Entering Gaussian System, Link 0=g03 Initial command: /usr/local/gaussian/g03/l1.exe /scratch/khassall/Gau-22768.inp -scrdir=/scratch/khassall/ Entering Link 1 = /usr/local/gaussian/g03/l1.exe PID= 22769. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision B.04, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2003. ********************************************* Gaussian 03: x86-Linux-G03RevB.04 2-Jun-2003 2-Feb-2006 ********************************************* %chk=4BisTMSPyrNMe/4BisTMSPyrNMe-1sa.chk Default route: MaxDisk=25000MB ----------------------------------- #rhf/3-21g* opt=(grad,calcfc,loose) ----------------------------------- 1/7=-1,10=4,18=40,38=1/1,3; 2/17=6,18=5,29=3,40=1/2; 3/5=5,7=1,11=1,16=1,25=1,30=1/1,2,3; 4/7=1/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11,27=-1018167296/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,18=40/3(1); 99//99; 2/29=3/2; 3/5=5,7=1,11=1,16=1,25=1,30=1/1,2,3; 4/5=5,7=1,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=40/3(-5); 2/29=3/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------- 4-BisTMS Pyridine NMe+ ---------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 r1 N 2 r2 1 a1 C 3 r3 2 a2 1 d1 0 C 4 r4 3 a3 2 d2 0 C 1 r5 2 a4 3 d3 0 C 6 r6 1 a5 2 d4 0 Si 7 r7 6 a6 1 d5 0 C 8 r8 7 a7 6 d6 0 C 8 r9 7 a8 6 d7 0 C 8 r10 7 a9 6 d8 0 Si 7 r11 6 a10 1 d9 0 C 12 r12 7 a11 6 d10 0 C 12 r13 7 a12 6 d11 0 C 12 r14 7 a13 6 d12 0 C 3 r15 2 a14 1 d13 0 H 1 r16 2 a15 3 d14 0 H 2 r17 1 a16 6 d15 0 H 4 r18 3 a17 2 d16 0 H 5 r19 4 a18 3 d17 0 H 7 r20 6 a19 1 d18 0 H 9 r21 8 a20 7 d19 0 H 9 r22 8 a21 7 d20 0 H 9 r23 8 a22 7 d21 0 H 10 r24 8 a23 7 d22 0 H 10 r25 8 a24 7 d23 0 H 10 r26 8 a25 7 d24 0 H 11 r27 8 a26 7 d25 0 H 11 r28 8 a27 7 d26 0 H 11 r29 8 a28 7 d27 0 H 13 r30 12 a29 7 d28 0 H 13 r31 12 a30 7 d29 0 H 13 r32 12 a31 7 d30 0 H 14 r33 12 a32 7 d31 0 H 14 r34 12 a33 7 d32 0 H 14 r35 12 a34 7 d33 0 H 15 r36 12 a35 7 d34 0 H 15 r37 12 a36 7 d35 0 H 15 r38 12 a37 7 d36 0 H 16 r39 3 a38 2 d37 0 H 16 r40 3 a39 2 d38 0 H 16 r41 3 a40 2 d39 0 Variables: r1 1.36239 r2 1.34561 r3 1.34802 r4 1.36074 r5 1.4051 r6 1.48814 r7 1.94246 r8 1.88514 r9 1.87875 r10 1.88303 r11 1.94522 r12 1.87797 r13 1.88326 r14 1.88235 r15 1.49444 r16 1.06768 r17 1.06875 r18 1.06954 r19 1.06893 r20 1.09279 r21 1.08822 r22 1.08696 r23 1.08823 r24 1.08852 r25 1.08817 r26 1.08509 r27 1.08856 r28 1.08659 r29 1.08777 r30 1.08847 r31 1.08632 r32 1.08726 r33 1.08818 r34 1.08815 r35 1.08791 r36 1.08886 r37 1.08698 r38 1.08618 r39 1.07951 r40 1.07776 r41 1.07914 a1 121.53074 a2 119.55146 a3 121.42833 a4 120.57218 a5 122.3449 a6 113.38413 a7 108.08824 a8 107.37966 a9 112.49648 a10 110.61147 a11 109.45312 a12 106.41044 a13 111.91192 a14 120.96009 a15 118.86866 a16 121.72321 a17 116.57879 a18 119.06873 a19 107.44407 a20 109.73387 a21 112.93095 a22 111.62893 a23 109.57728 a24 111.58931 a25 113.25326 a26 109.13684 a27 112.6877 a28 113.06317 a29 109.17171 a30 112.99422 a31 112.16636 a32 110.31541 a33 111.83646 a34 112.23261 a35 108.68492 a36 112.37706 a37 113.36506 a38 109.14972 a39 108.83972 a40 109.06716 d1 -0.0555 d2 0.01648 d3 0.09269 d4 180.1545 d6 328.06559 d7 210.68941 d8 88.8985 d10 180.41972 d11 61.81645 d12 303.03552 d13 180.71023 d14 180.08912 d15 180.1229 d16 180.02514 d17 179.91809 d18 185.94471 d19 187.04809 d20 67.58104 d21 305.7053 d22 174.66154 d23 56.24748 d24 294.33571 d25 179.2181 d26 60.45983 d27 297.86524 d28 186.36568 d29 67.27628 d30 304.96239 d31 178.26769 d32 59.12525 d33 297.65665 d34 184.20673 d35 66.27778 d36 302.95795 d37 112.07603 d38 352.30862 d39 232.94608 d5 299.55151 d9 75. Scan 24 15. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! r1 1.3624 calculate D2E/DX2 analytically ! ! r2 1.3456 calculate D2E/DX2 analytically ! ! r3 1.348 calculate D2E/DX2 analytically ! ! r4 1.3607 calculate D2E/DX2 analytically ! ! r5 1.4051 calculate D2E/DX2 analytically ! ! r6 1.4881 calculate D2E/DX2 analytically ! ! r7 1.9425 calculate D2E/DX2 analytically ! ! r8 1.8851 calculate D2E/DX2 analytically ! ! r9 1.8788 calculate D2E/DX2 analytically ! ! r10 1.883 calculate D2E/DX2 analytically ! ! r11 1.9452 calculate D2E/DX2 analytically ! ! r12 1.878 calculate D2E/DX2 analytically ! ! r13 1.8833 calculate D2E/DX2 analytically ! ! r14 1.8823 calculate D2E/DX2 analytically ! ! r15 1.4944 calculate D2E/DX2 analytically ! ! r16 1.0677 calculate D2E/DX2 analytically ! ! r17 1.0688 calculate D2E/DX2 analytically ! ! r18 1.0695 calculate D2E/DX2 analytically ! ! r19 1.0689 calculate D2E/DX2 analytically ! ! r20 1.0928 calculate D2E/DX2 analytically ! ! r21 1.0882 calculate D2E/DX2 analytically ! ! r22 1.087 calculate D2E/DX2 analytically ! ! r23 1.0882 calculate D2E/DX2 analytically ! ! r24 1.0885 calculate D2E/DX2 analytically ! ! r25 1.0882 calculate D2E/DX2 analytically ! ! r26 1.0851 calculate D2E/DX2 analytically ! ! r27 1.0886 calculate D2E/DX2 analytically ! ! r28 1.0866 calculate D2E/DX2 analytically ! ! r29 1.0878 calculate D2E/DX2 analytically ! ! r30 1.0885 calculate D2E/DX2 analytically ! ! r31 1.0863 calculate D2E/DX2 analytically ! ! r32 1.0873 calculate D2E/DX2 analytically ! ! r33 1.0882 calculate D2E/DX2 analytically ! ! r34 1.0882 calculate D2E/DX2 analytically ! ! r35 1.0879 calculate D2E/DX2 analytically ! ! r36 1.0889 calculate D2E/DX2 analytically ! ! r37 1.087 calculate D2E/DX2 analytically ! ! r38 1.0862 calculate D2E/DX2 analytically ! ! r39 1.0795 calculate D2E/DX2 analytically ! ! r40 1.0778 calculate D2E/DX2 analytically ! ! r41 1.0791 calculate D2E/DX2 analytically ! ! a1 121.5307 calculate D2E/DX2 analytically ! ! a2 119.5515 calculate D2E/DX2 analytically ! ! a3 121.4283 calculate D2E/DX2 analytically ! ! a4 120.5722 calculate D2E/DX2 analytically ! ! a5 122.3449 calculate D2E/DX2 analytically ! ! a6 113.3841 calculate D2E/DX2 analytically ! ! a7 108.0882 calculate D2E/DX2 analytically ! ! a8 107.3797 calculate D2E/DX2 analytically ! ! a9 112.4965 calculate D2E/DX2 analytically ! ! a10 110.6115 calculate D2E/DX2 analytically ! ! a11 109.4531 calculate D2E/DX2 analytically ! ! a12 106.4104 calculate D2E/DX2 analytically ! ! a13 111.9119 calculate D2E/DX2 analytically ! ! a14 120.9601 calculate D2E/DX2 analytically ! ! a15 118.8687 calculate D2E/DX2 analytically ! ! a16 121.7232 calculate D2E/DX2 analytically ! ! a17 116.5788 calculate D2E/DX2 analytically ! ! a18 119.0687 calculate D2E/DX2 analytically ! ! a19 107.4441 calculate D2E/DX2 analytically ! ! a20 109.7339 calculate D2E/DX2 analytically ! ! a21 112.9309 calculate D2E/DX2 analytically ! ! a22 111.6289 calculate D2E/DX2 analytically ! ! a23 109.5773 calculate D2E/DX2 analytically ! ! a24 111.5893 calculate D2E/DX2 analytically ! ! a25 113.2533 calculate D2E/DX2 analytically ! ! a26 109.1368 calculate D2E/DX2 analytically ! ! a27 112.6877 calculate D2E/DX2 analytically ! ! a28 113.0632 calculate D2E/DX2 analytically ! ! a29 109.1717 calculate D2E/DX2 analytically ! ! a30 112.9942 calculate D2E/DX2 analytically ! ! a31 112.1664 calculate D2E/DX2 analytically ! ! a32 110.3154 calculate D2E/DX2 analytically ! ! a33 111.8365 calculate D2E/DX2 analytically ! ! a34 112.2326 calculate D2E/DX2 analytically ! ! a35 108.6849 calculate D2E/DX2 analytically ! ! a36 112.3771 calculate D2E/DX2 analytically ! ! a37 113.3651 calculate D2E/DX2 analytically ! ! a38 109.1497 calculate D2E/DX2 analytically ! ! a39 108.8397 calculate D2E/DX2 analytically ! ! a40 109.0672 calculate D2E/DX2 analytically ! ! d1 -0.0555 calculate D2E/DX2 analytically ! ! d2 0.0165 calculate D2E/DX2 analytically ! ! d3 0.0927 calculate D2E/DX2 analytically ! ! d4 180.1545 calculate D2E/DX2 analytically ! ! d6 328.0656 calculate D2E/DX2 analytically ! ! d7 210.6894 calculate D2E/DX2 analytically ! ! d8 88.8985 calculate D2E/DX2 analytically ! ! d10 180.4197 calculate D2E/DX2 analytically ! ! d11 61.8165 calculate D2E/DX2 analytically ! ! d12 303.0355 calculate D2E/DX2 analytically ! ! d13 180.7102 calculate D2E/DX2 analytically ! ! d14 180.0891 calculate D2E/DX2 analytically ! ! d15 180.1229 calculate D2E/DX2 analytically ! ! d16 180.0251 calculate D2E/DX2 analytically ! ! d17 179.9181 calculate D2E/DX2 analytically ! ! d18 185.9447 calculate D2E/DX2 analytically ! ! d19 187.0481 calculate D2E/DX2 analytically ! ! d20 67.581 calculate D2E/DX2 analytically ! ! d21 305.7053 calculate D2E/DX2 analytically ! ! d22 174.6615 calculate D2E/DX2 analytically ! ! d23 56.2475 calculate D2E/DX2 analytically ! ! d24 294.3357 calculate D2E/DX2 analytically ! ! d25 179.2181 calculate D2E/DX2 analytically ! ! d26 60.4598 calculate D2E/DX2 analytically ! ! d27 297.8652 calculate D2E/DX2 analytically ! ! d28 186.3657 calculate D2E/DX2 analytically ! ! d29 67.2763 calculate D2E/DX2 analytically ! ! d30 304.9624 calculate D2E/DX2 analytically ! ! d31 178.2677 calculate D2E/DX2 analytically ! ! d32 59.1252 calculate D2E/DX2 analytically ! ! d33 297.6566 calculate D2E/DX2 analytically ! ! d34 184.2067 calculate D2E/DX2 analytically ! ! d35 66.2778 calculate D2E/DX2 analytically ! ! d36 302.9579 calculate D2E/DX2 analytically ! ! d37 112.076 calculate D2E/DX2 analytically ! ! d38 352.3086 calculate D2E/DX2 analytically ! ! d39 232.9461 calculate D2E/DX2 analytically ! ! d5 299.5515 calculate D2E/DX2 analytically ! ! d9 75.0 Scan ! ------------------------------------------------------------------------ Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of optimizations in scan= 25 Number of steps in this run= 130 maximum allowed number of steps= 240. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.362391( 1) 3 3 N 2 1.345605( 2) 1 121.531( 42) 4 4 C 3 1.348017( 3) 2 119.551( 43) 1 -0.056( 82) 0 5 5 C 4 1.360744( 4) 3 121.428( 44) 2 0.016( 83) 0 6 6 C 1 1.405104( 5) 2 120.572( 45) 3 0.093( 84) 0 7 7 C 6 1.488136( 6) 1 122.345( 46) 2 180.154( 85) 0 8 8 Si 7 1.942461( 7) 6 113.384( 47) 1 299.552( 86) 0 9 9 C 8 1.885139( 8) 7 108.088( 48) 6 328.066( 87) 0 10 10 C 8 1.878752( 9) 7 107.380( 49) 6 210.689( 88) 0 11 11 C 8 1.883026( 10) 7 112.496( 50) 6 88.898( 89) 0 12 12 Si 7 1.945223( 11) 6 110.611( 51) 1 75.000( 90) 0 13 13 C 12 1.877975( 12) 7 109.453( 52) 6 180.420( 91) 0 14 14 C 12 1.883255( 13) 7 106.410( 53) 6 61.816( 92) 0 15 15 C 12 1.882346( 14) 7 111.912( 54) 6 303.036( 93) 0 16 16 C 3 1.494440( 15) 2 120.960( 55) 1 180.710( 94) 0 17 17 H 1 1.067684( 16) 2 118.869( 56) 3 180.089( 95) 0 18 18 H 2 1.068753( 17) 1 121.723( 57) 6 180.123( 96) 0 19 19 H 4 1.069541( 18) 3 116.579( 58) 2 180.025( 97) 0 20 20 H 5 1.068926( 19) 4 119.069( 59) 3 179.918( 98) 0 21 21 H 7 1.092791( 20) 6 107.444( 60) 1 185.945( 99) 0 22 22 H 9 1.088217( 21) 8 109.734( 61) 7 187.048(100) 0 23 23 H 9 1.086956( 22) 8 112.931( 62) 7 67.581(101) 0 24 24 H 9 1.088228( 23) 8 111.629( 63) 7 305.705(102) 0 25 25 H 10 1.088518( 24) 8 109.577( 64) 7 174.662(103) 0 26 26 H 10 1.088174( 25) 8 111.589( 65) 7 56.247(104) 0 27 27 H 10 1.085093( 26) 8 113.253( 66) 7 294.336(105) 0 28 28 H 11 1.088563( 27) 8 109.137( 67) 7 179.218(106) 0 29 29 H 11 1.086589( 28) 8 112.688( 68) 7 60.460(107) 0 30 30 H 11 1.087771( 29) 8 113.063( 69) 7 297.865(108) 0 31 31 H 13 1.088470( 30) 12 109.172( 70) 7 186.366(109) 0 32 32 H 13 1.086320( 31) 12 112.994( 71) 7 67.276(110) 0 33 33 H 13 1.087258( 32) 12 112.166( 72) 7 304.962(111) 0 34 34 H 14 1.088176( 33) 12 110.315( 73) 7 178.268(112) 0 35 35 H 14 1.088155( 34) 12 111.836( 74) 7 59.125(113) 0 36 36 H 14 1.087906( 35) 12 112.233( 75) 7 297.657(114) 0 37 37 H 15 1.088861( 36) 12 108.685( 76) 7 184.207(115) 0 38 38 H 15 1.086980( 37) 12 112.377( 77) 7 66.278(116) 0 39 39 H 15 1.086178( 38) 12 113.365( 78) 7 302.958(117) 0 40 40 H 16 1.079506( 39) 3 109.150( 79) 2 112.076(118) 0 41 41 H 16 1.077761( 40) 3 108.840( 80) 2 352.309(119) 0 42 42 H 16 1.079143( 41) 3 109.067( 81) 2 232.946(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.362391 3 7 0 1.146940 0.000000 2.066083 4 6 0 2.326878 -0.001136 1.414244 5 6 0 2.386483 -0.001955 0.054806 6 6 0 1.209778 -0.001957 -0.714669 7 6 0 1.255821 0.001359 -2.202089 8 14 0 0.396118 -1.545204 -3.003470 9 6 0 0.617530 -3.008482 -1.835762 10 6 0 1.289130 -1.911207 -4.615389 11 6 0 -1.440131 -1.267937 -3.315079 12 14 0 0.811259 1.762982 -2.897028 13 6 0 0.866524 1.727162 -4.773848 14 6 0 2.126703 2.940818 -2.242079 15 6 0 -0.877181 2.346551 -2.303864 16 6 0 1.132107 -0.015885 3.560365 17 1 0 -0.935001 0.001454 -0.515482 18 1 0 -0.909079 -0.000479 1.924359 19 1 0 3.208279 -0.001502 2.020091 20 1 0 3.342616 -0.001510 -0.423118 21 1 0 2.302060 -0.109057 -2.497698 22 1 0 0.255930 -3.917261 -2.312818 23 1 0 0.067801 -2.894518 -0.905018 24 1 0 1.665096 -3.170053 -1.589305 25 1 0 0.897284 -2.829486 -5.049085 26 1 0 2.355127 -2.062080 -4.457239 27 1 0 1.170699 -1.128890 -5.357939 28 1 0 -1.862513 -2.159262 -3.775626 29 1 0 -1.629936 -0.439486 -3.992072 30 1 0 -2.004858 -1.088685 -2.402830 31 1 0 0.729008 2.737455 -5.154853 32 1 0 0.084637 1.111745 -5.209745 33 1 0 1.822461 1.370365 -5.149361 34 1 0 1.955059 3.946727 -2.619986 35 1 0 3.126110 2.646394 -2.556053 36 1 0 2.121129 3.001199 -1.155864 37 1 0 -1.104634 3.298548 -2.780923 38 1 0 -0.901746 2.519827 -1.231064 39 1 0 -1.682895 1.664315 -2.559133 40 1 0 1.517958 -0.962140 3.908292 41 1 0 0.116995 0.110476 3.899702 42 1 0 1.737869 0.798205 3.927600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362391 0.000000 3 N 2.363085 1.345605 0.000000 4 C 2.722949 2.327456 1.348017 0.000000 5 C 2.387113 2.721228 2.362564 1.360744 0.000000 6 C 1.405104 2.403694 2.781462 2.404201 1.405961 7 C 2.535012 3.779233 4.269561 3.771609 2.524279 8 Si 3.400794 4.648151 5.352734 5.062428 3.961846 9 C 3.578035 4.434015 4.955364 4.746424 3.967701 10 C 5.159107 6.406904 6.950899 6.409506 5.163347 11 C 3.830325 5.055726 6.103893 6.177511 5.253743 12 Si 3.486979 4.680694 5.277619 4.898600 3.782811 13 C 5.150104 6.433302 7.060196 6.588788 5.349394 14 C 4.265934 5.115025 5.307410 4.697218 3.742068 15 C 3.403460 4.440402 5.357220 5.440768 4.661578 16 C 3.736057 2.472450 1.494440 2.456325 3.723251 17 H 1.067684 2.097769 3.316467 3.789948 3.370088 18 H 2.128281 1.068753 2.060898 3.275918 3.788926 19 H 3.791283 3.275000 2.061852 1.069541 2.130186 20 H 3.369290 3.789608 3.319205 2.099434 1.068926 21 H 3.398510 4.495738 4.708959 3.913509 2.556144 22 H 4.556266 5.377508 5.942525 5.789288 5.047229 23 H 3.033461 3.677496 4.286049 4.342127 3.829422 24 H 3.917610 4.640505 4.866167 4.416027 3.641476 25 H 5.856993 7.065277 7.661197 7.198467 6.021823 26 H 5.446630 6.608093 6.947347 6.222749 4.960207 27 H 5.599325 6.914316 7.509399 6.962115 5.660912 28 H 4.731460 5.876273 6.916992 7.010225 6.113931 29 H 4.334337 5.614277 6.678729 6.713924 5.718416 30 H 3.313349 4.402451 5.575863 5.875096 5.148284 31 H 5.881974 7.106305 7.733708 7.294252 6.114911 32 H 5.327718 6.666041 7.436540 7.081199 5.852719 33 H 5.631623 6.899433 7.375423 6.724311 5.411538 34 H 5.124766 5.937864 6.179721 5.656755 4.788812 35 H 4.827978 5.668348 5.681959 4.838537 3.791752 36 H 3.852584 4.455108 4.509676 3.957499 3.248856 37 H 4.453557 5.409961 6.280404 6.345283 5.578761 38 H 2.945877 3.726752 4.627939 4.876159 4.338813 39 H 3.485863 4.580440 5.671907 5.885553 5.115562 40 H 4.301704 3.116332 2.111185 2.792518 4.065175 41 H 3.903020 2.542408 2.105980 3.327693 4.466144 42 H 4.368451 3.199628 2.109875 2.702376 4.007429 6 7 8 9 10 6 C 0.000000 7 C 1.488136 0.000000 8 Si 2.877892 1.942461 0.000000 9 C 3.262944 3.098508 1.885139 0.000000 10 C 4.343634 3.079454 1.878752 3.062904 0.000000 11 C 3.922608 3.180883 1.883026 3.074386 3.090868 12 Si 2.834876 1.945223 3.335831 4.891900 4.084213 13 C 4.425450 3.121521 3.750186 5.578590 3.666257 14 C 3.440008 3.066016 4.868165 6.151168 5.465920 15 C 3.520857 3.171748 4.154094 5.579397 5.307030 16 C 4.275762 5.763808 6.779707 6.191819 8.394037 17 H 2.154011 2.764840 3.217781 3.634998 5.041257 18 H 3.384379 4.659867 5.326651 5.051448 7.159001 19 H 3.387170 4.651764 5.960489 5.533671 7.166569 20 H 2.152673 2.742164 4.209876 4.296922 5.043698 21 H 2.093739 1.092791 2.439455 3.417962 2.959458 22 H 4.335148 4.045692 2.474532 1.088217 3.223909 23 H 3.115646 3.388197 2.516335 1.086956 4.028076 24 H 3.318001 3.255896 2.500060 1.088228 3.298973 25 H 5.184567 4.030833 2.466797 3.230440 1.088518 26 H 4.422981 3.248377 2.493656 3.284366 1.088174 27 H 4.778228 3.353222 2.513328 4.030458 1.085093 28 H 4.843800 4.107104 2.464692 3.261113 3.271022 29 H 4.358529 3.424321 2.510944 4.037390 3.327977 30 H 3.790085 3.443910 2.516716 3.299106 4.052445 31 H 5.239347 4.059873 4.804210 6.636610 4.713260 32 H 4.765709 3.413301 3.467570 5.352010 3.307915 33 H 4.682429 3.298738 3.890995 5.621930 3.367237 34 H 4.447221 4.028585 5.721770 7.125933 6.224186 35 H 3.751905 3.258755 5.022204 6.228115 5.327954 36 H 3.169252 3.292778 5.201835 6.232121 6.065663 37 H 4.529817 4.096127 5.075797 6.605892 6.019711 38 H 3.329353 3.455527 4.620644 5.765073 5.990631 39 H 3.813931 3.395431 3.849771 5.258351 5.083845 40 H 4.731669 6.191430 7.026447 6.163802 8.579408 41 H 4.743336 6.208114 7.104433 6.547823 8.829942 42 H 4.740232 6.200034 7.438521 6.997312 8.973569 11 12 13 14 15 11 C 0.000000 12 Si 3.798683 0.000000 13 C 4.052071 1.877975 0.000000 14 C 5.620254 1.883255 3.077477 0.000000 15 C 3.795259 1.882346 3.086255 3.062726 0.000000 16 C 7.446864 6.705613 8.518677 6.587843 6.633817 17 H 3.115166 3.438629 4.935305 4.582033 2.949768 18 H 5.416657 5.414345 7.141672 5.935183 4.836056 19 H 7.188575 5.747797 7.391191 5.290855 6.395383 20 H 5.730789 3.954926 5.296054 3.666655 5.182402 21 H 4.001888 2.426208 3.257810 3.065588 4.021836 22 H 3.301526 5.737147 6.187811 7.109011 6.365482 23 H 3.275366 5.119877 6.079944 6.330715 5.506230 24 H 4.029736 5.174361 5.895909 6.162949 6.116101 25 H 3.302835 5.072427 4.565057 6.533542 6.121792 26 H 4.042175 4.410089 4.083446 5.476139 5.875446 27 H 3.317988 3.814211 2.930993 5.213929 5.059633 28 H 1.088563 4.827524 4.852667 6.654053 4.841417 29 H 1.086589 3.465460 3.396740 5.348015 3.343455 30 H 1.087771 4.038162 4.668571 5.773433 3.616946 31 H 4.912544 2.460515 1.088470 3.237153 3.295571 32 H 3.402582 2.510129 1.086320 4.040121 3.300604 33 H 4.579271 2.499936 1.087258 3.318310 4.042012 34 H 6.261244 2.480679 3.278795 1.088176 3.268345 35 H 6.062068 2.501044 3.296867 1.088155 4.022418 36 H 5.964084 2.506111 4.035717 1.087906 3.276634 37 H 4.609844 2.458066 3.213482 3.295431 1.088861 38 H 4.356619 2.506518 4.038119 3.220386 1.086980 39 H 3.037843 2.518871 3.377639 4.030263 1.086178 40 H 7.811588 7.364652 9.112424 7.309631 7.434717 41 H 7.508511 7.029105 8.854712 7.054873 6.668781 42 H 8.174658 6.954492 8.794168 6.542700 6.933037 16 17 18 19 20 16 C 0.000000 17 H 4.570095 0.000000 18 H 2.615951 2.439979 0.000000 19 H 2.585177 4.857561 4.118471 0.000000 20 H 4.555732 4.278615 4.856703 2.446900 0.000000 21 H 6.170705 3.797362 5.466058 4.609037 2.323403 22 H 7.105118 4.472702 5.886602 6.543977 5.332138 23 H 5.418388 3.089337 4.163547 5.175752 4.396150 24 H 6.062339 4.239346 5.386873 5.044688 3.770110 25 H 9.060581 5.650226 7.739195 7.956849 5.947829 26 H 8.364489 5.533585 7.458554 6.850523 4.636293 27 H 8.987571 5.400097 7.657065 7.736800 5.508237 28 H 8.208446 4.019641 6.169214 7.997449 6.556567 29 H 8.052802 3.572680 5.976329 7.729570 6.136410 30 H 6.822840 2.427979 4.594506 6.922499 5.804885 31 H 9.148683 5.637232 7.764976 8.070223 6.059884 32 H 8.904132 4.930366 7.288343 7.954055 5.896233 33 H 8.846333 5.563304 7.705714 7.429910 5.150756 34 H 7.387576 5.324148 6.665942 6.220079 4.726533 35 H 6.962352 5.258541 6.585042 5.287646 3.407005 36 H 5.685400 4.329952 5.261179 4.503865 3.323433 37 H 7.496693 4.003976 5.749913 7.248537 6.018942 38 H 5.790008 2.618275 4.038402 5.815446 5.002452 39 H 6.942303 2.738789 4.844794 6.904189 5.709054 40 H 1.079506 5.149301 3.278917 2.710223 4.797218 41 H 1.077761 4.540091 2.228704 3.619601 5.394807 42 H 1.079143 5.245953 3.414265 2.537760 4.705689 21 22 23 24 25 21 H 0.000000 22 H 4.327037 0.000000 23 H 3.909902 1.750227 0.000000 24 H 3.255855 1.751439 1.759408 0.000000 25 H 3.985437 3.013594 4.226767 3.560281 0.000000 26 H 2.767113 3.528012 4.306168 3.150999 1.750572 27 H 3.240528 4.229016 4.915519 4.314322 1.749906 28 H 4.814573 3.117398 3.536538 4.271501 3.112455 29 H 4.219352 4.297826 4.294112 4.907802 3.635411 30 H 4.417942 3.622168 3.130557 4.296798 4.295984 31 H 4.199714 7.251635 7.086424 6.963335 5.570488 32 H 3.709788 5.806241 5.880569 5.825738 4.027345 33 H 3.074089 6.201530 6.267575 5.771841 4.301715 34 H 4.072438 8.051316 7.301060 7.196869 7.275745 35 H 2.876626 7.167891 6.540709 6.074555 6.416241 36 H 3.392189 7.258277 6.248084 6.203239 7.117011 37 H 4.826754 7.357863 6.576297 7.136816 6.834108 38 H 4.333563 6.629216 5.510123 6.252339 6.813879 39 H 4.362166 5.913857 5.155966 5.959926 5.749037 40 H 6.509936 7.001976 5.385629 5.926222 9.170978 41 H 6.763832 7.405226 5.667252 6.579338 9.451615 42 H 6.513516 7.960815 6.307101 6.796220 9.718416 26 27 28 29 30 26 H 0.000000 27 H 1.756409 0.000000 28 H 4.273468 3.572920 0.000000 29 H 4.327807 3.191305 1.748877 0.000000 30 H 4.917068 4.338024 1.746701 1.757190 0.000000 31 H 5.115317 3.896789 5.709298 4.124273 5.448578 32 H 3.974236 2.494382 4.067872 2.613198 4.133601 33 H 3.541813 2.591250 5.284359 4.066192 5.314012 34 H 6.296134 5.820094 7.293316 5.828693 6.409639 35 H 5.136015 5.091854 7.033353 5.848485 6.348317 36 H 6.049018 5.968114 7.025874 5.826909 5.941871 37 H 6.596689 5.605387 5.599241 3.964306 4.494571 38 H 6.481458 5.885513 5.412184 4.112293 3.951108 39 H 5.813299 4.876301 4.016448 2.545996 2.776167 40 H 8.478964 9.274235 8.479581 8.520455 7.228866 41 H 8.920073 9.399481 8.245048 8.101501 6.757378 42 H 8.880753 9.500349 9.002724 8.694550 7.592279 31 32 33 34 35 31 H 0.000000 32 H 1.749617 0.000000 33 H 1.750602 1.757999 0.000000 34 H 3.064489 4.271118 3.612889 0.000000 35 H 3.536687 4.318308 3.170647 1.751089 0.000000 36 H 4.242579 4.914395 4.323985 1.750787 1.759660 37 H 3.051657 3.477880 4.230281 3.131734 4.286615 38 H 4.254743 4.334229 4.908728 3.482309 4.242079 39 H 3.702251 3.233457 4.368433 4.295092 4.908260 40 H 9.820898 9.460127 9.358119 8.179636 7.575977 41 H 9.447780 9.164366 9.294164 7.784705 7.560584 42 H 9.341812 9.290993 9.095370 7.268510 6.883369 36 37 38 39 40 36 H 0.000000 37 H 3.624194 0.000000 38 H 3.061886 1.746319 0.000000 39 H 4.269311 1.747654 1.762346 0.000000 40 H 6.458912 8.353266 6.662736 7.679279 0.000000 41 H 6.158862 7.502461 5.759129 6.882628 1.764448 42 H 5.553528 7.702975 6.045111 7.384408 1.774132 41 42 41 H 0.000000 42 H 1.760960 0.000000 Interatomic angles: C1-C2-N3=121.5307 C2-N3-C4=119.5515 N3-C4-C5=121.4283 C2-C1-C6=120.5722 C1-C6-C7=122.3449 C6-C7-Si8=113.3841 C7-Si8-C9=108.0882 C7-Si8-C10=107.3797 C9-Si8-C10=108.9298 C7-Si8-C11=112.4965 C9-Si8-C11=109.3497 C10-Si8-C11=110.5007 C6-C7-Si12=110.6115 Si8-C7-Si12=118.1968 C7-Si12-C13=109.4531 C7-Si12-C14=106.4104 C13-Si12-C14=109.812 C7-Si12-C15=111.9119 C13-Si12-C15=110.3183 C14-Si12-C15=108.8477 C2-N3-C16=120.9601 C4-N3-C16=119.4841 C2-C1-H17=118.8687 C6-C1-H17=120.5592 C1-C2-H18=121.7232 N3-C2-H18=116.746 N3-C4-H19=116.5788 C5-C4-H19=121.9929 C4-C5-H20=119.0687 C6-C7-H21=107.4441 Si8-C7-H21=103.3962 Si12-C7-H21=102.3374 Si8-C9-H22=109.7339 Si8-C9-H23=112.9309 H22-C9-H23=107.1507 Si8-C9-H24=111.6289 H22-C9-H24=107.1674 H23-C9-H24=107.9684 Si8-C10-H25=109.5773 Si8-C10-H26=111.5893 H25-C10-H26=107.0728 Si8-C10-H27=113.2533 H25-C10-H27=107.2337 H26-C10-H27=107.8385 Si8-C11-H28=109.1368 Si8-C11-H29=112.6877 H28-C11-H29=107.0324 Si8-C11-H30=113.0632 H28-C11-H30=106.756 H29-C11-H30=107.8294 Si12-C13-H31=109.1717 Si12-C13-H32=112.9942 H31-C13-H32=107.1238 Si12-C13-H33=112.1664 H31-C13-H33=107.1442 H32-C13-H33=107.9585 Si12-C14-H34=110.3154 Si12-C14-H35=111.8365 H34-C14-H35=107.1445 Si12-C14-H36=112.2326 H34-C14-H36=107.1354 H35-C14-H36=107.9275 Si12-C15-H37=108.6849 Si12-C15-H38=112.3771 H37-C15-H38=106.7572 Si12-C15-H39=113.3651 H37-C15-H39=106.9321 H38-C15-H39=108.3797 N3-C16-H40=109.1497 N3-C16-H41=108.8397 H40-C16-H41=109.752 N3-C16-H42=109.0672 H40-C16-H42=110.5452 H41-C16-H42=109.4579 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.386948 -0.202176 0.936629 2 6 0 2.738617 -0.217936 1.106486 3 7 0 3.580185 -0.061380 0.068263 4 6 0 3.081022 0.114472 -1.171521 5 6 0 1.739741 0.137947 -1.399642 6 6 0 0.829187 -0.022125 -0.340399 7 6 0 -0.640792 0.004974 -0.570568 8 14 0 -1.533239 -1.639636 -0.049076 9 6 0 -0.337455 -3.069365 -0.331438 10 6 0 -3.018414 -1.854942 -1.179390 11 6 0 -2.073815 -1.625336 1.754631 12 14 0 -1.397383 1.692423 0.032740 13 6 0 -3.252287 1.686623 -0.260663 14 6 0 -0.590815 3.039289 -1.007476 15 6 0 -1.023829 2.020588 1.848227 16 6 0 5.060956 -0.096515 0.266839 17 1 0 0.758601 -0.329037 1.790466 18 1 0 3.182494 -0.355452 2.068929 19 1 0 3.792314 0.233667 -1.961314 20 1 0 1.385130 0.281212 -2.397804 21 1 0 -0.802530 0.049366 -1.650412 22 1 0 -0.850022 -4.015070 -0.166715 23 1 0 0.516480 -3.046295 0.340676 24 1 0 0.039107 -3.081674 -1.352363 25 1 0 -3.491681 -2.814892 -0.980936 26 1 0 -2.727229 -1.852996 -2.227880 27 1 0 -3.775050 -1.089202 -1.043118 28 1 0 -2.577716 -2.562688 1.983594 29 1 0 -2.774636 -0.824951 1.975784 30 1 0 -1.240531 -1.539600 2.448558 31 1 0 -3.654103 2.671038 -0.027770 32 1 0 -3.778492 0.970392 0.364007 33 1 0 -3.502979 1.475161 -1.297276 34 1 0 -0.993796 4.014429 -0.741325 35 1 0 -0.775425 2.895080 -2.070116 36 1 0 0.485759 3.085674 -0.857890 37 1 0 -1.531807 2.935511 2.149045 38 1 0 0.036322 2.176119 2.031030 39 1 0 -1.373370 1.232724 2.509191 40 1 0 5.460587 -0.981517 -0.204754 41 1 0 5.269866 -0.121164 1.323872 42 1 0 5.495716 0.791820 -0.164897 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5590972 0.3060733 0.2453981 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1428.0241867043 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.68118371 A.U. after 15 cycles Convg = 0.5436D-08 -V/T = 2.0050 S**2 = 0.0000 Range of M.O.s used for correlation: 1 216 NBasis= 216 NAE= 69 NBE= 69 NFC= 0 NFV= 0 NROrb= 216 NOA= 69 NOB= 69 NVA= 147 NVB= 147 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 43 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 129 IRICut= 82 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 129 degrees of freedom in the 1st order CPHF. 126 vectors were produced by pass 0. AX will form 126 AO Fock derivatives at one time. 126 vectors were produced by pass 1. 126 vectors were produced by pass 2. 126 vectors were produced by pass 3. 126 vectors were produced by pass 4. 34 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 5.92D-15 Conv= 1.00D-12. Inverted reduced A of dimension 667 with in-core refinement. Isotropic polarizability for W= 0.000000 161.50 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -68.47629 -68.47434 -15.75929 -11.41885 -11.41721 Alpha occ. eigenvalues -- -11.39114 -11.37791 -11.34731 -11.34652 -11.27482 Alpha occ. eigenvalues -- -11.23935 -11.23903 -11.23676 -11.23633 -11.23473 Alpha occ. eigenvalues -- -11.23102 -6.20670 -6.20480 -4.30897 -4.30859 Alpha occ. eigenvalues -- -4.30846 -4.30699 -4.30670 -4.30661 -1.50979 Alpha occ. eigenvalues -- -1.29876 -1.23357 -1.16775 -1.09874 -1.06700 Alpha occ. eigenvalues -- -1.06405 -1.05696 -1.02961 -1.02721 -1.02560 Alpha occ. eigenvalues -- -1.02146 -0.98823 -0.88956 -0.87304 -0.82513 Alpha occ. eigenvalues -- -0.81526 -0.79694 -0.76949 -0.75076 -0.73805 Alpha occ. eigenvalues -- -0.71856 -0.70756 -0.69456 -0.68316 -0.67553 Alpha occ. eigenvalues -- -0.67275 -0.66466 -0.66219 -0.65868 -0.65271 Alpha occ. eigenvalues -- -0.64061 -0.63658 -0.63320 -0.63021 -0.62947 Alpha occ. eigenvalues -- -0.62477 -0.58778 -0.57036 -0.53688 -0.53501 Alpha occ. eigenvalues -- -0.53379 -0.52998 -0.52415 -0.48779 Alpha virt. eigenvalues -- -0.07189 -0.02802 0.08505 0.11446 0.11919 Alpha virt. eigenvalues -- 0.13555 0.14097 0.14562 0.14863 0.15107 Alpha virt. eigenvalues -- 0.15483 0.16235 0.16436 0.17895 0.18776 Alpha virt. eigenvalues -- 0.19185 0.19978 0.20464 0.20775 0.21408 Alpha virt. eigenvalues -- 0.21614 0.21717 0.22544 0.22887 0.23018 Alpha virt. eigenvalues -- 0.24111 0.25298 0.26320 0.26470 0.27066 Alpha virt. eigenvalues -- 0.28074 0.28731 0.29387 0.30489 0.30882 Alpha virt. eigenvalues -- 0.31618 0.32684 0.34039 0.34756 0.37874 Alpha virt. eigenvalues -- 0.39477 0.39978 0.43219 0.53418 0.54189 Alpha virt. eigenvalues -- 0.55400 0.55722 0.56186 0.57637 0.58231 Alpha virt. eigenvalues -- 0.59375 0.61399 0.61732 0.66945 0.68842 Alpha virt. eigenvalues -- 0.71023 0.72625 0.75112 0.76738 0.78058 Alpha virt. eigenvalues -- 0.79178 0.81890 0.84053 0.84606 0.85114 Alpha virt. eigenvalues -- 0.85827 0.86470 0.87170 0.88053 0.90512 Alpha virt. eigenvalues -- 0.91237 0.92256 0.93507 0.97163 0.97453 Alpha virt. eigenvalues -- 0.98770 1.01114 1.01947 1.04095 1.04536 Alpha virt. eigenvalues -- 1.05698 1.07141 1.08309 1.08885 1.09963 Alpha virt. eigenvalues -- 1.10126 1.10754 1.10969 1.11416 1.13264 Alpha virt. eigenvalues -- 1.14084 1.14193 1.16035 1.16600 1.16987 Alpha virt. eigenvalues -- 1.18239 1.18871 1.19011 1.20576 1.20963 Alpha virt. eigenvalues -- 1.22800 1.23669 1.23904 1.24745 1.25791 Alpha virt. eigenvalues -- 1.26425 1.27273 1.27855 1.28393 1.28499 Alpha virt. eigenvalues -- 1.30229 1.30855 1.31250 1.32438 1.33080 Alpha virt. eigenvalues -- 1.33840 1.35692 1.36778 1.36896 1.38524 Alpha virt. eigenvalues -- 1.38650 1.39945 1.40584 1.42518 1.43889 Alpha virt. eigenvalues -- 1.47068 1.49723 1.53736 1.55210 1.62713 Alpha virt. eigenvalues -- 1.71002 1.80992 1.84186 1.88623 2.01665 Alpha virt. eigenvalues -- 2.04589 2.06744 2.09518 2.10568 2.12973 Alpha virt. eigenvalues -- 2.15954 2.20774 2.29732 2.50532 2.72068 Alpha virt. eigenvalues -- 2.74875 3.08273 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.310900 0.497570 -0.037057 0.001833 -0.086882 0.380089 2 C 0.497570 4.875232 0.242778 -0.101788 -0.000445 -0.103335 3 N -0.037057 0.242778 7.563187 0.239332 -0.035875 -0.032568 4 C 0.001833 -0.101788 0.239332 4.892837 0.493160 -0.109373 5 C -0.086882 -0.000445 -0.035875 0.493160 5.260356 0.397764 6 C 0.380089 -0.103335 -0.032568 -0.109373 0.397764 5.404807 7 C -0.054017 0.001185 0.000045 0.002282 -0.056855 0.243637 8 Si -0.008555 0.000293 0.000025 -0.000200 0.001285 -0.058121 9 C -0.000213 -0.000129 0.000000 0.000015 0.000052 -0.003522 10 C 0.000004 0.000000 0.000000 0.000000 -0.000008 0.000808 11 C -0.000501 0.000018 0.000000 0.000000 -0.000010 -0.000159 12 Si -0.008382 0.000506 0.000015 -0.000070 -0.001337 -0.072240 13 C -0.000001 0.000000 0.000000 0.000000 -0.000005 0.000753 14 C -0.000072 -0.000003 0.000000 -0.000033 0.000147 -0.000131 15 C -0.000850 -0.000108 0.000000 0.000004 -0.000005 -0.000858 16 C 0.002065 -0.044150 0.147217 -0.049345 0.001250 -0.000239 17 H 0.385495 -0.025213 0.002166 -0.000057 0.002043 -0.023039 18 H -0.026640 0.378497 -0.032883 0.002105 -0.000462 0.002733 19 H -0.000483 0.002058 -0.031885 0.379056 -0.025995 0.002734 20 H 0.002239 -0.000085 0.002159 -0.026757 0.390100 -0.025189 21 H 0.003569 -0.000095 -0.000001 0.000455 -0.002581 -0.058977 22 H 0.000012 0.000001 0.000000 0.000000 0.000002 0.000091 23 H 0.001635 0.000186 -0.000006 -0.000018 0.000009 0.000822 24 H 0.000130 -0.000004 -0.000001 0.000014 0.000261 0.000649 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000010 26 H 0.000000 0.000000 0.000000 0.000000 -0.000002 -0.000014 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000005 28 H 0.000006 0.000000 0.000000 0.000000 0.000000 -0.000001 29 H 0.000015 0.000000 0.000000 0.000000 0.000000 0.000028 30 H -0.000139 0.000014 0.000000 0.000000 0.000002 0.000055 31 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000008 32 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000012 33 H 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0.283481 -0.019113 -0.017364 -0.017650 0.279489 8 Si 0.283481 11.421652 0.345435 0.345996 0.326509 -0.010368 9 C -0.019113 0.345435 5.611329 -0.020000 -0.021362 0.000515 10 C -0.017364 0.345996 -0.020000 5.619370 -0.017745 -0.000907 11 C -0.017650 0.326509 -0.021362 -0.017745 5.644968 0.001687 12 Si 0.279489 -0.010368 0.000515 -0.000907 0.001687 11.434060 13 C -0.017110 0.001301 0.000001 -0.001077 -0.000910 0.338029 14 C -0.022201 0.000522 -0.000001 -0.000001 0.000001 0.346173 15 C -0.016517 -0.001032 -0.000001 0.000003 -0.000742 0.335152 16 C 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 17 H -0.000768 -0.000608 -0.000203 0.000003 0.001780 -0.000886 18 H -0.000022 0.000006 0.000000 0.000000 0.000000 0.000007 19 H -0.000031 0.000004 0.000000 0.000000 0.000000 0.000005 20 H -0.001526 0.000078 -0.000003 -0.000002 0.000000 0.000046 21 H 0.380407 -0.023469 -0.000319 -0.001433 0.000655 -0.019342 22 H 0.000709 -0.023053 0.365397 -0.000461 -0.000186 -0.000006 23 H -0.000631 -0.025728 0.361663 0.000716 -0.000339 -0.000048 24 H -0.000375 -0.023812 0.361651 -0.000284 0.000711 -0.000022 25 H 0.000687 -0.023764 -0.000537 0.362626 -0.000237 0.000061 26 H -0.000686 -0.023911 -0.000347 0.361601 0.000674 0.000017 27 H -0.000044 -0.026009 0.000650 0.363572 -0.000293 0.000065 28 H 0.000633 -0.022198 -0.000393 -0.000498 0.363174 0.000098 29 H -0.000611 -0.026754 0.000666 -0.000262 0.362721 0.002543 30 H -0.000310 -0.025174 -0.000310 0.000649 0.360076 -0.000550 31 H 0.000635 0.000131 0.000000 0.000028 0.000002 -0.023172 32 H -0.000454 0.002185 0.000001 -0.000307 0.000093 -0.026962 33 H -0.000508 -0.000982 0.000000 0.000071 0.000017 -0.022320 34 H 0.000778 -0.000009 0.000000 0.000000 0.000000 -0.023324 35 H -0.000291 -0.000105 0.000000 0.000000 0.000000 -0.024774 36 H -0.000913 -0.000014 0.000000 0.000000 0.000000 -0.024613 37 H 0.000603 0.000077 0.000000 0.000000 0.000005 -0.023068 38 H -0.000584 0.000041 0.000000 0.000000 0.000019 -0.025637 39 H -0.000300 0.000269 0.000000 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-0.000001 0.000000 14 C -0.019557 5.608684 -0.021710 0.000000 -0.000002 0.000000 15 C -0.018037 -0.021710 5.632311 0.000000 0.000173 0.000000 16 C 0.000000 0.000000 0.000000 5.203386 -0.000035 -0.001451 17 H -0.000001 -0.000002 0.000173 -0.000035 0.346474 -0.001199 18 H 0.000000 0.000000 0.000000 -0.001451 -0.001199 0.346255 19 H 0.000000 0.000000 0.000000 -0.001438 0.000000 -0.000003 20 H -0.000001 0.000084 0.000000 -0.000040 -0.000019 0.000000 21 H -0.000293 -0.001722 0.000624 0.000000 0.000001 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000004 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000039 0.000002 24 H 0.000000 0.000000 0.000000 0.000000 0.000005 0.000000 25 H 0.000017 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000029 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000033 0.000001 0.000001 0.000000 0.000000 0.000000 28 H 0.000002 0.000000 0.000017 0.000000 -0.000012 0.000000 29 H 0.000162 0.000001 -0.000222 0.000000 -0.000063 0.000000 30 H 0.000015 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0.000000 -0.000018 0.000014 5 C -0.025995 0.390100 -0.002581 0.000002 0.000009 0.000261 6 C 0.002734 -0.025189 -0.058977 0.000091 0.000822 0.000649 7 C -0.000031 -0.001526 0.380407 0.000709 -0.000631 -0.000375 8 Si 0.000004 0.000078 -0.023469 -0.023053 -0.025728 -0.023812 9 C 0.000000 -0.000003 -0.000319 0.365397 0.361663 0.361651 10 C 0.000000 -0.000002 -0.001433 -0.000461 0.000716 -0.000284 11 C 0.000000 0.000000 0.000655 -0.000186 -0.000339 0.000711 12 Si 0.000005 0.000046 -0.019342 -0.000006 -0.000048 -0.000022 13 C 0.000000 -0.000001 -0.000293 0.000000 0.000000 0.000000 14 C 0.000000 0.000084 -0.001722 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000624 0.000000 0.000000 0.000000 16 C -0.001438 -0.000040 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 -0.000019 0.000001 0.000004 0.000039 0.000005 18 H -0.000003 0.000000 0.000000 0.000000 0.000002 0.000000 19 H 0.345097 -0.001281 -0.000001 0.000000 0.000000 0.000000 20 H -0.001281 0.355834 0.000772 0.000000 -0.000001 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0.362721 0.360076 12 Si 0.000061 0.000017 0.000065 0.000098 0.002543 -0.000550 13 C 0.000017 0.000029 0.000033 0.000002 0.000162 0.000015 14 C 0.000000 0.000000 0.000001 0.000000 0.000001 0.000000 15 C 0.000000 0.000000 0.000001 0.000017 -0.000222 -0.000036 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 -0.000012 -0.000063 0.003173 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000001 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 -0.000001 0.000000 0.000000 0.000000 0.000000 21 H 0.000021 0.001315 0.000086 -0.000007 -0.000007 -0.000005 22 H 0.000497 0.000022 -0.000005 0.000346 -0.000010 0.000017 23 H -0.000008 -0.000008 -0.000007 0.000013 -0.000006 0.000428 24 H 0.000009 0.000349 -0.000009 -0.000004 -0.000007 -0.000005 25 H 0.480416 -0.021664 -0.020708 0.000347 0.000001 -0.000009 26 H -0.021664 0.498352 -0.021738 -0.000003 -0.000004 -0.000007 27 H -0.020708 -0.021738 0.479270 0.000021 0.000242 -0.000005 28 H 0.000347 -0.000003 0.000021 0.473807 -0.021778 -0.022509 29 H 0.000001 -0.000004 0.000242 -0.021778 0.486138 -0.023124 30 H -0.000009 -0.000007 -0.000005 -0.022509 -0.023124 0.514117 31 H 0.000000 -0.000001 0.000043 0.000000 -0.000001 0.000000 32 H 0.000007 0.000000 0.001056 -0.000001 0.001767 -0.000008 33 H 0.000005 0.000060 0.000672 0.000000 -0.000012 0.000000 34 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 35 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 36 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 37 H 0.000000 0.000000 0.000000 0.000000 0.000007 0.000001 38 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000001 39 H 0.000000 0.000000 -0.000001 0.000020 0.001073 0.000442 40 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 41 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 32 33 34 35 36 1 C 0.000000 0.000000 0.000000 -0.000001 0.000009 0.000118 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000013 3 N 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000005 4 C 0.000000 0.000000 0.000000 0.000000 0.000001 0.000088 5 C 0.000000 0.000000 0.000000 0.000001 0.000075 0.000907 6 C -0.000008 -0.000012 -0.000002 0.000043 0.000145 0.001394 7 C 0.000635 -0.000454 -0.000508 0.000778 -0.000291 -0.000913 8 Si 0.000131 0.002185 -0.000982 -0.000009 -0.000105 -0.000014 9 C 0.000000 0.000001 0.000000 0.000000 0.000000 0.000000 10 C 0.000028 -0.000307 0.000071 0.000000 0.000000 0.000000 11 C 0.000002 0.000093 0.000017 0.000000 0.000000 0.000000 12 Si -0.023172 -0.026962 -0.022320 -0.023324 -0.024774 -0.024613 13 C 0.362302 0.362148 0.362622 -0.000351 -0.000326 0.000700 14 C -0.000544 0.000651 -0.000345 0.365291 0.362507 0.360748 15 C -0.000391 -0.000290 0.000657 -0.000190 0.000721 -0.000306 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000002 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000089 0.000023 21 H -0.000009 0.000016 0.000525 0.000014 0.000988 0.000049 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000007 0.000005 0.000000 0.000000 0.000000 26 H -0.000001 0.000000 0.000060 0.000000 0.000000 0.000000 27 H 0.000043 0.001056 0.000672 0.000000 0.000000 0.000000 28 H 0.000000 -0.000001 0.000000 0.000000 0.000000 0.000000 29 H -0.000001 0.001767 -0.000012 0.000000 0.000000 0.000000 30 H 0.000000 -0.000008 0.000000 0.000000 0.000000 0.000000 31 H 0.476262 -0.021701 -0.021173 0.000409 0.000013 -0.000006 32 H -0.021701 0.488397 -0.022217 -0.000008 -0.000008 -0.000007 33 H -0.021173 -0.022217 0.487584 0.000015 0.000342 -0.000006 34 H 0.000409 -0.000008 0.000015 0.476759 -0.021243 -0.022330 35 H 0.000013 -0.000008 0.000342 -0.021243 0.501034 -0.023343 36 H -0.000006 -0.000007 -0.000006 -0.022330 -0.023343 0.515497 37 H 0.000432 0.000016 -0.000002 0.000326 -0.000006 0.000006 38 H -0.000011 -0.000003 -0.000007 0.000012 -0.000004 0.000557 39 H 0.000007 0.000195 -0.000006 -0.000006 -0.000007 -0.000009 40 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 41 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 37 38 39 40 41 42 1 C 0.000028 0.000727 -0.000129 -0.000059 0.000240 -0.000059 2 C 0.000000 0.000064 0.000001 0.000502 -0.001062 0.001089 3 N 0.000000 -0.000003 0.000000 -0.032484 -0.025745 -0.030716 4 C 0.000000 -0.000003 0.000000 -0.001602 0.002044 -0.001977 5 C 0.000000 0.000007 0.000000 0.000026 -0.000044 0.000085 6 C 0.000029 0.000800 0.000134 0.000016 -0.000004 0.000010 7 C 0.000603 -0.000584 -0.000300 0.000000 0.000000 0.000000 8 Si 0.000077 0.000041 0.000269 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000005 0.000019 0.000472 0.000000 0.000000 0.000000 12 Si -0.023068 -0.025637 -0.026511 0.000000 0.000000 0.000000 13 C -0.000638 0.000691 -0.000151 0.000000 0.000000 0.000000 14 C -0.000241 -0.000451 0.000666 0.000000 0.000000 0.000000 15 C 0.364343 0.361078 0.363333 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.370990 0.377489 0.372862 17 H 0.000009 -0.000065 0.000744 0.000001 0.000002 0.000000 18 H 0.000000 0.000004 0.000000 0.000010 0.000961 0.000007 19 H 0.000000 0.000000 0.000000 0.000029 0.000014 0.000127 20 H 0.000000 0.000000 0.000000 0.000001 0.000000 0.000001 21 H -0.000007 -0.000011 -0.000005 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 -0.000001 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000020 0.000000 0.000000 0.000000 29 H 0.000007 0.000000 0.001073 0.000000 0.000000 0.000000 30 H 0.000001 -0.000001 0.000442 0.000000 0.000000 0.000000 31 H 0.000432 -0.000011 0.000007 0.000000 0.000000 0.000000 32 H 0.000016 -0.000003 0.000195 0.000000 0.000000 0.000000 33 H -0.000002 -0.000007 -0.000006 0.000000 0.000000 0.000000 34 H 0.000326 0.000012 -0.000006 0.000000 0.000000 0.000000 35 H -0.000006 -0.000004 -0.000007 0.000000 0.000000 0.000000 36 H 0.000006 0.000557 -0.000009 0.000000 0.000000 0.000000 37 H 0.473731 -0.022432 -0.021186 0.000000 0.000000 0.000000 38 H -0.022432 0.512378 -0.022844 0.000000 0.000000 0.000000 39 H -0.021186 -0.022844 0.491008 0.000000 0.000000 0.000000 40 H 0.000000 0.000000 0.000000 0.424556 -0.020824 -0.024427 41 H 0.000000 0.000000 0.000000 -0.020824 0.420110 -0.020138 42 H 0.000000 0.000000 0.000000 -0.024427 -0.020138 0.424246 Mulliken atomic charges: 1 1 C -0.362642 2 C 0.276434 3 N -0.937696 4 C 0.277999 5 C -0.337025 6 C 0.050266 7 C -0.982865 8 Si 1.594575 9 C -0.980925 10 C -0.995099 11 C -1.003450 12 Si 1.596070 13 C -1.001792 14 C -0.978463 15 C -0.997122 16 C -0.378563 17 H 0.310063 18 H 0.332075 19 H 0.331993 20 H 0.303473 21 H 0.232750 22 H 0.223810 23 H 0.191858 24 H 0.201105 25 H 0.222243 26 H 0.205967 27 H 0.223109 28 H 0.228919 29 H 0.217495 30 H 0.193205 31 H 0.226752 32 H 0.215446 33 H 0.215011 34 H 0.223813 35 H 0.204185 36 H 0.191479 37 H 0.227965 38 H 0.195677 39 H 0.212789 40 H 0.283266 41 H 0.266958 42 H 0.278890 Sum of Mulliken charges= 1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.052579 2 C 0.608509 3 N -0.937696 4 C 0.609991 5 C -0.033552 6 C 0.050266 7 C -0.750114 8 Si 1.594575 9 C -0.364151 10 C -0.343780 11 C -0.363831 12 Si 1.596070 13 C -0.344583 14 C -0.358985 15 C -0.360692 16 C 0.450551 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 H 0.000000 25 H 0.000000 26 H 0.000000 27 H 0.000000 28 H 0.000000 29 H 0.000000 30 H 0.000000 31 H 0.000000 32 H 0.000000 33 H 0.000000 34 H 0.000000 35 H 0.000000 36 H 0.000000 37 H 0.000000 38 H 0.000000 39 H 0.000000 40 H 0.000000 41 H 0.000000 42 H 0.000000 Sum of Mulliken charges= 1.00000 APT atomic charges: 1 1 C -0.430695 2 C 0.421720 3 N -0.635631 4 C 0.381057 5 C -0.439902 6 C 0.744399 7 C -1.114028 8 Si 1.647557 9 C -0.461941 10 C -0.466231 11 C -0.468741 12 Si 1.642418 13 C -0.467801 14 C -0.460305 15 C -0.464956 16 C 0.439468 17 H 0.104935 18 H 0.106696 19 H 0.106941 20 H 0.098262 21 H 0.022115 22 H 0.036942 23 H 0.017187 24 H 0.027979 25 H 0.026717 26 H 0.036798 27 H 0.044752 28 H 0.038756 29 H 0.033225 30 H 0.023566 31 H 0.027088 32 H 0.036972 33 H 0.044737 34 H 0.036972 35 H 0.031347 36 H 0.016564 37 H 0.042209 38 H 0.018736 39 H 0.037378 40 H 0.026590 41 H 0.054738 42 H 0.035412 Sum of APT charges= 1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.325761 2 C 0.528416 3 N -0.635631 4 C 0.487998 5 C -0.341640 6 C 0.744399 7 C -1.091913 8 Si 1.647557 9 C -0.379832 10 C -0.357964 11 C -0.373194 12 Si 1.642418 13 C -0.359003 14 C -0.375422 15 C -0.366633 16 C 0.556208 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 H 0.000000 25 H 0.000000 26 H 0.000000 27 H 0.000000 28 H 0.000000 29 H 0.000000 30 H 0.000000 31 H 0.000000 32 H 0.000000 33 H 0.000000 34 H 0.000000 35 H 0.000000 36 H 0.000000 37 H 0.000000 38 H 0.000000 39 H 0.000000 40 H 0.000000 41 H 0.000000 42 H 0.000000 Sum of APT charges= 1.00000 Electronic spatial extent (au): = 5021.9640 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 9.8775 Y= -0.0940 Z= -0.1215 Tot= 9.8787 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.9387 YY= -110.2043 ZZ= -102.9772 XY= -0.7836 XZ= 0.6756 YZ= -1.6859 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 35.7681 YY= -21.4976 ZZ= -14.2705 XY= -0.7836 XZ= 0.6756 YZ= -1.6859 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 264.8287 YYY= 2.0148 ZZZ= -8.8511 XYY= -20.8280 XXY= -3.0271 XXZ= 7.7818 XZZ= 32.2779 YZZ= -1.6962 YYZ= 5.5734 XYZ= -4.6455 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2676.9393 YYYY= -1961.6053 ZZZZ= -823.4835 XXXY= -15.4756 XXXZ= 10.0788 YYYX= 2.3790 YYYZ= 9.8251 ZZZX= 13.4851 ZZZY= -12.9370 XXYY= -950.3087 XXZZ= -708.4316 YYZZ= -494.8501 XXYZ= -17.8925 YYXZ= -9.8634 ZZXY= -7.0644 N-N= 1.428024186704D+03 E-N=-5.503611290575D+03 KE= 1.127993778979D+03 Exact polarizability: 204.978 -0.515 133.883 1.787 -3.948 145.643 Approx polarizability: 165.204 -0.229 110.871 1.984 -5.147 143.895 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009630 0.000028228 -0.000036846 2 6 0.000001988 0.000008808 0.000012629 3 7 -0.000006843 -0.000003700 -0.000008273 4 6 0.000005496 -0.000005250 0.000013671 5 6 -0.000004419 -0.000005363 0.000010902 6 6 0.000011363 -0.000018370 0.000024181 7 6 0.000163170 0.000098435 -0.000049146 8 14 -0.000049071 0.000104164 -0.000048812 9 6 0.000012176 0.000016200 0.000017778 10 6 0.000004379 -0.000018439 0.000010758 11 6 0.000013522 0.000000211 0.000025085 12 14 -0.000236949 -0.000039502 -0.000012440 13 6 0.000028715 -0.000007403 0.000009759 14 6 0.000013902 -0.000023557 0.000011011 15 6 0.000026479 0.000024866 -0.000008215 16 6 0.000007489 0.000003400 0.000006978 17 1 -0.000006250 0.000012724 -0.000015506 18 1 0.000003683 0.000000236 -0.000002904 19 1 -0.000002138 -0.000001818 0.000002481 20 1 -0.000005078 -0.000003396 0.000002585 21 1 0.000054720 -0.000166389 0.000069683 22 1 0.000003746 0.000005385 -0.000005196 23 1 -0.000001042 -0.000005254 -0.000001337 24 1 0.000001181 0.000001816 0.000002220 25 1 -0.000002207 0.000003141 -0.000001325 26 1 0.000001511 -0.000004648 0.000002694 27 1 -0.000004876 0.000026937 -0.000010616 28 1 -0.000007554 0.000001150 -0.000001684 29 1 0.000011479 0.000036699 -0.000010339 30 1 -0.000003275 0.000008138 0.000006256 31 1 0.000001117 0.000003617 0.000000772 32 1 -0.000016449 -0.000018492 0.000008032 33 1 0.000000058 0.000000290 -0.000008418 34 1 -0.000003200 -0.000009766 -0.000004726 35 1 0.000006853 0.000005605 0.000001251 36 1 -0.000003018 0.000006624 -0.000002433 37 1 -0.000012594 0.000001247 0.000007168 38 1 -0.000004291 -0.000020094 0.000007638 39 1 -0.000013631 -0.000044930 -0.000017994 40 1 0.000004230 0.000004867 -0.000001901 41 1 0.000001469 -0.000010116 -0.000004988 42 1 -0.000005475 0.000003702 -0.000000437 ------------------------------------------------------------------- Cartesian Forces: Max 0.000236949 RMS 0.000036185 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000031( 1) 3 N 2 0.000007( 2) 1 0.000081( 42) 4 C 3 -0.000020( 3) 2 0.000042( 43) 1 -0.000060( 82) 0 5 C 4 -0.000014( 4) 3 -0.000023( 44) 2 -0.000019( 83) 0 6 C 1 -0.000014( 5) 2 0.000102( 45) 3 -0.000063( 84) 0 7 C 6 0.000002( 6) 1 -0.000147( 46) 2 -0.000043( 85) 0 8 Si 7 -0.000125( 7) 6 0.000265( 47) 1 0.000513( 86) 0 9 C 8 -0.000004( 8) 7 -0.000081( 48) 6 -0.000014( 87) 0 10 C 8 -0.000003( 9) 7 -0.000028( 49) 6 -0.000021( 88) 0 11 C 8 -0.000010( 10) 7 -0.000230( 50) 6 0.000027( 89) 0 12 Si 7 -0.000058( 11) 6 0.000094( 51) 1 -0.000963( 90) 0 13 C 12 -0.000009( 12) 7 -0.000092( 52) 6 0.000012( 91) 0 14 C 12 -0.000001( 13) 7 -0.000056( 53) 6 0.000013( 92) 0 15 C 12 -0.000012( 14) 7 -0.000178( 54) 6 -0.000144( 93) 0 16 C 3 0.000000( 15) 2 0.000014( 55) 1 0.000020( 94) 0 17 H 1 0.000013( 16) 2 0.000021( 56) 3 0.000022( 95) 0 18 H 2 -0.000005( 17) 1 -0.000001( 57) 6 0.000000( 96) 0 19 H 4 0.000000( 18) 3 -0.000007( 58) 2 0.000003( 97) 0 20 H 5 -0.000006( 19) 4 0.000000( 59) 3 0.000006( 98) 0 21 H 7 0.000050( 20) 6 -0.000181( 60) 1 0.000314( 99) 0 22 H 9 -0.000003( 21) 8 -0.000013( 61) 7 0.000009( 100) 0 23 H 9 -0.000001( 22) 8 0.000008( 62) 7 0.000007( 101) 0 24 H 9 0.000001( 23) 8 -0.000001( 63) 7 0.000005( 102) 0 25 H 10 -0.000001( 24) 8 0.000000( 64) 7 0.000007( 103) 0 26 H 10 0.000003( 25) 8 -0.000004( 65) 7 0.000009( 104) 0 27 H 10 0.000027( 26) 8 -0.000021( 66) 7 0.000009( 105) 0 28 H 11 0.000003( 27) 8 0.000015( 67) 7 -0.000001( 106) 0 29 H 11 0.000032( 28) 8 -0.000037( 68) 7 -0.000028( 107) 0 30 H 11 0.000008( 29) 8 0.000000( 69) 7 0.000013( 108) 0 31 H 13 0.000003( 30) 12 -0.000004( 70) 7 0.000003( 109) 0 32 H 13 0.000019( 31) 12 -0.000035( 71) 7 -0.000009( 110) 0 33 H 13 0.000003( 32) 12 0.000016( 72) 7 -0.000001( 111) 0 34 H 14 -0.000007( 33) 12 -0.000017( 73) 7 -0.000007( 112) 0 35 H 14 0.000004( 34) 12 0.000016( 74) 7 0.000003( 113) 0 36 H 14 -0.000002( 35) 12 0.000004( 75) 7 -0.000013( 114) 0 37 H 15 0.000001( 36) 12 0.000030( 76) 7 -0.000001( 115) 0 38 H 15 0.000004( 37) 12 -0.000004( 77) 7 -0.000041( 116) 0 39 H 15 0.000043( 38) 12 -0.000054( 78) 7 0.000008( 117) 0 40 H 16 -0.000003( 39) 3 -0.000002( 79) 2 0.000011( 118) 0 41 H 16 -0.000004( 40) 3 -0.000008( 80) 2 0.000019( 119) 0 42 H 16 0.000000( 41) 3 -0.000001( 81) 2 0.000013( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.000963191 RMS 0.000116175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 130 on scan point 1 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- 0.00011 0.00216 0.00350 0.00375 0.00421 Eigenvalues --- 0.00451 0.00527 0.01106 0.02184 0.03622 Eigenvalues --- 0.04094 0.07199 0.07624 0.07727 0.07823 Eigenvalues --- 0.07872 0.07915 0.07999 0.08052 0.08105 Eigenvalues --- 0.08166 0.08186 0.08398 0.08774 0.09009 Eigenvalues --- 0.10208 0.10518 0.11114 0.12282 0.15795 Eigenvalues --- 0.16400 0.16979 0.17750 0.18173 0.18322 Eigenvalues --- 0.18573 0.18848 0.19467 0.19732 0.20083 Eigenvalues --- 0.20131 0.20463 0.20670 0.21712 0.21894 Eigenvalues --- 0.22527 0.23168 0.24272 0.25533 0.28155 Eigenvalues --- 0.29281 0.29879 0.30176 0.30216 0.30281 Eigenvalues --- 0.30961 0.31333 0.31627 0.31768 0.32208 Eigenvalues --- 0.32350 0.32522 0.32739 0.32959 0.33289 Eigenvalues --- 0.33638 0.33727 0.34161 0.34278 0.34675 Eigenvalues --- 0.34788 0.35132 0.35183 0.36394 0.37215 Eigenvalues --- 0.37631 0.38227 0.38295 0.38335 0.38386 Eigenvalues --- 0.38409 0.38465 0.38485 0.38513 0.38557 Eigenvalues --- 0.38592 0.38743 0.38804 0.39023 0.39132 Eigenvalues --- 0.39231 0.39292 0.39455 0.39524 0.39822 Eigenvalues --- 0.40629 0.40857 0.41095 0.41240 0.41317 Eigenvalues --- 0.41619 0.43167 0.43496 0.44412 0.44697 Eigenvalues --- 0.46903 0.47307 0.49062 0.50077 0.51818 Eigenvalues --- 0.55795 0.56875 0.61131 0.62810 0.69987 Eigenvalues --- 0.79558 1.97070 3.42389 24.156261000.00000 RFO step: Lambda=-8.08701155D-06. Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57455 0.00003 0.00000 0.00031 0.00031 2.57485 r2 2.54283 0.00001 0.00000 -0.00045 -0.00045 2.54238 r3 2.54738 -0.00002 0.00000 0.00039 0.00039 2.54777 r4 2.57143 -0.00001 0.00000 -0.00030 -0.00030 2.57114 r5 2.65526 -0.00001 0.00000 -0.00037 -0.00037 2.65489 r6 2.81217 0.00000 0.00000 0.00005 0.00005 2.81222 r7 3.67072 -0.00012 0.00000 -0.00021 -0.00021 3.67051 r8 3.56240 0.00000 0.00000 0.00000 0.00000 3.56240 r9 3.55033 0.00000 0.00000 0.00000 0.00000 3.55032 r10 3.55840 -0.00001 0.00000 -0.00001 -0.00001 3.55840 r11 3.67594 -0.00006 0.00000 0.00008 0.00008 3.67602 r12 3.54886 -0.00001 0.00000 -0.00001 -0.00001 3.54885 r13 3.55884 0.00000 0.00000 0.00004 0.00004 3.55887 r14 3.55712 -0.00001 0.00000 -0.00006 -0.00006 3.55706 r15 2.82408 0.00000 0.00000 0.00000 0.00000 2.82408 r16 2.01763 0.00001 0.00000 0.00000 0.00000 2.01763 r17 2.01965 0.00000 0.00000 -0.00010 -0.00010 2.01955 r18 2.02114 0.00000 0.00000 0.00010 0.00010 2.02124 r19 2.01998 -0.00001 0.00000 -0.00001 -0.00001 2.01997 r20 2.06508 0.00005 0.00000 0.00001 0.00001 2.06509 r21 2.05643 0.00000 0.00000 0.00000 0.00000 2.05643 r22 2.05405 0.00000 0.00000 -0.00002 -0.00002 2.05403 r23 2.05645 0.00000 0.00000 0.00001 0.00001 2.05646 r24 2.05700 0.00000 0.00000 -0.00001 -0.00001 2.05699 r25 2.05635 0.00000 0.00000 0.00001 0.00001 2.05636 r26 2.05053 0.00003 0.00000 0.00004 0.00004 2.05057 r27 2.05709 0.00000 0.00000 0.00000 0.00000 2.05709 r28 2.05336 0.00003 0.00000 0.00003 0.00003 2.05338 r29 2.05559 0.00001 0.00000 0.00000 0.00000 2.05559 r30 2.05691 0.00000 0.00000 0.00001 0.00001 2.05692 r31 2.05285 0.00002 0.00000 0.00001 0.00001 2.05286 r32 2.05462 0.00000 0.00000 0.00000 0.00000 2.05462 r33 2.05635 -0.00001 0.00000 -0.00001 -0.00001 2.05635 r34 2.05631 0.00000 0.00000 0.00000 0.00000 2.05632 r35 2.05584 0.00000 0.00000 0.00000 0.00000 2.05584 r36 2.05765 0.00000 0.00000 -0.00001 -0.00001 2.05764 r37 2.05410 0.00000 0.00000 -0.00001 -0.00001 2.05409 r38 2.05258 0.00004 0.00000 0.00001 0.00001 2.05259 r39 2.03997 0.00000 0.00000 -0.00025 -0.00025 2.03972 r40 2.03667 0.00000 0.00000 -0.00015 -0.00015 2.03653 r41 2.03929 0.00000 0.00000 0.00037 0.00037 2.03966 a1 2.12111 0.00008 0.00000 -0.00001 -0.00001 2.12110 a2 2.08657 0.00004 0.00000 0.00004 0.00004 2.08660 a3 2.11932 -0.00002 0.00000 -0.00002 -0.00002 2.11930 a4 2.10438 0.00010 0.00000 0.00004 0.00004 2.10442 a5 2.13532 -0.00015 0.00000 0.00010 0.00010 2.13542 a6 1.97893 0.00026 0.00000 0.00064 0.00064 1.97957 a7 1.88650 -0.00008 0.00000 0.00005 0.00005 1.88654 a8 1.87413 -0.00003 0.00000 -0.00021 -0.00021 1.87392 a9 1.96343 -0.00023 0.00000 0.00004 0.00004 1.96347 a10 1.93053 0.00009 0.00000 -0.00042 -0.00042 1.93012 a11 1.91032 -0.00009 0.00000 0.00002 0.00002 1.91033 a12 1.85721 -0.00006 0.00000 0.00012 0.00012 1.85733 a13 1.95323 -0.00018 0.00000 -0.00025 -0.00025 1.95298 a14 2.11115 0.00001 0.00000 0.00179 0.00179 2.11294 a15 2.07465 0.00002 0.00000 -0.00008 -0.00008 2.07457 a16 2.12447 0.00000 0.00000 -0.00023 -0.00023 2.12424 a17 2.03468 -0.00001 0.00000 -0.00030 -0.00030 2.03438 a18 2.07814 0.00000 0.00000 0.00010 0.00010 2.07824 a19 1.87525 -0.00018 0.00000 -0.00008 -0.00008 1.87517 a20 1.91522 -0.00001 0.00000 -0.00001 -0.00001 1.91521 a21 1.97102 0.00001 0.00000 0.00015 0.00015 1.97116 a22 1.94829 0.00000 0.00000 -0.00011 -0.00011 1.94818 a23 1.91248 0.00000 0.00000 0.00010 0.00010 1.91258 a24 1.94760 0.00000 0.00000 -0.00026 -0.00026 1.94734 a25 1.97664 -0.00002 0.00000 0.00011 0.00011 1.97676 a26 1.90480 0.00002 0.00000 0.00001 0.00001 1.90481 a27 1.96677 -0.00004 0.00000 -0.00011 -0.00011 1.96666 a28 1.97332 0.00000 0.00000 0.00012 0.00012 1.97344 a29 1.90541 0.00000 0.00000 -0.00004 -0.00004 1.90536 a30 1.97212 -0.00003 0.00000 0.00000 0.00000 1.97212 a31 1.95767 0.00002 0.00000 0.00002 0.00002 1.95769 a32 1.92537 -0.00002 0.00000 -0.00004 -0.00004 1.92533 a33 1.95191 0.00002 0.00000 0.00006 0.00006 1.95197 a34 1.95883 0.00000 0.00000 -0.00001 -0.00001 1.95882 a35 1.89691 0.00003 0.00000 0.00014 0.00014 1.89705 a36 1.96135 0.00000 0.00000 0.00007 0.00007 1.96142 a37 1.97859 -0.00005 0.00000 -0.00022 -0.00022 1.97837 a38 1.90502 0.00000 0.00000 -0.00061 -0.00061 1.90441 a39 1.89961 -0.00001 0.00000 -0.00021 -0.00021 1.89940 a40 1.90358 0.00000 0.00000 0.00079 0.00079 1.90437 d1 -0.00097 -0.00006 0.00000 0.00034 0.00034 -0.00063 d2 0.00029 -0.00002 0.00000 -0.00031 -0.00031 -0.00003 d3 0.00162 -0.00006 0.00000 -0.00027 -0.00027 0.00135 d4 3.14429 -0.00004 0.00000 -0.00058 -0.00058 3.14371 d6 5.72582 -0.00001 0.00000 0.00037 0.00037 5.72619 d7 3.67722 -0.00002 0.00000 0.00057 0.00057 3.67779 d8 1.55157 0.00003 0.00000 0.00066 0.00066 1.55223 d10 3.14892 0.00001 0.00000 -0.00060 -0.00060 3.14832 d11 1.07890 0.00001 0.00000 -0.00065 -0.00065 1.07825 d12 5.28897 -0.00014 0.00000 -0.00069 -0.00069 5.28828 d13 3.15399 0.00002 0.00000 -0.00949 -0.00949 3.14450 d14 3.14315 0.00002 0.00000 -0.00085 -0.00085 3.14229 d15 3.14374 0.00000 0.00000 0.00021 0.00021 3.14395 d16 3.14203 0.00000 0.00000 0.00002 0.00002 3.14205 d17 3.14016 0.00001 0.00000 0.00085 0.00085 3.14102 d18 3.24535 0.00031 0.00000 0.00300 0.00300 3.24834 d19 3.26461 0.00001 0.00000 0.00215 0.00215 3.26676 d20 1.17951 0.00001 0.00000 0.00204 0.00204 1.18155 d21 5.33556 0.00001 0.00000 0.00204 0.00204 5.33761 d22 3.04842 0.00001 0.00000 0.00414 0.00414 3.05256 d23 0.98170 0.00001 0.00000 0.00421 0.00421 0.98592 d24 5.13713 0.00001 0.00000 0.00432 0.00432 5.14145 d25 3.12795 0.00000 0.00000 0.00085 0.00085 3.12880 d26 1.05522 -0.00003 0.00000 0.00090 0.00090 1.05612 d27 5.19873 0.00001 0.00000 0.00097 0.00097 5.19970 d28 3.25269 0.00000 0.00000 -0.00064 -0.00064 3.25206 d29 1.17419 -0.00001 0.00000 -0.00063 -0.00063 1.17356 d30 5.32260 0.00000 0.00000 -0.00066 -0.00066 5.32193 d31 3.11136 -0.00001 0.00000 -0.00195 -0.00195 3.10941 d32 1.03193 0.00000 0.00000 -0.00193 -0.00193 1.03000 d33 5.19509 -0.00001 0.00000 -0.00201 -0.00201 5.19308 d34 3.21501 0.00000 0.00000 -0.00243 -0.00243 3.21258 d35 1.15677 -0.00004 0.00000 -0.00259 -0.00259 1.15417 d36 5.28761 0.00001 0.00000 -0.00240 -0.00240 5.28521 d37 1.95610 0.00001 0.00000 0.11546 0.11546 2.07156 d38 6.14895 0.00002 0.00000 0.11905 0.11905 6.26800 d39 4.06568 0.00001 0.00000 0.11632 0.11632 4.18199 d5 5.22816 0.00051 0.00000 0.00329 0.00329 5.23145 d9 1.30900 -0.00096 0.00000 0.00000 0.00000 1.30900 Item Value Threshold Converged? Maximum Force 0.000513 0.002500 YES RMS Force 0.000076 0.001667 YES Maximum Displacement 0.119053 0.010000 NO RMS Displacement 0.018542 0.006667 NO Predicted change in Energy=-4.210009D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.362554( 1) 3 3 N 2 1.345368( 2) 1 121.530( 42) 4 4 C 3 1.348223( 3) 2 119.554( 43) 1 -0.036( 82) 0 5 5 C 4 1.360586( 4) 3 121.427( 44) 2 -0.001( 83) 0 6 6 C 1 1.404908( 5) 2 120.575( 45) 3 0.077( 84) 0 7 7 C 6 1.488165( 6) 1 122.351( 46) 2 180.121( 85) 0 8 8 Si 7 1.942349( 7) 6 113.421( 47) 1 299.740( 86) 0 9 9 C 8 1.885139( 8) 7 108.091( 48) 6 328.087( 87) 0 10 10 C 8 1.878750( 9) 7 107.368( 49) 6 210.722( 88) 0 11 11 C 8 1.883022( 10) 7 112.499( 50) 6 88.936( 89) 0 12 12 Si 7 1.945264( 11) 6 110.587( 51) 1 75.000( 90) 0 13 13 C 12 1.877972( 12) 7 109.454( 52) 6 180.385( 91) 0 14 14 C 12 1.883274( 13) 7 106.417( 53) 6 61.779( 92) 0 15 15 C 12 1.882313( 14) 7 111.897( 54) 6 302.996( 93) 0 16 16 C 3 1.494438( 15) 2 121.063( 55) 1 180.166( 94) 0 17 17 H 1 1.067686( 16) 2 118.864( 56) 3 180.040( 95) 0 18 18 H 2 1.068698( 17) 1 121.710( 57) 6 180.135( 96) 0 19 19 H 4 1.069596( 18) 3 116.561( 58) 2 180.026( 97) 0 20 20 H 5 1.068923( 19) 4 119.075( 59) 3 179.967( 98) 0 21 21 H 7 1.092796( 20) 6 107.439( 60) 1 186.116( 99) 0 22 22 H 9 1.088215( 21) 8 109.733( 61) 7 187.172(100) 0 23 23 H 9 1.086944( 22) 8 112.939( 62) 7 67.698(101) 0 24 24 H 9 1.088233( 23) 8 111.623( 63) 7 305.822(102) 0 25 25 H 10 1.088514( 24) 8 109.583( 64) 7 174.899(103) 0 26 26 H 10 1.088181( 25) 8 111.574( 65) 7 56.489(104) 0 27 27 H 10 1.085116( 26) 8 113.260( 66) 7 294.583(105) 0 28 28 H 11 1.088563( 27) 8 109.137( 67) 7 179.267(106) 0 29 29 H 11 1.086602( 28) 8 112.682( 68) 7 60.511(107) 0 30 30 H 11 1.087771( 29) 8 113.070( 69) 7 297.921(108) 0 31 31 H 13 1.088476( 30) 12 109.169( 70) 7 186.329(109) 0 32 32 H 13 1.086326( 31) 12 112.994( 71) 7 67.240(110) 0 33 33 H 13 1.087259( 32) 12 112.168( 72) 7 304.924(111) 0 34 34 H 14 1.088172( 33) 12 110.313( 73) 7 178.156(112) 0 35 35 H 14 1.088156( 34) 12 111.840( 74) 7 59.014(113) 0 36 36 H 14 1.087904( 35) 12 112.232( 75) 7 297.542(114) 0 37 37 H 15 1.088857( 36) 12 108.693( 76) 7 184.067(115) 0 38 38 H 15 1.086976( 37) 12 112.381( 77) 7 66.129(116) 0 39 39 H 15 1.086185( 38) 12 113.352( 78) 7 302.820(117) 0 40 40 H 16 1.079372( 39) 3 109.115( 79) 2 118.692(118) 0 41 41 H 16 1.077684( 40) 3 108.828( 80) 2 359.130(119) 0 42 42 H 16 1.079341( 41) 3 109.112( 81) 2 239.611(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.362554 3 7 0 1.146748 0.000000 2.066105 4 6 0 2.326882 -0.000739 1.414193 5 6 0 2.386484 -0.001519 0.054913 6 6 0 1.209579 -0.001635 -0.714620 7 6 0 1.255707 0.000966 -2.202067 8 14 0 0.392159 -1.543039 -3.003975 9 6 0 0.608560 -3.006996 -1.836177 10 6 0 1.285651 -1.911513 -4.615062 11 6 0 -1.442977 -1.260402 -3.317284 12 14 0 0.810092 1.762307 -2.897163 13 6 0 0.866306 1.726644 -4.773954 14 6 0 2.124150 2.941348 -2.241542 15 6 0 -0.879188 2.344039 -2.304691 16 6 0 1.134567 -0.003718 3.560488 17 1 0 -0.935044 0.000657 -0.515410 18 1 0 -0.909162 -0.000915 1.924283 19 1 0 3.208130 -0.001145 2.020360 20 1 0 3.342567 -0.001551 -0.423104 21 1 0 2.301718 -0.112121 -2.497489 22 1 0 0.246670 -3.915068 -2.314355 23 1 0 0.056978 -2.892538 -0.906605 24 1 0 1.655339 -3.170237 -1.587465 25 1 0 0.888778 -2.826382 -5.051376 26 1 0 2.350341 -2.069549 -4.455064 27 1 0 1.173749 -1.126934 -5.356270 28 1 0 -1.867762 -2.150858 -3.777302 29 1 0 -1.629580 -0.432024 -3.995276 30 1 0 -2.007944 -1.078397 -2.405729 31 1 0 0.727529 2.736777 -5.154943 32 1 0 0.085497 1.110137 -5.210257 33 1 0 1.822932 1.371252 -5.149046 34 1 0 1.952904 3.946680 -2.621148 35 1 0 3.124189 2.646772 -2.553360 36 1 0 2.116630 3.003253 -1.155427 37 1 0 -1.106435 3.297099 -2.779711 38 1 0 -0.905219 2.514650 -1.231504 39 1 0 -1.684258 1.662037 -2.562630 40 1 0 1.622659 -0.898498 3.915704 41 1 0 0.111841 0.009379 3.899992 42 1 0 1.646247 0.875899 3.920259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362554 0.000000 3 N 2.363011 1.345368 0.000000 4 C 2.722926 2.327455 1.348223 0.000000 5 C 2.387116 2.721256 2.362592 1.360586 0.000000 6 C 1.404908 2.403692 2.781435 2.404207 1.406160 7 C 2.534936 3.779328 4.269563 3.771573 2.524406 8 Si 3.399798 4.647723 5.353137 5.063798 3.963636 9 C 3.575460 4.432183 4.955752 4.749223 3.971162 10 C 5.158060 6.406143 6.950623 6.409925 5.164163 11 C 3.830819 5.056845 6.105421 6.179439 5.255594 12 Si 3.486478 4.680509 5.277603 4.898650 3.782968 13 C 5.149993 6.433391 7.060195 6.588650 5.349341 14 C 4.264745 5.114005 5.306850 4.696954 3.742057 15 C 3.402806 4.440290 5.357498 5.441229 4.661972 16 C 3.736888 2.473494 1.494438 2.455241 3.722413 17 H 1.067686 2.097869 3.316335 3.789925 3.370136 18 H 2.128248 1.068698 2.060796 3.276000 3.788908 19 H 3.791300 3.274875 2.061889 1.069596 2.130278 20 H 3.369240 3.789635 3.319305 2.099352 1.068923 21 H 3.398225 4.495599 4.708813 3.913349 2.556203 22 H 4.554650 5.376640 5.943595 5.792350 5.050554 23 H 3.031824 3.676834 4.288517 4.347536 3.835245 24 H 3.912876 4.636072 4.863912 4.416632 3.643179 25 H 5.856173 7.065186 7.662475 7.201110 6.024713 26 H 5.445615 6.606951 6.946748 6.223238 4.961647 27 H 5.597973 6.913050 7.507487 6.959684 5.658462 28 H 4.731040 5.876465 6.918010 7.012109 6.115892 29 H 4.336404 5.616806 6.680941 6.715799 5.719976 30 H 3.313957 4.403946 5.577842 5.877404 5.150284 31 H 5.881554 7.106124 7.733642 7.294208 6.114981 32 H 5.327897 6.666450 7.436672 7.081044 5.852549 33 H 5.631704 6.899590 7.375362 6.724019 5.411403 34 H 5.124503 5.938012 6.180332 5.657380 4.789318 35 H 4.825516 5.665716 5.679360 4.835958 3.789557 36 H 3.851579 4.454197 4.509818 3.958677 3.250599 37 H 4.452174 5.408643 6.279301 6.344465 5.578212 38 H 2.942701 3.724516 4.626905 4.875795 4.338350 39 H 3.488003 4.583247 5.674694 5.888055 5.117606 40 H 4.332789 3.155772 2.110642 2.749447 4.036547 41 H 3.901607 2.539919 2.105769 3.329521 4.467522 42 H 4.341170 3.165310 2.110589 2.740826 4.032210 6 7 8 9 10 6 C 0.000000 7 C 1.488165 0.000000 8 Si 2.878411 1.942349 0.000000 9 C 3.263634 3.098469 1.885139 0.000000 10 C 4.343601 3.079126 1.878750 3.062798 0.000000 11 C 3.923571 3.180826 1.883022 3.074585 3.090887 12 Si 2.834533 1.945264 3.333375 4.890047 4.083417 13 C 4.425266 3.121570 3.748129 5.577124 3.665691 14 C 3.439343 3.066202 4.867322 6.151758 5.466894 15 C 3.520435 3.171482 4.149060 5.573731 5.304156 16 C 4.275767 5.763831 6.783278 6.198416 8.396555 17 H 2.153856 2.764815 3.215186 3.629478 5.039348 18 H 3.384209 4.659767 5.325345 5.047877 7.157557 19 H 3.387377 4.651973 5.962472 5.537669 7.167584 20 H 2.152817 2.742208 4.212124 4.301659 5.044935 21 H 2.093704 1.092796 2.439358 3.418248 2.958770 22 H 4.336047 4.045502 2.474523 1.088215 3.222882 23 H 3.118119 3.389327 2.516437 1.086944 4.027989 24 H 3.316715 3.254838 2.499979 1.088233 3.299606 25 H 5.185515 4.030768 2.466871 3.232437 1.088514 26 H 4.423632 3.249807 2.493461 3.281946 1.088181 27 H 4.776243 3.350802 2.513428 4.030524 1.085116 28 H 4.844503 4.107039 2.464696 3.260845 3.271566 29 H 4.359904 3.424610 2.510869 4.037507 3.327401 30 H 3.791006 3.443533 2.516800 3.299996 4.052530 31 H 5.239059 4.059939 4.801662 6.634703 4.712703 32 H 4.765538 3.413042 3.464255 5.348718 3.305298 33 H 4.682431 3.299108 3.891213 5.623064 3.369029 34 H 4.447086 4.028694 5.720096 7.125801 6.224094 35 H 3.749768 3.258055 5.022107 6.229593 5.329991 36 H 3.169606 3.293990 5.201894 6.233842 6.067497 37 H 4.528815 4.096081 5.071786 6.600991 6.018325 38 H 3.327346 3.454012 4.614075 5.757233 5.986593 39 H 3.815395 3.395962 3.844321 5.252106 5.079675 40 H 4.734438 6.194419 7.057728 6.209533 8.597310 41 H 4.743395 6.208352 7.081902 6.499914 8.807599 42 H 4.737388 6.196847 7.441036 7.020700 8.986178 11 12 13 14 15 11 C 0.000000 12 Si 3.793362 0.000000 13 C 4.046866 1.877972 0.000000 14 C 5.615721 1.883274 3.077464 0.000000 15 C 3.786185 1.882313 3.086290 3.062809 0.000000 16 C 7.451627 6.702640 8.516399 6.581507 6.630799 17 H 3.114284 3.438264 4.935493 4.581033 2.948913 18 H 5.417129 5.413975 7.141647 5.933969 4.835693 19 H 7.190895 5.748250 7.391353 5.291227 6.396258 20 H 5.732575 3.955451 5.296076 3.667685 5.183182 21 H 4.001669 2.428615 3.259411 3.069318 4.023438 22 H 3.302730 5.734954 6.185668 7.109196 6.359565 23 H 3.274921 5.118309 6.078507 6.331625 5.500254 24 H 4.029802 5.172982 5.895400 6.164339 6.111095 25 H 3.300977 5.069802 4.561526 6.533607 6.115819 26 H 4.042094 4.413903 4.088414 5.482693 5.876539 27 H 3.320020 3.811453 2.928570 5.211114 5.057108 28 H 1.088563 4.822697 4.848037 6.650148 4.832179 29 H 1.086602 3.460194 3.390521 5.342818 3.335819 30 H 1.087771 4.031431 4.662409 5.767105 3.605186 31 H 4.905663 2.460483 1.088476 3.237329 3.295409 32 H 3.396916 2.510133 1.086326 4.040137 3.300825 33 H 4.576803 2.499950 1.087259 3.318059 4.042045 34 H 6.255423 2.480663 3.277778 1.088172 3.269456 35 H 6.058762 2.501104 3.297834 1.088156 4.022500 36 H 5.960133 2.506119 4.035688 1.087904 3.275713 37 H 4.601420 2.458141 3.214816 3.294368 1.088857 38 H 4.346341 2.506538 4.038342 3.221696 1.086976 39 H 3.027932 2.518680 3.376316 4.030348 1.086185 40 H 7.864173 7.359029 9.108985 7.273761 7.447590 41 H 7.491254 7.054192 8.874433 7.096779 6.703049 42 H 8.154086 6.925469 8.770486 6.516307 6.876282 16 17 18 19 20 16 C 0.000000 17 H 4.571242 0.000000 18 H 2.618015 2.439830 0.000000 19 H 2.582957 4.857573 4.118412 0.000000 20 H 4.554589 4.278607 4.856689 2.447160 0.000000 21 H 6.170339 3.797102 5.465728 4.609215 2.323503 22 H 7.113424 4.468282 5.884096 6.548190 5.336386 23 H 5.427836 3.083459 4.160389 5.182378 4.403030 24 H 6.066257 4.232487 5.380858 5.046851 3.773996 25 H 9.065984 5.647430 7.737937 7.960579 5.951609 26 H 8.366292 5.531760 7.456518 6.851657 4.638731 27 H 8.987310 5.399296 7.655906 7.734390 5.505124 28 H 8.213852 4.017327 6.168406 7.999927 6.558788 29 H 8.056893 3.574781 5.978798 7.731556 6.137423 30 H 6.828328 2.426681 4.595356 6.925183 5.806752 31 H 9.145202 5.637000 7.764609 8.070599 6.060294 32 H 8.903212 4.930927 7.288720 7.954093 5.895862 33 H 8.844229 5.563771 7.705788 7.429847 5.150573 34 H 7.381594 5.324046 6.666023 6.221295 4.727694 35 H 6.954339 5.256666 6.582359 5.285587 3.405774 36 H 5.678571 4.328731 5.259758 4.505929 3.326870 37 H 7.491035 4.002870 5.748336 7.248073 6.018996 38 H 5.784988 2.614162 4.035724 5.815796 5.002846 39 H 6.943564 2.740915 4.847532 6.906912 5.710873 40 H 1.079372 5.194718 3.343880 2.628933 4.752669 41 H 1.077684 4.537821 2.223956 3.622172 5.396932 42 H 1.079341 5.206176 3.358994 2.611188 4.744705 21 22 23 24 25 21 H 0.000000 22 H 4.326565 0.000000 23 H 3.911584 1.750231 0.000000 24 H 3.255461 1.751425 1.759387 0.000000 25 H 3.985718 3.014768 4.227930 3.564342 0.000000 26 H 2.768751 3.523352 4.304461 3.149232 1.750586 27 H 3.236478 4.229233 4.915695 4.314036 1.749940 28 H 4.814451 3.118249 3.534914 4.271623 3.110967 29 H 4.219100 4.298535 4.294007 4.907755 3.631863 30 H 4.417612 3.624684 3.130876 4.297091 4.294869 31 H 4.201946 7.248945 7.084293 6.962797 5.566459 32 H 3.710075 5.802147 5.877384 5.823283 4.020782 33 H 3.075774 6.202036 6.268717 5.773913 4.301432 34 H 4.075639 8.050617 7.301308 7.197747 7.274115 35 H 2.879422 7.169029 6.542442 6.076847 6.418143 36 H 3.397196 7.259685 6.250154 6.205757 7.118334 37 H 4.828865 7.352741 6.570667 7.132691 6.829228 38 H 4.334408 6.621230 5.501733 6.245086 6.807090 39 H 4.363472 5.907133 5.149609 5.954387 5.741104 40 H 6.496812 7.057384 5.448139 5.953717 9.201296 41 H 6.762994 7.351025 5.614936 6.527215 9.421898 42 H 6.526356 7.986400 6.326572 6.834203 9.735034 26 27 28 29 30 26 H 0.000000 27 H 1.756435 0.000000 28 H 4.272981 3.576640 0.000000 29 H 4.328124 3.192782 1.748895 0.000000 30 H 4.916991 4.339495 1.746721 1.757161 0.000000 31 H 5.120948 3.894600 5.702842 4.116077 5.440270 32 H 3.976208 2.492007 4.062348 2.606900 4.127657 33 H 3.549490 2.589462 5.282818 4.062367 5.310573 34 H 6.302080 5.816317 7.287945 5.821981 6.402040 35 H 5.143831 5.089340 7.030993 5.844349 6.343301 36 H 6.056033 5.966117 7.022426 5.822367 5.935927 37 H 6.599774 5.604460 5.590621 3.956973 4.483029 38 H 6.481117 5.881917 5.401346 4.104390 3.937613 39 H 5.812403 4.873499 4.005904 2.537824 2.763941 40 H 8.483551 9.285646 8.540128 8.566111 7.292062 41 H 8.896054 9.386013 8.217438 8.097076 6.740836 42 H 8.906034 9.502031 8.986766 8.665875 7.562441 31 32 33 34 35 31 H 0.000000 32 H 1.749635 0.000000 33 H 1.750600 1.758013 0.000000 34 H 3.063580 4.270442 3.611093 0.000000 35 H 3.538405 4.319027 3.171405 1.751075 0.000000 36 H 4.242256 4.914370 4.324197 1.750771 1.759679 37 H 3.052722 3.480095 4.231292 3.131557 4.286296 38 H 4.255418 4.334126 4.908901 3.485783 4.242745 39 H 3.700253 3.232113 4.367435 4.295575 4.908253 40 H 9.812906 9.469987 9.346742 8.143417 7.528103 41 H 9.476793 9.176546 9.309545 7.836907 7.594461 42 H 9.309468 9.265912 9.084541 7.232823 6.872267 36 37 38 39 40 36 H 0.000000 37 H 3.621159 0.000000 38 H 3.062040 1.746328 0.000000 39 H 4.269172 1.747694 1.762313 0.000000 40 H 6.417479 8.359400 6.673342 7.711086 0.000000 41 H 6.208037 7.543986 5.800262 6.908164 1.762685 42 H 5.523539 7.637347 5.977971 7.330629 1.774560 41 42 41 H 0.000000 42 H 1.762291 0.000000 Interatomic angles: C1-C2-N3=121.5299 C2-N3-C4=119.5536 N3-C4-C5=121.4272 C2-C1-C6=120.5746 C1-C6-C7=122.3506 C6-C7-Si8=113.4211 C7-Si8-C9=108.0909 C7-Si8-C10=107.3677 C9-Si8-C10=108.9243 C7-Si8-C11=112.4986 C9-Si8-C11=109.3604 C10-Si8-C11=110.502 C6-C7-Si12=110.5875 Si8-C7-Si12=118.0595 C7-Si12-C13=109.4541 C7-Si12-C14=106.4173 C13-Si12-C14=109.8106 C7-Si12-C15=111.8973 C13-Si12-C15=110.3218 C14-Si12-C15=108.8527 C2-N3-C16=121.0627 C4-N3-C16=119.3833 C2-C1-H17=118.8642 C6-C1-H17=120.5612 C1-C2-H18=121.71 N3-C2-H18=116.7601 N3-C4-H19=116.5613 C5-C4-H19=122.0115 C4-C5-H20=119.0746 C6-C7-H21=107.4392 Si8-C7-H21=103.3963 Si12-C7-H21=102.496 Si8-C9-H22=109.7332 Si8-C9-H23=112.9394 H22-C9-H23=107.1519 Si8-C9-H24=111.6226 H22-C9-H24=107.1659 H23-C9-H24=107.967 Si8-C10-H25=109.583 Si8-C10-H26=111.5744 H25-C10-H26=107.0739 Si8-C10-H27=113.2598 H25-C10-H27=107.2354 H26-C10-H27=107.8386 Si8-C11-H28=109.1374 Si8-C11-H29=112.6815 H28-C11-H29=107.0331 Si8-C11-H30=113.0699 H28-C11-H30=106.7578 H29-C11-H30=107.8259 Si12-C13-H31=109.1693 Si12-C13-H32=112.9944 H31-C13-H32=107.1246 Si12-C13-H33=112.1675 H31-C13-H33=107.1436 H32-C13-H33=107.9593 Si12-C14-H34=110.3131 Si12-C14-H35=111.8396 H34-C14-H35=107.1434 Si12-C14-H36=112.232 H34-C14-H36=107.1344 H35-C14-H36=107.9292 Si12-C15-H37=108.6928 Si12-C15-H38=112.3811 H37-C15-H38=106.7586 Si12-C15-H39=113.3524 H37-C15-H39=106.9354 H38-C15-H39=108.3767 N3-C16-H40=109.1146 N3-C16-H41=108.8278 H40-C16-H41=109.6053 N3-C16-H42=109.1123 H40-C16-H42=110.5801 H41-C16-H42=109.5713 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.386511 -0.206194 0.935449 2 6 0 2.738211 -0.224045 1.106153 3 7 0 3.580485 -0.067684 0.068781 4 6 0 3.082298 0.110523 -1.171283 5 6 0 1.741351 0.136165 -1.400188 6 6 0 0.829826 -0.023800 -0.341501 7 6 0 -0.639981 0.004921 -0.572749 8 14 0 -1.536108 -1.636952 -0.049363 9 6 0 -0.342719 -3.069494 -0.327562 10 6 0 -3.019982 -1.851416 -1.181540 11 6 0 -2.079365 -1.618170 1.753493 12 14 0 -1.394838 1.692417 0.032728 13 6 0 -3.249418 1.689835 -0.262741 14 6 0 -0.585223 3.040146 -1.004032 15 6 0 -1.022736 2.016327 1.849242 16 6 0 5.061451 -0.092699 0.267418 17 1 0 0.757521 -0.333802 1.788703 18 1 0 3.181046 -0.363582 2.068724 19 1 0 3.794550 0.229423 -1.960330 20 1 0 1.387471 0.280444 -2.398461 21 1 0 -0.800810 0.047931 -1.652789 22 1 0 -0.857883 -4.013960 -0.163848 23 1 0 0.509430 -3.048066 0.346851 24 1 0 0.036611 -3.083126 -1.347451 25 1 0 -3.497985 -2.808206 -0.979231 26 1 0 -2.726433 -1.856148 -2.229369 27 1 0 -3.773474 -1.081573 -1.050895 28 1 0 -2.584523 -2.554525 1.983765 29 1 0 -2.779775 -0.816605 1.971722 30 1 0 -1.247129 -1.531605 2.448572 31 1 0 -3.650122 2.674248 -0.027910 32 1 0 -3.777291 0.972817 0.359625 33 1 0 -3.499265 1.481238 -1.300140 34 1 0 -0.988617 4.015103 -0.737855 35 1 0 -0.767154 2.897163 -2.067301 36 1 0 0.490970 3.086082 -0.851611 37 1 0 -1.527559 2.932728 2.150857 38 1 0 0.037734 2.167317 2.033963 39 1 0 -1.376377 1.228666 2.508278 40 1 0 5.479949 -0.912204 -0.296776 41 1 0 5.269465 -0.231859 1.315640 42 1 0 5.478154 0.846792 -0.062269 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5595895 0.3060030 0.2454394 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1428.1586481546 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.68118732 A.U. after 11 cycles Convg = 0.3296D-08 -V/T = 2.0050 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000022749 0.000072874 0.000046557 2 6 -0.000038477 0.000006887 -0.000005101 3 7 0.000235879 -0.000042894 0.000009762 4 6 -0.000031936 0.000009045 0.000001915 5 6 -0.000020187 0.000006293 -0.000047327 6 6 0.000042588 -0.000102752 -0.000000788 7 6 0.000056925 0.000047847 0.000002372 8 14 0.000000843 -0.000000197 -0.000001262 9 6 0.000000206 0.000000131 -0.000000249 10 6 -0.000000073 -0.000000207 0.000000036 11 6 -0.000000156 -0.000000385 0.000000082 12 14 -0.000040535 -0.000010276 -0.000001840 13 6 -0.000000322 -0.000000275 0.000000039 14 6 -0.000000505 0.000000054 0.000000113 15 6 -0.000000344 -0.000000275 0.000000081 16 6 -0.000143760 0.000028044 -0.000003248 17 1 -0.000000989 -0.000001600 0.000000585 18 1 -0.000013609 -0.000003532 0.000025923 19 1 -0.000011120 -0.000001823 -0.000026184 20 1 -0.000001172 -0.000001426 -0.000001202 21 1 -0.000000458 -0.000000229 0.000000852 22 1 -0.000000180 0.000000064 0.000000096 23 1 -0.000000120 -0.000000296 0.000000458 24 1 -0.000000278 0.000000245 0.000000166 25 1 0.000000033 0.000000012 -0.000000081 26 1 -0.000000071 0.000000014 0.000000029 27 1 0.000000037 0.000000128 0.000000042 28 1 0.000000054 -0.000000032 0.000000048 29 1 -0.000000013 -0.000000367 0.000000082 30 1 -0.000000268 -0.000000156 -0.000000099 31 1 0.000000041 0.000000028 0.000000065 32 1 0.000000159 0.000000047 -0.000000118 33 1 -0.000000007 0.000000025 0.000000068 34 1 -0.000000048 0.000000015 -0.000000162 35 1 -0.000000124 -0.000000069 0.000000175 36 1 0.000000297 -0.000000139 -0.000000237 37 1 0.000000051 0.000000007 0.000000274 38 1 -0.000000228 0.000000381 0.000000378 39 1 0.000000223 0.000000704 0.000000133 40 1 0.000008442 0.000023716 -0.000012198 41 1 -0.000036566 -0.000004162 0.000018272 42 1 0.000018518 -0.000025467 -0.000008510 ------------------------------------------------------------------- Cartesian Forces: Max 0.000235879 RMS 0.000030508 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000048( 1) 3 N 2 -0.000021( 2) 1 -0.000125( 42) 4 C 3 -0.000021( 3) 2 -0.000336( 43) 1 0.000036( 82) 0 5 C 4 0.000048( 4) 3 -0.000064( 44) 2 0.000011( 83) 0 6 C 1 0.000049( 5) 2 -0.000070( 45) 3 -0.000006( 84) 0 7 C 6 -0.000001( 6) 1 -0.000010( 46) 2 -0.000004( 85) 0 8 Si 7 0.000001( 7) 6 0.000000( 47) 1 -0.000005( 86) 0 9 C 8 0.000000( 8) 7 -0.000001( 48) 6 0.000002( 87) 0 10 C 8 0.000000( 9) 7 0.000000( 49) 6 0.000000( 88) 0 11 C 8 0.000000( 10) 7 0.000004( 50) 6 -0.000001( 89) 0 12 Si 7 0.000001( 11) 6 -0.000002( 51) 1 -0.000143( 90) 0 13 C 12 0.000000( 12) 7 0.000000( 52) 6 0.000000( 91) 0 14 C 12 0.000000( 13) 7 0.000000( 53) 6 0.000000( 92) 0 15 C 12 0.000001( 14) 7 0.000002( 54) 6 0.000003( 93) 0 16 C 3 -0.000004( 15) 2 -0.000384( 55) 1 -0.000050( 94) 0 17 H 1 0.000001( 16) 2 -0.000002( 56) 3 -0.000003( 95) 0 18 H 2 0.000025( 17) 1 0.000030( 57) 6 0.000006( 96) 0 19 H 4 -0.000024( 18) 3 0.000031( 58) 2 0.000003( 97) 0 20 H 5 -0.000001( 19) 4 0.000003( 59) 3 0.000003( 98) 0 21 H 7 -0.000001( 20) 6 -0.000001( 60) 1 0.000001( 99) 0 22 H 9 0.000000( 21) 8 0.000000( 61) 7 0.000000( 100) 0 23 H 9 0.000000( 22) 8 0.000001( 62) 7 0.000000( 101) 0 24 H 9 0.000000( 23) 8 0.000000( 63) 7 0.000001( 102) 0 25 H 10 0.000000( 24) 8 0.000000( 64) 7 0.000000( 103) 0 26 H 10 0.000000( 25) 8 0.000000( 65) 7 0.000000( 104) 0 27 H 10 0.000000( 26) 8 0.000000( 66) 7 0.000000( 105) 0 28 H 11 0.000000( 27) 8 0.000000( 67) 7 0.000000( 106) 0 29 H 11 0.000000( 28) 8 0.000000( 68) 7 0.000000( 107) 0 30 H 11 0.000000( 29) 8 0.000001( 69) 7 0.000000( 108) 0 31 H 13 0.000000( 30) 12 0.000000( 70) 7 0.000000( 109) 0 32 H 13 0.000000( 31) 12 0.000000( 71) 7 0.000000( 110) 0 33 H 13 0.000000( 32) 12 0.000000( 72) 7 0.000000( 111) 0 34 H 14 0.000000( 33) 12 0.000000( 73) 7 0.000000( 112) 0 35 H 14 0.000000( 34) 12 0.000000( 74) 7 0.000000( 113) 0 36 H 14 0.000000( 35) 12 0.000000( 75) 7 0.000001( 114) 0 37 H 15 0.000000( 36) 12 0.000000( 76) 7 0.000000( 115) 0 38 H 15 0.000000( 37) 12 0.000001( 77) 7 0.000000( 116) 0 39 H 15 -0.000001( 38) 12 0.000001( 78) 7 0.000000( 117) 0 40 H 16 -0.000020( 39) 3 -0.000013( 79) 2 0.000036( 118) 0 41 H 16 0.000040( 40) 3 0.000012( 80) 2 0.000009( 119) 0 42 H 16 -0.000015( 41) 3 -0.000008( 81) 2 -0.000055( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.000383591 RMS 0.000052251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 2 out of a maximum of 130 on scan point 1 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 Trust test= 8.57D-01 RLast= 2.03D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00015 0.00216 0.00350 0.00375 0.00421 Eigenvalues --- 0.00451 0.00527 0.01106 0.02184 0.03622 Eigenvalues --- 0.04094 0.07199 0.07624 0.07727 0.07823 Eigenvalues --- 0.07872 0.07915 0.07999 0.08052 0.08105 Eigenvalues --- 0.08166 0.08186 0.08398 0.08774 0.09009 Eigenvalues --- 0.10208 0.10518 0.11114 0.12282 0.15795 Eigenvalues --- 0.16400 0.16979 0.17750 0.18173 0.18322 Eigenvalues --- 0.18573 0.18848 0.19467 0.19732 0.20083 Eigenvalues --- 0.20131 0.20463 0.20670 0.21712 0.21894 Eigenvalues --- 0.22527 0.23168 0.24272 0.25533 0.28155 Eigenvalues --- 0.29281 0.29879 0.30176 0.30216 0.30281 Eigenvalues --- 0.30961 0.31333 0.31627 0.31768 0.32208 Eigenvalues --- 0.32350 0.32522 0.32739 0.32959 0.33289 Eigenvalues --- 0.33638 0.33727 0.34161 0.34278 0.34675 Eigenvalues --- 0.34788 0.35133 0.35183 0.36394 0.37215 Eigenvalues --- 0.37631 0.38227 0.38295 0.38335 0.38386 Eigenvalues --- 0.38409 0.38465 0.38485 0.38513 0.38557 Eigenvalues --- 0.38592 0.38743 0.38804 0.39023 0.39132 Eigenvalues --- 0.39231 0.39292 0.39455 0.39524 0.39822 Eigenvalues --- 0.40629 0.40857 0.41095 0.41240 0.41317 Eigenvalues --- 0.41619 0.43167 0.43496 0.44412 0.44697 Eigenvalues --- 0.46903 0.47307 0.49062 0.50077 0.51818 Eigenvalues --- 0.55795 0.56875 0.61131 0.62810 0.69987 Eigenvalues --- 0.79558 1.97070 3.42389 24.156261000.00000 RFO step: Lambda=-3.44937263D-07. Quartic linear search produced a step of -0.13436. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57485 -0.00005 -0.00004 -0.00012 -0.00016 2.57469 r2 2.54238 -0.00002 0.00006 0.00018 0.00024 2.54262 r3 2.54777 -0.00002 -0.00005 -0.00016 -0.00022 2.54756 r4 2.57114 0.00005 0.00004 0.00012 0.00016 2.57130 r5 2.65489 0.00005 0.00005 0.00014 0.00019 2.65508 r6 2.81222 0.00000 -0.00001 0.00000 -0.00001 2.81222 r7 3.67051 0.00000 0.00003 -0.00003 0.00000 3.67051 r8 3.56240 0.00000 0.00000 0.00000 0.00000 3.56240 r9 3.55032 0.00000 0.00000 0.00000 0.00000 3.55032 r10 3.55840 0.00000 0.00000 0.00000 0.00000 3.55840 r11 3.67602 0.00000 -0.00001 0.00001 0.00000 3.67602 r12 3.54885 0.00000 0.00000 0.00000 0.00000 3.54885 r13 3.55887 0.00000 0.00000 0.00000 -0.00001 3.55887 r14 3.55706 0.00000 0.00001 0.00000 0.00000 3.55706 r15 2.82408 0.00000 0.00000 0.00000 0.00000 2.82408 r16 2.01763 0.00000 0.00000 0.00000 0.00000 2.01764 r17 2.01955 0.00003 0.00001 0.00004 0.00005 2.01960 r18 2.02124 -0.00002 -0.00001 -0.00004 -0.00006 2.02118 r19 2.01997 0.00000 0.00000 0.00000 0.00000 2.01997 r20 2.06509 0.00000 0.00000 0.00000 0.00000 2.06509 r21 2.05643 0.00000 0.00000 0.00000 0.00000 2.05643 r22 2.05403 0.00000 0.00000 0.00000 0.00000 2.05403 r23 2.05646 0.00000 0.00000 0.00000 0.00000 2.05646 r24 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 r25 2.05636 0.00000 0.00000 0.00000 0.00000 2.05636 r26 2.05057 0.00000 -0.00001 0.00001 0.00000 2.05057 r27 2.05709 0.00000 0.00000 0.00000 0.00000 2.05709 r28 2.05338 0.00000 0.00000 0.00000 0.00000 2.05338 r29 2.05559 0.00000 0.00000 0.00000 0.00000 2.05559 r30 2.05692 0.00000 0.00000 0.00000 0.00000 2.05692 r31 2.05286 0.00000 0.00000 0.00000 0.00000 2.05286 r32 2.05462 0.00000 0.00000 0.00000 0.00000 2.05462 r33 2.05635 0.00000 0.00000 0.00000 0.00000 2.05635 r34 2.05632 0.00000 0.00000 0.00000 0.00000 2.05632 r35 2.05584 0.00000 0.00000 0.00000 0.00000 2.05584 r36 2.05764 0.00000 0.00000 0.00000 0.00000 2.05764 r37 2.05409 0.00000 0.00000 0.00000 0.00000 2.05409 r38 2.05259 0.00000 0.00000 0.00000 0.00000 2.05259 r39 2.03972 -0.00002 0.00003 -0.00002 0.00001 2.03973 r40 2.03653 0.00004 0.00002 0.00006 0.00008 2.03660 r41 2.03966 -0.00001 -0.00005 -0.00004 -0.00009 2.03957 a1 2.12110 -0.00013 0.00000 0.00000 0.00001 2.12110 a2 2.08660 -0.00034 -0.00001 -0.00001 -0.00002 2.08659 a3 2.11930 -0.00006 0.00000 0.00000 0.00000 2.11931 a4 2.10442 -0.00007 -0.00001 -0.00001 -0.00002 2.10441 a5 2.13542 -0.00001 -0.00001 -0.00006 -0.00007 2.13535 a6 1.97957 0.00000 -0.00009 0.00008 -0.00001 1.97956 a7 1.88654 0.00000 -0.00001 0.00000 0.00000 1.88654 a8 1.87392 0.00000 0.00003 -0.00003 0.00000 1.87392 a9 1.96347 0.00000 -0.00001 0.00001 0.00001 1.96348 a10 1.93012 0.00000 0.00006 -0.00004 0.00002 1.93013 a11 1.91033 0.00000 0.00000 0.00000 0.00000 1.91033 a12 1.85733 0.00000 -0.00002 0.00002 0.00000 1.85733 a13 1.95298 0.00000 0.00003 -0.00004 0.00000 1.95298 a14 2.11294 -0.00038 -0.00024 -0.00072 -0.00096 2.11198 a15 2.07457 0.00000 0.00001 0.00004 0.00005 2.07462 a16 2.12424 0.00003 0.00003 0.00010 0.00013 2.12437 a17 2.03438 0.00003 0.00004 0.00012 0.00016 2.03454 a18 2.07824 0.00000 -0.00001 -0.00004 -0.00006 2.07819 a19 1.87517 0.00000 0.00001 -0.00002 -0.00001 1.87515 a20 1.91521 0.00000 0.00000 0.00000 0.00000 1.91521 a21 1.97116 0.00000 -0.00002 0.00002 0.00000 1.97116 a22 1.94818 0.00000 0.00001 -0.00001 0.00000 1.94818 a23 1.91258 0.00000 -0.00001 0.00002 0.00001 1.91259 a24 1.94734 0.00000 0.00003 -0.00004 0.00000 1.94734 a25 1.97676 0.00000 -0.00002 0.00001 0.00000 1.97675 a26 1.90481 0.00000 0.00000 0.00000 0.00000 1.90480 a27 1.96666 0.00000 0.00001 -0.00001 0.00001 1.96667 a28 1.97344 0.00000 -0.00002 0.00002 0.00000 1.97344 a29 1.90536 0.00000 0.00001 -0.00001 0.00000 1.90536 a30 1.97212 0.00000 0.00000 0.00001 0.00001 1.97213 a31 1.95769 0.00000 0.00000 0.00000 -0.00001 1.95769 a32 1.92533 0.00000 0.00001 -0.00001 0.00000 1.92533 a33 1.95197 0.00000 -0.00001 0.00001 0.00000 1.95197 a34 1.95882 0.00000 0.00000 0.00000 0.00000 1.95882 a35 1.89705 0.00000 -0.00002 0.00001 0.00000 1.89704 a36 1.96142 0.00000 -0.00001 0.00001 0.00000 1.96142 a37 1.97837 0.00000 0.00003 -0.00003 0.00000 1.97838 a38 1.90441 -0.00001 0.00008 -0.00002 0.00006 1.90447 a39 1.89940 0.00001 0.00003 0.00007 0.00010 1.89950 a40 1.90437 -0.00001 -0.00011 -0.00004 -0.00015 1.90422 d1 -0.00063 0.00004 -0.00005 0.00001 -0.00004 -0.00067 d2 -0.00003 0.00001 0.00004 0.00000 0.00004 0.00001 d3 0.00135 -0.00001 0.00004 -0.00002 0.00002 0.00137 d4 3.14371 0.00000 0.00008 -0.00001 0.00007 3.14378 d6 5.72619 0.00000 -0.00005 0.00011 0.00006 5.72626 d7 3.67779 0.00000 -0.00008 0.00014 0.00006 3.67785 d8 1.55223 0.00000 -0.00009 0.00014 0.00005 1.55228 d10 3.14832 0.00000 0.00008 -0.00003 0.00005 3.14837 d11 1.07825 0.00000 0.00009 -0.00004 0.00005 1.07830 d12 5.28828 0.00000 0.00009 -0.00004 0.00005 5.28833 d13 3.14450 -0.00005 0.00128 -0.00003 0.00125 3.14575 d14 3.14229 0.00000 0.00011 -0.00001 0.00011 3.14240 d15 3.14395 0.00001 -0.00003 0.00001 -0.00002 3.14393 d16 3.14205 0.00000 0.00000 -0.00001 -0.00001 3.14204 d17 3.14102 0.00000 -0.00011 0.00001 -0.00011 3.14091 d18 3.24834 0.00000 -0.00040 0.00039 -0.00001 3.24834 d19 3.26676 0.00000 -0.00029 0.00033 0.00004 3.26680 d20 1.18155 0.00000 -0.00027 0.00032 0.00005 1.18160 d21 5.33761 0.00000 -0.00027 0.00032 0.00005 5.33766 d22 3.05256 0.00000 -0.00056 0.00062 0.00007 3.05262 d23 0.98592 0.00000 -0.00057 0.00063 0.00006 0.98598 d24 5.14145 0.00000 -0.00058 0.00065 0.00007 5.14152 d25 3.12880 0.00000 -0.00011 0.00007 -0.00005 3.12875 d26 1.05612 0.00000 -0.00012 0.00007 -0.00005 1.05607 d27 5.19970 0.00000 -0.00013 0.00008 -0.00005 5.19965 d28 3.25206 0.00000 0.00009 -0.00014 -0.00005 3.25201 d29 1.17356 0.00000 0.00008 -0.00014 -0.00006 1.17351 d30 5.32193 0.00000 0.00009 -0.00015 -0.00006 5.32187 d31 3.10941 0.00000 0.00026 -0.00027 0.00000 3.10940 d32 1.03000 0.00000 0.00026 -0.00026 0.00000 1.02999 d33 5.19308 0.00000 0.00027 -0.00027 0.00000 5.19308 d34 3.21258 0.00000 0.00033 -0.00035 -0.00003 3.21255 d35 1.15417 0.00000 0.00035 -0.00037 -0.00002 1.15415 d36 5.28521 0.00000 0.00032 -0.00035 -0.00003 5.28518 d37 2.07156 0.00004 -0.01551 -0.00422 -0.01973 2.05183 d38 6.26800 0.00001 -0.01600 -0.00445 -0.02045 6.24755 d39 4.18199 -0.00006 -0.01563 -0.00455 -0.02018 4.16181 d5 5.23145 -0.00001 -0.00044 0.00042 -0.00002 5.23143 d9 1.30900 -0.00014 0.00000 0.00000 0.00000 1.30900 Item Value Threshold Converged? Maximum Force 0.000384 0.002500 YES RMS Force 0.000051 0.001667 YES Maximum Displacement 0.020446 0.010000 NO RMS Displacement 0.003185 0.006667 YES Predicted change in Energy=-3.209495D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.362467( 1) 3 3 N 2 1.345495( 2) 1 121.530( 42) 4 4 C 3 1.348109( 3) 2 119.553( 43) 1 -0.038( 82) 0 5 5 C 4 1.360674( 4) 3 121.427( 44) 2 0.001( 83) 0 6 6 C 1 1.405009( 5) 2 120.574( 45) 3 0.079( 84) 0 7 7 C 6 1.488162( 6) 1 122.346( 46) 2 180.125( 85) 0 8 8 Si 7 1.942350( 7) 6 113.421( 47) 1 299.739( 86) 0 9 9 C 8 1.885141( 8) 7 108.091( 48) 6 328.090( 87) 0 10 10 C 8 1.878749( 9) 7 107.367( 49) 6 210.725( 88) 0 11 11 C 8 1.883024( 10) 7 112.499( 50) 6 88.939( 89) 0 12 12 Si 7 1.945266( 11) 6 110.589( 51) 1 75.000( 90) 0 13 13 C 12 1.877972( 12) 7 109.454( 52) 6 180.388( 91) 0 14 14 C 12 1.883271( 13) 7 106.417( 53) 6 61.782( 92) 0 15 15 C 12 1.882315( 14) 7 111.897( 54) 6 302.999( 93) 0 16 16 C 3 1.494440( 15) 2 121.007( 55) 1 180.238( 94) 0 17 17 H 1 1.067688( 16) 2 118.867( 56) 3 180.046( 95) 0 18 18 H 2 1.068725( 17) 1 121.717( 57) 6 180.134( 96) 0 19 19 H 4 1.069565( 18) 3 116.571( 58) 2 180.026( 97) 0 20 20 H 5 1.068922( 19) 4 119.071( 59) 3 179.961( 98) 0 21 21 H 7 1.092797( 20) 6 107.438( 60) 1 186.116( 99) 0 22 22 H 9 1.088215( 21) 8 109.733( 61) 7 187.174(100) 0 23 23 H 9 1.086946( 22) 8 112.939( 62) 7 67.701(101) 0 24 24 H 9 1.088232( 23) 8 111.623( 63) 7 305.825(102) 0 25 25 H 10 1.088514( 24) 8 109.583( 64) 7 174.902(103) 0 26 26 H 10 1.088181( 25) 8 111.574( 65) 7 56.492(104) 0 27 27 H 10 1.085116( 26) 8 113.260( 66) 7 294.587(105) 0 28 28 H 11 1.088563( 27) 8 109.137( 67) 7 179.264(106) 0 29 29 H 11 1.086602( 28) 8 112.682( 68) 7 60.508(107) 0 30 30 H 11 1.087771( 29) 8 113.070( 69) 7 297.918(108) 0 31 31 H 13 1.088476( 30) 12 109.169( 70) 7 186.326(109) 0 32 32 H 13 1.086325( 31) 12 112.995( 71) 7 67.237(110) 0 33 33 H 13 1.087259( 32) 12 112.167( 72) 7 304.921(111) 0 34 34 H 14 1.088172( 33) 12 110.313( 73) 7 178.156(112) 0 35 35 H 14 1.088156( 34) 12 111.840( 74) 7 59.014(113) 0 36 36 H 14 1.087903( 35) 12 112.232( 75) 7 297.542(114) 0 37 37 H 15 1.088857( 36) 12 108.693( 76) 7 184.066(115) 0 38 38 H 15 1.086977( 37) 12 112.381( 77) 7 66.128(116) 0 39 39 H 15 1.086185( 38) 12 113.353( 78) 7 302.819(117) 0 40 40 H 16 1.079379( 39) 3 109.118( 79) 2 117.561(118) 0 41 41 H 16 1.077724( 40) 3 108.833( 80) 2 357.958(119) 0 42 42 H 16 1.079295( 41) 3 109.104( 81) 2 238.454(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.362467 3 7 0 1.146853 0.000000 2.066091 4 6 0 2.326880 -0.000784 1.414222 5 6 0 2.386477 -0.001566 0.054854 6 6 0 1.209679 -0.001660 -0.714649 7 6 0 1.255726 0.001027 -2.202096 8 14 0 0.392082 -1.542909 -3.004035 9 6 0 0.608408 -3.006905 -1.836270 10 6 0 1.285542 -1.911384 -4.615139 11 6 0 -1.443047 -1.260181 -3.317312 12 14 0 0.810174 1.762423 -2.897097 13 6 0 0.866208 1.726813 -4.773895 14 6 0 2.124377 2.941347 -2.241566 15 6 0 -0.879008 2.344262 -2.304443 16 6 0 1.133225 -0.005320 3.560459 17 1 0 -0.935019 0.000756 -0.515458 18 1 0 -0.909114 -0.000876 1.924326 19 1 0 3.208206 -0.001175 2.020221 20 1 0 3.342583 -0.001533 -0.423114 21 1 0 2.301721 -0.112093 -2.497567 22 1 0 0.246502 -3.914953 -2.314481 23 1 0 0.056799 -2.892456 -0.906711 24 1 0 1.655173 -3.170183 -1.587529 25 1 0 0.888574 -2.826182 -5.051515 26 1 0 2.350213 -2.069543 -4.455141 27 1 0 1.173730 -1.126744 -5.356297 28 1 0 -1.867864 -2.150588 -3.777394 29 1 0 -1.629630 -0.431746 -3.995240 30 1 0 -2.008004 -1.078228 -2.405740 31 1 0 0.727417 2.736960 -5.154840 32 1 0 0.085352 1.110333 -5.210149 33 1 0 1.822796 1.371417 -5.149081 34 1 0 1.953170 3.946702 -2.621129 35 1 0 3.124365 2.646705 -2.553485 36 1 0 2.116965 3.003221 -1.155449 37 1 0 -1.106214 3.297367 -2.779393 38 1 0 -0.904931 2.514824 -1.231245 39 1 0 -1.684161 1.662345 -2.562349 40 1 0 1.603822 -0.909673 3.915061 41 1 0 0.110641 0.027598 3.899173 42 1 0 1.661660 0.863699 3.921624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362467 0.000000 3 N 2.363050 1.345495 0.000000 4 C 2.722939 2.327456 1.348109 0.000000 5 C 2.387108 2.721236 2.362571 1.360674 0.000000 6 C 1.405009 2.403692 2.781450 2.404211 1.406054 7 C 2.534970 3.779280 4.269575 3.771622 2.524367 8 Si 3.399783 4.647649 5.353170 5.063851 3.963604 9 C 3.575406 4.432106 4.955787 4.749275 3.971139 10 C 5.158053 6.406074 6.950644 6.409990 5.164136 11 C 3.830796 5.056756 6.105462 6.179470 5.255556 12 Si 3.486501 4.680428 5.277568 4.898649 3.782909 13 C 5.149978 6.433283 7.060173 6.588698 5.349329 14 C 4.264870 5.114054 5.306881 4.697012 3.742055 15 C 3.402746 4.440096 5.357354 5.441087 4.661822 16 C 3.736455 2.472933 1.494440 2.455844 3.722892 17 H 1.067688 2.097823 3.316411 3.789941 3.370103 18 H 2.128267 1.068725 2.060848 3.275952 3.788910 19 H 3.791290 3.274939 2.061864 1.069565 2.130236 20 H 3.369257 3.789613 3.319243 2.099394 1.068922 21 H 3.398282 4.495592 4.708849 3.913453 2.556219 22 H 4.554607 5.376576 5.943644 5.792402 5.050529 23 H 3.031774 3.676778 4.288598 4.347616 3.835265 24 H 3.912788 4.635961 4.863887 4.416649 3.643126 25 H 5.856165 7.065128 7.662528 7.201205 6.024714 26 H 5.445621 6.606896 6.946765 6.223321 4.961643 27 H 5.597956 6.912958 7.507471 6.959704 5.658387 28 H 4.731030 5.876403 6.918082 7.012162 6.115868 29 H 4.336363 5.616683 6.680943 6.715801 5.719916 30 H 3.313947 4.403867 5.577900 5.877433 5.150261 31 H 5.881535 7.106010 7.733609 7.294251 6.114974 32 H 5.327830 6.666289 7.436618 7.081054 5.852500 33 H 5.631732 6.899539 7.375391 6.724135 5.411448 34 H 5.124612 5.938044 6.180343 5.657417 4.789307 35 H 4.825659 5.665808 5.679444 4.836101 3.789624 36 H 3.851745 4.454299 4.509853 3.958702 3.250572 37 H 4.452119 5.408451 6.279144 6.344316 5.578065 38 H 2.942652 3.724323 4.626724 4.875591 4.338160 39 H 3.487896 4.583009 5.674547 5.887916 5.117464 40 H 4.327523 3.148887 2.110691 2.757370 4.042080 41 H 3.900840 2.539268 2.105870 3.329790 4.467557 42 H 4.345829 3.171179 2.110452 2.734394 4.028145 6 7 8 9 10 6 C 0.000000 7 C 1.488162 0.000000 8 Si 2.878403 1.942350 0.000000 9 C 3.263596 3.098468 1.885141 0.000000 10 C 4.343572 3.079120 1.878749 3.062807 0.000000 11 C 3.923607 3.180837 1.883024 3.074573 3.090892 12 Si 2.834550 1.945266 3.333386 4.890047 4.083442 13 C 4.425276 3.121572 3.748103 5.577113 3.665722 14 C 3.439395 3.066202 4.867315 6.151758 5.466853 15 C 3.520427 3.171485 4.149120 5.573741 5.304254 16 C 4.275793 5.763861 6.782777 6.197551 8.396230 17 H 2.153929 2.764799 3.215139 3.629427 5.039301 18 H 3.384298 4.659817 5.325385 5.047888 7.157594 19 H 3.387273 4.651896 5.962436 5.537679 7.167533 20 H 2.152736 2.742217 4.212179 4.301742 5.044999 21 H 2.093692 1.092797 2.439357 3.418268 2.958746 22 H 4.336016 4.045499 2.474525 1.088215 3.222875 23 H 3.118128 3.389349 2.516438 1.086946 4.027995 24 H 3.316614 3.254815 2.499982 1.088232 3.299640 25 H 5.185503 4.030769 2.466874 3.232484 1.088514 26 H 4.423600 3.249826 2.493457 3.281923 1.088181 27 H 4.776192 3.350758 2.513425 4.030532 1.085116 28 H 4.844540 4.107046 2.464694 3.260853 3.271545 29 H 4.359923 3.424607 2.510875 4.037500 3.327436 30 H 3.791078 3.443573 2.516803 3.299955 4.052534 31 H 5.239075 4.059943 4.801634 6.634685 4.712736 32 H 4.765518 3.413022 3.464204 5.348672 3.305339 33 H 4.682461 3.299131 3.891203 5.623092 3.369053 34 H 4.447135 4.028693 5.720091 7.125801 6.224064 35 H 3.749823 3.258051 5.022074 6.229586 5.329902 36 H 3.169666 3.293991 5.201903 6.233850 6.067459 37 H 4.528809 4.096083 5.071847 6.601004 6.018434 38 H 3.327332 3.454007 4.614133 5.757234 5.986671 39 H 3.815392 3.395982 3.844414 5.252138 5.079824 40 H 4.734348 6.194365 7.052886 6.202181 8.594710 41 H 4.743005 6.207851 7.085195 6.507787 8.810990 42 H 4.737949 6.197494 7.440991 7.017426 8.984368 11 12 13 14 15 11 C 0.000000 12 Si 3.793379 0.000000 13 C 4.046779 1.877972 0.000000 14 C 5.615744 1.883271 3.077462 0.000000 15 C 3.786298 1.882315 3.086294 3.062806 0.000000 16 C 7.450879 6.702933 8.516633 6.582456 6.630739 17 H 3.114232 3.438223 4.935380 4.581095 2.948835 18 H 5.417168 5.413991 7.141627 5.934087 4.835604 19 H 7.190863 5.748116 7.391272 5.291119 6.396022 20 H 5.732611 3.955405 5.296122 3.667606 5.183048 21 H 4.001671 2.428610 3.259438 3.069280 4.023433 22 H 3.302736 5.734961 6.185651 7.109190 6.359611 23 H 3.274883 5.118311 6.078478 6.331664 5.500237 24 H 4.029792 5.172968 5.895419 6.164310 6.111068 25 H 3.300950 5.069809 4.561505 6.533560 6.115900 26 H 4.042096 4.413976 4.088544 5.482694 5.876652 27 H 3.320059 3.811447 2.928575 5.211012 5.057216 28 H 1.088563 4.822704 4.847928 6.650155 4.832298 29 H 1.086602 3.460194 3.390411 5.342817 3.335933 30 H 1.087771 4.031484 4.662350 5.767192 3.605320 31 H 4.905564 2.460482 1.088476 3.237350 3.295386 32 H 3.396788 2.510140 1.086325 4.040139 3.300863 33 H 4.576726 2.499945 1.087259 3.318023 4.042047 34 H 6.255445 2.480659 3.277773 1.088172 3.269455 35 H 6.058749 2.501100 3.297831 1.088156 4.022497 36 H 5.960196 2.506117 4.035686 1.087903 3.275709 37 H 4.601528 2.458140 3.214829 3.294348 1.088857 38 H 4.346482 2.506543 4.038349 3.221704 1.086977 39 H 3.028079 2.518686 3.376310 4.030348 1.086185 40 H 7.855794 7.360399 9.110054 7.280480 7.445453 41 H 7.493329 7.048989 8.870193 7.088987 6.695610 42 H 8.157958 6.930201 8.774381 6.520402 6.885563 16 17 18 19 20 16 C 0.000000 17 H 4.570642 0.000000 18 H 2.616887 2.439922 0.000000 19 H 2.584163 4.857569 4.118436 0.000000 20 H 4.555232 4.278599 4.856686 2.447027 0.000000 21 H 6.170613 3.797101 5.465800 4.609167 2.323569 22 H 7.112414 4.468250 5.884126 6.548205 5.336464 23 H 5.426773 3.083416 4.160408 5.182451 4.403144 24 H 6.065524 4.232409 5.380818 5.046819 3.774064 25 H 9.065496 5.647378 7.737984 7.960578 5.951714 26 H 8.366118 5.531726 7.456554 6.851613 4.638825 27 H 8.987090 5.399242 7.655932 7.734275 5.505118 28 H 8.212965 4.017301 6.168474 7.999925 6.558841 29 H 8.056289 3.574693 5.978801 7.731482 6.137432 30 H 6.827444 2.426659 4.595403 6.925173 5.806794 31 H 9.145557 5.636876 7.764571 8.070513 6.060335 32 H 8.903162 4.930765 7.288654 7.953987 5.895889 33 H 8.844604 5.563697 7.705817 7.429822 5.150681 34 H 7.382603 5.324094 6.666123 6.221171 4.727610 35 H 6.955443 5.256729 6.582509 5.285554 3.405769 36 H 5.679688 4.328856 5.259921 4.505783 3.326711 37 H 7.491098 4.002793 5.748237 7.247819 6.018853 38 H 5.784949 2.614153 4.035640 5.815511 5.002650 39 H 6.943165 2.740776 4.847396 6.906699 5.710777 40 H 1.079379 5.186915 3.332234 2.643830 4.761069 41 H 1.077724 4.536859 2.222775 3.623010 5.397079 42 H 1.079295 5.212975 3.368318 2.599066 4.738236 21 22 23 24 25 21 H 0.000000 22 H 4.326568 0.000000 23 H 3.911638 1.750229 0.000000 24 H 3.255474 1.751426 1.759388 0.000000 25 H 3.985713 3.014803 4.227959 3.564437 0.000000 26 H 2.768764 3.523289 4.304450 3.149236 1.750587 27 H 3.236390 4.229245 4.915698 4.314052 1.749941 28 H 4.814442 3.118276 3.534899 4.271636 3.110910 29 H 4.219090 4.298553 4.293966 4.907753 3.631857 30 H 4.417643 3.624656 3.130802 4.297046 4.294837 31 H 4.201979 7.248922 7.084253 6.962814 5.566434 32 H 3.710083 5.802100 5.877304 5.823275 4.020755 33 H 3.075825 6.202046 6.268737 5.773984 4.301409 34 H 4.075607 8.050613 7.301338 7.197721 7.274070 35 H 2.879381 7.169001 6.542486 6.076823 6.418053 36 H 3.397146 7.259692 6.250213 6.205713 7.118302 37 H 4.828857 7.352792 6.570650 7.132672 6.829317 38 H 4.334384 6.621271 5.501720 6.245028 6.807163 39 H 4.363493 5.907212 5.149591 5.954389 5.741235 40 H 6.499616 7.048491 5.438217 5.949037 9.196960 41 H 6.763034 7.360141 5.623713 6.535693 9.426774 42 H 6.524405 7.982931 6.324326 6.828105 9.732939 26 27 28 29 30 26 H 0.000000 27 H 1.756435 0.000000 28 H 4.272948 3.576659 0.000000 29 H 4.328168 3.192856 1.748894 0.000000 30 H 4.916991 4.339536 1.746719 1.757161 0.000000 31 H 5.121085 3.894610 5.702716 4.115949 5.440196 32 H 3.976335 2.492076 4.062197 2.606755 4.127547 33 H 3.549637 2.589408 5.282710 4.062264 5.310528 34 H 6.302098 5.816230 7.287949 5.821980 6.402126 35 H 5.143792 5.089170 7.030955 5.844312 6.343356 36 H 6.056014 5.966024 7.022479 5.822404 5.936062 37 H 6.599905 5.604583 5.590736 3.957086 4.483155 38 H 6.481195 5.881999 5.401498 4.104526 3.937796 39 H 5.812557 4.873675 4.006063 2.537985 2.764080 40 H 8.483082 9.283867 8.530319 8.559001 7.281911 41 H 8.899902 9.387566 8.221232 8.096993 6.742659 42 H 8.902146 9.501567 8.989902 8.671073 7.567897 31 32 33 34 35 31 H 0.000000 32 H 1.749635 0.000000 33 H 1.750599 1.758012 0.000000 34 H 3.063599 4.270452 3.611043 0.000000 35 H 3.538439 4.319017 3.171366 1.751075 0.000000 36 H 4.242271 4.914374 4.324167 1.750772 1.759677 37 H 3.052705 3.480162 4.231290 3.131536 4.286280 38 H 4.255409 4.334159 4.908902 3.485800 4.242751 39 H 3.700204 3.232141 4.367444 4.295570 4.908254 40 H 9.814740 9.468666 9.349332 8.150350 7.536708 41 H 9.470808 9.173478 9.306355 7.827428 7.588086 42 H 9.314726 9.270106 9.086333 7.238612 6.873547 36 37 38 39 40 36 H 0.000000 37 H 3.621133 0.000000 38 H 3.062048 1.746325 0.000000 39 H 4.269178 1.747692 1.762316 0.000000 40 H 6.425273 8.358182 6.671243 7.706033 0.000000 41 H 6.199103 7.534943 5.791275 6.902534 1.763043 42 H 5.528248 7.647712 5.988795 7.339909 1.774327 41 42 41 H 0.000000 42 H 1.762166 0.000000 Interatomic angles: C1-C2-N3=121.5302 C2-N3-C4=119.5527 N3-C4-C5=121.4274 C2-C1-C6=120.5735 C1-C6-C7=122.3465 C6-C7-Si8=113.4207 C7-Si8-C9=108.0907 C7-Si8-C10=107.3675 C9-Si8-C10=108.9247 C7-Si8-C11=112.4992 C9-Si8-C11=109.3596 C10-Si8-C11=110.5023 C6-C7-Si12=110.5885 Si8-C7-Si12=118.06 C7-Si12-C13=109.454 C7-Si12-C14=106.4174 C13-Si12-C14=109.8106 C7-Si12-C15=111.8973 C13-Si12-C15=110.3219 C14-Si12-C15=108.8526 C2-N3-C16=121.0075 C4-N3-C16=119.4392 C2-C1-H17=118.8671 C6-C1-H17=120.5594 C1-C2-H18=121.7173 N3-C2-H18=116.7525 N3-C4-H19=116.5706 C5-C4-H19=122.002 C4-C5-H20=119.0713 C6-C7-H21=107.4384 Si8-C7-H21=103.3961 Si12-C7-H21=102.4955 Si8-C9-H22=109.7333 Si8-C9-H23=112.9393 H22-C9-H23=107.1517 Si8-C9-H24=111.6227 H22-C9-H24=107.1661 H23-C9-H24=107.967 Si8-C10-H25=109.5833 Si8-C10-H26=111.5742 H25-C10-H26=107.074 Si8-C10-H27=113.2597 H25-C10-H27=107.2354 H26-C10-H27=107.8386 Si8-C11-H28=109.1372 Si8-C11-H29=112.6819 H28-C11-H29=107.033 Si8-C11-H30=113.07 H28-C11-H30=106.7576 H29-C11-H30=107.8259 Si12-C13-H31=109.1692 Si12-C13-H32=112.9949 H31-C13-H32=107.1247 Si12-C13-H33=112.1671 H31-C13-H33=107.1435 H32-C13-H33=107.9593 Si12-C14-H34=110.313 Si12-C14-H35=111.8395 H34-C14-H35=107.1434 Si12-C14-H36=112.2321 H34-C14-H36=107.1346 H35-C14-H36=107.9291 Si12-C15-H37=108.6925 Si12-C15-H38=112.3813 H37-C15-H38=106.7583 Si12-C15-H39=113.3526 H37-C15-H39=106.9353 H38-C15-H39=108.3768 N3-C16-H40=109.118 N3-C16-H41=108.8333 H40-C16-H41=109.6347 N3-C16-H42=109.104 H40-C16-H42=110.5614 H41-C16-H42=109.5603 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.386635 -0.205929 0.935262 2 6 0 2.738266 -0.223504 1.105860 3 7 0 3.580519 -0.066874 0.068347 4 6 0 3.082237 0.111259 -1.171565 5 6 0 1.741181 0.136631 -1.400382 6 6 0 0.829807 -0.023569 -0.341740 7 6 0 -0.640033 0.004930 -0.572792 8 14 0 -1.535819 -1.637116 -0.049364 9 6 0 -0.342186 -3.069434 -0.327687 10 6 0 -3.019747 -1.851817 -1.181424 11 6 0 -2.078922 -1.618492 1.753542 12 14 0 -1.395104 1.692284 0.032819 13 6 0 -3.249734 1.689355 -0.262337 14 6 0 -0.585919 3.040167 -1.004069 15 6 0 -1.022753 2.016257 1.849274 16 6 0 5.061316 -0.093383 0.268065 17 1 0 0.757688 -0.333631 1.788535 18 1 0 3.181332 -0.362974 2.068364 19 1 0 3.794251 0.230396 -1.960749 20 1 0 1.387252 0.280975 -2.398627 21 1 0 -0.800998 0.047951 -1.652812 22 1 0 -0.857174 -4.014000 -0.163992 23 1 0 0.509988 -3.047887 0.346691 24 1 0 0.037103 -3.082949 -1.347592 25 1 0 -3.497606 -2.808667 -0.979056 26 1 0 -2.726271 -1.856535 -2.229273 27 1 0 -3.773333 -1.082072 -1.050743 28 1 0 -2.583932 -2.554927 1.983810 29 1 0 -2.779421 -0.817034 1.971875 30 1 0 -1.246637 -1.531852 2.448553 31 1 0 -3.650589 2.673678 -0.027384 32 1 0 -3.777369 0.972199 0.360070 33 1 0 -3.499708 1.480774 -1.299709 34 1 0 -0.989454 4.015047 -0.737822 35 1 0 -0.768000 2.897151 -2.067308 36 1 0 0.490291 3.086306 -0.851830 37 1 0 -1.527674 2.932578 2.150967 38 1 0 0.037723 2.167425 2.033820 39 1 0 -1.376158 1.228544 2.508373 40 1 0 5.477191 -0.924749 -0.280513 41 1 0 5.268559 -0.212933 1.318896 42 1 0 5.481344 0.838137 -0.079390 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5595786 0.3060080 0.2454428 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1428.1598447928 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.68118754 A.U. after 9 cycles Convg = 0.8960D-08 -V/T = 2.0050 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004060 0.000065054 -0.000007699 2 6 0.000006396 -0.000000865 0.000000997 3 7 -0.000039364 0.000006549 -0.000001223 4 6 0.000005621 -0.000001511 -0.000000660 5 6 0.000003466 -0.000000854 0.000008185 6 6 -0.000029807 -0.000104144 -0.000000845 7 6 0.000061014 0.000049456 0.000001937 8 14 -0.000000146 0.000000004 0.000000185 9 6 -0.000000057 -0.000000022 0.000000060 10 6 0.000000026 -0.000000013 -0.000000018 11 6 -0.000000036 -0.000000018 -0.000000008 12 14 -0.000041619 -0.000011019 -0.000001238 13 6 0.000000054 0.000000022 -0.000000009 14 6 0.000000092 -0.000000006 -0.000000020 15 6 -0.000000002 0.000000078 0.000000035 16 6 0.000023697 -0.000003006 0.000000347 17 1 0.000000195 0.000000157 -0.000000092 18 1 0.000002317 0.000000483 -0.000004385 19 1 0.000001823 0.000000090 0.000004274 20 1 0.000000210 0.000000183 0.000000175 21 1 0.000000101 -0.000000050 -0.000000133 22 1 0.000000018 -0.000000004 -0.000000020 23 1 0.000000039 0.000000022 -0.000000077 24 1 0.000000046 -0.000000047 -0.000000029 25 1 0.000000019 -0.000000010 0.000000006 26 1 0.000000011 0.000000021 -0.000000015 27 1 -0.000000012 0.000000012 -0.000000011 28 1 0.000000024 -0.000000019 -0.000000016 29 1 -0.000000007 -0.000000046 0.000000012 30 1 0.000000067 -0.000000025 -0.000000021 31 1 0.000000004 0.000000003 -0.000000008 32 1 0.000000026 0.000000012 0.000000012 33 1 0.000000003 -0.000000007 -0.000000021 34 1 0.000000000 -0.000000004 0.000000038 35 1 0.000000023 0.000000018 -0.000000037 36 1 -0.000000041 0.000000023 0.000000048 37 1 0.000000008 0.000000010 -0.000000047 38 1 0.000000031 -0.000000030 -0.000000085 39 1 0.000000068 0.000000060 0.000000035 40 1 -0.000001449 -0.000004206 0.000002723 41 1 0.000006116 -0.000000357 -0.000002992 42 1 -0.000003034 0.000004007 0.000000639 ------------------------------------------------------------------- Cartesian Forces: Max 0.000104144 RMS 0.000014513 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000008( 1) 3 N 2 0.000004( 2) 1 0.000021( 42) 4 C 3 0.000004( 3) 2 0.000056( 43) 1 -0.000006( 82) 0 5 C 4 -0.000008( 4) 3 0.000011( 44) 2 -0.000001( 83) 0 6 C 1 -0.000008( 5) 2 0.000012( 45) 3 0.000001( 84) 0 7 C 6 0.000000( 6) 1 0.000002( 46) 2 0.000000( 85) 0 8 Si 7 0.000000( 7) 6 0.000000( 47) 1 -0.000001( 86) 0 9 C 8 0.000000( 8) 7 0.000000( 48) 6 0.000000( 87) 0 10 C 8 0.000000( 9) 7 0.000000( 49) 6 0.000000( 88) 0 11 C 8 0.000000( 10) 7 0.000000( 50) 6 0.000000( 89) 0 12 Si 7 0.000000( 11) 6 0.000000( 51) 1 -0.000147( 90) 0 13 C 12 0.000000( 12) 7 0.000000( 52) 6 0.000000( 91) 0 14 C 12 0.000000( 13) 7 0.000000( 53) 6 0.000000( 92) 0 15 C 12 0.000000( 14) 7 0.000001( 54) 6 0.000000( 93) 0 16 C 3 0.000000( 15) 2 0.000064( 55) 1 0.000007( 94) 0 17 H 1 0.000000( 16) 2 0.000000( 56) 3 0.000000( 95) 0 18 H 2 -0.000004( 17) 1 -0.000005( 57) 6 -0.000001( 96) 0 19 H 4 0.000004( 18) 3 -0.000005( 58) 2 0.000000( 97) 0 20 H 5 0.000000( 19) 4 -0.000001( 59) 3 0.000000( 98) 0 21 H 7 0.000000( 20) 6 0.000000( 60) 1 0.000000( 99) 0 22 H 9 0.000000( 21) 8 0.000000( 61) 7 0.000000( 100) 0 23 H 9 0.000000( 22) 8 0.000000( 62) 7 0.000000( 101) 0 24 H 9 0.000000( 23) 8 0.000000( 63) 7 0.000000( 102) 0 25 H 10 0.000000( 24) 8 0.000000( 64) 7 0.000000( 103) 0 26 H 10 0.000000( 25) 8 0.000000( 65) 7 0.000000( 104) 0 27 H 10 0.000000( 26) 8 0.000000( 66) 7 0.000000( 105) 0 28 H 11 0.000000( 27) 8 0.000000( 67) 7 0.000000( 106) 0 29 H 11 0.000000( 28) 8 0.000000( 68) 7 0.000000( 107) 0 30 H 11 0.000000( 29) 8 0.000000( 69) 7 0.000000( 108) 0 31 H 13 0.000000( 30) 12 0.000000( 70) 7 0.000000( 109) 0 32 H 13 0.000000( 31) 12 0.000000( 71) 7 0.000000( 110) 0 33 H 13 0.000000( 32) 12 0.000000( 72) 7 0.000000( 111) 0 34 H 14 0.000000( 33) 12 0.000000( 73) 7 0.000000( 112) 0 35 H 14 0.000000( 34) 12 0.000000( 74) 7 0.000000( 113) 0 36 H 14 0.000000( 35) 12 0.000000( 75) 7 0.000000( 114) 0 37 H 15 0.000000( 36) 12 0.000000( 76) 7 0.000000( 115) 0 38 H 15 0.000000( 37) 12 0.000000( 77) 7 0.000000( 116) 0 39 H 15 0.000000( 38) 12 0.000000( 78) 7 0.000000( 117) 0 40 H 16 0.000004( 39) 3 0.000003( 79) 2 -0.000006( 118) 0 41 H 16 -0.000007( 40) 3 -0.000002( 80) 2 0.000000( 119) 0 42 H 16 0.000002( 41) 3 0.000000( 81) 2 0.000009( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.000146635 RMS 0.000015825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 3 out of a maximum of 130 on scan point 1 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 3 Trust test= 6.88D-01 RLast= 3.49D-02 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00022 0.00216 0.00350 0.00375 0.00421 Eigenvalues --- 0.00451 0.00527 0.01106 0.02184 0.03622 Eigenvalues --- 0.04094 0.07199 0.07624 0.07727 0.07823 Eigenvalues --- 0.07872 0.07915 0.07999 0.08052 0.08105 Eigenvalues --- 0.08166 0.08186 0.08398 0.08774 0.09009 Eigenvalues --- 0.10209 0.10518 0.11114 0.12282 0.15795 Eigenvalues --- 0.16400 0.16979 0.17750 0.18173 0.18322 Eigenvalues --- 0.18573 0.18848 0.19467 0.19732 0.20083 Eigenvalues --- 0.20131 0.20464 0.20670 0.21712 0.21894 Eigenvalues --- 0.22527 0.23168 0.24272 0.25533 0.28155 Eigenvalues --- 0.29281 0.29879 0.30176 0.30216 0.30281 Eigenvalues --- 0.30961 0.31333 0.31627 0.31768 0.32208 Eigenvalues --- 0.32350 0.32522 0.32739 0.32959 0.33289 Eigenvalues --- 0.33638 0.33727 0.34161 0.34278 0.34675 Eigenvalues --- 0.34788 0.35133 0.35183 0.36394 0.37215 Eigenvalues --- 0.37632 0.38227 0.38295 0.38335 0.38386 Eigenvalues --- 0.38409 0.38465 0.38485 0.38513 0.38557 Eigenvalues --- 0.38592 0.38743 0.38804 0.39023 0.39132 Eigenvalues --- 0.39231 0.39292 0.39455 0.39524 0.39822 Eigenvalues --- 0.40629 0.40857 0.41095 0.41240 0.41317 Eigenvalues --- 0.41619 0.43167 0.43496 0.44412 0.44697 Eigenvalues --- 0.46903 0.47308 0.49062 0.50077 0.51818 Eigenvalues --- 0.55796 0.56876 0.61131 0.62811 0.69987 Eigenvalues --- 0.79560 1.97070 3.42389 24.156261000.00000 RFO step: Lambda= 0.00000000D+00. Quartic linear search produced a step of -0.18643. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57469 0.00001 0.00003 0.00000 0.00003 2.57472 r2 2.54262 0.00000 -0.00004 0.00001 -0.00004 2.54258 r3 2.54756 0.00000 0.00004 -0.00001 0.00003 2.54759 r4 2.57130 -0.00001 -0.00003 0.00000 -0.00003 2.57127 r5 2.65508 -0.00001 -0.00004 0.00001 -0.00003 2.65505 r6 2.81222 0.00000 0.00000 0.00000 0.00000 2.81222 r7 3.67051 0.00000 0.00000 0.00000 0.00000 3.67051 r8 3.56240 0.00000 0.00000 0.00000 0.00000 3.56240 r9 3.55032 0.00000 0.00000 0.00000 0.00000 3.55032 r10 3.55840 0.00000 0.00000 0.00000 0.00000 3.55840 r11 3.67602 0.00000 0.00000 0.00000 0.00000 3.67602 r12 3.54885 0.00000 0.00000 0.00000 0.00000 3.54885 r13 3.55887 0.00000 0.00000 0.00000 0.00000 3.55887 r14 3.55706 0.00000 0.00000 0.00000 0.00000 3.55706 r15 2.82408 0.00000 0.00000 0.00000 0.00000 2.82408 r16 2.01764 0.00000 0.00000 0.00000 0.00000 2.01764 r17 2.01960 0.00000 -0.00001 0.00000 -0.00001 2.01959 r18 2.02118 0.00000 0.00001 0.00000 0.00001 2.02119 r19 2.01997 0.00000 0.00000 0.00000 0.00000 2.01997 r20 2.06509 0.00000 0.00000 0.00000 0.00000 2.06509 r21 2.05643 0.00000 0.00000 0.00000 0.00000 2.05643 r22 2.05403 0.00000 0.00000 0.00000 0.00000 2.05403 r23 2.05646 0.00000 0.00000 0.00000 0.00000 2.05646 r24 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 r25 2.05636 0.00000 0.00000 0.00000 0.00000 2.05636 r26 2.05057 0.00000 0.00000 0.00000 0.00000 2.05057 r27 2.05709 0.00000 0.00000 0.00000 0.00000 2.05709 r28 2.05338 0.00000 0.00000 0.00000 0.00000 2.05338 r29 2.05559 0.00000 0.00000 0.00000 0.00000 2.05559 r30 2.05692 0.00000 0.00000 0.00000 0.00000 2.05692 r31 2.05286 0.00000 0.00000 0.00000 0.00000 2.05286 r32 2.05462 0.00000 0.00000 0.00000 0.00000 2.05462 r33 2.05635 0.00000 0.00000 0.00000 0.00000 2.05635 r34 2.05632 0.00000 0.00000 0.00000 0.00000 2.05632 r35 2.05584 0.00000 0.00000 0.00000 0.00000 2.05584 r36 2.05764 0.00000 0.00000 0.00000 0.00000 2.05764 r37 2.05409 0.00000 0.00000 0.00000 0.00000 2.05409 r38 2.05259 0.00000 0.00000 0.00000 0.00000 2.05259 r39 2.03973 0.00000 0.00000 0.00000 -0.00001 2.03972 r40 2.03660 -0.00001 -0.00001 0.00000 -0.00001 2.03659 r41 2.03957 0.00000 0.00002 0.00000 0.00002 2.03959 a1 2.12110 0.00002 0.00000 0.00000 0.00000 2.12110 a2 2.08659 0.00006 0.00000 0.00000 0.00000 2.08659 a3 2.11931 0.00001 0.00000 0.00000 0.00000 2.11931 a4 2.10441 0.00001 0.00000 0.00000 0.00000 2.10441 a5 2.13535 0.00000 0.00001 0.00000 0.00001 2.13536 a6 1.97956 0.00000 0.00000 0.00000 0.00000 1.97956 a7 1.88654 0.00000 0.00000 0.00000 0.00000 1.88654 a8 1.87392 0.00000 0.00000 0.00000 0.00000 1.87392 a9 1.96348 0.00000 0.00000 0.00000 0.00000 1.96348 a10 1.93013 0.00000 0.00000 0.00000 0.00000 1.93013 a11 1.91033 0.00000 0.00000 0.00000 0.00000 1.91033 a12 1.85733 0.00000 0.00000 0.00000 0.00000 1.85733 a13 1.95298 0.00000 0.00000 0.00000 0.00000 1.95298 a14 2.11198 0.00006 0.00018 -0.00003 0.00015 2.11213 a15 2.07462 0.00000 -0.00001 0.00000 -0.00001 2.07461 a16 2.12437 -0.00001 -0.00002 0.00000 -0.00002 2.12435 a17 2.03454 -0.00001 -0.00003 0.00001 -0.00002 2.03452 a18 2.07819 0.00000 0.00001 0.00000 0.00001 2.07820 a19 1.87515 0.00000 0.00000 0.00000 0.00000 1.87516 a20 1.91521 0.00000 0.00000 0.00000 0.00000 1.91521 a21 1.97116 0.00000 0.00000 0.00000 0.00000 1.97116 a22 1.94818 0.00000 0.00000 0.00000 0.00000 1.94818 a23 1.91259 0.00000 0.00000 0.00000 0.00000 1.91259 a24 1.94734 0.00000 0.00000 0.00000 0.00000 1.94734 a25 1.97675 0.00000 0.00000 0.00000 0.00000 1.97675 a26 1.90480 0.00000 0.00000 0.00000 0.00000 1.90480 a27 1.96667 0.00000 0.00000 0.00000 0.00000 1.96667 a28 1.97344 0.00000 0.00000 0.00000 0.00000 1.97344 a29 1.90536 0.00000 0.00000 0.00000 0.00000 1.90536 a30 1.97213 0.00000 0.00000 0.00000 0.00000 1.97213 a31 1.95769 0.00000 0.00000 0.00000 0.00000 1.95769 a32 1.92533 0.00000 0.00000 0.00000 0.00000 1.92533 a33 1.95197 0.00000 0.00000 0.00000 0.00000 1.95197 a34 1.95882 0.00000 0.00000 0.00000 0.00000 1.95882 a35 1.89704 0.00000 0.00000 0.00000 0.00000 1.89704 a36 1.96142 0.00000 0.00000 0.00000 0.00000 1.96142 a37 1.97838 0.00000 0.00000 0.00000 0.00000 1.97838 a38 1.90447 0.00000 -0.00001 -0.00001 -0.00002 1.90445 a39 1.89950 0.00000 -0.00002 0.00000 -0.00001 1.89948 a40 1.90422 0.00000 0.00003 0.00001 0.00003 1.90426 d1 -0.00067 -0.00001 0.00001 0.00000 0.00001 -0.00066 d2 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 d3 0.00137 0.00000 0.00000 0.00000 -0.00001 0.00137 d4 3.14378 0.00000 -0.00001 -0.00001 -0.00002 3.14376 d6 5.72626 0.00000 -0.00001 -0.00001 -0.00002 5.72623 d7 3.67785 0.00000 -0.00001 -0.00001 -0.00002 3.67783 d8 1.55228 0.00000 -0.00001 -0.00001 -0.00002 1.55226 d10 3.14837 0.00000 -0.00001 0.00001 0.00000 3.14836 d11 1.07830 0.00000 -0.00001 0.00001 0.00000 1.07830 d12 5.28833 0.00000 -0.00001 0.00001 0.00000 5.28833 d13 3.14575 0.00001 -0.00023 -0.00017 -0.00041 3.14534 d14 3.14240 0.00000 -0.00002 -0.00001 -0.00003 3.14237 d15 3.14393 0.00000 0.00000 0.00001 0.00001 3.14394 d16 3.14204 0.00000 0.00000 0.00000 0.00000 3.14204 d17 3.14091 0.00000 0.00002 0.00001 0.00003 3.14094 d18 3.24834 0.00000 0.00000 0.00000 0.00000 3.24834 d19 3.26680 0.00000 -0.00001 0.00000 -0.00001 3.26679 d20 1.18160 0.00000 -0.00001 0.00000 -0.00001 1.18159 d21 5.33766 0.00000 -0.00001 0.00000 -0.00001 5.33765 d22 3.05262 0.00000 -0.00001 -0.00001 -0.00003 3.05260 d23 0.98598 0.00000 -0.00001 -0.00001 -0.00003 0.98595 d24 5.14152 0.00000 -0.00001 -0.00001 -0.00003 5.14149 d25 3.12875 0.00000 0.00001 -0.00001 0.00000 3.12875 d26 1.05607 0.00000 0.00001 -0.00001 0.00000 1.05607 d27 5.19965 0.00000 0.00001 -0.00001 0.00000 5.19965 d28 3.25201 0.00000 0.00001 0.00000 0.00001 3.25202 d29 1.17351 0.00000 0.00001 0.00000 0.00001 1.17352 d30 5.32187 0.00000 0.00001 0.00000 0.00001 5.32189 d31 3.10940 0.00000 0.00000 0.00001 0.00001 3.10941 d32 1.02999 0.00000 0.00000 0.00001 0.00001 1.03000 d33 5.19308 0.00000 0.00000 0.00001 0.00001 5.19309 d34 3.21255 0.00000 0.00001 0.00000 0.00000 3.21256 d35 1.15415 0.00000 0.00000 0.00000 0.00000 1.15415 d36 5.28518 0.00000 0.00001 0.00000 0.00000 5.28518 d37 2.05183 -0.00001 0.00368 0.00155 0.00523 2.05706 d38 6.24755 0.00000 0.00381 0.00160 0.00541 6.25296 d39 4.16181 0.00001 0.00376 0.00154 0.00530 4.16711 d5 5.23143 0.00000 0.00000 -0.00001 0.00000 5.23142 d9 1.30900 -0.00015 0.00000 0.00000 0.00000 1.30900 Item Value Threshold Converged? Maximum Force 0.000064 0.002500 YES RMS Force 0.000008 0.001667 YES Maximum Displacement 0.005407 0.010000 YES RMS Displacement 0.000841 0.006667 YES Predicted change in Energy=-1.114827D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! r1 1.3625 -DE/DX = 0.0 ! ! r2 1.3455 -DE/DX = 0.0 ! ! r3 1.3481 -DE/DX = 0.0 ! ! r4 1.3607 -DE/DX = 0.0 ! ! r5 1.405 -DE/DX = 0.0 ! ! r6 1.4882 -DE/DX = 0.0 ! ! r7 1.9424 -DE/DX = 0.0 ! ! r8 1.8851 -DE/DX = 0.0 ! ! r9 1.8787 -DE/DX = 0.0 ! ! r10 1.883 -DE/DX = 0.0 ! ! r11 1.9453 -DE/DX = 0.0 ! ! r12 1.878 -DE/DX = 0.0 ! ! r13 1.8833 -DE/DX = 0.0 ! ! r14 1.8823 -DE/DX = 0.0 ! ! r15 1.4944 -DE/DX = 0.0 ! ! r16 1.0677 -DE/DX = 0.0 ! ! r17 1.0687 -DE/DX = 0.0 ! ! r18 1.0696 -DE/DX = 0.0 ! ! r19 1.0689 -DE/DX = 0.0 ! ! r20 1.0928 -DE/DX = 0.0 ! ! r21 1.0882 -DE/DX = 0.0 ! ! r22 1.0869 -DE/DX = 0.0 ! ! r23 1.0882 -DE/DX = 0.0 ! ! r24 1.0885 -DE/DX = 0.0 ! ! r25 1.0882 -DE/DX = 0.0 ! ! r26 1.0851 -DE/DX = 0.0 ! ! r27 1.0886 -DE/DX = 0.0 ! ! r28 1.0866 -DE/DX = 0.0 ! ! r29 1.0878 -DE/DX = 0.0 ! ! r30 1.0885 -DE/DX = 0.0 ! ! r31 1.0863 -DE/DX = 0.0 ! ! r32 1.0873 -DE/DX = 0.0 ! ! r33 1.0882 -DE/DX = 0.0 ! ! r34 1.0882 -DE/DX = 0.0 ! ! r35 1.0879 -DE/DX = 0.0 ! ! r36 1.0889 -DE/DX = 0.0 ! ! r37 1.087 -DE/DX = 0.0 ! ! r38 1.0862 -DE/DX = 0.0 ! ! r39 1.0794 -DE/DX = 0.0 ! ! r40 1.0777 -DE/DX = 0.0 ! ! r41 1.0793 -DE/DX = 0.0 ! ! a1 121.5302 -DE/DX = 0.0 ! ! a2 119.5527 -DE/DX = 0.0001 ! ! a3 121.4274 -DE/DX = 0.0 ! ! a4 120.5735 -DE/DX = 0.0 ! ! a5 122.3465 -DE/DX = 0.0 ! ! a6 113.4207 -DE/DX = 0.0 ! ! a7 108.0907 -DE/DX = 0.0 ! ! a8 107.3675 -DE/DX = 0.0 ! ! a9 112.4992 -DE/DX = 0.0 ! ! a10 110.5885 -DE/DX = 0.0 ! ! a11 109.454 -DE/DX = 0.0 ! ! a12 106.4174 -DE/DX = 0.0 ! ! a13 111.8973 -DE/DX = 0.0 ! ! a14 121.0075 -DE/DX = 0.0001 ! ! a15 118.8671 -DE/DX = 0.0 ! ! a16 121.7173 -DE/DX = 0.0 ! ! a17 116.5706 -DE/DX = 0.0 ! ! a18 119.0713 -DE/DX = 0.0 ! ! a19 107.4384 -DE/DX = 0.0 ! ! a20 109.7333 -DE/DX = 0.0 ! ! a21 112.9393 -DE/DX = 0.0 ! ! a22 111.6227 -DE/DX = 0.0 ! ! a23 109.5833 -DE/DX = 0.0 ! ! a24 111.5742 -DE/DX = 0.0 ! ! a25 113.2597 -DE/DX = 0.0 ! ! a26 109.1372 -DE/DX = 0.0 ! ! a27 112.6819 -DE/DX = 0.0 ! ! a28 113.07 -DE/DX = 0.0 ! ! a29 109.1692 -DE/DX = 0.0 ! ! a30 112.9949 -DE/DX = 0.0 ! ! a31 112.1671 -DE/DX = 0.0 ! ! a32 110.313 -DE/DX = 0.0 ! ! a33 111.8395 -DE/DX = 0.0 ! ! a34 112.2321 -DE/DX = 0.0 ! ! a35 108.6925 -DE/DX = 0.0 ! ! a36 112.3813 -DE/DX = 0.0 ! ! a37 113.3526 -DE/DX = 0.0 ! ! a38 109.118 -DE/DX = 0.0 ! ! a39 108.8333 -DE/DX = 0.0 ! ! a40 109.104 -DE/DX = 0.0 ! ! d1 -0.0383 -DE/DX = 0.0 ! ! d2 0.0007 -DE/DX = 0.0 ! ! d3 0.0786 -DE/DX = 0.0 ! ! d4 180.1253 -DE/DX = 0.0 ! ! d6 328.0903 -DE/DX = 0.0 ! ! d7 210.7252 -DE/DX = 0.0 ! ! d8 88.939 -DE/DX = 0.0 ! ! d10 180.3881 -DE/DX = 0.0 ! ! d11 61.7821 -DE/DX = 0.0 ! ! d12 302.9992 -DE/DX = 0.0 ! ! d13 180.238 -DE/DX = 0.0 ! ! d14 180.0463 -DE/DX = 0.0 ! ! d15 180.1338 -DE/DX = 0.0 ! ! d16 180.0256 -DE/DX = 0.0 ! ! d17 179.9608 -DE/DX = 0.0 ! ! d18 186.116 -DE/DX = 0.0 ! ! d19 187.174 -DE/DX = 0.0 ! ! d20 67.7006 -DE/DX = 0.0 ! ! d21 305.8253 -DE/DX = 0.0 ! ! d22 174.9024 -DE/DX = 0.0 ! ! d23 56.4924 -DE/DX = 0.0 ! ! d24 294.5872 -DE/DX = 0.0 ! ! d25 179.2641 -DE/DX = 0.0 ! ! d26 60.5084 -DE/DX = 0.0 ! ! d27 297.9178 -DE/DX = 0.0 ! ! d28 186.3262 -DE/DX = 0.0 ! ! d29 67.237 -DE/DX = 0.0 ! ! d30 304.9209 -DE/DX = 0.0 ! ! d31 178.1558 -DE/DX = 0.0 ! ! d32 59.0143 -DE/DX = 0.0 ! ! d33 297.5417 -DE/DX = 0.0 ! ! d34 184.0658 -DE/DX = 0.0 ! ! d35 66.1281 -DE/DX = 0.0 ! ! d36 302.8185 -DE/DX = 0.0 ! ! d37 117.5611 -DE/DX = 0.0 ! ! d38 357.9584 -DE/DX = 0.0 ! ! d39 238.4541 -DE/DX = 0.0 ! ! d5 299.7387 -DE/DX = 0.0 ! ! d9 75.0 -DE/DX = -0.0001 ! ------------------------------------------------------------------------ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.362467( 1) 3 3 N 2 1.345495( 2) 1 121.530( 42) 4 4 C 3 1.348109( 3) 2 119.553( 43) 1 -0.038( 82) 0 5 5 C 4 1.360674( 4) 3 121.427( 44) 2 0.001( 83) 0 6 6 C 1 1.405009( 5) 2 120.574( 45) 3 0.079( 84) 0 7 7 C 6 1.488162( 6) 1 122.346( 46) 2 180.125( 85) 0 8 8 Si 7 1.942350( 7) 6 113.421( 47) 1 299.739( 86) 0 9 9 C 8 1.885141( 8) 7 108.091( 48) 6 328.090( 87) 0 10 10 C 8 1.878749( 9) 7 107.367( 49) 6 210.725( 88) 0 11 11 C 8 1.883024( 10) 7 112.499( 50) 6 88.939( 89) 0 12 12 Si 7 1.945266( 11) 6 110.589( 51) 1 90.000( 90) 0 13 13 C 12 1.877972( 12) 7 109.454( 52) 6 180.388( 91) 0 14 14 C 12 1.883271( 13) 7 106.417( 53) 6 61.782( 92) 0 15 15 C 12 1.882315( 14) 7 111.897( 54) 6 302.999( 93) 0 16 16 C 3 1.494440( 15) 2 121.007( 55) 1 180.238( 94) 0 17 17 H 1 1.067688( 16) 2 118.867( 56) 3 180.046( 95) 0 18 18 H 2 1.068725( 17) 1 121.717( 57) 6 180.134( 96) 0 19 19 H 4 1.069565( 18) 3 116.571( 58) 2 180.026( 97) 0 20 20 H 5 1.068922( 19) 4 119.071( 59) 3 179.961( 98) 0 21 21 H 7 1.092797( 20) 6 107.438( 60) 1 186.116( 99) 0 22 22 H 9 1.088215( 21) 8 109.733( 61) 7 187.174(100) 0 23 23 H 9 1.086946( 22) 8 112.939( 62) 7 67.701(101) 0 24 24 H 9 1.088232( 23) 8 111.623( 63) 7 305.825(102) 0 25 25 H 10 1.088514( 24) 8 109.583( 64) 7 174.902(103) 0 26 26 H 10 1.088181( 25) 8 111.574( 65) 7 56.492(104) 0 27 27 H 10 1.085116( 26) 8 113.260( 66) 7 294.587(105) 0 28 28 H 11 1.088563( 27) 8 109.137( 67) 7 179.264(106) 0 29 29 H 11 1.086602( 28) 8 112.682( 68) 7 60.508(107) 0 30 30 H 11 1.087771( 29) 8 113.070( 69) 7 297.918(108) 0 31 31 H 13 1.088476( 30) 12 109.169( 70) 7 186.326(109) 0 32 32 H 13 1.086325( 31) 12 112.995( 71) 7 67.237(110) 0 33 33 H 13 1.087259( 32) 12 112.167( 72) 7 304.921(111) 0 34 34 H 14 1.088172( 33) 12 110.313( 73) 7 178.156(112) 0 35 35 H 14 1.088156( 34) 12 111.840( 74) 7 59.014(113) 0 36 36 H 14 1.087903( 35) 12 112.232( 75) 7 297.542(114) 0 37 37 H 15 1.088857( 36) 12 108.693( 76) 7 184.066(115) 0 38 38 H 15 1.086977( 37) 12 112.381( 77) 7 66.128(116) 0 39 39 H 15 1.086185( 38) 12 113.353( 78) 7 302.819(117) 0 40 40 H 16 1.079379( 39) 3 109.118( 79) 2 117.561(118) 0 41 41 H 16 1.077724( 40) 3 108.833( 80) 2 357.958(119) 0 42 42 H 16 1.079295( 41) 3 109.104( 81) 2 238.454(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.362467 3 7 0 1.146853 0.000000 2.066091 4 6 0 2.326880 -0.000784 1.414222 5 6 0 2.386477 -0.001566 0.054854 6 6 0 1.209679 -0.001660 -0.714649 7 6 0 1.255726 0.001027 -2.202096 8 14 0 0.392082 -1.542909 -3.004035 9 6 0 0.608408 -3.006905 -1.836270 10 6 0 1.285542 -1.911384 -4.615139 11 6 0 -1.443047 -1.260181 -3.317312 12 14 0 1.281417 1.823275 -2.882399 13 6 0 1.327431 1.789528 -4.759503 14 6 0 2.855481 2.616763 -2.219519 15 6 0 -0.200091 2.817485 -2.282571 16 6 0 1.133225 -0.005320 3.560459 17 1 0 -0.935019 0.000756 -0.515458 18 1 0 -0.909114 -0.000876 1.924326 19 1 0 3.208206 -0.001175 2.020221 20 1 0 3.342583 -0.001533 -0.423114 21 1 0 2.301721 -0.112093 -2.497567 22 1 0 0.246502 -3.914953 -2.314481 23 1 0 0.056799 -2.892456 -0.906711 24 1 0 1.655173 -3.170183 -1.587529 25 1 0 0.888574 -2.826182 -5.051515 26 1 0 2.350213 -2.069543 -4.455141 27 1 0 1.173730 -1.126744 -5.356297 28 1 0 -1.867864 -2.150588 -3.777394 29 1 0 -1.629630 -0.431746 -3.995240 30 1 0 -2.008004 -1.078228 -2.405740 31 1 0 1.454910 2.804233 -5.132197 32 1 0 0.413931 1.399576 -5.199455 33 1 0 2.159736 1.201807 -5.138957 34 1 0 2.950407 3.635214 -2.590820 35 1 0 3.745387 2.075988 -2.535291 36 1 0 2.863691 2.669682 -1.132935 37 1 0 -0.172720 3.800723 -2.749585 38 1 0 -0.181638 2.980280 -1.208013 39 1 0 -1.154094 2.369171 -2.544663 40 1 0 1.603822 -0.909673 3.915061 41 1 0 0.110641 0.027598 3.899173 42 1 0 1.661660 0.863699 3.921624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362467 0.000000 3 N 2.363050 1.345495 0.000000 4 C 2.722939 2.327456 1.348109 0.000000 5 C 2.387108 2.721236 2.362571 1.360674 0.000000 6 C 1.405009 2.403692 2.781450 2.404211 1.406054 7 C 2.534970 3.779280 4.269575 3.771622 2.524367 8 Si 3.399783 4.647649 5.353170 5.063851 3.963604 9 C 3.575406 4.432106 4.955787 4.749275 3.971139 10 C 5.158053 6.406074 6.950644 6.409990 5.164136 11 C 3.830796 5.056756 6.105462 6.179470 5.255556 12 Si 3.643430 4.794293 5.275414 4.783423 3.630242 13 C 5.255222 6.514830 7.058595 6.505306 5.244772 14 C 4.464021 5.275590 5.304085 4.509440 3.499769 15 C 3.631582 4.611351 5.353815 5.290983 4.483407 16 C 3.736455 2.472933 1.494440 2.455844 3.722892 17 H 1.067688 2.097823 3.316411 3.789941 3.370103 18 H 2.128267 1.068725 2.060848 3.275952 3.788910 19 H 3.791290 3.274939 2.061864 1.069565 2.130236 20 H 3.369257 3.789613 3.319243 2.099394 1.068922 21 H 3.398282 4.495592 4.708849 3.913453 2.556219 22 H 4.554607 5.376576 5.943644 5.792402 5.050529 23 H 3.031774 3.676778 4.288598 4.347616 3.835265 24 H 3.912788 4.635961 4.863887 4.416649 3.643126 25 H 5.856165 7.065128 7.662528 7.201205 6.024714 26 H 5.445621 6.606896 6.946765 6.223321 4.961643 27 H 5.597956 6.912958 7.507471 6.959704 5.658387 28 H 4.731030 5.876403 6.918082 7.012162 6.115868 29 H 4.336363 5.616683 6.680943 6.715801 5.719916 30 H 3.313947 4.403867 5.577900 5.877433 5.150261 31 H 6.026602 7.222268 7.731363 7.175239 5.970413 32 H 5.400415 6.722274 7.435331 7.025746 5.784626 33 H 5.702428 6.955381 7.374483 6.664707 5.336215 34 H 5.350891 6.127656 6.176926 5.445148 4.532525 35 H 4.976480 5.790524 5.677572 4.682285 3.587718 36 H 4.075717 4.642732 4.506495 3.729284 2.962117 37 H 4.694204 5.602170 6.275150 6.167394 5.373245 38 H 3.220925 3.939852 4.622414 4.696331 4.132971 39 H 3.663361 4.712809 5.671541 5.779848 4.991345 40 H 4.327523 3.148887 2.110691 2.757370 4.042080 41 H 3.900840 2.539268 2.105870 3.329790 4.467557 42 H 4.345829 3.171179 2.110452 2.734394 4.028145 6 7 8 9 10 6 C 0.000000 7 C 1.488162 0.000000 8 Si 2.878403 1.942350 0.000000 9 C 3.263596 3.098468 1.885141 0.000000 10 C 4.343572 3.079120 1.878749 3.062807 0.000000 11 C 3.923607 3.180837 1.883024 3.074573 3.090892 12 Si 2.834550 1.945266 3.483806 4.987782 4.117048 13 C 4.425276 3.121572 3.880938 5.662866 3.703963 14 C 3.439395 3.066202 4.897618 6.068102 5.357967 15 C 3.520427 3.171485 4.459172 5.897150 5.478154 16 C 4.275793 5.763861 6.782777 6.197551 8.396230 17 H 2.153929 2.764799 3.215139 3.629427 5.039301 18 H 3.384298 4.659817 5.325385 5.047888 7.157594 19 H 3.387273 4.651896 5.962436 5.537679 7.167533 20 H 2.152736 2.742217 4.212179 4.301742 5.044999 21 H 2.093692 1.092797 2.439357 3.418268 2.958746 22 H 4.336016 4.045499 2.474525 1.088215 3.222875 23 H 3.118128 3.389349 2.516438 1.086946 4.027995 24 H 3.316614 3.254815 2.499982 1.088232 3.299640 25 H 5.185503 4.030769 2.466874 3.232484 1.088514 26 H 4.423600 3.249826 2.493457 3.281923 1.088181 27 H 4.776192 3.350758 2.513425 4.030532 1.085116 28 H 4.844540 4.107046 2.464694 3.260853 3.271545 29 H 4.359923 3.424607 2.510875 4.037500 3.327436 30 H 3.791078 3.443573 2.516803 3.299955 4.052534 31 H 5.239075 4.059943 4.955434 6.734169 4.746902 32 H 4.765518 3.413022 3.671316 5.546702 3.473267 33 H 4.682461 3.299131 3.900764 5.570244 3.275753 34 H 4.447135 4.028693 5.790400 7.083224 6.134688 35 H 3.749823 3.258051 4.955884 6.013740 5.125987 36 H 3.169666 3.293991 5.230276 6.148546 5.966780 37 H 4.528809 4.096083 5.379419 6.912894 6.183444 38 H 3.327332 3.454007 4.900418 6.071678 6.139177 39 H 3.815392 3.395982 4.231555 5.701792 5.344328 40 H 4.734348 6.194365 7.052886 6.202181 8.594710 41 H 4.743005 6.207851 7.085195 6.507787 8.810990 42 H 4.737949 6.197494 7.440991 7.017426 8.984368 11 12 13 14 15 11 C 0.000000 12 Si 4.137578 0.000000 13 C 4.365339 1.877972 0.000000 14 C 5.891789 1.883271 3.077462 0.000000 15 C 4.386683 1.882315 3.086294 3.062806 0.000000 16 C 7.450879 6.698965 8.513576 6.576446 6.624723 17 H 3.114232 3.719754 5.131307 4.910724 3.405403 18 H 5.417168 5.588430 7.271950 6.180264 5.113106 19 H 7.190863 5.574658 7.260068 4.995339 6.170522 20 H 5.732611 3.691397 5.106174 3.212447 4.894383 21 H 4.001671 2.221433 3.111552 2.798324 3.858460 22 H 3.302736 5.858399 6.299814 7.034138 6.747310 23 H 3.274883 5.257485 6.195118 6.317244 5.878980 24 H 4.029792 5.172138 5.896403 5.943812 6.306921 25 H 3.300950 5.145565 4.645712 6.443180 6.379907 26 H 4.042096 4.332421 4.003891 5.216777 5.925128 27 H 3.320059 3.851543 2.980676 5.165414 5.185761 28 H 1.088563 5.148842 5.167104 6.889455 5.449561 29 H 1.086602 3.846782 3.776555 5.706383 3.941360 30 H 1.087771 4.412053 4.988923 6.110738 4.296545 31 H 5.311443 2.460482 1.088476 3.237350 3.295386 32 H 3.750351 2.510140 1.086325 4.040139 3.300863 33 H 4.728617 2.499945 1.087259 3.318023 4.042047 34 H 6.617788 2.480659 3.277773 1.088172 3.269455 35 H 6.217832 2.501100 3.297831 1.088156 4.022497 36 H 6.226019 2.506117 4.035686 1.087903 3.275709 37 H 5.248694 2.458140 3.214829 3.294348 1.088857 38 H 4.901205 2.506543 4.038349 3.221704 1.086977 39 H 3.721919 2.518686 3.376310 4.030348 1.086185 40 H 7.855794 7.333377 9.089013 7.185783 7.453620 41 H 7.493329 7.112305 8.919510 7.188624 6.789255 42 H 8.157958 6.881867 8.736753 6.497083 6.765755 16 17 18 19 20 16 C 0.000000 17 H 4.570642 0.000000 18 H 2.616887 2.439922 0.000000 19 H 2.584163 4.857569 4.118436 0.000000 20 H 4.555232 4.278599 4.856686 2.447027 0.000000 21 H 6.170613 3.797101 5.465800 4.609167 2.323569 22 H 7.112414 4.468250 5.884126 6.548205 5.336464 23 H 5.426773 3.083416 4.160408 5.182451 4.403144 24 H 6.065524 4.232409 5.380818 5.046819 3.774064 25 H 9.065496 5.647378 7.737984 7.960578 5.951714 26 H 8.366118 5.531726 7.456554 6.851613 4.638825 27 H 8.987090 5.399242 7.655932 7.734275 5.505118 28 H 8.212965 4.017301 6.168474 7.999925 6.558841 29 H 8.056289 3.574693 5.978801 7.731482 6.137432 30 H 6.827444 2.426659 4.595403 6.925173 5.806794 31 H 9.141080 5.906398 7.953098 7.880447 5.797508 32 H 8.900967 5.071114 7.379700 7.867260 5.775252 33 H 8.842552 5.691817 7.794502 7.334868 5.008626 34 H 7.375221 5.710775 6.964452 5.878051 4.251904 35 H 6.950784 5.503864 6.772439 5.035460 2.989922 36 H 5.672574 4.683443 5.541911 4.146632 2.805098 37 H 7.483857 4.473497 6.069586 6.973961 5.676881 38 H 5.777629 3.150362 4.384981 5.549920 4.682672 39 H 6.938483 3.126509 5.064484 6.744358 5.508295 40 H 1.079379 5.186915 3.332234 2.643830 4.761069 41 H 1.077724 4.536859 2.222775 3.623010 5.397079 42 H 1.079295 5.212975 3.368318 2.599066 4.738236 21 22 23 24 25 21 H 0.000000 22 H 4.326568 0.000000 23 H 3.911638 1.750229 0.000000 24 H 3.255474 1.751426 1.759388 0.000000 25 H 3.985713 3.014803 4.227959 3.564437 0.000000 26 H 2.768764 3.523289 4.304450 3.149236 1.750587 27 H 3.236390 4.229245 4.915698 4.314052 1.749941 28 H 4.814442 3.118276 3.534899 4.271636 3.110910 29 H 4.219090 4.298553 4.293966 4.907753 3.631857 30 H 4.417643 3.624656 3.130802 4.297046 4.294837 31 H 4.020364 7.385611 7.229226 6.949707 5.659401 32 H 3.626167 6.049407 6.080849 5.955618 4.254903 33 H 2.953546 6.149745 6.252778 5.655221 4.224712 34 H 3.804182 8.024494 7.336189 6.999833 7.214971 35 H 2.621697 6.941349 6.398702 5.726217 6.206773 36 H 3.149016 7.183533 6.234356 5.980903 7.032842 37 H 4.636431 7.739297 6.946042 7.299664 7.095145 38 H 4.170467 6.996558 5.885292 6.430094 7.045059 39 H 4.254591 6.442428 5.642151 6.284309 6.119517 40 H 6.499616 7.048491 5.438217 5.949037 9.196960 41 H 6.763034 7.360141 5.623713 6.535693 9.426774 42 H 6.524405 7.982931 6.324326 6.828105 9.732939 26 27 28 29 30 26 H 0.000000 27 H 1.756435 0.000000 28 H 4.272948 3.576659 0.000000 29 H 4.328168 3.192856 1.748894 0.000000 30 H 4.916991 4.339536 1.746719 1.757161 0.000000 31 H 5.001366 3.947388 6.117727 4.612876 5.873572 32 H 4.042026 2.642762 4.453371 2.996667 4.450856 33 H 3.347479 2.538030 5.414238 4.282041 5.480793 34 H 6.031598 5.786250 7.622283 6.284051 6.843729 35 H 4.776794 4.982870 7.135500 6.108272 6.562574 36 H 5.810418 5.924998 7.253673 6.164542 6.276964 37 H 6.613178 5.734789 6.272799 4.646293 5.224047 38 H 6.515736 5.992740 5.980877 4.637590 4.608867 39 H 5.969277 5.054254 4.738916 3.189898 3.554297 40 H 8.483082 9.283867 8.530319 8.559001 7.281911 41 H 8.899902 9.387566 8.221232 8.096993 6.742659 42 H 8.902146 9.501567 8.989902 8.671073 7.567897 31 32 33 34 35 31 H 0.000000 32 H 1.749635 0.000000 33 H 1.750599 1.758012 0.000000 34 H 3.063599 4.270452 3.611043 0.000000 35 H 3.538439 4.319017 3.171366 1.751075 0.000000 36 H 4.242271 4.914374 4.324167 1.750772 1.759677 37 H 3.052705 3.480162 4.231290 3.131536 4.286280 38 H 4.255409 4.334159 4.908902 3.485800 4.242751 39 H 3.700204 3.232141 4.367444 4.295570 4.908254 40 H 9.781010 9.477493 9.313573 8.049583 7.423444 41 H 9.543711 9.206483 9.341593 7.949791 7.668742 42 H 9.261755 9.221609 9.080558 7.194032 6.892265 36 37 38 39 40 36 H 0.000000 37 H 3.621133 0.000000 38 H 3.062048 1.746325 0.000000 39 H 4.269178 1.747692 1.762316 0.000000 40 H 6.315166 8.352332 6.675739 7.751449 0.000000 41 H 6.315220 7.650017 5.906531 6.971767 1.763043 42 H 5.500456 7.516389 5.847294 7.211643 1.774327 41 42 41 H 0.000000 42 H 1.762166 0.000000 Interatomic angles: C1-C2-N3=121.5302 C2-N3-C4=119.5527 N3-C4-C5=121.4274 C2-C1-C6=120.5735 C1-C6-C7=122.3465 C6-C7-Si8=113.4207 C7-Si8-C9=108.0907 C7-Si8-C10=107.3675 C9-Si8-C10=108.9247 C7-Si8-C11=112.4992 C9-Si8-C11=109.3596 C10-Si8-C11=110.5023 C6-C7-Si12=110.5885 Si8-C7-Si12=127.3076 C7-Si12-C13=109.454 C7-Si12-C14=106.4174 C13-Si12-C14=109.8106 C7-Si12-C15=111.8973 C13-Si12-C15=110.3219 C14-Si12-C15=108.8526 C2-N3-C16=121.0075 C4-N3-C16=119.4392 C2-C1-H17=118.8671 C6-C1-H17=120.5594 C1-C2-H18=121.7173 N3-C2-H18=116.7525 N3-C4-H19=116.5706 C5-C4-H19=122.002 C4-C5-H20=119.0713 C6-C7-H21=107.4384 Si8-C7-H21=103.3961 Si12-C7-H21= 89.4138 Si8-C9-H22=109.7333 Si8-C9-H23=112.9393 H22-C9-H23=107.1517 Si8-C9-H24=111.6227 H22-C9-H24=107.1661 H23-C9-H24=107.967 Si8-C10-H25=109.5833 Si8-C10-H26=111.5742 H25-C10-H26=107.074 Si8-C10-H27=113.2597 H25-C10-H27=107.2354 H26-C10-H27=107.8386 Si8-C11-H28=109.1372 Si8-C11-H29=112.6819 H28-C11-H29=107.033 Si8-C11-H30=113.07 H28-C11-H30=106.7576 H29-C11-H30=107.8259 Si12-C13-H31=109.1692 Si12-C13-H32=112.9949 H31-C13-H32=107.1247 Si12-C13-H33=112.1671 H31-C13-H33=107.1435 H32-C13-H33=107.9593 Si12-C14-H34=110.313 Si12-C14-H35=111.8395 H34-C14-H35=107.1434 Si12-C14-H36=112.2321 H34-C14-H36=107.1346 H35-C14-H36=107.9291 Si12-C15-H37=108.6925 Si12-C15-H38=112.3813 H37-C15-H38=106.7583 Si12-C15-H39=113.3526 H37-C15-H39=106.9353 H38-C15-H39=108.3768 N3-C16-H40=109.118 N3-C16-H41=108.8333 H40-C16-H41=109.6347 N3-C16-H42=109.104 H40-C16-H42=110.5614 H41-C16-H42=109.5603 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.414461 -0.393460 0.982646 2 6 0 2.772910 -0.413173 1.085328 3 7 0 3.561912 -0.082550 0.046810 4 6 0 3.001955 0.276795 -1.125674 5 6 0 1.651147 0.313428 -1.285077 6 6 0 0.794178 -0.025231 -0.223051 7 6 0 -0.685395 0.012540 -0.378179 8 14 0 -1.537511 -1.706522 -0.075775 9 6 0 -0.344068 -3.056836 -0.629040 10 6 0 -3.072555 -1.769496 -1.157150 11 6 0 -1.992240 -1.977400 1.731329 12 14 0 -1.377448 1.769748 0.088020 13 6 0 -3.245218 1.778363 -0.107280 14 6 0 -0.603337 2.985469 -1.124203 15 6 0 -0.900936 2.270007 1.838959 16 6 0 5.050880 -0.113301 0.170821 17 1 0 0.829217 -0.663135 1.833953 18 1 0 3.263795 -0.692295 1.992685 19 1 0 3.673376 0.529553 -1.918944 20 1 0 1.247496 0.604496 -2.231089 21 1 0 -0.899257 0.219650 -1.429641 22 1 0 -0.840634 -4.024391 -0.590673 23 1 0 0.539700 -3.124938 0.000061 24 1 0 -0.014831 -2.905258 -1.655138 25 1 0 -3.530025 -2.754519 -1.084266 26 1 0 -2.830478 -1.606425 -2.205456 27 1 0 -3.826821 -1.042890 -0.873243 28 1 0 -2.475680 -2.947070 1.836186 29 1 0 -2.689541 -1.232116 2.104192 30 1 0 -1.128007 -1.984761 2.391853 31 1 0 -3.615843 2.790394 0.045066 32 1 0 -3.750167 1.140975 0.613043 33 1 0 -3.555016 1.470078 -1.102828 34 1 0 -0.975088 3.991383 -0.939656 35 1 0 -0.845654 2.738200 -2.155815 36 1 0 0.480213 3.022710 -1.034390 37 1 0 -1.372966 3.223611 2.070118 38 1 0 0.170456 2.415366 1.950794 39 1 0 -1.231136 1.562291 2.593879 40 1 0 5.448122 -0.841988 -0.519305 41 1 0 5.310334 -0.390650 1.179409 42 1 0 5.443781 0.868172 -0.046474 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5329049 0.3097997 0.2414137 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1420.3616040859 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.67372310 A.U. after 16 cycles Convg = 0.5667D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000523940 0.000854629 -0.001787989 2 6 0.000122779 -0.000126401 0.000378156 3 7 -0.000116734 -0.000051114 -0.000272932 4 6 0.000020210 0.000263862 0.000259960 5 6 -0.000022522 -0.000473418 0.000848884 6 6 0.000710434 0.000937605 0.000270003 7 6 0.011175766 0.003610086 -0.001504014 8 14 -0.002611591 0.006512835 -0.002798700 9 6 0.000739439 0.000857820 0.000707615 10 6 0.000301670 -0.000439317 0.000211930 11 6 0.000285602 -0.000533842 0.000506153 12 14 -0.017173011 0.003416097 -0.001472627 13 6 0.001814732 -0.000638115 0.000382893 14 6 0.000311245 -0.001959213 0.001111134 15 6 0.001653016 0.001592550 -0.000789788 16 6 0.000003010 -0.000036894 0.000065485 17 1 -0.000312952 0.000592258 -0.000684485 18 1 0.000011569 0.000111714 -0.000029957 19 1 -0.000000429 -0.000093003 0.000032028 20 1 -0.000178207 -0.000431257 0.000233461 21 1 0.004483531 -0.014019761 0.004697674 22 1 -0.000073797 0.000287080 -0.000260723 23 1 0.000001271 -0.000098885 -0.000016109 24 1 -0.000011449 -0.000145941 0.000087699 25 1 0.000076602 0.000029222 -0.000039143 26 1 0.000107471 -0.000117887 -0.000144285 27 1 -0.000455182 0.000300550 0.000052202 28 1 -0.000436332 -0.000003987 -0.000048224 29 1 0.000615792 0.000927730 -0.000087225 30 1 -0.000058986 0.000185886 0.000067042 31 1 0.000080832 0.000035912 0.000060019 32 1 -0.000546222 -0.000502729 0.000723946 33 1 0.000002520 0.000213214 -0.000509589 34 1 -0.000637833 -0.000449547 -0.000327796 35 1 0.000725996 0.000480336 -0.000188991 36 1 0.000028547 0.000629964 -0.000396502 37 1 -0.000731452 0.000496564 0.000318453 38 1 -0.000332459 -0.000774380 0.000603756 39 1 -0.000102324 -0.001441170 -0.000229363 40 1 0.000000406 -0.000006130 -0.000005960 41 1 0.000009900 0.000002778 -0.000011199 42 1 -0.000004798 0.000004300 -0.000012890 ------------------------------------------------------------------- Cartesian Forces: Max 0.017173011 RMS 0.002488375 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.001485( 1) 3 N 2 0.000348( 2) 1 0.005586( 42) 4 C 3 -0.000823( 3) 2 0.002762( 43) 1 -0.004393( 82) 0 5 C 4 -0.001090( 4) 3 -0.000132( 44) 2 -0.001950( 83) 0 6 C 1 -0.000550( 5) 2 0.006928( 45) 3 -0.005495( 84) 0 7 C 6 -0.000744( 6) 1 -0.009125( 46) 2 -0.003137( 85) 0 8 Si 7 -0.004766( 7) 6 0.012235( 47) 1 0.020171( 86) 0 9 C 8 -0.000303( 8) 7 -0.003129( 48) 6 -0.000315( 87) 0 10 C 8 -0.000010( 9) 7 0.000368( 49) 6 -0.000544( 88) 0 11 C 8 -0.000382( 10) 7 -0.004589( 50) 6 0.000586( 89) 0 12 Si 7 0.001083( 11) 6 0.000373( 51) 1 -0.053666( 90) 0 13 C 12 -0.000608( 12) 7 -0.003268( 52) 6 -0.002544( 91) 0 14 C 12 -0.000120( 13) 7 -0.001396( 53) 6 0.001009( 92) 0 15 C 12 -0.000481( 14) 7 -0.003854( 54) 6 -0.001304( 93) 0 16 C 3 0.000035( 15) 2 0.000025( 55) 1 0.000077( 94) 0 17 H 1 0.000605( 16) 2 0.000904( 56) 3 0.001046( 95) 0 18 H 2 -0.000026( 17) 1 -0.000039( 57) 6 -0.000192( 96) 0 19 H 4 0.000018( 18) 3 -0.000054( 58) 2 0.000168( 97) 0 20 H 5 -0.000264( 19) 4 -0.000260( 59) 3 0.000762( 98) 0 21 H 7 0.004473( 20) 6 -0.012819( 60) 1 0.026446( 99) 0 22 H 9 -0.000100( 21) 8 -0.000784( 61) 7 -0.000032( 100) 0 23 H 9 -0.000025( 22) 8 0.000171( 62) 7 0.000095( 101) 0 24 H 9 0.000031( 23) 8 0.000343( 63) 7 -0.000037( 102) 0 25 H 10 -0.000037( 24) 8 0.000167( 64) 7 -0.000033( 103) 0 26 H 10 0.000101( 25) 8 0.000356( 65) 7 0.000150( 104) 0 27 H 10 0.000229( 26) 8 -0.000916( 66) 7 -0.000415( 105) 0 28 H 11 0.000194( 27) 8 0.000804( 67) 7 0.000097( 106) 0 29 H 11 0.000656( 28) 8 -0.001556( 68) 7 -0.000933( 107) 0 30 H 11 0.000118( 29) 8 0.000063( 69) 7 0.000315( 108) 0 31 H 13 0.000022( 30) 12 -0.000144( 70) 7 0.000151( 109) 0 32 H 13 0.000347( 31) 12 -0.001925( 71) 7 -0.000519( 110) 0 33 H 13 0.000065( 32) 12 0.001068( 72) 7 -0.000335( 111) 0 34 H 14 -0.000365( 33) 12 -0.001560( 73) 7 -0.000174( 112) 0 35 H 14 0.000410( 34) 12 0.001307( 74) 7 0.000898( 113) 0 36 H 14 -0.000365( 35) 12 0.000639( 75) 7 -0.001085( 114) 0 37 H 15 0.000293( 36) 12 0.001836( 76) 7 -0.000037( 115) 0 38 H 15 0.000475( 37) 12 -0.000302( 77) 7 -0.001728( 116) 0 39 H 15 0.000740( 38) 12 -0.002341( 78) 7 0.001018( 117) 0 40 H 16 0.000003( 39) 3 -0.000015( 79) 2 -0.000005( 118) 0 41 H 16 -0.000013( 40) 3 -0.000015( 80) 2 -0.000006( 119) 0 42 H 16 -0.000003( 41) 3 -0.000025( 81) 2 0.000012( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.053665628 RMS 0.006250181 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 130 on scan point 2 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00022 0.00216 0.00350 0.00375 0.00421 Eigenvalues --- 0.00451 0.00527 0.01106 0.02184 0.03622 Eigenvalues --- 0.04094 0.07199 0.07624 0.07727 0.07823 Eigenvalues --- 0.07872 0.07915 0.07999 0.08052 0.08105 Eigenvalues --- 0.08166 0.08186 0.08398 0.08774 0.09009 Eigenvalues --- 0.10209 0.10518 0.11114 0.12282 0.15795 Eigenvalues --- 0.16400 0.16979 0.17750 0.18173 0.18322 Eigenvalues --- 0.18573 0.18848 0.19467 0.19732 0.20083 Eigenvalues --- 0.20131 0.20464 0.20670 0.21712 0.21894 Eigenvalues --- 0.22527 0.23168 0.24272 0.25533 0.28155 Eigenvalues --- 0.29281 0.29879 0.30176 0.30216 0.30281 Eigenvalues --- 0.30961 0.31333 0.31627 0.31768 0.32208 Eigenvalues --- 0.32350 0.32522 0.32739 0.32959 0.33289 Eigenvalues --- 0.33638 0.33727 0.34161 0.34278 0.34675 Eigenvalues --- 0.34788 0.35133 0.35183 0.36394 0.37215 Eigenvalues --- 0.37632 0.38227 0.38295 0.38335 0.38386 Eigenvalues --- 0.38409 0.38465 0.38485 0.38513 0.38557 Eigenvalues --- 0.38592 0.38743 0.38804 0.39023 0.39132 Eigenvalues --- 0.39231 0.39292 0.39455 0.39524 0.39822 Eigenvalues --- 0.40629 0.40857 0.41095 0.41240 0.41317 Eigenvalues --- 0.41619 0.43167 0.43496 0.44412 0.44697 Eigenvalues --- 0.46903 0.47308 0.49062 0.50077 0.51818 Eigenvalues --- 0.55796 0.56876 0.61131 0.62811 0.69987 Eigenvalues --- 0.79560 1.97070 3.42389 24.156261000.00000 RFO step: Lambda=-9.20410470D-03. Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57469 0.00149 0.00000 -0.00015 -0.00015 2.57454 r2 2.54262 0.00035 0.00000 -0.00017 -0.00017 2.54245 r3 2.54756 -0.00082 0.00000 -0.00027 -0.00027 2.54729 r4 2.57130 -0.00109 0.00000 0.00018 0.00018 2.57148 r5 2.65508 -0.00055 0.00000 -0.00075 -0.00075 2.65433 r6 2.81222 -0.00074 0.00000 0.00193 0.00193 2.81415 r7 3.67051 -0.00477 0.00000 -0.00457 -0.00457 3.66594 r8 3.56240 -0.00030 0.00000 0.00101 0.00101 3.56341 r9 3.55032 -0.00001 0.00000 0.00100 0.00100 3.55132 r10 3.55840 -0.00038 0.00000 0.00055 0.00055 3.55895 r11 3.67602 0.00108 0.00000 0.01578 0.01578 3.69180 r12 3.54885 -0.00061 0.00000 -0.00167 -0.00167 3.54718 r13 3.55887 -0.00012 0.00000 0.00069 0.00069 3.55955 r14 3.55706 -0.00048 0.00000 -0.00250 -0.00250 3.55456 r15 2.82408 0.00004 0.00000 0.00002 0.00002 2.82410 r16 2.01764 0.00060 0.00000 0.00020 0.00020 2.01784 r17 2.01960 -0.00003 0.00000 -0.00005 -0.00005 2.01955 r18 2.02118 0.00002 0.00000 0.00001 0.00001 2.02120 r19 2.01997 -0.00026 0.00000 -0.00034 -0.00034 2.01963 r20 2.06509 0.00447 0.00000 0.00557 0.00557 2.07066 r21 2.05643 -0.00010 0.00000 0.00012 0.00012 2.05655 r22 2.05403 -0.00002 0.00000 -0.00065 -0.00065 2.05338 r23 2.05646 0.00003 0.00000 0.00012 0.00012 2.05658 r24 2.05699 -0.00004 0.00000 0.00001 0.00001 2.05701 r25 2.05636 0.00010 0.00000 0.00008 0.00008 2.05645 r26 2.05057 0.00023 0.00000 -0.00012 -0.00012 2.05046 r27 2.05709 0.00019 0.00000 0.00035 0.00035 2.05743 r28 2.05338 0.00066 0.00000 -0.00059 -0.00059 2.05279 r29 2.05559 0.00012 0.00000 -0.00046 -0.00046 2.05513 r30 2.05692 0.00002 0.00000 0.00014 0.00014 2.05706 r31 2.05286 0.00035 0.00000 -0.00059 -0.00059 2.05227 r32 2.05462 0.00006 0.00000 -0.00040 -0.00040 2.05422 r33 2.05635 -0.00036 0.00000 0.00047 0.00047 2.05682 r34 2.05632 0.00041 0.00000 0.00015 0.00015 2.05647 r35 2.05584 -0.00037 0.00000 -0.00113 -0.00113 2.05471 r36 2.05764 0.00029 0.00000 -0.00016 -0.00016 2.05749 r37 2.05409 0.00048 0.00000 0.00082 0.00082 2.05491 r38 2.05259 0.00074 0.00000 -0.00137 -0.00137 2.05122 r39 2.03973 0.00000 0.00000 0.00002 0.00002 2.03975 r40 2.03660 -0.00001 0.00000 -0.00003 -0.00003 2.03658 r41 2.03957 0.00000 0.00000 -0.00001 -0.00001 2.03956 a1 2.12110 0.00559 0.00000 -0.00069 -0.00069 2.12041 a2 2.08659 0.00276 0.00000 -0.00011 -0.00011 2.08648 a3 2.11931 -0.00013 0.00000 0.00035 0.00035 2.11966 a4 2.10441 0.00693 0.00000 0.00141 0.00141 2.10581 a5 2.13535 -0.00912 0.00000 -0.00343 -0.00343 2.13192 a6 1.97956 0.01224 0.00000 0.02512 0.02512 2.00468 a7 1.88654 -0.00313 0.00000 -0.00496 -0.00496 1.88157 a8 1.87392 0.00037 0.00000 -0.00475 -0.00475 1.86916 a9 1.96348 -0.00459 0.00000 0.02317 0.02317 1.98665 a10 1.93013 0.00037 0.00000 -0.01659 -0.01659 1.91354 a11 1.91033 -0.00327 0.00000 0.00554 0.00554 1.91587 a12 1.85733 -0.00140 0.00000 0.00935 0.00935 1.86668 a13 1.95298 -0.00385 0.00000 -0.01305 -0.01305 1.93993 a14 2.11198 0.00002 0.00000 0.00013 0.00013 2.11211 a15 2.07462 0.00090 0.00000 -0.00035 -0.00035 2.07428 a16 2.12437 -0.00004 0.00000 0.00037 0.00037 2.12473 a17 2.03454 -0.00005 0.00000 0.00002 0.00002 2.03456 a18 2.07819 -0.00026 0.00000 -0.00071 -0.00071 2.07747 a19 1.87515 -0.01282 0.00000 -0.01721 -0.01721 1.85794 a20 1.91521 -0.00078 0.00000 -0.00228 -0.00228 1.91293 a21 1.97116 0.00017 0.00000 0.00496 0.00496 1.97612 a22 1.94818 0.00034 0.00000 -0.00191 -0.00191 1.94627 a23 1.91259 0.00017 0.00000 -0.00206 -0.00206 1.91053 a24 1.94734 0.00036 0.00000 0.00181 0.00181 1.94914 a25 1.97675 -0.00092 0.00000 0.00054 0.00054 1.97729 a26 1.90480 0.00080 0.00000 -0.00532 -0.00532 1.89948 a27 1.96667 -0.00156 0.00000 0.00037 0.00037 1.96704 a28 1.97344 0.00006 0.00000 0.00640 0.00640 1.97985 a29 1.90536 -0.00014 0.00000 -0.00235 -0.00235 1.90301 a30 1.97213 -0.00193 0.00000 0.00166 0.00166 1.97380 a31 1.95769 0.00107 0.00000 -0.00067 -0.00067 1.95702 a32 1.92533 -0.00156 0.00000 -0.01122 -0.01122 1.91411 a33 1.95197 0.00131 0.00000 0.00618 0.00618 1.95815 a34 1.95882 0.00064 0.00000 0.00567 0.00567 1.96449 a35 1.89704 0.00184 0.00000 0.00711 0.00711 1.90415 a36 1.96142 -0.00030 0.00000 -0.00678 -0.00678 1.95464 a37 1.97838 -0.00234 0.00000 -0.00112 -0.00112 1.97726 a38 1.90447 -0.00002 0.00000 0.00004 0.00004 1.90451 a39 1.89950 -0.00002 0.00000 -0.00006 -0.00006 1.89944 a40 1.90422 -0.00003 0.00000 -0.00007 -0.00007 1.90415 d1 -0.00067 -0.00439 0.00000 -0.00141 -0.00141 -0.00208 d2 0.00001 -0.00195 0.00000 0.00261 0.00261 0.00262 d3 0.00137 -0.00550 0.00000 -0.00730 -0.00730 -0.00593 d4 3.14378 -0.00314 0.00000 -0.00988 -0.00988 3.13390 d6 5.72626 -0.00032 0.00000 -0.01707 -0.01707 5.70918 d7 3.67785 -0.00054 0.00000 -0.00541 -0.00541 3.67244 d8 1.55228 0.00059 0.00000 -0.00796 -0.00796 1.54432 d10 3.14837 -0.00254 0.00000 0.01607 0.01607 3.16443 d11 1.07830 0.00101 0.00000 0.01880 0.01880 1.09710 d12 5.28833 -0.00130 0.00000 0.02955 0.02955 5.31789 d13 3.14575 0.00008 0.00000 0.00183 0.00183 3.14758 d14 3.14240 0.00105 0.00000 0.00003 0.00003 3.14243 d15 3.14393 -0.00019 0.00000 -0.00347 -0.00347 3.14046 d16 3.14204 0.00017 0.00000 0.00565 0.00565 3.14769 d17 3.14091 0.00076 0.00000 0.00582 0.00582 3.14672 d18 3.24834 0.02645 0.00000 0.20098 0.20098 3.44932 d19 3.26680 -0.00003 0.00000 0.00644 0.00644 3.27324 d20 1.18160 0.00009 0.00000 0.00493 0.00493 1.18653 d21 5.33766 -0.00004 0.00000 0.00383 0.00383 5.34149 d22 3.05262 -0.00003 0.00000 -0.00683 -0.00683 3.04580 d23 0.98598 0.00015 0.00000 -0.00580 -0.00580 0.98018 d24 5.14152 -0.00041 0.00000 -0.00874 -0.00874 5.13278 d25 3.12875 0.00010 0.00000 -0.00104 -0.00104 3.12771 d26 1.05607 -0.00093 0.00000 0.00224 0.00224 1.05832 d27 5.19965 0.00031 0.00000 -0.00166 -0.00166 5.19799 d28 3.25201 0.00015 0.00000 -0.01024 -0.01024 3.24177 d29 1.17351 -0.00052 0.00000 -0.01088 -0.01088 1.16262 d30 5.32187 -0.00033 0.00000 -0.01257 -0.01257 5.30931 d31 3.10940 -0.00017 0.00000 -0.00734 -0.00734 3.10206 d32 1.02999 0.00090 0.00000 -0.00124 -0.00124 1.02875 d33 5.19308 -0.00108 0.00000 -0.01467 -0.01467 5.17841 d34 3.21255 -0.00004 0.00000 -0.01867 -0.01867 3.19388 d35 1.15415 -0.00173 0.00000 -0.02210 -0.02210 1.13205 d36 5.28518 0.00102 0.00000 -0.01148 -0.01148 5.27370 d37 2.05183 0.00000 0.00000 0.00025 0.00025 2.05208 d38 6.24755 -0.00001 0.00000 0.00024 0.00024 6.24779 d39 4.16181 0.00001 0.00000 0.00036 0.00036 4.16217 d5 5.23143 0.02017 0.00000 0.15994 0.15994 5.39137 d9 1.57080 -0.05367 0.00000 0.00000 0.00000 1.57080 Item Value Threshold Converged? Maximum Force 0.026446 0.002500 NO RMS Force 0.003898 0.001667 NO Maximum Displacement 0.200980 0.010000 NO RMS Displacement 0.024627 0.006667 NO Predicted change in Energy=-4.936982D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.362388( 1) 3 3 N 2 1.345407( 2) 1 121.491( 42) 4 4 C 3 1.347966( 3) 2 119.547( 43) 1 -0.119( 82) 0 5 5 C 4 1.360771( 4) 3 121.447( 44) 2 0.150( 83) 0 6 6 C 1 1.404612( 5) 2 120.654( 45) 3 -0.340( 84) 0 7 7 C 6 1.489183( 6) 1 122.150( 46) 2 179.559( 85) 0 8 8 Si 7 1.939933( 7) 6 114.860( 47) 1 308.903( 86) 0 9 9 C 8 1.885677( 8) 7 107.806( 48) 6 327.112( 87) 0 10 10 C 8 1.879278( 9) 7 107.095( 49) 6 210.415( 88) 0 11 11 C 8 1.883314( 10) 7 113.827( 50) 6 88.483( 89) 0 12 12 Si 7 1.953618( 11) 6 109.638( 51) 1 90.000( 90) 0 13 13 C 12 1.877089( 12) 7 109.771( 52) 6 181.309( 91) 0 14 14 C 12 1.883635( 13) 7 106.953( 53) 6 62.859( 92) 0 15 15 C 12 1.880994( 14) 7 111.150( 54) 6 304.692( 93) 0 16 16 C 3 1.494449( 15) 2 121.015( 55) 1 180.343( 94) 0 17 17 H 1 1.067794( 16) 2 118.847( 56) 3 180.048( 95) 0 18 18 H 2 1.068699( 17) 1 121.738( 57) 6 179.935( 96) 0 19 19 H 4 1.069572( 18) 3 116.571( 58) 2 180.349( 97) 0 20 20 H 5 1.068744( 19) 4 119.031( 59) 3 180.294( 98) 0 21 21 H 7 1.095744( 20) 6 106.452( 60) 1 197.631( 99) 0 22 22 H 9 1.088280( 21) 8 109.603( 61) 7 187.543(100) 0 23 23 H 9 1.086604( 22) 8 113.224( 62) 7 67.983(101) 0 24 24 H 9 1.088293( 23) 8 111.513( 63) 7 306.045(102) 0 25 25 H 10 1.088521( 24) 8 109.465( 64) 7 174.511(103) 0 26 26 H 10 1.088226( 25) 8 111.678( 65) 7 56.160(104) 0 27 27 H 10 1.085055( 26) 8 113.291( 66) 7 294.086(105) 0 28 28 H 11 1.088747( 27) 8 108.832( 67) 7 179.204(106) 0 29 29 H 11 1.086291( 28) 8 112.703( 68) 7 60.637(107) 0 30 30 H 11 1.087527( 29) 8 113.437( 69) 7 297.823(108) 0 31 31 H 13 1.088549( 30) 12 109.034( 70) 7 185.740(109) 0 32 32 H 13 1.086013( 31) 12 113.090( 71) 7 66.613(110) 0 33 33 H 13 1.087047( 32) 12 112.129( 72) 7 304.201(111) 0 34 34 H 14 1.088421( 33) 12 109.670( 73) 7 177.735(112) 0 35 35 H 14 1.088238( 34) 12 112.194( 74) 7 58.943(113) 0 36 36 H 14 1.087304( 35) 12 112.557( 75) 7 296.701(114) 0 37 37 H 15 1.088774( 36) 12 109.100( 76) 7 182.996(115) 0 38 38 H 15 1.087410( 37) 12 111.993( 77) 7 64.862(116) 0 39 39 H 15 1.085460( 38) 12 113.289( 78) 7 302.161(117) 0 40 40 H 16 1.079388( 39) 3 109.120( 79) 2 117.576(118) 0 41 41 H 16 1.077709( 40) 3 108.830( 80) 2 357.972(119) 0 42 42 H 16 1.079289( 41) 3 109.100( 81) 2 238.475(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.362388 3 7 0 1.147263 0.000000 2.065172 4 6 0 2.326643 -0.002434 1.412432 5 6 0 2.385638 -0.001865 0.052941 6 6 0 1.208311 0.007165 -0.716148 7 6 0 1.247264 -0.002299 -2.204792 8 14 0 0.177129 -1.388256 -3.039823 9 6 0 0.194631 -2.893289 -1.903889 10 6 0 1.026005 -1.844973 -4.653051 11 6 0 -1.605899 -0.878552 -3.368279 12 14 0 1.246314 1.833386 -2.873284 13 6 0 1.255031 1.825580 -4.750336 14 6 0 2.825835 2.646672 -2.247378 15 6 0 -0.223768 2.798160 -2.205296 16 6 0 1.134871 -0.007667 3.559550 17 1 0 -0.935290 0.000780 -0.515185 18 1 0 -0.908876 -0.004357 1.924566 19 1 0 3.208453 -0.008149 2.017711 20 1 0 3.341686 -0.008659 -0.424698 21 1 0 2.259641 -0.312515 -2.486771 22 1 0 -0.284468 -3.733209 -2.403241 23 1 0 -0.335895 -2.731112 -0.969573 24 1 0 1.210740 -3.199792 -1.663138 25 1 0 0.510580 -2.688979 -5.107880 26 1 0 2.057838 -2.150830 -4.491780 27 1 0 1.026823 -1.039762 -5.380360 28 1 0 -2.125407 -1.706429 -3.847967 29 1 0 -1.681773 -0.025355 -4.036354 30 1 0 -2.161868 -0.642418 -2.463926 31 1 0 1.357349 2.848191 -5.109133 32 1 0 0.340948 1.425249 -5.178836 33 1 0 2.091001 1.259704 -5.153587 34 1 0 2.890227 3.663926 -2.629095 35 1 0 3.718751 2.123167 -2.583390 36 1 0 2.859795 2.711866 -1.162561 37 1 0 -0.221453 3.796726 -2.639220 38 1 0 -0.172963 2.922389 -1.126201 39 1 0 -1.180175 2.346710 -2.449634 40 1 0 1.606852 -0.911995 3.912398 41 1 0 0.112522 0.023500 3.899092 42 1 0 1.662473 0.861499 3.921560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362388 0.000000 3 N 2.362445 1.345407 0.000000 4 C 2.721808 2.327183 1.347966 0.000000 5 C 2.386226 2.721382 2.362763 1.360771 0.000000 6 C 1.404612 2.404242 2.781999 2.404498 1.406299 7 C 2.533136 3.778947 4.271135 3.774833 2.528488 8 Si 3.346514 4.619317 5.378605 5.134539 4.045340 9 C 3.468977 4.367788 5.003207 4.888815 4.121897 10 C 5.109550 6.375117 6.968009 6.471220 5.233738 11 C 3.833545 5.072472 6.154197 6.252013 5.329699 12 Si 3.629099 4.780744 5.268725 4.785886 3.637169 13 C 5.241521 6.501787 7.056593 6.516878 5.262062 14 C 4.476709 5.293451 5.331094 4.545455 3.535532 15 C 3.569748 4.539619 5.286428 5.237927 4.443959 16 C 3.736092 2.472956 1.494449 2.455700 3.723004 17 H 1.067794 2.097629 3.315912 3.788922 3.369175 18 H 2.128386 1.068699 2.060945 3.275800 3.789038 19 H 3.790171 3.274704 2.061752 1.069572 2.130114 20 H 3.368577 3.789541 3.318889 2.098904 1.068744 21 H 3.374563 4.474334 4.696301 3.912087 2.561741 22 H 4.448970 5.310153 5.996117 5.941039 5.204346 23 H 2.917511 3.606915 4.343778 4.495413 3.987614 24 H 3.804023 4.567096 4.913552 4.574655 3.814715 25 H 5.794975 7.025358 7.686914 7.282175 6.113141 26 H 5.388585 6.567499 6.960520 6.288687 5.037856 27 H 5.575280 6.899284 7.518748 6.993398 5.695996 28 H 4.715517 5.880225 6.970472 7.099024 6.202592 29 H 4.372775 5.654681 6.725527 6.764407 5.767731 30 H 3.340255 4.441514 5.645864 5.965104 5.236863 31 H 6.004818 7.199665 7.721851 7.183064 5.985583 32 H 5.382186 6.703371 7.426785 7.030368 5.795593 33 H 5.702508 6.958237 7.388368 6.690376 5.365287 34 H 5.356296 6.140822 6.204709 5.485778 4.570115 35 H 5.001085 5.822896 5.720972 4.735266 3.639120 36 H 4.109038 4.680599 4.550302 3.779189 3.011080 37 H 4.629217 5.520601 6.198372 6.110835 5.336099 38 H 3.136655 3.842310 4.524181 4.609477 4.060551 39 H 3.591736 4.629403 5.595310 5.721172 4.949112 40 H 4.326727 3.149010 2.110735 2.755944 4.041071 41 H 3.900786 2.539307 2.105826 3.329637 4.467726 42 H 4.345645 3.171019 2.110402 2.735548 4.029215 6 7 8 9 10 6 C 0.000000 7 C 1.489183 0.000000 8 Si 2.900000 1.939933 0.000000 9 C 3.294073 3.091343 1.885677 0.000000 10 C 4.354636 3.072194 1.879278 3.057456 0.000000 11 C 3.967124 3.203445 1.883314 3.073355 3.084077 12 Si 2.826617 1.953618 3.398510 4.938342 4.092241 13 C 4.425324 3.133847 3.796902 5.611990 3.678978 14 C 3.453700 3.083950 4.891242 6.142670 5.403844 15 C 3.472472 3.163307 4.287567 5.714762 5.395565 16 C 4.276354 5.765440 6.809921 6.249803 8.416315 17 H 2.153011 2.760131 3.088801 3.403066 4.937147 18 H 3.384669 4.658384 5.266853 4.921456 7.099062 19 H 3.387446 4.655731 6.055764 5.725916 7.255072 20 H 2.153249 2.748705 4.330887 4.518081 5.158817 21 H 2.083890 1.095744 2.408306 3.356250 2.926269 22 H 4.366357 4.037979 2.473280 1.088280 3.216274 23 H 3.153880 3.388005 2.520396 1.086604 4.025920 24 H 3.343856 3.243252 2.499055 1.088293 3.287742 25 H 5.200320 4.023540 2.465751 3.226007 1.088521 26 H 4.431031 3.240915 2.495348 3.274136 1.088226 27 H 4.783709 3.348008 2.514268 4.026656 1.085055 28 H 4.884503 4.120558 2.460895 3.251254 3.255573 29 H 4.401978 3.454621 2.511193 4.036502 3.320149 30 H 3.851596 3.478374 2.521674 3.306531 4.049808 31 H 5.233733 4.070948 4.860293 6.677582 4.726901 32 H 4.762233 3.421146 3.538082 5.421850 3.382322 33 H 4.694556 3.316615 3.891348 5.603937 3.320207 34 H 4.456468 4.039872 5.749272 7.126656 6.157896 35 H 3.777085 3.281645 5.008144 6.168143 5.223075 36 H 3.200326 3.324634 5.247076 6.250635 6.025868 37 H 4.483660 4.096151 5.215687 6.743155 6.118859 38 H 3.251860 3.425523 4.729289 5.878949 6.050119 39 H 3.766074 3.386776 4.017533 5.444770 5.224221 40 H 4.735729 6.194906 7.113671 6.304688 8.635667 41 H 4.743570 6.208518 7.081368 6.495305 8.801408 42 H 4.737561 6.200865 7.465152 7.084409 9.014102 11 12 13 14 15 11 C 0.000000 12 Si 3.966705 0.000000 13 C 4.172210 1.877089 0.000000 14 C 5.772685 1.883635 3.066988 0.000000 15 C 4.096465 1.880994 3.099998 3.053653 0.000000 16 C 7.501005 6.692028 8.510549 6.604944 6.553778 17 H 3.059916 3.698442 5.105282 4.913990 3.344858 18 H 5.409646 5.571490 7.251585 6.195251 5.037781 19 H 7.276295 5.582390 7.279072 5.038398 6.122851 20 H 5.822369 3.712047 5.140983 3.261755 4.874549 21 H 4.004979 2.404396 3.271761 3.022362 3.990345 22 H 3.290371 5.792341 6.227282 7.099377 6.534650 23 H 3.286134 5.192509 6.130959 6.367879 5.666783 24 H 4.028537 5.176737 5.898061 6.093522 6.190895 25 H 3.283800 5.097696 4.589475 6.481670 6.250836 26 H 4.037810 4.376309 4.064872 5.351933 5.909842 27 H 3.317482 3.819501 2.942651 5.161571 5.135627 28 H 1.088747 4.984857 4.971592 6.784259 5.158093 29 H 1.086291 3.658052 3.544086 5.537029 3.667532 30 H 1.087527 4.232362 4.795194 5.978477 3.957360 31 H 5.069520 2.457881 1.088549 3.222841 3.306767 32 H 3.517930 2.510345 1.086013 4.032367 3.323512 33 H 4.628880 2.498478 1.087047 3.302985 4.051842 34 H 6.433945 2.472439 3.248545 1.088421 3.259773 35 H 6.162651 2.506184 3.294560 1.088238 4.017714 36 H 6.139928 2.510303 4.029007 1.087304 3.256241 37 H 4.930157 2.462484 3.243799 3.280568 1.088774 38 H 4.639760 2.500514 4.046790 3.213385 1.087410 39 H 3.380454 2.516114 3.390433 4.022313 1.085460 40 H 7.958086 7.328887 9.091813 7.217539 7.385296 41 H 7.522057 7.101144 8.908727 7.212641 6.713820 42 H 8.176294 6.876602 8.734829 6.526565 6.696784 16 17 18 19 20 16 C 0.000000 17 H 4.570460 0.000000 18 H 2.617266 2.439900 0.000000 19 H 2.583991 4.856568 4.118384 0.000000 20 H 4.554587 4.277944 4.856577 2.446041 0.000000 21 H 6.157600 3.767346 5.440070 4.613377 2.348467 22 H 7.172800 4.234500 5.746663 6.754361 5.562005 23 H 5.485732 2.833545 4.017405 5.375946 4.607954 24 H 6.121428 4.020808 5.251209 5.265557 4.032120 25 H 9.094147 5.515269 7.660114 8.077092 6.093559 26 H 8.382656 5.422319 7.387708 6.948991 4.772663 27 H 8.999938 5.348135 7.627644 7.781722 5.566000 28 H 8.269613 3.929169 6.139962 8.108045 6.670105 29 H 8.101330 3.599521 6.010855 7.782436 6.187041 30 H 6.895916 2.390771 4.608251 7.023369 5.903322 31 H 9.129704 5.870972 7.921221 7.897922 5.834648 32 H 8.890610 5.040589 7.352833 7.878293 5.801926 33 H 8.856589 5.679621 7.790851 7.367745 5.053251 34 H 7.406834 5.702792 6.973185 5.931122 4.307094 35 H 6.996614 5.517436 6.801688 5.096376 3.057256 36 H 5.715729 4.708690 5.577733 4.199307 2.859706 37 H 7.398498 4.407981 5.979041 6.923030 5.664012 38 H 5.679077 3.080630 4.291222 5.468657 4.629893 39 H 6.856590 3.050484 4.973404 6.690485 5.485924 40 H 1.079388 5.186438 3.332292 2.640436 4.757738 41 H 1.077709 4.536989 2.223236 3.622897 5.396637 42 H 1.079289 5.212861 3.368905 2.602111 4.739925 21 22 23 24 25 21 H 0.000000 22 H 4.263873 0.000000 23 H 3.858537 1.749928 0.000000 24 H 3.180399 1.751551 1.758628 0.000000 25 H 3.946771 3.006259 4.224202 3.552099 0.000000 26 H 2.727670 3.514586 4.297980 3.133547 1.750197 27 H 3.228248 4.223432 4.916575 4.303173 1.749476 28 H 4.798385 3.095824 3.540830 4.258343 3.082404 29 H 4.244810 4.285755 4.305538 4.906714 3.612405 30 H 4.433859 3.616807 3.151176 4.307657 4.280290 31 H 4.204876 7.302893 7.150641 6.962362 5.601542 32 H 3.734758 5.891075 5.954104 5.874324 4.118334 33 H 3.100358 6.175470 6.270759 5.731074 4.253459 34 H 4.028645 8.052782 7.352441 7.131926 7.222637 35 H 2.840931 7.096151 6.527526 5.955744 6.310480 36 H 3.355682 7.277683 6.314720 6.157732 7.088968 37 H 4.802597 7.533895 6.738953 7.207994 6.978146 38 H 4.270049 6.777923 5.658017 6.299527 6.914365 39 H 4.348010 6.145718 5.356087 6.090873 5.939957 40 H 6.460254 7.171027 5.560314 6.039662 9.258774 41 H 6.745537 7.347779 5.611850 6.521816 9.414963 42 H 6.542295 8.056365 6.389328 6.920043 9.770544 26 27 28 29 30 26 H 0.000000 27 H 1.756997 0.000000 28 H 4.255764 3.567805 0.000000 29 H 4.325476 3.189336 1.748803 0.000000 30 H 4.918680 4.339496 1.746143 1.756072 0.000000 31 H 5.085471 3.911393 5.870664 4.317914 5.618395 32 H 4.025928 2.566576 4.202562 2.738780 4.232030 33 H 3.474310 2.543903 5.317959 4.139252 5.379520 34 H 6.162292 5.759029 7.448687 6.041055 6.640448 35 H 4.966652 5.007359 7.100644 5.991069 6.499571 36 H 5.947490 5.935009 7.182268 6.031327 6.177530 37 H 6.633292 5.697689 5.947338 4.323520 4.847880 38 H 6.483914 5.935992 5.713668 4.408480 4.295708 39 H 5.906179 4.992814 4.390528 2.897581 3.146238 40 H 8.506956 9.311719 8.647782 8.647765 7.411709 41 H 8.883619 9.384812 8.247296 8.135919 6.790014 42 H 8.945095 9.515491 9.017085 8.677493 7.593535 31 32 33 34 35 31 H 0.000000 32 H 1.750056 0.000000 33 H 1.750289 1.758046 0.000000 34 H 3.027495 4.244016 3.576605 0.000000 35 H 3.532882 4.316594 3.162444 1.749993 0.000000 36 H 4.225087 4.912274 4.316029 1.748733 1.761569 37 H 3.081040 3.519922 4.255110 3.114529 4.281253 38 H 4.267448 4.350792 4.910182 3.491662 4.231737 39 H 3.709912 3.257522 4.381042 4.281990 4.905847 40 H 9.776977 9.471840 9.335029 8.085619 7.474463 41 H 9.522426 9.188354 9.348453 7.974056 7.709479 42 H 9.251674 9.213113 9.093981 7.229942 6.937901 36 37 38 39 40 36 H 0.000000 37 H 3.584904 0.000000 38 H 3.040274 1.748154 0.000000 39 H 4.255732 1.748610 1.759931 0.000000 40 H 6.360617 8.272754 6.577060 7.672166 0.000000 41 H 6.355718 7.556341 5.808496 6.882928 1.763052 42 H 5.541275 7.430247 5.752911 7.132925 1.774390 41 42 41 H 0.000000 42 H 1.762128 0.000000 Interatomic angles: C1-C2-N3=121.4906 C2-N3-C4=119.5466 N3-C4-C5=121.4474 C2-C1-C6=120.6541 C1-C6-C7=122.1501 C6-C7-Si8=114.8598 C7-Si8-C9=107.8063 C7-Si8-C10=107.0951 C9-Si8-C10=108.5998 C7-Si8-C11=113.8269 C9-Si8-C11=109.2601 C10-Si8-C11=110.1031 C6-C7-Si12=109.6378 Si8-C7-Si12=121.5841 C7-Si12-C13=109.7712 C7-Si12-C14=106.9532 C13-Si12-C14=109.2798 C7-Si12-C15=111.1498 C13-Si12-C15=111.1543 C14-Si12-C15=108.4156 C2-N3-C16=121.015 C4-N3-C16=119.4368 C2-C1-H17=118.8472 C6-C1-H17=120.4975 C1-C2-H18=121.7383 N3-C2-H18=116.7706 N3-C4-H19=116.5714 C5-C4-H19=121.9808 C4-C5-H20=119.0305 C6-C7-H21=106.4521 Si8-C7-H21=101.34 Si12-C7-H21=100.2773 Si8-C9-H22=109.6029 Si8-C9-H23=113.2236 H22-C9-H23=107.1447 Si8-C9-H24=111.5131 H22-C9-H24=107.1682 H23-C9-H24=107.9193 Si8-C10-H25=109.4654 Si8-C10-H26=111.6777 H25-C10-H26=107.0358 Si8-C10-H27=113.2906 H25-C10-H27=107.198 H26-C10-H27=107.8902 Si8-C11-H28=108.8323 Si8-C11-H29=112.703 H28-C11-H29=107.034 Si8-C11-H30=113.4368 H28-C11-H30=106.7111 H29-C11-H30=107.7686 Si12-C13-H31=109.0343 Si12-C13-H32=113.0901 H31-C13-H32=107.179 Si12-C13-H33=112.1287 H31-C13-H33=107.1259 H32-C13-H33=108.0003 Si12-C14-H34=109.6703 Si12-C14-H35=112.1938 H34-C14-H35=107.0241 Si12-C14-H36=112.5572 H34-C14-H36=106.9789 H35-C14-H36=108.1362 Si12-C15-H37=109.0999 Si12-C15-H38=111.9928 H37-C15-H38=106.895 Si12-C15-H39=113.2888 H37-C15-H39=107.0741 H38-C15-H39=108.1835 N3-C16-H40=109.1203 N3-C16-H41=108.83 H40-C16-H41=109.636 N3-C16-H42=109.0998 H40-C16-H42=110.5671 H41-C16-H42=109.5583 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.401474 -0.485162 0.896173 2 6 0 2.755760 -0.516147 1.041257 3 7 0 3.577640 -0.115099 0.054447 4 6 0 3.055550 0.326184 -1.107320 5 6 0 1.710473 0.379078 -1.306480 6 6 0 0.819292 -0.022980 -0.295627 7 6 0 -0.656146 0.016222 -0.493645 8 14 0 -1.576718 -1.644546 -0.096478 9 6 0 -0.419074 -3.065681 -0.539211 10 6 0 -3.081073 -1.724637 -1.219950 11 6 0 -2.103813 -1.810512 1.703937 12 14 0 -1.353191 1.740684 0.103837 13 6 0 -3.218007 1.779272 -0.106961 14 6 0 -0.575651 3.058032 -0.995302 15 6 0 -0.864179 2.089626 1.886319 16 6 0 5.061935 -0.160731 0.222265 17 1 0 0.788840 -0.812697 1.707090 18 1 0 3.217012 -0.863367 1.940591 19 1 0 3.752083 0.627634 -1.860948 20 1 0 1.338522 0.731137 -2.244521 21 1 0 -0.822188 0.101725 -1.573354 22 1 0 -0.952099 -4.010707 -0.454589 23 1 0 0.449816 -3.128738 0.110220 24 1 0 -0.065157 -2.987251 -1.565357 25 1 0 -3.573671 -2.687686 -1.098458 26 1 0 -2.804486 -1.638083 -2.268875 27 1 0 -3.818192 -0.957893 -1.005237 28 1 0 -2.621846 -2.759459 1.832428 29 1 0 -2.791139 -1.028302 2.013383 30 1 0 -1.268748 -1.813260 2.400626 31 1 0 -3.581739 2.777000 0.132155 32 1 0 -3.735107 1.083913 0.547644 33 1 0 -3.519038 1.565309 -1.129346 34 1 0 -0.966149 4.037505 -0.725479 35 1 0 -0.804474 2.902701 -2.047810 36 1 0 0.505212 3.106420 -0.887487 37 1 0 -1.312913 3.030317 2.201229 38 1 0 0.211764 2.199248 1.999413 39 1 0 -1.201857 1.327085 2.581106 40 1 0 5.479374 -0.839406 -0.505899 41 1 0 5.289054 -0.511052 1.215819 42 1 0 5.463131 0.832288 0.088774 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5469127 0.3077536 0.2421615 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1423.6459775805 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.67908379 A.U. after 13 cycles Convg = 0.5307D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000335183 0.004224642 -0.000430531 2 6 0.000060095 -0.000022147 0.000432476 3 7 -0.000106036 -0.000034189 -0.000271073 4 6 0.000000429 -0.000019218 0.000187204 5 6 -0.000163712 0.000121673 -0.000394228 6 6 -0.002658896 -0.004703252 0.001656153 7 6 0.007105566 -0.000163343 -0.001301502 8 14 -0.000880848 0.001631474 -0.000477200 9 6 0.000135231 0.000012809 0.000069965 10 6 0.000039340 -0.000081996 0.000084422 11 6 0.000404286 0.000276188 0.000614891 12 14 -0.003318506 -0.001518348 0.000243330 13 6 -0.000076672 0.000104400 0.000066226 14 6 0.000181623 -0.000399529 0.000101952 15 6 0.000461103 -0.000200729 -0.000111968 16 6 -0.000017169 0.000000640 0.000070698 17 1 -0.000112796 0.000145845 -0.000136223 18 1 0.000002442 0.000041314 0.000015875 19 1 -0.000006727 -0.000010971 0.000007970 20 1 0.000033292 0.000031154 -0.000090541 21 1 0.000290274 0.000799047 0.000211303 22 1 0.000045192 0.000027051 -0.000050769 23 1 0.000016402 -0.000133996 -0.000044124 24 1 -0.000012563 -0.000046422 0.000041072 25 1 0.000018648 -0.000002594 -0.000014248 26 1 0.000018704 0.000053395 -0.000042434 27 1 -0.000083801 0.000164742 -0.000048569 28 1 -0.000150078 0.000144264 -0.000094824 29 1 0.000224919 0.000831036 -0.000231654 30 1 -0.000073725 0.000285315 0.000248936 31 1 -0.000109063 -0.000034127 -0.000118089 32 1 -0.000386228 -0.000270075 0.000012131 33 1 0.000050063 -0.000007949 0.000007057 34 1 -0.000012607 -0.000034914 -0.000071371 35 1 0.000003412 -0.000023800 0.000023250 36 1 0.000001076 0.000042099 0.000044114 37 1 -0.000188720 -0.000048112 0.000106729 38 1 -0.000180158 -0.000289385 0.000152898 39 1 -0.000894679 -0.000891230 -0.000434631 40 1 0.000004051 0.000002380 -0.000014784 41 1 -0.000000919 -0.000002375 -0.000005986 42 1 0.000002571 -0.000000768 -0.000013902 ------------------------------------------------------------------- Cartesian Forces: Max 0.007105566 RMS 0.000996532 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000076( 1) 3 N 2 -0.000491( 2) 1 -0.002103( 42) 4 C 3 0.000020( 3) 2 -0.001316( 43) 1 0.000672( 82) 0 5 C 4 0.000479( 4) 3 -0.000524( 44) 2 0.000332( 83) 0 6 C 1 -0.000377( 5) 2 -0.001507( 45) 3 0.000271( 84) 0 7 C 6 0.001080( 6) 1 0.000205( 46) 2 -0.000158( 85) 0 8 Si 7 -0.002118( 7) 6 0.004512( 47) 1 0.012977( 86) 0 9 C 8 0.000124( 8) 7 0.000121( 48) 6 -0.000727( 87) 0 10 C 8 -0.000018( 9) 7 -0.000394( 49) 6 -0.000706( 88) 0 11 C 8 -0.000062( 10) 7 -0.007065( 50) 6 0.000736( 89) 0 12 Si 7 -0.003361( 11) 6 0.002672( 51) 1 -0.021160( 90) 0 13 C 12 0.000031( 12) 7 -0.001222( 52) 6 0.001959( 91) 0 14 C 12 -0.000002( 13) 7 -0.001462( 53) 6 0.000416( 92) 0 15 C 12 -0.000208( 14) 7 -0.005652( 54) 6 -0.004542( 93) 0 16 C 3 0.000036( 15) 2 -0.000012( 55) 1 0.000006( 94) 0 17 H 1 0.000165( 16) 2 0.000131( 56) 3 0.000258( 95) 0 18 H 2 0.000006( 17) 1 0.000030( 57) 6 -0.000071( 96) 0 19 H 4 -0.000001( 18) 3 -0.000021( 58) 2 0.000020( 97) 0 20 H 5 0.000070( 19) 4 0.000134( 59) 3 -0.000055( 98) 0 21 H 7 -0.000012( 20) 6 -0.000443( 60) 1 -0.001687( 99) 0 22 H 9 -0.000017( 21) 8 -0.000100( 61) 7 0.000100( 100) 0 23 H 9 -0.000066( 22) 8 0.000238( 62) 7 0.000092( 101) 0 24 H 9 0.000010( 23) 8 0.000128( 63) 7 0.000009( 102) 0 25 H 10 -0.000001( 24) 8 0.000047( 64) 7 -0.000011( 103) 0 26 H 10 -0.000004( 25) 8 0.000074( 65) 7 -0.000116( 104) 0 27 H 10 0.000155( 26) 8 -0.000217( 66) 7 -0.000069( 105) 0 28 H 11 0.000004( 27) 8 0.000427( 67) 7 -0.000187( 106) 0 29 H 11 0.000779( 28) 8 -0.000553( 68) 7 -0.000642( 107) 0 30 H 11 0.000307( 29) 8 -0.000041( 69) 7 0.000440( 108) 0 31 H 13 -0.000003( 30) 12 0.000259( 70) 7 -0.000206( 109) 0 32 H 13 0.000420( 31) 12 -0.000396( 71) 7 -0.000177( 110) 0 33 H 13 0.000040( 32) 12 -0.000048( 72) 7 -0.000041( 111) 0 34 H 14 -0.000008( 33) 12 -0.000102( 73) 7 -0.000122( 112) 0 35 H 14 0.000007( 34) 12 -0.000005( 74) 7 -0.000062( 113) 0 36 H 14 0.000047( 35) 12 0.000035( 75) 7 -0.000067( 114) 0 37 H 15 -0.000087( 36) 12 0.000412( 76) 7 0.000079( 115) 0 38 H 15 0.000110( 37) 12 0.000012( 77) 7 -0.000680( 116) 0 39 H 15 0.001257( 38) 12 -0.000914( 78) 7 0.000142( 117) 0 40 H 16 -0.000005( 39) 3 -0.000028( 79) 2 0.000009( 118) 0 41 H 16 -0.000001( 40) 3 -0.000012( 80) 2 0.000005( 119) 0 42 H 16 -0.000004( 41) 3 -0.000027( 81) 2 -0.000005( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.021159812 RMS 0.002568019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 2 out of a maximum of 130 on scan point 2 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 Trust test= 1.09D+00 RLast= 2.70D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00022 0.00216 0.00348 0.00374 0.00421 Eigenvalues --- 0.00452 0.00526 0.01110 0.02193 0.03621 Eigenvalues --- 0.04093 0.06979 0.07621 0.07726 0.07824 Eigenvalues --- 0.07873 0.07913 0.07987 0.08052 0.08108 Eigenvalues --- 0.08167 0.08182 0.08398 0.08770 0.09009 Eigenvalues --- 0.09879 0.10272 0.11102 0.12213 0.15752 Eigenvalues --- 0.16421 0.16902 0.17751 0.18173 0.18322 Eigenvalues --- 0.18584 0.18845 0.19469 0.19738 0.20071 Eigenvalues --- 0.20133 0.20464 0.20629 0.21704 0.21894 Eigenvalues --- 0.22392 0.23082 0.24253 0.25651 0.28170 Eigenvalues --- 0.29301 0.29876 0.30163 0.30220 0.30281 Eigenvalues --- 0.31001 0.31328 0.31630 0.31778 0.32208 Eigenvalues --- 0.32350 0.32523 0.32741 0.32968 0.33265 Eigenvalues --- 0.33631 0.33726 0.34145 0.34281 0.34672 Eigenvalues --- 0.34792 0.35139 0.35254 0.36394 0.37225 Eigenvalues --- 0.37631 0.38227 0.38296 0.38335 0.38386 Eigenvalues --- 0.38410 0.38465 0.38486 0.38513 0.38557 Eigenvalues --- 0.38593 0.38744 0.38805 0.39024 0.39140 Eigenvalues --- 0.39231 0.39292 0.39456 0.39525 0.39828 Eigenvalues --- 0.40627 0.40855 0.41088 0.41240 0.41317 Eigenvalues --- 0.41619 0.43128 0.43497 0.44397 0.44694 Eigenvalues --- 0.46919 0.47311 0.49073 0.50081 0.51819 Eigenvalues --- 0.55734 0.56807 0.61125 0.62793 0.69893 Eigenvalues --- 0.79560 1.97074 3.42391 24.156271000.00000 RFO step: Lambda=-1.22723701D-03. Quartic linear search produced a step of 0.21789. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57454 -0.00008 -0.00003 0.00111 0.00108 2.57562 r2 2.54245 -0.00049 -0.00004 -0.00110 -0.00113 2.54132 r3 2.54729 0.00002 -0.00006 0.00045 0.00039 2.54768 r4 2.57148 0.00048 0.00004 -0.00029 -0.00025 2.57123 r5 2.65433 -0.00038 -0.00016 -0.00138 -0.00154 2.65279 r6 2.81415 0.00108 0.00042 0.00387 0.00429 2.81844 r7 3.66594 -0.00212 -0.00100 -0.00651 -0.00750 3.65844 r8 3.56341 0.00012 0.00022 0.00019 0.00041 3.56383 r9 3.55132 -0.00002 0.00022 0.00027 0.00049 3.55181 r10 3.55895 -0.00006 0.00012 0.00164 0.00176 3.56071 r11 3.69180 -0.00336 0.00344 -0.00884 -0.00540 3.68641 r12 3.54718 0.00003 -0.00036 0.00154 0.00117 3.54836 r13 3.55955 0.00000 0.00015 -0.00043 -0.00028 3.55927 r14 3.55456 -0.00021 -0.00054 0.00089 0.00035 3.55491 r15 2.82410 0.00004 0.00000 0.00021 0.00021 2.82431 r16 2.01784 0.00016 0.00004 -0.00058 -0.00053 2.01731 r17 2.01955 0.00001 -0.00001 0.00002 0.00001 2.01956 r18 2.02120 0.00000 0.00000 -0.00005 -0.00005 2.02115 r19 2.01963 0.00007 -0.00007 0.00020 0.00012 2.01976 r20 2.07066 -0.00001 0.00121 -0.00525 -0.00403 2.06662 r21 2.05655 -0.00002 0.00003 0.00004 0.00006 2.05662 r22 2.05338 -0.00007 -0.00014 -0.00019 -0.00033 2.05305 r23 2.05658 0.00001 0.00003 0.00008 0.00010 2.05668 r24 2.05701 0.00000 0.00000 0.00002 0.00002 2.05703 r25 2.05645 0.00000 0.00002 0.00001 0.00003 2.05648 r26 2.05046 0.00015 -0.00003 -0.00018 -0.00020 2.05026 r27 2.05743 0.00000 0.00008 -0.00026 -0.00018 2.05725 r28 2.05279 0.00078 -0.00013 0.00080 0.00068 2.05347 r29 2.05513 0.00031 -0.00010 0.00049 0.00039 2.05552 r30 2.05706 0.00000 0.00003 -0.00001 0.00002 2.05708 r31 2.05227 0.00042 -0.00013 0.00004 -0.00009 2.05218 r32 2.05422 0.00004 -0.00009 0.00028 0.00019 2.05442 r33 2.05682 -0.00001 0.00010 -0.00013 -0.00003 2.05679 r34 2.05647 0.00001 0.00003 0.00005 0.00008 2.05655 r35 2.05471 0.00005 -0.00025 0.00027 0.00003 2.05474 r36 2.05749 -0.00009 -0.00003 -0.00038 -0.00042 2.05707 r37 2.05491 0.00011 0.00018 -0.00039 -0.00021 2.05470 r38 2.05122 0.00126 -0.00030 0.00201 0.00171 2.05293 r39 2.03975 -0.00001 0.00000 -0.00003 -0.00003 2.03972 r40 2.03658 0.00000 -0.00001 0.00000 -0.00001 2.03657 r41 2.03956 0.00000 0.00000 -0.00001 -0.00001 2.03955 a1 2.12041 -0.00210 -0.00015 0.00057 0.00042 2.12083 a2 2.08648 -0.00132 -0.00002 0.00018 0.00015 2.08663 a3 2.11966 -0.00052 0.00008 -0.00090 -0.00083 2.11883 a4 2.10581 -0.00151 0.00031 -0.00062 -0.00031 2.10550 a5 2.13192 0.00021 -0.00075 0.00970 0.00896 2.14088 a6 2.00468 0.00451 0.00547 0.01229 0.01776 2.02244 a7 1.88157 0.00012 -0.00108 0.01012 0.00904 1.89061 a8 1.86916 -0.00039 -0.00104 0.00277 0.00174 1.87090 a9 1.98665 -0.00707 0.00505 -0.01897 -0.01392 1.97273 a10 1.91354 0.00267 -0.00362 -0.01278 -0.01640 1.89714 a11 1.91587 -0.00122 0.00121 0.00587 0.00707 1.92294 a12 1.86668 -0.00146 0.00204 -0.00072 0.00132 1.86800 a13 1.93993 -0.00565 -0.00284 -0.00963 -0.01248 1.92745 a14 2.11211 -0.00001 0.00003 0.00001 0.00003 2.11215 a15 2.07428 0.00013 -0.00008 -0.00148 -0.00156 2.07272 a16 2.12473 0.00003 0.00008 -0.00075 -0.00067 2.12407 a17 2.03456 -0.00002 0.00000 0.00014 0.00014 2.03470 a18 2.07747 0.00013 -0.00015 0.00052 0.00037 2.07784 a19 1.85794 -0.00044 -0.00375 0.01433 0.01057 1.86851 a20 1.91293 -0.00010 -0.00050 0.00036 -0.00014 1.91279 a21 1.97612 0.00024 0.00108 0.00371 0.00479 1.98092 a22 1.94627 0.00013 -0.00042 -0.00283 -0.00325 1.94302 a23 1.91053 0.00005 -0.00045 0.00072 0.00028 1.91081 a24 1.94914 0.00007 0.00039 -0.00193 -0.00154 1.94760 a25 1.97729 -0.00022 0.00012 0.00161 0.00173 1.97902 a26 1.89948 0.00043 -0.00116 0.00399 0.00284 1.90232 a27 1.96704 -0.00055 0.00008 -0.00251 -0.00243 1.96461 a28 1.97985 -0.00004 0.00139 0.00090 0.00229 1.98214 a29 1.90301 0.00026 -0.00051 0.00036 -0.00015 1.90286 a30 1.97380 -0.00040 0.00036 0.00044 0.00080 1.97460 a31 1.95702 -0.00005 -0.00015 0.00014 0.00000 1.95701 a32 1.91411 -0.00010 -0.00244 0.00412 0.00168 1.91579 a33 1.95815 -0.00001 0.00135 -0.00319 -0.00184 1.95631 a34 1.96449 0.00004 0.00124 -0.00132 -0.00009 1.96440 a35 1.90415 0.00041 0.00155 0.00231 0.00386 1.90801 a36 1.95464 0.00001 -0.00148 0.00542 0.00394 1.95859 a37 1.97726 -0.00091 -0.00024 -0.00660 -0.00684 1.97042 a38 1.90451 -0.00003 0.00001 -0.00025 -0.00024 1.90427 a39 1.89944 -0.00001 -0.00001 0.00003 0.00001 1.89946 a40 1.90415 -0.00003 -0.00002 -0.00011 -0.00013 1.90402 d1 -0.00208 0.00067 -0.00031 0.00124 0.00093 -0.00114 d2 0.00262 0.00033 0.00057 -0.00080 -0.00023 0.00239 d3 -0.00593 0.00027 -0.00159 0.00116 -0.00044 -0.00637 d4 3.13390 -0.00016 -0.00215 0.00422 0.00206 3.13597 d6 5.70918 -0.00073 -0.00372 -0.01682 -0.02054 5.68865 d7 3.67244 -0.00071 -0.00118 -0.02134 -0.02252 3.64992 d8 1.54432 0.00074 -0.00173 -0.01489 -0.01663 1.52769 d10 3.16443 0.00196 0.00350 0.02765 0.03115 3.19558 d11 1.09710 0.00042 0.00410 0.01950 0.02360 1.12070 d12 5.31789 -0.00454 0.00644 0.01099 0.01743 5.33532 d13 3.14758 0.00001 0.00040 0.00060 0.00100 3.14857 d14 3.14243 0.00026 0.00001 0.00000 0.00001 3.14244 d15 3.14046 -0.00007 -0.00076 0.00032 -0.00044 3.14002 d16 3.14769 0.00002 0.00123 -0.00079 0.00044 3.14812 d17 3.14672 -0.00006 0.00127 -0.00071 0.00056 3.14728 d18 3.44932 -0.00169 0.04379 -0.01665 0.02714 3.47646 d19 3.27324 0.00010 0.00140 0.00857 0.00997 3.28321 d20 1.18653 0.00009 0.00108 0.00600 0.00707 1.19360 d21 5.34149 0.00001 0.00083 0.00645 0.00728 5.34877 d22 3.04580 -0.00001 -0.00149 -0.01921 -0.02070 3.02510 d23 0.98018 -0.00012 -0.00126 -0.01855 -0.01981 0.96037 d24 5.13278 -0.00007 -0.00190 -0.01739 -0.01929 5.11349 d25 3.12771 -0.00019 -0.00023 -0.00691 -0.00714 3.12057 d26 1.05832 -0.00064 0.00049 -0.00710 -0.00661 1.05170 d27 5.19799 0.00044 -0.00036 -0.00308 -0.00344 5.19455 d28 3.24177 -0.00021 -0.00223 -0.03393 -0.03616 3.20560 d29 1.16262 -0.00018 -0.00237 -0.03324 -0.03562 1.12701 d30 5.30931 -0.00004 -0.00274 -0.03321 -0.03595 5.27336 d31 3.10206 -0.00012 -0.00160 -0.03052 -0.03212 3.06994 d32 1.02875 -0.00006 -0.00027 -0.03136 -0.03163 0.99712 d33 5.17841 -0.00007 -0.00320 -0.02744 -0.03064 5.14778 d34 3.19388 0.00008 -0.00407 -0.03936 -0.04343 3.15045 d35 1.13205 -0.00068 -0.00482 -0.04391 -0.04873 1.08332 d36 5.27370 0.00014 -0.00250 -0.04248 -0.04498 5.22872 d37 2.05208 0.00001 0.00006 0.00316 0.00322 2.05530 d38 6.24779 0.00000 0.00005 0.00325 0.00330 6.25109 d39 4.16217 0.00000 0.00008 0.00300 0.00308 4.16524 d5 5.39137 0.01298 0.03485 0.05784 0.09269 5.48405 d9 1.57080 -0.02116 0.00000 0.00000 0.00000 1.57080 Item Value Threshold Converged? Maximum Force 0.012977 0.002500 NO RMS Force 0.001699 0.001667 NO Maximum Displacement 0.092685 0.010000 NO RMS Displacement 0.015430 0.006667 NO Predicted change in Energy=-6.888676D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.362959( 1) 3 3 N 2 1.344807( 2) 1 121.515( 42) 4 4 C 3 1.348174( 3) 2 119.555( 43) 1 -0.065( 82) 0 5 5 C 4 1.360638( 4) 3 121.400( 44) 2 0.137( 83) 0 6 6 C 1 1.403795( 5) 2 120.636( 45) 3 -0.365( 84) 0 7 7 C 6 1.491454( 6) 1 122.663( 46) 2 179.678( 85) 0 8 8 Si 7 1.935963( 7) 6 115.877( 47) 1 314.213( 86) 0 9 9 C 8 1.885896( 8) 7 108.324( 48) 6 325.935( 87) 0 10 10 C 8 1.879535( 9) 7 107.195( 49) 6 209.125( 88) 0 11 11 C 8 1.884245( 10) 7 113.029( 50) 6 87.530( 89) 0 12 12 Si 7 1.950762( 11) 6 108.698( 51) 1 90.000( 90) 0 13 13 C 12 1.877709( 12) 7 110.176( 52) 6 183.093( 91) 0 14 14 C 12 1.883485( 13) 7 107.029( 53) 6 64.212( 92) 0 15 15 C 12 1.881179( 14) 7 110.435( 54) 6 305.691( 93) 0 16 16 C 3 1.494560( 15) 2 121.017( 55) 1 180.400( 94) 0 17 17 H 1 1.067513( 16) 2 118.758( 56) 3 180.048( 95) 0 18 18 H 2 1.068707( 17) 1 121.700( 57) 6 179.910( 96) 0 19 19 H 4 1.069544( 18) 3 116.579( 58) 2 180.374( 97) 0 20 20 H 5 1.068810( 19) 4 119.052( 59) 3 180.326( 98) 0 21 21 H 7 1.093609( 20) 6 107.058( 60) 1 199.186( 99) 0 22 22 H 9 1.088314( 21) 8 109.595( 61) 7 188.114(100) 0 23 23 H 9 1.086428( 22) 8 113.498( 62) 7 68.389(101) 0 24 24 H 9 1.088348( 23) 8 111.327( 63) 7 306.462(102) 0 25 25 H 10 1.088532( 24) 8 109.481( 64) 7 173.325(103) 0 26 26 H 10 1.088242( 25) 8 111.589( 65) 7 55.025(104) 0 27 27 H 10 1.084948( 26) 8 113.390( 66) 7 292.981(105) 0 28 28 H 11 1.088651( 27) 8 108.995( 67) 7 178.795(106) 0 29 29 H 11 1.086648( 28) 8 112.564( 68) 7 60.258(107) 0 30 30 H 11 1.087733( 29) 8 113.568( 69) 7 297.626(108) 0 31 31 H 13 1.088558( 30) 12 109.026( 70) 7 183.668(109) 0 32 32 H 13 1.085966( 31) 12 113.136( 71) 7 64.573(110) 0 33 33 H 13 1.087150( 32) 12 112.129( 72) 7 302.141(111) 0 34 34 H 14 1.088404( 33) 12 109.767( 73) 7 175.895(112) 0 35 35 H 14 1.088279( 34) 12 112.088( 74) 7 57.131(113) 0 36 36 H 14 1.087319( 35) 12 112.552( 75) 7 294.946(114) 0 37 37 H 15 1.088555( 36) 12 109.321( 76) 7 180.508(115) 0 38 38 H 15 1.087300( 37) 12 112.219( 77) 7 62.070(116) 0 39 39 H 15 1.086366( 38) 12 112.897( 78) 7 299.584(117) 0 40 40 H 16 1.079371( 39) 3 109.107( 79) 2 117.760(118) 0 41 41 H 16 1.077705( 40) 3 108.831( 80) 2 358.161(119) 0 42 42 H 16 1.079282( 41) 3 109.092( 81) 2 238.651(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.362959 3 7 0 1.146457 0.000000 2.065912 4 6 0 2.326393 -0.001339 1.413745 5 6 0 2.385037 0.000073 0.054372 6 6 0 1.207827 0.007688 -0.715356 7 6 0 1.260634 0.000961 -2.205860 8 14 0 0.088250 -1.262661 -3.087180 9 6 0 -0.040118 -2.804272 -2.008494 10 6 0 0.905848 -1.740049 -4.710844 11 6 0 -1.635097 -0.570703 -3.406004 12 14 0 1.265719 1.845840 -2.839792 13 6 0 1.236600 1.885743 -4.716851 14 6 0 2.859026 2.637228 -2.221250 15 6 0 -0.200837 2.787622 -2.131911 16 6 0 1.133492 -0.008943 3.560388 17 1 0 -0.935846 0.000790 -0.513592 18 1 0 -0.909256 -0.004357 1.924535 19 1 0 3.207920 -0.007523 2.019383 20 1 0 3.340847 -0.006382 -0.423896 21 1 0 2.261930 -0.334784 -2.489873 22 1 0 -0.575948 -3.583270 -2.547452 23 1 0 -0.571183 -2.637181 -1.075555 24 1 0 0.944000 -3.200807 -1.766062 25 1 0 0.336404 -2.538593 -5.183033 26 1 0 1.914839 -2.116967 -4.555469 27 1 0 0.961855 -0.922293 -5.421656 28 1 0 -2.229737 -1.323754 -3.920277 29 1 0 -1.619588 0.310369 -4.041831 30 1 0 -2.174871 -0.312226 -2.497711 31 1 0 1.305618 2.919467 -5.050932 32 1 0 0.324600 1.473492 -5.138310 33 1 0 2.078303 1.351870 -5.150914 34 1 0 2.942776 3.649760 -2.611620 35 1 0 3.741574 2.094024 -2.553500 36 1 0 2.894603 2.710635 -1.136995 37 1 0 -0.185418 3.810563 -2.503805 38 1 0 -0.167495 2.845082 -1.046643 39 1 0 -1.156852 2.358369 -2.418211 40 1 0 1.608744 -0.911849 3.912436 41 1 0 0.110904 0.018041 3.899555 42 1 0 1.657841 0.861850 3.923192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362959 0.000000 3 N 2.362701 1.344807 0.000000 4 C 2.722275 2.326948 1.348174 0.000000 5 C 2.385656 2.720441 2.362282 1.360638 0.000000 6 C 1.403795 2.403809 2.781956 2.405066 1.406542 7 C 2.540673 3.784926 4.273298 3.773246 2.524466 8 Si 3.336583 4.626645 5.410035 5.182523 4.091341 9 C 3.449580 4.385459 5.086520 5.016825 4.242775 10 C 5.102978 6.382744 7.000720 6.523163 5.284250 11 C 3.821009 5.073682 6.164788 6.264787 5.334928 12 Si 3.615742 4.761542 5.242831 4.757066 3.610528 13 C 5.228182 6.484543 7.040599 6.506377 5.257302 14 C 4.479169 5.289192 5.316731 4.523155 3.515353 15 C 3.515141 4.474962 5.216105 5.170771 4.386000 16 C 3.736476 2.472566 1.494560 2.455840 3.722714 17 H 1.067513 2.096962 3.315090 3.789041 3.369101 18 H 2.128521 1.068707 2.060573 3.275720 3.788126 19 H 3.790609 3.274401 2.062002 1.069544 2.130368 20 H 3.367638 3.788687 3.318815 2.099063 1.068810 21 H 3.380514 4.480259 4.702290 3.918364 2.569137 22 H 4.434079 5.335059 6.090126 6.078231 5.327031 23 H 2.904788 3.636939 4.446777 4.641144 4.119597 24 H 3.775616 4.574611 4.997016 4.717920 3.954263 25 H 5.781129 7.029056 7.723202 7.342696 6.170261 26 H 5.375915 6.570841 6.993901 6.346398 5.094465 27 H 5.583022 6.914245 7.546414 7.030848 5.732633 28 H 4.700279 5.885290 6.998962 7.138550 6.232695 29 H 4.365294 5.650765 6.712068 6.740270 5.736913 30 H 3.326577 4.442108 5.652907 5.971392 5.234827 31 H 5.978281 7.167002 7.694029 7.166948 5.979309 32 H 5.355257 6.674058 7.399151 7.007976 5.777569 33 H 5.716538 6.969752 7.401248 6.707270 5.386691 34 H 5.366678 6.146377 6.198937 5.469371 4.553987 35 H 4.990459 5.807148 5.697240 4.704500 3.609130 36 H 4.125413 4.687861 4.545566 3.766158 3.004357 37 H 4.563311 5.432001 6.097261 6.015562 5.260355 38 H 3.036117 3.732121 4.416894 4.513878 3.977653 39 H 3.570429 4.604070 5.565474 5.690792 4.921403 40 H 4.327434 3.149502 2.110647 2.754543 4.039666 41 H 3.901173 2.539083 2.105930 3.329868 4.467375 42 H 4.345418 3.169545 2.110401 2.736674 4.029795 6 7 8 9 10 6 C 0.000000 7 C 1.491454 0.000000 8 Si 2.914239 1.935963 0.000000 9 C 3.337169 3.098426 1.885896 0.000000 10 C 4.371464 3.071146 1.879535 3.054525 0.000000 11 C 3.956809 3.186284 1.884245 3.079906 3.086484 12 Si 2.809872 1.950762 3.333229 4.901001 4.060658 13 C 4.420394 3.139754 3.726525 5.564301 3.640851 14 C 3.450892 3.083017 4.861705 6.169297 5.401253 15 C 3.423301 3.147513 4.171439 5.595564 5.326861 16 C 4.276423 5.767658 6.845035 6.340637 8.453511 17 H 2.153158 2.772778 3.044411 3.302338 4.902988 18 H 3.383964 4.665685 5.262665 4.905471 7.094751 19 H 3.388127 4.652384 6.114303 5.881781 7.321007 20 H 2.152887 2.739112 4.387563 4.665841 5.226160 21 H 2.092207 1.093609 2.437748 3.410208 2.957438 22 H 4.408334 4.041836 2.473396 1.088314 3.205223 23 H 3.207796 3.404841 2.524043 1.086428 4.025146 24 H 3.386447 3.247306 2.496812 1.088348 3.287403 25 H 5.215655 4.020833 2.466208 3.207811 1.088532 26 H 4.445278 3.230212 2.494422 3.283493 1.088242 27 H 4.803605 3.359019 2.515713 4.024359 1.084948 28 H 4.884783 4.108137 2.463909 3.262097 3.260398 29 H 4.376223 3.429607 2.510476 4.041061 3.321087 30 H 3.836898 3.462075 2.524385 3.317650 4.053082 31 H 5.223527 4.076044 4.777919 6.620319 4.688983 32 H 4.742488 3.412297 3.427759 5.313006 3.293543 33 H 4.715795 3.341688 3.880088 5.624591 3.335906 34 H 4.457639 4.038313 5.701435 7.135541 6.132361 35 H 3.761840 3.264480 4.989883 6.212209 5.234080 36 H 3.213863 3.339859 5.240794 6.307638 6.044512 37 H 4.427362 4.085694 5.113983 6.634944 6.072163 38 H 3.170499 3.387087 4.593773 5.732066 5.966729 39 H 3.743945 3.383298 3.887115 5.297908 5.129126 40 H 4.735267 6.195801 7.171444 6.430974 8.691430 41 H 4.743496 6.212750 7.103181 6.549298 8.823933 42 H 4.737957 6.201950 7.491495 7.176937 9.048865 11 12 13 14 15 11 C 0.000000 12 Si 3.817723 0.000000 13 C 3.999886 1.877709 0.000000 14 C 5.647265 1.883485 3.070020 0.000000 15 C 3.867656 1.881179 3.092171 3.064858 0.000000 16 C 7.517399 6.664834 8.491947 6.588401 6.481009 17 H 3.030117 3.696256 5.093129 4.926251 3.305394 18 H 5.409458 5.554508 7.230850 6.193986 4.975114 19 H 7.294300 5.551458 7.269623 5.009931 6.055221 20 H 5.828503 3.684214 5.141737 3.232848 4.823618 21 H 4.010208 2.422809 3.307790 3.043278 3.992840 22 H 3.306731 5.740421 6.156438 7.113371 6.395439 23 H 3.291389 5.155989 6.081444 6.395181 5.539091 24 H 4.032195 5.169627 5.887764 6.160939 6.107845 25 H 3.304125 5.057436 4.538990 6.474944 6.161699 26 H 4.039090 4.366778 4.062972 5.379818 5.865553 27 H 3.306150 3.797488 2.908144 5.148985 5.092911 28 H 1.088651 4.840660 4.790709 6.668702 4.921189 29 H 1.086648 3.482466 3.330955 5.365330 3.434739 30 H 1.087733 4.075773 4.625341 5.840876 3.693193 31 H 4.851276 2.458334 1.088558 3.240345 3.287472 32 H 3.319643 2.511480 1.085966 4.035695 3.322868 33 H 4.531042 2.499117 1.087150 3.293115 4.046015 34 H 6.276964 2.473602 3.233387 1.088404 3.294799 35 H 6.061033 2.504679 3.316378 1.088279 4.025098 36 H 6.036039 2.510110 4.030483 1.087319 3.252312 37 H 4.702236 2.465526 3.259546 3.274933 1.088555 38 H 4.403184 2.503592 4.045027 3.253111 1.087300 39 H 3.127926 2.511826 3.351975 4.030364 1.086366 40 H 8.012394 7.301719 9.079076 7.195920 7.314014 41 H 7.534343 7.077658 8.888079 7.202539 6.644271 42 H 8.161664 6.845433 8.710692 6.507610 6.620238 16 17 18 19 20 16 C 0.000000 17 H 4.569416 0.000000 18 H 2.617032 2.438277 0.000000 19 H 2.584173 4.856627 4.118270 0.000000 20 H 4.554881 4.277639 4.855771 2.446893 0.000000 21 H 6.163214 3.774131 5.445420 4.619025 2.353757 22 H 7.280365 4.136617 5.737454 6.925288 5.713572 23 H 5.595134 2.721704 4.005820 5.547554 4.759175 24 H 6.212485 3.918255 5.222294 5.445364 4.213151 25 H 9.136843 5.465416 7.647977 8.156391 6.171561 26 H 8.421485 5.380341 7.377607 7.024991 4.853655 27 H 9.029994 5.342513 7.636110 7.826281 5.610357 28 H 8.306648 3.877381 6.135659 8.159666 6.707575 29 H 8.091672 3.607190 6.016739 7.755269 6.147821 30 H 6.909256 2.360062 4.610079 7.033593 5.900627 31 H 9.097255 5.842114 7.881089 7.885137 5.840566 32 H 8.861110 5.014539 7.320534 7.857450 5.789083 33 H 8.867427 5.693441 7.799157 7.384927 5.077752 34 H 7.399547 5.723671 6.983368 5.906963 4.279249 35 H 6.971671 5.515534 6.788684 5.060884 3.017864 36 H 5.706403 4.733311 5.586904 4.177233 2.844262 37 H 7.287152 4.363308 5.889631 6.822884 5.597288 38 H 5.573397 2.994078 4.182990 5.378782 4.563674 39 H 6.825943 3.038849 4.950073 6.658899 5.458813 40 H 1.079371 5.186287 3.334009 2.637958 4.756451 41 H 1.077705 4.535619 2.223046 3.623149 5.396791 42 H 1.079282 5.210920 3.366739 2.604428 4.741678 21 22 23 24 25 21 H 0.000000 22 H 4.313876 0.000000 23 H 3.915080 1.749740 0.000000 24 H 3.236499 1.751311 1.757911 0.000000 25 H 3.977126 2.978258 4.207709 3.533185 0.000000 26 H 2.750152 3.519403 4.308217 3.146114 1.750160 27 H 3.260477 4.207930 4.917279 4.307587 1.749444 28 H 4.816554 3.118506 3.545185 4.270431 3.107325 29 H 4.229772 4.299160 4.311148 4.907083 3.639345 30 H 4.436865 3.641258 3.162241 4.313533 4.298159 31 H 4.250142 7.217569 7.085362 6.955494 5.545020 32 H 3.746643 5.752771 5.848594 5.796964 4.012352 33 H 3.155893 6.178889 6.288152 5.785390 4.262739 34 H 4.044127 8.043771 7.364308 7.186121 7.190344 35 H 2.844733 7.132510 6.570274 6.040010 6.322244 36 H 3.391922 7.324436 6.372958 6.256654 7.104168 37 H 4.813897 7.404268 6.615294 7.139969 6.911030 38 H 4.254006 6.613847 5.497182 6.189164 6.807907 39 H 4.352733 5.971368 5.205887 5.978572 5.818445 40 H 6.461364 7.323901 5.710421 6.158454 9.326988 41 H 6.751014 7.416543 5.680419 6.569189 9.438254 42 H 6.551661 8.161994 6.496094 7.027259 9.809819 26 27 28 29 30 26 H 0.000000 27 H 1.756617 0.000000 28 H 4.267338 3.549869 0.000000 29 H 4.318328 3.176038 1.748547 0.000000 30 H 4.921096 4.331361 1.746395 1.755070 0.000000 31 H 5.097284 3.874885 5.637557 4.047531 5.392270 32 H 3.969882 2.495229 3.979049 2.516940 4.050791 33 H 3.523366 2.547857 5.218491 3.998648 5.281874 34 H 6.171737 5.720491 7.294061 5.831998 6.473069 35 H 5.007723 5.005130 7.014688 5.842826 6.387290 36 H 5.995969 5.940707 7.090968 5.880244 6.057129 37 H 6.614833 5.677148 5.704984 4.083347 4.577701 38 H 6.424166 5.882966 5.467157 4.183837 4.012948 39 H 5.833678 4.926697 4.118898 2.654161 2.859154 40 H 8.558705 9.356487 8.732411 8.671004 7.467616 41 H 8.905048 9.407088 8.272170 8.132999 6.801387 42 H 8.990390 9.539065 9.022757 8.630601 7.569421 31 32 33 34 35 31 H 0.000000 32 H 1.749536 0.000000 33 H 1.750543 1.757961 0.000000 34 H 3.027186 4.239711 3.532085 0.000000 35 H 3.585025 4.329205 3.172353 1.749791 0.000000 36 H 4.229348 4.913854 4.315568 1.748941 1.761833 37 H 3.083033 3.558459 4.263424 3.134179 4.286051 38 H 4.267309 4.343404 4.911042 3.573576 4.256234 39 H 3.648261 3.221280 4.352808 4.302563 4.907419 40 H 9.752581 9.447481 9.353568 8.071631 7.442619 41 H 9.484557 9.156801 9.357390 7.975229 7.689824 42 H 9.213727 9.179459 9.097050 7.219922 6.914314 36 37 38 39 40 36 H 0.000000 37 H 3.544649 0.000000 38 H 3.066380 1.748084 0.000000 39 H 4.263789 1.749251 1.759806 0.000000 40 H 6.346069 8.166293 6.470087 7.643295 0.000000 41 H 6.353415 7.448090 5.703905 6.855546 1.763062 42 H 5.527485 7.307448 5.653699 7.097568 1.774412 41 42 41 H 0.000000 42 H 1.762267 0.000000 Interatomic angles: C1-C2-N3=121.5147 C2-N3-C4=119.5553 N3-C4-C5=121.4001 C2-C1-C6=120.6364 C1-C6-C7=122.6633 C6-C7-Si8=115.8775 C7-Si8-C9=108.324 C7-Si8-C10=107.1946 C9-Si8-C10=108.4269 C7-Si8-C11=113.0293 C9-Si8-C11=109.5554 C10-Si8-C11=110.1793 C6-C7-Si12=108.6984 Si8-C7-Si12=118.0943 C7-Si12-C13=110.1764 C7-Si12-C14=107.0287 C13-Si12-C14=109.4193 C7-Si12-C15=110.435 C13-Si12-C15=110.6977 C14-Si12-C15=108.9993 C2-N3-C16=121.017 C4-N3-C16=119.4261 C2-C1-H17=118.7579 C6-C1-H17=120.6044 C1-C2-H18=121.7001 N3-C2-H18=116.7847 N3-C4-H19=116.5795 C5-C4-H19=122.0199 C4-C5-H20=119.0516 C6-C7-H21=107.058 Si8-C7-H21=103.6418 Si12-C7-H21=101.7454 Si8-C9-H22=109.595 Si8-C9-H23=113.4981 H22-C9-H23=107.1382 Si8-C9-H24=111.3271 H22-C9-H24=107.1405 H23-C9-H24=107.8639 Si8-C10-H25=109.4812 Si8-C10-H26=111.5895 H25-C10-H26=107.0306 Si8-C10-H27=113.3896 H25-C10-H27=107.2019 H26-C10-H27=107.8627 Si8-C11-H28=108.9947 Si8-C11-H29=112.5638 H28-C11-H29=106.9927 Si8-C11-H30=113.568 H28-C11-H30=106.7255 H29-C11-H30=107.6384 Si12-C13-H31=109.0257 Si12-C13-H32=113.1362 H31-C13-H32=107.1355 Si12-C13-H33=112.1286 H31-C13-H33=107.1404 H32-C13-H33=107.9886 Si12-C14-H34=109.7666 Si12-C14-H35=112.0881 H34-C14-H35=107.0044 Si12-C14-H36=112.5521 H34-C14-H36=106.9974 H35-C14-H36=108.1557 Si12-C15-H37=109.3208 Si12-C15-H38=112.2188 H37-C15-H38=106.9122 Si12-C15-H39=112.8966 H37-C15-H39=107.082 H38-C15-H39=108.1143 N3-C16-H40=109.1067 N3-C16-H41=108.8309 H40-C16-H41=109.6385 N3-C16-H42=109.0924 H40-C16-H42=110.5709 H41-C16-H42=109.572 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.398845 -0.559361 0.847052 2 6 0 2.751468 -0.597542 1.010182 3 7 0 3.587510 -0.153010 0.055233 4 6 0 3.082783 0.341817 -1.092796 5 6 0 1.740767 0.404935 -1.308076 6 6 0 0.834567 -0.043220 -0.330160 7 6 0 -0.638102 0.013770 -0.559144 8 14 0 -1.625132 -1.591118 -0.114104 9 6 0 -0.534554 -3.082227 -0.493364 10 6 0 -3.126752 -1.650865 -1.242917 11 6 0 -2.165578 -1.647611 1.690087 12 14 0 -1.309182 1.719663 0.107979 13 6 0 -3.176442 1.796923 -0.074121 14 6 0 -0.521219 3.070767 -0.941378 15 6 0 -0.805470 1.966708 1.903550 16 6 0 5.069294 -0.208298 0.242231 17 1 0 0.776138 -0.923195 1.634100 18 1 0 3.199104 -0.985433 1.899731 19 1 0 3.790405 0.676149 -1.821781 20 1 0 1.381678 0.799462 -2.234229 21 1 0 -0.791320 0.120326 -1.636711 22 1 0 -1.116145 -3.996042 -0.387900 23 1 0 0.323335 -3.170694 0.167337 24 1 0 -0.165990 -3.052930 -1.516986 25 1 0 -3.645687 -2.598025 -1.106917 26 1 0 -2.842035 -1.591130 -2.291554 27 1 0 -3.844280 -0.860910 -1.047373 28 1 0 -2.730370 -2.562217 1.862323 29 1 0 -2.815041 -0.818288 1.956968 30 1 0 -1.335309 -1.655393 2.392764 31 1 0 -3.523509 2.778973 0.242238 32 1 0 -3.695306 1.062676 0.534964 33 1 0 -3.493269 1.661988 -1.105290 34 1 0 -0.921880 4.040990 -0.653696 35 1 0 -0.731858 2.940991 -2.001161 36 1 0 0.557414 3.121887 -0.814103 37 1 0 -1.196285 2.918258 2.259593 38 1 0 0.274268 2.002320 2.026510 39 1 0 -1.195121 1.195314 2.561816 40 1 0 5.496887 -0.850907 -0.512263 41 1 0 5.281801 -0.607205 1.220577 42 1 0 5.472562 0.789696 0.163288 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5603800 0.3063685 0.2433122 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1427.6006450875 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.67985633 A.U. after 12 cycles Convg = 0.4880D-08 -V/T = 2.0050 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000096290 0.004185118 -0.000101331 2 6 -0.000003010 0.000044657 -0.000024838 3 7 -0.000023977 -0.000025438 0.000048358 4 6 0.000018601 -0.000046894 -0.000086079 5 6 0.000069375 -0.000156524 0.000113314 6 6 -0.000524450 -0.006275817 -0.000247751 7 6 0.002421977 0.002326454 0.000335660 8 14 0.000252064 -0.000492723 0.000094391 9 6 -0.000031094 -0.000076747 -0.000082586 10 6 0.000008541 -0.000018579 0.000015268 11 6 0.000074395 0.000094400 0.000104144 12 14 -0.002024363 0.000055409 -0.000096313 13 6 0.000043131 -0.000025472 -0.000022327 14 6 -0.000048638 0.000186182 -0.000037750 15 6 0.000007176 -0.000106873 -0.000004050 16 6 0.000000803 0.000009208 -0.000010970 17 1 -0.000036459 0.000053685 -0.000075516 18 1 -0.000001898 -0.000012059 -0.000006178 19 1 0.000000771 0.000029472 -0.000002791 20 1 -0.000008833 0.000021802 0.000030088 21 1 0.000046945 0.000242987 -0.000067295 22 1 -0.000020218 -0.000002391 0.000025675 23 1 0.000003089 -0.000061366 -0.000002697 24 1 -0.000029463 -0.000018064 0.000000928 25 1 -0.000008183 0.000016794 -0.000009410 26 1 0.000000151 -0.000016971 0.000001523 27 1 0.000020540 0.000022001 0.000007715 28 1 -0.000015250 0.000027169 -0.000019936 29 1 -0.000010473 0.000130063 0.000084310 30 1 0.000061741 0.000082144 0.000144833 31 1 0.000027980 0.000005094 0.000014980 32 1 0.000077945 0.000057741 0.000006231 33 1 -0.000011437 -0.000009628 -0.000002988 34 1 0.000025087 0.000004794 0.000025405 35 1 -0.000004534 -0.000001812 0.000002205 36 1 0.000001979 -0.000016415 -0.000026860 37 1 -0.000050562 -0.000023778 -0.000075642 38 1 -0.000032548 -0.000041429 0.000034060 39 1 -0.000180645 -0.000166142 -0.000091211 40 1 0.000000654 0.000000271 0.000002221 41 1 -0.000000110 -0.000001344 0.000000657 42 1 -0.000000509 0.000001023 0.000002553 ------------------------------------------------------------------- Cartesian Forces: Max 0.006275817 RMS 0.000763566 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000066( 1) 3 N 2 0.000099( 2) 1 0.000569( 42) 4 C 3 0.000044( 3) 2 0.000432( 43) 1 -0.000606( 82) 0 5 C 4 -0.000141( 4) 3 0.000218( 44) 2 -0.000297( 83) 0 6 C 1 -0.000009( 5) 2 0.000546( 45) 3 -0.000720( 84) 0 7 C 6 -0.000346( 6) 1 -0.000808( 46) 2 -0.000410( 85) 0 8 Si 7 -0.000146( 7) 6 -0.000767( 47) 1 0.000227( 86) 0 9 C 8 0.000101( 8) 7 0.000602( 48) 6 -0.000158( 87) 0 10 C 8 -0.000005( 9) 7 -0.000094( 49) 6 0.000068( 88) 0 11 C 8 -0.000031( 10) 7 -0.001907( 50) 6 -0.000704( 89) 0 12 Si 7 0.000006( 11) 6 0.000596( 51) 1 -0.009613( 90) 0 13 C 12 0.000003( 12) 7 0.000173( 52) 6 -0.000472( 91) 0 14 C 12 0.000038( 13) 7 0.000522( 53) 6 -0.000104( 92) 0 15 C 12 -0.000021( 14) 7 -0.001142( 54) 6 -0.001311( 93) 0 16 C 3 -0.000006( 15) 2 -0.000001( 55) 1 -0.000019( 94) 0 17 H 1 0.000068( 16) 2 0.000098( 56) 3 0.000095( 95) 0 18 H 2 -0.000002( 17) 1 -0.000013( 57) 6 0.000021( 96) 0 19 H 4 -0.000001( 18) 3 0.000006( 58) 2 -0.000053( 97) 0 20 H 5 -0.000021( 19) 4 -0.000046( 59) 3 -0.000038( 98) 0 21 H 7 -0.000014( 20) 6 0.000156( 60) 1 -0.000484( 99) 0 22 H 9 -0.000001( 21) 8 0.000040( 61) 7 -0.000051( 100) 0 23 H 9 -0.000013( 22) 8 0.000120( 62) 7 0.000025( 101) 0 24 H 9 -0.000020( 23) 8 0.000054( 63) 7 -0.000020( 102) 0 25 H 10 -0.000004( 24) 8 0.000004( 64) 7 0.000040( 103) 0 26 H 10 0.000006( 25) 8 0.000002( 65) 7 0.000030( 104) 0 27 H 10 0.000013( 26) 8 -0.000019( 66) 7 0.000051( 105) 0 28 H 11 -0.000001( 27) 8 0.000060( 67) 7 -0.000044( 106) 0 29 H 11 0.000056( 28) 8 0.000048( 68) 7 -0.000271( 107) 0 30 H 11 0.000110( 29) 8 -0.000212( 69) 7 0.000177( 108) 0 31 H 13 0.000002( 30) 12 -0.000035( 70) 7 0.000053( 109) 0 32 H 13 -0.000090( 31) 12 0.000065( 71) 7 0.000037( 110) 0 33 H 13 -0.000003( 32) 12 0.000009( 72) 7 0.000027( 111) 0 34 H 14 -0.000003( 33) 12 0.000071( 73) 7 0.000019( 112) 0 35 H 14 -0.000003( 34) 12 -0.000006( 74) 7 -0.000006( 113) 0 36 H 14 -0.000028( 35) 12 -0.000008( 75) 7 0.000027( 114) 0 37 H 15 0.000003( 36) 12 -0.000004( 76) 7 0.000182( 115) 0 38 H 15 0.000031( 37) 12 0.000013( 77) 7 -0.000103( 116) 0 39 H 15 0.000249( 38) 12 -0.000164( 78) 7 0.000037( 117) 0 40 H 16 0.000001( 39) 3 0.000004( 79) 2 0.000001( 118) 0 41 H 16 0.000000( 40) 3 0.000001( 80) 2 0.000003( 119) 0 42 H 16 0.000001( 41) 3 0.000004( 81) 2 0.000002( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.009612743 RMS 0.000935349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 3 out of a maximum of 130 on scan point 2 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 3 Trust test= 1.12D+00 RLast= 1.69D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00023 0.00218 0.00351 0.00382 0.00423 Eigenvalues --- 0.00509 0.00630 0.01274 0.02273 0.03623 Eigenvalues --- 0.04095 0.07147 0.07619 0.07726 0.07824 Eigenvalues --- 0.07875 0.07919 0.07983 0.08052 0.08110 Eigenvalues --- 0.08171 0.08206 0.08399 0.08764 0.09009 Eigenvalues --- 0.09771 0.10260 0.11122 0.12200 0.15749 Eigenvalues --- 0.16425 0.16881 0.17750 0.18153 0.18322 Eigenvalues --- 0.18587 0.18839 0.19469 0.19740 0.20067 Eigenvalues --- 0.20131 0.20463 0.20594 0.21703 0.21893 Eigenvalues --- 0.22333 0.23055 0.24248 0.25687 0.28176 Eigenvalues --- 0.29299 0.29874 0.30159 0.30224 0.30280 Eigenvalues --- 0.31013 0.31325 0.31631 0.31781 0.32209 Eigenvalues --- 0.32350 0.32523 0.32735 0.32968 0.33264 Eigenvalues --- 0.33629 0.33725 0.34135 0.34281 0.34669 Eigenvalues --- 0.34793 0.35139 0.35277 0.36394 0.37225 Eigenvalues --- 0.37630 0.38227 0.38296 0.38336 0.38386 Eigenvalues --- 0.38410 0.38465 0.38486 0.38513 0.38557 Eigenvalues --- 0.38593 0.38744 0.38804 0.39023 0.39142 Eigenvalues --- 0.39231 0.39292 0.39458 0.39525 0.39825 Eigenvalues --- 0.40625 0.40854 0.41085 0.41240 0.41317 Eigenvalues --- 0.41619 0.43108 0.43498 0.44386 0.44690 Eigenvalues --- 0.46892 0.47307 0.49068 0.50079 0.51819 Eigenvalues --- 0.55662 0.56747 0.61119 0.62781 0.69846 Eigenvalues --- 0.79560 1.97074 3.42391 24.156281000.00000 RFO step: Lambda=-7.63210648D-05. Quartic linear search produced a step of -0.00629. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57562 0.00007 -0.00001 0.00003 0.00002 2.57564 r2 2.54132 0.00010 0.00001 -0.00005 -0.00004 2.54128 r3 2.54768 0.00004 0.00000 0.00021 0.00021 2.54789 r4 2.57123 -0.00014 0.00000 -0.00018 -0.00018 2.57106 r5 2.65279 -0.00001 0.00001 0.00011 0.00012 2.65291 r6 2.81844 -0.00035 -0.00003 -0.00076 -0.00079 2.81765 r7 3.65844 -0.00015 0.00005 -0.00002 0.00003 3.65847 r8 3.56383 0.00010 0.00000 0.00003 0.00002 3.56385 r9 3.55181 0.00000 0.00000 -0.00016 -0.00017 3.55164 r10 3.56071 -0.00003 -0.00001 -0.00017 -0.00018 3.56052 r11 3.68641 0.00001 0.00003 0.00028 0.00032 3.68672 r12 3.54836 0.00000 -0.00001 -0.00021 -0.00022 3.54814 r13 3.55927 0.00004 0.00000 0.00005 0.00005 3.55932 r14 3.55491 -0.00002 0.00000 0.00017 0.00017 3.55508 r15 2.82431 -0.00001 0.00000 -0.00004 -0.00004 2.82427 r16 2.01731 0.00007 0.00000 0.00005 0.00005 2.01736 r17 2.01956 0.00000 0.00000 0.00000 0.00000 2.01956 r18 2.02115 0.00000 0.00000 0.00001 0.00001 2.02116 r19 2.01976 -0.00002 0.00000 -0.00005 -0.00005 2.01970 r20 2.06662 -0.00001 0.00003 0.00051 0.00053 2.06715 r21 2.05662 0.00000 0.00000 0.00004 0.00004 2.05666 r22 2.05305 -0.00001 0.00000 0.00000 0.00000 2.05305 r23 2.05668 -0.00002 0.00000 -0.00006 -0.00006 2.05662 r24 2.05703 0.00000 0.00000 -0.00001 -0.00001 2.05702 r25 2.05648 0.00001 0.00000 0.00004 0.00004 2.05652 r26 2.05026 0.00001 0.00000 -0.00008 -0.00007 2.05018 r27 2.05725 0.00000 0.00000 -0.00016 -0.00016 2.05709 r28 2.05347 0.00006 0.00000 0.00018 0.00018 2.05364 r29 2.05552 0.00011 0.00000 0.00017 0.00017 2.05569 r30 2.05708 0.00000 0.00000 0.00000 0.00000 2.05708 r31 2.05218 -0.00009 0.00000 -0.00006 -0.00006 2.05212 r32 2.05442 0.00000 0.00000 0.00005 0.00004 2.05446 r33 2.05679 0.00000 0.00000 -0.00003 -0.00003 2.05675 r34 2.05655 0.00000 0.00000 0.00002 0.00002 2.05657 r35 2.05474 -0.00003 0.00000 -0.00013 -0.00013 2.05460 r36 2.05707 0.00000 0.00000 0.00001 0.00001 2.05709 r37 2.05470 0.00003 0.00000 0.00012 0.00012 2.05482 r38 2.05293 0.00025 -0.00001 0.00017 0.00016 2.05310 r39 2.03972 0.00000 0.00000 -0.00006 -0.00006 2.03965 r40 2.03657 0.00000 0.00000 -0.00001 -0.00001 2.03656 r41 2.03955 0.00000 0.00000 0.00009 0.00009 2.03963 a1 2.12083 0.00057 0.00000 -0.00008 -0.00009 2.12074 a2 2.08663 0.00043 0.00000 -0.00001 -0.00001 2.08662 a3 2.11883 0.00022 0.00001 0.00019 0.00020 2.11903 a4 2.10550 0.00055 0.00000 -0.00001 -0.00001 2.10549 a5 2.14088 -0.00081 -0.00006 -0.00194 -0.00199 2.13889 a6 2.02244 -0.00077 -0.00011 -0.00184 -0.00195 2.02050 a7 1.89061 0.00060 -0.00006 0.00211 0.00206 1.89267 a8 1.87090 -0.00009 -0.00001 0.00114 0.00113 1.87203 a9 1.97273 -0.00191 0.00009 -0.00519 -0.00510 1.96763 a10 1.89714 0.00060 0.00010 0.00084 0.00094 1.89808 a11 1.92294 0.00017 -0.00004 -0.00137 -0.00142 1.92152 a12 1.86800 0.00052 -0.00001 0.00291 0.00290 1.87090 a13 1.92745 -0.00114 0.00008 -0.00167 -0.00160 1.92586 a14 2.11215 0.00000 0.00000 0.00023 0.00023 2.11238 a15 2.07272 0.00010 0.00001 0.00034 0.00035 2.07307 a16 2.12407 -0.00001 0.00000 0.00003 0.00004 2.12411 a17 2.03470 0.00001 0.00000 -0.00013 -0.00013 2.03456 a18 2.07784 -0.00005 0.00000 -0.00003 -0.00003 2.07781 a19 1.86851 0.00016 -0.00007 -0.00066 -0.00073 1.86778 a20 1.91279 0.00004 0.00000 -0.00079 -0.00079 1.91200 a21 1.98092 0.00012 -0.00003 0.00072 0.00069 1.98160 a22 1.94302 0.00005 0.00002 0.00050 0.00052 1.94355 a23 1.91081 0.00000 0.00000 -0.00008 -0.00008 1.91073 a24 1.94760 0.00000 0.00001 -0.00011 -0.00010 1.94750 a25 1.97902 -0.00002 -0.00001 0.00028 0.00027 1.97929 a26 1.90232 0.00006 -0.00002 0.00279 0.00277 1.90509 a27 1.96461 0.00005 0.00002 -0.00135 -0.00133 1.96328 a28 1.98214 -0.00021 -0.00001 -0.00182 -0.00183 1.98030 a29 1.90286 -0.00003 0.00000 -0.00010 -0.00010 1.90275 a30 1.97460 0.00006 -0.00001 -0.00086 -0.00087 1.97373 a31 1.95701 0.00001 0.00000 0.00085 0.00085 1.95787 a32 1.91579 0.00007 -0.00001 -0.00084 -0.00085 1.91494 a33 1.95631 -0.00001 0.00001 0.00060 0.00061 1.95692 a34 1.96440 -0.00001 0.00000 0.00026 0.00026 1.96467 a35 1.90801 0.00000 -0.00002 0.00115 0.00113 1.90913 a36 1.95859 0.00001 -0.00002 0.00099 0.00096 1.95955 a37 1.97042 -0.00016 0.00004 -0.00189 -0.00184 1.96858 a38 1.90427 0.00000 0.00000 -0.00013 -0.00013 1.90414 a39 1.89946 0.00000 0.00000 -0.00002 -0.00002 1.89943 a40 1.90402 0.00000 0.00000 0.00021 0.00021 1.90423 d1 -0.00114 -0.00061 -0.00001 0.00024 0.00023 -0.00091 d2 0.00239 -0.00030 0.00000 -0.00009 -0.00009 0.00229 d3 -0.00637 -0.00072 0.00000 -0.00074 -0.00074 -0.00711 d4 3.13597 -0.00041 -0.00001 -0.00285 -0.00287 3.13310 d6 5.68865 -0.00016 0.00013 -0.00656 -0.00643 5.68222 d7 3.64992 0.00007 0.00014 -0.00734 -0.00720 3.64272 d8 1.52769 -0.00070 0.00010 -0.00721 -0.00710 1.52059 d10 3.19558 -0.00047 -0.00020 -0.02432 -0.02452 3.17106 d11 1.12070 -0.00010 -0.00015 -0.02516 -0.02531 1.09539 d12 5.33532 -0.00131 -0.00011 -0.02733 -0.02744 5.30788 d13 3.14857 -0.00002 -0.00001 -0.00250 -0.00250 3.14607 d14 3.14244 0.00009 0.00000 0.00015 0.00015 3.14258 d15 3.14002 0.00002 0.00000 -0.00024 -0.00024 3.13978 d16 3.14812 -0.00005 0.00000 -0.00025 -0.00025 3.14787 d17 3.14728 -0.00004 0.00000 0.00016 0.00016 3.14744 d18 3.47646 -0.00048 -0.00017 -0.00357 -0.00374 3.47272 d19 3.28321 -0.00005 -0.00006 -0.00218 -0.00224 3.28097 d20 1.19360 0.00003 -0.00004 -0.00171 -0.00176 1.19185 d21 5.34877 -0.00002 -0.00005 -0.00259 -0.00264 5.34613 d22 3.02510 0.00004 0.00013 0.00025 0.00038 3.02547 d23 0.96037 0.00003 0.00012 0.00042 0.00054 0.96091 d24 5.11349 0.00005 0.00012 0.00059 0.00071 5.11419 d25 3.12057 -0.00004 0.00004 0.00002 0.00007 3.12064 d26 1.05170 -0.00027 0.00004 -0.00148 -0.00144 1.05026 d27 5.19455 0.00018 0.00002 0.00166 0.00168 5.19623 d28 3.20560 0.00005 0.00023 0.00358 0.00380 3.20941 d29 1.12701 0.00004 0.00022 0.00430 0.00452 1.13153 d30 5.27336 0.00003 0.00023 0.00443 0.00465 5.27801 d31 3.06994 0.00002 0.00020 -0.01589 -0.01569 3.05425 d32 0.99712 -0.00001 0.00020 -0.01561 -0.01541 0.98171 d33 5.14778 0.00003 0.00019 -0.01626 -0.01607 5.13171 d34 3.15045 0.00018 0.00027 -0.00655 -0.00628 3.14417 d35 1.08332 -0.00010 0.00031 -0.00805 -0.00774 1.07558 d36 5.22872 0.00004 0.00028 -0.00680 -0.00652 5.22221 d37 2.05530 0.00000 -0.00002 0.02778 0.02776 2.08306 d38 6.25109 0.00000 -0.00002 0.02859 0.02857 6.27966 d39 4.16524 0.00000 -0.00002 0.02788 0.02786 4.19311 d5 5.48405 0.00023 -0.00058 -0.00628 -0.00686 5.47719 d9 1.57080 -0.00961 0.00000 0.00000 0.00000 1.57080 Item Value Threshold Converged? Maximum Force 0.001907 0.002500 YES RMS Force 0.000325 0.001667 YES Maximum Displacement 0.028570 0.010000 NO RMS Displacement 0.006842 0.006667 NO Predicted change in Energy=-3.860825D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.362972( 1) 3 3 N 2 1.344786( 2) 1 121.510( 42) 4 4 C 3 1.348283( 3) 2 119.555( 43) 1 -0.052( 82) 0 5 5 C 4 1.360546( 4) 3 121.411( 44) 2 0.131( 83) 0 6 6 C 1 1.403858( 5) 2 120.636( 45) 3 -0.407( 84) 0 7 7 C 6 1.491038( 6) 1 122.549( 46) 2 179.513( 85) 0 8 8 Si 7 1.935979( 7) 6 115.766( 47) 1 313.820( 86) 0 9 9 C 8 1.885909( 8) 7 108.442( 48) 6 325.567( 87) 0 10 10 C 8 1.879447( 9) 7 107.259( 49) 6 208.713( 88) 0 11 11 C 8 1.884148( 10) 7 112.737( 50) 6 87.123( 89) 0 12 12 Si 7 1.950930( 11) 6 108.752( 51) 1 90.000( 90) 0 13 13 C 12 1.877593( 12) 7 110.095( 52) 6 181.688( 91) 0 14 14 C 12 1.883513( 13) 7 107.195( 53) 6 62.761( 92) 0 15 15 C 12 1.881267( 14) 7 110.344( 54) 6 304.119( 93) 0 16 16 C 3 1.494539( 15) 2 121.030( 55) 1 180.257( 94) 0 17 17 H 1 1.067540( 16) 2 118.778( 56) 3 180.057( 95) 0 18 18 H 2 1.068706( 17) 1 121.702( 57) 6 179.896( 96) 0 19 19 H 4 1.069551( 18) 3 116.572( 58) 2 180.360( 97) 0 20 20 H 5 1.068782( 19) 4 119.050( 59) 3 180.335( 98) 0 21 21 H 7 1.093890( 20) 6 107.016( 60) 1 198.972( 99) 0 22 22 H 9 1.088336( 21) 8 109.550( 61) 7 187.986(100) 0 23 23 H 9 1.086428( 22) 8 113.538( 62) 7 68.288(101) 0 24 24 H 9 1.088315( 23) 8 111.357( 63) 7 306.311(102) 0 25 25 H 10 1.088528( 24) 8 109.477( 64) 7 173.347(103) 0 26 26 H 10 1.088261( 25) 8 111.584( 65) 7 55.056(104) 0 27 27 H 10 1.084909( 26) 8 113.405( 66) 7 293.022(105) 0 28 28 H 11 1.088565( 27) 8 109.154( 67) 7 178.799(106) 0 29 29 H 11 1.086742( 28) 8 112.487( 68) 7 60.176(107) 0 30 30 H 11 1.087823( 29) 8 113.463( 69) 7 297.722(108) 0 31 31 H 13 1.088560( 30) 12 109.020( 70) 7 183.885(109) 0 32 32 H 13 1.085937( 31) 12 113.087( 71) 7 64.832(110) 0 33 33 H 13 1.087174( 32) 12 112.178( 72) 7 302.408(111) 0 34 34 H 14 1.088387( 33) 12 109.718( 73) 7 174.996(112) 0 35 35 H 14 1.088290( 34) 12 112.123( 74) 7 56.248(113) 0 36 36 H 14 1.087249( 35) 12 112.567( 75) 7 294.025(114) 0 37 37 H 15 1.088563( 36) 12 109.385( 76) 7 180.148(115) 0 38 38 H 15 1.087363( 37) 12 112.274( 77) 7 61.626(116) 0 39 39 H 15 1.086452( 38) 12 112.791( 78) 7 299.210(117) 0 40 40 H 16 1.079337( 39) 3 109.099( 79) 2 119.351(118) 0 41 41 H 16 1.077700( 40) 3 108.830( 80) 2 359.798(119) 0 42 42 H 16 1.079328( 41) 3 109.105( 81) 2 240.247(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.362972 3 7 0 1.146500 0.000000 2.065814 4 6 0 2.326470 -0.001065 1.413481 5 6 0 2.385248 0.000517 0.054206 6 6 0 1.207882 0.008584 -0.715378 7 6 0 1.257764 -0.001735 -2.205546 8 14 0 0.093865 -1.279500 -3.077710 9 6 0 -0.010371 -2.823856 -2.000328 10 6 0 0.902469 -1.747862 -4.708390 11 6 0 -1.637666 -0.600294 -3.378529 12 14 0 1.257622 1.841124 -2.845857 13 6 0 1.267969 1.871776 -4.723171 14 6 0 2.827265 2.655887 -2.197779 15 6 0 -0.236794 2.766399 -2.175221 16 6 0 1.134000 -0.005738 3.560290 17 1 0 -0.935690 0.000927 -0.513931 18 1 0 -0.909232 -0.004812 1.924583 19 1 0 3.207980 -0.007021 2.019157 20 1 0 3.341098 -0.005871 -0.423918 21 1 0 2.260924 -0.332436 -2.489979 22 1 0 -0.543395 -3.606688 -2.536551 23 1 0 -0.535285 -2.664090 -1.062636 24 1 0 0.979291 -3.211869 -1.766994 25 1 0 0.337977 -2.552951 -5.175373 26 1 0 1.916974 -2.113360 -4.561752 27 1 0 0.943294 -0.929789 -5.419809 28 1 0 -2.233857 -1.355139 -3.888176 29 1 0 -1.633535 0.282738 -4.011969 30 1 0 -2.168357 -0.346438 -2.463498 31 1 0 1.337509 2.904334 -5.060737 32 1 0 0.367091 1.452139 -5.160871 33 1 0 2.121294 1.340697 -5.137584 34 1 0 2.913679 3.661752 -2.604417 35 1 0 3.723080 2.114319 -2.495430 36 1 0 2.832151 2.749438 -1.114573 37 1 0 -0.222860 3.790604 -2.543701 38 1 0 -0.234615 2.820772 -1.089221 39 1 0 -1.179534 2.326963 -2.489095 40 1 0 1.633029 -0.894932 3.914230 41 1 0 0.111103 -0.005832 3.899580 42 1 0 1.635077 0.879502 3.921150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362972 0.000000 3 N 2.362636 1.344786 0.000000 4 C 2.722203 2.327018 1.348283 0.000000 5 C 2.385863 2.720712 2.362427 1.360546 0.000000 6 C 1.403858 2.403869 2.781882 2.404864 1.406597 7 C 2.538977 3.783687 4.272809 3.773524 2.525412 8 Si 3.334401 4.622292 5.403795 5.175878 4.086292 9 C 3.460576 4.391589 5.083899 5.008299 4.235232 10 C 5.102784 6.382077 7.000315 6.523525 5.285621 11 C 3.802205 5.052142 6.144331 6.247944 5.322451 12 Si 3.615281 4.762939 5.246580 4.762148 3.615209 13 C 5.236376 6.492490 7.043338 6.502803 5.251024 14 C 4.458407 5.265559 5.296879 4.511251 3.509673 15 C 3.527127 4.497537 5.249080 5.206531 4.415377 16 C 3.736529 2.472690 1.494539 2.455768 3.722671 17 H 1.067540 2.097208 3.315208 3.789011 3.369185 18 H 2.128555 1.068706 2.060584 3.275821 3.788395 19 H 3.790538 3.274410 2.062020 1.069551 2.130253 20 H 3.367889 3.788924 3.318895 2.098935 1.068782 21 H 3.379687 4.479678 4.701883 3.918048 2.568889 22 H 4.442698 5.339452 6.086518 6.069546 5.319859 23 H 2.917722 3.642455 4.439930 4.627364 4.108160 24 H 3.794388 4.590403 5.003447 4.715885 3.951318 25 H 5.780681 7.027214 7.720496 7.340247 6.169280 26 H 5.380581 6.575973 6.998896 6.350817 5.098512 27 H 5.579305 6.910892 7.545883 7.033460 5.736684 28 H 4.684488 5.865243 6.979485 7.123037 6.222243 29 H 4.340999 5.624799 6.689393 6.722922 5.723988 30 H 3.300093 4.411764 5.623430 5.945899 5.214837 31 H 5.986246 7.175522 7.698011 7.164836 5.974324 32 H 5.373830 6.693578 7.412230 7.012351 5.777300 33 H 5.717703 6.968111 7.391659 6.690207 5.368467 34 H 5.355459 6.134992 6.192125 5.468505 4.555453 35 H 4.955687 5.763586 5.649252 4.658857 3.571917 36 H 4.101556 4.660334 4.529425 3.769886 3.020320 37 H 4.570423 5.447976 6.123027 6.044430 5.283570 38 H 3.032854 3.745003 4.451795 4.559105 4.015587 39 H 3.605780 4.652362 5.618931 5.739501 4.958669 40 H 4.334614 3.158576 2.110510 2.744741 4.033292 41 H 3.901167 2.539047 2.105892 3.329949 4.467513 42 H 4.338481 3.160898 2.110569 2.746239 4.035917 6 7 8 9 10 6 C 0.000000 7 C 1.491038 0.000000 8 Si 2.912183 1.935979 0.000000 9 C 3.340353 3.100750 1.885909 0.000000 10 C 4.372931 3.072364 1.879447 3.053628 0.000000 11 C 3.944649 3.180829 1.884148 3.080870 3.088321 12 Si 2.810626 1.950930 3.338620 4.907624 4.059062 13 C 4.420125 3.138246 3.743876 5.576468 3.638075 14 C 3.439204 3.086479 4.871655 6.174039 5.422270 15 C 3.438572 3.145980 4.158500 5.597572 5.300322 16 C 4.276329 5.767165 6.838669 6.338126 8.453382 17 H 2.153030 2.769983 3.045067 3.323400 4.902099 18 H 3.384042 4.664101 5.258704 4.915271 7.093435 19 H 3.387966 4.653115 6.106961 5.869293 7.321598 20 H 2.153083 2.741258 4.382837 4.653865 5.228589 21 H 2.091507 1.093890 2.436904 3.406716 2.961449 22 H 4.410650 4.043442 2.472803 1.088336 3.203536 23 H 3.209736 3.407257 2.524568 1.086428 4.024691 24 H 3.395508 3.251897 2.497200 1.088315 3.286492 25 H 5.216297 4.021764 2.466061 3.205565 1.088528 26 H 4.449725 3.231907 2.494279 3.283346 1.088261 27 H 4.804397 3.360307 2.515801 4.023658 1.084909 28 H 4.875649 4.105406 2.465941 3.265730 3.265505 29 H 4.360771 3.421067 2.509449 4.041322 3.322598 30 H 3.818502 3.453066 2.522996 3.317986 4.053826 31 H 5.223439 4.074766 4.794113 6.632877 4.685759 32 H 4.749020 3.411890 3.446167 5.330633 3.275878 33 H 4.707946 3.338361 3.901151 5.632928 3.347975 34 H 4.452398 4.040086 5.708882 7.139896 6.142930 35 H 3.732147 3.261825 5.002825 6.210423 5.269675 36 H 3.210901 3.352294 5.252091 6.318711 6.071647 37 H 4.437732 4.085148 5.107978 6.640143 6.052012 38 H 3.182602 3.382295 4.568831 5.722083 5.938330 39 H 3.771035 3.382847 3.869701 5.304411 5.085686 40 H 4.736070 6.195989 7.169668 6.434556 8.695446 41 H 4.743518 6.211876 7.092609 6.539490 8.818054 42 H 4.736917 6.201237 7.484695 7.175393 9.050344 11 12 13 14 15 11 C 0.000000 12 Si 3.824521 0.000000 13 C 4.044986 1.877593 0.000000 14 C 5.650885 1.883513 3.069827 0.000000 15 C 3.839924 1.881267 3.091393 3.066135 0.000000 16 C 7.495521 6.668200 8.494629 6.565573 6.516126 17 H 3.010010 3.692536 5.106260 4.903467 3.300936 18 H 5.385927 5.555163 7.242542 6.167219 4.994014 19 H 7.277862 5.557688 7.263092 5.001856 6.095173 20 H 5.819893 3.690264 5.129034 3.239685 4.853231 21 H 4.007527 2.420254 3.291148 3.055519 3.992549 22 H 3.308287 5.746128 6.170569 7.120109 6.390680 23 H 3.292090 5.166367 6.101256 6.395111 5.551320 24 H 4.033092 5.174375 5.887764 6.166939 6.114344 25 H 3.308275 5.057696 4.543962 6.495738 6.134066 26 H 4.040402 4.360847 4.040863 5.400251 5.843483 27 H 3.307075 3.794996 2.905079 5.175703 5.057842 28 H 1.088565 4.846953 4.834561 6.675382 4.889739 29 H 1.086742 3.485280 3.383723 5.368600 3.390147 30 H 1.087823 4.082765 4.672787 5.834450 3.674751 31 H 4.895294 2.458148 1.088560 3.236917 3.289933 32 H 3.377614 2.510706 1.085937 4.035019 3.317538 33 H 4.581648 2.499673 1.087174 3.297055 4.045837 34 H 6.283234 2.472954 3.225134 1.088387 3.303233 35 H 6.073432 2.505177 3.324037 1.088290 4.025959 36 H 6.027061 2.510283 4.029756 1.087249 3.247104 37 H 4.688134 2.466495 3.264132 3.272692 1.088563 38 H 4.348928 2.504446 4.045237 3.260552 1.087363 39 H 3.093512 2.510588 3.344931 4.030818 1.086452 40 H 7.998037 7.302445 9.077039 7.168763 7.347312 41 H 7.508825 7.087078 8.900314 7.186103 6.686517 42 H 8.135476 6.845405 8.708827 6.482140 6.650566 16 17 18 19 20 16 C 0.000000 17 H 4.569785 0.000000 18 H 2.617315 2.438664 0.000000 19 H 2.583890 4.856603 4.118299 0.000000 20 H 4.554689 4.277740 4.856003 2.446700 0.000000 21 H 6.162989 3.772828 5.444775 4.618995 2.354151 22 H 7.276809 4.154487 5.745351 6.912661 5.702489 23 H 5.587914 2.750221 4.016848 5.528969 4.743462 24 H 6.219579 3.944537 5.242087 5.438110 4.202429 25 H 9.134208 5.465671 7.645778 8.153523 6.171116 26 H 8.427495 5.384491 7.382814 7.029347 4.857088 27 H 9.029530 5.335208 7.630697 7.830614 5.618008 28 H 8.285106 3.861305 6.112788 8.144175 6.700875 29 H 8.067314 3.578082 5.987482 7.739425 6.140389 30 H 6.878056 2.332583 4.577920 7.008167 5.884723 31 H 9.101210 5.854114 7.893394 7.880327 5.829558 32 H 8.875370 5.039574 7.345431 7.858282 5.780072 33 H 8.856672 5.702482 7.801838 7.363163 5.051713 34 H 7.390626 5.708714 6.969231 5.909648 4.288207 35 H 6.918794 5.486064 6.744297 5.014669 2.988691 36 H 5.685864 4.702309 5.551604 4.190415 2.885786 37 H 7.315189 4.357723 5.902699 6.856551 5.622144 38 H 5.610723 2.962093 4.185934 5.432300 4.606328 39 H 6.883966 3.061238 4.999079 6.709851 5.490281 40 H 1.079337 5.197066 3.348746 2.619190 4.746310 41 H 1.077700 4.535956 2.222993 3.623071 5.396805 42 H 1.079328 5.201027 3.352880 2.622503 4.751212 21 22 23 24 25 21 H 0.000000 22 H 4.311276 0.000000 23 H 3.910588 1.749566 0.000000 24 H 3.233639 1.751192 1.757875 0.000000 25 H 3.979919 2.974989 4.205894 3.530227 0.000000 26 H 2.753585 3.519216 4.308212 3.145893 1.750144 27 H 3.267551 4.205855 4.917210 4.307232 1.749518 28 H 4.817046 3.123144 3.547136 4.274480 3.115439 29 H 4.226311 4.300337 4.311439 4.907041 3.644380 30 H 4.429382 3.643497 3.162412 4.313178 4.301707 31 H 4.235348 7.232062 7.106301 6.955933 5.549250 32 H 3.728938 5.771289 5.878193 5.800531 4.005223 33 H 3.135073 6.192137 6.300867 5.778486 4.282773 34 H 4.048793 8.048987 7.368088 7.189562 7.201847 35 H 2.850358 7.136835 6.558945 6.035501 6.358021 36 H 3.422863 7.335985 6.375626 6.276618 7.129259 37 H 4.813682 7.404237 6.629799 7.147243 6.890641 38 H 4.258234 6.595631 5.493161 6.190776 6.775057 39 H 4.348466 5.967842 5.230722 5.988374 5.773430 40 H 6.459454 7.328234 5.709702 6.170242 9.329902 41 H 6.749434 7.403938 5.666369 6.568294 9.428364 42 H 6.554620 8.159261 6.488886 7.037354 9.808717 26 27 28 29 30 26 H 0.000000 27 H 1.756462 0.000000 28 H 4.272939 3.552620 0.000000 29 H 4.318525 3.176835 1.748814 0.000000 30 H 4.920835 4.331564 1.746847 1.754896 0.000000 31 H 5.075630 3.871026 5.680903 4.098754 5.440981 32 H 3.933683 2.464273 4.033050 2.586500 4.115726 33 H 3.507683 2.573411 5.272181 4.060176 5.329003 34 H 6.178713 5.735076 7.301668 5.837474 6.473990 35 H 5.040334 5.054285 7.032920 5.860708 6.384777 36 H 6.030538 5.969887 7.085539 5.867015 6.033998 37 H 6.596075 5.649250 5.685982 4.055976 4.572364 38 H 6.405737 5.848775 5.410115 4.115951 3.957173 39 H 5.796614 4.868462 4.077609 2.589231 2.850527 40 H 8.567815 9.359553 8.720214 8.653437 7.444917 41 H 8.904885 9.401981 8.244307 8.106765 6.767622 42 H 8.999795 9.539687 8.997102 8.600833 7.532116 31 32 33 34 35 31 H 0.000000 32 H 1.749459 0.000000 33 H 1.750768 1.757894 0.000000 34 H 3.015212 4.231189 3.525919 0.000000 35 H 3.591082 4.336556 3.185150 1.749731 0.000000 36 H 4.222577 4.912436 4.321398 1.748885 1.761788 37 H 3.091228 3.558938 4.269113 3.139772 4.287505 38 H 4.272176 4.337457 4.912247 3.593720 4.259090 39 H 3.644476 3.208699 4.345421 4.306896 4.907227 40 H 9.750476 9.458795 9.336582 8.055817 7.382929 41 H 9.500548 9.180576 9.355444 7.975436 7.644447 42 H 9.212100 9.187971 9.083488 7.208243 6.859812 36 37 38 39 40 36 H 0.000000 37 H 3.529805 0.000000 38 H 3.067700 1.748206 0.000000 39 H 4.261621 1.749415 1.759649 0.000000 40 H 6.325202 8.191669 6.506079 7.700239 0.000000 41 H 6.335404 7.486009 5.744332 6.922633 1.762660 42 H 5.503467 7.329444 5.689297 7.149015 1.774448 41 42 41 H 0.000000 42 H 1.762606 0.000000 Interatomic angles: C1-C2-N3=121.5097 C2-N3-C4=119.5548 N3-C4-C5=121.4115 C2-C1-C6=120.6358 C1-C6-C7=122.5492 C6-C7-Si8=115.7659 C7-Si8-C9=108.4418 C7-Si8-C10=107.2592 C9-Si8-C10=108.3834 C7-Si8-C11=112.7369 C9-Si8-C11=109.6098 C10-Si8-C11=110.2852 C6-C7-Si12=108.7522 Si8-C7-Si12=118.3949 C7-Si12-C13=110.0951 C7-Si12-C14=107.1949 C13-Si12-C14=109.4129 C7-Si12-C15=110.3435 C13-Si12-C15=110.6572 C14-Si12-C15=109.0613 C2-N3-C16=121.0302 C4-N3-C16=119.4143 C2-C1-H17=118.778 C6-C1-H17=120.5846 C1-C2-H18=121.7023 N3-C2-H18=116.7874 N3-C4-H19=116.5718 C5-C4-H19=122.0163 C4-C5-H20=119.0496 C6-C7-H21=107.0161 Si8-C7-H21=103.5715 Si12-C7-H21=101.5542 Si8-C9-H22=109.5496 Si8-C9-H23=113.5376 H22-C9-H23=107.1212 Si8-C9-H24=111.357 H22-C9-H24=107.1307 H23-C9-H24=107.863 Si8-C10-H25=109.4765 Si8-C10-H26=111.5838 H25-C10-H26=107.0281 Si8-C10-H27=113.4048 H25-C10-H27=107.2116 H26-C10-H27=107.8502 Si8-C11-H28=109.1535 Si8-C11-H29=112.4874 H28-C11-H29=107.0158 Si8-C11-H30=113.463 H28-C11-H30=106.7651 H29-C11-H30=107.6097 Si12-C13-H31=109.0198 Si12-C13-H32=113.0866 H31-C13-H32=107.1308 Si12-C13-H33=112.1775 H31-C13-H33=107.1586 H32-C13-H33=107.983 Si12-C14-H34=109.7179 Si12-C14-H35=112.1232 H34-C14-H35=106.9994 Si12-C14-H36=112.5671 H34-C14-H36=106.9986 H35-C14-H36=108.156 Si12-C15-H37=109.3854 Si12-C15-H38=112.274 H37-C15-H38=106.918 Si12-C15-H39=112.7911 H37-C15-H39=107.0898 H38-C15-H39=108.0894 N3-C16-H40=109.0993 N3-C16-H41=108.8296 H40-C16-H41=109.6045 N3-C16-H42=109.1045 H40-C16-H42=110.5734 H41-C16-H42=109.6002 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.398192 -0.548341 0.850643 2 6 0 2.750939 -0.586069 1.012954 3 7 0 3.586297 -0.147214 0.054813 4 6 0 3.080692 0.341557 -1.095550 5 6 0 1.738643 0.404128 -1.310199 6 6 0 0.833154 -0.037826 -0.328732 7 6 0 -0.639609 0.013908 -0.555646 8 14 0 -1.616423 -1.597913 -0.113061 9 6 0 -0.524979 -3.084355 -0.507897 10 6 0 -3.127175 -1.658654 -1.229421 11 6 0 -2.138333 -1.659467 1.696313 12 14 0 -1.316507 1.720017 0.105511 13 6 0 -3.179181 1.804202 -0.115190 14 6 0 -0.502940 3.076029 -0.917700 15 6 0 -0.851276 1.951808 1.913549 16 6 0 5.068187 -0.198836 0.241848 17 1 0 0.775642 -0.907305 1.640085 18 1 0 3.199171 -0.969486 1.904140 19 1 0 3.787899 0.671715 -1.826845 20 1 0 1.379124 0.793609 -2.238286 21 1 0 -0.793922 0.119800 -1.633408 22 1 0 -1.103664 -3.999822 -0.400579 23 1 0 0.339006 -3.173764 0.144683 24 1 0 -0.165745 -3.050699 -1.534663 25 1 0 -3.640422 -2.609011 -1.094167 26 1 0 -2.851506 -1.592040 -2.280078 27 1 0 -3.846717 -0.873118 -1.023948 28 1 0 -2.698860 -2.575279 1.875393 29 1 0 -2.786348 -0.831241 1.970404 30 1 0 -1.299644 -1.664353 2.389088 31 1 0 -3.529039 2.787382 0.194520 32 1 0 -3.712446 1.071720 0.483440 33 1 0 -3.476008 1.670208 -1.152439 34 1 0 -0.918724 4.043410 -0.642229 35 1 0 -0.678539 2.946179 -1.983852 36 1 0 0.570627 3.133711 -0.755717 37 1 0 -1.238312 2.905963 2.266765 38 1 0 0.225618 1.972435 2.062649 39 1 0 -1.266230 1.181025 2.557044 40 1 0 5.499409 -0.823834 -0.525221 41 1 0 5.282001 -0.617214 1.211734 42 1 0 5.466687 0.802543 0.183648 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5593499 0.3066130 0.2433503 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1427.4689479263 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.67989279 A.U. after 10 cycles Convg = 0.6554D-08 -V/T = 2.0050 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000049165 0.004382366 -0.000013396 2 6 -0.000004071 -0.000004669 0.000002595 3 7 0.000040824 0.000005820 0.000002317 4 6 -0.000000041 -0.000008405 0.000007290 5 6 -0.000022157 0.000020050 -0.000013472 6 6 -0.000875937 -0.006702882 0.000019608 7 6 0.003508014 0.002284176 0.000142539 8 14 0.000106831 -0.000085939 -0.000019289 9 6 -0.000004519 0.000015408 0.000009839 10 6 -0.000010226 -0.000008890 -0.000003373 11 6 0.000022881 0.000013268 -0.000002327 12 14 -0.002692636 -0.000070913 -0.000099402 13 6 0.000050125 -0.000001197 0.000011372 14 6 -0.000008498 0.000021555 0.000015016 15 6 -0.000008819 -0.000054920 -0.000016256 16 6 -0.000024934 0.000002153 -0.000004224 17 1 0.000012374 0.000005849 0.000020401 18 1 -0.000002272 -0.000004948 0.000004104 19 1 -0.000002237 0.000003415 -0.000005219 20 1 -0.000002973 0.000027093 0.000001670 21 1 0.000051758 0.000163134 -0.000002177 22 1 -0.000011700 0.000004352 0.000005238 23 1 0.000003779 0.000038364 0.000019301 24 1 0.000000024 -0.000004456 -0.000007322 25 1 -0.000008811 0.000010747 -0.000009299 26 1 -0.000005448 -0.000018636 0.000001723 27 1 0.000018408 -0.000005755 0.000013988 28 1 -0.000008533 0.000009845 -0.000000477 29 1 0.000016303 0.000079163 -0.000018758 30 1 -0.000013778 0.000013389 -0.000031457 31 1 0.000034660 -0.000003121 -0.000000283 32 1 -0.000050343 0.000020723 0.000004565 33 1 -0.000019238 -0.000038941 -0.000005506 34 1 -0.000003511 0.000003794 0.000012953 35 1 0.000014623 0.000037789 -0.000025496 36 1 0.000007974 -0.000075065 0.000020581 37 1 -0.000033437 -0.000018511 -0.000050490 38 1 0.000030109 -0.000025403 0.000023283 39 1 -0.000053921 -0.000028546 -0.000009536 40 1 0.000001550 0.000003757 -0.000000997 41 1 -0.000006773 -0.000000013 0.000003053 42 1 0.000003742 -0.000005001 -0.000002680 ------------------------------------------------------------------- Cartesian Forces: Max 0.006702882 RMS 0.000844267 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000006( 1) 3 N 2 -0.000017( 2) 1 -0.000070( 42) 4 C 3 -0.000019( 3) 2 -0.000127( 43) 1 0.000245( 82) 0 5 C 4 0.000011( 4) 3 -0.000066( 44) 2 0.000101( 83) 0 6 C 1 0.000022( 5) 2 -0.000049( 45) 3 0.000244( 84) 0 7 C 6 0.000036( 6) 1 0.000117( 46) 2 0.000099( 85) 0 8 Si 7 -0.000084( 7) 6 0.000293( 47) 1 0.000587( 86) 0 9 C 8 -0.000028( 8) 7 -0.000152( 48) 6 0.000176( 87) 0 10 C 8 0.000000( 9) 7 0.000061( 49) 6 0.000091( 88) 0 11 C 8 0.000035( 10) 7 -0.000331( 50) 6 0.000351( 89) 0 12 Si 7 -0.000181( 11) 6 0.000138( 51) 1 -0.009899( 90) 0 13 C 12 -0.000010( 12) 7 -0.000095( 52) 6 0.000072( 91) 0 14 C 12 0.000012( 13) 7 -0.000112( 53) 6 -0.000014( 92) 0 15 C 12 -0.000029( 14) 7 -0.000399( 54) 6 -0.000303( 93) 0 16 C 3 -0.000005( 15) 2 -0.000066( 55) 1 -0.000006( 94) 0 17 H 1 -0.000021( 16) 2 -0.000024( 56) 3 0.000010( 95) 0 18 H 2 0.000004( 17) 1 0.000005( 57) 6 0.000008( 96) 0 19 H 4 -0.000005( 18) 3 0.000006( 58) 2 -0.000006( 97) 0 20 H 5 -0.000004( 19) 4 0.000000( 59) 3 -0.000048( 98) 0 21 H 7 -0.000001( 20) 6 0.000007( 60) 1 -0.000338( 99) 0 22 H 9 0.000000( 21) 8 0.000000( 61) 7 -0.000026( 100) 0 23 H 9 0.000020( 22) 8 -0.000064( 62) 7 -0.000040( 101) 0 24 H 9 0.000000( 23) 8 -0.000001( 63) 7 -0.000016( 102) 0 25 H 10 0.000001( 24) 8 0.000003( 64) 7 0.000032( 103) 0 26 H 10 0.000001( 25) 8 0.000001( 65) 7 0.000037( 104) 0 27 H 10 -0.000013( 26) 8 0.000005( 66) 7 0.000037( 105) 0 28 H 11 -0.000002( 27) 8 0.000026( 67) 7 -0.000003( 106) 0 29 H 11 0.000075( 28) 8 -0.000027( 68) 7 -0.000061( 107) 0 30 H 11 -0.000017( 29) 8 0.000065( 69) 7 0.000016( 108) 0 31 H 13 -0.000001( 30) 12 0.000001( 70) 7 0.000068( 109) 0 32 H 13 0.000032( 31) 12 -0.000038( 71) 7 0.000076( 110) 0 33 H 13 0.000006( 32) 12 0.000006( 72) 7 0.000082( 111) 0 34 H 14 -0.000002( 33) 12 0.000008( 73) 7 0.000026( 112) 0 35 H 14 0.000000( 34) 12 0.000044( 74) 7 0.000082( 113) 0 36 H 14 0.000014( 35) 12 -0.000054( 75) 7 0.000137( 114) 0 37 H 15 -0.000001( 36) 12 -0.000001( 76) 7 0.000123( 115) 0 38 H 15 0.000022( 37) 12 -0.000081( 77) 7 -0.000014( 116) 0 39 H 15 0.000061( 38) 12 0.000004( 78) 7 0.000017( 117) 0 40 H 16 -0.000003( 39) 3 0.000000( 79) 2 0.000006( 118) 0 41 H 16 0.000007( 40) 3 0.000002( 80) 2 0.000000( 119) 0 42 H 16 -0.000003( 41) 3 -0.000004( 81) 2 -0.000011( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.009898608 RMS 0.000910417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 4 out of a maximum of 130 on scan point 2 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 3 4 Trust test= 9.44D-01 RLast= 7.49D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00003 0.00217 0.00368 0.00397 0.00437 Eigenvalues --- 0.00501 0.00688 0.01406 0.02358 0.03623 Eigenvalues --- 0.04095 0.07147 0.07618 0.07726 0.07824 Eigenvalues --- 0.07875 0.07920 0.07984 0.08052 0.08113 Eigenvalues --- 0.08172 0.08210 0.08407 0.08763 0.09009 Eigenvalues --- 0.09668 0.10259 0.11146 0.12195 0.15741 Eigenvalues --- 0.16430 0.16872 0.17751 0.18156 0.18322 Eigenvalues --- 0.18588 0.18840 0.19469 0.19742 0.20063 Eigenvalues --- 0.20131 0.20463 0.20591 0.21700 0.21889 Eigenvalues --- 0.22307 0.23044 0.24247 0.25683 0.28179 Eigenvalues --- 0.29300 0.29876 0.30157 0.30224 0.30279 Eigenvalues --- 0.31021 0.31324 0.31632 0.31785 0.32209 Eigenvalues --- 0.32350 0.32524 0.32734 0.32969 0.33261 Eigenvalues --- 0.33628 0.33725 0.34130 0.34281 0.34669 Eigenvalues --- 0.34792 0.35140 0.35284 0.36394 0.37226 Eigenvalues --- 0.37630 0.38227 0.38296 0.38336 0.38386 Eigenvalues --- 0.38410 0.38465 0.38486 0.38513 0.38557 Eigenvalues --- 0.38594 0.38744 0.38804 0.39022 0.39142 Eigenvalues --- 0.39231 0.39292 0.39459 0.39526 0.39825 Eigenvalues --- 0.40624 0.40854 0.41083 0.41240 0.41317 Eigenvalues --- 0.41619 0.43098 0.43499 0.44389 0.44688 Eigenvalues --- 0.46877 0.47304 0.49064 0.50078 0.51819 Eigenvalues --- 0.55623 0.56722 0.61117 0.62777 0.69827 Eigenvalues --- 0.79560 1.97080 3.42392 24.156281000.00000 RFO step: Lambda=-6.97494795D-05. Quartic linear search produced a step of -0.03843. Maximum step size ( 0.600) exceeded in Quadratic search. -- Step size scaled by 0.816 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57564 -0.00001 0.00000 0.00007 0.00007 2.57572 r2 2.54128 -0.00002 0.00000 -0.00030 -0.00030 2.54098 r3 2.54789 -0.00002 -0.00001 0.00035 0.00034 2.54823 r4 2.57106 0.00001 0.00001 -0.00026 -0.00026 2.57080 r5 2.65291 0.00002 0.00000 -0.00009 -0.00009 2.65282 r6 2.81765 0.00004 0.00003 -0.00116 -0.00113 2.81652 r7 3.65847 -0.00008 0.00000 0.00089 0.00088 3.65935 r8 3.56385 -0.00003 0.00000 -0.00061 -0.00061 3.56324 r9 3.55164 0.00000 0.00001 -0.00022 -0.00022 3.55142 r10 3.56052 0.00003 0.00001 0.00041 0.00041 3.56094 r11 3.68672 -0.00018 -0.00001 -0.00096 -0.00098 3.68575 r12 3.54814 -0.00001 0.00001 0.00022 0.00023 3.54836 r13 3.55932 0.00001 0.00000 0.00044 0.00044 3.55976 r14 3.55508 -0.00003 -0.00001 -0.00067 -0.00068 3.55440 r15 2.82427 0.00000 0.00000 -0.00009 -0.00009 2.82418 r16 2.01736 -0.00002 0.00000 0.00025 0.00025 2.01761 r17 2.01956 0.00000 0.00000 -0.00010 -0.00010 2.01946 r18 2.02116 0.00000 0.00000 0.00011 0.00011 2.02126 r19 2.01970 0.00000 0.00000 -0.00001 -0.00001 2.01970 r20 2.06715 0.00000 -0.00002 -0.00001 -0.00003 2.06712 r21 2.05666 0.00000 0.00000 -0.00001 -0.00001 2.05664 r22 2.05305 0.00002 0.00000 -0.00004 -0.00004 2.05301 r23 2.05662 0.00000 0.00000 -0.00004 -0.00004 2.05658 r24 2.05702 0.00000 0.00000 -0.00008 -0.00008 2.05694 r25 2.05652 0.00000 0.00000 -0.00001 -0.00001 2.05651 r26 2.05018 -0.00001 0.00000 0.00036 0.00036 2.05054 r27 2.05709 0.00000 0.00001 -0.00004 -0.00004 2.05705 r28 2.05364 0.00008 -0.00001 0.00007 0.00007 2.05371 r29 2.05569 -0.00002 -0.00001 0.00007 0.00006 2.05575 r30 2.05708 0.00000 0.00000 -0.00005 -0.00005 2.05703 r31 2.05212 0.00003 0.00000 0.00026 0.00027 2.05239 r32 2.05446 0.00001 0.00000 0.00011 0.00011 2.05457 r33 2.05675 0.00000 0.00000 -0.00001 -0.00001 2.05675 r34 2.05657 0.00000 0.00000 0.00003 0.00002 2.05659 r35 2.05460 0.00001 0.00001 0.00001 0.00001 2.05462 r36 2.05709 0.00000 0.00000 0.00002 0.00002 2.05711 r37 2.05482 0.00002 0.00000 0.00036 0.00035 2.05517 r38 2.05310 0.00006 -0.00001 -0.00041 -0.00042 2.05268 r39 2.03965 0.00000 0.00000 -0.00085 -0.00085 2.03880 r40 2.03656 0.00001 0.00000 -0.00013 -0.00013 2.03643 r41 2.03963 0.00000 0.00000 0.00099 0.00099 2.04062 a1 2.12074 -0.00007 0.00000 -0.00011 -0.00011 2.12063 a2 2.08662 -0.00013 0.00000 0.00000 0.00000 2.08662 a3 2.11903 -0.00007 -0.00001 0.00007 0.00006 2.11909 a4 2.10549 -0.00005 0.00000 0.00024 0.00024 2.10574 a5 2.13889 0.00012 0.00008 -0.00020 -0.00012 2.13877 a6 2.02050 0.00029 0.00007 0.00632 0.00640 2.02689 a7 1.89267 -0.00015 -0.00008 0.00343 0.00335 1.89602 a8 1.87203 0.00006 -0.00004 -0.00348 -0.00352 1.86850 a9 1.96763 -0.00033 0.00020 -0.00047 -0.00027 1.96736 a10 1.89808 0.00014 -0.00004 0.00077 0.00074 1.89882 a11 1.92152 -0.00009 0.00005 -0.00489 -0.00484 1.91668 a12 1.87090 -0.00011 -0.00011 0.00087 0.00076 1.87167 a13 1.92586 -0.00040 0.00006 -0.00027 -0.00021 1.92565 a14 2.11238 -0.00007 -0.00001 0.00181 0.00180 2.11418 a15 2.07307 -0.00002 -0.00001 -0.00005 -0.00006 2.07300 a16 2.12411 0.00000 0.00000 -0.00013 -0.00014 2.12397 a17 2.03456 0.00001 0.00001 -0.00029 -0.00029 2.03427 a18 2.07781 0.00000 0.00000 0.00006 0.00006 2.07787 a19 1.86778 0.00001 0.00003 0.00000 0.00003 1.86781 a20 1.91200 0.00000 0.00003 0.00007 0.00010 1.91210 a21 1.98160 -0.00006 -0.00003 -0.00075 -0.00078 1.98083 a22 1.94355 0.00000 -0.00002 0.00008 0.00006 1.94361 a23 1.91073 0.00000 0.00000 0.00193 0.00193 1.91265 a24 1.94750 0.00000 0.00000 -0.00130 -0.00130 1.94620 a25 1.97929 0.00001 -0.00001 -0.00104 -0.00105 1.97824 a26 1.90509 0.00003 -0.00011 0.00013 0.00002 1.90511 a27 1.96328 -0.00003 0.00005 0.00018 0.00023 1.96351 a28 1.98030 0.00007 0.00007 0.00017 0.00024 1.98054 a29 1.90275 0.00000 0.00000 0.00116 0.00117 1.90392 a30 1.97373 -0.00004 0.00003 0.00024 0.00027 1.97400 a31 1.95787 0.00001 -0.00003 -0.00113 -0.00116 1.95671 a32 1.91494 0.00001 0.00003 0.00008 0.00011 1.91505 a33 1.95692 0.00004 -0.00002 -0.00006 -0.00008 1.95684 a34 1.96467 -0.00005 -0.00001 0.00001 0.00000 1.96466 a35 1.90913 0.00000 -0.00004 0.00111 0.00106 1.91020 a36 1.95955 -0.00008 -0.00004 -0.00315 -0.00318 1.95637 a37 1.96858 0.00000 0.00007 0.00157 0.00164 1.97022 a38 1.90414 0.00000 0.00000 -0.00192 -0.00191 1.90223 a39 1.89943 0.00000 0.00000 -0.00020 -0.00020 1.89923 a40 1.90423 0.00000 -0.00001 0.00222 0.00222 1.90645 d1 -0.00091 0.00025 -0.00001 0.00156 0.00155 0.00064 d2 0.00229 0.00010 0.00000 -0.00150 -0.00150 0.00079 d3 -0.00711 0.00024 0.00003 -0.00005 -0.00002 -0.00713 d4 3.13310 0.00010 0.00011 0.00290 0.00301 3.13611 d6 5.68222 0.00018 0.00025 0.04661 0.04686 5.72908 d7 3.64272 0.00009 0.00028 0.04358 0.04386 3.68658 d8 1.52059 0.00035 0.00027 0.04786 0.04813 1.56872 d10 3.17106 0.00007 0.00094 -0.02335 -0.02241 3.14865 d11 1.09539 -0.00001 0.00097 -0.02041 -0.01944 1.07596 d12 5.30788 -0.00030 0.00105 -0.02032 -0.01927 5.28861 d13 3.14607 -0.00001 0.00010 -0.02989 -0.02980 3.11628 d14 3.14258 0.00001 -0.00001 -0.00387 -0.00388 3.13871 d15 3.13978 0.00001 0.00001 0.00131 0.00132 3.14110 d16 3.14787 -0.00001 0.00001 -0.00122 -0.00121 3.14666 d17 3.14744 -0.00005 -0.00001 0.00080 0.00080 3.14824 d18 3.47272 -0.00034 0.00014 -0.00307 -0.00292 3.46979 d19 3.28097 -0.00003 0.00009 -0.01294 -0.01285 3.26812 d20 1.19185 -0.00004 0.00007 -0.01286 -0.01280 1.17905 d21 5.34613 -0.00002 0.00010 -0.01239 -0.01229 5.33384 d22 3.02547 0.00003 -0.00001 0.04598 0.04596 3.07144 d23 0.96091 0.00004 -0.00002 0.04497 0.04495 1.00587 d24 5.11419 0.00004 -0.00003 0.04654 0.04652 5.16071 d25 3.12064 0.00000 0.00000 0.00097 0.00096 3.12160 d26 1.05026 -0.00006 0.00006 0.00047 0.00052 1.05078 d27 5.19623 0.00002 -0.00006 0.00162 0.00156 5.19779 d28 3.20941 0.00007 -0.00015 0.02632 0.02617 3.23558 d29 1.13153 0.00008 -0.00017 0.02506 0.02489 1.15642 d30 5.27801 0.00008 -0.00018 0.02578 0.02561 5.30362 d31 3.05425 0.00003 0.00060 0.03364 0.03424 3.08850 d32 0.98171 0.00008 0.00059 0.03409 0.03468 1.01639 d33 5.13171 0.00014 0.00062 0.03471 0.03533 5.16704 d34 3.14417 0.00012 0.00024 0.00394 0.00419 3.14836 d35 1.07558 -0.00001 0.00030 0.00432 0.00462 1.08020 d36 5.22221 0.00002 0.00025 0.00526 0.00551 5.22772 d37 2.08306 0.00001 -0.00107 0.33401 0.33295 2.41601 d38 6.27966 0.00000 -0.00110 0.34371 0.34261 6.62227 d39 4.19311 -0.00001 -0.00107 0.33491 0.33384 4.52694 d5 5.47719 0.00059 0.00026 0.00411 0.00438 5.48157 d9 1.57080 -0.00990 0.00000 0.00000 0.00000 1.57080 Item Value Threshold Converged? Maximum Force 0.000587 0.002500 YES RMS Force 0.000112 0.001667 YES Maximum Displacement 0.342613 0.010000 NO RMS Displacement 0.054840 0.006667 NO Predicted change in Energy=-4.840865D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.363010( 1) 3 3 N 2 1.344630( 2) 1 121.503( 42) 4 4 C 3 1.348463( 3) 2 119.555( 43) 1 0.037( 82) 0 5 5 C 4 1.360410( 4) 3 121.415( 44) 2 0.046( 83) 0 6 6 C 1 1.403809( 5) 2 120.650( 45) 3 -0.409( 84) 0 7 7 C 6 1.490440( 6) 1 122.542( 46) 2 179.686( 85) 0 8 8 Si 7 1.936447( 7) 6 116.132( 47) 1 314.071( 86) 0 9 9 C 8 1.885586( 8) 7 108.634( 48) 6 328.252( 87) 0 10 10 C 8 1.879332( 9) 7 107.057( 49) 6 211.225( 88) 0 11 11 C 8 1.884366( 10) 7 112.721( 50) 6 89.881( 89) 0 12 12 Si 7 1.950413( 11) 6 108.794( 51) 1 90.000( 90) 0 13 13 C 12 1.877713( 12) 7 109.818( 52) 6 180.404( 91) 0 14 14 C 12 1.883744( 13) 7 107.239( 53) 6 61.648( 92) 0 15 15 C 12 1.880908( 14) 7 110.332( 54) 6 303.015( 93) 0 16 16 C 3 1.494492( 15) 2 121.133( 55) 1 178.550( 94) 0 17 17 H 1 1.067672( 16) 2 118.774( 56) 3 179.835( 95) 0 18 18 H 2 1.068652( 17) 1 121.694( 57) 6 179.972( 96) 0 19 19 H 4 1.069607( 18) 3 116.555( 58) 2 180.291( 97) 0 20 20 H 5 1.068777( 19) 4 119.053( 59) 3 180.381( 98) 0 21 21 H 7 1.093875( 20) 6 107.018( 60) 1 198.804( 99) 0 22 22 H 9 1.088329( 21) 8 109.555( 61) 7 187.249(100) 0 23 23 H 9 1.086405( 22) 8 113.493( 62) 7 67.555(101) 0 24 24 H 9 1.088296( 23) 8 111.360( 63) 7 305.606(102) 0 25 25 H 10 1.088486( 24) 8 109.587( 64) 7 175.980(103) 0 26 26 H 10 1.088258( 25) 8 111.509( 65) 7 57.632(104) 0 27 27 H 10 1.085100( 26) 8 113.345( 66) 7 295.687(105) 0 28 28 H 11 1.088545( 27) 8 109.155( 67) 7 178.855(106) 0 29 29 H 11 1.086776( 28) 8 112.501( 68) 7 60.206(107) 0 30 30 H 11 1.087857( 29) 8 113.477( 69) 7 297.812(108) 0 31 31 H 13 1.088534( 30) 12 109.087( 70) 7 185.385(109) 0 32 32 H 13 1.086077( 31) 12 113.102( 71) 7 66.258(110) 0 33 33 H 13 1.087234( 32) 12 112.111( 72) 7 303.875(111) 0 34 34 H 14 1.088384( 33) 12 109.724( 73) 7 176.958(112) 0 35 35 H 14 1.088303( 34) 12 112.119( 74) 7 58.235(113) 0 36 36 H 14 1.087256( 35) 12 112.567( 75) 7 296.049(114) 0 37 37 H 15 1.088574( 36) 12 109.446( 76) 7 180.388(115) 0 38 38 H 15 1.087548( 37) 12 112.092( 77) 7 61.891(116) 0 39 39 H 15 1.086232( 38) 12 112.885( 78) 7 299.526(117) 0 40 40 H 16 1.078887( 39) 3 108.990( 79) 2 138.427(118) 0 41 41 H 16 1.077630( 40) 3 108.818( 80) 2 379.428(119) 0 42 42 H 16 1.079850( 41) 3 109.231( 81) 2 259.375(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.363010 3 7 0 1.146444 0.000000 2.065645 4 6 0 2.326497 0.000753 1.413091 5 6 0 2.385196 0.002440 0.053949 6 6 0 1.207666 0.008612 -0.715647 7 6 0 1.256943 0.002080 -2.205258 8 14 0 0.089048 -1.262842 -3.091723 9 6 0 -0.098263 -2.782968 -1.991921 10 6 0 0.942973 -1.779128 -4.684253 11 6 0 -1.611181 -0.543125 -3.468635 12 14 0 1.259396 1.845633 -2.841982 13 6 0 1.308678 1.870830 -4.718879 14 6 0 2.812990 2.668038 -2.164866 15 6 0 -0.250979 2.762026 -2.196377 16 6 0 1.137007 0.032381 3.559756 17 1 0 -0.935835 -0.002701 -0.513936 18 1 0 -0.909255 -0.006038 1.924468 19 1 0 3.207956 -0.004134 2.018950 20 1 0 3.340994 -0.003220 -0.424279 21 1 0 2.260433 -0.326489 -2.490938 22 1 0 -0.645458 -3.555659 -2.528566 23 1 0 -0.640818 -2.587231 -1.071271 24 1 0 0.870444 -3.201621 -1.725982 25 1 0 0.352966 -2.546188 -5.182562 26 1 0 1.924433 -2.207294 -4.490051 27 1 0 1.069249 -0.963284 -5.388451 28 1 0 -2.210422 -1.292673 -3.982463 29 1 0 -1.560146 0.325050 -4.120364 30 1 0 -2.166012 -0.253234 -2.578939 31 1 0 1.406205 2.900385 -5.058600 32 1 0 0.409039 1.467282 -5.174247 33 1 0 2.159959 1.321455 -5.113319 34 1 0 2.882922 3.686969 -2.540991 35 1 0 3.718927 2.151509 -2.476119 36 1 0 2.813873 2.728285 -1.079280 37 1 0 -0.238786 3.786030 -2.565512 38 1 0 -0.263026 2.816504 -1.110260 39 1 0 -1.186563 2.316701 -2.522363 40 1 0 1.888957 -0.646740 3.930382 41 1 0 0.168480 -0.286677 3.908245 42 1 0 1.335994 1.039414 3.894965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363010 0.000000 3 N 2.362461 1.344630 0.000000 4 C 2.722024 2.327036 1.348463 0.000000 5 C 2.385807 2.720810 2.362506 1.360410 0.000000 6 C 1.403809 2.404027 2.781979 2.404863 1.406731 7 C 2.538321 3.783179 4.272332 3.773115 2.525267 8 Si 3.340876 4.631128 5.413991 5.186154 4.094934 9 C 3.423787 4.360061 5.075239 5.022218 4.255779 10 C 5.098698 6.373687 6.983396 6.500748 5.263511 11 C 3.862942 5.122078 6.207071 6.295424 5.355116 12 Si 3.615148 4.761764 5.244418 4.758984 3.612645 13 C 5.242181 6.496308 7.039609 6.491086 5.237334 14 C 4.440494 5.241874 5.271909 4.489193 3.494505 15 C 3.537775 4.512318 5.267486 5.224583 4.430430 16 C 3.737071 2.473768 1.494492 2.454396 3.721499 17 H 1.067672 2.097313 3.315137 3.788965 3.369238 18 H 2.128464 1.068652 2.060549 3.275919 3.788446 19 H 3.790403 3.274333 2.062045 1.069607 2.130306 20 H 3.367828 3.789018 3.319004 2.098845 1.068777 21 H 3.379485 4.479851 4.702129 3.918277 2.569087 22 H 4.410553 5.310715 6.079506 6.084180 5.339880 23 H 2.872635 3.609728 4.441656 4.655607 4.138753 24 H 3.739928 4.533202 4.970210 4.714771 3.965934 25 H 5.785033 7.032224 7.723289 7.340598 6.168186 26 H 5.360610 6.544762 6.960931 6.315394 5.073772 27 H 5.577330 6.903147 7.516477 6.983625 5.681906 28 H 4.734657 5.927145 7.036985 7.167188 6.252171 29 H 4.417818 5.710263 6.760029 6.769807 5.752799 30 H 3.377375 4.504963 5.710398 6.015268 5.264120 31 H 5.998257 7.185174 7.696401 7.151055 5.957741 32 H 5.393798 6.712373 7.423794 7.015723 5.777975 33 H 5.705935 6.953740 7.369599 6.660782 5.337714 34 H 5.325562 6.094768 6.150625 5.434386 4.534005 35 H 4.958888 5.761798 5.645731 4.657313 3.577511 36 H 4.065251 4.618030 4.484910 3.726779 2.982986 37 H 4.579617 5.461165 6.140073 6.061211 5.297397 38 H 3.038841 3.757518 4.472770 4.582727 4.035768 39 H 3.624549 4.676662 5.644453 5.761337 4.975003 40 H 4.408439 3.252357 2.108753 2.635800 3.961618 41 H 3.922365 2.566864 2.105652 3.311411 4.455672 42 H 4.246883 3.045662 2.112515 2.866986 4.114552 6 7 8 9 10 6 C 0.000000 7 C 1.490440 0.000000 8 Si 2.917814 1.936447 0.000000 9 C 3.335753 3.104608 1.885586 0.000000 10 C 4.360724 3.068663 1.879332 3.056226 0.000000 11 C 3.978600 3.181117 1.884366 3.080017 3.086929 12 Si 2.810449 1.950413 3.330871 4.897938 4.078355 13 C 4.416325 3.132602 3.735644 5.574372 3.668396 14 C 3.427805 3.087110 4.871421 6.182134 5.442569 15 C 3.449855 3.145030 4.137249 5.550864 5.313862 16 C 4.276053 5.766341 6.856967 6.346118 8.442920 17 H 2.153000 2.769272 3.046855 3.258198 4.906847 18 H 3.384047 4.663380 5.266720 4.869000 7.088709 19 H 3.388118 4.653001 6.118080 5.894073 7.294771 20 H 2.153166 2.741383 4.390565 4.691801 5.201128 21 H 2.090997 1.093875 2.439797 3.441911 2.942191 22 H 4.407354 4.047365 2.472581 1.088329 3.213435 23 H 3.206519 3.404696 2.523675 1.086405 4.026793 24 H 3.382320 3.262328 2.496936 1.088296 3.283309 25 H 5.216402 4.021839 2.467435 3.231077 1.088486 26 H 4.435101 3.247638 2.493180 3.265479 1.088258 27 H 4.774813 3.331647 2.515052 4.026258 1.085100 28 H 4.903953 4.105784 2.466145 3.262583 3.266963 29 H 4.399206 3.421686 2.509850 4.040687 3.318303 30 H 3.862916 3.452744 2.523401 3.319598 4.052960 31 H 5.221400 4.069892 4.789151 6.630871 4.717262 32 H 4.758639 3.417698 3.448605 5.333777 3.326312 33 H 4.687210 3.318585 3.879963 5.629297 3.358387 34 H 4.434938 4.041649 5.710487 7.144860 6.183461 35 H 3.741350 3.279447 5.021233 6.257352 5.294495 36 H 3.179426 3.335274 5.234854 6.299791 6.067361 37 H 4.447822 4.084761 5.086795 6.595491 6.070964 38 H 3.194200 3.380874 4.548760 5.670852 5.945392 39 H 3.784684 3.380644 3.842458 5.241412 5.097500 40 H 4.741226 6.202135 7.275246 6.601983 8.740087 41 H 4.748418 6.216353 7.068151 6.412065 8.755471 42 H 4.726178 6.188297 7.461170 7.164016 9.038895 11 12 13 14 15 11 C 0.000000 12 Si 3.786696 0.000000 13 C 3.989469 1.877713 0.000000 14 C 5.620024 1.883744 3.069442 0.000000 15 C 3.793786 1.880908 3.096737 3.065572 0.000000 16 C 7.568489 6.654706 8.482050 6.521265 6.520010 17 H 3.078700 3.695290 5.121474 4.890000 3.308073 18 H 5.465046 5.554347 7.250926 6.142348 5.007681 19 H 7.323126 5.554024 7.247143 4.980042 6.114316 20 H 5.838120 3.687356 5.107442 3.231725 4.867154 21 H 3.999027 2.417317 3.270745 3.062488 3.991602 22 H 3.300260 5.735909 6.169514 7.129344 6.338700 23 H 3.296563 5.137754 6.081109 6.382992 5.480182 24 H 4.032729 5.183774 5.905865 6.198306 6.086374 25 H 3.287504 5.058461 4.542955 6.507408 6.120392 26 H 4.038974 4.425451 4.130691 5.474018 5.889610 27 H 3.323692 3.796140 2.921961 5.159325 5.080382 28 H 1.088545 4.815527 4.788959 6.650230 4.844596 29 H 1.086776 3.449094 3.313278 5.332718 3.369644 30 H 1.087857 4.025898 4.600485 5.787551 3.592423 31 H 4.846686 2.459157 1.088534 3.225946 3.310246 32 H 3.321466 2.511119 1.086077 4.034498 3.313563 33 H 4.516984 2.498950 1.087234 3.306526 4.049250 34 H 6.241088 2.473247 3.243424 1.088384 3.285668 35 H 6.054436 2.505336 3.304247 1.088303 4.026307 36 H 5.999353 2.510496 4.030821 1.087256 3.262264 37 H 4.630408 2.467008 3.271028 3.274716 1.088574 38 H 4.320481 2.501843 4.048047 3.255167 1.087548 39 H 3.042094 2.511329 3.354059 4.030840 1.086232 40 H 8.185789 7.243837 9.026882 6.999545 7.330497 41 H 7.592847 7.162570 8.965610 7.253030 6.836442 42 H 8.087823 6.785448 8.653918 6.446354 6.526126 16 17 18 19 20 16 C 0.000000 17 H 4.570872 0.000000 18 H 2.619700 2.438552 0.000000 19 H 2.581521 4.856595 4.118295 0.000000 20 H 4.553171 4.277769 4.856052 2.446848 0.000000 21 H 6.164558 3.772201 5.444761 4.619610 2.354399 22 H 7.288270 4.094699 5.700782 6.938446 5.739308 23 H 5.609763 2.660348 3.963467 5.570899 4.790673 24 H 6.202326 3.868435 5.167675 5.450908 4.245918 25 H 9.148326 5.470503 7.652153 8.153207 6.167355 26 H 8.392591 5.371298 7.349923 6.990596 4.836847 27 H 9.003685 5.357609 7.636071 7.769403 5.543064 28 H 8.357399 3.913984 6.183874 8.187558 6.718749 29 H 8.145216 3.674712 6.088783 7.780381 6.147356 30 H 6.976753 2.416679 4.682010 7.076875 5.918799 31 H 9.087023 5.879373 7.910240 7.859660 5.800971 32 H 8.880973 5.068336 7.368876 7.857550 5.772429 33 H 8.827818 5.700145 7.791840 7.329716 5.013652 34 H 7.322796 5.683794 6.925260 5.875623 4.278760 35 H 6.898464 5.491593 6.740938 5.011341 2.999289 36 H 5.621427 4.673137 5.510055 4.149753 2.857971 37 H 7.314479 4.364553 5.915169 6.874785 5.635435 38 H 5.614311 2.959086 4.194512 5.458542 4.627135 39 H 6.899948 3.078355 5.024572 6.732132 5.502978 40 H 1.078887 5.305299 3.502025 2.409621 4.635256 41 H 1.077630 4.566820 2.275004 3.589941 5.377356 42 H 1.079850 5.068098 3.164960 2.848274 4.874728 21 22 23 24 25 21 H 0.000000 22 H 4.344325 0.000000 23 H 3.942545 1.749738 0.000000 24 H 3.283840 1.751412 1.757850 0.000000 25 H 3.976221 3.009913 4.229894 3.556026 0.000000 26 H 2.765280 3.502835 4.291028 3.120842 1.750409 27 H 3.196875 4.223692 4.919306 4.296901 1.749582 28 H 4.811102 3.111918 3.551700 4.269371 3.095560 29 H 4.204326 4.293061 4.315497 4.906959 3.610023 30 H 4.427925 3.636018 3.169671 4.317474 4.287393 31 H 4.211332 7.231245 7.085410 6.973368 5.548859 32 H 3.720944 5.774212 5.863078 5.822549 4.013870 33 H 3.098822 6.191733 6.281746 5.796129 4.269506 34 H 4.061754 8.056381 7.344549 7.222671 7.227089 35 H 2.875395 7.184871 6.590647 6.110037 6.381449 36 H 3.410384 7.318152 6.339532 6.273669 7.121310 37 H 4.812949 7.353037 6.558418 7.124779 6.877217 38 H 4.260578 6.539289 5.417065 6.154811 6.761771 39 H 4.343872 5.897241 5.143156 5.942843 5.752782 40 H 6.440023 7.523501 5.931424 6.289613 9.434666 41 H 6.732562 7.265072 5.544645 6.382332 9.369215 42 H 6.595455 8.142641 6.459399 7.056781 9.809403 26 27 28 29 30 26 H 0.000000 27 H 1.756708 0.000000 28 H 4.265115 3.583510 0.000000 29 H 4.323392 3.190856 1.748972 0.000000 30 H 4.919597 4.343321 1.747079 1.754274 0.000000 31 H 5.165287 3.892336 5.640904 4.038796 5.371664 32 H 4.033243 2.527728 3.987389 2.508595 4.040629 33 H 3.591100 2.546640 5.216582 3.977181 5.255165 34 H 6.281709 5.746502 7.267518 5.791180 6.404558 35 H 5.125943 5.020399 7.020587 5.823067 6.358134 36 H 6.065014 5.936358 7.059753 5.844294 5.994805 37 H 6.656072 5.677669 5.629238 4.017704 4.475493 38 H 6.437896 5.862138 5.378404 4.117109 3.898931 39 H 5.832377 4.905247 4.025886 2.580668 2.750834 40 H 8.563893 9.360169 8.935057 8.812218 7.679119 41 H 8.792241 9.364707 8.302678 8.235346 6.894529 42 H 9.010874 9.500724 8.948160 8.552394 7.473046 31 32 33 34 35 31 H 0.000000 32 H 1.749714 0.000000 33 H 1.750475 1.758039 0.000000 34 H 3.022874 4.240418 3.568642 0.000000 35 H 3.546648 4.324745 3.173987 1.749500 0.000000 36 H 4.224469 4.913462 4.322065 1.749411 1.761520 37 H 3.115422 3.549897 4.280121 3.123376 4.282890 38 H 4.287512 4.334520 4.912282 3.563943 4.261894 39 H 3.673640 3.209353 4.347733 4.294029 4.908489 40 H 9.675585 9.463272 9.259360 7.851602 7.226496 41 H 9.596543 9.253426 9.377670 8.046782 7.701333 42 H 9.145188 9.126495 9.050284 7.129099 6.892447 36 37 38 39 40 36 H 0.000000 37 H 3.556183 0.000000 38 H 3.078320 1.748807 0.000000 39 H 4.272632 1.749020 1.759761 0.000000 40 H 6.110890 8.146986 6.483299 7.738135 0.000000 41 H 6.400274 7.659134 5.916192 7.068695 1.757889 42 H 5.457062 7.194553 5.546818 7.012622 1.774863 41 42 41 H 0.000000 42 H 1.766857 0.000000 Interatomic angles: C1-C2-N3=121.5034 C2-N3-C4=119.5546 N3-C4-C5=121.415 C2-C1-C6=120.6498 C1-C6-C7=122.5422 C6-C7-Si8=116.1324 C7-Si8-C9=108.6337 C7-Si8-C10=107.0573 C9-Si8-C10=108.5372 C7-Si8-C11=112.7215 C9-Si8-C11=109.5694 C10-Si8-C11=110.2066 C6-C7-Si12=108.7944 Si8-C7-Si12=117.9527 C7-Si12-C13=109.8178 C7-Si12-C14=107.2386 C13-Si12-C14=109.3775 C7-Si12-C15=110.3315 C13-Si12-C15=110.9547 C14-Si12-C15=109.0373 C2-N3-C16=121.1334 C4-N3-C16=119.2955 C2-C1-H17=118.7744 C6-C1-H17=120.5754 C1-C2-H18=121.6945 N3-C2-H18=116.8011 N3-C4-H19=116.5554 C5-C4-H19=122.0291 C4-C5-H20=119.0529 C6-C7-H21=107.0176 Si8-C7-H21=103.7399 Si12-C7-H21=101.391 Si8-C9-H22=109.5552 Si8-C9-H23=113.4931 H22-C9-H23=107.1385 Si8-C9-H24=111.3604 H22-C9-H24=107.1521 H23-C9-H24=107.8638 Si8-C10-H25=109.587 Si8-C10-H26=111.5093 H25-C10-H26=107.0548 Si8-C10-H27=113.3446 H25-C10-H27=107.2067 H26-C10-H27=107.8588 Si8-C11-H28=109.1549 Si8-C11-H29=112.5007 H28-C11-H29=107.0287 Si8-C11-H30=113.4768 H28-C11-H30=106.7845 H29-C11-H30=107.5493 Si12-C13-H31=109.0867 Si12-C13-H32=113.102 H31-C13-H32=107.1452 Si12-C13-H33=112.1111 H31-C13-H33=107.1302 H32-C13-H33=107.9815 Si12-C14-H34=109.7242 Si12-C14-H35=112.1186 H34-C14-H35=106.9783 Si12-C14-H36=112.5669 H34-C14-H36=107.0449 H35-C14-H36=108.1305 Si12-C15-H37=109.4462 Si12-C15-H38=112.0917 H37-C15-H38=106.9572 Si12-C15-H39=112.8851 H37-C15-H39=107.0697 H38-C15-H39=108.1019 N3-C16-H40=108.9897 N3-C16-H41=108.8179 H40-C16-H41=109.2048 N3-C16-H42=109.2314 H40-C16-H42=110.6065 H41-C16-H42=109.9586 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.399669 -0.567431 0.844060 2 6 0 2.752273 -0.612307 1.006059 3 7 0 3.589418 -0.173541 0.049658 4 6 0 3.085806 0.324075 -1.097994 5 6 0 1.744172 0.394017 -1.312098 6 6 0 0.836673 -0.049425 -0.332965 7 6 0 -0.635436 0.013499 -0.557348 8 14 0 -1.634829 -1.584821 -0.114164 9 6 0 -0.538882 -3.086886 -0.427430 10 6 0 -3.101713 -1.660564 -1.286514 11 6 0 -2.229273 -1.599140 1.673926 12 14 0 -1.300222 1.721662 0.109251 13 6 0 -3.157232 1.826360 -0.148354 14 6 0 -0.453548 3.077523 -0.887380 15 6 0 -0.860336 1.930058 1.926085 16 6 0 5.070387 -0.196918 0.248876 17 1 0 0.775527 -0.930027 1.630759 18 1 0 3.198619 -1.002653 1.895116 19 1 0 3.794671 0.654795 -1.827510 20 1 0 1.386310 0.789675 -2.238204 21 1 0 -0.790581 0.126683 -1.634233 22 1 0 -1.124267 -3.996425 -0.306908 23 1 0 0.305017 -3.156761 0.253179 24 1 0 -0.149240 -3.088272 -1.443582 25 1 0 -3.654379 -2.583464 -1.120328 26 1 0 -2.781532 -1.663152 -2.326602 27 1 0 -3.799830 -0.840289 -1.155283 28 1 0 -2.798781 -2.509232 1.853716 29 1 0 -2.885445 -0.763042 1.900776 30 1 0 -1.419286 -1.586825 2.400014 31 1 0 -3.501015 2.818523 0.138580 32 1 0 -3.711613 1.109783 0.450596 33 1 0 -3.434899 1.679839 -1.189271 34 1 0 -0.836631 4.050050 -0.584033 35 1 0 -0.642586 2.980327 -1.954723 36 1 0 0.622772 3.097241 -0.734825 37 1 0 -1.243619 2.883732 2.284685 38 1 0 0.215037 1.939273 2.088102 39 1 0 -1.289956 1.156528 2.556146 40 1 0 5.542165 -0.527321 -0.663405 41 1 0 5.303799 -0.890438 1.039975 42 1 0 5.409167 0.793302 0.514900 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5613422 0.3060549 0.2433266 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1427.7761522781 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.67980546 A.U. after 16 cycles Convg = 0.4887D-08 -V/T = 2.0050 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000293451 0.004182015 0.000366303 2 6 -0.000401042 -0.000126217 -0.000016404 3 7 0.002386878 0.000489666 0.000104284 4 6 -0.000305290 -0.000080539 -0.000031945 5 6 -0.000153285 -0.000199392 -0.000425949 6 6 -0.000768609 -0.006106052 -0.000006597 7 6 0.003880989 0.002158191 0.000081060 8 14 -0.000099721 0.000040444 0.000011841 9 6 -0.000009980 -0.000095885 -0.000053927 10 6 0.000034216 -0.000027385 0.000037921 11 6 0.000007148 0.000048776 0.000121279 12 14 -0.002444033 -0.000037012 -0.000108652 13 6 -0.000065922 0.000011581 -0.000033013 14 6 -0.000034122 0.000010463 -0.000023539 15 6 0.000029949 0.000071528 0.000033073 16 6 -0.001461310 -0.000322022 -0.000013184 17 1 -0.000036748 0.000120824 -0.000087720 18 1 -0.000136391 0.000035974 0.000254904 19 1 -0.000118159 0.000027224 -0.000285005 20 1 -0.000010633 -0.000043931 -0.000009546 21 1 -0.000008577 -0.000025824 -0.000009882 22 1 0.000023950 -0.000008744 -0.000003345 23 1 0.000006886 -0.000225745 -0.000110721 24 1 -0.000018028 -0.000009388 0.000025278 25 1 0.000000499 -0.000001139 -0.000000060 26 1 0.000003875 0.000029589 -0.000002515 27 1 -0.000018025 0.000044290 -0.000022222 28 1 0.000013684 -0.000011137 -0.000009169 29 1 -0.000033518 -0.000143568 0.000047427 30 1 0.000087211 -0.000023407 0.000227312 31 1 -0.000040085 -0.000002771 -0.000010562 32 1 0.000129288 -0.000010147 -0.000000184 33 1 0.000026616 0.000060044 0.000007484 34 1 -0.000020598 0.000015499 0.000021077 35 1 -0.000041803 -0.000074718 0.000003128 36 1 0.000005224 0.000130745 -0.000081437 37 1 0.000027500 0.000005000 0.000053584 38 1 -0.000046474 0.000091742 -0.000037744 39 1 0.000013853 -0.000053001 0.000000432 40 1 0.000053420 0.000280562 -0.000108867 41 1 -0.000380849 -0.000011745 0.000194086 42 1 0.000215468 -0.000214387 -0.000098282 ------------------------------------------------------------------- Cartesian Forces: Max 0.006106052 RMS 0.000849267 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000436( 1) 3 N 2 -0.000160( 2) 1 -0.001027( 42) 4 C 3 -0.000150( 3) 2 -0.003238( 43) 1 -0.001282( 82) 0 5 C 4 0.000428( 4) 3 -0.000496( 44) 2 -0.000531( 83) 0 6 C 1 0.000446( 5) 2 -0.000399( 45) 3 -0.001228( 84) 0 7 C 6 -0.000126( 6) 1 -0.000722( 46) 2 -0.000726( 85) 0 8 Si 7 0.000128( 7) 6 -0.000683( 47) 1 -0.001748( 86) 0 9 C 8 0.000190( 8) 7 0.001078( 48) 6 -0.000893( 87) 0 10 C 8 -0.000014( 9) 7 -0.000191( 49) 6 -0.000140( 88) 0 11 C 8 -0.000194( 10) 7 -0.000346( 50) 6 -0.001506( 89) 0 12 Si 7 0.000261( 11) 6 0.000494( 51) 1 -0.008867( 90) 0 13 C 12 0.000038( 12) 7 0.000219( 52) 6 -0.000378( 91) 0 14 C 12 -0.000069( 13) 7 0.000508( 53) 6 0.000069( 92) 0 15 C 12 0.000053( 14) 7 0.000333( 54) 6 0.000147( 93) 0 16 C 3 -0.000022( 15) 2 -0.003961( 55) 1 0.000389( 94) 0 17 H 1 0.000074( 16) 2 0.000120( 56) 3 0.000214( 95) 0 18 H 2 0.000250( 17) 1 0.000294( 57) 6 -0.000063( 96) 0 19 H 4 -0.000259( 18) 3 0.000340( 58) 2 -0.000046( 97) 0 20 H 5 -0.000005( 19) 4 0.000026( 59) 3 0.000078( 98) 0 21 H 7 0.000002( 20) 6 0.000019( 60) 1 0.000054( 99) 0 22 H 9 -0.000004( 21) 8 0.000009( 61) 7 0.000048( 100) 0 23 H 9 -0.000138( 22) 8 0.000384( 62) 7 0.000180( 101) 0 24 H 9 -0.000006( 23) 8 0.000058( 63) 7 0.000028( 102) 0 25 H 10 0.000001( 24) 8 0.000001( 64) 7 -0.000002( 103) 0 26 H 10 -0.000009( 25) 8 -0.000002( 65) 7 -0.000055( 104) 0 27 H 10 0.000046( 26) 8 -0.000044( 66) 7 -0.000029( 105) 0 28 H 11 0.000004( 27) 8 -0.000035( 67) 7 -0.000017( 106) 0 29 H 11 -0.000145( 28) 8 0.000047( 68) 7 0.000095( 107) 0 30 H 11 0.000135( 29) 8 -0.000419( 69) 7 0.000004( 108) 0 31 H 13 -0.000003( 30) 12 0.000023( 70) 7 -0.000078( 109) 0 32 H 13 -0.000103( 31) 12 0.000098( 71) 7 -0.000118( 110) 0 33 H 13 -0.000012( 32) 12 -0.000003( 72) 7 -0.000124( 111) 0 34 H 14 0.000006( 33) 12 -0.000010( 73) 7 0.000063( 112) 0 35 H 14 0.000000( 34) 12 -0.000146( 74) 7 -0.000091( 113) 0 36 H 14 -0.000074( 35) 12 0.000135( 75) 7 -0.000224( 114) 0 37 H 15 -0.000013( 36) 12 0.000007( 76) 7 -0.000114( 115) 0 38 H 15 -0.000033( 37) 12 0.000180( 77) 7 0.000108( 116) 0 39 H 15 0.000010( 38) 12 -0.000090( 78) 7 0.000059( 117) 0 40 H 16 -0.000177( 39) 3 -0.000098( 79) 2 0.000472( 118) 0 41 H 16 0.000409( 40) 3 0.000139( 80) 2 -0.000205( 119) 0 42 H 16 -0.000191( 41) 3 -0.000090( 81) 2 -0.000486( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.008866770 RMS 0.001009586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 5 out of a maximum of 130 on scan point 2 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 3 4 Trust test=-1.80D+00 RLast= 6.01D-01 DXMaxT set to 3.00D-01 Eigenvalues --- -0.00048 0.00217 0.00364 0.00390 0.00439 Eigenvalues --- 0.00498 0.00699 0.01429 0.02396 0.03623 Eigenvalues --- 0.04095 0.07157 0.07619 0.07726 0.07824 Eigenvalues --- 0.07876 0.07921 0.07984 0.08052 0.08113 Eigenvalues --- 0.08172 0.08214 0.08410 0.08764 0.09009 Eigenvalues --- 0.09663 0.10260 0.11165 0.12198 0.15738 Eigenvalues --- 0.16434 0.16878 0.17752 0.18163 0.18322 Eigenvalues --- 0.18589 0.18848 0.19469 0.19743 0.20063 Eigenvalues --- 0.20132 0.20463 0.20595 0.21701 0.21889 Eigenvalues --- 0.22318 0.23043 0.24247 0.25673 0.28180 Eigenvalues --- 0.29300 0.29877 0.30157 0.30223 0.30279 Eigenvalues --- 0.31025 0.31324 0.31632 0.31788 0.32210 Eigenvalues --- 0.32350 0.32523 0.32734 0.32972 0.33260 Eigenvalues --- 0.33628 0.33725 0.34129 0.34281 0.34669 Eigenvalues --- 0.34792 0.35140 0.35286 0.36394 0.37230 Eigenvalues --- 0.37630 0.38227 0.38296 0.38336 0.38386 Eigenvalues --- 0.38411 0.38466 0.38486 0.38514 0.38557 Eigenvalues --- 0.38594 0.38744 0.38804 0.39023 0.39142 Eigenvalues --- 0.39231 0.39292 0.39459 0.39527 0.39828 Eigenvalues --- 0.40624 0.40854 0.41083 0.41240 0.41317 Eigenvalues --- 0.41619 0.43097 0.43499 0.44391 0.44687 Eigenvalues --- 0.46880 0.47304 0.49063 0.50077 0.51819 Eigenvalues --- 0.55615 0.56718 0.61117 0.62776 0.69836 Eigenvalues --- 0.79560 1.97084 3.42392 24.156291000.00000 RFO step: Lambda=-4.80623655D-04. Quartic linear search produced a step of -0.78394. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57572 -0.00044 -0.00006 0.00002 -0.00004 2.57568 r2 2.54098 -0.00016 0.00023 -0.00013 0.00010 2.54108 r3 2.54823 -0.00015 -0.00027 0.00017 -0.00009 2.54813 r4 2.57080 0.00043 0.00020 -0.00013 0.00008 2.57088 r5 2.65282 0.00045 0.00007 -0.00001 0.00006 2.65287 r6 2.81652 -0.00013 0.00089 -0.00065 0.00024 2.81676 r7 3.65935 0.00013 -0.00069 0.00050 -0.00019 3.65916 r8 3.56324 0.00019 0.00048 -0.00036 0.00012 3.56336 r9 3.55142 -0.00001 0.00017 -0.00012 0.00005 3.55148 r10 3.56094 -0.00019 -0.00032 0.00018 -0.00014 3.56079 r11 3.68575 0.00026 0.00077 -0.00060 0.00016 3.68591 r12 3.54836 0.00004 -0.00018 0.00011 -0.00006 3.54830 r13 3.55976 -0.00007 -0.00034 0.00031 -0.00003 3.55973 r14 3.55440 0.00005 0.00053 -0.00045 0.00009 3.55449 r15 2.82418 -0.00002 0.00007 -0.00005 0.00002 2.82420 r16 2.01761 0.00007 -0.00020 0.00016 -0.00003 2.01757 r17 2.01946 0.00025 0.00008 -0.00005 0.00003 2.01949 r18 2.02126 -0.00026 -0.00008 0.00005 -0.00003 2.02123 r19 2.01970 -0.00001 0.00001 -0.00001 0.00000 2.01969 r20 2.06712 0.00000 0.00002 0.00002 0.00005 2.06717 r21 2.05664 0.00000 0.00001 -0.00001 0.00000 2.05664 r22 2.05301 -0.00014 0.00003 -0.00002 0.00002 2.05303 r23 2.05658 -0.00001 0.00003 -0.00002 0.00001 2.05659 r24 2.05694 0.00000 0.00006 -0.00004 0.00002 2.05696 r25 2.05651 -0.00001 0.00001 -0.00001 -0.00001 2.05650 r26 2.05054 0.00005 -0.00028 0.00021 -0.00007 2.05047 r27 2.05705 0.00000 0.00003 -0.00002 0.00001 2.05706 r28 2.05371 -0.00014 -0.00005 0.00007 0.00002 2.05372 r29 2.05575 0.00014 -0.00005 0.00001 -0.00004 2.05571 r30 2.05703 0.00000 0.00004 -0.00004 0.00000 2.05703 r31 2.05239 -0.00010 -0.00021 0.00021 0.00000 2.05239 r32 2.05457 -0.00001 -0.00009 0.00006 -0.00003 2.05454 r33 2.05675 0.00001 0.00000 0.00000 0.00000 2.05675 r34 2.05659 0.00000 -0.00002 0.00002 0.00000 2.05659 r35 2.05462 -0.00007 -0.00001 0.00000 -0.00001 2.05461 r36 2.05711 -0.00001 -0.00002 0.00002 0.00001 2.05711 r37 2.05517 -0.00003 -0.00028 0.00021 -0.00006 2.05511 r38 2.05268 0.00001 0.00033 -0.00030 0.00003 2.05271 r39 2.03880 -0.00018 0.00067 -0.00042 0.00024 2.03904 r40 2.03643 0.00041 0.00010 -0.00006 0.00004 2.03647 r41 2.04062 -0.00019 -0.00077 0.00049 -0.00028 2.04034 a1 2.12063 -0.00103 0.00009 -0.00008 0.00001 2.12064 a2 2.08662 -0.00324 0.00000 0.00000 0.00000 2.08663 a3 2.11909 -0.00050 -0.00005 0.00005 0.00000 2.11909 a4 2.10574 -0.00040 -0.00019 0.00013 -0.00006 2.10568 a5 2.13877 -0.00072 0.00010 -0.00021 -0.00011 2.13865 a6 2.02689 -0.00068 -0.00501 0.00387 -0.00114 2.02575 a7 1.89602 0.00108 -0.00263 0.00164 -0.00098 1.89504 a8 1.86850 -0.00019 0.00276 -0.00195 0.00081 1.86931 a9 1.96736 -0.00035 0.00021 0.00018 0.00039 1.96775 a10 1.89882 0.00049 -0.00058 0.00020 -0.00038 1.89844 a11 1.91668 0.00022 0.00379 -0.00339 0.00040 1.91708 a12 1.87167 0.00051 -0.00060 0.00042 -0.00018 1.87149 a13 1.92565 0.00033 0.00016 0.00041 0.00057 1.92622 a14 2.11418 -0.00396 -0.00141 0.00086 -0.00055 2.11362 a15 2.07300 0.00012 0.00005 0.00000 0.00005 2.07306 a16 2.12397 0.00029 0.00011 -0.00004 0.00007 2.12403 a17 2.03427 0.00034 0.00022 -0.00014 0.00008 2.03435 a18 2.07787 0.00003 -0.00005 0.00002 -0.00002 2.07784 a19 1.86781 0.00002 -0.00002 -0.00011 -0.00014 1.86767 a20 1.91210 0.00001 -0.00008 0.00009 0.00002 1.91212 a21 1.98083 0.00038 0.00061 -0.00049 0.00012 1.98095 a22 1.94361 0.00006 -0.00005 0.00002 -0.00003 1.94358 a23 1.91265 0.00000 -0.00151 0.00103 -0.00048 1.91217 a24 1.94620 0.00000 0.00102 -0.00056 0.00046 1.94667 a25 1.97824 -0.00004 0.00082 -0.00071 0.00012 1.97835 a26 1.90511 -0.00004 -0.00002 -0.00003 -0.00005 1.90506 a27 1.96351 0.00005 -0.00018 -0.00011 -0.00030 1.96321 a28 1.98054 -0.00042 -0.00019 0.00036 0.00017 1.98072 a29 1.90392 0.00002 -0.00092 0.00084 -0.00008 1.90384 a30 1.97400 0.00010 -0.00021 -0.00018 -0.00039 1.97361 a31 1.95671 0.00000 0.00091 -0.00053 0.00038 1.95709 a32 1.91505 -0.00001 -0.00009 -0.00009 -0.00017 1.91488 a33 1.95684 -0.00015 0.00006 0.00021 0.00028 1.95711 a34 1.96466 0.00013 0.00000 -0.00011 -0.00011 1.96455 a35 1.91020 0.00001 -0.00083 0.00059 -0.00025 1.90995 a36 1.95637 0.00018 0.00249 -0.00184 0.00065 1.95702 a37 1.97022 -0.00009 -0.00129 0.00101 -0.00027 1.96994 a38 1.90223 -0.00010 0.00150 -0.00095 0.00055 1.90278 a39 1.89923 0.00014 0.00016 -0.00010 0.00006 1.89929 a40 1.90645 -0.00009 -0.00174 0.00110 -0.00063 1.90581 d1 0.00064 -0.00128 -0.00122 0.00076 -0.00045 0.00019 d2 0.00079 -0.00053 0.00117 -0.00075 0.00043 0.00122 d3 -0.00713 -0.00123 0.00002 0.00007 0.00009 -0.00704 d4 3.13611 -0.00073 -0.00236 0.00197 -0.00039 3.13572 d6 5.72908 -0.00089 -0.03674 0.02664 -0.01009 5.71898 d7 3.68658 -0.00014 -0.03438 0.02492 -0.00946 3.67712 d8 1.56872 -0.00151 -0.03773 0.02755 -0.01018 1.55854 d10 3.14865 -0.00038 0.01757 -0.01684 0.00073 3.14938 d11 1.07596 0.00007 0.01524 -0.01497 0.00027 1.07623 d12 5.28861 0.00015 0.01511 -0.01490 0.00021 5.28882 d13 3.11628 0.00039 0.02336 -0.01486 0.00850 3.12478 d14 3.13871 0.00021 0.00304 -0.00209 0.00095 3.13965 d15 3.14110 -0.00006 -0.00104 0.00073 -0.00031 3.14079 d16 3.14666 -0.00005 0.00095 -0.00064 0.00031 3.14697 d17 3.14824 0.00008 -0.00062 0.00028 -0.00035 3.14789 d18 3.46979 0.00005 0.00229 -0.00216 0.00013 3.46993 d19 3.26812 0.00005 0.01008 -0.00827 0.00181 3.26993 d20 1.17905 0.00018 0.01003 -0.00824 0.00179 1.18084 d21 5.33384 0.00003 0.00964 -0.00791 0.00172 5.33556 d22 3.07144 0.00000 -0.03603 0.02440 -0.01163 3.05980 d23 1.00587 -0.00005 -0.03524 0.02375 -0.01149 0.99438 d24 5.16071 -0.00003 -0.03646 0.02458 -0.01189 5.14882 d25 3.12160 -0.00002 -0.00075 0.00244 0.00168 3.12328 d26 1.05078 0.00010 -0.00041 0.00239 0.00198 1.05277 d27 5.19779 0.00000 -0.00122 0.00296 0.00173 5.19953 d28 3.23558 -0.00008 -0.02052 0.01882 -0.00169 3.23388 d29 1.15642 -0.00012 -0.01951 0.01820 -0.00131 1.15511 d30 5.30362 -0.00012 -0.02007 0.01878 -0.00130 5.30232 d31 3.08850 0.00006 -0.02684 0.01117 -0.01567 3.07282 d32 1.01639 -0.00009 -0.02719 0.01142 -0.01576 1.00063 d33 5.16704 -0.00022 -0.02770 0.01161 -0.01609 5.15095 d34 3.14836 -0.00011 -0.00328 0.00184 -0.00144 3.14692 d35 1.08020 0.00011 -0.00362 0.00222 -0.00140 1.07879 d36 5.22772 0.00006 -0.00432 0.00270 -0.00161 5.22610 d37 2.41601 0.00047 -0.26101 0.16580 -0.09521 2.32080 d38 6.62227 -0.00021 -0.26859 0.17060 -0.09798 6.52429 d39 4.52694 -0.00049 -0.26171 0.16622 -0.09548 4.43146 d5 5.48157 -0.00175 -0.00343 0.00166 -0.00178 5.47979 d9 1.57080 -0.00887 0.00000 0.00000 0.00000 1.57080 Item Value Threshold Converged? Maximum Force 0.003961 0.002500 NO RMS Force 0.000606 0.001667 YES Maximum Displacement 0.097983 0.010000 NO RMS Displacement 0.015641 0.006667 NO Predicted change in Energy=-2.080949D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.362989( 1) 3 3 N 2 1.344683( 2) 1 121.504( 42) 4 4 C 3 1.348413( 3) 2 119.555( 43) 1 0.011( 82) 0 5 5 C 4 1.360449( 4) 3 121.415( 44) 2 0.070( 83) 0 6 6 C 1 1.403841( 5) 2 120.646( 45) 3 -0.404( 84) 0 7 7 C 6 1.490567( 6) 1 122.536( 46) 2 179.664( 85) 0 8 8 Si 7 1.936345( 7) 6 116.067( 47) 1 313.969( 86) 0 9 9 C 8 1.885648( 8) 7 108.578( 48) 6 327.674( 87) 0 10 10 C 8 1.879360( 9) 7 107.104( 49) 6 210.683( 88) 0 11 11 C 8 1.884290( 10) 7 112.744( 50) 6 89.298( 89) 0 12 12 Si 7 1.950499( 11) 6 108.773( 51) 1 90.000( 90) 0 13 13 C 12 1.877679( 12) 7 109.841( 52) 6 180.446( 91) 0 14 14 C 12 1.883726( 13) 7 107.228( 53) 6 61.663( 92) 0 15 15 C 12 1.880953( 14) 7 110.364( 54) 6 303.027( 93) 0 16 16 C 3 1.494502( 15) 2 121.102( 55) 1 179.037( 94) 0 17 17 H 1 1.067654( 16) 2 118.777( 56) 3 179.889( 95) 0 18 18 H 2 1.068668( 17) 1 121.698( 57) 6 179.954( 96) 0 19 19 H 4 1.069590( 18) 3 116.560( 58) 2 180.308( 97) 0 20 20 H 5 1.068775( 19) 4 119.052( 59) 3 180.361( 98) 0 21 21 H 7 1.093899( 20) 6 107.010( 60) 1 198.812( 99) 0 22 22 H 9 1.088329( 21) 8 109.556( 61) 7 187.353(100) 0 23 23 H 9 1.086415( 22) 8 113.500( 62) 7 67.657(101) 0 24 24 H 9 1.088300( 23) 8 111.359( 63) 7 305.705(102) 0 25 25 H 10 1.088497( 24) 8 109.559( 64) 7 175.314(103) 0 26 26 H 10 1.088255( 25) 8 111.536( 65) 7 56.974(104) 0 27 27 H 10 1.085064( 26) 8 113.351( 66) 7 295.006(105) 0 28 28 H 11 1.088549( 27) 8 109.152( 67) 7 178.951(106) 0 29 29 H 11 1.086784( 28) 8 112.484( 68) 7 60.319(107) 0 30 30 H 11 1.087837( 29) 8 113.487( 69) 7 297.911(108) 0 31 31 H 13 1.088532( 30) 12 109.082( 70) 7 185.288(109) 0 32 32 H 13 1.086079( 31) 12 113.080( 71) 7 66.183(110) 0 33 33 H 13 1.087217( 32) 12 112.133( 72) 7 303.801(111) 0 34 34 H 14 1.088386( 33) 12 109.714( 73) 7 176.060(112) 0 35 35 H 14 1.088303( 34) 12 112.134( 74) 7 57.332(113) 0 36 36 H 14 1.087251( 35) 12 112.561( 75) 7 295.128(114) 0 37 37 H 15 1.088578( 36) 12 109.432( 76) 7 180.305(115) 0 38 38 H 15 1.087516( 37) 12 112.129( 77) 7 61.810(116) 0 39 39 H 15 1.086247( 38) 12 112.869( 78) 7 299.433(117) 0 40 40 H 16 1.079015( 39) 3 109.021( 79) 2 132.972(118) 0 41 41 H 16 1.077652( 40) 3 108.822( 80) 2 373.814(119) 0 42 42 H 16 1.079700( 41) 3 109.195( 81) 2 253.904(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.362989 3 7 0 1.146483 0.000000 2.065662 4 6 0 2.326501 0.000222 1.413148 5 6 0 2.385219 0.001867 0.053968 6 6 0 1.207736 0.008507 -0.715590 7 6 0 1.256945 0.001476 -2.205328 8 14 0 0.090717 -1.266632 -3.089211 9 6 0 -0.077457 -2.792517 -1.994194 10 6 0 0.935412 -1.771439 -4.690353 11 6 0 -1.617068 -0.556869 -3.450119 12 14 0 1.259132 1.845135 -2.842009 13 6 0 1.307017 1.871151 -4.718897 14 6 0 2.812978 2.667271 -2.165192 15 6 0 -0.250847 2.762329 -2.196482 16 6 0 1.136088 0.021515 3.559974 17 1 0 -0.935794 -0.001814 -0.513977 18 1 0 -0.909235 -0.005678 1.924516 19 1 0 3.207984 -0.004937 2.018940 20 1 0 3.341031 -0.003897 -0.424228 21 1 0 2.260472 -0.327228 -2.490811 22 1 0 -0.621917 -3.567468 -2.530361 23 1 0 -0.615617 -2.604811 -1.069290 24 1 0 0.896249 -3.204487 -1.736173 25 1 0 0.351809 -2.548255 -5.181055 26 1 0 1.925506 -2.184136 -4.506798 27 1 0 1.041099 -0.954747 -5.396899 28 1 0 -2.215476 -1.308693 -3.961595 29 1 0 -1.576627 0.313528 -4.099637 30 1 0 -2.166734 -0.273396 -2.555188 31 1 0 1.402662 2.901018 -5.058200 32 1 0 0.407369 1.466629 -5.173389 33 1 0 2.158531 1.323051 -5.114561 34 1 0 2.891105 3.680860 -2.553931 35 1 0 3.718090 2.141787 -2.463591 36 1 0 2.806810 2.741740 -1.080512 37 1 0 -0.237279 3.786606 -2.564821 38 1 0 -0.264098 2.816227 -1.110383 39 1 0 -1.186493 2.318027 -2.523735 40 1 0 1.822381 -0.725750 3.927222 41 1 0 0.141068 -0.208400 3.904080 42 1 0 1.424912 1.003732 3.902876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362989 0.000000 3 N 2.362495 1.344683 0.000000 4 C 2.722057 2.327042 1.348413 0.000000 5 C 2.385830 2.720810 2.362496 1.360449 0.000000 6 C 1.403841 2.403995 2.781940 2.404834 1.406673 7 C 2.538382 3.783226 4.272418 3.773237 2.525355 8 Si 3.340031 4.629759 5.412182 5.184099 4.093091 9 C 3.432340 4.367474 5.077264 5.018803 4.250684 10 C 5.100235 6.376201 6.987581 6.505892 5.268313 11 C 3.850757 5.107937 6.194446 6.285973 5.348748 12 Si 3.614824 4.761507 5.244278 4.759132 3.612809 13 C 5.241897 6.496063 7.039689 6.491664 5.238032 14 C 4.440185 5.241684 5.271781 4.489358 3.494571 15 C 3.538067 4.512563 5.267719 5.225073 4.430972 16 C 3.736920 2.473439 1.494502 2.454872 3.721934 17 H 1.067654 2.097312 3.315180 3.788982 3.369228 18 H 2.128497 1.068668 2.060565 3.275899 3.788460 19 H 3.790422 3.274363 2.062036 1.069590 2.130283 20 H 3.367859 3.789017 3.318977 2.098867 1.068775 21 H 3.379490 4.479798 4.702074 3.918224 2.569000 22 H 4.417729 5.317121 6.080912 6.080530 5.334957 23 H 2.882257 3.616630 4.440491 4.648092 4.130556 24 H 3.753172 4.547176 4.978485 4.715296 3.962618 25 H 5.784523 7.031493 7.722696 7.340141 6.167929 26 H 5.365562 6.552284 6.969545 6.322814 5.078438 27 H 5.578704 6.905904 7.524125 6.995782 5.695060 28 H 4.723901 5.913730 7.024476 7.157561 6.245694 29 H 4.403530 5.694238 6.747188 6.761906 5.748547 30 H 3.361319 4.485710 5.692487 6.000977 5.253926 31 H 5.997395 7.184360 7.696164 7.151674 5.958586 32 H 5.392672 6.711274 7.423015 7.015404 5.777774 33 H 5.706878 6.954738 7.370910 6.662513 5.339532 34 H 5.331959 6.103235 6.158984 5.440918 4.537846 35 H 4.947800 5.749275 5.631568 4.642406 3.562851 36 H 4.069745 4.622339 4.491351 3.736972 2.995277 37 H 4.579628 5.460987 6.139589 6.060850 5.297150 38 H 3.038722 3.757453 4.473046 4.583590 4.036733 39 H 3.626328 4.678423 5.646113 5.763020 4.976572 40 H 4.389859 3.228479 2.109255 2.664909 3.980994 41 H 3.912182 2.553522 2.105723 3.320298 4.461366 42 H 4.274377 3.080402 2.111956 2.831720 4.091457 6 7 8 9 10 6 C 0.000000 7 C 1.490567 0.000000 8 Si 2.916811 1.936345 0.000000 9 C 3.336508 3.103482 1.885648 0.000000 10 C 4.363612 3.069521 1.879360 3.055777 0.000000 11 C 3.972005 3.181384 1.884290 3.080299 3.086829 12 Si 2.810249 1.950499 3.333076 4.900314 4.074405 13 C 4.416533 3.133085 3.739110 5.575892 3.661607 14 C 3.427415 3.086959 4.872382 6.180060 5.440940 15 C 3.450223 3.145762 4.140792 5.561232 5.308639 16 C 4.276184 5.766603 6.853012 6.343520 8.445285 17 H 2.153015 2.769256 3.047182 3.273501 4.906638 18 H 3.384069 4.663474 5.265677 4.880021 7.090636 19 H 3.388041 4.653067 6.115752 5.888120 7.300665 20 H 2.153135 2.741488 4.388755 4.682654 5.206824 21 H 2.091024 1.093899 2.438934 3.433685 2.946101 22 H 4.407791 4.046372 2.472652 1.088329 3.211940 23 H 3.206112 3.404380 2.523829 1.086415 4.026449 24 H 3.385550 3.260124 2.496973 1.088300 3.283647 25 H 5.216323 4.021860 2.467092 3.224906 1.088497 26 H 4.438033 3.243554 2.493556 3.270347 1.088255 27 H 4.782288 3.338724 2.515139 4.025788 1.085064 28 H 4.897953 4.105937 2.466039 3.262442 3.267004 29 H 4.392891 3.422706 2.509562 4.040782 3.317585 30 H 3.853653 3.452467 2.523447 3.320507 4.052945 31 H 5.221386 4.070314 4.792434 6.632890 4.710147 32 H 4.758012 3.417285 3.451780 5.336915 3.316208 33 H 4.688602 3.320099 3.883859 5.627987 3.354377 34 H 4.438401 4.041023 5.710199 7.143547 6.173864 35 H 3.729379 3.271829 5.016628 6.242905 5.292929 36 H 3.187595 3.343102 5.242048 6.307281 6.074690 37 H 4.447669 4.085235 5.090951 6.605756 6.065060 38 H 3.194597 3.381611 4.550977 5.681018 5.941522 39 H 3.786239 3.382038 3.847182 5.256237 5.091212 40 H 4.740530 6.201350 7.247175 6.553173 8.725983 41 H 4.746175 6.214024 7.073083 6.443217 8.771450 42 H 4.729468 6.192163 7.471540 7.172451 9.043493 11 12 13 14 15 11 C 0.000000 12 Si 3.796308 0.000000 13 C 4.006913 1.877679 0.000000 14 C 5.627737 1.883726 3.069712 0.000000 15 C 3.802005 1.880953 3.095757 3.065459 0.000000 16 C 7.553529 6.657786 8.484696 6.526064 6.524755 17 H 3.064824 3.694408 5.120502 4.889153 3.307637 18 H 5.448994 5.554015 7.250461 6.142088 5.007790 19 H 7.314120 5.554242 7.247884 4.980330 6.114822 20 H 5.834770 3.687666 5.108541 3.231862 4.867697 21 H 4.001041 2.417681 3.272051 3.062403 3.992332 22 H 3.301513 5.738619 6.171632 7.127680 6.349449 23 H 3.296258 5.143855 6.086903 6.383660 5.496346 24 H 4.032897 5.182012 5.901481 6.191563 6.093489 25 H 3.292148 5.059274 4.545015 6.508033 6.121533 26 H 4.039109 4.410284 4.107660 5.459567 5.877209 27 H 3.318752 3.796622 2.918235 5.167445 5.072321 28 H 1.088549 4.824210 4.805503 6.657379 4.852691 29 H 1.086784 3.459622 3.335427 5.343297 3.372880 30 H 1.087837 4.038193 4.620352 5.796305 3.607620 31 H 4.864327 2.459063 1.088532 3.226937 3.307983 32 H 3.341040 2.510797 1.086079 4.034569 3.312712 33 H 4.534272 2.499197 1.087217 3.306660 4.048680 34 H 6.251810 2.473097 3.235964 1.088386 3.292921 35 H 6.059694 2.505529 3.312540 1.088303 4.026025 36 H 6.005543 2.510393 4.030527 1.087251 3.255008 37 H 4.642558 2.466858 3.270147 3.273635 1.088578 38 H 4.322345 2.502355 4.047585 3.256257 1.087516 39 H 3.051001 2.511177 3.352018 4.030670 1.086247 40 H 8.141468 7.262864 9.042393 7.043535 7.346069 41 H 7.569459 7.139803 8.946491 7.228046 6.796741 42 H 8.108986 6.799185 8.666100 6.443256 6.565288 16 17 18 19 20 16 C 0.000000 17 H 4.570592 0.000000 18 H 2.618933 2.438641 0.000000 19 H 2.582293 4.856601 4.118301 0.000000 20 H 4.553711 4.277766 4.856064 2.446788 0.000000 21 H 6.164240 3.772251 5.444772 4.619469 2.354339 22 H 7.284473 4.108310 5.710939 6.932236 5.730600 23 H 5.603226 2.680761 3.975497 5.560255 4.778694 24 H 6.205948 3.886806 5.185826 5.448129 4.235792 25 H 9.144638 5.470274 7.651409 8.152676 6.167383 26 H 8.400053 5.375145 7.358208 6.998493 4.839889 27 H 9.010420 5.353420 7.635944 7.784098 5.560688 28 H 8.341248 3.902766 6.168501 8.178049 6.714925 29 H 8.131035 3.656100 6.069409 7.773732 6.147581 30 H 6.956350 2.399065 4.660550 7.062741 5.911776 31 H 9.090408 5.877479 7.908986 7.860640 5.802542 32 H 8.882061 5.066609 7.367590 7.857388 5.772638 33 H 8.831021 5.700481 7.792645 7.331558 5.015807 34 H 7.338305 5.689345 6.934669 5.881892 4.279661 35 H 6.888078 5.482212 6.728984 4.996170 2.984147 36 H 5.632499 4.674947 5.512484 4.160742 2.873086 37 H 7.319505 4.364173 5.914988 6.874336 5.635100 38 H 5.619890 2.957741 4.194039 5.459577 4.628267 39 H 6.905060 3.079551 5.026272 6.733757 5.504337 40 H 1.079015 5.277866 3.462811 2.465970 4.665029 41 H 1.077652 4.552092 2.250091 3.605707 5.386635 42 H 1.079700 5.108096 3.221965 2.783160 4.838457 21 22 23 24 25 21 H 0.000000 22 H 4.336921 0.000000 23 H 3.934463 1.749707 0.000000 24 H 3.272492 1.751375 1.757863 0.000000 25 H 3.976603 3.002186 4.224420 3.548841 0.000000 26 H 2.761252 3.508458 4.295432 3.126795 1.750351 27 H 3.213409 4.220068 4.918904 4.299212 1.749565 28 H 4.812545 3.112865 3.550338 4.269586 3.100733 29 H 4.209777 4.293743 4.315466 4.906884 3.616370 30 H 4.428001 3.638405 3.170072 4.317864 4.291063 31 H 4.212944 7.233962 7.092179 6.969183 5.551032 32 H 3.721309 5.778162 5.870839 5.820033 4.015275 33 H 3.101271 6.190813 6.283965 5.788391 4.272666 34 H 4.057887 8.054820 7.349212 7.214997 7.221612 35 H 2.867303 7.171869 6.576875 6.088890 6.380670 36 H 3.421401 7.325594 6.348129 6.279948 7.129202 37 H 4.813301 7.364207 6.574950 7.130704 6.879111 38 H 4.261496 6.549499 5.432579 6.163361 6.762202 39 H 4.345116 5.912516 5.164847 5.954514 5.753992 40 H 6.445300 7.466614 5.868547 6.251073 9.404511 41 H 6.737998 7.298459 5.572232 6.431119 9.383977 42 H 6.583984 8.153031 6.473622 7.056024 9.812542 26 27 28 29 30 26 H 0.000000 27 H 1.756660 0.000000 28 H 4.267479 3.576402 0.000000 29 H 4.320769 3.184948 1.748938 0.000000 30 H 4.919973 4.339326 1.747053 1.754431 0.000000 31 H 5.141615 3.887463 5.658191 4.060802 5.392824 32 H 4.009634 2.512892 4.006267 2.533540 4.063086 33 H 3.567077 2.552789 5.233292 4.000077 5.273230 34 H 6.256536 5.744026 7.276972 5.804202 6.420115 35 H 5.108979 5.035781 7.025456 5.835513 6.361812 36 H 6.064683 5.950877 7.066116 5.850286 6.000154 37 H 6.640684 5.668804 5.641482 4.026387 4.495165 38 H 6.429124 5.856449 5.380729 4.113621 3.905542 39 H 5.821216 4.891655 4.034767 2.579475 2.770800 40 H 8.559803 9.359598 8.881303 8.778601 7.624914 41 H 8.822166 9.374182 8.284490 8.202584 6.859470 42 H 9.007537 9.511507 8.969372 8.574721 7.499172 31 32 33 34 35 31 H 0.000000 32 H 1.749671 0.000000 33 H 1.750570 1.758023 0.000000 34 H 3.015788 4.234776 3.557071 0.000000 35 H 3.559443 4.331249 3.182796 1.749517 0.000000 36 H 4.221255 4.912725 4.325100 1.749290 1.761613 37 H 3.112975 3.550000 4.279040 3.130190 4.284930 38 H 4.286086 4.333625 4.912448 3.575853 4.259561 39 H 3.669757 3.207171 4.346441 4.299423 4.908117 40 H 9.698836 9.467308 9.277092 7.909850 7.256651 41 H 9.569878 9.234559 9.367571 8.024647 7.672399 42 H 9.159753 9.144849 9.052864 7.141925 6.861905 36 37 38 39 40 36 H 0.000000 37 H 3.544206 0.000000 38 H 3.071956 1.748641 0.000000 39 H 4.267188 1.749120 1.759710 0.000000 40 H 6.170088 8.170078 6.502035 7.741624 0.000000 41 H 6.376179 7.612483 5.870040 7.032927 1.759260 42 H 5.455683 7.234526 5.592018 7.060321 1.774734 41 42 41 H 0.000000 42 H 1.765650 0.000000 Interatomic angles: C1-C2-N3=121.5039 C2-N3-C4=119.5548 N3-C4-C5=121.4149 C2-C1-C6=120.6463 C1-C6-C7=122.5358 C6-C7-Si8=116.067 C7-Si8-C9=108.5775 C7-Si8-C10=107.1037 C9-Si8-C10=108.51 C7-Si8-C11=112.7439 C9-Si8-C11=109.5849 C10-Si8-C11=110.2034 C6-C7-Si12=108.7728 Si8-C7-Si12=118.0797 C7-Si12-C13=109.8408 C7-Si12-C14=107.2282 C13-Si12-C14=109.394 C7-Si12-C15=110.3642 C13-Si12-C15=110.9015 C14-Si12-C15=109.0301 C2-N3-C16=121.1018 C4-N3-C16=119.3363 C2-C1-H17=118.7774 C6-C1-H17=120.5756 C1-C2-H18=121.6982 N3-C2-H18=116.797 N3-C4-H19=116.5599 C5-C4-H19=122.0247 C4-C5-H20=119.0517 C6-C7-H21=107.0098 Si8-C7-H21=103.6864 Si12-C7-H21=101.409 Si8-C9-H22=109.5562 Si8-C9-H23=113.4999 H22-C9-H23=107.1351 Si8-C9-H24=111.3587 H22-C9-H24=107.1485 H23-C9-H24=107.864 Si8-C10-H25=109.5594 Si8-C10-H26=111.5357 H25-C10-H26=107.0491 Si8-C10-H27=113.3513 H25-C10-H27=107.207 H26-C10-H27=107.8573 Si8-C11-H28=109.152 Si8-C11-H29=112.4837 H28-C11-H29=107.0249 Si8-C11-H30=113.4868 H28-C11-H30=106.7834 H29-C11-H30=107.5641 Si12-C13-H31=109.0822 Si12-C13-H32=113.0796 H31-C13-H32=107.1414 Si12-C13-H33=112.1331 H31-C13-H33=107.1399 H32-C13-H33=107.9811 Si12-C14-H34=109.7143 Si12-C14-H35=112.1344 H34-C14-H35=106.9797 Si12-C14-H36=112.5606 H34-C14-H36=107.0345 H35-C14-H36=108.1393 Si12-C15-H37=109.4321 Si12-C15-H38=112.129 H37-C15-H38=106.9445 Si12-C15-H39=112.8694 H37-C15-H39=107.0772 H38-C15-H39=108.0985 N3-C16-H40=109.0212 N3-C16-H41=108.8215 H40-C16-H41=109.3194 N3-C16-H42=109.1951 H40-C16-H42=110.5962 H41-C16-H42=109.8566 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.399321 -0.562933 0.845942 2 6 0 2.751956 -0.606114 1.007972 3 7 0 3.588642 -0.167549 0.051003 4 6 0 3.084508 0.327634 -1.097413 5 6 0 1.742758 0.395802 -1.311617 6 6 0 0.835801 -0.047028 -0.331792 7 6 0 -0.636504 0.013514 -0.556380 8 14 0 -1.631292 -1.587710 -0.113760 9 6 0 -0.535997 -3.086358 -0.445503 10 6 0 -3.107994 -1.659415 -1.274020 11 6 0 -2.210541 -1.613204 1.679107 12 14 0 -1.303168 1.721723 0.108473 13 6 0 -3.160472 1.824240 -0.147628 14 6 0 -0.458273 3.077194 -0.890163 15 6 0 -0.863532 1.933674 1.925004 16 6 0 5.069929 -0.199380 0.246743 17 1 0 0.775540 -0.924450 1.633399 18 1 0 3.198810 -0.994566 1.897622 19 1 0 3.792937 0.658031 -1.827474 20 1 0 1.384481 0.789865 -2.238242 21 1 0 -0.791588 0.125124 -1.633463 22 1 0 -1.119520 -3.997385 -0.327220 23 1 0 0.312897 -3.160201 0.228458 24 1 0 -0.153746 -3.080153 -1.464444 25 1 0 -3.651121 -2.589322 -1.115559 26 1 0 -2.797637 -1.644928 -2.316981 27 1 0 -3.811868 -0.847183 -1.125011 28 1 0 -2.776558 -2.525534 1.858599 29 1 0 -2.866773 -0.779859 1.915739 30 1 0 -1.394613 -1.603084 2.398516 31 1 0 -3.505171 2.815880 0.140008 32 1 0 -3.713163 1.106843 0.451906 33 1 0 -3.439202 1.677467 -1.188208 34 1 0 -0.853851 4.048462 -0.599062 35 1 0 -0.634392 2.969579 -1.958715 36 1 0 0.616000 3.108498 -0.725628 37 1 0 -1.246915 2.888127 2.281427 38 1 0 0.211680 1.943261 2.087851 39 1 0 -1.293568 1.161372 2.556314 40 1 0 5.532025 -0.618993 -0.633408 41 1 0 5.294855 -0.820628 1.098091 42 1 0 5.426640 0.804689 0.420966 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5608314 0.3061777 0.2433216 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1427.6773184472 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.67985560 A.U. after 11 cycles Convg = 0.4806D-08 -V/T = 2.0050 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000187644 0.004236870 0.000177031 2 6 -0.000227564 -0.000065311 0.000004356 3 7 0.001359924 0.000210307 0.000059141 4 6 -0.000170840 -0.000037378 -0.000023732 5 6 -0.000076596 -0.000133740 -0.000232212 6 6 -0.000987775 -0.006225775 -0.000004688 7 6 0.003856678 0.002196524 0.000117011 8 14 -0.000059489 0.000007066 0.000018460 9 6 -0.000015433 -0.000071728 -0.000042143 10 6 0.000029318 -0.000021897 0.000030435 11 6 0.000021821 0.000048504 0.000096384 12 14 -0.002488046 -0.000063252 -0.000130693 13 6 -0.000059140 0.000011048 -0.000021824 14 6 -0.000021433 0.000020160 -0.000030328 15 6 0.000032206 0.000043793 0.000035694 16 6 -0.000842956 -0.000129240 -0.000015370 17 1 -0.000030152 0.000086269 -0.000073032 18 1 -0.000078800 0.000014263 0.000147283 19 1 -0.000067357 0.000013436 -0.000162568 20 1 -0.000009280 -0.000028685 -0.000001520 21 1 0.000005769 0.000023060 -0.000013540 22 1 0.000018371 -0.000007662 -0.000001970 23 1 0.000008101 -0.000165121 -0.000082458 24 1 -0.000013692 -0.000007121 0.000019508 25 1 -0.000002702 0.000001806 -0.000001900 26 1 0.000000530 0.000016315 -0.000000333 27 1 -0.000009789 0.000031895 -0.000013271 28 1 0.000009648 -0.000006216 -0.000009428 29 1 -0.000017753 -0.000084836 0.000028868 30 1 0.000068508 -0.000007489 0.000181754 31 1 -0.000032002 -0.000003330 -0.000008762 32 1 0.000084984 -0.000015510 -0.000000104 33 1 0.000021686 0.000045441 0.000006189 34 1 -0.000019998 0.000016147 0.000029209 35 1 -0.000025998 -0.000035399 -0.000015677 36 1 0.000011062 0.000061692 -0.000055187 37 1 0.000014034 -0.000001244 0.000028318 38 1 -0.000028310 0.000059705 -0.000022424 39 1 -0.000009255 -0.000050213 -0.000007281 40 1 0.000034370 0.000147994 -0.000058736 41 1 -0.000216842 0.000000690 0.000109699 42 1 0.000121837 -0.000131839 -0.000060158 ------------------------------------------------------------------- Cartesian Forces: Max 0.006225775 RMS 0.000830051 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000234( 1) 3 N 2 -0.000089( 2) 1 -0.000523( 42) 4 C 3 -0.000080( 3) 2 -0.001788( 43) 1 -0.000828( 82) 0 5 C 4 0.000230( 4) 3 -0.000257( 44) 2 -0.000355( 83) 0 6 C 1 0.000246( 5) 2 -0.000144( 45) 3 -0.000922( 84) 0 7 C 6 -0.000099( 6) 1 -0.000573( 46) 2 -0.000552( 85) 0 8 Si 7 0.000050( 7) 6 -0.000495( 47) 1 -0.001085( 86) 0 9 C 8 0.000142( 8) 7 0.000807( 48) 6 -0.000646( 87) 0 10 C 8 -0.000012( 9) 7 -0.000138( 49) 6 -0.000066( 88) 0 11 C 8 -0.000150( 10) 7 -0.000470( 50) 6 -0.001078( 89) 0 12 Si 7 0.000144( 11) 6 0.000466( 51) 1 -0.009183( 90) 0 13 C 12 0.000025( 12) 7 0.000133( 52) 6 -0.000205( 91) 0 14 C 12 -0.000045( 13) 7 0.000375( 53) 6 0.000128( 92) 0 15 C 12 0.000030( 14) 7 0.000130( 54) 6 0.000066( 93) 0 16 C 3 -0.000020( 15) 2 -0.002271( 55) 1 0.000130( 94) 0 17 H 1 0.000061( 16) 2 0.000100( 56) 3 0.000153( 95) 0 18 H 2 0.000144( 17) 1 0.000170( 57) 6 -0.000025( 96) 0 19 H 4 -0.000148( 18) 3 0.000194( 58) 2 -0.000023( 97) 0 20 H 5 -0.000007( 19) 4 0.000011( 59) 3 0.000051( 98) 0 21 H 7 0.000002( 20) 6 0.000028( 60) 1 -0.000047( 99) 0 22 H 9 -0.000003( 21) 8 0.000009( 61) 7 0.000037( 100) 0 23 H 9 -0.000103( 22) 8 0.000282( 62) 7 0.000129( 101) 0 24 H 9 -0.000005( 23) 8 0.000044( 63) 7 0.000022( 102) 0 25 H 10 0.000001( 24) 8 -0.000001( 64) 7 0.000007( 103) 0 26 H 10 -0.000006( 25) 8 -0.000004( 65) 7 -0.000029( 104) 0 27 H 10 0.000032( 26) 8 -0.000032( 66) 7 -0.000013( 105) 0 28 H 11 0.000003( 27) 8 -0.000023( 67) 7 -0.000018( 106) 0 29 H 11 -0.000086( 28) 8 0.000025( 68) 7 0.000054( 107) 0 30 H 11 0.000113( 29) 8 -0.000324( 69) 7 0.000021( 108) 0 31 H 13 -0.000003( 30) 12 0.000019( 70) 7 -0.000062( 109) 0 32 H 13 -0.000065( 31) 12 0.000061( 71) 7 -0.000093( 110) 0 33 H 13 -0.000008( 32) 12 -0.000004( 72) 7 -0.000095( 111) 0 34 H 14 0.000003( 33) 12 0.000000( 73) 7 0.000075( 112) 0 35 H 14 0.000000( 34) 12 -0.000094( 74) 7 -0.000017( 113) 0 36 H 14 -0.000051( 35) 12 0.000080( 75) 7 -0.000102( 114) 0 37 H 15 -0.000011( 36) 12 0.000003( 76) 7 -0.000058( 115) 0 38 H 15 -0.000019( 37) 12 0.000114( 77) 7 0.000072( 116) 0 39 H 15 0.000031( 38) 12 -0.000070( 78) 7 0.000044( 117) 0 40 H 16 -0.000101( 39) 3 -0.000052( 79) 2 0.000242( 118) 0 41 H 16 0.000235( 40) 3 0.000076( 80) 2 -0.000094( 119) 0 42 H 16 -0.000106( 41) 3 -0.000060( 81) 2 -0.000296( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.009183328 RMS 0.000916090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 6 out of a maximum of 130 on scan point 2 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 3 6 4 Trust test=-1.79D+00 RLast= 4.31D-01 DXMaxT set to 1.50D-01 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.71628. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57568 -0.00023 -0.00002 0.00000 -0.00002 2.57565 r2 2.54108 -0.00009 0.00014 0.00000 0.00014 2.54122 r3 2.54813 -0.00008 -0.00018 0.00000 -0.00018 2.54796 r4 2.57088 0.00023 0.00013 0.00000 0.00013 2.57101 r5 2.65287 0.00025 0.00002 0.00000 0.00002 2.65290 r6 2.81676 -0.00010 0.00064 0.00000 0.00064 2.81740 r7 3.65916 0.00005 -0.00050 0.00000 -0.00050 3.65867 r8 3.56336 0.00014 0.00035 0.00000 0.00035 3.56371 r9 3.55148 -0.00001 0.00012 0.00000 0.00012 3.55159 r10 3.56079 -0.00015 -0.00019 0.00000 -0.00019 3.56060 r11 3.68591 0.00014 0.00058 0.00000 0.00058 3.68649 r12 3.54830 0.00003 -0.00012 0.00000 -0.00012 3.54818 r13 3.55973 -0.00005 -0.00029 0.00000 -0.00029 3.55944 r14 3.55449 0.00003 0.00043 0.00000 0.00043 3.55491 r15 2.82420 -0.00002 0.00005 0.00000 0.00005 2.82425 r16 2.01757 0.00006 -0.00015 0.00000 -0.00015 2.01742 r17 2.01949 0.00014 0.00005 0.00000 0.00005 2.01954 r18 2.02123 -0.00015 -0.00005 0.00000 -0.00005 2.02118 r19 2.01969 -0.00001 0.00001 0.00000 0.00001 2.01970 r20 2.06717 0.00000 -0.00001 0.00000 -0.00001 2.06716 r21 2.05664 0.00000 0.00001 0.00000 0.00001 2.05665 r22 2.05303 -0.00010 0.00002 0.00000 0.00002 2.05304 r23 2.05659 0.00000 0.00002 0.00000 0.00002 2.05661 r24 2.05696 0.00000 0.00004 0.00000 0.00004 2.05700 r25 2.05650 -0.00001 0.00001 0.00000 0.00001 2.05651 r26 2.05047 0.00003 -0.00021 0.00000 -0.00021 2.05026 r27 2.05706 0.00000 0.00002 0.00000 0.00002 2.05708 r28 2.05372 -0.00009 -0.00006 0.00000 -0.00006 2.05367 r29 2.05571 0.00011 -0.00002 0.00000 -0.00002 2.05570 r30 2.05703 0.00000 0.00004 0.00000 0.00004 2.05707 r31 2.05239 -0.00006 -0.00019 0.00000 -0.00019 2.05220 r32 2.05454 -0.00001 -0.00006 0.00000 -0.00006 2.05448 r33 2.05675 0.00000 0.00000 0.00000 0.00000 2.05675 r34 2.05659 0.00000 -0.00002 0.00000 -0.00002 2.05658 r35 2.05461 -0.00005 0.00000 0.00000 0.00000 2.05460 r36 2.05711 -0.00001 -0.00002 0.00000 -0.00002 2.05709 r37 2.05511 -0.00002 -0.00021 0.00000 -0.00021 2.05490 r38 2.05271 0.00003 0.00028 0.00000 0.00028 2.05299 r39 2.03904 -0.00010 0.00044 0.00000 0.00044 2.03948 r40 2.03647 0.00024 0.00006 0.00000 0.00006 2.03653 r41 2.04034 -0.00011 -0.00050 0.00000 -0.00050 2.03983 a1 2.12064 -0.00052 0.00007 0.00000 0.00007 2.12072 a2 2.08663 -0.00179 0.00000 0.00000 0.00000 2.08662 a3 2.11909 -0.00026 -0.00004 0.00000 -0.00004 2.11905 a4 2.10568 -0.00014 -0.00013 0.00000 -0.00013 2.10554 a5 2.13865 -0.00057 0.00017 0.00000 0.00017 2.13882 a6 2.02575 -0.00050 -0.00376 0.00000 -0.00376 2.02199 a7 1.89504 0.00081 -0.00170 0.00000 -0.00170 1.89334 a8 1.86931 -0.00014 0.00194 0.00000 0.00194 1.87126 a9 1.96775 -0.00047 -0.00009 0.00000 -0.00009 1.96766 a10 1.89844 0.00047 -0.00026 0.00000 -0.00026 1.89819 a11 1.91708 0.00013 0.00318 0.00000 0.00318 1.92026 a12 1.87149 0.00038 -0.00042 0.00000 -0.00042 1.87107 a13 1.92622 0.00013 -0.00026 0.00000 -0.00026 1.92596 a14 2.11362 -0.00227 -0.00089 0.00000 -0.00089 2.11273 a15 2.07306 0.00010 0.00001 0.00000 0.00001 2.07306 a16 2.12403 0.00017 0.00005 0.00000 0.00005 2.12409 a17 2.03435 0.00019 0.00015 0.00000 0.00015 2.03450 a18 2.07784 0.00001 -0.00003 0.00000 -0.00003 2.07782 a19 1.86767 0.00003 0.00008 0.00000 0.00008 1.86775 a20 1.91212 0.00001 -0.00008 0.00000 -0.00008 1.91203 a21 1.98095 0.00028 0.00047 0.00000 0.00047 1.98142 a22 1.94358 0.00004 -0.00002 0.00000 -0.00002 1.94355 a23 1.91217 0.00000 -0.00104 0.00000 -0.00104 1.91114 a24 1.94667 0.00000 0.00060 0.00000 0.00060 1.94727 a25 1.97835 -0.00003 0.00067 0.00000 0.00067 1.97902 a26 1.90506 -0.00002 0.00002 0.00000 0.00002 1.90508 a27 1.96321 0.00003 0.00005 0.00000 0.00005 1.96326 a28 1.98072 -0.00032 -0.00030 0.00000 -0.00030 1.98042 a29 1.90384 0.00002 -0.00078 0.00000 -0.00078 1.90306 a30 1.97361 0.00006 0.00009 0.00000 0.00009 1.97370 a31 1.95709 0.00000 0.00056 0.00000 0.00056 1.95765 a32 1.91488 0.00000 0.00005 0.00000 0.00005 1.91492 a33 1.95711 -0.00009 -0.00014 0.00000 -0.00014 1.95697 a34 1.96455 0.00008 0.00008 0.00000 0.00008 1.96463 a35 1.90995 0.00000 -0.00058 0.00000 -0.00058 1.90937 a36 1.95702 0.00011 0.00181 0.00000 0.00181 1.95883 a37 1.96994 -0.00007 -0.00098 0.00000 -0.00098 1.96896 a38 1.90278 -0.00005 0.00098 0.00000 0.00098 1.90375 a39 1.89929 0.00008 0.00010 0.00000 0.00010 1.89939 a40 1.90581 -0.00006 -0.00113 0.00000 -0.00113 1.90468 d1 0.00019 -0.00083 -0.00079 0.00000 -0.00079 -0.00060 d2 0.00122 -0.00035 0.00077 0.00000 0.00077 0.00199 d3 -0.00704 -0.00092 -0.00005 0.00000 -0.00005 -0.00709 d4 3.13572 -0.00055 -0.00188 0.00000 -0.00188 3.13384 d6 5.71898 -0.00065 -0.02634 0.00000 -0.02634 5.69265 d7 3.67712 -0.00007 -0.02464 0.00000 -0.02464 3.65248 d8 1.55854 -0.00108 -0.02718 0.00000 -0.02718 1.53136 d10 3.14938 -0.00020 0.01553 0.00000 0.01553 3.16491 d11 1.07623 0.00013 0.01373 0.00000 0.01373 1.08996 d12 5.28882 0.00007 0.01365 0.00000 0.01365 5.30248 d13 3.12478 0.00013 0.01525 0.00000 0.01525 3.14003 d14 3.13965 0.00015 0.00210 0.00000 0.00210 3.14175 d15 3.14079 -0.00003 -0.00073 0.00000 -0.00073 3.14007 d16 3.14697 -0.00002 0.00064 0.00000 0.00064 3.14762 d17 3.14789 0.00005 -0.00032 0.00000 -0.00032 3.14757 d18 3.46993 -0.00005 0.00200 0.00000 0.00200 3.47192 d19 3.26993 0.00004 0.00791 0.00000 0.00791 3.27784 d20 1.18084 0.00013 0.00788 0.00000 0.00788 1.18872 d21 5.33556 0.00002 0.00757 0.00000 0.00757 5.34313 d22 3.05980 0.00001 -0.02459 0.00000 -0.02459 3.03521 d23 0.99438 -0.00003 -0.02397 0.00000 -0.02397 0.97041 d24 5.14882 -0.00001 -0.02480 0.00000 -0.02480 5.12402 d25 3.12328 -0.00002 -0.00189 0.00000 -0.00189 3.12139 d26 1.05277 0.00005 -0.00179 0.00000 -0.00179 1.05097 d27 5.19953 0.00002 -0.00236 0.00000 -0.00236 5.19717 d28 3.23388 -0.00006 -0.01753 0.00000 -0.01753 3.21635 d29 1.15511 -0.00009 -0.01689 0.00000 -0.01689 1.13822 d30 5.30232 -0.00010 -0.01741 0.00000 -0.01741 5.28491 d31 3.07282 0.00008 -0.01330 0.00000 -0.01330 3.05952 d32 1.00063 -0.00002 -0.01355 0.00000 -0.01355 0.98708 d33 5.15095 -0.00010 -0.01378 0.00000 -0.01378 5.13717 d34 3.14692 -0.00006 -0.00197 0.00000 -0.00197 3.14495 d35 1.07879 0.00007 -0.00230 0.00000 -0.00230 1.07649 d36 5.22610 0.00004 -0.00279 0.00000 -0.00279 5.22331 d37 2.32080 0.00024 -0.17029 0.00000 -0.17029 2.15051 d38 6.52429 -0.00009 -0.17522 0.00000 -0.17522 6.34906 d39 4.43146 -0.00030 -0.17073 0.00000 -0.17073 4.26073 d5 5.47979 -0.00108 -0.00186 0.00000 -0.00186 5.47793 d9 1.57080 -0.00918 0.00000 0.00000 0.00000 1.57080 Item Value Threshold Converged? Maximum Force 0.002271 0.002500 YES RMS Force 0.000371 0.001667 YES Maximum Displacement 0.175225 0.010000 NO RMS Displacement 0.028174 0.006667 NO Predicted change in Energy=-8.209104D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.362977( 1) 3 3 N 2 1.344757( 2) 1 121.508( 42) 4 4 C 3 1.348320( 3) 2 119.555( 43) 1 -0.034( 82) 0 5 5 C 4 1.360518( 4) 3 121.412( 44) 2 0.114( 83) 0 6 6 C 1 1.403853( 5) 2 120.639( 45) 3 -0.406( 84) 0 7 7 C 6 1.490905( 6) 1 122.545( 46) 2 179.556( 85) 0 8 8 Si 7 1.936083( 7) 6 115.851( 47) 1 313.862( 86) 0 9 9 C 8 1.885835( 8) 7 108.480( 48) 6 326.165( 87) 0 10 10 C 8 1.879423( 9) 7 107.215( 49) 6 209.272( 88) 0 11 11 C 8 1.884188( 10) 7 112.739( 50) 6 87.740( 89) 0 12 12 Si 7 1.950808( 11) 6 108.758( 51) 1 90.000( 90) 0 13 13 C 12 1.877617( 12) 7 110.023( 52) 6 181.336( 91) 0 14 14 C 12 1.883574( 13) 7 107.204( 53) 6 62.450( 92) 0 15 15 C 12 1.881178( 14) 7 110.349( 54) 6 303.809( 93) 0 16 16 C 3 1.494528( 15) 2 121.050( 55) 1 179.911( 94) 0 17 17 H 1 1.067572( 16) 2 118.778( 56) 3 180.009( 95) 0 18 18 H 2 1.068696( 17) 1 121.701( 57) 6 179.913( 96) 0 19 19 H 4 1.069562( 18) 3 116.568( 58) 2 180.345( 97) 0 20 20 H 5 1.068780( 19) 4 119.050( 59) 3 180.342( 98) 0 21 21 H 7 1.093893( 20) 6 107.014( 60) 1 198.927( 99) 0 22 22 H 9 1.088334( 21) 8 109.551( 61) 7 187.806(100) 0 23 23 H 9 1.086424( 22) 8 113.527( 62) 7 68.109(101) 0 24 24 H 9 1.088311( 23) 8 111.357( 63) 7 306.139(102) 0 25 25 H 10 1.088519( 24) 8 109.500( 64) 7 173.905(103) 0 26 26 H 10 1.088259( 25) 8 111.570( 65) 7 55.600(104) 0 27 27 H 10 1.084953( 26) 8 113.390( 66) 7 293.585(105) 0 28 28 H 11 1.088560( 27) 8 109.153( 67) 7 178.842(106) 0 29 29 H 11 1.086754( 28) 8 112.486( 68) 7 60.216(107) 0 30 30 H 11 1.087827( 29) 8 113.470( 69) 7 297.776(108) 0 31 31 H 13 1.088552( 30) 12 109.037( 70) 7 184.283(109) 0 32 32 H 13 1.085977( 31) 12 113.085( 71) 7 65.215(110) 0 33 33 H 13 1.087186( 32) 12 112.165( 72) 7 302.803(111) 0 34 34 H 14 1.088387( 33) 12 109.717( 73) 7 175.298(112) 0 35 35 H 14 1.088294( 34) 12 112.126( 74) 7 56.555(113) 0 36 36 H 14 1.087250( 35) 12 112.565( 75) 7 294.338(114) 0 37 37 H 15 1.088567( 36) 12 109.399( 76) 7 180.193(115) 0 38 38 H 15 1.087406( 37) 12 112.233( 77) 7 61.678(116) 0 39 39 H 15 1.086394( 38) 12 112.813( 78) 7 299.274(117) 0 40 40 H 16 1.079246( 39) 3 109.077( 79) 2 123.215(118) 0 41 41 H 16 1.077686( 40) 3 108.827( 80) 2 363.775(119) 0 42 42 H 16 1.079433( 41) 3 109.130( 81) 2 244.122(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.362977 3 7 0 1.146495 0.000000 2.065771 4 6 0 2.326479 -0.000700 1.413386 5 6 0 2.385239 0.000900 0.054138 6 6 0 1.207841 0.008563 -0.715438 7 6 0 1.257531 -0.000824 -2.205485 8 14 0 0.092964 -1.275857 -3.080980 9 6 0 -0.029390 -2.815146 -1.998392 10 6 0 0.911992 -1.754499 -4.703423 11 6 0 -1.632078 -0.587869 -3.398891 12 14 0 1.258050 1.842263 -2.844766 13 6 0 1.279037 1.871583 -4.722037 14 6 0 2.823264 2.659135 -2.188507 15 6 0 -0.240834 2.765241 -2.181222 16 6 0 1.134561 0.001999 3.560250 17 1 0 -0.935720 0.000149 -0.513944 18 1 0 -0.909233 -0.005057 1.924564 19 1 0 3.207981 -0.006430 2.019095 20 1 0 3.341079 -0.005311 -0.424007 21 1 0 2.260795 -0.330959 -2.490217 22 1 0 -0.565658 -3.595807 -2.534541 23 1 0 -0.558175 -2.647456 -1.064270 24 1 0 0.955872 -3.210000 -1.758041 25 1 0 0.341793 -2.551664 -5.177000 26 1 0 1.919931 -2.133528 -4.546244 27 1 0 0.971236 -0.936544 -5.413749 28 1 0 -2.228873 -1.341876 -3.909060 29 1 0 -1.617676 0.291691 -4.037014 30 1 0 -2.168304 -0.325633 -2.489462 31 1 0 1.355967 2.903414 -5.060198 32 1 0 0.378448 1.456209 -5.164472 33 1 0 2.131923 1.335660 -5.131115 34 1 0 2.907381 3.667238 -2.590053 35 1 0 3.721724 2.122100 -2.486413 36 1 0 2.824987 2.747267 -1.104837 37 1 0 -0.227011 3.789469 -2.549656 38 1 0 -0.243030 2.819482 -1.095171 39 1 0 -1.181580 2.324416 -2.498902 40 1 0 1.689758 -0.851306 3.918578 41 1 0 0.113950 -0.063867 3.899987 42 1 0 1.577581 0.919672 3.916320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362977 0.000000 3 N 2.362596 1.344757 0.000000 4 C 2.722162 2.327025 1.348320 0.000000 5 C 2.385854 2.720740 2.362447 1.360518 0.000000 6 C 1.403853 2.403905 2.781898 2.404855 1.406618 7 C 2.538808 3.783556 4.272699 3.773443 2.525396 8 Si 3.335999 4.624414 5.406180 5.178218 4.088227 9 C 3.452460 4.384599 5.081847 5.011133 4.239509 10 C 5.102175 6.380533 6.996803 6.518584 5.280746 11 C 3.815983 5.068002 6.158619 6.258829 5.330000 12 Si 3.615151 4.762533 5.245927 4.761293 3.614529 13 C 5.237976 6.493547 7.042352 6.499692 5.247379 14 C 4.453244 5.258789 5.289748 4.505014 3.505358 15 C 3.530197 4.501767 5.254349 5.211787 4.419805 16 C 3.736659 2.472902 1.494528 2.455545 3.722502 17 H 1.067572 2.097237 3.315200 3.789003 3.369197 18 H 2.128538 1.068696 2.060579 3.275844 3.788413 19 H 3.790505 3.274397 2.062024 1.069562 2.130261 20 H 3.367880 3.788950 3.318918 2.098916 1.068780 21 H 3.379631 4.479713 4.701938 3.918099 2.568922 22 H 4.435504 5.332958 6.084749 6.072510 5.324036 23 H 2.907448 3.634847 4.439829 4.633069 4.114404 24 H 3.782657 4.578050 4.996196 4.715519 3.954360 25 H 5.781794 7.028450 7.721157 7.340272 6.168960 26 H 5.376468 6.569396 6.990628 6.342825 5.092721 27 H 5.579346 6.909734 7.539964 7.022981 5.725033 28 H 4.695664 5.879020 6.992306 7.132911 6.228966 29 H 4.358834 5.644631 6.705946 6.734145 5.731092 30 H 3.317378 4.432704 5.643056 5.961617 5.226020 31 H 5.989496 7.178136 7.697605 7.161219 5.969960 32 H 5.379177 6.698608 7.415312 7.013247 5.777459 33 H 5.714667 6.964360 7.385812 6.682380 5.360280 34 H 5.348820 6.126005 6.182722 5.460654 4.550430 35 H 4.953462 5.759543 5.644244 4.654183 3.569325 36 H 4.092517 4.649530 4.518580 3.760490 3.013160 37 H 4.573003 5.451633 6.127704 6.049082 5.287424 38 H 3.034459 3.748471 4.457782 4.566034 4.021582 39 H 3.611586 4.659737 5.626640 5.746185 4.963763 40 H 4.351466 3.179796 2.110154 2.721200 4.017940 41 H 3.902174 2.540371 2.105844 3.329032 4.466934 42 H 4.321125 3.139127 2.110963 2.769947 4.051284 6 7 8 9 10 6 C 0.000000 7 C 1.490905 0.000000 8 Si 2.913498 1.936083 0.000000 9 C 3.339168 3.101525 1.885835 0.000000 10 C 4.370348 3.071558 1.879423 3.054238 0.000000 11 C 3.952440 3.180987 1.884188 3.080708 3.087899 12 Si 2.810519 1.950808 3.337049 4.905641 4.063380 13 C 4.419135 3.136783 3.742489 5.576348 3.644659 14 C 3.435849 3.086615 4.871879 6.175883 5.427515 15 C 3.441868 3.145918 4.153488 5.587383 5.302693 16 C 4.276321 5.767047 6.842790 6.339526 8.451220 17 H 2.153026 2.769776 3.045661 3.309215 4.903526 18 H 3.384050 4.663923 5.260684 4.905130 7.092786 19 H 3.387987 4.653102 6.109463 5.874492 7.315707 20 H 2.153098 2.741324 4.384523 4.661966 5.222406 21 H 2.091370 1.093893 2.437484 3.414385 2.957029 22 H 4.409752 4.044279 2.472760 1.088334 3.205919 23 H 3.208572 3.406438 2.524358 1.086424 4.025196 24 H 3.392588 3.254230 2.497135 1.088311 3.285679 25 H 5.216353 4.021848 2.466354 3.211036 1.088519 26 H 4.446425 3.235174 2.494074 3.279635 1.088259 27 H 4.798264 3.354176 2.515613 4.024309 1.084953 28 H 4.881998 4.105557 2.465969 3.264797 3.265931 29 H 4.369962 3.421531 2.509481 4.041171 3.321177 30 H 3.828473 3.452896 2.523124 3.318701 4.053580 31 H 5.222935 4.073534 4.793620 6.632933 4.692606 32 H 4.751576 3.413406 3.447699 5.332435 3.287230 33 H 4.702480 3.333176 3.896207 5.631555 3.349661 34 H 4.448429 4.040368 5.709303 7.141147 6.151678 35 H 3.731354 3.264656 5.006748 6.219760 5.276149 36 H 3.204262 3.349679 5.249249 6.315564 6.072501 37 H 4.440542 4.085173 5.103158 6.630527 6.055710 38 H 3.185984 3.382101 4.563785 5.710559 5.939264 39 H 3.775348 3.382617 3.863320 5.290855 5.087289 40 H 4.737692 6.197926 7.191926 6.467045 8.703998 41 H 4.743837 6.211967 7.085425 6.510066 8.804191 42 H 4.734977 6.198890 7.482422 7.177398 9.049540 11 12 13 14 15 11 C 0.000000 12 Si 3.816469 0.000000 13 C 4.034131 1.877617 0.000000 14 C 5.644301 1.883574 3.069796 0.000000 15 C 3.829050 1.881178 3.092632 3.065943 0.000000 16 C 7.512116 6.665288 8.491908 6.554411 6.518568 17 H 3.025491 3.693067 5.110329 4.899421 3.302789 18 H 5.403826 5.554837 7.244833 6.160098 4.997878 19 H 7.288265 5.556711 7.258830 4.995714 6.100750 20 H 5.824225 3.689528 5.123262 3.237416 4.857351 21 H 4.005765 2.419524 3.285736 3.057460 3.992503 22 H 3.306363 5.744106 6.170931 7.122417 6.379128 23 H 3.293269 5.160080 6.097239 6.392023 5.535845 24 H 4.033044 5.176644 5.891706 6.174075 6.108575 25 H 3.303684 5.058205 4.544286 6.499324 6.130548 26 H 4.040080 4.374932 4.059872 5.417061 5.853219 27 H 3.310359 3.795222 2.908400 5.173113 5.061775 28 H 1.088560 4.840465 4.826250 6.670268 4.879153 29 H 1.086754 3.477863 3.369906 5.361317 3.384983 30 H 1.087827 4.070125 4.657930 5.823673 3.655634 31 H 4.886452 2.458407 1.088552 3.234075 3.295052 32 H 3.367157 2.510732 1.085977 4.034913 3.316151 33 H 4.568180 2.499538 1.087186 3.299769 4.046671 34 H 6.274300 2.472995 3.228194 1.088387 3.300302 35 H 6.069575 2.505277 3.320767 1.088294 4.025995 36 H 6.020901 2.510314 4.030002 1.087250 3.249336 37 H 4.675094 2.466598 3.265839 3.272959 1.088567 38 H 4.341269 2.503853 4.045906 3.259334 1.087406 39 H 3.081287 2.510755 3.346943 4.030777 1.086394 40 H 8.040481 7.292771 9.068795 7.134741 7.349433 41 H 7.523085 7.101689 8.913063 7.198950 6.716459 42 H 8.129385 6.831219 8.695773 6.468877 6.625162 16 17 18 19 20 16 C 0.000000 17 H 4.570025 0.000000 18 H 2.617750 2.438657 0.000000 19 H 2.583467 4.856603 4.118300 0.000000 20 H 4.554457 4.277748 4.856020 2.446725 0.000000 21 H 6.163393 3.772664 5.444775 4.619131 2.354205 22 H 7.278835 4.141335 5.735428 6.918062 5.710395 23 H 5.592062 2.730424 4.004827 5.537698 4.753425 24 H 6.215552 3.928225 5.226074 5.440736 4.211756 25 H 9.137244 5.466981 7.647384 8.153345 6.170136 26 H 8.419770 5.382077 7.376036 7.020491 4.851990 27 H 9.024423 5.340596 7.632475 7.817629 5.601864 28 H 8.301162 3.872995 6.128597 8.153884 6.704951 29 H 8.085614 3.600288 6.010853 7.749342 6.142579 30 H 6.900383 2.351184 4.601266 7.023775 5.892539 31 H 9.098316 5.860819 7.897926 7.874867 5.821994 32 H 8.877343 5.047233 7.351724 7.858066 5.777996 33 H 8.849475 5.701954 7.799279 7.354223 5.041540 34 H 7.375845 5.703261 6.959458 5.901732 4.285728 35 H 6.910165 5.484988 6.739976 5.009409 2.987355 36 H 5.670721 4.694542 5.540484 4.181923 2.882112 37 H 7.316404 4.359511 5.906141 6.861596 5.625834 38 H 5.613281 2.960791 4.188156 5.440029 4.612565 39 H 6.889954 3.066385 5.006762 6.716650 5.494294 40 H 1.079246 5.221625 3.383340 2.574267 4.722352 41 H 1.077686 4.537477 2.225457 3.621337 5.395805 42 H 1.079433 5.175852 3.317599 2.667458 4.775348 21 22 23 24 25 21 H 0.000000 22 H 4.318569 0.000000 23 H 3.917407 1.749606 0.000000 24 H 3.244655 1.751244 1.757872 0.000000 25 H 3.979059 2.982666 4.211136 3.535504 0.000000 26 H 2.755484 3.516157 4.304564 3.140427 1.750203 27 H 3.252190 4.209936 4.917753 4.305002 1.749531 28 H 4.815827 3.120223 3.548042 4.273099 3.111203 29 H 4.221707 4.298465 4.312578 4.907006 3.636448 30 H 4.429103 3.642052 3.164578 4.314514 4.298682 31 H 4.229029 7.232666 7.102362 6.959752 5.549781 32 H 3.726774 5.773278 5.876137 5.806092 4.008060 33 H 3.125471 6.191809 6.296115 5.781327 4.279948 34 H 4.051372 8.050894 7.362979 7.197015 7.207585 35 H 2.855140 7.146917 6.564198 6.050765 6.364532 36 H 3.422435 7.333152 6.367926 6.277683 7.129336 37 H 4.813589 7.393052 6.614382 7.142719 6.887412 38 H 4.259175 6.582690 5.476102 6.183156 6.771452 39 H 4.347533 5.952282 5.212131 5.978908 5.767931 40 H 6.455191 7.366270 5.753967 6.190801 9.350817 41 H 6.746479 7.371541 5.636536 6.528420 9.414497 42 H 6.563122 8.160676 6.487845 7.045501 9.811515 26 27 28 29 30 26 H 0.000000 27 H 1.756518 0.000000 28 H 4.271450 3.559365 0.000000 29 H 4.319220 3.179061 1.748849 0.000000 30 H 4.920620 4.333750 1.746906 1.754764 0.000000 31 H 5.094407 3.875344 5.674388 4.087855 5.427331 32 H 3.955323 2.477661 4.025352 2.571338 4.100804 33 H 3.524525 2.567097 5.261098 4.043071 5.313208 34 H 6.200857 5.737310 7.294663 5.827878 6.458771 35 H 5.059618 5.048741 7.030836 5.853542 6.378388 36 H 6.040246 5.964359 7.079990 5.862147 6.024356 37 H 6.608904 5.654558 5.673283 4.047300 4.550419 38 H 6.412535 5.850837 5.401708 4.115072 3.942395 39 H 5.803813 4.874917 4.065349 2.586105 2.827803 40 H 8.564478 9.360335 8.767454 8.691203 7.498263 41 H 8.881660 9.393731 8.252475 8.131477 6.789864 42 H 9.003012 9.532229 8.991122 8.594158 7.524392 31 32 33 34 35 31 H 0.000000 32 H 1.749520 0.000000 33 H 1.750711 1.757930 0.000000 34 H 3.015283 4.232232 3.534769 0.000000 35 H 3.582126 4.335078 3.184400 1.749670 0.000000 36 H 4.222237 4.912537 4.322486 1.749000 1.761738 37 H 3.097376 3.556396 4.271965 3.137034 4.286796 38 H 4.276128 4.336353 4.912329 3.588656 4.259245 39 H 3.651661 3.208230 4.345744 4.304775 4.907492 40 H 9.737955 9.462873 9.320690 8.016366 7.348057 41 H 9.520099 9.194836 9.359043 7.990307 7.653796 42 H 9.195772 9.175324 9.073941 7.186819 6.858438 36 37 38 39 40 36 H 0.000000 37 H 3.533890 0.000000 38 H 3.068882 1.748330 0.000000 39 H 4.263192 1.749332 1.759666 0.000000 40 H 6.282768 8.188336 6.507537 7.714522 0.000000 41 H 6.348264 7.520794 5.778645 6.951839 1.761698 42 H 5.487089 7.300762 5.660296 7.123296 1.774529 41 42 41 H 0.000000 42 H 1.763472 0.000000 Interatomic angles: C1-C2-N3=121.508 C2-N3-C4=119.5548 N3-C4-C5=121.4125 C2-C1-C6=120.6388 C1-C6-C7=122.5454 C6-C7-Si8=115.8513 C7-Si8-C9=108.4803 C7-Si8-C10=107.2151 C9-Si8-C10=108.4193 C7-Si8-C11=112.7389 C9-Si8-C11=109.6028 C10-Si8-C11=110.2621 C6-C7-Si12=108.7581 Si8-C7-Si12=118.3055 C7-Si12-C13=110.023 C7-Si12-C14=107.2044 C13-Si12-C14=109.4076 C7-Si12-C15=110.3494 C13-Si12-C15=110.7265 C14-Si12-C15=109.0524 C2-N3-C16=121.0505 C4-N3-C16=119.3947 C2-C1-H17=118.7778 C6-C1-H17=120.5821 C1-C2-H18=121.7011 N3-C2-H18=116.7901 N3-C4-H19=116.5684 C5-C4-H19=122.0187 C4-C5-H20=119.0502 C6-C7-H21=107.0143 Si8-C7-H21=103.6043 Si12-C7-H21=101.513 Si8-C9-H22=109.5515 Si8-C9-H23=113.5269 H22-C9-H23=107.1251 Si8-C9-H24=111.3575 H22-C9-H24=107.1358 H23-C9-H24=107.8633 Si8-C10-H25=109.5 Si8-C10-H26=111.5701 H25-C10-H26=107.034 Si8-C10-H27=113.3896 H25-C10-H27=107.2103 H26-C10-H27=107.8523 Si8-C11-H28=109.1531 Si8-C11-H29=112.4863 H28-C11-H29=107.0184 Si8-C11-H30=113.4697 H28-C11-H30=106.7703 H29-C11-H30=107.5967 Si12-C13-H31=109.0375 Si12-C13-H32=113.0846 H31-C13-H32=107.1338 Si12-C13-H33=112.1649 H31-C13-H33=107.1533 H32-C13-H33=107.9825 Si12-C14-H34=109.7169 Si12-C14-H35=112.1264 H34-C14-H35=106.9938 Si12-C14-H36=112.5653 H34-C14-H36=107.0088 H35-C14-H36=108.1513 Si12-C15-H37=109.3986 Si12-C15-H38=112.2328 H37-C15-H38=106.9255 Si12-C15-H39=112.8133 H37-C15-H39=107.0863 H38-C15-H39=108.092 N3-C16-H40=109.0771 N3-C16-H41=108.8273 H40-C16-H41=109.5237 N3-C16-H42=109.1302 H40-C16-H42=110.5798 H41-C16-H42=109.673 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.398521 -0.552484 0.849300 2 6 0 2.751239 -0.591767 1.011527 3 7 0 3.586972 -0.152996 0.053717 4 6 0 3.081780 0.337600 -1.096093 5 6 0 1.739813 0.401767 -1.310613 6 6 0 0.833910 -0.040434 -0.329608 7 6 0 -0.638728 0.013809 -0.555859 8 14 0 -1.620662 -1.595021 -0.113266 9 6 0 -0.527922 -3.085043 -0.490268 10 6 0 -3.121869 -1.658730 -1.242226 11 6 0 -2.158937 -1.646393 1.691667 12 14 0 -1.312712 1.720523 0.106352 13 6 0 -3.173952 1.809885 -0.124400 14 6 0 -0.490221 3.076450 -0.909925 15 6 0 -0.854697 1.946639 1.916857 16 6 0 5.068721 -0.199016 0.243238 17 1 0 0.775625 -0.912172 1.638183 18 1 0 3.199084 -0.976617 1.902277 19 1 0 3.789332 0.667825 -1.827041 20 1 0 1.380643 0.792552 -2.238284 21 1 0 -0.793268 0.121326 -1.633430 22 1 0 -1.107928 -3.999304 -0.379861 23 1 0 0.331814 -3.170090 0.168472 24 1 0 -0.162111 -3.059143 -1.514930 25 1 0 -3.643510 -2.603496 -1.100164 26 1 0 -2.836209 -1.606860 -2.291043 27 1 0 -3.837269 -0.865374 -1.052724 28 1 0 -2.721029 -2.561223 1.870833 29 1 0 -2.809407 -0.816647 1.955191 30 1 0 -1.326635 -1.647113 2.392126 31 1 0 -3.522449 2.795484 0.179062 32 1 0 -3.712719 1.081624 0.474525 33 1 0 -3.465613 1.672296 -1.162657 34 1 0 -0.900250 4.045022 -0.630046 35 1 0 -0.666028 2.952887 -1.976793 36 1 0 0.583607 3.126628 -0.747180 37 1 0 -1.240685 2.900882 2.270994 38 1 0 0.221749 1.964138 2.069860 39 1 0 -1.273943 1.175394 2.556908 40 1 0 5.509613 -0.768599 -0.560480 41 1 0 5.284263 -0.677760 1.184382 42 1 0 5.455818 0.808591 0.251021 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5597682 0.3064887 0.2433412 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1427.5261512640 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.67989928 A.U. after 11 cycles Convg = 0.7467D-08 -V/T = 2.0050 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000068785 0.004344783 0.000000499 2 6 -0.000035729 -0.000015850 0.000007289 3 7 0.000218825 0.000024825 0.000010145 4 6 -0.000022438 -0.000009462 -0.000001876 5 6 -0.000020426 -0.000017551 -0.000036379 6 6 -0.000958902 -0.006563473 0.000012482 7 6 0.003611468 0.002256878 0.000133720 8 14 0.000057461 -0.000059137 -0.000005092 9 6 -0.000007228 -0.000009174 -0.000005419 10 6 0.000002204 -0.000008671 0.000006213 11 6 0.000026195 0.000022083 0.000025148 12 14 -0.002636388 -0.000070268 -0.000108249 13 6 0.000021482 0.000002059 0.000003630 14 6 -0.000012465 0.000020331 0.000001580 15 6 0.000004085 -0.000027004 -0.000001977 16 6 -0.000138574 -0.000006622 -0.000007098 17 1 -0.000003964 0.000023184 -0.000011611 18 1 -0.000012804 -0.000002328 0.000023871 19 1 -0.000011341 0.000003886 -0.000027014 20 1 -0.000003901 0.000010191 0.000001813 21 1 0.000039570 0.000122838 -0.000005970 22 1 -0.000003049 0.000000886 0.000002681 23 1 0.000005927 -0.000016623 -0.000009105 24 1 -0.000003476 -0.000005418 0.000000081 25 1 -0.000007662 0.000007984 -0.000006773 26 1 -0.000004427 -0.000009738 0.000001657 27 1 0.000010287 0.000004580 0.000006312 28 1 -0.000004144 0.000005479 -0.000002741 29 1 0.000008275 0.000033750 -0.000005653 30 1 0.000011655 0.000012467 0.000034392 31 1 0.000015032 -0.000003402 -0.000002388 32 1 -0.000014898 0.000008256 0.000002488 33 1 -0.000007339 -0.000014314 -0.000001767 34 1 -0.000008069 0.000007403 0.000017911 35 1 0.000003043 0.000017151 -0.000022644 36 1 0.000008591 -0.000036416 -0.000000540 37 1 -0.000019893 -0.000013586 -0.000028479 38 1 0.000013416 -0.000001525 0.000009938 39 1 -0.000042427 -0.000036077 -0.000009089 40 1 0.000004865 0.000020218 -0.000007197 41 1 -0.000035607 0.000003646 0.000017609 42 1 0.000021558 -0.000026237 -0.000012398 ------------------------------------------------------------------- Cartesian Forces: Max 0.006563473 RMS 0.000836277 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000031( 1) 3 N 2 -0.000022( 2) 1 -0.000093( 42) 4 C 3 -0.000020( 3) 2 -0.000312( 43) 1 -0.000028( 82) 0 5 C 4 0.000033( 4) 3 -0.000067( 44) 2 -0.000017( 83) 0 6 C 1 0.000045( 5) 2 -0.000012( 45) 3 -0.000081( 84) 0 7 C 6 -0.000008( 6) 1 -0.000099( 46) 2 -0.000078( 85) 0 8 Si 7 -0.000060( 7) 6 0.000044( 47) 1 0.000159( 86) 0 9 C 8 0.000019( 8) 7 0.000110( 48) 6 -0.000056( 87) 0 10 C 8 -0.000005( 9) 7 0.000001( 49) 6 0.000045( 88) 0 11 C 8 -0.000020( 10) 7 -0.000409( 50) 6 -0.000059( 89) 0 12 Si 7 -0.000094( 11) 6 0.000241( 51) 1 -0.009718( 90) 0 13 C 12 -0.000002( 12) 7 -0.000038( 52) 6 -0.000004( 91) 0 14 C 12 -0.000005( 13) 7 0.000023( 53) 6 0.000026( 92) 0 15 C 12 -0.000013( 14) 7 -0.000254( 54) 6 -0.000203( 93) 0 16 C 3 -0.000008( 15) 2 -0.000371( 55) 1 -0.000009( 94) 0 17 H 1 0.000009( 16) 2 0.000017( 56) 3 0.000041( 95) 0 18 H 2 0.000023( 17) 1 0.000027( 57) 6 0.000004( 96) 0 19 H 4 -0.000025( 18) 3 0.000032( 58) 2 -0.000007( 97) 0 20 H 5 -0.000004( 19) 4 0.000000( 59) 3 -0.000018( 98) 0 21 H 7 0.000001( 20) 6 0.000014( 60) 1 -0.000255( 99) 0 22 H 9 0.000000( 21) 8 0.000003( 61) 7 -0.000008( 100) 0 23 H 9 -0.000013( 22) 8 0.000030( 62) 7 0.000006( 101) 0 24 H 9 -0.000001( 23) 8 0.000011( 63) 7 -0.000006( 102) 0 25 H 10 0.000001( 24) 8 0.000000( 64) 7 0.000025( 103) 0 26 H 10 0.000000( 25) 8 -0.000002( 65) 7 0.000021( 104) 0 27 H 10 0.000000( 26) 8 -0.000005( 66) 7 0.000024( 105) 0 28 H 11 0.000000( 27) 8 0.000014( 67) 7 -0.000006( 106) 0 29 H 11 0.000031( 28) 8 -0.000013( 68) 7 -0.000030( 107) 0 30 H 11 0.000026( 29) 8 -0.000050( 69) 7 0.000027( 108) 0 31 H 13 -0.000001( 30) 12 0.000006( 70) 7 0.000030( 109) 0 32 H 13 0.000008( 31) 12 -0.000013( 71) 7 0.000026( 110) 0 33 H 13 0.000002( 32) 12 0.000002( 72) 7 0.000031( 111) 0 34 H 14 0.000000( 33) 12 0.000006( 73) 7 0.000040( 112) 0 35 H 14 0.000000( 34) 12 0.000004( 74) 7 0.000054( 113) 0 36 H 14 -0.000003( 35) 12 -0.000017( 75) 7 0.000069( 114) 0 37 H 15 -0.000003( 36) 12 0.000001( 76) 7 0.000072( 115) 0 38 H 15 0.000010( 37) 12 -0.000026( 77) 7 0.000010( 116) 0 39 H 15 0.000054( 38) 12 -0.000018( 78) 7 0.000026( 117) 0 40 H 16 -0.000016( 39) 3 -0.000004( 79) 2 0.000029( 118) 0 41 H 16 0.000039( 40) 3 0.000011( 80) 2 -0.000011( 119) 0 42 H 16 -0.000018( 41) 3 -0.000015( 81) 2 -0.000059( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.009717992 RMS 0.000890789 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 7 out of a maximum of 130 on scan point 2 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 3 5 4 7 Eigenvalues --- 0.00016 0.00219 0.00363 0.00393 0.00439 Eigenvalues --- 0.00499 0.00682 0.01343 0.02414 0.03623 Eigenvalues --- 0.04095 0.07141 0.07619 0.07727 0.07824 Eigenvalues --- 0.07877 0.07921 0.07982 0.08052 0.08114 Eigenvalues --- 0.08172 0.08216 0.08412 0.08764 0.09009 Eigenvalues --- 0.09660 0.10263 0.11190 0.12205 0.15732 Eigenvalues --- 0.16440 0.16888 0.17753 0.18177 0.18322 Eigenvalues --- 0.18589 0.18864 0.19469 0.19745 0.20062 Eigenvalues --- 0.20133 0.20463 0.20602 0.21702 0.21889 Eigenvalues --- 0.22346 0.23043 0.24246 0.25659 0.28181 Eigenvalues --- 0.29302 0.29879 0.30157 0.30222 0.30279 Eigenvalues --- 0.31030 0.31325 0.31633 0.31791 0.32210 Eigenvalues --- 0.32350 0.32523 0.32735 0.32976 0.33257 Eigenvalues --- 0.33628 0.33725 0.34129 0.34280 0.34669 Eigenvalues --- 0.34791 0.35140 0.35290 0.36394 0.37237 Eigenvalues --- 0.37631 0.38227 0.38296 0.38336 0.38386 Eigenvalues --- 0.38411 0.38466 0.38487 0.38514 0.38558 Eigenvalues --- 0.38595 0.38744 0.38804 0.39023 0.39142 Eigenvalues --- 0.39231 0.39292 0.39459 0.39528 0.39833 Eigenvalues --- 0.40624 0.40854 0.41083 0.41240 0.41317 Eigenvalues --- 0.41619 0.43098 0.43499 0.44392 0.44687 Eigenvalues --- 0.46893 0.47305 0.49063 0.50075 0.51819 Eigenvalues --- 0.55616 0.56718 0.61117 0.62776 0.69856 Eigenvalues --- 0.79561 1.97088 3.42393 24.156291000.00000 RFO step: Lambda=-3.53346190D-06. Quartic linear search produced a step of -0.00372. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57565 -0.00003 0.00000 -0.00012 -0.00012 2.57553 r2 2.54122 -0.00002 0.00000 0.00021 0.00021 2.54143 r3 2.54796 -0.00002 0.00000 -0.00019 -0.00019 2.54777 r4 2.57101 0.00003 0.00000 0.00015 0.00015 2.57116 r5 2.65290 0.00005 0.00000 0.00016 0.00016 2.65306 r6 2.81740 -0.00001 0.00000 0.00004 0.00004 2.81744 r7 3.65867 -0.00006 0.00000 -0.00023 -0.00023 3.65844 r8 3.56371 0.00002 0.00000 0.00003 0.00003 3.56374 r9 3.55159 0.00000 0.00000 -0.00008 -0.00008 3.55152 r10 3.56060 -0.00002 0.00000 -0.00006 -0.00007 3.56053 r11 3.68649 -0.00009 0.00000 -0.00021 -0.00021 3.68628 r12 3.54818 0.00000 0.00000 -0.00004 -0.00004 3.54815 r13 3.55944 -0.00001 0.00000 -0.00010 -0.00010 3.55934 r14 3.55491 -0.00001 0.00000 0.00007 0.00007 3.55498 r15 2.82425 -0.00001 0.00000 -0.00001 -0.00001 2.82424 r16 2.01742 0.00001 0.00000 -0.00003 -0.00003 2.01739 r17 2.01954 0.00002 0.00000 0.00005 0.00005 2.01959 r18 2.02118 -0.00002 0.00000 -0.00006 -0.00006 2.02112 r19 2.01970 0.00000 0.00000 -0.00001 -0.00001 2.01969 r20 2.06716 0.00000 0.00000 0.00012 0.00012 2.06728 r21 2.05665 0.00000 0.00000 0.00002 0.00002 2.05667 r22 2.05304 -0.00001 0.00000 -0.00004 -0.00004 2.05300 r23 2.05661 0.00000 0.00000 0.00000 0.00000 2.05661 r24 2.05700 0.00000 0.00000 0.00001 0.00001 2.05702 r25 2.05651 0.00000 0.00000 0.00001 0.00001 2.05652 r26 2.05026 0.00000 0.00000 -0.00007 -0.00007 2.05020 r27 2.05708 0.00000 0.00000 -0.00003 -0.00003 2.05705 r28 2.05367 0.00003 0.00000 0.00005 0.00005 2.05372 r29 2.05570 0.00003 0.00000 0.00005 0.00005 2.05574 r30 2.05707 0.00000 0.00000 0.00000 0.00000 2.05707 r31 2.05220 0.00001 0.00000 0.00004 0.00004 2.05224 r32 2.05448 0.00000 0.00000 -0.00002 -0.00002 2.05446 r33 2.05675 0.00000 0.00000 0.00000 0.00000 2.05675 r34 2.05658 0.00000 0.00000 0.00000 0.00000 2.05658 r35 2.05460 0.00000 0.00000 -0.00003 -0.00003 2.05458 r36 2.05709 0.00000 0.00000 -0.00003 -0.00003 2.05707 r37 2.05490 0.00001 0.00000 0.00004 0.00004 2.05494 r38 2.05299 0.00005 0.00000 0.00007 0.00007 2.05306 r39 2.03948 -0.00002 0.00000 -0.00010 -0.00010 2.03938 r40 2.03653 0.00004 0.00000 0.00007 0.00007 2.03660 r41 2.03983 -0.00002 0.00000 0.00003 0.00003 2.03986 a1 2.12072 -0.00009 0.00000 0.00000 0.00000 2.12072 a2 2.08662 -0.00031 0.00000 -0.00001 -0.00001 2.08661 a3 2.11905 -0.00007 0.00000 0.00000 0.00000 2.11905 a4 2.10554 -0.00001 0.00000 -0.00002 -0.00002 2.10553 a5 2.13882 -0.00010 0.00000 -0.00019 -0.00019 2.13864 a6 2.02199 0.00004 -0.00001 -0.00029 -0.00030 2.02169 a7 1.89334 0.00011 0.00000 0.00051 0.00051 1.89385 a8 1.87126 0.00000 0.00000 0.00060 0.00060 1.87186 a9 1.96766 -0.00041 0.00000 -0.00133 -0.00133 1.96633 a10 1.89819 0.00024 0.00000 0.00056 0.00055 1.89874 a11 1.92026 -0.00004 0.00000 0.00032 0.00033 1.92059 a12 1.87107 0.00002 0.00000 0.00026 0.00026 1.87133 a13 1.92596 -0.00025 0.00000 -0.00070 -0.00070 1.92526 a14 2.11273 -0.00037 0.00000 -0.00092 -0.00092 2.11181 a15 2.07306 0.00002 0.00000 0.00007 0.00007 2.07313 a16 2.12409 0.00003 0.00000 0.00011 0.00011 2.12420 a17 2.03450 0.00003 0.00000 0.00016 0.00016 2.03467 a18 2.07782 0.00000 0.00000 -0.00006 -0.00006 2.07775 a19 1.86775 0.00001 0.00000 -0.00025 -0.00025 1.86750 a20 1.91203 0.00000 0.00000 -0.00023 -0.00023 1.91180 a21 1.98142 0.00003 0.00000 0.00034 0.00034 1.98176 a22 1.94355 0.00001 0.00000 0.00001 0.00001 1.94357 a23 1.91114 0.00000 0.00000 -0.00014 -0.00014 1.91099 a24 1.94727 0.00000 0.00000 -0.00019 -0.00019 1.94708 a25 1.97902 0.00000 0.00000 0.00030 0.00030 1.97932 a26 1.90508 0.00001 0.00000 0.00054 0.00054 1.90562 a27 1.96326 -0.00001 0.00000 -0.00019 -0.00019 1.96307 a28 1.98042 -0.00005 0.00000 -0.00048 -0.00048 1.97994 a29 1.90306 0.00001 0.00000 -0.00008 -0.00008 1.90298 a30 1.97370 -0.00001 0.00000 -0.00017 -0.00017 1.97353 a31 1.95765 0.00000 0.00000 0.00021 0.00021 1.95785 a32 1.91492 0.00001 0.00000 -0.00003 -0.00003 1.91489 a33 1.95697 0.00000 0.00000 -0.00021 -0.00021 1.95677 a34 1.96463 -0.00002 0.00000 0.00022 0.00022 1.96485 a35 1.90937 0.00000 0.00000 0.00035 0.00035 1.90971 a36 1.95883 -0.00003 0.00000 -0.00026 -0.00026 1.95858 a37 1.96896 -0.00002 0.00000 -0.00011 -0.00012 1.96885 a38 1.90375 0.00000 0.00000 -0.00016 -0.00016 1.90359 a39 1.89939 0.00001 0.00000 0.00009 0.00009 1.89948 a40 1.90468 -0.00001 0.00000 0.00009 0.00009 1.90477 d1 -0.00060 -0.00003 0.00000 0.00026 0.00025 -0.00034 d2 0.00199 -0.00002 0.00000 -0.00024 -0.00024 0.00175 d3 -0.00709 -0.00008 0.00000 -0.00006 -0.00006 -0.00715 d4 3.13384 -0.00008 0.00000 -0.00117 -0.00117 3.13268 d6 5.69265 -0.00006 -0.00004 -0.00210 -0.00214 5.69051 d7 3.65248 0.00004 -0.00004 -0.00205 -0.00208 3.65040 d8 1.53136 -0.00006 -0.00004 -0.00230 -0.00234 1.52902 d10 3.16491 0.00000 0.00002 0.00000 0.00002 3.16493 d11 1.08996 0.00003 0.00002 -0.00015 -0.00013 1.08983 d12 5.30248 -0.00020 0.00002 -0.00032 -0.00030 5.30217 d13 3.14003 -0.00001 0.00002 -0.00196 -0.00194 3.13809 d14 3.14175 0.00004 0.00000 0.00029 0.00029 3.14204 d15 3.14007 0.00000 0.00000 0.00002 0.00002 3.14009 d16 3.14762 -0.00001 0.00000 -0.00016 -0.00016 3.14745 d17 3.14757 -0.00002 0.00000 0.00018 0.00018 3.14774 d18 3.47192 -0.00026 0.00000 -0.00117 -0.00116 3.47076 d19 3.27784 -0.00001 0.00001 0.00028 0.00030 3.27813 d20 1.18872 0.00001 0.00001 0.00031 0.00032 1.18904 d21 5.34313 -0.00001 0.00001 0.00005 0.00006 5.34319 d22 3.03521 0.00003 -0.00004 0.00355 0.00352 3.03873 d23 0.97041 0.00002 -0.00004 0.00378 0.00374 0.97415 d24 5.12402 0.00002 -0.00004 0.00365 0.00362 5.12764 d25 3.12139 -0.00001 0.00000 0.00009 0.00008 3.12147 d26 1.05097 -0.00003 0.00000 -0.00022 -0.00022 1.05075 d27 5.19717 0.00003 0.00000 0.00023 0.00023 5.19739 d28 3.21635 0.00003 -0.00003 0.00260 0.00257 3.21892 d29 1.13822 0.00003 -0.00002 0.00275 0.00272 1.14095 d30 5.28491 0.00003 -0.00003 0.00264 0.00261 5.28752 d31 3.05952 0.00004 -0.00002 0.01044 0.01042 3.06994 d32 0.98708 0.00005 -0.00002 0.01057 0.01055 0.99763 d33 5.13717 0.00007 -0.00002 0.01064 0.01062 5.14779 d34 3.14495 0.00007 0.00000 0.00345 0.00345 3.14840 d35 1.07649 0.00001 0.00000 0.00319 0.00319 1.07968 d36 5.22331 0.00003 0.00000 0.00348 0.00348 5.22679 d37 2.15051 0.00003 -0.00025 0.02298 0.02273 2.17325 d38 6.34906 -0.00001 -0.00026 0.02338 0.02312 6.37219 d39 4.26073 -0.00006 -0.00025 0.02255 0.02230 4.28303 d5 5.47793 0.00016 0.00000 -0.00094 -0.00094 5.47699 d9 1.57080 -0.00972 0.00000 0.00000 0.00000 1.57080 Item Value Threshold Converged? Maximum Force 0.000409 0.002500 YES RMS Force 0.000081 0.001667 YES Maximum Displacement 0.023122 0.010000 NO RMS Displacement 0.004087 0.006667 YES Predicted change in Energy=-1.768021D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.362912( 1) 3 3 N 2 1.344866( 2) 1 121.508( 42) 4 4 C 3 1.348220( 3) 2 119.554( 43) 1 -0.020( 82) 0 5 5 C 4 1.360598( 4) 3 121.412( 44) 2 0.100( 83) 0 6 6 C 1 1.403937( 5) 2 120.638( 45) 3 -0.410( 84) 0 7 7 C 6 1.490924( 6) 1 122.535( 46) 2 179.489( 85) 0 8 8 Si 7 1.935963( 7) 6 115.834( 47) 1 313.808( 86) 0 9 9 C 8 1.885853( 8) 7 108.509( 48) 6 326.042( 87) 0 10 10 C 8 1.879381( 9) 7 107.249( 49) 6 209.152( 88) 0 11 11 C 8 1.884154( 10) 7 112.663( 50) 6 87.606( 89) 0 12 12 Si 7 1.950697( 11) 6 108.790( 51) 1 90.000( 90) 0 13 13 C 12 1.877598( 12) 7 110.042( 52) 6 181.337( 91) 0 14 14 C 12 1.883520( 13) 7 107.219( 53) 6 62.443( 92) 0 15 15 C 12 1.881216( 14) 7 110.309( 54) 6 303.792( 93) 0 16 16 C 3 1.494525( 15) 2 120.998( 55) 1 179.800( 94) 0 17 17 H 1 1.067558( 16) 2 118.782( 56) 3 180.026( 95) 0 18 18 H 2 1.068720( 17) 1 121.708( 57) 6 179.914( 96) 0 19 19 H 4 1.069529( 18) 3 116.578( 58) 2 180.336( 97) 0 20 20 H 5 1.068776( 19) 4 119.047( 59) 3 180.352( 98) 0 21 21 H 7 1.093958( 20) 6 107.000( 60) 1 198.860( 99) 0 22 22 H 9 1.088342( 21) 8 109.538( 61) 7 187.823(100) 0 23 23 H 9 1.086402( 22) 8 113.546( 62) 7 68.127(101) 0 24 24 H 9 1.088312( 23) 8 111.358( 63) 7 306.142(102) 0 25 25 H 10 1.088526( 24) 8 109.492( 64) 7 174.106(103) 0 26 26 H 10 1.088263( 25) 8 111.559( 65) 7 55.815(104) 0 27 27 H 10 1.084918( 26) 8 113.407( 66) 7 293.792(105) 0 28 28 H 11 1.088545( 27) 8 109.184( 67) 7 178.847(106) 0 29 29 H 11 1.086781( 28) 8 112.475( 68) 7 60.204(107) 0 30 30 H 11 1.087852( 29) 8 113.442( 69) 7 297.789(108) 0 31 31 H 13 1.088553( 30) 12 109.033( 70) 7 184.431(109) 0 32 32 H 13 1.085998( 31) 12 113.075( 71) 7 65.371(110) 0 33 33 H 13 1.087175( 32) 12 112.177( 72) 7 302.953(111) 0 34 34 H 14 1.088387( 33) 12 109.715( 73) 7 175.895(112) 0 35 35 H 14 1.088295( 34) 12 112.115( 74) 7 57.160(113) 0 36 36 H 14 1.087236( 35) 12 112.578( 75) 7 294.946(114) 0 37 37 H 15 1.088553( 36) 12 109.419( 76) 7 180.390(115) 0 38 38 H 15 1.087429( 37) 12 112.218( 77) 7 61.861(116) 0 39 39 H 15 1.086433( 38) 12 112.807( 78) 7 299.473(117) 0 40 40 H 16 1.079194( 39) 3 109.068( 79) 2 124.518(118) 0 41 41 H 16 1.077725( 40) 3 108.832( 80) 2 365.099(119) 0 42 42 H 16 1.079447( 41) 3 109.135( 81) 2 245.400(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.362912 3 7 0 1.146587 0.000000 2.065765 4 6 0 2.326477 -0.000401 1.413418 5 6 0 2.385226 0.001225 0.054090 6 6 0 1.207925 0.008639 -0.715459 7 6 0 1.257384 -0.002216 -2.205522 8 14 0 0.094593 -1.280119 -3.078925 9 6 0 -0.022486 -2.820163 -1.996799 10 6 0 0.911117 -1.757377 -4.702990 11 6 0 -1.632165 -0.594486 -3.392374 12 14 0 1.256629 1.839766 -2.847644 13 6 0 1.277264 1.866780 -4.724934 14 6 0 2.821140 2.659116 -2.192957 15 6 0 -0.243442 2.761602 -2.185088 16 6 0 1.133274 0.004482 3.560224 17 1 0 -0.935671 0.000420 -0.514003 18 1 0 -0.909189 -0.005132 1.924616 19 1 0 3.208059 -0.005989 2.018955 20 1 0 3.341087 -0.004911 -0.424003 21 1 0 2.261327 -0.330866 -2.489830 22 1 0 -0.557563 -3.601787 -2.532752 23 1 0 -0.550389 -2.654529 -1.061837 24 1 0 0.964063 -3.212813 -1.758118 25 1 0 0.339572 -2.553513 -5.176694 26 1 0 1.918861 -2.137572 -4.547368 27 1 0 0.970310 -0.938783 -5.412530 28 1 0 -2.229545 -1.348734 -3.901469 29 1 0 -1.620328 0.285581 -4.029897 30 1 0 -2.166137 -0.333464 -2.481241 31 1 0 1.356123 2.898080 -5.064272 32 1 0 0.375626 1.452715 -5.166512 33 1 0 2.128921 1.328732 -5.133753 34 1 0 2.898818 3.670355 -2.587862 35 1 0 3.720496 2.128172 -2.498971 36 1 0 2.827807 2.739638 -1.108727 37 1 0 -0.233164 3.784460 -2.557382 38 1 0 -0.243768 2.819753 -1.099215 39 1 0 -1.183600 2.317043 -2.499424 40 1 0 1.706558 -0.835910 3.920426 41 1 0 0.114058 -0.083308 3.899315 42 1 0 1.556329 0.932013 3.915071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362912 0.000000 3 N 2.362636 1.344866 0.000000 4 C 2.722176 2.327025 1.348220 0.000000 5 C 2.385839 2.720720 2.362428 1.360598 0.000000 6 C 1.403937 2.403910 2.781914 2.404861 1.406519 7 C 2.538769 3.783483 4.272725 3.773552 2.525448 8 Si 3.335781 4.623588 5.404927 5.176884 4.087129 9 C 3.455580 4.386512 5.081780 5.009817 4.238331 10 C 5.102610 6.380727 6.997133 6.519253 5.281618 11 C 3.811244 5.062620 6.153549 6.254552 5.326576 12 Si 3.615651 4.763679 5.247708 4.763133 3.615802 13 C 5.238442 6.494470 7.043830 6.501276 5.248518 14 C 4.454076 5.260603 5.292612 4.508178 3.507653 15 C 3.529918 4.502667 5.256270 5.213673 4.420802 16 C 3.736245 2.472349 1.494525 2.456122 3.722952 17 H 1.067558 2.097210 3.315268 3.789005 3.369137 18 H 2.128567 1.068720 2.060623 3.275803 3.788414 19 H 3.790495 3.274457 2.062011 1.069529 2.130212 20 H 3.367887 3.788925 3.318855 2.098945 1.068776 21 H 3.379693 4.479586 4.701655 3.917754 2.568494 22 H 4.438308 5.334786 6.084682 6.071237 5.322917 23 H 2.911521 3.637150 4.439386 4.631159 4.112925 24 H 3.787158 4.581748 4.997756 4.715337 3.953965 25 H 5.782206 7.028669 7.721717 7.341372 6.170290 26 H 5.378643 6.571351 6.992793 6.345441 5.095622 27 H 5.578378 6.908649 7.539051 7.022344 5.724468 28 H 4.691632 5.873982 6.987506 7.129050 6.226150 29 H 4.352826 5.638210 6.700334 6.729690 5.727501 30 H 3.310575 4.425027 5.635655 5.955072 5.220615 31 H 5.990391 7.179598 7.699363 7.162628 5.970632 32 H 5.379993 6.699616 7.416913 7.015187 5.779273 33 H 5.714302 6.964516 7.386715 6.683642 5.361126 34 H 5.345249 6.122358 6.180458 5.460061 4.550407 35 H 4.961458 5.769346 5.656053 4.667002 3.581197 36 H 4.090402 4.648775 4.517690 3.757708 3.007811 37 H 4.573479 5.453917 6.131831 6.053445 5.290427 38 H 3.036232 3.751333 4.461075 4.568671 4.023160 39 H 3.607869 4.656956 5.624892 5.744695 4.961850 40 H 4.356699 3.186215 2.109995 2.714307 4.013719 41 H 3.901872 2.540332 2.105935 3.328866 4.466666 42 H 4.314927 3.131186 2.111035 2.778631 4.057168 6 7 8 9 10 6 C 0.000000 7 C 1.490924 0.000000 8 Si 2.913139 1.935963 0.000000 9 C 3.340339 3.102009 1.885853 0.000000 10 C 4.371192 3.072107 1.879381 3.053620 0.000000 11 C 3.949145 3.179448 1.884154 3.080963 3.088416 12 Si 2.810981 1.950697 3.337289 4.906629 4.062158 13 C 4.419660 3.137034 3.743131 5.576694 3.642673 14 C 3.436640 3.086775 4.872020 6.176341 5.427142 15 C 3.441669 3.145089 4.153158 5.589309 5.300378 16 C 4.276336 5.767086 6.841590 6.339946 8.451876 17 H 2.153057 2.769608 3.046317 3.314858 4.903885 18 H 3.384134 4.663914 5.260095 4.907968 7.092887 19 H 3.387885 4.653102 6.107819 5.872161 7.316273 20 H 2.153023 2.741466 4.383433 4.659716 5.223564 21 H 2.091246 1.093958 2.437796 3.414012 2.959068 22 H 4.410746 4.044505 2.472601 1.088342 3.204497 23 H 3.210002 3.407466 2.524609 1.086402 4.024783 24 H 3.394755 3.254864 2.497162 1.088312 3.285327 25 H 5.217402 4.022357 2.466208 3.211529 1.088526 26 H 4.449177 3.237521 2.493893 3.277218 1.088263 27 H 4.797557 3.353278 2.515771 4.023984 1.084918 28 H 4.879480 4.104634 2.466354 3.265574 3.266984 29 H 4.365915 3.419414 2.509326 4.041316 3.321889 30 H 3.823522 3.450542 2.522753 3.318674 4.053787 31 H 5.223314 4.073563 4.794831 6.633871 4.690611 32 H 4.752889 3.414935 3.450417 5.335078 3.287293 33 H 4.702361 3.332496 3.894471 5.628708 3.345545 34 H 4.446704 4.040825 5.710693 7.142143 6.155080 35 H 3.739833 3.269799 5.009987 6.224798 5.277102 36 H 3.199537 3.344690 5.245053 6.310644 6.067584 37 H 4.441425 4.084661 5.101901 6.631718 6.051857 38 H 3.187012 3.382437 4.565380 5.715180 5.938946 39 H 3.772354 3.379903 3.861240 5.290719 5.083743 40 H 4.738494 6.198713 7.196296 6.476142 8.708912 41 H 4.743536 6.211506 7.080153 6.501783 8.799856 42 H 4.734534 6.198695 7.479718 7.177862 9.050973 11 12 13 14 15 11 C 0.000000 12 Si 3.816732 0.000000 13 C 4.037119 1.877598 0.000000 14 C 5.644152 1.883520 3.069570 0.000000 15 C 3.827456 1.881216 3.092583 3.066305 0.000000 16 C 7.506333 6.666653 8.493100 6.557063 6.519637 17 H 3.020602 3.692593 5.110022 4.899100 3.300883 18 H 5.398187 5.555977 7.245768 6.161817 4.998770 19 H 7.283994 5.558657 7.260528 4.999270 6.102982 20 H 5.821688 3.690776 5.124510 3.239843 4.858380 21 H 4.005416 2.418489 3.285380 3.056390 3.991252 22 H 3.307201 5.744645 6.170696 7.122500 6.380616 23 H 3.293239 5.162665 6.099249 6.393862 5.539890 24 H 4.033216 5.176989 5.890871 6.173927 6.110156 25 H 3.302928 5.056319 4.541183 6.498643 6.126994 26 H 4.040410 4.375709 4.059313 5.419002 5.853019 27 H 3.312468 3.792223 2.904858 5.170697 5.057907 28 H 1.088545 4.840505 4.828596 6.670180 4.877031 29 H 1.086781 3.477081 3.373323 5.360472 3.380801 30 H 1.087852 4.070934 4.661786 5.823365 3.655666 31 H 4.891127 2.458326 1.088553 3.232310 3.296503 32 H 3.371916 2.510602 1.085998 4.034597 3.314410 33 H 4.569128 2.499669 1.087175 3.301116 4.046708 34 H 6.274227 2.472920 3.232553 1.088387 3.295733 35 H 6.071409 2.505073 3.315511 1.088295 4.026482 36 H 6.018536 2.510419 4.030263 1.087236 3.254475 37 H 4.672214 2.466895 3.264532 3.275360 1.088553 38 H 4.340882 2.503711 4.045682 3.258181 1.087429 39 H 3.078242 2.510730 3.348356 4.030990 1.086433 40 H 8.042537 7.291670 9.068136 7.129584 7.349959 41 H 7.515273 7.108103 8.918159 7.208673 6.726164 42 H 8.117602 6.829945 8.694905 6.472299 6.618045 16 17 18 19 20 16 C 0.000000 17 H 4.569450 0.000000 18 H 2.616670 2.438770 0.000000 19 H 2.584638 4.856584 4.118329 0.000000 20 H 4.555063 4.277708 4.856013 2.446578 0.000000 21 H 6.163450 3.772855 5.444778 4.618548 2.353671 22 H 7.279317 4.146590 5.738267 6.915758 5.708223 23 H 5.591825 2.738124 4.008360 5.534616 4.750883 24 H 6.218069 3.934677 5.230758 5.439257 4.209601 25 H 9.138219 5.467130 7.647370 8.154475 6.171915 26 H 8.422505 5.383994 7.377788 7.022982 4.855214 27 H 9.023670 5.339516 7.631379 7.816943 5.601616 28 H 8.295577 3.869012 6.123061 8.149964 6.703027 29 H 8.079064 3.593269 6.003871 7.745124 6.140235 30 H 6.891997 2.344259 4.593397 7.017192 5.888097 31 H 9.099698 5.861202 7.899673 7.876254 5.822330 32 H 8.878476 5.047226 7.352562 7.860116 5.780140 33 H 8.850434 5.700721 7.799351 7.355762 5.042785 34 H 7.372567 5.698475 6.955040 5.902025 4.287828 35 H 6.922256 5.490657 6.749303 5.022837 2.999915 36 H 5.670241 4.692630 5.540765 4.179169 2.874865 37 H 7.319870 4.357508 5.908158 6.866759 5.629024 38 H 5.615369 2.961391 4.191219 5.442693 4.613656 39 H 6.887320 3.061063 5.003991 6.715571 5.492871 40 H 1.079194 5.229243 3.393462 2.561029 4.715540 41 H 1.077725 4.537214 2.225439 3.621405 5.395455 42 H 1.079447 5.166685 3.304381 2.683899 4.784428 21 22 23 24 25 21 H 0.000000 22 H 4.318206 0.000000 23 H 3.917182 1.749554 0.000000 24 H 3.244058 1.751201 1.757854 0.000000 25 H 3.981525 2.982309 4.211210 3.537136 0.000000 26 H 2.759517 3.512161 4.302716 3.138104 1.750203 27 H 3.252456 4.209407 4.917808 4.304182 1.749514 28 H 4.816296 3.121724 3.547982 4.274093 3.110957 29 H 4.221262 4.299133 4.312586 4.907017 3.635492 30 H 4.427473 3.643090 3.164284 4.314129 4.297984 31 H 4.227675 7.233191 7.105332 6.958978 5.546699 32 H 3.728493 5.775425 5.880078 5.807802 4.006403 33 H 3.124440 6.188087 6.294884 5.777320 4.274977 34 H 4.052873 8.051935 7.364098 7.197900 7.210293 35 H 2.859393 7.150900 6.571152 6.055816 6.365455 36 H 3.414138 7.328182 6.364860 6.271118 7.124402 37 H 4.812791 7.393409 6.617996 7.143809 6.881767 38 H 4.258604 6.587084 5.482990 6.187477 6.770385 39 H 4.345001 5.951940 5.213842 5.978403 5.762824 40 H 6.454008 7.376979 5.764038 6.200551 9.358227 41 H 6.744866 7.362218 5.627228 6.520955 9.408863 42 H 6.566174 8.160778 6.486229 7.050918 9.812726 26 27 28 29 30 26 H 0.000000 27 H 1.756517 0.000000 28 H 4.271852 3.562364 0.000000 29 H 4.320336 3.181532 1.748893 0.000000 30 H 4.920457 4.335455 1.746952 1.754839 0.000000 31 H 5.093295 3.871906 5.678429 4.093206 5.433345 32 H 3.956650 2.476579 4.029314 2.576417 4.106297 33 H 3.521823 2.561586 5.261518 4.045186 5.314719 34 H 6.207415 5.739517 7.294994 5.827422 6.457221 35 H 5.063437 5.045648 7.032700 5.853484 6.380628 36 H 6.036357 5.958506 7.077500 5.860165 6.022228 37 H 6.607702 5.648827 5.669373 4.041618 4.549668 38 H 6.414188 5.848528 5.401132 4.111672 3.943130 39 H 5.801977 4.870926 4.061731 2.580682 2.826817 40 H 8.569885 9.362517 8.771427 8.691004 7.498771 41 H 8.878274 9.390179 8.242936 8.125058 6.780366 42 H 9.009254 9.531393 8.979585 8.580883 7.508062 31 32 33 34 35 31 H 0.000000 32 H 1.749544 0.000000 33 H 1.750685 1.757979 0.000000 34 H 3.018100 4.234839 3.543657 0.000000 35 H 3.572644 4.331301 3.180297 1.749681 0.000000 36 H 4.223422 4.912736 4.322028 1.749033 1.761692 37 H 3.097741 3.551790 4.271737 3.134209 4.286972 38 H 4.276384 4.335360 4.912260 3.579866 4.260632 39 H 3.655987 3.208053 4.346176 4.301792 4.907731 40 H 9.736030 9.464757 9.318917 8.005356 7.351897 41 H 9.527711 9.198750 9.362149 7.995520 7.670404 42 H 9.194243 9.172805 9.075597 7.182544 6.874180 36 37 38 39 40 36 H 0.000000 37 H 3.543981 0.000000 38 H 3.072635 1.748435 0.000000 39 H 4.266616 1.749286 1.759712 0.000000 40 H 6.271693 8.189771 6.508797 7.714182 0.000000 41 H 6.357196 7.534529 5.791468 6.956253 1.761508 42 H 5.488417 7.295985 5.652166 7.111348 1.774303 41 42 41 H 0.000000 42 H 1.763880 0.000000 Interatomic angles: C1-C2-N3=121.5081 C2-N3-C4=119.5542 N3-C4-C5=121.4124 C2-C1-C6=120.6378 C1-C6-C7=122.5348 C6-C7-Si8=115.8341 C7-Si8-C9=108.5095 C7-Si8-C10=107.2494 C9-Si8-C10=108.3882 C7-Si8-C11=112.6626 C9-Si8-C11=109.617 C10-Si8-C11=110.2929 C6-C7-Si12=108.7899 Si8-C7-Si12=118.3307 C7-Si12-C13=110.0417 C7-Si12-C14=107.2192 C13-Si12-C14=109.3988 C7-Si12-C15=110.3092 C13-Si12-C15=110.723 C14-Si12-C15=109.0721 C2-N3-C16=120.9976 C4-N3-C16=119.448 C2-C1-H17=118.7818 C6-C1-H17=120.5789 C1-C2-H18=121.7077 N3-C2-H18=116.7835 N3-C4-H19=116.5778 C5-C4-H19=122.0094 C4-C5-H20=119.0466 C6-C7-H21=106.9999 Si8-C7-H21=103.63 Si12-C7-H21=101.4485 Si8-C9-H22=109.5383 Si8-C9-H23=113.5462 H22-C9-H23=107.1215 Si8-C9-H24=111.3582 H22-C9-H24=107.1313 H23-C9-H24=107.8633 Si8-C10-H25=109.4917 Si8-C10-H26=111.5592 H25-C10-H26=107.0333 Si8-C10-H27=113.4066 H25-C10-H27=107.2107 H26-C10-H27=107.8544 Si8-C11-H28=109.1843 Si8-C11-H29=112.4754 H28-C11-H29=107.0214 Si8-C11-H30=113.4422 H28-C11-H30=106.7737 H29-C11-H30=107.5996 Si12-C13-H31=109.0328 Si12-C13-H32=113.0748 H31-C13-H32=107.1344 Si12-C13-H33=112.1767 H31-C13-H33=107.1517 H32-C13-H33=107.9861 Si12-C14-H34=109.7149 Si12-C14-H35=112.1146 H34-C14-H35=106.9947 Si12-C14-H36=112.5777 H34-C14-H36=107.0126 H35-C14-H36=108.1481 Si12-C15-H37=109.4185 Si12-C15-H38=112.2182 H37-C15-H38=106.9342 Si12-C15-H39=112.8066 H37-C15-H39=107.0804 H38-C15-H39=108.0915 N3-C16-H40=109.0678 N3-C16-H41=108.8325 H40-C16-H41=109.5073 N3-C16-H42=109.1354 H40-C16-H42=110.5617 H41-C16-H42=109.7067 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.399058 -0.549965 0.849945 2 6 0 2.751781 -0.589320 1.011559 3 7 0 3.587204 -0.151636 0.052827 4 6 0 3.081569 0.338115 -1.097031 5 6 0 1.739430 0.402323 -1.310963 6 6 0 0.833962 -0.038910 -0.329262 7 6 0 -0.638789 0.013926 -0.555244 8 14 0 -1.618444 -1.596261 -0.113061 9 6 0 -0.525955 -3.085429 -0.494220 10 6 0 -3.122140 -1.660538 -1.238602 11 6 0 -2.151593 -1.648674 1.693327 12 14 0 -1.315104 1.719991 0.105933 13 6 0 -3.176451 1.807196 -0.124627 14 6 0 -0.494557 3.076776 -0.910671 15 6 0 -0.857285 1.946375 1.916492 16 6 0 5.068796 -0.196000 0.243932 17 1 0 0.776417 -0.908471 1.639547 18 1 0 3.200107 -0.973398 1.902430 19 1 0 3.788666 0.667639 -1.828686 20 1 0 1.379938 0.792304 -2.238843 21 1 0 -0.793352 0.121994 -1.632822 22 1 0 -1.105710 -3.999888 -0.384052 23 1 0 0.335064 -3.171515 0.162671 24 1 0 -0.162178 -3.058055 -1.519569 25 1 0 -3.644190 -2.604657 -1.093711 26 1 0 -2.838516 -1.610886 -2.288082 27 1 0 -3.836550 -0.866321 -1.049170 28 1 0 -2.712759 -2.563709 1.874254 29 1 0 -2.801515 -0.819123 1.958923 30 1 0 -1.316970 -1.649090 2.391056 31 1 0 -3.525554 2.793482 0.175895 32 1 0 -3.714363 1.080394 0.476875 33 1 0 -3.468478 1.666157 -1.162305 34 1 0 -0.898530 4.045814 -0.623688 35 1 0 -0.678964 2.958332 -1.976668 36 1 0 0.580669 3.121914 -0.755961 37 1 0 -1.247164 2.898486 2.272060 38 1 0 0.219204 1.968174 2.068807 39 1 0 -1.272892 1.172573 2.555896 40 1 0 5.512966 -0.747475 -0.570469 41 1 0 5.284693 -0.693339 1.175347 42 1 0 5.452254 0.812639 0.272448 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5596885 0.3064929 0.2433428 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1427.5181130817 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.67990079 A.U. after 10 cycles Convg = 0.2979D-08 -V/T = 2.0050 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000052253 0.004391293 -0.000024263 2 6 -0.000002118 -0.000021537 -0.000007208 3 7 0.000011288 0.000038063 0.000002903 4 6 -0.000002054 -0.000001923 -0.000000372 5 6 -0.000004304 0.000002867 0.000002219 6 6 -0.001030770 -0.006644615 0.000004404 7 6 0.003845172 0.002266125 0.000113427 8 14 0.000028480 -0.000032388 -0.000001582 9 6 0.000000840 0.000004390 0.000001426 10 6 -0.000001976 -0.000001269 0.000000311 11 6 0.000004644 0.000003392 -0.000004799 12 14 -0.002761126 -0.000033796 -0.000082562 13 6 0.000011076 0.000001113 0.000001096 14 6 -0.000010849 -0.000000067 0.000008504 15 6 0.000001269 -0.000012925 -0.000004973 16 6 -0.000004730 -0.000007011 -0.000000937 17 1 -0.000002527 -0.000010955 0.000001183 18 1 -0.000000542 -0.000002259 0.000000996 19 1 -0.000000357 0.000000492 -0.000000638 20 1 0.000002933 0.000000438 -0.000002294 21 1 0.000008350 0.000042195 -0.000000034 22 1 -0.000003960 0.000001316 0.000002201 23 1 -0.000001730 0.000016831 0.000009904 24 1 -0.000000494 -0.000000706 -0.000001737 25 1 -0.000001997 0.000003136 -0.000002339 26 1 -0.000001203 -0.000004537 0.000000306 27 1 0.000003918 0.000000817 0.000002657 28 1 -0.000003253 0.000002362 0.000000599 29 1 0.000001703 0.000016959 -0.000000175 30 1 -0.000005862 0.000007843 -0.000011909 31 1 0.000008878 -0.000001413 -0.000000411 32 1 -0.000009464 0.000006627 0.000000541 33 1 -0.000005756 -0.000007801 0.000000091 34 1 -0.000005453 0.000004593 0.000010081 35 1 -0.000002711 -0.000002202 -0.000006399 36 1 0.000004591 -0.000003928 -0.000000265 37 1 -0.000008971 -0.000004860 -0.000013140 38 1 0.000005002 0.000010291 -0.000000105 39 1 -0.000013253 -0.000022125 0.000003099 40 1 -0.000006876 -0.000005411 0.000002692 41 1 -0.000001901 0.000005975 0.000000538 42 1 0.000008346 -0.000005392 -0.000003035 ------------------------------------------------------------------- Cartesian Forces: Max 0.006644615 RMS 0.000854842 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000005( 1) 3 N 2 0.000003( 2) 1 0.000001( 42) 4 C 3 -0.000003( 3) 2 -0.000013( 43) 1 0.000012( 82) 0 5 C 4 0.000000( 4) 3 -0.000005( 44) 2 0.000007( 83) 0 6 C 1 0.000006( 5) 2 -0.000004( 45) 3 0.000039( 84) 0 7 C 6 -0.000004( 6) 1 0.000011( 46) 2 0.000038( 85) 0 8 Si 7 -0.000021( 7) 6 0.000029( 47) 1 0.000175( 86) 0 9 C 8 -0.000011( 8) 7 -0.000065( 48) 6 0.000079( 87) 0 10 C 8 -0.000001( 9) 7 0.000005( 49) 6 0.000011( 88) 0 11 C 8 0.000016( 10) 7 -0.000074( 50) 6 0.000098( 89) 0 12 Si 7 -0.000034( 11) 6 0.000016( 51) 1 -0.009855( 90) 0 13 C 12 -0.000001( 12) 7 -0.000009( 52) 6 0.000009( 91) 0 14 C 12 -0.000009( 13) 7 -0.000018( 53) 6 -0.000034( 92) 0 15 C 12 -0.000007( 14) 7 -0.000088( 54) 6 -0.000082( 93) 0 16 C 3 -0.000001( 15) 2 -0.000014( 55) 1 -0.000001( 94) 0 17 H 1 0.000002( 16) 2 -0.000005( 56) 3 -0.000019( 95) 0 18 H 2 0.000001( 17) 1 0.000001( 57) 6 0.000004( 96) 0 19 H 4 -0.000001( 18) 3 0.000001( 58) 2 -0.000001( 97) 0 20 H 5 0.000004( 19) 4 0.000001( 59) 3 -0.000001( 98) 0 21 H 7 -0.000005( 20) 6 0.000003( 60) 1 -0.000084( 99) 0 22 H 9 0.000000( 21) 8 0.000001( 61) 7 -0.000009( 100) 0 23 H 9 0.000012( 22) 8 -0.000028( 62) 7 -0.000013( 101) 0 24 H 9 -0.000001( 23) 8 0.000000( 63) 7 -0.000004( 102) 0 25 H 10 0.000000( 24) 8 0.000001( 64) 7 0.000008( 103) 0 26 H 10 0.000001( 25) 8 0.000000( 65) 7 0.000009( 104) 0 27 H 10 -0.000001( 26) 8 -0.000001( 66) 7 0.000009( 105) 0 28 H 11 0.000000( 27) 8 0.000008( 67) 7 0.000001( 106) 0 29 H 11 0.000014( 28) 8 -0.000001( 68) 7 -0.000019( 107) 0 30 H 11 -0.000005( 29) 8 0.000028( 69) 7 0.000011( 108) 0 31 H 13 -0.000001( 30) 12 0.000001( 70) 7 0.000017( 109) 0 32 H 13 0.000005( 31) 12 -0.000006( 71) 7 0.000019( 110) 0 33 H 13 -0.000001( 32) 12 0.000000( 72) 7 0.000018( 111) 0 34 H 14 0.000000( 33) 12 0.000002( 73) 7 0.000024( 112) 0 35 H 14 0.000001( 34) 12 -0.000013( 74) 7 0.000007( 113) 0 36 H 14 -0.000001( 35) 12 0.000005( 75) 7 0.000010( 114) 0 37 H 15 0.000000( 36) 12 0.000000( 76) 7 0.000032( 115) 0 38 H 15 0.000000( 37) 12 0.000002( 77) 7 0.000022( 116) 0 39 H 15 0.000020( 38) 12 -0.000015( 78) 7 0.000029( 117) 0 40 H 16 0.000001( 39) 3 0.000005( 79) 2 -0.000017( 118) 0 41 H 16 0.000001( 40) 3 0.000000( 80) 2 -0.000012( 119) 0 42 H 16 -0.000002( 41) 3 -0.000005( 81) 2 -0.000019( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.009854639 RMS 0.000900045 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 8 out of a maximum of 130 on scan point 2 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 3 5 6 4 7 8 Trust test= 8.54D-01 RLast= 4.48D-02 DXMaxT set to 1.50D-01 Eigenvalues --- 0.00051 0.00220 0.00364 0.00398 0.00446 Eigenvalues --- 0.00500 0.00665 0.01350 0.02425 0.03623 Eigenvalues --- 0.04095 0.07115 0.07619 0.07727 0.07824 Eigenvalues --- 0.07877 0.07920 0.07983 0.08052 0.08116 Eigenvalues --- 0.08172 0.08212 0.08414 0.08765 0.09009 Eigenvalues --- 0.09624 0.10265 0.11200 0.12205 0.15729 Eigenvalues --- 0.16442 0.16887 0.17753 0.18183 0.18322 Eigenvalues --- 0.18590 0.18868 0.19469 0.19745 0.20061 Eigenvalues --- 0.20134 0.20463 0.20608 0.21701 0.21886 Eigenvalues --- 0.22347 0.23042 0.24246 0.25653 0.28182 Eigenvalues --- 0.29302 0.29881 0.30156 0.30221 0.30279 Eigenvalues --- 0.31034 0.31325 0.31633 0.31793 0.32211 Eigenvalues --- 0.32350 0.32523 0.32735 0.32977 0.33256 Eigenvalues --- 0.33628 0.33725 0.34128 0.34280 0.34670 Eigenvalues --- 0.34791 0.35141 0.35292 0.36394 0.37239 Eigenvalues --- 0.37631 0.38227 0.38296 0.38336 0.38386 Eigenvalues --- 0.38411 0.38466 0.38487 0.38514 0.38558 Eigenvalues --- 0.38595 0.38744 0.38804 0.39023 0.39142 Eigenvalues --- 0.39231 0.39293 0.39459 0.39529 0.39834 Eigenvalues --- 0.40624 0.40854 0.41083 0.41240 0.41317 Eigenvalues --- 0.41620 0.43096 0.43499 0.44395 0.44688 Eigenvalues --- 0.46895 0.47305 0.49062 0.50074 0.51820 Eigenvalues --- 0.55611 0.56715 0.61117 0.62776 0.69856 Eigenvalues --- 0.79564 1.97090 3.42394 24.156301000.00000 RFO step: Lambda=-1.36513389D-06. Quartic linear search produced a step of -0.12329. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57553 -0.00001 0.00002 -0.00004 -0.00003 2.57550 r2 2.54143 0.00000 -0.00003 0.00004 0.00002 2.54144 r3 2.54777 0.00000 0.00002 -0.00002 0.00000 2.54777 r4 2.57116 0.00000 -0.00002 0.00002 0.00000 2.57115 r5 2.65306 0.00001 -0.00002 0.00005 0.00003 2.65308 r6 2.81744 0.00000 0.00000 -0.00010 -0.00010 2.81734 r7 3.65844 -0.00002 0.00003 0.00007 0.00010 3.65854 r8 3.56374 -0.00001 0.00000 -0.00004 -0.00005 3.56370 r9 3.55152 0.00000 0.00001 -0.00002 -0.00001 3.55151 r10 3.56053 0.00002 0.00001 0.00004 0.00004 3.56058 r11 3.68628 -0.00003 0.00003 -0.00004 -0.00001 3.68627 r12 3.54815 0.00000 0.00000 0.00002 0.00002 3.54817 r13 3.55934 -0.00001 0.00001 -0.00002 0.00000 3.55933 r14 3.55498 -0.00001 -0.00001 -0.00004 -0.00005 3.55494 r15 2.82424 0.00000 0.00000 -0.00001 -0.00001 2.82424 r16 2.01739 0.00000 0.00000 0.00003 0.00003 2.01743 r17 2.01959 0.00000 -0.00001 0.00000 0.00000 2.01959 r18 2.02112 0.00000 0.00001 -0.00001 0.00000 2.02112 r19 2.01969 0.00000 0.00000 0.00001 0.00001 2.01970 r20 2.06728 -0.00001 -0.00002 -0.00002 -0.00003 2.06725 r21 2.05667 0.00000 0.00000 0.00000 -0.00001 2.05666 r22 2.05300 0.00001 0.00001 0.00001 0.00002 2.05302 r23 2.05661 0.00000 0.00000 -0.00001 -0.00001 2.05661 r24 2.05702 0.00000 0.00000 -0.00001 -0.00001 2.05701 r25 2.05652 0.00000 0.00000 0.00000 0.00000 2.05651 r26 2.05020 0.00000 0.00001 0.00003 0.00004 2.05024 r27 2.05705 0.00000 0.00000 0.00000 0.00000 2.05706 r28 2.05372 0.00001 -0.00001 0.00000 -0.00001 2.05371 r29 2.05574 -0.00001 -0.00001 0.00000 -0.00001 2.05574 r30 2.05707 0.00000 0.00000 -0.00001 -0.00001 2.05706 r31 2.05224 0.00001 -0.00001 0.00002 0.00002 2.05225 r32 2.05446 0.00000 0.00000 0.00001 0.00001 2.05447 r33 2.05675 0.00000 0.00000 0.00001 0.00000 2.05676 r34 2.05658 0.00000 0.00000 0.00000 0.00000 2.05658 r35 2.05458 0.00000 0.00000 -0.00001 -0.00001 2.05457 r36 2.05707 0.00000 0.00000 0.00000 0.00001 2.05707 r37 2.05494 0.00000 -0.00001 0.00002 0.00001 2.05496 r38 2.05306 0.00002 -0.00001 -0.00004 -0.00005 2.05302 r39 2.03938 0.00000 0.00001 0.00001 0.00003 2.03941 r40 2.03660 0.00000 -0.00001 0.00001 0.00000 2.03660 r41 2.03986 0.00000 0.00000 -0.00002 -0.00002 2.03984 a1 2.12072 0.00000 0.00000 -0.00001 -0.00001 2.12071 a2 2.08661 -0.00001 0.00000 0.00000 0.00000 2.08661 a3 2.11905 -0.00001 0.00000 0.00001 0.00001 2.11906 a4 2.10553 0.00000 0.00000 0.00001 0.00001 2.10554 a5 2.13864 0.00001 0.00002 -0.00007 -0.00005 2.13859 a6 2.02169 0.00003 0.00004 0.00045 0.00049 2.02218 a7 1.89385 -0.00006 -0.00006 0.00010 0.00004 1.89389 a8 1.87186 0.00001 -0.00007 -0.00029 -0.00036 1.87149 a9 1.96633 -0.00007 0.00016 0.00017 0.00034 1.96667 a10 1.89874 0.00002 -0.00007 -0.00013 -0.00020 1.89854 a11 1.92059 -0.00001 -0.00004 -0.00048 -0.00052 1.92007 a12 1.87133 -0.00002 -0.00003 0.00014 0.00011 1.87144 a13 1.92526 -0.00009 0.00009 0.00007 0.00016 1.92542 a14 2.11181 -0.00001 0.00011 -0.00010 0.00002 2.11182 a15 2.07313 0.00000 -0.00001 0.00002 0.00001 2.07314 a16 2.12420 0.00000 -0.00001 0.00002 0.00001 2.12421 a17 2.03467 0.00000 -0.00002 0.00001 -0.00001 2.03466 a18 2.07775 0.00000 0.00001 0.00000 0.00001 2.07776 a19 1.86750 0.00000 0.00003 0.00004 0.00007 1.86757 a20 1.91180 0.00000 0.00003 0.00005 0.00008 1.91188 a21 1.98176 -0.00003 -0.00004 -0.00013 -0.00018 1.98158 a22 1.94357 0.00000 0.00000 0.00002 0.00002 1.94359 a23 1.91099 0.00000 0.00002 0.00014 0.00016 1.91115 a24 1.94708 0.00000 0.00002 -0.00004 -0.00001 1.94706 a25 1.97932 0.00000 -0.00004 -0.00013 -0.00017 1.97915 a26 1.90562 0.00001 -0.00007 -0.00006 -0.00012 1.90550 a27 1.96307 0.00000 0.00002 -0.00002 0.00000 1.96307 a28 1.97994 0.00003 0.00006 0.00013 0.00019 1.98013 a29 1.90298 0.00000 0.00001 0.00012 0.00013 1.90311 a30 1.97353 -0.00001 0.00002 -0.00003 -0.00001 1.97352 a31 1.95785 0.00000 -0.00003 -0.00007 -0.00010 1.95776 a32 1.91489 0.00000 0.00000 -0.00006 -0.00006 1.91483 a33 1.95677 -0.00001 0.00003 0.00000 0.00003 1.95680 a34 1.96485 0.00000 -0.00003 0.00005 0.00002 1.96487 a35 1.90971 0.00000 -0.00004 0.00007 0.00003 1.90974 a36 1.95858 0.00000 0.00003 -0.00017 -0.00013 1.95844 a37 1.96885 -0.00002 0.00001 0.00009 0.00011 1.96895 a38 1.90359 0.00000 0.00002 0.00005 0.00007 1.90366 a39 1.89948 0.00000 -0.00001 0.00001 0.00000 1.89948 a40 1.90477 -0.00001 -0.00001 -0.00005 -0.00006 1.90471 d1 -0.00034 0.00001 -0.00003 -0.00011 -0.00014 -0.00048 d2 0.00175 0.00001 0.00003 0.00010 0.00013 0.00188 d3 -0.00715 0.00004 0.00001 0.00002 0.00003 -0.00712 d4 3.13268 0.00004 0.00014 0.00048 0.00063 3.13330 d6 5.69051 0.00008 0.00026 0.00309 0.00336 5.69387 d7 3.65040 0.00001 0.00026 0.00284 0.00310 3.65350 d8 1.52902 0.00010 0.00029 0.00319 0.00347 1.53249 d10 3.16493 0.00001 0.00000 -0.00239 -0.00240 3.16253 d11 1.08983 -0.00003 0.00002 -0.00223 -0.00221 1.08762 d12 5.30217 -0.00008 0.00004 -0.00226 -0.00222 5.29995 d13 3.13809 0.00000 0.00024 0.00035 0.00059 3.13868 d14 3.14204 -0.00002 -0.00004 -0.00017 -0.00020 3.14184 d15 3.14009 0.00000 0.00000 0.00001 0.00001 3.14010 d16 3.14745 0.00000 0.00002 0.00006 0.00008 3.14754 d17 3.14774 0.00000 -0.00002 -0.00008 -0.00010 3.14765 d18 3.47076 -0.00008 0.00014 -0.00013 0.00001 3.47077 d19 3.27813 -0.00001 -0.00004 -0.00077 -0.00081 3.27733 d20 1.18904 -0.00001 -0.00004 -0.00075 -0.00079 1.18825 d21 5.34319 0.00000 -0.00001 -0.00067 -0.00068 5.34251 d22 3.03873 0.00001 -0.00043 0.00235 0.00191 3.04064 d23 0.97415 0.00001 -0.00046 0.00223 0.00177 0.97592 d24 5.12764 0.00001 -0.00045 0.00235 0.00191 5.12954 d25 3.12147 0.00000 -0.00001 0.00068 0.00067 3.12215 d26 1.05075 -0.00002 0.00003 0.00073 0.00076 1.05151 d27 5.19739 0.00001 -0.00003 0.00076 0.00073 5.19813 d28 3.21892 0.00002 -0.00032 0.00169 0.00137 3.22030 d29 1.14095 0.00002 -0.00034 0.00161 0.00128 1.14222 d30 5.28752 0.00002 -0.00032 0.00171 0.00139 5.28891 d31 3.06994 0.00002 -0.00128 -0.00056 -0.00185 3.06809 d32 0.99763 0.00001 -0.00130 -0.00055 -0.00185 0.99578 d33 5.14779 0.00001 -0.00131 -0.00061 -0.00192 5.14587 d34 3.14840 0.00003 -0.00042 0.00177 0.00134 3.14974 d35 1.07968 0.00002 -0.00039 0.00183 0.00144 1.08112 d36 5.22679 0.00003 -0.00043 0.00188 0.00145 5.22824 d37 2.17325 -0.00002 -0.00280 -0.00480 -0.00760 2.16564 d38 6.37219 -0.00001 -0.00285 -0.00494 -0.00779 6.36439 d39 4.28303 -0.00002 -0.00275 -0.00484 -0.00759 4.27544 d5 5.47699 0.00017 0.00012 0.00036 0.00048 5.47747 d9 1.57080 -0.00985 0.00000 0.00000 0.00000 1.57080 Item Value Threshold Converged? Maximum Force 0.000175 0.002500 YES RMS Force 0.000028 0.001667 YES Maximum Displacement 0.007792 0.010000 YES RMS Displacement 0.001479 0.006667 YES Predicted change in Energy=-7.904524D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! r1 1.3629 -DE/DX = 0.0 ! ! r2 1.3449 -DE/DX = 0.0 ! ! r3 1.3482 -DE/DX = 0.0 ! ! r4 1.3606 -DE/DX = 0.0 ! ! r5 1.4039 -DE/DX = 0.0 ! ! r6 1.4909 -DE/DX = 0.0 ! ! r7 1.936 -DE/DX = 0.0 ! ! r8 1.8859 -DE/DX = 0.0 ! ! r9 1.8794 -DE/DX = 0.0 ! ! r10 1.8842 -DE/DX = 0.0 ! ! r11 1.9507 -DE/DX = 0.0 ! ! r12 1.8776 -DE/DX = 0.0 ! ! r13 1.8835 -DE/DX = 0.0 ! ! r14 1.8812 -DE/DX = 0.0 ! ! r15 1.4945 -DE/DX = 0.0 ! ! r16 1.0676 -DE/DX = 0.0 ! ! r17 1.0687 -DE/DX = 0.0 ! ! r18 1.0695 -DE/DX = 0.0 ! ! r19 1.0688 -DE/DX = 0.0 ! ! r20 1.094 -DE/DX = 0.0 ! ! r21 1.0883 -DE/DX = 0.0 ! ! r22 1.0864 -DE/DX = 0.0 ! ! r23 1.0883 -DE/DX = 0.0 ! ! r24 1.0885 -DE/DX = 0.0 ! ! r25 1.0883 -DE/DX = 0.0 ! ! r26 1.0849 -DE/DX = 0.0 ! ! r27 1.0885 -DE/DX = 0.0 ! ! r28 1.0868 -DE/DX = 0.0 ! ! r29 1.0879 -DE/DX = 0.0 ! ! r30 1.0886 -DE/DX = 0.0 ! ! r31 1.086 -DE/DX = 0.0 ! ! r32 1.0872 -DE/DX = 0.0 ! ! r33 1.0884 -DE/DX = 0.0 ! ! r34 1.0883 -DE/DX = 0.0 ! ! r35 1.0872 -DE/DX = 0.0 ! ! r36 1.0886 -DE/DX = 0.0 ! ! r37 1.0874 -DE/DX = 0.0 ! ! r38 1.0864 -DE/DX = 0.0 ! ! r39 1.0792 -DE/DX = 0.0 ! ! r40 1.0777 -DE/DX = 0.0 ! ! r41 1.0794 -DE/DX = 0.0 ! ! a1 121.5081 -DE/DX = 0.0 ! ! a2 119.5542 -DE/DX = 0.0 ! ! a3 121.4124 -DE/DX = 0.0 ! ! a4 120.6378 -DE/DX = 0.0 ! ! a5 122.5348 -DE/DX = 0.0 ! ! a6 115.8341 -DE/DX = 0.0 ! ! a7 108.5095 -DE/DX = -0.0001 ! ! a8 107.2494 -DE/DX = 0.0 ! ! a9 112.6626 -DE/DX = -0.0001 ! ! a10 108.7899 -DE/DX = 0.0 ! ! a11 110.0417 -DE/DX = 0.0 ! ! a12 107.2192 -DE/DX = 0.0 ! ! a13 110.3092 -DE/DX = -0.0001 ! ! a14 120.9976 -DE/DX = 0.0 ! ! a15 118.7818 -DE/DX = 0.0 ! ! a16 121.7077 -DE/DX = 0.0 ! ! a17 116.5778 -DE/DX = 0.0 ! ! a18 119.0466 -DE/DX = 0.0 ! ! a19 106.9999 -DE/DX = 0.0 ! ! a20 109.5383 -DE/DX = 0.0 ! ! a21 113.5462 -DE/DX = 0.0 ! ! a22 111.3582 -DE/DX = 0.0 ! ! a23 109.4917 -DE/DX = 0.0 ! ! a24 111.5592 -DE/DX = 0.0 ! ! a25 113.4066 -DE/DX = 0.0 ! ! a26 109.1843 -DE/DX = 0.0 ! ! a27 112.4754 -DE/DX = 0.0 ! ! a28 113.4422 -DE/DX = 0.0 ! ! a29 109.0328 -DE/DX = 0.0 ! ! a30 113.0748 -DE/DX = 0.0 ! ! a31 112.1767 -DE/DX = 0.0 ! ! a32 109.7149 -DE/DX = 0.0 ! ! a33 112.1146 -DE/DX = 0.0 ! ! a34 112.5777 -DE/DX = 0.0 ! ! a35 109.4185 -DE/DX = 0.0 ! ! a36 112.2182 -DE/DX = 0.0 ! ! a37 112.8066 -DE/DX = 0.0 ! ! a38 109.0678 -DE/DX = 0.0 ! ! a39 108.8325 -DE/DX = 0.0 ! ! a40 109.1354 -DE/DX = 0.0 ! ! d1 -0.0196 -DE/DX = 0.0 ! ! d2 0.1003 -DE/DX = 0.0 ! ! d3 -0.4098 -DE/DX = 0.0 ! ! d4 179.4891 -DE/DX = 0.0 ! ! d6 326.0422 -DE/DX = 0.0001 ! ! d7 209.1523 -DE/DX = 0.0 ! ! d8 87.6063 -DE/DX = 0.0001 ! ! d10 181.3372 -DE/DX = 0.0 ! ! d11 62.4427 -DE/DX = 0.0 ! ! d12 303.7922 -DE/DX = -0.0001 ! ! d13 179.7996 -DE/DX = 0.0 ! ! d14 180.0257 -DE/DX = 0.0 ! ! d15 179.9136 -DE/DX = 0.0 ! ! d16 180.3358 -DE/DX = 0.0 ! ! d17 180.3525 -DE/DX = 0.0 ! ! d18 198.86 -DE/DX = -0.0001 ! ! d19 187.8233 -DE/DX = 0.0 ! ! d20 68.1271 -DE/DX = 0.0 ! ! d21 306.1425 -DE/DX = 0.0 ! ! d22 174.1064 -DE/DX = 0.0 ! ! d23 55.8147 -DE/DX = 0.0 ! ! d24 293.7919 -DE/DX = 0.0 ! ! d25 178.8472 -DE/DX = 0.0 ! ! d26 60.2036 -DE/DX = 0.0 ! ! d27 297.7888 -DE/DX = 0.0 ! ! d28 184.4308 -DE/DX = 0.0 ! ! d29 65.3714 -DE/DX = 0.0 ! ! d30 302.9526 -DE/DX = 0.0 ! ! d31 175.8947 -DE/DX = 0.0 ! ! d32 57.16 -DE/DX = 0.0 ! ! d33 294.9464 -DE/DX = 0.0 ! ! d34 180.3899 -DE/DX = 0.0 ! ! d35 61.8609 -DE/DX = 0.0 ! ! d36 299.4729 -DE/DX = 0.0 ! ! d37 124.5178 -DE/DX = 0.0 ! ! d38 365.0994 -DE/DX = 0.0 ! ! d39 245.3997 -DE/DX = 0.0 ! ! d5 313.8083 -DE/DX = 0.0002 ! ! d9 90.0 -DE/DX = -0.0099 ! ------------------------------------------------------------------------ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.362912( 1) 3 3 N 2 1.344866( 2) 1 121.508( 42) 4 4 C 3 1.348220( 3) 2 119.554( 43) 1 -0.020( 82) 0 5 5 C 4 1.360598( 4) 3 121.412( 44) 2 0.100( 83) 0 6 6 C 1 1.403937( 5) 2 120.638( 45) 3 -0.410( 84) 0 7 7 C 6 1.490924( 6) 1 122.535( 46) 2 179.489( 85) 0 8 8 Si 7 1.935963( 7) 6 115.834( 47) 1 313.808( 86) 0 9 9 C 8 1.885853( 8) 7 108.509( 48) 6 326.042( 87) 0 10 10 C 8 1.879381( 9) 7 107.249( 49) 6 209.152( 88) 0 11 11 C 8 1.884154( 10) 7 112.663( 50) 6 87.606( 89) 0 12 12 Si 7 1.950697( 11) 6 108.790( 51) 1 105.000( 90) 0 13 13 C 12 1.877598( 12) 7 110.042( 52) 6 181.337( 91) 0 14 14 C 12 1.883520( 13) 7 107.219( 53) 6 62.443( 92) 0 15 15 C 12 1.881216( 14) 7 110.309( 54) 6 303.792( 93) 0 16 16 C 3 1.494525( 15) 2 120.998( 55) 1 179.800( 94) 0 17 17 H 1 1.067558( 16) 2 118.782( 56) 3 180.026( 95) 0 18 18 H 2 1.068720( 17) 1 121.708( 57) 6 179.914( 96) 0 19 19 H 4 1.069529( 18) 3 116.578( 58) 2 180.336( 97) 0 20 20 H 5 1.068776( 19) 4 119.047( 59) 3 180.352( 98) 0 21 21 H 7 1.093958( 20) 6 107.000( 60) 1 198.860( 99) 0 22 22 H 9 1.088342( 21) 8 109.538( 61) 7 187.823(100) 0 23 23 H 9 1.086402( 22) 8 113.546( 62) 7 68.127(101) 0 24 24 H 9 1.088312( 23) 8 111.358( 63) 7 306.142(102) 0 25 25 H 10 1.088526( 24) 8 109.492( 64) 7 174.106(103) 0 26 26 H 10 1.088263( 25) 8 111.559( 65) 7 55.815(104) 0 27 27 H 10 1.084918( 26) 8 113.407( 66) 7 293.792(105) 0 28 28 H 11 1.088545( 27) 8 109.184( 67) 7 178.847(106) 0 29 29 H 11 1.086781( 28) 8 112.475( 68) 7 60.204(107) 0 30 30 H 11 1.087852( 29) 8 113.442( 69) 7 297.789(108) 0 31 31 H 13 1.088553( 30) 12 109.033( 70) 7 184.431(109) 0 32 32 H 13 1.085998( 31) 12 113.075( 71) 7 65.371(110) 0 33 33 H 13 1.087175( 32) 12 112.177( 72) 7 302.953(111) 0 34 34 H 14 1.088387( 33) 12 109.715( 73) 7 175.895(112) 0 35 35 H 14 1.088295( 34) 12 112.115( 74) 7 57.160(113) 0 36 36 H 14 1.087236( 35) 12 112.578( 75) 7 294.946(114) 0 37 37 H 15 1.088553( 36) 12 109.419( 76) 7 180.390(115) 0 38 38 H 15 1.087429( 37) 12 112.218( 77) 7 61.861(116) 0 39 39 H 15 1.086433( 38) 12 112.807( 78) 7 299.473(117) 0 40 40 H 16 1.079194( 39) 3 109.068( 79) 2 124.518(118) 0 41 41 H 16 1.077725( 40) 3 108.832( 80) 2 365.099(119) 0 42 42 H 16 1.079447( 41) 3 109.135( 81) 2 245.400(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.362912 3 7 0 1.146587 0.000000 2.065765 4 6 0 2.326477 -0.000401 1.413418 5 6 0 2.385226 0.001225 0.054090 6 6 0 1.207925 0.008639 -0.715459 7 6 0 1.257384 -0.002216 -2.205522 8 14 0 0.094593 -1.280119 -3.078925 9 6 0 -0.022486 -2.820163 -1.996799 10 6 0 0.911117 -1.757377 -4.702990 11 6 0 -1.632165 -0.594486 -3.392374 12 14 0 1.735039 1.782554 -2.831348 13 6 0 1.767618 1.818963 -4.708310 14 6 0 3.456262 2.163824 -2.168268 15 6 0 0.522473 3.055492 -2.161807 16 6 0 1.133274 0.004482 3.560224 17 1 0 -0.935671 0.000420 -0.514003 18 1 0 -0.909189 -0.005132 1.924616 19 1 0 3.208059 -0.005989 2.018955 20 1 0 3.341087 -0.004911 -0.424003 21 1 0 2.261327 -0.330866 -2.489830 22 1 0 -0.557563 -3.601787 -2.532752 23 1 0 -0.550389 -2.654529 -1.061837 24 1 0 0.964063 -3.212813 -1.758118 25 1 0 0.339572 -2.553513 -5.176694 26 1 0 1.918861 -2.137572 -4.547368 27 1 0 0.970310 -0.938783 -5.412530 28 1 0 -2.229545 -1.348734 -3.901469 29 1 0 -1.620328 0.285581 -4.029897 30 1 0 -2.166137 -0.333464 -2.481241 31 1 0 2.111573 2.797554 -5.038465 32 1 0 0.790897 1.655922 -5.154208 33 1 0 2.452347 1.082351 -5.121223 34 1 0 3.794054 3.123807 -2.554166 35 1 0 4.188593 1.420879 -2.478282 36 1 0 3.480262 2.230837 -1.083365 37 1 0 0.798097 4.043945 -2.525043 38 1 0 0.533926 3.102693 -1.075463 39 1 0 -0.499728 2.871900 -2.480767 40 1 0 1.706558 -0.835910 3.920426 41 1 0 0.114058 -0.083308 3.899315 42 1 0 1.556329 0.932013 3.915071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362912 0.000000 3 N 2.362636 1.344866 0.000000 4 C 2.722176 2.327025 1.348220 0.000000 5 C 2.385839 2.720720 2.362428 1.360598 0.000000 6 C 1.403937 2.403910 2.781914 2.404861 1.406519 7 C 2.538769 3.783483 4.272725 3.773552 2.525448 8 Si 3.335781 4.623588 5.404927 5.176884 4.087129 9 C 3.455580 4.386512 5.081780 5.009817 4.238331 10 C 5.102610 6.380727 6.997133 6.519253 5.281618 11 C 3.811244 5.062620 6.153549 6.254552 5.326576 12 Si 3.768871 4.876441 5.244568 4.641849 3.452771 13 C 5.348017 6.579730 7.041477 6.410770 5.134789 14 C 4.618362 5.394174 5.286187 4.334601 3.280675 15 C 3.779209 4.693895 5.253372 5.037375 4.208158 16 C 3.736245 2.472349 1.494525 2.456122 3.722952 17 H 1.067558 2.097210 3.315268 3.789005 3.369137 18 H 2.128567 1.068720 2.060623 3.275803 3.788414 19 H 3.790495 3.274457 2.062011 1.069529 2.130212 20 H 3.367887 3.788925 3.318855 2.098945 1.068776 21 H 3.379693 4.479586 4.701655 3.917754 2.568494 22 H 4.438308 5.334786 6.084682 6.071237 5.322917 23 H 2.911521 3.637150 4.439386 4.631159 4.112925 24 H 3.787158 4.581748 4.997756 4.715337 3.953965 25 H 5.782206 7.028669 7.721717 7.341372 6.170290 26 H 5.378643 6.571351 6.992793 6.345441 5.095622 27 H 5.578378 6.908649 7.539051 7.022344 5.724468 28 H 4.691632 5.873982 6.987506 7.129050 6.226150 29 H 4.352826 5.638210 6.700334 6.729690 5.727501 30 H 3.310575 4.425027 5.635655 5.955072 5.220615 31 H 6.137685 7.298128 7.695946 7.035732 5.816223 32 H 5.471148 6.770558 7.415970 6.945152 5.692651 33 H 5.780347 7.016373 7.384395 6.624932 5.287456 34 H 5.538662 6.284625 6.173412 5.258915 4.305614 35 H 5.070019 5.858155 5.649873 4.542339 3.417669 36 H 4.273469 4.803450 4.509955 3.541690 2.732047 37 H 4.833869 5.666273 6.127843 5.848432 5.051187 38 H 3.326920 3.982141 4.457507 4.363136 3.784481 39 H 3.827759 4.824044 5.623977 5.603769 4.794708 40 H 4.356699 3.186215 2.109995 2.714307 4.013719 41 H 3.901872 2.540332 2.105935 3.328866 4.466666 42 H 4.314927 3.131186 2.111035 2.778631 4.057168 6 7 8 9 10 6 C 0.000000 7 C 1.490924 0.000000 8 Si 2.913139 1.935963 0.000000 9 C 3.340339 3.102009 1.885853 0.000000 10 C 4.371192 3.072107 1.879381 3.053620 0.000000 11 C 3.949145 3.179448 1.884154 3.080963 3.088416 12 Si 2.810981 1.950697 3.483149 4.997037 4.088155 13 C 4.419660 3.137034 3.880492 5.663767 3.677477 14 C 3.436640 3.086775 4.898046 6.080396 5.317744 15 C 3.441669 3.145089 4.452158 5.903180 5.456406 16 C 4.276336 5.767086 6.841590 6.339946 8.451876 17 H 2.153057 2.769608 3.046317 3.314858 4.903885 18 H 3.384134 4.663914 5.260095 4.907968 7.092887 19 H 3.387885 4.653102 6.107819 5.872161 7.316273 20 H 2.153023 2.741466 4.383433 4.659716 5.223564 21 H 2.091246 1.093958 2.437796 3.414012 2.959068 22 H 4.410746 4.044505 2.472601 1.088342 3.204497 23 H 3.210002 3.407466 2.524609 1.086402 4.024783 24 H 3.394755 3.254864 2.497162 1.088312 3.285327 25 H 5.217402 4.022357 2.466208 3.211529 1.088526 26 H 4.449177 3.237521 2.493893 3.277218 1.088263 27 H 4.797557 3.353278 2.515771 4.023984 1.084918 28 H 4.879480 4.104634 2.466354 3.265574 3.266984 29 H 4.365915 3.419414 2.509326 4.041316 3.321889 30 H 3.823522 3.450542 2.522753 3.318674 4.053787 31 H 5.223314 4.073563 4.953324 6.735331 4.722397 32 H 4.752889 3.414935 3.662236 5.537704 3.445093 33 H 4.702361 3.332496 3.912959 5.578211 3.257969 34 H 4.446704 4.040825 5.775461 7.085719 6.062568 35 H 3.739833 3.269799 4.941356 5.995953 5.078631 36 H 3.199537 3.344690 5.269898 6.214194 5.967248 37 H 4.441425 4.084661 5.398829 6.933136 6.197707 38 H 3.187012 3.382437 4.838999 6.019857 6.076307 39 H 3.772354 3.379903 4.236776 5.732501 5.325314 40 H 4.738494 6.198713 7.196296 6.476142 8.708912 41 H 4.743536 6.211506 7.080153 6.501783 8.799856 42 H 4.734534 6.198695 7.479718 7.177862 9.050973 11 12 13 14 15 11 C 0.000000 12 Si 4.159704 0.000000 13 C 4.372065 1.877598 0.000000 14 C 5.915978 1.883520 3.069570 0.000000 15 C 4.413514 1.881216 3.092583 3.066305 0.000000 16 C 7.506333 6.661520 8.489016 6.547874 6.513323 17 H 3.020602 3.959644 5.311034 5.167783 3.764957 18 H 5.398187 5.727736 7.381621 6.365001 5.302446 19 H 7.283994 5.375324 7.117683 4.722556 5.836420 20 H 5.821688 3.401430 4.915038 2.785523 4.508948 21 H 4.005416 2.204577 3.128445 2.784735 3.820816 22 H 3.307201 5.859720 6.286816 7.034622 6.754513 23 H 3.293239 5.295475 6.219490 6.363487 5.913147 24 H 4.033216 5.167197 5.887963 5.940329 6.296794 25 H 3.302928 5.123422 4.623553 6.404502 6.370552 26 H 4.040410 4.283212 3.962695 5.150313 5.882918 27 H 3.312468 3.827923 2.955807 5.131410 5.169332 28 H 1.088545 5.164112 5.163586 6.904379 5.476973 29 H 1.086781 3.864704 3.780170 5.724091 3.969101 30 H 1.087852 4.451885 5.006716 6.160013 4.337705 31 H 5.313297 2.458326 1.088553 3.232310 3.296503 32 H 3.746949 2.510602 1.085998 4.034597 3.314410 33 H 4.741723 2.499669 1.087175 3.301116 4.046708 34 H 6.631150 2.472920 3.232553 1.088387 3.295733 35 H 6.227237 2.505073 3.315511 1.088295 4.026482 36 H 6.280994 2.510419 4.030263 1.087236 3.254475 37 H 5.307869 2.466895 3.264532 3.275360 1.088553 38 H 4.871259 2.503711 4.045682 3.258181 1.087429 39 H 3.758892 2.510730 3.348356 4.030990 1.086433 40 H 8.042537 7.241797 9.028132 7.009427 7.317009 41 H 7.515273 7.170135 8.969064 7.282547 6.837841 42 H 8.117602 6.802171 8.671449 6.491080 6.519699 16 17 18 19 20 16 C 0.000000 17 H 4.569450 0.000000 18 H 2.616670 2.438770 0.000000 19 H 2.584638 4.856584 4.118329 0.000000 20 H 4.555063 4.277708 4.856013 2.446578 0.000000 21 H 6.163450 3.772855 5.444778 4.618548 2.353671 22 H 7.279317 4.146590 5.738267 6.915758 5.708223 23 H 5.591825 2.738124 4.008360 5.534616 4.750883 24 H 6.218069 3.934677 5.230758 5.439257 4.209601 25 H 9.138219 5.467130 7.647370 8.154475 6.171915 26 H 8.422505 5.383994 7.377788 7.022982 4.855214 27 H 9.023670 5.339516 7.631379 7.816943 5.601616 28 H 8.295577 3.869012 6.123061 8.149964 6.703027 29 H 8.079064 3.593269 6.003871 7.745124 6.140235 30 H 6.891997 2.344259 4.593397 7.017192 5.888097 31 H 9.093721 6.130286 8.091016 7.672633 5.537036 32 H 8.876137 5.220462 7.467205 7.749767 5.624649 33 H 8.846992 5.820284 7.882030 7.262074 4.902638 34 H 7.361773 6.023961 7.209039 5.572472 3.812040 35 H 6.914095 5.668701 6.885231 4.818977 2.640304 36 H 5.659322 4.979899 5.771897 3.834302 2.335101 37 H 7.311640 4.837388 6.253744 6.546587 5.222490 38 H 5.607827 3.478368 4.554298 5.137149 4.238130 39 H 6.883484 3.507648 5.277534 6.502109 5.220936 40 H 1.079194 5.229243 3.393462 2.561029 4.715540 41 H 1.077725 4.537214 2.225439 3.621405 5.395455 42 H 1.079447 5.166685 3.304381 2.683899 4.784428 21 22 23 24 25 21 H 0.000000 22 H 4.318206 0.000000 23 H 3.917182 1.749554 0.000000 24 H 3.244058 1.751201 1.757854 0.000000 25 H 3.981525 2.982309 4.211210 3.537136 0.000000 26 H 2.759517 3.512161 4.302716 3.138104 1.750203 27 H 3.252456 4.209407 4.917808 4.304182 1.749514 28 H 4.816296 3.121724 3.547982 4.274093 3.110957 29 H 4.221262 4.299133 4.312586 4.907017 3.635492 30 H 4.427473 3.643090 3.164284 4.314129 4.297984 31 H 4.037942 7.372547 7.254296 6.942763 5.638529 32 H 3.634337 6.027760 6.093155 5.938687 4.233620 33 H 2.992975 6.140105 6.281664 5.654546 4.205520 34 H 3.779968 8.010658 7.381761 6.985363 7.144442 35 H 2.604439 6.910582 6.408839 5.690987 6.155662 36 H 3.166429 7.240460 6.333515 6.034889 7.036283 37 H 4.613161 7.764992 6.987771 7.299059 7.125163 38 H 4.095567 6.947308 5.858458 6.366840 6.989316 39 H 4.228618 6.474154 5.705904 6.299892 6.116171 40 H 6.454008 7.376979 5.764038 6.200551 9.358227 41 H 6.744866 7.362218 5.627228 6.520955 9.408863 42 H 6.566174 8.160778 6.486229 7.050918 9.812726 26 27 28 29 30 26 H 0.000000 27 H 1.756517 0.000000 28 H 4.271852 3.562364 0.000000 29 H 4.320336 3.181532 1.748893 0.000000 30 H 4.920457 4.335455 1.746952 1.754839 0.000000 31 H 4.963244 3.924618 6.109809 4.610239 5.885700 32 H 4.003893 2.613698 4.440764 2.992643 4.454936 33 H 3.313883 2.523148 5.414618 4.290981 5.504946 34 H 5.930541 5.713880 7.622506 6.288787 6.890713 35 H 4.700572 4.953299 7.133633 6.118821 6.592444 36 H 5.789671 5.923515 7.304583 6.203393 6.357005 37 H 6.599778 5.761495 6.335784 4.715789 5.286805 38 H 6.436812 5.944251 5.953007 4.615800 4.590613 39 H 5.934242 5.027679 4.777490 3.216301 3.612654 40 H 8.569885 9.362517 8.771427 8.691004 7.498771 41 H 8.878274 9.390179 8.242936 8.125058 6.780366 42 H 9.009254 9.531393 8.979585 8.580883 7.508062 31 32 33 34 35 31 H 0.000000 32 H 1.749544 0.000000 33 H 1.750685 1.757979 0.000000 34 H 3.018100 4.234839 3.543657 0.000000 35 H 3.572644 4.331301 3.180297 1.749681 0.000000 36 H 4.223422 4.912736 4.322028 1.749033 1.761692 37 H 3.097741 3.551790 4.271737 3.134209 4.286972 38 H 4.276384 4.335360 4.912260 3.579866 4.260632 39 H 3.655987 3.208053 4.346176 4.301792 4.907731 40 H 9.676147 9.454980 9.272936 7.871299 7.224753 41 H 9.600694 9.243880 9.391297 8.091685 7.716097 42 H 9.162660 9.130266 9.081853 7.187656 6.931289 36 37 38 39 40 36 H 0.000000 37 H 3.543981 0.000000 38 H 3.072635 1.748435 0.000000 39 H 4.266616 1.749286 1.759712 0.000000 40 H 6.130978 8.135254 6.468892 7.719509 0.000000 41 H 6.443112 7.666453 5.922440 7.058004 1.761508 42 H 5.511155 7.192643 5.537381 6.992659 1.774303 41 42 41 H 0.000000 42 H 1.763880 0.000000 Interatomic angles: C1-C2-N3=121.5081 C2-N3-C4=119.5542 N3-C4-C5=121.4124 C2-C1-C6=120.6378 C1-C6-C7=122.5348 C6-C7-Si8=115.8341 C7-Si8-C9=108.5095 C7-Si8-C10=107.2494 C9-Si8-C10=108.3882 C7-Si8-C11=112.6626 C9-Si8-C11=109.617 C10-Si8-C11=110.2929 C6-C7-Si12=108.7899 Si8-C7-Si12=127.3206 C7-Si12-C13=110.0417 C7-Si12-C14=107.2192 C13-Si12-C14=109.3988 C7-Si12-C15=110.3092 C13-Si12-C15=110.723 C14-Si12-C15=109.0721 C2-N3-C16=120.9976 C4-N3-C16=119.448 C2-C1-H17=118.7818 C6-C1-H17=120.5789 C1-C2-H18=121.7077 N3-C2-H18=116.7835 N3-C4-H19=116.5778 C5-C4-H19=122.0094 C4-C5-H20=119.0466 C6-C7-H21=106.9999 Si8-C7-H21=103.63 Si12-C7-H21= 88.096 Si8-C9-H22=109.5383 Si8-C9-H23=113.5462 H22-C9-H23=107.1215 Si8-C9-H24=111.3582 H22-C9-H24=107.1313 H23-C9-H24=107.8633 Si8-C10-H25=109.4917 Si8-C10-H26=111.5592 H25-C10-H26=107.0333 Si8-C10-H27=113.4066 H25-C10-H27=107.2107 H26-C10-H27=107.8544 Si8-C11-H28=109.1843 Si8-C11-H29=112.4754 H28-C11-H29=107.0214 Si8-C11-H30=113.4422 H28-C11-H30=106.7737 H29-C11-H30=107.5996 Si12-C13-H31=109.0328 Si12-C13-H32=113.0748 H31-C13-H32=107.1344 Si12-C13-H33=112.1767 H31-C13-H33=107.1517 H32-C13-H33=107.9861 Si12-C14-H34=109.7149 Si12-C14-H35=112.1146 H34-C14-H35=106.9947 Si12-C14-H36=112.5777 H34-C14-H36=107.0126 H35-C14-H36=108.1481 Si12-C15-H37=109.4185 Si12-C15-H38=112.2182 H37-C15-H38=106.9342 Si12-C15-H39=112.8066 H37-C15-H39=107.0804 H38-C15-H39=108.0915 N3-C16-H40=109.0678 N3-C16-H41=108.8325 H40-C16-H41=109.5073 N3-C16-H42=109.1354 H40-C16-H42=110.5617 H41-C16-H42=109.7067 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.422673 -0.719136 0.854536 2 6 0 2.781685 -0.759606 0.949282 3 7 0 3.568126 -0.171383 0.030495 4 6 0 3.005735 0.474432 -1.010820 5 6 0 1.654663 0.547382 -1.154031 6 6 0 0.799337 -0.048899 -0.210017 7 6 0 -0.682642 0.012430 -0.361115 8 14 0 -1.625187 -1.661352 -0.120251 9 6 0 -0.536620 -3.059653 -0.765397 10 6 0 -3.177983 -1.583471 -1.176108 11 6 0 -2.074789 -1.988804 1.679935 12 14 0 -1.292201 1.795940 0.141623 13 6 0 -3.161793 1.899809 0.003015 14 6 0 -0.507046 3.013429 -1.062079 15 6 0 -0.730209 2.209727 1.888597 16 6 0 5.057262 -0.219037 0.148004 17 1 0 0.840282 -1.200566 1.608675 18 1 0 3.273967 -1.263612 1.752898 19 1 0 3.675421 0.920036 -1.715696 20 1 0 1.249371 1.064158 -1.997216 21 1 0 -0.887286 0.275917 -1.402959 22 1 0 -1.101708 -3.989794 -0.766846 23 1 0 0.354291 -3.227605 -0.166782 24 1 0 -0.220310 -2.875124 -1.790248 25 1 0 -3.683551 -2.547119 -1.150171 26 1 0 -2.943060 -1.374671 -2.217995 27 1 0 -3.890790 -0.837844 -0.839962 28 1 0 -2.618072 -2.929660 1.747496 29 1 0 -2.720050 -1.218422 2.093752 30 1 0 -1.209225 -2.078507 2.332755 31 1 0 -3.476940 2.920913 0.210319 32 1 0 -3.677398 1.256144 0.709584 33 1 0 -3.513662 1.652115 -0.995376 34 1 0 -0.878015 4.017159 -0.863348 35 1 0 -0.752682 2.782605 -2.096859 36 1 0 0.575750 3.050704 -0.971269 37 1 0 -1.083561 3.203866 2.156514 38 1 0 0.353322 2.223519 1.979557 39 1 0 -1.122390 1.520732 2.631441 40 1 0 5.469207 -0.636761 -0.757793 41 1 0 5.320334 -0.844870 0.985033 42 1 0 5.431668 0.780514 0.309012 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5339176 0.3110476 0.2390116 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1420.6338159871 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.66970504 A.U. after 16 cycles Convg = 0.5705D-08 -V/T = 2.0050 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000106997 0.004759196 -0.001202869 2 6 0.000259866 -0.000186646 0.000090180 3 7 -0.000260371 0.000135679 0.000126956 4 6 0.000002015 0.000214287 -0.000306328 5 6 0.000444578 -0.001417916 0.002000205 6 6 -0.000383564 -0.005554326 -0.001091439 7 6 0.015214448 0.002743693 -0.000367769 8 14 -0.000971731 0.006652166 -0.002579290 9 6 0.000867356 0.000644881 0.000725881 10 6 0.000157528 -0.000490604 0.000181339 11 6 0.000178149 -0.000580081 0.000472576 12 14 -0.018657831 0.008096948 -0.002289663 13 6 0.001674311 -0.000986583 0.000471912 14 6 0.000240061 -0.000934534 0.001005320 15 6 0.002029804 0.001790762 -0.000715922 16 6 -0.000006160 -0.000014710 -0.000031403 17 1 -0.000052579 0.000260324 -0.000208688 18 1 -0.000004193 0.000079545 -0.000035793 19 1 0.000009161 -0.000157374 0.000021737 20 1 -0.000852224 -0.001428493 0.001123993 21 1 0.001288842 -0.015182222 0.004450688 22 1 -0.000010186 0.000306451 -0.000241825 23 1 -0.000010057 -0.000058603 -0.000022462 24 1 -0.000048335 -0.000139450 0.000078116 25 1 0.000090300 0.000021994 -0.000043060 26 1 0.000085993 -0.000146345 -0.000150138 27 1 -0.000391516 0.000404934 0.000049365 28 1 -0.000371619 0.000056053 -0.000041825 29 1 0.000800771 0.000723004 -0.000074335 30 1 0.000004132 0.000170111 0.000027456 31 1 0.000083366 0.000011504 0.000034179 32 1 -0.000712851 -0.000401211 0.000715635 33 1 0.000025662 0.000213365 -0.000493140 34 1 -0.000763228 -0.000307919 -0.000434969 35 1 0.000810798 0.000230908 -0.000234883 36 1 0.000272929 0.001569206 -0.001334059 37 1 -0.000602798 0.000618726 0.000342248 38 1 -0.000273787 -0.000415747 0.000318524 39 1 -0.000269820 -0.001297495 -0.000349841 40 1 -0.000005433 -0.000010725 0.000006892 41 1 0.000000748 0.000010620 0.000002468 42 1 0.000000471 -0.000003372 0.000004030 ------------------------------------------------------------------- Cartesian Forces: Max 0.018657831 RMS 0.002897329 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.003003( 1) 3 N 2 0.000972( 2) 1 0.013742( 42) 4 C 3 -0.001720( 3) 2 0.006428( 43) 1 -0.015023( 82) 0 5 C 4 -0.003142( 4) 3 0.000572( 44) 2 -0.006126( 83) 0 6 C 1 0.001104( 5) 2 0.015179( 45) 3 -0.015680( 84) 0 7 C 6 0.000500( 6) 1 -0.011827( 46) 2 -0.007157( 85) 0 8 Si 7 -0.004492( 7) 6 0.012012( 47) 1 0.018530( 86) 0 9 C 8 -0.000355( 8) 7 -0.003119( 48) 6 -0.000180( 87) 0 10 C 8 -0.000004( 9) 7 0.000453( 49) 6 -0.000726( 88) 0 11 C 8 -0.000490( 10) 7 -0.004118( 50) 6 0.000881( 89) 0 12 Si 7 0.004490( 11) 6 0.013551( 51) 1 -0.067101( 90) 0 13 C 12 -0.000732( 12) 7 -0.003230( 52) 6 -0.002341( 91) 0 14 C 12 0.000274( 13) 7 0.007626( 53) 6 0.002184( 92) 0 15 C 12 -0.000242( 14) 7 0.000288( 54) 6 -0.000791( 93) 0 16 C 3 -0.000018( 15) 2 -0.000038( 55) 1 0.000020( 94) 0 17 H 1 0.000147( 16) 2 0.000318( 56) 3 0.000460( 95) 0 18 H 2 -0.000016( 17) 1 -0.000065( 57) 6 -0.000137( 96) 0 19 H 4 0.000021( 18) 3 -0.000026( 58) 2 0.000284( 97) 0 20 H 5 -0.001257( 19) 4 -0.001274( 59) 3 0.002530( 98) 0 21 H 7 0.004587( 20) 6 -0.012184( 60) 1 0.027691( 99) 0 22 H 9 -0.000096( 21) 8 -0.000778( 61) 7 -0.000037( 100) 0 23 H 9 -0.000023( 22) 8 0.000101( 62) 7 0.000062( 101) 0 24 H 9 0.000024( 23) 8 0.000338( 63) 7 -0.000033( 102) 0 25 H 10 -0.000045( 24) 8 0.000187( 64) 7 -0.000028( 103) 0 26 H 10 0.000109( 25) 8 0.000363( 65) 7 0.000174( 104) 0 27 H 10 0.000252( 26) 8 -0.000929( 66) 7 -0.000425( 105) 0 28 H 11 0.000185( 27) 8 0.000669( 67) 7 0.000108( 106) 0 29 H 11 0.000638( 28) 8 -0.001561( 68) 7 -0.000817( 107) 0 30 H 11 0.000062( 29) 8 0.000065( 69) 7 0.000298( 108) 0 31 H 13 0.000026( 30) 12 -0.000089( 70) 7 0.000146( 109) 0 32 H 13 0.000408( 31) 12 -0.001997( 71) 7 -0.000493( 110) 0 33 H 13 0.000059( 32) 12 0.001055( 72) 7 -0.000285( 111) 0 34 H 14 -0.000354( 33) 12 -0.001733( 73) 7 -0.000339( 112) 0 35 H 14 0.000455( 34) 12 0.001185( 74) 7 0.000908( 113) 0 36 H 14 -0.001228( 35) 12 0.001266( 75) 7 -0.002956( 114) 0 37 H 15 0.000295( 36) 12 0.001812( 76) 7 -0.000011( 115) 0 38 H 15 0.000297( 37) 12 -0.000231( 77) 7 -0.000948( 116) 0 39 H 15 0.000576( 38) 12 -0.002342( 78) 7 0.000937( 117) 0 40 H 16 0.000008( 39) 3 0.000009( 79) 2 -0.000020( 118) 0 41 H 16 -0.000001( 40) 3 0.000006( 80) 2 -0.000020( 119) 0 42 H 16 -0.000001( 41) 3 0.000010( 81) 2 -0.000004( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.067100735 RMS 0.007903060 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 130 on scan point 3 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00051 0.00220 0.00364 0.00398 0.00446 Eigenvalues --- 0.00500 0.00665 0.01350 0.02425 0.03623 Eigenvalues --- 0.04095 0.07115 0.07619 0.07727 0.07824 Eigenvalues --- 0.07877 0.07920 0.07983 0.08052 0.08116 Eigenvalues --- 0.08172 0.08212 0.08414 0.08765 0.09009 Eigenvalues --- 0.09624 0.10265 0.11200 0.12205 0.15729 Eigenvalues --- 0.16442 0.16887 0.17753 0.18183 0.18322 Eigenvalues --- 0.18590 0.18868 0.19469 0.19745 0.20061 Eigenvalues --- 0.20134 0.20463 0.20608 0.21701 0.21886 Eigenvalues --- 0.22347 0.23042 0.24246 0.25653 0.28182 Eigenvalues --- 0.29302 0.29881 0.30156 0.30221 0.30279 Eigenvalues --- 0.31034 0.31325 0.31633 0.31793 0.32211 Eigenvalues --- 0.32350 0.32523 0.32735 0.32977 0.33256 Eigenvalues --- 0.33628 0.33725 0.34128 0.34280 0.34670 Eigenvalues --- 0.34791 0.35141 0.35292 0.36394 0.37239 Eigenvalues --- 0.37631 0.38227 0.38296 0.38336 0.38386 Eigenvalues --- 0.38411 0.38466 0.38487 0.38514 0.38558 Eigenvalues --- 0.38595 0.38744 0.38804 0.39023 0.39142 Eigenvalues --- 0.39231 0.39293 0.39459 0.39529 0.39834 Eigenvalues --- 0.40624 0.40854 0.41083 0.41240 0.41317 Eigenvalues --- 0.41620 0.43096 0.43499 0.44395 0.44688 Eigenvalues --- 0.46895 0.47305 0.49062 0.50074 0.51820 Eigenvalues --- 0.55611 0.56715 0.61117 0.62776 0.69856 Eigenvalues --- 0.79564 1.97090 3.42394 24.156301000.00000 RFO step: Lambda=-1.12955987D-02. Linear search not attempted -- first point. Maximum step size ( 0.150) exceeded in Quadratic search. -- Step size scaled by 0.496 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57553 0.00300 0.00000 -0.00020 -0.00020 2.57533 r2 2.54143 0.00097 0.00000 -0.00042 -0.00042 2.54101 r3 2.54777 -0.00172 0.00000 -0.00031 -0.00031 2.54745 r4 2.57116 -0.00314 0.00000 -0.00011 -0.00011 2.57105 r5 2.65306 0.00110 0.00000 0.00052 0.00052 2.65358 r6 2.81744 0.00050 0.00000 0.00198 0.00198 2.81942 r7 3.65844 -0.00449 0.00000 -0.00128 -0.00128 3.65716 r8 3.56374 -0.00036 0.00000 0.00066 0.00066 3.56440 r9 3.55152 0.00000 0.00000 0.00042 0.00042 3.55193 r10 3.56053 -0.00049 0.00000 0.00014 0.00014 3.56067 r11 3.68628 0.00449 0.00000 0.00687 0.00687 3.69315 r12 3.54815 -0.00073 0.00000 -0.00016 -0.00016 3.54798 r13 3.55934 0.00027 0.00000 0.00006 0.00006 3.55940 r14 3.55498 -0.00024 0.00000 -0.00011 -0.00011 3.55487 r15 2.82424 -0.00002 0.00000 -0.00011 -0.00011 2.82413 r16 2.01739 0.00015 0.00000 -0.00026 -0.00026 2.01714 r17 2.01959 -0.00002 0.00000 -0.00001 -0.00001 2.01958 r18 2.02112 0.00002 0.00000 0.00003 0.00003 2.02115 r19 2.01969 -0.00126 0.00000 -0.00114 -0.00114 2.01855 r20 2.06728 0.00459 0.00000 0.00312 0.00312 2.07040 r21 2.05667 -0.00010 0.00000 0.00012 0.00012 2.05679 r22 2.05300 -0.00002 0.00000 -0.00062 -0.00062 2.05238 r23 2.05661 0.00002 0.00000 0.00005 0.00005 2.05666 r24 2.05702 -0.00004 0.00000 0.00007 0.00007 2.05708 r25 2.05652 0.00011 0.00000 0.00009 0.00009 2.05660 r26 2.05020 0.00025 0.00000 -0.00046 -0.00046 2.04973 r27 2.05705 0.00018 0.00000 0.00004 0.00004 2.05710 r28 2.05372 0.00064 0.00000 0.00002 0.00002 2.05374 r29 2.05574 0.00006 0.00000 -0.00006 -0.00006 2.05568 r30 2.05707 0.00003 0.00000 0.00007 0.00007 2.05714 r31 2.05224 0.00041 0.00000 -0.00018 -0.00018 2.05206 r32 2.05446 0.00006 0.00000 -0.00022 -0.00022 2.05424 r33 2.05675 -0.00035 0.00000 0.00047 0.00047 2.05723 r34 2.05658 0.00045 0.00000 -0.00006 -0.00006 2.05652 r35 2.05458 -0.00123 0.00000 -0.00148 -0.00148 2.05310 r36 2.05707 0.00029 0.00000 -0.00025 -0.00025 2.05682 r37 2.05494 0.00030 0.00000 0.00080 0.00080 2.05574 r38 2.05306 0.00058 0.00000 -0.00010 -0.00010 2.05296 r39 2.03938 0.00001 0.00000 0.00005 0.00005 2.03943 r40 2.03660 0.00000 0.00000 -0.00001 -0.00001 2.03659 r41 2.03986 0.00000 0.00000 -0.00003 -0.00003 2.03983 a1 2.12072 0.01374 0.00000 -0.00026 -0.00026 2.12046 a2 2.08661 0.00643 0.00000 -0.00077 -0.00077 2.08584 a3 2.11905 0.00057 0.00000 0.00084 0.00084 2.11988 a4 2.10553 0.01518 0.00000 0.00176 0.00176 2.10729 a5 2.13864 -0.01183 0.00000 -0.00319 -0.00319 2.13544 a6 2.02169 0.01201 0.00000 0.00915 0.00915 2.03084 a7 1.89385 -0.00312 0.00000 0.00151 0.00151 1.89535 a8 1.87186 0.00045 0.00000 0.00145 0.00145 1.87331 a9 1.96633 -0.00412 0.00000 0.00296 0.00296 1.96930 a10 1.89874 0.01355 0.00000 0.00950 0.00950 1.90824 a11 1.92059 -0.00323 0.00000 -0.00022 -0.00022 1.92037 a12 1.87133 0.00763 0.00000 0.02035 0.02035 1.89168 a13 1.92526 0.00029 0.00000 -0.01065 -0.01065 1.91461 a14 2.11181 -0.00004 0.00000 0.00050 0.00050 2.11231 a15 2.07313 0.00032 0.00000 -0.00150 -0.00150 2.07164 a16 2.12420 -0.00007 0.00000 -0.00007 -0.00007 2.12413 a17 2.03467 -0.00003 0.00000 -0.00005 -0.00005 2.03461 a18 2.07775 -0.00127 0.00000 -0.00218 -0.00218 2.07557 a19 1.86750 -0.01218 0.00000 -0.00841 -0.00841 1.85909 a20 1.91180 -0.00078 0.00000 -0.00268 -0.00268 1.90912 a21 1.98176 0.00010 0.00000 0.00431 0.00431 1.98607 a22 1.94357 0.00034 0.00000 -0.00095 -0.00095 1.94262 a23 1.91099 0.00019 0.00000 -0.00203 -0.00203 1.90896 a24 1.94708 0.00036 0.00000 0.00058 0.00058 1.94766 a25 1.97932 -0.00093 0.00000 0.00160 0.00160 1.98091 a26 1.90562 0.00067 0.00000 -0.00008 -0.00008 1.90554 a27 1.96307 -0.00156 0.00000 -0.00145 -0.00145 1.96162 a28 1.97994 0.00006 0.00000 0.00247 0.00247 1.98241 a29 1.90298 -0.00009 0.00000 -0.00244 -0.00244 1.90054 a30 1.97353 -0.00200 0.00000 0.00096 0.00096 1.97449 a31 1.95785 0.00105 0.00000 0.00110 0.00110 1.95896 a32 1.91489 -0.00173 0.00000 -0.01121 -0.01121 1.90367 a33 1.95677 0.00118 0.00000 0.00530 0.00530 1.96207 a34 1.96485 0.00127 0.00000 0.00579 0.00579 1.97064 a35 1.90971 0.00181 0.00000 0.00571 0.00571 1.91543 a36 1.95858 -0.00023 0.00000 -0.00346 -0.00346 1.95512 a37 1.96885 -0.00234 0.00000 -0.00246 -0.00246 1.96638 a38 1.90359 0.00001 0.00000 0.00014 0.00014 1.90374 a39 1.89948 0.00001 0.00000 -0.00008 -0.00008 1.89940 a40 1.90477 0.00001 0.00000 -0.00009 -0.00009 1.90468 d1 -0.00034 -0.01502 0.00000 -0.00412 -0.00412 -0.00447 d2 0.00175 -0.00613 0.00000 0.00582 0.00582 0.00758 d3 -0.00715 -0.01568 0.00000 -0.00927 -0.00927 -0.01642 d4 3.13268 -0.00716 0.00000 -0.01444 -0.01444 3.11823 d6 5.69051 -0.00018 0.00000 -0.00136 -0.00136 5.68915 d7 3.65040 -0.00073 0.00000 0.00404 0.00404 3.65443 d8 1.52902 0.00088 0.00000 0.00323 0.00323 1.53225 d10 3.16493 -0.00234 0.00000 0.01056 0.01056 3.17549 d11 1.08983 0.00218 0.00000 0.01026 0.01026 1.10009 d12 5.30217 -0.00079 0.00000 0.00759 0.00759 5.30977 d13 3.13809 0.00002 0.00000 0.00023 0.00023 3.13833 d14 3.14204 0.00046 0.00000 -0.00163 -0.00163 3.14041 d15 3.14009 -0.00014 0.00000 -0.00560 -0.00560 3.13448 d16 3.14745 0.00028 0.00000 0.00849 0.00849 3.15595 d17 3.14774 0.00253 0.00000 0.01045 0.01045 3.15819 d18 3.47076 0.02769 0.00000 0.10501 0.10501 3.57577 d19 3.27813 -0.00004 0.00000 0.00318 0.00318 3.28132 d20 1.18904 0.00006 0.00000 0.00244 0.00244 1.19148 d21 5.34319 -0.00003 0.00000 0.00051 0.00051 5.34371 d22 3.03873 -0.00003 0.00000 -0.00285 -0.00285 3.03588 d23 0.97415 0.00017 0.00000 -0.00132 -0.00132 0.97283 d24 5.12764 -0.00043 0.00000 -0.00365 -0.00365 5.12398 d25 3.12147 0.00011 0.00000 0.00048 0.00048 3.12195 d26 1.05075 -0.00082 0.00000 0.00120 0.00120 1.05196 d27 5.19739 0.00030 0.00000 0.00222 0.00222 5.19962 d28 3.21892 0.00015 0.00000 -0.00291 -0.00291 3.21602 d29 1.14095 -0.00049 0.00000 -0.00195 -0.00195 1.13900 d30 5.28752 -0.00028 0.00000 -0.00425 -0.00425 5.28327 d31 3.06994 -0.00034 0.00000 -0.01881 -0.01881 3.05113 d32 0.99763 0.00091 0.00000 -0.01341 -0.01341 0.98422 d33 5.14779 -0.00296 0.00000 -0.02621 -0.02621 5.12158 d34 3.14840 -0.00001 0.00000 0.00098 0.00098 3.14937 d35 1.07968 -0.00095 0.00000 -0.00192 -0.00192 1.07775 d36 5.22679 0.00094 0.00000 0.00502 0.00502 5.23181 d37 2.17325 -0.00002 0.00000 -0.00571 -0.00571 2.16753 d38 6.37219 -0.00002 0.00000 -0.00588 -0.00588 6.36631 d39 4.28303 0.00000 0.00000 -0.00557 -0.00557 4.27746 d5 5.47699 0.01853 0.00000 0.09061 0.09061 5.56759 d9 1.83260 -0.06710 0.00000 0.00000 0.00000 1.83260 Item Value Threshold Converged? Maximum Force 0.027691 0.002500 NO RMS Force 0.005015 0.001667 NO Maximum Displacement 0.105005 0.010000 NO RMS Displacement 0.013750 0.006667 NO Predicted change in Energy=-4.343857D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.362807( 1) 3 3 N 2 1.344645( 2) 1 121.493( 42) 4 4 C 3 1.348055( 3) 2 119.510( 43) 1 -0.256( 82) 0 5 5 C 4 1.360543( 4) 3 121.460( 44) 2 0.434( 83) 0 6 6 C 1 1.404212( 5) 2 120.739( 45) 3 -0.941( 84) 0 7 7 C 6 1.491973( 6) 1 122.352( 46) 2 178.662( 85) 0 8 8 Si 7 1.935283( 7) 6 116.358( 47) 1 319.000( 86) 0 9 9 C 8 1.886201( 8) 7 108.596( 48) 6 325.964( 87) 0 10 10 C 8 1.879601( 9) 7 107.333( 49) 6 209.384( 88) 0 11 11 C 8 1.884225( 10) 7 112.832( 50) 6 87.791( 89) 0 12 12 Si 7 1.954331( 11) 6 109.334( 51) 1 105.000( 90) 0 13 13 C 12 1.877512( 12) 7 110.029( 52) 6 181.942( 91) 0 14 14 C 12 1.883551( 13) 7 108.385( 53) 6 63.031( 92) 0 15 15 C 12 1.881159( 14) 7 109.699( 54) 6 304.227( 93) 0 16 16 C 3 1.494467( 15) 2 121.026( 55) 1 179.813( 94) 0 17 17 H 1 1.067422( 16) 2 118.696( 56) 3 179.932( 95) 0 18 18 H 2 1.068716( 17) 1 121.704( 57) 6 179.593( 96) 0 19 19 H 4 1.069548( 18) 3 116.575( 58) 2 180.822( 97) 0 20 20 H 5 1.068173( 19) 4 118.921( 59) 3 180.951( 98) 0 21 21 H 7 1.095609( 20) 6 106.518( 60) 1 204.876( 99) 0 22 22 H 9 1.088404( 21) 8 109.384( 61) 7 188.006(100) 0 23 23 H 9 1.086074( 22) 8 113.793( 62) 7 68.267(101) 0 24 24 H 9 1.088338( 23) 8 111.304( 63) 7 306.172(102) 0 25 25 H 10 1.088562( 24) 8 109.376( 64) 7 173.943(103) 0 26 26 H 10 1.088308( 25) 8 111.593( 65) 7 55.739(104) 0 27 27 H 10 1.084673( 26) 8 113.498( 66) 7 293.583(105) 0 28 28 H 11 1.088569( 27) 8 109.180( 67) 7 178.875(106) 0 29 29 H 11 1.086792( 28) 8 112.392( 68) 7 60.273(107) 0 30 30 H 11 1.087821( 29) 8 113.584( 69) 7 297.916(108) 0 31 31 H 13 1.088592( 30) 12 108.893( 70) 7 184.264(109) 0 32 32 H 13 1.085905( 31) 12 113.130( 71) 7 65.260(110) 0 33 33 H 13 1.087059( 32) 12 112.240( 72) 7 302.709(111) 0 34 34 H 14 1.088638( 33) 12 109.072( 73) 7 174.817(112) 0 35 35 H 14 1.088263( 34) 12 112.418( 74) 7 56.391(113) 0 36 36 H 14 1.086455( 35) 12 112.909( 75) 7 293.445(114) 0 37 37 H 15 1.088423( 36) 12 109.746( 76) 7 180.446(115) 0 38 38 H 15 1.087851( 37) 12 112.020( 77) 7 61.751(116) 0 39 39 H 15 1.086382( 38) 12 112.665( 78) 7 299.761(117) 0 40 40 H 16 1.079220( 39) 3 109.076( 79) 2 124.190(118) 0 41 41 H 16 1.077718( 40) 3 108.828( 80) 2 364.763(119) 0 42 42 H 16 1.079432( 41) 3 109.130( 81) 2 245.081(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.362807 3 7 0 1.146579 0.000000 2.065251 4 6 0 2.325648 -0.005240 1.411782 5 6 0 2.384164 -0.001762 0.052503 6 6 0 1.206765 0.019823 -0.717730 7 6 0 1.249418 -0.008919 -2.208816 8 14 0 -0.001417 -1.200290 -3.081381 9 6 0 -0.234559 -2.726342 -1.997608 10 6 0 0.783183 -1.749035 -4.698842 11 6 0 -1.672228 -0.393436 -3.409533 12 14 0 1.694310 1.772621 -2.877842 13 6 0 1.695162 1.772757 -4.755354 14 6 0 3.418924 2.222427 -2.268624 15 6 0 0.463995 3.027482 -2.206718 16 6 0 1.134402 0.004184 3.559662 17 1 0 -0.936320 -0.001104 -0.512537 18 1 0 -0.909199 -0.008468 1.924447 19 1 0 3.207763 -0.018724 2.016449 20 1 0 3.340233 -0.021681 -0.423449 21 1 0 2.223015 -0.428961 -2.484558 22 1 0 -0.821852 -3.466652 -2.537655 23 1 0 -0.752884 -2.526023 -1.064459 24 1 0 0.720290 -3.189303 -1.755923 25 1 0 0.154675 -2.504470 -5.167098 26 1 0 1.759102 -2.202674 -4.536949 27 1 0 0.904796 -0.944005 -5.415537 28 1 0 -2.319877 -1.105939 -3.917343 29 1 0 -1.591636 0.478460 -4.053287 30 1 0 -2.192117 -0.085706 -2.504894 31 1 0 2.018318 2.750770 -5.107622 32 1 0 0.714192 1.586901 -5.182373 33 1 0 2.385138 1.040251 -5.166530 34 1 0 3.715497 3.172450 -2.709797 35 1 0 4.167314 1.489069 -2.562586 36 1 0 3.467457 2.347044 -1.190431 37 1 0 0.706374 4.018783 -2.585187 38 1 0 0.492408 3.086015 -1.120815 39 1 0 -0.558341 2.811892 -2.504334 40 1 0 1.703227 -0.839471 3.919385 41 1 0 0.114929 -0.077825 3.899404 42 1 0 1.562778 0.929322 3.914325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362807 0.000000 3 N 2.362182 1.344645 0.000000 4 C 2.720623 2.326169 1.348055 0.000000 5 C 2.384743 2.720504 2.362790 1.360543 0.000000 6 C 1.404212 2.405267 2.783702 2.405691 1.407122 7 C 2.537714 3.783863 4.275313 3.777170 2.530072 8 Si 3.306903 4.603423 5.407995 5.199220 4.116879 9 C 3.387978 4.333630 5.084024 5.057963 4.299302 10 C 5.074605 6.357365 6.996008 6.539093 5.309556 11 C 3.817860 5.072117 6.170390 6.275251 5.347281 12 Si 3.780853 4.898570 5.279807 4.686177 3.494461 13 C 5.350667 6.591521 7.068540 6.449214 5.170990 14 C 4.666356 5.460359 5.374495 4.438822 3.377184 15 C 3.774989 4.703451 5.280273 5.075105 4.238803 16 C 3.736051 2.472459 1.494467 2.456124 3.723185 17 H 1.067422 2.096095 3.314130 3.787275 3.368217 18 H 2.128430 1.068716 2.060612 3.275221 3.788201 19 H 3.788952 3.273735 2.061847 1.069548 2.129715 20 H 3.367037 3.787920 3.317561 2.097076 1.068173 21 H 3.361373 4.464081 4.695049 3.920655 2.577818 22 H 4.374107 5.282682 6.089264 6.122596 5.384507 23 H 2.842657 3.583189 4.447902 4.686520 4.178584 24 H 3.711299 4.518512 4.995473 4.769674 4.024835 25 H 5.744145 6.995424 7.717714 7.364844 6.203096 26 H 5.341360 6.538604 6.986845 6.366875 5.128137 27 H 5.571161 6.903314 7.543990 7.036503 5.742457 28 H 4.685137 5.872386 7.002203 7.154859 6.253550 29 H 4.380795 5.665360 6.720361 6.741369 5.735426 30 H 3.329747 4.446553 5.660429 5.979717 5.243059 31 H 6.142325 7.314835 7.731544 7.084679 5.859793 32 H 5.466746 6.772571 7.431908 6.972416 5.719841 33 H 5.784811 7.028745 7.410452 6.661139 5.322038 34 H 5.586802 6.360461 6.282106 5.386725 4.413430 35 H 5.113774 5.915450 5.723551 4.628206 3.498698 36 H 4.353045 4.904172 4.636222 3.688968 2.869721 37 H 4.830401 5.677697 6.162059 5.898353 5.092855 38 H 3.319967 3.991783 4.483575 4.396666 3.806545 39 H 3.806596 4.813862 5.629795 5.620461 4.807536 40 H 4.355143 3.184616 2.110067 2.715036 4.014749 41 H 3.901874 2.540392 2.105820 3.328785 4.466975 42 H 4.316000 3.133075 2.110909 2.778147 4.056509 6 7 8 9 10 6 C 0.000000 7 C 1.491973 0.000000 8 Si 2.921510 1.935283 0.000000 9 C 3.355134 3.103415 1.886201 0.000000 10 C 4.376932 3.073371 1.879601 3.047555 0.000000 11 C 3.962977 3.182073 1.884225 3.082673 3.086909 12 Si 2.824197 1.954331 3.428574 4.973532 4.067955 13 C 4.428738 3.139732 3.810456 5.618797 3.638395 14 C 3.485740 3.112755 4.906557 6.157248 5.350290 15 C 3.437267 3.136339 4.342315 5.799844 5.397007 16 C 4.278033 5.769639 6.844289 6.341378 8.449853 17 H 2.152987 2.766744 2.985138 3.181954 4.851505 18 H 3.385145 4.662992 5.225210 4.819180 7.054197 19 H 3.388394 4.657046 6.138632 5.940827 7.346271 20 H 2.154068 2.749401 4.429486 4.751032 5.272688 21 H 2.087068 1.095609 2.428835 3.399227 2.952755 22 H 4.425259 4.044034 2.470860 1.088404 3.193285 23 H 3.231373 3.413880 2.527893 1.086074 4.021436 24 H 3.407784 3.255753 2.496772 1.088338 3.277056 25 H 5.222626 4.022148 2.464847 3.200999 1.088562 26 H 4.453202 3.239220 2.494570 3.270652 1.088308 27 H 4.805157 3.358007 2.516980 4.019588 1.084673 28 H 4.893063 4.106383 2.466372 3.264911 3.263939 29 H 4.378052 3.422163 2.508306 4.042058 3.319374 30 H 3.841548 3.455100 2.524638 3.326008 4.053699 31 H 5.233340 4.075558 4.878100 6.689275 4.684112 32 H 4.757247 3.416892 3.562961 5.444898 3.371503 33 H 4.713985 3.337468 3.881174 5.576029 3.250401 34 H 4.494566 4.056308 5.751033 7.134837 6.064304 35 H 3.785106 3.298976 4.987998 6.120897 5.147937 36 H 3.278740 3.392251 5.309647 6.332117 6.024296 37 H 4.441787 4.081536 5.290170 6.835738 6.143384 38 H 3.174007 3.366813 4.739208 5.922900 6.022005 39 H 3.755423 3.363376 4.091546 5.570785 5.236183 40 H 4.742119 6.200855 7.214341 6.505851 8.714793 41 H 4.745479 6.213064 7.071409 6.473912 8.784609 42 H 4.733906 6.202527 7.478091 7.179502 9.053619 11 12 13 14 15 11 C 0.000000 12 Si 4.038326 0.000000 13 C 4.224090 1.877512 0.000000 14 C 5.836458 1.883551 3.058985 0.000000 15 C 4.208669 1.881159 3.096071 3.063258 0.000000 16 C 7.523626 6.699428 8.519495 6.641428 6.545297 17 H 3.014643 3.957396 5.298375 5.195775 3.742120 18 H 5.402014 5.745653 7.387504 6.425838 5.307465 19 H 7.307256 5.427112 7.166218 4.840371 5.885811 20 H 5.846337 3.457257 4.969071 2.906352 4.555237 21 H 4.003717 2.298079 3.206666 2.916622 3.888231 22 H 3.305747 5.822094 6.221330 7.100857 6.628476 23 H 3.300377 5.268345 6.172126 6.434421 5.798876 24 H 4.034283 5.179586 5.879541 6.068963 6.238375 25 H 3.298951 5.089664 4.564790 6.434286 6.281881 26 H 4.039608 4.308109 3.981939 5.242312 5.870418 27 H 3.311831 3.800432 2.905394 5.123494 5.124795 28 H 1.088569 5.047808 5.010957 6.835944 5.268904 29 H 1.086792 3.722092 3.601547 5.597513 3.759382 30 H 1.087821 4.323978 4.861007 6.071827 4.103143 31 H 5.137088 2.456354 1.088592 3.209479 3.302686 32 H 3.572071 2.511172 1.085905 4.026091 3.315478 33 H 4.648087 2.500340 1.087059 3.296076 4.049736 34 H 6.498673 2.464337 3.197687 1.088638 3.293383 35 H 6.193658 2.509091 3.316663 1.088263 4.025907 36 H 6.233057 2.514233 4.022377 1.086455 3.242933 37 H 5.079859 2.471216 3.275967 3.268797 1.088423 38 H 4.693661 2.501344 4.047362 3.260022 1.087851 39 H 3.512017 2.508791 3.350399 4.027612 1.086382 40 H 8.081193 7.281854 9.059520 7.114090 7.349704 41 H 7.530877 7.200672 8.990364 7.365604 6.859264 42 H 8.115038 6.845582 8.711616 6.583787 6.563289 16 17 18 19 20 16 C 0.000000 17 H 4.568448 0.000000 18 H 2.617325 2.437146 0.000000 19 H 2.584736 4.854843 4.118003 0.000000 20 H 4.553189 4.277530 4.854942 2.443493 0.000000 21 H 6.156727 3.748776 5.424657 4.625699 2.379543 22 H 7.283605 4.015499 5.645975 6.990413 5.801779 23 H 5.598775 2.591039 3.911020 5.609391 4.841098 24 H 6.214925 3.801971 5.130115 5.520044 4.321275 25 H 9.132883 5.396485 7.592883 8.191680 6.230107 26 H 8.415200 5.320536 7.326938 7.057994 4.917072 27 H 9.028066 5.321482 7.618476 7.835446 5.630540 28 H 8.310838 3.837655 6.109089 8.182098 6.739418 29 H 8.100198 3.632675 6.036234 7.753910 6.144038 30 H 6.917561 2.356622 4.612039 7.043133 5.911295 31 H 9.134926 6.116985 8.101466 7.735455 5.601377 32 H 8.894085 5.201280 7.462406 7.785818 5.668420 33 H 8.876047 5.811725 7.888880 7.307073 4.953455 34 H 7.483721 6.044733 7.278892 5.725275 3.945970 35 H 6.991807 5.698280 6.938809 4.915459 2.746331 36 H 5.787532 5.036525 5.865665 3.993542 2.493052 37 H 7.352509 4.811840 6.258245 6.613128 5.285421 38 H 5.640630 3.455657 4.562231 5.182180 4.272494 39 H 6.893522 3.467430 5.262284 6.529426 5.249580 40 H 1.079220 5.226088 3.390444 2.560941 4.712618 41 H 1.077718 4.536104 2.225782 3.621414 5.393774 42 H 1.079432 5.168006 3.309038 2.684530 4.783308 21 22 23 24 25 21 H 0.000000 22 H 4.301348 0.000000 23 H 3.907726 1.749242 0.000000 24 H 3.226233 1.751065 1.757357 0.000000 25 H 3.972630 2.965361 4.201878 3.524915 0.000000 26 H 2.752014 3.500876 4.298001 3.128366 1.749958 27 H 3.254782 4.198483 4.917577 4.297462 1.749130 28 H 4.811345 3.117785 3.551205 4.272559 3.105026 29 H 4.223255 4.295767 4.320129 4.906666 3.631536 30 H 4.428501 3.648218 3.178268 4.321502 4.294786 31 H 4.127112 7.302577 7.202171 6.942855 5.576222 32 H 3.690318 5.906975 6.002138 5.878156 4.129480 33 H 3.062326 6.124372 6.276342 5.682700 4.188080 34 H 3.904919 8.043310 7.426046 7.095988 7.137591 35 H 2.732257 7.032181 6.524852 5.866843 6.231622 36 H 3.305996 7.349302 6.447785 6.206275 7.094054 37 H 4.700293 7.639991 6.875793 7.255644 7.037291 38 H 4.148476 6.831703 5.748817 6.311491 6.909414 39 H 4.270768 6.284160 5.532126 6.181372 5.988524 40 H 6.438104 7.414275 5.806517 6.220691 9.366665 41 H 6.732184 7.334674 5.602384 6.483093 9.385716 42 H 6.574690 8.163277 6.487680 7.058653 9.810501 26 27 28 29 30 26 H 0.000000 27 H 1.756702 0.000000 28 H 4.269053 3.559399 0.000000 29 H 4.318548 3.179827 1.749038 0.000000 30 H 4.921679 4.335825 1.747057 1.753962 0.000000 31 H 4.992942 3.871189 5.925446 4.393949 5.705047 32 H 3.983627 2.548760 4.249383 2.796483 4.291053 33 H 3.362269 2.488109 5.320129 4.167692 5.413257 34 H 6.004825 5.671531 7.495900 6.101493 6.749627 35 H 4.829759 4.970232 7.117098 6.033990 6.551764 36 H 5.900644 5.937150 7.269964 6.105896 6.298957 37 H 6.604857 5.716600 6.098820 4.468786 5.025388 38 H 6.422206 5.903877 5.770788 4.443194 4.379745 39 H 5.886250 4.972186 4.522058 2.985274 3.326455 40 H 8.565689 9.369588 8.813097 8.726773 7.550710 41 H 8.853833 9.388412 8.251475 8.152737 6.807169 42 H 9.015097 9.538795 8.975095 8.581168 7.505724 31 32 33 34 35 31 H 0.000000 32 H 1.749550 0.000000 33 H 1.750401 1.758164 0.000000 34 H 2.967794 4.199456 3.514494 0.000000 35 H 3.561921 4.335540 3.187180 1.749165 0.000000 36 H 4.196115 4.908553 4.323018 1.746794 1.763159 37 H 3.113155 3.558018 4.284068 3.128359 4.286965 38 H 4.281989 4.335065 4.912778 3.594529 4.258389 39 H 3.663335 3.208090 4.346271 4.293939 4.907654 40 H 9.719875 9.471402 9.303343 8.005672 7.315037 41 H 9.630700 9.252519 9.412497 8.198165 7.786803 42 H 9.215244 9.159827 9.118690 7.317432 7.003378 36 37 38 39 40 36 H 0.000000 37 H 3.516196 0.000000 38 H 3.066242 1.749349 0.000000 39 H 4.260219 1.750036 1.758789 0.000000 40 H 6.275078 8.179596 6.502241 7.727309 0.000000 41 H 6.559410 7.692979 5.946005 7.057734 1.761589 42 H 5.629944 7.247196 5.581187 7.017292 1.774367 41 42 41 H 0.000000 42 H 1.763756 0.000000 Interatomic angles: C1-C2-N3=121.4934 C2-N3-C4=119.51 N3-C4-C5=121.4603 C2-C1-C6=120.7389 C1-C6-C7=122.352 C6-C7-Si8=116.3585 C7-Si8-C9=108.5958 C7-Si8-C10=107.3326 C9-Si8-C10=108.0494 C7-Si8-C11=112.8324 C9-Si8-C11=109.6891 C10-Si8-C11=110.2 C6-C7-Si12=109.334 Si8-C7-Si12=123.6394 C7-Si12-C13=110.0292 C7-Si12-C14=108.3853 C13-Si12-C14=108.845 C7-Si12-C15=109.6988 C13-Si12-C15=110.9167 C14-Si12-C15=108.9135 C2-N3-C16=121.0264 C4-N3-C16=119.4635 C2-C1-H17=118.6961 C6-C1-H17=120.5592 C1-C2-H18=121.7038 N3-C2-H18=116.8008 N3-C4-H19=116.5747 C5-C4-H19=121.9638 C4-C5-H20=118.9214 C6-C7-H21=106.5182 Si8-C7-H21=102.9948 Si12-C7-H21= 93.4995 Si8-C9-H22=109.3845 Si8-C9-H23=113.7934 H22-C9-H23=107.1128 Si8-C9-H24=111.3038 H22-C9-H24=107.113 H23-C9-H24=107.8406 Si8-C10-H25=109.3756 Si8-C10-H26=111.5926 H25-C10-H26=107.0058 Si8-C10-H27=113.498 H25-C10-H27=107.1915 H26-C10-H27=107.8855 Si8-C11-H28=109.1797 Si8-C11-H29=112.3924 H28-C11-H29=107.0318 Si8-C11-H30=113.584 H28-C11-H30=106.7836 H29-C11-H30=107.5229 Si12-C13-H31=108.8928 Si12-C13-H32=113.1298 H31-C13-H32=107.1388 Si12-C13-H33=112.2399 H31-C13-H33=107.1319 H32-C13-H33=108.0178 Si12-C14-H34=109.0724 Si12-C14-H35=112.4185 H34-C14-H35=106.9336 Si12-C14-H36=112.9094 H34-C14-H36=106.8523 H35-C14-H36=108.3391 Si12-C15-H37=109.7458 Si12-C15-H38=112.0202 H37-C15-H38=106.9944 Si12-C15-H39=112.6655 H37-C15-H39=107.1599 H38-C15-H39=107.9819 N3-C16-H40=109.076 N3-C16-H41=108.8278 H40-C16-H41=109.5132 N3-C16-H42=109.1303 H40-C16-H42=110.5669 H41-C16-H42=109.697 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.436636 -0.726838 0.804555 2 6 0 2.793914 -0.760620 0.922442 3 7 0 3.591706 -0.140458 0.035313 4 6 0 3.042014 0.527028 -0.998878 5 6 0 1.693165 0.596151 -1.162903 6 6 0 0.824623 -0.021537 -0.244159 7 6 0 -0.655967 0.015265 -0.424382 8 14 0 -1.599228 -1.648405 -0.128103 9 6 0 -0.497687 -3.072708 -0.689997 10 6 0 -3.127780 -1.627901 -1.221724 11 6 0 -2.091420 -1.899045 1.673349 12 14 0 -1.333362 1.759286 0.140365 13 6 0 -3.203188 1.806413 -0.022674 14 6 0 -0.591330 3.076869 -0.982634 15 6 0 -0.804975 2.101010 1.913156 16 6 0 5.078897 -0.180798 0.176978 17 1 0 0.846018 -1.235706 1.533674 18 1 0 3.275642 -1.287153 1.717965 19 1 0 3.720149 0.991352 -1.683325 20 1 0 1.301576 1.123039 -2.005542 21 1 0 -0.835611 0.214528 -1.486636 22 1 0 -1.065403 -4.000921 -0.662753 23 1 0 0.381754 -3.217644 -0.069406 24 1 0 -0.162423 -2.932353 -1.715852 25 1 0 -3.627109 -2.593377 -1.162606 26 1 0 -2.870438 -1.466107 -2.266718 27 1 0 -3.853377 -0.873717 -0.936716 28 1 0 -2.632967 -2.838518 1.768738 29 1 0 -2.749732 -1.113930 2.035753 30 1 0 -1.243473 -1.954911 2.352479 31 1 0 -3.553352 2.807343 0.223407 32 1 0 -3.707358 1.117110 0.648045 33 1 0 -3.533380 1.591736 -1.035880 34 1 0 -1.031542 4.041968 -0.737828 35 1 0 -0.799757 2.891061 -2.034465 36 1 0 0.483205 3.180658 -0.860211 37 1 0 -1.188519 3.068712 2.231138 38 1 0 0.277340 2.138519 2.016142 39 1 0 -1.182989 1.360796 2.612737 40 1 0 5.509169 -0.574291 -0.731177 41 1 0 5.332212 -0.824245 1.003587 42 1 0 5.443267 0.817192 0.367829 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5419139 0.3086156 0.2386200 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1421.3698488828 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.67391373 A.U. after 13 cycles Convg = 0.3019D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000145268 0.007881152 -0.000856315 2 6 0.000172700 -0.000276096 0.000329904 3 7 -0.000092149 0.000045684 -0.000146312 4 6 0.000071326 0.000151674 0.000085157 5 6 -0.000135055 0.000084678 0.000371849 6 6 -0.002416485 -0.010103215 0.000629624 7 6 0.014442900 0.002219576 -0.001489091 8 14 -0.000525432 0.004214165 -0.001613779 9 6 0.000447131 0.000201145 0.000381749 10 6 0.000086657 -0.000313271 0.000116362 11 6 0.000195474 -0.000303127 0.000510233 12 14 -0.013410855 0.004187559 -0.000888942 13 6 0.000791878 -0.000396991 0.000216080 14 6 0.000059291 -0.001188659 0.000582296 15 6 0.001147421 0.000975191 -0.000385475 16 6 -0.000039894 -0.000017890 0.000038944 17 1 0.000033629 0.000187427 -0.000055257 18 1 -0.000004120 0.000098292 -0.000005445 19 1 -0.000008743 -0.000089667 0.000010908 20 1 -0.000051375 -0.000203843 0.000112211 21 1 0.000139281 -0.007565654 0.002664504 22 1 0.000044153 0.000151396 -0.000145864 23 1 -0.000006385 -0.000244998 -0.000115338 24 1 -0.000033874 -0.000090734 0.000057602 25 1 0.000050966 -0.000005774 -0.000010704 26 1 0.000056771 -0.000049752 -0.000090012 27 1 -0.000238263 0.000223477 0.000020090 28 1 -0.000224538 0.000097912 -0.000078464 29 1 0.000575600 0.000590564 -0.000130448 30 1 0.000058395 0.000192994 0.000175933 31 1 -0.000023062 0.000012261 -0.000036101 32 1 -0.000500862 -0.000291722 0.000364882 33 1 0.000044933 0.000161153 -0.000236012 34 1 -0.000334385 -0.000235904 -0.000235882 35 1 0.000383030 0.000077569 -0.000015231 36 1 0.000064266 0.000396835 -0.000065782 37 1 -0.000385264 0.000300559 0.000193211 38 1 -0.000154700 -0.000202551 0.000104541 39 1 -0.000428014 -0.000874392 -0.000342144 40 1 0.000003316 0.000002465 -0.000008890 41 1 -0.000007936 0.000008028 0.000000356 42 1 0.000007004 -0.000007514 -0.000014948 ------------------------------------------------------------------- Cartesian Forces: Max 0.014442900 RMS 0.002323381 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000774( 1) 3 N 2 0.000019( 2) 1 0.002290( 42) 4 C 3 -0.000389( 3) 2 0.000898( 43) 1 -0.000741( 82) 0 5 C 4 -0.000492( 4) 3 -0.000265( 44) 2 -0.000245( 83) 0 6 C 1 -0.000262( 5) 2 0.002656( 45) 3 -0.001076( 84) 0 7 C 6 0.000515( 6) 1 -0.002157( 46) 2 -0.000772( 85) 0 8 Si 7 -0.002770( 7) 6 0.008121( 47) 1 0.013097( 86) 0 9 C 8 0.000033( 8) 7 -0.000687( 48) 6 -0.001020( 87) 0 10 C 8 -0.000007( 9) 7 0.000340( 49) 6 -0.000379( 88) 0 11 C 8 -0.000372( 10) 7 -0.004568( 50) 6 0.000389( 89) 0 12 Si 7 0.000016( 11) 6 0.003340( 51) 1 -0.045740( 90) 0 13 C 12 -0.000309( 12) 7 -0.001812( 52) 6 -0.000389( 91) 0 14 C 12 0.000017( 13) 7 -0.001840( 53) 6 0.000427( 92) 0 15 C 12 -0.000138( 14) 7 -0.000620( 54) 6 -0.001863( 93) 0 16 C 3 0.000016( 15) 2 -0.000081( 55) 1 0.000010( 94) 0 17 H 1 -0.000003( 16) 2 0.000131( 56) 3 0.000332( 95) 0 18 H 2 0.000000( 17) 1 -0.000013( 57) 6 -0.000169( 96) 0 19 H 4 0.000000( 18) 3 -0.000029( 58) 2 0.000162( 97) 0 20 H 5 -0.000092( 19) 4 -0.000162( 59) 3 0.000361( 98) 0 21 H 7 0.002354( 20) 6 -0.006872( 60) 1 0.013723( 99) 0 22 H 9 -0.000054( 21) 8 -0.000422( 61) 7 0.000062( 100) 0 23 H 9 -0.000141( 22) 8 0.000426( 62) 7 0.000192( 101) 0 24 H 9 0.000022( 23) 8 0.000227( 63) 7 -0.000013( 102) 0 25 H 10 -0.000021( 24) 8 0.000085( 64) 7 -0.000047( 103) 0 26 H 10 0.000058( 25) 8 0.000208( 65) 7 0.000022( 104) 0 27 H 10 0.000126( 26) 8 -0.000519( 66) 7 -0.000310( 105) 0 28 H 11 0.000106( 27) 8 0.000479( 67) 7 -0.000052( 106) 0 29 H 11 0.000594( 28) 8 -0.001024( 68) 7 -0.000588( 107) 0 30 H 11 0.000173( 29) 8 -0.000155( 69) 7 0.000358( 108) 0 31 H 13 0.000016( 30) 12 0.000067( 70) 7 -0.000050( 109) 0 32 H 13 0.000359( 31) 12 -0.001129( 71) 7 -0.000365( 110) 0 33 H 13 0.000009( 32) 12 0.000516( 72) 7 -0.000272( 111) 0 34 H 14 -0.000201( 33) 12 -0.000812( 73) 7 -0.000318( 112) 0 35 H 14 0.000215( 34) 12 0.000628( 74) 7 0.000220( 113) 0 36 H 14 -0.000017( 35) 12 0.000310( 75) 7 -0.000715( 114) 0 37 H 15 0.000121( 36) 12 0.001050( 76) 7 0.000054( 115) 0 38 H 15 0.000089( 37) 12 -0.000067( 77) 7 -0.000493( 116) 0 39 H 15 0.000670( 38) 12 -0.001521( 78) 7 0.000491( 117) 0 40 H 16 -0.000003( 39) 3 -0.000017( 79) 2 0.000008( 118) 0 41 H 16 0.000007( 40) 3 -0.000004( 80) 2 -0.000017( 119) 0 42 H 16 -0.000009( 41) 3 -0.000026( 81) 2 -0.000018( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.045740079 RMS 0.004705129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 2 out of a maximum of 130 on scan point 3 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 Trust test= 9.69D-01 RLast= 1.51D-01 DXMaxT set to 2.12D-01 Eigenvalues --- 0.00053 0.00222 0.00364 0.00400 0.00465 Eigenvalues --- 0.00504 0.00666 0.01303 0.02506 0.03622 Eigenvalues --- 0.04095 0.06521 0.07612 0.07731 0.07820 Eigenvalues --- 0.07877 0.07907 0.07971 0.08052 0.08138 Eigenvalues --- 0.08162 0.08320 0.08418 0.08760 0.08980 Eigenvalues --- 0.09199 0.10254 0.11534 0.12237 0.15665 Eigenvalues --- 0.16644 0.16946 0.17762 0.18300 0.18322 Eigenvalues --- 0.18582 0.18938 0.19482 0.19748 0.20048 Eigenvalues --- 0.20209 0.20465 0.20685 0.21688 0.21859 Eigenvalues --- 0.22452 0.23034 0.24242 0.25582 0.28182 Eigenvalues --- 0.29313 0.29874 0.30171 0.30220 0.30346 Eigenvalues --- 0.31033 0.31325 0.31641 0.31805 0.32212 Eigenvalues --- 0.32380 0.32522 0.32737 0.33023 0.33229 Eigenvalues --- 0.33626 0.33725 0.34123 0.34301 0.34689 Eigenvalues --- 0.34793 0.35142 0.35282 0.36394 0.37248 Eigenvalues --- 0.37631 0.38232 0.38296 0.38339 0.38388 Eigenvalues --- 0.38412 0.38466 0.38489 0.38515 0.38558 Eigenvalues --- 0.38595 0.38745 0.38809 0.39023 0.39140 Eigenvalues --- 0.39245 0.39292 0.39458 0.39549 0.39860 Eigenvalues --- 0.40624 0.40854 0.41087 0.41240 0.41317 Eigenvalues --- 0.41620 0.43121 0.43537 0.44483 0.44768 Eigenvalues --- 0.46977 0.47311 0.49070 0.50156 0.51822 Eigenvalues --- 0.55625 0.56722 0.61123 0.62803 0.69828 Eigenvalues --- 0.79572 1.97396 3.42437 24.156421000.00000 RFO step: Lambda=-3.18066274D-03. Quartic linear search produced a step of 1.10238. Maximum step size ( 0.212) exceeded in Quadratic search. -- Step size scaled by 0.771 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57533 0.00077 -0.00022 0.00262 0.00240 2.57773 r2 2.54101 0.00002 -0.00046 -0.00219 -0.00265 2.53836 r3 2.54745 -0.00039 -0.00034 0.00172 0.00138 2.54883 r4 2.57105 -0.00049 -0.00012 -0.00108 -0.00120 2.56985 r5 2.65358 -0.00026 0.00057 -0.00438 -0.00381 2.64977 r6 2.81942 0.00051 0.00219 0.00578 0.00796 2.82738 r7 3.65716 -0.00277 -0.00142 -0.00783 -0.00924 3.64791 r8 3.56440 0.00003 0.00073 0.00150 0.00222 3.56662 r9 3.55193 -0.00001 0.00046 0.00077 0.00122 3.55315 r10 3.56067 -0.00037 0.00015 0.00120 0.00135 3.56202 r11 3.69315 0.00002 0.00757 -0.00793 -0.00035 3.69280 r12 3.54798 -0.00031 -0.00018 0.00030 0.00012 3.54811 r13 3.55940 0.00002 0.00007 0.00181 0.00188 3.56127 r14 3.55487 -0.00014 -0.00012 -0.00041 -0.00053 3.55434 r15 2.82413 0.00002 -0.00012 0.00030 0.00018 2.82431 r16 2.01714 0.00000 -0.00028 -0.00116 -0.00144 2.01570 r17 2.01958 0.00000 -0.00001 0.00001 0.00000 2.01958 r18 2.02115 0.00000 0.00004 -0.00011 -0.00007 2.02108 r19 2.01855 -0.00009 -0.00126 0.00211 0.00086 2.01941 r20 2.07040 0.00235 0.00344 -0.00529 -0.00185 2.06855 r21 2.05679 -0.00005 0.00013 0.00020 0.00033 2.05711 r22 2.05238 -0.00014 -0.00068 -0.00040 -0.00109 2.05130 r23 2.05666 0.00002 0.00006 0.00021 0.00026 2.05692 r24 2.05708 -0.00002 0.00007 0.00004 0.00012 2.05720 r25 2.05660 0.00006 0.00009 0.00006 0.00016 2.05676 r26 2.04973 0.00013 -0.00051 -0.00013 -0.00064 2.04910 r27 2.05710 0.00011 0.00005 -0.00025 -0.00020 2.05690 r28 2.05374 0.00059 0.00002 0.00091 0.00093 2.05467 r29 2.05568 0.00017 -0.00007 0.00040 0.00034 2.05602 r30 2.05714 0.00002 0.00008 0.00007 0.00016 2.05730 r31 2.05206 0.00036 -0.00019 0.00018 -0.00001 2.05205 r32 2.05424 0.00001 -0.00024 -0.00011 -0.00035 2.05390 r33 2.05723 -0.00020 0.00052 -0.00063 -0.00011 2.05712 r34 2.05652 0.00022 -0.00007 0.00039 0.00032 2.05684 r35 2.05310 -0.00002 -0.00163 0.00264 0.00102 2.05412 r36 2.05682 0.00012 -0.00027 -0.00019 -0.00046 2.05636 r37 2.05574 0.00009 0.00088 -0.00104 -0.00016 2.05558 r38 2.05296 0.00067 -0.00011 0.00090 0.00079 2.05376 r39 2.03943 0.00000 0.00005 0.00013 0.00018 2.03961 r40 2.03659 0.00001 -0.00001 -0.00004 -0.00006 2.03653 r41 2.03983 -0.00001 -0.00003 -0.00015 -0.00018 2.03965 a1 2.12046 0.00229 -0.00028 0.00147 0.00118 2.12164 a2 2.08584 0.00090 -0.00085 0.00075 -0.00010 2.08575 a3 2.11988 -0.00026 0.00092 -0.00274 -0.00182 2.11807 a4 2.10729 0.00266 0.00195 -0.00211 -0.00016 2.10713 a5 2.13544 -0.00216 -0.00352 0.02278 0.01927 2.15471 a6 2.03084 0.00812 0.01009 0.02379 0.03387 2.06471 a7 1.89535 -0.00069 0.00166 0.01051 0.01217 1.90753 a8 1.87331 0.00034 0.00160 0.00016 0.00176 1.87507 a9 1.96930 -0.00457 0.00327 -0.01106 -0.00779 1.96151 a10 1.90824 0.00334 0.01047 -0.04582 -0.03535 1.87289 a11 1.92037 -0.00181 -0.00024 0.01279 0.01255 1.93292 a12 1.89168 -0.00184 0.02244 -0.03294 -0.01050 1.88118 a13 1.91461 -0.00062 -0.01174 0.00255 -0.00919 1.90541 a14 2.11231 -0.00008 0.00056 0.00059 0.00115 2.11346 a15 2.07164 0.00013 -0.00165 -0.00207 -0.00372 2.06792 a16 2.12413 -0.00001 -0.00008 -0.00171 -0.00178 2.12235 a17 2.03461 -0.00003 -0.00006 0.00022 0.00016 2.03477 a18 2.07557 -0.00016 -0.00241 0.00276 0.00035 2.07592 a19 1.85909 -0.00687 -0.00927 0.00973 0.00047 1.85956 a20 1.90912 -0.00042 -0.00296 -0.00122 -0.00418 1.90494 a21 1.98607 0.00043 0.00476 0.00846 0.01321 1.99928 a22 1.94262 0.00023 -0.00105 -0.00415 -0.00519 1.93743 a23 1.90896 0.00009 -0.00223 -0.00053 -0.00277 1.90620 a24 1.94766 0.00021 0.00064 -0.00121 -0.00056 1.94709 a25 1.98091 -0.00052 0.00176 0.00237 0.00413 1.98504 a26 1.90554 0.00048 -0.00009 0.00282 0.00273 1.90828 a27 1.96162 -0.00102 -0.00160 -0.00292 -0.00452 1.95710 a28 1.98241 -0.00015 0.00273 0.00137 0.00410 1.98651 a29 1.90054 0.00007 -0.00269 0.00119 -0.00151 1.89903 a30 1.97449 -0.00113 0.00106 -0.00146 -0.00040 1.97409 a31 1.95896 0.00052 0.00121 0.00037 0.00158 1.96054 a32 1.90367 -0.00081 -0.01236 0.01417 0.00181 1.90548 a33 1.96207 0.00063 0.00585 -0.00627 -0.00042 1.96165 a34 1.97064 0.00031 0.00638 -0.00773 -0.00135 1.96929 a35 1.91543 0.00105 0.00630 -0.00090 0.00539 1.92082 a36 1.95512 -0.00007 -0.00381 0.00398 0.00017 1.95529 a37 1.96638 -0.00152 -0.00272 -0.00290 -0.00562 1.96077 a38 1.90374 -0.00002 0.00016 -0.00002 0.00013 1.90387 a39 1.89940 0.00000 -0.00009 0.00012 0.00003 1.89943 a40 1.90468 -0.00003 -0.00010 -0.00063 -0.00073 1.90395 d1 -0.00447 -0.00074 -0.00455 0.00721 0.00266 -0.00180 d2 0.00758 -0.00024 0.00642 -0.00882 -0.00240 0.00518 d3 -0.01642 -0.00108 -0.01022 0.01376 0.00353 -0.01289 d4 3.11823 -0.00077 -0.01592 0.02271 0.00678 3.12502 d6 5.68915 -0.00102 -0.00150 -0.05729 -0.05879 5.63037 d7 3.65443 -0.00038 0.00445 -0.05551 -0.05106 3.60337 d8 1.53225 0.00039 0.00356 -0.05033 -0.04677 1.48548 d10 3.17549 -0.00039 0.01164 0.01293 0.02457 3.20006 d11 1.10009 0.00043 0.01131 0.00743 0.01874 1.11883 d12 5.30977 -0.00186 0.00837 0.01115 0.01952 5.32928 d13 3.13833 0.00001 0.00026 0.00751 0.00776 3.14609 d14 3.14041 0.00033 -0.00179 0.00436 0.00256 3.14298 d15 3.13448 -0.00017 -0.00618 0.00715 0.00097 3.13545 d16 3.15595 0.00016 0.00936 -0.01031 -0.00095 3.15500 d17 3.15819 0.00036 0.01151 -0.01591 -0.00439 3.15380 d18 3.57577 0.01372 0.11576 0.03158 0.14733 3.72310 d19 3.28132 0.00006 0.00351 0.01891 0.02242 3.30374 d20 1.19148 0.00019 0.00269 0.01534 0.01802 1.20951 d21 5.34371 -0.00001 0.00056 0.01401 0.01457 5.35827 d22 3.03588 -0.00005 -0.00314 -0.02241 -0.02556 3.01032 d23 0.97283 0.00002 -0.00146 -0.02099 -0.02245 0.95038 d24 5.12398 -0.00031 -0.00403 -0.02125 -0.02528 5.09870 d25 3.12195 -0.00005 0.00053 0.00240 0.00293 3.12488 d26 1.05196 -0.00059 0.00133 0.00323 0.00456 1.05651 d27 5.19962 0.00036 0.00245 0.00639 0.00883 5.20845 d28 3.21602 -0.00005 -0.00321 -0.02142 -0.02463 3.19139 d29 1.13900 -0.00036 -0.00215 -0.02040 -0.02255 1.11644 d30 5.28327 -0.00027 -0.00469 -0.01934 -0.02403 5.25924 d31 3.05113 -0.00032 -0.02074 -0.04376 -0.06450 2.98662 d32 0.98422 0.00022 -0.01479 -0.04874 -0.06353 0.92069 d33 5.12158 -0.00071 -0.02889 -0.03452 -0.06341 5.05817 d34 3.14937 0.00005 0.00107 0.00722 0.00829 3.15767 d35 1.07775 -0.00049 -0.00212 0.00460 0.00248 1.08023 d36 5.23181 0.00049 0.00553 0.00348 0.00902 5.24083 d37 2.16753 0.00001 -0.00630 -0.06065 -0.06695 2.10058 d38 6.36631 -0.00002 -0.00648 -0.06224 -0.06872 6.29759 d39 4.27746 -0.00002 -0.00614 -0.06080 -0.06694 4.21052 d5 5.56759 0.01310 0.09988 0.08958 0.18946 5.75706 d9 1.83260 -0.04574 0.00000 0.00000 0.00000 1.83260 Item Value Threshold Converged? Maximum Force 0.013723 0.002500 NO RMS Force 0.002178 0.001667 NO Maximum Displacement 0.189462 0.010000 NO RMS Displacement 0.029149 0.006667 NO Predicted change in Energy=-2.289130D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.364078( 1) 3 3 N 2 1.343241( 2) 1 121.561( 42) 4 4 C 3 1.348784( 3) 2 119.504( 43) 1 -0.103( 82) 0 5 5 C 4 1.359908( 4) 3 121.356( 44) 2 0.297( 83) 0 6 6 C 1 1.402197( 5) 2 120.730( 45) 3 -0.739( 84) 0 7 7 C 6 1.496185( 6) 1 123.456( 46) 2 179.050( 85) 0 8 8 Si 7 1.930391( 7) 6 118.299( 47) 1 329.855( 86) 0 9 9 C 8 1.887376( 8) 7 109.293( 48) 6 322.596( 87) 0 10 10 C 8 1.880248( 9) 7 107.434( 49) 6 206.458( 88) 0 11 11 C 8 1.884940( 10) 7 112.386( 50) 6 85.111( 89) 0 12 12 Si 7 1.954144( 11) 6 107.309( 51) 1 105.000( 90) 0 13 13 C 12 1.877578( 12) 7 110.748( 52) 6 183.350( 91) 0 14 14 C 12 1.884544( 13) 7 107.783( 53) 6 64.104( 92) 0 15 15 C 12 1.880878( 14) 7 109.172( 54) 6 305.345( 93) 0 16 16 C 3 1.494563( 15) 2 121.092( 55) 1 180.258( 94) 0 17 17 H 1 1.066661( 16) 2 118.483( 56) 3 180.079( 95) 0 18 18 H 2 1.068714( 17) 1 121.602( 57) 6 179.648( 96) 0 19 19 H 4 1.069509( 18) 3 116.584( 58) 2 180.768( 97) 0 20 20 H 5 1.068628( 19) 4 118.941( 59) 3 180.699( 98) 0 21 21 H 7 1.094631( 20) 6 106.545( 60) 1 213.318( 99) 0 22 22 H 9 1.088577( 21) 8 109.145( 61) 7 189.290(100) 0 23 23 H 9 1.085499( 22) 8 114.550( 62) 7 69.300(101) 0 24 24 H 9 1.088477( 23) 8 111.006( 63) 7 307.006(102) 0 25 25 H 10 1.088625( 24) 8 109.217( 64) 7 172.479(103) 0 26 26 H 10 1.088391( 25) 8 111.560( 65) 7 54.453(104) 0 27 27 H 10 1.084336( 26) 8 113.734( 66) 7 292.134(105) 0 28 28 H 11 1.088462( 27) 8 109.336( 67) 7 179.042(106) 0 29 29 H 11 1.087285( 28) 8 112.133( 68) 7 60.534(107) 0 30 30 H 11 1.087999( 29) 8 113.819( 69) 7 298.422(108) 0 31 31 H 13 1.088674( 30) 12 108.807( 70) 7 182.853(109) 0 32 32 H 13 1.085899( 31) 12 113.107( 71) 7 63.968(110) 0 33 33 H 13 1.086875( 32) 12 112.331( 72) 7 301.332(111) 0 34 34 H 14 1.088578( 33) 12 109.176( 73) 7 171.121(112) 0 35 35 H 14 1.088433( 34) 12 112.394( 74) 7 52.752(113) 0 36 36 H 14 1.086993( 35) 12 112.832( 75) 7 289.812(114) 0 37 37 H 15 1.088181( 36) 12 110.055( 76) 7 180.921(115) 0 38 38 H 15 1.087765( 37) 12 112.030( 77) 7 61.893(116) 0 39 39 H 15 1.086800( 38) 12 112.344( 78) 7 300.277(117) 0 40 40 H 16 1.079318( 39) 3 109.084( 79) 2 120.354(118) 0 41 41 H 16 1.077688( 40) 3 108.829( 80) 2 360.825(119) 0 42 42 H 16 1.079336( 41) 3 109.088( 81) 2 241.245(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.364078 3 7 0 1.144551 0.000000 2.067142 4 6 0 2.324972 -0.002118 1.414592 5 6 0 2.382451 0.001749 0.055904 6 6 0 1.205212 0.015538 -0.716504 7 6 0 1.276725 -0.004229 -2.210849 8 14 0 -0.129097 -0.901952 -3.182531 9 6 0 -0.652290 -2.448500 -2.235616 10 6 0 0.593155 -1.467987 -4.823656 11 6 0 -1.621147 0.211245 -3.478472 12 14 0 1.748230 1.800207 -2.794265 13 6 0 1.765145 1.910130 -4.668546 14 6 0 3.472890 2.184702 -2.139117 15 6 0 0.517277 3.024658 -2.070958 16 6 0 1.132326 -0.005755 3.561643 17 1 0 -0.937551 0.001298 -0.508686 18 1 0 -0.910216 -0.006146 1.924095 19 1 0 3.206520 -0.014841 2.020034 20 1 0 3.338530 -0.011533 -0.421277 21 1 0 2.179573 -0.565225 -2.472319 22 1 0 -1.322253 -3.038787 -2.858281 23 1 0 -1.173834 -2.252124 -1.304093 24 1 0 0.207318 -3.076402 -2.008467 25 1 0 -0.134181 -2.093186 -5.338644 26 1 0 1.486568 -2.072801 -4.680103 27 1 0 0.846250 -0.653494 -5.493229 28 1 0 -2.373559 -0.336923 -4.042509 29 1 0 -1.365568 1.092296 -4.062096 30 1 0 -2.100827 0.555279 -2.564530 31 1 0 2.079969 2.911120 -4.958576 32 1 0 0.789542 1.740538 -5.114207 33 1 0 2.466175 1.210970 -5.116909 34 1 0 3.822996 3.116762 -2.579223 35 1 0 4.198128 1.418073 -2.405564 36 1 0 3.494491 2.317176 -1.060444 37 1 0 0.757160 4.033643 -2.400417 38 1 0 0.538198 3.029996 -0.983408 39 1 0 -0.502892 2.818580 -2.383885 40 1 0 1.646948 -0.886082 3.915358 41 1 0 0.109644 -0.024157 3.901045 42 1 0 1.617997 0.888225 3.922046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364078 0.000000 3 N 2.362853 1.343241 0.000000 4 C 2.721501 2.325521 1.348784 0.000000 5 C 2.383108 2.717976 2.361668 1.359908 0.000000 6 C 1.402197 2.404496 2.784350 2.407435 1.408083 7 C 2.553017 3.796070 4.280034 3.773943 2.522070 8 Si 3.310391 4.637008 5.476748 5.288260 4.196667 9 C 3.379144 4.402094 5.266642 5.307814 4.523764 10 C 5.076857 6.387087 7.066974 6.638049 5.401094 11 C 3.843502 5.111070 6.200608 6.289630 5.344576 12 Si 3.755658 4.856838 5.219046 4.614703 3.429308 13 C 5.344123 6.569390 7.028742 6.401146 5.132584 14 C 4.627063 5.395023 5.280786 4.327673 3.282143 15 C 3.702027 4.606041 5.163904 4.957641 4.140097 16 C 3.737311 2.472142 1.494563 2.456063 3.721972 17 H 1.066661 2.094338 3.312105 3.787224 3.367666 18 H 2.128538 1.068714 2.059750 3.275065 3.785744 19 H 3.789793 3.272960 2.062560 1.069509 2.130063 20 H 3.365025 3.785949 3.317515 2.097094 1.068628 21 H 3.344007 4.448366 4.690144 3.930179 2.598948 22 H 4.376340 5.367578 6.291195 6.386004 5.609114 23 H 2.854927 3.683624 4.670353 4.969448 4.424556 24 H 3.679833 4.569605 5.191651 5.064880 4.297423 25 H 5.735901 7.023242 7.801426 7.485065 6.310574 26 H 5.330080 6.560375 7.066739 6.491222 5.247488 27 H 5.596317 6.940163 7.594422 7.094287 5.795010 28 H 4.699912 5.914261 7.058218 7.208899 6.287394 29 H 4.422500 5.700987 6.712776 6.694172 5.674052 30 H 3.361342 4.489518 5.682710 5.977608 5.222342 31 H 6.114602 7.264767 7.662267 7.011722 5.805252 32 H 5.459667 6.754334 7.397788 6.929618 5.682499 33 H 5.807859 7.039294 7.404304 6.644699 5.312929 34 H 5.566139 6.314993 6.202982 5.284132 4.326936 35 H 5.042019 5.817681 5.598246 4.485449 3.370680 36 H 4.324964 4.843457 4.546791 3.587855 2.800727 37 H 4.754532 5.569111 6.031536 5.770589 4.993121 38 H 3.230731 3.870558 4.342164 4.258718 3.694823 39 H 3.725614 4.716410 5.519973 5.511949 4.712994 40 H 4.339079 3.163322 2.110319 2.737688 4.027976 41 H 3.902660 2.539450 2.105901 3.330257 4.466703 42 H 4.334663 3.154371 2.110394 2.753152 4.039465 6 7 8 9 10 6 C 0.000000 7 C 1.496185 0.000000 8 Si 2.950162 1.930391 0.000000 9 C 3.439404 3.113868 1.887376 0.000000 10 C 4.409553 3.071908 1.880248 3.034879 0.000000 11 C 3.956648 3.170325 1.884940 3.091540 3.087470 12 Si 2.792311 1.954144 3.313121 4.911832 4.016680 13 C 4.418329 3.153347 3.701918 5.546242 3.579007 14 C 3.445499 3.101565 4.857001 6.204272 5.370453 15 C 3.370846 3.125779 4.131787 5.599149 5.269437 16 C 4.278821 5.774298 6.919411 6.539119 8.528896 17 H 2.152864 2.792921 2.935797 3.010842 4.808412 18 H 3.383529 4.677657 5.243115 4.830613 7.066063 19 H 3.390398 4.650225 6.243396 6.238884 7.468427 20 H 2.153820 2.730140 4.521262 5.015704 5.388812 21 H 2.090347 1.094631 2.438800 3.409135 2.976657 22 H 4.506017 4.047517 2.468769 1.088577 3.162103 23 H 3.338774 3.446807 2.538301 1.085499 4.015526 24 H 3.496435 3.259270 2.493960 1.088477 3.265143 25 H 5.254034 4.017151 2.463308 3.165986 1.088625 26 H 4.488924 3.228040 2.494791 3.269768 1.088391 27 H 4.836689 3.373555 2.520389 4.009952 1.084336 28 H 4.898380 4.097589 2.469094 3.269004 3.269692 29 H 4.354457 3.407521 2.505897 4.047473 3.312344 30 H 3.825756 3.441801 2.528471 3.350990 4.056450 31 H 5.210064 4.085886 4.751192 6.603429 4.626596 32 H 4.742171 3.422141 3.399709 5.283295 3.227634 33 H 4.731030 3.366999 3.865449 5.605211 3.281922 34 H 4.465435 4.044723 5.668605 7.149713 6.040636 35 H 3.711816 3.255066 4.971023 6.205306 5.212710 36 H 3.264450 3.410402 5.291166 6.425612 6.075112 37 H 4.379666 4.075573 5.075161 6.635653 6.013894 38 H 3.098887 3.355377 4.554299 5.744494 5.914590 39 H 3.681687 3.341441 3.823600 5.271284 5.052569 40 H 4.739430 6.200414 7.316735 6.749972 8.821534 41 H 4.745904 6.222357 7.141749 6.642032 8.856570 42 H 4.737945 6.206878 7.532070 7.362387 9.115335 11 12 13 14 15 11 C 0.000000 12 Si 3.787564 0.000000 13 C 3.971077 1.877578 0.000000 14 C 5.624732 1.884544 3.064277 0.000000 15 C 3.803846 1.880878 3.089791 3.073406 0.000000 16 C 7.562534 6.636144 8.473906 6.540261 6.425565 17 H 3.054670 3.958960 5.315321 5.184356 3.701071 18 H 5.453477 5.709043 7.368350 6.365621 5.213824 19 H 7.320591 5.347755 7.107754 4.712481 5.762534 20 H 5.830477 3.382681 4.920124 2.791501 4.460872 21 H 4.007583 2.425897 3.335048 3.057089 3.976378 22 H 3.322150 5.731302 6.107443 7.127091 6.385070 23 H 3.316052 5.213488 6.105858 6.478791 5.593959 24 H 4.038913 5.174283 5.862453 6.193565 6.109249 25 H 3.313866 5.017554 4.481408 6.445795 6.106923 26 H 4.039638 4.315674 3.992678 5.341200 5.807862 27 H 3.300768 3.757476 2.845459 5.119049 5.034776 28 H 1.088462 4.807763 4.750794 6.645484 4.852234 29 H 1.087285 3.435735 3.292112 5.319951 3.353171 30 H 1.087999 4.051896 4.605241 5.822570 3.632618 31 H 4.814383 2.455284 1.088674 3.227578 3.285306 32 H 3.290256 2.510931 1.085899 4.030980 3.314280 33 H 4.515542 2.501463 1.086875 3.290725 4.045428 34 H 6.236134 2.466620 3.171117 1.088578 3.345833 35 H 6.039166 2.509804 3.358960 1.088433 4.030105 36 H 6.037512 2.514522 4.021782 1.086993 3.222651 37 H 4.629176 2.474990 3.266458 3.295763 1.088181 38 H 4.339755 2.501152 4.042245 3.265364 1.087765 39 H 3.040857 2.504605 3.344988 4.033430 1.086800 40 H 8.158020 7.228101 9.028631 7.029968 7.239201 41 H 7.583424 7.130248 8.939801 7.257689 6.717609 42 H 8.106665 6.779196 8.652410 6.469867 6.456937 16 17 18 19 20 16 C 0.000000 17 H 4.566401 0.000000 18 H 2.617927 2.432946 0.000000 19 H 2.584362 4.854689 4.117863 0.000000 20 H 4.553133 4.276994 4.853107 2.444879 0.000000 21 H 6.149670 3.727367 5.402576 4.640989 2.420027 22 H 7.512634 3.861438 5.677835 7.311087 6.068456 23 H 5.834375 2.401336 3.941460 5.936561 5.114787 24 H 6.427335 3.610028 5.112768 5.881938 4.660160 25 H 9.229113 5.325482 7.596404 8.344456 6.369734 26 H 8.504384 5.251568 7.323324 7.217013 5.080964 27 H 9.082517 5.334451 7.649898 7.901131 5.687555 28 H 8.379978 3.829414 6.152328 8.245935 6.771053 29 H 8.097320 3.741684 6.103147 7.689086 6.050004 30 H 6.949679 2.426232 4.677661 7.036419 5.873791 31 H 9.055403 6.113428 8.051261 7.650579 5.541927 32 H 8.856490 5.217147 7.448340 7.734373 5.620559 33 H 8.864358 5.855286 7.902982 7.279194 4.929957 34 H 7.395949 6.054424 7.241252 5.598227 3.831145 35 H 6.858134 5.655139 6.846133 4.756306 2.592311 36 H 5.686785 5.030977 5.805751 3.874348 2.419864 37 H 7.211355 4.765553 6.148288 6.475336 5.190753 38 H 5.497841 3.402382 4.446305 5.040995 4.172379 39 H 6.782338 3.412093 5.167561 6.417360 5.159253 40 H 1.079318 5.199927 3.358348 2.604531 4.736316 41 H 1.077688 4.532438 2.224583 3.623387 5.395214 42 H 1.079336 5.191228 3.344184 2.637533 4.757546 21 22 23 24 25 21 H 0.000000 22 H 4.304679 0.000000 23 H 3.931376 1.748247 0.000000 24 H 3.226602 1.750196 1.755892 0.000000 25 H 3.987975 2.908242 4.169382 3.489042 0.000000 26 H 2.761766 3.484485 4.302016 3.127513 1.749549 27 H 3.303247 4.163530 4.917848 4.292119 1.748673 28 H 4.821683 3.131725 3.550529 4.278200 3.127178 29 H 4.224073 4.303126 4.339181 4.906058 3.645983 30 H 4.425591 3.689142 3.213959 4.338876 4.310194 31 H 4.275087 7.168524 7.113478 6.932560 5.485435 32 H 3.772042 5.691293 5.857744 5.760861 3.949820 33 H 3.198572 6.124868 6.307159 5.757291 4.210519 34 H 4.033522 8.027592 7.444408 7.194038 7.100508 35 H 2.830634 7.109371 6.598603 6.023667 6.300857 36 H 3.468521 7.424256 6.536905 6.387092 7.135935 37 H 4.814356 7.385991 6.666449 7.142037 6.853153 38 H 4.223338 6.618652 5.561896 6.200671 6.757749 39 H 4.318979 5.933393 5.227634 5.949467 5.743866 40 H 6.417870 7.702758 6.088148 6.477788 9.500846 41 H 6.722881 7.538356 5.805567 6.651922 9.471652 42 H 6.581473 8.368950 6.705866 7.271813 9.885308 26 27 28 29 30 26 H 0.000000 27 H 1.756592 0.000000 28 H 4.280231 3.545699 0.000000 29 H 4.305166 3.160391 1.749027 0.000000 30 H 4.924617 4.327086 1.747806 1.752625 0.000000 31 H 5.026842 3.809775 5.587743 3.997940 5.362881 32 H 3.900749 2.424513 3.933139 2.484281 4.032359 33 H 3.454502 2.498399 5.193586 3.976050 5.272767 34 H 6.066643 5.618476 7.243372 5.763556 6.453921 35 H 4.971145 5.006011 6.996190 5.814202 6.359758 36 H 6.033705 5.957151 7.097251 5.842125 6.055918 37 H 6.558786 5.616287 5.621362 3.989821 4.504891 38 H 6.372088 5.831079 5.401164 4.105767 3.948243 39 H 5.758140 4.852165 4.025870 2.557471 2.776430 40 H 8.678478 9.445461 8.932731 8.753799 7.623141 41 H 8.929108 9.444101 8.328515 8.175227 6.857521 42 H 9.098457 9.571828 8.992643 8.525833 7.484395 31 32 33 34 35 31 H 0.000000 32 H 1.749195 0.000000 33 H 1.750638 1.758280 0.000000 34 H 2.956645 4.185926 3.451500 0.000000 35 H 3.637810 4.365683 3.223964 1.748264 0.000000 36 H 4.189162 4.907368 4.328514 1.747554 1.764325 37 H 3.090964 3.553032 4.274055 3.204995 4.322210 38 H 4.265343 4.334671 4.910375 3.652952 4.244516 39 H 3.648118 3.207369 4.343868 4.340550 4.905250 40 H 9.661933 9.442845 9.308630 7.933318 7.195256 41 H 9.538916 9.211470 9.402248 8.102360 7.653042 42 H 9.119811 9.114090 9.084397 7.217679 6.853938 36 37 38 39 40 36 H 0.000000 37 H 3.497824 0.000000 38 H 3.041992 1.750191 0.000000 39 H 4.240516 1.750537 1.757812 0.000000 40 H 6.199426 8.055087 6.368901 7.617532 0.000000 41 H 6.446348 7.522861 5.776624 6.925078 1.762505 42 H 5.512561 7.113946 5.460460 6.927424 1.774556 41 42 41 H 0.000000 42 H 1.762955 0.000000 Interatomic angles: C1-C2-N3=121.5612 C2-N3-C4=119.5045 N3-C4-C5=121.3563 C2-C1-C6=120.7296 C1-C6-C7=123.4559 C6-C7-Si8=118.2992 C7-Si8-C9=109.2933 C7-Si8-C10=107.4337 C9-Si8-C10=107.3199 C7-Si8-C11=112.3861 C9-Si8-C11=110.0762 C10-Si8-C11=110.1703 C6-C7-Si12=107.3086 Si8-C7-Si12=117.0557 C7-Si12-C13=110.7483 C7-Si12-C14=107.7834 C13-Si12-C14=109.0773 C7-Si12-C15=109.172 C13-Si12-C15=110.5892 C14-Si12-C15=109.4159 C2-N3-C16=121.0922 C4-N3-C16=119.4023 C2-C1-H17=118.4829 C6-C1-H17=120.7824 C1-C2-H18=121.6016 N3-C2-H18=116.8362 N3-C4-H19=116.5838 C5-C4-H19=122.0582 C4-C5-H20=118.9414 C6-C7-H21=106.5449 Si8-C7-H21=104.0101 Si12-C7-H21=101.7072 Si8-C9-H22=109.1451 Si8-C9-H23=114.5503 H22-C9-H23=107.0532 Si8-C9-H24=111.0063 H22-C9-H24=107.0138 H23-C9-H24=107.741 Si8-C10-H25=109.217 Si8-C10-H26=111.5603 H25-C10-H26=106.9592 Si8-C10-H27=113.7344 H25-C10-H27=107.1705 H26-C10-H27=107.8939 Si8-C11-H28=109.3363 Si8-C11-H29=112.1334 H28-C11-H29=107.0034 Si8-C11-H30=113.8188 H28-C11-H30=106.8446 H29-C11-H30=107.3557 Si12-C13-H31=108.8065 Si12-C13-H32=113.107 H31-C13-H32=107.1018 Si12-C13-H33=112.3306 H31-C13-H33=107.1602 H32-C13-H33=108.0421 Si12-C14-H34=109.1761 Si12-C14-H35=112.3943 H34-C14-H35=106.8461 Si12-C14-H36=112.8322 H34-C14-H36=106.8855 H35-C14-H36=108.3924 Si12-C15-H37=110.0549 Si12-C15-H38=112.0298 H37-C15-H38=107.0923 Si12-C15-H39=112.3438 H37-C15-H39=107.1919 H38-C15-H39=107.8702 N3-C16-H40=109.0836 N3-C16-H41=108.8294 H40-C16-H41=109.5925 N3-C16-H42=109.0885 H40-C16-H42=110.5843 H41-C16-H42=109.6327 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.425478 -0.870294 0.683873 2 6 0 2.779783 -0.920254 0.839023 3 7 0 3.605412 -0.228983 0.036043 4 6 0 3.089230 0.532759 -0.950123 5 6 0 1.746519 0.621542 -1.146581 6 6 0 0.847805 -0.076930 -0.317638 7 6 0 -0.627010 0.007211 -0.555149 8 14 0 -1.709859 -1.536856 -0.143195 9 6 0 -0.761556 -3.103424 -0.600115 10 6 0 -3.234365 -1.464991 -1.241399 11 6 0 -2.217891 -1.594011 1.671092 12 14 0 -1.231270 1.728874 0.144443 13 6 0 -3.094963 1.893702 -0.012969 14 6 0 -0.405073 3.084681 -0.870787 15 6 0 -0.703033 1.884577 1.942892 16 6 0 5.088090 -0.295860 0.211856 17 1 0 0.815857 -1.437995 1.350087 18 1 0 3.234575 -1.515769 1.601045 19 1 0 3.789162 1.052938 -1.569282 20 1 0 1.379918 1.227629 -1.946724 21 1 0 -0.761829 0.145605 -1.632594 22 1 0 -1.429070 -3.959917 -0.523658 23 1 0 0.096704 -3.311374 0.031117 24 1 0 -0.413200 -3.062107 -1.630515 25 1 0 -3.799868 -2.388553 -1.130294 26 1 0 -2.966230 -1.381458 -2.292932 27 1 0 -3.905947 -0.647757 -1.002882 28 1 0 -2.838199 -2.471510 1.844190 29 1 0 -2.806725 -0.726548 1.959139 30 1 0 -1.378769 -1.660127 2.360472 31 1 0 -3.390859 2.880910 0.337856 32 1 0 -3.638905 1.166801 0.582781 33 1 0 -3.431894 1.804936 -1.042481 34 1 0 -0.843072 4.045821 -0.607404 35 1 0 -0.555792 2.951887 -1.940523 36 1 0 0.662584 3.161849 -0.681826 37 1 0 -1.046773 2.832506 2.352050 38 1 0 0.378829 1.862007 2.053793 39 1 0 -1.118591 1.096488 2.565277 40 1 0 5.534498 -0.671835 -0.696047 41 1 0 5.311836 -0.963293 1.027872 42 1 0 5.461615 0.691239 0.437869 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5654706 0.3064354 0.2401486 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1427.9535598943 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.67561368 A.U. after 16 cycles Convg = 0.5096D-08 -V/T = 2.0050 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000220202 0.007703543 -0.000773540 2 6 0.000050785 0.000166350 0.000389068 3 7 0.000028708 0.000030587 -0.000112872 4 6 -0.000201716 -0.000292804 0.000038321 5 6 0.000384732 -0.001617926 0.000318013 6 6 -0.001247005 -0.010823590 0.000859630 7 6 0.004586605 0.003452466 -0.000148782 8 14 -0.000291989 -0.000833456 0.000370302 9 6 0.000057759 -0.000285552 -0.000283909 10 6 0.000038471 -0.000070154 -0.000023746 11 6 -0.000147539 0.000111992 -0.000013427 12 14 -0.003836411 0.000564504 -0.000678914 13 6 0.000029018 0.000214706 -0.000048462 14 6 0.000357161 0.001493640 -0.000248630 15 6 -0.000124226 -0.000105608 0.000249501 16 6 -0.000115212 0.000007603 0.000040169 17 1 0.000046006 0.000088955 -0.000220255 18 1 -0.000005814 -0.000079743 0.000028842 19 1 0.000002174 0.000113597 -0.000006578 20 1 -0.000663042 -0.000594972 0.000618063 21 1 0.000369439 0.000544995 -0.000101272 22 1 -0.000019102 -0.000017575 0.000091861 23 1 -0.000157202 -0.000088824 -0.000047520 24 1 -0.000033392 -0.000026164 0.000051257 25 1 0.000009024 0.000006054 0.000005693 26 1 0.000022253 0.000005732 -0.000008033 27 1 0.000037729 -0.000081130 0.000044710 28 1 0.000045761 -0.000075584 -0.000017294 29 1 -0.000248061 -0.000351405 0.000148788 30 1 0.000264671 -0.000188634 0.000321623 31 1 0.000038972 0.000007226 0.000008429 32 1 0.000378572 0.000108108 0.000022992 33 1 0.000015510 -0.000036912 0.000013885 34 1 0.000060671 0.000002373 0.000059834 35 1 -0.000009697 0.000067428 -0.000156787 36 1 0.000087129 0.000495582 -0.000861449 37 1 0.000139730 -0.000010769 -0.000011252 38 1 -0.000005173 0.000183193 0.000012974 39 1 0.000276316 0.000209321 0.000082789 40 1 0.000009857 0.000014160 -0.000020252 41 1 -0.000019765 0.000003768 0.000009107 42 1 0.000008496 -0.000015081 -0.000002875 ------------------------------------------------------------------- Cartesian Forces: Max 0.010823590 RMS 0.001375391 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.001299( 1) 3 N 2 -0.000021( 2) 1 0.004409( 42) 4 C 3 -0.000883( 3) 2 0.001461( 43) 1 -0.011324( 82) 0 5 C 4 -0.000953( 4) 3 -0.000069( 44) 2 -0.004806( 83) 0 6 C 1 0.000692( 5) 2 0.006139( 45) 3 -0.011729( 84) 0 7 C 6 0.001186( 6) 1 -0.005877( 46) 2 -0.005698( 85) 0 8 Si 7 0.000866( 7) 6 -0.004212( 47) 1 -0.006386( 86) 0 9 C 8 0.000290( 8) 7 0.001244( 48) 6 -0.000594( 87) 0 10 C 8 0.000067( 9) 7 -0.000171( 49) 6 0.000607( 88) 0 11 C 8 -0.000299( 10) 7 0.000668( 50) 6 -0.002722( 89) 0 12 Si 7 0.002787( 11) 6 0.005914( 51) 1 -0.016202( 90) 0 13 C 12 0.000024( 12) 7 0.001559( 52) 6 -0.001478( 91) 0 14 C 12 0.000454( 13) 7 0.008836( 53) 6 0.001594( 92) 0 15 C 12 0.000121( 14) 7 0.001339( 54) 6 0.001567( 93) 0 16 C 3 0.000027( 15) 2 -0.000289( 55) 1 -0.000006( 94) 0 17 H 1 0.000065( 16) 2 0.000434( 56) 3 0.000158( 95) 0 18 H 2 0.000021( 17) 1 0.000043( 57) 6 0.000137( 96) 0 19 H 4 -0.000003( 18) 3 0.000014( 58) 2 -0.000205( 97) 0 20 H 5 -0.000862( 19) 4 -0.000531( 59) 3 0.001066( 98) 0 21 H 7 0.000050( 20) 6 0.000210( 60) 1 -0.001302( 99) 0 22 H 9 -0.000031( 21) 8 0.000166( 61) 7 -0.000079( 100) 0 23 H 9 0.000019( 22) 8 0.000191( 62) 7 0.000300( 101) 0 24 H 9 -0.000001( 23) 8 0.000125( 63) 7 0.000053( 102) 0 25 H 10 -0.000012( 24) 8 0.000002( 64) 7 -0.000002( 103) 0 26 H 10 0.000014( 25) 8 0.000019( 65) 7 -0.000034( 104) 0 27 H 10 -0.000080( 26) 8 0.000072( 66) 7 0.000092( 105) 0 28 H 11 0.000015( 27) 8 -0.000181( 67) 7 -0.000018( 106) 0 29 H 11 -0.000423( 28) 8 0.000277( 68) 7 0.000192( 107) 0 30 H 11 0.000094( 29) 8 -0.000920( 69) 7 0.000019( 108) 0 31 H 13 0.000016( 30) 12 -0.000028( 70) 7 0.000068( 109) 0 32 H 13 -0.000366( 31) 12 0.000291( 71) 7 0.000062( 110) 0 33 H 13 0.000028( 32) 12 -0.000059( 72) 7 0.000026( 111) 0 34 H 14 -0.000003( 33) 12 0.000169( 73) 7 0.000043( 112) 0 35 H 14 -0.000016( 34) 12 -0.000097( 74) 7 0.000311( 113) 0 36 H 14 -0.000793( 35) 12 0.000421( 75) 7 -0.001079( 114) 0 37 H 15 0.000024( 36) 12 -0.000243( 76) 7 -0.000139( 115) 0 38 H 15 0.000014( 37) 12 0.000272( 77) 7 0.000242( 116) 0 39 H 15 -0.000323( 38) 12 0.000244( 78) 7 -0.000176( 117) 0 40 H 16 -0.000013( 39) 3 -0.000034( 79) 2 0.000030( 118) 0 41 H 16 0.000022( 40) 3 0.000005( 80) 2 -0.000008( 119) 0 42 H 16 -0.000010( 41) 3 0.000001( 81) 2 -0.000028( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.016202114 RMS 0.002728536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 3 out of a maximum of 130 on scan point 3 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 3 Trust test= 7.43D-01 RLast= 3.19D-01 DXMaxT set to 2.12D-01 Eigenvalues --- -0.00035 0.00221 0.00364 0.00390 0.00456 Eigenvalues --- 0.00491 0.00667 0.01143 0.02510 0.03626 Eigenvalues --- 0.04098 0.07340 0.07618 0.07733 0.07826 Eigenvalues --- 0.07878 0.07923 0.07968 0.08054 0.08128 Eigenvalues --- 0.08186 0.08339 0.08441 0.08760 0.09037 Eigenvalues --- 0.09919 0.10257 0.11446 0.12236 0.15696 Eigenvalues --- 0.16629 0.16990 0.17759 0.18249 0.18322 Eigenvalues --- 0.18591 0.18923 0.19481 0.19746 0.20060 Eigenvalues --- 0.20212 0.20464 0.20599 0.21717 0.21904 Eigenvalues --- 0.22465 0.23037 0.24242 0.25624 0.28193 Eigenvalues --- 0.29341 0.29870 0.30166 0.30231 0.30348 Eigenvalues --- 0.31036 0.31324 0.31637 0.31796 0.32212 Eigenvalues --- 0.32375 0.32525 0.32737 0.33016 0.33253 Eigenvalues --- 0.33629 0.33726 0.34124 0.34300 0.34687 Eigenvalues --- 0.34793 0.35141 0.35295 0.36394 0.37248 Eigenvalues --- 0.37631 0.38232 0.38296 0.38338 0.38388 Eigenvalues --- 0.38411 0.38466 0.38488 0.38515 0.38558 Eigenvalues --- 0.38595 0.38745 0.38808 0.39023 0.39145 Eigenvalues --- 0.39249 0.39293 0.39465 0.39542 0.39861 Eigenvalues --- 0.40624 0.40855 0.41085 0.41240 0.41317 Eigenvalues --- 0.41620 0.43117 0.43535 0.44449 0.44748 Eigenvalues --- 0.46987 0.47311 0.49069 0.50145 0.51822 Eigenvalues --- 0.55642 0.56731 0.61121 0.62796 0.69856 Eigenvalues --- 0.79570 1.97392 3.42431 24.156411000.00000 RFO step: Lambda=-1.80259132D-03. Quartic linear search produced a step of -0.24039. Maximum step size ( 0.212) exceeded in Quadratic search. -- Step size scaled by 0.254 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57773 0.00130 -0.00058 0.00058 0.00000 2.57774 r2 2.53836 -0.00002 0.00064 -0.00056 0.00008 2.53844 r3 2.54883 -0.00088 -0.00033 -0.00008 -0.00041 2.54842 r4 2.56985 -0.00095 0.00029 0.00017 0.00045 2.57031 r5 2.64977 0.00069 0.00092 -0.00053 0.00038 2.65015 r6 2.82738 0.00119 -0.00191 0.00339 0.00148 2.82886 r7 3.64791 0.00087 0.00222 0.00029 0.00251 3.65042 r8 3.56662 0.00029 -0.00053 0.00091 0.00037 3.56700 r9 3.55315 0.00007 -0.00029 0.00013 -0.00016 3.55299 r10 3.56202 -0.00030 -0.00032 -0.00057 -0.00089 3.56113 r11 3.69280 0.00279 0.00008 0.00054 0.00063 3.69342 r12 3.54811 0.00002 -0.00003 0.00012 0.00009 3.54820 r13 3.56127 0.00045 -0.00045 0.00024 -0.00021 3.56106 r14 3.55434 0.00012 0.00013 0.00095 0.00108 3.55543 r15 2.82431 0.00003 -0.00004 0.00020 0.00016 2.82447 r16 2.01570 0.00006 0.00035 -0.00045 -0.00010 2.01560 r17 2.01958 0.00002 0.00000 -0.00005 -0.00005 2.01953 r18 2.02108 0.00000 0.00002 0.00008 0.00009 2.02117 r19 2.01941 -0.00086 -0.00021 -0.00061 -0.00082 2.01859 r20 2.06855 0.00005 0.00044 0.00088 0.00132 2.06988 r21 2.05711 -0.00003 -0.00008 0.00002 -0.00006 2.05705 r22 2.05130 0.00002 0.00026 0.00005 0.00031 2.05160 r23 2.05692 0.00000 -0.00006 0.00001 -0.00005 2.05687 r24 2.05720 -0.00001 -0.00003 0.00007 0.00004 2.05724 r25 2.05676 0.00001 -0.00004 0.00008 0.00004 2.05680 r26 2.04910 -0.00008 0.00015 -0.00060 -0.00045 2.04865 r27 2.05690 0.00002 0.00005 -0.00005 0.00000 2.05690 r28 2.05467 -0.00042 -0.00022 -0.00002 -0.00025 2.05442 r29 2.05602 0.00009 -0.00008 -0.00006 -0.00014 2.05588 r30 2.05730 0.00002 -0.00004 0.00008 0.00004 2.05734 r31 2.05205 -0.00037 0.00000 -0.00031 -0.00030 2.05175 r32 2.05390 0.00003 0.00008 -0.00006 0.00002 2.05392 r33 2.05712 0.00000 0.00003 0.00001 0.00003 2.05715 r34 2.05684 -0.00002 -0.00008 -0.00008 -0.00015 2.05669 r35 2.05412 -0.00079 -0.00024 -0.00035 -0.00059 2.05353 r36 2.05636 0.00002 0.00011 -0.00002 0.00009 2.05645 r37 2.05558 0.00001 0.00004 -0.00001 0.00003 2.05560 r38 2.05376 -0.00032 -0.00019 0.00044 0.00025 2.05401 r39 2.03961 -0.00001 -0.00004 0.00032 0.00027 2.03989 r40 2.03653 0.00002 0.00001 -0.00010 -0.00008 2.03645 r41 2.03965 -0.00001 0.00004 -0.00026 -0.00022 2.03943 a1 2.12164 0.00441 -0.00028 -0.00030 -0.00058 2.12106 a2 2.08575 0.00146 0.00002 0.00002 0.00004 2.08579 a3 2.11807 -0.00007 0.00044 0.00019 0.00063 2.11870 a4 2.10713 0.00614 0.00004 0.00032 0.00036 2.10749 a5 2.15471 -0.00588 -0.00463 -0.00241 -0.00705 2.14767 a6 2.06471 -0.00421 -0.00814 -0.00916 -0.01730 2.04741 a7 1.90753 0.00124 -0.00293 -0.00122 -0.00415 1.90338 a8 1.87507 -0.00017 -0.00042 0.00443 0.00401 1.87908 a9 1.96151 0.00067 0.00187 -0.00319 -0.00132 1.96019 a10 1.87289 0.00591 0.00850 0.00763 0.01613 1.88902 a11 1.93292 0.00156 -0.00302 0.00448 0.00146 1.93438 a12 1.88118 0.00884 0.00253 0.00728 0.00980 1.89098 a13 1.90541 0.00134 0.00221 -0.00295 -0.00074 1.90467 a14 2.11346 -0.00029 -0.00028 0.00099 0.00071 2.11417 a15 2.06792 0.00043 0.00089 -0.00011 0.00078 2.06870 a16 2.12235 0.00004 0.00043 -0.00001 0.00042 2.12276 a17 2.03477 0.00001 -0.00004 -0.00015 -0.00019 2.03458 a18 2.07592 -0.00053 -0.00008 -0.00056 -0.00064 2.07527 a19 1.85956 0.00021 -0.00011 -0.00278 -0.00289 1.85666 a20 1.90494 0.00017 0.00100 -0.00102 -0.00002 1.90492 a21 1.99928 0.00019 -0.00318 0.00086 -0.00231 1.99697 a22 1.93743 0.00012 0.00125 0.00078 0.00203 1.93946 a23 1.90620 0.00000 0.00067 -0.00195 -0.00129 1.90491 a24 1.94709 0.00002 0.00014 0.00031 0.00045 1.94754 a25 1.98504 0.00007 -0.00099 0.00189 0.00090 1.98594 a26 1.90828 -0.00018 -0.00066 0.00159 0.00093 1.90921 a27 1.95710 0.00028 0.00109 -0.00007 0.00102 1.95812 a28 1.98651 -0.00092 -0.00099 -0.00251 -0.00349 1.98302 a29 1.89903 -0.00003 0.00036 -0.00215 -0.00178 1.89725 a30 1.97409 0.00029 0.00010 0.00079 0.00088 1.97497 a31 1.96054 -0.00006 -0.00038 0.00114 0.00075 1.96129 a32 1.90548 0.00017 -0.00043 -0.00224 -0.00267 1.90281 a33 1.96165 -0.00010 0.00010 0.00144 0.00154 1.96319 a34 1.96929 0.00042 0.00032 0.00087 0.00119 1.97049 a35 1.92082 -0.00024 -0.00130 -0.00021 -0.00151 1.91931 a36 1.95529 0.00027 -0.00004 0.00158 0.00154 1.95683 a37 1.96077 0.00024 0.00135 -0.00116 0.00019 1.96096 a38 1.90387 -0.00003 -0.00003 0.00052 0.00049 1.90436 a39 1.89943 0.00000 -0.00001 -0.00014 -0.00015 1.89928 a40 1.90395 0.00000 0.00018 -0.00067 -0.00049 1.90346 d1 -0.00180 -0.01132 -0.00064 -0.00144 -0.00208 -0.00389 d2 0.00518 -0.00481 0.00058 0.00170 0.00228 0.00745 d3 -0.01289 -0.01173 -0.00085 -0.00281 -0.00366 -0.01655 d4 3.12502 -0.00570 -0.00163 -0.01291 -0.01454 3.11048 d6 5.63037 -0.00059 0.01413 -0.03400 -0.01987 5.61049 d7 3.60337 0.00061 0.01227 -0.03080 -0.01852 3.58485 d8 1.48548 -0.00272 0.01124 -0.03653 -0.02529 1.46019 d10 3.20006 -0.00148 -0.00591 0.02605 0.02014 3.22020 d11 1.11883 0.00159 -0.00450 0.02469 0.02019 1.13902 d12 5.32928 0.00157 -0.00469 0.02235 0.01766 5.34694 d13 3.14609 -0.00001 -0.00187 0.00896 0.00710 3.15319 d14 3.14298 0.00016 -0.00062 0.00217 0.00155 3.14453 d15 3.13545 0.00014 -0.00023 -0.00183 -0.00207 3.13339 d16 3.15500 -0.00021 0.00023 0.00188 0.00211 3.15711 d17 3.15380 0.00107 0.00106 0.00295 0.00401 3.15780 d18 3.72310 -0.00130 -0.03542 0.00517 -0.03025 3.69285 d19 3.30374 -0.00008 -0.00539 0.01624 0.01085 3.31459 d20 1.20951 0.00030 -0.00433 0.01712 0.01278 1.22229 d21 5.35827 0.00005 -0.00350 0.01557 0.01206 5.37034 d22 3.01032 0.00000 0.00614 -0.02766 -0.02151 2.98881 d23 0.95038 -0.00003 0.00540 -0.02602 -0.02063 0.92975 d24 5.09870 0.00009 0.00608 -0.02756 -0.02148 5.07722 d25 3.12488 -0.00002 -0.00070 -0.00188 -0.00259 3.12229 d26 1.05651 0.00019 -0.00110 -0.00320 -0.00429 1.05222 d27 5.20845 0.00002 -0.00212 -0.00225 -0.00437 5.20408 d28 3.19139 0.00007 0.00592 -0.01420 -0.00828 3.18310 d29 1.11644 0.00006 0.00542 -0.01312 -0.00769 1.10875 d30 5.25924 0.00003 0.00578 -0.01481 -0.00904 5.25020 d31 2.98662 0.00004 0.01551 -0.02556 -0.01006 2.97657 d32 0.92069 0.00031 0.01527 -0.02447 -0.00920 0.91149 d33 5.05817 -0.00108 0.01524 -0.02712 -0.01187 5.04630 d34 3.15767 -0.00014 -0.00199 0.00255 0.00055 3.15822 d35 1.08023 0.00024 -0.00060 0.00157 0.00097 1.08121 d36 5.24083 -0.00018 -0.00217 0.00125 -0.00092 5.23991 d37 2.10058 0.00003 0.01609 -0.10552 -0.08942 2.01116 d38 6.29759 -0.00001 0.01652 -0.10820 -0.09168 6.20591 d39 4.21052 -0.00003 0.01609 -0.10510 -0.08901 4.12151 d5 5.75706 -0.00639 -0.04554 -0.00469 -0.05024 5.70682 d9 1.83260 -0.01620 0.00000 0.00000 0.00000 1.83260 Item Value Threshold Converged? Maximum Force 0.011729 0.002500 NO RMS Force 0.002303 0.001667 NO Maximum Displacement 0.091680 0.010000 NO RMS Displacement 0.016771 0.006667 NO Predicted change in Energy=-6.893375D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.364080( 1) 3 3 N 2 1.343284( 2) 1 121.528( 42) 4 4 C 3 1.348565( 3) 2 119.507( 43) 1 -0.223( 82) 0 5 5 C 4 1.360149( 4) 3 121.392( 44) 2 0.427( 83) 0 6 6 C 1 1.402399( 5) 2 120.750( 45) 3 -0.948( 84) 0 7 7 C 6 1.496967( 6) 1 123.052( 46) 2 178.217( 85) 0 8 8 Si 7 1.931720( 7) 6 117.308( 47) 1 326.977( 86) 0 9 9 C 8 1.887574( 8) 7 109.056( 48) 6 321.458( 87) 0 10 10 C 8 1.880162( 9) 7 107.663( 49) 6 205.397( 88) 0 11 11 C 8 1.884469( 10) 7 112.310( 50) 6 83.663( 89) 0 12 12 Si 7 1.954475( 11) 6 108.233( 51) 1 105.000( 90) 0 13 13 C 12 1.877628( 12) 7 110.832( 52) 6 184.504( 91) 0 14 14 C 12 1.884432( 13) 7 108.345( 53) 6 65.261( 92) 0 15 15 C 12 1.881450( 14) 7 109.130( 54) 6 306.357( 93) 0 16 16 C 3 1.494645( 15) 2 121.133( 55) 1 180.664( 94) 0 17 17 H 1 1.066607( 16) 2 118.528( 56) 3 180.168( 95) 0 18 18 H 2 1.068688( 17) 1 121.625( 57) 6 179.530( 96) 0 19 19 H 4 1.069559( 18) 3 116.573( 58) 2 180.889( 97) 0 20 20 H 5 1.068194( 19) 4 118.904( 59) 3 180.929( 98) 0 21 21 H 7 1.095331( 20) 6 106.379( 60) 1 211.585( 99) 0 22 22 H 9 1.088544( 21) 8 109.144( 61) 7 189.912(100) 0 23 23 H 9 1.085662( 22) 8 114.418( 62) 7 70.032(101) 0 24 24 H 9 1.088450( 23) 8 111.123( 63) 7 307.698(102) 0 25 25 H 10 1.088646( 24) 8 109.143( 64) 7 171.246(103) 0 26 26 H 10 1.088411( 25) 8 111.586( 65) 7 53.271(104) 0 27 27 H 10 1.084100( 26) 8 113.786( 66) 7 290.903(105) 0 28 28 H 11 1.088462( 27) 8 109.390( 67) 7 178.894(106) 0 29 29 H 11 1.087154( 28) 8 112.192( 68) 7 60.288(107) 0 30 30 H 11 1.087927( 29) 8 113.619( 69) 7 298.172(108) 0 31 31 H 13 1.088696( 30) 12 108.704( 70) 7 182.378(109) 0 32 32 H 13 1.085738( 31) 12 113.158( 71) 7 63.527(110) 0 33 33 H 13 1.086887( 32) 12 112.374( 72) 7 300.814(111) 0 34 34 H 14 1.088596( 33) 12 109.023( 73) 7 170.545(112) 0 35 35 H 14 1.088352( 34) 12 112.483( 74) 7 52.225(113) 0 36 36 H 14 1.086680( 35) 12 112.901( 75) 7 289.132(114) 0 37 37 H 15 1.088227( 36) 12 109.969( 76) 7 180.953(115) 0 38 38 H 15 1.087779( 37) 12 112.118( 77) 7 61.949(116) 0 39 39 H 15 1.086934( 38) 12 112.355( 78) 7 300.224(117) 0 40 40 H 16 1.079462( 39) 3 109.112( 79) 2 115.231(118) 0 41 41 H 16 1.077644( 40) 3 108.821( 80) 2 355.573(119) 0 42 42 H 16 1.079220( 41) 3 109.060( 81) 2 236.145(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.364080 3 7 0 1.144998 0.000000 2.066499 4 6 0 2.324870 -0.004561 1.413422 5 6 0 2.382495 -0.000525 0.054500 6 6 0 1.205064 0.019947 -0.717041 7 6 0 1.266140 -0.018080 -2.212277 8 14 0 -0.104536 -1.023401 -3.129950 9 6 0 -0.481867 -2.590168 -2.147201 10 6 0 0.596974 -1.561322 -4.789327 11 6 0 -1.681657 -0.022018 -3.377228 12 14 0 1.712717 1.773991 -2.851827 13 6 0 1.674670 1.842222 -4.727828 14 6 0 3.453080 2.196401 -2.265490 15 6 0 0.494743 3.009643 -2.124120 16 6 0 1.134742 -0.014833 3.561036 17 1 0 -0.937103 0.002751 -0.509394 18 1 0 -0.909950 -0.007592 1.924462 19 1 0 3.206641 -0.019191 2.018585 20 1 0 3.338431 -0.019548 -0.421799 21 1 0 2.190593 -0.545857 -2.470324 22 1 0 -1.119149 -3.240764 -2.743459 23 1 0 -0.995424 -2.417112 -1.206471 24 1 0 0.428377 -3.146615 -1.931452 25 1 0 -0.094398 -2.258010 -5.260263 26 1 0 1.544305 -2.084448 -4.672956 27 1 0 0.751207 -0.743894 -5.484523 28 1 0 -2.412009 -0.624779 -3.913899 29 1 0 -1.510893 0.873368 -3.969703 30 1 0 -2.151746 0.287757 -2.446293 31 1 0 1.968823 2.840680 -5.046911 32 1 0 0.689285 1.651930 -5.142112 33 1 0 2.371551 1.142320 -5.181498 34 1 0 3.778148 3.114638 -2.751507 35 1 0 4.178150 1.427797 -2.526320 36 1 0 3.507764 2.370601 -1.194258 37 1 0 0.720865 4.011021 -2.485161 38 1 0 0.544718 3.042875 -1.037998 39 1 0 -0.532501 2.791819 -2.404738 40 1 0 1.572671 -0.938327 3.908331 41 1 0 0.114943 0.054358 3.902410 42 1 0 1.695424 0.832125 3.925748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364080 0.000000 3 N 2.362507 1.343284 0.000000 4 C 2.720810 2.325398 1.348565 0.000000 5 C 2.383118 2.718691 2.362105 1.360149 0.000000 6 C 1.402399 2.404920 2.784260 2.406957 1.407849 7 C 2.549041 3.793912 4.280529 3.777140 2.526824 8 Si 3.294672 4.610269 5.441669 5.251883 4.168011 9 C 3.398770 4.389790 5.206815 5.219308 4.445032 10 C 5.072648 6.376404 7.052688 6.624442 5.393221 11 C 3.772813 5.030751 6.133891 6.245229 5.319262 12 Si 3.770061 4.884088 5.259209 4.661580 3.470482 13 C 5.343282 6.581007 7.059548 6.445799 5.173722 14 C 4.677647 5.470075 5.377504 4.433000 3.369717 15 C 3.716801 4.633602 5.200199 4.994897 4.167866 16 C 3.737491 2.472746 1.494645 2.455352 3.721946 17 H 1.066607 2.094773 3.312156 3.786521 3.367152 18 H 2.128760 1.068688 2.059864 3.274940 3.786423 19 H 3.789143 3.272811 2.062289 1.069559 2.130069 20 H 3.365029 3.786142 3.317101 2.096561 1.068194 21 H 3.346514 4.449642 4.687642 3.923584 2.590164 22 H 4.391083 5.350414 6.226123 6.293961 5.530753 23 H 2.879040 3.666201 4.597409 4.869147 4.340539 24 H 3.716880 4.576595 5.137932 4.965619 4.202435 25 H 5.725197 6.999246 7.766347 7.447749 6.283148 26 H 5.344747 6.570814 7.065736 6.479137 5.233941 27 H 5.585488 6.929722 7.597788 7.113696 5.821896 28 H 4.639692 5.836540 6.986259 7.155630 6.255010 29 H 4.336370 5.612024 6.652237 6.667974 5.667131 30 H 3.270653 4.385403 5.596126 5.918019 5.186176 31 H 6.116947 7.283305 7.703814 7.068102 5.853885 32 H 5.444750 6.747928 7.409496 6.956590 5.709847 33 H 5.811804 7.055051 7.439273 6.694063 5.359281 34 H 5.616597 6.396361 6.312498 5.402597 4.418797 35 H 5.087026 5.884790 5.686177 4.583434 3.453276 36 H 4.398910 4.946640 4.672788 3.720299 2.906521 37 H 4.773255 5.605764 6.081594 5.822085 5.030248 38 H 3.260865 3.914816 4.388317 4.297123 3.719309 39 H 3.722980 4.720361 5.531747 5.528351 4.726758 40 H 4.316110 3.134799 2.110854 2.768085 4.048123 41 H 3.904481 2.541513 2.105834 3.329011 4.466678 42 H 4.356420 3.182615 2.110025 2.721769 4.018946 6 7 8 9 10 6 C 0.000000 7 C 1.496967 0.000000 8 Si 2.936963 1.931720 0.000000 9 C 3.421080 3.110530 1.887574 0.000000 10 C 4.410635 3.077428 1.880162 3.033686 0.000000 11 C 3.925750 3.169642 1.884469 3.089961 3.091219 12 Si 2.809216 1.954475 3.347411 4.935442 4.015359 13 C 4.430309 3.155252 3.732370 5.563845 3.570619 14 C 3.491164 3.112791 4.875556 6.197503 5.352343 15 C 3.379750 3.125689 4.199556 5.684381 5.292211 16 C 4.278796 5.774809 6.879121 6.467592 8.509370 17 H 2.152275 2.784695 2.934871 3.100465 4.808071 18 H 3.384018 4.674194 5.218010 4.840598 7.054067 19 H 3.389911 4.654648 6.203204 6.129338 7.452262 20 H 2.154063 2.738651 4.493976 4.917294 5.382189 21 H 2.089355 1.095331 2.435318 3.380186 2.991416 22 H 4.487824 4.044434 2.468909 1.088544 3.154549 23 H 3.319780 3.446980 2.536905 1.085662 4.013100 24 H 3.479245 3.250913 2.495682 1.088450 3.272465 25 H 5.245813 4.019772 2.462234 3.154618 1.088646 26 H 4.493643 3.225242 2.495068 3.277280 1.088411 27 H 4.849569 3.391099 2.520800 4.008356 1.084100 28 H 4.870194 4.097851 2.469394 3.272526 3.270698 29 H 4.322564 3.405163 2.506144 4.046788 3.323041 30 H 3.785526 3.439513 2.525390 3.340720 4.057630 31 H 5.223757 4.086737 4.785883 6.626335 4.618002 32 H 4.744540 3.421349 3.440399 5.323203 3.233878 33 H 4.748873 3.374127 3.876880 5.592890 3.257699 34 H 4.509649 4.051527 5.686986 7.145469 6.011421 35 H 3.754301 3.266341 4.971331 6.164700 5.184675 36 H 3.325017 3.430312 5.321171 6.436962 6.071016 37 H 4.391966 4.074978 5.142221 6.718368 6.031213 38 H 3.110814 3.356907 4.618700 5.832270 5.939177 39 H 3.681132 3.341809 3.907043 5.388383 5.090365 40 H 4.737878 6.196988 7.235859 6.604481 8.774359 41 H 4.746459 6.222532 7.117852 6.629290 8.853760 42 H 4.738732 6.211481 7.514366 7.302971 9.104269 11 12 13 14 15 11 C 0.000000 12 Si 3.876012 0.000000 13 C 4.069944 1.877628 0.000000 14 C 5.702882 1.884432 3.057989 0.000000 15 C 3.936746 1.881450 3.087782 3.071336 0.000000 16 C 7.488101 6.682720 8.511489 6.649259 6.471325 17 H 2.963013 3.955481 5.291521 5.212454 3.701206 18 H 5.357579 5.732831 7.372587 6.438114 5.240982 19 H 7.280815 5.400761 7.164209 4.829377 5.804329 20 H 5.825449 3.429980 4.977568 2.884922 4.490040 21 H 4.011384 2.399084 3.326473 3.025856 3.954408 22 H 3.328423 5.760119 6.130244 7.120147 6.485046 23 H 3.304478 5.254196 6.137694 6.495784 5.701960 24 H 4.038021 5.168073 5.853329 6.148839 6.159629 25 H 3.326390 5.032222 4.497220 6.433898 6.158786 26 H 4.042197 4.269945 3.929217 5.269249 5.792055 27 H 3.298578 3.767670 2.848398 5.129096 5.044514 28 H 1.088462 4.888298 4.842470 6.713835 4.986135 29 H 1.087154 3.528801 3.414856 5.412558 3.463008 30 H 1.087927 4.160220 4.718392 5.923655 3.810035 31 H 4.930404 2.453938 1.088696 3.217828 3.277829 32 H 3.396805 2.511518 1.085738 4.026161 3.315043 33 H 4.586891 2.502087 1.086887 3.283884 4.044362 34 H 6.327685 2.464427 3.154284 1.088596 3.344456 35 H 6.096174 2.510809 3.359434 1.088352 4.028832 36 H 6.117195 2.515088 4.015662 1.086680 3.217346 37 H 4.778420 2.474372 3.262359 3.287263 1.088227 38 H 4.452225 2.502851 4.041436 3.268306 1.087779 39 H 3.191234 2.505368 3.342168 4.032217 1.086934 40 H 8.031789 7.285329 9.073319 7.174854 7.289641 41 H 7.498449 7.150506 8.950432 7.333110 6.722873 42 H 8.091211 6.842728 8.712354 6.578908 6.540958 16 17 18 19 20 16 C 0.000000 17 H 4.567412 0.000000 18 H 2.619006 2.434029 0.000000 19 H 2.583009 4.854047 4.117683 0.000000 20 H 4.551839 4.276489 4.853228 2.443940 0.000000 21 H 6.146064 3.732117 5.405297 4.632498 2.406447 22 H 7.431912 3.942661 5.682134 7.195002 5.969620 23 H 5.747841 2.518939 3.951687 5.814496 5.014611 24 H 6.361952 3.715547 5.149043 5.753462 4.530565 25 H 9.184658 5.328409 7.572963 8.300048 6.340801 26 H 8.499980 5.277218 7.339115 7.197595 5.055199 27 H 9.082993 5.306578 7.628541 7.927861 5.731456 28 H 8.296151 3.762951 6.059997 8.193310 6.754897 29 H 8.031208 3.613993 5.989858 7.675375 6.074609 30 H 6.854238 2.303946 4.553327 6.981524 5.859613 31 H 9.107491 6.089935 8.062259 7.722195 5.607887 32 H 8.872503 5.179480 7.432902 7.772086 5.665084 33 H 8.905088 5.837325 7.911081 7.340823 4.993949 34 H 7.525249 6.078199 7.320606 5.735965 3.929888 35 H 6.956969 5.680190 6.910757 4.867625 2.688670 36 H 5.825319 5.082577 5.907487 4.015488 2.517574 37 H 7.275664 4.766418 6.184948 6.534938 5.230163 38 H 5.554171 3.423093 4.494171 5.079840 4.190820 39 H 6.800548 3.396312 5.169250 6.438071 5.178799 40 H 1.079462 5.167290 3.311406 2.661918 4.765720 41 H 1.077644 4.535800 2.228570 3.621160 5.393990 42 H 1.079220 5.223844 3.390906 2.577942 4.725038 21 22 23 24 25 21 H 0.000000 22 H 4.276859 0.000000 23 H 3.905077 1.748155 0.000000 24 H 3.187433 1.750159 1.756411 0.000000 25 H 3.992044 2.889675 4.155766 3.484809 0.000000 26 H 2.763429 3.486260 4.310151 3.144731 1.749400 27 H 3.346110 4.152832 4.914479 4.301348 1.748681 28 H 4.824322 3.144009 3.542505 4.284570 3.138704 29 H 4.238318 4.310825 4.327634 4.906678 3.671175 30 H 4.421697 3.688499 3.192266 4.326316 4.316484 31 H 4.261058 7.198987 7.154028 6.922915 5.504456 32 H 3.771293 5.741291 5.906321 5.779485 3.989454 33 H 3.198930 6.110682 6.309272 5.721336 4.201113 34 H 3.999827 8.023385 7.468225 7.148198 7.082077 35 H 2.801575 7.064275 6.579604 5.944738 6.270110 36 H 3.445142 7.436112 6.572750 6.361269 7.136666 37 H 4.788053 7.486037 6.775071 7.184976 6.904099 38 H 4.199935 6.720206 5.675551 6.254724 6.807009 39 H 4.308088 6.070498 5.364989 6.034259 5.817794 40 H 6.420522 7.536141 5.911270 6.347363 9.411897 41 H 6.729065 7.519866 5.782883 6.661713 9.452272 42 H 6.561536 8.305936 6.643634 7.193231 9.855719 26 27 28 29 30 26 H 0.000000 27 H 1.756340 0.000000 28 H 4.284766 3.533692 0.000000 29 H 4.310159 3.166593 1.749162 0.000000 30 H 4.924041 4.326925 1.747663 1.753399 0.000000 31 H 4.957514 3.810941 5.699545 4.139942 5.500883 32 H 3.861565 2.420961 4.038556 2.611797 4.147272 33 H 3.369716 2.505024 5.254702 4.076046 5.354609 34 H 5.975995 5.614269 7.324782 5.872073 6.576325 35 H 4.886824 5.021070 7.040499 5.895418 6.432237 36 H 5.983642 5.975371 7.170248 5.927202 6.159212 37 H 6.528341 5.621948 5.774671 4.126678 4.702775 38 H 6.364081 5.844128 5.519486 4.186549 4.104252 39 H 5.765060 4.861506 4.181298 2.662108 2.982282 40 H 8.657533 9.430711 8.784263 8.651822 7.466982 41 H 8.952903 9.442274 8.242657 8.079869 6.745250 42 H 9.081131 9.587939 8.969595 8.521756 7.463241 31 32 33 34 35 31 H 0.000000 32 H 1.749117 0.000000 33 H 1.750638 1.758202 0.000000 34 H 2.935573 4.170801 3.431240 0.000000 35 H 3.637408 4.366324 3.224168 1.748183 0.000000 36 H 4.175195 4.903659 4.324088 1.746919 1.764281 37 H 3.080528 3.553266 4.269009 3.197095 4.315965 38 H 4.259148 4.335826 4.911010 3.660100 4.245633 39 H 3.638693 3.207074 4.343358 4.336606 4.905667 40 H 9.728011 9.455175 9.359075 8.102105 7.334290 41 H 9.554622 9.202472 9.423021 8.188956 7.728167 42 H 9.198785 9.160267 9.137576 7.357537 6.938872 36 37 38 39 40 36 H 0.000000 37 H 3.481984 0.000000 38 H 3.042369 1.750033 0.000000 39 H 4.238683 1.750385 1.758241 0.000000 40 H 6.382006 8.130090 6.432171 7.628931 0.000000 41 H 6.546162 7.538129 5.789954 6.906012 1.763641 42 H 5.644993 7.221835 5.554306 6.991360 1.774787 41 42 41 H 0.000000 42 H 1.761644 0.000000 Interatomic angles: C1-C2-N3=121.5278 C2-N3-C4=119.5069 N3-C4-C5=121.3923 C2-C1-C6=120.7502 C1-C6-C7=123.0522 C6-C7-Si8=117.3081 C7-Si8-C9=109.0557 C7-Si8-C10=107.6631 C9-Si8-C10=107.2542 C7-Si8-C11=112.3104 C9-Si8-C11=110.0044 C10-Si8-C11=110.3944 C6-C7-Si12=108.2326 Si8-C7-Si12=118.938 C7-Si12-C13=110.832 C7-Si12-C14=108.345 C13-Si12-C14=108.7505 C7-Si12-C15=109.1296 C13-Si12-C15=110.4544 C14-Si12-C15=109.2873 C2-N3-C16=121.1329 C4-N3-C16=119.3544 C2-C1-H17=118.5277 C6-C1-H17=120.7126 C1-C2-H18=121.6255 N3-C2-H18=116.8452 N3-C4-H19=116.573 C5-C4-H19=122.0331 C4-C5-H20=118.9045 C6-C7-H21=106.379 Si8-C7-H21=103.6615 Si12-C7-H21= 99.8966 Si8-C9-H22=109.1439 Si8-C9-H23=114.4179 H22-C9-H23=107.0357 Si8-C9-H24=111.1228 H22-C9-H24=107.0148 H23-C9-H24=107.7776 Si8-C10-H25=109.1433 Si8-C10-H26=111.5859 H25-C10-H26=106.9432 Si8-C10-H27=113.7858 H25-C10-H27=107.1866 H26-C10-H27=107.887 Si8-C11-H28=109.3895 Si8-C11-H29=112.1918 H28-C11-H29=107.0246 Si8-C11-H30=113.6186 H28-C11-H30=106.8371 H29-C11-H30=107.4392 Si12-C13-H31=108.7044 Si12-C13-H32=113.1575 H31-C13-H32=107.1048 Si12-C13-H33=112.3738 H31-C13-H33=107.1578 H32-C13-H33=108.0459 Si12-C14-H34=109.0228 Si12-C14-H35=112.4827 H34-C14-H35=106.8434 Si12-C14-H36=112.9005 H34-C14-H36=106.8502 H35-C14-H36=108.4171 Si12-C15-H37=109.9686 Si12-C15-H38=112.1179 H37-C15-H38=107.074 Si12-C15-H39=112.3546 H37-C15-H39=107.1655 H38-C15-H39=107.898 N3-C16-H40=109.1119 N3-C16-H41=108.8209 H40-C16-H41=109.6897 N3-C16-H42=109.0603 H40-C16-H42=110.6038 H41-C16-H42=109.5238 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.434635 -0.801618 0.726505 2 6 0 2.790422 -0.841930 0.871187 3 7 0 3.605752 -0.171939 0.040066 4 6 0 3.077581 0.555514 -0.965158 5 6 0 1.732655 0.633654 -1.152439 6 6 0 0.844473 -0.037545 -0.290660 7 6 0 -0.633877 0.013182 -0.520478 8 14 0 -1.645419 -1.587819 -0.139528 9 6 0 -0.643632 -3.093186 -0.681031 10 6 0 -3.201067 -1.544291 -1.194551 11 6 0 -2.093268 -1.733863 1.685116 12 14 0 -1.296615 1.729746 0.138433 13 6 0 -3.167875 1.816612 0.010665 14 6 0 -0.552886 3.098991 -0.921340 15 6 0 -0.748166 1.958262 1.923605 16 6 0 5.090754 -0.234114 0.197758 17 1 0 0.832322 -1.349703 1.415324 18 1 0 3.254578 -1.413492 1.645764 19 1 0 3.769901 1.057921 -1.607215 20 1 0 1.357858 1.209262 -1.970509 21 1 0 -0.774310 0.157879 -1.597089 22 1 0 -1.275063 -3.978537 -0.632293 23 1 0 0.231792 -3.292881 -0.070771 24 1 0 -0.313440 -2.993914 -1.713427 25 1 0 -3.711601 -2.502712 -1.117515 26 1 0 -2.967206 -1.393153 -2.246742 27 1 0 -3.909449 -0.779224 -0.897668 28 1 0 -2.676943 -2.638998 1.842614 29 1 0 -2.701029 -0.899727 2.026799 30 1 0 -1.228685 -1.798082 2.342349 31 1 0 -3.495463 2.799254 0.345867 32 1 0 -3.672759 1.082736 0.631427 33 1 0 -3.519041 1.692619 -1.010428 34 1 0 -1.039972 4.041281 -0.676639 35 1 0 -0.706711 2.931550 -1.985676 36 1 0 0.510355 3.239157 -0.745992 37 1 0 -1.124539 2.903428 2.309924 38 1 0 0.335117 1.982798 2.019304 39 1 0 -1.123362 1.173241 2.575060 40 1 0 5.518262 -0.716198 -0.668308 41 1 0 5.322874 -0.804280 1.082262 42 1 0 5.476233 0.768365 0.303380 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5567668 0.3069747 0.2394263 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1425.2857155972 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.67596889 A.U. after 12 cycles Convg = 0.6261D-08 -V/T = 2.0050 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000269094 0.008620512 -0.000274312 2 6 -0.000054664 0.000022785 0.000030441 3 7 0.000476033 0.000013989 -0.000009593 4 6 -0.000082483 -0.000008237 0.000016503 5 6 0.000016694 -0.000105990 0.000052115 6 6 -0.001158393 -0.012684376 0.000342908 7 6 0.007561216 0.003006319 -0.000103921 8 14 0.000079949 0.000327606 -0.000209131 9 6 0.000159882 0.000069971 0.000065942 10 6 -0.000020162 -0.000103900 0.000000019 11 6 -0.000036653 -0.000085066 -0.000049435 12 14 -0.006391578 0.001685268 -0.000480993 13 6 0.000137087 -0.000063875 0.000029224 14 6 0.000036246 0.000101429 0.000110559 15 6 0.000114730 0.000083063 -0.000037112 16 6 -0.000299366 -0.000008416 0.000015685 17 1 -0.000051946 -0.000200348 -0.000061575 18 1 -0.000028092 -0.000010296 0.000053817 19 1 -0.000020931 0.000017088 -0.000047281 20 1 -0.000069681 -0.000094644 0.000077777 21 1 -0.000095680 -0.001032452 0.000439494 22 1 -0.000024728 0.000049841 0.000022529 23 1 -0.000024218 0.000168168 0.000141105 24 1 -0.000011097 -0.000018224 0.000011089 25 1 0.000027711 0.000010937 -0.000010463 26 1 0.000020357 -0.000011353 -0.000023771 27 1 -0.000015134 0.000065790 0.000020111 28 1 -0.000032123 0.000014415 -0.000019085 29 1 0.000074862 0.000076912 0.000049955 30 1 -0.000011475 0.000078414 -0.000073414 31 1 0.000038365 -0.000004704 0.000004771 32 1 -0.000039877 0.000012203 0.000059255 33 1 -0.000024707 -0.000030841 -0.000036376 34 1 -0.000046923 -0.000009984 0.000061364 35 1 0.000086251 0.000039259 -0.000051409 36 1 0.000045979 0.000026666 -0.000118960 37 1 -0.000005521 0.000053566 0.000040550 38 1 -0.000027607 0.000039927 0.000014184 39 1 -0.000010196 -0.000115097 -0.000046369 40 1 0.000042236 0.000050078 -0.000021679 41 1 -0.000071905 -0.000001851 0.000037613 42 1 0.000006636 -0.000044551 -0.000022129 ------------------------------------------------------------------- Cartesian Forces: Max 0.012684376 RMS 0.001664508 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000183( 1) 3 N 2 0.000049( 2) 1 0.000957( 42) 4 C 3 -0.000184( 3) 2 -0.000071( 43) 1 -0.001043( 82) 0 5 C 4 -0.000133( 4) 3 -0.000040( 44) 2 -0.000433( 83) 0 6 C 1 0.000154( 5) 2 0.001168( 45) 3 -0.000575( 84) 0 7 C 6 0.000141( 6) 1 -0.001180( 46) 2 0.000025( 85) 0 8 Si 7 -0.000432( 7) 6 0.000179( 47) 1 0.001934( 86) 0 9 C 8 -0.000119( 8) 7 -0.001157( 48) 6 0.000860( 87) 0 10 C 8 0.000028( 9) 7 -0.000030( 49) 6 -0.000056( 88) 0 11 C 8 0.000062( 10) 7 -0.000221( 50) 6 0.000532( 89) 0 12 Si 7 0.000423( 11) 6 0.000569( 51) 1 -0.022732( 90) 0 13 C 12 -0.000062( 12) 7 -0.000220( 52) 6 -0.000189( 91) 0 14 C 12 0.000148( 13) 7 0.000689( 53) 6 0.000012( 92) 0 15 C 12 -0.000017( 14) 7 0.000153( 54) 6 -0.000134( 93) 0 16 C 3 0.000012( 15) 2 -0.000810( 55) 1 0.000049( 94) 0 17 H 1 0.000075( 16) 2 0.000060( 56) 3 -0.000355( 95) 0 18 H 2 0.000052( 17) 1 0.000063( 57) 6 0.000017( 96) 0 19 H 4 -0.000044( 18) 3 0.000055( 58) 2 -0.000030( 97) 0 20 H 5 -0.000095( 19) 4 -0.000080( 59) 3 0.000169( 98) 0 21 H 7 0.000313( 20) 6 -0.001089( 60) 1 0.001877( 99) 0 22 H 9 -0.000028( 21) 8 -0.000034( 61) 7 -0.000098( 100) 0 23 H 9 0.000161( 22) 8 -0.000288( 62) 7 -0.000108( 101) 0 24 H 9 0.000002( 23) 8 0.000049( 63) 7 -0.000002( 102) 0 25 H 10 -0.000020( 24) 8 0.000050( 64) 7 0.000000( 103) 0 26 H 10 0.000021( 25) 8 0.000054( 65) 7 -0.000004( 104) 0 27 H 10 0.000035( 26) 8 -0.000126( 66) 7 0.000002( 105) 0 28 H 11 0.000023( 27) 8 0.000064( 67) 7 -0.000020( 106) 0 29 H 11 0.000048( 28) 8 -0.000103( 68) 7 -0.000183( 107) 0 30 H 11 -0.000036( 29) 8 0.000169( 69) 7 0.000114( 108) 0 31 H 13 0.000005( 30) 12 -0.000016( 70) 7 0.000074( 109) 0 32 H 13 0.000011( 31) 12 -0.000139( 71) 7 0.000042( 110) 0 33 H 13 0.000019( 32) 12 0.000063( 72) 7 0.000075( 111) 0 34 H 14 -0.000050( 33) 12 -0.000022( 73) 7 0.000115( 112) 0 35 H 14 0.000042( 34) 12 0.000125( 74) 7 0.000149( 113) 0 36 H 14 -0.000111( 35) 12 0.000121( 75) 7 -0.000066( 114) 0 37 H 15 0.000035( 36) 12 0.000093( 76) 7 -0.000069( 115) 0 38 H 15 0.000014( 37) 12 0.000098( 77) 7 0.000017( 116) 0 39 H 15 0.000045( 38) 12 -0.000231( 78) 7 0.000056( 117) 0 40 H 16 -0.000033( 39) 3 -0.000025( 79) 2 0.000115( 118) 0 41 H 16 0.000080( 40) 3 0.000027( 80) 2 0.000013( 119) 0 42 H 16 -0.000039( 41) 3 -0.000019( 81) 2 -0.000058( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.022731637 RMS 0.002113075 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 4 out of a maximum of 130 on scan point 3 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 3 4 Trust test= 5.15D-01 RLast= 1.84D-01 DXMaxT set to 2.12D-01 Eigenvalues --- -0.00122 0.00223 0.00366 0.00415 0.00453 Eigenvalues --- 0.00501 0.00667 0.01333 0.02524 0.03628 Eigenvalues --- 0.04101 0.07361 0.07618 0.07734 0.07826 Eigenvalues --- 0.07878 0.07921 0.07968 0.08056 0.08139 Eigenvalues --- 0.08195 0.08337 0.08461 0.08759 0.09046 Eigenvalues --- 0.09949 0.10256 0.11623 0.12260 0.15693 Eigenvalues --- 0.16634 0.17034 0.17762 0.18268 0.18322 Eigenvalues --- 0.18593 0.18947 0.19482 0.19747 0.20061 Eigenvalues --- 0.20218 0.20465 0.20625 0.21727 0.21920 Eigenvalues --- 0.22515 0.23038 0.24242 0.25628 0.28193 Eigenvalues --- 0.29380 0.29874 0.30168 0.30234 0.30389 Eigenvalues --- 0.31037 0.31325 0.31638 0.31803 0.32216 Eigenvalues --- 0.32379 0.32527 0.32738 0.33032 0.33256 Eigenvalues --- 0.33630 0.33726 0.34124 0.34304 0.34701 Eigenvalues --- 0.34793 0.35142 0.35295 0.36394 0.37252 Eigenvalues --- 0.37631 0.38234 0.38297 0.38339 0.38388 Eigenvalues --- 0.38411 0.38466 0.38490 0.38515 0.38558 Eigenvalues --- 0.38595 0.38745 0.38809 0.39023 0.39146 Eigenvalues --- 0.39254 0.39293 0.39469 0.39555 0.39873 Eigenvalues --- 0.40624 0.40855 0.41085 0.41240 0.41317 Eigenvalues --- 0.41620 0.43118 0.43537 0.44487 0.44817 Eigenvalues --- 0.47002 0.47312 0.49070 0.50183 0.51822 Eigenvalues --- 0.55666 0.56739 0.61124 0.62803 0.69857 Eigenvalues --- 0.79571 1.97544 3.42442 24.156431000.00000 RFO step: Lambda=-1.25580357D-03. Quartic linear search produced a step of -0.16975. Maximum step size ( 0.212) exceeded in Quadratic search. -- Step size scaled by 0.038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57774 0.00018 0.00000 -0.00003 -0.00003 2.57771 r2 2.53844 0.00005 -0.00001 0.00005 0.00004 2.53847 r3 2.54842 -0.00018 0.00007 -0.00023 -0.00016 2.54826 r4 2.57031 -0.00013 -0.00008 0.00018 0.00011 2.57042 r5 2.65015 0.00015 -0.00007 0.00023 0.00016 2.65031 r6 2.82886 0.00014 -0.00025 0.00058 0.00033 2.82919 r7 3.65042 -0.00043 -0.00043 0.00039 -0.00003 3.65039 r8 3.56700 -0.00012 -0.00006 0.00027 0.00021 3.56721 r9 3.55299 0.00003 0.00003 -0.00025 -0.00022 3.55277 r10 3.56113 0.00006 0.00015 -0.00058 -0.00043 3.56070 r11 3.69342 0.00042 -0.00011 0.00012 0.00002 3.69344 r12 3.54820 -0.00006 -0.00002 -0.00003 -0.00004 3.54816 r13 3.56106 0.00015 0.00004 -0.00059 -0.00055 3.56051 r14 3.55543 -0.00002 -0.00018 0.00056 0.00038 3.55580 r15 2.82447 0.00001 -0.00003 0.00000 -0.00003 2.82444 r16 2.01560 0.00007 0.00002 -0.00019 -0.00017 2.01543 r17 2.01953 0.00005 0.00001 0.00001 0.00002 2.01954 r18 2.02117 -0.00004 -0.00002 -0.00001 -0.00003 2.02115 r19 2.01859 -0.00010 0.00014 -0.00038 -0.00024 2.01835 r20 2.06988 0.00031 -0.00022 0.00108 0.00085 2.07073 r21 2.05705 -0.00003 0.00001 0.00009 0.00010 2.05715 r22 2.05160 0.00016 -0.00005 -0.00020 -0.00025 2.05135 r23 2.05687 0.00000 0.00001 0.00001 0.00001 2.05689 r24 2.05724 -0.00002 -0.00001 0.00009 0.00008 2.05732 r25 2.05680 0.00002 -0.00001 0.00005 0.00004 2.05684 r26 2.04865 0.00003 0.00008 -0.00044 -0.00036 2.04829 r27 2.05690 0.00002 0.00000 -0.00006 -0.00006 2.05684 r28 2.05442 0.00005 0.00004 0.00003 0.00007 2.05450 r29 2.05588 -0.00004 0.00002 0.00005 0.00007 2.05595 r30 2.05734 0.00000 -0.00001 0.00002 0.00001 2.05735 r31 2.05175 0.00001 0.00005 -0.00001 0.00004 2.05179 r32 2.05392 0.00002 0.00000 -0.00008 -0.00009 2.05383 r33 2.05715 -0.00005 -0.00001 0.00010 0.00009 2.05724 r34 2.05669 0.00004 0.00003 -0.00006 -0.00004 2.05665 r35 2.05353 -0.00011 0.00010 -0.00038 -0.00028 2.05325 r36 2.05645 0.00003 -0.00001 -0.00008 -0.00010 2.05636 r37 2.05560 0.00001 0.00000 0.00020 0.00020 2.05580 r38 2.05401 0.00004 -0.00004 0.00021 0.00017 2.05418 r39 2.03989 -0.00003 -0.00005 -0.00032 -0.00037 2.03952 r40 2.03645 0.00008 0.00001 0.00002 0.00003 2.03648 r41 2.03943 -0.00004 0.00004 0.00030 0.00034 2.03977 a1 2.12106 0.00096 0.00010 -0.00020 -0.00010 2.12096 a2 2.08579 -0.00007 -0.00001 -0.00009 -0.00009 2.08569 a3 2.11870 -0.00004 -0.00011 0.00028 0.00017 2.11887 a4 2.10749 0.00117 -0.00006 0.00027 0.00021 2.10770 a5 2.14767 -0.00118 0.00120 -0.00277 -0.00157 2.14609 a6 2.04741 0.00018 0.00294 -0.00482 -0.00188 2.04553 a7 1.90338 -0.00116 0.00070 0.00142 0.00213 1.90551 a8 1.87908 -0.00003 -0.00068 0.00242 0.00174 1.88081 a9 1.96019 -0.00022 0.00022 -0.00324 -0.00302 1.95717 a10 1.88902 0.00057 -0.00274 0.00733 0.00460 1.89361 a11 1.93438 -0.00022 -0.00025 0.00139 0.00114 1.93553 a12 1.89098 0.00069 -0.00166 0.00545 0.00378 1.89476 a13 1.90467 0.00015 0.00013 -0.00267 -0.00254 1.90213 a14 2.11417 -0.00081 -0.00012 -0.00020 -0.00032 2.11385 a15 2.06870 0.00006 -0.00013 0.00015 0.00002 2.06871 a16 2.12276 0.00006 -0.00007 0.00016 0.00009 2.12285 a17 2.03458 0.00005 0.00003 0.00004 0.00007 2.03465 a18 2.07527 -0.00008 0.00011 -0.00047 -0.00036 2.07491 a19 1.85666 -0.00109 0.00049 -0.00231 -0.00182 1.85485 a20 1.90492 -0.00003 0.00000 -0.00144 -0.00144 1.90348 a21 1.99697 -0.00029 0.00039 0.00150 0.00189 1.99886 a22 1.93946 0.00005 -0.00034 0.00033 -0.00002 1.93944 a23 1.90491 0.00005 0.00022 -0.00107 -0.00085 1.90406 a24 1.94754 0.00005 -0.00008 -0.00101 -0.00108 1.94646 a25 1.98594 -0.00013 -0.00015 0.00203 0.00188 1.98781 a26 1.90921 0.00006 -0.00016 0.00129 0.00113 1.91034 a27 1.95812 -0.00010 -0.00017 0.00004 -0.00013 1.95798 a28 1.98302 0.00017 0.00059 -0.00228 -0.00169 1.98133 a29 1.89725 -0.00002 0.00030 -0.00106 -0.00076 1.89649 a30 1.97497 -0.00014 -0.00015 0.00003 -0.00012 1.97485 a31 1.96129 0.00006 -0.00013 0.00085 0.00073 1.96202 a32 1.90281 -0.00002 0.00045 -0.00216 -0.00171 1.90110 a33 1.96319 0.00013 -0.00026 0.00035 0.00009 1.96328 a34 1.97049 0.00012 -0.00020 0.00152 0.00132 1.97181 a35 1.91931 0.00009 0.00026 0.00115 0.00141 1.92072 a36 1.95683 0.00010 -0.00026 -0.00077 -0.00103 1.95580 a37 1.96096 -0.00023 -0.00003 -0.00032 -0.00035 1.96061 a38 1.90436 -0.00003 -0.00008 -0.00068 -0.00076 1.90360 a39 1.89928 0.00003 0.00002 -0.00001 0.00002 1.89930 a40 1.90346 -0.00002 0.00008 0.00069 0.00077 1.90423 d1 -0.00389 -0.00104 0.00035 0.00011 0.00046 -0.00342 d2 0.00745 -0.00043 -0.00039 0.00044 0.00005 0.00751 d3 -0.01655 -0.00057 0.00062 -0.00292 -0.00230 -0.01885 d4 3.11048 0.00002 0.00247 -0.01030 -0.00783 3.10265 d6 5.61049 0.00086 0.00337 -0.01114 -0.00777 5.60272 d7 3.58485 -0.00006 0.00314 -0.00899 -0.00585 3.57901 d8 1.46019 0.00053 0.00429 -0.01213 -0.00783 1.45235 d10 3.22020 -0.00019 -0.00342 0.00297 -0.00045 3.21975 d11 1.13902 0.00001 -0.00343 0.00285 -0.00057 1.13844 d12 5.34694 -0.00013 -0.00300 0.00133 -0.00166 5.34527 d13 3.15319 0.00005 -0.00120 -0.01026 -0.01146 3.14173 d14 3.14453 -0.00036 -0.00026 0.00125 0.00099 3.14551 d15 3.13339 0.00002 0.00035 -0.00141 -0.00106 3.13232 d16 3.15711 -0.00003 -0.00036 0.00114 0.00078 3.15789 d17 3.15780 0.00017 -0.00068 0.00350 0.00281 3.16062 d18 3.69285 0.00188 0.00514 -0.00529 -0.00015 3.69269 d19 3.31459 -0.00010 -0.00184 0.00257 0.00073 3.31531 d20 1.22229 -0.00011 -0.00217 0.00300 0.00083 1.22312 d21 5.37034 0.00000 -0.00205 0.00134 -0.00070 5.36963 d22 2.98881 0.00000 0.00365 0.01589 0.01955 3.00835 d23 0.92975 0.00000 0.00350 0.01744 0.02094 0.95070 d24 5.07722 0.00000 0.00365 0.01653 0.02018 5.09740 d25 3.12229 -0.00002 0.00044 0.00319 0.00363 3.12592 d26 1.05222 -0.00018 0.00073 0.00200 0.00273 1.05495 d27 5.20408 0.00011 0.00074 0.00266 0.00341 5.20748 d28 3.18310 0.00007 0.00141 0.00148 0.00289 3.18599 d29 1.10875 0.00004 0.00131 0.00211 0.00342 1.11217 d30 5.25020 0.00008 0.00153 0.00110 0.00263 5.25283 d31 2.97657 0.00011 0.00171 0.00894 0.01064 2.98721 d32 0.91149 0.00015 0.00156 0.01010 0.01167 0.92316 d33 5.04630 -0.00007 0.00202 0.00794 0.00995 5.05625 d34 3.15822 -0.00007 -0.00009 0.01433 0.01423 3.17246 d35 1.08121 0.00002 -0.00017 0.01356 0.01339 1.09460 d36 5.23991 0.00006 0.00016 0.01453 0.01469 5.25460 d37 2.01116 0.00011 0.01518 0.11821 0.13339 2.14455 d38 6.20591 0.00001 0.01556 0.12137 0.13693 6.34285 d39 4.12151 -0.00006 0.01511 0.11811 0.13322 4.25473 d5 5.70682 0.00193 0.00853 -0.01354 -0.00501 5.70181 d9 1.83260 -0.02273 0.00000 0.00000 0.00000 1.83260 Item Value Threshold Converged? Maximum Force 0.001934 0.002500 YES RMS Force 0.000400 0.001667 YES Maximum Displacement 0.136934 0.010000 NO RMS Displacement 0.021798 0.006667 NO Predicted change in Energy=-1.674419D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.364066( 1) 3 3 N 2 1.343303( 2) 1 121.522( 42) 4 4 C 3 1.348479( 3) 2 119.501( 43) 1 -0.196( 82) 0 5 5 C 4 1.360206( 4) 3 121.402( 44) 2 0.430( 83) 0 6 6 C 1 1.402486( 5) 2 120.762( 45) 3 -1.080( 84) 0 7 7 C 6 1.497141( 6) 1 122.962( 46) 2 177.769( 85) 0 8 8 Si 7 1.931702( 7) 6 117.200( 47) 1 326.690( 86) 0 9 9 C 8 1.887685( 8) 7 109.178( 48) 6 321.012( 87) 0 10 10 C 8 1.880044( 9) 7 107.763( 49) 6 205.062( 88) 0 11 11 C 8 1.884243( 10) 7 112.138( 50) 6 83.214( 89) 0 12 12 Si 7 1.954485( 11) 6 108.496( 51) 1 105.000( 90) 0 13 13 C 12 1.877605( 12) 7 110.897( 52) 6 184.478( 91) 0 14 14 C 12 1.884138( 13) 7 108.562( 53) 6 65.228( 92) 0 15 15 C 12 1.881651( 14) 7 108.984( 54) 6 306.262( 93) 0 16 16 C 3 1.494631( 15) 2 121.115( 55) 1 180.008( 94) 0 17 17 H 1 1.066518( 16) 2 118.529( 56) 3 180.225( 95) 0 18 18 H 2 1.068696( 17) 1 121.631( 57) 6 179.469( 96) 0 19 19 H 4 1.069544( 18) 3 116.577( 58) 2 180.934( 97) 0 20 20 H 5 1.068065( 19) 4 118.884( 59) 3 181.090( 98) 0 21 21 H 7 1.095781( 20) 6 106.275( 60) 1 211.576( 99) 0 22 22 H 9 1.088597( 21) 8 109.061( 61) 7 189.953(100) 0 23 23 H 9 1.085528( 22) 8 114.526( 62) 7 70.080(101) 0 24 24 H 9 1.088457( 23) 8 111.122( 63) 7 307.657(102) 0 25 25 H 10 1.088689( 24) 8 109.095( 64) 7 172.366(103) 0 26 26 H 10 1.088435( 25) 8 111.524( 65) 7 54.471(104) 0 27 27 H 10 1.083907( 26) 8 113.893( 66) 7 292.059(105) 0 28 28 H 11 1.088431( 27) 8 109.454( 67) 7 179.102(106) 0 29 29 H 11 1.087192( 28) 8 112.184( 68) 7 60.444(107) 0 30 30 H 11 1.087963( 29) 8 113.522( 69) 7 298.367(108) 0 31 31 H 13 1.088701( 30) 12 108.661( 70) 7 182.544(109) 0 32 32 H 13 1.085761( 31) 12 113.151( 71) 7 63.723(110) 0 33 33 H 13 1.086840( 32) 12 112.415( 72) 7 300.965(111) 0 34 34 H 14 1.088645( 33) 12 108.925( 73) 7 171.154(112) 0 35 35 H 14 1.088333( 34) 12 112.488( 74) 7 52.893(113) 0 36 36 H 14 1.086533( 35) 12 112.976( 75) 7 289.702(114) 0 37 37 H 15 1.088176( 36) 12 110.049( 76) 7 181.768(115) 0 38 38 H 15 1.087884( 37) 12 112.059( 77) 7 62.716(116) 0 39 39 H 15 1.087025( 38) 12 112.335( 78) 7 301.066(117) 0 40 40 H 16 1.079265( 39) 3 109.068( 79) 2 122.874(118) 0 41 41 H 16 1.077659( 40) 3 108.822( 80) 2 363.418(119) 0 42 42 H 16 1.079399( 41) 3 109.104( 81) 2 243.778(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.364066 3 7 0 1.145085 0.000000 2.066379 4 6 0 2.324755 -0.004018 1.413113 5 6 0 2.382349 0.000626 0.054135 6 6 0 1.204940 0.022716 -0.717335 7 6 0 1.263811 -0.025086 -2.212554 8 14 0 -0.098543 -1.053015 -3.117447 9 6 0 -0.448041 -2.623811 -2.130632 10 6 0 0.596933 -1.589217 -4.779784 11 6 0 -1.689621 -0.071455 -3.352782 12 14 0 1.697823 1.762334 -2.873441 13 6 0 1.655691 1.811074 -4.749941 14 6 0 3.435957 2.208467 -2.299129 15 6 0 0.470201 2.994904 -2.156278 16 6 0 1.134464 -0.000170 3.560973 17 1 0 -0.937013 0.003675 -0.509366 18 1 0 -0.909897 -0.008716 1.924534 19 1 0 3.206672 -0.019421 2.018018 20 1 0 3.338276 -0.020617 -0.421801 21 1 0 2.191998 -0.549103 -2.466740 22 1 0 -1.079548 -3.283065 -2.723614 23 1 0 -0.958548 -2.458891 -1.186939 24 1 0 0.471063 -3.167816 -1.920761 25 1 0 -0.098936 -2.281756 -5.250318 26 1 0 1.541650 -2.117604 -4.665737 27 1 0 0.754144 -0.771912 -5.474156 28 1 0 -2.419131 -0.684261 -3.879056 29 1 0 -1.535218 0.823600 -3.950296 30 1 0 -2.152451 0.236084 -2.417436 31 1 0 1.945998 2.807378 -5.079137 32 1 0 0.669909 1.613797 -5.160053 33 1 0 2.353861 1.109252 -5.198523 34 1 0 3.744764 3.129386 -2.790751 35 1 0 4.169345 1.448864 -2.562976 36 1 0 3.496212 2.387510 -1.229145 37 1 0 0.677057 3.992647 -2.538179 38 1 0 0.531568 3.048546 -1.071451 39 1 0 -0.556804 2.756775 -2.421186 40 1 0 1.685677 -0.856875 3.917390 41 1 0 0.113806 -0.061099 3.901404 42 1 0 1.582540 0.914808 3.917548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364066 0.000000 3 N 2.362444 1.343303 0.000000 4 C 2.720550 2.325276 1.348479 0.000000 5 C 2.382964 2.718733 2.362192 1.360206 0.000000 6 C 1.402486 2.405126 2.784451 2.406971 1.407816 7 C 2.548184 3.793423 4.280654 3.777765 2.527779 8 Si 3.291964 4.604619 5.433922 5.243924 4.162201 9 C 3.409504 4.392953 5.199744 5.206711 4.435311 10 C 5.072305 6.374076 7.049542 6.621948 5.392781 11 C 3.755139 5.010846 6.116205 6.231654 5.309728 12 Si 3.774267 4.893352 5.273819 4.678417 3.484665 13 C 5.346329 6.588049 7.071275 6.459523 5.185065 14 C 4.687122 5.486540 5.402137 4.462129 3.394481 15 C 3.720225 4.645790 5.220704 5.017316 4.184249 16 C 3.737317 2.472530 1.494631 2.455629 3.722248 17 H 1.066518 2.094697 3.312040 3.786174 3.366854 18 H 2.128807 1.068696 2.059890 3.274836 3.786471 19 H 3.788868 3.272732 2.062245 1.069544 2.129965 20 H 3.364882 3.786005 3.316860 2.096285 1.068065 21 H 3.345321 4.447634 4.684732 3.920203 2.587130 22 H 4.400228 5.352856 6.218644 6.281236 5.521163 23 H 2.893749 3.670502 4.588627 4.854560 4.330252 24 H 3.734472 4.587706 5.136794 4.955856 4.194312 25 H 5.725559 6.997590 7.764538 7.447393 6.285161 26 H 5.350704 6.574150 7.068444 6.483279 5.241265 27 H 5.579513 6.922851 7.590017 7.105698 5.814625 28 H 4.622498 5.814701 6.965634 7.139625 6.244459 29 H 4.317413 5.592643 6.637976 6.659617 5.662162 30 H 3.245424 4.357584 5.570824 5.897129 5.169962 31 H 6.120940 7.292678 7.718888 7.084964 5.866749 32 H 5.447868 6.754055 7.419667 6.968669 5.720361 33 H 5.813411 7.059652 7.447845 6.704770 5.368452 34 H 5.621797 6.409276 6.335859 5.432045 4.442825 35 H 5.104066 5.907986 5.716317 4.617646 3.484252 36 H 4.408458 4.964721 4.699839 3.751432 2.929969 37 H 4.779329 5.623802 6.112466 5.856701 5.056119 38 H 3.274784 3.938013 4.417694 4.325128 3.739272 39 H 3.711062 4.715716 5.534842 5.534186 4.728868 40 H 4.349907 3.177295 2.110146 2.721616 4.018134 41 H 3.903542 2.540624 2.105846 3.329137 4.466719 42 H 4.323018 3.140314 2.110702 2.768993 4.049862 6 7 8 9 10 6 C 0.000000 7 C 1.497141 0.000000 8 Si 2.935439 1.931702 0.000000 9 C 3.425472 3.112960 1.887685 0.000000 10 C 4.412651 3.079269 1.880044 3.029912 0.000000 11 C 3.915728 3.166232 1.884243 3.090258 3.093261 12 Si 2.813894 1.954485 3.348531 4.939106 4.009862 13 C 4.434333 3.156483 3.734350 5.563692 3.561437 14 C 3.501002 3.116805 4.878483 6.201995 5.351271 15 C 3.382943 3.123032 4.199162 5.693311 5.283277 16 C 4.278950 5.775029 6.872415 6.463914 8.507775 17 H 2.152110 2.783039 2.936276 3.125905 4.809030 18 H 3.384227 4.673411 5.212526 4.847308 7.050985 19 H 3.389818 4.655372 6.194010 6.111552 7.448833 20 H 2.154145 2.740479 4.488215 4.902338 5.382145 21 H 2.088463 1.095781 2.433912 3.374491 2.996038 22 H 4.491350 4.045607 2.467914 1.088597 3.147625 23 H 3.325595 3.451691 2.538298 1.085528 4.010535 24 H 3.488023 3.254281 2.495775 1.088457 3.268308 25 H 5.249629 4.022144 2.461492 3.157739 1.088689 26 H 4.503800 3.236345 2.494150 3.262188 1.088435 27 H 4.843758 3.384606 2.521938 4.006737 1.083907 28 H 4.861089 4.095827 2.470052 3.271703 3.275195 29 H 4.312994 3.402143 2.505864 4.046946 3.325026 30 H 3.769342 3.432350 2.523951 3.341597 4.058512 31 H 5.227698 4.087240 4.788633 6.627437 4.608647 32 H 4.749267 3.424384 3.445960 5.327713 3.226333 33 H 4.752013 3.375047 3.875637 5.585551 3.247133 34 H 4.516764 4.054644 5.689483 7.149451 6.010849 35 H 3.772000 3.276805 4.978122 6.172022 5.187128 36 H 3.332286 3.430938 5.322139 6.440742 6.068544 37 H 4.399373 4.073388 5.137685 6.723798 6.015680 38 H 3.120013 3.359392 4.626656 5.852960 5.938422 39 H 3.671775 3.331203 3.899907 5.389523 5.077572 40 H 4.741885 6.200489 7.260224 6.652322 8.795597 41 H 4.746615 6.221278 7.091775 6.577889 8.827887 42 H 4.735034 6.209923 7.495967 7.295585 9.104128 11 12 13 14 15 11 C 0.000000 12 Si 3.881665 0.000000 13 C 4.084982 1.877605 0.000000 14 C 5.707869 1.884138 3.055118 0.000000 15 C 3.936878 1.881651 3.087706 3.071579 0.000000 16 C 7.468637 6.695183 8.521946 6.672011 6.488348 17 H 2.942291 3.952733 5.288788 5.214137 3.693241 18 H 5.334975 5.740852 7.378515 6.453035 5.251612 19 H 7.267866 5.420116 7.180635 4.863519 5.830881 20 H 5.820050 3.446816 4.991891 2.915941 4.508618 21 H 4.010011 2.398407 3.327321 3.029804 3.952336 22 H 3.329036 5.761275 6.126808 7.122281 6.491262 23 H 3.305328 5.264916 6.145065 6.506371 5.720561 24 H 4.038154 5.169035 5.847816 6.151274 6.167219 25 H 3.319089 5.023201 4.481109 6.431724 6.143300 26 H 4.043722 4.276755 3.931234 5.282435 5.795095 27 H 3.311021 3.751886 2.830033 5.114252 5.027708 28 H 1.088431 4.893506 4.856883 6.719085 4.985225 29 H 1.087192 3.534599 3.434594 5.418190 3.457567 30 H 1.087963 4.166772 4.735305 5.927444 3.815442 31 H 4.948303 2.453324 1.088701 3.210470 3.279672 32 H 3.416677 2.511427 1.085761 4.023623 3.312100 33 H 4.598976 2.502580 1.086840 3.284158 4.044641 34 H 6.331967 2.462851 3.152871 1.088645 3.338174 35 H 6.104313 2.510592 3.351487 1.088333 4.029802 36 H 6.119576 2.515703 4.014449 1.086533 3.222615 37 H 4.773014 2.475613 3.257127 3.294233 1.088176 38 H 4.457864 2.502331 4.040579 3.263189 1.087884 39 H 3.185911 2.505353 3.348520 4.032081 1.087025 40 H 8.053876 7.278448 9.068709 7.148770 7.294041 41 H 7.475003 7.192535 8.984888 7.391497 6.794239 42 H 8.033520 6.844642 8.714012 6.614815 6.515785 16 17 18 19 20 16 C 0.000000 17 H 4.567131 0.000000 18 H 2.618667 2.434082 0.000000 19 H 2.583626 4.853692 4.117644 0.000000 20 H 4.551889 4.276255 4.853082 2.443367 0.000000 21 H 6.144349 3.731969 5.403430 4.628518 2.403128 22 H 7.428006 3.965585 5.688182 7.176777 5.954752 23 H 5.741836 2.554173 3.960680 5.794119 4.999331 24 H 6.365806 3.746074 5.164615 5.736717 4.513608 25 H 9.185083 5.329371 7.569865 8.299030 6.343638 26 H 8.504591 5.283845 7.340923 7.200503 5.063221 27 H 9.076000 5.301952 7.621818 7.919205 5.724375 28 H 8.273455 3.744963 6.034551 8.177234 6.748391 29 H 8.014048 3.587496 5.966356 7.669223 6.075683 30 H 6.826492 2.274211 4.522894 6.961231 5.847781 31 H 9.120987 6.087308 8.070807 7.742720 5.623768 32 H 8.881272 5.177218 7.437722 7.786352 5.678250 33 H 8.913277 5.834411 7.914538 7.353888 5.006271 34 H 7.546667 6.074029 7.331266 5.773110 3.962281 35 H 6.986626 5.690411 6.932602 4.905926 2.726660 36 H 5.850136 5.084707 5.924642 4.052311 2.544764 37 H 7.304208 4.757437 6.200414 6.576821 5.259984 38 H 5.578307 3.426939 4.516703 5.110130 4.209444 39 H 6.800541 3.373303 5.163128 6.448066 5.184891 40 H 1.079265 5.216821 3.380511 2.573396 4.717944 41 H 1.077659 4.534679 2.226820 3.621422 5.393418 42 H 1.079399 5.174541 3.322234 2.668108 4.773634 21 22 23 24 25 21 H 0.000000 22 H 4.271246 0.000000 23 H 3.900144 1.747934 0.000000 24 H 3.180782 1.749928 1.756376 0.000000 25 H 3.999846 2.889369 4.157085 3.492270 0.000000 26 H 2.778261 3.464220 4.297615 3.127938 1.749343 27 H 3.340902 4.151361 4.915226 4.295010 1.748565 28 H 4.824461 3.143774 3.539790 4.284413 3.132995 29 H 4.239976 4.310113 4.329369 4.906687 3.660081 30 H 4.415109 3.691784 3.194122 4.326204 4.310645 31 H 4.260411 7.196937 7.163740 6.917638 5.487288 32 H 3.774762 5.742481 5.918132 5.778960 3.971725 33 H 3.199841 6.099666 6.308447 5.708062 4.185431 34 H 4.005914 8.024837 7.478114 7.150438 7.078414 35 H 2.812656 7.068792 6.592367 5.950081 6.273559 36 H 3.443300 7.438174 6.582877 6.363294 7.134211 37 H 4.788282 7.487057 6.791420 7.189984 6.879388 38 H 4.200826 6.739038 5.706632 6.274404 6.802395 39 H 4.299630 6.069957 5.374749 6.033880 5.796587 40 H 6.411568 7.591824 5.967626 6.395290 9.447856 41 H 6.716420 7.462977 5.726307 6.608852 9.419692 42 H 6.578267 8.295413 6.625312 7.210343 9.853686 26 27 28 29 30 26 H 0.000000 27 H 1.756301 0.000000 28 H 4.284989 3.552704 0.000000 29 H 4.316208 3.179463 1.749292 0.000000 30 H 4.923523 4.336807 1.747709 1.753800 0.000000 31 H 4.958815 3.793134 5.717175 4.162754 5.522091 32 H 3.863629 2.407771 4.057609 2.636381 4.169623 33 H 3.369889 2.484722 5.266796 4.094460 5.366910 34 H 5.991676 5.600410 7.329524 5.877023 6.579339 35 H 4.903680 5.007036 7.049135 5.904036 6.438720 36 H 5.993875 5.959950 7.172803 5.930074 6.160200 37 H 6.527571 5.597046 5.766957 4.114741 4.704514 38 H 6.374030 5.833460 5.524773 4.184464 4.114071 39 H 5.762038 4.846735 4.175449 2.651912 2.983284 40 H 8.676419 9.438014 8.812708 8.665948 7.487042 41 H 8.925461 9.424247 8.206075 8.071628 6.719522 42 H 9.103294 9.577858 8.908278 8.463551 7.385312 31 32 33 34 35 31 H 0.000000 32 H 1.749167 0.000000 33 H 1.750496 1.758335 0.000000 34 H 2.928474 4.167174 3.436993 0.000000 35 H 3.622140 4.360971 3.218296 1.748229 0.000000 36 H 4.171558 4.902924 4.323757 1.746646 1.764446 37 H 3.077587 3.540226 4.266505 3.196848 4.320592 38 H 4.256797 4.335241 4.910635 3.645155 4.244649 39 H 3.651203 3.211326 4.347402 4.333464 4.905835 40 H 9.717614 9.462346 9.349439 8.070271 7.313015 41 H 9.603917 9.231714 9.444377 8.255180 7.779177 42 H 9.200775 9.150099 9.150710 7.387885 6.998140 36 37 38 39 40 36 H 0.000000 37 H 3.498239 0.000000 38 H 3.041538 1.750366 0.000000 39 H 4.240786 1.750280 1.758257 0.000000 40 H 6.347511 8.136925 6.439940 7.633134 0.000000 41 H 6.615051 7.630095 5.879942 6.954515 1.761901 42 H 5.685019 7.208980 5.526979 6.938961 1.774683 41 42 41 H 0.000000 42 H 1.763472 0.000000 Interatomic angles: C1-C2-N3=121.522 C2-N3-C4=119.5015 N3-C4-C5=121.4021 C2-C1-C6=120.7621 C1-C6-C7=122.9621 C6-C7-Si8=117.2002 C7-Si8-C9=109.1775 C7-Si8-C10=107.7626 C9-Si8-C10=107.0611 C7-Si8-C11=112.1376 C9-Si8-C11=110.0251 C10-Si8-C11=110.5185 C6-C7-Si12=108.4959 Si8-C7-Si12=119.0034 C7-Si12-C13=110.8974 C7-Si12-C14=108.5617 C13-Si12-C14=108.6139 C7-Si12-C15=108.9839 C13-Si12-C15=110.4425 C14-Si12-C15=109.304 C2-N3-C16=121.1148 C4-N3-C16=119.3834 C2-C1-H17=118.5286 C6-C1-H17=120.6963 C1-C2-H18=121.6306 N3-C2-H18=116.8453 N3-C4-H19=116.577 C5-C4-H19=122.0189 C4-C5-H20=118.8836 C6-C7-H21=106.2749 Si8-C7-H21=103.5479 Si12-C7-H21= 99.8345 Si8-C9-H22=109.0614 Si8-C9-H23=114.5262 H22-C9-H23=107.0219 Si8-C9-H24=111.1217 H22-C9-H24=106.9901 H23-C9-H24=107.7836 Si8-C10-H25=109.0947 Si8-C10-H26=111.5238 H25-C10-H26=106.9334 Si8-C10-H27=113.8933 H25-C10-H27=107.1869 H26-C10-H27=107.8958 Si8-C11-H28=109.4543 Si8-C11-H29=112.1842 H28-C11-H29=107.0356 Si8-C11-H30=113.5219 H28-C11-H30=106.8408 H29-C11-H30=107.4695 Si12-C13-H31=108.661 Si12-C13-H32=113.1508 H31-C13-H32=107.1073 Si12-C13-H33=112.4155 H31-C13-H33=107.1482 H32-C13-H33=108.0596 Si12-C14-H34=108.9251 Si12-C14-H35=112.4877 H34-C14-H35=106.8453 Si12-C14-H36=112.9763 H34-C14-H36=106.8332 H35-C14-H36=108.4442 Si12-C15-H37=110.0492 Si12-C15-H38=112.059 H37-C15-H38=107.0997 Si12-C15-H39=112.3345 H37-C15-H39=107.1533 H38-C15-H39=107.8853 N3-C16-H40=109.0682 N3-C16-H41=108.8219 H40-C16-H41=109.5429 N3-C16-H42=109.1045 H40-C16-H42=110.5954 H41-C16-H42=109.6777 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.439579 -0.784246 0.734248 2 6 0 2.795724 -0.823909 0.875575 3 7 0 3.608933 -0.160709 0.036933 4 6 0 3.078061 0.559334 -0.972081 5 6 0 1.732578 0.636956 -1.155951 6 6 0 0.846513 -0.025821 -0.285571 7 6 0 -0.632262 0.014478 -0.515855 8 14 0 -1.628898 -1.596642 -0.138387 9 6 0 -0.622098 -3.093312 -0.694884 10 6 0 -3.190995 -1.562982 -1.183988 11 6 0 -2.060617 -1.752754 1.689075 12 14 0 -1.314926 1.725796 0.136350 13 6 0 -3.186646 1.794282 0.004537 14 6 0 -0.586698 3.104440 -0.921480 15 6 0 -0.772901 1.960211 1.922930 16 6 0 5.093787 -0.210645 0.200136 17 1 0 0.838947 -1.325890 1.429463 18 1 0 3.261915 -1.390407 1.652658 19 1 0 3.768601 1.055904 -1.620539 20 1 0 1.356209 1.204458 -1.978783 21 1 0 -0.771491 0.155893 -1.593516 22 1 0 -1.249524 -3.981613 -0.646903 23 1 0 0.258472 -3.293309 -0.092415 24 1 0 -0.300103 -2.986840 -1.729158 25 1 0 -3.701857 -2.519953 -1.091947 26 1 0 -2.962300 -1.425911 -2.239261 27 1 0 -3.897188 -0.793694 -0.893572 28 1 0 -2.633361 -2.664266 1.849676 29 1 0 -2.673806 -0.925626 2.038137 30 1 0 -1.189078 -1.809707 2.337798 31 1 0 -3.523349 2.775916 0.333619 32 1 0 -3.685719 1.059531 0.628992 33 1 0 -3.535355 1.661479 -1.016241 34 1 0 -1.080109 4.041406 -0.668914 35 1 0 -0.745972 2.940968 -1.985612 36 1 0 0.476191 3.252842 -0.751789 37 1 0 -1.170438 2.894710 2.313831 38 1 0 0.309711 2.008309 2.018477 39 1 0 -1.130171 1.163876 2.570873 40 1 0 5.536644 -0.578762 -0.712652 41 1 0 5.332120 -0.878730 1.011437 42 1 0 5.457862 0.780037 0.426189 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5559312 0.3067277 0.2392546 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1424.8523377150 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.67592425 A.U. after 10 cycles Convg = 0.7120D-08 -V/T = 2.0050 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000277755 0.009298904 -0.000189553 2 6 -0.000058015 -0.000071016 -0.000037300 3 7 0.000387263 0.000054514 -0.000010547 4 6 -0.000032191 0.000059676 0.000054900 5 6 -0.000079178 0.000329801 -0.000053369 6 6 -0.001350175 -0.013795520 0.000403191 7 6 0.008482366 0.002838098 -0.000302168 8 14 0.000001817 0.000364633 -0.000217300 9 6 0.000224087 0.000136685 0.000100720 10 6 -0.000067870 -0.000072051 -0.000042998 11 6 -0.000115105 -0.000155044 -0.000170150 12 14 -0.006744035 0.001831427 -0.000342945 13 6 0.000040331 -0.000064639 0.000009339 14 6 -0.000009266 -0.000106852 0.000158731 15 6 0.000072689 0.000051012 -0.000024485 16 6 -0.000213827 -0.000029495 0.000016937 17 1 -0.000093440 -0.000439079 -0.000035907 18 1 -0.000019495 -0.000000416 0.000041815 19 1 -0.000017352 0.000000941 -0.000029913 20 1 0.000090999 0.000050283 -0.000089938 21 1 -0.000220364 -0.000934777 0.000437526 22 1 -0.000025731 0.000056333 0.000024160 23 1 -0.000041292 0.000355462 0.000269738 24 1 0.000003287 0.000005752 0.000020507 25 1 0.000047127 -0.000018574 0.000011006 26 1 0.000039164 0.000018061 -0.000018627 27 1 -0.000052553 0.000034759 0.000012000 28 1 -0.000035495 0.000020870 -0.000020603 29 1 0.000057265 0.000087884 0.000076812 30 1 -0.000106055 0.000131302 -0.000256865 31 1 0.000020124 0.000005936 0.000021379 32 1 -0.000038177 0.000020661 0.000037166 33 1 -0.000014134 -0.000020597 -0.000023784 34 1 -0.000017831 -0.000026097 0.000064362 35 1 0.000084127 0.000016048 0.000021176 36 1 0.000045515 -0.000081127 0.000077871 37 1 0.000050927 0.000060021 0.000080012 38 1 -0.000038414 0.000069232 -0.000019665 39 1 0.000040167 -0.000089994 -0.000046607 40 1 0.000015194 0.000035162 -0.000016816 41 1 -0.000053491 0.000005623 0.000027477 42 1 0.000018790 -0.000033799 -0.000017284 ------------------------------------------------------------------- Cartesian Forces: Max 0.013795520 RMS 0.001804749 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000114( 1) 3 N 2 0.000037( 2) 1 -0.000232( 42) 4 C 3 0.000023( 3) 2 -0.000406( 43) 1 0.001922( 82) 0 5 C 4 0.000145( 4) 3 -0.000072( 44) 2 0.000830( 83) 0 6 C 1 -0.000038( 5) 2 -0.000418( 45) 3 0.002904( 84) 0 7 C 6 -0.000015( 6) 1 0.000299( 46) 2 0.001877( 85) 0 8 Si 7 -0.000365( 7) 6 -0.000281( 47) 1 0.002813( 86) 0 9 C 8 -0.000274( 8) 7 -0.002204( 48) 6 0.001706( 87) 0 10 C 8 0.000032( 9) 7 0.000141( 49) 6 -0.000181( 88) 0 11 C 8 0.000259( 10) 7 0.000687( 50) 6 0.001380( 89) 0 12 Si 7 0.000073( 11) 6 -0.001972( 51) 1 -0.022344( 90) 0 13 C 12 -0.000046( 12) 7 -0.000158( 52) 6 0.000096( 91) 0 14 C 12 0.000146( 13) 7 -0.001167( 53) 6 -0.000506( 92) 0 15 C 12 -0.000027( 14) 7 0.000379( 54) 6 -0.000003( 93) 0 16 C 3 0.000012( 15) 2 -0.000585( 55) 1 0.000037( 94) 0 17 H 1 0.000098( 16) 2 -0.000025( 56) 3 -0.000778( 95) 0 18 H 2 0.000039( 17) 1 0.000051( 57) 6 0.000000( 96) 0 19 H 4 -0.000031( 18) 3 0.000030( 58) 2 -0.000001( 97) 0 20 H 5 0.000121( 19) 4 0.000082( 59) 3 -0.000092( 98) 0 21 H 7 0.000159( 20) 6 -0.000993( 60) 1 0.001842( 99) 0 22 H 9 -0.000032( 21) 8 -0.000041( 61) 7 -0.000106( 100) 0 23 H 9 0.000308( 22) 8 -0.000620( 62) 7 -0.000226( 101) 0 24 H 9 0.000004( 23) 8 0.000009( 63) 7 0.000040( 102) 0 25 H 10 -0.000023( 24) 8 0.000045( 64) 7 -0.000080( 103) 0 26 H 10 0.000023( 25) 8 0.000038( 65) 7 -0.000070( 104) 0 27 H 10 0.000011( 26) 8 -0.000099( 66) 7 -0.000076( 105) 0 28 H 11 0.000022( 27) 8 0.000079( 67) 7 -0.000025( 106) 0 29 H 11 0.000038( 28) 8 -0.000059( 68) 7 -0.000230( 107) 0 30 H 11 -0.000139( 29) 8 0.000550( 69) 7 0.000114( 108) 0 31 H 13 0.000004( 30) 12 -0.000050( 70) 7 0.000033( 109) 0 32 H 13 0.000017( 31) 12 -0.000095( 71) 7 0.000055( 110) 0 33 H 13 0.000014( 32) 12 0.000040( 72) 7 0.000047( 111) 0 34 H 14 -0.000056( 33) 12 0.000033( 73) 7 0.000081( 112) 0 35 H 14 0.000040( 34) 12 0.000161( 74) 7 0.000006( 113) 0 36 H 14 0.000066( 35) 12 0.000046( 75) 7 0.000188( 114) 0 37 H 15 0.000037( 36) 12 0.000053( 76) 7 -0.000199( 115) 0 38 H 15 -0.000018( 37) 12 0.000155( 77) 7 0.000048( 116) 0 39 H 15 -0.000007( 38) 12 -0.000223( 78) 7 0.000017( 117) 0 40 H 16 -0.000026( 39) 3 -0.000018( 79) 2 0.000061( 118) 0 41 H 16 0.000059( 40) 3 0.000019( 80) 2 -0.000017( 119) 0 42 H 16 -0.000027( 41) 3 -0.000019( 81) 2 -0.000061( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.022343741 RMS 0.002134808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 5 out of a maximum of 130 on scan point 3 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 3 5 4 Trust test=-2.67D+00 RLast= 2.39D-01 DXMaxT set to 1.06D-01 Eigenvalues --- 0.00130 0.00221 0.00365 0.00406 0.00451 Eigenvalues --- 0.00499 0.00668 0.01316 0.02526 0.03629 Eigenvalues --- 0.04102 0.07410 0.07618 0.07734 0.07826 Eigenvalues --- 0.07878 0.07921 0.07967 0.08056 0.08139 Eigenvalues --- 0.08200 0.08340 0.08475 0.08754 0.09050 Eigenvalues --- 0.10130 0.10253 0.11734 0.12284 0.15697 Eigenvalues --- 0.16636 0.17068 0.17763 0.18266 0.18322 Eigenvalues --- 0.18596 0.18956 0.19482 0.19746 0.20065 Eigenvalues --- 0.20222 0.20465 0.20620 0.21735 0.21944 Eigenvalues --- 0.22550 0.23041 0.24242 0.25644 0.28194 Eigenvalues --- 0.29409 0.29872 0.30167 0.30237 0.30416 Eigenvalues --- 0.31036 0.31325 0.31638 0.31803 0.32218 Eigenvalues --- 0.32380 0.32528 0.32738 0.33038 0.33261 Eigenvalues --- 0.33632 0.33726 0.34125 0.34306 0.34708 Eigenvalues --- 0.34793 0.35142 0.35296 0.36394 0.37254 Eigenvalues --- 0.37631 0.38234 0.38297 0.38339 0.38389 Eigenvalues --- 0.38411 0.38466 0.38491 0.38515 0.38558 Eigenvalues --- 0.38595 0.38746 0.38810 0.39023 0.39148 Eigenvalues --- 0.39257 0.39293 0.39473 0.39560 0.39880 Eigenvalues --- 0.40624 0.40856 0.41085 0.41240 0.41317 Eigenvalues --- 0.41620 0.43118 0.43538 0.44494 0.44852 Eigenvalues --- 0.47013 0.47312 0.49071 0.50203 0.51822 Eigenvalues --- 0.55685 0.56747 0.61125 0.62804 0.69864 Eigenvalues --- 0.79572 1.97624 3.42446 24.156441000.00000 RFO step: Lambda=-3.02730550D-04. Skip linear search -- no minimum in search direction. Maximum step size ( 0.106) exceeded in Quadratic search. -- Step size scaled by 0.560 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57771 -0.00011 0.00000 -0.00021 -0.00021 2.57750 r2 2.53847 0.00004 0.00000 0.00027 0.00027 2.53874 r3 2.54826 0.00002 0.00000 -0.00013 -0.00013 2.54813 r4 2.57042 0.00014 0.00000 0.00014 0.00014 2.57055 r5 2.65031 -0.00004 0.00000 0.00007 0.00007 2.65039 r6 2.82919 -0.00002 0.00000 -0.00002 -0.00002 2.82917 r7 3.65039 -0.00036 0.00000 0.00011 0.00011 3.65050 r8 3.56721 -0.00027 0.00000 -0.00030 -0.00030 3.56691 r9 3.55277 0.00003 0.00000 0.00020 0.00020 3.55296 r10 3.56070 0.00026 0.00000 0.00063 0.00063 3.56133 r11 3.69344 0.00007 0.00000 0.00043 0.00043 3.69387 r12 3.54816 -0.00005 0.00000 0.00006 0.00006 3.54821 r13 3.56051 0.00015 0.00000 0.00074 0.00074 3.56125 r14 3.55580 -0.00003 0.00000 -0.00048 -0.00048 3.55532 r15 2.82444 0.00001 0.00000 0.00005 0.00005 2.82449 r16 2.01543 0.00010 0.00000 0.00034 0.00034 2.01576 r17 2.01954 0.00004 0.00000 0.00003 0.00003 2.01958 r18 2.02115 -0.00003 0.00000 -0.00003 -0.00003 2.02111 r19 2.01835 0.00012 0.00000 0.00021 0.00021 2.01857 r20 2.07073 0.00016 0.00000 -0.00048 -0.00048 2.07024 r21 2.05715 -0.00003 0.00000 -0.00016 -0.00016 2.05699 r22 2.05135 0.00031 0.00000 0.00040 0.00040 2.05175 r23 2.05689 0.00000 0.00000 -0.00006 -0.00006 2.05683 r24 2.05732 -0.00002 0.00000 -0.00014 -0.00014 2.05719 r25 2.05684 0.00002 0.00000 -0.00006 -0.00006 2.05678 r26 2.04829 0.00001 0.00000 0.00055 0.00055 2.04884 r27 2.05684 0.00002 0.00000 0.00007 0.00007 2.05690 r28 2.05450 0.00004 0.00000 -0.00011 -0.00011 2.05439 r29 2.05595 -0.00014 0.00000 -0.00006 -0.00006 2.05589 r30 2.05735 0.00000 0.00000 -0.00002 -0.00002 2.05733 r31 2.05179 0.00002 0.00000 -0.00002 -0.00002 2.05177 r32 2.05383 0.00001 0.00000 0.00011 0.00011 2.05394 r33 2.05724 -0.00006 0.00000 -0.00007 -0.00007 2.05717 r34 2.05665 0.00004 0.00000 0.00005 0.00005 2.05671 r35 2.05325 0.00007 0.00000 0.00011 0.00011 2.05336 r36 2.05636 0.00004 0.00000 0.00012 0.00012 2.05647 r37 2.05580 -0.00002 0.00000 -0.00010 -0.00010 2.05570 r38 2.05418 -0.00001 0.00000 -0.00028 -0.00028 2.05390 r39 2.03952 -0.00003 0.00000 0.00011 0.00011 2.03962 r40 2.03648 0.00006 0.00000 0.00005 0.00005 2.03653 r41 2.03977 -0.00003 0.00000 -0.00016 -0.00016 2.03961 a1 2.12096 -0.00023 0.00000 0.00000 0.00000 2.12096 a2 2.08569 -0.00041 0.00000 0.00009 0.00009 2.08578 a3 2.11887 -0.00007 0.00000 -0.00010 -0.00010 2.11877 a4 2.10770 -0.00042 0.00000 -0.00010 -0.00010 2.10760 a5 2.14609 0.00030 0.00000 0.00074 0.00074 2.14683 a6 2.04553 -0.00028 0.00000 0.00344 0.00344 2.04897 a7 1.90551 -0.00220 0.00000 -0.00281 -0.00281 1.90270 a8 1.88081 0.00014 0.00000 -0.00247 -0.00247 1.87834 a9 1.95717 0.00069 0.00000 0.00401 0.00401 1.96118 a10 1.89361 -0.00197 0.00000 -0.00426 -0.00426 1.88935 a11 1.93553 -0.00016 0.00000 -0.00271 -0.00271 1.93281 a12 1.89476 -0.00117 0.00000 -0.00183 -0.00183 1.89293 a13 1.90213 0.00038 0.00000 0.00208 0.00208 1.90421 a14 2.11385 -0.00059 0.00000 -0.00073 -0.00073 2.11312 a15 2.06871 -0.00002 0.00000 0.00012 0.00012 2.06884 a16 2.12285 0.00005 0.00000 0.00015 0.00015 2.12301 a17 2.03465 0.00003 0.00000 0.00009 0.00009 2.03474 a18 2.07491 0.00008 0.00000 0.00024 0.00024 2.07515 a19 1.85485 -0.00099 0.00000 0.00018 0.00018 1.85503 a20 1.90348 -0.00004 0.00000 0.00185 0.00185 1.90533 a21 1.99886 -0.00062 0.00000 -0.00319 -0.00319 1.99567 a22 1.93944 0.00001 0.00000 0.00064 0.00064 1.94009 a23 1.90406 0.00004 0.00000 0.00140 0.00140 1.90546 a24 1.94646 0.00004 0.00000 0.00154 0.00154 1.94800 a25 1.98781 -0.00010 0.00000 -0.00302 -0.00302 1.98479 a26 1.91034 0.00008 0.00000 -0.00102 -0.00102 1.90932 a27 1.95798 -0.00006 0.00000 -0.00006 -0.00006 1.95793 a28 1.98133 0.00055 0.00000 0.00210 0.00210 1.98343 a29 1.89649 -0.00005 0.00000 0.00104 0.00104 1.89753 a30 1.97485 -0.00009 0.00000 0.00009 0.00009 1.97495 a31 1.96202 0.00004 0.00000 -0.00095 -0.00095 1.96107 a32 1.90110 0.00003 0.00000 0.00069 0.00069 1.90179 a33 1.96328 0.00016 0.00000 0.00012 0.00012 1.96341 a34 1.97181 0.00005 0.00000 -0.00034 -0.00034 1.97147 a35 1.92072 0.00005 0.00000 -0.00099 -0.00099 1.91973 a36 1.95580 0.00015 0.00000 0.00062 0.00062 1.95642 a37 1.96061 -0.00022 0.00000 0.00029 0.00029 1.96090 a38 1.90360 -0.00002 0.00000 0.00027 0.00027 1.90387 a39 1.89930 0.00002 0.00000 0.00007 0.00007 1.89937 a40 1.90423 -0.00002 0.00000 -0.00034 -0.00034 1.90389 d1 -0.00342 0.00192 0.00000 -0.00093 -0.00093 -0.00436 d2 0.00751 0.00083 0.00000 0.00021 0.00021 0.00772 d3 -0.01885 0.00290 0.00000 0.00214 0.00214 -0.01671 d4 3.10265 0.00188 0.00000 0.00862 0.00862 3.11127 d6 5.60272 0.00171 0.00000 0.02011 0.02011 5.62283 d7 3.57901 -0.00018 0.00000 0.01670 0.01670 3.59570 d8 1.45235 0.00138 0.00000 0.01988 0.01988 1.47223 d10 3.21975 0.00010 0.00000 -0.00559 -0.00559 3.21416 d11 1.13844 -0.00051 0.00000 -0.00496 -0.00496 1.13349 d12 5.34527 0.00000 0.00000 -0.00397 -0.00397 5.34131 d13 3.14173 0.00004 0.00000 0.00408 0.00408 3.14581 d14 3.14551 -0.00078 0.00000 -0.00337 -0.00337 3.14214 d15 3.13232 0.00000 0.00000 0.00134 0.00134 3.13366 d16 3.15789 0.00000 0.00000 -0.00028 -0.00028 3.15762 d17 3.16062 -0.00009 0.00000 -0.00163 -0.00163 3.15899 d18 3.69269 0.00184 0.00000 0.00862 0.00862 3.70131 d19 3.31531 -0.00011 0.00000 -0.00119 -0.00119 3.31412 d20 1.22312 -0.00023 0.00000 -0.00076 -0.00076 1.22235 d21 5.36963 0.00004 0.00000 0.00129 0.00129 5.37092 d22 3.00835 -0.00008 0.00000 -0.01845 -0.01845 2.98991 d23 0.95070 -0.00007 0.00000 -0.02071 -0.02071 0.92999 d24 5.09740 -0.00008 0.00000 -0.01949 -0.01949 5.07791 d25 3.12592 -0.00003 0.00000 -0.00566 -0.00566 3.12026 d26 1.05495 -0.00023 0.00000 -0.00483 -0.00483 1.05012 d27 5.20748 0.00011 0.00000 -0.00488 -0.00488 5.20260 d28 3.18599 0.00003 0.00000 0.00391 0.00391 3.18991 d29 1.11217 0.00006 0.00000 0.00312 0.00312 1.11529 d30 5.25283 0.00005 0.00000 0.00412 0.00412 5.25695 d31 2.98721 0.00008 0.00000 0.00580 0.00580 2.99301 d32 0.92316 0.00001 0.00000 0.00529 0.00529 0.92845 d33 5.05625 0.00019 0.00000 0.00598 0.00598 5.06223 d34 3.17246 -0.00020 0.00000 -0.00658 -0.00658 3.16588 d35 1.09460 0.00005 0.00000 -0.00562 -0.00562 1.08898 d36 5.25460 0.00002 0.00000 -0.00649 -0.00649 5.24811 d37 2.14455 0.00006 0.00000 -0.05179 -0.05179 2.09277 d38 6.34285 -0.00002 0.00000 -0.05337 -0.05337 6.28948 d39 4.25473 -0.00006 0.00000 -0.05205 -0.05205 4.20268 d5 5.70181 0.00281 0.00000 0.01279 0.01279 5.71460 d9 1.83260 -0.02234 0.00000 0.00000 0.00000 1.83260 Item Value Threshold Converged? Maximum Force 0.002904 0.002500 NO RMS Force 0.000633 0.001667 YES Maximum Displacement 0.053371 0.010000 NO RMS Displacement 0.009723 0.006667 NO Predicted change in Energy=-7.908792D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.363955( 1) 3 3 N 2 1.343445( 2) 1 121.522( 42) 4 4 C 3 1.348412( 3) 2 119.507( 43) 1 -0.250( 82) 0 5 5 C 4 1.360278( 4) 3 121.396( 44) 2 0.442( 83) 0 6 6 C 1 1.402524( 5) 2 120.756( 45) 3 -0.957( 84) 0 7 7 C 6 1.497132( 6) 1 123.004( 46) 2 178.263( 85) 0 8 8 Si 7 1.931762( 7) 6 117.397( 47) 1 327.423( 86) 0 9 9 C 8 1.887529( 8) 7 109.017( 48) 6 322.165( 87) 0 10 10 C 8 1.880147( 9) 7 107.621( 49) 6 206.019( 88) 0 11 11 C 8 1.884575( 10) 7 112.368( 50) 6 84.353( 89) 0 12 12 Si 7 1.954712( 11) 6 108.252( 51) 1 105.000( 90) 0 13 13 C 12 1.877634( 12) 7 110.742( 52) 6 184.158( 91) 0 14 14 C 12 1.884531( 13) 7 108.457( 53) 6 64.944( 92) 0 15 15 C 12 1.881395( 14) 7 109.103( 54) 6 306.034( 93) 0 16 16 C 3 1.494656( 15) 2 121.073( 55) 1 180.241( 94) 0 17 17 H 1 1.066696( 16) 2 118.536( 56) 3 180.032( 95) 0 18 18 H 2 1.068714( 17) 1 121.639( 57) 6 179.546( 96) 0 19 19 H 4 1.069528( 18) 3 116.582( 58) 2 180.918( 97) 0 20 20 H 5 1.068179( 19) 4 118.897( 59) 3 180.997( 98) 0 21 21 H 7 1.095526( 20) 6 106.285( 60) 1 212.070( 99) 0 22 22 H 9 1.088512( 21) 8 109.167( 61) 7 189.885(100) 0 23 23 H 9 1.085739( 22) 8 114.343( 62) 7 70.036(101) 0 24 24 H 9 1.088425( 23) 8 111.159( 63) 7 307.731(102) 0 25 25 H 10 1.088616( 24) 8 109.175( 64) 7 171.309(103) 0 26 26 H 10 1.088401( 25) 8 111.612( 65) 7 53.285(104) 0 27 27 H 10 1.084198( 26) 8 113.720( 66) 7 290.943(105) 0 28 28 H 11 1.088466( 27) 8 109.396( 67) 7 178.778(106) 0 29 29 H 11 1.087134( 28) 8 112.181( 68) 7 60.168(107) 0 30 30 H 11 1.087932( 29) 8 113.642( 69) 7 298.087(108) 0 31 31 H 13 1.088690( 30) 12 108.721( 70) 7 182.768(109) 0 32 32 H 13 1.085750( 31) 12 113.156( 71) 7 63.901(110) 0 33 33 H 13 1.086898( 32) 12 112.361( 72) 7 301.201(111) 0 34 34 H 14 1.088610( 33) 12 108.965( 73) 7 171.487(112) 0 35 35 H 14 1.088362( 34) 12 112.495( 74) 7 53.196(113) 0 36 36 H 14 1.086592( 35) 12 112.957( 75) 7 290.044(114) 0 37 37 H 15 1.088238( 36) 12 109.993( 76) 7 181.391(115) 0 38 38 H 15 1.087830( 37) 12 112.094( 77) 7 62.394(116) 0 39 39 H 15 1.086878( 38) 12 112.351( 78) 7 300.694(117) 0 40 40 H 16 1.079322( 39) 3 109.084( 79) 2 119.907(118) 0 41 41 H 16 1.077684( 40) 3 108.826( 80) 2 360.360(119) 0 42 42 H 16 1.079315( 41) 3 109.085( 81) 2 240.796(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.363955 3 7 0 1.145207 0.000000 2.066341 4 6 0 2.324873 -0.005113 1.413213 5 6 0 2.382456 -0.001333 0.054159 6 6 0 1.205091 0.020136 -0.717234 7 6 0 1.264742 -0.016934 -2.212718 8 14 0 -0.113457 -1.009608 -3.132972 9 6 0 -0.518330 -2.563745 -2.141255 10 6 0 0.592207 -1.565872 -4.784506 11 6 0 -1.675885 0.010161 -3.398510 12 14 0 1.711231 1.775435 -2.852219 13 6 0 1.680806 1.838774 -4.728538 14 6 0 3.448412 2.204341 -2.260865 15 6 0 0.487971 3.009203 -2.130346 16 6 0 1.133504 -0.005393 3.560941 17 1 0 -0.937114 0.000517 -0.509564 18 1 0 -0.909833 -0.007986 1.924569 19 1 0 3.206771 -0.020200 2.018124 20 1 0 3.338390 -0.021909 -0.422049 21 1 0 2.184892 -0.552807 -2.470282 22 1 0 -1.160833 -3.210180 -2.736377 23 1 0 -1.035682 -2.375383 -1.205468 24 1 0 0.382548 -3.130934 -1.914572 25 1 0 -0.105003 -2.255472 -5.257193 26 1 0 1.531835 -2.100689 -4.659260 27 1 0 0.761820 -0.753482 -5.482172 28 1 0 -2.409453 -0.586216 -3.937928 29 1 0 -1.488855 0.900074 -3.994275 30 1 0 -2.149611 0.331528 -2.473360 31 1 0 1.981214 2.834774 -5.049450 32 1 0 0.696116 1.652082 -5.146132 33 1 0 2.375998 1.134087 -5.177393 34 1 0 3.764651 3.131790 -2.735105 35 1 0 4.179962 1.445731 -2.532668 36 1 0 3.503116 2.365204 -1.187640 37 1 0 0.708526 4.009789 -2.497014 38 1 0 0.539209 3.048595 -1.044437 39 1 0 -0.538443 2.784449 -2.408309 40 1 0 1.641235 -0.889733 3.914619 41 1 0 0.110816 -0.015281 3.900668 42 1 0 1.626441 0.884745 3.920927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363955 0.000000 3 N 2.362470 1.343445 0.000000 4 C 2.720704 2.325401 1.348412 0.000000 5 C 2.383072 2.718762 2.362131 1.360278 0.000000 6 C 1.402524 2.404994 2.784291 2.406938 1.407728 7 C 2.548721 3.793737 4.280761 3.777749 2.527501 8 Si 3.293584 4.610264 5.443932 5.255689 4.171812 9 C 3.380300 4.373551 5.200385 5.221555 4.449760 10 C 5.068941 6.372302 7.049246 6.621919 5.391239 11 C 3.789270 5.048739 6.150062 6.257714 5.328339 12 Si 3.770362 4.884321 5.259732 4.662705 3.471956 13 C 5.344648 6.582147 7.059627 6.444831 5.172282 14 C 4.675700 5.467173 5.374810 4.432029 3.370548 15 C 3.719112 4.637193 5.205712 5.001712 4.174262 16 C 3.736999 2.472167 1.494656 2.456033 3.722555 17 H 1.066696 2.094817 3.312303 3.786511 3.367097 18 H 2.128809 1.068714 2.059940 3.274877 3.786509 19 H 3.789012 3.272877 2.062227 1.069528 2.130026 20 H 3.365034 3.786177 3.317019 2.096589 1.068179 21 H 3.343896 4.447552 4.686949 3.924423 2.591517 22 H 4.374991 5.335308 6.220062 6.296165 5.535223 23 H 2.858012 3.649248 4.593849 4.875346 4.348154 24 H 3.689807 4.549486 5.121724 4.961606 4.203562 25 H 5.721561 6.995554 7.764299 7.447331 6.283237 26 H 5.335552 6.560376 7.056634 6.472656 5.229453 27 H 5.585904 6.929470 7.595707 7.109819 5.817487 28 H 4.653642 5.853125 7.002178 7.168419 6.264283 29 H 4.356725 5.633600 6.669294 6.678683 5.673571 30 H 3.293668 4.410864 5.619130 5.936311 5.199883 31 H 6.120302 7.286489 7.705150 7.067466 5.852463 32 H 5.449461 6.752420 7.412882 6.958746 5.711440 33 H 5.808349 7.051294 7.434560 6.688533 5.353350 34 H 5.609056 6.386157 6.302656 5.396449 4.416663 35 H 5.096727 5.894564 5.696557 4.595245 3.466511 36 H 4.390501 4.937271 4.662865 3.710942 2.898006 37 H 4.776557 5.611372 6.090427 5.832829 5.039804 38 H 3.267343 3.922376 4.397511 4.307409 3.729147 39 H 3.720622 4.719433 5.532659 5.530304 4.728211 40 H 4.336994 3.160881 2.110403 2.739881 4.030113 41 H 3.902271 2.539178 2.105933 3.330103 4.467233 42 H 4.336098 3.156927 2.110415 2.751052 4.038389 6 7 8 9 10 6 C 0.000000 7 C 1.497132 0.000000 8 Si 2.938492 1.931762 0.000000 9 C 3.416790 3.109775 1.887529 0.000000 10 C 4.408373 3.076623 1.880147 3.035756 0.000000 11 C 3.935654 3.170824 1.884575 3.089598 3.090163 12 Si 2.809878 1.954712 3.341373 4.929999 4.018741 13 C 4.429933 3.153745 3.725384 5.559892 3.574883 14 C 3.490851 3.115251 4.876161 6.203546 5.361079 15 C 3.383145 3.125326 4.185430 5.663083 5.290250 16 C 4.278849 5.775161 6.882720 6.464423 8.507325 17 H 2.152338 2.783740 2.929340 3.068099 4.802866 18 H 3.384201 4.673971 5.216914 4.818310 7.049455 19 H 3.389769 4.655267 6.207789 6.135669 7.449888 20 H 2.154034 2.739805 4.498878 4.928578 5.381112 21 H 2.088409 1.095526 2.435208 3.385194 2.986399 22 H 4.484359 4.044064 2.469170 1.088512 3.157804 23 H 3.316315 3.445110 2.535963 1.085739 4.014329 24 H 3.469789 3.250254 2.496105 1.088425 3.275652 25 H 5.244614 4.019464 2.462633 3.158313 1.088616 26 H 4.488232 3.224739 2.495395 3.279931 1.088401 27 H 4.847640 3.388918 2.520010 4.009684 1.084198 28 H 4.879084 4.098797 2.469577 3.273377 3.269003 29 H 4.332509 3.405458 2.506082 4.046435 3.322073 30 H 3.799339 3.441972 2.525799 3.339757 4.056980 31 H 5.224237 4.085660 4.779101 6.621882 4.622252 32 H 4.747362 3.422553 3.434067 5.317645 3.239876 33 H 4.743936 3.368833 3.869428 5.591889 3.259762 34 H 4.506167 4.054244 5.687636 7.150923 6.027642 35 H 3.765366 3.277234 4.982219 6.188946 5.197356 36 H 3.316857 3.425738 5.315381 6.432413 6.071589 37 H 4.396764 4.074886 5.125861 6.696498 6.027781 38 H 3.118017 3.359873 4.610528 5.815476 5.940053 39 H 3.679820 3.337286 3.885952 5.354895 5.084287 40 H 4.740479 6.200627 7.263736 6.643768 8.788196 41 H 4.745915 6.221337 7.107114 6.587513 8.835627 42 H 4.736836 6.210108 7.508216 7.296723 9.102731 11 12 13 14 15 11 C 0.000000 12 Si 3.858391 0.000000 13 C 4.047242 1.877634 0.000000 14 C 5.689207 1.884531 3.057364 0.000000 15 C 3.909574 1.881395 3.089233 3.070675 0.000000 16 C 7.505123 6.680848 8.509756 6.643429 6.472654 17 H 2.981926 3.956273 5.294566 5.211212 3.702701 18 H 5.377950 5.733085 7.374670 6.434792 5.244008 19 H 7.292543 5.401962 7.162528 4.828740 5.811968 20 H 5.831235 3.432756 4.975497 2.889557 4.497867 21 H 4.010504 2.406438 3.327684 3.040099 3.960179 22 H 3.327806 5.754870 6.126626 7.126590 6.462705 23 H 3.303046 5.242767 6.127841 6.495754 5.671920 24 H 4.038031 5.168852 5.856779 6.163164 6.144831 25 H 3.324976 5.032974 4.497937 6.441636 6.151878 26 H 4.041614 4.280411 3.942887 5.287612 5.796210 27 H 3.296545 3.770074 2.851717 5.132573 5.046537 28 H 1.088466 4.871980 4.820358 6.701815 4.958776 29 H 1.087134 3.508717 3.386303 5.392812 3.439549 30 H 1.087932 4.139384 4.693582 5.906813 3.774181 31 H 4.906976 2.454163 1.088690 3.213459 3.283500 32 H 3.372902 2.511516 1.085750 4.025529 3.313619 33 H 4.565675 2.501935 1.086898 3.286586 4.045393 34 H 6.307464 2.463726 3.160392 1.088610 3.334276 35 H 6.091099 2.511066 3.349942 1.088362 4.029529 36 H 6.103788 2.515850 4.016952 1.086592 3.224055 37 H 4.742903 2.474656 3.261646 3.289739 1.088238 38 H 4.436258 2.502528 4.042216 3.264341 1.087830 39 H 3.157680 2.505233 3.347062 4.031535 1.086878 40 H 8.080529 7.273109 9.063690 7.139733 7.285144 41 H 7.514715 7.167249 8.964685 7.350562 6.757431 42 H 8.077401 6.831985 8.702090 6.578409 6.513627 16 17 18 19 20 16 C 0.000000 17 H 4.566893 0.000000 18 H 2.617813 2.434302 0.000000 19 H 2.584364 4.854012 4.117685 0.000000 20 H 4.552582 4.276459 4.853268 2.443721 0.000000 21 H 6.146603 3.727936 5.402673 4.633972 2.409910 22 H 7.429055 3.913734 5.660519 7.201196 5.980317 23 H 5.748119 2.477679 3.926518 5.825533 5.028428 24 H 6.349345 3.677164 5.114886 5.754911 4.542098 25 H 9.184566 5.321830 7.568135 8.300273 6.342269 26 H 8.492387 5.265999 7.327207 7.191753 5.053605 27 H 9.081612 5.308646 7.629549 7.922748 5.725273 28 H 8.314020 3.776998 6.078822 8.205907 6.761475 29 H 8.048473 3.640993 6.016025 7.684058 6.075618 30 H 6.877874 2.331568 4.581932 6.999141 5.869493 31 H 9.106261 6.095918 8.066994 7.720329 5.604945 32 H 8.874212 5.185833 7.438394 7.773448 5.665758 33 H 8.899476 5.835265 7.908153 7.334714 4.987566 34 H 7.510329 6.071614 7.309005 5.730573 3.934176 35 H 6.965539 5.689118 6.919990 4.879115 2.704981 36 H 5.812384 5.076138 5.898474 4.006856 2.512284 37 H 7.280186 4.767846 6.189669 6.547406 5.241780 38 H 5.557835 3.428761 4.500823 5.090450 4.201283 39 H 6.797835 3.393295 5.168119 6.440962 5.181766 40 H 1.079322 5.197483 3.353464 2.608387 4.737103 41 H 1.077684 4.533051 2.224127 3.623387 5.394734 42 H 1.079315 5.194509 3.348895 2.633824 4.755442 21 22 23 24 25 21 H 0.000000 22 H 4.280925 0.000000 23 H 3.910707 1.748208 0.000000 24 H 3.194369 1.750334 1.756434 0.000000 25 H 3.988680 2.894954 4.158968 3.489592 0.000000 26 H 2.759356 3.489829 4.312340 3.148901 1.749492 27 H 3.337198 4.155881 4.914445 4.303939 1.748706 28 H 4.823185 3.144513 3.543261 4.285420 3.136457 29 H 4.234364 4.310927 4.325670 4.906764 3.669806 30 H 4.423797 3.686537 3.189946 4.325820 4.315405 31 H 4.262546 7.194736 7.143080 6.926244 5.505094 32 H 3.773349 5.735570 5.894779 5.780877 3.990376 33 H 3.195400 6.110678 6.303342 5.728022 4.201291 34 H 4.017713 8.030004 7.464042 7.164746 7.096319 35 H 2.824597 7.088237 6.600402 5.978984 6.283540 36 H 3.449300 7.432087 6.563091 6.361910 7.136556 37 H 4.795587 7.461886 6.743943 7.171849 6.894484 38 H 4.208492 6.702617 5.650288 6.242456 6.804076 39 H 4.307862 6.035774 5.321460 6.006975 5.805585 40 H 6.416856 7.581017 5.965596 6.370773 9.435928 41 H 6.721587 7.474947 5.740833 6.602889 9.430347 42 H 6.574646 8.298012 6.632892 7.192078 9.853768 26 27 28 29 30 26 H 0.000000 27 H 1.756438 0.000000 28 H 4.283421 3.531238 0.000000 29 H 4.309448 3.164431 1.749209 0.000000 30 H 4.924112 4.325116 1.747779 1.753005 0.000000 31 H 4.971215 3.814413 5.675968 4.110698 5.474139 32 H 3.875404 2.429810 4.014261 2.581934 4.121375 33 H 3.383023 2.502274 5.234143 4.048656 5.332639 34 H 6.005553 5.626607 7.306840 5.845117 6.548929 35 H 4.910404 5.021933 7.037326 5.879585 6.427166 36 H 5.990183 5.973601 7.157753 5.911309 6.143471 37 H 6.533841 5.621633 5.737707 4.091528 4.658231 38 H 6.369253 5.847978 5.502613 4.175013 4.080935 39 H 5.763454 4.863772 4.147505 2.639970 2.935459 40 H 8.659664 9.438836 8.840966 8.692035 7.527833 41 H 8.924157 9.434322 8.253563 8.107215 6.771856 42 H 9.085228 9.583821 8.956213 8.506217 7.446578 31 32 33 34 35 31 H 0.000000 32 H 1.749167 0.000000 33 H 1.750588 1.758210 0.000000 34 H 2.936845 4.173547 3.447309 0.000000 35 H 3.619133 4.360041 3.216516 1.748215 0.000000 36 H 4.177351 4.904840 4.324832 1.746626 1.764271 37 H 3.084692 3.546373 4.270194 3.188647 4.315846 38 H 4.262069 4.335755 4.911258 3.642630 4.247244 39 H 3.650593 3.209683 4.345743 4.329441 4.906218 40 H 9.712985 9.457868 9.343468 8.056076 7.312115 41 H 9.577360 9.217769 9.426732 8.202929 7.751149 42 H 9.186737 9.146905 9.132548 7.343291 6.963050 36 37 38 39 40 36 H 0.000000 37 H 3.496978 0.000000 38 H 3.045041 1.750012 0.000000 39 H 4.242640 1.750502 1.758196 0.000000 40 H 6.332002 8.123072 6.427840 7.630860 0.000000 41 H 6.562414 7.582136 5.833088 6.932764 1.762681 42 H 5.640135 7.197113 5.524415 6.953763 1.774551 41 42 41 H 0.000000 42 H 1.762832 0.000000 Interatomic angles: C1-C2-N3=121.5219 C2-N3-C4=119.5065 N3-C4-C5=121.3964 C2-C1-C6=120.7563 C1-C6-C7=123.0044 C6-C7-Si8=117.3971 C7-Si8-C9=109.0168 C7-Si8-C10=107.621 C9-Si8-C10=107.3628 C7-Si8-C11=112.3676 C9-Si8-C11=109.9826 C10-Si8-C11=110.3341 C6-C7-Si12=108.2519 Si8-C7-Si12=118.5745 C7-Si12-C13=110.7419 C7-Si12-C14=108.4567 C13-Si12-C14=108.7133 C7-Si12-C15=109.1031 C13-Si12-C15=110.5341 C14-Si12-C15=109.2507 C2-N3-C16=121.0731 C4-N3-C16=119.4186 C2-C1-H17=118.5355 C6-C1-H17=120.7007 C1-C2-H18=121.6393 N3-C2-H18=116.837 N3-C4-H19=116.582 C5-C4-H19=122.0198 C4-C5-H20=118.8974 C6-C7-H21=106.2855 Si8-C7-H21=103.6431 Si12-C7-H21=100.3555 Si8-C9-H22=109.1675 Si8-C9-H23=114.3434 H22-C9-H23=107.0372 Si8-C9-H24=111.1587 H22-C9-H24=107.0343 H23-C9-H24=107.7759 Si8-C10-H25=109.1749 Si8-C10-H26=111.6121 H25-C10-H26=106.9542 Si8-C10-H27=113.7201 H25-C10-H27=107.184 H26-C10-H27=107.8894 Si8-C11-H28=109.3957 Si8-C11-H29=112.1809 H28-C11-H29=107.0299 Si8-C11-H30=113.6424 H28-C11-H30=106.8467 H29-C11-H30=107.4051 Si12-C13-H31=108.7206 Si12-C13-H32=113.1562 H31-C13-H32=107.1089 Si12-C13-H33=112.3612 H31-C13-H33=107.153 H32-C13-H33=108.0449 Si12-C14-H34=108.9646 Si12-C14-H35=112.4948 H34-C14-H35=106.8445 Si12-C14-H36=112.9567 H34-C14-H36=106.8297 H35-C14-H36=108.422 Si12-C15-H37=109.9926 Si12-C15-H38=112.0944 H37-C15-H38=107.0677 Si12-C15-H39=112.3513 H37-C15-H39=107.1791 H38-C15-H39=107.8943 N3-C16-H40=109.0835 N3-C16-H41=108.8256 H40-C16-H41=109.6086 N3-C16-H42=109.0848 H40-C16-H42=110.5851 H41-C16-H42=109.6231 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.435206 -0.807481 0.718717 2 6 0 2.790631 -0.848754 0.865320 3 7 0 3.607406 -0.175248 0.038209 4 6 0 3.080931 0.556118 -0.964857 5 6 0 1.736193 0.635180 -1.154027 6 6 0 0.846618 -0.038693 -0.295977 7 6 0 -0.631793 0.013301 -0.526197 8 14 0 -1.648186 -1.583521 -0.140440 9 6 0 -0.640390 -3.093727 -0.656567 10 6 0 -3.193194 -1.547327 -1.211232 11 6 0 -2.116295 -1.713275 1.680455 12 14 0 -1.295112 1.727344 0.139360 13 6 0 -3.165473 1.815978 0.000049 14 6 0 -0.545014 3.104055 -0.906335 15 6 0 -0.755657 1.943469 1.928752 16 6 0 5.091669 -0.231858 0.204810 17 1 0 0.831609 -1.360168 1.402856 18 1 0 3.253701 -1.424028 1.637832 19 1 0 3.774155 1.060847 -1.604058 20 1 0 1.362964 1.213178 -1.971110 21 1 0 -0.770145 0.153634 -1.603852 22 1 0 -1.271696 -3.979020 -0.605884 23 1 0 0.228095 -3.286273 -0.034079 24 1 0 -0.298227 -3.004617 -1.685962 25 1 0 -3.706720 -2.503802 -1.130431 26 1 0 -2.949153 -1.405923 -2.262453 27 1 0 -3.902503 -0.777971 -0.927585 28 1 0 -2.703761 -2.615734 1.839234 29 1 0 -2.725740 -0.874854 2.008307 30 1 0 -1.259357 -1.773377 2.348018 31 1 0 -3.494412 2.799139 0.332373 32 1 0 -3.674867 1.082931 0.618120 33 1 0 -3.510270 1.691522 -1.023168 34 1 0 -1.021844 4.047004 -0.644511 35 1 0 -0.707865 2.953463 -1.971855 36 1 0 0.520521 3.232553 -0.736611 37 1 0 -1.138538 2.883213 2.321875 38 1 0 0.327146 1.972987 2.028958 39 1 0 -1.129047 1.150648 2.571650 40 1 0 5.532371 -0.637038 -0.693269 41 1 0 5.323606 -0.870425 1.041376 42 1 0 5.463717 0.763405 0.394424 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5579572 0.3067853 0.2394479 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1425.5433985912 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.67600943 A.U. after 10 cycles Convg = 0.8102D-08 -V/T = 2.0050 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000248782 0.008665348 -0.000320034 2 6 0.000011669 0.000035304 0.000071685 3 7 0.000065396 0.000003157 -0.000032553 4 6 -0.000019425 -0.000025129 0.000018583 5 6 0.000022608 -0.000128904 0.000033001 6 6 -0.001683118 -0.012565203 0.000385635 7 6 0.007589837 0.002898379 0.000026302 8 14 0.000016600 0.000137704 -0.000099778 9 6 0.000023533 -0.000004044 0.000016455 10 6 0.000017583 -0.000071594 0.000014528 11 6 -0.000000924 -0.000020495 0.000013524 12 14 -0.005832771 0.001387581 -0.000366561 13 6 0.000070873 -0.000010874 0.000012535 14 6 0.000006855 0.000125453 0.000037598 15 6 0.000047825 0.000028334 0.000003754 16 6 -0.000058720 -0.000004404 0.000011631 17 1 0.000014401 -0.000006715 -0.000013459 18 1 -0.000005532 -0.000007332 0.000009902 19 1 -0.000004042 0.000018448 -0.000006921 20 1 -0.000047568 -0.000047919 0.000040743 21 1 -0.000089571 -0.000470668 0.000154382 22 1 -0.000009610 0.000016190 0.000017241 23 1 -0.000009750 -0.000030878 0.000000772 24 1 -0.000006674 -0.000020171 -0.000005461 25 1 0.000011652 0.000008363 -0.000007972 26 1 0.000008256 -0.000007701 -0.000015467 27 1 0.000005865 0.000032971 0.000012248 28 1 -0.000004172 -0.000003806 -0.000009945 29 1 0.000022073 0.000000379 0.000026582 30 1 0.000032220 0.000029393 0.000050874 31 1 0.000015805 -0.000005030 -0.000002534 32 1 0.000009587 0.000007368 0.000022448 33 1 -0.000009294 -0.000018137 -0.000013379 34 1 -0.000002298 -0.000005477 0.000025987 35 1 0.000021385 -0.000001378 -0.000018312 36 1 0.000017560 0.000046167 -0.000088453 37 1 0.000014991 0.000020425 0.000028767 38 1 -0.000016905 0.000022412 -0.000000540 39 1 0.000006406 -0.000027152 -0.000029357 40 1 0.000007435 0.000009298 -0.000004664 41 1 -0.000012840 -0.000000987 0.000006452 42 1 0.000001582 -0.000008678 -0.000006237 ------------------------------------------------------------------- Cartesian Forces: Max 0.012565203 RMS 0.001639279 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000142( 1) 3 N 2 -0.000007( 2) 1 0.000445( 42) 4 C 3 -0.000083( 3) 2 0.000098( 43) 1 -0.000891( 82) 0 5 C 4 -0.000075( 4) 3 -0.000022( 44) 2 -0.000384( 83) 0 6 C 1 0.000015( 5) 2 0.000572( 45) 3 -0.000864( 84) 0 7 C 6 0.000171( 6) 1 -0.000480( 46) 2 -0.000355( 85) 0 8 Si 7 -0.000117( 7) 6 0.000152( 47) 1 0.000199( 86) 0 9 C 8 0.000048( 8) 7 0.000027( 48) 6 -0.000051( 87) 0 10 C 8 0.000025( 9) 7 -0.000111( 49) 6 0.000093( 88) 0 11 C 8 -0.000049( 10) 7 -0.000325( 50) 6 -0.000184( 89) 0 12 Si 7 0.000276( 11) 6 0.000515( 51) 1 -0.020869( 90) 0 13 C 12 -0.000021( 12) 7 -0.000031( 52) 6 -0.000229( 91) 0 14 C 12 0.000064( 13) 7 0.000644( 53) 6 -0.000021( 92) 0 15 C 12 -0.000004( 14) 7 0.000171( 54) 6 0.000016( 93) 0 16 C 3 0.000008( 15) 2 -0.000156( 55) 1 0.000015( 94) 0 17 H 1 -0.000006( 16) 2 0.000038( 56) 3 -0.000012( 95) 0 18 H 2 0.000010( 17) 1 0.000011( 57) 6 0.000013( 96) 0 19 H 4 -0.000008( 18) 3 0.000007( 58) 2 -0.000033( 97) 0 20 H 5 -0.000060( 19) 4 -0.000032( 59) 3 0.000086( 98) 0 21 H 7 0.000119( 20) 6 -0.000387( 60) 1 0.000898( 99) 0 22 H 9 -0.000013( 21) 8 0.000005( 61) 7 -0.000042( 100) 0 23 H 9 0.000000( 22) 8 0.000063( 62) 7 0.000019( 101) 0 24 H 9 0.000004( 23) 8 0.000030( 63) 7 -0.000030( 102) 0 25 H 10 -0.000009( 24) 8 0.000026( 64) 7 0.000009( 103) 0 26 H 10 0.000009( 25) 8 0.000035( 65) 7 0.000003( 104) 0 27 H 10 0.000018( 26) 8 -0.000057( 66) 7 0.000025( 105) 0 28 H 11 0.000010( 27) 8 -0.000001( 67) 7 -0.000011( 106) 0 29 H 11 -0.000010( 28) 8 -0.000040( 68) 7 -0.000051( 107) 0 30 H 11 0.000038( 29) 8 -0.000074( 69) 7 0.000079( 108) 0 31 H 13 0.000001( 30) 12 0.000004( 70) 7 0.000032( 109) 0 32 H 13 -0.000019( 31) 12 -0.000034( 71) 7 0.000012( 110) 0 33 H 13 0.000011( 32) 12 0.000019( 72) 7 0.000037( 111) 0 34 H 14 -0.000017( 33) 12 0.000022( 73) 7 0.000035( 112) 0 35 H 14 0.000020( 34) 12 0.000013( 74) 7 0.000036( 113) 0 36 H 14 -0.000080( 35) 12 0.000067( 75) 7 -0.000101( 114) 0 37 H 15 0.000012( 36) 12 0.000023( 76) 7 -0.000067( 115) 0 38 H 15 -0.000001( 37) 12 0.000057( 77) 7 0.000009( 116) 0 39 H 15 0.000007( 38) 12 -0.000080( 78) 7 -0.000017( 117) 0 40 H 16 -0.000006( 39) 3 -0.000006( 79) 2 0.000021( 118) 0 41 H 16 0.000014( 40) 3 0.000004( 80) 2 0.000002( 119) 0 42 H 16 -0.000009( 41) 3 -0.000007( 81) 2 -0.000011( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.020869058 RMS 0.001915583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 6 out of a maximum of 130 on scan point 3 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 3 5 4 6 Trust test= 5.13D-01 RLast= 1.49D-01 DXMaxT set to 1.06D-01 Eigenvalues --- 0.00050 0.00112 0.00318 0.00368 0.00453 Eigenvalues --- 0.00506 0.00673 0.01425 0.02606 0.03630 Eigenvalues --- 0.04104 0.07448 0.07618 0.07735 0.07827 Eigenvalues --- 0.07877 0.07917 0.07966 0.08058 0.08148 Eigenvalues --- 0.08216 0.08341 0.08524 0.08747 0.09062 Eigenvalues --- 0.10242 0.10361 0.12101 0.12719 0.15707 Eigenvalues --- 0.16656 0.17221 0.17772 0.18309 0.18323 Eigenvalues --- 0.18609 0.19031 0.19485 0.19745 0.20074 Eigenvalues --- 0.20243 0.20466 0.20682 0.21756 0.22025 Eigenvalues --- 0.22801 0.23060 0.24243 0.25718 0.28197 Eigenvalues --- 0.29548 0.29878 0.30169 0.30244 0.30641 Eigenvalues --- 0.31037 0.31328 0.31640 0.31820 0.32234 Eigenvalues --- 0.32392 0.32540 0.32743 0.33088 0.33303 Eigenvalues --- 0.33641 0.33729 0.34125 0.34320 0.34778 Eigenvalues --- 0.34796 0.35142 0.35304 0.36395 0.37265 Eigenvalues --- 0.37631 0.38240 0.38298 0.38339 0.38390 Eigenvalues --- 0.38411 0.38466 0.38496 0.38515 0.38558 Eigenvalues --- 0.38596 0.38746 0.38812 0.39024 0.39155 Eigenvalues --- 0.39275 0.39294 0.39483 0.39611 0.39942 Eigenvalues --- 0.40626 0.40859 0.41088 0.41240 0.41317 Eigenvalues --- 0.41620 0.43127 0.43545 0.44536 0.45227 Eigenvalues --- 0.47095 0.47319 0.49074 0.50417 0.51826 Eigenvalues --- 0.55781 0.56797 0.61138 0.62832 0.69879 Eigenvalues --- 0.79585 1.98253 3.42491 24.156511000.00000 RFO step: Lambda=-2.70967331D-05. Quartic linear search produced a step of 0.21780. Maximum step size ( 0.106) exceeded in Quadratic search. -- Step size scaled by 0.886 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57750 0.00014 -0.00005 0.00009 0.00004 2.57754 r2 2.53874 -0.00001 0.00007 -0.00012 -0.00005 2.53869 r3 2.54813 -0.00008 -0.00006 -0.00009 -0.00015 2.54798 r4 2.57055 -0.00008 0.00005 0.00013 0.00018 2.57073 r5 2.65039 0.00002 0.00005 0.00003 0.00009 2.65047 r6 2.82917 0.00017 0.00007 0.00071 0.00078 2.82995 r7 3.65050 -0.00012 0.00002 0.00095 0.00097 3.65147 r8 3.56691 0.00005 -0.00002 0.00023 0.00021 3.56712 r9 3.55296 0.00002 -0.00001 -0.00016 -0.00017 3.55280 r10 3.56133 -0.00005 0.00004 -0.00053 -0.00049 3.56084 r11 3.69387 0.00028 0.00010 0.00073 0.00083 3.69470 r12 3.54821 -0.00002 0.00000 0.00005 0.00005 3.54827 r13 3.56125 0.00006 0.00004 0.00049 0.00053 3.56178 r14 3.55532 0.00000 -0.00002 -0.00023 -0.00026 3.55507 r15 2.82449 0.00001 0.00000 0.00006 0.00007 2.82456 r16 2.01576 -0.00001 0.00004 0.00000 0.00004 2.01580 r17 2.01958 0.00001 0.00001 0.00001 0.00002 2.01959 r18 2.02111 -0.00001 -0.00001 0.00000 -0.00002 2.02110 r19 2.01857 -0.00006 -0.00001 -0.00036 -0.00037 2.01820 r20 2.07024 0.00012 0.00008 0.00062 0.00070 2.07094 r21 2.05699 -0.00001 -0.00001 0.00011 0.00009 2.05708 r22 2.05175 0.00000 0.00003 -0.00028 -0.00025 2.05150 r23 2.05683 0.00000 -0.00001 0.00003 0.00002 2.05684 r24 2.05719 -0.00001 -0.00001 -0.00002 -0.00003 2.05716 r25 2.05678 0.00001 0.00000 0.00007 0.00006 2.05684 r26 2.04884 0.00002 0.00004 -0.00015 -0.00011 2.04873 r27 2.05690 0.00001 0.00000 -0.00008 -0.00008 2.05682 r28 2.05439 -0.00001 -0.00001 -0.00006 -0.00007 2.05432 r29 2.05589 0.00004 0.00000 0.00008 0.00008 2.05597 r30 2.05733 0.00000 0.00000 -0.00004 -0.00005 2.05728 r31 2.05177 -0.00002 0.00001 -0.00002 -0.00002 2.05175 r32 2.05394 0.00001 0.00000 0.00006 0.00006 2.05400 r33 2.05717 -0.00002 0.00001 0.00000 0.00000 2.05718 r34 2.05671 0.00002 0.00000 0.00002 0.00002 2.05673 r35 2.05336 -0.00008 -0.00004 -0.00032 -0.00036 2.05300 r36 2.05647 0.00001 0.00000 0.00009 0.00010 2.05657 r37 2.05570 0.00000 0.00002 0.00005 0.00008 2.05578 r38 2.05390 0.00001 -0.00002 -0.00019 -0.00022 2.05368 r39 2.03962 -0.00001 -0.00006 0.00003 -0.00003 2.03959 r40 2.03653 0.00001 0.00002 0.00000 0.00002 2.03655 r41 2.03961 -0.00001 0.00004 -0.00004 -0.00001 2.03960 a1 2.12096 0.00044 -0.00002 -0.00029 -0.00031 2.12065 a2 2.08578 0.00010 0.00000 -0.00001 -0.00001 2.08577 a3 2.11877 -0.00002 0.00002 0.00025 0.00027 2.11903 a4 2.10760 0.00057 0.00002 0.00031 0.00033 2.10793 a5 2.14683 -0.00048 -0.00018 -0.00239 -0.00258 2.14426 a6 2.04897 0.00015 0.00034 -0.00159 -0.00125 2.04771 a7 1.90270 0.00003 -0.00015 0.00350 0.00336 1.90606 a8 1.87834 -0.00011 -0.00016 -0.00014 -0.00030 1.87804 a9 1.96118 -0.00032 0.00022 -0.00258 -0.00236 1.95883 a10 1.88935 0.00052 0.00007 0.00502 0.00509 1.89444 a11 1.93281 -0.00003 -0.00034 -0.00093 -0.00128 1.93153 a12 1.89293 0.00064 0.00042 0.00410 0.00452 1.89745 a13 1.90421 0.00017 -0.00010 0.00129 0.00119 1.90540 a14 2.11312 -0.00016 -0.00023 -0.00010 -0.00033 2.11280 a15 2.06884 0.00004 0.00003 0.00023 0.00026 2.06909 a16 2.12301 0.00001 0.00005 0.00015 0.00020 2.12321 a17 2.03474 0.00001 0.00003 -0.00003 0.00000 2.03475 a18 2.07515 -0.00003 -0.00003 -0.00032 -0.00035 2.07480 a19 1.85503 -0.00039 -0.00036 -0.00145 -0.00180 1.85323 a20 1.90533 0.00000 0.00009 -0.00170 -0.00161 1.90372 a21 1.99567 0.00006 -0.00028 0.00258 0.00230 1.99797 a22 1.94009 0.00003 0.00014 -0.00037 -0.00024 1.93985 a23 1.90546 0.00003 0.00012 0.00060 0.00072 1.90618 a24 1.94800 0.00003 0.00010 -0.00179 -0.00169 1.94630 a25 1.98479 -0.00006 -0.00025 0.00111 0.00086 1.98565 a26 1.90932 0.00000 0.00002 0.00094 0.00097 1.91028 a27 1.95793 -0.00004 -0.00004 -0.00034 -0.00038 1.95754 a28 1.98343 -0.00007 0.00009 -0.00147 -0.00138 1.98206 a29 1.89753 0.00000 0.00006 -0.00016 -0.00010 1.89744 a30 1.97495 -0.00003 -0.00001 0.00044 0.00043 1.97538 a31 1.96107 0.00002 -0.00005 -0.00028 -0.00033 1.96074 a32 1.90179 0.00002 -0.00022 -0.00143 -0.00165 1.90014 a33 1.96341 0.00001 0.00005 0.00089 0.00093 1.96434 a34 1.97147 0.00007 0.00021 0.00058 0.00079 1.97226 a35 1.91973 0.00002 0.00009 -0.00089 -0.00080 1.91893 a36 1.95642 0.00006 -0.00009 0.00092 0.00083 1.95725 a37 1.96090 -0.00008 -0.00001 0.00004 0.00003 1.96093 a38 1.90387 -0.00001 -0.00011 0.00003 -0.00008 1.90379 a39 1.89937 0.00000 0.00002 -0.00001 0.00001 1.89938 a40 1.90389 -0.00001 0.00009 -0.00010 -0.00001 1.90388 d1 -0.00436 -0.00089 -0.00010 -0.00054 -0.00064 -0.00500 d2 0.00772 -0.00038 0.00006 0.00134 0.00140 0.00912 d3 -0.01671 -0.00086 -0.00003 -0.00321 -0.00325 -0.01996 d4 3.11127 -0.00036 0.00017 -0.00413 -0.00396 3.10731 d6 5.62283 -0.00005 0.00269 0.00547 0.00815 5.63099 d7 3.59570 0.00009 0.00236 0.00682 0.00918 3.60488 d8 1.47223 -0.00018 0.00262 0.00525 0.00787 1.48010 d10 3.21416 -0.00023 -0.00132 -0.01446 -0.01578 3.19838 d11 1.13349 -0.00002 -0.00120 -0.01274 -0.01394 1.11954 d12 5.34131 0.00002 -0.00123 -0.01282 -0.01404 5.32726 d13 3.14581 0.00002 -0.00161 0.00122 -0.00039 3.14542 d14 3.14214 -0.00001 -0.00052 0.00005 -0.00047 3.14168 d15 3.13366 0.00001 0.00006 -0.00159 -0.00153 3.13214 d16 3.15762 -0.00003 0.00011 0.00085 0.00096 3.15857 d17 3.15899 0.00009 0.00026 0.00089 0.00115 3.16014 d18 3.70131 0.00090 0.00184 0.00145 0.00329 3.70461 d19 3.31412 -0.00004 -0.00010 -0.01878 -0.01888 3.29524 d20 1.22235 0.00002 0.00001 -0.01878 -0.01876 1.20359 d21 5.37092 -0.00003 0.00013 -0.02054 -0.02041 5.35051 d22 2.98991 0.00001 0.00024 0.03727 0.03751 3.02742 d23 0.92999 0.00000 0.00005 0.03788 0.03793 0.96792 d24 5.07791 0.00003 0.00015 0.03854 0.03869 5.11660 d25 3.12026 -0.00001 -0.00044 0.01610 0.01566 3.13592 d26 1.05012 -0.00005 -0.00046 0.01537 0.01491 1.06503 d27 5.20260 0.00008 -0.00032 0.01670 0.01638 5.21898 d28 3.18991 0.00003 0.00148 0.00592 0.00740 3.19731 d29 1.11529 0.00001 0.00142 0.00566 0.00708 1.12237 d30 5.25695 0.00004 0.00147 0.00551 0.00698 5.26393 d31 2.99301 0.00003 0.00358 -0.01728 -0.01370 2.97931 d32 0.92845 0.00004 0.00369 -0.01667 -0.01297 0.91548 d33 5.06223 -0.00010 0.00347 -0.01829 -0.01482 5.04740 d34 3.16588 -0.00007 0.00167 -0.03126 -0.02960 3.13628 d35 1.08898 0.00001 0.00169 -0.03041 -0.02872 1.06026 d36 5.24811 -0.00002 0.00179 -0.03129 -0.02950 5.21861 d37 2.09277 0.00002 0.01777 -0.01210 0.00567 2.09844 d38 6.28948 0.00000 0.01820 -0.01248 0.00572 6.29519 d39 4.20268 -0.00001 0.01768 -0.01216 0.00551 4.20819 d5 5.71460 0.00020 0.00170 -0.00408 -0.00239 5.71221 d9 1.83260 -0.02087 0.00000 0.00000 0.00000 1.83260 Item Value Threshold Converged? Maximum Force 0.000898 0.002500 YES RMS Force 0.000201 0.001667 YES Maximum Displacement 0.038690 0.010000 NO RMS Displacement 0.009401 0.006667 NO Predicted change in Energy=-1.303367D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.363975( 1) 3 3 N 2 1.343418( 2) 1 121.504( 42) 4 4 C 3 1.348332( 3) 2 119.506( 43) 1 -0.286( 82) 0 5 5 C 4 1.360373( 4) 3 121.412( 44) 2 0.522( 83) 0 6 6 C 1 1.402570( 5) 2 120.775( 45) 3 -1.143( 84) 0 7 7 C 6 1.497543( 6) 1 122.857( 46) 2 178.036( 85) 0 8 8 Si 7 1.932276( 7) 6 117.325( 47) 1 327.286( 86) 0 9 9 C 8 1.887640( 8) 7 109.209( 48) 6 322.632( 87) 0 10 10 C 8 1.880059( 9) 7 107.604( 49) 6 206.545( 88) 0 11 11 C 8 1.884315( 10) 7 112.232( 50) 6 84.804( 89) 0 12 12 Si 7 1.955151( 11) 6 108.544( 51) 1 105.000( 90) 0 13 13 C 12 1.877663( 12) 7 110.669( 52) 6 183.254( 91) 0 14 14 C 12 1.884812( 13) 7 108.716( 53) 6 64.145( 92) 0 15 15 C 12 1.881260( 14) 7 109.171( 54) 6 305.230( 93) 0 16 16 C 3 1.494692( 15) 2 121.054( 55) 1 180.219( 94) 0 17 17 H 1 1.066715( 16) 2 118.550( 56) 3 180.005( 95) 0 18 18 H 2 1.068723( 17) 1 121.651( 57) 6 179.458( 96) 0 19 19 H 4 1.069519( 18) 3 116.582( 58) 2 180.973( 97) 0 20 20 H 5 1.067985( 19) 4 118.877( 59) 3 181.063( 98) 0 21 21 H 7 1.095896( 20) 6 106.182( 60) 1 212.258( 99) 0 22 22 H 9 1.088561( 21) 8 109.075( 61) 7 188.803(100) 0 23 23 H 9 1.085606( 22) 8 114.475( 62) 7 68.961(101) 0 24 24 H 9 1.088435( 23) 8 111.145( 63) 7 306.562(102) 0 25 25 H 10 1.088600( 24) 8 109.216( 64) 7 173.458(103) 0 26 26 H 10 1.088433( 25) 8 111.515( 65) 7 55.458(104) 0 27 27 H 10 1.084141( 26) 8 113.769( 66) 7 293.160(105) 0 28 28 H 11 1.088425( 27) 8 109.451( 67) 7 179.675(106) 0 29 29 H 11 1.087098( 28) 8 112.159( 68) 7 61.022(107) 0 30 30 H 11 1.087973( 29) 8 113.564( 69) 7 299.026(108) 0 31 31 H 13 1.088665( 30) 12 108.715( 70) 7 183.192(109) 0 32 32 H 13 1.085742( 31) 12 113.181( 71) 7 64.307(110) 0 33 33 H 13 1.086932( 32) 12 112.342( 72) 7 301.601(111) 0 34 34 H 14 1.088612( 33) 12 108.870( 73) 7 170.702(112) 0 35 35 H 14 1.088372( 34) 12 112.548( 74) 7 52.453(113) 0 36 36 H 14 1.086401( 35) 12 113.002( 75) 7 289.195(114) 0 37 37 H 15 1.088289( 36) 12 109.947( 76) 7 179.696(115) 0 38 38 H 15 1.087870( 37) 12 112.142( 77) 7 60.749(116) 0 39 39 H 15 1.086763( 38) 12 112.353( 78) 7 299.004(117) 0 40 40 H 16 1.079307( 39) 3 109.079( 79) 2 120.232(118) 0 41 41 H 16 1.077694( 40) 3 108.826( 80) 2 360.688(119) 0 42 42 H 16 1.079312( 41) 3 109.084( 81) 2 241.112(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.363975 3 7 0 1.145401 0.000000 2.065993 4 6 0 2.324786 -0.005865 1.412527 5 6 0 2.382313 -0.001222 0.053379 6 6 0 1.204820 0.024047 -0.717658 7 6 0 1.260438 -0.017967 -2.213578 8 14 0 -0.114200 -1.025216 -3.124353 9 6 0 -0.517994 -2.572508 -2.121348 10 6 0 0.595060 -1.596818 -4.768994 11 6 0 -1.678335 -0.010735 -3.398130 12 14 0 1.695521 1.771521 -2.870122 13 6 0 1.683637 1.809776 -4.747358 14 6 0 3.422860 2.231584 -2.272493 15 6 0 0.455218 3.003229 -2.174649 16 6 0 1.133673 -0.004898 3.560631 17 1 0 -0.936999 0.000078 -0.509817 18 1 0 -0.909712 -0.009553 1.924779 19 1 0 3.206859 -0.021834 2.017145 20 1 0 3.338169 -0.023518 -0.422471 21 1 0 2.181622 -0.553351 -2.470041 22 1 0 -1.173629 -3.214811 -2.706631 23 1 0 -1.021207 -2.379066 -1.179064 24 1 0 0.381278 -3.146700 -1.906166 25 1 0 -0.115819 -2.264055 -5.253244 26 1 0 1.516528 -2.159747 -4.632274 27 1 0 0.798595 -0.788140 -5.461796 28 1 0 -2.417654 -0.617584 -3.917561 29 1 0 -1.495799 0.865976 -4.014440 30 1 0 -2.142072 0.331187 -2.475241 31 1 0 1.984478 2.802288 -5.078427 32 1 0 0.703933 1.614417 -5.172622 33 1 0 2.385644 1.101365 -5.179517 34 1 0 3.734152 3.149362 -2.768333 35 1 0 4.164772 1.473824 -2.517277 36 1 0 3.465635 2.421891 -1.203745 37 1 0 0.689160 4.005525 -2.528266 38 1 0 0.475602 3.036136 -1.087468 39 1 0 -0.563313 2.783043 -2.483138 40 1 0 1.646225 -0.886329 3.914572 41 1 0 0.111037 -0.020299 3.900341 42 1 0 1.621863 0.887979 3.920293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363975 0.000000 3 N 2.362259 1.343418 0.000000 4 C 2.720275 2.325300 1.348332 0.000000 5 C 2.382911 2.719021 2.362322 1.360373 0.000000 6 C 1.402570 2.405279 2.784389 2.406846 1.407702 7 C 2.547343 3.793141 4.281154 3.779103 2.529422 8 Si 3.290242 4.605345 5.438506 5.250810 4.168827 9 C 3.374349 4.362751 5.188304 5.211269 4.444404 10 C 5.064309 6.365315 7.040578 6.613190 5.384745 11 C 3.790014 5.049214 6.150628 6.258388 5.329339 12 Si 3.775007 4.892920 5.273154 4.679334 3.487286 13 C 5.352320 6.592292 7.070130 6.453821 5.178314 14 C 4.675485 5.469903 5.384166 4.448743 3.387896 15 C 3.735733 4.663525 5.242020 5.041603 4.207674 16 C 3.736754 2.471949 1.494692 2.456237 3.722893 17 H 1.066715 2.095010 3.312278 3.786117 3.366753 18 H 2.128953 1.068723 2.059981 3.274812 3.786771 19 H 3.788574 3.272774 2.062152 1.069519 2.129948 20 H 3.364879 3.786201 3.316812 2.096301 1.067985 21 H 3.341672 4.445824 4.685675 3.923592 2.590901 22 H 4.363286 5.318106 6.204099 6.285197 5.530780 23 H 2.844822 3.629031 4.569961 4.852226 4.330936 24 H 3.698725 4.554220 5.124808 4.965460 4.211649 25 H 5.721532 6.994780 7.764525 7.449059 6.286598 26 H 5.331260 6.551288 7.047626 6.467775 5.231076 27 H 5.575853 6.917374 7.576875 7.085022 5.791766 28 H 4.644755 5.841326 6.991401 7.160641 6.260028 29 H 4.370704 5.649308 6.685620 6.693948 5.686733 30 H 3.290133 4.408825 5.616045 5.931371 5.193695 31 H 6.130366 7.300378 7.720078 7.080538 5.861175 32 H 5.464236 6.769709 7.429588 6.972565 5.721742 33 H 5.807899 7.051354 7.432941 6.684662 5.347794 34 H 5.614805 6.398308 6.323829 5.424146 4.440237 35 H 5.084699 5.880612 5.682879 4.584582 3.458496 36 H 4.396042 4.946653 4.684040 3.747055 2.936908 37 H 4.786575 5.627496 6.112250 5.856311 5.058229 38 H 3.259893 3.931144 4.428438 4.350083 3.763325 39 H 3.772085 4.781520 5.599966 5.594223 4.781502 40 H 4.338146 3.162464 2.110367 2.737862 4.029150 41 H 3.901974 2.538876 2.105981 3.330182 4.467457 42 H 4.334471 3.154949 2.110439 2.753533 4.040047 6 7 8 9 10 6 C 0.000000 7 C 1.497543 0.000000 8 Si 2.938187 1.932276 0.000000 9 C 3.417679 3.114003 1.887640 0.000000 10 C 4.405942 3.076630 1.880059 3.033297 0.000000 11 C 3.936841 3.168533 1.884315 3.088567 3.092451 12 Si 2.815592 1.955151 3.340877 4.932637 4.020253 13 C 4.433573 3.152742 3.728745 5.563050 3.576360 14 C 3.494343 3.120900 4.882950 6.215503 5.374535 15 C 3.400037 3.126902 4.177863 5.660285 5.283049 16 C 4.278978 5.775615 6.876572 6.450233 8.497468 17 H 2.152014 2.780622 2.926435 3.064441 4.799778 18 H 3.384501 4.672860 5.211348 4.805552 7.042041 19 H 3.389604 4.656993 6.202516 6.124344 7.440010 20 H 2.154200 2.743184 4.496933 4.924787 5.375144 21 H 2.087672 1.095896 2.433429 3.389176 2.981810 22 H 4.483662 4.048160 2.468037 1.088561 3.162199 23 H 3.308027 3.442516 2.537660 1.085606 4.013953 24 H 3.484883 3.264414 2.496032 1.088435 3.262456 25 H 5.248908 4.022259 2.463108 3.172643 1.088600 26 H 4.493366 3.240818 2.494045 3.257976 1.088433 27 H 4.830270 3.370072 2.520523 4.009485 1.084141 28 H 4.875796 4.097739 2.470070 3.264479 3.280287 29 H 4.344071 3.409003 2.505530 4.045130 3.317589 30 H 3.792771 3.430372 2.524567 3.345791 4.058373 31 H 5.229034 4.084780 4.782535 6.625339 4.623675 32 H 4.756770 3.424955 3.439827 5.322943 3.238333 33 H 4.739529 3.363894 3.872371 5.592929 3.264186 34 H 4.513356 4.056967 5.688906 7.158151 6.031812 35 H 3.755236 3.279150 4.992328 6.201441 5.219379 36 H 3.331250 3.440285 5.327898 6.454094 6.091077 37 H 4.404132 4.076012 5.129236 6.700249 6.034564 38 H 3.121089 3.348378 4.581631 5.789044 5.918798 39 H 3.722267 3.353265 3.887891 5.367949 5.074460 40 H 4.741432 6.201379 7.257055 6.630186 8.775765 41 H 4.745971 6.221023 7.099782 6.570402 8.824797 42 H 4.736126 6.210937 7.503416 7.283912 9.095726 11 12 13 14 15 11 C 0.000000 12 Si 3.852030 0.000000 13 C 4.054323 1.877663 0.000000 14 C 5.684825 1.884812 3.054141 0.000000 15 C 3.890107 1.881260 3.090659 3.067883 0.000000 16 C 7.505449 6.695217 8.521630 6.653387 6.511725 17 H 2.981953 3.954645 5.300896 5.205287 3.705246 18 H 5.378117 5.740257 7.385989 6.435135 5.267371 19 H 7.293178 5.420853 7.171715 4.850314 5.856080 20 H 5.832668 3.451297 4.980270 2.918088 4.532409 21 H 4.006875 2.408607 3.319417 3.055414 3.964465 22 H 3.316474 5.755194 6.129846 7.139986 6.449819 23 H 3.311352 5.240960 6.131500 6.496415 5.669225 24 H 4.037603 5.181250 5.859622 6.189617 6.156231 25 H 3.310643 5.024549 4.482193 6.451193 6.127651 26 H 4.043330 4.311855 3.974706 5.337271 5.815722 27 H 3.316362 3.751415 2.835999 5.116361 5.029684 28 H 1.088425 4.870643 4.837482 6.703403 4.939780 29 H 1.087098 3.509130 3.396577 5.393743 3.429161 30 H 1.087973 4.117962 4.688794 5.883968 3.738459 31 H 4.914540 2.454095 1.088665 3.204358 3.287999 32 H 3.386021 2.511858 1.085742 4.022960 3.313381 33 H 4.574498 2.501736 1.086932 3.286944 4.046339 34 H 6.299037 2.462686 3.148911 1.088612 3.335449 35 H 6.092760 2.512036 3.352933 1.088372 4.027067 36 H 6.098641 2.516565 4.013402 1.086401 3.216087 37 H 4.742578 2.473945 3.276380 3.268853 1.088289 38 H 4.388853 2.503060 4.044515 3.276876 1.087870 39 H 3.144150 2.505048 3.335075 4.029647 1.086763 40 H 8.080530 7.286884 9.071902 7.152453 7.322961 41 H 7.514626 7.180556 8.978025 7.358194 6.794533 42 H 8.078261 6.848052 8.716748 6.587826 6.556192 16 17 18 19 20 16 C 0.000000 17 H 4.566865 0.000000 18 H 2.617528 2.434768 0.000000 19 H 2.584712 4.853615 4.117625 0.000000 20 H 4.552500 4.276126 4.853274 2.443148 0.000000 21 H 6.145567 3.724857 5.400602 4.633407 2.410573 22 H 7.409841 3.900961 5.638554 7.190120 5.979804 23 H 5.722315 2.472914 3.906516 5.800762 5.012504 24 H 6.350030 3.686443 5.117078 5.756828 4.549596 25 H 9.184193 5.319843 7.565518 8.302186 6.347157 26 H 8.480191 5.261112 7.314706 7.186283 5.060068 27 H 9.062556 5.306192 7.621417 7.894398 5.694636 28 H 8.301245 3.766506 6.064366 8.198220 6.760035 29 H 8.065621 3.653001 6.031946 7.699559 6.087748 30 H 6.875696 2.329104 4.582029 6.994084 5.862825 31 H 9.123458 6.104065 8.082554 7.734146 5.612092 32 H 8.892500 5.200048 7.457495 7.786829 5.673267 33 H 8.898394 5.835999 7.909774 7.329933 4.980175 34 H 7.534430 6.069476 7.319120 5.765009 3.965733 35 H 6.950909 5.677138 6.905263 4.869864 2.704351 36 H 5.833235 5.072466 5.902817 4.051283 2.570343 37 H 7.304502 4.770969 6.205390 6.574131 5.261635 38 H 5.593368 3.398054 4.502105 5.142914 4.242404 39 H 6.868735 3.431987 5.229562 6.506465 5.229216 40 H 1.079307 5.199421 3.355715 2.604450 4.734666 41 H 1.077694 4.533022 2.223710 3.623609 5.394543 42 H 1.079312 5.192496 3.346119 2.638549 4.757744 21 22 23 24 25 21 H 0.000000 22 H 4.289179 0.000000 23 H 3.906145 1.747902 0.000000 24 H 3.206970 1.750177 1.756390 0.000000 25 H 3.993865 2.916871 4.175152 3.497013 0.000000 26 H 2.774547 3.472493 4.291021 3.113605 1.749583 27 H 3.304314 4.167653 4.917775 4.287128 1.748705 28 H 4.822114 3.124026 3.542915 4.275063 3.129435 29 H 4.233566 4.297323 4.335307 4.906099 3.638141 30 H 4.413248 3.683141 3.206537 4.334379 4.307932 31 H 4.254745 7.197537 7.147419 6.929932 5.487225 32 H 3.766527 5.738274 5.905295 5.782913 3.964976 33 H 3.181347 6.116613 6.302670 5.725239 4.193900 34 H 4.026091 8.036965 7.463426 7.185088 7.092399 35 H 2.836292 7.107579 6.597723 6.003127 6.307195 36 H 3.479118 7.453445 6.571267 6.404363 7.154253 37 H 4.797310 7.458891 6.746014 7.185829 6.883395 38 H 4.207901 6.664532 5.619007 6.237518 6.767237 39 H 4.320459 6.032966 5.343935 6.032164 5.774680 40 H 6.415669 7.563976 5.940420 6.371057 9.436725 41 H 6.719615 7.450325 5.713678 6.600222 9.427302 42 H 6.574734 8.280325 6.607787 7.194811 9.854371 26 27 28 29 30 26 H 0.000000 27 H 1.756372 0.000000 28 H 4.285659 3.571835 0.000000 29 H 4.314028 3.177291 1.749330 0.000000 30 H 4.923708 4.338194 1.748257 1.752941 0.000000 31 H 5.003981 3.800587 5.694024 4.122341 5.469125 32 H 3.898283 2.421748 4.037488 2.596221 4.125807 33 H 3.419018 2.483673 5.255377 4.059360 5.329774 34 H 6.048038 5.601442 7.304473 5.841148 6.523650 35 H 4.968828 5.011769 7.047207 5.886683 6.409654 36 H 6.045266 5.962248 7.156557 5.910727 6.118343 37 H 6.566732 5.621103 5.740695 4.103599 4.638906 38 H 6.375452 5.819292 5.452525 4.142847 4.011842 39 H 5.777171 4.845673 4.130425 2.624797 2.916185 40 H 8.642164 9.415115 8.827777 8.707015 7.527499 41 H 8.908320 9.418700 8.238363 8.124725 6.771121 42 H 9.079985 9.566124 8.945187 8.525273 7.441779 31 32 33 34 35 31 H 0.000000 32 H 1.749202 0.000000 33 H 1.750512 1.758244 0.000000 34 H 2.918621 4.161596 3.438978 0.000000 35 H 3.616350 4.364405 3.223592 1.748111 0.000000 36 H 4.165535 4.902142 4.326307 1.746210 1.764367 37 H 3.103055 3.565141 4.282678 3.172163 4.299943 38 H 4.273072 4.331501 4.912888 3.668279 4.253839 39 H 3.636913 3.194514 4.335303 4.322468 4.906120 40 H 9.725962 9.471997 9.338100 8.081303 7.299457 41 H 9.596616 9.238099 9.427395 8.224653 7.736342 42 H 9.207227 9.167955 9.134299 7.369758 6.946359 36 37 38 39 40 36 H 0.000000 37 H 3.459922 0.000000 38 H 3.054687 1.749635 0.000000 39 H 4.242605 1.750769 1.758209 0.000000 40 H 6.360169 8.145942 6.463473 7.699158 0.000000 41 H 6.577942 7.607133 5.861138 7.004447 1.762672 42 H 5.657574 7.223084 5.568317 7.026392 1.774484 41 42 41 H 0.000000 42 H 1.762942 0.000000 Interatomic angles: C1-C2-N3=121.5042 C2-N3-C4=119.5059 N3-C4-C5=121.4118 C2-C1-C6=120.7754 C1-C6-C7=122.8568 C6-C7-Si8=117.3252 C7-Si8-C9=109.2091 C7-Si8-C10=107.6037 C9-Si8-C10=107.2357 C7-Si8-C11=112.2324 C9-Si8-C11=109.9344 C10-Si8-C11=110.4713 C6-C7-Si12=108.5436 Si8-C7-Si12=118.4987 C7-Si12-C13=110.6688 C7-Si12-C14=108.7156 C13-Si12-C14=108.5318 C7-Si12-C15=109.1713 C13-Si12-C15=110.6151 C14-Si12-C15=109.0977 C2-N3-C16=121.0544 C4-N3-C16=119.4378 C2-C1-H17=118.5504 C6-C1-H17=120.6641 C1-C2-H18=121.6509 N3-C2-H18=116.8423 N3-C4-H19=116.5823 C5-C4-H19=122.0043 C4-C5-H20=118.8772 C6-C7-H21=106.1822 Si8-C7-H21=103.4753 Si12-C7-H21=100.4572 Si8-C9-H22=109.0752 Si8-C9-H23=114.4752 H22-C9-H23=107.0161 Si8-C9-H24=111.1452 H22-C9-H24=107.0162 H23-C9-H24=107.7808 Si8-C10-H25=109.2162 Si8-C10-H26=111.515 H25-C10-H26=106.961 Si8-C10-H27=113.7693 H25-C10-H27=107.1891 H26-C10-H27=107.8853 Si8-C11-H28=109.4511 Si8-C11-H29=112.1591 H28-C11-H29=107.0462 Si8-C11-H30=113.5636 H28-C11-H30=106.8889 H29-C11-H30=107.3991 Si12-C13-H31=108.715 Si12-C13-H32=113.181 H31-C13-H32=107.1143 Si12-C13-H33=112.3422 H31-C13-H33=107.1456 H32-C13-H33=108.0461 Si12-C14-H34=108.8702 Si12-C14-H35=112.5483 H34-C14-H35=106.8344 Si12-C14-H36=113.0021 H34-C14-H36=106.8062 H35-C14-H36=108.4438 Si12-C15-H37=109.9467 Si12-C15-H38=112.1419 H37-C15-H38=107.0279 Si12-C15-H39=112.3529 H37-C15-H39=107.2073 H38-C15-H39=107.9008 N3-C16-H40=109.079 N3-C16-H41=108.8263 H40-C16-H41=109.6082 N3-C16-H42=109.0844 H40-C16-H42=110.5802 H41-C16-H42=109.6327 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.440652 -0.792815 0.722846 2 6 0 2.796190 -0.830972 0.869438 3 7 0 3.611334 -0.160550 0.038267 4 6 0 3.083115 0.563588 -0.969012 5 6 0 1.738076 0.639971 -1.157826 6 6 0 0.849971 -0.027699 -0.293469 7 6 0 -0.629201 0.014146 -0.523541 8 14 0 -1.632406 -1.591983 -0.139324 9 6 0 -0.611093 -3.097521 -0.642770 10 6 0 -3.169780 -1.574614 -1.221359 11 6 0 -2.108126 -1.717450 1.679630 12 14 0 -1.313306 1.722030 0.138081 13 6 0 -3.181778 1.797900 -0.031252 14 6 0 -0.561824 3.112941 -0.888154 15 6 0 -0.801815 1.937818 1.935566 16 6 0 5.095732 -0.213334 0.205238 17 1 0 0.837889 -1.342998 1.409764 18 1 0 3.260634 -1.402348 1.644027 19 1 0 3.775136 1.065352 -1.611826 20 1 0 1.364149 1.211367 -1.978970 21 1 0 -0.766793 0.149246 -1.602339 22 1 0 -1.232630 -3.988480 -0.573130 23 1 0 0.265511 -3.272748 -0.026814 24 1 0 -0.280552 -3.019771 -1.676882 25 1 0 -3.695512 -2.521571 -1.112134 26 1 0 -2.915419 -1.472313 -2.274697 27 1 0 -3.871877 -0.787564 -0.970417 28 1 0 -2.674311 -2.632388 1.843915 29 1 0 -2.739257 -0.890923 1.996344 30 1 0 -1.253073 -1.749915 2.351581 31 1 0 -3.522233 2.780091 0.292142 32 1 0 -3.696564 1.063732 0.580981 33 1 0 -3.509086 1.667853 -1.059542 34 1 0 -1.061775 4.046425 -0.635702 35 1 0 -0.696720 2.962331 -1.957581 36 1 0 0.496591 3.260613 -0.692660 37 1 0 -1.171957 2.888140 2.315375 38 1 0 0.279329 1.945933 2.056072 39 1 0 -1.203473 1.157188 2.576145 40 1 0 5.537604 -0.617521 -0.692696 41 1 0 5.329118 -0.851223 1.041930 42 1 0 5.465195 0.782929 0.394634 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5571794 0.3064609 0.2391884 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1425.0399927899 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.67599099 A.U. after 10 cycles Convg = 0.7882D-08 -V/T = 2.0050 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000314167 0.009454794 -0.000173916 2 6 -0.000014928 -0.000167943 -0.000033168 3 7 0.000034018 -0.000002332 -0.000012921 4 6 0.000038447 0.000066651 0.000046563 5 6 -0.000149396 0.000452878 -0.000148401 6 6 -0.002071949 -0.013653883 0.000329627 7 6 0.008263147 0.002665251 0.000018154 8 14 -0.000053145 0.000185632 -0.000048092 9 6 0.000076198 -0.000016730 -0.000002111 10 6 -0.000021705 0.000045545 -0.000022407 11 6 -0.000020294 -0.000061062 -0.000030499 12 14 -0.005635206 0.001414585 -0.000134551 13 6 -0.000084069 -0.000035987 -0.000012025 14 6 -0.000021970 -0.000292722 0.000038555 15 6 -0.000023740 0.000015331 -0.000044535 16 6 0.000006641 -0.000003132 0.000002990 17 1 0.000003503 -0.000021949 0.000057730 18 1 0.000001114 0.000040556 0.000000249 19 1 -0.000002157 -0.000033891 0.000001642 20 1 0.000144825 0.000134473 -0.000156125 21 1 -0.000057301 -0.000118488 0.000090235 22 1 0.000029894 -0.000017731 -0.000032982 23 1 -0.000013518 0.000029303 -0.000000068 24 1 0.000002647 0.000026571 0.000034737 25 1 0.000003290 -0.000039832 0.000025866 26 1 0.000012024 0.000029312 0.000007366 27 1 -0.000047997 -0.000047488 -0.000008390 28 1 -0.000014079 0.000017054 -0.000011352 29 1 0.000007762 0.000027041 0.000014491 30 1 -0.000026838 0.000034786 -0.000026443 31 1 -0.000012619 0.000006583 0.000018291 32 1 -0.000010380 -0.000000895 -0.000007385 33 1 0.000014045 0.000023178 -0.000006076 34 1 -0.000018640 0.000001567 0.000007610 35 1 0.000048715 0.000042581 0.000007598 36 1 -0.000025661 -0.000172847 0.000216995 37 1 -0.000040898 0.000000674 -0.000042205 38 1 0.000018819 -0.000041031 0.000003733 39 1 -0.000023395 0.000013795 0.000033326 40 1 0.000001375 0.000000235 0.000002457 41 1 0.000000458 -0.000001776 -0.000001257 42 1 -0.000002871 0.000001344 -0.000003307 ------------------------------------------------------------------- Cartesian Forces: Max 0.013653883 RMS 0.001759680 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000301( 1) 3 N 2 -0.000079( 2) 1 -0.001412( 42) 4 C 3 0.000149( 3) 2 -0.000723( 43) 1 0.002937( 82) 0 5 C 4 0.000306( 4) 3 -0.000209( 44) 2 0.001276( 83) 0 6 C 1 -0.000166( 5) 2 -0.001655( 45) 3 0.003020( 84) 0 7 C 6 -0.000106( 6) 1 0.001437( 46) 2 0.001218( 85) 0 8 Si 7 -0.000017( 7) 6 0.000145( 47) 1 0.000245( 86) 0 9 C 8 -0.000038( 8) 7 -0.000269( 48) 6 -0.000090( 87) 0 10 C 8 -0.000019( 9) 7 0.000235( 49) 6 -0.000037( 88) 0 11 C 8 0.000062( 10) 7 0.000092( 50) 6 0.000178( 89) 0 12 Si 7 -0.000428( 11) 6 -0.001921( 51) 1 -0.019635( 90) 0 13 C 12 0.000008( 12) 7 -0.000037( 52) 6 0.000273( 91) 0 14 C 12 -0.000033( 13) 7 -0.001849( 53) 6 -0.000247( 92) 0 15 C 12 0.000020( 14) 7 -0.000113( 54) 6 -0.000140( 93) 0 16 C 3 0.000001( 15) 2 0.000013( 55) 1 0.000006( 94) 0 17 H 1 -0.000031( 16) 2 -0.000099( 56) 3 -0.000039( 95) 0 18 H 2 -0.000001( 17) 1 0.000002( 57) 6 -0.000070( 96) 0 19 H 4 0.000000( 18) 3 -0.000005( 58) 2 0.000061( 97) 0 20 H 5 0.000196( 19) 4 0.000156( 59) 3 -0.000243( 98) 0 21 H 7 -0.000011( 20) 6 -0.000185( 60) 1 0.000262( 99) 0 22 H 9 0.000010( 21) 8 -0.000028( 61) 7 0.000087( 100) 0 23 H 9 0.000011( 22) 8 -0.000058( 62) 7 0.000019( 101) 0 24 H 9 -0.000005( 23) 8 -0.000005( 63) 7 0.000083( 102) 0 25 H 10 0.000011( 24) 8 -0.000028( 64) 7 -0.000086( 103) 0 26 H 10 -0.000004( 25) 8 -0.000021( 65) 7 -0.000059( 104) 0 27 H 10 -0.000039( 26) 8 0.000043( 66) 7 -0.000097( 105) 0 28 H 11 0.000005( 27) 8 0.000045( 67) 7 -0.000020( 106) 0 29 H 11 0.000015( 28) 8 0.000001( 68) 7 -0.000053( 107) 0 30 H 11 0.000000( 29) 8 0.000101( 69) 7 0.000029( 108) 0 31 H 13 -0.000003( 30) 12 -0.000037( 70) 7 -0.000028( 109) 0 32 H 13 0.000012( 31) 12 0.000006( 71) 7 0.000002( 110) 0 33 H 13 -0.000004( 32) 12 0.000017( 72) 7 -0.000050( 111) 0 34 H 14 -0.000007( 33) 12 -0.000026( 73) 7 0.000027( 112) 0 35 H 14 0.000002( 34) 12 0.000126( 74) 7 0.000041( 113) 0 36 H 14 0.000182( 35) 12 -0.000152( 75) 7 0.000373( 114) 0 37 H 15 0.000006( 36) 12 0.000022( 76) 7 0.000111( 115) 0 38 H 15 0.000003( 37) 12 -0.000086( 77) 7 -0.000032( 116) 0 39 H 15 0.000010( 38) 12 0.000073( 78) 7 0.000041( 117) 0 40 H 16 0.000001( 39) 3 0.000004( 79) 2 0.000003( 118) 0 41 H 16 -0.000001( 40) 3 -0.000002( 80) 2 0.000003( 119) 0 42 H 16 -0.000001( 41) 3 -0.000006( 81) 2 0.000006( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.019634527 RMS 0.001875890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 7 out of a maximum of 130 on scan point 3 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 3 5 4 7 6 Trust test=-1.42D+00 RLast= 1.03D-01 DXMaxT set to 5.30D-02 Eigenvalues --- 0.00025 0.00286 0.00356 0.00441 0.00487 Eigenvalues --- 0.00607 0.00693 0.01398 0.02658 0.03626 Eigenvalues --- 0.04104 0.07301 0.07614 0.07734 0.07825 Eigenvalues --- 0.07876 0.07914 0.07967 0.08058 0.08154 Eigenvalues --- 0.08210 0.08345 0.08541 0.08748 0.09064 Eigenvalues --- 0.10171 0.10303 0.12110 0.12704 0.15696 Eigenvalues --- 0.16669 0.17231 0.17775 0.18322 0.18339 Eigenvalues --- 0.18610 0.19060 0.19486 0.19745 0.20073 Eigenvalues --- 0.20250 0.20467 0.20728 0.21759 0.22036 Eigenvalues --- 0.22890 0.23072 0.24243 0.25734 0.28196 Eigenvalues --- 0.29584 0.29887 0.30171 0.30247 0.30758 Eigenvalues --- 0.31034 0.31330 0.31643 0.31837 0.32243 Eigenvalues --- 0.32402 0.32547 0.32746 0.33119 0.33321 Eigenvalues --- 0.33646 0.33730 0.34125 0.34328 0.34797 Eigenvalues --- 0.34830 0.35142 0.35300 0.36395 0.37272 Eigenvalues --- 0.37632 0.38243 0.38299 0.38340 0.38390 Eigenvalues --- 0.38411 0.38466 0.38499 0.38515 0.38558 Eigenvalues --- 0.38596 0.38746 0.38814 0.39025 0.39156 Eigenvalues --- 0.39281 0.39295 0.39484 0.39640 0.39988 Eigenvalues --- 0.40626 0.40860 0.41091 0.41241 0.41317 Eigenvalues --- 0.41620 0.43134 0.43550 0.44549 0.45504 Eigenvalues --- 0.47155 0.47329 0.49076 0.50591 0.51830 Eigenvalues --- 0.55840 0.56835 0.61150 0.62859 0.69886 Eigenvalues --- 0.79596 1.98726 3.42527 24.156561000.00000 RFO step: Lambda=-7.92561278D-06. Quartic linear search produced a step of -0.71494. Maximum step size ( 0.053) exceeded in Quadratic search. -- Step size scaled by 0.914 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57754 -0.00030 -0.00003 0.00014 0.00011 2.57765 r2 2.53869 -0.00008 0.00004 -0.00010 -0.00006 2.53863 r3 2.54798 0.00015 0.00011 0.00001 0.00012 2.54809 r4 2.57073 0.00031 -0.00013 0.00002 -0.00011 2.57062 r5 2.65047 -0.00017 -0.00006 -0.00022 -0.00028 2.65019 r6 2.82995 -0.00011 -0.00055 0.00074 0.00019 2.83013 r7 3.65147 -0.00002 -0.00069 -0.00023 -0.00093 3.65055 r8 3.56712 -0.00004 -0.00015 0.00019 0.00004 3.56716 r9 3.55280 -0.00002 0.00012 0.00006 0.00018 3.55298 r10 3.56084 0.00006 0.00035 -0.00005 0.00030 3.56114 r11 3.69470 -0.00043 -0.00059 0.00004 -0.00055 3.69415 r12 3.54827 0.00001 -0.00004 -0.00008 -0.00012 3.54815 r13 3.56178 -0.00003 -0.00038 0.00017 -0.00021 3.56157 r14 3.55507 0.00002 0.00018 0.00000 0.00018 3.55525 r15 2.82456 0.00000 -0.00005 0.00004 -0.00001 2.82455 r16 2.01580 -0.00003 -0.00003 -0.00008 -0.00011 2.01569 r17 2.01959 0.00000 -0.00001 0.00001 0.00000 2.01959 r18 2.02110 0.00000 0.00001 -0.00002 0.00000 2.02109 r19 2.01820 0.00020 0.00026 0.00005 0.00032 2.01852 r20 2.07094 -0.00001 -0.00050 0.00008 -0.00042 2.07052 r21 2.05708 0.00001 -0.00007 -0.00001 -0.00008 2.05701 r22 2.05150 0.00001 0.00018 0.00003 0.00021 2.05171 r23 2.05684 0.00000 -0.00001 0.00000 -0.00001 2.05683 r24 2.05716 0.00001 0.00002 -0.00001 0.00001 2.05717 r25 2.05684 0.00000 -0.00004 0.00000 -0.00004 2.05680 r26 2.04873 -0.00004 0.00008 -0.00001 0.00007 2.04880 r27 2.05682 0.00001 0.00006 -0.00003 0.00003 2.05685 r28 2.05432 0.00001 0.00005 0.00004 0.00009 2.05441 r29 2.05597 0.00000 -0.00006 0.00003 -0.00002 2.05595 r30 2.05728 0.00000 0.00003 0.00000 0.00003 2.05731 r31 2.05175 0.00001 0.00001 0.00003 0.00004 2.05180 r32 2.05400 0.00000 -0.00005 -0.00002 -0.00007 2.05393 r33 2.05718 -0.00001 0.00000 -0.00001 -0.00001 2.05717 r34 2.05673 0.00000 -0.00001 0.00003 0.00001 2.05674 r35 2.05300 0.00018 0.00026 -0.00002 0.00023 2.05324 r36 2.05657 0.00001 -0.00007 0.00003 -0.00004 2.05652 r37 2.05578 0.00000 -0.00005 -0.00001 -0.00006 2.05571 r38 2.05368 0.00001 0.00015 0.00000 0.00016 2.05384 r39 2.03959 0.00000 0.00002 -0.00008 -0.00006 2.03953 r40 2.03655 0.00000 -0.00001 0.00001 0.00000 2.03654 r41 2.03960 0.00000 0.00000 0.00006 0.00007 2.03967 a1 2.12065 -0.00141 0.00022 0.00003 0.00025 2.12090 a2 2.08577 -0.00072 0.00001 0.00003 0.00004 2.08581 a3 2.11903 -0.00021 -0.00019 -0.00012 -0.00031 2.11872 a4 2.10793 -0.00165 -0.00024 -0.00004 -0.00027 2.10765 a5 2.14426 0.00144 0.00184 0.00072 0.00256 2.14682 a6 2.04771 0.00014 0.00090 0.00035 0.00124 2.04896 a7 1.90606 -0.00027 -0.00240 -0.00049 -0.00289 1.90317 a8 1.87804 0.00024 0.00022 0.00039 0.00061 1.87865 a9 1.95883 0.00009 0.00169 -0.00031 0.00138 1.96020 a10 1.89444 -0.00192 -0.00364 -0.00091 -0.00455 1.88989 a11 1.93153 -0.00004 0.00091 0.00029 0.00120 1.93274 a12 1.89745 -0.00185 -0.00323 0.00005 -0.00318 1.89427 a13 1.90540 -0.00011 -0.00085 -0.00019 -0.00104 1.90436 a14 2.11280 0.00001 0.00023 -0.00015 0.00009 2.11289 a15 2.06909 -0.00010 -0.00019 -0.00011 -0.00030 2.06880 a16 2.12321 0.00000 -0.00015 -0.00003 -0.00018 2.12303 a17 2.03475 -0.00001 0.00000 0.00005 0.00004 2.03479 a18 2.07480 0.00016 0.00025 0.00005 0.00030 2.07510 a19 1.85323 -0.00018 0.00129 -0.00086 0.00043 1.85366 a20 1.90372 -0.00003 0.00115 -0.00001 0.00114 1.90486 a21 1.99797 -0.00006 -0.00165 0.00009 -0.00156 1.99641 a22 1.93985 0.00000 0.00017 0.00011 0.00028 1.94013 a23 1.90618 -0.00003 -0.00052 -0.00016 -0.00067 1.90551 a24 1.94630 -0.00002 0.00121 0.00039 0.00160 1.94791 a25 1.98565 0.00004 -0.00061 -0.00021 -0.00083 1.98482 a26 1.91028 0.00005 -0.00069 0.00058 -0.00012 1.91017 a27 1.95754 0.00000 0.00027 -0.00059 -0.00032 1.95723 a28 1.98206 0.00010 0.00098 -0.00002 0.00097 1.98303 a29 1.89744 -0.00004 0.00007 -0.00003 0.00004 1.89747 a30 1.97538 0.00001 -0.00031 -0.00034 -0.00065 1.97473 a31 1.96074 0.00002 0.00024 0.00029 0.00053 1.96127 a32 1.90014 -0.00003 0.00118 -0.00010 0.00108 1.90122 a33 1.96434 0.00013 -0.00067 0.00007 -0.00060 1.96374 a34 1.97226 -0.00015 -0.00057 0.00016 -0.00040 1.97186 a35 1.91893 0.00002 0.00057 -0.00013 0.00044 1.91937 a36 1.95725 -0.00009 -0.00059 0.00016 -0.00043 1.95681 a37 1.96093 0.00007 -0.00002 -0.00001 -0.00003 1.96089 a38 1.90379 0.00000 0.00006 -0.00017 -0.00012 1.90367 a39 1.89938 0.00000 -0.00001 0.00001 0.00000 1.89938 a40 1.90388 -0.00001 0.00001 0.00012 0.00012 1.90400 d1 -0.00500 0.00294 0.00046 0.00014 0.00060 -0.00440 d2 0.00912 0.00128 -0.00100 -0.00037 -0.00137 0.00775 d3 -0.01996 0.00302 0.00232 0.00059 0.00291 -0.01705 d4 3.10731 0.00122 0.00283 -0.00040 0.00243 3.10974 d6 5.63099 -0.00009 -0.00583 -0.00405 -0.00988 5.62111 d7 3.60488 -0.00004 -0.00656 -0.00369 -0.01025 3.59463 d8 1.48010 0.00018 -0.00563 -0.00391 -0.00954 1.47056 d10 3.19838 0.00027 0.01128 -0.00106 0.01022 3.20860 d11 1.11954 -0.00025 0.00997 -0.00153 0.00843 1.12798 d12 5.32726 -0.00014 0.01004 -0.00103 0.00901 5.33628 d13 3.14542 0.00001 0.00028 -0.00236 -0.00208 3.14333 d14 3.14168 -0.00004 0.00033 -0.00026 0.00007 3.14175 d15 3.13214 -0.00007 0.00109 0.00040 0.00149 3.13363 d16 3.15857 0.00006 -0.00069 -0.00022 -0.00090 3.15767 d17 3.16014 -0.00024 -0.00082 0.00023 -0.00059 3.15955 d18 3.70461 0.00026 -0.00235 0.00455 0.00220 3.70680 d19 3.29524 0.00009 0.01350 0.00345 0.01695 3.31219 d20 1.20359 0.00002 0.01342 0.00357 0.01699 1.22058 d21 5.35051 0.00008 0.01459 0.00346 0.01805 5.36856 d22 3.02742 -0.00009 -0.02682 -0.00768 -0.03450 2.99292 d23 0.96792 -0.00006 -0.02712 -0.00777 -0.03489 0.93303 d24 5.11660 -0.00010 -0.02766 -0.00791 -0.03558 5.08102 d25 3.13592 -0.00002 -0.01120 0.00214 -0.00905 3.12687 d26 1.06503 -0.00005 -0.01066 0.00201 -0.00865 1.05638 d27 5.21898 0.00003 -0.01171 0.00281 -0.00890 5.21008 d28 3.19731 -0.00003 -0.00529 0.00610 0.00081 3.19812 d29 1.12237 0.00000 -0.00506 0.00635 0.00129 1.12365 d30 5.26393 -0.00005 -0.00499 0.00633 0.00134 5.26527 d31 2.97931 0.00003 0.00980 0.00794 0.01773 2.99704 d32 0.91548 0.00004 0.00928 0.00794 0.01722 0.93270 d33 5.04740 0.00037 0.01060 0.00785 0.01845 5.06586 d34 3.13628 0.00011 0.02116 0.00066 0.02181 3.15810 d35 1.06026 -0.00003 0.02053 0.00075 0.02129 1.08155 d36 5.21861 0.00004 0.02109 0.00061 0.02170 5.24031 d37 2.09844 0.00000 -0.00405 0.02689 0.02284 2.12127 d38 6.29519 0.00000 -0.00409 0.02757 0.02348 6.31868 d39 4.20819 0.00001 -0.00394 0.02681 0.02287 4.23107 d5 5.71221 0.00024 0.00171 0.00311 0.00482 5.71703 d9 1.83260 -0.01963 0.00000 0.00000 0.00000 1.83260 Item Value Threshold Converged? Maximum Force 0.003020 0.002500 NO RMS Force 0.000556 0.001667 YES Maximum Displacement 0.035576 0.010000 NO RMS Displacement 0.008865 0.006667 NO Predicted change in Energy=-1.204763D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.364033( 1) 3 3 N 2 1.343385( 2) 1 121.519( 42) 4 4 C 3 1.348393( 3) 2 119.508( 43) 1 -0.252( 82) 0 5 5 C 4 1.360314( 4) 3 121.394( 44) 2 0.444( 83) 0 6 6 C 1 1.402419( 5) 2 120.760( 45) 3 -0.977( 84) 0 7 7 C 6 1.497642( 6) 1 123.004( 46) 2 178.175( 85) 0 8 8 Si 7 1.931786( 7) 6 117.396( 47) 1 327.562( 86) 0 9 9 C 8 1.887662( 8) 7 109.044( 48) 6 322.066( 87) 0 10 10 C 8 1.880156( 9) 7 107.639( 49) 6 205.957( 88) 0 11 11 C 8 1.884474( 10) 7 112.311( 50) 6 84.257( 89) 0 12 12 Si 7 1.954859( 11) 6 108.283( 51) 1 105.000( 90) 0 13 13 C 12 1.877600( 12) 7 110.738( 52) 6 183.839( 91) 0 14 14 C 12 1.884703( 13) 7 108.533( 53) 6 64.628( 92) 0 15 15 C 12 1.881357( 14) 7 109.112( 54) 6 305.746( 93) 0 16 16 C 3 1.494687( 15) 2 121.059( 55) 1 180.100( 94) 0 17 17 H 1 1.066657( 16) 2 118.533( 56) 3 180.009( 95) 0 18 18 H 2 1.068720( 17) 1 121.641( 57) 6 179.544( 96) 0 19 19 H 4 1.069517( 18) 3 116.585( 58) 2 180.921( 97) 0 20 20 H 5 1.068153( 19) 4 118.894( 59) 3 181.029( 98) 0 21 21 H 7 1.095674( 20) 6 106.207( 60) 1 212.384( 99) 0 22 22 H 9 1.088522( 21) 8 109.141( 61) 7 189.775(100) 0 23 23 H 9 1.085717( 22) 8 114.386( 62) 7 69.934(101) 0 24 24 H 9 1.088429( 23) 8 111.161( 63) 7 307.596(102) 0 25 25 H 10 1.088606( 24) 8 109.178( 64) 7 171.482(103) 0 26 26 H 10 1.088411( 25) 8 111.607( 65) 7 53.459(104) 0 27 27 H 10 1.084178( 26) 8 113.722( 66) 7 291.121(105) 0 28 28 H 11 1.088440( 27) 8 109.444( 67) 7 179.156(106) 0 29 29 H 11 1.087145( 28) 8 112.141( 68) 7 60.526(107) 0 30 30 H 11 1.087962( 29) 8 113.619( 69) 7 298.516(108) 0 31 31 H 13 1.088682( 30) 12 108.717( 70) 7 183.239(109) 0 32 32 H 13 1.085763( 31) 12 113.144( 71) 7 64.381(110) 0 33 33 H 13 1.086895( 32) 12 112.372( 72) 7 301.678(111) 0 34 34 H 14 1.088606( 33) 12 108.932( 73) 7 171.718(112) 0 35 35 H 14 1.088379( 34) 12 112.514( 74) 7 53.440(113) 0 36 36 H 14 1.086526( 35) 12 112.979( 75) 7 290.252(114) 0 37 37 H 15 1.088266( 36) 12 109.972( 76) 7 180.946(115) 0 38 38 H 15 1.087837( 37) 12 112.117( 77) 7 61.968(116) 0 39 39 H 15 1.086847( 38) 12 112.351( 78) 7 300.248(117) 0 40 40 H 16 1.079275( 39) 3 109.072( 79) 2 121.540(118) 0 41 41 H 16 1.077692( 40) 3 108.826( 80) 2 362.034(119) 0 42 42 H 16 1.079347( 41) 3 109.091( 81) 2 242.422(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.364033 3 7 0 1.145195 0.000000 2.066323 4 6 0 2.324828 -0.005159 1.413175 5 6 0 2.382316 -0.001390 0.054082 6 6 0 1.204952 0.020542 -0.717251 7 6 0 1.264592 -0.018443 -2.213197 8 14 0 -0.114918 -1.010454 -3.132253 9 6 0 -0.520303 -2.564742 -2.140729 10 6 0 0.588903 -1.568298 -4.784050 11 6 0 -1.676168 0.011490 -3.395637 12 14 0 1.709038 1.773367 -2.856124 13 6 0 1.687639 1.830664 -4.732727 14 6 0 3.442047 2.211439 -2.258735 15 6 0 0.479362 3.006095 -2.143534 16 6 0 1.133214 -0.002229 3.560961 17 1 0 -0.937101 0.000145 -0.509509 18 1 0 -0.909822 -0.008264 1.924674 19 1 0 3.206761 -0.020299 2.018017 20 1 0 3.338203 -0.022521 -0.422135 21 1 0 2.182848 -0.558856 -2.468657 22 1 0 -1.165253 -3.209277 -2.735282 23 1 0 -1.035376 -2.376993 -1.203590 24 1 0 0.380019 -3.133922 -1.916829 25 1 0 -0.110686 -2.255133 -5.257226 26 1 0 1.526591 -2.106558 -4.658928 27 1 0 0.761583 -0.756149 -5.481215 28 1 0 -2.414228 -0.585235 -3.928449 29 1 0 -1.489131 0.897884 -3.996643 30 1 0 -2.143975 0.339249 -2.469682 31 1 0 1.994804 2.824009 -5.055441 32 1 0 0.703789 1.647920 -5.154065 33 1 0 2.381024 1.120828 -5.176226 34 1 0 3.754455 3.140625 -2.732103 35 1 0 4.178842 1.457031 -2.528127 36 1 0 3.492559 2.372935 -1.185466 37 1 0 0.704048 4.007217 -2.506294 38 1 0 0.520158 3.043857 -1.057119 39 1 0 -0.544389 2.782262 -2.431753 40 1 0 1.664732 -0.871621 3.916603 41 1 0 0.111099 -0.039859 3.900497 42 1 0 1.601748 0.901763 3.919103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364033 0.000000 3 N 2.362449 1.343385 0.000000 4 C 2.720646 2.325353 1.348393 0.000000 5 C 2.382930 2.718713 2.362115 1.360314 0.000000 6 C 1.402419 2.405010 2.784292 2.406969 1.407701 7 C 2.549073 3.794221 4.281226 3.778208 2.527875 8 Si 3.293211 4.609861 5.443721 5.255844 4.172184 9 C 3.381026 4.374011 5.201065 5.222688 4.451198 10 C 5.068876 6.372228 7.049584 6.622872 5.392500 11 C 3.786822 5.046200 6.147620 6.255632 5.326539 12 Si 3.771350 4.886242 5.262436 4.665755 3.474531 13 C 5.347725 6.585586 7.062058 6.445802 5.172285 14 C 4.673332 5.464668 5.373279 4.432201 3.371760 15 C 3.723054 4.644289 5.215634 5.012343 4.182788 16 C 3.736927 2.471977 1.494687 2.456204 3.722695 17 H 1.066657 2.094831 3.312230 3.786413 3.366922 18 H 2.128900 1.068720 2.059909 3.274844 3.786467 19 H 3.788947 3.272831 2.062232 1.069517 2.130048 20 H 3.364863 3.786094 3.316959 2.096567 1.068153 21 H 3.342367 4.445972 4.685627 3.923692 2.591287 22 H 4.374819 5.334947 6.220373 6.297360 5.536817 23 H 2.858448 3.648943 4.593182 4.874836 4.348085 24 H 3.693253 4.553015 5.125668 4.965921 4.207903 25 H 5.721565 6.995638 7.765130 7.449051 6.285254 26 H 5.336073 6.560803 7.057766 6.474836 5.232252 27 H 5.585292 6.928866 7.595015 7.109172 5.816867 28 H 4.647979 5.846483 6.996376 7.164362 6.261650 29 H 4.358539 5.635651 6.671239 6.680412 5.674960 30 H 3.288016 4.405575 5.613294 5.930042 5.193527 31 H 6.124684 7.291359 7.708203 7.067963 5.851519 32 H 5.456679 6.759923 7.419197 6.963410 5.715109 33 H 5.806793 7.049859 7.432230 6.685148 5.349345 34 H 5.605697 6.382616 6.300529 5.396584 4.417901 35 H 5.096772 5.893604 5.695167 4.594478 3.467319 36 H 4.385672 4.932417 4.659943 3.711046 2.899403 37 H 4.778596 5.615416 6.096001 5.838521 5.043911 38 H 3.263913 3.923978 4.405863 4.319223 3.738439 39 H 3.735072 4.737651 5.552330 5.548477 4.742751 40 H 4.344057 3.169648 2.110255 2.730134 4.023841 41 H 3.902282 2.539209 2.105976 3.329950 4.467081 42 H 4.328758 3.147564 2.110548 2.761345 4.045165 6 7 8 9 10 6 C 0.000000 7 C 1.497642 0.000000 8 Si 2.938919 1.931786 0.000000 9 C 3.418550 3.110424 1.887662 0.000000 10 C 4.409397 3.076993 1.880156 3.034861 0.000000 11 C 3.933788 3.169721 1.884474 3.089949 3.090949 12 Si 2.810921 1.954859 3.339570 4.929598 4.017254 13 C 4.430979 3.153759 3.725947 5.559951 3.572505 14 C 3.490100 3.117012 4.878077 6.206936 5.366941 15 C 3.387373 3.125583 4.178924 5.659820 5.282934 16 C 4.278874 5.775675 6.882839 6.466055 8.508117 17 H 2.152199 2.783945 2.928495 3.068101 4.802125 18 H 3.384208 4.674415 5.216203 4.818175 7.048891 19 H 3.389778 4.655663 6.207998 6.136804 7.451013 20 H 2.153999 2.740034 4.499422 4.929962 5.382785 21 H 2.087919 1.095674 2.433933 3.382032 2.986750 22 H 4.485760 4.044519 2.468929 1.088522 3.157107 23 H 3.317192 3.445565 2.536614 1.085717 4.013971 24 H 3.474211 3.252155 2.496264 1.088429 3.273495 25 H 5.246043 4.019985 2.462672 3.158512 1.088606 26 H 4.490526 3.226526 2.495342 3.277352 1.088411 27 H 4.847182 3.387796 2.520028 4.009125 1.084178 28 H 4.876189 4.098421 2.470135 3.271290 3.273723 29 H 4.333846 3.406365 2.505471 4.046334 3.319682 30 H 3.793138 3.436867 2.525425 3.343304 4.057543 31 H 5.225245 4.085474 4.780449 6.622684 4.619802 32 H 4.752351 3.426364 3.438743 5.322134 3.239470 33 H 4.740910 3.365100 3.866512 5.587071 3.255288 34 H 4.504943 4.055662 5.688904 7.153635 6.033669 35 H 3.766536 3.281624 4.988970 6.197313 5.208595 36 H 3.314533 3.426187 5.315185 6.433991 6.075717 37 H 4.398313 4.075052 5.122456 6.695021 6.023935 38 H 3.118475 3.356841 4.598581 5.806303 5.930153 39 H 3.691451 3.341276 3.880701 5.354972 5.073955 40 H 4.741303 6.201812 7.271368 6.658251 8.794551 41 H 4.745920 6.221596 7.103007 6.578002 8.830956 42 H 4.736009 6.210118 7.505008 7.296665 9.103402 11 12 13 14 15 11 C 0.000000 12 Si 3.854206 0.000000 13 C 4.051223 1.877600 0.000000 14 C 5.685812 1.884703 3.056726 0.000000 15 C 3.896374 1.881357 3.089577 3.069569 0.000000 16 C 7.502471 6.683060 8.511882 6.640775 6.482191 17 H 2.979276 3.956383 5.298644 5.208315 3.702991 18 H 5.375257 5.734864 7.378987 6.431699 5.250382 19 H 7.290518 5.405336 7.162844 4.829763 5.823768 20 H 5.829819 3.435651 4.973918 2.893865 4.506518 21 H 4.009563 2.411202 3.328821 3.050276 3.964398 22 H 3.327227 5.753511 6.126155 7.130110 6.456452 23 H 3.304623 5.242915 6.129763 6.497258 5.670587 24 H 4.038366 5.170112 5.855448 6.169749 6.145004 25 H 3.324730 5.030458 4.494754 6.446948 6.141967 26 H 4.042240 4.282197 3.941206 5.298585 5.793368 27 H 3.298717 3.766593 2.847703 5.135742 5.037284 28 H 1.088440 4.869723 4.827913 6.701141 4.945345 29 H 1.087145 3.506500 3.391720 5.390944 3.428343 30 H 1.087962 4.129375 4.693288 5.895188 3.755041 31 H 4.913375 2.454080 1.088682 3.208009 3.287692 32 H 3.381445 2.511334 1.085763 4.024743 3.310333 33 H 4.567487 2.502048 1.086895 3.290434 4.045710 34 H 6.302653 2.463434 3.160731 1.088606 3.330277 35 H 6.092890 2.511490 3.347529 1.088379 4.029102 36 H 6.097296 2.516252 4.016821 1.086526 3.224615 37 H 4.735208 2.474362 3.265246 3.283709 1.088266 38 H 4.414496 2.502798 4.042888 3.267145 1.087837 39 H 3.144388 2.505172 3.343944 4.030812 1.086847 40 H 8.087666 7.271021 9.061665 7.127335 7.291573 41 H 7.512026 7.175871 8.973120 7.355249 6.778183 42 H 8.064909 6.831904 8.701977 6.577814 6.514871 16 17 18 19 20 16 C 0.000000 17 H 4.566721 0.000000 18 H 2.617531 2.434351 0.000000 19 H 2.584685 4.853905 4.117658 0.000000 20 H 4.552740 4.276257 4.853188 2.443691 0.000000 21 H 6.145556 3.726235 5.400845 4.633431 2.410550 22 H 7.430396 3.912353 5.659233 7.202634 5.982239 23 H 5.748324 2.478344 3.925898 5.824816 5.028161 24 H 6.354604 3.679366 5.117673 5.759178 4.545964 25 H 9.186038 5.320720 7.567479 8.302355 6.344880 26 H 8.494088 5.265516 7.326852 7.194236 5.057229 27 H 9.081159 5.308047 7.628900 7.922048 5.724637 28 H 8.307557 3.770109 6.070847 8.202141 6.760277 29 H 8.050110 3.642908 6.018198 7.685740 6.076793 30 H 6.872061 2.326760 4.577583 6.992788 5.863241 31 H 9.108915 6.102112 8.073452 7.719633 5.601337 32 H 8.880263 5.194187 7.446827 7.777312 5.667598 33 H 8.897006 5.834734 7.907420 7.330834 4.982451 34 H 7.506736 6.067391 7.304557 5.731932 3.938871 35 H 6.962922 5.689481 6.918744 4.877998 2.707572 36 H 5.808311 5.070398 5.892710 4.008934 2.518870 37 H 7.285013 4.768348 6.193718 6.553918 5.246072 38 H 5.566070 3.418722 4.500153 5.105227 4.212749 39 H 6.817651 3.404323 5.186428 6.459560 5.194217 40 H 1.079275 5.207684 3.367713 2.589832 4.727169 41 H 1.077692 4.533043 2.224220 3.623153 5.394409 42 H 1.079347 5.183751 3.333749 2.653374 4.766123 21 22 23 24 25 21 H 0.000000 22 H 4.278505 0.000000 23 H 3.906787 1.748041 0.000000 24 H 3.191500 1.750260 1.756416 0.000000 25 H 3.989207 2.895290 4.159551 3.488741 0.000000 26 H 2.761040 3.487467 4.310009 3.144712 1.749489 27 H 3.336828 4.155800 4.914699 4.301656 1.748707 28 H 4.823359 3.141525 3.540690 4.283718 3.140145 29 H 4.235595 4.308676 4.328031 4.906609 3.664791 30 H 4.419049 3.690592 3.195301 4.328869 4.316884 31 H 4.262698 7.195112 7.146270 6.924981 5.501954 32 H 3.777419 5.739005 5.901768 5.783644 3.988462 33 H 3.192419 6.106070 6.299871 5.721065 4.196701 34 H 4.028090 8.032732 7.464780 7.170874 7.101392 35 H 2.837486 7.097654 6.606224 5.990124 6.295093 36 H 3.457936 7.433588 6.562342 6.367753 7.140141 37 H 4.799717 7.458183 6.743943 7.172749 6.888283 38 H 4.211475 6.690181 5.641520 6.238886 6.791036 39 H 4.313033 6.031263 5.326102 6.010068 5.791955 40 H 6.413876 7.597435 5.981062 6.387286 9.445917 41 H 6.717710 7.463769 5.729599 6.594454 9.424464 42 H 6.578341 8.296854 6.629227 7.199826 9.854108 26 27 28 29 30 26 H 0.000000 27 H 1.756417 0.000000 28 H 4.286966 3.539218 0.000000 29 H 4.308117 3.163145 1.749313 0.000000 30 H 4.924208 4.325678 1.748058 1.752856 0.000000 31 H 4.968596 3.810466 5.686178 4.119322 5.476282 32 H 3.875341 2.426914 4.026306 2.590575 4.126535 33 H 3.378413 2.497729 5.240424 4.052064 5.330277 34 H 6.017388 5.630252 7.305198 5.841588 6.535139 35 H 4.926856 5.029567 7.042749 5.881760 6.421126 36 H 5.999652 5.975186 7.152961 5.907261 6.128262 37 H 6.533655 5.616325 5.730339 4.086457 4.643981 38 H 6.364960 5.837033 5.479550 4.157313 4.050660 39 H 5.757589 4.850271 4.132364 2.625319 2.920347 40 H 8.665096 9.441821 8.846737 8.700429 7.533730 41 H 8.918443 9.431474 8.244216 8.112023 6.768180 42 H 9.090559 9.582303 8.939983 8.497800 7.427210 31 32 33 34 35 31 H 0.000000 32 H 1.749181 0.000000 33 H 1.750594 1.758247 0.000000 34 H 2.931641 4.171406 3.455377 0.000000 35 H 3.609151 4.359814 3.218324 1.748199 0.000000 36 H 4.174140 4.904351 4.327753 1.746432 1.764257 37 H 3.092601 3.546403 4.274578 3.179143 4.310234 38 H 4.267258 4.332128 4.912016 3.643571 4.250629 39 H 3.651435 3.202446 4.341720 4.324198 4.906570 40 H 9.708975 9.463007 9.336084 8.041788 7.299172 41 H 9.589521 9.229571 9.427971 8.208587 7.753348 42 H 9.186510 9.147976 9.131280 7.340654 6.965380 36 37 38 39 40 36 H 0.000000 37 H 3.491598 0.000000 38 H 3.049881 1.749853 0.000000 39 H 4.244729 1.750618 1.758213 0.000000 40 H 6.316581 8.122781 6.432645 7.650666 0.000000 41 H 6.566800 7.601143 5.852742 6.963578 1.762346 42 H 5.638807 7.192735 5.524599 6.962439 1.774503 41 42 41 H 0.000000 42 H 1.763245 0.000000 Interatomic angles: C1-C2-N3=121.5187 C2-N3-C4=119.5083 N3-C4-C5=121.3937 C2-C1-C6=120.7597 C1-C6-C7=123.0037 C6-C7-Si8=117.3965 C7-Si8-C9=109.0438 C7-Si8-C10=107.6385 C9-Si8-C10=107.311 C7-Si8-C11=112.3114 C9-Si8-C11=109.9998 C10-Si8-C11=110.38 C6-C7-Si12=108.2828 Si8-C7-Si12=118.462 C7-Si12-C13=110.7378 C7-Si12-C14=108.5334 C13-Si12-C14=108.6742 C7-Si12-C15=109.1117 C13-Si12-C15=110.5557 C14-Si12-C15=109.1868 C2-N3-C16=121.0594 C4-N3-C16=119.4314 C2-C1-H17=118.5333 C6-C1-H17=120.6996 C1-C2-H18=121.6407 N3-C2-H18=116.8387 N3-C4-H19=116.5848 C5-C4-H19=122.0197 C4-C5-H20=118.8944 C6-C7-H21=106.2067 Si8-C7-H21=103.5488 Si12-C7-H21=100.6533 Si8-C9-H22=109.1406 Si8-C9-H23=114.3859 H22-C9-H23=107.0234 Si8-C9-H24=111.1613 H22-C9-H24=107.0268 H23-C9-H24=107.7756 Si8-C10-H25=109.1776 Si8-C10-H26=111.6069 H25-C10-H26=106.9539 Si8-C10-H27=113.722 H25-C10-H27=107.1862 H26-C10-H27=107.8882 Si8-C11-H28=109.4445 Si8-C11-H29=112.141 H28-C11-H29=107.0402 Si8-C11-H30=113.619 H28-C11-H30=106.8711 H29-C11-H30=107.3889 Si12-C13-H31=108.7172 Si12-C13-H32=113.1439 H31-C13-H32=107.1096 Si12-C13-H33=112.3724 H31-C13-H33=107.1543 H32-C13-H33=108.0475 Si12-C14-H34=108.9321 Si12-C14-H35=112.5141 H34-C14-H35=106.8422 Si12-C14-H36=112.9791 H34-C14-H36=106.8175 H35-C14-H36=108.4243 Si12-C15-H37=109.9721 Si12-C15-H38=112.1172 H37-C15-H38=107.0512 Si12-C15-H39=112.351 H37-C15-H39=107.1896 H38-C15-H39=107.8975 N3-C16-H40=109.0723 N3-C16-H41=108.8264 H40-C16-H41=109.5807 N3-C16-H42=109.0913 H40-C16-H42=110.5818 H41-C16-H42=109.6582 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.436469 -0.806159 0.718103 2 6 0 2.791983 -0.847377 0.864628 3 7 0 3.608584 -0.173912 0.037409 4 6 0 3.081995 0.557302 -0.965683 5 6 0 1.737193 0.636237 -1.154706 6 6 0 0.847739 -0.037233 -0.296258 7 6 0 -0.631070 0.013179 -0.527586 8 14 0 -1.646355 -1.583952 -0.140073 9 6 0 -0.638780 -3.094590 -0.655857 10 6 0 -3.191822 -1.550260 -1.210299 11 6 0 -2.112166 -1.711204 1.681484 12 14 0 -1.297997 1.725671 0.138784 13 6 0 -3.167467 1.814915 -0.011216 14 6 0 -0.542828 3.106895 -0.897578 15 6 0 -0.768278 1.937517 1.931553 16 6 0 5.092737 -0.228114 0.206057 17 1 0 0.833008 -1.359102 1.402095 18 1 0 3.255163 -1.422789 1.636980 19 1 0 3.775095 1.061986 -1.605037 20 1 0 1.363900 1.213690 -1.972111 21 1 0 -0.767416 0.148603 -1.606276 22 1 0 -1.269819 -3.979892 -0.601922 23 1 0 0.231358 -3.286203 -0.035434 24 1 0 -0.299429 -3.007384 -1.686349 25 1 0 -3.706157 -2.505979 -1.125891 26 1 0 -2.948038 -1.412839 -2.262118 27 1 0 -3.900312 -0.779253 -0.929174 28 1 0 -2.693477 -2.616871 1.844411 29 1 0 -2.726681 -0.875411 2.006610 30 1 0 -1.254033 -1.762579 2.348289 31 1 0 -3.497398 2.800134 0.313926 32 1 0 -3.680592 1.085657 0.608274 33 1 0 -3.506980 1.685018 -1.035520 34 1 0 -1.019277 4.048877 -0.631629 35 1 0 -0.702980 2.962660 -1.964403 36 1 0 0.522296 3.233401 -0.724241 37 1 0 -1.146875 2.880092 2.322116 38 1 0 0.314019 1.959435 2.038982 39 1 0 -1.151552 1.147391 2.571896 40 1 0 5.537193 -0.607105 -0.701500 41 1 0 5.325768 -0.888293 1.025374 42 1 0 5.459830 0.763435 0.422999 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5580980 0.3066757 0.2394000 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1425.5024031765 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.67601636 A.U. after 10 cycles Convg = 0.7075D-08 -V/T = 2.0050 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000293376 0.008763676 -0.000247785 2 6 -0.000005189 0.000025393 0.000010716 3 7 0.000044335 0.000006061 -0.000003262 4 6 -0.000013854 -0.000011182 0.000008153 5 6 0.000012211 -0.000057863 0.000001683 6 6 -0.001761212 -0.012765316 0.000297183 7 6 0.007577962 0.002757259 0.000189590 8 14 -0.000015702 0.000013567 0.000005656 9 6 -0.000002557 0.000011752 0.000004686 10 6 0.000001330 -0.000012993 -0.000000753 11 6 -0.000008157 0.000000634 -0.000006259 12 14 -0.005506854 0.001262516 -0.000263276 13 6 0.000025876 0.000007210 0.000004341 14 6 -0.000001773 0.000045227 0.000000723 15 6 0.000002466 0.000014392 -0.000006799 16 6 -0.000027986 -0.000001962 0.000000986 17 1 -0.000002361 -0.000013082 -0.000008267 18 1 -0.000002929 -0.000006280 0.000004428 19 1 -0.000002020 0.000007201 -0.000004659 20 1 -0.000017666 -0.000010296 0.000012627 21 1 -0.000022259 -0.000066789 0.000009442 22 1 -0.000003433 0.000003351 0.000005311 23 1 0.000000966 0.000010322 0.000015294 24 1 0.000001503 -0.000001549 -0.000004103 25 1 0.000004261 0.000001116 0.000000478 26 1 0.000003450 0.000000709 -0.000003465 27 1 -0.000000722 0.000005820 0.000001568 28 1 0.000004779 -0.000003064 -0.000006749 29 1 -0.000005767 -0.000010813 0.000003314 30 1 0.000001696 0.000002940 -0.000000601 31 1 -0.000002760 -0.000000947 -0.000003533 32 1 0.000005502 -0.000004871 0.000004982 33 1 -0.000000005 0.000001561 -0.000001310 34 1 0.000004244 0.000000414 0.000003964 35 1 -0.000004542 -0.000005718 -0.000005049 36 1 -0.000001233 0.000019992 -0.000026289 37 1 -0.000000155 0.000002105 0.000000987 38 1 -0.000003103 -0.000004235 0.000000797 39 1 0.000016994 0.000014041 0.000006064 40 1 0.000001542 0.000004299 -0.000001978 41 1 -0.000006869 0.000000433 0.000003465 42 1 0.000003370 -0.000005030 -0.000002299 ------------------------------------------------------------------- Cartesian Forces: Max 0.012765316 RMS 0.001643085 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000030( 1) 3 N 2 0.000002( 2) 1 0.000118( 42) 4 C 3 -0.000027( 3) 2 0.000002( 43) 1 -0.000332( 82) 0 5 C 4 -0.000015( 4) 3 -0.000004( 44) 2 -0.000149( 83) 0 6 C 1 0.000024( 5) 2 0.000164( 45) 3 -0.000305( 84) 0 7 C 6 0.000048( 6) 1 -0.000155( 46) 2 -0.000093( 85) 0 8 Si 7 -0.000005( 7) 6 -0.000133( 47) 1 0.000062( 86) 0 9 C 8 -0.000008( 8) 7 -0.000080( 48) 6 0.000084( 87) 0 10 C 8 0.000007( 9) 7 -0.000021( 49) 6 0.000004( 88) 0 11 C 8 0.000002( 10) 7 0.000072( 50) 6 0.000013( 89) 0 12 Si 7 0.000090( 11) 6 0.000149( 51) 1 -0.019853( 90) 0 13 C 12 -0.000005( 12) 7 0.000023( 52) 6 -0.000088( 91) 0 14 C 12 0.000002( 13) 7 0.000233( 53) 6 -0.000008( 92) 0 15 C 12 0.000007( 14) 7 0.000100( 54) 6 0.000053( 93) 0 16 C 3 0.000000( 15) 2 -0.000075( 55) 1 0.000002( 94) 0 17 H 1 0.000006( 16) 2 0.000012( 56) 3 -0.000023( 95) 0 18 H 2 0.000005( 17) 1 0.000004( 57) 6 0.000011( 96) 0 19 H 4 -0.000004( 18) 3 0.000005( 58) 2 -0.000013( 97) 0 20 H 5 -0.000021( 19) 4 -0.000007( 59) 3 0.000019( 98) 0 21 H 7 0.000012( 20) 6 -0.000026( 60) 1 0.000137( 99) 0 22 H 9 -0.000003( 21) 8 0.000004( 61) 7 -0.000012( 100) 0 23 H 9 0.000015( 22) 8 -0.000015( 62) 7 -0.000016( 101) 0 24 H 9 0.000001( 23) 8 -0.000004( 63) 7 -0.000008( 102) 0 25 H 10 -0.000004( 24) 8 0.000004( 64) 7 -0.000002( 103) 0 26 H 10 0.000002( 25) 8 0.000007( 65) 7 -0.000005( 104) 0 27 H 10 0.000003( 26) 8 -0.000010( 66) 7 0.000001( 105) 0 28 H 11 0.000002( 27) 8 -0.000011( 67) 7 -0.000013( 106) 0 29 H 11 -0.000012( 28) 8 0.000006( 68) 7 0.000008( 107) 0 30 H 11 0.000000( 29) 8 0.000001( 69) 7 0.000006( 108) 0 31 H 13 -0.000001( 30) 12 0.000008( 70) 7 -0.000004( 109) 0 32 H 13 -0.000006( 31) 12 -0.000006( 71) 7 -0.000011( 110) 0 33 H 13 0.000000( 32) 12 0.000003( 72) 7 -0.000002( 111) 0 34 H 14 0.000000( 33) 12 0.000012( 73) 7 0.000003( 112) 0 35 H 14 0.000002( 34) 12 -0.000018( 74) 7 0.000002( 113) 0 36 H 14 -0.000023( 35) 12 0.000009( 75) 7 -0.000044( 114) 0 37 H 15 0.000002( 36) 12 0.000003( 76) 7 -0.000002( 115) 0 38 H 15 0.000001( 37) 12 -0.000001( 77) 7 -0.000010( 116) 0 39 H 15 -0.000021( 38) 12 0.000018( 78) 7 -0.000009( 117) 0 40 H 16 -0.000003( 39) 3 -0.000002( 79) 2 0.000007( 118) 0 41 H 16 0.000008( 40) 3 0.000002( 80) 2 -0.000001( 119) 0 42 H 16 -0.000004( 41) 3 -0.000003( 81) 2 -0.000010( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.019853052 RMS 0.001813440 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 8 out of a maximum of 130 on scan point 3 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 3 5 4 7 6 8 Trust test= 5.75D-01 RLast= 5.68D-02 DXMaxT set to 5.30D-02 Eigenvalues --- 0.00000 0.00266 0.00310 0.00399 0.00477 Eigenvalues --- 0.00560 0.00708 0.01257 0.02706 0.03622 Eigenvalues --- 0.04102 0.07249 0.07613 0.07733 0.07826 Eigenvalues --- 0.07876 0.07915 0.07967 0.08058 0.08160 Eigenvalues --- 0.08206 0.08354 0.08561 0.08754 0.09065 Eigenvalues --- 0.10168 0.10324 0.12114 0.12698 0.15687 Eigenvalues --- 0.16682 0.17238 0.17777 0.18322 0.18361 Eigenvalues --- 0.18611 0.19079 0.19489 0.19746 0.20072 Eigenvalues --- 0.20259 0.20468 0.20762 0.21762 0.22045 Eigenvalues --- 0.22946 0.23088 0.24242 0.25728 0.28196 Eigenvalues --- 0.29603 0.29895 0.30172 0.30250 0.30848 Eigenvalues --- 0.31031 0.31332 0.31646 0.31855 0.32252 Eigenvalues --- 0.32413 0.32552 0.32749 0.33145 0.33340 Eigenvalues --- 0.33650 0.33731 0.34125 0.34335 0.34800 Eigenvalues --- 0.34881 0.35143 0.35293 0.36396 0.37278 Eigenvalues --- 0.37632 0.38245 0.38299 0.38340 0.38391 Eigenvalues --- 0.38411 0.38466 0.38501 0.38515 0.38557 Eigenvalues --- 0.38596 0.38746 0.38815 0.39025 0.39157 Eigenvalues --- 0.39286 0.39297 0.39485 0.39661 0.40032 Eigenvalues --- 0.40627 0.40862 0.41095 0.41241 0.41317 Eigenvalues --- 0.41620 0.43143 0.43557 0.44559 0.45754 Eigenvalues --- 0.47220 0.47352 0.49079 0.50808 0.51837 Eigenvalues --- 0.55898 0.56879 0.61164 0.62894 0.69884 Eigenvalues --- 0.79608 1.99218 3.42568 24.156641000.00000 RFO step: Lambda=-1.28699587D-06. Quartic linear search produced a step of 0.13377. Maximum step size ( 0.053) exceeded in Quadratic search. -- Step size scaled by 0.622 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57765 0.00003 0.00002 -0.00002 0.00000 2.57765 r2 2.53863 0.00000 -0.00002 0.00001 -0.00001 2.53862 r3 2.54809 -0.00003 0.00000 -0.00001 -0.00002 2.54808 r4 2.57062 -0.00001 0.00001 0.00001 0.00002 2.57064 r5 2.65019 0.00002 -0.00003 0.00004 0.00001 2.65020 r6 2.83013 0.00005 0.00013 -0.00010 0.00003 2.83017 r7 3.65055 0.00000 0.00001 0.00007 0.00008 3.65062 r8 3.56716 -0.00001 0.00003 -0.00001 0.00002 3.56718 r9 3.55298 0.00001 0.00000 0.00007 0.00008 3.55306 r10 3.56114 0.00000 -0.00003 -0.00007 -0.00010 3.56104 r11 3.69415 0.00009 0.00004 0.00011 0.00015 3.69429 r12 3.54815 0.00000 -0.00001 0.00000 -0.00001 3.54814 r13 3.56157 0.00000 0.00004 0.00003 0.00008 3.56165 r14 3.55525 0.00001 -0.00001 0.00000 -0.00001 3.55524 r15 2.82455 0.00000 0.00001 0.00001 0.00001 2.82456 r16 2.01569 0.00001 -0.00001 0.00002 0.00001 2.01570 r17 2.01959 0.00000 0.00000 0.00000 0.00000 2.01959 r18 2.02109 0.00000 0.00000 0.00000 0.00000 2.02109 r19 2.01852 -0.00002 -0.00001 -0.00004 -0.00004 2.01847 r20 2.07052 0.00001 0.00004 -0.00001 0.00002 2.07055 r21 2.05701 0.00000 0.00000 0.00001 0.00001 2.05702 r22 2.05171 0.00001 -0.00001 -0.00004 -0.00005 2.05166 r23 2.05683 0.00000 0.00000 0.00001 0.00002 2.05685 r24 2.05717 0.00000 0.00000 -0.00001 -0.00001 2.05715 r25 2.05680 0.00000 0.00000 0.00000 0.00000 2.05680 r26 2.04880 0.00000 0.00000 0.00003 0.00003 2.04883 r27 2.05685 0.00000 -0.00001 0.00001 0.00000 2.05686 r28 2.05441 -0.00001 0.00000 -0.00004 -0.00004 2.05437 r29 2.05595 0.00000 0.00001 0.00002 0.00003 2.05598 r30 2.05731 0.00000 0.00000 -0.00001 -0.00001 2.05730 r31 2.05180 -0.00001 0.00000 0.00000 0.00000 2.05179 r32 2.05393 0.00000 0.00000 0.00002 0.00001 2.05395 r33 2.05717 0.00000 0.00000 0.00000 -0.00001 2.05716 r34 2.05674 0.00000 0.00000 0.00000 0.00000 2.05674 r35 2.05324 -0.00002 -0.00002 -0.00002 -0.00003 2.05320 r36 2.05652 0.00000 0.00001 0.00000 0.00001 2.05654 r37 2.05571 0.00000 0.00000 0.00001 0.00002 2.05573 r38 2.05384 -0.00002 -0.00001 -0.00006 -0.00007 2.05378 r39 2.03953 0.00000 -0.00001 0.00008 0.00007 2.03960 r40 2.03654 0.00001 0.00000 0.00000 0.00000 2.03655 r41 2.03967 0.00000 0.00001 -0.00008 -0.00007 2.03960 a1 2.12090 0.00012 -0.00001 -0.00002 -0.00003 2.12087 a2 2.08581 0.00000 0.00000 -0.00001 0.00000 2.08581 a3 2.11872 0.00000 -0.00001 0.00004 0.00004 2.11876 a4 2.10765 0.00016 0.00001 0.00003 0.00004 2.10769 a5 2.14682 -0.00015 0.00000 -0.00027 -0.00027 2.14655 a6 2.04896 -0.00013 0.00000 0.00007 0.00007 2.04903 a7 1.90317 -0.00008 0.00006 0.00028 0.00034 1.90352 a8 1.87865 -0.00002 0.00004 -0.00036 -0.00032 1.87833 a9 1.96020 0.00007 -0.00013 0.00021 0.00008 1.96028 a10 1.88989 0.00015 0.00007 0.00041 0.00048 1.89037 a11 1.93274 0.00002 -0.00001 -0.00025 -0.00026 1.93248 a12 1.89427 0.00023 0.00018 0.00030 0.00048 1.89475 a13 1.90436 0.00010 0.00002 0.00026 0.00028 1.90464 a14 2.11289 -0.00007 -0.00003 -0.00003 -0.00006 2.11283 a15 2.06880 0.00001 -0.00001 0.00003 0.00002 2.06882 a16 2.12303 0.00000 0.00000 0.00001 0.00001 2.12305 a17 2.03479 0.00001 0.00001 -0.00001 0.00000 2.03479 a18 2.07510 -0.00001 -0.00001 -0.00002 -0.00003 2.07507 a19 1.85366 -0.00003 -0.00018 0.00018 -0.00001 1.85365 a20 1.90486 0.00000 -0.00006 -0.00007 -0.00014 1.90473 a21 1.99641 -0.00002 0.00010 0.00036 0.00046 1.99687 a22 1.94013 0.00000 0.00001 -0.00023 -0.00023 1.93990 a23 1.90551 0.00000 0.00001 0.00011 0.00011 1.90562 a24 1.94791 0.00001 -0.00001 0.00009 0.00007 1.94798 a25 1.98482 -0.00001 0.00000 -0.00015 -0.00015 1.98468 a26 1.91017 -0.00001 0.00011 -0.00021 -0.00009 1.91008 a27 1.95723 0.00001 -0.00009 0.00018 0.00008 1.95731 a28 1.98303 0.00000 -0.00005 -0.00008 -0.00013 1.98289 a29 1.89747 0.00001 -0.00001 0.00013 0.00013 1.89760 a30 1.97473 -0.00001 -0.00003 0.00005 0.00002 1.97476 a31 1.96127 0.00000 0.00003 -0.00015 -0.00013 1.96114 a32 1.90122 0.00001 -0.00008 0.00006 -0.00002 1.90121 a33 1.96374 -0.00002 0.00005 -0.00004 0.00000 1.96375 a34 1.97186 0.00001 0.00005 -0.00003 0.00002 1.97188 a35 1.91937 0.00000 -0.00005 -0.00013 -0.00017 1.91920 a36 1.95681 0.00000 0.00005 -0.00010 -0.00004 1.95677 a37 1.96089 0.00002 0.00000 0.00027 0.00027 1.96116 a38 1.90367 0.00000 -0.00003 0.00016 0.00014 1.90381 a39 1.89938 0.00000 0.00000 0.00000 0.00000 1.89938 a40 1.90400 0.00000 0.00002 -0.00017 -0.00015 1.90385 d1 -0.00440 -0.00033 -0.00001 -0.00012 -0.00013 -0.00452 d2 0.00775 -0.00015 0.00000 0.00031 0.00031 0.00806 d3 -0.01705 -0.00031 -0.00005 -0.00054 -0.00059 -0.01763 d4 3.10974 -0.00009 -0.00020 0.00036 0.00016 3.10990 d6 5.62111 0.00008 -0.00023 0.00058 0.00035 5.62146 d7 3.59463 0.00000 -0.00014 0.00079 0.00064 3.59528 d8 1.47056 0.00001 -0.00022 0.00081 0.00059 1.47115 d10 3.20860 -0.00009 -0.00074 -0.00063 -0.00137 3.20723 d11 1.12798 -0.00001 -0.00074 -0.00046 -0.00119 1.12679 d12 5.33628 0.00005 -0.00067 -0.00036 -0.00103 5.33524 d13 3.14333 0.00000 -0.00033 0.00273 0.00240 3.14574 d14 3.14175 -0.00002 -0.00005 0.00027 0.00021 3.14196 d15 3.13363 0.00001 0.00000 -0.00035 -0.00036 3.13327 d16 3.15767 -0.00001 0.00001 0.00008 0.00008 3.15776 d17 3.15955 0.00002 0.00007 -0.00032 -0.00025 3.15930 d18 3.70680 0.00014 0.00073 0.00024 0.00097 3.70777 d19 3.31219 -0.00001 -0.00026 -0.00357 -0.00383 3.30836 d20 1.22058 -0.00002 -0.00024 -0.00375 -0.00399 1.21659 d21 5.36856 -0.00001 -0.00032 -0.00381 -0.00412 5.36444 d22 2.99292 0.00000 0.00040 -0.00314 -0.00274 2.99018 d23 0.93303 0.00000 0.00041 -0.00327 -0.00286 0.93017 d24 5.08102 0.00000 0.00042 -0.00317 -0.00275 5.07827 d25 3.12687 -0.00001 0.00088 -0.00225 -0.00136 3.12550 d26 1.05638 0.00001 0.00084 -0.00217 -0.00133 1.05505 d27 5.21008 0.00001 0.00100 -0.00240 -0.00140 5.20869 d28 3.19812 0.00000 0.00110 -0.00096 0.00014 3.19826 d29 1.12365 -0.00001 0.00112 -0.00109 0.00003 1.12369 d30 5.26527 0.00000 0.00111 -0.00092 0.00020 5.26546 d31 2.99704 0.00000 0.00054 -0.00004 0.00050 2.99754 d32 0.93270 0.00000 0.00057 -0.00007 0.00050 0.93320 d33 5.06586 -0.00004 0.00049 -0.00004 0.00044 5.06630 d34 3.15810 0.00000 -0.00104 -0.00244 -0.00348 3.15461 d35 1.08155 -0.00001 -0.00099 -0.00225 -0.00324 1.07831 d36 5.24031 -0.00001 -0.00104 -0.00232 -0.00337 5.23694 d37 2.12127 0.00001 0.00381 -0.02982 -0.02601 2.09527 d38 6.31868 0.00000 0.00391 -0.03063 -0.02673 6.29195 d39 4.23107 -0.00001 0.00380 -0.02983 -0.02603 4.20504 d5 5.71703 0.00006 0.00033 -0.00002 0.00030 5.71734 d9 1.83260 -0.01985 0.00000 0.00000 0.00000 1.83260 Item Value Threshold Converged? Maximum Force 0.000332 0.002500 YES RMS Force 0.000064 0.001667 YES Maximum Displacement 0.026728 0.010000 NO RMS Displacement 0.004276 0.006667 YES Predicted change in Energy=-6.602653D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.364034( 1) 3 3 N 2 1.343381( 2) 1 121.517( 42) 4 4 C 3 1.348385( 3) 2 119.508( 43) 1 -0.259( 82) 0 5 5 C 4 1.360324( 4) 3 121.396( 44) 2 0.462( 83) 0 6 6 C 1 1.402427( 5) 2 120.762( 45) 3 -1.010( 84) 0 7 7 C 6 1.497659( 6) 1 122.988( 46) 2 178.184( 85) 0 8 8 Si 7 1.931826( 7) 6 117.401( 47) 1 327.579( 86) 0 9 9 C 8 1.887672( 8) 7 109.063( 48) 6 322.086( 87) 0 10 10 C 8 1.880196( 9) 7 107.620( 49) 6 205.994( 88) 0 11 11 C 8 1.884423( 10) 7 112.316( 50) 6 84.291( 89) 0 12 12 Si 7 1.954936( 11) 6 108.310( 51) 1 105.000( 90) 0 13 13 C 12 1.877593( 12) 7 110.723( 52) 6 183.761( 91) 0 14 14 C 12 1.884743( 13) 7 108.561( 53) 6 64.560( 92) 0 15 15 C 12 1.881353( 14) 7 109.128( 54) 6 305.687( 93) 0 16 16 C 3 1.494695( 15) 2 121.056( 55) 1 180.237( 94) 0 17 17 H 1 1.066662( 16) 2 118.534( 56) 3 180.021( 95) 0 18 18 H 2 1.068722( 17) 1 121.642( 57) 6 179.523( 96) 0 19 19 H 4 1.069516( 18) 3 116.585( 58) 2 180.926( 97) 0 20 20 H 5 1.068129( 19) 4 118.893( 59) 3 181.015( 98) 0 21 21 H 7 1.095686( 20) 6 106.206( 60) 1 212.440( 99) 0 22 22 H 9 1.088527( 21) 8 109.133( 61) 7 189.555(100) 0 23 23 H 9 1.085691( 22) 8 114.412( 62) 7 69.706(101) 0 24 24 H 9 1.088437( 23) 8 111.148( 63) 7 307.360(102) 0 25 25 H 10 1.088599( 24) 8 109.184( 64) 7 171.325(103) 0 26 26 H 10 1.088411( 25) 8 111.611( 65) 7 53.295(104) 0 27 27 H 10 1.084193( 26) 8 113.714( 66) 7 290.964(105) 0 28 28 H 11 1.088441( 27) 8 109.439( 67) 7 179.078(106) 0 29 29 H 11 1.087126( 28) 8 112.146( 68) 7 60.450(107) 0 30 30 H 11 1.087978( 29) 8 113.611( 69) 7 298.436(108) 0 31 31 H 13 1.088676( 30) 12 108.724( 70) 7 183.247(109) 0 32 32 H 13 1.085763( 31) 12 113.145( 71) 7 64.383(110) 0 33 33 H 13 1.086903( 32) 12 112.365( 72) 7 301.689(111) 0 34 34 H 14 1.088603( 33) 12 108.931( 73) 7 171.747(112) 0 35 35 H 14 1.088381( 34) 12 112.514( 74) 7 53.468(113) 0 36 36 H 14 1.086507( 35) 12 112.980( 75) 7 290.278(114) 0 37 37 H 15 1.088272( 36) 12 109.962( 76) 7 180.746(115) 0 38 38 H 15 1.087845( 37) 12 112.115( 77) 7 61.782(116) 0 39 39 H 15 1.086812( 38) 12 112.366( 78) 7 300.055(117) 0 40 40 H 16 1.079312( 39) 3 109.080( 79) 2 120.050(118) 0 41 41 H 16 1.077693( 40) 3 108.827( 80) 2 360.502(119) 0 42 42 H 16 1.079308( 41) 3 109.082( 81) 2 240.931(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.364034 3 7 0 1.145213 0.000000 2.066286 4 6 0 2.324816 -0.005307 1.413100 5 6 0 2.382309 -0.001327 0.053998 6 6 0 1.204918 0.021246 -0.717302 7 6 0 1.264116 -0.017522 -2.213289 8 14 0 -0.115450 -1.009663 -3.132206 9 6 0 -0.521168 -2.564067 -2.140980 10 6 0 0.588994 -1.567795 -4.783685 11 6 0 -1.676623 0.012200 -3.395991 12 14 0 1.707458 1.774351 -2.857037 13 6 0 1.687470 1.829936 -4.733700 14 6 0 3.439656 2.215109 -2.259144 15 6 0 0.476644 3.006871 -2.146064 16 6 0 1.133196 -0.005307 3.560923 17 1 0 -0.937095 0.000346 -0.509531 18 1 0 -0.909814 -0.008473 1.924689 19 1 0 3.206767 -0.020520 2.017911 20 1 0 3.338192 -0.022356 -0.422181 21 1 0 2.182057 -0.558332 -2.469094 22 1 0 -1.169308 -3.206527 -2.734318 23 1 0 -1.032842 -2.376621 -1.201950 24 1 0 0.378710 -3.135395 -1.920757 25 1 0 -0.109056 -2.256906 -5.255807 26 1 0 1.528114 -2.103523 -4.658432 27 1 0 0.759318 -0.755955 -5.481811 28 1 0 -2.414074 -0.584276 -3.929925 29 1 0 -1.489348 0.899134 -3.996090 30 1 0 -2.145172 0.338990 -2.470050 31 1 0 1.994080 2.823190 -5.057202 32 1 0 0.704123 1.645928 -5.155661 33 1 0 2.381764 1.120165 -5.175898 34 1 0 3.750894 3.144578 -2.732721 35 1 0 4.177631 1.461663 -2.528006 36 1 0 3.489551 2.377096 -1.185939 37 1 0 0.703232 4.008323 -2.506742 38 1 0 0.514570 3.043079 -1.059483 39 1 0 -0.546514 2.784392 -2.437290 40 1 0 1.643032 -0.888375 3.914719 41 1 0 0.110457 -0.017663 3.900447 42 1 0 1.623992 0.886006 3.920904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364034 0.000000 3 N 2.362425 1.343381 0.000000 4 C 2.720597 2.325340 1.348385 0.000000 5 C 2.382921 2.718748 2.362142 1.360324 0.000000 6 C 1.402427 2.405044 2.784310 2.406967 1.407716 7 C 2.548910 3.794144 4.281262 3.778350 2.528084 8 Si 3.292941 4.609654 5.443621 5.255800 4.172221 9 C 3.380806 4.373920 5.201188 5.222869 4.451487 10 C 5.068386 6.371761 7.049075 6.622280 5.391936 11 C 3.787343 5.046687 6.148120 6.256131 5.327057 12 Si 3.771789 4.886837 5.263417 4.667160 3.476001 13 C 5.348284 6.586242 7.062756 6.446509 5.172850 14 C 4.673508 5.464921 5.374060 4.433790 3.373603 15 C 3.724789 4.646423 5.218444 5.015636 4.185820 16 C 3.736888 2.471939 1.494695 2.456238 3.722745 17 H 1.066662 2.094849 3.312226 3.786371 3.366899 18 H 2.128911 1.068722 2.059917 3.274838 3.786504 19 H 3.788897 3.272817 2.062223 1.069516 2.130036 20 H 3.364857 3.786104 3.316945 2.096539 1.068129 21 H 3.342085 4.445894 4.685771 3.923984 2.591591 22 H 4.373281 5.333440 6.219696 6.297443 5.537327 23 H 2.856532 3.646829 4.590601 4.871908 4.345421 24 H 3.696408 4.556750 5.129790 4.969848 4.211466 25 H 5.720929 6.994842 7.764011 7.447668 6.283992 26 H 5.334879 6.559728 7.056434 6.473079 5.230284 27 H 5.585542 6.929186 7.595667 7.110138 5.817967 28 H 4.649026 5.847660 6.997461 7.165208 6.262329 29 H 4.358364 5.635381 6.670964 6.680209 5.674836 30 H 3.289046 4.406458 5.614258 5.931120 5.194682 31 H 6.125524 7.292395 7.709414 7.069271 5.852605 32 H 5.457628 6.761012 7.420253 6.964326 5.715794 33 H 5.806677 7.049701 7.431895 6.684672 5.348790 34 H 5.605831 6.382866 6.301461 5.398454 4.419903 35 H 5.097046 5.893813 5.695572 4.595350 3.468467 36 H 4.385659 4.932536 4.660845 3.713146 2.901780 37 H 4.779638 5.616413 6.097097 5.839856 5.045194 38 H 3.263069 3.924098 4.407775 4.322420 3.741217 39 H 3.740574 4.743582 5.558505 5.554499 4.748131 40 H 4.337486 3.161449 2.110387 2.739112 4.029708 41 H 3.902051 2.538879 2.105987 3.330230 4.467298 42 H 4.335418 3.155938 2.110413 2.752213 4.039229 6 7 8 9 10 6 C 0.000000 7 C 1.497659 0.000000 8 Si 2.939031 1.931826 0.000000 9 C 3.419075 3.110845 1.887672 0.000000 10 C 4.409068 3.076698 1.880196 3.034618 0.000000 11 C 3.934302 3.169797 1.884423 3.089867 3.091132 12 Si 2.811474 1.954936 3.339078 4.929643 4.016575 13 C 4.431215 3.153538 3.725403 5.559455 3.571235 14 C 3.490611 3.117646 4.878542 6.208270 5.367489 15 C 3.389056 3.125953 4.177989 5.659594 5.281783 16 C 4.278909 5.775709 6.882283 6.464973 8.507056 17 H 2.152167 2.783602 2.928078 3.067708 4.801709 18 H 3.384241 4.674282 5.215897 4.817860 7.048418 19 H 3.389769 4.655852 6.207997 6.137060 7.450403 20 H 2.154032 2.740416 4.499627 4.930438 5.382303 21 H 2.087939 1.095686 2.433507 3.382019 2.985665 22 H 4.485958 4.045093 2.468834 1.088527 3.158635 23 H 3.315452 3.444441 2.536942 1.085691 4.014148 24 H 3.477831 3.254328 2.496105 1.088437 3.270772 25 H 5.245430 4.019622 2.462791 3.156950 1.088599 26 H 4.489054 3.224875 2.495435 3.278600 1.088411 27 H 4.848004 3.388708 2.519967 4.008749 1.084193 28 H 4.876957 4.098431 2.470017 3.271543 3.273322 29 H 4.333613 3.405907 2.505473 4.046303 3.320474 30 H 3.794231 3.437480 2.525289 3.342666 4.057635 31 H 5.225743 4.085380 4.779800 6.622186 4.618422 32 H 4.752832 3.426107 3.437765 5.321061 3.237226 33 H 4.740429 3.364599 3.866384 5.586708 3.254686 34 H 4.505453 4.056199 5.689105 7.154669 6.034113 35 H 3.767024 3.282622 4.990296 6.199597 5.209992 36 H 3.314995 3.426690 5.315460 6.435298 6.076114 37 H 4.398927 4.075307 5.122657 6.695464 6.024168 38 H 3.118516 3.355647 4.595413 5.803660 5.927510 39 H 3.696058 3.343543 3.881182 5.356720 5.073113 40 H 4.740777 6.201164 7.264028 6.645539 8.788335 41 H 4.745837 6.221632 7.105864 6.586499 8.834368 42 H 4.736707 6.210813 7.507701 7.297339 9.102869 11 12 13 14 15 11 C 0.000000 12 Si 3.853265 0.000000 13 C 4.051018 1.877593 0.000000 14 C 5.685204 1.884743 3.056459 0.000000 15 C 3.894474 1.881353 3.089844 3.069058 0.000000 16 C 7.502936 6.684847 8.513291 6.642529 6.486446 17 H 2.979714 3.956202 5.298995 5.207905 3.703524 18 H 5.375692 5.735283 7.379687 6.431692 5.252199 19 H 7.291015 5.406904 7.163568 4.831715 5.827294 20 H 5.830361 3.437438 4.974442 2.896719 4.509595 21 H 4.009247 2.411878 3.328195 3.052476 3.965282 22 H 3.324964 5.753259 6.125738 7.131793 6.454573 23 H 3.306772 5.242054 6.129314 6.496529 5.670264 24 H 4.038325 5.171828 5.854914 6.173475 6.147177 25 H 3.326413 5.030393 4.494705 6.447656 6.141734 26 H 4.042324 4.279614 3.937405 5.297279 5.790830 27 H 3.297654 3.767075 2.847449 5.137802 5.036464 28 H 1.088441 4.868392 4.826711 6.700315 4.943151 29 H 1.087126 3.504713 3.391553 5.389235 3.424948 30 H 1.087978 4.129501 4.694271 5.895304 3.754527 31 H 4.912774 2.454168 1.088676 3.207582 3.288020 32 H 3.381339 2.511343 1.085763 4.024539 3.310828 33 H 4.567949 2.501953 1.086903 3.290212 4.045867 34 H 6.301560 2.463455 3.160684 1.088603 3.329241 35 H 6.093162 2.511532 3.346881 1.088381 4.028753 36 H 6.096426 2.516292 4.016651 1.086507 3.224293 37 H 4.735342 2.474228 3.267022 3.280997 1.088272 38 H 4.409855 2.502769 4.043177 3.268157 1.087845 39 H 3.143454 2.505346 3.342928 4.030555 1.086812 40 H 8.079457 7.276739 9.065668 7.139752 7.298390 41 H 7.512161 7.171145 8.969342 7.349109 6.770687 42 H 8.074314 6.836418 8.706159 6.576941 6.528597 16 17 18 19 20 16 C 0.000000 17 H 4.566698 0.000000 18 H 2.617472 2.434389 0.000000 19 H 2.584728 4.853863 4.117654 0.000000 20 H 4.552737 4.276239 4.853199 2.443629 0.000000 21 H 6.145491 3.725737 5.400680 4.633841 2.411176 22 H 7.428283 3.909940 5.656963 7.203080 5.983517 23 H 5.744546 2.477617 3.924173 5.821770 5.025589 24 H 6.357320 3.681817 5.121073 5.763112 4.549206 25 H 9.184096 5.320524 7.566782 8.300788 6.343554 26 H 8.492130 5.264684 7.325996 7.192380 5.055043 27 H 9.081536 5.307860 7.628956 7.923175 5.726134 28 H 8.308498 3.771253 6.072138 8.202953 6.760813 29 H 8.050105 3.642650 6.017909 7.685536 6.076768 30 H 6.873054 2.327609 4.578272 6.993875 5.864437 31 H 9.111180 6.102585 8.074510 7.721044 5.602427 32 H 8.881977 5.195003 7.448032 7.778200 5.668097 33 H 8.897059 5.834707 7.907379 7.330258 4.981761 34 H 7.508933 6.066796 7.304478 5.734319 3.941877 35 H 6.963882 5.689473 6.918807 4.879017 2.709515 36 H 5.810418 5.069680 5.892483 4.011631 2.522619 37 H 7.287706 4.769004 6.194687 6.555284 5.247360 38 H 5.569875 3.415846 4.499569 5.109200 4.216147 39 H 6.825130 3.408771 5.192200 6.465560 5.198984 40 H 1.079312 5.198160 3.354321 2.606975 4.736270 41 H 1.077693 4.532725 2.223659 3.623684 5.394757 42 H 1.079308 5.193488 3.347407 2.635973 4.756678 21 22 23 24 25 21 H 0.000000 22 H 4.279594 0.000000 23 H 3.904793 1.748004 0.000000 24 H 3.192803 1.750229 1.756389 0.000000 25 H 3.987496 2.895483 4.159504 3.483134 0.000000 26 H 2.758343 3.492122 4.310493 3.143367 1.749488 27 H 3.337620 4.156155 4.914836 4.299734 1.748715 28 H 4.822771 3.139286 3.544313 4.283061 3.141459 29 H 4.234990 4.307081 4.329687 4.906534 3.667790 30 H 4.419287 3.686846 3.196858 4.329325 4.317973 31 H 4.262432 7.194463 7.145856 6.924698 5.501817 32 H 3.776333 5.737505 5.901676 5.782002 3.987907 33 H 3.191242 6.106692 6.299152 5.719962 4.197044 34 H 4.030173 8.033986 7.463983 7.174188 7.102197 35 H 2.840100 7.101008 6.606049 5.994456 6.296375 36 H 3.460168 7.435004 6.561259 6.372193 7.140572 37 H 4.800279 7.457362 6.744179 7.175054 6.889866 38 H 4.211613 6.685663 5.638079 6.239695 6.788806 39 H 4.315080 6.030523 5.329037 6.013878 5.792244 40 H 6.415024 7.582399 5.962841 6.379685 9.436166 41 H 6.719740 7.471731 5.736399 6.608981 9.428648 42 H 6.574924 8.297188 6.629264 7.200514 9.853597 26 27 28 29 30 26 H 0.000000 27 H 1.756399 0.000000 28 H 4.287153 3.536700 0.000000 29 H 4.308099 3.162781 1.749286 0.000000 30 H 4.924217 4.325006 1.748132 1.752902 0.000000 31 H 4.964739 3.809882 5.684488 4.118521 5.477044 32 H 3.870992 2.424554 4.024846 2.591065 4.127841 33 H 3.374708 2.499147 5.240003 4.052938 5.331510 34 H 6.015952 5.632156 7.303731 5.839371 6.534824 35 H 4.926379 5.032659 7.042856 5.881016 6.421962 36 H 5.998449 5.977014 7.152061 5.905146 6.128044 37 H 6.531834 5.617163 5.730184 4.085659 4.645294 38 H 6.361385 5.835199 5.474860 4.151607 4.046730 39 H 5.755803 4.848542 4.130819 2.621639 2.921775 40 H 8.659602 9.438922 8.836912 8.694129 7.524771 41 H 8.922723 9.433603 8.246760 8.108958 6.767444 42 H 9.085785 9.584088 8.950041 8.507165 7.439766 31 32 33 34 35 31 H 0.000000 32 H 1.749180 0.000000 33 H 1.750622 1.758214 0.000000 34 H 2.931365 4.171259 3.455703 0.000000 35 H 3.608113 4.359332 3.217622 1.748203 0.000000 36 H 4.173980 4.904274 4.327452 1.746386 1.764260 37 H 3.094459 3.549320 4.275899 3.175747 4.307827 38 H 4.268379 4.332047 4.912116 3.644698 4.251524 39 H 3.649667 3.201520 4.341018 4.322584 4.906667 40 H 9.715673 9.464461 9.339126 8.055820 7.311332 41 H 9.584256 9.226758 9.425155 8.200699 7.749537 42 H 9.192172 9.154653 9.131312 7.341361 6.959949 36 37 38 39 40 36 H 0.000000 37 H 3.488409 0.000000 38 H 3.051235 1.749814 0.000000 39 H 4.245184 1.750627 1.758172 0.000000 40 H 6.331638 8.129947 6.439910 7.657110 0.000000 41 H 6.559304 7.590258 5.842291 6.960606 1.762705 42 H 5.637686 7.204949 5.539679 6.981518 1.774494 41 42 41 H 0.000000 42 H 1.762902 0.000000 Interatomic angles: C1-C2-N3=121.5169 C2-N3-C4=119.5081 N3-C4-C5=121.3959 C2-C1-C6=120.7619 C1-C6-C7=122.9884 C6-C7-Si8=117.4006 C7-Si8-C9=109.0634 C7-Si8-C10=107.6202 C9-Si8-C10=107.2965 C7-Si8-C11=112.316 C9-Si8-C11=109.9972 C10-Si8-C11=110.3903 C6-C7-Si12=108.3103 Si8-C7-Si12=118.4279 C7-Si12-C13=110.7231 C7-Si12-C14=108.561 C13-Si12-C14=108.6588 C7-Si12-C15=109.1277 C13-Si12-C15=110.5705 C14-Si12-C15=109.1584 C2-N3-C16=121.056 C4-N3-C16=119.4341 C2-C1-H17=118.5345 C6-C1-H17=120.6955 C1-C2-H18=121.6416 N3-C2-H18=116.8395 N3-C4-H19=116.5847 C5-C4-H19=122.0177 C4-C5-H20=118.8927 C6-C7-H21=106.2063 Si8-C7-H21=103.5169 Si12-C7-H21=100.6927 Si8-C9-H22=109.1328 Si8-C9-H23=114.4121 H22-C9-H23=107.0216 Si8-C9-H24=111.1483 H22-C9-H24=107.0232 H23-C9-H24=107.7745 Si8-C10-H25=109.184 Si8-C10-H26=111.6112 H25-C10-H26=106.9543 Si8-C10-H27=113.7136 H25-C10-H27=107.1864 H26-C10-H27=107.8856 Si8-C11-H28=109.4393 Si8-C11-H29=112.1458 H28-C11-H29=107.0391 Si8-C11-H30=113.6113 H28-C11-H30=106.8764 H29-C11-H30=107.3933 Si12-C13-H31=108.7244 Si12-C13-H32=113.1452 H31-C13-H32=107.11 Si12-C13-H33=112.3652 H31-C13-H33=107.1567 H32-C13-H33=108.044 Si12-C14-H34=108.9312 Si12-C14-H35=112.5144 H34-C14-H35=106.8426 Si12-C14-H36=112.9803 H34-C14-H36=106.8149 H35-C14-H36=108.4258 Si12-C15-H37=109.9621 Si12-C15-H38=112.1148 H37-C15-H38=107.0466 Si12-C15-H39=112.3663 H37-C15-H39=107.1924 H38-C15-H39=107.8958 N3-C16-H40=109.0802 N3-C16-H41=108.8266 H40-C16-H41=109.611 N3-C16-H42=109.0824 H40-C16-H42=110.5812 H41-C16-H42=109.6294 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.437117 -0.805049 0.718191 2 6 0 2.792600 -0.845476 0.865221 3 7 0 3.609099 -0.171857 0.038033 4 6 0 3.082440 0.558570 -0.965586 5 6 0 1.737646 0.636876 -1.155001 6 6 0 0.848252 -0.036271 -0.296215 7 6 0 -0.630596 0.013157 -0.527619 8 14 0 -1.645015 -1.584525 -0.139910 9 6 0 -0.636759 -3.095088 -0.654619 10 6 0 -3.189721 -1.551925 -1.211337 11 6 0 -2.111803 -1.711371 1.681372 12 14 0 -1.299628 1.724935 0.138705 13 6 0 -3.168933 1.812604 -0.014158 14 6 0 -0.544532 3.107818 -0.895567 15 6 0 -0.772388 1.936914 1.932185 16 6 0 5.093345 -0.227659 0.205401 17 1 0 0.833679 -1.357906 1.402282 18 1 0 3.255838 -1.420516 1.637819 19 1 0 3.775471 1.063352 -1.604935 20 1 0 1.364368 1.213905 -1.972681 21 1 0 -0.766985 0.147617 -1.606437 22 1 0 -1.266547 -3.981035 -0.596686 23 1 0 0.235503 -3.284239 -0.036471 24 1 0 -0.300693 -3.009941 -1.686367 25 1 0 -3.702265 -2.508798 -1.129245 26 1 0 -2.945460 -1.411878 -2.262699 27 1 0 -3.899919 -0.782845 -0.929183 28 1 0 -2.693743 -2.616695 1.843970 29 1 0 -2.725985 -0.875247 2.006209 30 1 0 -1.253932 -1.763257 2.348502 31 1 0 -3.500353 2.797377 0.310801 32 1 0 -3.682399 1.082613 0.604183 33 1 0 -3.506621 1.682713 -1.039075 34 1 0 -1.021928 4.049160 -0.629063 35 1 0 -0.703611 2.964572 -1.962689 36 1 0 0.520313 3.234984 -0.721116 37 1 0 -1.149386 2.880779 2.321192 38 1 0 0.309791 1.956480 2.041337 39 1 0 -1.158447 1.148338 2.572706 40 1 0 5.534828 -0.630699 -0.693246 41 1 0 5.325301 -0.867707 1.040840 42 1 0 5.464486 0.767538 0.397082 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5580972 0.3066239 0.2393708 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1425.4613839115 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.67601661 A.U. after 8 cycles Convg = 0.4715D-08 -V/T = 2.0050 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000295296 0.008890830 -0.000242660 2 6 -0.000003713 -0.000023419 0.000004514 3 7 0.000009516 -0.000002231 -0.000006039 4 6 -0.000001820 -0.000000878 0.000012562 5 6 -0.000017363 0.000022145 -0.000018398 6 6 -0.001802886 -0.012909166 0.000302338 7 6 0.007584844 0.002757610 0.000182384 8 14 -0.000009142 -0.000019526 0.000005052 9 6 0.000014302 0.000001247 -0.000003043 10 6 -0.000009811 0.000008778 -0.000013588 11 6 -0.000013849 -0.000006674 -0.000004356 12 14 -0.005442408 0.001266295 -0.000244622 13 6 -0.000000569 0.000002644 -0.000002811 14 6 -0.000008717 -0.000009337 0.000005656 15 6 -0.000000262 0.000002385 0.000004113 16 6 -0.000002126 0.000002795 0.000001601 17 1 -0.000004235 -0.000020112 -0.000002488 18 1 0.000000101 0.000004327 0.000001011 19 1 -0.000000333 -0.000003754 0.000000208 20 1 0.000004269 0.000000189 -0.000010284 21 1 0.000008526 0.000000227 0.000014497 22 1 -0.000000036 0.000000615 -0.000001741 23 1 -0.000001121 0.000024756 0.000018320 24 1 0.000000272 0.000003647 0.000003651 25 1 -0.000000277 0.000001399 0.000002567 26 1 0.000000108 -0.000003170 -0.000000306 27 1 -0.000000274 -0.000008893 0.000004099 28 1 -0.000002683 -0.000000039 0.000003103 29 1 -0.000006950 -0.000002981 0.000002585 30 1 -0.000000495 0.000003899 -0.000015350 31 1 0.000000105 0.000000149 0.000002526 32 1 0.000008593 0.000003760 0.000002079 33 1 0.000000176 0.000005182 -0.000001569 34 1 -0.000003666 0.000000349 -0.000005171 35 1 -0.000002370 -0.000003934 0.000001893 36 1 -0.000001050 0.000007738 0.000000148 37 1 -0.000004296 -0.000000980 -0.000007372 38 1 -0.000000178 -0.000004637 0.000000997 39 1 0.000005099 0.000008542 0.000004838 40 1 0.000001819 0.000001387 -0.000000599 41 1 -0.000000474 -0.000001803 -0.000000010 42 1 -0.000001329 0.000000639 -0.000000333 ------------------------------------------------------------------- Cartesian Forces: Max 0.012909166 RMS 0.001656249 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000016( 1) 3 N 2 -0.000018( 2) 1 -0.000136( 42) 4 C 3 -0.000006( 3) 2 -0.000105( 43) 1 0.000090( 82) 0 5 C 4 0.000028( 4) 3 -0.000052( 44) 2 0.000049( 83) 0 6 C 1 -0.000001( 5) 2 -0.000107( 45) 3 0.000122( 84) 0 7 C 6 0.000020( 6) 1 0.000045( 46) 2 0.000033( 85) 0 8 Si 7 0.000019( 7) 6 -0.000207( 47) 1 0.000011( 86) 0 9 C 8 -0.000019( 8) 7 -0.000125( 48) 6 0.000082( 87) 0 10 C 8 0.000003( 9) 7 0.000049( 49) 6 -0.000008( 88) 0 11 C 8 0.000019( 10) 7 0.000087( 50) 6 0.000018( 89) 0 12 Si 7 0.000014( 11) 6 -0.000091( 51) 1 -0.019624( 90) 0 13 C 12 0.000000( 12) 7 0.000061( 52) 6 -0.000017( 91) 0 14 C 12 -0.000015( 13) 7 -0.000005( 53) 6 -0.000025( 92) 0 15 C 12 0.000004( 14) 7 0.000015( 54) 6 0.000023( 93) 0 16 C 3 0.000001( 15) 2 -0.000005( 55) 1 -0.000002( 94) 0 17 H 1 0.000005( 16) 2 0.000000( 56) 3 -0.000036( 95) 0 18 H 2 0.000000( 17) 1 0.000002( 57) 6 -0.000007( 96) 0 19 H 4 0.000000( 18) 3 -0.000001( 58) 2 0.000007( 97) 0 20 H 5 0.000008( 19) 4 0.000015( 59) 3 0.000000( 98) 0 21 H 7 0.000004( 20) 6 -0.000033( 60) 1 -0.000009( 99) 0 22 H 9 0.000001( 21) 8 -0.000004( 61) 7 0.000001( 100) 0 23 H 9 0.000021( 22) 8 -0.000043( 62) 7 -0.000017( 101) 0 24 H 9 -0.000001( 23) 8 -0.000002( 63) 7 0.000010( 102) 0 25 H 10 -0.000002( 24) 8 -0.000005( 64) 7 0.000000( 103) 0 26 H 10 0.000002( 25) 8 0.000001( 65) 7 0.000005( 104) 0 27 H 10 -0.000009( 26) 8 0.000006( 66) 7 0.000000( 105) 0 28 H 11 0.000000( 27) 8 0.000004( 67) 7 0.000007( 106) 0 29 H 11 -0.000005( 28) 8 0.000013( 68) 7 0.000002( 107) 0 30 H 11 -0.000012( 29) 8 0.000021( 69) 7 0.000006( 108) 0 31 H 13 -0.000001( 30) 12 -0.000005( 70) 7 0.000000( 109) 0 32 H 13 -0.000009( 31) 12 0.000004( 71) 7 0.000004( 110) 0 33 H 13 -0.000003( 32) 12 0.000006( 72) 7 -0.000007( 111) 0 34 H 14 0.000001( 33) 12 -0.000012( 73) 7 -0.000004( 112) 0 35 H 14 0.000001( 34) 12 -0.000006( 74) 7 -0.000007( 113) 0 36 H 14 0.000001( 35) 12 0.000001( 75) 7 -0.000015( 114) 0 37 H 15 0.000001( 36) 12 -0.000002( 76) 7 0.000016( 115) 0 38 H 15 0.000001( 37) 12 -0.000006( 77) 7 -0.000007( 116) 0 39 H 15 -0.000008( 38) 12 0.000016( 78) 7 -0.000003( 117) 0 40 H 16 0.000000( 39) 3 -0.000001( 79) 2 0.000004( 118) 0 41 H 16 0.000000( 40) 3 0.000000( 80) 2 0.000003( 119) 0 42 H 16 0.000000( 41) 3 -0.000001( 81) 2 0.000003( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.019623676 RMS 0.001791792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 9 out of a maximum of 130 on scan point 3 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 3 5 4 7 6 8 9 Trust test= 3.84D-01 RLast= 4.68D-02 DXMaxT set to 5.30D-02 Eigenvalues --- 0.00029 0.00116 0.00272 0.00391 0.00474 Eigenvalues --- 0.00532 0.00703 0.01147 0.02722 0.03617 Eigenvalues --- 0.04098 0.07236 0.07613 0.07733 0.07826 Eigenvalues --- 0.07876 0.07917 0.07969 0.08058 0.08162 Eigenvalues --- 0.08196 0.08358 0.08568 0.08762 0.09066 Eigenvalues --- 0.10195 0.10343 0.12117 0.12620 0.15689 Eigenvalues --- 0.16683 0.17242 0.17778 0.18322 0.18362 Eigenvalues --- 0.18613 0.19080 0.19488 0.19746 0.20072 Eigenvalues --- 0.20264 0.20468 0.20761 0.21762 0.22049 Eigenvalues --- 0.22969 0.23099 0.24243 0.25742 0.28198 Eigenvalues --- 0.29622 0.29900 0.30174 0.30251 0.30929 Eigenvalues --- 0.31037 0.31335 0.31649 0.31871 0.32257 Eigenvalues --- 0.32422 0.32559 0.32750 0.33164 0.33364 Eigenvalues --- 0.33653 0.33733 0.34126 0.34340 0.34800 Eigenvalues --- 0.34936 0.35143 0.35297 0.36396 0.37283 Eigenvalues --- 0.37633 0.38247 0.38300 0.38341 0.38391 Eigenvalues --- 0.38411 0.38466 0.38503 0.38515 0.38558 Eigenvalues --- 0.38596 0.38746 0.38816 0.39025 0.39158 Eigenvalues --- 0.39288 0.39301 0.39485 0.39677 0.40074 Eigenvalues --- 0.40627 0.40863 0.41099 0.41241 0.41317 Eigenvalues --- 0.41620 0.43149 0.43561 0.44566 0.45983 Eigenvalues --- 0.47266 0.47411 0.49082 0.51061 0.51850 Eigenvalues --- 0.55961 0.56942 0.61181 0.62941 0.69882 Eigenvalues --- 0.79624 1.99818 3.42616 24.156731000.00000 RFO step: Lambda=-5.44417642D-07. Quartic linear search produced a step of -0.33155. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57765 -0.00002 0.00000 -0.00002 -0.00002 2.57763 r2 2.53862 -0.00002 0.00000 0.00003 0.00003 2.53866 r3 2.54808 -0.00001 0.00001 -0.00004 -0.00003 2.54805 r4 2.57064 0.00003 -0.00001 0.00004 0.00004 2.57068 r5 2.65020 0.00000 0.00000 0.00003 0.00002 2.65022 r6 2.83017 0.00002 -0.00001 0.00012 0.00011 2.83027 r7 3.65062 0.00002 -0.00003 0.00021 0.00018 3.65081 r8 3.56718 -0.00002 -0.00001 -0.00003 -0.00003 3.56715 r9 3.55306 0.00000 -0.00003 0.00000 -0.00003 3.55303 r10 3.56104 0.00002 0.00003 0.00001 0.00005 3.56109 r11 3.69429 0.00001 -0.00005 0.00001 -0.00004 3.69426 r12 3.54814 0.00000 0.00000 0.00002 0.00002 3.54816 r13 3.56165 -0.00001 -0.00003 -0.00003 -0.00006 3.56159 r14 3.55524 0.00000 0.00000 0.00004 0.00004 3.55529 r15 2.82456 0.00000 0.00000 0.00000 0.00000 2.82456 r16 2.01570 0.00000 0.00000 0.00003 0.00003 2.01573 r17 2.01959 0.00000 0.00000 0.00000 0.00000 2.01959 r18 2.02109 0.00000 0.00000 0.00000 0.00000 2.02109 r19 2.01847 0.00001 0.00001 -0.00002 -0.00001 2.01847 r20 2.07055 0.00000 -0.00001 0.00003 0.00002 2.07056 r21 2.05702 0.00000 0.00000 -0.00001 -0.00001 2.05701 r22 2.05166 0.00002 0.00002 0.00002 0.00004 2.05170 r23 2.05685 0.00000 -0.00001 0.00000 -0.00001 2.05684 r24 2.05715 0.00000 0.00000 -0.00001 0.00000 2.05715 r25 2.05680 0.00000 0.00000 0.00000 0.00000 2.05680 r26 2.04883 -0.00001 -0.00001 0.00001 0.00001 2.04883 r27 2.05686 0.00000 0.00000 0.00001 0.00001 2.05686 r28 2.05437 -0.00001 0.00001 -0.00003 -0.00002 2.05435 r29 2.05598 -0.00001 -0.00001 -0.00001 -0.00002 2.05596 r30 2.05730 0.00000 0.00000 -0.00001 0.00000 2.05730 r31 2.05179 -0.00001 0.00000 -0.00002 -0.00002 2.05177 r32 2.05395 0.00000 0.00000 0.00002 0.00001 2.05396 r33 2.05716 0.00000 0.00000 0.00000 0.00001 2.05717 r34 2.05674 0.00000 0.00000 0.00000 0.00000 2.05674 r35 2.05320 0.00000 0.00001 -0.00003 -0.00002 2.05318 r36 2.05654 0.00000 0.00000 0.00000 0.00000 2.05653 r37 2.05573 0.00000 -0.00001 0.00003 0.00002 2.05575 r38 2.05378 -0.00001 0.00002 -0.00006 -0.00003 2.05374 r39 2.03960 0.00000 -0.00002 -0.00003 -0.00005 2.03955 r40 2.03655 0.00000 0.00000 0.00001 0.00000 2.03655 r41 2.03960 0.00000 0.00002 0.00002 0.00005 2.03965 a1 2.12087 -0.00014 0.00001 -0.00003 -0.00002 2.12085 a2 2.08581 -0.00011 0.00000 0.00001 0.00001 2.08582 a3 2.11876 -0.00005 -0.00001 0.00002 0.00000 2.11876 a4 2.10769 -0.00011 -0.00001 0.00001 0.00000 2.10769 a5 2.14655 0.00005 0.00009 -0.00026 -0.00017 2.14638 a6 2.04903 -0.00021 -0.00002 -0.00035 -0.00037 2.04865 a7 1.90352 -0.00013 -0.00011 -0.00009 -0.00020 1.90331 a8 1.87833 0.00005 0.00011 -0.00017 -0.00007 1.87826 a9 1.96028 0.00009 -0.00003 0.00037 0.00034 1.96063 a10 1.89037 -0.00009 -0.00016 0.00029 0.00013 1.89050 a11 1.93248 0.00006 0.00009 -0.00027 -0.00019 1.93229 a12 1.89475 -0.00001 -0.00016 0.00053 0.00037 1.89511 a13 1.90464 0.00002 -0.00009 0.00005 -0.00004 1.90460 a14 2.11283 -0.00001 0.00002 -0.00008 -0.00006 2.11277 a15 2.06882 0.00000 -0.00001 0.00005 0.00004 2.06886 a16 2.12305 0.00000 0.00000 0.00003 0.00003 2.12308 a17 2.03479 0.00000 0.00000 0.00001 0.00001 2.03480 a18 2.07507 0.00001 0.00001 0.00000 0.00001 2.07508 a19 1.85365 -0.00003 0.00000 -0.00008 -0.00008 1.85357 a20 1.90473 0.00000 0.00005 0.00005 0.00010 1.90483 a21 1.99687 -0.00004 -0.00015 -0.00015 -0.00030 1.99656 a22 1.93990 0.00000 0.00008 0.00003 0.00010 1.94001 a23 1.90562 0.00000 -0.00004 0.00011 0.00007 1.90569 a24 1.94798 0.00000 -0.00002 -0.00007 -0.00009 1.94789 a25 1.98468 0.00001 0.00005 -0.00006 -0.00001 1.98467 a26 1.91008 0.00000 0.00003 -0.00020 -0.00017 1.90991 a27 1.95731 0.00001 -0.00003 0.00016 0.00013 1.95744 a28 1.98289 0.00002 0.00004 0.00003 0.00007 1.98296 a29 1.89760 -0.00001 -0.00004 0.00006 0.00002 1.89762 a30 1.97476 0.00000 -0.00001 0.00008 0.00007 1.97483 a31 1.96114 0.00001 0.00004 -0.00010 -0.00006 1.96108 a32 1.90121 -0.00001 0.00001 -0.00011 -0.00010 1.90110 a33 1.96375 -0.00001 0.00000 0.00003 0.00003 1.96378 a34 1.97188 0.00000 -0.00001 0.00004 0.00003 1.97191 a35 1.91920 0.00000 0.00006 0.00001 0.00007 1.91927 a36 1.95677 -0.00001 0.00001 -0.00025 -0.00024 1.95653 a37 1.96116 0.00002 -0.00009 0.00028 0.00019 1.96135 a38 1.90381 0.00000 -0.00005 -0.00006 -0.00011 1.90370 a39 1.89938 0.00000 0.00000 0.00000 0.00000 1.89939 a40 1.90385 0.00000 0.00005 0.00005 0.00011 1.90395 d1 -0.00452 0.00009 0.00004 -0.00005 0.00000 -0.00453 d2 0.00806 0.00005 -0.00010 0.00009 -0.00001 0.00805 d3 -0.01763 0.00012 0.00019 -0.00025 -0.00005 -0.01768 d4 3.10990 0.00003 -0.00005 -0.00008 -0.00014 3.10976 d6 5.62146 0.00008 -0.00012 0.00214 0.00202 5.62348 d7 3.59528 -0.00001 -0.00021 0.00201 0.00180 3.59708 d8 1.47115 0.00002 -0.00019 0.00200 0.00181 1.47296 d10 3.20723 -0.00002 0.00046 -0.00159 -0.00113 3.20609 d11 1.12679 -0.00002 0.00040 -0.00145 -0.00106 1.12573 d12 5.33524 0.00002 0.00034 -0.00143 -0.00109 5.33415 d13 3.14574 0.00000 -0.00080 -0.00091 -0.00170 3.14403 d14 3.14196 -0.00004 -0.00007 -0.00030 -0.00037 3.14159 d15 3.13327 -0.00001 0.00012 -0.00006 0.00006 3.13334 d16 3.15776 0.00001 -0.00003 0.00002 0.00000 3.15775 d17 3.15930 0.00000 0.00008 0.00005 0.00014 3.15944 d18 3.70777 -0.00001 -0.00032 0.00009 -0.00023 3.70754 d19 3.30836 0.00000 0.00127 -0.00080 0.00047 3.30884 d20 1.21659 -0.00002 0.00132 -0.00078 0.00054 1.21713 d21 5.36444 0.00001 0.00137 -0.00069 0.00068 5.36512 d22 2.99018 0.00000 0.00091 0.00221 0.00311 2.99329 d23 0.93017 0.00001 0.00095 0.00213 0.00308 0.93325 d24 5.07827 0.00000 0.00091 0.00226 0.00317 5.08145 d25 3.12550 0.00001 0.00045 -0.00017 0.00029 3.12579 d26 1.05505 0.00000 0.00044 -0.00010 0.00034 1.05539 d27 5.20869 0.00001 0.00046 -0.00025 0.00022 5.20890 d28 3.19826 0.00000 -0.00005 -0.00152 -0.00157 3.19669 d29 1.12369 0.00000 -0.00001 -0.00162 -0.00163 1.12206 d30 5.26546 -0.00001 -0.00006 -0.00154 -0.00161 5.26386 d31 2.99754 0.00000 -0.00017 -0.00160 -0.00177 2.99578 d32 0.93320 -0.00001 -0.00017 -0.00156 -0.00173 0.93147 d33 5.06630 -0.00001 -0.00015 -0.00170 -0.00185 5.06445 d34 3.15461 0.00002 0.00116 0.00248 0.00364 3.15825 d35 1.07831 -0.00001 0.00107 0.00258 0.00366 1.08196 d36 5.23694 0.00000 0.00112 0.00260 0.00372 5.24066 d37 2.09527 0.00000 0.00862 0.00993 0.01855 2.11382 d38 6.29195 0.00000 0.00886 0.01018 0.01905 6.31100 d39 4.20504 0.00000 0.00863 0.00990 0.01853 4.22357 d5 5.71734 0.00001 -0.00010 -0.00026 -0.00036 5.71698 d9 1.83260 -0.01962 0.00000 0.00000 0.00000 1.83260 Item Value Threshold Converged? Maximum Force 0.000207 0.002500 YES RMS Force 0.000038 0.001667 YES Maximum Displacement 0.019045 0.010000 NO RMS Displacement 0.003105 0.006667 YES Predicted change in Energy=-2.774066D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.364023( 1) 3 3 N 2 1.343399( 2) 1 121.516( 42) 4 4 C 3 1.348368( 3) 2 119.509( 43) 1 -0.259( 82) 0 5 5 C 4 1.360343( 4) 3 121.396( 44) 2 0.461( 83) 0 6 6 C 1 1.402438( 5) 2 120.762( 45) 3 -1.013( 84) 0 7 7 C 6 1.497716( 6) 1 122.978( 46) 2 178.176( 85) 0 8 8 Si 7 1.931923( 7) 6 117.379( 47) 1 327.559( 86) 0 9 9 C 8 1.887655( 8) 7 109.052( 48) 6 322.201( 87) 0 10 10 C 8 1.880181( 9) 7 107.616( 49) 6 206.097( 88) 0 11 11 C 8 1.884447( 10) 7 112.336( 50) 6 84.394( 89) 0 12 12 Si 7 1.954916( 11) 6 108.318( 51) 1 105.000( 90) 0 13 13 C 12 1.877603( 12) 7 110.712( 52) 6 183.696( 91) 0 14 14 C 12 1.884713( 13) 7 108.582( 53) 6 64.499( 92) 0 15 15 C 12 1.881376( 14) 7 109.126( 54) 6 305.624( 93) 0 16 16 C 3 1.494694( 15) 2 121.053( 55) 1 180.140( 94) 0 17 17 H 1 1.066679( 16) 2 118.537( 56) 3 180.000( 95) 0 18 18 H 2 1.068723( 17) 1 121.643( 57) 6 179.527( 96) 0 19 19 H 4 1.069514( 18) 3 116.585( 58) 2 180.926( 97) 0 20 20 H 5 1.068126( 19) 4 118.893( 59) 3 181.022( 98) 0 21 21 H 7 1.095696( 20) 6 106.202( 60) 1 212.427( 99) 0 22 22 H 9 1.088521( 21) 8 109.139( 61) 7 189.582(100) 0 23 23 H 9 1.085711( 22) 8 114.395( 62) 7 69.736(101) 0 24 24 H 9 1.088433( 23) 8 111.154( 63) 7 307.398(102) 0 25 25 H 10 1.088596( 24) 8 109.188( 64) 7 171.503(103) 0 26 26 H 10 1.088412( 25) 8 111.606( 65) 7 53.472(104) 0 27 27 H 10 1.084196( 26) 8 113.713( 66) 7 291.145(105) 0 28 28 H 11 1.088446( 27) 8 109.430( 67) 7 179.095(106) 0 29 29 H 11 1.087117( 28) 8 112.153( 68) 7 60.469(107) 0 30 30 H 11 1.087968( 29) 8 113.615( 69) 7 298.448(108) 0 31 31 H 13 1.088674( 30) 12 108.726( 70) 7 183.157(109) 0 32 32 H 13 1.085752( 31) 12 113.149( 71) 7 64.289(110) 0 33 33 H 13 1.086910( 32) 12 112.362( 72) 7 301.597(111) 0 34 34 H 14 1.088606( 33) 12 108.925( 73) 7 171.645(112) 0 35 35 H 14 1.088381( 34) 12 112.516( 74) 7 53.369(113) 0 36 36 H 14 1.086497( 35) 12 112.982( 75) 7 290.172(114) 0 37 37 H 15 1.088270( 36) 12 109.966( 76) 7 180.954(115) 0 38 38 H 15 1.087858( 37) 12 112.101( 77) 7 61.992(116) 0 39 39 H 15 1.086794( 38) 12 112.377( 78) 7 300.268(117) 0 40 40 H 16 1.079283( 39) 3 109.074( 79) 2 121.113(118) 0 41 41 H 16 1.077696( 40) 3 108.827( 80) 2 361.593(119) 0 42 42 H 16 1.079334( 41) 3 109.088( 81) 2 241.992(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.364023 3 7 0 1.145245 0.000000 2.066258 4 6 0 2.324825 -0.005312 1.413066 5 6 0 2.382307 -0.001351 0.053944 6 6 0 1.204926 0.021310 -0.717308 7 6 0 1.263875 -0.017638 -2.213356 8 14 0 -0.115749 -1.010787 -3.131299 9 6 0 -0.522524 -2.563097 -2.137262 10 6 0 0.589298 -1.571834 -4.781517 11 6 0 -1.676697 0.010774 -3.397748 12 14 0 1.706883 1.774105 -2.857638 13 6 0 1.688356 1.828382 -4.734365 14 6 0 3.438343 2.216561 -2.258952 15 6 0 0.474874 3.006361 -2.148221 16 6 0 1.133170 -0.003127 3.560901 17 1 0 -0.937087 -0.000003 -0.509579 18 1 0 -0.909796 -0.008577 1.924706 19 1 0 3.206789 -0.020522 2.017855 20 1 0 3.338174 -0.022511 -0.422253 21 1 0 2.181986 -0.558178 -2.469167 22 1 0 -1.170262 -3.206736 -2.729749 23 1 0 -1.035016 -2.373344 -1.199118 24 1 0 0.377044 -3.134076 -1.914895 25 1 0 -0.110162 -2.258996 -5.254385 26 1 0 1.526584 -2.110376 -4.654598 27 1 0 0.763181 -0.760824 -5.479734 28 1 0 -2.413907 -0.586809 -3.930787 29 1 0 -1.489210 0.896481 -3.999574 30 1 0 -2.145656 0.339455 -2.472697 31 1 0 1.993193 2.822036 -5.058304 32 1 0 0.705797 1.642015 -5.157095 33 1 0 2.384531 1.119747 -5.175444 34 1 0 3.749786 3.145029 -2.734360 35 1 0 4.176781 1.462700 -2.525365 36 1 0 3.487104 2.381064 -1.186088 37 1 0 0.698952 4.007225 -2.512080 38 1 0 0.514659 3.045583 -1.061798 39 1 0 -0.548382 2.781255 -2.437004 40 1 0 1.658494 -0.876494 3.916030 41 1 0 0.110788 -0.033503 3.900372 42 1 0 1.608126 0.897267 3.919606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364023 0.000000 3 N 2.362416 1.343399 0.000000 4 C 2.720587 2.325348 1.348368 0.000000 5 C 2.382918 2.718767 2.362146 1.360343 0.000000 6 C 1.402438 2.405045 2.784287 2.406943 1.407682 7 C 2.548850 3.794118 4.281295 3.778453 2.528201 8 Si 3.292434 4.609014 5.443014 5.255343 4.171932 9 C 3.377926 4.370525 5.198124 5.220582 4.449939 10 C 5.067626 6.370682 7.047819 6.621095 5.391008 11 C 3.788948 5.048356 6.149703 6.257505 5.328211 12 Si 3.771869 4.887057 5.263805 4.667664 3.476456 13 C 5.348621 6.586643 7.063032 6.446583 5.172755 14 C 4.673137 5.464549 5.373908 4.434000 3.373993 15 C 3.725395 4.647534 5.220100 5.017495 4.187381 16 C 3.736857 2.471913 1.494694 2.456265 3.722780 17 H 1.066679 2.094878 3.312257 3.786379 3.366888 18 H 2.128919 1.068723 2.059929 3.274837 3.786522 19 H 3.788885 3.272829 2.062214 1.069514 2.130044 20 H 3.364849 3.786119 3.316946 2.096561 1.068126 21 H 3.342067 4.445894 4.685774 3.924003 2.591578 22 H 4.370835 5.330257 6.216624 6.295051 5.535719 23 H 2.853403 3.643311 4.587917 4.870279 4.344492 24 H 3.692074 4.551471 5.124660 4.965716 4.208487 25 H 5.720468 6.994177 7.763435 7.447359 6.283925 26 H 5.333801 6.558045 7.054716 6.471865 5.229782 27 H 5.584692 6.928081 7.593868 7.107758 5.815493 28 H 4.649987 5.848616 6.998318 7.165925 6.262947 29 H 4.360965 5.638227 6.673706 6.682572 5.676773 30 H 3.291398 4.409024 5.616705 5.933230 5.196394 31 H 6.125614 7.292667 7.709882 7.069831 5.853033 32 H 5.458021 6.761608 7.420658 6.964335 5.715441 33 H 5.807327 7.050139 7.431818 6.684145 5.348211 34 H 5.606142 6.383482 6.302442 5.399658 4.420899 35 H 5.095337 5.891717 5.693215 4.593042 3.466470 36 H 4.385905 4.932791 4.661708 3.715008 2.904162 37 H 4.780893 5.618769 6.100673 5.843859 5.048450 38 H 3.266170 3.927475 4.411117 4.325461 3.743901 39 H 3.738327 4.741720 5.557258 5.553675 4.747278 40 H 4.342135 3.167268 2.110290 2.732724 4.025604 41 H 3.902089 2.538988 2.105991 3.330081 4.467196 42 H 4.330643 3.149946 2.110508 2.758813 4.043540 6 7 8 9 10 6 C 0.000000 7 C 1.497716 0.000000 8 Si 2.938836 1.931923 0.000000 9 C 3.417529 3.110687 1.887655 0.000000 10 C 4.408503 3.076691 1.880181 3.034936 0.000000 11 C 3.935559 3.170262 1.884447 3.089620 3.090987 12 Si 2.811630 1.954916 3.339536 4.929555 4.018160 13 C 4.431249 3.153325 3.726325 5.560398 3.573740 14 C 3.490551 3.118017 4.879378 6.208735 5.369573 15 C 3.389841 3.125914 4.177650 5.658073 5.282728 16 C 4.278880 5.775754 6.881912 6.462493 8.506031 17 H 2.152168 2.783416 2.927405 3.064419 4.801037 18 H 3.384255 4.674237 5.215182 4.814056 7.047303 19 H 3.389738 4.655971 6.207549 6.134937 7.449113 20 H 2.154002 2.740582 4.499467 4.929586 5.381440 21 H 2.087933 1.095696 2.433692 3.382932 2.985148 22 H 4.484609 4.045001 2.468893 1.088521 3.158909 23 H 3.314189 3.444261 2.536718 1.085711 4.014274 24 H 3.475062 3.253880 2.496165 1.088433 3.271570 25 H 5.245409 4.019891 2.462834 3.158951 1.088596 26 H 4.488853 3.226179 2.495354 3.277313 1.088412 27 H 4.846398 3.387070 2.519950 4.009158 1.084196 28 H 4.877726 4.098733 2.469913 3.271051 3.273112 29 H 4.335616 3.406709 2.505588 4.046155 3.320273 30 H 3.795920 3.437976 2.525358 3.342437 4.057542 31 H 5.225866 4.085264 4.780326 6.622762 4.620998 32 H 4.752634 3.425128 3.437462 5.320820 3.237816 33 H 4.740571 3.365038 3.868992 5.589710 3.259240 34 H 4.505822 4.056311 5.689528 7.154848 6.035589 35 H 3.765448 3.282342 4.991102 6.200091 5.212355 36 H 3.316102 3.428089 5.316864 6.436347 6.078633 37 H 4.400539 4.075279 5.121290 6.693401 6.023974 38 H 3.121117 3.357191 4.597215 5.804279 5.929790 39 H 3.694420 3.341870 3.879278 5.352813 5.073504 40 H 4.741265 6.201833 7.268481 6.651602 8.790562 41 H 4.745852 6.221538 7.102872 6.576697 8.830097 42 H 4.736121 6.210377 7.505176 7.293794 9.101868 11 12 13 14 15 11 C 0.000000 12 Si 3.853527 0.000000 13 C 4.051398 1.877603 0.000000 14 C 5.685594 1.884713 3.056273 0.000000 15 C 3.894114 1.881376 3.090035 3.068907 0.000000 16 C 7.504555 6.684709 8.513172 6.641651 6.487252 17 H 2.981386 3.956188 5.299507 5.207480 3.703649 18 H 5.377456 5.735485 7.380247 6.431217 5.253180 19 H 7.292337 5.407480 7.163558 4.832105 5.829371 20 H 5.831262 3.438028 4.974134 2.897747 4.511266 21 H 4.009414 2.411675 3.327230 3.053162 3.965246 22 H 3.324916 5.753529 6.127201 7.132533 6.453466 23 H 3.306017 5.241187 6.129375 6.496262 5.667610 24 H 4.038166 5.171796 5.856188 6.174077 6.145647 25 H 3.324603 5.031099 4.495748 6.449427 6.141214 26 H 4.042271 4.283780 3.942885 5.302483 5.793878 27 H 3.298944 3.767204 2.848773 5.137581 5.037240 28 H 1.088446 4.868930 4.827780 6.700951 4.943023 29 H 1.087117 3.505603 3.391944 5.390097 3.425891 30 H 1.087968 4.128978 4.693793 5.894934 3.752979 31 H 4.912101 2.454193 1.088674 3.208025 3.287530 32 H 3.381202 2.511399 1.085752 4.024443 3.311811 33 H 4.569857 2.501923 1.086910 3.289293 4.046009 34 H 6.301616 2.463348 3.159600 1.088606 3.329840 35 H 6.093632 2.511528 3.347486 1.088381 4.028553 36 H 6.097094 2.516279 4.016369 1.086497 3.223387 37 H 4.732836 2.474300 3.265705 3.282501 1.088270 38 H 4.412343 2.502618 4.043129 3.266249 1.087858 39 H 3.141925 2.505495 3.344972 4.030453 1.086794 40 H 8.087156 7.273967 9.063475 7.131988 7.297442 41 H 7.513962 7.175351 8.972960 7.353413 6.779293 42 H 8.069672 6.834445 8.704288 6.577599 6.523117 16 17 18 19 20 16 C 0.000000 17 H 4.566703 0.000000 18 H 2.617417 2.434453 0.000000 19 H 2.584799 4.853870 4.117656 0.000000 20 H 4.552794 4.276212 4.853212 2.443644 0.000000 21 H 6.145715 3.725609 5.400676 4.633861 2.411134 22 H 7.425711 3.907257 5.653319 7.200714 5.982460 23 H 5.742538 2.473419 3.919960 5.820447 5.025409 24 H 6.352865 3.677535 5.115392 5.759183 4.547318 25 H 9.183903 5.319778 7.565920 8.300506 6.343689 26 H 8.490565 5.263510 7.323985 7.191121 5.055075 27 H 9.079872 5.307750 7.628268 7.920424 5.723094 28 H 8.309502 3.772268 6.073179 8.203612 6.761263 29 H 8.052760 3.645352 6.020959 7.687831 6.078273 30 H 6.875490 2.330172 4.581007 6.995949 5.865810 31 H 9.111085 6.102569 8.074785 7.721721 5.602980 32 H 8.882150 5.195643 7.448927 7.778104 5.667344 33 H 8.896655 5.835863 7.908087 7.329385 4.980664 34 H 7.509186 6.066932 7.305055 5.735774 3.943168 35 H 6.960951 5.688106 6.916723 4.876646 2.707802 36 H 5.810273 5.069577 5.892381 4.013907 2.526420 37 H 7.290581 4.769121 6.196758 6.559901 5.250870 38 H 5.571942 3.418788 4.502907 5.112028 4.218347 39 H 6.823141 3.406091 5.190211 6.465062 5.198619 40 H 1.079283 5.204929 3.363743 2.594797 4.729832 41 H 1.077696 4.532861 2.223841 3.623431 5.394555 42 H 1.079334 5.186606 3.337680 2.648531 4.763486 21 22 23 24 25 21 H 0.000000 22 H 4.280225 0.000000 23 H 3.906015 1.748046 0.000000 24 H 3.193788 1.750264 1.756406 0.000000 25 H 3.988002 2.897552 4.160963 3.486449 0.000000 26 H 2.759525 3.489990 4.309442 3.142512 1.749506 27 H 3.334304 4.157296 4.915019 4.299943 1.748723 28 H 4.822798 3.138975 3.543312 4.282733 3.139325 29 H 4.235074 4.307038 4.329042 4.906545 3.665155 30 H 4.419756 3.686861 3.196061 4.329039 4.316592 31 H 4.262055 7.195534 7.145302 6.925910 5.502676 32 H 3.774247 5.737769 5.900773 5.781953 3.986620 33 H 3.190672 6.110354 6.301282 5.723302 4.200670 34 H 4.030145 8.034414 7.463494 7.174543 7.103043 35 H 2.840125 7.101850 6.605830 5.995082 6.298925 36 H 3.462480 7.436226 6.561565 6.373413 7.142935 37 H 4.800431 7.455372 6.741082 7.173453 6.887701 38 H 4.212809 6.686741 5.637830 6.239783 6.790195 39 H 4.313670 6.027310 5.323445 6.010004 5.790838 40 H 6.414524 7.589352 5.971624 6.382669 9.441184 41 H 6.718346 7.461166 5.726475 6.595586 9.423969 42 H 6.577542 8.293142 6.624533 7.197825 9.852746 26 27 28 29 30 26 H 0.000000 27 H 1.756395 0.000000 28 H 4.286331 3.538843 0.000000 29 H 4.308742 3.163985 1.749271 0.000000 30 H 4.924197 4.325994 1.748128 1.752870 0.000000 31 H 4.970854 3.811485 5.684546 4.117742 5.475276 32 H 3.873839 2.425082 4.025424 2.591086 4.127158 33 H 3.382461 2.501582 5.242758 4.054428 5.332569 34 H 6.020733 5.631392 7.304052 5.839847 6.534213 35 H 4.931942 5.032397 7.043640 5.881951 6.421655 36 H 6.003935 5.977174 7.152872 5.906216 6.127928 37 H 6.534554 5.616528 5.727807 4.083800 4.641754 38 H 6.365227 5.836836 5.477396 4.155076 4.048585 39 H 5.757713 4.850230 4.129822 2.622814 2.918038 40 H 8.659996 9.439033 8.845389 8.701050 7.534316 41 H 8.916579 9.430853 8.246653 8.113816 6.771015 42 H 9.086778 9.581795 8.944713 8.503346 7.433947 31 32 33 34 35 31 H 0.000000 32 H 1.749171 0.000000 33 H 1.750616 1.758195 0.000000 34 H 2.930982 4.170680 3.453199 0.000000 35 H 3.609935 4.359575 3.217561 1.748210 0.000000 36 H 4.173761 4.904157 4.326841 1.746365 1.764288 37 H 3.092408 3.548292 4.274601 3.178109 4.309301 38 H 4.267094 4.333359 4.911960 3.643267 4.249551 39 H 3.651367 3.204642 4.342999 4.323771 4.906481 40 H 9.712354 9.464255 9.336328 8.048220 7.301039 41 H 9.589339 9.230336 9.427106 8.207621 7.749904 42 H 9.189988 9.151795 9.130840 7.342643 6.960988 36 37 38 39 40 36 H 0.000000 37 H 3.489476 0.000000 38 H 3.048354 1.749868 0.000000 39 H 4.243829 1.750566 1.758157 0.000000 40 H 6.323536 8.129701 6.439707 7.655747 0.000000 41 H 6.565190 7.602168 5.853803 6.965608 1.762462 42 H 5.639178 7.201737 5.534015 6.971830 1.774480 41 42 41 H 0.000000 42 H 1.763157 0.000000 Interatomic angles: C1-C2-N3=121.5156 C2-N3-C4=119.5087 N3-C4-C5=121.3961 C2-C1-C6=120.7619 C1-C6-C7=122.9785 C6-C7-Si8=117.3791 C7-Si8-C9=109.0518 C7-Si8-C10=107.6164 C9-Si8-C10=107.3141 C7-Si8-C11=112.3356 C9-Si8-C11=109.9838 C10-Si8-C11=110.3821 C6-C7-Si12=108.3179 Si8-C7-Si12=118.4505 C7-Si12-C13=110.7122 C7-Si12-C14=108.582 C13-Si12-C14=108.6499 C7-Si12-C15=109.1255 C13-Si12-C15=110.5792 C14-Si12-C15=109.1508 C2-N3-C16=121.0526 C4-N3-C16=119.4375 C2-C1-H17=118.5369 C6-C1-H17=120.6933 C1-C2-H18=121.6433 N3-C2-H18=116.8391 N3-C4-H19=116.5854 C5-C4-H19=122.0168 C4-C5-H20=118.8934 C6-C7-H21=106.2016 Si8-C7-H21=103.5232 Si12-C7-H21=100.6801 Si8-C9-H22=109.1385 Si8-C9-H23=114.3947 H22-C9-H23=107.0243 Si8-C9-H24=111.1541 H22-C9-H24=107.027 H23-C9-H24=107.7749 Si8-C10-H25=109.1882 Si8-C10-H26=111.6061 H25-C10-H26=106.956 Si8-C10-H27=113.7131 H25-C10-H27=107.1871 H26-C10-H27=107.8849 Si8-C11-H28=109.4298 Si8-C11-H29=112.1532 H28-C11-H29=107.038 Si8-C11-H30=113.6154 H28-C11-H30=106.8764 H29-C11-H30=107.3918 Si12-C13-H31=108.7256 Si12-C13-H32=113.1493 H31-C13-H32=107.1102 Si12-C13-H33=112.3618 H31-C13-H33=107.1558 H32-C13-H33=108.0426 Si12-C14-H34=108.9252 Si12-C14-H35=112.5162 H34-C14-H35=106.8429 Si12-C14-H36=112.982 H34-C14-H36=106.8135 H35-C14-H36=108.429 Si12-C15-H37=109.966 Si12-C15-H38=112.1011 H37-C15-H38=107.0506 Si12-C15-H39=112.377 H37-C15-H39=107.1885 H38-C15-H39=107.8948 N3-C16-H40=109.0741 N3-C16-H41=108.8268 H40-C16-H41=109.5906 N3-C16-H42=109.0885 H40-C16-H42=110.58 H41-C16-H42=109.6508 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.436955 -0.804711 0.718115 2 6 0 2.792435 -0.845331 0.865027 3 7 0 3.608951 -0.171939 0.037641 4 6 0 3.082308 0.558410 -0.966019 5 6 0 1.737490 0.636879 -1.155329 6 6 0 0.848112 -0.035930 -0.296317 7 6 0 -0.630829 0.013406 -0.527514 8 14 0 -1.644461 -1.584926 -0.139944 9 6 0 -0.633891 -3.094782 -0.652124 10 6 0 -3.187820 -1.554224 -1.213342 11 6 0 -2.113715 -1.711463 1.680751 12 14 0 -1.300090 1.725095 0.138752 13 6 0 -3.169252 1.812885 -0.015905 14 6 0 -0.544229 3.108589 -0.894089 15 6 0 -0.774313 1.936360 1.932771 16 6 0 5.093111 -0.226254 0.206249 17 1 0 0.833460 -1.357648 1.402117 18 1 0 3.255685 -1.420407 1.637591 19 1 0 3.775341 1.063002 -1.605514 20 1 0 1.364214 1.213738 -1.973127 21 1 0 -0.767294 0.148051 -1.606308 22 1 0 -1.262877 -3.981340 -0.594948 23 1 0 0.237333 -3.282618 -0.032081 24 1 0 -0.295822 -3.009809 -1.683228 25 1 0 -3.701475 -2.510289 -1.128854 26 1 0 -2.942049 -1.417764 -2.264824 27 1 0 -3.897558 -0.783492 -0.934552 28 1 0 -2.694822 -2.617432 1.842767 29 1 0 -2.729379 -0.875990 2.004428 30 1 0 -1.256798 -1.762107 2.349184 31 1 0 -3.501123 2.797012 0.310538 32 1 0 -3.683362 1.081688 0.600455 33 1 0 -3.505794 1.684910 -1.041447 34 1 0 -1.023209 4.049428 -0.628641 35 1 0 -0.700927 2.965093 -1.961529 36 1 0 0.520090 3.236935 -0.717370 37 1 0 -1.154524 2.878446 2.322958 38 1 0 0.307788 1.959297 2.042164 39 1 0 -1.157912 1.145716 2.572188 40 1 0 5.536974 -0.612432 -0.698573 41 1 0 5.325780 -0.880322 1.030561 42 1 0 5.461138 0.766564 0.415607 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5579890 0.3066503 0.2393685 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1425.4415984858 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -1133.67601668 A.U. after 7 cycles Convg = 0.8220D-08 -V/T = 2.0050 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000300013 0.008903627 -0.000235380 2 6 -0.000001997 -0.000026590 -0.000000117 3 7 0.000005232 0.000001743 -0.000002838 4 6 0.000003037 0.000005348 0.000004001 5 6 -0.000011716 0.000043145 -0.000015407 6 6 -0.001829708 -0.012907027 0.000275517 7 6 0.007612203 0.002755787 0.000225228 8 14 0.000004398 0.000008279 -0.000016300 9 6 0.000006431 -0.000004433 0.000001509 10 6 -0.000000720 0.000003154 0.000000218 11 6 0.000000852 -0.000006012 0.000002429 12 14 -0.005494315 0.001278096 -0.000261935 13 6 -0.000012540 -0.000008152 -0.000001121 14 6 -0.000001578 -0.000026365 0.000005963 15 6 0.000004009 -0.000003122 0.000006353 16 6 -0.000001439 0.000000260 0.000000454 17 1 0.000006289 0.000005537 0.000009566 18 1 0.000000142 0.000006261 0.000000780 19 1 -0.000000369 -0.000005936 -0.000000395 20 1 0.000010856 0.000007266 -0.000011622 21 1 -0.000004337 -0.000017381 0.000008151 22 1 0.000001818 -0.000000647 -0.000003093 23 1 0.000000658 -0.000008309 -0.000007749 24 1 -0.000001065 -0.000000459 0.000001912 25 1 -0.000000552 -0.000000628 0.000000541 26 1 -0.000000410 -0.000000168 -0.000000133 27 1 0.000001282 0.000000697 -0.000000753 28 1 -0.000002928 0.000000313 0.000004201 29 1 0.000001452 0.000001180 -0.000001187 30 1 0.000001349 0.000003554 0.000002354 31 1 0.000002860 -0.000000421 0.000002403 32 1 0.000000270 0.000004358 -0.000001468 33 1 -0.000000983 -0.000004527 -0.000001861 34 1 -0.000003019 -0.000001884 -0.000005194 35 1 0.000005448 0.000004406 0.000002238 36 1 -0.000001502 -0.000010347 0.000016204 37 1 0.000005848 0.000000975 0.000005591 38 1 -0.000003055 -0.000002270 -0.000001672 39 1 -0.000002077 0.000000978 -0.000007017 40 1 0.000000131 0.000000223 0.000000280 41 1 -0.000000390 -0.000000106 0.000000082 42 1 0.000000145 -0.000000401 -0.000000733 ------------------------------------------------------------------- Cartesian Forces: Max 0.012907027 RMS 0.001659321 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000026( 1) 3 N 2 -0.000009( 2) 1 -0.000127( 42) 4 C 3 0.000013( 3) 2 -0.000067( 43) 1 0.000237( 82) 0 5 C 4 0.000027( 4) 3 -0.000017( 44) 2 0.000110( 83) 0 6 C 1 -0.000015( 5) 2 -0.000147( 45) 3 0.000222( 84) 0 7 C 6 0.000004( 6) 1 0.000144( 46) 2 0.000060( 85) 0 8 Si 7 0.000000( 7) 6 0.000087( 47) 1 -0.000063( 86) 0 9 C 8 0.000006( 8) 7 0.000025( 48) 6 -0.000060( 87) 0 10 C 8 -0.000001( 9) 7 -0.000002( 49) 6 -0.000007( 88) 0 11 C 8 -0.000002( 10) 7 -0.000020( 50) 6 -0.000017( 89) 0 12 Si 7 -0.000038( 11) 6 -0.000061( 51) 1 -0.019653( 90) 0 13 C 12 0.000002( 12) 7 -0.000032( 52) 6 0.000032( 91) 0 14 C 12 -0.000003( 13) 7 -0.000132( 53) 6 -0.000016( 92) 0 15 C 12 -0.000004( 14) 7 -0.000004( 54) 6 0.000002( 93) 0 16 C 3 0.000000( 15) 2 -0.000004( 55) 1 -0.000001( 94) 0 17 H 1 -0.000010( 16) 2 -0.000011( 56) 3 0.000010( 95) 0 18 H 2 0.000000( 17) 1 0.000002( 57) 6 -0.000011( 96) 0 19 H 4 0.000000( 18) 3 0.000000( 58) 2 0.000011( 97) 0 20 H 5 0.000015( 19) 4 0.000011( 59) 3 -0.000013( 98) 0 21 H 7 0.000003( 20) 6 -0.000019( 60) 1 0.000034( 99) 0 22 H 9 0.000001( 21) 8 -0.000004( 61) 7 0.000006( 100) 0 23 H 9 -0.000008( 22) 8 0.000014( 62) 7 0.000007( 101) 0 24 H 9 0.000000( 23) 8 0.000004( 63) 7 0.000002( 102) 0 25 H 10 0.000001( 24) 8 -0.000001( 64) 7 -0.000001( 103) 0 26 H 10 0.000000( 25) 8 0.000000( 65) 7 0.000001( 104) 0 27 H 10 0.000001( 26) 8 0.000001( 66) 7 0.000002( 105) 0 28 H 11 0.000000( 27) 8 0.000005( 67) 7 0.000009( 106) 0 29 H 11 0.000002( 28) 8 -0.000002( 68) 7 0.000000( 107) 0 30 H 11 0.000002( 29) 8 -0.000001( 69) 7 0.000007( 108) 0 31 H 13 0.000000( 30) 12 -0.000005( 70) 7 0.000005( 109) 0 32 H 13 0.000000( 31) 12 0.000004( 71) 7 0.000008( 110) 0 33 H 13 0.000003( 32) 12 0.000001( 72) 7 0.000007( 111) 0 34 H 14 0.000000( 33) 12 -0.000010( 73) 7 -0.000007( 112) 0 35 H 14 0.000000( 34) 12 0.000015( 74) 7 0.000002( 113) 0 36 H 14 0.000014( 35) 12 -0.000010( 75) 7 0.000023( 114) 0 37 H 15 0.000000( 36) 12 -0.000003( 76) 7 -0.000016( 115) 0 38 H 15 -0.000002( 37) 12 0.000001( 77) 7 -0.000007( 116) 0 39 H 15 0.000004( 38) 12 -0.000004( 78) 7 -0.000011( 117) 0 40 H 16 0.000000( 39) 3 0.000001( 79) 2 0.000000( 118) 0 41 H 16 0.000000( 40) 3 0.000000( 80) 2 0.000000( 119) 0 42 H 16 -0.000001( 41) 3 -0.000001( 81) 2 -0.000001( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.019652839 RMS 0.001794591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 10 out of a maximum of 130 on scan point 3 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 3 5 4 7 6 8 9 10 Trust test= 2.60D-01 RLast= 3.40D-02 DXMaxT set to 5.30D-02 Eigenvalues --- 0.00016 0.00098 0.00259 0.00384 0.00481 Eigenvalues --- 0.00525 0.00710 0.01223 0.02755 0.03612 Eigenvalues --- 0.04096 0.07215 0.07613 0.07733 0.07827 Eigenvalues --- 0.07875 0.07919 0.07968 0.08059 0.08165 Eigenvalues --- 0.08186 0.08364 0.08587 0.08765 0.09064 Eigenvalues --- 0.10212 0.10393 0.12117 0.12508 0.15684 Eigenvalues --- 0.16695 0.17237 0.17778 0.18322 0.18362 Eigenvalues --- 0.18613 0.19072 0.19489 0.19746 0.20072 Eigenvalues --- 0.20272 0.20468 0.20752 0.21762 0.22050 Eigenvalues --- 0.22976 0.23096 0.24243 0.25743 0.28197 Eigenvalues --- 0.29632 0.29905 0.30174 0.30254 0.30975 Eigenvalues --- 0.31037 0.31337 0.31650 0.31880 0.32260 Eigenvalues --- 0.32428 0.32564 0.32752 0.33173 0.33385 Eigenvalues --- 0.33657 0.33735 0.34126 0.34345 0.34803 Eigenvalues --- 0.34974 0.35144 0.35295 0.36397 0.37285 Eigenvalues --- 0.37633 0.38249 0.38300 0.38341 0.38392 Eigenvalues --- 0.38411 0.38466 0.38504 0.38514 0.38558 Eigenvalues --- 0.38596 0.38746 0.38817 0.39025 0.39159 Eigenvalues --- 0.39290 0.39307 0.39485 0.39684 0.40101 Eigenvalues --- 0.40628 0.40863 0.41103 0.41241 0.41317 Eigenvalues --- 0.41620 0.43156 0.43569 0.44569 0.46111 Eigenvalues --- 0.47282 0.47514 0.49084 0.51332 0.51877 Eigenvalues --- 0.56011 0.57001 0.61199 0.62990 0.69882 Eigenvalues --- 0.79641 2.00373 3.42664 24.156811000.00000 RFO step: Lambda=-2.94696767D-06. Quartic linear search produced a step of -0.43475. Maximum step size ( 0.053) exceeded in Quadratic search. -- Step size scaled by 0.422 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57763 -0.00003 0.00001 0.00011 0.00012 2.57775 r2 2.53866 -0.00001 -0.00001 -0.00004 -0.00005 2.53861 r3 2.54805 0.00001 0.00001 0.00002 0.00004 2.54808 r4 2.57068 0.00003 -0.00002 0.00000 -0.00002 2.57066 r5 2.65022 -0.00002 -0.00001 -0.00015 -0.00016 2.65006 r6 2.83027 0.00000 -0.00005 0.00040 0.00036 2.83063 r7 3.65081 0.00000 -0.00008 -0.00006 -0.00014 3.65067 r8 3.56715 0.00001 0.00001 0.00005 0.00006 3.56721 r9 3.55303 0.00000 0.00001 -0.00007 -0.00006 3.55297 r10 3.56109 0.00000 -0.00002 0.00007 0.00005 3.56114 r11 3.69426 -0.00004 0.00002 -0.00063 -0.00062 3.69364 r12 3.54816 0.00000 -0.00001 -0.00011 -0.00012 3.54803 r13 3.56159 0.00000 0.00002 0.00004 0.00006 3.56165 r14 3.55529 0.00000 -0.00002 -0.00018 -0.00020 3.55509 r15 2.82456 0.00000 0.00000 0.00004 0.00004 2.82460 r16 2.01573 -0.00001 -0.00001 -0.00007 -0.00009 2.01564 r17 2.01959 0.00000 0.00000 0.00000 0.00000 2.01959 r18 2.02109 0.00000 0.00000 0.00000 0.00000 2.02109 r19 2.01847 0.00001 0.00000 0.00012 0.00012 2.01859 r20 2.07056 0.00000 -0.00001 0.00008 0.00008 2.07064 r21 2.05701 0.00000 0.00000 -0.00001 -0.00001 2.05700 r22 2.05170 -0.00001 -0.00002 0.00006 0.00004 2.05174 r23 2.05684 0.00000 0.00000 -0.00002 -0.00001 2.05683 r24 2.05715 0.00000 0.00000 0.00001 0.00002 2.05716 r25 2.05680 0.00000 0.00000 -0.00002 -0.00002 2.05678 r26 2.04883 0.00000 0.00000 -0.00002 -0.00002 2.04881 r27 2.05686 0.00000 0.00000 -0.00004 -0.00004 2.05682 r28 2.05435 0.00000 0.00001 0.00018 0.00018 2.05454 r29 2.05596 0.00000 0.00001 -0.00009 -0.00008 2.05588 r30 2.05730 0.00000 0.00000 0.00000 0.00000 2.05730 r31 2.05177 0.00000 0.00001 0.00010 0.00011 2.05188 r32 2.05396 0.00000 -0.00001 -0.00006 -0.00007 2.05390 r33 2.05717 0.00000 0.00000 0.00002 0.00002 2.05719 r34 2.05674 0.00000 0.00000 0.00000 0.00000 2.05674 r35 2.05318 0.00001 0.00001 0.00009 0.00009 2.05328 r36 2.05653 0.00000 0.00000 0.00004 0.00004 2.05657 r37 2.05575 0.00000 -0.00001 -0.00006 -0.00007 2.05568 r38 2.05374 0.00000 0.00002 0.00007 0.00009 2.05383 r39 2.03955 0.00000 0.00002 0.00004 0.00006 2.03961 r40 2.03655 0.00000 0.00000 0.00000 -0.00001 2.03654 r41 2.03965 0.00000 -0.00002 -0.00004 -0.00006 2.03958 a1 2.12085 -0.00013 0.00001 0.00005 0.00006 2.12091 a2 2.08582 -0.00007 0.00000 0.00007 0.00007 2.08589 a3 2.11876 -0.00002 0.00000 -0.00015 -0.00016 2.11861 a4 2.10769 -0.00015 0.00000 -0.00015 -0.00015 2.10754 a5 2.14638 0.00014 0.00008 0.00107 0.00114 2.14752 a6 2.04865 0.00009 0.00016 -0.00042 -0.00025 2.04840 a7 1.90331 0.00002 0.00009 -0.00132 -0.00123 1.90208 a8 1.87826 0.00000 0.00003 0.00155 0.00157 1.87983 a9 1.96063 -0.00002 -0.00015 -0.00066 -0.00081 1.95982 a10 1.89050 -0.00006 -0.00006 -0.00018 -0.00023 1.89027 a11 1.93229 -0.00003 0.00008 0.00007 0.00015 1.93244 a12 1.89511 -0.00013 -0.00016 -0.00150 -0.00166 1.89345 a13 1.90460 0.00000 0.00002 0.00050 0.00051 1.90511 a14 2.11277 0.00000 0.00003 -0.00002 0.00000 2.11277 a15 2.06886 -0.00001 -0.00002 -0.00006 -0.00008 2.06878 a16 2.12308 0.00000 -0.00001 -0.00002 -0.00003 2.12305 a17 2.03480 0.00000 0.00000 0.00003 0.00002 2.03482 a18 2.07508 0.00001 0.00000 0.00014 0.00013 2.07522 a19 1.85357 -0.00002 0.00004 -0.00077 -0.00073 1.85283 a20 1.90483 0.00000 -0.00004 0.00025 0.00021 1.90503 a21 1.99656 0.00001 0.00013 -0.00046 -0.00033 1.99623 a22 1.94001 0.00000 -0.00004 0.00014 0.00009 1.94010 a23 1.90569 0.00000 -0.00003 -0.00048 -0.00051 1.90518 a24 1.94789 0.00000 0.00004 0.00069 0.00073 1.94862 a25 1.98467 0.00000 0.00000 -0.00026 -0.00025 1.98442 a26 1.90991 0.00000 0.00007 0.00076 0.00083 1.91074 a27 1.95744 0.00000 -0.00006 -0.00120 -0.00126 1.95619 a28 1.98296 0.00000 -0.00003 0.00063 0.00060 1.98356 a29 1.89762 -0.00001 -0.00001 -0.00003 -0.00004 1.89758 a30 1.97483 0.00000 -0.00003 -0.00077 -0.00080 1.97403 a31 1.96108 0.00000 0.00003 0.00067 0.00070 1.96178 a32 1.90110 -0.00001 0.00005 -0.00028 -0.00023 1.90087 a33 1.96378 0.00001 -0.00001 0.00043 0.00042 1.96420 a34 1.97191 -0.00001 -0.00001 -0.00016 -0.00017 1.97173 a35 1.91927 0.00000 -0.00003 -0.00018 -0.00021 1.91906 a36 1.95653 0.00000 0.00010 0.00074 0.00084 1.95738 a37 1.96135 0.00000 -0.00008 -0.00062 -0.00070 1.96065 a38 1.90370 0.00000 0.00005 0.00007 0.00011 1.90381 a39 1.89939 0.00000 0.00000 0.00000 0.00000 1.89939 a40 1.90395 0.00000 -0.00005 -0.00011 -0.00015 1.90380 d1 -0.00453 0.00024 0.00000 0.00005 0.00005 -0.00448 d2 0.00805 0.00011 0.00000 -0.00050 -0.00050 0.00755 d3 -0.01768 0.00022 0.00002 0.00195 0.00197 -0.01571 d4 3.10976 0.00006 0.00006 -0.00075 -0.00069 3.10907 d6 5.62348 -0.00006 -0.00088 -0.00359 -0.00447 5.61901 d7 3.59708 -0.00001 -0.00078 -0.00409 -0.00488 3.59220 d8 1.47296 -0.00002 -0.00079 -0.00412 -0.00490 1.46806 d10 3.20609 0.00003 0.00049 -0.00221 -0.00171 3.20438 d11 1.12573 -0.00002 0.00046 -0.00260 -0.00214 1.12359 d12 5.33415 0.00000 0.00047 -0.00218 -0.00171 5.33245 d13 3.14403 0.00000 0.00074 0.00098 0.00172 3.14575 d14 3.14159 0.00001 0.00016 -0.00001 0.00015 3.14174 d15 3.13334 -0.00001 -0.00003 0.00079 0.00077 3.13410 d16 3.15775 0.00001 0.00000 -0.00006 -0.00006 3.15770 d17 3.15944 -0.00001 -0.00006 0.00002 -0.00004 3.15939 d18 3.70754 0.00003 0.00010 0.00005 0.00015 3.70769 d19 3.30884 0.00001 -0.00021 -0.00156 -0.00176 3.30707 d20 1.21713 0.00001 -0.00023 -0.00146 -0.00170 1.21543 d21 5.36512 0.00000 -0.00029 -0.00121 -0.00150 5.36362 d22 2.99329 0.00000 -0.00135 -0.00936 -0.01071 2.98258 d23 0.93325 0.00000 -0.00134 -0.00941 -0.01075 0.92250 d24 5.08145 0.00000 -0.00138 -0.00987 -0.01125 5.07020 d25 3.12579 0.00001 -0.00012 0.01417 0.01404 3.13983 d26 1.05539 0.00000 -0.00015 0.01431 0.01417 1.06955 d27 5.20890 0.00001 -0.00009 0.01531 0.01522 5.22412 d28 3.19669 0.00001 0.00068 0.01110 0.01178 3.20847 d29 1.12206 0.00001 0.00071 0.01166 0.01237 1.13443 d30 5.26386 0.00001 0.00070 0.01153 0.01223 5.27609 d31 2.99578 -0.00001 0.00077 -0.00065 0.00012 2.99590 d32 0.93147 0.00000 0.00075 -0.00065 0.00010 0.93157 d33 5.06445 0.00002 0.00080 -0.00083 -0.00003 5.06443 d34 3.15825 -0.00002 -0.00158 -0.01731 -0.01889 3.13936 d35 1.08196 -0.00001 -0.00159 -0.01765 -0.01924 1.06273 d36 5.24066 -0.00001 -0.00162 -0.01777 -0.01939 5.22128 d37 2.11382 0.00000 -0.00807 -0.01292 -0.02099 2.09283 d38 6.31100 0.00000 -0.00828 -0.01328 -0.02156 6.28944 d39 4.22357 0.00000 -0.00806 -0.01293 -0.02099 4.20258 d5 5.71698 -0.00006 0.00016 -0.00071 -0.00055 5.71642 d9 1.83260 -0.01965 0.00000 0.00000 0.00000 1.83260 Item Value Threshold Converged? Maximum Force 0.000237 0.002500 YES RMS Force 0.000044 0.001667 YES Maximum Displacement 0.021557 0.010000 NO RMS Displacement 0.005765 0.006667 YES Predicted change in Energy=-1.902789D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.364085( 1) 3 3 N 2 1.343372( 2) 1 121.519( 42) 4 4 C 3 1.348387( 3) 2 119.513( 43) 1 -0.257( 82) 0 5 5 C 4 1.360332( 4) 3 121.387( 44) 2 0.432( 83) 0 6 6 C 1 1.402352( 5) 2 120.753( 45) 3 -0.900( 84) 0 7 7 C 6 1.497905( 6) 1 123.044( 46) 2 178.137( 85) 0 8 8 Si 7 1.931851( 7) 6 117.365( 47) 1 327.527( 86) 0 9 9 C 8 1.887689( 8) 7 108.981( 48) 6 321.945( 87) 0 10 10 C 8 1.880148( 9) 7 107.707( 49) 6 205.818( 88) 0 11 11 C 8 1.884472( 10) 7 112.289( 50) 6 84.113( 89) 0 12 12 Si 7 1.954591( 11) 6 108.304( 51) 1 105.000( 90) 0 13 13 C 12 1.877538( 12) 7 110.721( 52) 6 183.597( 91) 0 14 14 C 12 1.884746( 13) 7 108.487( 53) 6 64.377( 92) 0 15 15 C 12 1.881271( 14) 7 109.155( 54) 6 305.527( 93) 0 16 16 C 3 1.494715( 15) 2 121.053( 55) 1 180.238( 94) 0 17 17 H 1 1.066633( 16) 2 118.532( 56) 3 180.009( 95) 0 18 18 H 2 1.068722( 17) 1 121.642( 57) 6 179.571( 96) 0 19 19 H 4 1.069513( 18) 3 116.587( 58) 2 180.923( 97) 0 20 20 H 5 1.068191( 19) 4 118.901( 59) 3 181.020( 98) 0 21 21 H 7 1.095736( 20) 6 106.160( 60) 1 212.435( 99) 0 22 22 H 9 1.088518( 21) 8 109.150( 61) 7 189.481(100) 0 23 23 H 9 1.085734( 22) 8 114.376( 62) 7 69.639(101) 0 24 24 H 9 1.088426( 23) 8 111.160( 63) 7 307.313(102) 0 25 25 H 10 1.088604( 24) 8 109.159( 64) 7 170.889(103) 0 26 26 H 10 1.088403( 25) 8 111.648( 65) 7 52.856(104) 0 27 27 H 10 1.084184( 26) 8 113.699( 66) 7 290.501(105) 0 28 28 H 11 1.088423( 27) 8 109.477( 67) 7 179.899(106) 0 29 29 H 11 1.087215( 28) 8 112.081( 68) 7 61.281(107) 0 30 30 H 11 1.087926( 29) 8 113.650( 69) 7 299.320(108) 0 31 31 H 13 1.088676( 30) 12 108.723( 70) 7 183.832(109) 0 32 32 H 13 1.085809( 31) 12 113.104( 71) 7 64.998(110) 0 33 33 H 13 1.086875( 32) 12 112.402( 72) 7 302.298(111) 0 34 34 H 14 1.088616( 33) 12 108.912( 73) 7 171.652(112) 0 35 35 H 14 1.088381( 34) 12 112.540( 74) 7 53.375(113) 0 36 36 H 14 1.086547( 35) 12 112.972( 75) 7 290.170(114) 0 37 37 H 15 1.088290( 36) 12 109.954( 76) 7 179.872(115) 0 38 38 H 15 1.087821( 37) 12 112.149( 77) 7 60.890(116) 0 39 39 H 15 1.086839( 38) 12 112.337( 78) 7 299.157(117) 0 40 40 H 16 1.079314( 39) 3 109.081( 79) 2 119.910(118) 0 41 41 H 16 1.077692( 40) 3 108.827( 80) 2 360.358(119) 0 42 42 H 16 1.079302( 41) 3 109.080( 81) 2 240.790(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.364085 3 7 0 1.145181 0.000000 2.066374 4 6 0 2.324861 -0.005257 1.413322 5 6 0 2.382299 -0.001818 0.054207 6 6 0 1.205000 0.018931 -0.717083 7 6 0 1.265845 -0.020943 -2.213220 8 14 0 -0.113778 -1.013262 -3.131909 9 6 0 -0.516100 -2.567889 -2.139617 10 6 0 0.587041 -1.570159 -4.785292 11 6 0 -1.675773 0.008237 -3.392574 12 14 0 1.712483 1.769590 -2.857373 13 6 0 1.699574 1.822809 -4.734113 14 6 0 3.442573 2.208246 -2.251867 15 6 0 0.480182 3.004249 -2.152936 16 6 0 1.133027 -0.005324 3.561030 17 1 0 -0.937089 0.000140 -0.509480 18 1 0 -0.909822 -0.007477 1.924740 19 1 0 3.206762 -0.020414 2.018201 20 1 0 3.338151 -0.022869 -0.422168 21 1 0 2.183543 -0.563331 -2.466762 22 1 0 -1.165293 -3.210997 -2.731082 23 1 0 -1.025708 -2.380048 -1.199493 24 1 0 0.384602 -3.138544 -1.921073 25 1 0 -0.108645 -2.265079 -5.252375 26 1 0 1.530465 -2.099133 -4.663812 27 1 0 0.748063 -0.758589 -5.485921 28 1 0 -2.419288 -0.592115 -3.913559 29 1 0 -1.491390 0.888156 -4.003951 30 1 0 -2.135454 0.346755 -2.466463 31 1 0 2.017954 2.812273 -5.057859 32 1 0 0.715331 1.649220 -5.158513 33 1 0 2.387223 1.104966 -5.173585 34 1 0 3.757731 3.136015 -2.726213 35 1 0 4.180703 1.452971 -2.515105 36 1 0 3.487250 2.372817 -1.178785 37 1 0 0.718462 4.007127 -2.501986 38 1 0 0.502631 3.031248 -1.065682 39 1 0 -0.540097 2.790913 -2.460735 40 1 0 1.640688 -0.889640 3.914846 41 1 0 0.110235 -0.015130 3.900473 42 1 0 1.625980 0.884783 3.921028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364085 0.000000 3 N 2.362486 1.343372 0.000000 4 C 2.720751 2.325388 1.348387 0.000000 5 C 2.382916 2.718663 2.362049 1.360332 0.000000 6 C 1.402352 2.404921 2.784164 2.406927 1.407605 7 C 2.549735 3.794722 4.281346 3.778038 2.527461 8 Si 3.293706 4.610164 5.443695 5.255679 4.171901 9 C 3.382066 4.374511 5.200410 5.221256 4.449528 10 C 5.070408 6.373763 7.051400 6.625085 5.394756 11 C 3.783892 5.043222 6.144751 6.253150 5.324316 12 Si 3.772085 4.887203 5.262752 4.665182 3.473304 13 C 5.350047 6.587807 7.062337 6.443893 5.169467 14 C 4.668893 5.459191 5.366709 4.425210 3.365493 15 C 3.727093 4.650326 5.222099 5.017785 4.186403 16 C 3.736939 2.471911 1.494715 2.456241 3.722701 17 H 1.066633 2.094847 3.312231 3.786491 3.366909 18 H 2.128957 1.068722 2.059892 3.274863 3.786421 19 H 3.789046 3.272859 2.062245 1.069513 2.130107 20 H 3.364819 3.786090 3.316999 2.096686 1.068191 21 H 3.342173 4.445289 4.684534 3.922559 2.590383 22 H 4.373468 5.332805 6.218069 6.295556 5.535529 23 H 2.855781 3.645358 4.587294 4.867519 4.340766 24 H 3.699851 4.559675 5.131147 4.969938 4.210887 25 H 5.720999 6.994279 7.763166 7.447165 6.283866 26 H 5.338523 6.563858 7.060468 6.476646 5.232978 27 H 5.588415 6.932362 7.600679 7.117117 5.825500 28 H 4.638912 5.835845 6.986819 7.157305 6.256745 29 H 4.364022 5.641709 6.677512 6.686464 5.680331 30 H 3.280830 4.399262 5.606194 5.922082 5.185111 31 H 6.128862 7.295367 7.708781 7.064619 5.846800 32 H 5.462772 6.765790 7.423185 6.965407 5.716394 33 H 5.803944 7.047050 7.428366 6.680107 5.343670 34 H 5.602443 6.378532 6.295149 5.390404 4.412318 35 H 5.090694 5.885365 5.684670 4.582916 3.457172 36 H 4.379578 4.925176 4.652591 3.704781 2.894836 37 H 4.778408 5.614246 6.091721 5.831756 5.037272 38 H 3.252196 3.917253 4.405804 4.322770 3.739892 39 H 3.759803 4.765517 5.578895 5.570894 4.760743 40 H 4.336973 3.160648 2.110412 2.740045 4.030229 41 H 3.902060 2.538827 2.106006 3.330253 4.467238 42 H 4.336025 3.156677 2.110391 2.751217 4.038611 6 7 8 9 10 6 C 0.000000 7 C 1.497905 0.000000 8 Si 2.938704 1.931851 0.000000 9 C 3.417225 3.109289 1.887689 0.000000 10 C 4.411055 3.078376 1.880148 3.035125 0.000000 11 C 3.931567 3.169360 1.884472 3.090496 3.090521 12 Si 2.811261 1.954591 3.339890 4.929044 4.017139 13 C 4.431152 3.153164 3.728083 5.560472 3.571075 14 C 3.486459 3.115914 4.878547 6.204446 5.371094 15 C 3.391042 3.126130 4.177508 5.660519 5.278818 16 C 4.278787 5.775799 6.882288 6.464034 8.509283 17 H 2.152207 2.784976 2.929497 3.070724 4.803267 18 H 3.384140 4.675086 5.216799 4.819723 7.050327 19 H 3.389746 4.655328 6.207686 6.134882 7.453332 20 H 2.153847 2.739037 4.498821 4.927678 5.385124 21 H 2.087571 1.095736 2.433628 3.378365 2.989666 22 H 4.484074 4.044139 2.469086 1.088518 3.159557 23 H 3.311174 3.441545 2.536523 1.085734 4.014329 24 H 3.477397 3.252902 2.496263 1.088426 3.271783 25 H 5.245116 4.020178 2.462407 3.153883 1.088604 26 H 4.490968 3.224019 2.495873 3.283248 1.088403 27 H 4.853364 3.394523 2.519723 4.008668 1.084184 28 H 4.870965 4.098487 2.470570 3.266906 3.279406 29 H 4.339305 3.411088 2.504728 4.046131 3.312655 30 H 3.785028 3.430477 2.525794 3.350266 4.057524 31 H 5.225513 4.084697 4.784170 6.624477 4.618172 32 H 4.756461 3.430344 3.447225 5.330493 3.243478 33 H 4.736828 3.359899 3.861391 5.578898 3.247725 34 H 4.502139 4.054509 5.689436 7.151521 6.036651 35 H 3.760873 3.280237 4.990524 6.194212 5.216078 36 H 3.310984 3.425607 5.314850 6.431219 6.079898 37 H 4.396397 4.075336 5.127741 6.699722 6.028007 38 H 3.112700 3.348912 4.583374 5.791501 5.917395 39 H 3.710737 3.351004 3.886383 5.368468 5.068822 40 H 4.740263 6.200673 7.262933 6.642649 8.790090 41 H 4.745682 6.221955 7.106395 6.587227 8.836740 42 H 4.736982 6.211203 7.508212 7.296634 9.105281 11 12 13 14 15 11 C 0.000000 12 Si 3.856044 0.000000 13 C 4.060217 1.877538 0.000000 14 C 5.686714 1.884746 3.057475 0.000000 15 C 3.893704 1.881271 3.089529 3.069066 0.000000 16 C 7.499477 6.684459 8.513075 6.635034 6.491006 17 H 2.976231 3.957750 5.302983 5.205101 3.705979 18 H 5.372221 5.736119 7.382359 6.426260 5.256430 19 H 7.288103 5.404462 7.159806 4.822449 5.829341 20 H 5.827840 3.433065 4.968333 2.887313 4.508547 21 H 4.009755 2.411844 3.326976 3.051717 3.965798 22 H 3.325903 5.753589 6.128523 7.129535 6.455318 23 H 3.306977 5.240777 6.130636 6.490413 5.671632 24 H 4.038897 5.170077 5.852979 6.168369 6.147910 25 H 3.329071 5.033000 4.499897 6.451731 6.141584 26 H 4.041907 4.273566 3.926216 5.294068 5.783779 27 H 3.293190 3.772407 2.852053 5.149913 5.033835 28 H 1.088423 4.874906 4.844604 6.705569 4.943739 29 H 1.087215 3.515162 3.404256 5.399669 3.433831 30 H 1.087926 4.121151 4.693443 5.884351 3.741942 31 H 4.927413 2.454106 1.088676 3.204369 3.292441 32 H 3.395400 2.510785 1.085809 4.024791 3.305282 33 H 4.569765 2.502366 1.086875 3.296578 4.045788 34 H 6.304760 2.463202 3.161042 1.088616 3.329916 35 H 6.095533 2.511874 3.349146 1.088381 4.028833 36 H 6.094990 2.516215 4.017294 1.086547 3.223374 37 H 4.745168 2.474055 3.273563 3.274036 1.088290 38 H 4.393002 2.503134 4.043560 3.275305 1.087821 39 H 3.146645 2.504903 3.334906 4.030481 1.086839 40 H 8.074868 7.275961 9.064510 7.132463 7.302543 41 H 7.508589 7.170837 8.969955 7.341605 6.774753 42 H 8.072093 6.836453 8.706134 6.569337 6.534373 16 17 18 19 20 16 C 0.000000 17 H 4.566669 0.000000 18 H 2.617381 2.434385 0.000000 19 H 2.584749 4.853977 4.117665 0.000000 20 H 4.552884 4.276193 4.853194 2.443905 0.000000 21 H 6.144041 3.726499 5.400294 4.632130 2.409478 22 H 7.426257 3.911392 5.657251 7.200720 5.981326 23 H 5.741256 2.479770 3.924711 5.816805 5.020338 24 H 6.358511 3.686569 5.125368 5.762395 4.547263 25 H 9.182829 5.320957 7.566349 8.300104 6.343407 26 H 8.496471 5.268229 7.330692 7.195856 5.056693 27 H 9.086415 5.308518 7.630901 7.931075 5.735106 28 H 8.296551 3.759712 6.058550 8.195429 6.757364 29 H 8.056973 3.647896 6.024098 7.691842 6.081415 30 H 6.865683 2.320777 4.572781 6.984719 5.854581 31 H 9.110828 6.109674 8.079576 7.714143 5.592010 32 H 8.884954 5.202255 7.453740 7.778182 5.666395 33 H 8.893776 5.833144 7.905331 7.325292 4.975162 34 H 7.502434 6.065390 7.300614 5.725039 3.932330 35 H 6.952293 5.685512 6.910759 4.865212 2.695994 36 H 5.802049 5.064814 5.884888 4.003367 2.516746 37 H 7.282293 4.771464 6.193889 6.545595 5.237297 38 H 5.569977 3.401437 4.491270 5.112270 4.216861 39 H 6.846893 3.428325 5.215369 6.481001 5.207104 40 H 1.079314 5.197240 3.353183 2.608717 4.737337 41 H 1.077692 4.532638 2.223532 3.623735 5.394880 42 H 1.079302 5.194355 3.348371 2.634199 4.755913 21 22 23 24 25 21 H 0.000000 22 H 4.277231 0.000000 23 H 3.899452 1.748064 0.000000 24 H 3.188368 1.750297 1.756408 0.000000 25 H 3.988698 2.892782 4.156931 3.479053 0.000000 26 H 2.759027 3.498399 4.314445 3.148967 1.749465 27 H 3.348738 4.155042 4.914149 4.301678 1.748715 28 H 4.824946 3.135171 3.536230 4.279731 3.151239 29 H 4.239681 4.304601 4.331628 4.906326 3.662436 30 H 4.413841 3.697139 3.205028 4.335371 4.323301 31 H 4.258627 7.199078 7.149199 6.922390 5.508154 32 H 3.781078 5.748989 5.911011 5.789048 4.001185 33 H 3.186156 6.100306 6.291806 5.709352 4.194373 34 H 4.028715 8.032481 7.459163 7.169124 7.106488 35 H 2.838390 7.097811 6.597695 5.987092 6.301988 36 H 3.461141 7.432009 6.554154 6.368085 7.143856 37 H 4.799665 7.463399 6.747934 7.177014 6.898500 38 H 4.208264 6.672417 5.624575 6.229924 6.778874 39 H 4.320788 6.040438 5.344660 6.025344 5.791586 40 H 6.412963 7.578298 5.957134 6.379128 9.433449 41 H 6.718692 7.471149 5.735229 6.612216 9.427875 42 H 6.573566 8.295613 6.626485 7.201272 9.853014 26 27 28 29 30 26 H 0.000000 27 H 1.756438 0.000000 28 H 4.293545 3.540078 0.000000 29 H 4.300107 3.150104 1.749391 0.000000 30 H 4.924396 4.318979 1.748178 1.752656 0.000000 31 H 4.951245 3.814042 5.708625 4.138652 5.481323 32 H 3.867728 2.430187 4.049609 2.604199 4.131649 33 H 3.355615 2.501447 5.250743 4.056931 5.325223 34 H 6.010140 5.642875 7.311930 5.851389 6.525111 35 H 4.925256 5.049729 7.049677 5.891377 6.412482 36 H 5.997729 5.988344 7.152413 5.913766 6.113742 37 H 6.528342 5.622881 5.743783 4.106984 4.641597 38 H 6.350102 5.827659 5.456810 4.147576 4.015991 39 H 5.749203 4.838396 4.133636 2.628110 2.918751 40 H 8.664202 9.443960 8.823597 8.699300 7.517249 41 H 8.927884 9.437370 8.233499 8.115482 6.761062 42 H 9.089134 9.589687 8.940144 8.516061 7.432221 31 32 33 34 35 31 H 0.000000 32 H 1.749185 0.000000 33 H 1.750614 1.758312 0.000000 34 H 2.927150 4.169273 3.463103 0.000000 35 H 3.604273 4.362903 3.225708 1.748173 0.000000 36 H 4.171231 4.903607 4.333120 1.746472 1.764298 37 H 3.106258 3.552023 4.283077 3.169585 4.302441 38 H 4.275701 4.325102 4.912954 3.655682 4.256759 39 H 3.645426 3.187094 4.332572 4.319826 4.907036 40 H 9.713697 9.467203 9.334632 8.049313 7.299574 41 H 9.585682 9.230462 9.422199 8.194322 7.738455 42 H 9.191804 9.157058 9.129072 7.334727 6.947896 36 37 38 39 40 36 H 0.000000 37 H 3.476783 0.000000 38 H 3.058476 1.749826 0.000000 39 H 4.247084 1.750670 1.758184 0.000000 40 H 6.324436 8.124319 6.440047 7.677911 0.000000 41 H 6.550220 7.585510 5.839272 6.982963 1.762743 42 H 5.629091 7.199148 5.544051 7.003722 1.774494 41 42 41 H 0.000000 42 H 1.762881 0.000000 Interatomic angles: C1-C2-N3=121.5189 C2-N3-C4=119.5126 N3-C4-C5=121.3871 C2-C1-C6=120.7533 C1-C6-C7=123.0441 C6-C7-Si8=117.3647 C7-Si8-C9=108.9812 C7-Si8-C10=107.7066 C9-Si8-C10=107.3237 C7-Si8-C11=112.2892 C9-Si8-C11=110.0277 C10-Si8-C11=110.3576 C6-C7-Si12=108.3045 Si8-C7-Si12=118.4906 C7-Si12-C13=110.7208 C7-Si12-C14=108.4868 C13-Si12-C14=108.714 C7-Si12-C15=109.1548 C13-Si12-C15=110.5596 C14-Si12-C15=109.1622 C2-N3-C16=121.0528 C4-N3-C16=119.4328 C2-C1-H17=118.5322 C6-C1-H17=120.7081 C1-C2-H18=121.6415 N3-C2-H18=116.8379 N3-C4-H19=116.5868 C5-C4-H19=122.0242 C4-C5-H20=118.9011 C6-C7-H21=106.1596 Si8-C7-H21=103.5215 Si12-C7-H21=100.7087 Si8-C9-H22=109.1505 Si8-C9-H23=114.3758 H22-C9-H23=107.0244 Si8-C9-H24=111.1595 H22-C9-H24=107.0306 H23-C9-H24=107.7738 Si8-C10-H25=109.1589 Si8-C10-H26=111.6478 H25-C10-H26=106.9524 Si8-C10-H27=113.6986 H25-C10-H27=107.1866 H26-C10-H27=107.8903 Si8-C11-H28=109.4774 Si8-C11-H29=112.0813 H28-C11-H29=107.0434 Si8-C11-H30=113.6497 H28-C11-H30=106.8855 H29-C11-H30=107.3687 Si12-C13-H31=108.7234 Si12-C13-H32=113.1036 H31-C13-H32=107.1072 Si12-C13-H33=112.4019 H31-C13-H33=107.158 H32-C13-H33=108.0515 Si12-C14-H34=108.9119 Si12-C14-H35=112.5401 H34-C14-H35=106.8391 Si12-C14-H36=112.972 H34-C14-H36=106.8189 H35-C14-H36=108.4263 Si12-C15-H37=109.954 Si12-C15-H38=112.1494 H37-C15-H38=107.0481 Si12-C15-H39=112.3369 H37-C15-H39=107.193 H38-C15-H39=107.8967 N3-C16-H40=109.0805 N3-C16-H41=108.8269 H40-C16-H41=109.6143 N3-C16-H42=109.0796 H40-C16-H42=110.5814 H41-C16-H42=109.628 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.436801 -0.805616 0.719334 2 6 0 2.792456 -0.846842 0.865031 3 7 0 3.608510 -0.172649 0.037886 4 6 0 3.081373 0.559282 -0.964388 5 6 0 1.736440 0.637967 -1.152716 6 6 0 0.847647 -0.037171 -0.295053 7 6 0 -0.631333 0.013338 -0.526975 8 14 0 -1.645891 -1.584515 -0.140213 9 6 0 -0.637405 -3.093083 -0.660353 10 6 0 -3.193918 -1.551106 -1.206728 11 6 0 -2.107972 -1.714166 1.682122 12 14 0 -1.298946 1.725589 0.138543 13 6 0 -3.167604 1.816722 -0.019456 14 6 0 -0.536761 3.106160 -0.893623 15 6 0 -0.776637 1.936212 1.933540 16 6 0 5.092895 -0.229429 0.203873 17 1 0 0.833819 -1.359160 1.403226 18 1 0 3.256122 -1.422217 1.637121 19 1 0 3.774089 1.064506 -1.603724 20 1 0 1.362452 1.216099 -1.969373 21 1 0 -0.766397 0.147659 -1.606026 22 1 0 -1.265767 -3.980018 -0.602224 23 1 0 0.236642 -3.281825 -0.044530 24 1 0 -0.303893 -3.005793 -1.692740 25 1 0 -3.701336 -2.511168 -1.130118 26 1 0 -2.954177 -1.401848 -2.257854 27 1 0 -3.906927 -0.787819 -0.916098 28 1 0 -2.677773 -2.626564 1.848020 29 1 0 -2.732677 -0.885126 2.005344 30 1 0 -1.248889 -1.752540 2.348520 31 1 0 -3.497132 2.805411 0.295379 32 1 0 -3.683762 1.094044 0.605283 33 1 0 -3.503973 1.677665 -1.043573 34 1 0 -1.013758 4.048462 -0.629762 35 1 0 -0.691242 2.962713 -1.961393 36 1 0 0.527542 3.231516 -0.714373 37 1 0 -1.140125 2.887674 2.316910 38 1 0 0.305105 1.938421 2.048361 39 1 0 -1.178999 1.156571 2.575010 40 1 0 5.533183 -0.633927 -0.694707 41 1 0 5.325160 -0.868569 1.039920 42 1 0 5.464967 0.765724 0.393940 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5581024 0.3066886 0.2393876 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1425.5031776428 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.67601211 A.U. after 10 cycles Convg = 0.3338D-08 -V/T = 2.0050 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000286905 0.008521589 -0.000237160 2 6 0.000015185 0.000168419 -0.000006339 3 7 -0.000017523 -0.000018161 0.000018773 4 6 -0.000014797 -0.000024993 -0.000019655 5 6 0.000076572 -0.000231597 0.000093165 6 6 -0.001725639 -0.012446552 0.000176729 7 6 0.007436126 0.002556019 0.000246251 8 14 -0.000029886 0.000018503 0.000110762 9 6 -0.000054713 0.000025847 -0.000006526 10 6 0.000006396 -0.000019727 0.000009755 11 6 -0.000001544 0.000035491 -0.000011579 12 14 -0.005413662 0.001200035 -0.000195451 13 6 0.000045170 0.000031587 0.000009704 14 6 0.000026516 0.000127916 -0.000050487 15 6 -0.000003717 0.000030377 -0.000030937 16 6 0.000001915 0.000000044 -0.000006092 17 1 -0.000007723 0.000011348 -0.000017368 18 1 -0.000002070 -0.000035268 -0.000003949 19 1 0.000001312 0.000032654 0.000000183 20 1 -0.000057504 -0.000017346 0.000064535 21 1 -0.000016667 0.000038225 -0.000058781 22 1 0.000002522 -0.000007076 0.000005723 23 1 0.000010020 -0.000001112 0.000006796 24 1 0.000007858 0.000008058 -0.000005589 25 1 0.000003070 0.000008114 -0.000010143 26 1 -0.000001899 -0.000002132 -0.000000851 27 1 0.000007975 0.000024736 -0.000002638 28 1 0.000019817 -0.000001582 -0.000031403 29 1 -0.000008719 -0.000016464 0.000001738 30 1 -0.000013944 -0.000020941 -0.000005724 31 1 -0.000022735 0.000003667 -0.000016196 32 1 0.000001277 -0.000034119 0.000006503 33 1 0.000010528 0.000010218 0.000003444 34 1 0.000026034 0.000000006 0.000019010 35 1 -0.000016800 -0.000006793 -0.000015074 36 1 -0.000007944 0.000027381 -0.000057785 37 1 -0.000025025 -0.000002773 -0.000019596 38 1 0.000015308 0.000008718 0.000001477 39 1 0.000015797 -0.000002648 0.000032144 40 1 0.000001604 0.000000853 -0.000000504 41 1 0.000000365 -0.000002295 0.000000529 42 1 -0.000001949 0.000001775 0.000002608 ------------------------------------------------------------------- Cartesian Forces: Max 0.012446552 RMS 0.001602405 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000143( 1) 3 N 2 0.000072( 2) 1 0.000786( 42) 4 C 3 -0.000061( 3) 2 0.000445( 43) 1 -0.001131( 82) 0 5 C 4 -0.000157( 4) 3 0.000135( 44) 2 -0.000544( 83) 0 6 C 1 0.000080( 5) 2 0.000806( 45) 3 -0.001112( 84) 0 7 C 6 0.000040( 6) 1 -0.000516( 46) 2 -0.000293( 85) 0 8 Si 7 -0.000017( 7) 6 0.000022( 47) 1 0.000230( 86) 0 9 C 8 -0.000014( 8) 7 0.000016( 48) 6 0.000095( 87) 0 10 C 8 0.000006( 9) 7 -0.000092( 49) 6 -0.000035( 88) 0 11 C 8 0.000008( 10) 7 0.000155( 50) 6 0.000105( 89) 0 12 Si 7 0.000157( 11) 6 0.000522( 51) 1 -0.019928( 90) 0 13 C 12 -0.000003( 12) 7 0.000010( 52) 6 -0.000138( 91) 0 14 C 12 0.000027( 13) 7 0.000573( 53) 6 0.000135( 92) 0 15 C 12 0.000014( 14) 7 0.000103( 54) 6 0.000040( 93) 0 16 C 3 -0.000003( 15) 2 0.000004( 55) 1 0.000010( 94) 0 17 H 1 0.000015( 16) 2 0.000023( 56) 3 0.000020( 95) 0 18 H 2 0.000000( 17) 1 -0.000009( 57) 6 0.000061( 96) 0 19 H 4 0.000001( 18) 3 0.000001( 58) 2 -0.000059( 97) 0 20 H 5 -0.000080( 19) 4 -0.000065( 59) 3 0.000033( 98) 0 21 H 7 -0.000019( 20) 6 0.000134( 60) 1 -0.000049( 99) 0 22 H 9 0.000000( 21) 8 0.000018( 61) 7 0.000006( 100) 0 23 H 9 0.000001( 22) 8 0.000004( 62) 7 -0.000022( 101) 0 24 H 9 0.000001( 23) 8 -0.000026( 63) 7 0.000001( 102) 0 25 H 10 -0.000003( 24) 8 0.000019( 64) 7 0.000018( 103) 0 26 H 10 -0.000001( 25) 8 0.000002( 65) 7 0.000005( 104) 0 27 H 10 0.000021( 26) 8 -0.000024( 66) 7 0.000018( 105) 0 28 H 11 0.000002( 27) 8 -0.000030( 67) 7 -0.000066( 106) 0 29 H 11 -0.000016( 28) 8 0.000009( 68) 7 0.000017( 107) 0 30 H 11 -0.000005( 29) 8 0.000007( 69) 7 -0.000047( 108) 0 31 H 13 0.000002( 30) 12 0.000035( 70) 7 -0.000044( 109) 0 32 H 13 0.000002( 31) 12 -0.000018( 71) 7 -0.000063( 110) 0 33 H 13 -0.000001( 32) 12 -0.000006( 72) 7 -0.000028( 111) 0 34 H 14 -0.000001( 33) 12 0.000066( 73) 7 0.000008( 112) 0 35 H 14 -0.000003( 34) 12 -0.000046( 74) 7 0.000013( 113) 0 36 H 14 -0.000053( 35) 12 0.000003( 75) 7 -0.000069( 114) 0 37 H 15 -0.000002( 36) 12 0.000017( 76) 7 0.000059( 115) 0 38 H 15 0.000002( 37) 12 -0.000010( 77) 7 0.000032( 116) 0 39 H 15 -0.000023( 38) 12 0.000020( 78) 7 0.000048( 117) 0 40 H 16 0.000000( 39) 3 -0.000001( 79) 2 0.000003( 118) 0 41 H 16 0.000000( 40) 3 0.000001( 80) 2 0.000004( 119) 0 42 H 16 0.000001( 41) 3 0.000005( 81) 2 0.000005( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.019928087 RMS 0.001831906 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 11 out of a maximum of 130 on scan point 3 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 3 5 4 7 6 8 9 11 10 Trust test=-2.40D+00 RLast= 6.32D-02 DXMaxT set to 5.00D-02 Eigenvalues --- 0.00027 0.00245 0.00298 0.00378 0.00489 Eigenvalues --- 0.00512 0.00697 0.01239 0.02769 0.03609 Eigenvalues --- 0.04094 0.07200 0.07613 0.07733 0.07827 Eigenvalues --- 0.07873 0.07920 0.07967 0.08059 0.08166 Eigenvalues --- 0.08177 0.08368 0.08600 0.08766 0.09063 Eigenvalues --- 0.10222 0.10446 0.12114 0.12378 0.15680 Eigenvalues --- 0.16703 0.17229 0.17777 0.18322 0.18355 Eigenvalues --- 0.18613 0.19057 0.19490 0.19745 0.20072 Eigenvalues --- 0.20277 0.20469 0.20732 0.21762 0.22049 Eigenvalues --- 0.22971 0.23085 0.24243 0.25747 0.28196 Eigenvalues --- 0.29640 0.29909 0.30174 0.30256 0.31003 Eigenvalues --- 0.31040 0.31339 0.31651 0.31885 0.32263 Eigenvalues --- 0.32431 0.32568 0.32754 0.33178 0.33400 Eigenvalues --- 0.33660 0.33736 0.34126 0.34349 0.34805 Eigenvalues --- 0.35002 0.35145 0.35294 0.36397 0.37285 Eigenvalues --- 0.37634 0.38251 0.38300 0.38342 0.38393 Eigenvalues --- 0.38410 0.38466 0.38505 0.38514 0.38557 Eigenvalues --- 0.38596 0.38747 0.38818 0.39025 0.39159 Eigenvalues --- 0.39290 0.39313 0.39485 0.39689 0.40120 Eigenvalues --- 0.40628 0.40863 0.41106 0.41242 0.41317 Eigenvalues --- 0.41620 0.43164 0.43576 0.44570 0.46195 Eigenvalues --- 0.47288 0.47604 0.49085 0.51540 0.51934 Eigenvalues --- 0.56052 0.57057 0.61216 0.63040 0.69881 Eigenvalues --- 0.79657 2.00888 3.42708 24.156891000.00000 RFO step: Lambda=-6.50740822D-08. Quartic linear search produced a step of -0.83415. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57775 0.00014 -0.00010 0.00000 -0.00010 2.57765 r2 2.53861 0.00007 0.00004 -0.00001 0.00004 2.53864 r3 2.54808 -0.00006 -0.00003 0.00000 -0.00003 2.54805 r4 2.57066 -0.00016 0.00002 0.00000 0.00001 2.57067 r5 2.65006 0.00008 0.00014 0.00000 0.00013 2.65019 r6 2.83063 0.00004 -0.00030 0.00001 -0.00029 2.83034 r7 3.65067 -0.00002 0.00011 -0.00003 0.00008 3.65075 r8 3.56721 -0.00001 -0.00005 0.00000 -0.00005 3.56716 r9 3.55297 0.00001 0.00005 0.00001 0.00006 3.55303 r10 3.56114 0.00001 -0.00004 0.00000 -0.00004 3.56110 r11 3.69364 0.00016 0.00051 0.00001 0.00053 3.69417 r12 3.54803 0.00000 0.00010 0.00000 0.00011 3.54814 r13 3.56165 0.00003 -0.00005 0.00001 -0.00004 3.56161 r14 3.55509 0.00001 0.00017 -0.00001 0.00016 3.55525 r15 2.82460 0.00000 -0.00003 0.00000 -0.00004 2.82457 r16 2.01564 0.00002 0.00007 -0.00001 0.00006 2.01571 r17 2.01959 0.00000 0.00000 0.00000 0.00000 2.01959 r18 2.02109 0.00000 0.00000 0.00000 0.00000 2.02109 r19 2.01859 -0.00008 -0.00010 0.00000 -0.00010 2.01848 r20 2.07064 -0.00002 -0.00006 -0.00001 -0.00008 2.07056 r21 2.05700 0.00000 0.00000 0.00000 0.00001 2.05701 r22 2.05174 0.00000 -0.00004 -0.00001 -0.00005 2.05169 r23 2.05683 0.00000 0.00001 0.00000 0.00001 2.05684 r24 2.05716 0.00000 -0.00001 0.00000 -0.00001 2.05715 r25 2.05678 0.00000 0.00001 0.00000 0.00002 2.05680 r26 2.04881 0.00002 0.00002 0.00000 0.00002 2.04883 r27 2.05682 0.00000 0.00004 0.00000 0.00004 2.05686 r28 2.05454 -0.00002 -0.00015 0.00000 -0.00016 2.05438 r29 2.05588 -0.00001 0.00007 0.00000 0.00007 2.05595 r30 2.05730 0.00000 0.00000 0.00000 0.00000 2.05730 r31 2.05188 0.00000 -0.00009 -0.00001 -0.00010 2.05178 r32 2.05390 0.00000 0.00006 0.00000 0.00006 2.05395 r33 2.05719 0.00000 -0.00001 0.00000 -0.00002 2.05717 r34 2.05674 0.00000 0.00000 0.00000 0.00000 2.05674 r35 2.05328 -0.00005 -0.00008 0.00001 -0.00007 2.05321 r36 2.05657 0.00000 -0.00003 0.00000 -0.00003 2.05654 r37 2.05568 0.00000 0.00006 -0.00001 0.00005 2.05574 r38 2.05383 -0.00002 -0.00007 0.00001 -0.00006 2.05376 r39 2.03961 0.00000 -0.00005 0.00000 -0.00005 2.03956 r40 2.03654 0.00000 0.00001 0.00000 0.00001 2.03655 r41 2.03958 0.00000 0.00005 0.00000 0.00005 2.03964 a1 2.12091 0.00079 -0.00005 0.00001 -0.00004 2.12087 a2 2.08589 0.00044 -0.00006 -0.00001 -0.00007 2.08582 a3 2.11861 0.00013 0.00013 0.00000 0.00013 2.11873 a4 2.10754 0.00081 0.00013 0.00001 0.00013 2.10768 a5 2.14752 -0.00052 -0.00095 0.00008 -0.00087 2.14665 a6 2.04840 0.00002 0.00021 0.00007 0.00028 2.04868 a7 1.90208 0.00002 0.00103 0.00005 0.00108 1.90316 a8 1.87983 -0.00009 -0.00131 -0.00005 -0.00136 1.87847 a9 1.95982 0.00015 0.00068 0.00002 0.00070 1.96051 a10 1.89027 0.00052 0.00019 0.00001 0.00020 1.89047 a11 1.93244 0.00001 -0.00012 0.00009 -0.00004 1.93241 a12 1.89345 0.00057 0.00139 -0.00006 0.00133 1.89478 a13 1.90511 0.00010 -0.00043 -0.00001 -0.00044 1.90467 a14 2.11277 0.00000 0.00000 0.00000 0.00000 2.11277 a15 2.06878 0.00002 0.00007 -0.00002 0.00004 2.06882 a16 2.12305 -0.00001 0.00003 -0.00001 0.00001 2.12306 a17 2.03482 0.00000 -0.00002 0.00000 -0.00002 2.03481 a18 2.07522 -0.00007 -0.00011 -0.00001 -0.00012 2.07509 a19 1.85283 0.00013 0.00061 0.00005 0.00066 1.85349 a20 1.90503 0.00002 -0.00017 -0.00001 -0.00019 1.90485 a21 1.99623 0.00000 0.00028 0.00008 0.00036 1.99659 a22 1.94010 -0.00003 -0.00008 -0.00005 -0.00013 1.93997 a23 1.90518 0.00002 0.00043 0.00001 0.00044 1.90562 a24 1.94862 0.00000 -0.00061 -0.00004 -0.00065 1.94797 a25 1.98442 -0.00002 0.00021 0.00004 0.00025 1.98467 a26 1.91074 -0.00003 -0.00069 -0.00003 -0.00072 1.91002 a27 1.95619 0.00001 0.00105 0.00001 0.00106 1.95724 a28 1.98356 0.00001 -0.00050 0.00002 -0.00048 1.98308 a29 1.89758 0.00003 0.00003 -0.00002 0.00001 1.89759 a30 1.97403 -0.00002 0.00067 0.00004 0.00070 1.97474 a31 1.96178 -0.00001 -0.00058 -0.00001 -0.00060 1.96119 a32 1.90087 0.00007 0.00019 0.00005 0.00025 1.90112 a33 1.96420 -0.00005 -0.00035 -0.00002 -0.00036 1.96383 a34 1.97173 0.00000 0.00015 -0.00004 0.00011 1.97184 a35 1.91906 0.00002 0.00018 -0.00001 0.00017 1.91923 a36 1.95738 -0.00001 -0.00070 0.00002 -0.00068 1.95669 a37 1.96065 0.00002 0.00058 -0.00002 0.00057 1.96122 a38 1.90381 0.00000 -0.00009 0.00000 -0.00009 1.90372 a39 1.89939 0.00000 0.00000 0.00000 0.00000 1.89939 a40 1.90380 0.00000 0.00013 0.00000 0.00013 1.90393 d1 -0.00448 -0.00113 -0.00004 0.00003 -0.00001 -0.00449 d2 0.00755 -0.00054 0.00042 -0.00001 0.00040 0.00795 d3 -0.01571 -0.00111 -0.00165 -0.00004 -0.00168 -0.01739 d4 3.10907 -0.00029 0.00058 0.00002 0.00059 3.10967 d6 5.61901 0.00009 0.00373 -0.00049 0.00324 5.62225 d7 3.59220 -0.00004 0.00407 -0.00037 0.00369 3.59589 d8 1.46806 0.00010 0.00409 -0.00035 0.00374 1.47179 d10 3.20438 -0.00014 0.00143 0.00056 0.00199 3.20637 d11 1.12359 0.00013 0.00179 0.00057 0.00235 1.12594 d12 5.33245 0.00004 0.00142 0.00057 0.00200 5.33444 d13 3.14575 0.00001 -0.00143 -0.00001 -0.00145 3.14431 d14 3.14174 0.00002 -0.00013 0.00007 -0.00006 3.14168 d15 3.13410 0.00006 -0.00064 -0.00002 -0.00066 3.13345 d16 3.15770 -0.00006 0.00005 -0.00002 0.00003 3.15772 d17 3.15939 0.00003 0.00004 -0.00004 0.00000 3.15939 d18 3.70769 -0.00005 -0.00012 0.00017 0.00004 3.70773 d19 3.30707 0.00001 0.00147 0.00055 0.00202 3.30910 d20 1.21543 -0.00002 0.00142 0.00050 0.00191 1.21735 d21 5.36362 0.00000 0.00125 0.00049 0.00174 5.36536 d22 2.98258 0.00002 0.00893 0.00064 0.00957 2.99215 d23 0.92250 0.00001 0.00897 0.00067 0.00963 0.93214 d24 5.07020 0.00002 0.00938 0.00067 0.01005 5.08025 d25 3.13983 -0.00007 -0.01171 -0.00034 -0.01206 3.12778 d26 1.06955 0.00002 -0.01182 -0.00031 -0.01213 1.05742 d27 5.22412 -0.00005 -0.01269 -0.00035 -0.01305 5.21107 d28 3.20847 -0.00004 -0.00983 -0.00032 -0.01015 3.19833 d29 1.13443 -0.00006 -0.01032 -0.00032 -0.01064 1.12378 d30 5.27609 -0.00003 -0.01020 -0.00034 -0.01055 5.26554 d31 2.99590 0.00001 -0.00010 0.00059 0.00049 2.99638 d32 0.93157 0.00001 -0.00009 0.00058 0.00049 0.93207 d33 5.06443 -0.00007 0.00002 0.00063 0.00065 5.06508 d34 3.13936 0.00006 0.01576 -0.00015 0.01561 3.15497 d35 1.06273 0.00003 0.01605 -0.00015 0.01590 1.07862 d36 5.22128 0.00005 0.01617 -0.00016 0.01602 5.23729 d37 2.09283 0.00000 0.01751 0.00038 0.01789 2.11072 d38 6.28944 0.00000 0.01798 0.00039 0.01838 6.30781 d39 4.20258 0.00000 0.01750 0.00038 0.01789 4.22047 d5 5.71642 0.00023 0.00046 0.00019 0.00064 5.71707 d9 1.83260 -0.01993 0.00000 0.00000 0.00000 1.83260 Item Value Threshold Converged? Maximum Force 0.001131 0.002500 YES RMS Force 0.000216 0.001667 YES Maximum Displacement 0.018375 0.010000 NO RMS Displacement 0.004906 0.006667 YES Predicted change in Energy=-1.653561D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.364034( 1) 3 3 N 2 1.343391( 2) 1 121.517( 42) 4 4 C 3 1.348371( 3) 2 119.509( 43) 1 -0.257( 82) 0 5 5 C 4 1.360339( 4) 3 121.394( 44) 2 0.455( 83) 0 6 6 C 1 1.402422( 5) 2 120.761( 45) 3 -0.996( 84) 0 7 7 C 6 1.497752( 6) 1 122.994( 46) 2 178.171( 85) 0 8 8 Si 7 1.931893( 7) 6 117.381( 47) 1 327.564( 86) 0 9 9 C 8 1.887661( 8) 7 109.043( 48) 6 322.131( 87) 0 10 10 C 8 1.880182( 9) 7 107.628( 49) 6 206.030( 88) 0 11 11 C 8 1.884453( 10) 7 112.329( 50) 6 84.328( 89) 0 12 12 Si 7 1.954870( 11) 6 108.316( 51) 1 105.000( 90) 0 13 13 C 12 1.877595( 12) 7 110.719( 52) 6 183.711( 91) 0 14 14 C 12 1.884725( 13) 7 108.563( 53) 6 64.512( 92) 0 15 15 C 12 1.881355( 14) 7 109.130( 54) 6 305.641( 93) 0 16 16 C 3 1.494696( 15) 2 121.053( 55) 1 180.155( 94) 0 17 17 H 1 1.066665( 16) 2 118.535( 56) 3 180.005( 95) 0 18 18 H 2 1.068723( 17) 1 121.642( 57) 6 179.533( 96) 0 19 19 H 4 1.069514( 18) 3 116.586( 58) 2 180.924( 97) 0 20 20 H 5 1.068135( 19) 4 118.894( 59) 3 181.020( 98) 0 21 21 H 7 1.095696( 20) 6 106.197( 60) 1 212.437( 99) 0 22 22 H 9 1.088522( 21) 8 109.140( 61) 7 189.597(100) 0 23 23 H 9 1.085708( 22) 8 114.396( 62) 7 69.749(101) 0 24 24 H 9 1.088434( 23) 8 111.152( 63) 7 307.412(102) 0 25 25 H 10 1.088598( 24) 8 109.184( 64) 7 171.438(103) 0 26 26 H 10 1.088411( 25) 8 111.611( 65) 7 53.407(104) 0 27 27 H 10 1.084192( 26) 8 113.713( 66) 7 291.077(105) 0 28 28 H 11 1.088443( 27) 8 109.436( 67) 7 179.208(106) 0 29 29 H 11 1.087131( 28) 8 112.142( 68) 7 60.586(107) 0 30 30 H 11 1.087962( 29) 8 113.622( 69) 7 298.573(108) 0 31 31 H 13 1.088675( 30) 12 108.724( 70) 7 183.251(109) 0 32 32 H 13 1.085757( 31) 12 113.144( 71) 7 64.388(110) 0 33 33 H 13 1.086905( 32) 12 112.368( 72) 7 301.693(111) 0 34 34 H 14 1.088606( 33) 12 108.926( 73) 7 171.680(112) 0 35 35 H 14 1.088380( 34) 12 112.519( 74) 7 53.403(113) 0 36 36 H 14 1.086510( 35) 12 112.978( 75) 7 290.208(114) 0 37 37 H 15 1.088273( 36) 12 109.964( 76) 7 180.766(115) 0 38 38 H 15 1.087849( 37) 12 112.110( 77) 7 61.801(116) 0 39 39 H 15 1.086805( 38) 12 112.369( 78) 7 300.075(117) 0 40 40 H 16 1.079288( 39) 3 109.075( 79) 2 120.936(118) 0 41 41 H 16 1.077696( 40) 3 108.827( 80) 2 361.411(119) 0 42 42 H 16 1.079329( 41) 3 109.087( 81) 2 241.815(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.364034 3 7 0 1.145223 0.000000 2.066289 4 6 0 2.324822 -0.005269 1.413124 5 6 0 2.382297 -0.001375 0.054005 6 6 0 1.204931 0.020958 -0.717280 7 6 0 1.264307 -0.018113 -2.213344 8 14 0 -0.115329 -1.010842 -3.131661 9 6 0 -0.521196 -2.564006 -2.138576 10 6 0 0.589028 -1.570589 -4.782614 11 6 0 -1.676496 0.010743 -3.396775 12 14 0 1.707914 1.773458 -2.857551 13 6 0 1.689541 1.827987 -4.734264 14 6 0 3.439501 2.214822 -2.258390 15 6 0 0.476367 3.006190 -2.148215 16 6 0 1.133115 -0.003474 3.560933 17 1 0 -0.937095 0.000084 -0.509537 18 1 0 -0.909807 -0.008411 1.924702 19 1 0 3.206775 -0.020450 2.017927 20 1 0 3.338167 -0.022453 -0.422209 21 1 0 2.182279 -0.559069 -2.468770 22 1 0 -1.168738 -3.207575 -2.731355 23 1 0 -1.033571 -2.375146 -1.200191 24 1 0 0.378700 -3.134692 -1.916782 25 1 0 -0.110079 -2.258404 -5.255060 26 1 0 1.527026 -2.108125 -4.656697 27 1 0 0.761368 -0.759179 -5.480743 28 1 0 -2.414617 -0.587069 -3.928289 29 1 0 -1.489513 0.895856 -3.999656 30 1 0 -2.144103 0.340469 -2.471417 31 1 0 1.996339 2.821089 -5.058051 32 1 0 0.706567 1.643675 -5.156947 33 1 0 2.384266 1.118040 -5.175508 34 1 0 3.751367 3.143499 -2.733114 35 1 0 4.177708 1.460884 -2.525221 36 1 0 3.488160 2.378529 -1.185386 37 1 0 0.702902 4.007445 -2.509474 38 1 0 0.513666 3.043110 -1.061633 39 1 0 -0.546573 2.783299 -2.439867 40 1 0 1.655849 -0.878479 3.915865 41 1 0 0.110641 -0.030829 3.900382 42 1 0 1.610728 0.895423 3.919849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364034 0.000000 3 N 2.362432 1.343391 0.000000 4 C 2.720615 2.325346 1.348371 0.000000 5 C 2.382909 2.718734 2.362126 1.360339 0.000000 6 C 1.402422 2.405030 2.784289 2.406962 1.407683 7 C 2.549057 3.794264 4.281328 3.778377 2.528054 8 Si 3.292780 4.609379 5.443296 5.255528 4.172005 9 C 3.379242 4.371961 5.199227 5.221256 4.450253 10 C 5.068244 6.371419 7.048658 6.621961 5.391765 11 C 3.787985 5.047381 6.148763 6.256671 5.327460 12 Si 3.771965 4.887116 5.263647 4.667238 3.475915 13 C 5.348771 6.586754 7.062956 6.446301 5.172428 14 C 4.672893 5.464208 5.373267 4.432982 3.372890 15 C 3.725444 4.647580 5.219827 5.016853 4.186621 16 C 3.736871 2.471907 1.494696 2.456268 3.722767 17 H 1.066665 2.094854 3.312239 3.786391 3.366889 18 H 2.128920 1.068723 2.059920 3.274836 3.786490 19 H 3.788912 3.272828 2.062221 1.069514 2.130051 20 H 3.364837 3.786097 3.316946 2.096571 1.068135 21 H 3.342114 4.445817 4.685595 3.923788 2.591414 22 H 4.372046 5.331670 6.217744 6.295747 5.536045 23 H 2.854828 3.644837 4.588938 4.870783 4.344646 24 H 3.693747 4.553402 5.126277 4.966785 4.209047 25 H 5.720853 6.994635 7.763912 7.447821 6.284289 26 H 5.334868 6.559360 7.056097 6.473114 5.230736 27 H 5.585211 6.928709 7.594827 7.109021 5.816796 28 H 4.648277 5.846684 6.996576 7.164598 6.261955 29 H 4.361015 5.638295 6.673835 6.682766 5.676980 30 H 3.289529 4.407242 5.614834 5.931314 5.194508 31 H 6.125993 7.292948 7.709680 7.069109 5.852212 32 H 5.458480 6.761959 7.420864 6.964452 5.715617 33 H 5.806946 7.049848 7.431613 6.683968 5.347982 34 H 5.605734 6.382865 6.301416 5.398246 4.419573 35 H 5.095505 5.891836 5.693164 4.592750 3.466138 36 H 4.385180 4.931957 4.660488 3.713234 2.902235 37 H 4.780287 5.617629 6.098596 5.841171 5.046032 38 H 3.263654 3.925332 4.409454 4.324040 3.742368 39 H 3.741450 4.745015 5.560070 5.555768 4.748904 40 H 4.341378 3.166292 2.110307 2.733813 4.026288 41 H 3.902072 2.538947 2.105993 3.330120 4.467203 42 H 4.331449 3.150939 2.110489 2.757689 4.042810 6 7 8 9 10 6 C 0.000000 7 C 1.497752 0.000000 8 Si 2.938865 1.931893 0.000000 9 C 3.417840 3.110495 1.887661 0.000000 10 C 4.409002 3.076903 1.880182 3.034866 0.000000 11 C 3.934770 3.170120 1.884453 3.089840 3.090916 12 Si 2.811584 1.954870 3.339412 4.929447 4.017514 13 C 4.431293 3.153403 3.726238 5.560087 3.572645 14 C 3.490181 3.117611 4.878968 6.207953 5.369008 15 C 3.389688 3.125940 4.177776 5.658825 5.282013 16 C 4.278885 5.775786 6.882166 6.463548 8.506859 17 H 2.152177 2.783785 2.927935 3.066153 4.801589 18 H 3.384236 4.674430 5.215637 4.815839 7.048049 19 H 3.389758 4.655840 6.207698 6.135467 7.450026 20 H 2.153985 2.740271 4.499409 4.929512 5.382158 21 H 2.087907 1.095696 2.433624 3.381949 2.985883 22 H 4.484889 4.044837 2.468917 1.088522 3.158658 23 H 3.314424 3.444173 2.536744 1.085708 4.014211 24 H 3.475571 3.253508 2.496144 1.088434 3.271643 25 H 5.245588 4.019935 2.462776 3.158304 1.088598 26 H 4.489515 3.226010 2.495415 3.277800 1.088411 27 H 4.847261 3.387923 2.519945 4.009046 1.084192 28 H 4.876617 4.098686 2.470005 3.270534 3.273998 29 H 4.335834 3.407311 2.505453 4.046221 3.319143 30 H 3.794089 3.436923 2.525447 3.343738 4.057558 31 H 5.225834 4.085253 4.780566 6.622731 4.619873 32 H 4.753127 3.425990 3.438569 5.321893 3.238122 33 H 4.740276 3.364456 3.867483 5.587677 3.256682 34 H 4.505350 4.056035 5.689352 7.154291 6.035186 35 H 3.765560 3.282165 4.990728 6.199108 5.211936 36 H 3.315177 3.427260 5.316103 6.435228 6.077874 37 H 4.399553 4.075289 5.122482 6.694770 6.024500 38 H 3.119267 3.355739 4.595125 5.802628 5.927698 39 H 3.696701 3.343427 3.880729 5.355846 5.072908 40 H 4.741134 6.201673 7.267889 6.651073 8.790942 41 H 4.745836 6.221636 7.103598 6.579149 8.831428 42 H 4.736278 6.210525 7.505792 7.295016 9.102634 11 12 13 14 15 11 C 0.000000 12 Si 3.853850 0.000000 13 C 4.052341 1.877595 0.000000 14 C 5.685712 1.884725 3.056461 0.000000 15 C 3.894409 1.881355 3.089920 3.068968 0.000000 16 C 7.503586 6.684670 8.513175 6.641142 6.487200 17 H 2.980431 3.956526 5.299884 5.207509 3.704027 18 H 5.376457 5.735632 7.380434 6.430981 5.253376 19 H 7.291523 5.406938 7.163157 4.830890 5.828587 20 H 5.830609 3.437138 4.973522 2.896072 4.510175 21 H 4.009492 2.411815 3.327656 3.052759 3.965345 22 H 3.325383 5.753411 6.126850 7.131757 6.454246 23 H 3.306176 5.241516 6.129547 6.495842 5.668989 24 H 4.038313 5.171247 5.855314 6.172723 6.146018 25 H 3.325044 5.030811 4.495381 6.448977 6.141038 26 H 4.042222 4.282094 3.940229 5.300689 5.792459 27 H 3.298315 3.767139 2.848187 5.138156 5.036365 28 H 1.088443 4.869685 4.829721 6.701482 4.943476 29 H 1.087131 3.506869 3.393361 5.391369 3.427247 30 H 1.087962 4.128025 4.693614 5.893659 3.751984 31 H 4.914021 2.454163 1.088675 3.207550 3.288118 32 H 3.382848 2.511326 1.085757 4.024521 3.310876 33 H 4.569441 2.501989 1.086905 3.290293 4.045947 34 H 6.302087 2.463371 3.160111 1.088606 3.329653 35 H 6.093786 2.511579 3.347479 1.088380 4.028652 36 H 6.096747 2.516251 4.016548 1.086510 3.223646 37 H 4.735236 2.474249 3.266984 3.281084 1.088273 38 H 4.409643 2.502712 4.043195 3.267843 1.087849 39 H 3.143162 2.505384 3.343214 4.030494 1.086805 40 H 8.085168 7.274245 9.063710 7.132416 7.297596 41 H 7.512927 7.174705 8.972471 7.352192 6.778109 42 H 8.069789 6.834731 8.704572 6.576920 6.524073 16 17 18 19 20 16 C 0.000000 17 H 4.566673 0.000000 18 H 2.617404 2.434406 0.000000 19 H 2.584806 4.853881 4.117656 0.000000 20 H 4.552805 4.276214 4.853193 2.443672 0.000000 21 H 6.145465 3.725821 5.400631 4.633590 2.410902 22 H 7.426821 3.908863 5.655136 7.201289 5.982420 23 H 5.743487 2.475485 3.921952 5.820774 5.025188 24 H 6.354450 3.679467 5.117703 5.760074 4.547332 25 H 9.184333 5.320218 7.566440 8.300982 6.344000 26 H 8.492005 5.264539 7.325419 7.192395 5.055803 27 H 9.080814 5.307933 7.628702 7.921856 5.724634 28 H 8.307552 3.770370 6.070980 8.202353 6.760615 29 H 8.052917 3.645340 6.020944 7.688046 6.078480 30 H 6.873696 2.328456 4.579418 6.994024 5.863979 31 H 9.110992 6.103448 8.075308 7.720684 5.601541 32 H 8.882368 5.196290 7.449282 7.778121 5.667367 33 H 8.896548 5.835457 7.907768 7.329270 4.980413 34 H 7.508242 6.066880 7.304542 5.734069 3.941354 35 H 6.960974 5.688421 6.916897 4.876193 2.706987 36 H 5.809279 5.069187 5.891710 4.011920 2.523818 37 H 7.288511 4.769516 6.195954 6.556729 5.247988 38 H 5.570772 3.416069 4.500696 5.110962 4.217149 39 H 6.826203 3.409541 5.193751 6.466882 5.199461 40 H 1.079288 5.203788 3.362193 2.596874 4.730947 41 H 1.077696 4.532779 2.223764 3.623506 5.394607 42 H 1.079329 5.187726 3.339256 2.646412 4.762354 21 22 23 24 25 21 H 0.000000 22 H 4.279352 0.000000 23 H 3.905012 1.748048 0.000000 24 H 3.192401 1.750259 1.756395 0.000000 25 H 3.988240 2.896683 4.160340 3.485812 0.000000 26 H 2.759702 3.490397 4.309917 3.143187 1.749496 27 H 3.336318 4.156811 4.914904 4.300153 1.748721 28 H 4.823114 3.138776 3.542178 4.282425 3.140792 29 H 4.235856 4.306928 4.329474 4.906517 3.664456 30 H 4.418909 3.688837 3.197477 4.330000 4.317414 31 H 4.261973 7.195555 7.145928 6.925002 5.502459 32 H 3.775725 5.738892 5.902111 5.782643 3.987826 33 H 3.190600 6.108082 6.299770 5.720780 4.198626 34 H 4.030003 8.033901 7.463305 7.173351 7.102924 35 H 2.839918 7.100809 6.605169 5.993495 6.298432 36 H 3.461485 7.435138 6.560769 6.371757 7.142179 37 H 4.800340 7.457129 6.742924 7.174017 6.889125 38 H 4.211887 6.685022 5.636545 6.238168 6.788221 39 H 4.314961 6.030143 5.327619 6.012684 5.790907 40 H 6.414259 7.588710 5.970512 6.382897 9.440792 41 H 6.718394 7.463810 5.728951 6.598880 9.425122 42 H 6.576981 8.294489 6.625990 7.199027 9.853262 26 27 28 29 30 26 H 0.000000 27 H 1.756400 0.000000 28 H 4.287276 3.539295 0.000000 29 H 4.307564 3.162155 1.749279 0.000000 30 H 4.924250 4.325162 1.748136 1.752842 0.000000 31 H 4.967745 3.810793 5.687568 4.120423 5.476076 32 H 3.872906 2.425192 4.028350 2.592551 4.127558 33 H 3.378190 2.500184 5.243303 4.054399 5.331308 34 H 6.018922 5.632092 7.305131 5.841476 6.533148 35 H 4.930226 5.033406 7.044250 5.883078 6.420555 36 H 6.002175 5.977516 7.152696 5.907254 6.126169 37 H 6.533754 5.617167 5.730752 4.087702 4.642585 38 H 6.362908 5.835006 5.474556 4.153962 4.044193 39 H 5.756750 4.848380 4.130904 2.623836 2.918993 40 H 8.661261 9.439840 8.842192 8.700404 7.531457 41 H 8.918794 9.431831 8.244660 8.113558 6.769162 42 H 9.087654 9.582811 8.943962 8.504708 7.433372 31 32 33 34 35 31 H 0.000000 32 H 1.749170 0.000000 33 H 1.750616 1.758212 0.000000 34 H 2.930768 4.170761 3.454958 0.000000 35 H 3.608844 4.359841 3.218385 1.748193 0.000000 36 H 4.173598 4.904137 4.327642 1.746401 1.764287 37 H 3.094457 3.549159 4.275907 3.176406 4.308074 38 H 4.268368 4.332115 4.912128 3.645083 4.250968 39 H 3.650029 3.201815 4.341270 4.322964 4.906618 40 H 9.712564 9.464582 9.336474 8.048380 7.302053 41 H 9.588681 9.230075 9.426614 8.205761 7.749491 42 H 9.190189 9.152356 9.130906 7.341533 6.960465 36 37 38 39 40 36 H 0.000000 37 H 3.487727 0.000000 38 H 3.050343 1.749856 0.000000 39 H 4.244600 1.750589 1.758163 0.000000 40 H 6.323625 8.128059 6.438861 7.658630 0.000000 41 H 6.563358 7.598992 5.850908 6.967783 1.762504 42 H 5.638066 7.200349 5.534553 6.975960 1.774480 41 42 41 H 0.000000 42 H 1.763118 0.000000 Interatomic angles: C1-C2-N3=121.5168 C2-N3-C4=119.5089 N3-C4-C5=121.3944 C2-C1-C6=120.761 C1-C6-C7=122.9941 C6-C7-Si8=117.3809 C7-Si8-C9=109.043 C7-Si8-C10=107.6284 C9-Si8-C10=107.3102 C7-Si8-C11=112.3291 C9-Si8-C11=109.995 C10-Si8-C11=110.378 C6-C7-Si12=108.316 Si8-C7-Si12=118.4472 C7-Si12-C13=110.7187 C7-Si12-C14=108.5627 C13-Si12-C14=108.6595 C7-Si12-C15=109.1297 C13-Si12-C15=110.5743 C14-Si12-C15=109.1544 C2-N3-C16=121.0525 C4-N3-C16=119.4373 C2-C1-H17=118.5347 C6-C1-H17=120.6966 C1-C2-H18=121.6423 N3-C2-H18=116.8389 N3-C4-H19=116.5858 C5-C4-H19=122.018 C4-C5-H20=118.894 C6-C7-H21=106.1974 Si8-C7-H21=103.5204 Si12-C7-H21=100.692 Si8-C9-H22=109.1398 Si8-C9-H23=114.3965 H22-C9-H23=107.0246 Si8-C9-H24=111.1522 H22-C9-H24=107.0264 H23-C9-H24=107.774 Si8-C10-H25=109.1839 Si8-C10-H26=111.6106 H25-C10-H26=106.9551 Si8-C10-H27=113.7129 H25-C10-H27=107.1871 H26-C10-H27=107.8856 Si8-C11-H28=109.4362 Si8-C11-H29=112.1419 H28-C11-H29=107.038 Si8-C11-H30=113.6222 H28-C11-H30=106.8778 H29-C11-H30=107.3887 Si12-C13-H31=108.7239 Si12-C13-H32=113.144 H31-C13-H32=107.1097 Si12-C13-H33=112.3676 H31-C13-H33=107.1561 H32-C13-H33=108.044 Si12-C14-H34=108.9261 Si12-C14-H35=112.5192 H34-C14-H35=106.8416 Si12-C14-H36=112.9782 H34-C14-H36=106.8159 H35-C14-H36=108.428 Si12-C15-H37=109.9635 Si12-C15-H38=112.1102 H37-C15-H38=107.0501 Si12-C15-H39=112.3695 H37-C15-H39=107.1896 H38-C15-H39=107.8953 N3-C16-H40=109.0751 N3-C16-H41=108.8269 H40-C16-H41=109.5941 N3-C16-H42=109.0871 H40-C16-H42=110.5801 H41-C16-H42=109.6475 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.437033 -0.805027 0.718266 2 6 0 2.792544 -0.845723 0.864978 3 7 0 3.608980 -0.172163 0.037664 4 6 0 3.082244 0.558495 -0.965727 5 6 0 1.737406 0.636993 -1.154862 6 6 0 0.848112 -0.036254 -0.296104 7 6 0 -0.630827 0.013344 -0.527493 8 14 0 -1.644840 -1.584718 -0.139954 9 6 0 -0.635204 -3.094575 -0.653988 10 6 0 -3.189206 -1.553068 -1.211874 11 6 0 -2.112537 -1.711847 1.681106 12 14 0 -1.299800 1.725110 0.138724 13 6 0 -3.168962 1.813287 -0.015614 14 6 0 -0.543513 3.108036 -0.894590 15 6 0 -0.773816 1.936574 1.932636 16 6 0 5.093174 -0.226859 0.205865 17 1 0 0.833656 -1.358052 1.402279 18 1 0 3.255863 -1.420879 1.637441 19 1 0 3.775213 1.063242 -1.605167 20 1 0 1.364012 1.214133 -1.972418 21 1 0 -0.767054 0.147835 -1.606337 22 1 0 -1.264481 -3.980945 -0.597087 23 1 0 0.236392 -3.283235 -0.034723 24 1 0 -0.297826 -3.008907 -1.685262 25 1 0 -3.702395 -2.509455 -1.128180 26 1 0 -2.944543 -1.415091 -2.263417 27 1 0 -3.898972 -0.783005 -0.931324 28 1 0 -2.692218 -2.618619 1.843722 29 1 0 -2.729207 -0.877183 2.005002 30 1 0 -1.255127 -1.761042 2.349005 31 1 0 -3.500380 2.798089 0.309256 32 1 0 -3.683087 1.083332 0.602214 33 1 0 -3.505912 1.683661 -1.040809 34 1 0 -1.021714 4.049224 -0.628974 35 1 0 -0.700804 2.964621 -1.961953 36 1 0 0.520996 3.235608 -0.718377 37 1 0 -1.151123 2.880298 2.321691 38 1 0 0.308298 1.956112 2.042464 39 1 0 -1.160259 1.147821 2.572695 40 1 0 5.536503 -0.615691 -0.698088 41 1 0 5.325783 -0.878793 1.031882 42 1 0 5.461808 0.766312 0.412438 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5580403 0.3066425 0.2393689 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1425.4517640222 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -1133.67601690 A.U. after 9 cycles Convg = 0.5037D-08 -V/T = 2.0050 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000298171 0.008844631 -0.000244386 2 6 0.000000154 0.000000384 0.000000528 3 7 -0.000001019 -0.000001064 -0.000000445 4 6 0.000000061 0.000000184 0.000000528 5 6 -0.000001128 0.000000915 -0.000001108 6 6 -0.001791699 -0.012837097 0.000266619 7 6 0.007557535 0.002728282 0.000224119 8 14 -0.000001978 0.000000098 0.000001034 9 6 0.000001317 -0.000000072 -0.000000310 10 6 -0.000000166 0.000001343 -0.000000915 11 6 -0.000000403 -0.000000335 -0.000000433 12 14 -0.005461273 0.001263475 -0.000248281 13 6 -0.000000384 0.000001336 -0.000000056 14 6 -0.000001422 -0.000000333 0.000000678 15 6 -0.000000162 0.000001076 -0.000000343 16 6 0.000000714 0.000000446 0.000000218 17 1 -0.000000732 -0.000001387 -0.000000846 18 1 0.000000065 0.000000005 -0.000000118 19 1 0.000000047 0.000000038 0.000000183 20 1 0.000000523 -0.000000533 -0.000000900 21 1 -0.000001613 -0.000002877 0.000000493 22 1 0.000000288 0.000000022 -0.000000038 23 1 -0.000001057 0.000001722 0.000001215 24 1 0.000000178 0.000000296 0.000000454 25 1 -0.000000377 -0.000000131 0.000000341 26 1 -0.000000093 -0.000000301 0.000000249 27 1 -0.000000475 -0.000002183 0.000000469 28 1 0.000000215 -0.000000234 0.000000163 29 1 -0.000000243 -0.000000392 0.000000211 30 1 -0.000000253 -0.000000803 -0.000000384 31 1 -0.000000397 0.000000343 0.000000305 32 1 0.000000310 0.000000152 0.000000134 33 1 0.000000348 0.000001114 0.000000359 34 1 -0.000000122 0.000000334 0.000000025 35 1 -0.000000901 -0.000001499 0.000000770 36 1 0.000000632 0.000001849 -0.000000958 37 1 0.000000122 0.000000116 0.000000092 38 1 -0.000000065 -0.000000103 -0.000000034 39 1 0.000001583 0.000001259 0.000000415 40 1 0.000000185 0.000000013 0.000000057 41 1 0.000000196 -0.000000341 -0.000000104 42 1 -0.000000342 0.000000250 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.012837097 RMS 0.001648814 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000001( 1) 3 N 2 -0.000001( 2) 1 -0.000010( 42) 4 C 3 0.000000( 3) 2 -0.000006( 43) 1 0.000001( 82) 0 5 C 4 0.000002( 4) 3 -0.000003( 44) 2 0.000001( 83) 0 6 C 1 -0.000001( 5) 2 -0.000008( 45) 3 0.000005( 84) 0 7 C 6 -0.000001( 6) 1 -0.000002( 46) 2 0.000004( 85) 0 8 Si 7 0.000002( 7) 6 -0.000025( 47) 1 -0.000003( 86) 0 9 C 8 -0.000001( 8) 7 -0.000008( 48) 6 0.000007( 87) 0 10 C 8 0.000000( 9) 7 0.000007( 49) 6 0.000005( 88) 0 11 C 8 0.000000( 10) 7 0.000008( 50) 6 -0.000002( 89) 0 12 Si 7 0.000005( 11) 6 -0.000022( 51) 1 -0.019675( 90) 0 13 C 12 -0.000001( 12) 7 0.000011( 52) 6 0.000002( 91) 0 14 C 12 -0.000001( 13) 7 0.000001( 53) 6 -0.000004( 92) 0 15 C 12 0.000001( 14) 7 0.000009( 54) 6 0.000005( 93) 0 16 C 3 0.000000( 15) 2 0.000002( 55) 1 0.000000( 94) 0 17 H 1 0.000001( 16) 2 0.000001( 56) 3 -0.000002( 95) 0 18 H 2 0.000000( 17) 1 0.000000( 57) 6 0.000000( 96) 0 19 H 4 0.000000( 18) 3 0.000000( 58) 2 0.000000( 97) 0 20 H 5 0.000001( 19) 4 0.000001( 59) 3 0.000001( 98) 0 21 H 7 0.000000( 20) 6 -0.000001( 60) 1 0.000007( 99) 0 22 H 9 0.000000( 21) 8 0.000000( 61) 7 0.000000( 100) 0 23 H 9 0.000002( 22) 8 -0.000003( 62) 7 0.000000( 101) 0 24 H 9 0.000000( 23) 8 0.000000( 63) 7 0.000001( 102) 0 25 H 10 0.000000( 24) 8 -0.000001( 64) 7 0.000000( 103) 0 26 H 10 0.000000( 25) 8 0.000000( 65) 7 0.000001( 104) 0 27 H 10 -0.000002( 26) 8 0.000002( 66) 7 -0.000001( 105) 0 28 H 11 0.000000( 27) 8 -0.000001( 67) 7 0.000000( 106) 0 29 H 11 0.000000( 28) 8 0.000000( 68) 7 0.000000( 107) 0 30 H 11 0.000000( 29) 8 0.000000( 69) 7 -0.000002( 108) 0 31 H 13 0.000000( 30) 12 -0.000001( 70) 7 -0.000001( 109) 0 32 H 13 0.000000( 31) 12 0.000000( 71) 7 0.000000( 110) 0 33 H 13 -0.000001( 32) 12 0.000000( 72) 7 -0.000002( 111) 0 34 H 14 0.000000( 33) 12 0.000000( 73) 7 0.000000( 112) 0 35 H 14 0.000000( 34) 12 -0.000002( 74) 7 -0.000003( 113) 0 36 H 14 -0.000001( 35) 12 0.000002( 75) 7 -0.000003( 114) 0 37 H 15 0.000000( 36) 12 0.000000( 76) 7 0.000000( 115) 0 38 H 15 0.000000( 37) 12 0.000000( 77) 7 0.000000( 116) 0 39 H 15 -0.000002( 38) 12 0.000001( 78) 7 -0.000001( 117) 0 40 H 16 0.000000( 39) 3 0.000000( 79) 2 0.000000( 118) 0 41 H 16 0.000000( 40) 3 0.000000( 80) 2 0.000001( 119) 0 42 H 16 0.000000( 41) 3 0.000000( 81) 2 0.000001( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.019674937 RMS 0.001796073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 12 out of a maximum of 130 on scan point 3 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 3 5 4 7 6 8 9 11 10 12 Trust test= 1.32D+00 RLast= 9.71D-03 DXMaxT set to 5.00D-02 Eigenvalues --- -0.00037 0.00251 0.00302 0.00373 0.00486 Eigenvalues --- 0.00508 0.00672 0.01179 0.02773 0.03607 Eigenvalues --- 0.04093 0.07218 0.07613 0.07732 0.07826 Eigenvalues --- 0.07872 0.07920 0.07966 0.08059 0.08165 Eigenvalues --- 0.08170 0.08371 0.08609 0.08765 0.09062 Eigenvalues --- 0.10234 0.10515 0.12109 0.12284 0.15677 Eigenvalues --- 0.16708 0.17222 0.17777 0.18322 0.18345 Eigenvalues --- 0.18613 0.19044 0.19490 0.19743 0.20072 Eigenvalues --- 0.20281 0.20469 0.20709 0.21761 0.22049 Eigenvalues --- 0.22959 0.23074 0.24243 0.25747 0.28195 Eigenvalues --- 0.29643 0.29911 0.30174 0.30258 0.31013 Eigenvalues --- 0.31046 0.31340 0.31651 0.31888 0.32265 Eigenvalues --- 0.32433 0.32571 0.32755 0.33180 0.33408 Eigenvalues --- 0.33661 0.33736 0.34126 0.34351 0.34806 Eigenvalues --- 0.35018 0.35145 0.35293 0.36397 0.37286 Eigenvalues --- 0.37634 0.38251 0.38301 0.38342 0.38393 Eigenvalues --- 0.38410 0.38466 0.38505 0.38514 0.38557 Eigenvalues --- 0.38596 0.38747 0.38819 0.39025 0.39159 Eigenvalues --- 0.39290 0.39317 0.39485 0.39693 0.40130 Eigenvalues --- 0.40629 0.40863 0.41109 0.41242 0.41317 Eigenvalues --- 0.41620 0.43171 0.43582 0.44571 0.46248 Eigenvalues --- 0.47291 0.47665 0.49086 0.51644 0.52018 Eigenvalues --- 0.56079 0.57099 0.61229 0.63084 0.69888 Eigenvalues --- 0.79669 2.01285 3.42743 24.156961000.00000 RFO step: Lambda=-3.72684483D-04. Quartic linear search produced a step of -0.03616. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57765 0.00000 0.00000 0.00003 0.00003 2.57768 r2 2.53864 0.00000 0.00000 0.00002 0.00002 2.53866 r3 2.54805 0.00000 0.00000 -0.00001 -0.00001 2.54804 r4 2.57067 0.00000 0.00000 0.00002 0.00002 2.57068 r5 2.65019 0.00000 0.00000 -0.00006 -0.00005 2.65014 r6 2.83034 0.00000 0.00000 0.00023 0.00023 2.83057 r7 3.65075 0.00000 0.00000 -0.00002 -0.00002 3.65073 r8 3.56716 0.00000 0.00000 0.00003 0.00003 3.56719 r9 3.55303 0.00000 0.00000 -0.00005 -0.00005 3.55298 r10 3.56110 0.00000 0.00000 0.00003 0.00003 3.56113 r11 3.69417 0.00001 0.00000 -0.00042 -0.00042 3.69375 r12 3.54814 0.00000 0.00000 -0.00001 -0.00001 3.54813 r13 3.56161 0.00000 0.00000 -0.00002 -0.00002 3.56159 r14 3.55525 0.00000 0.00000 -0.00001 -0.00001 3.55523 r15 2.82457 0.00000 0.00000 0.00001 0.00001 2.82457 r16 2.01571 0.00000 0.00000 -0.00003 -0.00003 2.01567 r17 2.01959 0.00000 0.00000 0.00000 0.00000 2.01960 r18 2.02109 0.00000 0.00000 -0.00001 -0.00001 2.02108 r19 2.01848 0.00000 0.00000 0.00006 0.00006 2.01854 r20 2.07056 0.00000 0.00000 0.00005 0.00005 2.07062 r21 2.05701 0.00000 0.00000 0.00000 0.00000 2.05701 r22 2.05169 0.00000 0.00000 0.00002 0.00002 2.05171 r23 2.05684 0.00000 0.00000 -0.00002 -0.00002 2.05683 r24 2.05715 0.00000 0.00000 0.00001 0.00001 2.05716 r25 2.05680 0.00000 0.00000 0.00000 0.00000 2.05680 r26 2.04883 0.00000 0.00000 -0.00002 -0.00002 2.04880 r27 2.05686 0.00000 0.00000 -0.00003 -0.00003 2.05683 r28 2.05438 0.00000 0.00000 0.00004 0.00004 2.05442 r29 2.05595 0.00000 0.00000 0.00002 0.00002 2.05597 r30 2.05730 0.00000 0.00000 0.00001 0.00001 2.05730 r31 2.05178 0.00000 0.00000 0.00001 0.00001 2.05179 r32 2.05395 0.00000 0.00000 -0.00001 -0.00001 2.05395 r33 2.05717 0.00000 0.00000 0.00002 0.00002 2.05718 r34 2.05674 0.00000 0.00000 -0.00001 -0.00001 2.05674 r35 2.05321 0.00000 0.00000 0.00004 0.00004 2.05325 r36 2.05654 0.00000 0.00000 0.00001 0.00001 2.05654 r37 2.05574 0.00000 0.00000 -0.00001 -0.00001 2.05572 r38 2.05376 0.00000 0.00000 0.00006 0.00005 2.05382 r39 2.03956 0.00000 0.00000 -0.00008 -0.00008 2.03948 r40 2.03655 0.00000 0.00000 0.00001 0.00001 2.03656 r41 2.03964 0.00000 0.00000 0.00007 0.00007 2.03971 a1 2.12087 -0.00001 0.00000 0.00002 0.00002 2.12089 a2 2.08582 -0.00001 0.00000 0.00004 0.00004 2.08586 a3 2.11873 0.00000 0.00000 -0.00007 -0.00007 2.11866 a4 2.10768 -0.00001 0.00000 -0.00008 -0.00008 2.10760 a5 2.14665 0.00000 -0.00001 0.00046 0.00045 2.14711 a6 2.04868 -0.00003 0.00000 -0.00012 -0.00012 2.04857 a7 1.90316 -0.00001 0.00001 -0.00026 -0.00025 1.90290 a8 1.87847 0.00001 -0.00001 0.00045 0.00045 1.87892 a9 1.96051 0.00001 0.00000 -0.00051 -0.00051 1.96001 a10 1.89047 -0.00002 0.00000 -0.00024 -0.00024 1.89023 a11 1.93241 0.00001 0.00000 0.00009 0.00009 1.93250 a12 1.89478 0.00000 0.00001 -0.00045 -0.00044 1.89434 a13 1.90467 0.00001 0.00000 -0.00019 -0.00020 1.90448 a14 2.11277 0.00000 0.00000 -0.00010 -0.00010 2.11266 a15 2.06882 0.00000 0.00000 -0.00001 -0.00001 2.06881 a16 2.12306 0.00000 0.00000 0.00002 0.00002 2.12308 a17 2.03481 0.00000 0.00000 0.00003 0.00003 2.03484 a18 2.07509 0.00000 0.00000 0.00006 0.00006 2.07515 a19 1.85349 0.00000 0.00000 -0.00044 -0.00044 1.85306 a20 1.90485 0.00000 0.00000 -0.00003 -0.00003 1.90482 a21 1.99659 0.00000 0.00000 -0.00017 -0.00017 1.99643 a22 1.93997 0.00000 0.00000 0.00020 0.00020 1.94017 a23 1.90562 0.00000 0.00000 -0.00015 -0.00015 1.90547 a24 1.94797 0.00000 0.00000 0.00006 0.00006 1.94803 a25 1.98467 0.00000 0.00000 0.00007 0.00007 1.98474 a26 1.91002 0.00000 0.00000 0.00047 0.00047 1.91049 a27 1.95724 0.00000 0.00001 -0.00023 -0.00022 1.95702 a28 1.98308 0.00000 0.00000 -0.00017 -0.00018 1.98290 a29 1.89759 0.00000 0.00000 -0.00008 -0.00008 1.89751 a30 1.97474 0.00000 0.00000 -0.00011 -0.00011 1.97463 a31 1.96119 0.00000 0.00000 0.00016 0.00016 1.96134 a32 1.90112 0.00000 0.00000 -0.00020 -0.00020 1.90092 a33 1.96383 0.00000 0.00000 0.00027 0.00027 1.96410 a34 1.97184 0.00000 0.00000 -0.00007 -0.00007 1.97177 a35 1.91923 0.00000 0.00000 0.00007 0.00007 1.91930 a36 1.95669 0.00000 -0.00001 0.00011 0.00010 1.95679 a37 1.96122 0.00000 0.00000 -0.00020 -0.00020 1.96102 a38 1.90372 0.00000 0.00000 -0.00016 -0.00016 1.90356 a39 1.89939 0.00000 0.00000 0.00001 0.00001 1.89940 a40 1.90393 0.00000 0.00000 0.00015 0.00015 1.90408 d1 -0.00449 0.00000 0.00000 0.00019 0.00019 -0.00430 d2 0.00795 0.00000 0.00000 -0.00037 -0.00037 0.00758 d3 -0.01739 0.00000 -0.00001 0.00091 0.00090 -0.01650 d4 3.10967 0.00000 0.00000 -0.00068 -0.00068 3.10899 d6 5.62225 0.00001 0.00004 -0.00119 -0.00115 5.62110 d7 3.59589 0.00000 0.00004 -0.00132 -0.00128 3.59462 d8 1.47179 0.00000 0.00004 -0.00138 -0.00134 1.47045 d10 3.20637 0.00000 -0.00001 0.00043 0.00042 3.20679 d11 1.12594 0.00000 -0.00001 0.00006 0.00006 1.12600 d12 5.33444 0.00000 -0.00001 0.00014 0.00013 5.33457 d13 3.14431 0.00000 -0.00001 -0.00263 -0.00264 3.14166 d14 3.14168 0.00000 0.00000 -0.00026 -0.00027 3.14142 d15 3.13345 0.00000 0.00000 0.00041 0.00041 3.13385 d16 3.15772 0.00000 0.00000 -0.00001 -0.00001 3.15771 d17 3.15939 0.00000 0.00000 0.00034 0.00035 3.15974 d18 3.70773 0.00001 -0.00001 0.00012 0.00012 3.70785 d19 3.30910 0.00000 -0.00001 0.00005 0.00004 3.30914 d20 1.21735 0.00000 -0.00001 0.00025 0.00025 1.21759 d21 5.36536 0.00000 -0.00001 0.00017 0.00017 5.36552 d22 2.99215 0.00000 0.00004 -0.00078 -0.00074 2.99141 d23 0.93214 0.00000 0.00004 -0.00070 -0.00065 0.93148 d24 5.08025 0.00000 0.00004 -0.00082 -0.00078 5.07947 d25 3.12778 0.00000 -0.00007 0.00047 0.00040 3.12818 d26 1.05742 0.00000 -0.00007 0.00020 0.00013 1.05755 d27 5.21107 0.00000 -0.00008 0.00072 0.00064 5.21172 d28 3.19833 0.00000 -0.00006 0.00083 0.00077 3.19910 d29 1.12378 0.00000 -0.00006 0.00097 0.00091 1.12469 d30 5.26554 0.00000 -0.00006 0.00087 0.00080 5.26635 d31 2.99638 0.00000 -0.00002 -0.00222 -0.00224 2.99414 d32 0.93207 0.00000 -0.00002 -0.00218 -0.00220 0.92986 d33 5.06508 0.00000 -0.00002 -0.00234 -0.00236 5.06272 d34 3.15497 0.00000 0.00012 0.00022 0.00034 3.15531 d35 1.07862 0.00000 0.00012 0.00009 0.00021 1.07884 d36 5.23729 0.00000 0.00012 0.00013 0.00025 5.23754 d37 2.11072 0.00000 0.00011 0.02854 0.02865 2.13938 d38 6.30781 0.00000 0.00012 0.02929 0.02941 6.33722 d39 4.22047 0.00000 0.00011 0.02849 0.02860 4.24907 d5 5.71707 0.00000 0.00000 -0.00038 -0.00038 5.71669 d9 1.83260 -0.01967 0.00000 0.00000 0.00000 1.83260 Item Value Threshold Converged? Maximum Force 0.000025 0.002500 YES RMS Force 0.000004 0.001667 YES Maximum Displacement 0.029407 0.010000 NO RMS Displacement 0.004601 0.006667 YES Predicted change in Energy=-5.351996D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.364047( 1) 3 3 N 2 1.343403( 2) 1 121.518( 42) 4 4 C 3 1.348365( 3) 2 119.511( 43) 1 -0.247( 82) 0 5 5 C 4 1.360347( 4) 3 121.390( 44) 2 0.434( 83) 0 6 6 C 1 1.402393( 5) 2 120.757( 45) 3 -0.945( 84) 0 7 7 C 6 1.497873( 6) 1 123.020( 46) 2 178.132( 85) 0 8 8 Si 7 1.931882( 7) 6 117.374( 47) 1 327.542( 86) 0 9 9 C 8 1.887677( 8) 7 109.028( 48) 6 322.065( 87) 0 10 10 C 8 1.880156( 9) 7 107.654( 49) 6 205.956( 88) 0 11 11 C 8 1.884469( 10) 7 112.300( 50) 6 84.251( 89) 0 12 12 Si 7 1.954650( 11) 6 108.302( 51) 1 105.000( 90) 0 13 13 C 12 1.877588( 12) 7 110.724( 52) 6 183.736( 91) 0 14 14 C 12 1.884714( 13) 7 108.538( 53) 6 64.515( 92) 0 15 15 C 12 1.881349( 14) 7 109.118( 54) 6 305.648( 93) 0 16 16 C 3 1.494700( 15) 2 121.047( 55) 1 180.004( 94) 0 17 17 H 1 1.066648( 16) 2 118.534( 56) 3 179.990( 95) 0 18 18 H 2 1.068724( 17) 1 121.643( 57) 6 179.557( 96) 0 19 19 H 4 1.069509( 18) 3 116.587( 58) 2 180.924( 97) 0 20 20 H 5 1.068166( 19) 4 118.897( 59) 3 181.039( 98) 0 21 21 H 7 1.095723( 20) 6 106.172( 60) 1 212.444( 99) 0 22 22 H 9 1.088524( 21) 8 109.138( 61) 7 189.600(100) 0 23 23 H 9 1.085719( 22) 8 114.387( 62) 7 69.763(101) 0 24 24 H 9 1.088426( 23) 8 111.164( 63) 7 307.422(102) 0 25 25 H 10 1.088602( 24) 8 109.175( 64) 7 171.395(103) 0 26 26 H 10 1.088413( 25) 8 111.614( 65) 7 53.370(104) 0 27 27 H 10 1.084179( 26) 8 113.717( 66) 7 291.032(105) 0 28 28 H 11 1.088430( 27) 8 109.463( 67) 7 179.231(106) 0 29 29 H 11 1.087153( 28) 8 112.129( 68) 7 60.593(107) 0 30 30 H 11 1.087971( 29) 8 113.612( 69) 7 298.609(108) 0 31 31 H 13 1.088679( 30) 12 108.720( 70) 7 183.295(109) 0 32 32 H 13 1.085761( 31) 12 113.138( 71) 7 64.440(110) 0 33 33 H 13 1.086902( 32) 12 112.377( 72) 7 301.739(111) 0 34 34 H 14 1.088614( 33) 12 108.915( 73) 7 171.552(112) 0 35 35 H 14 1.088377( 34) 12 112.535( 74) 7 53.277(113) 0 36 36 H 14 1.086533( 35) 12 112.974( 75) 7 290.072(114) 0 37 37 H 15 1.088276( 36) 12 109.968( 76) 7 180.786(115) 0 38 38 H 15 1.087842( 37) 12 112.116( 77) 7 61.813(116) 0 39 39 H 15 1.086834( 38) 12 112.358( 78) 7 300.089(117) 0 40 40 H 16 1.079244( 39) 3 109.066( 79) 2 122.577(118) 0 41 41 H 16 1.077699( 40) 3 108.827( 80) 2 363.096(119) 0 42 42 H 16 1.079367( 41) 3 109.095( 81) 2 243.454(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.364047 3 7 0 1.145220 0.000000 2.066330 4 6 0 2.324851 -0.005051 1.413236 5 6 0 2.382305 -0.001361 0.054108 6 6 0 1.204980 0.019879 -0.717171 7 6 0 1.265151 -0.020072 -2.213302 8 14 0 -0.114237 -1.013168 -3.131571 9 6 0 -0.519027 -2.566549 -2.138357 10 6 0 0.589267 -1.572528 -4.782990 11 6 0 -1.675562 0.008503 -3.395535 12 14 0 1.710036 1.770850 -2.857765 13 6 0 1.692136 1.825113 -4.734484 14 6 0 3.441584 2.210723 -2.257430 15 6 0 0.478680 3.004217 -2.149218 16 6 0 1.132928 -0.000089 3.560980 17 1 0 -0.937084 -0.000165 -0.509520 18 1 0 -0.909802 -0.007967 1.924733 19 1 0 3.206785 -0.020235 2.018060 20 1 0 3.338167 -0.022577 -0.422186 21 1 0 2.183028 -0.561841 -2.467464 22 1 0 -1.166374 -3.210449 -2.730994 23 1 0 -1.031449 -2.377783 -1.199966 24 1 0 0.381118 -3.136829 -1.916570 25 1 0 -0.109706 -2.261039 -5.254630 26 1 0 1.527817 -2.109275 -4.657816 27 1 0 0.760287 -0.761136 -5.481446 28 1 0 -2.414349 -0.588808 -3.926659 29 1 0 -1.488650 0.893809 -3.998197 30 1 0 -2.142308 0.338205 -2.469725 31 1 0 2.000439 2.817749 -5.058283 32 1 0 0.708914 1.642270 -5.157236 33 1 0 2.385859 1.114129 -5.175625 34 1 0 3.755359 3.137859 -2.733922 35 1 0 4.179109 1.455179 -2.521580 36 1 0 3.489081 2.376821 -1.184718 37 1 0 0.705524 4.005292 -2.510789 38 1 0 0.515573 3.041553 -1.062643 39 1 0 -0.544205 2.781373 -2.441205 40 1 0 1.679267 -0.859645 3.917977 41 1 0 0.111556 -0.055237 3.900383 42 1 0 1.585822 0.912350 3.917879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364047 0.000000 3 N 2.362467 1.343403 0.000000 4 C 2.720698 2.325377 1.348365 0.000000 5 C 2.382920 2.718698 2.362079 1.360347 0.000000 6 C 1.402393 2.404962 2.784214 2.406941 1.407628 7 C 2.549454 3.794528 4.281360 3.778223 2.527752 8 Si 3.293372 4.609788 5.443429 5.255543 4.171933 9 C 3.380700 4.373031 5.199643 5.221373 4.450260 10 C 5.069228 6.372296 7.049477 6.622874 5.392687 11 C 3.786455 5.045910 6.147264 6.255220 5.326013 12 Si 3.771864 4.887109 5.263235 4.666184 3.474433 13 C 5.348803 6.586839 7.062664 6.445486 5.171359 14 C 4.672021 5.463231 5.371730 4.430636 3.370251 15 C 3.724727 4.647309 5.219237 5.015488 4.184726 16 C 3.736858 2.471849 1.494700 2.456321 3.722781 17 H 1.066648 2.094847 3.312250 3.786455 3.366901 18 H 2.128943 1.068724 2.059910 3.274847 3.786456 19 H 3.788990 3.272860 2.062229 1.069509 2.130078 20 H 3.364834 3.786093 3.316962 2.096638 1.068166 21 H 3.342103 4.445420 4.684870 3.923005 2.590787 22 H 4.373298 5.332614 6.218100 6.295862 5.536078 23 H 2.856161 3.645806 4.589164 4.870671 4.344398 24 H 3.695699 4.554931 5.127089 4.967267 4.209451 25 H 5.721492 6.995086 7.764251 7.448288 6.284820 26 H 5.336526 6.560953 7.057589 6.474619 5.232177 27 H 5.586019 6.929512 7.595816 7.110286 5.818123 28 H 4.646980 5.845285 6.995223 7.163468 6.260949 29 H 4.358962 5.636367 6.671931 6.680894 5.675103 30 H 3.286854 4.404734 5.612310 5.928805 5.192029 31 H 6.125984 7.292996 7.709164 7.067814 5.850619 32 H 5.458635 6.762156 7.420736 6.963909 5.714881 33 H 5.806953 7.049888 7.431445 6.683515 5.347376 34 H 5.605641 6.382964 6.300905 5.396587 4.417363 35 H 5.093218 5.889024 5.689548 4.588390 3.461818 36 H 4.384806 4.931447 4.659644 3.711888 2.900930 37 H 4.779559 5.617338 6.098009 5.839781 5.044161 38 H 3.262831 3.925007 4.408851 4.322644 3.740474 39 H 3.740545 4.744696 5.559502 5.554489 4.747068 40 H 4.348502 3.175135 2.110163 2.724121 4.019999 41 H 3.902369 2.539388 2.106006 3.329728 4.466882 42 H 4.324001 3.141539 2.110626 2.767855 4.049442 6 7 8 9 10 6 C 0.000000 7 C 1.497873 0.000000 8 Si 2.938852 1.931882 0.000000 9 C 3.417833 3.110218 1.887677 0.000000 10 C 4.409734 3.077375 1.880156 3.034877 0.000000 11 C 3.933356 3.169587 1.884469 3.090140 3.090977 12 Si 2.811249 1.954650 3.339715 4.929432 4.017560 13 C 4.431139 3.153313 3.726681 5.560199 3.572483 14 C 3.489210 3.116930 4.878674 6.206685 5.369092 15 C 3.388885 3.125534 4.178031 5.659414 5.281626 16 C 4.278805 5.775831 6.882732 6.465146 8.508230 17 H 2.152199 2.784441 2.928891 3.068258 4.802564 18 H 3.384189 4.674816 5.216279 4.817442 7.049015 19 H 3.389737 4.655574 6.207560 6.135242 7.450859 20 H 2.153904 2.739616 4.499015 4.928994 5.382882 21 H 2.087703 1.095723 2.433549 3.380572 2.987176 22 H 4.484844 4.044605 2.468906 1.088524 3.158441 23 H 3.314135 3.443839 2.536642 1.085719 4.014128 24 H 3.475934 3.253266 2.496306 1.088426 3.272114 25 H 5.245905 4.020179 2.462637 3.157853 1.088602 26 H 4.490680 3.226362 2.495438 3.278161 1.088413 27 H 4.848304 3.388927 2.519965 4.009040 1.084179 28 H 4.875537 4.098509 2.470377 3.271350 3.274556 29 H 4.334112 3.406530 2.505317 4.046387 3.319105 30 H 3.791717 3.435825 2.525336 3.344016 4.057536 31 H 5.225522 4.085069 4.781212 6.623016 4.619710 32 H 4.753148 3.426299 3.439803 5.323122 3.238719 33 H 4.740218 3.364187 3.867044 5.586658 3.255769 34 H 4.504832 4.055207 5.688842 7.152996 6.034117 35 H 3.763166 3.280633 4.989754 6.196260 5.212288 36 H 3.315251 3.427673 5.316593 6.435159 6.078967 37 H 4.398867 4.074952 5.122726 6.695321 6.023993 38 H 3.118516 3.355507 4.595420 5.803306 5.927576 39 H 3.695644 3.342724 3.880724 5.356549 5.071999 40 H 4.741635 6.202335 7.275737 6.665223 8.797905 41 H 4.745843 6.221669 7.100492 6.570441 8.827873 42 H 4.735529 6.209961 7.502837 7.294595 9.103454 11 12 13 14 15 11 C 0.000000 12 Si 3.854521 0.000000 13 C 4.053917 1.877588 0.000000 14 C 5.685968 1.884714 3.056969 0.000000 15 C 3.894658 1.881349 3.089719 3.069225 0.000000 16 C 7.502053 6.683530 8.512273 6.638635 6.485388 17 H 2.979011 3.957019 5.300449 5.207297 3.703958 18 H 5.375120 5.735855 7.380747 6.430212 5.253399 19 H 7.290072 5.405729 7.162145 4.828262 5.827183 20 H 5.829172 3.435001 4.971849 2.892480 4.507858 21 H 4.009404 2.411950 3.328348 3.052079 3.965205 22 H 3.326040 5.753533 6.127148 7.130683 6.454977 23 H 3.306020 5.241679 6.129851 6.494662 5.669875 24 H 4.038612 5.170801 5.854936 6.170814 6.146225 25 H 3.325501 5.031158 4.495978 6.449149 6.141066 26 H 4.042273 4.281210 3.938564 5.299693 5.791507 27 H 3.297988 3.767847 2.848680 5.139608 5.035963 28 H 1.088430 4.870428 4.831440 6.701913 4.943555 29 H 1.087153 3.507332 3.395121 5.391821 3.426796 30 H 1.087971 4.128390 4.694996 5.893321 3.752322 31 H 4.916255 2.454100 1.088679 3.207827 3.288340 32 H 3.385041 2.511244 1.085761 4.024860 3.309997 33 H 4.570149 2.502097 1.086902 3.291342 4.045850 34 H 6.302817 2.463209 3.159500 1.088614 3.331121 35 H 6.093754 2.511770 3.349452 1.088377 4.028814 36 H 6.096735 2.516205 4.016743 1.086533 3.222793 37 H 4.735680 2.474302 3.266712 3.281873 1.088276 38 H 4.409404 2.502777 4.043074 3.267925 1.087842 39 H 3.143170 2.505251 3.342870 4.030623 1.086834 40 H 8.092961 7.268502 9.059424 7.118185 7.292577 41 H 7.511876 7.180689 8.977465 7.358146 6.789161 42 H 8.058510 6.830945 8.701024 6.577542 6.512398 16 17 18 19 20 16 C 0.000000 17 H 4.566610 0.000000 18 H 2.617272 2.434418 0.000000 19 H 2.584936 4.853938 4.117663 0.000000 20 H 4.552933 4.276202 4.853193 2.443781 0.000000 21 H 6.144951 3.726141 5.400349 4.632639 2.410045 22 H 7.428468 3.910683 5.656634 7.201076 5.981974 23 H 5.744960 2.477637 3.923591 5.820339 5.024488 24 H 6.356722 3.681862 5.119752 5.760110 4.547075 25 H 9.185370 5.320918 7.567016 8.301345 6.344372 26 H 8.494305 5.266160 7.327170 7.193771 5.056900 27 H 9.082044 5.308502 7.629413 7.923185 5.725997 28 H 8.306293 3.769038 6.069582 8.201226 6.759688 29 H 8.050645 3.643389 6.019083 7.686217 6.076659 30 H 6.871028 2.325825 4.577135 6.991530 5.861586 31 H 9.109581 6.104172 8.075684 7.719070 5.599139 32 H 8.881691 5.196938 7.449685 7.777413 5.666162 33 H 8.896043 5.835764 7.907943 7.328697 4.979374 34 H 7.506641 6.067469 7.304999 5.732000 3.937833 35 H 6.956620 5.686989 6.914298 4.871406 2.701556 36 H 5.807135 5.069210 5.891186 4.010406 2.522170 37 H 7.286434 4.769374 6.195916 6.555276 5.245646 38 H 5.568716 3.415875 4.500630 5.109588 4.214986 39 H 6.824627 3.409210 5.193793 6.465599 5.197247 40 H 1.079244 5.214089 3.376634 2.578295 4.721191 41 H 1.077699 4.533202 2.224545 3.622817 5.394134 42 H 1.079367 5.176833 3.323816 2.665811 4.772941 21 22 23 24 25 21 H 0.000000 22 H 4.278208 0.000000 23 H 3.903467 1.748023 0.000000 24 H 3.190756 1.750268 1.756422 0.000000 25 H 3.989009 2.895974 4.159753 3.485765 0.000000 26 H 2.760705 3.490543 4.310297 3.144076 1.749485 27 H 3.338861 4.156458 4.914767 4.300700 1.748726 28 H 4.823468 3.140073 3.542274 4.283399 3.141853 29 H 4.235950 4.307505 4.329254 4.906653 3.665129 30 H 4.417988 3.689669 3.197326 4.330072 4.317782 31 H 4.262312 7.196120 7.146503 6.924562 5.503212 32 H 3.777035 5.740404 5.903362 5.783525 3.989417 33 H 3.191261 6.107091 6.298993 5.719359 4.198314 34 H 4.028772 8.032713 7.462497 7.171142 7.102168 35 H 2.838246 7.098319 6.602134 5.989767 6.298712 36 H 3.462217 7.435174 6.560616 6.371450 7.143192 37 H 4.800375 7.457842 6.743810 7.174136 6.889134 38 H 4.211695 6.685796 5.637493 6.238563 6.788314 39 H 4.314576 6.031003 5.328693 6.013034 5.790515 40 H 6.412201 7.604786 5.987158 6.396304 9.449923 41 H 6.715439 7.454101 5.719636 6.588309 9.419595 42 H 6.580464 8.293344 6.623248 7.203330 9.852925 26 27 28 29 30 26 H 0.000000 27 H 1.756402 0.000000 28 H 4.288016 3.539120 0.000000 29 H 4.307282 3.161738 1.749339 0.000000 30 H 4.924197 4.324820 1.748147 1.752766 0.000000 31 H 4.965814 3.811228 5.689951 4.122992 5.478240 32 H 3.872224 2.425719 4.030731 2.594774 4.129499 33 H 3.375603 2.500526 5.244226 4.055453 5.331815 34 H 6.016289 5.632184 7.305885 5.842413 6.533784 35 H 4.929319 5.035990 7.044559 5.883793 6.419551 36 H 6.002835 5.979544 7.152879 5.907012 6.125336 37 H 6.532520 5.616639 5.730972 4.087556 4.643205 38 H 6.362463 5.834907 5.474171 4.152974 4.043798 39 H 5.755439 4.847075 4.130633 2.622804 2.919557 40 H 8.667683 9.444753 8.852647 8.704947 7.539364 41 H 8.914461 9.430686 8.241813 8.114734 6.768528 42 H 9.092641 9.582764 8.932615 8.492172 7.418226 31 32 33 34 35 31 H 0.000000 32 H 1.749165 0.000000 33 H 1.750611 1.758243 0.000000 34 H 2.929995 4.170140 3.454407 0.000000 35 H 3.610825 4.361644 3.221181 1.748160 0.000000 36 H 4.173125 4.904059 4.328836 1.746458 1.764302 37 H 3.094639 3.547896 4.275945 3.178636 4.309174 38 H 4.268495 4.331405 4.912184 3.646733 4.250479 39 H 3.650429 3.200732 4.340741 4.324236 4.906622 40 H 9.705648 9.463649 9.332130 8.033552 7.285295 41 H 9.595812 9.234654 9.429410 8.215057 7.750352 42 H 9.185528 9.146555 9.130859 7.342087 6.963220 36 37 38 39 40 36 H 0.000000 37 H 3.486914 0.000000 38 H 3.049347 1.749858 0.000000 39 H 4.243797 1.750612 1.758197 0.000000 40 H 6.307744 8.120641 6.432736 7.657677 0.000000 41 H 6.571213 7.612084 5.863869 6.977973 1.762128 42 H 5.639465 7.188114 5.521280 6.961911 1.774456 41 42 41 H 0.000000 42 H 1.763516 0.000000 Interatomic angles: C1-C2-N3=121.5179 C2-N3-C4=119.5111 N3-C4-C5=121.3903 C2-C1-C6=120.7565 C1-C6-C7=123.0201 C6-C7-Si8=117.3741 C7-Si8-C9=109.0284 C7-Si8-C10=107.654 C9-Si8-C10=107.3112 C7-Si8-C11=112.3001 C9-Si8-C11=110.0094 C10-Si8-C11=110.3817 C6-C7-Si12=108.3022 Si8-C7-Si12=118.476 C7-Si12-C13=110.7239 C7-Si12-C14=108.5375 C13-Si12-C14=108.6868 C7-Si12-C15=109.1184 C13-Si12-C15=110.5642 C14-Si12-C15=109.1686 C2-N3-C16=121.0467 C4-N3-C16=119.4417 C2-C1-H17=118.5342 C6-C1-H17=120.7026 C1-C2-H18=121.6434 N3-C2-H18=116.837 N3-C4-H19=116.5875 C5-C4-H19=122.0203 C4-C5-H20=118.8972 C6-C7-H21=106.1723 Si8-C7-H21=103.5148 Si12-C7-H21=100.7127 Si8-C9-H22=109.1379 Si8-C9-H23=114.3868 H22-C9-H23=107.0215 Si8-C9-H24=111.1636 H22-C9-H24=107.0276 H23-C9-H24=107.7762 Si8-C10-H25=109.1752 Si8-C10-H26=111.6141 H25-C10-H26=106.9538 Si8-C10-H27=113.717 H25-C10-H27=107.1881 H26-C10-H27=107.8867 Si8-C11-H28=109.4631 Si8-C11-H29=112.1293 H28-C11-H29=107.0426 Si8-C11-H30=113.612 H28-C11-H30=106.879 H29-C11-H30=107.3797 Si12-C13-H31=108.7196 Si12-C13-H32=113.138 H31-C13-H32=107.1087 Si12-C13-H33=112.3766 H31-C13-H33=107.1556 H32-C13-H33=108.0468 Si12-C14-H34=108.9146 Si12-C14-H35=112.5347 H34-C14-H35=106.8382 Si12-C14-H36=112.9742 H34-C14-H36=106.8186 H35-C14-H36=108.428 Si12-C15-H37=109.9677 Si12-C15-H38=112.1159 H37-C15-H38=107.0505 Si12-C15-H39=112.3582 H37-C15-H39=107.1893 H38-C15-H39=107.8967 N3-C16-H40=109.066 N3-C16-H41=108.8274 H40-C16-H41=109.5625 N3-C16-H42=109.0955 H40-C16-H42=110.5782 H41-C16-H42=109.6812 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.436776 -0.805689 0.718644 2 6 0 2.792374 -0.847293 0.864411 3 7 0 3.608693 -0.173943 0.036792 4 6 0 3.081793 0.557609 -0.965852 5 6 0 1.736873 0.636848 -1.154143 6 6 0 0.847800 -0.037000 -0.295719 7 6 0 -0.631214 0.013399 -0.527241 8 14 0 -1.645879 -1.584311 -0.140009 9 6 0 -0.637298 -3.094136 -0.656261 10 6 0 -3.191528 -1.551487 -1.209999 11 6 0 -2.111284 -1.711882 1.681624 12 14 0 -1.298749 1.725606 0.138641 13 6 0 -3.167906 1.815092 -0.014916 14 6 0 -0.541077 3.107194 -0.895428 15 6 0 -0.772191 1.936720 1.932419 16 6 0 5.092817 -0.227058 0.206151 17 1 0 0.833548 -1.358780 1.402709 18 1 0 3.255861 -1.422670 1.636611 19 1 0 3.774659 1.062142 -1.605566 20 1 0 1.363206 1.214414 -1.971315 21 1 0 -0.766818 0.147633 -1.606223 22 1 0 -1.266918 -3.980280 -0.599595 23 1 0 0.234609 -3.283677 -0.037684 24 1 0 -0.300571 -3.007823 -1.687685 25 1 0 -3.704417 -2.508079 -1.126748 26 1 0 -2.948213 -1.412292 -2.261695 27 1 0 -3.901075 -0.781887 -0.927683 28 1 0 -2.691124 -2.618367 1.845173 29 1 0 -2.727003 -0.876848 2.006448 30 1 0 -1.252906 -1.761374 2.348272 31 1 0 -3.498319 2.800524 0.309076 32 1 0 -3.682221 1.086251 0.604074 33 1 0 -3.505600 1.684622 -1.039756 34 1 0 -1.020000 4.048573 -0.631763 35 1 0 -0.696532 2.962503 -1.962884 36 1 0 0.523124 3.235235 -0.717565 37 1 0 -1.148907 2.880590 2.321696 38 1 0 0.309945 1.955620 2.042083 39 1 0 -1.159019 1.148053 2.572402 40 1 0 5.539142 -0.589304 -0.707272 41 1 0 5.326784 -0.900852 1.014047 42 1 0 5.457104 0.761627 0.440313 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5580717 0.3066728 0.2393889 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1425.4870818338 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.67601614 A.U. after 9 cycles Convg = 0.3989D-08 -V/T = 2.0050 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000293994 0.008660246 -0.000238984 2 6 0.000007441 0.000096616 -0.000004655 3 7 0.000006592 0.000003854 0.000011895 4 6 -0.000010151 -0.000010501 -0.000012016 5 6 0.000037825 -0.000131517 0.000045342 6 6 -0.001747294 -0.012617812 0.000211035 7 6 0.007516222 0.002595575 0.000284379 8 14 -0.000006957 0.000029876 0.000036572 9 6 -0.000035324 0.000015641 -0.000008136 10 6 0.000006495 -0.000008084 0.000004622 11 6 -0.000004094 0.000015626 0.000008251 12 14 -0.005481748 0.001226830 -0.000247064 13 6 0.000032737 0.000021163 0.000006118 14 6 0.000011137 0.000073313 -0.000029176 15 6 0.000001408 0.000020632 -0.000013934 16 6 -0.000009920 -0.000006148 -0.000003527 17 1 -0.000006721 0.000006247 -0.000012030 18 1 -0.000002529 -0.000023944 -0.000000536 19 1 -0.000000150 0.000022509 -0.000002029 20 1 -0.000027413 -0.000002268 0.000030786 21 1 -0.000012802 0.000023063 -0.000035538 22 1 0.000001887 -0.000005850 0.000003136 23 1 0.000007088 0.000003788 0.000008097 24 1 0.000006054 0.000007412 -0.000003886 25 1 0.000001885 0.000001334 -0.000003037 26 1 0.000000241 0.000001514 -0.000000803 27 1 -0.000000406 0.000007136 -0.000002037 28 1 0.000008658 -0.000006410 -0.000004414 29 1 -0.000004408 -0.000014905 -0.000008711 30 1 -0.000009684 -0.000008458 -0.000011346 31 1 -0.000003448 0.000000054 -0.000008876 32 1 -0.000002226 -0.000006928 0.000004894 33 1 -0.000002308 -0.000000071 0.000002810 34 1 0.000017578 0.000003585 0.000018837 35 1 -0.000011123 -0.000004767 -0.000011218 36 1 -0.000004093 0.000004117 -0.000026190 37 1 -0.000003308 0.000000512 0.000001982 38 1 -0.000000383 -0.000002497 -0.000000337 39 1 0.000018216 0.000009668 0.000008253 40 1 -0.000001335 0.000000259 -0.000000663 41 1 -0.000002734 0.000002266 0.000001809 42 1 0.000003088 -0.000002674 0.000000323 ------------------------------------------------------------------- Cartesian Forces: Max 0.012617812 RMS 0.001624294 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000067( 1) 3 N 2 0.000034( 2) 1 0.000390( 42) 4 C 3 -0.000030( 3) 2 0.000202( 43) 1 -0.000578( 82) 0 5 C 4 -0.000076( 4) 3 0.000068( 44) 2 -0.000293( 83) 0 6 C 1 0.000041( 5) 2 0.000404( 45) 3 -0.000548( 84) 0 7 C 6 0.000002( 6) 1 -0.000275( 46) 2 -0.000104( 85) 0 8 Si 7 -0.000008( 7) 6 -0.000028( 47) 1 0.000093( 86) 0 9 C 8 -0.000013( 8) 7 -0.000005( 48) 6 0.000065( 87) 0 10 C 8 0.000004( 9) 7 -0.000037( 49) 6 -0.000008( 88) 0 11 C 8 0.000002( 10) 7 0.000130( 50) 6 0.000040( 89) 0 12 Si 7 0.000094( 11) 6 0.000162( 51) 1 -0.019735( 90) 0 13 C 12 -0.000005( 12) 7 0.000040( 52) 6 -0.000064( 91) 0 14 C 12 0.000015( 13) 7 0.000256( 53) 6 0.000063( 92) 0 15 C 12 0.000007( 14) 7 0.000104( 54) 6 0.000044( 93) 0 16 C 3 -0.000002( 15) 2 -0.000028( 55) 1 0.000009( 94) 0 17 H 1 0.000012( 16) 2 0.000015( 56) 3 0.000011( 95) 0 18 H 2 0.000002( 17) 1 -0.000004( 57) 6 0.000041( 96) 0 19 H 4 -0.000002( 18) 3 0.000003( 58) 2 -0.000041( 97) 0 20 H 5 -0.000038( 19) 4 -0.000031( 59) 3 0.000005( 98) 0 21 H 7 -0.000014( 20) 6 0.000082( 60) 1 -0.000027( 99) 0 22 H 9 0.000001( 21) 8 0.000013( 61) 7 0.000006( 100) 0 23 H 9 0.000004( 22) 8 -0.000005( 62) 7 -0.000019( 101) 0 24 H 9 0.000000( 23) 8 -0.000021( 63) 7 0.000002( 102) 0 25 H 10 -0.000001( 24) 8 0.000007( 64) 7 0.000003( 103) 0 26 H 10 -0.000001( 25) 8 0.000001( 65) 7 -0.000003( 104) 0 27 H 10 0.000007( 26) 8 -0.000007( 66) 7 -0.000001( 105) 0 28 H 11 0.000000( 27) 8 -0.000022( 67) 7 -0.000009( 106) 0 29 H 11 -0.000008( 28) 8 0.000000( 68) 7 0.000030( 107) 0 30 H 11 -0.000008( 29) 8 0.000019( 69) 7 -0.000023( 108) 0 31 H 13 0.000002( 30) 12 0.000018( 70) 7 -0.000006( 109) 0 32 H 13 0.000001( 31) 12 -0.000012( 71) 7 -0.000012( 110) 0 33 H 13 -0.000003( 32) 12 -0.000004( 72) 7 0.000003( 111) 0 34 H 14 0.000000( 33) 12 0.000050( 73) 7 0.000018( 112) 0 35 H 14 -0.000002( 34) 12 -0.000032( 74) 7 0.000010( 113) 0 36 H 14 -0.000025( 35) 12 -0.000003( 75) 7 -0.000016( 114) 0 37 H 15 -0.000001( 36) 12 0.000008( 76) 7 0.000001( 115) 0 38 H 15 0.000000( 37) 12 -0.000003( 77) 7 -0.000004( 116) 0 39 H 15 -0.000021( 38) 12 0.000013( 78) 7 -0.000001( 117) 0 40 H 16 -0.000001( 39) 3 -0.000001( 79) 2 -0.000002( 118) 0 41 H 16 0.000003( 40) 3 0.000002( 80) 2 -0.000005( 119) 0 42 H 16 -0.000001( 41) 3 0.000001( 81) 2 -0.000008( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.019734794 RMS 0.001804683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 13 out of a maximum of 130 on scan point 3 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 3 5 4 7 6 8 9 11 10 13 12 Trust test=-1.43D+00 RLast= 5.04D-02 DXMaxT set to 5.00D-02 Eigenvalues --- 0.00042 0.00251 0.00293 0.00371 0.00483 Eigenvalues --- 0.00507 0.00645 0.01172 0.02784 0.03605 Eigenvalues --- 0.04093 0.07231 0.07613 0.07732 0.07827 Eigenvalues --- 0.07870 0.07919 0.07964 0.08059 0.08156 Eigenvalues --- 0.08170 0.08372 0.08618 0.08764 0.09061 Eigenvalues --- 0.10239 0.10572 0.12101 0.12206 0.15672 Eigenvalues --- 0.16711 0.17216 0.17776 0.18322 0.18331 Eigenvalues --- 0.18613 0.19030 0.19489 0.19742 0.20073 Eigenvalues --- 0.20285 0.20469 0.20681 0.21760 0.22049 Eigenvalues --- 0.22944 0.23067 0.24243 0.25746 0.28194 Eigenvalues --- 0.29646 0.29913 0.30174 0.30259 0.31018 Eigenvalues --- 0.31053 0.31341 0.31651 0.31890 0.32266 Eigenvalues --- 0.32435 0.32573 0.32756 0.33181 0.33414 Eigenvalues --- 0.33662 0.33737 0.34126 0.34353 0.34807 Eigenvalues --- 0.35030 0.35146 0.35293 0.36398 0.37286 Eigenvalues --- 0.37634 0.38252 0.38301 0.38342 0.38393 Eigenvalues --- 0.38410 0.38466 0.38505 0.38514 0.38557 Eigenvalues --- 0.38596 0.38747 0.38819 0.39025 0.39159 Eigenvalues --- 0.39291 0.39321 0.39485 0.39695 0.40138 Eigenvalues --- 0.40629 0.40864 0.41111 0.41242 0.41317 Eigenvalues --- 0.41620 0.43177 0.43587 0.44572 0.46285 Eigenvalues --- 0.47292 0.47718 0.49087 0.51700 0.52130 Eigenvalues --- 0.56103 0.57143 0.61241 0.63124 0.69891 Eigenvalues --- 0.79680 2.01651 3.42777 24.157031000.00000 RFO step: Lambda= 0.00000000D+00. Quartic linear search produced a step of -0.96259. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57768 0.00007 -0.00002 0.00000 -0.00003 2.57765 r2 2.53866 0.00003 -0.00002 0.00000 -0.00002 2.53864 r3 2.54804 -0.00003 0.00001 0.00000 0.00001 2.54805 r4 2.57068 -0.00008 -0.00001 0.00000 -0.00001 2.57067 r5 2.65014 0.00004 0.00005 0.00000 0.00005 2.65019 r6 2.83057 0.00000 -0.00022 0.00000 -0.00022 2.83035 r7 3.65073 -0.00001 0.00002 0.00000 0.00002 3.65075 r8 3.56719 -0.00001 -0.00003 0.00000 -0.00003 3.56716 r9 3.55298 0.00000 0.00005 0.00000 0.00004 3.55302 r10 3.56113 0.00000 -0.00003 0.00000 -0.00003 3.56110 r11 3.69375 0.00009 0.00040 0.00002 0.00042 3.69417 r12 3.54813 0.00000 0.00001 0.00000 0.00001 3.54814 r13 3.56159 0.00001 0.00002 0.00000 0.00002 3.56161 r14 3.55523 0.00001 0.00001 0.00000 0.00002 3.55525 r15 2.82457 0.00000 -0.00001 0.00000 -0.00001 2.82457 r16 2.01567 0.00001 0.00003 0.00000 0.00003 2.01571 r17 2.01960 0.00000 0.00000 0.00000 0.00000 2.01959 r18 2.02108 0.00000 0.00001 0.00000 0.00001 2.02109 r19 2.01854 -0.00004 -0.00006 0.00000 -0.00006 2.01848 r20 2.07062 -0.00001 -0.00005 0.00000 -0.00005 2.07056 r21 2.05701 0.00000 0.00000 0.00000 0.00000 2.05701 r22 2.05171 0.00000 -0.00002 0.00000 -0.00002 2.05170 r23 2.05683 0.00000 0.00001 0.00000 0.00001 2.05684 r24 2.05716 0.00000 -0.00001 0.00000 -0.00001 2.05715 r25 2.05680 0.00000 0.00000 0.00000 0.00000 2.05680 r26 2.04880 0.00001 0.00002 0.00000 0.00002 2.04882 r27 2.05683 0.00000 0.00002 0.00000 0.00003 2.05686 r28 2.05442 -0.00001 -0.00004 0.00000 -0.00004 2.05438 r29 2.05597 -0.00001 -0.00002 0.00000 -0.00002 2.05595 r30 2.05730 0.00000 -0.00001 0.00000 -0.00001 2.05730 r31 2.05179 0.00000 -0.00001 0.00000 -0.00001 2.05178 r32 2.05395 0.00000 0.00001 0.00000 0.00001 2.05395 r33 2.05718 0.00000 -0.00002 0.00000 -0.00002 2.05717 r34 2.05674 0.00000 0.00001 0.00000 0.00001 2.05674 r35 2.05325 -0.00003 -0.00004 0.00000 -0.00004 2.05321 r36 2.05654 0.00000 -0.00001 0.00000 0.00000 2.05654 r37 2.05572 0.00000 0.00001 0.00000 0.00001 2.05573 r38 2.05382 -0.00002 -0.00005 0.00000 -0.00006 2.05376 r39 2.03948 0.00000 0.00008 0.00000 0.00008 2.03955 r40 2.03656 0.00000 -0.00001 0.00000 -0.00001 2.03655 r41 2.03971 0.00000 -0.00007 0.00000 -0.00007 2.03964 a1 2.12089 0.00039 -0.00002 0.00000 -0.00002 2.12087 a2 2.08586 0.00020 -0.00004 0.00000 -0.00004 2.08583 a3 2.11866 0.00007 0.00007 0.00000 0.00007 2.11873 a4 2.10760 0.00040 0.00008 0.00000 0.00008 2.10767 a5 2.14711 -0.00027 -0.00044 -0.00002 -0.00046 2.14664 a6 2.04857 -0.00003 0.00011 -0.00005 0.00007 2.04863 a7 1.90290 0.00000 0.00024 -0.00002 0.00023 1.90313 a8 1.87892 -0.00004 -0.00043 0.00000 -0.00043 1.87849 a9 1.96001 0.00013 0.00049 0.00003 0.00052 1.96052 a10 1.89023 0.00016 0.00023 -0.00002 0.00021 1.89044 a11 1.93250 0.00004 -0.00009 0.00001 -0.00008 1.93242 a12 1.89434 0.00026 0.00042 0.00001 0.00043 1.89477 a13 1.90448 0.00010 0.00019 0.00003 0.00022 1.90469 a14 2.11266 -0.00003 0.00010 0.00000 0.00010 2.11276 a15 2.06881 0.00001 0.00001 0.00001 0.00001 2.06883 a16 2.12308 0.00000 -0.00002 0.00000 -0.00002 2.12306 a17 2.03484 0.00000 -0.00003 0.00000 -0.00003 2.03481 a18 2.07515 -0.00003 -0.00005 0.00000 -0.00005 2.07510 a19 1.85306 0.00008 0.00042 0.00002 0.00045 1.85350 a20 1.90482 0.00001 0.00003 0.00001 0.00004 1.90486 a21 1.99643 0.00000 0.00016 -0.00003 0.00013 1.99656 a22 1.94017 -0.00002 -0.00019 0.00001 -0.00018 1.93999 a23 1.90547 0.00001 0.00015 0.00000 0.00015 1.90561 a24 1.94803 0.00000 -0.00006 -0.00001 -0.00007 1.94796 a25 1.98474 -0.00001 -0.00007 0.00001 -0.00006 1.98468 a26 1.91049 -0.00002 -0.00045 -0.00002 -0.00047 1.91002 a27 1.95702 0.00000 0.00021 0.00002 0.00023 1.95725 a28 1.98290 0.00002 0.00017 0.00001 0.00018 1.98308 a29 1.89751 0.00002 0.00007 0.00000 0.00007 1.89759 a30 1.97463 -0.00001 0.00010 0.00000 0.00010 1.97473 a31 1.96134 0.00000 -0.00015 0.00000 -0.00015 1.96119 a32 1.90092 0.00005 0.00019 0.00001 0.00020 1.90112 a33 1.96410 -0.00003 -0.00026 -0.00002 -0.00027 1.96383 a34 1.97177 0.00000 0.00007 0.00000 0.00007 1.97184 a35 1.91930 0.00001 -0.00007 -0.00002 -0.00009 1.91921 a36 1.95679 0.00000 -0.00010 0.00001 -0.00009 1.95670 a37 1.96102 0.00001 0.00019 0.00001 0.00020 1.96122 a38 1.90356 0.00000 0.00015 0.00000 0.00015 1.90371 a39 1.89940 0.00000 -0.00001 0.00000 -0.00001 1.89939 a40 1.90408 0.00000 -0.00014 0.00000 -0.00014 1.90394 d1 -0.00430 -0.00058 -0.00018 -0.00001 -0.00019 -0.00449 d2 0.00758 -0.00029 0.00035 0.00001 0.00036 0.00794 d3 -0.01650 -0.00055 -0.00086 -0.00003 -0.00089 -0.01738 d4 3.10899 -0.00010 0.00065 0.00004 0.00069 3.10968 d6 5.62110 0.00006 0.00111 0.00011 0.00121 5.62231 d7 3.59462 -0.00001 0.00123 0.00009 0.00132 3.59594 d8 1.47045 0.00004 0.00129 0.00008 0.00137 1.47182 d10 3.20679 -0.00006 -0.00041 0.00005 -0.00036 3.20643 d11 1.12600 0.00006 -0.00005 0.00005 -0.00001 1.12599 d12 5.33457 0.00004 -0.00012 0.00005 -0.00007 5.33450 d13 3.14166 0.00001 0.00254 -0.00007 0.00248 3.14414 d14 3.14142 0.00001 0.00026 -0.00002 0.00024 3.14166 d15 3.13385 0.00004 -0.00039 0.00000 -0.00039 3.13346 d16 3.15771 -0.00004 0.00001 0.00000 0.00000 3.15772 d17 3.15974 0.00000 -0.00033 0.00000 -0.00033 3.15940 d18 3.70785 -0.00003 -0.00011 0.00001 -0.00010 3.70775 d19 3.30914 0.00001 -0.00004 0.00027 0.00023 3.30936 d20 1.21759 -0.00002 -0.00024 0.00028 0.00004 1.21763 d21 5.36552 0.00000 -0.00016 0.00029 0.00013 5.36565 d22 2.99141 0.00000 0.00071 0.00024 0.00095 2.99237 d23 0.93148 0.00000 0.00063 0.00024 0.00088 0.93236 d24 5.07947 0.00000 0.00075 0.00025 0.00100 5.08047 d25 3.12818 -0.00001 -0.00039 0.00000 -0.00038 3.12779 d26 1.05755 0.00003 -0.00013 0.00001 -0.00012 1.05744 d27 5.21172 -0.00002 -0.00062 -0.00002 -0.00063 5.21108 d28 3.19910 -0.00001 -0.00074 -0.00016 -0.00090 3.19820 d29 1.12469 -0.00001 -0.00087 -0.00016 -0.00104 1.12366 d30 5.26635 0.00000 -0.00077 -0.00016 -0.00094 5.26541 d31 2.99414 0.00002 0.00216 -0.00016 0.00200 2.99614 d32 0.92986 0.00001 0.00212 -0.00017 0.00195 0.93182 d33 5.06272 -0.00002 0.00227 -0.00016 0.00211 5.06483 d34 3.15531 0.00000 -0.00032 0.00000 -0.00032 3.15498 d35 1.07884 0.00000 -0.00020 0.00001 -0.00020 1.07864 d36 5.23754 0.00000 -0.00024 -0.00001 -0.00025 5.23729 d37 2.13938 0.00000 -0.02758 0.00071 -0.02687 2.11251 d38 6.33722 0.00000 -0.02831 0.00073 -0.02758 6.30964 d39 4.24907 -0.00001 -0.02753 0.00071 -0.02682 4.22225 d5 5.71669 0.00009 0.00037 0.00004 0.00040 5.71709 d9 1.83260 -0.01973 0.00000 0.00000 0.00000 1.83260 Item Value Threshold Converged? Maximum Force 0.000578 0.002500 YES RMS Force 0.000107 0.001667 YES Maximum Displacement 0.027578 0.010000 NO RMS Displacement 0.004317 0.006667 YES Predicted change in Energy=-2.663933D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.364034( 1) 3 3 N 2 1.343392( 2) 1 121.517( 42) 4 4 C 3 1.348370( 3) 2 119.509( 43) 1 -0.257( 82) 0 5 5 C 4 1.360340( 4) 3 121.394( 44) 2 0.455( 83) 0 6 6 C 1 1.402422( 5) 2 120.761( 45) 3 -0.996( 84) 0 7 7 C 6 1.497757( 6) 1 122.994( 46) 2 178.172( 85) 0 8 8 Si 7 1.931894( 7) 6 117.378( 47) 1 327.565( 86) 0 9 9 C 8 1.887661( 8) 7 109.041( 48) 6 322.135( 87) 0 10 10 C 8 1.880178( 9) 7 107.629( 49) 6 206.032( 88) 0 11 11 C 8 1.884453( 10) 7 112.330( 50) 6 84.329( 89) 0 12 12 Si 7 1.954871( 11) 6 108.314( 51) 1 105.000( 90) 0 13 13 C 12 1.877594( 12) 7 110.720( 52) 6 183.715( 91) 0 14 14 C 12 1.884724( 13) 7 108.562( 53) 6 64.515( 92) 0 15 15 C 12 1.881357( 14) 7 109.131( 54) 6 305.644( 93) 0 16 16 C 3 1.494697( 15) 2 121.052( 55) 1 180.146( 94) 0 17 17 H 1 1.066666( 16) 2 118.535( 56) 3 180.004( 95) 0 18 18 H 2 1.068723( 17) 1 121.642( 57) 6 179.534( 96) 0 19 19 H 4 1.069514( 18) 3 116.586( 58) 2 180.924( 97) 0 20 20 H 5 1.068136( 19) 4 118.894( 59) 3 181.021( 98) 0 21 21 H 7 1.095694( 20) 6 106.198( 60) 1 212.438( 99) 0 22 22 H 9 1.088521( 21) 8 109.140( 61) 7 189.613(100) 0 23 23 H 9 1.085711( 22) 8 114.394( 62) 7 69.765(101) 0 24 24 H 9 1.088434( 23) 8 111.153( 63) 7 307.429(102) 0 25 25 H 10 1.088598( 24) 8 109.184( 64) 7 171.450(103) 0 26 26 H 10 1.088411( 25) 8 111.610( 65) 7 53.420(104) 0 27 27 H 10 1.084191( 26) 8 113.714( 66) 7 291.089(105) 0 28 28 H 11 1.088443( 27) 8 109.436( 67) 7 179.209(106) 0 29 29 H 11 1.087131( 28) 8 112.142( 68) 7 60.587(107) 0 30 30 H 11 1.087962( 29) 8 113.622( 69) 7 298.573(108) 0 31 31 H 13 1.088675( 30) 12 108.724( 70) 7 183.243(109) 0 32 32 H 13 1.085758( 31) 12 113.144( 71) 7 64.381(110) 0 33 33 H 13 1.086905( 32) 12 112.368( 72) 7 301.686(111) 0 34 34 H 14 1.088606( 33) 12 108.926( 73) 7 171.666(112) 0 35 35 H 14 1.088381( 34) 12 112.519( 74) 7 53.389(113) 0 36 36 H 14 1.086510( 35) 12 112.978( 75) 7 290.193(114) 0 37 37 H 15 1.088273( 36) 12 109.963( 76) 7 180.767(115) 0 38 38 H 15 1.087848( 37) 12 112.111( 77) 7 61.801(116) 0 39 39 H 15 1.086805( 38) 12 112.370( 78) 7 300.075(117) 0 40 40 H 16 1.079285( 39) 3 109.075( 79) 2 121.038(118) 0 41 41 H 16 1.077696( 40) 3 108.827( 80) 2 361.516(119) 0 42 42 H 16 1.079332( 41) 3 109.088( 81) 2 241.917(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.364034 3 7 0 1.145225 0.000000 2.066288 4 6 0 2.324824 -0.005270 1.413125 5 6 0 2.382299 -0.001386 0.054005 6 6 0 1.204933 0.020949 -0.717276 7 6 0 1.264302 -0.018104 -2.213346 8 14 0 -0.115417 -1.010792 -3.131584 9 6 0 -0.521341 -2.563855 -2.138364 10 6 0 0.588842 -1.570672 -4.782531 11 6 0 -1.676548 0.010851 -3.396689 12 14 0 1.707937 1.773489 -2.857477 13 6 0 1.689464 1.828153 -4.734184 14 6 0 3.439565 2.214753 -2.258363 15 6 0 0.476481 3.006252 -2.148031 16 6 0 1.133109 -0.003261 3.560932 17 1 0 -0.937093 0.000059 -0.509542 18 1 0 -0.909806 -0.008416 1.924703 19 1 0 3.206777 -0.020446 2.017929 20 1 0 3.338168 -0.022479 -0.422213 21 1 0 2.182252 -0.559086 -2.468791 22 1 0 -1.168713 -3.207568 -2.731173 23 1 0 -1.033927 -2.374874 -1.200116 24 1 0 0.378552 -3.134436 -1.916289 25 1 0 -0.110429 -2.258297 -5.255012 26 1 0 1.526696 -2.108455 -4.656591 27 1 0 0.761415 -0.759296 -5.480640 28 1 0 -2.414712 -0.586960 -3.928144 29 1 0 -1.489554 0.895929 -3.999619 30 1 0 -2.144107 0.340638 -2.471330 31 1 0 1.996152 2.821309 -5.057908 32 1 0 0.706485 1.643783 -5.156829 33 1 0 2.384233 1.118307 -5.175519 34 1 0 3.751549 3.143315 -2.733233 35 1 0 4.177684 1.460679 -2.525056 36 1 0 3.488228 2.378635 -1.185387 37 1 0 0.703055 4.007504 -2.509276 38 1 0 0.513834 3.043142 -1.061451 39 1 0 -0.546484 2.783429 -2.439644 40 1 0 1.657323 -0.877325 3.915995 41 1 0 0.110681 -0.032344 3.900377 42 1 0 1.609197 0.896498 3.919724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364034 0.000000 3 N 2.362433 1.343392 0.000000 4 C 2.720617 2.325348 1.348370 0.000000 5 C 2.382911 2.718736 2.362126 1.360340 0.000000 6 C 1.402422 2.405027 2.784284 2.406959 1.407680 7 C 2.549056 3.794263 4.281329 3.778381 2.528058 8 Si 3.292695 4.609295 5.443234 5.255495 4.171986 9 C 3.379017 4.371721 5.199029 5.221120 4.450153 10 C 5.068170 6.371342 7.048610 6.621953 5.391774 11 C 3.787932 5.047317 6.148711 6.256640 5.327445 12 Si 3.771934 4.887071 5.263589 4.667180 3.475869 13 C 5.348732 6.586706 7.062915 6.446281 5.172426 14 C 4.672894 5.464201 5.373243 4.432942 3.372851 15 C 3.725402 4.647492 5.219699 5.016719 4.186525 16 C 3.736869 2.471905 1.494697 2.456270 3.722770 17 H 1.066666 2.094858 3.312243 3.786394 3.366891 18 H 2.128920 1.068723 2.059920 3.274836 3.786492 19 H 3.788914 3.272830 2.062220 1.069514 2.130053 20 H 3.364838 3.786099 3.316948 2.096575 1.068136 21 H 3.342115 4.445824 4.685611 3.923814 2.591438 22 H 4.371920 5.331519 6.217591 6.295611 5.535929 23 H 2.854700 3.644708 4.588914 4.870858 4.344752 24 H 3.693258 4.552857 5.125759 4.966352 4.208689 25 H 5.720773 6.994559 7.763891 7.447861 6.284345 26 H 5.334812 6.559291 7.056076 6.473164 5.230823 27 H 5.585132 6.928625 7.594733 7.108924 5.816699 28 H 4.648190 5.846580 6.996492 7.164546 6.261926 29 H 4.361011 5.638283 6.673829 6.682772 5.676997 30 H 3.289483 4.407181 5.614777 5.931272 5.194482 31 H 6.125916 7.292856 7.709607 7.069077 5.852211 32 H 5.458391 6.761863 7.420778 6.964388 5.715569 33 H 5.806993 7.049888 7.431657 6.684024 5.348050 34 H 5.605810 6.382957 6.301488 5.398279 4.419579 35 H 5.095344 5.891659 5.692963 4.592534 3.465919 36 H 4.385291 4.932057 4.660575 3.713325 2.902356 37 H 4.780255 5.617552 6.098474 5.841037 5.045935 38 H 3.263651 3.925266 4.409322 4.323890 3.742265 39 H 3.741388 4.744901 5.559926 5.555635 4.748815 40 H 4.341824 3.166848 2.110298 2.733202 4.025894 41 H 3.902081 2.538963 2.105994 3.330102 4.467190 42 H 4.330988 3.150361 2.110498 2.758323 4.043224 6 7 8 9 10 6 C 0.000000 7 C 1.497757 0.000000 8 Si 2.938826 1.931894 0.000000 9 C 3.417708 3.110465 1.887661 0.000000 10 C 4.408982 3.076918 1.880178 3.034887 0.000000 11 C 3.934754 3.170132 1.884453 3.089821 3.090916 12 Si 2.811559 1.954871 3.339457 4.929438 4.017663 13 C 4.431287 3.153419 3.726330 5.560187 3.572915 14 C 3.490172 3.117602 4.878991 6.207920 5.369123 15 C 3.389651 3.125965 4.177842 5.658784 5.282182 16 C 4.278880 5.775788 6.882130 6.463423 8.506843 17 H 2.152177 2.783778 2.927811 3.065872 4.801470 18 H 3.384234 4.674430 5.215540 4.815568 7.047949 19 H 3.389755 4.655846 6.207676 6.135354 7.450036 20 H 2.153982 2.740273 4.499412 4.929461 5.382199 21 H 2.087917 1.095694 2.433643 3.381967 2.985909 22 H 4.484785 4.044797 2.468924 1.088521 3.158560 23 H 3.314453 3.444250 2.536721 1.085711 4.014202 24 H 3.475197 3.253356 2.496159 1.088434 3.271838 25 H 5.245587 4.019960 2.462770 3.158434 1.088598 26 H 4.489554 3.226122 2.495404 3.277699 1.088411 27 H 4.847177 3.387842 2.519950 4.009078 1.084191 28 H 4.876583 4.098692 2.470000 3.270517 3.273990 29 H 4.335854 3.407338 2.505459 4.046210 3.319157 30 H 3.794071 3.436932 2.525447 3.343698 4.057557 31 H 5.225814 4.085267 4.780633 6.622802 4.620157 32 H 4.753070 3.425948 3.438591 5.321927 3.238312 33 H 4.740345 3.364542 3.867684 5.587932 3.257065 34 H 4.505386 4.056014 5.689351 7.154247 6.035230 35 H 3.765387 3.282036 4.990668 6.198971 5.212012 36 H 3.315305 3.427376 5.316217 6.435295 6.078068 37 H 4.399518 4.075303 5.122544 6.694735 6.024681 38 H 3.119251 3.355785 4.595192 5.802564 5.927845 39 H 3.696662 3.343463 3.880814 5.355824 5.073094 40 H 4.741176 6.201737 7.268342 6.651784 8.791287 41 H 4.745835 6.221628 7.103307 6.578328 8.831081 42 H 4.736220 6.210475 7.505531 7.294770 9.102598 11 12 13 14 15 11 C 0.000000 12 Si 3.853879 0.000000 13 C 4.052347 1.877594 0.000000 14 C 5.685734 1.884724 3.056469 0.000000 15 C 3.894497 1.881357 3.089892 3.068959 0.000000 16 C 7.503524 6.684552 8.513082 6.641048 6.486956 17 H 2.980357 3.956518 5.299843 5.207531 3.704057 18 H 5.376382 5.735592 7.380378 6.430984 5.253302 19 H 7.291497 5.406875 7.163141 4.830836 5.828434 20 H 5.830608 3.437101 4.973546 2.896020 4.510090 21 H 4.009508 2.411836 3.327725 3.052752 3.965372 22 H 3.325511 5.753433 6.126966 7.131713 6.454322 23 H 3.305991 5.241525 6.129595 6.495898 5.668897 24 H 4.038298 5.171153 5.855452 6.172571 6.145840 25 H 3.324924 5.030897 4.495548 6.449072 6.141112 26 H 4.042224 4.282423 3.940736 5.301008 5.792758 27 H 3.298430 3.767212 2.848397 5.138143 5.036548 28 H 1.088443 4.869731 4.829776 6.701516 4.943578 29 H 1.087131 3.506930 3.393344 5.391427 3.427410 30 H 1.087962 4.128004 4.693557 5.893645 3.752000 31 H 4.913965 2.454159 1.088675 3.207616 3.288007 32 H 3.382810 2.511325 1.085758 4.024530 3.310905 33 H 4.569533 2.501991 1.086905 3.290245 4.045928 34 H 6.302121 2.463373 3.160008 1.088606 3.329762 35 H 6.093749 2.511574 3.347615 1.088381 4.028629 36 H 6.096816 2.516251 4.016534 1.086510 3.223539 37 H 4.735319 2.474239 3.266924 3.281067 1.088273 38 H 4.409751 2.502721 4.043176 3.267832 1.087848 39 H 3.143274 2.505390 3.343191 4.030488 1.086805 40 H 8.085722 7.273877 9.063457 7.131622 7.297189 41 H 7.512871 7.175015 8.972717 7.352618 6.778652 42 H 8.069101 6.834421 8.704283 6.576990 6.523171 16 17 18 19 20 16 C 0.000000 17 H 4.566674 0.000000 18 H 2.617399 2.434413 0.000000 19 H 2.584812 4.853884 4.117656 0.000000 20 H 4.552812 4.276213 4.853195 2.443677 0.000000 21 H 6.145503 3.725804 5.400635 4.633621 2.410928 22 H 7.426746 3.908729 5.654979 7.201154 5.982313 23 H 5.743533 2.475192 3.921738 5.820886 5.025347 24 H 6.354020 3.678984 5.117137 5.759675 4.547073 25 H 9.184359 5.320059 7.566325 8.301054 6.344104 26 H 8.492022 5.264419 7.325308 7.192473 5.055956 27 H 9.080737 5.307859 7.628625 7.921757 5.724530 28 H 8.307467 3.770251 6.070855 8.202308 6.760608 29 H 8.052878 3.645331 6.020926 7.688053 6.078504 30 H 6.873616 2.328409 4.579350 6.993982 5.863964 31 H 9.110843 6.103362 8.075197 7.720664 5.601590 32 H 8.882237 5.196197 7.449179 7.778064 5.667343 33 H 8.896561 5.835497 7.907803 7.329326 4.980492 34 H 7.508241 6.066978 7.304657 5.734082 3.941313 35 H 6.960733 5.688291 6.916730 4.875972 2.706749 36 H 5.809265 5.069306 5.891806 4.011987 2.523946 37 H 7.288251 4.769553 6.195894 6.556568 5.247896 38 H 5.570503 3.416160 4.500652 5.110782 4.217051 39 H 6.825950 3.409548 5.193643 6.466733 5.199391 40 H 1.079285 5.204438 3.363094 2.595709 4.730333 41 H 1.077696 4.532799 2.223793 3.623474 5.394586 42 H 1.079332 5.187060 3.338316 2.647617 4.763011 21 22 23 24 25 21 H 0.000000 22 H 4.279284 0.000000 23 H 3.905180 1.748051 0.000000 24 H 3.192338 1.750261 1.756399 0.000000 25 H 3.988324 2.896695 4.160363 3.486229 0.000000 26 H 2.759849 3.490059 4.309871 3.143267 1.749496 27 H 3.336180 4.156802 4.914900 4.300288 1.748721 28 H 4.823129 3.138923 3.541940 4.282467 3.140647 29 H 4.235878 4.307038 4.329315 4.906519 3.664305 30 H 4.418924 3.688993 3.197262 4.329898 4.317312 31 H 4.262069 7.195654 7.145927 6.925121 5.502629 32 H 3.775721 5.738970 5.902052 5.782735 3.987883 33 H 3.190739 6.108310 6.299997 5.721115 4.198941 34 H 4.029937 8.033847 7.463353 7.173191 7.102932 35 H 2.839782 7.100632 6.605136 5.993253 6.298520 36 H 3.461633 7.435201 6.560942 6.371677 7.142361 37 H 4.800354 7.457212 6.742830 7.173858 6.889200 38 H 4.211920 6.685081 5.636461 6.237910 6.788292 39 H 4.315003 6.030274 5.327487 6.012547 5.790979 40 H 6.414228 7.589556 5.971606 6.383208 9.441366 41 H 6.718271 7.462999 5.728229 6.597601 9.424696 42 H 6.577252 8.294249 6.625763 7.198747 9.853203 26 27 28 29 30 26 H 0.000000 27 H 1.756400 0.000000 28 H 4.287223 3.539454 0.000000 29 H 4.307632 3.162286 1.749281 0.000000 30 H 4.924247 4.325258 1.748133 1.752842 0.000000 31 H 4.968301 3.811038 5.687565 4.120342 5.475935 32 H 3.873277 2.425419 4.028368 2.592491 4.127465 33 H 3.378853 2.500406 5.243449 4.054432 5.331348 34 H 6.019166 5.632008 7.305172 5.841544 6.533173 35 H 4.930507 5.033355 7.044230 5.883101 6.420469 36 H 6.002570 5.977568 7.152774 5.907338 6.126196 37 H 6.534087 5.617365 5.730860 4.087855 4.642594 38 H 6.363165 5.835158 5.474664 4.154146 4.044248 39 H 5.757035 4.848624 4.131033 2.624036 2.919012 40 H 8.661523 9.439986 8.842867 8.700817 7.532080 41 H 8.918354 9.431617 8.244450 8.113716 6.769183 42 H 9.087889 9.582653 8.943239 8.504014 7.432485 31 32 33 34 35 31 H 0.000000 32 H 1.749170 0.000000 33 H 1.750616 1.758213 0.000000 34 H 2.930737 4.170711 3.454702 0.000000 35 H 3.609119 4.359930 3.218484 1.748197 0.000000 36 H 4.173568 4.904126 4.327630 1.746396 1.764287 37 H 3.094299 3.549187 4.275824 3.176523 4.308088 38 H 4.268273 4.332141 4.912122 3.645228 4.250897 39 H 3.649896 3.201846 4.341284 4.323054 4.906600 40 H 9.712139 9.464471 9.336304 8.047581 7.301069 41 H 9.589015 9.230242 9.426819 8.206431 7.749569 42 H 9.189805 9.151893 9.130899 7.341641 6.960647 36 37 38 39 40 36 H 0.000000 37 H 3.487561 0.000000 38 H 3.050237 1.749856 0.000000 39 H 4.244516 1.750587 1.758164 0.000000 40 H 6.322783 8.127501 6.438369 7.658461 0.000000 41 H 6.563965 7.599666 5.851571 6.968236 1.762480 42 H 5.638231 7.199409 5.533534 6.974885 1.774479 41 42 41 H 0.000000 42 H 1.763142 0.000000 Interatomic angles: C1-C2-N3=121.5167 C2-N3-C4=119.509 N3-C4-C5=121.3944 C2-C1-C6=120.7608 C1-C6-C7=122.9937 C6-C7-Si8=117.378 C7-Si8-C9=109.0413 C7-Si8-C10=107.6293 C9-Si8-C10=107.3114 C7-Si8-C11=112.3297 C9-Si8-C11=109.9939 C10-Si8-C11=110.3782 C6-C7-Si12=108.3142 Si8-C7-Si12=118.4496 C7-Si12-C13=110.7196 C7-Si12-C14=108.5622 C13-Si12-C14=108.66 C7-Si12-C15=109.1309 C13-Si12-C15=110.5728 C14-Si12-C15=109.1539 C2-N3-C16=121.0522 C4-N3-C16=119.4376 C2-C1-H17=118.535 C6-C1-H17=120.6965 C1-C2-H18=121.6424 N3-C2-H18=116.8388 N3-C4-H19=116.5858 C5-C4-H19=122.018 C4-C5-H20=118.8942 C6-C7-H21=106.1978 Si8-C7-H21=103.5217 Si12-C7-H21=100.6934 Si8-C9-H22=109.1403 Si8-C9-H23=114.3945 H22-C9-H23=107.0247 Si8-C9-H24=111.1533 H22-C9-H24=107.0266 H23-C9-H24=107.7742 Si8-C10-H25=109.1836 Si8-C10-H26=111.61 H25-C10-H26=106.9551 Si8-C10-H27=113.7136 H25-C10-H27=107.1871 H26-C10-H27=107.8858 Si8-C11-H28=109.4359 Si8-C11-H29=112.1423 H28-C11-H29=107.0381 Si8-C11-H30=113.6222 H28-C11-H30=106.8775 H29-C11-H30=107.3887 Si12-C13-H31=108.7236 Si12-C13-H32=113.144 H31-C13-H32=107.1096 Si12-C13-H33=112.3679 H31-C13-H33=107.156 H32-C13-H33=108.0442 Si12-C14-H34=108.9263 Si12-C14-H35=112.5189 H34-C14-H35=106.8419 Si12-C14-H36=112.9784 H34-C14-H36=106.8155 H35-C14-H36=108.428 Si12-C15-H37=109.9626 Si12-C15-H38=112.1107 H37-C15-H38=107.0501 Si12-C15-H39=112.3698 H37-C15-H39=107.1893 H38-C15-H39=107.8954 N3-C16-H40=109.0745 N3-C16-H41=108.8269 H40-C16-H41=109.5921 N3-C16-H42=109.0876 H40-C16-H42=110.58 H41-C16-H42=109.6496 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.436960 -0.805088 0.718202 2 6 0 2.792468 -0.845810 0.864923 3 7 0 3.608921 -0.172240 0.037633 4 6 0 3.082207 0.558454 -0.965742 5 6 0 1.737371 0.636972 -1.154892 6 6 0 0.848063 -0.036283 -0.296159 7 6 0 -0.630880 0.013356 -0.527542 8 14 0 -1.644855 -1.584720 -0.139956 9 6 0 -0.635116 -3.094539 -0.653903 10 6 0 -3.189211 -1.553180 -1.211890 11 6 0 -2.112558 -1.711824 1.681104 12 14 0 -1.299752 1.725147 0.138717 13 6 0 -3.168922 1.813405 -0.015471 14 6 0 -0.543474 3.108034 -0.894651 15 6 0 -0.773662 1.936630 1.932598 16 6 0 5.093105 -0.226800 0.205978 17 1 0 0.833564 -1.358141 1.402178 18 1 0 3.255774 -1.420998 1.637370 19 1 0 3.775189 1.063211 -1.605160 20 1 0 1.363989 1.214128 -1.972444 21 1 0 -0.767117 0.147846 -1.606383 22 1 0 -1.264413 -3.980910 -0.597255 23 1 0 0.236310 -3.283258 -0.034411 24 1 0 -0.297453 -3.008774 -1.685075 25 1 0 -3.702475 -2.509509 -1.127984 26 1 0 -2.944519 -1.415463 -2.263460 27 1 0 -3.898920 -0.782999 -0.931525 28 1 0 -2.692200 -2.618618 1.843733 29 1 0 -2.729263 -0.877179 2.004984 30 1 0 -1.255150 -1.760974 2.349009 31 1 0 -3.500278 2.798178 0.309549 32 1 0 -3.683025 1.083392 0.602305 33 1 0 -3.505956 1.683922 -1.040657 34 1 0 -1.021789 4.049208 -0.629191 35 1 0 -0.700624 2.964487 -1.962017 36 1 0 0.521002 3.235727 -0.718326 37 1 0 -1.150937 2.880369 2.321645 38 1 0 0.308457 1.956155 2.042374 39 1 0 -1.160088 1.147902 2.572698 40 1 0 5.536677 -0.613974 -0.698564 41 1 0 5.325768 -0.880106 1.030895 42 1 0 5.461434 0.766122 0.414293 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5580310 0.3066502 0.2393715 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1425.4543747069 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.67601690 A.U. after 8 cycles Convg = 0.9972D-08 -V/T = 2.0050 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000298120 0.008842771 -0.000242727 2 6 0.000000110 0.000000506 0.000000252 3 7 -0.000000672 -0.000000646 -0.000000097 4 6 0.000000125 0.000000169 0.000000054 5 6 -0.000000663 0.000000387 -0.000000440 6 6 -0.001790151 -0.012833526 0.000264513 7 6 0.007552253 0.002729194 0.000227926 8 14 -0.000000635 0.000001268 -0.000000192 9 6 -0.000000105 -0.000000167 0.000000333 10 6 0.000000276 -0.000000135 0.000000351 11 6 -0.000000112 -0.000000048 -0.000000659 12 14 -0.005462480 0.001263925 -0.000249436 13 6 -0.000000461 -0.000000258 -0.000000039 14 6 0.000000112 -0.000000417 0.000000109 15 6 -0.000000165 0.000000246 -0.000000314 16 6 0.000000398 0.000000154 -0.000000008 17 1 0.000000786 0.000000610 0.000001075 18 1 0.000000038 0.000000067 -0.000000064 19 1 0.000000026 -0.000000168 0.000000072 20 1 -0.000000033 -0.000000137 -0.000000065 21 1 -0.000001531 -0.000002662 -0.000000088 22 1 0.000000138 0.000000037 0.000000015 23 1 -0.000000293 -0.000000972 -0.000000786 24 1 0.000000055 -0.000000093 0.000000043 25 1 0.000000013 -0.000000005 -0.000000033 26 1 0.000000009 0.000000092 0.000000014 27 1 0.000000119 0.000000281 -0.000000169 28 1 0.000000229 -0.000000100 -0.000000251 29 1 -0.000000184 -0.000000494 0.000000222 30 1 -0.000000185 -0.000000300 -0.000000013 31 1 -0.000000287 0.000000080 0.000000016 32 1 0.000000185 -0.000000382 -0.000000148 33 1 0.000000285 0.000000029 -0.000000002 34 1 -0.000000004 -0.000000154 -0.000000433 35 1 0.000000019 -0.000000106 0.000000350 36 1 -0.000000055 0.000000441 -0.000000111 37 1 0.000000221 0.000000131 0.000000351 38 1 -0.000000141 -0.000000269 0.000000102 39 1 0.000000853 0.000000669 0.000000271 40 1 0.000000065 -0.000000011 0.000000045 41 1 0.000000096 -0.000000125 -0.000000050 42 1 -0.000000137 0.000000122 0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.012833526 RMS 0.001648356 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000000( 1) 3 N 2 -0.000001( 2) 1 -0.000004( 42) 4 C 3 0.000000( 3) 2 -0.000003( 43) 1 0.000001( 82) 0 5 C 4 0.000000( 4) 3 -0.000002( 44) 2 0.000001( 83) 0 6 C 1 0.000000( 5) 2 -0.000004( 45) 3 -0.000001( 84) 0 7 C 6 0.000001( 6) 1 0.000006( 46) 2 -0.000001( 85) 0 8 Si 7 0.000001( 7) 6 0.000010( 47) 1 -0.000006( 86) 0 9 C 8 0.000001( 8) 7 0.000004( 48) 6 -0.000003( 87) 0 10 C 8 0.000000( 9) 7 -0.000002( 49) 6 0.000000( 88) 0 11 C 8 0.000000( 10) 7 0.000005( 50) 6 0.000000( 89) 0 12 Si 7 0.000001( 11) 6 0.000000( 51) 1 -0.019677( 90) 0 13 C 12 0.000000( 12) 7 -0.000002( 52) 6 -0.000001( 91) 0 14 C 12 0.000000( 13) 7 0.000000( 53) 6 0.000000( 92) 0 15 C 12 0.000000( 14) 7 0.000003( 54) 6 0.000003( 93) 0 16 C 3 0.000000( 15) 2 0.000001( 55) 1 0.000000( 94) 0 17 H 1 -0.000001( 16) 2 -0.000001( 56) 3 0.000001( 95) 0 18 H 2 0.000000( 17) 1 0.000000( 57) 6 0.000000( 96) 0 19 H 4 0.000000( 18) 3 0.000000( 58) 2 0.000000( 97) 0 20 H 5 0.000000( 19) 4 0.000000( 59) 3 0.000000( 98) 0 21 H 7 0.000000( 20) 6 0.000000( 60) 1 0.000006( 99) 0 22 H 9 0.000000( 21) 8 0.000000( 61) 7 0.000000( 100) 0 23 H 9 -0.000001( 22) 8 0.000002( 62) 7 0.000001( 101) 0 24 H 9 0.000000( 23) 8 0.000000( 63) 7 0.000000( 102) 0 25 H 10 0.000000( 24) 8 0.000000( 64) 7 0.000000( 103) 0 26 H 10 0.000000( 25) 8 0.000000( 65) 7 0.000000( 104) 0 27 H 10 0.000000( 26) 8 0.000000( 66) 7 0.000000( 105) 0 28 H 11 0.000000( 27) 8 0.000000( 67) 7 -0.000001( 106) 0 29 H 11 -0.000001( 28) 8 0.000000( 68) 7 0.000000( 107) 0 30 H 11 0.000000( 29) 8 0.000000( 69) 7 -0.000001( 108) 0 31 H 13 0.000000( 30) 12 0.000000( 70) 7 -0.000001( 109) 0 32 H 13 0.000000( 31) 12 0.000000( 71) 7 -0.000001( 110) 0 33 H 13 0.000000( 32) 12 0.000000( 72) 7 0.000000( 111) 0 34 H 14 0.000000( 33) 12 0.000000( 73) 7 -0.000001( 112) 0 35 H 14 0.000000( 34) 12 0.000000( 74) 7 -0.000001( 113) 0 36 H 14 0.000000( 35) 12 0.000000( 75) 7 -0.000001( 114) 0 37 H 15 0.000000( 36) 12 0.000000( 76) 7 -0.000001( 115) 0 38 H 15 0.000000( 37) 12 0.000000( 77) 7 -0.000001( 116) 0 39 H 15 -0.000001( 38) 12 0.000001( 78) 7 0.000000( 117) 0 40 H 16 0.000000( 39) 3 0.000000( 79) 2 0.000000( 118) 0 41 H 16 0.000000( 40) 3 0.000000( 80) 2 0.000000( 119) 0 42 H 16 0.000000( 41) 3 0.000000( 81) 2 0.000000( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.019676955 RMS 0.001796253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 14 out of a maximum of 130 on scan point 3 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 3 5 4 7 6 8 9 11 10 13 14 Trust test= 1.22D-01 RLast= 3.22D-03 DXMaxT set to 5.00D-02 Eigenvalues --- 0.00037 0.00241 0.00284 0.00364 0.00475 Eigenvalues --- 0.00511 0.00632 0.01184 0.02793 0.03603 Eigenvalues --- 0.04093 0.07210 0.07614 0.07732 0.07827 Eigenvalues --- 0.07868 0.07919 0.07963 0.08059 0.08146 Eigenvalues --- 0.08171 0.08372 0.08626 0.08764 0.09060 Eigenvalues --- 0.10240 0.10592 0.12042 0.12151 0.15670 Eigenvalues --- 0.16712 0.17209 0.17776 0.18318 0.18322 Eigenvalues --- 0.18613 0.19017 0.19489 0.19741 0.20073 Eigenvalues --- 0.20288 0.20469 0.20655 0.21759 0.22048 Eigenvalues --- 0.22926 0.23062 0.24243 0.25748 0.28194 Eigenvalues --- 0.29649 0.29914 0.30174 0.30260 0.31021 Eigenvalues --- 0.31062 0.31342 0.31652 0.31891 0.32267 Eigenvalues --- 0.32436 0.32575 0.32756 0.33182 0.33421 Eigenvalues --- 0.33663 0.33737 0.34126 0.34355 0.34808 Eigenvalues --- 0.35039 0.35146 0.35296 0.36398 0.37285 Eigenvalues --- 0.37635 0.38253 0.38301 0.38342 0.38394 Eigenvalues --- 0.38410 0.38466 0.38506 0.38514 0.38557 Eigenvalues --- 0.38595 0.38747 0.38819 0.39025 0.39160 Eigenvalues --- 0.39291 0.39325 0.39485 0.39696 0.40145 Eigenvalues --- 0.40629 0.40864 0.41112 0.41242 0.41317 Eigenvalues --- 0.41620 0.43179 0.43591 0.44572 0.46311 Eigenvalues --- 0.47293 0.47765 0.49087 0.51730 0.52258 Eigenvalues --- 0.56127 0.57190 0.61253 0.63166 0.69892 Eigenvalues --- 0.79692 2.02023 3.42810 24.157091000.00000 RFO step: Lambda= 0.00000000D+00. Skip linear search -- no minimum in search direction. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57765 0.00000 0.00000 0.00000 0.00000 2.57765 r2 2.53864 0.00000 0.00000 0.00000 0.00000 2.53864 r3 2.54805 0.00000 0.00000 0.00000 0.00000 2.54805 r4 2.57067 0.00000 0.00000 0.00000 0.00000 2.57067 r5 2.65019 0.00000 0.00000 0.00000 0.00000 2.65019 r6 2.83035 0.00000 0.00000 0.00000 0.00000 2.83035 r7 3.65075 0.00000 0.00000 0.00000 0.00000 3.65075 r8 3.56716 0.00000 0.00000 0.00000 0.00000 3.56717 r9 3.55302 0.00000 0.00000 0.00000 0.00000 3.55302 r10 3.56110 0.00000 0.00000 0.00000 0.00000 3.56110 r11 3.69417 0.00000 0.00000 0.00000 0.00000 3.69417 r12 3.54814 0.00000 0.00000 0.00000 0.00000 3.54814 r13 3.56161 0.00000 0.00000 0.00000 0.00000 3.56161 r14 3.55525 0.00000 0.00000 0.00000 0.00000 3.55525 r15 2.82457 0.00000 0.00000 0.00000 0.00000 2.82457 r16 2.01571 0.00000 0.00000 0.00000 0.00000 2.01571 r17 2.01959 0.00000 0.00000 0.00000 0.00000 2.01959 r18 2.02109 0.00000 0.00000 0.00000 0.00000 2.02109 r19 2.01848 0.00000 0.00000 0.00000 0.00000 2.01848 r20 2.07056 0.00000 0.00000 0.00000 0.00000 2.07056 r21 2.05701 0.00000 0.00000 0.00000 0.00000 2.05701 r22 2.05170 0.00000 0.00000 0.00000 0.00000 2.05170 r23 2.05684 0.00000 0.00000 0.00000 0.00000 2.05684 r24 2.05715 0.00000 0.00000 0.00000 0.00000 2.05715 r25 2.05680 0.00000 0.00000 0.00000 0.00000 2.05680 r26 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 r27 2.05686 0.00000 0.00000 0.00000 0.00000 2.05686 r28 2.05438 0.00000 0.00000 0.00000 0.00000 2.05438 r29 2.05595 0.00000 0.00000 0.00000 0.00000 2.05595 r30 2.05730 0.00000 0.00000 0.00000 0.00000 2.05730 r31 2.05178 0.00000 0.00000 0.00000 0.00000 2.05178 r32 2.05395 0.00000 0.00000 0.00000 0.00000 2.05395 r33 2.05717 0.00000 0.00000 0.00000 0.00000 2.05717 r34 2.05674 0.00000 0.00000 0.00000 0.00000 2.05674 r35 2.05321 0.00000 0.00000 0.00000 0.00000 2.05321 r36 2.05654 0.00000 0.00000 0.00000 0.00000 2.05654 r37 2.05573 0.00000 0.00000 0.00000 0.00000 2.05574 r38 2.05376 0.00000 0.00000 0.00000 0.00000 2.05376 r39 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 r40 2.03655 0.00000 0.00000 0.00000 0.00000 2.03655 r41 2.03964 0.00000 0.00000 0.00000 0.00000 2.03964 a1 2.12087 0.00000 0.00000 0.00000 0.00000 2.12087 a2 2.08583 0.00000 0.00000 0.00000 0.00000 2.08583 a3 2.11873 0.00000 0.00000 0.00000 0.00000 2.11873 a4 2.10767 0.00000 0.00000 0.00000 0.00000 2.10767 a5 2.14664 0.00001 0.00000 0.00001 0.00001 2.14666 a6 2.04863 0.00001 0.00000 0.00002 0.00002 2.04865 a7 1.90313 0.00000 0.00000 0.00001 0.00001 1.90314 a8 1.87849 0.00000 0.00000 -0.00002 -0.00002 1.87847 a9 1.96052 0.00001 0.00000 0.00000 0.00000 1.96053 a10 1.89044 0.00000 0.00000 -0.00001 -0.00001 1.89043 a11 1.93242 0.00000 0.00000 0.00000 0.00000 1.93242 a12 1.89477 0.00000 0.00000 0.00000 0.00000 1.89476 a13 1.90469 0.00000 0.00000 0.00000 0.00000 1.90469 a14 2.11276 0.00000 0.00000 0.00000 0.00000 2.11276 a15 2.06883 0.00000 0.00000 0.00000 0.00000 2.06882 a16 2.12306 0.00000 0.00000 0.00000 0.00000 2.12306 a17 2.03481 0.00000 0.00000 0.00000 0.00000 2.03481 a18 2.07510 0.00000 0.00000 0.00000 0.00000 2.07509 a19 1.85350 0.00000 0.00000 -0.00001 -0.00001 1.85350 a20 1.90486 0.00000 0.00000 -0.00001 -0.00001 1.90485 a21 1.99656 0.00000 0.00000 0.00001 0.00001 1.99657 a22 1.93999 0.00000 0.00000 0.00000 0.00000 1.93999 a23 1.90561 0.00000 0.00000 0.00000 0.00000 1.90562 a24 1.94796 0.00000 0.00000 0.00000 0.00000 1.94796 a25 1.98468 0.00000 0.00000 0.00000 0.00000 1.98468 a26 1.91002 0.00000 0.00000 0.00000 0.00000 1.91002 a27 1.95725 0.00000 0.00000 0.00000 0.00000 1.95726 a28 1.98308 0.00000 0.00000 -0.00001 -0.00001 1.98307 a29 1.89759 0.00000 0.00000 0.00000 0.00000 1.89758 a30 1.97473 0.00000 0.00000 0.00001 0.00001 1.97474 a31 1.96119 0.00000 0.00000 -0.00001 -0.00001 1.96118 a32 1.90112 0.00000 0.00000 0.00000 0.00000 1.90112 a33 1.96383 0.00000 0.00000 0.00001 0.00001 1.96383 a34 1.97184 0.00000 0.00000 0.00000 0.00000 1.97184 a35 1.91921 0.00000 0.00000 0.00000 0.00000 1.91921 a36 1.95670 0.00000 0.00000 0.00000 0.00000 1.95670 a37 1.96122 0.00000 0.00000 0.00000 0.00000 1.96123 a38 1.90371 0.00000 0.00000 0.00000 0.00000 1.90371 a39 1.89939 0.00000 0.00000 0.00000 0.00000 1.89939 a40 1.90394 0.00000 0.00000 0.00000 0.00000 1.90394 d1 -0.00449 0.00000 0.00000 0.00001 0.00001 -0.00448 d2 0.00794 0.00000 0.00000 0.00000 0.00000 0.00794 d3 -0.01738 0.00000 0.00000 0.00000 0.00000 -0.01738 d4 3.10968 0.00000 0.00000 -0.00001 -0.00001 3.10968 d6 5.62231 0.00000 0.00000 -0.00001 -0.00001 5.62230 d7 3.59594 0.00000 0.00000 0.00000 0.00000 3.59594 d8 1.47182 0.00000 0.00000 0.00000 0.00000 1.47182 d10 3.20643 0.00000 0.00000 0.00001 0.00001 3.20645 d11 1.12599 0.00000 0.00000 0.00001 0.00001 1.12600 d12 5.33450 0.00000 0.00000 0.00002 0.00002 5.33451 d13 3.14414 0.00000 0.00000 -0.00004 -0.00004 3.14409 d14 3.14166 0.00000 0.00000 0.00000 0.00000 3.14165 d15 3.13346 0.00000 0.00000 0.00000 0.00000 3.13346 d16 3.15772 0.00000 0.00000 0.00000 0.00000 3.15772 d17 3.15940 0.00000 0.00000 0.00000 0.00000 3.15941 d18 3.70775 0.00001 0.00000 0.00002 0.00002 3.70777 d19 3.30936 0.00000 0.00000 0.00009 0.00009 3.30946 d20 1.21763 0.00000 0.00000 0.00010 0.00010 1.21773 d21 5.36565 0.00000 0.00000 0.00009 0.00009 5.36574 d22 2.99237 0.00000 0.00000 0.00003 0.00003 2.99239 d23 0.93236 0.00000 0.00000 0.00003 0.00003 0.93239 d24 5.08047 0.00000 0.00000 0.00003 0.00003 5.08050 d25 3.12779 0.00000 0.00000 -0.00008 -0.00008 3.12771 d26 1.05744 0.00000 0.00000 -0.00009 -0.00009 1.05735 d27 5.21108 0.00000 0.00000 -0.00009 -0.00009 5.21100 d28 3.19820 0.00000 0.00000 -0.00007 -0.00007 3.19812 d29 1.12366 0.00000 0.00000 -0.00007 -0.00007 1.12358 d30 5.26541 0.00000 0.00000 -0.00007 -0.00007 5.26533 d31 2.99614 0.00000 0.00000 -0.00010 -0.00010 2.99604 d32 0.93182 0.00000 0.00000 -0.00010 -0.00010 0.93172 d33 5.06483 0.00000 0.00000 -0.00010 -0.00010 5.06473 d34 3.15498 0.00000 0.00000 -0.00006 -0.00006 3.15493 d35 1.07864 0.00000 0.00000 -0.00005 -0.00005 1.07858 d36 5.23729 0.00000 0.00000 -0.00005 -0.00005 5.23724 d37 2.11251 0.00000 0.00000 0.00053 0.00053 2.11303 d38 6.30964 0.00000 0.00000 0.00054 0.00054 6.31018 d39 4.22225 0.00000 0.00000 0.00053 0.00053 4.22277 d5 5.71709 -0.00001 0.00000 -0.00001 -0.00001 5.71708 d9 1.83260 -0.01968 0.00000 0.00000 0.00000 1.83260 Item Value Threshold Converged? Maximum Force 0.000010 0.002500 YES RMS Force 0.000002 0.001667 YES Maximum Displacement 0.000540 0.010000 YES RMS Displacement 0.000089 0.006667 YES Predicted change in Energy=-8.471320D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! r1 1.364 -DE/DX = 0.0 ! ! r2 1.3434 -DE/DX = 0.0 ! ! r3 1.3484 -DE/DX = 0.0 ! ! r4 1.3603 -DE/DX = 0.0 ! ! r5 1.4024 -DE/DX = 0.0 ! ! r6 1.4978 -DE/DX = 0.0 ! ! r7 1.9319 -DE/DX = 0.0 ! ! r8 1.8877 -DE/DX = 0.0 ! ! r9 1.8802 -DE/DX = 0.0 ! ! r10 1.8845 -DE/DX = 0.0 ! ! r11 1.9549 -DE/DX = 0.0 ! ! r12 1.8776 -DE/DX = 0.0 ! ! r13 1.8847 -DE/DX = 0.0 ! ! r14 1.8814 -DE/DX = 0.0 ! ! r15 1.4947 -DE/DX = 0.0 ! ! r16 1.0667 -DE/DX = 0.0 ! ! r17 1.0687 -DE/DX = 0.0 ! ! r18 1.0695 -DE/DX = 0.0 ! ! r19 1.0681 -DE/DX = 0.0 ! ! r20 1.0957 -DE/DX = 0.0 ! ! r21 1.0885 -DE/DX = 0.0 ! ! r22 1.0857 -DE/DX = 0.0 ! ! r23 1.0884 -DE/DX = 0.0 ! ! r24 1.0886 -DE/DX = 0.0 ! ! r25 1.0884 -DE/DX = 0.0 ! ! r26 1.0842 -DE/DX = 0.0 ! ! r27 1.0884 -DE/DX = 0.0 ! ! r28 1.0871 -DE/DX = 0.0 ! ! r29 1.088 -DE/DX = 0.0 ! ! r30 1.0887 -DE/DX = 0.0 ! ! r31 1.0858 -DE/DX = 0.0 ! ! r32 1.0869 -DE/DX = 0.0 ! ! r33 1.0886 -DE/DX = 0.0 ! ! r34 1.0884 -DE/DX = 0.0 ! ! r35 1.0865 -DE/DX = 0.0 ! ! r36 1.0883 -DE/DX = 0.0 ! ! r37 1.0878 -DE/DX = 0.0 ! ! r38 1.0868 -DE/DX = 0.0 ! ! r39 1.0793 -DE/DX = 0.0 ! ! r40 1.0777 -DE/DX = 0.0 ! ! r41 1.0793 -DE/DX = 0.0 ! ! a1 121.5167 -DE/DX = 0.0 ! ! a2 119.509 -DE/DX = 0.0 ! ! a3 121.3944 -DE/DX = 0.0 ! ! a4 120.7608 -DE/DX = 0.0 ! ! a5 122.9937 -DE/DX = 0.0 ! ! a6 117.378 -DE/DX = 0.0 ! ! a7 109.0413 -DE/DX = 0.0 ! ! a8 107.6293 -DE/DX = 0.0 ! ! a9 112.3297 -DE/DX = 0.0 ! ! a10 108.3142 -DE/DX = 0.0 ! ! a11 110.7196 -DE/DX = 0.0 ! ! a12 108.5622 -DE/DX = 0.0 ! ! a13 109.1309 -DE/DX = 0.0 ! ! a14 121.0522 -DE/DX = 0.0 ! ! a15 118.535 -DE/DX = 0.0 ! ! a16 121.6424 -DE/DX = 0.0 ! ! a17 116.5858 -DE/DX = 0.0 ! ! a18 118.8942 -DE/DX = 0.0 ! ! a19 106.1978 -DE/DX = 0.0 ! ! a20 109.1403 -DE/DX = 0.0 ! ! a21 114.3945 -DE/DX = 0.0 ! ! a22 111.1533 -DE/DX = 0.0 ! ! a23 109.1836 -DE/DX = 0.0 ! ! a24 111.61 -DE/DX = 0.0 ! ! a25 113.7136 -DE/DX = 0.0 ! ! a26 109.4359 -DE/DX = 0.0 ! ! a27 112.1423 -DE/DX = 0.0 ! ! a28 113.6222 -DE/DX = 0.0 ! ! a29 108.7236 -DE/DX = 0.0 ! ! a30 113.144 -DE/DX = 0.0 ! ! a31 112.3679 -DE/DX = 0.0 ! ! a32 108.9263 -DE/DX = 0.0 ! ! a33 112.5189 -DE/DX = 0.0 ! ! a34 112.9784 -DE/DX = 0.0 ! ! a35 109.9626 -DE/DX = 0.0 ! ! a36 112.1107 -DE/DX = 0.0 ! ! a37 112.3698 -DE/DX = 0.0 ! ! a38 109.0745 -DE/DX = 0.0 ! ! a39 108.8269 -DE/DX = 0.0 ! ! a40 109.0876 -DE/DX = 0.0 ! ! d1 -0.2573 -DE/DX = 0.0 ! ! d2 0.4551 -DE/DX = 0.0 ! ! d3 -0.996 -DE/DX = 0.0 ! ! d4 178.1717 -DE/DX = 0.0 ! ! d6 322.1346 -DE/DX = 0.0 ! ! d7 206.0321 -DE/DX = 0.0 ! ! d8 84.329 -DE/DX = 0.0 ! ! d10 183.7152 -DE/DX = 0.0 ! ! d11 64.5146 -DE/DX = 0.0 ! ! d12 305.6443 -DE/DX = 0.0 ! ! d13 180.1459 -DE/DX = 0.0 ! ! d14 180.0036 -DE/DX = 0.0 ! ! d15 179.5339 -DE/DX = 0.0 ! ! d16 180.9239 -DE/DX = 0.0 ! ! d17 181.0206 -DE/DX = 0.0 ! ! d18 212.4385 -DE/DX = 0.0 ! ! d19 189.6126 -DE/DX = 0.0 ! ! d20 69.7651 -DE/DX = 0.0 ! ! d21 307.429 -DE/DX = 0.0 ! ! d22 171.4499 -DE/DX = 0.0 ! ! d23 53.4201 -DE/DX = 0.0 ! ! d24 291.0895 -DE/DX = 0.0 ! ! d25 179.2093 -DE/DX = 0.0 ! ! d26 60.5867 -DE/DX = 0.0 ! ! d27 298.573 -DE/DX = 0.0 ! ! d28 183.2431 -DE/DX = 0.0 ! ! d29 64.3808 -DE/DX = 0.0 ! ! d30 301.6857 -DE/DX = 0.0 ! ! d31 171.6662 -DE/DX = 0.0 ! ! d32 53.3892 -DE/DX = 0.0 ! ! d33 290.1935 -DE/DX = 0.0 ! ! d34 180.7671 -DE/DX = 0.0 ! ! d35 61.8014 -DE/DX = 0.0 ! ! d36 300.0747 -DE/DX = 0.0 ! ! d37 121.0377 -DE/DX = 0.0 ! ! d38 361.5159 -DE/DX = 0.0 ! ! d39 241.9168 -DE/DX = 0.0 ! ! d5 327.5652 -DE/DX = 0.0 ! ! d9 105.0 -DE/DX = -0.0197 ! ------------------------------------------------------------------------ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.364034( 1) 3 3 N 2 1.343392( 2) 1 121.517( 42) 4 4 C 3 1.348370( 3) 2 119.509( 43) 1 -0.257( 82) 0 5 5 C 4 1.360340( 4) 3 121.394( 44) 2 0.455( 83) 0 6 6 C 1 1.402422( 5) 2 120.761( 45) 3 -0.996( 84) 0 7 7 C 6 1.497757( 6) 1 122.994( 46) 2 178.172( 85) 0 8 8 Si 7 1.931894( 7) 6 117.378( 47) 1 327.565( 86) 0 9 9 C 8 1.887661( 8) 7 109.041( 48) 6 322.135( 87) 0 10 10 C 8 1.880178( 9) 7 107.629( 49) 6 206.032( 88) 0 11 11 C 8 1.884453( 10) 7 112.330( 50) 6 84.329( 89) 0 12 12 Si 7 1.954871( 11) 6 108.314( 51) 1 120.000( 90) 0 13 13 C 12 1.877594( 12) 7 110.720( 52) 6 183.715( 91) 0 14 14 C 12 1.884724( 13) 7 108.562( 53) 6 64.515( 92) 0 15 15 C 12 1.881357( 14) 7 109.131( 54) 6 305.644( 93) 0 16 16 C 3 1.494697( 15) 2 121.052( 55) 1 180.146( 94) 0 17 17 H 1 1.066666( 16) 2 118.535( 56) 3 180.004( 95) 0 18 18 H 2 1.068723( 17) 1 121.642( 57) 6 179.534( 96) 0 19 19 H 4 1.069514( 18) 3 116.586( 58) 2 180.924( 97) 0 20 20 H 5 1.068136( 19) 4 118.894( 59) 3 181.021( 98) 0 21 21 H 7 1.095694( 20) 6 106.198( 60) 1 212.438( 99) 0 22 22 H 9 1.088521( 21) 8 109.140( 61) 7 189.613(100) 0 23 23 H 9 1.085711( 22) 8 114.394( 62) 7 69.765(101) 0 24 24 H 9 1.088434( 23) 8 111.153( 63) 7 307.429(102) 0 25 25 H 10 1.088598( 24) 8 109.184( 64) 7 171.450(103) 0 26 26 H 10 1.088411( 25) 8 111.610( 65) 7 53.420(104) 0 27 27 H 10 1.084191( 26) 8 113.714( 66) 7 291.089(105) 0 28 28 H 11 1.088443( 27) 8 109.436( 67) 7 179.209(106) 0 29 29 H 11 1.087131( 28) 8 112.142( 68) 7 60.587(107) 0 30 30 H 11 1.087962( 29) 8 113.622( 69) 7 298.573(108) 0 31 31 H 13 1.088675( 30) 12 108.724( 70) 7 183.243(109) 0 32 32 H 13 1.085758( 31) 12 113.144( 71) 7 64.381(110) 0 33 33 H 13 1.086905( 32) 12 112.368( 72) 7 301.686(111) 0 34 34 H 14 1.088606( 33) 12 108.926( 73) 7 171.666(112) 0 35 35 H 14 1.088381( 34) 12 112.519( 74) 7 53.389(113) 0 36 36 H 14 1.086510( 35) 12 112.978( 75) 7 290.193(114) 0 37 37 H 15 1.088273( 36) 12 109.963( 76) 7 180.767(115) 0 38 38 H 15 1.087848( 37) 12 112.111( 77) 7 61.801(116) 0 39 39 H 15 1.086805( 38) 12 112.370( 78) 7 300.075(117) 0 40 40 H 16 1.079285( 39) 3 109.075( 79) 2 121.038(118) 0 41 41 H 16 1.077696( 40) 3 108.827( 80) 2 361.516(119) 0 42 42 H 16 1.079332( 41) 3 109.088( 81) 2 241.917(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.364034 3 7 0 1.145225 0.000000 2.066288 4 6 0 2.324824 -0.005270 1.413125 5 6 0 2.382299 -0.001386 0.054005 6 6 0 1.204933 0.020949 -0.717276 7 6 0 1.264302 -0.018104 -2.213346 8 14 0 -0.115417 -1.010792 -3.131584 9 6 0 -0.521341 -2.563855 -2.138364 10 6 0 0.588842 -1.570672 -4.782531 11 6 0 -1.676548 0.010851 -3.396689 12 14 0 2.161174 1.603812 -2.835062 13 6 0 2.172656 1.678980 -4.711116 14 6 0 3.943102 1.576701 -2.221726 15 6 0 1.284527 3.106358 -2.118579 16 6 0 1.133109 -0.003261 3.560932 17 1 0 -0.937093 0.000059 -0.509542 18 1 0 -0.909806 -0.008416 1.924703 19 1 0 3.206777 -0.020446 2.017929 20 1 0 3.338168 -0.022479 -0.422213 21 1 0 2.182252 -0.559086 -2.468791 22 1 0 -1.168713 -3.207568 -2.731173 23 1 0 -1.033927 -2.374874 -1.200116 24 1 0 0.378552 -3.134436 -1.916289 25 1 0 -0.110429 -2.258297 -5.255012 26 1 0 1.526696 -2.108455 -4.656591 27 1 0 0.761415 -0.759296 -5.480640 28 1 0 -2.414712 -0.586960 -3.928144 29 1 0 -1.489554 0.895929 -3.999619 30 1 0 -2.144107 0.340638 -2.471330 31 1 0 2.728255 2.562053 -5.022089 32 1 0 1.178882 1.759011 -5.141091 33 1 0 2.663872 0.817799 -5.156578 34 1 0 4.488343 2.397428 -2.684524 35 1 0 4.463347 0.659954 -2.492818 36 1 0 4.023783 1.712366 -1.146742 37 1 0 1.765134 4.018319 -2.467411 38 1 0 1.321346 3.122151 -1.031468 39 1 0 0.241128 3.158356 -2.418176 40 1 0 1.657323 -0.877325 3.915995 41 1 0 0.110681 -0.032344 3.900377 42 1 0 1.609197 0.896498 3.919724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364034 0.000000 3 N 2.362433 1.343392 0.000000 4 C 2.720617 2.325348 1.348370 0.000000 5 C 2.382911 2.718736 2.362126 1.360340 0.000000 6 C 1.402422 2.405027 2.784284 2.406959 1.407680 7 C 2.549056 3.794263 4.281329 3.778381 2.528058 8 Si 3.292695 4.609295 5.443234 5.255495 4.171986 9 C 3.379017 4.371721 5.199029 5.221120 4.450153 10 C 5.068170 6.371342 7.048610 6.621953 5.391774 11 C 3.787932 5.047317 6.148711 6.256640 5.327445 12 Si 3.909023 4.987513 5.256196 4.545659 3.312440 13 C 5.452891 6.666847 7.057464 6.353438 5.057070 14 C 4.792714 5.558031 5.357347 4.281775 3.178902 15 C 3.973393 4.840254 5.213634 4.820517 3.947568 16 C 3.736869 2.471905 1.494697 2.456270 3.722770 17 H 1.066666 2.094858 3.312243 3.786394 3.366891 18 H 2.128920 1.068723 2.059920 3.274836 3.786492 19 H 3.788914 3.272830 2.062220 1.069514 2.130053 20 H 3.364838 3.786099 3.316948 2.096575 1.068136 21 H 3.342115 4.445824 4.685611 3.923814 2.591438 22 H 4.371920 5.331519 6.217591 6.295611 5.535929 23 H 2.854700 3.644708 4.588914 4.870858 4.344752 24 H 3.693258 4.552857 5.125759 4.966352 4.208689 25 H 5.720773 6.994559 7.763891 7.447861 6.284345 26 H 5.334812 6.559291 7.056076 6.473164 5.230823 27 H 5.585132 6.928625 7.594733 7.108924 5.816699 28 H 4.648190 5.846580 6.996492 7.164546 6.261926 29 H 4.361011 5.638283 6.673829 6.682772 5.676997 30 H 3.289483 4.407181 5.614777 5.931272 5.194482 31 H 6.263295 7.402030 7.701636 6.940164 5.697160 32 H 5.560099 6.841091 7.419000 6.883576 5.615713 33 H 5.861340 7.091078 7.425960 6.629735 5.282094 34 H 5.753222 6.502593 6.284451 5.219627 4.205862 35 H 5.154721 5.935681 5.677228 4.502466 3.354764 36 H 4.520846 5.042521 4.641321 3.519894 2.659550 37 H 5.034948 5.826024 6.089795 5.617925 4.785024 38 H 3.543686 4.151170 4.401698 4.094358 3.472802 39 H 3.985089 4.933403 5.559049 5.387874 4.547556 40 H 4.341824 3.166848 2.110298 2.733202 4.025894 41 H 3.902081 2.538963 2.105994 3.330102 4.467190 42 H 4.330988 3.150361 2.110498 2.758323 4.043224 6 7 8 9 10 6 C 0.000000 7 C 1.497757 0.000000 8 Si 2.938826 1.931894 0.000000 9 C 3.417708 3.110465 1.887661 0.000000 10 C 4.408982 3.076918 1.880178 3.034887 0.000000 11 C 3.934754 3.170132 1.884453 3.089821 3.090916 12 Si 2.811559 1.954871 3.479504 5.005070 4.042550 13 C 4.431287 3.153419 3.868471 5.646089 3.615772 14 C 3.490172 3.117602 4.898422 6.089533 5.264479 15 C 3.389651 3.125965 4.465082 5.950872 5.427268 16 C 4.278880 5.775788 6.882130 6.463423 8.506843 17 H 2.152177 2.783778 2.927811 3.065872 4.801470 18 H 3.384234 4.674430 5.215540 4.815568 7.047949 19 H 3.389755 4.655846 6.207676 6.135354 7.450036 20 H 2.153982 2.740273 4.499412 4.929461 5.382199 21 H 2.087917 1.095694 2.433643 3.381967 2.985909 22 H 4.484785 4.044797 2.468924 1.088521 3.158560 23 H 3.314453 3.444250 2.536721 1.085711 4.014202 24 H 3.475197 3.253356 2.496159 1.088434 3.271838 25 H 5.245587 4.019960 2.462770 3.158434 1.088598 26 H 4.489554 3.226122 2.495404 3.277699 1.088411 27 H 4.847177 3.387842 2.519950 4.009078 1.084191 28 H 4.876583 4.098692 2.470000 3.270517 3.273990 29 H 4.335854 3.407338 2.505459 4.046210 3.319157 30 H 3.794071 3.436932 2.525447 3.343698 4.057557 31 H 5.225814 4.085267 4.942237 6.719426 4.659817 32 H 4.753070 3.425948 3.658570 5.531211 3.400515 33 H 4.740345 3.364542 3.894713 5.539926 3.185978 34 H 4.505386 4.056014 5.745471 7.071744 5.945886 35 H 3.765387 3.282036 4.915740 5.946907 5.022974 36 H 3.315305 3.427376 5.337431 6.318824 5.982985 37 H 4.399518 4.075303 5.410135 6.975762 6.162813 38 H 3.119251 3.355785 4.853452 6.078765 6.052241 39 H 3.696662 3.343463 4.244747 5.779564 5.298565 40 H 4.741176 6.201737 7.268342 6.651784 8.791287 41 H 4.745835 6.221628 7.103307 6.578328 8.831081 42 H 4.736220 6.210475 7.505531 7.294770 9.102598 11 12 13 14 15 11 C 0.000000 12 Si 4.192977 0.000000 13 C 4.396219 1.877594 0.000000 14 C 5.950873 1.884724 3.056469 0.000000 15 C 4.470313 1.881357 3.089892 3.068959 0.000000 16 C 7.503524 6.674454 8.505138 6.620534 6.476844 17 H 2.980357 4.192770 5.490222 5.406818 4.144116 18 H 5.376382 5.889445 7.508860 6.576944 5.555632 19 H 7.291497 5.223315 7.016943 4.589959 5.530158 20 H 5.830608 3.138786 4.758999 2.482251 4.109102 21 H 4.009508 2.193792 3.168130 2.779068 3.789992 22 H 3.325511 5.852206 6.242057 7.019930 6.801421 23 H 3.305991 5.358326 6.248442 6.436572 6.021853 24 H 4.038298 5.145180 5.847977 5.915583 6.309456 25 H 3.324924 5.092369 4.583715 6.351311 6.368881 26 H 4.042224 4.183474 3.842512 5.034676 5.804690 27 H 3.298430 3.813488 2.920438 5.118646 5.149795 28 H 1.088443 5.189705 5.176048 6.929292 5.531681 29 H 1.087131 3.896807 3.811979 5.756571 4.014952 30 H 1.087962 4.501483 5.044030 6.216451 4.419183 31 H 5.343486 2.454159 1.088675 3.207616 3.288007 32 H 3.775246 2.511325 1.085758 4.024530 3.310905 33 H 4.752643 2.501991 1.086905 3.290245 4.045928 34 H 6.648971 2.463373 3.160008 1.088606 3.329762 35 H 6.239922 2.511574 3.347615 1.088381 4.028629 36 H 6.360124 2.516251 4.016534 1.086510 3.223539 37 H 5.363630 2.474239 3.266924 3.281067 1.088273 38 H 4.925630 2.502721 4.043176 3.267832 1.087848 39 H 3.813366 2.505390 3.343191 4.030488 1.086805 40 H 8.085722 7.210178 9.012619 6.994187 7.240496 41 H 7.512871 7.228254 9.018768 7.399772 6.888918 42 H 8.069101 6.814110 8.684535 6.605089 6.438167 16 17 18 19 20 16 C 0.000000 17 H 4.566674 0.000000 18 H 2.617399 2.434413 0.000000 19 H 2.584812 4.853884 4.117656 0.000000 20 H 4.552812 4.276213 4.853195 2.443677 0.000000 21 H 6.145503 3.725804 5.400635 4.633621 2.410928 22 H 7.426746 3.908729 5.654979 7.201154 5.982313 23 H 5.743533 2.475192 3.921738 5.820886 5.025347 24 H 6.354020 3.678984 5.117137 5.759675 4.547073 25 H 9.184359 5.320059 7.566325 8.301054 6.344104 26 H 8.492022 5.264419 7.325308 7.192473 5.055956 27 H 9.080737 5.307859 7.628625 7.921757 5.724530 28 H 8.307467 3.770251 6.070855 8.202308 6.760608 29 H 8.052878 3.645331 6.020926 7.688053 6.078504 30 H 6.873616 2.328409 4.579350 6.993982 5.863964 31 H 9.099098 6.353084 8.252316 7.513996 5.311371 32 H 8.878790 5.387255 7.577062 7.650515 5.486714 33 H 8.888889 5.935537 7.974857 7.243683 4.855404 34 H 7.485094 6.317697 7.494871 5.440735 3.506695 35 H 6.941054 5.790821 6.987989 4.731675 2.453395 36 H 5.784598 5.286617 6.060955 3.699362 2.001174 37 H 7.274166 5.223188 6.531506 6.205500 4.794301 38 H 5.558218 3.888498 4.849479 4.767556 3.785163 39 H 6.822111 3.873749 5.496699 6.211190 4.867570 40 H 1.079285 5.204438 3.363094 2.595709 4.730333 41 H 1.077696 4.532799 2.223793 3.623474 5.394586 42 H 1.079332 5.187060 3.338316 2.647617 4.763011 21 22 23 24 25 21 H 0.000000 22 H 4.279284 0.000000 23 H 3.905180 1.748051 0.000000 24 H 3.192338 1.750261 1.756399 0.000000 25 H 3.988324 2.896695 4.160363 3.486229 0.000000 26 H 2.759849 3.490059 4.309871 3.143267 1.749496 27 H 3.336180 4.156802 4.914900 4.300288 1.748721 28 H 4.823129 3.138923 3.541940 4.282467 3.140647 29 H 4.235878 4.307038 4.329315 4.906519 3.664305 30 H 4.418924 3.688993 3.197262 4.329898 4.317312 31 H 4.069270 7.329610 7.289359 6.900514 5.598943 32 H 3.677160 5.998817 6.125097 5.914871 4.220670 33 H 3.058098 6.064229 6.286531 5.598422 4.143526 34 H 3.755739 7.963695 7.448074 6.934126 7.030781 35 H 2.586509 6.836274 6.411029 5.604938 6.088130 36 H 3.209134 7.326540 6.502985 6.113216 7.052358 37 H 4.596370 7.803234 7.093215 7.306726 7.119295 38 H 4.044572 7.011044 5.982729 6.388792 6.988385 39 H 4.194032 6.527680 5.807416 6.314271 6.124652 40 H 6.414228 7.589556 5.971606 6.383208 9.441366 41 H 6.718271 7.462999 5.728229 6.597601 9.424696 42 H 6.577252 8.294249 6.625763 7.198747 9.853203 26 27 28 29 30 26 H 0.000000 27 H 1.756400 0.000000 28 H 4.287223 3.539454 0.000000 29 H 4.307632 3.162286 1.749281 0.000000 30 H 4.924247 4.325258 1.748133 1.752842 0.000000 31 H 4.836422 3.887170 6.128876 4.648799 5.931355 32 H 3.913183 2.575158 4.459679 3.027940 4.492401 33 H 3.179012 2.492306 5.410584 4.312263 5.527649 34 H 5.741375 5.627892 7.622686 6.302320 6.947319 35 H 4.579293 4.964439 7.136011 6.145175 6.615200 36 H 5.757878 5.961110 7.380875 6.261179 6.455930 37 H 6.510508 5.736951 6.388540 4.763400 5.367263 38 H 6.367332 5.930791 6.008857 4.654799 4.671123 39 H 5.865363 4.999739 4.833310 3.258037 3.692115 40 H 8.661523 9.439986 8.842867 8.700817 7.532080 41 H 8.918354 9.431617 8.244450 8.113716 6.769183 42 H 9.087889 9.582653 8.943239 8.504014 7.432485 31 32 33 34 35 31 H 0.000000 32 H 1.749170 0.000000 33 H 1.750616 1.758213 0.000000 34 H 2.930737 4.170711 3.454702 0.000000 35 H 3.609119 4.359930 3.218484 1.748197 0.000000 36 H 4.173568 4.904126 4.327630 1.746396 1.764287 37 H 3.094299 3.549187 4.275824 3.176523 4.308088 38 H 4.268273 4.332141 4.912122 3.645228 4.250897 39 H 3.649896 3.201846 4.341284 4.323054 4.906600 40 H 9.636678 9.445103 9.284296 7.893386 7.163091 41 H 9.653652 9.278909 9.448278 8.272161 7.765174 42 H 9.164190 9.111941 9.137712 7.359237 7.023021 36 37 38 39 40 36 H 0.000000 37 H 3.487561 0.000000 38 H 3.050237 1.749856 0.000000 39 H 4.244516 1.750587 1.758164 0.000000 40 H 6.159378 8.045298 6.370721 7.642909 0.000000 41 H 6.620407 7.726177 5.978265 7.079668 1.762480 42 H 5.671415 7.110948 5.436055 6.867066 1.774479 41 42 41 H 0.000000 42 H 1.763142 0.000000 Interatomic angles: C1-C2-N3=121.5167 C2-N3-C4=119.509 N3-C4-C5=121.3944 C2-C1-C6=120.7608 C1-C6-C7=122.9937 C6-C7-Si8=117.378 C7-Si8-C9=109.0413 C7-Si8-C10=107.6293 C9-Si8-C10=107.3114 C7-Si8-C11=112.3297 C9-Si8-C11=109.9939 C10-Si8-C11=110.3782 C6-C7-Si12=108.3142 Si8-C7-Si12=127.072 C7-Si12-C13=110.7196 C7-Si12-C14=108.5622 C13-Si12-C14=108.66 C7-Si12-C15=109.1309 C13-Si12-C15=110.5728 C14-Si12-C15=109.1539 C2-N3-C16=121.0522 C4-N3-C16=119.4376 C2-C1-H17=118.535 C6-C1-H17=120.6965 C1-C2-H18=121.6424 N3-C2-H18=116.8388 N3-C4-H19=116.5858 C5-C4-H19=122.018 C4-C5-H20=118.8942 C6-C7-H21=106.1978 Si8-C7-H21=103.5217 Si12-C7-H21= 87.199 Si8-C9-H22=109.1403 Si8-C9-H23=114.3945 H22-C9-H23=107.0247 Si8-C9-H24=111.1533 H22-C9-H24=107.0266 H23-C9-H24=107.7742 Si8-C10-H25=109.1836 Si8-C10-H26=111.61 H25-C10-H26=106.9551 Si8-C10-H27=113.7136 H25-C10-H27=107.1871 H26-C10-H27=107.8858 Si8-C11-H28=109.4359 Si8-C11-H29=112.1423 H28-C11-H29=107.0381 Si8-C11-H30=113.6222 H28-C11-H30=106.8775 H29-C11-H30=107.3887 Si12-C13-H31=108.7236 Si12-C13-H32=113.144 H31-C13-H32=107.1096 Si12-C13-H33=112.3679 H31-C13-H33=107.156 H32-C13-H33=108.0442 Si12-C14-H34=108.9263 Si12-C14-H35=112.5189 H34-C14-H35=106.8419 Si12-C14-H36=112.9784 H34-C14-H36=106.8155 H35-C14-H36=108.428 Si12-C15-H37=109.9626 Si12-C15-H38=112.1107 H37-C15-H38=107.0501 Si12-C15-H39=112.3698 H37-C15-H39=107.1893 H38-C15-H39=107.8954 N3-C16-H40=109.0745 N3-C16-H41=108.8269 H40-C16-H41=109.5921 N3-C16-H42=109.0876 H40-C16-H42=110.58 H41-C16-H42=109.6496 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.455136 -0.946632 0.696778 2 6 0 2.816146 -0.986252 0.778440 3 7 0 3.588679 -0.192520 0.018253 4 6 0 3.011071 0.661315 -0.850907 5 6 0 1.658482 0.744380 -0.969774 6 6 0 0.814563 -0.054501 -0.175322 7 6 0 -0.673599 0.003716 -0.334248 8 14 0 -1.654295 -1.648007 -0.128667 9 6 0 -0.654240 -3.056765 -0.889296 10 6 0 -3.244971 -1.492831 -1.118991 11 6 0 -2.039428 -2.032190 1.675562 12 14 0 -1.273708 1.799076 0.153678 13 6 0 -3.146553 1.914551 0.086773 14 6 0 -0.549358 3.028967 -1.077122 15 6 0 -0.647177 2.210908 1.879180 16 6 0 5.079323 -0.246838 0.113902 17 1 0 0.887943 -1.597962 1.322748 18 1 0 3.318692 -1.655224 1.443340 19 1 0 3.670192 1.260056 -1.443298 20 1 0 1.243745 1.422909 -1.682870 21 1 0 -0.858883 0.283549 -1.377277 22 1 0 -1.272042 -3.952095 -0.929070 23 1 0 0.245579 -3.315612 -0.339667 24 1 0 -0.363537 -2.824438 -1.912137 25 1 0 -3.744992 -2.459408 -1.146433 26 1 0 -3.048538 -1.207678 -2.150854 27 1 0 -3.948731 -0.779717 -0.704672 28 1 0 -2.602727 -2.961590 1.735703 29 1 0 -2.648953 -1.259799 2.137889 30 1 0 -1.152773 -2.159710 2.293010 31 1 0 -3.441603 2.939092 0.306946 32 1 0 -3.639688 1.276813 0.814082 33 1 0 -3.541087 1.671538 -0.896410 34 1 0 -0.995161 4.006743 -0.903121 35 1 0 -0.766853 2.762479 -2.109717 36 1 0 0.525291 3.150430 -0.972806 37 1 0 -0.985347 3.203535 2.170160 38 1 0 0.439483 2.216603 1.929702 39 1 0 -1.012712 1.514406 2.629121 40 1 0 5.485895 -0.498698 -0.853632 41 1 0 5.354529 -1.003969 0.829753 42 1 0 5.447195 0.713450 0.441736 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5334523 0.3115965 0.2352258 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1419.5557550918 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.66261460 A.U. after 16 cycles Convg = 0.5766D-08 -V/T = 2.0050 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000463746 0.008821413 -0.000803381 2 6 0.000279773 -0.000176301 -0.000294880 3 7 -0.000267954 0.000194721 0.000537242 4 6 -0.000186697 0.000158750 -0.000682563 5 6 0.000569679 -0.002083157 0.003189179 6 6 -0.001065926 -0.012085000 -0.001980038 7 6 0.018608902 0.000449594 0.000812581 8 14 0.000411226 0.006318283 -0.002514979 9 6 0.000899407 0.000413370 0.000699991 10 6 0.000026849 -0.000482953 0.000217962 11 6 0.000063627 -0.000556828 0.000459342 12 14 -0.019104078 0.013657605 -0.003688211 13 6 0.001519498 -0.001343850 0.000513815 14 6 0.001001157 0.000342827 0.000377981 15 6 0.002400308 0.001521150 -0.000465415 16 6 0.000001623 0.000020345 -0.000113467 17 1 -0.000004897 0.000209979 -0.000024727 18 1 -0.000012283 0.000045628 -0.000049104 19 1 0.000019938 -0.000170336 0.000030319 20 1 -0.002790077 -0.002975174 0.003000616 21 1 -0.002236904 -0.015428344 0.004590212 22 1 0.000044954 0.000303122 -0.000217218 23 1 -0.000004896 -0.000046564 -0.000046485 24 1 -0.000071271 -0.000119421 0.000071264 25 1 0.000107567 0.000021843 -0.000067815 26 1 0.000053324 -0.000158021 -0.000164276 27 1 -0.000276135 0.000674658 0.000013352 28 1 -0.000290121 0.000068951 -0.000021685 29 1 0.000865103 0.000417765 -0.000055264 30 1 0.000052792 0.000104432 -0.000004121 31 1 0.000072404 -0.000005107 -0.000045328 32 1 -0.000827640 -0.000331012 0.000734648 33 1 0.000052453 0.000213220 -0.000482409 34 1 -0.000755301 -0.000208443 -0.000556326 35 1 0.000763813 -0.000099749 -0.000125110 36 1 0.001425885 0.002878532 -0.002958592 37 1 -0.000351682 0.000673425 0.000367956 38 1 -0.000213977 -0.000124022 0.000127188 39 1 -0.000303157 -0.001116371 -0.000440361 40 1 -0.000001221 -0.000006449 0.000017120 41 1 0.000000550 0.000003871 0.000013747 42 1 -0.000012868 0.000003618 0.000027238 ------------------------------------------------------------------- Cartesian Forces: Max 0.019104078 RMS 0.003492404 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.005675( 1) 3 N 2 0.000873( 2) 1 0.023929( 42) 4 C 3 -0.004751( 3) 2 0.007288( 43) 1 -0.027852( 82) 0 5 C 4 -0.006293( 4) 3 -0.002005( 44) 2 -0.010866( 83) 0 6 C 1 0.004883( 5) 2 0.030204( 45) 3 -0.028495( 84) 0 7 C 6 0.002810( 6) 1 -0.021766( 46) 2 -0.012047( 85) 0 8 Si 7 -0.004145( 7) 6 0.012369( 47) 1 0.016548( 86) 0 9 C 8 -0.000373( 8) 7 -0.002868( 48) 6 -0.000177( 87) 0 10 C 8 -0.000049( 9) 7 -0.000032( 49) 6 -0.001627( 88) 0 11 C 8 -0.000607( 10) 7 -0.003306( 50) 6 0.000740( 89) 0 12 Si 7 0.008865( 11) 6 0.033867( 51) 1 -0.083402( 90) 0 13 C 12 -0.000774( 12) 7 -0.003604( 52) 6 -0.002619( 91) 0 14 C 12 0.001199( 13) 7 0.021767( 53) 6 0.006251( 92) 0 15 C 12 -0.000108( 14) 7 0.003067( 54) 6 0.000086( 93) 0 16 C 3 -0.000055( 15) 2 -0.000059( 55) 1 -0.000032( 94) 0 17 H 1 0.000016( 16) 2 0.000039( 56) 3 0.000372( 95) 0 18 H 2 -0.000016( 17) 1 -0.000097( 57) 6 -0.000079( 96) 0 19 H 4 0.000036( 18) 3 -0.000029( 58) 2 0.000307( 97) 0 20 H 5 -0.003776( 19) 4 -0.002997( 59) 3 0.005354( 98) 0 21 H 7 0.004673( 20) 6 -0.012021( 60) 1 0.028715( 99) 0 22 H 9 -0.000088( 21) 8 -0.000750( 61) 7 -0.000036( 100) 0 23 H 9 -0.000046( 22) 8 0.000076( 62) 7 0.000055( 101) 0 24 H 9 0.000018( 23) 8 0.000319( 63) 7 -0.000017( 102) 0 25 H 10 -0.000053( 24) 8 0.000242( 64) 7 -0.000002( 103) 0 26 H 10 0.000105( 25) 8 0.000382( 65) 7 0.000184( 104) 0 27 H 10 0.000452( 26) 8 -0.001114( 66) 7 -0.000331( 105) 0 28 H 11 0.000169( 27) 8 0.000489( 67) 7 0.000124( 106) 0 29 H 11 0.000520( 28) 8 -0.001504( 68) 7 -0.000659( 107) 0 30 H 11 0.000005( 29) 8 0.000025( 69) 7 0.000219( 108) 0 31 H 13 0.000046( 30) 12 0.000067( 70) 7 0.000126( 109) 0 32 H 13 0.000442( 31) 12 -0.002067( 71) 7 -0.000665( 110) 0 33 H 13 0.000052( 32) 12 0.001046( 72) 7 -0.000261( 111) 0 34 H 14 -0.000299( 33) 12 -0.001729( 73) 7 -0.000695( 112) 0 35 H 14 0.000480( 34) 12 0.001111( 74) 7 0.000559( 113) 0 36 H 14 -0.002462( 35) 12 0.002910( 75) 7 -0.006270( 114) 0 37 H 15 0.000291( 36) 12 0.001625( 76) 7 -0.000120( 115) 0 38 H 15 0.000118( 37) 12 0.000010( 77) 7 -0.000479( 116) 0 39 H 15 0.000359( 38) 12 -0.002342( 78) 7 0.000608( 117) 0 40 H 16 0.000010( 39) 3 0.000030( 79) 2 -0.000008( 118) 0 41 H 16 0.000004( 40) 3 0.000027( 80) 2 -0.000007( 119) 0 42 H 16 0.000006( 41) 3 0.000054( 81) 2 0.000025( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.083402447 RMS 0.010919898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 130 on scan point 4 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00037 0.00241 0.00284 0.00364 0.00475 Eigenvalues --- 0.00511 0.00632 0.01184 0.02793 0.03603 Eigenvalues --- 0.04093 0.07210 0.07614 0.07732 0.07827 Eigenvalues --- 0.07868 0.07919 0.07963 0.08059 0.08146 Eigenvalues --- 0.08171 0.08372 0.08626 0.08764 0.09060 Eigenvalues --- 0.10240 0.10592 0.12042 0.12151 0.15670 Eigenvalues --- 0.16712 0.17209 0.17776 0.18318 0.18322 Eigenvalues --- 0.18613 0.19017 0.19489 0.19741 0.20073 Eigenvalues --- 0.20288 0.20469 0.20655 0.21759 0.22048 Eigenvalues --- 0.22926 0.23062 0.24243 0.25748 0.28194 Eigenvalues --- 0.29649 0.29914 0.30174 0.30260 0.31021 Eigenvalues --- 0.31062 0.31342 0.31652 0.31891 0.32267 Eigenvalues --- 0.32436 0.32575 0.32756 0.33182 0.33421 Eigenvalues --- 0.33663 0.33737 0.34126 0.34355 0.34808 Eigenvalues --- 0.35039 0.35146 0.35296 0.36398 0.37285 Eigenvalues --- 0.37635 0.38253 0.38301 0.38342 0.38394 Eigenvalues --- 0.38410 0.38466 0.38506 0.38514 0.38557 Eigenvalues --- 0.38595 0.38747 0.38819 0.39025 0.39160 Eigenvalues --- 0.39291 0.39325 0.39485 0.39696 0.40145 Eigenvalues --- 0.40629 0.40864 0.41112 0.41242 0.41317 Eigenvalues --- 0.41620 0.43179 0.43591 0.44572 0.46311 Eigenvalues --- 0.47293 0.47765 0.49087 0.51730 0.52258 Eigenvalues --- 0.56127 0.57190 0.61253 0.63166 0.69892 Eigenvalues --- 0.79692 2.02023 3.42810 24.157091000.00000 RFO step: Lambda=-1.42699190D-02. Linear search not attempted -- first point. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.173 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57765 0.00568 0.00000 -0.00015 -0.00015 2.57750 r2 2.53864 0.00087 0.00000 -0.00024 -0.00024 2.53840 r3 2.54805 -0.00475 0.00000 -0.00037 -0.00037 2.54768 r4 2.57067 -0.00629 0.00000 0.00009 0.00009 2.57076 r5 2.65019 0.00488 0.00000 0.00061 0.00061 2.65080 r6 2.83035 0.00281 0.00000 0.00144 0.00144 2.83179 r7 3.65075 -0.00415 0.00000 -0.00026 -0.00026 3.65049 r8 3.56716 -0.00037 0.00000 0.00036 0.00036 3.56753 r9 3.55302 -0.00005 0.00000 0.00017 0.00017 3.55319 r10 3.56110 -0.00061 0.00000 -0.00010 -0.00010 3.56100 r11 3.69417 0.00886 0.00000 0.00300 0.00300 3.69717 r12 3.54814 -0.00077 0.00000 0.00007 0.00007 3.54820 r13 3.56161 0.00120 0.00000 0.00049 0.00049 3.56210 r14 3.55525 -0.00011 0.00000 0.00000 0.00000 3.55525 r15 2.82457 -0.00006 0.00000 -0.00007 -0.00007 2.82450 r16 2.01571 0.00002 0.00000 -0.00017 -0.00017 2.01554 r17 2.01959 -0.00002 0.00000 0.00000 0.00000 2.01959 r18 2.02109 0.00004 0.00000 0.00002 0.00002 2.02110 r19 2.01848 -0.00378 0.00000 -0.00104 -0.00104 2.01745 r20 2.07056 0.00467 0.00000 0.00134 0.00134 2.07190 r21 2.05701 -0.00009 0.00000 0.00003 0.00003 2.05704 r22 2.05170 -0.00005 0.00000 -0.00028 -0.00028 2.05141 r23 2.05684 0.00002 0.00000 0.00007 0.00007 2.05691 r24 2.05715 -0.00005 0.00000 0.00004 0.00004 2.05719 r25 2.05680 0.00011 0.00000 0.00004 0.00004 2.05684 r26 2.04882 0.00045 0.00000 -0.00029 -0.00029 2.04853 r27 2.05686 0.00017 0.00000 0.00002 0.00002 2.05688 r28 2.05438 0.00052 0.00000 0.00004 0.00004 2.05442 r29 2.05595 0.00001 0.00000 -0.00001 -0.00001 2.05594 r30 2.05730 0.00005 0.00000 0.00001 0.00001 2.05731 r31 2.05178 0.00044 0.00000 -0.00005 -0.00005 2.05173 r32 2.05395 0.00005 0.00000 -0.00013 -0.00013 2.05383 r33 2.05717 -0.00030 0.00000 0.00012 0.00012 2.05728 r34 2.05674 0.00048 0.00000 0.00003 0.00003 2.05677 r35 2.05321 -0.00246 0.00000 -0.00060 -0.00060 2.05260 r36 2.05654 0.00029 0.00000 -0.00008 -0.00008 2.05646 r37 2.05573 0.00012 0.00000 0.00020 0.00020 2.05594 r38 2.05376 0.00036 0.00000 0.00002 0.00002 2.05379 r39 2.03955 0.00001 0.00000 0.00001 0.00001 2.03956 r40 2.03655 0.00000 0.00000 0.00000 0.00000 2.03655 r41 2.03964 0.00001 0.00000 0.00000 0.00000 2.03964 a1 2.12087 0.02393 0.00000 -0.00014 -0.00014 2.12073 a2 2.08583 0.00729 0.00000 -0.00066 -0.00066 2.08517 a3 2.11873 -0.00200 0.00000 0.00053 0.00053 2.11926 a4 2.10767 0.03020 0.00000 0.00128 0.00128 2.10896 a5 2.14664 -0.02177 0.00000 -0.00250 -0.00250 2.14415 a6 2.04863 0.01237 0.00000 0.00197 0.00197 2.05060 a7 1.90313 -0.00287 0.00000 0.00117 0.00117 1.90430 a8 1.87849 -0.00003 0.00000 0.00163 0.00163 1.88012 a9 1.96052 -0.00331 0.00000 -0.00049 -0.00049 1.96003 a10 1.89044 0.03387 0.00000 0.00910 0.00910 1.89954 a11 1.93242 -0.00360 0.00000 -0.00018 -0.00018 1.93224 a12 1.89477 0.02177 0.00000 0.00946 0.00946 1.90422 a13 1.90469 0.00307 0.00000 -0.00268 -0.00268 1.90201 a14 2.11276 -0.00006 0.00000 0.00035 0.00035 2.11311 a15 2.06883 0.00004 0.00000 -0.00097 -0.00097 2.06786 a16 2.12306 -0.00010 0.00000 -0.00012 -0.00012 2.12294 a17 2.03481 -0.00003 0.00000 0.00004 0.00004 2.03485 a18 2.07510 -0.00300 0.00000 -0.00164 -0.00164 2.07345 a19 1.85350 -0.01202 0.00000 -0.00385 -0.00385 1.84965 a20 1.90486 -0.00075 0.00000 -0.00099 -0.00099 1.90387 a21 1.99656 0.00008 0.00000 0.00224 0.00224 1.99880 a22 1.93999 0.00032 0.00000 -0.00074 -0.00074 1.93925 a23 1.90561 0.00024 0.00000 -0.00102 -0.00102 1.90460 a24 1.94796 0.00038 0.00000 0.00021 0.00021 1.94818 a25 1.98468 -0.00111 0.00000 0.00087 0.00087 1.98555 a26 1.91002 0.00049 0.00000 0.00005 0.00005 1.91007 a27 1.95725 -0.00150 0.00000 -0.00089 -0.00089 1.95637 a28 1.98308 0.00003 0.00000 0.00095 0.00095 1.98403 a29 1.89759 0.00007 0.00000 -0.00108 -0.00108 1.89651 a30 1.97473 -0.00207 0.00000 0.00040 0.00040 1.97514 a31 1.96119 0.00105 0.00000 0.00058 0.00058 1.96177 a32 1.90112 -0.00173 0.00000 -0.00334 -0.00334 1.89779 a33 1.96383 0.00111 0.00000 0.00111 0.00111 1.96494 a34 1.97184 0.00291 0.00000 0.00273 0.00273 1.97457 a35 1.91921 0.00162 0.00000 0.00145 0.00145 1.92066 a36 1.95670 0.00001 0.00000 -0.00057 -0.00057 1.95613 a37 1.96122 -0.00234 0.00000 -0.00103 -0.00103 1.96019 a38 1.90371 0.00003 0.00000 0.00003 0.00003 1.90374 a39 1.89939 0.00003 0.00000 -0.00005 -0.00005 1.89934 a40 1.90394 0.00005 0.00000 -0.00002 -0.00002 1.90392 d1 -0.00449 -0.02785 0.00000 -0.00177 -0.00177 -0.00626 d2 0.00794 -0.01087 0.00000 0.00219 0.00219 0.01014 d3 -0.01738 -0.02849 0.00000 -0.00464 -0.00464 -0.02203 d4 3.10968 -0.01205 0.00000 -0.00359 -0.00359 3.10609 d6 5.62231 -0.00018 0.00000 -0.00298 -0.00298 5.61933 d7 3.59594 -0.00163 0.00000 -0.00049 -0.00049 3.59545 d8 1.47182 0.00074 0.00000 -0.00126 -0.00126 1.47056 d10 3.20643 -0.00262 0.00000 0.00564 0.00564 3.21208 d11 1.12599 0.00625 0.00000 0.00724 0.00724 1.13323 d12 5.33450 0.00009 0.00000 0.00417 0.00417 5.33867 d13 3.14414 -0.00003 0.00000 -0.00041 -0.00041 3.14373 d14 3.14166 0.00037 0.00000 0.00055 0.00055 3.14221 d15 3.13346 -0.00008 0.00000 -0.00227 -0.00227 3.13119 d16 3.15772 0.00031 0.00000 0.00224 0.00224 3.15996 d17 3.15940 0.00535 0.00000 0.00431 0.00431 3.16371 d18 3.70775 0.02872 0.00000 0.03391 0.03391 3.74166 d19 3.30936 -0.00004 0.00000 0.00321 0.00321 3.31258 d20 1.21763 0.00005 0.00000 0.00255 0.00255 1.22018 d21 5.36565 -0.00002 0.00000 0.00180 0.00180 5.36744 d22 2.99237 0.00000 0.00000 -0.00280 -0.00280 2.98956 d23 0.93236 0.00018 0.00000 -0.00199 -0.00199 0.93036 d24 5.08047 -0.00033 0.00000 -0.00308 -0.00308 5.07739 d25 3.12779 0.00012 0.00000 0.00272 0.00272 3.13051 d26 1.05744 -0.00066 0.00000 0.00327 0.00327 1.06070 d27 5.21108 0.00022 0.00000 0.00373 0.00373 5.21481 d28 3.19820 0.00013 0.00000 0.00034 0.00034 3.19854 d29 1.12366 -0.00066 0.00000 0.00082 0.00082 1.12448 d30 5.26541 -0.00026 0.00000 -0.00017 -0.00017 5.26524 d31 2.99614 -0.00069 0.00000 -0.00480 -0.00480 2.99134 d32 0.93182 0.00056 0.00000 -0.00296 -0.00296 0.92886 d33 5.06483 -0.00627 0.00000 -0.00730 -0.00730 5.05753 d34 3.15498 -0.00012 0.00000 -0.00054 -0.00054 3.15444 d35 1.07864 -0.00048 0.00000 -0.00147 -0.00147 1.07716 d36 5.23729 0.00061 0.00000 0.00031 0.00031 5.23761 d37 2.11251 -0.00001 0.00000 0.00065 0.00065 2.11316 d38 6.30964 -0.00001 0.00000 0.00066 0.00066 6.31030 d39 4.22225 0.00002 0.00000 0.00071 0.00071 4.22295 d5 5.71709 0.01655 0.00000 0.02754 0.02754 5.74463 d9 2.09440 -0.08340 0.00000 0.00000 0.00000 2.09440 Item Value Threshold Converged? Maximum Force 0.033867 0.002500 NO RMS Force 0.007861 0.001667 NO Maximum Displacement 0.033912 0.010000 NO RMS Displacement 0.004583 0.006667 YES Predicted change in Energy=-2.270046D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.363956( 1) 3 3 N 2 1.343264( 2) 1 121.509( 42) 4 4 C 3 1.348174( 3) 2 119.471( 43) 1 -0.359( 82) 0 5 5 C 4 1.360386( 4) 3 121.425( 44) 2 0.581( 83) 0 6 6 C 1 1.402745( 5) 2 120.834( 45) 3 -1.262( 84) 0 7 7 C 6 1.498521( 6) 1 122.851( 46) 2 177.966( 85) 0 8 8 Si 7 1.931754( 7) 6 117.491( 47) 1 329.143( 86) 0 9 9 C 8 1.887854( 8) 7 109.108( 48) 6 321.964( 87) 0 10 10 C 8 1.880268( 9) 7 107.723( 49) 6 206.004( 88) 0 11 11 C 8 1.884401( 10) 7 112.302( 50) 6 84.257( 89) 0 12 12 Si 7 1.956457( 11) 6 108.836( 51) 1 120.000( 90) 0 13 13 C 12 1.877629( 12) 7 110.709( 52) 6 184.038( 91) 0 14 14 C 12 1.884983( 13) 7 109.104( 53) 6 64.929( 92) 0 15 15 C 12 1.881355( 14) 7 108.977( 54) 6 305.883( 93) 0 16 16 C 3 1.494660( 15) 2 121.072( 55) 1 180.122( 94) 0 17 17 H 1 1.066577( 16) 2 118.480( 56) 3 180.035( 95) 0 18 18 H 2 1.068722( 17) 1 121.636( 57) 6 179.404( 96) 0 19 19 H 4 1.069522( 18) 3 116.588( 58) 2 181.052( 97) 0 20 20 H 5 1.067586( 19) 4 118.800( 59) 3 181.267( 98) 0 21 21 H 7 1.096401( 20) 6 105.977( 60) 1 214.381( 99) 0 22 22 H 9 1.088537( 21) 8 109.084( 61) 7 189.797(100) 0 23 23 H 9 1.085560( 22) 8 114.523( 62) 7 69.911(101) 0 24 24 H 9 1.088469( 23) 8 111.111( 63) 7 307.532(102) 0 25 25 H 10 1.088618( 24) 8 109.125( 64) 7 171.289(103) 0 26 26 H 10 1.088435( 25) 8 111.622( 65) 7 53.306(104) 0 27 27 H 10 1.084035( 26) 8 113.764( 66) 7 290.913(105) 0 28 28 H 11 1.088456( 27) 8 109.439( 67) 7 179.365(106) 0 29 29 H 11 1.087151( 28) 8 112.092( 68) 7 60.774(107) 0 30 30 H 11 1.087958( 29) 8 113.676( 69) 7 298.786(108) 0 31 31 H 13 1.088681( 30) 12 108.662( 70) 7 183.263(109) 0 32 32 H 13 1.085730( 31) 12 113.167( 71) 7 64.428(110) 0 33 33 H 13 1.086838( 32) 12 112.401( 72) 7 301.676(111) 0 34 34 H 14 1.088668( 33) 12 108.735( 73) 7 171.391(112) 0 35 35 H 14 1.088395( 34) 12 112.583( 74) 7 53.220(113) 0 36 36 H 14 1.086191( 35) 12 113.135( 75) 7 289.775(114) 0 37 37 H 15 1.088233( 36) 12 110.046( 76) 7 180.736(115) 0 38 38 H 15 1.087955( 37) 12 112.078( 77) 7 61.717(116) 0 39 39 H 15 1.086817( 38) 12 112.311( 78) 7 300.093(117) 0 40 40 H 16 1.079288( 39) 3 109.076( 79) 2 121.075(118) 0 41 41 H 16 1.077694( 40) 3 108.824( 80) 2 361.554(119) 0 42 42 H 16 1.079332( 41) 3 109.086( 81) 2 241.957(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.363956 3 7 0 1.145212 0.000000 2.065988 4 6 0 2.324115 -0.007345 1.411996 5 6 0 2.381255 -0.003018 0.052817 6 6 0 1.204179 0.026529 -0.718986 7 6 0 1.258280 -0.016973 -2.215898 8 14 0 -0.143112 -0.981343 -3.131194 9 6 0 -0.578166 -2.527948 -2.139864 10 6 0 0.544097 -1.558218 -4.783576 11 6 0 -1.683119 0.072603 -3.392996 12 14 0 2.141110 1.604451 -2.863448 13 6 0 2.128431 1.663045 -4.740120 14 6 0 3.934475 1.604244 -2.282928 15 6 0 1.262433 3.106584 -2.148592 16 6 0 1.133818 -0.002733 3.560602 17 1 0 -0.937507 0.000576 -0.508593 18 1 0 -0.909848 -0.010575 1.924520 19 1 0 3.206539 -0.024574 2.016072 20 1 0 3.337134 -0.029864 -0.421855 21 1 0 2.161733 -0.584308 -2.468876 22 1 0 -1.237061 -3.158171 -2.734497 23 1 0 -1.087007 -2.332996 -1.200973 24 1 0 0.311226 -3.115552 -1.919711 25 1 0 -0.170613 -2.233363 -5.250972 26 1 0 1.471641 -2.114193 -4.660106 27 1 0 0.729413 -0.752595 -5.484834 28 1 0 -2.435776 -0.510518 -3.920455 29 1 0 -1.478767 0.951661 -3.999128 30 1 0 -2.140367 0.415569 -2.467279 31 1 0 2.676814 2.545701 -5.064804 32 1 0 1.129188 1.736003 -5.158449 33 1 0 2.617569 0.800336 -5.184749 34 1 0 4.459714 2.424163 -2.769810 35 1 0 4.460438 0.689837 -2.550931 36 1 0 4.036619 1.759259 -1.212718 37 1 0 1.732133 4.019839 -2.508592 38 1 0 1.310523 3.129754 -1.061947 39 1 0 0.215410 3.148129 -2.437014 40 1 0 1.658579 -0.876435 3.915754 41 1 0 0.111551 -0.032148 3.900498 42 1 0 1.609637 0.897396 3.918822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363956 0.000000 3 N 2.362164 1.343264 0.000000 4 C 2.719429 2.324623 1.348174 0.000000 5 C 2.381842 2.718358 2.362344 1.360386 0.000000 6 C 1.402745 2.406117 2.785725 2.407589 1.407856 7 C 2.548286 3.794590 4.283412 3.781231 2.531469 8 Si 3.284492 4.603248 5.443667 5.260841 4.179410 9 C 3.362114 4.359077 5.200937 5.233773 4.465567 10 C 5.060305 6.365237 7.050242 6.630142 5.402267 11 C 3.788216 5.046460 6.148596 6.257176 5.329022 12 Si 3.918922 5.002955 5.278770 4.572832 3.338596 13 C 5.455701 6.675004 7.074994 6.377854 5.080544 14 C 4.823427 5.599415 5.409866 4.340845 3.232876 15 C 3.982593 4.856192 5.237107 4.847835 3.970842 16 C 3.736769 2.472004 1.494660 2.456285 3.722990 17 H 1.066577 2.094126 3.311524 3.785089 3.365913 18 H 2.128782 1.068722 2.059951 3.274325 3.786117 19 H 3.787749 3.272270 2.062078 1.069522 2.129772 20 H 3.363825 3.785034 3.315838 2.095167 1.067586 21 H 3.333145 4.439044 4.683986 3.926884 2.597118 22 H 4.356815 5.319933 6.220444 6.308968 5.551245 23 H 2.840209 3.633637 4.593333 4.885899 4.362296 24 H 3.672713 4.537180 5.127182 4.981259 4.226554 25 H 5.708741 6.983859 7.762552 7.454794 6.294175 26 H 5.324672 6.551707 7.058096 6.483513 5.243673 27 H 5.584071 6.928519 7.599619 7.117916 5.827180 28 H 4.643662 5.841116 6.994398 7.165527 6.264841 29 H 4.368688 5.644030 6.676568 6.682953 5.677097 30 H 3.292618 4.408201 5.614111 5.929522 5.193377 31 H 6.268825 7.414505 7.724933 6.970751 5.724803 32 H 5.558630 6.843284 7.430104 6.902018 5.634639 33 H 5.862919 7.097728 7.441879 6.652481 5.304085 34 H 5.782513 6.546269 6.344086 5.287770 4.263616 35 H 5.184460 5.974757 5.725604 4.555735 3.403315 36 H 4.567272 5.101817 4.712233 3.597594 2.728998 37 H 5.045039 5.844315 6.118036 5.651518 4.813060 38 H 3.555357 4.171071 4.427941 4.121790 3.493340 39 H 3.986998 4.940090 5.572457 5.405417 4.562879 40 H 4.341907 3.167127 2.110289 2.732593 4.025842 41 H 3.902225 2.539197 2.105924 3.329970 4.467332 42 H 4.330521 3.150173 2.110451 2.759205 4.043777 6 7 8 9 10 6 C 0.000000 7 C 1.498521 0.000000 8 Si 2.941045 1.931754 0.000000 9 C 3.423594 3.111801 1.887854 0.000000 10 C 4.412258 3.078711 1.880268 3.031347 0.000000 11 C 3.935600 3.169450 1.884401 3.090975 3.090920 12 Si 2.822480 1.956457 3.460591 4.999475 4.029865 13 C 4.438687 3.154571 3.839445 5.625959 3.590060 14 C 3.519888 3.129674 4.902197 6.120409 5.267738 15 C 3.396161 3.124285 4.433082 5.927548 5.405509 16 C 4.280267 5.777858 6.882468 6.465517 8.508385 17 H 2.152152 2.781488 2.910886 3.030446 4.785443 18 H 3.385057 4.673743 5.204855 4.792327 7.036171 19 H 3.390074 4.658900 6.215297 6.153266 7.461627 20 H 2.154289 2.745977 4.511978 4.951924 5.400142 21 H 2.086179 1.096401 2.430764 3.375356 2.987153 22 H 4.490462 4.045095 2.468334 1.088537 3.151365 23 H 3.324034 3.448826 2.538435 1.085560 4.011960 24 H 3.480198 3.253587 2.495789 1.088469 3.268217 25 H 5.247481 4.020670 2.462066 3.151487 1.088618 26 H 4.492956 3.227694 2.495666 3.274832 1.088435 27 H 4.852396 3.392165 2.520565 4.006303 1.084035 28 H 4.877202 4.098188 2.470003 3.269746 3.274492 29 H 4.337442 3.407284 2.504753 4.046680 3.317654 30 H 3.793926 3.435271 2.526098 3.348427 4.058006 31 H 5.234598 4.086050 4.912319 6.700155 4.633543 32 H 4.757810 3.427564 3.621116 5.496198 3.366713 33 H 4.747577 3.365967 3.874639 5.528247 3.165912 34 H 4.533546 4.063883 5.737079 7.092282 5.936891 35 H 3.794630 3.296308 4.931756 5.992549 5.037478 36 H 3.356909 3.446816 5.353653 6.366787 5.996198 37 H 4.407715 4.075053 5.377360 6.953197 6.140171 38 H 3.123930 3.352048 4.826589 6.061241 6.034485 39 H 3.697793 3.339812 4.202733 5.738982 5.269165 40 H 4.743695 6.204521 7.274378 6.663410 8.796889 41 H 4.747306 6.222983 7.100036 6.571963 8.827748 42 H 4.736250 6.212432 7.503633 7.295693 9.104787 11 12 13 14 15 11 C 0.000000 12 Si 4.153517 0.000000 13 C 4.344210 1.877629 0.000000 14 C 5.927524 1.884983 3.050090 0.000000 15 C 4.407932 1.881355 3.090271 3.068367 0.000000 16 C 7.502888 6.698216 8.524439 6.676293 6.502253 17 H 2.980084 4.194715 5.483575 5.427358 4.144469 18 H 5.374089 5.902651 7.513292 6.616473 5.570074 19 H 7.292203 5.253435 7.046737 4.654497 5.561306 20 H 5.834477 3.172197 4.793153 2.547688 4.138032 21 H 4.008543 2.224135 3.195349 2.822578 3.812349 22 H 3.327235 5.840482 6.212341 7.044806 6.770370 23 H 3.308658 5.356122 6.231608 6.472075 6.000573 24 H 4.038851 5.149519 5.838829 5.961236 6.298584 25 H 3.325241 5.076726 4.552863 6.355175 6.339828 26 H 4.042296 4.183835 3.834749 5.054038 5.797239 27 H 3.298037 3.797396 2.889146 5.106791 5.129121 28 H 1.088456 5.151528 5.121348 6.908966 5.468060 29 H 1.087151 3.849599 3.750602 5.716152 3.947449 30 H 1.087958 4.461103 4.994461 6.192789 4.349963 31 H 5.283954 2.453344 1.088681 3.194822 3.289279 32 H 3.713865 2.511637 1.085730 4.019405 3.309907 33 H 4.715495 2.502409 1.086838 3.286499 4.046408 34 H 6.607011 2.461020 3.145839 1.088668 3.327794 35 H 6.231641 2.512661 3.343342 1.088395 4.028620 36 H 6.349317 2.518299 4.011608 1.086191 3.222926 37 H 5.294033 2.475335 3.269747 3.276634 1.088233 38 H 4.872561 2.502365 4.043410 3.271559 1.087955 39 H 3.738606 2.504618 3.342069 4.029736 1.086817 40 H 8.092308 7.234999 9.032933 7.053873 7.266201 41 H 7.511782 7.249036 9.033369 7.451663 6.911415 42 H 8.061340 6.839706 8.708193 6.660796 6.466419 16 17 18 19 20 16 C 0.000000 17 H 4.566043 0.000000 18 H 2.617900 2.433296 0.000000 19 H 2.584999 4.852596 4.117429 0.000000 20 H 4.551407 4.275629 4.852082 2.441429 0.000000 21 H 6.144057 3.713500 5.391262 4.638931 2.424720 22 H 7.430083 3.875830 5.632128 7.220313 6.004821 23 H 5.747590 2.438708 3.897914 5.840610 5.048214 24 H 6.356110 3.641544 5.090188 5.781641 4.573966 25 H 9.182651 5.297996 7.548174 8.312270 6.362394 26 H 8.494259 5.245121 7.311224 7.207478 5.078116 27 H 9.085469 5.301779 7.624716 7.932828 5.740758 28 H 8.304581 3.761227 6.061529 8.204524 6.767401 29 H 8.055184 3.658053 6.028197 7.686856 6.078912 30 H 6.872454 2.335710 4.580794 6.991679 5.863889 31 H 9.125403 6.348231 8.261316 7.551538 5.350377 32 H 8.890730 5.376252 7.574737 7.673902 5.516215 33 H 8.906604 5.928289 7.977590 7.271808 4.887961 34 H 7.551525 6.333788 7.536370 5.520093 3.577056 35 H 6.992631 5.812403 7.025682 4.789589 2.512517 36 H 5.857940 5.322658 6.118996 3.781029 2.077427 37 H 7.305763 5.223165 6.548036 6.245297 4.830175 38 H 5.586740 3.892505 4.869363 4.797798 3.807894 39 H 6.836871 3.867184 5.501508 6.232405 4.889342 40 H 1.079288 5.204197 3.363264 2.594348 4.727482 41 H 1.077694 4.532293 2.224457 3.623544 5.393248 42 H 1.079332 5.185965 3.339080 2.649638 4.762933 21 22 23 24 25 21 H 0.000000 22 H 4.271665 0.000000 23 H 3.901256 1.747892 0.000000 24 H 3.183262 1.750110 1.756142 0.000000 25 H 3.987390 2.885347 4.153576 3.479616 0.000000 26 H 2.760121 3.483522 4.308150 3.139912 1.749378 27 H 3.343032 4.149478 4.914113 4.297505 1.748545 28 H 4.821786 3.139025 3.540647 4.281962 3.141565 29 H 4.237229 4.306789 4.332680 4.906146 3.663708 30 H 4.416766 3.695807 3.204326 4.333469 4.318068 31 H 4.098916 7.299514 7.273047 6.894738 5.566143 32 H 3.699162 5.952110 6.093429 5.890337 4.177787 33 H 3.082368 6.044144 6.277907 5.595879 4.120882 34 H 3.797654 7.976023 7.473816 6.972881 7.020587 35 H 2.629491 6.877671 6.460189 5.665279 6.105894 36 H 3.253526 7.369439 6.557303 6.175935 7.067483 37 H 4.624316 7.771163 7.072194 7.299285 7.088273 38 H 4.061805 6.987532 5.967337 6.382649 6.964533 39 H 4.209546 6.478240 5.767739 6.285737 6.085050 40 H 6.411084 7.603742 5.986711 6.393877 9.445426 41 H 6.713944 7.457475 5.723238 6.589544 9.416707 42 H 6.580497 8.295659 6.627188 7.202645 9.851703 26 27 28 29 30 26 H 0.000000 27 H 1.756424 0.000000 28 H 4.287979 3.538969 0.000000 29 H 4.305957 3.160359 1.749292 0.000000 30 H 4.924915 4.325030 1.748320 1.752618 0.000000 31 H 4.830200 3.853253 6.065360 4.576624 5.872804 32 H 3.897388 2.541549 4.391862 2.959839 4.435756 33 H 3.175355 2.463083 5.371505 4.267149 5.492781 34 H 5.753127 5.601633 7.581828 6.240596 6.905581 35 H 4.609133 4.960740 7.132616 6.118822 6.607030 36 H 5.785086 5.958019 7.373983 6.231836 6.444733 37 H 6.505629 5.713107 6.315771 4.684580 5.290438 38 H 6.361736 5.913734 5.954613 4.599050 4.609816 39 H 5.849128 4.976852 4.755532 3.183537 3.607976 40 H 8.666740 9.447208 8.848944 8.708056 7.539522 41 H 8.914522 9.433199 8.239236 8.117948 6.769060 42 H 9.093224 9.587805 8.933188 8.499124 7.421386 31 32 33 34 35 31 H 0.000000 32 H 1.749150 0.000000 33 H 1.750485 1.758250 0.000000 34 H 2.908694 4.155907 3.444161 0.000000 35 H 3.597931 4.357848 3.216422 1.748083 0.000000 36 H 4.160063 4.901274 4.325536 1.745176 1.764681 37 H 3.098342 3.549815 4.279137 3.170822 4.305154 38 H 4.269746 4.330907 4.912438 3.651309 4.253496 39 H 3.650577 3.199265 4.339649 4.318449 4.906775 40 H 9.664277 9.457603 9.303246 7.964739 7.219532 41 H 9.674839 9.285820 9.461229 8.332646 7.813771 42 H 9.195722 9.128578 9.159713 7.429115 7.073036 36 37 38 39 40 36 H 0.000000 37 H 3.478529 0.000000 38 H 3.054928 1.750082 0.000000 39 H 4.246116 1.750843 1.757959 0.000000 40 H 6.237242 8.077817 6.399078 7.657514 0.000000 41 H 6.690312 7.753793 6.005082 7.091474 1.762484 42 H 5.741581 7.146768 5.466347 6.885224 1.774509 41 42 41 H 0.000000 42 H 1.763136 0.000000 Interatomic angles: C1-C2-N3=121.5089 C2-N3-C4=119.4714 N3-C4-C5=121.4246 C2-C1-C6=120.8343 C1-C6-C7=122.8505 C6-C7-Si8=117.491 C7-Si8-C9=109.1083 C7-Si8-C10=107.7228 C9-Si8-C10=107.1183 C7-Si8-C11=112.3015 C9-Si8-C11=110.049 C10-Si8-C11=110.3767 C6-C7-Si12=108.8359 Si8-C7-Si12=125.7506 C7-Si12-C13=110.7093 C7-Si12-C14=109.104 C13-Si12-C14=108.3151 C7-Si12-C15=108.9773 C13-Si12-C15=110.5916 C14-Si12-C15=109.1118 C2-N3-C16=121.0721 C4-N3-C16=119.4548 C2-C1-H17=118.4796 C6-C1-H17=120.6732 C1-C2-H18=121.6358 N3-C2-H18=116.8522 N3-C4-H19=116.5881 C5-C4-H19=121.9855 C4-C5-H20=118.8001 C6-C7-H21=105.9773 Si8-C7-H21=103.3051 Si12-C7-H21= 88.8909 Si8-C9-H22=109.0838 Si8-C9-H23=114.5229 H22-C9-H23=107.0202 Si8-C9-H24=111.1106 H22-C9-H24=107.0096 H23-C9-H24=107.7595 Si8-C10-H25=109.1253 Si8-C10-H26=111.6223 H25-C10-H26=106.9415 Si8-C10-H27=113.7636 H25-C10-H27=107.1811 H26-C10-H27=107.8975 Si8-C11-H28=109.439 Si8-C11-H29=112.0915 H28-C11-H29=107.0368 Si8-C11-H30=113.6764 H28-C11-H30=106.8934 H29-C11-H30=107.3676 Si12-C13-H31=108.6619 Si12-C13-H32=113.167 H31-C13-H32=107.1094 Si12-C13-H33=112.4009 H31-C13-H33=107.1488 H32-C13-H33=108.0544 Si12-C14-H34=108.7352 Si12-C14-H35=112.5827 H34-C14-H35=106.8264 Si12-C14-H36=113.1346 H34-C14-H36=106.7259 H35-C14-H36=108.4859 Si12-C15-H37=110.0456 Si12-C15-H38=112.0781 H37-C15-H38=107.0653 Si12-C15-H39=112.3107 H37-C15-H39=107.214 H38-C15-H39=107.8684 N3-C16-H40=109.0762 N3-C16-H41=108.824 H40-C16-H41=109.5923 N3-C16-H42=109.0864 H40-C16-H42=110.5825 H41-C16-H42=109.6491 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.467962 -0.939860 0.679948 2 6 0 2.828541 -0.973315 0.769847 3 7 0 3.601594 -0.170365 0.020167 4 6 0 3.024341 0.684850 -0.847566 5 6 0 1.672028 0.762128 -0.973766 6 6 0 0.826461 -0.041322 -0.185384 7 6 0 -0.661995 0.003797 -0.352793 8 14 0 -1.634978 -1.650032 -0.129565 9 6 0 -0.627103 -3.064665 -0.869155 10 6 0 -3.222212 -1.519708 -1.129121 11 6 0 -2.025756 -2.011400 1.678105 12 14 0 -1.300749 1.782869 0.151806 13 6 0 -3.175347 1.860688 0.078875 14 6 0 -0.607721 3.052844 -1.056515 15 6 0 -0.688786 2.183779 1.885089 16 6 0 5.091866 -0.217091 0.124640 17 1 0 0.901048 -1.598400 1.298430 18 1 0 3.330230 -1.646048 1.431591 19 1 0 3.683505 1.289984 -1.433393 20 1 0 1.260071 1.439619 -1.688634 21 1 0 -0.839839 0.261318 -1.403579 22 1 0 -1.243120 -3.961539 -0.901611 23 1 0 0.271255 -3.316134 -0.314037 24 1 0 -0.333270 -2.842957 -1.893494 25 1 0 -3.713498 -2.491008 -1.146560 26 1 0 -3.023352 -1.246244 -2.163705 27 1 0 -3.934254 -0.807874 -0.727350 28 1 0 -2.582143 -2.944218 1.748965 29 1 0 -2.643913 -1.237046 2.125491 30 1 0 -1.141725 -2.122358 2.302467 31 1 0 -3.491004 2.877035 0.308279 32 1 0 -3.658325 1.206207 0.798038 33 1 0 -3.561782 1.620168 -0.908056 34 1 0 -1.084754 4.012835 -0.866634 35 1 0 -0.814070 2.798305 -2.094413 36 1 0 0.461653 3.207869 -0.945985 37 1 0 -1.045594 3.165983 2.188758 38 1 0 0.397525 2.207728 1.939875 39 1 0 -1.044268 1.469982 2.623532 40 1 0 5.505826 -0.459384 -0.842207 41 1 0 5.366859 -0.978063 0.836486 42 1 0 5.452284 0.742725 0.461998 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5357322 0.3102861 0.2347756 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1419.1894376856 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.66478671 A.U. after 11 cycles Convg = 0.6938D-08 -V/T = 2.0050 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000495173 0.010143966 -0.000867990 2 6 0.000208861 -0.000474539 -0.000174244 3 7 -0.000163645 0.000153547 0.000344364 4 6 -0.000073546 0.000172208 -0.000466175 5 6 0.000362408 -0.000930088 0.002152035 6 6 -0.002025477 -0.013486220 -0.001100341 7 6 0.018918783 0.000300497 0.000153007 8 14 0.000292433 0.005528384 -0.002213228 9 6 0.000806746 0.000272979 0.000618818 10 6 0.000009751 -0.000409735 0.000169918 11 6 0.000064500 -0.000510837 0.000425026 12 14 -0.017597038 0.012032934 -0.002852432 13 6 0.001144778 -0.001102132 0.000388268 14 6 0.000498976 -0.000433517 0.000526611 15 6 0.001995181 0.001310387 -0.000425532 16 6 -0.000012118 0.000024281 -0.000063541 17 1 0.000027952 0.000172593 0.000022822 18 1 -0.000008122 0.000131027 -0.000030015 19 1 0.000009966 -0.000208533 0.000019563 20 1 -0.001631300 -0.001895179 0.001871700 21 1 -0.002176847 -0.012950887 0.004063034 22 1 0.000050690 0.000266148 -0.000195476 23 1 -0.000038056 -0.000087579 -0.000077339 24 1 -0.000068789 -0.000119286 0.000067826 25 1 0.000088737 0.000008086 -0.000035154 26 1 0.000053108 -0.000123717 -0.000143363 27 1 -0.000270891 0.000544847 0.000014386 28 1 -0.000261797 0.000093687 -0.000025376 29 1 0.000789066 0.000414817 -0.000075850 30 1 0.000086865 0.000080357 0.000040356 31 1 0.000033643 0.000015224 -0.000025380 32 1 -0.000745611 -0.000293653 0.000591375 33 1 0.000079902 0.000231582 -0.000387056 34 1 -0.000684720 -0.000214295 -0.000476159 35 1 0.000629449 -0.000080073 -0.000022794 36 1 0.000934446 0.001921721 -0.001844235 37 1 -0.000317369 0.000566918 0.000309609 38 1 -0.000161531 -0.000106293 0.000089802 39 1 -0.000343584 -0.000962911 -0.000401336 40 1 0.000002277 -0.000001768 0.000008751 41 1 -0.000002958 0.000004347 0.000009669 42 1 -0.000009950 0.000000708 0.000016078 ------------------------------------------------------------------- Cartesian Forces: Max 0.018918783 RMS 0.003305837 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.003688( 1) 3 N 2 0.000739( 2) 1 0.015952( 42) 4 C 3 -0.002885( 3) 2 0.005421( 43) 1 -0.016053( 82) 0 5 C 4 -0.004082( 4) 3 -0.000820( 44) 2 -0.006048( 83) 0 6 C 1 0.002852( 5) 2 0.019368( 45) 3 -0.016638( 84) 0 7 C 6 0.001699( 6) 1 -0.013864( 46) 2 -0.007370( 85) 0 8 Si 7 -0.003460( 7) 6 0.010528( 47) 1 0.014834( 86) 0 9 C 8 -0.000228( 8) 7 -0.002174( 48) 6 -0.000407( 87) 0 10 C 8 -0.000055( 9) 7 0.000225( 49) 6 -0.001383( 88) 0 11 C 8 -0.000562( 10) 7 -0.003368( 50) 6 0.000610( 89) 0 12 Si 7 0.005620( 11) 6 0.022244( 51) 1 -0.072599( 90) 0 13 C 12 -0.000606( 12) 7 -0.003062( 52) 6 -0.001665( 91) 0 14 C 12 0.000752( 13) 7 0.011958( 53) 6 0.003888( 92) 0 15 C 12 -0.000065( 14) 7 0.002386( 54) 6 -0.000325( 93) 0 16 C 3 -0.000029( 15) 2 -0.000076( 55) 1 -0.000052( 94) 0 17 H 1 -0.000035( 16) 2 -0.000014( 56) 3 0.000306( 95) 0 18 H 2 -0.000010( 17) 1 -0.000059( 57) 6 -0.000225( 96) 0 19 H 4 0.000023( 18) 3 -0.000022( 58) 2 0.000376( 97) 0 20 H 5 -0.002245( 19) 4 -0.001987( 59) 3 0.003422( 98) 0 21 H 7 0.003970( 20) 6 -0.010461( 60) 1 0.024209( 99) 0 22 H 9 -0.000078( 21) 8 -0.000668( 61) 7 -0.000019( 100) 0 23 H 9 -0.000065( 22) 8 0.000151( 62) 7 0.000139( 101) 0 24 H 9 0.000022( 23) 8 0.000312( 63) 7 -0.000023( 102) 0 25 H 10 -0.000048( 24) 8 0.000167( 64) 7 -0.000032( 103) 0 26 H 10 0.000092( 25) 8 0.000331( 65) 7 0.000126( 104) 0 27 H 10 0.000349( 26) 8 -0.000939( 66) 7 -0.000367( 105) 0 28 H 11 0.000143( 27) 8 0.000485( 67) 7 0.000085( 106) 0 29 H 11 0.000526( 28) 8 -0.001331( 68) 7 -0.000615( 107) 0 30 H 11 0.000023( 29) 8 -0.000092( 69) 7 0.000215( 108) 0 31 H 13 0.000037( 30) 12 0.000030( 70) 7 0.000041( 109) 0 32 H 13 0.000439( 31) 12 -0.001713( 71) 7 -0.000603( 110) 0 33 H 13 0.000010( 32) 12 0.000865( 72) 7 -0.000341( 111) 0 34 H 14 -0.000279( 33) 12 -0.001539( 73) 7 -0.000628( 112) 0 35 H 14 0.000377( 34) 12 0.000996( 74) 7 0.000309( 113) 0 36 H 14 -0.001455( 35) 12 0.001992( 75) 7 -0.004182( 114) 0 37 H 15 0.000236( 36) 12 0.001396( 76) 7 -0.000077( 115) 0 38 H 15 0.000080( 37) 12 -0.000012( 77) 7 -0.000376( 116) 0 39 H 15 0.000401( 38) 12 -0.002027( 78) 7 0.000510( 117) 0 40 H 16 0.000005( 39) 3 0.000015( 79) 2 0.000002( 118) 0 41 H 16 0.000006( 40) 3 0.000017( 80) 2 -0.000009( 119) 0 42 H 16 0.000002( 41) 3 0.000034( 81) 2 0.000017( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.072599292 RMS 0.008484728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 2 out of a maximum of 130 on scan point 4 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 Trust test= 9.57D-01 RLast= 5.02D-02 DXMaxT set to 7.07D-02 Maximum step size ( 0.071) exceeded in linear search. -- Step size scaled by 0.707 Quartic linear search produced a step of 1.41421. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57750 0.00369 -0.00021 0.00000 -0.00021 2.57730 r2 2.53840 0.00074 -0.00034 0.00000 -0.00034 2.53806 r3 2.54768 -0.00288 -0.00053 0.00000 -0.00053 2.54715 r4 2.57076 -0.00408 0.00012 0.00000 0.00012 2.57088 r5 2.65080 0.00285 0.00086 0.00000 0.00086 2.65167 r6 2.83179 0.00170 0.00204 0.00000 0.00204 2.83384 r7 3.65049 -0.00346 -0.00037 0.00000 -0.00037 3.65011 r8 3.56753 -0.00023 0.00051 0.00000 0.00051 3.56804 r9 3.55319 -0.00005 0.00024 0.00000 0.00024 3.55343 r10 3.56100 -0.00056 -0.00014 0.00000 -0.00014 3.56086 r11 3.69717 0.00562 0.00424 0.00000 0.00424 3.70141 r12 3.54820 -0.00061 0.00009 0.00000 0.00009 3.54830 r13 3.56210 0.00075 0.00069 0.00000 0.00069 3.56279 r14 3.55525 -0.00006 0.00000 0.00000 0.00000 3.55524 r15 2.82450 -0.00003 -0.00010 0.00000 -0.00010 2.82440 r16 2.01554 -0.00004 -0.00024 0.00000 -0.00024 2.01530 r17 2.01959 -0.00001 0.00000 0.00000 0.00000 2.01959 r18 2.02110 0.00002 0.00002 0.00000 0.00002 2.02113 r19 2.01745 -0.00225 -0.00147 0.00000 -0.00147 2.01598 r20 2.07190 0.00397 0.00189 0.00000 0.00189 2.07379 r21 2.05704 -0.00008 0.00004 0.00000 0.00004 2.05708 r22 2.05141 -0.00006 -0.00040 0.00000 -0.00040 2.05101 r23 2.05691 0.00002 0.00009 0.00000 0.00009 2.05700 r24 2.05719 -0.00005 0.00005 0.00000 0.00005 2.05724 r25 2.05684 0.00009 0.00006 0.00000 0.00006 2.05691 r26 2.04853 0.00035 -0.00042 0.00000 -0.00042 2.04811 r27 2.05688 0.00014 0.00003 0.00000 0.00003 2.05692 r28 2.05442 0.00053 0.00005 0.00000 0.00005 2.05447 r29 2.05594 0.00002 -0.00001 0.00000 -0.00001 2.05593 r30 2.05731 0.00004 0.00002 0.00000 0.00002 2.05733 r31 2.05173 0.00044 -0.00007 0.00000 -0.00007 2.05166 r32 2.05383 0.00001 -0.00018 0.00000 -0.00018 2.05365 r33 2.05728 -0.00028 0.00017 0.00000 0.00017 2.05745 r34 2.05677 0.00038 0.00004 0.00000 0.00004 2.05680 r35 2.05260 -0.00145 -0.00085 0.00000 -0.00085 2.05175 r36 2.05646 0.00024 -0.00011 0.00000 -0.00011 2.05636 r37 2.05594 0.00008 0.00029 0.00000 0.00029 2.05622 r38 2.05379 0.00040 0.00003 0.00000 0.00003 2.05382 r39 2.03956 0.00001 0.00001 0.00000 0.00001 2.03957 r40 2.03655 0.00001 0.00000 0.00000 0.00000 2.03654 r41 2.03964 0.00000 0.00000 0.00000 0.00000 2.03964 a1 2.12073 0.01595 -0.00019 0.00000 -0.00019 2.12054 a2 2.08517 0.00542 -0.00093 0.00000 -0.00093 2.08424 a3 2.11926 -0.00082 0.00075 0.00000 0.00075 2.12001 a4 2.10896 0.01937 0.00181 0.00000 0.00181 2.11077 a5 2.14415 -0.01386 -0.00353 0.00000 -0.00353 2.14061 a6 2.05060 0.01053 0.00279 0.00000 0.00279 2.05339 a7 1.90430 -0.00217 0.00165 0.00000 0.00165 1.90595 a8 1.88012 0.00023 0.00231 0.00000 0.00231 1.88243 a9 1.96003 -0.00337 -0.00069 0.00000 -0.00069 1.95934 a10 1.89954 0.02224 0.01288 0.00000 0.01288 1.91242 a11 1.93224 -0.00306 -0.00025 0.00000 -0.00025 1.93199 a12 1.90422 0.01196 0.01337 0.00000 0.01337 1.91760 a13 1.90201 0.00239 -0.00379 0.00000 -0.00379 1.89822 a14 2.11311 -0.00008 0.00049 0.00000 0.00049 2.11360 a15 2.06786 -0.00001 -0.00137 0.00000 -0.00137 2.06649 a16 2.12294 -0.00006 -0.00016 0.00000 -0.00016 2.12278 a17 2.03485 -0.00002 0.00006 0.00000 0.00006 2.03490 a18 2.07345 -0.00199 -0.00232 0.00000 -0.00232 2.07113 a19 1.84965 -0.01046 -0.00544 0.00000 -0.00544 1.84421 a20 1.90387 -0.00067 -0.00139 0.00000 -0.00139 1.90248 a21 1.99880 0.00015 0.00317 0.00000 0.00317 2.00197 a22 1.93925 0.00031 -0.00105 0.00000 -0.00105 1.93819 a23 1.90460 0.00017 -0.00144 0.00000 -0.00144 1.90316 a24 1.94818 0.00033 0.00030 0.00000 0.00030 1.94848 a25 1.98555 -0.00094 0.00123 0.00000 0.00123 1.98678 a26 1.91007 0.00048 0.00008 0.00000 0.00008 1.91015 a27 1.95637 -0.00133 -0.00125 0.00000 -0.00125 1.95511 a28 1.98403 -0.00009 0.00134 0.00000 0.00134 1.98536 a29 1.89651 0.00003 -0.00152 0.00000 -0.00152 1.89498 a30 1.97514 -0.00171 0.00057 0.00000 0.00057 1.97571 a31 1.96177 0.00087 0.00081 0.00000 0.00081 1.96258 a32 1.89779 -0.00154 -0.00472 0.00000 -0.00472 1.89307 a33 1.96494 0.00100 0.00157 0.00000 0.00157 1.96651 a34 1.97457 0.00199 0.00386 0.00000 0.00386 1.97843 a35 1.92066 0.00140 0.00205 0.00000 0.00205 1.92271 a36 1.95613 -0.00001 -0.00080 0.00000 -0.00080 1.95533 a37 1.96019 -0.00203 -0.00146 0.00000 -0.00146 1.95873 a38 1.90374 0.00002 0.00004 0.00000 0.00004 1.90378 a39 1.89934 0.00002 -0.00007 0.00000 -0.00007 1.89927 a40 1.90392 0.00003 -0.00003 0.00000 -0.00003 1.90389 d1 -0.00626 -0.01605 -0.00250 0.00000 -0.00250 -0.00876 d2 0.01014 -0.00605 0.00310 0.00000 0.00310 0.01324 d3 -0.02203 -0.01664 -0.00657 0.00000 -0.00657 -0.02859 d4 3.10609 -0.00737 -0.00508 0.00000 -0.00508 3.10101 d6 5.61933 -0.00041 -0.00421 0.00000 -0.00421 5.61513 d7 3.59545 -0.00138 -0.00069 0.00000 -0.00069 3.59475 d8 1.47056 0.00061 -0.00178 0.00000 -0.00178 1.46878 d10 3.21208 -0.00167 0.00798 0.00000 0.00798 3.22005 d11 1.13323 0.00389 0.01024 0.00000 0.01024 1.14347 d12 5.33867 -0.00033 0.00589 0.00000 0.00589 5.34456 d13 3.14373 -0.00005 -0.00058 0.00000 -0.00058 3.14314 d14 3.14221 0.00031 0.00078 0.00000 0.00078 3.14299 d15 3.13119 -0.00023 -0.00321 0.00000 -0.00321 3.12798 d16 3.15996 0.00038 0.00317 0.00000 0.00317 3.16313 d17 3.16371 0.00342 0.00609 0.00000 0.00609 3.16981 d18 3.74166 0.02421 0.04796 0.00000 0.04796 3.78962 d19 3.31258 -0.00002 0.00455 0.00000 0.00455 3.31712 d20 1.22018 0.00014 0.00360 0.00000 0.00360 1.22378 d21 5.36744 -0.00002 0.00254 0.00000 0.00254 5.36998 d22 2.98956 -0.00003 -0.00396 0.00000 -0.00396 2.98560 d23 0.93036 0.00013 -0.00282 0.00000 -0.00282 0.92754 d24 5.07739 -0.00037 -0.00436 0.00000 -0.00436 5.07303 d25 3.13051 0.00009 0.00385 0.00000 0.00385 3.13436 d26 1.06070 -0.00061 0.00462 0.00000 0.00462 1.06532 d27 5.21481 0.00022 0.00527 0.00000 0.00527 5.22008 d28 3.19854 0.00004 0.00048 0.00000 0.00048 3.19902 d29 1.12448 -0.00060 0.00116 0.00000 0.00116 1.12564 d30 5.26524 -0.00034 -0.00024 0.00000 -0.00024 5.26500 d31 2.99134 -0.00063 -0.00679 0.00000 -0.00679 2.98455 d32 0.92886 0.00031 -0.00419 0.00000 -0.00419 0.92467 d33 5.05753 -0.00418 -0.01032 0.00000 -0.01032 5.04721 d34 3.15444 -0.00008 -0.00076 0.00000 -0.00076 3.15368 d35 1.07716 -0.00038 -0.00208 0.00000 -0.00208 1.07508 d36 5.23761 0.00051 0.00044 0.00000 0.00044 5.23805 d37 2.11316 0.00000 0.00092 0.00000 0.00092 2.11407 d38 6.31030 -0.00001 0.00093 0.00000 0.00093 6.31123 d39 4.22295 0.00002 0.00100 0.00000 0.00100 4.22396 d5 5.74463 0.01483 0.03895 0.00000 0.03895 5.78358 d9 2.09440 -0.07260 0.00000 0.00000 0.00000 2.09440 Item Value Threshold Converged? Maximum Force 0.024209 0.002500 NO RMS Force 0.005320 0.001667 NO Maximum Displacement 0.047958 0.010000 NO RMS Displacement 0.006482 0.006667 YES Predicted change in Energy=-2.098679D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.363847( 1) 3 3 N 2 1.343084( 2) 1 121.498( 42) 4 4 C 3 1.347895( 3) 2 119.418( 43) 1 -0.502( 82) 0 5 5 C 4 1.360451( 4) 3 121.467( 44) 2 0.758( 83) 0 6 6 C 1 1.403201( 5) 2 120.938( 45) 3 -1.638( 84) 0 7 7 C 6 1.499602( 6) 1 122.648( 46) 2 177.675( 85) 0 8 8 Si 7 1.931556( 7) 6 117.651( 47) 1 331.375( 86) 0 9 9 C 8 1.888126( 8) 7 109.203( 48) 6 321.723( 87) 0 10 10 C 8 1.880395( 9) 7 107.855( 49) 6 205.964( 88) 0 11 11 C 8 1.884326( 10) 7 112.262( 50) 6 84.155( 89) 0 12 12 Si 7 1.958700( 11) 6 109.574( 51) 1 120.000( 90) 0 13 13 C 12 1.877678( 12) 7 110.695( 52) 6 184.495( 91) 0 14 14 C 12 1.885350( 13) 7 109.870( 53) 6 65.516( 92) 0 15 15 C 12 1.881353( 14) 7 108.760( 54) 6 306.221( 93) 0 16 16 C 3 1.494608( 15) 2 121.100( 55) 1 180.089( 94) 0 17 17 H 1 1.066451( 16) 2 118.401( 56) 3 180.080( 95) 0 18 18 H 2 1.068720( 17) 1 121.626( 57) 6 179.220( 96) 0 19 19 H 4 1.069535( 18) 3 116.591( 58) 2 181.234( 97) 0 20 20 H 5 1.066808( 19) 4 118.667( 59) 3 181.617( 98) 0 21 21 H 7 1.097400( 20) 6 105.666( 60) 1 217.129( 99) 0 22 22 H 9 1.088559( 21) 8 109.004( 61) 7 190.057(100) 0 23 23 H 9 1.085347( 22) 8 114.705( 62) 7 70.117(101) 0 24 24 H 9 1.088519( 23) 8 111.050( 63) 7 307.677(102) 0 25 25 H 10 1.088646( 24) 8 109.043( 64) 7 171.062(103) 0 26 26 H 10 1.088469( 25) 8 111.640( 65) 7 53.144(104) 0 27 27 H 10 1.083815( 26) 8 113.834( 66) 7 290.663(105) 0 28 28 H 11 1.088474( 27) 8 109.443( 67) 7 179.585(106) 0 29 29 H 11 1.087180( 28) 8 112.020( 68) 7 61.038(107) 0 30 30 H 11 1.087952( 29) 8 113.753( 69) 7 299.088(108) 0 31 31 H 13 1.088690( 30) 12 108.575( 70) 7 183.290(109) 0 32 32 H 13 1.085690( 31) 12 113.200( 71) 7 64.494(110) 0 33 33 H 13 1.086743( 32) 12 112.448( 72) 7 301.662(111) 0 34 34 H 14 1.088756( 33) 12 108.465( 73) 7 171.002(112) 0 35 35 H 14 1.088414( 34) 12 112.673( 74) 7 52.979(113) 0 36 36 H 14 1.085740( 35) 12 113.356( 75) 7 289.184(114) 0 37 37 H 15 1.088177( 36) 12 110.163( 76) 7 180.692(115) 0 38 38 H 15 1.088107( 37) 12 112.032( 77) 7 61.598(116) 0 39 39 H 15 1.086835( 38) 12 112.227( 78) 7 300.118(117) 0 40 40 H 16 1.079292( 39) 3 109.079( 79) 2 121.128(118) 0 41 41 H 16 1.077692( 40) 3 108.820( 80) 2 361.607(119) 0 42 42 H 16 1.079333( 41) 3 109.085( 81) 2 242.015(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.363847 3 7 0 1.145193 0.000000 2.065564 4 6 0 2.323108 -0.010281 1.410405 5 6 0 2.379783 -0.005329 0.051144 6 6 0 1.203065 0.034408 -0.721403 7 6 0 1.249793 -0.015500 -2.219446 8 14 0 -0.181037 -0.939285 -3.130631 9 6 0 -0.657390 -2.475512 -2.141636 10 6 0 0.481759 -1.539907 -4.784669 11 6 0 -1.689947 0.159533 -3.388457 12 14 0 2.112445 1.604549 -2.903391 13 6 0 2.065951 1.639238 -4.780172 14 6 0 3.920399 1.641770 -2.370042 15 6 0 1.230966 3.106209 -2.191002 16 6 0 1.134821 -0.001986 3.560134 17 1 0 -0.938090 0.001307 -0.507252 18 1 0 -0.909898 -0.013629 1.924260 19 1 0 3.206187 -0.030417 2.013456 20 1 0 3.335612 -0.040324 -0.421345 21 1 0 2.131534 -0.619502 -2.468449 22 1 0 -1.331972 -3.086466 -2.738825 23 1 0 -1.161081 -2.271951 -1.202042 24 1 0 0.216532 -3.086809 -1.923808 25 1 0 -0.254260 -2.196930 -5.244829 26 1 0 1.394075 -2.121250 -4.664315 27 1 0 0.684969 -0.742961 -5.490530 28 1 0 -2.462450 -0.402374 -3.910258 29 1 0 -1.461215 1.029295 -3.999321 30 1 0 -2.132243 0.520924 -2.462493 31 1 0 2.603990 2.520959 -5.124161 32 1 0 1.059323 1.702366 -5.181965 33 1 0 2.552136 0.774242 -5.223362 34 1 0 4.416610 2.459446 -2.890204 35 1 0 4.454490 0.730840 -2.633855 36 1 0 4.052163 1.824455 -1.307923 37 1 0 1.685147 4.020945 -2.566645 38 1 0 1.294833 3.140022 -1.105297 39 1 0 0.179188 3.133156 -2.463483 40 1 0 1.660355 -0.875177 3.915412 41 1 0 0.112782 -0.031870 3.900668 42 1 0 1.610259 0.898666 3.917546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363847 0.000000 3 N 2.361784 1.343084 0.000000 4 C 2.717752 2.323597 1.347895 0.000000 5 C 2.380338 2.717827 2.362652 1.360451 0.000000 6 C 1.403201 2.407658 2.787780 2.408547 1.408216 7 C 2.547187 3.795024 4.286314 3.785214 2.536249 8 Si 3.273512 4.595146 5.444409 5.268282 4.189721 9 C 3.338701 4.341513 5.203652 5.251450 4.487149 10 C 5.049402 6.356702 7.052457 6.641481 5.416873 11 C 3.789857 5.046362 6.148969 6.257997 5.331110 12 Si 3.932770 5.024572 5.310429 4.610953 3.375271 13 C 5.459423 6.686122 7.099225 6.411731 5.113190 14 C 4.866419 5.657461 5.483773 4.424069 3.308863 15 C 3.995535 4.878603 5.270127 4.886248 4.003582 16 C 3.736627 2.472145 1.494608 2.456304 3.723299 17 H 1.066451 2.093090 3.310506 3.783246 3.364540 18 H 2.128586 1.068720 2.059988 3.273589 3.785582 19 H 3.786102 3.271475 2.061876 1.069535 2.129376 20 H 3.362360 3.783496 3.314254 2.093174 1.066808 21 H 3.319708 4.428737 4.681231 3.931076 2.605222 22 H 4.336079 5.303993 6.224530 6.327609 5.572653 23 H 2.820421 3.618515 4.599772 4.907097 4.386999 24 H 3.643668 4.514859 5.128927 5.001966 4.251542 25 H 5.692045 6.968913 7.760593 7.464342 6.307822 26 H 5.310271 6.540786 7.060659 6.497808 5.261587 27 H 5.582749 6.928467 7.606467 7.130443 5.841802 28 H 4.638500 5.834531 6.991956 7.166921 6.268778 29 H 4.380544 5.653156 6.680991 6.683334 5.677146 30 H 3.298741 4.411201 5.613933 5.927197 5.191694 31 H 6.276386 7.431705 7.757284 7.013317 5.763348 32 H 5.556346 6.846012 7.445274 6.927457 5.660854 33 H 5.864841 7.106629 7.463738 6.683921 5.334590 34 H 5.823110 6.606987 6.427339 5.383080 4.344573 35 H 5.226261 6.029779 5.793972 4.631208 3.472114 36 H 4.632421 5.185270 4.812435 3.707452 2.827018 37 H 5.059188 5.869965 6.157670 5.698658 4.852445 38 H 3.571836 4.199167 4.465030 4.160591 3.522458 39 H 3.989677 4.949467 5.591252 5.429972 4.584327 40 H 4.342023 3.167522 2.110276 2.731729 4.025764 41 H 3.902429 2.539527 2.105825 3.329778 4.467531 42 H 4.329861 3.149906 2.110385 2.760451 4.044556 6 7 8 9 10 6 C 0.000000 7 C 1.499602 0.000000 8 Si 2.944180 1.931556 0.000000 9 C 3.431917 3.113689 1.888126 0.000000 10 C 4.416886 3.081244 1.880395 3.026325 0.000000 11 C 3.936795 3.168485 1.884326 3.092604 3.090924 12 Si 2.837848 1.958700 3.432606 4.989905 4.010729 13 C 4.449006 3.156199 3.797199 5.595501 3.551992 14 C 3.561674 3.146643 4.905315 6.161196 5.270459 15 C 3.405357 3.121896 4.386648 5.892702 5.373529 16 C 4.282236 5.780739 6.883048 6.468426 8.510431 17 H 2.152092 2.778259 2.887899 2.980711 4.763152 18 H 3.386215 4.672747 5.190376 4.759847 7.019684 19 H 3.390598 4.663171 6.225830 6.178229 7.477672 20 H 2.154849 2.753983 4.529368 4.983333 5.425110 21 H 2.083704 1.097400 2.426671 3.365959 2.988943 22 H 4.498473 4.045503 2.467499 1.088559 3.141169 23 H 3.337588 3.455285 2.540855 1.085347 4.008744 24 H 3.487266 3.253916 2.495264 1.088519 3.263094 25 H 5.250147 4.021661 2.461070 3.141644 1.088646 26 H 4.497766 3.229920 2.496037 3.270767 1.088469 27 H 4.859763 3.398267 2.521434 4.002343 1.083815 28 H 4.878071 4.097471 2.470008 3.268665 3.275201 29 H 4.339693 3.407216 2.503754 4.047320 3.315527 30 H 3.793727 3.432927 2.527019 3.355111 4.058637 31 H 5.246885 4.087156 4.868657 6.670590 4.594534 32 H 4.764384 3.429849 3.567181 5.444757 3.317191 33 H 4.757624 3.367982 3.845248 5.509900 3.135952 34 H 4.572896 4.074802 5.722546 7.117559 5.921729 35 H 3.835916 3.316450 4.952193 6.054279 5.056173 36 H 3.415499 3.474131 5.374058 6.431539 6.012860 37 H 4.419253 4.074674 5.329596 6.918964 6.106623 38 H 3.130597 3.346742 4.787580 6.034849 6.008378 39 H 3.699379 3.334634 4.142417 5.679842 5.226564 40 H 4.747264 6.208388 7.282964 6.679884 8.804679 41 H 4.749385 6.224858 7.095696 6.563078 8.823005 42 H 4.736306 6.215167 7.500907 7.296643 9.107617 11 12 13 14 15 11 C 0.000000 12 Si 4.096528 0.000000 13 C 4.270032 1.877678 0.000000 14 C 5.891535 1.885350 3.041005 0.000000 15 C 4.318395 1.881353 3.090795 3.067521 0.000000 16 C 7.502555 6.731557 8.551102 6.754878 6.538019 17 H 2.981890 4.197336 5.474023 5.455824 4.144904 18 H 5.372469 5.921087 7.519113 6.671817 5.590355 19 H 7.293070 5.295731 7.088108 4.745668 5.605121 20 H 5.839515 3.219052 4.840696 2.639855 4.178743 21 H 4.007122 2.266261 3.232688 2.884974 3.843035 22 H 3.329665 5.822088 6.168084 7.076696 6.724432 23 H 3.312435 5.351430 6.205977 6.519423 5.968629 24 H 4.039628 5.153921 5.823632 6.023057 6.281238 25 H 3.325692 5.053203 4.507269 6.358286 6.297225 26 H 4.042396 4.183119 3.821794 5.079993 5.785345 27 H 3.297488 3.773828 2.843694 5.088458 5.099129 28 H 1.088474 5.096193 5.042950 6.876885 5.376553 29 H 1.087180 3.781934 3.663696 5.656098 3.851160 30 H 1.087952 4.402954 4.924134 6.156242 4.250715 31 H 5.198739 2.452192 1.088690 3.176646 3.291069 32 H 3.627050 2.512078 1.085690 4.012024 3.308489 33 H 4.662619 2.503000 1.086743 3.281187 4.047070 34 H 6.544303 2.457682 3.125751 1.088756 3.324984 35 H 6.216906 2.514198 3.337212 1.088414 4.028598 36 H 6.330278 2.521186 4.004479 1.085740 3.222091 37 H 5.193952 2.476883 3.273720 3.270394 1.088177 38 H 4.796358 2.501861 4.043722 3.276879 1.088107 39 H 3.632034 2.503526 3.340467 4.028601 1.086835 40 H 8.101954 7.269766 9.060904 7.137909 7.302335 41 H 7.511180 7.278169 9.053423 7.524681 6.943077 42 H 8.050798 6.875728 8.741075 6.739637 6.506263 16 17 18 19 20 16 C 0.000000 17 H 4.565150 0.000000 18 H 2.618605 2.431721 0.000000 19 H 2.585262 4.850774 4.117085 0.000000 20 H 4.549410 4.274768 4.850457 2.438259 0.000000 21 H 6.141545 3.695171 5.377107 4.646437 2.444562 22 H 7.434781 3.830066 5.600432 7.246965 6.036227 23 H 5.753453 2.387501 3.864825 5.868298 5.080343 24 H 6.358696 3.588349 5.051822 5.812196 4.611629 25 H 9.180125 5.267305 7.522798 8.327735 6.387810 26 H 8.497062 5.217798 7.291068 7.228275 5.109071 27 H 9.092081 5.293516 7.619359 7.948212 5.763353 28 H 8.301050 3.750611 6.050053 8.207447 6.776512 29 H 8.059051 3.677630 6.039905 7.685123 6.079107 30 H 6.871621 2.349249 4.585136 6.988342 5.863336 31 H 9.161915 6.341200 8.273559 7.603798 5.404805 32 H 8.907010 5.360616 7.571057 7.706209 5.557154 33 H 8.930908 5.917838 7.980910 7.310732 4.933226 34 H 7.644322 6.355606 7.593870 5.631202 3.675959 35 H 7.065603 5.842481 7.078651 4.871886 2.596494 36 H 5.961943 5.372855 6.200614 3.897152 2.185605 37 H 7.350119 5.223022 6.571169 6.301144 4.880600 38 H 5.627084 3.898094 4.897404 4.840618 3.840205 39 H 6.857573 3.857930 5.508235 6.262100 4.919788 40 H 1.079292 5.203854 3.363503 2.592422 4.723444 41 H 1.077692 4.531577 2.225398 3.623634 5.391336 42 H 1.079333 5.184416 3.340159 2.652496 4.762827 21 22 23 24 25 21 H 0.000000 22 H 4.260856 0.000000 23 H 3.895598 1.747668 0.000000 24 H 3.170406 1.749891 1.755778 0.000000 25 H 3.986048 2.869284 4.143921 3.470261 0.000000 26 H 2.760602 3.474260 4.305678 3.135170 1.749209 27 H 3.352725 4.139075 4.912925 4.293548 1.748298 28 H 4.819818 3.139201 3.538830 4.281253 3.142867 29 H 4.239098 4.306395 4.337404 4.905599 3.662862 30 H 4.413660 3.705409 3.214349 4.338509 4.319137 31 H 4.139869 7.254297 7.247810 6.883987 5.517484 32 H 3.728790 5.883888 6.046915 5.853382 4.115090 33 H 3.115923 6.013675 6.264047 5.590154 4.087075 34 H 3.857379 7.989134 7.506440 7.023926 7.003080 35 H 2.692008 6.932964 6.526981 5.747948 6.128732 36 H 3.317915 7.426543 6.630963 6.261941 7.086328 37 H 4.662901 7.723208 7.040148 7.286305 7.042438 38 H 4.085618 6.952530 5.943932 6.372294 6.929537 39 H 4.230144 6.406489 5.709880 6.243445 6.027734 40 H 6.406330 7.623824 6.008311 6.408778 9.451073 41 H 6.707185 7.449882 5.716497 6.577837 9.405441 42 H 6.584640 8.297305 6.628975 7.207489 9.849277 26 27 28 29 30 26 H 0.000000 27 H 1.756457 0.000000 28 H 4.289046 3.538291 0.000000 29 H 4.303583 3.157642 1.749308 0.000000 30 H 4.925852 4.324707 1.748583 1.752301 0.000000 31 H 4.819279 3.803951 5.973964 4.473949 5.789345 32 H 3.872991 2.492986 4.295353 2.864400 4.356309 33 H 3.168203 2.420661 5.315519 4.203608 5.443342 34 H 5.767666 5.562577 7.520106 6.150147 6.843119 35 H 4.650089 4.953986 7.124426 6.078581 6.592304 36 H 5.822318 5.951792 7.360102 6.186537 6.424881 37 H 6.497037 5.678403 6.210765 4.571884 5.180102 38 H 6.352751 5.888953 5.876526 4.519552 4.521781 39 H 5.824808 4.943997 4.644499 3.078303 3.488046 40 H 8.673829 9.457304 8.857888 8.718613 7.550534 41 H 8.908769 9.435446 8.232841 8.124861 6.770195 42 H 9.100272 9.594946 8.919315 8.492808 7.406341 31 32 33 34 35 31 H 0.000000 32 H 1.749122 0.000000 33 H 1.750300 1.758300 0.000000 34 H 2.877489 4.134817 3.429257 0.000000 35 H 3.581969 4.354754 3.213469 1.747921 0.000000 36 H 4.140772 4.896958 4.322464 1.743458 1.765207 37 H 3.104049 3.550685 4.283795 3.162888 4.300996 38 H 4.271815 4.329151 4.912860 3.659860 4.257239 39 H 3.651528 3.195613 4.337314 4.311813 4.906970 40 H 9.702477 9.474557 9.329151 8.064308 7.299272 41 H 9.704153 9.295039 9.478829 8.416980 7.882395 42 H 9.239685 9.151533 9.190147 7.527091 7.144135 36 37 38 39 40 36 H 0.000000 37 H 3.465791 0.000000 38 H 3.061804 1.750402 0.000000 39 H 4.248288 1.751207 1.757664 0.000000 40 H 6.347598 8.123403 6.439173 7.677948 0.000000 41 H 6.789264 7.792546 6.042999 7.108039 1.762489 42 H 5.841704 7.197149 5.509275 6.910748 1.774552 41 42 41 H 0.000000 42 H 1.763128 0.000000 Interatomic angles: C1-C2-N3=121.4979 C2-N3-C4=119.4183 N3-C4-C5=121.4674 C2-C1-C6=120.9382 C1-C6-C7=122.6481 C6-C7-Si8=117.6507 C7-Si8-C9=109.203 C7-Si8-C10=107.855 C9-Si8-C10=106.8452 C7-Si8-C11=112.2617 C9-Si8-C11=110.1267 C10-Si8-C11=110.3747 C6-C7-Si12=109.5735 Si8-C7-Si12=123.8552 C7-Si12-C13=110.6949 C7-Si12-C14=109.8701 C13-Si12-C14=107.8265 C7-Si12-C15=108.7601 C13-Si12-C15=110.6176 C14-Si12-C15=109.0518 C2-N3-C16=121.1002 C4-N3-C16=119.4789 C2-C1-H17=118.4013 C6-C1-H17=120.6379 C1-C2-H18=121.6264 N3-C2-H18=116.8706 N3-C4-H19=116.5913 C5-C4-H19=121.9395 C4-C5-H20=118.667 C6-C7-H21=105.6655 Si8-C7-H21=102.9983 Si12-C7-H21= 91.2682 Si8-C9-H22=109.0039 Si8-C9-H23=114.7046 H22-C9-H23=107.0139 Si8-C9-H24=111.0504 H22-C9-H24=106.9852 H23-C9-H24=107.7388 Si8-C10-H25=109.0429 Si8-C10-H26=111.6396 H25-C10-H26=106.9222 Si8-C10-H27=113.8343 H25-C10-H27=107.1729 H26-C10-H27=107.9139 Si8-C11-H28=109.4433 Si8-C11-H29=112.0197 H28-C11-H29=107.0349 Si8-C11-H30=113.753 H28-C11-H30=106.9157 H29-C11-H30=107.3378 Si12-C13-H31=108.5746 Si12-C13-H32=113.1996 H31-C13-H32=107.1092 Si12-C13-H33=112.4476 H31-C13-H33=107.1385 H32-C13-H33=108.0686 Si12-C14-H34=108.4649 Si12-C14-H35=112.673 H34-C14-H35=106.8045 Si12-C14-H36=113.3555 H34-C14-H36=106.6 H35-C14-H36=108.565 Si12-C15-H37=110.1629 Si12-C15-H38=112.032 H37-C15-H38=107.0869 Si12-C15-H39=112.227 H37-C15-H39=107.2491 H38-C15-H39=107.8297 N3-C16-H40=109.0786 N3-C16-H41=108.82 H40-C16-H41=109.5927 N3-C16-H42=109.0848 H40-C16-H42=110.5861 H41-C16-H42=109.6485 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.486096 -0.930431 0.656276 2 6 0 2.845941 -0.955839 0.757547 3 7 0 3.619682 -0.140157 0.022795 4 6 0 3.043068 0.717390 -0.842624 5 6 0 1.691260 0.787144 -0.978918 6 6 0 0.843230 -0.022618 -0.199044 7 6 0 -0.645351 0.004675 -0.378458 8 14 0 -1.608609 -1.651118 -0.130678 9 6 0 -0.590445 -3.074088 -0.840267 10 6 0 -3.190328 -1.555010 -1.143008 11 6 0 -2.008273 -1.980229 1.681128 12 14 0 -1.337801 1.759346 0.148942 13 6 0 -3.213502 1.784594 0.066600 14 6 0 -0.690581 3.083470 -1.026790 15 6 0 -0.745998 2.144135 1.892844 16 6 0 5.109277 -0.176877 0.139465 17 1 0 0.919593 -1.598957 1.264112 18 1 0 3.346404 -1.634157 1.414497 19 1 0 3.702302 1.331332 -1.419158 20 1 0 1.283424 1.463519 -1.696041 21 1 0 -0.811856 0.230723 -1.439338 22 1 0 -1.204511 -3.972631 -0.862683 23 1 0 0.305474 -3.315670 -0.277288 24 1 0 -0.291697 -2.867428 -1.866384 25 1 0 -3.669856 -2.532350 -1.146333 26 1 0 -2.987510 -1.298085 -2.181092 27 1 0 -3.913595 -0.845002 -0.759044 28 1 0 -2.555515 -2.917203 1.767041 29 1 0 -2.638152 -1.203285 2.107240 30 1 0 -1.128433 -2.068242 2.314984 31 1 0 -3.557769 2.788655 0.308649 32 1 0 -3.681821 1.107153 0.774042 33 1 0 -3.588530 1.547947 -0.925551 34 1 0 -1.210589 4.016360 -0.815374 35 1 0 -0.881779 2.846461 -2.071737 36 1 0 0.369466 3.285070 -0.906420 37 1 0 -1.128603 3.110875 2.214022 38 1 0 0.339268 2.193455 1.954018 39 1 0 -1.086824 1.406649 2.614760 40 1 0 5.533255 -0.405576 -0.826357 41 1 0 5.383918 -0.943468 0.845390 42 1 0 5.459527 0.781875 0.490290 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5393293 0.3083945 0.2341621 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1418.8184160945 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.66694249 A.U. after 12 cycles Convg = 0.6249D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000552818 0.012021210 -0.000984172 2 6 0.000126087 -0.000902182 0.000021417 3 7 -0.000046371 0.000110398 0.000089267 4 6 0.000073801 0.000181785 -0.000184978 5 6 -0.000038432 0.000480443 0.000815371 6 6 -0.003286427 -0.015444330 0.000180968 7 6 0.019133641 0.000089684 -0.000794683 8 14 0.000051932 0.004404728 -0.001779877 9 6 0.000656627 0.000062300 0.000495237 10 6 -0.000010297 -0.000316852 0.000085718 11 6 0.000061017 -0.000440016 0.000363243 12 14 -0.015396824 0.009911826 -0.001694552 13 6 0.000611624 -0.000761835 0.000213087 14 6 -0.000005661 -0.001259980 0.000684353 15 6 0.001423598 0.000996458 -0.000342730 16 6 -0.000033987 0.000030510 0.000002261 17 1 0.000087112 0.000142031 0.000105375 18 1 -0.000003490 0.000252836 -0.000003485 19 1 -0.000002790 -0.000270295 0.000007734 20 1 -0.000258520 -0.000691994 0.000506021 21 1 -0.001985288 -0.009602598 0.003263353 22 1 0.000057602 0.000212010 -0.000164112 23 1 -0.000093142 -0.000161769 -0.000137051 24 1 -0.000064322 -0.000119187 0.000064321 25 1 0.000061462 -0.000014565 0.000016761 26 1 0.000056445 -0.000079543 -0.000113518 27 1 -0.000286067 0.000314300 0.000032674 28 1 -0.000218525 0.000122455 -0.000028164 29 1 0.000666953 0.000396376 -0.000091467 30 1 0.000139517 0.000035955 0.000114680 31 1 -0.000018700 0.000043762 0.000018479 32 1 -0.000601555 -0.000233459 0.000388451 33 1 0.000128379 0.000277886 -0.000253125 34 1 -0.000585070 -0.000220026 -0.000415211 35 1 0.000456497 -0.000050111 0.000124419 36 1 0.000442344 0.000878306 -0.000526513 37 1 -0.000262340 0.000414236 0.000226400 38 1 -0.000089880 -0.000077931 0.000032944 39 1 -0.000388439 -0.000739151 -0.000341313 40 1 0.000007727 0.000004933 -0.000003092 41 1 -0.000008044 0.000004874 0.000004690 42 1 -0.000005378 -0.000003479 0.000000821 ------------------------------------------------------------------- Cartesian Forces: Max 0.019133641 RMS 0.003142759 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.001256( 1) 3 N 2 0.000381( 2) 1 0.005542( 42) 4 C 3 -0.000751( 3) 2 0.002333( 43) 1 -0.002341( 82) 0 5 C 4 -0.001333( 4) 3 0.000080( 44) 2 -0.000407( 83) 0 6 C 1 0.000477( 5) 2 0.005956( 45) 3 -0.002980( 84) 0 7 C 6 0.000545( 6) 1 -0.004214( 46) 2 -0.002269( 85) 0 8 Si 7 -0.002373( 7) 6 0.007622( 47) 1 0.012031( 86) 0 9 C 8 0.000000( 8) 7 -0.001056( 48) 6 -0.000830( 87) 0 10 C 8 -0.000051( 9) 7 0.000749( 49) 6 -0.000819( 88) 0 11 C 8 -0.000502( 10) 7 -0.003376( 50) 6 0.000302( 89) 0 12 Si 7 0.001959( 11) 6 0.008286( 51) 1 -0.059167( 90) 0 13 C 12 -0.000382( 12) 7 -0.002046( 52) 6 -0.000413( 91) 0 14 C 12 0.000245( 13) 7 0.001158( 53) 6 0.001188( 92) 0 15 C 12 -0.000007( 14) 7 0.001464( 54) 6 -0.000847( 93) 0 16 C 3 0.000005( 15) 2 -0.000104( 55) 1 -0.000080( 94) 0 17 H 1 -0.000127( 16) 2 -0.000103( 56) 3 0.000252( 95) 0 18 H 2 -0.000002( 17) 1 -0.000006( 57) 6 -0.000435( 96) 0 19 H 4 0.000007( 18) 3 -0.000017( 58) 2 0.000488( 97) 0 20 H 5 -0.000433( 19) 4 -0.000715( 59) 3 0.001236( 98) 0 21 H 7 0.002950( 20) 6 -0.008182( 60) 1 0.018140( 99) 0 22 H 9 -0.000065( 21) 8 -0.000548( 61) 7 0.000008( 100) 0 23 H 9 -0.000106( 22) 8 0.000288( 62) 7 0.000281( 101) 0 24 H 9 0.000028( 23) 8 0.000301( 63) 7 -0.000028( 102) 0 25 H 10 -0.000040( 24) 8 0.000053( 64) 7 -0.000087( 103) 0 26 H 10 0.000077( 25) 8 0.000258( 65) 7 0.000050( 104) 0 27 H 10 0.000156( 26) 8 -0.000656( 66) 7 -0.000438( 105) 0 28 H 11 0.000105( 27) 8 0.000469( 67) 7 0.000037( 106) 0 29 H 11 0.000509( 28) 8 -0.001066( 68) 7 -0.000545( 107) 0 30 H 11 0.000053( 29) 8 -0.000287( 69) 7 0.000203( 108) 0 31 H 13 0.000020( 30) 12 -0.000051( 70) 7 -0.000077( 109) 0 32 H 13 0.000400( 31) 12 -0.001195( 71) 7 -0.000490( 110) 0 33 H 13 -0.000061( 32) 12 0.000618( 72) 7 -0.000479( 111) 0 34 H 14 -0.000234( 33) 12 -0.001321( 73) 7 -0.000606( 112) 0 35 H 14 0.000236( 34) 12 0.000849( 74) 7 -0.000028( 113) 0 36 H 14 -0.000314( 35) 12 0.000932( 75) 7 -0.001826( 114) 0 37 H 15 0.000161( 36) 12 0.001060( 76) 7 -0.000021( 115) 0 38 H 15 0.000025( 37) 12 -0.000038( 77) 7 -0.000228( 116) 0 39 H 15 0.000443( 38) 12 -0.001564( 78) 7 0.000368( 117) 0 40 H 16 -0.000001( 39) 3 -0.000006( 79) 2 0.000018( 118) 0 41 H 16 0.000009( 40) 3 0.000004( 80) 2 -0.000010( 119) 0 42 H 16 -0.000005( 41) 3 0.000005( 81) 2 0.000006( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.059166701 RMS 0.006017199 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 3 out of a maximum of 130 on scan point 4 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 2 3 Maximum step size ( 0.071) exceeded in linear search. -- Step size scaled by 0.500 Quartic linear search produced a step of 1.00000. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57730 0.00126 -0.00021 0.00000 -0.00021 2.57709 r2 2.53806 0.00038 -0.00034 0.00000 -0.00034 2.53772 r3 2.54715 -0.00075 -0.00053 0.00000 -0.00053 2.54663 r4 2.57088 -0.00133 0.00012 0.00000 0.00012 2.57100 r5 2.65167 0.00048 0.00086 0.00000 0.00086 2.65253 r6 2.83384 0.00054 0.00204 0.00000 0.00204 2.83588 r7 3.65011 -0.00237 -0.00037 0.00000 -0.00037 3.64974 r8 3.56804 0.00000 0.00051 0.00000 0.00051 3.56855 r9 3.55343 -0.00005 0.00024 0.00000 0.00024 3.55367 r10 3.56086 -0.00050 -0.00014 0.00000 -0.00014 3.56072 r11 3.70141 0.00196 0.00424 0.00000 0.00424 3.70565 r12 3.54830 -0.00038 0.00009 0.00000 0.00009 3.54839 r13 3.56279 0.00024 0.00069 0.00000 0.00069 3.56349 r14 3.55524 -0.00001 0.00000 0.00000 0.00000 3.55524 r15 2.82440 0.00000 -0.00010 0.00000 -0.00010 2.82430 r16 2.01530 -0.00013 -0.00024 0.00000 -0.00024 2.01506 r17 2.01959 0.00000 0.00000 0.00000 0.00000 2.01958 r18 2.02113 0.00001 0.00002 0.00000 0.00002 2.02115 r19 2.01598 -0.00043 -0.00147 0.00000 -0.00147 2.01451 r20 2.07379 0.00295 0.00189 0.00000 0.00189 2.07568 r21 2.05708 -0.00006 0.00004 0.00000 0.00004 2.05712 r22 2.05101 -0.00011 -0.00040 0.00000 -0.00040 2.05061 r23 2.05700 0.00003 0.00009 0.00000 0.00009 2.05710 r24 2.05724 -0.00004 0.00005 0.00000 0.00005 2.05730 r25 2.05691 0.00008 0.00006 0.00000 0.00006 2.05697 r26 2.04811 0.00016 -0.00042 0.00000 -0.00042 2.04770 r27 2.05692 0.00011 0.00003 0.00000 0.00003 2.05695 r28 2.05447 0.00051 0.00005 0.00000 0.00005 2.05453 r29 2.05593 0.00005 -0.00001 0.00000 -0.00001 2.05592 r30 2.05733 0.00002 0.00002 0.00000 0.00002 2.05734 r31 2.05166 0.00040 -0.00007 0.00000 -0.00007 2.05158 r32 2.05365 -0.00006 -0.00018 0.00000 -0.00018 2.05347 r33 2.05745 -0.00023 0.00017 0.00000 0.00017 2.05762 r34 2.05680 0.00024 0.00004 0.00000 0.00004 2.05684 r35 2.05175 -0.00031 -0.00085 0.00000 -0.00085 2.05090 r36 2.05636 0.00016 -0.00011 0.00000 -0.00011 2.05625 r37 2.05622 0.00003 0.00029 0.00000 0.00029 2.05651 r38 2.05382 0.00044 0.00003 0.00000 0.00003 2.05385 r39 2.03957 0.00000 0.00001 0.00000 0.00001 2.03957 r40 2.03654 0.00001 0.00000 0.00000 0.00000 2.03654 r41 2.03964 -0.00001 0.00000 0.00000 0.00000 2.03965 a1 2.12054 0.00554 -0.00019 0.00000 -0.00019 2.12034 a2 2.08424 0.00233 -0.00093 0.00000 -0.00093 2.08331 a3 2.12001 0.00008 0.00075 0.00000 0.00075 2.12075 a4 2.11077 0.00596 0.00181 0.00000 0.00181 2.11258 a5 2.14061 -0.00421 -0.00353 0.00000 -0.00353 2.13708 a6 2.05339 0.00762 0.00279 0.00000 0.00279 2.05618 a7 1.90595 -0.00106 0.00165 0.00000 0.00165 1.90761 a8 1.88243 0.00075 0.00231 0.00000 0.00231 1.88473 a9 1.95934 -0.00338 -0.00069 0.00000 -0.00069 1.95864 a10 1.91242 0.00829 0.01288 0.00000 0.01288 1.92529 a11 1.93199 -0.00205 -0.00025 0.00000 -0.00025 1.93174 a12 1.91760 0.00116 0.01337 0.00000 0.01337 1.93097 a13 1.89822 0.00146 -0.00379 0.00000 -0.00379 1.89443 a14 2.11360 -0.00010 0.00049 0.00000 0.00049 2.11409 a15 2.06649 -0.00010 -0.00137 0.00000 -0.00137 2.06513 a16 2.12278 -0.00001 -0.00016 0.00000 -0.00016 2.12262 a17 2.03490 -0.00002 0.00006 0.00000 0.00006 2.03496 a18 2.07113 -0.00071 -0.00232 0.00000 -0.00232 2.06881 a19 1.84421 -0.00818 -0.00544 0.00000 -0.00544 1.83877 a20 1.90248 -0.00055 -0.00139 0.00000 -0.00139 1.90108 a21 2.00197 0.00029 0.00317 0.00000 0.00317 2.00514 a22 1.93819 0.00030 -0.00105 0.00000 -0.00105 1.93714 a23 1.90316 0.00005 -0.00144 0.00000 -0.00144 1.90172 a24 1.94848 0.00026 0.00030 0.00000 0.00030 1.94878 a25 1.98678 -0.00066 0.00123 0.00000 0.00123 1.98802 a26 1.91015 0.00047 0.00008 0.00000 0.00008 1.91022 a27 1.95511 -0.00107 -0.00125 0.00000 -0.00125 1.95386 a28 1.98536 -0.00029 0.00134 0.00000 0.00134 1.98670 a29 1.89498 -0.00005 -0.00152 0.00000 -0.00152 1.89346 a30 1.97571 -0.00120 0.00057 0.00000 0.00057 1.97628 a31 1.96258 0.00062 0.00081 0.00000 0.00081 1.96339 a32 1.89307 -0.00132 -0.00472 0.00000 -0.00472 1.88835 a33 1.96651 0.00085 0.00157 0.00000 0.00157 1.96809 a34 1.97843 0.00093 0.00386 0.00000 0.00386 1.98228 a35 1.92271 0.00106 0.00205 0.00000 0.00205 1.92475 a36 1.95533 -0.00004 -0.00080 0.00000 -0.00080 1.95452 a37 1.95873 -0.00156 -0.00146 0.00000 -0.00146 1.95727 a38 1.90378 -0.00001 0.00004 0.00000 0.00004 1.90382 a39 1.89927 0.00000 -0.00007 0.00000 -0.00007 1.89920 a40 1.90389 0.00001 -0.00003 0.00000 -0.00003 1.90386 d1 -0.00876 -0.00234 -0.00250 0.00000 -0.00250 -0.01126 d2 0.01324 -0.00041 0.00310 0.00000 0.00310 0.01634 d3 -0.02859 -0.00298 -0.00657 0.00000 -0.00657 -0.03516 d4 3.10101 -0.00227 -0.00508 0.00000 -0.00508 3.09594 d6 5.61513 -0.00083 -0.00421 0.00000 -0.00421 5.61092 d7 3.59475 -0.00082 -0.00069 0.00000 -0.00069 3.59406 d8 1.46878 0.00030 -0.00178 0.00000 -0.00178 1.46700 d10 3.22005 -0.00041 0.00798 0.00000 0.00798 3.22803 d11 1.14347 0.00119 0.01024 0.00000 0.01024 1.15371 d12 5.34456 -0.00085 0.00589 0.00000 0.00589 5.35045 d13 3.14314 -0.00008 -0.00058 0.00000 -0.00058 3.14256 d14 3.14299 0.00025 0.00078 0.00000 0.00078 3.14377 d15 3.12798 -0.00043 -0.00321 0.00000 -0.00321 3.12477 d16 3.16313 0.00049 0.00317 0.00000 0.00317 3.16630 d17 3.16981 0.00124 0.00609 0.00000 0.00609 3.17590 d18 3.78962 0.01814 0.04796 0.00000 0.04796 3.83758 d19 3.31712 0.00001 0.00455 0.00000 0.00455 3.32167 d20 1.22378 0.00028 0.00360 0.00000 0.00360 1.22738 d21 5.36998 -0.00003 0.00254 0.00000 0.00254 5.37253 d22 2.98560 -0.00009 -0.00396 0.00000 -0.00396 2.98163 d23 0.92754 0.00005 -0.00282 0.00000 -0.00282 0.92472 d24 5.07303 -0.00044 -0.00436 0.00000 -0.00436 5.06867 d25 3.13436 0.00004 0.00385 0.00000 0.00385 3.13820 d26 1.06532 -0.00055 0.00462 0.00000 0.00462 1.06994 d27 5.22008 0.00020 0.00527 0.00000 0.00527 5.22534 d28 3.19902 -0.00008 0.00048 0.00000 0.00048 3.19950 d29 1.12564 -0.00049 0.00116 0.00000 0.00116 1.12680 d30 5.26500 -0.00048 -0.00024 0.00000 -0.00024 5.26476 d31 2.98455 -0.00061 -0.00679 0.00000 -0.00679 2.97776 d32 0.92467 -0.00003 -0.00419 0.00000 -0.00419 0.92048 d33 5.04721 -0.00183 -0.01032 0.00000 -0.01032 5.03688 d34 3.15368 -0.00002 -0.00076 0.00000 -0.00076 3.15291 d35 1.07508 -0.00023 -0.00208 0.00000 -0.00208 1.07300 d36 5.23805 0.00037 0.00044 0.00000 0.00044 5.23849 d37 2.11407 0.00002 0.00092 0.00000 0.00092 2.11499 d38 6.31123 -0.00001 0.00093 0.00000 0.00093 6.31216 d39 4.22396 0.00001 0.00100 0.00000 0.00100 4.22496 d5 5.78358 0.01203 0.03895 0.00000 0.03895 5.82252 d9 2.09440 -0.05917 0.00000 0.00000 0.00000 2.09440 Item Value Threshold Converged? Maximum Force 0.018140 0.002500 NO RMS Force 0.002663 0.001667 NO Maximum Displacement 0.047958 0.010000 NO RMS Displacement 0.006482 0.006667 YES Predicted change in Energy=-1.155168D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.363738( 1) 3 3 N 2 1.342903( 2) 1 121.487( 42) 4 4 C 3 1.347617( 3) 2 119.365( 43) 1 -0.645( 82) 0 5 5 C 4 1.360516( 4) 3 121.510( 44) 2 0.936( 83) 0 6 6 C 1 1.403657( 5) 2 121.042( 45) 3 -2.014( 84) 0 7 7 C 6 1.500683( 6) 1 122.446( 46) 2 177.384( 85) 0 8 8 Si 7 1.931359( 7) 6 117.811( 47) 1 333.606( 86) 0 9 9 C 8 1.888398( 8) 7 109.298( 48) 6 321.482( 87) 0 10 10 C 8 1.880522( 9) 7 107.987( 49) 6 205.925( 88) 0 11 11 C 8 1.884251( 10) 7 112.222( 50) 6 84.053( 89) 0 12 12 Si 7 1.960944( 11) 6 110.311( 51) 1 120.000( 90) 0 13 13 C 12 1.877727( 12) 7 110.680( 52) 6 184.952( 91) 0 14 14 C 12 1.885717( 13) 7 110.636( 53) 6 66.103( 92) 0 15 15 C 12 1.881350( 14) 7 108.543( 54) 6 306.558( 93) 0 16 16 C 3 1.494556( 15) 2 121.128( 55) 1 180.056( 94) 0 17 17 H 1 1.066325( 16) 2 118.323( 56) 3 180.124( 95) 0 18 18 H 2 1.068718( 17) 1 121.617( 57) 6 179.036( 96) 0 19 19 H 4 1.069547( 18) 3 116.595( 58) 2 181.416( 97) 0 20 20 H 5 1.066030( 19) 4 118.534( 59) 3 181.966( 98) 0 21 21 H 7 1.098400( 20) 6 105.354( 60) 1 219.877( 99) 0 22 22 H 9 1.088581( 21) 8 108.924( 61) 7 190.318(100) 0 23 23 H 9 1.085135( 22) 8 114.886( 62) 7 70.324(101) 0 24 24 H 9 1.088569( 23) 8 110.990( 63) 7 307.823(102) 0 25 25 H 10 1.088674( 24) 8 108.960( 64) 7 170.835(103) 0 26 26 H 10 1.088502( 25) 8 111.657( 65) 7 52.983(104) 0 27 27 H 10 1.083595( 26) 8 113.905( 66) 7 290.413(105) 0 28 28 H 11 1.088492( 27) 8 109.448( 67) 7 179.806(106) 0 29 29 H 11 1.087208( 28) 8 111.948( 68) 7 61.303(107) 0 30 30 H 11 1.087947( 29) 8 113.830( 69) 7 299.390(108) 0 31 31 H 13 1.088698( 30) 12 108.487( 70) 7 183.318(109) 0 32 32 H 13 1.085650( 31) 12 113.232( 71) 7 64.561(110) 0 33 33 H 13 1.086648( 32) 12 112.494( 72) 7 301.649(111) 0 34 34 H 14 1.088843( 33) 12 108.195( 73) 7 170.613(112) 0 35 35 H 14 1.088433( 34) 12 112.763( 74) 7 52.739(113) 0 36 36 H 14 1.085288( 35) 12 113.576( 75) 7 288.592(114) 0 37 37 H 15 1.088121( 36) 12 110.280( 76) 7 180.649(115) 0 38 38 H 15 1.088259( 37) 12 111.986( 77) 7 61.478(116) 0 39 39 H 15 1.086853( 38) 12 112.143( 78) 7 300.143(117) 0 40 40 H 16 1.079296( 39) 3 109.081( 79) 2 121.180(118) 0 41 41 H 16 1.077690( 40) 3 108.816( 80) 2 361.660(119) 0 42 42 H 16 1.079334( 41) 3 109.083( 81) 2 242.072(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.363738 3 7 0 1.145175 0.000000 2.065139 4 6 0 2.322096 -0.013219 1.408822 5 6 0 2.378317 -0.007645 0.049480 6 6 0 1.201895 0.042274 -0.723819 7 6 0 1.241343 -0.014176 -2.222921 8 14 0 -0.217484 -0.896784 -3.130098 9 6 0 -0.735217 -2.421174 -2.143066 10 6 0 0.420562 -1.520803 -4.785351 11 6 0 -1.693896 0.245912 -3.384774 12 14 0 2.083458 1.603696 -2.943083 13 6 0 2.003585 1.613955 -4.819083 14 6 0 3.904149 1.677568 -2.457745 15 6 0 1.199252 3.105014 -2.233362 16 6 0 1.135823 -0.001240 3.559665 17 1 0 -0.938670 0.002040 -0.505909 18 1 0 -0.909937 -0.016683 1.924000 19 1 0 3.205815 -0.036266 2.010852 20 1 0 3.334019 -0.050803 -0.420830 21 1 0 2.099979 -0.654077 -2.467368 22 1 0 -1.424764 -3.012653 -2.742804 23 1 0 -1.233924 -2.208802 -1.203009 24 1 0 0.122524 -3.055695 -1.927095 25 1 0 -0.336139 -2.159162 -5.238244 26 1 0 1.316902 -2.127071 -4.667662 27 1 0 0.641503 -0.733163 -5.495975 28 1 0 -2.485471 -0.294279 -3.900932 29 1 0 -1.441008 1.105470 -4.000589 30 1 0 -2.120818 0.625465 -2.458867 31 1 0 2.531124 2.494331 -5.182268 32 1 0 0.989977 1.667461 -5.204274 33 1 0 2.486808 0.746528 -5.260524 34 1 0 4.370521 2.491715 -3.010232 35 1 0 4.446406 0.770304 -2.717583 36 1 0 4.064633 1.888227 -1.405263 37 1 0 1.637813 4.020822 -2.624472 38 1 0 1.278700 3.149711 -1.148928 39 1 0 0.143149 3.117586 -2.489754 40 1 0 1.662131 -0.873920 3.915067 41 1 0 0.114014 -0.031593 3.900838 42 1 0 1.610881 0.899934 3.916269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363738 0.000000 3 N 2.361403 1.342903 0.000000 4 C 2.716079 2.322571 1.347617 0.000000 5 C 2.378844 2.717301 2.362961 1.360516 0.000000 6 C 1.403657 2.409198 2.789856 2.409583 1.408706 7 C 2.546078 3.795426 4.289162 3.789140 2.540976 8 Si 3.263286 4.587601 5.445324 5.275600 4.199818 9 C 3.315925 4.324384 5.206433 5.268901 4.508489 10 C 5.038779 6.348307 7.054581 6.652550 5.431209 11 C 3.792948 5.047586 6.149988 6.258906 5.333040 12 Si 3.946439 5.045924 5.341770 4.648703 3.411568 13 C 5.462853 6.696751 7.122797 6.444838 5.145183 14 C 4.908883 5.714924 5.557217 4.506883 3.384418 15 C 4.008394 4.900862 5.302938 4.924395 4.036113 16 C 3.736484 2.472285 1.494556 2.456321 3.723605 17 H 1.066325 2.092053 3.309487 3.781405 3.363176 18 H 2.128389 1.068718 2.060020 3.272837 3.785040 19 H 3.784454 3.270676 2.061675 1.069547 2.128979 20 H 3.360858 3.781924 3.312653 2.091179 1.066030 21 H 3.305394 4.417590 4.677936 3.935084 2.613402 22 H 4.316133 5.288640 6.228722 6.345988 5.593777 23 H 2.801536 3.604104 4.606486 4.928238 4.411588 24 H 3.614690 4.492423 5.130402 5.022262 4.276220 25 H 5.675752 6.954217 7.758587 7.473605 6.321180 26 H 5.295822 6.529660 7.062899 6.511716 5.279204 27 H 5.581648 6.928544 7.613256 7.142754 5.856190 28 H 4.634807 5.829316 6.990150 7.168346 6.272508 29 H 4.393550 5.663442 6.686065 6.683872 5.677088 30 H 3.306827 4.416037 5.614673 5.925067 5.189880 31 H 6.283644 7.448387 7.788932 7.055067 5.801243 32 H 5.553822 6.848303 7.459818 6.952141 5.686422 33 H 5.866399 7.114940 7.484827 6.714501 5.364391 34 H 5.862730 6.666462 6.509294 5.477114 4.424649 35 H 5.267746 6.084495 5.862246 4.706784 3.541022 36 H 4.696958 5.268208 4.912467 3.817199 2.924769 37 H 5.073194 5.895359 6.196947 5.745362 4.891515 38 H 3.588285 4.227203 4.502081 4.199391 3.551652 39 H 3.992331 4.958753 5.609853 5.454232 4.605513 40 H 4.342138 3.167916 2.110263 2.730865 4.025682 41 H 3.902632 2.539857 2.105726 3.329581 4.467730 42 H 4.329201 3.149640 2.110318 2.761696 4.045333 6 7 8 9 10 6 C 0.000000 7 C 1.500683 0.000000 8 Si 2.947312 1.931359 0.000000 9 C 3.440238 3.115575 1.888398 0.000000 10 C 4.421507 3.083772 1.880522 3.021285 0.000000 11 C 3.937989 3.167519 1.884251 3.094228 3.090927 12 Si 2.853125 1.960944 3.403191 4.978407 3.990196 13 C 4.459156 3.157828 3.753615 5.562766 3.511951 14 C 3.603174 3.163491 4.905834 6.198583 5.270930 15 C 3.414543 3.119491 4.338855 5.855688 5.340148 16 C 4.284215 5.783564 6.883776 6.471322 8.512342 17 H 2.152004 2.775041 2.866071 2.931491 4.741327 18 H 3.387368 4.671720 5.176677 4.727910 7.003428 19 H 3.391208 4.667384 6.236092 6.202786 7.493320 20 H 2.155556 2.761913 4.546317 5.014323 5.449603 21 H 2.081207 1.098400 2.422551 3.356507 2.990769 22 H 4.506464 4.045896 2.466663 1.088581 3.130950 23 H 3.351146 3.461727 2.543269 1.085135 4.005476 24 H 3.494328 3.254245 2.494739 1.088569 3.257967 25 H 5.252799 4.022634 2.460072 3.131779 1.088674 26 H 4.502575 3.232150 2.496408 3.266692 1.088502 27 H 4.867115 3.404355 2.522301 3.998342 1.083595 28 H 4.878932 4.096746 2.470012 3.267593 3.275910 29 H 4.341951 3.407157 2.502755 4.047931 3.313397 30 H 3.793537 3.430589 2.527938 3.361790 4.059262 31 H 5.259011 4.088261 4.823475 6.638368 4.553385 32 H 4.770808 3.432135 3.512195 5.391125 3.265694 33 H 4.767459 3.369998 3.814759 5.489474 3.104182 34 H 4.611685 4.085475 5.704918 7.138419 5.903687 35 H 3.877109 3.336544 4.970033 6.112677 5.072696 36 H 3.473785 3.501238 5.391463 6.492600 6.027083 37 H 4.430728 4.074266 5.280211 6.882030 6.071302 38 H 3.137320 3.341412 4.747391 6.006574 5.981109 39 H 3.700947 3.329439 4.081085 5.618681 5.182796 40 H 4.750841 6.212175 7.291627 6.696435 8.812333 41 H 4.751463 6.226685 7.091722 6.554393 8.818254 42 H 4.736377 6.217862 7.498160 7.297223 9.110160 11 12 13 14 15 11 C 0.000000 12 Si 4.038202 0.000000 13 C 4.195253 1.877727 0.000000 14 C 5.852105 1.885717 3.031849 0.000000 15 C 4.227354 1.881350 3.091303 3.066662 0.000000 16 C 7.502909 6.764582 8.577021 6.833100 6.573584 17 H 2.986252 4.199807 5.464302 5.483608 4.145269 18 H 5.372768 5.939238 7.524411 6.726486 5.610467 19 H 7.293804 5.337662 7.128576 4.836658 5.648654 20 H 5.844051 3.265430 4.887340 2.731545 4.219204 21 H 4.005634 2.307405 3.268612 2.948168 3.872574 22 H 3.332086 5.801587 6.121275 7.104699 6.676140 23 H 3.316216 5.344906 6.178262 6.563386 5.934527 24 H 4.040399 5.156299 5.805826 6.081617 6.261588 25 H 3.326144 5.028052 4.459419 6.358594 6.252862 26 H 4.042494 4.180957 3.806539 5.104200 5.771860 27 H 3.296945 3.749320 2.796857 5.068266 5.068267 28 H 1.088492 5.039335 4.963465 6.840922 5.283291 29 H 1.087208 3.713275 3.576829 5.592707 3.753963 30 H 1.087947 4.343655 4.853703 6.116139 4.149926 31 H 5.112452 2.451038 1.088698 3.158374 3.292850 32 H 3.540417 2.512518 1.085650 4.004488 3.307063 33 H 4.609484 2.503590 1.086648 3.275861 4.047711 34 H 6.477737 2.454332 3.105606 1.088843 3.322139 35 H 6.198665 2.515734 3.330979 1.088433 4.028567 36 H 6.306848 2.524065 3.997163 1.085288 3.221293 37 H 5.091983 2.478429 3.277670 3.264187 1.088121 38 H 4.718833 2.501357 4.044013 3.282254 1.088259 39 H 3.524530 2.502432 3.338847 4.027381 1.086853 40 H 8.112005 7.304130 9.087985 7.221459 7.338212 41 H 7.511704 7.306993 9.072780 7.597233 6.974558 42 H 8.040804 6.911535 8.773278 6.818493 6.545974 16 17 18 19 20 16 C 0.000000 17 H 4.564256 0.000000 18 H 2.619308 2.430152 0.000000 19 H 2.585521 4.848950 4.116716 0.000000 20 H 4.547403 4.273863 4.848769 2.435103 0.000000 21 H 6.138479 3.675758 5.361901 4.653925 2.464774 22 H 7.439511 3.785281 5.569555 7.273128 6.067136 23 H 5.759522 2.336866 3.832563 5.895770 5.112228 24 H 6.360897 3.534918 5.013233 5.842179 4.648861 25 H 9.177500 5.237253 7.497813 8.342752 6.412699 26 H 8.499463 5.190463 7.270665 7.248586 5.139575 27 H 9.098609 5.285662 7.614220 7.963279 5.785529 28 H 8.298202 3.742536 6.040630 8.210146 6.785047 29 H 8.063641 3.699012 6.053265 7.683355 6.078859 30 H 6.871769 2.366469 4.592179 6.984934 5.862268 31 H 9.197616 6.333981 8.285237 7.655071 5.458355 32 H 8.922582 5.344898 7.566922 7.737613 5.597169 33 H 8.954332 5.907159 7.983593 7.348649 4.977563 34 H 7.735739 6.376334 7.649965 5.740951 3.774088 35 H 7.138563 5.872033 7.131203 4.954565 2.680801 36 H 6.066179 5.422138 6.281643 4.013861 2.294067 37 H 7.394088 5.222756 6.594018 6.356479 4.930647 38 H 5.667429 3.903593 4.925350 4.883485 3.872693 39 H 6.878078 3.848714 5.514876 6.291436 4.949827 40 H 1.079296 5.203509 3.363738 2.590494 4.719400 41 H 1.077690 4.530861 2.226339 3.623715 5.389400 42 H 1.079334 5.182864 3.341234 2.655354 4.762724 21 22 23 24 25 21 H 0.000000 22 H 4.250007 0.000000 23 H 3.889818 1.747445 0.000000 24 H 3.157529 1.749668 1.755415 0.000000 25 H 3.984684 2.853204 4.134199 3.460903 0.000000 26 H 2.761198 3.464978 4.303164 3.130430 1.749039 27 H 3.362420 4.128618 4.911649 4.289569 1.748051 28 H 4.817771 3.139414 3.537027 4.280549 3.144173 29 H 4.240915 4.305952 4.342089 4.905029 3.662014 30 H 4.410491 3.714971 3.224412 4.343537 4.320204 31 H 4.179599 7.206033 7.220080 6.870247 5.466199 32 H 3.756634 5.813198 5.998439 5.813827 4.050035 33 H 3.148500 5.980865 6.248300 5.581979 4.051242 34 H 3.917406 7.997182 7.534635 7.070532 6.981930 35 H 2.756300 6.984414 6.590535 5.827443 6.148840 36 H 3.383969 7.479380 6.700841 6.344675 7.102105 37 H 4.700315 7.672232 7.005401 7.270456 6.994319 38 H 4.108720 6.915481 5.918603 6.359980 6.893064 39 H 4.249132 6.332631 5.649995 6.198904 5.968918 40 H 6.401212 7.643974 6.030236 6.423503 9.456639 41 H 6.699671 7.442616 5.710205 6.565826 9.394254 42 H 6.588246 8.298598 6.630548 7.211595 9.846525 26 27 28 29 30 26 H 0.000000 27 H 1.756487 0.000000 28 H 4.290111 3.537620 0.000000 29 H 4.301207 3.154933 1.749323 0.000000 30 H 4.926780 4.324386 1.748843 1.751986 0.000000 31 H 4.805883 3.753105 5.880850 4.370713 5.705273 32 H 3.846207 2.443260 4.198316 2.770267 4.277857 33 H 3.158755 2.376988 5.258833 4.140533 5.393900 34 H 5.779693 5.521262 7.453841 6.056101 6.776753 35 H 4.689497 4.945418 7.112283 6.034905 6.573914 36 H 5.857977 5.943352 7.341360 6.136816 6.400348 37 H 6.486463 5.642565 6.103353 4.457815 5.067858 38 H 6.342506 5.863407 5.796859 4.439336 4.432209 39 H 5.798914 4.910600 4.532316 2.973346 3.367071 40 H 8.680600 9.467270 8.867267 8.729551 7.562135 41 H 8.902650 9.437720 8.227633 8.132869 6.772891 42 H 9.106759 9.601929 8.905890 8.487220 7.392108 31 32 33 34 35 31 H 0.000000 32 H 1.749095 0.000000 33 H 1.750116 1.758348 0.000000 34 H 2.846249 4.113550 3.414362 0.000000 35 H 3.565845 4.351485 3.210473 1.747758 0.000000 36 H 4.121260 4.892313 4.319265 1.741750 1.765697 37 H 3.109743 3.551532 4.288423 3.155103 4.296829 38 H 4.273865 4.327384 4.913251 3.668347 4.261058 39 H 3.652465 3.191958 4.334953 4.305031 4.907103 40 H 9.739701 9.490668 9.354005 8.162269 7.378868 41 H 9.732705 9.303610 9.495588 8.499873 7.950859 42 H 9.282905 9.173817 9.219778 7.624028 7.215608 36 37 38 39 40 36 H 0.000000 37 H 3.453098 0.000000 38 H 3.068953 1.750722 0.000000 39 H 4.250351 1.751572 1.757363 0.000000 40 H 6.458125 8.168516 6.479249 7.698127 0.000000 41 H 6.888238 7.830945 6.080898 7.124454 1.762494 42 H 5.942754 7.247203 5.552302 6.936090 1.774595 41 42 41 H 0.000000 42 H 1.763120 0.000000 Interatomic angles: C1-C2-N3=121.4868 C2-N3-C4=119.3652 N3-C4-C5=121.5101 C2-C1-C6=121.042 C1-C6-C7=122.4456 C6-C7-Si8=117.8105 C7-Si8-C9=109.2977 C7-Si8-C10=107.9873 C9-Si8-C10=106.5722 C7-Si8-C11=112.2219 C9-Si8-C11=110.2044 C10-Si8-C11=110.3725 C6-C7-Si12=110.3112 Si8-C7-Si12=121.9318 C7-Si12-C13=110.6804 C7-Si12-C14=110.6363 C13-Si12-C14=107.3372 C7-Si12-C15=108.5428 C13-Si12-C15=110.6428 C14-Si12-C15=108.9913 C2-N3-C16=121.1283 C4-N3-C16=119.5029 C2-C1-H17=118.323 C6-C1-H17=120.6 C1-C2-H18=121.6169 N3-C2-H18=116.8884 N3-C4-H19=116.5946 C5-C4-H19=121.8935 C4-C5-H20=118.5339 C6-C7-H21=105.3537 Si8-C7-H21=102.6912 Si12-C7-H21= 93.6246 Si8-C9-H22=108.924 Si8-C9-H23=114.8862 H22-C9-H23=107.0078 Si8-C9-H24=110.9901 H22-C9-H24=106.9603 H23-C9-H24=107.718 Si8-C10-H25=108.9604 Si8-C10-H26=111.657 H25-C10-H26=106.9028 Si8-C10-H27=113.905 H25-C10-H27=107.1647 H26-C10-H27=107.9301 Si8-C11-H28=109.4477 Si8-C11-H29=111.9478 H28-C11-H29=107.0329 Si8-C11-H30=113.8295 H28-C11-H30=106.9379 H29-C11-H30=107.3081 Si12-C13-H31=108.4874 Si12-C13-H32=113.2323 H31-C13-H32=107.1089 Si12-C13-H33=112.4942 H31-C13-H33=107.1283 H32-C13-H33=108.0827 Si12-C14-H34=108.1946 Si12-C14-H35=112.7632 H34-C14-H35=106.7826 Si12-C14-H36=113.5765 H34-C14-H36=106.4751 H35-C14-H36=108.6409 Si12-C15-H37=110.2803 Si12-C15-H38=111.9859 H37-C15-H38=107.1084 Si12-C15-H39=112.1434 H37-C15-H39=107.2843 H38-C15-H39=107.7905 N3-C16-H40=109.0809 N3-C16-H41=108.8159 H40-C16-H41=109.593 N3-C16-H42=109.0831 H40-C16-H42=110.5898 H41-C16-H42=109.6478 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.504195 -0.921225 0.632768 2 6 0 2.863179 -0.939405 0.745077 3 7 0 3.637592 -0.111371 0.025332 4 6 0 3.061788 0.748962 -0.837424 5 6 0 1.710603 0.811995 -0.983476 6 6 0 0.859930 -0.003885 -0.212018 7 6 0 -0.628458 0.006446 -0.403442 8 14 0 -1.583435 -1.650137 -0.131604 9 6 0 -0.555957 -3.081514 -0.810938 10 6 0 -3.158946 -1.587096 -1.156376 11 6 0 -1.992976 -1.947016 1.683483 12 14 0 -1.373406 1.735217 0.145834 13 6 0 -3.248654 1.708817 0.053052 14 6 0 -0.773573 3.110470 -0.996448 15 6 0 -0.801241 2.103102 1.899905 16 6 0 5.126355 -0.138978 0.153856 17 1 0 0.938094 -1.599472 1.229895 18 1 0 3.362385 -1.623624 1.396840 19 1 0 3.721127 1.371419 -1.404654 20 1 0 1.307113 1.487668 -1.702561 21 1 0 -0.782734 0.201150 -1.473382 22 1 0 -1.168774 -3.981125 -0.823684 23 1 0 0.337096 -3.313876 -0.239990 24 1 0 -0.251753 -2.889933 -1.838430 25 1 0 -3.627456 -2.569742 -1.145637 26 1 0 -2.951584 -1.346712 -2.197555 27 1 0 -3.892837 -0.878892 -0.790276 28 1 0 -2.531852 -2.887368 1.784310 29 1 0 -2.633963 -1.167667 2.088170 30 1 0 -1.117848 -2.012680 2.326498 31 1 0 -3.620861 2.699829 0.307259 32 1 0 -3.702028 1.009264 0.748548 33 1 0 -3.612331 1.476461 -0.944222 34 1 0 -1.335063 4.014109 -0.764620 35 1 0 -0.950351 2.891691 -2.047910 36 1 0 0.275036 3.357460 -0.865043 37 1 0 -1.208951 3.053587 2.238074 38 1 0 0.282361 2.177223 1.967881 39 1 0 -1.126970 1.342841 2.604996 40 1 0 5.559850 -0.354033 -0.810878 41 1 0 5.400564 -0.911402 0.853560 42 1 0 5.466906 0.818247 0.518146 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5433663 0.3064612 0.2335744 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1418.6189416129 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.66814674 A.U. after 12 cycles Convg = 0.6336D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000625390 0.013902989 -0.001127830 2 6 0.000063967 -0.001335689 0.000244533 3 7 0.000037013 0.000080825 -0.000146222 4 6 0.000211735 0.000183689 0.000068404 5 6 -0.000533519 0.001693397 -0.000399747 6 6 -0.004429136 -0.017374692 0.001495428 7 6 0.019098000 -0.000111874 -0.001753430 8 14 -0.000277667 0.003273096 -0.001336571 9 6 0.000482047 -0.000162631 0.000360815 10 6 -0.000027470 -0.000240843 -0.000019965 11 6 0.000047361 -0.000360886 0.000279315 12 14 -0.013119829 0.007996490 -0.000568603 13 6 0.000076436 -0.000416132 0.000035407 14 6 -0.000324762 -0.001838143 0.000794680 15 6 0.000853081 0.000666746 -0.000228537 16 6 -0.000058144 0.000037367 0.000062727 17 1 0.000165739 0.000138942 0.000208686 18 1 -0.000000320 0.000376067 0.000022514 19 1 -0.000014540 -0.000339515 -0.000001161 20 1 0.000876355 0.000231866 -0.000648676 21 1 -0.001668923 -0.006438239 0.002408720 22 1 0.000063122 0.000155784 -0.000131948 23 1 -0.000160655 -0.000255008 -0.000217144 24 1 -0.000058425 -0.000119227 0.000062555 25 1 0.000033173 -0.000041944 0.000075905 26 1 0.000063577 -0.000041171 -0.000082995 27 1 -0.000333782 0.000019910 0.000074229 28 1 -0.000172007 0.000142236 -0.000026424 29 1 0.000520213 0.000354896 -0.000085785 30 1 0.000196306 -0.000022691 0.000200225 31 1 -0.000065560 0.000073028 0.000081463 32 1 -0.000414268 -0.000160740 0.000183588 33 1 0.000190166 0.000351090 -0.000120228 34 1 -0.000488445 -0.000226499 -0.000401511 35 1 0.000300911 -0.000017691 0.000273392 36 1 0.000123738 0.000105643 0.000550749 37 1 -0.000198849 0.000259607 0.000142973 38 1 -0.000020277 -0.000045966 -0.000028090 39 1 -0.000411113 -0.000503320 -0.000273290 40 1 0.000013720 0.000011732 -0.000014855 41 1 -0.000013247 0.000005278 0.000000530 42 1 -0.000000330 -0.000007778 -0.000013826 ------------------------------------------------------------------- Cartesian Forces: Max 0.019098000 RMS 0.003087927 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000826( 1) 3 N 2 -0.000128( 2) 1 -0.004040( 42) 4 C 3 0.000932( 3) 2 -0.001128( 43) 1 0.008778( 82) 0 5 C 4 0.001070( 4) 3 0.000302( 44) 2 0.004203( 83) 0 6 C 1 -0.001456( 5) 2 -0.005701( 45) 3 0.007946( 84) 0 7 C 6 -0.000226( 6) 1 0.004085( 46) 2 0.001477( 85) 0 8 Si 7 -0.001120( 7) 6 0.004280( 47) 1 0.008682( 86) 0 9 C 8 0.000257( 8) 7 0.000232( 48) 6 -0.001369( 87) 0 10 C 8 -0.000030( 9) 7 0.001494( 49) 6 0.000057( 88) 0 11 C 8 -0.000445( 10) 7 -0.003235( 50) 6 -0.000174( 89) 0 12 Si 7 -0.000808( 11) 6 -0.003752( 51) 1 -0.047235( 90) 0 13 C 12 -0.000172( 12) 7 -0.000656( 52) 6 0.000694( 91) 0 14 C 12 -0.000139( 13) 7 -0.006924( 53) 6 -0.000942( 92) 0 15 C 12 0.000050( 14) 7 0.000615( 54) 6 -0.001260( 93) 0 16 C 3 0.000035( 15) 2 -0.000134( 55) 1 -0.000108( 94) 0 17 H 1 -0.000245( 16) 2 -0.000212( 56) 3 0.000247( 95) 0 18 H 2 0.000006( 17) 1 0.000046( 57) 6 -0.000647( 96) 0 19 H 4 -0.000005( 18) 3 -0.000014( 58) 2 0.000614( 97) 0 20 H 5 0.001062( 19) 4 0.000408( 59) 3 -0.000477( 98) 0 21 H 7 0.001910( 20) 6 -0.005841( 60) 1 0.012415( 99) 0 22 H 9 -0.000052( 21) 8 -0.000424( 61) 7 0.000038( 100) 0 23 H 9 -0.000164( 22) 8 0.000465( 62) 7 0.000455( 101) 0 24 H 9 0.000036( 23) 8 0.000291( 63) 7 -0.000029( 102) 0 25 H 10 -0.000030( 24) 8 -0.000069( 64) 7 -0.000158( 103) 0 26 H 10 0.000066( 25) 8 0.000185( 65) 7 -0.000019( 104) 0 27 H 10 -0.000102( 26) 8 -0.000322( 66) 7 -0.000537( 105) 0 28 H 11 0.000067( 27) 8 0.000441( 67) 7 0.000000( 106) 0 29 H 11 0.000450( 28) 8 -0.000773( 68) 7 -0.000465( 107) 0 30 H 11 0.000085( 29) 8 -0.000515( 69) 7 0.000179( 108) 0 31 H 13 0.000000( 30) 12 -0.000170( 70) 7 -0.000190( 109) 0 32 H 13 0.000314( 31) 12 -0.000648( 71) 7 -0.000342( 110) 0 33 H 13 -0.000147( 32) 12 0.000378( 72) 7 -0.000653( 111) 0 34 H 14 -0.000175( 33) 12 -0.001146( 73) 7 -0.000649( 112) 0 35 H 14 0.000099( 34) 12 0.000718( 74) 7 -0.000350( 113) 0 36 H 14 0.000573( 35) 12 0.000081( 75) 7 0.000007( 114) 0 37 H 15 0.000087( 36) 12 0.000711( 76) 7 0.000027( 115) 0 38 H 15 -0.000031( 37) 12 -0.000058( 77) 7 -0.000075( 116) 0 39 H 15 0.000458( 38) 12 -0.001074( 78) 7 0.000224( 117) 0 40 H 16 -0.000008( 39) 3 -0.000027( 79) 2 0.000034( 118) 0 41 H 16 0.000013( 40) 3 -0.000007( 80) 2 -0.000011( 119) 0 42 H 16 -0.000011( 41) 3 -0.000022( 81) 2 -0.000006( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.047235194 RMS 0.004866900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 4 out of a maximum of 130 on scan point 4 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 3 4 Eigenvalues --- -0.00989 0.00040 0.00252 0.00313 0.00430 Eigenvalues --- 0.00480 0.00571 0.00788 0.02776 0.03607 Eigenvalues --- 0.04089 0.05150 0.07574 0.07712 0.07758 Eigenvalues --- 0.07843 0.07888 0.07954 0.08061 0.08131 Eigenvalues --- 0.08151 0.08338 0.08512 0.08696 0.09096 Eigenvalues --- 0.09298 0.10336 0.12062 0.12167 0.15538 Eigenvalues --- 0.16730 0.17248 0.17777 0.18211 0.18323 Eigenvalues --- 0.18609 0.19014 0.19509 0.19716 0.20035 Eigenvalues --- 0.20346 0.20463 0.20543 0.21759 0.22024 Eigenvalues --- 0.22986 0.23092 0.24247 0.25709 0.28180 Eigenvalues --- 0.29628 0.29905 0.30160 0.30266 0.30944 Eigenvalues --- 0.31106 0.31342 0.31662 0.31884 0.32272 Eigenvalues --- 0.32446 0.32592 0.32757 0.33164 0.33459 Eigenvalues --- 0.33665 0.33737 0.34122 0.34378 0.34807 Eigenvalues --- 0.35100 0.35143 0.35238 0.36399 0.37286 Eigenvalues --- 0.37637 0.38257 0.38300 0.38346 0.38397 Eigenvalues --- 0.38409 0.38466 0.38507 0.38514 0.38557 Eigenvalues --- 0.38595 0.38748 0.38825 0.39025 0.39157 Eigenvalues --- 0.39291 0.39350 0.39485 0.39702 0.40189 Eigenvalues --- 0.40629 0.40865 0.41138 0.41244 0.41317 Eigenvalues --- 0.41620 0.43243 0.43696 0.44568 0.46478 Eigenvalues --- 0.47302 0.48153 0.49092 0.51788 0.53525 Eigenvalues --- 0.56319 0.57992 0.61391 0.63959 0.70958 Eigenvalues --- 0.79816 2.04223 3.43354 24.157861000.00000 RFO step: Lambda=-1.62716727D-02. Quartic linear search produced a step of 0.93623. Maximum step size ( 0.071) exceeded in Quadratic search. -- Step size scaled by 0.049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57709 -0.00083 -0.00019 0.00077 0.00058 2.57767 r2 2.53772 -0.00013 -0.00032 -0.00034 -0.00066 2.53706 r3 2.54663 0.00093 -0.00049 0.00038 -0.00011 2.54652 r4 2.57100 0.00107 0.00011 -0.00010 0.00002 2.57102 r5 2.65253 -0.00146 0.00081 -0.00147 -0.00067 2.65186 r6 2.83588 -0.00023 0.00191 0.00291 0.00482 2.84070 r7 3.64974 -0.00112 -0.00035 0.00102 0.00067 3.65041 r8 3.56855 0.00026 0.00048 0.00104 0.00152 3.57007 r9 3.55367 -0.00003 0.00022 0.00010 0.00033 3.55400 r10 3.56072 -0.00044 -0.00013 0.00016 0.00003 3.56075 r11 3.70565 -0.00081 0.00397 -0.00281 0.00116 3.70680 r12 3.54839 -0.00017 0.00009 0.00023 0.00032 3.54871 r13 3.56349 -0.00014 0.00065 0.00025 0.00090 3.56439 r14 3.55524 0.00005 0.00000 0.00038 0.00038 3.55561 r15 2.82430 0.00003 -0.00009 0.00019 0.00009 2.82439 r16 2.01506 -0.00024 -0.00022 -0.00050 -0.00072 2.01434 r17 2.01958 0.00001 0.00000 0.00001 0.00001 2.01959 r18 2.02115 -0.00001 0.00002 -0.00003 -0.00001 2.02114 r19 2.01451 0.00106 -0.00138 0.00092 -0.00046 2.01405 r20 2.07568 0.00191 0.00177 -0.00093 0.00084 2.07651 r21 2.05712 -0.00005 0.00004 0.00009 0.00013 2.05725 r22 2.05061 -0.00016 -0.00038 -0.00012 -0.00050 2.05011 r23 2.05710 0.00004 0.00009 0.00002 0.00011 2.05720 r24 2.05730 -0.00003 0.00005 0.00004 0.00009 2.05738 r25 2.05697 0.00007 0.00006 0.00002 0.00008 2.05705 r26 2.04770 -0.00010 -0.00039 -0.00019 -0.00058 2.04712 r27 2.05695 0.00007 0.00003 -0.00011 -0.00008 2.05688 r28 2.05453 0.00045 0.00005 0.00016 0.00021 2.05473 r29 2.05592 0.00009 -0.00001 -0.00002 -0.00003 2.05589 r30 2.05734 0.00000 0.00002 0.00011 0.00013 2.05747 r31 2.05158 0.00031 -0.00007 -0.00006 -0.00013 2.05145 r32 2.05347 -0.00015 -0.00017 -0.00017 -0.00034 2.05313 r33 2.05762 -0.00017 0.00016 0.00009 0.00024 2.05786 r34 2.05684 0.00010 0.00003 -0.00010 -0.00006 2.05678 r35 2.05090 0.00057 -0.00080 0.00051 -0.00029 2.05061 r36 2.05625 0.00009 -0.00010 -0.00005 -0.00015 2.05610 r37 2.05651 -0.00003 0.00027 -0.00019 0.00008 2.05659 r38 2.05385 0.00046 0.00003 0.00031 0.00034 2.05419 r39 2.03957 -0.00001 0.00001 -0.00002 -0.00002 2.03956 r40 2.03654 0.00001 0.00000 0.00000 0.00000 2.03654 r41 2.03965 -0.00001 0.00000 -0.00002 -0.00002 2.03963 a1 2.12034 -0.00404 -0.00018 0.00031 0.00013 2.12047 a2 2.08331 -0.00113 -0.00087 0.00049 -0.00037 2.08294 a3 2.12075 0.00030 0.00070 -0.00085 -0.00015 2.12060 a4 2.11258 -0.00570 0.00170 -0.00108 0.00062 2.11320 a5 2.13708 0.00408 -0.00331 0.00689 0.00359 2.14067 a6 2.05618 0.00428 0.00261 -0.00087 0.00174 2.05793 a7 1.90761 0.00023 0.00155 0.00170 0.00325 1.91085 a8 1.88473 0.00149 0.00216 0.00225 0.00441 1.88915 a9 1.95864 -0.00323 -0.00065 -0.00257 -0.00322 1.95542 a10 1.92529 -0.00375 0.01205 -0.00826 0.00379 1.92909 a11 1.93174 -0.00066 -0.00024 0.00439 0.00416 1.93589 a12 1.93097 -0.00692 0.01252 -0.00475 0.00777 1.93873 a13 1.89443 0.00062 -0.00355 -0.00186 -0.00541 1.88902 a14 2.11409 -0.00013 0.00046 -0.00027 0.00019 2.11428 a15 2.06513 -0.00021 -0.00128 -0.00052 -0.00180 2.06332 a16 2.12262 0.00005 -0.00015 -0.00019 -0.00035 2.12227 a17 2.03496 -0.00001 0.00005 0.00007 0.00012 2.03508 a18 2.06881 0.00041 -0.00217 0.00089 -0.00128 2.06752 a19 1.83877 -0.00584 -0.00510 0.00052 -0.00458 1.83419 a20 1.90108 -0.00042 -0.00131 -0.00187 -0.00317 1.89791 a21 2.00514 0.00046 0.00297 0.00228 0.00525 2.01039 a22 1.93714 0.00029 -0.00098 0.00030 -0.00068 1.93646 a23 1.90172 -0.00007 -0.00135 -0.00143 -0.00278 1.89894 a24 1.94878 0.00019 0.00028 0.00047 0.00075 1.94954 a25 1.98802 -0.00032 0.00116 0.00092 0.00207 1.99009 a26 1.91022 0.00044 0.00007 0.00153 0.00160 1.91183 a27 1.95386 -0.00077 -0.00117 -0.00078 -0.00195 1.95190 a28 1.98670 -0.00052 0.00125 -0.00058 0.00067 1.98737 a29 1.89346 -0.00017 -0.00143 -0.00129 -0.00272 1.89074 a30 1.97628 -0.00065 0.00053 0.00055 0.00108 1.97736 a31 1.96339 0.00038 0.00076 0.00069 0.00145 1.96484 a32 1.88835 -0.00115 -0.00442 -0.00108 -0.00550 1.88285 a33 1.96809 0.00072 0.00147 0.00070 0.00217 1.97026 a34 1.98228 0.00008 0.00361 0.00003 0.00364 1.98593 a35 1.92475 0.00071 0.00192 -0.00007 0.00185 1.92660 a36 1.95452 -0.00006 -0.00075 0.00119 0.00044 1.95496 a37 1.95727 -0.00107 -0.00137 -0.00116 -0.00253 1.95474 a38 1.90382 -0.00003 0.00004 -0.00012 -0.00008 1.90374 a39 1.89920 -0.00001 -0.00007 0.00003 -0.00004 1.89916 a40 1.90386 -0.00002 -0.00003 -0.00011 -0.00014 1.90372 d1 -0.01126 0.00878 -0.00234 0.00156 -0.00078 -0.01203 d2 0.01634 0.00420 0.00290 -0.00100 0.00190 0.01824 d3 -0.03516 0.00795 -0.00615 0.00473 -0.00142 -0.03658 d4 3.09594 0.00148 -0.00475 -0.00392 -0.00868 3.08726 d6 5.61092 -0.00137 -0.00394 -0.01746 -0.02140 5.58952 d7 3.59406 0.00006 -0.00065 -0.01630 -0.01695 3.57711 d8 1.46700 -0.00017 -0.00167 -0.01738 -0.01905 1.44795 d10 3.22803 0.00069 0.00747 0.01697 0.02444 3.25247 d11 1.15371 -0.00094 0.00959 0.01350 0.02309 1.17680 d12 5.35045 -0.00126 0.00552 0.01450 0.02002 5.37047 d13 3.14256 -0.00011 -0.00055 -0.00001 -0.00055 3.14201 d14 3.14377 0.00025 0.00073 -0.00008 0.00065 3.14441 d15 3.12477 -0.00065 -0.00301 0.00015 -0.00286 3.12191 d16 3.16630 0.00061 0.00297 0.00095 0.00392 3.17023 d17 3.17590 -0.00048 0.00571 -0.00054 0.00517 3.18107 d18 3.83758 0.01241 0.04490 0.02441 0.06931 3.90689 d19 3.32167 0.00004 0.00426 0.01074 0.01499 3.33666 d20 1.22738 0.00045 0.00337 0.01130 0.01467 1.24205 d21 5.37253 -0.00003 0.00238 0.00921 0.01159 5.38411 d22 2.98163 -0.00016 -0.00371 -0.01349 -0.01720 2.96443 d23 0.92472 -0.00002 -0.00264 -0.01262 -0.01526 0.90946 d24 5.06867 -0.00054 -0.00408 -0.01391 -0.01799 5.05068 d25 3.13820 0.00000 0.00360 0.00829 0.01189 3.15010 d26 1.06994 -0.00047 0.00432 0.00757 0.01189 1.08183 d27 5.22534 0.00018 0.00493 0.00937 0.01430 5.23965 d28 3.19950 -0.00019 0.00045 -0.00208 -0.00163 3.19787 d29 1.12680 -0.00034 0.00109 -0.00125 -0.00017 1.12663 d30 5.26476 -0.00065 -0.00022 -0.00274 -0.00296 5.26180 d31 2.97776 -0.00065 -0.00636 -0.01555 -0.02191 2.95585 d32 0.92048 -0.00035 -0.00392 -0.01485 -0.01877 0.90171 d33 5.03688 0.00001 -0.00967 -0.01531 -0.02498 5.01191 d34 3.15291 0.00003 -0.00072 -0.00056 -0.00128 3.15163 d35 1.07300 -0.00007 -0.00195 -0.00135 -0.00330 1.06969 d36 5.23849 0.00022 0.00041 -0.00165 -0.00124 5.23725 d37 2.11499 0.00003 0.00086 0.00321 0.00407 2.11906 d38 6.31216 -0.00001 0.00087 0.00324 0.00411 6.31627 d39 4.22496 -0.00001 0.00094 0.00308 0.00402 4.22898 d5 5.82252 0.00868 0.03646 0.02832 0.06478 5.88731 d9 2.09440 -0.04724 0.00000 0.00000 0.00000 2.09440 Item Value Threshold Converged? Maximum Force 0.012415 0.002500 NO RMS Force 0.002266 0.001667 NO Maximum Displacement 0.069310 0.010000 NO RMS Displacement 0.011395 0.006667 NO Predicted change in Energy=-1.125714D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.364046( 1) 3 3 N 2 1.342554( 2) 1 121.494( 42) 4 4 C 3 1.347559( 3) 2 119.344( 43) 1 -0.689( 82) 0 5 5 C 4 1.360526( 4) 3 121.501( 44) 2 1.045( 83) 0 6 6 C 1 1.403304( 5) 2 121.077( 45) 3 -2.096( 84) 0 7 7 C 6 1.503234( 6) 1 122.651( 46) 2 176.887( 85) 0 8 8 Si 7 1.931712( 7) 6 117.910( 47) 1 337.318( 86) 0 9 9 C 8 1.889202( 8) 7 109.484( 48) 6 320.256( 87) 0 10 10 C 8 1.880697( 9) 7 108.240( 49) 6 204.953( 88) 0 11 11 C 8 1.884266( 10) 7 112.038( 50) 6 82.961( 89) 0 12 12 Si 7 1.961556( 11) 6 110.528( 51) 1 120.000( 90) 0 13 13 C 12 1.877897( 12) 7 110.919( 52) 6 186.353( 91) 0 14 14 C 12 1.886193( 13) 7 111.081( 53) 6 67.426( 92) 0 15 15 C 12 1.881549( 14) 7 108.233( 54) 6 307.705( 93) 0 16 16 C 3 1.494605( 15) 2 121.139( 55) 1 180.024( 94) 0 17 17 H 1 1.065943( 16) 2 118.220( 56) 3 180.162( 95) 0 18 18 H 2 1.068721( 17) 1 121.597( 57) 6 178.872( 96) 0 19 19 H 4 1.069542( 18) 3 116.602( 58) 2 181.641( 97) 0 20 20 H 5 1.065788( 19) 4 118.460( 59) 3 182.262( 98) 0 21 21 H 7 1.098843( 20) 6 105.091( 60) 1 223.848( 99) 0 22 22 H 9 1.088648( 21) 8 108.742( 61) 7 191.177(100) 0 23 23 H 9 1.084872( 22) 8 115.187( 62) 7 71.164(101) 0 24 24 H 9 1.088624( 23) 8 110.951( 63) 7 308.487(102) 0 25 25 H 10 1.088719( 24) 8 108.801( 64) 7 169.850(103) 0 26 26 H 10 1.088545( 25) 8 111.700( 65) 7 52.108(104) 0 27 27 H 10 1.083289( 26) 8 114.024( 66) 7 289.382(105) 0 28 28 H 11 1.088452( 27) 8 109.540( 67) 7 180.487(106) 0 29 29 H 11 1.087319( 28) 8 111.836( 68) 7 61.984(107) 0 30 30 H 11 1.087929( 29) 8 113.868( 69) 7 300.210(108) 0 31 31 H 13 1.088767( 30) 12 108.331( 70) 7 183.225(109) 0 32 32 H 13 1.085583( 31) 12 113.294( 71) 7 64.551(110) 0 33 33 H 13 1.086470( 32) 12 112.577( 72) 7 301.479(111) 0 34 34 H 14 1.088972( 33) 12 107.880( 73) 7 169.358(112) 0 35 35 H 14 1.088400( 34) 12 112.888( 74) 7 51.664(113) 0 36 36 H 14 1.085135( 35) 12 113.785( 75) 7 287.161(114) 0 37 37 H 15 1.088041( 36) 12 110.386( 76) 7 180.575(115) 0 38 38 H 15 1.088300( 37) 12 112.011( 77) 7 61.289(116) 0 39 39 H 15 1.087032( 38) 12 111.999( 78) 7 300.072(117) 0 40 40 H 16 1.079288( 39) 3 109.076( 79) 2 121.413(118) 0 41 41 H 16 1.077689( 40) 3 108.814( 80) 2 361.896(119) 0 42 42 H 16 1.079325( 41) 3 109.075( 81) 2 242.303(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.364046 3 7 0 1.144787 0.000000 2.065412 4 6 0 2.321491 -0.014135 1.408844 5 6 0 2.377208 -0.007275 0.049477 6 6 0 1.201084 0.043952 -0.724380 7 6 0 1.245815 -0.023193 -2.225448 8 14 0 -0.255812 -0.823420 -3.139923 9 6 0 -0.849860 -2.334145 -2.173537 10 6 0 0.342684 -1.467714 -4.802364 11 6 0 -1.670706 0.397851 -3.378727 12 14 0 2.079798 1.592379 -2.961720 13 6 0 1.968788 1.609466 -4.836256 14 6 0 3.910605 1.674406 -2.515464 15 6 0 1.202386 3.090559 -2.236576 16 6 0 1.135531 -0.000533 3.559989 17 1 0 -0.939243 0.002651 -0.504035 18 1 0 -0.910158 -0.015377 1.923993 19 1 0 3.205346 -0.040898 2.010511 20 1 0 3.332808 -0.056104 -0.419937 21 1 0 2.064951 -0.718252 -2.456456 22 1 0 -1.556124 -2.887981 -2.789663 23 1 0 -1.350900 -2.115112 -1.236558 24 1 0 -0.022514 -3.007716 -1.956966 25 1 0 -0.443386 -2.076098 -5.246518 26 1 0 1.215781 -2.108868 -4.694886 27 1 0 0.585749 -0.689303 -5.515463 28 1 0 -2.495875 -0.096137 -3.888430 29 1 0 -1.375496 1.243238 -3.995521 30 1 0 -2.066902 0.799890 -2.448682 31 1 0 2.492492 2.491040 -5.202280 32 1 0 0.949561 1.667538 -5.205436 33 1 0 2.443752 0.744127 -5.290145 34 1 0 4.361439 2.475579 -3.099185 35 1 0 4.448814 0.762354 -2.766672 36 1 0 4.096788 1.912471 -1.473264 37 1 0 1.632182 4.009087 -2.630805 38 1 0 1.294953 3.132569 -1.153034 39 1 0 0.142886 3.099032 -2.479529 40 1 0 1.665168 -0.871056 3.915708 41 1 0 0.113854 -0.034624 3.901202 42 1 0 1.607265 0.902622 3.915969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364046 0.000000 3 N 2.361454 1.342554 0.000000 4 C 2.715577 2.321966 1.347559 0.000000 5 C 2.377734 2.716480 2.362818 1.360526 0.000000 6 C 1.403304 2.409576 2.790706 2.410255 1.408810 7 C 2.550532 3.799613 4.292112 3.790150 2.540785 8 Si 3.256160 4.585760 5.453000 5.290436 4.215585 9 C 3.300721 4.322613 5.234074 5.317270 4.557421 10 C 5.033320 6.347931 7.068514 6.678897 5.460085 11 C 3.790163 5.044149 6.141981 6.247255 5.319992 12 Si 3.953861 5.057023 5.355556 4.662739 3.422668 13 C 5.464053 6.701511 7.134590 6.462333 5.162465 14 C 4.942067 5.757348 5.606943 4.558140 3.429035 15 C 3.999945 4.895076 5.297355 4.917378 4.025273 16 C 3.736703 2.472164 1.494605 2.456442 3.723641 17 H 1.065943 2.090911 3.308360 3.780446 3.362339 18 H 2.128467 1.068721 2.059862 3.272451 3.784264 19 H 3.783923 3.270143 2.061697 1.069542 2.128990 20 H 3.359628 3.780655 3.311728 2.090206 1.065788 21 H 3.288477 4.401834 4.670105 3.937275 2.623489 22 H 4.306295 5.292944 6.261558 6.397058 5.641833 23 H 2.797803 3.614107 4.648134 4.989860 4.471650 24 H 3.588395 4.480623 5.156401 5.077850 4.334412 25 H 5.659746 6.943078 7.765101 7.496004 6.346916 26 H 5.288422 6.529633 7.081949 6.547215 5.317385 27 H 5.589148 6.938723 7.632649 7.170403 5.885834 28 H 4.621529 5.816111 6.979391 7.160646 6.265936 29 H 4.404750 5.671207 6.680747 6.667523 5.657613 30 H 3.302719 4.410080 5.597483 5.899249 5.161631 31 H 6.283432 7.452143 7.800061 7.071924 5.816857 32 H 5.547875 6.844008 7.462173 6.961244 5.697130 33 H 5.874630 7.127686 7.506348 6.742875 5.392643 34 H 5.895387 6.713499 6.568745 5.539169 4.473903 35 H 5.294110 6.118493 5.903119 4.750092 3.579745 36 H 4.755178 5.337747 4.989397 3.894873 2.993512 37 H 5.065366 5.890300 6.193931 5.742841 4.885708 38 H 3.580416 4.222035 4.493766 4.185540 3.532129 39 H 3.971458 4.939381 5.591448 5.436687 4.586634 40 H 4.343305 3.168991 2.110245 2.729367 4.025030 41 H 3.903016 2.539945 2.105741 3.329554 4.467584 42 H 4.328145 3.148069 2.110254 2.763375 4.046046 6 7 8 9 10 6 C 0.000000 7 C 1.503234 0.000000 8 Si 2.951225 1.931712 0.000000 9 C 3.458580 3.120103 1.889202 0.000000 10 C 4.433050 3.089139 1.880697 3.013900 0.000000 11 C 3.926573 3.164399 1.884266 3.096784 3.092056 12 Si 2.859275 1.961556 3.364955 4.962028 3.971109 13 C 4.466287 3.163002 3.707469 5.530543 3.480574 14 C 3.634262 3.172863 4.897766 6.232770 5.275689 15 C 3.401257 3.114075 4.273361 5.800267 5.300963 16 C 4.285101 5.786532 6.892154 6.500834 8.527025 17 H 2.152036 2.781799 2.845589 2.873298 4.720269 18 H 3.387439 4.676125 5.169560 4.708511 6.994482 19 H 3.391739 4.667272 6.254512 6.261784 7.526347 20 H 2.155677 2.759799 4.567854 5.075362 5.489913 21 H 2.080218 1.098843 2.421596 3.344738 3.005192 22 H 4.523696 4.046753 2.464935 1.088648 3.110240 23 H 3.381790 3.478068 2.547643 1.084872 4.000290 24 H 3.511288 3.253939 2.494987 1.088624 3.255958 25 H 5.258196 4.024261 2.458074 3.110470 1.088719 26 H 4.516610 3.232502 2.497173 3.267235 1.088545 27 H 4.885773 3.421051 2.523767 3.991860 1.083289 28 H 4.868095 4.095251 2.471253 3.264798 3.282364 29 H 4.333292 3.407093 2.501363 4.048899 3.309440 30 H 3.771524 3.420730 2.528438 3.373288 4.060536 31 H 5.263797 4.091101 4.774111 6.605074 4.522537 32 H 4.772752 3.438993 3.453135 5.333272 3.218784 33 H 4.783375 3.378787 3.790555 5.480592 3.089443 34 H 4.641158 4.088324 5.674862 7.151776 5.882242 35 H 3.903179 3.342037 4.978704 6.165716 5.096817 36 H 3.526654 3.527126 5.404440 6.556939 6.049946 37 H 4.420700 4.070980 5.213142 6.826874 6.031071 38 H 3.119633 3.333365 4.690677 5.960420 5.948700 39 H 3.678837 3.321039 3.997588 5.531599 5.127440 40 H 4.752161 6.213576 7.312617 6.748696 8.837972 41 H 4.752289 6.230353 7.094807 6.566505 8.823727 42 H 4.736575 6.221317 7.499059 7.320943 9.122882 11 12 13 14 15 11 C 0.000000 12 Si 3.958165 0.000000 13 C 4.103452 1.877897 0.000000 14 C 5.790150 1.886193 3.026705 0.000000 15 C 4.099980 1.881549 3.088583 3.068829 0.000000 16 C 7.495295 6.779506 8.589722 6.886042 6.569588 17 H 2.992503 4.205004 5.459545 5.510139 4.138049 18 H 5.372898 5.949362 7.525251 6.767857 5.605356 19 H 7.280953 5.353274 7.150594 4.891228 5.644079 20 H 5.830580 3.278443 4.913099 2.778443 4.211931 21 H 4.006420 2.365276 3.330310 3.022373 3.911446 22 H 3.340183 5.772622 6.069643 7.125706 6.607437 23 H 3.317552 5.337730 6.152287 6.609045 5.883733 24 H 4.041760 5.156561 5.794304 6.140327 6.226357 25 H 3.333974 5.004446 4.423831 6.362560 6.201827 26 H 4.043232 4.177275 3.796447 5.130801 5.751305 27 H 3.292284 3.736290 2.767392 5.063772 5.041696 28 H 1.088452 4.964541 4.872441 6.786962 5.153717 29 H 1.087319 3.623493 3.467737 5.506300 3.626563 30 H 1.087929 4.252808 4.758436 6.041509 3.997549 31 H 5.003899 2.449085 1.088767 3.145937 3.289255 32 H 3.437262 2.513433 1.085583 4.000472 3.301975 33 H 4.549966 2.504707 1.086470 3.273519 4.046111 34 H 6.386068 2.450474 3.080964 1.088972 3.331952 35 H 6.160843 2.517781 3.339356 1.088400 4.029991 36 H 6.260099 2.527095 3.991229 1.085135 3.216846 37 H 4.950704 2.479988 3.276507 3.264237 1.088041 38 H 4.607333 2.501902 4.042279 3.289998 1.088300 39 H 3.375507 2.500827 3.332699 4.028219 1.087032 40 H 8.120774 7.317066 9.101761 7.271956 7.332064 41 H 7.507933 7.322006 9.082234 7.649163 6.973090 42 H 8.013269 6.928324 8.788161 6.874908 6.542539 16 17 18 19 20 16 C 0.000000 17 H 4.563002 0.000000 18 H 2.619455 2.428269 0.000000 19 H 2.585854 4.847933 4.116492 0.000000 20 H 4.546528 4.273282 4.847517 2.433836 0.000000 21 H 6.129971 3.654699 5.341689 4.659732 2.488637 22 H 7.476660 3.736361 5.557669 7.336154 6.126727 23 H 5.801779 2.278370 3.819977 5.967009 5.181071 24 H 6.389132 3.466080 4.980347 5.912865 4.725744 25 H 9.184525 5.201751 7.475338 8.373754 6.452589 26 H 8.520239 5.163901 7.260295 7.293642 5.193345 27 H 9.118140 5.283825 7.618230 7.995186 5.823372 28 H 8.287050 3.726526 6.025387 8.203931 6.782743 29 H 8.058409 3.730932 6.069704 7.661955 6.053199 30 H 6.855682 2.385133 4.595977 6.956144 5.831415 31 H 9.210138 6.327906 8.285163 7.677450 5.483145 32 H 8.924669 5.333161 7.557746 7.750949 5.617100 33 H 8.977239 5.907731 7.991830 7.382132 5.014949 34 H 7.802705 6.399016 7.695902 5.811902 3.826992 35 H 7.182372 5.893032 7.164201 5.001290 2.724428 36 H 6.145100 5.472515 6.350390 4.092311 2.359756 37 H 7.392539 5.214106 6.588322 6.357597 4.930095 38 H 5.661654 3.899900 4.923431 4.871193 3.854597 39 H 6.860643 3.828989 5.495403 6.276805 4.936841 40 H 1.079288 5.203888 3.366217 2.586714 4.716247 41 H 1.077689 4.529516 2.226730 3.623820 5.388355 42 H 1.079325 5.179873 3.338878 2.659862 4.764109 21 22 23 24 25 21 H 0.000000 22 H 4.234493 0.000000 23 H 3.886824 1.746878 0.000000 24 H 3.138254 1.749194 1.755090 0.000000 25 H 3.989980 2.816642 4.111555 3.444734 0.000000 26 H 2.768659 3.452586 4.306730 3.136480 1.748773 27 H 3.398000 4.105093 4.908418 4.290445 1.747756 28 H 4.820655 3.144012 3.524153 4.280813 3.158695 29 H 4.248864 4.307399 4.346378 4.904781 3.667671 30 H 4.401934 3.738657 3.237150 4.349617 4.328394 31 H 4.245221 7.151634 7.191332 6.862480 5.429556 32 H 3.806965 5.732990 5.945802 5.775421 3.994596 33 H 3.211205 5.953455 6.245495 5.591858 4.036229 34 H 3.985915 7.992567 7.561391 7.112681 6.958099 35 H 2.823337 7.027428 6.652649 5.904390 6.175764 36 H 3.466371 7.532108 6.778993 6.435126 7.124556 37 H 4.750307 7.600005 6.953309 7.240690 6.941138 38 H 4.137709 6.859608 5.877556 6.331282 6.848988 39 H 4.273935 6.231143 5.564501 6.131297 5.897619 40 H 6.386521 7.707575 6.098375 6.473167 9.478635 41 H 6.685352 7.463119 5.733281 6.570845 9.389298 42 H 6.591245 8.327137 6.663782 7.241429 9.850335 26 27 28 29 30 26 H 0.000000 27 H 1.756546 0.000000 28 H 4.298587 3.534896 0.000000 29 H 4.294234 3.145063 1.749470 0.000000 30 H 4.927709 4.319653 1.749216 1.751374 0.000000 31 H 4.800686 3.721335 5.770918 4.239648 5.588414 32 H 3.820049 2.404823 4.088531 2.655149 4.177506 33 H 3.162567 2.357471 5.202958 4.063474 5.331325 34 H 5.784339 5.487323 7.366097 5.935866 6.674927 35 H 4.734388 4.958471 7.086893 5.971927 6.523579 36 H 5.903407 5.952814 7.302790 6.062635 6.338797 37 H 6.470177 5.611696 5.956118 4.307958 4.900544 38 H 6.326425 5.842984 5.681313 4.333660 4.292105 39 H 5.760307 4.874885 4.376891 2.836845 3.189070 40 H 8.710710 9.494481 8.878027 8.735184 7.564779 41 H 8.911199 9.451183 8.215403 8.136912 6.765585 42 H 9.130671 9.619233 8.873665 8.461948 7.349751 31 32 33 34 35 31 H 0.000000 32 H 1.748943 0.000000 33 H 1.749799 1.758542 0.000000 34 H 2.813576 4.090248 3.387588 0.000000 35 H 3.570397 4.360241 3.223122 1.747381 0.000000 36 H 4.100497 4.888163 4.320432 1.740905 1.766237 37 H 3.107585 3.546484 4.288437 3.165417 4.300366 38 H 4.271072 4.322913 4.913256 3.690864 4.262462 39 H 3.647421 3.182840 4.328871 4.309159 4.907497 40 H 9.753249 9.494832 9.378846 8.226699 7.420978 41 H 9.742191 9.301969 9.513976 8.564374 7.992971 42 H 9.297805 9.177021 9.245397 7.698835 7.263041 36 37 38 39 40 36 H 0.000000 37 H 3.436565 0.000000 38 H 3.072697 1.750947 0.000000 39 H 4.248980 1.751881 1.757262 0.000000 40 H 6.534663 8.165398 6.469793 7.679714 0.000000 41 H 6.967052 7.830966 6.080412 7.108753 1.762500 42 H 6.021740 7.246448 5.546621 6.918889 1.774623 41 42 41 H 0.000000 42 H 1.763213 0.000000 Interatomic angles: C1-C2-N3=121.4942 C2-N3-C4=119.3437 N3-C4-C5=121.5015 C2-C1-C6=121.0774 C1-C6-C7=122.6511 C6-C7-Si8=117.9105 C7-Si8-C9=109.4839 C7-Si8-C10=108.2402 C9-Si8-C10=106.1578 C7-Si8-C11=112.0376 C9-Si8-C11=110.3044 C10-Si8-C11=110.4245 C6-C7-Si12=110.5285 Si8-C7-Si12=119.604 C7-Si12-C13=110.9185 C7-Si12-C14=111.0813 C13-Si12-C14=107.0466 C7-Si12-C15=108.2329 C13-Si12-C15=110.481 C14-Si12-C15=109.076 C2-N3-C16=121.1394 C4-N3-C16=119.5131 C2-C1-H17=118.2197 C6-C1-H17=120.6639 C1-C2-H18=121.597 N3-C2-H18=116.9021 N3-C4-H19=116.6017 C5-C4-H19=121.8941 C4-C5-H20=118.4604 C6-C7-H21=105.0915 Si8-C7-H21=102.5872 Si12-C7-H21= 97.1877 Si8-C9-H22=108.7422 Si8-C9-H23=115.1869 H22-C9-H23=106.9714 Si8-C9-H24=110.951 H22-C9-H24=106.9097 H23-C9-H24=107.7039 Si8-C10-H25=108.8013 Si8-C10-H26=111.7002 H25-C10-H26=106.8731 Si8-C10-H27=114.0238 H25-C10-H27=107.1571 H26-C10-H27=107.9545 Si8-C11-H28=109.5396 Si8-C11-H29=111.8359 H28-C11-H29=107.0408 Si8-C11-H30=113.8681 H28-C11-H30=106.975 H29-C11-H30=107.2471 Si12-C13-H31=108.3315 Si12-C13-H32=113.2943 H31-C13-H32=107.0954 Si12-C13-H33=112.5772 H31-C13-H33=107.1081 H32-C13-H33=108.118 Si12-C14-H34=107.8796 Si12-C14-H35=112.8877 H34-C14-H35=106.7425 Si12-C14-H36=113.7852 H34-C14-H36=106.4024 H35-C14-H36=108.7034 Si12-C15-H37=110.3863 Si12-C15-H38=112.011 H37-C15-H38=107.1311 Si12-C15-H39=111.9985 H37-C15-H39=107.3046 H38-C15-H39=107.7657 N3-C16-H40=109.0765 N3-C16-H41=108.8137 H40-C16-H41=109.5942 N3-C16-H42=109.0751 H40-C16-H42=110.5937 H41-C16-H42=109.6572 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.515061 -0.934386 0.595373 2 6 0 2.873404 -0.951303 0.718825 3 7 0 3.651228 -0.104263 0.026030 4 6 0 3.079849 0.774089 -0.821282 5 6 0 1.729622 0.837153 -0.976006 6 6 0 0.874391 0.001609 -0.230893 7 6 0 -0.613306 0.009068 -0.446336 8 14 0 -1.580514 -1.633530 -0.133456 9 6 0 -0.569538 -3.092898 -0.779410 10 6 0 -3.156189 -1.593430 -1.159448 11 6 0 -1.989057 -1.877123 1.689786 12 14 0 -1.384725 1.714569 0.140076 13 6 0 -3.260137 1.666184 0.056492 14 6 0 -0.818246 3.132056 -0.967877 15 6 0 -0.812542 2.044698 1.901851 16 6 0 5.138945 -0.130071 0.167012 17 1 0 0.947840 -1.628467 1.172216 18 1 0 3.368805 -1.648811 1.359313 19 1 0 3.741887 1.409542 -1.370668 20 1 0 1.331344 1.524865 -1.686169 21 1 0 -0.745214 0.162630 -1.526370 22 1 0 -1.199137 -3.981018 -0.781342 23 1 0 0.315753 -3.333582 -0.200379 24 1 0 -0.256447 -2.924478 -1.808347 25 1 0 -3.616825 -2.579565 -1.133745 26 1 0 -2.950489 -1.367929 -2.204324 27 1 0 -3.895734 -0.885922 -0.804455 28 1 0 -2.524482 -2.815699 1.820639 29 1 0 -2.633067 -1.087350 2.068961 30 1 0 -1.114282 -1.917809 2.335312 31 1 0 -3.640731 2.647682 0.334382 32 1 0 -3.701910 0.947449 0.739682 33 1 0 -3.627737 1.452150 -0.943246 34 1 0 -1.415899 4.008385 -0.721468 35 1 0 -0.976849 2.931760 -2.025866 36 1 0 0.218353 3.416411 -0.819134 37 1 0 -1.229932 2.980891 2.266765 38 1 0 0.270391 2.128355 1.970072 39 1 0 -1.128459 1.261353 2.586105 40 1 0 5.581668 -0.316721 -0.799435 41 1 0 5.409906 -0.920657 0.847430 42 1 0 5.472451 0.817956 0.560663 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5494878 0.3050834 0.2333965 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1419.5719589675 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.66911650 A.U. after 12 cycles Convg = 0.8630D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000640456 0.014676307 -0.001166359 2 6 0.000093111 -0.001034492 0.000427423 3 7 0.000041123 0.000010280 -0.000310509 4 6 0.000241358 0.000115571 0.000248393 5 6 -0.000641103 0.001605925 -0.000846227 6 6 -0.004264913 -0.018204963 0.002150533 7 6 0.015778237 -0.000254464 -0.002170842 8 14 -0.000428564 0.001810978 -0.000627221 9 6 0.000255287 -0.000380748 0.000078172 10 6 -0.000023166 -0.000194678 -0.000072305 11 6 0.000015775 -0.000179129 0.000130693 12 14 -0.010015332 0.005501501 0.000380775 13 6 -0.000230997 -0.000014168 -0.000073742 14 6 -0.000351367 -0.001532298 0.000469785 15 6 0.000261353 0.000278692 -0.000057481 16 6 -0.000074382 0.000026599 0.000099304 17 1 0.000217573 0.000151005 0.000201958 18 1 0.000004983 0.000258900 0.000032708 19 1 -0.000018257 -0.000204399 -0.000001130 20 1 0.001311535 0.000816592 -0.001171689 21 1 -0.000945968 -0.002572976 0.001167091 22 1 0.000049829 0.000072872 -0.000040841 23 1 -0.000214354 -0.000257299 -0.000255552 24 1 -0.000036513 -0.000092368 0.000070278 25 1 0.000032229 -0.000045558 0.000071720 26 1 0.000069266 0.000013470 -0.000047971 27 1 -0.000268865 -0.000131314 0.000082893 28 1 -0.000084020 0.000116202 -0.000037623 29 1 0.000269382 0.000194580 -0.000043691 30 1 0.000205719 -0.000125297 0.000290669 31 1 -0.000119532 0.000084568 0.000077522 32 1 -0.000168910 -0.000119978 0.000019556 33 1 0.000213951 0.000292318 -0.000005653 34 1 -0.000186858 -0.000225101 -0.000245399 35 1 0.000091083 -0.000042721 0.000354807 36 1 -0.000116231 -0.000335868 0.001047481 37 1 -0.000096901 0.000092111 0.000037297 38 1 0.000045495 0.000023186 -0.000077596 39 1 -0.000280517 -0.000198356 -0.000142902 40 1 0.000016324 0.000012844 -0.000022218 41 1 -0.000011536 0.000000581 -0.000000373 42 1 0.000005132 -0.000008906 -0.000021734 ------------------------------------------------------------------- Cartesian Forces: Max 0.018204963 RMS 0.002793777 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.001566( 1) 3 N 2 -0.000316( 2) 1 -0.007656( 42) 4 C 3 0.001618( 3) 2 -0.002248( 43) 1 0.012208( 82) 0 5 C 4 0.002056( 4) 3 0.000440( 44) 2 0.005246( 83) 0 6 C 1 -0.002288( 5) 2 -0.010258( 45) 3 0.011602( 84) 0 7 C 6 -0.000348( 6) 1 0.007826( 46) 2 0.003113( 85) 0 8 Si 7 -0.000020( 7) 6 0.001461( 47) 1 0.003325( 86) 0 9 C 8 0.000433( 8) 7 0.001304( 48) 6 -0.001678( 87) 0 10 C 8 0.000032( 9) 7 0.001247( 49) 6 0.000606( 88) 0 11 C 8 -0.000344( 10) 7 -0.002288( 50) 6 -0.000864( 89) 0 12 Si 7 -0.002194( 11) 6 -0.010386( 51) 1 -0.033748( 90) 0 13 C 12 0.000003( 12) 7 0.000502( 52) 6 0.000988( 91) 0 14 C 12 -0.000255( 13) 7 -0.009767( 53) 6 -0.001998( 92) 0 15 C 12 0.000096( 14) 7 0.000235( 54) 6 -0.001020( 93) 0 16 C 3 0.000055( 15) 2 -0.000133( 55) 1 -0.000067( 94) 0 17 H 1 -0.000287( 16) 2 -0.000152( 56) 3 0.000269( 95) 0 18 H 2 0.000009( 17) 1 0.000066( 57) 6 -0.000445( 96) 0 19 H 4 -0.000011( 18) 3 -0.000019( 58) 2 0.000370( 97) 0 20 H 5 0.001655( 19) 4 0.001008( 59) 3 -0.001555( 98) 0 21 H 7 0.000677( 20) 6 -0.002699( 60) 1 0.005201( 99) 0 22 H 9 -0.000046( 21) 8 -0.000174( 61) 7 0.000027( 100) 0 23 H 9 -0.000174( 22) 8 0.000490( 62) 7 0.000557( 101) 0 24 H 9 0.000043( 23) 8 0.000233( 63) 7 0.000018( 102) 0 25 H 10 -0.000027( 24) 8 -0.000063( 64) 7 -0.000158( 103) 0 26 H 10 0.000043( 25) 8 0.000097( 65) 7 -0.000108( 104) 0 27 H 10 -0.000209( 26) 8 -0.000064( 66) 7 -0.000425( 105) 0 28 H 11 0.000029( 27) 8 0.000292( 67) 7 -0.000063( 106) 0 29 H 11 0.000249( 28) 8 -0.000362( 68) 7 -0.000265( 107) 0 30 H 11 0.000127( 29) 8 -0.000728( 69) 7 0.000052( 108) 0 31 H 13 -0.000015( 30) 12 -0.000140( 70) 7 -0.000293( 109) 0 32 H 13 0.000146( 31) 12 -0.000152( 71) 7 -0.000243( 110) 0 33 H 13 -0.000137( 32) 12 0.000107( 72) 7 -0.000628( 111) 0 34 H 14 -0.000111( 33) 12 -0.000465( 73) 7 -0.000562( 112) 0 35 H 14 -0.000001( 34) 12 0.000382( 74) 7 -0.000604( 113) 0 36 H 14 0.000912( 35) 12 -0.000555( 75) 7 0.001058( 114) 0 37 H 15 0.000026( 36) 12 0.000272( 76) 7 0.000065( 115) 0 38 H 15 -0.000072( 37) 12 -0.000012( 77) 7 0.000110( 116) 0 39 H 15 0.000304( 38) 12 -0.000434( 78) 7 0.000073( 117) 0 40 H 16 -0.000010( 39) 3 -0.000041( 79) 2 0.000040( 118) 0 41 H 16 0.000011( 40) 3 -0.000008( 80) 2 -0.000002( 119) 0 42 H 16 -0.000012( 41) 3 -0.000038( 81) 2 -0.000017( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.033747771 RMS 0.004075291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 5 out of a maximum of 130 on scan point 4 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 3 4 5 Trust test= 8.61D-01 RLast= 1.25D-01 DXMaxT set to 1.00D-01 Eigenvalues --- 0.00038 0.00250 0.00312 0.00393 0.00479 Eigenvalues --- 0.00483 0.00623 0.01204 0.02813 0.03607 Eigenvalues --- 0.04100 0.06512 0.07590 0.07724 0.07777 Eigenvalues --- 0.07846 0.07890 0.07956 0.08062 0.08142 Eigenvalues --- 0.08162 0.08367 0.08566 0.08718 0.09092 Eigenvalues --- 0.09707 0.10370 0.12081 0.12169 0.15576 Eigenvalues --- 0.16750 0.17235 0.17776 0.18258 0.18323 Eigenvalues --- 0.18609 0.19016 0.19508 0.19721 0.20052 Eigenvalues --- 0.20338 0.20462 0.20561 0.21760 0.22067 Eigenvalues --- 0.22981 0.23083 0.24245 0.25713 0.28197 Eigenvalues --- 0.29635 0.29906 0.30164 0.30272 0.30964 Eigenvalues --- 0.31090 0.31342 0.31658 0.31881 0.32275 Eigenvalues --- 0.32443 0.32587 0.32758 0.33170 0.33446 Eigenvalues --- 0.33665 0.33737 0.34126 0.34371 0.34810 Eigenvalues --- 0.35078 0.35146 0.35248 0.36398 0.37290 Eigenvalues --- 0.37638 0.38257 0.38300 0.38345 0.38396 Eigenvalues --- 0.38409 0.38466 0.38507 0.38514 0.38557 Eigenvalues --- 0.38595 0.38748 0.38824 0.39025 0.39159 Eigenvalues --- 0.39291 0.39345 0.39488 0.39699 0.40172 Eigenvalues --- 0.40631 0.40865 0.41134 0.41244 0.41317 Eigenvalues --- 0.41620 0.43251 0.43690 0.44570 0.46418 Eigenvalues --- 0.47300 0.48057 0.49091 0.51782 0.53184 Eigenvalues --- 0.56258 0.57608 0.61344 0.63652 0.70643 Eigenvalues --- 0.79766 2.03354 3.43145 24.157591000.00000 RFO step: Lambda=-1.75373790D-03. Quartic linear search produced a step of 0.49507. Maximum step size ( 0.100) exceeded in Quadratic search. -- Step size scaled by 0.398 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57767 -0.00157 0.00029 0.00136 0.00165 2.57932 r2 2.53706 -0.00032 -0.00033 -0.00070 -0.00103 2.53603 r3 2.54652 0.00162 -0.00005 0.00065 0.00060 2.54711 r4 2.57102 0.00206 0.00001 -0.00021 -0.00020 2.57082 r5 2.65186 -0.00229 -0.00033 -0.00251 -0.00284 2.64902 r6 2.84070 -0.00035 0.00239 0.00461 0.00700 2.84770 r7 3.65041 -0.00002 0.00033 0.00010 0.00043 3.65083 r8 3.57007 0.00043 0.00075 0.00142 0.00218 3.57225 r9 3.55400 0.00003 0.00016 0.00028 0.00044 3.55444 r10 3.56075 -0.00034 0.00001 -0.00018 -0.00017 3.56058 r11 3.70680 -0.00219 0.00057 -0.00390 -0.00332 3.70348 r12 3.54871 0.00000 0.00016 0.00014 0.00029 3.54901 r13 3.56439 -0.00025 0.00045 0.00068 0.00113 3.56552 r14 3.55561 0.00010 0.00019 0.00071 0.00089 3.55651 r15 2.82439 0.00006 0.00005 0.00036 0.00041 2.82480 r16 2.01434 -0.00029 -0.00036 -0.00067 -0.00103 2.01331 r17 2.01959 0.00001 0.00000 0.00002 0.00002 2.01961 r18 2.02114 -0.00001 0.00000 -0.00006 -0.00007 2.02107 r19 2.01405 0.00165 -0.00023 0.00153 0.00131 2.01535 r20 2.07651 0.00068 0.00041 -0.00108 -0.00066 2.07585 r21 2.05725 -0.00005 0.00006 0.00007 0.00013 2.05738 r22 2.05011 -0.00017 -0.00025 0.00008 -0.00016 2.04995 r23 2.05720 0.00004 0.00005 -0.00006 -0.00001 2.05719 r24 2.05738 -0.00003 0.00004 -0.00004 0.00000 2.05738 r25 2.05705 0.00004 0.00004 0.00005 0.00009 2.05714 r26 2.04712 -0.00021 -0.00029 -0.00019 -0.00048 2.04664 r27 2.05688 0.00003 -0.00004 -0.00024 -0.00028 2.05660 r28 2.05473 0.00025 0.00010 0.00016 0.00026 2.05500 r29 2.05589 0.00013 -0.00002 0.00026 0.00024 2.05613 r30 2.05747 -0.00002 0.00006 0.00011 0.00017 2.05764 r31 2.05145 0.00015 -0.00006 -0.00005 -0.00012 2.05134 r32 2.05313 -0.00014 -0.00017 -0.00012 -0.00029 2.05284 r33 2.05786 -0.00011 0.00012 -0.00010 0.00002 2.05788 r34 2.05678 0.00000 -0.00003 -0.00006 -0.00009 2.05669 r35 2.05061 0.00091 -0.00014 0.00079 0.00065 2.05126 r36 2.05610 0.00003 -0.00007 0.00004 -0.00003 2.05607 r37 2.05659 -0.00007 0.00004 -0.00038 -0.00034 2.05625 r38 2.05419 0.00030 0.00017 0.00048 0.00065 2.05484 r39 2.03956 -0.00001 -0.00001 -0.00003 -0.00004 2.03952 r40 2.03654 0.00001 0.00000 0.00000 0.00000 2.03653 r41 2.03963 -0.00001 -0.00001 -0.00004 -0.00004 2.03959 a1 2.12047 -0.00766 0.00006 0.00045 0.00052 2.12099 a2 2.08294 -0.00225 -0.00019 0.00088 0.00069 2.08364 a3 2.12060 0.00044 -0.00007 -0.00144 -0.00151 2.11909 a4 2.11320 -0.01026 0.00031 -0.00165 -0.00135 2.11185 a5 2.14067 0.00783 0.00178 0.00915 0.01092 2.15159 a6 2.05793 0.00146 0.00086 0.00073 0.00159 2.05952 a7 1.91085 0.00130 0.00161 0.00216 0.00376 1.91462 a8 1.88915 0.00125 0.00219 0.00174 0.00392 1.89307 a9 1.95542 -0.00229 -0.00159 -0.00498 -0.00657 1.94885 a10 1.92909 -0.01039 0.00188 -0.01563 -0.01375 1.91533 a11 1.93589 0.00050 0.00206 0.00606 0.00812 1.94401 a12 1.93873 -0.00977 0.00385 -0.00905 -0.00521 1.93353 a13 1.88902 0.00023 -0.00268 -0.00097 -0.00365 1.88537 a14 2.11428 -0.00013 0.00010 -0.00053 -0.00044 2.11385 a15 2.06332 -0.00015 -0.00089 -0.00029 -0.00118 2.06214 a16 2.12227 0.00007 -0.00017 -0.00025 -0.00042 2.12185 a17 2.03508 -0.00002 0.00006 0.00015 0.00021 2.03529 a18 2.06752 0.00101 -0.00064 0.00168 0.00104 2.06856 a19 1.83419 -0.00270 -0.00227 -0.00091 -0.00318 1.83102 a20 1.89791 -0.00017 -0.00157 -0.00196 -0.00353 1.89438 a21 2.01039 0.00049 0.00260 0.00125 0.00385 2.01424 a22 1.93646 0.00023 -0.00034 0.00159 0.00126 1.93772 a23 1.89894 -0.00006 -0.00137 -0.00100 -0.00238 1.89656 a24 1.94954 0.00010 0.00037 0.00038 0.00075 1.95029 a25 1.99009 -0.00006 0.00103 0.00074 0.00177 1.99186 a26 1.91183 0.00029 0.00079 0.00393 0.00473 1.91655 a27 1.95190 -0.00036 -0.00097 -0.00004 -0.00100 1.95090 a28 1.98737 -0.00073 0.00033 -0.00452 -0.00419 1.98319 a29 1.89074 -0.00014 -0.00135 -0.00104 -0.00238 1.88836 a30 1.97736 -0.00015 0.00054 -0.00002 0.00052 1.97788 a31 1.96484 0.00011 0.00072 0.00085 0.00156 1.96641 a32 1.88285 -0.00046 -0.00272 0.00080 -0.00192 1.88094 a33 1.97026 0.00038 0.00108 0.00100 0.00208 1.97234 a34 1.98593 -0.00055 0.00180 -0.00208 -0.00028 1.98565 a35 1.92660 0.00027 0.00092 -0.00107 -0.00015 1.92645 a36 1.95496 -0.00001 0.00022 0.00227 0.00248 1.95745 a37 1.95474 -0.00043 -0.00125 -0.00109 -0.00234 1.95240 a38 1.90374 -0.00004 -0.00004 -0.00024 -0.00028 1.90347 a39 1.89916 -0.00001 -0.00002 0.00009 0.00007 1.89923 a40 1.90372 -0.00004 -0.00007 -0.00021 -0.00028 1.90344 d1 -0.01203 0.01221 -0.00039 0.00259 0.00221 -0.00982 d2 0.01824 0.00525 0.00094 -0.00352 -0.00258 0.01566 d3 -0.03658 0.01160 -0.00070 0.00908 0.00838 -0.02820 d4 3.08726 0.00311 -0.00430 -0.00691 -0.01121 3.07605 d6 5.58952 -0.00168 -0.01059 -0.02644 -0.03703 5.55249 d7 3.57711 0.00061 -0.00839 -0.02495 -0.03334 3.54377 d8 1.44795 -0.00086 -0.00943 -0.02719 -0.03662 1.41133 d10 3.25247 0.00099 0.01210 0.01614 0.02824 3.28071 d11 1.17680 -0.00200 0.01143 0.01025 0.02169 1.19848 d12 5.37047 -0.00102 0.00991 0.01260 0.02251 5.39297 d13 3.14201 -0.00007 -0.00027 0.00042 0.00015 3.14216 d14 3.14441 0.00027 0.00032 0.00029 0.00061 3.14502 d15 3.12191 -0.00045 -0.00142 0.00328 0.00186 3.12377 d16 3.17023 0.00037 0.00194 -0.00115 0.00080 3.17102 d17 3.18107 -0.00156 0.00256 -0.00241 0.00015 3.18123 d18 3.90689 0.00520 0.03431 0.01762 0.05193 3.95882 d19 3.33666 0.00003 0.00742 0.00899 0.01641 3.35308 d20 1.24205 0.00056 0.00726 0.01119 0.01845 1.26049 d21 5.38411 0.00002 0.00574 0.00848 0.01422 5.39833 d22 2.96443 -0.00016 -0.00852 -0.01867 -0.02719 2.93724 d23 0.90946 -0.00011 -0.00756 -0.01810 -0.02566 0.88380 d24 5.05068 -0.00042 -0.00891 -0.01884 -0.02774 5.02293 d25 3.15010 -0.00006 0.00589 -0.01228 -0.00639 3.14370 d26 1.08183 -0.00026 0.00589 -0.01569 -0.00980 1.07203 d27 5.23965 0.00005 0.00708 -0.01209 -0.00501 5.23464 d28 3.19787 -0.00029 -0.00081 -0.01639 -0.01720 3.18068 d29 1.12663 -0.00024 -0.00008 -0.01532 -0.01540 1.11123 d30 5.26180 -0.00063 -0.00147 -0.01647 -0.01793 5.24387 d31 2.95585 -0.00056 -0.01085 -0.03205 -0.04290 2.91295 d32 0.90171 -0.00060 -0.00929 -0.03274 -0.04204 0.85967 d33 5.01191 0.00106 -0.01237 -0.03110 -0.04347 4.96844 d34 3.15163 0.00006 -0.00063 0.01044 0.00981 3.16144 d35 1.06969 0.00011 -0.00164 0.01002 0.00839 1.07808 d36 5.23725 0.00007 -0.00061 0.00842 0.00781 5.24506 d37 2.11906 0.00004 0.00201 -0.00020 0.00181 2.12087 d38 6.31627 0.00000 0.00204 -0.00034 0.00170 6.31797 d39 4.22898 -0.00002 0.00199 -0.00051 0.00148 4.23046 d5 5.88731 0.00332 0.03207 0.02101 0.05308 5.94039 d9 2.09440 -0.03375 0.00000 0.00000 0.00000 2.09440 Item Value Threshold Converged? Maximum Force 0.012208 0.002500 NO RMS Force 0.002679 0.001667 NO Maximum Displacement 0.053083 0.010000 NO RMS Displacement 0.013464 0.006667 NO Predicted change in Energy=-7.254519D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.364917( 1) 3 3 N 2 1.342011( 2) 1 121.524( 42) 4 4 C 3 1.347874( 3) 2 119.384( 43) 1 -0.563( 82) 0 5 5 C 4 1.360422( 4) 3 121.415( 44) 2 0.897( 83) 0 6 6 C 1 1.401803( 5) 2 121.000( 45) 3 -1.616( 84) 0 7 7 C 6 1.506940( 6) 1 123.277( 46) 2 176.245( 85) 0 8 8 Si 7 1.931938( 7) 6 118.002( 47) 1 340.359( 86) 0 9 9 C 8 1.890353( 8) 7 109.700( 48) 6 318.134( 87) 0 10 10 C 8 1.880931( 9) 7 108.465( 49) 6 203.043( 88) 0 11 11 C 8 1.884177( 10) 7 111.661( 50) 6 80.863( 89) 0 12 12 Si 7 1.959796( 11) 6 109.740( 51) 1 120.000( 90) 0 13 13 C 12 1.878053( 12) 7 111.384( 52) 6 187.971( 91) 0 14 14 C 12 1.886792( 13) 7 110.783( 53) 6 68.668( 92) 0 15 15 C 12 1.882022( 14) 7 108.024( 54) 6 308.995( 93) 0 16 16 C 3 1.494821( 15) 2 121.114( 55) 1 180.032( 94) 0 17 17 H 1 1.065397( 16) 2 118.152( 56) 3 180.197( 95) 0 18 18 H 2 1.068731( 17) 1 121.573( 57) 6 178.979( 96) 0 19 19 H 4 1.069507( 18) 3 116.614( 58) 2 181.686( 97) 0 20 20 H 5 1.066479( 19) 4 118.520( 59) 3 182.271( 98) 0 21 21 H 7 1.098492( 20) 6 104.910( 60) 1 226.824( 99) 0 22 22 H 9 1.088719( 21) 8 108.540( 61) 7 192.117(100) 0 23 23 H 9 1.084785( 22) 8 115.407( 62) 7 72.221(101) 0 24 24 H 9 1.088620( 23) 8 111.023( 63) 7 309.302(102) 0 25 25 H 10 1.088718( 24) 8 108.665( 64) 7 168.292(103) 0 26 26 H 10 1.088591( 25) 8 111.743( 65) 7 50.638(104) 0 27 27 H 10 1.083036( 26) 8 114.125( 66) 7 287.793(105) 0 28 28 H 11 1.088304( 27) 8 109.810( 67) 7 180.121(106) 0 29 29 H 11 1.087458( 28) 8 111.778( 68) 7 61.423(107) 0 30 30 H 11 1.088057( 29) 8 113.628( 69) 7 299.923(108) 0 31 31 H 13 1.088857( 30) 12 108.195( 70) 7 182.239(109) 0 32 32 H 13 1.085522( 31) 12 113.324( 71) 7 63.669(110) 0 33 33 H 13 1.086317( 32) 12 112.667( 72) 7 300.452(111) 0 34 34 H 14 1.088981( 33) 12 107.770( 73) 7 166.900(112) 0 35 35 H 14 1.088353( 34) 12 113.007( 74) 7 49.256(113) 0 36 36 H 14 1.085480( 35) 12 113.769( 75) 7 284.671(114) 0 37 37 H 15 1.088025( 36) 12 110.377( 76) 7 181.137(115) 0 38 38 H 15 1.088120( 37) 12 112.153( 77) 7 61.769(116) 0 39 39 H 15 1.087373( 38) 12 111.864( 78) 7 300.520(117) 0 40 40 H 16 1.079269( 39) 3 109.061( 79) 2 121.517(118) 0 41 41 H 16 1.077687( 40) 3 108.818( 80) 2 361.993(119) 0 42 42 H 16 1.079302( 41) 3 109.059( 81) 2 242.388(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.364917 3 7 0 1.143961 0.000000 2.066591 4 6 0 2.321750 -0.011538 1.411271 5 6 0 2.377002 -0.005028 0.051987 6 6 0 1.201100 0.033878 -0.721985 7 6 0 1.264657 -0.046876 -2.225417 8 14 0 -0.263642 -0.769768 -3.160357 9 6 0 -0.921255 -2.280630 -2.233925 10 6 0 0.308866 -1.406028 -4.835263 11 6 0 -1.624276 0.516934 -3.368189 12 14 0 2.113488 1.568658 -2.939794 13 6 0 2.001585 1.629583 -4.813520 14 6 0 3.944287 1.619376 -2.486381 15 6 0 1.246047 3.061782 -2.191373 16 6 0 1.133282 -0.000725 3.561374 17 1 0 -0.939353 0.003224 -0.502670 18 1 0 -0.910484 -0.009450 1.924485 19 1 0 3.204989 -0.039168 2.013740 20 1 0 3.332687 -0.051846 -0.419024 21 1 0 2.048756 -0.786881 -2.435815 22 1 0 -1.632751 -2.797579 -2.875677 23 1 0 -1.434109 -2.068252 -1.301920 24 1 0 -0.120258 -2.985553 -2.018099 25 1 0 -0.492674 -1.996193 -5.276339 26 1 0 1.171319 -2.063883 -4.743430 27 1 0 0.558028 -0.625621 -5.543677 28 1 0 -2.469349 0.078271 -3.895286 29 1 0 -1.288284 1.368158 -3.955635 30 1 0 -2.004145 0.906051 -2.425769 31 1 0 2.521410 2.522830 -5.156303 32 1 0 0.982266 1.693156 -5.181361 33 1 0 2.480747 0.778688 -5.289405 34 1 0 4.414995 2.393479 -3.090598 35 1 0 4.463689 0.689345 -2.709490 36 1 0 4.131212 1.882428 -1.449979 37 1 0 1.675683 3.983187 -2.578957 38 1 0 1.344432 3.093172 -1.108164 39 1 0 0.185052 3.074952 -2.429066 40 1 0 1.664267 -0.870356 3.917210 41 1 0 0.111368 -0.036669 3.901683 42 1 0 1.603306 0.903188 3.917619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364917 0.000000 3 N 2.362085 1.342011 0.000000 4 C 2.717046 2.322241 1.347874 0.000000 5 C 2.377576 2.715501 2.362000 1.360422 0.000000 6 C 1.401803 2.408101 2.789367 2.410124 1.408294 7 C 2.560085 3.806843 4.293960 3.787372 2.534883 8 Si 3.263420 4.597842 5.467621 5.306500 4.228118 9 C 3.322711 4.359088 5.287800 5.380828 4.613270 10 C 5.045006 6.365104 7.092946 6.709359 5.488643 11 C 3.774942 5.030684 6.121045 6.220421 5.289638 12 Si 3.945873 5.045598 5.335219 4.633806 3.390676 13 C 5.461855 6.695892 7.122288 6.445449 5.146460 14 C 4.935775 5.745631 5.585137 4.525947 3.396820 15 C 3.966012 4.855340 5.245491 4.856076 3.964473 16 C 3.737340 2.471589 1.494821 2.456729 3.723258 17 H 1.065397 2.090520 3.307765 3.781293 3.362428 18 H 2.129017 1.068731 2.059376 3.272725 3.783362 19 H 3.785319 3.270239 2.062077 1.069507 2.129602 20 H 3.359326 3.780467 3.312324 2.091315 1.066479 21 H 3.278686 4.388866 4.659345 3.933923 2.628345 22 H 4.331494 5.336193 6.321597 6.463592 5.696286 23 H 2.833607 3.666927 4.719214 5.069315 4.540322 24 H 3.605650 4.513622 5.215023 5.154488 4.405121 25 H 5.662796 6.952250 7.783442 7.522231 6.371093 26 H 5.303935 6.553129 7.115950 6.589078 5.356172 27 H 5.606706 6.959272 7.658388 7.201327 5.916524 28 H 4.612707 5.811501 6.971809 7.149982 6.251001 29 H 4.379335 5.642677 6.637384 6.613591 5.601874 30 H 3.274428 4.382559 5.559928 5.854760 5.115055 31 H 6.269740 7.432932 7.773817 7.042436 5.791131 32 H 5.538784 6.832670 7.444846 6.939956 5.676006 33 H 5.893917 7.144260 7.516916 6.748984 5.399578 34 H 5.896840 6.713608 6.559344 5.516576 4.447706 35 H 5.266978 6.082804 5.857195 4.696787 3.530181 36 H 4.765803 5.341730 4.983318 3.879176 2.982557 37 H 5.032366 5.850456 6.142444 5.683058 4.829035 38 H 3.550104 4.182265 4.437001 4.116058 3.465689 39 H 3.923000 4.887113 5.530440 5.370296 4.521785 40 H 4.344173 3.168833 2.110220 2.729392 4.024516 41 H 3.903444 2.539474 2.105981 3.329951 4.467018 42 H 4.328288 3.146844 2.110225 2.763090 4.045562 6 7 8 9 10 6 C 0.000000 7 C 1.506940 0.000000 8 Si 2.955837 1.931938 0.000000 9 C 3.485298 3.125370 1.890353 0.000000 10 C 4.448423 3.093886 1.880931 3.007504 0.000000 11 C 3.901088 3.157490 1.884177 3.099542 3.096308 12 Si 2.847223 1.959796 3.341801 4.952266 3.962099 13 C 4.464046 3.170466 3.690675 5.521510 3.475731 14 C 3.626564 3.166215 4.885583 6.240776 5.280777 15 C 3.365905 3.108900 4.230705 5.765446 5.275395 16 C 4.284036 5.788466 6.908291 6.557788 8.553248 17 H 2.151878 2.797862 2.849106 2.865932 4.723919 18 H 3.385922 4.685544 5.181902 4.738222 7.009382 19 H 3.391917 4.662124 6.271879 6.331880 7.560733 20 H 2.154714 2.745874 4.578635 5.133942 5.520912 21 H 2.080716 1.098492 2.423311 3.330617 3.027856 22 H 4.548214 4.047737 2.463234 1.088719 3.089704 23 H 3.420469 3.496018 2.551439 1.084785 3.995124 24 H 3.541591 3.255272 2.497001 1.088620 3.258138 25 H 5.266137 4.024447 2.456410 3.085590 1.088718 26 H 4.535803 3.227603 2.497992 3.274669 1.088591 27 H 4.908889 3.441675 2.525101 3.985196 1.083036 28 H 4.852217 4.092301 2.474760 3.274314 3.287123 29 H 4.293463 3.393153 2.500618 4.051253 3.319751 30 H 3.733251 3.410760 2.525340 3.371112 4.062191 31 H 5.253691 4.095474 4.752001 6.592834 4.520437 32 H 4.763100 3.441666 3.420927 5.301108 3.190328 33 H 4.801412 3.398301 3.802924 5.501727 3.113888 34 H 4.637581 4.077806 5.648065 7.145400 5.860069 35 H 3.876119 3.318155 4.967892 6.168025 5.115863 36 H 3.540150 3.541278 5.410570 6.593409 6.073255 37 H 4.389830 4.066368 5.166197 6.789591 6.000230 38 H 3.086901 3.333845 4.660441 5.939565 5.933504 39 H 3.632438 3.309506 3.939288 5.472134 5.087661 40 H 4.749136 6.210448 7.336137 6.819843 8.872984 41 H 4.750874 6.234704 7.109886 6.614178 8.845811 42 H 4.737446 6.225286 7.508796 7.372354 9.144452 11 12 13 14 15 11 C 0.000000 12 Si 3.906472 0.000000 13 C 4.058797 1.878053 0.000000 14 C 5.744724 1.886792 3.031464 0.000000 15 C 4.012468 1.882022 3.081832 3.073771 0.000000 16 C 7.476024 6.759360 8.576171 6.863076 6.518110 17 H 2.990688 4.208325 5.466040 5.513347 4.120978 18 H 5.366468 5.941047 7.521123 6.758522 5.569863 19 H 7.252325 5.321089 7.130526 4.852672 5.579993 20 H 5.795909 3.235238 4.889850 2.727820 4.146078 21 H 4.007545 2.409720 3.390428 3.063604 3.939073 22 H 3.350916 5.753473 6.046768 7.124914 6.564134 23 H 3.314938 5.338089 6.148927 6.627872 5.855903 24 H 4.043789 5.155578 5.797938 6.159967 6.202183 25 H 3.352218 4.995967 4.425131 6.367325 6.174405 26 H 4.045646 4.163669 3.786283 5.133227 5.726344 27 H 3.286431 3.743598 2.775416 5.084666 5.030731 28 H 1.088304 4.912902 4.820681 6.744979 5.060516 29 H 1.087458 3.555866 3.409919 5.440737 3.521905 30 H 1.088057 4.202162 4.719187 5.991356 3.907155 31 H 4.940413 2.447397 1.088857 3.157418 3.272282 32 H 3.386023 2.513918 1.085522 4.005238 3.298901 33 H 4.539911 2.505913 1.086317 3.271949 4.041634 34 H 6.330187 2.449491 3.062115 1.088981 3.361171 35 H 6.125922 2.519856 3.372380 1.088353 4.031144 36 H 6.218500 2.527689 3.989066 1.085480 3.203860 37 H 4.850518 2.480288 3.261739 3.277612 1.088025 38 H 4.534087 2.504088 4.037772 3.291018 1.088120 39 H 3.270944 2.499726 3.327838 4.031605 1.087373 40 H 8.112713 7.291714 9.087856 7.239008 7.276771 41 H 7.494663 7.306940 9.072159 7.631587 6.929157 42 H 7.978062 6.908491 8.770351 6.855970 6.488985 16 17 18 19 20 16 C 0.000000 17 H 4.562048 0.000000 18 H 2.618484 2.427360 0.000000 19 H 2.586236 4.848679 4.116548 0.000000 20 H 4.547918 4.273213 4.847507 2.436146 0.000000 21 H 6.117386 3.645561 5.326699 4.657735 2.501240 22 H 7.543802 3.735835 5.597936 7.410733 6.183022 23 H 5.875184 2.274774 3.862970 6.052439 5.250499 24 H 6.450664 3.449671 5.002560 5.999515 4.804842 25 H 9.204933 5.194719 7.481549 8.405231 6.481310 26 H 8.557326 5.168357 7.281187 7.341297 5.236439 27 H 9.144581 5.296164 7.636075 8.029003 5.855768 28 H 8.281725 3.722414 6.025570 8.193198 6.764979 29 H 8.015188 3.729311 6.051144 7.602862 5.989775 30 H 6.819939 2.376381 4.578094 6.909252 5.781554 31 H 9.181128 6.323100 8.266069 7.644647 5.452425 32 H 8.906596 5.332790 7.548140 7.727285 5.590113 33 H 8.986625 5.933908 8.010107 7.384399 5.013601 34 H 7.794266 6.409347 7.699731 5.782401 3.779988 35 H 7.133831 5.876536 7.130482 4.942061 2.659843 36 H 6.135756 5.489939 6.354912 4.067895 2.332793 37 H 7.339579 5.195141 6.550603 6.293726 4.867490 38 H 5.605477 3.889740 4.889568 4.797866 3.784073 39 H 6.800316 3.796156 5.446755 6.209371 4.870805 40 H 1.079269 5.203587 3.367707 2.586097 4.717680 41 H 1.077687 4.528126 2.225811 3.624200 5.389400 42 H 1.079302 5.178224 3.335361 2.660484 4.765429 21 22 23 24 25 21 H 0.000000 22 H 4.217805 0.000000 23 H 3.880461 1.745877 0.000000 24 H 3.116612 1.748831 1.755151 0.000000 25 H 3.998735 2.775819 4.085033 3.425442 0.000000 26 H 2.779518 3.448133 4.316511 3.153582 1.748555 27 H 3.450664 4.078620 4.903294 4.296400 1.747545 28 H 4.826160 3.163860 3.522049 4.292910 3.180873 29 H 4.253221 4.317213 4.344235 4.906438 3.700827 30 H 4.392281 3.749297 3.230241 4.342788 4.339737 31 H 4.310295 7.124961 7.181952 6.867971 5.433294 32 H 3.850455 5.685173 5.919216 5.754312 3.974389 33 H 3.283382 5.961261 6.271459 5.624605 4.067108 34 H 4.017775 7.972986 7.570893 7.117075 6.937715 35 H 2.843597 7.025158 6.661052 5.915697 6.194059 36 H 3.526145 7.560314 6.826609 6.488065 7.145981 37 H 4.786776 7.550667 6.922539 7.218262 6.908736 38 H 4.160954 6.832911 5.864992 6.318560 6.830101 39 H 4.288029 6.163642 5.508601 6.082091 5.855151 40 H 6.365196 7.792806 6.186615 6.548777 9.510060 41 H 6.669345 7.523109 5.795974 6.617656 9.404290 42 H 6.589452 8.385500 6.730448 7.302446 9.865515 26 27 28 29 30 26 H 0.000000 27 H 1.756450 0.000000 28 H 4.308437 3.518191 0.000000 29 H 4.295250 3.147365 1.749961 0.000000 30 H 4.927031 4.316492 1.749605 1.751139 0.000000 31 H 4.799078 3.730640 5.698570 4.157961 5.527245 32 H 3.787197 2.384948 4.021876 2.600659 4.139019 33 H 3.176932 2.394491 5.190144 4.041288 5.322676 34 H 5.755116 5.478025 7.307660 5.858922 6.622673 35 H 4.749408 5.001594 7.060208 5.924429 6.477680 36 H 5.931370 5.984673 7.266492 5.992806 6.288726 37 H 6.442545 5.592838 5.844860 4.185537 4.799309 38 H 6.311921 5.841372 5.603802 4.244403 4.211003 39 H 5.721593 4.851202 4.263302 2.722917 3.081675 40 H 8.756380 9.528486 8.889419 8.701160 7.539645 41 H 8.942654 9.474238 8.213771 8.103703 6.738009 42 H 9.165364 9.640850 8.849208 8.400334 7.297415 31 32 33 34 35 31 H 0.000000 32 H 1.748700 0.000000 33 H 1.749686 1.758797 0.000000 34 H 2.805268 4.079874 3.344191 0.000000 35 H 3.622293 4.386124 3.255150 1.746907 0.000000 36 H 4.091260 4.886194 4.322437 1.741648 1.766453 37 H 3.080683 3.535192 4.273578 3.208236 4.317338 38 H 4.254173 4.322284 4.912313 3.721286 4.251163 39 H 3.633349 3.181201 4.327191 4.335256 4.906780 40 H 9.725073 9.477379 9.388703 8.205394 7.360882 41 H 9.716297 9.287220 9.526534 8.562641 7.948421 42 H 9.262948 9.154298 9.249577 7.696861 7.221225 36 37 38 39 40 36 H 0.000000 37 H 3.423069 0.000000 38 H 3.057594 1.750738 0.000000 39 H 4.237086 1.751953 1.757633 0.000000 40 H 6.516928 8.109081 6.408294 7.617660 0.000000 41 H 6.962927 7.784922 6.034478 7.054501 1.762603 42 H 6.013345 7.190071 5.488309 6.856267 1.774592 41 42 41 H 0.000000 42 H 1.763368 0.000000 Interatomic angles: C1-C2-N3=121.5238 C2-N3-C4=119.3835 N3-C4-C5=121.4147 C2-C1-C6=121.0002 C1-C6-C7=123.2768 C6-C7-Si8=118.0018 C7-Si8-C9=109.6996 C7-Si8-C10=108.4649 C9-Si8-C10=105.779 C7-Si8-C11=111.661 C9-Si8-C11=110.4047 C10-Si8-C11=110.6453 C6-C7-Si12=109.7405 Si8-C7-Si12=118.3383 C7-Si12-C13=111.3836 C7-Si12-C14=110.7831 C13-Si12-C14=107.2595 C7-Si12-C15=108.0238 C13-Si12-C15=110.0935 C14-Si12-C15=109.2895 C2-N3-C16=121.1144 C4-N3-C16=119.4994 C2-C1-H17=118.1521 C6-C1-H17=120.8225 C1-C2-H18=121.5728 N3-C2-H18=116.9009 N3-C4-H19=116.6136 C5-C4-H19=121.9668 C4-C5-H20=118.52 C6-C7-H21=104.9095 Si8-C7-H21=102.7034 Si12-C7-H21=100.1567 Si8-C9-H22=108.5398 Si8-C9-H23=115.4074 H22-C9-H23=106.884 Si8-C9-H24=111.0229 H22-C9-H24=106.8729 H23-C9-H24=107.716 Si8-C10-H25=108.6651 Si8-C10-H26=111.7432 H25-C10-H26=106.8506 Si8-C10-H27=114.1251 H25-C10-H27=107.1564 H26-C10-H27=107.9608 Si8-C11-H28=109.8105 Si8-C11-H29=111.7784 H28-C11-H29=107.085 Si8-C11-H30=113.6282 H28-C11-H30=107.0108 H29-C11-H30=107.2071 Si12-C13-H31=108.1949 Si12-C13-H32=113.324 H31-C13-H32=107.0717 Si12-C13-H33=112.6667 H31-C13-H33=107.1026 H32-C13-H33=108.1565 Si12-C14-H34=107.7697 Si12-C14-H35=113.0068 H34-C14-H35=106.7034 Si12-C14-H36=113.7691 H34-C14-H36=106.4429 H35-C14-H36=108.7011 Si12-C15-H37=110.3775 Si12-C15-H38=112.1533 H37-C15-H38=107.1266 Si12-C15-H39=111.8643 H37-C15-H39=107.2878 H38-C15-H39=107.7872 N3-C16-H40=109.0606 N3-C16-H41=108.8178 H40-C16-H41=109.6052 N3-C16-H42=109.0591 H40-C16-H42=110.594 H41-C16-H42=109.6733 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.509515 -0.966157 0.569855 2 6 0 2.868483 -0.990649 0.694768 3 7 0 3.650442 -0.131236 0.023245 4 6 0 3.084456 0.770848 -0.802994 5 6 0 1.734743 0.841567 -0.957976 6 6 0 0.876209 -0.015723 -0.242949 7 6 0 -0.611338 0.007452 -0.482808 8 14 0 -1.611461 -1.608464 -0.135027 9 6 0 -0.649015 -3.103913 -0.775937 10 6 0 -3.200315 -1.553675 -1.140234 11 6 0 -1.992426 -1.809388 1.699262 12 14 0 -1.354817 1.712580 0.134104 13 6 0 -3.232077 1.700321 0.080916 14 6 0 -0.772951 3.132817 -0.963320 15 6 0 -0.759783 2.003999 1.895642 16 6 0 5.137974 -0.166668 0.166359 17 1 0 0.940412 -1.671090 1.130448 18 1 0 3.359830 -1.700837 1.324370 19 1 0 3.750257 1.415425 -1.336918 20 1 0 1.338136 1.548215 -1.651323 21 1 0 -0.720612 0.130128 -1.568946 22 1 0 -1.309709 -3.969221 -0.770080 23 1 0 0.229200 -3.374157 -0.199340 24 1 0 -0.334733 -2.953307 -1.807264 25 1 0 -3.663505 -2.538593 -1.113765 26 1 0 -3.007749 -1.323544 -2.186651 27 1 0 -3.932924 -0.846101 -0.772008 28 1 0 -2.553255 -2.727922 1.861038 29 1 0 -2.602391 -0.991978 2.076554 30 1 0 -1.104442 -1.864096 2.325649 31 1 0 -3.587498 2.680660 0.394314 32 1 0 -3.676278 0.971060 0.751157 33 1 0 -3.621440 1.523569 -0.917703 34 1 0 -1.385310 4.003319 -0.732838 35 1 0 -0.903102 2.931001 -2.024849 36 1 0 0.257238 3.426905 -0.788707 37 1 0 -1.168021 2.934614 2.284352 38 1 0 0.324045 2.079869 1.955362 39 1 0 -1.074505 1.208024 2.566280 40 1 0 5.581574 -0.330963 -0.803717 41 1 0 5.404442 -0.975002 0.827419 42 1 0 5.474285 0.770068 0.583868 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5540359 0.3052815 0.2338756 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1421.2420346844 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.66973923 A.U. after 12 cycles Convg = 0.7298D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000680202 0.013066610 -0.000876722 2 6 0.000084662 0.000080095 0.000213212 3 7 0.000025037 -0.000037584 -0.000174856 4 6 0.000050908 -0.000003717 0.000193700 5 6 0.000036976 0.000162089 -0.000230281 6 6 -0.002788552 -0.017162631 0.001308483 7 6 0.011113303 0.000002145 -0.001047891 8 14 -0.000374069 0.000624072 0.000068136 9 6 0.000071579 -0.000170443 -0.000098922 10 6 0.000032544 -0.000084522 -0.000031672 11 6 -0.000017689 0.000019812 0.000078901 12 14 -0.007859926 0.003658502 0.000350065 13 6 -0.000134455 0.000171436 -0.000009436 14 6 -0.000096200 -0.000517794 -0.000186366 15 6 -0.000031333 0.000064544 0.000008463 16 6 -0.000025278 0.000001521 0.000056058 17 1 0.000007805 -0.000021515 -0.000106480 18 1 0.000002227 -0.000062541 0.000004303 19 1 -0.000004287 0.000081768 0.000005576 20 1 0.000687164 0.000719609 -0.000620363 21 1 -0.000078144 -0.000035165 0.000100900 22 1 0.000028388 -0.000011835 0.000046546 23 1 -0.000118638 0.000018034 -0.000022397 24 1 0.000019958 -0.000009168 0.000051040 25 1 0.000049274 -0.000016153 0.000012283 26 1 0.000055929 0.000061254 -0.000021514 27 1 -0.000050518 0.000022385 -0.000003534 28 1 0.000013659 0.000008337 -0.000026496 29 1 0.000009133 -0.000001706 -0.000027807 30 1 0.000054567 -0.000120199 0.000130473 31 1 -0.000105095 0.000060719 -0.000006207 32 1 0.000002621 -0.000100226 -0.000019251 33 1 0.000103720 0.000035941 0.000011890 34 1 0.000175528 -0.000186669 0.000004065 35 1 -0.000074075 -0.000086212 0.000240620 36 1 -0.000246159 -0.000292033 0.000714622 37 1 -0.000012485 -0.000002625 -0.000029169 38 1 0.000041592 0.000043119 -0.000058591 39 1 0.000022595 0.000026393 0.000019752 40 1 0.000006701 0.000002160 -0.000010486 41 1 0.000000786 -0.000007257 -0.000000860 42 1 0.000000448 -0.000000554 -0.000009788 ------------------------------------------------------------------- Cartesian Forces: Max 0.017162631 RMS 0.002322085 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000574( 1) 3 N 2 0.000250( 2) 1 -0.001936( 42) 4 C 3 0.000982( 3) 2 0.000792( 43) 1 0.005412( 82) 0 5 C 4 0.000884( 4) 3 0.001217( 44) 2 0.001886( 83) 0 6 C 1 -0.001305( 5) 2 -0.003966( 45) 3 0.005782( 84) 0 7 C 6 -0.000309( 6) 1 0.003302( 46) 2 0.002518( 85) 0 8 Si 7 -0.000024( 7) 6 -0.000392( 47) 1 0.000441( 86) 0 9 C 8 0.000127( 8) 7 0.000139( 48) 6 -0.000199( 87) 0 10 C 8 0.000072( 9) 7 -0.000294( 49) 6 -0.000163( 88) 0 11 C 8 -0.000124( 10) 7 -0.000291( 50) 6 -0.000755( 89) 0 12 Si 7 -0.001567( 11) 6 -0.006486( 51) 1 -0.025555( 90) 0 13 C 12 0.000036( 12) 7 0.000254( 52) 6 0.000349( 91) 0 14 C 12 -0.000077( 13) 7 -0.005911( 53) 6 -0.001188( 92) 0 15 C 12 0.000071( 14) 7 0.000545( 54) 6 -0.000027( 93) 0 16 C 3 0.000035( 15) 2 -0.000025( 55) 1 0.000027( 94) 0 17 H 1 0.000043( 16) 2 0.000196( 56) 3 -0.000038( 95) 0 18 H 2 0.000001( 17) 1 0.000009( 57) 6 0.000108( 96) 0 19 H 4 -0.000003( 18) 3 -0.000014( 58) 2 -0.000148( 97) 0 20 H 5 0.000858( 19) 4 0.000554( 59) 3 -0.001329( 98) 0 21 H 7 -0.000051( 20) 6 -0.000191( 60) 1 0.000161( 99) 0 22 H 9 -0.000040( 21) 8 0.000076( 61) 7 0.000020( 100) 0 23 H 9 0.000040( 22) 8 -0.000003( 62) 7 0.000213( 101) 0 24 H 9 0.000031( 23) 8 0.000032( 63) 7 0.000084( 102) 0 25 H 10 -0.000032( 24) 8 0.000043( 64) 7 -0.000071( 103) 0 26 H 10 0.000005( 25) 8 0.000030( 65) 7 -0.000161( 104) 0 27 H 10 0.000007( 26) 8 -0.000051( 66) 7 -0.000092( 105) 0 28 H 11 -0.000001( 27) 8 -0.000002( 67) 7 -0.000060( 106) 0 29 H 11 0.000017( 28) 8 -0.000024( 68) 7 0.000041( 107) 0 30 H 11 0.000051( 29) 8 -0.000351( 69) 7 -0.000099( 108) 0 31 H 13 0.000002( 30) 12 0.000030( 70) 7 -0.000236( 109) 0 32 H 13 -0.000002( 31) 12 0.000037( 71) 7 -0.000189( 110) 0 33 H 13 0.000012( 32) 12 -0.000048( 72) 7 -0.000203( 111) 0 34 H 14 -0.000059( 33) 12 0.000398( 73) 7 -0.000308( 112) 0 35 H 14 -0.000011( 34) 12 -0.000027( 74) 7 -0.000503( 113) 0 36 H 14 0.000569( 35) 12 -0.000682( 75) 7 0.000885( 114) 0 37 H 15 0.000003( 36) 12 -0.000020( 76) 7 0.000058( 115) 0 38 H 15 -0.000053( 37) 12 0.000026( 77) 7 0.000121( 116) 0 39 H 15 -0.000026( 38) 12 0.000062( 78) 7 -0.000004( 117) 0 40 H 16 -0.000002( 39) 3 -0.000021( 79) 2 0.000013( 118) 0 41 H 16 -0.000001( 40) 3 -0.000001( 80) 2 0.000014( 119) 0 42 H 16 -0.000004( 41) 3 -0.000019( 81) 2 -0.000001( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.025555433 RMS 0.002661684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 6 out of a maximum of 130 on scan point 4 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 3 4 5 6 Trust test= 8.58D-01 RLast= 1.47D-01 DXMaxT set to 1.41D-01 Eigenvalues --- 0.00038 0.00238 0.00301 0.00347 0.00452 Eigenvalues --- 0.00483 0.00630 0.01171 0.02866 0.03614 Eigenvalues --- 0.04122 0.06745 0.07605 0.07735 0.07814 Eigenvalues --- 0.07860 0.07898 0.07967 0.08062 0.08150 Eigenvalues --- 0.08173 0.08387 0.08642 0.08747 0.09091 Eigenvalues --- 0.09887 0.10380 0.12063 0.12164 0.15598 Eigenvalues --- 0.16753 0.17240 0.17777 0.18320 0.18324 Eigenvalues --- 0.18609 0.19022 0.19508 0.19731 0.20059 Eigenvalues --- 0.20345 0.20469 0.20615 0.21760 0.22054 Eigenvalues --- 0.22974 0.23081 0.24246 0.25729 0.28197 Eigenvalues --- 0.29637 0.29912 0.30167 0.30269 0.30973 Eigenvalues --- 0.31093 0.31342 0.31660 0.31884 0.32274 Eigenvalues --- 0.32447 0.32588 0.32758 0.33188 0.33449 Eigenvalues --- 0.33665 0.33738 0.34128 0.34372 0.34808 Eigenvalues --- 0.35083 0.35146 0.35255 0.36398 0.37289 Eigenvalues --- 0.37638 0.38257 0.38301 0.38345 0.38396 Eigenvalues --- 0.38409 0.38466 0.38507 0.38514 0.38557 Eigenvalues --- 0.38596 0.38748 0.38824 0.39025 0.39159 Eigenvalues --- 0.39291 0.39348 0.39489 0.39700 0.40175 Eigenvalues --- 0.40630 0.40865 0.41134 0.41244 0.41317 Eigenvalues --- 0.41620 0.43241 0.43688 0.44571 0.46443 Eigenvalues --- 0.47301 0.48060 0.49090 0.51783 0.53184 Eigenvalues --- 0.56263 0.57644 0.61346 0.63659 0.70613 Eigenvalues --- 0.79766 2.03417 3.43152 24.157591000.00000 RFO step: Lambda=-2.33703094D-04. Quartic linear search produced a step of 0.38589. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57932 -0.00057 0.00064 0.00006 0.00069 2.58001 r2 2.53603 0.00025 -0.00040 0.00002 -0.00038 2.53565 r3 2.54711 0.00098 0.00023 0.00015 0.00038 2.54749 r4 2.57082 0.00088 -0.00008 0.00004 -0.00004 2.57078 r5 2.64902 -0.00131 -0.00109 -0.00037 -0.00146 2.64756 r6 2.84770 -0.00031 0.00270 0.00004 0.00275 2.85045 r7 3.65083 -0.00002 0.00016 -0.00239 -0.00222 3.64861 r8 3.57225 0.00013 0.00084 -0.00040 0.00044 3.57269 r9 3.55444 0.00007 0.00017 0.00041 0.00058 3.55503 r10 3.56058 -0.00012 -0.00006 0.00026 0.00020 3.56078 r11 3.70348 -0.00157 -0.00128 -0.00198 -0.00326 3.70022 r12 3.54901 0.00004 0.00011 -0.00009 0.00002 3.54903 r13 3.56552 -0.00008 0.00044 0.00127 0.00171 3.56723 r14 3.55651 0.00007 0.00034 0.00006 0.00041 3.55691 r15 2.82480 0.00004 0.00016 0.00012 0.00028 2.82508 r16 2.01331 0.00004 -0.00040 0.00043 0.00003 2.01334 r17 2.01961 0.00000 0.00001 0.00001 0.00002 2.01963 r18 2.02107 0.00000 -0.00003 0.00001 -0.00001 2.02106 r19 2.01535 0.00086 0.00050 0.00047 0.00098 2.01633 r20 2.07585 -0.00005 -0.00026 -0.00128 -0.00153 2.07432 r21 2.05738 -0.00004 0.00005 -0.00036 -0.00031 2.05707 r22 2.04995 0.00004 -0.00006 0.00095 0.00089 2.05084 r23 2.05719 0.00003 0.00000 -0.00005 -0.00006 2.05714 r24 2.05738 -0.00003 0.00000 -0.00030 -0.00030 2.05708 r25 2.05714 0.00001 0.00003 -0.00002 0.00002 2.05716 r26 2.04664 0.00001 -0.00018 0.00053 0.00035 2.04699 r27 2.05660 0.00000 -0.00011 0.00012 0.00001 2.05660 r28 2.05500 0.00002 0.00010 -0.00010 0.00001 2.05500 r29 2.05613 0.00005 0.00009 -0.00009 0.00000 2.05613 r30 2.05764 0.00000 0.00007 -0.00005 0.00002 2.05766 r31 2.05134 0.00000 -0.00004 -0.00010 -0.00015 2.05119 r32 2.05284 0.00001 -0.00011 0.00033 0.00022 2.05306 r33 2.05788 -0.00006 0.00001 -0.00077 -0.00076 2.05712 r34 2.05669 -0.00001 -0.00003 0.00031 0.00028 2.05696 r35 2.05126 0.00057 0.00025 0.00088 0.00113 2.05239 r36 2.05607 0.00000 -0.00001 0.00011 0.00010 2.05617 r37 2.05625 -0.00005 -0.00013 -0.00033 -0.00046 2.05579 r38 2.05484 -0.00003 0.00025 -0.00009 0.00016 2.05500 r39 2.03952 0.00000 -0.00001 -0.00001 -0.00002 2.03950 r40 2.03653 0.00000 0.00000 -0.00001 -0.00001 2.03652 r41 2.03959 0.00000 -0.00002 0.00001 0.00000 2.03958 a1 2.12099 -0.00194 0.00020 0.00009 0.00028 2.12127 a2 2.08364 0.00079 0.00027 0.00047 0.00074 2.08438 a3 2.11909 0.00122 -0.00058 0.00004 -0.00054 2.11854 a4 2.11185 -0.00397 -0.00052 -0.00054 -0.00106 2.11079 a5 2.15159 0.00330 0.00421 -0.00150 0.00272 2.15430 a6 2.05952 -0.00039 0.00062 -0.00091 -0.00029 2.05923 a7 1.91462 0.00014 0.00145 -0.00486 -0.00341 1.91121 a8 1.89307 -0.00029 0.00151 -0.00393 -0.00242 1.89065 a9 1.94885 -0.00029 -0.00254 0.00229 -0.00025 1.94860 a10 1.91533 -0.00649 -0.00531 -0.01088 -0.01618 1.89915 a11 1.94401 0.00025 0.00313 0.00131 0.00444 1.94845 a12 1.93353 -0.00591 -0.00201 -0.01141 -0.01342 1.92011 a13 1.88537 0.00054 -0.00141 0.00472 0.00331 1.88868 a14 2.11385 -0.00003 -0.00017 -0.00024 -0.00041 2.11343 a15 2.06214 0.00020 -0.00045 0.00157 0.00111 2.06326 a16 2.12185 0.00001 -0.00016 0.00000 -0.00016 2.12168 a17 2.03529 -0.00001 0.00008 -0.00016 -0.00008 2.03521 a18 2.06856 0.00055 0.00040 0.00110 0.00150 2.07006 a19 1.83102 -0.00019 -0.00123 0.00452 0.00330 1.83431 a20 1.89438 0.00008 -0.00136 0.00444 0.00308 1.89746 a21 2.01424 0.00000 0.00149 -0.00650 -0.00502 2.00922 a22 1.93772 0.00003 0.00048 0.00144 0.00193 1.93964 a23 1.89656 0.00004 -0.00092 0.00339 0.00248 1.89904 a24 1.95029 0.00003 0.00029 0.00006 0.00035 1.95063 a25 1.99186 -0.00005 0.00068 -0.00319 -0.00251 1.98935 a26 1.91655 0.00000 0.00182 -0.00190 -0.00007 1.91648 a27 1.95090 -0.00002 -0.00039 0.00219 0.00180 1.95270 a28 1.98319 -0.00035 -0.00162 -0.00048 -0.00210 1.98109 a29 1.88836 0.00003 -0.00092 0.00153 0.00061 1.88897 a30 1.97788 0.00004 0.00020 -0.00055 -0.00035 1.97753 a31 1.96641 -0.00005 0.00060 -0.00089 -0.00029 1.96612 a32 1.88094 0.00040 -0.00074 0.01092 0.01018 1.89112 a33 1.97234 -0.00003 0.00080 -0.00351 -0.00271 1.96964 a34 1.98565 -0.00068 -0.00011 -0.00696 -0.00707 1.97858 a35 1.92645 -0.00002 -0.00006 -0.00243 -0.00249 1.92396 a36 1.95745 0.00003 0.00096 0.00106 0.00202 1.95947 a37 1.95240 0.00006 -0.00090 0.00145 0.00054 1.95294 a38 1.90347 -0.00002 -0.00011 -0.00008 -0.00018 1.90328 a39 1.89923 0.00000 0.00003 0.00004 0.00007 1.89930 a40 1.90344 -0.00002 -0.00011 0.00000 -0.00011 1.90333 d1 -0.00982 0.00541 0.00085 -0.00009 0.00077 -0.00906 d2 0.01566 0.00189 -0.00100 -0.00150 -0.00249 0.01316 d3 -0.02820 0.00578 0.00323 0.00066 0.00389 -0.02431 d4 3.07605 0.00252 -0.00433 0.01141 0.00708 3.08313 d6 5.55249 -0.00020 -0.01429 -0.01217 -0.02646 5.52604 d7 3.54377 -0.00016 -0.01287 -0.01750 -0.03036 3.51340 d8 1.41133 -0.00076 -0.01413 -0.01698 -0.03111 1.38022 d10 3.28071 0.00035 0.01090 0.01181 0.02270 3.30341 d11 1.19848 -0.00119 0.00837 0.01209 0.02046 1.21894 d12 5.39297 -0.00003 0.00869 0.01371 0.02240 5.41537 d13 3.14216 0.00003 0.00006 -0.00016 -0.00010 3.14206 d14 3.14502 -0.00004 0.00024 -0.00112 -0.00088 3.14414 d15 3.12377 0.00011 0.00072 0.00329 0.00401 3.12778 d16 3.17102 -0.00015 0.00031 -0.00502 -0.00471 3.16631 d17 3.18123 -0.00133 0.00006 -0.00791 -0.00785 3.17337 d18 3.95882 0.00016 0.02004 -0.01337 0.00667 3.96549 d19 3.35308 0.00002 0.00633 0.01636 0.02270 3.37577 d20 1.26049 0.00021 0.00712 0.01760 0.02472 1.28521 d21 5.39833 0.00008 0.00549 0.02128 0.02677 5.42510 d22 2.93724 -0.00007 -0.01049 -0.01260 -0.02309 2.91415 d23 0.88380 -0.00016 -0.00990 -0.01540 -0.02531 0.85849 d24 5.02293 -0.00009 -0.01071 -0.01198 -0.02269 5.00024 d25 3.14370 -0.00006 -0.00247 -0.01234 -0.01481 3.12889 d26 1.07203 0.00004 -0.00378 -0.01206 -0.01584 1.05618 d27 5.23464 -0.00010 -0.00193 -0.01501 -0.01694 5.21770 d28 3.18068 -0.00024 -0.00664 -0.01093 -0.01757 3.16311 d29 1.11123 -0.00019 -0.00594 -0.01154 -0.01748 1.09375 d30 5.24387 -0.00020 -0.00692 -0.00957 -0.01649 5.22738 d31 2.91295 -0.00031 -0.01656 -0.03075 -0.04730 2.86565 d32 0.85967 -0.00050 -0.01622 -0.03618 -0.05241 0.80727 d33 4.96844 0.00088 -0.01677 -0.02592 -0.04269 4.92575 d34 3.16144 0.00006 0.00379 0.02582 0.02961 3.19105 d35 1.07808 0.00012 0.00324 0.02659 0.02982 1.10790 d36 5.24506 0.00000 0.00301 0.02422 0.02723 5.27229 d37 2.12087 0.00001 0.00070 -0.00268 -0.00198 2.11889 d38 6.31797 0.00001 0.00066 -0.00275 -0.00209 6.31588 d39 4.23046 0.00000 0.00057 -0.00274 -0.00217 4.22829 d5 5.94039 0.00044 0.02048 -0.00270 0.01779 5.95818 d9 2.09440 -0.02556 0.00000 0.00000 0.00000 2.09440 Item Value Threshold Converged? Maximum Force 0.006486 0.002500 NO RMS Force 0.001287 0.001667 YES Maximum Displacement 0.052405 0.010000 NO RMS Displacement 0.012859 0.006667 NO Predicted change in Energy=-1.661066D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.365284( 1) 3 3 N 2 1.341810( 2) 1 121.540( 42) 4 4 C 3 1.348072( 3) 2 119.426( 43) 1 -0.519( 82) 0 5 5 C 4 1.360400( 4) 3 121.384( 44) 2 0.754( 83) 0 6 6 C 1 1.401029( 5) 2 120.939( 45) 3 -1.393( 84) 0 7 7 C 6 1.508393( 6) 1 123.432( 46) 2 176.651( 85) 0 8 8 Si 7 1.930761( 7) 6 117.985( 47) 1 341.378( 86) 0 9 9 C 8 1.890587( 8) 7 109.504( 48) 6 316.619( 87) 0 10 10 C 8 1.881240( 9) 7 108.326( 49) 6 201.303( 88) 0 11 11 C 8 1.884282( 10) 7 111.647( 50) 6 79.080( 89) 0 12 12 Si 7 1.958071( 11) 6 108.813( 51) 1 120.000( 90) 0 13 13 C 12 1.878064( 12) 7 111.638( 52) 6 189.271( 91) 0 14 14 C 12 1.887695( 13) 7 110.014( 53) 6 69.840( 92) 0 15 15 C 12 1.882237( 14) 7 108.213( 54) 6 310.278( 93) 0 16 16 C 3 1.494968( 15) 2 121.091( 55) 1 180.027( 94) 0 17 17 H 1 1.065413( 16) 2 118.216( 56) 3 180.146( 95) 0 18 18 H 2 1.068741( 17) 1 121.564( 57) 6 179.209( 96) 0 19 19 H 4 1.069499( 18) 3 116.609( 58) 2 181.416( 97) 0 20 20 H 5 1.066996( 19) 4 118.606( 59) 3 181.821( 98) 0 21 21 H 7 1.097681( 20) 6 105.098( 60) 1 227.206( 99) 0 22 22 H 9 1.088554( 21) 8 108.716( 61) 7 193.418(100) 0 23 23 H 9 1.085256( 22) 8 115.120( 62) 7 73.637(101) 0 24 24 H 9 1.088590( 23) 8 111.133( 63) 7 310.836(102) 0 25 25 H 10 1.088559( 24) 8 108.807( 64) 7 166.969(103) 0 26 26 H 10 1.088601( 25) 8 111.763( 65) 7 49.188(104) 0 27 27 H 10 1.083221( 26) 8 113.981( 66) 7 286.493(105) 0 28 28 H 11 1.088308( 27) 8 109.806( 67) 7 179.272(106) 0 29 29 H 11 1.087461( 28) 8 111.882( 68) 7 60.515(107) 0 30 30 H 11 1.088057( 29) 8 113.508( 69) 7 298.952(108) 0 31 31 H 13 1.088867( 30) 12 108.230( 70) 7 181.233(109) 0 32 32 H 13 1.085443( 31) 12 113.304( 71) 7 62.667(110) 0 33 33 H 13 1.086433( 32) 12 112.650( 72) 7 299.507(111) 0 34 34 H 14 1.088579( 33) 12 108.353( 73) 7 164.190(112) 0 35 35 H 14 1.088499( 34) 12 112.852( 74) 7 46.253(113) 0 36 36 H 14 1.086076( 35) 12 113.364( 75) 7 282.225(114) 0 37 37 H 15 1.088079( 36) 12 110.235( 76) 7 182.834(115) 0 38 38 H 15 1.087875( 37) 12 112.269( 77) 7 63.478(116) 0 39 39 H 15 1.087460( 38) 12 111.895( 78) 7 302.080(117) 0 40 40 H 16 1.079257( 39) 3 109.050( 79) 2 121.404(118) 0 41 41 H 16 1.077682( 40) 3 108.822( 80) 2 361.873(119) 0 42 42 H 16 1.079300( 41) 3 109.053( 81) 2 242.263(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.365284 3 7 0 1.143590 0.000000 2.067178 4 6 0 2.322228 -0.010635 1.412962 5 6 0 2.378095 -0.006104 0.053717 6 6 0 1.201325 0.029208 -0.720311 7 6 0 1.269810 -0.042695 -2.225432 8 14 0 -0.271182 -0.720041 -3.171150 9 6 0 -0.938023 -2.247739 -2.279085 10 6 0 0.287913 -1.308665 -4.868206 11 6 0 -1.619935 0.586375 -3.328190 12 14 0 2.135736 1.580278 -2.896381 13 6 0 2.014454 1.707494 -4.766202 14 6 0 3.967769 1.570342 -2.441466 15 6 0 1.299247 3.065988 -2.099032 16 6 0 1.131869 -0.000597 3.562100 17 1 0 -0.938810 0.002394 -0.503722 18 1 0 -0.910581 -0.009562 1.924710 19 1 0 3.204887 -0.033793 2.016457 20 1 0 3.334174 -0.044722 -0.418409 21 1 0 2.043195 -0.791226 -2.441024 22 1 0 -1.642597 -2.755627 -2.935269 23 1 0 -1.462165 -2.046744 -1.350291 24 1 0 -0.139758 -2.955533 -2.062688 25 1 0 -0.510721 -1.897284 -5.316170 26 1 0 1.160034 -1.956942 -4.803455 27 1 0 0.519490 -0.506408 -5.558224 28 1 0 -2.467041 0.177863 -3.875860 29 1 0 -1.276059 1.459989 -3.876935 30 1 0 -1.999513 0.935632 -2.370167 31 1 0 2.530065 2.613711 -5.080125 32 1 0 0.993123 1.781287 -5.126238 33 1 0 2.492729 0.874665 -5.274124 34 1 0 4.476184 2.315833 -3.050367 35 1 0 4.449422 0.616290 -2.647926 36 1 0 4.155771 1.836835 -1.405513 37 1 0 1.722800 3.989817 -2.487695 38 1 0 1.430464 3.082648 -1.019228 39 1 0 0.231714 3.089214 -2.304947 40 1 0 1.660868 -0.871324 3.918176 41 1 0 0.109673 -0.034323 3.901769 42 1 0 1.603670 0.902328 3.918496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365284 0.000000 3 N 2.362419 1.341810 0.000000 4 C 2.718330 2.322742 1.348072 0.000000 5 C 2.378710 2.715802 2.361793 1.360400 0.000000 6 C 1.401029 2.407019 2.788240 2.410158 1.408955 7 C 2.562574 3.808868 4.294677 3.787680 2.534591 8 Si 3.263157 4.601220 5.473584 5.314425 4.234164 9 C 3.335633 4.383337 5.317466 5.409721 4.632875 10 C 5.049250 6.375883 7.109454 6.728773 5.503712 11 C 3.747649 4.999672 6.090230 6.194803 5.269969 12 Si 3.930352 5.021995 5.302693 4.597415 3.358337 13 C 5.448876 6.675978 7.097114 6.420963 5.128379 14 C 4.916291 5.718436 5.547056 4.479275 3.352340 15 C 3.936275 4.805186 5.175116 4.779770 3.903331 16 C 3.737604 2.471261 1.494968 2.456797 3.723152 17 H 1.065413 2.091543 3.308462 3.782620 3.363431 18 H 2.129262 1.068741 2.059128 3.273063 3.783651 19 H 3.786626 3.270545 2.062197 1.069499 2.129953 20 H 3.360623 3.781571 3.313427 2.092634 1.066996 21 H 3.280134 4.391886 4.664677 3.942130 2.636722 22 H 4.348265 5.365291 6.354588 6.493221 5.714882 23 H 2.854886 3.701545 4.760065 5.109103 4.569797 24 H 3.606854 4.528322 5.238125 5.178218 4.417905 25 H 5.667643 6.964362 7.800657 7.540972 6.384160 26 H 5.314930 6.574848 7.143912 6.616845 5.374156 27 H 5.605370 6.961413 7.667640 7.217554 5.932840 28 H 4.597850 5.795474 6.956148 7.137526 6.241055 29 H 4.334803 5.589343 6.581698 6.564558 5.563479 30 H 3.239005 4.339015 5.517657 5.821076 5.091712 31 H 6.248230 7.401081 7.735486 7.006466 5.765662 32 H 5.517028 6.804347 7.412210 6.909316 5.651977 33 H 5.898739 7.145661 7.515313 6.747588 5.401369 34 H 5.891014 6.700543 6.531350 5.474786 4.407801 35 H 5.214276 6.023538 5.791419 4.626964 3.460728 36 H 4.756034 5.321815 4.950432 3.836512 2.947186 37 H 5.007525 5.807936 6.082844 5.619435 4.780750 38 H 3.547925 4.151487 4.371604 4.034748 3.404351 39 H 3.861310 4.802866 5.430491 5.272775 4.444237 40 H 4.343937 3.167798 2.110207 2.730252 4.024558 41 H 3.903461 2.539087 2.106154 3.330183 4.466994 42 H 4.329038 3.147197 2.110272 2.761798 4.044936 6 7 8 9 10 6 C 0.000000 7 C 1.508393 0.000000 8 Si 2.955717 1.930761 0.000000 9 C 3.491572 3.120837 1.890587 0.000000 10 C 4.453006 3.090478 1.881240 3.014685 0.000000 11 C 3.882135 3.156332 1.884282 3.098036 3.098823 12 Si 2.830940 1.958071 3.340692 4.948006 3.955823 13 C 4.455004 3.173826 3.696113 5.526911 3.476861 14 C 3.604259 3.150800 4.873089 6.218594 5.264892 15 C 3.336539 3.111391 4.236709 5.768319 5.275293 16 C 4.283078 5.789329 6.915404 6.591930 8.572827 17 H 2.151234 2.800771 2.843029 2.866185 4.719369 18 H 3.384935 4.688164 5.184727 4.762571 7.019100 19 H 3.392363 4.662427 6.282138 6.365292 7.585026 20 H 2.155379 2.743526 4.586092 5.154326 5.538769 21 H 2.083917 1.097681 2.427858 3.321945 3.039732 22 H 4.555133 4.043016 2.465771 1.088554 3.091409 23 H 3.435205 3.499396 2.548354 1.085256 3.997906 24 H 3.536829 3.240061 2.498677 1.088590 3.281160 25 H 5.269193 4.020255 2.458534 3.086955 1.088559 26 H 4.540766 3.212879 2.498544 3.295277 1.088601 27 H 4.914996 3.447537 2.523673 3.988650 1.083221 28 H 4.841126 4.091041 2.474802 3.281940 3.283943 29 H 4.260146 3.386292 2.502087 4.051499 3.330776 30 H 3.713353 3.415632 2.523877 3.356919 4.063174 31 H 5.239578 4.098049 4.754479 6.595996 4.522962 32 H 4.746085 3.437753 3.417233 5.297986 3.179891 33 H 4.808299 3.410514 3.821622 5.521750 3.129363 34 H 4.624123 4.064973 5.636365 7.122830 5.829506 35 H 3.822368 3.274552 4.933928 6.112550 5.094433 36 H 3.530689 3.540292 5.408605 6.587383 6.069987 37 H 4.368295 4.066342 5.160023 6.784586 5.983280 38 H 3.076581 3.353880 4.689010 5.967412 5.950100 39 H 3.579784 3.300427 3.938735 5.463700 5.090658 40 H 4.747388 6.211559 7.349438 6.859650 8.903751 41 H 4.749669 6.236070 7.116280 6.648295 8.863869 42 H 4.737378 6.225141 7.510675 7.402239 9.155645 11 12 13 14 15 11 C 0.000000 12 Si 3.908883 0.000000 13 C 4.066149 1.878064 0.000000 14 C 5.742552 1.887695 3.039515 0.000000 15 C 4.022553 1.882237 3.077470 3.078186 0.000000 16 C 7.442652 6.724500 8.547348 6.822974 6.440526 17 H 2.963543 4.203257 5.458743 5.503438 4.115765 18 H 5.333974 5.920351 7.501494 6.734826 5.525654 19 H 7.226947 5.280558 7.103075 4.798782 5.493392 20 H 5.779992 3.196440 4.869829 2.665076 4.079453 21 H 4.012900 2.416598 3.413340 3.046471 3.943161 22 H 3.365097 5.751294 6.053576 7.101694 6.576088 23 H 3.297013 5.337656 6.152205 6.614995 5.858843 24 H 4.041972 5.142616 5.804605 6.123626 6.191186 25 H 3.369121 4.995253 4.435471 6.351789 6.185470 26 H 4.046368 4.135317 3.762912 5.089606 5.706409 27 H 3.277859 3.748589 2.786320 5.090943 5.033492 28 H 1.088308 4.910367 4.818327 6.738195 5.067871 29 H 1.087461 3.551943 3.417533 5.437875 3.517439 30 H 1.088057 4.218146 4.738004 6.001366 3.936211 31 H 4.939824 2.447900 1.088867 3.180902 3.256744 32 H 3.389522 2.513609 1.085443 4.012608 3.302748 33 H 4.558922 2.505793 1.086433 3.268588 4.038256 34 H 6.342781 2.458140 3.061745 1.088579 3.400102 35 H 6.107433 2.518758 3.406889 1.088499 4.028139 36 H 6.214428 2.523698 3.987004 1.086076 3.186144 37 H 4.843937 2.478592 3.238156 3.300891 1.088079 38 H 4.568109 2.505640 4.033846 3.278376 1.087875 39 H 3.277168 2.500397 3.338427 4.035309 1.087460 40 H 8.086926 7.257688 9.066077 7.192257 7.199999 41 H 7.459833 7.275075 9.044105 7.595820 6.858326 42 H 7.937627 6.869153 8.731611 6.817941 6.401933 16 17 18 19 20 16 C 0.000000 17 H 4.562744 0.000000 18 H 2.617772 2.428625 0.000000 19 H 2.586023 4.850034 4.116561 0.000000 20 H 4.549345 4.274095 4.848648 2.438320 0.000000 21 H 6.123161 3.643532 5.328735 4.668229 2.512940 22 H 7.583116 3.743583 5.629930 7.444868 6.200955 23 H 5.920078 2.278058 3.896150 6.096584 5.280281 24 H 6.479732 3.437760 5.017196 6.030144 4.821274 25 H 9.226007 5.191502 7.493578 8.428864 6.496405 26 H 8.591309 5.170285 7.303967 7.375033 5.254722 27 H 9.154844 5.285216 7.634544 8.050498 5.878206 28 H 8.264821 3.706427 6.008687 8.181379 6.757042 29 H 7.954287 3.690107 5.996019 7.552637 5.956493 30 H 6.773026 2.340863 4.530467 6.875175 5.763564 31 H 9.136608 6.308370 8.233305 7.604350 5.426367 32 H 8.870264 5.316435 7.519780 7.694447 5.565832 33 H 8.983145 5.940796 8.011716 7.381398 5.013111 34 H 7.763698 6.415571 7.692599 5.727970 3.715321 35 H 7.067611 5.831596 7.073211 4.871133 2.579042 36 H 6.098960 5.489367 6.337783 4.014139 2.278081 37 H 7.271356 5.188435 6.511455 6.218794 4.812065 38 H 5.530292 3.920098 4.869192 4.698528 3.710194 39 H 6.691745 3.760717 5.366306 6.104708 4.796440 40 H 1.079257 5.203353 3.365842 2.588819 4.721143 41 H 1.077682 4.528688 2.224925 3.624189 5.390867 42 H 1.079300 5.179778 3.335893 2.656684 4.764483 21 22 23 24 25 21 H 0.000000 22 H 4.205735 0.000000 23 H 3.879893 1.745630 0.000000 24 H 3.097200 1.749253 1.755610 0.000000 25 H 4.001540 2.772469 4.081149 3.441315 0.000000 26 H 2.778479 3.461612 4.336857 3.193501 1.748674 27 H 3.481341 4.075966 4.899621 4.318749 1.747702 28 H 4.831162 3.189009 3.512429 4.303721 3.194982 29 H 4.259960 4.335031 4.326170 4.907088 3.732080 30 H 4.396652 3.751282 3.197414 4.323702 4.349809 31 H 4.335377 7.130309 7.181184 6.873817 5.445289 32 H 3.864046 5.686031 5.911010 5.753801 3.978631 33 H 3.317188 5.979145 6.290650 5.649224 4.087320 34 H 3.993063 7.948109 7.562164 7.075997 6.910387 35 H 2.795324 6.968865 6.612296 5.844741 6.167706 36 H 3.527317 7.553273 6.829820 6.469176 7.142341 37 H 4.791994 7.551637 6.919376 7.203308 6.902670 38 H 4.171792 6.870253 5.898099 6.325666 6.857962 39 H 4.284600 6.170292 5.491690 6.060994 5.872294 40 H 6.371186 7.837932 6.236320 6.584597 9.541568 41 H 6.674011 7.564458 5.839918 6.646084 9.424749 42 H 6.595817 8.419797 6.771742 7.327837 9.878640 26 27 28 29 30 26 H 0.000000 27 H 1.756138 0.000000 28 H 4.309698 3.495417 0.000000 29 H 4.297488 3.149197 1.749939 0.000000 30 H 4.926521 4.311445 1.749259 1.751767 0.000000 31 H 4.779581 3.742477 5.688117 4.155155 5.538673 32 H 3.755849 2.375813 4.013371 2.610206 4.155349 33 H 3.164743 2.425231 5.199999 4.061835 5.349478 34 H 5.685664 5.468988 7.311685 5.874009 6.655996 35 H 4.699776 5.017435 7.038288 5.916369 6.462808 36 H 5.908738 5.996527 7.260609 5.979525 6.295256 37 H 6.406511 5.576033 5.832047 4.162112 4.816376 38 H 6.308008 5.857788 5.638145 4.257321 4.266083 39 H 5.706839 4.857481 4.269311 2.720092 3.101700 40 H 8.803195 9.551861 8.881860 8.650105 7.497115 41 H 8.976672 9.480626 8.196096 8.041235 6.687799 42 H 9.189378 9.642002 8.823125 8.329020 7.247850 31 32 33 34 35 31 H 0.000000 32 H 1.748498 0.000000 33 H 1.750232 1.758594 0.000000 34 H 2.827725 4.089828 3.310009 0.000000 35 H 3.686355 4.409677 3.285167 1.746747 0.000000 36 H 4.092583 4.883567 4.319449 1.742885 1.766225 37 H 3.044016 3.517378 4.249842 3.271076 4.340602 38 H 4.233191 4.330398 4.909964 3.740312 4.224889 39 H 3.634575 3.201578 4.339635 4.378276 4.901229 40 H 9.688673 9.449003 9.393554 8.163612 7.287161 41 H 9.671856 9.251045 9.523772 8.539429 7.883858 42 H 9.206640 9.107830 9.235555 7.669054 7.162264 36 37 38 39 40 36 H 0.000000 37 H 3.424295 0.000000 38 H 3.021352 1.750660 0.000000 39 H 4.216119 1.751520 1.757874 0.000000 40 H 6.473046 8.041748 6.329687 7.513694 0.000000 41 H 6.931045 7.721472 5.972956 6.949438 1.762682 42 H 5.977592 7.112388 5.400455 6.737654 1.774574 41 42 41 H 0.000000 42 H 1.763412 0.000000 Interatomic angles: C1-C2-N3=121.5401 C2-N3-C4=119.4259 N3-C4-C5=121.3835 C2-C1-C6=120.9393 C1-C6-C7=123.4323 C6-C7-Si8=117.985 C7-Si8-C9=109.5042 C7-Si8-C10=108.3264 C9-Si8-C10=106.1195 C7-Si8-C11=111.6468 C9-Si8-C11=110.3098 C10-Si8-C11=110.7617 C6-C7-Si12=108.8131 Si8-C7-Si12=118.4179 C7-Si12-C13=111.638 C7-Si12-C14=110.0143 C13-Si12-C14=107.6357 C7-Si12-C15=108.2135 C13-Si12-C15=109.852 C14-Si12-C15=109.4737 C2-N3-C16=121.0909 C4-N3-C16=119.4809 C2-C1-H17=118.2159 C6-C1-H17=120.8266 C1-C2-H18=121.5636 N3-C2-H18=116.8938 N3-C4-H19=116.609 C5-C4-H19=122.004 C4-C5-H20=118.6059 C6-C7-H21=105.0983 Si8-C7-H21=103.1145 Si12-C7-H21=100.7391 Si8-C9-H22=108.7163 Si8-C9-H23=115.1199 H22-C9-H23=106.8403 Si8-C9-H24=111.1334 H22-C9-H24=106.924 H23-C9-H24=107.7252 Si8-C10-H25=108.8069 Si8-C10-H26=111.763 H25-C10-H26=106.8717 Si8-C10-H27=113.9815 H25-C10-H27=107.1686 H26-C10-H27=107.9187 Si8-C11-H28=109.8063 Si8-C11-H29=111.8817 H28-C11-H29=107.0825 Si8-C11-H30=113.5081 H28-C11-H30=106.9799 H29-C11-H30=107.2626 Si12-C13-H31=108.23 Si12-C13-H32=113.3039 H31-C13-H32=107.0587 Si12-C13-H33=112.6503 H31-C13-H33=107.142 H32-C13-H33=108.1355 Si12-C14-H34=108.3529 Si12-C14-H35=112.8518 H34-C14-H35=106.7074 Si12-C14-H36=113.3642 H34-C14-H36=106.5382 H35-C14-H36=108.626 Si12-C15-H37=110.2348 Si12-C15-H38=112.2692 H37-C15-H38=107.1333 Si12-C15-H39=111.8954 H37-C15-H39=107.2393 H38-C15-H39=107.8201 N3-C16-H40=109.0502 N3-C16-H41=108.8217 H40-C16-H41=109.6138 N3-C16-H42=109.0528 H40-C16-H42=110.5935 H41-C16-H42=109.678 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.491606 -0.995805 0.549121 2 6 0 2.850298 -1.026170 0.679632 3 7 0 3.637994 -0.160658 0.023218 4 6 0 3.079493 0.755243 -0.793178 5 6 0 1.730897 0.831404 -0.954975 6 6 0 0.866725 -0.035572 -0.257326 7 6 0 -0.621504 0.004863 -0.499791 8 14 0 -1.642481 -1.592934 -0.135805 9 6 0 -0.715707 -3.099813 -0.802682 10 6 0 -3.252668 -1.499408 -1.104110 11 6 0 -1.981793 -1.796365 1.706477 12 14 0 -1.318380 1.720912 0.135487 13 6 0 -3.196212 1.750097 0.131243 14 6 0 -0.722187 3.116024 -0.987727 15 6 0 -0.678641 2.005171 1.882698 16 6 0 5.124820 -0.203317 0.173078 17 1 0 0.916955 -1.706418 1.096761 18 1 0 3.336576 -1.746295 1.301854 19 1 0 3.750293 1.407145 -1.311712 20 1 0 1.337918 1.553950 -1.634663 21 1 0 -0.731138 0.128677 -1.584943 22 1 0 -1.393412 -3.951642 -0.809961 23 1 0 0.155749 -3.396267 -0.227824 24 1 0 -0.395925 -2.940484 -1.830972 25 1 0 -3.725684 -2.479772 -1.094019 26 1 0 -3.081586 -1.241884 -2.147884 27 1 0 -3.969094 -0.794543 -0.700046 28 1 0 -2.568546 -2.697119 1.876116 29 1 0 -2.553122 -0.962658 2.107837 30 1 0 -1.078809 -1.887632 2.306608 31 1 0 -3.522401 2.731671 0.471455 32 1 0 -3.638561 1.018192 0.799697 33 1 0 -3.614759 1.599330 -0.859931 34 1 0 -1.332914 3.996222 -0.794677 35 1 0 -0.833241 2.883928 -2.045379 36 1 0 0.307548 3.407611 -0.802839 37 1 0 -1.087438 2.928698 2.287542 38 1 0 0.405191 2.092870 1.915707 39 1 0 -0.968203 1.202025 2.556255 40 1 0 5.572313 -0.358360 -0.796719 41 1 0 5.385136 -1.019947 0.826338 42 1 0 5.462493 0.727497 0.602555 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5554220 0.3066147 0.2347483 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1422.7348467234 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.66992034 A.U. after 11 cycles Convg = 0.9290D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000600986 0.011873391 -0.000633289 2 6 0.000014130 0.000037461 0.000063121 3 7 -0.000091658 -0.000049856 -0.000001988 4 6 0.000019902 0.000037827 -0.000049380 5 6 -0.000163148 0.000055553 -0.000118777 6 6 -0.001760431 -0.016476309 0.000869839 7 6 0.009289949 0.001132425 0.000375595 8 14 0.000019225 0.000113257 -0.000017879 9 6 -0.000058820 0.000035496 0.000023096 10 6 -0.000007621 -0.000044295 0.000048818 11 6 -0.000002248 -0.000020946 -0.000005494 12 14 -0.006863511 0.003417476 -0.000517499 13 6 0.000006864 0.000042576 0.000011523 14 6 0.000037925 -0.000157035 -0.000103239 15 6 -0.000038333 0.000014520 -0.000003227 16 6 0.000022994 0.000001046 -0.000002260 17 1 0.000080771 0.000012784 0.000140130 18 1 -0.000000608 -0.000003433 -0.000001160 19 1 0.000002774 0.000000398 -0.000001944 20 1 0.000006839 0.000037268 -0.000000750 21 1 0.000022399 0.000051559 -0.000049800 22 1 0.000014724 -0.000021723 -0.000023563 23 1 0.000021517 -0.000098888 -0.000077354 24 1 -0.000014593 -0.000013246 -0.000010082 25 1 -0.000006186 -0.000020859 0.000005566 26 1 0.000006602 0.000021223 -0.000012777 27 1 -0.000026678 0.000010550 -0.000002018 28 1 0.000017151 -0.000013380 -0.000027901 29 1 0.000015961 -0.000005492 -0.000001810 30 1 -0.000012738 0.000023057 -0.000048122 31 1 -0.000009389 0.000017151 -0.000011886 32 1 -0.000043707 -0.000026602 -0.000010420 33 1 0.000014910 0.000021528 0.000022195 34 1 -0.000000871 -0.000018849 -0.000038029 35 1 0.000008961 0.000028982 0.000078493 36 1 -0.000000361 -0.000043471 0.000095894 37 1 0.000034510 -0.000013769 0.000040235 38 1 -0.000003571 0.000031941 -0.000005504 39 1 0.000051079 0.000012366 -0.000000236 40 1 -0.000000583 -0.000002287 0.000002924 41 1 0.000004619 -0.000002889 -0.000001528 42 1 -0.000007768 0.000003490 0.000000488 ------------------------------------------------------------------- Cartesian Forces: Max 0.016476309 RMS 0.002115821 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000111( 1) 3 N 2 -0.000266( 2) 1 -0.001108( 42) 4 C 3 -0.000035( 3) 2 -0.000961( 43) 1 0.000564( 82) 0 5 C 4 0.000113( 4) 3 -0.000413( 44) 2 0.000195( 83) 0 6 C 1 0.000050( 5) 2 -0.000779( 45) 3 0.000539( 84) 0 7 C 6 0.000164( 6) 1 0.000665( 46) 2 0.000222( 85) 0 8 Si 7 0.000113( 7) 6 0.000894( 47) 1 -0.000151( 86) 0 9 C 8 0.000051( 8) 7 0.000431( 48) 6 -0.000427( 87) 0 10 C 8 -0.000035( 9) 7 0.000137( 49) 6 0.000053( 88) 0 11 C 8 -0.000018( 10) 7 0.000216( 50) 6 0.000354( 89) 0 12 Si 7 -0.000101( 11) 6 -0.000166( 51) 1 -0.025760( 90) 0 13 C 12 -0.000006( 12) 7 0.000067( 52) 6 0.000111( 91) 0 14 C 12 0.000053( 13) 7 -0.000644( 53) 6 0.000140( 92) 0 15 C 12 0.000029( 14) 7 0.000203( 54) 6 0.000132( 93) 0 16 C 3 -0.000001( 15) 2 0.000045( 55) 1 0.000009( 94) 0 17 H 1 -0.000137( 16) 2 -0.000172( 56) 3 0.000023( 95) 0 18 H 2 0.000000( 17) 1 -0.000003( 57) 6 0.000006( 96) 0 19 H 4 0.000001( 18) 3 0.000006( 58) 2 -0.000001( 97) 0 20 H 5 0.000005( 19) 4 -0.000003( 59) 3 -0.000066( 98) 0 21 H 7 -0.000010( 20) 6 0.000109( 60) 1 -0.000106( 99) 0 22 H 9 0.000015( 21) 8 -0.000008( 61) 7 0.000062( 100) 0 23 H 9 -0.000095( 22) 8 0.000172( 62) 7 0.000023( 101) 0 24 H 9 -0.000004( 23) 8 0.000028( 63) 7 -0.000033( 102) 0 25 H 10 0.000014( 24) 8 -0.000010( 64) 7 -0.000034( 103) 0 26 H 10 -0.000008( 25) 8 0.000022( 65) 7 -0.000042( 104) 0 27 H 10 0.000003( 26) 8 -0.000024( 66) 7 -0.000049( 105) 0 28 H 11 0.000006( 27) 8 -0.000046( 67) 7 -0.000052( 106) 0 29 H 11 0.000002( 28) 8 -0.000035( 68) 7 -0.000002( 107) 0 30 H 11 -0.000031( 29) 8 0.000093( 69) 7 0.000013( 108) 0 31 H 13 0.000013( 30) 12 0.000020( 70) 7 -0.000031( 109) 0 32 H 13 0.000043( 31) 12 -0.000012( 71) 7 -0.000055( 110) 0 33 H 13 -0.000020( 32) 12 -0.000031( 72) 7 -0.000044( 111) 0 34 H 14 0.000008( 33) 12 -0.000027( 73) 7 -0.000077( 112) 0 35 H 14 -0.000036( 34) 12 0.000093( 74) 7 -0.000116( 113) 0 36 H 14 0.000081( 35) 12 -0.000020( 75) 7 0.000126( 114) 0 37 H 15 -0.000013( 36) 12 -0.000011( 76) 7 -0.000102( 115) 0 38 H 15 -0.000005( 37) 12 0.000059( 77) 7 0.000028( 116) 0 39 H 15 -0.000050( 38) 12 0.000012( 78) 7 -0.000030( 117) 0 40 H 16 0.000003( 39) 3 0.000005( 79) 2 -0.000003( 118) 0 41 H 16 -0.000005( 40) 3 0.000000( 80) 2 0.000006( 119) 0 42 H 16 0.000000( 41) 3 0.000001( 81) 2 0.000016( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.025760199 RMS 0.002362839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 7 out of a maximum of 130 on scan point 4 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 3 4 5 6 7 Trust test= 1.09D+00 RLast= 1.41D-01 DXMaxT set to 2.00D-01 Eigenvalues --- 0.00038 0.00174 0.00295 0.00346 0.00446 Eigenvalues --- 0.00481 0.00602 0.01133 0.02902 0.03616 Eigenvalues --- 0.04123 0.06698 0.07603 0.07735 0.07818 Eigenvalues --- 0.07858 0.07901 0.07964 0.08061 0.08150 Eigenvalues --- 0.08169 0.08383 0.08645 0.08735 0.09096 Eigenvalues --- 0.09861 0.10377 0.12064 0.12168 0.15593 Eigenvalues --- 0.16758 0.17241 0.17777 0.18314 0.18323 Eigenvalues --- 0.18607 0.19022 0.19509 0.19729 0.20059 Eigenvalues --- 0.20348 0.20469 0.20609 0.21760 0.22055 Eigenvalues --- 0.22981 0.23085 0.24247 0.25718 0.28196 Eigenvalues --- 0.29635 0.29911 0.30167 0.30270 0.30968 Eigenvalues --- 0.31093 0.31341 0.31660 0.31884 0.32274 Eigenvalues --- 0.32446 0.32589 0.32759 0.33183 0.33450 Eigenvalues --- 0.33665 0.33738 0.34128 0.34373 0.34808 Eigenvalues --- 0.35086 0.35146 0.35248 0.36398 0.37289 Eigenvalues --- 0.37638 0.38257 0.38300 0.38346 0.38396 Eigenvalues --- 0.38409 0.38466 0.38507 0.38514 0.38557 Eigenvalues --- 0.38596 0.38748 0.38824 0.39025 0.39158 Eigenvalues --- 0.39291 0.39348 0.39488 0.39700 0.40177 Eigenvalues --- 0.40630 0.40865 0.41135 0.41244 0.41317 Eigenvalues --- 0.41620 0.43246 0.43693 0.44571 0.46446 Eigenvalues --- 0.47301 0.48082 0.49090 0.51784 0.53258 Eigenvalues --- 0.56274 0.57697 0.61355 0.63714 0.70682 Eigenvalues --- 0.79775 2.03560 3.43188 24.157651000.00000 RFO step: Lambda=-1.55492356D-05. Quartic linear search produced a step of 0.08743. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.58001 -0.00011 0.00006 0.00005 0.00011 2.58012 r2 2.53565 -0.00027 -0.00003 -0.00014 -0.00018 2.53548 r3 2.54749 -0.00003 0.00003 -0.00001 0.00002 2.54751 r4 2.57078 0.00011 0.00000 -0.00005 -0.00005 2.57073 r5 2.64756 0.00005 -0.00013 0.00007 -0.00006 2.64751 r6 2.85045 0.00016 0.00024 0.00013 0.00037 2.85082 r7 3.64861 0.00011 -0.00019 -0.00065 -0.00085 3.64776 r8 3.57269 0.00005 0.00004 0.00000 0.00004 3.57273 r9 3.55503 -0.00004 0.00005 0.00012 0.00017 3.55520 r10 3.56078 -0.00002 0.00002 0.00007 0.00008 3.56086 r11 3.70022 -0.00010 -0.00029 0.00019 -0.00010 3.70012 r12 3.54903 -0.00001 0.00000 0.00003 0.00003 3.54906 r13 3.56723 0.00005 0.00015 0.00049 0.00064 3.56786 r14 3.55691 0.00003 0.00004 0.00003 0.00006 3.55698 r15 2.82508 0.00000 0.00002 -0.00005 -0.00002 2.82506 r16 2.01334 -0.00014 0.00000 -0.00027 -0.00027 2.01307 r17 2.01963 0.00000 0.00000 0.00000 0.00000 2.01963 r18 2.02106 0.00000 0.00000 0.00001 0.00001 2.02107 r19 2.01633 0.00001 0.00009 -0.00024 -0.00016 2.01617 r20 2.07432 -0.00001 -0.00013 -0.00018 -0.00031 2.07401 r21 2.05707 0.00001 -0.00003 0.00007 0.00004 2.05711 r22 2.05084 -0.00009 0.00008 -0.00019 -0.00011 2.05073 r23 2.05714 0.00000 0.00000 0.00003 0.00002 2.05716 r24 2.05708 0.00001 -0.00003 0.00004 0.00001 2.05709 r25 2.05716 -0.00001 0.00000 -0.00004 -0.00004 2.05712 r26 2.04699 0.00000 0.00003 0.00006 0.00009 2.04708 r27 2.05660 0.00001 0.00000 0.00002 0.00003 2.05663 r28 2.05500 0.00000 0.00000 0.00001 0.00001 2.05501 r29 2.05613 -0.00003 0.00000 -0.00003 -0.00003 2.05610 r30 2.05766 0.00001 0.00000 0.00006 0.00006 2.05772 r31 2.05119 0.00004 -0.00001 -0.00006 -0.00007 2.05112 r32 2.05306 -0.00002 0.00002 -0.00003 -0.00001 2.05305 r33 2.05712 0.00001 -0.00007 -0.00004 -0.00010 2.05701 r34 2.05696 -0.00004 0.00002 -0.00008 -0.00006 2.05690 r35 2.05239 0.00008 0.00010 0.00023 0.00033 2.05272 r36 2.05617 -0.00001 0.00001 -0.00004 -0.00003 2.05614 r37 2.05579 -0.00001 -0.00004 -0.00007 -0.00011 2.05568 r38 2.05500 -0.00005 0.00001 0.00011 0.00013 2.05513 r39 2.03950 0.00000 0.00000 0.00000 0.00000 2.03950 r40 2.03652 0.00000 0.00000 0.00000 0.00000 2.03652 r41 2.03958 0.00000 0.00000 0.00000 0.00000 2.03959 a1 2.12127 -0.00111 0.00002 -0.00002 0.00001 2.12128 a2 2.08438 -0.00096 0.00006 -0.00024 -0.00018 2.08420 a3 2.11854 -0.00041 -0.00005 0.00011 0.00006 2.11861 a4 2.11079 -0.00078 -0.00009 0.00029 0.00020 2.11099 a5 2.15430 0.00066 0.00024 0.00044 0.00067 2.15498 a6 2.05923 0.00089 -0.00003 0.00225 0.00223 2.06145 a7 1.91121 0.00043 -0.00030 0.00105 0.00075 1.91196 a8 1.89065 0.00014 -0.00021 -0.00021 -0.00042 1.89023 a9 1.94860 0.00022 -0.00002 -0.00046 -0.00049 1.94812 a10 1.89915 -0.00017 -0.00142 0.00052 -0.00090 1.89825 a11 1.94845 0.00007 0.00039 0.00134 0.00173 1.95018 a12 1.92011 -0.00064 -0.00117 -0.00184 -0.00301 1.91710 a13 1.88868 0.00020 0.00029 0.00001 0.00030 1.88898 a14 2.11343 0.00005 -0.00004 0.00023 0.00020 2.11363 a15 2.06326 -0.00017 0.00010 -0.00074 -0.00064 2.06262 a16 2.12168 0.00000 -0.00001 -0.00009 -0.00010 2.12158 a17 2.03521 0.00001 -0.00001 0.00002 0.00001 2.03522 a18 2.07006 0.00000 0.00013 -0.00049 -0.00036 2.06971 a19 1.83431 0.00011 0.00029 0.00057 0.00086 1.83517 a20 1.89746 -0.00001 0.00027 -0.00038 -0.00011 1.89735 a21 2.00922 0.00017 -0.00044 0.00132 0.00088 2.01010 a22 1.93964 0.00003 0.00017 -0.00039 -0.00022 1.93942 a23 1.89904 -0.00001 0.00022 -0.00035 -0.00013 1.89891 a24 1.95063 0.00002 0.00003 0.00086 0.00089 1.95152 a25 1.98935 -0.00002 -0.00022 -0.00038 -0.00060 1.98875 a26 1.91648 -0.00005 -0.00001 -0.00015 -0.00015 1.91633 a27 1.95270 -0.00003 0.00016 -0.00043 -0.00027 1.95243 a28 1.98109 0.00009 -0.00018 0.00092 0.00074 1.98183 a29 1.88897 0.00002 0.00005 -0.00033 -0.00027 1.88870 a30 1.97753 -0.00001 -0.00003 0.00086 0.00083 1.97836 a31 1.96612 -0.00003 -0.00002 -0.00053 -0.00055 1.96557 a32 1.89112 -0.00003 0.00089 0.00102 0.00191 1.89303 a33 1.96964 0.00009 -0.00024 0.00002 -0.00022 1.96942 a34 1.97858 -0.00002 -0.00062 -0.00060 -0.00122 1.97736 a35 1.92396 -0.00001 -0.00022 -0.00020 -0.00042 1.92354 a36 1.95947 0.00006 0.00018 0.00083 0.00101 1.96048 a37 1.95294 0.00001 0.00005 -0.00060 -0.00056 1.95239 a38 1.90328 0.00000 -0.00002 0.00001 0.00000 1.90328 a39 1.89930 0.00000 0.00001 -0.00003 -0.00002 1.89927 a40 1.90333 0.00000 -0.00001 0.00004 0.00003 1.90336 d1 -0.00906 0.00056 0.00007 0.00014 0.00020 -0.00885 d2 0.01316 0.00020 -0.00022 -0.00060 -0.00082 0.01234 d3 -0.02431 0.00054 0.00034 0.00030 0.00064 -0.02367 d4 3.08313 0.00022 0.00062 0.00134 0.00196 3.08509 d6 5.52604 -0.00043 -0.00231 -0.00262 -0.00493 5.52110 d7 3.51340 0.00005 -0.00265 -0.00168 -0.00433 3.50907 d8 1.38022 0.00035 -0.00272 -0.00012 -0.00284 1.37737 d10 3.30341 0.00011 0.00199 0.01256 0.01454 3.31795 d11 1.21894 0.00014 0.00179 0.01367 0.01546 1.23441 d12 5.41537 0.00013 0.00196 0.01256 0.01452 5.42989 d13 3.14206 0.00001 -0.00001 -0.00014 -0.00015 3.14191 d14 3.14414 0.00002 -0.00008 -0.00011 -0.00018 3.14396 d15 3.12778 0.00001 0.00035 0.00061 0.00096 3.12875 d16 3.16631 0.00000 -0.00041 -0.00049 -0.00091 3.16540 d17 3.17337 -0.00007 -0.00069 0.00049 -0.00019 3.17318 d18 3.96549 -0.00011 0.00058 -0.00264 -0.00206 3.96343 d19 3.37577 0.00006 0.00198 0.00509 0.00708 3.38285 d20 1.28521 0.00002 0.00216 0.00448 0.00664 1.29185 d21 5.42510 -0.00003 0.00234 0.00401 0.00635 5.43146 d22 2.91415 -0.00003 -0.00202 -0.01566 -0.01768 2.89647 d23 0.85849 -0.00004 -0.00221 -0.01590 -0.01811 0.84038 d24 5.00024 -0.00005 -0.00198 -0.01623 -0.01822 4.98203 d25 3.12889 -0.00005 -0.00129 -0.01201 -0.01331 3.11558 d26 1.05618 0.00000 -0.00139 -0.01156 -0.01294 1.04324 d27 5.21770 0.00001 -0.00148 -0.01142 -0.01290 5.20480 d28 3.16311 -0.00003 -0.00154 -0.00747 -0.00901 3.15410 d29 1.09375 -0.00006 -0.00153 -0.00791 -0.00944 1.08431 d30 5.22738 -0.00004 -0.00144 -0.00809 -0.00953 5.21785 d31 2.86565 -0.00008 -0.00414 -0.01395 -0.01809 2.84756 d32 0.80727 -0.00012 -0.00458 -0.01465 -0.01923 0.78804 d33 4.92575 0.00013 -0.00373 -0.01332 -0.01706 4.90869 d34 3.19105 -0.00010 0.00259 0.00366 0.00625 3.19730 d35 1.10790 0.00003 0.00261 0.00355 0.00616 1.11407 d36 5.27229 -0.00003 0.00238 0.00326 0.00564 5.27793 d37 2.11889 0.00000 -0.00017 0.00170 0.00153 2.12043 d38 6.31588 0.00001 -0.00018 0.00180 0.00162 6.31750 d39 4.22829 0.00002 -0.00019 0.00181 0.00162 4.22991 d5 5.95818 -0.00015 0.00156 0.00050 0.00205 5.96023 d9 2.09440 -0.02576 0.00000 0.00000 0.00000 2.09440 Item Value Threshold Converged? Maximum Force 0.001108 0.002500 YES RMS Force 0.000231 0.001667 YES Maximum Displacement 0.019229 0.010000 NO RMS Displacement 0.005585 0.006667 YES Predicted change in Energy=-8.996784D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.365341( 1) 3 3 N 2 1.341716( 2) 1 121.541( 42) 4 4 C 3 1.348084( 3) 2 119.416( 43) 1 -0.507( 82) 0 5 5 C 4 1.360374( 4) 3 121.387( 44) 2 0.707( 83) 0 6 6 C 1 1.400999( 5) 2 120.951( 45) 3 -1.356( 84) 0 7 7 C 6 1.508589( 6) 1 123.471( 46) 2 176.763( 85) 0 8 8 Si 7 1.930311( 7) 6 118.113( 47) 1 341.496( 86) 0 9 9 C 8 1.890610( 8) 7 109.547( 48) 6 316.336( 87) 0 10 10 C 8 1.881333( 9) 7 108.302( 49) 6 201.055( 88) 0 11 11 C 8 1.884326( 10) 7 111.619( 50) 6 78.918( 89) 0 12 12 Si 7 1.958021( 11) 6 108.762( 51) 1 120.000( 90) 0 13 13 C 12 1.878080( 12) 7 111.737( 52) 6 190.105( 91) 0 14 14 C 12 1.888032( 13) 7 109.842( 53) 6 70.726( 92) 0 15 15 C 12 1.882270( 14) 7 108.231( 54) 6 311.110( 93) 0 16 16 C 3 1.494957( 15) 2 121.102( 55) 1 180.018( 94) 0 17 17 H 1 1.065271( 16) 2 118.179( 56) 3 180.136( 95) 0 18 18 H 2 1.068740( 17) 1 121.558( 57) 6 179.264( 96) 0 19 19 H 4 1.069502( 18) 3 116.610( 58) 2 181.364( 97) 0 20 20 H 5 1.066913( 19) 4 118.585( 59) 3 181.810( 98) 0 21 21 H 7 1.097517( 20) 6 105.148( 60) 1 227.088( 99) 0 22 22 H 9 1.088576( 21) 8 108.710( 61) 7 193.823(100) 0 23 23 H 9 1.085198( 22) 8 115.170( 62) 7 74.017(101) 0 24 24 H 9 1.088602( 23) 8 111.121( 63) 7 311.200(102) 0 25 25 H 10 1.088566( 24) 8 108.799( 64) 7 165.956(103) 0 26 26 H 10 1.088581( 25) 8 111.814( 65) 7 48.150(104) 0 27 27 H 10 1.083269( 26) 8 113.947( 66) 7 285.449(105) 0 28 28 H 11 1.088321( 27) 8 109.797( 67) 7 178.510(106) 0 29 29 H 11 1.087467( 28) 8 111.866( 68) 7 59.773(107) 0 30 30 H 11 1.088040( 29) 8 113.550( 69) 7 298.213(108) 0 31 31 H 13 1.088901( 30) 12 108.214( 70) 7 180.717(109) 0 32 32 H 13 1.085405( 31) 12 113.351( 71) 7 62.127(110) 0 33 33 H 13 1.086425( 32) 12 112.619( 72) 7 298.961(111) 0 34 34 H 14 1.088525( 33) 12 108.463( 73) 7 163.153(112) 0 35 35 H 14 1.088467( 34) 12 112.839( 74) 7 45.151(113) 0 36 36 H 14 1.086251( 35) 12 113.294( 75) 7 281.247(114) 0 37 37 H 15 1.088063( 36) 12 110.211( 76) 7 183.192(115) 0 38 38 H 15 1.087817( 37) 12 112.327( 77) 7 63.831(116) 0 39 39 H 15 1.087526( 38) 12 111.864( 78) 7 302.403(117) 0 40 40 H 16 1.079255( 39) 3 109.050( 79) 2 121.491(118) 0 41 41 H 16 1.077679( 40) 3 108.820( 80) 2 361.966(119) 0 42 42 H 16 1.079302( 41) 3 109.054( 81) 2 242.356(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.365341 3 7 0 1.143503 0.000000 2.067198 4 6 0 2.322041 -0.010397 1.412774 5 6 0 2.377752 -0.006577 0.053547 6 6 0 1.201174 0.028437 -0.720535 7 6 0 1.270207 -0.041009 -2.225943 8 14 0 -0.270339 -0.710272 -3.177210 9 6 0 -0.940677 -2.243184 -2.296739 10 6 0 0.290562 -1.289165 -4.877117 11 6 0 -1.615558 0.600399 -3.329560 12 14 0 2.139200 1.582250 -2.892068 13 6 0 1.999494 1.729849 -4.759120 14 6 0 3.976075 1.550563 -2.456694 15 6 0 1.321768 3.066488 -2.072444 16 6 0 1.132063 -0.000406 3.562111 17 1 0 -0.939007 0.002222 -0.503053 18 1 0 -0.910634 -0.009856 1.924674 19 1 0 3.204827 -0.032701 2.016120 20 1 0 3.333899 -0.044796 -0.418284 21 1 0 2.043743 -0.788611 -2.443378 22 1 0 -1.639688 -2.749287 -2.960245 23 1 0 -1.471463 -2.048301 -1.370487 24 1 0 -0.142614 -2.950709 -2.078659 25 1 0 -0.501201 -1.889075 -5.322309 26 1 0 1.172617 -1.924324 -4.817455 27 1 0 0.506882 -0.482525 -5.567051 28 1 0 -2.457244 0.201073 -3.892185 29 1 0 -1.264460 1.481127 -3.862131 30 1 0 -2.005103 0.937011 -2.371031 31 1 0 2.510110 2.640761 -5.067689 32 1 0 0.974866 1.804863 -5.109284 33 1 0 2.475267 0.903831 -5.280326 34 1 0 4.489782 2.283857 -3.075784 35 1 0 4.441909 0.588052 -2.659997 36 1 0 4.177563 1.821459 -1.424241 37 1 0 1.743060 3.990685 -2.462642 38 1 0 1.469790 3.076988 -0.994796 39 1 0 0.251234 3.095063 -2.261793 40 1 0 1.662392 -0.870313 3.918205 41 1 0 0.109979 -0.035659 3.901953 42 1 0 1.602538 0.903287 3.918321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365341 0.000000 3 N 2.362394 1.341716 0.000000 4 C 2.718071 2.322548 1.348084 0.000000 5 C 2.378364 2.715613 2.361822 1.360374 0.000000 6 C 1.400999 2.407179 2.788474 2.410157 1.408817 7 C 2.563187 3.809518 4.295206 3.787816 2.534545 8 Si 3.266838 4.605686 5.477887 5.317726 4.236197 9 C 3.345408 4.396314 5.331006 5.421360 4.640930 10 C 5.052984 6.380804 7.114279 6.732376 5.505711 11 C 3.749197 5.001260 6.090804 6.194149 5.268810 12 Si 3.929854 5.020481 5.299929 4.593651 3.355284 13 C 5.444225 6.670786 7.093921 6.420652 5.130304 14 C 4.924303 5.728994 5.558175 4.488342 3.358665 15 C 3.930069 4.792576 5.154780 4.755472 3.883126 16 C 3.737673 2.471308 1.494957 2.456785 3.723143 17 H 1.065271 2.091085 3.308027 3.782193 3.363150 18 H 2.129254 1.068740 2.059100 3.272954 3.783466 19 H 3.786387 3.270397 2.062216 1.069502 2.129889 20 H 3.360335 3.781298 3.313226 2.092323 1.066913 21 H 3.281598 4.393761 4.666651 3.943726 2.637759 22 H 4.360070 5.381250 6.370236 6.505391 5.722345 23 H 2.870361 3.720954 4.780299 5.127403 4.583991 24 H 3.612180 4.537418 5.248705 5.187490 4.423399 25 H 5.669813 6.967387 7.802465 7.540654 6.382163 26 H 5.318451 6.580655 7.148588 6.618160 5.371850 27 H 5.610866 6.967627 7.675928 7.227424 5.942878 28 H 4.607340 5.806898 6.965634 7.143450 6.244126 29 H 4.325350 5.578446 6.568787 6.550744 5.550811 30 H 3.243488 4.342684 5.521737 5.825713 5.096897 31 H 6.241454 7.393115 7.729673 7.004314 5.766540 32 H 5.505695 6.791809 7.401882 6.902701 5.648382 33 H 5.901330 7.149038 7.521742 6.756987 5.411890 34 H 5.902083 6.715485 6.547048 5.487245 4.415820 35 H 5.210753 6.023264 5.794105 4.630275 3.460874 36 H 4.774747 5.343362 4.971255 3.853221 2.960556 37 H 5.002842 5.798041 6.066670 5.600244 4.765726 38 H 3.552149 4.147094 4.353174 4.006829 3.381093 39 H 3.841646 4.774792 5.395899 5.237802 4.416226 40 H 4.344344 3.168297 2.110194 2.729794 4.024098 41 H 3.903665 2.539245 2.106127 3.330145 4.466975 42 H 4.328660 3.146706 2.110284 2.762294 4.045403 6 7 8 9 10 6 C 0.000000 7 C 1.508589 0.000000 8 Si 2.957413 1.930311 0.000000 9 C 3.497457 3.121313 1.890610 0.000000 10 C 4.454489 3.089713 1.881333 3.014043 0.000000 11 C 3.881769 3.155474 1.884326 3.099702 3.098174 12 Si 2.830157 1.958021 3.338089 4.947122 3.950052 13 C 4.454468 3.175655 3.689006 5.522040 3.471141 14 C 3.609874 3.147709 4.864416 6.212291 5.244570 15 C 3.327455 3.111713 4.244906 5.775949 5.282168 16 C 4.283300 5.789844 6.920194 6.606998 8.578438 17 H 2.151363 2.801936 2.847083 2.873876 4.723554 18 H 3.385016 4.688780 5.189391 4.775875 7.024519 19 H 3.392291 4.662394 6.285424 6.377475 7.588700 20 H 2.155281 2.743441 4.587490 5.160766 5.539996 21 H 2.084628 1.097517 2.428913 3.323259 3.040935 22 H 4.560981 4.042457 2.465721 1.088576 3.087430 23 H 3.446486 3.503966 2.548975 1.085198 3.997184 24 H 3.539149 3.237917 2.498537 1.088602 3.283251 25 H 5.267946 4.017551 2.458521 3.077760 1.088566 26 H 4.538595 3.205048 2.499290 3.304799 1.088581 27 H 4.922585 3.455518 2.523347 3.986263 1.083269 28 H 4.844914 4.090092 2.474731 3.289349 3.277398 29 H 4.249622 3.379134 2.501923 4.052873 3.335087 30 H 3.718852 3.421291 2.524455 3.354425 4.062808 31 H 5.237872 4.099363 4.747023 6.590829 4.517415 32 H 4.740044 3.436295 3.407249 5.288327 3.177292 33 H 4.814698 3.416745 3.816644 5.520342 3.121657 34 H 4.631313 4.061145 5.624397 7.112728 5.800409 35 H 3.817989 3.262486 4.915123 6.092626 5.066879 36 H 3.545281 3.544606 5.409842 6.593858 6.058640 37 H 4.362108 4.066224 5.163659 6.789043 5.984669 38 H 3.072627 3.358194 4.704712 5.984116 5.960394 39 H 3.561188 3.297657 3.948493 5.469804 5.105186 40 H 4.747461 6.212255 7.355677 6.876502 8.911513 41 H 4.749969 6.236767 7.121397 6.663394 8.869947 42 H 4.737662 6.225280 7.513840 7.415874 9.159032 11 12 13 14 15 11 C 0.000000 12 Si 3.905591 0.000000 13 C 4.048198 1.878080 0.000000 14 C 5.738560 1.888032 3.039767 0.000000 15 C 4.036065 1.882270 3.076386 3.080750 0.000000 16 C 7.443488 6.721276 8.543366 6.835197 6.417946 17 H 2.967268 4.204669 5.452852 5.511090 4.118715 18 H 5.336318 5.919231 7.494566 6.746200 5.515837 19 H 7.225871 5.275788 7.103752 4.807038 5.465092 20 H 5.778316 3.192835 4.875742 2.666960 4.057709 21 H 4.013122 2.414833 3.421588 3.034110 3.939623 22 H 3.370071 5.748640 6.045020 7.090774 6.586475 23 H 3.297627 5.341629 6.148561 6.618711 5.869919 24 H 4.042856 5.139652 5.803543 6.112933 6.192827 25 H 3.377917 4.992784 4.434779 6.331577 6.200197 26 H 4.044995 4.115515 3.747013 5.050486 5.697854 27 H 3.268615 3.752771 2.788412 5.083608 5.046960 28 H 1.088321 4.902569 4.790746 6.728250 5.079664 29 H 1.087467 3.540642 3.394090 5.426166 3.522062 30 H 1.088040 4.226472 4.729521 6.013175 3.961300 31 H 4.919889 2.447723 1.088901 3.186673 3.250369 32 H 3.365776 2.514214 1.085405 4.013496 3.306726 33 H 4.542291 2.505388 1.086425 3.262451 4.037097 34 H 6.338266 2.459926 3.056482 1.088525 3.414017 35 H 6.094373 2.518880 3.416930 1.088467 4.027796 36 H 6.219444 2.523224 3.984193 1.086251 3.182111 37 H 4.850351 2.478285 3.232794 3.307656 1.088063 38 H 4.593908 2.506391 4.033052 3.278503 1.087817 39 H 3.293689 2.500053 3.340190 4.037067 1.087526 40 H 8.089379 7.254119 9.064792 7.200910 7.176510 41 H 7.461690 7.272833 9.038887 7.608889 6.839968 42 H 7.935972 6.865158 8.725753 6.833261 6.375541 16 17 18 19 20 16 C 0.000000 17 H 4.562335 0.000000 18 H 2.617996 2.427922 0.000000 19 H 2.586016 4.849620 4.116540 0.000000 20 H 4.549021 4.274006 4.848375 2.437854 0.000000 21 H 6.125220 3.645144 5.330542 4.669758 2.513716 22 H 7.601321 3.754937 5.647870 7.457437 6.205837 23 H 5.941611 2.289235 3.915082 6.115508 5.292658 24 H 6.492101 3.440433 5.026444 6.040475 4.825694 25 H 9.228626 5.195566 7.497857 8.428126 6.492983 26 H 8.597687 5.175384 7.311732 7.376033 5.249426 27 H 9.163235 5.288634 7.639287 8.061372 5.890113 28 H 8.275884 3.718979 6.022652 8.186682 6.757646 29 H 7.940883 3.684628 5.986262 7.537906 5.944193 30 H 6.776631 2.345151 4.532934 6.879738 5.769065 31 H 9.129525 6.300333 8.223162 7.603314 5.432110 32 H 8.858712 5.303752 7.504990 7.689001 5.567023 33 H 8.989467 5.940749 8.013187 7.392393 5.027583 34 H 7.781630 6.426239 7.709098 5.739776 3.717659 35 H 7.072198 5.826651 7.072936 4.876656 2.579429 36 H 6.120291 5.507949 6.360715 4.027432 2.281802 37 H 7.252570 5.190502 6.503457 6.195459 4.795339 38 H 5.509066 3.936788 4.870147 4.663275 3.681413 39 H 6.653995 3.751734 5.340128 6.066890 4.770751 40 H 1.079255 5.203472 3.366752 2.588170 4.720229 41 H 1.077679 4.528342 2.225298 3.624149 5.390566 42 H 1.079302 5.178795 3.335340 2.657399 4.764726 21 22 23 24 25 21 H 0.000000 22 H 4.204648 0.000000 23 H 3.885175 1.745569 0.000000 24 H 3.096424 1.748999 1.755474 0.000000 25 H 3.997000 2.759613 4.072304 3.431751 0.000000 26 H 2.772174 3.469705 4.346046 3.206914 1.748653 27 H 3.494705 4.067114 4.896596 4.322344 1.747717 28 H 4.830880 3.200240 3.520002 4.310466 3.200012 29 H 4.255441 4.341728 4.325275 4.907186 3.751392 30 H 4.401836 3.750933 3.193423 4.320731 4.354139 31 H 4.343398 7.121430 7.177014 6.872829 5.445387 32 H 3.869840 5.674024 5.900000 5.748818 3.983633 33 H 3.331493 5.971675 6.291153 5.653445 4.081844 34 H 3.977827 7.931979 7.563866 7.060738 6.882598 35 H 2.773685 6.943617 6.601603 5.820535 6.136645 36 H 3.521973 7.555888 6.847585 6.470376 7.131187 37 H 4.788785 7.557634 6.927865 7.203205 6.912741 38 H 4.167813 6.890380 5.921208 6.333067 6.875606 39 H 4.281237 6.182221 5.496936 6.061354 5.896995 40 H 6.373526 7.857948 6.259311 6.599127 9.544952 41 H 6.676046 7.583856 5.860913 6.658005 9.428451 42 H 6.597605 8.436113 6.792116 7.339115 9.879891 26 27 28 29 30 26 H 0.000000 27 H 1.756099 0.000000 28 H 4.306893 3.472538 0.000000 29 H 4.295240 3.146479 1.749907 0.000000 30 H 4.926473 4.305775 1.749271 1.751569 0.000000 31 H 4.763561 3.743955 5.657604 4.128619 5.528280 32 H 3.745812 2.379223 3.979051 2.583559 4.139011 33 H 3.147953 2.424610 5.172085 4.041052 5.342173 34 H 5.634341 5.451860 7.298333 5.862936 6.670397 35 H 4.653486 5.008147 7.019000 5.899606 6.462913 36 H 5.880008 5.995424 7.262029 5.972834 6.316963 37 H 6.392018 5.583467 5.835007 4.159522 4.835498 38 H 6.301917 5.873911 5.664569 4.271359 4.306786 39 H 5.707417 4.877419 4.285931 2.731885 3.124128 40 H 8.812637 9.563246 8.895025 8.638829 7.501429 41 H 8.984672 9.487847 8.209462 8.029366 6.691037 42 H 9.192061 9.648482 8.830568 8.311979 7.250666 31 32 33 34 35 31 H 0.000000 32 H 1.748550 0.000000 33 H 1.750245 1.758498 0.000000 34 H 2.830931 4.088910 3.289795 0.000000 35 H 3.707081 4.415883 3.291432 1.746690 0.000000 36 H 4.089789 4.882323 4.313843 1.743240 1.765860 37 H 3.032645 3.517478 4.243129 3.291457 4.347488 38 H 4.226230 4.335004 4.909110 3.752321 4.219145 39 H 3.630697 3.208810 4.342737 4.391574 4.899534 40 H 9.684657 9.440594 9.403262 8.176723 7.288709 41 H 9.663247 9.237853 9.528456 8.558717 7.887574 42 H 9.197330 9.094199 9.239954 7.691531 7.171866 36 37 38 39 40 36 H 0.000000 37 H 3.422080 0.000000 38 H 3.015429 1.750454 0.000000 39 H 4.211843 1.751577 1.757978 0.000000 40 H 6.489488 8.021909 6.305225 7.477162 0.000000 41 H 6.954313 7.706262 5.959514 6.914705 1.762640 42 H 6.001397 7.090025 5.374134 6.695051 1.774610 41 42 41 H 0.000000 42 H 1.763412 0.000000 Interatomic angles: C1-C2-N3=121.5407 C2-N3-C4=119.4156 N3-C4-C5=121.3872 C2-C1-C6=120.9507 C1-C6-C7=123.471 C6-C7-Si8=118.1126 C7-Si8-C9=109.5471 C7-Si8-C10=108.3021 C9-Si8-C10=106.0824 C7-Si8-C11=111.619 C9-Si8-C11=110.3954 C10-Si8-C11=110.7209 C6-C7-Si12=108.7616 Si8-C7-Si12=118.2929 C7-Si12-C13=111.7369 C7-Si12-C14=109.8417 C13-Si12-C14=107.6339 C7-Si12-C15=108.2306 C13-Si12-C15=109.7923 C14-Si12-C15=109.5929 C2-N3-C16=121.1022 C4-N3-C16=119.4801 C2-C1-H17=118.1792 C6-C1-H17=120.853 C1-C2-H18=121.5577 N3-C2-H18=116.8989 N3-C4-H19=116.6096 C5-C4-H19=121.9998 C4-C5-H20=118.5854 C6-C7-H21=105.1476 Si8-C7-H21=103.2198 Si12-C7-H21=100.6329 Si8-C9-H22=108.7101 Si8-C9-H23=115.1704 H22-C9-H23=106.8375 Si8-C9-H24=111.1208 H22-C9-H24=106.8991 H23-C9-H24=107.7163 Si8-C10-H25=108.7995 Si8-C10-H26=111.8138 H25-C10-H26=106.8708 Si8-C10-H27=113.9469 H25-C10-H27=107.166 H26-C10-H27=107.9132 Si8-C11-H28=109.7975 Si8-C11-H29=111.866 H28-C11-H29=107.0784 Si8-C11-H30=113.5505 H28-C11-H30=106.9812 H29-C11-H30=107.2459 Si12-C13-H31=108.2144 Si12-C13-H32=113.3514 H31-C13-H32=107.0637 Si12-C13-H33=112.6188 H31-C13-H33=107.1412 H32-C13-H33=108.1303 Si12-C14-H34=108.4626 Si12-C14-H35=112.8393 H34-C14-H35=106.7084 Si12-C14-H36=113.2943 H34-C14-H36=106.561 H35-C14-H36=108.5826 Si12-C15-H37=110.2106 Si12-C15-H38=112.327 H37-C15-H38=107.1203 Si12-C15-H39=111.8636 H37-C15-H39=107.2407 H38-C15-H39=107.8289 N3-C16-H40=109.05 N3-C16-H41=108.8204 H40-C16-H41=109.6103 N3-C16-H42=109.0544 H40-C16-H42=110.5968 H41-C16-H42=109.678 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.492014 -1.001122 0.546257 2 6 0 2.850679 -1.032063 0.677523 3 7 0 3.638924 -0.165526 0.023318 4 6 0 3.080896 0.752176 -0.791395 5 6 0 1.732463 0.828400 -0.954293 6 6 0 0.867651 -0.039771 -0.259208 7 6 0 -0.620814 0.003478 -0.500961 8 14 0 -1.648354 -1.589176 -0.135292 9 6 0 -0.733037 -3.100720 -0.807476 10 6 0 -3.261221 -1.485739 -1.098295 11 6 0 -1.984121 -1.790794 1.707883 12 14 0 -1.312641 1.720890 0.135997 13 6 0 -3.190376 1.749201 0.158274 14 6 0 -0.733213 3.108404 -1.005815 15 6 0 -0.650124 2.014855 1.873121 16 6 0 5.125652 -0.208489 0.173949 17 1 0 0.917530 -1.712943 1.092225 18 1 0 3.336337 -1.753741 1.298427 19 1 0 3.751969 1.405575 -1.307696 20 1 0 1.340332 1.552662 -1.632512 21 1 0 -0.731651 0.130183 -1.585491 22 1 0 -1.417894 -3.946781 -0.819662 23 1 0 0.135321 -3.407455 -0.233435 24 1 0 -0.410963 -2.939484 -1.834767 25 1 0 -3.730498 -2.467945 -1.103158 26 1 0 -3.094525 -1.210102 -2.138125 27 1 0 -3.979098 -0.790483 -0.680272 28 1 0 -2.586193 -2.681378 1.877628 29 1 0 -2.539256 -0.948008 2.113001 30 1 0 -1.081037 -1.899185 2.304978 31 1 0 -3.511882 2.729195 0.507488 32 1 0 -3.623802 1.014107 0.829007 33 1 0 -3.622190 1.603166 -0.827895 34 1 0 -1.352841 3.984929 -0.825121 35 1 0 -0.841286 2.860743 -2.060208 36 1 0 0.293793 3.412671 -0.825205 37 1 0 -1.060672 2.936211 2.281085 38 1 0 0.433252 2.111336 1.891391 39 1 0 -0.924348 1.211175 2.552542 40 1 0 5.573760 -0.360199 -0.796089 41 1 0 5.385660 -1.027342 0.824540 42 1 0 5.462953 0.720874 0.606851 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5561031 0.3064167 0.2347545 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1422.8089937441 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -1133.66992733 A.U. after 9 cycles Convg = 0.5031D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000635722 0.011600435 -0.000616043 2 6 -0.000005236 -0.000028504 -0.000006549 3 7 -0.000011852 -0.000005459 0.000009502 4 6 0.000031371 -0.000006846 -0.000030699 5 6 -0.000038922 0.000093622 -0.000038514 6 6 -0.001844553 -0.016260406 0.000660943 7 6 0.009192071 0.001308251 0.000456453 8 14 -0.000042319 -0.000014001 0.000039611 9 6 -0.000038687 0.000013295 0.000021218 10 6 0.000021862 -0.000037945 -0.000016357 11 6 -0.000022160 0.000002165 -0.000001169 12 14 -0.006561252 0.003450239 -0.000488512 13 6 -0.000022573 -0.000000232 -0.000015926 14 6 -0.000008307 -0.000069980 0.000038831 15 6 -0.000022107 0.000048875 -0.000011424 16 6 -0.000000078 0.000003279 -0.000001147 17 1 -0.000039472 -0.000020771 -0.000048071 18 1 -0.000000746 0.000021689 0.000000785 19 1 -0.000000695 -0.000016259 -0.000001495 20 1 0.000092199 0.000035677 -0.000071471 21 1 -0.000097082 -0.000126706 0.000017622 22 1 -0.000014763 0.000018925 0.000012691 23 1 0.000010836 0.000031277 0.000035613 24 1 0.000007620 -0.000000853 -0.000012827 25 1 0.000013178 0.000005168 0.000003946 26 1 0.000004044 -0.000003478 -0.000014150 27 1 -0.000012734 0.000000691 0.000006613 28 1 0.000002588 -0.000009479 0.000007441 29 1 -0.000006229 -0.000028309 -0.000011282 30 1 -0.000007246 -0.000037298 -0.000008518 31 1 0.000000106 0.000004378 0.000007665 32 1 -0.000008930 -0.000001126 -0.000014910 33 1 0.000005366 0.000030278 0.000020248 34 1 -0.000024898 0.000011424 0.000002257 35 1 0.000010573 0.000016829 0.000009510 36 1 0.000011571 -0.000048005 0.000044906 37 1 0.000020842 0.000000529 0.000024258 38 1 -0.000010874 -0.000012080 -0.000004921 39 1 0.000053947 0.000029080 -0.000006972 40 1 0.000002881 0.000002411 0.000000521 41 1 -0.000001103 -0.000001789 0.000000055 42 1 -0.000002513 0.000001008 0.000000266 ------------------------------------------------------------------- Cartesian Forces: Max 0.016260406 RMS 0.002080329 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000139( 1) 3 N 2 -0.000009( 2) 1 -0.000515( 42) 4 C 3 0.000142( 3) 2 -0.000136( 43) 1 0.000599( 82) 0 5 C 4 0.000112( 4) 3 0.000074( 44) 2 0.000282( 83) 0 6 C 1 -0.000127( 5) 2 -0.000634( 45) 3 0.000576( 84) 0 7 C 6 -0.000240( 6) 1 0.000079( 46) 2 0.000206( 85) 0 8 Si 7 0.000057( 7) 6 -0.000585( 47) 1 -0.000192( 86) 0 9 C 8 -0.000012( 8) 7 -0.000103( 48) 6 0.000302( 87) 0 10 C 8 0.000037( 9) 7 -0.000023( 49) 6 0.000053( 88) 0 11 C 8 -0.000026( 10) 7 0.000295( 50) 6 -0.000100( 89) 0 12 Si 7 0.000093( 11) 6 -0.000740( 51) 1 -0.025444( 90) 0 13 C 12 0.000007( 12) 7 0.000087( 52) 6 0.000073( 91) 0 14 C 12 0.000013( 13) 7 -0.000407( 53) 6 -0.000094( 92) 0 15 C 12 0.000035( 14) 7 0.000254( 54) 6 0.000080( 93) 0 16 C 3 0.000000( 15) 2 -0.000003( 55) 1 -0.000005( 94) 0 17 H 1 0.000057( 16) 2 0.000048( 56) 3 -0.000037( 95) 0 18 H 2 0.000001( 17) 1 0.000001( 57) 6 -0.000037( 96) 0 19 H 4 -0.000001( 18) 3 0.000002( 58) 2 0.000029( 97) 0 20 H 5 0.000113( 19) 4 0.000049( 59) 3 -0.000069( 98) 0 21 H 7 0.000014( 20) 6 -0.000043( 60) 1 0.000318( 99) 0 22 H 9 -0.000007( 21) 8 -0.000004( 61) 7 -0.000051( 100) 0 23 H 9 0.000031( 22) 8 -0.000058( 62) 7 -0.000046( 101) 0 24 H 9 0.000004( 23) 8 -0.000020( 63) 7 -0.000020( 102) 0 25 H 10 -0.000014( 24) 8 0.000007( 64) 7 -0.000005( 103) 0 26 H 10 0.000005( 25) 8 0.000030( 65) 7 -0.000001( 104) 0 27 H 10 -0.000006( 26) 8 -0.000017( 66) 7 -0.000019( 105) 0 28 H 11 -0.000002( 27) 8 -0.000018( 67) 7 0.000016( 106) 0 29 H 11 -0.000019( 28) 8 -0.000016( 68) 7 0.000044( 107) 0 30 H 11 -0.000016( 29) 8 -0.000030( 69) 7 -0.000060( 108) 0 31 H 13 0.000002( 30) 12 -0.000017( 70) 7 -0.000006( 109) 0 32 H 13 0.000013( 31) 12 0.000023( 71) 7 -0.000005( 110) 0 33 H 13 -0.000030( 32) 12 -0.000014( 72) 7 -0.000037( 111) 0 34 H 14 -0.000005( 33) 12 -0.000048( 73) 7 0.000026( 112) 0 35 H 14 -0.000012( 34) 12 0.000038( 74) 7 -0.000002( 113) 0 36 H 14 0.000033( 35) 12 0.000021( 75) 7 0.000108( 114) 0 37 H 15 0.000000( 36) 12 0.000004( 76) 7 -0.000062( 115) 0 38 H 15 -0.000006( 37) 12 -0.000010( 77) 7 -0.000028( 116) 0 39 H 15 -0.000051( 38) 12 0.000034( 78) 7 -0.000058( 117) 0 40 H 16 0.000000( 39) 3 0.000001( 79) 2 0.000007( 118) 0 41 H 16 0.000001( 40) 3 -0.000001( 80) 2 0.000003( 119) 0 42 H 16 0.000000( 41) 3 0.000001( 81) 2 0.000005( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.025443681 RMS 0.002328455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 8 out of a maximum of 130 on scan point 4 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 3 4 5 6 7 8 Trust test= 7.77D-01 RLast= 6.12D-02 DXMaxT set to 2.00D-01 Eigenvalues --- 0.00038 0.00229 0.00331 0.00378 0.00455 Eigenvalues --- 0.00479 0.00574 0.01130 0.02904 0.03616 Eigenvalues --- 0.04124 0.06657 0.07602 0.07735 0.07813 Eigenvalues --- 0.07855 0.07898 0.07963 0.08060 0.08149 Eigenvalues --- 0.08169 0.08380 0.08637 0.08731 0.09098 Eigenvalues --- 0.09788 0.10370 0.12069 0.12170 0.15590 Eigenvalues --- 0.16751 0.17244 0.17777 0.18292 0.18323 Eigenvalues --- 0.18606 0.19020 0.19509 0.19728 0.20057 Eigenvalues --- 0.20351 0.20468 0.20591 0.21760 0.22053 Eigenvalues --- 0.22986 0.23092 0.24247 0.25715 0.28196 Eigenvalues --- 0.29634 0.29911 0.30166 0.30270 0.30964 Eigenvalues --- 0.31092 0.31340 0.31661 0.31883 0.32275 Eigenvalues --- 0.32446 0.32589 0.32761 0.33183 0.33451 Eigenvalues --- 0.33666 0.33738 0.34127 0.34373 0.34808 Eigenvalues --- 0.35086 0.35146 0.35244 0.36398 0.37289 Eigenvalues --- 0.37638 0.38257 0.38300 0.38346 0.38397 Eigenvalues --- 0.38409 0.38466 0.38507 0.38514 0.38557 Eigenvalues --- 0.38595 0.38748 0.38825 0.39024 0.39158 Eigenvalues --- 0.39291 0.39348 0.39488 0.39701 0.40179 Eigenvalues --- 0.40630 0.40865 0.41136 0.41244 0.41317 Eigenvalues --- 0.41620 0.43249 0.43700 0.44571 0.46467 Eigenvalues --- 0.47302 0.48097 0.49090 0.51785 0.53286 Eigenvalues --- 0.56281 0.57739 0.61360 0.63749 0.70771 Eigenvalues --- 0.79782 2.03657 3.43214 24.157681000.00000 RFO step: Lambda=-5.22124911D-06. Quartic linear search produced a step of -0.18029. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.58012 -0.00014 -0.00002 0.00004 0.00002 2.58014 r2 2.53548 -0.00001 0.00003 0.00005 0.00008 2.53555 r3 2.54751 0.00014 0.00000 0.00010 0.00010 2.54760 r4 2.57073 0.00011 0.00001 -0.00003 -0.00002 2.57071 r5 2.64751 -0.00013 0.00001 -0.00011 -0.00010 2.64740 r6 2.85082 -0.00024 -0.00007 -0.00018 -0.00024 2.85058 r7 3.64776 0.00006 0.00015 0.00036 0.00051 3.64827 r8 3.57273 -0.00001 -0.00001 0.00006 0.00005 3.57279 r9 3.55520 0.00004 -0.00003 0.00011 0.00008 3.55529 r10 3.56086 -0.00003 -0.00001 -0.00008 -0.00009 3.56077 r11 3.70012 0.00009 0.00002 0.00012 0.00013 3.70026 r12 3.54906 0.00001 -0.00001 -0.00002 -0.00002 3.54903 r13 3.56786 0.00001 -0.00011 0.00013 0.00002 3.56788 r14 3.55698 0.00003 -0.00001 0.00007 0.00005 3.55703 r15 2.82506 0.00000 0.00000 0.00001 0.00001 2.82507 r16 2.01307 0.00006 0.00005 0.00005 0.00010 2.01317 r17 2.01963 0.00000 0.00000 0.00000 0.00000 2.01963 r18 2.02107 0.00000 0.00000 0.00000 0.00000 2.02106 r19 2.01617 0.00011 0.00003 0.00021 0.00023 2.01641 r20 2.07401 0.00001 0.00006 -0.00001 0.00005 2.07405 r21 2.05711 -0.00001 -0.00001 0.00000 0.00000 2.05711 r22 2.05073 0.00003 0.00002 -0.00002 0.00000 2.05073 r23 2.05716 0.00000 0.00000 0.00000 -0.00001 2.05715 r24 2.05709 -0.00001 0.00000 -0.00004 -0.00004 2.05705 r25 2.05712 0.00000 0.00001 -0.00002 -0.00001 2.05711 r26 2.04708 -0.00001 -0.00002 0.00007 0.00006 2.04714 r27 2.05663 0.00000 0.00000 0.00000 -0.00001 2.05662 r28 2.05501 -0.00002 0.00000 -0.00004 -0.00004 2.05497 r29 2.05610 -0.00002 0.00001 0.00000 0.00001 2.05610 r30 2.05772 0.00000 -0.00001 0.00002 0.00001 2.05773 r31 2.05112 0.00001 0.00001 0.00002 0.00004 2.05115 r32 2.05305 -0.00003 0.00000 -0.00006 -0.00006 2.05299 r33 2.05701 -0.00001 0.00002 0.00000 0.00002 2.05703 r34 2.05690 -0.00001 0.00001 -0.00005 -0.00004 2.05687 r35 2.05272 0.00003 -0.00006 0.00009 0.00003 2.05275 r36 2.05614 0.00000 0.00001 0.00001 0.00001 2.05615 r37 2.05568 -0.00001 0.00002 -0.00006 -0.00004 2.05564 r38 2.05513 -0.00005 -0.00002 -0.00001 -0.00004 2.05509 r39 2.03950 0.00000 0.00000 -0.00002 -0.00002 2.03948 r40 2.03652 0.00000 0.00000 0.00000 0.00000 2.03652 r41 2.03959 0.00000 0.00000 0.00002 0.00002 2.03960 a1 2.12128 -0.00051 0.00000 -0.00002 -0.00002 2.12126 a2 2.08420 -0.00014 0.00003 0.00012 0.00015 2.08435 a3 2.11861 0.00007 -0.00001 -0.00008 -0.00009 2.11851 a4 2.11099 -0.00063 -0.00004 -0.00024 -0.00028 2.11071 a5 2.15498 0.00008 -0.00012 0.00020 0.00008 2.15506 a6 2.06145 -0.00059 -0.00040 -0.00098 -0.00138 2.06008 a7 1.91196 -0.00010 -0.00014 0.00027 0.00014 1.91210 a8 1.89023 -0.00002 0.00008 -0.00017 -0.00009 1.89014 a9 1.94812 0.00029 0.00009 -0.00002 0.00007 1.94819 a10 1.89825 -0.00074 0.00016 -0.00031 -0.00015 1.89810 a11 1.95018 0.00009 -0.00031 0.00052 0.00021 1.95039 a12 1.91710 -0.00041 0.00054 -0.00154 -0.00099 1.91611 a13 1.88898 0.00025 -0.00005 0.00055 0.00049 1.88947 a14 2.11363 0.00000 -0.00004 -0.00005 -0.00008 2.11355 a15 2.06262 0.00005 0.00012 0.00018 0.00029 2.06291 a16 2.12158 0.00000 0.00002 0.00006 0.00007 2.12166 a17 2.03522 0.00000 0.00000 -0.00002 -0.00002 2.03520 a18 2.06971 0.00005 0.00006 0.00023 0.00029 2.07000 a19 1.83517 -0.00004 -0.00016 -0.00003 -0.00019 1.83498 a20 1.89735 0.00000 0.00002 -0.00021 -0.00019 1.89716 a21 2.01010 -0.00006 -0.00016 0.00005 -0.00011 2.00999 a22 1.93942 -0.00002 0.00004 0.00011 0.00015 1.93957 a23 1.89891 0.00001 0.00002 0.00014 0.00016 1.89907 a24 1.95152 0.00003 -0.00016 0.00044 0.00028 1.95180 a25 1.98875 -0.00002 0.00011 -0.00056 -0.00045 1.98830 a26 1.91633 -0.00002 0.00003 0.00003 0.00006 1.91638 a27 1.95243 -0.00002 0.00005 0.00026 0.00031 1.95274 a28 1.98183 -0.00003 -0.00013 -0.00046 -0.00059 1.98124 a29 1.88870 -0.00002 0.00005 -0.00003 0.00001 1.88871 a30 1.97836 0.00002 -0.00015 0.00016 0.00001 1.97837 a31 1.96557 -0.00001 0.00010 -0.00016 -0.00006 1.96551 a32 1.89303 -0.00005 -0.00035 0.00000 -0.00035 1.89268 a33 1.96942 0.00004 0.00004 0.00007 0.00011 1.96953 a34 1.97736 0.00002 0.00022 0.00000 0.00022 1.97757 a35 1.92354 0.00000 0.00008 -0.00039 -0.00031 1.92323 a36 1.96048 -0.00001 -0.00018 0.00043 0.00024 1.96072 a37 1.95239 0.00003 0.00010 -0.00007 0.00003 1.95242 a38 1.90328 0.00000 0.00000 -0.00003 -0.00003 1.90325 a39 1.89927 0.00000 0.00000 0.00000 0.00000 1.89928 a40 1.90336 0.00000 0.00000 0.00004 0.00004 1.90340 d1 -0.00885 0.00060 -0.00004 0.00043 0.00039 -0.00847 d2 0.01234 0.00028 0.00015 -0.00023 -0.00008 0.01226 d3 -0.02367 0.00058 -0.00012 0.00057 0.00045 -0.02322 d4 3.08509 0.00021 -0.00035 -0.00028 -0.00063 3.08446 d6 5.52110 0.00030 0.00089 0.00047 0.00135 5.52246 d7 3.50907 0.00005 0.00078 -0.00003 0.00075 3.50983 d8 1.37737 -0.00010 0.00051 -0.00023 0.00028 1.37765 d10 3.31795 0.00007 -0.00262 0.00315 0.00053 3.31848 d11 1.23441 -0.00009 -0.00279 0.00289 0.00010 1.23451 d12 5.42989 0.00008 -0.00262 0.00327 0.00065 5.43054 d13 3.14191 0.00000 0.00003 -0.00051 -0.00048 3.14143 d14 3.14396 -0.00004 0.00003 -0.00023 -0.00020 3.14376 d15 3.12875 -0.00004 -0.00017 0.00001 -0.00017 3.12858 d16 3.16540 0.00003 0.00016 -0.00007 0.00010 3.16550 d17 3.17318 -0.00007 0.00003 -0.00040 -0.00036 3.17282 d18 3.96343 0.00032 0.00037 0.00154 0.00191 3.96534 d19 3.38285 -0.00005 -0.00128 -0.00624 -0.00752 3.37534 d20 1.29185 -0.00005 -0.00120 -0.00609 -0.00729 1.28456 d21 5.43146 -0.00002 -0.00115 -0.00624 -0.00739 5.42407 d22 2.89647 0.00000 0.00319 -0.00390 -0.00071 2.89576 d23 0.84038 0.00000 0.00326 -0.00429 -0.00103 0.83936 d24 4.98203 -0.00002 0.00328 -0.00421 -0.00092 4.98111 d25 3.11558 0.00002 0.00240 -0.00328 -0.00088 3.11470 d26 1.04324 0.00004 0.00233 -0.00354 -0.00120 1.04204 d27 5.20480 -0.00006 0.00233 -0.00362 -0.00130 5.20350 d28 3.15410 -0.00001 0.00162 -0.00291 -0.00129 3.15281 d29 1.08431 -0.00001 0.00170 -0.00302 -0.00132 1.08300 d30 5.21785 -0.00004 0.00172 -0.00308 -0.00137 5.21649 d31 2.84756 0.00003 0.00326 0.00233 0.00560 2.85316 d32 0.78804 0.00000 0.00347 0.00222 0.00569 0.79373 d33 4.90869 0.00011 0.00307 0.00253 0.00561 4.91430 d34 3.19730 -0.00006 -0.00113 -0.00641 -0.00753 3.18977 d35 1.11407 -0.00003 -0.00111 -0.00631 -0.00742 1.10665 d36 5.27793 -0.00006 -0.00102 -0.00667 -0.00769 5.27024 d37 2.12043 0.00001 -0.00028 0.00719 0.00691 2.12734 d38 6.31750 0.00000 -0.00029 0.00738 0.00709 6.32459 d39 4.22991 0.00001 -0.00029 0.00719 0.00690 4.23681 d5 5.96023 -0.00019 -0.00037 0.00015 -0.00022 5.96001 d9 2.09440 -0.02544 0.00000 0.00000 0.00000 2.09440 Item Value Threshold Converged? Maximum Force 0.000740 0.002500 YES RMS Force 0.000165 0.001667 YES Maximum Displacement 0.007689 0.010000 YES RMS Displacement 0.002237 0.006667 YES Predicted change in Energy=-3.404353D-06 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! r1 1.3653 -DE/DX = -0.0001 ! ! r2 1.3417 -DE/DX = 0.0 ! ! r3 1.3481 -DE/DX = 0.0001 ! ! r4 1.3604 -DE/DX = 0.0001 ! ! r5 1.401 -DE/DX = -0.0001 ! ! r6 1.5086 -DE/DX = -0.0002 ! ! r7 1.9303 -DE/DX = 0.0001 ! ! r8 1.8906 -DE/DX = 0.0 ! ! r9 1.8813 -DE/DX = 0.0 ! ! r10 1.8843 -DE/DX = 0.0 ! ! r11 1.958 -DE/DX = 0.0001 ! ! r12 1.8781 -DE/DX = 0.0 ! ! r13 1.888 -DE/DX = 0.0 ! ! r14 1.8823 -DE/DX = 0.0 ! ! r15 1.495 -DE/DX = 0.0 ! ! r16 1.0653 -DE/DX = 0.0001 ! ! r17 1.0687 -DE/DX = 0.0 ! ! r18 1.0695 -DE/DX = 0.0 ! ! r19 1.0669 -DE/DX = 0.0001 ! ! r20 1.0975 -DE/DX = 0.0 ! ! r21 1.0886 -DE/DX = 0.0 ! ! r22 1.0852 -DE/DX = 0.0 ! ! r23 1.0886 -DE/DX = 0.0 ! ! r24 1.0886 -DE/DX = 0.0 ! ! r25 1.0886 -DE/DX = 0.0 ! ! r26 1.0833 -DE/DX = 0.0 ! ! r27 1.0883 -DE/DX = 0.0 ! ! r28 1.0875 -DE/DX = 0.0 ! ! r29 1.088 -DE/DX = 0.0 ! ! r30 1.0889 -DE/DX = 0.0 ! ! r31 1.0854 -DE/DX = 0.0 ! ! r32 1.0864 -DE/DX = 0.0 ! ! r33 1.0885 -DE/DX = 0.0 ! ! r34 1.0885 -DE/DX = 0.0 ! ! r35 1.0863 -DE/DX = 0.0 ! ! r36 1.0881 -DE/DX = 0.0 ! ! r37 1.0878 -DE/DX = 0.0 ! ! r38 1.0875 -DE/DX = -0.0001 ! ! r39 1.0793 -DE/DX = 0.0 ! ! r40 1.0777 -DE/DX = 0.0 ! ! r41 1.0793 -DE/DX = 0.0 ! ! a1 121.5407 -DE/DX = -0.0005 ! ! a2 119.4156 -DE/DX = -0.0001 ! ! a3 121.3872 -DE/DX = 0.0001 ! ! a4 120.9507 -DE/DX = -0.0006 ! ! a5 123.471 -DE/DX = 0.0001 ! ! a6 118.1126 -DE/DX = -0.0006 ! ! a7 109.5471 -DE/DX = -0.0001 ! ! a8 108.3021 -DE/DX = 0.0 ! ! a9 111.619 -DE/DX = 0.0003 ! ! a10 108.7616 -DE/DX = -0.0007 ! ! a11 111.7369 -DE/DX = 0.0001 ! ! a12 109.8417 -DE/DX = -0.0004 ! ! a13 108.2306 -DE/DX = 0.0003 ! ! a14 121.1022 -DE/DX = 0.0 ! ! a15 118.1792 -DE/DX = 0.0 ! ! a16 121.5577 -DE/DX = 0.0 ! ! a17 116.6096 -DE/DX = 0.0 ! ! a18 118.5854 -DE/DX = 0.0 ! ! a19 105.1476 -DE/DX = 0.0 ! ! a20 108.7101 -DE/DX = 0.0 ! ! a21 115.1704 -DE/DX = -0.0001 ! ! a22 111.1208 -DE/DX = 0.0 ! ! a23 108.7995 -DE/DX = 0.0 ! ! a24 111.8138 -DE/DX = 0.0 ! ! a25 113.9469 -DE/DX = 0.0 ! ! a26 109.7975 -DE/DX = 0.0 ! ! a27 111.866 -DE/DX = 0.0 ! ! a28 113.5505 -DE/DX = 0.0 ! ! a29 108.2144 -DE/DX = 0.0 ! ! a30 113.3514 -DE/DX = 0.0 ! ! a31 112.6188 -DE/DX = 0.0 ! ! a32 108.4626 -DE/DX = 0.0 ! ! a33 112.8393 -DE/DX = 0.0 ! ! a34 113.2943 -DE/DX = 0.0 ! ! a35 110.2106 -DE/DX = 0.0 ! ! a36 112.327 -DE/DX = 0.0 ! ! a37 111.8636 -DE/DX = 0.0 ! ! a38 109.05 -DE/DX = 0.0 ! ! a39 108.8204 -DE/DX = 0.0 ! ! a40 109.0544 -DE/DX = 0.0 ! ! d1 -0.5073 -DE/DX = 0.0006 ! ! d2 0.7073 -DE/DX = 0.0003 ! ! d3 -1.3562 -DE/DX = 0.0006 ! ! d4 176.7629 -DE/DX = 0.0002 ! ! d6 316.336 -DE/DX = 0.0003 ! ! d7 201.055 -DE/DX = 0.0001 ! ! d8 78.9177 -DE/DX = -0.0001 ! ! d10 190.1046 -DE/DX = 0.0001 ! ! d11 70.7263 -DE/DX = -0.0001 ! ! d12 311.1098 -DE/DX = 0.0001 ! ! d13 180.0182 -DE/DX = 0.0 ! ! d14 180.1356 -DE/DX = 0.0 ! ! d15 179.2639 -DE/DX = 0.0 ! ! d16 181.3643 -DE/DX = 0.0 ! ! d17 181.8099 -DE/DX = -0.0001 ! ! d18 227.0879 -DE/DX = 0.0003 ! ! d19 193.8232 -DE/DX = -0.0001 ! ! d20 74.0175 -DE/DX = 0.0 ! ! d21 311.1996 -DE/DX = 0.0 ! ! d22 165.9557 -DE/DX = 0.0 ! ! d23 48.1505 -DE/DX = 0.0 ! ! d24 285.4491 -DE/DX = 0.0 ! ! d25 178.5098 -DE/DX = 0.0 ! ! d26 59.7732 -DE/DX = 0.0 ! ! d27 298.2129 -DE/DX = -0.0001 ! ! d28 180.7166 -DE/DX = 0.0 ! ! d29 62.1266 -DE/DX = 0.0 ! ! d30 298.9608 -DE/DX = 0.0 ! ! d31 163.1533 -DE/DX = 0.0 ! ! d32 45.1513 -DE/DX = 0.0 ! ! d33 281.2473 -DE/DX = 0.0001 ! ! d34 183.1918 -DE/DX = -0.0001 ! ! d35 63.8313 -DE/DX = 0.0 ! ! d36 302.403 -DE/DX = -0.0001 ! ! d37 121.4914 -DE/DX = 0.0 ! ! d38 361.9659 -DE/DX = 0.0 ! ! d39 242.3559 -DE/DX = 0.0 ! ! d5 341.496 -DE/DX = -0.0002 ! ! d9 120.0 -DE/DX = -0.0254 ! ------------------------------------------------------------------------ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.365341( 1) 3 3 N 2 1.341716( 2) 1 121.541( 42) 4 4 C 3 1.348084( 3) 2 119.416( 43) 1 -0.507( 82) 0 5 5 C 4 1.360374( 4) 3 121.387( 44) 2 0.707( 83) 0 6 6 C 1 1.400999( 5) 2 120.951( 45) 3 -1.356( 84) 0 7 7 C 6 1.508589( 6) 1 123.471( 46) 2 176.763( 85) 0 8 8 Si 7 1.930311( 7) 6 118.113( 47) 1 341.496( 86) 0 9 9 C 8 1.890610( 8) 7 109.547( 48) 6 316.336( 87) 0 10 10 C 8 1.881333( 9) 7 108.302( 49) 6 201.055( 88) 0 11 11 C 8 1.884326( 10) 7 111.619( 50) 6 78.918( 89) 0 12 12 Si 7 1.958021( 11) 6 108.762( 51) 1 135.000( 90) 0 13 13 C 12 1.878080( 12) 7 111.737( 52) 6 190.105( 91) 0 14 14 C 12 1.888032( 13) 7 109.842( 53) 6 70.726( 92) 0 15 15 C 12 1.882270( 14) 7 108.231( 54) 6 311.110( 93) 0 16 16 C 3 1.494957( 15) 2 121.102( 55) 1 180.018( 94) 0 17 17 H 1 1.065271( 16) 2 118.179( 56) 3 180.136( 95) 0 18 18 H 2 1.068740( 17) 1 121.558( 57) 6 179.264( 96) 0 19 19 H 4 1.069502( 18) 3 116.610( 58) 2 181.364( 97) 0 20 20 H 5 1.066913( 19) 4 118.585( 59) 3 181.810( 98) 0 21 21 H 7 1.097517( 20) 6 105.148( 60) 1 227.088( 99) 0 22 22 H 9 1.088576( 21) 8 108.710( 61) 7 193.823(100) 0 23 23 H 9 1.085198( 22) 8 115.170( 62) 7 74.017(101) 0 24 24 H 9 1.088602( 23) 8 111.121( 63) 7 311.200(102) 0 25 25 H 10 1.088566( 24) 8 108.799( 64) 7 165.956(103) 0 26 26 H 10 1.088581( 25) 8 111.814( 65) 7 48.150(104) 0 27 27 H 10 1.083269( 26) 8 113.947( 66) 7 285.449(105) 0 28 28 H 11 1.088321( 27) 8 109.797( 67) 7 178.510(106) 0 29 29 H 11 1.087467( 28) 8 111.866( 68) 7 59.773(107) 0 30 30 H 11 1.088040( 29) 8 113.550( 69) 7 298.213(108) 0 31 31 H 13 1.088901( 30) 12 108.214( 70) 7 180.717(109) 0 32 32 H 13 1.085405( 31) 12 113.351( 71) 7 62.127(110) 0 33 33 H 13 1.086425( 32) 12 112.619( 72) 7 298.961(111) 0 34 34 H 14 1.088525( 33) 12 108.463( 73) 7 163.153(112) 0 35 35 H 14 1.088467( 34) 12 112.839( 74) 7 45.151(113) 0 36 36 H 14 1.086251( 35) 12 113.294( 75) 7 281.247(114) 0 37 37 H 15 1.088063( 36) 12 110.211( 76) 7 183.192(115) 0 38 38 H 15 1.087817( 37) 12 112.327( 77) 7 63.831(116) 0 39 39 H 15 1.087526( 38) 12 111.864( 78) 7 302.403(117) 0 40 40 H 16 1.079255( 39) 3 109.050( 79) 2 121.491(118) 0 41 41 H 16 1.077679( 40) 3 108.820( 80) 2 361.966(119) 0 42 42 H 16 1.079302( 41) 3 109.054( 81) 2 242.356(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.365341 3 7 0 1.143503 0.000000 2.067198 4 6 0 2.322041 -0.010397 1.412774 5 6 0 2.377752 -0.006577 0.053547 6 6 0 1.201174 0.028437 -0.720535 7 6 0 1.270207 -0.041009 -2.225943 8 14 0 -0.270339 -0.710272 -3.177210 9 6 0 -0.940677 -2.243184 -2.296739 10 6 0 0.290562 -1.289165 -4.877117 11 6 0 -1.615558 0.600399 -3.329560 12 14 0 2.537753 1.309403 -2.861206 13 6 0 2.466058 1.507265 -4.727458 14 6 0 4.298123 0.799771 -2.407291 15 6 0 2.120307 2.945929 -2.030264 16 6 0 1.132063 -0.000406 3.562111 17 1 0 -0.939007 0.002222 -0.503053 18 1 0 -0.910634 -0.009856 1.924674 19 1 0 3.204827 -0.032701 2.016120 20 1 0 3.333899 -0.044796 -0.418284 21 1 0 2.043743 -0.788611 -2.443378 22 1 0 -1.639688 -2.749287 -2.960245 23 1 0 -1.471463 -2.048301 -1.370487 24 1 0 -0.142614 -2.950709 -2.078659 25 1 0 -0.501201 -1.889075 -5.322309 26 1 0 1.172617 -1.924324 -4.817455 27 1 0 0.506882 -0.482525 -5.567051 28 1 0 -2.457244 0.201073 -3.892185 29 1 0 -1.264460 1.481127 -3.862131 30 1 0 -2.005103 0.937011 -2.371031 31 1 0 3.198666 2.258461 -5.018479 32 1 0 1.500355 1.848035 -5.087178 33 1 0 2.719394 0.591776 -5.254736 34 1 0 4.992039 1.381781 -3.011138 35 1 0 4.502334 -0.248269 -2.618645 36 1 0 4.548798 0.998790 -1.369267 37 1 0 2.771159 3.733874 -2.403650 38 1 0 2.251491 2.906755 -0.951097 39 1 0 1.096103 3.252046 -2.230292 40 1 0 1.662392 -0.870313 3.918205 41 1 0 0.109979 -0.035659 3.901953 42 1 0 1.602538 0.903287 3.918321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365341 0.000000 3 N 2.362394 1.341716 0.000000 4 C 2.718071 2.322548 1.348084 0.000000 5 C 2.378364 2.715613 2.361822 1.360374 0.000000 6 C 1.400999 2.407179 2.788474 2.410157 1.408817 7 C 2.563187 3.809518 4.295206 3.787816 2.534545 8 Si 3.266838 4.605686 5.477887 5.317726 4.236197 9 C 3.345408 4.396314 5.331006 5.421360 4.640930 10 C 5.052984 6.380804 7.114279 6.732376 5.505711 11 C 3.749197 5.001260 6.090804 6.194149 5.268810 12 Si 4.042428 5.100826 5.286552 4.478315 3.202060 13 C 5.540951 6.743551 7.084373 6.326649 5.015727 14 C 4.990846 5.774621 5.532839 4.376548 3.223933 15 C 4.158867 4.970346 5.140218 4.542584 3.622959 16 C 3.737673 2.471308 1.494957 2.456785 3.723143 17 H 1.065271 2.091085 3.308027 3.782193 3.363150 18 H 2.129254 1.068740 2.059100 3.272954 3.783466 19 H 3.786387 3.270397 2.062216 1.069502 2.129889 20 H 3.360335 3.781298 3.313226 2.092323 1.066913 21 H 3.281598 4.393761 4.666651 3.943726 2.637759 22 H 4.360070 5.381250 6.370236 6.505391 5.722345 23 H 2.870361 3.720954 4.780299 5.127403 4.583991 24 H 3.612180 4.537418 5.248705 5.187490 4.423399 25 H 5.669813 6.967387 7.802465 7.540654 6.382163 26 H 5.318451 6.580655 7.148588 6.618160 5.371850 27 H 5.610866 6.967627 7.675928 7.227424 5.942878 28 H 4.607340 5.806898 6.965634 7.143450 6.244126 29 H 4.325350 5.578446 6.568787 6.550744 5.550811 30 H 3.243488 4.342684 5.521737 5.825713 5.096897 31 H 6.365315 7.489010 7.715644 6.875842 5.615135 32 H 5.616554 6.877595 7.397815 6.810163 5.535022 33 H 5.946222 7.181276 7.512945 6.706429 5.352814 34 H 5.991387 6.781102 6.519973 5.351453 4.260789 35 H 5.214398 6.017042 5.770659 4.589401 3.422408 36 H 4.854280 5.400669 4.939929 3.703601 2.783631 37 H 5.234374 5.985518 6.048103 5.365293 4.492611 38 H 3.797766 4.345610 4.334393 3.755348 3.084275 39 H 4.092853 4.970495 5.389478 5.041665 4.180570 40 H 4.344344 3.168297 2.110194 2.729794 4.024098 41 H 3.903665 2.539245 2.106127 3.330145 4.466975 42 H 4.328660 3.146706 2.110284 2.762294 4.045403 6 7 8 9 10 6 C 0.000000 7 C 1.508589 0.000000 8 Si 2.957413 1.930311 0.000000 9 C 3.497457 3.121313 1.890610 0.000000 10 C 4.454489 3.089713 1.881333 3.014043 0.000000 11 C 3.881769 3.155474 1.884326 3.099702 3.098174 12 Si 2.830157 1.958021 3.473373 5.003896 3.983256 13 C 4.454468 3.175655 3.848194 5.619618 3.546153 14 C 3.609874 3.147709 4.872765 6.059441 5.150169 15 C 3.327455 3.111713 4.516467 6.030550 5.421122 16 C 4.283300 5.789844 6.920194 6.606998 8.578438 17 H 2.151363 2.801936 2.847083 2.873876 4.723554 18 H 3.385016 4.688780 5.189391 4.775875 7.024519 19 H 3.392291 4.662394 6.285424 6.377475 7.588700 20 H 2.155281 2.743441 4.587490 5.160766 5.539996 21 H 2.084628 1.097517 2.428913 3.323259 3.040935 22 H 4.560981 4.042457 2.465721 1.088576 3.087430 23 H 3.446486 3.503966 2.548975 1.085198 3.997184 24 H 3.539149 3.237917 2.498537 1.088602 3.283251 25 H 5.267946 4.017551 2.458521 3.077760 1.088566 26 H 4.538595 3.205048 2.499290 3.304799 1.088581 27 H 4.922585 3.455518 2.523347 3.986263 1.083269 28 H 4.844914 4.090092 2.474731 3.289349 3.277398 29 H 4.249622 3.379134 2.501923 4.052873 3.335087 30 H 3.718852 3.421291 2.524455 3.354425 4.062808 31 H 5.237872 4.099363 4.923174 6.693791 4.589413 32 H 4.740044 3.436295 3.650790 5.521165 3.368939 33 H 4.814698 3.416745 3.866516 5.493894 3.095120 34 H 4.631313 4.061145 5.665411 6.989124 5.720115 35 H 3.817989 3.262486 4.827405 5.806004 4.891134 36 H 3.545281 3.544606 5.423433 6.442432 5.972632 37 H 4.362108 4.066224 5.440545 7.036646 6.123914 38 H 3.072627 3.358194 4.939442 6.206655 6.071625 39 H 3.561188 3.297657 4.296949 5.860925 5.317629 40 H 4.747461 6.212255 7.355677 6.876502 8.911513 41 H 4.749969 6.236767 7.121397 6.663394 8.869947 42 H 4.737662 6.225280 7.513840 7.415874 9.159032 11 12 13 14 15 11 C 0.000000 12 Si 4.239344 0.000000 13 C 4.408640 1.878080 0.000000 14 C 5.988485 1.888032 3.039767 0.000000 15 C 4.598518 1.882270 3.076386 3.080750 0.000000 16 C 7.443488 6.704517 8.530507 6.804261 6.397825 17 H 2.967268 4.399712 5.630738 5.629364 4.511894 18 H 5.336318 6.044540 7.612789 6.822944 5.793514 19 H 7.225871 5.102405 6.956516 4.631940 5.140198 20 H 5.778316 2.904405 4.661654 2.366256 3.607730 21 H 4.013122 2.195516 3.265948 2.757986 3.758100 22 H 3.370071 5.825272 6.172392 6.939681 6.887519 23 H 3.297627 5.437852 6.278166 6.517254 6.186958 24 H 4.042856 5.093652 5.804724 5.821875 6.316129 25 H 3.377917 5.051983 4.549021 6.225812 6.409924 26 H 4.044995 4.018395 3.668364 4.795661 5.690862 27 H 3.268615 3.828451 2.915913 5.099203 5.183271 28 H 1.088321 5.219320 5.161658 6.942501 5.652872 29 H 1.087467 3.935500 3.829652 5.789916 4.118013 30 H 1.088040 4.584374 5.086179 6.304824 4.601183 31 H 5.364548 2.447723 1.088901 3.186673 3.250369 32 H 3.788764 2.514214 1.085405 4.013496 3.306726 33 H 4.743226 2.505388 1.086425 3.262451 4.037097 34 H 6.661253 2.459926 3.056482 1.088525 3.414017 35 H 6.217253 2.518880 3.416930 1.088467 4.027796 36 H 6.480798 2.523224 3.984193 1.086251 3.182111 37 H 5.469850 2.478285 3.232794 3.307656 1.088063 38 H 5.092193 2.506391 4.033052 3.278503 1.087817 39 H 3.948762 2.500053 3.340190 4.037067 1.087526 40 H 8.089379 7.174805 9.002568 7.053238 7.082208 41 H 7.461690 7.310512 9.077359 7.618730 6.937037 42 H 7.935972 6.855767 8.709761 6.876791 6.310795 16 17 18 19 20 16 C 0.000000 17 H 4.562335 0.000000 18 H 2.617996 2.427922 0.000000 19 H 2.586016 4.849620 4.116540 0.000000 20 H 4.549021 4.274006 4.848375 2.437854 0.000000 21 H 6.125220 3.645144 5.330542 4.669758 2.513716 22 H 7.601321 3.754937 5.647870 7.457437 6.205837 23 H 5.941611 2.289235 3.915082 6.115508 5.292658 24 H 6.492101 3.440433 5.026444 6.040475 4.825694 25 H 9.228626 5.195566 7.497857 8.428126 6.492983 26 H 8.597687 5.175384 7.311732 7.376033 5.249426 27 H 9.163235 5.288634 7.639287 8.061372 5.890113 28 H 8.275884 3.718979 6.022652 8.186682 6.757646 29 H 7.940883 3.684628 5.986262 7.537906 5.944193 30 H 6.776631 2.345151 4.532934 6.879738 5.769065 31 H 9.110425 6.526869 8.380870 7.398313 5.146365 32 H 8.852263 5.511054 7.643997 7.543158 5.361274 33 H 8.978145 6.025775 8.067403 7.313751 4.916717 34 H 7.747093 6.585665 7.819235 5.519802 3.392261 35 H 7.044282 5.843515 7.070984 4.817784 2.499646 36 H 6.082019 5.644420 6.455448 3.785641 1.862637 37 H 7.226464 5.594893 6.804814 5.823188 4.305426 38 H 5.483954 4.337780 5.174526 4.284113 3.188596 39 H 6.643167 4.205518 5.650729 5.767867 4.377244 40 H 1.079255 5.203472 3.366752 2.588170 4.720229 41 H 1.077679 4.528342 2.225298 3.624149 5.390566 42 H 1.079302 5.178795 3.335340 2.657399 4.764726 21 22 23 24 25 21 H 0.000000 22 H 4.204648 0.000000 23 H 3.885175 1.745569 0.000000 24 H 3.096424 1.748999 1.755474 0.000000 25 H 3.997000 2.759613 4.072304 3.431751 0.000000 26 H 2.772174 3.469705 4.346046 3.206914 1.748653 27 H 3.494705 4.067114 4.896596 4.322344 1.747717 28 H 4.830880 3.200240 3.520002 4.310466 3.200012 29 H 4.255441 4.341728 4.325275 4.907186 3.751392 30 H 4.401836 3.750933 3.193423 4.320731 4.354139 31 H 4.153269 7.261098 7.325719 6.851434 5.566272 32 H 3.773176 5.959790 6.150360 5.897328 4.245881 33 H 3.204015 5.952226 6.294496 5.552275 4.065886 34 H 3.704781 7.813330 7.498937 6.782672 6.798213 35 H 2.523363 6.640498 6.362725 5.400954 5.919240 36 H 3.259420 7.407878 6.747466 6.173420 7.033405 37 H 4.580784 7.861091 7.245745 7.299269 7.130531 38 H 3.990713 7.153235 6.211993 6.427520 7.048744 39 H 4.155759 6.635765 5.951919 6.327051 6.208307 40 H 6.373526 7.857948 6.259311 6.599127 9.544952 41 H 6.676046 7.583856 5.860913 6.658005 9.428451 42 H 6.597605 8.436113 6.792116 7.339115 9.879891 26 27 28 29 30 26 H 0.000000 27 H 1.756099 0.000000 28 H 4.306893 3.472538 0.000000 29 H 4.295240 3.146479 1.749907 0.000000 30 H 4.926473 4.305775 1.749271 1.751569 0.000000 31 H 4.651987 3.880675 6.122965 4.675562 5.986186 32 H 3.796164 2.578522 4.450065 3.046238 4.527213 33 H 2.985716 2.479289 5.367194 4.312932 5.545793 34 H 5.364801 5.488621 7.593558 6.314890 7.040423 35 H 4.327925 4.971077 7.089396 6.147599 6.619134 36 H 5.642091 6.012717 7.489064 6.343578 6.630306 37 H 6.355863 5.736904 6.483256 4.846468 5.534996 38 H 6.281084 5.986477 6.175994 4.782096 4.900479 39 H 5.787406 5.042634 4.969567 3.372137 3.872554 40 H 8.812637 9.563246 8.895025 8.638829 7.501429 41 H 8.984672 9.487847 8.209462 8.029366 6.691037 42 H 9.192061 9.648482 8.830568 8.311979 7.250666 31 32 33 34 35 31 H 0.000000 32 H 1.748550 0.000000 33 H 1.750245 1.758498 0.000000 34 H 2.830931 4.088910 3.289795 0.000000 35 H 3.707081 4.415883 3.291432 1.746690 0.000000 36 H 4.089789 4.882323 4.313843 1.743240 1.765860 37 H 3.032645 3.517478 4.243129 3.291457 4.347488 38 H 4.226230 4.335004 4.909110 3.752321 4.219145 39 H 3.630697 3.208810 4.342737 4.391574 4.899534 40 H 9.592377 9.408114 9.348679 8.010885 7.154203 41 H 9.714787 9.289022 9.541890 8.581053 7.864870 42 H 9.178808 9.055496 9.246046 7.728847 7.243399 36 37 38 39 40 36 H 0.000000 37 H 3.422080 0.000000 38 H 3.015429 1.750454 0.000000 39 H 4.211843 1.751577 1.757978 0.000000 40 H 6.307317 7.898972 6.190589 7.424187 0.000000 41 H 6.968426 7.813571 6.065968 7.027508 1.762640 42 H 6.053772 7.024614 5.305304 6.601408 1.774610 41 42 41 H 0.000000 42 H 1.763412 0.000000 Interatomic angles: C1-C2-N3=121.5407 C2-N3-C4=119.4156 N3-C4-C5=121.3872 C2-C1-C6=120.9507 C1-C6-C7=123.471 C6-C7-Si8=118.1126 C7-Si8-C9=109.5471 C7-Si8-C10=108.3021 C9-Si8-C10=106.0824 C7-Si8-C11=111.619 C9-Si8-C11=110.3954 C10-Si8-C11=110.7209 C6-C7-Si12=108.7616 Si8-C7-Si12=126.5755 C7-Si12-C13=111.7369 C7-Si12-C14=109.8417 C13-Si12-C14=107.6339 C7-Si12-C15=108.2306 C13-Si12-C15=109.7923 C14-Si12-C15=109.5929 C2-N3-C16=121.1022 C4-N3-C16=119.4801 C2-C1-H17=118.1792 C6-C1-H17=120.853 C1-C2-H18=121.5577 N3-C2-H18=116.8989 N3-C4-H19=116.6096 C5-C4-H19=121.9998 C4-C5-H20=118.5854 C6-C7-H21=105.1476 Si8-C7-H21=103.2198 Si12-C7-H21= 87.0913 Si8-C9-H22=108.7101 Si8-C9-H23=115.1704 H22-C9-H23=106.8375 Si8-C9-H24=111.1208 H22-C9-H24=106.8991 H23-C9-H24=107.7163 Si8-C10-H25=108.7995 Si8-C10-H26=111.8138 H25-C10-H26=106.8708 Si8-C10-H27=113.9469 H25-C10-H27=107.166 H26-C10-H27=107.9132 Si8-C11-H28=109.7975 Si8-C11-H29=111.866 H28-C11-H29=107.0784 Si8-C11-H30=113.5505 H28-C11-H30=106.9812 H29-C11-H30=107.2459 Si12-C13-H31=108.2144 Si12-C13-H32=113.3514 H31-C13-H32=107.0637 Si12-C13-H33=112.6188 H31-C13-H33=107.1412 H32-C13-H33=108.1303 Si12-C14-H34=108.4626 Si12-C14-H35=112.8393 H34-C14-H35=106.7084 Si12-C14-H36=113.2943 H34-C14-H36=106.561 H35-C14-H36=108.5826 Si12-C15-H37=110.2106 Si12-C15-H38=112.327 H37-C15-H38=107.1203 Si12-C15-H39=111.8636 H37-C15-H39=107.2407 H38-C15-H39=107.8289 N3-C16-H40=109.05 N3-C16-H41=108.8204 H40-C16-H41=109.6103 N3-C16-H42=109.0544 H40-C16-H42=110.5968 H41-C16-H42=109.678 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.502264 -1.111988 0.508424 2 6 0 2.865607 -1.140532 0.576531 3 7 0 3.616927 -0.185816 0.007112 4 6 0 3.015823 0.821444 -0.657292 5 6 0 1.660927 0.899113 -0.751304 6 6 0 0.834933 -0.063574 -0.138334 7 6 0 -0.663054 -0.010388 -0.308767 8 14 0 -1.660045 -1.651189 -0.109066 9 6 0 -0.762577 -3.050320 -1.009838 10 6 0 -3.314615 -1.446973 -0.980907 11 6 0 -1.912510 -2.093732 1.705073 12 14 0 -1.283602 1.793164 0.133912 13 6 0 -3.156469 1.876269 0.246386 14 6 0 -0.736705 3.005896 -1.205808 15 6 0 -0.523430 2.289278 1.782836 16 6 0 5.109159 -0.226981 0.087386 17 1 0 0.958417 -1.896324 0.981552 18 1 0 3.384220 -1.929426 1.077421 19 1 0 3.657962 1.545379 -1.112716 20 1 0 1.233198 1.699282 -1.312625 21 1 0 -0.822663 0.253679 -1.362018 22 1 0 -1.440167 -3.897263 -1.102336 23 1 0 0.132795 -3.416361 -0.517925 24 1 0 -0.487477 -2.753324 -2.020367 25 1 0 -3.775375 -2.426828 -1.092981 26 1 0 -3.196252 -1.037109 -1.982411 27 1 0 -4.019184 -0.821643 -0.446103 28 1 0 -2.499003 -3.007142 1.783507 29 1 0 -2.456311 -1.318168 2.239269 30 1 0 -0.983099 -2.265596 2.244043 31 1 0 -3.438182 2.901551 0.481207 32 1 0 -3.568948 1.245740 1.027666 33 1 0 -3.643192 1.616841 -0.689625 34 1 0 -1.327209 3.915246 -1.109513 35 1 0 -0.905995 2.627964 -2.212421 36 1 0 0.304651 3.302182 -1.117877 37 1 0 -0.892144 3.266450 2.087904 38 1 0 0.561174 2.357164 1.734130 39 1 0 -0.777950 1.587449 2.573638 40 1 0 5.515322 -0.245903 -0.912346 41 1 0 5.404476 -1.119228 0.614714 42 1 0 5.457392 0.643373 0.622278 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5325100 0.3113866 0.2310887 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1417.6093251352 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65557345 A.U. after 16 cycles Convg = 0.6157D-08 -V/T = 2.0050 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000995038 0.011409028 -0.000822779 2 6 0.000257968 -0.000117123 -0.000486302 3 7 -0.000325300 0.000045761 0.000768101 4 6 -0.000131384 -0.000019778 -0.001059296 5 6 0.000108207 -0.000810125 0.003847422 6 6 -0.001103131 -0.016433641 -0.002203340 7 6 0.019673805 -0.003489452 0.002076863 8 14 0.001556371 0.005670145 -0.002447640 9 6 0.000828034 0.000218508 0.000666425 10 6 0.000054492 -0.000480533 0.000378315 11 6 -0.000094357 -0.000539381 0.000356604 12 14 -0.016597433 0.019096570 -0.005626477 13 6 0.001144969 -0.001692160 0.000334648 14 6 0.000903728 -0.000230993 -0.000678056 15 6 0.002716739 0.001016082 0.000010869 16 6 0.000006458 0.000043535 -0.000166612 17 1 -0.000084276 0.000155453 0.000002465 18 1 -0.000017243 0.000055372 -0.000056089 19 1 0.000018890 -0.000075485 0.000026157 20 1 -0.003890802 -0.001961219 0.004016358 21 1 -0.006189856 -0.014522277 0.004991094 22 1 0.000067990 0.000303264 -0.000166031 23 1 0.000020865 0.000015226 -0.000017969 24 1 -0.000080431 -0.000101587 0.000051053 25 1 0.000133697 0.000067561 -0.000146119 26 1 -0.000018164 -0.000161988 -0.000201018 27 1 0.000081554 0.001160751 -0.000049165 28 1 -0.000206114 0.000031014 0.000023094 29 1 0.000835693 0.000054434 -0.000100456 30 1 0.000046851 0.000024337 -0.000055888 31 1 0.000053251 -0.000023394 -0.000186205 32 1 -0.001062597 -0.000283152 0.000745015 33 1 -0.000000664 0.000165121 -0.000457491 34 1 -0.000635591 -0.000034790 -0.000259259 35 1 0.000634685 -0.000166104 0.000280311 36 1 0.002767056 0.001664548 -0.003227944 37 1 -0.000003452 0.000556644 0.000343446 38 1 -0.000273512 0.000365717 -0.000119437 39 1 -0.000183096 -0.000979182 -0.000468066 40 1 0.000000452 -0.000004195 0.000026724 41 1 -0.000003252 0.000002836 0.000020035 42 1 -0.000016060 0.000004654 0.000036640 ------------------------------------------------------------------- Cartesian Forces: Max 0.019673805 RMS 0.003878047 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.006973( 1) 3 N 2 0.000324( 2) 1 0.027242( 42) 4 C 3 -0.006699( 3) 2 0.005296( 43) 1 -0.016403( 82) 0 5 C 4 -0.008020( 4) 3 -0.004990( 44) 2 -0.006010( 83) 0 6 C 1 0.007335( 5) 2 0.037521( 45) 3 -0.016924( 84) 0 7 C 6 0.003869( 6) 1 -0.027902( 46) 2 -0.006511( 85) 0 8 Si 7 -0.003904( 7) 6 0.014262( 47) 1 0.015000( 86) 0 9 C 8 -0.000401( 8) 7 -0.002731( 48) 6 0.000232( 87) 0 10 C 8 -0.000089( 9) 7 -0.001819( 49) 6 -0.003243( 88) 0 11 C 8 -0.000732( 10) 7 -0.001767( 50) 6 0.000788( 89) 0 12 Si 7 0.009617( 11) 6 0.044746( 51) 1 -0.082327( 90) 0 13 C 12 -0.000632( 12) 7 -0.005372( 52) 6 -0.002442( 91) 0 14 C 12 0.002155( 13) 7 0.019811( 53) 6 0.011599( 92) 0 15 C 12 0.000231( 14) 7 0.005771( 54) 6 0.000951( 93) 0 16 C 3 -0.000083( 15) 2 -0.000070( 55) 1 -0.000089( 94) 0 17 H 1 0.000073( 16) 2 -0.000085( 56) 3 0.000275( 95) 0 18 H 2 -0.000015( 17) 1 -0.000114( 57) 6 -0.000096( 96) 0 19 H 4 0.000032( 18) 3 -0.000022( 58) 2 0.000135( 97) 0 20 H 5 -0.005193( 19) 4 -0.003888( 59) 3 0.003727( 98) 0 21 H 7 0.004541( 20) 6 -0.012423( 60) 1 0.029533( 99) 0 22 H 9 -0.000083( 21) 8 -0.000696( 61) 7 -0.000100( 100) 0 23 H 9 -0.000023( 22) 8 -0.000042( 62) 7 -0.000014( 101) 0 24 H 9 0.000017( 23) 8 0.000283( 63) 7 -0.000023( 102) 0 25 H 10 -0.000075( 24) 8 0.000381( 64) 7 0.000123( 103) 0 26 H 10 0.000069( 25) 8 0.000444( 65) 7 0.000239( 104) 0 27 H 10 0.000912( 26) 8 -0.001475( 66) 7 0.000139( 105) 0 28 H 11 0.000136( 27) 8 0.000264( 67) 7 0.000183( 106) 0 29 H 11 0.000363( 28) 8 -0.001519( 68) 7 -0.000349( 107) 0 30 H 11 -0.000058( 29) 8 0.000025( 69) 7 0.000091( 108) 0 31 H 13 0.000069( 30) 12 0.000344( 70) 7 0.000142( 109) 0 32 H 13 0.000610( 31) 12 -0.002170( 71) 7 -0.000985( 110) 0 33 H 13 0.000083( 32) 12 0.000979( 72) 7 -0.000091( 111) 0 34 H 14 -0.000280( 33) 12 -0.001208( 73) 7 -0.000433( 112) 0 35 H 14 0.000225( 34) 12 0.001377( 74) 7 -0.000195( 113) 0 36 H 14 -0.002141( 35) 12 0.004920( 75) 7 -0.006115( 114) 0 37 H 15 0.000283( 36) 12 0.001180( 76) 7 -0.000261( 115) 0 38 H 15 -0.000165( 37) 12 0.000863( 77) 7 -0.000265( 116) 0 39 H 15 -0.000017( 38) 12 -0.002239( 78) 7 0.000298( 117) 0 40 H 16 0.000012( 39) 3 0.000049( 79) 2 -0.000003( 118) 0 41 H 16 0.000009( 40) 3 0.000037( 80) 2 -0.000006( 119) 0 42 H 16 0.000009( 41) 3 0.000073( 81) 2 0.000031( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.082326559 RMS 0.011172743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 130 on scan point 5 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00038 0.00229 0.00331 0.00378 0.00455 Eigenvalues --- 0.00479 0.00574 0.01130 0.02904 0.03616 Eigenvalues --- 0.04124 0.06657 0.07602 0.07735 0.07813 Eigenvalues --- 0.07855 0.07898 0.07963 0.08060 0.08149 Eigenvalues --- 0.08169 0.08380 0.08637 0.08731 0.09098 Eigenvalues --- 0.09788 0.10370 0.12069 0.12170 0.15590 Eigenvalues --- 0.16751 0.17244 0.17777 0.18292 0.18323 Eigenvalues --- 0.18606 0.19020 0.19509 0.19728 0.20057 Eigenvalues --- 0.20351 0.20468 0.20591 0.21760 0.22053 Eigenvalues --- 0.22986 0.23092 0.24247 0.25715 0.28196 Eigenvalues --- 0.29634 0.29911 0.30166 0.30270 0.30964 Eigenvalues --- 0.31092 0.31340 0.31661 0.31883 0.32275 Eigenvalues --- 0.32446 0.32589 0.32761 0.33183 0.33451 Eigenvalues --- 0.33666 0.33738 0.34127 0.34373 0.34808 Eigenvalues --- 0.35086 0.35146 0.35244 0.36398 0.37289 Eigenvalues --- 0.37638 0.38257 0.38300 0.38346 0.38397 Eigenvalues --- 0.38409 0.38466 0.38507 0.38514 0.38557 Eigenvalues --- 0.38595 0.38748 0.38825 0.39024 0.39158 Eigenvalues --- 0.39291 0.39348 0.39488 0.39701 0.40179 Eigenvalues --- 0.40630 0.40865 0.41136 0.41244 0.41317 Eigenvalues --- 0.41620 0.43249 0.43700 0.44571 0.46467 Eigenvalues --- 0.47302 0.48097 0.49090 0.51785 0.53286 Eigenvalues --- 0.56281 0.57739 0.61360 0.63749 0.70771 Eigenvalues --- 0.79782 2.03657 3.43214 24.157681000.00000 RFO step: Lambda=-1.47476946D-02. Linear search not attempted -- first point. Maximum step size ( 0.200) exceeded in Quadratic search. -- Step size scaled by 0.588 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.58012 0.00697 0.00000 -0.00047 -0.00047 2.57965 r2 2.53548 0.00032 0.00000 -0.00062 -0.00062 2.53485 r3 2.54751 -0.00670 0.00000 -0.00157 -0.00157 2.54594 r4 2.57073 -0.00802 0.00000 0.00052 0.00052 2.57125 r5 2.64751 0.00734 0.00000 0.00232 0.00232 2.64983 r6 2.85082 0.00387 0.00000 0.00729 0.00729 2.85811 r7 3.64776 -0.00390 0.00000 0.00152 0.00152 3.64928 r8 3.57273 -0.00040 0.00000 0.00195 0.00195 3.57468 r9 3.55520 -0.00009 0.00000 0.00084 0.00084 3.55605 r10 3.56086 -0.00073 0.00000 -0.00041 -0.00041 3.56045 r11 3.70012 0.00962 0.00000 0.00766 0.00766 3.70779 r12 3.54906 -0.00063 0.00000 0.00067 0.00067 3.54972 r13 3.56786 0.00215 0.00000 0.00487 0.00487 3.57274 r14 3.55698 0.00023 0.00000 -0.00014 -0.00014 3.55683 r15 2.82506 -0.00008 0.00000 -0.00013 -0.00013 2.82493 r16 2.01307 0.00007 0.00000 -0.00056 -0.00056 2.01251 r17 2.01963 -0.00002 0.00000 -0.00002 -0.00002 2.01961 r18 2.02107 0.00003 0.00000 0.00004 0.00004 2.02110 r19 2.01617 -0.00519 0.00000 -0.00384 -0.00384 2.01233 r20 2.07401 0.00454 0.00000 0.00450 0.00450 2.07851 r21 2.05711 -0.00008 0.00000 0.00002 0.00002 2.05713 r22 2.05073 -0.00002 0.00000 -0.00059 -0.00059 2.05014 r23 2.05716 0.00002 0.00000 0.00015 0.00015 2.05731 r24 2.05709 -0.00007 0.00000 -0.00010 -0.00010 2.05699 r25 2.05712 0.00007 0.00000 0.00017 0.00017 2.05729 r26 2.04708 0.00091 0.00000 -0.00077 -0.00077 2.04631 r27 2.05663 0.00014 0.00000 -0.00001 -0.00001 2.05662 r28 2.05501 0.00036 0.00000 -0.00001 -0.00001 2.05500 r29 2.05610 -0.00006 0.00000 -0.00001 -0.00001 2.05609 r30 2.05772 0.00007 0.00000 0.00016 0.00016 2.05788 r31 2.05112 0.00061 0.00000 -0.00011 -0.00011 2.05101 r32 2.05305 0.00008 0.00000 -0.00070 -0.00070 2.05235 r33 2.05701 -0.00028 0.00000 0.00012 0.00012 2.05713 r34 2.05690 0.00022 0.00000 -0.00005 -0.00005 2.05685 r35 2.05272 -0.00214 0.00000 -0.00044 -0.00044 2.05228 r36 2.05614 0.00028 0.00000 -0.00012 -0.00012 2.05602 r37 2.05568 -0.00016 0.00000 -0.00021 -0.00021 2.05547 r38 2.05513 -0.00002 0.00000 0.00029 0.00029 2.05542 r39 2.03950 0.00001 0.00000 -0.00001 -0.00001 2.03948 r40 2.03652 0.00001 0.00000 -0.00001 -0.00001 2.03651 r41 2.03959 0.00001 0.00000 0.00001 0.00001 2.03960 a1 2.12128 0.02724 0.00000 -0.00077 -0.00077 2.12051 a2 2.08420 0.00530 0.00000 -0.00220 -0.00220 2.08199 a3 2.11861 -0.00499 0.00000 0.00171 0.00171 2.12031 a4 2.11099 0.03752 0.00000 0.00454 0.00454 2.11553 a5 2.15498 -0.02790 0.00000 -0.01122 -0.01122 2.14375 a6 2.06145 0.01426 0.00000 0.00093 0.00093 2.06239 a7 1.91196 -0.00273 0.00000 0.00427 0.00427 1.91623 a8 1.89023 -0.00182 0.00000 0.00549 0.00549 1.89572 a9 1.94812 -0.00177 0.00000 -0.00359 -0.00359 1.94452 a10 1.89825 0.04475 0.00000 0.03611 0.03611 1.93436 a11 1.95018 -0.00537 0.00000 0.00291 0.00291 1.95309 a12 1.91710 0.01981 0.00000 0.01286 0.01286 1.92996 a13 1.88898 0.00577 0.00000 -0.00153 -0.00153 1.88745 a14 2.11363 -0.00007 0.00000 0.00095 0.00095 2.11458 a15 2.06262 -0.00008 0.00000 -0.00315 -0.00315 2.05947 a16 2.12158 -0.00011 0.00000 -0.00002 -0.00002 2.12156 a17 2.03522 -0.00002 0.00000 0.00027 0.00027 2.03549 a18 2.06971 -0.00389 0.00000 -0.00618 -0.00618 2.06353 a19 1.83517 -0.01242 0.00000 -0.01584 -0.01584 1.81933 a20 1.89735 -0.00070 0.00000 -0.00328 -0.00328 1.89407 a21 2.01010 -0.00004 0.00000 0.00528 0.00528 2.01539 a22 1.93942 0.00028 0.00000 -0.00026 -0.00026 1.93916 a23 1.89891 0.00038 0.00000 -0.00187 -0.00187 1.89704 a24 1.95152 0.00044 0.00000 0.00095 0.00095 1.95247 a25 1.98875 -0.00148 0.00000 0.00112 0.00112 1.98987 a26 1.91633 0.00026 0.00000 0.00108 0.00108 1.91741 a27 1.95243 -0.00152 0.00000 -0.00138 -0.00138 1.95105 a28 1.98183 0.00003 0.00000 -0.00014 -0.00014 1.98169 a29 1.88870 0.00034 0.00000 -0.00405 -0.00405 1.88465 a30 1.97836 -0.00217 0.00000 0.00296 0.00296 1.98132 a31 1.96557 0.00098 0.00000 0.00052 0.00052 1.96609 a32 1.89303 -0.00121 0.00000 -0.00382 -0.00382 1.88921 a33 1.96942 0.00138 0.00000 -0.00189 -0.00189 1.96753 a34 1.97736 0.00492 0.00000 0.01241 0.01241 1.98977 a35 1.92354 0.00118 0.00000 0.00099 0.00099 1.92453 a36 1.96048 0.00086 0.00000 0.00460 0.00460 1.96508 a37 1.95239 -0.00224 0.00000 -0.00630 -0.00630 1.94608 a38 1.90328 0.00005 0.00000 -0.00003 -0.00003 1.90326 a39 1.89927 0.00004 0.00000 -0.00015 -0.00015 1.89913 a40 1.90336 0.00007 0.00000 -0.00006 -0.00006 1.90330 d1 -0.00885 -0.01640 0.00000 0.00081 0.00081 -0.00804 d2 0.01234 -0.00601 0.00000 -0.00079 -0.00079 0.01156 d3 -0.02367 -0.01692 0.00000 -0.00270 -0.00270 -0.02637 d4 3.08509 -0.00651 0.00000 -0.00229 -0.00229 3.08280 d6 5.52110 0.00023 0.00000 -0.02063 -0.02063 5.50048 d7 3.50907 -0.00324 0.00000 -0.01536 -0.01536 3.49371 d8 1.37737 0.00079 0.00000 -0.01955 -0.01955 1.35782 d10 3.31795 -0.00244 0.00000 0.05636 0.05636 3.37431 d11 1.23441 0.01160 0.00000 0.07270 0.07270 1.30711 d12 5.42989 0.00095 0.00000 0.05313 0.05313 5.48302 d13 3.14191 -0.00009 0.00000 -0.00026 -0.00026 3.14164 d14 3.14396 0.00028 0.00000 0.00434 0.00434 3.14830 d15 3.12875 -0.00010 0.00000 -0.00053 -0.00053 3.12821 d16 3.16540 0.00014 0.00000 -0.00298 -0.00298 3.16242 d17 3.17318 0.00373 0.00000 0.00014 0.00014 3.17332 d18 3.96343 0.02953 0.00000 0.11942 0.11942 4.08286 d19 3.38285 -0.00010 0.00000 0.00693 0.00693 3.38978 d20 1.29185 -0.00001 0.00000 0.00727 0.00727 1.29912 d21 5.43146 -0.00002 0.00000 0.00411 0.00411 5.43557 d22 2.89647 0.00012 0.00000 -0.00582 -0.00582 2.89065 d23 0.84038 0.00024 0.00000 -0.00435 -0.00435 0.83603 d24 4.98203 0.00014 0.00000 -0.00643 -0.00643 4.97559 d25 3.11558 0.00018 0.00000 0.00228 0.00228 3.11787 d26 1.04324 -0.00035 0.00000 0.00206 0.00206 1.04530 d27 5.20480 0.00009 0.00000 0.00349 0.00349 5.20829 d28 3.15410 0.00014 0.00000 -0.01108 -0.01108 3.14302 d29 1.08431 -0.00099 0.00000 -0.01034 -0.01034 1.07397 d30 5.21785 -0.00009 0.00000 -0.01430 -0.01430 5.20355 d31 2.84756 -0.00043 0.00000 -0.03075 -0.03075 2.81681 d32 0.78804 -0.00020 0.00000 -0.02587 -0.02587 0.76216 d33 4.90869 -0.00611 0.00000 -0.03254 -0.03254 4.87615 d34 3.19730 -0.00026 0.00000 -0.00130 -0.00130 3.19600 d35 1.11407 -0.00026 0.00000 -0.00604 -0.00604 1.10802 d36 5.27793 0.00030 0.00000 -0.00352 -0.00352 5.27441 d37 2.12043 0.00000 0.00000 0.00140 0.00140 2.12183 d38 6.31750 -0.00001 0.00000 0.00142 0.00142 6.31892 d39 4.22991 0.00003 0.00000 0.00146 0.00146 4.23137 d5 5.96023 0.01500 0.00000 0.08839 0.08839 6.04862 d9 2.35619 -0.08233 0.00000 0.00000 0.00000 2.35619 Item Value Threshold Converged? Maximum Force 0.044746 0.002500 NO RMS Force 0.008302 0.001667 NO Maximum Displacement 0.119424 0.010000 NO RMS Displacement 0.018334 0.006667 NO Predicted change in Energy=-6.417800D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.365093( 1) 3 3 N 2 1.341387( 2) 1 121.496( 42) 4 4 C 3 1.347252( 3) 2 119.289( 43) 1 -0.461( 82) 0 5 5 C 4 1.360649( 4) 3 121.485( 44) 2 0.662( 83) 0 6 6 C 1 1.402227( 5) 2 121.211( 45) 3 -1.511( 84) 0 7 7 C 6 1.512447( 6) 1 122.828( 46) 2 176.632( 85) 0 8 8 Si 7 1.931117( 7) 6 118.166( 47) 1 346.560( 86) 0 9 9 C 8 1.891641( 8) 7 109.792( 48) 6 315.154( 87) 0 10 10 C 8 1.881779( 9) 7 108.616( 49) 6 200.175( 88) 0 11 11 C 8 1.884111( 10) 7 111.413( 50) 6 77.797( 89) 0 12 12 Si 7 1.962076( 11) 6 110.830( 51) 1 135.000( 90) 0 13 13 C 12 1.878433( 12) 7 111.904( 52) 6 193.334( 91) 0 14 14 C 12 1.890611( 13) 7 110.578( 53) 6 74.892( 92) 0 15 15 C 12 1.882194( 14) 7 108.143( 54) 6 314.154( 93) 0 16 16 C 3 1.494888( 15) 2 121.157( 55) 1 180.003( 94) 0 17 17 H 1 1.064974( 16) 2 117.999( 56) 3 180.384( 95) 0 18 18 H 2 1.068729( 17) 1 121.557( 57) 6 179.233( 96) 0 19 19 H 4 1.069522( 18) 3 116.625( 58) 2 181.193( 97) 0 20 20 H 5 1.064879( 19) 4 118.231( 59) 3 181.818( 98) 0 21 21 H 7 1.099899( 20) 6 104.240( 60) 1 233.930( 99) 0 22 22 H 9 1.088584( 21) 8 108.522( 61) 7 194.220(100) 0 23 23 H 9 1.084888( 22) 8 115.473( 62) 7 74.434(101) 0 24 24 H 9 1.088682( 23) 8 111.106( 63) 7 311.435(102) 0 25 25 H 10 1.088515( 24) 8 108.692( 64) 7 165.622(103) 0 26 26 H 10 1.088670( 25) 8 111.868( 65) 7 47.901(104) 0 27 27 H 10 1.082862( 26) 8 114.011( 66) 7 285.080(105) 0 28 28 H 11 1.088318( 27) 8 109.859( 67) 7 178.641(106) 0 29 29 H 11 1.087460( 28) 8 111.787( 68) 7 59.891(107) 0 30 30 H 11 1.088036( 29) 8 113.543( 69) 7 298.413(108) 0 31 31 H 13 1.088985( 30) 12 107.983( 70) 7 180.082(109) 0 32 32 H 13 1.085346( 31) 12 113.521( 71) 7 61.534(110) 0 33 33 H 13 1.086055( 32) 12 112.649( 72) 7 298.141(111) 0 34 34 H 14 1.088589( 33) 12 108.244( 73) 7 161.391(112) 0 35 35 H 14 1.088438( 34) 12 112.731( 74) 7 43.669(113) 0 36 36 H 14 1.086020( 35) 12 114.005( 75) 7 279.383(114) 0 37 37 H 15 1.087999( 36) 12 110.267( 76) 7 183.117(115) 0 38 38 H 15 1.087708( 37) 12 112.591( 77) 7 63.485(116) 0 39 39 H 15 1.087680( 38) 12 111.502( 78) 7 302.201(117) 0 40 40 H 16 1.079248( 39) 3 109.049( 79) 2 121.572(118) 0 41 41 H 16 1.077676( 40) 3 108.812( 80) 2 362.047(119) 0 42 42 H 16 1.079308( 41) 3 109.051( 81) 2 242.440(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.365093 3 7 0 1.143764 0.000000 2.065895 4 6 0 2.319627 -0.009448 1.408367 5 6 0 2.373613 -0.005589 0.048795 6 6 0 1.198860 0.031622 -0.726620 7 6 0 1.244629 -0.041872 -2.236587 8 14 0 -0.357715 -0.577061 -3.172150 9 6 0 -1.132734 -2.072606 -2.311338 10 6 0 0.121578 -1.175581 -4.890622 11 6 0 -1.598209 0.837215 -3.276431 12 14 0 2.486171 1.292656 -2.962778 13 6 0 2.276456 1.509110 -4.816876 14 6 0 4.277174 0.753492 -2.687064 15 6 0 2.159600 2.930501 -2.094750 16 6 0 1.134897 -0.000066 3.560757 17 1 0 -0.940305 0.006307 -0.499957 18 1 0 -0.910613 -0.011830 1.924402 19 1 0 3.204435 -0.028962 2.008877 20 1 0 3.330256 -0.043261 -0.417449 21 1 0 1.928114 -0.877751 -2.446184 22 1 0 -1.872039 -2.511282 -2.979177 23 1 0 -1.641413 -1.861214 -1.376704 24 1 0 -0.387718 -2.841984 -2.115793 25 1 0 -0.723032 -1.709675 -5.322179 26 1 0 0.954340 -1.876062 -4.858426 27 1 0 0.381444 -0.380009 -5.577735 28 1 0 -2.479574 0.516001 -3.828205 29 1 0 -1.187652 1.696292 -3.801787 30 1 0 -1.941030 1.187124 -2.304907 31 1 0 2.992832 2.258113 -5.151076 32 1 0 1.290495 1.861156 -5.103092 33 1 0 2.485026 0.598333 -5.370499 34 1 0 4.911543 1.316995 -3.369022 35 1 0 4.438343 -0.299698 -2.909578 36 1 0 4.650566 0.955723 -1.687505 37 1 0 2.793629 3.710596 -2.510924 38 1 0 2.364262 2.885808 -1.027406 39 1 0 1.127798 3.250300 -2.221873 40 1 0 1.666941 -0.869220 3.916113 41 1 0 0.113397 -0.036553 3.902212 42 1 0 1.604801 0.904356 3.915884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365093 0.000000 3 N 2.361381 1.341387 0.000000 4 C 2.713716 2.320050 1.347252 0.000000 5 C 2.374122 2.714169 2.362468 1.360649 0.000000 6 C 1.402227 2.411126 2.793238 2.411634 1.408084 7 C 2.559917 3.810900 4.303868 3.800311 2.549293 8 Si 3.243994 4.587759 5.479467 5.335868 4.261599 9 C 3.304704 4.369775 5.351478 5.478287 4.705025 10 C 5.031397 6.366376 7.128814 6.772632 5.553232 11 C 3.740348 4.979854 6.062986 6.165518 5.248126 12 Si 4.077997 5.155819 5.362888 4.564003 3.281414 13 C 5.537324 6.758432 7.136732 6.407927 5.096911 14 C 5.107081 5.939861 5.742528 4.602893 3.418284 15 C 4.199963 5.022174 5.189483 4.576106 3.641595 16 C 3.737242 2.471625 1.494888 2.456920 3.724020 17 H 1.064974 2.088690 3.305598 3.777447 3.359066 18 H 2.129009 1.068729 2.059277 3.271200 3.782074 19 H 3.782172 3.268593 2.061663 1.069522 2.129021 20 H 3.356596 3.777556 3.309021 2.087132 1.064879 21 H 3.236029 4.360493 4.663101 3.970490 2.680308 22 H 4.322796 5.355721 6.391741 6.563519 5.785557 23 H 2.837899 3.698081 4.803417 5.184158 4.647131 24 H 3.564236 4.510406 5.282880 5.269979 4.511710 25 H 5.636609 6.940128 7.809709 7.579499 6.429657 26 H 5.294778 6.569822 7.176469 6.679891 5.440020 27 H 5.603663 6.963675 7.690944 7.259441 5.980532 28 H 4.590174 5.777966 6.937957 7.122508 6.233507 29 H 4.329147 5.566379 6.537783 6.508169 5.514163 30 H 3.238743 4.318074 5.479884 5.776971 5.057532 31 H 6.371005 7.517751 7.784780 6.972900 5.704948 32 H 5.583084 6.853225 7.408091 6.852545 5.585680 33 H 5.947740 7.204273 7.580036 6.808067 5.453978 34 H 6.099839 6.947631 6.743067 5.594723 4.457778 35 H 5.315482 6.169402 5.974898 4.818490 3.619610 36 H 5.038735 5.644424 5.224852 3.993652 3.020492 37 H 5.279927 6.049496 6.118648 5.424413 4.531954 38 H 3.869520 4.431893 4.402955 3.783846 3.085202 39 H 4.095497 4.970182 5.380489 5.022456 4.160385 40 H 4.343981 3.168901 2.110110 2.730201 4.025096 41 H 3.904030 2.539915 2.105956 3.329782 4.467478 42 H 4.327516 3.146392 2.110184 2.762908 4.046413 6 7 8 9 10 6 C 0.000000 7 C 1.512447 0.000000 8 Si 2.962100 1.931117 0.000000 9 C 3.517874 3.127511 1.891641 0.000000 10 C 4.467302 3.096843 1.881779 3.005105 0.000000 11 C 3.869640 3.152110 1.884111 3.100827 3.100746 12 Si 2.871894 1.962076 3.409892 4.984560 3.924293 13 C 4.480444 3.182468 3.741135 5.543373 3.443328 14 C 3.720276 3.167312 4.846429 6.115154 5.083893 15 C 3.346387 3.113244 4.449793 5.993118 5.369390 16 C 4.287971 5.798533 6.920466 6.627147 8.592698 17 H 2.151289 2.791441 2.796488 2.764057 4.669304 18 H 3.388168 4.686129 5.157522 4.715680 6.990300 19 H 3.392484 4.676000 6.311289 6.453818 7.643417 20 H 2.155004 2.767509 4.634054 5.255791 5.620235 21 H 2.077419 1.099899 2.417118 3.288564 3.054104 22 H 4.579387 4.045126 2.464067 1.088584 3.067935 23 H 3.474563 3.518329 2.553538 1.084888 3.990720 24 H 3.564357 3.243420 2.499333 1.088682 3.276576 25 H 5.276831 4.021708 2.457417 3.060186 1.088515 26 H 4.557506 3.212874 2.500483 3.298812 1.088670 27 H 4.936691 3.467375 2.524287 3.978312 1.082862 28 H 4.835838 4.088295 2.475374 3.288731 3.279661 29 H 4.233582 3.374471 2.500674 4.053276 3.338757 30 H 3.699335 3.415190 2.524152 3.358456 4.064806 31 H 5.267961 4.103704 4.814616 6.621143 4.483547 32 H 4.744375 3.440998 3.519948 5.398186 3.260871 33 H 4.851906 3.430721 3.780934 5.438802 2.993817 34 H 4.734816 4.071263 5.602793 7.010091 5.609988 35 H 3.920373 3.274019 4.811242 5.876903 4.829717 36 H 3.700208 3.591253 5.443940 6.557935 5.942571 37 H 4.388836 4.068867 5.362107 6.992967 6.056199 38 H 3.097582 3.359614 4.899036 6.201882 6.037297 39 H 3.549749 3.294277 4.214080 5.783714 5.265276 40 H 4.752429 6.222425 7.377538 6.933070 8.946540 41 H 4.754888 6.242161 7.110605 6.656318 8.866306 42 H 4.741234 6.235221 7.502420 7.425275 9.169550 11 12 13 14 15 11 C 0.000000 12 Si 4.121646 0.000000 13 C 4.223440 1.878433 0.000000 14 C 5.905463 1.890611 3.018266 0.000000 15 C 4.460869 1.882194 3.073105 3.094240 0.000000 16 C 7.410672 6.786278 8.588684 7.033990 6.451589 17 H 2.971878 4.411453 5.589433 5.706471 4.550131 18 H 5.314352 6.092975 7.610223 6.983156 5.851249 19 H 7.193757 5.194221 7.058166 4.880048 5.166223 20 H 5.765309 2.995973 4.782814 2.585077 3.609299 21 H 4.008164 2.299775 3.382104 2.870027 3.831432 22 H 3.372799 5.784825 6.062235 6.968278 6.830031 23 H 3.300356 5.431342 6.208346 6.601772 6.158232 24 H 4.043373 5.106062 5.772841 5.917349 6.309584 25 H 3.381962 4.987961 4.428638 6.165475 6.344848 26 H 4.047232 3.997595 3.634433 4.761364 5.673941 27 H 3.270575 3.750424 2.781860 4.981717 5.123719 28 H 1.088318 5.100077 4.958181 6.856548 5.509684 29 H 1.087460 3.789965 3.614622 5.656483 3.954914 30 H 1.088036 4.477057 4.919436 6.245009 4.460796 31 H 5.158576 2.444885 1.088985 3.159869 3.238442 32 H 3.567878 2.516700 1.085346 3.998045 3.308922 33 H 4.595106 2.505835 1.086055 3.230586 4.034283 34 H 6.528065 2.459280 3.012785 1.088589 3.435165 35 H 6.153626 2.519801 3.403429 1.088438 4.036186 36 H 6.448715 2.534651 3.966813 1.086020 3.204764 37 H 5.303826 2.478938 3.229771 3.313064 1.087999 38 H 4.995601 2.509713 4.032752 3.310660 1.087708 39 H 3.790276 2.495293 3.329444 4.045865 1.087680 40 H 8.081201 7.256995 9.071552 7.283437 7.128188 41 H 7.431419 7.384100 9.115393 7.834524 6.996707 42 H 7.873575 6.945760 8.779405 7.124835 6.367165 16 17 18 19 20 16 C 0.000000 17 H 4.560252 0.000000 18 H 2.619524 2.424609 0.000000 19 H 2.586919 4.845034 4.115950 0.000000 20 H 4.543962 4.271646 4.844608 2.429628 0.000000 21 H 6.122324 3.577316 5.283011 4.711369 2.603486 22 H 7.623556 3.654164 5.587190 7.537451 6.302178 23 H 5.962406 2.178962 3.853777 6.188824 5.379834 24 H 6.528252 3.321000 4.960481 6.150573 4.953842 25 H 9.234783 5.123049 7.445187 8.484938 6.577420 26 H 8.627549 5.111677 7.277374 7.458857 5.359703 27 H 9.177368 5.261188 7.621485 8.102419 5.952935 28 H 8.241813 3.702212 5.986045 8.165566 6.760189 29 H 7.904361 3.717434 5.981946 7.485369 5.906884 30 H 6.728801 2.377735 4.515120 6.823738 5.732609 31 H 9.189523 6.494082 8.393564 7.519336 5.274221 32 H 8.862880 5.441120 7.598594 7.603671 5.453685 33 H 9.052528 5.983776 8.069588 7.440849 5.065447 34 H 8.001221 6.647824 7.980201 5.800656 3.614214 35 H 7.271022 5.901675 7.215369 5.078093 2.739402 36 H 6.388874 5.793920 6.701399 4.089516 2.086679 37 H 7.306553 5.630987 6.873863 5.880618 4.331518 38 H 5.557953 4.414736 5.275820 4.291945 3.143984 39 H 6.633532 4.214918 5.655812 5.741535 4.353655 40 H 1.079248 5.202494 3.368354 2.589878 4.714720 41 H 1.077676 4.526722 2.227317 3.624816 5.385879 42 H 1.079308 5.175298 3.336570 2.658306 4.759512 21 22 23 24 25 21 H 0.000000 22 H 4.170572 0.000000 23 H 3.853895 1.744619 0.000000 24 H 3.054578 1.748715 1.754967 0.000000 25 H 3.999003 2.729917 4.053784 3.416939 0.000000 26 H 2.786355 3.453042 4.342872 3.202524 1.748236 27 H 3.527967 4.046358 4.892298 4.317172 1.747338 28 H 4.824961 3.202248 3.516180 4.310949 3.204845 29 H 4.262787 4.341515 4.329293 4.906976 3.758733 30 H 4.387932 3.760001 3.200578 4.322297 4.356477 31 H 4.275945 7.150611 7.258854 6.830230 5.438774 32 H 3.868763 5.799210 6.028108 5.818924 4.105255 33 H 3.322739 5.862775 6.247180 5.539093 3.952325 34 H 3.816986 7.799016 7.550600 6.851996 6.687600 35 H 2.617274 6.687066 6.461537 5.512184 5.869282 36 H 3.368822 7.498861 6.900778 6.323790 7.013613 37 H 4.669715 7.790987 7.211180 7.294752 7.046233 38 H 4.045680 7.133318 6.221066 6.447137 7.006777 39 H 4.210894 6.539752 5.874557 6.278851 6.135049 40 H 6.367660 7.922485 6.320061 6.670630 9.579372 41 H 6.656045 7.577582 5.854546 6.658675 9.412138 42 H 6.614858 8.443747 6.796895 7.374709 9.878957 26 27 28 29 30 26 H 0.000000 27 H 1.756072 0.000000 28 H 4.309883 3.471184 0.000000 29 H 4.297246 3.150727 1.750099 0.000000 30 H 4.928157 4.308271 1.749535 1.751422 0.000000 31 H 4.618711 3.736451 5.893401 4.428619 5.795747 32 H 3.760273 2.464645 4.200976 2.803888 4.327460 33 H 2.954293 2.329196 5.199299 4.141852 5.416134 34 H 5.298433 5.317897 7.448560 6.126282 6.935918 35 H 4.291993 4.856329 7.026152 6.035879 6.578196 36 H 5.633457 5.928193 7.457537 6.253274 6.624491 37 H 6.332811 5.653053 6.304549 4.644820 5.369111 38 H 6.272161 5.941601 6.076447 4.661356 4.801362 39 H 5.767243 4.999800 4.803106 3.205055 3.698823 40 H 8.860816 9.592965 8.893081 8.619544 7.479779 41 H 8.991093 9.489953 8.172402 8.002942 6.651796 42 H 9.227261 9.657898 8.763781 8.245448 7.165970 31 32 33 34 35 31 H 0.000000 32 H 1.748665 0.000000 33 H 1.749538 1.758731 0.000000 34 H 2.782602 4.051555 3.226510 0.000000 35 H 3.695432 4.403378 3.267726 1.746054 0.000000 36 H 4.054705 4.876077 4.287393 1.739577 1.764818 37 H 3.019899 3.521247 4.237757 3.309262 4.352754 38 H 4.218265 4.337523 4.910151 3.799076 4.241678 39 H 3.611512 3.202751 4.334610 4.401176 4.902564 40 H 9.682567 9.430945 9.437379 8.269230 7.388848 41 H 9.773365 9.278058 9.592230 8.816186 8.073096 42 H 9.271950 9.075031 9.333025 8.010910 7.487699 36 37 38 39 40 36 H 0.000000 37 H 3.422800 0.000000 38 H 3.064008 1.750845 0.000000 39 H 4.237987 1.752261 1.757399 0.000000 40 H 6.605525 7.971885 6.246989 7.411882 0.000000 41 H 7.267424 7.896397 6.156924 7.024018 1.762676 42 H 6.377875 7.112817 5.379503 6.588099 1.774665 41 42 41 H 0.000000 42 H 1.763457 0.000000 Interatomic angles: C1-C2-N3=121.4965 C2-N3-C4=119.2894 N3-C4-C5=121.485 C2-C1-C6=121.2109 C1-C6-C7=122.8279 C6-C7-Si8=118.1662 C7-Si8-C9=109.7917 C7-Si8-C10=108.6165 C9-Si8-C10=105.5727 C7-Si8-C11=111.4131 C9-Si8-C11=110.4196 C10-Si8-C11=110.8485 C6-C7-Si12=110.8305 Si8-C7-Si12=122.2919 C7-Si12-C13=111.9038 C7-Si12-C14=110.5784 C13-Si12-C14=106.4134 C7-Si12-C15=108.1427 C13-Si12-C15=109.6067 C14-Si12-C15=110.1981 C2-N3-C16=121.1566 C4-N3-C16=119.5524 C2-C1-H17=117.9989 C6-C1-H17=120.7627 C1-C2-H18=121.5566 N3-C2-H18=116.943 N3-C4-H19=116.625 C5-C4-H19=121.8878 C4-C5-H20=118.2315 C6-C7-H21=104.2398 Si8-C7-H21=102.2793 Si12-C7-H21= 93.0472 Si8-C9-H22=108.5221 Si8-C9-H23=115.4731 H22-C9-H23=106.7749 Si8-C9-H24=111.1056 H22-C9-H24=106.8678 H23-C9-H24=107.6877 Si8-C10-H25=108.6924 Si8-C10-H26=111.8682 H25-C10-H26=106.8313 Si8-C10-H27=114.0111 H25-C10-H27=107.165 H26-C10-H27=107.9338 Si8-C11-H28=109.8593 Si8-C11-H29=111.787 H28-C11-H29=107.0961 Si8-C11-H30=113.5426 H28-C11-H30=107.0051 H29-C11-H30=107.2336 Si12-C13-H31=107.9826 Si12-C13-H32=113.5213 H31-C13-H32=107.072 Si12-C13-H33=112.6486 H31-C13-H33=107.0989 H32-C13-H33=108.1825 Si12-C14-H34=108.2438 Si12-C14-H35=112.7309 H34-C14-H35=106.6499 Si12-C14-H36=114.0054 H34-C14-H36=106.2505 H35-C14-H36=108.5076 Si12-C15-H37=110.2674 Si12-C15-H38=112.5905 H37-C15-H38=107.1674 Si12-C15-H39=111.5024 H37-C15-H39=107.295 H38-C15-H39=107.7738 N3-C16-H40=109.0485 N3-C16-H41=108.8119 H40-C16-H41=109.6144 N3-C16-H42=109.0509 H40-C16-H42=110.602 H41-C16-H42=109.6819 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.551645 -1.087338 0.434379 2 6 0 2.913502 -1.099015 0.527601 3 7 0 3.659795 -0.111303 0.011083 4 6 0 3.052823 0.911238 -0.622227 5 6 0 1.698487 0.971682 -0.738364 6 6 0 0.874430 -0.023893 -0.179384 7 6 0 -0.626020 -0.007599 -0.368810 8 14 0 -1.595929 -1.656681 -0.106104 9 6 0 -0.686690 -3.077802 -0.961678 10 6 0 -3.257582 -1.521887 -0.978934 11 6 0 -1.829044 -2.033352 1.725194 12 14 0 -1.372850 1.737971 0.126140 13 6 0 -3.243126 1.678793 0.290691 14 6 0 -0.994241 3.024712 -1.206287 15 6 0 -0.610605 2.257689 1.766729 16 6 0 5.150750 -0.131826 0.117484 17 1 0 1.013761 -1.896880 0.869688 18 1 0 3.434595 -1.900800 1.004869 19 1 0 3.689462 1.665164 -1.034736 20 1 0 1.274864 1.788154 -1.274912 21 1 0 -0.760877 0.174180 -1.445168 22 1 0 -1.359249 -3.931581 -1.022858 23 1 0 0.213107 -3.423082 -0.463553 24 1 0 -0.418494 -2.813108 -1.983067 25 1 0 -3.693503 -2.516416 -1.054753 26 1 0 -3.152528 -1.145451 -1.995035 27 1 0 -3.976196 -0.896362 -0.464247 28 1 0 -2.398142 -2.953392 1.843889 29 1 0 -2.383572 -1.246850 2.231636 30 1 0 -0.893240 -2.166272 2.264105 31 1 0 -3.588278 2.674860 0.563840 32 1 0 -3.588712 0.998926 1.062913 33 1 0 -3.736645 1.413825 -0.639764 34 1 0 -1.679483 3.860668 -1.077268 35 1 0 -1.151541 2.645223 -2.214227 36 1 0 0.007198 3.440688 -1.146919 37 1 0 -1.042644 3.198307 2.101872 38 1 0 0.465109 2.404243 1.699876 39 1 0 -0.797587 1.520670 2.544474 40 1 0 5.575096 -0.102927 -0.874418 41 1 0 5.451294 -1.040294 0.613212 42 1 0 5.474566 0.721154 0.694090 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5412511 0.3069130 0.2295951 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1416.6897346419 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.66117927 A.U. after 13 cycles Convg = 0.4189D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000863728 0.012552684 -0.001166824 2 6 0.000128238 -0.000689596 -0.000021473 3 7 -0.000019466 0.000001954 0.000018807 4 6 0.000150573 -0.000069587 -0.000097151 5 6 0.000126895 0.000867273 0.000396064 6 6 -0.004833683 -0.014345432 0.000600412 7 6 0.017955037 -0.005732185 -0.000279315 8 14 0.000569989 0.003510036 -0.001465549 9 6 0.000328060 -0.000174457 0.000233797 10 6 -0.000035483 -0.000245447 0.000135993 11 6 -0.000087655 -0.000425615 0.000218570 12 14 -0.010995207 0.011398431 -0.002034091 13 6 0.000083631 -0.000401691 0.000037902 14 6 -0.000753285 -0.000827318 0.000648821 15 6 0.001526666 0.000518117 0.000065180 16 6 0.000017064 0.000046856 0.000014567 17 1 0.000343867 0.000225909 0.000465973 18 1 -0.000003218 0.000221938 -0.000007926 19 1 -0.000000181 -0.000147504 -0.000005218 20 1 0.000716278 -0.000124473 -0.000167056 21 1 -0.003824297 -0.006670507 0.002777635 22 1 0.000109264 0.000115513 -0.000128482 23 1 -0.000143793 -0.000278368 -0.000270539 24 1 -0.000049690 -0.000080398 0.000051106 25 1 0.000017974 -0.000017955 0.000042270 26 1 0.000027620 -0.000060398 -0.000108888 27 1 -0.000291989 0.000359918 0.000061473 28 1 -0.000110737 0.000078193 -0.000024051 29 1 0.000562299 0.000109517 -0.000128707 30 1 0.000133395 -0.000019713 0.000039354 31 1 -0.000080676 0.000096640 -0.000004411 32 1 -0.000706321 -0.000118341 0.000265399 33 1 0.000262008 0.000373913 -0.000061544 34 1 -0.000554076 0.000073385 -0.000160140 35 1 0.000241824 -0.000075110 0.000362208 36 1 0.000424349 -0.000086269 -0.000073192 37 1 -0.000030398 0.000275525 0.000182190 38 1 -0.000107050 0.000163563 -0.000124420 39 1 -0.000222358 -0.000403148 -0.000283352 40 1 0.000002639 0.000000825 -0.000002807 41 1 -0.000005683 0.000003495 -0.000004957 42 1 -0.000008696 -0.000000175 0.000002368 ------------------------------------------------------------------- Cartesian Forces: Max 0.017955037 RMS 0.002943064 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000125( 1) 3 N 2 0.000916( 2) 1 0.003065( 42) 4 C 3 0.000802( 3) 2 0.004021( 43) 1 0.002679( 82) 0 5 C 4 -0.000193( 4) 3 0.002501( 44) 2 0.001650( 83) 0 6 C 1 -0.001089( 5) 2 -0.000233( 45) 3 0.001692( 84) 0 7 C 6 0.000083( 6) 1 0.002091( 46) 2 -0.000546( 85) 0 8 Si 7 -0.000999( 7) 6 0.007082( 47) 1 0.008299( 86) 0 9 C 8 0.000178( 8) 7 0.000496( 48) 6 -0.001794( 87) 0 10 C 8 -0.000203( 9) 7 0.001098( 49) 6 -0.001048( 88) 0 11 C 8 -0.000527( 10) 7 -0.001707( 50) 6 0.000635( 89) 0 12 Si 7 0.001006( 11) 6 0.002700( 51) 1 -0.050150( 90) 0 13 C 12 -0.000191( 12) 7 -0.001548( 52) 6 0.001311( 91) 0 14 C 12 -0.000233( 13) 7 -0.003178( 53) 6 -0.000553( 92) 0 15 C 12 0.000206( 14) 7 0.003069( 54) 6 0.000659( 93) 0 16 C 3 0.000009( 15) 2 -0.000001( 55) 1 -0.000111( 94) 0 17 H 1 -0.000521( 16) 2 -0.000505( 56) 3 0.000406( 95) 0 18 H 2 -0.000004( 17) 1 -0.000014( 57) 6 -0.000382( 96) 0 19 H 4 0.000000( 18) 3 0.000008( 58) 2 0.000267( 97) 0 20 H 5 0.000721( 19) 4 -0.000334( 59) 3 0.000169( 98) 0 21 H 7 0.002164( 20) 6 -0.006641( 60) 1 0.014520( 99) 0 22 H 9 -0.000042( 21) 8 -0.000393( 61) 7 0.000115( 100) 0 23 H 9 -0.000220( 22) 8 0.000569( 62) 7 0.000397( 101) 0 24 H 9 0.000032( 23) 8 0.000211( 63) 7 0.000005( 102) 0 25 H 10 -0.000022( 24) 8 -0.000046( 64) 7 -0.000074( 103) 0 26 H 10 0.000057( 25) 8 0.000232( 65) 7 0.000036( 104) 0 27 H 10 0.000155( 26) 8 -0.000690( 66) 7 -0.000531( 105) 0 28 H 11 0.000079( 27) 8 0.000232( 67) 7 0.000004( 106) 0 29 H 11 0.000361( 28) 8 -0.000918( 68) 7 -0.000232( 107) 0 30 H 11 -0.000013( 29) 8 -0.000223( 69) 7 0.000166( 108) 0 31 H 13 0.000015( 30) 12 0.000043( 70) 7 -0.000241( 109) 0 32 H 13 0.000533( 31) 12 -0.000916( 71) 7 -0.000593( 110) 0 33 H 13 -0.000232( 32) 12 0.000364( 72) 7 -0.000675( 111) 0 34 H 14 -0.000185( 33) 12 -0.001108( 73) 7 -0.000231( 112) 0 35 H 14 0.000034( 34) 12 0.000647( 74) 7 -0.000586( 113) 0 36 H 14 0.000062( 35) 12 0.000877( 75) 7 -0.000148( 114) 0 37 H 15 0.000110( 36) 12 0.000638( 76) 7 -0.000080( 115) 0 38 H 15 -0.000149( 37) 12 0.000358( 77) 7 -0.000066( 116) 0 39 H 15 0.000126( 38) 12 -0.001080( 78) 7 0.000037( 117) 0 40 H 16 0.000000( 39) 3 -0.000006( 79) 2 0.000005( 118) 0 41 H 16 0.000004( 40) 3 -0.000013( 80) 2 -0.000007( 119) 0 42 H 16 -0.000003( 41) 3 0.000007( 81) 2 0.000015( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.050150487 RMS 0.005000134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 2 out of a maximum of 130 on scan point 5 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 Trust test= 8.73D-01 RLast= 2.01D-01 DXMaxT set to 2.83D-01 Eigenvalues --- 0.00038 0.00230 0.00343 0.00374 0.00476 Eigenvalues --- 0.00539 0.00549 0.01015 0.03016 0.03620 Eigenvalues --- 0.04118 0.05915 0.07594 0.07728 0.07792 Eigenvalues --- 0.07848 0.07893 0.07959 0.08063 0.08149 Eigenvalues --- 0.08169 0.08395 0.08581 0.08738 0.09087 Eigenvalues --- 0.09503 0.10347 0.12066 0.12247 0.15552 Eigenvalues --- 0.16774 0.17242 0.17777 0.18275 0.18323 Eigenvalues --- 0.18603 0.19061 0.19511 0.19719 0.20044 Eigenvalues --- 0.20351 0.20465 0.20625 0.21760 0.22042 Eigenvalues --- 0.23020 0.23236 0.24252 0.25682 0.28209 Eigenvalues --- 0.29638 0.29912 0.30160 0.30268 0.30932 Eigenvalues --- 0.31092 0.31356 0.31663 0.31881 0.32288 Eigenvalues --- 0.32443 0.32594 0.32761 0.33152 0.33466 Eigenvalues --- 0.33670 0.33738 0.34125 0.34374 0.34812 Eigenvalues --- 0.35095 0.35135 0.35217 0.36398 0.37290 Eigenvalues --- 0.37640 0.38258 0.38300 0.38347 0.38397 Eigenvalues --- 0.38409 0.38467 0.38508 0.38514 0.38557 Eigenvalues --- 0.38595 0.38749 0.38829 0.39024 0.39157 Eigenvalues --- 0.39291 0.39354 0.39485 0.39704 0.40186 Eigenvalues --- 0.40631 0.40866 0.41152 0.41246 0.41317 Eigenvalues --- 0.41620 0.43310 0.43737 0.44563 0.46578 Eigenvalues --- 0.47309 0.48273 0.49088 0.51794 0.53942 Eigenvalues --- 0.56359 0.58137 0.61443 0.64405 0.71763 Eigenvalues --- 0.79916 2.04031 3.43640 24.157861000.00000 RFO step: Lambda=-9.34975574D-03. Quartic linear search produced a step of 0.60454. Maximum step size ( 0.283) exceeded in Quadratic search. -- Step size scaled by 0.510 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57965 0.00013 -0.00028 0.00424 0.00395 2.58360 r2 2.53485 0.00092 -0.00038 -0.00224 -0.00261 2.53224 r3 2.54594 0.00080 -0.00095 0.00305 0.00210 2.54804 r4 2.57125 -0.00019 0.00032 -0.00140 -0.00108 2.57017 r5 2.64983 -0.00109 0.00140 -0.00859 -0.00718 2.64264 r6 2.85811 0.00008 0.00441 0.00988 0.01429 2.87240 r7 3.64928 -0.00100 0.00092 0.00260 0.00352 3.65280 r8 3.57468 0.00018 0.00118 0.00373 0.00491 3.57959 r9 3.55605 -0.00020 0.00051 0.00027 0.00078 3.55683 r10 3.56045 -0.00053 -0.00025 -0.00036 -0.00061 3.55985 r11 3.70779 0.00101 0.00463 -0.00755 -0.00292 3.70487 r12 3.54972 -0.00019 0.00040 0.00033 0.00073 3.55045 r13 3.57274 -0.00023 0.00295 -0.00049 0.00246 3.57519 r14 3.55683 0.00021 -0.00009 0.00295 0.00286 3.55969 r15 2.82493 0.00001 -0.00008 0.00087 0.00080 2.82572 r16 2.01251 -0.00052 -0.00034 -0.00257 -0.00291 2.00960 r17 2.01961 0.00000 -0.00001 0.00007 0.00006 2.01967 r18 2.02110 0.00000 0.00002 -0.00012 -0.00009 2.02101 r19 2.01233 0.00072 -0.00232 0.00686 0.00453 2.01686 r20 2.07851 0.00216 0.00272 -0.00465 -0.00193 2.07657 r21 2.05713 -0.00004 0.00001 0.00022 0.00023 2.05735 r22 2.05014 -0.00022 -0.00035 -0.00034 -0.00070 2.04945 r23 2.05731 0.00003 0.00009 0.00014 0.00023 2.05754 r24 2.05699 -0.00002 -0.00006 -0.00006 -0.00012 2.05687 r25 2.05729 0.00006 0.00010 -0.00009 0.00001 2.05730 r26 2.04631 0.00016 -0.00046 -0.00002 -0.00048 2.04583 r27 2.05662 0.00008 0.00000 -0.00023 -0.00024 2.05639 r28 2.05500 0.00036 -0.00001 0.00019 0.00018 2.05519 r29 2.05609 -0.00001 0.00000 -0.00014 -0.00015 2.05594 r30 2.05788 0.00001 0.00010 0.00038 0.00048 2.05836 r31 2.05101 0.00053 -0.00007 0.00015 0.00008 2.05109 r32 2.05235 -0.00023 -0.00042 -0.00101 -0.00143 2.05092 r33 2.05713 -0.00018 0.00007 -0.00074 -0.00066 2.05647 r34 2.05685 0.00003 -0.00003 -0.00020 -0.00023 2.05662 r35 2.05228 0.00006 -0.00026 0.00222 0.00196 2.05423 r36 2.05602 0.00011 -0.00007 0.00009 0.00002 2.05604 r37 2.05547 -0.00015 -0.00012 -0.00154 -0.00166 2.05381 r38 2.05542 0.00013 0.00018 0.00081 0.00099 2.05641 r39 2.03948 0.00000 -0.00001 -0.00005 -0.00006 2.03942 r40 2.03651 0.00000 0.00000 -0.00002 -0.00003 2.03649 r41 2.03960 0.00000 0.00001 -0.00007 -0.00006 2.03953 a1 2.12051 0.00306 -0.00047 0.00243 0.00196 2.12248 a2 2.08199 0.00402 -0.00133 0.00316 0.00182 2.08382 a3 2.12031 0.00250 0.00103 -0.00411 -0.00308 2.11724 a4 2.11553 -0.00023 0.00275 -0.00680 -0.00406 2.11147 a5 2.14375 0.00209 -0.00679 0.03572 0.02894 2.17269 a6 2.06239 0.00708 0.00056 0.00232 0.00288 2.06527 a7 1.91623 0.00050 0.00258 0.01051 0.01309 1.92932 a8 1.89572 0.00110 0.00332 0.00290 0.00622 1.90193 a9 1.94452 -0.00171 -0.00217 -0.00839 -0.01057 1.93396 a10 1.93436 0.00270 0.02183 -0.05168 -0.02985 1.90451 a11 1.95309 -0.00155 0.00176 0.02588 0.02764 1.98073 a12 1.92996 -0.00318 0.00777 -0.03239 -0.02461 1.90534 a13 1.88745 0.00307 -0.00093 0.00072 -0.00021 1.88724 a14 2.11458 0.00000 0.00057 -0.00087 -0.00029 2.11429 a15 2.05947 -0.00050 -0.00190 -0.00115 -0.00305 2.05642 a16 2.12156 -0.00001 -0.00001 -0.00170 -0.00171 2.11985 a17 2.03549 0.00001 0.00016 -0.00009 0.00008 2.03557 a18 2.06353 -0.00033 -0.00373 0.00602 0.00229 2.06581 a19 1.81933 -0.00664 -0.00958 0.00400 -0.00558 1.81375 a20 1.89407 -0.00039 -0.00198 -0.00594 -0.00793 1.88614 a21 2.01539 0.00057 0.00319 0.00872 0.01192 2.02730 a22 1.93916 0.00021 -0.00016 0.00067 0.00051 1.93967 a23 1.89704 -0.00005 -0.00113 -0.00318 -0.00431 1.89273 a24 1.95247 0.00023 0.00057 0.00321 0.00379 1.95626 a25 1.98987 -0.00069 0.00068 -0.00066 0.00002 1.98988 a26 1.91741 0.00023 0.00065 0.00309 0.00374 1.92115 a27 1.95105 -0.00092 -0.00083 -0.00068 -0.00152 1.94953 a28 1.98169 -0.00022 -0.00008 -0.00350 -0.00358 1.97811 a29 1.88465 0.00004 -0.00245 -0.00283 -0.00527 1.87938 a30 1.98132 -0.00092 0.00179 0.00113 0.00292 1.98425 a31 1.96609 0.00036 0.00031 0.00108 0.00139 1.96748 a32 1.88921 -0.00111 -0.00231 0.00723 0.00492 1.89413 a33 1.96753 0.00065 -0.00114 0.00044 -0.00071 1.96682 a34 1.98977 0.00088 0.00750 -0.01020 -0.00269 1.98707 a35 1.92453 0.00064 0.00060 -0.00731 -0.00671 1.91781 a36 1.96508 0.00036 0.00278 0.00801 0.01079 1.97587 a37 1.94608 -0.00108 -0.00381 -0.00028 -0.00409 1.94199 a38 1.90326 -0.00001 -0.00002 -0.00048 -0.00050 1.90276 a39 1.89913 -0.00001 -0.00009 0.00013 0.00004 1.89916 a40 1.90330 0.00001 -0.00004 -0.00043 -0.00046 1.90283 d1 -0.00804 0.00268 0.00049 0.00499 0.00548 -0.00256 d2 0.01156 0.00165 -0.00048 -0.00210 -0.00258 0.00898 d3 -0.02637 0.00169 -0.00163 0.00927 0.00763 -0.01874 d4 3.08280 -0.00055 -0.00139 -0.01653 -0.01792 3.06489 d6 5.50048 -0.00179 -0.01247 -0.08039 -0.09286 5.40762 d7 3.49371 -0.00105 -0.00929 -0.07771 -0.08699 3.40672 d8 1.35782 0.00064 -0.01182 -0.07820 -0.09002 1.26781 d10 3.37431 0.00131 0.03407 0.09352 0.12759 3.50190 d11 1.30711 -0.00055 0.04395 0.06629 0.11024 1.41735 d12 5.48302 0.00066 0.03212 0.08944 0.12155 5.60457 d13 3.14164 -0.00011 -0.00016 0.00114 0.00098 3.14263 d14 3.14830 0.00041 0.00262 -0.00174 0.00088 3.14918 d15 3.12821 -0.00038 -0.00032 0.00016 -0.00017 3.12805 d16 3.16242 0.00027 -0.00180 0.00049 -0.00131 3.16111 d17 3.17332 0.00017 0.00008 -0.00538 -0.00529 3.16803 d18 4.08286 0.01452 0.07220 0.09187 0.16407 4.24693 d19 3.38978 0.00012 0.00419 0.02183 0.02602 3.41579 d20 1.29912 0.00040 0.00440 0.02373 0.02812 1.32725 d21 5.43557 0.00001 0.00248 0.01660 0.01909 5.45466 d22 2.89065 -0.00007 -0.00352 -0.02711 -0.03063 2.86002 d23 0.83603 0.00004 -0.00263 -0.02731 -0.02995 0.80609 d24 4.97559 -0.00053 -0.00389 -0.03060 -0.03449 4.94110 d25 3.11787 0.00000 0.00138 0.00116 0.00254 3.12041 d26 1.04530 -0.00023 0.00125 -0.00092 0.00032 1.04562 d27 5.20829 0.00017 0.00211 0.00244 0.00455 5.21283 d28 3.14302 -0.00024 -0.00670 -0.04458 -0.05128 3.09175 d29 1.07397 -0.00059 -0.00625 -0.04283 -0.04908 1.02489 d30 5.20355 -0.00067 -0.00864 -0.04644 -0.05509 5.14846 d31 2.81681 -0.00023 -0.01859 -0.02687 -0.04546 2.77135 d32 0.76216 -0.00059 -0.01564 -0.03382 -0.04946 0.71270 d33 4.87615 -0.00015 -0.01967 -0.02037 -0.04004 4.83611 d34 3.19600 -0.00008 -0.00079 -0.00642 -0.00721 3.18879 d35 1.10802 -0.00007 -0.00365 -0.00594 -0.00959 1.09843 d36 5.27441 0.00004 -0.00213 -0.01420 -0.01633 5.25808 d37 2.12183 0.00001 0.00085 0.00407 0.00492 2.12675 d38 6.31892 -0.00001 0.00086 0.00405 0.00490 6.32382 d39 4.23137 0.00001 0.00088 0.00378 0.00467 4.23604 d5 6.04862 0.00830 0.05343 0.11364 0.16707 6.21568 d9 2.35619 -0.05015 0.00000 0.00000 0.00000 2.35619 Item Value Threshold Converged? Maximum Force 0.014520 0.002500 NO RMS Force 0.002019 0.001667 NO Maximum Displacement 0.167069 0.010000 NO RMS Displacement 0.034970 0.006667 NO Predicted change in Energy=-2.799548D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.367185( 1) 3 3 N 2 1.340004( 2) 1 121.609( 42) 4 4 C 3 1.348364( 3) 2 119.394( 43) 1 -0.147( 82) 0 5 5 C 4 1.360078( 4) 3 121.309( 44) 2 0.514( 83) 0 6 6 C 1 1.398426( 5) 2 120.979( 45) 3 -1.074( 84) 0 7 7 C 6 1.520007( 6) 1 124.486( 46) 2 175.605( 85) 0 8 8 Si 7 1.932981( 7) 6 118.331( 47) 1 356.133( 86) 0 9 9 C 8 1.894238( 8) 7 110.542( 48) 6 309.834( 87) 0 10 10 C 8 1.882194( 9) 7 108.973( 49) 6 195.191( 88) 0 11 11 C 8 1.883790( 10) 7 110.808( 50) 6 72.640( 89) 0 12 12 Si 7 1.960531( 11) 6 109.120( 51) 1 135.000( 90) 0 13 13 C 12 1.878819( 12) 7 113.488( 52) 6 200.644( 91) 0 14 14 C 12 1.891910( 13) 7 109.168( 53) 6 81.208( 92) 0 15 15 C 12 1.883707( 14) 7 108.131( 54) 6 321.118( 93) 0 16 16 C 3 1.495309( 15) 2 121.140( 55) 1 180.059( 94) 0 17 17 H 1 1.063433( 16) 2 117.824( 56) 3 180.435( 95) 0 18 18 H 2 1.068762( 17) 1 121.459( 57) 6 179.224( 96) 0 19 19 H 4 1.069472( 18) 3 116.629( 58) 2 181.118( 97) 0 20 20 H 5 1.067278( 19) 4 118.362( 59) 3 181.515( 98) 0 21 21 H 7 1.098875( 20) 6 103.920( 60) 1 243.331( 99) 0 22 22 H 9 1.088704( 21) 8 108.068( 61) 7 195.711(100) 0 23 23 H 9 1.084520( 22) 8 116.156( 62) 7 76.046(101) 0 24 24 H 9 1.088802( 23) 8 111.135( 63) 7 312.529(102) 0 25 25 H 10 1.088451( 24) 8 108.445( 64) 7 163.867(103) 0 26 26 H 10 1.088678( 25) 8 112.085( 65) 7 46.185(104) 0 27 27 H 10 1.082607( 26) 8 114.012( 66) 7 283.104(105) 0 28 28 H 11 1.088193( 27) 8 110.074( 67) 7 178.786(106) 0 29 29 H 11 1.087558( 28) 8 111.700( 68) 7 59.910(107) 0 30 30 H 11 1.087958( 29) 8 113.337( 69) 7 298.673(108) 0 31 31 H 13 1.089240( 30) 12 107.680( 70) 7 177.144(109) 0 32 32 H 13 1.085389( 31) 12 113.689( 71) 7 58.722(110) 0 33 33 H 13 1.085298( 32) 12 112.728( 72) 7 294.985(111) 0 34 34 H 14 1.088238( 33) 12 108.526( 73) 7 158.787(112) 0 35 35 H 14 1.088318( 34) 12 112.690( 74) 7 40.835(113) 0 36 36 H 14 1.087054( 35) 12 113.851( 75) 7 277.089(114) 0 37 37 H 15 1.088008( 36) 12 109.883( 76) 7 182.704(115) 0 38 38 H 15 1.086829( 37) 12 113.209( 77) 7 62.936(116) 0 39 39 H 15 1.088203( 38) 12 111.268( 78) 7 301.266(117) 0 40 40 H 16 1.079216( 39) 3 109.020( 79) 2 121.854(118) 0 41 41 H 16 1.077662( 40) 3 108.814( 80) 2 362.328(119) 0 42 42 H 16 1.079274( 41) 3 109.024( 81) 2 242.707(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.367185 3 7 0 1.141209 0.000000 2.069505 4 6 0 2.320544 -0.003011 1.415864 5 6 0 2.375432 0.004381 0.056914 6 6 0 1.198744 0.022464 -0.719793 7 6 0 1.295414 -0.071751 -2.233794 8 14 0 -0.330833 -0.348292 -3.241395 9 6 0 -1.317000 -1.799081 -2.526677 10 6 0 0.116001 -0.885892 -4.988960 11 6 0 -1.380515 1.215830 -3.260268 12 14 0 2.565088 1.274521 -2.881222 13 6 0 2.343593 1.700327 -4.697700 14 6 0 4.327020 0.617579 -2.673026 15 6 0 2.325965 2.842427 -1.864933 16 6 0 1.128972 -0.001323 3.564763 17 1 0 -0.940458 0.007137 -0.496365 18 1 0 -0.911659 -0.004733 1.924955 19 1 0 3.203147 -0.021537 2.019551 20 1 0 3.333806 -0.023244 -0.411955 21 1 0 1.844572 -1.007881 -2.405876 22 1 0 -2.057938 -2.100190 -3.265340 23 1 0 -1.858020 -1.602694 -1.607486 24 1 0 -0.676321 -2.662494 -2.354815 25 1 0 -0.770481 -1.311442 -5.455632 26 1 0 0.879165 -1.662263 -4.995853 27 1 0 0.454705 -0.078193 -5.625308 28 1 0 -2.281888 1.053664 -3.847968 29 1 0 -0.849743 2.050892 -3.711639 30 1 0 -1.697925 1.533841 -2.269424 31 1 0 3.056380 2.486766 -4.942427 32 1 0 1.355760 2.079593 -4.939385 33 1 0 2.556705 0.862479 -5.353798 34 1 0 4.981694 1.163204 -3.349751 35 1 0 4.415887 -0.435491 -2.932991 36 1 0 4.732822 0.756620 -1.674187 37 1 0 2.985150 3.625955 -2.232792 38 1 0 2.547022 2.706610 -0.809525 39 1 0 1.306696 3.214578 -1.947272 40 1 0 1.665013 -0.867982 3.920108 41 1 0 0.106944 -0.043618 3.903918 42 1 0 1.593446 0.905350 3.921190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367185 0.000000 3 N 2.363305 1.340004 0.000000 4 C 2.718382 2.321056 1.348364 0.000000 5 C 2.376117 2.712840 2.360899 1.360078 0.000000 6 C 1.398426 2.406859 2.789982 2.412491 1.410033 7 C 2.583231 3.827570 4.306659 3.791519 2.533689 8 Si 3.276798 4.633548 5.522126 5.370203 4.281016 9 C 3.369760 4.487019 5.514016 5.656962 4.854016 10 C 5.068331 6.418632 7.187335 6.830904 5.599862 11 C 3.743449 4.979697 6.020284 6.086840 5.155428 12 Si 4.062699 5.123772 5.306744 4.489637 3.206535 13 C 5.518326 6.720593 7.080389 6.346460 5.048128 14 C 5.123434 5.952126 5.746511 4.596749 3.411346 15 C 4.119160 4.892452 4.996282 4.342830 3.427892 16 C 3.739267 2.470613 1.495309 2.457156 3.722727 17 H 1.063433 2.087422 3.304100 3.780324 3.361733 18 H 2.129929 1.068762 2.057956 3.272050 3.780823 19 H 3.786714 3.268975 2.062655 1.069472 2.130194 20 H 3.359242 3.778907 3.311445 2.089984 1.067278 21 H 3.194763 4.319057 4.641075 3.980202 2.715110 22 H 4.394126 5.486910 6.565509 6.744103 5.926327 23 H 2.933407 3.856103 5.008420 5.400002 4.824421 24 H 3.618209 4.625967 5.474203 5.502005 4.716127 25 H 5.663695 6.990304 7.874143 7.647475 6.482000 26 H 5.338033 6.635081 7.262993 6.777964 5.526932 27 H 5.644197 7.007698 7.725772 7.284580 5.998638 28 H 4.596094 5.789218 6.916957 7.071554 6.167636 29 H 4.324868 5.542803 6.449160 6.368714 5.365813 30 H 3.222717 4.296573 5.407370 5.664923 4.933896 31 H 6.320843 7.438862 7.682388 6.867919 5.623107 32 H 5.528138 6.777582 7.314047 6.757014 5.505383 33 H 5.995311 7.242390 7.606111 6.828848 5.481332 34 H 6.114830 6.958434 6.743197 5.581475 4.443066 35 H 5.319037 6.179096 5.994843 4.846653 3.646434 36 H 5.076907 5.676444 5.242841 3.993062 3.019911 37 H 5.200388 5.917644 5.920932 5.188814 4.327853 38 H 3.803734 4.307102 4.194146 3.513645 2.842921 39 H 3.979050 4.798603 5.147368 4.763555 3.932470 40 H 4.346597 3.169081 2.110093 2.729310 4.023677 41 H 3.905626 2.539361 2.106342 3.330478 4.466293 42 H 4.328332 3.143512 2.110192 2.762327 4.044239 6 7 8 9 10 6 C 0.000000 7 C 1.520007 0.000000 8 Si 2.972465 1.932981 0.000000 9 C 3.593304 3.145498 1.894238 0.000000 10 C 4.497025 3.105604 1.882194 2.991696 0.000000 11 C 3.811918 3.141991 1.883790 3.103527 3.105667 12 Si 2.847160 1.960531 3.339102 4.964206 3.886897 13 C 4.466503 3.210883 3.670179 5.509913 3.425716 14 C 3.735691 3.139862 4.790777 6.141387 5.035539 15 C 3.245637 3.112961 4.374232 5.937398 5.342644 16 C 4.285190 5.801373 6.969592 6.805906 8.658796 17 H 2.150893 2.832668 2.834284 2.743424 4.700746 18 H 3.383671 4.708594 5.210237 4.816743 7.045193 19 H 3.394638 4.661857 6.346128 6.652787 7.706932 20 H 2.157624 2.734317 4.641225 5.408849 5.661042 21 H 2.078842 1.098875 2.421887 3.261308 3.110492 22 H 4.646660 4.052606 2.460205 1.088704 3.028431 23 H 3.573926 3.560926 2.564271 1.084520 3.980569 24 H 3.660351 3.257965 2.502183 1.088802 3.274570 25 H 5.299559 4.023057 2.454341 3.019148 1.088451 26 H 4.607074 3.214337 2.503744 3.307369 1.088678 27 H 4.962641 3.494166 2.524493 3.962564 1.082607 28 H 4.792041 4.082794 2.477908 3.288613 3.288405 29 H 4.154751 3.360258 2.499295 4.055214 3.344982 30 H 3.616118 3.396951 2.521129 3.364469 4.067101 31 H 5.230127 4.121129 4.733315 6.582613 4.474686 32 H 4.696955 3.457187 3.409162 5.292345 3.214585 33 H 4.901396 3.492572 3.777047 5.484715 3.024391 34 H 4.746438 4.044643 5.524428 7.009004 5.528180 35 H 3.931664 3.218468 4.757528 5.906816 4.787368 36 H 3.733572 3.579823 5.414571 6.622590 5.916131 37 H 4.297157 4.065494 5.273297 6.930071 6.015417 38 H 3.005086 3.363682 4.850615 6.179040 6.023588 39 H 3.421688 3.298815 4.129201 5.688258 5.242468 40 H 4.747523 6.216196 7.452557 7.163825 9.042745 41 H 4.751326 6.251781 7.165192 6.816291 8.932680 42 H 4.740674 6.239181 7.521775 7.573614 9.207722 11 12 13 14 15 11 C 0.000000 12 Si 3.964203 0.000000 13 C 4.021185 1.878819 0.000000 14 C 5.768771 1.891910 3.034078 0.000000 15 C 4.281445 1.883707 3.054386 3.099546 0.000000 16 C 7.372926 6.726138 8.522864 7.037085 6.245102 17 H 3.048565 4.425230 5.594917 5.732086 4.536669 18 H 5.347536 6.068245 7.573866 6.998032 5.740364 19 H 7.100530 5.109253 6.987497 4.867426 4.905196 20 H 5.645619 2.893510 4.724280 2.551386 3.367336 21 H 4.009497 2.440176 3.582718 2.979268 3.917809 22 H 3.384511 5.736600 5.989078 6.964538 6.753458 23 H 3.302088 5.428136 6.173567 6.657305 6.109919 24 H 4.044396 5.126785 5.800276 5.991123 6.289504 25 H 3.402773 4.943764 4.398030 6.119520 6.303627 26 H 4.049917 3.992330 3.679736 4.741404 5.673457 27 H 3.261279 3.716659 2.755265 4.918830 5.115863 28 H 1.088193 4.947379 4.747136 6.726688 5.325825 29 H 1.087558 3.599085 3.360447 5.471012 3.757921 30 H 1.087958 4.314490 4.717851 6.107569 4.250612 31 H 4.912329 2.441203 1.089240 3.202900 3.182919 32 H 3.324563 2.519256 1.085389 4.012762 3.312925 33 H 4.473189 2.506687 1.085298 3.221883 4.018161 34 H 6.363056 2.464121 3.010821 1.088238 3.475250 35 H 6.035913 2.520373 3.459815 1.088318 4.031534 36 H 6.332410 2.534606 3.967446 1.087054 3.190601 37 H 5.091507 2.475107 3.193025 3.323364 1.088008 38 H 4.863549 2.518558 4.021429 3.317391 1.086829 39 H 3.597229 2.493920 3.306503 4.048886 1.088203 40 H 8.073123 7.187388 9.017943 7.263786 6.904396 41 H 7.424574 7.336081 9.057139 7.842347 6.821506 42 H 7.779086 6.881365 8.687921 7.144153 6.145573 16 17 18 19 20 16 C 0.000000 17 H 4.558001 0.000000 18 H 2.617853 2.421520 0.000000 19 H 2.586560 4.847692 4.115927 0.000000 20 H 4.547094 4.275205 4.846180 2.435015 0.000000 21 H 6.097030 3.526030 5.230603 4.733181 2.676387 22 H 7.823806 3.654697 5.713497 7.741439 6.444098 23 H 6.183742 2.160571 3.990892 6.424240 5.556889 24 H 6.736640 3.263516 5.043363 6.415606 5.178944 25 H 9.310846 5.134381 7.496698 8.563406 6.628974 26 H 8.723834 5.132574 7.338395 7.570255 5.451951 27 H 9.215094 5.315997 7.673253 8.124101 5.955778 28 H 8.227730 3.758710 6.026970 8.103669 6.670977 29 H 7.814917 3.810925 6.000051 7.318976 5.717694 30 H 6.662268 2.459333 4.536324 6.695895 5.585071 31 H 9.070710 6.472306 8.313473 7.401504 5.186742 32 H 8.757978 5.413697 7.523614 7.500292 5.369563 33 H 9.073329 6.046190 8.109368 7.454237 5.080374 34 H 8.000631 6.674592 7.994886 5.778948 3.571251 35 H 7.294733 5.901144 7.222738 5.115640 2.774251 36 H 6.403812 5.842525 6.737481 4.072976 2.039280 37 H 7.086198 5.614394 6.756766 5.606616 4.093123 38 H 5.336494 4.421283 5.176025 3.984591 2.868657 39 H 6.384054 4.176423 5.502655 5.459364 4.117021 40 H 1.079216 5.201879 3.371212 2.587362 4.718604 41 H 1.077662 4.523507 2.226063 3.624610 5.388860 42 H 1.079274 5.171290 3.329978 2.658287 4.761017 21 22 23 24 25 21 H 0.000000 22 H 4.142632 0.000000 23 H 3.834113 1.742397 0.000000 24 H 3.015833 1.747600 1.754449 0.000000 25 H 4.028853 2.660272 4.009464 3.383678 0.000000 26 H 2.840459 3.437008 4.356233 3.224140 1.748085 27 H 3.627781 3.996410 4.880133 4.319023 1.746646 28 H 4.832936 3.215028 3.500809 4.314764 3.234604 29 H 4.280238 4.346308 4.335063 4.907856 3.788546 30 H 4.362139 3.785186 3.209618 4.319745 4.371237 31 H 4.484989 7.071706 7.210884 6.866125 5.416144 32 H 4.023693 5.650340 5.915165 5.770333 4.035657 33 H 3.563092 5.868048 6.292990 5.645510 3.975734 34 H 3.930146 7.759721 7.580724 6.902101 6.606521 35 H 2.686474 6.692689 6.517764 5.587881 5.833474 36 H 3.462777 7.537078 7.000716 6.435249 6.990175 37 H 4.775282 7.699845 7.154445 7.277764 6.990661 38 H 4.103562 7.095210 6.213795 6.450205 6.981180 39 H 4.281214 6.426882 5.773820 6.215982 6.091642 40 H 6.330078 8.185924 6.595897 6.933742 9.697050 41 H 6.615335 7.766238 6.055359 6.829623 9.485696 42 H 6.614777 8.603027 6.983491 7.567667 9.921043 26 27 28 29 30 26 H 0.000000 27 H 1.756604 0.000000 28 H 4.322749 3.453836 0.000000 29 H 4.292533 3.145904 1.750454 0.000000 30 H 4.928477 4.300515 1.750253 1.751211 0.000000 31 H 4.685889 3.716726 5.634601 4.118570 5.536825 32 H 3.772508 2.436889 3.933981 2.524366 4.092863 33 H 3.052308 2.318832 5.071100 3.963949 5.297732 34 H 5.246300 5.216594 7.281473 5.909704 6.776562 35 H 4.274199 4.802832 6.922064 5.874968 6.457344 36 H 5.633395 5.883074 7.349811 6.082054 6.504836 37 H 6.327316 5.624324 6.080063 4.401615 5.129277 38 H 6.276475 5.943457 5.939927 4.515555 4.639641 39 H 5.767166 5.009608 4.600014 3.019500 3.457804 40 H 8.985700 9.654200 8.922654 8.549116 7.442339 41 H 9.078671 9.535632 8.185492 7.956062 6.622392 42 H 9.306798 9.664352 8.683319 8.095771 7.039305 31 32 33 34 35 31 H 0.000000 32 H 1.748688 0.000000 33 H 1.748488 1.759368 0.000000 34 H 2.827590 4.063755 3.160256 0.000000 35 H 3.798115 4.440230 3.316865 1.746325 0.000000 36 H 4.060204 4.880198 4.276241 1.742057 1.762431 37 H 2.940229 3.517356 4.190590 3.361387 4.362640 38 H 4.169971 4.343731 4.904216 3.842197 4.227833 39 H 3.544299 3.200521 4.324270 4.436292 4.895071 40 H 9.577827 9.342079 9.476019 8.244812 7.397251 41 H 9.662289 9.179955 9.619129 8.822432 8.090975 42 H 9.121664 8.941204 9.324972 8.025789 7.532850 36 37 38 39 40 36 H 0.000000 37 H 3.405801 0.000000 38 H 3.054149 1.750097 0.000000 39 H 4.225456 1.751559 1.758098 0.000000 40 H 6.583837 7.732814 5.993753 7.156943 0.000000 41 H 7.290705 7.707727 5.977816 6.803799 1.762787 42 H 6.417635 6.870956 5.151069 6.312972 1.774776 41 42 41 H 0.000000 42 H 1.763668 0.000000 Interatomic angles: C1-C2-N3=121.6089 C2-N3-C4=119.3938 N3-C4-C5=121.3087 C2-C1-C6=120.9785 C1-C6-C7=124.4859 C6-C7-Si8=118.3314 C7-Si8-C9=110.5419 C7-Si8-C10=108.9726 C9-Si8-C10=104.783 C7-Si8-C11=110.8076 C9-Si8-C11=110.4636 C10-Si8-C11=111.1086 C6-C7-Si12=109.1201 Si8-C7-Si12=118.0961 C7-Si12-C13=113.4877 C7-Si12-C14=109.1681 C13-Si12-C14=107.1504 C7-Si12-C15=108.1309 C13-Si12-C15=108.5425 C14-Si12-C15=110.3573 C2-N3-C16=121.14 C4-N3-C16=119.4659 C2-C1-H17=117.824 C6-C1-H17=121.1799 C1-C2-H18=121.4587 N3-C2-H18=116.9318 N3-C4-H19=116.6293 C5-C4-H19=122.0591 C4-C5-H20=118.3624 C6-C7-H21=103.9199 Si8-C7-H21=102.5292 Si12-C7-H21=102.1007 Si8-C9-H22=108.0678 Si8-C9-H23=116.1559 H22-C9-H23=106.5962 Si8-C9-H24=111.1349 H22-C9-H24=106.7524 H23-C9-H24=107.6592 Si8-C10-H25=108.4455 Si8-C10-H26=112.0852 H25-C10-H26=106.8219 Si8-C10-H27=114.0119 H25-C10-H27=107.1264 H26-C10-H27=107.9995 Si8-C11-H28=110.0739 Si8-C11-H29=111.7001 H28-C11-H29=107.1296 Si8-C11-H30=113.3372 H28-C11-H30=107.0832 H29-C11-H30=107.2134 Si12-C13-H31=107.6804 Si12-C13-H32=113.6889 H31-C13-H32=107.0528 Si12-C13-H33=112.7284 H31-C13-H33=107.0416 H32-C13-H33=108.292 Si12-C14-H34=108.5256 Si12-C14-H35=112.6904 H34-C14-H35=106.7072 Si12-C14-H36=113.851 H34-C14-H36=106.4204 H35-C14-H36=108.226 Si12-C15-H37=109.8827 Si12-C15-H38=113.2088 H37-C15-H38=107.1631 Si12-C15-H39=111.2681 H37-C15-H39=107.1947 H38-C15-H39=107.862 N3-C16-H40=109.0199 N3-C16-H41=108.8141 H40-C16-H41=109.6281 N3-C16-H42=109.0244 H40-C16-H42=110.6173 H41-C16-H42=109.705 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.539049 -1.178494 0.337375 2 6 0 2.901241 -1.198889 0.452314 3 7 0 3.658755 -0.186641 0.008312 4 6 0 3.067396 0.878667 -0.569182 5 6 0 1.715679 0.951407 -0.701017 6 6 0 0.881011 -0.083508 -0.231470 7 6 0 -0.616091 -0.016069 -0.485560 8 14 0 -1.683303 -1.581074 -0.100551 9 6 0 -0.921341 -3.118863 -0.902273 10 6 0 -3.364902 -1.392959 -0.924864 11 6 0 -1.862791 -1.827889 1.758355 12 14 0 -1.289472 1.728441 0.103445 13 6 0 -3.139807 1.745861 0.428895 14 6 0 -0.947686 3.013019 -1.242795 15 6 0 -0.396814 2.194265 1.695464 16 6 0 5.148024 -0.220500 0.138230 17 1 0 0.996408 -2.010741 0.716579 18 1 0 3.411160 -2.026316 0.896836 19 1 0 3.714822 1.652415 -0.924039 20 1 0 1.298926 1.805024 -1.187574 21 1 0 -0.695377 0.063517 -1.578678 22 1 0 -1.674100 -3.905380 -0.906854 23 1 0 -0.046393 -3.530338 -0.411011 24 1 0 -0.658308 -2.930142 -1.941833 25 1 0 -3.845473 -2.369150 -0.953632 26 1 0 -3.279757 -1.053205 -1.955658 27 1 0 -4.037326 -0.721757 -0.405855 28 1 0 -2.482813 -2.698824 1.961353 29 1 0 -2.343073 -0.975185 2.232704 30 1 0 -0.913497 -1.986105 2.265763 31 1 0 -3.401645 2.737038 0.796932 32 1 0 -3.456686 1.032377 1.182949 33 1 0 -3.725108 1.575093 -0.468953 34 1 0 -1.626326 3.851773 -1.100665 35 1 0 -1.129789 2.629558 -2.244909 36 1 0 0.058482 3.423447 -1.213446 37 1 0 -0.783848 3.137952 2.074176 38 1 0 0.675267 2.316400 1.565376 39 1 0 -0.556031 1.447078 2.470413 40 1 0 5.588798 -0.129729 -0.842682 41 1 0 5.437123 -1.160232 0.579456 42 1 0 5.464309 0.592495 0.773711 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5545058 0.3067912 0.2308707 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1421.0150676725 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.66292451 A.U. after 13 cycles Convg = 0.6029D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000294784 0.010178441 -0.000812629 2 6 0.000248955 0.000470897 0.000373722 3 7 -0.000327459 -0.000009090 -0.000032316 4 6 0.000021879 -0.000075359 -0.000249987 5 6 -0.000441197 -0.001709650 0.001540440 6 6 0.000985277 -0.013524504 0.000705680 7 6 0.004126628 -0.000572072 0.000432036 8 14 -0.000469686 0.000270333 0.000628461 9 6 0.000506494 -0.000132782 -0.000263247 10 6 0.000183052 0.000203160 0.000001096 11 6 0.000085623 0.000091103 -0.000028577 12 14 -0.004326055 0.002802629 -0.001215125 13 6 0.000067122 0.000060301 0.000170452 14 6 0.000318771 0.000841091 -0.000696068 15 6 0.000267618 0.000349023 0.000016721 16 6 -0.000064933 -0.000000959 -0.000022801 17 1 -0.000575148 -0.000470764 -0.000837965 18 1 -0.000012603 -0.000226096 -0.000004149 19 1 -0.000002461 0.000150237 0.000020567 20 1 -0.001505322 -0.000402967 0.001243745 21 1 0.000799522 0.000708295 -0.000333403 22 1 -0.000011912 -0.000041936 0.000086899 23 1 0.000013260 0.000517934 0.000380357 24 1 0.000032473 0.000016901 0.000086559 25 1 0.000064547 -0.000047390 -0.000043354 26 1 0.000085710 0.000077401 0.000059568 27 1 0.000034860 0.000093689 -0.000085061 28 1 -0.000003882 0.000031251 -0.000000158 29 1 -0.000048800 0.000046038 -0.000008485 30 1 0.000021576 -0.000183708 0.000181124 31 1 -0.000134854 0.000068024 -0.000006485 32 1 -0.000049723 -0.000143775 -0.000015839 33 1 0.000040474 -0.000155211 -0.000097943 34 1 0.000338803 0.000073533 0.000167843 35 1 -0.000354562 0.000081484 0.000175485 36 1 0.000628076 0.000107822 -0.000923815 37 1 -0.000033748 0.000044146 -0.000163725 38 1 -0.000179033 0.000412889 -0.000497911 39 1 -0.000052158 0.000015048 0.000065334 40 1 0.000007078 0.000001284 -0.000010653 41 1 -0.000002107 -0.000013072 0.000012942 42 1 0.000012628 -0.000003617 0.000000664 ------------------------------------------------------------------- Cartesian Forces: Max 0.013524504 RMS 0.001672145 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.002872( 1) 3 N 2 -0.000649( 2) 1 0.008098( 42) 4 C 3 -0.002919( 3) 2 -0.000441( 43) 1 -0.010028( 82) 0 5 C 4 -0.002872( 4) 3 -0.003752( 44) 2 -0.004604( 83) 0 6 C 1 0.003018( 5) 2 0.014380( 45) 3 -0.008894( 84) 0 7 C 6 0.001694( 6) 1 -0.013132( 46) 2 -0.003103( 85) 0 8 Si 7 -0.001069( 7) 6 -0.002902( 47) 1 0.001047( 86) 0 9 C 8 -0.000447( 8) 7 -0.002442( 48) 6 0.001476( 87) 0 10 C 8 0.000057( 9) 7 -0.001584( 49) 6 -0.001213( 88) 0 11 C 8 -0.000045( 10) 7 -0.000553( 50) 6 -0.000877( 89) 0 12 Si 7 0.001880( 11) 6 0.014268( 51) 1 -0.025555( 90) 0 13 C 12 -0.000078( 12) 7 -0.000837( 52) 6 -0.000422( 91) 0 14 C 12 0.000343( 13) 7 0.005916( 53) 6 0.003304( 92) 0 15 C 12 0.000370( 14) 7 0.002898( 54) 6 -0.002674( 93) 0 16 C 3 -0.000019( 15) 2 -0.000087( 55) 1 0.000070( 94) 0 17 H 1 0.000897( 16) 2 0.000953( 56) 3 -0.000844( 95) 0 18 H 2 0.000010( 17) 1 -0.000022( 57) 6 0.000389( 96) 0 19 H 4 0.000007( 18) 3 -0.000035( 58) 2 -0.000272( 97) 0 20 H 5 -0.001888( 19) 4 -0.000937( 59) 3 0.000786( 98) 0 21 H 7 -0.000152( 20) 6 0.000803( 60) 1 -0.002094( 99) 0 22 H 9 -0.000039( 21) 8 0.000180( 61) 7 -0.000030( 100) 0 23 H 9 0.000410( 22) 8 -0.001006( 62) 7 -0.000122( 101) 0 24 H 9 0.000019( 23) 8 -0.000009( 63) 7 0.000176( 102) 0 25 H 10 -0.000015( 24) 8 0.000160( 64) 7 -0.000087( 103) 0 26 H 10 0.000005( 25) 8 -0.000130( 65) 7 -0.000216( 104) 0 27 H 10 0.000131( 26) 8 0.000016( 66) 7 -0.000014( 105) 0 28 H 11 -0.000001( 27) 8 0.000063( 67) 7 -0.000015( 106) 0 29 H 11 0.000015( 28) 8 0.000133( 68) 7 0.000026( 107) 0 30 H 11 0.000105( 29) 8 -0.000466( 69) 7 -0.000130( 108) 0 31 H 13 -0.000038( 30) 12 0.000106( 70) 7 -0.000269( 109) 0 32 H 13 -0.000001( 31) 12 -0.000024( 71) 7 -0.000286( 110) 0 33 H 13 0.000187( 32) 12 -0.000039( 72) 7 0.000000( 111) 0 34 H 14 0.000136( 33) 12 0.000575( 73) 7 0.000443( 112) 0 35 H 14 -0.000150( 34) 12 -0.000627( 74) 7 -0.000414( 113) 0 36 H 14 -0.000601( 35) 12 0.001547( 75) 7 -0.001082( 114) 0 37 H 15 0.000067( 36) 12 -0.000153( 76) 7 0.000273( 115) 0 38 H 15 -0.000572( 37) 12 0.000722( 77) 7 0.000032( 116) 0 39 H 15 0.000049( 38) 12 0.000081( 78) 7 0.000110( 117) 0 40 H 16 -0.000001( 39) 3 -0.000022( 79) 2 0.000013( 118) 0 41 H 16 0.000007( 40) 3 0.000023( 80) 2 0.000025( 119) 0 42 H 16 0.000003( 41) 3 -0.000001( 81) 2 -0.000025( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.025554856 RMS 0.003735499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 3 out of a maximum of 130 on scan point 5 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 3 Trust test= 6.23D-01 RLast= 3.83D-01 DXMaxT set to 2.83D-01 Eigenvalues --- 0.00038 0.00229 0.00344 0.00372 0.00477 Eigenvalues --- 0.00527 0.00578 0.01480 0.03025 0.03620 Eigenvalues --- 0.04124 0.06553 0.07609 0.07730 0.07833 Eigenvalues --- 0.07876 0.07890 0.07964 0.08063 0.08155 Eigenvalues --- 0.08181 0.08404 0.08597 0.08744 0.09084 Eigenvalues --- 0.09689 0.10356 0.12077 0.12237 0.15593 Eigenvalues --- 0.16761 0.17242 0.17777 0.18303 0.18323 Eigenvalues --- 0.18606 0.19052 0.19514 0.19736 0.20045 Eigenvalues --- 0.20354 0.20471 0.20647 0.21761 0.22038 Eigenvalues --- 0.23015 0.23191 0.24252 0.25719 0.28212 Eigenvalues --- 0.29653 0.29917 0.30164 0.30267 0.30953 Eigenvalues --- 0.31092 0.31352 0.31663 0.31882 0.32285 Eigenvalues --- 0.32445 0.32595 0.32761 0.33178 0.33467 Eigenvalues --- 0.33672 0.33739 0.34125 0.34374 0.34809 Eigenvalues --- 0.35095 0.35141 0.35238 0.36398 0.37290 Eigenvalues --- 0.37639 0.38258 0.38301 0.38347 0.38397 Eigenvalues --- 0.38409 0.38467 0.38508 0.38514 0.38557 Eigenvalues --- 0.38595 0.38749 0.38826 0.39024 0.39160 Eigenvalues --- 0.39291 0.39358 0.39488 0.39705 0.40186 Eigenvalues --- 0.40630 0.40866 0.41149 0.41246 0.41317 Eigenvalues --- 0.41620 0.43299 0.43728 0.44563 0.46569 Eigenvalues --- 0.47309 0.48266 0.49092 0.51794 0.53892 Eigenvalues --- 0.56352 0.58087 0.61438 0.64345 0.71535 Eigenvalues --- 0.79896 2.04009 3.43603 24.157821000.00000 RFO step: Lambda=-8.70122071D-04. Quartic linear search produced a step of -0.19304. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.58360 0.00287 -0.00076 -0.00087 -0.00163 2.58197 r2 2.53224 -0.00065 0.00050 0.00005 0.00056 2.53280 r3 2.54804 -0.00292 -0.00041 -0.00088 -0.00129 2.54675 r4 2.57017 -0.00287 0.00021 0.00043 0.00063 2.57081 r5 2.64264 0.00302 0.00139 0.00247 0.00386 2.64650 r6 2.87240 0.00169 -0.00276 0.00082 -0.00194 2.87046 r7 3.65280 -0.00107 -0.00068 -0.00249 -0.00317 3.64964 r8 3.57959 -0.00045 -0.00095 -0.00109 -0.00203 3.57756 r9 3.55683 0.00006 -0.00015 0.00095 0.00080 3.55763 r10 3.55985 -0.00004 0.00012 0.00031 0.00043 3.56028 r11 3.70487 0.00188 0.00056 0.00125 0.00181 3.70668 r12 3.55045 -0.00008 -0.00014 0.00030 0.00016 3.55061 r13 3.57519 0.00034 -0.00047 -0.00019 -0.00066 3.57453 r14 3.55969 0.00037 -0.00055 0.00166 0.00111 3.56080 r15 2.82572 -0.00002 -0.00015 -0.00006 -0.00021 2.82551 r16 2.00960 0.00090 0.00056 0.00166 0.00222 2.01182 r17 2.01967 0.00001 -0.00001 0.00001 0.00000 2.01966 r18 2.02101 0.00001 0.00002 0.00003 0.00005 2.02105 r19 2.01686 -0.00189 -0.00088 -0.00199 -0.00286 2.01400 r20 2.07657 -0.00015 0.00037 0.00030 0.00067 2.07725 r21 2.05735 -0.00004 -0.00004 -0.00068 -0.00073 2.05663 r22 2.04945 0.00041 0.00013 0.00149 0.00162 2.05107 r23 2.05754 0.00002 -0.00004 -0.00008 -0.00012 2.05742 r24 2.05687 -0.00002 0.00002 -0.00025 -0.00022 2.05665 r25 2.05730 0.00000 0.00000 0.00003 0.00003 2.05733 r26 2.04583 0.00013 0.00009 -0.00002 0.00007 2.04590 r27 2.05639 0.00000 0.00005 0.00016 0.00020 2.05659 r28 2.05519 0.00002 -0.00004 0.00030 0.00027 2.05545 r29 2.05594 0.00010 0.00003 -0.00019 -0.00016 2.05579 r30 2.05836 -0.00004 -0.00009 -0.00006 -0.00015 2.05821 r31 2.05109 0.00000 -0.00002 -0.00004 -0.00006 2.05103 r32 2.05092 0.00019 0.00028 0.00027 0.00054 2.05146 r33 2.05647 0.00014 0.00013 -0.00045 -0.00032 2.05615 r34 2.05662 -0.00015 0.00004 0.00003 0.00008 2.05670 r35 2.05423 -0.00060 -0.00038 0.00022 -0.00015 2.05408 r36 2.05604 0.00007 0.00000 0.00026 0.00026 2.05630 r37 2.05381 -0.00057 0.00032 -0.00166 -0.00134 2.05247 r38 2.05641 0.00005 -0.00019 0.00072 0.00053 2.05694 r39 2.03942 0.00000 0.00001 -0.00003 -0.00002 2.03940 r40 2.03649 0.00001 0.00001 -0.00001 0.00000 2.03649 r41 2.03953 0.00000 0.00001 0.00005 0.00006 2.03959 a1 2.12248 0.00810 -0.00038 -0.00122 -0.00160 2.12088 a2 2.08382 -0.00044 -0.00035 -0.00076 -0.00112 2.08270 a3 2.11724 -0.00375 0.00059 0.00147 0.00207 2.11931 a4 2.11147 0.01438 0.00078 0.00255 0.00333 2.11481 a5 2.17269 -0.01313 -0.00559 -0.01902 -0.02461 2.14808 a6 2.06527 -0.00290 -0.00056 -0.01234 -0.01290 2.05238 a7 1.92932 -0.00244 -0.00253 -0.01164 -0.01417 1.91515 a8 1.90193 -0.00158 -0.00120 0.00120 0.00000 1.90193 a9 1.93396 -0.00055 0.00204 0.00070 0.00274 1.93670 a10 1.90451 0.01427 0.00576 0.02112 0.02688 1.93139 a11 1.98073 -0.00084 -0.00534 -0.00515 -0.01049 1.97025 a12 1.90534 0.00592 0.00475 -0.00223 0.00252 1.90786 a13 1.88724 0.00290 0.00004 0.01132 0.01136 1.89860 a14 2.11429 -0.00009 0.00006 0.00023 0.00029 2.11458 a15 2.05642 0.00095 0.00059 0.00170 0.00229 2.05871 a16 2.11985 -0.00002 0.00033 0.00068 0.00101 2.12086 a17 2.03557 -0.00004 -0.00001 -0.00007 -0.00009 2.03548 a18 2.06581 -0.00094 -0.00044 -0.00250 -0.00294 2.06287 a19 1.81375 0.00080 0.00108 0.00285 0.00393 1.81767 a20 1.88614 0.00018 0.00153 0.00741 0.00894 1.89508 a21 2.02730 -0.00101 -0.00230 -0.01188 -0.01418 2.01312 a22 1.93967 -0.00001 -0.00010 0.00243 0.00233 1.94200 a23 1.89273 0.00016 0.00083 0.00186 0.00269 1.89542 a24 1.95626 -0.00013 -0.00073 0.00275 0.00202 1.95827 a25 1.98988 0.00002 0.00000 -0.00368 -0.00368 1.98620 a26 1.92115 0.00006 -0.00072 -0.00060 -0.00132 1.91983 a27 1.94953 0.00013 0.00029 0.00040 0.00069 1.95022 a28 1.97811 -0.00047 0.00069 0.00072 0.00141 1.97952 a29 1.87938 0.00011 0.00102 0.00014 0.00116 1.88054 a30 1.98425 -0.00002 -0.00056 -0.00121 -0.00177 1.98248 a31 1.96748 -0.00004 -0.00027 0.00134 0.00107 1.96855 a32 1.89413 0.00058 -0.00095 0.01113 0.01018 1.90431 a33 1.96682 -0.00063 0.00014 -0.01047 -0.01033 1.95649 a34 1.98707 0.00155 0.00052 0.00375 0.00427 1.99134 a35 1.91781 -0.00015 0.00130 -0.00460 -0.00331 1.91451 a36 1.97587 0.00072 -0.00208 0.01102 0.00893 1.98480 a37 1.94199 0.00008 0.00079 -0.00493 -0.00414 1.93786 a38 1.90276 -0.00002 0.00010 -0.00009 0.00001 1.90276 a39 1.89916 0.00002 -0.00001 -0.00004 -0.00005 1.89912 a40 1.90283 0.00000 0.00009 0.00011 0.00020 1.90304 d1 -0.00256 -0.01003 -0.00106 -0.00329 -0.00435 -0.00691 d2 0.00898 -0.00460 0.00050 0.00004 0.00054 0.00952 d3 -0.01874 -0.00889 -0.00147 -0.00303 -0.00450 -0.02324 d4 3.06489 -0.00310 0.00346 -0.00116 0.00230 3.06719 d6 5.40762 0.00148 0.01793 -0.01326 0.00466 5.41228 d7 3.40672 -0.00121 0.01679 -0.02027 -0.00347 3.40324 d8 1.26781 -0.00088 0.01738 -0.02066 -0.00328 1.26452 d10 3.50190 -0.00042 -0.02463 0.03024 0.00561 3.50751 d11 1.41735 0.00330 -0.02128 0.03589 0.01461 1.43196 d12 5.60457 -0.00267 -0.02346 0.01450 -0.00896 5.59560 d13 3.14263 0.00007 -0.00019 -0.00228 -0.00247 3.14016 d14 3.14918 -0.00084 -0.00017 -0.00575 -0.00592 3.14326 d15 3.12805 0.00039 0.00003 0.00381 0.00385 3.13189 d16 3.16111 -0.00027 0.00025 -0.00265 -0.00239 3.15872 d17 3.16803 0.00079 0.00102 -0.00084 0.00018 3.16821 d18 4.24693 -0.00209 -0.03167 0.00184 -0.02983 4.21709 d19 3.41579 -0.00003 -0.00502 0.03832 0.03330 3.44910 d20 1.32725 -0.00012 -0.00543 0.04010 0.03467 1.36191 d21 5.45466 0.00018 -0.00368 0.04669 0.04301 5.49766 d22 2.86002 -0.00009 0.00591 -0.09135 -0.08544 2.77458 d23 0.80609 -0.00022 0.00578 -0.09414 -0.08836 0.71773 d24 4.94110 -0.00001 0.00666 -0.09241 -0.08575 4.85535 d25 3.12041 -0.00002 -0.00049 -0.01747 -0.01796 3.10246 d26 1.04562 0.00003 -0.00006 -0.01693 -0.01700 1.02863 d27 5.21283 -0.00013 -0.00088 -0.01871 -0.01959 5.19324 d28 3.09175 -0.00027 0.00990 -0.06483 -0.05493 3.03682 d29 1.02489 -0.00029 0.00947 -0.06299 -0.05352 0.97137 d30 5.14846 0.00000 0.01063 -0.06218 -0.05154 5.09692 d31 2.77135 0.00044 0.00878 -0.02468 -0.01590 2.75545 d32 0.71270 -0.00041 0.00955 -0.02869 -0.01914 0.69356 d33 4.83611 -0.00108 0.00773 -0.01741 -0.00968 4.82643 d34 3.18879 0.00027 0.00139 0.02198 0.02337 3.21216 d35 1.09843 0.00003 0.00185 0.01726 0.01911 1.11755 d36 5.25808 0.00011 0.00315 0.01457 0.01773 5.27581 d37 2.12675 0.00001 -0.00095 0.00944 0.00849 2.13524 d38 6.32382 0.00002 -0.00095 0.00973 0.00878 6.33260 d39 4.23604 -0.00002 -0.00090 0.00946 0.00856 4.24460 d5 6.21568 0.00105 -0.03225 0.00642 -0.02583 6.18985 d9 2.35619 -0.02555 0.00000 0.00000 0.00000 2.35619 Item Value Threshold Converged? Maximum Force 0.014380 0.002500 NO RMS Force 0.002930 0.001667 NO Maximum Displacement 0.088360 0.010000 NO RMS Displacement 0.018945 0.006667 NO Predicted change in Energy=-6.916690D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.366322( 1) 3 3 N 2 1.340299( 2) 1 121.517( 42) 4 4 C 3 1.347681( 3) 2 119.330( 43) 1 -0.396( 82) 0 5 5 C 4 1.360413( 4) 3 121.427( 44) 2 0.545( 83) 0 6 6 C 1 1.400467( 5) 2 121.169( 45) 3 -1.331( 84) 0 7 7 C 6 1.518982( 6) 1 123.076( 46) 2 175.737( 85) 0 8 8 Si 7 1.931304( 7) 6 117.592( 47) 1 354.653( 86) 0 9 9 C 8 1.893162( 8) 7 109.730( 48) 6 310.101( 87) 0 10 10 C 8 1.882617( 9) 7 108.972( 49) 6 194.991( 88) 0 11 11 C 8 1.884017( 10) 7 110.965( 50) 6 72.452( 89) 0 12 12 Si 7 1.961490( 11) 6 110.660( 51) 1 135.000( 90) 0 13 13 C 12 1.878902( 12) 7 112.887( 52) 6 200.965( 91) 0 14 14 C 12 1.891560( 13) 7 109.312( 53) 6 82.046( 92) 0 15 15 C 12 1.884294( 14) 7 108.782( 54) 6 320.605( 93) 0 16 16 C 3 1.495197( 15) 2 121.157( 55) 1 179.918( 94) 0 17 17 H 1 1.064608( 16) 2 117.955( 56) 3 180.095( 95) 0 18 18 H 2 1.068761( 17) 1 121.516( 57) 6 179.444( 96) 0 19 19 H 4 1.069496( 18) 3 116.624( 58) 2 180.981( 97) 0 20 20 H 5 1.065763( 19) 4 118.194( 59) 3 181.525( 98) 0 21 21 H 7 1.099232( 20) 6 104.145( 60) 1 241.622( 99) 0 22 22 H 9 1.088320( 21) 8 108.580( 61) 7 197.619(100) 0 23 23 H 9 1.085380( 22) 8 115.343( 62) 7 78.032(101) 0 24 24 H 9 1.088738( 23) 8 111.268( 63) 7 314.993(102) 0 25 25 H 10 1.088333( 24) 8 108.600( 64) 7 158.972(103) 0 26 26 H 10 1.088692( 25) 8 112.201( 65) 7 41.123(104) 0 27 27 H 10 1.082646( 26) 8 113.801( 66) 7 278.191(105) 0 28 28 H 11 1.088300( 27) 8 109.998( 67) 7 177.758(106) 0 29 29 H 11 1.087698( 28) 8 111.740( 68) 7 58.936(107) 0 30 30 H 11 1.087875( 29) 8 113.418( 69) 7 297.551(108) 0 31 31 H 13 1.089160( 30) 12 107.747( 70) 7 173.997(109) 0 32 32 H 13 1.085358( 31) 12 113.587( 71) 7 55.655(110) 0 33 33 H 13 1.085585( 32) 12 112.789( 72) 7 292.032(111) 0 34 34 H 14 1.088068( 33) 12 109.109( 73) 7 157.876(112) 0 35 35 H 14 1.088358( 34) 12 112.098( 74) 7 39.738(113) 0 36 36 H 14 1.086972( 35) 12 114.096( 75) 7 276.534(114) 0 37 37 H 15 1.088146( 36) 12 109.693( 76) 7 184.043(115) 0 38 38 H 15 1.086121( 37) 12 113.721( 77) 7 64.031(116) 0 39 39 H 15 1.088484( 38) 12 111.031( 78) 7 302.281(117) 0 40 40 H 16 1.079207( 39) 3 109.020( 79) 2 122.340(118) 0 41 41 H 16 1.077662( 40) 3 108.811( 80) 2 362.831(119) 0 42 42 H 16 1.079306( 41) 3 109.036( 81) 2 243.197(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.366322 3 7 0 1.142580 0.000000 2.066972 4 6 0 2.319528 -0.008117 1.410487 5 6 0 2.373570 -0.005271 0.051150 6 6 0 1.197972 0.027844 -0.724840 7 6 0 1.252519 -0.065534 -2.239968 8 14 0 -0.405381 -0.388084 -3.176591 9 6 0 -1.305132 -1.859116 -2.395198 10 6 0 -0.018506 -0.913474 -4.942530 11 6 0 -1.502384 1.143421 -3.152187 12 14 0 2.491858 1.267359 -2.971324 13 6 0 2.166662 1.651839 -4.781489 14 6 0 4.260488 0.606487 -2.856464 15 6 0 2.302819 2.869847 -1.998258 16 6 0 1.133168 0.001838 3.562138 17 1 0 -0.940380 0.001566 -0.499072 18 1 0 -0.911024 -0.012334 1.925010 19 1 0 3.203719 -0.024140 2.011961 20 1 0 3.331574 -0.037039 -0.414757 21 1 0 1.825294 -0.983871 -2.432057 22 1 0 -2.051143 -2.223009 -3.099110 23 1 0 -1.829534 -1.644530 -1.469453 24 1 0 -0.621118 -2.684379 -2.204370 25 1 0 -0.880827 -1.442175 -5.344210 26 1 0 0.823887 -1.601362 -4.991873 27 1 0 0.187256 -0.085839 -5.609466 28 1 0 -2.413730 0.957488 -3.717230 29 1 0 -1.010652 1.998548 -3.610494 30 1 0 -1.804279 1.443100 -2.150926 31 1 0 2.823997 2.470876 -5.070210 32 1 0 1.150043 1.975439 -4.980917 33 1 0 2.391405 0.815408 -5.435987 34 1 0 4.882596 1.125648 -3.582650 35 1 0 4.317438 -0.454209 -3.093540 36 1 0 4.729792 0.760566 -1.888207 37 1 0 2.931948 3.641676 -2.437049 38 1 0 2.584307 2.782062 -0.952927 39 1 0 1.276939 3.231614 -2.036898 40 1 0 1.676096 -0.860157 3.918341 41 1 0 0.112108 -0.047366 3.903272 42 1 0 1.591689 0.912597 3.915943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366322 0.000000 3 N 2.361750 1.340299 0.000000 4 C 2.714728 2.319963 1.347681 0.000000 5 C 2.374127 2.713584 2.361969 1.360413 0.000000 6 C 1.400467 2.410160 2.792500 2.412219 1.409002 7 C 2.567208 3.818170 4.308841 3.803633 2.551393 8 Si 3.225783 4.577445 5.481035 5.348906 4.276380 9 C 3.301009 4.394169 5.418355 5.572038 4.791056 10 C 5.026269 6.374667 7.163495 6.829853 5.611034 11 C 3.674350 4.897090 5.961784 6.062264 5.157895 12 Si 4.079745 5.160497 5.367604 4.566925 3.281605 13 C 5.503238 6.724476 7.118899 6.412440 5.113044 14 C 5.165169 6.029221 5.859129 4.727783 3.519791 15 C 4.187127 4.985919 5.109625 4.461221 3.531484 16 C 3.738034 2.470968 1.495197 2.457062 3.723665 17 H 1.064608 2.089022 3.305043 3.778030 3.359324 18 H 2.129737 1.068761 2.058543 3.271272 3.781528 19 H 3.783171 3.268218 2.062014 1.069496 2.129385 20 H 3.357496 3.777962 3.309387 2.087244 1.065763 21 H 3.196029 4.327515 4.655681 3.995185 2.724809 22 H 4.330524 5.393425 6.467614 6.659202 5.866906 23 H 2.865478 3.754103 4.903493 5.309107 4.760828 24 H 3.528587 4.510157 5.344238 5.373729 4.607944 25 H 5.605025 6.920040 7.816627 7.610829 6.462639 26 H 5.306783 6.608312 7.245220 6.765027 5.511906 27 H 5.613247 6.978828 7.736130 7.337053 6.068693 28 H 4.534388 5.708360 6.857194 7.044828 6.168130 29 H 4.248680 5.457501 6.392513 6.350359 5.373629 30 H 3.156651 4.208205 5.343892 5.638748 4.939771 31 H 6.307711 7.450445 7.737684 6.956962 5.706358 32 H 5.480373 6.746288 7.319505 6.793543 5.544540 33 H 5.994470 7.256385 7.649761 6.896199 5.548199 34 H 6.159725 7.042666 6.868262 5.725919 4.558365 35 H 5.330719 6.223901 6.075928 4.947413 3.724144 36 H 5.149244 5.791489 5.393513 4.157117 3.146330 37 H 5.272318 6.026919 6.062165 5.338500 4.450072 38 H 3.914918 4.449430 4.351808 3.666188 2.970153 39 H 4.027761 4.863724 5.225239 4.844307 4.004993 40 H 4.347708 3.172061 2.109995 2.725676 4.021500 41 H 3.905169 2.539868 2.106209 3.329898 4.467082 42 H 4.324455 3.141158 2.110267 2.766726 4.048511 6 7 8 9 10 6 C 0.000000 7 C 1.518982 0.000000 8 Si 2.958855 1.931304 0.000000 9 C 3.551936 3.127717 1.893162 0.000000 10 C 4.489410 3.104569 1.882617 3.006417 0.000000 11 C 3.798480 3.143757 1.884017 3.102768 3.104519 12 Si 2.873539 1.961490 3.343145 4.952161 3.865696 13 C 4.475725 3.200681 3.654092 5.484027 3.373682 14 C 3.775931 3.143176 4.781421 6.104760 4.997173 15 C 3.304430 3.126981 4.397377 5.961372 5.326425 16 C 4.287547 5.803724 6.923124 6.700621 8.630963 17 H 2.150399 2.800720 2.758108 2.681507 4.629413 18 H 3.386914 4.693697 5.140350 4.714883 6.983676 19 H 3.393494 4.678439 6.330808 6.566577 7.716125 20 H 2.156993 2.766708 4.660021 5.361078 5.700167 21 H 2.081271 1.099232 2.425944 3.250690 3.115610 22 H 4.610883 4.038194 2.466067 1.088320 3.040508 23 H 3.537948 3.547672 2.553662 1.085380 3.984536 24 H 3.585283 3.220269 2.502944 1.088738 3.316137 25 H 5.274556 4.010315 2.456772 3.008412 1.088333 26 H 4.582774 3.180484 2.505672 3.367771 1.088692 27 H 4.989392 3.533937 2.522191 3.962732 1.082646 28 H 4.781530 4.082923 2.477159 3.303031 3.277035 29 H 4.133848 3.355700 2.500128 4.055273 3.352394 30 H 3.612504 3.409974 2.522329 3.348649 4.066384 31 H 5.243529 4.112565 4.710449 6.553947 4.421533 32 H 4.680770 3.418900 3.355768 5.236186 3.116537 33 H 4.923357 3.505376 3.791475 5.483053 3.006694 34 H 4.790480 4.049588 5.515340 6.971861 5.479790 35 H 3.946413 3.205211 4.724012 5.837358 4.736042 36 H 3.789994 3.591323 5.417503 6.598491 5.888772 37 H 4.358682 4.074645 5.284284 6.943581 5.977626 38 H 3.091871 3.396901 4.892110 6.224823 6.028976 39 H 3.462928 3.303485 4.151062 5.719353 5.225191 40 H 4.751451 6.223794 7.409012 7.053115 9.021616 41 H 4.754386 6.248221 7.106923 6.705352 8.889061 42 H 4.740745 6.242356 7.482252 7.476929 9.186936 11 12 13 14 15 11 C 0.000000 12 Si 4.000254 0.000000 13 C 4.046605 1.878902 0.000000 14 C 5.795381 1.891560 3.030278 0.000000 15 C 4.334935 1.884294 3.041127 3.113163 0.000000 16 C 7.302842 6.792180 8.567773 7.165486 6.364870 17 H 2.942567 4.415260 5.542221 5.742148 4.581805 18 H 5.240553 6.098467 7.564307 7.070359 5.833334 19 H 7.083716 5.196907 7.073567 5.021555 5.026792 20 H 5.679275 2.990421 4.824695 2.690529 3.466382 21 H 4.014648 2.408973 3.547299 2.939308 3.907346 22 H 3.411277 5.730432 5.969483 6.921099 6.790143 23 H 3.272811 5.423019 6.148594 6.639220 6.142928 24 H 4.040674 5.088719 5.763337 5.923268 6.280232 25 H 3.446245 4.934284 4.379129 6.067868 6.318586 26 H 4.041017 3.885139 3.525710 4.609208 5.580384 27 H 3.225552 3.755279 2.761000 4.964831 5.123720 28 H 1.088300 4.971638 4.753395 6.738643 5.371947 29 H 1.087698 3.634660 3.403933 5.503755 3.786497 30 H 1.087875 4.377297 4.767789 6.162720 4.350536 31 H 4.915131 2.442149 1.089160 3.231118 3.141288 32 H 3.327443 2.517996 1.085358 4.007767 3.320408 33 H 4.526028 2.507770 1.085585 3.192343 4.005814 34 H 6.399499 2.471726 3.015027 1.088068 3.493963 35 H 6.035411 2.512265 3.451151 1.088358 4.038277 36 H 6.370576 2.537387 3.966747 1.086972 3.217356 37 H 5.139650 2.473159 3.168834 3.339656 1.088146 38 H 4.921679 2.525233 4.013691 3.341581 1.086121 39 H 3.650897 2.491481 3.289388 4.057653 1.088484 40 H 8.006836 7.256671 9.068507 7.397845 7.022240 41 H 7.335125 7.392684 9.084798 7.958054 6.938112 42 H 7.719133 6.954898 8.747707 7.285718 6.270112 16 17 18 19 20 16 C 0.000000 17 H 4.559937 0.000000 18 H 2.618990 2.424299 0.000000 19 H 2.586679 4.845566 4.115679 0.000000 20 H 4.544249 4.272961 4.845076 2.430118 0.000000 21 H 6.114004 3.515178 5.235967 4.750835 2.689771 22 H 7.711161 3.597600 5.606133 7.653211 6.399833 23 H 6.066715 2.107573 3.876867 6.330841 5.507581 24 H 6.598931 3.197542 4.927032 6.283605 5.082804 25 H 9.244695 5.056016 7.408570 8.532736 6.634624 26 H 8.708445 5.085989 7.306038 7.563393 5.448449 27 H 9.220670 5.234055 7.614456 8.196889 6.072406 28 H 8.153707 3.666209 5.918914 8.083499 6.701040 29 H 7.747869 3.697814 5.890278 7.311922 5.762924 30 H 6.583687 2.356473 4.419213 6.675513 5.619794 31 H 9.136328 6.415865 8.309621 7.518406 5.312299 32 H 8.768077 5.324752 7.476033 7.557529 5.446005 33 H 9.122024 6.011345 8.110208 7.539007 5.179125 34 H 8.146727 6.684240 8.074364 5.953176 3.713901 35 H 7.392267 5.880786 7.260710 5.243231 2.884760 36 H 6.574012 5.886988 6.852503 4.260982 2.182256 37 H 7.243914 5.656950 6.866424 5.771114 4.216908 38 H 5.497387 4.512268 5.320574 4.129044 2.965699 39 H 6.465395 4.208874 5.568401 5.541270 4.187716 40 H 1.079207 5.205963 3.374221 2.582023 4.711037 41 H 1.077662 4.526672 2.227454 3.624315 5.386134 42 H 1.079306 5.170465 3.329097 2.664820 4.762769 21 22 23 24 25 21 H 0.000000 22 H 4.123977 0.000000 23 H 3.836775 1.743425 0.000000 24 H 2.988060 1.748826 1.755466 0.000000 25 H 4.001721 2.649493 3.994337 3.386608 0.000000 26 H 2.817227 3.497827 4.410210 3.321315 1.748008 27 H 3.685858 3.984948 4.861755 4.358963 1.746657 28 H 4.836307 3.260230 3.487733 4.331905 3.279518 29 H 4.280903 4.377863 4.304259 4.904970 3.855022 30 H 4.375275 3.794780 3.162041 4.294044 4.401663 31 H 4.460105 7.048743 7.180346 6.830704 5.395625 32 H 3.963605 5.604976 5.857682 5.706148 3.992055 33 H 3.547038 5.867641 6.292934 5.636236 3.976508 34 H 3.888576 7.715183 7.562551 6.834239 6.550867 35 H 2.632277 6.609653 6.468368 5.491231 5.750092 36 H 3.431463 7.506603 6.998900 6.371800 6.948026 37 H 4.756090 7.724251 7.179967 7.259297 6.988160 38 H 4.116574 7.151520 6.272440 6.459322 7.009615 39 H 4.269327 6.477448 5.809384 6.215275 6.118706 40 H 6.353355 8.061904 6.475570 6.789151 9.626601 41 H 6.629362 7.645026 5.931870 6.692888 9.404644 42 H 6.629349 8.503717 6.873583 7.435925 9.869585 26 27 28 29 30 26 H 0.000000 27 H 1.755998 0.000000 28 H 4.319096 3.381452 0.000000 29 H 4.270023 3.126586 1.750379 0.000000 30 H 4.924123 4.273800 1.749445 1.751773 0.000000 31 H 4.537588 3.712141 5.617355 4.130181 5.567718 32 H 3.591658 2.360275 3.915815 2.558749 4.125562 33 H 2.914641 2.387596 5.105256 4.038099 5.365575 34 H 5.088774 5.255654 7.299504 5.957609 6.845795 35 H 4.138180 4.850152 6.905831 5.888277 6.477942 36 H 5.519741 5.932857 7.376585 6.119769 6.574874 37 H 6.201653 5.611767 6.117189 4.429553 5.229479 38 H 6.215028 5.971102 5.995900 4.538754 4.742121 39 H 5.682851 4.995612 4.649323 3.038047 3.564504 40 H 8.981512 9.674467 8.850562 8.489651 7.365732 41 H 9.057877 9.513112 8.090837 7.867849 6.522833 42 H 9.287556 9.680016 8.620366 8.037333 6.972871 31 32 33 34 35 31 H 0.000000 32 H 1.748014 0.000000 33 H 1.749715 1.758903 0.000000 34 H 2.874075 4.075444 3.120439 0.000000 35 H 3.833238 4.415628 3.287642 1.747735 0.000000 36 H 4.084404 4.884196 4.249448 1.740049 1.760267 37 H 2.883741 3.524599 4.156153 3.383464 4.373424 38 H 4.135977 4.351144 4.899262 3.865396 4.249637 39 H 3.488995 3.203330 4.316699 4.452550 4.893507 40 H 9.654403 9.354899 9.530092 8.395828 7.503863 41 H 9.706661 9.170489 9.652012 8.953912 8.173475 42 H 9.203138 8.970997 9.386564 8.191725 7.643999 36 37 38 39 40 36 H 0.000000 37 H 3.440097 0.000000 38 H 3.092621 1.749974 0.000000 39 H 4.248574 1.751379 1.756787 0.000000 40 H 6.757796 7.888894 6.149785 7.236490 0.000000 41 H 7.450972 7.858766 6.140041 6.884342 1.762644 42 H 6.599921 7.043058 5.309057 6.396344 1.774764 41 42 41 H 0.000000 42 H 1.763760 0.000000 Interatomic angles: C1-C2-N3=121.5173 C2-N3-C4=119.3299 N3-C4-C5=121.4272 C2-C1-C6=121.1694 C1-C6-C7=123.0761 C6-C7-Si8=117.5924 C7-Si8-C9=109.7299 C7-Si8-C10=108.9725 C9-Si8-C10=105.5443 C7-Si8-C11=110.9648 C9-Si8-C11=110.4604 C10-Si8-C11=111.0182 C6-C7-Si12=110.6603 Si8-C7-Si12=118.3629 C7-Si12-C13=112.8869 C7-Si12-C14=109.3124 C13-Si12-C14=106.9672 C7-Si12-C15=108.782 C13-Si12-C15=107.8259 C14-Si12-C15=111.074 C2-N3-C16=121.1566 C4-N3-C16=119.5127 C2-C1-H17=117.9554 C6-C1-H17=120.8595 C1-C2-H18=121.5165 N3-C2-H18=116.9619 N3-C4-H19=116.6242 C5-C4-H19=121.947 C4-C5-H20=118.1939 C6-C7-H21=104.1449 Si8-C7-H21=102.887 Si12-C7-H21= 99.9808 Si8-C9-H22=108.58 Si8-C9-H23=115.3433 H22-C9-H23=106.6533 Si8-C9-H24=111.2684 H22-C9-H24=106.8924 H23-C9-H24=107.6927 Si8-C10-H25=108.5996 Si8-C10-H26=112.2009 H25-C10-H26=106.8224 Si8-C10-H27=113.801 H25-C10-H27=107.133 H26-C10-H27=107.9412 Si8-C11-H28=109.998 Si8-C11-H29=111.7396 H28-C11-H29=107.1052 Si8-C11-H30=113.418 H28-C11-H30=107.0099 H29-C11-H30=107.2592 Si12-C13-H31=107.7468 Si12-C13-H32=113.5875 H31-C13-H32=107.0009 Si12-C13-H33=112.7895 H31-C13-H33=107.1356 H32-C13-H33=108.2314 Si12-C14-H34=109.1091 Si12-C14-H35=112.0984 H34-C14-H35=106.8409 Si12-C14-H36=114.0956 H34-C14-H36=106.2617 H35-C14-H36=108.0347 Si12-C15-H37=109.6931 Si12-C15-H38=113.7207 H37-C15-H38=107.1928 Si12-C15-H39=111.0311 H37-C15-H39=107.1488 H38-C15-H39=107.7757 N3-C16-H40=109.0204 N3-C16-H41=108.8113 H40-C16-H41=109.6156 N3-C16-H42=109.0361 H40-C16-H42=110.6145 H41-C16-H42=109.711 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.559976 -1.111856 0.341872 2 6 0 2.920982 -1.120556 0.461963 3 7 0 3.670202 -0.102499 0.016282 4 6 0 3.069726 0.951333 -0.571179 5 6 0 1.717888 1.009621 -0.712110 6 6 0 0.889627 -0.022728 -0.228864 7 6 0 -0.610076 -0.005929 -0.469519 8 14 0 -1.593027 -1.627568 -0.103421 9 6 0 -0.743518 -3.094097 -0.947039 10 6 0 -3.294885 -1.504521 -0.898898 11 6 0 -1.734103 -1.926123 1.751433 12 14 0 -1.384022 1.702549 0.104551 13 6 0 -3.230899 1.594600 0.432674 14 6 0 -1.140092 2.989731 -1.259875 15 6 0 -0.544747 2.242179 1.702981 16 6 0 5.158990 -0.119624 0.153516 17 1 0 1.020509 -1.949544 0.716897 18 1 0 3.437532 -1.944910 0.904531 19 1 0 3.709770 1.731634 -0.925149 20 1 0 1.299212 1.855750 -1.206708 21 1 0 -0.706065 0.098137 -1.559596 22 1 0 -1.450588 -3.919597 -1.002200 23 1 0 0.138810 -3.473544 -0.441505 24 1 0 -0.460143 -2.851391 -1.969851 25 1 0 -3.693624 -2.509569 -1.022819 26 1 0 -3.254055 -1.057257 -1.890632 27 1 0 -4.012749 -0.946858 -0.310846 28 1 0 -2.323762 -2.821067 1.940572 29 1 0 -2.233396 -1.101603 2.255376 30 1 0 -0.773016 -2.068959 2.240699 31 1 0 -3.551094 2.550139 0.845820 32 1 0 -3.499731 0.830462 1.155048 33 1 0 -3.809334 1.426694 -0.470496 34 1 0 -1.874892 3.782732 -1.136948 35 1 0 -1.293255 2.568943 -2.251844 36 1 0 -0.166216 3.472302 -1.245729 37 1 0 -1.012115 3.152370 2.073362 38 1 0 0.515812 2.448265 1.591609 39 1 0 -0.656726 1.485760 2.477634 40 1 0 5.603548 -0.020621 -0.824877 41 1 0 5.456688 -1.057516 0.592936 42 1 0 5.462939 0.694828 0.793192 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5529284 0.3059610 0.2304677 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1419.8775395521 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.66308827 A.U. after 12 cycles Convg = 0.8090D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000706100 0.011410883 -0.000531428 2 6 -0.000090235 -0.000541537 -0.000050323 3 7 0.000217656 0.000053232 -0.000087369 4 6 0.000092176 0.000066381 0.000256258 5 6 -0.000148980 0.001227770 -0.000849791 6 6 -0.002834830 -0.014978966 0.001092641 7 6 0.008586274 -0.000826615 0.000443555 8 14 0.000442759 0.000405229 -0.000847868 9 6 -0.000396230 -0.000085136 0.000104136 10 6 -0.000176332 -0.000603544 0.000074678 11 6 -0.000096338 -0.000046365 -0.000028261 12 14 -0.004844871 0.005078007 -0.000775391 13 6 -0.000357884 0.000070080 -0.000150685 14 6 -0.000273476 -0.000189473 0.000970502 15 6 -0.000088694 -0.000193289 -0.000005279 16 6 -0.000001017 0.000004838 0.000018241 17 1 0.000762953 0.000331517 0.001068427 18 1 0.000008512 0.000213738 0.000015000 19 1 -0.000007784 -0.000203600 -0.000015904 20 1 0.000803314 0.000009639 -0.000740298 21 1 -0.000811010 -0.000629868 0.000454769 22 1 0.000036116 -0.000020103 -0.000055070 23 1 -0.000121465 -0.000593334 -0.000474659 24 1 -0.000064240 -0.000031924 -0.000004182 25 1 0.000050344 -0.000033024 -0.000027971 26 1 -0.000011523 0.000071463 -0.000079618 27 1 0.000077824 0.000105761 0.000013801 28 1 0.000010493 -0.000008385 -0.000059406 29 1 0.000040910 -0.000024701 0.000064040 30 1 0.000046220 0.000116583 -0.000082513 31 1 0.000156899 -0.000134588 0.000013443 32 1 0.000187855 0.000157937 -0.000062941 33 1 -0.000183644 -0.000076557 -0.000029774 34 1 -0.000397887 0.000267190 -0.000224103 35 1 0.000241100 0.000018773 -0.000152564 36 1 -0.000300926 -0.000124736 0.000374175 37 1 -0.000002063 -0.000019072 0.000081475 38 1 0.000107501 -0.000252943 0.000306807 39 1 0.000052897 -0.000001418 0.000001541 40 1 0.000004922 0.000008962 -0.000001743 41 1 -0.000009489 0.000004595 -0.000006534 42 1 -0.000001711 -0.000003401 -0.000009814 ------------------------------------------------------------------- Cartesian Forces: Max 0.014978966 RMS 0.001993334 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.001472( 1) 3 N 2 0.000058( 2) 1 -0.005550( 42) 4 C 3 0.001296( 3) 2 -0.001222( 43) 1 0.005332( 82) 0 5 C 4 0.001617( 4) 3 0.000858( 44) 2 0.002728( 83) 0 6 C 1 -0.001525( 5) 2 -0.008975( 45) 3 0.004245( 84) 0 7 C 6 0.000078( 6) 1 0.010671( 46) 2 0.000844( 85) 0 8 Si 7 0.000944( 7) 6 0.006891( 47) 1 -0.001548( 86) 0 9 C 8 0.000650( 8) 7 0.002788( 48) 6 -0.002440( 87) 0 10 C 8 0.000134( 9) 7 0.000254( 49) 6 0.001176( 88) 0 11 C 8 0.000028( 10) 7 0.000116( 50) 6 0.000597( 89) 0 12 Si 7 -0.000607( 11) 6 -0.005754( 51) 1 -0.023932( 90) 0 13 C 12 0.000259( 12) 7 -0.000194( 52) 6 0.000585( 91) 0 14 C 12 -0.000615( 13) 7 -0.001353( 53) 6 -0.002733( 92) 0 15 C 12 -0.000205( 14) 7 -0.001614( 54) 6 0.001856( 93) 0 16 C 3 0.000000( 15) 2 -0.000027( 55) 1 -0.000050( 94) 0 17 H 1 -0.001174( 16) 2 -0.001180( 56) 3 0.000591( 95) 0 18 H 2 -0.000002( 17) 1 0.000038( 57) 6 -0.000368( 96) 0 19 H 4 -0.000012( 18) 3 0.000017( 58) 2 0.000368( 97) 0 20 H 5 0.001045( 19) 4 0.000635( 59) 3 -0.000062( 98) 0 21 H 7 0.000024( 20) 6 -0.000964( 60) 1 0.002060( 99) 0 22 H 9 0.000018( 21) 8 -0.000065( 61) 7 0.000114( 100) 0 23 H 9 -0.000463( 22) 8 0.001183( 62) 7 0.000392( 101) 0 24 H 9 -0.000017( 23) 8 0.000132( 63) 7 -0.000053( 102) 0 25 H 10 -0.000014( 24) 8 0.000109( 64) 7 -0.000074( 103) 0 26 H 10 -0.000050( 25) 8 0.000159( 65) 7 -0.000106( 104) 0 27 H 10 0.000087( 26) 8 -0.000138( 66) 7 0.000136( 105) 0 28 H 11 0.000023( 27) 8 -0.000048( 67) 7 -0.000099( 106) 0 29 H 11 -0.000028( 28) 8 -0.000072( 68) 7 -0.000126( 107) 0 30 H 11 -0.000057( 29) 8 0.000200( 69) 7 0.000187( 108) 0 31 H 13 -0.000010( 30) 12 -0.000140( 70) 7 0.000383( 109) 0 32 H 13 -0.000117( 31) 12 0.000240( 71) 7 0.000360( 110) 0 33 H 13 0.000039( 32) 12 0.000066( 72) 7 0.000368( 111) 0 34 H 14 0.000050( 33) 12 -0.001078( 73) 7 -0.000103( 112) 0 35 H 14 0.000028( 34) 12 0.000442( 74) 7 0.000355( 113) 0 36 H 14 0.000186( 35) 12 -0.000655( 75) 7 0.000622( 114) 0 37 H 15 -0.000048( 36) 12 0.000092( 76) 7 -0.000101( 115) 0 38 H 15 0.000344( 37) 12 -0.000461( 77) 7 -0.000063( 116) 0 39 H 15 -0.000050( 38) 12 0.000027( 78) 7 -0.000018( 117) 0 40 H 16 -0.000005( 39) 3 0.000000( 79) 2 0.000017( 118) 0 41 H 16 0.000007( 40) 3 -0.000019( 80) 2 -0.000010( 119) 0 42 H 16 -0.000007( 41) 3 -0.000016( 81) 2 0.000000( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.023931614 RMS 0.002879998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 4 out of a maximum of 130 on scan point 5 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 2 3 4 Trust test= 2.37D-01 RLast= 2.08D-01 DXMaxT set to 1.41D-01 Eigenvalues --- 0.00021 0.00057 0.00318 0.00355 0.00476 Eigenvalues --- 0.00533 0.00676 0.01348 0.03022 0.03620 Eigenvalues --- 0.04123 0.06635 0.07613 0.07731 0.07838 Eigenvalues --- 0.07889 0.07926 0.07978 0.08082 0.08162 Eigenvalues --- 0.08201 0.08437 0.08596 0.08747 0.09104 Eigenvalues --- 0.09738 0.10358 0.12087 0.12240 0.15624 Eigenvalues --- 0.16776 0.17282 0.17777 0.18314 0.18323 Eigenvalues --- 0.18606 0.19053 0.19517 0.19760 0.20047 Eigenvalues --- 0.20355 0.20483 0.20661 0.21761 0.22058 Eigenvalues --- 0.23022 0.23328 0.24252 0.25744 0.28212 Eigenvalues --- 0.29666 0.29924 0.30165 0.30269 0.30962 Eigenvalues --- 0.31093 0.31360 0.31663 0.31881 0.32299 Eigenvalues --- 0.32448 0.32595 0.32761 0.33208 0.33480 Eigenvalues --- 0.33683 0.33740 0.34125 0.34375 0.34825 Eigenvalues --- 0.35095 0.35142 0.35255 0.36398 0.37293 Eigenvalues --- 0.37640 0.38262 0.38301 0.38347 0.38397 Eigenvalues --- 0.38410 0.38468 0.38508 0.38514 0.38558 Eigenvalues --- 0.38596 0.38749 0.38834 0.39024 0.39164 Eigenvalues --- 0.39291 0.39365 0.39489 0.39705 0.40192 Eigenvalues --- 0.40636 0.40868 0.41151 0.41246 0.41317 Eigenvalues --- 0.41620 0.43447 0.43754 0.44563 0.46565 Eigenvalues --- 0.47309 0.48270 0.49097 0.51799 0.54231 Eigenvalues --- 0.56379 0.58082 0.61466 0.64632 0.71616 Eigenvalues --- 0.79949 2.04182 3.43752 24.157911000.00000 RFO step: Lambda=-1.02402678D-04. Quartic linear search produced a step of -0.42596. Maximum step size ( 0.141) exceeded in Quadratic search. -- Step size scaled by 0.500 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.58197 -0.00147 0.00069 0.00054 0.00123 2.58321 r2 2.53280 0.00006 -0.00024 -0.00050 -0.00073 2.53206 r3 2.54675 0.00130 0.00055 0.00023 0.00078 2.54752 r4 2.57081 0.00162 -0.00027 -0.00029 -0.00056 2.57025 r5 2.64650 -0.00152 -0.00164 -0.00080 -0.00245 2.64405 r6 2.87046 0.00008 0.00083 0.00080 0.00162 2.87208 r7 3.64964 0.00094 0.00135 -0.00008 0.00127 3.65090 r8 3.57756 0.00065 0.00087 0.00112 0.00198 3.57954 r9 3.55763 0.00013 -0.00034 0.00149 0.00115 3.55878 r10 3.56028 0.00003 -0.00018 -0.00084 -0.00102 3.55925 r11 3.70668 -0.00061 -0.00077 0.00083 0.00006 3.70674 r12 3.55061 0.00026 -0.00007 0.00039 0.00033 3.55094 r13 3.57453 -0.00062 0.00028 -0.00109 -0.00080 3.57373 r14 3.56080 -0.00021 -0.00047 0.00033 -0.00015 3.56065 r15 2.82551 0.00000 0.00009 -0.00001 0.00008 2.82560 r16 2.01182 -0.00117 -0.00095 -0.00070 -0.00165 2.01017 r17 2.01966 0.00000 0.00000 0.00001 0.00001 2.01967 r18 2.02105 -0.00001 -0.00002 -0.00004 -0.00006 2.02099 r19 2.01400 0.00105 0.00122 0.00029 0.00151 2.01551 r20 2.07725 0.00002 -0.00029 -0.00029 -0.00058 2.07667 r21 2.05663 0.00002 0.00031 0.00000 0.00031 2.05694 r22 2.05107 -0.00046 -0.00069 -0.00019 -0.00088 2.05019 r23 2.05742 -0.00002 0.00005 0.00008 0.00013 2.05755 r24 2.05665 -0.00001 0.00009 -0.00026 -0.00016 2.05649 r25 2.05733 -0.00005 -0.00001 -0.00007 -0.00009 2.05724 r26 2.04590 0.00009 -0.00003 0.00049 0.00046 2.04637 r27 2.05659 0.00002 -0.00009 0.00000 -0.00008 2.05651 r28 2.05545 -0.00003 -0.00011 -0.00021 -0.00033 2.05513 r29 2.05579 -0.00006 0.00007 0.00022 0.00028 2.05607 r30 2.05821 -0.00001 0.00006 -0.00005 0.00002 2.05823 r31 2.05103 -0.00012 0.00002 -0.00019 -0.00016 2.05087 r32 2.05146 0.00004 -0.00023 0.00011 -0.00012 2.05134 r33 2.05615 0.00005 0.00014 0.00029 0.00043 2.05658 r34 2.05670 0.00003 -0.00003 -0.00015 -0.00018 2.05652 r35 2.05408 0.00019 0.00007 -0.00024 -0.00017 2.05391 r36 2.05630 -0.00005 -0.00011 -0.00003 -0.00014 2.05615 r37 2.05247 0.00034 0.00057 0.00021 0.00078 2.05325 r38 2.05694 -0.00005 -0.00023 -0.00025 -0.00048 2.05646 r39 2.03940 -0.00001 0.00001 -0.00009 -0.00009 2.03932 r40 2.03649 0.00001 0.00000 0.00002 0.00002 2.03650 r41 2.03959 -0.00001 -0.00003 0.00007 0.00005 2.03964 a1 2.12088 -0.00555 0.00068 0.00043 0.00111 2.12198 a2 2.08270 -0.00122 0.00048 -0.00007 0.00041 2.08311 a3 2.11931 0.00086 -0.00088 -0.00054 -0.00142 2.11788 a4 2.11481 -0.00897 -0.00142 -0.00008 -0.00150 2.11331 a5 2.14808 0.01067 0.01048 0.00528 0.01576 2.16385 a6 2.05238 0.00689 0.00549 0.00820 0.01369 2.06606 a7 1.91515 0.00279 0.00604 0.00076 0.00679 1.92194 a8 1.90193 0.00025 0.00000 -0.00421 -0.00421 1.89772 a9 1.93670 0.00012 -0.00117 0.00202 0.00085 1.93755 a10 1.93139 -0.00575 -0.01145 -0.00126 -0.01271 1.91867 a11 1.97025 -0.00019 0.00447 -0.00066 0.00381 1.97406 a12 1.90786 -0.00135 -0.00107 0.00428 0.00321 1.91107 a13 1.89860 -0.00161 -0.00484 -0.00186 -0.00670 1.89191 a14 2.11458 -0.00003 -0.00012 -0.00003 -0.00015 2.11443 a15 2.05871 -0.00118 -0.00098 -0.00121 -0.00219 2.05652 a16 2.12086 0.00004 -0.00043 -0.00042 -0.00085 2.12001 a17 2.03548 0.00002 0.00004 0.00017 0.00021 2.03569 a18 2.06287 0.00063 0.00125 0.00004 0.00129 2.06417 a19 1.81767 -0.00096 -0.00167 -0.00206 -0.00373 1.81394 a20 1.89508 -0.00006 -0.00381 -0.00061 -0.00442 1.89066 a21 2.01312 0.00118 0.00604 0.00238 0.00842 2.02154 a22 1.94200 0.00013 -0.00099 -0.00030 -0.00130 1.94070 a23 1.89542 0.00011 -0.00115 0.00107 -0.00008 1.89534 a24 1.95827 0.00016 -0.00086 0.00221 0.00135 1.95963 a25 1.98620 -0.00014 0.00157 -0.00263 -0.00106 1.98514 a26 1.91983 -0.00005 0.00056 0.00016 0.00073 1.92055 a27 1.95022 -0.00007 -0.00029 0.00050 0.00021 1.95043 a28 1.97952 0.00020 -0.00060 -0.00160 -0.00220 1.97732 a29 1.88054 -0.00014 -0.00049 0.00009 -0.00041 1.88013 a30 1.98248 0.00024 0.00075 0.00022 0.00097 1.98345 a31 1.96855 0.00007 -0.00045 -0.00006 -0.00051 1.96803 a32 1.90431 -0.00108 -0.00434 -0.00347 -0.00781 1.89650 a33 1.95649 0.00044 0.00440 0.00191 0.00631 1.96279 a34 1.99134 -0.00065 -0.00182 0.00078 -0.00104 1.99031 a35 1.91451 0.00009 0.00141 0.00016 0.00157 1.91608 a36 1.98480 -0.00046 -0.00381 -0.00189 -0.00569 1.97911 a37 1.93786 0.00003 0.00176 0.00193 0.00369 1.94155 a38 1.90276 0.00000 0.00000 -0.00021 -0.00021 1.90255 a39 1.89912 -0.00002 0.00002 0.00003 0.00005 1.89916 a40 1.90304 -0.00002 -0.00009 0.00011 0.00002 1.90306 d1 -0.00691 0.00533 0.00185 0.00030 0.00215 -0.00476 d2 0.00952 0.00273 -0.00023 0.00057 0.00034 0.00986 d3 -0.02324 0.00425 0.00192 -0.00072 0.00120 -0.02204 d4 3.06719 0.00084 -0.00098 0.00041 -0.00057 3.06661 d6 5.41228 -0.00244 -0.00199 -0.00556 -0.00754 5.40474 d7 3.40324 0.00118 0.00148 -0.00081 0.00067 3.40391 d8 1.26452 0.00060 0.00140 -0.00144 -0.00004 1.26448 d10 3.50751 0.00059 -0.00239 -0.00118 -0.00357 3.50393 d11 1.43196 -0.00273 -0.00623 -0.00462 -0.01085 1.42112 d12 5.59560 0.00186 0.00382 -0.00066 0.00316 5.59876 d13 3.14016 -0.00005 0.00105 -0.00266 -0.00161 3.13855 d14 3.14326 0.00059 0.00252 -0.00034 0.00219 3.14544 d15 3.13189 -0.00037 -0.00164 -0.00079 -0.00243 3.12946 d16 3.15872 0.00037 0.00102 0.00103 0.00205 3.16077 d17 3.16821 -0.00006 -0.00008 0.00083 0.00076 3.16896 d18 4.21709 0.00206 0.01271 0.00581 0.01852 4.23562 d19 3.44910 0.00011 -0.01419 0.01917 0.00499 3.45408 d20 1.36191 0.00039 -0.01477 0.01896 0.00420 1.36611 d21 5.49766 -0.00005 -0.01832 0.01783 -0.00049 5.49717 d22 2.77458 -0.00007 0.03639 -0.06545 -0.02906 2.74552 d23 0.71773 -0.00011 0.03764 -0.06744 -0.02980 0.68793 d24 4.85535 0.00014 0.03653 -0.06627 -0.02974 4.82561 d25 3.10246 -0.00010 0.00765 -0.01759 -0.00994 3.09252 d26 1.02863 -0.00013 0.00724 -0.01821 -0.01097 1.01766 d27 5.19324 0.00019 0.00834 -0.01760 -0.00926 5.18399 d28 3.03682 0.00038 0.02340 0.01243 0.03583 3.07265 d29 0.97137 0.00036 0.02280 0.01223 0.03502 1.00639 d30 5.09692 0.00037 0.02195 0.01279 0.03474 5.13166 d31 2.75545 -0.00010 0.00677 0.00949 0.01627 2.77172 d32 0.69356 0.00036 0.00815 0.01001 0.01816 0.71172 d33 4.82643 0.00062 0.00412 0.00788 0.01201 4.83844 d34 3.21216 -0.00010 -0.00996 0.01223 0.00228 3.21444 d35 1.11755 -0.00006 -0.00814 0.01358 0.00544 1.12298 d36 5.27581 -0.00002 -0.00755 0.01369 0.00614 5.28195 d37 2.13524 0.00002 -0.00362 0.03342 0.02980 2.16504 d38 6.33260 -0.00001 -0.00374 0.03427 0.03053 6.36313 d39 4.24460 0.00000 -0.00365 0.03330 0.02965 4.27425 d5 6.18985 -0.00155 0.01100 0.00199 0.01300 6.20285 d9 2.35619 -0.02393 0.00000 0.00000 0.00000 2.35619 Item Value Threshold Converged? Maximum Force 0.010671 0.002500 NO RMS Force 0.001884 0.001667 NO Maximum Displacement 0.035830 0.010000 NO RMS Displacement 0.009985 0.006667 NO Predicted change in Energy=-3.530716D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.366974( 1) 3 3 N 2 1.339910( 2) 1 121.581( 42) 4 4 C 3 1.348092( 3) 2 119.353( 43) 1 -0.273( 82) 0 5 5 C 4 1.360118( 4) 3 121.346( 44) 2 0.565( 83) 0 6 6 C 1 1.399171( 5) 2 121.084( 45) 3 -1.263( 84) 0 7 7 C 6 1.519840( 6) 1 123.979( 46) 2 175.704( 85) 0 8 8 Si 7 1.931975( 7) 6 118.377( 47) 1 355.397( 86) 0 9 9 C 8 1.894211( 8) 7 110.119( 48) 6 309.669( 87) 0 10 10 C 8 1.883224( 9) 7 108.731( 49) 6 195.030( 88) 0 11 11 C 8 1.883474( 10) 7 111.014( 50) 6 72.450( 89) 0 12 12 Si 7 1.961522( 11) 6 109.932( 51) 1 135.000( 90) 0 13 13 C 12 1.879074( 12) 7 113.105( 52) 6 200.761( 91) 0 14 14 C 12 1.891134( 13) 7 109.496( 53) 6 81.424( 92) 0 15 15 C 12 1.884217( 14) 7 108.398( 54) 6 320.785( 93) 0 16 16 C 3 1.495242( 15) 2 121.148( 55) 1 179.826( 94) 0 17 17 H 1 1.063735( 16) 2 117.830( 56) 3 180.221( 95) 0 18 18 H 2 1.068766( 17) 1 121.468( 57) 6 179.305( 96) 0 19 19 H 4 1.069462( 18) 3 116.636( 58) 2 181.099( 97) 0 20 20 H 5 1.066561( 19) 4 118.268( 59) 3 181.568( 98) 0 21 21 H 7 1.098925( 20) 6 103.931( 60) 1 242.683( 99) 0 22 22 H 9 1.088485( 21) 8 108.327( 61) 7 197.904(100) 0 23 23 H 9 1.084913( 22) 8 115.826( 62) 7 78.272(101) 0 24 24 H 9 1.088807( 23) 8 111.194( 63) 7 314.965(102) 0 25 25 H 10 1.088248( 24) 8 108.595( 64) 7 157.307(103) 0 26 26 H 10 1.088646( 25) 8 112.278( 65) 7 39.415(104) 0 27 27 H 10 1.082890( 26) 8 113.740( 66) 7 276.487(105) 0 28 28 H 11 1.088256( 27) 8 110.040( 67) 7 177.188(106) 0 29 29 H 11 1.087526( 28) 8 111.752( 68) 7 58.308(107) 0 30 30 H 11 1.088025( 29) 8 113.292( 69) 7 297.021(108) 0 31 31 H 13 1.089170( 30) 12 107.724( 70) 7 176.050(109) 0 32 32 H 13 1.085272( 31) 12 113.643( 71) 7 57.662(110) 0 33 33 H 13 1.085521( 32) 12 112.760( 72) 7 294.023(111) 0 34 34 H 14 1.088296( 33) 12 108.662( 73) 7 158.808(112) 0 35 35 H 14 1.088263( 34) 12 112.460( 74) 7 40.778(113) 0 36 36 H 14 1.086882( 35) 12 114.036( 75) 7 277.222(114) 0 37 37 H 15 1.088070( 36) 12 109.783( 76) 7 184.174(115) 0 38 38 H 15 1.086533( 37) 12 113.394( 77) 7 64.342(116) 0 39 39 H 15 1.088232( 38) 12 111.243( 78) 7 302.633(117) 0 40 40 H 16 1.079160( 39) 3 109.008( 79) 2 124.048(118) 0 41 41 H 16 1.077670( 40) 3 108.814( 80) 2 364.581(119) 0 42 42 H 16 1.079331( 41) 3 109.037( 81) 2 244.896(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.366974 3 7 0 1.141473 0.000000 2.068685 4 6 0 2.319781 -0.005592 1.413772 5 6 0 2.373933 0.000217 0.054746 6 6 0 1.197979 0.026410 -0.722378 7 6 0 1.278643 -0.066245 -2.237245 8 14 0 -0.353190 -0.366286 -3.227005 9 6 0 -1.297767 -1.836388 -2.495834 10 6 0 0.090737 -0.891891 -4.980060 11 6 0 -1.432961 1.176936 -3.232932 12 14 0 2.534737 1.275076 -2.923286 13 6 0 2.264826 1.677610 -4.738784 14 6 0 4.303638 0.627821 -2.754644 15 6 0 2.313869 2.860199 -1.928865 16 6 0 1.130184 0.003895 3.563878 17 1 0 -0.940691 0.003623 -0.496606 18 1 0 -0.911543 -0.009035 1.924888 19 1 0 3.203154 -0.023683 2.016327 20 1 0 3.332100 -0.030337 -0.412731 21 1 0 1.838043 -0.995076 -2.416083 22 1 0 -2.018492 -2.181821 -3.234773 23 1 0 -1.857083 -1.634650 -1.588362 24 1 0 -0.629794 -2.672014 -2.293247 25 1 0 -0.751565 -1.435846 -5.403054 26 1 0 0.945430 -1.565709 -5.004959 27 1 0 0.300690 -0.062500 -5.643899 28 1 0 -2.323240 1.006838 -3.835237 29 1 0 -0.913799 2.030414 -3.662765 30 1 0 -1.769565 1.470306 -2.240747 31 1 0 2.955696 2.475504 -5.007769 32 1 0 1.264536 2.034986 -4.961311 33 1 0 2.478079 0.836913 -5.391553 34 1 0 4.940840 1.170565 -3.450195 35 1 0 4.386454 -0.426960 -3.009389 36 1 0 4.735629 0.772067 -1.767786 37 1 0 2.948192 3.643478 -2.338749 38 1 0 2.575669 2.751475 -0.879964 39 1 0 1.287462 3.218105 -1.980253 40 1 0 1.697427 -0.841489 3.921858 41 1 0 0.110628 -0.075063 3.903944 42 1 0 1.561855 0.928047 3.916804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366974 0.000000 3 N 2.362714 1.339910 0.000000 4 C 2.716646 2.320260 1.348092 0.000000 5 C 2.374564 2.712471 2.361124 1.360118 0.000000 6 C 1.399171 2.408577 2.791759 2.413007 1.409778 7 C 2.577708 3.824880 4.308623 3.797048 2.541121 8 Si 3.266875 4.622072 5.514754 5.367652 4.282688 9 C 3.359421 4.469654 5.491543 5.632361 4.833214 10 C 5.060109 6.410035 7.182222 6.829001 5.599831 11 C 3.726983 4.959606 6.009994 6.088785 5.165843 12 Si 4.073857 5.143641 5.337301 4.527294 3.243424 13 C 5.513609 6.724886 7.100559 6.378883 5.079713 14 C 5.148157 5.991928 5.801547 4.659678 3.465591 15 C 4.153944 4.939361 5.053282 4.402956 3.481066 16 C 3.738791 2.470571 1.495242 2.457272 3.723028 17 H 1.063735 2.087545 3.303958 3.778930 3.360169 18 H 2.129832 1.068766 2.058065 3.271499 3.780459 19 H 3.785015 3.268397 2.062482 1.069462 2.129785 20 H 3.357701 3.777719 3.310165 2.088425 1.066561 21 H 3.194688 4.322048 4.646346 3.984839 2.717127 22 H 4.392995 5.478205 6.547701 6.720533 5.905558 23 H 2.940022 3.854199 5.003740 5.395631 4.824322 24 H 3.577049 4.575316 5.413270 5.436156 4.655777 25 H 5.640877 6.961306 7.840416 7.612353 6.451247 26 H 5.328686 6.629239 7.247504 6.747068 5.485741 27 H 5.652249 7.017597 7.758529 7.341028 6.064390 28 H 4.595673 5.785687 6.919122 7.080590 6.181318 29 H 4.286427 5.500535 6.418430 6.353943 5.361974 30 H 3.211558 4.278879 5.404363 5.679484 4.959740 31 H 6.319969 7.449940 7.713347 6.913496 5.665205 32 H 5.509521 6.766639 7.319641 6.776370 5.525565 33 H 5.992507 7.246999 7.625096 6.859105 5.511177 34 H 6.138890 6.999088 6.801724 5.649024 4.499260 35 H 5.336637 6.210944 6.041442 4.900310 3.690751 36 H 5.113447 5.731404 5.313431 4.069815 3.081393 37 H 5.237988 5.974877 5.997052 5.271815 4.396811 38 H 3.870274 4.387871 4.280428 3.595570 2.912696 39 H 3.991887 4.818474 5.174110 4.793466 3.959349 40 H 4.355495 3.180691 2.109844 2.715979 4.015058 41 H 3.906232 2.540490 2.106289 3.329585 4.465931 42 H 4.317640 3.130862 2.110341 2.776923 4.054113 6 7 8 9 10 6 C 0.000000 7 C 1.519840 0.000000 8 Si 2.972119 1.931975 0.000000 9 C 3.583840 3.136584 1.894211 0.000000 10 C 4.494121 3.100943 1.883224 2.998566 0.000000 11 C 3.814241 3.144788 1.883474 3.105110 3.107114 12 Si 2.861833 1.961522 3.335632 4.954999 3.859948 13 C 4.471705 3.204885 3.649246 5.483710 3.374494 14 C 3.759910 3.146431 4.785125 6.124953 5.001053 15 C 3.275849 3.119434 4.382760 5.951748 5.322620 16 C 4.286852 5.803447 6.960857 6.782455 8.653425 17 H 2.150675 2.821373 2.817280 2.740448 4.686912 18 H 3.385167 4.703566 5.194361 4.799080 7.032944 19 H 3.394664 4.668879 6.344880 6.625994 7.706515 20 H 2.157215 2.747149 4.649125 5.388581 5.666498 21 H 2.078883 1.098925 2.419601 3.247687 3.104465 22 H 4.640485 4.042502 2.463627 1.088485 3.026350 23 H 3.583637 3.565630 2.560388 1.084913 3.981119 24 H 3.617994 3.230371 2.502957 1.088807 3.302570 25 H 5.277087 4.002486 2.457204 2.985080 1.088248 26 H 4.575929 3.165385 2.507219 3.376523 1.088646 27 H 5.003439 3.544249 2.522146 3.951209 1.082890 28 H 4.801054 4.083950 2.477199 3.305984 3.277663 29 H 4.137815 3.351848 2.499668 4.057255 3.359200 30 H 3.632712 3.413586 2.520296 3.349908 4.067497 31 H 5.239486 4.116893 4.711223 6.556995 4.421324 32 H 4.691200 3.440335 3.375050 5.256568 3.153532 33 H 4.908846 3.493423 3.761521 5.457906 2.976153 34 H 4.770648 4.051251 5.517107 6.990907 5.487960 35 H 3.949979 3.222547 4.745025 5.878826 4.748988 36 H 3.763489 3.588024 5.414910 6.613317 5.887485 37 H 4.331176 4.069367 5.269377 6.934103 5.975880 38 H 3.057587 3.385858 4.879267 6.217960 6.021610 39 H 3.431789 3.294402 4.134488 5.700626 5.227146 40 H 4.750961 6.221811 7.452322 7.151768 9.045891 41 H 4.753470 6.251282 7.151949 6.785499 8.921498 42 H 4.739975 6.240284 7.508443 7.545957 9.199487 11 12 13 14 15 11 C 0.000000 12 Si 3.980973 0.000000 13 C 4.023916 1.879074 0.000000 14 C 5.782634 1.891134 3.032428 0.000000 15 C 4.309606 1.884217 3.049028 3.102355 0.000000 16 C 7.358150 6.758105 8.545346 7.098156 6.303160 17 H 3.017692 4.425378 5.574374 5.743809 4.561091 18 H 5.318036 6.085276 7.572227 7.035746 5.786813 19 H 7.105616 5.151052 7.028968 4.939402 4.967107 20 H 5.667173 2.939860 4.771885 2.619468 3.419160 21 H 4.010529 2.428215 3.566558 2.971124 3.914964 22 H 3.409413 5.725300 5.958529 6.934979 6.774712 23 H 3.284737 5.434759 6.155189 6.665843 6.141372 24 H 4.042586 5.098110 5.768770 5.953196 6.277206 25 H 3.464154 4.929313 4.385598 6.068597 6.318456 26 H 4.039669 3.863848 3.511520 4.599245 5.560904 27 H 3.217843 3.765875 2.775796 4.984770 5.137756 28 H 1.088256 4.950106 4.724054 6.725091 5.345277 29 H 1.087526 3.606905 3.374306 5.478466 3.756700 30 H 1.088025 4.362452 4.749682 6.152858 4.324755 31 H 4.908834 2.441988 1.089170 3.210522 3.168530 32 H 3.316631 2.518813 1.085272 4.010689 3.313276 33 H 4.480123 2.507496 1.085521 3.213981 4.013834 34 H 6.377506 2.465337 3.013072 1.088296 3.474232 35 H 6.040534 2.516584 3.452728 1.088263 4.033430 36 H 6.353116 2.536163 3.968842 1.086882 3.201744 37 H 5.106653 2.474259 3.176759 3.332325 1.088070 38 H 4.907621 2.521228 4.017499 3.318163 1.086533 39 H 3.624401 2.494067 3.307244 4.050503 1.088232 40 H 8.066250 7.213663 9.037396 7.316208 6.950789 41 H 7.408452 7.369549 9.077950 7.900138 6.891422 42 H 7.755617 6.917642 8.716377 7.219123 6.202466 16 17 18 19 20 16 C 0.000000 17 H 4.558077 0.000000 18 H 2.618226 2.421703 0.000000 19 H 2.587060 4.846343 4.115739 0.000000 20 H 4.545661 4.273749 4.844938 2.432488 0.000000 21 H 6.104011 3.521811 5.232258 4.738502 2.678870 22 H 7.804689 3.665430 5.706876 7.713444 6.420408 23 H 6.176907 2.171553 3.984921 6.418334 5.557297 24 H 6.675622 3.237841 4.996349 6.346462 5.119707 25 H 9.274681 5.116744 7.467269 8.525329 6.599629 26 H 8.713367 5.132787 7.341277 7.534828 5.398344 27 H 9.245304 5.295283 7.665435 8.191757 6.046122 28 H 8.226722 3.750245 6.016970 8.114421 6.691199 29 H 7.778755 3.759410 5.948212 7.308947 5.730364 30 H 6.652261 2.424915 4.503017 6.714359 5.623215 31 H 9.105740 6.453109 8.318065 7.459565 5.247408 32 H 8.764829 5.378015 7.505536 7.528864 5.406473 33 H 9.094531 6.028504 8.107741 7.492867 5.125440 34 H 8.067183 6.684149 8.033266 5.859066 3.640933 35 H 7.348250 5.905756 7.251932 5.178866 2.830477 36 H 6.481973 5.867454 6.792386 4.159472 2.109483 37 H 7.168872 5.636084 6.813003 5.699102 4.165795 38 H 5.420919 4.479111 5.258161 4.060018 2.920440 39 H 6.410404 4.183153 5.522697 5.491059 4.146088 40 H 1.079160 5.215047 3.389335 2.562630 4.703062 41 H 1.077670 4.525075 2.228420 3.623459 5.386424 42 H 1.079331 5.157082 3.311126 2.685417 4.774636 21 22 23 24 25 21 H 0.000000 22 H 4.117217 0.000000 23 H 3.840329 1.742446 0.000000 24 H 2.986206 1.747926 1.754773 0.000000 25 H 3.977731 2.619738 3.976628 3.348707 0.000000 26 H 2.797259 3.506848 4.419498 3.325450 1.747894 27 H 3.694854 3.959042 4.855411 4.347670 1.746804 28 H 4.830935 3.258983 3.499029 4.333526 3.300745 29 H 4.275563 4.375665 4.315741 4.906024 3.881995 30 H 4.373063 3.793162 3.173958 4.296585 4.413868 31 H 4.473356 7.041075 7.193647 6.835299 5.403582 32 H 3.998546 5.616108 5.881115 5.732617 4.038128 33 H 3.552358 5.829546 6.274274 5.618802 3.949198 34 H 3.922593 7.727690 7.586000 6.865559 6.558239 35 H 2.677530 6.644823 6.516102 5.542190 5.757319 36 H 3.455299 7.516359 7.020565 6.397309 6.942575 37 H 4.770178 7.707459 7.177213 7.258753 6.991259 38 H 4.115871 7.140647 6.276082 6.456515 7.004461 39 H 4.271298 6.454638 5.795772 6.202205 6.126374 40 H 6.341361 8.174467 6.605011 6.884353 9.659442 41 H 6.616126 7.741631 6.039008 6.759996 9.445386 42 H 6.624209 8.581097 6.968745 7.505232 9.889371 26 27 28 29 30 26 H 0.000000 27 H 1.756010 0.000000 28 H 4.320932 3.361510 0.000000 29 H 4.265011 3.127325 1.750423 0.000000 30 H 4.922342 4.268125 1.750359 1.751626 0.000000 31 H 4.513600 3.727625 5.603479 4.120696 5.567309 32 H 3.615072 2.407151 3.898367 2.536017 4.114134 33 H 2.875946 2.369313 5.050115 3.989735 5.326467 34 H 5.086038 5.278615 7.276120 5.921260 6.825111 35 H 4.137596 4.875135 6.910702 5.878628 6.487449 36 H 5.505461 5.948902 7.359151 6.090190 6.559632 37 H 6.185093 5.627394 6.081065 4.389757 5.195143 38 H 6.189615 5.982396 5.981363 4.521094 4.730135 39 H 5.670160 5.015814 4.622536 3.014466 3.531016 40 H 8.987662 9.698526 8.930543 8.520143 7.439229 41 H 9.071244 9.549742 8.184690 7.920705 6.609123 42 H 9.284216 9.694265 8.671466 8.049469 7.021954 31 32 33 34 35 31 H 0.000000 32 H 1.748210 0.000000 33 H 1.749397 1.758743 0.000000 34 H 2.840721 4.067665 3.153630 0.000000 35 H 3.803274 4.429170 3.303631 1.747495 0.000000 36 H 4.070301 4.882832 4.269944 1.741095 1.761013 37 H 2.913398 3.507103 4.173420 3.364708 4.368847 38 H 4.154438 4.346241 4.901990 3.833979 4.232710 39 H 3.535579 3.207335 4.327195 4.438504 4.893810 40 H 9.608534 9.347309 9.495582 8.301522 7.446132 41 H 9.696310 9.185671 9.635496 8.886276 8.136380 42 H 9.164356 8.951795 9.353785 8.108578 7.601747 36 37 38 39 40 36 H 0.000000 37 H 3.430150 0.000000 38 H 3.061325 1.749999 0.000000 39 H 4.232978 1.751424 1.757230 0.000000 40 H 6.648781 7.802214 6.061204 7.175186 0.000000 41 H 7.367278 7.800675 6.078776 6.844974 1.762288 42 H 6.512429 6.958983 5.230841 6.332057 1.774729 41 42 41 H 0.000000 42 H 1.764216 0.000000 Interatomic angles: C1-C2-N3=121.5808 C2-N3-C4=119.3533 N3-C4-C5=121.3456 C2-C1-C6=121.0837 C1-C6-C7=123.9792 C6-C7-Si8=118.3768 C7-Si8-C9=110.1192 C7-Si8-C10=108.7315 C9-Si8-C10=105.0856 C7-Si8-C11=111.0136 C9-Si8-C11=110.5628 C10-Si8-C11=111.1548 C6-C7-Si12=109.9319 Si8-C7-Si12=117.8983 C7-Si12-C13=113.1052 C7-Si12-C14=109.4963 C13-Si12-C14=107.0875 C7-Si12-C15=108.3983 C13-Si12-C15=108.2314 C14-Si12-C15=110.5185 C2-N3-C16=121.1481 C4-N3-C16=119.4985 C2-C1-H17=117.8301 C6-C1-H17=121.0692 C1-C2-H18=121.4676 N3-C2-H18=116.9493 N3-C4-H19=116.6364 C5-C4-H19=122.0158 C4-C5-H20=118.2681 C6-C7-H21=103.9309 Si8-C7-H21=102.4345 Si12-C7-H21=101.2495 Si8-C9-H22=108.3268 Si8-C9-H23=115.8258 H22-C9-H23=106.5882 Si8-C9-H24=111.1941 H22-C9-H24=106.7962 H23-C9-H24=107.6593 Si8-C10-H25=108.5952 Si8-C10-H26=112.2784 H25-C10-H26=106.8217 Si8-C10-H27=113.7404 H25-C10-H27=107.1347 H26-C10-H27=107.9279 Si8-C11-H28=110.0395 Si8-C11-H29=111.7516 H28-C11-H29=107.1245 Si8-C11-H30=113.2918 H28-C11-H30=107.0833 H29-C11-H30=107.2478 Si12-C13-H31=107.7236 Si12-C13-H32=113.6431 H31-C13-H32=107.0238 Si12-C13-H33=112.76 H31-C13-H33=107.1113 H32-C13-H33=108.2279 Si12-C14-H34=108.6617 Si12-C14-H35=112.4597 H34-C14-H35=106.8102 Si12-C14-H36=114.0363 H34-C14-H36=106.3439 H35-C14-H36=108.1151 Si12-C15-H37=109.783 Si12-C15-H38=113.3944 H37-C15-H38=107.1711 Si12-C15-H39=111.2427 H37-C15-H39=107.1762 H38-C15-H39=107.8037 N3-C16-H40=109.0081 N3-C16-H41=108.814 H40-C16-H41=109.5857 N3-C16-H42=109.0374 H40-C16-H42=110.6129 H41-C16-H42=109.7507 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.555314 -1.152329 0.342642 2 6 0 2.917296 -1.166600 0.458474 3 7 0 3.670327 -0.153036 0.010153 4 6 0 3.073824 0.905134 -0.574494 5 6 0 1.721902 0.970351 -0.708562 6 6 0 0.890243 -0.061550 -0.227939 7 6 0 -0.608693 -0.015030 -0.474796 8 14 0 -1.650523 -1.598331 -0.100261 9 6 0 -0.862026 -3.108221 -0.928839 10 6 0 -3.338831 -1.418060 -0.914910 11 6 0 -1.817182 -1.873812 1.755489 12 14 0 -1.328359 1.715404 0.104210 13 6 0 -3.178606 1.672981 0.429336 14 6 0 -1.030789 3.006214 -1.245475 15 6 0 -0.460761 2.216389 1.700004 16 6 0 5.159251 -0.177000 0.145344 17 1 0 1.015858 -1.986843 0.722256 18 1 0 3.430788 -1.991715 0.903190 19 1 0 3.717164 1.680809 -0.932531 20 1 0 1.303534 1.818516 -1.201653 21 1 0 -0.694396 0.071749 -1.566932 22 1 0 -1.607714 -3.899580 -0.978826 23 1 0 0.001379 -3.527703 -0.423267 24 1 0 -0.569201 -2.886636 -1.953854 25 1 0 -3.761343 -2.410236 -1.061042 26 1 0 -3.275359 -0.954743 -1.897997 27 1 0 -4.049339 -0.852434 -0.325082 28 1 0 -2.447213 -2.739827 1.948833 29 1 0 -2.281657 -1.023311 2.249071 30 1 0 -0.865380 -2.054014 2.250865 31 1 0 -3.470759 2.650514 0.810606 32 1 0 -3.472961 0.940510 1.174089 33 1 0 -3.759118 1.494543 -0.470398 34 1 0 -1.732333 3.826091 -1.103966 35 1 0 -1.205657 2.611219 -2.244333 36 1 0 -0.037404 3.446778 -1.225415 37 1 0 -0.894928 3.138283 2.081459 38 1 0 0.604403 2.390959 1.575485 39 1 0 -0.585873 1.459010 2.471349 40 1 0 5.602841 -0.051491 -0.830394 41 1 0 5.455565 -1.127714 0.557307 42 1 0 5.465520 0.618688 0.807186 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5547254 0.3055546 0.2304043 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1420.1006736332 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.66326140 A.U. after 11 cycles Convg = 0.8936D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000631710 0.010633961 -0.000825366 2 6 -0.000010911 -0.000136061 0.000050745 3 7 0.000032250 0.000056366 -0.000009452 4 6 -0.000005546 -0.000001658 -0.000030481 5 6 -0.000179304 -0.000241192 0.000187699 6 6 -0.000540536 -0.014110316 0.000827795 7 6 0.006451478 -0.000630583 0.000519173 8 14 -0.000276184 -0.000159571 0.000248509 9 6 0.000209623 0.000003996 0.000095431 10 6 -0.000002744 -0.000181551 -0.000103631 11 6 -0.000003552 0.000024879 0.000089930 12 14 -0.004840107 0.004161079 -0.000704072 13 6 0.000040435 -0.000116394 0.000026376 14 6 0.000026514 0.000137419 -0.000054239 15 6 0.000035601 0.000033621 -0.000005881 16 6 -0.000058136 -0.000008907 -0.000000377 17 1 -0.000381302 -0.000252840 -0.000495067 18 1 -0.000005571 0.000000565 0.000005687 19 1 -0.000004079 -0.000008945 -0.000001914 20 1 -0.000307392 -0.000113889 0.000220988 21 1 0.000313151 0.000095064 -0.000056590 22 1 -0.000024798 0.000054450 0.000068786 23 1 0.000037801 0.000360300 0.000300296 24 1 0.000002517 -0.000018976 -0.000000341 25 1 0.000081388 0.000041542 -0.000035666 26 1 0.000002781 0.000054570 -0.000057309 27 1 0.000107485 0.000127144 0.000004843 28 1 -0.000029457 0.000015010 0.000065980 29 1 0.000015928 0.000053084 -0.000004328 30 1 -0.000012936 -0.000060397 -0.000009727 31 1 0.000020006 -0.000019304 0.000025257 32 1 -0.000002684 0.000003263 0.000001979 33 1 -0.000037009 0.000036408 -0.000022340 34 1 0.000042713 0.000023778 0.000015988 35 1 -0.000032732 0.000024247 -0.000054307 36 1 0.000068013 0.000036701 -0.000168278 37 1 -0.000007028 0.000002626 -0.000027292 38 1 -0.000038543 0.000042808 -0.000066396 39 1 -0.000060045 0.000033507 -0.000020152 40 1 0.000003777 0.000007758 -0.000005575 41 1 -0.000010502 0.000002885 0.000007860 42 1 0.000011347 -0.000006449 -0.000004543 ------------------------------------------------------------------- Cartesian Forces: Max 0.014110316 RMS 0.001780179 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000421( 1) 3 N 2 -0.000250( 2) 1 0.000741( 42) 4 C 3 -0.000615( 3) 2 -0.000855( 43) 1 -0.001820( 82) 0 5 C 4 -0.000429( 4) 3 -0.001071( 44) 2 -0.000773( 83) 0 6 C 1 0.000673( 5) 2 0.002635( 45) 3 -0.001332( 84) 0 7 C 6 -0.000216( 6) 1 -0.004401( 46) 2 -0.000535( 85) 0 8 Si 7 -0.000479( 7) 6 -0.003428( 47) 1 0.000980( 86) 0 9 C 8 -0.000243( 8) 7 -0.001781( 48) 6 0.001996( 87) 0 10 C 8 0.000211( 9) 7 -0.000667( 49) 6 -0.000553( 88) 0 11 C 8 0.000043( 10) 7 -0.000324( 50) 6 -0.000559( 89) 0 12 Si 7 0.000313( 11) 6 0.002590( 51) 1 -0.023848( 90) 0 13 C 12 -0.000054( 12) 7 -0.000077( 52) 6 -0.000126( 91) 0 14 C 12 -0.000002( 13) 7 0.001208( 53) 6 0.000676( 92) 0 15 C 12 0.000040( 14) 7 0.000300( 54) 6 -0.000650( 93) 0 16 C 3 -0.000002( 15) 2 -0.000123( 55) 1 0.000000( 94) 0 17 H 1 0.000567( 16) 2 0.000523( 56) 3 -0.000452( 95) 0 18 H 2 0.000008( 17) 1 0.000004( 57) 6 -0.000001( 96) 0 19 H 4 -0.000004( 18) 3 -0.000002( 58) 2 0.000016( 97) 0 20 H 5 -0.000370( 19) 4 -0.000134( 59) 3 0.000219( 98) 0 21 H 7 0.000088( 20) 6 0.000098( 60) 1 -0.000638( 99) 0 22 H 9 -0.000048( 21) 8 0.000025( 61) 7 -0.000150( 100) 0 23 H 9 0.000299( 22) 8 -0.000712( 62) 7 -0.000198( 101) 0 24 H 9 0.000016( 23) 8 0.000017( 63) 7 -0.000013( 102) 0 25 H 10 -0.000070( 24) 8 0.000137( 64) 7 0.000034( 103) 0 26 H 10 -0.000030( 25) 8 0.000112( 65) 7 -0.000093( 104) 0 27 H 10 0.000115( 26) 8 -0.000136( 66) 7 0.000187( 105) 0 28 H 11 -0.000015( 27) 8 0.000075( 67) 7 0.000121( 106) 0 29 H 11 0.000051( 28) 8 0.000034( 68) 7 -0.000028( 107) 0 30 H 11 -0.000021( 29) 8 -0.000075( 69) 7 -0.000087( 108) 0 31 H 13 -0.000008( 30) 12 -0.000063( 70) 7 0.000040( 109) 0 32 H 13 0.000003( 31) 12 -0.000005( 71) 7 0.000005( 110) 0 33 H 13 -0.000022( 32) 12 0.000096( 72) 7 0.000043( 111) 0 34 H 14 0.000027( 33) 12 0.000054( 73) 7 0.000069( 112) 0 35 H 14 -0.000013( 34) 12 -0.000086( 74) 7 0.000098( 113) 0 36 H 14 -0.000121( 35) 12 0.000192( 75) 7 -0.000196( 114) 0 37 H 15 0.000008( 36) 12 -0.000031( 76) 7 0.000044( 115) 0 38 H 15 -0.000078( 37) 12 0.000081( 77) 7 -0.000021( 116) 0 39 H 15 0.000069( 38) 12 -0.000001( 78) 7 -0.000040( 117) 0 40 H 16 -0.000006( 39) 3 -0.000008( 79) 2 0.000014( 118) 0 41 H 16 0.000012( 40) 3 0.000009( 80) 2 -0.000007( 119) 0 42 H 16 -0.000002( 41) 3 -0.000008( 81) 2 -0.000025( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.023847763 RMS 0.002305382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 5 out of a maximum of 130 on scan point 5 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 2 3 4 5 Trust test= 4.90D-01 RLast= 1.09D-01 DXMaxT set to 1.41D-01 Eigenvalues --- -0.00216 0.00221 0.00316 0.00380 0.00460 Eigenvalues --- 0.00515 0.00546 0.01307 0.03047 0.03620 Eigenvalues --- 0.04123 0.06711 0.07612 0.07732 0.07838 Eigenvalues --- 0.07888 0.07932 0.07991 0.08090 0.08164 Eigenvalues --- 0.08228 0.08465 0.08627 0.08762 0.09147 Eigenvalues --- 0.09767 0.10359 0.12099 0.12247 0.15664 Eigenvalues --- 0.16791 0.17329 0.17777 0.18323 0.18331 Eigenvalues --- 0.18607 0.19054 0.19520 0.19799 0.20048 Eigenvalues --- 0.20356 0.20500 0.20691 0.21761 0.22089 Eigenvalues --- 0.23026 0.23499 0.24252 0.25816 0.28217 Eigenvalues --- 0.29687 0.29947 0.30172 0.30272 0.30996 Eigenvalues --- 0.31095 0.31367 0.31666 0.31884 0.32312 Eigenvalues --- 0.32454 0.32596 0.32768 0.33292 0.33508 Eigenvalues --- 0.33701 0.33745 0.34126 0.34375 0.34848 Eigenvalues --- 0.35098 0.35145 0.35301 0.36398 0.37300 Eigenvalues --- 0.37640 0.38265 0.38301 0.38348 0.38397 Eigenvalues --- 0.38411 0.38470 0.38508 0.38515 0.38558 Eigenvalues --- 0.38598 0.38750 0.38838 0.39024 0.39168 Eigenvalues --- 0.39291 0.39381 0.39491 0.39706 0.40211 Eigenvalues --- 0.40647 0.40873 0.41153 0.41246 0.41317 Eigenvalues --- 0.41620 0.43603 0.43833 0.44564 0.46612 Eigenvalues --- 0.47311 0.48281 0.49106 0.51806 0.54808 Eigenvalues --- 0.56432 0.58099 0.61499 0.65067 0.71647 Eigenvalues --- 0.80012 2.04319 3.43886 24.157961000.00000 RFO step: Lambda=-2.16881024D-03. Quartic linear search produced a step of -0.27133. Maximum step size ( 0.141) exceeded in Quadratic search. -- Step size scaled by 0.011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.58321 0.00042 -0.00033 -0.00044 -0.00078 2.58243 r2 2.53206 -0.00025 0.00020 0.00038 0.00058 2.53264 r3 2.54752 -0.00062 -0.00021 -0.00032 -0.00053 2.54699 r4 2.57025 -0.00043 0.00015 0.00035 0.00050 2.57075 r5 2.64405 0.00067 0.00066 0.00076 0.00142 2.64547 r6 2.87208 -0.00022 -0.00044 -0.00009 -0.00053 2.87155 r7 3.65090 -0.00048 -0.00034 0.00054 0.00020 3.65110 r8 3.57954 -0.00024 -0.00054 -0.00083 -0.00137 3.57817 r9 3.55878 0.00021 -0.00031 -0.00030 -0.00061 3.55816 r10 3.55925 0.00004 0.00028 0.00064 0.00092 3.56017 r11 3.70674 0.00031 -0.00002 -0.00070 -0.00071 3.70603 r12 3.55094 -0.00005 -0.00009 -0.00030 -0.00039 3.55055 r13 3.57373 0.00000 0.00022 0.00042 0.00064 3.57436 r14 3.56065 0.00004 0.00004 -0.00011 -0.00007 3.56059 r15 2.82560 0.00000 -0.00002 0.00000 -0.00002 2.82557 r16 2.01017 0.00057 0.00045 0.00072 0.00117 2.01134 r17 2.01967 0.00001 0.00000 0.00001 0.00001 2.01968 r18 2.02099 0.00000 0.00002 -0.00001 0.00001 2.02100 r19 2.01551 -0.00037 -0.00041 -0.00038 -0.00078 2.01472 r20 2.07667 0.00009 0.00016 0.00000 0.00016 2.07683 r21 2.05694 -0.00005 -0.00008 -0.00009 -0.00018 2.05676 r22 2.05019 0.00030 0.00024 0.00028 0.00052 2.05071 r23 2.05755 0.00002 -0.00004 -0.00003 -0.00006 2.05749 r24 2.05649 -0.00007 0.00004 -0.00002 0.00002 2.05651 r25 2.05724 -0.00003 0.00002 -0.00006 -0.00004 2.05721 r26 2.04637 0.00012 -0.00013 -0.00003 -0.00016 2.04621 r27 2.05651 -0.00001 0.00002 0.00004 0.00006 2.05657 r28 2.05513 0.00005 0.00009 0.00010 0.00019 2.05531 r29 2.05607 -0.00002 -0.00008 -0.00017 -0.00024 2.05583 r30 2.05823 -0.00001 0.00000 -0.00002 -0.00002 2.05821 r31 2.05087 0.00000 0.00004 0.00041 0.00045 2.05132 r32 2.05134 -0.00002 0.00003 -0.00025 -0.00022 2.05112 r33 2.05658 0.00003 -0.00012 -0.00009 -0.00021 2.05637 r34 2.05652 -0.00001 0.00005 0.00006 0.00011 2.05663 r35 2.05391 -0.00012 0.00005 0.00005 0.00010 2.05401 r36 2.05615 0.00001 0.00004 0.00005 0.00009 2.05625 r37 2.05325 -0.00008 -0.00021 -0.00016 -0.00038 2.05287 r38 2.05646 0.00007 0.00013 0.00004 0.00017 2.05663 r39 2.03932 -0.00001 0.00002 -0.00021 -0.00018 2.03914 r40 2.03650 0.00001 0.00000 0.00002 0.00002 2.03652 r41 2.03964 0.00000 -0.00001 0.00019 0.00017 2.03981 a1 2.12198 0.00074 -0.00030 -0.00039 -0.00069 2.12130 a2 2.08311 -0.00086 -0.00011 0.00001 -0.00010 2.08301 a3 2.11788 -0.00107 0.00039 0.00037 0.00075 2.11863 a4 2.11331 0.00264 0.00041 0.00026 0.00066 2.11397 a5 2.16385 -0.00440 -0.00428 -0.00511 -0.00938 2.15446 a6 2.06606 -0.00343 -0.00371 -0.00871 -0.01243 2.05364 a7 1.92194 -0.00178 -0.00184 -0.00269 -0.00453 1.91741 a8 1.89772 -0.00067 0.00114 0.00266 0.00380 1.90153 a9 1.93755 -0.00032 -0.00023 -0.00033 -0.00056 1.93700 a10 1.91867 0.00259 0.00345 0.00356 0.00701 1.92568 a11 1.97406 -0.00008 -0.00103 -0.00024 -0.00128 1.97278 a12 1.91107 0.00121 -0.00087 -0.00226 -0.00313 1.90794 a13 1.89191 0.00030 0.00182 0.00285 0.00466 1.89657 a14 2.11443 -0.00012 0.00004 -0.00037 -0.00033 2.11411 a15 2.05652 0.00052 0.00059 0.00106 0.00165 2.05818 a16 2.12001 0.00000 0.00023 0.00034 0.00057 2.12058 a17 2.03569 0.00000 -0.00006 -0.00001 -0.00007 2.03562 a18 2.06417 -0.00013 -0.00035 -0.00006 -0.00042 2.06375 a19 1.81394 0.00010 0.00101 0.00234 0.00335 1.81729 a20 1.89066 0.00003 0.00120 0.00106 0.00226 1.89292 a21 2.02154 -0.00071 -0.00229 -0.00256 -0.00485 2.01670 a22 1.94070 0.00002 0.00035 0.00022 0.00057 1.94127 a23 1.89534 0.00014 0.00002 0.00008 0.00011 1.89545 a24 1.95963 0.00011 -0.00037 0.00099 0.00062 1.96025 a25 1.98514 -0.00014 0.00029 -0.00139 -0.00110 1.98405 a26 1.92055 0.00007 -0.00020 -0.00076 -0.00096 1.91959 a27 1.95043 0.00003 -0.00006 -0.00006 -0.00012 1.95032 a28 1.97732 -0.00008 0.00060 0.00136 0.00196 1.97928 a29 1.88013 -0.00006 0.00011 -0.00020 -0.00009 1.88004 a30 1.98345 0.00000 -0.00026 -0.00113 -0.00140 1.98205 a31 1.96803 0.00010 0.00014 0.00116 0.00130 1.96934 a32 1.89650 0.00005 0.00212 0.00204 0.00416 1.90067 a33 1.96279 -0.00009 -0.00171 -0.00172 -0.00343 1.95936 a34 1.99031 0.00019 0.00028 0.00022 0.00050 1.99081 a35 1.91608 -0.00003 -0.00043 -0.00071 -0.00114 1.91494 a36 1.97911 0.00008 0.00154 0.00042 0.00196 1.98107 a37 1.94155 0.00000 -0.00100 0.00033 -0.00067 1.94088 a38 1.90255 -0.00001 0.00006 -0.00038 -0.00033 1.90222 a39 1.89916 0.00001 -0.00001 0.00002 0.00001 1.89917 a40 1.90306 -0.00001 -0.00001 0.00040 0.00039 1.90345 d1 -0.00476 -0.00182 -0.00058 -0.00033 -0.00091 -0.00567 d2 0.00986 -0.00077 -0.00009 -0.00055 -0.00065 0.00921 d3 -0.02204 -0.00133 -0.00032 -0.00012 -0.00044 -0.02248 d4 3.06661 -0.00054 0.00016 -0.00160 -0.00144 3.06517 d6 5.40474 0.00200 0.00205 -0.00298 -0.00094 5.40380 d7 3.40391 -0.00055 -0.00018 -0.00863 -0.00881 3.39510 d8 1.26448 -0.00056 0.00001 -0.00697 -0.00695 1.25753 d10 3.50393 -0.00013 0.00097 0.00228 0.00325 3.50718 d11 1.42112 0.00068 0.00294 0.00574 0.00869 1.42980 d12 5.59876 -0.00065 -0.00086 0.00353 0.00268 5.60144 d13 3.13855 0.00000 0.00044 -0.00657 -0.00614 3.13241 d14 3.14544 -0.00045 -0.00059 -0.00096 -0.00155 3.14390 d15 3.12946 0.00000 0.00066 0.00064 0.00130 3.13076 d16 3.16077 0.00002 -0.00056 -0.00066 -0.00121 3.15956 d17 3.16896 0.00022 -0.00021 0.00020 0.00000 3.16896 d18 4.23562 -0.00064 -0.00503 0.00070 -0.00432 4.23130 d19 3.45408 -0.00015 -0.00135 -0.01785 -0.01921 3.43488 d20 1.36611 -0.00020 -0.00114 -0.01766 -0.01880 1.34731 d21 5.49717 -0.00001 0.00013 -0.01639 -0.01626 5.48091 d22 2.74552 0.00003 0.00788 0.00588 0.01376 2.75929 d23 0.68793 -0.00009 0.00809 0.00497 0.01306 0.70098 d24 4.82561 0.00019 0.00807 0.00493 0.01300 4.83860 d25 3.09252 0.00012 0.00270 -0.00273 -0.00003 3.09249 d26 1.01766 -0.00003 0.00298 -0.00176 0.00122 1.01888 d27 5.18399 -0.00009 0.00251 -0.00325 -0.00074 5.18325 d28 3.07265 0.00004 -0.00972 0.03239 0.02266 3.09531 d29 1.00639 0.00000 -0.00950 0.03314 0.02364 1.03003 d30 5.13166 0.00004 -0.00943 0.03269 0.02327 5.15493 d31 2.77172 0.00007 -0.00441 0.01016 0.00575 2.77747 d32 0.71172 0.00010 -0.00493 0.00985 0.00492 0.71664 d33 4.83844 -0.00020 -0.00326 0.01094 0.00768 4.84612 d34 3.21444 0.00004 -0.00062 -0.00510 -0.00572 3.20872 d35 1.12298 -0.00002 -0.00147 -0.00514 -0.00662 1.11636 d36 5.28195 -0.00004 -0.00167 -0.00556 -0.00723 5.27472 d37 2.16504 0.00001 -0.00809 0.07044 0.06235 2.22740 d38 6.36313 -0.00001 -0.00828 0.07227 0.06399 6.42712 d39 4.27425 -0.00003 -0.00804 0.07030 0.06225 4.33650 d5 6.20285 0.00098 -0.00353 0.00294 -0.00059 6.20226 d9 2.35619 -0.02385 0.00000 0.00000 0.00000 2.35619 Item Value Threshold Converged? Maximum Force 0.004401 0.002500 NO RMS Force 0.000762 0.001667 YES Maximum Displacement 0.063991 0.010000 NO RMS Displacement 0.011540 0.006667 NO Predicted change in Energy=-1.279435D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.366563( 1) 3 3 N 2 1.340217( 2) 1 121.541( 42) 4 4 C 3 1.347811( 3) 2 119.348( 43) 1 -0.325( 82) 0 5 5 C 4 1.360381( 4) 3 121.389( 44) 2 0.528( 83) 0 6 6 C 1 1.399923( 5) 2 121.122( 45) 3 -1.288( 84) 0 7 7 C 6 1.519558( 6) 1 123.442( 46) 2 175.621( 85) 0 8 8 Si 7 1.932080( 7) 6 117.665( 47) 1 355.364( 86) 0 9 9 C 8 1.893485( 8) 7 109.860( 48) 6 309.615( 87) 0 10 10 C 8 1.882900( 9) 7 108.949( 49) 6 194.525( 88) 0 11 11 C 8 1.883959( 10) 7 110.982( 50) 6 72.051( 89) 0 12 12 Si 7 1.961144( 11) 6 110.333( 51) 1 135.000( 90) 0 13 13 C 12 1.878868( 12) 7 113.032( 52) 6 200.947( 91) 0 14 14 C 12 1.891471( 13) 7 109.317( 53) 6 81.922( 92) 0 15 15 C 12 1.884181( 14) 7 108.666( 54) 6 320.939( 93) 0 16 16 C 3 1.495230( 15) 2 121.129( 55) 1 179.474( 94) 0 17 17 H 1 1.064354( 16) 2 117.925( 56) 3 180.132( 95) 0 18 18 H 2 1.068771( 17) 1 121.500( 57) 6 179.380( 96) 0 19 19 H 4 1.069468( 18) 3 116.633( 58) 2 181.029( 97) 0 20 20 H 5 1.066146( 19) 4 118.244( 59) 3 181.568( 98) 0 21 21 H 7 1.099009( 20) 6 104.123( 60) 1 242.435( 99) 0 22 22 H 9 1.088392( 21) 8 108.456( 61) 7 196.804(100) 0 23 23 H 9 1.085186( 22) 8 115.548( 62) 7 77.195(101) 0 24 24 H 9 1.088775( 23) 8 111.227( 63) 7 314.033(102) 0 25 25 H 10 1.088258( 24) 8 108.601( 64) 7 158.095(103) 0 26 26 H 10 1.088626( 25) 8 112.314( 65) 7 40.163(104) 0 27 27 H 10 1.082808( 26) 8 113.677( 66) 7 277.231(105) 0 28 28 H 11 1.088290( 27) 8 109.985( 67) 7 177.186(106) 0 29 29 H 11 1.087625( 28) 8 111.745( 68) 7 58.378(107) 0 30 30 H 11 1.087896( 29) 8 113.404( 69) 7 296.979(108) 0 31 31 H 13 1.089159( 30) 12 107.718( 70) 7 177.348(109) 0 32 32 H 13 1.085510( 31) 12 113.563( 71) 7 59.016(110) 0 33 33 H 13 1.085406( 32) 12 112.835( 72) 7 295.356(111) 0 34 34 H 14 1.088184( 33) 12 108.900( 73) 7 159.137(112) 0 35 35 H 14 1.088323( 34) 12 112.263( 74) 7 41.060(113) 0 36 36 H 14 1.086934( 35) 12 114.065( 75) 7 277.662(114) 0 37 37 H 15 1.088119( 36) 12 109.718( 76) 7 183.846(115) 0 38 38 H 15 1.086334( 37) 12 113.507( 77) 7 63.963(116) 0 39 39 H 15 1.088323( 38) 12 111.204( 78) 7 302.219(117) 0 40 40 H 16 1.079064( 39) 3 108.989( 79) 2 127.620(118) 0 41 41 H 16 1.077680( 40) 3 108.815( 80) 2 368.247(119) 0 42 42 H 16 1.079423( 41) 3 109.060( 81) 2 248.463(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.366563 3 7 0 1.142216 0.000000 2.067652 4 6 0 2.319761 -0.006662 1.411954 5 6 0 2.373875 -0.002693 0.052656 6 6 0 1.198132 0.026943 -0.723561 7 6 0 1.263714 -0.068420 -2.238705 8 14 0 -0.389756 -0.372505 -3.190809 9 6 0 -1.309842 -1.841672 -2.429051 10 6 0 0.007940 -0.889699 -4.957065 11 6 0 -1.474755 1.167470 -3.167312 12 14 0 2.509297 1.267747 -2.952336 13 6 0 2.207540 1.659925 -4.764871 14 6 0 4.277588 0.610196 -2.816566 15 6 0 2.312378 2.862178 -1.967882 16 6 0 1.131491 0.011750 3.562797 17 1 0 -0.940420 0.002166 -0.498452 18 1 0 -0.911214 -0.010620 1.924996 19 1 0 3.203578 -0.023546 2.013903 20 1 0 3.331841 -0.034027 -0.414234 21 1 0 1.825531 -0.994411 -2.425045 22 1 0 -2.061667 -2.182668 -3.138331 23 1 0 -1.830307 -1.636740 -1.499132 24 1 0 -0.637570 -2.680057 -2.254150 25 1 0 -0.849023 -1.422979 -5.363923 26 1 0 0.855884 -1.570555 -5.007396 27 1 0 0.209014 -0.056875 -5.619216 28 1 0 -2.378093 0.994917 -3.749189 29 1 0 -0.968998 2.023476 -3.608210 30 1 0 -1.790499 1.458412 -2.167724 31 1 0 2.910001 2.439423 -5.056762 32 1 0 1.210539 2.038841 -4.966723 33 1 0 2.386002 0.809459 -5.415229 34 1 0 4.909171 1.149548 -3.519665 35 1 0 4.346408 -0.444424 -3.076348 36 1 0 4.727129 0.746538 -1.836388 37 1 0 2.947091 3.636968 -2.393139 38 1 0 2.585751 2.761786 -0.921312 39 1 0 1.287946 3.227107 -2.010436 40 1 0 1.747911 -0.796595 3.924712 41 1 0 0.118786 -0.127043 3.904203 42 1 0 1.508037 0.961717 3.910545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366563 0.000000 3 N 2.362169 1.340217 0.000000 4 C 2.715686 2.320214 1.347811 0.000000 5 C 2.374460 2.713234 2.361609 1.360381 0.000000 6 C 1.399923 2.409328 2.791902 2.412386 1.409171 7 C 2.571663 3.820944 4.308613 3.800837 2.546981 8 Si 3.236036 4.589151 5.489727 5.353573 4.277205 9 C 3.317790 4.417479 5.442855 5.594157 4.807336 10 C 5.036280 6.385914 7.171108 6.832911 5.610858 11 C 3.683715 4.908555 5.967945 6.061899 5.152614 12 Si 4.076768 5.153313 5.355032 4.550502 3.265323 13 C 5.507502 6.724810 7.111514 6.398693 5.099072 14 C 5.157824 6.014040 5.835965 4.700424 3.497456 15 C 4.172735 4.965650 5.083982 4.433238 3.506258 16 C 3.738172 2.470597 1.495230 2.457326 3.723549 17 H 1.064354 2.088702 3.304885 3.778692 3.359806 18 H 2.129796 1.068771 2.058407 3.271456 3.781207 19 H 3.784082 3.268412 2.062198 1.069468 2.129632 20 H 3.357665 3.778037 3.309890 2.088066 1.066146 21 H 3.194098 4.324085 4.651892 3.992803 2.724553 22 H 4.343228 5.413740 6.490852 6.681093 5.882918 23 H 2.876862 3.773745 4.923084 5.324907 4.770042 24 H 3.559550 4.549589 5.387793 5.416010 4.643106 25 H 5.614034 6.931461 7.824206 7.613124 6.460929 26 H 5.317255 6.620161 7.252926 6.767330 5.510591 27 H 5.623390 6.989137 7.743516 7.341330 6.071219 28 H 4.549902 5.728535 6.871541 7.050560 6.166884 29 H 4.248834 5.457269 6.384911 6.335570 5.355567 30 H 3.167315 4.221853 5.354082 5.644004 4.940337 31 H 6.323743 7.461768 7.735186 6.940893 5.688366 32 H 5.503691 6.762603 7.324204 6.789844 5.542146 33 H 5.972682 7.234703 7.628612 6.876109 5.527884 34 H 6.148940 7.021157 6.835900 5.688826 4.529555 35 H 5.343472 6.231231 6.076602 4.944066 3.725142 36 H 5.125953 5.758643 5.352611 4.112719 3.109283 37 H 5.257376 6.004019 6.031896 5.305499 4.422401 38 H 3.893891 4.421305 4.318004 3.630315 2.938682 39 H 4.014334 4.845322 5.202524 4.820235 3.983366 40 H 4.369568 3.199044 2.109527 2.695358 4.001865 41 H 3.908075 2.543594 2.106293 3.327174 4.464897 42 H 4.300167 3.109810 2.110683 2.799930 4.069775 6 7 8 9 10 6 C 0.000000 7 C 1.519558 0.000000 8 Si 2.961125 1.932080 0.000000 9 C 3.562352 3.131109 1.893485 0.000000 10 C 4.492143 3.104988 1.882900 3.005604 0.000000 11 C 3.796979 3.144670 1.883959 3.102767 3.103795 12 Si 2.868133 1.961144 3.339431 4.952589 3.863975 13 C 4.474117 3.203046 3.654366 5.485364 3.372798 14 C 3.768808 3.142910 4.784335 6.114017 5.006128 15 C 3.290660 3.124332 4.388651 5.954777 5.321864 16 C 4.286902 5.803562 6.933472 6.730343 8.640776 17 H 2.150510 2.809211 2.773517 2.695073 4.644786 18 H 3.386089 4.697878 5.155030 4.740187 6.998599 19 H 3.393829 4.674373 6.334260 6.589111 7.717300 20 H 2.156877 2.758084 4.655558 5.373294 5.693664 21 H 2.081308 1.099009 2.425007 3.247835 3.118610 22 H 4.619500 4.041971 2.464697 1.088392 3.043490 23 H 3.541298 3.546768 2.556413 1.085186 3.986793 24 H 3.611143 3.230444 2.502706 1.088775 3.305724 25 H 5.275043 4.008176 2.456999 3.000189 1.088258 26 H 4.584799 3.176222 2.507375 3.378127 1.088626 27 H 4.995280 3.541241 2.520974 3.958482 1.082808 28 H 4.783387 4.083505 2.476917 3.306079 3.271681 29 H 4.123566 3.352100 2.500094 4.055362 3.355653 30 H 3.614779 3.415329 2.522111 3.345127 4.065517 31 H 5.246636 4.115942 4.719863 6.560466 4.417573 32 H 4.695990 3.447530 3.395498 5.277356 3.165863 33 H 4.902562 3.481452 3.748322 5.441050 2.958418 34 H 4.780194 4.051378 5.522990 6.986628 5.499702 35 H 3.958464 3.216524 4.738093 5.862121 4.749492 36 H 3.769619 3.580679 5.410104 6.595082 5.889537 37 H 4.344955 4.072777 5.276997 6.938174 5.975202 38 H 3.073103 3.390188 4.881397 6.216168 6.022106 39 H 3.450386 3.303512 4.143087 5.711065 5.221985 40 H 4.752569 6.225142 7.441781 7.128278 9.051084 41 H 4.754461 6.248969 7.117448 6.714986 8.894718 42 H 4.737592 6.239723 7.470676 7.482640 9.182186 11 12 13 14 15 11 C 0.000000 12 Si 3.991108 0.000000 13 C 4.044009 1.878868 0.000000 14 C 5.789908 1.891471 3.030334 0.000000 15 C 4.318918 1.884181 3.046235 3.107046 0.000000 16 C 7.309075 6.776639 8.557127 7.138091 6.333076 17 H 2.960787 4.418573 5.555191 5.742035 4.573794 18 H 5.257098 6.092822 7.567805 7.056309 5.813692 19 H 7.081689 5.178126 7.055349 4.988844 4.997625 20 H 5.668016 2.968696 4.802247 2.660952 3.441095 21 H 4.014546 2.421349 3.558964 2.956457 3.913988 22 H 3.401284 5.730067 5.969697 6.934680 6.778842 23 H 3.282201 5.420333 6.151201 6.640086 6.133664 24 H 4.042056 5.096606 5.764878 5.941453 6.284944 25 H 3.453559 4.932957 4.382436 6.074946 6.315863 26 H 4.039130 3.874662 3.510241 4.611233 5.568585 27 H 3.216509 3.762735 2.769732 4.985291 5.126134 28 H 1.088290 4.959435 4.743615 6.731708 5.353527 29 H 1.087625 3.619369 3.400063 5.490968 3.763181 30 H 1.087896 4.374952 4.771802 6.161343 4.340979 31 H 4.941049 2.441720 1.089159 3.199194 3.174437 32 H 3.347831 2.517760 1.085510 4.008864 3.299240 33 H 4.481824 2.508201 1.085406 3.220381 4.012889 34 H 6.393668 2.468852 3.018250 1.088184 3.476272 35 H 6.040896 2.514337 3.442986 1.088323 4.037276 36 H 6.357037 2.536884 3.969713 1.086934 3.213136 37 H 5.123523 2.473373 3.175019 3.333296 1.088119 38 H 4.906534 2.522510 4.016228 3.329211 1.086334 39 H 3.634967 2.493585 3.299791 4.054137 1.088323 40 H 8.033675 7.220457 9.041825 7.336427 6.959016 41 H 7.363523 7.394059 9.094449 7.937752 6.944687 42 H 7.683453 6.942284 8.731531 7.283406 6.230138 16 17 18 19 20 16 C 0.000000 17 H 4.559238 0.000000 18 H 2.618308 2.423658 0.000000 19 H 2.587251 4.846165 4.115773 0.000000 20 H 4.545372 4.273245 4.845210 2.431545 0.000000 21 H 6.111326 3.515027 5.232635 4.748247 2.689734 22 H 7.740597 3.605503 5.628376 7.676596 6.413057 23 H 6.092034 2.116429 3.900468 6.346953 5.513027 24 H 6.649231 3.220018 4.966491 6.326748 5.113022 25 H 9.255658 5.070719 7.424753 8.533130 6.626329 26 H 8.719395 5.102033 7.322165 7.563303 5.439524 27 H 9.228490 5.248515 7.627069 8.199575 6.069960 28 H 8.170002 3.690494 5.946361 8.087370 6.692085 29 H 7.738374 3.709057 5.895528 7.294439 5.738643 30 H 6.593158 2.372711 4.436390 6.680046 5.616091 31 H 9.129813 6.445475 8.327624 7.493110 5.277212 32 H 8.767443 5.360981 7.496527 7.546840 5.433403 33 H 9.100279 5.990952 8.088452 7.520261 5.159073 34 H 8.107202 6.682959 8.054018 5.908094 3.678658 35 H 7.390672 5.898775 7.269403 5.233914 2.878302 36 H 6.528379 5.870714 6.819986 4.211767 2.139774 37 H 7.204983 5.649280 6.843808 5.734734 4.188115 38 H 5.457545 4.497577 5.293058 4.093321 2.937746 39 H 6.436142 4.201423 5.550388 5.516494 4.166578 40 H 1.079064 5.237321 3.418709 2.523442 4.681537 41 H 1.077680 4.530120 2.234215 3.619377 5.383426 42 H 1.079423 5.133706 3.277289 2.728159 4.798070 21 22 23 24 25 21 H 0.000000 22 H 4.126868 0.000000 23 H 3.825579 1.743141 0.000000 24 H 2.989561 1.748492 1.755330 0.000000 25 H 3.996738 2.645920 3.993147 3.360899 0.000000 26 H 2.817924 3.518550 4.419041 3.322915 1.748027 27 H 3.700653 3.978666 4.861060 4.349881 1.746670 28 H 4.835415 3.251202 3.505488 4.332435 3.285063 29 H 4.279827 4.371082 4.311293 4.905767 3.869751 30 H 4.377012 3.777972 3.166792 4.296934 4.405052 31 H 4.460182 7.054189 7.193216 6.830005 5.398403 32 H 4.004868 5.645484 5.897528 5.748179 4.047686 33 H 3.536846 5.823989 6.252757 5.595635 3.930878 34 H 3.911981 7.735740 7.567465 6.858115 6.570844 35 H 2.661109 6.639937 6.485448 5.523957 5.760475 36 H 3.434632 7.507534 6.985251 6.379348 6.945774 37 H 4.765353 7.714346 7.171805 7.264566 6.988498 38 H 4.116815 7.138718 6.259591 6.463738 7.003337 39 H 4.275759 6.462021 5.800168 6.217845 6.118481 40 H 6.353311 8.143750 6.551913 6.885948 9.665152 41 H 6.612465 7.653578 5.939207 6.709342 9.408202 42 H 6.638293 8.503917 6.867396 7.474598 9.861960 26 27 28 29 30 26 H 0.000000 27 H 1.756130 0.000000 28 H 4.315477 3.361010 0.000000 29 H 4.266728 3.124054 1.750246 0.000000 30 H 4.923588 4.266959 1.749608 1.751902 0.000000 31 H 4.505746 3.720643 5.635626 4.161483 5.603893 32 H 3.627006 2.412639 3.930706 2.568302 4.144577 33 H 2.858681 2.351898 5.050415 3.999397 5.330158 34 H 5.103082 5.287254 7.292518 5.943439 6.841690 35 H 4.144982 4.871797 6.909655 5.884467 6.489069 36 H 5.514595 5.947153 7.362384 6.100474 6.564756 37 H 6.190782 5.616860 6.097286 4.406303 5.219355 38 H 6.201428 5.971937 5.979839 4.516720 4.733274 39 H 5.673271 4.997192 4.630959 3.015859 3.553849 40 H 9.009844 9.695460 8.895065 8.489953 7.397512 41 H 9.057795 9.524105 8.128199 7.889510 6.559523 42 H 9.293405 9.671677 8.589217 7.987159 6.933427 31 32 33 34 35 31 H 0.000000 32 H 1.748354 0.000000 33 H 1.749244 1.759048 0.000000 34 H 2.832512 4.069975 3.174147 0.000000 35 H 3.781782 4.424228 3.299360 1.747564 0.000000 36 H 4.066770 4.882156 4.277025 1.740396 1.760921 37 H 2.920681 3.491841 4.176440 3.362451 4.368367 38 H 4.160649 4.333499 4.903751 3.840447 4.245455 39 H 3.540001 3.187099 4.317796 4.439290 4.895968 40 H 9.617127 9.348052 9.498477 8.318641 7.476032 41 H 9.730186 9.196539 9.636863 8.926999 8.167106 42 H 9.195744 8.947323 9.368247 8.173800 7.671392 36 37 38 39 40 36 H 0.000000 37 H 3.439927 0.000000 38 H 3.079625 1.750082 0.000000 39 H 4.243995 1.751345 1.756990 0.000000 40 H 6.666878 7.810874 6.070255 7.185244 0.000000 41 H 7.413121 7.862800 6.141404 6.899291 1.761468 42 H 6.590606 6.997448 5.267689 6.343378 1.774655 41 42 41 H 0.000000 42 H 1.765066 0.000000 Interatomic angles: C1-C2-N3=121.5415 C2-N3-C4=119.3476 N3-C4-C5=121.3888 C2-C1-C6=121.1217 C1-C6-C7=123.4415 C6-C7-Si8=117.6648 C7-Si8-C9=109.8597 C7-Si8-C10=108.9495 C9-Si8-C10=105.4793 C7-Si8-C11=110.9817 C9-Si8-C11=110.4488 C10-Si8-C11=110.9693 C6-C7-Si12=110.3334 Si8-C7-Si12=118.1289 C7-Si12-C13=113.032 C7-Si12-C14=109.317 C13-Si12-C14=106.975 C7-Si12-C15=108.6656 C13-Si12-C15=108.0966 C14-Si12-C15=110.7555 C2-N3-C16=121.1294 C4-N3-C16=119.5227 C2-C1-H17=117.9249 C6-C1-H17=120.9379 C1-C2-H18=121.5001 N3-C2-H18=116.9553 N3-C4-H19=116.6326 C5-C4-H19=121.9767 C4-C5-H20=118.2442 C6-C7-H21=104.1228 Si8-C7-H21=102.7868 Si12-C7-H21=100.8175 Si8-C9-H22=108.4562 Si8-C9-H23=115.5482 H22-C9-H23=106.6368 Si8-C9-H24=111.2266 H22-C9-H24=106.8551 H23-C9-H24=107.6918 Si8-C10-H25=108.6012 Si8-C10-H26=112.3138 H25-C10-H26=106.8341 Si8-C10-H27=113.6774 H25-C10-H27=107.128 H26-C10-H27=107.9461 Si8-C11-H28=109.9845 Si8-C11-H29=111.745 H28-C11-H29=107.0994 Si8-C11-H30=113.4042 H28-C11-H30=107.0235 H29-C11-H30=107.2745 Si12-C13-H31=107.7183 Si12-C13-H32=113.5631 H31-C13-H32=107.0204 Si12-C13-H33=112.8346 H31-C13-H33=107.1067 H32-C13-H33=108.2464 Si12-C14-H34=108.9001 Si12-C14-H35=112.2629 H34-C14-H35=106.82 Si12-C14-H36=114.0651 H34-C14-H36=106.2866 H35-C14-H36=108.0987 Si12-C15-H37=109.7178 Si12-C15-H38=113.5068 H37-C15-H38=107.1892 Si12-C15-H39=111.2043 H37-C15-H39=107.1593 H38-C15-H39=107.7901 N3-C16-H40=108.9894 N3-C16-H41=108.8147 H40-C16-H41=109.5167 N3-C16-H42=109.0599 H40-C16-H42=110.6064 H41-C16-H42=109.8216 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.556064 -1.128761 0.335519 2 6 0 2.917411 -1.140078 0.454274 3 7 0 3.668291 -0.122174 0.011291 4 6 0 3.069681 0.935674 -0.571134 5 6 0 1.717763 0.997191 -0.709585 6 6 0 0.888302 -0.036997 -0.231869 7 6 0 -0.610967 -0.007962 -0.477647 8 14 0 -1.612816 -1.616852 -0.102541 9 6 0 -0.787172 -3.099325 -0.942703 10 6 0 -3.315669 -1.475154 -0.893440 11 6 0 -1.753562 -1.906536 1.753685 12 14 0 -1.363843 1.706855 0.104303 13 6 0 -3.212432 1.625337 0.430215 14 6 0 -1.098555 2.998953 -1.251339 15 6 0 -0.510549 2.229305 1.700885 16 6 0 5.156363 -0.138957 0.156447 17 1 0 1.016156 -1.966523 0.709021 18 1 0 3.432643 -1.966086 0.895314 19 1 0 3.711183 1.715322 -0.923816 20 1 0 1.298986 1.845737 -1.200769 21 1 0 -0.702051 0.086455 -1.568798 22 1 0 -1.502967 -3.918496 -0.977239 23 1 0 0.100077 -3.482609 -0.449234 24 1 0 -0.519824 -2.870052 -1.972940 25 1 0 -3.720753 -2.476332 -1.027063 26 1 0 -3.276318 -1.016710 -1.880045 27 1 0 -4.027878 -0.920121 -0.295804 28 1 0 -2.361904 -2.787856 1.947517 29 1 0 -2.233087 -1.069984 2.256839 30 1 0 -0.793891 -2.068773 2.239717 31 1 0 -3.528803 2.603021 0.791200 32 1 0 -3.487438 0.901488 1.190968 33 1 0 -3.788978 1.413509 -0.464676 34 1 0 -1.809994 3.810020 -1.109319 35 1 0 -1.275898 2.595087 -2.246271 36 1 0 -0.111589 3.454201 -1.242702 37 1 0 -0.962541 3.145286 2.075964 38 1 0 0.552036 2.421126 1.581559 39 1 0 -0.627087 1.473347 2.475090 40 1 0 5.605216 0.052031 -0.806067 41 1 0 5.460251 -1.110972 0.508916 42 1 0 5.449564 0.616928 0.869064 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5536666 0.3061873 0.2305658 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1420.2415549894 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.66324592 A.U. after 12 cycles Convg = 0.3324D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000695181 0.011133837 -0.000559399 2 6 -0.000072611 -0.000292418 -0.000006970 3 7 0.000314222 0.000110532 -0.000048279 4 6 0.000021311 0.000020150 0.000125172 5 6 -0.000179913 0.000590164 -0.000388315 6 6 -0.001598600 -0.014794544 0.001003279 7 6 0.006755557 -0.000359981 0.000492920 8 14 0.000364417 0.000226520 -0.000499680 9 6 -0.000204356 -0.000072934 -0.000088541 10 6 -0.000203620 -0.000486865 0.000061392 11 6 -0.000047442 -0.000037125 0.000042260 12 14 -0.004484960 0.004278968 -0.000748009 13 6 -0.000106184 -0.000078208 -0.000054796 14 6 -0.000165134 0.000072354 0.000442000 15 6 -0.000022725 -0.000093139 -0.000017055 16 6 -0.000128085 -0.000048784 0.000006147 17 1 0.000484106 0.000144440 0.000665846 18 1 -0.000003187 0.000092174 0.000038925 19 1 -0.000014809 -0.000106518 -0.000029729 20 1 0.000262009 -0.000059457 -0.000253261 21 1 -0.000186106 -0.000121132 0.000193163 22 1 -0.000004357 -0.000043544 -0.000029608 23 1 -0.000049577 -0.000360813 -0.000302463 24 1 -0.000043231 0.000000993 0.000027241 25 1 0.000040948 -0.000043717 -0.000047960 26 1 -0.000012505 0.000072364 -0.000037831 27 1 0.000045528 0.000141265 0.000018502 28 1 -0.000004933 -0.000015256 -0.000017178 29 1 0.000060237 0.000017313 0.000031660 30 1 0.000041008 0.000090410 -0.000071213 31 1 -0.000013959 0.000022909 0.000054350 32 1 -0.000012262 -0.000066540 -0.000026082 33 1 0.000054135 0.000081339 -0.000027029 34 1 -0.000183203 0.000154347 -0.000114372 35 1 0.000077730 0.000037684 -0.000023535 36 1 -0.000090172 -0.000136734 0.000075608 37 1 -0.000008784 -0.000002388 0.000026943 38 1 0.000047398 -0.000060013 0.000119120 39 1 -0.000019894 -0.000023649 -0.000019862 40 1 0.000005166 0.000025731 -0.000003510 41 1 -0.000041606 0.000014802 0.000012806 42 1 0.000023623 -0.000024537 -0.000022656 ------------------------------------------------------------------- Cartesian Forces: Max 0.014794544 RMS 0.001858879 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000570( 1) 3 N 2 -0.000091( 2) 1 -0.002505( 42) 4 C 3 0.000341( 3) 2 -0.001223( 43) 1 0.002109( 82) 0 5 C 4 0.000646( 4) 3 -0.000092( 44) 2 0.001172( 83) 0 6 C 1 -0.000441( 5) 2 -0.003763( 45) 3 0.001584( 84) 0 7 C 6 0.000408( 6) 1 0.005251( 46) 2 0.000183( 85) 0 8 Si 7 0.000546( 7) 6 0.004342( 47) 1 -0.001082( 86) 0 9 C 8 0.000358( 8) 7 0.001811( 48) 6 -0.001819( 87) 0 10 C 8 0.000065( 9) 7 0.000371( 49) 6 0.000697( 88) 0 11 C 8 0.000017( 10) 7 -0.000212( 50) 6 0.000378( 89) 0 12 Si 7 -0.000163( 11) 6 -0.001799( 51) 1 -0.023303( 90) 0 13 C 12 0.000056( 12) 7 -0.000143( 52) 6 -0.000081( 91) 0 14 C 12 -0.000354( 13) 7 -0.000138( 53) 6 -0.001051( 92) 0 15 C 12 -0.000094( 14) 7 -0.000627( 54) 6 0.000452( 93) 0 16 C 3 -0.000006( 15) 2 -0.000361( 55) 1 0.000006( 94) 0 17 H 1 -0.000739( 16) 2 -0.000728( 56) 3 0.000259( 95) 0 18 H 2 0.000022( 17) 1 0.000065( 57) 6 -0.000159( 96) 0 19 H 4 -0.000027( 18) 3 0.000032( 58) 2 0.000193( 97) 0 20 H 5 0.000348( 19) 4 0.000225( 59) 3 0.000091( 98) 0 21 H 7 -0.000026( 20) 6 -0.000400( 60) 1 0.000445( 99) 0 22 H 9 0.000036( 21) 8 0.000027( 61) 7 0.000071( 100) 0 23 H 9 -0.000304( 22) 8 0.000712( 62) 7 0.000198( 101) 0 24 H 9 -0.000023( 23) 8 0.000087( 63) 7 0.000032( 102) 0 25 H 10 0.000007( 24) 8 0.000138( 64) 7 -0.000072( 103) 0 26 H 10 -0.000053( 25) 8 0.000074( 65) 7 -0.000099( 104) 0 27 H 10 0.000106( 26) 8 -0.000199( 66) 7 0.000078( 105) 0 28 H 11 0.000016( 27) 8 -0.000033( 67) 7 -0.000013( 106) 0 29 H 11 0.000029( 28) 8 -0.000068( 68) 7 -0.000105( 107) 0 30 H 11 -0.000053( 29) 8 0.000158( 69) 7 0.000149( 108) 0 31 H 13 -0.000007( 30) 12 -0.000093( 70) 7 -0.000078( 109) 0 32 H 13 -0.000007( 31) 12 0.000036( 71) 7 -0.000132( 110) 0 33 H 13 -0.000039( 32) 12 0.000110( 72) 7 -0.000145( 111) 0 34 H 14 0.000044( 33) 12 -0.000538( 73) 7 -0.000023( 112) 0 35 H 14 -0.000026( 34) 12 0.000150( 74) 7 0.000085( 113) 0 36 H 14 0.000014( 35) 12 -0.000083( 75) 7 0.000329( 114) 0 37 H 15 -0.000017( 36) 12 0.000041( 76) 7 -0.000020( 115) 0 38 H 15 0.000132( 37) 12 -0.000104( 77) 7 0.000006( 116) 0 39 H 15 0.000012( 38) 12 -0.000072( 78) 7 0.000002( 117) 0 40 H 16 -0.000018( 39) 3 0.000005( 79) 2 0.000038( 118) 0 41 H 16 0.000041( 40) 3 0.000000( 80) 2 -0.000039( 119) 0 42 H 16 -0.000021( 41) 3 -0.000035( 81) 2 -0.000059( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.023303058 RMS 0.002306506 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 6 out of a maximum of 130 on scan point 5 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 2 3 4 6 5 Trust test=-1.21D-01 RLast= 1.26D-01 DXMaxT set to 7.07D-02 Eigenvalues --- -0.00339 0.00230 0.00321 0.00383 0.00474 Eigenvalues --- 0.00527 0.00822 0.01274 0.03069 0.03620 Eigenvalues --- 0.04124 0.06659 0.07612 0.07732 0.07838 Eigenvalues --- 0.07889 0.07926 0.07988 0.08089 0.08163 Eigenvalues --- 0.08225 0.08461 0.08631 0.08761 0.09184 Eigenvalues --- 0.09748 0.10358 0.12102 0.12255 0.15676 Eigenvalues --- 0.16803 0.17356 0.17777 0.18323 0.18335 Eigenvalues --- 0.18607 0.19056 0.19521 0.19817 0.20049 Eigenvalues --- 0.20356 0.20508 0.20703 0.21762 0.22113 Eigenvalues --- 0.23029 0.23648 0.24253 0.25870 0.28219 Eigenvalues --- 0.29699 0.29963 0.30176 0.30277 0.31015 Eigenvalues --- 0.31097 0.31372 0.31668 0.31885 0.32320 Eigenvalues --- 0.32458 0.32597 0.32775 0.33337 0.33537 Eigenvalues --- 0.33717 0.33760 0.34126 0.34375 0.34867 Eigenvalues --- 0.35100 0.35145 0.35343 0.36398 0.37307 Eigenvalues --- 0.37640 0.38268 0.38301 0.38348 0.38397 Eigenvalues --- 0.38411 0.38471 0.38509 0.38516 0.38558 Eigenvalues --- 0.38599 0.38750 0.38841 0.39025 0.39171 Eigenvalues --- 0.39291 0.39393 0.39493 0.39708 0.40226 Eigenvalues --- 0.40657 0.40879 0.41154 0.41246 0.41317 Eigenvalues --- 0.41620 0.43660 0.43992 0.44565 0.46673 Eigenvalues --- 0.47313 0.48293 0.49112 0.51811 0.55356 Eigenvalues --- 0.56541 0.58117 0.61532 0.65617 0.71680 Eigenvalues --- 0.80087 2.04464 3.44030 24.158021000.00000 RFO step: Lambda=-3.38881304D-03. Quartic linear search produced a step of -0.54735. Maximum step size ( 0.071) exceeded in Quadratic search. -- Step size scaled by 0.001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.58243 -0.00057 0.00043 0.00017 0.00059 2.58302 r2 2.53264 -0.00009 -0.00032 -0.00014 -0.00046 2.53218 r3 2.54699 0.00034 0.00029 0.00005 0.00034 2.54733 r4 2.57075 0.00065 -0.00027 -0.00013 -0.00040 2.57035 r5 2.64547 -0.00044 -0.00078 -0.00025 -0.00102 2.64445 r6 2.87155 0.00041 0.00029 0.00031 0.00060 2.87215 r7 3.65110 0.00055 -0.00011 -0.00026 -0.00037 3.65073 r8 3.57817 0.00036 0.00075 0.00023 0.00098 3.57915 r9 3.55816 0.00007 0.00034 -0.00041 -0.00008 3.55809 r10 3.56017 0.00002 -0.00050 -0.00013 -0.00064 3.55953 r11 3.70603 -0.00016 0.00039 0.00056 0.00095 3.70697 r12 3.55055 0.00006 0.00021 0.00018 0.00039 3.55094 r13 3.57436 -0.00035 -0.00035 -0.00008 -0.00042 3.57394 r14 3.56059 -0.00009 0.00004 -0.00001 0.00002 3.56061 r15 2.82557 -0.00001 0.00001 -0.00002 -0.00001 2.82557 r16 2.01134 -0.00074 -0.00064 -0.00044 -0.00109 2.01025 r17 2.01968 0.00002 -0.00001 0.00000 0.00000 2.01968 r18 2.02100 -0.00003 -0.00001 -0.00001 -0.00002 2.02099 r19 2.01472 0.00035 0.00043 0.00008 0.00051 2.01523 r20 2.07683 -0.00003 -0.00009 0.00014 0.00005 2.07688 r21 2.05676 0.00004 0.00010 0.00008 0.00018 2.05694 r22 2.05071 -0.00030 -0.00028 -0.00019 -0.00047 2.05024 r23 2.05749 -0.00002 0.00003 -0.00001 0.00002 2.05751 r24 2.05651 0.00001 -0.00001 0.00015 0.00014 2.05665 r25 2.05721 -0.00005 0.00002 0.00009 0.00011 2.05732 r26 2.04621 0.00011 0.00009 -0.00030 -0.00021 2.04600 r27 2.05657 0.00002 -0.00004 -0.00004 -0.00007 2.05650 r28 2.05531 0.00003 -0.00010 0.00001 -0.00010 2.05522 r29 2.05583 -0.00005 0.00013 0.00006 0.00019 2.05602 r30 2.05821 -0.00001 0.00001 0.00002 0.00004 2.05825 r31 2.05132 -0.00001 -0.00025 -0.00026 -0.00050 2.05081 r32 2.05112 -0.00004 0.00012 0.00015 0.00027 2.05139 r33 2.05637 0.00004 0.00012 0.00000 0.00011 2.05648 r34 2.05663 -0.00003 -0.00006 0.00000 -0.00006 2.05657 r35 2.05401 0.00001 -0.00005 -0.00001 -0.00007 2.05394 r36 2.05625 -0.00002 -0.00005 -0.00001 -0.00006 2.05618 r37 2.05287 0.00013 0.00021 0.00000 0.00020 2.05308 r38 2.05663 0.00001 -0.00009 0.00008 -0.00002 2.05661 r39 2.03914 -0.00002 0.00010 -0.00003 0.00007 2.03920 r40 2.03652 0.00004 -0.00001 0.00001 0.00000 2.03652 r41 2.03981 -0.00002 -0.00010 0.00003 -0.00007 2.03975 a1 2.12130 -0.00250 0.00038 0.00021 0.00058 2.12188 a2 2.08301 -0.00122 0.00005 -0.00008 -0.00002 2.08299 a3 2.11863 -0.00009 -0.00041 -0.00015 -0.00056 2.11807 a4 2.11397 -0.00376 -0.00036 -0.00001 -0.00038 2.11359 a5 2.15446 0.00525 0.00514 0.00253 0.00767 2.16213 a6 2.05364 0.00434 0.00680 0.00453 0.01133 2.06497 a7 1.91741 0.00181 0.00248 0.00206 0.00453 1.92195 a8 1.90153 0.00037 -0.00208 0.00023 -0.00186 1.89967 a9 1.93700 -0.00021 0.00030 -0.00099 -0.00068 1.93632 a10 1.92568 -0.00180 -0.00384 -0.00155 -0.00539 1.92029 a11 1.97278 -0.00014 0.00070 0.00064 0.00134 1.97412 a12 1.90794 -0.00014 0.00171 0.00087 0.00258 1.91052 a13 1.89657 -0.00063 -0.00255 -0.00130 -0.00385 1.89272 a14 2.11411 -0.00036 0.00018 0.00002 0.00020 2.11431 a15 2.05818 -0.00073 -0.00091 -0.00064 -0.00154 2.05663 a16 2.12058 0.00006 -0.00031 -0.00014 -0.00045 2.12013 a17 2.03562 0.00003 0.00004 0.00006 0.00009 2.03571 a18 2.06375 0.00023 0.00023 -0.00017 0.00005 2.06381 a19 1.81729 -0.00040 -0.00183 -0.00151 -0.00334 1.81394 a20 1.89292 0.00003 -0.00124 -0.00047 -0.00171 1.89121 a21 2.01670 0.00071 0.00265 0.00159 0.00424 2.02094 a22 1.94127 0.00009 -0.00031 -0.00049 -0.00080 1.94047 a23 1.89545 0.00014 -0.00006 -0.00077 -0.00083 1.89462 a24 1.96025 0.00007 -0.00034 -0.00201 -0.00234 1.95790 a25 1.98405 -0.00020 0.00060 0.00275 0.00336 1.98740 a26 1.91959 -0.00003 0.00053 0.00060 0.00113 1.92072 a27 1.95032 -0.00007 0.00006 -0.00030 -0.00024 1.95008 a28 1.97928 0.00016 -0.00107 -0.00040 -0.00147 1.97781 a29 1.88004 -0.00009 0.00005 -0.00025 -0.00019 1.87984 a30 1.98205 0.00004 0.00077 0.00080 0.00157 1.98362 a31 1.96934 0.00011 -0.00071 -0.00054 -0.00125 1.96809 a32 1.90067 -0.00054 -0.00228 -0.00056 -0.00284 1.89782 a33 1.95936 0.00015 0.00188 0.00035 0.00223 1.96159 a34 1.99081 -0.00008 -0.00028 0.00011 -0.00016 1.99065 a35 1.91494 0.00004 0.00062 0.00027 0.00090 1.91583 a36 1.98107 -0.00010 -0.00107 0.00065 -0.00043 1.98064 a37 1.94088 -0.00007 0.00037 -0.00097 -0.00061 1.94027 a38 1.90222 0.00001 0.00018 -0.00007 0.00011 1.90233 a39 1.89917 0.00000 -0.00001 0.00000 0.00000 1.89917 a40 1.90345 -0.00004 -0.00021 0.00006 -0.00015 1.90330 d1 -0.00567 0.00211 0.00050 0.00040 0.00090 -0.00477 d2 0.00921 0.00117 0.00035 -0.00009 0.00026 0.00948 d3 -0.02248 0.00158 0.00024 0.00026 0.00050 -0.02198 d4 3.06517 0.00018 0.00079 -0.00018 0.00061 3.06577 d6 5.40380 -0.00182 0.00051 0.00121 0.00172 5.40552 d7 3.39510 0.00070 0.00482 0.00472 0.00954 3.40464 d8 1.25753 0.00038 0.00381 0.00340 0.00720 1.26473 d10 3.50718 -0.00008 -0.00178 -0.00185 -0.00363 3.50356 d11 1.42980 -0.00105 -0.00475 -0.00295 -0.00770 1.42210 d12 5.60144 0.00045 -0.00147 -0.00305 -0.00452 5.59692 d13 3.13241 0.00001 0.00336 -0.00093 0.00243 3.13484 d14 3.14390 0.00026 0.00085 0.00022 0.00106 3.14496 d15 3.13076 -0.00016 -0.00071 0.00014 -0.00057 3.13019 d16 3.15956 0.00019 0.00066 0.00011 0.00078 3.16033 d17 3.16896 0.00009 0.00000 0.00045 0.00045 3.16941 d18 4.23130 0.00045 0.00236 -0.00270 -0.00033 4.23096 d19 3.43488 0.00007 0.01051 -0.00141 0.00910 3.44398 d20 1.34731 0.00020 0.01029 -0.00176 0.00853 1.35584 d21 5.48091 0.00003 0.00890 -0.00221 0.00669 5.48760 d22 2.75929 -0.00007 -0.00753 0.02656 0.01903 2.77832 d23 0.70098 -0.00010 -0.00715 0.02853 0.02139 0.72237 d24 4.83860 0.00008 -0.00711 0.02783 0.02072 4.85932 d25 3.09249 -0.00001 0.00002 0.00876 0.00878 3.10127 d26 1.01888 -0.00010 -0.00067 0.00837 0.00770 1.02659 d27 5.18325 0.00015 0.00040 0.00943 0.00983 5.19308 d28 3.09531 -0.00008 -0.01241 -0.02356 -0.03597 3.05934 d29 1.03003 -0.00013 -0.01294 -0.02378 -0.03672 0.99331 d30 5.15493 -0.00015 -0.01274 -0.02403 -0.03677 5.11816 d31 2.77747 -0.00002 -0.00315 -0.00948 -0.01263 2.76484 d32 0.71664 0.00008 -0.00269 -0.00917 -0.01186 0.70478 d33 4.84612 0.00033 -0.00421 -0.00932 -0.01352 4.83260 d34 3.20872 -0.00002 0.00313 -0.00182 0.00131 3.21003 d35 1.11636 0.00001 0.00362 -0.00243 0.00119 1.11756 d36 5.27472 0.00000 0.00395 -0.00222 0.00174 5.27646 d37 2.22740 0.00004 -0.03413 0.01131 -0.02282 2.20458 d38 6.42712 -0.00004 -0.03503 0.01161 -0.02341 6.40371 d39 4.33650 -0.00006 -0.03407 0.01129 -0.02278 4.31372 d5 6.20226 -0.00108 0.00032 -0.00361 -0.00329 6.19898 d9 2.35619 -0.02330 0.00000 0.00000 0.00000 2.35619 Item Value Threshold Converged? Maximum Force 0.005251 0.002500 NO RMS Force 0.000895 0.001667 YES Maximum Displacement 0.036767 0.010000 NO RMS Displacement 0.008346 0.006667 NO Predicted change in Energy=-9.007456D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.366876( 1) 3 3 N 2 1.339974( 2) 1 121.575( 42) 4 4 C 3 1.347990( 3) 2 119.346( 43) 1 -0.273( 82) 0 5 5 C 4 1.360170( 4) 3 121.357( 44) 2 0.543( 83) 0 6 6 C 1 1.399382( 5) 2 121.100( 45) 3 -1.260( 84) 0 7 7 C 6 1.519875( 6) 1 123.881( 46) 2 175.656( 85) 0 8 8 Si 7 1.931884( 7) 6 118.314( 47) 1 355.175( 86) 0 9 9 C 8 1.894006( 8) 7 110.120( 48) 6 309.713( 87) 0 10 10 C 8 1.882859( 9) 7 108.843( 49) 6 195.071( 88) 0 11 11 C 8 1.883622( 10) 7 110.943( 50) 6 72.464( 89) 0 12 12 Si 7 1.961646( 11) 6 110.025( 51) 1 135.000( 90) 0 13 13 C 12 1.879075( 12) 7 113.109( 52) 6 200.739( 91) 0 14 14 C 12 1.891246( 13) 7 109.465( 53) 6 81.480( 92) 0 15 15 C 12 1.884193( 14) 7 108.445( 54) 6 320.680( 93) 0 16 16 C 3 1.495225( 15) 2 121.141( 55) 1 179.613( 94) 0 17 17 H 1 1.063780( 16) 2 117.836( 56) 3 180.193( 95) 0 18 18 H 2 1.068769( 17) 1 121.474( 57) 6 179.347( 96) 0 19 19 H 4 1.069460( 18) 3 116.638( 58) 2 181.074( 97) 0 20 20 H 5 1.066414( 19) 4 118.247( 59) 3 181.594( 98) 0 21 21 H 7 1.099037( 20) 6 103.931( 60) 1 242.416( 99) 0 22 22 H 9 1.088488( 21) 8 108.358( 61) 7 197.325(100) 0 23 23 H 9 1.084938( 22) 8 115.791( 62) 7 77.684(101) 0 24 24 H 9 1.088788( 23) 8 111.181( 63) 7 314.416(102) 0 25 25 H 10 1.088335( 24) 8 108.554( 64) 7 159.186(103) 0 26 26 H 10 1.088685( 25) 8 112.180( 65) 7 41.389(104) 0 27 27 H 10 1.082695( 26) 8 113.870( 66) 7 278.419(105) 0 28 28 H 11 1.088251( 27) 8 110.049( 67) 7 177.690(106) 0 29 29 H 11 1.087574( 28) 8 111.731( 68) 7 58.819(107) 0 30 30 H 11 1.087997( 29) 8 113.320( 69) 7 297.542(108) 0 31 31 H 13 1.089177( 30) 12 107.707( 70) 7 175.288(109) 0 32 32 H 13 1.085244( 31) 12 113.653( 71) 7 56.913(110) 0 33 33 H 13 1.085547( 32) 12 112.763( 72) 7 293.249(111) 0 34 34 H 14 1.088244( 33) 12 108.737( 73) 7 158.414(112) 0 35 35 H 14 1.088291( 34) 12 112.391( 74) 7 40.381(113) 0 36 36 H 14 1.086898( 35) 12 114.056( 75) 7 276.888(114) 0 37 37 H 15 1.088086( 36) 12 109.769( 76) 7 183.921(115) 0 38 38 H 15 1.086442( 37) 12 113.482( 77) 7 64.031(116) 0 39 39 H 15 1.088313( 38) 12 111.170( 78) 7 302.319(117) 0 40 40 H 16 1.079100( 39) 3 108.996( 79) 2 126.313(118) 0 41 41 H 16 1.077677( 40) 3 108.815( 80) 2 366.905(119) 0 42 42 H 16 1.079387( 41) 3 109.051( 81) 2 247.158(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.366876 3 7 0 1.141600 0.000000 2.068502 4 6 0 2.319673 -0.005601 1.413375 5 6 0 2.373781 -0.000248 0.054293 6 6 0 1.197955 0.026340 -0.722828 7 6 0 1.275645 -0.067552 -2.237810 8 14 0 -0.358140 -0.375363 -3.221769 9 6 0 -1.294919 -1.847382 -2.484976 10 6 0 0.078481 -0.902667 -4.975756 11 6 0 -1.442463 1.164854 -3.225048 12 14 0 2.529537 1.272617 -2.930455 13 6 0 2.254547 1.671013 -4.746104 14 6 0 4.298664 0.624310 -2.767050 15 6 0 2.310298 2.861409 -1.941589 16 6 0 1.130290 0.008643 3.563660 17 1 0 -0.940679 0.003168 -0.496731 18 1 0 -0.911473 -0.009647 1.924899 19 1 0 3.203200 -0.023275 2.015713 20 1 0 3.331960 -0.031209 -0.412797 21 1 0 1.839243 -0.993915 -2.416951 22 1 0 -2.024027 -2.190714 -3.216639 23 1 0 -1.843824 -1.647800 -1.570667 24 1 0 -0.624718 -2.683477 -2.292012 25 1 0 -0.777099 -1.420786 -5.404717 26 1 0 0.913571 -1.600743 -4.999199 27 1 0 0.315090 -0.077292 -5.635303 28 1 0 -2.338753 0.988865 -3.816642 29 1 0 -0.930177 2.017029 -3.665703 30 1 0 -1.769152 1.463706 -2.231217 31 1 0 2.935045 2.477817 -5.014985 32 1 0 1.249817 2.015399 -4.968971 33 1 0 2.479040 0.833052 -5.398668 34 1 0 4.933585 1.159922 -3.470093 35 1 0 4.377328 -0.432635 -3.014141 36 1 0 4.736567 0.774670 -1.783699 37 1 0 2.947021 3.641878 -2.353151 38 1 0 2.568760 2.756912 -0.891525 39 1 0 1.284564 3.220800 -1.997564 40 1 0 1.728948 -0.813597 3.924198 41 1 0 0.114568 -0.108455 3.904226 42 1 0 1.527000 0.949528 3.913564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366876 0.000000 3 N 2.362616 1.339974 0.000000 4 C 2.716347 2.320145 1.347990 0.000000 5 C 2.374402 2.712510 2.361209 1.360170 0.000000 6 C 1.399382 2.408870 2.792024 2.413014 1.409678 7 C 2.576747 3.824342 4.308927 3.798024 2.542473 8 Si 3.263274 4.617881 5.511541 5.365815 4.282136 9 C 3.356299 4.463900 5.484853 5.626240 4.828991 10 C 5.057580 6.407023 7.180989 6.829983 5.602156 11 C 3.720016 4.952106 6.004660 6.085934 5.164809 12 Si 4.075006 5.146374 5.341862 4.532852 3.248563 13 C 5.513690 6.726351 7.104210 6.383922 5.084402 14 C 5.150227 5.996467 5.808561 4.667885 3.472063 15 C 4.158714 4.946825 5.063037 4.413118 3.489506 16 C 3.738623 2.470524 1.495225 2.457347 3.723171 17 H 1.063780 2.087562 3.303985 3.778687 3.359953 18 H 2.129815 1.068769 2.058113 3.271388 3.780496 19 H 3.784723 3.268336 2.062407 1.069460 2.129703 20 H 3.357579 3.777588 3.309909 2.088130 1.066414 21 H 3.195674 4.322965 4.646919 3.984843 2.716643 22 H 4.386648 5.468502 6.538588 6.714125 5.902360 23 H 2.929493 3.839804 4.987139 5.379222 4.810729 24 H 3.583942 4.580260 5.416180 5.437862 4.657881 25 H 5.642117 6.962542 7.845320 7.620966 6.461173 26 H 5.328131 6.627511 7.250294 6.755938 5.498325 27 H 5.644634 7.009691 7.748400 7.328530 6.051086 28 H 4.584144 5.772043 6.908374 7.074106 6.178224 29 H 4.286142 5.500953 6.421976 6.359999 5.368790 30 H 3.201666 4.268326 5.394673 5.671014 4.952839 31 H 6.316973 7.448639 7.715686 6.918805 5.670397 32 H 5.505864 6.765118 7.321172 6.779629 5.528047 33 H 5.998769 7.253426 7.631602 6.865323 5.517268 34 H 6.142249 7.005851 6.811799 5.660322 4.507759 35 H 5.332281 6.208179 6.040726 4.900939 3.690047 36 H 5.120231 5.741193 5.325725 4.083073 3.092162 37 H 5.242664 5.982207 6.006150 5.280567 4.403347 38 H 3.872197 4.393116 4.289418 3.606395 2.921390 39 H 4.001740 4.831471 5.189112 4.807871 3.971355 40 H 4.364691 3.192350 2.109626 2.702969 4.006683 41 H 3.907412 2.542250 2.106286 3.328273 4.465169 42 H 4.306892 3.117524 2.110543 2.791334 4.063630 6 7 8 9 10 6 C 0.000000 7 C 1.519875 0.000000 8 Si 2.971111 1.931884 0.000000 9 C 3.581957 3.136348 1.894006 0.000000 10 C 4.494849 3.102735 1.882859 2.997115 0.000000 11 C 3.811708 3.143497 1.883622 3.105324 3.106910 12 Si 2.863552 1.961646 3.337571 4.955734 3.863002 13 C 4.473040 3.205059 3.652039 5.485482 3.378140 14 C 3.761756 3.146016 4.784552 6.121846 5.001998 15 C 3.280289 3.120427 4.385899 5.955297 5.324982 16 C 4.287059 5.803790 6.957365 6.775874 8.652075 17 H 2.150677 2.819299 2.812200 2.739186 4.681975 18 H 3.385475 4.702657 5.189231 4.792839 7.028267 19 H 3.394566 4.670106 6.343369 6.619414 7.708297 20 H 2.157177 2.749623 4.650334 5.385204 5.671433 21 H 2.078995 1.099037 2.420502 3.249000 3.107425 22 H 4.638489 4.043977 2.463880 1.088488 3.028878 23 H 3.574072 3.559964 2.559783 1.084938 3.980592 24 H 3.623200 3.233787 2.502579 1.088788 3.296704 25 H 5.283473 4.009277 2.456359 2.995832 1.088335 26 H 4.584279 3.179157 2.505606 3.355529 1.088685 27 H 4.992253 3.530683 2.523337 3.955996 1.082695 28 H 4.796503 4.083209 2.477462 3.302608 3.280923 29 H 4.141533 3.354102 2.499568 4.057194 3.355332 30 H 3.625600 3.408164 2.520778 3.354489 4.067672 31 H 5.239259 4.116457 4.711828 6.557506 4.425965 32 H 4.689218 3.434908 3.369567 5.250427 3.144389 33 H 4.914818 3.500039 3.774751 5.469651 2.992366 34 H 4.773616 4.050401 5.515535 6.986315 5.485739 35 H 3.945781 3.218139 4.740364 5.869915 4.748573 36 H 3.769247 3.590758 5.417256 6.614059 5.890709 37 H 4.334662 4.070218 5.274164 6.938544 5.979921 38 H 3.059998 3.385591 4.879337 6.218250 6.022869 39 H 3.440498 3.297129 4.138786 5.707694 5.227547 40 H 4.752084 6.223537 7.457401 7.161704 9.052135 41 H 4.754106 6.250950 7.146643 6.769965 8.915501 42 H 4.738849 6.239955 7.498138 7.531750 9.195045 11 12 13 14 15 11 C 0.000000 12 Si 3.984367 0.000000 13 C 4.029602 1.879075 0.000000 14 C 5.784677 1.891246 3.031609 0.000000 15 C 4.313789 1.884193 3.047205 3.104770 0.000000 16 C 7.351356 6.762325 8.548661 7.106020 6.311770 17 H 3.007493 4.424580 5.572105 5.743769 4.563552 18 H 5.308800 6.087628 7.573018 7.040016 5.794178 19 H 7.103479 5.157299 7.035107 4.949165 4.977842 20 H 5.668724 2.946599 4.778695 2.628066 3.427569 21 H 4.010348 2.424326 3.563604 2.964789 3.912976 22 H 3.405602 5.728133 5.963086 6.935626 6.777615 23 H 3.287717 5.431771 6.155856 6.657625 6.142253 24 H 4.043378 5.099766 5.768389 5.950362 6.283539 25 H 3.446622 4.930541 4.379939 6.074790 6.313673 26 H 4.043146 3.891946 3.544948 4.625170 5.586646 27 H 3.231292 3.747296 2.758394 4.958627 5.124484 28 H 1.088251 4.956419 4.735782 6.729773 5.351254 29 H 1.087574 3.614465 3.380749 5.485254 3.766460 30 H 1.087997 4.359378 4.749504 6.148991 4.321963 31 H 4.908189 2.441764 1.089177 3.216855 3.159623 32 H 3.318594 2.518919 1.085244 4.009869 3.317438 33 H 4.495876 2.507557 1.085547 3.206246 4.011745 34 H 6.380757 2.466446 3.011090 1.088244 3.480376 35 H 6.038743 2.515794 3.454161 1.088291 4.034069 36 H 6.356897 2.536530 3.967329 1.086898 3.204090 37 H 5.115019 2.474059 3.176484 3.332261 1.088086 38 H 4.906108 2.522282 4.016926 3.325380 1.086442 39 H 3.629092 2.493123 3.301089 4.051995 1.088313 40 H 8.067455 7.209681 9.034583 7.310528 6.946300 41 H 7.407578 7.379180 9.087036 7.908826 6.914829 42 H 7.734589 6.924599 8.720076 7.240062 6.208998 16 17 18 19 20 16 C 0.000000 17 H 4.558038 0.000000 18 H 2.618142 2.421840 0.000000 19 H 2.587298 4.846112 4.115698 0.000000 20 H 4.545453 4.273602 4.844793 2.431934 0.000000 21 H 6.105361 3.522695 5.233248 4.738252 2.677992 22 H 7.794827 3.658505 5.694755 7.707088 6.419625 23 H 6.160396 2.166727 3.971373 6.401067 5.544617 24 H 6.679555 3.246679 5.001393 6.347135 5.120671 25 H 9.279719 5.112997 7.465430 8.535725 6.613211 26 H 8.715482 5.126694 7.335223 7.545846 5.417298 27 H 9.235413 5.290402 7.659353 8.178150 6.031434 28 H 8.213644 3.734705 5.999954 8.108886 6.692062 29 H 7.780926 3.754748 5.946646 7.316155 5.739554 30 H 6.641127 2.414121 4.492180 6.706103 5.618075 31 H 9.107530 6.446685 8.315358 7.467134 5.256699 32 H 8.766250 5.371059 7.503161 7.533771 5.411344 33 H 9.100664 6.034250 8.114207 7.498716 5.131600 34 H 8.078624 6.684754 8.039810 5.872670 3.651171 35 H 7.348840 5.899871 7.248756 5.181273 2.832124 36 H 6.495096 5.872191 6.802148 4.174142 2.121728 37 H 7.177015 5.639212 6.820801 5.708410 4.171896 38 H 5.428705 4.478296 5.262901 4.072344 2.930063 39 H 6.424092 4.190151 5.535710 5.505595 4.156787 40 H 1.079100 5.228635 3.408131 2.537783 4.689489 41 H 1.077677 4.527077 2.231649 3.621240 5.384632 42 H 1.079387 5.141570 3.289523 2.712532 4.789272 21 22 23 24 25 21 H 0.000000 22 H 4.122703 0.000000 23 H 3.835198 1.742541 0.000000 24 H 2.990206 1.748089 1.754760 0.000000 25 H 3.994272 2.633497 3.986148 3.362520 0.000000 26 H 2.809468 3.486412 4.400031 3.296590 1.747911 27 H 3.677095 3.973406 4.862990 4.342008 1.746718 28 H 4.831791 3.250966 3.498765 4.329955 3.281336 29 H 4.277247 4.370728 4.319131 4.906636 3.855668 30 H 4.369772 3.793521 3.181724 4.302621 4.401769 31 H 4.472526 7.044262 7.191775 6.835602 5.397315 32 H 3.989511 5.610714 5.876913 5.723585 4.013182 33 H 3.554966 5.846539 6.284534 5.625886 3.960083 34 H 3.914470 7.726537 7.577889 6.859616 6.558562 35 H 2.667123 6.641475 6.500998 5.532470 5.767097 36 H 3.453026 7.520136 7.015361 6.400042 6.952145 37 H 4.766740 7.712072 7.179496 7.264376 6.986536 38 H 4.114343 7.139948 6.271652 6.462004 7.001203 39 H 4.271695 6.458901 5.802786 6.212290 6.115838 40 H 6.344671 8.183692 6.607128 6.904887 9.678719 41 H 6.611794 7.721147 6.014927 6.750603 9.443183 42 H 6.629471 8.562167 6.941568 7.505850 9.887246 26 27 28 29 30 26 H 0.000000 27 H 1.756050 0.000000 28 H 4.322282 3.389263 0.000000 29 H 4.273861 3.133080 1.750426 0.000000 30 H 4.924385 4.278614 1.750283 1.751512 0.000000 31 H 4.552060 3.711811 5.609452 4.119809 5.559429 32 H 3.631867 2.386853 3.906337 2.539858 4.112643 33 H 2.921237 2.359534 5.073284 4.003464 5.336441 34 H 5.110768 5.248746 7.282600 5.929300 6.823033 35 H 4.159632 4.847529 6.911614 5.881751 6.479838 36 H 5.531485 5.925382 7.364706 6.098966 6.557395 37 H 6.214624 5.615318 6.092592 4.404042 5.196305 38 H 6.213034 5.967845 5.980467 4.526152 4.720661 39 H 5.691636 5.005041 4.628067 3.022719 3.530886 40 H 8.995079 9.691501 8.928363 8.525842 7.437200 41 H 9.062908 9.541687 8.175249 7.931771 6.607855 42 H 9.290722 9.680080 8.643013 8.038816 6.991948 31 32 33 34 35 31 H 0.000000 32 H 1.748125 0.000000 33 H 1.749401 1.758856 0.000000 34 H 2.849158 4.068000 3.138636 0.000000 35 H 3.815009 4.426687 3.300216 1.747442 0.000000 36 H 4.072764 4.882909 4.262375 1.741023 1.760860 37 H 2.905261 3.516880 4.169373 3.369584 4.368563 38 H 4.149094 4.349140 4.901390 3.846009 4.236700 39 H 3.518657 3.206783 4.323843 4.441949 4.893487 40 H 9.601931 9.344583 9.496837 8.296988 7.436370 41 H 9.705473 9.194192 9.644739 8.900128 8.132651 42 H 9.167184 8.950550 9.361496 8.134340 7.617601 36 37 38 39 40 36 H 0.000000 37 H 3.427482 0.000000 38 H 3.069958 1.750028 0.000000 39 H 4.236227 1.751431 1.757178 0.000000 40 H 6.644430 7.793591 6.053512 7.179213 0.000000 41 H 7.382091 7.825762 6.101853 6.876332 1.761773 42 H 6.541460 6.966845 5.238395 6.337104 1.774684 41 42 41 H 0.000000 42 H 1.764760 0.000000 Interatomic angles: C1-C2-N3=121.5748 C2-N3-C4=119.3464 N3-C4-C5=121.3567 C2-C1-C6=121.1 C1-C6-C7=123.8808 C6-C7-Si8=118.3138 C7-Si8-C9=110.1196 C7-Si8-C10=108.843 C9-Si8-C10=105.0358 C7-Si8-C11=110.9427 C9-Si8-C11=110.5768 C10-Si8-C11=111.1535 C6-C7-Si12=110.0247 Si8-C7-Si12=118.0074 C7-Si12-C13=113.1089 C7-Si12-C14=109.465 C13-Si12-C14=107.041 C7-Si12-C15=108.4447 C13-Si12-C15=108.1377 C14-Si12-C15=110.6433 C2-N3-C16=121.1408 C4-N3-C16=119.5126 C2-C1-H17=117.8364 C6-C1-H17=121.0473 C1-C2-H18=121.4744 N3-C2-H18=116.9481 N3-C4-H19=116.6379 C5-C4-H19=122.0033 C4-C5-H20=118.2474 C6-C7-H21=103.9312 Si8-C7-H21=102.4956 Si12-C7-H21=100.9821 Si8-C9-H22=108.3584 Si8-C9-H23=115.7914 H22-C9-H23=106.5947 Si8-C9-H24=111.181 H22-C9-H24=106.8119 H23-C9-H24=107.6579 Si8-C10-H25=108.5537 Si8-C10-H26=112.1795 H25-C10-H26=106.8143 Si8-C10-H27=113.8697 H25-C10-H27=107.1347 H26-C10-H27=107.9428 Si8-C11-H28=110.0493 Si8-C11-H29=111.7313 H28-C11-H29=107.1217 Si8-C11-H30=113.3199 H28-C11-H30=107.0789 H29-C11-H30=107.2363 Si12-C13-H31=107.7072 Si12-C13-H32=113.6529 H31-C13-H32=107.0177 Si12-C13-H33=112.7631 H31-C13-H33=107.1093 H32-C13-H33=108.2382 Si12-C14-H34=108.7373 Si12-C14-H35=112.3906 H34-C14-H35=106.8073 Si12-C14-H36=114.0558 H34-C14-H36=106.3401 H35-C14-H36=108.0982 Si12-C15-H37=109.7691 Si12-C15-H38=113.4823 H37-C15-H38=107.179 Si12-C15-H39=111.1695 H37-C15-H39=107.1699 H38-C15-H39=107.7998 N3-C16-H40=108.9955 N3-C16-H41=108.8145 H40-C16-H41=109.5422 N3-C16-H42=109.0513 H40-C16-H42=110.6091 H41-C16-H42=109.7961 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.556371 -1.147021 0.344742 2 6 0 2.918347 -1.161208 0.459505 3 7 0 3.670997 -0.148173 0.009161 4 6 0 3.073862 0.909028 -0.576357 5 6 0 1.721813 0.973895 -0.709833 6 6 0 0.890461 -0.057024 -0.226869 7 6 0 -0.608834 -0.013967 -0.472386 8 14 0 -1.644215 -1.601996 -0.100462 9 6 0 -0.850350 -3.106989 -0.932348 10 6 0 -3.334309 -1.430014 -0.912349 11 6 0 -1.806782 -1.880415 1.755363 12 14 0 -1.334553 1.714866 0.104262 13 6 0 -3.184642 1.666587 0.429476 14 6 0 -1.043118 3.003628 -1.248871 15 6 0 -0.471382 2.221110 1.700769 16 6 0 5.159655 -0.169924 0.147442 17 1 0 1.017082 -1.981186 0.725483 18 1 0 3.432303 -1.985965 0.904357 19 1 0 3.716721 1.684513 -0.935662 20 1 0 1.303514 1.821241 -1.204069 21 1 0 -0.695676 0.076209 -1.564269 22 1 0 -1.589409 -3.905002 -0.974457 23 1 0 0.020885 -3.517571 -0.432887 24 1 0 -0.567777 -2.884919 -1.960111 25 1 0 -3.765376 -2.422582 -1.028369 26 1 0 -3.269351 -0.996435 -1.908855 27 1 0 -4.038510 -0.841578 -0.337829 28 1 0 -2.425897 -2.754261 1.948703 29 1 0 -2.281834 -1.035844 2.249166 30 1 0 -0.852877 -2.048699 2.250828 31 1 0 -3.477452 2.639370 0.822237 32 1 0 -3.478077 0.925343 1.165825 33 1 0 -3.765336 1.498240 -0.472115 34 1 0 -1.751577 3.818575 -1.113876 35 1 0 -1.211214 2.602539 -2.246492 36 1 0 -0.053342 3.452228 -1.227675 37 1 0 -0.906561 3.144441 2.077612 38 1 0 0.594397 2.394356 1.580525 39 1 0 -0.600566 1.466091 2.473869 40 1 0 5.604871 -0.007323 -0.821991 41 1 0 5.459610 -1.133780 0.524797 42 1 0 5.460662 0.602924 0.838222 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5542046 0.3055172 0.2303501 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1419.9075397632 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.66327323 A.U. after 11 cycles Convg = 0.9001D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000650322 0.010687539 -0.000792009 2 6 -0.000039903 -0.000192666 0.000022201 3 7 0.000142742 0.000115311 -0.000007792 4 6 0.000002298 0.000014448 -0.000004071 5 6 -0.000175471 -0.000068934 0.000026454 6 6 -0.000829636 -0.014209838 0.000823063 7 6 0.006942013 -0.000840353 0.000513823 8 14 -0.000279993 0.000003332 0.000169651 9 6 0.000143365 0.000058151 0.000174114 10 6 0.000003463 -0.000172693 -0.000081319 11 6 -0.000021958 0.000003106 0.000020152 12 14 -0.004873835 0.004343647 -0.000721857 13 6 -0.000023855 -0.000024507 -0.000002621 14 6 -0.000033163 0.000043416 0.000132088 15 6 -0.000005061 0.000019167 -0.000032550 16 6 -0.000106355 -0.000040912 0.000001766 17 1 -0.000310056 -0.000204828 -0.000380931 18 1 -0.000012444 0.000033149 0.000011992 19 1 -0.000008997 -0.000032290 -0.000016591 20 1 -0.000112121 -0.000082527 0.000049513 21 1 0.000098404 -0.000027178 0.000019167 22 1 0.000012552 0.000045023 0.000023879 23 1 0.000025581 0.000253985 0.000237375 24 1 0.000001915 -0.000017427 -0.000000633 25 1 0.000074211 0.000009267 -0.000000305 26 1 0.000027087 0.000049053 -0.000055070 27 1 0.000045905 0.000077180 0.000001627 28 1 -0.000019009 0.000021161 0.000042548 29 1 0.000017424 0.000038993 0.000007863 30 1 -0.000008512 -0.000057188 -0.000004825 31 1 0.000056361 -0.000047935 0.000020525 32 1 0.000037604 0.000054302 -0.000011209 33 1 -0.000069596 -0.000003656 -0.000006914 34 1 -0.000028687 0.000080116 -0.000014354 35 1 0.000018557 0.000021321 -0.000074496 36 1 -0.000003321 0.000031583 -0.000076984 37 1 -0.000009148 0.000002372 -0.000004631 38 1 -0.000004229 -0.000022590 -0.000005990 39 1 -0.000021815 0.000029594 0.000001980 40 1 0.000004364 0.000017088 -0.000003539 41 1 -0.000026794 0.000009413 0.000013621 42 1 0.000020433 -0.000016192 -0.000014710 ------------------------------------------------------------------- Cartesian Forces: Max 0.014209838 RMS 0.001807653 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000079( 1) 3 N 2 -0.000198( 2) 1 -0.000292( 42) 4 C 3 -0.000283( 3) 2 -0.001000( 43) 1 -0.000858( 82) 0 5 C 4 -0.000088( 4) 3 -0.000736( 44) 2 -0.000327( 83) 0 6 C 1 0.000332( 5) 2 0.000891( 45) 3 -0.000463( 84) 0 7 C 6 -0.000408( 6) 1 -0.002692( 46) 2 -0.000194( 85) 0 8 Si 7 -0.000341( 7) 6 -0.002915( 47) 1 0.000816( 86) 0 9 C 8 -0.000186( 8) 7 -0.001519( 48) 6 0.001683( 87) 0 10 C 8 0.000171( 9) 7 -0.000477( 49) 6 -0.000225( 88) 0 11 C 8 0.000023( 10) 7 -0.000141( 50) 6 -0.000371( 89) 0 12 Si 7 0.000204( 11) 6 0.000823( 51) 1 -0.023959( 90) 0 13 C 12 -0.000004( 12) 7 0.000071( 52) 6 0.000100( 91) 0 14 C 12 -0.000107( 13) 7 0.000758( 53) 6 -0.000010( 92) 0 15 C 12 0.000007( 14) 7 0.000020( 54) 6 -0.000163( 93) 0 16 C 3 -0.000002( 15) 2 -0.000265( 55) 1 0.000024( 94) 0 17 H 1 0.000451( 16) 2 0.000387( 56) 3 -0.000366( 95) 0 18 H 2 0.000017( 17) 1 0.000008( 57) 6 -0.000057( 96) 0 19 H 4 -0.000016( 18) 3 0.000017( 58) 2 0.000059( 97) 0 20 H 5 -0.000120( 19) 4 0.000006( 59) 3 0.000153( 98) 0 21 H 7 0.000070( 20) 6 -0.000063( 60) 1 -0.000142( 99) 0 22 H 9 -0.000039( 21) 8 -0.000043( 61) 7 -0.000056( 100) 0 23 H 9 0.000234( 22) 8 -0.000500( 62) 7 -0.000159( 101) 0 24 H 9 0.000014( 23) 8 0.000016( 63) 7 -0.000012( 102) 0 25 H 10 -0.000063( 24) 8 0.000076( 64) 7 -0.000035( 103) 0 26 H 10 -0.000009( 25) 8 0.000105( 65) 7 -0.000112( 104) 0 27 H 10 0.000068( 26) 8 -0.000089( 66) 7 0.000074( 105) 0 28 H 11 -0.000011( 27) 8 0.000070( 67) 7 0.000071( 106) 0 29 H 11 0.000036( 28) 8 0.000019( 68) 7 -0.000044( 107) 0 30 H 11 -0.000018( 29) 8 -0.000078( 69) 7 -0.000076( 108) 0 31 H 13 -0.000005( 30) 12 -0.000079( 70) 7 0.000130( 109) 0 32 H 13 -0.000015( 31) 12 0.000051( 71) 7 0.000113( 110) 0 33 H 13 -0.000007( 32) 12 0.000042( 72) 7 0.000126( 111) 0 34 H 14 0.000032( 33) 12 -0.000143( 73) 7 0.000078( 112) 0 35 H 14 -0.000002( 34) 12 0.000010( 74) 7 0.000151( 113) 0 36 H 14 -0.000067( 35) 12 0.000015( 75) 7 -0.000093( 114) 0 37 H 15 -0.000002( 36) 12 0.000003( 76) 7 0.000020( 115) 0 38 H 15 -0.000005( 37) 12 -0.000044( 77) 7 -0.000016( 116) 0 39 H 15 0.000030( 38) 12 0.000039( 78) 7 -0.000018( 117) 0 40 H 16 -0.000012( 39) 3 0.000001( 79) 2 0.000026( 118) 0 41 H 16 0.000029( 40) 3 0.000010( 80) 2 -0.000024( 119) 0 42 H 16 -0.000011( 41) 3 -0.000024( 81) 2 -0.000048( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.023959295 RMS 0.002241031 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 7 out of a maximum of 130 on scan point 5 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 2 3 4 6 5 7 Trust test= 1.31D-01 RLast= 9.76D-02 DXMaxT set to 5.00D-02 Eigenvalues --- 0.00033 0.00168 0.00330 0.00357 0.00476 Eigenvalues --- 0.00519 0.01064 0.01289 0.03124 0.03620 Eigenvalues --- 0.04124 0.06605 0.07612 0.07731 0.07838 Eigenvalues --- 0.07890 0.07920 0.07985 0.08088 0.08163 Eigenvalues --- 0.08215 0.08453 0.08635 0.08756 0.09213 Eigenvalues --- 0.09734 0.10359 0.12102 0.12266 0.15679 Eigenvalues --- 0.16813 0.17364 0.17777 0.18323 0.18335 Eigenvalues --- 0.18608 0.19058 0.19521 0.19825 0.20050 Eigenvalues --- 0.20358 0.20514 0.20706 0.21762 0.22134 Eigenvalues --- 0.23031 0.23771 0.24256 0.25919 0.28222 Eigenvalues --- 0.29706 0.29975 0.30179 0.30282 0.31030 Eigenvalues --- 0.31099 0.31376 0.31671 0.31886 0.32324 Eigenvalues --- 0.32461 0.32600 0.32785 0.33365 0.33564 Eigenvalues --- 0.33726 0.33791 0.34126 0.34375 0.34884 Eigenvalues --- 0.35101 0.35146 0.35385 0.36398 0.37313 Eigenvalues --- 0.37640 0.38271 0.38302 0.38348 0.38397 Eigenvalues --- 0.38412 0.38472 0.38509 0.38516 0.38558 Eigenvalues --- 0.38601 0.38750 0.38842 0.39025 0.39174 Eigenvalues --- 0.39291 0.39403 0.39494 0.39712 0.40238 Eigenvalues --- 0.40666 0.40885 0.41155 0.41246 0.41317 Eigenvalues --- 0.41620 0.43677 0.44147 0.44564 0.46784 Eigenvalues --- 0.47320 0.48304 0.49117 0.51814 0.55752 Eigenvalues --- 0.56744 0.58163 0.61563 0.66229 0.71720 Eigenvalues --- 0.80162 2.04588 3.44147 24.158071000.00000 RFO step: Lambda=-1.34760986D-04. Quartic linear search produced a step of -0.04305. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.132 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.58302 0.00008 0.00001 -0.00004 -0.00003 2.58299 r2 2.53218 -0.00020 -0.00001 -0.00003 -0.00003 2.53215 r3 2.54733 -0.00028 0.00001 -0.00001 0.00000 2.54733 r4 2.57035 -0.00009 0.00000 0.00002 0.00002 2.57036 r5 2.64445 0.00033 -0.00002 0.00012 0.00010 2.64455 r6 2.87215 -0.00041 0.00000 -0.00008 -0.00009 2.87206 r7 3.65073 -0.00034 0.00001 0.00014 0.00015 3.65088 r8 3.57915 -0.00019 0.00002 -0.00007 -0.00006 3.57909 r9 3.55809 0.00017 0.00003 0.00009 0.00012 3.55821 r10 3.55953 0.00002 -0.00001 0.00004 0.00002 3.55955 r11 3.70697 0.00020 -0.00001 -0.00004 -0.00005 3.70692 r12 3.55094 0.00000 0.00000 -0.00004 -0.00004 3.55090 r13 3.57394 -0.00011 -0.00001 0.00004 0.00003 3.57397 r14 3.56061 0.00001 0.00000 -0.00001 -0.00001 3.56060 r15 2.82557 0.00000 0.00000 0.00001 0.00001 2.82557 r16 2.01025 0.00045 0.00000 0.00017 0.00017 2.01042 r17 2.01968 0.00002 0.00000 -0.00001 -0.00001 2.01967 r18 2.02099 -0.00002 0.00000 0.00001 0.00001 2.02100 r19 2.01523 -0.00012 0.00001 -0.00013 -0.00012 2.01512 r20 2.07688 0.00007 -0.00001 -0.00001 -0.00002 2.07686 r21 2.05694 -0.00004 0.00000 -0.00001 -0.00001 2.05693 r22 2.05024 0.00023 0.00000 0.00006 0.00005 2.05029 r23 2.05751 0.00001 0.00000 0.00000 0.00000 2.05751 r24 2.05665 -0.00006 -0.00001 -0.00004 -0.00004 2.05661 r25 2.05732 -0.00001 0.00000 -0.00002 -0.00002 2.05729 r26 2.04600 0.00007 0.00002 0.00004 0.00006 2.04606 r27 2.05650 -0.00001 0.00000 0.00001 0.00001 2.05651 r28 2.05522 0.00004 0.00000 0.00000 0.00000 2.05521 r29 2.05602 -0.00002 0.00000 -0.00003 -0.00003 2.05599 r30 2.05825 -0.00001 0.00000 -0.00001 -0.00001 2.05823 r31 2.05081 -0.00002 0.00000 0.00009 0.00009 2.05091 r32 2.05139 -0.00001 0.00000 -0.00004 -0.00004 2.05134 r33 2.05648 0.00003 0.00000 0.00003 0.00004 2.05652 r34 2.05657 0.00000 0.00000 -0.00001 -0.00001 2.05656 r35 2.05394 -0.00007 0.00000 -0.00004 -0.00004 2.05390 r36 2.05618 0.00000 0.00000 0.00001 0.00001 2.05619 r37 2.05308 0.00000 0.00001 0.00000 0.00001 2.05309 r38 2.05661 0.00003 -0.00001 -0.00006 -0.00007 2.05654 r39 2.03920 -0.00001 0.00000 0.00008 0.00008 2.03929 r40 2.03652 0.00003 0.00000 -0.00002 -0.00002 2.03650 r41 2.03975 -0.00001 0.00000 -0.00006 -0.00007 2.03968 a1 2.12188 -0.00029 0.00000 -0.00010 -0.00009 2.12179 a2 2.08299 -0.00100 0.00001 -0.00003 -0.00003 2.08296 a3 2.11807 -0.00074 -0.00001 0.00009 0.00008 2.11816 a4 2.11359 0.00089 -0.00001 0.00015 0.00014 2.11373 a5 2.16213 -0.00269 0.00007 -0.00125 -0.00117 2.16096 a6 2.06497 -0.00292 0.00005 -0.00152 -0.00147 2.06349 a7 1.92195 -0.00152 0.00000 -0.00045 -0.00045 1.92150 a8 1.89967 -0.00048 -0.00008 -0.00017 -0.00025 1.89942 a9 1.93632 -0.00014 0.00005 0.00048 0.00053 1.93685 a10 1.92029 0.00082 -0.00007 0.00121 0.00114 1.92143 a11 1.97412 0.00007 0.00000 -0.00039 -0.00039 1.97373 a12 1.91052 0.00076 0.00002 0.00024 0.00027 1.91079 a13 1.89272 0.00002 -0.00003 0.00060 0.00057 1.89329 a14 2.11431 -0.00027 0.00001 0.00018 0.00019 2.11449 a15 2.05663 0.00039 0.00000 0.00014 0.00014 2.05677 a16 2.12013 0.00001 -0.00001 0.00001 0.00001 2.12014 a17 2.03571 0.00002 0.00000 -0.00004 -0.00004 2.03568 a18 2.06381 0.00001 0.00002 -0.00006 -0.00004 2.06377 a19 1.81394 -0.00006 0.00000 0.00054 0.00054 1.81449 a20 1.89121 -0.00004 -0.00002 -0.00005 -0.00007 1.89114 a21 2.02094 -0.00050 0.00003 -0.00039 -0.00037 2.02058 a22 1.94047 0.00002 0.00001 0.00017 0.00018 1.94066 a23 1.89462 0.00008 0.00003 0.00030 0.00033 1.89495 a24 1.95790 0.00011 0.00007 0.00020 0.00027 1.95817 a25 1.98740 -0.00009 -0.00010 -0.00050 -0.00060 1.98681 a26 1.92072 0.00007 -0.00001 -0.00026 -0.00026 1.92046 a27 1.95008 0.00002 0.00002 0.00005 0.00007 1.95015 a28 1.97781 -0.00008 -0.00002 0.00023 0.00021 1.97801 a29 1.87984 -0.00008 0.00001 0.00000 0.00001 1.87986 a30 1.98362 0.00005 -0.00001 -0.00022 -0.00022 1.98339 a31 1.96809 0.00004 0.00000 0.00021 0.00021 1.96830 a32 1.89782 -0.00014 -0.00006 -0.00015 -0.00021 1.89761 a33 1.96159 0.00001 0.00005 -0.00009 -0.00004 1.96154 a34 1.99065 0.00001 -0.00001 0.00032 0.00030 1.99095 a35 1.91583 0.00000 0.00001 -0.00007 -0.00006 1.91577 a36 1.98064 -0.00004 -0.00007 -0.00030 -0.00036 1.98028 a37 1.94027 0.00004 0.00005 0.00041 0.00047 1.94074 a38 1.90233 0.00000 0.00001 0.00013 0.00014 1.90247 a39 1.89917 0.00001 0.00000 -0.00002 -0.00002 1.89916 a40 1.90330 -0.00002 -0.00001 -0.00013 -0.00014 1.90317 d1 -0.00477 -0.00086 0.00000 -0.00029 -0.00029 -0.00505 d2 0.00948 -0.00033 0.00002 0.00015 0.00017 0.00965 d3 -0.02198 -0.00046 0.00000 -0.00028 -0.00028 -0.02227 d4 3.06577 -0.00019 0.00004 -0.00036 -0.00032 3.06545 d6 5.40552 0.00168 -0.00003 0.00070 0.00066 5.40618 d7 3.40464 -0.00022 -0.00003 -0.00030 -0.00033 3.40431 d8 1.26473 -0.00037 -0.00001 0.00013 0.00012 1.26486 d10 3.50356 0.00010 0.00002 -0.00220 -0.00218 3.50138 d11 1.42210 -0.00001 -0.00004 -0.00133 -0.00137 1.42073 d12 5.59692 -0.00016 0.00008 -0.00163 -0.00156 5.59537 d13 3.13484 0.00002 0.00016 0.00229 0.00245 3.13729 d14 3.14496 -0.00037 0.00002 0.00016 0.00018 3.14514 d15 3.13019 -0.00006 -0.00003 -0.00019 -0.00022 3.12997 d16 3.16033 0.00006 0.00002 0.00011 0.00013 3.16046 d17 3.16941 0.00015 -0.00002 -0.00010 -0.00012 3.16929 d18 4.23096 -0.00014 0.00020 0.00070 0.00090 4.23187 d19 3.44398 -0.00006 0.00044 0.00320 0.00364 3.44762 d20 1.35584 -0.00016 0.00044 0.00336 0.00380 1.35964 d21 5.48760 -0.00001 0.00041 0.00329 0.00371 5.49131 d22 2.77832 -0.00003 -0.00141 -0.00008 -0.00149 2.77682 d23 0.72237 -0.00011 -0.00148 -0.00048 -0.00196 0.72041 d24 4.85932 0.00007 -0.00145 -0.00020 -0.00165 4.85767 d25 3.10127 0.00007 -0.00038 0.00159 0.00122 3.10249 d26 1.02659 -0.00004 -0.00038 0.00181 0.00142 1.02801 d27 5.19308 -0.00008 -0.00039 0.00144 0.00105 5.19414 d28 3.05934 0.00013 0.00057 0.01016 0.01074 3.07008 d29 0.99331 0.00011 0.00056 0.01026 0.01082 1.00413 d30 5.11816 0.00013 0.00058 0.01023 0.01081 5.12897 d31 2.76484 0.00008 0.00030 0.00553 0.00583 2.77067 d32 0.70478 0.00015 0.00030 0.00566 0.00596 0.71073 d33 4.83260 -0.00009 0.00025 0.00528 0.00553 4.83813 d34 3.21003 0.00002 0.00019 -0.00158 -0.00139 3.20865 d35 1.11756 -0.00002 0.00023 -0.00132 -0.00109 1.11647 d36 5.27646 -0.00002 0.00024 -0.00133 -0.00109 5.27536 d37 2.20458 0.00003 -0.00170 -0.02592 -0.02762 2.17696 d38 6.40371 -0.00002 -0.00175 -0.02657 -0.02831 6.37539 d39 4.31372 -0.00005 -0.00170 -0.02584 -0.02754 4.28618 d5 6.19898 0.00082 0.00017 0.00110 0.00127 6.20024 d9 2.35619 -0.02396 0.00000 0.00000 0.00000 2.35619 Item Value Threshold Converged? Maximum Force 0.002915 0.002500 NO RMS Force 0.000490 0.001667 YES Maximum Displacement 0.028314 0.010000 NO RMS Displacement 0.004880 0.006667 YES Predicted change in Energy=-1.668798D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.366859( 1) 3 3 N 2 1.339956( 2) 1 121.569( 42) 4 4 C 3 1.347990( 3) 2 119.345( 43) 1 -0.290( 82) 0 5 5 C 4 1.360178( 4) 3 121.361( 44) 2 0.553( 83) 0 6 6 C 1 1.399434( 5) 2 121.108( 45) 3 -1.276( 84) 0 7 7 C 6 1.519829( 6) 1 123.814( 46) 2 175.637( 85) 0 8 8 Si 7 1.931963( 7) 6 118.230( 47) 1 355.248( 86) 0 9 9 C 8 1.893975( 8) 7 110.094( 48) 6 309.751( 87) 0 10 10 C 8 1.882925( 9) 7 108.829( 49) 6 195.053( 88) 0 11 11 C 8 1.883635( 10) 7 110.973( 50) 6 72.471( 89) 0 12 12 Si 7 1.961619( 11) 6 110.090( 51) 1 135.000( 90) 0 13 13 C 12 1.879056( 12) 7 113.087( 52) 6 200.614( 91) 0 14 14 C 12 1.891262( 13) 7 109.480( 53) 6 81.402( 92) 0 15 15 C 12 1.884187( 14) 7 108.477( 54) 6 320.591( 93) 0 16 16 C 3 1.495229( 15) 2 121.152( 55) 1 179.753( 94) 0 17 17 H 1 1.063868( 16) 2 117.844( 56) 3 180.203( 95) 0 18 18 H 2 1.068764( 17) 1 121.475( 57) 6 179.334( 96) 0 19 19 H 4 1.069467( 18) 3 116.636( 58) 2 181.081( 97) 0 20 20 H 5 1.066353( 19) 4 118.245( 59) 3 181.587( 98) 0 21 21 H 7 1.099028( 20) 6 103.962( 60) 1 242.468( 99) 0 22 22 H 9 1.088480( 21) 8 108.354( 61) 7 197.534(100) 0 23 23 H 9 1.084967( 22) 8 115.770( 62) 7 77.902(101) 0 24 24 H 9 1.088789( 23) 8 111.191( 63) 7 314.629(102) 0 25 25 H 10 1.088312( 24) 8 108.573( 64) 7 159.100(103) 0 26 26 H 10 1.088673( 25) 8 112.195( 65) 7 41.276(104) 0 27 27 H 10 1.082727( 26) 8 113.836( 66) 7 278.324(105) 0 28 28 H 11 1.088257( 27) 8 110.034( 67) 7 177.759(106) 0 29 29 H 11 1.087571( 28) 8 111.735( 68) 7 58.901(107) 0 30 30 H 11 1.087981( 29) 8 113.332( 69) 7 297.602(108) 0 31 31 H 13 1.089170( 30) 12 107.708( 70) 7 175.903(109) 0 32 32 H 13 1.085294( 31) 12 113.640( 71) 7 57.533(110) 0 33 33 H 13 1.085524( 32) 12 112.775( 72) 7 293.869(111) 0 34 34 H 14 1.088263( 33) 12 108.725( 73) 7 158.747(112) 0 35 35 H 14 1.088284( 34) 12 112.388( 74) 7 40.722(113) 0 36 36 H 14 1.086876( 35) 12 114.073( 75) 7 277.205(114) 0 37 37 H 15 1.088090( 36) 12 109.766( 76) 7 183.842(115) 0 38 38 H 15 1.086448( 37) 12 113.462( 77) 7 63.969(116) 0 39 39 H 15 1.088276( 38) 12 111.196( 78) 7 302.256(117) 0 40 40 H 16 1.079144( 39) 3 109.003( 79) 2 124.730(118) 0 41 41 H 16 1.077669( 40) 3 108.814( 80) 2 365.283(119) 0 42 42 H 16 1.079351( 41) 3 109.044( 81) 2 245.580(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.366859 3 7 0 1.141651 0.000000 2.068367 4 6 0 2.319642 -0.005939 1.413097 5 6 0 2.373697 -0.000729 0.054003 6 6 0 1.197893 0.026676 -0.723019 7 6 0 1.273650 -0.067720 -2.238021 8 14 0 -0.363128 -0.374417 -3.217498 9 6 0 -1.299328 -1.844484 -2.476165 10 6 0 0.068759 -0.902456 -4.972506 11 6 0 -1.446533 1.166463 -3.219379 12 14 0 2.525723 1.271950 -2.934832 13 6 0 2.248752 1.664860 -4.751356 14 6 0 4.295719 0.625763 -2.772250 15 6 0 2.306893 2.863193 -1.949833 16 6 0 1.130755 0.005510 3.563547 17 1 0 -0.940687 0.003338 -0.496903 18 1 0 -0.911464 -0.009702 1.924887 19 1 0 3.203222 -0.023720 2.015368 20 1 0 3.331818 -0.031844 -0.413057 21 1 0 1.836486 -0.994341 -2.418165 22 1 0 -2.028294 -2.190282 -3.206795 23 1 0 -1.848310 -1.641870 -1.562535 24 1 0 -0.628951 -2.679814 -2.280507 25 1 0 -0.787526 -1.421407 -5.398990 26 1 0 0.904497 -1.599655 -4.998303 27 1 0 0.302681 -0.076855 -5.632779 28 1 0 -2.344899 0.989839 -3.807636 29 1 0 -0.935405 2.017631 -3.663305 30 1 0 -1.769822 1.467120 -2.224998 31 1 0 2.935803 2.464151 -5.025920 32 1 0 1.246467 2.017591 -4.972413 33 1 0 2.463345 0.822119 -5.401048 34 1 0 4.930201 1.164848 -3.473062 35 1 0 4.376152 -0.430182 -3.022996 36 1 0 4.733004 0.773563 -1.788261 37 1 0 2.943849 3.642453 -2.363331 38 1 0 2.565689 2.760878 -0.899631 39 1 0 1.281343 3.222942 -2.006153 40 1 0 1.707586 -0.833031 3.922249 41 1 0 0.112282 -0.084874 3.904007 42 1 0 1.552081 0.934862 3.915381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366859 0.000000 3 N 2.362522 1.339956 0.000000 4 C 2.716177 2.320110 1.347990 0.000000 5 C 2.374311 2.712568 2.361271 1.360178 0.000000 6 C 1.399434 2.408994 2.792081 2.412960 1.409621 7 C 2.575948 3.823863 4.308943 3.798497 2.543220 8 Si 3.259500 4.613933 5.508622 5.364274 4.281656 9 C 3.349890 4.456367 5.478437 5.621703 4.826209 10 C 5.054203 6.403647 7.179096 6.829798 5.602825 11 C 3.717189 4.948401 6.001633 6.084278 5.164449 12 Si 4.075583 5.147978 5.344672 4.536514 3.252070 13 C 5.513985 6.727644 7.106761 6.387259 5.087364 14 C 5.150743 5.998083 5.811308 4.671302 3.474819 15 C 4.161908 4.951775 5.069674 4.420563 3.495979 16 C 3.738650 2.470643 1.495229 2.457238 3.723149 17 H 1.063868 2.087705 3.304051 3.778615 3.359859 18 H 2.129801 1.068764 2.058146 3.271389 3.780552 19 H 3.784561 3.268296 2.062389 1.069467 2.129693 20 H 3.357475 3.777582 3.309881 2.088064 1.066353 21 H 3.195140 4.322939 4.647632 3.986094 2.717991 22 H 4.381192 5.461650 6.532475 6.709643 5.899532 23 H 2.924637 3.833188 4.981872 5.376102 4.809561 24 H 3.574590 4.569492 5.406398 5.430149 4.652239 25 H 5.638234 6.958254 7.842420 7.619880 6.461176 26 H 5.325415 6.625126 7.249343 6.756376 5.499174 27 H 5.641429 7.006600 7.747092 7.329224 6.052635 28 H 4.580002 5.766604 6.903856 7.071461 6.177267 29 H 4.285513 5.499851 6.421609 6.360819 5.370504 30 H 3.199270 4.264522 5.390929 5.668277 4.951483 31 H 6.320668 7.453764 7.721394 6.924012 5.674259 32 H 5.509015 6.768362 7.324906 6.783887 5.532552 33 H 5.992935 7.249035 7.629870 6.865778 5.517491 34 H 6.142142 7.006324 6.813033 5.662182 4.509376 35 H 5.336129 6.213420 6.047233 4.907967 3.696238 36 H 5.118360 5.740602 5.326331 4.084194 3.091892 37 H 5.245859 5.987322 6.012930 5.287893 4.409235 38 H 3.874861 4.397975 4.296434 3.614488 2.927926 39 H 4.006725 4.838016 5.196979 4.816120 3.978635 40 H 4.358191 3.184307 2.109763 2.711925 4.012450 41 H 3.906543 2.541049 2.106271 3.329159 4.465826 42 H 4.314294 3.126962 2.110422 2.781310 4.057170 6 7 8 9 10 6 C 0.000000 7 C 1.519829 0.000000 8 Si 2.969863 1.931963 0.000000 9 C 3.579227 3.135892 1.893975 0.000000 10 C 4.494037 3.102572 1.882925 2.998466 0.000000 11 C 3.811026 3.144148 1.883635 3.104809 3.106443 12 Si 2.864604 1.961619 3.337048 4.955155 3.862232 13 C 4.473863 3.204607 3.651478 5.484602 3.375261 14 C 3.762283 3.146302 4.785756 6.123262 5.004375 15 C 3.283410 3.121040 4.383846 5.953493 5.322209 16 C 4.287144 5.803790 6.954035 6.768005 8.649649 17 H 2.150627 2.817770 2.806761 2.731400 4.676587 18 H 3.385575 4.701903 5.184381 4.783944 7.023665 19 H 3.394503 4.670814 6.342296 6.615285 7.708918 20 H 2.157113 2.750970 4.651330 5.384198 5.673984 21 H 2.079374 1.099028 2.421062 3.249529 3.107725 22 H 4.635982 4.043096 2.463789 1.088480 3.028838 23 H 3.573259 3.561020 2.559512 1.084967 3.981179 24 H 3.617763 3.231831 2.502692 1.088789 3.300403 25 H 5.282379 4.009069 2.456666 2.997306 1.088312 26 H 4.583567 3.178405 2.505863 3.358269 1.088673 27 H 4.991779 3.530898 2.522980 3.956660 1.082727 28 H 4.795197 4.083628 2.477272 3.301428 3.280770 29 H 4.142480 3.355599 2.499628 4.056807 3.353992 30 H 3.624659 3.408610 2.520933 3.354277 4.067440 31 H 5.241810 4.116491 4.712834 6.557585 4.422312 32 H 4.692915 3.438919 3.375238 5.256230 3.148599 33 H 4.911013 3.494557 3.766768 5.461083 2.981921 34 H 4.773708 4.051532 5.518513 6.989772 5.491420 35 H 3.949676 3.220727 4.743598 5.874551 4.751554 36 H 3.766908 3.588478 5.415823 6.611839 5.890979 37 H 4.337376 4.070706 5.272660 6.937129 5.977469 38 H 3.062339 3.385501 4.876531 6.215559 6.020215 39 H 3.445216 3.298830 4.136742 5.706100 5.223841 40 H 4.751568 6.222775 7.448098 7.141727 9.044735 41 H 4.753984 6.250886 7.143226 6.767234 8.914191 42 H 4.739727 6.240758 7.500680 7.530415 9.196223 11 12 13 14 15 11 C 0.000000 12 Si 3.983832 0.000000 13 C 4.031189 1.879056 0.000000 14 C 5.784958 1.891262 3.030949 0.000000 15 C 4.310319 1.884187 3.047608 3.104495 0.000000 16 C 7.348354 6.765998 8.552249 7.109433 6.320365 17 H 3.003434 4.423672 5.570776 5.743218 4.564707 18 H 5.304068 6.088822 7.573859 7.041425 5.798690 19 H 7.102066 5.161612 7.039237 4.953450 4.986029 20 H 5.669570 2.951105 4.782539 2.631985 3.434151 21 H 4.011138 2.424473 3.561613 2.966132 3.914228 22 H 3.406808 5.727136 5.961620 6.936287 6.775796 23 H 3.285314 5.431916 6.155401 6.659929 6.140952 24 H 4.042742 5.098682 5.767362 5.951556 6.281198 25 H 3.447037 4.929896 4.377609 6.077009 6.311094 26 H 4.042687 3.890040 3.539077 4.626898 5.583628 27 H 3.229564 3.747013 2.756387 4.961919 5.121019 28 H 1.088257 4.956242 4.737921 6.730704 5.347902 29 H 1.087571 3.614709 3.383365 5.485975 3.763436 30 H 1.087981 4.358172 4.750845 6.148020 4.317910 31 H 4.914515 2.441753 1.089170 3.210618 3.164975 32 H 3.324124 2.518773 1.085294 4.009469 3.312935 33 H 4.490590 2.507681 1.085524 3.210409 4.012648 34 H 6.381779 2.466308 3.012344 1.088263 3.476542 35 H 6.040820 2.515773 3.449965 1.088284 4.034827 36 H 6.355246 2.536751 3.968104 1.086876 3.206037 37 H 5.112612 2.474010 3.177530 3.330944 1.088090 38 H 4.901155 2.522012 4.017150 3.325421 1.086448 39 H 3.625235 2.493451 3.301461 4.052000 1.088276 40 H 8.059113 7.219408 9.042331 7.324127 6.964380 41 H 7.398538 7.378034 9.085228 7.910661 6.911936 42 H 7.742747 6.927267 8.725284 7.235158 6.220043 16 17 18 19 20 16 C 0.000000 17 H 4.558303 0.000000 18 H 2.618415 2.422002 0.000000 19 H 2.587051 4.846052 4.115705 0.000000 20 H 4.545267 4.273472 4.844782 2.431840 0.000000 21 H 6.105623 3.521264 5.232862 4.739861 2.680089 22 H 7.787081 3.652174 5.686510 7.702839 6.418304 23 H 6.153487 2.160106 3.962797 6.398263 5.545016 24 H 6.667870 3.236932 4.989454 6.339947 5.117304 25 H 9.275934 5.107231 7.459721 8.535356 6.615089 26 H 8.713956 5.122196 7.331864 7.547138 5.419816 27 H 9.233899 5.284847 7.654866 8.179860 6.035163 28 H 8.208740 3.729068 5.992965 8.106560 6.692692 29 H 7.781069 3.752799 5.944623 7.317285 5.742269 30 H 6.637538 2.411729 4.487687 6.703319 5.617540 31 H 9.114936 6.449400 8.320765 7.472667 5.259784 32 H 8.770660 5.373178 7.505953 7.538231 5.416328 33 H 9.099814 6.025651 8.108674 7.501072 5.134545 34 H 8.080452 6.683857 8.040054 5.875202 3.653838 35 H 7.355608 5.902360 7.253774 5.189035 2.839206 36 H 6.496765 5.869550 6.801544 4.176540 2.122072 37 H 7.186275 5.640596 6.825722 5.716739 4.177865 38 H 5.437926 4.478938 5.267315 4.081378 2.936495 39 H 6.433980 4.192982 5.541793 5.514260 4.163657 40 H 1.079144 5.219364 3.395106 2.555017 4.698394 41 H 1.077669 4.525984 2.229489 3.622790 5.385653 42 H 1.079351 5.152658 3.305045 2.693548 4.778845 21 22 23 24 25 21 H 0.000000 22 H 4.121739 0.000000 23 H 3.837853 1.742625 0.000000 24 H 2.989674 1.748088 1.754892 0.000000 25 H 3.994138 2.633703 3.986509 3.366552 0.000000 26 H 2.809292 3.487062 4.402753 3.302215 1.747931 27 H 3.678053 3.973086 4.862398 4.345234 1.746720 28 H 4.832347 3.251833 3.494706 4.329313 3.282061 29 H 4.278519 4.371424 4.317242 4.906326 3.855056 30 H 4.370533 3.795698 3.179754 4.301364 4.402580 31 H 4.468786 7.043807 7.193204 6.834116 5.394434 32 H 3.992999 5.616731 5.881885 5.729675 4.018184 33 H 3.548248 5.836448 6.276607 5.618150 3.949883 34 H 3.917394 7.729712 7.581292 6.863511 6.564321 35 H 2.670955 6.644446 6.507308 5.537436 5.769874 36 H 3.451388 7.517431 7.014197 6.396771 6.952087 37 H 4.767506 7.710670 7.178449 7.262425 6.984344 38 H 4.115744 7.137344 6.269531 6.458613 6.998557 39 H 4.273571 6.457417 5.801544 6.210235 6.112408 40 H 6.343776 8.162242 6.586461 6.880712 9.667330 41 H 6.615880 7.718699 6.012589 6.747692 9.441489 42 H 6.626954 8.562185 6.943325 7.497454 9.888543 26 27 28 29 30 26 H 0.000000 27 H 1.756036 0.000000 28 H 4.322238 3.388018 0.000000 29 H 4.272262 3.130264 1.750390 0.000000 30 H 4.924258 4.276926 1.750215 1.751582 0.000000 31 H 4.543291 3.709221 5.616371 4.128238 5.566160 32 H 3.633468 2.390297 3.912913 2.544470 4.116953 33 H 2.908127 2.351664 5.068166 4.000063 5.331325 34 H 5.116164 5.255487 7.284892 5.930325 6.821975 35 H 4.161959 4.850667 6.914091 5.883402 6.481478 36 H 5.531185 5.927165 7.363516 6.098717 6.554275 37 H 6.211420 5.612335 6.090421 4.402111 5.193256 38 H 6.210711 5.964614 5.975529 4.521943 4.714559 39 H 5.687919 4.999885 4.624037 3.018757 3.527097 40 H 8.989378 9.687317 8.916087 8.523632 7.427766 41 H 9.064948 9.538689 8.164690 7.923533 6.596643 42 H 9.289613 9.682558 8.650692 8.049624 7.001614 31 32 33 34 35 31 H 0.000000 32 H 1.748181 0.000000 33 H 1.749345 1.758885 0.000000 34 H 2.842038 4.067570 3.149599 0.000000 35 H 3.803088 4.425693 3.298821 1.747469 0.000000 36 H 4.070683 4.882866 4.266842 1.740845 1.760941 37 H 2.911673 3.511210 4.172876 3.363871 4.367266 38 H 4.153468 4.345156 4.902247 3.841975 4.239023 39 H 3.525903 3.201997 4.322776 4.438664 4.894602 40 H 9.615074 9.351668 9.499188 8.310679 7.451172 41 H 9.706358 9.192256 9.640237 8.899173 8.141449 42 H 9.176071 8.958716 9.361569 8.127341 7.614447 36 37 38 39 40 36 H 0.000000 37 H 3.429623 0.000000 38 H 3.071863 1.750028 0.000000 39 H 4.238031 1.751426 1.757112 0.000000 40 H 6.659146 7.814526 6.074788 7.195731 0.000000 41 H 7.381728 7.822420 6.098561 6.873015 1.762120 42 H 6.532674 6.977843 5.248435 6.353989 1.774733 41 42 41 H 0.000000 42 H 1.764373 0.000000 Interatomic angles: C1-C2-N3=121.5694 C2-N3-C4=119.3448 N3-C4-C5=121.3614 C2-C1-C6=121.1079 C1-C6-C7=123.8136 C6-C7-Si8=118.2295 C7-Si8-C9=110.0936 C7-Si8-C10=108.8285 C9-Si8-C10=105.1019 C7-Si8-C11=110.9732 C9-Si8-C11=110.5501 C10-Si8-C11=111.1249 C6-C7-Si12=110.0898 Si8-C7-Si12=117.975 C7-Si12-C13=113.0865 C7-Si12-C14=109.4803 C13-Si12-C14=107.0074 C7-Si12-C15=108.4774 C13-Si12-C15=108.1596 C14-Si12-C15=110.6282 C2-N3-C16=121.1516 C4-N3-C16=119.5036 C2-C1-H17=117.8444 C6-C1-H17=121.0308 C1-C2-H18=121.4749 N3-C2-H18=116.9531 N3-C4-H19=116.6356 C5-C4-H19=122.0008 C4-C5-H20=118.2451 C6-C7-H21=103.9624 Si8-C7-H21=102.5286 Si12-C7-H21=100.9937 Si8-C9-H22=108.3542 Si8-C9-H23=115.7705 H22-C9-H23=106.6007 Si8-C9-H24=111.1914 H22-C9-H24=106.8122 H23-C9-H24=107.6675 Si8-C10-H25=108.5728 Si8-C10-H26=112.195 H25-C10-H26=106.8185 Si8-C10-H27=113.8355 H25-C10-H27=107.1343 H26-C10-H27=107.9401 Si8-C11-H28=110.0341 Si8-C11-H29=111.7351 H28-C11-H29=107.1183 Si8-C11-H30=113.3318 H28-C11-H30=107.0736 H29-C11-H30=107.2438 Si12-C13-H31=107.7079 Si12-C13-H32=113.6401 H31-C13-H32=107.0196 Si12-C13-H33=112.7752 H31-C13-H33=107.1065 H32-C13-H33=108.2389 Si12-C14-H34=108.7253 Si12-C14-H35=112.3882 H34-C14-H35=106.8088 Si12-C14-H36=114.073 H34-C14-H36=106.3247 H35-C14-H36=108.1076 Si12-C15-H37=109.7657 Si12-C15-H38=113.4616 H37-C15-H38=107.1783 Si12-C15-H39=111.1963 H37-C15-H39=107.1718 H38-C15-H39=107.7961 N3-C16-H40=109.0035 N3-C16-H41=108.8136 H40-C16-H41=109.5715 N3-C16-H42=109.0435 H40-C16-H42=110.6129 H41-C16-H42=109.7638 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.557119 -1.143663 0.343692 2 6 0 2.919000 -1.157090 0.459462 3 7 0 3.671231 -0.143140 0.010533 4 6 0 3.073743 0.913972 -0.574785 5 6 0 1.721750 0.977990 -0.709322 6 6 0 0.890730 -0.053490 -0.227154 7 6 0 -0.608483 -0.013120 -0.473345 8 14 0 -1.638889 -1.604349 -0.100879 9 6 0 -0.839040 -3.106766 -0.931617 10 6 0 -3.329670 -1.437277 -0.912514 11 6 0 -1.801281 -1.883388 1.754882 12 14 0 -1.339926 1.712942 0.104281 13 6 0 -3.190798 1.658990 0.423986 14 6 0 -1.049224 3.004802 -1.246075 15 6 0 -0.482278 2.219836 1.703550 16 6 0 5.160063 -0.165104 0.146934 17 1 0 1.017888 -1.978430 0.723442 18 1 0 3.433153 -1.981926 0.903925 19 1 0 3.716323 1.690177 -0.933057 20 1 0 1.303323 1.825382 -1.203240 21 1 0 -0.695581 0.077168 -1.565190 22 1 0 -1.576352 -3.906195 -0.977150 23 1 0 0.031185 -3.515938 -0.429183 24 1 0 -0.553201 -2.883147 -1.958142 25 1 0 -3.757528 -2.431043 -1.029940 26 1 0 -3.266620 -1.001792 -1.908299 27 1 0 -4.035538 -0.852082 -0.336671 28 1 0 -2.416715 -2.759967 1.947635 29 1 0 -2.280477 -1.041002 2.248407 30 1 0 -0.847064 -2.047659 2.251054 31 1 0 -3.489338 2.633798 0.807280 32 1 0 -3.482995 0.922823 1.165970 33 1 0 -3.767971 1.480044 -0.477797 34 1 0 -1.756344 3.820322 -1.107419 35 1 0 -1.219950 2.606544 -2.244377 36 1 0 -0.058959 3.452304 -1.225699 37 1 0 -0.920154 3.142248 2.079528 38 1 0 0.583478 2.395134 1.586063 39 1 0 -0.611924 1.464388 2.476101 40 1 0 5.604217 -0.028170 -0.826990 41 1 0 5.458204 -1.119602 0.548701 42 1 0 5.463959 0.624161 0.817537 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5542210 0.3055460 0.2303449 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1419.9270418345 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.66328707 A.U. after 9 cycles Convg = 0.5064D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000686368 0.010824607 -0.000788279 2 6 -0.000048819 -0.000201627 0.000004928 3 7 0.000131475 0.000082832 -0.000012401 4 6 0.000002442 0.000012277 0.000026997 5 6 -0.000145393 0.000071789 -0.000055158 6 6 -0.000966664 -0.014392837 0.000878147 7 6 0.006893425 -0.000698217 0.000474700 8 14 -0.000191537 -0.000001000 0.000059019 9 6 0.000122799 0.000003392 0.000095002 10 6 -0.000044977 -0.000193579 -0.000068564 11 6 -0.000008009 0.000003138 0.000029005 12 14 -0.004809913 0.004313665 -0.000679224 13 6 -0.000008792 -0.000037074 -0.000010731 14 6 -0.000049353 0.000066053 0.000148063 15 6 0.000003231 -0.000019740 -0.000021763 16 6 -0.000074663 -0.000023905 0.000002954 17 1 -0.000203944 -0.000174343 -0.000244774 18 1 -0.000006055 0.000038707 0.000011545 19 1 -0.000007065 -0.000041363 -0.000011233 20 1 -0.000055189 -0.000076586 0.000002335 21 1 0.000089567 -0.000023548 0.000040812 22 1 0.000001280 0.000032897 0.000035934 23 1 0.000017007 0.000202212 0.000171533 24 1 -0.000010737 -0.000019306 0.000011941 25 1 0.000061453 -0.000000984 0.000000803 26 1 0.000022968 0.000045325 -0.000049147 27 1 0.000012136 0.000050334 0.000015345 28 1 -0.000016832 0.000016758 0.000032280 29 1 0.000024187 0.000041504 0.000014174 30 1 0.000000572 -0.000040619 -0.000002331 31 1 0.000035147 -0.000022371 0.000036263 32 1 0.000026809 0.000026300 -0.000005545 33 1 -0.000021007 0.000038275 -0.000002457 34 1 -0.000043652 0.000069809 -0.000028969 35 1 0.000014096 0.000018292 -0.000057233 36 1 -0.000015221 0.000004698 -0.000054533 37 1 -0.000011123 0.000003713 -0.000003940 38 1 0.000006192 -0.000025669 0.000019600 39 1 -0.000038098 0.000017386 -0.000010040 40 1 0.000004500 0.000013385 -0.000002727 41 1 -0.000019082 0.000006338 0.000008879 42 1 0.000013208 -0.000010917 -0.000011210 ------------------------------------------------------------------- Cartesian Forces: Max 0.014392837 RMS 0.001821554 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000035( 1) 3 N 2 -0.000155( 2) 1 -0.000639( 42) 4 C 3 -0.000161( 3) 2 -0.000913( 43) 1 -0.000214( 82) 0 5 C 4 0.000045( 4) 3 -0.000564( 44) 2 -0.000005( 83) 0 6 C 1 0.000185( 5) 2 0.000121( 45) 3 0.000072( 84) 0 7 C 6 -0.000327( 6) 1 -0.001584( 46) 2 -0.000018( 85) 0 8 Si 7 -0.000189( 7) 6 -0.002346( 47) 1 0.000487( 86) 0 9 C 8 -0.000112( 8) 7 -0.001107( 48) 6 0.001243( 87) 0 10 C 8 0.000134( 9) 7 -0.000118( 49) 6 0.000006( 88) 0 11 C 8 0.000017( 10) 7 -0.000258( 50) 6 -0.000304( 89) 0 12 Si 7 0.000144( 11) 6 0.000019( 51) 1 -0.023685( 90) 0 13 C 12 -0.000021( 12) 7 0.000251( 52) 6 0.000043( 91) 0 14 C 12 -0.000142( 13) 7 0.000561( 53) 6 -0.000101( 92) 0 15 C 12 -0.000024( 14) 7 -0.000135( 54) 6 -0.000078( 93) 0 16 C 3 -0.000002( 15) 2 -0.000186( 55) 1 0.000004( 94) 0 17 H 1 0.000294( 16) 2 0.000244( 56) 3 -0.000311( 95) 0 18 H 2 0.000011( 17) 1 0.000014( 57) 6 -0.000067( 96) 0 19 H 4 -0.000011( 18) 3 0.000010( 58) 2 0.000075( 97) 0 20 H 5 -0.000048( 19) 4 0.000041( 59) 3 0.000139( 98) 0 21 H 7 0.000059( 20) 6 -0.000105( 60) 1 -0.000131( 99) 0 22 H 9 -0.000035( 21) 8 -0.000002( 61) 7 -0.000065( 100) 0 23 H 9 0.000174( 22) 8 -0.000395( 62) 7 -0.000105( 101) 0 24 H 9 0.000010( 23) 8 0.000047( 63) 7 0.000004( 102) 0 25 H 10 -0.000048( 24) 8 0.000063( 64) 7 -0.000044( 103) 0 26 H 10 -0.000010( 25) 8 0.000094( 65) 7 -0.000101( 104) 0 27 H 10 0.000032( 26) 8 -0.000086( 66) 7 0.000023( 105) 0 28 H 11 -0.000006( 27) 8 0.000056( 67) 7 0.000056( 106) 0 29 H 11 0.000038( 28) 8 0.000013( 68) 7 -0.000061( 107) 0 30 H 11 -0.000014( 29) 8 -0.000063( 69) 7 -0.000043( 108) 0 31 H 13 -0.000003( 30) 12 -0.000095( 70) 7 0.000059( 109) 0 32 H 13 -0.000015( 31) 12 0.000029( 71) 7 0.000060( 110) 0 33 H 13 -0.000032( 32) 12 0.000058( 72) 7 0.000015( 111) 0 34 H 14 0.000028( 33) 12 -0.000165( 73) 7 0.000038( 112) 0 35 H 14 -0.000004( 34) 12 0.000007( 74) 7 0.000117( 113) 0 36 H 14 -0.000055( 35) 12 0.000004( 75) 7 -0.000027( 114) 0 37 H 15 -0.000002( 36) 12 0.000007( 76) 7 0.000023( 115) 0 38 H 15 0.000023( 37) 12 -0.000048( 77) 7 -0.000009( 116) 0 39 H 15 0.000042( 38) 12 -0.000003( 78) 7 -0.000017( 117) 0 40 H 16 -0.000009( 39) 3 0.000000( 79) 2 0.000022( 118) 0 41 H 16 0.000020( 40) 3 0.000005( 80) 2 -0.000015( 119) 0 42 H 16 -0.000008( 41) 3 -0.000019( 81) 2 -0.000032( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.023685075 RMS 0.002189377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 8 out of a maximum of 130 on scan point 5 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 2 3 4 6 5 7 8 Trust test= 8.30D-01 RLast= 5.35D-02 DXMaxT set to 7.07D-02 Eigenvalues --- 0.00146 0.00232 0.00316 0.00347 0.00462 Eigenvalues --- 0.00508 0.00727 0.01175 0.03135 0.03620 Eigenvalues --- 0.04125 0.06507 0.07611 0.07731 0.07835 Eigenvalues --- 0.07877 0.07905 0.07981 0.08085 0.08161 Eigenvalues --- 0.08201 0.08438 0.08631 0.08749 0.09221 Eigenvalues --- 0.09704 0.10358 0.12100 0.12274 0.15677 Eigenvalues --- 0.16819 0.17368 0.17777 0.18323 0.18330 Eigenvalues --- 0.18609 0.19059 0.19521 0.19830 0.20050 Eigenvalues --- 0.20358 0.20517 0.20702 0.21762 0.22149 Eigenvalues --- 0.23032 0.23849 0.24258 0.25958 0.28224 Eigenvalues --- 0.29711 0.29984 0.30182 0.30286 0.31041 Eigenvalues --- 0.31102 0.31378 0.31673 0.31888 0.32326 Eigenvalues --- 0.32463 0.32601 0.32790 0.33381 0.33582 Eigenvalues --- 0.33729 0.33830 0.34126 0.34375 0.34897 Eigenvalues --- 0.35103 0.35146 0.35429 0.36398 0.37318 Eigenvalues --- 0.37640 0.38272 0.38303 0.38348 0.38397 Eigenvalues --- 0.38412 0.38472 0.38509 0.38517 0.38558 Eigenvalues --- 0.38602 0.38750 0.38843 0.39025 0.39175 Eigenvalues --- 0.39291 0.39411 0.39495 0.39714 0.40248 Eigenvalues --- 0.40674 0.40891 0.41156 0.41246 0.41318 Eigenvalues --- 0.41620 0.43684 0.44269 0.44564 0.46865 Eigenvalues --- 0.47327 0.48314 0.49123 0.51817 0.55962 Eigenvalues --- 0.57040 0.58233 0.61592 0.66933 0.71794 Eigenvalues --- 0.80249 2.04715 3.44274 24.158121000.00000 RFO step: Lambda=-2.85001586D-05. Quartic linear search produced a step of 1.30382. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.58299 -0.00004 -0.00004 -0.00010 -0.00015 2.58284 r2 2.53215 -0.00015 -0.00004 0.00042 0.00038 2.53253 r3 2.54733 -0.00016 0.00000 -0.00012 -0.00012 2.54721 r4 2.57036 0.00004 0.00002 0.00021 0.00023 2.57060 r5 2.64455 0.00018 0.00013 0.00002 0.00015 2.64470 r6 2.87206 -0.00033 -0.00011 -0.00036 -0.00047 2.87159 r7 3.65088 -0.00019 0.00019 0.00053 0.00072 3.65160 r8 3.57909 -0.00011 -0.00008 0.00039 0.00032 3.57941 r9 3.55821 0.00013 0.00016 0.00043 0.00059 3.55880 r10 3.55955 0.00002 0.00003 -0.00012 -0.00009 3.55947 r11 3.70692 0.00014 -0.00007 -0.00095 -0.00102 3.70590 r12 3.55090 -0.00002 -0.00005 -0.00019 -0.00024 3.55066 r13 3.57397 -0.00014 0.00004 -0.00131 -0.00127 3.57270 r14 3.56060 -0.00002 -0.00001 -0.00010 -0.00012 3.56048 r15 2.82557 0.00000 0.00001 0.00005 0.00006 2.82563 r16 2.01042 0.00029 0.00022 0.00014 0.00036 2.01078 r17 2.01967 0.00001 -0.00001 -0.00001 -0.00002 2.01965 r18 2.02100 -0.00001 0.00002 -0.00001 0.00001 2.02101 r19 2.01512 -0.00005 -0.00015 0.00027 0.00012 2.01524 r20 2.07686 0.00006 -0.00002 0.00050 0.00048 2.07734 r21 2.05693 -0.00004 -0.00002 -0.00013 -0.00015 2.05678 r22 2.05029 0.00017 0.00007 0.00019 0.00026 2.05055 r23 2.05751 0.00001 0.00000 -0.00008 -0.00007 2.05744 r24 2.05661 -0.00005 -0.00006 -0.00027 -0.00033 2.05628 r25 2.05729 -0.00001 -0.00003 -0.00013 -0.00016 2.05713 r26 2.04606 0.00003 0.00008 0.00053 0.00060 2.04666 r27 2.05651 -0.00001 0.00001 -0.00007 -0.00005 2.05645 r28 2.05521 0.00004 -0.00001 0.00006 0.00006 2.05527 r29 2.05599 -0.00001 -0.00004 0.00010 0.00006 2.05605 r30 2.05823 0.00000 -0.00002 0.00004 0.00002 2.05825 r31 2.05091 -0.00002 0.00012 -0.00006 0.00006 2.05097 r32 2.05134 -0.00003 -0.00006 -0.00005 -0.00011 2.05123 r33 2.05652 0.00003 0.00005 0.00022 0.00027 2.05679 r34 2.05656 0.00000 -0.00002 -0.00007 -0.00008 2.05647 r35 2.05390 -0.00005 -0.00006 -0.00022 -0.00027 2.05362 r36 2.05619 0.00000 0.00001 -0.00004 -0.00004 2.05616 r37 2.05309 0.00002 0.00001 0.00027 0.00029 2.05338 r38 2.05654 0.00004 -0.00009 0.00011 0.00002 2.05656 r39 2.03929 -0.00001 0.00011 -0.00002 0.00009 2.03938 r40 2.03650 0.00002 -0.00002 0.00001 -0.00001 2.03649 r41 2.03968 -0.00001 -0.00009 0.00000 -0.00009 2.03959 a1 2.12179 -0.00064 -0.00012 -0.00010 -0.00022 2.12157 a2 2.08296 -0.00091 -0.00004 0.00032 0.00029 2.08325 a3 2.11816 -0.00056 0.00011 -0.00023 -0.00012 2.11804 a4 2.11373 0.00012 0.00018 -0.00057 -0.00039 2.11334 a5 2.16096 -0.00158 -0.00153 0.00012 -0.00141 2.15955 a6 2.06349 -0.00235 -0.00192 -0.00196 -0.00387 2.05962 a7 1.92150 -0.00111 -0.00059 -0.00126 -0.00185 1.91964 a8 1.89942 -0.00012 -0.00033 -0.00018 -0.00051 1.89891 a9 1.93685 -0.00026 0.00069 -0.00169 -0.00100 1.93585 a10 1.92143 0.00002 0.00148 0.00022 0.00170 1.92313 a11 1.97373 0.00025 -0.00051 -0.00060 -0.00111 1.97262 a12 1.91079 0.00056 0.00035 0.00282 0.00317 1.91396 a13 1.89329 -0.00014 0.00074 -0.00259 -0.00184 1.89144 a14 2.11449 -0.00019 0.00025 -0.00036 -0.00012 2.11438 a15 2.05677 0.00024 0.00018 0.00051 0.00069 2.05746 a16 2.12014 0.00001 0.00001 0.00030 0.00031 2.12044 a17 2.03568 0.00001 -0.00005 0.00006 0.00001 2.03569 a18 2.06377 0.00004 -0.00005 0.00055 0.00050 2.06426 a19 1.81449 -0.00010 0.00071 -0.00193 -0.00122 1.81326 a20 1.89114 0.00000 -0.00010 0.00044 0.00034 1.89148 a21 2.02058 -0.00040 -0.00048 -0.00278 -0.00325 2.01732 a22 1.94066 0.00005 0.00024 0.00222 0.00246 1.94312 a23 1.89495 0.00006 0.00043 0.00160 0.00204 1.89699 a24 1.95817 0.00009 0.00035 0.00135 0.00171 1.95988 a25 1.98681 -0.00009 -0.00078 -0.00293 -0.00371 1.98309 a26 1.92046 0.00006 -0.00035 0.00174 0.00139 1.92185 a27 1.95015 0.00001 0.00009 0.00035 0.00044 1.95058 a28 1.97801 -0.00006 0.00027 -0.00215 -0.00188 1.97613 a29 1.87986 -0.00009 0.00002 -0.00035 -0.00033 1.87953 a30 1.98339 0.00003 -0.00029 -0.00009 -0.00038 1.98302 a31 1.96830 0.00006 0.00027 0.00056 0.00083 1.96913 a32 1.89761 -0.00017 -0.00027 -0.00318 -0.00345 1.89416 a33 1.96154 0.00001 -0.00005 0.00183 0.00178 1.96332 a34 1.99095 0.00000 0.00039 0.00044 0.00083 1.99178 a35 1.91577 0.00001 -0.00008 0.00109 0.00101 1.91679 a36 1.98028 -0.00005 -0.00047 -0.00104 -0.00151 1.97877 a37 1.94074 0.00000 0.00061 -0.00023 0.00038 1.94112 a38 1.90247 0.00000 0.00018 0.00003 0.00021 1.90268 a39 1.89916 0.00001 -0.00002 0.00002 -0.00001 1.89915 a40 1.90317 -0.00002 -0.00018 -0.00005 -0.00022 1.90294 d1 -0.00505 -0.00021 -0.00038 -0.00046 -0.00083 -0.00589 d2 0.00965 0.00000 0.00022 0.00041 0.00064 0.01029 d3 -0.02227 0.00007 -0.00037 0.00206 0.00170 -0.02057 d4 3.06545 -0.00002 -0.00042 -0.00074 -0.00116 3.06429 d6 5.40618 0.00124 0.00086 0.01274 0.01360 5.41978 d7 3.40431 0.00001 -0.00043 0.00996 0.00953 3.41385 d8 1.26486 -0.00030 0.00016 0.00862 0.00878 1.27363 d10 3.50138 0.00004 -0.00284 -0.00387 -0.00671 3.49466 d11 1.42073 -0.00010 -0.00179 -0.00696 -0.00875 1.41198 d12 5.59537 -0.00008 -0.00203 -0.00479 -0.00682 5.58855 d13 3.13729 0.00000 0.00319 -0.00089 0.00230 3.13959 d14 3.14514 -0.00031 0.00024 -0.00140 -0.00116 3.14398 d15 3.12997 -0.00007 -0.00029 0.00016 -0.00013 3.12984 d16 3.16046 0.00008 0.00017 0.00142 0.00158 3.16204 d17 3.16929 0.00014 -0.00016 0.00140 0.00124 3.17053 d18 4.23187 -0.00013 0.00118 -0.00072 0.00046 4.23233 d19 3.44762 -0.00007 0.00474 0.00440 0.00915 3.45676 d20 1.35964 -0.00011 0.00495 0.00622 0.01117 1.37081 d21 5.49131 0.00000 0.00483 0.00642 0.01126 5.50256 d22 2.77682 -0.00004 -0.00195 -0.01543 -0.01738 2.75944 d23 0.72041 -0.00010 -0.00255 -0.01781 -0.02036 0.70005 d24 4.85767 0.00002 -0.00215 -0.01589 -0.01805 4.83963 d25 3.10249 0.00006 0.00159 -0.00194 -0.00036 3.10213 d26 1.02801 -0.00006 0.00186 -0.00398 -0.00212 1.02589 d27 5.19414 -0.00004 0.00137 -0.00218 -0.00081 5.19333 d28 3.07008 0.00006 0.01400 -0.01291 0.00109 3.07117 d29 1.00413 0.00006 0.01411 -0.01261 0.00150 1.00563 d30 5.12897 0.00002 0.01409 -0.01280 0.00129 5.13026 d31 2.77067 0.00004 0.00760 0.00863 0.01622 2.78689 d32 0.71073 0.00012 0.00777 0.00979 0.01755 0.72829 d33 4.83813 -0.00003 0.00721 0.00731 0.01452 4.85266 d34 3.20865 0.00002 -0.00181 -0.00023 -0.00204 3.20661 d35 1.11647 -0.00001 -0.00142 -0.00021 -0.00163 1.11484 d36 5.27536 -0.00002 -0.00143 0.00047 -0.00096 5.27440 d37 2.17696 0.00002 -0.03602 0.00398 -0.03204 2.14492 d38 6.37539 -0.00002 -0.03692 0.00400 -0.03291 6.34248 d39 4.28618 -0.00003 -0.03591 0.00391 -0.03200 4.25418 d5 6.20024 0.00049 0.00165 -0.00456 -0.00291 6.19733 d9 2.35619 -0.02369 0.00000 0.00000 0.00000 2.35619 Item Value Threshold Converged? Maximum Force 0.002346 0.002500 YES RMS Force 0.000346 0.001667 YES Maximum Displacement 0.032912 0.010000 NO RMS Displacement 0.007052 0.006667 NO Predicted change in Energy=-1.729957D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.366782( 1) 3 3 N 2 1.340155( 2) 1 121.557( 42) 4 4 C 3 1.347924( 3) 2 119.361( 43) 1 -0.337( 82) 0 5 5 C 4 1.360301( 4) 3 121.355( 44) 2 0.589( 83) 0 6 6 C 1 1.399513( 5) 2 121.085( 45) 3 -1.178( 84) 0 7 7 C 6 1.519579( 6) 1 123.733( 46) 2 175.571( 85) 0 8 8 Si 7 1.932345( 7) 6 118.008( 47) 1 355.081( 86) 0 9 9 C 8 1.894143( 8) 7 109.987( 48) 6 310.531( 87) 0 10 10 C 8 1.883238( 9) 7 108.799( 49) 6 195.599( 88) 0 11 11 C 8 1.883590( 10) 7 110.916( 50) 6 72.974( 89) 0 12 12 Si 7 1.961079( 11) 6 110.187( 51) 1 135.000( 90) 0 13 13 C 12 1.878929( 12) 7 113.023( 52) 6 200.229( 91) 0 14 14 C 12 1.890590( 13) 7 109.662( 53) 6 80.900( 92) 0 15 15 C 12 1.884124( 14) 7 108.372( 54) 6 320.200( 93) 0 16 16 C 3 1.495259( 15) 2 121.145( 55) 1 179.885( 94) 0 17 17 H 1 1.064058( 16) 2 117.884( 56) 3 180.137( 95) 0 18 18 H 2 1.068754( 17) 1 121.492( 57) 6 179.327( 96) 0 19 19 H 4 1.069471( 18) 3 116.636( 58) 2 181.172( 97) 0 20 20 H 5 1.066418( 19) 4 118.274( 59) 3 181.658( 98) 0 21 21 H 7 1.099281( 20) 6 103.892( 60) 1 242.494( 99) 0 22 22 H 9 1.088402( 21) 8 108.374( 61) 7 198.058(100) 0 23 23 H 9 1.085105( 22) 8 115.584( 62) 7 78.542(101) 0 24 24 H 9 1.088752( 23) 8 111.332( 63) 7 315.274(102) 0 25 25 H 10 1.088136( 24) 8 108.689( 64) 7 158.104(103) 0 26 26 H 10 1.088588( 25) 8 112.293( 65) 7 40.110(104) 0 27 27 H 10 1.083047( 26) 8 113.623( 66) 7 277.290(105) 0 28 28 H 11 1.088228( 27) 8 110.114( 67) 7 177.739(106) 0 29 29 H 11 1.087602( 28) 8 111.760( 68) 7 58.779(107) 0 30 30 H 11 1.088013( 29) 8 113.224( 69) 7 297.556(108) 0 31 31 H 13 1.089181( 30) 12 107.689( 70) 7 175.965(109) 0 32 32 H 13 1.085324( 31) 12 113.618( 71) 7 57.618(110) 0 33 33 H 13 1.085465( 32) 12 112.823( 72) 7 293.942(111) 0 34 34 H 14 1.088407( 33) 12 108.527( 73) 7 159.677(112) 0 35 35 H 14 1.088239( 34) 12 112.490( 74) 7 41.728(113) 0 36 36 H 14 1.086731( 35) 12 114.121( 75) 7 278.037(114) 0 37 37 H 15 1.088071( 36) 12 109.824( 76) 7 183.725(115) 0 38 38 H 15 1.086600( 37) 12 113.375( 77) 7 63.876(116) 0 39 39 H 15 1.088287( 38) 12 111.218( 78) 7 302.201(117) 0 40 40 H 16 1.079191( 39) 3 109.016( 79) 2 122.895(118) 0 41 41 H 16 1.077662( 40) 3 108.813( 80) 2 363.397(119) 0 42 42 H 16 1.079305( 41) 3 109.031( 81) 2 243.746(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.366782 3 7 0 1.141975 0.000000 2.068144 4 6 0 2.319948 -0.006915 1.412989 5 6 0 2.373945 -0.001951 0.053769 6 6 0 1.198288 0.024649 -0.722589 7 6 0 1.272421 -0.071445 -2.237314 8 14 0 -0.369108 -0.382298 -3.208245 9 6 0 -1.308661 -1.837765 -2.442324 10 6 0 0.055889 -0.929096 -4.959524 11 6 0 -1.446604 1.162624 -3.219462 12 14 0 2.524445 1.264560 -2.939708 13 6 0 2.249992 1.643733 -4.759400 14 6 0 4.296381 0.628168 -2.767721 15 6 0 2.298883 2.860550 -1.964073 16 6 0 1.131224 0.002564 3.563362 17 1 0 -0.940515 0.002244 -0.497641 18 1 0 -0.911301 -0.008033 1.925084 19 1 0 3.203471 -0.026164 2.015306 20 1 0 3.331803 -0.035005 -0.413844 21 1 0 1.833788 -0.999589 -2.415738 22 1 0 -2.035671 -2.196977 -3.168301 23 1 0 -1.860898 -1.613880 -1.535482 24 1 0 -0.641181 -2.670285 -2.226076 25 1 0 -0.795643 -1.465144 -5.373755 26 1 0 0.902079 -1.613463 -4.984555 27 1 0 0.272643 -0.106889 -5.630332 28 1 0 -2.348203 0.985835 -3.802649 29 1 0 -0.933566 2.008745 -3.670848 30 1 0 -1.764503 1.471209 -2.225738 31 1 0 2.937341 2.441165 -5.038626 32 1 0 1.247914 1.994855 -4.984082 33 1 0 2.465343 0.796690 -5.403121 34 1 0 4.930253 1.178382 -3.460614 35 1 0 4.387437 -0.424915 -3.026544 36 1 0 4.726137 0.772347 -1.780044 37 1 0 2.936476 3.639162 -2.377759 38 1 0 2.553526 2.762518 -0.912290 39 1 0 1.273000 3.218443 -2.026081 40 1 0 1.681909 -0.854118 3.920428 41 1 0 0.110395 -0.056237 3.903663 42 1 0 1.580974 0.917762 3.916970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366782 0.000000 3 N 2.362483 1.340155 0.000000 4 C 2.716385 2.320419 1.347924 0.000000 5 C 2.374554 2.712862 2.361242 1.360301 0.000000 6 C 1.399513 2.408729 2.791410 2.412428 1.409116 7 C 2.574827 3.822783 4.308026 3.798182 2.543077 8 Si 3.251958 4.605786 5.501801 5.359826 4.278988 9 C 3.324894 4.427105 5.452276 5.601986 4.812720 10 C 5.046109 6.394411 7.171535 6.825342 5.600543 11 C 3.716086 4.947524 6.000935 6.083941 5.163998 12 Si 4.076005 5.149543 5.346861 4.539211 3.253860 13 C 5.515089 6.730113 7.109495 6.389673 5.088245 14 C 5.149151 5.995631 5.807793 4.667756 3.471832 15 C 4.162354 4.956027 5.077397 4.430276 3.503031 16 C 3.738613 2.470757 1.495259 2.457084 3.723120 17 H 1.064058 2.088216 3.304546 3.779049 3.360017 18 H 2.129902 1.068754 2.058269 3.271576 3.780833 19 H 3.784755 3.268561 2.062339 1.069471 2.129866 20 H 3.357589 3.777932 3.310112 2.088530 1.066418 21 H 3.193391 4.320812 4.645749 3.985085 2.717630 22 H 4.359908 5.434855 6.507265 6.689993 5.885965 23 H 2.902629 3.806664 4.960643 5.362396 4.801867 24 H 3.535103 4.522186 5.361940 5.394870 4.626952 25 H 5.626450 6.943668 7.828338 7.608760 6.453312 26 H 5.316277 6.614869 7.238880 6.746845 5.490726 27 H 5.637943 7.003240 7.748142 7.335518 6.060980 28 H 4.576687 5.762720 6.900683 7.069658 6.176274 29 H 4.287391 5.503119 6.424870 6.363461 5.371712 30 H 3.198724 4.264285 5.389758 5.666385 4.949050 31 H 6.322580 7.457648 7.725854 6.928030 5.676153 32 H 5.511607 6.772755 7.329705 6.788141 5.534901 33 H 5.992191 7.248739 7.629274 6.864858 5.515780 34 H 6.137738 6.999981 6.804910 5.654257 4.503197 35 H 5.346973 6.223461 6.055529 4.915149 3.704238 36 H 5.108957 5.730218 5.315194 4.073383 3.081431 37 H 5.245963 5.990658 6.019119 5.295636 4.414348 38 H 3.870953 4.398429 4.301973 3.623705 2.933906 39 H 4.010475 4.846692 5.209436 4.829724 3.988582 40 H 4.350642 3.174814 2.109977 2.722517 4.019472 41 H 3.905628 2.539904 2.106288 3.329867 4.466351 42 H 4.322548 3.137710 2.110252 2.769663 4.049568 6 7 8 9 10 6 C 0.000000 7 C 1.519579 0.000000 8 Si 2.966618 1.932345 0.000000 9 C 3.565230 3.134310 1.894143 0.000000 10 C 4.490693 3.102570 1.883238 3.003992 0.000000 11 C 3.811144 3.143349 1.883590 3.102468 3.108149 12 Si 2.865604 1.961079 3.340195 4.956259 3.871117 13 C 4.474746 3.202874 3.656578 5.491236 3.387268 14 C 3.760981 3.148828 4.793943 6.132144 5.021040 15 C 3.285563 3.118474 4.379749 5.942833 5.325895 16 C 4.286533 5.802866 6.946495 6.738555 8.640829 17 H 2.150717 2.815844 2.796740 2.702398 4.665684 18 H 3.385499 4.700874 5.175434 4.751849 7.012962 19 H 3.394026 4.670737 6.338426 6.596340 7.705246 20 H 2.156564 2.750895 4.650380 5.375740 5.673995 21 H 2.078383 1.099281 2.421129 3.252419 3.104310 22 H 4.623378 4.040804 2.464160 1.088402 3.031604 23 H 3.564294 3.562213 2.557414 1.085105 3.983348 24 H 3.592603 3.227378 2.504708 1.088752 3.315024 25 H 5.275281 4.007062 2.458438 2.999220 1.088136 26 H 4.575533 3.172114 2.507381 3.376481 1.088588 27 H 4.996005 3.537426 2.520754 3.957253 1.083047 28 H 4.794606 4.083752 2.478290 3.302098 3.284048 29 H 4.144112 3.353892 2.499940 4.055318 3.357173 30 H 3.623551 3.406291 2.519511 3.347239 4.068030 31 H 5.243284 4.114915 4.717504 6.563426 4.434826 32 H 4.695157 3.437286 3.379233 5.261710 3.157692 33 H 4.910077 3.492715 3.773805 5.472639 2.996763 34 H 4.770266 4.054413 5.530157 7.004149 5.517936 35 H 3.959922 3.232824 4.760205 5.897710 4.770002 36 H 3.758055 3.584582 5.416132 6.608334 5.900442 37 H 4.338847 4.069080 5.271502 6.929797 5.986006 38 H 3.060814 3.380572 4.868580 6.198395 6.020490 39 H 3.450361 3.296663 4.130299 5.692405 5.223842 40 H 4.750129 6.220775 7.432850 7.098991 9.027907 41 H 4.753132 6.249970 7.135508 6.742337 8.906230 42 H 4.740212 6.240909 7.500778 7.508897 9.193960 11 12 13 14 15 11 C 0.000000 12 Si 3.982196 0.000000 13 C 4.033323 1.878929 0.000000 14 C 5.785463 1.890590 3.030819 0.000000 15 C 4.299724 1.884124 3.049080 3.101511 0.000000 16 C 7.348309 6.769315 8.556486 7.105787 6.331197 17 H 3.001819 4.423017 5.571033 5.741961 4.562240 18 H 5.303145 6.090159 7.576571 7.038971 5.801688 19 H 7.102057 5.165192 7.042324 4.949743 4.998685 20 H 5.669126 2.953081 4.782503 2.628868 3.443018 21 H 4.010251 2.424442 3.557123 2.972852 3.914203 22 H 3.411237 5.729672 5.970724 6.945270 6.768833 23 H 3.273592 5.430331 6.156712 6.667629 6.124377 24 H 4.040633 5.100340 5.778180 5.962608 6.269191 25 H 3.459754 4.939519 4.395274 6.091147 6.317725 26 H 4.042094 3.885419 3.532263 4.632553 5.575945 27 H 3.221765 3.767086 2.780846 4.992525 5.133498 28 H 1.088228 4.956314 4.742530 6.734203 5.337633 29 H 1.087602 3.611954 3.384260 5.483974 3.753316 30 H 1.088013 4.352876 4.750302 6.143189 4.302307 31 H 4.915588 2.441381 1.089181 3.207952 3.168026 32 H 3.326698 2.518398 1.085324 4.009145 3.312766 33 H 4.495065 2.508146 1.085465 3.213476 4.014259 34 H 6.381434 2.463063 3.014498 1.088407 3.463153 35 H 6.049259 2.516467 3.442494 1.088239 4.035490 36 H 6.350352 2.536640 3.970789 1.086731 3.207181 37 H 5.104223 2.474730 3.182014 3.326784 1.088071 38 H 4.887100 2.520941 4.017968 3.321989 1.086600 39 H 3.612035 2.493689 3.302311 4.049738 1.088287 40 H 8.051886 7.229117 9.049939 7.332392 6.986184 41 H 7.392481 7.375897 9.083855 7.905583 6.908505 42 H 7.755956 6.929967 8.732354 7.220969 6.235101 16 17 18 19 20 16 C 0.000000 17 H 4.558931 0.000000 18 H 2.618392 2.422923 0.000000 19 H 2.586795 4.846476 4.115800 0.000000 20 H 4.545562 4.273303 4.845126 2.432554 0.000000 21 H 6.103077 3.518455 5.230815 4.738960 2.679935 22 H 7.757738 3.628824 5.656700 7.683152 6.408661 23 H 6.128940 2.129807 3.931412 6.385669 5.542117 24 H 6.618395 3.196796 4.938895 6.305716 5.100343 25 H 9.259538 5.094183 7.443762 8.524189 6.609223 26 H 8.702353 5.112540 7.321807 7.537505 5.411699 27 H 9.234347 5.275242 7.648255 8.188532 6.047758 28 H 8.205569 3.724529 5.988271 8.105173 6.692427 29 H 7.786008 3.754375 5.948306 7.320401 5.742679 30 H 6.637457 2.413116 4.488366 6.701443 5.614621 31 H 9.121570 6.450322 8.324895 7.477733 5.260763 32 H 8.777337 5.374744 7.510682 7.543220 5.417565 33 H 9.099909 6.024512 8.108754 7.500332 5.131798 34 H 8.071642 6.680451 8.033497 5.866720 3.648309 35 H 7.362916 5.913112 7.264230 5.194327 2.844748 36 H 6.485982 5.860764 6.790999 4.166631 2.112460 37 H 7.195881 5.638535 6.828022 5.727558 4.184824 38 H 5.447179 4.472066 5.266087 4.095118 2.946235 39 H 6.450105 4.192817 5.549146 5.530552 4.174075 40 H 1.079191 5.208627 3.379644 2.574907 4.709460 41 H 1.077662 4.525407 2.227321 3.624074 5.386909 42 H 1.079305 5.165740 3.322069 2.672044 4.767507 21 22 23 24 25 21 H 0.000000 22 H 4.119806 0.000000 23 H 3.847455 1.742597 0.000000 24 H 2.992102 1.748259 1.755170 0.000000 25 H 3.985036 2.633871 3.986129 3.374034 0.000000 26 H 2.800669 3.502805 4.419293 3.332827 1.748066 27 H 3.683436 3.969682 4.857038 4.358329 1.746976 28 H 4.832647 3.260425 3.483680 4.332057 3.299411 29 H 4.275935 4.376675 4.306175 4.905729 3.871282 30 H 4.369054 3.797044 3.162834 4.291133 4.412581 31 H 4.464993 7.052753 7.192949 6.844208 5.413570 32 H 3.988275 5.625873 5.880521 5.739235 4.037272 33 H 3.542589 5.849409 6.283776 5.635958 3.968726 34 H 3.927266 7.746133 7.590954 6.883110 6.590464 35 H 2.687835 6.664579 6.532886 5.565019 5.784098 36 H 3.451021 7.514398 7.010201 6.392086 6.957814 37 H 4.768162 7.707640 7.163706 7.254775 6.997045 38 H 4.114830 7.123686 6.247269 6.437977 6.999623 39 H 4.272951 6.448158 5.780428 6.195257 6.117368 40 H 6.339655 8.116264 6.549479 6.817237 9.638125 41 H 6.617766 7.694221 5.991372 6.706103 9.427428 42 H 6.621430 8.542996 6.927115 7.453125 9.881504 26 27 28 29 30 26 H 0.000000 27 H 1.755842 0.000000 28 H 4.326382 3.376878 0.000000 29 H 4.267998 3.125768 1.750690 0.000000 30 H 4.923102 4.269850 1.750126 1.751497 0.000000 31 H 4.537094 3.734075 5.619840 4.128163 5.564215 32 H 3.624853 2.405436 3.917392 2.546297 4.117927 33 H 2.903072 2.382438 5.076171 4.002803 5.333136 34 H 5.132541 5.296501 7.289031 5.926050 6.813986 35 H 4.170632 4.879793 6.925417 5.886502 6.487136 36 H 5.530316 5.952426 7.360896 6.093935 6.543351 37 H 6.206788 5.630997 6.082621 4.394037 5.179028 38 H 6.201598 5.974600 5.961352 4.509725 4.694464 39 H 5.677804 5.004915 4.610189 3.006253 3.509859 40 H 8.971258 9.683047 8.903547 8.524327 7.420260 41 H 9.058263 9.535510 8.155848 7.920051 6.589224 42 H 9.279286 9.690852 8.662308 8.067721 7.016507 31 32 33 34 35 31 H 0.000000 32 H 1.748237 0.000000 33 H 1.749268 1.758786 0.000000 34 H 2.838387 4.067825 3.161455 0.000000 35 H 3.790207 4.420843 3.291638 1.747463 0.000000 36 H 4.074690 4.884508 4.270651 1.740931 1.761226 37 H 2.918117 3.513959 4.177850 3.347111 4.363821 38 H 4.156588 4.344355 4.903041 3.827828 4.241819 39 H 3.528402 3.201182 4.323305 4.426650 4.896397 40 H 9.628066 9.359236 9.500921 8.316404 7.467564 41 H 9.705317 9.192004 9.637919 8.887513 8.152103 42 H 9.184943 8.972167 9.362738 8.106438 7.608640 36 37 38 39 40 36 H 0.000000 37 H 3.432022 0.000000 38 H 3.071483 1.750073 0.000000 39 H 4.238876 1.751523 1.757312 0.000000 40 H 6.663940 7.837772 6.098765 7.218998 0.000000 41 H 7.368592 7.816583 6.091607 6.872921 1.762542 42 H 6.509160 6.990495 5.260298 6.380269 1.774756 41 42 41 H 0.000000 42 H 1.763932 0.000000 Interatomic angles: C1-C2-N3=121.5568 C2-N3-C4=119.3612 N3-C4-C5=121.3546 C2-C1-C6=121.0854 C1-C6-C7=123.7329 C6-C7-Si8=118.0075 C7-Si8-C9=109.9874 C7-Si8-C10=108.7993 C9-Si8-C10=105.3589 C7-Si8-C11=110.9161 C9-Si8-C11=110.4202 C10-Si8-C11=111.2048 C6-C7-Si12=110.1872 Si8-C7-Si12=118.1629 C7-Si12-C13=113.0229 C7-Si12-C14=109.6617 C13-Si12-C14=107.0336 C7-Si12-C15=108.3716 C13-Si12-C15=108.2441 C14-Si12-C15=110.5014 C2-N3-C16=121.1448 C4-N3-C16=119.4936 C2-C1-H17=117.8839 C6-C1-H17=121.0174 C1-C2-H18=121.4924 N3-C2-H18=116.9489 N3-C4-H19=116.6362 C5-C4-H19=122.0066 C4-C5-H20=118.2735 C6-C7-H21=103.8923 Si8-C7-H21=102.4996 Si12-C7-H21=101.0134 Si8-C9-H22=108.3738 Si8-C9-H23=115.584 H22-C9-H23=106.5939 Si8-C9-H24=111.3324 H22-C9-H24=106.8354 H23-C9-H24=107.685 Si8-C10-H25=108.6894 Si8-C10-H26=112.2929 H25-C10-H26=106.8489 Si8-C10-H27=113.6229 H25-C10-H27=107.1468 H26-C10-H27=107.9058 Si8-C11-H28=110.1137 Si8-C11-H29=111.7601 H28-C11-H29=107.1447 Si8-C11-H30=113.2242 H28-C11-H30=107.0655 H29-C11-H30=107.2318 Si12-C13-H31=107.6889 Si12-C13-H32=113.6184 H31-C13-H32=107.0216 Si12-C13-H33=112.8229 H31-C13-H33=107.103 H32-C13-H33=108.2321 Si12-C14-H34=108.5274 Si12-C14-H35=112.49 H34-C14-H35=106.8012 Si12-C14-H36=114.1206 H34-C14-H36=106.3323 H35-C14-H36=108.147 Si12-C15-H37=109.8238 Si12-C15-H38=113.3751 H37-C15-H38=107.1728 Si12-C15-H39=111.2179 H37-C15-H39=107.1811 H38-C15-H39=107.8022 N3-C16-H40=109.0155 N3-C16-H41=108.8133 H40-C16-H41=109.6074 N3-C16-H42=109.0307 H40-C16-H42=110.615 H41-C16-H42=109.727 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.555849 -1.137824 0.344736 2 6 0 2.917720 -1.149902 0.459871 3 7 0 3.668510 -0.134304 0.011665 4 6 0 3.069790 0.922405 -0.572970 5 6 0 1.717556 0.984946 -0.707027 6 6 0 0.888606 -0.048251 -0.226451 7 6 0 -0.610437 -0.011436 -0.472690 8 14 0 -1.630344 -1.610416 -0.102546 9 6 0 -0.805926 -3.107662 -0.918861 10 6 0 -3.316929 -1.458790 -0.926577 11 6 0 -1.800917 -1.884682 1.753146 12 14 0 -1.348806 1.711501 0.103617 13 6 0 -3.201535 1.651294 0.410450 14 6 0 -1.051363 3.011322 -1.236652 15 6 0 -0.500968 2.213593 1.709543 16 6 0 5.157683 -0.155992 0.144682 17 1 0 1.017051 -1.973963 0.722612 18 1 0 3.433133 -1.973820 0.904553 19 1 0 3.711510 1.699031 -0.931879 20 1 0 1.297559 1.831377 -1.201399 21 1 0 -0.696370 0.078056 -1.564947 22 1 0 -1.536702 -3.912120 -0.977463 23 1 0 0.056539 -3.509842 -0.397462 24 1 0 -0.500610 -2.884020 -1.939718 25 1 0 -3.730108 -2.456369 -1.061333 26 1 0 -3.254480 -1.006968 -1.915001 27 1 0 -4.034211 -0.891840 -0.346005 28 1 0 -2.410392 -2.765173 1.946840 29 1 0 -2.287795 -1.043891 2.241917 30 1 0 -0.847273 -2.040138 2.253313 31 1 0 -3.505464 2.624794 0.792864 32 1 0 -3.496082 0.913419 1.149849 33 1 0 -3.772627 1.471505 -0.494959 34 1 0 -1.752242 3.830256 -1.085835 35 1 0 -1.229873 2.624929 -2.238201 36 1 0 -0.057986 3.451494 -1.215758 37 1 0 -0.939793 3.135358 2.085946 38 1 0 0.565623 2.388377 1.597586 39 1 0 -0.634992 1.456003 2.479259 40 1 0 5.599724 -0.048885 -0.833981 41 1 0 5.454524 -1.098651 0.574373 42 1 0 5.465091 0.651897 0.790992 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5537119 0.3060225 0.2304482 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1420.1172512885 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.66329420 A.U. after 10 cycles Convg = 0.7227D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000646160 0.010625781 -0.000630893 2 6 0.000053419 0.000120138 0.000016355 3 7 0.000018540 -0.000011063 0.000019069 4 6 -0.000019792 -0.000005834 -0.000025913 5 6 0.000059781 -0.000204159 0.000144270 6 6 -0.001255584 -0.013908387 0.000758479 7 6 0.006888339 -0.001297335 0.000436462 8 14 0.000106945 0.000091141 0.000014684 9 6 -0.000035761 -0.000058399 -0.000074020 10 6 0.000054270 0.000061649 0.000030817 11 6 0.000009108 0.000026065 0.000034100 12 14 -0.005260611 0.004460791 -0.000460780 13 6 -0.000035543 -0.000030468 0.000025175 14 6 0.000054803 0.000099209 -0.000101770 15 6 0.000024040 0.000015373 -0.000004939 16 6 -0.000034720 -0.000008372 -0.000007266 17 1 0.000139154 0.000102491 0.000118462 18 1 -0.000004189 -0.000037143 0.000003716 19 1 -0.000001835 0.000034880 -0.000003680 20 1 -0.000142896 -0.000004888 0.000128345 21 1 0.000065849 0.000037416 -0.000057065 22 1 -0.000007707 -0.000020956 0.000008649 23 1 -0.000062606 -0.000063242 -0.000106130 24 1 0.000007535 0.000003623 -0.000011738 25 1 -0.000002417 0.000006577 -0.000030139 26 1 -0.000003732 0.000017713 0.000010013 27 1 0.000093207 0.000059725 -0.000033996 28 1 0.000003159 -0.000000911 -0.000003904 29 1 -0.000006951 -0.000005895 -0.000013449 30 1 -0.000013092 -0.000001045 0.000000112 31 1 0.000000507 -0.000022201 -0.000032427 32 1 0.000007624 0.000003447 0.000002516 33 1 -0.000065180 -0.000104250 -0.000047987 34 1 0.000065320 -0.000024705 0.000031667 35 1 -0.000050648 -0.000000409 -0.000013505 36 1 0.000040784 0.000014434 -0.000084195 37 1 -0.000008402 0.000011809 -0.000015677 38 1 -0.000025069 0.000013619 -0.000031600 39 1 -0.000009934 0.000003684 0.000005709 40 1 0.000004440 0.000005970 -0.000001359 41 1 -0.000007750 -0.000000742 0.000005406 42 1 0.000003755 -0.000005133 -0.000001575 ------------------------------------------------------------------- Cartesian Forces: Max 0.013908387 RMS 0.001796703 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000277( 1) 3 N 2 0.000032( 2) 1 0.001126( 42) 4 C 3 -0.000209( 3) 2 0.000328( 43) 1 -0.000892( 82) 0 5 C 4 -0.000276( 4) 3 -0.000075( 44) 2 -0.000460( 83) 0 6 C 1 0.000187( 5) 2 0.001226( 45) 3 -0.000992( 84) 0 7 C 6 0.000403( 6) 1 -0.000008( 46) 2 -0.000381( 85) 0 8 Si 7 -0.000051( 7) 6 0.002258( 47) 1 0.000223( 86) 0 9 C 8 0.000082( 8) 7 0.000702( 48) 6 -0.000588( 87) 0 10 C 8 0.000011( 9) 7 -0.000635( 49) 6 -0.000447( 88) 0 11 C 8 0.000019( 10) 7 -0.000015( 50) 6 -0.000026( 89) 0 12 Si 7 -0.000074( 11) 6 0.002080( 51) 1 -0.024427( 90) 0 13 C 12 0.000034( 12) 7 -0.000735( 52) 6 -0.000119( 91) 0 14 C 12 0.000058( 13) 7 0.000489( 53) 6 0.000453( 92) 0 15 C 12 0.000016( 14) 7 0.000115( 54) 6 -0.000221( 93) 0 16 C 3 -0.000005( 15) 2 -0.000083( 55) 1 0.000021( 94) 0 17 H 1 -0.000178( 16) 2 -0.000080( 56) 3 0.000183( 95) 0 18 H 2 0.000006( 17) 1 0.000002( 57) 6 0.000064( 96) 0 19 H 4 -0.000004( 18) 3 0.000004( 58) 2 -0.000063( 97) 0 20 H 5 -0.000184( 19) 4 -0.000107( 59) 3 0.000017( 98) 0 21 H 7 0.000011( 20) 6 0.000118( 60) 1 -0.000152( 99) 0 22 H 9 0.000006( 21) 8 0.000046( 61) 7 0.000009( 100) 0 23 H 9 -0.000070( 22) 8 0.000152( 62) 7 0.000173( 101) 0 24 H 9 0.000000( 23) 8 -0.000025( 63) 7 -0.000016( 102) 0 25 H 10 0.000010( 24) 8 0.000048( 64) 7 0.000034( 103) 0 26 H 10 -0.000014( 25) 8 -0.000022( 65) 7 -0.000020( 104) 0 27 H 10 0.000085( 26) 8 0.000003( 66) 7 0.000147( 105) 0 28 H 11 0.000000( 27) 8 -0.000005( 67) 7 -0.000008( 106) 0 29 H 11 -0.000002( 28) 8 0.000000( 68) 7 0.000031( 107) 0 30 H 11 0.000004( 29) 8 0.000012( 69) 7 -0.000021( 108) 0 31 H 13 -0.000008( 30) 12 0.000063( 70) 7 0.000046( 109) 0 32 H 13 -0.000006( 31) 12 -0.000001( 71) 7 0.000011( 110) 0 33 H 13 0.000097( 32) 12 -0.000006( 72) 7 0.000169( 111) 0 34 H 14 0.000005( 33) 12 0.000153( 73) 7 0.000033( 112) 0 35 H 14 -0.000001( 34) 12 -0.000108( 74) 7 0.000007( 113) 0 36 H 14 -0.000058( 35) 12 0.000112( 75) 7 -0.000095( 114) 0 37 H 15 0.000009( 36) 12 -0.000001( 76) 7 0.000037( 115) 0 38 H 15 -0.000038( 37) 12 0.000029( 77) 7 -0.000026( 116) 0 39 H 15 0.000010( 38) 12 0.000008( 78) 7 0.000010( 117) 0 40 H 16 -0.000003( 39) 3 -0.000001( 79) 2 0.000013( 118) 0 41 H 16 0.000009( 40) 3 0.000005( 80) 2 0.000001( 119) 0 42 H 16 -0.000003( 41) 3 -0.000001( 81) 2 -0.000011( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.024426851 RMS 0.002262851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 9 out of a maximum of 130 on scan point 5 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 3 4 6 5 7 8 9 Trust test= 4.12D-01 RLast= 7.73D-02 DXMaxT set to 7.07D-02 Eigenvalues --- -0.00388 0.00213 0.00279 0.00333 0.00356 Eigenvalues --- 0.00488 0.00562 0.01389 0.03175 0.03619 Eigenvalues --- 0.04125 0.06410 0.07616 0.07730 0.07834 Eigenvalues --- 0.07879 0.07895 0.07985 0.08081 0.08162 Eigenvalues --- 0.08196 0.08428 0.08620 0.08748 0.09220 Eigenvalues --- 0.09699 0.10365 0.12106 0.12286 0.15672 Eigenvalues --- 0.16825 0.17370 0.17778 0.18323 0.18349 Eigenvalues --- 0.18607 0.19065 0.19522 0.19831 0.20047 Eigenvalues --- 0.20355 0.20519 0.20729 0.21762 0.22158 Eigenvalues --- 0.23033 0.23882 0.24261 0.25979 0.28228 Eigenvalues --- 0.29715 0.29989 0.30182 0.30289 0.31048 Eigenvalues --- 0.31104 0.31379 0.31675 0.31890 0.32327 Eigenvalues --- 0.32463 0.32604 0.32797 0.33388 0.33594 Eigenvalues --- 0.33730 0.33863 0.34125 0.34376 0.34904 Eigenvalues --- 0.35104 0.35147 0.35460 0.36398 0.37321 Eigenvalues --- 0.37640 0.38273 0.38304 0.38348 0.38397 Eigenvalues --- 0.38412 0.38473 0.38509 0.38517 0.38558 Eigenvalues --- 0.38603 0.38750 0.38843 0.39025 0.39176 Eigenvalues --- 0.39292 0.39416 0.39496 0.39720 0.40258 Eigenvalues --- 0.40679 0.40896 0.41157 0.41246 0.41318 Eigenvalues --- 0.41620 0.43687 0.44341 0.44565 0.46981 Eigenvalues --- 0.47347 0.48328 0.49130 0.51819 0.56056 Eigenvalues --- 0.57327 0.58358 0.61617 0.67620 0.72132 Eigenvalues --- 0.80351 2.04864 3.44420 24.158211000.00000 RFO step: Lambda=-3.88232073D-03. Quartic linear search produced a step of -0.38449. Maximum step size ( 0.071) exceeded in Quadratic search. -- Step size scaled by 0.002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.58284 0.00028 0.00006 0.00011 0.00017 2.58301 r2 2.53253 0.00003 -0.00014 -0.00024 -0.00039 2.53214 r3 2.54721 -0.00021 0.00005 0.00001 0.00005 2.54726 r4 2.57060 -0.00028 -0.00009 -0.00012 -0.00021 2.57039 r5 2.64470 0.00019 -0.00006 -0.00002 -0.00008 2.64462 r6 2.87159 0.00040 0.00018 0.00021 0.00039 2.87198 r7 3.65160 -0.00005 -0.00028 -0.00014 -0.00042 3.65118 r8 3.57941 0.00008 -0.00012 0.00022 0.00010 3.57951 r9 3.55880 0.00001 -0.00023 0.00013 -0.00010 3.55871 r10 3.55947 0.00002 0.00003 0.00004 0.00008 3.55955 r11 3.70590 -0.00007 0.00039 0.00041 0.00080 3.70670 r12 3.55066 0.00003 0.00009 0.00006 0.00015 3.55081 r13 3.57270 0.00006 0.00049 -0.00004 0.00045 3.57315 r14 3.56048 0.00002 0.00005 -0.00017 -0.00012 3.56036 r15 2.82563 0.00000 -0.00002 -0.00002 -0.00005 2.82558 r16 2.01078 -0.00018 -0.00014 -0.00033 -0.00047 2.01031 r17 2.01965 0.00001 0.00001 -0.00002 -0.00001 2.01964 r18 2.02101 0.00000 0.00000 0.00003 0.00002 2.02103 r19 2.01524 -0.00018 -0.00005 -0.00030 -0.00034 2.01489 r20 2.07734 0.00001 -0.00018 0.00008 -0.00010 2.07724 r21 2.05678 0.00001 0.00006 -0.00002 0.00003 2.05682 r22 2.05055 -0.00007 -0.00010 0.00003 -0.00007 2.05048 r23 2.05744 0.00000 0.00003 -0.00004 -0.00001 2.05743 r24 2.05628 0.00001 0.00013 0.00001 0.00014 2.05642 r25 2.05713 -0.00001 0.00006 0.00001 0.00007 2.05721 r26 2.04666 0.00009 -0.00023 -0.00011 -0.00034 2.04632 r27 2.05645 0.00000 0.00002 0.00002 0.00004 2.05650 r28 2.05527 0.00000 -0.00002 -0.00004 -0.00006 2.05521 r29 2.05605 0.00000 -0.00002 0.00001 -0.00001 2.05603 r30 2.05825 -0.00001 -0.00001 -0.00001 -0.00002 2.05824 r31 2.05097 -0.00001 -0.00002 -0.00007 -0.00010 2.05087 r32 2.05123 0.00010 0.00004 0.00005 0.00010 2.05133 r33 2.05679 0.00001 -0.00010 -0.00001 -0.00011 2.05668 r34 2.05647 0.00000 0.00003 0.00008 0.00011 2.05659 r35 2.05362 -0.00006 0.00011 -0.00018 -0.00007 2.05355 r36 2.05616 0.00001 0.00001 0.00001 0.00002 2.05618 r37 2.05338 -0.00004 -0.00011 -0.00002 -0.00013 2.05325 r38 2.05656 0.00001 -0.00001 0.00003 0.00002 2.05658 r39 2.03938 0.00000 -0.00003 0.00012 0.00009 2.03946 r40 2.03649 0.00001 0.00000 -0.00003 -0.00002 2.03646 r41 2.03959 0.00000 0.00003 -0.00009 -0.00006 2.03954 a1 2.12157 0.00113 0.00008 0.00013 0.00021 2.12178 a2 2.08325 0.00033 -0.00011 -0.00021 -0.00032 2.08293 a3 2.11804 -0.00008 0.00005 0.00005 0.00009 2.11813 a4 2.11334 0.00123 0.00015 0.00030 0.00045 2.11379 a5 2.15955 -0.00001 0.00054 0.00069 0.00123 2.16078 a6 2.05962 0.00226 0.00149 0.00301 0.00450 2.06412 a7 1.91964 0.00070 0.00071 0.00123 0.00195 1.92159 a8 1.89891 -0.00064 0.00020 -0.00038 -0.00018 1.89872 a9 1.93585 -0.00002 0.00038 -0.00017 0.00021 1.93606 a10 1.92313 0.00208 -0.00065 0.00115 0.00049 1.92362 a11 1.97262 -0.00073 0.00043 -0.00037 0.00006 1.97268 a12 1.91396 0.00049 -0.00122 0.00129 0.00007 1.91403 a13 1.89144 0.00011 0.00071 0.00002 0.00072 1.89217 a14 2.11438 -0.00008 0.00005 0.00046 0.00051 2.11488 a15 2.05746 -0.00008 -0.00027 -0.00047 -0.00074 2.05672 a16 2.12044 0.00000 -0.00012 -0.00018 -0.00030 2.12014 a17 2.03569 0.00000 0.00000 -0.00003 -0.00003 2.03565 a18 2.06426 -0.00011 -0.00019 -0.00036 -0.00055 2.06371 a19 1.81326 0.00012 0.00047 -0.00004 0.00043 1.81370 a20 1.89148 0.00005 -0.00013 0.00025 0.00011 1.89159 a21 2.01732 0.00015 0.00125 -0.00033 0.00092 2.01824 a22 1.94312 -0.00002 -0.00095 0.00041 -0.00054 1.94258 a23 1.89699 0.00005 -0.00078 0.00002 -0.00076 1.89623 a24 1.95988 -0.00002 -0.00066 -0.00030 -0.00095 1.95893 a25 1.98309 0.00000 0.00143 0.00046 0.00189 1.98499 a26 1.92185 -0.00001 -0.00053 -0.00026 -0.00080 1.92105 a27 1.95058 0.00000 -0.00017 0.00003 -0.00013 1.95045 a28 1.97613 0.00001 0.00072 0.00020 0.00093 1.97706 a29 1.87953 0.00006 0.00013 -0.00016 -0.00004 1.87949 a30 1.98302 0.00000 0.00015 0.00010 0.00024 1.98326 a31 1.96913 -0.00001 -0.00032 0.00013 -0.00019 1.96894 a32 1.89416 0.00015 0.00133 0.00041 0.00174 1.89590 a33 1.96332 -0.00011 -0.00068 -0.00163 -0.00231 1.96101 a34 1.99178 0.00011 -0.00032 0.00149 0.00117 1.99295 a35 1.91679 0.00000 -0.00039 0.00009 -0.00030 1.91649 a36 1.97877 0.00003 0.00058 0.00037 0.00095 1.97972 a37 1.94112 0.00001 -0.00014 -0.00043 -0.00058 1.94054 a38 1.90268 0.00000 -0.00008 0.00019 0.00011 1.90279 a39 1.89915 0.00001 0.00000 -0.00003 -0.00003 1.89912 a40 1.90294 0.00000 0.00009 -0.00017 -0.00009 1.90286 d1 -0.00589 -0.00089 0.00032 -0.00029 0.00003 -0.00586 d2 0.01029 -0.00046 -0.00025 0.00020 -0.00005 0.01024 d3 -0.02057 -0.00099 -0.00065 -0.00047 -0.00112 -0.02169 d4 3.06429 -0.00038 0.00045 -0.00015 0.00030 3.06459 d6 5.41978 -0.00059 -0.00523 -0.00240 -0.00763 5.41215 d7 3.41385 -0.00045 -0.00367 -0.00151 -0.00518 3.40867 d8 1.27363 -0.00003 -0.00337 -0.00134 -0.00471 1.26892 d10 3.49466 -0.00012 0.00258 -0.00219 0.00040 3.49506 d11 1.41198 0.00045 0.00336 -0.00024 0.00312 1.41510 d12 5.58855 -0.00022 0.00262 -0.00200 0.00062 5.58916 d13 3.13959 0.00002 -0.00089 0.00322 0.00234 3.14192 d14 3.14398 0.00018 0.00045 0.00088 0.00133 3.14531 d15 3.12984 0.00006 0.00005 0.00009 0.00014 3.12998 d16 3.16204 -0.00006 -0.00061 -0.00006 -0.00066 3.16138 d17 3.17053 0.00002 -0.00048 0.00016 -0.00032 3.17021 d18 4.23233 -0.00015 -0.00018 -0.00107 -0.00125 4.23108 d19 3.45676 0.00001 -0.00352 0.00555 0.00204 3.45880 d20 1.37081 0.00017 -0.00430 0.00627 0.00198 1.37279 d21 5.50256 -0.00002 -0.00433 0.00608 0.00176 5.50432 d22 2.75944 0.00003 0.00668 -0.00146 0.00522 2.76466 d23 0.70005 -0.00002 0.00783 -0.00125 0.00658 0.70663 d24 4.83963 0.00015 0.00694 -0.00111 0.00583 4.84546 d25 3.10213 -0.00001 0.00014 0.00331 0.00345 3.10558 d26 1.02589 0.00003 0.00082 0.00360 0.00442 1.03031 d27 5.19333 -0.00002 0.00031 0.00336 0.00367 5.19699 d28 3.07117 0.00005 -0.00042 0.00268 0.00227 3.07344 d29 1.00563 0.00001 -0.00058 0.00286 0.00229 1.00792 d30 5.13026 0.00017 -0.00050 0.00271 0.00222 5.13248 d31 2.78689 0.00003 -0.00624 0.00817 0.00193 2.78882 d32 0.72829 0.00001 -0.00675 0.00897 0.00222 0.73051 d33 4.85266 -0.00010 -0.00558 0.00911 0.00353 4.85618 d34 3.20661 0.00004 0.00078 -0.00511 -0.00433 3.20228 d35 1.11484 -0.00003 0.00063 -0.00555 -0.00492 1.10991 d36 5.27440 0.00001 0.00037 -0.00529 -0.00492 5.26948 d37 2.14492 0.00001 0.01232 -0.03848 -0.02617 2.11876 d38 6.34248 0.00000 0.01265 -0.03941 -0.02676 6.31572 d39 4.25418 -0.00001 0.01230 -0.03833 -0.02602 4.22815 d5 6.19733 0.00022 0.00112 0.00011 0.00123 6.19856 d9 2.35619 -0.02443 0.00000 0.00000 0.00000 2.35619 Item Value Threshold Converged? Maximum Force 0.002258 0.002500 YES RMS Force 0.000387 0.001667 YES Maximum Displacement 0.026760 0.010000 NO RMS Displacement 0.004583 0.006667 YES Predicted change in Energy=-2.461476D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.366872( 1) 3 3 N 2 1.339950( 2) 1 121.569( 42) 4 4 C 3 1.347953( 3) 2 119.343( 43) 1 -0.336( 82) 0 5 5 C 4 1.360192( 4) 3 121.360( 44) 2 0.587( 83) 0 6 6 C 1 1.399471( 5) 2 121.111( 45) 3 -1.242( 84) 0 7 7 C 6 1.519784( 6) 1 123.803( 46) 2 175.588( 85) 0 8 8 Si 7 1.932124( 7) 6 118.265( 47) 1 355.152( 86) 0 9 9 C 8 1.894196( 8) 7 110.099( 48) 6 310.094( 87) 0 10 10 C 8 1.883187( 9) 7 108.789( 49) 6 195.302( 88) 0 11 11 C 8 1.883630( 10) 7 110.928( 50) 6 72.704( 89) 0 12 12 Si 7 1.961504( 11) 6 110.216( 51) 1 135.000( 90) 0 13 13 C 12 1.879008( 12) 7 113.026( 52) 6 200.252( 91) 0 14 14 C 12 1.890829( 13) 7 109.666( 53) 6 81.079( 92) 0 15 15 C 12 1.884060( 14) 7 108.413( 54) 6 320.236( 93) 0 16 16 C 3 1.495235( 15) 2 121.174( 55) 1 180.019( 94) 0 17 17 H 1 1.063809( 16) 2 117.842( 56) 3 180.213( 95) 0 18 18 H 2 1.068749( 17) 1 121.475( 57) 6 179.335( 96) 0 19 19 H 4 1.069484( 18) 3 116.634( 58) 2 181.134( 97) 0 20 20 H 5 1.066236( 19) 4 118.242( 59) 3 181.640( 98) 0 21 21 H 7 1.099227( 20) 6 103.917( 60) 1 242.423( 99) 0 22 22 H 9 1.088420( 21) 8 108.380( 61) 7 198.174(100) 0 23 23 H 9 1.085069( 22) 8 115.637( 62) 7 78.655(101) 0 24 24 H 9 1.088744( 23) 8 111.302( 63) 7 315.374(102) 0 25 25 H 10 1.088212( 24) 8 108.646( 64) 7 158.403(103) 0 26 26 H 10 1.088627( 25) 8 112.238( 65) 7 40.487(104) 0 27 27 H 10 1.082865( 26) 8 113.731( 66) 7 277.624(105) 0 28 28 H 11 1.088252( 27) 8 110.068( 67) 7 177.937(106) 0 29 29 H 11 1.087570( 28) 8 111.752( 68) 7 59.032(107) 0 30 30 H 11 1.088006( 29) 8 113.277( 69) 7 297.766(108) 0 31 31 H 13 1.089173( 30) 12 107.687( 70) 7 176.095(109) 0 32 32 H 13 1.085274( 31) 12 113.632( 71) 7 57.749(110) 0 33 33 H 13 1.085516( 32) 12 112.812( 72) 7 294.069(111) 0 34 34 H 14 1.088346( 33) 12 108.627( 73) 7 159.788(112) 0 35 35 H 14 1.088300( 34) 12 112.357( 74) 7 41.855(113) 0 36 36 H 14 1.086693( 35) 12 114.188( 75) 7 278.239(114) 0 37 37 H 15 1.088082( 36) 12 109.807( 76) 7 183.477(115) 0 38 38 H 15 1.086533( 37) 12 113.430( 77) 7 63.593(116) 0 39 39 H 15 1.088297( 38) 12 111.185( 78) 7 301.919(117) 0 40 40 H 16 1.079238( 39) 3 109.022( 79) 2 121.396(118) 0 41 41 H 16 1.077648( 40) 3 108.812( 80) 2 361.864(119) 0 42 42 H 16 1.079276( 41) 3 109.026( 81) 2 242.255(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.366872 3 7 0 1.141653 0.000000 2.068367 4 6 0 2.319582 -0.006883 1.413071 5 6 0 2.373557 -0.001941 0.053960 6 6 0 1.197899 0.025981 -0.723107 7 6 0 1.273306 -0.069559 -2.238010 8 14 0 -0.362841 -0.379580 -3.217812 9 6 0 -1.302343 -1.844106 -2.469163 10 6 0 0.071769 -0.915652 -4.969992 11 6 0 -1.444470 1.162519 -3.226360 12 14 0 2.524567 1.267961 -2.940066 13 6 0 2.250173 1.647358 -4.759801 14 6 0 4.296990 0.631078 -2.772338 15 6 0 2.298714 2.863976 -1.964664 16 6 0 1.131344 -0.000424 3.563566 17 1 0 -0.940658 0.003492 -0.496830 18 1 0 -0.911453 -0.009185 1.924898 19 1 0 3.203168 -0.025501 2.015336 20 1 0 3.331516 -0.034679 -0.413054 21 1 0 1.836852 -0.996256 -2.416749 22 1 0 -2.023113 -2.200594 -3.202692 23 1 0 -1.861814 -1.629929 -1.564456 24 1 0 -0.632939 -2.675606 -2.254991 25 1 0 -0.778774 -1.447101 -5.392300 26 1 0 0.915942 -1.602632 -4.993231 27 1 0 0.295190 -0.090972 -5.635262 28 1 0 -2.344315 0.984243 -3.811841 29 1 0 -0.933154 2.010983 -3.675219 30 1 0 -1.765265 1.468203 -2.232677 31 1 0 2.938535 2.443836 -5.039224 32 1 0 1.248632 1.999834 -4.984515 33 1 0 2.464336 0.799834 -5.403371 34 1 0 4.931521 1.182948 -3.463213 35 1 0 4.385494 -0.421085 -3.035999 36 1 0 4.728296 0.769636 -1.784573 37 1 0 2.939357 3.641305 -2.376077 38 1 0 2.548704 2.765922 -0.911837 39 1 0 1.273732 3.223706 -2.030954 40 1 0 1.660582 -0.871356 3.918725 41 1 0 0.109433 -0.033882 3.904013 42 1 0 1.603741 0.902570 3.918923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366872 0.000000 3 N 2.362522 1.339950 0.000000 4 C 2.716114 2.320052 1.347953 0.000000 5 C 2.374171 2.712474 2.361235 1.360192 0.000000 6 C 1.399471 2.409076 2.792161 2.412987 1.409533 7 C 2.575817 3.823783 4.308950 3.798554 2.543275 8 Si 3.260376 4.614657 5.509199 5.364641 4.281936 9 C 3.345683 4.451066 5.473849 5.618316 4.824102 10 C 5.054146 6.403079 7.177853 6.828032 5.601178 11 C 3.721202 4.953355 6.006131 6.087685 5.166604 12 Si 4.077395 5.150813 5.348324 4.540600 3.255709 13 C 5.516591 6.731507 7.111012 6.391063 5.089961 14 C 5.152498 5.999620 5.812644 4.672771 3.476818 15 C 4.164896 4.958385 5.080009 4.432986 3.506269 16 C 3.738842 2.470912 1.495235 2.456945 3.722960 17 H 1.063809 2.087638 3.303977 3.778490 3.359675 18 H 2.129804 1.068749 2.058132 3.271323 3.780443 19 H 3.784510 3.268248 2.062355 1.069484 2.129744 20 H 3.357204 3.777346 3.309706 2.087946 1.066236 21 H 3.194875 4.322307 4.646729 3.984898 2.716821 22 H 4.380963 5.460450 6.530116 6.706462 5.896657 23 H 2.927549 3.836105 4.987472 5.383680 4.817466 24 H 3.555906 4.547238 5.385116 5.412406 4.638832 25 H 5.637152 6.956076 7.838602 7.614927 6.456580 26 H 5.323507 6.622558 7.244690 6.749616 5.491901 27 H 5.643722 7.008944 7.750527 7.333773 6.057621 28 H 4.581995 5.769195 6.906341 7.073470 6.178615 29 H 4.292094 5.507950 6.429437 6.367321 5.375219 30 H 3.202597 4.269489 5.394884 5.670391 4.951755 31 H 6.324643 7.459584 7.727805 6.929736 5.678164 32 H 5.513965 6.774845 7.331707 6.789916 5.537038 33 H 5.992421 7.249060 7.629947 6.865539 5.516660 34 H 6.141100 7.003497 6.808879 5.658274 4.507509 35 H 5.350436 6.228575 6.062538 4.922782 3.710986 36 H 5.112125 5.734171 5.319915 4.077967 3.085503 37 H 5.248301 5.992377 6.020293 5.296324 4.415705 38 H 3.870098 4.397582 4.302526 3.625761 2.936751 39 H 4.017393 4.853854 5.216719 4.836509 3.995157 40 H 4.344330 3.166821 2.110065 2.731281 4.025001 41 H 3.905694 2.539727 2.106235 3.330207 4.466564 42 H 4.329501 3.146361 2.110146 2.760222 4.043352 6 7 8 9 10 6 C 0.000000 7 C 1.519784 0.000000 8 Si 2.970513 1.932124 0.000000 9 C 3.577311 3.136306 1.894196 0.000000 10 C 4.493426 3.102143 1.883187 3.000726 0.000000 11 C 3.813150 3.143431 1.883630 3.103763 3.107737 12 Si 2.866613 1.961504 3.335964 4.954992 3.860697 13 C 4.475606 3.203359 3.648842 5.482492 3.370259 14 C 3.764287 3.149455 4.788935 6.129518 5.007450 15 C 3.287473 3.119585 4.378917 5.948796 5.317600 16 C 4.287271 5.803724 6.954383 6.761347 8.647656 17 H 2.150612 2.817566 2.807911 2.726634 4.677501 18 H 3.385636 4.701767 5.185136 4.777814 7.023384 19 H 3.394529 4.670895 6.342526 6.611936 7.706676 20 H 2.156881 2.750984 4.651226 5.382775 5.671663 21 H 2.078859 1.099227 2.420876 3.252098 3.105007 22 H 4.634749 4.042066 2.464310 1.088420 3.027038 23 H 3.579351 3.566147 2.558101 1.085069 3.980781 24 H 3.605165 3.228860 2.504339 1.088744 3.311387 25 H 5.280016 4.007268 2.457844 2.996075 1.088212 26 H 4.578847 3.173210 2.506641 3.368978 1.088627 27 H 4.995781 3.535321 2.521976 3.955980 1.082865 28 H 4.796439 4.083457 2.477725 3.299704 3.284566 29 H 4.146877 3.355994 2.499854 4.056179 3.354325 30 H 3.624796 3.405533 2.520235 3.352851 4.068212 31 H 5.244493 4.115453 4.710446 6.555663 4.416934 32 H 4.696623 3.438937 3.373380 5.254555 3.144086 33 H 4.909948 3.491978 3.763059 5.457827 2.975750 34 H 4.773540 4.056160 5.525575 7.000875 5.503789 35 H 3.963597 3.232039 4.751996 5.890483 4.753225 36 H 3.760776 3.584245 5.412444 6.608246 5.888152 37 H 4.339995 4.070050 5.270725 6.934726 5.976396 38 H 3.060648 3.380137 4.867114 6.205497 6.013137 39 H 3.455671 3.299769 4.131667 5.701834 5.216986 40 H 4.750357 6.220792 7.434128 7.108466 9.029706 41 H 4.753797 6.251425 7.145835 6.774024 8.917786 42 H 4.741472 6.241958 7.512945 7.536392 9.201396 11 12 13 14 15 11 C 0.000000 12 Si 3.980746 0.000000 13 C 4.029503 1.879008 0.000000 14 C 5.783851 1.890829 3.028580 0.000000 15 C 4.300961 1.884060 3.048821 3.103430 0.000000 16 C 7.354614 6.771048 8.558353 7.110822 6.334736 17 H 3.007907 4.424485 5.572847 5.744977 4.564038 18 H 5.309657 6.091404 7.577943 7.042857 5.804216 19 H 7.105443 5.166193 7.043376 4.954732 5.000752 20 H 5.670804 2.955305 4.784638 2.634690 3.446212 21 H 4.010343 2.423529 3.556603 2.971017 3.913962 22 H 3.412612 5.725490 5.957541 6.938824 6.772059 23 H 3.276259 5.434189 6.152990 6.670982 6.137211 24 H 4.041453 5.098126 5.768399 5.958692 6.274222 25 H 3.456091 4.929206 4.376100 6.078356 6.309121 26 H 4.042206 3.878590 3.520951 4.620964 5.570894 27 H 3.224976 3.752453 2.758655 4.973137 5.120461 28 H 1.088252 4.954442 4.737897 6.731435 5.338837 29 H 1.087570 3.612253 3.382619 5.483953 3.754807 30 H 1.088006 4.352373 4.747862 6.143529 4.305339 31 H 4.913144 2.441418 1.089173 3.204726 3.168408 32 H 3.323403 2.518615 1.085274 4.007457 3.311935 33 H 4.488840 2.508115 1.085516 3.210831 4.014077 34 H 6.380421 2.464617 3.014373 1.088346 3.464560 35 H 6.044214 2.514981 3.436502 1.088300 4.036587 36 H 6.351074 2.537698 3.970324 1.086693 3.212718 37 H 5.107377 2.474449 3.183228 3.325907 1.088082 38 H 4.886037 2.521544 4.018350 3.327992 1.086533 39 H 3.614707 2.493194 3.299230 4.051106 1.088297 40 H 8.051723 7.236447 9.055847 7.346991 6.998157 41 H 7.395148 7.373540 9.081356 7.908949 6.901588 42 H 7.772660 6.930163 8.734577 7.218052 6.240729 16 17 18 19 20 16 C 0.000000 17 H 4.558511 0.000000 18 H 2.618841 2.421937 0.000000 19 H 2.586523 4.845938 4.115647 0.000000 20 H 4.544826 4.273166 4.844529 2.431797 0.000000 21 H 6.103572 3.521384 5.232341 4.738414 2.678329 22 H 7.782904 3.653957 5.685969 7.698888 6.414462 23 H 6.157182 2.157874 3.963028 6.406493 5.553488 24 H 6.642658 3.219222 4.965768 6.322537 5.107263 25 H 9.270866 5.108430 7.458324 8.529354 6.609260 26 H 8.708170 5.122911 7.330685 7.539148 5.410314 27 H 9.237196 5.285805 7.656285 8.184881 6.041018 28 H 8.212576 3.731143 5.995846 8.108647 6.693655 29 H 7.791529 3.759287 5.953391 7.323855 5.745770 30 H 6.644068 2.416303 4.494119 6.705379 5.616660 31 H 9.124053 6.452656 8.326988 7.478936 5.262976 32 H 8.779777 5.377517 7.512797 7.544542 5.419954 33 H 9.100727 6.025138 8.108884 7.500951 5.133388 34 H 8.075725 6.683788 8.036993 5.870439 3.653231 35 H 7.370258 5.915703 7.268962 5.202920 2.853072 36 H 6.491043 5.863642 6.795108 4.171039 2.116360 37 H 7.197948 5.640901 6.830315 5.727091 4.185703 38 H 5.448928 4.469776 5.265071 4.097403 2.950415 39 H 6.458633 4.198433 5.556562 5.536474 4.179612 40 H 1.079238 5.198936 3.366608 2.591897 4.717665 41 H 1.077648 4.524545 2.227041 3.624689 5.386919 42 H 1.079276 5.175054 3.336710 2.653889 4.757065 21 22 23 24 25 21 H 0.000000 22 H 4.119158 0.000000 23 H 3.848126 1.742267 0.000000 24 H 2.991028 1.748244 1.755111 0.000000 25 H 3.987312 2.628786 3.982310 3.372417 0.000000 26 H 2.802503 3.493083 4.412842 3.323892 1.748001 27 H 3.681723 3.967674 4.857214 4.355226 1.746859 28 H 4.832268 3.258439 3.481012 4.329791 3.295482 29 H 4.277870 4.375920 4.309754 4.906251 3.864006 30 H 4.368373 3.803615 3.170846 4.295790 4.410825 31 H 4.463778 7.039996 7.191171 6.834916 5.392814 32 H 3.989484 5.614518 5.877658 5.731523 4.019704 33 H 3.541128 5.829474 6.273484 5.619973 3.945453 34 H 3.926957 7.738421 7.593876 6.878332 6.576169 35 H 2.685120 6.653171 6.531126 5.556753 5.768407 36 H 3.446516 7.510982 7.016831 6.390135 6.946757 37 H 4.766985 7.709552 7.176063 7.258053 6.986700 38 H 4.114059 7.128521 6.261157 6.444932 6.992583 39 H 4.274813 6.454858 5.797159 6.203828 6.109654 40 H 6.339157 8.127181 6.561096 6.828641 9.642465 41 H 6.622853 7.729661 6.028046 6.742637 9.444974 42 H 6.618204 8.573279 6.963553 7.478188 9.894251 26 27 28 29 30 26 H 0.000000 27 H 1.755748 0.000000 28 H 4.326300 3.383480 0.000000 29 H 4.267847 3.125510 1.750496 0.000000 30 H 4.923367 4.272480 1.750221 1.751555 0.000000 31 H 4.524036 3.710497 5.616528 4.127693 5.563659 32 H 3.617806 2.388303 3.913548 2.544518 4.115680 33 H 2.887487 2.356375 5.068540 3.999542 5.328184 34 H 5.121063 5.276005 7.286893 5.926635 6.814876 35 H 4.155069 4.857543 6.918613 5.883160 6.484333 36 H 5.518803 5.934718 7.360550 6.096516 6.546383 37 H 6.200208 5.616387 6.085933 4.397961 5.184246 38 H 6.197414 5.962458 5.960372 4.508830 4.694573 39 H 5.674208 4.993563 4.612702 3.007433 3.515393 40 H 8.972860 9.682560 8.901916 8.526626 7.419550 41 H 9.070412 9.541255 8.160384 7.919169 6.590123 42 H 9.283081 9.694426 8.680929 8.083033 7.036500 31 32 33 34 35 31 H 0.000000 32 H 1.748114 0.000000 33 H 1.749346 1.758800 0.000000 34 H 2.836484 4.067596 3.161960 0.000000 35 H 3.783434 4.415593 3.284195 1.747449 0.000000 36 H 4.074180 4.884780 4.268738 1.740678 1.761079 37 H 2.919981 3.515242 4.179009 3.345759 4.362319 38 H 4.158249 4.343246 4.903723 3.833164 4.247691 39 H 3.525544 3.197189 4.320404 4.426679 4.896701 40 H 9.636832 9.363820 9.504756 8.331399 7.483053 41 H 9.701774 9.189109 9.636808 8.888714 8.160784 42 H 9.187251 8.977823 9.362497 8.102386 7.606652 36 37 38 39 40 36 H 0.000000 37 H 3.434627 0.000000 38 H 3.081793 1.750115 0.000000 39 H 4.244665 1.751515 1.757140 0.000000 40 H 6.680668 7.850090 6.111701 7.233110 0.000000 41 H 7.371536 7.807369 6.081230 6.869593 1.762851 42 H 6.504643 6.993680 5.263200 6.395124 1.774836 41 42 41 H 0.000000 42 H 1.763554 0.000000 Interatomic angles: C1-C2-N3=121.5689 C2-N3-C4=119.343 N3-C4-C5=121.36 C2-C1-C6=121.1111 C1-C6-C7=123.8033 C6-C7-Si8=118.2652 C7-Si8-C9=110.0989 C7-Si8-C10=108.7887 C9-Si8-C10=105.1955 C7-Si8-C11=110.9283 C9-Si8-C11=110.485 C10-Si8-C11=111.183 C6-C7-Si12=110.2155 Si8-C7-Si12=117.9109 C7-Si12-C13=113.0263 C7-Si12-C14=109.6659 C13-Si12-C14=106.9061 C7-Si12-C15=108.4132 C13-Si12-C15=108.23 C14-Si12-C15=110.596 C2-N3-C16=121.1739 C4-N3-C16=119.4822 C2-C1-H17=117.8416 C6-C1-H17=121.0309 C1-C2-H18=121.4753 N3-C2-H18=116.9534 N3-C4-H19=116.6344 C5-C4-H19=122.0033 C4-C5-H20=118.2419 C6-C7-H21=103.9171 Si8-C7-H21=102.4982 Si12-C7-H21=100.9306 Si8-C9-H22=108.3803 Si8-C9-H23=115.6366 H22-C9-H23=106.5661 Si8-C9-H24=111.3016 H22-C9-H24=106.8334 H23-C9-H24=107.6829 Si8-C10-H25=108.6459 Si8-C10-H26=112.2382 H25-C10-H26=106.835 Si8-C10-H27=113.7313 H25-C10-H27=107.1439 H26-C10-H27=107.9076 Si8-C11-H28=110.0681 Si8-C11-H29=111.7525 H28-C11-H29=107.1281 Si8-C11-H30=113.2772 H28-C11-H30=107.0728 H29-C11-H30=107.2397 Si12-C13-H31=107.6868 Si12-C13-H32=113.6324 H31-C13-H32=107.015 Si12-C13-H33=112.8122 H31-C13-H33=107.1069 H32-C13-H33=108.2333 Si12-C14-H34=108.6271 Si12-C14-H35=112.3574 H34-C14-H35=106.7999 Si12-C14-H36=114.1877 H34-C14-H36=106.3169 H35-C14-H36=108.132 Si12-C15-H37=109.8068 Si12-C15-H38=113.4297 H37-C15-H38=107.1805 Si12-C15-H39=111.1847 H37-C15-H39=107.1788 H38-C15-H39=107.791 N3-C16-H40=109.0216 N3-C16-H41=108.8115 H40-C16-H41=109.6334 N3-C16-H42=109.0257 H40-C16-H42=110.6212 H41-C16-H42=109.6954 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.560121 -1.140316 0.346046 2 6 0 2.922078 -1.152340 0.461227 3 7 0 3.673057 -0.137616 0.011971 4 6 0 3.074268 0.918403 -0.573906 5 6 0 1.722149 0.980838 -0.708062 6 6 0 0.892326 -0.051134 -0.225142 7 6 0 -0.606869 -0.013134 -0.471541 8 14 0 -1.635535 -1.606342 -0.101898 9 6 0 -0.827756 -3.108474 -0.925956 10 6 0 -3.323323 -1.442196 -0.920936 11 6 0 -1.803485 -1.883354 1.753667 12 14 0 -1.344948 1.710532 0.104404 13 6 0 -3.197743 1.650962 0.411447 14 6 0 -1.051587 3.008980 -1.238432 15 6 0 -0.497355 2.214251 1.709875 16 6 0 5.162441 -0.160178 0.142177 17 1 0 1.021977 -1.975543 0.726160 18 1 0 3.437234 -1.976405 0.905924 19 1 0 3.715948 1.694899 -0.933205 20 1 0 1.302792 1.826927 -1.203170 21 1 0 -0.693096 0.077652 -1.563613 22 1 0 -1.566015 -3.906091 -0.984592 23 1 0 0.032913 -3.520876 -0.409672 24 1 0 -0.524462 -2.883880 -1.947197 25 1 0 -3.744893 -2.436898 -1.051523 26 1 0 -3.258947 -0.994554 -1.911179 27 1 0 -4.034934 -0.867486 -0.341355 28 1 0 -2.415117 -2.762652 1.946106 29 1 0 -2.288049 -1.042461 2.244489 30 1 0 -0.849825 -2.042156 2.252738 31 1 0 -3.501701 2.625419 0.791369 32 1 0 -3.492452 0.915078 1.152690 33 1 0 -3.768700 1.468842 -0.493642 34 1 0 -1.750496 3.829449 -1.087257 35 1 0 -1.235107 2.619568 -2.237969 36 1 0 -0.057624 3.447984 -1.223741 37 1 0 -0.933633 3.138627 2.082854 38 1 0 0.570080 2.384654 1.599868 39 1 0 -0.635795 1.459258 2.481373 40 1 0 5.602647 -0.079811 -0.839919 41 1 0 5.457502 -1.091966 0.596089 42 1 0 5.473534 0.663242 0.766707 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5544321 0.3053506 0.2302366 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1419.8354400867 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.66329377 A.U. after 10 cycles Convg = 0.8359D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000650150 0.010784794 -0.000792119 2 6 -0.000037205 -0.000097059 0.000004080 3 7 0.000092307 0.000032336 -0.000001973 4 6 0.000010749 0.000010410 -0.000007153 5 6 -0.000099183 0.000014029 -0.000029271 6 6 -0.001098575 -0.014292644 0.000845013 7 6 0.007169685 -0.001054440 0.000359828 8 14 -0.000217412 -0.000032075 0.000131256 9 6 0.000076189 0.000077838 0.000162590 10 6 0.000005992 -0.000046214 -0.000071311 11 6 -0.000014525 -0.000010865 -0.000005985 12 14 -0.004982435 0.004500539 -0.000553939 13 6 -0.000008087 0.000053044 -0.000007484 14 6 -0.000053855 -0.000041860 0.000078381 15 6 -0.000002595 0.000011931 -0.000018720 16 6 -0.000066590 -0.000012504 0.000002964 17 1 -0.000231519 -0.000139469 -0.000268766 18 1 -0.000010383 0.000030528 0.000004720 19 1 -0.000005442 -0.000018724 -0.000012738 20 1 0.000004818 -0.000000267 -0.000028475 21 1 0.000031901 -0.000026492 0.000037694 22 1 0.000023957 0.000024740 -0.000005836 23 1 0.000023387 0.000150580 0.000161129 24 1 0.000005377 -0.000011757 -0.000013551 25 1 0.000028262 0.000004493 0.000023610 26 1 0.000005834 0.000004368 -0.000024808 27 1 -0.000018243 -0.000012673 0.000006850 28 1 -0.000008186 0.000015118 0.000019859 29 1 0.000017829 0.000026452 0.000008609 30 1 -0.000001855 -0.000038400 0.000004491 31 1 0.000027350 -0.000013850 0.000017035 32 1 0.000021790 0.000029041 -0.000008879 33 1 -0.000002446 0.000037200 0.000026248 34 1 -0.000048456 0.000040685 -0.000028371 35 1 0.000030161 0.000003760 -0.000003605 36 1 -0.000001968 -0.000000895 -0.000008370 37 1 -0.000015260 0.000010009 -0.000007493 38 1 0.000016301 -0.000023083 -0.000001174 39 1 -0.000014080 0.000006393 0.000007983 40 1 0.000010650 0.000014650 -0.000004483 41 1 -0.000016479 -0.000001699 0.000008852 42 1 0.000002392 -0.000007968 -0.000006687 ------------------------------------------------------------------- Cartesian Forces: Max 0.014292644 RMS 0.001830033 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000070( 1) 3 N 2 -0.000098( 2) 1 -0.000503( 42) 4 C 3 -0.000040( 3) 2 -0.000594( 43) 1 0.000046( 82) 0 5 C 4 0.000054( 4) 3 -0.000296( 44) 2 0.000029( 83) 0 6 C 1 0.000071( 5) 2 0.000054( 45) 3 0.000320( 84) 0 7 C 6 -0.000413( 6) 1 -0.001505( 46) 2 0.000167( 85) 0 8 Si 7 -0.000163( 7) 6 -0.002590( 47) 1 0.000497( 86) 0 9 C 8 -0.000130( 8) 7 -0.001043( 48) 6 0.001099( 87) 0 10 C 8 0.000080( 9) 7 0.000043( 49) 6 0.000049( 88) 0 11 C 8 -0.000003( 10) 7 -0.000088( 50) 6 -0.000195( 89) 0 12 Si 7 0.000116( 11) 6 -0.000712( 51) 1 -0.023722( 90) 0 13 C 12 -0.000010( 12) 7 0.000449( 52) 6 0.000204( 91) 0 14 C 12 -0.000067( 13) 7 0.000041( 53) 6 -0.000081( 92) 0 15 C 12 -0.000004( 14) 7 -0.000022( 54) 6 -0.000014( 93) 0 16 C 3 0.000001( 15) 2 -0.000172( 55) 1 0.000024( 94) 0 17 H 1 0.000330( 16) 2 0.000261( 56) 3 -0.000249( 95) 0 18 H 2 0.000011( 17) 1 -0.000002( 57) 6 -0.000053( 96) 0 19 H 4 -0.000011( 18) 3 0.000015( 58) 2 0.000034( 97) 0 20 H 5 0.000017( 19) 4 0.000047( 59) 3 0.000000( 98) 0 21 H 7 0.000033( 20) 6 -0.000090( 60) 1 -0.000028( 99) 0 22 H 9 -0.000020( 21) 8 -0.000059( 61) 7 0.000006( 100) 0 23 H 9 0.000152( 22) 8 -0.000296( 62) 7 -0.000134( 101) 0 24 H 9 0.000010( 23) 8 -0.000005( 63) 7 -0.000030( 102) 0 25 H 10 -0.000033( 24) 8 -0.000013( 64) 7 -0.000029( 103) 0 26 H 10 0.000002( 25) 8 0.000050( 65) 7 -0.000017( 104) 0 27 H 10 -0.000018( 26) 8 0.000000( 66) 7 -0.000028( 105) 0 28 H 11 -0.000006( 27) 8 0.000042( 67) 7 0.000029( 106) 0 29 H 11 0.000025( 28) 8 0.000004( 68) 7 -0.000040( 107) 0 30 H 11 -0.000006( 29) 8 -0.000063( 69) 7 -0.000044( 108) 0 31 H 13 0.000003( 30) 12 -0.000052( 70) 7 0.000047( 109) 0 32 H 13 -0.000009( 31) 12 0.000033( 71) 7 0.000061( 110) 0 33 H 13 -0.000045( 32) 12 0.000000( 72) 7 -0.000013( 111) 0 34 H 14 0.000010( 33) 12 -0.000141( 73) 7 -0.000002( 112) 0 35 H 14 0.000000( 34) 12 0.000060( 74) 7 0.000019( 113) 0 36 H 14 -0.000009( 35) 12 0.000003( 75) 7 -0.000002( 114) 0 37 H 15 0.000001( 36) 12 0.000013( 76) 7 0.000036( 115) 0 38 H 15 0.000005( 37) 12 -0.000054( 77) 7 0.000018( 116) 0 39 H 15 0.000015( 38) 12 0.000013( 78) 7 0.000012( 117) 0 40 H 16 -0.000008( 39) 3 -0.000004( 79) 2 0.000032( 118) 0 41 H 16 0.000018( 40) 3 0.000006( 80) 2 0.000002( 119) 0 42 H 16 -0.000008( 41) 3 -0.000009( 81) 2 -0.000011( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.023722321 RMS 0.002192119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 10 out of a maximum of 130 on scan point 5 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 3 4 6 5 7 8 10 9 Trust test=-1.75D-02 RLast= 5.02D-02 DXMaxT set to 5.00D-02 Eigenvalues --- 0.00029 0.00197 0.00284 0.00317 0.00428 Eigenvalues --- 0.00492 0.00591 0.01400 0.03234 0.03618 Eigenvalues --- 0.04125 0.06356 0.07620 0.07728 0.07836 Eigenvalues --- 0.07885 0.07893 0.07996 0.08079 0.08157 Eigenvalues --- 0.08206 0.08423 0.08614 0.08757 0.09216 Eigenvalues --- 0.09740 0.10379 0.12109 0.12303 0.15670 Eigenvalues --- 0.16831 0.17368 0.17778 0.18323 0.18384 Eigenvalues --- 0.18610 0.19072 0.19524 0.19832 0.20046 Eigenvalues --- 0.20353 0.20520 0.20768 0.21762 0.22174 Eigenvalues --- 0.23033 0.23927 0.24265 0.25997 0.28230 Eigenvalues --- 0.29718 0.29994 0.30182 0.30293 0.31052 Eigenvalues --- 0.31106 0.31379 0.31678 0.31892 0.32327 Eigenvalues --- 0.32464 0.32608 0.32807 0.33393 0.33604 Eigenvalues --- 0.33730 0.33901 0.34125 0.34377 0.34919 Eigenvalues --- 0.35106 0.35148 0.35497 0.36398 0.37324 Eigenvalues --- 0.37640 0.38274 0.38306 0.38348 0.38397 Eigenvalues --- 0.38412 0.38473 0.38510 0.38518 0.38559 Eigenvalues --- 0.38603 0.38750 0.38843 0.39026 0.39176 Eigenvalues --- 0.39292 0.39419 0.39497 0.39728 0.40270 Eigenvalues --- 0.40686 0.40903 0.41157 0.41246 0.41318 Eigenvalues --- 0.41620 0.43689 0.44394 0.44568 0.47116 Eigenvalues --- 0.47404 0.48338 0.49140 0.51821 0.56115 Eigenvalues --- 0.57558 0.58568 0.61640 0.68408 0.72582 Eigenvalues --- 0.80447 2.04999 3.44542 24.158291000.00000 RFO step: Lambda=-5.73668648D-05. Quartic linear search produced a step of -0.50890. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.129 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.58301 -0.00007 -0.00009 -0.00008 -0.00017 2.58285 r2 2.53214 -0.00010 0.00020 -0.00008 0.00011 2.53225 r3 2.54726 -0.00004 -0.00003 -0.00008 -0.00011 2.54715 r4 2.57039 0.00005 0.00011 0.00004 0.00014 2.57053 r5 2.64462 0.00007 0.00004 0.00020 0.00024 2.64486 r6 2.87198 -0.00041 -0.00020 0.00009 -0.00011 2.87187 r7 3.65118 -0.00016 0.00021 0.00018 0.00039 3.65158 r8 3.57951 -0.00013 -0.00005 -0.00013 -0.00018 3.57933 r9 3.55871 0.00008 0.00005 0.00013 0.00018 3.55889 r10 3.55955 0.00000 -0.00004 0.00002 -0.00002 3.55952 r11 3.70670 0.00012 -0.00041 0.00027 -0.00014 3.70657 r12 3.55081 -0.00001 -0.00008 -0.00020 -0.00027 3.55054 r13 3.57315 -0.00007 -0.00023 0.00022 -0.00001 3.57314 r14 3.56036 0.00000 0.00006 -0.00012 -0.00005 3.56030 r15 2.82558 0.00000 0.00002 -0.00002 0.00000 2.82558 r16 2.01031 0.00033 0.00024 0.00009 0.00033 2.01063 r17 2.01964 0.00001 0.00000 0.00001 0.00002 2.01966 r18 2.02103 -0.00001 -0.00001 -0.00001 -0.00002 2.02101 r19 2.01489 0.00002 0.00017 -0.00033 -0.00016 2.01474 r20 2.07724 0.00003 0.00005 -0.00009 -0.00004 2.07720 r21 2.05682 -0.00002 -0.00002 0.00005 0.00004 2.05685 r22 2.05048 0.00015 0.00003 -0.00004 0.00000 2.05048 r23 2.05743 0.00001 0.00001 0.00003 0.00004 2.05747 r24 2.05642 -0.00003 -0.00007 0.00000 -0.00007 2.05635 r25 2.05721 0.00000 -0.00004 -0.00002 -0.00006 2.05715 r26 2.04632 -0.00002 0.00017 0.00000 0.00018 2.04650 r27 2.05650 -0.00001 -0.00002 0.00002 -0.00001 2.05649 r28 2.05521 0.00003 0.00003 -0.00001 0.00002 2.05523 r29 2.05603 -0.00001 0.00001 -0.00005 -0.00005 2.05599 r30 2.05824 0.00000 0.00001 -0.00002 -0.00001 2.05823 r31 2.05087 -0.00001 0.00005 0.00020 0.00025 2.05112 r32 2.05133 -0.00005 -0.00005 -0.00011 -0.00016 2.05116 r33 2.05668 0.00001 0.00006 0.00006 0.00012 2.05680 r34 2.05659 0.00000 -0.00006 0.00000 -0.00006 2.05653 r35 2.05355 -0.00001 0.00004 -0.00017 -0.00014 2.05342 r36 2.05618 0.00000 -0.00001 0.00001 0.00000 2.05618 r37 2.05325 0.00000 0.00006 0.00006 0.00013 2.05338 r38 2.05658 0.00001 -0.00001 -0.00019 -0.00020 2.05639 r39 2.03946 -0.00001 -0.00004 -0.00004 -0.00008 2.03938 r40 2.03646 0.00002 0.00001 0.00001 0.00003 2.03649 r41 2.03954 -0.00001 0.00003 0.00003 0.00006 2.03959 a1 2.12178 -0.00050 -0.00011 -0.00005 -0.00016 2.12162 a2 2.08293 -0.00059 0.00016 -0.00019 -0.00003 2.08290 a3 2.11813 -0.00030 -0.00005 0.00016 0.00012 2.11825 a4 2.11379 0.00005 -0.00023 0.00040 0.00017 2.11395 a5 2.16078 -0.00150 -0.00063 -0.00139 -0.00201 2.15876 a6 2.06412 -0.00259 -0.00229 -0.00088 -0.00316 2.06095 a7 1.92159 -0.00104 -0.00099 0.00038 -0.00061 1.92098 a8 1.89872 0.00004 0.00009 -0.00021 -0.00012 1.89860 a9 1.93606 -0.00009 -0.00011 0.00091 0.00080 1.93687 a10 1.92362 -0.00071 -0.00025 0.00105 0.00080 1.92442 a11 1.97268 0.00045 -0.00003 -0.00047 -0.00050 1.97218 a12 1.91403 0.00004 -0.00004 0.00108 0.00104 1.91507 a13 1.89217 -0.00002 -0.00037 0.00086 0.00049 1.89266 a14 2.11488 -0.00017 -0.00026 -0.00006 -0.00032 2.11456 a15 2.05672 0.00026 0.00038 -0.00005 0.00033 2.05705 a16 2.12014 0.00000 0.00015 -0.00006 0.00009 2.12023 a17 2.03565 0.00001 0.00002 0.00003 0.00004 2.03570 a18 2.06371 0.00005 0.00028 -0.00030 -0.00002 2.06369 a19 1.81370 -0.00009 -0.00022 0.00117 0.00095 1.81464 a20 1.89159 -0.00006 -0.00006 -0.00065 -0.00071 1.89088 a21 2.01824 -0.00030 -0.00047 0.00096 0.00049 2.01873 a22 1.94258 -0.00001 0.00027 -0.00044 -0.00017 1.94241 a23 1.89623 -0.00001 0.00039 0.00009 0.00048 1.89670 a24 1.95893 0.00005 0.00049 0.00017 0.00066 1.95958 a25 1.98499 0.00000 -0.00096 -0.00030 -0.00126 1.98372 a26 1.92105 0.00004 0.00040 -0.00074 -0.00033 1.92072 a27 1.95045 0.00000 0.00007 0.00000 0.00007 1.95052 a28 1.97706 -0.00006 -0.00047 0.00070 0.00022 1.97728 a29 1.87949 -0.00005 0.00002 -0.00011 -0.00009 1.87940 a30 1.98326 0.00003 -0.00012 -0.00028 -0.00040 1.98286 a31 1.96894 0.00000 0.00010 0.00031 0.00040 1.96935 a32 1.89590 -0.00014 -0.00089 -0.00039 -0.00128 1.89462 a33 1.96101 0.00006 0.00118 -0.00050 0.00067 1.96168 a34 1.99295 0.00000 -0.00060 0.00119 0.00060 1.99355 a35 1.91649 0.00001 0.00015 0.00003 0.00018 1.91667 a36 1.97972 -0.00005 -0.00048 -0.00107 -0.00156 1.97816 a37 1.94054 0.00001 0.00029 0.00113 0.00143 1.94197 a38 1.90279 0.00000 -0.00005 -0.00007 -0.00012 1.90266 a39 1.89912 0.00001 0.00002 0.00002 0.00003 1.89915 a40 1.90286 -0.00001 0.00004 0.00005 0.00009 1.90295 d1 -0.00586 0.00005 -0.00001 -0.00027 -0.00028 -0.00614 d2 0.01024 0.00003 0.00002 0.00017 0.00019 0.01043 d3 -0.02169 0.00032 0.00057 -0.00118 -0.00061 -0.02229 d4 3.06459 0.00017 -0.00015 -0.00006 -0.00021 3.06438 d6 5.41215 0.00110 0.00388 -0.00244 0.00144 5.41359 d7 3.40867 0.00005 0.00263 -0.00280 -0.00017 3.40850 d8 1.26892 -0.00020 0.00240 -0.00172 0.00068 1.26960 d10 3.49506 0.00020 -0.00020 -0.00639 -0.00659 3.48847 d11 1.41510 -0.00008 -0.00159 -0.00380 -0.00538 1.40972 d12 5.58916 -0.00001 -0.00031 -0.00447 -0.00479 5.58437 d13 3.14192 0.00002 -0.00119 -0.00080 -0.00199 3.13994 d14 3.14531 -0.00025 -0.00068 0.00045 -0.00022 3.14508 d15 3.12998 -0.00005 -0.00007 -0.00054 -0.00062 3.12937 d16 3.16138 0.00003 0.00034 0.00012 0.00046 3.16183 d17 3.17021 0.00000 0.00016 0.00020 0.00036 3.17057 d18 4.23108 -0.00003 0.00063 0.00180 0.00243 4.23351 d19 3.45880 0.00001 -0.00104 0.00228 0.00125 3.46004 d20 1.37279 -0.00013 -0.00101 0.00203 0.00102 1.37381 d21 5.50432 -0.00003 -0.00089 0.00134 0.00044 5.50476 d22 2.76466 -0.00003 -0.00266 -0.00004 -0.00270 2.76197 d23 0.70663 -0.00002 -0.00335 -0.00024 -0.00359 0.70304 d24 4.84546 -0.00003 -0.00297 -0.00018 -0.00315 4.84231 d25 3.10558 0.00003 -0.00176 0.00064 -0.00112 3.10446 d26 1.03031 -0.00004 -0.00225 0.00131 -0.00094 1.02936 d27 5.19699 -0.00004 -0.00187 0.00041 -0.00146 5.19553 d28 3.07344 0.00005 -0.00115 0.02195 0.02080 3.09423 d29 1.00792 0.00006 -0.00116 0.02206 0.02089 1.02881 d30 5.13248 -0.00001 -0.00113 0.02191 0.02078 5.15326 d31 2.78882 0.00000 -0.00098 0.01343 0.01245 2.80127 d32 0.73051 0.00002 -0.00113 0.01407 0.01294 0.74344 d33 4.85618 0.00000 -0.00179 0.01314 0.01134 4.86752 d34 3.20228 0.00004 0.00220 0.00156 0.00376 3.20604 d35 1.10991 0.00002 0.00251 0.00236 0.00486 1.11478 d36 5.26948 0.00001 0.00251 0.00245 0.00495 5.27444 d37 2.11876 0.00003 0.01332 0.01103 0.02435 2.14310 d38 6.31572 0.00000 0.01362 0.01128 0.02489 6.34062 d39 4.22815 -0.00001 0.01324 0.01094 0.02418 4.25234 d5 6.19856 0.00050 -0.00063 0.00342 0.00280 6.20136 d9 2.35619 -0.02372 0.00000 0.00000 0.00000 2.35619 Item Value Threshold Converged? Maximum Force 0.002590 0.002500 NO RMS Force 0.000342 0.001667 YES Maximum Displacement 0.024894 0.010000 NO RMS Displacement 0.005624 0.006667 YES Predicted change in Energy=-8.807638D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.366784( 1) 3 3 N 2 1.340011( 2) 1 121.560( 42) 4 4 C 3 1.347895( 3) 2 119.341( 43) 1 -0.352( 82) 0 5 5 C 4 1.360268( 4) 3 121.367( 44) 2 0.598( 83) 0 6 6 C 1 1.399599( 5) 2 121.121( 45) 3 -1.277( 84) 0 7 7 C 6 1.519726( 6) 1 123.688( 46) 2 175.576( 85) 0 8 8 Si 7 1.932332( 7) 6 118.084( 47) 1 355.312( 86) 0 9 9 C 8 1.894099( 8) 7 110.064( 48) 6 310.176( 87) 0 10 10 C 8 1.883282( 9) 7 108.782( 49) 6 195.293( 88) 0 11 11 C 8 1.883618( 10) 7 110.974( 50) 6 72.743( 89) 0 12 12 Si 7 1.961430( 11) 6 110.261( 51) 1 135.000( 90) 0 13 13 C 12 1.878865( 12) 7 112.997( 52) 6 199.874( 91) 0 14 14 C 12 1.890822( 13) 7 109.726( 53) 6 80.771( 92) 0 15 15 C 12 1.884032( 14) 7 108.441( 54) 6 319.961( 93) 0 16 16 C 3 1.495235( 15) 2 121.156( 55) 1 179.905( 94) 0 17 17 H 1 1.063981( 16) 2 117.860( 56) 3 180.200( 95) 0 18 18 H 2 1.068757( 17) 1 121.480( 57) 6 179.300( 96) 0 19 19 H 4 1.069473( 18) 3 116.637( 58) 2 181.160( 97) 0 20 20 H 5 1.066154( 19) 4 118.241( 59) 3 181.660( 98) 0 21 21 H 7 1.099206( 20) 6 103.971( 60) 1 242.562( 99) 0 22 22 H 9 1.088439( 21) 8 108.340( 61) 7 198.246(100) 0 23 23 H 9 1.085069( 22) 8 115.665( 62) 7 78.714(101) 0 24 24 H 9 1.088764( 23) 8 111.292( 63) 7 315.400(102) 0 25 25 H 10 1.088172( 24) 8 108.673( 64) 7 158.249(103) 0 26 26 H 10 1.088595( 25) 8 112.276( 65) 7 40.281(104) 0 27 27 H 10 1.082959( 26) 8 113.659( 66) 7 277.444(105) 0 28 28 H 11 1.088248( 27) 8 110.049( 67) 7 177.873(106) 0 29 29 H 11 1.087579( 28) 8 111.757( 68) 7 58.978(107) 0 30 30 H 11 1.087981( 29) 8 113.290( 69) 7 297.682(108) 0 31 31 H 13 1.089166( 30) 12 107.682( 70) 7 177.287(109) 0 32 32 H 13 1.085405( 31) 12 113.609( 71) 7 58.947(110) 0 33 33 H 13 1.085429( 32) 12 112.835( 72) 7 295.260(111) 0 34 34 H 14 1.088409( 33) 12 108.554( 73) 7 160.501(112) 0 35 35 H 14 1.088267( 34) 12 112.396( 74) 7 42.596(113) 0 36 36 H 14 1.086622( 35) 12 114.222( 75) 7 278.889(114) 0 37 37 H 15 1.088082( 36) 12 109.817( 76) 7 183.693(115) 0 38 38 H 15 1.086600( 37) 12 113.340( 77) 7 63.872(116) 0 39 39 H 15 1.088193( 38) 12 111.266( 78) 7 302.203(117) 0 40 40 H 16 1.079195( 39) 3 109.015( 79) 2 122.791(118) 0 41 41 H 16 1.077663( 40) 3 108.813( 80) 2 363.291(119) 0 42 42 H 16 1.079305( 41) 3 109.031( 81) 2 243.641(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.366784 3 7 0 1.141816 0.000000 2.068129 4 6 0 2.319568 -0.007216 1.412637 5 6 0 2.373446 -0.002387 0.053446 6 6 0 1.197872 0.026708 -0.723372 7 6 0 1.270048 -0.069253 -2.238347 8 14 0 -0.372013 -0.375946 -3.209677 9 6 0 -1.311565 -1.836174 -2.452984 10 6 0 0.052563 -0.913890 -4.963844 11 6 0 -1.450435 1.168395 -3.215498 12 14 0 2.518669 1.268229 -2.944956 13 6 0 2.245780 1.636887 -4.766976 14 6 0 4.293146 0.638102 -2.773561 15 6 0 2.289343 2.867963 -1.976536 16 6 0 1.131269 0.002120 3.563325 17 1 0 -0.940648 0.003285 -0.497218 18 1 0 -0.911410 -0.009177 1.924897 19 1 0 3.203279 -0.026256 2.014688 20 1 0 3.331284 -0.035726 -0.413587 21 1 0 1.831434 -0.996853 -2.419065 22 1 0 -2.036075 -2.192495 -3.182929 23 1 0 -1.866631 -1.618781 -1.546332 24 1 0 -0.643121 -2.668828 -2.240200 25 1 0 -0.800014 -1.446026 -5.381053 26 1 0 0.897213 -1.600047 -4.992006 27 1 0 0.271324 -0.088922 -5.630456 28 1 0 -2.352782 0.991126 -3.797417 29 1 0 -0.939200 2.015379 -3.667257 30 1 0 -1.767161 1.475648 -2.221022 31 1 0 2.946938 2.419053 -5.054860 32 1 0 1.249608 2.004689 -4.991624 33 1 0 2.443505 0.780728 -5.404199 34 1 0 4.927338 1.198690 -3.457794 35 1 0 4.388461 -0.411482 -3.044881 36 1 0 4.720080 0.771977 -1.783332 37 1 0 2.925776 3.645909 -2.393278 38 1 0 2.544059 2.774533 -0.924352 39 1 0 1.262979 3.223967 -2.039802 40 1 0 1.680604 -0.855581 3.920035 41 1 0 0.110388 -0.055068 3.903746 42 1 0 1.582583 0.916460 3.917158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366784 0.000000 3 N 2.362393 1.340011 0.000000 4 C 2.715878 2.320033 1.347895 0.000000 5 C 2.374049 2.712583 2.361327 1.360268 0.000000 6 C 1.399599 2.409224 2.792191 2.412859 1.409350 7 C 2.574494 3.822929 4.308941 3.799346 2.544459 8 Si 3.252961 4.606921 5.503476 5.361563 4.280778 9 C 3.332997 4.436480 5.461783 5.610102 4.819156 10 C 5.047544 6.396468 7.174281 6.827949 5.602725 11 C 3.715957 4.946333 6.000135 6.083964 5.165151 12 Si 4.077360 5.152009 5.351182 4.544780 3.259750 13 C 5.517879 6.733939 7.114548 6.395009 5.093131 14 C 5.150817 5.998394 5.812057 4.672869 3.476699 15 C 4.168092 4.964281 5.089336 4.444554 3.516647 16 C 3.738590 2.470742 1.495235 2.457152 3.723208 17 H 1.063981 2.087902 3.304190 3.778448 3.359537 18 H 2.129784 1.068757 2.058237 3.271335 3.780563 19 H 3.784264 3.268251 2.062323 1.069473 2.129710 20 H 3.357050 3.777360 3.309677 2.087936 1.066154 21 H 3.193703 4.322096 4.648031 3.987430 2.719568 22 H 4.368487 5.445413 6.517640 6.698232 5.891907 23 H 2.914774 3.819818 4.973483 5.373724 4.811473 24 H 3.543267 4.532833 5.373112 5.404158 4.633615 25 H 5.629098 6.947252 7.832752 7.612897 6.456680 26 H 5.318390 6.618108 7.243306 6.751272 5.494394 27 H 5.637691 7.003063 7.748153 7.335336 6.060788 28 H 4.575838 5.760805 6.899215 7.069103 6.176847 29 H 4.288662 5.503218 6.425498 6.365201 5.374814 30 H 3.198958 4.262950 5.388552 5.666015 4.949992 31 H 6.331498 7.468183 7.736100 6.936057 5.682169 32 H 5.522374 6.783042 7.339653 6.797584 5.544736 33 H 5.982108 7.240612 7.624933 6.863343 5.513987 34 H 6.137741 6.999434 6.804620 5.654713 4.504859 35 H 5.357164 6.236240 6.070658 4.930843 3.718504 36 H 5.104447 5.726983 5.313536 4.072324 3.078974 37 H 5.251724 5.999240 6.031527 5.310161 4.427368 38 H 3.876171 4.406765 4.315004 3.640061 2.948980 39 H 4.018691 4.857356 5.223384 4.845231 4.003022 40 H 4.350072 3.174200 2.109946 2.723058 4.019762 41 H 3.905695 2.539960 2.106269 3.329924 4.466433 42 H 4.323031 3.138292 2.110233 2.769286 4.049446 6 7 8 9 10 6 C 0.000000 7 C 1.519726 0.000000 8 Si 2.967892 1.932332 0.000000 9 C 3.571997 3.135731 1.894099 0.000000 10 C 4.492000 3.102260 1.883282 3.002644 0.000000 11 C 3.811518 3.144459 1.883618 3.102926 3.106707 12 Si 2.867284 1.961430 3.336080 4.954801 3.862542 13 C 4.476776 3.202644 3.650961 5.483742 3.369781 14 C 3.762685 3.150543 4.793975 6.134949 5.018821 15 C 3.291573 3.120055 4.373373 5.943269 5.313154 16 C 4.287285 5.803771 6.948118 6.748535 8.643800 17 H 2.150573 2.814955 2.797248 2.710389 4.666736 18 H 3.385806 4.700529 5.175839 4.760659 7.014449 19 H 3.394324 4.671995 6.340267 6.604522 7.708100 20 H 2.156691 2.753102 4.652771 5.381152 5.676797 21 H 2.079532 1.099206 2.421935 3.253314 3.105988 22 H 4.629546 4.041144 2.463670 1.088439 3.028018 23 H 3.574364 3.566326 2.558366 1.085069 3.982406 24 H 3.599435 3.227694 2.504135 1.088764 3.313913 25 H 5.277735 4.007151 2.458278 2.997915 1.088172 26 H 4.577987 3.172535 2.507201 3.373587 1.088595 27 H 4.995131 3.536134 2.521198 3.956610 1.082959 28 H 4.794476 4.084116 2.477453 3.299282 3.282579 29 H 4.145883 3.356821 2.499903 4.055561 3.353409 30 H 3.624059 3.407589 2.520373 3.351051 4.067476 31 H 5.248269 4.115382 4.715098 6.558320 4.415224 32 H 4.704579 3.447055 3.387095 5.268447 3.154647 33 H 4.902070 3.481678 3.752461 5.445953 2.963486 34 H 4.770695 4.058386 5.533910 7.010275 5.522193 35 H 3.970047 3.239153 4.763458 5.905116 4.768108 36 H 3.752984 3.580143 5.411247 6.605424 5.894363 37 H 4.344290 4.070364 5.264716 6.929059 5.971175 38 H 3.066457 3.381835 4.863301 6.201707 6.010783 39 H 3.458279 3.299207 4.123249 5.692454 5.209318 40 H 4.751073 6.221941 7.434789 7.108446 9.032011 41 H 4.753897 6.250626 7.136979 6.752948 8.909269 42 H 4.740694 6.241759 7.502168 7.518762 9.195832 11 12 13 14 15 11 C 0.000000 12 Si 3.979566 0.000000 13 C 4.035911 1.878865 0.000000 14 C 5.784915 1.890822 3.027042 0.000000 15 C 4.290629 1.884032 3.050246 3.102057 0.000000 16 C 7.346961 6.773894 8.562039 7.110419 6.343835 17 H 3.001068 4.422486 5.572506 5.742590 4.563727 18 H 5.301026 6.092017 7.580141 7.041440 5.808952 19 H 7.102048 5.171310 7.047965 4.955452 5.014144 20 H 5.671459 2.961161 4.788314 2.636038 3.458303 21 H 4.011641 2.424758 3.552598 2.976369 3.916926 22 H 3.411688 5.725289 5.958830 6.945423 6.765564 23 H 3.275314 5.433399 6.154985 6.674014 6.130910 24 H 4.040698 5.098433 5.767975 5.965483 6.270958 25 H 3.456570 4.931065 4.377020 6.089572 6.304392 26 H 4.041250 3.878988 3.513832 4.632837 5.567244 27 H 3.221385 3.755573 2.760886 4.986529 5.115340 28 H 1.088248 4.953232 4.743820 6.733593 5.327987 29 H 1.087579 3.610652 3.390684 5.483888 3.742850 30 H 1.087981 4.351487 4.755163 6.142809 4.295758 31 H 4.927909 2.441209 1.089166 3.191926 3.179627 32 H 3.338300 2.518281 1.085405 4.006307 3.304096 33 H 4.483689 2.508223 1.085429 3.218970 4.016116 34 H 6.382446 2.463641 3.016078 1.088409 3.455375 35 H 6.051267 2.515460 3.428193 1.088267 4.037625 36 H 6.346928 2.538079 3.971442 1.086622 3.215426 37 H 5.095620 2.474560 3.183238 3.325842 1.088082 38 H 4.876988 2.520404 4.018577 3.323134 1.086600 39 H 3.601424 2.494187 3.304875 4.050557 1.088193 40 H 8.050821 7.234710 9.055164 7.338984 7.000349 41 H 7.390309 7.379408 9.088676 7.909639 6.918791 42 H 7.754834 6.934595 8.739166 7.224289 6.248480 16 17 18 19 20 16 C 0.000000 17 H 4.558602 0.000000 18 H 2.618609 2.422323 0.000000 19 H 2.586949 4.845893 4.115704 0.000000 20 H 4.545033 4.272930 4.844550 2.431664 0.000000 21 H 6.105503 3.518268 5.231510 4.741538 2.682398 22 H 7.769192 3.637919 5.667595 7.691466 6.413225 23 H 6.141931 2.142238 3.943691 6.396951 5.550450 24 H 6.630484 3.204168 4.949116 6.315223 5.105451 25 H 9.264388 5.096286 7.446734 8.528721 6.613040 26 H 8.707204 5.113857 7.324311 7.542448 5.416062 27 H 9.234360 5.275179 7.647782 8.188316 6.048299 28 H 8.203491 3.723072 5.985234 8.104656 6.694277 29 H 7.785972 3.754686 5.947418 7.322083 5.747211 30 H 6.635575 2.412981 4.486163 6.700912 5.616513 31 H 9.132980 6.459207 8.336675 7.484901 5.264511 32 H 8.787004 5.385400 7.520899 7.551819 5.427255 33 H 9.096410 6.011270 8.099077 7.501223 5.134292 34 H 8.070814 6.680365 8.032639 5.866935 3.652173 35 H 7.378939 5.921320 7.276618 5.210786 2.860511 36 H 6.485290 5.855666 6.787845 4.166871 2.111241 37 H 7.209617 5.640301 6.835956 5.743864 4.199769 38 H 5.460906 4.472745 5.273285 4.113022 2.962797 39 H 6.464726 4.196229 5.558780 5.546855 4.189041 40 H 1.079195 5.207758 3.378686 2.576174 4.709266 41 H 1.077663 4.525104 2.227560 3.624273 5.386457 42 H 1.079305 5.165975 3.323539 2.671097 4.766546 21 22 23 24 25 21 H 0.000000 22 H 4.119548 0.000000 23 H 3.850213 1.742501 0.000000 24 H 2.991808 1.748128 1.755285 0.000000 25 H 3.987436 2.629983 3.984043 3.374140 0.000000 26 H 2.802970 3.496846 4.417222 3.329769 1.748044 27 H 3.683927 3.967304 4.857097 4.357289 1.746911 28 H 4.833175 3.257813 3.480710 4.329334 3.295255 29 H 4.278777 4.375376 4.308778 4.905706 3.864945 30 H 4.370625 3.801691 3.168689 4.294242 4.411049 31 H 4.456476 7.042792 7.196132 6.833547 5.393041 32 H 3.995727 5.628806 5.891563 5.744086 4.032374 33 H 3.527811 5.817279 6.262431 5.606923 3.934385 34 H 3.934970 7.750149 7.599332 6.889865 6.595150 35 H 2.696793 6.668263 6.544417 5.573145 5.783447 36 H 3.446330 7.509500 7.011180 6.388410 6.952306 37 H 4.770062 7.702628 7.169480 7.255092 6.981126 38 H 4.118902 7.123915 6.256377 6.443582 6.989859 39 H 4.275781 6.444266 5.787070 6.196645 6.101536 40 H 6.342468 8.127309 6.560985 6.829060 9.644291 41 H 6.620189 7.706936 6.004761 6.719196 9.432449 42 H 6.623474 8.554035 6.940767 7.464656 9.885081 26 27 28 29 30 26 H 0.000000 27 H 1.755806 0.000000 28 H 4.324777 3.378235 0.000000 29 H 4.265991 3.122115 1.750500 0.000000 30 H 4.923124 4.269373 1.750067 1.751692 0.000000 31 H 4.512039 3.712164 5.630912 4.146138 5.580625 32 H 3.621921 2.397573 3.928188 2.558309 4.130014 33 H 2.868626 2.350714 5.062647 3.998003 5.324025 34 H 5.140880 5.296874 7.290993 5.926814 6.813416 35 H 4.170468 4.872378 6.926614 5.887357 6.490893 36 H 5.525975 5.944152 7.357305 6.092837 6.539955 37 H 6.195847 5.610205 6.073109 4.384027 5.173332 38 H 6.196359 5.959204 5.950974 4.498103 4.685624 39 H 5.667487 4.985119 4.598752 2.993140 3.503029 40 H 8.977328 9.684303 8.901550 8.524833 7.418511 41 H 9.063138 9.535621 8.152891 7.918868 6.586430 42 H 9.283089 9.689537 8.660678 8.067859 7.015036 31 32 33 34 35 31 H 0.000000 32 H 1.748320 0.000000 33 H 1.749169 1.758889 0.000000 34 H 2.821682 4.065461 3.183176 0.000000 35 H 3.758980 4.413626 3.281859 1.747438 0.000000 36 H 4.069371 4.884352 4.277095 1.740363 1.761264 37 H 2.930809 3.500649 4.184195 3.335915 4.361933 38 H 4.165305 4.337161 4.904528 3.818591 4.248430 39 H 3.546008 3.193755 4.322294 4.420405 4.898501 40 H 9.637197 9.369343 9.497414 8.318274 7.485972 41 H 9.717197 9.201524 9.632229 8.886349 8.167764 42 H 9.198714 8.981176 9.362013 8.102898 7.622753 36 37 38 39 40 36 H 0.000000 37 H 3.442535 0.000000 38 H 3.079472 1.750071 0.000000 39 H 4.246125 1.751534 1.757095 0.000000 40 H 6.664515 7.853139 6.114849 7.234417 0.000000 41 H 7.367233 7.827909 6.102453 6.885224 1.762574 42 H 6.508482 7.005403 5.274191 6.396257 1.774752 41 42 41 H 0.000000 42 H 1.763918 0.000000 Interatomic angles: C1-C2-N3=121.5598 C2-N3-C4=119.3412 N3-C4-C5=121.3666 C2-C1-C6=121.1207 C1-C6-C7=123.688 C6-C7-Si8=118.0839 C7-Si8-C9=110.064 C7-Si8-C10=108.7819 C9-Si8-C10=105.2915 C7-Si8-C11=110.9742 C9-Si8-C11=110.4452 C10-Si8-C11=111.124 C6-C7-Si12=110.2613 Si8-C7-Si12=117.911 C7-Si12-C13=112.9974 C7-Si12-C14=109.7257 C13-Si12-C14=106.8338 C7-Si12-C15=108.4414 C13-Si12-C15=108.3113 C14-Si12-C15=110.5244 C2-N3-C16=121.1556 C4-N3-C16=119.5028 C2-C1-H17=117.8604 C6-C1-H17=121.0021 C1-C2-H18=121.4804 N3-C2-H18=116.9575 N3-C4-H19=116.6369 C5-C4-H19=121.994 C4-C5-H20=118.2409 C6-C7-H21=103.9712 Si8-C7-H21=102.5575 Si12-C7-H21=101.0164 Si8-C9-H22=108.3395 Si8-C9-H23=115.6647 H22-C9-H23=106.5853 Si8-C9-H24=111.292 H22-C9-H24=106.8204 H23-C9-H24=107.6971 Si8-C10-H25=108.6731 Si8-C10-H26=112.2758 H25-C10-H26=106.8439 Si8-C10-H27=113.659 H25-C10-H27=107.1447 H26-C10-H27=107.9084 Si8-C11-H28=110.049 Si8-C11-H29=111.7565 H28-C11-H29=107.1281 Si8-C11-H30=113.29 H28-C11-H30=107.0611 H29-C11-H30=107.253 Si12-C13-H31=107.6815 Si12-C13-H32=113.6094 H31-C13-H32=107.0244 Si12-C13-H33=112.8352 H31-C13-H33=107.0979 H32-C13-H33=108.238 Si12-C14-H34=108.5539 Si12-C14-H35=112.396 H34-C14-H35=106.7968 Si12-C14-H36=114.2218 H34-C14-H36=106.2899 H35-C14-H36=108.1563 Si12-C15-H37=109.8169 Si12-C15-H38=113.3404 H37-C15-H38=107.1718 Si12-C15-H39=111.2665 H37-C15-H39=107.1879 H38-C15-H39=107.7896 N3-C16-H40=109.0146 N3-C16-H41=108.8134 H40-C16-H41=109.61 N3-C16-H42=109.0308 H40-C16-H42=110.6144 H41-C16-H42=109.7256 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.559604 -1.136325 0.341997 2 6 0 2.921352 -1.147891 0.458636 3 7 0 3.672188 -0.131889 0.011853 4 6 0 3.073350 0.924539 -0.573103 5 6 0 1.721272 0.986415 -0.708692 6 6 0 0.891588 -0.046186 -0.227415 7 6 0 -0.607545 -0.011563 -0.474333 8 14 0 -1.627913 -1.609779 -0.102227 9 6 0 -0.810809 -3.108303 -0.923431 10 6 0 -3.317186 -1.454841 -0.920212 11 6 0 -1.795052 -1.886203 1.753486 12 14 0 -1.351738 1.708416 0.104508 13 6 0 -3.206265 1.644005 0.398982 14 6 0 -1.054283 3.014124 -1.230354 15 6 0 -0.513523 2.208400 1.716024 16 6 0 5.161242 -0.153036 0.146021 17 1 0 1.021079 -1.972542 0.719870 18 1 0 3.436509 -1.972427 0.902478 19 1 0 3.714868 1.701883 -0.930821 20 1 0 1.302065 1.832774 -1.203291 21 1 0 -0.694628 0.078733 -1.566357 22 1 0 -1.545231 -3.909477 -0.982126 23 1 0 0.051399 -3.515815 -0.405836 24 1 0 -0.507853 -2.883176 -1.944677 25 1 0 -3.733096 -2.451690 -1.052238 26 1 0 -3.256891 -1.004636 -1.909514 27 1 0 -4.031278 -0.885499 -0.338214 28 1 0 -2.403106 -2.767944 1.946065 29 1 0 -2.283342 -1.047094 2.243687 30 1 0 -0.840998 -2.041067 2.252987 31 1 0 -3.517914 2.622804 0.761073 32 1 0 -3.502229 0.918350 1.149937 33 1 0 -3.769945 1.444545 -0.506909 34 1 0 -1.747785 3.837526 -1.070042 35 1 0 -1.244032 2.633649 -2.232131 36 1 0 -0.057954 3.447558 -1.215853 37 1 0 -0.956202 3.128478 2.092074 38 1 0 0.553186 2.385803 1.609448 39 1 0 -0.649220 1.449097 2.483624 40 1 0 5.603981 -0.046900 -0.832436 41 1 0 5.458003 -1.095119 0.577030 42 1 0 5.467951 0.655666 0.791646 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5542583 0.3055819 0.2302820 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1419.9403935387 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.66329776 A.U. after 10 cycles Convg = 0.8614D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000725339 0.011021306 -0.000748086 2 6 -0.000051363 -0.000094839 -0.000026998 3 7 0.000102352 0.000005758 -0.000006808 4 6 -0.000011358 -0.000009944 0.000046108 5 6 -0.000047098 0.000181334 -0.000142924 6 6 -0.001306375 -0.014554219 0.000964782 7 6 0.007032884 -0.000832130 0.000346498 8 14 -0.000025869 -0.000012259 -0.000077871 9 6 0.000040816 -0.000080828 -0.000057762 10 6 -0.000052920 -0.000050664 -0.000029536 11 6 0.000014507 0.000001083 0.000038913 12 14 -0.004906097 0.004371755 -0.000499152 13 6 -0.000042742 0.000059536 -0.000016575 14 6 -0.000039747 0.000046088 0.000051458 15 6 0.000043974 -0.000053511 0.000039229 16 6 -0.000027485 0.000000184 0.000003585 17 1 -0.000004910 -0.000056366 0.000009364 18 1 0.000001056 0.000019538 0.000010636 19 1 -0.000003152 -0.000018001 -0.000004903 20 1 0.000040762 -0.000004006 -0.000050731 21 1 0.000062745 0.000013718 0.000040280 22 1 -0.000007902 -0.000002199 0.000033995 23 1 0.000001286 0.000063579 0.000020322 24 1 -0.000014643 -0.000008376 0.000023786 25 1 0.000008331 -0.000007367 0.000010753 26 1 0.000000583 0.000006812 -0.000012384 27 1 -0.000039023 -0.000040553 0.000019990 28 1 -0.000004266 0.000004814 -0.000002869 29 1 0.000024123 0.000027927 0.000007721 30 1 0.000013633 -0.000000546 0.000009327 31 1 -0.000031134 0.000035509 0.000027696 32 1 0.000014264 -0.000035338 -0.000000951 33 1 0.000060732 0.000049764 -0.000000803 34 1 -0.000043366 0.000000529 -0.000040732 35 1 -0.000015871 -0.000012149 0.000032024 36 1 0.000009820 -0.000033799 -0.000002109 37 1 -0.000017389 0.000002784 -0.000013419 38 1 0.000004501 -0.000002651 0.000026007 39 1 -0.000055412 -0.000005100 -0.000025428 40 1 0.000003437 0.000006413 -0.000001623 41 1 -0.000008074 0.000001084 0.000002559 42 1 0.000001726 -0.000004672 -0.000003368 ------------------------------------------------------------------- Cartesian Forces: Max 0.014554219 RMS 0.001849276 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000174( 1) 3 N 2 -0.000039( 2) 1 -0.000792( 42) 4 C 3 0.000055( 3) 2 -0.000462( 43) 1 0.000728( 82) 0 5 C 4 0.000194( 4) 3 -0.000096( 44) 2 0.000389( 83) 0 6 C 1 -0.000058( 5) 2 -0.000832( 45) 3 0.000759( 84) 0 7 C 6 -0.000073( 6) 1 0.000311( 46) 2 0.000231( 85) 0 8 Si 7 0.000059( 7) 6 -0.000663( 47) 1 -0.000023( 86) 0 9 C 8 0.000020( 8) 7 -0.000153( 48) 6 0.000133( 87) 0 10 C 8 0.000018( 9) 7 0.000365( 49) 6 0.000251( 88) 0 11 C 8 0.000000( 10) 7 -0.000324( 50) 6 -0.000072( 89) 0 12 Si 7 -0.000026( 11) 6 -0.000895( 51) 1 -0.023530( 90) 0 13 C 12 0.000012( 12) 7 0.000335( 52) 6 0.000168( 91) 0 14 C 12 -0.000080( 13) 7 -0.000131( 53) 6 -0.000045( 92) 0 15 C 12 -0.000033( 14) 7 -0.000235( 54) 6 0.000000( 93) 0 16 C 3 0.000001( 15) 2 -0.000078( 55) 1 -0.000011( 94) 0 17 H 1 0.000000( 16) 2 -0.000021( 56) 3 -0.000100( 95) 0 18 H 2 0.000004( 17) 1 0.000020( 57) 6 -0.000034( 96) 0 19 H 4 -0.000005( 18) 3 0.000004( 58) 2 0.000033( 97) 0 20 H 5 0.000059( 19) 4 0.000056( 59) 3 0.000005( 98) 0 21 H 7 0.000014( 20) 6 -0.000089( 60) 1 -0.000123( 99) 0 22 H 9 -0.000017( 21) 8 0.000053( 61) 7 -0.000032( 100) 0 23 H 9 0.000029( 22) 8 -0.000123( 62) 7 0.000005( 101) 0 24 H 9 0.000002( 23) 8 0.000050( 63) 7 0.000031( 102) 0 25 H 10 -0.000007( 24) 8 -0.000008( 64) 7 -0.000026( 103) 0 26 H 10 -0.000004( 25) 8 0.000025( 65) 7 -0.000013( 104) 0 27 H 10 -0.000051( 26) 8 0.000010( 66) 7 -0.000057( 105) 0 28 H 11 0.000004( 27) 8 0.000011( 67) 7 -0.000004( 106) 0 29 H 11 0.000030( 28) 8 -0.000004( 68) 7 -0.000044( 107) 0 30 H 11 0.000004( 29) 8 -0.000022( 69) 7 0.000022( 108) 0 31 H 13 -0.000002( 30) 12 -0.000032( 70) 7 -0.000103( 109) 0 32 H 13 -0.000025( 31) 12 0.000004( 71) 7 -0.000054( 110) 0 33 H 13 -0.000028( 32) 12 0.000028( 72) 7 -0.000137( 111) 0 34 H 14 0.000001( 33) 12 -0.000097( 73) 7 -0.000071( 112) 0 35 H 14 0.000002( 34) 12 -0.000020( 74) 7 -0.000069( 113) 0 36 H 14 -0.000002( 35) 12 0.000048( 75) 7 0.000049( 114) 0 37 H 15 -0.000003( 36) 12 -0.000003( 76) 7 0.000042( 115) 0 38 H 15 0.000026( 37) 12 0.000000( 77) 7 -0.000003( 116) 0 39 H 15 0.000052( 38) 12 -0.000065( 78) 7 -0.000010( 117) 0 40 H 16 -0.000004( 39) 3 -0.000001( 79) 2 0.000012( 118) 0 41 H 16 0.000008( 40) 3 0.000000( 80) 2 -0.000003( 119) 0 42 H 16 -0.000004( 41) 3 -0.000004( 81) 2 -0.000007( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.023529965 RMS 0.002157663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 11 out of a maximum of 130 on scan point 5 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 3 4 6 5 7 8 10 9 11 Trust test= 4.03D-01 RLast= 5.03D-02 DXMaxT set to 5.00D-02 Eigenvalues --- -0.00029 0.00109 0.00278 0.00362 0.00424 Eigenvalues --- 0.00482 0.00693 0.01346 0.03247 0.03617 Eigenvalues --- 0.04125 0.06377 0.07621 0.07727 0.07835 Eigenvalues --- 0.07879 0.07897 0.07999 0.08080 0.08153 Eigenvalues --- 0.08207 0.08422 0.08607 0.08759 0.09212 Eigenvalues --- 0.09750 0.10382 0.12107 0.12308 0.15668 Eigenvalues --- 0.16829 0.17368 0.17778 0.18323 0.18390 Eigenvalues --- 0.18612 0.19074 0.19525 0.19832 0.20044 Eigenvalues --- 0.20353 0.20520 0.20777 0.21762 0.22180 Eigenvalues --- 0.23033 0.23944 0.24267 0.26004 0.28232 Eigenvalues --- 0.29719 0.29995 0.30182 0.30295 0.31054 Eigenvalues --- 0.31106 0.31380 0.31679 0.31894 0.32328 Eigenvalues --- 0.32464 0.32609 0.32811 0.33396 0.33608 Eigenvalues --- 0.33730 0.33913 0.34125 0.34377 0.34923 Eigenvalues --- 0.35107 0.35149 0.35514 0.36398 0.37325 Eigenvalues --- 0.37640 0.38275 0.38306 0.38348 0.38396 Eigenvalues --- 0.38412 0.38473 0.38510 0.38518 0.38559 Eigenvalues --- 0.38603 0.38750 0.38843 0.39027 0.39177 Eigenvalues --- 0.39292 0.39421 0.39497 0.39732 0.40276 Eigenvalues --- 0.40688 0.40905 0.41158 0.41246 0.41318 Eigenvalues --- 0.41620 0.43691 0.44419 0.44569 0.47153 Eigenvalues --- 0.47441 0.48350 0.49146 0.51822 0.56131 Eigenvalues --- 0.57663 0.58678 0.61652 0.68799 0.73048 Eigenvalues --- 0.80534 2.05154 3.44660 24.158361000.00000 RFO step: Lambda=-2.86605695D-04. Quartic linear search produced a step of -0.41452. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.58285 -0.00017 0.00000 -0.00003 -0.00003 2.58282 r2 2.53225 -0.00004 0.00011 -0.00003 0.00008 2.53233 r3 2.54715 0.00006 0.00002 0.00000 0.00003 2.54718 r4 2.57053 0.00019 0.00003 -0.00002 0.00000 2.57054 r5 2.64486 -0.00006 -0.00007 0.00008 0.00001 2.64487 r6 2.87187 -0.00007 -0.00012 -0.00007 -0.00019 2.87168 r7 3.65158 0.00006 0.00001 -0.00014 -0.00013 3.65145 r8 3.57933 0.00002 0.00003 -0.00034 -0.00030 3.57903 r9 3.55889 0.00002 -0.00003 -0.00018 -0.00021 3.55868 r10 3.55952 0.00000 -0.00002 0.00004 0.00002 3.55954 r11 3.70657 -0.00003 -0.00027 0.00017 -0.00011 3.70646 r12 3.55054 0.00001 0.00005 0.00001 0.00006 3.55060 r13 3.57314 -0.00008 -0.00018 0.00035 0.00017 3.57330 r14 3.56030 -0.00003 0.00007 0.00007 0.00014 3.56045 r15 2.82558 0.00000 0.00002 -0.00002 0.00000 2.82559 r16 2.01063 0.00000 0.00006 0.00009 0.00015 2.01078 r17 2.01966 0.00000 0.00000 0.00001 0.00001 2.01967 r18 2.02101 -0.00001 0.00000 -0.00001 -0.00002 2.02099 r19 2.01474 0.00006 0.00021 -0.00002 0.00018 2.01492 r20 2.07720 0.00001 0.00006 -0.00006 0.00000 2.07720 r21 2.05685 -0.00002 -0.00003 0.00009 0.00006 2.05691 r22 2.05048 0.00003 0.00003 -0.00013 -0.00010 2.05038 r23 2.05747 0.00000 -0.00001 0.00003 0.00002 2.05749 r24 2.05635 -0.00001 -0.00003 0.00007 0.00004 2.05639 r25 2.05715 0.00000 -0.00001 0.00004 0.00004 2.05718 r26 2.04650 -0.00005 0.00007 -0.00012 -0.00005 2.04644 r27 2.05649 0.00000 -0.00002 -0.00001 -0.00002 2.05647 r28 2.05523 0.00003 0.00002 -0.00002 0.00000 2.05523 r29 2.05599 0.00000 0.00002 -0.00001 0.00001 2.05600 r30 2.05823 0.00000 0.00001 -0.00001 0.00000 2.05823 r31 2.05112 -0.00002 -0.00006 0.00001 -0.00005 2.05107 r32 2.05116 -0.00003 0.00003 0.00004 0.00007 2.05124 r33 2.05680 0.00000 0.00000 -0.00004 -0.00004 2.05676 r34 2.05653 0.00000 -0.00002 -0.00004 -0.00006 2.05646 r35 2.05342 0.00000 0.00009 0.00014 0.00023 2.05365 r36 2.05618 0.00000 -0.00001 0.00002 0.00001 2.05619 r37 2.05338 0.00003 0.00000 -0.00005 -0.00005 2.05333 r38 2.05639 0.00005 0.00007 -0.00007 0.00000 2.05639 r39 2.03938 0.00000 0.00000 -0.00006 -0.00006 2.03932 r40 2.03649 0.00001 0.00000 0.00002 0.00002 2.03650 r41 2.03959 0.00000 0.00000 0.00005 0.00005 2.03964 a1 2.12162 -0.00079 -0.00002 -0.00003 -0.00005 2.12157 a2 2.08290 -0.00046 0.00014 -0.00006 0.00009 2.08298 a3 2.11825 -0.00010 -0.00009 0.00005 -0.00003 2.11821 a4 2.11395 -0.00083 -0.00026 0.00014 -0.00012 2.11384 a5 2.15876 0.00031 0.00033 -0.00042 -0.00010 2.15866 a6 2.06095 -0.00066 -0.00055 0.00020 -0.00036 2.06060 a7 1.92098 -0.00015 -0.00055 0.00037 -0.00019 1.92079 a8 1.89860 0.00037 0.00013 -0.00001 0.00012 1.89872 a9 1.93687 -0.00032 -0.00042 0.00035 -0.00007 1.93680 a10 1.92442 -0.00089 -0.00054 0.00017 -0.00036 1.92406 a11 1.97218 0.00034 0.00018 -0.00009 0.00010 1.97227 a12 1.91507 -0.00013 -0.00046 -0.00089 -0.00136 1.91372 a13 1.89266 -0.00023 -0.00050 0.00077 0.00027 1.89293 a14 2.11456 -0.00008 -0.00008 -0.00014 -0.00022 2.11435 a15 2.05705 -0.00002 0.00017 0.00001 0.00018 2.05723 a16 2.12023 0.00002 0.00009 -0.00001 0.00008 2.12031 a17 2.03570 0.00000 -0.00001 0.00002 0.00002 2.03571 a18 2.06369 0.00006 0.00024 -0.00011 0.00012 2.06382 a19 1.81464 -0.00009 -0.00057 0.00018 -0.00039 1.81425 a20 1.89088 0.00005 0.00025 -0.00035 -0.00010 1.89078 a21 2.01873 -0.00012 -0.00058 0.00144 0.00085 2.01958 a22 1.94241 0.00005 0.00029 -0.00117 -0.00087 1.94154 a23 1.89670 -0.00001 0.00012 -0.00027 -0.00015 1.89656 a24 1.95958 0.00002 0.00012 -0.00064 -0.00052 1.95907 a25 1.98372 0.00001 -0.00026 0.00085 0.00059 1.98432 a26 1.92072 0.00001 0.00047 -0.00025 0.00022 1.92094 a27 1.95052 0.00000 0.00003 0.00000 0.00002 1.95054 a28 1.97728 -0.00002 -0.00048 0.00029 -0.00018 1.97710 a29 1.87940 -0.00003 0.00005 0.00010 0.00015 1.87955 a30 1.98286 0.00000 0.00007 0.00014 0.00021 1.98306 a31 1.96935 0.00003 -0.00009 -0.00028 -0.00037 1.96897 a32 1.89462 -0.00010 -0.00019 0.00058 0.00039 1.89501 a33 1.96168 -0.00002 0.00068 0.00061 0.00129 1.96297 a34 1.99355 0.00005 -0.00073 -0.00111 -0.00184 1.99170 a35 1.91667 0.00000 0.00005 -0.00029 -0.00024 1.91643 a36 1.97816 0.00000 0.00025 0.00000 0.00025 1.97842 a37 1.94197 -0.00007 -0.00035 0.00038 0.00003 1.94200 a38 1.90266 0.00000 0.00001 -0.00010 -0.00009 1.90257 a39 1.89915 0.00000 0.00000 0.00002 0.00002 1.89917 a40 1.90295 0.00000 0.00000 0.00009 0.00009 1.90303 d1 -0.00614 0.00073 0.00011 0.00015 0.00025 -0.00589 d2 0.01043 0.00039 -0.00006 -0.00018 -0.00024 0.01019 d3 -0.02229 0.00076 0.00072 -0.00034 0.00037 -0.02192 d4 3.06438 0.00023 -0.00004 -0.00023 -0.00027 3.06411 d6 5.41359 0.00013 0.00257 -0.00205 0.00051 5.41410 d7 3.40850 0.00025 0.00221 -0.00134 0.00088 3.40938 d8 1.26960 -0.00007 0.00167 -0.00106 0.00061 1.27022 d10 3.48847 0.00017 0.00257 -0.00068 0.00189 3.49035 d11 1.40972 -0.00004 0.00094 -0.00053 0.00041 1.41012 d12 5.58437 0.00000 0.00173 -0.00041 0.00132 5.58570 d13 3.13994 -0.00001 -0.00014 -0.00151 -0.00165 3.13829 d14 3.14508 -0.00010 -0.00046 0.00013 -0.00033 3.14475 d15 3.12937 -0.00003 0.00020 -0.00005 0.00015 3.12952 d16 3.16183 0.00003 0.00009 -0.00019 -0.00011 3.16173 d17 3.17057 0.00000 -0.00002 -0.00015 -0.00017 3.17040 d18 4.23351 -0.00012 -0.00049 -0.00071 -0.00120 4.23231 d19 3.46004 -0.00003 -0.00136 -0.01439 -0.01575 3.44429 d20 1.37381 0.00000 -0.00124 -0.01545 -0.01670 1.35712 d21 5.50476 0.00003 -0.00091 -0.01547 -0.01638 5.48838 d22 2.76197 -0.00003 -0.00105 0.00990 0.00885 2.77082 d23 0.70304 -0.00001 -0.00124 0.01058 0.00934 0.71238 d24 4.84231 -0.00006 -0.00111 0.01026 0.00915 4.85146 d25 3.10446 0.00000 -0.00097 -0.00250 -0.00347 3.10100 d26 1.02936 -0.00004 -0.00144 -0.00225 -0.00370 1.02567 d27 5.19553 0.00002 -0.00091 -0.00252 -0.00343 5.19210 d28 3.09423 -0.00010 -0.00956 -0.00065 -0.01021 3.08402 d29 1.02881 -0.00005 -0.00961 -0.00087 -0.01048 1.01833 d30 5.15326 -0.00014 -0.00953 -0.00076 -0.01029 5.14297 d31 2.80127 -0.00007 -0.00596 -0.01034 -0.01630 2.78497 d32 0.74344 -0.00007 -0.00628 -0.01112 -0.01740 0.72604 d33 4.86752 0.00005 -0.00616 -0.01073 -0.01689 4.85063 d34 3.20604 0.00004 0.00024 -0.00030 -0.00006 3.20598 d35 1.11478 0.00000 0.00002 -0.00004 -0.00001 1.11477 d36 5.27444 -0.00001 -0.00001 -0.00024 -0.00025 5.27419 d37 2.14310 0.00001 0.00075 0.01932 0.02007 2.16318 d38 6.34062 0.00000 0.00077 0.01978 0.02055 6.36117 d39 4.25234 -0.00001 0.00076 0.01923 0.01999 4.27233 d5 6.20136 -0.00002 -0.00167 -0.00056 -0.00223 6.19913 d9 2.35619 -0.02353 0.00000 0.00000 0.00000 2.35619 Item Value Threshold Converged? Maximum Force 0.000895 0.002500 YES RMS Force 0.000205 0.001667 YES Maximum Displacement 0.020555 0.010000 NO RMS Displacement 0.005407 0.006667 YES Predicted change in Energy=-2.262339D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.366769( 1) 3 3 N 2 1.340052( 2) 1 121.557( 42) 4 4 C 3 1.347909( 3) 2 119.346( 43) 1 -0.337( 82) 0 5 5 C 4 1.360269( 4) 3 121.365( 44) 2 0.584( 83) 0 6 6 C 1 1.399607( 5) 2 121.114( 45) 3 -1.256( 84) 0 7 7 C 6 1.519627( 6) 1 123.682( 46) 2 175.560( 85) 0 8 8 Si 7 1.932266( 7) 6 118.064( 47) 1 355.184( 86) 0 9 9 C 8 1.893939( 8) 7 110.053( 48) 6 310.205( 87) 0 10 10 C 8 1.883170( 9) 7 108.789( 49) 6 195.343( 88) 0 11 11 C 8 1.883626( 10) 7 110.970( 50) 6 72.778( 89) 0 12 12 Si 7 1.961374( 11) 6 110.240( 51) 1 135.000( 90) 0 13 13 C 12 1.878897( 12) 7 113.003( 52) 6 199.983( 91) 0 14 14 C 12 1.890910( 13) 7 109.648( 53) 6 80.794( 92) 0 15 15 C 12 1.884108( 14) 7 108.457( 54) 6 320.037( 93) 0 16 16 C 3 1.495237( 15) 2 121.143( 55) 1 179.811( 94) 0 17 17 H 1 1.064060( 16) 2 117.871( 56) 3 180.181( 95) 0 18 18 H 2 1.068763( 17) 1 121.485( 57) 6 179.308( 96) 0 19 19 H 4 1.069464( 18) 3 116.638( 58) 2 181.154( 97) 0 20 20 H 5 1.066252( 19) 4 118.248( 59) 3 181.651( 98) 0 21 21 H 7 1.099207( 20) 6 103.949( 60) 1 242.494( 99) 0 22 22 H 9 1.088469( 21) 8 108.334( 61) 7 197.343(100) 0 23 23 H 9 1.085017( 22) 8 115.714( 62) 7 77.757(101) 0 24 24 H 9 1.088776( 23) 8 111.242( 63) 7 314.461(102) 0 25 25 H 10 1.088196( 24) 8 108.665( 64) 7 158.756(103) 0 26 26 H 10 1.088615( 25) 8 112.246( 65) 7 40.816(104) 0 27 27 H 10 1.082932( 26) 8 113.693( 66) 7 277.968(105) 0 28 28 H 11 1.088236( 27) 8 110.061( 67) 7 177.674(106) 0 29 29 H 11 1.087578( 28) 8 111.758( 68) 7 58.767(107) 0 30 30 H 11 1.087989( 29) 8 113.279( 69) 7 297.485(108) 0 31 31 H 13 1.089167( 30) 12 107.690( 70) 7 176.701(109) 0 32 32 H 13 1.085377( 31) 12 113.621( 71) 7 58.346(110) 0 33 33 H 13 1.085467( 32) 12 112.814( 72) 7 294.671(111) 0 34 34 H 14 1.088388( 33) 12 108.576( 73) 7 159.567(112) 0 35 35 H 14 1.088233( 34) 12 112.470( 74) 7 41.599(113) 0 36 36 H 14 1.086743( 35) 12 114.116( 75) 7 277.921(114) 0 37 37 H 15 1.088087( 36) 12 109.803( 76) 7 183.689(115) 0 38 38 H 15 1.086573( 37) 12 113.355( 77) 7 63.871(116) 0 39 39 H 15 1.088194( 38) 12 111.268( 78) 7 302.189(117) 0 40 40 H 16 1.079162( 39) 3 109.009( 79) 2 123.941(118) 0 41 41 H 16 1.077671( 40) 3 108.814( 80) 2 364.468(119) 0 42 42 H 16 1.079330( 41) 3 109.036( 81) 2 244.786(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.366769 3 7 0 1.141886 0.000000 2.068080 4 6 0 2.319676 -0.006916 1.412625 5 6 0 2.373557 -0.002061 0.053432 6 6 0 1.197972 0.026264 -0.723237 7 6 0 1.270156 -0.070059 -2.238090 8 14 0 -0.371700 -0.380337 -3.208496 9 6 0 -1.308136 -1.841454 -2.450057 10 6 0 0.052874 -0.919607 -4.962135 11 6 0 -1.452586 1.162287 -3.215253 12 14 0 2.519210 1.267148 -2.944297 13 6 0 2.244920 1.638436 -4.765606 14 6 0 4.292672 0.634136 -2.772046 15 6 0 2.291954 2.866467 -1.974557 16 6 0 1.131092 0.004231 3.563271 17 1 0 -0.940628 0.002971 -0.497427 18 1 0 -0.911373 -0.008972 1.924956 19 1 0 3.203371 -0.025867 2.014687 20 1 0 3.331441 -0.034999 -0.413759 21 1 0 1.832452 -0.997237 -2.418147 22 1 0 -2.043407 -2.189428 -3.173284 23 1 0 -1.850222 -1.628986 -1.534490 24 1 0 -0.640208 -2.678253 -2.252394 25 1 0 -0.802505 -1.445597 -5.381458 26 1 0 0.892671 -1.611797 -4.988532 27 1 0 0.278975 -0.096021 -5.627962 28 1 0 -2.353285 0.984440 -3.799522 29 1 0 -0.941544 2.010662 -3.664611 30 1 0 -1.772113 1.467798 -2.221128 31 1 0 2.939262 2.427669 -5.050711 32 1 0 1.245717 1.997656 -4.990544 33 1 0 2.451172 0.785644 -5.404702 34 1 0 4.925515 1.182146 -3.467591 35 1 0 4.384645 -0.419895 -3.026626 36 1 0 4.723419 0.782988 -1.785481 37 1 0 2.928895 3.643973 -2.391357 38 1 0 2.547263 2.772346 -0.922607 39 1 0 1.265919 3.223561 -2.037025 40 1 0 1.696753 -0.842206 3.921269 41 1 0 0.111486 -0.072518 3.903692 42 1 0 1.564783 0.927577 3.915832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366769 0.000000 3 N 2.362384 1.340052 0.000000 4 C 2.715963 2.320140 1.347909 0.000000 5 C 2.374159 2.712680 2.361318 1.360269 0.000000 6 C 1.399607 2.409140 2.792003 2.412722 1.409261 7 C 2.574344 3.822723 4.308649 3.799105 2.544246 8 Si 3.252270 4.606068 5.502531 5.360756 4.280152 9 C 3.332409 4.435125 5.459589 5.607750 4.817228 10 C 5.046906 6.395585 7.173252 6.827076 5.602087 11 C 3.714670 4.945285 5.999650 6.083934 5.165208 12 Si 4.076882 5.151444 5.350384 4.543768 3.258602 13 C 5.516805 6.732768 7.113397 6.394006 5.092239 14 C 5.149116 5.996579 5.810026 4.670667 3.474345 15 C 4.167560 4.963280 5.087455 4.441858 3.513951 16 C 3.738488 2.470629 1.495237 2.457262 3.723269 17 H 1.064060 2.088066 3.304345 3.778621 3.359656 18 H 2.129821 1.068763 2.058261 3.271417 3.780664 19 H 3.784339 3.268341 2.062339 1.069464 2.129713 20 H 3.357219 3.777566 3.309818 2.088093 1.066252 21 H 3.193712 4.321800 4.647321 3.986595 2.718800 22 H 4.363351 5.438859 6.512417 6.695551 5.891166 23 H 2.903718 3.807128 4.958308 5.357672 4.796738 24 H 3.557553 4.547664 5.386593 5.415655 4.643449 25 H 5.629730 6.947830 7.833647 7.614288 6.458266 26 H 5.317914 6.616994 7.242635 6.751800 5.495969 27 H 5.635691 7.000951 7.744863 7.330912 6.055935 28 H 4.576401 5.761740 6.900297 7.070066 6.177498 29 H 4.284698 5.499460 6.422397 6.362744 5.372596 30 H 3.198160 4.262373 5.389167 5.667599 4.951837 31 H 6.327916 7.464375 7.733131 6.934393 5.681187 32 H 5.517968 6.779224 7.336592 6.795018 5.541894 33 H 5.986342 7.244191 7.627184 6.864502 5.515227 34 H 6.138596 7.002086 6.808595 5.658690 4.506932 35 H 5.344332 6.221201 6.053744 4.913410 3.702137 36 H 5.109961 5.732403 5.318870 4.077967 3.085410 37 H 5.251243 5.998373 6.029803 5.307582 4.424812 38 H 3.876294 4.406325 4.313374 3.637225 2.946211 39 H 4.017881 4.855895 5.220978 4.842156 4.000189 40 H 4.354840 3.180213 2.109858 2.716439 4.015479 41 H 3.905957 2.540406 2.106290 3.329538 4.466143 42 H 4.317717 3.131559 2.110315 2.776542 4.054192 6 7 8 9 10 6 C 0.000000 7 C 1.519627 0.000000 8 Si 2.967441 1.932266 0.000000 9 C 3.570834 3.135340 1.893939 0.000000 10 C 4.491568 3.102246 1.883170 3.002114 0.000000 11 C 3.811319 3.144336 1.883626 3.103039 3.106814 12 Si 2.866805 1.961374 3.337869 4.955427 3.864762 13 C 4.476153 3.202727 3.653319 5.485947 3.374504 14 C 3.760890 3.149064 4.793330 6.131988 5.018615 15 C 3.290797 3.120369 4.377144 5.945693 5.317279 16 C 4.287087 5.803503 6.947165 6.746592 8.642835 17 H 2.150614 2.814747 2.796515 2.711038 4.666028 18 H 3.385780 4.700399 5.175083 4.759847 7.013634 19 H 3.394196 4.671764 6.339434 6.601817 7.707169 20 H 2.156669 2.752873 4.652211 5.379170 5.676202 21 H 2.079144 1.099207 2.421467 3.252232 3.105608 22 H 4.628019 4.043019 2.463464 1.088469 3.034275 23 H 3.562229 3.558379 2.558798 1.085017 3.984187 24 H 3.609937 3.233012 2.503328 1.088776 3.303922 25 H 5.278950 4.008590 2.458077 3.000914 1.088196 26 H 4.579214 3.175592 2.506723 3.367514 1.088615 27 H 4.991577 3.531905 2.521514 3.957846 1.082932 28 H 4.795108 4.084037 2.477621 3.301373 3.281259 29 H 4.143313 3.354993 2.499927 4.055653 3.355430 30 H 3.625342 3.408914 2.520249 3.349452 4.067358 31 H 5.246510 4.115265 4.716050 6.559665 4.420785 32 H 4.700912 3.442681 3.383280 5.264505 3.151842 33 H 4.905434 3.486325 3.761840 5.455637 2.975833 34 H 4.770966 4.054793 5.528921 7.002567 5.513045 35 H 3.957214 3.231752 4.759986 5.895848 4.770760 36 H 3.758958 3.585746 5.416506 6.611279 5.899488 37 H 4.343563 4.070497 5.268464 6.931507 5.975506 38 H 3.066154 3.382421 4.866728 6.203576 6.014174 39 H 3.457364 3.299755 4.128222 5.696554 5.214747 40 H 4.751259 6.222210 7.438103 7.114889 9.034557 41 H 4.753807 6.250120 7.135225 6.746450 8.906396 42 H 4.740029 6.241220 7.497776 7.513037 9.193273 11 12 13 14 15 11 C 0.000000 12 Si 3.982409 0.000000 13 C 4.037557 1.878897 0.000000 14 C 5.786481 1.890910 3.029222 0.000000 15 C 4.297107 1.884108 3.049626 3.101961 0.000000 16 C 7.346079 6.772760 8.560457 7.108348 6.340941 17 H 2.998782 4.422193 5.571338 5.741052 4.564110 18 H 5.299671 6.091552 7.578902 7.039709 5.808240 19 H 7.102247 5.170250 7.047049 4.953281 5.011022 20 H 5.671753 2.959549 4.787430 2.633102 3.454726 21 H 4.011283 2.424027 3.553514 2.973097 3.916136 22 H 3.403648 5.728684 5.964711 6.948338 6.767153 23 H 3.282420 5.428359 6.155188 6.662463 6.128652 24 H 4.041881 5.101651 5.768363 5.964501 6.278430 25 H 3.451972 4.932802 4.379194 6.090579 6.306865 26 H 4.042313 3.887525 3.527364 4.638646 5.576458 27 H 3.225338 3.752192 2.759881 4.979875 5.116228 28 H 1.088236 4.955052 4.743893 6.734030 5.333926 29 H 1.087578 3.612269 3.391798 5.485299 3.747558 30 H 1.087989 4.356454 4.758155 6.146553 4.305079 31 H 4.925285 2.441359 1.089167 3.200124 3.174000 32 H 3.336217 2.518443 1.085377 4.008098 3.308416 33 H 4.491645 2.508001 1.085467 3.216357 4.015105 34 H 6.383122 2.464014 3.013076 1.088388 3.464351 35 H 6.050797 2.516493 3.440814 1.088233 4.035638 36 H 6.350681 2.536888 3.969369 1.086743 3.207594 37 H 5.102446 2.474446 3.182304 3.326249 1.088087 38 H 4.883371 2.520643 4.018184 3.322472 1.086573 39 H 3.609341 2.494280 3.303970 4.050508 1.088194 40 H 8.053961 7.229233 9.050739 7.329315 6.990657 41 H 7.392594 7.381517 9.090414 7.908676 6.924297 42 H 7.746740 6.934523 8.737005 7.228776 6.243777 16 17 18 19 20 16 C 0.000000 17 H 4.558651 0.000000 18 H 2.618380 2.422589 0.000000 19 H 2.587153 4.846057 4.115757 0.000000 20 H 4.545310 4.273057 4.844764 2.431837 0.000000 21 H 6.105097 3.518458 5.231423 4.740569 2.681500 22 H 7.763424 3.630832 5.659323 7.689259 6.414478 23 H 6.127218 2.136854 3.933656 6.380082 5.535925 24 H 6.644937 3.218559 4.964760 6.325838 5.112863 25 H 9.265473 5.096194 7.447109 8.530278 6.614933 26 H 8.706419 5.112581 7.322564 7.543182 5.418713 27 H 9.231193 5.274431 7.646639 8.183343 6.042284 28 H 8.204415 3.723267 5.986287 8.105688 6.694682 29 H 7.782279 3.749917 5.943324 7.319986 5.745535 30 H 6.635503 2.410027 4.484611 6.702880 5.618830 31 H 9.129251 6.454851 8.332139 7.483945 5.264966 32 H 8.783771 5.380239 7.516897 7.549855 5.424841 33 H 9.098229 6.016496 8.103210 7.501445 5.133989 34 H 8.075776 6.680116 8.035396 5.872005 3.653547 35 H 7.361537 5.910515 7.261875 5.192831 2.843318 36 H 6.490025 5.860796 6.793043 4.172058 2.118568 37 H 7.206762 5.640662 6.835366 5.740757 4.196162 38 H 5.458123 4.473879 5.273188 4.109522 2.958893 39 H 6.461082 4.196594 5.557623 5.543363 4.185641 40 H 1.079162 5.214881 3.388490 2.563467 4.702792 41 H 1.077671 4.525759 2.228379 3.623572 5.386084 42 H 1.079330 5.158375 3.312410 2.684842 4.774200 21 22 23 24 25 21 H 0.000000 22 H 4.124782 0.000000 23 H 3.839537 1.742716 0.000000 24 H 2.994551 1.748129 1.755130 0.000000 25 H 3.990644 2.639916 3.991304 3.367020 0.000000 26 H 2.804951 3.499905 4.410687 3.312627 1.748037 27 H 3.678097 3.975079 4.862096 4.348251 1.746917 28 H 4.832766 3.249867 3.494773 4.329383 3.288240 29 H 4.277403 4.369926 4.313948 4.906229 3.861687 30 H 4.371281 3.788865 3.172955 4.297898 4.406325 31 H 4.459305 7.047645 7.194402 6.834737 5.395591 32 H 3.991349 5.626051 5.889116 5.737448 4.025422 33 H 3.532844 5.833654 6.269846 5.611797 3.945300 34 H 3.926587 7.747258 7.586169 6.881618 6.586208 35 H 2.686496 6.668779 6.523951 5.563162 5.788249 36 H 3.453572 7.520052 7.006666 6.400523 6.959416 37 H 4.769039 7.704788 7.167864 7.261429 6.983393 38 H 4.117931 7.124535 6.251720 6.452700 6.992378 39 H 4.275669 6.445399 5.788790 6.205732 6.104478 40 H 6.342764 8.132434 6.554797 6.851757 9.651482 41 H 6.616833 7.694703 5.987046 6.726982 9.430522 42 H 6.625394 8.543436 6.921292 7.477366 9.883097 26 27 28 29 30 26 H 0.000000 27 H 1.755868 0.000000 28 H 4.323242 3.382215 0.000000 29 H 4.270752 3.127703 1.750527 0.000000 30 H 4.923770 4.273056 1.750064 1.751625 0.000000 31 H 4.528763 3.712056 5.626672 4.141959 5.578974 32 H 3.626679 2.392567 3.924023 2.557808 4.130099 33 H 2.889611 2.354914 5.069411 4.004886 5.332599 34 H 5.136460 5.281217 7.289046 5.928544 6.818613 35 H 4.178947 4.871178 6.925982 5.889221 6.489829 36 H 5.537975 5.940573 7.360481 6.093449 6.546044 37 H 6.206018 5.611172 6.079266 4.389668 5.183068 38 H 6.204042 5.959281 5.957233 4.502280 4.695211 39 H 5.677270 4.988839 4.606375 2.998842 3.513721 40 H 8.979052 9.682702 8.907865 8.523206 7.422816 41 H 9.058217 9.533155 8.156701 7.920084 6.590443 42 H 9.283741 9.684269 8.653391 8.057162 7.006353 31 32 33 34 35 31 H 0.000000 32 H 1.748320 0.000000 33 H 1.749225 1.758870 0.000000 34 H 2.828921 4.065139 3.167331 0.000000 35 H 3.780830 4.422035 3.293461 1.747434 0.000000 36 H 4.068159 4.882853 4.273391 1.740593 1.761288 37 H 2.924323 3.507024 4.180731 3.347441 4.363232 38 H 4.160975 4.340769 4.903610 3.829068 4.241848 39 H 3.537771 3.197894 4.323137 4.427927 4.896992 40 H 9.629763 9.364223 9.496988 8.313733 7.461659 41 H 9.717438 9.202149 9.636222 8.892968 8.149225 42 H 9.194474 8.976102 9.363663 8.116296 7.613476 36 37 38 39 40 36 H 0.000000 37 H 3.431128 0.000000 38 H 3.072093 1.750030 0.000000 39 H 4.239573 1.751510 1.757090 0.000000 40 H 6.661003 7.841762 6.103400 7.226158 0.000000 41 H 7.373501 7.834395 6.108963 6.891224 1.762328 42 H 6.519422 7.001446 5.270572 6.387282 1.774705 41 42 41 H 0.000000 42 H 1.764202 0.000000 Interatomic angles: C1-C2-N3=121.5569 C2-N3-C4=119.3462 N3-C4-C5=121.3647 C2-C1-C6=121.114 C1-C6-C7=123.6823 C6-C7-Si8=118.0635 C7-Si8-C9=110.0533 C7-Si8-C10=108.7887 C9-Si8-C10=105.2758 C7-Si8-C11=110.9703 C9-Si8-C11=110.4579 C10-Si8-C11=111.1343 C6-C7-Si12=110.2405 Si8-C7-Si12=118.0191 C7-Si12-C13=113.003 C7-Si12-C14=109.6479 C13-Si12-C14=106.9401 C7-Si12-C15=108.4566 C13-Si12-C15=108.2745 C14-Si12-C15=110.5121 C2-N3-C16=121.1432 C4-N3-C16=119.5105 C2-C1-H17=117.8709 C6-C1-H17=120.9992 C1-C2-H18=121.4849 N3-C2-H18=116.9559 N3-C4-H19=116.6379 C5-C4-H19=121.9949 C4-C5-H20=118.248 C6-C7-H21=103.9489 Si8-C7-H21=102.5301 Si12-C7-H21=100.9717 Si8-C9-H22=108.3336 Si8-C9-H23=115.7136 H22-C9-H23=106.6059 Si8-C9-H24=111.242 H22-C9-H24=106.8175 H23-C9-H24=107.6861 Si8-C10-H25=108.6647 Si8-C10-H26=112.2463 H25-C10-H26=106.8402 Si8-C10-H27=113.693 H25-C10-H27=107.1455 H26-C10-H27=107.9144 Si8-C11-H28=110.0615 Si8-C11-H29=111.7579 H28-C11-H29=107.1314 Si8-C11-H30=113.2795 H28-C11-H30=107.0612 H29-C11-H30=107.2466 Si12-C13-H31=107.6901 Si12-C13-H32=113.6212 H31-C13-H32=107.0263 Si12-C13-H33=112.8139 H31-C13-H33=107.1001 H32-C13-H33=108.2356 Si12-C14-H34=108.5761 Si12-C14-H35=112.4701 H34-C14-H35=106.8004 Si12-C14-H36=114.1163 H34-C14-H36=106.303 H35-C14-H36=108.1521 Si12-C15-H37=109.8032 Si12-C15-H38=113.3549 H37-C15-H38=107.1697 Si12-C15-H39=111.2682 H37-C15-H39=107.1854 H38-C15-H39=107.7911 N3-C16-H40=109.0094 N3-C16-H41=108.8145 H40-C16-H41=109.5892 N3-C16-H42=109.0357 H40-C16-H42=110.6106 H41-C16-H42=109.7494 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.558232 -1.136273 0.343687 2 6 0 2.920032 -1.148441 0.459496 3 7 0 3.671085 -0.133149 0.011343 4 6 0 3.072448 0.923252 -0.573899 5 6 0 1.720315 0.985725 -0.708687 6 6 0 0.890599 -0.046389 -0.226680 7 6 0 -0.608519 -0.011361 -0.473020 8 14 0 -1.628294 -1.610155 -0.102120 9 6 0 -0.810524 -3.107432 -0.924567 10 6 0 -3.317371 -1.455648 -0.920335 11 6 0 -1.795355 -1.887860 1.753417 12 14 0 -1.351029 1.709761 0.104394 13 6 0 -3.204951 1.646476 0.403095 14 6 0 -1.052711 3.011962 -1.233821 15 6 0 -0.510124 2.212353 1.713786 16 6 0 5.160042 -0.154226 0.146604 17 1 0 1.019324 -1.972005 0.722305 18 1 0 3.435098 -1.972737 0.903903 19 1 0 3.714151 1.699983 -0.932593 20 1 0 1.301056 1.832095 -1.203432 21 1 0 -0.695560 0.079038 -1.565040 22 1 0 -1.539794 -3.914234 -0.969323 23 1 0 0.061624 -3.505611 -0.416558 24 1 0 -0.522873 -2.885519 -1.950941 25 1 0 -3.736552 -2.452137 -1.044699 26 1 0 -3.255484 -1.013378 -1.913134 27 1 0 -4.029593 -0.879495 -0.342814 28 1 0 -2.405970 -2.767884 1.945681 29 1 0 -2.280626 -1.047650 2.244726 30 1 0 -0.841426 -2.046067 2.252126 31 1 0 -3.513924 2.622782 0.774103 32 1 0 -3.500638 0.915077 1.148526 33 1 0 -3.771011 1.455677 -0.503222 34 1 0 -1.756117 3.829133 -1.085366 35 1 0 -1.226427 2.625597 -2.236216 36 1 0 -0.060701 3.455029 -1.208957 37 1 0 -0.952099 3.133241 2.088693 38 1 0 0.556455 2.389338 1.605500 39 1 0 -0.645007 1.454553 2.483015 40 1 0 5.603454 -0.029535 -0.829320 41 1 0 5.458046 -1.103690 0.560229 42 1 0 5.464845 0.643141 0.807100 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5539616 0.3057082 0.2303284 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1419.9501480199 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.66329933 A.U. after 9 cycles Convg = 0.7665D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000743336 0.010960832 -0.000712583 2 6 -0.000038595 -0.000047513 -0.000048689 3 7 0.000112511 0.000006459 0.000005245 4 6 -0.000030603 -0.000011634 0.000059122 5 6 0.000019232 0.000139608 -0.000124924 6 6 -0.001359686 -0.014429069 0.000932626 7 6 0.007024211 -0.000951423 0.000384014 8 14 0.000034845 0.000062764 -0.000083355 9 6 0.000017418 -0.000083941 -0.000107301 10 6 -0.000051606 -0.000051867 -0.000007615 11 6 0.000013882 0.000002760 0.000067317 12 14 -0.005018689 0.004378401 -0.000487625 13 6 -0.000022158 0.000026609 -0.000013579 14 6 0.000005608 0.000106522 0.000047014 15 6 0.000040779 -0.000060535 0.000019366 16 6 -0.000024360 -0.000001599 0.000000662 17 1 0.000079446 -0.000000006 0.000083559 18 1 0.000002129 0.000005145 0.000010395 19 1 -0.000002535 -0.000005606 -0.000003070 20 1 0.000014634 -0.000022240 -0.000024236 21 1 0.000055180 0.000002495 0.000022301 22 1 -0.000010143 -0.000017308 0.000022240 23 1 -0.000019567 0.000011721 -0.000042451 24 1 -0.000006502 0.000001323 0.000027206 25 1 0.000001219 -0.000018917 0.000006951 26 1 0.000005338 0.000017408 -0.000009940 27 1 -0.000036588 -0.000038583 0.000016829 28 1 -0.000005837 0.000001243 0.000000031 29 1 0.000027757 0.000027521 -0.000003448 30 1 0.000003130 0.000007402 -0.000002216 31 1 -0.000010473 0.000014573 0.000017010 32 1 0.000030203 -0.000003160 0.000010941 33 1 0.000018687 0.000015510 -0.000012555 34 1 -0.000010018 -0.000004581 -0.000011295 35 1 -0.000036124 -0.000011481 -0.000010805 36 1 -0.000002920 -0.000023001 -0.000019005 37 1 -0.000016660 0.000008180 -0.000010709 38 1 0.000000803 -0.000010493 0.000033293 39 1 -0.000058278 -0.000005640 -0.000029802 40 1 0.000000833 0.000004354 -0.000001162 41 1 -0.000007434 0.000003178 0.000002402 42 1 0.000004268 -0.000005410 -0.000002159 ------------------------------------------------------------------- Cartesian Forces: Max 0.014429069 RMS 0.001841464 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000126( 1) 3 N 2 0.000028( 2) 1 -0.000403( 42) 4 C 3 0.000045( 3) 2 -0.000168( 43) 1 0.000450( 82) 0 5 C 4 0.000151( 4) 3 0.000039( 44) 2 0.000260( 83) 0 6 C 1 -0.000072( 5) 2 -0.000625( 45) 3 0.000403( 84) 0 7 C 6 0.000055( 6) 1 0.000639( 46) 2 0.000111( 85) 0 8 Si 7 0.000093( 7) 6 0.000148( 47) 1 -0.000054( 86) 0 9 C 8 0.000037( 8) 7 0.000242( 48) 6 -0.000252( 87) 0 10 C 8 0.000002( 9) 7 0.000332( 49) 6 0.000262( 88) 0 11 C 8 0.000009( 10) 7 -0.000304( 50) 6 -0.000064( 89) 0 12 Si 7 -0.000045( 11) 6 -0.000598( 51) 1 -0.023779( 90) 0 13 C 12 0.000006( 12) 7 0.000224( 52) 6 0.000106( 91) 0 14 C 12 -0.000063( 13) 7 0.000089( 53) 6 -0.000012( 92) 0 15 C 12 -0.000048( 14) 7 -0.000268( 54) 6 -0.000047( 93) 0 16 C 3 0.000000( 15) 2 -0.000069( 55) 1 -0.000011( 94) 0 17 H 1 -0.000109( 16) 2 -0.000074( 56) 3 0.000000( 95) 0 18 H 2 0.000004( 17) 1 0.000020( 57) 6 -0.000009( 96) 0 19 H 4 -0.000004( 18) 3 0.000002( 58) 2 0.000010( 97) 0 20 H 5 0.000024( 19) 4 0.000030( 59) 3 0.000039( 98) 0 21 H 7 0.000022( 20) 6 -0.000054( 60) 1 -0.000098( 99) 0 22 H 9 -0.000002( 21) 8 0.000061( 61) 7 -0.000009( 100) 0 23 H 9 -0.000024( 22) 8 -0.000014( 62) 7 0.000076( 101) 0 24 H 9 0.000000( 23) 8 0.000029( 63) 7 0.000046( 102) 0 25 H 10 0.000006( 24) 8 -0.000006( 64) 7 -0.000037( 103) 0 26 H 10 -0.000007( 25) 8 0.000018( 65) 7 -0.000034( 104) 0 27 H 10 -0.000047( 26) 8 0.000014( 66) 7 -0.000054( 105) 0 28 H 11 0.000005( 27) 8 0.000006( 67) 7 0.000005( 106) 0 29 H 11 0.000036( 28) 8 -0.000015( 68) 7 -0.000027( 107) 0 30 H 11 -0.000001( 29) 8 0.000010( 69) 7 0.000012( 108) 0 31 H 13 -0.000001( 30) 12 -0.000026( 70) 7 -0.000042( 109) 0 32 H 13 -0.000031( 31) 12 -0.000007( 71) 7 0.000015( 110) 0 33 H 13 -0.000001( 32) 12 0.000029( 72) 7 -0.000044( 111) 0 34 H 14 -0.000001( 33) 12 -0.000019( 73) 7 -0.000025( 112) 0 35 H 14 0.000011( 34) 12 -0.000078( 74) 7 0.000002( 113) 0 36 H 14 -0.000022( 35) 12 0.000027( 75) 7 0.000030( 114) 0 37 H 15 0.000000( 36) 12 0.000007( 76) 7 0.000041( 115) 0 38 H 15 0.000033( 37) 12 -0.000011( 77) 7 -0.000017( 116) 0 39 H 15 0.000055( 38) 12 -0.000073( 78) 7 -0.000015( 117) 0 40 H 16 -0.000003( 39) 3 0.000000( 79) 2 0.000006( 118) 0 41 H 16 0.000008( 40) 3 0.000000( 80) 2 -0.000007( 119) 0 42 H 16 -0.000004( 41) 3 -0.000002( 81) 2 -0.000012( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.023778920 RMS 0.002175537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 12 out of a maximum of 130 on scan point 5 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 3 4 6 5 7 8 10 9 11 12 Trust test= 6.95D-01 RLast= 5.92D-02 DXMaxT set to 5.00D-02 Eigenvalues --- -0.00025 0.00173 0.00253 0.00334 0.00390 Eigenvalues --- 0.00476 0.00684 0.01291 0.03256 0.03615 Eigenvalues --- 0.04125 0.06385 0.07622 0.07724 0.07834 Eigenvalues --- 0.07869 0.07899 0.08002 0.08080 0.08151 Eigenvalues --- 0.08207 0.08420 0.08604 0.08761 0.09208 Eigenvalues --- 0.09765 0.10385 0.12110 0.12311 0.15667 Eigenvalues --- 0.16824 0.17361 0.17778 0.18323 0.18400 Eigenvalues --- 0.18612 0.19076 0.19526 0.19833 0.20041 Eigenvalues --- 0.20350 0.20521 0.20792 0.21762 0.22186 Eigenvalues --- 0.23033 0.23979 0.24270 0.26017 0.28234 Eigenvalues --- 0.29720 0.29998 0.30182 0.30298 0.31057 Eigenvalues --- 0.31108 0.31380 0.31680 0.31896 0.32328 Eigenvalues --- 0.32465 0.32610 0.32820 0.33399 0.33612 Eigenvalues --- 0.33731 0.33933 0.34124 0.34377 0.34927 Eigenvalues --- 0.35107 0.35150 0.35531 0.36398 0.37327 Eigenvalues --- 0.37640 0.38275 0.38307 0.38348 0.38396 Eigenvalues --- 0.38412 0.38473 0.38510 0.38518 0.38559 Eigenvalues --- 0.38604 0.38750 0.38844 0.39028 0.39177 Eigenvalues --- 0.39292 0.39423 0.39498 0.39738 0.40281 Eigenvalues --- 0.40691 0.40910 0.41158 0.41247 0.41318 Eigenvalues --- 0.41620 0.43693 0.44461 0.44571 0.47192 Eigenvalues --- 0.47523 0.48367 0.49151 0.51823 0.56154 Eigenvalues --- 0.57790 0.58850 0.61671 0.69463 0.73457 Eigenvalues --- 0.80683 2.05332 3.44818 24.158451000.00000 RFO step: Lambda=-2.50526903D-04. Quartic linear search produced a step of -0.29637. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.58282 -0.00013 0.00001 -0.00004 -0.00003 2.58278 r2 2.53233 0.00003 -0.00002 0.00012 0.00009 2.53243 r3 2.54718 0.00005 -0.00001 -0.00012 -0.00013 2.54705 r4 2.57054 0.00015 0.00000 0.00009 0.00009 2.57062 r5 2.64487 -0.00007 0.00000 0.00004 0.00003 2.64491 r6 2.87168 0.00005 0.00006 0.00018 0.00024 2.87192 r7 3.65145 0.00009 0.00004 0.00017 0.00021 3.65166 r8 3.57903 0.00004 0.00009 0.00000 0.00009 3.57911 r9 3.55868 0.00000 0.00006 -0.00012 -0.00006 3.55862 r10 3.55954 0.00001 0.00000 0.00002 0.00001 3.55955 r11 3.70646 -0.00005 0.00003 -0.00004 -0.00001 3.70645 r12 3.55060 0.00001 -0.00002 -0.00012 -0.00014 3.55046 r13 3.57330 -0.00006 -0.00005 -0.00015 -0.00020 3.57310 r14 3.56045 -0.00005 -0.00004 -0.00013 -0.00017 3.56028 r15 2.82559 0.00000 0.00000 0.00000 0.00000 2.82559 r16 2.01078 -0.00011 -0.00004 -0.00015 -0.00020 2.01059 r17 2.01967 0.00000 0.00000 0.00001 0.00001 2.01967 r18 2.02099 0.00000 0.00000 -0.00001 -0.00001 2.02099 r19 2.01492 0.00002 -0.00005 -0.00002 -0.00007 2.01485 r20 2.07720 0.00002 0.00000 0.00012 0.00012 2.07732 r21 2.05691 0.00000 -0.00002 0.00000 -0.00001 2.05690 r22 2.05038 -0.00002 0.00003 -0.00005 -0.00002 2.05036 r23 2.05749 0.00000 -0.00001 0.00000 -0.00001 2.05748 r24 2.05639 0.00001 -0.00001 0.00003 0.00002 2.05641 r25 2.05718 -0.00001 -0.00001 -0.00002 -0.00003 2.05716 r26 2.04644 -0.00005 0.00002 -0.00003 -0.00001 2.04643 r27 2.05647 0.00000 0.00001 0.00000 0.00000 2.05647 r28 2.05523 0.00004 0.00000 0.00007 0.00007 2.05530 r29 2.05600 0.00000 0.00000 -0.00003 -0.00003 2.05597 r30 2.05823 0.00000 0.00000 0.00001 0.00001 2.05824 r31 2.05107 -0.00003 0.00002 0.00002 0.00003 2.05110 r32 2.05124 0.00000 -0.00002 -0.00004 -0.00006 2.05117 r33 2.05676 0.00000 0.00001 0.00000 0.00001 2.05677 r34 2.05646 0.00001 0.00002 0.00005 0.00007 2.05653 r35 2.05365 -0.00002 -0.00007 -0.00010 -0.00017 2.05348 r36 2.05619 0.00000 0.00000 0.00000 -0.00001 2.05618 r37 2.05333 0.00003 0.00001 0.00006 0.00007 2.05340 r38 2.05639 0.00005 0.00000 0.00005 0.00005 2.05643 r39 2.03932 0.00000 0.00002 -0.00008 -0.00006 2.03926 r40 2.03650 0.00001 0.00000 0.00002 0.00001 2.03652 r41 2.03964 0.00000 -0.00001 0.00006 0.00005 2.03969 a1 2.12157 -0.00040 0.00001 0.00006 0.00007 2.12164 a2 2.08298 -0.00017 -0.00003 0.00001 -0.00002 2.08297 a3 2.11821 0.00004 0.00001 -0.00004 -0.00003 2.11819 a4 2.11384 -0.00062 0.00003 -0.00008 -0.00005 2.11379 a5 2.15866 0.00064 0.00003 0.00069 0.00072 2.15938 a6 2.06060 0.00015 0.00011 0.00028 0.00039 2.06098 a7 1.92079 0.00024 0.00006 0.00009 0.00014 1.92093 a8 1.89872 0.00033 -0.00004 0.00111 0.00108 1.89980 a9 1.93680 -0.00030 0.00002 -0.00060 -0.00058 1.93621 a10 1.92406 -0.00060 0.00011 -0.00007 0.00004 1.92410 a11 1.97227 0.00022 -0.00003 0.00009 0.00007 1.97234 a12 1.91372 0.00009 0.00040 0.00090 0.00130 1.91502 a13 1.89293 -0.00027 -0.00008 -0.00063 -0.00071 1.89222 a14 2.11435 -0.00007 0.00006 -0.00024 -0.00018 2.11417 a15 2.05723 -0.00007 -0.00005 -0.00008 -0.00013 2.05710 a16 2.12031 0.00002 -0.00002 0.00005 0.00002 2.12033 a17 2.03571 0.00000 0.00000 0.00006 0.00005 2.03576 a18 2.06382 0.00003 -0.00004 -0.00001 -0.00004 2.06377 a19 1.81425 -0.00005 0.00012 -0.00043 -0.00032 1.81393 a20 1.89078 0.00006 0.00003 0.00015 0.00018 1.89096 a21 2.01958 -0.00001 -0.00025 0.00014 -0.00011 2.01947 a22 1.94154 0.00003 0.00026 -0.00012 0.00014 1.94168 a23 1.89656 -0.00001 0.00004 -0.00040 -0.00036 1.89620 a24 1.95907 0.00002 0.00015 0.00024 0.00039 1.95946 a25 1.98432 0.00001 -0.00018 0.00009 -0.00008 1.98423 a26 1.92094 0.00001 -0.00006 0.00018 0.00012 1.92105 a27 1.95054 -0.00001 -0.00001 -0.00045 -0.00046 1.95008 a28 1.97710 0.00001 0.00005 0.00031 0.00036 1.97746 a29 1.87955 -0.00003 -0.00004 -0.00015 -0.00020 1.87935 a30 1.98306 -0.00001 -0.00006 -0.00031 -0.00037 1.98269 a31 1.96897 0.00003 0.00011 0.00041 0.00052 1.96950 a32 1.89501 -0.00002 -0.00011 -0.00024 -0.00036 1.89465 a33 1.96297 -0.00008 -0.00038 -0.00041 -0.00079 1.96218 a34 1.99170 0.00003 0.00055 0.00051 0.00105 1.99276 a35 1.91643 0.00001 0.00007 0.00018 0.00025 1.91668 a36 1.97842 -0.00001 -0.00007 0.00018 0.00010 1.97852 a37 1.94200 -0.00007 -0.00001 -0.00041 -0.00042 1.94158 a38 1.90257 0.00000 0.00003 -0.00012 -0.00009 1.90248 a39 1.89917 0.00000 -0.00001 0.00002 0.00001 1.89918 a40 1.90303 0.00000 -0.00003 0.00010 0.00008 1.90311 d1 -0.00589 0.00045 -0.00008 -0.00001 -0.00009 -0.00597 d2 0.01019 0.00026 0.00007 0.00008 0.00015 0.01034 d3 -0.02192 0.00040 -0.00011 0.00009 -0.00002 -0.02194 d4 3.06411 0.00011 0.00008 -0.00021 -0.00013 3.06398 d6 5.41410 -0.00025 -0.00015 -0.00040 -0.00055 5.41355 d7 3.40938 0.00026 -0.00026 0.00020 -0.00006 3.40932 d8 1.27022 -0.00006 -0.00018 -0.00016 -0.00035 1.26987 d10 3.49035 0.00011 -0.00056 -0.00239 -0.00295 3.48741 d11 1.41012 -0.00001 -0.00012 -0.00259 -0.00271 1.40742 d12 5.58570 -0.00005 -0.00039 -0.00249 -0.00288 5.58281 d13 3.13829 -0.00001 0.00049 -0.00251 -0.00203 3.13626 d14 3.14475 0.00000 0.00010 -0.00015 -0.00006 3.14470 d15 3.12952 -0.00001 -0.00004 0.00010 0.00006 3.12958 d16 3.16173 0.00001 0.00003 0.00020 0.00023 3.16196 d17 3.17040 0.00004 0.00005 0.00071 0.00076 3.17117 d18 4.23231 -0.00010 0.00036 -0.00007 0.00028 4.23259 d19 3.44429 -0.00001 0.00467 -0.00413 0.00054 3.44483 d20 1.35712 0.00008 0.00495 -0.00421 0.00074 1.35785 d21 5.48838 0.00005 0.00485 -0.00399 0.00087 5.48925 d22 2.77082 -0.00004 -0.00262 -0.00234 -0.00496 2.76586 d23 0.71238 -0.00003 -0.00277 -0.00224 -0.00501 0.70737 d24 4.85146 -0.00005 -0.00271 -0.00258 -0.00529 4.84617 d25 3.10100 0.00000 0.00103 0.00362 0.00465 3.10565 d26 1.02567 -0.00003 0.00110 0.00379 0.00488 1.03055 d27 5.19210 0.00001 0.00102 0.00407 0.00508 5.19719 d28 3.08402 -0.00004 0.00303 0.00078 0.00380 3.08783 d29 1.01833 0.00001 0.00311 0.00115 0.00425 1.02258 d30 5.14297 -0.00004 0.00305 0.00097 0.00401 5.14699 d31 2.78497 -0.00003 0.00483 0.00611 0.01094 2.79591 d32 0.72604 0.00000 0.00516 0.00661 0.01177 0.73781 d33 4.85063 0.00003 0.00501 0.00630 0.01131 4.86194 d34 3.20598 0.00004 0.00002 -0.00535 -0.00533 3.20065 d35 1.11477 -0.00002 0.00000 -0.00559 -0.00558 1.10918 d36 5.27419 -0.00001 0.00007 -0.00545 -0.00538 5.26881 d37 2.16318 0.00001 -0.00595 0.02668 0.02073 2.18391 d38 6.36117 -0.00001 -0.00609 0.02731 0.02122 6.38239 d39 4.27233 -0.00001 -0.00592 0.02657 0.02065 4.29297 d5 6.19913 -0.00005 0.00066 -0.00089 -0.00023 6.19890 d9 2.35619 -0.02378 0.00000 0.00000 0.00000 2.35619 Item Value Threshold Converged? Maximum Force 0.000639 0.002500 YES RMS Force 0.000145 0.001667 YES Maximum Displacement 0.021222 0.010000 NO RMS Displacement 0.004101 0.006667 YES Predicted change in Energy=-1.786399D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.366751( 1) 3 3 N 2 1.340102( 2) 1 121.561( 42) 4 4 C 3 1.347843( 3) 2 119.345( 43) 1 -0.342( 82) 0 5 5 C 4 1.360315( 4) 3 121.363( 44) 2 0.593( 83) 0 6 6 C 1 1.399625( 5) 2 121.111( 45) 3 -1.257( 84) 0 7 7 C 6 1.519753( 6) 1 123.724( 46) 2 175.553( 85) 0 8 8 Si 7 1.932377( 7) 6 118.086( 47) 1 355.171( 86) 0 9 9 C 8 1.893985( 8) 7 110.061( 48) 6 310.174( 87) 0 10 10 C 8 1.883138( 9) 7 108.850( 49) 6 195.340( 88) 0 11 11 C 8 1.883633( 10) 7 110.937( 50) 6 72.758( 89) 0 12 12 Si 7 1.961368( 11) 6 110.243( 51) 1 135.000( 90) 0 13 13 C 12 1.878822( 12) 7 113.007( 52) 6 199.814( 91) 0 14 14 C 12 1.890804( 13) 7 109.722( 53) 6 80.639( 92) 0 15 15 C 12 1.884018( 14) 7 108.416( 54) 6 319.872( 93) 0 16 16 C 3 1.495236( 15) 2 121.133( 55) 1 179.694( 94) 0 17 17 H 1 1.063956( 16) 2 117.863( 56) 3 180.178( 95) 0 18 18 H 2 1.068765( 17) 1 121.486( 57) 6 179.312( 96) 0 19 19 H 4 1.069460( 18) 3 116.641( 58) 2 181.167( 97) 0 20 20 H 5 1.066215( 19) 4 118.245( 59) 3 181.694( 98) 0 21 21 H 7 1.099271( 20) 6 103.931( 60) 1 242.510( 99) 0 22 22 H 9 1.088463( 21) 8 108.344( 61) 7 197.374(100) 0 23 23 H 9 1.085006( 22) 8 115.707( 62) 7 77.799(101) 0 24 24 H 9 1.088771( 23) 8 111.250( 63) 7 314.511(102) 0 25 25 H 10 1.088204( 24) 8 108.644( 64) 7 158.472(103) 0 26 26 H 10 1.088600( 25) 8 112.269( 65) 7 40.529(104) 0 27 27 H 10 1.082925( 26) 8 113.688( 66) 7 277.665(105) 0 28 28 H 11 1.088239( 27) 8 110.068( 67) 7 177.941(106) 0 29 29 H 11 1.087617( 28) 8 111.731( 68) 7 59.046(107) 0 30 30 H 11 1.087971( 29) 8 113.300( 69) 7 297.777(108) 0 31 31 H 13 1.089171( 30) 12 107.679( 70) 7 176.919(109) 0 32 32 H 13 1.085395( 31) 12 113.600( 71) 7 58.590(110) 0 33 33 H 13 1.085433( 32) 12 112.844( 72) 7 294.901(111) 0 34 34 H 14 1.088394( 33) 12 108.556( 73) 7 160.194(112) 0 35 35 H 14 1.088268( 34) 12 112.425( 74) 7 42.273(113) 0 36 36 H 14 1.086654( 35) 12 114.177( 75) 7 278.568(114) 0 37 37 H 15 1.088084( 36) 12 109.818( 76) 7 183.384(115) 0 38 38 H 15 1.086611( 37) 12 113.361( 77) 7 63.551(116) 0 39 39 H 15 1.088218( 38) 12 111.244( 78) 7 301.880(117) 0 40 40 H 16 1.079128( 39) 3 109.004( 79) 2 125.129(118) 0 41 41 H 16 1.077678( 40) 3 108.815( 80) 2 365.684(119) 0 42 42 H 16 1.079356( 41) 3 109.040( 81) 2 245.969(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.366751 3 7 0 1.141878 0.000000 2.068168 4 6 0 2.319646 -0.007016 1.412810 5 6 0 2.373567 -0.002087 0.053573 6 6 0 1.198023 0.026291 -0.723187 7 6 0 1.271392 -0.070133 -2.238102 8 14 0 -0.369331 -0.381100 -3.210425 9 6 0 -1.305794 -1.843192 -2.453787 10 6 0 0.055472 -0.920277 -4.964004 11 6 0 -1.450335 1.161449 -3.217346 12 14 0 2.520787 1.267170 -2.943508 13 6 0 2.251174 1.634604 -4.766218 14 6 0 4.295236 0.638554 -2.766545 15 6 0 2.288089 2.867433 -1.976795 16 6 0 1.130722 0.006824 3.563347 17 1 0 -0.940603 0.002919 -0.497252 18 1 0 -0.911362 -0.009046 1.924959 19 1 0 3.203331 -0.026185 2.014871 20 1 0 3.331421 -0.035827 -0.413537 21 1 0 1.833757 -0.997505 -2.417333 22 1 0 -2.039711 -2.191713 -3.178114 23 1 0 -1.849587 -1.631231 -1.539129 24 1 0 -0.637561 -2.679461 -2.254939 25 1 0 -0.798163 -1.450717 -5.381292 26 1 0 0.898484 -1.608494 -4.991182 27 1 0 0.276467 -0.096292 -5.631039 28 1 0 -2.352756 0.982417 -3.798592 29 1 0 -0.940319 2.008573 -3.670309 30 1 0 -1.766831 1.469616 -2.223090 31 1 0 2.948158 2.421391 -5.051653 32 1 0 1.253361 1.996166 -4.993648 33 1 0 2.456252 0.779986 -5.403192 34 1 0 4.929887 1.194752 -3.453905 35 1 0 4.391464 -0.412816 -3.030532 36 1 0 4.720695 0.779573 -1.776639 37 1 0 2.928882 3.644080 -2.389262 38 1 0 2.535197 2.773911 -0.922796 39 1 0 1.262825 3.225280 -2.047490 40 1 0 1.712856 -0.827650 3.922918 41 1 0 0.112804 -0.089824 3.903775 42 1 0 1.546177 0.939145 3.914325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366751 0.000000 3 N 2.362458 1.340102 0.000000 4 C 2.716033 2.320113 1.347843 0.000000 5 C 2.374173 2.712612 2.361283 1.360315 0.000000 6 C 1.399625 2.409106 2.792044 2.412806 1.409279 7 C 2.574968 3.823130 4.308789 3.798945 2.543855 8 Si 3.253993 4.607839 5.503866 5.361421 4.280283 9 C 3.335195 4.438352 5.462284 5.609450 4.818114 10 C 5.048894 6.397535 7.174862 6.828198 5.602921 11 C 3.715340 4.946350 6.000433 6.084111 5.164780 12 Si 4.077294 5.151545 5.350141 4.543293 3.258094 13 C 5.518746 6.734466 7.114163 6.393747 5.091574 14 C 5.148842 5.995076 5.807398 4.667625 3.472218 15 C 4.167162 4.963549 5.088978 4.444421 3.516226 16 C 3.738452 2.470549 1.495236 2.457344 3.723340 17 H 1.063956 2.087882 3.304258 3.778579 3.359637 18 H 2.129820 1.068765 2.058249 3.271347 3.780595 19 H 3.784405 3.268344 2.062308 1.069460 2.129736 20 H 3.357181 3.777443 3.309720 2.088076 1.066215 21 H 3.193929 4.321686 4.646874 3.985869 2.718019 22 H 4.366284 5.442410 6.515336 6.697274 5.891969 23 H 2.907027 3.811302 4.962093 5.360458 4.798525 24 H 3.559599 4.550015 5.388430 5.416587 4.643754 25 H 5.630271 6.948218 7.833441 7.613463 6.457256 26 H 5.320378 6.619505 7.244372 6.752448 5.495996 27 H 5.638644 7.003911 7.748291 7.334737 6.059828 28 H 4.574921 5.760327 6.899021 7.068877 6.176290 29 H 4.288325 5.503684 6.426510 6.366165 5.375118 30 H 3.197436 4.262444 5.388438 5.665643 4.948940 31 H 6.330401 7.466638 7.734187 6.934081 5.680382 32 H 5.521967 6.783087 7.339370 6.796499 5.542772 33 H 5.986321 7.243872 7.626086 6.862646 5.513144 34 H 6.136830 6.997853 6.802186 5.651771 4.502176 35 H 5.351588 6.228280 6.060278 4.919389 3.708410 36 H 5.103836 5.724822 5.310198 4.068949 3.077284 37 H 5.250357 5.997108 6.028382 5.306357 4.423839 38 H 3.869542 4.400435 4.310660 3.638004 2.947132 39 H 4.023602 4.863558 5.230268 4.851627 4.008006 40 H 4.359835 3.186357 2.109767 2.709663 4.011225 41 H 3.906437 2.541119 2.106304 3.328951 4.465737 42 H 4.312145 3.124546 2.110390 2.784071 4.059052 6 7 8 9 10 6 C 0.000000 7 C 1.519753 0.000000 8 Si 2.967982 1.932377 0.000000 9 C 3.571981 3.135625 1.893985 0.000000 10 C 4.492877 3.103506 1.883138 3.001001 0.000000 11 C 3.810933 3.143805 1.883633 3.103511 3.106743 12 Si 2.866933 1.961368 3.337786 4.955492 3.865891 13 C 4.476818 3.202729 3.653847 5.485839 3.374559 14 C 3.760705 3.150416 4.795300 6.134200 5.023383 15 C 3.291179 3.119495 4.374550 5.944200 5.315520 16 C 4.287107 5.803665 6.948714 6.750191 8.644733 17 H 2.150654 2.815816 2.799130 2.714687 4.668654 18 H 3.385770 4.700982 5.177296 4.763727 7.015906 19 H 3.394256 4.671413 6.339841 6.603229 7.707990 20 H 2.156648 2.752078 4.651597 5.378936 5.676341 21 H 2.079050 1.099271 2.421270 3.251661 3.107056 22 H 4.629161 4.043282 2.463643 1.088463 3.032449 23 H 3.563855 3.558946 2.558753 1.085006 3.983023 24 H 3.610641 3.233107 2.503471 1.088771 3.303643 25 H 5.278660 4.008580 2.457772 2.997000 1.088204 26 H 4.580178 3.175699 2.506979 3.369317 1.088600 27 H 4.995128 3.535899 2.521417 3.956026 1.082925 28 H 4.793779 4.083802 2.477720 3.299802 3.282985 29 H 4.145777 3.356173 2.499611 4.055809 3.353119 30 H 3.622604 3.406150 2.520514 3.352682 4.067553 31 H 5.247389 4.115253 4.716970 6.559855 4.420641 32 H 4.703223 3.444263 3.385913 5.266958 3.153008 33 H 4.904451 3.484880 3.760354 5.452801 2.974479 34 H 4.769584 4.057425 5.533923 7.008071 5.523919 35 H 3.964180 3.237318 4.764298 5.902318 4.774585 36 H 3.753187 3.582267 5.413988 6.607268 5.900262 37 H 4.342819 4.070074 5.268263 6.931580 5.976550 38 H 3.062236 3.378731 4.860414 6.197967 6.010610 39 H 3.462875 3.300933 4.125812 5.696692 5.210509 40 H 4.751901 6.223093 7.444427 7.127829 9.040624 41 H 4.753942 6.250230 7.136465 6.745763 8.906764 42 H 4.739307 6.240714 7.494950 7.511857 9.192627 11 12 13 14 15 11 C 0.000000 12 Si 3.981956 0.000000 13 C 4.040303 1.878822 0.000000 14 C 5.786901 1.890804 3.028035 0.000000 15 C 4.292454 1.884018 3.049936 3.101652 0.000000 16 C 7.346619 6.771995 8.560768 7.104982 6.341589 17 H 3.000155 4.423089 5.574398 5.741753 4.562778 18 H 5.301307 6.091826 7.581232 7.038342 5.808124 19 H 7.102336 5.169540 7.046133 4.949350 5.014388 20 H 5.670979 2.958999 4.785719 2.630660 3.458502 21 H 4.010781 2.424381 3.552394 2.976157 3.916407 22 H 3.404791 5.728618 5.964435 6.950637 6.765204 23 H 3.282511 5.428920 6.155975 6.664632 6.127797 24 H 4.042204 5.101489 5.767363 5.966862 6.277327 25 H 3.454185 4.934078 4.381322 6.094642 6.305709 26 H 4.041785 3.885136 3.521089 4.640707 5.572384 27 H 3.223301 3.757503 2.764667 4.989572 5.117010 28 H 1.088239 4.956176 4.749508 6.736405 5.330073 29 H 1.087617 3.613471 3.395070 5.486782 3.745430 30 H 1.087971 4.352431 4.758055 6.142855 4.296153 31 H 4.929389 2.441138 1.089171 3.196068 3.176381 32 H 3.340954 2.518110 1.085395 4.007006 3.306232 33 H 4.492756 2.508298 1.085433 3.217728 4.015708 34 H 6.384693 2.463638 3.015152 1.088394 3.458152 35 H 6.053084 2.515822 3.432984 1.088268 4.036655 36 H 6.348470 2.537504 3.970793 1.086654 3.211977 37 H 5.101639 2.474557 3.185467 3.323019 1.088084 38 H 4.873342 2.520665 4.018779 3.325192 1.086611 39 H 3.604053 2.493895 3.301298 4.050149 1.088218 40 H 8.058887 7.224183 9.047296 7.318972 6.985066 41 H 7.397260 7.384111 9.094782 7.906734 6.932412 42 H 7.738814 6.934503 8.736848 7.230609 6.242918 16 17 18 19 20 16 C 0.000000 17 H 4.558384 0.000000 18 H 2.618143 2.422418 0.000000 19 H 2.587388 4.846008 4.115711 0.000000 20 H 4.545383 4.273020 4.844636 2.431803 0.000000 21 H 6.105037 3.519181 5.231466 4.739580 2.680116 22 H 7.767401 3.634759 5.663794 7.690650 6.414031 23 H 6.131943 2.140609 3.938484 6.382716 5.536706 24 H 6.647963 3.221252 4.967659 6.326421 5.111984 25 H 9.265614 5.097764 7.447989 8.529037 6.613166 26 H 8.708798 5.116083 7.325762 7.543262 5.417315 27 H 9.234562 5.277014 7.649292 8.187270 6.046381 28 H 8.202716 3.721886 5.984952 8.104550 6.693675 29 H 7.786012 3.753789 5.947995 7.323342 5.747512 30 H 6.634639 2.410886 4.486044 6.700765 5.615427 31 H 9.129701 6.458641 8.335230 7.482747 5.262788 32 H 8.786051 5.385545 7.521571 7.550604 5.424458 33 H 9.096902 6.017533 8.103407 7.499046 5.131094 34 H 8.067630 6.680188 8.031283 5.863377 3.648733 35 H 7.368024 5.917878 7.269105 5.197810 2.848591 36 H 6.480779 5.855793 6.785559 4.162593 2.110214 37 H 7.203927 5.640095 6.834129 5.739561 4.196098 38 H 5.454796 4.465498 5.266245 4.113007 2.964447 39 H 6.469730 4.200231 5.564918 5.553410 4.193293 40 H 1.079128 5.221934 3.398304 2.550393 4.695911 41 H 1.077678 4.526291 2.229608 3.622619 5.385313 42 H 1.079356 5.150010 3.300930 2.699250 4.782056 21 22 23 24 25 21 H 0.000000 22 H 4.124158 0.000000 23 H 3.839254 1.742573 0.000000 24 H 2.993787 1.748192 1.755043 0.000000 25 H 3.989669 2.635244 3.987517 3.362988 0.000000 26 H 2.805841 3.501478 4.412378 3.315634 1.748053 27 H 3.683103 3.971437 4.860028 4.348133 1.746903 28 H 4.832687 3.249322 3.491348 4.328291 3.292695 29 H 4.278078 4.369591 4.314727 4.906383 3.861911 30 H 4.369057 3.793662 3.176462 4.300129 4.409184 31 H 4.457621 7.047675 7.195827 6.833571 5.397852 32 H 3.992033 5.628395 5.892368 5.739129 4.029891 33 H 3.530202 5.830579 6.267790 5.608114 3.945596 34 H 3.932746 7.753677 7.590376 6.887926 6.597264 35 H 2.694390 6.674300 6.531427 5.570487 5.790988 36 H 3.450058 7.516367 7.002641 6.395670 6.958844 37 H 4.769109 7.704914 7.168361 7.261180 6.985704 38 H 4.116946 7.118544 6.245916 6.448276 6.988344 39 H 4.277226 6.444290 5.790617 6.206486 6.101381 40 H 6.343678 8.146599 6.570441 6.864370 9.657212 41 H 6.613771 7.694440 5.987663 6.723022 9.428381 42 H 6.627459 8.541871 6.919408 7.478157 9.880074 26 27 28 29 30 26 H 0.000000 27 H 1.755869 0.000000 28 H 4.325003 3.381463 0.000000 29 H 4.267209 3.123378 1.750552 0.000000 30 H 4.923515 4.270978 1.750107 1.751581 0.000000 31 H 4.521593 3.716497 5.633871 4.147142 5.580123 32 H 3.622088 2.395615 3.931912 2.561955 4.132167 33 H 2.881186 2.360347 5.073685 4.006121 5.331329 34 H 5.145253 5.297266 7.293887 5.930300 6.814433 35 H 4.180277 4.878117 6.929726 5.890700 6.490001 36 H 5.535833 5.947664 7.359562 6.094547 6.539379 37 H 6.203390 5.615587 6.079997 4.391661 5.177416 38 H 6.199683 5.958816 5.947415 4.495974 4.679679 39 H 5.671282 4.984734 4.601002 2.994622 3.505996 40 H 8.985216 9.688973 8.912197 8.528809 7.426915 41 H 9.057810 9.536221 8.158133 7.929633 6.595708 42 H 9.285367 9.684951 8.642490 8.053136 6.994662 31 32 33 34 35 31 H 0.000000 32 H 1.748290 0.000000 33 H 1.749218 1.758911 0.000000 34 H 2.825721 4.065700 3.176574 0.000000 35 H 3.768395 4.416414 3.285931 1.747403 0.000000 36 H 4.069788 4.883815 4.275464 1.740504 1.761372 37 H 2.929790 3.507965 4.184518 3.337169 4.359906 38 H 4.164405 4.338183 4.904684 3.825546 4.247765 39 H 3.537172 3.192281 4.320240 4.421357 4.898010 40 H 9.624197 9.364306 9.492811 8.298006 7.463075 41 H 9.723432 9.209580 9.636802 8.887625 8.154500 42 H 9.195182 8.975245 9.363210 8.112068 7.625909 36 37 38 39 40 36 H 0.000000 37 H 3.433847 0.000000 38 H 3.079421 1.750059 0.000000 39 H 4.244020 1.751556 1.757157 0.000000 40 H 6.641928 7.830626 6.093310 7.230113 0.000000 41 H 7.365841 7.840578 6.112672 6.908692 1.762078 42 H 6.518443 6.997411 5.267093 6.391396 1.774660 41 42 41 H 0.000000 42 H 1.764496 0.000000 Interatomic angles: C1-C2-N3=121.561 C2-N3-C4=119.3452 N3-C4-C5=121.3632 C2-C1-C6=121.1112 C1-C6-C7=123.7236 C6-C7-Si8=118.0857 C7-Si8-C9=110.0614 C7-Si8-C10=108.8503 C9-Si8-C10=105.2196 C7-Si8-C11=110.9369 C9-Si8-C11=110.4807 C10-Si8-C11=111.1316 C6-C7-Si12=110.2427 Si8-C7-Si12=118.0093 C7-Si12-C13=113.0067 C7-Si12-C14=109.7224 C13-Si12-C14=106.887 C7-Si12-C15=108.416 C13-Si12-C15=108.2976 C14-Si12-C15=110.5042 C2-N3-C16=121.1331 C4-N3-C16=119.5217 C2-C1-H17=117.8632 C6-C1-H17=121.0098 C1-C2-H18=121.4862 N3-C2-H18=116.9505 N3-C4-H19=116.6407 C5-C4-H19=121.9935 C4-C5-H20=118.2455 C6-C7-H21=103.9308 Si8-C7-H21=102.5075 Si12-C7-H21=100.9928 Si8-C9-H22=108.3439 Si8-C9-H23=115.7073 H22-C9-H23=106.5945 Si8-C9-H24=111.2498 H22-C9-H24=106.824 H23-C9-H24=107.6795 Si8-C10-H25=108.6442 Si8-C10-H26=112.2687 H25-C10-H26=106.8421 Si8-C10-H27=113.6881 H25-C10-H27=107.1442 H26-C10-H27=107.9161 Si8-C11-H28=110.0682 Si8-C11-H29=111.7315 H28-C11-H29=107.1307 Si8-C11-H30=113.3003 H28-C11-H30=107.0661 H29-C11-H30=107.2412 Si12-C13-H31=107.6789 Si12-C13-H32=113.5998 H31-C13-H32=107.022 Si12-C13-H33=112.8438 H31-C13-H33=107.1016 H32-C13-H33=108.2405 Si12-C14-H34=108.5555 Si12-C14-H35=112.4246 H34-C14-H35=106.7948 Si12-C14-H36=114.1767 H34-C14-H36=106.3011 H35-C14-H36=108.1636 Si12-C15-H37=109.8175 Si12-C15-H38=113.3608 H37-C15-H38=107.1699 Si12-C15-H39=111.2442 H37-C15-H39=107.188 H38-C15-H39=107.7926 N3-C16-H40=109.0042 N3-C16-H41=108.8152 H40-C16-H41=109.5682 N3-C16-H42=109.0402 H40-C16-H42=110.607 H41-C16-H42=109.7741 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.558652 -1.137366 0.344002 2 6 0 2.920487 -1.149612 0.459169 3 7 0 3.671526 -0.134576 0.010265 4 6 0 3.072809 0.921579 -0.575188 5 6 0 1.720572 0.984190 -0.709316 6 6 0 0.890898 -0.047594 -0.226481 7 6 0 -0.608335 -0.011513 -0.472747 8 14 0 -1.629888 -1.609342 -0.102003 9 6 0 -0.814371 -3.107468 -0.925246 10 6 0 -3.319275 -1.454764 -0.919493 11 6 0 -1.796258 -1.886425 1.753696 12 14 0 -1.349607 1.710249 0.104329 13 6 0 -3.204302 1.649725 0.398299 14 6 0 -1.047378 3.014691 -1.230672 15 6 0 -0.511226 2.208992 1.716129 16 6 0 5.160331 -0.154899 0.147302 17 1 0 1.020027 -1.972901 0.723167 18 1 0 3.435715 -1.973800 0.903594 19 1 0 3.714427 1.698000 -0.934688 20 1 0 1.301291 1.830013 -1.204897 21 1 0 -0.695044 0.078424 -1.564897 22 1 0 -1.544730 -3.913246 -0.970516 23 1 0 0.057035 -3.507267 -0.417260 24 1 0 -0.526028 -2.885494 -1.951408 25 1 0 -3.736180 -2.451713 -1.047830 26 1 0 -3.258732 -1.008239 -1.910452 27 1 0 -4.032635 -0.882692 -0.339342 28 1 0 -2.403843 -2.768414 1.946567 29 1 0 -2.284770 -1.047418 2.243935 30 1 0 -0.842029 -2.040622 2.253048 31 1 0 -3.513044 2.627480 0.765677 32 1 0 -3.502288 0.920965 1.145423 33 1 0 -3.768616 1.456728 -0.508601 34 1 0 -1.742985 3.837192 -1.075027 35 1 0 -1.230973 2.633021 -2.233143 36 1 0 -0.051669 3.449417 -1.210806 37 1 0 -0.948385 3.133093 2.088761 38 1 0 0.556942 2.378750 1.611622 39 1 0 -0.654030 1.452614 2.485361 40 1 0 5.604757 -0.010572 -0.825412 41 1 0 5.459949 -1.111612 0.542674 42 1 0 5.462468 0.630421 0.823315 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5539455 0.3056467 0.2302878 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1419.8903231063 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.66329862 A.U. after 9 cycles Convg = 0.5535D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000689711 0.010942757 -0.000730284 2 6 -0.000019808 -0.000052524 -0.000014750 3 7 0.000072819 0.000026691 0.000004857 4 6 -0.000008275 0.000001683 0.000014105 5 6 -0.000035486 0.000053981 -0.000045669 6 6 -0.001239309 -0.014402950 0.000894978 7 6 0.007045664 -0.001092846 0.000334890 8 14 -0.000057142 0.000056616 0.000005987 9 6 0.000015433 -0.000031582 0.000002101 10 6 -0.000002843 -0.000022866 -0.000027189 11 6 0.000008756 0.000003991 0.000020170 12 14 -0.005024214 0.004426964 -0.000458280 13 6 -0.000063709 0.000068127 0.000001716 14 6 -0.000027764 0.000027145 0.000023227 15 6 0.000036991 -0.000022114 0.000016135 16 6 -0.000035446 -0.000013550 -0.000000168 17 1 -0.000016873 -0.000027423 -0.000015572 18 1 -0.000003449 0.000008797 0.000005826 19 1 -0.000002967 -0.000003345 -0.000006356 20 1 -0.000020578 0.000005180 0.000001244 21 1 0.000077642 0.000025987 0.000015511 22 1 0.000009765 -0.000004911 0.000009779 23 1 -0.000014755 0.000034903 0.000011027 24 1 -0.000000138 -0.000002506 0.000009861 25 1 0.000019546 -0.000007371 0.000007077 26 1 0.000004832 0.000017113 -0.000013127 27 1 0.000004052 -0.000001665 -0.000003763 28 1 -0.000001487 0.000008438 -0.000003426 29 1 0.000017046 0.000021321 0.000000806 30 1 0.000005834 -0.000011734 0.000012112 31 1 -0.000019019 0.000017083 0.000008061 32 1 0.000018346 -0.000023828 -0.000005909 33 1 0.000018718 -0.000005318 -0.000013128 34 1 -0.000027312 0.000004148 -0.000029372 35 1 -0.000014074 -0.000009400 0.000028129 36 1 0.000031225 -0.000015756 -0.000039736 37 1 -0.000023122 0.000015842 -0.000019170 38 1 0.000003320 -0.000011240 0.000004478 39 1 -0.000040116 -0.000005781 -0.000005826 40 1 -0.000000091 0.000004427 -0.000001830 41 1 -0.000009822 0.000005222 0.000004694 42 1 0.000007522 -0.000007707 -0.000003218 ------------------------------------------------------------------- Cartesian Forces: Max 0.014402950 RMS 0.001840025 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000041( 1) 3 N 2 -0.000044( 2) 1 -0.000269( 42) 4 C 3 -0.000041( 3) 2 -0.000337( 43) 1 0.000269( 82) 0 5 C 4 0.000042( 4) 3 -0.000166( 44) 2 0.000128( 83) 0 6 C 1 0.000040( 5) 2 -0.000119( 45) 3 0.000316( 84) 0 7 C 6 -0.000015( 6) 1 -0.000145( 46) 2 0.000107( 85) 0 8 Si 7 -0.000033( 7) 6 -0.000151( 47) 1 0.000236( 86) 0 9 C 8 0.000011( 8) 7 -0.000120( 48) 6 0.000128( 87) 0 10 C 8 0.000044( 9) 7 -0.000061( 49) 6 -0.000018( 88) 0 11 C 8 0.000001( 10) 7 -0.000210( 50) 6 -0.000057( 89) 0 12 Si 7 -0.000047( 11) 6 -0.000055( 51) 1 -0.023965( 90) 0 13 C 12 0.000027( 12) 7 0.000022( 52) 6 0.000170( 91) 0 14 C 12 -0.000039( 13) 7 0.000048( 53) 6 0.000127( 92) 0 15 C 12 -0.000019( 14) 7 -0.000132( 54) 6 -0.000043( 93) 0 16 C 3 0.000000( 15) 2 -0.000095( 55) 1 0.000010( 94) 0 17 H 1 0.000022( 16) 2 0.000012( 56) 3 -0.000049( 95) 0 18 H 2 0.000006( 17) 1 0.000006( 57) 6 -0.000015( 96) 0 19 H 4 -0.000006( 18) 3 0.000007( 58) 2 0.000006( 97) 0 20 H 5 -0.000019( 19) 4 0.000016( 59) 3 -0.000008( 98) 0 21 H 7 0.000015( 20) 6 -0.000036( 60) 1 -0.000161( 99) 0 22 H 9 -0.000012( 21) 8 0.000014( 61) 7 0.000012( 100) 0 23 H 9 0.000024( 22) 8 -0.000058( 62) 7 0.000027( 101) 0 24 H 9 0.000004( 23) 8 0.000010( 63) 7 0.000016( 102) 0 25 H 10 -0.000014( 24) 8 0.000010( 64) 7 -0.000031( 103) 0 26 H 10 -0.000007( 25) 8 0.000024( 65) 7 -0.000033( 104) 0 27 H 10 0.000002( 26) 8 0.000009( 66) 7 0.000006( 105) 0 28 H 11 0.000002( 27) 8 0.000016( 67) 7 -0.000009( 106) 0 29 H 11 0.000024( 28) 8 -0.000003( 68) 7 -0.000024( 107) 0 30 H 11 0.000006( 29) 8 -0.000034( 69) 7 -0.000002( 108) 0 31 H 13 -0.000002( 30) 12 -0.000003( 70) 7 -0.000052( 109) 0 32 H 13 -0.000024( 31) 12 0.000018( 71) 7 -0.000033( 110) 0 33 H 13 0.000015( 32) 12 0.000007( 72) 7 -0.000033( 111) 0 34 H 14 0.000005( 33) 12 -0.000068( 73) 7 -0.000044( 112) 0 35 H 14 0.000001( 34) 12 -0.000017( 74) 7 -0.000060( 113) 0 36 H 14 -0.000026( 35) 12 0.000093( 75) 7 -0.000014( 114) 0 37 H 15 0.000005( 36) 12 0.000010( 76) 7 0.000064( 115) 0 38 H 15 0.000006( 37) 12 -0.000023( 77) 7 -0.000001( 116) 0 39 H 15 0.000036( 38) 12 -0.000035( 78) 7 0.000015( 117) 0 40 H 16 -0.000004( 39) 3 -0.000001( 79) 2 0.000005( 118) 0 41 H 16 0.000010( 40) 3 0.000003( 80) 2 -0.000012( 119) 0 42 H 16 -0.000005( 41) 3 -0.000004( 81) 2 -0.000019( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.023964672 RMS 0.002189155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 13 out of a maximum of 130 on scan point 5 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 3 4 6 5 7 8 10 9 11 13 12 Trust test=-3.98D-01 RLast= 4.49D-02 DXMaxT set to 5.00D-02 Eigenvalues --- 0.00058 0.00158 0.00276 0.00303 0.00385 Eigenvalues --- 0.00469 0.00674 0.01276 0.03257 0.03614 Eigenvalues --- 0.04125 0.06396 0.07622 0.07722 0.07832 Eigenvalues --- 0.07855 0.07899 0.08005 0.08080 0.08147 Eigenvalues --- 0.08206 0.08418 0.08596 0.08765 0.09202 Eigenvalues --- 0.09777 0.10386 0.12109 0.12313 0.15664 Eigenvalues --- 0.16816 0.17354 0.17778 0.18323 0.18407 Eigenvalues --- 0.18615 0.19079 0.19526 0.19833 0.20037 Eigenvalues --- 0.20348 0.20521 0.20804 0.21762 0.22192 Eigenvalues --- 0.23033 0.24021 0.24274 0.26025 0.28234 Eigenvalues --- 0.29721 0.29999 0.30182 0.30300 0.31058 Eigenvalues --- 0.31110 0.31381 0.31681 0.31897 0.32328 Eigenvalues --- 0.32466 0.32611 0.32827 0.33402 0.33615 Eigenvalues --- 0.33731 0.33945 0.34123 0.34377 0.34935 Eigenvalues --- 0.35108 0.35150 0.35542 0.36398 0.37329 Eigenvalues --- 0.37641 0.38276 0.38308 0.38348 0.38396 Eigenvalues --- 0.38413 0.38473 0.38510 0.38518 0.38559 Eigenvalues --- 0.38605 0.38750 0.38846 0.39028 0.39177 Eigenvalues --- 0.39292 0.39425 0.39498 0.39742 0.40286 Eigenvalues --- 0.40694 0.40914 0.41158 0.41247 0.41318 Eigenvalues --- 0.41620 0.43694 0.44498 0.44575 0.47210 Eigenvalues --- 0.47593 0.48382 0.49154 0.51823 0.56170 Eigenvalues --- 0.57884 0.59004 0.61689 0.70119 0.73852 Eigenvalues --- 0.80867 2.05516 3.44987 24.158531000.00000 RFO step: Lambda=-5.15995831D-06. Quartic linear search produced a step of -0.63545. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.58278 -0.00004 0.00002 -0.00001 0.00001 2.58280 r2 2.53243 -0.00004 -0.00006 0.00010 0.00004 2.53247 r3 2.54705 -0.00004 0.00008 -0.00006 0.00002 2.54707 r4 2.57062 0.00004 -0.00005 0.00006 0.00000 2.57063 r5 2.64491 0.00004 -0.00002 -0.00005 -0.00007 2.64484 r6 2.87192 -0.00002 -0.00015 0.00014 -0.00001 2.87191 r7 3.65166 -0.00003 -0.00013 -0.00011 -0.00024 3.65142 r8 3.57911 0.00001 -0.00005 0.00036 0.00030 3.57941 r9 3.55862 0.00004 0.00004 0.00024 0.00028 3.55889 r10 3.55955 0.00000 -0.00001 0.00007 0.00006 3.55961 r11 3.70645 -0.00005 0.00001 -0.00008 -0.00007 3.70638 r12 3.55046 0.00003 0.00009 0.00022 0.00031 3.55077 r13 3.57310 -0.00004 0.00013 -0.00048 -0.00035 3.57275 r14 3.56028 -0.00002 0.00011 0.00003 0.00014 3.56041 r15 2.82559 0.00000 0.00000 0.00001 0.00001 2.82560 r16 2.01059 0.00002 0.00012 -0.00012 0.00001 2.01059 r17 2.01967 0.00001 0.00000 0.00000 0.00000 2.01967 r18 2.02099 -0.00001 0.00001 0.00000 0.00000 2.02099 r19 2.01485 -0.00002 0.00004 0.00004 0.00008 2.01494 r20 2.07732 0.00002 -0.00008 -0.00002 -0.00010 2.07723 r21 2.05690 -0.00001 0.00001 -0.00012 -0.00011 2.05679 r22 2.05036 0.00002 0.00001 0.00021 0.00022 2.05059 r23 2.05748 0.00000 0.00001 -0.00005 -0.00004 2.05744 r24 2.05641 -0.00001 -0.00001 -0.00009 -0.00010 2.05631 r25 2.05716 -0.00001 0.00002 -0.00003 -0.00001 2.05715 r26 2.04643 0.00000 0.00001 0.00007 0.00008 2.04651 r27 2.05647 0.00000 0.00000 0.00001 0.00001 2.05648 r28 2.05530 0.00002 -0.00005 0.00002 -0.00003 2.05527 r29 2.05597 0.00001 0.00002 0.00001 0.00003 2.05600 r30 2.05824 0.00000 -0.00001 0.00002 0.00001 2.05825 r31 2.05110 -0.00002 -0.00002 -0.00012 -0.00014 2.05096 r32 2.05117 0.00002 0.00004 0.00003 0.00007 2.05124 r33 2.05677 0.00000 -0.00001 0.00002 0.00001 2.05678 r34 2.05653 0.00000 -0.00004 0.00005 0.00001 2.05654 r35 2.05348 -0.00003 0.00011 -0.00012 -0.00001 2.05347 r36 2.05618 0.00000 0.00000 -0.00002 -0.00002 2.05616 r37 2.05340 0.00001 -0.00005 -0.00003 -0.00007 2.05333 r38 2.05643 0.00004 -0.00003 0.00018 0.00015 2.05658 r39 2.03926 0.00000 0.00004 0.00003 0.00007 2.03932 r40 2.03652 0.00001 -0.00001 0.00000 0.00000 2.03651 r41 2.03969 0.00000 -0.00003 -0.00003 -0.00006 2.03962 a1 2.12164 -0.00027 -0.00005 0.00006 0.00001 2.12165 a2 2.08297 -0.00034 0.00001 0.00005 0.00006 2.08303 a3 2.11819 -0.00017 0.00002 -0.00008 -0.00007 2.11812 a4 2.11379 -0.00012 0.00003 -0.00017 -0.00014 2.11365 a5 2.15938 -0.00014 -0.00046 0.00053 0.00007 2.15946 a6 2.06098 -0.00015 -0.00025 0.00018 -0.00006 2.06092 a7 1.92093 -0.00012 -0.00009 -0.00050 -0.00059 1.92034 a8 1.89980 -0.00006 -0.00068 -0.00019 -0.00088 1.89892 a9 1.93621 -0.00021 0.00037 -0.00073 -0.00036 1.93586 a10 1.92410 -0.00005 -0.00002 -0.00073 -0.00076 1.92334 a11 1.97234 0.00002 -0.00004 0.00043 0.00039 1.97273 a12 1.91502 0.00005 -0.00083 0.00048 -0.00034 1.91467 a13 1.89222 -0.00013 0.00045 -0.00084 -0.00039 1.89183 a14 2.11417 -0.00009 0.00011 -0.00011 0.00000 2.11417 a15 2.05710 0.00001 0.00009 -0.00002 0.00007 2.05717 a16 2.12033 0.00001 -0.00001 0.00003 0.00001 2.12035 a17 2.03576 0.00001 -0.00003 0.00003 0.00000 2.03576 a18 2.06377 0.00002 0.00003 0.00010 0.00012 2.06390 a19 1.81393 -0.00004 0.00020 -0.00002 0.00018 1.81412 a20 1.89096 0.00001 -0.00011 0.00073 0.00061 1.89157 a21 2.01947 -0.00006 0.00007 -0.00203 -0.00196 2.01751 a22 1.94168 0.00001 -0.00009 0.00132 0.00124 1.94291 a23 1.89620 0.00001 0.00023 0.00045 0.00068 1.89688 a24 1.95946 0.00002 -0.00025 0.00028 0.00003 1.95949 a25 1.98423 0.00001 0.00005 -0.00060 -0.00054 1.98369 a26 1.92105 0.00002 -0.00007 0.00034 0.00027 1.92132 a27 1.95008 0.00000 0.00029 0.00023 0.00053 1.95061 a28 1.97746 -0.00003 -0.00023 -0.00054 -0.00077 1.97669 a29 1.87935 0.00000 0.00012 -0.00021 -0.00009 1.87926 a30 1.98269 0.00002 0.00024 0.00014 0.00037 1.98306 a31 1.96950 0.00001 -0.00033 0.00019 -0.00014 1.96935 a32 1.89465 -0.00007 0.00023 -0.00029 -0.00006 1.89459 a33 1.96218 -0.00002 0.00050 -0.00088 -0.00037 1.96180 a34 1.99276 0.00009 -0.00067 0.00114 0.00047 1.99323 a35 1.91668 0.00001 -0.00016 0.00019 0.00004 1.91671 a36 1.97852 -0.00002 -0.00007 0.00048 0.00041 1.97893 a37 1.94158 -0.00004 0.00027 -0.00079 -0.00052 1.94106 a38 1.90248 0.00000 0.00006 0.00005 0.00011 1.90259 a39 1.89918 0.00000 -0.00001 0.00001 0.00000 1.89918 a40 1.90311 0.00000 -0.00005 -0.00006 -0.00011 1.90300 d1 -0.00597 0.00027 0.00005 -0.00008 -0.00003 -0.00600 d2 0.01034 0.00013 -0.00010 -0.00005 -0.00014 0.01020 d3 -0.02194 0.00032 0.00001 0.00071 0.00073 -0.02122 d4 3.06398 0.00011 0.00008 0.00029 0.00038 3.06435 d6 5.41355 0.00013 0.00035 0.00032 0.00067 5.41423 d7 3.40932 -0.00002 0.00004 -0.00070 -0.00067 3.40865 d8 1.26987 -0.00006 0.00022 -0.00118 -0.00096 1.26892 d10 3.48741 0.00017 0.00187 0.00625 0.00812 3.49553 d11 1.40742 0.00013 0.00172 0.00575 0.00747 1.41489 d12 5.58281 -0.00004 0.00183 0.00494 0.00677 5.58958 d13 3.13626 0.00001 0.00129 0.00084 0.00213 3.13839 d14 3.14470 -0.00005 0.00004 -0.00044 -0.00040 3.14430 d15 3.12958 -0.00002 -0.00004 0.00040 0.00036 3.12994 d16 3.16196 0.00001 -0.00015 -0.00003 -0.00018 3.16179 d17 3.17117 -0.00001 -0.00048 0.00010 -0.00039 3.17078 d18 4.23259 -0.00016 -0.00018 0.00016 -0.00002 4.23257 d19 3.44483 0.00001 -0.00034 0.01502 0.01467 3.45951 d20 1.35785 0.00003 -0.00047 0.01626 0.01579 1.37365 d21 5.48925 0.00002 -0.00055 0.01653 0.01598 5.50523 d22 2.76586 -0.00003 0.00315 -0.00654 -0.00339 2.76247 d23 0.70737 -0.00003 0.00318 -0.00707 -0.00389 0.70349 d24 4.84617 0.00001 0.00336 -0.00652 -0.00316 4.84301 d25 3.10565 -0.00001 -0.00296 -0.00012 -0.00308 3.10257 d26 1.03055 -0.00002 -0.00310 -0.00058 -0.00368 1.02687 d27 5.19719 0.00000 -0.00323 -0.00031 -0.00354 5.19365 d28 3.08783 -0.00005 -0.00242 -0.00445 -0.00686 3.08096 d29 1.02258 -0.00003 -0.00270 -0.00426 -0.00696 1.01562 d30 5.14699 -0.00003 -0.00255 -0.00446 -0.00701 5.13997 d31 2.79591 -0.00004 -0.00695 0.00330 -0.00365 2.79226 d32 0.73781 -0.00006 -0.00748 0.00399 -0.00349 0.73432 d33 4.86194 -0.00001 -0.00718 0.00412 -0.00306 4.85888 d34 3.20065 0.00006 0.00339 0.00372 0.00711 3.20776 d35 1.10918 0.00000 0.00355 0.00303 0.00658 1.11576 d36 5.26881 0.00002 0.00342 0.00316 0.00658 5.27539 d37 2.18391 0.00000 -0.01317 -0.01092 -0.02409 2.15982 d38 6.38239 -0.00001 -0.01349 -0.01123 -0.02472 6.35767 d39 4.29297 -0.00002 -0.01312 -0.01095 -0.02407 4.26891 d5 6.19890 0.00024 0.00015 0.00164 0.00179 6.20069 d9 2.35619 -0.02396 0.00000 0.00000 0.00000 2.35619 Item Value Threshold Converged? Maximum Force 0.000337 0.002500 YES RMS Force 0.000081 0.001667 YES Maximum Displacement 0.024720 0.010000 NO RMS Displacement 0.005058 0.006667 YES Predicted change in Energy=-2.741685D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.366757( 1) 3 3 N 2 1.340124( 2) 1 121.562( 42) 4 4 C 3 1.347854( 3) 2 119.349( 43) 1 -0.344( 82) 0 5 5 C 4 1.360316( 4) 3 121.359( 44) 2 0.584( 83) 0 6 6 C 1 1.399586( 5) 2 121.103( 45) 3 -1.216( 84) 0 7 7 C 6 1.519749( 6) 1 123.728( 46) 2 175.575( 85) 0 8 8 Si 7 1.932248( 7) 6 118.082( 47) 1 355.273( 86) 0 9 9 C 8 1.894144( 8) 7 110.028( 48) 6 310.212( 87) 0 10 10 C 8 1.883284( 9) 7 108.800( 49) 6 195.301( 88) 0 11 11 C 8 1.883665( 10) 7 110.916( 50) 6 72.703( 89) 0 12 12 Si 7 1.961330( 11) 6 110.199( 51) 1 135.000( 90) 0 13 13 C 12 1.878986( 12) 7 113.029( 52) 6 200.279( 91) 0 14 14 C 12 1.890619( 13) 7 109.703( 53) 6 81.067( 92) 0 15 15 C 12 1.884090( 14) 7 108.394( 54) 6 320.260( 93) 0 16 16 C 3 1.495243( 15) 2 121.133( 55) 1 179.816( 94) 0 17 17 H 1 1.063961( 16) 2 117.867( 56) 3 180.155( 95) 0 18 18 H 2 1.068764( 17) 1 121.487( 57) 6 179.332( 96) 0 19 19 H 4 1.069462( 18) 3 116.641( 58) 2 181.157( 97) 0 20 20 H 5 1.066260( 19) 4 118.253( 59) 3 181.672( 98) 0 21 21 H 7 1.099221( 20) 6 103.941( 60) 1 242.509( 99) 0 22 22 H 9 1.088405( 21) 8 108.379( 61) 7 198.215(100) 0 23 23 H 9 1.085124( 22) 8 115.595( 62) 7 78.704(101) 0 24 24 H 9 1.088749( 23) 8 111.321( 63) 7 315.426(102) 0 25 25 H 10 1.088150( 24) 8 108.683( 64) 7 158.278(103) 0 26 26 H 10 1.088596( 25) 8 112.270( 65) 7 40.307(104) 0 27 27 H 10 1.082969( 26) 8 113.657( 66) 7 277.484(105) 0 28 28 H 11 1.088243( 27) 8 110.083( 67) 7 177.764(106) 0 29 29 H 11 1.087603( 28) 8 111.762( 68) 7 58.835(107) 0 30 30 H 11 1.087988( 29) 8 113.256( 69) 7 297.574(108) 0 31 31 H 13 1.089177( 30) 12 107.674( 70) 7 176.526(109) 0 32 32 H 13 1.085322( 31) 12 113.621( 71) 7 58.191(110) 0 33 33 H 13 1.085470( 32) 12 112.836( 72) 7 294.499(111) 0 34 34 H 14 1.088401( 33) 12 108.552( 73) 7 159.985(112) 0 35 35 H 14 1.088273( 34) 12 112.403( 74) 7 42.073(113) 0 36 36 H 14 1.086648( 35) 12 114.204( 75) 7 278.393(114) 0 37 37 H 15 1.088075( 36) 12 109.820( 76) 7 183.791(115) 0 38 38 H 15 1.086573( 37) 12 113.384( 77) 7 63.928(116) 0 39 39 H 15 1.088298( 38) 12 111.214( 78) 7 302.257(117) 0 40 40 H 16 1.079163( 39) 3 109.010( 79) 2 123.749(118) 0 41 41 H 16 1.077676( 40) 3 108.815( 80) 2 364.268(119) 0 42 42 H 16 1.079323( 41) 3 109.034( 81) 2 244.590(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.366757 3 7 0 1.141890 0.000000 2.068198 4 6 0 2.319714 -0.007046 1.412918 5 6 0 2.373642 -0.002315 0.053680 6 6 0 1.198108 0.025423 -0.723002 7 6 0 1.271697 -0.070567 -2.237930 8 14 0 -0.369504 -0.376678 -3.210730 9 6 0 -1.309959 -1.836036 -2.453366 10 6 0 0.055922 -0.915079 -4.964553 11 6 0 -1.446627 1.168630 -3.215512 12 14 0 2.522708 1.266270 -2.941248 13 6 0 2.246224 1.646309 -4.760510 14 6 0 4.295274 0.629919 -2.775399 15 6 0 2.298536 2.861960 -1.964869 16 6 0 1.130714 0.004100 3.563394 17 1 0 -0.940573 0.002542 -0.497320 18 1 0 -0.911357 -0.008716 1.924977 19 1 0 3.203359 -0.026046 2.015047 20 1 0 3.331496 -0.035705 -0.413557 21 1 0 1.833227 -0.998311 -2.417544 22 1 0 -2.034696 -2.192942 -3.182750 23 1 0 -1.865025 -1.616491 -1.547168 24 1 0 -0.642232 -2.668797 -2.238834 25 1 0 -0.796737 -1.446399 -5.382575 26 1 0 0.899962 -1.602020 -4.991936 27 1 0 0.276202 -0.090320 -5.630939 28 1 0 -2.348123 0.993968 -3.799525 29 1 0 -0.933593 2.016356 -3.663883 30 1 0 -1.764818 1.473568 -2.220783 31 1 0 2.940148 2.437113 -5.042298 32 1 0 1.246826 2.006652 -4.982503 33 1 0 2.451815 0.796880 -5.404287 34 1 0 4.928437 1.185026 -3.465021 35 1 0 4.385285 -0.421231 -3.042456 36 1 0 4.726952 0.766215 -1.787532 37 1 0 2.934748 3.640944 -2.379990 38 1 0 2.555437 2.764031 -0.913654 39 1 0 1.272322 3.219323 -2.024599 40 1 0 1.693477 -0.844238 3.921463 41 1 0 0.110759 -0.069176 3.903550 42 1 0 1.567419 0.925944 3.916139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366757 0.000000 3 N 2.362489 1.340124 0.000000 4 C 2.716148 2.320184 1.347854 0.000000 5 C 2.374250 2.712628 2.361250 1.360316 0.000000 6 C 1.399586 2.408984 2.791882 2.412718 1.409214 7 C 2.574981 3.823083 4.308662 3.798825 2.543702 8 Si 3.253798 4.607798 5.503932 5.361589 4.280346 9 C 3.332571 4.436256 5.461422 5.609624 4.818374 10 C 5.048493 6.397342 7.174697 6.827988 5.602466 11 C 3.714559 4.945262 5.998642 6.081933 5.162672 12 Si 4.076571 5.150378 5.348331 4.541068 3.255936 13 C 5.515279 6.730472 7.110635 6.391416 5.090247 14 C 5.152574 6.000303 5.813868 4.674459 3.477942 15 C 4.163507 4.957198 5.078806 4.431827 3.504889 16 C 3.738490 2.470576 1.495243 2.457313 3.723305 17 H 1.063961 2.087934 3.304322 3.778700 3.359709 18 H 2.129832 1.068764 2.058254 3.271395 3.780610 19 H 3.784521 3.268404 2.062318 1.069462 2.129778 20 H 3.357256 3.777520 3.309797 2.088190 1.066260 21 H 3.194036 4.321838 4.647199 3.986442 2.718640 22 H 4.367937 5.444905 6.517065 6.697700 5.891245 23 H 2.912918 3.818681 4.972469 5.372566 4.809842 24 H 3.542220 4.531581 5.371787 5.403086 4.632629 25 H 5.630184 6.948406 7.833541 7.613326 6.456744 26 H 5.319382 6.618865 7.243652 6.751429 5.494454 27 H 5.638433 7.003728 7.748179 7.334767 6.059859 28 H 4.575810 5.761260 6.899154 7.068259 6.175340 29 H 4.285012 5.499512 6.421065 6.360195 5.369647 30 H 3.196539 4.261036 5.386623 5.663868 4.947551 31 H 6.325247 7.460561 7.728674 6.930272 5.678091 32 H 5.514215 6.774536 7.331443 6.790249 5.537942 33 H 5.987715 7.245236 7.628168 6.865714 5.516722 34 H 6.140045 7.002846 6.808725 5.658689 4.507550 35 H 5.353942 6.232922 6.067605 4.928335 3.715946 36 H 5.111402 5.734170 5.320377 4.078678 3.085250 37 H 5.247245 5.992273 6.021395 5.298326 4.417117 38 H 3.873615 4.401182 4.304582 3.625931 2.936231 39 H 4.010218 4.846044 5.208842 4.829391 3.988872 40 H 4.354133 3.179170 2.109876 2.717693 4.016367 41 H 3.905733 2.540151 2.106308 3.329653 4.466163 42 H 4.318602 3.132654 2.110292 2.775344 4.053425 6 7 8 9 10 6 C 0.000000 7 C 1.519749 0.000000 8 Si 2.967807 1.932248 0.000000 9 C 3.570657 3.135003 1.894144 0.000000 10 C 4.492203 3.102544 1.883284 3.003307 0.000000 11 C 3.809745 3.143336 1.883665 3.102832 3.107836 12 Si 2.866160 1.961330 3.337182 4.954964 3.864852 13 C 4.475185 3.203244 3.651893 5.485989 3.376354 14 C 3.764331 3.149853 4.791962 6.132152 5.015129 15 C 3.286200 3.119082 4.377143 5.943992 5.319159 16 C 4.286979 5.803517 6.948697 6.748658 8.644417 17 H 2.150678 2.815885 2.798664 2.709784 4.668105 18 H 3.385676 4.700995 5.177305 4.761079 7.015893 19 H 3.394200 4.671308 6.340113 6.604000 7.707889 20 H 2.156579 2.751785 4.651648 5.380066 5.675759 21 H 2.079154 1.099221 2.422312 3.253104 3.106927 22 H 4.628447 4.040964 2.464237 1.088405 3.029594 23 H 3.571823 3.564556 2.557569 1.085124 3.982529 24 H 3.597697 3.227062 2.504550 1.088749 3.315493 25 H 5.278000 4.007508 2.458403 2.999246 1.088150 26 H 4.578347 3.173024 2.507131 3.373848 1.088596 27 H 4.995113 3.536087 2.521180 3.957323 1.082969 28 H 4.793623 4.083492 2.477959 3.301341 3.283471 29 H 4.142070 3.354384 2.500032 4.055605 3.356218 30 H 3.622071 3.406621 2.519981 3.348802 4.068047 31 H 5.244736 4.115418 4.714430 6.559404 4.422894 32 H 4.697977 3.442112 3.381119 5.263073 3.155169 33 H 4.907275 3.488690 3.761485 5.458125 2.977327 34 H 4.772704 4.056355 5.529174 7.004845 5.513660 35 H 3.967047 3.234912 4.757974 5.897839 4.762534 36 H 3.759619 3.583553 5.413461 6.607522 5.893958 37 H 4.339760 4.069550 5.267779 6.929664 5.977036 38 H 3.062460 3.381811 4.867843 6.202631 6.016080 39 H 3.449733 3.296800 4.127193 5.692862 5.216919 40 H 4.751080 6.222105 7.439265 7.116371 9.035922 41 H 4.753553 6.250245 7.137099 6.749119 8.908524 42 H 4.740144 6.241238 7.499383 7.515214 9.194601 11 12 13 14 15 11 C 0.000000 12 Si 3.979997 0.000000 13 C 4.031420 1.878986 0.000000 14 C 5.783887 1.890619 3.028583 0.000000 15 C 4.296246 1.884090 3.048959 3.102568 0.000000 16 C 7.345229 6.770604 8.557370 7.112411 6.331892 17 H 3.000736 4.423133 5.570676 5.744332 4.563091 18 H 5.300688 6.090857 7.576619 7.043465 5.803025 19 H 7.099885 5.167032 7.044220 4.956909 4.999901 20 H 5.668495 2.956094 4.785705 2.636327 3.445291 21 H 4.011213 2.424454 3.557255 2.973360 3.914476 22 H 3.412780 5.726639 5.962839 6.942838 6.768469 23 H 3.273428 5.431940 6.154169 6.671147 6.129131 24 H 4.040643 5.098528 5.772536 5.962248 6.269964 25 H 3.457874 4.933292 4.383083 6.085807 6.310578 26 H 4.042112 3.881458 3.523864 4.628470 5.571918 27 H 3.222946 3.757867 2.766679 4.982549 5.123072 28 H 1.088243 4.953360 4.738889 6.731723 5.333554 29 H 1.087603 3.609826 3.383897 5.482031 3.748114 30 H 1.087988 4.352576 4.750632 6.143619 4.301624 31 H 4.918332 2.441217 1.089177 3.200179 3.172181 32 H 3.328548 2.518484 1.085322 4.007460 3.308136 33 H 4.486288 2.508369 1.085470 3.215162 4.014679 34 H 6.379966 2.463427 3.014190 1.088401 3.461061 35 H 6.047215 2.515372 3.435406 1.088273 4.036713 36 H 6.349342 2.537678 3.970790 1.086648 3.212599 37 H 5.099695 2.474644 3.181118 3.327710 1.088075 38 H 4.884709 2.521011 4.017862 3.323787 1.086573 39 H 3.607812 2.493617 3.302737 4.050550 1.088298 40 H 8.052845 7.227632 9.049033 7.334197 6.982184 41 H 7.391797 7.379171 9.086750 7.912475 6.914930 42 H 7.746213 6.931966 8.732922 7.232255 6.234496 16 17 18 19 20 16 C 0.000000 17 H 4.558468 0.000000 18 H 2.618134 2.422500 0.000000 19 H 2.587304 4.846130 4.115738 0.000000 20 H 4.545455 4.273061 4.844716 2.432001 0.000000 21 H 6.104914 3.518940 5.231590 4.740298 2.680930 22 H 7.768994 3.637140 5.667593 7.690887 6.412340 23 H 6.141548 2.139640 3.943376 6.395890 5.548674 24 H 6.629749 3.202801 4.948311 6.314128 5.104442 25 H 9.265494 5.097630 7.448516 8.528950 6.612375 26 H 8.707843 5.115053 7.325516 7.542356 5.415464 27 H 9.234439 5.276666 7.649107 8.187398 6.046394 28 H 8.203336 3.724067 5.986618 8.103618 6.692015 29 H 7.781007 3.752681 5.944474 7.316831 5.741651 30 H 6.633261 2.411145 4.484740 6.698797 5.613945 31 H 9.124228 6.453212 8.328211 7.479475 5.262435 32 H 8.778158 5.377550 7.512174 7.544905 5.421470 33 H 9.099072 6.018105 8.104198 7.502569 5.135603 34 H 8.075636 6.682125 8.036187 5.871434 3.654016 35 H 7.376339 5.917944 7.273237 5.208786 2.858358 36 H 6.492007 5.862481 6.795129 4.172364 2.116171 37 H 7.197568 5.639196 6.829736 5.730211 4.188319 38 H 5.448946 4.474511 5.269214 4.096537 2.948030 39 H 6.448517 4.192513 5.548680 5.529924 4.175028 40 H 1.079163 5.213531 3.386622 2.565853 4.704172 41 H 1.077676 4.525273 2.227807 3.623876 5.386249 42 H 1.079323 5.159585 3.314007 2.682673 4.773155 21 22 23 24 25 21 H 0.000000 22 H 4.119892 0.000000 23 H 3.849256 1.742473 0.000000 24 H 2.991716 1.748247 1.755270 0.000000 25 H 3.988597 2.632318 3.985037 3.376572 0.000000 26 H 2.804094 3.497794 4.417215 3.331058 1.748029 27 H 3.684384 3.969244 4.857082 4.358720 1.746950 28 H 4.833501 3.261141 3.481521 4.331474 3.296701 29 H 4.277485 4.377455 4.306464 4.905744 3.868243 30 H 4.369763 3.800199 3.164217 4.291819 4.411384 31 H 4.462818 7.045878 7.192866 6.838361 5.400163 32 H 3.994081 5.625308 5.883224 5.740740 4.032341 33 H 3.539208 5.831213 6.271909 5.621756 3.947894 34 H 3.929948 7.744389 7.594590 6.883883 6.586276 35 H 2.690081 6.661441 6.536888 5.565366 5.777585 36 H 3.447334 7.511533 7.013503 6.389924 6.952060 37 H 4.768380 7.705454 7.167429 7.254485 6.987171 38 H 4.115640 7.126689 6.255462 6.441803 6.995431 39 H 4.272875 6.447503 5.784116 6.195271 6.109499 40 H 6.342419 8.135607 6.570025 6.836213 9.650331 41 H 6.617131 7.702532 6.000685 6.712221 9.431458 42 H 6.624874 8.549673 6.934939 7.462467 9.883488 26 27 28 29 30 26 H 0.000000 27 H 1.755745 0.000000 28 H 4.325628 3.378881 0.000000 29 H 4.268290 3.125860 1.750592 0.000000 30 H 4.923371 4.270910 1.750053 1.751597 0.000000 31 H 4.525427 3.719008 5.620762 4.133150 5.570104 32 H 3.625317 2.399974 3.917733 2.548153 4.120834 33 H 2.886694 2.360464 5.064929 3.997138 5.326593 34 H 5.131054 5.287817 7.286750 5.924024 6.814033 35 H 4.164398 4.867681 6.922046 5.883746 6.487617 36 H 5.524726 5.942610 7.359122 6.093055 6.544550 37 H 6.200911 5.617728 6.077030 4.387679 5.177720 38 H 6.199628 5.966156 5.958715 4.505121 4.694517 39 H 5.673544 4.995166 4.605453 3.000074 3.508614 40 H 8.980678 9.686353 8.906581 8.521852 7.420190 41 H 9.061022 9.535948 8.155595 7.918722 6.588270 42 H 9.283852 9.687453 8.652604 8.056103 7.004678 31 32 33 34 35 31 H 0.000000 32 H 1.748202 0.000000 33 H 1.749248 1.758820 0.000000 34 H 2.829986 4.065966 3.169396 0.000000 35 H 3.775966 4.416823 3.286389 1.747466 0.000000 36 H 4.071617 4.884445 4.272950 1.740680 1.761135 37 H 2.921835 3.506147 4.179509 3.344192 4.363964 38 H 4.159396 4.340694 4.903693 3.825423 4.245708 39 H 3.535534 3.196939 4.322236 4.424970 4.896959 40 H 9.626549 9.359898 9.499366 8.315228 7.478029 41 H 9.711597 9.195741 9.636722 8.892631 8.163486 42 H 9.188123 8.969757 9.363181 8.114499 7.627404 36 37 38 39 40 36 H 0.000000 37 H 3.439051 0.000000 38 H 3.077403 1.750142 0.000000 39 H 4.243631 1.751493 1.757235 0.000000 40 H 6.662443 7.833641 6.094336 7.214260 0.000000 41 H 7.375333 7.824499 6.099915 6.877965 1.762396 42 H 6.522272 6.991570 5.261335 6.374875 1.774673 41 42 41 H 0.000000 42 H 1.764166 0.000000 Interatomic angles: C1-C2-N3=121.5616 C2-N3-C4=119.3487 N3-C4-C5=121.3594 C2-C1-C6=121.1033 C1-C6-C7=123.7278 C6-C7-Si8=118.0821 C7-Si8-C9=110.0277 C7-Si8-C10=108.8001 C9-Si8-C10=105.3227 C7-Si8-C11=110.9164 C9-Si8-C11=110.4362 C10-Si8-C11=111.1825 C6-C7-Si12=110.1994 Si8-C7-Si12=117.9829 C7-Si12-C13=113.029 C7-Si12-C14=109.7027 C13-Si12-C14=106.9159 C7-Si12-C15=108.3936 C13-Si12-C15=108.2369 C14-Si12-C15=110.5579 C2-N3-C16=121.1332 C4-N3-C16=119.5179 C2-C1-H17=117.8672 C6-C1-H17=121.015 C1-C2-H18=121.487 N3-C2-H18=116.9493 N3-C4-H19=116.6407 C5-C4-H19=121.9974 C4-C5-H20=118.2526 C6-C7-H21=103.9413 Si8-C7-H21=102.5871 Si12-C7-H21=101.0018 Si8-C9-H22=108.3791 Si8-C9-H23=115.5951 H22-C9-H23=106.5814 Si8-C9-H24=111.3207 H22-C9-H24=106.8345 H23-C9-H24=107.6928 Si8-C10-H25=108.683 Si8-C10-H26=112.2702 H25-C10-H26=106.8441 Si8-C10-H27=113.6569 H25-C10-H27=107.149 H26-C10-H27=107.9021 Si8-C11-H28=110.0835 Si8-C11-H29=111.7617 H28-C11-H29=107.135 Si8-C11-H30=113.2563 H28-C11-H30=107.0598 H29-C11-H30=107.2423 Si12-C13-H31=107.6737 Si12-C13-H32=113.6212 H31-C13-H32=107.019 Si12-C13-H33=112.8357 H31-C13-H33=107.1012 H32-C13-H33=108.2349 Si12-C14-H34=108.5521 Si12-C14-H35=112.4031 H34-C14-H35=106.7995 Si12-C14-H36=114.2037 H34-C14-H36=106.3165 H35-C14-H36=108.1424 Si12-C15-H37=109.8195 Si12-C15-H38=113.3844 H37-C15-H38=107.1805 Si12-C15-H39=111.2143 H37-C15-H39=107.1772 H38-C15-H39=107.7965 N3-C16-H40=109.0103 N3-C16-H41=108.8151 H40-C16-H41=109.595 N3-C16-H42=109.0339 H40-C16-H42=110.6081 H41-C16-H42=109.7463 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.558096 -1.138259 0.342121 2 6 0 2.919881 -1.150091 0.457988 3 7 0 3.670739 -0.134028 0.011043 4 6 0 3.071955 0.922805 -0.573142 5 6 0 1.719774 0.984953 -0.708066 6 6 0 0.890419 -0.048210 -0.227830 7 6 0 -0.608734 -0.012010 -0.474542 8 14 0 -1.630633 -1.609113 -0.102297 9 6 0 -0.813686 -3.107974 -0.923147 10 6 0 -3.319926 -1.453102 -0.920044 11 6 0 -1.795752 -1.884444 1.753807 12 14 0 -1.348871 1.709757 0.103842 13 6 0 -3.201479 1.647413 0.411324 14 6 0 -1.057109 3.011352 -1.235997 15 6 0 -0.501208 2.211889 1.709807 16 6 0 5.159692 -0.155147 0.146413 17 1 0 1.019595 -1.974752 0.719358 18 1 0 3.435222 -1.974587 0.901707 19 1 0 3.713477 1.700098 -0.930931 20 1 0 1.300235 1.831515 -1.202262 21 1 0 -0.695299 0.078662 -1.566592 22 1 0 -1.547686 -3.909474 -0.982026 23 1 0 0.048137 -3.514815 -0.404269 24 1 0 -0.509548 -2.883318 -1.944129 25 1 0 -3.736954 -2.449546 -1.051418 26 1 0 -3.259306 -1.003532 -1.909617 27 1 0 -4.033284 -0.882536 -0.338325 28 1 0 -2.406085 -2.764193 1.948251 29 1 0 -2.280218 -1.043476 2.244669 30 1 0 -0.841092 -2.041956 2.251333 31 1 0 -3.507635 2.623486 0.785297 32 1 0 -3.494110 0.915364 1.157243 33 1 0 -3.772360 1.458401 -0.492343 34 1 0 -1.755399 3.831510 -1.079955 35 1 0 -1.243366 2.625707 -2.236458 36 1 0 -0.063008 3.449958 -1.222080 37 1 0 -0.941988 3.132188 2.087525 38 1 0 0.564930 2.389098 1.597615 39 1 0 -0.633172 1.453103 2.478716 40 1 0 5.603189 -0.032632 -0.829750 41 1 0 5.457471 -1.103742 0.562203 42 1 0 5.464614 0.643598 0.805174 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5542030 0.3057441 0.2303714 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1420.0615812018 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.66330260 A.U. after 9 cycles Convg = 0.9996D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000654088 0.010734947 -0.000716034 2 6 0.000009497 0.000008519 0.000010997 3 7 -0.000021504 0.000007213 -0.000002053 4 6 0.000010217 -0.000010023 -0.000015763 5 6 -0.000006373 -0.000042790 0.000029122 6 6 -0.001284910 -0.014213881 0.000830472 7 6 0.007033899 -0.000975597 0.000423459 8 14 0.000005277 -0.000014189 0.000006076 9 6 -0.000002542 -0.000015745 -0.000009467 10 6 0.000007129 0.000008501 0.000006402 11 6 0.000009510 0.000008913 -0.000002040 12 14 -0.005081757 0.004489215 -0.000540306 13 6 -0.000008695 0.000000382 0.000000403 14 6 -0.000006273 0.000005137 -0.000023553 15 6 0.000008152 0.000009820 0.000006483 16 6 0.000003965 -0.000001344 -0.000000539 17 1 0.000006370 0.000004397 0.000001264 18 1 0.000000444 -0.000004350 -0.000000627 19 1 0.000000193 0.000003619 0.000000233 20 1 0.000004005 0.000015483 0.000002764 21 1 0.000003977 0.000000281 -0.000005533 22 1 -0.000000173 -0.000007031 0.000005655 23 1 -0.000012520 0.000004646 -0.000013487 24 1 -0.000003824 -0.000002016 0.000000253 25 1 -0.000003661 -0.000001968 0.000000793 26 1 0.000002091 0.000003037 0.000002363 27 1 -0.000002253 0.000000783 -0.000004535 28 1 0.000002091 0.000000377 -0.000002916 29 1 -0.000000386 -0.000000170 0.000004292 30 1 0.000002268 -0.000002937 0.000005295 31 1 -0.000007060 0.000002969 -0.000000531 32 1 -0.000007373 -0.000007184 -0.000003061 33 1 0.000008513 0.000001581 0.000000983 34 1 0.000003540 -0.000004390 0.000001824 35 1 -0.000001293 -0.000001390 0.000007625 36 1 -0.000000950 -0.000013391 0.000009788 37 1 -0.000004347 0.000000280 -0.000006265 38 1 -0.000004001 0.000011147 -0.000012231 39 1 -0.000007805 -0.000001908 0.000002166 40 1 -0.000001413 -0.000001753 0.000001187 41 1 0.000000881 0.000001181 -0.000000622 42 1 0.000001181 -0.000000372 -0.000000335 ------------------------------------------------------------------- Cartesian Forces: Max 0.014213881 RMS 0.001820166 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000024( 1) 3 N 2 0.000000( 2) 1 0.000083( 42) 4 C 3 -0.000001( 3) 2 0.000052( 43) 1 -0.000110( 82) 0 5 C 4 -0.000032( 4) 3 0.000006( 44) 2 -0.000062( 83) 0 6 C 1 0.000002( 5) 2 0.000085( 45) 3 -0.000122( 84) 0 7 C 6 0.000012( 6) 1 -0.000018( 46) 2 -0.000068( 85) 0 8 Si 7 0.000001( 7) 6 0.000110( 47) 1 -0.000003( 86) 0 9 C 8 0.000018( 8) 7 0.000088( 48) 6 -0.000020( 87) 0 10 C 8 -0.000007( 9) 7 -0.000016( 49) 6 -0.000025( 88) 0 11 C 8 -0.000003( 10) 7 -0.000058( 50) 6 -0.000001( 89) 0 12 Si 7 0.000003( 11) 6 0.000176( 51) 1 -0.023770( 90) 0 13 C 12 0.000004( 12) 7 -0.000052( 52) 6 -0.000002( 91) 0 14 C 12 0.000000( 13) 7 -0.000069( 53) 6 0.000035( 92) 0 15 C 12 0.000012( 14) 7 0.000039( 54) 6 -0.000076( 93) 0 16 C 3 0.000000( 15) 2 0.000011( 55) 1 0.000000( 94) 0 17 H 1 -0.000006( 16) 2 0.000004( 56) 3 0.000008( 95) 0 18 H 2 -0.000001( 17) 1 -0.000001( 57) 6 0.000007( 96) 0 19 H 4 0.000000( 18) 3 0.000000( 58) 2 -0.000007( 97) 0 20 H 5 0.000002( 19) 4 -0.000008( 59) 3 -0.000028( 98) 0 21 H 7 0.000003( 20) 6 0.000011( 60) 1 -0.000007( 99) 0 22 H 9 -0.000001( 21) 8 0.000018( 61) 7 0.000004( 100) 0 23 H 9 -0.000004( 22) 8 -0.000002( 62) 7 0.000034( 101) 0 24 H 9 -0.000001( 23) 8 0.000008( 63) 7 -0.000002( 102) 0 25 H 10 0.000004( 24) 8 -0.000005( 64) 7 -0.000001( 103) 0 26 H 10 0.000000( 25) 8 -0.000005( 65) 7 -0.000007( 104) 0 27 H 10 0.000003( 26) 8 0.000005( 66) 7 -0.000006( 105) 0 28 H 11 0.000000( 27) 8 -0.000002( 67) 7 -0.000007( 106) 0 29 H 11 -0.000002( 28) 8 0.000002( 68) 7 -0.000007( 107) 0 30 H 11 0.000003( 29) 8 -0.000011( 69) 7 0.000001( 108) 0 31 H 13 -0.000002( 30) 12 0.000006( 70) 7 -0.000013( 109) 0 32 H 13 0.000005( 31) 12 0.000001( 71) 7 -0.000018( 110) 0 33 H 13 0.000000( 32) 12 -0.000004( 72) 7 -0.000016( 111) 0 34 H 14 -0.000001( 33) 12 0.000012( 73) 7 -0.000002( 112) 0 35 H 14 -0.000001( 34) 12 0.000000( 74) 7 -0.000015( 113) 0 36 H 14 0.000007( 35) 12 0.000004( 75) 7 0.000028( 114) 0 37 H 15 0.000000( 36) 12 -0.000005( 76) 7 0.000014( 115) 0 38 H 15 -0.000014( 37) 12 0.000020( 77) 7 0.000003( 116) 0 39 H 15 0.000007( 38) 12 -0.000004( 78) 7 0.000009( 117) 0 40 H 16 0.000001( 39) 3 0.000002( 79) 2 -0.000004( 118) 0 41 H 16 -0.000001( 40) 3 -0.000001( 80) 2 -0.000002( 119) 0 42 H 16 0.000000( 41) 3 -0.000001( 81) 2 -0.000002( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.023769999 RMS 0.002170149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 14 out of a maximum of 130 on scan point 5 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 2 3 4 6 5 7 8 10 9 11 13 12 14 Trust test= 1.19D+00 RLast= 3.69D-02 DXMaxT set to 7.07D-02 Eigenvalues --- 0.00045 0.00115 0.00231 0.00247 0.00379 Eigenvalues --- 0.00443 0.00604 0.01240 0.03250 0.03612 Eigenvalues --- 0.04124 0.06388 0.07621 0.07719 0.07829 Eigenvalues --- 0.07840 0.07895 0.08006 0.08085 0.08141 Eigenvalues --- 0.08204 0.08416 0.08589 0.08767 0.09196 Eigenvalues --- 0.09797 0.10391 0.12109 0.12316 0.15663 Eigenvalues --- 0.16812 0.17348 0.17778 0.18323 0.18420 Eigenvalues --- 0.18619 0.19080 0.19528 0.19832 0.20034 Eigenvalues --- 0.20346 0.20521 0.20825 0.21763 0.22198 Eigenvalues --- 0.23033 0.24046 0.24277 0.26032 0.28236 Eigenvalues --- 0.29722 0.30000 0.30182 0.30302 0.31061 Eigenvalues --- 0.31113 0.31383 0.31682 0.31899 0.32328 Eigenvalues --- 0.32467 0.32612 0.32830 0.33403 0.33618 Eigenvalues --- 0.33731 0.33961 0.34122 0.34377 0.34940 Eigenvalues --- 0.35108 0.35151 0.35564 0.36398 0.37330 Eigenvalues --- 0.37641 0.38276 0.38309 0.38348 0.38396 Eigenvalues --- 0.38413 0.38473 0.38510 0.38519 0.38560 Eigenvalues --- 0.38605 0.38750 0.38847 0.39029 0.39177 Eigenvalues --- 0.39292 0.39427 0.39499 0.39744 0.40290 Eigenvalues --- 0.40696 0.40917 0.41158 0.41247 0.41318 Eigenvalues --- 0.41620 0.43693 0.44523 0.44582 0.47222 Eigenvalues --- 0.47656 0.48385 0.49160 0.51824 0.56181 Eigenvalues --- 0.57920 0.59151 0.61704 0.70683 0.74230 Eigenvalues --- 0.80998 2.05671 3.45101 24.158611000.00000 RFO step: Lambda=-1.54466408D-06. Quartic linear search produced a step of 0.10653. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.58280 0.00002 0.00000 0.00004 0.00004 2.58284 r2 2.53247 0.00000 0.00001 -0.00009 -0.00008 2.53239 r3 2.54707 0.00000 -0.00001 0.00010 0.00009 2.54717 r4 2.57063 -0.00003 0.00001 -0.00011 -0.00010 2.57052 r5 2.64484 0.00000 0.00000 -0.00003 -0.00004 2.64480 r6 2.87191 0.00001 0.00002 -0.00035 -0.00032 2.87159 r7 3.65142 0.00000 0.00000 0.00003 0.00002 3.65144 r8 3.57941 0.00002 0.00004 0.00028 0.00032 3.57974 r9 3.55889 -0.00001 0.00002 0.00015 0.00017 3.55906 r10 3.55961 0.00000 0.00001 -0.00006 -0.00005 3.55956 r11 3.70638 0.00000 -0.00001 -0.00005 -0.00006 3.70632 r12 3.55077 0.00000 0.00002 0.00009 0.00011 3.55088 r13 3.57275 0.00000 -0.00006 -0.00014 -0.00020 3.57255 r14 3.56041 0.00001 0.00000 0.00004 0.00003 3.56045 r15 2.82560 0.00000 0.00000 -0.00001 -0.00001 2.82559 r16 2.01059 -0.00001 -0.00002 0.00000 -0.00002 2.01058 r17 2.01967 0.00000 0.00000 -0.00001 -0.00001 2.01966 r18 2.02099 0.00000 0.00000 0.00001 0.00001 2.02100 r19 2.01494 0.00000 0.00000 0.00002 0.00002 2.01496 r20 2.07723 0.00000 0.00000 0.00006 0.00006 2.07729 r21 2.05679 0.00000 -0.00001 -0.00004 -0.00005 2.05673 r22 2.05059 0.00000 0.00002 0.00007 0.00009 2.05068 r23 2.05744 0.00000 -0.00001 -0.00005 -0.00005 2.05738 r24 2.05631 0.00000 -0.00001 -0.00004 -0.00005 2.05626 r25 2.05715 0.00000 0.00000 0.00001 0.00001 2.05715 r26 2.04651 0.00000 0.00001 0.00006 0.00006 2.04658 r27 2.05648 0.00000 0.00000 0.00000 0.00000 2.05648 r28 2.05527 0.00000 0.00001 -0.00010 -0.00010 2.05518 r29 2.05600 0.00000 0.00000 0.00008 0.00008 2.05608 r30 2.05825 0.00000 0.00000 -0.00002 -0.00001 2.05823 r31 2.05096 0.00001 -0.00001 -0.00007 -0.00008 2.05088 r32 2.05124 0.00000 0.00000 0.00006 0.00006 2.05131 r33 2.05678 0.00000 0.00000 -0.00002 -0.00001 2.05677 r34 2.05654 0.00000 0.00001 0.00002 0.00003 2.05656 r35 2.05347 0.00001 -0.00002 0.00003 0.00001 2.05347 r36 2.05616 0.00000 0.00000 -0.00001 -0.00001 2.05615 r37 2.05333 -0.00001 0.00000 -0.00003 -0.00003 2.05329 r38 2.05658 0.00001 0.00002 0.00002 0.00004 2.05662 r39 2.03932 0.00000 0.00000 0.00005 0.00005 2.03938 r40 2.03651 0.00000 0.00000 -0.00002 -0.00001 2.03650 r41 2.03962 0.00000 0.00000 -0.00004 -0.00004 2.03959 a1 2.12165 0.00008 0.00001 -0.00001 0.00000 2.12165 a2 2.08303 0.00005 0.00000 -0.00001 0.00000 2.08303 a3 2.11812 0.00001 -0.00001 0.00002 0.00001 2.11813 a4 2.11365 0.00008 -0.00002 0.00004 0.00002 2.11367 a5 2.15946 -0.00002 0.00008 -0.00017 -0.00009 2.15937 a6 2.06092 0.00011 0.00003 0.00070 0.00074 2.06166 a7 1.92034 0.00009 -0.00005 0.00086 0.00081 1.92116 a8 1.89892 -0.00002 0.00002 -0.00124 -0.00122 1.89770 a9 1.93586 -0.00006 -0.00010 -0.00016 -0.00026 1.93560 a10 1.92334 0.00018 -0.00008 0.00126 0.00118 1.92453 a11 1.97273 -0.00005 0.00005 -0.00057 -0.00052 1.97221 a12 1.91467 -0.00007 0.00010 -0.00027 -0.00017 1.91450 a13 1.89183 0.00004 -0.00012 0.00013 0.00002 1.89184 a14 2.11417 0.00001 -0.00002 0.00021 0.00019 2.11436 a15 2.05717 0.00000 -0.00001 0.00005 0.00004 2.05721 a16 2.12035 0.00000 0.00000 -0.00003 -0.00002 2.12032 a17 2.03576 0.00000 0.00001 -0.00005 -0.00004 2.03572 a18 2.06390 -0.00001 0.00001 0.00000 0.00001 2.06390 a19 1.81412 0.00001 -0.00001 -0.00004 -0.00005 1.81407 a20 1.89157 0.00002 0.00008 -0.00003 0.00006 1.89163 a21 2.01751 0.00000 -0.00022 -0.00095 -0.00118 2.01634 a22 1.94291 0.00001 0.00015 0.00108 0.00123 1.94414 a23 1.89688 0.00000 0.00003 0.00045 0.00048 1.89736 a24 1.95949 -0.00001 0.00004 -0.00006 -0.00001 1.95947 a25 1.98369 0.00001 -0.00007 -0.00026 -0.00033 1.98336 a26 1.92132 0.00000 0.00004 0.00015 0.00019 1.92151 a27 1.95061 0.00000 0.00001 0.00049 0.00049 1.95110 a28 1.97669 -0.00001 -0.00004 -0.00075 -0.00079 1.97590 a29 1.87926 0.00001 -0.00003 0.00023 0.00020 1.87946 a30 1.98306 0.00000 0.00000 0.00032 0.00032 1.98339 a31 1.96935 0.00000 0.00004 -0.00043 -0.00039 1.96897 a32 1.89459 0.00001 -0.00004 0.00050 0.00045 1.89504 a33 1.96180 0.00000 -0.00012 -0.00054 -0.00066 1.96114 a34 1.99323 0.00000 0.00016 0.00012 0.00028 1.99351 a35 1.91671 -0.00001 0.00003 0.00004 0.00007 1.91678 a36 1.97893 0.00002 0.00005 0.00014 0.00020 1.97913 a37 1.94106 0.00000 -0.00010 -0.00014 -0.00024 1.94081 a38 1.90259 0.00000 0.00000 0.00010 0.00010 1.90269 a39 1.89918 0.00000 0.00000 -0.00002 -0.00002 1.89917 a40 1.90300 0.00000 0.00000 -0.00007 -0.00007 1.90293 d1 -0.00600 -0.00011 -0.00001 -0.00001 -0.00002 -0.00602 d2 0.01020 -0.00006 0.00000 0.00003 0.00003 0.01023 d3 -0.02122 -0.00012 0.00007 -0.00019 -0.00011 -0.02133 d4 3.06435 -0.00007 0.00003 -0.00066 -0.00064 3.06372 d6 5.41423 -0.00002 0.00001 0.00316 0.00318 5.41740 d7 3.40865 -0.00002 -0.00008 0.00265 0.00257 3.41123 d8 1.26892 0.00000 -0.00014 0.00281 0.00267 1.27159 d10 3.49553 0.00000 0.00055 -0.00003 0.00052 3.49605 d11 1.41489 0.00004 0.00051 0.00042 0.00093 1.41582 d12 5.58958 -0.00008 0.00041 -0.00009 0.00033 5.58991 d13 3.13839 0.00000 0.00001 0.00142 0.00143 3.13982 d14 3.14430 0.00001 -0.00005 0.00021 0.00016 3.14446 d15 3.12994 0.00001 0.00005 0.00004 0.00008 3.13002 d16 3.16179 -0.00001 0.00001 -0.00015 -0.00014 3.16164 d17 3.17078 -0.00003 0.00004 -0.00060 -0.00056 3.17022 d18 4.23257 -0.00001 0.00003 -0.00001 0.00002 4.23260 d19 3.45951 0.00000 0.00162 0.01057 0.01219 3.47170 d20 1.37365 0.00003 0.00176 0.01165 0.01341 1.38706 d21 5.50523 0.00000 0.00179 0.01119 0.01299 5.51821 d22 2.76247 0.00000 -0.00089 -0.00272 -0.00361 2.75886 d23 0.70349 -0.00001 -0.00095 -0.00305 -0.00400 0.69949 d24 4.84301 -0.00001 -0.00090 -0.00254 -0.00344 4.83956 d25 3.10257 -0.00001 0.00017 -0.00175 -0.00159 3.10099 d26 1.02687 -0.00001 0.00013 -0.00223 -0.00210 1.02477 d27 5.19365 0.00000 0.00016 -0.00209 -0.00193 5.19172 d28 3.08096 -0.00001 -0.00033 -0.00532 -0.00565 3.07531 d29 1.01562 -0.00002 -0.00029 -0.00565 -0.00594 1.00968 d30 5.13997 -0.00002 -0.00032 -0.00542 -0.00574 5.13423 d31 2.79226 0.00000 0.00078 0.00578 0.00655 2.79881 d32 0.73432 -0.00001 0.00088 0.00567 0.00655 0.74087 d33 4.85888 0.00003 0.00088 0.00629 0.00717 4.86604 d34 3.20776 0.00001 0.00019 0.00117 0.00136 3.20912 d35 1.11576 0.00000 0.00011 0.00101 0.00112 1.11688 d36 5.27539 0.00001 0.00013 0.00113 0.00126 5.27665 d37 2.15982 0.00000 -0.00036 -0.01608 -0.01644 2.14338 d38 6.35767 0.00000 -0.00037 -0.01645 -0.01683 6.34085 d39 4.26891 0.00000 -0.00036 -0.01599 -0.01635 4.25255 d5 6.20069 0.00000 0.00017 -0.00040 -0.00023 6.20045 d9 2.35619 -0.02377 0.00000 0.00000 0.00000 2.35619 Item Value Threshold Converged? Maximum Force 0.000176 0.002500 YES RMS Force 0.000033 0.001667 YES Maximum Displacement 0.016827 0.010000 NO RMS Displacement 0.003708 0.006667 YES Predicted change in Energy=-7.305378D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.366779( 1) 3 3 N 2 1.340082( 2) 1 121.562( 42) 4 4 C 3 1.347902( 3) 2 119.349( 43) 1 -0.345( 82) 0 5 5 C 4 1.360261( 4) 3 121.360( 44) 2 0.586( 83) 0 6 6 C 1 1.399567( 5) 2 121.104( 45) 3 -1.222( 84) 0 7 7 C 6 1.519578( 6) 1 123.723( 46) 2 175.538( 85) 0 8 8 Si 7 1.932260( 7) 6 118.124( 47) 1 355.260( 86) 0 9 9 C 8 1.894314( 8) 7 110.074( 48) 6 310.394( 87) 0 10 10 C 8 1.883374( 9) 7 108.730( 49) 6 195.449( 88) 0 11 11 C 8 1.883640( 10) 7 110.902( 50) 6 72.857( 89) 0 12 12 Si 7 1.961299( 11) 6 110.267( 51) 1 135.000( 90) 0 13 13 C 12 1.879045( 12) 7 112.999( 52) 6 200.309( 91) 0 14 14 C 12 1.890514( 13) 7 109.693( 53) 6 81.120( 92) 0 15 15 C 12 1.884107( 14) 7 108.395( 54) 6 320.278( 93) 0 16 16 C 3 1.495237( 15) 2 121.144( 55) 1 179.898( 94) 0 17 17 H 1 1.063953( 16) 2 117.870( 56) 3 180.164( 95) 0 18 18 H 2 1.068760( 17) 1 121.486( 57) 6 179.337( 96) 0 19 19 H 4 1.069467( 18) 3 116.638( 58) 2 181.149( 97) 0 20 20 H 5 1.066268( 19) 4 118.253( 59) 3 181.640( 98) 0 21 21 H 7 1.099255( 20) 6 103.938( 60) 1 242.510( 99) 0 22 22 H 9 1.088377( 21) 8 108.382( 61) 7 198.914(100) 0 23 23 H 9 1.085171( 22) 8 115.528( 62) 7 79.473(101) 0 24 24 H 9 1.088720( 23) 8 111.391( 63) 7 316.170(102) 0 25 25 H 10 1.088126( 24) 8 108.711( 64) 7 158.071(103) 0 26 26 H 10 1.088599( 25) 8 112.269( 65) 7 40.078(104) 0 27 27 H 10 1.083002( 26) 8 113.638( 66) 7 277.287(105) 0 28 28 H 11 1.088242( 27) 8 110.094( 67) 7 177.674(106) 0 29 29 H 11 1.087552( 28) 8 111.790( 68) 7 58.715(107) 0 30 30 H 11 1.088033( 29) 8 113.211( 69) 7 297.464(108) 0 31 31 H 13 1.089170( 30) 12 107.685( 70) 7 176.202(109) 0 32 32 H 13 1.085282( 31) 12 113.640( 71) 7 57.850(110) 0 33 33 H 13 1.085504( 32) 12 112.813( 72) 7 294.170(111) 0 34 34 H 14 1.088394( 33) 12 108.578( 73) 7 160.360(112) 0 35 35 H 14 1.088286( 34) 12 112.365( 74) 7 42.449(113) 0 36 36 H 14 1.086652( 35) 12 114.220( 75) 7 278.804(114) 0 37 37 H 15 1.088069( 36) 12 109.823( 76) 7 183.869(115) 0 38 38 H 15 1.086555( 37) 12 113.396( 77) 7 63.993(116) 0 39 39 H 15 1.088317( 38) 12 111.200( 78) 7 302.330(117) 0 40 40 H 16 1.079192( 39) 3 109.016( 79) 2 122.807(118) 0 41 41 H 16 1.077668( 40) 3 108.814( 80) 2 363.304(119) 0 42 42 H 16 1.079303( 41) 3 109.030( 81) 2 243.653(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.366779 3 7 0 1.141853 0.000000 2.068199 4 6 0 2.319720 -0.007076 1.412897 5 6 0 2.373660 -0.002333 0.053714 6 6 0 1.198078 0.025556 -0.723011 7 6 0 1.271564 -0.071224 -2.237722 8 14 0 -0.368819 -0.378959 -3.211411 9 6 0 -1.312610 -1.835055 -2.451495 10 6 0 0.060356 -0.922098 -4.962955 11 6 0 -1.444614 1.167220 -3.221276 12 14 0 2.521486 1.265006 -2.944035 13 6 0 2.241969 1.642368 -4.763452 14 6 0 4.294096 0.628569 -2.780194 15 6 0 2.298043 2.861871 -1.969377 16 6 0 1.130956 0.002269 3.563395 17 1 0 -0.940545 0.002692 -0.497356 18 1 0 -0.911364 -0.008892 1.924976 19 1 0 3.203344 -0.025937 2.015070 20 1 0 3.331541 -0.035226 -0.413522 21 1 0 1.833482 -0.998872 -2.416826 22 1 0 -2.028017 -2.200977 -3.185565 23 1 0 -1.878987 -1.608020 -1.554128 24 1 0 -0.645347 -2.663897 -2.221076 25 1 0 -0.789857 -1.457599 -5.380559 26 1 0 0.906829 -1.606169 -4.987008 27 1 0 0.278930 -0.098710 -5.631648 28 1 0 -2.344990 0.992507 -3.806997 29 1 0 -0.930118 2.014149 -3.669353 30 1 0 -1.764672 1.473277 -2.227441 31 1 0 2.931120 2.436972 -5.046236 32 1 0 1.240446 1.996561 -4.985568 33 1 0 2.452342 0.793521 -5.406507 34 1 0 4.927942 1.187321 -3.466225 35 1 0 4.384055 -0.421152 -3.052885 36 1 0 4.725007 0.759142 -1.791216 37 1 0 2.932576 3.640897 -2.386963 38 1 0 2.557117 2.765795 -0.918543 39 1 0 1.271312 3.218063 -2.027533 40 1 0 1.680388 -0.855266 3.920344 41 1 0 0.110004 -0.055055 3.903601 42 1 0 1.582044 0.916720 3.917224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366779 0.000000 3 N 2.362473 1.340082 0.000000 4 C 2.716142 2.320189 1.347902 0.000000 5 C 2.374269 2.712638 2.361250 1.360261 0.000000 6 C 1.399567 2.408997 2.791893 2.412726 1.409281 7 C 2.574752 3.822876 4.308464 3.798654 2.543628 8 Si 3.254658 4.608629 5.504546 5.361974 4.280664 9 C 3.331696 4.435041 5.460719 5.609711 4.819080 10 C 5.048250 6.396830 7.173355 6.825941 5.600385 11 C 3.718324 4.949703 6.002563 6.084796 5.164555 12 Si 4.077434 5.151820 5.350338 4.543320 3.257990 13 C 5.514913 6.730790 7.111897 6.393277 5.091903 14 C 5.154012 6.002645 5.817100 4.678058 3.480970 15 C 4.165303 4.959964 5.082234 4.435211 3.507460 16 C 3.738563 2.470666 1.495237 2.457211 3.723197 17 H 1.063953 2.087973 3.304310 3.778689 3.359711 18 H 2.129835 1.068760 2.058225 3.271411 3.780614 19 H 3.784520 3.268389 2.062339 1.069467 2.129753 20 H 3.357292 3.777550 3.309821 2.088153 1.066268 21 H 3.193814 4.321466 4.646671 3.985833 2.718171 22 H 4.370924 5.448026 6.518774 6.697901 5.890817 23 H 2.920896 3.827273 4.983217 5.384738 4.821659 24 H 3.527888 4.515033 5.356147 5.390369 4.623094 25 H 5.630176 6.948024 7.831992 7.610817 6.454221 26 H 5.317177 6.616096 7.239542 6.746269 5.489332 27 H 5.639416 7.004680 7.748680 7.334769 6.059747 28 H 4.580096 5.766456 6.903701 7.071491 6.177415 29 H 4.287898 5.503140 6.424124 6.362080 5.370510 30 H 3.200954 4.266501 5.391749 5.667959 4.950443 31 H 6.324144 7.460366 7.730168 6.933079 5.680710 32 H 5.511882 6.773276 7.331549 6.791152 5.538422 33 H 5.989489 7.247142 7.630091 6.867519 5.518477 34 H 6.140770 7.003733 6.809850 5.659968 4.508836 35 H 5.358863 6.239450 6.075750 4.937220 3.723983 36 H 5.109838 5.733666 5.320749 4.079073 3.084225 37 H 5.249165 5.995559 6.025886 5.303041 4.420681 38 H 3.877137 4.405811 4.309666 3.630535 2.939638 39 H 4.010368 4.847012 5.210347 4.830864 3.989701 40 H 4.350205 3.174252 2.109962 2.723135 4.019820 41 H 3.905538 2.539802 2.106286 3.329977 4.466379 42 H 4.322948 3.138153 2.110221 2.769335 4.049447 6 7 8 9 10 6 C 0.000000 7 C 1.519578 0.000000 8 Si 2.968322 1.932260 0.000000 9 C 3.571146 3.136041 1.894314 0.000000 10 C 4.491056 3.101274 1.883374 3.004323 0.000000 11 C 3.811633 3.143047 1.883640 3.102199 3.108638 12 Si 2.867157 1.961299 3.335862 4.955125 3.862204 13 C 4.475372 3.202716 3.648398 5.483853 3.372791 14 C 3.765761 3.149554 4.789973 6.132914 5.009348 15 C 3.287557 3.119089 4.376960 5.943935 5.318568 16 C 4.286995 5.803287 6.949292 6.747272 8.642875 17 H 2.150617 2.815629 2.799755 2.708211 4.668899 18 H 3.385671 4.700757 5.178202 4.759135 7.015823 19 H 3.394234 4.671195 6.340432 6.604313 7.705472 20 H 2.156651 2.751819 4.651774 5.381529 5.673141 21 H 2.078990 1.099255 2.421939 3.255503 3.103649 22 H 4.629181 4.039986 2.464417 1.088377 3.025880 23 H 3.581572 3.571416 2.556910 1.085171 3.981412 24 H 3.588255 3.224403 2.505628 1.088720 3.324121 25 H 5.276779 4.006110 2.458849 2.999193 1.088126 26 H 4.574825 3.169804 2.507203 3.377443 1.088599 27 H 4.995498 3.536214 2.521045 3.957432 1.083002 28 H 4.795759 4.083333 2.478083 3.301257 3.284455 29 H 4.143025 3.353469 2.500347 4.055348 3.357974 30 H 3.624513 3.406511 2.519400 3.346583 4.068364 31 H 5.244868 4.114963 4.710164 6.556838 4.419453 32 H 4.696387 3.439093 3.373494 5.255559 3.148284 33 H 4.908980 3.490447 3.761929 5.460437 2.976858 34 H 4.773553 4.057371 5.529362 7.007776 5.512099 35 H 3.972192 3.236439 4.755704 5.900235 4.753281 36 H 3.757451 3.579825 5.409186 6.604441 5.886040 37 H 4.341419 4.069531 5.266704 6.929056 5.975475 38 H 3.064984 3.382537 4.869068 6.204236 6.015948 39 H 3.449528 3.295996 4.126762 5.691256 5.217667 40 H 4.750707 6.221225 7.435594 7.107627 9.030059 41 H 4.753518 6.250226 7.138458 6.751257 8.908986 42 H 4.740609 6.241458 7.503472 7.517437 9.195344 11 12 13 14 15 11 C 0.000000 12 Si 3.976980 0.000000 13 C 4.024297 1.879045 0.000000 14 C 5.780787 1.890514 3.028585 0.000000 15 C 4.294948 1.884107 3.049129 3.103109 0.000000 16 C 7.349996 6.773088 8.559244 7.116097 6.336480 17 H 3.004988 4.423272 5.569247 5.744958 4.564012 18 H 5.305799 6.092170 7.576624 7.045694 5.805821 19 H 7.102567 5.169543 7.046690 4.961116 5.003480 20 H 5.669305 2.958088 4.787836 2.639749 3.447023 21 H 4.010612 2.424138 3.556637 2.972411 3.914251 22 H 3.418535 5.724452 5.957667 6.938283 6.769515 23 H 3.266499 5.436017 6.151996 6.679261 6.131879 24 H 4.039391 5.097821 5.774442 5.962470 6.265860 25 H 3.461341 4.930945 4.379793 6.079521 6.311031 26 H 4.042126 3.876146 3.519314 4.619271 5.568210 27 H 3.222278 3.756600 2.763809 4.978080 5.123874 28 H 1.088242 4.949904 4.730467 6.727870 5.331897 29 H 1.087552 3.605672 3.376004 5.477486 3.745608 30 H 1.088033 4.350635 4.744798 6.142291 4.301214 31 H 4.908136 2.441425 1.089170 3.203587 3.169920 32 H 3.318144 2.518748 1.085282 4.007475 3.311296 33 H 4.483431 2.508157 1.085504 3.211975 4.014442 34 H 6.377294 2.463686 3.017336 1.088394 3.458473 35 H 6.043564 2.514784 3.431135 1.088286 4.037780 36 H 6.346324 2.537794 3.972374 1.086652 3.216110 37 H 5.096563 2.474709 3.180999 3.329037 1.088069 38 H 4.885886 2.521161 4.018050 3.324240 1.086555 39 H 3.606554 2.493460 3.303065 4.050828 1.088317 40 H 8.053498 7.233443 9.053279 7.343736 6.991954 41 H 7.394232 7.378883 9.085390 7.914991 6.912874 42 H 7.757679 6.934026 8.735914 7.231436 6.240860 16 17 18 19 20 16 C 0.000000 17 H 4.558598 0.000000 18 H 2.618323 2.422535 0.000000 19 H 2.587064 4.846124 4.115729 0.000000 20 H 4.545311 4.273077 4.844741 2.431991 0.000000 21 H 6.104005 3.518910 5.231203 4.739707 2.680676 22 H 7.770577 3.642145 5.671841 7.690549 6.410894 23 H 6.151571 2.142857 3.949388 6.408763 5.560959 24 H 6.612398 3.188895 4.930473 6.302078 5.098314 25 H 9.263642 5.099101 7.448782 8.525880 6.609124 26 H 8.703258 5.114509 7.323431 7.536591 5.409609 27 H 9.234986 5.278103 7.650323 8.187172 6.045768 28 H 8.208865 3.729065 5.992796 8.106645 6.692900 29 H 7.785136 3.756013 5.948913 7.318478 5.741264 30 H 6.639451 2.415574 4.490827 6.702814 5.615805 31 H 9.126561 6.450412 8.327348 7.483453 5.266321 32 H 8.779177 5.373666 7.510509 7.546681 5.422586 33 H 9.101170 6.019707 8.106111 7.504353 5.137092 34 H 8.076943 6.682565 8.037006 5.872889 3.655422 35 H 7.384924 5.921295 7.279458 5.218662 2.867570 36 H 6.493221 5.860442 6.794751 4.173681 2.114428 37 H 7.203625 5.639878 6.832983 5.735580 4.191363 38 H 5.455161 4.477251 5.273979 4.100909 2.949660 39 H 6.451318 4.191940 5.549743 5.531629 4.175341 40 H 1.079192 5.207826 3.378612 2.576287 4.709689 41 H 1.077668 4.524976 2.227168 3.624383 5.386673 42 H 1.079303 5.165986 3.323085 2.671218 4.766791 21 22 23 24 25 21 H 0.000000 22 H 4.116696 0.000000 23 H 3.859759 1.742239 0.000000 24 H 2.992527 1.748231 1.755438 0.000000 25 H 3.984477 2.627479 3.981257 3.385022 0.000000 26 H 2.798809 3.494612 4.421023 3.343414 1.748056 27 H 3.682663 3.965457 4.853947 4.366518 1.746978 28 H 4.832991 3.268790 3.472077 4.332808 3.301144 29 H 4.276050 4.382547 4.300540 4.905376 3.873104 30 H 4.369679 3.806244 3.156075 4.285922 4.413893 31 H 4.463589 7.040291 7.189847 6.840431 5.396769 32 H 3.990332 5.616243 5.873555 5.737464 4.026086 33 H 3.540319 5.828655 6.274444 5.629955 3.947160 34 H 3.931458 7.742396 7.602916 6.887948 6.584338 35 H 2.691422 6.655828 6.548330 5.569263 5.767292 36 H 3.441354 7.503989 7.019431 6.382999 6.943418 37 H 4.768266 7.705371 7.169093 7.251171 6.986615 38 H 4.115971 7.129633 6.262048 6.436919 6.996348 39 H 4.272017 6.449233 5.782696 6.189385 6.111711 40 H 6.340646 8.127555 6.573099 6.811551 9.642184 41 H 6.618834 7.709240 6.012868 6.699871 9.432524 42 H 6.622152 8.555827 6.949009 7.447201 9.884942 26 27 28 29 30 26 H 0.000000 27 H 1.755635 0.000000 28 H 4.326647 3.377138 0.000000 29 H 4.268172 3.126751 1.750589 0.000000 30 H 4.922917 4.270372 1.750116 1.751609 0.000000 31 H 4.521974 3.715709 5.608879 4.121133 5.561004 32 H 3.618145 2.394179 3.905445 2.538519 4.112398 33 H 2.884979 2.360188 5.060872 3.993579 5.324635 34 H 5.126960 5.287367 7.283517 5.919609 6.812300 35 H 4.151650 4.858605 6.917164 5.878023 6.486683 36 H 5.512374 5.937376 7.355454 6.089572 6.543410 37 H 6.196418 5.617338 6.073152 4.383063 5.175729 38 H 6.195961 5.967318 5.959729 4.504746 4.696986 39 H 5.671381 4.997544 4.604045 2.998545 3.507341 40 H 8.972356 9.683854 8.906725 8.523602 7.421982 41 H 9.060011 9.536845 8.159516 7.919160 6.590894 42 H 9.279344 9.690725 8.665502 8.066688 7.019058 31 32 33 34 35 31 H 0.000000 32 H 1.748148 0.000000 33 H 1.749272 1.758747 0.000000 34 H 2.836434 4.069508 3.169916 0.000000 35 H 3.775360 4.411675 3.278183 1.747527 0.000000 36 H 4.077782 4.886436 4.270424 1.740740 1.761008 37 H 2.919105 3.509970 4.178017 3.341605 4.364686 38 H 4.157626 4.343505 4.903332 3.821397 4.248499 39 H 3.532370 3.200467 4.323275 4.423199 4.897387 40 H 9.633417 9.361717 9.502872 8.323472 7.491608 41 H 9.709195 9.192624 9.637673 8.892151 8.172773 42 H 9.191016 8.974544 9.365071 8.110707 7.630437 36 37 38 39 40 36 H 0.000000 37 H 3.445612 0.000000 38 H 3.080254 1.750152 0.000000 39 H 4.246193 1.751508 1.757186 0.000000 40 H 6.670678 7.846375 6.107010 7.220568 0.000000 41 H 7.375100 7.822926 6.099068 6.873157 1.762590 42 H 6.518384 6.999132 5.268253 6.382231 1.774716 41 42 41 H 0.000000 42 H 1.763926 0.000000 Interatomic angles: C1-C2-N3=121.5617 C2-N3-C4=119.3487 N3-C4-C5=121.3599 C2-C1-C6=121.1042 C1-C6-C7=123.7228 C6-C7-Si8=118.1244 C7-Si8-C9=110.0741 C7-Si8-C10=108.7303 C9-Si8-C10=105.3632 C7-Si8-C11=110.9016 C9-Si8-C11=110.3962 C10-Si8-C11=111.2228 C6-C7-Si12=110.2672 Si8-C7-Si12=117.9085 C7-Si12-C13=112.9993 C7-Si12-C14=109.693 C13-Si12-C14=106.9178 C7-Si12-C15=108.3945 C13-Si12-C15=108.2424 C14-Si12-C15=110.5906 C2-N3-C16=121.1441 C4-N3-C16=119.5068 C2-C1-H17=117.8696 C6-C1-H17=121.0115 C1-C2-H18=121.4856 N3-C2-H18=116.9505 N3-C4-H19=116.6382 C5-C4-H19=121.9994 C4-C5-H20=118.253 C6-C7-H21=103.9383 Si8-C7-H21=102.56 Si12-C7-H21=100.9815 Si8-C9-H22=108.3824 Si8-C9-H23=115.5277 H22-C9-H23=106.5594 Si8-C9-H24=111.3911 H22-C9-H24=106.837 H23-C9-H24=107.7065 Si8-C10-H25=108.7108 Si8-C10-H26=112.2694 H25-C10-H26=106.848 Si8-C10-H27=113.6382 H25-C10-H27=107.1509 H26-C10-H27=107.8896 Si8-C11-H28=110.0943 Si8-C11-H29=111.7899 H28-C11-H29=107.1384 Si8-C11-H30=113.211 H28-C11-H30=107.0622 H29-C11-H30=107.2439 Si12-C13-H31=107.6851 Si12-C13-H32=113.6397 H31-C13-H32=107.0176 Si12-C13-H33=112.8134 H31-C13-H33=107.1014 H32-C13-H33=108.2288 Si12-C14-H34=108.5781 Si12-C14-H35=112.3652 H34-C14-H35=106.8044 Si12-C14-H36=114.22 H34-C14-H36=106.322 H35-C14-H36=108.1297 Si12-C15-H37=109.8234 Si12-C15-H38=113.3957 H37-C15-H38=107.1832 Si12-C15-H39=111.2003 H37-C15-H39=107.1777 H38-C15-H39=107.7921 N3-C16-H40=109.0159 N3-C16-H41=108.8143 H40-C16-H41=109.6113 N3-C16-H42=109.0299 H40-C16-H42=110.6114 H41-C16-H42=109.7262 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.559774 -1.136860 0.343253 2 6 0 2.921614 -1.148177 0.458796 3 7 0 3.671979 -0.131989 0.011435 4 6 0 3.072658 0.924512 -0.572913 5 6 0 1.720477 0.986159 -0.707517 6 6 0 0.891552 -0.047158 -0.226674 7 6 0 -0.607406 -0.012000 -0.473675 8 14 0 -1.629377 -1.609361 -0.102677 9 6 0 -0.809934 -3.109684 -0.918749 10 6 0 -3.316141 -1.452930 -0.925753 11 6 0 -1.799017 -1.882675 1.753292 12 14 0 -1.351008 1.708425 0.104153 13 6 0 -3.203618 1.641587 0.411042 14 6 0 -1.062026 3.009812 -1.236342 15 6 0 -0.504904 2.212445 1.710370 16 6 0 5.161116 -0.153110 0.144695 17 1 0 1.021619 -1.973360 0.720944 18 1 0 3.437345 -1.972465 0.902438 19 1 0 3.713849 1.701988 -0.930911 20 1 0 1.300483 1.832695 -1.201389 21 1 0 -0.693747 0.078759 -1.565769 22 1 0 -1.547262 -3.907091 -0.989833 23 1 0 0.042311 -3.522800 -0.389023 24 1 0 -0.490596 -2.883969 -1.934814 25 1 0 -3.732017 -2.449234 -1.061562 26 1 0 -3.252699 -1.000153 -1.913688 27 1 0 -4.031839 -0.884595 -0.344663 28 1 0 -2.410637 -2.761599 1.947414 29 1 0 -2.283249 -1.040808 2.242730 30 1 0 -0.845237 -2.040888 2.252378 31 1 0 -3.511514 2.615074 0.790272 32 1 0 -3.495582 0.904974 1.152657 33 1 0 -3.773756 1.456683 -0.493984 34 1 0 -1.757225 3.831965 -1.077081 35 1 0 -1.254106 2.624491 -2.235842 36 1 0 -0.066594 3.445528 -1.227445 37 1 0 -0.948456 3.131217 2.088542 38 1 0 0.560728 2.392782 1.598533 39 1 0 -0.634782 1.452802 2.478815 40 1 0 5.603280 -0.046701 -0.833990 41 1 0 5.458190 -1.095275 0.575324 42 1 0 5.468172 0.655473 0.790298 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5544858 0.3055878 0.2303388 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1420.0443454684 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -1133.66330249 A.U. after 9 cycles Convg = 0.4813D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000650046 0.010763824 -0.000733608 2 6 -0.000006003 -0.000015078 0.000004478 3 7 0.000015306 -0.000002783 -0.000006148 4 6 -0.000002235 0.000007315 0.000017923 5 6 -0.000010674 0.000057283 -0.000027151 6 6 -0.001262078 -0.014270554 0.000866341 7 6 0.007034098 -0.001052217 0.000331212 8 14 -0.000009038 -0.000010926 0.000001324 9 6 0.000014638 -0.000001100 0.000011512 10 6 -0.000004454 0.000026882 -0.000024434 11 6 -0.000014514 -0.000008696 0.000009800 12 14 -0.005094133 0.004485609 -0.000508846 13 6 0.000030302 0.000024139 -0.000006860 14 6 -0.000009113 0.000001514 0.000022721 15 6 -0.000008766 -0.000004654 -0.000006950 16 6 -0.000004743 -0.000000714 0.000002727 17 1 -0.000024008 -0.000023991 -0.000021995 18 1 -0.000001402 0.000007302 -0.000000477 19 1 -0.000000508 -0.000003741 -0.000000062 20 1 -0.000009158 -0.000005526 -0.000000581 21 1 0.000004641 0.000006800 0.000023470 22 1 0.000005947 0.000000150 -0.000001887 23 1 -0.000001162 0.000030873 0.000027973 24 1 0.000005672 -0.000000803 -0.000002901 25 1 -0.000005784 0.000002270 0.000007668 26 1 -0.000006511 -0.000011266 0.000003003 27 1 -0.000024317 -0.000042743 0.000005966 28 1 -0.000004020 0.000000592 0.000006725 29 1 0.000003929 0.000004038 0.000002657 30 1 -0.000005007 -0.000000451 -0.000007859 31 1 0.000014143 -0.000005259 0.000002052 32 1 0.000020997 0.000019597 0.000004617 33 1 -0.000001348 0.000017385 0.000013379 34 1 -0.000010035 0.000009718 -0.000009978 35 1 0.000000743 0.000003823 0.000002130 36 1 0.000010627 -0.000004646 -0.000013604 37 1 -0.000001220 0.000000143 0.000000752 38 1 0.000006526 -0.000007267 0.000006422 39 1 0.000003225 0.000002692 -0.000000154 40 1 0.000000891 0.000001308 -0.000001448 41 1 -0.000001175 -0.000000505 0.000000480 42 1 -0.000000235 -0.000000337 -0.000000385 ------------------------------------------------------------------- Cartesian Forces: Max 0.014270554 RMS 0.001825431 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000011( 1) 3 N 2 -0.000018( 2) 1 -0.000115( 42) 4 C 3 -0.000015( 3) 2 -0.000112( 43) 1 0.000229( 82) 0 5 C 4 0.000027( 4) 3 -0.000064( 44) 2 0.000114( 83) 0 6 C 1 0.000001( 5) 2 -0.000045( 45) 3 0.000271( 84) 0 7 C 6 -0.000028( 6) 1 -0.000112( 46) 2 0.000143( 85) 0 8 Si 7 0.000020( 7) 6 -0.000566( 47) 1 -0.000041( 86) 0 9 C 8 -0.000021( 8) 7 -0.000156( 48) 6 0.000128( 87) 0 10 C 8 0.000005( 9) 7 0.000198( 49) 6 0.000120( 88) 0 11 C 8 0.000007( 10) 7 0.000033( 50) 6 -0.000066( 89) 0 12 Si 7 0.000062( 11) 6 -0.000531( 51) 1 -0.023515( 90) 0 13 C 12 -0.000011( 12) 7 0.000339( 52) 6 0.000035( 91) 0 14 C 12 -0.000011( 13) 7 0.000060( 53) 6 0.000018( 92) 0 15 C 12 -0.000008( 14) 7 -0.000017( 54) 6 0.000027( 93) 0 16 C 3 0.000001( 15) 2 -0.000012( 55) 1 0.000004( 94) 0 17 H 1 0.000031( 16) 2 0.000017( 56) 3 -0.000043( 95) 0 18 H 2 0.000001( 17) 1 -0.000002( 57) 6 -0.000013( 96) 0 19 H 4 0.000000( 18) 3 0.000000( 58) 2 0.000007( 97) 0 20 H 5 -0.000008( 19) 4 0.000009( 59) 3 0.000010( 98) 0 21 H 7 -0.000007( 20) 6 -0.000047( 60) 1 -0.000015( 99) 0 22 H 9 -0.000003( 21) 8 -0.000006( 61) 7 0.000009( 100) 0 23 H 9 0.000030( 22) 8 -0.000057( 62) 7 -0.000014( 101) 0 24 H 9 0.000003( 23) 8 -0.000010( 63) 7 -0.000004( 102) 0 25 H 10 0.000000( 24) 8 -0.000020( 64) 7 0.000003( 103) 0 26 H 10 0.000002( 25) 8 -0.000004( 65) 7 0.000025( 104) 0 27 H 10 -0.000041( 26) 8 0.000040( 66) 7 -0.000037( 105) 0 28 H 11 0.000000( 27) 8 0.000006( 67) 7 0.000014( 106) 0 29 H 11 0.000004( 28) 8 -0.000001( 68) 7 -0.000009( 107) 0 30 H 11 -0.000006( 29) 8 0.000011( 69) 7 -0.000010( 108) 0 31 H 13 0.000005( 30) 12 -0.000014( 70) 7 0.000025( 109) 0 32 H 13 -0.000014( 31) 12 0.000004( 71) 7 0.000048( 110) 0 33 H 13 -0.000022( 32) 12 -0.000002( 72) 7 -0.000005( 111) 0 34 H 14 0.000005( 33) 12 -0.000033( 73) 7 -0.000005( 112) 0 35 H 14 -0.000004( 34) 12 0.000003( 74) 7 -0.000002( 113) 0 36 H 14 -0.000009( 35) 12 0.000031( 75) 7 -0.000006( 114) 0 37 H 15 -0.000001( 36) 12 0.000002( 76) 7 0.000001( 115) 0 38 H 15 0.000008( 37) 12 -0.000016( 77) 7 0.000006( 116) 0 39 H 15 -0.000002( 38) 12 0.000006( 78) 7 -0.000004( 117) 0 40 H 16 -0.000001( 39) 3 -0.000002( 79) 2 0.000003( 118) 0 41 H 16 0.000001( 40) 3 0.000000( 80) 2 0.000001( 119) 0 42 H 16 -0.000001( 41) 3 0.000000( 81) 2 0.000000( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.023514625 RMS 0.002148637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 15 out of a maximum of 130 on scan point 5 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 2 3 4 6 5 7 8 10 9 11 13 12 15 14 Trust test=-1.52D-01 RLast= 4.06D-02 DXMaxT set to 5.00D-02 Eigenvalues --- 0.00016 0.00089 0.00201 0.00256 0.00373 Eigenvalues --- 0.00439 0.00601 0.01215 0.03236 0.03611 Eigenvalues --- 0.04124 0.06370 0.07621 0.07716 0.07816 Eigenvalues --- 0.07834 0.07891 0.08006 0.08090 0.08137 Eigenvalues --- 0.08203 0.08415 0.08588 0.08769 0.09192 Eigenvalues --- 0.09808 0.10394 0.12109 0.12318 0.15661 Eigenvalues --- 0.16807 0.17344 0.17778 0.18323 0.18433 Eigenvalues --- 0.18623 0.19082 0.19529 0.19831 0.20033 Eigenvalues --- 0.20346 0.20521 0.20845 0.21763 0.22204 Eigenvalues --- 0.23034 0.24063 0.24281 0.26036 0.28238 Eigenvalues --- 0.29722 0.30001 0.30183 0.30304 0.31064 Eigenvalues --- 0.31115 0.31383 0.31683 0.31902 0.32328 Eigenvalues --- 0.32467 0.32614 0.32833 0.33405 0.33620 Eigenvalues --- 0.33731 0.33974 0.34122 0.34377 0.34945 Eigenvalues --- 0.35109 0.35152 0.35583 0.36398 0.37331 Eigenvalues --- 0.37641 0.38277 0.38310 0.38348 0.38396 Eigenvalues --- 0.38413 0.38473 0.38510 0.38519 0.38560 Eigenvalues --- 0.38606 0.38750 0.38848 0.39031 0.39176 Eigenvalues --- 0.39292 0.39429 0.39499 0.39746 0.40294 Eigenvalues --- 0.40698 0.40920 0.41157 0.41247 0.41318 Eigenvalues --- 0.41620 0.43692 0.44537 0.44592 0.47231 Eigenvalues --- 0.47725 0.48389 0.49166 0.51825 0.56189 Eigenvalues --- 0.57942 0.59285 0.61716 0.71197 0.74611 Eigenvalues --- 0.81128 2.05823 3.45208 24.158691000.00000 RFO step: Lambda=-2.39866403D-06. Quartic linear search produced a step of -0.53187. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.472 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.58284 -0.00001 -0.00002 0.00005 0.00003 2.58287 r2 2.53239 -0.00002 0.00004 -0.00007 -0.00003 2.53235 r3 2.54717 -0.00002 -0.00005 0.00007 0.00002 2.54719 r4 2.57052 0.00003 0.00006 -0.00002 0.00003 2.57056 r5 2.64480 0.00000 0.00002 -0.00009 -0.00007 2.64473 r6 2.87159 -0.00003 0.00017 0.00014 0.00031 2.87190 r7 3.65144 0.00002 -0.00001 -0.00008 -0.00009 3.65135 r8 3.57974 -0.00002 -0.00017 0.00017 0.00000 3.57974 r9 3.55906 0.00001 -0.00009 -0.00003 -0.00012 3.55894 r10 3.55956 0.00001 0.00003 0.00001 0.00004 3.55960 r11 3.70632 0.00006 0.00003 0.00021 0.00024 3.70655 r12 3.55088 -0.00001 -0.00006 0.00002 -0.00004 3.55084 r13 3.57255 -0.00001 0.00011 0.00001 0.00012 3.57267 r14 3.56045 -0.00001 -0.00002 0.00010 0.00008 3.56053 r15 2.82559 0.00000 0.00001 0.00002 0.00002 2.82561 r16 2.01058 0.00003 0.00001 0.00011 0.00012 2.01070 r17 2.01966 0.00000 0.00000 -0.00001 0.00000 2.01966 r18 2.02100 0.00000 -0.00001 0.00001 0.00001 2.02101 r19 2.01496 -0.00001 -0.00001 0.00001 0.00000 2.01496 r20 2.07729 -0.00001 -0.00003 -0.00014 -0.00017 2.07712 r21 2.05673 0.00000 0.00003 -0.00006 -0.00003 2.05671 r22 2.05068 0.00003 -0.00005 0.00017 0.00012 2.05080 r23 2.05738 0.00000 0.00003 0.00000 0.00003 2.05741 r24 2.05626 0.00000 0.00002 0.00001 0.00004 2.05630 r25 2.05715 0.00000 0.00000 -0.00001 -0.00001 2.05714 r26 2.04658 -0.00004 -0.00003 -0.00001 -0.00004 2.04653 r27 2.05648 0.00000 0.00000 0.00001 0.00001 2.05649 r28 2.05518 0.00000 0.00005 0.00000 0.00006 2.05523 r29 2.05608 -0.00001 -0.00005 -0.00003 -0.00008 2.05601 r30 2.05823 0.00000 0.00001 0.00001 0.00002 2.05825 r31 2.05088 -0.00001 0.00004 0.00007 0.00011 2.05100 r32 2.05131 -0.00002 -0.00003 -0.00009 -0.00012 2.05118 r33 2.05677 0.00001 0.00001 0.00003 0.00003 2.05680 r34 2.05656 0.00000 -0.00001 -0.00002 -0.00003 2.05653 r35 2.05347 -0.00001 0.00000 -0.00001 -0.00002 2.05346 r36 2.05615 0.00000 0.00001 0.00000 0.00000 2.05615 r37 2.05329 0.00001 0.00002 -0.00003 -0.00001 2.05328 r38 2.05662 0.00000 -0.00002 -0.00002 -0.00003 2.05659 r39 2.03938 0.00000 -0.00003 0.00007 0.00004 2.03942 r40 2.03650 0.00000 0.00001 -0.00002 -0.00001 2.03649 r41 2.03959 0.00000 0.00002 -0.00006 -0.00004 2.03955 a1 2.12165 -0.00011 0.00000 -0.00005 -0.00005 2.12160 a2 2.08303 -0.00011 0.00000 0.00002 0.00002 2.08305 a3 2.11813 -0.00006 -0.00001 0.00000 -0.00001 2.11812 a4 2.11367 -0.00004 -0.00001 0.00001 0.00000 2.11367 a5 2.15937 -0.00011 0.00005 -0.00053 -0.00049 2.15888 a6 2.06166 -0.00057 -0.00039 -0.00156 -0.00195 2.05970 a7 1.92116 -0.00016 -0.00043 -0.00094 -0.00137 1.91979 a8 1.89770 0.00020 0.00065 0.00022 0.00087 1.89857 a9 1.93560 0.00003 0.00014 0.00039 0.00052 1.93612 a10 1.92453 -0.00053 -0.00063 -0.00095 -0.00158 1.92294 a11 1.97221 0.00034 0.00028 0.00064 0.00091 1.97312 a12 1.91450 0.00006 0.00009 -0.00044 -0.00035 1.91416 a13 1.89184 -0.00002 -0.00001 0.00027 0.00027 1.89211 a14 2.11436 -0.00001 -0.00010 0.00020 0.00010 2.11446 a15 2.05721 0.00002 -0.00002 0.00004 0.00002 2.05723 a16 2.12032 0.00000 0.00001 -0.00004 -0.00002 2.12030 a17 2.03572 0.00000 0.00002 -0.00004 -0.00002 2.03570 a18 2.06390 0.00001 0.00000 0.00003 0.00002 2.06393 a19 1.81407 -0.00005 0.00003 0.00039 0.00042 1.81448 a20 1.89163 -0.00001 -0.00003 0.00012 0.00009 1.89172 a21 2.01634 -0.00006 0.00063 -0.00103 -0.00041 2.01593 a22 1.94414 -0.00001 -0.00065 0.00066 0.00001 1.94415 a23 1.89736 -0.00002 -0.00026 -0.00024 -0.00050 1.89686 a24 1.95947 0.00000 0.00001 0.00009 0.00010 1.95957 a25 1.98336 0.00004 0.00017 0.00009 0.00027 1.98363 a26 1.92151 0.00001 -0.00010 -0.00016 -0.00026 1.92125 a27 1.95110 0.00000 -0.00026 0.00006 -0.00020 1.95090 a28 1.97590 0.00001 0.00042 0.00009 0.00051 1.97642 a29 1.87946 -0.00001 -0.00011 -0.00016 -0.00026 1.87920 a30 1.98339 0.00000 -0.00017 0.00004 -0.00013 1.98326 a31 1.96897 0.00000 0.00021 0.00006 0.00026 1.96923 a32 1.89504 -0.00003 -0.00024 -0.00032 -0.00056 1.89448 a33 1.96114 0.00000 0.00035 0.00002 0.00038 1.96152 a34 1.99351 0.00003 -0.00015 0.00044 0.00029 1.99380 a35 1.91678 0.00000 -0.00004 -0.00018 -0.00022 1.91656 a36 1.97913 -0.00002 -0.00010 -0.00007 -0.00017 1.97896 a37 1.94081 0.00001 0.00013 0.00025 0.00038 1.94119 a38 1.90269 0.00000 -0.00005 0.00009 0.00004 1.90272 a39 1.89917 0.00000 0.00001 -0.00002 -0.00001 1.89915 a40 1.90293 0.00000 0.00004 -0.00009 -0.00005 1.90288 d1 -0.00602 0.00023 0.00001 0.00002 0.00003 -0.00599 d2 0.01023 0.00011 -0.00002 0.00007 0.00005 0.01029 d3 -0.02133 0.00027 0.00006 -0.00006 0.00000 -0.02133 d4 3.06372 0.00014 0.00034 0.00092 0.00126 3.06497 d6 5.41740 0.00013 -0.00169 0.00017 -0.00152 5.41589 d7 3.41123 0.00012 -0.00137 -0.00085 -0.00222 3.40900 d8 1.27159 -0.00007 -0.00142 -0.00083 -0.00225 1.26934 d10 3.49605 0.00003 -0.00028 0.00192 0.00165 3.49770 d11 1.41582 0.00002 -0.00050 0.00216 0.00167 1.41749 d12 5.58991 0.00003 -0.00017 0.00199 0.00182 5.59173 d13 3.13982 0.00000 -0.00076 0.00218 0.00141 3.14123 d14 3.14446 -0.00004 -0.00008 -0.00029 -0.00037 3.14408 d15 3.13002 -0.00001 -0.00004 -0.00024 -0.00029 3.12973 d16 3.16164 0.00001 0.00008 -0.00005 0.00003 3.16167 d17 3.17022 0.00001 0.00030 -0.00053 -0.00024 3.16999 d18 4.23260 -0.00002 -0.00001 0.00058 0.00056 4.23316 d19 3.47170 0.00001 -0.00648 0.01417 0.00769 3.47939 d20 1.38706 -0.00001 -0.00713 0.01471 0.00758 1.39463 d21 5.51821 0.00000 -0.00691 0.01457 0.00767 5.52588 d22 2.75886 0.00000 0.00192 0.00176 0.00368 2.76254 d23 0.69949 0.00002 0.00213 0.00190 0.00403 0.70352 d24 4.83956 -0.00004 0.00183 0.00152 0.00335 4.84291 d25 3.10099 0.00001 0.00084 0.00018 0.00103 3.10201 d26 1.02477 -0.00001 0.00112 0.00024 0.00135 1.02613 d27 5.19172 -0.00001 0.00102 0.00001 0.00104 5.19276 d28 3.07531 0.00003 0.00300 0.00544 0.00844 3.08376 d29 1.00968 0.00005 0.00316 0.00543 0.00859 1.01827 d30 5.13423 -0.00001 0.00305 0.00522 0.00827 5.14250 d31 2.79881 0.00000 -0.00349 -0.00104 -0.00453 2.79428 d32 0.74087 0.00000 -0.00349 -0.00086 -0.00435 0.73653 d33 4.86604 -0.00001 -0.00381 -0.00095 -0.00476 4.86128 d34 3.20912 0.00000 -0.00072 0.00642 0.00570 3.21482 d35 1.11688 0.00001 -0.00060 0.00660 0.00601 1.12289 d36 5.27665 0.00000 -0.00067 0.00639 0.00572 5.28236 d37 2.14338 0.00000 0.00874 -0.02322 -0.01447 2.12891 d38 6.34085 0.00000 0.00895 -0.02376 -0.01481 6.32604 d39 4.25255 0.00000 0.00870 -0.02312 -0.01442 4.23814 d5 6.20045 -0.00004 0.00012 0.00134 0.00147 6.20192 d9 2.35619 -0.02351 0.00000 0.00000 0.00000 2.35619 Item Value Threshold Converged? Maximum Force 0.000566 0.002500 YES RMS Force 0.000094 0.001667 YES Maximum Displacement 0.014807 0.010000 NO RMS Displacement 0.003258 0.006667 YES Predicted change in Energy=-2.507377D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.366796( 1) 3 3 N 2 1.340064( 2) 1 121.559( 42) 4 4 C 3 1.347914( 3) 2 119.350( 43) 1 -0.343( 82) 0 5 5 C 4 1.360279( 4) 3 121.359( 44) 2 0.589( 83) 0 6 6 C 1 1.399529( 5) 2 121.104( 45) 3 -1.222( 84) 0 7 7 C 6 1.519745( 6) 1 123.695( 46) 2 175.610( 85) 0 8 8 Si 7 1.932212( 7) 6 118.012( 47) 1 355.344( 86) 0 9 9 C 8 1.894316( 8) 7 109.996( 48) 6 310.307( 87) 0 10 10 C 8 1.883309( 9) 7 108.780( 49) 6 195.321( 88) 0 11 11 C 8 1.883661( 10) 7 110.932( 50) 6 72.728( 89) 0 12 12 Si 7 1.961424( 11) 6 110.176( 51) 1 135.000( 90) 0 13 13 C 12 1.879024( 12) 7 113.052( 52) 6 200.403( 91) 0 14 14 C 12 1.890577( 13) 7 109.673( 53) 6 81.216( 92) 0 15 15 C 12 1.884151( 14) 7 108.410( 54) 6 320.382( 93) 0 16 16 C 3 1.495250( 15) 2 121.150( 55) 1 179.979( 94) 0 17 17 H 1 1.064017( 16) 2 117.871( 56) 3 180.143( 95) 0 18 18 H 2 1.068757( 17) 1 121.484( 57) 6 179.321( 96) 0 19 19 H 4 1.069471( 18) 3 116.637( 58) 2 181.150( 97) 0 20 20 H 5 1.066270( 19) 4 118.254( 59) 3 181.627( 98) 0 21 21 H 7 1.099164( 20) 6 103.962( 60) 1 242.542( 99) 0 22 22 H 9 1.088362( 21) 8 108.388( 61) 7 199.354(100) 0 23 23 H 9 1.085234( 22) 8 115.504( 62) 7 79.907(101) 0 24 24 H 9 1.088736( 23) 8 111.392( 63) 7 316.610(102) 0 25 25 H 10 1.088146( 24) 8 108.682( 64) 7 158.282(103) 0 26 26 H 10 1.088593( 25) 8 112.275( 65) 7 40.309(104) 0 27 27 H 10 1.082979( 26) 8 113.654( 66) 7 277.479(105) 0 28 28 H 11 1.088248( 27) 8 110.080( 67) 7 177.732(106) 0 29 29 H 11 1.087582( 28) 8 111.779( 68) 7 58.793(107) 0 30 30 H 11 1.087992( 29) 8 113.240( 69) 7 297.523(108) 0 31 31 H 13 1.089178( 30) 12 107.670( 70) 7 176.686(109) 0 32 32 H 13 1.085341( 31) 12 113.632( 71) 7 58.343(110) 0 33 33 H 13 1.085440( 32) 12 112.828( 72) 7 294.644(111) 0 34 34 H 14 1.088411( 33) 12 108.546( 73) 7 160.101(112) 0 35 35 H 14 1.088269( 34) 12 112.387( 74) 7 42.200(113) 0 36 36 H 14 1.086644( 35) 12 114.236( 75) 7 278.531(114) 0 37 37 H 15 1.088070( 36) 12 109.811( 76) 7 184.196(115) 0 38 38 H 15 1.086547( 37) 12 113.386( 77) 7 64.337(116) 0 39 39 H 15 1.088299( 38) 12 111.222( 78) 7 302.657(117) 0 40 40 H 16 1.079213( 39) 3 109.018( 79) 2 121.977(118) 0 41 41 H 16 1.077663( 40) 3 108.813( 80) 2 362.455(119) 0 42 42 H 16 1.079283( 41) 3 109.027( 81) 2 242.827(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.366796 3 7 0 1.141871 0.000000 2.068153 4 6 0 2.319732 -0.007042 1.412817 5 6 0 2.373628 -0.002204 0.053614 6 6 0 1.198045 0.025560 -0.722991 7 6 0 1.270701 -0.069696 -2.238007 8 14 0 -0.372618 -0.372873 -3.208073 9 6 0 -1.314773 -1.829449 -2.447046 10 6 0 0.049594 -0.911821 -4.962532 11 6 0 -1.447358 1.174093 -3.211305 12 14 0 2.521818 1.267499 -2.940715 13 6 0 2.242968 1.652268 -4.758661 14 6 0 4.293627 0.627910 -2.779769 15 6 0 2.301338 2.861575 -1.960748 16 6 0 1.131186 0.000459 3.563365 17 1 0 -0.940594 0.002342 -0.497403 18 1 0 -0.911378 -0.008635 1.924969 19 1 0 3.203365 -0.025930 2.014983 20 1 0 3.331493 -0.034852 -0.413676 21 1 0 1.831302 -0.997704 -2.418811 22 1 0 -2.027505 -2.198891 -3.181932 23 1 0 -1.883719 -1.601261 -1.551522 24 1 0 -0.646090 -2.656160 -2.213042 25 1 0 -0.804521 -1.441646 -5.379467 26 1 0 0.892446 -1.600163 -4.991184 27 1 0 0.270231 -0.087309 -5.629121 28 1 0 -2.349755 1.000885 -3.794367 29 1 0 -0.933716 2.021343 -3.659827 30 1 0 -1.764089 1.478878 -2.216059 31 1 0 2.939323 2.441006 -5.040248 32 1 0 1.244471 2.016731 -4.978058 33 1 0 2.444269 0.803396 -5.404473 34 1 0 4.926665 1.185150 -3.467798 35 1 0 4.381528 -0.422165 -3.051702 36 1 0 4.727086 0.758718 -1.791944 37 1 0 2.932375 3.642506 -2.380074 38 1 0 2.566789 2.763155 -0.911732 39 1 0 1.273850 3.216592 -2.011989 40 1 0 1.668835 -0.865014 3.919162 41 1 0 0.109570 -0.042946 3.903621 42 1 0 1.594783 0.908190 3.918266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366796 0.000000 3 N 2.362441 1.340064 0.000000 4 C 2.716111 2.320199 1.347914 0.000000 5 C 2.374234 2.712667 2.361270 1.360279 0.000000 6 C 1.399529 2.408978 2.791827 2.412658 1.409213 7 C 2.574531 3.822844 4.308650 3.799066 2.544117 8 Si 3.251094 4.605139 5.501934 5.360523 4.279937 9 C 3.326191 4.429549 5.456099 5.606187 4.816267 10 C 5.045849 6.394862 7.173215 6.827680 5.602701 11 C 3.712926 4.942909 5.996272 6.080177 5.161715 12 Si 4.076019 5.149832 5.347857 4.540764 3.255782 13 C 5.514141 6.729199 7.109697 6.391114 5.090416 14 C 5.153311 6.001958 5.816371 4.677306 3.480157 15 C 4.162848 4.955534 5.075925 4.428345 3.502015 16 C 3.738603 2.470728 1.495250 2.457144 3.723174 17 H 1.064017 2.088052 3.304353 3.778724 3.359718 18 H 2.129834 1.068757 2.058254 3.271449 3.780645 19 H 3.784491 3.268389 2.062342 1.069471 2.129787 20 H 3.357259 3.777585 3.309855 2.088184 1.066270 21 H 3.193701 4.322025 4.647964 3.987649 2.719930 22 H 4.366989 5.443971 6.514865 6.694355 5.887628 23 H 2.918844 3.824789 4.981995 5.384964 4.822701 24 H 3.517125 4.504204 5.346085 5.381522 4.615182 25 H 5.627101 6.945334 7.831592 7.612763 6.456856 26 H 5.316851 6.616713 7.242719 6.751771 5.495213 27 H 5.636280 7.001679 7.746961 7.334561 6.060115 28 H 4.573876 5.758535 6.896548 7.066455 6.174423 29 H 4.283922 5.497690 6.419007 6.358537 5.368698 30 H 3.195310 4.258631 5.383880 5.661651 4.946283 31 H 6.324732 7.459782 7.727788 6.929566 5.677739 32 H 5.513345 6.772967 7.329858 6.789339 5.537943 33 H 5.985668 7.243616 7.627701 6.866422 5.517671 34 H 6.140215 7.003564 6.809993 5.660197 4.508675 35 H 5.356202 6.236917 6.073427 4.935104 3.721695 36 H 5.111952 5.735733 5.322571 4.080714 3.086074 37 H 5.247040 5.992137 6.021668 5.299109 4.418026 38 H 3.880036 4.406259 4.306405 3.624714 2.935372 39 H 4.002157 4.835840 5.197254 4.818193 3.979558 40 H 4.346618 3.169832 2.110017 2.727920 4.022889 41 H 3.905394 2.539553 2.106284 3.330197 4.466562 42 H 4.326772 3.142952 2.110179 2.764142 4.046104 6 7 8 9 10 6 C 0.000000 7 C 1.519745 0.000000 8 Si 2.966709 1.932212 0.000000 9 C 3.567588 3.134502 1.894316 0.000000 10 C 4.491250 3.102146 1.883309 3.005196 0.000000 11 C 3.809066 3.143591 1.883661 3.102086 3.107844 12 Si 2.865848 1.961424 3.337673 4.955223 3.866403 13 C 4.474893 3.203773 3.653328 5.488483 3.380386 14 C 3.765074 3.149324 4.791539 6.132167 5.014683 15 C 3.285160 3.119525 4.378072 5.942934 5.321614 16 C 4.286951 5.803473 6.946451 6.742131 8.642512 17 H 2.150629 2.815087 2.794837 2.701218 4.664069 18 H 3.385636 4.700592 5.174075 4.753168 7.012623 19 H 3.394181 4.671726 6.339427 6.601209 7.708228 20 H 2.156601 2.752501 4.652242 5.379867 5.677325 21 H 2.079396 1.099164 2.422935 3.254288 3.106827 22 H 4.625878 4.037651 2.464483 1.088362 3.023479 23 H 3.581938 3.573138 2.556663 1.085234 3.980956 24 H 3.579484 3.219395 2.505648 1.088736 3.329622 25 H 5.276906 4.007189 2.458408 3.001640 1.088146 26 H 4.577536 3.172600 2.507212 3.375948 1.088593 27 H 4.994366 3.535662 2.521166 3.958901 1.082979 28 H 4.792858 4.083638 2.477907 3.301099 3.283280 29 H 4.141565 3.354620 2.500236 4.055200 3.356693 30 H 3.621549 3.407126 2.519774 3.346680 4.067923 31 H 5.244534 4.115882 4.716326 6.561922 4.426966 32 H 4.698138 3.444088 3.384971 5.267718 3.162971 33 H 4.906564 3.487988 3.760669 5.459729 2.978548 34 H 4.772968 4.056243 5.529674 7.006090 5.515192 35 H 3.969624 3.234746 4.756973 5.898636 4.759905 36 H 3.759562 3.582156 5.412291 6.605439 5.892559 37 H 4.340060 4.069618 5.266102 6.927125 5.976739 38 H 3.066513 3.385837 4.873188 6.206104 6.020855 39 H 3.442375 3.294053 4.126225 5.687951 5.219991 40 H 4.750195 6.221074 7.430156 7.096524 9.028212 41 H 4.753421 6.250482 7.135653 6.749171 8.908827 42 H 4.741066 6.241874 7.503100 7.515144 9.196120 11 12 13 14 15 11 C 0.000000 12 Si 3.979485 0.000000 13 C 4.030071 1.879024 0.000000 14 C 5.783031 1.890577 3.028287 0.000000 15 C 4.297001 1.884151 3.048631 3.103107 0.000000 16 C 7.343191 6.770695 8.556907 7.115481 6.330171 17 H 2.999179 4.422521 5.569169 5.744353 4.563629 18 H 5.297870 6.090176 7.574920 7.044986 5.801590 19 H 7.098124 5.166857 7.044215 4.960425 4.995775 20 H 5.667953 2.955946 4.786455 2.638815 3.441502 21 H 4.011778 2.424942 3.559033 2.972533 3.914689 22 H 3.422639 5.724543 5.962755 6.936083 6.770413 23 H 3.263109 5.437684 6.156358 6.681122 6.131808 24 H 4.038489 5.095120 5.778354 5.958782 6.260701 25 H 3.457782 4.934725 4.386900 6.085442 6.312822 26 H 4.042171 3.883654 3.529346 4.628466 5.574552 27 H 3.222900 3.759345 2.770473 4.981773 5.126234 28 H 1.088248 4.952982 4.737855 6.730754 5.334510 29 H 1.087582 3.609172 3.381564 5.480992 3.749458 30 H 1.087992 4.351874 4.748831 6.143113 4.301713 31 H 4.918646 2.441202 1.089178 3.198628 3.172890 32 H 3.328272 2.518676 1.085341 4.007325 3.306795 33 H 4.482428 2.508288 1.085440 3.215586 4.014446 34 H 6.379192 2.463308 3.014425 1.088411 3.460339 35 H 6.045612 2.515115 3.433718 1.088269 4.037365 36 H 6.349085 2.538058 3.971231 1.086644 3.214771 37 H 5.095692 2.474578 3.177107 3.331749 1.088070 38 H 4.891475 2.521068 4.017187 3.321265 1.086547 39 H 3.607650 2.493776 3.306132 4.050903 1.088299 40 H 8.044388 7.234162 9.053781 7.348062 6.990054 41 H 7.384265 7.374357 9.080763 7.913537 6.901515 42 H 7.756037 6.930666 8.732861 7.226755 6.235202 16 17 18 19 20 16 C 0.000000 17 H 4.558740 0.000000 18 H 2.618491 2.422573 0.000000 19 H 2.586911 4.846161 4.115764 0.000000 20 H 4.545268 4.273069 4.844782 2.432053 0.000000 21 H 6.105155 3.517855 5.231537 4.741880 2.682950 22 H 7.766177 3.637788 5.667751 7.687112 6.408211 23 H 6.149571 2.138269 3.945617 6.409372 5.562982 24 H 6.601758 3.177700 4.919645 6.293855 5.092164 25 H 9.262876 5.092953 7.444443 8.529085 6.613983 26 H 8.706279 5.110981 7.322562 7.543536 5.417816 27 H 9.233133 5.273392 7.646350 8.187757 6.047722 28 H 8.200855 3.721934 5.983215 8.101854 6.691667 29 H 7.779608 3.751978 5.942328 7.315069 5.740857 30 H 6.630994 2.410826 4.481955 6.696399 5.612924 31 H 9.124023 6.452773 8.327238 7.478755 5.262018 32 H 8.776907 5.376666 7.510098 7.544027 5.422014 33 H 9.098956 6.014841 8.101881 7.504154 5.137886 34 H 8.077525 6.681842 8.036779 5.873446 3.655221 35 H 7.382577 5.918583 7.276889 5.216930 2.865617 36 H 6.494982 5.862638 6.796804 4.174936 2.115905 37 H 7.199532 5.638717 6.829251 5.731264 4.189150 38 H 5.451599 4.482799 5.275162 4.092661 2.943072 39 H 6.438047 4.186782 5.538678 5.518467 4.166580 40 H 1.079213 5.202641 3.371601 2.585487 4.714561 41 H 1.077663 4.524810 2.226786 3.624750 5.387013 42 H 1.079283 5.171734 3.330863 2.661316 4.761430 21 22 23 24 25 21 H 0.000000 22 H 4.112857 0.000000 23 H 3.862364 1.742434 0.000000 24 H 2.988359 1.748185 1.755605 0.000000 25 H 3.988751 2.626456 3.980366 3.395054 0.000000 26 H 2.803839 3.486830 4.420223 3.346684 1.748024 27 H 3.684000 3.965741 4.853697 4.371296 1.746896 28 H 4.834020 3.273758 3.466801 4.333248 3.296399 29 H 4.277861 4.385788 4.297758 4.904585 3.868610 30 H 4.370515 3.811598 3.153280 4.283511 4.411052 31 H 4.463672 7.046373 7.195337 6.843199 5.404297 32 H 3.997616 5.630574 5.883586 5.749386 4.039785 33 H 3.540320 5.826678 6.273682 5.630636 3.949110 34 H 3.930203 7.739117 7.603784 6.883725 6.587946 35 H 2.689879 6.652024 6.549361 5.565162 5.775201 36 H 3.444349 7.503600 7.023535 6.380417 6.950583 37 H 4.769215 7.704889 7.167870 7.246137 6.986369 38 H 4.117801 7.133249 6.266137 6.433115 7.000481 39 H 4.270427 6.449432 5.778753 6.181894 6.112178 40 H 6.341443 8.115891 6.564379 6.794925 9.639217 41 H 6.621862 7.708453 6.013328 6.694286 9.432266 42 H 6.621701 8.554983 6.950964 7.437677 9.885658 26 27 28 29 30 26 H 0.000000 27 H 1.755802 0.000000 28 H 4.325470 3.378582 0.000000 29 H 4.268804 3.126343 1.750601 0.000000 30 H 4.923310 4.270877 1.750011 1.751644 0.000000 31 H 4.530249 3.723332 5.621434 4.133051 5.569903 32 H 3.634008 2.408321 3.918103 2.546026 4.119387 33 H 2.890684 2.360140 5.061039 3.992238 5.322831 34 H 5.133576 5.288936 7.286076 5.922851 6.813173 35 H 4.162087 4.863947 6.920029 5.881528 6.486977 36 H 5.523035 5.941653 7.358670 6.093265 6.544757 37 H 6.201999 5.617370 6.072832 4.383218 5.173487 38 H 6.203539 5.971020 5.965533 4.511745 4.701823 39 H 5.676460 5.000666 4.606164 3.002888 3.505763 40 H 8.974268 9.681458 8.895458 8.517359 7.410785 41 H 9.063960 9.534199 8.148428 7.909202 6.578528 42 H 9.282425 9.690101 8.663296 8.065973 7.016955 31 32 33 34 35 31 H 0.000000 32 H 1.748257 0.000000 33 H 1.749144 1.758843 0.000000 34 H 2.828304 4.065829 3.171551 0.000000 35 H 3.772534 4.415902 3.284890 1.747504 0.000000 36 H 4.071568 4.884928 4.273595 1.740736 1.760932 37 H 2.918935 3.498812 4.176815 3.346482 4.367228 38 H 4.157789 4.340586 4.903100 3.820025 4.244880 39 H 3.541989 3.199702 4.324620 4.425968 4.896858 40 H 9.634051 9.361894 9.503423 8.329694 7.493181 41 H 9.704139 9.187735 9.633676 8.891032 8.171288 42 H 9.187617 8.971966 9.361948 8.107533 7.623401 36 37 38 39 40 36 H 0.000000 37 H 3.447190 0.000000 38 H 3.075617 1.750127 0.000000 39 H 4.244337 1.751455 1.757232 0.000000 40 H 6.678782 7.848226 6.107983 7.210692 0.000000 41 H 7.375878 7.812529 6.090956 6.853801 1.762767 42 H 6.514612 6.995336 5.264463 6.371786 1.774750 41 42 41 H 0.000000 42 H 1.763727 0.000000 Interatomic angles: C1-C2-N3=121.559 C2-N3-C4=119.35 N3-C4-C5=121.3594 C2-C1-C6=121.1042 C1-C6-C7=123.6948 C6-C7-Si8=118.0124 C7-Si8-C9=109.9958 C7-Si8-C10=108.78 C9-Si8-C10=105.4094 C7-Si8-C11=110.9316 C9-Si8-C11=110.3892 C10-Si8-C11=111.182 C6-C7-Si12=110.1765 Si8-C7-Si12=118.0081 C7-Si12-C13=113.0517 C7-Si12-C14=109.6731 C13-Si12-C14=106.9009 C7-Si12-C15=108.4097 C13-Si12-C15=108.2156 C14-Si12-C15=110.5858 C2-N3-C16=121.1495 C4-N3-C16=119.4997 C2-C1-H17=117.8706 C6-C1-H17=121.0108 C1-C2-H18=121.4842 N3-C2-H18=116.9547 N3-C4-H19=116.6373 C5-C4-H19=122.0008 C4-C5-H20=118.2542 C6-C7-H21=103.9623 Si8-C7-H21=102.6334 Si12-C7-H21=101.0305 Si8-C9-H22=108.3878 Si8-C9-H23=115.5045 H22-C9-H23=106.5732 Si8-C9-H24=111.3917 H22-C9-H24=106.8329 H23-C9-H24=107.7157 Si8-C10-H25=108.682 Si8-C10-H26=112.2749 H25-C10-H26=106.8442 Si8-C10-H27=113.6535 H25-C10-H27=107.1439 H26-C10-H27=107.9067 Si8-C11-H28=110.0796 Si8-C11-H29=111.7785 H28-C11-H29=107.137 Si8-C11-H30=113.2405 H28-C11-H30=107.0554 H29-C11-H30=107.2477 Si12-C13-H31=107.6701 Si12-C13-H32=113.6323 H31-C13-H32=107.0224 Si12-C13-H33=112.8285 H31-C13-H33=107.0941 H32-C13-H33=108.2378 Si12-C14-H34=108.5457 Si12-C14-H35=112.3867 H34-C14-H35=106.8024 Si12-C14-H36=114.2364 H34-C14-H36=106.321 H35-C14-H36=108.1247 Si12-C15-H37=109.8108 Si12-C15-H38=113.3859 H37-C15-H38=107.1814 Si12-C15-H39=111.2219 H37-C15-H39=107.1742 H38-C15-H39=107.798 N3-C16-H40=109.0181 N3-C16-H41=108.8135 H40-C16-H41=109.6263 N3-C16-H42=109.0268 H40-C16-H42=110.6144 H41-C16-H42=109.7097 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.557259 -1.137315 0.340409 2 6 0 2.918974 -1.148595 0.457605 3 7 0 3.669686 -0.131729 0.012422 4 6 0 3.070900 0.925433 -0.571303 5 6 0 1.718848 0.987072 -0.707380 6 6 0 0.889603 -0.047016 -0.228946 7 6 0 -0.609508 -0.011812 -0.476034 8 14 0 -1.628574 -1.610405 -0.102610 9 6 0 -0.806715 -3.108352 -0.920618 10 6 0 -3.317879 -1.457516 -0.920978 11 6 0 -1.793846 -1.884829 1.753610 12 14 0 -1.350474 1.709258 0.103682 13 6 0 -3.202494 1.645668 0.414665 14 6 0 -1.062719 3.010267 -1.237532 15 6 0 -0.500774 2.212746 1.708218 16 6 0 5.158820 -0.153434 0.145767 17 1 0 1.018731 -1.974559 0.716098 18 1 0 3.434231 -1.973268 0.901076 19 1 0 3.712419 1.703440 -0.927570 20 1 0 1.299270 1.834266 -1.200481 21 1 0 -0.696254 0.078980 -1.568002 22 1 0 -1.544281 -3.904931 -0.998000 23 1 0 0.042901 -3.523790 -0.388362 24 1 0 -0.482686 -2.879129 -1.934427 25 1 0 -3.733381 -2.454679 -1.051694 26 1 0 -3.257725 -1.008596 -1.910871 27 1 0 -4.032256 -0.887675 -0.339781 28 1 0 -2.403137 -2.765241 1.948348 29 1 0 -2.279296 -1.044260 2.244137 30 1 0 -0.839005 -2.041139 2.251176 31 1 0 -3.509035 2.622470 0.786417 32 1 0 -3.493170 0.915340 1.163060 33 1 0 -3.774658 1.453708 -0.487532 34 1 0 -1.760141 3.830749 -1.079255 35 1 0 -1.252838 2.624169 -2.237089 36 1 0 -0.068409 3.448501 -1.227888 37 1 0 -0.946943 3.128713 2.090098 38 1 0 0.563621 2.398047 1.592840 39 1 0 -0.624548 1.450865 2.475429 40 1 0 5.601061 -0.059812 -0.834212 41 1 0 5.454496 -1.090503 0.588300 42 1 0 5.467107 0.662586 0.781317 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5541153 0.3059002 0.2304269 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1420.1451766265 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -1133.66330139 A.U. after 8 cycles Convg = 0.8943D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000689499 0.010705358 -0.000671220 2 6 -0.000005969 0.000003683 -0.000006226 3 7 0.000027592 -0.000008788 0.000000829 4 6 -0.000010846 -0.000010485 0.000004194 5 6 0.000023048 -0.000005560 -0.000009530 6 6 -0.001326631 -0.014200570 0.000850233 7 6 0.006986323 -0.000807349 0.000487846 8 14 0.000067839 -0.000002259 -0.000079797 9 6 -0.000000375 -0.000070320 -0.000074007 10 6 -0.000019244 -0.000026925 0.000034909 11 6 0.000020940 0.000016175 -0.000002698 12 14 -0.005076679 0.004441492 -0.000576814 13 6 -0.000022477 -0.000053540 0.000003172 14 6 0.000014000 0.000024074 -0.000028703 15 6 0.000012113 -0.000014138 0.000017212 16 6 -0.000007508 0.000006378 -0.000001605 17 1 0.000071545 0.000027484 0.000080821 18 1 0.000003112 -0.000010776 0.000006692 19 1 -0.000000732 0.000000687 -0.000001222 20 1 0.000001585 -0.000008773 0.000004152 21 1 -0.000002343 -0.000003611 -0.000017788 22 1 -0.000020068 -0.000005218 0.000030086 23 1 -0.000004257 -0.000012423 -0.000044375 24 1 -0.000019348 -0.000004375 0.000015296 25 1 0.000000070 0.000004866 -0.000019583 26 1 0.000004631 0.000007295 0.000002272 27 1 0.000026146 0.000039692 0.000003596 28 1 0.000003213 -0.000002352 -0.000007844 29 1 -0.000002376 -0.000000385 0.000000986 30 1 0.000005774 0.000009337 0.000003855 31 1 -0.000023063 0.000012656 0.000002356 32 1 -0.000022709 -0.000027799 0.000002031 33 1 0.000008696 -0.000016442 -0.000023600 34 1 0.000016878 -0.000013192 0.000014730 35 1 -0.000010061 -0.000001531 -0.000007957 36 1 -0.000012189 0.000000416 0.000012890 37 1 0.000004967 -0.000007730 0.000000897 38 1 -0.000011607 0.000012090 0.000004000 39 1 -0.000010553 0.000002229 -0.000010435 40 1 0.000003024 0.000002750 0.000000463 41 1 -0.000001647 -0.000001877 0.000000535 42 1 -0.000001317 -0.000000245 -0.000000648 ------------------------------------------------------------------- Cartesian Forces: Max 0.014200570 RMS 0.001815404 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000002( 1) 3 N 2 0.000027( 2) 1 0.000051( 42) 4 C 3 0.000013( 3) 2 0.000081( 43) 1 -0.000101( 82) 0 5 C 4 0.000006( 4) 3 0.000072( 44) 2 -0.000030( 83) 0 6 C 1 0.000001( 5) 2 -0.000117( 45) 3 -0.000162( 84) 0 7 C 6 0.000129( 6) 1 0.000464( 46) 2 -0.000127( 85) 0 8 Si 7 0.000023( 7) 6 0.000939( 47) 1 -0.000013( 86) 0 9 C 8 0.000064( 8) 7 0.000258( 48) 6 -0.000218( 87) 0 10 C 8 -0.000024( 9) 7 -0.000125( 49) 6 -0.000106( 88) 0 11 C 8 0.000003( 10) 7 -0.000089( 50) 6 0.000092( 89) 0 12 Si 7 -0.000091( 11) 6 0.000655( 51) 1 -0.023747( 90) 0 13 C 12 0.000007( 12) 7 -0.000394( 52) 6 -0.000112( 91) 0 14 C 12 0.000004( 13) 7 -0.000019( 53) 6 -0.000005( 92) 0 15 C 12 0.000000( 14) 7 -0.000031( 54) 6 -0.000032( 93) 0 16 C 3 -0.000001( 15) 2 -0.000020( 55) 1 -0.000012( 94) 0 17 H 1 -0.000101( 16) 2 -0.000076( 56) 3 0.000049( 95) 0 18 H 2 0.000001( 17) 1 0.000015( 57) 6 0.000019( 96) 0 19 H 4 -0.000001( 18) 3 0.000001( 58) 2 -0.000001( 97) 0 20 H 5 0.000000( 19) 4 -0.000009( 59) 3 0.000015( 98) 0 21 H 7 0.000005( 20) 6 0.000036( 60) 1 0.000008( 99) 0 22 H 9 -0.000005( 21) 8 0.000060( 61) 7 -0.000041( 100) 0 23 H 9 -0.000037( 22) 8 0.000022( 62) 7 0.000047( 101) 0 24 H 9 -0.000005( 23) 8 0.000047( 63) 7 0.000018( 102) 0 25 H 10 0.000005( 24) 8 0.000033( 64) 7 0.000022( 103) 0 26 H 10 -0.000001( 25) 8 -0.000006( 65) 7 -0.000016( 104) 0 27 H 10 0.000033( 26) 8 -0.000050( 66) 7 0.000045( 105) 0 28 H 11 0.000002( 27) 8 -0.000010( 67) 7 -0.000014( 106) 0 29 H 11 -0.000002( 28) 8 0.000004( 68) 7 0.000000( 107) 0 30 H 11 0.000004( 29) 8 0.000006( 69) 7 0.000020( 108) 0 31 H 13 -0.000006( 30) 12 0.000012( 70) 7 -0.000049( 109) 0 32 H 13 0.000011( 31) 12 -0.000020( 71) 7 -0.000062( 110) 0 33 H 13 0.000029( 32) 12 0.000016( 72) 7 -0.000010( 111) 0 34 H 14 -0.000006( 33) 12 0.000051( 73) 7 0.000009( 112) 0 35 H 14 0.000003( 34) 12 -0.000024( 74) 7 0.000010( 113) 0 36 H 14 0.000007( 35) 12 -0.000030( 75) 7 0.000014( 114) 0 37 H 15 -0.000003( 36) 12 -0.000012( 76) 7 -0.000012( 115) 0 38 H 15 0.000000( 37) 12 0.000031( 77) 7 -0.000016( 116) 0 39 H 15 0.000011( 38) 12 -0.000014( 78) 7 -0.000014( 117) 0 40 H 16 -0.000001( 39) 3 0.000001( 79) 2 0.000008( 118) 0 41 H 16 0.000002( 40) 3 0.000000( 80) 2 0.000003( 119) 0 42 H 16 -0.000001( 41) 3 -0.000001( 81) 2 0.000002( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.023747286 RMS 0.002171705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 16 out of a maximum of 130 on scan point 5 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 2 3 4 6 5 7 8 10 9 11 13 12 15 16 14 Trust test=-4.83D-01 RLast= 6.63D-02 DXMaxT set to 5.00D-02 Eigenvalues --- 0.00031 0.00090 0.00186 0.00245 0.00371 Eigenvalues --- 0.00435 0.00593 0.01173 0.03214 0.03609 Eigenvalues --- 0.04124 0.06344 0.07620 0.07713 0.07801 Eigenvalues --- 0.07832 0.07885 0.08006 0.08094 0.08134 Eigenvalues --- 0.08200 0.08414 0.08588 0.08771 0.09188 Eigenvalues --- 0.09811 0.10395 0.12109 0.12320 0.15659 Eigenvalues --- 0.16801 0.17341 0.17778 0.18323 0.18446 Eigenvalues --- 0.18626 0.19083 0.19531 0.19830 0.20031 Eigenvalues --- 0.20347 0.20521 0.20865 0.21763 0.22209 Eigenvalues --- 0.23034 0.24078 0.24284 0.26037 0.28239 Eigenvalues --- 0.29722 0.30002 0.30183 0.30305 0.31066 Eigenvalues --- 0.31116 0.31384 0.31684 0.31905 0.32328 Eigenvalues --- 0.32468 0.32615 0.32836 0.33407 0.33622 Eigenvalues --- 0.33732 0.33984 0.34121 0.34377 0.34948 Eigenvalues --- 0.35109 0.35153 0.35599 0.36398 0.37332 Eigenvalues --- 0.37641 0.38277 0.38310 0.38348 0.38396 Eigenvalues --- 0.38413 0.38473 0.38510 0.38519 0.38560 Eigenvalues --- 0.38607 0.38750 0.38849 0.39032 0.39176 Eigenvalues --- 0.39292 0.39431 0.39500 0.39748 0.40297 Eigenvalues --- 0.40700 0.40922 0.41157 0.41247 0.41318 Eigenvalues --- 0.41621 0.43692 0.44546 0.44604 0.47237 Eigenvalues --- 0.47790 0.48393 0.49173 0.51826 0.56196 Eigenvalues --- 0.57958 0.59406 0.61728 0.71683 0.74982 Eigenvalues --- 0.81256 2.05965 3.45308 24.158761000.00000 RFO step: Lambda=-2.27107583D-06. Quartic linear search produced a step of -0.80229. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.58287 0.00000 -0.00006 0.00004 -0.00002 2.58285 r2 2.53235 0.00003 0.00009 -0.00005 0.00004 2.53240 r3 2.54719 0.00001 -0.00009 -0.00001 -0.00010 2.54709 r4 2.57056 0.00001 0.00006 -0.00006 -0.00001 2.57055 r5 2.64473 0.00000 0.00009 0.00001 0.00009 2.64482 r6 2.87190 0.00013 0.00001 -0.00011 -0.00011 2.87179 r7 3.65135 0.00002 0.00005 0.00023 0.00028 3.65163 r8 3.57974 0.00006 -0.00026 0.00040 0.00014 3.57987 r9 3.55894 -0.00002 -0.00004 -0.00002 -0.00005 3.55889 r10 3.55960 0.00000 0.00001 0.00001 0.00001 3.55962 r11 3.70655 -0.00009 -0.00014 -0.00023 -0.00038 3.70618 r12 3.55084 0.00001 -0.00006 0.00010 0.00004 3.55088 r13 3.57267 0.00000 0.00006 -0.00033 -0.00027 3.57241 r14 3.56053 0.00000 -0.00009 -0.00009 -0.00018 3.56035 r15 2.82561 0.00000 -0.00001 -0.00001 -0.00002 2.82560 r16 2.01070 -0.00010 -0.00009 -0.00019 -0.00027 2.01043 r17 2.01966 0.00000 0.00001 -0.00001 0.00000 2.01966 r18 2.02101 0.00000 -0.00001 0.00001 0.00000 2.02100 r19 2.01496 0.00000 -0.00002 -0.00008 -0.00009 2.01487 r20 2.07712 0.00000 0.00009 0.00021 0.00029 2.07741 r21 2.05671 -0.00001 0.00007 -0.00006 0.00000 2.05671 r22 2.05080 -0.00004 -0.00017 0.00006 -0.00010 2.05069 r23 2.05741 -0.00001 0.00002 -0.00009 -0.00007 2.05734 r24 2.05630 0.00001 0.00001 -0.00002 -0.00001 2.05629 r25 2.05714 0.00000 0.00000 0.00002 0.00002 2.05716 r26 2.04653 0.00003 -0.00001 -0.00002 -0.00004 2.04649 r27 2.05649 0.00000 -0.00001 -0.00001 -0.00002 2.05647 r28 2.05523 0.00000 0.00003 -0.00009 -0.00006 2.05517 r29 2.05601 0.00000 -0.00001 0.00012 0.00011 2.05612 r30 2.05825 -0.00001 0.00000 0.00000 -0.00001 2.05824 r31 2.05100 0.00001 -0.00003 -0.00015 -0.00018 2.05082 r32 2.05118 0.00003 0.00005 0.00011 0.00015 2.05134 r33 2.05680 -0.00001 -0.00002 0.00001 -0.00001 2.05679 r34 2.05653 0.00000 0.00000 0.00005 0.00005 2.05659 r35 2.05346 0.00001 0.00001 -0.00008 -0.00007 2.05339 r36 2.05615 0.00000 0.00001 -0.00001 0.00000 2.05615 r37 2.05328 0.00000 0.00004 -0.00001 0.00003 2.05330 r38 2.05659 0.00001 0.00000 0.00009 0.00009 2.05668 r39 2.03942 0.00000 -0.00008 0.00006 -0.00001 2.03941 r40 2.03649 0.00000 0.00002 -0.00001 0.00000 2.03649 r41 2.03955 0.00000 0.00006 -0.00005 0.00001 2.03956 a1 2.12160 0.00005 0.00004 0.00006 0.00009 2.12170 a2 2.08305 0.00008 -0.00002 -0.00003 -0.00005 2.08300 a3 2.11812 0.00007 0.00000 -0.00001 -0.00001 2.11811 a4 2.11367 -0.00012 -0.00001 0.00003 0.00001 2.11368 a5 2.15888 0.00046 0.00046 0.00059 0.00105 2.15993 a6 2.05970 0.00094 0.00098 0.00188 0.00286 2.06256 a7 1.91979 0.00026 0.00045 0.00137 0.00182 1.92161 a8 1.89857 -0.00013 0.00028 -0.00058 -0.00030 1.89827 a9 1.93612 -0.00009 -0.00021 -0.00100 -0.00122 1.93490 a10 1.92294 0.00066 0.00032 0.00190 0.00222 1.92516 a11 1.97312 -0.00039 -0.00032 -0.00049 -0.00081 1.97232 a12 1.91416 -0.00002 0.00041 0.00068 0.00110 1.91526 a13 1.89211 -0.00003 -0.00023 -0.00046 -0.00069 1.89142 a14 2.11446 -0.00002 -0.00023 0.00016 -0.00007 2.11439 a15 2.05723 -0.00008 -0.00005 -0.00012 -0.00017 2.05706 a16 2.12030 0.00001 0.00004 -0.00001 0.00003 2.12033 a17 2.03570 0.00000 0.00005 -0.00001 0.00004 2.03574 a18 2.06393 -0.00001 -0.00002 -0.00008 -0.00010 2.06382 a19 1.81448 0.00004 -0.00029 -0.00067 -0.00096 1.81352 a20 1.89172 0.00006 -0.00012 0.00029 0.00017 1.89189 a21 2.01593 0.00002 0.00127 -0.00146 -0.00019 2.01574 a22 1.94415 0.00005 -0.00099 0.00145 0.00045 1.94461 a23 1.89686 0.00003 0.00001 0.00033 0.00034 1.89720 a24 1.95957 -0.00001 -0.00006 -0.00026 -0.00033 1.95924 a25 1.98363 -0.00005 0.00005 0.00006 0.00011 1.98373 a26 1.92125 -0.00001 0.00005 0.00053 0.00058 1.92183 a27 1.95090 0.00000 -0.00024 0.00042 0.00018 1.95109 a28 1.97642 0.00001 0.00022 -0.00101 -0.00078 1.97563 a29 1.87920 0.00001 0.00005 0.00004 0.00009 1.87928 a30 1.98326 -0.00002 -0.00015 0.00036 0.00020 1.98346 a31 1.96923 0.00002 0.00010 -0.00025 -0.00014 1.96908 a32 1.89448 0.00005 0.00009 0.00023 0.00032 1.89480 a33 1.96152 -0.00002 0.00023 -0.00110 -0.00087 1.96064 a34 1.99380 -0.00003 -0.00046 0.00094 0.00048 1.99428 a35 1.91656 -0.00001 0.00012 0.00021 0.00033 1.91689 a36 1.97896 0.00003 -0.00002 0.00051 0.00049 1.97945 a37 1.94119 -0.00001 -0.00011 -0.00072 -0.00083 1.94036 a38 1.90272 0.00000 -0.00011 0.00012 0.00001 1.90274 a39 1.89915 0.00000 0.00002 -0.00001 0.00001 1.89916 a40 1.90288 0.00000 0.00010 -0.00011 -0.00001 1.90287 d1 -0.00599 -0.00010 0.00000 -0.00019 -0.00020 -0.00619 d2 0.01029 -0.00003 -0.00007 0.00000 -0.00007 0.01022 d3 -0.02133 -0.00016 0.00009 0.00043 0.00052 -0.02081 d4 3.06497 -0.00013 -0.00050 -0.00118 -0.00168 3.06329 d6 5.41589 -0.00022 -0.00133 0.00442 0.00309 5.41898 d7 3.40900 -0.00011 -0.00028 0.00431 0.00403 3.41303 d8 1.26934 0.00009 -0.00034 0.00398 0.00364 1.27297 d10 3.49770 -0.00011 -0.00174 -0.00051 -0.00225 3.49545 d11 1.41749 -0.00001 -0.00208 0.00013 -0.00196 1.41553 d12 5.59173 -0.00003 -0.00172 -0.00083 -0.00255 5.58918 d13 3.14123 -0.00001 -0.00228 0.00155 -0.00073 3.14050 d14 3.14408 0.00005 0.00017 0.00041 0.00058 3.14466 d15 3.12973 0.00002 0.00016 0.00054 0.00070 3.13044 d16 3.16167 0.00000 0.00009 -0.00004 0.00005 3.16172 d17 3.16999 0.00002 0.00064 0.00004 0.00068 3.17066 d18 4.23316 0.00001 -0.00047 -0.00076 -0.00123 4.23193 d19 3.47939 -0.00004 -0.01595 0.00633 -0.00962 3.46977 d20 1.39463 0.00005 -0.01684 0.00786 -0.00898 1.38566 d21 5.52588 0.00002 -0.01657 0.00763 -0.00894 5.51694 d22 2.76254 0.00002 -0.00006 0.00070 0.00064 2.76318 d23 0.70352 -0.00002 -0.00003 0.00052 0.00050 0.70402 d24 4.84291 0.00004 0.00007 0.00097 0.00105 4.84396 d25 3.10201 -0.00001 0.00045 0.00150 0.00195 3.10397 d26 1.02613 0.00000 0.00060 0.00077 0.00137 1.02749 d27 5.19276 0.00002 0.00071 0.00137 0.00208 5.19484 d28 3.08376 -0.00005 -0.00224 -0.00986 -0.01211 3.07165 d29 1.01827 -0.00006 -0.00212 -0.00995 -0.01207 1.00620 d30 5.14250 -0.00001 -0.00203 -0.00994 -0.01197 5.13053 d31 2.79428 0.00001 -0.00162 0.01120 0.00958 2.80386 d32 0.73653 0.00001 -0.00177 0.01167 0.00990 0.74643 d33 4.86128 0.00001 -0.00193 0.01198 0.01005 4.87133 d34 3.21482 -0.00001 -0.00566 -0.00597 -0.01163 3.20319 d35 1.12289 -0.00002 -0.00572 -0.00656 -0.01228 1.11061 d36 5.28236 -0.00001 -0.00560 -0.00625 -0.01184 5.27052 d37 2.12891 0.00001 0.02480 -0.02054 0.00426 2.13316 d38 6.32604 0.00000 0.02538 -0.02107 0.00431 6.33035 d39 4.23814 0.00000 0.02469 -0.02047 0.00421 4.24235 d5 6.20192 -0.00001 -0.00099 -0.00169 -0.00268 6.19924 d9 2.35619 -0.02375 0.00000 0.00000 0.00000 2.35619 Item Value Threshold Converged? Maximum Force 0.000939 0.002500 YES RMS Force 0.000130 0.001667 YES Maximum Displacement 0.012282 0.010000 NO RMS Displacement 0.003613 0.006667 YES Predicted change in Energy=-4.084225D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.366788( 1) 3 3 N 2 1.340088( 2) 1 121.564( 42) 4 4 C 3 1.347862( 3) 2 119.347( 43) 1 -0.355( 82) 0 5 5 C 4 1.360275( 4) 3 121.359( 44) 2 0.585( 83) 0 6 6 C 1 1.399579( 5) 2 121.105( 45) 3 -1.192( 84) 0 7 7 C 6 1.519688( 6) 1 123.755( 46) 2 175.514( 85) 0 8 8 Si 7 1.932360( 7) 6 118.176( 47) 1 355.190( 86) 0 9 9 C 8 1.894388( 8) 7 110.100( 48) 6 310.485( 87) 0 10 10 C 8 1.883281( 9) 7 108.763( 49) 6 195.552( 88) 0 11 11 C 8 1.883668( 10) 7 110.862( 50) 6 72.936( 89) 0 12 12 Si 7 1.961225( 11) 6 110.304( 51) 1 135.000( 90) 0 13 13 C 12 1.879046( 12) 7 113.005( 52) 6 200.275( 91) 0 14 14 C 12 1.890437( 13) 7 109.736( 53) 6 81.104( 92) 0 15 15 C 12 1.884054( 14) 7 108.370( 54) 6 320.236( 93) 0 16 16 C 3 1.495241( 15) 2 121.146( 55) 1 179.937( 94) 0 17 17 H 1 1.063872( 16) 2 117.861( 56) 3 180.176( 95) 0 18 18 H 2 1.068757( 17) 1 121.486( 57) 6 179.361( 96) 0 19 19 H 4 1.069469( 18) 3 116.639( 58) 2 181.153( 97) 0 20 20 H 5 1.066221( 19) 4 118.248( 59) 3 181.666( 98) 0 21 21 H 7 1.099319( 20) 6 103.907( 60) 1 242.471( 99) 0 22 22 H 9 1.088364( 21) 8 108.398( 61) 7 198.803(100) 0 23 23 H 9 1.085180( 22) 8 115.494( 62) 7 79.392(101) 0 24 24 H 9 1.088699( 23) 8 111.418( 63) 7 316.097(102) 0 25 25 H 10 1.088141( 24) 8 108.702( 64) 7 158.319(103) 0 26 26 H 10 1.088604( 25) 8 112.256( 65) 7 40.337(104) 0 27 27 H 10 1.082958( 26) 8 113.660( 66) 7 277.539(105) 0 28 28 H 11 1.088236( 27) 8 110.113( 67) 7 177.844(106) 0 29 29 H 11 1.087551( 28) 8 111.789( 68) 7 58.871(107) 0 30 30 H 11 1.088052( 29) 8 113.196( 69) 7 297.642(108) 0 31 31 H 13 1.089176( 30) 12 107.675( 70) 7 175.993(109) 0 32 32 H 13 1.085248( 31) 12 113.644( 71) 7 57.651(110) 0 33 33 H 13 1.085520( 32) 12 112.820( 72) 7 293.958(111) 0 34 34 H 14 1.088407( 33) 12 108.564( 73) 7 160.649(112) 0 35 35 H 14 1.088298( 34) 12 112.337( 74) 7 42.767(113) 0 36 36 H 14 1.086607( 35) 12 114.264( 75) 7 279.107(114) 0 37 37 H 15 1.088069( 36) 12 109.830( 76) 7 183.529(115) 0 38 38 H 15 1.086561( 37) 12 113.414( 77) 7 63.633(116) 0 39 39 H 15 1.088347( 38) 12 111.175( 78) 7 301.979(117) 0 40 40 H 16 1.079207( 39) 3 109.019( 79) 2 122.221(118) 0 41 41 H 16 1.077666( 40) 3 108.814( 80) 2 362.702(119) 0 42 42 H 16 1.079289( 41) 3 109.027( 81) 2 243.069(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.366788 3 7 0 1.141827 0.000000 2.068262 4 6 0 2.319671 -0.007273 1.413006 5 6 0 2.373614 -0.002750 0.053808 6 6 0 1.198090 0.024937 -0.723035 7 6 0 1.272396 -0.072366 -2.237783 8 14 0 -0.366429 -0.382027 -3.213683 9 6 0 -1.311786 -1.837078 -2.453530 10 6 0 0.064638 -0.928310 -4.963684 11 6 0 -1.441804 1.164455 -3.226766 12 14 0 2.522781 1.262857 -2.944973 13 6 0 2.244442 1.638215 -4.764987 14 6 0 4.295618 0.627440 -2.780512 15 6 0 2.298238 2.860579 -1.972078 16 6 0 1.130904 0.001399 3.563463 17 1 0 -0.940549 0.002885 -0.497174 18 1 0 -0.911361 -0.008798 1.924986 19 1 0 3.203295 -0.026203 2.015182 20 1 0 3.331473 -0.036208 -0.413325 21 1 0 1.834861 -0.999990 -2.415687 22 1 0 -2.027267 -2.202908 -3.187555 23 1 0 -1.878572 -1.608466 -1.556811 24 1 0 -0.645614 -2.666379 -2.221710 25 1 0 -0.786870 -1.460650 -5.382729 26 1 0 0.908253 -1.616003 -4.984916 27 1 0 0.288284 -0.106664 -5.632773 28 1 0 -2.342958 0.988683 -3.810959 29 1 0 -0.927437 2.010023 -3.677551 30 1 0 -1.760453 1.473271 -2.233311 31 1 0 2.931321 2.435022 -5.047120 32 1 0 1.242118 1.989012 -4.988709 33 1 0 2.458600 0.789792 -5.407381 34 1 0 4.929924 1.189513 -3.463416 35 1 0 4.386568 -0.421049 -3.057623 36 1 0 4.725321 0.754084 -1.790546 37 1 0 2.937345 3.637762 -2.386107 38 1 0 2.550551 2.764309 -0.919611 39 1 0 1.272777 3.219397 -2.036719 40 1 0 1.671839 -0.861743 3.919921 41 1 0 0.109414 -0.045796 3.903599 42 1 0 1.590969 0.911138 3.917836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366788 0.000000 3 N 2.362515 1.340088 0.000000 4 C 2.716158 2.320143 1.347862 0.000000 5 C 2.374225 2.712557 2.361214 1.360275 0.000000 6 C 1.399579 2.409025 2.791976 2.412810 1.409293 7 C 2.575248 3.823240 4.308633 3.798590 2.543407 8 Si 3.256989 4.610957 5.506335 5.363006 4.281143 9 C 3.333984 4.437394 5.462754 5.611218 4.820133 10 C 5.050158 6.398501 7.174285 6.826101 5.600291 11 C 3.721125 4.953331 6.005699 6.086799 5.165456 12 Si 4.078247 5.152719 5.351110 4.543839 3.258328 13 C 5.516010 6.732008 7.112862 6.393816 5.092174 14 C 5.155314 6.003841 5.818134 4.678976 3.482041 15 C 4.165801 4.961132 5.083753 4.436646 3.508354 16 C 3.738611 2.470694 1.495241 2.457175 3.723174 17 H 1.063872 2.087821 3.304204 3.778615 3.359656 18 H 2.129842 1.068757 2.058200 3.271345 3.780529 19 H 3.784540 3.268363 2.062317 1.069469 2.129767 20 H 3.357210 3.777410 3.309703 2.088076 1.066221 21 H 3.194095 4.321321 4.646082 3.984899 2.717195 22 H 4.372999 5.450197 6.520703 6.699391 5.891933 23 H 2.922303 3.829311 4.985091 5.385989 4.822188 24 H 3.530211 4.517046 5.358020 5.392116 4.624785 25 H 5.632622 6.950441 7.833941 7.612156 6.455235 26 H 5.318437 6.616686 7.239706 6.746371 5.489864 27 H 5.641154 7.006307 7.748927 7.333445 6.057772 28 H 4.581524 5.768537 6.905539 7.072613 6.177817 29 H 4.292402 5.508692 6.429341 6.366080 5.373196 30 H 3.202718 4.269711 5.394190 5.668779 4.949753 31 H 6.324191 7.460575 7.730478 6.933408 5.680954 32 H 5.512371 6.774316 7.332603 6.791776 5.538445 33 H 5.992350 7.249679 7.631704 6.868209 5.519052 34 H 6.141201 7.003568 6.809118 5.659082 4.508557 35 H 5.363611 6.244572 6.081145 4.942651 3.729338 36 H 5.109145 5.732893 5.319819 4.077936 3.083013 37 H 5.249269 5.995460 6.024833 5.301044 4.418632 38 H 3.872002 4.401629 4.307354 3.629886 2.938617 39 H 4.016554 4.854723 5.218480 4.838180 3.995544 40 H 4.347808 3.171142 2.110013 2.726615 4.022088 41 H 3.905401 2.539583 2.106285 3.330132 4.466469 42 H 4.325598 3.141529 2.110172 2.765621 4.047028 6 7 8 9 10 6 C 0.000000 7 C 1.519688 0.000000 8 Si 2.969288 1.932360 0.000000 9 C 3.572281 3.136678 1.894388 0.000000 10 C 4.491826 3.101911 1.883281 3.003544 0.000000 11 C 3.812638 3.142402 1.883668 3.102257 3.109005 12 Si 2.867798 1.961225 3.335474 4.955302 3.862495 13 C 4.476036 3.202768 3.647543 5.483361 3.373140 14 C 3.767081 3.150263 4.789712 6.133820 5.008771 15 C 3.288054 3.118513 4.376817 5.944077 5.319244 16 C 4.287089 5.803441 6.951168 6.749144 8.643698 17 H 2.150646 2.816471 2.803068 2.711201 4.671963 18 H 3.385696 4.701221 5.180943 4.761759 7.017966 19 H 3.394303 4.670998 6.341181 6.605650 7.705163 20 H 2.156614 2.751319 4.651460 5.381954 5.672198 21 H 2.078707 1.099319 2.421643 3.256307 3.103404 22 H 4.630343 4.040921 2.464685 1.088364 3.025773 23 H 3.581764 3.570983 2.556551 1.085180 3.980636 24 H 3.590049 3.226130 2.506036 1.088699 3.323216 25 H 5.278236 4.007317 2.458649 2.999573 1.088141 26 H 4.576059 3.172089 2.506946 3.374220 1.088604 27 H 4.995057 3.534913 2.521204 3.957542 1.082958 28 H 4.796156 4.083074 2.478357 3.300130 3.286359 29 H 4.145793 3.353885 2.500361 4.055384 3.357402 30 H 3.623753 3.403996 2.519238 3.347866 4.068597 31 H 5.245027 4.114778 4.708759 6.556028 4.420049 32 H 4.696329 3.437701 3.370455 5.252478 3.146085 33 H 4.910905 3.492384 3.763809 5.462737 2.979898 34 H 4.774151 4.058575 5.530232 7.009927 5.514254 35 H 3.976883 3.239103 4.755719 5.902653 4.750733 36 H 3.756673 3.578510 5.407586 6.603055 5.883980 37 H 4.340890 4.069289 5.268635 6.930624 5.978743 38 H 3.061365 3.379051 4.865282 6.200268 6.014127 39 H 3.454840 3.297899 4.128256 5.694001 5.218256 40 H 4.750546 6.220933 7.434580 7.104519 9.028066 41 H 4.753521 6.250585 7.141091 6.755856 8.911204 42 H 4.741033 6.241829 7.507480 7.521502 9.197536 11 12 13 14 15 11 C 0.000000 12 Si 3.975804 0.000000 13 C 4.022310 1.879046 0.000000 14 C 5.779752 1.890437 3.027727 0.000000 15 C 4.294065 1.884054 3.049165 3.103224 0.000000 16 C 7.353824 6.774093 8.560503 7.117117 6.338753 17 H 3.008516 4.424241 5.570700 5.746403 4.564153 18 H 5.310220 6.093188 7.578092 7.046924 5.807061 19 H 7.104409 5.169905 7.047012 4.961764 5.005085 20 H 5.669322 2.958175 4.787723 2.640754 3.447993 21 H 4.009888 2.423604 3.556275 2.972701 3.913502 22 H 3.418104 5.724798 5.957349 6.939411 6.769511 23 H 3.266283 5.435384 6.150819 6.679621 6.131113 24 H 4.039720 5.099091 5.774964 5.964669 6.267044 25 H 3.459521 4.930916 4.378746 6.079748 6.310582 26 H 4.042871 3.880194 3.524728 4.622410 5.572167 27 H 3.224565 3.754042 2.761198 4.973231 5.123001 28 H 1.088236 4.949800 4.730360 6.727779 5.331622 29 H 1.087551 3.605403 3.373659 5.476907 3.746607 30 H 1.088052 4.347049 4.740862 6.139288 4.297190 31 H 4.904309 2.441290 1.089176 3.204086 3.168245 32 H 3.314781 2.518780 1.085248 4.006728 3.312866 33 H 4.484262 2.508258 1.085520 3.209585 4.014372 34 H 6.376171 2.463433 3.017820 1.088407 3.455767 35 H 6.042545 2.514346 3.427005 1.088298 4.038392 36 H 6.345436 2.538255 3.972877 1.086607 3.218852 37 H 5.099108 2.474747 3.183924 3.326033 1.088069 38 H 4.880716 2.521353 4.018545 3.327825 1.086561 39 H 3.606654 2.493087 3.299654 4.050806 1.088347 40 H 8.054526 7.236354 9.055678 7.348312 6.997408 41 H 7.396829 7.378337 9.085077 7.915484 6.910973 42 H 7.765772 6.934705 8.737682 7.229348 6.244328 16 17 18 19 20 16 C 0.000000 17 H 4.558475 0.000000 18 H 2.618312 2.422364 0.000000 19 H 2.587032 4.846052 4.115681 0.000000 20 H 4.545190 4.273024 4.844594 2.431908 0.000000 21 H 6.103161 3.519851 5.231218 4.738510 2.679213 22 H 7.772339 3.644808 5.674279 7.691898 6.411477 23 H 6.153521 2.144567 3.951879 6.409997 5.560947 24 H 6.613719 3.191548 4.932387 6.303640 5.099537 25 H 9.265516 5.102371 7.451581 8.526907 6.609445 26 H 8.702893 5.116512 7.323991 7.536316 5.409917 27 H 9.235391 5.281705 7.653003 8.185046 6.042236 28 H 8.211246 3.730914 5.995457 8.107703 6.692794 29 H 7.791253 3.760794 5.955193 7.322320 5.742870 30 H 6.642962 2.418356 4.495433 6.703500 5.614142 31 H 9.127221 6.450478 8.327588 7.483830 5.266798 32 H 8.780809 5.374255 7.511850 7.547304 5.422274 33 H 9.102768 6.023584 8.109130 7.504323 5.136612 34 H 8.075964 6.683497 8.036880 5.871478 3.655201 35 H 7.390304 5.925690 7.284531 5.223925 2.872916 36 H 6.492440 5.859966 6.794067 4.172407 2.112845 37 H 7.203038 5.640786 6.833408 5.732950 4.188707 38 H 5.454083 4.471207 5.269411 4.101956 2.951112 39 H 6.460470 4.197018 5.557590 5.538837 4.180024 40 H 1.079207 5.204123 3.373456 2.582928 4.713058 41 H 1.077666 4.524555 2.226715 3.624721 5.386798 42 H 1.079289 5.169703 3.328572 2.664263 4.762958 21 22 23 24 25 21 H 0.000000 22 H 4.118109 0.000000 23 H 3.859727 1.742067 0.000000 24 H 2.994534 1.748321 1.755407 0.000000 25 H 3.986103 2.628368 3.981370 3.386115 0.000000 26 H 2.799823 3.491739 4.417958 3.339625 1.748094 27 H 3.679616 3.966750 4.854291 4.365736 1.746927 28 H 4.832782 3.267193 3.470162 4.331993 3.300167 29 H 4.275836 4.381611 4.300658 4.905877 3.869491 30 H 4.367673 3.807369 3.157325 4.287155 4.413002 31 H 4.463852 7.039600 7.187984 6.841176 5.395724 32 H 3.988222 5.612951 5.870134 5.735196 4.021469 33 H 3.541554 5.831542 6.276113 5.632918 3.949452 34 H 3.933329 7.745136 7.603911 6.891761 6.587023 35 H 2.694154 6.658017 6.550907 5.573429 5.766399 36 H 3.438362 7.502858 7.017669 6.382194 6.942123 37 H 4.767085 7.707342 7.169638 7.253056 6.988800 38 H 4.113442 7.125534 6.256542 6.434540 6.993431 39 H 4.273498 6.451055 5.785290 6.193287 6.110709 40 H 6.339213 8.123935 6.569445 6.807858 9.640707 41 H 6.619746 7.713819 6.017483 6.704993 9.436155 42 H 6.620077 8.560111 6.953983 7.449494 9.888377 26 27 28 29 30 26 H 0.000000 27 H 1.755615 0.000000 28 H 4.328156 3.382636 0.000000 29 H 4.269312 3.127497 1.750610 0.000000 30 H 4.923102 4.271986 1.750175 1.751528 0.000000 31 H 4.528518 3.713328 5.606961 4.116595 5.554749 32 H 3.620444 2.390916 3.903911 2.535062 4.107753 33 H 2.893079 2.358963 5.063900 3.993309 5.323746 34 H 5.134173 5.284980 7.283951 5.918427 6.808438 35 H 4.152235 4.850379 6.916747 5.876485 6.484891 36 H 5.512832 5.932192 7.355113 6.090308 6.540531 37 H 6.202667 5.619528 6.076959 4.387927 5.174716 38 H 6.197660 5.964414 5.954761 4.502397 4.688000 39 H 5.675019 4.996351 4.604081 2.999310 3.505438 40 H 8.969287 9.681857 8.905571 8.527888 7.422614 41 H 9.061424 9.538244 8.160802 7.923086 6.592847 42 H 9.279631 9.692629 8.672721 8.077118 7.027420 31 32 33 34 35 31 H 0.000000 32 H 1.748069 0.000000 33 H 1.749295 1.758762 0.000000 34 H 2.837927 4.070090 3.169578 0.000000 35 H 3.772663 4.407387 3.271783 1.747517 0.000000 36 H 4.080351 4.887330 4.268582 1.740677 1.761015 37 H 2.920207 3.516491 4.179501 3.335399 4.361781 38 H 4.158094 4.344035 4.903800 3.822610 4.253065 39 H 3.525411 3.198286 4.320940 4.419346 4.898039 40 H 9.636534 9.363501 9.505006 8.326851 7.500006 41 H 9.707368 9.192203 9.639047 8.890232 8.178844 42 H 9.191801 8.978310 9.366279 8.106109 7.631981 36 37 38 39 40 36 H 0.000000 37 H 3.444874 0.000000 38 H 3.086934 1.750183 0.000000 39 H 4.249521 1.751539 1.757196 0.000000 40 H 6.674136 7.849399 6.110767 7.231633 0.000000 41 H 7.373581 7.818325 6.092553 6.877665 1.762728 42 H 6.514174 6.999066 5.268391 6.394219 1.774726 41 42 41 H 0.000000 42 H 1.763783 0.000000 Interatomic angles: C1-C2-N3=121.5642 C2-N3-C4=119.3473 N3-C4-C5=121.3588 C2-C1-C6=121.1051 C1-C6-C7=123.7551 C6-C7-Si8=118.176 C7-Si8-C9=110.1 C7-Si8-C10=108.7628 C9-Si8-C10=105.325 C7-Si8-C11=110.8618 C9-Si8-C11=110.3948 C10-Si8-C11=111.2455 C6-C7-Si12=110.3037 Si8-C7-Si12=117.885 C7-Si12-C13=113.0053 C7-Si12-C14=109.736 C13-Si12-C14=106.8771 C7-Si12-C15=108.3704 C13-Si12-C15=108.2465 C14-Si12-C15=110.6025 C2-N3-C16=121.1457 C4-N3-C16=119.5064 C2-C1-H17=117.8608 C6-C1-H17=121.0197 C1-C2-H18=121.4858 N3-C2-H18=116.9478 N3-C4-H19=116.6394 C5-C4-H19=121.9993 C4-C5-H20=118.2483 C6-C7-H21=103.9072 Si8-C7-H21=102.5315 Si12-C7-H21=100.9482 Si8-C9-H22=108.3975 Si8-C9-H23=115.4936 H22-C9-H23=106.5446 Si8-C9-H24=111.4177 H22-C9-H24=106.8474 H23-C9-H24=107.7047 Si8-C10-H25=108.7016 Si8-C10-H26=112.256 H25-C10-H26=106.8499 Si8-C10-H27=113.6596 H25-C10-H27=107.1485 H26-C10-H27=107.8906 Si8-C11-H28=110.1129 Si8-C11-H29=111.7891 H28-C11-H29=107.1408 Si8-C11-H30=113.1955 H28-C11-H30=107.0665 H29-C11-H30=107.2354 Si12-C13-H31=107.675 Si12-C13-H32=113.6439 H31-C13-H32=107.0125 Si12-C13-H33=112.8202 H31-C13-H33=107.1019 H32-C13-H33=108.2314 Si12-C14-H34=108.5642 Si12-C14-H35=112.3366 H34-C14-H35=106.8018 Si12-C14-H36=114.2638 H34-C14-H36=106.3186 H35-C14-H36=108.1327 Si12-C15-H37=109.8298 Si12-C15-H38=113.4139 H37-C15-H38=107.1856 Si12-C15-H39=111.1745 H37-C15-H39=107.1783 H38-C15-H39=107.7904 N3-C16-H40=109.0188 N3-C16-H41=108.814 H40-C16-H41=109.6231 N3-C16-H42=109.0265 H40-C16-H42=110.6122 H41-C16-H42=109.7142 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.561035 -1.136873 0.344907 2 6 0 2.922959 -1.148045 0.459570 3 7 0 3.673008 -0.131983 0.011375 4 6 0 3.073285 0.924156 -0.573120 5 6 0 1.721014 0.985557 -0.707064 6 6 0 0.892379 -0.047690 -0.225531 7 6 0 -0.606704 -0.012233 -0.472403 8 14 0 -1.630308 -1.608987 -0.102768 9 6 0 -0.811190 -3.110474 -0.917192 10 6 0 -3.315772 -1.452699 -0.928317 11 6 0 -1.801928 -1.881116 1.753222 12 14 0 -1.350843 1.708314 0.104119 13 6 0 -3.203646 1.641609 0.409876 14 6 0 -1.062276 3.009898 -1.236164 15 6 0 -0.505599 2.212381 1.710712 16 6 0 5.162300 -0.153355 0.142909 17 1 0 1.023356 -1.973199 0.723435 18 1 0 3.439037 -1.972091 0.903251 19 1 0 3.714193 1.701522 -0.931873 20 1 0 1.300777 1.831613 -1.201449 21 1 0 -0.692544 0.078622 -1.564593 22 1 0 -1.548467 -3.907988 -0.987395 23 1 0 0.040655 -3.522994 -0.386341 24 1 0 -0.491150 -2.886288 -1.933352 25 1 0 -3.733379 -2.448819 -1.060227 26 1 0 -3.250065 -1.004465 -1.918179 27 1 0 -4.031178 -0.880448 -0.350804 28 1 0 -2.411791 -2.761200 1.947583 29 1 0 -2.288513 -1.039813 2.241291 30 1 0 -0.848324 -2.036585 2.253547 31 1 0 -3.510979 2.614151 0.791990 32 1 0 -3.496465 0.903017 1.149135 33 1 0 -3.773561 1.459910 -0.495958 34 1 0 -1.754536 3.833924 -1.073723 35 1 0 -1.259426 2.625681 -2.235114 36 1 0 -0.065662 3.442851 -1.230956 37 1 0 -0.945095 3.134495 2.085468 38 1 0 0.561285 2.386608 1.601085 39 1 0 -0.641512 1.455364 2.480745 40 1 0 5.603350 -0.057361 -0.837371 41 1 0 5.458909 -1.091305 0.582948 42 1 0 5.470995 0.661407 0.779882 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5545316 0.3054427 0.2302673 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1419.9448144850 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -1133.66330045 A.U. after 9 cycles Convg = 0.4783D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000612307 0.010691822 -0.000763585 2 6 0.000010033 0.000016248 0.000014102 3 7 -0.000033280 -0.000005369 0.000001164 4 6 0.000020430 0.000008793 -0.000016774 5 6 -0.000031557 -0.000013721 0.000018425 6 6 -0.001235925 -0.014151589 0.000819798 7 6 0.007097393 -0.001269029 0.000291395 8 14 -0.000103557 -0.000000452 0.000109768 9 6 -0.000000236 0.000084522 0.000106278 10 6 0.000037896 0.000064867 -0.000044897 11 6 -0.000025997 -0.000017519 0.000001775 12 14 -0.005092754 0.004554721 -0.000469941 13 6 0.000015966 0.000067342 -0.000005504 14 6 -0.000021716 -0.000034134 0.000025797 15 6 -0.000015300 0.000027434 -0.000023036 16 6 0.000002210 -0.000003271 0.000001429 17 1 -0.000096534 -0.000034908 -0.000109611 18 1 -0.000005550 0.000014369 -0.000008315 19 1 0.000000232 0.000001511 -0.000000720 20 1 0.000014514 0.000025824 -0.000017686 21 1 -0.000004034 -0.000000021 0.000022916 22 1 0.000031518 0.000002466 -0.000035355 23 1 -0.000000166 0.000021523 0.000058341 24 1 0.000022345 0.000003977 -0.000019344 25 1 -0.000000996 -0.000002138 0.000026196 26 1 -0.000005069 -0.000018440 0.000000697 27 1 -0.000024283 -0.000045565 -0.000007175 28 1 -0.000000781 0.000001366 0.000006401 29 1 0.000002112 -0.000001744 0.000000539 30 1 -0.000009904 -0.000014428 -0.000006395 31 1 0.000024191 -0.000015049 -0.000004646 32 1 0.000020316 0.000029509 -0.000007241 33 1 -0.000007185 0.000013444 0.000031693 34 1 -0.000022418 0.000012392 -0.000019164 35 1 0.000014827 0.000000179 0.000017686 36 1 0.000007795 -0.000007890 -0.000000179 37 1 -0.000007228 0.000008981 -0.000001791 38 1 0.000016556 -0.000012532 -0.000009897 39 1 0.000019131 -0.000002464 0.000017018 40 1 0.000001350 0.000000593 -0.000000554 41 1 0.000000274 -0.000002735 0.000000320 42 1 -0.000002312 0.000001116 0.000000069 ------------------------------------------------------------------- Cartesian Forces: Max 0.014151589 RMS 0.001818807 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000009( 1) 3 N 2 -0.000031( 2) 1 -0.000096( 42) 4 C 3 0.000011( 3) 2 -0.000097( 43) 1 0.000122( 82) 0 5 C 4 -0.000001( 4) 3 -0.000064( 44) 2 0.000024( 83) 0 6 C 1 -0.000019( 5) 2 0.000088( 45) 3 0.000205( 84) 0 7 C 6 -0.000186( 6) 1 -0.000565( 46) 2 0.000165( 85) 0 8 Si 7 -0.000047( 7) 6 -0.001153( 47) 1 0.000049( 86) 0 9 C 8 -0.000069( 8) 7 -0.000366( 48) 6 0.000320( 87) 0 10 C 8 0.000025( 9) 7 0.000071( 49) 6 0.000058( 88) 0 11 C 8 -0.000007( 10) 7 0.000136( 50) 6 -0.000110( 89) 0 12 Si 7 0.000104( 11) 6 -0.000745( 51) 1 -0.023539( 90) 0 13 C 12 -0.000003( 12) 7 0.000396( 52) 6 0.000125( 91) 0 14 C 12 -0.000008( 13) 7 -0.000075( 53) 6 -0.000027( 92) 0 15 C 12 0.000007( 14) 7 0.000088( 54) 6 0.000045( 93) 0 16 C 3 0.000001( 15) 2 0.000005( 55) 1 0.000019( 94) 0 17 H 1 0.000136( 16) 2 0.000104( 56) 3 -0.000063( 95) 0 18 H 2 0.000000( 17) 1 -0.000020( 57) 6 -0.000025( 96) 0 19 H 4 0.000000( 18) 3 0.000001( 58) 2 -0.000003( 97) 0 20 H 5 0.000020( 19) 4 0.000020( 59) 3 -0.000047( 98) 0 21 H 7 -0.000006( 20) 6 -0.000046( 60) 1 0.000007( 99) 0 22 H 9 0.000002( 21) 8 -0.000071( 61) 7 0.000064( 100) 0 23 H 9 0.000053( 22) 8 -0.000036( 62) 7 -0.000051( 101) 0 24 H 9 0.000007( 23) 8 -0.000054( 63) 7 -0.000024( 102) 0 25 H 10 -0.000008( 24) 8 -0.000046( 64) 7 -0.000021( 103) 0 26 H 10 0.000008( 25) 8 0.000001( 65) 7 0.000033( 104) 0 27 H 10 -0.000035( 26) 8 0.000064( 66) 7 -0.000043( 105) 0 28 H 11 -0.000003( 27) 8 0.000006( 67) 7 0.000010( 106) 0 29 H 11 -0.000001( 28) 8 -0.000005( 68) 7 -0.000002( 107) 0 30 H 11 -0.000007( 29) 8 -0.000008( 69) 7 -0.000032( 108) 0 31 H 13 0.000005( 30) 12 -0.000008( 70) 7 0.000055( 109) 0 32 H 13 -0.000008( 31) 12 0.000029( 71) 7 0.000062( 110) 0 33 H 13 -0.000031( 32) 12 -0.000033( 72) 7 0.000010( 111) 0 34 H 14 0.000005( 33) 12 -0.000062( 73) 7 -0.000018( 112) 0 35 H 14 -0.000003( 34) 12 0.000037( 74) 7 -0.000027( 113) 0 36 H 14 0.000002( 35) 12 0.000021( 75) 7 0.000008( 114) 0 37 H 15 0.000003( 36) 12 0.000014( 76) 7 0.000017( 115) 0 38 H 15 -0.000005( 37) 12 -0.000036( 77) 7 0.000027( 116) 0 39 H 15 -0.000020( 38) 12 0.000026( 78) 7 0.000020( 117) 0 40 H 16 0.000000( 39) 3 -0.000001( 79) 2 0.000003( 118) 0 41 H 16 0.000000( 40) 3 0.000001( 80) 2 0.000005( 119) 0 42 H 16 0.000000( 41) 3 0.000000( 81) 2 0.000005( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.023539219 RMS 0.002154504 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 17 out of a maximum of 130 on scan point 5 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 2 3 4 6 5 7 8 10 9 11 13 12 15 17 16 14 Trust test=-2.97D-01 RLast= 6.63D-02 DXMaxT set to 5.00D-02 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.80229. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.58287 0.00000 -0.00006 0.00000 -0.00006 2.58281 r2 2.53235 0.00003 0.00009 0.00000 0.00009 2.53244 r3 2.54719 0.00001 -0.00009 0.00000 -0.00009 2.54710 r4 2.57056 0.00001 0.00006 0.00000 0.00006 2.57061 r5 2.64473 0.00000 0.00009 0.00000 0.00009 2.64481 r6 2.87190 0.00013 0.00001 0.00000 0.00001 2.87191 r7 3.65135 0.00002 0.00005 0.00000 0.00005 3.65141 r8 3.57974 0.00006 -0.00026 0.00000 -0.00026 3.57948 r9 3.55894 -0.00002 -0.00004 0.00000 -0.00004 3.55890 r10 3.55960 0.00000 0.00001 0.00000 0.00001 3.55961 r11 3.70655 -0.00009 -0.00014 0.00000 -0.00014 3.70641 r12 3.55084 0.00001 -0.00006 0.00000 -0.00006 3.55078 r13 3.57267 0.00000 0.00006 0.00000 0.00006 3.57274 r14 3.56053 0.00000 -0.00009 0.00000 -0.00009 3.56044 r15 2.82561 0.00000 -0.00001 0.00000 -0.00001 2.82560 r16 2.01070 -0.00010 -0.00009 0.00000 -0.00009 2.01062 r17 2.01966 0.00000 0.00001 0.00000 0.00001 2.01967 r18 2.02101 0.00000 -0.00001 0.00000 -0.00001 2.02099 r19 2.01496 0.00000 -0.00002 0.00000 -0.00002 2.01494 r20 2.07712 0.00000 0.00009 0.00000 0.00009 2.07721 r21 2.05671 -0.00001 0.00007 0.00000 0.00007 2.05677 r22 2.05080 -0.00004 -0.00017 0.00000 -0.00017 2.05063 r23 2.05741 -0.00001 0.00002 0.00000 0.00002 2.05743 r24 2.05630 0.00001 0.00001 0.00000 0.00001 2.05630 r25 2.05714 0.00000 0.00000 0.00000 0.00000 2.05715 r26 2.04653 0.00003 -0.00001 0.00000 -0.00001 2.04652 r27 2.05649 0.00000 -0.00001 0.00000 -0.00001 2.05648 r28 2.05523 0.00000 0.00003 0.00000 0.00003 2.05526 r29 2.05601 0.00000 -0.00001 0.00000 -0.00001 2.05600 r30 2.05825 -0.00001 0.00000 0.00000 0.00000 2.05825 r31 2.05100 0.00001 -0.00003 0.00000 -0.00003 2.05097 r32 2.05118 0.00003 0.00005 0.00000 0.00005 2.05123 r33 2.05680 -0.00001 -0.00002 0.00000 -0.00002 2.05678 r34 2.05653 0.00000 0.00000 0.00000 0.00000 2.05654 r35 2.05346 0.00001 0.00001 0.00000 0.00001 2.05347 r36 2.05615 0.00000 0.00001 0.00000 0.00001 2.05616 r37 2.05328 0.00000 0.00004 0.00000 0.00004 2.05332 r38 2.05659 0.00001 0.00000 0.00000 0.00000 2.05659 r39 2.03942 0.00000 -0.00008 0.00000 -0.00008 2.03934 r40 2.03649 0.00000 0.00002 0.00000 0.00002 2.03651 r41 2.03955 0.00000 0.00006 0.00000 0.00006 2.03961 a1 2.12160 0.00005 0.00004 0.00000 0.00004 2.12164 a2 2.08305 0.00008 -0.00002 0.00000 -0.00002 2.08303 a3 2.11812 0.00007 0.00000 0.00000 0.00000 2.11812 a4 2.11367 -0.00012 -0.00001 0.00000 -0.00001 2.11365 a5 2.15888 0.00046 0.00046 0.00000 0.00046 2.15934 a6 2.05970 0.00094 0.00098 0.00000 0.00098 2.06068 a7 1.91979 0.00026 0.00045 0.00000 0.00045 1.92023 a8 1.89857 -0.00013 0.00028 0.00000 0.00028 1.89885 a9 1.93612 -0.00009 -0.00021 0.00000 -0.00021 1.93591 a10 1.92294 0.00066 0.00032 0.00000 0.00032 1.92326 a11 1.97312 -0.00039 -0.00032 0.00000 -0.00032 1.97281 a12 1.91416 -0.00002 0.00041 0.00000 0.00041 1.91457 a13 1.89211 -0.00003 -0.00023 0.00000 -0.00023 1.89188 a14 2.11446 -0.00002 -0.00023 0.00000 -0.00023 2.11423 a15 2.05723 -0.00008 -0.00005 0.00000 -0.00005 2.05718 a16 2.12030 0.00001 0.00004 0.00000 0.00004 2.12034 a17 2.03570 0.00000 0.00005 0.00000 0.00005 2.03575 a18 2.06393 -0.00001 -0.00002 0.00000 -0.00002 2.06390 a19 1.81448 0.00004 -0.00029 0.00000 -0.00029 1.81419 a20 1.89172 0.00006 -0.00012 0.00000 -0.00012 1.89160 a21 2.01593 0.00002 0.00127 0.00000 0.00127 2.01720 a22 1.94415 0.00005 -0.00099 0.00000 -0.00099 1.94316 a23 1.89686 0.00003 0.00001 0.00000 0.00001 1.89687 a24 1.95957 -0.00001 -0.00006 0.00000 -0.00006 1.95950 a25 1.98363 -0.00005 0.00005 0.00000 0.00005 1.98368 a26 1.92125 -0.00001 0.00005 0.00000 0.00005 1.92131 a27 1.95090 0.00000 -0.00024 0.00000 -0.00024 1.95067 a28 1.97642 0.00001 0.00022 0.00000 0.00022 1.97664 a29 1.87920 0.00001 0.00005 0.00000 0.00005 1.87925 a30 1.98326 -0.00002 -0.00015 0.00000 -0.00015 1.98310 a31 1.96923 0.00002 0.00010 0.00000 0.00010 1.96933 a32 1.89448 0.00005 0.00009 0.00000 0.00009 1.89457 a33 1.96152 -0.00002 0.00023 0.00000 0.00023 1.96175 a34 1.99380 -0.00003 -0.00046 0.00000 -0.00046 1.99334 a35 1.91656 -0.00001 0.00012 0.00000 0.00012 1.91668 a36 1.97896 0.00003 -0.00002 0.00000 -0.00002 1.97894 a37 1.94119 -0.00001 -0.00011 0.00000 -0.00011 1.94108 a38 1.90272 0.00000 -0.00011 0.00000 -0.00011 1.90262 a39 1.89915 0.00000 0.00002 0.00000 0.00002 1.89918 a40 1.90288 0.00000 0.00010 0.00000 0.00010 1.90298 d1 -0.00599 -0.00010 0.00000 0.00000 0.00000 -0.00600 d2 0.01029 -0.00003 -0.00007 0.00000 -0.00007 0.01022 d3 -0.02133 -0.00016 0.00009 0.00000 0.00009 -0.02124 d4 3.06497 -0.00013 -0.00050 0.00000 -0.00050 3.06448 d6 5.41589 -0.00022 -0.00133 0.00000 -0.00133 5.41455 d7 3.40900 -0.00011 -0.00028 0.00000 -0.00028 3.40872 d8 1.26934 0.00009 -0.00034 0.00000 -0.00034 1.26900 d10 3.49770 -0.00011 -0.00174 0.00000 -0.00174 3.49596 d11 1.41749 -0.00001 -0.00208 0.00000 -0.00208 1.41540 d12 5.59173 -0.00003 -0.00172 0.00000 -0.00172 5.59001 d13 3.14123 -0.00001 -0.00228 0.00000 -0.00228 3.13895 d14 3.14408 0.00005 0.00017 0.00000 0.00017 3.14425 d15 3.12973 0.00002 0.00016 0.00000 0.00016 3.12990 d16 3.16167 0.00000 0.00009 0.00000 0.00009 3.16176 d17 3.16999 0.00002 0.00064 0.00000 0.00064 3.17062 d18 4.23316 0.00001 -0.00047 0.00000 -0.00047 4.23269 d19 3.47939 -0.00004 -0.01595 0.00000 -0.01595 3.46344 d20 1.39463 0.00005 -0.01684 0.00000 -0.01684 1.37780 d21 5.52588 0.00002 -0.01657 0.00000 -0.01657 5.50931 d22 2.76254 0.00002 -0.00006 0.00000 -0.00006 2.76248 d23 0.70352 -0.00002 -0.00003 0.00000 -0.00003 0.70349 d24 4.84291 0.00004 0.00007 0.00000 0.00007 4.84299 d25 3.10201 -0.00001 0.00045 0.00000 0.00045 3.10246 d26 1.02613 0.00000 0.00060 0.00000 0.00060 1.02672 d27 5.19276 0.00002 0.00071 0.00000 0.00071 5.19347 d28 3.08376 -0.00005 -0.00224 0.00000 -0.00224 3.08151 d29 1.01827 -0.00006 -0.00212 0.00000 -0.00212 1.01615 d30 5.14250 -0.00001 -0.00203 0.00000 -0.00203 5.14047 d31 2.79428 0.00001 -0.00162 0.00000 -0.00162 2.79266 d32 0.73653 0.00001 -0.00177 0.00000 -0.00177 0.73475 d33 4.86128 0.00001 -0.00193 0.00000 -0.00193 4.85935 d34 3.21482 -0.00001 -0.00566 0.00000 -0.00566 3.20916 d35 1.12289 -0.00002 -0.00572 0.00000 -0.00572 1.11717 d36 5.28236 -0.00001 -0.00560 0.00000 -0.00560 5.27677 d37 2.12891 0.00001 0.02480 0.00000 0.02480 2.15371 d38 6.32604 0.00000 0.02538 0.00000 0.02538 6.35142 d39 4.23814 0.00000 0.02469 0.00000 0.02469 4.26282 d5 6.20192 -0.00001 -0.00099 0.00000 -0.00099 6.20093 d9 2.35619 -0.02375 0.00000 0.00000 0.00000 2.35619 Item Value Threshold Converged? Maximum Force 0.001153 0.002500 YES RMS Force 0.000157 0.001667 YES Maximum Displacement 0.025380 0.010000 NO RMS Displacement 0.004853 0.006667 YES Predicted change in Energy=-7.641711D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.366765( 1) 3 3 N 2 1.340112( 2) 1 121.561( 42) 4 4 C 3 1.347866( 3) 2 119.349( 43) 1 -0.344( 82) 0 5 5 C 4 1.360309( 4) 3 121.359( 44) 2 0.585( 83) 0 6 6 C 1 1.399575( 5) 2 121.103( 45) 3 -1.217( 84) 0 7 7 C 6 1.519748( 6) 1 123.721( 46) 2 175.582( 85) 0 8 8 Si 7 1.932241( 7) 6 118.068( 47) 1 355.287( 86) 0 9 9 C 8 1.894178( 8) 7 110.021( 48) 6 310.231( 87) 0 10 10 C 8 1.883289( 9) 7 108.796( 49) 6 195.305( 88) 0 11 11 C 8 1.883664( 10) 7 110.919( 50) 6 72.708( 89) 0 12 12 Si 7 1.961349( 11) 6 110.195( 51) 1 135.000( 90) 0 13 13 C 12 1.878993( 12) 7 113.033( 52) 6 200.304( 91) 0 14 14 C 12 1.890611( 13) 7 109.697( 53) 6 81.096( 92) 0 15 15 C 12 1.884102( 14) 7 108.397( 54) 6 320.284( 93) 0 16 16 C 3 1.495245( 15) 2 121.136( 55) 1 179.849( 94) 0 17 17 H 1 1.063972( 16) 2 117.868( 56) 3 180.152( 95) 0 18 18 H 2 1.068763( 17) 1 121.486( 57) 6 179.330( 96) 0 19 19 H 4 1.069463( 18) 3 116.640( 58) 2 181.156( 97) 0 20 20 H 5 1.066262( 19) 4 118.253( 59) 3 181.663( 98) 0 21 21 H 7 1.099210( 20) 6 103.945( 60) 1 242.515( 99) 0 22 22 H 9 1.088396( 21) 8 108.381( 61) 7 198.440(100) 0 23 23 H 9 1.085146( 22) 8 115.577( 62) 7 78.942(101) 0 24 24 H 9 1.088746( 23) 8 111.335( 63) 7 315.660(102) 0 25 25 H 10 1.088149( 24) 8 108.683( 64) 7 158.279(103) 0 26 26 H 10 1.088596( 25) 8 112.271( 65) 7 40.307(104) 0 27 27 H 10 1.082971( 26) 8 113.656( 66) 7 277.483(105) 0 28 28 H 11 1.088244( 27) 8 110.083( 67) 7 177.758(106) 0 29 29 H 11 1.087599( 28) 8 111.765( 68) 7 58.827(107) 0 30 30 H 11 1.087989( 29) 8 113.253( 69) 7 297.564(108) 0 31 31 H 13 1.089177( 30) 12 107.673( 70) 7 176.558(109) 0 32 32 H 13 1.085326( 31) 12 113.623( 71) 7 58.221(110) 0 33 33 H 13 1.085464( 32) 12 112.834( 72) 7 294.527(111) 0 34 34 H 14 1.088403( 33) 12 108.551( 73) 7 160.007(112) 0 35 35 H 14 1.088272( 34) 12 112.400( 74) 7 42.098(113) 0 36 36 H 14 1.086647( 35) 12 114.210( 75) 7 278.420(114) 0 37 37 H 15 1.088074( 36) 12 109.818( 76) 7 183.871(115) 0 38 38 H 15 1.086568( 37) 12 113.385( 77) 7 64.009(116) 0 39 39 H 15 1.088298( 38) 12 111.216( 78) 7 302.336(117) 0 40 40 H 16 1.079173( 39) 3 109.012( 79) 2 123.398(118) 0 41 41 H 16 1.077673( 40) 3 108.815( 80) 2 363.909(119) 0 42 42 H 16 1.079315( 41) 3 109.033( 81) 2 244.242(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.366765 3 7 0 1.141886 0.000000 2.068189 4 6 0 2.319717 -0.007046 1.412898 5 6 0 2.373639 -0.002293 0.053667 6 6 0 1.198096 0.025451 -0.723000 7 6 0 1.271500 -0.070395 -2.237946 8 14 0 -0.370120 -0.375926 -3.210205 9 6 0 -1.310913 -1.834735 -2.452117 10 6 0 0.054671 -0.914436 -4.964154 11 6 0 -1.446773 1.169710 -3.214681 12 14 0 2.522532 1.266513 -2.941142 13 6 0 2.245580 1.647487 -4.760145 14 6 0 4.294950 0.629521 -2.776263 15 6 0 2.299090 2.861885 -1.964053 16 6 0 1.130807 0.003380 3.563389 17 1 0 -0.940577 0.002503 -0.497337 18 1 0 -0.911361 -0.008700 1.924976 19 1 0 3.203360 -0.026023 2.015034 20 1 0 3.331495 -0.035536 -0.413581 21 1 0 1.832847 -0.998191 -2.417795 22 1 0 -2.033287 -2.194116 -3.182615 23 1 0 -1.868732 -1.613463 -1.548006 24 1 0 -0.642976 -2.666320 -2.233730 25 1 0 -0.798277 -1.445460 -5.381962 26 1 0 0.898476 -1.601654 -4.991788 27 1 0 0.275021 -0.089725 -5.630581 28 1 0 -2.348447 0.995336 -3.798506 29 1 0 -0.933618 2.017343 -3.663082 30 1 0 -1.764675 1.474618 -2.219850 31 1 0 2.939985 2.437883 -5.041892 32 1 0 1.246359 2.008646 -4.981627 33 1 0 2.450323 0.798167 -5.404326 34 1 0 4.928087 1.185051 -3.465570 35 1 0 4.384544 -0.421418 -3.044284 36 1 0 4.726980 0.764732 -1.788402 37 1 0 2.934282 3.641254 -2.380011 38 1 0 2.557683 2.763858 -0.913268 39 1 0 1.272619 3.218787 -2.022105 40 1 0 1.688643 -0.848405 3.921014 41 1 0 0.110450 -0.063995 3.903552 42 1 0 1.572859 0.922497 3.916567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366765 0.000000 3 N 2.362480 1.340112 0.000000 4 C 2.716141 2.320187 1.347866 0.000000 5 C 2.374247 2.712636 2.361254 1.360309 0.000000 6 C 1.399575 2.408983 2.791871 2.412707 1.409214 7 C 2.574892 3.823036 4.308660 3.798873 2.543784 8 Si 3.253264 4.607273 5.503538 5.361379 4.280266 9 C 3.331310 4.434930 5.460370 5.608946 4.817958 10 C 5.047971 6.396852 7.174405 6.827927 5.602513 11 C 3.714236 4.944797 5.998174 6.081586 5.162483 12 Si 4.076462 5.150270 5.348237 4.541008 3.255905 13 C 5.515055 6.730221 7.110450 6.391357 5.090281 14 C 5.152720 6.000630 5.814363 4.675022 3.478379 15 C 4.163376 4.956869 5.078236 4.431138 3.504321 16 C 3.738513 2.470606 1.495245 2.457280 3.723280 17 H 1.063972 2.087958 3.304328 3.778705 3.359711 18 H 2.129832 1.068763 2.058254 3.271406 3.780617 19 H 3.784515 3.268401 2.062323 1.069463 2.129780 20 H 3.357257 3.777533 3.309809 2.088189 1.066262 21 H 3.193970 4.321875 4.647350 3.986681 2.718895 22 H 4.367773 5.444746 6.516657 6.697064 5.890553 23 H 2.914060 3.819857 4.974329 5.375001 4.812374 24 H 3.537263 4.526173 5.366703 5.398814 4.629167 25 H 5.629575 6.947799 7.833156 7.613215 6.456767 26 H 5.318882 6.618440 7.243468 6.751497 5.494604 27 H 5.638007 7.003323 7.747939 7.334726 6.059910 28 H 4.575428 5.760722 6.898639 7.067903 6.175159 29 H 4.284796 5.499152 6.420658 6.359867 5.369459 30 H 3.196296 4.260561 5.386081 5.663430 4.947301 31 H 6.325146 7.460407 7.728499 6.930132 5.678022 32 H 5.514043 6.774226 7.331130 6.790071 5.537943 33 H 5.987311 7.244917 7.628077 6.865855 5.516910 34 H 6.140079 7.002989 6.808976 5.658988 4.507773 35 H 5.354389 6.233712 6.068756 4.929674 3.717083 36 H 5.111510 5.734478 5.320809 4.079078 3.085410 37 H 5.247208 5.992250 6.021453 5.298484 4.417300 38 H 3.874882 4.402181 4.304936 3.625683 2.936056 39 H 4.008623 4.844026 5.206552 4.827179 3.987032 40 H 4.352661 3.177341 2.109904 2.719703 4.017649 41 H 3.905638 2.539997 2.106303 3.329784 4.466257 42 H 4.320230 3.134706 2.110270 2.773122 4.051973 6 7 8 9 10 6 C 0.000000 7 C 1.519748 0.000000 8 Si 2.967590 1.932241 0.000000 9 C 3.570050 3.134904 1.894178 0.000000 10 C 4.492015 3.102466 1.883289 3.003681 0.000000 11 C 3.809611 3.143387 1.883664 3.102684 3.107837 12 Si 2.866099 1.961349 3.337279 4.955016 3.865159 13 C 4.475128 3.203348 3.652177 5.486484 3.377151 14 C 3.764478 3.149748 4.791879 6.132155 5.015041 15 C 3.285994 3.119170 4.377327 5.943783 5.319645 16 C 4.286974 5.803509 6.948254 6.747368 8.644041 17 H 2.150668 2.815727 2.797907 2.708091 4.667307 18 H 3.385668 4.700915 5.176667 4.759516 7.015247 19 H 3.394196 4.671390 6.339978 6.603449 7.707957 20 H 2.156584 2.751927 4.651766 5.380028 5.676069 21 H 2.079202 1.099210 2.422435 3.253338 3.106907 22 H 4.627960 4.040323 2.464286 1.088396 3.028371 23 H 3.573808 3.566250 2.557390 1.085146 3.982234 24 H 3.594089 3.225533 2.504768 1.088746 3.318287 25 H 5.277784 4.007445 2.458404 2.999720 1.088149 26 H 4.578187 3.172940 2.507147 3.374264 1.088596 27 H 4.994965 3.536003 2.521178 3.957635 1.082971 28 H 4.793472 4.083521 2.477949 3.301293 3.283434 29 H 4.141970 3.354431 2.500072 4.055525 3.356312 30 H 3.621968 3.406721 2.519940 3.348382 4.068022 31 H 5.244697 4.115510 4.714806 6.559904 4.423701 32 H 4.698009 3.442503 3.381881 5.263994 3.156712 33 H 4.907135 3.488551 3.761324 5.458443 2.977568 34 H 4.772756 4.056333 5.529273 7.005092 5.513963 35 H 3.967556 3.234879 4.757776 5.897996 4.762014 36 H 3.759607 3.583277 5.413230 6.607110 5.893682 37 H 4.339822 4.069565 5.267450 6.929165 5.976978 38 H 3.063259 3.382606 4.868900 6.203317 6.017026 39 H 3.448278 3.296256 4.127000 5.691891 5.217526 40 H 4.750908 6.221904 7.437474 7.112453 9.034403 41 H 4.753521 6.250285 7.136791 6.749098 8.908567 42 H 4.740330 6.241368 7.500130 7.515225 9.194913 11 12 13 14 15 11 C 0.000000 12 Si 3.979896 0.000000 13 C 4.031153 1.878993 0.000000 14 C 5.783718 1.890611 3.028525 0.000000 15 C 4.296395 1.884102 3.048895 3.102674 0.000000 16 C 7.344826 6.770622 8.557279 7.113018 6.331552 17 H 3.000428 4.423012 5.570378 5.744336 4.563197 18 H 5.300131 6.090722 7.576284 7.043766 5.802741 19 H 7.099537 5.166997 7.044220 4.957603 4.999085 20 H 5.668388 2.956065 4.785854 2.636818 3.444542 21 H 4.011325 2.424550 3.557607 2.973196 3.914518 22 H 3.414727 5.726234 5.962820 6.941515 6.768865 23 H 3.271378 5.433074 6.154608 6.673123 6.129647 24 H 4.040233 5.097847 5.773687 5.961545 6.268136 25 H 3.457856 4.933576 4.383838 6.085735 6.311022 26 H 4.042124 3.881892 3.524949 4.628469 5.572439 27 H 3.222937 3.758160 2.767429 4.982396 5.123698 28 H 1.088244 4.953286 4.738685 6.731532 5.333744 29 H 1.087599 3.609697 3.383436 5.481826 3.748380 30 H 1.087989 4.352437 4.750276 6.143519 4.301642 31 H 4.918395 2.441214 1.089177 3.199872 3.172321 32 H 3.328493 2.518522 1.085326 4.007433 3.307871 33 H 4.485526 2.508353 1.085464 3.215246 4.014633 34 H 6.379814 2.463404 3.014236 1.088403 3.460918 35 H 6.046899 2.515321 3.435072 1.088272 4.036842 36 H 6.349292 2.537753 3.970877 1.086647 3.213029 37 H 5.098906 2.474631 3.180324 3.328508 1.088074 38 H 4.886049 2.521022 4.017731 3.323288 1.086568 39 H 3.607775 2.493648 3.303407 4.050621 1.088298 40 H 8.051196 7.228931 9.049983 7.336935 6.983761 41 H 7.390278 7.378227 9.085571 7.912707 6.912286 42 H 7.748161 6.931696 8.732898 7.231154 6.234608 16 17 18 19 20 16 C 0.000000 17 H 4.558522 0.000000 18 H 2.618204 2.422515 0.000000 19 H 2.587227 4.846136 4.115743 0.000000 20 H 4.545419 4.273063 4.844729 2.432012 0.000000 21 H 6.104962 3.518726 5.231580 4.740611 2.681329 22 H 7.768465 3.637289 5.667649 7.690167 6.411545 23 H 6.143108 2.139328 3.943783 6.398542 5.551499 24 H 6.624212 3.197850 4.942652 6.310108 5.101998 25 H 9.264977 5.096705 7.447711 8.528977 6.612693 26 H 8.707535 5.114248 7.324933 7.542590 5.415929 27 H 9.234182 5.276019 7.648562 8.187469 6.046657 28 H 8.202845 3.723645 5.985945 8.103269 6.691947 29 H 7.780731 3.752542 5.944050 7.316483 5.741494 30 H 6.632813 2.411081 4.484189 6.698323 5.613744 31 H 9.124188 6.453126 8.328018 7.479332 5.262352 32 H 8.777912 5.377374 7.511764 7.544733 5.421579 33 H 9.099050 6.017460 8.103741 7.502883 5.136055 34 H 8.076011 6.682070 8.036304 5.871832 3.654254 35 H 7.377574 5.918071 7.273960 5.210397 2.859793 36 H 6.492594 5.862513 6.795459 4.172869 2.116114 37 H 7.197961 5.639105 6.829644 5.730422 4.188485 38 H 5.449465 4.476149 5.270386 4.095764 2.947046 39 H 6.446448 4.191377 5.546701 5.527662 4.173361 40 H 1.079173 5.211398 3.383681 2.569716 4.706212 41 H 1.077673 4.525141 2.227536 3.624091 5.386426 42 H 1.079315 5.162006 3.317366 2.678442 4.770829 21 22 23 24 25 21 H 0.000000 22 H 4.118516 0.000000 23 H 3.851854 1.742465 0.000000 24 H 2.991025 1.748235 1.755336 0.000000 25 H 3.988627 2.631133 3.984133 3.380234 0.000000 26 H 2.804043 3.495619 4.417830 3.334138 1.748028 27 H 3.684308 3.968537 4.856426 4.361210 1.746939 28 H 4.833604 3.263625 3.478607 4.331844 3.296641 29 H 4.277559 4.379099 4.304734 4.905529 3.868316 30 H 4.369912 3.802458 3.162033 4.290195 4.411319 31 H 4.462987 7.045976 7.193359 6.839319 5.400982 32 H 3.994780 5.626342 5.883300 5.742458 4.033813 33 H 3.539428 5.830310 6.272273 5.623509 3.948134 34 H 3.929999 7.743356 7.596413 6.883838 6.586607 35 H 2.690040 6.659591 6.539364 5.565298 5.777113 36 H 3.446744 7.509982 7.015485 6.388025 6.951769 37 H 4.768547 7.705353 7.167512 7.252838 6.987014 38 H 4.116066 7.128005 6.257554 6.440083 6.996431 39 H 4.272391 6.447892 5.783035 6.192638 6.110028 40 H 6.342218 8.131743 6.568897 6.828040 9.648140 41 H 6.618066 7.703687 6.003124 6.708649 9.431595 42 H 6.624257 8.550787 6.938098 7.457592 9.883934 26 27 28 29 30 26 H 0.000000 27 H 1.755756 0.000000 28 H 4.325597 3.378822 0.000000 29 H 4.268392 3.125955 1.750594 0.000000 30 H 4.923359 4.270903 1.750045 1.751606 0.000000 31 H 4.526382 3.719865 5.620896 4.133131 5.570065 32 H 3.627036 2.401624 3.917805 2.547731 4.120548 33 H 2.887483 2.360399 5.064161 3.996170 5.325850 34 H 5.131552 5.288038 7.286617 5.923792 6.813863 35 H 4.163941 4.866943 6.921648 5.883308 6.487491 36 H 5.524393 5.942422 7.359033 6.093097 6.544591 37 H 6.201127 5.617658 6.076202 4.386800 5.176887 38 H 6.200403 5.967120 5.960065 4.506434 4.695963 39 H 5.674121 4.996253 4.605589 3.000625 3.508044 40 H 8.979409 9.685395 8.904407 8.520990 7.418359 41 H 9.061592 9.535587 8.154143 7.916817 6.586309 42 H 9.283584 9.687983 8.654727 8.058051 7.007109 31 32 33 34 35 31 H 0.000000 32 H 1.748213 0.000000 33 H 1.749227 1.758824 0.000000 34 H 2.829652 4.065939 3.169822 0.000000 35 H 3.775288 4.416641 3.286092 1.747474 0.000000 36 H 4.071608 4.884540 4.273078 1.740691 1.761095 37 H 2.921258 3.504697 4.178976 3.344642 4.364610 38 H 4.159081 4.340675 4.903577 3.824356 4.245543 39 H 3.536811 3.197483 4.322707 4.425169 4.896940 40 H 9.628045 9.360308 9.500175 8.318087 7.481014 41 H 9.710131 9.194157 9.636126 8.892340 8.165051 42 H 9.188005 8.970183 9.362929 8.113103 7.626607 36 37 38 39 40 36 H 0.000000 37 H 3.440660 0.000000 38 H 3.077046 1.750139 0.000000 39 H 4.243774 1.751485 1.757234 0.000000 40 H 6.665668 7.836553 6.097045 7.213584 0.000000 41 H 7.375465 7.822151 6.098151 6.873187 1.762469 42 H 6.520739 6.992282 5.261919 6.374239 1.774689 41 42 41 H 0.000000 42 H 1.764080 0.000000 Interatomic angles: C1-C2-N3=121.5611 C2-N3-C4=119.3489 N3-C4-C5=121.3594 C2-C1-C6=121.1035 C1-C6-C7=123.7213 C6-C7-Si8=118.0683 C7-Si8-C9=110.0214 C7-Si8-C10=108.7961 C9-Si8-C10=105.3399 C7-Si8-C11=110.9194 C9-Si8-C11=110.4269 C10-Si8-C11=111.1824 C6-C7-Si12=110.1949 Si8-C7-Si12=117.9879 C7-Si12-C13=113.0335 C7-Si12-C14=109.6969 C13-Si12-C14=106.9129 C7-Si12-C15=108.3968 C13-Si12-C15=108.2327 C14-Si12-C15=110.5635 C2-N3-C16=121.1364 C4-N3-C16=119.5143 C2-C1-H17=117.8679 C6-C1-H17=121.0142 C1-C2-H18=121.4864 N3-C2-H18=116.9504 N3-C4-H19=116.64 C5-C4-H19=121.998 C4-C5-H20=118.2529 C6-C7-H21=103.9454 Si8-C7-H21=102.5963 Si12-C7-H21=101.0074 Si8-C9-H22=108.3808 Si8-C9-H23=115.5772 H22-C9-H23=106.5798 Si8-C9-H24=111.3347 H22-C9-H24=106.8342 H23-C9-H24=107.6974 Si8-C10-H25=108.6828 Si8-C10-H26=112.2711 H25-C10-H26=106.8441 Si8-C10-H27=113.6563 H25-C10-H27=107.148 H26-C10-H27=107.903 Si8-C11-H28=110.0827 Si8-C11-H29=111.765 H28-C11-H29=107.1354 Si8-C11-H30=113.2531 H28-C11-H30=107.0589 H29-C11-H30=107.2434 Si12-C13-H31=107.673 Si12-C13-H32=113.6234 H31-C13-H32=107.0197 Si12-C13-H33=112.8343 H31-C13-H33=107.0998 H32-C13-H33=108.2355 Si12-C14-H34=108.5508 Si12-C14-H35=112.3999 H34-C14-H35=106.8001 Si12-C14-H36=114.2101 H34-C14-H36=106.3174 H35-C14-H36=108.1389 Si12-C15-H37=109.8178 Si12-C15-H38=113.3847 H37-C15-H38=107.1807 Si12-C15-H39=111.2158 H37-C15-H39=107.1766 H38-C15-H39=107.7968 N3-C16-H40=109.0119 N3-C16-H41=108.8148 H40-C16-H41=109.6012 N3-C16-H42=109.0325 H40-C16-H42=110.6094 H41-C16-H42=109.739 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.557930 -1.138072 0.341782 2 6 0 2.919702 -1.149795 0.457912 3 7 0 3.670531 -0.133573 0.011316 4 6 0 3.071746 0.923325 -0.572779 5 6 0 1.719591 0.985372 -0.707931 6 6 0 0.890257 -0.047974 -0.228051 7 6 0 -0.608887 -0.011971 -0.474837 8 14 0 -1.630227 -1.609369 -0.102359 9 6 0 -0.812308 -3.108050 -0.922648 10 6 0 -3.319523 -1.453975 -0.920229 11 6 0 -1.795376 -1.884520 1.753768 12 14 0 -1.349188 1.709659 0.103810 13 6 0 -3.201680 1.647069 0.411985 14 6 0 -1.058217 3.011138 -1.236301 15 6 0 -0.501122 2.212058 1.709493 16 6 0 5.159520 -0.154809 0.146286 17 1 0 1.019423 -1.974714 0.718713 18 1 0 3.435026 -1.974326 0.901582 19 1 0 3.713269 1.700759 -0.930267 20 1 0 1.300044 1.832059 -1.201910 21 1 0 -0.695488 0.078725 -1.566871 22 1 0 -1.547042 -3.908588 -0.985180 23 1 0 0.047125 -3.516589 -0.401100 24 1 0 -0.504228 -2.882482 -1.942243 25 1 0 -3.736248 -2.450561 -1.051473 26 1 0 -3.258994 -1.004534 -1.909865 27 1 0 -4.033081 -0.883552 -0.338613 28 1 0 -2.405502 -2.764400 1.948270 29 1 0 -2.280036 -1.043631 2.244564 30 1 0 -0.840680 -2.041795 2.251302 31 1 0 -3.507911 2.623287 0.785519 32 1 0 -3.493925 0.915359 1.158394 33 1 0 -3.772816 1.457474 -0.491392 34 1 0 -1.756336 3.831360 -1.079817 35 1 0 -1.245239 2.625404 -2.236585 36 1 0 -0.064074 3.449670 -1.223229 37 1 0 -0.942971 3.131505 2.088033 38 1 0 0.564677 2.390868 1.596669 39 1 0 -0.631467 1.452656 2.478070 40 1 0 5.602778 -0.038000 -0.830696 41 1 0 5.456872 -1.101189 0.567389 42 1 0 5.465109 0.647402 0.800497 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5541855 0.3057749 0.2303823 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1420.0780362631 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.66330267 A.U. after 9 cycles Convg = 0.9155D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000660725 0.010729282 -0.000707904 2 6 0.000007070 0.000007613 0.000007857 3 7 -0.000014770 0.000003740 -0.000001508 4 6 0.000006582 -0.000010055 -0.000012098 5 6 -0.000000194 -0.000035379 0.000022244 6 6 -0.001294206 -0.014211263 0.000834381 7 6 0.007024450 -0.000942363 0.000436226 8 14 0.000017398 -0.000011871 -0.000010924 9 6 -0.000002010 -0.000026103 -0.000022025 10 6 0.000002034 0.000001276 0.000012132 11 6 0.000011677 0.000010288 -0.000002143 12 14 -0.005080756 0.004479810 -0.000547534 13 6 -0.000011408 -0.000010314 0.000000980 14 6 -0.000002288 0.000008874 -0.000024565 15 6 0.000008950 0.000005023 0.000008594 16 6 0.000003289 0.000000374 -0.000000761 17 1 0.000019522 0.000009066 0.000017085 18 1 0.000001134 -0.000005637 0.000000530 19 1 0.000000149 0.000003004 0.000000246 20 1 0.000003538 0.000010670 0.000003059 21 1 0.000002726 -0.000000474 -0.000007953 22 1 -0.000004084 -0.000006483 0.000010548 23 1 -0.000011047 0.000000936 -0.000020015 24 1 -0.000006804 -0.000002665 0.000003188 25 1 -0.000002853 -0.000000592 -0.000003254 26 1 0.000002586 0.000003887 0.000002285 27 1 0.000003393 0.000008579 -0.000002880 28 1 0.000002308 -0.000000149 -0.000003880 29 1 -0.000000760 -0.000000222 0.000003624 30 1 0.000002959 -0.000000512 0.000004997 31 1 -0.000010245 0.000004876 0.000000026 32 1 -0.000010475 -0.000011294 -0.000002084 33 1 0.000008573 -0.000001988 -0.000003853 34 1 0.000006172 -0.000006122 0.000004394 35 1 -0.000003030 -0.000001423 0.000004557 36 1 -0.000003137 -0.000010636 0.000010352 37 1 -0.000002497 -0.000001304 -0.000004836 38 1 -0.000005519 0.000011341 -0.000009017 39 1 -0.000008344 -0.000001114 -0.000000348 40 1 -0.000000711 -0.000001127 0.000001152 41 1 0.000000799 0.000000542 -0.000000593 42 1 0.000000554 -0.000000088 -0.000000284 ------------------------------------------------------------------- Cartesian Forces: Max 0.014211263 RMS 0.001819207 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000020( 1) 3 N 2 0.000005( 2) 1 0.000079( 42) 4 C 3 0.000002( 3) 2 0.000063( 43) 1 -0.000108( 82) 0 5 C 4 -0.000025( 4) 3 0.000020( 44) 2 -0.000055( 83) 0 6 C 1 0.000001( 5) 2 0.000046( 45) 3 -0.000130( 84) 0 7 C 6 0.000035( 6) 1 0.000078( 46) 2 -0.000080( 85) 0 8 Si 7 0.000005( 7) 6 0.000276( 47) 1 -0.000006( 86) 0 9 C 8 0.000027( 8) 7 0.000122( 48) 6 -0.000060( 87) 0 10 C 8 -0.000010( 9) 7 -0.000039( 49) 6 -0.000041( 88) 0 11 C 8 -0.000002( 10) 7 -0.000064( 50) 6 0.000017( 89) 0 12 Si 7 -0.000016( 11) 6 0.000271( 51) 1 -0.023766( 90) 0 13 C 12 0.000004( 12) 7 -0.000120( 52) 6 -0.000024( 91) 0 14 C 12 0.000001( 13) 7 -0.000059( 53) 6 0.000027( 92) 0 15 C 12 0.000010( 14) 7 0.000025( 54) 6 -0.000067( 93) 0 16 C 3 -0.000001( 15) 2 0.000009( 55) 1 -0.000003( 94) 0 17 H 1 -0.000025( 16) 2 -0.000012( 56) 3 0.000016( 95) 0 18 H 2 -0.000001( 17) 1 0.000002( 57) 6 0.000010( 96) 0 19 H 4 0.000000( 18) 3 0.000000( 58) 2 -0.000005( 97) 0 20 H 5 0.000002( 19) 4 -0.000008( 59) 3 -0.000019( 98) 0 21 H 7 0.000003( 20) 6 0.000016( 60) 1 -0.000004( 99) 0 22 H 9 -0.000002( 21) 8 0.000026( 61) 7 -0.000005( 100) 0 23 H 9 -0.000011( 22) 8 0.000003( 62) 7 0.000037( 101) 0 24 H 9 -0.000001( 23) 8 0.000016( 63) 7 0.000002( 102) 0 25 H 10 0.000004( 24) 8 0.000003( 64) 7 0.000003( 103) 0 26 H 10 -0.000001( 25) 8 -0.000005( 65) 7 -0.000008( 104) 0 27 H 10 0.000009( 26) 8 -0.000006( 66) 7 0.000004( 105) 0 28 H 11 0.000000( 27) 8 -0.000003( 67) 7 -0.000008( 106) 0 29 H 11 -0.000002( 28) 8 0.000002( 68) 7 -0.000006( 107) 0 30 H 11 0.000004( 29) 8 -0.000008( 69) 7 0.000005( 108) 0 31 H 13 -0.000003( 30) 12 0.000007( 70) 7 -0.000020( 109) 0 32 H 13 0.000006( 31) 12 -0.000003( 71) 7 -0.000027( 110) 0 33 H 13 0.000005( 32) 12 0.000000( 72) 7 -0.000015( 111) 0 34 H 14 -0.000002( 33) 12 0.000019( 73) 7 0.000000( 112) 0 35 H 14 0.000000( 34) 12 -0.000004( 74) 7 -0.000010( 113) 0 36 H 14 0.000007( 35) 12 -0.000003( 75) 7 0.000025( 114) 0 37 H 15 -0.000001( 36) 12 -0.000007( 76) 7 0.000009( 115) 0 38 H 15 -0.000011( 37) 12 0.000022( 77) 7 -0.000001( 116) 0 39 H 15 0.000008( 38) 12 -0.000006( 78) 7 0.000004( 117) 0 40 H 16 0.000001( 39) 3 0.000002( 79) 2 -0.000002( 118) 0 41 H 16 -0.000001( 40) 3 -0.000001( 80) 2 -0.000001( 119) 0 42 H 16 0.000000( 41) 3 -0.000001( 81) 2 -0.000001( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.023765718 RMS 0.002170020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 18 out of a maximum of 130 on scan point 5 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 2 3 4 6 5 7 8 10 9 11 13 12 15 17 14 18 Eigenvalues --- 0.00048 0.00085 0.00241 0.00255 0.00364 Eigenvalues --- 0.00477 0.00629 0.01219 0.03152 0.03607 Eigenvalues --- 0.04123 0.06279 0.07618 0.07701 0.07772 Eigenvalues --- 0.07825 0.07874 0.08004 0.08100 0.08131 Eigenvalues --- 0.08195 0.08415 0.08587 0.08779 0.09186 Eigenvalues --- 0.09804 0.10392 0.12108 0.12322 0.15654 Eigenvalues --- 0.16789 0.17338 0.17778 0.18323 0.18465 Eigenvalues --- 0.18634 0.19085 0.19534 0.19827 0.20028 Eigenvalues --- 0.20348 0.20522 0.20902 0.21763 0.22216 Eigenvalues --- 0.23035 0.24096 0.24290 0.26038 0.28242 Eigenvalues --- 0.29722 0.30003 0.30184 0.30307 0.31069 Eigenvalues --- 0.31118 0.31384 0.31685 0.31909 0.32327 Eigenvalues --- 0.32469 0.32617 0.32841 0.33409 0.33626 Eigenvalues --- 0.33732 0.34002 0.34120 0.34377 0.34955 Eigenvalues --- 0.35110 0.35154 0.35628 0.36398 0.37333 Eigenvalues --- 0.37641 0.38277 0.38312 0.38348 0.38397 Eigenvalues --- 0.38413 0.38474 0.38510 0.38519 0.38560 Eigenvalues --- 0.38608 0.38750 0.38850 0.39034 0.39176 Eigenvalues --- 0.39292 0.39434 0.39501 0.39753 0.40303 Eigenvalues --- 0.40702 0.40927 0.41157 0.41247 0.41318 Eigenvalues --- 0.41621 0.43691 0.44552 0.44629 0.47246 Eigenvalues --- 0.47915 0.48400 0.49188 0.51827 0.56207 Eigenvalues --- 0.57977 0.59613 0.61749 0.72566 0.75846 Eigenvalues --- 0.81503 2.06236 3.45490 24.158911000.00000 RFO step: Lambda=-1.25364120D-06. Quartic linear search produced a step of -0.01220. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.58281 0.00002 0.00000 0.00000 0.00000 2.58281 r2 2.53244 0.00001 0.00000 0.00000 0.00000 2.53244 r3 2.54710 0.00000 0.00000 0.00004 0.00004 2.54714 r4 2.57061 -0.00003 0.00000 -0.00006 -0.00006 2.57055 r5 2.64481 0.00000 0.00000 0.00000 0.00000 2.64481 r6 2.87191 0.00004 0.00000 -0.00026 -0.00026 2.87165 r7 3.65141 0.00001 0.00000 0.00009 0.00009 3.65150 r8 3.57948 0.00003 0.00000 0.00027 0.00027 3.57975 r9 3.55890 -0.00001 0.00000 -0.00001 -0.00001 3.55889 r10 3.55961 0.00000 0.00000 -0.00003 -0.00003 3.55958 r11 3.70641 -0.00002 0.00000 -0.00013 -0.00013 3.70628 r12 3.55078 0.00000 0.00000 0.00009 0.00009 3.55088 r13 3.57274 0.00000 0.00000 -0.00017 -0.00017 3.57256 r14 3.56044 0.00001 0.00000 0.00001 0.00001 3.56045 r15 2.82560 0.00000 0.00000 -0.00001 -0.00001 2.82559 r16 2.01062 -0.00003 0.00000 -0.00004 -0.00004 2.01058 r17 2.01967 0.00000 0.00000 0.00000 0.00000 2.01967 r18 2.02099 0.00000 0.00000 0.00000 0.00000 2.02099 r19 2.01494 0.00000 0.00000 0.00004 0.00004 2.01499 r20 2.07721 0.00000 0.00000 0.00008 0.00008 2.07729 r21 2.05677 0.00000 0.00000 -0.00004 -0.00004 2.05673 r22 2.05063 -0.00001 0.00000 0.00006 0.00006 2.05069 r23 2.05743 0.00000 0.00000 -0.00005 -0.00005 2.05738 r24 2.05630 0.00000 0.00000 -0.00001 -0.00001 2.05629 r25 2.05715 0.00000 0.00000 0.00002 0.00002 2.05716 r26 2.04652 0.00001 0.00000 0.00000 0.00000 2.04652 r27 2.05648 0.00000 0.00000 -0.00001 -0.00001 2.05648 r28 2.05526 0.00000 0.00000 -0.00006 -0.00006 2.05520 r29 2.05600 0.00000 0.00000 0.00007 0.00007 2.05607 r30 2.05825 0.00000 0.00000 -0.00001 -0.00001 2.05823 r31 2.05097 0.00001 0.00000 -0.00005 -0.00005 2.05092 r32 2.05123 0.00001 0.00000 0.00006 0.00006 2.05129 r33 2.05678 0.00000 0.00000 -0.00003 -0.00003 2.05676 r34 2.05654 0.00000 0.00000 0.00003 0.00003 2.05657 r35 2.05347 0.00001 0.00000 0.00002 0.00002 2.05348 r36 2.05616 0.00000 0.00000 -0.00001 -0.00001 2.05615 r37 2.05332 -0.00001 0.00000 -0.00002 -0.00002 2.05330 r38 2.05659 0.00001 0.00000 0.00004 0.00004 2.05662 r39 2.03934 0.00000 0.00000 -0.00002 -0.00002 2.03932 r40 2.03651 0.00000 0.00000 0.00000 0.00000 2.03651 r41 2.03961 0.00000 0.00000 0.00002 0.00002 2.03963 a1 2.12164 0.00008 0.00000 0.00001 0.00001 2.12165 a2 2.08303 0.00006 0.00000 0.00002 0.00002 2.08305 a3 2.11812 0.00002 0.00000 0.00000 0.00000 2.11812 a4 2.11365 0.00005 0.00000 -0.00004 -0.00004 2.11362 a5 2.15934 0.00008 0.00000 0.00007 0.00007 2.15941 a6 2.06068 0.00028 0.00000 0.00063 0.00063 2.06131 a7 1.92023 0.00012 0.00000 0.00083 0.00083 1.92107 a8 1.89885 -0.00004 0.00000 -0.00067 -0.00067 1.89818 a9 1.93591 -0.00006 0.00000 -0.00046 -0.00046 1.93545 a10 1.92326 0.00027 0.00000 0.00082 0.00082 1.92408 a11 1.97281 -0.00012 0.00000 -0.00055 -0.00055 1.97226 a12 1.91457 -0.00006 0.00000 -0.00023 -0.00022 1.91435 a13 1.89188 0.00003 0.00000 0.00000 0.00000 1.89188 a14 2.11423 0.00001 0.00000 -0.00002 -0.00002 2.11421 a15 2.05718 -0.00001 0.00000 0.00007 0.00007 2.05725 a16 2.12034 0.00000 0.00000 0.00002 0.00002 2.12036 a17 2.03575 0.00000 0.00000 -0.00001 -0.00001 2.03574 a18 2.06390 -0.00001 0.00000 0.00003 0.00003 2.06393 a19 1.81419 0.00002 0.00000 -0.00012 -0.00012 1.81407 a20 1.89160 0.00003 0.00000 0.00009 0.00009 1.89169 a21 2.01720 0.00000 0.00000 -0.00103 -0.00103 2.01617 a22 1.94316 0.00002 0.00000 0.00108 0.00108 1.94423 a23 1.89687 0.00000 0.00000 0.00021 0.00021 1.89709 a24 1.95950 -0.00001 0.00000 -0.00017 -0.00017 1.95933 a25 1.98368 -0.00001 0.00000 0.00001 0.00001 1.98368 a26 1.92131 0.00000 0.00000 0.00024 0.00024 1.92155 a27 1.95067 0.00000 0.00000 0.00030 0.00030 1.95097 a28 1.97664 -0.00001 0.00000 -0.00064 -0.00064 1.97600 a29 1.87925 0.00001 0.00000 0.00017 0.00017 1.87942 a30 1.98310 0.00000 0.00000 0.00021 0.00020 1.98331 a31 1.96933 0.00000 0.00000 -0.00030 -0.00030 1.96903 a32 1.89457 0.00002 0.00000 0.00050 0.00050 1.89507 a33 1.96175 0.00000 0.00000 -0.00056 -0.00056 1.96119 a34 1.99334 0.00000 0.00000 0.00007 0.00007 1.99341 a35 1.91668 -0.00001 0.00000 0.00010 0.00010 1.91678 a36 1.97894 0.00002 0.00000 0.00019 0.00019 1.97912 a37 1.94108 -0.00001 0.00000 -0.00029 -0.00029 1.94079 a38 1.90262 0.00000 0.00000 -0.00001 -0.00001 1.90261 a39 1.89918 0.00000 0.00000 0.00000 0.00000 1.89918 a40 1.90298 0.00000 0.00000 0.00003 0.00003 1.90300 d1 -0.00600 -0.00011 0.00000 0.00004 0.00004 -0.00596 d2 0.01022 -0.00006 0.00000 -0.00003 -0.00003 0.01019 d3 -0.02124 -0.00013 0.00000 -0.00005 -0.00005 -0.02129 d4 3.06448 -0.00008 0.00000 -0.00072 -0.00072 3.06376 d6 5.41455 -0.00006 0.00000 0.00321 0.00321 5.41776 d7 3.40872 -0.00004 0.00000 0.00282 0.00282 3.41154 d8 1.26900 0.00002 0.00000 0.00281 0.00281 1.27181 d10 3.49596 -0.00002 -0.00001 -0.00058 -0.00059 3.49537 d11 1.41540 0.00003 -0.00001 -0.00029 -0.00030 1.41510 d12 5.59001 -0.00007 -0.00001 -0.00079 -0.00079 5.58922 d13 3.13895 0.00000 -0.00001 -0.00069 -0.00070 3.13826 d14 3.14425 0.00002 0.00000 -0.00005 -0.00005 3.14421 d15 3.12990 0.00001 0.00000 0.00020 0.00020 3.13010 d16 3.16176 -0.00001 0.00000 -0.00014 -0.00014 3.16162 d17 3.17062 -0.00002 0.00000 -0.00032 -0.00032 3.17030 d18 4.23269 0.00000 0.00000 -0.00007 -0.00007 4.23262 d19 3.46344 0.00000 -0.00005 0.00936 0.00931 3.47275 d20 1.37780 0.00004 -0.00005 0.01042 0.01037 1.38816 d21 5.50931 0.00000 -0.00005 0.01011 0.01006 5.51937 d22 2.76248 0.00000 0.00000 0.00154 0.00154 2.76402 d23 0.70349 -0.00001 0.00000 0.00142 0.00142 0.70492 d24 4.84299 0.00000 0.00000 0.00169 0.00169 4.84468 d25 3.10246 -0.00001 0.00000 0.00016 0.00016 3.10262 d26 1.02672 -0.00001 0.00000 -0.00027 -0.00027 1.02646 d27 5.19347 0.00000 0.00000 -0.00001 -0.00001 5.19346 d28 3.08151 -0.00002 -0.00001 -0.00457 -0.00458 3.07694 d29 1.01615 -0.00003 -0.00001 -0.00477 -0.00477 1.01138 d30 5.14047 -0.00001 -0.00001 -0.00463 -0.00464 5.13583 d31 2.79266 0.00000 0.00000 0.00354 0.00353 2.79619 d32 0.73475 -0.00001 -0.00001 0.00349 0.00348 0.73824 d33 4.85935 0.00003 -0.00001 0.00411 0.00411 4.86346 d34 3.20916 0.00001 -0.00002 0.00175 0.00173 3.21089 d35 1.11717 0.00000 -0.00002 0.00148 0.00147 1.11864 d36 5.27677 0.00000 -0.00002 0.00163 0.00161 5.27838 d37 2.15371 0.00000 0.00007 0.00733 0.00741 2.16112 d38 6.35142 0.00000 0.00008 0.00751 0.00759 6.35901 d39 4.26282 0.00000 0.00007 0.00732 0.00739 4.27022 d5 6.20093 -0.00001 0.00000 -0.00045 -0.00045 6.20048 d9 2.35619 -0.02377 0.00000 0.00000 0.00000 2.35619 Item Value Threshold Converged? Maximum Force 0.000276 0.002500 YES RMS Force 0.000048 0.001667 YES Maximum Displacement 0.010367 0.010000 NO RMS Displacement 0.002273 0.006667 YES Predicted change in Energy=-6.300662D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.366765( 1) 3 3 N 2 1.340111( 2) 1 121.562( 42) 4 4 C 3 1.347886( 3) 2 119.350( 43) 1 -0.341( 82) 0 5 5 C 4 1.360279( 4) 3 121.359( 44) 2 0.584( 83) 0 6 6 C 1 1.399575( 5) 2 121.101( 45) 3 -1.220( 84) 0 7 7 C 6 1.519612( 6) 1 123.725( 46) 2 175.540( 85) 0 8 8 Si 7 1.932290( 7) 6 118.104( 47) 1 355.261( 86) 0 9 9 C 8 1.894322( 8) 7 110.069( 48) 6 310.415( 87) 0 10 10 C 8 1.883286( 9) 7 108.758( 49) 6 195.467( 88) 0 11 11 C 8 1.883647( 10) 7 110.893( 50) 6 72.869( 89) 0 12 12 Si 7 1.961280( 11) 6 110.242( 51) 1 135.000( 90) 0 13 13 C 12 1.879043( 12) 7 113.002( 52) 6 200.270( 91) 0 14 14 C 12 1.890519( 13) 7 109.684( 53) 6 81.079( 92) 0 15 15 C 12 1.884107( 14) 7 108.397( 54) 6 320.239( 93) 0 16 16 C 3 1.495238( 15) 2 121.135( 55) 1 179.809( 94) 0 17 17 H 1 1.063953( 16) 2 117.872( 56) 3 180.150( 95) 0 18 18 H 2 1.068763( 17) 1 121.487( 57) 6 179.341( 96) 0 19 19 H 4 1.069461( 18) 3 116.640( 58) 2 181.148( 97) 0 20 20 H 5 1.066284( 19) 4 118.254( 59) 3 181.645( 98) 0 21 21 H 7 1.099252( 20) 6 103.939( 60) 1 242.511( 99) 0 22 22 H 9 1.088374( 21) 8 108.386( 61) 7 198.974(100) 0 23 23 H 9 1.085179( 22) 8 115.518( 62) 7 79.536(101) 0 24 24 H 9 1.088718( 23) 8 111.396( 63) 7 316.237(102) 0 25 25 H 10 1.088144( 24) 8 108.695( 64) 7 158.367(103) 0 26 26 H 10 1.088604( 25) 8 112.262( 65) 7 40.389(104) 0 27 27 H 10 1.082973( 26) 8 113.657( 66) 7 277.580(105) 0 28 28 H 11 1.088240( 27) 8 110.097( 67) 7 177.767(106) 0 29 29 H 11 1.087565( 28) 8 111.782( 68) 7 58.812(107) 0 30 30 H 11 1.088025( 29) 8 113.216( 69) 7 297.563(108) 0 31 31 H 13 1.089171( 30) 12 107.683( 70) 7 176.295(109) 0 32 32 H 13 1.085298( 31) 12 113.635( 71) 7 57.948(110) 0 33 33 H 13 1.085496( 32) 12 112.817( 72) 7 294.262(111) 0 34 34 H 14 1.088388( 33) 12 108.580( 73) 7 160.210(112) 0 35 35 H 14 1.088290( 34) 12 112.368( 74) 7 42.298(113) 0 36 36 H 14 1.086657( 35) 12 114.214( 75) 7 278.656(114) 0 37 37 H 15 1.088068( 36) 12 109.824( 76) 7 183.970(115) 0 38 38 H 15 1.086559( 37) 12 113.395( 77) 7 64.093(116) 0 39 39 H 15 1.088317( 38) 12 111.199( 78) 7 302.429(117) 0 40 40 H 16 1.079164( 39) 3 109.011( 79) 2 123.823(118) 0 41 41 H 16 1.077675( 40) 3 108.815( 80) 2 364.344(119) 0 42 42 H 16 1.079325( 41) 3 109.034( 81) 2 244.665(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.366765 3 7 0 1.141876 0.000000 2.068203 4 6 0 2.319746 -0.006999 1.412937 5 6 0 2.373703 -0.002235 0.053737 6 6 0 1.198122 0.025514 -0.722954 7 6 0 1.271741 -0.071216 -2.237696 8 14 0 -0.368947 -0.378799 -3.210980 9 6 0 -1.312881 -1.834412 -2.450298 10 6 0 0.058838 -0.922579 -4.962570 11 6 0 -1.444225 1.167747 -3.220771 12 14 0 2.521945 1.265237 -2.943033 13 6 0 2.243948 1.642475 -4.762707 14 6 0 4.294468 0.628987 -2.777470 15 6 0 2.297352 2.862153 -1.968726 16 6 0 1.130744 0.004270 3.563393 17 1 0 -0.940528 0.002457 -0.497391 18 1 0 -0.911349 -0.008928 1.924993 19 1 0 3.203366 -0.025845 2.015106 20 1 0 3.331592 -0.035142 -0.413519 21 1 0 1.833602 -0.998898 -2.416790 22 1 0 -2.027828 -2.201170 -3.184394 23 1 0 -1.879792 -1.606507 -1.553479 24 1 0 -0.645648 -2.662931 -2.218641 25 1 0 -0.793970 -1.453239 -5.381112 26 1 0 0.901604 -1.611229 -4.986363 27 1 0 0.282258 -0.099990 -5.630598 28 1 0 -2.345611 0.992762 -3.804852 29 1 0 -0.930053 2.013935 -3.670652 30 1 0 -1.762542 1.475115 -2.226790 31 1 0 2.934349 2.436066 -5.045288 32 1 0 1.243015 1.998032 -4.985384 33 1 0 2.453525 0.793217 -5.405466 34 1 0 4.928442 1.185882 -3.464880 35 1 0 4.384349 -0.421446 -3.047447 36 1 0 4.725237 0.762046 -1.788755 37 1 0 2.930734 3.641763 -2.386969 38 1 0 2.557213 2.766687 -0.918027 39 1 0 1.270187 3.217181 -2.026361 40 1 0 1.694556 -0.843328 3.921564 41 1 0 0.110893 -0.070253 3.903589 42 1 0 1.566316 0.926700 3.916014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366765 0.000000 3 N 2.362487 1.340111 0.000000 4 C 2.716185 2.320216 1.347886 0.000000 5 C 2.374313 2.712658 2.361244 1.360279 0.000000 6 C 1.399575 2.408956 2.791840 2.412701 1.409259 7 C 2.574816 3.822896 4.308445 3.798626 2.543569 8 Si 3.254228 4.608184 5.504166 5.361707 4.280456 9 C 3.330568 4.433812 5.459647 5.608921 4.818503 10 C 5.047942 6.396491 7.173276 6.826206 5.600802 11 C 3.717901 4.949233 6.002066 6.084304 5.164091 12 Si 4.077067 5.151251 5.349570 4.542460 3.257160 13 C 5.515106 6.730784 7.111512 6.392580 5.091173 14 C 5.152904 6.001063 5.815066 4.675844 3.479010 15 C 4.164808 4.959359 5.081716 4.434882 3.507264 16 C 3.738498 2.470582 1.495238 2.457298 3.723261 17 H 1.063953 2.087983 3.304343 3.778733 3.359746 18 H 2.129844 1.068763 2.058233 3.271418 3.780636 19 H 3.784557 3.268420 2.062335 1.069461 2.129757 20 H 3.357341 3.777586 3.309839 2.088197 1.066284 21 H 3.193864 4.321479 4.646660 3.985852 2.718190 22 H 4.370080 5.447043 6.517817 6.697106 5.890185 23 H 2.920236 3.826527 4.982763 5.384623 4.821728 24 H 3.525682 4.512560 5.353828 5.388497 4.621633 25 H 5.630156 6.948103 7.832732 7.612223 6.455785 26 H 5.317214 6.615980 7.240214 6.748017 5.491681 27 H 5.638555 7.003768 7.747289 7.332898 6.057671 28 H 4.578686 5.764815 6.902240 7.070389 6.176622 29 H 4.288895 5.504226 6.425206 6.363037 5.371296 30 H 3.200174 4.265695 5.390600 5.666511 4.948929 31 H 6.324535 7.460512 7.729756 6.932169 5.679762 32 H 5.512828 6.773996 7.331811 6.791024 5.538255 33 H 5.988993 7.246523 7.629243 6.866503 5.517429 34 H 6.140135 7.002903 6.808774 5.658742 4.507658 35 H 5.356031 6.235816 6.071335 4.932482 3.719647 36 H 5.109621 5.732878 5.319522 4.077825 3.083604 37 H 5.248739 5.995178 6.025861 5.303400 4.421091 38 H 3.877715 4.406152 4.309908 3.630856 2.940226 39 H 4.008712 4.845300 5.208855 4.829667 3.988633 40 H 4.354468 3.179579 2.109883 2.717263 4.016063 41 H 3.905795 2.540218 2.106301 3.329621 4.466127 42 H 4.318250 3.132218 2.110291 2.775760 4.053637 6 7 8 9 10 6 C 0.000000 7 C 1.519612 0.000000 8 Si 2.968071 1.932290 0.000000 9 C 3.570459 3.135974 1.894322 0.000000 10 C 4.491236 3.101757 1.883286 3.004091 0.000000 11 C 3.811271 3.142919 1.883647 3.102232 3.108461 12 Si 2.866736 1.961280 3.336451 4.955452 3.864190 13 C 4.475256 3.202749 3.649743 5.485163 3.375523 14 C 3.764648 3.149368 4.790720 6.133330 5.012243 15 C 3.287366 3.119115 4.376770 5.943351 5.319610 16 C 4.286929 5.803293 6.948952 6.746594 8.642921 17 H 2.150636 2.815710 2.799219 2.706766 4.668217 18 H 3.385657 4.700823 5.177762 4.757813 7.015308 19 H 3.394202 4.671141 6.340186 6.603577 7.705852 20 H 2.156646 2.751710 4.651653 5.381168 5.673829 21 H 2.079023 1.099252 2.422081 3.255697 3.104288 22 H 4.628559 4.039813 2.464473 1.088374 3.025041 23 H 3.581455 3.571755 2.556801 1.085179 3.980948 24 H 3.586684 3.223930 2.505705 1.088718 3.324796 25 H 5.277649 4.007270 2.458565 3.000706 1.088144 26 H 4.576408 3.172351 2.507024 3.374223 1.088604 27 H 4.993950 3.534359 2.521182 3.958156 1.082973 28 H 4.794967 4.083291 2.478118 3.300646 3.284847 29 H 4.143896 3.353970 2.500263 4.055317 3.357093 30 H 3.623314 3.405604 2.519471 3.347405 4.068274 31 H 5.244790 4.115009 4.711679 6.558195 4.422206 32 H 4.696931 3.439826 3.375835 5.258032 3.151629 33 H 4.908292 3.489789 3.762412 5.461069 2.979034 34 H 4.772830 4.056814 5.529469 7.007544 5.513777 35 H 3.969267 3.235226 4.756299 5.900126 4.756982 36 H 3.757520 3.580853 5.410634 6.605915 5.889512 37 H 4.341445 4.069491 5.266099 6.928259 5.976180 38 H 3.065813 3.383439 4.869715 6.204482 6.017549 39 H 3.448305 3.295182 4.125670 5.689513 5.217883 40 H 4.751092 6.221850 7.439557 7.115304 9.033809 41 H 4.753539 6.250035 7.137403 6.746203 8.907185 42 H 4.740013 6.241054 7.499574 7.512885 9.193562 11 12 13 14 15 11 C 0.000000 12 Si 3.977078 0.000000 13 C 4.025612 1.879043 0.000000 14 C 5.780949 1.890519 3.028689 0.000000 15 C 4.293952 1.884107 3.049065 3.103155 0.000000 16 C 7.349083 6.771931 8.558439 7.113786 6.335046 17 H 3.004732 4.423177 5.569871 5.744256 4.563611 18 H 5.305413 6.091689 7.576830 7.044190 5.805162 19 H 7.102054 5.168595 7.045745 4.958638 5.003230 20 H 5.668866 2.957187 4.786732 2.637510 3.447121 21 H 4.010597 2.424264 3.556481 2.972534 3.914529 22 H 3.419286 5.724916 5.959256 6.938789 6.769214 23 H 3.265896 5.436273 6.153069 6.679601 6.131059 24 H 4.039318 5.097930 5.775686 5.962697 6.265002 25 H 3.458247 4.932508 4.381188 6.083323 6.310567 26 H 4.042640 3.882623 3.526825 4.627019 5.573634 27 H 3.224154 3.755403 2.763629 4.976904 5.122910 28 H 1.088240 4.950765 4.733251 6.728930 5.331330 29 H 1.087565 3.606420 3.377106 5.478273 3.745954 30 H 1.088025 4.349010 4.744560 6.140566 4.298047 31 H 4.910132 2.441392 1.089171 3.202883 3.170575 32 H 3.320315 2.518699 1.085298 4.007559 3.310371 33 H 4.483929 2.508199 1.085496 3.212850 4.014482 34 H 6.377367 2.463707 3.016512 1.088388 3.459914 35 H 6.043828 2.514826 3.432667 1.088290 4.037477 36 H 6.346458 2.537727 3.971944 1.086657 3.215193 37 H 5.094727 2.474710 3.180088 3.330027 1.088068 38 H 4.885770 2.521159 4.017904 3.323453 1.086559 39 H 3.604833 2.493445 3.303860 4.050825 1.088317 40 H 8.056632 7.228645 9.049730 7.335142 6.984946 41 H 7.396454 7.380578 9.087796 7.913771 6.918358 42 H 7.749526 6.933567 8.734512 7.234236 6.237832 16 17 18 19 20 16 C 0.000000 17 H 4.558523 0.000000 18 H 2.618143 2.422586 0.000000 19 H 2.587250 4.846163 4.115736 0.000000 20 H 4.545450 4.273109 4.844778 2.432026 0.000000 21 H 6.104338 3.518892 5.231241 4.739704 2.680652 22 H 7.770017 3.641178 5.670827 7.689748 6.410367 23 H 6.151447 2.141566 3.948406 6.408727 5.561225 24 H 6.610707 3.186527 4.927883 6.300297 5.097271 25 H 9.264611 5.098163 7.448422 8.527613 6.611221 26 H 8.704061 5.113542 7.322637 7.538708 5.412929 27 H 9.233649 5.277833 7.649833 8.185057 6.043224 28 H 8.206899 3.727501 5.990961 8.105592 6.692411 29 H 7.785694 3.757092 5.950089 7.319406 5.741886 30 H 6.637824 2.415626 4.490458 6.701254 5.614181 31 H 9.125569 6.451394 8.327797 7.482148 5.264784 32 H 8.778911 5.375152 7.511490 7.546252 5.421983 33 H 9.100144 6.019477 8.105643 7.503200 5.135827 34 H 8.075601 6.682163 8.036259 5.871492 3.653989 35 H 7.380405 5.919189 7.275970 5.213508 2.862709 36 H 6.491540 5.860503 6.793926 4.172077 2.114008 37 H 7.202647 5.639301 6.832434 5.736196 4.192234 38 H 5.454254 4.477956 5.274251 4.101100 2.950328 39 H 6.448844 4.190401 5.547979 5.530629 4.174717 40 H 1.079164 5.214037 3.387221 2.565028 4.703828 41 H 1.077675 4.525416 2.227909 3.623773 5.386238 42 H 1.079325 5.159131 3.313365 2.683417 4.773489 21 22 23 24 25 21 H 0.000000 22 H 4.116468 0.000000 23 H 3.860543 1.742246 0.000000 24 H 2.992482 1.748234 1.755444 0.000000 25 H 3.987200 2.628189 3.981618 3.389185 0.000000 26 H 2.801120 3.489512 4.418245 3.340711 1.748073 27 H 3.680117 3.966783 4.854582 4.367050 1.746938 28 H 4.833140 3.269121 3.470140 4.332440 3.297743 29 H 4.276344 4.382768 4.300236 4.905333 3.868525 30 H 4.369107 3.808208 3.156500 4.286134 4.411705 31 H 4.463140 7.042022 7.191042 6.841497 5.398132 32 H 3.990997 5.619188 5.875594 5.739903 4.027056 33 H 3.539515 5.829411 6.274881 5.630780 3.948846 34 H 3.930622 7.742124 7.602825 6.887449 6.586570 35 H 2.690258 6.655988 6.547960 5.568846 5.772831 36 H 3.443386 7.505487 7.020813 6.384487 6.947961 37 H 4.768681 7.704744 7.167999 7.250379 6.985510 38 H 4.116981 7.130120 6.262240 6.436666 6.996952 39 H 4.271439 6.447981 5.780481 6.187335 6.109658 40 H 6.341788 8.136001 6.582895 6.818331 9.649069 41 H 6.616442 7.704182 6.008534 6.691489 9.430647 42 H 6.624483 8.550861 6.943209 7.443939 9.882895 26 27 28 29 30 26 H 0.000000 27 H 1.755696 0.000000 28 H 4.326794 3.381295 0.000000 29 H 4.269411 3.127262 1.750602 0.000000 30 H 4.923255 4.271777 1.750118 1.751600 0.000000 31 H 4.529472 3.715879 5.612467 4.123278 5.561308 32 H 3.625373 2.396050 3.909279 2.539882 4.112987 33 H 2.892312 2.358581 5.062953 3.993536 5.323926 34 H 5.133631 5.284963 7.284554 5.920303 6.810712 35 H 4.159867 4.858308 6.918527 5.878974 6.484959 36 H 5.520625 5.936576 7.356274 6.090244 6.541531 37 H 6.202269 5.615716 6.071854 4.382162 5.171737 38 H 6.201496 5.966707 5.959719 4.506063 4.694817 39 H 5.675474 4.997014 4.602723 2.998758 3.503201 40 H 8.976058 9.684573 8.910201 8.526093 7.424888 41 H 9.057101 9.535773 8.159930 7.924426 6.593896 42 H 9.280908 9.687141 8.655594 8.060486 7.008287 31 32 33 34 35 31 H 0.000000 32 H 1.748162 0.000000 33 H 1.749249 1.758801 0.000000 34 H 2.834971 4.068648 3.169428 0.000000 35 H 3.776142 4.413326 3.280814 1.747510 0.000000 36 H 4.076105 4.885895 4.271094 1.740782 1.761012 37 H 2.918968 3.507421 4.177710 3.344261 4.365649 38 H 4.157622 4.342964 4.903309 3.822058 4.247004 39 H 3.534613 3.200449 4.323683 4.424742 4.896961 40 H 9.627873 9.360072 9.499885 8.314762 7.481984 41 H 9.712668 9.196376 9.638050 8.892749 8.167169 42 H 9.189920 8.971463 9.364558 8.114719 7.632076 36 37 38 39 40 36 H 0.000000 37 H 3.445413 0.000000 38 H 3.078486 1.750162 0.000000 39 H 4.245176 1.751491 1.757210 0.000000 40 H 6.661081 7.838480 6.099019 7.214267 0.000000 41 H 7.374800 7.829539 6.105792 6.878626 1.762373 42 H 6.523058 6.997199 5.266439 6.375407 1.774676 41 42 41 H 0.000000 42 H 1.764179 0.000000 Interatomic angles: C1-C2-N3=121.5618 C2-N3-C4=119.35 N3-C4-C5=121.3593 C2-C1-C6=121.1013 C1-C6-C7=123.7251 C6-C7-Si8=118.1043 C7-Si8-C9=110.069 C7-Si8-C10=108.7576 C9-Si8-C10=105.3548 C7-Si8-C11=110.8932 C9-Si8-C11=110.3973 C10-Si8-C11=111.2169 C6-C7-Si12=110.2419 Si8-C7-Si12=117.9416 C7-Si12-C13=113.002 C7-Si12-C14=109.684 C13-Si12-C14=106.923 C7-Si12-C15=108.3967 C13-Si12-C15=108.2392 C14-Si12-C15=110.5929 C2-N3-C16=121.1351 C4-N3-C16=119.5148 C2-C1-H17=117.8717 C6-C1-H17=121.0126 C1-C2-H18=121.4875 N3-C2-H18=116.9485 N3-C4-H19=116.6396 C5-C4-H19=121.9987 C4-C5-H20=118.2545 C6-C7-H21=103.9387 Si8-C7-H21=102.5678 Si12-C7-H21=100.991 Si8-C9-H22=108.386 Si8-C9-H23=115.5181 H22-C9-H23=106.5598 Si8-C9-H24=111.3964 H22-C9-H24=106.8377 H23-C9-H24=107.7066 Si8-C10-H25=108.695 Si8-C10-H26=112.2616 H25-C10-H26=106.8478 Si8-C10-H27=113.6567 H25-C10-H27=107.1481 H26-C10-H27=107.8968 Si8-C11-H28=110.0965 Si8-C11-H29=111.7824 H28-C11-H29=107.1387 Si8-C11-H30=113.2164 H28-C11-H30=107.063 H29-C11-H30=107.2427 Si12-C13-H31=107.6828 Si12-C13-H32=113.6351 H31-C13-H32=107.0176 Si12-C13-H33=112.8172 H31-C13-H33=107.0999 H32-C13-H33=108.2331 Si12-C14-H34=108.5795 Si12-C14-H35=112.3678 H34-C14-H35=106.803 Si12-C14-H36=114.2141 H34-C14-H36=106.3257 H35-C14-H36=108.1294 Si12-C15-H37=109.8236 Si12-C15-H38=113.3954 H37-C15-H38=107.1838 Si12-C15-H39=111.1993 H37-C15-H39=107.1763 H38-C15-H39=107.7939 N3-C16-H40=109.0112 N3-C16-H41=108.815 H40-C16-H41=109.5929 N3-C16-H42=109.0341 H40-C16-H42=110.6082 H41-C16-H42=109.7473 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.559034 -1.137332 0.342836 2 6 0 2.920866 -1.148920 0.458274 3 7 0 3.671415 -0.132849 0.010868 4 6 0 3.072289 0.923817 -0.573342 5 6 0 1.720093 0.985759 -0.707832 6 6 0 0.891044 -0.047467 -0.227070 7 6 0 -0.607953 -0.011867 -0.473972 8 14 0 -1.629832 -1.609243 -0.102625 9 6 0 -0.810025 -3.109629 -0.918231 10 6 0 -3.316692 -1.453993 -0.925527 11 6 0 -1.799314 -1.881935 1.753458 12 14 0 -1.350204 1.709037 0.104104 13 6 0 -3.202981 1.643865 0.410326 14 6 0 -1.059368 3.010384 -1.236035 15 6 0 -0.504283 2.211853 1.710793 16 6 0 5.160399 -0.153586 0.145902 17 1 0 1.020725 -1.973823 0.720331 18 1 0 3.436503 -1.973321 0.901824 19 1 0 3.713602 1.701178 -0.931359 20 1 0 1.300209 1.832389 -1.201672 21 1 0 -0.694351 0.078865 -1.566061 22 1 0 -1.547461 -3.906851 -0.990227 23 1 0 0.041547 -3.523010 -0.387612 24 1 0 -0.489512 -2.883850 -1.933909 25 1 0 -3.734173 -2.450367 -1.055933 26 1 0 -3.252815 -1.006569 -1.915876 27 1 0 -4.031294 -0.881553 -0.347178 28 1 0 -2.409483 -2.761783 1.947952 29 1 0 -2.285101 -1.040589 2.242279 30 1 0 -0.845396 -2.038206 2.252877 31 1 0 -3.510324 2.618070 0.788159 32 1 0 -3.495665 0.908434 1.152856 33 1 0 -3.772937 1.458193 -0.494648 34 1 0 -1.755629 3.831970 -1.078536 35 1 0 -1.248849 2.624712 -2.235900 36 1 0 -0.064298 3.446888 -1.224947 37 1 0 -0.948373 3.129939 2.089993 38 1 0 0.561234 2.392960 1.599062 39 1 0 -0.633669 1.451309 2.478430 40 1 0 5.603663 -0.029951 -0.830226 41 1 0 5.458595 -1.102502 0.560655 42 1 0 5.465185 0.644605 0.805401 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5543692 0.3056632 0.2303619 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1420.0625540486 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -1133.66330290 A.U. after 8 cycles Convg = 0.5592D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000641345 0.010742874 -0.000719032 2 6 0.000000524 -0.000014220 0.000008931 3 7 0.000009013 0.000005260 -0.000003886 4 6 -0.000004117 0.000011507 0.000013600 5 6 -0.000011757 0.000039195 -0.000007949 6 6 -0.001246073 -0.014251097 0.000852324 7 6 0.007011669 -0.001053361 0.000355428 8 14 -0.000008976 0.000012993 0.000001879 9 6 0.000010481 -0.000003818 0.000017147 10 6 0.000002071 0.000029337 -0.000020250 11 6 -0.000008659 -0.000004562 -0.000002070 12 14 -0.005114478 0.004479578 -0.000539967 13 6 0.000025200 0.000016657 -0.000001012 14 6 0.000003473 -0.000007704 0.000010473 15 6 -0.000013000 -0.000006019 -0.000005327 16 6 -0.000004583 -0.000004571 0.000001777 17 1 -0.000013654 -0.000010668 -0.000009784 18 1 -0.000001856 0.000005686 -0.000001117 19 1 -0.000000325 -0.000002255 0.000000206 20 1 -0.000027938 -0.000013688 0.000015834 21 1 0.000007218 0.000013002 0.000014527 22 1 0.000008687 0.000001288 -0.000002988 23 1 -0.000007837 0.000018495 0.000016841 24 1 0.000005253 -0.000001432 -0.000002492 25 1 -0.000000570 -0.000000769 0.000005328 26 1 -0.000003320 -0.000006140 0.000003641 27 1 -0.000014820 -0.000028337 0.000000194 28 1 -0.000002058 0.000002079 0.000003294 29 1 -0.000001355 0.000000837 0.000003813 30 1 -0.000004028 -0.000002409 -0.000001174 31 1 0.000008558 -0.000002564 0.000000028 32 1 0.000015852 0.000007100 0.000002599 33 1 0.000000124 0.000009022 0.000007152 34 1 -0.000003812 0.000009591 -0.000002564 35 1 0.000003917 0.000005403 -0.000002006 36 1 0.000013463 0.000007468 -0.000021057 37 1 0.000002946 -0.000002334 0.000003190 38 1 0.000002816 -0.000007865 0.000004639 39 1 0.000003666 0.000005830 0.000000873 40 1 -0.000001027 -0.000000092 -0.000001527 41 1 -0.000001143 0.000001759 0.000000649 42 1 0.000001801 -0.000001056 -0.000000168 ------------------------------------------------------------------- Cartesian Forces: Max 0.014251097 RMS 0.001822778 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000026( 1) 3 N 2 -0.000024( 2) 1 0.000001( 42) 4 C 3 -0.000049( 3) 2 -0.000103( 43) 1 0.000109( 82) 0 5 C 4 -0.000009( 4) 3 -0.000097( 44) 2 0.000057( 83) 0 6 C 1 0.000037( 5) 2 0.000116( 45) 3 0.000137( 84) 0 7 C 6 0.000021( 6) 1 -0.000130( 46) 2 0.000089( 85) 0 8 Si 7 0.000007( 7) 6 -0.000294( 47) 1 -0.000002( 86) 0 9 C 8 -0.000008( 8) 7 -0.000107( 48) 6 0.000080( 87) 0 10 C 8 0.000008( 9) 7 0.000090( 49) 6 0.000045( 88) 0 11 C 8 0.000006( 10) 7 0.000037( 50) 6 -0.000050( 89) 0 12 Si 7 0.000051( 11) 6 -0.000214( 51) 1 -0.023619( 90) 0 13 C 12 -0.000010( 12) 7 0.000222( 52) 6 -0.000016( 91) 0 14 C 12 0.000010( 13) 7 0.000132( 53) 6 0.000043( 92) 0 15 C 12 -0.000007( 14) 7 -0.000029( 54) 6 0.000029( 93) 0 16 C 3 0.000001( 15) 2 -0.000011( 55) 1 0.000006( 94) 0 17 H 1 0.000017( 16) 2 0.000005( 56) 3 -0.000019( 95) 0 18 H 2 0.000001( 17) 1 -0.000004( 57) 6 -0.000010( 96) 0 19 H 4 0.000000( 18) 3 -0.000001( 58) 2 0.000004( 97) 0 20 H 5 -0.000032( 19) 4 -0.000005( 59) 3 0.000026( 98) 0 21 H 7 -0.000010( 20) 6 -0.000027( 60) 1 -0.000026( 99) 0 22 H 9 -0.000004( 21) 8 -0.000011( 61) 7 0.000012( 100) 0 23 H 9 0.000022( 22) 8 -0.000029( 62) 7 0.000002( 101) 0 24 H 9 0.000004( 23) 8 -0.000009( 63) 7 -0.000004( 102) 0 25 H 10 -0.000001( 24) 8 -0.000010( 64) 7 -0.000005( 103) 0 26 H 10 0.000001( 25) 8 -0.000006( 65) 7 0.000014( 104) 0 27 H 10 -0.000025( 26) 8 0.000033( 66) 7 -0.000024( 105) 0 28 H 11 0.000000( 27) 8 0.000007( 67) 7 0.000006( 106) 0 29 H 11 -0.000002( 28) 8 0.000004( 68) 7 -0.000006( 107) 0 30 H 11 -0.000001( 29) 8 0.000001( 69) 7 -0.000009( 108) 0 31 H 13 0.000004( 30) 12 -0.000006( 70) 7 0.000015( 109) 0 32 H 13 -0.000013( 31) 12 0.000004( 71) 7 0.000022( 110) 0 33 H 13 -0.000011( 32) 12 -0.000002( 72) 7 -0.000004( 111) 0 34 H 14 0.000004( 33) 12 -0.000018( 73) 7 0.000008( 112) 0 35 H 14 -0.000004( 34) 12 0.000007( 74) 7 0.000008( 113) 0 36 H 14 -0.000013( 35) 12 0.000031( 75) 7 -0.000032( 114) 0 37 H 15 -0.000001( 36) 12 -0.000001( 76) 7 -0.000009( 115) 0 38 H 15 0.000006( 37) 12 -0.000015( 77) 7 -0.000001( 116) 0 39 H 15 -0.000002( 38) 12 0.000012( 78) 7 -0.000006( 117) 0 40 H 16 -0.000001( 39) 3 -0.000003( 79) 2 -0.000002( 118) 0 41 H 16 0.000001( 40) 3 0.000001( 80) 2 -0.000004( 119) 0 42 H 16 0.000000( 41) 3 0.000000( 81) 2 -0.000004( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.023618804 RMS 0.002156766 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 19 out of a maximum of 130 on scan point 5 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 2 3 4 6 5 7 8 10 9 11 13 12 15 17 16 14 18 19 Trust test= 3.52D-01 RLast= 2.49D-02 DXMaxT set to 5.00D-02 Eigenvalues --- -0.00060 0.00062 0.00210 0.00260 0.00359 Eigenvalues --- 0.00483 0.00657 0.01213 0.03126 0.03607 Eigenvalues --- 0.04123 0.06236 0.07617 0.07693 0.07762 Eigenvalues --- 0.07821 0.07869 0.08004 0.08103 0.08129 Eigenvalues --- 0.08192 0.08413 0.08586 0.08782 0.09189 Eigenvalues --- 0.09804 0.10391 0.12107 0.12322 0.15652 Eigenvalues --- 0.16783 0.17337 0.17778 0.18323 0.18468 Eigenvalues --- 0.18637 0.19085 0.19534 0.19825 0.20027 Eigenvalues --- 0.20349 0.20521 0.20911 0.21764 0.22219 Eigenvalues --- 0.23035 0.24097 0.24292 0.26040 0.28243 Eigenvalues --- 0.29722 0.30003 0.30184 0.30308 0.31070 Eigenvalues --- 0.31119 0.31384 0.31685 0.31911 0.32328 Eigenvalues --- 0.32469 0.32617 0.32842 0.33410 0.33627 Eigenvalues --- 0.33732 0.34007 0.34120 0.34377 0.34957 Eigenvalues --- 0.35111 0.35155 0.35638 0.36398 0.37333 Eigenvalues --- 0.37641 0.38277 0.38312 0.38348 0.38397 Eigenvalues --- 0.38413 0.38474 0.38510 0.38519 0.38561 Eigenvalues --- 0.38608 0.38750 0.38850 0.39035 0.39175 Eigenvalues --- 0.39292 0.39436 0.39501 0.39754 0.40305 Eigenvalues --- 0.40703 0.40928 0.41157 0.41247 0.41318 Eigenvalues --- 0.41621 0.43692 0.44553 0.44637 0.47248 Eigenvalues --- 0.47953 0.48403 0.49194 0.51827 0.56210 Eigenvalues --- 0.57982 0.59680 0.61757 0.72879 0.76170 Eigenvalues --- 0.81598 2.06333 3.45558 24.158971000.00000 RFO step: Lambda=-6.00965808D-04. Quartic linear search produced a step of -0.39176. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.58281 0.00003 0.00000 -0.00003 -0.00003 2.58278 r2 2.53244 -0.00002 0.00000 0.00005 0.00005 2.53249 r3 2.54714 -0.00005 -0.00002 -0.00007 -0.00009 2.54705 r4 2.57055 -0.00001 0.00002 0.00007 0.00009 2.57065 r5 2.64481 0.00004 0.00000 0.00003 0.00003 2.64484 r6 2.87165 0.00002 0.00010 0.00019 0.00029 2.87194 r7 3.65150 0.00001 -0.00004 -0.00003 -0.00007 3.65143 r8 3.57975 -0.00001 -0.00011 0.00039 0.00028 3.58003 r9 3.55889 0.00001 0.00000 -0.00010 -0.00010 3.55880 r10 3.55958 0.00001 0.00001 0.00006 0.00007 3.55965 r11 3.70628 0.00005 0.00005 0.00025 0.00030 3.70658 r12 3.55088 -0.00001 -0.00004 0.00001 -0.00003 3.55085 r13 3.57256 0.00001 0.00007 -0.00019 -0.00013 3.57244 r14 3.56045 -0.00001 0.00000 0.00004 0.00004 3.56048 r15 2.82559 0.00000 0.00001 0.00000 0.00001 2.82559 r16 2.01058 0.00002 0.00001 0.00002 0.00003 2.01061 r17 2.01967 0.00000 0.00000 0.00001 0.00001 2.01968 r18 2.02099 0.00000 0.00000 -0.00001 -0.00001 2.02098 r19 2.01499 -0.00003 -0.00002 -0.00007 -0.00009 2.01490 r20 2.07729 -0.00001 -0.00003 -0.00006 -0.00009 2.07720 r21 2.05673 0.00000 0.00002 -0.00010 -0.00009 2.05664 r22 2.05069 0.00002 -0.00002 0.00023 0.00021 2.05090 r23 2.05738 0.00000 0.00002 -0.00003 -0.00001 2.05737 r24 2.05629 0.00000 0.00000 0.00002 0.00003 2.05632 r25 2.05716 0.00000 -0.00001 0.00002 0.00001 2.05718 r26 2.04652 -0.00002 0.00000 -0.00009 -0.00010 2.04643 r27 2.05648 0.00000 0.00000 0.00001 0.00001 2.05648 r28 2.05520 0.00000 0.00002 -0.00001 0.00001 2.05521 r29 2.05607 0.00000 -0.00003 0.00002 0.00000 2.05607 r30 2.05823 0.00000 0.00000 0.00002 0.00002 2.05826 r31 2.05092 -0.00001 0.00002 -0.00002 0.00000 2.05092 r32 2.05129 -0.00001 -0.00002 -0.00004 -0.00007 2.05122 r33 2.05676 0.00000 0.00001 0.00005 0.00006 2.05682 r34 2.05657 0.00000 -0.00001 0.00001 0.00000 2.05657 r35 2.05348 -0.00001 -0.00001 -0.00013 -0.00013 2.05335 r36 2.05615 0.00000 0.00000 -0.00002 -0.00001 2.05614 r37 2.05330 0.00001 0.00001 -0.00002 -0.00001 2.05329 r38 2.05662 0.00000 -0.00001 0.00007 0.00006 2.05668 r39 2.03932 0.00000 0.00001 -0.00006 -0.00005 2.03927 r40 2.03651 0.00000 0.00000 0.00001 0.00001 2.03652 r41 2.03963 0.00000 -0.00001 0.00004 0.00003 2.03966 a1 2.12165 0.00000 0.00000 -0.00001 -0.00002 2.12164 a2 2.08305 -0.00010 -0.00001 -0.00002 -0.00003 2.08302 a3 2.11812 -0.00010 0.00000 0.00000 0.00000 2.11812 a4 2.11362 0.00012 0.00002 0.00003 0.00004 2.11366 a5 2.15941 -0.00013 -0.00003 -0.00026 -0.00029 2.15912 a6 2.06131 -0.00029 -0.00025 -0.00113 -0.00137 2.05993 a7 1.92107 -0.00011 -0.00033 -0.00065 -0.00098 1.92009 a8 1.89818 0.00009 0.00026 0.00048 0.00075 1.89893 a9 1.93545 0.00004 0.00018 -0.00035 -0.00017 1.93528 a10 1.92408 -0.00021 -0.00032 -0.00048 -0.00080 1.92328 a11 1.97226 0.00022 0.00022 0.00092 0.00114 1.97340 a12 1.91435 0.00013 0.00009 0.00058 0.00067 1.91502 a13 1.89188 -0.00003 0.00000 -0.00054 -0.00054 1.89134 a14 2.11421 -0.00001 0.00001 -0.00014 -0.00013 2.11407 a15 2.05725 0.00000 -0.00003 -0.00003 -0.00006 2.05719 a16 2.12036 0.00000 -0.00001 0.00000 0.00000 2.12035 a17 2.03574 0.00000 0.00000 0.00004 0.00004 2.03579 a18 2.06393 0.00000 -0.00001 -0.00007 -0.00009 2.06384 a19 1.81407 -0.00003 0.00005 0.00014 0.00019 1.81426 a20 1.89169 -0.00001 -0.00004 0.00035 0.00031 1.89201 a21 2.01617 -0.00003 0.00040 -0.00185 -0.00144 2.01473 a22 1.94423 -0.00001 -0.00042 0.00135 0.00093 1.94517 a23 1.89709 -0.00001 -0.00008 -0.00036 -0.00045 1.89664 a24 1.95933 -0.00001 0.00007 -0.00020 -0.00013 1.95920 a25 1.98368 0.00003 0.00000 0.00053 0.00053 1.98421 a26 1.92155 0.00001 -0.00009 0.00014 0.00005 1.92159 a27 1.95097 0.00000 -0.00012 0.00019 0.00007 1.95104 a28 1.97600 0.00000 0.00025 -0.00031 -0.00006 1.97594 a29 1.87942 -0.00001 -0.00007 -0.00035 -0.00042 1.87900 a30 1.98331 0.00000 -0.00008 0.00032 0.00024 1.98354 a31 1.96903 0.00000 0.00012 -0.00001 0.00011 1.96914 a32 1.89507 -0.00002 -0.00020 -0.00058 -0.00077 1.89430 a33 1.96119 0.00001 0.00022 -0.00068 -0.00046 1.96073 a34 1.99341 0.00003 -0.00003 0.00142 0.00139 1.99480 a35 1.91678 0.00000 -0.00004 -0.00004 -0.00008 1.91671 a36 1.97912 -0.00002 -0.00007 0.00016 0.00009 1.97921 a37 1.94079 0.00001 0.00011 -0.00017 -0.00006 1.94073 a38 1.90261 0.00000 0.00000 -0.00010 -0.00009 1.90251 a39 1.89918 0.00000 0.00000 0.00001 0.00001 1.89919 a40 1.90300 0.00000 -0.00001 0.00008 0.00007 1.90307 d1 -0.00596 0.00011 -0.00002 0.00011 0.00010 -0.00586 d2 0.01019 0.00006 0.00001 -0.00006 -0.00005 0.01014 d3 -0.02129 0.00014 0.00002 0.00002 0.00004 -0.02125 d4 3.06376 0.00009 0.00028 0.00079 0.00107 3.06483 d6 5.41776 0.00008 -0.00126 0.00134 0.00009 5.41785 d7 3.41154 0.00004 -0.00110 0.00021 -0.00089 3.41065 d8 1.27181 -0.00005 -0.00110 -0.00013 -0.00124 1.27058 d10 3.49537 -0.00002 0.00023 0.00191 0.00214 3.49751 d11 1.41510 0.00004 0.00012 0.00228 0.00240 1.41750 d12 5.58922 0.00003 0.00031 0.00172 0.00203 5.59124 d13 3.13826 0.00001 0.00027 -0.00151 -0.00124 3.13702 d14 3.14421 -0.00002 0.00002 -0.00055 -0.00053 3.14368 d15 3.13010 -0.00001 -0.00008 0.00000 -0.00007 3.13002 d16 3.16162 0.00000 0.00005 -0.00011 -0.00005 3.16157 d17 3.17030 0.00003 0.00012 0.00004 0.00016 3.17047 d18 4.23262 -0.00003 0.00003 0.00032 0.00034 4.23296 d19 3.47275 0.00001 -0.00365 0.01942 0.01577 3.48853 d20 1.38816 0.00000 -0.00406 0.02065 0.01659 1.40475 d21 5.51937 0.00000 -0.00394 0.02047 0.01652 5.53590 d22 2.76402 0.00000 -0.00060 0.00376 0.00316 2.76718 d23 0.70492 0.00001 -0.00056 0.00420 0.00364 0.70856 d24 4.84468 -0.00002 -0.00066 0.00373 0.00307 4.84775 d25 3.10262 0.00001 -0.00006 0.00100 0.00094 3.10356 d26 1.02646 -0.00001 0.00010 0.00075 0.00086 1.02732 d27 5.19346 -0.00001 0.00000 0.00085 0.00085 5.19431 d28 3.07694 0.00001 0.00179 0.00029 0.00208 3.07902 d29 1.01138 0.00002 0.00187 0.00028 0.00215 1.01353 d30 5.13583 0.00000 0.00182 -0.00011 0.00171 5.13754 d31 2.79619 0.00001 -0.00138 0.00842 0.00704 2.80323 d32 0.73824 0.00001 -0.00136 0.00918 0.00782 0.74605 d33 4.86346 -0.00003 -0.00161 0.00890 0.00729 4.87075 d34 3.21089 -0.00001 -0.00068 0.00243 0.00175 3.21264 d35 1.11864 0.00000 -0.00057 0.00230 0.00173 1.12036 d36 5.27838 -0.00001 -0.00063 0.00227 0.00164 5.28001 d37 2.16112 0.00000 -0.00290 0.01784 0.01493 2.17605 d38 6.35901 0.00000 -0.00297 0.01827 0.01530 6.37431 d39 4.27022 0.00000 -0.00290 0.01776 0.01486 4.28508 d5 6.20048 0.00000 0.00018 0.00126 0.00143 6.20191 d9 2.35619 -0.02362 0.00000 0.00000 0.00000 2.35619 Item Value Threshold Converged? Maximum Force 0.000294 0.002500 YES RMS Force 0.000054 0.001667 YES Maximum Displacement 0.016590 0.010000 NO RMS Displacement 0.003797 0.006667 YES Predicted change in Energy=-1.770945D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.366749( 1) 3 3 N 2 1.340136( 2) 1 121.561( 42) 4 4 C 3 1.347841( 3) 2 119.348( 43) 1 -0.336( 82) 0 5 5 C 4 1.360327( 4) 3 121.359( 44) 2 0.581( 83) 0 6 6 C 1 1.399589( 5) 2 121.104( 45) 3 -1.217( 84) 0 7 7 C 6 1.519766( 6) 1 123.709( 46) 2 175.602( 85) 0 8 8 Si 7 1.932253( 7) 6 118.026( 47) 1 355.343( 86) 0 9 9 C 8 1.894472( 8) 7 110.013( 48) 6 310.420( 87) 0 10 10 C 8 1.883234( 9) 7 108.800( 49) 6 195.416( 88) 0 11 11 C 8 1.883684( 10) 7 110.883( 50) 6 72.799( 89) 0 12 12 Si 7 1.961438( 11) 6 110.196( 51) 1 135.000( 90) 0 13 13 C 12 1.879029( 12) 7 113.067( 52) 6 200.393( 91) 0 14 14 C 12 1.890452( 13) 7 109.723( 53) 6 81.217( 92) 0 15 15 C 12 1.884127( 14) 7 108.366( 54) 6 320.355( 93) 0 16 16 C 3 1.495240( 15) 2 121.127( 55) 1 179.738( 94) 0 17 17 H 1 1.063970( 16) 2 117.868( 56) 3 180.120( 95) 0 18 18 H 2 1.068767( 17) 1 121.487( 57) 6 179.337( 96) 0 19 19 H 4 1.069457( 18) 3 116.642( 58) 2 181.145( 97) 0 20 20 H 5 1.066237( 19) 4 118.250( 59) 3 181.654( 98) 0 21 21 H 7 1.099206( 20) 6 103.950( 60) 1 242.531( 99) 0 22 22 H 9 1.088327( 21) 8 108.404( 61) 7 199.878(100) 0 23 23 H 9 1.085289( 22) 8 115.436( 62) 7 80.487(101) 0 24 24 H 9 1.088712( 23) 8 111.450( 63) 7 317.184(102) 0 25 25 H 10 1.088158( 24) 8 108.669( 64) 7 158.548(103) 0 26 26 H 10 1.088611( 25) 8 112.254( 65) 7 40.597(104) 0 27 27 H 10 1.082923( 26) 8 113.687( 66) 7 277.755(105) 0 28 28 H 11 1.088245( 27) 8 110.099( 67) 7 177.821(106) 0 29 29 H 11 1.087572( 28) 8 111.786( 68) 7 58.861(107) 0 30 30 H 11 1.088024( 29) 8 113.213( 69) 7 297.612(108) 0 31 31 H 13 1.089182( 30) 12 107.659( 70) 7 176.415(109) 0 32 32 H 13 1.085298( 31) 12 113.649( 71) 7 58.071(110) 0 33 33 H 13 1.085460( 32) 12 112.823( 72) 7 294.359(111) 0 34 34 H 14 1.088420( 33) 12 108.535( 73) 7 160.613(112) 0 35 35 H 14 1.088290( 34) 12 112.341( 74) 7 42.746(113) 0 36 36 H 14 1.086586( 35) 12 114.294( 75) 7 279.074(114) 0 37 37 H 15 1.088061( 36) 12 109.819( 76) 7 184.071(115) 0 38 38 H 15 1.086553( 37) 12 113.400( 77) 7 64.192(116) 0 39 39 H 15 1.088347( 38) 12 111.196( 78) 7 302.523(117) 0 40 40 H 16 1.079137( 39) 3 109.006( 79) 2 124.678(118) 0 41 41 H 16 1.077681( 40) 3 108.816( 80) 2 365.221(119) 0 42 42 H 16 1.079343( 41) 3 109.038( 81) 2 245.517(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.366749 3 7 0 1.141910 0.000000 2.068182 4 6 0 2.319712 -0.006882 1.412888 5 6 0 2.373608 -0.002056 0.053637 6 6 0 1.198106 0.025460 -0.723010 7 6 0 1.271149 -0.069966 -2.238017 8 14 0 -0.371727 -0.373282 -3.208872 9 6 0 -1.316359 -1.827686 -2.446373 10 6 0 0.050685 -0.915185 -4.962291 11 6 0 -1.444467 1.175093 -3.213734 12 14 0 2.522322 1.266957 -2.941182 13 6 0 2.244128 1.651162 -4.759353 14 6 0 4.294552 0.628806 -2.780648 15 6 0 2.300221 2.861013 -1.961594 16 6 0 1.130605 0.005852 3.563368 17 1 0 -0.940573 0.001962 -0.497345 18 1 0 -0.911354 -0.008821 1.924976 19 1 0 3.203381 -0.025682 2.014978 20 1 0 3.331470 -0.035026 -0.413563 21 1 0 1.832024 -0.997953 -2.418339 22 1 0 -2.022326 -2.203662 -3.184418 23 1 0 -1.893432 -1.593996 -1.557426 24 1 0 -0.648242 -2.651449 -2.200756 25 1 0 -0.805592 -1.440698 -5.380278 26 1 0 0.889772 -1.608227 -4.988757 27 1 0 0.277047 -0.092597 -5.629248 28 1 0 -2.347695 1.002451 -3.795671 29 1 0 -0.930095 2.021103 -3.663734 30 1 0 -1.759693 1.481534 -2.218483 31 1 0 2.937325 2.443188 -5.039515 32 1 0 1.244382 2.011155 -4.980227 33 1 0 2.450398 0.803467 -5.405177 34 1 0 4.928427 1.192657 -3.462507 35 1 0 4.384055 -0.418791 -3.061551 36 1 0 4.725879 0.751344 -1.790895 37 1 0 2.932591 3.641783 -2.379185 38 1 0 2.562679 2.762526 -0.911825 39 1 0 1.272906 3.216249 -2.015729 40 1 0 1.706446 -0.833194 3.922458 41 1 0 0.111927 -0.083210 3.903604 42 1 0 1.552989 0.934787 3.915014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366749 0.000000 3 N 2.362485 1.340136 0.000000 4 C 2.716130 2.320181 1.347841 0.000000 5 C 2.374215 2.712616 2.361244 1.360327 0.000000 6 C 1.399589 2.408983 2.791873 2.412697 1.409165 7 C 2.574769 3.822964 4.308706 3.799022 2.543955 8 Si 3.251827 4.605847 5.502520 5.360854 4.280028 9 C 3.325354 4.428673 5.455706 5.606268 4.816517 10 C 5.046233 6.395067 7.173276 6.827621 5.602617 11 C 3.714218 4.944507 5.997401 6.080439 5.161308 12 Si 4.076499 5.150297 5.348313 4.541106 3.255988 13 C 5.514879 6.729902 7.110306 6.391509 5.090655 14 C 5.154665 6.003289 5.817706 4.678658 3.481549 15 C 4.162242 4.955227 5.076039 4.428581 3.501957 16 C 3.738435 2.470514 1.495240 2.457377 3.723349 17 H 1.063970 2.087948 3.304340 3.778693 3.359672 18 H 2.129830 1.068767 2.058271 3.271395 3.780600 19 H 3.784501 3.268411 2.062318 1.069457 2.129774 20 H 3.357224 3.777490 3.309752 2.088150 1.066237 21 H 3.193835 4.321934 4.647692 3.987275 2.719521 22 H 4.368803 5.446012 6.516004 6.694352 5.886961 23 H 2.924292 3.831019 4.989905 5.393726 4.830883 24 H 3.506241 4.491936 5.334665 5.372235 4.607944 25 H 5.627787 6.946004 7.832492 7.613833 6.457898 26 H 5.316557 6.615931 7.242262 6.752044 5.496117 27 H 5.636822 7.002093 7.746418 7.332905 6.057966 28 H 4.574243 5.759094 6.896885 7.066295 6.173890 29 H 4.286360 5.500518 6.421287 6.359722 5.369030 30 H 3.195799 4.259736 5.384212 5.660722 4.944466 31 H 6.324062 7.459040 7.727357 6.929488 5.677781 32 H 5.513247 6.773281 7.330437 6.789752 5.537866 33 H 5.988819 7.246309 7.629469 6.867296 5.518462 34 H 6.140096 7.002395 6.807985 5.658071 4.507517 35 H 5.363620 6.245411 6.082849 4.944875 3.730947 36 H 5.109379 5.733164 5.319946 4.077839 3.082708 37 H 5.246255 5.991218 6.020647 5.297942 4.416859 38 H 3.876893 4.403495 4.304716 3.623941 2.934413 39 H 4.003462 4.837945 5.199976 4.820767 3.981370 40 H 4.357964 3.183994 2.109799 2.712347 4.012937 41 H 3.906094 2.540685 2.106315 3.329235 4.465874 42 H 4.314271 3.127180 2.110355 2.781230 4.057255 6 7 8 9 10 6 C 0.000000 7 C 1.519766 0.000000 8 Si 2.966964 1.932253 0.000000 9 C 3.567445 3.134995 1.894472 0.000000 10 C 4.491425 3.102515 1.883234 3.005214 0.000000 11 C 3.809009 3.142733 1.883684 3.101925 3.108408 12 Si 2.866209 1.961438 3.337298 4.955514 3.867249 13 C 4.475392 3.204076 3.653090 5.489019 3.382087 14 C 3.766415 3.150189 4.791838 6.134200 5.015364 15 C 3.284677 3.118659 4.376719 5.941259 5.322055 16 C 4.286954 5.803583 6.947228 6.742884 8.642997 17 H 2.150679 2.815462 2.795849 2.699545 4.664708 18 H 3.385679 4.700806 5.174980 4.751947 7.012950 19 H 3.394160 4.671557 6.339623 6.601434 7.707982 20 H 2.156539 2.752231 4.652078 5.380359 5.677073 21 H 2.079271 1.099206 2.423153 3.256003 3.106720 22 H 4.625872 4.036745 2.464825 1.088327 3.019666 23 H 3.588383 3.577771 2.555974 1.085289 3.979131 24 H 3.571915 3.217064 2.506551 1.088712 3.336044 25 H 5.277743 4.008187 2.458175 3.003072 1.088158 26 H 4.578275 3.174628 2.506882 3.373261 1.088611 27 H 4.993341 3.534006 2.521490 3.959819 1.082923 28 H 4.792542 4.083185 2.478191 3.300596 3.284899 29 H 4.142425 3.354209 2.500352 4.055163 3.357078 30 H 3.620105 3.404928 2.519457 3.346553 4.068195 31 H 5.244284 4.115881 4.715250 6.561904 4.429145 32 H 4.697768 3.442600 3.381575 5.264457 3.160491 33 H 4.908790 3.490618 3.764689 5.464974 2.984716 34 H 4.773101 4.058235 5.532461 7.010874 5.521297 35 H 3.976985 3.238837 4.758280 5.904079 4.757868 36 H 3.756657 3.579054 5.409346 6.602249 5.890035 37 H 4.339256 4.069078 5.265704 6.926267 5.978610 38 H 3.064187 3.383762 4.870365 6.202566 6.020129 39 H 3.443523 3.293725 4.124699 5.686038 5.219655 40 H 4.751428 6.222817 7.442189 7.119577 9.038088 41 H 4.753645 6.250078 7.134800 6.738353 8.905056 42 H 4.739629 6.240893 7.494352 7.505442 9.191619 11 12 13 14 15 11 C 0.000000 12 Si 3.977202 0.000000 13 C 4.027570 1.879029 0.000000 14 C 5.781205 1.890452 3.027329 0.000000 15 C 4.293352 1.884127 3.048662 3.103378 0.000000 16 C 7.343516 6.770261 8.556557 7.116542 6.328123 17 H 3.001486 4.423143 5.570179 5.745688 4.562997 18 H 5.300208 6.090750 7.575808 7.046341 5.801343 19 H 7.098154 5.167039 7.044398 4.961556 4.996182 20 H 5.667003 2.956136 4.786589 2.640320 3.441935 21 H 4.011256 2.424808 3.559211 2.973492 3.914005 22 H 3.427939 5.723476 5.961771 6.934612 6.769832 23 H 3.257726 5.440470 6.156525 6.687919 6.131654 24 H 4.037638 5.094567 5.781408 5.960499 6.256026 25 H 3.456074 4.935139 4.387020 6.087067 6.311750 26 H 4.043050 3.889019 3.537022 4.633853 5.579175 27 H 3.225734 3.757039 2.768902 4.977478 5.125303 28 H 1.088245 4.951483 4.736492 6.729735 5.331155 29 H 1.087572 3.606937 3.378303 5.478619 3.746688 30 H 1.088024 4.347871 4.745037 6.139792 4.295562 31 H 4.913415 2.441054 1.089182 3.199458 3.170817 32 H 3.324065 2.518861 1.085298 4.006566 3.308957 33 H 4.484474 2.508240 1.085460 3.212408 4.014264 34 H 6.377773 2.463056 3.016206 1.088420 3.455954 35 H 6.044443 2.514416 3.427320 1.088290 4.038487 36 H 6.346433 2.538638 3.972468 1.086586 3.219264 37 H 5.093100 2.474663 3.178325 3.330787 1.088061 38 H 4.886302 2.521239 4.017472 3.323349 1.086553 39 H 3.603561 2.493439 3.304579 4.050963 1.088347 40 H 8.055228 7.223977 9.046268 7.332623 6.972933 41 H 7.393388 7.381331 9.088517 7.917104 6.917920 42 H 7.737023 6.932342 8.731295 7.241663 6.229223 16 17 18 19 20 16 C 0.000000 17 H 4.558419 0.000000 18 H 2.618042 2.422521 0.000000 19 H 2.587452 4.846120 4.115754 0.000000 20 H 4.545488 4.273024 4.844689 2.431935 0.000000 21 H 6.105771 3.518144 5.231529 4.741332 2.682293 22 H 7.768883 3.640787 5.670757 7.686698 6.406539 23 H 6.158478 2.139812 3.950238 6.418659 5.571213 24 H 6.591712 3.166647 4.906564 6.285067 5.087026 25 H 9.264458 5.093381 7.445012 8.530179 6.615093 26 H 8.706440 5.110348 7.321329 7.543841 5.419340 27 H 9.232683 5.275222 7.647589 8.185481 6.044516 28 H 8.200441 3.722892 5.984275 8.101552 6.690884 29 H 7.780664 3.755404 5.945975 7.315923 5.740402 30 H 6.630329 2.412967 4.484316 6.695222 5.610493 31 H 9.122195 6.452053 8.326393 7.478769 5.262730 32 H 8.776514 5.376534 7.510615 7.544486 5.421919 33 H 9.100156 6.018963 8.105081 7.504211 5.137662 34 H 8.074334 6.682447 8.035644 5.870517 3.654249 35 H 7.392889 5.924850 7.285251 5.226822 2.875248 36 H 6.492294 5.860334 6.794406 4.172103 2.111823 37 H 7.195907 5.638352 6.828515 5.729947 4.188281 38 H 5.447700 4.479428 5.272258 4.092772 2.943740 39 H 6.438418 4.187675 5.540869 5.521182 4.168382 40 H 1.079137 5.219085 3.394467 2.555654 4.698814 41 H 1.077681 4.525854 2.228813 3.623162 5.385695 42 H 1.079343 5.153340 3.305092 2.693777 4.779133 21 22 23 24 25 21 H 0.000000 22 H 4.110550 0.000000 23 H 3.869814 1.742242 0.000000 24 H 2.988831 1.748202 1.755727 0.000000 25 H 3.990754 2.623806 3.977574 3.405883 0.000000 26 H 2.804874 3.477138 4.418196 3.350634 1.748031 27 H 3.680700 3.964959 4.852310 4.377035 1.746846 28 H 4.834119 3.280039 3.457981 4.333922 3.295155 29 H 4.277266 4.389914 4.293425 4.904333 3.866018 30 H 4.369007 3.818726 3.148614 4.279858 4.409841 31 H 4.464718 7.045050 7.194444 6.846179 5.404639 32 H 3.995412 5.626810 5.878653 5.748683 4.034566 33 H 3.542414 5.829224 6.278684 5.639710 3.954537 34 H 3.934053 7.741142 7.611343 6.889732 6.594800 35 H 2.694812 6.651509 6.561276 5.572229 5.775225 36 H 3.439204 7.497481 7.026408 6.374022 6.948805 37 H 4.768640 7.705116 7.167926 7.242856 6.986572 38 H 4.116387 7.130916 6.265222 6.425144 6.998530 39 H 4.270152 6.449792 5.777040 6.176967 6.109623 40 H 6.344180 8.141843 6.600535 6.807669 9.655066 41 H 6.615319 7.700091 6.010556 6.666102 9.427358 42 H 6.627571 8.546032 6.944073 7.423553 9.879690 26 27 28 29 30 26 H 0.000000 27 H 1.755789 0.000000 28 H 4.326695 3.383846 0.000000 29 H 4.270789 3.128605 1.750614 0.000000 30 H 4.923485 4.273115 1.750082 1.751604 0.000000 31 H 4.539715 3.722240 5.617323 4.126484 5.562821 32 H 3.636722 2.404733 3.914547 2.541969 4.114875 33 H 2.902624 2.361481 5.064761 3.992868 5.323500 34 H 5.146371 5.289800 7.286229 5.920228 6.808964 35 H 4.164000 4.854583 6.919199 5.878426 6.485956 36 H 5.523551 5.936101 7.356469 6.091786 6.540539 37 H 6.208509 5.617865 6.070743 4.381439 5.168174 38 H 6.206728 5.969080 5.960386 4.508013 4.693739 39 H 5.679899 4.999771 4.601939 2.999585 3.499571 40 H 8.982059 9.686421 8.909274 8.523419 7.421808 41 H 9.055650 9.534286 8.155196 7.923291 6.590245 42 H 9.283529 9.683825 8.641445 8.048802 6.992323 31 32 33 34 35 31 H 0.000000 32 H 1.748206 0.000000 33 H 1.749140 1.758853 0.000000 34 H 2.831125 4.067628 3.172707 0.000000 35 H 3.767796 4.409478 3.274985 1.747533 0.000000 36 H 4.076125 4.886694 4.271249 1.740709 1.760859 37 H 2.917878 3.503486 4.176742 3.339935 4.365848 38 H 4.156942 4.342161 4.903135 3.816704 4.249648 39 H 3.537117 3.200205 4.323929 4.421642 4.897602 40 H 9.621159 9.357437 9.499310 8.308004 7.491175 41 H 9.713132 9.197351 9.638882 8.893036 8.177840 42 H 9.185600 8.965440 9.364216 8.117136 7.649808 36 37 38 39 40 36 H 0.000000 37 H 3.452043 0.000000 38 H 3.081729 1.750164 0.000000 39 H 4.248450 1.751494 1.757265 0.000000 40 H 6.653580 7.825570 6.085444 7.200556 0.000000 41 H 7.376473 7.829761 6.106779 6.875522 1.762193 42 H 6.531331 6.989139 5.259133 6.360600 1.774644 41 42 41 H 0.000000 42 H 1.764400 0.000000 Interatomic angles: C1-C2-N3=121.5609 C2-N3-C4=119.3485 N3-C4-C5=121.3591 C2-C1-C6=121.1036 C1-C6-C7=123.7087 C6-C7-Si8=118.0256 C7-Si8-C9=110.0131 C7-Si8-C10=108.8004 C9-Si8-C10=105.4071 C7-Si8-C11=110.8834 C9-Si8-C11=110.3729 C10-Si8-C11=111.2147 C6-C7-Si12=110.196 Si8-C7-Si12=117.984 C7-Si12-C13=113.0673 C7-Si12-C14=109.7225 C13-Si12-C14=106.857 C7-Si12-C15=108.366 C13-Si12-C15=108.2181 C14-Si12-C15=110.6068 C2-N3-C16=121.1274 C4-N3-C16=119.5241 C2-C1-H17=117.8684 C6-C1-H17=121.0142 C1-C2-H18=121.4873 N3-C2-H18=116.9496 N3-C4-H19=116.642 C5-C4-H19=121.9964 C4-C5-H20=118.2496 C6-C7-H21=103.9496 Si8-C7-H21=102.6438 Si12-C7-H21=101.0193 Si8-C9-H22=108.4039 Si8-C9-H23=115.4355 H22-C9-H23=106.5549 Si8-C9-H24=111.4498 H22-C9-H24=106.8386 H23-C9-H24=107.7245 Si8-C10-H25=108.6694 Si8-C10-H26=112.2541 H25-C10-H26=106.8426 Si8-C10-H27=113.6871 H25-C10-H27=107.1425 H26-C10-H27=107.9083 Si8-C11-H28=110.0992 Si8-C11-H29=111.7862 H28-C11-H29=107.139 Si8-C11-H30=113.2128 H28-C11-H30=107.0596 H29-C11-H30=107.2427 Si12-C13-H31=107.659 Si12-C13-H32=113.6486 H31-C13-H32=107.0207 Si12-C13-H33=112.8234 H31-C13-H33=107.092 H32-C13-H33=108.2405 Si12-C14-H34=108.5353 Si12-C14-H35=112.3413 H34-C14-H35=106.8028 Si12-C14-H36=114.2937 H34-C14-H36=106.322 H35-C14-H36=108.1208 Si12-C15-H37=109.8192 Si12-C15-H38=113.4004 H37-C15-H38=107.1849 Si12-C15-H39=111.1958 H37-C15-H39=107.1749 H38-C15-H39=107.7971 N3-C16-H40=109.006 N3-C16-H41=108.8155 H40-C16-H41=109.5778 N3-C16-H42=109.0379 H40-C16-H42=110.6058 H41-C16-H42=109.7659 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.557820 -1.137674 0.339613 2 6 0 2.919550 -1.148929 0.456103 3 7 0 3.670089 -0.132009 0.010537 4 6 0 3.071010 0.925167 -0.572694 5 6 0 1.718840 0.986776 -0.708089 6 6 0 0.889842 -0.047372 -0.229503 7 6 0 -0.609358 -0.011922 -0.476141 8 14 0 -1.628956 -1.610199 -0.102601 9 6 0 -0.806293 -3.109384 -0.917889 10 6 0 -3.317427 -1.458476 -0.922734 11 6 0 -1.794904 -1.882219 1.753936 12 14 0 -1.350493 1.709058 0.103673 13 6 0 -3.202505 1.645766 0.414794 14 6 0 -1.063950 3.011110 -1.236612 15 6 0 -0.500426 2.211084 1.708444 16 6 0 5.158847 -0.151842 0.148201 17 1 0 1.019589 -1.975085 0.715225 18 1 0 3.435119 -1.973659 0.899127 19 1 0 3.712250 1.703263 -0.929227 20 1 0 1.299105 1.833821 -1.201242 21 1 0 -0.696178 0.079131 -1.568124 22 1 0 -1.546249 -3.902798 -1.003997 23 1 0 0.036285 -3.529590 -0.378128 24 1 0 -0.471459 -2.879434 -1.927990 25 1 0 -3.734434 -2.455656 -1.048533 26 1 0 -3.255441 -1.015024 -1.914995 27 1 0 -4.031482 -0.884383 -0.345445 28 1 0 -2.403034 -2.763147 1.949944 29 1 0 -2.281467 -1.041551 2.243167 30 1 0 -0.839851 -2.036431 2.251821 31 1 0 -3.507836 2.621180 0.791171 32 1 0 -3.493984 0.912329 1.159766 33 1 0 -3.775002 1.458780 -0.488259 34 1 0 -1.755601 3.835215 -1.071907 35 1 0 -1.263621 2.627631 -2.235336 36 1 0 -0.067217 3.443760 -1.233749 37 1 0 -0.944616 3.128146 2.089978 38 1 0 0.564525 2.393692 1.593850 39 1 0 -0.626681 1.449468 2.475581 40 1 0 5.603670 -0.012267 -0.825035 41 1 0 5.458201 -1.106587 0.548510 42 1 0 5.460794 0.636722 0.820492 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5541648 0.3058664 0.2304143 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1420.1361764668 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -1133.66330201 A.U. after 8 cycles Convg = 0.9534D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000663363 0.010649398 -0.000691959 2 6 0.000006832 -0.000012004 0.000010269 3 7 -0.000003549 0.000018888 -0.000000592 4 6 0.000000894 0.000001067 -0.000015261 5 6 0.000007975 -0.000055700 0.000030979 6 6 -0.001297420 -0.014099490 0.000837741 7 6 0.007054211 -0.000947458 0.000435566 8 14 0.000021084 0.000014692 -0.000031848 9 6 -0.000007970 -0.000029172 -0.000021240 10 6 0.000010132 -0.000026467 0.000035146 11 6 0.000004645 0.000007356 -0.000019341 12 14 -0.005104894 0.004501873 -0.000522666 13 6 -0.000032242 -0.000032754 0.000005778 14 6 -0.000008169 -0.000022930 -0.000020695 15 6 0.000002750 0.000018092 0.000000758 16 6 -0.000006101 -0.000004874 -0.000000951 17 1 0.000032711 0.000019383 0.000040845 18 1 0.000001249 -0.000007263 0.000003592 19 1 -0.000000326 -0.000000724 -0.000001652 20 1 -0.000000547 0.000005694 0.000003321 21 1 -0.000023956 -0.000012712 -0.000024829 22 1 -0.000009238 0.000000112 0.000013317 23 1 0.000001264 -0.000014733 -0.000020238 24 1 -0.000010535 -0.000000094 0.000008985 25 1 0.000004898 0.000008460 -0.000017509 26 1 0.000004345 0.000007325 -0.000000970 27 1 0.000038512 0.000056249 -0.000005217 28 1 0.000004098 -0.000002901 -0.000003972 29 1 -0.000004721 -0.000005540 -0.000001785 30 1 0.000001235 0.000002583 -0.000006430 31 1 -0.000014481 0.000002658 -0.000007401 32 1 -0.000021683 -0.000014002 -0.000003452 33 1 -0.000011490 -0.000033036 -0.000019134 34 1 0.000004843 -0.000008263 0.000001113 35 1 0.000004372 -0.000000928 0.000004999 36 1 -0.000002563 0.000007041 0.000008973 37 1 0.000004134 0.000000902 0.000003674 38 1 -0.000005324 0.000008254 -0.000011684 39 1 0.000017965 0.000000218 0.000003113 40 1 -0.000002165 -0.000000952 0.000000333 41 1 -0.000001262 0.000004043 0.000000660 42 1 0.000003849 -0.000002291 -0.000000333 ------------------------------------------------------------------- Cartesian Forces: Max 0.014099490 RMS 0.001810435 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000030( 1) 3 N 2 0.000008( 2) 1 0.000126( 42) 4 C 3 -0.000001( 3) 2 0.000074( 43) 1 -0.000213( 82) 0 5 C 4 -0.000034( 4) 3 0.000029( 44) 2 -0.000110( 83) 0 6 C 1 0.000020( 5) 2 0.000060( 45) 3 -0.000237( 84) 0 7 C 6 0.000090( 6) 1 0.000165( 46) 2 -0.000147( 85) 0 8 Si 7 -0.000016( 7) 6 0.000789( 47) 1 0.000030( 86) 0 9 C 8 0.000039( 8) 7 0.000102( 48) 6 -0.000079( 87) 0 10 C 8 -0.000011( 9) 7 -0.000286( 49) 6 -0.000184( 88) 0 11 C 8 -0.000002( 10) 7 0.000060( 50) 6 0.000111( 89) 0 12 Si 7 -0.000079( 11) 6 0.000733( 51) 1 -0.023748( 90) 0 13 C 12 0.000019( 12) 7 -0.000452( 52) 6 -0.000039( 91) 0 14 C 12 0.000007( 13) 7 -0.000081( 53) 6 0.000017( 92) 0 15 C 12 0.000019( 14) 7 0.000111( 54) 6 0.000004( 93) 0 16 C 3 0.000000( 15) 2 -0.000014( 55) 1 -0.000003( 94) 0 17 H 1 -0.000048( 16) 2 -0.000042( 56) 3 0.000035( 95) 0 18 H 2 0.000001( 17) 1 0.000007( 57) 6 0.000013( 96) 0 19 H 4 -0.000001( 18) 3 0.000002( 58) 2 0.000001( 97) 0 20 H 5 -0.000002( 19) 4 -0.000005( 59) 3 -0.000010( 98) 0 21 H 7 0.000003( 20) 6 0.000051( 60) 1 0.000055( 99) 0 22 H 9 -0.000003( 21) 8 0.000024( 61) 7 -0.000022( 100) 0 23 H 9 -0.000020( 22) 8 0.000026( 62) 7 0.000014( 101) 0 24 H 9 -0.000004( 23) 8 0.000023( 63) 7 0.000013( 102) 0 25 H 10 -0.000001( 24) 8 0.000033( 64) 7 0.000023( 103) 0 26 H 10 -0.000001( 25) 8 0.000001( 65) 7 -0.000016( 104) 0 27 H 10 0.000054( 26) 8 -0.000054( 66) 7 0.000061( 105) 0 28 H 11 -0.000001( 27) 8 -0.000010( 67) 7 -0.000008( 106) 0 29 H 11 -0.000006( 28) 8 0.000001( 68) 7 0.000009( 107) 0 30 H 11 -0.000006( 29) 8 0.000008( 69) 7 0.000004( 108) 0 31 H 13 -0.000005( 30) 12 0.000025( 70) 7 -0.000019( 109) 0 32 H 13 0.000016( 31) 12 -0.000006( 71) 7 -0.000038( 110) 0 33 H 13 0.000035( 32) 12 0.000000( 72) 7 0.000036( 111) 0 34 H 14 -0.000002( 33) 12 0.000018( 73) 7 -0.000008( 112) 0 35 H 14 0.000000( 34) 12 0.000011( 74) 7 -0.000008( 113) 0 36 H 14 0.000008( 35) 12 -0.000016( 75) 7 -0.000006( 114) 0 37 H 15 0.000002( 36) 12 0.000004( 76) 7 -0.000010( 115) 0 38 H 15 -0.000013( 37) 12 0.000015( 77) 7 -0.000001( 116) 0 39 H 15 -0.000017( 38) 12 0.000013( 78) 7 -0.000003( 117) 0 40 H 16 0.000000( 39) 3 0.000001( 79) 2 -0.000004( 118) 0 41 H 16 0.000001( 40) 3 0.000001( 80) 2 -0.000008( 119) 0 42 H 16 -0.000001( 41) 3 0.000000( 81) 2 -0.000009( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.023748151 RMS 0.002171311 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 20 out of a maximum of 130 on scan point 5 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 2 3 4 6 5 7 8 10 9 11 13 12 15 17 16 14 18 20 19 Trust test=-4.98D-01 RLast= 4.16D-02 DXMaxT set to 5.00D-02 Eigenvalues --- 0.00054 0.00089 0.00219 0.00260 0.00353 Eigenvalues --- 0.00485 0.00661 0.01253 0.03103 0.03606 Eigenvalues --- 0.04123 0.06192 0.07614 0.07683 0.07755 Eigenvalues --- 0.07818 0.07866 0.08004 0.08104 0.08130 Eigenvalues --- 0.08189 0.08413 0.08584 0.08786 0.09191 Eigenvalues --- 0.09797 0.10389 0.12105 0.12322 0.15650 Eigenvalues --- 0.16777 0.17335 0.17778 0.18323 0.18474 Eigenvalues --- 0.18640 0.19085 0.19535 0.19824 0.20026 Eigenvalues --- 0.20349 0.20521 0.20926 0.21764 0.22220 Eigenvalues --- 0.23035 0.24101 0.24294 0.26040 0.28243 Eigenvalues --- 0.29722 0.30003 0.30184 0.30309 0.31070 Eigenvalues --- 0.31120 0.31384 0.31686 0.31912 0.32327 Eigenvalues --- 0.32469 0.32618 0.32843 0.33411 0.33628 Eigenvalues --- 0.33732 0.34012 0.34120 0.34377 0.34960 Eigenvalues --- 0.35111 0.35155 0.35646 0.36398 0.37334 Eigenvalues --- 0.37641 0.38277 0.38312 0.38348 0.38397 Eigenvalues --- 0.38413 0.38474 0.38510 0.38520 0.38561 Eigenvalues --- 0.38608 0.38750 0.38850 0.39036 0.39175 Eigenvalues --- 0.39292 0.39437 0.39501 0.39755 0.40306 Eigenvalues --- 0.40704 0.40930 0.41157 0.41247 0.41318 Eigenvalues --- 0.41621 0.43691 0.44552 0.44644 0.47250 Eigenvalues --- 0.47990 0.48405 0.49199 0.51828 0.56213 Eigenvalues --- 0.57991 0.59742 0.61764 0.73180 0.76507 Eigenvalues --- 0.81692 2.06419 3.45624 24.159011000.00000 RFO step: Lambda=-2.77458032D-07. Quartic linear search produced a step of -0.69158. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.58278 0.00003 0.00002 0.00003 0.00005 2.58283 r2 2.53249 0.00001 -0.00003 -0.00004 -0.00007 2.53242 r3 2.54705 0.00000 0.00006 0.00000 0.00006 2.54711 r4 2.57065 -0.00003 -0.00006 0.00000 -0.00007 2.57058 r5 2.64484 0.00002 -0.00002 -0.00001 -0.00003 2.64481 r6 2.87194 0.00009 -0.00020 0.00009 -0.00011 2.87183 r7 3.65143 -0.00002 0.00005 -0.00001 0.00004 3.65147 r8 3.58003 0.00004 -0.00020 0.00014 -0.00005 3.57998 r9 3.55880 -0.00001 0.00007 -0.00002 0.00004 3.55884 r10 3.55965 0.00000 -0.00005 0.00000 -0.00005 3.55959 r11 3.70658 -0.00008 -0.00021 -0.00002 -0.00022 3.70636 r12 3.55085 0.00002 0.00002 0.00003 0.00004 3.55089 r13 3.57244 0.00001 0.00009 0.00002 0.00011 3.57255 r14 3.56048 0.00002 -0.00003 0.00001 -0.00002 3.56047 r15 2.82559 0.00000 0.00000 0.00001 0.00000 2.82560 r16 2.01061 -0.00005 -0.00002 0.00001 -0.00001 2.01060 r17 2.01968 0.00000 0.00000 0.00000 -0.00001 2.01967 r18 2.02098 0.00000 0.00001 0.00000 0.00001 2.02099 r19 2.01490 0.00000 0.00006 -0.00004 0.00002 2.01492 r20 2.07720 0.00000 0.00006 -0.00003 0.00003 2.07723 r21 2.05664 0.00000 0.00006 -0.00003 0.00003 2.05667 r22 2.05090 -0.00002 -0.00014 0.00007 -0.00007 2.05083 r23 2.05737 0.00000 0.00001 -0.00002 -0.00001 2.05736 r24 2.05632 0.00000 -0.00002 0.00000 -0.00002 2.05630 r25 2.05718 0.00000 -0.00001 0.00001 0.00000 2.05718 r26 2.04643 0.00005 0.00007 -0.00002 0.00004 2.04647 r27 2.05648 0.00000 -0.00001 0.00000 -0.00001 2.05648 r28 2.05521 -0.00001 -0.00001 -0.00002 -0.00003 2.05518 r29 2.05607 -0.00001 0.00000 0.00002 0.00002 2.05609 r30 2.05826 -0.00001 -0.00001 0.00000 -0.00002 2.05824 r31 2.05092 0.00002 0.00000 -0.00001 -0.00001 2.05090 r32 2.05122 0.00004 0.00005 0.00001 0.00006 2.05128 r33 2.05682 0.00000 -0.00004 0.00002 -0.00002 2.05680 r34 2.05657 0.00000 0.00000 -0.00002 -0.00002 2.05655 r35 2.05335 0.00001 0.00009 -0.00001 0.00008 2.05343 r36 2.05614 0.00000 0.00001 0.00000 0.00001 2.05614 r37 2.05329 -0.00001 0.00001 0.00000 0.00001 2.05329 r38 2.05668 -0.00002 -0.00004 -0.00001 -0.00005 2.05663 r39 2.03927 0.00000 0.00003 0.00002 0.00006 2.03933 r40 2.03652 0.00000 -0.00001 0.00000 -0.00001 2.03651 r41 2.03966 0.00000 -0.00002 -0.00002 -0.00004 2.03962 a1 2.12164 0.00013 0.00001 -0.00001 0.00001 2.12164 a2 2.08302 0.00007 0.00002 -0.00002 0.00000 2.08302 a3 2.11812 0.00003 0.00000 0.00000 0.00000 2.11812 a4 2.11366 0.00006 -0.00003 0.00005 0.00002 2.11368 a5 2.15912 0.00016 0.00020 -0.00007 0.00013 2.15925 a6 2.05993 0.00079 0.00095 0.00002 0.00097 2.06091 a7 1.92009 0.00010 0.00067 -0.00015 0.00053 1.92062 a8 1.89893 -0.00029 -0.00052 -0.00019 -0.00070 1.89822 a9 1.93528 0.00006 0.00012 0.00008 0.00020 1.93548 a10 1.92328 0.00073 0.00055 0.00009 0.00064 1.92392 a11 1.97340 -0.00045 -0.00079 0.00010 -0.00069 1.97270 a12 1.91502 -0.00008 -0.00047 0.00009 -0.00037 1.91464 a13 1.89134 0.00011 0.00037 0.00005 0.00042 1.89176 a14 2.11407 -0.00001 0.00009 0.00005 0.00014 2.11421 a15 2.05719 -0.00004 0.00004 -0.00005 -0.00001 2.05718 a16 2.12035 0.00001 0.00000 -0.00002 -0.00002 2.12033 a17 2.03579 0.00000 -0.00003 0.00000 -0.00003 2.03576 a18 2.06384 -0.00001 0.00006 -0.00004 0.00002 2.06387 a19 1.81426 0.00005 -0.00013 -0.00002 -0.00015 1.81412 a20 1.89201 0.00002 -0.00022 0.00009 -0.00013 1.89188 a21 2.01473 0.00003 0.00100 -0.00058 0.00042 2.01515 a22 1.94517 0.00002 -0.00065 0.00043 -0.00021 1.94495 a23 1.89664 0.00003 0.00031 0.00003 0.00034 1.89698 a24 1.95920 0.00000 0.00009 -0.00014 -0.00005 1.95916 a25 1.98421 -0.00005 -0.00037 0.00012 -0.00025 1.98396 a26 1.92159 -0.00001 -0.00003 0.00005 0.00002 1.92161 a27 1.95104 0.00000 -0.00005 0.00014 0.00009 1.95113 a28 1.97594 0.00001 0.00004 -0.00020 -0.00015 1.97578 a29 1.87900 0.00002 0.00029 -0.00002 0.00027 1.87927 a30 1.98354 -0.00001 -0.00016 0.00014 -0.00002 1.98352 a31 1.96914 0.00000 -0.00007 -0.00011 -0.00019 1.96895 a32 1.89430 0.00002 0.00053 -0.00022 0.00031 1.89461 a33 1.96073 0.00001 0.00032 0.00007 0.00039 1.96112 a34 1.99480 -0.00002 -0.00096 0.00022 -0.00074 1.99406 a35 1.91671 0.00000 0.00005 -0.00003 0.00002 1.91673 a36 1.97921 0.00002 -0.00006 -0.00008 -0.00014 1.97907 a37 1.94073 0.00001 0.00004 0.00013 0.00017 1.94091 a38 1.90251 0.00000 0.00006 0.00003 0.00009 1.90260 a39 1.89919 0.00000 -0.00001 0.00000 -0.00001 1.89918 a40 1.90307 0.00000 -0.00005 -0.00004 -0.00008 1.90299 d1 -0.00586 -0.00021 -0.00007 -0.00004 -0.00011 -0.00597 d2 0.01014 -0.00011 0.00003 -0.00004 -0.00001 0.01013 d3 -0.02125 -0.00024 -0.00003 0.00014 0.00011 -0.02113 d4 3.06483 -0.00015 -0.00074 0.00018 -0.00056 3.06427 d6 5.41785 -0.00008 -0.00006 0.00103 0.00097 5.41882 d7 3.41065 -0.00018 0.00062 0.00070 0.00132 3.41197 d8 1.27058 0.00011 0.00085 0.00068 0.00153 1.27211 d10 3.49751 -0.00004 -0.00148 0.00010 -0.00138 3.49613 d11 1.41750 0.00002 -0.00166 0.00036 -0.00129 1.41620 d12 5.59124 0.00000 -0.00140 0.00030 -0.00110 5.59014 d13 3.13702 0.00000 0.00085 0.00068 0.00154 3.13856 d14 3.14368 0.00003 0.00036 0.00003 0.00039 3.14407 d15 3.13002 0.00001 0.00005 0.00005 0.00010 3.13012 d16 3.16157 0.00000 0.00004 -0.00001 0.00002 3.16159 d17 3.17047 -0.00001 -0.00011 -0.00002 -0.00013 3.17034 d18 4.23296 0.00006 -0.00024 -0.00008 -0.00031 4.23265 d19 3.48853 -0.00002 -0.01091 0.00540 -0.00551 3.48302 d20 1.40475 0.00001 -0.01147 0.00581 -0.00567 1.39909 d21 5.53590 0.00001 -0.01143 0.00574 -0.00569 5.53021 d22 2.76718 0.00002 -0.00219 0.00202 -0.00017 2.76702 d23 0.70856 -0.00002 -0.00252 0.00209 -0.00043 0.70813 d24 4.84775 0.00006 -0.00212 0.00207 -0.00005 4.84770 d25 3.10356 -0.00001 -0.00065 0.00009 -0.00056 3.10300 d26 1.02732 0.00001 -0.00059 -0.00006 -0.00065 1.02666 d27 5.19431 0.00000 -0.00059 -0.00001 -0.00060 5.19372 d28 3.07902 -0.00002 -0.00144 0.00003 -0.00141 3.07761 d29 1.01353 -0.00004 -0.00149 -0.00005 -0.00154 1.01199 d30 5.13754 0.00004 -0.00118 -0.00008 -0.00126 5.13628 d31 2.80323 -0.00001 -0.00487 0.00019 -0.00467 2.79856 d32 0.74605 -0.00001 -0.00541 0.00030 -0.00511 0.74095 d33 4.87075 -0.00001 -0.00504 0.00009 -0.00495 4.86580 d34 3.21264 -0.00001 -0.00121 -0.00034 -0.00155 3.21109 d35 1.12036 0.00000 -0.00119 -0.00023 -0.00142 1.11894 d36 5.28001 0.00000 -0.00113 -0.00026 -0.00139 5.27862 d37 2.17605 0.00000 -0.01033 -0.00773 -0.01805 2.15799 d38 6.37431 -0.00001 -0.01058 -0.00792 -0.01850 6.35581 d39 4.28508 -0.00001 -0.01028 -0.00771 -0.01799 4.26709 d5 6.20191 0.00003 -0.00099 0.00014 -0.00086 6.20106 d9 2.35619 -0.02375 0.00000 0.00000 0.00000 2.35619 Item Value Threshold Converged? Maximum Force 0.000789 0.002500 YES RMS Force 0.000122 0.001667 YES Maximum Displacement 0.018502 0.010000 NO RMS Displacement 0.003150 0.006667 YES Predicted change in Energy=-2.966060D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.366774( 1) 3 3 N 2 1.340099( 2) 1 121.561( 42) 4 4 C 3 1.347872( 3) 2 119.348( 43) 1 -0.342( 82) 0 5 5 C 4 1.360293( 4) 3 121.359( 44) 2 0.580( 83) 0 6 6 C 1 1.399573( 5) 2 121.105( 45) 3 -1.211( 84) 0 7 7 C 6 1.519708( 6) 1 123.716( 46) 2 175.570( 85) 0 8 8 Si 7 1.932274( 7) 6 118.081( 47) 1 355.294( 86) 0 9 9 C 8 1.894445( 8) 7 110.043( 48) 6 310.475( 87) 0 10 10 C 8 1.883257( 9) 7 108.760( 49) 6 195.491( 88) 0 11 11 C 8 1.883656( 10) 7 110.895( 50) 6 72.887( 89) 0 12 12 Si 7 1.961320( 11) 6 110.233( 51) 1 135.000( 90) 0 13 13 C 12 1.879052( 12) 7 113.028( 52) 6 200.313( 91) 0 14 14 C 12 1.890511( 13) 7 109.701( 53) 6 81.143( 92) 0 15 15 C 12 1.884118( 14) 7 108.390( 54) 6 320.291( 93) 0 16 16 C 3 1.495242( 15) 2 121.135( 55) 1 179.826( 94) 0 17 17 H 1 1.063962( 16) 2 117.868( 56) 3 180.142( 95) 0 18 18 H 2 1.068763( 17) 1 121.486( 57) 6 179.343( 96) 0 19 19 H 4 1.069461( 18) 3 116.640( 58) 2 181.146( 97) 0 20 20 H 5 1.066248( 19) 4 118.251( 59) 3 181.647( 98) 0 21 21 H 7 1.099225( 20) 6 103.941( 60) 1 242.513( 99) 0 22 22 H 9 1.088342( 21) 8 108.397( 61) 7 199.562(100) 0 23 23 H 9 1.085252( 22) 8 115.460( 62) 7 80.162(101) 0 24 24 H 9 1.088708( 23) 8 111.438( 63) 7 316.858(102) 0 25 25 H 10 1.088149( 24) 8 108.689( 64) 7 158.538(103) 0 26 26 H 10 1.088612( 25) 8 112.251( 65) 7 40.573(104) 0 27 27 H 10 1.082946( 26) 8 113.673( 66) 7 277.753(105) 0 28 28 H 11 1.088240( 27) 8 110.100( 67) 7 177.789(106) 0 29 29 H 11 1.087555( 28) 8 111.792( 68) 7 58.823(107) 0 30 30 H 11 1.088035( 29) 8 113.204( 69) 7 297.578(108) 0 31 31 H 13 1.089174( 30) 12 107.674( 70) 7 176.334(109) 0 32 32 H 13 1.085290( 31) 12 113.647( 71) 7 57.983(110) 0 33 33 H 13 1.085491( 32) 12 112.813( 72) 7 294.287(111) 0 34 34 H 14 1.088410( 33) 12 108.553( 73) 7 160.345(112) 0 35 35 H 14 1.088281( 34) 12 112.364( 74) 7 42.453(113) 0 36 36 H 14 1.086628( 35) 12 114.251( 75) 7 278.790(114) 0 37 37 H 15 1.088065( 36) 12 109.820( 76) 7 183.982(115) 0 38 38 H 15 1.086556( 37) 12 113.392( 77) 7 64.111(116) 0 39 39 H 15 1.088320( 38) 12 111.206( 78) 7 302.443(117) 0 40 40 H 16 1.079167( 39) 3 109.011( 79) 2 123.644(118) 0 41 41 H 16 1.077675( 40) 3 108.815( 80) 2 364.161(119) 0 42 42 H 16 1.079320( 41) 3 109.033( 81) 2 244.486(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.366774 3 7 0 1.141874 0.000000 2.068193 4 6 0 2.319706 -0.007012 1.412893 5 6 0 2.373614 -0.002327 0.053676 6 6 0 1.198081 0.025323 -0.723024 7 6 0 1.271323 -0.070801 -2.237920 8 14 0 -0.370236 -0.376298 -3.210359 9 6 0 -1.315583 -1.830234 -2.447921 10 6 0 0.055877 -0.920550 -4.962179 11 6 0 -1.443728 1.171505 -3.219382 12 14 0 2.522028 1.265539 -2.942693 13 6 0 2.243771 1.645390 -4.761793 14 6 0 4.294359 0.628116 -2.779703 15 6 0 2.299202 2.861430 -1.966282 16 6 0 1.130762 0.003886 3.563389 17 1 0 -0.940571 0.002330 -0.497329 18 1 0 -0.911362 -0.008807 1.924982 19 1 0 3.203357 -0.025829 2.015018 20 1 0 3.331482 -0.035273 -0.413537 21 1 0 1.832697 -0.998636 -2.417578 22 1 0 -2.024239 -2.203433 -3.184818 23 1 0 -1.889785 -1.597514 -1.556907 24 1 0 -0.648238 -2.655665 -2.205844 25 1 0 -0.799005 -1.447442 -5.381262 26 1 0 0.895737 -1.612752 -4.985994 27 1 0 0.282892 -0.098615 -5.629757 28 1 0 -2.345828 0.997582 -3.802677 29 1 0 -0.929033 2.017193 -3.669578 30 1 0 -1.760840 1.479077 -2.225068 31 1 0 2.935263 2.438321 -5.043570 32 1 0 1.243303 2.002629 -4.983825 33 1 0 2.452063 0.796632 -5.405621 34 1 0 4.928002 1.187464 -3.465460 35 1 0 4.383817 -0.421303 -3.053698 36 1 0 4.725968 0.757298 -1.790872 37 1 0 2.932678 3.641134 -2.384197 38 1 0 2.560045 2.764534 -0.915960 39 1 0 1.272206 3.217183 -2.022483 40 1 0 1.692064 -0.845484 3.921318 41 1 0 0.110691 -0.067628 3.903569 42 1 0 1.569074 0.924921 3.916248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366774 0.000000 3 N 2.362477 1.340099 0.000000 4 C 2.716128 2.320175 1.347872 0.000000 5 C 2.374222 2.712614 2.361243 1.360293 0.000000 6 C 1.399573 2.409003 2.791898 2.412722 1.409222 7 C 2.574793 3.822969 4.308640 3.798896 2.543845 8 Si 3.253472 4.607474 5.503743 5.361587 4.280478 9 C 3.327587 4.430848 5.457485 5.607616 4.817615 10 C 5.047153 6.395794 7.173071 6.826494 5.601236 11 C 3.717687 4.948696 6.001351 6.083610 5.163612 12 Si 4.076967 5.151089 5.349336 4.542185 3.256953 13 C 5.515115 6.730613 7.111273 6.392413 5.091225 14 C 5.153911 6.002442 5.816768 4.677659 3.480626 15 C 4.164177 4.958162 5.079781 4.432516 3.505263 16 C 3.738499 2.470578 1.495242 2.457303 3.723278 17 H 1.063962 2.087955 3.304314 3.778683 3.359681 18 H 2.129839 1.068763 2.058243 3.271398 3.780594 19 H 3.784502 3.268392 2.062331 1.069461 2.129762 20 H 3.357236 3.777502 3.309776 2.088141 1.066248 21 H 3.193859 4.321732 4.647220 3.986602 2.718882 22 H 4.369866 5.446985 6.517171 6.695750 5.888449 23 H 2.923576 3.830307 4.988423 5.391588 4.828579 24 H 3.512623 4.498485 5.340829 5.377668 4.612724 25 H 5.629519 6.947625 7.833038 7.613261 6.456967 26 H 5.316338 6.615208 7.240381 6.749210 5.493257 27 H 5.637722 7.002941 7.746355 7.331842 6.056550 28 H 4.578038 5.763792 6.901185 7.069554 6.176116 29 H 4.289285 5.504272 6.424931 6.362642 5.371085 30 H 3.199868 4.264921 5.389389 5.665163 4.947822 31 H 6.324459 7.460140 7.729091 6.931412 5.679273 32 H 5.513152 6.773952 7.331560 6.790825 5.538400 33 H 5.988988 7.246556 7.629491 6.866986 5.518009 34 H 6.140415 7.003268 6.809270 5.659356 4.508306 35 H 5.359143 6.239865 6.076303 4.937876 3.724544 36 H 5.110332 5.734021 5.320866 4.079016 3.084308 37 H 5.248129 5.994018 6.024004 5.301188 4.419343 38 H 3.877559 4.405378 4.308019 3.628055 2.937766 39 H 4.007395 4.843123 5.205852 4.826437 3.986074 40 H 4.353695 3.178619 2.109887 2.718303 4.016725 41 H 3.905724 2.540110 2.106304 3.329699 4.466179 42 H 4.319082 3.133256 2.110281 2.774660 4.052966 6 7 8 9 10 6 C 0.000000 7 C 1.519708 0.000000 8 Si 2.967786 1.932274 0.000000 9 C 3.568875 3.135568 1.894445 0.000000 10 C 4.491074 3.101769 1.883257 3.004982 0.000000 11 C 3.811127 3.142943 1.883656 3.101936 3.108513 12 Si 2.866688 1.961320 3.336535 4.955388 3.865128 13 C 4.475459 3.203264 3.650644 5.486617 3.378030 14 C 3.765664 3.149724 4.790904 6.133923 5.012614 15 C 3.286588 3.119022 4.376815 5.942252 5.320835 16 C 4.286995 5.803492 6.948467 6.744216 8.642642 17 H 2.150652 2.815578 2.798066 2.702543 4.666852 18 H 3.385683 4.700820 5.176832 4.754290 7.014258 19 H 3.394204 4.671430 6.340186 6.602615 7.706389 20 H 2.156584 2.752071 4.652013 5.381061 5.674809 21 H 2.079120 1.099225 2.422544 3.256400 3.104543 22 H 4.627217 4.038003 2.464711 1.088342 3.021868 23 H 3.586625 3.575924 2.556228 1.085252 3.979919 24 H 3.577058 3.219823 2.506362 1.088708 3.332234 25 H 5.277933 4.007742 2.458458 3.002977 1.088149 26 H 4.576856 3.173419 2.506868 3.373284 1.088612 27 H 4.992891 3.533034 2.521343 3.959508 1.082946 28 H 4.794668 4.083343 2.478175 3.300502 3.285097 29 H 4.144193 3.354240 2.500386 4.055189 3.357260 30 H 3.622810 3.405334 2.519324 3.346559 4.068224 31 H 5.244757 4.115345 4.712650 6.559546 4.424874 32 H 4.697468 3.440915 3.377571 5.260185 3.155222 33 H 4.908575 3.490118 3.763019 5.462927 2.981118 34 H 4.773242 4.057264 5.530077 7.008869 5.515569 35 H 3.972458 3.236659 4.756846 5.902136 4.756323 36 H 3.757934 3.580527 5.410294 6.605102 5.889153 37 H 4.340785 4.069394 5.266075 6.927312 5.977537 38 H 3.065199 3.383417 4.869871 6.203168 6.018521 39 H 3.447036 3.295035 4.125745 5.688064 5.219397 40 H 4.751025 6.222007 7.438685 7.112165 9.033232 41 H 4.753570 6.250197 7.136844 6.744069 8.906850 42 H 4.740228 6.241306 7.499508 7.510977 9.193585 11 12 13 14 15 11 C 0.000000 12 Si 3.976509 0.000000 13 C 4.025078 1.879052 0.000000 14 C 5.780505 1.890511 3.027943 0.000000 15 C 4.293673 1.884118 3.049050 3.103224 0.000000 16 C 7.348286 6.771742 8.558152 7.115674 6.333093 17 H 3.004947 4.423245 5.570039 5.745027 4.563814 18 H 5.304812 6.091501 7.576555 7.045513 5.804129 19 H 7.101264 5.168243 7.045491 4.960572 5.000451 20 H 5.668484 2.957019 4.786969 2.639310 3.444925 21 H 4.010905 2.424337 3.557415 2.972749 3.914256 22 H 3.424674 5.723717 5.959547 6.935883 6.769772 23 H 3.260407 5.438894 6.154186 6.685230 6.131670 24 H 4.038228 5.096015 5.778898 5.961694 6.259643 25 H 3.456628 4.933168 4.382675 6.084276 6.310892 26 H 4.043031 3.886446 3.533122 4.630318 5.577336 27 H 3.225574 3.754325 2.764048 4.974215 5.123321 28 H 1.088240 4.950495 4.733284 6.728675 5.331283 29 H 1.087555 3.605990 3.376071 5.477703 3.746392 30 H 1.088035 4.347820 4.743368 6.139804 4.296720 31 H 4.909995 2.441284 1.089174 3.201419 3.170694 32 H 3.320266 2.518861 1.085290 4.007042 3.310291 33 H 4.483008 2.508143 1.085491 3.212149 4.014451 34 H 6.376500 2.463350 3.015837 1.088410 3.458365 35 H 6.043572 2.514759 3.430539 1.088281 4.037874 36 H 6.346445 2.538179 3.971949 1.086628 3.216727 37 H 5.094069 2.474673 3.179709 3.329997 1.088065 38 H 4.886072 2.521127 4.017828 3.323502 1.086556 39 H 3.604673 2.493543 3.304284 4.050934 1.088320 40 H 8.055497 7.229102 9.050152 7.338060 6.983814 41 H 7.395140 7.379918 9.086967 7.915381 6.915498 42 H 7.749516 6.933197 8.733996 7.235401 6.235969 16 17 18 19 20 16 C 0.000000 17 H 4.558492 0.000000 18 H 2.618169 2.422512 0.000000 19 H 2.587274 4.846114 4.115739 0.000000 20 H 4.545397 4.273041 4.844698 2.431950 0.000000 21 H 6.104893 3.518566 5.231390 4.740566 2.681530 22 H 7.769465 3.641748 5.671413 7.688174 6.408172 23 H 6.156754 2.140845 3.950298 6.416302 5.568620 24 H 6.597128 3.173235 4.913126 6.290190 5.090874 25 H 9.264833 5.096537 7.447382 8.529059 6.613127 26 H 8.704062 5.111618 7.321191 7.540398 5.415594 27 H 9.232731 5.277203 7.649077 8.183947 6.042091 28 H 8.205671 3.727010 5.989707 8.104715 6.692153 29 H 7.785369 3.758054 5.950133 7.318826 5.741638 30 H 6.636549 2.416341 4.489803 6.699725 5.613078 31 H 9.124826 6.451702 8.327406 7.481148 5.264301 32 H 8.778525 5.375793 7.511330 7.545877 5.422276 33 H 9.100408 6.019321 8.105498 7.503784 5.136765 34 H 8.076175 6.682402 8.036548 5.872148 3.654887 35 H 7.385728 5.921452 7.279857 5.219364 2.868253 36 H 6.493169 5.861135 6.795144 4.173299 2.114193 37 H 7.200713 5.639435 6.831380 5.733496 4.190288 38 H 5.452393 4.478765 5.273807 4.097634 2.947280 39 H 6.445716 4.190198 5.545941 5.527014 4.172265 40 H 1.079167 5.212869 3.385737 2.567065 4.704796 41 H 1.077675 4.525257 2.227748 3.623942 5.386274 42 H 1.079320 5.160344 3.315050 2.681321 4.772326 21 22 23 24 25 21 H 0.000000 22 H 4.112925 0.000000 23 H 3.867335 1.742214 0.000000 24 H 2.990922 1.748223 1.755631 0.000000 25 H 3.988823 2.626231 3.979700 3.400855 0.000000 26 H 2.802106 3.481293 4.417918 3.346753 1.748060 27 H 3.678318 3.966212 4.853383 4.373635 1.746878 28 H 4.833576 3.275922 3.462078 4.333347 3.295866 29 H 4.276666 4.387271 4.295641 4.904789 3.866583 30 H 4.369168 3.814627 3.150949 4.281862 4.410352 31 H 4.463649 7.042550 7.192070 6.844185 5.399810 32 H 3.992568 5.621763 5.875461 5.744111 4.028892 33 H 3.540481 5.828348 6.276638 5.636381 3.950431 34 H 3.931667 7.740194 7.607950 6.888449 6.588751 35 H 2.691872 6.652546 6.556061 5.570709 5.773401 36 H 3.441959 7.501621 7.026241 6.379860 6.948173 37 H 4.768495 7.705257 7.168263 7.245996 6.985805 38 H 4.116472 7.130503 6.264126 6.429264 6.997349 39 H 4.271227 6.449857 5.778950 6.181591 6.109832 40 H 6.342305 8.133395 6.588334 6.804108 9.649134 41 H 6.617324 7.704857 6.013257 6.678236 9.430776 42 H 6.624720 8.551236 6.948512 7.430820 9.883299 26 27 28 29 30 26 H 0.000000 27 H 1.755739 0.000000 28 H 4.326873 3.383790 0.000000 29 H 4.270742 3.128531 1.750609 0.000000 30 H 4.923365 4.272922 1.750114 1.751594 0.000000 31 H 4.535877 3.716818 5.612973 4.122861 5.560350 32 H 3.632050 2.398926 3.909871 2.538996 4.112143 33 H 2.898857 2.357331 5.062566 3.991920 5.322612 34 H 5.139299 5.283486 7.284118 5.919035 6.809128 35 H 4.161733 4.853636 6.918260 5.878089 6.484973 36 H 5.522374 5.933848 7.356317 6.090641 6.541266 37 H 6.206593 5.616115 6.071498 4.382032 5.170003 38 H 6.204493 5.966819 5.960105 4.507172 4.694274 39 H 5.679120 4.998568 4.602813 2.999725 3.501631 40 H 8.975692 9.683316 8.908511 8.525654 7.423220 41 H 9.056933 9.534931 8.158149 7.923387 6.592050 42 H 9.281330 9.686491 8.655261 8.060915 7.007937 31 32 33 34 35 31 H 0.000000 32 H 1.748178 0.000000 33 H 1.749201 1.758818 0.000000 34 H 2.833035 4.067792 3.169740 0.000000 35 H 3.772976 4.411764 3.278198 1.747517 0.000000 36 H 4.075845 4.886180 4.270668 1.740720 1.760937 37 H 2.918738 3.506672 4.177462 3.342297 4.365481 38 H 4.157448 4.343022 4.903199 3.820252 4.248014 39 H 3.535442 3.200863 4.323974 4.423437 4.897357 40 H 9.627988 9.360273 9.500839 8.316770 7.488412 41 H 9.711298 9.195355 9.637946 8.892938 8.172408 42 H 9.188863 8.971003 9.364474 8.114243 7.636442 36 37 38 39 40 36 H 0.000000 37 H 3.447381 0.000000 38 H 3.079885 1.750144 0.000000 39 H 4.246546 1.751497 1.757218 0.000000 40 H 6.663528 7.837627 6.097941 7.211818 0.000000 41 H 7.376174 7.826528 6.103142 6.874387 1.762417 42 H 6.524209 6.995202 5.264640 6.372686 1.774678 41 42 41 H 0.000000 42 H 1.764141 0.000000 Interatomic angles: C1-C2-N3=121.5612 C2-N3-C4=119.3485 N3-C4-C5=121.3592 C2-C1-C6=121.1047 C1-C6-C7=123.7162 C6-C7-Si8=118.0813 C7-Si8-C9=110.0433 C7-Si8-C10=108.7601 C9-Si8-C10=105.3956 C7-Si8-C11=110.8948 C9-Si8-C11=110.3759 C10-Si8-C11=111.2206 C6-C7-Si12=110.2328 Si8-C7-Si12=117.9452 C7-Si12-C13=113.0276 C7-Si12-C14=109.701 C13-Si12-C14=106.8849 C7-Si12-C15=108.3898 C13-Si12-C15=108.2376 C14-Si12-C15=110.5965 C2-N3-C16=121.1353 C4-N3-C16=119.516 C2-C1-H17=117.8677 C6-C1-H17=121.0135 C1-C2-H18=121.4862 N3-C2-H18=116.9504 N3-C4-H19=116.6404 C5-C4-H19=121.9979 C4-C5-H20=118.2508 C6-C7-H21=103.9412 Si8-C7-H21=102.601 Si12-C7-H21=100.9946 Si8-C9-H22=108.3968 Si8-C9-H23=115.4596 H22-C9-H23=106.5539 Si8-C9-H24=111.4377 H22-C9-H24=106.8396 H23-C9-H24=107.7188 Si8-C10-H25=108.6889 Si8-C10-H26=112.2514 H25-C10-H26=106.8458 Si8-C10-H27=113.6727 H25-C10-H27=107.1444 H26-C10-H27=107.9021 Si8-C11-H28=110.1001 Si8-C11-H29=111.7916 H28-C11-H29=107.1401 Si8-C11-H30=113.2039 H28-C11-H30=107.062 H29-C11-H30=107.2421 Si12-C13-H31=107.6743 Si12-C13-H32=113.6474 H31-C13-H32=107.0193 Si12-C13-H33=112.8126 H31-C13-H33=107.0958 H32-C13-H33=108.2356 Si12-C14-H34=108.5531 Si12-C14-H35=112.3638 H34-C14-H35=106.8028 Si12-C14-H36=114.2514 H34-C14-H36=106.3207 H35-C14-H36=108.1254 Si12-C15-H37=109.8203 Si12-C15-H38=113.3923 H37-C15-H38=107.1827 Si12-C15-H39=111.2057 H37-C15-H39=107.1768 H38-C15-H39=107.7947 N3-C16-H40=109.0111 N3-C16-H41=108.815 H40-C16-H41=109.5968 N3-C16-H42=109.0333 H40-C16-H42=110.6085 H41-C16-H42=109.7442 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.558866 -1.137276 0.341481 2 6 0 2.920666 -1.148591 0.457425 3 7 0 3.671099 -0.131998 0.011046 4 6 0 3.071879 0.924901 -0.572613 5 6 0 1.719705 0.986507 -0.707616 6 6 0 0.890746 -0.047289 -0.228035 7 6 0 -0.608381 -0.011969 -0.474781 8 14 0 -1.629328 -1.609742 -0.102670 9 6 0 -0.807256 -3.109848 -0.916796 10 6 0 -3.316189 -1.456037 -0.925794 11 6 0 -1.798682 -1.881689 1.753542 12 14 0 -1.350709 1.708710 0.104002 13 6 0 -3.203213 1.643753 0.411975 14 6 0 -1.062198 3.010443 -1.236253 15 6 0 -0.503275 2.211677 1.709860 16 6 0 5.160071 -0.152595 0.146274 17 1 0 1.020704 -1.974281 0.718071 18 1 0 3.436324 -1.973141 0.900675 19 1 0 3.713078 1.702733 -0.929809 20 1 0 1.299829 1.833353 -1.201015 21 1 0 -0.694964 0.079042 -1.566804 22 1 0 -1.546496 -3.904423 -0.998428 23 1 0 0.037763 -3.527731 -0.379126 24 1 0 -0.476256 -2.881851 -1.928598 25 1 0 -3.734265 -2.452599 -1.052853 26 1 0 -3.251953 -1.012053 -1.917675 27 1 0 -4.030501 -0.881285 -0.349433 28 1 0 -2.408020 -2.762012 1.948492 29 1 0 -2.285129 -1.040580 2.242093 30 1 0 -0.844540 -2.036908 2.252883 31 1 0 -3.510057 2.618276 0.789402 32 1 0 -3.495441 0.908861 1.155205 33 1 0 -3.773938 1.457676 -0.492425 34 1 0 -1.757279 3.832513 -1.075936 35 1 0 -1.255297 2.625560 -2.235719 36 1 0 -0.066813 3.446225 -1.228291 37 1 0 -0.947425 3.129493 2.089636 38 1 0 0.562009 2.393391 1.596920 39 1 0 -0.631366 1.450998 2.477584 40 1 0 5.603444 -0.031163 -0.830085 41 1 0 5.458118 -1.100594 0.563225 42 1 0 5.464861 0.647022 0.804034 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5543323 0.3057182 0.2303707 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1420.0832532720 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -1133.66330330 A.U. after 8 cycles Convg = 0.7419D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000664040 0.010685373 -0.000712091 2 6 -0.000002262 -0.000002829 -0.000004888 3 7 0.000000915 0.000004357 0.000002564 4 6 -0.000001867 -0.000001626 0.000002224 5 6 0.000006149 0.000001545 -0.000005735 6 6 -0.001293713 -0.014151340 0.000842176 7 6 0.007041390 -0.001004523 0.000408063 8 14 -0.000000150 0.000002971 -0.000000884 9 6 0.000002364 -0.000008619 -0.000008399 10 6 -0.000002505 0.000000854 0.000001404 11 6 0.000001225 0.000002122 0.000003535 12 14 -0.005090011 0.004486319 -0.000527413 13 6 0.000001668 -0.000003548 -0.000001539 14 6 0.000004936 0.000003618 -0.000000515 15 6 0.000001785 0.000000033 -0.000001361 16 6 0.000002692 -0.000001004 -0.000000407 17 1 0.000006802 0.000002540 0.000006424 18 1 0.000000598 -0.000000345 0.000000050 19 1 0.000000251 -0.000000109 0.000000420 20 1 0.000004528 -0.000002883 -0.000003030 21 1 -0.000011549 -0.000008749 -0.000003858 22 1 -0.000001041 -0.000001513 0.000002688 23 1 -0.000001887 0.000002734 -0.000003611 24 1 -0.000001101 0.000000270 0.000002458 25 1 -0.000001807 0.000000376 -0.000000260 26 1 -0.000000771 -0.000001488 0.000000462 27 1 -0.000001549 -0.000002519 0.000002137 28 1 0.000000396 -0.000002049 0.000000439 29 1 -0.000001310 -0.000001158 -0.000001366 30 1 -0.000003015 -0.000001179 -0.000003332 31 1 0.000000171 0.000000609 0.000000588 32 1 0.000001194 0.000001145 0.000000846 33 1 0.000000284 0.000001156 0.000000465 34 1 0.000001327 -0.000003787 0.000000520 35 1 -0.000001769 -0.000001520 -0.000002359 36 1 -0.000003664 0.000004165 0.000003704 37 1 0.000001660 0.000000830 0.000001350 38 1 -0.000001025 -0.000000258 0.000000847 39 1 0.000004632 -0.000000061 -0.000002621 40 1 -0.000001302 -0.000001082 0.000000387 41 1 0.000000464 0.000001382 -0.000000394 42 1 0.000000908 -0.000000209 0.000000314 ------------------------------------------------------------------- Cartesian Forces: Max 0.014151340 RMS 0.001814491 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000008( 1) 3 N 2 0.000009( 2) 1 -0.000008( 42) 4 C 3 0.000011( 3) 2 0.000023( 43) 1 -0.000014( 82) 0 5 C 4 0.000009( 4) 3 0.000025( 44) 2 -0.000002( 83) 0 6 C 1 -0.000009( 5) 2 -0.000042( 45) 3 -0.000023( 84) 0 7 C 6 0.000002( 6) 1 0.000044( 46) 2 -0.000015( 85) 0 8 Si 7 0.000013( 7) 6 0.000000( 47) 1 -0.000035( 86) 0 9 C 8 0.000004( 8) 7 0.000016( 48) 6 -0.000012( 87) 0 10 C 8 -0.000004( 9) 7 0.000023( 49) 6 0.000015( 88) 0 11 C 8 0.000000( 10) 7 0.000022( 50) 6 -0.000003( 89) 0 12 Si 7 0.000009( 11) 6 -0.000028( 51) 1 -0.023616( 90) 0 13 C 12 -0.000001( 12) 7 0.000010( 52) 6 -0.000006( 91) 0 14 C 12 0.000000( 13) 7 -0.000003( 53) 6 -0.000018( 92) 0 15 C 12 -0.000001( 14) 7 0.000021( 54) 6 0.000007( 93) 0 16 C 3 0.000000( 15) 2 0.000006( 55) 1 -0.000002( 94) 0 17 H 1 -0.000009( 16) 2 -0.000005( 56) 3 0.000005( 95) 0 18 H 2 0.000000( 17) 1 0.000001( 57) 6 0.000001( 96) 0 19 H 4 0.000000( 18) 3 0.000000( 58) 2 0.000000( 97) 0 20 H 5 0.000005( 19) 4 0.000001( 59) 3 0.000005( 98) 0 21 H 7 0.000002( 20) 6 0.000007( 60) 1 0.000029( 99) 0 22 H 9 -0.000001( 21) 8 0.000006( 61) 7 -0.000001( 100) 0 23 H 9 -0.000001( 22) 8 -0.000005( 62) 7 0.000008( 101) 0 24 H 9 0.000000( 23) 8 0.000003( 63) 7 0.000004( 102) 0 25 H 10 0.000001( 24) 8 -0.000002( 64) 7 0.000002( 103) 0 26 H 10 0.000000( 25) 8 -0.000001( 65) 7 0.000003( 104) 0 27 H 10 -0.000004( 26) 8 0.000000( 66) 7 -0.000002( 105) 0 28 H 11 0.000000( 27) 8 -0.000004( 67) 7 0.000002( 106) 0 29 H 11 -0.000001( 28) 8 0.000000( 68) 7 0.000004( 107) 0 30 H 11 -0.000002( 29) 8 0.000004( 69) 7 -0.000006( 108) 0 31 H 13 0.000000( 30) 12 -0.000001( 70) 7 -0.000001( 109) 0 32 H 13 -0.000001( 31) 12 -0.000001( 71) 7 0.000003( 110) 0 33 H 13 -0.000001( 32) 12 0.000000( 72) 7 -0.000001( 111) 0 34 H 14 -0.000002( 33) 12 0.000007( 73) 7 -0.000004( 112) 0 35 H 14 0.000002( 34) 12 -0.000005( 74) 7 0.000003( 113) 0 36 H 14 0.000002( 35) 12 -0.000012( 75) 7 -0.000003( 114) 0 37 H 15 0.000001( 36) 12 0.000002( 76) 7 -0.000004( 115) 0 38 H 15 0.000001( 37) 12 0.000000( 77) 7 -0.000002( 116) 0 39 H 15 -0.000004( 38) 12 -0.000001( 78) 7 -0.000006( 117) 0 40 H 16 0.000000( 39) 3 0.000001( 79) 2 -0.000003( 118) 0 41 H 16 -0.000001( 40) 3 0.000000( 80) 2 -0.000003( 119) 0 42 H 16 0.000000( 41) 3 0.000000( 81) 2 -0.000002( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.023616369 RMS 0.002155895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 21 out of a maximum of 130 on scan point 5 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 2 3 4 6 5 7 8 10 9 11 13 12 15 17 16 14 18 20 19 21 Trust test= 1.37D+00 RLast= 2.07D-02 DXMaxT set to 5.00D-02 Eigenvalues --- -0.00006 0.00039 0.00199 0.00258 0.00351 Eigenvalues --- 0.00483 0.00647 0.01256 0.03086 0.03606 Eigenvalues --- 0.04123 0.06159 0.07613 0.07673 0.07750 Eigenvalues --- 0.07815 0.07864 0.08004 0.08105 0.08131 Eigenvalues --- 0.08188 0.08413 0.08582 0.08788 0.09192 Eigenvalues --- 0.09800 0.10388 0.12104 0.12321 0.15648 Eigenvalues --- 0.16772 0.17332 0.17778 0.18323 0.18476 Eigenvalues --- 0.18641 0.19086 0.19536 0.19823 0.20025 Eigenvalues --- 0.20348 0.20521 0.20931 0.21764 0.22222 Eigenvalues --- 0.23035 0.24105 0.24296 0.26039 0.28244 Eigenvalues --- 0.29722 0.30003 0.30184 0.30310 0.31071 Eigenvalues --- 0.31120 0.31384 0.31686 0.31912 0.32327 Eigenvalues --- 0.32469 0.32618 0.32844 0.33411 0.33628 Eigenvalues --- 0.33732 0.34015 0.34120 0.34377 0.34961 Eigenvalues --- 0.35112 0.35156 0.35655 0.36398 0.37334 Eigenvalues --- 0.37641 0.38278 0.38313 0.38348 0.38397 Eigenvalues --- 0.38413 0.38474 0.38510 0.38520 0.38561 Eigenvalues --- 0.38609 0.38750 0.38850 0.39036 0.39175 Eigenvalues --- 0.39292 0.39438 0.39502 0.39756 0.40308 Eigenvalues --- 0.40704 0.40931 0.41157 0.41247 0.41318 Eigenvalues --- 0.41621 0.43691 0.44552 0.44649 0.47251 Eigenvalues --- 0.48015 0.48407 0.49204 0.51828 0.56215 Eigenvalues --- 0.57994 0.59785 0.61769 0.73398 0.76812 Eigenvalues --- 0.81769 2.06487 3.45677 24.159051000.00000 RFO step: Lambda=-6.44450462D-05. Quartic linear search produced a step of 0.10711. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.58283 -0.00001 0.00000 0.00001 0.00001 2.58284 r2 2.53242 0.00001 0.00000 -0.00001 -0.00001 2.53241 r3 2.54711 0.00001 0.00000 0.00001 0.00001 2.54712 r4 2.57058 0.00001 0.00000 -0.00002 -0.00001 2.57057 r5 2.64481 -0.00001 0.00000 0.00000 0.00000 2.64481 r6 2.87183 0.00000 0.00002 -0.00008 -0.00006 2.87177 r7 3.65147 0.00001 0.00000 0.00012 0.00012 3.65159 r8 3.57998 0.00000 0.00002 0.00052 0.00055 3.58053 r9 3.55884 0.00000 -0.00001 -0.00014 -0.00014 3.55870 r10 3.55959 0.00000 0.00000 -0.00010 -0.00010 3.55949 r11 3.70636 0.00001 0.00001 -0.00030 -0.00029 3.70607 r12 3.55089 0.00000 0.00000 0.00013 0.00013 3.55102 r13 3.57255 0.00000 0.00000 -0.00001 -0.00002 3.57253 r14 3.56047 0.00000 0.00000 -0.00001 -0.00001 3.56046 r15 2.82560 0.00000 0.00000 0.00000 0.00000 2.82559 r16 2.01060 -0.00001 0.00000 0.00001 0.00001 2.01061 r17 2.01967 0.00000 0.00000 0.00000 0.00000 2.01967 r18 2.02099 0.00000 0.00000 -0.00001 -0.00001 2.02098 r19 2.01492 0.00001 -0.00001 0.00000 0.00000 2.01491 r20 2.07723 0.00000 -0.00001 -0.00001 -0.00001 2.07722 r21 2.05667 0.00000 -0.00001 -0.00011 -0.00011 2.05656 r22 2.05083 0.00000 0.00001 0.00020 0.00022 2.05105 r23 2.05736 0.00000 0.00000 -0.00007 -0.00007 2.05729 r24 2.05630 0.00000 0.00000 0.00000 0.00000 2.05630 r25 2.05718 0.00000 0.00000 0.00004 0.00004 2.05722 r26 2.04647 0.00000 -0.00001 -0.00004 -0.00005 2.04642 r27 2.05648 0.00000 0.00000 -0.00001 -0.00001 2.05647 r28 2.05518 0.00000 0.00000 -0.00008 -0.00008 2.05510 r29 2.05609 0.00000 0.00000 0.00008 0.00008 2.05617 r30 2.05824 0.00000 0.00000 -0.00002 -0.00002 2.05822 r31 2.05090 0.00000 0.00000 -0.00003 -0.00003 2.05087 r32 2.05128 0.00000 0.00000 0.00008 0.00007 2.05135 r33 2.05680 0.00000 0.00000 0.00000 0.00001 2.05681 r34 2.05655 0.00000 0.00000 0.00000 0.00000 2.05655 r35 2.05343 0.00000 -0.00001 0.00001 0.00001 2.05344 r36 2.05614 0.00000 0.00000 -0.00001 -0.00001 2.05613 r37 2.05329 0.00000 0.00000 0.00002 0.00002 2.05331 r38 2.05663 0.00000 0.00000 -0.00004 -0.00004 2.05659 r39 2.03933 0.00000 0.00000 -0.00003 -0.00003 2.03930 r40 2.03651 0.00000 0.00000 0.00001 0.00001 2.03652 r41 2.03962 0.00000 0.00000 0.00003 0.00003 2.03965 a1 2.12164 -0.00001 0.00000 0.00000 0.00000 2.12164 a2 2.08302 0.00002 0.00000 0.00001 0.00001 2.08303 a3 2.11812 0.00003 0.00000 0.00000 0.00000 2.11812 a4 2.11368 -0.00004 0.00001 -0.00001 0.00000 2.11367 a5 2.15925 0.00004 -0.00002 -0.00013 -0.00015 2.15911 a6 2.06091 0.00000 -0.00004 0.00027 0.00022 2.06113 a7 1.92062 0.00002 -0.00005 0.00027 0.00022 1.92083 a8 1.89822 0.00002 0.00000 -0.00097 -0.00097 1.89725 a9 1.93548 0.00002 0.00000 0.00001 0.00002 1.93550 a10 1.92392 -0.00003 -0.00002 0.00050 0.00048 1.92440 a11 1.97270 0.00001 0.00005 -0.00061 -0.00056 1.97214 a12 1.91464 0.00000 0.00003 -0.00017 -0.00013 1.91451 a13 1.89176 0.00002 -0.00001 0.00025 0.00024 1.89200 a14 2.11421 0.00001 0.00000 -0.00008 -0.00008 2.11413 a15 2.05718 -0.00001 -0.00001 0.00002 0.00002 2.05720 a16 2.12033 0.00000 0.00000 0.00001 0.00001 2.12035 a17 2.03576 0.00000 0.00000 0.00001 0.00001 2.03577 a18 2.06387 0.00000 -0.00001 0.00002 0.00002 2.06388 a19 1.81412 0.00001 0.00000 0.00010 0.00011 1.81422 a20 1.89188 0.00001 0.00002 0.00022 0.00024 1.89212 a21 2.01515 0.00000 -0.00011 -0.00204 -0.00215 2.01300 a22 1.94495 0.00000 0.00008 0.00184 0.00191 1.94687 a23 1.89698 0.00000 -0.00001 0.00024 0.00023 1.89721 a24 1.95916 0.00000 -0.00002 -0.00051 -0.00053 1.95863 a25 1.98396 0.00000 0.00003 0.00027 0.00030 1.98426 a26 1.92161 0.00000 0.00001 0.00021 0.00022 1.92183 a27 1.95113 0.00000 0.00002 0.00043 0.00044 1.95157 a28 1.97578 0.00000 -0.00002 -0.00080 -0.00082 1.97496 a29 1.87927 0.00000 -0.00002 0.00024 0.00022 1.87949 a30 1.98352 0.00000 0.00002 0.00028 0.00030 1.98382 a31 1.96895 0.00000 -0.00001 -0.00047 -0.00047 1.96848 a32 1.89461 0.00001 -0.00005 0.00005 0.00001 1.89461 a33 1.96112 0.00000 -0.00001 -0.00005 -0.00006 1.96106 a34 1.99406 -0.00001 0.00007 0.00004 0.00011 1.99417 a35 1.91673 0.00000 -0.00001 0.00010 0.00010 1.91682 a36 1.97907 0.00000 -0.00001 -0.00029 -0.00029 1.97877 a37 1.94091 0.00000 0.00001 0.00020 0.00021 1.94111 a38 1.90260 0.00000 0.00000 -0.00004 -0.00005 1.90256 a39 1.89918 0.00000 0.00000 0.00001 0.00001 1.89919 a40 1.90299 0.00000 0.00000 0.00004 0.00004 1.90303 d1 -0.00597 -0.00001 0.00000 -0.00002 -0.00002 -0.00599 d2 0.01013 0.00000 -0.00001 -0.00012 -0.00013 0.01000 d3 -0.02113 -0.00002 0.00002 0.00014 0.00016 -0.02098 d4 3.06427 -0.00001 0.00005 -0.00030 -0.00025 3.06402 d6 5.41882 -0.00001 0.00011 0.00545 0.00557 5.42439 d7 3.41197 0.00001 0.00005 0.00454 0.00459 3.41655 d8 1.27211 0.00000 0.00003 0.00457 0.00460 1.27671 d10 3.49613 -0.00001 0.00008 -0.00213 -0.00205 3.49408 d11 1.41620 -0.00002 0.00012 -0.00146 -0.00134 1.41486 d12 5.59014 0.00001 0.00010 -0.00162 -0.00152 5.58862 d13 3.13856 0.00000 0.00003 -0.00101 -0.00098 3.13758 d14 3.14407 0.00000 -0.00001 -0.00017 -0.00018 3.14389 d15 3.13012 0.00000 0.00000 0.00024 0.00024 3.13037 d16 3.16159 0.00000 0.00000 -0.00009 -0.00010 3.16150 d17 3.17034 0.00000 0.00000 -0.00013 -0.00013 3.17021 d18 4.23265 0.00003 0.00000 0.00021 0.00021 4.23286 d19 3.48302 0.00000 0.00110 0.02303 0.02413 3.50715 d20 1.39909 0.00001 0.00117 0.02472 0.02589 1.42498 d21 5.53021 0.00000 0.00116 0.02437 0.02553 5.55574 d22 2.76702 0.00000 0.00032 0.00978 0.01010 2.77711 d23 0.70813 0.00000 0.00034 0.00985 0.01019 0.71832 d24 4.84770 0.00000 0.00032 0.01002 0.01034 4.85804 d25 3.10300 0.00000 0.00004 0.00280 0.00284 3.10585 d26 1.02666 0.00000 0.00002 0.00230 0.00233 1.02899 d27 5.19372 -0.00001 0.00003 0.00255 0.00258 5.19630 d28 3.07761 0.00000 0.00007 -0.00071 -0.00064 3.07698 d29 1.01199 0.00000 0.00007 -0.00104 -0.00098 1.01101 d30 5.13628 0.00000 0.00005 -0.00089 -0.00084 5.13544 d31 2.79856 0.00000 0.00025 0.00028 0.00053 2.79909 d32 0.74095 0.00000 0.00029 0.00026 0.00055 0.74150 d33 4.86580 0.00000 0.00025 0.00034 0.00059 4.86640 d34 3.21109 0.00000 0.00002 0.00219 0.00221 3.21331 d35 1.11894 0.00000 0.00003 0.00236 0.00239 1.12133 d36 5.27862 -0.00001 0.00003 0.00243 0.00246 5.28108 d37 2.15799 0.00000 -0.00033 0.01089 0.01056 2.16855 d38 6.35581 0.00000 -0.00034 0.01115 0.01081 6.36661 d39 4.26709 0.00000 -0.00033 0.01085 0.01051 4.27760 d5 6.20106 -0.00003 0.00006 0.00034 0.00040 6.20146 d9 2.35619 -0.02362 0.00000 0.00000 0.00000 2.35619 Item Value Threshold Converged? Maximum Force 0.000044 0.002500 YES RMS Force 0.000011 0.001667 YES Maximum Displacement 0.025893 0.010000 NO RMS Displacement 0.004735 0.006667 YES Predicted change in Energy=-2.564529D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.366778( 1) 3 3 N 2 1.340095( 2) 1 121.561( 42) 4 4 C 3 1.347877( 3) 2 119.349( 43) 1 -0.343( 82) 0 5 5 C 4 1.360285( 4) 3 121.359( 44) 2 0.573( 83) 0 6 6 C 1 1.399574( 5) 2 121.104( 45) 3 -1.202( 84) 0 7 7 C 6 1.519677( 6) 1 123.708( 46) 2 175.555( 85) 0 8 8 Si 7 1.932337( 7) 6 118.094( 47) 1 355.317( 86) 0 9 9 C 8 1.894734( 8) 7 110.056( 48) 6 310.794( 87) 0 10 10 C 8 1.883182( 9) 7 108.705( 49) 6 195.754( 88) 0 11 11 C 8 1.883601( 10) 7 110.896( 50) 6 73.150( 89) 0 12 12 Si 7 1.961167( 11) 6 110.260( 51) 1 135.000( 90) 0 13 13 C 12 1.879120( 12) 7 112.995( 52) 6 200.196( 91) 0 14 14 C 12 1.890503( 13) 7 109.693( 53) 6 81.066( 92) 0 15 15 C 12 1.884114( 14) 7 108.404( 54) 6 320.204( 93) 0 16 16 C 3 1.495240( 15) 2 121.131( 55) 1 179.770( 94) 0 17 17 H 1 1.063967( 16) 2 117.869( 56) 3 180.131( 95) 0 18 18 H 2 1.068765( 17) 1 121.487( 57) 6 179.357( 96) 0 19 19 H 4 1.069457( 18) 3 116.641( 58) 2 181.141( 97) 0 20 20 H 5 1.066247( 19) 4 118.252( 59) 3 181.640( 98) 0 21 21 H 7 1.099219( 20) 6 103.947( 60) 1 242.525( 99) 0 22 22 H 9 1.088282( 21) 8 108.411( 61) 7 200.945(100) 0 23 23 H 9 1.085368( 22) 8 115.337( 62) 7 81.645(101) 0 24 24 H 9 1.088669( 23) 8 111.547( 63) 7 318.320(102) 0 25 25 H 10 1.088149( 24) 8 108.702( 64) 7 159.117(103) 0 26 26 H 10 1.088635( 25) 8 112.221( 65) 7 41.157(104) 0 27 27 H 10 1.082921( 26) 8 113.690( 66) 7 278.345(105) 0 28 28 H 11 1.088237( 27) 8 110.113( 67) 7 177.952(106) 0 29 29 H 11 1.087512( 28) 8 111.817( 68) 7 58.957(107) 0 30 30 H 11 1.088078( 29) 8 113.157( 69) 7 297.726(108) 0 31 31 H 13 1.089163( 30) 12 107.687( 70) 7 176.298(109) 0 32 32 H 13 1.085276( 31) 12 113.665( 71) 7 57.927(110) 0 33 33 H 13 1.085530( 32) 12 112.785( 72) 7 294.239(111) 0 34 34 H 14 1.088415( 33) 12 108.553( 73) 7 160.376(112) 0 35 35 H 14 1.088278( 34) 12 112.360( 74) 7 42.485(113) 0 36 36 H 14 1.086632( 35) 12 114.258( 75) 7 278.824(114) 0 37 37 H 15 1.088059( 36) 12 109.826( 76) 7 184.109(115) 0 38 38 H 15 1.086566( 37) 12 113.375( 77) 7 64.247(116) 0 39 39 H 15 1.088300( 38) 12 111.218( 78) 7 302.584(117) 0 40 40 H 16 1.079150( 39) 3 109.009( 79) 2 124.249(118) 0 41 41 H 16 1.077678( 40) 3 108.816( 80) 2 364.780(119) 0 42 42 H 16 1.079334( 41) 3 109.036( 81) 2 245.089(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.366778 3 7 0 1.141872 0.000000 2.068193 4 6 0 2.319711 -0.007035 1.412895 5 6 0 2.373627 -0.002525 0.053686 6 6 0 1.198090 0.025134 -0.723019 7 6 0 1.271117 -0.071323 -2.237872 8 14 0 -0.370520 -0.376292 -3.210470 9 6 0 -1.321747 -1.823595 -2.442031 10 6 0 0.057308 -0.928680 -4.959243 11 6 0 -1.439746 1.174335 -3.226719 12 14 0 2.521508 1.264409 -2.943930 13 6 0 2.243902 1.639972 -4.764089 14 6 0 4.293927 0.627727 -2.779103 15 6 0 2.297692 2.861897 -1.970368 16 6 0 1.130648 0.005139 3.563382 17 1 0 -0.940567 0.002159 -0.497347 18 1 0 -0.911357 -0.008886 1.924997 19 1 0 3.203363 -0.025760 2.015014 20 1 0 3.331496 -0.035361 -0.413532 21 1 0 1.832222 -0.999315 -2.417521 22 1 0 -2.013496 -2.213920 -3.185999 23 1 0 -1.915513 -1.577105 -1.567555 24 1 0 -0.655641 -2.640948 -2.171038 25 1 0 -0.801649 -1.446219 -5.381636 26 1 0 0.889015 -1.630866 -4.977312 27 1 0 0.297437 -0.110937 -5.627339 28 1 0 -2.343266 0.999798 -3.807621 29 1 0 -0.923629 2.016405 -3.681936 30 1 0 -1.754302 1.487613 -2.233328 31 1 0 2.934363 2.433261 -5.047339 32 1 0 1.243066 1.995016 -4.987906 33 1 0 2.454142 0.789877 -5.405583 34 1 0 4.927871 1.186637 -3.464947 35 1 0 4.383863 -0.421914 -3.052076 36 1 0 4.724887 0.757881 -1.790112 37 1 0 2.929421 3.641758 -2.390616 38 1 0 2.560354 2.767194 -0.920289 39 1 0 1.270121 3.216086 -2.025532 40 1 0 1.700435 -0.838222 3.922059 41 1 0 0.111350 -0.076560 3.903599 42 1 0 1.559710 0.930832 3.915464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366778 0.000000 3 N 2.362476 1.340095 0.000000 4 C 2.716134 2.320181 1.347877 0.000000 5 C 2.374236 2.712623 2.361243 1.360285 0.000000 6 C 1.399574 2.409005 2.791891 2.412716 1.409228 7 C 2.574665 3.822870 4.308595 3.798919 2.543914 8 Si 3.253613 4.607611 5.503927 5.361828 4.280743 9 C 3.322052 4.424878 5.453168 5.605405 4.816710 10 C 5.045772 6.394081 7.171023 6.824370 5.599335 11 C 3.723392 4.955013 6.006656 6.087296 5.166031 12 Si 4.077187 5.151596 5.350094 4.543040 3.257712 13 C 5.515537 6.731429 7.112247 6.393239 5.091716 14 C 5.153180 6.001682 5.815993 4.676889 3.479865 15 C 4.165597 4.960483 5.082947 4.435958 3.508201 16 C 3.738460 2.470518 1.495240 2.457359 3.723308 17 H 1.063967 2.087974 3.304323 3.778693 3.359694 18 H 2.129851 1.068765 2.058235 3.271400 3.780604 19 H 3.784505 3.268395 2.062338 1.069457 2.129744 20 H 3.357249 3.777515 3.309783 2.088144 1.066247 21 H 3.193756 4.321642 4.647240 3.986771 2.719112 22 H 4.371064 5.448247 6.516466 6.693045 5.884954 23 H 2.934907 3.842754 5.005349 5.411591 4.848138 24 H 3.481075 4.463252 5.308177 5.351149 4.592074 25 H 5.629938 6.948042 7.833822 7.614446 6.458278 26 H 5.312599 6.610413 7.236215 6.746738 5.492405 27 H 5.636286 7.001318 7.742518 7.325659 6.049492 28 H 4.581318 5.767574 6.904417 7.071836 6.177656 29 H 4.298329 5.514390 6.433985 6.369526 5.376137 30 H 3.205982 4.272158 5.394802 5.668024 4.948812 31 H 6.325099 7.461377 7.730755 6.933070 5.680486 32 H 5.514028 6.775493 7.333407 6.792468 5.539493 33 H 5.988910 7.246488 7.629107 6.866205 5.517064 34 H 6.139860 7.002685 6.808637 5.658682 4.507665 35 H 5.358305 6.238793 6.075004 4.936477 3.723263 36 H 5.109153 5.732792 5.319671 4.077894 3.083218 37 H 5.249663 5.996826 6.028160 5.305858 4.423157 38 H 3.880684 4.409473 4.312827 3.632906 2.941910 39 H 4.007393 4.843984 5.207518 4.828346 3.987521 40 H 4.356219 3.181753 2.109841 2.714826 4.014460 41 H 3.905937 2.540417 2.106312 3.329459 4.466006 42 H 4.316249 3.129687 2.110319 2.778498 4.055484 6 7 8 9 10 6 C 0.000000 7 C 1.519677 0.000000 8 Si 2.968012 1.932337 0.000000 9 C 3.566845 3.136094 1.894734 0.000000 10 C 4.489625 3.100685 1.883182 3.006496 0.000000 11 C 3.814100 3.142970 1.883601 3.101169 3.108936 12 Si 2.866999 1.961167 3.335682 4.955632 3.865670 13 C 4.475675 3.202594 3.648870 5.486539 3.378942 14 C 3.764944 3.149442 4.790741 6.136644 5.012420 15 C 3.288195 3.119166 4.375281 5.939415 5.321764 16 C 4.286978 5.803458 6.948674 6.739696 8.640556 17 H 2.150654 2.815382 2.798074 2.694526 4.665912 18 H 3.385693 4.700699 5.176921 4.746844 7.012638 19 H 3.394192 4.671477 6.340442 6.601067 7.704102 20 H 2.156586 2.752212 4.652313 5.381938 5.672901 21 H 2.079172 1.099219 2.422602 3.259994 3.100913 22 H 4.625357 4.034644 2.465126 1.088282 3.014045 23 H 3.602074 3.587661 2.555019 1.085368 3.976936 24 H 3.555429 3.212451 2.508063 1.088669 3.348767 25 H 5.278877 4.008734 2.458572 3.009019 1.088149 26 H 4.575683 3.175329 2.506415 3.369312 1.088635 27 H 4.988190 3.526770 2.521475 3.962467 1.082921 28 H 4.796451 4.083525 2.478294 3.298468 3.287556 29 H 4.149944 3.355717 2.500642 4.054808 3.356677 30 H 3.624430 3.403448 2.518690 3.345857 4.068294 31 H 5.245327 4.114903 4.710619 6.559187 4.425817 32 H 4.698054 3.439946 3.374321 5.257522 3.155130 33 H 4.908044 3.489355 3.762603 5.465365 2.982862 34 H 4.772685 4.057096 5.529960 7.011818 5.516328 35 H 3.971587 3.236515 4.757239 5.906848 4.755331 36 H 3.756847 3.580028 5.409893 6.606876 5.888478 37 H 4.342621 4.069432 5.263697 6.924245 5.977942 38 H 3.068154 3.384573 4.869954 6.201754 6.019790 39 H 3.447303 3.294259 4.123222 5.682397 5.220791 40 H 4.751261 6.222315 7.441451 7.113802 9.032473 41 H 4.753624 6.250020 7.136667 6.735942 8.903875 42 H 4.739893 6.241086 7.497553 7.503826 9.191051 11 12 13 14 15 11 C 0.000000 12 Si 3.972357 0.000000 13 C 4.018655 1.879120 0.000000 14 C 5.777037 1.890503 3.027773 0.000000 15 C 4.288908 1.884114 3.049733 3.103308 0.000000 16 C 7.353871 6.772397 8.559134 7.114848 6.336044 17 H 3.012084 4.423236 5.570311 5.744361 4.564452 18 H 5.312193 6.091986 7.577484 7.044772 5.806313 19 H 7.104538 5.169196 7.046380 4.959832 5.004206 20 H 5.669404 2.957769 4.787165 2.638539 3.447694 21 H 4.010653 2.424183 3.555516 2.972877 3.914788 22 H 3.436732 5.720458 5.955526 6.929944 6.769640 23 H 3.248015 5.445710 6.153710 6.699722 6.133359 24 H 4.035551 5.093472 5.784249 5.962567 6.248500 25 H 3.452266 4.932878 4.379648 6.085994 6.308924 26 H 4.044362 3.896447 3.546768 4.639698 5.586682 27 H 3.229970 3.746832 2.756739 4.962863 5.119785 28 H 1.088237 4.947930 4.729352 6.726710 5.327421 29 H 1.087512 3.602655 3.368384 5.474160 3.744493 30 H 1.088078 4.340199 4.734300 6.133380 4.286777 31 H 4.902283 2.441515 1.089163 3.202071 3.171250 32 H 3.312518 2.519135 1.085276 4.006999 3.311986 33 H 4.478573 2.507878 1.085530 3.210841 4.014778 34 H 6.372084 2.463349 3.016119 1.088415 3.458049 35 H 6.040938 2.514705 3.429547 1.088278 4.038021 36 H 6.343499 2.538256 3.972141 1.086632 3.217242 37 H 5.086931 2.474740 3.179695 3.331243 1.088059 38 H 4.884426 2.520911 4.018155 3.322316 1.086566 39 H 3.599302 2.493686 3.306370 4.051034 1.088300 40 H 8.063259 7.227518 9.049086 7.333538 6.983430 41 H 7.403518 7.382121 9.089723 7.915079 6.922291 42 H 7.750278 6.934524 8.735310 7.237752 6.238322 16 17 18 19 20 16 C 0.000000 17 H 4.558449 0.000000 18 H 2.618069 2.422545 0.000000 19 H 2.587382 4.846122 4.115739 0.000000 20 H 4.545461 4.273050 4.844710 2.431943 0.000000 21 H 6.105107 3.518292 5.231218 4.740802 2.681977 22 H 7.769428 3.645687 5.674431 7.684673 6.403252 23 H 6.173257 2.142414 3.957974 6.437730 5.589261 24 H 6.563245 3.141407 4.875515 6.265314 5.076925 25 H 9.265720 5.096408 7.447473 8.530431 6.614791 26 H 8.699331 5.107273 7.315329 7.538250 5.416590 27 H 9.229142 5.278472 7.649143 8.176627 6.032827 28 H 8.209087 3.731054 5.994224 8.106784 6.692856 29 H 7.794862 3.768167 5.961514 7.325144 5.744414 30 H 6.642477 2.425359 4.499081 6.702025 5.612169 31 H 9.126537 6.451959 8.328692 7.483046 5.265356 32 H 8.780476 5.376323 7.513014 7.547661 5.422994 33 H 9.099987 6.019579 8.105677 7.502790 5.135303 34 H 8.075410 6.681932 8.036004 5.871440 3.654152 35 H 7.384447 5.920814 7.278819 5.217846 2.866847 36 H 6.491924 5.860011 6.793910 4.172303 2.113231 37 H 7.204906 5.639855 6.833981 5.738929 4.194250 38 H 5.456768 4.481155 5.277788 4.102446 2.950556 39 H 6.447138 4.189489 5.546708 5.529286 4.173694 40 H 1.079150 5.216539 3.390798 2.560412 4.701308 41 H 1.077678 4.525599 2.228312 3.623517 5.385968 42 H 1.079334 5.156231 3.309259 2.688563 4.776292 21 22 23 24 25 21 H 0.000000 22 H 4.105530 0.000000 23 H 3.886103 1.741980 0.000000 24 H 2.990849 1.748219 1.755913 0.000000 25 H 3.990361 2.622740 3.975555 3.428795 0.000000 26 H 2.800184 3.460249 4.415281 3.358780 1.748117 27 H 3.667112 3.965236 4.850633 4.388089 1.746807 28 H 4.833584 3.289856 3.441119 4.333765 3.291976 29 H 4.276450 4.396524 4.285762 4.903628 3.859226 30 H 4.368282 3.830942 3.140340 4.272699 4.407580 31 H 4.462425 7.038622 7.191191 6.849003 5.396286 32 H 3.989988 5.618471 5.868174 5.747347 4.022186 33 H 3.537867 5.823155 6.279087 5.648326 3.949793 34 H 3.931734 7.734610 7.620385 6.892040 6.590374 35 H 2.692011 6.644955 6.574222 5.576463 5.776294 36 H 3.442222 7.495727 7.042485 6.375518 6.949798 37 H 4.769080 7.704157 7.168497 7.236939 6.982449 38 H 4.118066 7.131973 6.270986 6.415216 6.997108 39 H 4.270739 6.450875 5.773446 6.167218 6.106779 40 H 6.342995 8.136972 6.614898 6.776927 9.653436 41 H 6.615847 7.703615 6.024395 6.638191 9.430012 42 H 6.626192 8.549155 6.959196 7.396682 9.882432 26 27 28 29 30 26 H 0.000000 27 H 1.755757 0.000000 28 H 4.328535 3.393880 0.000000 29 H 4.273905 3.130684 1.750616 0.000000 30 H 4.923564 4.276016 1.750212 1.751601 0.000000 31 H 4.550328 3.709815 5.607592 4.113660 5.549458 32 H 3.643143 2.395439 3.904524 2.529937 4.102361 33 H 2.914281 2.347768 5.060896 3.985557 5.316110 34 H 5.151499 5.272623 7.281606 5.914022 6.801390 35 H 4.169180 4.840202 6.917108 5.874656 6.480255 36 H 5.529763 5.922961 7.354431 6.088400 6.535200 37 H 6.217301 5.611278 6.065401 4.376674 5.157746 38 H 6.212547 5.963283 5.958680 4.508715 4.688032 39 H 5.687811 4.998821 4.598298 2.999241 3.489689 40 H 8.971371 9.679274 8.915032 8.535534 7.431924 41 H 9.049376 9.532816 8.163737 7.936751 6.602209 42 H 9.278664 9.682133 8.653556 8.066345 7.007162 31 32 33 34 35 31 H 0.000000 32 H 1.748164 0.000000 33 H 1.749190 1.758840 0.000000 34 H 2.834098 4.068252 3.169042 0.000000 35 H 3.772817 4.410623 3.275859 1.747525 0.000000 36 H 4.077057 4.886662 4.269536 1.740720 1.760900 37 H 2.918675 3.507345 4.177217 3.342994 4.366504 38 H 4.157394 4.344768 4.902950 3.818191 4.247365 39 H 3.537490 3.204278 4.325868 4.423767 4.897369 40 H 9.626800 9.360763 9.498614 8.311694 7.484160 41 H 9.715342 9.199514 9.638477 8.893256 8.170376 42 H 9.191235 8.972332 9.364923 8.116675 7.638873 36 37 38 39 40 36 H 0.000000 37 H 3.449789 0.000000 38 H 3.078820 1.750124 0.000000 39 H 4.246599 1.751503 1.757204 0.000000 40 H 6.657609 7.837761 6.098100 7.210854 0.000000 41 H 7.375592 7.834829 6.111829 6.880324 1.762288 42 H 6.527010 6.999420 5.268589 6.371945 1.774655 41 42 41 H 0.000000 42 H 1.764291 0.000000 Interatomic angles: C1-C2-N3=121.561 C2-N3-C4=119.3489 N3-C4-C5=121.3594 C2-C1-C6=121.1044 C1-C6-C7=123.7077 C6-C7-Si8=118.0942 C7-Si8-C9=110.0557 C7-Si8-C10=108.7047 C9-Si8-C10=105.4629 C7-Si8-C11=110.8959 C9-Si8-C11=110.3248 C10-Si8-C11=111.2491 C6-C7-Si12=110.2602 Si8-C7-Si12=117.9009 C7-Si12-C13=112.9953 C7-Si12-C14=109.6933 C13-Si12-C14=106.8738 C7-Si12-C15=108.4037 C13-Si12-C15=108.2704 C14-Si12-C15=110.6015 C2-N3-C16=121.1308 C4-N3-C16=119.5203 C2-C1-H17=117.8686 C6-C1-H17=121.0133 C1-C2-H18=121.4868 N3-C2-H18=116.9499 N3-C4-H19=116.6409 C5-C4-H19=121.9972 C4-C5-H20=118.2518 C6-C7-H21=103.9473 Si8-C7-H21=102.6013 Si12-C7-H21=100.9937 Si8-C9-H22=108.4107 Si8-C9-H23=115.3366 H22-C9-H23=106.5294 Si8-C9-H24=111.5473 H22-C9-H24=106.8463 H23-C9-H24=107.7385 Si8-C10-H25=108.7021 Si8-C10-H26=112.221 H25-C10-H26=106.8492 Si8-C10-H27=113.6897 H25-C10-H27=107.1398 H26-C10-H27=107.9038 Si8-C11-H28=110.1128 Si8-C11-H29=111.817 H28-C11-H29=107.1441 Si8-C11-H30=113.1568 H28-C11-H30=107.0679 H29-C11-H30=107.2428 Si12-C13-H31=107.687 Si12-C13-H32=113.6645 H31-C13-H32=107.02 Si12-C13-H33=112.7854 H31-C13-H33=107.0928 H32-C13-H33=108.2357 Si12-C14-H34=108.5534 Si12-C14-H35=112.3604 H34-C14-H35=106.8034 Si12-C14-H36=114.2578 H34-C14-H36=106.3201 H35-C14-H36=108.122 Si12-C15-H37=109.8258 Si12-C15-H38=113.3754 H37-C15-H38=107.1806 Si12-C15-H39=111.2177 H37-C15-H39=107.1792 H38-C15-H39=107.7941 N3-C16-H40=109.0085 N3-C16-H41=108.8155 H40-C16-H41=109.5859 N3-C16-H42=109.0356 H40-C16-H42=110.6065 H41-C16-H42=109.7568 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.559468 -1.136827 0.340897 2 6 0 2.921291 -1.147995 0.456637 3 7 0 3.671500 -0.131064 0.010663 4 6 0 3.072040 0.926036 -0.572397 5 6 0 1.719857 0.987435 -0.707331 6 6 0 0.891119 -0.046728 -0.228142 7 6 0 -0.607992 -0.011850 -0.474850 8 14 0 -1.628844 -1.609800 -0.102907 9 6 0 -0.801428 -3.111734 -0.908881 10 6 0 -3.312147 -1.458039 -0.933472 11 6 0 -1.805098 -1.877575 1.753213 12 14 0 -1.351745 1.707882 0.104398 13 6 0 -3.204911 1.641174 0.408402 14 6 0 -1.061846 3.010731 -1.234460 15 6 0 -0.507152 2.210012 1.712010 16 6 0 5.160393 -0.151048 0.146832 17 1 0 1.021481 -1.974176 0.716984 18 1 0 3.437154 -1.972721 0.899323 19 1 0 3.713057 1.704187 -0.929211 20 1 0 1.299770 1.834516 -1.200143 21 1 0 -0.694739 0.079390 -1.566836 22 1 0 -1.545608 -3.898797 -1.014178 23 1 0 0.025380 -3.541022 -0.351993 24 1 0 -0.442438 -2.880928 -1.910407 25 1 0 -3.734248 -2.454063 -1.051101 26 1 0 -3.242044 -1.025335 -1.929956 27 1 0 -4.026085 -0.873802 -0.366307 28 1 0 -2.411910 -2.759653 1.948089 29 1 0 -2.296278 -1.037082 2.237976 30 1 0 -0.852076 -2.028068 2.256220 31 1 0 -3.513385 2.614708 0.787019 32 1 0 -3.498555 0.904571 1.149356 33 1 0 -3.773230 1.456599 -0.497866 34 1 0 -1.757068 3.832689 -1.074158 35 1 0 -1.253977 2.626645 -2.234417 36 1 0 -0.066465 3.446508 -1.225255 37 1 0 -0.953799 3.126092 2.093031 38 1 0 0.557769 2.394549 1.600139 39 1 0 -0.633895 1.447705 2.478313 40 1 0 5.604297 -0.018790 -0.827858 41 1 0 5.459450 -1.103051 0.553828 42 1 0 5.463632 0.642075 0.813139 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5545057 0.3056848 0.2303721 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1420.1152473811 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.66330287 A.U. after 8 cycles Convg = 0.9559D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000668723 0.010652049 -0.000710632 2 6 -0.000013201 -0.000004949 -0.000018774 3 7 0.000024263 0.000007270 0.000007066 4 6 -0.000010774 -0.000003985 0.000019729 5 6 0.000007616 0.000050042 -0.000038602 6 6 -0.001291367 -0.014118711 0.000841269 7 6 0.007003702 -0.001003281 0.000408791 8 14 0.000010564 -0.000009058 0.000000116 9 6 0.000009251 -0.000024008 -0.000020431 10 6 -0.000020120 0.000025549 -0.000023440 11 6 0.000007228 0.000007858 0.000016186 12 14 -0.005070969 0.004453901 -0.000539398 13 6 0.000031105 0.000009486 -0.000005377 14 6 0.000028518 0.000029098 0.000005271 15 6 0.000003085 -0.000019627 -0.000000215 16 6 0.000000810 -0.000003119 -0.000000646 17 1 0.000000928 -0.000003491 0.000000590 18 1 -0.000000016 0.000003381 -0.000000017 19 1 0.000000049 -0.000000173 0.000000774 20 1 -0.000002679 -0.000022591 0.000001902 21 1 -0.000014612 -0.000013380 0.000005454 22 1 -0.000000948 -0.000004316 0.000003610 23 1 -0.000003222 0.000025512 0.000008871 24 1 0.000000318 -0.000000951 -0.000002571 25 1 -0.000010319 -0.000006175 0.000010429 26 1 -0.000005439 -0.000007165 0.000004351 27 1 -0.000032773 -0.000050800 0.000008924 28 1 -0.000001868 -0.000003403 0.000003296 29 1 -0.000006570 -0.000001117 -0.000000195 30 1 -0.000007807 -0.000005426 0.000000618 31 1 0.000008447 0.000003370 0.000008644 32 1 0.000021318 0.000005574 0.000005849 33 1 0.000014844 0.000030694 0.000011490 34 1 0.000004368 -0.000007389 0.000000279 35 1 -0.000009057 -0.000002878 -0.000010683 36 1 -0.000004561 0.000017721 -0.000005952 37 1 0.000004776 -0.000000526 0.000002071 38 1 -0.000003605 -0.000007489 0.000013132 39 1 -0.000001813 0.000002246 -0.000011904 40 1 -0.000002236 -0.000001230 -0.000000014 41 1 -0.000000738 0.000002831 -0.000000184 42 1 0.000002230 -0.000001343 0.000000323 ------------------------------------------------------------------- Cartesian Forces: Max 0.014118711 RMS 0.001808756 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000028( 1) 3 N 2 0.000011( 2) 1 -0.000076( 42) 4 C 3 0.000003( 3) 2 -0.000032( 43) 1 0.000075( 82) 0 5 C 4 0.000037( 4) 3 0.000010( 44) 2 0.000062( 83) 0 6 C 1 -0.000006( 5) 2 -0.000091( 45) 3 0.000064( 84) 0 7 C 6 -0.000022( 6) 1 0.000013( 46) 2 0.000048( 85) 0 8 Si 7 0.000056( 7) 6 -0.000492( 47) 1 -0.000130( 86) 0 9 C 8 -0.000004( 8) 7 -0.000005( 48) 6 0.000007( 87) 0 10 C 8 -0.000005( 9) 7 0.000297( 49) 6 0.000172( 88) 0 11 C 8 0.000003( 10) 7 0.000005( 50) 6 -0.000086( 89) 0 12 Si 7 0.000093( 11) 6 -0.000517( 51) 1 -0.023432( 90) 0 13 C 12 -0.000021( 12) 7 0.000370( 52) 6 -0.000025( 91) 0 14 C 12 0.000005( 13) 7 0.000132( 53) 6 -0.000033( 92) 0 15 C 12 -0.000020( 14) 7 -0.000047( 54) 6 0.000019( 93) 0 16 C 3 -0.000001( 15) 2 -0.000001( 55) 1 -0.000001( 94) 0 17 H 1 -0.000001( 16) 2 0.000000( 56) 3 -0.000006( 95) 0 18 H 2 0.000000( 17) 1 0.000000( 57) 6 -0.000006( 96) 0 19 H 4 0.000000( 18) 3 -0.000001( 58) 2 0.000000( 97) 0 20 H 5 -0.000003( 19) 4 -0.000002( 59) 3 0.000040( 98) 0 21 H 7 0.000003( 20) 6 -0.000013( 60) 1 0.000039( 99) 0 22 H 9 0.000000( 21) 8 0.000012( 61) 7 0.000002( 100) 0 23 H 9 0.000015( 22) 8 -0.000047( 62) 7 0.000005( 101) 0 24 H 9 0.000000( 23) 8 -0.000001( 63) 7 -0.000005( 102) 0 25 H 10 0.000007( 24) 8 -0.000027( 64) 7 -0.000011( 103) 0 26 H 10 0.000000( 25) 8 -0.000007( 65) 7 0.000018( 104) 0 27 H 10 -0.000051( 26) 8 0.000044( 66) 7 -0.000048( 105) 0 28 H 11 0.000000( 27) 8 -0.000004( 67) 7 0.000009( 106) 0 29 H 11 -0.000004( 28) 8 0.000009( 68) 7 0.000005( 107) 0 30 H 11 0.000001( 29) 8 -0.000001( 69) 7 -0.000018( 108) 0 31 H 13 0.000006( 30) 12 -0.000023( 70) 7 0.000003( 109) 0 32 H 13 -0.000019( 31) 12 0.000000( 71) 7 0.000024( 110) 0 33 H 13 -0.000028( 32) 12 0.000008( 72) 7 -0.000042( 111) 0 34 H 14 -0.000001( 33) 12 0.000015( 73) 7 -0.000008( 112) 0 35 H 14 0.000005( 34) 12 -0.000023( 74) 7 0.000015( 113) 0 36 H 14 -0.000005( 35) 12 -0.000020( 75) 7 -0.000030( 114) 0 37 H 15 0.000002( 36) 12 -0.000001( 76) 7 -0.000010( 115) 0 38 H 15 0.000012( 37) 12 -0.000009( 77) 7 -0.000015( 116) 0 39 H 15 0.000003( 38) 12 -0.000011( 78) 7 -0.000020( 117) 0 40 H 16 0.000000( 39) 3 0.000000( 79) 2 -0.000005( 118) 0 41 H 16 0.000000( 40) 3 -0.000001( 80) 2 -0.000006( 119) 0 42 H 16 0.000000( 41) 3 0.000001( 81) 2 -0.000005( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.023431614 RMS 0.002140717 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 22 out of a maximum of 130 on scan point 5 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 2 3 4 6 5 7 8 10 9 11 13 12 15 17 16 14 18 20 19 22 21 Trust test=-1.71D+00 RLast= 5.19D-02 DXMaxT set to 5.00D-02 Eigenvalues --- 0.00028 0.00042 0.00174 0.00252 0.00349 Eigenvalues --- 0.00479 0.00648 0.01264 0.03073 0.03607 Eigenvalues --- 0.04123 0.06125 0.07611 0.07664 0.07747 Eigenvalues --- 0.07812 0.07863 0.08003 0.08105 0.08132 Eigenvalues --- 0.08187 0.08413 0.08580 0.08789 0.09193 Eigenvalues --- 0.09805 0.10388 0.12103 0.12319 0.15646 Eigenvalues --- 0.16768 0.17330 0.17778 0.18323 0.18476 Eigenvalues --- 0.18643 0.19086 0.19536 0.19821 0.20024 Eigenvalues --- 0.20348 0.20521 0.20934 0.21764 0.22223 Eigenvalues --- 0.23035 0.24105 0.24297 0.26038 0.28244 Eigenvalues --- 0.29722 0.30003 0.30184 0.30310 0.31072 Eigenvalues --- 0.31121 0.31384 0.31687 0.31913 0.32327 Eigenvalues --- 0.32469 0.32619 0.32846 0.33412 0.33629 Eigenvalues --- 0.33732 0.34018 0.34120 0.34377 0.34963 Eigenvalues --- 0.35112 0.35156 0.35663 0.36398 0.37334 Eigenvalues --- 0.37641 0.38278 0.38313 0.38348 0.38397 Eigenvalues --- 0.38413 0.38474 0.38510 0.38520 0.38561 Eigenvalues --- 0.38609 0.38750 0.38851 0.39037 0.39175 Eigenvalues --- 0.39292 0.39438 0.39502 0.39757 0.40309 Eigenvalues --- 0.40705 0.40931 0.41157 0.41247 0.41318 Eigenvalues --- 0.41621 0.43691 0.44552 0.44653 0.47252 Eigenvalues --- 0.48039 0.48409 0.49208 0.51828 0.56216 Eigenvalues --- 0.57996 0.59825 0.61774 0.73593 0.77125 Eigenvalues --- 0.81842 2.06551 3.45725 24.159081000.00000 RFO step: Lambda=-2.77459473D-07. Quartic linear search produced a step of -0.85926. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.58284 -0.00003 -0.00001 0.00002 0.00001 2.58285 r2 2.53241 0.00001 0.00001 0.00000 0.00000 2.53241 r3 2.54712 0.00000 -0.00001 0.00001 0.00000 2.54712 r4 2.57057 0.00004 0.00001 0.00000 0.00001 2.57058 r5 2.64481 -0.00001 0.00000 -0.00002 -0.00002 2.64479 r6 2.87177 -0.00002 0.00005 0.00006 0.00011 2.87189 r7 3.65159 0.00006 -0.00010 0.00011 0.00001 3.65159 r8 3.58053 0.00000 -0.00047 0.00023 -0.00024 3.58028 r9 3.55870 0.00000 0.00012 -0.00012 0.00000 3.55870 r10 3.55949 0.00000 0.00009 -0.00003 0.00005 3.55955 r11 3.70607 0.00009 0.00025 0.00000 0.00025 3.70632 r12 3.55102 -0.00002 -0.00011 0.00000 -0.00011 3.55091 r13 3.57253 0.00000 0.00001 0.00002 0.00004 3.57257 r14 3.56046 -0.00002 0.00001 -0.00003 -0.00002 3.56044 r15 2.82559 0.00000 0.00000 0.00000 0.00001 2.82560 r16 2.01061 0.00000 -0.00001 -0.00002 -0.00003 2.01058 r17 2.01967 0.00000 0.00000 0.00000 -0.00001 2.01967 r18 2.02098 0.00000 0.00001 0.00001 0.00001 2.02099 r19 2.01491 0.00000 0.00000 0.00000 0.00000 2.01491 r20 2.07722 0.00000 0.00001 0.00001 0.00002 2.07725 r21 2.05656 0.00000 0.00010 -0.00005 0.00005 2.05660 r22 2.05105 0.00001 -0.00019 0.00010 -0.00009 2.05096 r23 2.05729 0.00000 0.00006 -0.00003 0.00003 2.05732 r24 2.05630 0.00001 0.00000 0.00003 0.00003 2.05633 r25 2.05722 0.00000 -0.00004 0.00002 -0.00002 2.05720 r26 2.04642 -0.00005 0.00004 -0.00006 -0.00002 2.04640 r27 2.05647 0.00000 0.00001 0.00001 0.00001 2.05648 r28 2.05510 0.00000 0.00007 -0.00002 0.00005 2.05515 r29 2.05617 0.00000 -0.00007 0.00001 -0.00006 2.05611 r30 2.05822 0.00001 0.00002 0.00000 0.00002 2.05824 r31 2.05087 -0.00002 0.00002 0.00000 0.00002 2.05089 r32 2.05135 -0.00003 -0.00006 0.00000 -0.00006 2.05129 r33 2.05681 0.00000 -0.00001 -0.00001 -0.00002 2.05679 r34 2.05655 0.00000 0.00000 0.00001 0.00002 2.05657 r35 2.05344 -0.00001 -0.00001 -0.00001 -0.00001 2.05342 r36 2.05613 0.00000 0.00001 0.00001 0.00002 2.05615 r37 2.05331 0.00001 -0.00002 0.00000 -0.00001 2.05330 r38 2.05659 0.00000 0.00003 -0.00001 0.00002 2.05661 r39 2.03930 0.00000 0.00003 0.00002 0.00005 2.03935 r40 2.03652 0.00000 -0.00001 -0.00001 -0.00001 2.03650 r41 2.03965 0.00000 -0.00002 -0.00002 -0.00004 2.03960 a1 2.12164 -0.00008 0.00000 0.00000 0.00001 2.12165 a2 2.08303 -0.00003 -0.00001 0.00001 0.00000 2.08303 a3 2.11812 0.00001 0.00000 0.00000 0.00000 2.11812 a4 2.11367 -0.00009 0.00000 -0.00003 -0.00002 2.11365 a5 2.15911 0.00001 0.00013 -0.00001 0.00012 2.15923 a6 2.06113 -0.00049 -0.00019 -0.00030 -0.00049 2.06064 a7 1.92083 0.00000 -0.00019 -0.00006 -0.00024 1.92059 a8 1.89725 0.00030 0.00083 0.00011 0.00094 1.89819 a9 1.93550 0.00001 -0.00002 0.00000 -0.00001 1.93549 a10 1.92440 -0.00052 -0.00041 -0.00002 -0.00043 1.92397 a11 1.97214 0.00037 0.00048 0.00008 0.00056 1.97270 a12 1.91451 0.00013 0.00012 0.00003 0.00014 1.91465 a13 1.89200 -0.00005 -0.00021 0.00006 -0.00014 1.89186 a14 2.11413 0.00000 0.00007 0.00007 0.00014 2.11427 a15 2.05720 0.00000 -0.00001 0.00000 -0.00002 2.05718 a16 2.12035 0.00000 -0.00001 -0.00001 -0.00002 2.12033 a17 2.03577 0.00000 -0.00001 -0.00002 -0.00002 2.03575 a18 2.06388 0.00000 -0.00001 0.00001 -0.00001 2.06388 a19 1.81422 -0.00001 -0.00009 0.00000 -0.00009 1.81413 a20 1.89212 0.00001 -0.00021 0.00014 -0.00007 1.89206 a21 2.01300 -0.00005 0.00185 -0.00094 0.00090 2.01391 a22 1.94687 0.00000 -0.00164 0.00077 -0.00087 1.94600 a23 1.89721 -0.00003 -0.00020 -0.00020 -0.00040 1.89681 a24 1.95863 -0.00001 0.00046 -0.00020 0.00026 1.95888 a25 1.98426 0.00004 -0.00025 0.00037 0.00011 1.98437 a26 1.92183 0.00000 -0.00019 -0.00001 -0.00020 1.92164 a27 1.95157 0.00001 -0.00038 0.00012 -0.00026 1.95132 a28 1.97496 0.00000 0.00071 -0.00018 0.00053 1.97549 a29 1.87949 -0.00002 -0.00019 -0.00004 -0.00024 1.87926 a30 1.98382 0.00000 -0.00026 0.00006 -0.00020 1.98362 a31 1.96848 0.00001 0.00041 -0.00004 0.00037 1.96885 a32 1.89461 0.00002 0.00000 0.00003 0.00003 1.89464 a33 1.96106 -0.00002 0.00005 -0.00011 -0.00006 1.96099 a34 1.99417 -0.00002 -0.00010 0.00006 -0.00003 1.99414 a35 1.91682 0.00000 -0.00008 -0.00003 -0.00011 1.91671 a36 1.97877 -0.00001 0.00025 0.00006 0.00031 1.97909 a37 1.94111 -0.00001 -0.00018 -0.00004 -0.00021 1.94090 a38 1.90256 0.00000 0.00004 0.00004 0.00008 1.90264 a39 1.89919 0.00000 -0.00001 -0.00001 -0.00002 1.89917 a40 1.90303 0.00000 -0.00004 -0.00003 -0.00007 1.90296 d1 -0.00599 0.00007 0.00002 -0.00003 -0.00001 -0.00600 d2 0.01000 0.00006 0.00011 0.00006 0.00017 0.01017 d3 -0.02098 0.00006 -0.00014 0.00001 -0.00013 -0.02110 d4 3.06402 0.00005 0.00021 0.00004 0.00025 3.06427 d6 5.42439 0.00001 -0.00478 0.00172 -0.00307 5.42132 d7 3.41655 0.00017 -0.00394 0.00146 -0.00248 3.41407 d8 1.27671 -0.00009 -0.00395 0.00126 -0.00269 1.27402 d10 3.49408 -0.00002 0.00176 -0.00117 0.00059 3.49467 d11 1.41486 -0.00003 0.00115 -0.00106 0.00010 1.41496 d12 5.58862 0.00002 0.00130 -0.00107 0.00024 5.58886 d13 3.13758 0.00000 0.00084 0.00067 0.00151 3.13909 d14 3.14389 -0.00001 0.00016 -0.00002 0.00014 3.14403 d15 3.13037 -0.00001 -0.00021 -0.00001 -0.00022 3.13015 d16 3.16150 0.00000 0.00008 0.00001 0.00009 3.16159 d17 3.17021 0.00004 0.00011 -0.00003 0.00008 3.17029 d18 4.23286 0.00004 -0.00018 0.00018 0.00000 4.23286 d19 3.50715 0.00000 -0.02073 0.00945 -0.01129 3.49586 d20 1.42498 0.00000 -0.02225 0.01017 -0.01208 1.41290 d21 5.55574 -0.00001 -0.02193 0.01005 -0.01189 5.54385 d22 2.77711 -0.00001 -0.00868 0.00440 -0.00428 2.77283 d23 0.71832 0.00002 -0.00876 0.00466 -0.00410 0.71422 d24 4.85804 -0.00005 -0.00889 0.00442 -0.00447 4.85357 d25 3.10585 0.00001 -0.00244 0.00152 -0.00093 3.10492 d26 1.02899 0.00001 -0.00200 0.00144 -0.00056 1.02843 d27 5.19630 -0.00002 -0.00222 0.00142 -0.00080 5.19550 d28 3.07698 0.00000 0.00055 -0.00008 0.00047 3.07744 d29 1.01101 0.00002 0.00084 -0.00008 0.00076 1.01177 d30 5.13544 -0.00004 0.00072 -0.00016 0.00056 5.13600 d31 2.79909 -0.00001 -0.00046 0.00010 -0.00036 2.79873 d32 0.74150 0.00001 -0.00047 0.00017 -0.00031 0.74119 d33 4.86640 -0.00003 -0.00051 0.00018 -0.00033 4.86607 d34 3.21331 -0.00001 -0.00190 -0.00111 -0.00302 3.21029 d35 1.12133 -0.00002 -0.00205 -0.00112 -0.00317 1.11816 d36 5.28108 -0.00002 -0.00211 -0.00115 -0.00326 5.27782 d37 2.16855 0.00000 -0.00907 -0.00797 -0.01704 2.15151 d38 6.36661 -0.00001 -0.00929 -0.00816 -0.01745 6.34917 d39 4.27760 0.00000 -0.00903 -0.00793 -0.01697 4.26064 d5 6.20146 -0.00013 -0.00035 -0.00011 -0.00046 6.20100 d9 2.35619 -0.02343 0.00000 0.00000 0.00000 2.35619 Item Value Threshold Converged? Maximum Force 0.000517 0.002500 YES RMS Force 0.000086 0.001667 YES Maximum Displacement 0.017447 0.010000 NO RMS Displacement 0.003435 0.006667 YES Predicted change in Energy=-4.012375D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.366784( 1) 3 3 N 2 1.340096( 2) 1 121.561( 42) 4 4 C 3 1.347878( 3) 2 119.349( 43) 1 -0.344( 82) 0 5 5 C 4 1.360292( 4) 3 121.359( 44) 2 0.583( 83) 0 6 6 C 1 1.399562( 5) 2 121.103( 45) 3 -1.209( 84) 0 7 7 C 6 1.519736( 6) 1 123.715( 46) 2 175.570( 85) 0 8 8 Si 7 1.932341( 7) 6 118.066( 47) 1 355.291( 86) 0 9 9 C 8 1.894605( 8) 7 110.042( 48) 6 310.619( 87) 0 10 10 C 8 1.883184( 9) 7 108.758( 49) 6 195.612( 88) 0 11 11 C 8 1.883630( 10) 7 110.895( 50) 6 72.996( 89) 0 12 12 Si 7 1.961298( 11) 6 110.235( 51) 1 135.000( 90) 0 13 13 C 12 1.879063( 12) 7 113.028( 52) 6 200.230( 91) 0 14 14 C 12 1.890522( 13) 7 109.702( 53) 6 81.071( 92) 0 15 15 C 12 1.884102( 14) 7 108.395( 54) 6 320.218( 93) 0 16 16 C 3 1.495243( 15) 2 121.139( 55) 1 179.857( 94) 0 17 17 H 1 1.063953( 16) 2 117.868( 56) 3 180.140( 95) 0 18 18 H 2 1.068761( 17) 1 121.486( 57) 6 179.344( 96) 0 19 19 H 4 1.069464( 18) 3 116.640( 58) 2 181.146( 97) 0 20 20 H 5 1.066246( 19) 4 118.251( 59) 3 181.644( 98) 0 21 21 H 7 1.099232( 20) 6 103.942( 60) 1 242.525( 99) 0 22 22 H 9 1.088308( 21) 8 108.407( 61) 7 200.298(100) 0 23 23 H 9 1.085321( 22) 8 115.388( 62) 7 80.953(101) 0 24 24 H 9 1.088687( 23) 8 111.497( 63) 7 317.639(102) 0 25 25 H 10 1.088164( 24) 8 108.679( 64) 7 158.872(103) 0 26 26 H 10 1.088624( 25) 8 112.236( 65) 7 40.922(104) 0 27 27 H 10 1.082911( 26) 8 113.696( 66) 7 278.089(105) 0 28 28 H 11 1.088243( 27) 8 110.102( 67) 7 177.899(106) 0 29 29 H 11 1.087539( 28) 8 111.802( 68) 7 58.925(107) 0 30 30 H 11 1.088049( 29) 8 113.187( 69) 7 297.680(108) 0 31 31 H 13 1.089174( 30) 12 107.674( 70) 7 176.325(109) 0 32 32 H 13 1.085287( 31) 12 113.653( 71) 7 57.970(110) 0 33 33 H 13 1.085496( 32) 12 112.807( 72) 7 294.271(111) 0 34 34 H 14 1.088406( 33) 12 108.555( 73) 7 160.355(112) 0 35 35 H 14 1.088288( 34) 12 112.357( 74) 7 42.467(113) 0 36 36 H 14 1.086626( 35) 12 114.256( 75) 7 278.805(114) 0 37 37 H 15 1.088067( 36) 12 109.820( 76) 7 183.936(115) 0 38 38 H 15 1.086559( 37) 12 113.393( 77) 7 64.066(116) 0 39 39 H 15 1.088311( 38) 12 111.205( 78) 7 302.397(117) 0 40 40 H 16 1.079178( 39) 3 109.013( 79) 2 123.272(118) 0 41 41 H 16 1.077672( 40) 3 108.815( 80) 2 363.780(119) 0 42 42 H 16 1.079312( 41) 3 109.032( 81) 2 244.117(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.366784 3 7 0 1.141868 0.000000 2.068206 4 6 0 2.319715 -0.007051 1.412919 5 6 0 2.373644 -0.002360 0.053705 6 6 0 1.198093 0.025287 -0.722985 7 6 0 1.271331 -0.070842 -2.237909 8 14 0 -0.370546 -0.376394 -3.209927 9 6 0 -1.317857 -1.827617 -2.444367 10 6 0 0.055139 -0.924271 -4.960642 11 6 0 -1.442549 1.172392 -3.221564 12 14 0 2.522050 1.265414 -2.942758 13 6 0 2.245354 1.643378 -4.762501 14 6 0 4.294526 0.628869 -2.777795 15 6 0 2.297858 2.862109 -1.968004 16 6 0 1.130842 0.003204 3.563405 17 1 0 -0.940563 0.002292 -0.497325 18 1 0 -0.911363 -0.008805 1.924987 19 1 0 3.203351 -0.025861 2.015071 20 1 0 3.331513 -0.035290 -0.413503 21 1 0 1.832483 -0.998815 -2.417592 22 1 0 -2.017709 -2.210058 -3.184881 23 1 0 -1.902206 -1.588055 -1.561719 24 1 0 -0.650538 -2.648543 -2.187453 25 1 0 -0.802486 -1.445832 -5.380826 26 1 0 0.890405 -1.622098 -4.982293 27 1 0 0.288758 -0.104484 -5.628524 28 1 0 -2.345726 0.997758 -3.802982 29 1 0 -0.927849 2.016480 -3.674707 30 1 0 -1.757787 1.482689 -2.227486 31 1 0 2.936615 2.436495 -5.044322 32 1 0 1.244891 1.999721 -4.985974 33 1 0 2.454974 0.794119 -5.405246 34 1 0 4.928548 1.188016 -3.463359 35 1 0 4.384563 -0.420685 -3.051110 36 1 0 4.725255 0.758782 -1.788679 37 1 0 2.932008 3.641426 -2.385627 38 1 0 2.557141 2.766089 -0.917212 39 1 0 1.270975 3.217866 -2.026038 40 1 0 1.686874 -0.849811 3.920923 41 1 0 0.110351 -0.061990 3.903585 42 1 0 1.574848 0.921340 3.916676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366784 0.000000 3 N 2.362486 1.340096 0.000000 4 C 2.716150 2.320185 1.347878 0.000000 5 C 2.374252 2.712631 2.361248 1.360292 0.000000 6 C 1.399562 2.408984 2.791872 2.412710 1.409231 7 C 2.574789 3.822972 4.308644 3.798911 2.543870 8 Si 3.253092 4.607087 5.503431 5.361401 4.280393 9 C 3.324434 4.427392 5.454700 5.605805 4.816545 10 C 5.046314 6.394813 7.172166 6.825825 5.600809 11 C 3.719398 4.950594 6.002948 6.084747 5.164373 12 Si 4.076989 5.151132 5.349387 4.542250 3.257003 13 C 5.515770 6.731302 7.111746 6.392593 5.091242 14 C 5.153113 6.001330 5.815364 4.676147 3.479314 15 C 4.164716 4.959096 5.081237 4.434320 3.506883 16 C 3.738539 2.470619 1.495243 2.457258 3.723249 17 H 1.063953 2.087957 3.304311 3.778694 3.359705 18 H 2.129844 1.068761 2.058239 3.271404 3.780609 19 H 3.784526 3.268395 2.062330 1.069464 2.129771 20 H 3.357262 3.777519 3.309784 2.088145 1.066246 21 H 3.193802 4.321703 4.647253 3.986703 2.719022 22 H 4.370237 5.447307 6.516303 6.693748 5.886115 23 H 2.929040 3.836201 4.996465 5.401173 4.838069 24 H 3.496130 4.480019 5.323357 5.363074 4.601168 25 H 5.629183 6.947276 7.833200 7.614014 6.457982 26 H 5.314816 6.613229 7.239059 6.749077 5.494072 27 H 5.636894 7.002044 7.744570 7.329133 6.053503 28 H 4.578277 5.764063 6.901426 7.069767 6.176303 29 H 4.293084 5.508514 6.428917 6.365947 5.373697 30 H 3.201542 4.266961 5.390671 5.665501 4.947517 31 H 6.324982 7.460730 7.729533 6.931626 5.679333 32 H 5.514397 6.775409 7.332869 6.791776 5.539023 33 H 5.989508 7.246924 7.629374 6.866406 5.517348 34 H 6.139774 7.002303 6.807976 5.657939 4.507135 35 H 5.358231 6.238521 6.074491 4.935812 3.722723 36 H 5.109125 5.732428 5.319020 4.077174 3.082822 37 H 5.248606 5.994768 6.025049 5.302380 4.420326 38 H 3.877047 4.405321 4.308940 3.629901 2.939500 39 H 4.009348 4.845749 5.209047 4.829738 3.988868 40 H 4.352167 3.176688 2.109921 2.720444 4.018109 41 H 3.905637 2.539957 2.106297 3.329824 4.466277 42 H 4.320806 3.135437 2.110256 2.772280 4.051400 6 7 8 9 10 6 C 0.000000 7 C 1.519736 0.000000 8 Si 2.967634 1.932341 0.000000 9 C 3.567410 3.135727 1.894605 0.000000 10 C 4.490628 3.101732 1.883184 3.005460 0.000000 11 C 3.812051 3.142985 1.883630 3.101554 3.108610 12 Si 2.866735 1.961298 3.336769 4.955817 3.866811 13 C 4.475786 3.203253 3.651424 5.487989 3.380699 14 C 3.764897 3.149727 4.791679 6.135499 5.014925 15 C 3.287417 3.119103 4.376146 5.940863 5.321874 16 C 4.286975 5.803488 6.948114 6.741021 8.641570 17 H 2.150651 2.815574 2.797594 2.698498 4.665955 18 H 3.385664 4.700820 5.176383 4.750218 7.013137 19 H 3.394205 4.671463 6.340048 6.601078 7.705774 20 H 2.156601 2.752103 4.652051 5.380844 5.674627 21 H 2.079164 1.099232 2.422506 3.257648 3.103484 22 H 4.625914 4.036185 2.464974 1.088308 3.017163 23 H 3.594190 3.581970 2.555522 1.085321 3.978000 24 H 3.565314 3.215691 2.507291 1.088687 3.340909 25 H 5.278445 4.008646 2.458266 3.005688 1.088164 26 H 4.577145 3.175397 2.506603 3.370420 1.088624 27 H 4.990795 3.530276 2.521553 3.960967 1.082911 28 H 4.794865 4.083437 2.478173 3.299256 3.286111 29 H 4.146944 3.355249 2.500491 4.054988 3.356771 30 H 3.622813 3.404280 2.519091 3.346446 4.068206 31 H 5.245029 4.115320 4.713243 6.560712 4.427714 32 H 4.698261 3.440900 3.377855 5.260795 3.156879 33 H 4.908606 3.490156 3.764716 5.465762 2.984920 34 H 4.772618 4.057300 5.531004 7.010704 5.518490 35 H 3.971478 3.236649 4.757966 5.904675 4.758553 36 H 3.756939 3.580457 5.410708 6.605951 5.891010 37 H 4.341348 4.069472 5.265854 6.926416 5.979354 38 H 3.065409 3.383153 4.868582 6.200802 6.018978 39 H 3.449032 3.295526 4.124911 5.686295 5.219910 40 H 4.750851 6.221790 7.436808 7.106435 9.030520 41 H 4.753521 6.250273 7.136677 6.741937 8.906240 42 H 4.740392 6.241431 7.500476 7.509153 9.193616 11 12 13 14 15 11 C 0.000000 12 Si 3.975479 0.000000 13 C 4.024543 1.879063 0.000000 14 C 5.779825 1.890522 3.027770 0.000000 15 C 4.291527 1.884102 3.049143 3.103192 0.000000 16 C 7.350180 6.771912 8.558797 7.114153 6.334963 17 H 3.007092 4.423269 5.570902 5.744501 4.563860 18 H 5.307011 6.091544 7.577404 7.044435 5.804880 19 H 7.102291 5.168330 7.045537 4.958921 5.002517 20 H 5.668806 2.957058 4.786590 2.637873 3.446713 21 H 4.010778 2.424466 3.556718 2.973341 3.914771 22 H 3.431198 5.722495 5.959158 6.933220 6.769918 23 H 3.253680 5.442757 6.155438 6.692763 6.132664 24 H 4.036856 5.094591 5.782529 5.961845 6.253677 25 H 3.453576 4.934325 4.383477 6.087667 6.310138 26 H 4.043762 3.893545 3.542249 4.638395 5.583455 27 H 3.228202 3.752006 2.762840 4.970979 5.122163 28 H 1.088243 4.950441 4.734503 6.729044 5.329711 29 H 1.087539 3.605780 3.375162 5.477510 3.746079 30 H 1.088049 4.344632 4.741019 6.136965 4.291665 31 H 4.908918 2.441283 1.089174 3.201340 3.170629 32 H 3.319631 2.518943 1.085287 4.006940 3.310679 33 H 4.483552 2.508079 1.085496 3.211660 4.014460 34 H 6.375703 2.463381 3.015734 1.088406 3.458208 35 H 6.043358 2.514681 3.430077 1.088288 4.037844 36 H 6.345552 2.538245 3.971905 1.086626 3.216892 37 H 5.092315 2.474650 3.180129 3.329527 1.088067 38 H 4.883383 2.521129 4.017951 3.323850 1.086559 39 H 3.602285 2.493519 3.304036 4.050914 1.088311 40 H 8.055911 7.230616 9.051504 7.338880 6.987926 41 H 7.396144 7.379073 9.086670 7.913624 6.914558 42 H 7.753849 6.933067 8.734931 7.231744 6.238492 16 17 18 19 20 16 C 0.000000 17 H 4.558536 0.000000 18 H 2.618236 2.422513 0.000000 19 H 2.587176 4.846127 4.115735 0.000000 20 H 4.545353 4.273063 4.844712 2.431972 0.000000 21 H 6.104807 3.518440 5.231328 4.740719 2.681761 22 H 7.768608 3.643857 5.672765 7.685681 6.405024 23 H 6.164283 2.141704 3.953849 6.426554 5.578646 24 H 6.578559 3.157146 4.893710 6.276314 5.082590 25 H 9.264812 5.095558 7.446597 8.530084 6.614671 26 H 8.702205 5.109406 7.318442 7.540610 5.417639 27 H 9.231048 5.277483 7.648854 8.180805 6.038177 28 H 8.206054 3.727305 5.990007 8.104923 6.692293 29 H 7.789849 3.762030 5.954714 7.321990 5.743463 30 H 6.638334 2.419274 4.492663 6.699843 5.612109 31 H 9.125496 6.452366 8.328126 7.481268 5.264042 32 H 8.780147 5.377165 7.512988 7.546733 5.422430 33 H 9.100306 6.020327 8.106122 7.502901 5.135536 34 H 8.074761 6.682047 8.035621 5.870519 3.653576 35 H 7.383643 5.920953 7.278599 5.217023 2.866079 36 H 6.491187 5.860150 6.793524 4.171375 2.112859 37 H 7.202210 5.639662 6.832062 5.734872 4.191314 38 H 5.453787 4.477590 5.273391 4.100104 2.949762 39 H 6.449462 4.191394 5.548387 5.530498 4.174818 40 H 1.079178 5.210606 3.382585 2.571161 4.706966 41 H 1.077672 4.525104 2.227460 3.624148 5.386451 42 H 1.079312 5.162881 3.318620 2.676811 4.769850 21 22 23 24 25 21 H 0.000000 22 H 4.108506 0.000000 23 H 3.876548 1.742091 0.000000 24 H 2.989976 1.748225 1.755804 0.000000 25 H 3.990444 2.623544 3.976832 3.415734 0.000000 26 H 2.802443 3.468936 4.415899 3.352496 1.748079 27 H 3.673282 3.965429 4.851825 4.381265 1.746821 28 H 4.833532 3.283249 3.450565 4.333486 3.292767 29 H 4.276888 4.392192 4.290311 4.904209 3.861886 30 H 4.368528 3.823682 3.145405 4.277228 4.408218 31 H 4.463202 7.042251 7.193032 6.847406 5.400608 32 H 3.991625 5.622343 5.873830 5.747237 4.027343 33 H 3.539517 5.827520 6.279527 5.643608 3.953356 34 H 3.932109 7.737890 7.614592 6.890089 6.592313 35 H 2.692339 6.648973 6.565402 5.573284 5.777887 36 H 3.442791 7.498731 7.034372 6.377149 6.951242 37 H 4.768838 7.705736 7.169095 7.241382 6.985546 38 H 4.117131 7.129769 6.265759 6.420354 6.996514 39 H 4.271885 6.451412 5.777677 6.175194 6.107693 40 H 6.341937 8.128139 6.594381 6.783154 9.647522 41 H 6.618207 7.706438 6.020699 6.661077 9.431256 42 H 6.623920 8.552440 6.956995 7.413285 9.884268 26 27 28 29 30 26 H 0.000000 27 H 1.755775 0.000000 28 H 4.327466 3.389402 0.000000 29 H 4.272596 3.129859 1.750607 0.000000 30 H 4.923575 4.274871 1.750148 1.751622 0.000000 31 H 4.545657 3.716047 5.613734 4.121448 5.557132 32 H 3.639127 2.398903 3.911001 2.537814 4.110068 33 H 2.909445 2.355808 5.065119 3.991543 5.321620 34 H 5.148835 5.280733 7.284683 5.918480 6.805975 35 H 4.169173 4.849604 6.919109 5.877956 6.483028 36 H 5.529361 5.930610 7.356174 6.090689 6.538075 37 H 6.214138 5.615602 6.070614 4.381857 5.165204 38 H 6.209595 5.965082 5.957580 4.506755 4.688554 39 H 5.684147 4.998065 4.600753 2.999377 3.496401 40 H 8.972070 9.679988 8.906967 8.529126 7.423555 41 H 9.055455 9.533873 8.157607 7.926437 6.592875 42 H 9.280581 9.685926 8.658513 8.067956 7.012296 31 32 33 34 35 31 H 0.000000 32 H 1.748172 0.000000 33 H 1.749183 1.758853 0.000000 34 H 2.833009 4.067745 3.169329 0.000000 35 H 3.772654 4.411304 3.277349 1.747509 0.000000 36 H 4.075925 4.886262 4.270244 1.740725 1.760950 37 H 2.918996 3.507616 4.177657 3.341691 4.365035 38 H 4.157603 4.343287 4.903218 3.820569 4.248354 39 H 3.534817 3.200903 4.323823 4.423124 4.897372 40 H 9.630019 9.362051 9.501047 8.317981 7.488051 41 H 9.710573 9.195766 9.637661 8.890973 8.171006 42 H 9.189645 8.973793 9.364242 8.110692 7.631878 36 37 38 39 40 36 H 0.000000 37 H 3.446987 0.000000 38 H 3.080495 1.750138 0.000000 39 H 4.246821 1.751496 1.757220 0.000000 40 H 6.664749 7.841819 6.102429 7.217015 0.000000 41 H 7.373797 7.825039 6.101221 6.874950 1.762494 42 H 6.519399 6.997125 5.266353 6.378261 1.774696 41 42 41 H 0.000000 42 H 1.764047 0.000000 Interatomic angles: C1-C2-N3=121.5614 C2-N3-C4=119.3491 N3-C4-C5=121.3593 C2-C1-C6=121.1031 C1-C6-C7=123.7145 C6-C7-Si8=118.0659 C7-Si8-C9=110.0418 C7-Si8-C10=108.7584 C9-Si8-C10=105.4161 C7-Si8-C11=110.8952 C9-Si8-C11=110.3497 C10-Si8-C11=111.2302 C6-C7-Si12=110.2353 Si8-C7-Si12=117.9563 C7-Si12-C13=113.0275 C7-Si12-C14=109.7016 C13-Si12-C14=106.8752 C7-Si12-C15=108.3955 C13-Si12-C15=108.2426 C14-Si12-C15=110.595 C2-N3-C16=121.1388 C4-N3-C16=119.5118 C2-C1-H17=117.8677 C6-C1-H17=121.0152 C1-C2-H18=121.486 N3-C2-H18=116.9504 N3-C4-H19=116.6396 C5-C4-H19=121.9986 C4-C5-H20=118.2514 C6-C7-H21=103.9423 Si8-C7-H21=102.5941 Si12-C7-H21=101.004 Si8-C9-H22=108.4069 Si8-C9-H23=115.3883 H22-C9-H23=106.5407 Si8-C9-H24=111.4974 H22-C9-H24=106.8438 H23-C9-H24=107.7309 Si8-C10-H25=108.6791 Si8-C10-H26=112.2358 H25-C10-H26=106.8456 Si8-C10-H27=113.6962 H25-C10-H27=107.1408 H26-C10-H27=107.907 Si8-C11-H28=110.1016 Si8-C11-H29=111.8021 H28-C11-H29=107.1409 Si8-C11-H30=113.1871 H28-C11-H30=107.0638 H29-C11-H30=107.2448 Si12-C13-H31=107.6736 Si12-C13-H32=113.6531 H31-C13-H32=107.0191 Si12-C13-H33=112.8067 H31-C13-H33=107.0938 H32-C13-H33=108.2386 Si12-C14-H34=108.5549 Si12-C14-H35=112.3567 H34-C14-H35=106.8019 Si12-C14-H36=114.2559 H34-C14-H36=106.3216 H35-C14-H36=108.1263 Si12-C15-H37=109.8196 Si12-C15-H38=113.3934 H37-C15-H38=107.1817 Si12-C15-H39=111.2054 H37-C15-H39=107.1772 H38-C15-H39=107.7952 N3-C16-H40=109.0131 N3-C16-H41=108.8145 H40-C16-H41=109.6033 N3-C16-H42=109.0317 H40-C16-H42=110.6099 H41-C16-H42=109.7364 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.558772 -1.136954 0.341482 2 6 0 2.920576 -1.148113 0.457503 3 7 0 3.670911 -0.131379 0.011288 4 6 0 3.071610 0.925509 -0.572321 5 6 0 1.719438 0.986984 -0.707399 6 6 0 0.890591 -0.046989 -0.227980 7 6 0 -0.608554 -0.011831 -0.474813 8 14 0 -1.628915 -1.610089 -0.102820 9 6 0 -0.803783 -3.110573 -0.913518 10 6 0 -3.314403 -1.458502 -0.928974 11 6 0 -1.800949 -1.880481 1.753347 12 14 0 -1.351199 1.708662 0.104041 13 6 0 -3.204145 1.644002 0.409470 14 6 0 -1.060864 3.011093 -1.235157 15 6 0 -0.505690 2.210696 1.711188 16 6 0 5.159934 -0.152034 0.145954 17 1 0 1.020699 -1.974079 0.717904 18 1 0 3.436306 -1.972650 0.900688 19 1 0 3.712758 1.703452 -0.929375 20 1 0 1.299490 1.833843 -1.200708 21 1 0 -0.695110 0.079036 -1.566857 22 1 0 -1.545458 -3.901431 -1.007740 23 1 0 0.031969 -3.534385 -0.365956 24 1 0 -0.458297 -2.880555 -1.919982 25 1 0 -3.733955 -2.455176 -1.050294 26 1 0 -3.247810 -1.021030 -1.923602 27 1 0 -4.028669 -0.878946 -0.357455 28 1 0 -2.408316 -2.762198 1.948161 29 1 0 -2.290349 -1.040173 2.240288 30 1 0 -0.847165 -2.032746 2.254306 31 1 0 -3.511199 2.618319 0.787258 32 1 0 -3.497695 0.908604 1.151673 33 1 0 -3.773620 1.458917 -0.495927 34 1 0 -1.755832 3.833305 -1.075115 35 1 0 -1.253144 2.626756 -2.234999 36 1 0 -0.065342 3.446533 -1.226021 37 1 0 -0.949626 3.128840 2.090427 38 1 0 0.559912 2.391544 1.599843 39 1 0 -0.635552 1.450029 2.478614 40 1 0 5.602964 -0.036771 -0.831320 41 1 0 5.457599 -1.097608 0.568638 42 1 0 5.465464 0.651349 0.798751 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5542599 0.3057502 0.2303709 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1420.0776304260 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -1133.66330348 A.U. after 7 cycles Convg = 0.8812D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000650407 0.010671819 -0.000702089 2 6 -0.000000789 -0.000003002 -0.000001158 3 7 0.000001583 0.000002714 -0.000000056 4 6 -0.000002260 0.000004771 0.000002033 5 6 -0.000001032 0.000001845 0.000000866 6 6 -0.001274763 -0.014135487 0.000829060 7 6 0.007008558 -0.001015705 0.000410581 8 14 0.000001404 0.000011427 -0.000010183 9 6 0.000000826 -0.000003281 0.000004351 10 6 0.000000134 0.000000352 0.000000064 11 6 -0.000000362 0.000000198 -0.000003173 12 14 -0.005085998 0.004477327 -0.000530761 13 6 -0.000005382 -0.000004635 0.000003002 14 6 0.000005419 -0.000008086 0.000000510 15 6 -0.000001067 -0.000004239 -0.000000700 16 6 -0.000000535 -0.000001061 -0.000000188 17 1 -0.000000157 0.000000352 0.000003535 18 1 -0.000000007 0.000000125 -0.000000157 19 1 0.000000058 -0.000001109 0.000000049 20 1 -0.000006799 -0.000007380 0.000003908 21 1 -0.000000478 -0.000000218 -0.000001608 22 1 0.000001852 -0.000000006 0.000001756 23 1 0.000000492 0.000002036 0.000001907 24 1 -0.000001442 -0.000000772 0.000002060 25 1 0.000002438 0.000002175 -0.000002006 26 1 0.000000485 0.000000537 -0.000000234 27 1 0.000008052 0.000007819 -0.000001410 28 1 0.000000101 0.000000061 0.000000486 29 1 0.000000046 0.000001153 0.000000158 30 1 -0.000001103 0.000001204 -0.000001919 31 1 0.000000131 -0.000000364 0.000000051 32 1 -0.000000239 -0.000002577 0.000000063 33 1 -0.000002844 -0.000006719 -0.000004512 34 1 -0.000000257 -0.000000640 -0.000001408 35 1 0.000002673 -0.000000023 -0.000000822 36 1 0.000000398 0.000013103 -0.000006509 37 1 0.000000484 0.000000847 0.000000773 38 1 -0.000000940 -0.000005819 0.000003617 39 1 0.000001643 0.000001111 -0.000000023 40 1 -0.000000317 -0.000000206 -0.000000126 41 1 0.000000001 0.000000517 0.000000123 42 1 0.000000399 -0.000000161 0.000000089 ------------------------------------------------------------------- Cartesian Forces: Max 0.014135487 RMS 0.001811438 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000005( 1) 3 N 2 -0.000004( 2) 1 0.000011( 42) 4 C 3 -0.000012( 3) 2 -0.000016( 43) 1 -0.000030( 82) 0 5 C 4 -0.000005( 4) 3 -0.000018( 44) 2 -0.000011( 83) 0 6 C 1 0.000014( 5) 2 0.000030( 45) 3 -0.000024( 84) 0 7 C 6 0.000009( 6) 1 -0.000003( 46) 2 -0.000002( 85) 0 8 Si 7 -0.000011( 7) 6 0.000092( 47) 1 0.000056( 86) 0 9 C 8 0.000005( 8) 7 -0.000030( 48) 6 0.000021( 87) 0 10 C 8 0.000003( 9) 7 -0.000050( 49) 6 -0.000042( 88) 0 11 C 8 0.000003( 10) 7 0.000010( 50) 6 0.000015( 89) 0 12 Si 7 -0.000012( 11) 6 0.000112( 51) 1 -0.023649( 90) 0 13 C 12 0.000000( 12) 7 -0.000060( 52) 6 -0.000014( 91) 0 14 C 12 0.000006( 13) 7 0.000050( 53) 6 -0.000001( 92) 0 15 C 12 -0.000005( 14) 7 -0.000026( 54) 6 0.000023( 93) 0 16 C 3 0.000000( 15) 2 -0.000001( 55) 1 0.000001( 94) 0 17 H 1 -0.000002( 16) 2 -0.000006( 56) 3 0.000001( 95) 0 18 H 2 0.000000( 17) 1 0.000000( 57) 6 0.000000( 96) 0 19 H 4 0.000000( 18) 3 0.000000( 58) 2 0.000002( 97) 0 20 H 5 -0.000008( 19) 4 -0.000001( 59) 3 0.000013( 98) 0 21 H 7 0.000000( 20) 6 0.000003( 60) 1 0.000001( 99) 0 22 H 9 -0.000002( 21) 8 0.000001( 61) 7 0.000001( 100) 0 23 H 9 0.000002( 22) 8 -0.000004( 62) 7 -0.000002( 101) 0 24 H 9 0.000000( 23) 8 0.000005( 63) 7 0.000003( 102) 0 25 H 10 -0.000002( 24) 8 0.000005( 64) 7 0.000003( 103) 0 26 H 10 0.000000( 25) 8 0.000000( 65) 7 -0.000001( 104) 0 27 H 10 0.000009( 26) 8 -0.000006( 66) 7 0.000013( 105) 0 28 H 11 0.000000( 27) 8 0.000000( 67) 7 0.000001( 106) 0 29 H 11 0.000001( 28) 8 0.000001( 68) 7 -0.000001( 107) 0 30 H 11 -0.000001( 29) 8 0.000005( 69) 7 -0.000001( 108) 0 31 H 13 0.000000( 30) 12 0.000000( 70) 7 0.000001( 109) 0 32 H 13 -0.000001( 31) 12 -0.000001( 71) 7 -0.000005( 110) 0 33 H 13 0.000007( 32) 12 0.000001( 72) 7 0.000008( 111) 0 34 H 14 0.000000( 33) 12 -0.000001( 73) 7 -0.000003( 112) 0 35 H 14 0.000000( 34) 12 0.000005( 74) 7 0.000002( 113) 0 36 H 14 -0.000004( 35) 12 -0.000006( 75) 7 -0.000026( 114) 0 37 H 15 0.000001( 36) 12 0.000002( 76) 7 -0.000001( 115) 0 38 H 15 0.000004( 37) 12 -0.000010( 77) 7 -0.000006( 116) 0 39 H 15 -0.000001( 38) 12 0.000003( 78) 7 -0.000002( 117) 0 40 H 16 0.000000( 39) 3 0.000000( 79) 2 -0.000001( 118) 0 41 H 16 0.000000( 40) 3 0.000000( 80) 2 -0.000001( 119) 0 42 H 16 0.000000( 41) 3 0.000000( 81) 2 -0.000001( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.023649378 RMS 0.002158967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 23 out of a maximum of 130 on scan point 5 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 2 3 4 6 5 7 8 10 9 11 13 12 15 17 16 14 18 20 19 22 21 23 Trust test= 4.42D-01 RLast= 2.85D-02 DXMaxT set to 5.00D-02 Eigenvalues --- 0.00005 0.00027 0.00168 0.00243 0.00351 Eigenvalues --- 0.00471 0.00634 0.01255 0.03065 0.03607 Eigenvalues --- 0.04122 0.06094 0.07609 0.07656 0.07744 Eigenvalues --- 0.07810 0.07861 0.08003 0.08105 0.08132 Eigenvalues --- 0.08185 0.08412 0.08579 0.08790 0.09193 Eigenvalues --- 0.09805 0.10387 0.12103 0.12318 0.15644 Eigenvalues --- 0.16764 0.17327 0.17778 0.18323 0.18478 Eigenvalues --- 0.18644 0.19087 0.19536 0.19820 0.20023 Eigenvalues --- 0.20348 0.20521 0.20937 0.21764 0.22224 Eigenvalues --- 0.23035 0.24104 0.24298 0.26037 0.28244 Eigenvalues --- 0.29721 0.30003 0.30184 0.30310 0.31072 Eigenvalues --- 0.31121 0.31383 0.31687 0.31913 0.32327 Eigenvalues --- 0.32469 0.32619 0.32846 0.33412 0.33629 Eigenvalues --- 0.33732 0.34019 0.34119 0.34377 0.34963 Eigenvalues --- 0.35112 0.35156 0.35668 0.36398 0.37335 Eigenvalues --- 0.37641 0.38278 0.38313 0.38348 0.38397 Eigenvalues --- 0.38413 0.38474 0.38510 0.38520 0.38561 Eigenvalues --- 0.38609 0.38750 0.38851 0.39037 0.39176 Eigenvalues --- 0.39292 0.39439 0.39502 0.39757 0.40309 Eigenvalues --- 0.40705 0.40932 0.41156 0.41247 0.41318 Eigenvalues --- 0.41621 0.43691 0.44552 0.44656 0.47253 Eigenvalues --- 0.48054 0.48410 0.49211 0.51828 0.56218 Eigenvalues --- 0.57998 0.59853 0.61778 0.73726 0.77337 Eigenvalues --- 0.81899 2.06598 3.45763 24.159111000.00000 RFO step: Lambda=-1.72168437D-06. Quartic linear search produced a step of 0.58782. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.326 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.58285 0.00001 0.00001 0.00004 0.00005 2.58290 r2 2.53241 0.00000 0.00000 -0.00006 -0.00006 2.53235 r3 2.54712 -0.00001 0.00001 0.00003 0.00004 2.54716 r4 2.57058 -0.00001 0.00000 -0.00002 -0.00002 2.57056 r5 2.64479 0.00001 -0.00001 -0.00003 -0.00005 2.64474 r6 2.87189 0.00001 0.00003 0.00003 0.00006 2.87194 r7 3.65159 -0.00001 0.00007 0.00010 0.00017 3.65177 r8 3.58028 0.00000 0.00018 0.00050 0.00068 3.58096 r9 3.55870 0.00000 -0.00008 -0.00017 -0.00025 3.55845 r10 3.55955 0.00000 -0.00003 -0.00009 -0.00012 3.55943 r11 3.70632 -0.00001 -0.00002 -0.00023 -0.00026 3.70606 r12 3.55091 0.00000 0.00001 0.00006 0.00007 3.55098 r13 3.57257 0.00001 0.00001 0.00016 0.00017 3.57274 r14 3.56044 0.00000 -0.00002 -0.00005 -0.00007 3.56037 r15 2.82560 0.00000 0.00000 0.00000 0.00001 2.82561 r16 2.01058 0.00000 -0.00001 0.00002 0.00001 2.01059 r17 2.01967 0.00000 0.00000 -0.00001 -0.00001 2.01966 r18 2.02099 0.00000 0.00000 0.00001 0.00001 2.02100 r19 2.01491 -0.00001 0.00000 -0.00002 -0.00002 2.01489 r20 2.07725 0.00000 0.00001 -0.00003 -0.00002 2.07723 r21 2.05660 0.00000 -0.00004 -0.00010 -0.00014 2.05646 r22 2.05096 0.00000 0.00008 0.00020 0.00028 2.05124 r23 2.05732 0.00000 -0.00002 -0.00006 -0.00009 2.05723 r24 2.05633 0.00000 0.00002 0.00002 0.00003 2.05637 r25 2.05720 0.00000 0.00001 0.00004 0.00006 2.05726 r26 2.04640 0.00001 -0.00004 -0.00008 -0.00012 2.04629 r27 2.05648 0.00000 0.00000 0.00000 0.00000 2.05648 r28 2.05515 0.00000 -0.00002 -0.00007 -0.00009 2.05506 r29 2.05611 0.00000 0.00002 0.00007 0.00008 2.05620 r30 2.05824 0.00000 0.00000 -0.00001 -0.00001 2.05823 r31 2.05089 0.00000 0.00000 -0.00003 -0.00004 2.05086 r32 2.05129 0.00001 0.00001 0.00007 0.00008 2.05137 r33 2.05679 0.00000 -0.00001 0.00001 0.00000 2.05679 r34 2.05657 0.00000 0.00001 -0.00002 -0.00002 2.05655 r35 2.05342 0.00000 0.00000 0.00002 0.00002 2.05345 r36 2.05615 0.00000 0.00000 0.00000 0.00000 2.05615 r37 2.05330 0.00000 0.00000 0.00004 0.00005 2.05335 r38 2.05661 0.00000 -0.00001 -0.00006 -0.00007 2.05654 r39 2.03935 0.00000 0.00001 0.00004 0.00005 2.03940 r40 2.03650 0.00000 0.00000 -0.00001 -0.00001 2.03649 r41 2.03960 0.00000 -0.00001 -0.00003 -0.00004 2.03957 a1 2.12165 0.00001 0.00000 0.00000 0.00000 2.12164 a2 2.08303 -0.00002 0.00001 0.00000 0.00000 2.08304 a3 2.11812 -0.00002 0.00000 0.00000 0.00001 2.11812 a4 2.11365 0.00003 -0.00002 0.00002 0.00001 2.11365 a5 2.15923 0.00000 -0.00002 -0.00008 -0.00010 2.15913 a6 2.06064 0.00009 -0.00016 0.00010 -0.00006 2.06058 a7 1.92059 -0.00003 -0.00001 -0.00003 -0.00005 1.92055 a8 1.89819 -0.00005 -0.00002 -0.00062 -0.00064 1.89756 a9 1.93549 0.00001 0.00000 0.00015 0.00015 1.93564 a10 1.92397 0.00011 0.00003 0.00011 0.00014 1.92411 a11 1.97270 -0.00006 0.00000 -0.00035 -0.00035 1.97235 a12 1.91465 0.00005 0.00001 0.00020 0.00020 1.91486 a13 1.89186 -0.00003 0.00006 0.00006 0.00012 1.89198 a14 2.11427 0.00000 0.00004 0.00012 0.00016 2.11443 a15 2.05718 -0.00001 0.00000 -0.00003 -0.00002 2.05715 a16 2.12033 0.00000 0.00000 -0.00003 -0.00003 2.12030 a17 2.03575 0.00000 -0.00001 -0.00002 -0.00003 2.03572 a18 2.06388 0.00000 0.00001 0.00000 0.00001 2.06388 a19 1.81413 0.00000 0.00001 0.00011 0.00012 1.81425 a20 1.89206 0.00000 0.00010 0.00022 0.00032 1.89238 a21 2.01391 0.00000 -0.00073 -0.00191 -0.00264 2.01127 a22 1.94600 0.00000 0.00061 0.00164 0.00226 1.94825 a23 1.89681 0.00001 -0.00010 0.00003 -0.00007 1.89674 a24 1.95888 0.00000 -0.00016 -0.00058 -0.00074 1.95814 a25 1.98437 -0.00001 0.00024 0.00053 0.00077 1.98514 a26 1.92164 0.00000 0.00002 0.00013 0.00015 1.92179 a27 1.95132 0.00000 0.00011 0.00040 0.00051 1.95182 a28 1.97549 0.00000 -0.00017 -0.00067 -0.00084 1.97465 a29 1.87926 0.00000 -0.00001 0.00009 0.00008 1.87934 a30 1.98362 0.00000 0.00006 0.00029 0.00035 1.98397 a31 1.96885 0.00000 -0.00006 -0.00038 -0.00044 1.96841 a32 1.89464 0.00000 0.00002 -0.00014 -0.00012 1.89452 a33 1.96099 0.00001 -0.00007 0.00050 0.00043 1.96142 a34 1.99414 -0.00001 0.00005 -0.00040 -0.00035 1.99379 a35 1.91671 0.00000 -0.00001 0.00010 0.00010 1.91681 a36 1.97909 -0.00001 0.00001 -0.00044 -0.00043 1.97866 a37 1.94090 0.00000 0.00000 0.00034 0.00033 1.94123 a38 1.90264 0.00000 0.00002 0.00006 0.00008 1.90272 a39 1.89917 0.00000 0.00000 -0.00001 -0.00001 1.89916 a40 1.90296 0.00000 -0.00002 -0.00006 -0.00007 1.90289 d1 -0.00600 -0.00003 -0.00002 -0.00014 -0.00016 -0.00616 d2 0.01017 -0.00001 0.00002 0.00002 0.00005 0.01022 d3 -0.02110 -0.00002 0.00002 0.00011 0.00013 -0.02098 d4 3.06427 0.00000 0.00000 0.00025 0.00025 3.06452 d6 5.42132 0.00002 0.00147 0.00493 0.00640 5.42772 d7 3.41407 -0.00004 0.00124 0.00409 0.00533 3.41940 d8 1.27402 0.00002 0.00112 0.00398 0.00511 1.27912 d10 3.49467 -0.00001 -0.00086 -0.00303 -0.00389 3.49078 d11 1.41496 0.00000 -0.00073 -0.00274 -0.00347 1.41148 d12 5.58886 0.00002 -0.00075 -0.00242 -0.00317 5.58569 d13 3.13909 0.00000 0.00031 0.00108 0.00139 3.14048 d14 3.14403 0.00000 -0.00002 0.00002 -0.00001 3.14402 d15 3.13015 0.00000 0.00002 0.00005 0.00007 3.13022 d16 3.16159 0.00000 0.00000 0.00004 0.00003 3.16162 d17 3.17029 0.00001 -0.00003 -0.00003 -0.00006 3.17023 d18 4.23286 0.00000 0.00012 0.00031 0.00043 4.23330 d19 3.49586 0.00000 0.00755 0.02114 0.02869 3.52455 d20 1.41290 0.00000 0.00812 0.02262 0.03074 1.44365 d21 5.54385 0.00000 0.00802 0.02232 0.03034 5.57419 d22 2.77283 0.00000 0.00342 0.01078 0.01420 2.78703 d23 0.71422 0.00000 0.00358 0.01109 0.01467 0.72889 d24 4.85357 0.00001 0.00345 0.01105 0.01451 4.86808 d25 3.10492 0.00000 0.00113 0.00351 0.00464 3.10956 d26 1.02843 0.00000 0.00104 0.00311 0.00415 1.03257 d27 5.19550 0.00000 0.00105 0.00328 0.00432 5.19982 d28 3.07744 0.00000 -0.00010 -0.00010 -0.00020 3.07724 d29 1.01177 0.00000 -0.00013 -0.00038 -0.00051 1.01127 d30 5.13600 0.00001 -0.00017 -0.00033 -0.00050 5.13550 d31 2.79873 0.00000 0.00010 -0.00454 -0.00444 2.79429 d32 0.74119 0.00000 0.00014 -0.00472 -0.00458 0.73662 d33 4.86607 -0.00003 0.00015 -0.00502 -0.00486 4.86120 d34 3.21029 0.00000 -0.00047 -0.00065 -0.00112 3.20917 d35 1.11816 -0.00001 -0.00046 -0.00039 -0.00085 1.11731 d36 5.27782 0.00000 -0.00047 -0.00031 -0.00078 5.27703 d37 2.15151 0.00000 -0.00381 -0.01295 -0.01676 2.13474 d38 6.34917 0.00000 -0.00390 -0.01326 -0.01716 6.33200 d39 4.26064 0.00000 -0.00379 -0.01290 -0.01669 4.24395 d5 6.20100 0.00006 -0.00003 0.00064 0.00061 6.20161 d9 2.35619 -0.02365 0.00000 0.00000 0.00000 2.35619 Item Value Threshold Converged? Maximum Force 0.000112 0.002500 YES RMS Force 0.000019 0.001667 YES Maximum Displacement 0.030745 0.010000 NO RMS Displacement 0.006088 0.006667 YES Predicted change in Energy=-4.413144D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.366810( 1) 3 3 N 2 1.340064( 2) 1 121.561( 42) 4 4 C 3 1.347898( 3) 2 119.349( 43) 1 -0.353( 82) 0 5 5 C 4 1.360281( 4) 3 121.360( 44) 2 0.585( 83) 0 6 6 C 1 1.399538( 5) 2 121.103( 45) 3 -1.202( 84) 0 7 7 C 6 1.519767( 6) 1 123.709( 46) 2 175.584( 85) 0 8 8 Si 7 1.932432( 7) 6 118.063( 47) 1 355.326( 86) 0 9 9 C 8 1.894962( 8) 7 110.039( 48) 6 310.985( 87) 0 10 10 C 8 1.883049( 9) 7 108.722( 49) 6 195.917( 88) 0 11 11 C 8 1.883568( 10) 7 110.904( 50) 6 73.288( 89) 0 12 12 Si 7 1.961163( 11) 6 110.243( 51) 1 135.000( 90) 0 13 13 C 12 1.879099( 12) 7 113.007( 52) 6 200.007( 91) 0 14 14 C 12 1.890613( 13) 7 109.713( 53) 6 80.872( 92) 0 15 15 C 12 1.884066( 14) 7 108.402( 54) 6 320.036( 93) 0 16 16 C 3 1.495246( 15) 2 121.148( 55) 1 179.936( 94) 0 17 17 H 1 1.063956( 16) 2 117.866( 56) 3 180.139( 95) 0 18 18 H 2 1.068756( 17) 1 121.484( 57) 6 179.349( 96) 0 19 19 H 4 1.069470( 18) 3 116.638( 58) 2 181.148( 97) 0 20 20 H 5 1.066236( 19) 4 118.252( 59) 3 181.641( 98) 0 21 21 H 7 1.099221( 20) 6 103.949( 60) 1 242.550( 99) 0 22 22 H 9 1.088234( 21) 8 108.426( 61) 7 201.942(100) 0 23 23 H 9 1.085469( 22) 8 115.237( 62) 7 82.715(101) 0 24 24 H 9 1.088641( 23) 8 111.627( 63) 7 319.378(102) 0 25 25 H 10 1.088182( 24) 8 108.675( 64) 7 159.685(103) 0 26 26 H 10 1.088654( 25) 8 112.193( 65) 7 41.762(104) 0 27 27 H 10 1.082849( 26) 8 113.740( 66) 7 278.920(105) 0 28 28 H 11 1.088241( 27) 8 110.110( 67) 7 178.165(106) 0 29 29 H 11 1.087493( 28) 8 111.831( 68) 7 59.162(107) 0 30 30 H 11 1.088094( 29) 8 113.139( 69) 7 297.928(108) 0 31 31 H 13 1.089167( 30) 12 107.678( 70) 7 176.313(109) 0 32 32 H 13 1.085266( 31) 12 113.673( 71) 7 57.941(110) 0 33 33 H 13 1.085538( 32) 12 112.781( 72) 7 294.243(111) 0 34 34 H 14 1.088406( 33) 12 108.548( 73) 7 160.101(112) 0 35 35 H 14 1.088280( 34) 12 112.381( 74) 7 42.205(113) 0 36 36 H 14 1.086637( 35) 12 114.236( 75) 7 278.526(114) 0 37 37 H 15 1.088068( 36) 12 109.825( 76) 7 183.872(115) 0 38 38 H 15 1.086584( 37) 12 113.369( 77) 7 64.017(116) 0 39 39 H 15 1.088274( 38) 12 111.224( 78) 7 302.352(117) 0 40 40 H 16 1.079205( 39) 3 109.018( 79) 2 122.312(118) 0 41 41 H 16 1.077664( 40) 3 108.814( 80) 2 362.797(119) 0 42 42 H 16 1.079292( 41) 3 109.027( 81) 2 243.160(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.366810 3 7 0 1.141843 0.000000 2.068214 4 6 0 2.319709 -0.007241 1.412920 5 6 0 2.373647 -0.002687 0.053717 6 6 0 1.198071 0.025134 -0.722981 7 6 0 1.271119 -0.070699 -2.237964 8 14 0 -0.371228 -0.374610 -3.209883 9 6 0 -1.325251 -1.818225 -2.437420 10 6 0 0.054873 -0.931397 -4.957538 11 6 0 -1.438049 1.177604 -3.228764 12 14 0 2.521976 1.265196 -2.942877 13 6 0 2.248808 1.638095 -4.764233 14 6 0 4.294924 0.631022 -2.772887 15 6 0 2.294666 2.863629 -1.971770 16 6 0 1.131052 0.001421 3.563420 17 1 0 -0.940578 0.002285 -0.497303 18 1 0 -0.911377 -0.008754 1.924982 19 1 0 3.203329 -0.026076 2.015104 20 1 0 3.331506 -0.035707 -0.413484 21 1 0 1.831595 -0.998993 -2.418032 22 1 0 -2.005245 -2.220720 -3.185658 23 1 0 -1.932160 -1.562886 -1.574456 24 1 0 -0.659721 -2.629309 -2.146986 25 1 0 -0.809008 -1.439165 -5.381827 26 1 0 0.878349 -1.643306 -4.973031 27 1 0 0.306079 -0.116958 -5.625481 28 1 0 -2.343657 1.002206 -3.806154 29 1 0 -0.922224 2.017270 -3.688685 30 1 0 -1.748975 1.494844 -2.235471 31 1 0 2.939549 2.431450 -5.046633 32 1 0 1.248369 1.992188 -4.991262 33 1 0 2.461457 0.787278 -5.403986 34 1 0 4.928816 1.186423 -3.461610 35 1 0 4.386354 -0.420164 -3.039350 36 1 0 4.724798 0.767994 -1.784340 37 1 0 2.929819 3.642366 -2.388952 38 1 0 2.551321 2.769246 -0.920160 39 1 0 1.267921 3.219152 -2.032925 40 1 0 1.673377 -0.860865 3.919831 41 1 0 0.109670 -0.047442 3.903643 42 1 0 1.589701 0.911897 3.917746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366810 0.000000 3 N 2.362480 1.340064 0.000000 4 C 2.716145 2.320178 1.347898 0.000000 5 C 2.374257 2.712641 2.361260 1.360281 0.000000 6 C 1.399538 2.408990 2.791874 2.412715 1.409260 7 C 2.574728 3.822975 4.308697 3.799015 2.544011 8 Si 3.252920 4.606979 5.503455 5.361567 4.280625 9 C 3.317114 4.419773 5.449149 5.602723 4.814955 10 C 5.044571 6.392800 7.170090 6.823949 5.599276 11 C 3.725540 4.957221 6.008374 6.088499 5.166894 12 Si 4.076961 5.151164 5.349441 4.542353 3.257162 13 C 5.517102 6.732770 7.112739 6.392916 5.091207 14 C 5.151065 5.998471 5.811744 4.672241 3.476001 15 C 4.165782 4.961046 5.084372 4.438315 3.510641 16 C 3.738615 2.470704 1.495246 2.457159 3.723181 17 H 1.063956 2.087968 3.304294 3.778692 3.359722 18 H 2.129845 1.068756 2.058228 3.271410 3.780616 19 H 3.784527 3.268376 2.062335 1.069470 2.129779 20 H 3.357257 3.777520 3.309792 2.088132 1.066236 21 H 3.193682 4.321777 4.647596 3.987232 2.719557 22 H 4.370471 5.447712 6.514516 6.689666 5.881149 23 H 2.941898 3.850572 5.016089 5.424282 4.860570 24 H 3.458041 4.437934 5.284582 5.331526 4.576413 25 H 5.629366 6.947647 7.834547 7.616289 6.460488 26 H 5.310649 6.607990 7.235262 6.747933 5.495065 27 H 5.635016 6.999964 7.739840 7.321600 6.044930 28 H 4.580824 5.766862 6.903718 7.071399 6.177488 29 H 4.304216 5.520680 6.439848 6.374570 5.380387 30 H 3.207928 4.274331 5.395655 5.667557 4.947625 31 H 6.326247 7.462249 7.730766 6.932333 5.679686 32 H 5.517239 6.778814 7.335963 6.794043 5.540540 33 H 5.990128 7.247224 7.628561 6.864514 5.515276 34 H 6.138695 7.001034 6.806446 5.656263 4.505596 35 H 5.352970 6.231443 6.065525 4.925874 3.713803 36 H 5.108562 5.730906 5.316911 4.075281 3.082257 37 H 5.249549 5.996367 6.027439 5.305290 4.422937 38 H 3.876165 4.405473 4.311117 3.633976 2.943402 39 H 4.012897 4.850645 5.215186 4.836291 3.994615 40 H 4.348144 3.171623 2.110001 2.725990 4.021652 41 H 3.905472 2.539646 2.106284 3.330103 4.466490 42 H 4.325210 3.141015 2.110190 2.766204 4.047439 6 7 8 9 10 6 C 0.000000 7 C 1.519767 0.000000 8 Si 2.967689 1.932432 0.000000 9 C 3.564327 3.136044 1.894962 0.000000 10 C 4.489246 3.100991 1.883049 3.007026 0.000000 11 C 3.815267 3.143173 1.883568 3.100635 3.108916 12 Si 2.866778 1.961163 3.336299 4.956221 3.869171 13 C 4.476317 3.202794 3.651244 5.489454 3.384229 14 C 3.762940 3.149913 4.793249 6.139847 5.019152 15 C 3.289232 3.119100 4.373340 5.936361 5.322942 16 C 4.286991 5.803523 6.948084 6.734584 8.639158 17 H 2.150644 2.815462 2.797194 2.688174 4.664373 18 H 3.385650 4.700770 5.176142 4.740889 7.010991 19 H 3.394229 4.671617 6.340301 6.598849 7.703903 20 H 2.156626 2.752298 4.652412 5.381363 5.673360 21 H 2.079276 1.099221 2.422666 3.261471 3.100064 22 H 4.622756 4.031783 2.465505 1.088234 3.007657 23 H 3.611809 3.595534 2.554042 1.085469 3.973956 24 H 3.539103 3.206698 2.509312 1.088641 3.360470 25 H 5.279904 4.010425 2.458103 3.013259 1.088182 26 H 4.576990 3.179301 2.505938 3.363893 1.088654 27 H 4.985012 3.522601 2.521953 3.964755 1.082849 28 H 4.796296 4.083742 2.478232 3.296272 3.288989 29 H 4.154474 3.357821 2.500787 4.054518 3.355494 30 H 3.623914 3.401750 2.518437 3.346155 4.068189 31 H 5.245672 4.114976 4.712629 6.561726 4.431482 32 H 4.700005 3.440446 3.376113 5.259741 3.157993 33 H 4.908035 3.489516 3.766720 5.470678 2.990786 34 H 4.771492 4.056650 5.530883 7.013575 5.520714 35 H 3.965981 3.235588 4.760855 5.910950 4.764717 36 H 3.757144 3.582887 5.413613 6.611969 5.896213 37 H 4.342669 4.069513 5.263738 6.922863 5.981828 38 H 3.065993 3.382427 4.864973 6.194738 6.018923 39 H 3.452909 3.296235 4.121549 5.680081 5.220335 40 H 4.750433 6.221303 7.433012 7.093867 9.023980 41 H 4.753476 6.250507 7.137265 6.738230 8.905331 42 H 4.740894 6.241775 7.503561 7.505907 9.193699 11 12 13 14 15 11 C 0.000000 12 Si 3.971297 0.000000 13 C 4.020278 1.879099 0.000000 14 C 5.776985 1.890613 3.027580 0.000000 15 C 4.284375 1.884066 3.049900 3.102798 0.000000 16 C 7.356456 6.772274 8.560251 7.110224 6.339129 17 H 3.014918 4.423240 5.572679 5.743176 4.563786 18 H 5.314690 6.091544 7.579214 7.041652 5.806373 19 H 7.105588 5.168481 7.045565 4.954616 5.007117 20 H 5.669795 2.957282 4.785694 2.634291 3.451006 21 H 4.010664 2.424591 3.554287 2.975040 3.915793 22 H 3.445602 5.718941 5.956452 6.927838 6.768556 23 H 3.239007 5.450684 6.156416 6.710145 6.133347 24 H 4.033438 5.091543 5.789669 5.964061 6.239509 25 H 3.446571 4.935332 4.381916 6.094454 6.306768 26 H 4.045454 3.909274 3.562211 4.656843 5.596962 27 H 3.234521 3.743918 2.756113 4.960610 5.117420 28 H 1.088241 4.948615 4.734238 6.728757 5.323898 29 H 1.087493 3.603382 3.369870 5.475309 3.743328 30 H 1.088094 4.335227 4.732593 6.128925 4.277165 31 H 4.903075 2.441374 1.089167 3.201328 3.171347 32 H 3.314632 2.519221 1.085266 4.006926 3.312322 33 H 4.482197 2.507813 1.085538 3.210716 4.014868 34 H 6.371127 2.463365 3.013848 1.088406 3.459971 35 H 6.042549 2.515084 3.432310 1.088280 4.037101 36 H 6.343093 2.538079 3.970815 1.086637 3.214399 37 H 5.085136 2.474693 3.181641 3.328530 1.088068 38 H 4.876274 2.520796 4.018448 3.323365 1.086584 39 H 3.594471 2.493714 3.304834 4.050766 1.088274 40 H 8.058457 7.234433 9.054772 7.341030 6.997772 41 H 7.400500 7.376793 9.085650 7.909028 6.911513 42 H 7.765982 6.932684 8.737194 7.222306 6.244408 16 17 18 19 20 16 C 0.000000 17 H 4.558632 0.000000 18 H 2.618415 2.422487 0.000000 19 H 2.586962 4.846128 4.115729 0.000000 20 H 4.545233 4.273075 4.844709 2.431987 0.000000 21 H 6.104864 3.518053 5.231275 4.741405 2.682511 22 H 7.766874 3.647261 5.675207 7.680731 6.398448 23 H 6.182888 2.143187 3.962750 6.451355 5.602349 24 H 6.537304 3.118593 4.848872 6.246837 5.065737 25 H 9.265883 5.094474 7.446208 8.532893 6.618004 26 H 8.697125 5.103783 7.311461 7.540225 5.421423 27 H 9.226619 5.278880 7.648751 8.171956 6.027000 28 H 8.208885 3.730545 5.993278 8.106384 6.692902 29 H 7.802091 3.774311 5.968095 7.329984 5.747685 30 H 6.644698 2.429499 4.502416 6.701187 5.610126 31 H 9.127361 6.453885 8.329925 7.481788 5.263703 32 H 8.784048 5.380229 7.516828 7.548802 5.422902 33 H 9.099556 6.022091 8.106999 7.500321 5.132192 34 H 8.073307 6.681249 8.034406 5.868718 3.651859 35 H 7.373690 5.917488 7.271850 5.205993 2.855816 36 H 6.488542 5.859971 6.791824 4.169075 2.113397 37 H 7.205746 5.639902 6.833410 5.738291 4.194288 38 H 5.457152 4.475292 5.272797 4.105449 2.955194 39 H 6.456903 4.193308 5.552814 5.537494 4.180320 40 H 1.079205 5.204696 3.374384 2.581784 4.712525 41 H 1.077664 4.524801 2.226911 3.624605 5.386831 42 H 1.079292 5.169368 3.327776 2.665265 4.763548 21 22 23 24 25 21 H 0.000000 22 H 4.099171 0.000000 23 H 3.898134 1.741855 0.000000 24 H 2.989658 1.748205 1.756175 0.000000 25 H 3.993822 2.620109 3.971506 3.450063 0.000000 26 H 2.802113 3.441398 4.410866 3.365174 1.748130 27 H 3.659633 3.964942 4.848838 4.398250 1.746716 28 H 4.833674 3.299513 3.424836 4.333172 3.286059 29 H 4.277373 4.403013 4.278721 4.902698 3.850518 30 H 4.367269 3.843689 3.133721 4.266491 4.403579 31 H 4.461507 7.039666 7.193350 6.853757 5.398675 32 H 3.988587 5.620925 5.867612 5.752299 4.019891 33 H 3.536015 5.824126 6.284301 5.658875 3.956447 34 H 3.931650 7.730845 7.628437 6.893460 6.595723 35 H 2.692187 6.641983 6.585996 5.580278 5.789416 36 H 3.448831 7.495971 7.056355 6.377008 6.959632 37 H 4.769608 7.704893 7.169163 7.230302 6.982699 38 H 4.118404 7.127028 6.268738 6.400023 6.993498 39 H 4.273029 6.452489 5.772226 6.159002 6.101532 40 H 6.341343 8.115999 6.609079 6.736246 9.644559 41 H 6.620729 7.710654 6.039471 6.623301 9.434025 42 H 6.622092 8.555423 6.977989 7.374348 9.887536 26 27 28 29 30 26 H 0.000000 27 H 1.755825 0.000000 28 H 4.329163 3.403466 0.000000 29 H 4.276847 3.132864 1.750607 0.000000 30 H 4.923927 4.279407 1.750252 1.751650 0.000000 31 H 4.567012 3.710070 5.611933 4.114470 5.546362 32 H 3.654321 2.395546 3.909884 2.531562 4.101927 33 H 2.932523 2.347841 5.068370 3.988036 5.316754 34 H 5.167015 5.267907 7.282960 5.914097 6.796429 35 H 4.188233 4.840315 6.921283 5.877390 6.477325 36 H 5.547729 5.921367 7.355654 6.089014 6.530052 37 H 6.230917 5.611743 6.065349 4.378183 5.150391 38 H 6.220548 5.959139 5.950815 4.505077 4.674045 39 H 5.695567 4.996122 4.593766 2.997132 3.480794 40 H 8.962549 9.671395 8.904967 8.538754 7.426278 41 H 9.051685 9.531402 8.158526 7.935445 6.597115 42 H 9.277985 9.683977 8.668223 8.086372 7.024861 31 32 33 34 35 31 H 0.000000 32 H 1.748173 0.000000 33 H 1.749164 1.758901 0.000000 34 H 2.831886 4.066299 3.165439 0.000000 35 H 3.775464 4.413201 3.279427 1.747480 0.000000 36 H 4.073912 4.885546 4.269066 1.740673 1.761055 37 H 2.920562 3.510325 4.178675 3.343388 4.364477 38 H 4.158439 4.344580 4.903159 3.823191 4.246251 39 H 3.535145 3.202746 4.324649 4.424396 4.897155 40 H 9.635352 9.366329 9.501105 8.323157 7.482290 41 H 9.708788 9.196524 9.636369 8.887831 8.162971 42 H 9.191911 8.980755 9.363235 8.104317 7.615566 36 37 38 39 40 36 H 0.000000 37 H 3.442314 0.000000 38 H 3.078282 1.750129 0.000000 39 H 4.244993 1.751505 1.757207 0.000000 40 H 6.670976 7.852292 6.113428 7.228156 0.000000 41 H 7.370040 7.820785 6.096266 6.874229 1.762696 42 H 6.508712 7.001844 5.270654 6.390419 1.774737 41 42 41 H 0.000000 42 H 1.763808 0.000000 Interatomic angles: C1-C2-N3=121.5613 C2-N3-C4=119.3493 N3-C4-C5=121.3596 C2-C1-C6=121.1035 C1-C6-C7=123.7088 C6-C7-Si8=118.0625 C7-Si8-C9=110.0393 C7-Si8-C10=108.7219 C9-Si8-C10=105.4856 C7-Si8-C11=110.9038 C9-Si8-C11=110.288 C10-Si8-C11=111.2554 C6-C7-Si12=110.2434 Si8-C7-Si12=117.9317 C7-Si12-C13=113.0072 C7-Si12-C14=109.7132 C13-Si12-C14=106.8603 C7-Si12-C15=108.4024 C13-Si12-C15=108.282 C14-Si12-C15=110.5715 C2-N3-C16=121.1478 C4-N3-C16=119.5023 C2-C1-H17=117.8663 C6-C1-H17=121.0164 C1-C2-H18=121.4842 N3-C2-H18=116.9524 N3-C4-H19=116.638 C5-C4-H19=122. C4-C5-H20=118.2519 C6-C7-H21=103.9491 Si8-C7-H21=102.5997 Si12-C7-H21=101.0206 Si8-C9-H22=108.4255 Si8-C9-H23=115.2371 H22-C9-H23=106.5146 Si8-C9-H24=111.6267 H22-C9-H24=106.8504 H23-C9-H24=107.7566 Si8-C10-H25=108.6753 Si8-C10-H26=112.1931 H25-C10-H26=106.8467 Si8-C10-H27=113.7402 H25-C10-H27=107.1345 H26-C10-H27=107.9138 Si8-C11-H28=110.1102 Si8-C11-H29=111.8312 H28-C11-H29=107.1442 Si8-C11-H30=113.1389 H28-C11-H30=107.07 H29-C11-H30=107.2474 Si12-C13-H31=107.6781 Si12-C13-H32=113.6732 H31-C13-H32=107.0211 Si12-C13-H33=112.7815 H31-C13-H33=107.0897 H32-C13-H33=108.2413 Si12-C14-H34=108.5478 Si12-C14-H35=112.3813 H34-C14-H35=106.7999 Si12-C14-H36=114.2359 H34-C14-H36=106.3163 H35-C14-H36=108.1355 Si12-C15-H37=109.825 Si12-C15-H38=113.3689 H37-C15-H38=107.1791 Si12-C15-H39=111.2244 H37-C15-H39=107.1805 H38-C15-H39=107.795 N3-C16-H40=109.0176 N3-C16-H41=108.8137 H40-C16-H41=109.6204 N3-C16-H42=109.0275 H40-C16-H42=110.6132 H41-C16-H42=109.7164 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.558826 -1.136764 0.340643 2 6 0 2.920622 -1.147658 0.457102 3 7 0 3.670817 -0.130410 0.011920 4 6 0 3.071439 0.926701 -0.571254 5 6 0 1.719317 0.987876 -0.706851 6 6 0 0.890561 -0.046624 -0.228327 7 6 0 -0.608601 -0.011705 -0.475278 8 14 0 -1.628709 -1.610205 -0.103161 9 6 0 -0.796901 -3.112540 -0.904389 10 6 0 -3.310252 -1.462035 -0.937626 11 6 0 -1.808512 -1.875839 1.752894 12 14 0 -1.351913 1.708115 0.104263 13 6 0 -3.206023 1.643662 0.402817 14 6 0 -1.056625 3.013083 -1.231507 15 6 0 -0.510959 2.207146 1.714689 16 6 0 5.159950 -0.151362 0.145360 17 1 0 1.020869 -1.974333 0.716252 18 1 0 3.436386 -1.972389 0.899872 19 1 0 3.712535 1.705059 -0.927515 20 1 0 1.299323 1.834954 -1.199723 21 1 0 -0.695217 0.079231 -1.567302 22 1 0 -1.543682 -3.894580 -1.026804 23 1 0 0.017007 -3.549594 -0.334494 24 1 0 -0.418548 -2.879157 -1.898130 25 1 0 -3.734881 -2.458166 -1.045115 26 1 0 -3.236818 -1.040653 -1.938732 27 1 0 -4.023736 -0.869726 -0.378454 28 1 0 -2.411753 -2.760413 1.947570 29 1 0 -2.304670 -1.036937 2.235296 30 1 0 -0.855945 -2.021287 2.258273 31 1 0 -3.514070 2.617254 0.781645 32 1 0 -3.503000 0.906669 1.142039 33 1 0 -3.771923 1.461119 -0.505383 34 1 0 -1.754739 3.833236 -1.074619 35 1 0 -1.241471 2.629930 -2.233195 36 1 0 -0.062337 3.451150 -1.215081 37 1 0 -0.954731 3.125521 2.093562 38 1 0 0.555210 2.386723 1.606523 39 1 0 -0.643959 1.445903 2.480952 40 1 0 5.602223 -0.051626 -0.833992 41 1 0 5.456536 -1.090722 0.582395 42 1 0 5.467326 0.661303 0.785646 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5543232 0.3057781 0.2303745 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1420.1103326900 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.66330389 A.U. after 9 cycles Convg = 0.5103D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000656361 0.010645774 -0.000702224 2 6 -0.000008931 0.000000979 -0.000008288 3 7 0.000022285 -0.000005692 0.000003206 4 6 -0.000007118 -0.000000701 0.000007092 5 6 -0.000003120 0.000017448 -0.000019145 6 6 -0.001267870 -0.014089270 0.000823967 7 6 0.006972527 -0.000996152 0.000426945 8 14 0.000010283 0.000000087 -0.000005011 9 6 0.000002144 -0.000022235 -0.000016769 10 6 -0.000011742 0.000005414 -0.000009203 11 6 0.000011057 0.000007546 0.000007347 12 14 -0.005055439 0.004447803 -0.000531765 13 6 0.000002538 0.000001281 0.000000582 14 6 0.000018276 0.000008697 0.000001305 15 6 0.000002814 -0.000013964 0.000001356 16 6 -0.000007420 0.000001712 -0.000000456 17 1 -0.000003380 -0.000003281 0.000001357 18 1 -0.000000324 0.000001668 0.000001740 19 1 -0.000000513 -0.000001116 -0.000001070 20 1 -0.000004084 -0.000015519 0.000002754 21 1 0.000004465 -0.000002828 -0.000003297 22 1 -0.000001274 -0.000005237 0.000002962 23 1 0.000000895 0.000016954 0.000007693 24 1 -0.000002492 0.000001289 0.000001247 25 1 -0.000003071 -0.000002467 0.000002453 26 1 -0.000001743 0.000000152 0.000002108 27 1 -0.000006796 -0.000014028 0.000001905 28 1 -0.000000488 -0.000000470 0.000000600 29 1 -0.000000525 0.000003987 0.000001527 30 1 -0.000001259 -0.000001654 0.000004034 31 1 0.000002667 0.000001826 0.000004370 32 1 0.000009861 -0.000000420 0.000002103 33 1 0.000004760 0.000007220 0.000000034 34 1 0.000002110 -0.000007077 -0.000002322 35 1 -0.000002714 -0.000003133 -0.000004268 36 1 -0.000003609 0.000018642 -0.000005552 37 1 -0.000000928 0.000001641 -0.000001322 38 1 -0.000002818 -0.000005550 0.000007421 39 1 -0.000011995 0.000000168 -0.000005492 40 1 0.000002256 0.000002420 -0.000000622 41 1 -0.000001925 -0.000001363 0.000000945 42 1 -0.000000996 -0.000000549 -0.000000247 ------------------------------------------------------------------- Cartesian Forces: Max 0.014089270 RMS 0.001804909 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000014( 1) 3 N 2 -0.000004( 2) 1 -0.000056( 42) 4 C 3 -0.000008( 3) 2 -0.000062( 43) 1 -0.000022( 82) 0 5 C 4 0.000016( 4) 3 -0.000019( 44) 2 0.000006( 83) 0 6 C 1 0.000013( 5) 2 -0.000039( 45) 3 -0.000021( 84) 0 7 C 6 -0.000016( 6) 1 -0.000011( 46) 2 -0.000003( 85) 0 8 Si 7 0.000005( 7) 6 -0.000139( 47) 1 0.000030( 86) 0 9 C 8 0.000005( 8) 7 -0.000005( 48) 6 0.000008( 87) 0 10 C 8 0.000000( 9) 7 0.000095( 49) 6 0.000048( 88) 0 11 C 8 0.000003( 10) 7 -0.000062( 50) 6 -0.000028( 89) 0 12 Si 7 0.000017( 11) 6 -0.000097( 51) 1 -0.023558( 90) 0 13 C 12 -0.000008( 12) 7 0.000097( 52) 6 -0.000011( 91) 0 14 C 12 0.000006( 13) 7 0.000082( 53) 6 -0.000020( 92) 0 15 C 12 -0.000012( 14) 7 -0.000078( 54) 6 -0.000018( 93) 0 16 C 3 0.000000( 15) 2 -0.000021( 55) 1 0.000000( 94) 0 17 H 1 0.000002( 16) 2 -0.000006( 56) 3 -0.000006( 95) 0 18 H 2 0.000001( 17) 1 0.000003( 57) 6 -0.000003( 96) 0 19 H 4 -0.000001( 18) 3 0.000001( 58) 2 0.000002( 97) 0 20 H 5 -0.000004( 19) 4 -0.000002( 59) 3 0.000028( 98) 0 21 H 7 0.000005( 20) 6 0.000005( 60) 1 -0.000005( 99) 0 22 H 9 0.000001( 21) 8 0.000012( 61) 7 0.000003( 100) 0 23 H 9 0.000010( 22) 8 -0.000032( 62) 7 -0.000004( 101) 0 24 H 9 -0.000002( 23) 8 0.000003( 63) 7 0.000003( 102) 0 25 H 10 0.000003( 24) 8 -0.000007( 64) 7 -0.000004( 103) 0 26 H 10 -0.000001( 25) 8 -0.000004( 65) 7 0.000002( 104) 0 27 H 10 -0.000013( 26) 8 0.000014( 66) 7 -0.000009( 105) 0 28 H 11 0.000000( 27) 8 0.000000( 67) 7 0.000002( 106) 0 29 H 11 0.000002( 28) 8 0.000006( 68) 7 -0.000004( 107) 0 30 H 11 0.000004( 29) 8 -0.000005( 69) 7 -0.000003( 108) 0 31 H 13 0.000002( 30) 12 -0.000010( 70) 7 -0.000001( 109) 0 32 H 13 -0.000010( 31) 12 0.000001( 71) 7 0.000005( 110) 0 33 H 13 -0.000005( 32) 12 0.000006( 72) 7 -0.000013( 111) 0 34 H 14 -0.000001( 33) 12 0.000010( 73) 7 -0.000012( 112) 0 35 H 14 0.000004( 34) 12 -0.000007( 74) 7 0.000005( 113) 0 36 H 14 -0.000004( 35) 12 -0.000019( 75) 7 -0.000032( 114) 0 37 H 15 0.000001( 36) 12 0.000001( 76) 7 0.000004( 115) 0 38 H 15 0.000007( 37) 12 -0.000007( 77) 7 -0.000011( 116) 0 39 H 15 0.000012( 38) 12 -0.000012( 78) 7 -0.000003( 117) 0 40 H 16 -0.000001( 39) 3 -0.000001( 79) 2 0.000006( 118) 0 41 H 16 0.000002( 40) 3 0.000001( 80) 2 0.000002( 119) 0 42 H 16 -0.000001( 41) 3 0.000000( 81) 2 0.000001( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.023557594 RMS 0.002150671 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 24 out of a maximum of 130 on scan point 5 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 2 3 4 6 5 7 8 10 9 11 13 12 15 17 16 14 18 20 19 22 21 23 24 Trust test= 9.18D-01 RLast= 6.67D-02 DXMaxT set to 5.00D-02 Maximum step size ( 0.050) exceeded in linear search. -- Step size scaled by 0.689 Quartic linear search produced a step of 0.75291. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.58290 -0.00001 0.00004 0.00000 0.00004 2.58293 r2 2.53235 0.00000 -0.00004 0.00000 -0.00004 2.53231 r3 2.54716 -0.00001 0.00003 0.00000 0.00003 2.54719 r4 2.57056 0.00002 -0.00002 0.00000 -0.00002 2.57054 r5 2.64474 0.00001 -0.00003 0.00000 -0.00003 2.64471 r6 2.87194 -0.00002 0.00004 0.00000 0.00004 2.87199 r7 3.65177 0.00001 0.00013 0.00000 0.00013 3.65190 r8 3.58096 0.00001 0.00051 0.00000 0.00051 3.58147 r9 3.55845 0.00000 -0.00019 0.00000 -0.00019 3.55826 r10 3.55943 0.00000 -0.00009 0.00000 -0.00009 3.55934 r11 3.70606 0.00002 -0.00019 0.00000 -0.00019 3.70587 r12 3.55098 -0.00001 0.00005 0.00000 0.00005 3.55103 r13 3.57274 0.00001 0.00013 0.00000 0.00013 3.57287 r14 3.56037 -0.00001 -0.00005 0.00000 -0.00005 3.56032 r15 2.82561 0.00000 0.00000 0.00000 0.00000 2.82561 r16 2.01059 0.00000 0.00000 0.00000 0.00000 2.01059 r17 2.01966 0.00000 -0.00001 0.00000 -0.00001 2.01965 r18 2.02100 0.00000 0.00001 0.00000 0.00001 2.02101 r19 2.01489 0.00000 -0.00001 0.00000 -0.00001 2.01488 r20 2.07723 0.00001 -0.00001 0.00000 -0.00001 2.07721 r21 2.05646 0.00000 -0.00011 0.00000 -0.00011 2.05636 r22 2.05124 0.00001 0.00021 0.00000 0.00021 2.05145 r23 2.05723 0.00000 -0.00006 0.00000 -0.00006 2.05717 r24 2.05637 0.00000 0.00003 0.00000 0.00003 2.05639 r25 2.05726 0.00000 0.00004 0.00000 0.00004 2.05730 r26 2.04629 -0.00001 -0.00009 0.00000 -0.00009 2.04620 r27 2.05648 0.00000 0.00000 0.00000 0.00000 2.05648 r28 2.05506 0.00000 -0.00006 0.00000 -0.00006 2.05500 r29 2.05620 0.00000 0.00006 0.00000 0.00006 2.05626 r30 2.05823 0.00000 -0.00001 0.00000 -0.00001 2.05822 r31 2.05086 -0.00001 -0.00003 0.00000 -0.00003 2.05083 r32 2.05137 0.00000 0.00006 0.00000 0.00006 2.05143 r33 2.05679 0.00000 0.00000 0.00000 0.00000 2.05679 r34 2.05655 0.00000 -0.00001 0.00000 -0.00001 2.05654 r35 2.05345 0.00000 0.00002 0.00000 0.00002 2.05346 r36 2.05615 0.00000 0.00000 0.00000 0.00000 2.05615 r37 2.05335 0.00001 0.00003 0.00000 0.00003 2.05338 r38 2.05654 0.00001 -0.00005 0.00000 -0.00005 2.05649 r39 2.03940 0.00000 0.00004 0.00000 0.00004 2.03944 r40 2.03649 0.00000 -0.00001 0.00000 -0.00001 2.03648 r41 2.03957 0.00000 -0.00003 0.00000 -0.00003 2.03954 a1 2.12164 -0.00006 0.00000 0.00000 0.00000 2.12164 a2 2.08304 -0.00006 0.00000 0.00000 0.00000 2.08304 a3 2.11812 -0.00002 0.00000 0.00000 0.00000 2.11813 a4 2.11365 -0.00004 0.00001 0.00000 0.00001 2.11366 a5 2.15913 -0.00001 -0.00007 0.00000 -0.00007 2.15905 a6 2.06058 -0.00014 -0.00005 0.00000 -0.00005 2.06053 a7 1.92055 -0.00001 -0.00003 0.00000 -0.00003 1.92051 a8 1.89756 0.00010 -0.00048 0.00000 -0.00048 1.89708 a9 1.93564 -0.00006 0.00011 0.00000 0.00011 1.93575 a10 1.92411 -0.00010 0.00011 0.00000 0.00011 1.92421 a11 1.97235 0.00010 -0.00027 0.00000 -0.00027 1.97208 a12 1.91486 0.00008 0.00015 0.00000 0.00015 1.91501 a13 1.89198 -0.00008 0.00009 0.00000 0.00009 1.89207 a14 2.11443 -0.00002 0.00012 0.00000 0.00012 2.11454 a15 2.05715 -0.00001 -0.00002 0.00000 -0.00002 2.05714 a16 2.12030 0.00000 -0.00002 0.00000 -0.00002 2.12027 a17 2.03572 0.00000 -0.00002 0.00000 -0.00002 2.03569 a18 2.06388 0.00000 0.00001 0.00000 0.00001 2.06389 a19 1.81425 0.00001 0.00009 0.00000 0.00009 1.81434 a20 1.89238 0.00001 0.00024 0.00000 0.00024 1.89263 a21 2.01127 -0.00003 -0.00199 0.00000 -0.00199 2.00928 a22 1.94825 0.00000 0.00170 0.00000 0.00170 1.94995 a23 1.89674 -0.00001 -0.00005 0.00000 -0.00005 1.89669 a24 1.95814 0.00000 -0.00056 0.00000 -0.00056 1.95758 a25 1.98514 0.00001 0.00058 0.00000 0.00058 1.98572 a26 1.92179 0.00000 0.00011 0.00000 0.00011 1.92190 a27 1.95182 0.00001 0.00038 0.00000 0.00038 1.95220 a28 1.97465 0.00000 -0.00063 0.00000 -0.00063 1.97401 a29 1.87934 -0.00001 0.00006 0.00000 0.00006 1.87940 a30 1.98397 0.00000 0.00026 0.00000 0.00026 1.98424 a31 1.96841 0.00001 -0.00033 0.00000 -0.00033 1.96808 a32 1.89452 0.00001 -0.00009 0.00000 -0.00009 1.89442 a33 1.96142 -0.00001 0.00032 0.00000 0.00032 1.96175 a34 1.99379 -0.00002 -0.00026 0.00000 -0.00026 1.99353 a35 1.91681 0.00000 0.00007 0.00000 0.00007 1.91688 a36 1.97866 -0.00001 -0.00032 0.00000 -0.00032 1.97834 a37 1.94123 -0.00001 0.00025 0.00000 0.00025 1.94148 a38 1.90272 0.00000 0.00006 0.00000 0.00006 1.90277 a39 1.89916 0.00000 -0.00001 0.00000 -0.00001 1.89915 a40 1.90289 0.00000 -0.00006 0.00000 -0.00006 1.90283 d1 -0.00616 -0.00002 -0.00012 0.00000 -0.00012 -0.00629 d2 0.01022 0.00001 0.00004 0.00000 0.00004 0.01025 d3 -0.02098 -0.00002 0.00010 0.00000 0.00010 -0.02088 d4 3.06452 0.00000 0.00019 0.00000 0.00019 3.06471 d6 5.42772 0.00001 0.00482 0.00000 0.00482 5.43253 d7 3.41940 0.00005 0.00401 0.00000 0.00401 3.42341 d8 1.27912 -0.00003 0.00384 0.00000 0.00384 1.28297 d10 3.49078 -0.00001 -0.00293 0.00000 -0.00293 3.48785 d11 1.41148 -0.00002 -0.00261 0.00000 -0.00261 1.40887 d12 5.58569 -0.00002 -0.00239 0.00000 -0.00239 5.58330 d13 3.14048 0.00000 0.00105 0.00000 0.00105 3.14153 d14 3.14402 -0.00001 -0.00001 0.00000 -0.00001 3.14402 d15 3.13022 0.00000 0.00005 0.00000 0.00005 3.13028 d16 3.16162 0.00000 0.00003 0.00000 0.00003 3.16165 d17 3.17023 0.00003 -0.00005 0.00000 -0.00005 3.17018 d18 4.23330 0.00000 0.00033 0.00000 0.00033 4.23362 d19 3.52455 0.00000 0.02160 0.00000 0.02160 3.54615 d20 1.44365 0.00000 0.02315 0.00000 0.02315 1.46680 d21 5.57419 0.00000 0.02284 0.00000 0.02284 5.59704 d22 2.78703 0.00000 0.01069 0.00000 0.01069 2.79773 d23 0.72889 0.00000 0.01104 0.00000 0.01104 0.73993 d24 4.86808 -0.00001 0.01092 0.00000 0.01092 4.87900 d25 3.10956 0.00000 0.00349 0.00000 0.00349 3.11306 d26 1.03257 0.00000 0.00312 0.00000 0.00312 1.03570 d27 5.19982 0.00000 0.00325 0.00000 0.00325 5.20308 d28 3.07724 0.00000 -0.00015 0.00000 -0.00015 3.07709 d29 1.01127 0.00001 -0.00038 0.00000 -0.00038 1.01089 d30 5.13550 -0.00001 -0.00037 0.00000 -0.00037 5.13513 d31 2.79429 -0.00001 -0.00334 0.00000 -0.00334 2.79094 d32 0.73662 0.00001 -0.00344 0.00000 -0.00344 0.73317 d33 4.86120 -0.00003 -0.00366 0.00000 -0.00366 4.85754 d34 3.20917 0.00000 -0.00084 0.00000 -0.00084 3.20832 d35 1.11731 -0.00001 -0.00064 0.00000 -0.00064 1.11667 d36 5.27703 0.00000 -0.00059 0.00000 -0.00059 5.27644 d37 2.13474 0.00001 -0.01262 0.00000 -0.01262 2.12212 d38 6.33200 0.00000 -0.01292 0.00000 -0.01292 6.31908 d39 4.24395 0.00000 -0.01257 0.00000 -0.01257 4.23138 d5 6.20161 0.00003 0.00046 0.00000 0.00046 6.20206 d9 2.35619 -0.02356 0.00000 0.00000 0.00000 2.35619 Item Value Threshold Converged? Maximum Force 0.000139 0.002500 YES RMS Force 0.000027 0.001667 YES Maximum Displacement 0.023148 0.010000 NO RMS Displacement 0.004583 0.006667 YES Predicted change in Energy=-1.133546D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.366830( 1) 3 3 N 2 1.340041( 2) 1 121.561( 42) 4 4 C 3 1.347914( 3) 2 119.349( 43) 1 -0.360( 82) 0 5 5 C 4 1.360272( 4) 3 121.360( 44) 2 0.587( 83) 0 6 6 C 1 1.399520( 5) 2 121.104( 45) 3 -1.196( 84) 0 7 7 C 6 1.519790( 6) 1 123.705( 46) 2 175.595( 85) 0 8 8 Si 7 1.932501( 7) 6 118.060( 47) 1 355.352( 86) 0 9 9 C 8 1.895231( 8) 7 110.037( 48) 6 311.261( 87) 0 10 10 C 8 1.882948( 9) 7 108.694( 49) 6 196.147( 88) 0 11 11 C 8 1.883522( 10) 7 110.910( 50) 6 73.509( 89) 0 12 12 Si 7 1.961061( 11) 6 110.249( 51) 1 135.000( 90) 0 13 13 C 12 1.879126( 12) 7 112.992( 52) 6 199.839( 91) 0 14 14 C 12 1.890682( 13) 7 109.722( 53) 6 80.722( 92) 0 15 15 C 12 1.884040( 14) 7 108.408( 54) 6 319.900( 93) 0 16 16 C 3 1.495249( 15) 2 121.154( 55) 1 179.996( 94) 0 17 17 H 1 1.063958( 16) 2 117.865( 56) 3 180.139( 95) 0 18 18 H 2 1.068753( 17) 1 121.483( 57) 6 179.352( 96) 0 19 19 H 4 1.069474( 18) 3 116.637( 58) 2 181.149( 97) 0 20 20 H 5 1.066229( 19) 4 118.252( 59) 3 181.638( 98) 0 21 21 H 7 1.099214( 20) 6 103.954( 60) 1 242.569( 99) 0 22 22 H 9 1.088179( 21) 8 108.440( 61) 7 203.179(100) 0 23 23 H 9 1.085581( 22) 8 115.123( 62) 7 84.041(101) 0 24 24 H 9 1.088608( 23) 8 111.724( 63) 7 320.687(102) 0 25 25 H 10 1.088195( 24) 8 108.672( 64) 7 160.298(103) 0 26 26 H 10 1.088677( 25) 8 112.161( 65) 7 42.395(104) 0 27 27 H 10 1.082803( 26) 8 113.773( 66) 7 279.546(105) 0 28 28 H 11 1.088240( 27) 8 110.117( 67) 7 178.365(106) 0 29 29 H 11 1.087459( 28) 8 111.853( 68) 7 59.341(107) 0 30 30 H 11 1.088127( 29) 8 113.103( 69) 7 298.114(108) 0 31 31 H 13 1.089162( 30) 12 107.681( 70) 7 176.304(109) 0 32 32 H 13 1.085251( 31) 12 113.688( 71) 7 57.920(110) 0 33 33 H 13 1.085569( 32) 12 112.763( 72) 7 294.221(111) 0 34 34 H 14 1.088406( 33) 12 108.542( 73) 7 159.909(112) 0 35 35 H 14 1.088274( 34) 12 112.400( 74) 7 42.008(113) 0 36 36 H 14 1.086645( 35) 12 114.221( 75) 7 278.316(114) 0 37 37 H 15 1.088069( 36) 12 109.829( 76) 7 183.823(115) 0 38 38 H 15 1.086602( 37) 12 113.351( 77) 7 63.981(116) 0 39 39 H 15 1.088246( 38) 12 111.239( 78) 7 302.318(117) 0 40 40 H 16 1.079225( 39) 3 109.021( 79) 2 121.589(118) 0 41 41 H 16 1.077659( 40) 3 108.813( 80) 2 362.057(119) 0 42 42 H 16 1.079276( 41) 3 109.024( 81) 2 242.440(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.366830 3 7 0 1.141824 0.000000 2.068219 4 6 0 2.319704 -0.007384 1.412920 5 6 0 2.373650 -0.002933 0.053726 6 6 0 1.198054 0.025020 -0.722978 7 6 0 1.270960 -0.070591 -2.238004 8 14 0 -0.371741 -0.373266 -3.209849 9 6 0 -1.330798 -1.811110 -2.432213 10 6 0 0.054646 -0.936756 -4.955176 11 6 0 -1.434649 1.181497 -3.234189 12 14 0 2.521920 1.265033 -2.942966 13 6 0 2.251415 1.634116 -4.765524 14 6 0 4.295215 0.632651 -2.769196 15 6 0 2.292266 2.864767 -1.974611 16 6 0 1.131211 0.000079 3.563430 17 1 0 -0.940589 0.002279 -0.497287 18 1 0 -0.911387 -0.008716 1.924978 19 1 0 3.203312 -0.026238 2.015129 20 1 0 3.331501 -0.036022 -0.413469 21 1 0 1.830926 -0.999126 -2.418364 22 1 0 -1.995667 -2.228790 -3.185622 23 1 0 -1.954411 -1.544271 -1.584634 24 1 0 -0.667124 -2.614274 -2.116729 25 1 0 -0.813753 -1.434090 -5.382623 26 1 0 0.869075 -1.659117 -4.966032 27 1 0 0.319042 -0.126538 -5.623085 28 1 0 -2.342088 1.005562 -3.808531 29 1 0 -0.917995 2.017800 -3.699196 30 1 0 -1.742305 1.503948 -2.241519 31 1 0 2.941765 2.427649 -5.048362 32 1 0 1.251002 1.986509 -4.995224 33 1 0 2.466340 0.782134 -5.403014 34 1 0 4.929019 1.185212 -3.460280 35 1 0 4.387684 -0.419734 -3.030490 36 1 0 4.724440 0.774932 -1.781106 37 1 0 2.928173 3.643070 -2.391458 38 1 0 2.546941 2.771617 -0.922391 39 1 0 1.265631 3.220109 -2.038116 40 1 0 1.663124 -0.869041 3.918996 41 1 0 0.109341 -0.036479 3.903713 42 1 0 1.600807 0.904633 3.918535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366830 0.000000 3 N 2.362476 1.340041 0.000000 4 C 2.716141 2.320173 1.347914 0.000000 5 C 2.374260 2.712649 2.361268 1.360272 0.000000 6 C 1.399520 2.408995 2.791875 2.412718 1.409282 7 C 2.574682 3.822977 4.308738 3.799094 2.544117 8 Si 3.252791 4.606898 5.503473 5.361692 4.280799 9 C 3.311616 4.414054 5.444986 5.600414 4.813764 10 C 5.043239 6.391264 7.168511 6.822526 5.598116 11 C 3.730165 4.962210 6.012461 6.091324 5.168791 12 Si 4.076940 5.151187 5.349481 4.542431 3.257281 13 C 5.518100 6.733868 7.113479 6.393150 5.091173 14 C 5.149521 5.996318 5.809019 4.669302 3.473509 15 C 4.166589 4.962520 5.086736 4.441326 3.513471 16 C 3.738673 2.470767 1.495249 2.457084 3.723129 17 H 1.063958 2.087977 3.304281 3.778690 3.359736 18 H 2.129846 1.068753 2.058221 3.271415 3.780620 19 H 3.784527 3.268362 2.062338 1.069474 2.129786 20 H 3.357253 3.777520 3.309797 2.088122 1.066229 21 H 3.193592 4.321833 4.647854 3.987631 2.719959 22 H 4.370169 5.447478 6.512619 6.686080 5.876967 23 H 2.952213 3.862077 5.031381 5.442005 4.877711 24 H 3.429289 4.406208 5.255522 5.308054 4.558100 25 H 5.629515 6.947944 7.835557 7.617969 6.462324 26 H 5.307488 6.604022 7.232409 6.747116 5.495876 27 H 5.633550 6.998336 7.736223 7.315888 6.038449 28 H 4.582733 5.768960 6.905432 7.072617 6.178371 29 H 4.312573 5.529815 6.448058 6.381050 5.385416 30 H 3.212770 4.279914 5.399435 5.669124 4.947719 31 H 6.327197 7.463388 7.731688 6.932858 5.679946 32 H 5.519374 6.781368 7.338281 6.795738 5.541671 33 H 5.990587 7.247438 7.627936 6.863076 5.513704 34 H 6.137874 7.000068 6.805283 5.654988 4.504424 35 H 5.349002 6.226105 6.058764 4.918381 3.707081 36 H 5.108150 5.729778 5.315352 4.073890 3.081866 37 H 5.250260 5.997574 6.029239 5.307481 4.424903 38 H 3.875510 4.405599 4.312767 3.637054 2.946347 39 H 4.015574 4.854336 5.219810 4.841222 3.998938 40 H 4.345082 3.167769 2.110061 2.730194 4.024339 41 H 3.905415 2.539500 2.106275 3.330255 4.466613 42 H 4.328494 3.145178 2.110141 2.761647 4.044467 6 7 8 9 10 6 C 0.000000 7 C 1.519790 0.000000 8 Si 2.967729 1.932501 0.000000 9 C 3.562015 3.136282 1.895231 0.000000 10 C 4.488195 3.100432 1.882948 3.008204 0.000000 11 C 3.817689 3.143314 1.883522 3.099943 3.109146 12 Si 2.866810 1.961061 3.335945 4.956507 3.870957 13 C 4.476711 3.202448 3.651118 5.490553 3.386908 14 C 3.761467 3.150053 4.794427 6.143090 5.022348 15 C 3.290601 3.119097 4.371225 5.932944 5.323748 16 C 4.287002 5.803548 6.948062 6.729757 8.637320 17 H 2.150639 2.815378 2.796894 2.680407 4.663159 18 H 3.385639 4.700733 5.175960 4.733883 7.009351 19 H 3.394248 4.671734 6.340491 6.597180 7.702486 20 H 2.156644 2.752445 4.652685 5.381756 5.672407 21 H 2.079360 1.099214 2.422786 3.264354 3.097495 22 H 4.619971 4.028232 2.465906 1.088179 3.000743 23 H 3.625351 3.605780 2.552924 1.085581 3.970634 24 H 3.519560 3.200188 2.510832 1.088608 3.375174 25 H 5.280972 4.011706 2.457981 3.019007 1.088195 26 H 4.576904 3.182304 2.505437 3.358985 1.088677 27 H 4.980631 3.516823 2.522254 3.967545 1.082803 28 H 4.797365 4.083965 2.478276 3.294024 3.291159 29 H 4.160134 3.359759 2.501010 4.054159 3.354537 30 H 3.624763 3.399845 2.517944 3.345940 4.068170 31 H 5.246152 4.114718 4.712174 6.562477 4.434339 32 H 4.701312 3.440104 3.374818 5.258956 3.158852 33 H 4.907598 3.489034 3.768240 5.474380 2.995231 34 H 4.770636 4.056155 5.530789 7.015709 5.522407 35 H 3.961838 3.234796 4.763031 5.915649 4.769376 36 H 3.757313 3.584717 5.415785 6.616454 5.900133 37 H 4.343665 4.069543 5.262144 6.920157 5.983696 38 H 3.066441 3.381880 4.862249 6.190138 6.018880 39 H 3.455828 3.296769 4.119016 5.675378 5.220656 40 H 4.750110 6.220930 7.430134 7.084413 9.019019 41 H 4.753457 6.250698 7.137761 6.735523 8.904684 42 H 4.741263 6.242022 7.505853 7.503437 9.193697 11 12 13 14 15 11 C 0.000000 12 Si 3.968152 0.000000 13 C 4.017079 1.879126 0.000000 14 C 5.774842 1.890682 3.027438 0.000000 15 C 4.278999 1.884040 3.050470 3.102502 0.000000 16 C 7.361183 6.772545 8.561333 7.107265 6.342270 17 H 3.020808 4.423218 5.574014 5.742176 4.563734 18 H 5.320471 6.091545 7.580570 7.039555 5.807503 19 H 7.108069 5.168595 7.045576 4.951379 5.010583 20 H 5.670537 2.957451 4.785011 2.631600 3.454237 21 H 4.010570 2.424685 3.552455 2.976324 3.916558 22 H 3.456466 5.716142 5.954481 6.923616 6.767366 23 H 3.228157 5.456629 6.157044 6.723095 6.134001 24 H 4.030594 5.089370 5.795067 5.965991 6.228810 25 H 3.441305 4.935981 4.380634 6.099425 6.304132 26 H 4.046667 3.921141 3.577213 4.670838 5.607103 27 H 3.239322 3.737938 2.751251 4.952879 5.113989 28 H 1.088240 4.947232 4.734046 6.728527 5.319506 29 H 1.087459 3.601605 3.365922 5.473673 3.741299 30 H 1.088127 4.328132 4.726240 6.122847 4.266243 31 H 4.898686 2.441442 1.089162 3.201319 3.171888 32 H 3.310893 2.519430 1.085251 4.006915 3.313559 33 H 4.481184 2.507612 1.085569 3.210005 4.015173 34 H 6.367685 2.463353 3.012431 1.088406 3.461299 35 H 6.041937 2.515387 3.433990 1.088274 4.036535 36 H 6.341224 2.537954 3.969987 1.086645 3.212527 37 H 5.079740 2.474725 3.182780 3.327779 1.088069 38 H 4.870929 2.520545 4.018821 3.323000 1.086602 39 H 3.588599 2.493860 3.305435 4.050654 1.088246 40 H 8.060332 7.237286 9.057194 7.342676 7.005122 41 H 7.403851 7.375059 9.084880 7.905504 6.909203 42 H 7.775096 6.932426 8.738897 7.215231 6.248953 16 17 18 19 20 16 C 0.000000 17 H 4.558704 0.000000 18 H 2.618551 2.422466 0.000000 19 H 2.586800 4.846129 4.115725 0.000000 20 H 4.545141 4.273083 4.844706 2.431999 0.000000 21 H 6.104906 3.517762 5.231235 4.741922 2.683076 22 H 7.764981 3.649384 5.676498 7.676486 6.393104 23 H 6.197472 2.145223 3.970291 6.470304 5.620259 24 H 6.506386 3.089293 4.814976 6.224987 5.053462 25 H 9.266693 5.093698 7.445957 8.534964 6.620439 26 H 8.693295 5.099490 7.306154 7.539998 5.424371 27 H 9.223216 5.279874 7.648601 8.165255 6.018571 28 H 8.211006 3.732976 5.995731 8.107471 6.693351 29 H 7.811285 3.783524 5.978139 7.335992 5.750860 30 H 6.649522 2.437232 4.509798 6.702212 5.608634 31 H 9.128755 6.455027 8.331275 7.482171 5.263440 32 H 8.786969 5.382534 7.519711 7.550346 5.423245 33 H 9.098973 6.023413 8.107649 7.498363 5.129663 34 H 8.072199 6.680640 8.033481 5.867348 3.650552 35 H 7.366183 5.914872 7.266758 5.197678 2.848080 36 H 6.486583 5.859841 6.790561 4.167386 2.113849 37 H 7.208408 5.640085 6.834427 5.740865 4.196526 38 H 5.459698 4.473568 5.272362 4.109481 2.959286 39 H 6.462505 4.194757 5.556153 5.542758 4.184457 40 H 1.079225 5.200199 3.368141 2.589827 4.716742 41 H 1.077659 4.524672 2.226668 3.624847 5.387057 42 H 1.079276 5.174207 3.334606 2.656595 4.758823 21 22 23 24 25 21 H 0.000000 22 H 4.091891 0.000000 23 H 3.914214 1.741674 0.000000 24 H 2.989973 1.748187 1.756457 0.000000 25 H 3.996292 2.618260 3.967110 3.475687 0.000000 26 H 2.802027 3.420692 4.406712 3.375019 1.748169 27 H 3.649307 3.964665 4.846405 4.410883 1.746636 28 H 4.833775 3.311956 3.405533 4.332541 3.281078 29 H 4.277726 4.411198 4.270115 4.901352 3.841919 30 H 4.366307 3.858609 3.125401 4.258092 4.400093 31 H 4.460229 7.037788 7.193477 6.858538 5.397099 32 H 3.986293 5.619988 5.862867 5.756052 4.014198 33 H 3.533380 5.821684 6.287705 5.670437 3.958671 34 H 3.931298 7.725421 7.638700 6.896233 6.598149 35 H 2.692101 6.636560 6.601308 5.585879 5.797965 36 H 3.453376 7.493654 7.072791 6.377172 6.965794 37 H 4.770185 7.704131 7.169317 7.221911 6.980447 38 H 4.119359 7.124716 6.271175 6.384707 6.991131 39 H 4.273885 6.453165 5.768331 6.146686 6.096813 40 H 6.340916 8.106248 6.620607 6.701184 9.642319 41 H 6.622629 7.713362 6.054294 6.594972 9.436179 42 H 6.620691 8.556986 6.994397 7.345109 9.889958 26 27 28 29 30 26 H 0.000000 27 H 1.755863 0.000000 28 H 4.330345 3.414068 0.000000 29 H 4.279978 3.135250 1.750606 0.000000 30 H 4.924150 4.282829 1.750331 1.751672 0.000000 31 H 4.583064 3.705787 5.610581 4.109255 5.538240 32 H 3.665693 2.393266 3.909065 2.526898 4.095808 33 H 2.949901 2.342009 5.070826 3.985422 5.313075 34 H 5.180795 5.258355 7.281658 5.910825 6.789222 35 H 4.202737 4.833359 6.922907 5.876987 6.473005 36 H 5.561671 5.914472 7.355234 6.087763 6.523974 37 H 6.243517 5.609003 6.061369 4.375464 5.139230 38 H 6.228778 5.954776 5.945701 4.503850 4.663122 39 H 5.704103 4.994805 4.588488 2.995489 3.469043 40 H 8.955358 9.664842 8.903400 8.545927 7.428321 41 H 9.048896 9.529531 8.159293 7.942274 6.600408 42 H 9.275978 9.682394 8.675492 8.100206 7.034333 31 32 33 34 35 31 H 0.000000 32 H 1.748173 0.000000 33 H 1.749150 1.758937 0.000000 34 H 2.831048 4.065211 3.162511 0.000000 35 H 3.777576 4.414630 3.280994 1.747459 0.000000 36 H 4.072390 4.885002 4.268171 1.740634 1.761134 37 H 2.921741 3.512363 4.179440 3.344673 4.364048 38 H 4.159067 4.345552 4.903114 3.825162 4.244661 39 H 3.535393 3.204134 4.325270 4.425355 4.896987 40 H 9.639325 9.369489 9.501127 8.327048 7.477999 41 H 9.707431 9.197117 9.635391 8.885394 8.156856 42 H 9.193639 8.985985 9.362449 8.099545 7.603262 36 37 38 39 40 36 H 0.000000 37 H 3.438797 0.000000 38 H 3.076629 1.750122 0.000000 39 H 4.243619 1.751511 1.757197 0.000000 40 H 6.675737 7.860109 6.121645 7.236458 0.000000 41 H 7.367137 7.817550 6.092502 6.873697 1.762848 42 H 6.500755 7.005495 5.274027 6.399646 1.774768 41 42 41 H 0.000000 42 H 1.763628 0.000000 Interatomic angles: C1-C2-N3=121.5612 C2-N3-C4=119.3495 N3-C4-C5=121.3598 C2-C1-C6=121.1038 C1-C6-C7=123.7046 C6-C7-Si8=118.0599 C7-Si8-C9=110.0373 C7-Si8-C10=108.6945 C9-Si8-C10=105.5379 C7-Si8-C11=110.9103 C9-Si8-C11=110.2416 C10-Si8-C11=111.2744 C6-C7-Si12=110.2494 Si8-C7-Si12=117.9131 C7-Si12-C13=112.9919 C7-Si12-C14=109.7219 C13-Si12-C14=106.8491 C7-Si12-C15=108.4076 C13-Si12-C15=108.3116 C14-Si12-C15=110.5539 C2-N3-C16=121.1545 C4-N3-C16=119.4951 C2-C1-H17=117.8652 C6-C1-H17=121.0173 C1-C2-H18=121.4828 N3-C2-H18=116.9539 N3-C4-H19=116.6367 C5-C4-H19=122.001 C4-C5-H20=118.2522 C6-C7-H21=103.9542 Si8-C7-H21=102.604 Si12-C7-H21=101.033 Si8-C9-H22=108.4395 Si8-C9-H23=115.1233 H22-C9-H23=106.4947 Si8-C9-H24=111.7241 H22-C9-H24=106.8552 H23-C9-H24=107.7762 Si8-C10-H25=108.6724 Si8-C10-H26=112.161 H25-C10-H26=106.8475 Si8-C10-H27=113.7733 H25-C10-H27=107.1298 H26-C10-H27=107.9188 Si8-C11-H28=110.1166 Si8-C11-H29=111.8531 H28-C11-H29=107.1467 Si8-C11-H30=113.1026 H28-C11-H30=107.0746 H29-C11-H30=107.2493 Si12-C13-H31=107.6815 Si12-C13-H32=113.6883 H31-C13-H32=107.0226 Si12-C13-H33=112.7626 H31-C13-H33=107.0865 H32-C13-H33=108.2434 Si12-C14-H34=108.5424 Si12-C14-H35=112.3999 H34-C14-H35=106.7984 Si12-C14-H36=114.2208 H34-C14-H36=106.3122 H35-C14-H36=108.1424 Si12-C15-H37=109.8292 Si12-C15-H38=113.3505 H37-C15-H38=107.1771 Si12-C15-H39=111.2387 H37-C15-H39=107.183 H38-C15-H39=107.7948 N3-C16-H40=109.021 N3-C16-H41=108.8131 H40-C16-H41=109.6333 N3-C16-H42=109.0243 H40-C16-H42=110.6157 H41-C16-H42=109.7014 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.558866 -1.136623 0.340008 2 6 0 2.920655 -1.147321 0.456796 3 7 0 3.670747 -0.129686 0.012393 4 6 0 3.071312 0.927595 -0.570450 5 6 0 1.719228 0.988546 -0.706437 6 6 0 0.890540 -0.046351 -0.228589 7 6 0 -0.608636 -0.011608 -0.475629 8 14 0 -1.628556 -1.610290 -0.103421 9 6 0 -0.791754 -3.113989 -0.897495 10 6 0 -3.307100 -1.464702 -0.944126 11 6 0 -1.814211 -1.872354 1.752518 12 14 0 -1.352447 1.707705 0.104431 13 6 0 -3.207416 1.643420 0.397809 14 6 0 -1.053434 3.014580 -1.228740 15 6 0 -0.514927 2.204465 1.717315 16 6 0 5.159961 -0.150863 0.144909 17 1 0 1.020996 -1.974527 0.715002 18 1 0 3.436445 -1.972200 0.899252 19 1 0 3.712369 1.706264 -0.926113 20 1 0 1.299200 1.835790 -1.198980 21 1 0 -0.695297 0.079381 -1.567637 22 1 0 -1.541715 -3.889251 -1.041229 23 1 0 0.005180 -3.560958 -0.311320 24 1 0 -0.388908 -2.878301 -1.880974 25 1 0 -3.735621 -2.460244 -1.041251 26 1 0 -3.228526 -1.055508 -1.949912 27 1 0 -4.019901 -0.862909 -0.394378 28 1 0 -2.414334 -2.759060 1.947124 29 1 0 -2.315434 -1.034536 2.231480 30 1 0 -0.862594 -2.012659 2.261203 31 1 0 -3.516213 2.616465 0.777418 32 1 0 -3.506967 0.905231 1.134773 33 1 0 -3.770618 1.462798 -0.512488 34 1 0 -1.753895 3.833184 -1.074248 35 1 0 -1.232677 2.632328 -2.231784 36 1 0 -0.060110 3.454609 -1.206828 37 1 0 -0.958571 3.123015 2.095919 38 1 0 0.551662 2.383081 1.611542 39 1 0 -0.650289 1.442789 2.482694 40 1 0 5.601645 -0.062831 -0.835853 41 1 0 5.455761 -1.085395 0.592684 42 1 0 5.468723 0.668665 0.775683 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5543710 0.3057989 0.2303772 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1420.1354580659 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.66330397 A.U. after 8 cycles Convg = 0.9935D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000661857 0.010624411 -0.000700698 2 6 -0.000016591 0.000004350 -0.000013900 3 7 0.000044468 -0.000011445 0.000005848 4 6 -0.000011686 -0.000004820 0.000011100 5 6 -0.000005351 0.000028804 -0.000035644 6 6 -0.001259714 -0.014053871 0.000819414 7 6 0.006945837 -0.000981333 0.000439115 8 14 0.000021651 -0.000008002 0.000002114 9 6 0.000001808 -0.000042584 -0.000037361 10 6 -0.000021791 0.000009920 -0.000016455 11 6 0.000021513 0.000014944 0.000015071 12 14 -0.005032316 0.004425457 -0.000532297 13 6 0.000008125 0.000005333 -0.000001266 14 6 0.000028149 0.000021645 0.000001577 15 6 0.000005717 -0.000021161 0.000003051 16 6 -0.000016513 0.000003435 -0.000000705 17 1 -0.000011080 -0.000008232 -0.000002585 18 1 -0.000000993 0.000002843 0.000003860 19 1 -0.000001214 -0.000001065 -0.000002620 20 1 -0.000002013 -0.000021508 0.000001765 21 1 0.000008650 -0.000005051 -0.000004506 22 1 -0.000003338 -0.000012484 0.000001663 23 1 0.000004986 0.000034951 0.000019717 24 1 -0.000004127 0.000005257 0.000000077 25 1 -0.000009270 -0.000006807 0.000005917 26 1 -0.000004251 0.000000537 0.000005264 27 1 -0.000017227 -0.000029841 0.000003648 28 1 -0.000000714 -0.000001396 0.000000540 29 1 -0.000001354 0.000006546 0.000002614 30 1 -0.000001928 -0.000003788 0.000008254 31 1 0.000004504 0.000003494 0.000007534 32 1 0.000017052 0.000000693 0.000003363 33 1 0.000010544 0.000018567 0.000003302 34 1 0.000003929 -0.000012033 -0.000003071 35 1 -0.000006695 -0.000005573 -0.000006901 36 1 -0.000007031 0.000022522 -0.000004448 37 1 -0.000001985 0.000002210 -0.000002945 38 1 -0.000004240 -0.000005304 0.000010211 39 1 -0.000022182 -0.000000491 -0.000009667 40 1 0.000004682 0.000005035 -0.000001236 41 1 -0.000004400 -0.000002711 0.000002060 42 1 -0.000001751 -0.000001457 -0.000000775 ------------------------------------------------------------------- Cartesian Forces: Max 0.014053871 RMS 0.001799887 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000030( 1) 3 N 2 -0.000005( 2) 1 -0.000112( 42) 4 C 3 -0.000005( 3) 2 -0.000106( 43) 1 -0.000017( 82) 0 5 C 4 0.000034( 4) 3 -0.000021( 44) 2 0.000018( 83) 0 6 C 1 0.000017( 5) 2 -0.000094( 45) 3 -0.000015( 84) 0 7 C 6 -0.000037( 6) 1 -0.000031( 46) 2 0.000002( 85) 0 8 Si 7 0.000012( 7) 6 -0.000338( 47) 1 0.000024( 86) 0 9 C 8 0.000005( 8) 7 -0.000002( 48) 6 0.000005( 87) 0 10 C 8 -0.000003( 9) 7 0.000214( 49) 6 0.000117( 88) 0 11 C 8 0.000003( 10) 7 -0.000119( 50) 6 -0.000057( 89) 0 12 Si 7 0.000038( 11) 6 -0.000251( 51) 1 -0.023492( 90) 0 13 C 12 -0.000013( 12) 7 0.000213( 52) 6 -0.000008( 91) 0 14 C 12 0.000007( 13) 7 0.000104( 53) 6 -0.000035( 92) 0 15 C 12 -0.000018( 14) 7 -0.000116( 54) 6 -0.000050( 93) 0 16 C 3 -0.000001( 15) 2 -0.000046( 55) 1 0.000000( 94) 0 17 H 1 0.000011( 16) 2 -0.000006( 56) 3 -0.000015( 95) 0 18 H 2 0.000003( 17) 1 0.000006( 57) 6 -0.000005( 96) 0 19 H 4 -0.000002( 18) 3 0.000003( 58) 2 0.000002( 97) 0 20 H 5 -0.000002( 19) 4 -0.000002( 59) 3 0.000038( 98) 0 21 H 7 0.000009( 20) 6 0.000006( 60) 1 -0.000010( 99) 0 22 H 9 0.000006( 21) 8 0.000022( 61) 7 0.000010( 100) 0 23 H 9 0.000021( 22) 8 -0.000068( 62) 7 -0.000018( 101) 0 24 H 9 -0.000006( 23) 8 0.000001( 63) 7 0.000004( 102) 0 25 H 10 0.000008( 24) 8 -0.000018( 64) 7 -0.000010( 103) 0 26 H 10 -0.000004( 25) 8 -0.000010( 65) 7 0.000005( 104) 0 27 H 10 -0.000029( 26) 8 0.000030( 66) 7 -0.000024( 105) 0 28 H 11 0.000001( 27) 8 -0.000002( 67) 7 0.000002( 106) 0 29 H 11 0.000003( 28) 8 0.000011( 68) 7 -0.000007( 107) 0 30 H 11 0.000007( 29) 8 -0.000011( 69) 7 -0.000006( 108) 0 31 H 13 0.000003( 30) 12 -0.000018( 70) 7 -0.000002( 109) 0 32 H 13 -0.000016( 31) 12 0.000002( 71) 7 0.000012( 110) 0 33 H 13 -0.000014( 32) 12 0.000010( 72) 7 -0.000029( 111) 0 34 H 14 -0.000002( 33) 12 0.000017( 73) 7 -0.000019( 112) 0 35 H 14 0.000006( 34) 12 -0.000017( 74) 7 0.000007( 113) 0 36 H 14 -0.000004( 35) 12 -0.000029( 75) 7 -0.000036( 114) 0 37 H 15 0.000002( 36) 12 0.000000( 76) 7 0.000008( 115) 0 38 H 15 0.000009( 37) 12 -0.000005( 77) 7 -0.000014( 116) 0 39 H 15 0.000021( 38) 12 -0.000023( 78) 7 -0.000005( 117) 0 40 H 16 -0.000002( 39) 3 -0.000001( 79) 2 0.000013( 118) 0 41 H 16 0.000005( 40) 3 0.000001( 80) 2 0.000005( 119) 0 42 H 16 -0.000002( 41) 3 0.000000( 81) 2 0.000002( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.023492292 RMS 0.002145299 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 25 out of a maximum of 130 on scan point 5 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 2 3 4 6 5 7 8 10 9 11 13 12 15 17 16 14 18 20 19 22 21 24 25 Eigenvalues --- -0.00007 0.00021 0.00143 0.00226 0.00352 Eigenvalues --- 0.00465 0.00610 0.01242 0.03057 0.03606 Eigenvalues --- 0.04122 0.06059 0.07606 0.07649 0.07743 Eigenvalues --- 0.07808 0.07860 0.08002 0.08105 0.08133 Eigenvalues --- 0.08184 0.08412 0.08577 0.08790 0.09192 Eigenvalues --- 0.09804 0.10387 0.12101 0.12317 0.15641 Eigenvalues --- 0.16761 0.17325 0.17778 0.18323 0.18478 Eigenvalues --- 0.18644 0.19087 0.19536 0.19819 0.20023 Eigenvalues --- 0.20347 0.20520 0.20939 0.21764 0.22226 Eigenvalues --- 0.23035 0.24105 0.24300 0.26036 0.28244 Eigenvalues --- 0.29721 0.30003 0.30184 0.30311 0.31073 Eigenvalues --- 0.31122 0.31384 0.31687 0.31914 0.32326 Eigenvalues --- 0.32470 0.32619 0.32847 0.33412 0.33630 Eigenvalues --- 0.33732 0.34019 0.34119 0.34377 0.34964 Eigenvalues --- 0.35113 0.35156 0.35669 0.36398 0.37335 Eigenvalues --- 0.37641 0.38278 0.38313 0.38348 0.38397 Eigenvalues --- 0.38413 0.38474 0.38510 0.38520 0.38561 Eigenvalues --- 0.38609 0.38750 0.38851 0.39037 0.39176 Eigenvalues --- 0.39292 0.39439 0.39503 0.39757 0.40310 Eigenvalues --- 0.40705 0.40933 0.41156 0.41247 0.41318 Eigenvalues --- 0.41621 0.43691 0.44552 0.44661 0.47253 Eigenvalues --- 0.48063 0.48411 0.49212 0.51829 0.56218 Eigenvalues --- 0.57999 0.59873 0.61781 0.73835 0.77458 Eigenvalues --- 0.81955 2.06646 3.45804 24.159131000.00000 RFO step: Lambda=-6.92005365D-05. Quartic linear search produced a step of -0.12292. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.58293 -0.00003 0.00000 0.00000 -0.00001 2.58293 r2 2.53231 -0.00001 0.00001 0.00003 0.00003 2.53234 r3 2.54719 -0.00001 0.00000 -0.00002 -0.00003 2.54716 r4 2.57054 0.00003 0.00000 0.00004 0.00004 2.57058 r5 2.64471 0.00002 0.00000 0.00002 0.00002 2.64473 r6 2.87199 -0.00004 -0.00001 0.00008 0.00007 2.87206 r7 3.65190 0.00001 -0.00002 0.00011 0.00010 3.65200 r8 3.58147 0.00001 -0.00006 0.00057 0.00051 3.58198 r9 3.55826 0.00000 0.00002 -0.00025 -0.00023 3.55803 r10 3.55934 0.00000 0.00001 -0.00007 -0.00006 3.55928 r11 3.70587 0.00004 0.00002 -0.00011 -0.00008 3.70579 r12 3.55103 -0.00001 -0.00001 0.00002 0.00002 3.55105 r13 3.57287 0.00001 -0.00002 0.00011 0.00009 3.57296 r14 3.56032 -0.00002 0.00001 -0.00005 -0.00004 3.56027 r15 2.82561 0.00000 0.00000 0.00000 0.00000 2.82561 r16 2.01059 0.00001 0.00000 0.00001 0.00001 2.01060 r17 2.01965 0.00000 0.00000 0.00000 0.00000 2.01965 r18 2.02101 0.00000 0.00000 0.00000 0.00000 2.02101 r19 2.01488 0.00000 0.00000 -0.00002 -0.00002 2.01486 r20 2.07721 0.00001 0.00000 0.00000 0.00000 2.07721 r21 2.05636 0.00001 0.00001 -0.00012 -0.00011 2.05625 r22 2.05145 0.00002 -0.00003 0.00026 0.00024 2.05169 r23 2.05717 -0.00001 0.00001 -0.00007 -0.00007 2.05710 r24 2.05639 0.00001 0.00000 0.00005 0.00005 2.05644 r25 2.05730 0.00000 -0.00001 0.00005 0.00004 2.05734 r26 2.04620 -0.00003 0.00001 -0.00013 -0.00012 2.04608 r27 2.05648 0.00000 0.00000 0.00000 0.00000 2.05648 r28 2.05500 0.00000 0.00001 -0.00006 -0.00005 2.05495 r29 2.05626 0.00001 -0.00001 0.00006 0.00006 2.05632 r30 2.05822 0.00000 0.00000 0.00000 0.00000 2.05822 r31 2.05083 -0.00002 0.00000 -0.00003 -0.00003 2.05080 r32 2.05143 -0.00001 -0.00001 0.00004 0.00004 2.05146 r33 2.05679 0.00000 0.00000 0.00000 0.00000 2.05678 r34 2.05654 0.00001 0.00000 0.00001 0.00001 2.05655 r35 2.05346 0.00000 0.00000 -0.00001 -0.00001 2.05345 r36 2.05615 0.00000 0.00000 0.00000 0.00000 2.05616 r37 2.05338 0.00001 0.00000 0.00004 0.00003 2.05341 r38 2.05649 0.00002 0.00001 -0.00003 -0.00003 2.05646 r39 2.03944 0.00000 0.00000 -0.00001 -0.00002 2.03942 r40 2.03648 0.00000 0.00000 0.00001 0.00001 2.03649 r41 2.03954 0.00000 0.00000 0.00001 0.00001 2.03955 a1 2.12164 -0.00011 0.00000 0.00000 0.00000 2.12164 a2 2.08304 -0.00011 0.00000 0.00001 0.00000 2.08305 a3 2.11813 -0.00002 0.00000 0.00001 0.00001 2.11813 a4 2.11366 -0.00009 0.00000 -0.00003 -0.00003 2.11363 a5 2.15905 -0.00003 0.00001 -0.00013 -0.00012 2.15893 a6 2.06053 -0.00034 0.00001 -0.00048 -0.00048 2.06006 a7 1.92051 0.00000 0.00000 -0.00019 -0.00019 1.92033 a8 1.89708 0.00021 0.00006 -0.00005 0.00001 1.89708 a9 1.93575 -0.00012 -0.00001 -0.00007 -0.00008 1.93567 a10 1.92421 -0.00025 -0.00001 -0.00017 -0.00018 1.92403 a11 1.97208 0.00021 0.00003 0.00000 0.00003 1.97211 a12 1.91501 0.00010 -0.00002 0.00032 0.00030 1.91531 a13 1.89207 -0.00012 -0.00001 -0.00009 -0.00010 1.89197 a14 2.11454 -0.00005 -0.00001 -0.00007 -0.00008 2.11446 a15 2.05714 -0.00001 0.00000 -0.00001 0.00000 2.05713 a16 2.12027 0.00001 0.00000 0.00001 0.00001 2.12028 a17 2.03569 0.00000 0.00000 0.00001 0.00001 2.03571 a18 2.06389 0.00000 0.00000 -0.00001 -0.00001 2.06388 a19 1.81434 0.00001 -0.00001 0.00012 0.00011 1.81445 a20 1.89263 0.00002 -0.00003 0.00039 0.00036 1.89299 a21 2.00928 -0.00007 0.00024 -0.00234 -0.00210 2.00718 a22 1.94995 0.00000 -0.00021 0.00183 0.00162 1.95157 a23 1.89669 -0.00002 0.00001 -0.00031 -0.00030 1.89639 a24 1.95758 -0.00001 0.00007 -0.00064 -0.00057 1.95700 a25 1.98572 0.00003 -0.00007 0.00089 0.00082 1.98654 a26 1.92190 0.00000 -0.00001 0.00011 0.00010 1.92199 a27 1.95220 0.00001 -0.00005 0.00038 0.00033 1.95254 a28 1.97401 -0.00001 0.00008 -0.00063 -0.00055 1.97346 a29 1.87940 -0.00002 -0.00001 -0.00005 -0.00006 1.87933 a30 1.98424 0.00000 -0.00003 0.00027 0.00024 1.98448 a31 1.96808 0.00001 0.00004 -0.00025 -0.00021 1.96787 a32 1.89442 0.00002 0.00001 -0.00011 -0.00010 1.89432 a33 1.96175 -0.00002 -0.00004 0.00016 0.00012 1.96187 a34 1.99353 -0.00003 0.00003 -0.00011 -0.00008 1.99345 a35 1.91688 0.00000 -0.00001 0.00006 0.00005 1.91693 a36 1.97834 -0.00001 0.00004 -0.00021 -0.00017 1.97817 a37 1.94148 -0.00002 -0.00003 0.00013 0.00010 1.94159 a38 1.90277 0.00000 -0.00001 -0.00002 -0.00003 1.90275 a39 1.89915 0.00000 0.00000 0.00001 0.00001 1.89915 a40 1.90283 0.00000 0.00001 0.00002 0.00002 1.90285 d1 -0.00629 -0.00002 0.00001 -0.00005 -0.00003 -0.00632 d2 0.01025 0.00002 0.00000 0.00004 0.00003 0.01028 d3 -0.02088 -0.00002 -0.00001 0.00001 0.00000 -0.02088 d4 3.06471 0.00000 -0.00002 0.00034 0.00031 3.06502 d6 5.43253 0.00000 -0.00059 0.00473 0.00414 5.43667 d7 3.42341 0.00012 -0.00049 0.00387 0.00338 3.42679 d8 1.28297 -0.00006 -0.00047 0.00351 0.00304 1.28600 d10 3.48785 -0.00001 0.00036 -0.00329 -0.00293 3.48492 d11 1.40887 -0.00003 0.00032 -0.00312 -0.00280 1.40607 d12 5.58330 -0.00005 0.00029 -0.00294 -0.00264 5.58066 d13 3.14153 0.00000 -0.00013 -0.00038 -0.00051 3.14102 d14 3.14402 -0.00001 0.00000 -0.00023 -0.00023 3.14379 d15 3.13028 0.00000 -0.00001 0.00002 0.00001 3.13029 d16 3.16165 0.00000 0.00000 0.00002 0.00001 3.16166 d17 3.17018 0.00004 0.00001 0.00010 0.00010 3.17028 d18 4.23362 -0.00001 -0.00004 0.00042 0.00038 4.23400 d19 3.54615 0.00001 -0.00266 0.02420 0.02155 3.56770 d20 1.46680 -0.00002 -0.00285 0.02582 0.02297 1.48977 d21 5.59704 0.00000 -0.00281 0.02563 0.02282 5.61986 d22 2.79773 -0.00001 -0.00131 0.01146 0.01015 2.80787 d23 0.73993 0.00001 -0.00136 0.01207 0.01071 0.75065 d24 4.87900 -0.00002 -0.00134 0.01170 0.01036 4.88936 d25 3.11306 0.00000 -0.00043 0.00356 0.00313 3.11618 d26 1.03570 -0.00001 -0.00038 0.00320 0.00282 1.03851 d27 5.20308 -0.00001 -0.00040 0.00331 0.00291 5.20598 d28 3.07709 0.00000 0.00002 -0.00030 -0.00029 3.07681 d29 1.01089 0.00001 0.00005 -0.00047 -0.00042 1.01047 d30 5.13513 -0.00003 0.00005 -0.00058 -0.00053 5.13460 d31 2.79094 -0.00002 0.00041 -0.00253 -0.00212 2.78882 d32 0.73317 0.00001 0.00042 -0.00250 -0.00208 0.73109 d33 4.85754 -0.00004 0.00045 -0.00271 -0.00226 4.85528 d34 3.20832 0.00001 0.00010 -0.00119 -0.00108 3.20724 d35 1.11667 -0.00001 0.00008 -0.00105 -0.00097 1.11570 d36 5.27644 0.00000 0.00007 -0.00102 -0.00095 5.27550 d37 2.12212 0.00001 0.00155 0.00399 0.00555 2.12767 d38 6.31908 0.00000 0.00159 0.00408 0.00567 6.32475 d39 4.23138 0.00000 0.00154 0.00396 0.00551 4.23689 d5 6.20206 0.00002 -0.00006 0.00055 0.00050 6.20256 d9 2.35619 -0.02349 0.00000 0.00000 0.00000 2.35619 Item Value Threshold Converged? Maximum Force 0.000338 0.002500 YES RMS Force 0.000057 0.001667 YES Maximum Displacement 0.022971 0.010000 NO RMS Displacement 0.004129 0.006667 YES Predicted change in Energy=-8.483395D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.366827( 1) 3 3 N 2 1.340058( 2) 1 121.561( 42) 4 4 C 3 1.347899( 3) 2 119.350( 43) 1 -0.362( 82) 0 5 5 C 4 1.360292( 4) 3 121.360( 44) 2 0.589( 83) 0 6 6 C 1 1.399531( 5) 2 121.102( 45) 3 -1.196( 84) 0 7 7 C 6 1.519829( 6) 1 123.698( 46) 2 175.613( 85) 0 8 8 Si 7 1.932553( 7) 6 118.033( 47) 1 355.381( 86) 0 9 9 C 8 1.895502( 8) 7 110.027( 48) 6 311.498( 87) 0 10 10 C 8 1.882828( 9) 7 108.695( 49) 6 196.341( 88) 0 11 11 C 8 1.883489( 10) 7 110.906( 50) 6 73.683( 89) 0 12 12 Si 7 1.961017( 11) 6 110.239( 51) 1 135.000( 90) 0 13 13 C 12 1.879135( 12) 7 112.994( 52) 6 199.671( 91) 0 14 14 C 12 1.890730( 13) 7 109.739( 53) 6 80.562( 92) 0 15 15 C 12 1.884016( 14) 7 108.402( 54) 6 319.748( 93) 0 16 16 C 3 1.495249( 15) 2 121.150( 55) 1 179.967( 94) 0 17 17 H 1 1.063964( 16) 2 117.865( 56) 3 180.126( 95) 0 18 18 H 2 1.068754( 17) 1 121.483( 57) 6 179.352( 96) 0 19 19 H 4 1.069472( 18) 3 116.637( 58) 2 181.150( 97) 0 20 20 H 5 1.066220( 19) 4 118.252( 59) 3 181.644( 98) 0 21 21 H 7 1.099214( 20) 6 103.960( 60) 1 242.591( 99) 0 22 22 H 9 1.088122( 21) 8 108.460( 61) 7 204.414(100) 0 23 23 H 9 1.085707( 22) 8 115.003( 62) 7 85.357(101) 0 24 24 H 9 1.088573( 23) 8 111.817( 63) 7 321.994(102) 0 25 25 H 10 1.088221( 24) 8 108.655( 64) 7 160.879(103) 0 26 26 H 10 1.088699( 25) 8 112.128( 65) 7 43.009(104) 0 27 27 H 10 1.082741( 26) 8 113.820( 66) 7 280.139(105) 0 28 28 H 11 1.088242( 27) 8 110.122( 67) 7 178.544(106) 0 29 29 H 11 1.087432( 28) 8 111.872( 68) 7 59.502(107) 0 30 30 H 11 1.088157( 29) 8 113.071( 69) 7 298.281(108) 0 31 31 H 13 1.089163( 30) 12 107.678( 70) 7 176.288(109) 0 32 32 H 13 1.085236( 31) 12 113.702( 71) 7 57.895(110) 0 33 33 H 13 1.085588( 32) 12 112.750( 72) 7 294.191(111) 0 34 34 H 14 1.088404( 33) 12 108.537( 73) 7 159.788(112) 0 35 35 H 14 1.088278( 34) 12 112.407( 74) 7 41.889(113) 0 36 36 H 14 1.086640( 35) 12 114.216( 75) 7 278.187(114) 0 37 37 H 15 1.088071( 36) 12 109.832( 76) 7 183.761(115) 0 38 38 H 15 1.086618( 37) 12 113.341( 77) 7 63.925(116) 0 39 39 H 15 1.088232( 38) 12 111.245( 78) 7 302.264(117) 0 40 40 H 16 1.079215( 39) 3 109.019( 79) 2 121.906(118) 0 41 41 H 16 1.077662( 40) 3 108.813( 80) 2 362.382(119) 0 42 42 H 16 1.079282( 41) 3 109.026( 81) 2 242.756(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.366827 3 7 0 1.141838 0.000000 2.068226 4 6 0 2.319709 -0.007421 1.412941 5 6 0 2.373671 -0.002970 0.053727 6 6 0 1.198083 0.025021 -0.722950 7 6 0 1.270830 -0.070208 -2.238047 8 14 0 -0.372647 -0.371534 -3.209102 9 6 0 -1.335660 -1.804376 -2.426481 10 6 0 0.052326 -0.940646 -4.952819 11 6 0 -1.431974 1.185573 -3.236974 12 14 0 2.521985 1.265471 -2.942433 13 6 0 2.254875 1.631659 -4.766085 14 6 0 4.295720 0.635316 -2.764591 15 6 0 2.289158 2.866167 -1.976472 16 6 0 1.131098 0.000727 3.563436 17 1 0 -0.940596 0.002063 -0.497287 18 1 0 -0.911384 -0.008726 1.924983 19 1 0 3.203319 -0.026284 2.015143 20 1 0 3.331518 -0.036184 -0.413446 21 1 0 1.830266 -0.998983 -2.418820 22 1 0 -1.985666 -2.237193 -3.184221 23 1 0 -1.975144 -1.526992 -1.594087 24 1 0 -0.673677 -2.599076 -2.087040 25 1 0 -0.820769 -1.427818 -5.382462 26 1 0 0.857871 -1.672976 -4.960283 27 1 0 0.328593 -0.134510 -5.620764 28 1 0 -2.341384 1.009512 -3.808155 29 1 0 -0.914801 2.019032 -3.706426 30 1 0 -1.736117 1.512217 -2.244560 31 1 0 2.944913 2.425601 -5.048536 32 1 0 1.254575 1.982441 -4.998652 33 1 0 2.472426 0.778962 -5.401759 34 1 0 4.929682 1.186193 -3.456869 35 1 0 4.389587 -0.417843 -3.022262 36 1 0 4.723701 0.781479 -1.776534 37 1 0 2.925962 3.644250 -2.392363 38 1 0 2.541089 2.774092 -0.923480 39 1 0 1.262602 3.221133 -2.043032 40 1 0 1.667563 -0.865405 3.919422 41 1 0 0.109410 -0.041193 3.903660 42 1 0 1.595915 0.907895 3.918178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366827 0.000000 3 N 2.362489 1.340058 0.000000 4 C 2.716156 2.320179 1.347899 0.000000 5 C 2.374281 2.712666 2.361277 1.360292 0.000000 6 C 1.399531 2.408982 2.791855 2.412701 1.409261 7 C 2.574644 3.822964 4.308776 3.799185 2.544210 8 Si 3.251959 4.606086 5.502899 5.361403 4.280672 9 C 3.305687 4.407827 5.440235 5.597493 4.812030 10 C 5.041624 6.389482 7.167072 6.821645 5.597623 11 C 3.732845 4.964989 6.014585 6.092624 5.169553 12 Si 4.076731 5.150878 5.349105 4.542076 3.256979 13 C 5.519270 6.734937 7.113998 6.393055 5.090846 14 C 5.147795 5.993784 5.805748 4.665780 3.470532 15 C 4.166725 4.963145 5.088304 4.443710 3.515793 16 C 3.738644 2.470724 1.495249 2.457131 3.723179 17 H 1.063964 2.087976 3.304299 3.778709 3.359763 18 H 2.129849 1.068754 2.058231 3.271414 3.780638 19 H 3.784540 3.268372 2.062332 1.069472 2.129792 20 H 3.357270 3.777525 3.309789 2.088127 1.066220 21 H 3.193514 4.321917 4.648170 3.988126 2.720445 22 H 4.368887 5.446094 6.509571 6.681470 5.871957 23 H 2.962096 3.872972 5.045773 5.458670 4.893887 24 H 3.400702 4.374727 5.226617 5.284592 4.539712 25 H 5.628785 6.947318 7.836022 7.619556 6.464270 26 H 5.304639 6.600538 7.230451 6.747520 5.497896 27 H 5.631967 6.996606 7.733048 7.311204 6.033199 28 H 4.582929 5.769023 6.905345 7.072466 6.178267 29 H 4.318674 5.536357 6.453903 6.385647 5.388997 30 H 3.215424 4.282874 5.400884 5.668892 4.946541 31 H 6.328015 7.464110 7.731942 6.932616 5.679557 32 H 5.521825 6.784051 7.340541 6.797249 5.542632 33 H 5.991550 7.247995 7.627445 6.861622 5.512123 34 H 6.136674 6.998347 6.803050 5.652586 4.502398 35 H 5.345758 6.221508 6.052729 4.911605 3.701046 36 H 5.106871 5.727545 5.312497 4.071154 3.080236 37 H 5.250258 5.997776 6.029967 5.308727 4.426126 38 H 3.873698 4.404341 4.313211 3.639325 2.948735 39 H 4.017940 4.857674 5.224244 4.846110 4.003213 40 H 4.346443 3.169454 2.110034 2.728348 4.023181 41 H 3.905410 2.539526 2.106282 3.330202 4.466579 42 H 4.327048 3.143344 2.110162 2.763674 4.045808 6 7 8 9 10 6 C 0.000000 7 C 1.519829 0.000000 8 Si 2.967390 1.932553 0.000000 9 C 3.559293 3.136341 1.895502 0.000000 10 C 4.487434 3.100387 1.882828 3.009140 0.000000 11 C 3.818952 3.143245 1.883489 3.099350 3.109353 12 Si 2.866625 1.961017 3.336134 4.956974 3.873992 13 C 4.477168 3.202448 3.652513 5.492907 3.391584 14 C 3.759802 3.150392 4.796351 6.146451 5.027762 15 C 3.291485 3.118928 4.368900 5.929231 5.324836 16 C 4.286979 5.803599 6.947453 6.724760 8.635771 17 H 2.150674 2.815292 2.795726 2.672281 4.661155 18 H 3.385638 4.700708 5.175007 4.726479 7.007238 19 H 3.394224 4.671838 6.340305 6.594843 7.701773 20 H 2.156638 2.752592 4.652848 5.381577 5.672483 21 H 2.079475 1.099214 2.423028 3.266772 3.096065 22 H 4.616463 4.024405 2.466401 1.088122 2.993725 23 H 3.638268 3.615695 2.551735 1.085707 3.966802 24 H 3.500017 3.193601 2.512288 1.088573 3.389715 25 H 5.281814 4.013133 2.457650 3.024026 1.088221 26 H 4.577546 3.185901 2.504907 3.353952 1.088699 27 H 4.976951 3.512082 2.522703 3.970092 1.082741 28 H 4.797451 4.084008 2.478321 3.292183 3.292905 29 H 4.164311 3.361256 2.501213 4.053866 3.353882 30 H 3.624442 3.397917 2.517520 3.345631 4.068137 31 H 5.246417 4.114665 4.713140 6.564388 4.439351 32 H 4.702798 3.440142 3.375135 5.259788 3.161003 33 H 4.907507 3.489126 3.771714 5.479729 3.002579 34 H 4.769430 4.056017 5.531961 7.018526 5.527197 35 H 3.958366 3.234577 4.766123 5.920801 4.776213 36 H 3.756627 3.586180 5.417975 6.620040 5.905611 37 H 4.344113 4.069456 5.260647 6.917378 5.986233 38 H 3.066148 3.381078 4.858898 6.184704 6.019036 39 H 3.458599 3.297124 4.115946 5.670426 5.220348 40 H 4.750252 6.221267 7.431166 7.083185 9.018388 41 H 4.753432 6.250624 7.136728 6.728129 8.902219 42 H 4.741077 6.241913 7.504019 7.497016 9.192082 11 12 13 14 15 11 C 0.000000 12 Si 3.965719 0.000000 13 C 4.016221 1.879135 0.000000 14 C 5.773422 1.890730 3.027164 0.000000 15 C 4.273182 1.884016 3.050759 3.102276 0.000000 16 C 7.363340 6.772037 8.561761 7.103623 6.343693 17 H 3.024572 4.423167 5.575774 5.741139 4.563155 18 H 5.323830 6.091252 7.581983 7.037104 5.807739 19 H 7.109098 5.168211 7.045096 4.947414 5.013477 20 H 5.670614 2.957267 4.783966 2.628399 3.457341 21 H 4.010470 2.424954 3.551088 2.978079 3.917351 22 H 3.467662 5.713671 5.954200 6.919770 6.765875 23 H 3.217471 5.462605 6.158872 6.735680 6.134357 24 H 4.027522 5.087109 5.801105 5.967854 6.217677 25 H 3.436058 4.937767 4.381770 6.106409 6.301644 26 H 4.047775 3.933886 3.593041 4.687012 5.617430 27 H 3.244174 3.734216 2.749617 4.948581 5.111628 28 H 1.088242 4.946447 4.736063 6.729056 5.314522 29 H 1.087432 3.600422 3.364488 5.472773 3.738413 30 H 1.088157 4.321961 4.722328 6.117389 4.255337 31 H 4.896588 2.441401 1.089163 3.200969 3.172017 32 H 3.309993 2.519605 1.085236 4.006786 3.314349 33 H 4.482852 2.507475 1.085588 3.209313 4.015296 34 H 6.365455 2.463318 3.011159 1.088404 3.462117 35 H 6.042153 2.515523 3.434876 1.088278 4.036112 36 H 6.339441 2.537937 3.969297 1.086640 3.211370 37 H 5.074453 2.474745 3.183621 3.326931 1.088071 38 H 4.864245 2.520412 4.019041 3.323068 1.086618 39 H 3.581863 2.493909 3.305458 4.050543 1.088232 40 H 8.063972 7.235726 9.056396 7.337261 7.005183 41 H 7.407393 7.375424 9.086580 7.902432 6.912308 42 H 7.774409 6.932060 8.739250 7.212673 6.249986 16 17 18 19 20 16 C 0.000000 17 H 4.558661 0.000000 18 H 2.618463 2.422470 0.000000 19 H 2.586899 4.846146 4.115728 0.000000 20 H 4.545196 4.273108 4.844711 2.431990 0.000000 21 H 6.105379 3.517394 5.231241 4.742515 2.683705 22 H 7.762306 3.650487 5.676629 7.671185 6.387025 23 H 6.211499 2.147387 3.977509 6.488077 5.637117 24 H 6.476425 3.060145 4.781501 6.203085 5.040925 25 H 9.267126 5.091547 7.444514 8.537104 6.623387 26 H 8.690784 5.094955 7.301156 7.541172 5.428789 27 H 9.220186 5.280105 7.647984 8.159831 6.011938 28 H 8.210732 3.733498 5.995880 8.107243 6.693231 29 H 7.817299 3.790436 5.985365 7.340203 5.753161 30 H 6.651191 2.442617 4.514260 6.701498 5.606376 31 H 9.128856 6.456360 8.332284 7.481582 5.262501 32 H 8.789300 5.385440 7.522822 7.551550 5.423344 33 H 9.098326 6.025457 8.108747 7.496203 5.126965 34 H 8.069651 6.679929 8.031826 5.864584 3.648391 35 H 7.359645 5.912924 7.262431 5.189990 2.840967 36 H 6.483183 5.859029 6.788213 4.164235 2.112997 37 H 7.208907 5.639779 6.834394 5.742461 4.198355 38 H 5.460041 4.470784 5.270426 4.112926 2.963539 39 H 6.466900 4.195929 5.559078 5.548052 4.188804 40 H 1.079215 5.202145 3.370854 2.586301 4.714881 41 H 1.077662 4.524679 2.226710 3.624775 5.386967 42 H 1.079282 5.172113 3.331602 2.660448 4.760942 21 22 23 24 25 21 H 0.000000 22 H 4.084157 0.000000 23 H 3.929392 1.741557 0.000000 24 H 2.990001 1.748165 1.756754 0.000000 25 H 3.999382 2.616168 3.961590 3.500470 0.000000 26 H 2.803364 3.399771 4.402108 3.385089 1.748191 27 H 3.640711 3.964065 4.843587 4.423329 1.746558 28 H 4.833939 3.325195 3.386751 4.331904 3.275864 29 H 4.278053 4.419831 4.261525 4.899743 3.833890 30 H 4.365270 3.873411 3.117216 4.249273 4.396373 31 H 4.459330 7.037609 7.194663 6.863821 5.398213 32 H 3.984450 5.621088 5.859886 5.760724 4.010515 33 H 3.531484 5.821447 6.292588 5.682998 3.964263 34 H 3.931784 7.721137 7.649049 6.899444 6.603685 35 H 2.692952 6.631751 6.616623 5.591875 5.808477 36 H 3.457535 7.490632 7.087796 6.376226 6.973153 37 H 4.770835 7.703409 7.169368 7.213165 6.978865 38 H 4.120365 7.121477 6.272591 6.368637 6.988609 39 H 4.274674 6.453440 5.764481 6.134000 6.091385 40 H 6.341738 8.104915 6.641220 6.675673 9.645370 41 H 6.622120 7.710371 6.064503 6.560829 9.435042 42 H 6.621832 8.553560 7.004728 7.315227 9.889278 26 27 28 29 30 26 H 0.000000 27 H 1.755918 0.000000 28 H 4.331094 3.423903 0.000000 29 H 4.283158 3.138226 1.750605 0.000000 30 H 4.924366 4.286431 1.750397 1.751707 0.000000 31 H 4.600203 3.704962 5.611487 4.106574 5.532504 32 H 3.677080 2.392895 3.910856 2.525347 4.092723 33 H 2.968785 2.340601 5.075972 3.985628 5.312006 34 H 5.197571 5.253258 7.281690 5.908797 6.782984 35 H 4.219515 4.829510 6.925384 5.877327 6.469483 36 H 5.577207 5.910509 7.354923 6.086766 6.517843 37 H 6.256525 5.607845 6.057330 4.372592 5.128586 38 H 6.237420 5.951435 5.939160 4.500898 4.651029 39 H 5.711957 4.993283 4.582099 2.992158 3.457358 40 H 8.953041 9.661377 8.905190 8.552319 7.431877 41 H 9.043915 9.527403 8.159808 7.950280 6.604518 42 H 9.275380 9.679057 8.672305 8.103883 7.031855 31 32 33 34 35 31 H 0.000000 32 H 1.748177 0.000000 33 H 1.749123 1.758982 0.000000 34 H 2.829990 4.064175 3.160149 0.000000 35 H 3.778630 4.415403 3.281746 1.747431 0.000000 36 H 4.071022 4.884587 4.267376 1.740617 1.761205 37 H 2.922451 3.513956 4.179957 3.345162 4.363435 38 H 4.159400 4.346131 4.903085 3.826861 4.243852 39 H 3.534982 3.204702 4.325381 4.425765 4.896843 40 H 9.637771 9.370851 9.499272 8.322268 7.469719 41 H 9.709118 9.200960 9.635732 8.883631 8.150471 42 H 9.193759 8.987827 9.361951 8.098319 7.598150 36 37 38 39 40 36 H 0.000000 37 H 3.436068 0.000000 38 H 3.076037 1.750120 0.000000 39 H 4.242892 1.751521 1.757205 0.000000 40 H 6.670542 7.858701 6.120677 7.239796 0.000000 41 H 7.364311 7.820189 6.094274 6.880100 1.762786 42 H 6.498367 7.005683 5.274249 6.402983 1.774747 41 42 41 H 0.000000 42 H 1.763711 0.000000 Interatomic angles: C1-C2-N3=121.5612 C2-N3-C4=119.3498 N3-C4-C5=121.3601 C2-C1-C6=121.1022 C1-C6-C7=123.6978 C6-C7-Si8=118.0325 C7-Si8-C9=110.0266 C7-Si8-C10=108.695 C9-Si8-C10=105.5788 C7-Si8-C11=110.9058 C9-Si8-C11=110.1998 C10-Si8-C11=111.2924 C6-C7-Si12=110.239 Si8-C7-Si12=117.9235 C7-Si12-C13=112.9936 C7-Si12-C14=109.7394 C13-Si12-C14=106.8328 C7-Si12-C15=108.4018 C13-Si12-C15=108.3272 C14-Si12-C15=110.5408 C2-N3-C16=121.1497 C4-N3-C16=119.4997 C2-C1-H17=117.8651 C6-C1-H17=121.0193 C1-C2-H18=121.4833 N3-C2-H18=116.9534 N3-C4-H19=116.6374 C5-C4-H19=122. C4-C5-H20=118.2517 C6-C7-H21=103.9602 Si8-C7-H21=102.617 Si12-C7-H21=101.0533 Si8-C9-H22=108.4604 Si8-C9-H23=115.0031 H22-C9-H23=106.4795 Si8-C9-H24=111.8167 H22-C9-H24=106.8598 H23-C9-H24=107.7961 Si8-C10-H25=108.6549 Si8-C10-H26=112.1281 H25-C10-H26=106.8461 Si8-C10-H27=113.8202 H25-C10-H27=107.1254 H26-C10-H27=107.9267 Si8-C11-H28=110.1221 Si8-C11-H29=111.8721 H28-C11-H29=107.1484 Si8-C11-H30=113.0708 H28-C11-H30=107.0782 H29-C11-H30=107.2523 Si12-C13-H31=107.6779 Si12-C13-H32=113.7021 H31-C13-H32=107.024 Si12-C13-H33=112.7504 H31-C13-H33=107.0827 H32-C13-H33=108.2472 Si12-C14-H34=108.5368 Si12-C14-H35=112.4066 H34-C14-H35=106.7959 Si12-C14-H36=114.2163 H34-C14-H36=106.3113 H35-C14-H36=108.1488 Si12-C15-H37=109.8321 Si12-C15-H38=113.341 H37-C15-H38=107.1757 Si12-C15-H39=111.2446 H37-C15-H39=107.1849 H38-C15-H39=107.7954 N3-C16-H40=109.0193 N3-C16-H41=108.8135 H40-C16-H41=109.6281 N3-C16-H42=109.0256 H40-C16-H42=110.6141 H41-C16-H42=109.7083 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.558379 -1.136635 0.338842 2 6 0 2.920138 -1.147201 0.455958 3 7 0 3.670205 -0.129215 0.012270 4 6 0 3.070780 0.928263 -0.570193 5 6 0 1.718701 0.989108 -0.706490 6 6 0 0.890067 -0.046133 -0.229356 7 6 0 -0.609158 -0.011447 -0.476343 8 14 0 -1.628290 -1.610571 -0.103609 9 6 0 -0.786657 -3.115101 -0.891626 10 6 0 -3.304696 -1.468552 -0.948911 11 6 0 -1.817894 -1.869360 1.752357 12 14 0 -1.352778 1.707650 0.104451 13 6 0 -3.208535 1.644717 0.393159 14 6 0 -1.049710 3.016618 -1.225816 15 6 0 -0.518323 2.201284 1.719854 16 6 0 5.159336 -0.150077 0.145775 17 1 0 1.020552 -1.974915 0.713073 18 1 0 3.435945 -1.972241 0.898098 19 1 0 3.711807 1.707207 -0.925300 20 1 0 1.298706 1.836493 -1.198800 21 1 0 -0.695982 0.079526 -1.568340 22 1 0 -1.539010 -3.883751 -1.056403 23 1 0 -0.006419 -3.571695 -0.290369 24 1 0 -0.360431 -2.876787 -1.864523 25 1 0 -3.736194 -2.463791 -1.035702 26 1 0 -3.222219 -1.071229 -1.959157 27 1 0 -4.016920 -0.858320 -0.407910 28 1 0 -2.414869 -2.758099 1.947379 29 1 0 -2.323551 -1.032626 2.228485 30 1 0 -0.866787 -2.004788 2.263375 31 1 0 -3.517222 2.617417 0.773740 32 1 0 -3.510896 0.905508 1.127928 33 1 0 -3.769507 1.466515 -0.519012 34 1 0 -1.751384 3.834447 -1.072742 35 1 0 -1.224922 2.635751 -2.230102 36 1 0 -0.056827 3.457383 -1.199415 37 1 0 -0.961181 3.120272 2.098321 38 1 0 0.548834 2.378118 1.616675 39 1 0 -0.656778 1.439115 2.484168 40 1 0 5.601652 -0.056064 -0.834135 41 1 0 5.455501 -1.087014 0.588256 42 1 0 5.467058 0.666044 0.781468 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5542951 0.3058884 0.2303987 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1420.1713838602 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.66330464 A.U. after 9 cycles Convg = 0.3837D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000655618 0.010596699 -0.000691479 2 6 -0.000013296 0.000001020 -0.000012110 3 7 0.000026661 -0.000009188 0.000004044 4 6 -0.000010638 -0.000000909 0.000008903 5 6 -0.000005540 0.000014728 -0.000021221 6 6 -0.001260137 -0.014005731 0.000809400 7 6 0.006936672 -0.000977392 0.000453489 8 14 0.000034629 0.000000575 -0.000010596 9 6 -0.000002844 -0.000055935 -0.000044766 10 6 -0.000022751 -0.000001995 -0.000008404 11 6 0.000025365 0.000017269 0.000012072 12 14 -0.005032957 0.004425475 -0.000530425 13 6 -0.000004311 -0.000005241 0.000001851 14 6 0.000029015 0.000007732 -0.000004271 15 6 0.000006665 -0.000021122 0.000005139 16 6 -0.000007545 0.000003813 -0.000000858 17 1 -0.000010792 -0.000007024 0.000004522 18 1 0.000000385 0.000000853 0.000002710 19 1 -0.000000404 -0.000002099 -0.000000949 20 1 -0.000009456 -0.000025137 0.000007641 21 1 0.000012441 -0.000002631 -0.000011552 22 1 -0.000005054 -0.000015390 0.000002159 23 1 0.000011804 0.000037853 0.000024476 24 1 -0.000008785 0.000007719 0.000001836 25 1 -0.000008120 -0.000004576 0.000000640 26 1 -0.000003911 0.000005658 0.000005187 27 1 -0.000000530 -0.000008908 -0.000000104 28 1 -0.000000128 -0.000001362 0.000000189 29 1 0.000000838 0.000009392 0.000002360 30 1 -0.000000829 -0.000001285 0.000007069 31 1 0.000002331 0.000002497 0.000005467 32 1 0.000012144 -0.000002328 0.000002991 33 1 0.000003119 0.000006948 -0.000004876 34 1 0.000003368 -0.000013070 -0.000003484 35 1 -0.000003015 -0.000006210 -0.000004925 36 1 -0.000004874 0.000032294 -0.000008910 37 1 -0.000003515 0.000003628 -0.000004021 38 1 -0.000005573 -0.000006477 0.000008933 39 1 -0.000024293 -0.000000612 -0.000008524 40 1 0.000003159 0.000002874 -0.000000310 41 1 -0.000001811 -0.000002174 0.000000901 42 1 -0.000001867 -0.000000229 -0.000000195 ------------------------------------------------------------------- Cartesian Forces: Max 0.014005731 RMS 0.001795266 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000011( 1) 3 N 2 -0.000007( 2) 1 -0.000054( 42) 4 C 3 -0.000020( 3) 2 -0.000081( 43) 1 -0.000097( 82) 0 5 C 4 0.000013( 4) 3 -0.000034( 44) 2 -0.000021( 83) 0 6 C 1 0.000038( 5) 2 -0.000025( 45) 3 -0.000093( 84) 0 7 C 6 -0.000011( 6) 1 -0.000038( 46) 2 -0.000035( 85) 0 8 Si 7 -0.000011( 7) 6 -0.000118( 47) 1 0.000112( 86) 0 9 C 8 0.000015( 8) 7 -0.000002( 48) 6 -0.000002( 87) 0 10 C 8 -0.000003( 9) 7 0.000127( 49) 6 0.000049( 88) 0 11 C 8 0.000005( 10) 7 -0.000143( 50) 6 -0.000021( 89) 0 12 Si 7 0.000005( 11) 6 0.000029( 51) 1 -0.023550( 90) 0 13 C 12 -0.000007( 12) 7 0.000064( 52) 6 -0.000010( 91) 0 14 C 12 0.000014( 13) 7 0.000121( 53) 6 -0.000018( 92) 0 15 C 12 -0.000017( 14) 7 -0.000132( 54) 6 -0.000055( 93) 0 16 C 3 0.000000( 15) 2 -0.000021( 55) 1 -0.000003( 94) 0 17 H 1 0.000007( 16) 2 -0.000018( 56) 3 -0.000013( 95) 0 18 H 2 0.000001( 17) 1 0.000005( 57) 6 -0.000001( 96) 0 19 H 4 -0.000001( 18) 3 0.000001( 58) 2 0.000004( 97) 0 20 H 5 -0.000011( 19) 4 -0.000007( 59) 3 0.000045( 98) 0 21 H 7 0.000010( 20) 6 0.000021( 60) 1 -0.000019( 99) 0 22 H 9 0.000008( 21) 8 0.000027( 61) 7 0.000011( 100) 0 23 H 9 0.000021( 22) 8 -0.000076( 62) 7 -0.000034( 101) 0 24 H 9 -0.000010( 23) 8 0.000007( 63) 7 0.000008( 102) 0 25 H 10 0.000008( 24) 8 -0.000008( 64) 7 -0.000003( 103) 0 26 H 10 -0.000007( 25) 8 -0.000011( 65) 7 -0.000002( 104) 0 27 H 10 -0.000007( 26) 8 0.000012( 66) 7 0.000001( 105) 0 28 H 11 0.000000( 27) 8 -0.000002( 67) 7 0.000001( 106) 0 29 H 11 0.000007( 28) 8 0.000011( 68) 7 -0.000009( 107) 0 30 H 11 0.000006( 29) 8 -0.000007( 69) 7 -0.000002( 108) 0 31 H 13 0.000002( 30) 12 -0.000012( 70) 7 -0.000003( 109) 0 32 H 13 -0.000013( 31) 12 0.000000( 71) 7 0.000003( 110) 0 33 H 13 -0.000002( 32) 12 0.000014( 72) 7 -0.000010( 111) 0 34 H 14 -0.000002( 33) 12 0.000017( 73) 7 -0.000021( 112) 0 35 H 14 0.000007( 34) 12 -0.000009( 74) 7 0.000005( 113) 0 36 H 14 -0.000006( 35) 12 -0.000031( 75) 7 -0.000056( 114) 0 37 H 15 0.000002( 36) 12 0.000002( 76) 7 0.000012( 115) 0 38 H 15 0.000008( 37) 12 -0.000008( 77) 7 -0.000017( 116) 0 39 H 15 0.000023( 38) 12 -0.000023( 78) 7 -0.000002( 117) 0 40 H 16 -0.000001( 39) 3 0.000000( 79) 2 0.000008( 118) 0 41 H 16 0.000002( 40) 3 0.000001( 80) 2 0.000004( 119) 0 42 H 16 -0.000001( 41) 3 0.000000( 81) 2 0.000003( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.023549511 RMS 0.002150082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 26 out of a maximum of 130 on scan point 5 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 2 3 4 6 5 7 8 10 9 11 13 12 15 17 16 14 18 20 19 22 21 23 24 25 26 Trust test= 7.85D-01 RLast= 4.52D-02 DXMaxT set to 5.00D-02 Maximum step size ( 0.050) exceeded in linear search. -- Step size scaled by 0.786 Quartic linear search produced a step of 1.10997. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.58293 -0.00001 -0.00001 0.00000 -0.00001 2.58292 r2 2.53234 -0.00001 0.00004 0.00000 0.00004 2.53238 r3 2.54716 -0.00002 -0.00003 0.00000 -0.00003 2.54713 r4 2.57058 0.00001 0.00004 0.00000 0.00004 2.57062 r5 2.64473 0.00004 0.00002 0.00000 0.00002 2.64475 r6 2.87206 -0.00001 0.00008 0.00000 0.00008 2.87214 r7 3.65200 -0.00001 0.00011 0.00000 0.00011 3.65211 r8 3.58198 0.00002 0.00057 0.00000 0.00057 3.58255 r9 3.55803 0.00000 -0.00025 0.00000 -0.00025 3.55778 r10 3.55928 0.00001 -0.00007 0.00000 -0.00007 3.55921 r11 3.70579 0.00000 -0.00009 0.00000 -0.00009 3.70569 r12 3.55105 -0.00001 0.00002 0.00000 0.00002 3.55107 r13 3.57296 0.00001 0.00010 0.00000 0.00010 3.57306 r14 3.56027 -0.00002 -0.00005 0.00000 -0.00005 3.56023 r15 2.82561 0.00000 0.00000 0.00000 0.00000 2.82561 r16 2.01060 0.00001 0.00001 0.00000 0.00001 2.01061 r17 2.01965 0.00000 0.00000 0.00000 0.00000 2.01966 r18 2.02101 0.00000 0.00000 0.00000 0.00000 2.02100 r19 2.01486 -0.00001 -0.00002 0.00000 -0.00002 2.01485 r20 2.07721 0.00001 0.00000 0.00000 0.00000 2.07721 r21 2.05625 0.00001 -0.00012 0.00000 -0.00012 2.05613 r22 2.05169 0.00002 0.00027 0.00000 0.00027 2.05195 r23 2.05710 -0.00001 -0.00007 0.00000 -0.00007 2.05703 r24 2.05644 0.00001 0.00005 0.00000 0.00005 2.05649 r25 2.05734 -0.00001 0.00005 0.00000 0.00005 2.05739 r26 2.04608 -0.00001 -0.00013 0.00000 -0.00013 2.04595 r27 2.05648 0.00000 0.00000 0.00000 0.00000 2.05648 r28 2.05495 0.00001 -0.00006 0.00000 -0.00006 2.05489 r29 2.05632 0.00001 0.00006 0.00000 0.00006 2.05638 r30 2.05822 0.00000 0.00000 0.00000 0.00000 2.05822 r31 2.05080 -0.00001 -0.00003 0.00000 -0.00003 2.05077 r32 2.05146 0.00000 0.00004 0.00000 0.00004 2.05150 r33 2.05678 0.00000 -0.00001 0.00000 -0.00001 2.05678 r34 2.05655 0.00001 0.00001 0.00000 0.00001 2.05656 r35 2.05345 -0.00001 -0.00001 0.00000 -0.00001 2.05344 r36 2.05616 0.00000 0.00000 0.00000 0.00000 2.05616 r37 2.05341 0.00001 0.00003 0.00000 0.00003 2.05345 r38 2.05646 0.00002 -0.00003 0.00000 -0.00003 2.05643 r39 2.03942 0.00000 -0.00002 0.00000 -0.00002 2.03940 r40 2.03649 0.00000 0.00001 0.00000 0.00001 2.03649 r41 2.03955 0.00000 0.00001 0.00000 0.00001 2.03956 a1 2.12164 -0.00005 0.00000 0.00000 0.00000 2.12164 a2 2.08305 -0.00008 0.00001 0.00000 0.00001 2.08305 a3 2.11813 -0.00003 0.00001 0.00000 0.00001 2.11814 a4 2.11363 -0.00003 -0.00003 0.00000 -0.00003 2.11360 a5 2.15893 -0.00004 -0.00013 0.00000 -0.00013 2.15880 a6 2.06006 -0.00012 -0.00053 0.00000 -0.00053 2.05953 a7 1.92033 0.00000 -0.00021 0.00000 -0.00021 1.92012 a8 1.89708 0.00013 0.00001 0.00000 0.00001 1.89709 a9 1.93567 -0.00014 -0.00009 0.00000 -0.00009 1.93558 a10 1.92403 0.00003 -0.00020 0.00000 -0.00020 1.92383 a11 1.97211 0.00006 0.00003 0.00000 0.00003 1.97214 a12 1.91531 0.00012 0.00034 0.00000 0.00034 1.91565 a13 1.89197 -0.00013 -0.00011 0.00000 -0.00011 1.89186 a14 2.11446 -0.00002 -0.00009 0.00000 -0.00009 2.11437 a15 2.05713 -0.00002 0.00000 0.00000 0.00000 2.05713 a16 2.12028 0.00001 0.00001 0.00000 0.00001 2.12029 a17 2.03571 0.00000 0.00001 0.00000 0.00001 2.03572 a18 2.06388 -0.00001 -0.00001 0.00000 -0.00001 2.06387 a19 1.81445 0.00002 0.00012 0.00000 0.00012 1.81456 a20 1.89299 0.00003 0.00040 0.00000 0.00040 1.89339 a21 2.00718 -0.00008 -0.00233 0.00000 -0.00233 2.00486 a22 1.95157 0.00001 0.00179 0.00000 0.00179 1.95336 a23 1.89639 -0.00001 -0.00034 0.00000 -0.00034 1.89605 a24 1.95700 -0.00001 -0.00064 0.00000 -0.00064 1.95637 a25 1.98654 0.00001 0.00091 0.00000 0.00091 1.98744 a26 1.92199 0.00000 0.00011 0.00000 0.00011 1.92210 a27 1.95254 0.00001 0.00037 0.00000 0.00037 1.95290 a28 1.97346 -0.00001 -0.00062 0.00000 -0.00062 1.97284 a29 1.87933 -0.00001 -0.00007 0.00000 -0.00007 1.87927 a30 1.98448 0.00000 0.00027 0.00000 0.00027 1.98474 a31 1.96787 0.00001 -0.00024 0.00000 -0.00024 1.96763 a32 1.89432 0.00002 -0.00011 0.00000 -0.00011 1.89422 a33 1.96187 -0.00001 0.00013 0.00000 0.00013 1.96200 a34 1.99345 -0.00003 -0.00009 0.00000 -0.00009 1.99336 a35 1.91693 0.00000 0.00006 0.00000 0.00006 1.91699 a36 1.97817 -0.00001 -0.00018 0.00000 -0.00018 1.97799 a37 1.94159 -0.00002 0.00012 0.00000 0.00012 1.94170 a38 1.90275 0.00000 -0.00003 0.00000 -0.00003 1.90271 a39 1.89915 0.00000 0.00001 0.00000 0.00001 1.89916 a40 1.90285 0.00000 0.00002 0.00000 0.00002 1.90288 d1 -0.00632 -0.00010 -0.00003 0.00000 -0.00003 -0.00635 d2 0.01028 -0.00002 0.00003 0.00000 0.00003 0.01032 d3 -0.02088 -0.00009 0.00000 0.00000 0.00000 -0.02088 d4 3.06502 -0.00003 0.00035 0.00000 0.00035 3.06537 d6 5.43667 0.00000 0.00459 0.00000 0.00459 5.44126 d7 3.42679 0.00005 0.00375 0.00000 0.00375 3.43054 d8 1.28600 -0.00002 0.00337 0.00000 0.00337 1.28937 d10 3.48492 -0.00001 -0.00326 0.00000 -0.00326 3.48166 d11 1.40607 -0.00002 -0.00311 0.00000 -0.00311 1.40296 d12 5.58066 -0.00006 -0.00293 0.00000 -0.00293 5.57772 d13 3.14102 0.00000 -0.00056 0.00000 -0.00056 3.14046 d14 3.14379 -0.00001 -0.00026 0.00000 -0.00026 3.14353 d15 3.13029 0.00000 0.00001 0.00000 0.00001 3.13030 d16 3.16166 0.00000 0.00001 0.00000 0.00001 3.16168 d17 3.17028 0.00005 0.00011 0.00000 0.00011 3.17040 d18 4.23400 -0.00002 0.00042 0.00000 0.00042 4.23443 d19 3.56770 0.00001 0.02392 0.00000 0.02392 3.59161 d20 1.48977 -0.00003 0.02550 0.00000 0.02550 1.51526 d21 5.61986 0.00001 0.02533 0.00000 0.02533 5.64518 d22 2.80787 0.00000 0.01126 0.00000 0.01126 2.81913 d23 0.75065 0.00000 0.01189 0.00000 0.01189 0.76254 d24 4.88936 0.00000 0.01149 0.00000 0.01149 4.90085 d25 3.11618 0.00000 0.00347 0.00000 0.00347 3.11966 d26 1.03851 -0.00001 0.00312 0.00000 0.00312 1.04164 d27 5.20598 0.00000 0.00323 0.00000 0.00323 5.20921 d28 3.07681 0.00000 -0.00032 0.00000 -0.00032 3.07649 d29 1.01047 0.00000 -0.00047 0.00000 -0.00047 1.01000 d30 5.13460 -0.00001 -0.00059 0.00000 -0.00059 5.13401 d31 2.78882 -0.00002 -0.00236 0.00000 -0.00236 2.78646 d32 0.73109 0.00000 -0.00230 0.00000 -0.00230 0.72879 d33 4.85528 -0.00006 -0.00251 0.00000 -0.00251 4.85277 d34 3.20724 0.00001 -0.00120 0.00000 -0.00120 3.20604 d35 1.11570 -0.00002 -0.00108 0.00000 -0.00108 1.11461 d36 5.27550 0.00000 -0.00105 0.00000 -0.00105 5.27445 d37 2.12767 0.00001 0.00616 0.00000 0.00616 2.13382 d38 6.32475 0.00000 0.00629 0.00000 0.00629 6.33104 d39 4.23689 0.00000 0.00611 0.00000 0.00611 4.24300 d5 6.20256 0.00011 0.00055 0.00000 0.00055 6.20312 d9 2.35619 -0.02355 0.00000 0.00000 0.00000 2.35619 Item Value Threshold Converged? Maximum Force 0.000143 0.002500 YES RMS Force 0.000037 0.001667 YES Maximum Displacement 0.025497 0.010000 NO RMS Displacement 0.004583 0.006667 YES Predicted change in Energy=-4.347243D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.366823( 1) 3 3 N 2 1.340077( 2) 1 121.561( 42) 4 4 C 3 1.347883( 3) 2 119.350( 43) 1 -0.364( 82) 0 5 5 C 4 1.360315( 4) 3 121.360( 44) 2 0.591( 83) 0 6 6 C 1 1.399542( 5) 2 121.100( 45) 3 -1.196( 84) 0 7 7 C 6 1.519871( 6) 1 123.690( 46) 2 175.633( 85) 0 8 8 Si 7 1.932611( 7) 6 118.002( 47) 1 355.412( 86) 0 9 9 C 8 1.895802( 8) 7 110.015( 48) 6 311.761( 87) 0 10 10 C 8 1.882695( 9) 7 108.695( 49) 6 196.556( 88) 0 11 11 C 8 1.883452( 10) 7 110.901( 50) 6 73.876( 89) 0 12 12 Si 7 1.960968( 11) 6 110.228( 51) 1 135.000( 90) 0 13 13 C 12 1.879144( 12) 7 112.995( 52) 6 199.484( 91) 0 14 14 C 12 1.890783( 13) 7 109.759( 53) 6 80.384( 92) 0 15 15 C 12 1.883990( 14) 7 108.395( 54) 6 319.580( 93) 0 16 16 C 3 1.495250( 15) 2 121.144( 55) 1 179.935( 94) 0 17 17 H 1 1.063970( 16) 2 117.865( 56) 3 180.111( 95) 0 18 18 H 2 1.068756( 17) 1 121.484( 57) 6 179.353( 96) 0 19 19 H 4 1.069469( 18) 3 116.638( 58) 2 181.151( 97) 0 20 20 H 5 1.066210( 19) 4 118.251( 59) 3 181.650( 98) 0 21 21 H 7 1.099214( 20) 6 103.967( 60) 1 242.615( 99) 0 22 22 H 9 1.088059( 21) 8 108.483( 61) 7 205.784(100) 0 23 23 H 9 1.085848( 22) 8 114.870( 62) 7 86.818(101) 0 24 24 H 9 1.088534( 23) 8 111.920( 63) 7 323.445(102) 0 25 25 H 10 1.088250( 24) 8 108.636( 64) 7 161.525(103) 0 26 26 H 10 1.088723( 25) 8 112.091( 65) 7 43.690(104) 0 27 27 H 10 1.082672( 26) 8 113.872( 66) 7 280.798(105) 0 28 28 H 11 1.088243( 27) 8 110.128( 67) 7 178.743(106) 0 29 29 H 11 1.087402( 28) 8 111.893( 68) 7 59.681(107) 0 30 30 H 11 1.088191( 29) 8 113.036( 69) 7 298.466(108) 0 31 31 H 13 1.089163( 30) 12 107.674( 70) 7 176.270(109) 0 32 32 H 13 1.085219( 31) 12 113.717( 71) 7 57.869(110) 0 33 33 H 13 1.085609( 32) 12 112.737( 72) 7 294.157(111) 0 34 34 H 14 1.088401( 33) 12 108.531( 73) 7 159.653(112) 0 35 35 H 14 1.088283( 34) 12 112.414( 74) 7 41.757(113) 0 36 36 H 14 1.086635( 35) 12 114.211( 75) 7 278.043(114) 0 37 37 H 15 1.088072( 36) 12 109.835( 76) 7 183.693(115) 0 38 38 H 15 1.086637( 37) 12 113.330( 77) 7 63.863(116) 0 39 39 H 15 1.088216( 38) 12 111.251( 78) 7 302.204(117) 0 40 40 H 16 1.079204( 39) 3 109.018( 79) 2 122.259(118) 0 41 41 H 16 1.077666( 40) 3 108.814( 80) 2 362.742(119) 0 42 42 H 16 1.079289( 41) 3 109.027( 81) 2 243.106(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.366823 3 7 0 1.141853 0.000000 2.068233 4 6 0 2.319714 -0.007461 1.412964 5 6 0 2.373694 -0.003011 0.053728 6 6 0 1.198115 0.025023 -0.722920 7 6 0 1.270685 -0.069783 -2.238094 8 14 0 -0.373651 -0.369610 -3.208272 9 6 0 -1.341034 -1.796869 -2.420130 10 6 0 0.049734 -0.944954 -4.950186 11 6 0 -1.429000 1.190076 -3.240070 12 14 0 2.522056 1.265958 -2.941842 13 6 0 2.258722 1.628932 -4.766695 14 6 0 4.296267 0.638280 -2.759482 15 6 0 2.285713 2.867714 -1.978547 16 6 0 1.130972 0.001446 3.563443 17 1 0 -0.940603 0.001823 -0.497287 18 1 0 -0.911381 -0.008738 1.924989 19 1 0 3.203326 -0.026336 2.015158 20 1 0 3.331538 -0.036364 -0.413420 21 1 0 1.829532 -0.998824 -2.419327 22 1 0 -1.974386 -2.246524 -3.182067 23 1 0 -1.997870 -1.508175 -1.605092 24 1 0 -0.681403 -2.581705 -2.054311 25 1 0 -0.828408 -1.420795 -5.382310 26 1 0 0.845267 -1.688210 -4.953879 27 1 0 0.339123 -0.143522 -5.618123 28 1 0 -2.340593 1.013906 -3.807729 29 1 0 -0.911270 2.020359 -3.714444 30 1 0 -1.729226 1.521359 -2.247964 31 1 0 2.948412 2.423329 -5.048719 32 1 0 1.258558 1.977923 -5.002441 33 1 0 2.479183 0.775449 -5.400343 34 1 0 4.930414 1.187278 -3.453078 35 1 0 4.391677 -0.415723 -3.013123 36 1 0 4.722862 0.788749 -1.771478 37 1 0 2.923510 3.645556 -2.393371 38 1 0 2.534595 2.776831 -0.924707 39 1 0 1.259254 3.222259 -2.048497 40 1 0 1.672473 -0.861341 3.919894 41 1 0 0.109522 -0.046424 3.903607 42 1 0 1.590471 0.911486 3.917778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366823 0.000000 3 N 2.362502 1.340077 0.000000 4 C 2.716173 2.320185 1.347883 0.000000 5 C 2.374304 2.712683 2.361286 1.360315 0.000000 6 C 1.399542 2.408968 2.791832 2.412683 1.409239 7 C 2.574602 3.822949 4.308819 3.799285 2.544314 8 Si 3.251036 4.605184 5.502261 5.361081 4.280531 9 C 3.299112 4.400923 5.434968 5.594253 4.810105 10 C 5.039817 6.387489 7.165464 6.820658 5.597071 11 C 3.735824 4.968077 6.016947 6.094069 5.170401 12 Si 4.076500 5.150535 5.348688 4.541682 3.256644 13 C 5.520564 6.736118 7.114566 6.392940 5.090475 14 C 5.145877 5.990969 5.802117 4.661872 3.467231 15 C 4.166884 4.963846 5.090052 4.446362 3.518373 16 C 3.738613 2.470676 1.495250 2.457182 3.723235 17 H 1.063970 2.087976 3.304318 3.778731 3.359793 18 H 2.129853 1.068756 2.058243 3.271413 3.780657 19 H 3.784555 3.268383 2.062324 1.069469 2.129798 20 H 3.357288 3.777530 3.309780 2.088133 1.066210 21 H 3.193427 4.322009 4.648520 3.988675 2.720984 22 H 4.366993 5.444031 6.505650 6.675853 5.865963 23 H 2.973617 3.885660 5.062190 5.477439 4.912003 24 H 3.368932 4.339777 5.194693 5.258843 4.519636 25 H 5.627982 6.946633 7.836528 7.621282 6.466380 26 H 5.301457 6.596651 7.228283 6.748007 5.500192 27 H 5.630178 6.994646 7.729492 7.305986 6.027364 28 H 4.583141 5.769087 6.905242 7.072290 6.178145 29 H 4.325431 5.543603 6.460381 6.390745 5.392971 30 H 3.218400 4.286192 5.402517 5.668651 4.945245 31 H 6.328919 7.464907 7.732217 6.932340 5.679119 32 H 5.524542 6.787022 7.343040 6.798913 5.543688 33 H 5.992610 7.248600 7.626887 6.859995 5.510356 34 H 6.135337 6.996432 6.800566 5.649913 4.500144 35 H 5.342150 6.216396 6.046020 4.904075 3.694342 36 H 5.105456 5.725075 5.309343 4.068137 3.078449 37 H 5.250258 5.998004 6.030778 5.310112 4.427486 38 H 3.871698 4.402962 4.313724 3.641862 2.951397 39 H 4.020574 4.861387 5.229168 4.851533 4.007954 40 H 4.347947 3.171316 2.110003 2.726303 4.021900 41 H 3.905419 2.539571 2.106291 3.330131 4.466534 42 H 4.325435 3.141302 2.110185 2.765927 4.047299 6 7 8 9 10 6 C 0.000000 7 C 1.519871 0.000000 8 Si 2.967012 1.932611 0.000000 9 C 3.556275 3.136406 1.895802 0.000000 10 C 4.486582 3.100337 1.882695 3.010179 0.000000 11 C 3.820357 3.143168 1.883452 3.098690 3.109582 12 Si 2.866419 1.960968 3.336343 4.957475 3.877364 13 C 4.477670 3.202448 3.654072 5.495518 3.396791 14 C 3.757954 3.150769 4.798478 6.150145 5.033772 15 C 3.292471 3.118740 4.366316 5.925085 5.326038 16 C 4.286953 5.803656 6.946776 6.719219 8.634039 17 H 2.150712 2.815197 2.794430 2.663262 4.658913 18 H 3.385636 4.700681 5.173949 4.718270 7.004875 19 H 3.394198 4.671952 6.340097 6.592251 7.700975 20 H 2.156630 2.752756 4.653029 5.381375 5.672568 21 H 2.079603 1.099214 2.423296 3.269460 3.094485 22 H 4.612169 4.019923 2.466951 1.088059 2.986200 23 H 3.652841 3.626723 2.550413 1.085848 3.962267 24 H 3.478538 3.186562 2.513902 1.088534 3.405820 25 H 5.282717 4.014663 2.457282 3.029641 1.088250 26 H 4.578284 3.189949 2.504319 3.348373 1.088723 27 H 4.972855 3.506828 2.523201 3.972863 1.082672 28 H 4.797540 4.084050 2.478371 3.290137 3.294844 29 H 4.168943 3.362920 2.501438 4.053538 3.353157 30 H 3.624101 3.395777 2.517050 3.345291 4.068096 31 H 5.246708 4.114607 4.714218 6.566498 4.444927 32 H 4.704442 3.440183 3.375508 5.260728 3.163415 33 H 4.907399 3.489227 3.775579 5.485667 3.010756 34 H 4.768088 4.055861 5.533258 7.021622 5.532521 35 H 3.954507 3.234337 4.769546 5.926482 4.783803 36 H 3.755874 3.587803 5.420389 6.623972 5.911686 37 H 4.344612 4.069360 5.258982 6.914264 5.989047 38 H 3.065835 3.380187 4.855168 6.178634 6.019194 39 H 3.461677 3.297517 4.112539 5.664914 5.220000 40 H 4.750408 6.221640 7.432306 7.081832 9.017682 41 H 4.753408 6.250547 7.135596 6.719957 8.899471 42 H 4.740869 6.241788 7.501972 7.489859 9.190268 11 12 13 14 15 11 C 0.000000 12 Si 3.963022 0.000000 13 C 4.015280 1.879144 0.000000 14 C 5.771840 1.890783 3.026861 0.000000 15 C 4.266733 1.883990 3.051078 3.102026 0.000000 16 C 7.365737 6.771472 8.562227 7.099579 6.345279 17 H 3.028752 4.423109 5.577725 5.739984 4.562519 18 H 5.327562 6.090926 7.583544 7.034380 5.808010 19 H 7.110241 5.167785 7.044552 4.943017 5.016694 20 H 5.670699 2.957063 4.782797 2.624853 3.460787 21 H 4.010354 2.425252 3.549570 2.980033 3.918228 22 H 3.480091 5.710800 5.953941 6.915329 6.764048 23 H 3.205827 5.469227 6.160824 6.749522 6.134897 24 H 4.023836 5.084719 5.807825 5.970157 6.205296 25 H 3.430240 4.939649 4.382943 6.114026 6.298783 26 H 4.048946 3.948040 3.610585 4.705033 5.628848 27 H 3.249597 3.730189 2.747978 4.943888 5.109136 28 H 1.088243 4.945568 4.738308 6.729623 5.308975 29 H 1.087402 3.599134 3.362930 5.471795 3.735245 30 H 1.088191 4.315101 4.717977 6.111305 4.243230 31 H 4.894268 2.441355 1.089163 3.200581 3.172160 32 H 3.309021 2.519800 1.085219 4.006643 3.315224 33 H 4.484706 2.507322 1.085609 3.208545 4.015432 34 H 6.362981 2.463279 3.009749 1.088401 3.463026 35 H 6.042382 2.515674 3.435859 1.088283 4.035640 36 H 6.337447 2.537918 3.968528 1.086635 3.210088 37 H 5.068592 2.474768 3.184554 3.325990 1.088072 38 H 4.856828 2.520264 4.019284 3.323144 1.086637 39 H 3.574399 2.493963 3.305485 4.050419 1.088216 40 H 8.067994 7.233990 9.055494 7.331249 7.005249 41 H 7.411350 7.375828 9.088455 7.899013 6.915761 42 H 7.773649 6.931659 8.739643 7.209839 6.251147 16 17 18 19 20 16 C 0.000000 17 H 4.558612 0.000000 18 H 2.618366 2.422475 0.000000 19 H 2.587008 4.846166 4.115732 0.000000 20 H 4.545256 4.273135 4.844717 2.431980 0.000000 21 H 6.105903 3.516985 5.231248 4.743173 2.684402 22 H 7.758771 3.651277 5.676239 7.664796 6.379894 23 H 6.227548 2.150614 3.986256 6.508033 5.655873 24 H 6.443332 3.027561 4.744247 6.179127 5.027423 25 H 9.267601 5.089193 7.442943 8.539434 6.626588 26 H 8.687999 5.089868 7.295564 7.542528 5.433774 27 H 9.216788 5.280321 7.647252 8.153794 6.004579 28 H 8.210421 3.734075 5.996041 8.106982 6.693091 29 H 7.823963 3.798085 5.993366 7.344876 5.755718 30 H 6.653068 2.448630 4.519248 6.700720 5.603873 31 H 9.128961 6.457837 8.333399 7.480922 5.261451 32 H 8.791877 5.388664 7.526270 7.552872 5.423441 33 H 9.097594 6.027719 8.109954 7.493791 5.123959 34 H 8.066816 6.679136 8.029983 5.861510 3.645988 35 H 7.352377 5.910752 7.257617 5.181448 2.833066 36 H 6.479421 5.858127 6.785613 4.160765 2.112088 37 H 7.209463 5.639441 6.834360 5.744233 4.200384 38 H 5.460440 4.467702 5.268293 4.116765 2.968265 39 H 6.471782 4.197241 5.562336 5.553924 4.193622 40 H 1.079204 5.204296 3.373852 2.582395 4.712822 41 H 1.077666 4.524705 2.226789 3.624675 5.386855 42 H 1.079289 5.169779 3.328255 2.664729 4.763298 21 22 23 24 25 21 H 0.000000 22 H 4.075331 0.000000 23 H 3.946064 1.741426 0.000000 24 H 2.990576 1.748138 1.757085 0.000000 25 H 4.002746 2.614606 3.955080 3.527733 0.000000 26 H 2.804993 3.376608 4.396614 3.396550 1.748215 27 H 3.631137 3.963498 4.840272 4.437000 1.746472 28 H 4.834117 3.340055 3.366002 4.330797 3.270134 29 H 4.278410 4.429439 4.252131 4.897741 3.824942 30 H 4.364109 3.889679 3.108623 4.239171 4.392251 31 H 4.458332 7.037462 7.195902 6.869673 5.399347 32 H 3.982401 5.622423 5.856551 5.765859 4.006371 33 H 3.529384 5.821284 6.297847 5.696992 3.970387 34 H 3.932322 7.716263 7.660395 6.903208 6.609691 35 H 2.693917 6.626246 6.633424 5.598834 5.820009 36 H 3.462150 7.487041 7.104349 6.375424 6.981174 37 H 4.771554 7.702470 7.169541 7.203412 6.977002 38 H 4.121477 7.117632 6.274348 6.350792 6.985705 39 H 4.275544 6.453604 5.760423 6.119819 6.085277 40 H 6.342656 8.102849 6.664478 6.647669 9.648750 41 H 6.621555 7.706484 6.076477 6.523036 9.433815 42 H 6.623091 8.549213 7.016626 7.282146 9.888486 26 27 28 29 30 26 H 0.000000 27 H 1.755979 0.000000 28 H 4.331835 3.434828 0.000000 29 H 4.286619 3.141633 1.750603 0.000000 30 H 4.924564 4.290440 1.750470 1.751746 0.000000 31 H 4.619195 3.704232 5.612495 4.103635 5.526127 32 H 3.689674 2.392687 3.912869 2.523666 4.089309 33 H 2.989754 2.339186 5.081684 3.985878 5.310799 34 H 5.216249 5.247704 7.281715 5.906574 6.776040 35 H 4.238252 4.825278 6.928109 5.877720 6.465541 36 H 5.594527 5.906180 7.354550 6.085673 6.511006 37 H 6.270914 5.606710 6.052832 4.369444 5.116768 38 H 6.246971 5.947832 5.931878 4.497651 4.637606 39 H 5.720606 4.991729 4.574999 2.988498 3.444396 40 H 8.950521 9.657476 8.907154 8.559383 7.435811 41 H 9.038353 9.524992 8.160396 7.959165 6.609142 42 H 9.274699 9.675346 8.668749 8.107967 7.029133 31 32 33 34 35 31 H 0.000000 32 H 1.748181 0.000000 33 H 1.749092 1.759032 0.000000 34 H 2.828820 4.063025 3.157528 0.000000 35 H 3.779799 4.416261 3.282582 1.747401 0.000000 36 H 4.069500 4.884123 4.266490 1.740598 1.761283 37 H 2.923240 3.515724 4.180529 3.345710 4.362751 38 H 4.159769 4.346773 4.903052 3.828745 4.242951 39 H 3.534526 3.205333 4.325504 4.426219 4.896682 40 H 9.636030 9.372342 9.497193 8.316955 7.460521 41 H 9.710979 9.205213 9.636091 8.881657 8.143365 42 H 9.193897 8.989870 9.361394 8.096963 7.592472 36 37 38 39 40 36 H 0.000000 37 H 3.433040 0.000000 38 H 3.075387 1.750117 0.000000 39 H 4.242086 1.751533 1.757215 0.000000 40 H 6.664787 7.857132 6.119617 7.243495 0.000000 41 H 7.361183 7.823118 6.096259 6.887214 1.762717 42 H 6.495735 7.005907 5.274519 6.406701 1.774724 41 42 41 H 0.000000 42 H 1.763804 0.000000 Interatomic angles: C1-C2-N3=121.5613 C2-N3-C4=119.3501 N3-C4-C5=121.3604 C2-C1-C6=121.1005 C1-C6-C7=123.6904 C6-C7-Si8=118.0021 C7-Si8-C9=110.0147 C7-Si8-C10=108.6955 C9-Si8-C10=105.6242 C7-Si8-C11=110.9007 C9-Si8-C11=110.1533 C10-Si8-C11=111.3123 C6-C7-Si12=110.2275 Si8-C7-Si12=117.9351 C7-Si12-C13=112.9954 C7-Si12-C14=109.7587 C13-Si12-C14=106.8148 C7-Si12-C15=108.3953 C13-Si12-C15=108.3446 C14-Si12-C15=110.5262 C2-N3-C16=121.1443 C4-N3-C16=119.5049 C2-C1-H17=117.8649 C6-C1-H17=121.0215 C1-C2-H18=121.4838 N3-C2-H18=116.9528 N3-C4-H19=116.6383 C5-C4-H19=121.9989 C4-C5-H20=118.2512 C6-C7-H21=103.9669 Si8-C7-H21=102.6315 Si12-C7-H21=101.0758 Si8-C9-H22=108.4835 Si8-C9-H23=114.8697 H22-C9-H23=106.4625 Si8-C9-H24=111.9195 H22-C9-H24=106.8646 H23-C9-H24=107.8185 Si8-C10-H25=108.6356 Si8-C10-H26=112.0915 H25-C10-H26=106.8444 Si8-C10-H27=113.8722 H25-C10-H27=107.1206 H26-C10-H27=107.9354 Si8-C11-H28=110.1281 Si8-C11-H29=111.8932 H28-C11-H29=107.1503 Si8-C11-H30=113.0355 H28-C11-H30=107.0822 H29-C11-H30=107.2555 Si12-C13-H31=107.674 Si12-C13-H32=113.7175 H31-C13-H32=107.0255 Si12-C13-H33=112.7369 H31-C13-H33=107.0785 H32-C13-H33=108.2515 Si12-C14-H34=108.5306 Si12-C14-H35=112.414 H34-C14-H35=106.793 Si12-C14-H36=114.2114 H34-C14-H36=106.3102 H35-C14-H36=108.1559 Si12-C15-H37=109.8354 Si12-C15-H38=113.3304 H37-C15-H38=107.174 Si12-C15-H39=111.2513 H37-C15-H39=107.1869 H38-C15-H39=107.796 N3-C16-H40=109.0175 N3-C16-H41=108.8139 H40-C16-H41=109.6222 N3-C16-H42=109.0269 H40-C16-H42=110.6122 H41-C16-H42=109.7161 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.557839 -1.136650 0.337543 2 6 0 2.919564 -1.147070 0.455025 3 7 0 3.669603 -0.128694 0.012130 4 6 0 3.070190 0.929003 -0.569908 5 6 0 1.718118 0.989732 -0.706549 6 6 0 0.889542 -0.045892 -0.230210 7 6 0 -0.609736 -0.011266 -0.477136 8 14 0 -1.627995 -1.610882 -0.103821 9 6 0 -0.781018 -3.116306 -0.885098 10 6 0 -3.302007 -1.472830 -0.954212 11 6 0 -1.821988 -1.866046 1.752156 12 14 0 -1.353144 1.707590 0.104474 13 6 0 -3.209760 1.646167 0.388001 14 6 0 -1.045579 3.018872 -1.222554 15 6 0 -0.522100 2.197749 1.722661 16 6 0 5.158641 -0.149208 0.146735 17 1 0 1.020060 -1.975345 0.710926 18 1 0 3.435390 -1.972290 0.896813 19 1 0 3.711184 1.708252 -0.924397 20 1 0 1.298158 1.837273 -1.198599 21 1 0 -0.696741 0.079688 -1.569120 22 1 0 -1.535397 -3.877472 -1.073276 23 1 0 -0.019774 -3.583544 -0.267635 24 1 0 -0.329116 -2.875298 -1.845622 25 1 0 -3.736859 -2.467573 -1.029567 26 1 0 -3.215204 -1.088747 -1.969231 27 1 0 -4.013531 -0.853344 -0.423035 28 1 0 -2.415457 -2.757026 1.947661 29 1 0 -2.332549 -1.030541 2.225127 30 1 0 -0.871472 -1.996055 2.265747 31 1 0 -3.518327 2.618483 0.769662 32 1 0 -3.515235 0.905834 1.120320 33 1 0 -3.768249 1.470656 -0.526238 34 1 0 -1.748589 3.835845 -1.071067 35 1 0 -1.216311 2.639543 -2.228197 36 1 0 -0.053205 3.460442 -1.191170 37 1 0 -0.964080 3.117221 2.100983 38 1 0 0.545677 2.372598 1.622358 39 1 0 -0.663986 1.435038 2.485782 40 1 0 5.601653 -0.048561 -0.832189 41 1 0 5.455223 -1.088779 0.583323 42 1 0 5.465206 0.663096 0.787864 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5542112 0.3059877 0.2304227 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1420.2119280500 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.66330501 A.U. after 9 cycles Convg = 0.4327D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000649073 0.010565885 -0.000679918 2 6 -0.000010423 -0.000002132 -0.000010368 3 7 0.000008536 -0.000006685 0.000002026 4 6 -0.000009796 0.000003541 0.000006852 5 6 -0.000006147 -0.000001320 -0.000005734 6 6 -0.001258821 -0.013951744 0.000797576 7 6 0.006926893 -0.000973480 0.000469591 8 14 0.000053999 0.000010328 -0.000021060 9 6 -0.000009575 -0.000076505 -0.000058536 10 6 -0.000026713 -0.000014721 0.000000367 11 6 0.000031469 0.000021250 0.000009002 12 14 -0.005033773 0.004425623 -0.000528557 13 6 -0.000018349 -0.000017542 0.000005347 14 6 0.000030220 -0.000007547 -0.000010936 15 6 0.000007722 -0.000021004 0.000007599 16 6 0.000001629 0.000004132 -0.000001038 17 1 -0.000015135 -0.000006891 0.000010450 18 1 0.000001811 -0.000001292 0.000001554 19 1 0.000000464 -0.000003249 0.000000775 20 1 -0.000017782 -0.000029176 0.000014117 21 1 0.000017104 -0.000000201 -0.000019215 22 1 -0.000006559 -0.000021641 0.000000141 23 1 0.000023149 0.000046194 0.000036814 24 1 -0.000015113 0.000012919 0.000002556 25 1 -0.000008633 -0.000003348 -0.000005076 26 1 -0.000003979 0.000012243 0.000006479 27 1 0.000019381 0.000014986 -0.000005167 28 1 0.000000763 -0.000001793 -0.000000373 29 1 0.000003129 0.000012977 0.000002120 30 1 -0.000000014 0.000001466 0.000005770 31 1 -0.000000167 0.000001444 0.000003122 32 1 0.000006163 -0.000006082 0.000002350 33 1 -0.000005210 -0.000005242 -0.000013984 34 1 0.000002752 -0.000014296 -0.000004011 35 1 0.000001140 -0.000006967 -0.000002800 36 1 -0.000002806 0.000043049 -0.000013601 37 1 -0.000005200 0.000005174 -0.000005249 38 1 -0.000007034 -0.000007736 0.000007510 39 1 -0.000026524 -0.000000689 -0.000007273 40 1 0.000001596 0.000000591 0.000000685 41 1 0.000000864 -0.000001531 -0.000000292 42 1 -0.000001955 0.000001015 0.000000382 ------------------------------------------------------------------- Cartesian Forces: Max 0.013951744 RMS 0.001790137 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000009( 1) 3 N 2 -0.000010( 2) 1 0.000008( 42) 4 C 3 -0.000037( 3) 2 -0.000056( 43) 1 -0.000186( 82) 0 5 C 4 -0.000009( 4) 3 -0.000050( 44) 2 -0.000064( 83) 0 6 C 1 0.000066( 5) 2 0.000051( 45) 3 -0.000178( 84) 0 7 C 6 0.000016( 6) 1 -0.000056( 46) 2 -0.000073( 85) 0 8 Si 7 -0.000041( 7) 6 0.000109( 47) 1 0.000216( 86) 0 9 C 8 0.000026( 8) 7 -0.000009( 48) 6 -0.000014( 87) 0 10 C 8 -0.000004( 9) 7 0.000042( 49) 6 -0.000025( 88) 0 11 C 8 0.000008( 10) 7 -0.000174( 50) 6 0.000022( 89) 0 12 Si 7 -0.000033( 11) 6 0.000345( 51) 1 -0.023616( 90) 0 13 C 12 0.000000( 12) 7 -0.000105( 52) 6 -0.000011( 91) 0 14 C 12 0.000022( 13) 7 0.000140( 53) 6 0.000001( 92) 0 15 C 12 -0.000015( 14) 7 -0.000149( 54) 6 -0.000061( 93) 0 16 C 3 0.000000( 15) 2 0.000005( 55) 1 -0.000005( 94) 0 17 H 1 0.000008( 16) 2 -0.000033( 56) 3 -0.000012( 95) 0 18 H 2 -0.000001( 17) 1 0.000005( 57) 6 0.000002( 96) 0 19 H 4 0.000001( 18) 3 -0.000001( 58) 2 0.000006( 97) 0 20 H 5 -0.000021( 19) 4 -0.000011( 59) 3 0.000053( 98) 0 21 H 7 0.000012( 20) 6 0.000037( 60) 1 -0.000029( 99) 0 22 H 9 0.000013( 21) 8 0.000034( 61) 7 0.000017( 100) 0 23 H 9 0.000026( 22) 8 -0.000095( 62) 7 -0.000064( 101) 0 24 H 9 -0.000018( 23) 8 0.000012( 63) 7 0.000014( 102) 0 25 H 10 0.000010( 24) 8 0.000001( 64) 7 0.000003( 103) 0 26 H 10 -0.000011( 25) 8 -0.000014( 65) 7 -0.000011( 104) 0 27 H 10 0.000019( 26) 8 -0.000007( 66) 7 0.000029( 105) 0 28 H 11 0.000000( 27) 8 -0.000004( 67) 7 0.000000( 106) 0 29 H 11 0.000010( 28) 8 0.000011( 68) 7 -0.000013( 107) 0 30 H 11 0.000006( 29) 8 -0.000002( 69) 7 0.000002( 108) 0 31 H 13 0.000000( 30) 12 -0.000006( 70) 7 -0.000004( 109) 0 32 H 13 -0.000008( 31) 12 -0.000002( 71) 7 -0.000007( 110) 0 33 H 13 0.000011( 32) 12 0.000020( 72) 7 0.000010( 111) 0 34 H 14 -0.000003( 33) 12 0.000017( 73) 7 -0.000024( 112) 0 35 H 14 0.000008( 34) 12 0.000001( 74) 7 0.000002( 113) 0 36 H 14 -0.000008( 35) 12 -0.000034( 75) 7 -0.000078( 114) 0 37 H 15 0.000003( 36) 12 0.000003( 76) 7 0.000016( 115) 0 38 H 15 0.000006( 37) 12 -0.000010( 77) 7 -0.000019( 116) 0 39 H 15 0.000025( 38) 12 -0.000022( 78) 7 0.000001( 117) 0 40 H 16 0.000001( 39) 3 0.000001( 79) 2 0.000003( 118) 0 41 H 16 -0.000001( 40) 3 0.000000( 80) 2 0.000003( 119) 0 42 H 16 0.000000( 41) 3 0.000001( 81) 2 0.000004( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.023615838 RMS 0.002156597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 27 out of a maximum of 130 on scan point 5 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 2 3 4 6 5 7 8 10 9 11 13 12 15 17 16 14 18 20 19 22 21 23 24 26 27 Eigenvalues --- -0.00003 0.00022 0.00136 0.00219 0.00352 Eigenvalues --- 0.00463 0.00604 0.01234 0.03053 0.03606 Eigenvalues --- 0.04122 0.06037 0.07604 0.07646 0.07742 Eigenvalues --- 0.07807 0.07859 0.08001 0.08104 0.08134 Eigenvalues --- 0.08183 0.08411 0.08577 0.08790 0.09192 Eigenvalues --- 0.09806 0.10387 0.12100 0.12316 0.15640 Eigenvalues --- 0.16759 0.17324 0.17778 0.18323 0.18479 Eigenvalues --- 0.18645 0.19087 0.19536 0.19818 0.20023 Eigenvalues --- 0.20347 0.20520 0.20940 0.21764 0.22226 Eigenvalues --- 0.23035 0.24105 0.24300 0.26034 0.28244 Eigenvalues --- 0.29720 0.30003 0.30184 0.30311 0.31073 Eigenvalues --- 0.31121 0.31384 0.31687 0.31914 0.32326 Eigenvalues --- 0.32470 0.32619 0.32847 0.33412 0.33630 Eigenvalues --- 0.33732 0.34019 0.34119 0.34377 0.34965 Eigenvalues --- 0.35113 0.35156 0.35669 0.36398 0.37335 Eigenvalues --- 0.37642 0.38278 0.38313 0.38348 0.38397 Eigenvalues --- 0.38413 0.38474 0.38511 0.38520 0.38561 Eigenvalues --- 0.38609 0.38750 0.38851 0.39037 0.39176 Eigenvalues --- 0.39292 0.39439 0.39503 0.39757 0.40310 Eigenvalues --- 0.40705 0.40933 0.41156 0.41247 0.41318 Eigenvalues --- 0.41621 0.43691 0.44552 0.44663 0.47254 Eigenvalues --- 0.48068 0.48411 0.49212 0.51829 0.56219 Eigenvalues --- 0.57999 0.59882 0.61782 0.73885 0.77510 Eigenvalues --- 0.81984 2.06670 3.45825 24.159141000.00000 RFO step: Lambda=-3.64330701D-05. Quartic linear search produced a step of 0.17545. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.58292 0.00001 0.00000 0.00003 0.00003 2.58295 r2 2.53238 -0.00001 0.00001 -0.00004 -0.00003 2.53234 r3 2.54713 -0.00004 -0.00001 0.00001 0.00001 2.54714 r4 2.57062 -0.00001 0.00001 -0.00001 0.00000 2.57062 r5 2.64475 0.00007 0.00000 0.00001 0.00001 2.64476 r6 2.87214 0.00002 0.00001 0.00006 0.00008 2.87222 r7 3.65211 -0.00004 0.00002 0.00011 0.00013 3.65224 r8 3.58255 0.00003 0.00010 0.00053 0.00063 3.58318 r9 3.55778 0.00000 -0.00004 -0.00027 -0.00032 3.55746 r10 3.55921 0.00001 -0.00001 -0.00009 -0.00010 3.55911 r11 3.70569 -0.00003 -0.00002 -0.00029 -0.00031 3.70538 r12 3.55107 0.00000 0.00000 0.00004 0.00004 3.55111 r13 3.57306 0.00002 0.00002 0.00027 0.00029 3.57335 r14 3.56023 -0.00002 -0.00001 -0.00006 -0.00007 3.56016 r15 2.82561 0.00000 0.00000 0.00001 0.00001 2.82562 r16 2.01061 0.00001 0.00000 0.00003 0.00003 2.01064 r17 2.01966 0.00000 0.00000 0.00000 0.00000 2.01965 r18 2.02100 0.00000 0.00000 0.00001 0.00001 2.02101 r19 2.01485 -0.00002 0.00000 -0.00001 -0.00001 2.01483 r20 2.07721 0.00001 0.00000 -0.00001 -0.00001 2.07720 r21 2.05613 0.00001 -0.00002 -0.00009 -0.00011 2.05602 r22 2.05195 0.00003 0.00005 0.00023 0.00027 2.05223 r23 2.05703 -0.00002 -0.00001 -0.00008 -0.00009 2.05694 r24 2.05649 0.00001 0.00001 0.00006 0.00007 2.05656 r25 2.05739 -0.00001 0.00001 0.00004 0.00005 2.05744 r26 2.04595 0.00002 -0.00002 -0.00011 -0.00013 2.04582 r27 2.05648 0.00000 0.00000 -0.00001 -0.00001 2.05648 r28 2.05489 0.00001 -0.00001 -0.00006 -0.00007 2.05482 r29 2.05638 0.00001 0.00001 0.00007 0.00008 2.05646 r30 2.05822 0.00000 0.00000 -0.00001 -0.00001 2.05821 r31 2.05077 -0.00001 -0.00001 -0.00003 -0.00003 2.05073 r32 2.05150 0.00001 0.00001 0.00007 0.00008 2.05158 r33 2.05678 0.00000 0.00000 -0.00001 -0.00002 2.05676 r34 2.05656 0.00001 0.00000 -0.00002 -0.00002 2.05654 r35 2.05344 -0.00001 0.00000 0.00006 0.00006 2.05350 r36 2.05616 0.00000 0.00000 0.00001 0.00001 2.05616 r37 2.05345 0.00001 0.00001 0.00005 0.00006 2.05350 r38 2.05643 0.00003 -0.00001 -0.00007 -0.00008 2.05635 r39 2.03940 0.00000 0.00000 0.00003 0.00002 2.03942 r40 2.03649 0.00000 0.00000 -0.00001 -0.00001 2.03649 r41 2.03956 0.00000 0.00000 -0.00002 -0.00002 2.03954 a1 2.12164 0.00001 0.00000 0.00000 0.00000 2.12165 a2 2.08305 -0.00006 0.00000 0.00000 0.00000 2.08305 a3 2.11814 -0.00005 0.00000 0.00001 0.00001 2.11815 a4 2.11360 0.00005 -0.00001 0.00001 0.00000 2.11361 a5 2.15880 -0.00006 -0.00002 -0.00007 -0.00009 2.15871 a6 2.05953 0.00011 -0.00009 -0.00002 -0.00012 2.05941 a7 1.92012 -0.00001 -0.00004 0.00008 0.00005 1.92017 a8 1.89709 0.00004 0.00000 -0.00019 -0.00019 1.89690 a9 1.93558 -0.00017 -0.00002 -0.00007 -0.00009 1.93550 a10 1.92383 0.00034 -0.00004 0.00009 0.00006 1.92389 a11 1.97214 -0.00010 0.00001 -0.00043 -0.00042 1.97172 a12 1.91565 0.00014 0.00006 0.00015 0.00021 1.91586 a13 1.89186 -0.00015 -0.00002 0.00006 0.00005 1.89190 a14 2.11437 0.00000 -0.00002 0.00008 0.00007 2.11443 a15 2.05713 -0.00003 0.00000 -0.00006 -0.00006 2.05707 a16 2.12029 0.00000 0.00000 -0.00002 -0.00002 2.12027 a17 2.03572 0.00000 0.00000 -0.00001 -0.00001 2.03571 a18 2.06387 -0.00001 0.00000 -0.00001 -0.00001 2.06386 a19 1.81456 0.00004 0.00002 0.00014 0.00017 1.81473 a20 1.89339 0.00003 0.00007 0.00036 0.00043 1.89382 a21 2.00486 -0.00010 -0.00041 -0.00199 -0.00240 2.00246 a22 1.95336 0.00001 0.00031 0.00149 0.00180 1.95517 a23 1.89605 0.00000 -0.00006 -0.00021 -0.00027 1.89578 a24 1.95637 -0.00001 -0.00011 -0.00077 -0.00088 1.95548 a25 1.98744 -0.00001 0.00016 0.00088 0.00104 1.98848 a26 1.92210 0.00000 0.00002 0.00014 0.00016 1.92226 a27 1.95290 0.00001 0.00006 0.00036 0.00042 1.95332 a28 1.97284 0.00000 -0.00011 -0.00065 -0.00075 1.97209 a29 1.87927 -0.00001 -0.00001 0.00006 0.00005 1.87932 a30 1.98474 0.00000 0.00005 0.00022 0.00026 1.98501 a31 1.96763 0.00002 -0.00004 -0.00029 -0.00033 1.96730 a32 1.89422 0.00002 -0.00002 -0.00003 -0.00005 1.89416 a33 1.96200 0.00000 0.00002 0.00075 0.00077 1.96277 a34 1.99336 -0.00003 -0.00002 -0.00082 -0.00084 1.99253 a35 1.91699 0.00000 0.00001 0.00014 0.00015 1.91714 a36 1.97799 -0.00001 -0.00003 -0.00046 -0.00049 1.97750 a37 1.94170 -0.00002 0.00002 0.00032 0.00034 1.94204 a38 1.90271 0.00000 -0.00001 0.00004 0.00004 1.90275 a39 1.89916 0.00000 0.00000 -0.00001 -0.00001 1.89915 a40 1.90288 0.00000 0.00000 -0.00004 -0.00004 1.90284 d1 -0.00635 -0.00019 -0.00001 -0.00017 -0.00018 -0.00653 d2 0.01032 -0.00006 0.00001 0.00007 0.00007 0.01039 d3 -0.02088 -0.00018 0.00000 0.00005 0.00005 -0.02083 d4 3.06537 -0.00007 0.00006 0.00006 0.00012 3.06549 d6 5.44126 -0.00001 0.00081 0.00501 0.00582 5.44708 d7 3.43054 -0.00003 0.00066 0.00440 0.00506 3.43560 d8 1.28937 0.00002 0.00059 0.00420 0.00479 1.29417 d10 3.48166 -0.00001 -0.00057 -0.00452 -0.00509 3.47657 d11 1.40296 0.00000 -0.00055 -0.00440 -0.00495 1.39801 d12 5.57772 -0.00006 -0.00051 -0.00396 -0.00447 5.57325 d13 3.14046 -0.00001 -0.00010 0.00067 0.00057 3.14104 d14 3.14353 -0.00001 -0.00004 -0.00003 -0.00008 3.14346 d15 3.13030 0.00000 0.00000 0.00003 0.00003 3.13033 d16 3.16168 0.00001 0.00000 0.00012 0.00013 3.16180 d17 3.17040 0.00005 0.00002 0.00013 0.00015 3.17054 d18 4.23443 -0.00003 0.00007 0.00040 0.00048 4.23490 d19 3.59161 0.00002 0.00420 0.02009 0.02429 3.61590 d20 1.51526 -0.00006 0.00447 0.02131 0.02579 1.54105 d21 5.64518 0.00001 0.00444 0.02129 0.02573 5.67092 d22 2.81913 0.00000 0.00198 0.01370 0.01567 2.83481 d23 0.76254 -0.00001 0.00209 0.01427 0.01635 0.77890 d24 4.90085 0.00003 0.00202 0.01404 0.01606 4.91691 d25 3.11966 0.00000 0.00061 0.00430 0.00491 3.12457 d26 1.04164 -0.00001 0.00055 0.00393 0.00448 1.04611 d27 5.20921 0.00000 0.00057 0.00411 0.00468 5.21388 d28 3.07649 0.00000 -0.00006 0.00061 0.00056 3.07705 d29 1.01000 -0.00001 -0.00008 0.00041 0.00033 1.01033 d30 5.13401 0.00001 -0.00010 0.00043 0.00032 5.13433 d31 2.78646 -0.00002 -0.00041 -0.00806 -0.00848 2.77798 d32 0.72879 0.00000 -0.00040 -0.00843 -0.00883 0.71996 d33 4.85277 -0.00008 -0.00044 -0.00874 -0.00918 4.84359 d34 3.20604 0.00002 -0.00021 -0.00120 -0.00141 3.20463 d35 1.11461 -0.00002 -0.00019 -0.00094 -0.00113 1.11348 d36 5.27445 0.00000 -0.00018 -0.00083 -0.00102 5.27343 d37 2.13382 0.00000 0.00108 -0.00860 -0.00752 2.12631 d38 6.33104 0.00000 0.00110 -0.00881 -0.00770 6.32334 d39 4.24300 0.00000 0.00107 -0.00856 -0.00749 4.23551 d5 6.20312 0.00022 0.00010 0.00066 0.00076 6.20387 d9 2.35619 -0.02362 0.00000 0.00000 0.00000 2.35619 Item Value Threshold Converged? Maximum Force 0.000345 0.002500 YES RMS Force 0.000058 0.001667 YES Maximum Displacement 0.025788 0.010000 NO RMS Displacement 0.005271 0.006667 YES Predicted change in Energy=-1.059694D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.366841( 1) 3 3 N 2 1.340059( 2) 1 121.561( 42) 4 4 C 3 1.347888( 3) 2 119.350( 43) 1 -0.374( 82) 0 5 5 C 4 1.360316( 4) 3 121.361( 44) 2 0.595( 83) 0 6 6 C 1 1.399547( 5) 2 121.101( 45) 3 -1.193( 84) 0 7 7 C 6 1.519912( 6) 1 123.685( 46) 2 175.640( 85) 0 8 8 Si 7 1.932681( 7) 6 117.996( 47) 1 355.456( 86) 0 9 9 C 8 1.896137( 8) 7 110.017( 48) 6 312.095( 87) 0 10 10 C 8 1.882527( 9) 7 108.685( 49) 6 196.846( 88) 0 11 11 C 8 1.883400( 10) 7 110.896( 50) 6 74.150( 89) 0 12 12 Si 7 1.960803( 11) 6 110.231( 51) 1 135.000( 90) 0 13 13 C 12 1.879168( 12) 7 112.971( 52) 6 199.193( 91) 0 14 14 C 12 1.890936( 13) 7 109.771( 53) 6 80.100( 92) 0 15 15 C 12 1.883954( 14) 7 108.398( 54) 6 319.324( 93) 0 16 16 C 3 1.495253( 15) 2 121.148( 55) 1 179.968( 94) 0 17 17 H 1 1.063985( 16) 2 117.862( 56) 3 180.107( 95) 0 18 18 H 2 1.068754( 17) 1 121.483( 57) 6 179.355( 96) 0 19 19 H 4 1.069472( 18) 3 116.638( 58) 2 181.158( 97) 0 20 20 H 5 1.066203( 19) 4 118.251( 59) 3 181.659( 98) 0 21 21 H 7 1.099208( 20) 6 103.976( 60) 1 242.642( 99) 0 22 22 H 9 1.088000( 21) 8 108.508( 61) 7 207.176(100) 0 23 23 H 9 1.085992( 22) 8 114.732( 62) 7 88.296(101) 0 24 24 H 9 1.088485( 23) 8 112.023( 63) 7 324.920(102) 0 25 25 H 10 1.088287( 24) 8 108.620( 64) 7 162.423(103) 0 26 26 H 10 1.088748( 25) 8 112.041( 65) 7 44.627(104) 0 27 27 H 10 1.082604( 26) 8 113.932( 66) 7 281.718(105) 0 28 28 H 11 1.088240( 27) 8 110.137( 67) 7 179.024(106) 0 29 29 H 11 1.087364( 28) 8 111.917( 68) 7 59.938(107) 0 30 30 H 11 1.088234( 29) 8 112.992( 69) 7 298.734(108) 0 31 31 H 13 1.089159( 30) 12 107.677( 70) 7 176.302(109) 0 32 32 H 13 1.085200( 31) 12 113.733( 71) 7 57.888(110) 0 33 33 H 13 1.085650( 32) 12 112.718( 72) 7 294.176(111) 0 34 34 H 14 1.088393( 33) 12 108.528( 73) 7 159.167(112) 0 35 35 H 14 1.088272( 34) 12 112.458( 74) 7 41.251(113) 0 36 36 H 14 1.086664( 35) 12 114.163( 75) 7 277.517(114) 0 37 37 H 15 1.088076( 36) 12 109.844( 76) 7 183.612(115) 0 38 38 H 15 1.086667( 37) 12 113.302( 77) 7 63.798(116) 0 39 39 H 15 1.088176( 38) 12 111.271( 78) 7 302.145(117) 0 40 40 H 16 1.079216( 39) 3 109.020( 79) 2 121.828(118) 0 41 41 H 16 1.077662( 40) 3 108.814( 80) 2 362.301(119) 0 42 42 H 16 1.079280( 41) 3 109.025( 81) 2 242.677(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.366841 3 7 0 1.141838 0.000000 2.068242 4 6 0 2.319701 -0.007673 1.412971 5 6 0 2.373697 -0.003352 0.053734 6 6 0 1.198117 0.024960 -0.722927 7 6 0 1.270527 -0.069705 -2.238159 8 14 0 -0.374296 -0.367966 -3.208136 9 6 0 -1.347917 -1.787947 -2.413749 10 6 0 0.048486 -0.951971 -4.947130 11 6 0 -1.424339 1.195084 -3.246633 12 14 0 2.521867 1.265806 -2.941939 13 6 0 2.263412 1.621994 -4.768850 14 6 0 4.296788 0.641917 -2.752050 15 6 0 2.280425 2.869901 -1.983883 16 6 0 1.131055 0.000713 3.563456 17 1 0 -0.940645 0.001752 -0.497240 18 1 0 -0.911389 -0.008719 1.924988 19 1 0 3.203306 -0.026660 2.015178 20 1 0 3.331535 -0.037009 -0.413387 21 1 0 1.828789 -0.999026 -2.419724 22 1 0 -1.963995 -2.254986 -3.179299 23 1 0 -2.022370 -1.486837 -1.617618 24 1 0 -0.692123 -2.562401 -2.020107 25 1 0 -0.835750 -1.412328 -5.383669 26 1 0 0.830218 -1.709774 -4.944881 27 1 0 0.356368 -0.157161 -5.614600 28 1 0 -2.338578 1.018464 -3.809873 29 1 0 -0.905643 2.020748 -3.727874 30 1 0 -1.719719 1.533257 -2.255350 31 1 0 2.952906 2.416253 -5.051723 32 1 0 1.263527 1.968684 -5.009053 33 1 0 2.487108 0.766403 -5.398580 34 1 0 4.930574 1.183884 -3.451468 35 1 0 4.394099 -0.414763 -2.993495 36 1 0 4.722363 0.804729 -1.765532 37 1 0 2.919299 3.647222 -2.398035 38 1 0 2.525446 2.781545 -0.928893 39 1 0 1.254033 3.223578 -2.058433 40 1 0 1.666334 -0.866152 3.919446 41 1 0 0.109299 -0.039781 3.903650 42 1 0 1.597107 0.907238 3.918215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366841 0.000000 3 N 2.362502 1.340059 0.000000 4 C 2.716167 2.320173 1.347888 0.000000 5 C 2.374307 2.712692 2.361298 1.360316 0.000000 6 C 1.399547 2.408991 2.791848 2.412691 1.409253 7 C 2.574579 3.822973 4.308887 3.799391 2.544438 8 Si 3.250789 4.604987 5.502201 5.361162 4.280678 9 C 3.292388 4.393915 5.429906 5.591475 4.808707 10 C 5.038124 6.385516 7.163596 6.819164 5.595992 11 C 3.741336 4.974043 6.021743 6.097243 5.172403 12 Si 4.076406 5.150501 5.348706 4.541791 3.256805 13 C 5.522303 6.737996 7.115800 6.393270 5.090308 14 C 5.142783 5.986627 5.796635 4.655990 3.462236 15 C 4.168028 4.966288 5.094352 4.452032 3.523658 16 C 3.738650 2.470709 1.495253 2.457140 3.723214 17 H 1.063985 2.087969 3.304306 3.778737 3.359830 18 H 2.129856 1.068754 2.058237 3.271408 3.780663 19 H 3.784550 3.268367 2.062323 1.069472 2.129802 20 H 3.357288 3.777526 3.309777 2.088121 1.066203 21 H 3.193366 4.322105 4.648848 3.989151 2.721449 22 H 4.364651 5.441472 6.501372 6.670039 5.859857 23 H 2.986194 3.899700 5.080203 5.497816 4.931486 24 H 3.335531 4.303062 5.161774 5.232948 4.499867 25 H 5.628236 6.947124 7.838144 7.623926 6.469244 26 H 5.297588 6.591693 7.225256 6.748185 5.502759 27 H 5.628093 6.992296 7.724488 7.298204 6.018578 28 H 4.584904 5.771012 6.906721 7.073233 6.178762 29 H 4.335972 5.555153 6.470746 6.398877 5.399223 30 H 3.224115 4.292852 5.406740 5.669918 4.944603 31 H 6.330706 7.466987 7.733831 6.933155 5.679407 32 H 5.528366 6.791482 7.347015 6.801756 5.545558 33 H 5.993141 7.248723 7.625651 6.857437 5.507550 34 H 6.133903 6.994872 6.798772 5.647941 4.498177 35 H 5.333025 6.204246 6.030789 4.887310 3.679252 36 H 5.105429 5.723640 5.307125 4.066407 3.078792 37 H 5.251200 5.999901 6.034005 5.314277 4.431201 38 H 3.870104 4.402869 4.316732 3.647793 2.957065 39 H 4.025072 4.867911 5.237699 4.860790 4.015965 40 H 4.346141 3.169019 2.110041 2.728789 4.023495 41 H 3.905383 2.539475 2.106287 3.330224 4.466618 42 H 4.327383 3.143779 2.110155 2.763232 4.045551 6 7 8 9 10 6 C 0.000000 7 C 1.519912 0.000000 8 Si 2.967008 1.932681 0.000000 9 C 3.553562 3.136788 1.896137 0.000000 10 C 4.485524 3.100048 1.882527 3.011115 0.000000 11 C 3.823030 3.143090 1.883400 3.098065 3.109782 12 Si 2.866361 1.960803 3.335841 4.957784 3.880327 13 C 4.478265 3.201884 3.654213 5.496899 3.400438 14 C 3.754961 3.150990 4.800718 6.154785 5.040527 15 C 3.294706 3.118627 4.362353 5.919898 5.326264 16 C 4.286976 5.803719 6.946687 6.713537 8.631896 17 H 2.150762 2.815171 2.793993 2.653658 4.657197 18 H 3.385648 4.700668 5.173634 4.709655 7.002649 19 H 3.394211 4.672083 6.340247 6.590232 7.699533 20 H 2.156647 2.752929 4.653314 5.381868 5.671894 21 H 2.079763 1.099208 2.423513 3.273208 3.091840 22 H 4.607697 4.015387 2.467553 1.088000 2.978784 23 H 3.668452 3.638201 2.549072 1.085992 3.957294 24 H 3.456895 3.180106 2.515546 1.088485 3.421907 25 H 5.284404 4.016624 2.456945 3.037076 1.088287 26 H 4.579252 3.195315 2.503514 3.340211 1.088748 27 H 4.966907 3.499098 2.523763 3.976116 1.082604 28 H 4.798384 4.084120 2.478443 3.287326 3.297581 29 H 4.175964 3.365258 2.501682 4.053232 3.351718 30 H 3.624506 3.392839 2.516469 3.345702 4.067996 31 H 5.247479 4.114186 4.713911 6.567441 4.448767 32 H 4.706720 3.439903 3.374271 5.259993 3.163920 33 H 4.906420 3.488180 3.777892 5.490113 3.017200 34 H 4.766474 4.054571 5.532548 7.023396 5.534768 35 H 3.945014 3.232074 4.773453 5.932326 4.794750 36 H 3.757043 3.592100 5.425150 6.632530 5.920615 37 H 4.346174 4.069343 5.256021 6.910169 5.990995 38 H 3.066428 3.379145 4.850038 6.171547 6.018363 39 H 3.466678 3.298225 4.107610 5.657895 5.218537 40 H 4.750257 6.221502 7.430665 7.074233 9.013376 41 H 4.753413 6.250694 7.135760 6.714842 8.897870 42 H 4.741077 6.241957 7.503163 7.485383 9.189626 11 12 13 14 15 11 C 0.000000 12 Si 3.958583 0.000000 13 C 4.012343 1.879168 0.000000 14 C 5.769046 1.890936 3.026987 0.000000 15 C 4.257326 1.883954 3.051819 3.101566 0.000000 16 C 7.371151 6.771631 8.563767 7.093562 6.350296 17 H 3.035978 4.423050 5.580126 5.738003 4.561982 18 H 5.334597 6.090866 7.585912 7.030158 5.809768 19 H 7.112975 5.167963 7.044465 4.936513 5.023371 20 H 5.671302 2.957442 4.781552 2.619542 3.467191 21 H 4.010080 2.425393 3.546412 2.982306 3.919506 22 H 3.492670 5.707475 5.952194 6.911728 6.760812 23 H 3.194375 5.475487 6.161413 6.763895 6.134278 24 H 4.019851 5.082783 5.813772 5.974330 6.192516 25 H 3.422273 4.940449 4.380630 6.122767 6.293376 26 H 4.050341 3.965795 3.631213 4.728220 5.643051 27 H 3.256800 3.722544 2.741806 4.935547 5.103646 28 H 1.088240 4.943522 4.739429 6.729699 5.300683 29 H 1.087364 3.596589 3.359396 5.469798 3.730093 30 H 1.088234 4.305112 4.710720 6.102422 4.226283 31 H 4.889772 2.441416 1.089159 3.200435 3.173274 32 H 3.305934 2.520003 1.085200 4.006874 3.316312 33 H 4.484870 2.507129 1.085650 3.208513 4.015915 34 H 6.358223 2.463372 3.006857 1.088393 3.466951 35 H 6.042343 2.516391 3.440944 1.088272 4.034346 36 H 6.334665 2.537461 3.966646 1.086664 3.205569 37 H 5.059672 2.474858 3.186298 3.324855 1.088076 38 H 4.846604 2.519887 4.019762 3.322584 1.086667 39 H 3.563746 2.494165 3.306097 4.050239 1.088176 40 H 8.071781 7.235730 9.057254 7.328193 7.013165 41 H 7.416434 7.374763 9.089222 7.892916 6.916869 42 H 7.781198 6.931484 8.741850 7.200772 6.257295 16 17 18 19 20 16 C 0.000000 17 H 4.558640 0.000000 18 H 2.618443 2.422428 0.000000 19 H 2.586917 4.846172 4.115723 0.000000 20 H 4.545197 4.273178 4.844709 2.431969 0.000000 21 H 6.106124 3.516712 5.231234 4.743748 2.684979 22 H 7.754499 3.651513 5.675160 7.658265 6.372780 23 H 6.245032 2.154361 3.996145 6.529702 5.675955 24 H 6.408565 2.992619 4.704588 6.155312 5.014876 25 H 9.269091 5.088006 7.442601 8.542656 6.630345 26 H 8.683782 5.083973 7.288477 7.543662 5.439593 27 H 9.212045 5.281559 7.646871 8.144666 5.993219 28 H 8.212195 3.736503 5.998384 8.107773 6.693304 29 H 7.835315 3.809798 6.006132 7.352414 5.759676 30 H 6.658386 2.458336 4.528390 6.701263 5.601226 31 H 9.131007 6.460098 8.335932 7.481418 5.260800 32 H 8.796497 5.392926 7.531355 7.555392 5.423984 33 H 9.096331 6.029702 8.110811 7.490373 5.119636 34 H 8.065073 6.678032 8.028519 5.859444 3.643823 35 H 7.335782 5.904597 7.246003 5.162889 2.815795 36 H 6.476268 5.858583 6.783864 4.158426 2.114527 37 H 7.213474 5.639293 6.835832 5.749305 4.205035 38 H 5.464298 4.464007 5.267072 4.124689 2.976536 39 H 6.481328 4.199297 5.568163 5.563993 4.201621 40 H 1.079216 5.201607 3.370120 2.587135 4.715274 41 H 1.077662 4.524594 2.226628 3.624828 5.386986 42 H 1.079280 5.172653 3.332339 2.659623 4.760527 21 22 23 24 25 21 H 0.000000 22 H 4.066891 0.000000 23 H 3.963932 1.741352 0.000000 24 H 2.993131 1.748110 1.757382 0.000000 25 H 4.006938 2.615771 3.949273 3.557646 0.000000 26 H 2.806907 3.349950 4.388352 3.405701 1.748272 27 H 3.617180 3.964296 4.837592 4.450269 1.746401 28 H 4.834225 3.354610 3.344025 4.328588 3.262526 29 H 4.278716 4.438800 4.243043 4.895643 3.812159 30 H 4.362498 3.906934 3.101495 4.229150 4.386827 31 H 4.455917 7.035791 7.195871 6.874877 5.396493 32 H 3.978876 5.621769 5.851459 5.769671 3.997318 33 H 3.524728 5.819478 6.301440 5.709862 3.973472 34 H 3.930733 7.709409 7.670670 6.906386 6.612428 35 H 2.692841 6.621655 6.649320 5.606201 5.836042 36 H 3.471926 7.487855 7.124926 6.381147 6.992773 37 H 4.772557 7.700194 7.168521 7.193373 6.972334 38 H 4.123181 7.112386 6.275034 6.332555 6.980776 39 H 4.276829 6.451876 5.754750 6.104634 6.075855 40 H 6.342643 8.093227 6.682130 6.611948 9.649180 41 H 6.622828 7.705443 6.092815 6.488204 9.435640 42 H 6.622461 8.547269 7.034036 7.248630 9.890613 26 27 28 29 30 26 H 0.000000 27 H 1.756036 0.000000 28 H 4.332758 3.449908 0.000000 29 H 4.290817 3.145743 1.750600 0.000000 30 H 4.924734 4.295604 1.750582 1.751769 0.000000 31 H 4.641262 3.698824 5.612112 4.098463 5.516594 32 H 3.704447 2.389319 3.913580 2.519808 4.083165 33 H 3.013732 2.332314 5.086724 3.984395 5.307104 34 H 5.236073 5.234587 7.279861 5.902387 6.766030 35 H 4.264530 4.820770 6.931778 5.878630 6.458980 36 H 5.619589 5.899361 7.354039 6.083086 6.501623 37 H 6.288727 5.602520 6.045570 4.363951 5.099970 38 H 6.258905 5.941106 5.921758 4.492824 4.619430 39 H 5.731419 4.988139 4.564748 2.982957 3.426246 40 H 8.943550 9.649700 8.906933 8.569175 7.439800 41 H 9.033555 9.522180 8.161521 7.969696 6.614608 42 H 9.273152 9.671967 8.673254 8.121967 7.036060 31 32 33 34 35 31 H 0.000000 32 H 1.748181 0.000000 33 H 1.749080 1.759080 0.000000 34 H 2.826787 4.060691 3.152151 0.000000 35 H 3.785233 4.420834 3.288799 1.747345 0.000000 36 H 4.065346 4.882495 4.265778 1.740543 1.761480 37 H 2.925487 3.518022 4.182006 3.350072 4.362262 38 H 4.160996 4.347514 4.903097 3.834129 4.239202 39 H 3.535213 3.206401 4.326057 4.429205 4.896109 40 H 9.639052 9.376387 9.495499 8.317950 7.445349 41 H 9.711690 9.208825 9.635112 8.879179 8.128391 42 H 9.196473 8.996336 9.360267 8.093255 7.572490 36 37 38 39 40 36 H 0.000000 37 H 3.425035 0.000000 38 H 3.071516 1.750112 0.000000 39 H 4.238624 1.751546 1.757198 0.000000 40 H 6.667094 7.864542 6.127818 7.254717 0.000000 41 H 7.357526 7.823127 6.095172 6.892486 1.762809 42 H 6.487120 7.010757 5.279138 6.418992 1.774741 41 42 41 H 0.000000 42 H 1.763697 0.000000 Interatomic angles: C1-C2-N3=121.5613 C2-N3-C4=119.35 N3-C4-C5=121.361 C2-C1-C6=121.1007 C1-C6-C7=123.685 C6-C7-Si8=117.9955 C7-Si8-C9=110.0174 C7-Si8-C10=108.6846 C9-Si8-C10=105.6645 C7-Si8-C11=110.8958 C9-Si8-C11=110.108 C10-Si8-C11=111.3329 C6-C7-Si12=110.2307 Si8-C7-Si12=117.911 C7-Si12-C13=112.9713 C7-Si12-C14=109.7708 C13-Si12-C14=106.814 C7-Si12-C15=108.3979 C13-Si12-C15=108.3836 C14-Si12-C15=110.4966 C2-N3-C16=121.1481 C4-N3-C16=119.501 C2-C1-H17=117.8616 C6-C1-H17=121.0246 C1-C2-H18=121.4827 N3-C2-H18=116.9538 N3-C4-H19=116.6376 C5-C4-H19=121.9989 C4-C5-H20=118.2505 C6-C7-H21=103.9764 Si8-C7-H21=102.642 Si12-C7-H21=101.095 Si8-C9-H22=108.508 Si8-C9-H23=114.7325 H22-C9-H23=106.45 Si8-C9-H24=112.0228 H22-C9-H24=106.8698 H23-C9-H24=107.8381 Si8-C10-H25=108.6203 Si8-C10-H26=112.041 H25-C10-H26=106.845 Si8-C10-H27=113.9317 H25-C10-H27=107.1166 H26-C10-H27=107.9436 Si8-C11-H28=110.1371 Si8-C11-H29=111.9173 H28-C11-H29=107.153 Si8-C11-H30=112.9923 H28-C11-H30=107.0893 H29-C11-H30=107.2572 Si12-C13-H31=107.677 Si12-C13-H32=113.7325 H31-C13-H32=107.0271 Si12-C13-H33=112.7182 H31-C13-H33=107.0748 H32-C13-H33=108.2541 Si12-C14-H34=108.5277 Si12-C14-H35=112.4584 H34-C14-H35=106.7894 Si12-C14-H36=114.1633 H34-C14-H36=106.3038 H35-C14-H36=108.1722 Si12-C15-H37=109.8443 Si12-C15-H38=113.3023 H37-C15-H38=107.1712 Si12-C15-H39=111.2709 H37-C15-H39=107.1906 H38-C15-H39=107.7952 N3-C16-H40=109.0196 N3-C16-H41=108.8135 H40-C16-H41=109.63 N3-C16-H42=109.0249 H40-C16-H42=110.6136 H41-C16-H42=109.7072 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.557698 -1.136612 0.336646 2 6 0 2.919410 -1.146969 0.454485 3 7 0 3.669453 -0.128240 0.012463 4 6 0 3.070100 0.929686 -0.569232 5 6 0 1.718068 0.990322 -0.706316 6 6 0 0.889437 -0.045576 -0.230628 7 6 0 -0.609855 -0.011023 -0.477739 8 14 0 -1.627985 -1.610733 -0.104113 9 6 0 -0.775242 -3.117981 -0.876362 10 6 0 -3.298262 -1.476689 -0.962083 11 6 0 -1.829131 -1.860836 1.751739 12 14 0 -1.353610 1.707246 0.104606 13 6 0 -3.211624 1.646837 0.379208 14 6 0 -1.038574 3.021684 -1.217758 15 6 0 -0.528668 2.192931 1.727216 16 6 0 5.158520 -0.148925 0.146753 17 1 0 1.019954 -1.975676 0.709295 18 1 0 3.435183 -1.972425 0.895888 19 1 0 3.711129 1.709176 -0.923135 20 1 0 1.298200 1.838002 -1.198188 21 1 0 -0.696915 0.079992 -1.569708 22 1 0 -1.531031 -3.871270 -1.088689 23 1 0 -0.034662 -3.595710 -0.241781 24 1 0 -0.296332 -2.875357 -1.823240 25 1 0 -3.738810 -2.470010 -1.022064 26 1 0 -3.204854 -1.110789 -1.983241 27 1 0 -4.008206 -0.843972 -0.444705 28 1 0 -2.418243 -2.754610 1.947647 29 1 0 -2.346360 -1.026817 2.219978 30 1 0 -0.879850 -1.983685 2.269453 31 1 0 -3.521237 2.618640 0.761313 32 1 0 -3.521474 0.905260 1.108397 33 1 0 -3.765646 1.473807 -0.538265 34 1 0 -1.747005 3.835096 -1.072550 35 1 0 -1.196566 2.643425 -2.225873 36 1 0 -0.048693 3.467891 -1.174468 37 1 0 -0.970087 3.112838 2.105142 38 1 0 0.539903 2.365601 1.631369 39 1 0 -0.675194 1.429416 2.488598 40 1 0 5.601345 -0.054972 -0.832935 41 1 0 5.454552 -1.085764 0.589534 42 1 0 5.465807 0.667309 0.782506 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5542683 0.3060223 0.2304320 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1420.2522221932 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.66330575 A.U. after 9 cycles Convg = 0.3315D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000658199 0.010560755 -0.000676950 2 6 -0.000019153 0.000003914 -0.000021015 3 7 0.000028053 -0.000011765 0.000006678 4 6 -0.000014244 -0.000001389 0.000014046 5 6 -0.000002180 0.000019153 -0.000028452 6 6 -0.001258867 -0.013946685 0.000794220 7 6 0.006898269 -0.000966746 0.000476993 8 14 0.000057114 0.000006559 -0.000012968 9 6 -0.000006286 -0.000090547 -0.000073524 10 6 -0.000037696 -0.000009704 -0.000010417 11 6 0.000039728 0.000027725 0.000022626 12 14 -0.005009663 0.004402423 -0.000526285 13 6 -0.000010039 -0.000012512 0.000002682 14 6 0.000043737 0.000015751 -0.000009930 15 6 0.000010525 -0.000031541 0.000008628 16 6 -0.000002629 0.000005376 -0.000001675 17 1 -0.000021072 -0.000011207 0.000004809 18 1 0.000001311 -0.000000070 0.000002424 19 1 0.000000088 -0.000002125 0.000000089 20 1 -0.000010958 -0.000032980 0.000008364 21 1 0.000024663 -0.000000126 -0.000016478 22 1 -0.000007525 -0.000025909 -0.000002266 23 1 0.000026619 0.000060853 0.000046091 24 1 -0.000016237 0.000014561 -0.000001231 25 1 -0.000013250 -0.000010447 0.000000268 26 1 -0.000004394 0.000013013 0.000009200 27 1 0.000005102 -0.000004273 -0.000001965 28 1 0.000000923 -0.000002790 -0.000000646 29 1 0.000004648 0.000016647 0.000002791 30 1 -0.000003322 -0.000000593 0.000008597 31 1 0.000001579 0.000003868 0.000007287 32 1 0.000012919 -0.000005993 0.000003529 33 1 0.000003430 0.000008744 -0.000009109 34 1 0.000005314 -0.000020514 -0.000004517 35 1 -0.000005103 -0.000010031 -0.000006834 36 1 -0.000011378 0.000043348 -0.000008980 37 1 -0.000006694 0.000005177 -0.000007410 38 1 -0.000007278 -0.000009352 0.000013243 39 1 -0.000037649 -0.000000947 -0.000012776 40 1 0.000002921 0.000002125 0.000000351 41 1 -0.000000621 -0.000002349 0.000000259 42 1 -0.000002507 0.000000602 0.000000254 ------------------------------------------------------------------- Cartesian Forces: Max 0.013946685 RMS 0.001787734 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000019( 1) 3 N 2 -0.000002( 2) 1 -0.000067( 42) 4 C 3 -0.000021( 3) 2 -0.000078( 43) 1 -0.000126( 82) 0 5 C 4 0.000020( 4) 3 -0.000030( 44) 2 -0.000027( 83) 0 6 C 1 0.000054( 5) 2 -0.000050( 45) 3 -0.000118( 84) 0 7 C 6 -0.000016( 6) 1 -0.000035( 46) 2 -0.000036( 85) 0 8 Si 7 -0.000031( 7) 6 -0.000122( 47) 1 0.000208( 86) 0 9 C 8 0.000020( 8) 7 -0.000001( 48) 6 -0.000031( 87) 0 10 C 8 -0.000005( 9) 7 0.000168( 49) 6 0.000058( 88) 0 11 C 8 0.000010( 10) 7 -0.000231( 50) 6 -0.000020( 89) 0 12 Si 7 -0.000011( 11) 6 0.000104( 51) 1 -0.023553( 90) 0 13 C 12 -0.000006( 12) 7 0.000036( 52) 6 -0.000015( 91) 0 14 C 12 0.000018( 13) 7 0.000157( 53) 6 -0.000030( 92) 0 15 C 12 -0.000025( 14) 7 -0.000198( 54) 6 -0.000086( 93) 0 16 C 3 -0.000001( 15) 2 -0.000008( 55) 1 -0.000006( 94) 0 17 H 1 0.000016( 16) 2 -0.000028( 56) 3 -0.000020( 95) 0 18 H 2 0.000000( 17) 1 0.000006( 57) 6 0.000000( 96) 0 19 H 4 0.000000( 18) 3 0.000000( 58) 2 0.000004( 97) 0 20 H 5 -0.000012( 19) 4 -0.000007( 59) 3 0.000059( 98) 0 21 H 7 0.000015( 20) 6 0.000030( 60) 1 -0.000042( 99) 0 22 H 9 0.000017( 21) 8 0.000037( 61) 7 0.000022( 100) 0 23 H 9 0.000034( 22) 8 -0.000122( 62) 7 -0.000079( 101) 0 24 H 9 -0.000021( 23) 8 0.000010( 63) 7 0.000010( 102) 0 25 H 10 0.000015( 24) 8 -0.000010( 64) 7 -0.000011( 103) 0 26 H 10 -0.000012( 25) 8 -0.000020( 65) 7 -0.000011( 104) 0 27 H 10 0.000000( 26) 8 0.000010( 66) 7 0.000009( 105) 0 28 H 11 0.000000( 27) 8 -0.000006( 67) 7 0.000000( 106) 0 29 H 11 0.000014( 28) 8 0.000013( 68) 7 -0.000017( 107) 0 30 H 11 0.000009( 29) 8 -0.000005( 69) 7 -0.000005( 108) 0 31 H 13 0.000002( 30) 12 -0.000015( 70) 7 -0.000006( 109) 0 32 H 13 -0.000015( 31) 12 -0.000001( 71) 7 -0.000003( 110) 0 33 H 13 -0.000001( 32) 12 0.000023( 72) 7 -0.000012( 111) 0 34 H 14 -0.000004( 33) 12 0.000027( 73) 7 -0.000032( 112) 0 35 H 14 0.000011( 34) 12 -0.000014( 74) 7 0.000006( 113) 0 36 H 14 -0.000006( 35) 12 -0.000053( 75) 7 -0.000070( 114) 0 37 H 15 0.000003( 36) 12 0.000001( 76) 7 0.000021( 115) 0 38 H 15 0.000012( 37) 12 -0.000011( 77) 7 -0.000023( 116) 0 39 H 15 0.000036( 38) 12 -0.000034( 78) 7 -0.000002( 117) 0 40 H 16 0.000000( 39) 3 0.000001( 79) 2 0.000007( 118) 0 41 H 16 0.000001( 40) 3 0.000000( 80) 2 0.000004( 119) 0 42 H 16 0.000000( 41) 3 0.000001( 81) 2 0.000005( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.023553374 RMS 0.002150765 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 28 out of a maximum of 130 on scan point 5 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 2 3 4 6 5 7 8 10 9 11 13 12 15 17 16 14 18 20 19 22 21 23 24 25 26 27 28 Trust test= 7.02D-01 RLast= 5.77D-02 DXMaxT set to 5.00D-02 Eigenvalues --- 0.00012 0.00021 0.00123 0.00217 0.00352 Eigenvalues --- 0.00463 0.00603 0.01231 0.03053 0.03606 Eigenvalues --- 0.04122 0.06030 0.07604 0.07645 0.07742 Eigenvalues --- 0.07806 0.07859 0.08001 0.08104 0.08134 Eigenvalues --- 0.08183 0.08411 0.08576 0.08790 0.09192 Eigenvalues --- 0.09808 0.10388 0.12100 0.12316 0.15640 Eigenvalues --- 0.16759 0.17324 0.17778 0.18323 0.18479 Eigenvalues --- 0.18645 0.19087 0.19536 0.19818 0.20023 Eigenvalues --- 0.20347 0.20520 0.20941 0.21764 0.22226 Eigenvalues --- 0.23035 0.24106 0.24301 0.26034 0.28244 Eigenvalues --- 0.29720 0.30003 0.30184 0.30311 0.31073 Eigenvalues --- 0.31121 0.31384 0.31687 0.31914 0.32326 Eigenvalues --- 0.32470 0.32619 0.32847 0.33412 0.33630 Eigenvalues --- 0.33732 0.34019 0.34119 0.34377 0.34965 Eigenvalues --- 0.35113 0.35156 0.35669 0.36398 0.37335 Eigenvalues --- 0.37642 0.38278 0.38313 0.38348 0.38397 Eigenvalues --- 0.38413 0.38474 0.38511 0.38520 0.38561 Eigenvalues --- 0.38609 0.38750 0.38851 0.39037 0.39176 Eigenvalues --- 0.39292 0.39439 0.39503 0.39757 0.40310 Eigenvalues --- 0.40705 0.40933 0.41156 0.41247 0.41318 Eigenvalues --- 0.41621 0.43691 0.44552 0.44663 0.47254 Eigenvalues --- 0.48070 0.48411 0.49213 0.51829 0.56219 Eigenvalues --- 0.57999 0.59885 0.61782 0.73900 0.77533 Eigenvalues --- 0.81993 2.06677 3.45832 24.159151000.00000 RFO step: Lambda=-4.09872184D-06. Quartic linear search produced a step of 0.41895. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.594 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.58295 -0.00002 0.00001 -0.00002 -0.00001 2.58294 r2 2.53234 0.00000 -0.00001 0.00006 0.00005 2.53239 r3 2.54714 -0.00002 0.00000 -0.00005 -0.00005 2.54709 r4 2.57062 0.00002 0.00000 0.00007 0.00007 2.57069 r5 2.64476 0.00005 0.00000 0.00010 0.00010 2.64486 r6 2.87222 -0.00002 0.00003 0.00006 0.00010 2.87231 r7 3.65224 -0.00003 0.00006 -0.00001 0.00005 3.65229 r8 3.58318 0.00002 0.00026 0.00042 0.00069 3.58387 r9 3.55746 -0.00001 -0.00013 -0.00029 -0.00042 3.55704 r10 3.55911 0.00001 -0.00004 -0.00005 -0.00009 3.55902 r11 3.70538 -0.00001 -0.00013 -0.00026 -0.00039 3.70499 r12 3.55111 -0.00001 0.00002 -0.00004 -0.00002 3.55109 r13 3.57335 0.00002 0.00012 0.00040 0.00052 3.57388 r14 3.56016 -0.00003 -0.00003 -0.00009 -0.00011 3.56004 r15 2.82562 0.00000 0.00000 0.00000 0.00000 2.82562 r16 2.01064 0.00002 0.00001 0.00007 0.00008 2.01072 r17 2.01965 0.00000 0.00000 0.00001 0.00000 2.01966 r18 2.02101 0.00000 0.00000 -0.00001 0.00000 2.02100 r19 2.01483 -0.00001 -0.00001 0.00001 0.00000 2.01483 r20 2.07720 0.00002 0.00000 0.00000 0.00000 2.07720 r21 2.05602 0.00002 -0.00005 -0.00006 -0.00011 2.05592 r22 2.05223 0.00003 0.00011 0.00022 0.00034 2.05257 r23 2.05694 -0.00002 -0.00004 -0.00008 -0.00012 2.05682 r24 2.05656 0.00002 0.00003 0.00010 0.00013 2.05669 r25 2.05744 -0.00001 0.00002 0.00003 0.00005 2.05748 r26 2.04582 0.00000 -0.00005 -0.00012 -0.00017 2.04565 r27 2.05648 0.00000 0.00000 0.00000 -0.00001 2.05647 r28 2.05482 0.00001 -0.00003 -0.00002 -0.00005 2.05477 r29 2.05646 0.00001 0.00003 0.00005 0.00009 2.05655 r30 2.05821 0.00000 0.00000 0.00000 0.00000 2.05821 r31 2.05073 -0.00001 -0.00001 -0.00002 -0.00004 2.05069 r32 2.05158 0.00000 0.00003 0.00006 0.00009 2.05167 r33 2.05676 0.00000 -0.00001 -0.00005 -0.00005 2.05671 r34 2.05654 0.00001 -0.00001 -0.00001 -0.00002 2.05652 r35 2.05350 -0.00001 0.00002 0.00008 0.00011 2.05360 r36 2.05616 0.00000 0.00000 0.00001 0.00002 2.05618 r37 2.05350 0.00001 0.00002 0.00008 0.00011 2.05361 r38 2.05635 0.00004 -0.00003 -0.00007 -0.00010 2.05626 r39 2.03942 0.00000 0.00001 -0.00004 -0.00003 2.03939 r40 2.03649 0.00000 0.00000 0.00001 0.00001 2.03650 r41 2.03954 0.00000 -0.00001 0.00003 0.00003 2.03957 a1 2.12165 -0.00007 0.00000 0.00001 0.00001 2.12165 a2 2.08305 -0.00008 0.00000 0.00001 0.00001 2.08306 a3 2.11815 -0.00003 0.00000 0.00001 0.00002 2.11817 a4 2.11361 -0.00005 0.00000 -0.00005 -0.00005 2.11356 a5 2.15871 -0.00004 -0.00004 -0.00004 -0.00008 2.15864 a6 2.05941 -0.00012 -0.00005 -0.00037 -0.00042 2.05899 a7 1.92017 0.00000 0.00002 -0.00008 -0.00006 1.92010 a8 1.89690 0.00017 -0.00008 0.00055 0.00047 1.89738 a9 1.93550 -0.00023 -0.00004 -0.00032 -0.00036 1.93513 a10 1.92389 0.00010 0.00002 -0.00047 -0.00045 1.92344 a11 1.97172 0.00004 -0.00018 -0.00039 -0.00057 1.97116 a12 1.91586 0.00016 0.00009 0.00045 0.00054 1.91640 a13 1.89190 -0.00020 0.00002 -0.00026 -0.00025 1.89165 a14 2.11443 -0.00001 0.00003 -0.00014 -0.00011 2.11432 a15 2.05707 -0.00003 -0.00002 -0.00004 -0.00006 2.05701 a16 2.12027 0.00001 -0.00001 0.00002 0.00001 2.12028 a17 2.03571 0.00000 0.00000 0.00002 0.00002 2.03573 a18 2.06386 -0.00001 0.00000 0.00000 -0.00001 2.06385 a19 1.81473 0.00003 0.00007 0.00023 0.00030 1.81503 a20 1.89382 0.00004 0.00018 0.00056 0.00074 1.89456 a21 2.00246 -0.00012 -0.00100 -0.00167 -0.00268 1.99978 a22 1.95517 0.00001 0.00076 0.00079 0.00155 1.95672 a23 1.89578 -0.00001 -0.00011 -0.00050 -0.00061 1.89517 a24 1.95548 -0.00002 -0.00037 -0.00086 -0.00123 1.95426 a25 1.98848 0.00001 0.00043 0.00119 0.00163 1.99011 a26 1.92226 -0.00001 0.00007 0.00003 0.00010 1.92235 a27 1.95332 0.00001 0.00018 0.00019 0.00037 1.95369 a28 1.97209 0.00000 -0.00032 -0.00036 -0.00068 1.97141 a29 1.87932 -0.00002 0.00002 -0.00003 -0.00001 1.87931 a30 1.98501 0.00000 0.00011 0.00006 0.00017 1.98518 a31 1.96730 0.00002 -0.00014 -0.00006 -0.00020 1.96710 a32 1.89416 0.00003 -0.00002 0.00010 0.00008 1.89424 a33 1.96277 -0.00001 0.00032 0.00112 0.00144 1.96421 a34 1.99253 -0.00005 -0.00035 -0.00151 -0.00186 1.99066 a35 1.91714 0.00000 0.00006 0.00020 0.00027 1.91741 a36 1.97750 -0.00001 -0.00021 -0.00052 -0.00073 1.97677 a37 1.94204 -0.00003 0.00014 0.00032 0.00046 1.94251 a38 1.90275 0.00000 0.00002 -0.00007 -0.00005 1.90270 a39 1.89915 0.00000 0.00000 0.00001 0.00001 1.89916 a40 1.90284 0.00000 -0.00002 0.00006 0.00004 1.90289 d1 -0.00653 -0.00013 -0.00008 -0.00012 -0.00020 -0.00673 d2 0.01039 -0.00003 0.00003 0.00014 0.00017 0.01056 d3 -0.02083 -0.00012 0.00002 -0.00017 -0.00015 -0.02098 d4 3.06549 -0.00004 0.00005 0.00038 0.00043 3.06592 d6 5.44708 -0.00003 0.00244 0.00330 0.00574 5.45283 d7 3.43560 0.00006 0.00212 0.00313 0.00525 3.44085 d8 1.29417 -0.00002 0.00201 0.00276 0.00477 1.29894 d10 3.47657 -0.00002 -0.00213 -0.00647 -0.00860 3.46796 d11 1.39801 -0.00003 -0.00207 -0.00703 -0.00910 1.38891 d12 5.57325 -0.00009 -0.00187 -0.00618 -0.00805 5.56520 d13 3.14104 -0.00001 0.00024 -0.00133 -0.00109 3.13994 d14 3.14346 -0.00002 -0.00003 -0.00027 -0.00030 3.14315 d15 3.13033 0.00000 0.00001 -0.00013 -0.00011 3.13021 d16 3.16180 0.00000 0.00005 0.00022 0.00027 3.16207 d17 3.17054 0.00006 0.00006 0.00048 0.00054 3.17108 d18 4.23490 -0.00004 0.00020 0.00058 0.00078 4.23568 d19 3.61590 0.00002 0.01018 0.01391 0.02409 3.63999 d20 1.54105 -0.00008 0.01080 0.01428 0.02509 1.56614 d21 5.67092 0.00001 0.01078 0.01482 0.02560 5.69651 d22 2.83481 -0.00001 0.00657 0.01200 0.01857 2.85337 d23 0.77890 -0.00001 0.00685 0.01286 0.01971 0.79861 d24 4.91691 0.00001 0.00673 0.01247 0.01920 4.93611 d25 3.12457 0.00000 0.00206 0.00349 0.00555 3.13012 d26 1.04611 -0.00002 0.00188 0.00334 0.00521 1.05132 d27 5.21388 0.00000 0.00196 0.00340 0.00535 5.21924 d28 3.07705 -0.00001 0.00023 0.00135 0.00158 3.07863 d29 1.01033 0.00000 0.00014 0.00129 0.00143 1.01176 d30 5.13433 -0.00001 0.00014 0.00127 0.00140 5.13574 d31 2.77798 -0.00003 -0.00355 -0.01348 -0.01703 2.76095 d32 0.71996 0.00001 -0.00370 -0.01407 -0.01776 0.70220 d33 4.84359 -0.00007 -0.00384 -0.01441 -0.01826 4.82534 d34 3.20463 0.00002 -0.00059 -0.00213 -0.00272 3.20191 d35 1.11348 -0.00002 -0.00048 -0.00187 -0.00235 1.11113 d36 5.27343 0.00000 -0.00043 -0.00172 -0.00215 5.27128 d37 2.12631 0.00001 -0.00315 0.01436 0.01121 2.13752 d38 6.32334 0.00000 -0.00323 0.01470 0.01148 6.33482 d39 4.23551 0.00000 -0.00314 0.01430 0.01116 4.24667 d5 6.20387 0.00021 0.00032 0.00111 0.00142 6.20530 d9 2.35619 -0.02355 0.00000 0.00000 0.00000 2.35619 Item Value Threshold Converged? Maximum Force 0.000231 0.002500 YES RMS Force 0.000053 0.001667 YES Maximum Displacement 0.025597 0.010000 NO RMS Displacement 0.006280 0.006667 YES Predicted change in Energy=-1.837726D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.366835( 1) 3 3 N 2 1.340083( 2) 1 121.562( 42) 4 4 C 3 1.347863( 3) 2 119.350( 43) 1 -0.385( 82) 0 5 5 C 4 1.360351( 4) 3 121.362( 44) 2 0.605( 83) 0 6 6 C 1 1.399600( 5) 2 121.098( 45) 3 -1.202( 84) 0 7 7 C 6 1.519963( 6) 1 123.681( 46) 2 175.664( 85) 0 8 8 Si 7 1.932708( 7) 6 117.972( 47) 1 355.537( 86) 0 9 9 C 8 1.896501( 8) 7 110.014( 48) 6 312.424( 87) 0 10 10 C 8 1.882302( 9) 7 108.712( 49) 6 197.146( 88) 0 11 11 C 8 1.883355( 10) 7 110.875( 50) 6 74.424( 89) 0 12 12 Si 7 1.960595( 11) 6 110.205( 51) 1 135.000( 90) 0 13 13 C 12 1.879156( 12) 7 112.939( 52) 6 198.700( 91) 0 14 14 C 12 1.891214( 13) 7 109.802( 53) 6 79.578( 92) 0 15 15 C 12 1.883894( 14) 7 108.384( 54) 6 318.863( 93) 0 16 16 C 3 1.495255( 15) 2 121.142( 55) 1 179.906( 94) 0 17 17 H 1 1.064027( 16) 2 117.858( 56) 3 180.089( 95) 0 18 18 H 2 1.068757( 17) 1 121.483( 57) 6 179.348( 96) 0 19 19 H 4 1.069469( 18) 3 116.639( 58) 2 181.174( 97) 0 20 20 H 5 1.066205( 19) 4 118.250( 59) 3 181.690( 98) 0 21 21 H 7 1.099207( 20) 6 103.994( 60) 1 242.687( 99) 0 22 22 H 9 1.087943( 21) 8 108.550( 61) 7 208.556(100) 0 23 23 H 9 1.086171( 22) 8 114.579( 62) 7 89.733(101) 0 24 24 H 9 1.088423( 23) 8 112.112( 63) 7 326.386(102) 0 25 25 H 10 1.088353( 24) 8 108.585( 64) 7 163.486(103) 0 26 26 H 10 1.088774( 25) 8 111.971( 65) 7 45.757(104) 0 27 27 H 10 1.082512( 26) 8 114.025( 66) 7 282.818(105) 0 28 28 H 11 1.088237( 27) 8 110.143( 67) 7 179.342(106) 0 29 29 H 11 1.087335( 28) 8 111.938( 68) 7 60.236(107) 0 30 30 H 11 1.088279( 29) 8 112.954( 69) 7 299.040(108) 0 31 31 H 13 1.089157( 30) 12 107.677( 70) 7 176.393(109) 0 32 32 H 13 1.085180( 31) 12 113.742( 71) 7 57.970(110) 0 33 33 H 13 1.085698( 32) 12 112.707( 72) 7 294.256(111) 0 34 34 H 14 1.088365( 33) 12 108.532( 73) 7 158.191(112) 0 35 35 H 14 1.088263( 34) 12 112.541( 74) 7 40.233(113) 0 36 36 H 14 1.086721( 35) 12 114.057( 75) 7 276.471(114) 0 37 37 H 15 1.088084( 36) 12 109.860( 76) 7 183.456(115) 0 38 38 H 15 1.086724( 37) 12 113.261( 77) 7 63.663(116) 0 39 39 H 15 1.088124( 38) 12 111.297( 78) 7 302.022(117) 0 40 40 H 16 1.079198( 39) 3 109.017( 79) 2 122.471(118) 0 41 41 H 16 1.077667( 40) 3 108.814( 80) 2 362.958(119) 0 42 42 H 16 1.079294( 41) 3 109.027( 81) 2 243.316(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.366835 3 7 0 1.141854 0.000000 2.068257 4 6 0 2.319704 -0.007903 1.413017 5 6 0 2.373749 -0.003619 0.053747 6 6 0 1.198192 0.025138 -0.722901 7 6 0 1.270540 -0.068984 -2.238221 8 14 0 -0.375109 -0.364371 -3.207730 9 6 0 -1.355492 -1.776729 -2.407223 10 6 0 0.045085 -0.957225 -4.944112 11 6 0 -1.418498 1.202921 -3.252023 12 14 0 2.521989 1.266820 -2.940669 13 6 0 2.272859 1.612770 -4.770828 14 6 0 4.298240 0.650417 -2.736539 15 6 0 2.270183 2.874195 -1.990935 16 6 0 1.130890 0.002110 3.563470 17 1 0 -0.940713 0.001466 -0.497201 18 1 0 -0.911386 -0.008748 1.924993 19 1 0 3.203303 -0.027141 2.015220 20 1 0 3.331582 -0.037970 -0.413337 21 1 0 1.827981 -0.998660 -2.420481 22 1 0 -1.954921 -2.260759 -3.175352 23 1 0 -2.046266 -1.463275 -1.629827 24 1 0 -0.704145 -2.540618 -1.986646 25 1 0 -0.846667 -1.398404 -5.385307 26 1 0 0.809611 -1.732378 -4.936015 27 1 0 0.374566 -0.170537 -5.610743 28 1 0 -2.335966 1.026684 -3.810102 29 1 0 -0.898528 2.023435 -3.740578 30 1 0 -1.707905 1.548251 -2.261395 31 1 0 2.962594 2.406631 -5.054225 32 1 0 1.273756 1.956384 -5.018490 33 1 0 2.501574 0.754081 -5.394593 34 1 0 4.931498 1.178692 -3.446784 35 1 0 4.399139 -0.410995 -2.954579 36 1 0 4.721556 0.836767 -1.753158 37 1 0 2.911051 3.651137 -2.402731 38 1 0 2.507310 2.789696 -0.933768 39 1 0 1.243882 3.225971 -2.074446 40 1 0 1.675324 -0.858650 3.920336 41 1 0 0.109597 -0.049181 3.903609 42 1 0 1.587274 0.913874 3.917410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366835 0.000000 3 N 2.362524 1.340083 0.000000 4 C 2.716194 2.320177 1.347863 0.000000 5 C 2.374360 2.712729 2.361320 1.360351 0.000000 6 C 1.399600 2.409003 2.791840 2.412681 1.409235 7 C 2.574619 3.823017 4.308952 3.799475 2.544495 8 Si 3.250077 4.604359 5.501816 5.361006 4.280606 9 C 3.284638 4.386074 5.424337 5.588385 4.807029 10 C 5.036125 6.383288 7.161878 6.818225 5.595590 11 C 3.746306 4.979257 6.025595 6.099414 5.173489 12 Si 4.075880 5.149743 5.347799 4.540972 3.256151 13 C 5.525189 6.740758 7.117112 6.392864 5.089146 14 C 5.136785 5.977925 5.785489 4.644008 3.452119 15 C 4.168759 4.968838 5.100114 4.460474 3.531750 16 C 3.738614 2.470652 1.495255 2.457199 3.723290 17 H 1.064027 2.087959 3.304340 3.778802 3.359945 18 H 2.129859 1.068757 2.058251 3.271401 3.780701 19 H 3.784574 3.268377 2.062309 1.069469 2.129810 20 H 3.357340 3.777552 3.309783 2.088150 1.066205 21 H 3.193363 4.322338 4.649394 3.989875 2.722090 22 H 4.360688 5.437298 6.495882 6.663400 5.853130 23 H 2.997451 3.912590 5.097166 5.517128 4.949903 24 H 3.301109 4.265724 5.128810 5.207305 4.480290 25 H 5.627958 6.947216 7.839985 7.627359 6.473006 26 H 5.293473 6.586542 7.222974 6.750141 5.507528 27 H 5.625817 6.989706 7.719123 7.289939 6.009246 28 H 4.585597 5.771611 6.906839 7.072949 6.178371 29 H 4.346672 5.566624 6.480741 6.406472 5.404964 30 H 3.229231 4.298614 5.409630 5.669617 4.942477 31 H 6.333563 7.469863 7.735420 6.933145 5.678681 32 H 5.534901 6.798696 7.353014 6.805638 5.547899 33 H 5.994010 7.248685 7.623098 6.852537 5.502259 34 H 6.131012 6.991418 6.794586 5.643327 4.493735 35 H 5.315156 6.180288 6.000642 4.854114 3.649409 36 H 5.105569 5.720807 5.302609 4.062884 3.079505 37 H 5.251489 6.001221 6.037433 5.319605 4.436239 38 H 3.865350 4.400203 4.319610 3.656386 2.965743 39 H 4.032053 4.878170 5.251598 4.876241 4.029398 40 H 4.348911 3.172437 2.109992 2.725003 4.021118 41 H 3.905457 2.539617 2.106298 3.330064 4.466532 42 H 4.324431 3.140070 2.110197 2.767329 4.048238 6 7 8 9 10 6 C 0.000000 7 C 1.519963 0.000000 8 Si 2.966710 1.932708 0.000000 9 C 3.550347 3.137036 1.896501 0.000000 10 C 4.484787 3.100412 1.882302 3.011479 0.000000 11 C 3.825009 3.142684 1.883355 3.097736 3.109899 12 Si 2.865782 1.960595 3.335458 4.958085 3.885255 13 C 4.478972 3.201100 3.655693 5.499114 3.405565 14 C 3.749135 3.151639 4.805414 6.161507 5.054425 15 C 3.297606 3.118132 4.355052 5.911845 5.324669 16 C 4.286961 5.803807 6.946329 6.707872 8.630078 17 H 2.150911 2.815271 2.792976 2.642386 4.654665 18 H 3.385677 4.700721 5.172901 4.700115 6.999932 19 H 3.394188 4.672160 6.340186 6.587995 7.698811 20 H 2.156657 2.753009 4.653464 5.382149 5.672214 21 H 2.080042 1.099207 2.423982 3.277204 3.090169 22 H 4.602386 4.010696 2.468428 1.087943 2.971150 23 H 3.682987 3.649025 2.547574 1.086171 3.951496 24 H 3.434973 3.173585 2.517014 1.088423 3.437307 25 H 5.286393 4.019213 2.456305 3.044834 1.088353 26 H 4.581505 3.202722 2.502394 3.329329 1.088774 27 H 4.960610 3.490987 2.524690 3.979384 1.082512 28 H 4.798351 4.083893 2.478477 3.284589 3.300194 29 H 4.182797 3.367514 2.501901 4.053134 3.350109 30 H 3.623843 3.389265 2.515952 3.346782 4.067844 31 H 5.248332 4.113587 4.714685 6.569093 4.454156 32 H 4.710361 3.439771 3.373946 5.260018 3.162955 33 H 4.904577 3.486484 3.782673 5.496030 3.027514 34 H 4.763171 4.052152 5.531570 7.024346 5.539057 35 H 3.926406 3.227735 4.781182 5.939748 4.818132 36 H 3.759557 3.600720 5.434566 6.647456 5.938853 37 H 4.347825 4.069109 5.250826 6.903994 5.992443 38 H 3.066111 3.376870 4.840184 6.159915 6.015383 39 H 3.474779 3.299130 4.098294 5.647521 5.212602 40 H 4.750619 6.222157 7.433566 7.075784 9.013647 41 H 4.753437 6.250620 7.134804 6.705037 8.894430 42 H 4.740646 6.241644 7.500165 7.476644 9.187270 11 12 13 14 15 11 C 0.000000 12 Si 3.953284 0.000000 13 C 4.012588 1.879156 0.000000 14 C 5.766461 1.891214 3.027642 0.000000 15 C 4.241447 1.883894 3.052705 3.100666 0.000000 16 C 7.375111 6.770412 8.564977 7.081139 6.355964 17 H 3.043159 4.422891 5.584553 5.734318 4.560008 18 H 5.341048 6.090140 7.589647 7.021722 5.811044 19 H 7.114629 5.167143 7.043116 4.923129 5.033661 20 H 5.671085 2.957250 4.778448 2.608749 3.477943 21 H 4.009744 2.425828 3.541413 2.986893 3.921615 22 H 3.505810 5.704525 5.951797 6.911549 6.754413 23 H 3.183427 5.480937 6.163017 6.778293 6.129908 24 H 4.015664 5.080815 5.819351 5.980711 6.177933 25 H 3.412445 4.942419 4.379063 6.138705 6.284236 26 H 4.051701 3.988588 3.654914 4.762976 5.659266 27 H 3.265735 3.715738 2.736632 4.932568 5.095760 28 H 1.088237 4.940982 4.744234 6.731033 5.285762 29 H 1.087335 3.593362 3.359725 5.468059 3.718303 30 H 1.088279 4.293322 4.706155 6.091440 4.201960 31 H 4.887823 2.441397 1.089157 3.199985 3.175184 32 H 3.307014 2.520104 1.085180 4.007537 3.316826 33 H 4.489881 2.507003 1.085698 3.209985 4.016630 34 H 6.353028 2.463667 3.001645 1.088365 3.475173 35 H 6.044675 2.517727 3.451876 1.088263 4.031567 36 H 6.330949 2.536380 3.962906 1.086721 3.196385 37 H 5.045796 2.475018 3.189061 3.322655 1.088084 38 H 4.827435 2.519329 4.020342 3.321736 1.086724 39 H 3.545093 2.494428 3.306310 4.049808 1.088124 40 H 8.078647 7.232417 9.055456 7.312384 7.016488 41 H 7.423335 7.375340 9.093274 7.881989 6.925309 42 H 7.779394 6.930477 8.743223 7.189839 6.262408 16 17 18 19 20 16 C 0.000000 17 H 4.558573 0.000000 18 H 2.618323 2.422393 0.000000 19 H 2.587050 4.846230 4.115719 0.000000 20 H 4.545288 4.273301 4.844731 2.431967 0.000000 21 H 6.106975 3.516380 5.231367 4.744556 2.685586 22 H 7.749485 3.649489 5.672216 7.651036 6.365267 23 H 6.261949 2.156514 4.005039 6.550329 5.694962 24 H 6.374685 2.955774 4.664143 6.131937 5.002564 25 H 9.271072 5.085476 7.441493 8.546954 6.635437 26 H 8.680606 5.076704 7.280533 7.547004 5.448484 27 H 9.206955 5.282789 7.646383 8.134963 5.981183 28 H 8.212089 3.738063 5.999405 8.107307 6.692728 29 H 7.845598 3.822255 6.019022 7.359286 5.763137 30 H 6.661709 2.468504 4.537019 6.700094 5.597129 31 H 9.132444 6.464294 8.339740 7.480524 5.258333 32 H 8.802820 5.400707 7.539797 7.558479 5.423978 33 H 9.093467 6.033260 8.112124 7.483854 5.111670 34 H 8.060560 6.675984 8.025291 5.854416 3.638928 35 H 7.303223 5.892610 7.223137 5.126039 2.781499 36 H 6.469627 5.859731 6.780393 4.153566 2.119508 37 H 7.216642 5.638017 6.836298 5.756165 4.212368 38 H 5.467204 4.455748 5.262252 4.137090 2.990982 39 H 6.495548 4.202094 5.577105 5.580989 4.215576 40 H 1.079198 5.205582 3.375618 2.579843 4.711415 41 H 1.077667 4.524693 2.226873 3.624571 5.386775 42 H 1.079294 5.168365 3.326299 2.667467 4.764870 21 22 23 24 25 21 H 0.000000 22 H 4.058702 0.000000 23 H 3.981305 1.741543 0.000000 24 H 2.996249 1.748079 1.757634 0.000000 25 H 4.012945 2.618355 3.942953 3.588295 0.000000 26 H 2.811286 3.319903 4.377138 3.412256 1.748330 27 H 3.602217 3.965686 4.835214 4.462620 1.746393 28 H 4.834410 3.369775 3.322262 4.325907 3.252743 29 H 4.278967 4.448568 4.234349 4.893325 3.796947 30 H 4.360568 3.924906 3.095586 4.219226 4.379878 31 H 4.451961 7.035384 7.196620 6.879701 5.394290 32 H 3.973550 5.621904 5.848046 5.772971 3.985643 33 H 3.517268 5.820192 6.306583 5.722393 3.980452 34 H 3.927592 7.702353 7.679225 6.908382 6.617135 35 H 2.690997 6.621513 6.663746 5.613885 5.865313 36 H 3.490973 7.496175 7.149043 6.395270 7.013815 37 H 4.774303 7.695787 7.164466 7.181963 6.965204 38 H 4.125948 7.102344 6.269554 6.311438 6.971768 39 H 4.278833 6.445815 5.745588 6.087369 6.059458 40 H 6.344200 8.092797 6.709702 6.586602 9.656436 41 H 6.621818 7.698377 6.104615 6.447057 9.434978 42 H 6.624545 8.540065 7.044522 7.214014 9.889957 26 27 28 29 30 26 H 0.000000 27 H 1.756095 0.000000 28 H 4.332986 3.467367 0.000000 29 H 4.295689 3.151476 1.750592 0.000000 30 H 4.924836 4.302215 1.750710 1.751819 0.000000 31 H 4.666980 3.694508 5.614876 4.096434 5.509108 32 H 3.718764 2.383925 3.918499 2.521185 4.081475 33 H 3.042287 2.329335 5.097717 3.988449 5.307292 34 H 5.261377 5.221950 7.278127 5.898229 6.754509 35 H 4.307767 4.828065 6.939775 5.882985 6.450979 36 H 5.659894 5.898469 7.353618 6.078105 6.488642 37 H 6.309978 5.597347 6.033211 4.353406 5.077092 38 H 6.272904 5.931751 5.902443 4.479405 4.590405 39 H 5.741288 4.979696 4.545842 2.968503 3.400403 40 H 8.941354 9.644010 8.910926 8.580252 7.446691 41 H 9.025638 9.518815 8.163309 7.984087 6.622868 42 H 9.273109 9.666039 8.667121 8.127429 7.031236 31 32 33 34 35 31 H 0.000000 32 H 1.748191 0.000000 33 H 1.749088 1.759127 0.000000 34 H 2.822814 4.056370 3.143053 0.000000 35 H 3.796207 4.430828 3.303305 1.747219 0.000000 36 H 4.056533 4.878858 4.265584 1.740505 1.761895 37 H 2.929483 3.520670 4.184716 3.359350 4.361176 38 H 4.163194 4.347530 4.903338 3.845422 4.231680 39 H 3.536152 3.206265 4.326131 4.435445 4.894670 40 H 9.636486 9.380207 9.489547 8.308302 7.408375 41 H 9.716656 9.218536 9.634488 8.876186 8.097273 42 H 9.198372 9.001968 9.358145 8.092300 7.542287 36 37 38 39 40 36 H 0.000000 37 H 3.408892 0.000000 38 H 3.064019 1.750125 0.000000 39 H 4.231516 1.751568 1.757194 0.000000 40 H 6.659017 7.864246 6.129026 7.266889 0.000000 41 H 7.352149 7.830097 6.099875 6.910164 1.762675 42 H 6.479584 7.013499 5.281960 6.431644 1.774713 41 42 41 H 0.000000 42 H 1.763858 0.000000 Interatomic angles: C1-C2-N3=121.5617 C2-N3-C4=119.3505 N3-C4-C5=121.3621 C2-C1-C6=121.0981 C1-C6-C7=123.6807 C6-C7-Si8=117.9717 C7-Si8-C9=110.0137 C7-Si8-C10=108.7116 C9-Si8-C10=105.6771 C7-Si8-C11=110.8751 C9-Si8-C11=110.0767 C10-Si8-C11=111.3512 C6-C7-Si12=110.205 Si8-C7-Si12=117.8981 C7-Si12-C13=112.9389 C7-Si12-C14=109.8016 C13-Si12-C14=106.8365 C7-Si12-C15=108.3838 C13-Si12-C15=108.4328 C14-Si12-C15=110.4392 C2-N3-C16=121.1416 C4-N3-C16=119.5073 C2-C1-H17=117.858 C6-C1-H17=121.031 C1-C2-H18=121.4833 N3-C2-H18=116.9529 N3-C4-H19=116.6385 C5-C4-H19=121.9968 C4-C5-H20=118.2501 C6-C7-H21=103.9938 Si8-C7-H21=102.6719 Si12-C7-H21=101.1358 Si8-C9-H22=108.5501 Si8-C9-H23=114.5791 H22-C9-H23=106.4582 Si8-C9-H24=112.1117 H22-C9-H24=106.8755 H23-C9-H24=107.8522 Si8-C10-H25=108.5854 Si8-C10-H26=111.9706 H25-C10-H26=106.8436 Si8-C10-H27=114.0249 H25-C10-H27=107.1176 H26-C10-H27=107.9537 Si8-C11-H28=110.1428 Si8-C11-H29=111.9384 H28-C11-H29=107.1545 Si8-C11-H30=112.9536 H28-C11-H30=107.0976 H29-C11-H30=107.2604 Si12-C13-H31=107.6765 Si12-C13-H32=113.7424 H31-C13-H32=107.0296 Si12-C13-H33=112.7068 H31-C13-H33=107.0722 H32-C13-H33=108.2563 Si12-C14-H34=108.5322 Si12-C14-H35=112.5409 H34-C14-H35=106.7809 Si12-C14-H36=114.0565 H34-C14-H36=106.2985 H35-C14-H36=108.2061 Si12-C15-H37=109.8597 Si12-C15-H38=113.2606 H37-C15-H38=107.1676 Si12-C15-H39=111.2975 H37-C15-H39=107.1957 H38-C15-H39=107.7945 N3-C16-H40=109.0167 N3-C16-H41=108.8141 H40-C16-H41=109.6187 N3-C16-H42=109.0273 H40-C16-H42=110.6113 H41-C16-H42=109.7207 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.556639 -1.137478 0.334663 2 6 0 2.918291 -1.148101 0.453105 3 7 0 3.668683 -0.129099 0.012231 4 6 0 3.069771 0.929253 -0.569086 5 6 0 1.717780 0.990198 -0.706786 6 6 0 0.888787 -0.045759 -0.231910 7 6 0 -0.610519 -0.010635 -0.479162 8 14 0 -1.628804 -1.609989 -0.104299 9 6 0 -0.770680 -3.119475 -0.867052 10 6 0 -3.295536 -1.481298 -0.969460 11 6 0 -1.836603 -1.853662 1.751629 12 14 0 -1.353011 1.707479 0.104551 13 6 0 -3.213209 1.650956 0.364737 14 6 0 -1.023525 3.027323 -1.209276 15 6 0 -0.537740 2.183978 1.734686 16 6 0 5.157573 -0.149625 0.148500 17 1 0 1.018680 -1.976960 0.706177 18 1 0 3.433775 -1.973984 0.894054 19 1 0 3.711073 1.708828 -0.922299 20 1 0 1.298329 1.838013 -1.198785 21 1 0 -0.697781 0.080377 -1.571114 22 1 0 -1.527021 -3.865044 -1.103052 23 1 0 -0.050764 -3.606851 -0.215937 24 1 0 -0.265467 -2.875689 -1.799786 25 1 0 -3.742586 -2.472754 -1.010388 26 1 0 -3.195285 -1.137738 -1.997733 27 1 0 -4.003217 -0.833120 -0.468575 28 1 0 -2.420950 -2.750287 1.948766 29 1 0 -2.360784 -1.021028 2.214503 30 1 0 -0.888486 -1.968520 2.273390 31 1 0 -3.523353 2.622537 0.746973 32 1 0 -3.530647 0.908236 1.089455 33 1 0 -3.760441 1.481818 -0.557581 34 1 0 -1.741711 3.834272 -1.076685 35 1 0 -1.157280 2.650837 -2.221543 36 1 0 -0.038584 3.481762 -1.143417 37 1 0 -0.976748 3.105243 2.112136 38 1 0 0.532421 2.351194 1.646563 39 1 0 -0.693486 1.419185 2.492873 40 1 0 5.601683 -0.044041 -0.829399 41 1 0 5.454057 -1.091207 0.580804 42 1 0 5.463034 0.659708 0.793905 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5542838 0.3061422 0.2304761 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1420.3448929569 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.66330789 A.U. after 9 cycles Convg = 0.6916D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000659341 0.010582922 -0.000673048 2 6 -0.000016961 0.000001353 -0.000025050 3 7 0.000020292 -0.000007819 0.000007957 4 6 -0.000015162 -0.000003026 0.000015808 5 6 0.000002496 0.000018034 -0.000025708 6 6 -0.001270148 -0.013967366 0.000794309 7 6 0.006890130 -0.000959576 0.000485698 8 14 0.000043025 -0.000000239 -0.000033432 9 6 0.000000194 -0.000067364 -0.000053403 10 6 -0.000034902 -0.000021198 -0.000009810 11 6 0.000034800 0.000022118 0.000031180 12 14 -0.005015693 0.004396185 -0.000526632 13 6 -0.000007978 -0.000008874 0.000003453 14 6 0.000051110 0.000023431 -0.000018453 15 6 0.000012244 -0.000034580 0.000010394 16 6 0.000004423 0.000004348 -0.000002046 17 1 0.000006268 -0.000002380 0.000018645 18 1 0.000002400 -0.000001832 0.000001452 19 1 0.000000736 -0.000000943 0.000001374 20 1 -0.000011740 -0.000029677 0.000010318 21 1 0.000033483 0.000006622 -0.000020517 22 1 -0.000013966 -0.000008505 0.000006106 23 1 0.000012850 0.000032611 0.000013324 24 1 -0.000014067 0.000001999 -0.000003375 25 1 -0.000005349 -0.000009772 -0.000000081 26 1 0.000000426 0.000014704 0.000003283 27 1 -0.000000363 -0.000006128 0.000001194 28 1 0.000000678 0.000000046 -0.000000842 29 1 0.000011921 0.000019728 0.000002854 30 1 -0.000002637 -0.000000928 0.000008604 31 1 0.000001271 0.000004695 0.000007125 32 1 0.000014836 -0.000003729 0.000005640 33 1 0.000003646 0.000005946 -0.000009051 34 1 0.000007174 -0.000023814 -0.000003969 35 1 -0.000005521 -0.000011445 -0.000007762 36 1 -0.000017799 0.000038147 -0.000004319 37 1 -0.000008962 0.000005677 -0.000009897 38 1 -0.000007926 -0.000008837 0.000012541 39 1 -0.000046079 -0.000000756 -0.000014970 40 1 0.000001026 0.000000157 0.000000958 41 1 0.000001033 -0.000001055 -0.000000619 42 1 -0.000001866 0.000001120 0.000000767 ------------------------------------------------------------------- Cartesian Forces: Max 0.013967366 RMS 0.001789839 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000015( 1) 3 N 2 0.000006( 2) 1 -0.000034( 42) 4 C 3 -0.000021( 3) 2 -0.000041( 43) 1 -0.000112( 82) 0 5 C 4 0.000015( 4) 3 -0.000016( 44) 2 -0.000023( 83) 0 6 C 1 0.000035( 5) 2 -0.000032( 45) 3 -0.000121( 84) 0 7 C 6 0.000006( 6) 1 0.000037( 46) 2 -0.000049( 85) 0 8 Si 7 -0.000007( 7) 6 0.000013( 47) 1 0.000195( 86) 0 9 C 8 0.000023( 8) 7 0.000094( 48) 6 -0.000069( 87) 0 10 C 8 0.000003( 9) 7 0.000137( 49) 6 0.000069( 88) 0 11 C 8 0.000008( 10) 7 -0.000267( 50) 6 -0.000038( 89) 0 12 Si 7 -0.000019( 11) 6 0.000114( 51) 1 -0.023581( 90) 0 13 C 12 -0.000009( 12) 7 0.000054( 52) 6 -0.000009( 91) 0 14 C 12 0.000021( 13) 7 0.000145( 53) 6 -0.000018( 92) 0 15 C 12 -0.000027( 14) 7 -0.000221( 54) 6 -0.000120( 93) 0 16 C 3 -0.000001( 15) 2 0.000010( 55) 1 -0.000007( 94) 0 17 H 1 -0.000014( 16) 2 -0.000027( 56) 3 -0.000004( 95) 0 18 H 2 -0.000001( 17) 1 0.000005( 57) 6 0.000003( 96) 0 19 H 4 0.000001( 18) 3 -0.000001( 58) 2 0.000002( 97) 0 20 H 5 -0.000014( 19) 4 -0.000010( 59) 3 0.000053( 98) 0 21 H 7 0.000015( 20) 6 0.000039( 60) 1 -0.000064( 99) 0 22 H 9 0.000007( 21) 8 0.000030( 61) 7 -0.000012( 100) 0 23 H 9 0.000011( 22) 8 -0.000067( 62) 7 -0.000028( 101) 0 24 H 9 -0.000011( 23) 8 0.000019( 63) 7 -0.000004( 102) 0 25 H 10 0.000008( 24) 8 -0.000002( 64) 7 -0.000014( 103) 0 26 H 10 -0.000010( 25) 8 -0.000008( 65) 7 -0.000020( 104) 0 27 H 10 -0.000005( 26) 8 0.000007( 66) 7 0.000002( 105) 0 28 H 11 0.000000( 27) 8 -0.000001( 67) 7 -0.000002( 106) 0 29 H 11 0.000019( 28) 8 0.000006( 68) 7 -0.000024( 107) 0 30 H 11 0.000008( 29) 8 -0.000006( 69) 7 -0.000004( 108) 0 31 H 13 0.000002( 30) 12 -0.000015( 70) 7 -0.000008( 109) 0 32 H 13 -0.000016( 31) 12 -0.000004( 71) 7 0.000003( 110) 0 33 H 13 0.000001( 32) 12 0.000020( 72) 7 -0.000011( 111) 0 34 H 14 -0.000005( 33) 12 0.000034( 73) 7 -0.000036( 112) 0 35 H 14 0.000012( 34) 12 -0.000016( 74) 7 0.000008( 113) 0 36 H 14 -0.000004( 35) 12 -0.000063( 75) 7 -0.000054( 114) 0 37 H 15 0.000003( 36) 12 0.000000( 76) 7 0.000028( 115) 0 38 H 15 0.000011( 37) 12 -0.000010( 77) 7 -0.000023( 116) 0 39 H 15 0.000044( 38) 12 -0.000040( 78) 7 -0.000001( 117) 0 40 H 16 0.000001( 39) 3 0.000002( 79) 2 0.000002( 118) 0 41 H 16 -0.000001( 40) 3 -0.000001( 80) 2 0.000002( 119) 0 42 H 16 0.000000( 41) 3 0.000001( 81) 2 0.000004( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.023581331 RMS 0.002153297 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 29 out of a maximum of 130 on scan point 5 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 2 3 4 6 5 7 8 10 9 11 13 12 15 17 16 14 18 20 19 22 21 23 24 25 26 27 28 29 Trust test= 1.16D+00 RLast= 6.88D-02 DXMaxT set to 7.07D-02 Eigenvalues --- 0.00017 0.00020 0.00123 0.00214 0.00352 Eigenvalues --- 0.00463 0.00603 0.01229 0.03052 0.03606 Eigenvalues --- 0.04122 0.06021 0.07603 0.07644 0.07741 Eigenvalues --- 0.07806 0.07859 0.08001 0.08104 0.08134 Eigenvalues --- 0.08183 0.08411 0.08576 0.08790 0.09191 Eigenvalues --- 0.09806 0.10388 0.12100 0.12316 0.15640 Eigenvalues --- 0.16759 0.17323 0.17778 0.18323 0.18479 Eigenvalues --- 0.18645 0.19087 0.19536 0.19818 0.20023 Eigenvalues --- 0.20347 0.20520 0.20941 0.21764 0.22227 Eigenvalues --- 0.23035 0.24106 0.24301 0.26034 0.28244 Eigenvalues --- 0.29720 0.30003 0.30184 0.30311 0.31073 Eigenvalues --- 0.31121 0.31384 0.31687 0.31914 0.32326 Eigenvalues --- 0.32470 0.32619 0.32847 0.33412 0.33630 Eigenvalues --- 0.33732 0.34019 0.34119 0.34377 0.34965 Eigenvalues --- 0.35113 0.35156 0.35668 0.36398 0.37335 Eigenvalues --- 0.37642 0.38278 0.38313 0.38348 0.38397 Eigenvalues --- 0.38413 0.38474 0.38511 0.38520 0.38561 Eigenvalues --- 0.38609 0.38750 0.38851 0.39037 0.39176 Eigenvalues --- 0.39292 0.39439 0.39503 0.39757 0.40310 Eigenvalues --- 0.40705 0.40933 0.41156 0.41247 0.41318 Eigenvalues --- 0.41621 0.43691 0.44553 0.44664 0.47254 Eigenvalues --- 0.48071 0.48411 0.49213 0.51829 0.56219 Eigenvalues --- 0.57999 0.59887 0.61782 0.73912 0.77537 Eigenvalues --- 0.81999 2.06682 3.45836 24.159151000.00000 RFO step: Lambda=-2.81897133D-06. Quartic linear search produced a step of 0.76313. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.58294 -0.00001 -0.00001 0.00001 0.00001 2.58295 r2 2.53239 0.00001 0.00004 -0.00003 0.00000 2.53239 r3 2.54709 -0.00002 -0.00004 0.00001 -0.00002 2.54707 r4 2.57069 0.00001 0.00005 -0.00002 0.00003 2.57072 r5 2.64486 0.00004 0.00008 -0.00002 0.00006 2.64492 r6 2.87231 0.00001 0.00007 -0.00003 0.00005 2.87236 r7 3.65229 -0.00001 0.00004 0.00004 0.00008 3.65237 r8 3.58387 0.00002 0.00053 -0.00032 0.00021 3.58408 r9 3.55704 0.00000 -0.00032 0.00019 -0.00014 3.55690 r10 3.55902 0.00001 -0.00007 0.00002 -0.00004 3.55898 r11 3.70499 -0.00002 -0.00030 -0.00013 -0.00043 3.70455 r12 3.55109 -0.00001 -0.00002 -0.00008 -0.00010 3.55099 r13 3.57388 0.00002 0.00040 0.00024 0.00064 3.57452 r14 3.56004 -0.00003 -0.00009 -0.00002 -0.00011 3.55994 r15 2.82562 0.00000 0.00000 0.00000 0.00000 2.82562 r16 2.01072 -0.00001 0.00006 -0.00005 0.00001 2.01073 r17 2.01966 0.00000 0.00000 -0.00001 0.00000 2.01965 r18 2.02100 0.00000 0.00000 0.00001 0.00001 2.02101 r19 2.01483 -0.00001 0.00000 0.00001 0.00001 2.01484 r20 2.07720 0.00001 0.00000 0.00002 0.00002 2.07722 r21 2.05592 0.00001 -0.00008 0.00008 0.00000 2.05592 r22 2.05257 0.00001 0.00026 -0.00017 0.00008 2.05265 r23 2.05682 -0.00001 -0.00009 0.00003 -0.00006 2.05676 r24 2.05669 0.00001 0.00010 -0.00004 0.00006 2.05675 r25 2.05748 -0.00001 0.00004 -0.00004 0.00000 2.05748 r26 2.04565 -0.00001 -0.00013 0.00008 -0.00005 2.04560 r27 2.05647 0.00000 0.00000 -0.00001 -0.00002 2.05645 r28 2.05477 0.00002 -0.00004 0.00005 0.00001 2.05478 r29 2.05655 0.00001 0.00006 -0.00002 0.00005 2.05660 r30 2.05821 0.00000 0.00000 0.00001 0.00001 2.05822 r31 2.05069 -0.00002 -0.00003 0.00000 -0.00003 2.05066 r32 2.05167 0.00000 0.00007 0.00000 0.00007 2.05174 r33 2.05671 0.00000 -0.00004 -0.00005 -0.00009 2.05662 r34 2.05652 0.00001 -0.00001 0.00000 -0.00001 2.05651 r35 2.05360 0.00000 0.00008 0.00008 0.00016 2.05376 r36 2.05618 0.00000 0.00001 0.00001 0.00002 2.05620 r37 2.05361 0.00001 0.00008 0.00003 0.00011 2.05372 r38 2.05626 0.00004 -0.00008 0.00001 -0.00006 2.05619 r39 2.03939 0.00000 -0.00003 0.00003 0.00001 2.03940 r40 2.03650 0.00000 0.00001 -0.00001 -0.00001 2.03649 r41 2.03957 0.00000 0.00002 -0.00002 0.00000 2.03957 a1 2.12165 -0.00003 0.00001 0.00000 0.00001 2.12166 a2 2.08306 -0.00004 0.00001 -0.00001 -0.00001 2.08305 a3 2.11817 -0.00002 0.00001 0.00001 0.00002 2.11819 a4 2.11356 -0.00003 -0.00003 0.00003 0.00000 2.11356 a5 2.15864 0.00004 -0.00006 0.00022 0.00016 2.15880 a6 2.05899 0.00001 -0.00032 0.00068 0.00036 2.05936 a7 1.92010 0.00009 -0.00005 0.00071 0.00066 1.92076 a8 1.89738 0.00014 0.00036 0.00005 0.00041 1.89778 a9 1.93513 -0.00027 -0.00028 -0.00040 -0.00068 1.93445 a10 1.92344 0.00011 -0.00034 -0.00007 -0.00041 1.92303 a11 1.97116 0.00005 -0.00043 -0.00022 -0.00066 1.97050 a12 1.91640 0.00014 0.00041 0.00007 0.00048 1.91688 a13 1.89165 -0.00022 -0.00019 -0.00027 -0.00046 1.89119 a14 2.11432 0.00001 -0.00009 0.00015 0.00006 2.11438 a15 2.05701 -0.00003 -0.00005 -0.00002 -0.00007 2.05694 a16 2.12028 0.00001 0.00001 -0.00001 0.00000 2.12028 a17 2.03573 0.00000 0.00001 -0.00002 -0.00001 2.03572 a18 2.06385 -0.00001 -0.00001 -0.00002 -0.00002 2.06383 a19 1.81503 0.00004 0.00023 0.00004 0.00027 1.81530 a20 1.89456 0.00003 0.00056 -0.00048 0.00009 1.89464 a21 1.99978 -0.00007 -0.00204 0.00147 -0.00057 1.99921 a22 1.95672 0.00002 0.00118 -0.00088 0.00030 1.95702 a23 1.89517 0.00000 -0.00047 0.00023 -0.00023 1.89494 a24 1.95426 -0.00001 -0.00094 0.00030 -0.00064 1.95362 a25 1.99011 0.00001 0.00124 -0.00048 0.00076 1.99087 a26 1.92235 0.00000 0.00008 0.00011 0.00019 1.92254 a27 1.95369 0.00001 0.00028 -0.00024 0.00004 1.95373 a28 1.97141 -0.00001 -0.00052 0.00016 -0.00036 1.97105 a29 1.87931 -0.00002 -0.00001 -0.00006 -0.00007 1.87924 a30 1.98518 0.00000 0.00013 -0.00028 -0.00015 1.98503 a31 1.96710 0.00002 -0.00015 0.00036 0.00020 1.96731 a32 1.89424 0.00003 0.00006 0.00033 0.00039 1.89464 a33 1.96421 -0.00002 0.00110 0.00067 0.00177 1.96598 a34 1.99066 -0.00006 -0.00142 -0.00121 -0.00264 1.98803 a35 1.91741 0.00000 0.00021 0.00017 0.00038 1.91779 a36 1.97677 -0.00001 -0.00056 -0.00014 -0.00070 1.97607 a37 1.94251 -0.00004 0.00035 -0.00003 0.00033 1.94284 a38 1.90270 0.00000 -0.00004 0.00005 0.00001 1.90271 a39 1.89916 0.00000 0.00001 -0.00001 0.00000 1.89916 a40 1.90289 0.00000 0.00003 -0.00004 -0.00001 1.90288 d1 -0.00673 -0.00011 -0.00015 -0.00014 -0.00029 -0.00702 d2 0.01056 -0.00002 0.00013 0.00012 0.00025 0.01081 d3 -0.02098 -0.00012 -0.00011 -0.00005 -0.00016 -0.02114 d4 3.06592 -0.00005 0.00033 -0.00035 -0.00002 3.06590 d6 5.45283 -0.00007 0.00438 -0.00199 0.00240 5.45522 d7 3.44085 0.00007 0.00401 -0.00136 0.00265 3.44350 d8 1.29894 -0.00004 0.00364 -0.00118 0.00246 1.30140 d10 3.46796 -0.00001 -0.00657 -0.00198 -0.00854 3.45942 d11 1.38891 -0.00002 -0.00695 -0.00261 -0.00955 1.37935 d12 5.56520 -0.00012 -0.00614 -0.00229 -0.00844 5.55677 d13 3.13994 -0.00001 -0.00083 0.00072 -0.00011 3.13983 d14 3.14315 0.00000 -0.00023 0.00026 0.00003 3.14318 d15 3.13021 0.00000 -0.00009 -0.00006 -0.00015 3.13007 d16 3.16207 0.00000 0.00021 0.00019 0.00040 3.16247 d17 3.17108 0.00005 0.00041 0.00026 0.00067 3.17176 d18 4.23568 -0.00006 0.00059 -0.00004 0.00055 4.23623 d19 3.63999 -0.00001 0.01838 -0.01479 0.00359 3.64359 d20 1.56614 -0.00003 0.01915 -0.01548 0.00367 1.56981 d21 5.69651 0.00000 0.01953 -0.01562 0.00392 5.70043 d22 2.85337 -0.00001 0.01417 -0.00640 0.00776 2.86114 d23 0.79861 -0.00002 0.01504 -0.00680 0.00824 0.80685 d24 4.93611 0.00000 0.01465 -0.00643 0.00822 4.94432 d25 3.13012 0.00000 0.00424 -0.00162 0.00262 3.13273 d26 1.05132 -0.00002 0.00398 -0.00155 0.00243 1.05375 d27 5.21924 0.00000 0.00409 -0.00143 0.00265 5.22189 d28 3.07863 -0.00001 0.00121 0.00188 0.00308 3.08172 d29 1.01176 0.00000 0.00109 0.00214 0.00324 1.01500 d30 5.13574 -0.00001 0.00107 0.00215 0.00323 5.13897 d31 2.76095 -0.00004 -0.01300 -0.00846 -0.02146 2.73949 d32 0.70220 0.00001 -0.01356 -0.00898 -0.02254 0.67966 d33 4.82534 -0.00005 -0.01393 -0.00893 -0.02286 4.80247 d34 3.20191 0.00003 -0.00208 -0.00001 -0.00209 3.19982 d35 1.11113 -0.00002 -0.00179 -0.00007 -0.00186 1.10927 d36 5.27128 0.00000 -0.00164 0.00008 -0.00156 5.26972 d37 2.13752 0.00000 0.00856 -0.00930 -0.00074 2.13678 d38 6.33482 0.00000 0.00876 -0.00951 -0.00075 6.33407 d39 4.24667 0.00000 0.00852 -0.00923 -0.00071 4.24596 d5 6.20530 0.00019 0.00109 0.00023 0.00131 6.20661 d9 2.35619 -0.02358 0.00000 0.00000 0.00000 2.35619 Item Value Threshold Converged? Maximum Force 0.000267 0.002500 YES RMS Force 0.000052 0.001667 YES Maximum Displacement 0.022862 0.010000 NO RMS Displacement 0.004147 0.006667 YES Predicted change in Energy=-1.703647D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.366838( 1) 3 3 N 2 1.340085( 2) 1 121.562( 42) 4 4 C 3 1.347852( 3) 2 119.350( 43) 1 -0.402( 82) 0 5 5 C 4 1.360367( 4) 3 121.363( 44) 2 0.619( 83) 0 6 6 C 1 1.399630( 5) 2 121.098( 45) 3 -1.211( 84) 0 7 7 C 6 1.519987( 6) 1 123.690( 46) 2 175.663( 85) 0 8 8 Si 7 1.932749( 7) 6 117.992( 47) 1 355.613( 86) 0 9 9 C 8 1.896612( 8) 7 110.052( 48) 6 312.561( 87) 0 10 10 C 8 1.882229( 9) 7 108.735( 49) 6 197.298( 88) 0 11 11 C 8 1.883331( 10) 7 110.836( 50) 6 74.564( 89) 0 12 12 Si 7 1.960366( 11) 6 110.181( 51) 1 135.000( 90) 0 13 13 C 12 1.879105( 12) 7 112.901( 52) 6 198.210( 91) 0 14 14 C 12 1.891555( 13) 7 109.829( 53) 6 79.031( 92) 0 15 15 C 12 1.883837( 14) 7 108.357( 54) 6 318.379( 93) 0 16 16 C 3 1.495254( 15) 2 121.145( 55) 1 179.899( 94) 0 17 17 H 1 1.064031( 16) 2 117.854( 56) 3 180.091( 95) 0 18 18 H 2 1.068755( 17) 1 121.483( 57) 6 179.340( 96) 0 19 19 H 4 1.069473( 18) 3 116.638( 58) 2 181.196( 97) 0 20 20 H 5 1.066210( 19) 4 118.249( 59) 3 181.728( 98) 0 21 21 H 7 1.099218( 20) 6 104.009( 60) 1 242.718( 99) 0 22 22 H 9 1.087945( 21) 8 108.555( 61) 7 208.762(100) 0 23 23 H 9 1.086216( 22) 8 114.546( 62) 7 89.943(101) 0 24 24 H 9 1.088388( 23) 8 112.129( 63) 7 326.611(102) 0 25 25 H 10 1.088384( 24) 8 108.572( 64) 7 163.931(103) 0 26 26 H 10 1.088772( 25) 8 111.934( 65) 7 46.229(104) 0 27 27 H 10 1.082484( 26) 8 114.068( 66) 7 283.289(105) 0 28 28 H 11 1.088227( 27) 8 110.153( 67) 7 179.492(106) 0 29 29 H 11 1.087341( 28) 8 111.941( 68) 7 60.376(107) 0 30 30 H 11 1.088305( 29) 8 112.933( 69) 7 299.192(108) 0 31 31 H 13 1.089161( 30) 12 107.673( 70) 7 176.569(109) 0 32 32 H 13 1.085165( 31) 12 113.734( 71) 7 58.155(110) 0 33 33 H 13 1.085734( 32) 12 112.718( 72) 7 294.441(111) 0 34 34 H 14 1.088318( 33) 12 108.555( 73) 7 156.961(112) 0 35 35 H 14 1.088257( 34) 12 112.642( 74) 7 38.941(113) 0 36 36 H 14 1.086805( 35) 12 113.906( 75) 7 275.161(114) 0 37 37 H 15 1.088092( 36) 12 109.881( 76) 7 183.336(115) 0 38 38 H 15 1.086784( 37) 12 113.221( 77) 7 63.557(116) 0 39 39 H 15 1.088091( 38) 12 111.316( 78) 7 301.933(117) 0 40 40 H 16 1.079201( 39) 3 109.017( 79) 2 122.429(118) 0 41 41 H 16 1.077664( 40) 3 108.814( 80) 2 362.916(119) 0 42 42 H 16 1.079294( 41) 3 109.027( 81) 2 243.276(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.366838 3 7 0 1.141848 0.000000 2.068273 4 6 0 2.319688 -0.008246 1.413041 5 6 0 2.373769 -0.004023 0.053756 6 6 0 1.198215 0.025333 -0.722913 7 6 0 1.270834 -0.068788 -2.238244 8 14 0 -0.374586 -0.362265 -3.208801 9 6 0 -1.359952 -1.770756 -2.407337 10 6 0 0.045145 -0.959888 -4.943581 11 6 0 -1.413354 1.207963 -3.256558 12 14 0 2.522157 1.267340 -2.939661 13 6 0 2.282463 1.602225 -4.773082 14 6 0 4.299792 0.659284 -2.719979 15 6 0 2.258686 2.878261 -1.999259 16 6 0 1.130958 0.002252 3.563485 17 1 0 -0.940754 0.001490 -0.497134 18 1 0 -0.911386 -0.008763 1.924992 19 1 0 3.203275 -0.027851 2.015257 20 1 0 3.331595 -0.039283 -0.413287 21 1 0 1.827952 -0.998630 -2.420705 22 1 0 -1.956850 -2.256823 -3.176152 23 1 0 -2.053426 -1.453173 -1.633968 24 1 0 -0.711512 -2.533919 -1.981078 25 1 0 -0.849646 -1.392527 -5.387147 26 1 0 0.801752 -1.742729 -4.932102 27 1 0 0.384805 -0.177370 -5.609964 28 1 0 -2.332165 1.032910 -3.812779 29 1 0 -0.891583 2.025476 -3.748225 30 1 0 -1.700140 1.556976 -2.266432 31 1 0 2.973381 2.394679 -5.057549 32 1 0 1.284543 1.944054 -5.027826 33 1 0 2.514596 0.739964 -5.390689 34 1 0 4.932351 1.169778 -3.443652 35 1 0 4.404107 -0.407342 -2.909009 36 1 0 4.721037 0.874276 -1.741472 37 1 0 2.900798 3.655236 -2.409072 38 1 0 2.487853 2.798416 -0.939917 39 1 0 1.232203 3.227074 -2.092015 40 1 0 1.674722 -0.858908 3.920418 41 1 0 0.109642 -0.048183 3.903673 42 1 0 1.588063 0.913699 3.917314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366838 0.000000 3 N 2.362534 1.340085 0.000000 4 C 2.716194 2.320163 1.347852 0.000000 5 C 2.374381 2.712744 2.361339 1.360367 0.000000 6 C 1.399630 2.409029 2.791869 2.412702 1.409257 7 C 2.574779 3.823136 4.308997 3.799427 2.544391 8 Si 3.250839 4.605217 5.502574 5.361518 4.280897 9 C 3.283340 4.385140 5.424543 5.589409 4.808223 10 C 5.036111 6.383166 7.161720 6.818051 5.595494 11 C 3.749922 4.983226 6.028437 6.100814 5.173915 12 Si 4.075418 5.149113 5.347037 4.540279 3.255600 13 C 5.528027 6.743544 7.118445 6.392428 5.087902 14 C 5.130415 5.968664 5.773614 4.631228 3.441388 15 C 4.169303 4.971585 5.106518 4.469837 3.540576 16 C 3.738650 2.470694 1.495254 2.457153 3.723280 17 H 1.064031 2.087921 3.304322 3.778803 3.359997 18 H 2.129858 1.068755 2.058246 3.271381 3.780713 19 H 3.784575 3.268363 2.062297 1.069473 2.129820 20 H 3.357361 3.777554 3.309784 2.088155 1.066210 21 H 3.193507 4.322518 4.649615 3.990022 2.722154 22 H 4.360098 5.437028 6.496089 6.663751 5.853348 23 H 2.999687 3.915752 5.101772 5.522338 4.954646 24 H 3.294187 4.258584 5.123761 5.204541 4.478827 25 H 5.628711 6.948191 7.841458 7.629121 6.474703 26 H 5.292026 6.584569 7.222050 6.750807 5.509366 27 H 5.625943 6.989657 7.717506 7.286630 6.005311 28 H 4.587284 5.773589 6.908143 7.073397 6.178280 29 H 4.352777 5.573271 6.486066 6.409912 5.407075 30 H 3.232857 4.302941 5.412091 5.669874 4.941329 31 H 6.336741 7.473168 7.737334 6.933246 5.677918 32 H 5.541519 6.805963 7.358962 6.809388 5.550126 33 H 5.994187 7.248098 7.620243 6.847522 5.496848 34 H 6.128231 6.988368 6.790995 5.639257 4.489545 35 H 5.293810 6.151826 5.965031 4.814997 3.614266 36 H 5.107374 5.719628 5.299916 4.061561 3.082843 37 H 5.251572 6.002739 6.041628 5.326100 4.442236 38 H 3.860569 4.397916 4.323432 3.666340 2.975579 39 H 4.038423 4.888353 5.265944 4.892376 4.043204 40 H 4.348803 3.172252 2.110004 2.725169 4.021264 41 H 3.905509 2.539660 2.106292 3.330037 4.466551 42 H 4.324597 3.140337 2.110191 2.767063 4.048039 6 7 8 9 10 6 C 0.000000 7 C 1.519987 0.000000 8 Si 2.967082 1.932749 0.000000 9 C 3.550696 3.137886 1.896612 0.000000 10 C 4.484894 3.100842 1.882229 3.010703 0.000000 11 C 3.825998 3.141961 1.883331 3.097869 3.110120 12 Si 2.865201 1.960366 3.334542 4.958243 3.887394 13 C 4.479515 3.200169 3.655968 5.499176 3.405743 14 C 3.742987 3.152261 4.809607 6.167297 5.066374 15 C 3.300433 3.117381 4.347197 5.905458 5.319792 16 C 4.286988 5.803850 6.947187 6.708123 8.629883 17 H 2.150984 2.815586 2.793922 2.639216 4.654797 18 H 3.385702 4.700874 5.173872 4.698394 6.999777 19 H 3.394211 4.672074 6.340639 6.589393 7.698565 20 H 2.156700 2.752830 4.653493 5.383758 5.672022 21 H 2.080281 1.099218 2.424300 3.280106 3.089466 22 H 4.602288 4.010625 2.468598 1.087945 2.968809 23 H 3.686350 3.651353 2.547289 1.086216 3.949793 24 H 3.432173 3.173753 2.517321 1.088388 3.438972 25 H 5.287641 4.020487 2.456077 3.046758 1.088384 26 H 4.582630 3.206086 2.501842 3.323881 1.088772 27 H 4.958427 3.487884 2.525162 3.979934 1.082484 28 H 4.798548 4.083442 2.478592 3.283444 3.301751 29 H 4.185731 3.367794 2.501914 4.053237 3.349438 30 H 3.623374 3.386826 2.515679 3.348042 4.067893 31 H 5.249199 4.112884 4.714604 6.569037 4.454287 32 H 4.713939 3.439983 3.373525 5.259290 3.158494 33 H 4.902213 3.484098 3.784563 5.496929 3.031104 34 H 4.759827 4.048921 5.528643 7.022376 5.538054 35 H 3.904353 3.222103 4.788300 5.944322 4.842039 36 H 3.764099 3.611101 5.444948 6.664683 5.956645 37 H 4.349496 4.068700 5.244809 6.898941 5.989813 38 H 3.065982 3.374559 4.830249 6.151119 6.010075 39 H 3.482347 3.299330 4.088072 5.638883 5.202998 40 H 4.750733 6.222261 7.434519 7.076807 9.013112 41 H 4.753492 6.250754 7.135854 6.704910 8.894339 42 H 4.740557 6.241538 7.500773 7.476517 9.187294 11 12 13 14 15 11 C 0.000000 12 Si 3.948696 0.000000 13 C 4.014268 1.879105 0.000000 14 C 5.764461 1.891555 3.028860 0.000000 15 C 4.225467 1.883837 3.053347 3.099906 0.000000 16 C 7.378364 6.769549 8.566460 7.067894 6.362965 17 H 3.048499 4.422676 5.588847 5.730363 4.557259 18 H 5.346106 6.089540 7.593428 7.012733 5.812401 19 H 7.115654 5.166493 7.041775 4.908866 5.045203 20 H 5.670481 2.957198 4.775254 2.597351 3.489772 21 H 4.009210 2.426078 3.536199 2.991361 3.923447 22 H 3.508075 5.704135 5.950984 6.917900 6.747215 23 H 3.181844 5.481057 6.163556 6.782719 6.122832 24 H 4.015110 5.081838 5.819525 5.987963 6.173662 25 H 3.408772 4.943090 4.376725 6.151457 6.275281 26 H 4.052249 3.998766 3.661490 4.785336 5.663724 27 H 3.269716 3.712948 2.732844 4.937522 5.087780 28 H 1.088227 4.937786 4.747746 6.731765 5.269733 29 H 1.087341 3.589174 3.362148 5.465726 3.702745 30 H 1.088305 4.285432 4.706004 6.083646 4.182043 31 H 4.888283 2.441300 1.089161 3.199249 3.177701 32 H 3.310268 2.519933 1.085165 4.008555 3.315707 33 H 4.494701 2.507134 1.085734 3.213429 4.017413 34 H 6.348578 2.464257 2.996048 1.088318 3.486212 35 H 6.047550 2.519372 3.466195 1.088257 4.028109 36 H 6.327526 2.534803 3.958183 1.086805 3.185213 37 H 5.031828 2.475266 3.191510 3.321081 1.088092 38 H 4.807888 2.518799 4.020723 3.320788 1.086784 39 H 3.525896 2.494603 3.306252 4.049443 1.088091 40 H 8.081902 7.231857 9.055577 7.300053 7.024957 41 H 7.427403 7.374418 9.095663 7.869602 6.930157 42 H 7.782000 6.929336 8.745241 7.174389 6.270173 16 17 18 19 20 16 C 0.000000 17 H 4.558577 0.000000 18 H 2.618387 2.422326 0.000000 19 H 2.586970 4.846230 4.115695 0.000000 20 H 4.545244 4.273366 4.844726 2.431958 0.000000 21 H 6.107218 3.516547 5.231529 4.744648 2.685334 22 H 7.749883 3.648228 5.671723 7.651531 6.365419 23 H 6.266745 2.155569 4.007091 6.556012 5.699790 24 H 6.369383 2.946683 4.655507 6.129978 5.002789 25 H 9.272650 5.085648 7.442177 8.548924 6.637269 26 H 8.679190 5.074206 7.277445 7.548106 5.451745 27 H 9.205498 5.284896 7.647490 8.130813 5.975625 28 H 8.213693 3.740769 6.002142 8.107547 6.692109 29 H 7.851447 3.829952 6.026932 7.362184 5.763704 30 H 6.664849 2.475200 4.543314 6.699852 5.594690 31 H 9.134575 6.468786 8.344089 7.479712 5.255631 32 H 8.809359 5.408574 7.548329 7.561412 5.423838 33 H 9.090430 6.035865 8.112776 7.477423 5.103847 34 H 8.056903 6.673847 8.022503 5.850103 3.634194 35 H 7.264603 5.878080 7.195894 5.082755 2.741236 36 H 6.464647 5.862253 6.778414 4.150957 2.128195 37 H 7.221362 5.635857 6.836793 5.764660 4.221163 38 H 5.471776 4.446819 5.257641 4.151225 3.006955 39 H 6.511099 4.203543 5.585871 5.599049 4.230209 40 H 1.079201 5.205359 3.375266 2.580072 4.711476 41 H 1.077664 4.524699 2.226933 3.624513 5.386762 42 H 1.079294 5.168597 3.326789 2.667067 4.764681 21 22 23 24 25 21 H 0.000000 22 H 4.059369 0.000000 23 H 3.986309 1.741697 0.000000 24 H 2.999878 1.748099 1.757620 0.000000 25 H 4.015528 2.619429 3.941969 3.594881 0.000000 26 H 2.813162 3.310217 4.371907 3.409471 1.748377 27 H 3.595624 3.966221 4.835410 4.463637 1.746460 28 H 4.834418 3.371720 3.317457 4.324802 3.249499 29 H 4.278248 4.449736 4.233316 4.893191 3.790853 30 H 4.359170 3.929192 3.096097 4.218321 4.377416 31 H 4.447415 7.034437 7.196920 6.879985 5.391391 32 H 3.968848 5.619848 5.848201 5.772275 3.977015 33 H 3.509273 5.820545 6.307902 5.722896 3.983172 34 H 3.922462 7.698976 7.678275 6.907220 6.616197 35 H 2.687869 6.629760 6.664775 5.617202 5.891832 36 H 3.512702 7.513738 7.163932 6.417616 7.032912 37 H 4.775940 7.690097 7.158280 7.178970 6.958066 38 H 4.128652 7.093066 6.259468 6.305058 6.962813 39 H 4.280132 6.435723 5.736713 6.081067 6.044229 40 H 6.344513 8.093441 6.715910 6.582357 9.658569 41 H 6.622213 7.698857 6.108873 6.440766 9.436463 42 H 6.624578 8.540250 7.048352 7.208685 9.891112 26 27 28 29 30 26 H 0.000000 27 H 1.756044 0.000000 28 H 4.333416 3.475137 0.000000 29 H 4.297478 3.154009 1.750608 0.000000 30 H 4.924765 4.305132 1.750797 1.751848 0.000000 31 H 4.674383 3.690708 5.617178 4.097389 5.507621 32 H 3.719492 2.376732 3.922640 2.525774 4.084540 33 H 3.050886 2.329291 5.105557 3.994032 5.309661 34 H 5.268778 5.214201 7.275176 5.894336 6.747275 35 H 4.342019 4.847973 6.947553 5.887888 6.444633 36 H 5.691188 5.905429 7.352763 6.070735 6.478671 37 H 6.317412 5.591494 6.019210 4.339540 5.058822 38 H 6.277139 5.923467 5.882425 4.461460 4.565097 39 H 5.740237 4.968328 4.525494 2.949125 3.379095 40 H 8.939257 9.641398 8.912713 8.585667 7.450053 41 H 9.023381 9.518492 8.165464 7.990873 6.627370 42 H 9.272920 9.664744 8.668145 8.132969 7.033121 31 32 33 34 35 31 H 0.000000 32 H 1.748176 0.000000 33 H 1.749156 1.759128 0.000000 34 H 2.818263 4.051618 3.133884 0.000000 35 H 3.809793 4.444111 3.323447 1.747052 0.000000 36 H 4.045032 4.873810 4.266521 1.740515 1.762422 37 H 2.934059 3.521121 4.187840 3.372694 4.360552 38 H 4.165770 4.346135 4.903806 3.859628 4.222113 39 H 3.538217 3.204351 4.325679 4.444152 4.892590 40 H 9.637232 9.385089 9.484645 8.304050 7.368482 41 H 9.719675 9.226108 9.632764 8.872719 8.061269 42 H 9.201118 9.009399 9.355617 8.089108 7.501595 36 37 38 39 40 36 H 0.000000 37 H 3.390087 0.000000 38 H 3.054818 1.750166 0.000000 39 H 4.222618 1.751588 1.757196 0.000000 40 H 6.658901 7.870400 6.136779 7.282885 0.000000 41 H 7.347350 7.833046 6.100769 6.923563 1.762677 42 H 6.468302 7.018722 5.287199 6.449060 1.774726 41 42 41 H 0.000000 42 H 1.763841 0.000000 Interatomic angles: C1-C2-N3=121.5623 C2-N3-C4=119.35 N3-C4-C5=121.3634 C2-C1-C6=121.098 C1-C6-C7=123.6901 C6-C7-Si8=117.9924 C7-Si8-C9=110.0516 C7-Si8-C10=108.7351 C9-Si8-C10=105.6367 C7-Si8-C11=110.8361 C9-Si8-C11=110.0799 C10-Si8-C11=111.3674 C6-C7-Si12=110.1815 Si8-C7-Si12=117.8551 C7-Si12-C13=112.9013 C7-Si12-C14=109.8292 C13-Si12-C14=106.8866 C7-Si12-C15=108.3575 C13-Si12-C15=108.4708 C14-Si12-C15=110.3863 C2-N3-C16=121.145 C4-N3-C16=119.5044 C2-C1-H17=117.8538 C6-C1-H17=121.0351 C1-C2-H18=121.4831 N3-C2-H18=116.9525 N3-C4-H19=116.638 C5-C4-H19=121.996 C4-C5-H20=118.2489 C6-C7-H21=104.0093 Si8-C7-H21=102.6903 Si12-C7-H21=101.1654 Si8-C9-H22=108.555 Si8-C9-H23=114.5464 H22-C9-H23=106.4686 Si8-C9-H24=112.129 H22-C9-H24=106.8796 H23-C9-H24=107.8502 Si8-C10-H25=108.5722 Si8-C10-H26=111.9341 H25-C10-H26=106.8458 Si8-C10-H27=114.0685 H25-C10-H27=107.1235 H26-C10-H27=107.9513 Si8-C11-H28=110.1534 Si8-C11-H29=111.9408 H28-C11-H29=107.1563 Si8-C11-H30=112.933 H28-C11-H30=107.1042 H29-C11-H30=107.2607 Si12-C13-H31=107.6727 Si12-C13-H32=113.7336 H31-C13-H32=107.029 Si12-C13-H33=112.7184 H31-C13-H33=107.0753 H32-C13-H33=108.2549 Si12-C14-H34=108.5547 Si12-C14-H35=112.6424 H34-C14-H35=106.7699 Si12-C14-H36=113.9055 H34-C14-H36=106.2967 H35-C14-H36=108.2477 Si12-C15-H37=109.8813 Si12-C15-H38=113.2207 H37-C15-H38=107.1664 Si12-C15-H39=111.3163 H37-C15-H39=107.1992 H38-C15-H39=107.7928 N3-C16-H40=109.0175 N3-C16-H41=108.8138 H40-C16-H41=109.619 N3-C16-H42=109.0269 H40-C16-H42=110.6124 H41-C16-H42=109.7193 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.556039 -1.138697 0.333869 2 6 0 2.917662 -1.149884 0.452635 3 7 0 3.668566 -0.131044 0.012255 4 6 0 3.070238 0.927557 -0.569184 5 6 0 1.718295 0.989074 -0.707261 6 6 0 0.888721 -0.046440 -0.232367 7 6 0 -0.610511 -0.010415 -0.480087 8 14 0 -1.630681 -1.608432 -0.104441 9 6 0 -0.772521 -3.120790 -0.861720 10 6 0 -3.295226 -1.481365 -0.973885 11 6 0 -1.842478 -1.847120 1.751659 12 14 0 -1.351479 1.707831 0.104406 13 6 0 -3.213758 1.655558 0.349807 14 6 0 -1.006231 3.032745 -1.200732 15 6 0 -0.546508 2.174689 1.742363 16 6 0 5.157409 -0.152060 0.148970 17 1 0 1.017729 -1.978110 0.705044 18 1 0 3.432716 -1.976108 0.893441 19 1 0 3.711965 1.706819 -0.922327 20 1 0 1.299399 1.836793 -1.199909 21 1 0 -0.697678 0.080602 -1.572057 22 1 0 -1.529511 -3.864617 -1.101120 23 1 0 -0.057393 -3.609212 -0.206052 24 1 0 -0.261516 -2.879250 -1.791838 25 1 0 -3.745786 -2.471573 -1.006456 26 1 0 -3.191015 -1.148056 -2.005132 27 1 0 -4.001753 -0.825774 -0.481148 28 1 0 -2.425518 -2.744276 1.950192 29 1 0 -2.369243 -1.014106 2.210917 30 1 0 -0.895184 -1.958523 2.275711 31 1 0 -3.524524 2.627593 0.730394 32 1 0 -3.538525 0.913073 1.071490 33 1 0 -3.754277 1.488354 -0.576853 34 1 0 -1.736222 3.831567 -1.084828 35 1 0 -1.110446 2.657147 -2.216787 36 1 0 -0.028210 3.497605 -1.108399 37 1 0 -0.983219 3.097124 2.119645 38 1 0 0.525196 2.336412 1.662393 39 1 0 -0.711730 1.408330 2.496907 40 1 0 5.601859 -0.047129 -0.828848 41 1 0 5.453407 -1.093532 0.581837 42 1 0 5.462974 0.657465 0.794085 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5544376 0.3061553 0.2304959 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1420.4072022043 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.66331047 A.U. after 8 cycles Convg = 0.4712D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000660125 0.010648864 -0.000687023 2 6 -0.000016493 0.000004313 -0.000023461 3 7 0.000035620 -0.000007258 0.000009179 4 6 -0.000012727 -0.000005709 0.000014853 5 6 0.000005274 0.000031409 -0.000031315 6 6 -0.001259096 -0.014086785 0.000803938 7 6 0.006888615 -0.000985509 0.000455118 8 14 0.000000473 -0.000009280 -0.000029982 9 6 0.000007593 -0.000015519 -0.000008616 10 6 -0.000010713 0.000006798 -0.000019252 11 6 0.000018249 0.000010730 0.000028365 12 14 -0.005030786 0.004406914 -0.000527961 13 6 0.000005971 0.000013250 -0.000001653 14 6 0.000048342 0.000035953 -0.000015596 15 6 0.000007116 -0.000030963 0.000006632 16 6 -0.000006306 0.000001849 -0.000001492 17 1 0.000011788 -0.000004665 0.000004975 18 1 0.000000124 0.000000208 0.000001657 19 1 -0.000000167 0.000001431 -0.000000935 20 1 0.000000303 -0.000012427 0.000002186 21 1 0.000038777 0.000016971 -0.000007244 22 1 -0.000010424 0.000006434 0.000018945 23 1 -0.000006389 0.000012813 -0.000011111 24 1 0.000000206 -0.000014288 -0.000005589 25 1 0.000003471 -0.000006798 0.000007095 26 1 0.000004011 0.000002378 -0.000001993 27 1 -0.000023880 -0.000030218 0.000005307 28 1 -0.000000672 0.000003206 -0.000000077 29 1 0.000012776 0.000015501 0.000003167 30 1 -0.000003379 -0.000003964 0.000008056 31 1 0.000003547 0.000003993 0.000006065 32 1 0.000018655 0.000003250 0.000005429 33 1 0.000010253 0.000009272 0.000003561 34 1 0.000005003 -0.000019364 -0.000003874 35 1 -0.000004830 -0.000008380 -0.000006111 36 1 -0.000023700 0.000010617 0.000007858 37 1 -0.000008084 0.000003401 -0.000009318 38 1 -0.000005966 -0.000008814 0.000012364 39 1 -0.000041336 -0.000000234 -0.000012681 40 1 0.000002140 0.000002409 -0.000000401 41 1 -0.000002095 -0.000001218 0.000000846 42 1 -0.000001137 -0.000000572 0.000000086 ------------------------------------------------------------------- Cartesian Forces: Max 0.014086785 RMS 0.001800877 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000029( 1) 3 N 2 0.000014( 2) 1 -0.000052( 42) 4 C 3 0.000001( 3) 2 -0.000029( 43) 1 0.000054( 82) 0 5 C 4 0.000029( 4) 3 0.000015( 44) 2 0.000043( 83) 0 6 C 1 -0.000009( 5) 2 -0.000064( 45) 3 0.000054( 84) 0 7 C 6 -0.000029( 6) 1 0.000020( 46) 2 0.000033( 85) 0 8 Si 7 0.000014( 7) 6 -0.000191( 47) 1 0.000125( 86) 0 9 C 8 0.000010( 8) 7 0.000043( 48) 6 0.000010( 87) 0 10 C 8 0.000011( 9) 7 0.000129( 49) 6 0.000088( 88) 0 11 C 8 0.000005( 10) 7 -0.000202( 50) 6 -0.000073( 89) 0 12 Si 7 0.000002( 11) 6 -0.000214( 51) 1 -0.023534( 90) 0 13 C 12 -0.000013( 12) 7 0.000203( 52) 6 -0.000004( 91) 0 14 C 12 0.000015( 13) 7 0.000071( 53) 6 -0.000027( 92) 0 15 C 12 -0.000026( 14) 7 -0.000203( 54) 6 -0.000111( 93) 0 16 C 3 -0.000001( 15) 2 -0.000020( 55) 1 -0.000001( 94) 0 17 H 1 -0.000013( 16) 2 0.000002( 56) 3 -0.000008( 95) 0 18 H 2 0.000001( 17) 1 0.000003( 57) 6 0.000000( 96) 0 19 H 4 -0.000001( 18) 3 0.000001( 58) 2 -0.000003( 97) 0 20 H 5 0.000000( 19) 4 -0.000005( 59) 3 0.000022( 98) 0 21 H 7 0.000006( 20) 6 0.000014( 60) 1 -0.000084( 99) 0 22 H 9 -0.000011( 21) 8 0.000026( 61) 7 -0.000030( 100) 0 23 H 9 0.000000( 22) 8 -0.000024( 62) 7 0.000025( 101) 0 24 H 9 0.000008( 23) 8 0.000011( 63) 7 -0.000023( 102) 0 25 H 10 -0.000003( 24) 8 -0.000006( 64) 7 -0.000019( 103) 0 26 H 10 0.000001( 25) 8 0.000004( 65) 7 -0.000009( 104) 0 27 H 10 -0.000033( 26) 8 0.000028( 66) 7 -0.000030( 105) 0 28 H 11 0.000000( 27) 8 0.000007( 67) 7 -0.000001( 106) 0 29 H 11 0.000016( 28) 8 -0.000001( 68) 7 -0.000023( 107) 0 30 H 11 0.000007( 29) 8 -0.000010( 69) 7 -0.000009( 108) 0 31 H 13 0.000004( 30) 12 -0.000015( 70) 7 -0.000003( 109) 0 32 H 13 -0.000017( 31) 12 0.000000( 71) 7 0.000017( 110) 0 33 H 13 -0.000007( 32) 12 -0.000001( 72) 7 -0.000023( 111) 0 34 H 14 -0.000004( 33) 12 0.000025( 73) 7 -0.000031( 112) 0 35 H 14 0.000009( 34) 12 -0.000013( 74) 7 0.000006( 113) 0 36 H 14 0.000000( 35) 12 -0.000056( 75) 7 0.000003( 114) 0 37 H 15 0.000001( 36) 12 -0.000002( 76) 7 0.000025( 115) 0 38 H 15 0.000011( 37) 12 -0.000011( 77) 7 -0.000019( 116) 0 39 H 15 0.000040( 38) 12 -0.000034( 78) 7 0.000000( 117) 0 40 H 16 -0.000001( 39) 3 0.000000( 79) 2 0.000006( 118) 0 41 H 16 0.000002( 40) 3 0.000000( 80) 2 0.000002( 119) 0 42 H 16 -0.000001( 41) 3 0.000001( 81) 2 0.000001( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.023534186 RMS 0.002148985 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 30 out of a maximum of 130 on scan point 5 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 2 3 4 6 5 7 8 10 9 11 13 12 15 17 16 14 18 20 19 22 21 23 24 25 26 27 28 29 30 Trust test= 1.52D+00 RLast= 4.54D-02 DXMaxT set to 1.00D-01 Eigenvalues --- 0.00014 0.00026 0.00107 0.00199 0.00352 Eigenvalues --- 0.00462 0.00603 0.01225 0.03049 0.03606 Eigenvalues --- 0.04122 0.06016 0.07603 0.07644 0.07741 Eigenvalues --- 0.07805 0.07859 0.08000 0.08103 0.08134 Eigenvalues --- 0.08183 0.08411 0.08576 0.08790 0.09191 Eigenvalues --- 0.09806 0.10387 0.12100 0.12316 0.15639 Eigenvalues --- 0.16759 0.17322 0.17778 0.18323 0.18479 Eigenvalues --- 0.18645 0.19087 0.19536 0.19818 0.20023 Eigenvalues --- 0.20347 0.20520 0.20941 0.21764 0.22226 Eigenvalues --- 0.23035 0.24101 0.24300 0.26032 0.28244 Eigenvalues --- 0.29720 0.30003 0.30184 0.30311 0.31073 Eigenvalues --- 0.31120 0.31383 0.31687 0.31913 0.32326 Eigenvalues --- 0.32470 0.32619 0.32847 0.33413 0.33630 Eigenvalues --- 0.33732 0.34019 0.34119 0.34377 0.34964 Eigenvalues --- 0.35113 0.35156 0.35668 0.36398 0.37335 Eigenvalues --- 0.37642 0.38278 0.38313 0.38348 0.38397 Eigenvalues --- 0.38413 0.38474 0.38511 0.38520 0.38561 Eigenvalues --- 0.38609 0.38750 0.38851 0.39037 0.39176 Eigenvalues --- 0.39292 0.39439 0.39503 0.39757 0.40310 Eigenvalues --- 0.40705 0.40933 0.41156 0.41247 0.41318 Eigenvalues --- 0.41621 0.43691 0.44553 0.44664 0.47254 Eigenvalues --- 0.48068 0.48411 0.49213 0.51829 0.56219 Eigenvalues --- 0.57999 0.59889 0.61783 0.73922 0.77551 Eigenvalues --- 0.82005 2.06688 3.45841 24.159151000.00000 RFO step: Lambda=-3.06314609D-06. Quartic linear search produced a step of 0.64151. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.58295 -0.00003 0.00000 -0.00014 -0.00014 2.58281 r2 2.53239 0.00001 0.00000 0.00025 0.00026 2.53265 r3 2.54707 0.00000 -0.00001 -0.00015 -0.00017 2.54690 r4 2.57072 0.00003 0.00002 0.00019 0.00021 2.57093 r5 2.64492 -0.00001 0.00004 0.00010 0.00014 2.64505 r6 2.87236 -0.00003 0.00003 -0.00003 0.00000 2.87235 r7 3.65237 0.00001 0.00005 0.00013 0.00018 3.65254 r8 3.58408 0.00001 0.00013 0.00065 0.00079 3.58486 r9 3.55690 0.00001 -0.00009 -0.00002 -0.00011 3.55679 r10 3.55898 0.00001 -0.00003 -0.00006 -0.00009 3.55889 r11 3.70455 0.00000 -0.00028 -0.00005 -0.00033 3.70422 r12 3.55099 -0.00001 -0.00006 -0.00019 -0.00025 3.55075 r13 3.57452 0.00002 0.00041 0.00043 0.00085 3.57537 r14 3.55994 -0.00003 -0.00007 -0.00017 -0.00024 3.55969 r15 2.82562 0.00000 0.00000 -0.00002 -0.00002 2.82560 r16 2.01073 -0.00001 0.00001 -0.00003 -0.00002 2.01071 r17 2.01965 0.00000 0.00000 0.00002 0.00002 2.01967 r18 2.02101 0.00000 0.00000 -0.00002 -0.00002 2.02099 r19 2.01484 0.00000 0.00001 -0.00001 0.00000 2.01484 r20 2.07722 0.00001 0.00001 0.00003 0.00004 2.07726 r21 2.05592 -0.00001 0.00000 -0.00019 -0.00019 2.05573 r22 2.05265 0.00000 0.00005 0.00032 0.00037 2.05302 r23 2.05676 0.00001 -0.00004 -0.00005 -0.00009 2.05666 r24 2.05675 0.00000 0.00004 -0.00001 0.00003 2.05677 r25 2.05748 0.00000 0.00000 0.00004 0.00004 2.05752 r26 2.04560 -0.00003 -0.00003 -0.00013 -0.00017 2.04543 r27 2.05645 0.00000 -0.00001 0.00001 -0.00001 2.05644 r28 2.05478 0.00002 0.00001 0.00001 0.00002 2.05479 r29 2.05660 0.00001 0.00003 0.00007 0.00010 2.05670 r30 2.05822 0.00000 0.00000 0.00003 0.00003 2.05825 r31 2.05066 -0.00002 -0.00002 -0.00007 -0.00008 2.05058 r32 2.05174 -0.00001 0.00004 0.00004 0.00009 2.05183 r33 2.05662 0.00000 -0.00006 -0.00010 -0.00015 2.05647 r34 2.05651 0.00001 -0.00001 0.00008 0.00007 2.05658 r35 2.05376 0.00000 0.00010 -0.00002 0.00009 2.05385 r36 2.05620 0.00000 0.00001 0.00000 0.00001 2.05621 r37 2.05372 0.00001 0.00007 0.00015 0.00023 2.05395 r38 2.05619 0.00004 -0.00004 0.00002 -0.00003 2.05617 r39 2.03940 0.00000 0.00000 -0.00014 -0.00014 2.03925 r40 2.03649 0.00000 0.00000 0.00004 0.00004 2.03653 r41 2.03957 0.00000 0.00000 0.00011 0.00011 2.03968 a1 2.12166 -0.00005 0.00001 0.00000 0.00000 2.12167 a2 2.08305 -0.00003 -0.00001 0.00001 0.00001 2.08306 a3 2.11819 0.00002 0.00001 0.00004 0.00005 2.11824 a4 2.11356 -0.00006 0.00000 -0.00012 -0.00012 2.11344 a5 2.15880 0.00002 0.00011 -0.00019 -0.00008 2.15872 a6 2.05936 -0.00019 0.00023 -0.00079 -0.00056 2.05880 a7 1.92076 0.00004 0.00042 -0.00019 0.00023 1.92099 a8 1.89778 0.00013 0.00026 0.00017 0.00043 1.89822 a9 1.93445 -0.00020 -0.00044 -0.00076 -0.00120 1.93325 a10 1.92303 -0.00021 -0.00026 -0.00157 -0.00183 1.92120 a11 1.97050 0.00020 -0.00042 0.00024 -0.00018 1.97032 a12 1.91688 0.00007 0.00031 0.00151 0.00182 1.91870 a13 1.89119 -0.00020 -0.00030 -0.00144 -0.00173 1.88946 a14 2.11438 -0.00002 0.00004 -0.00048 -0.00044 2.11394 a15 2.05694 0.00000 -0.00005 0.00014 0.00010 2.05703 a16 2.12028 0.00000 0.00000 0.00009 0.00009 2.12037 a17 2.03572 0.00000 -0.00001 0.00007 0.00006 2.03578 a18 2.06383 0.00000 -0.00001 -0.00001 -0.00002 2.06381 a19 1.81530 0.00001 0.00017 0.00046 0.00064 1.81594 a20 1.89464 0.00003 0.00005 0.00049 0.00055 1.89519 a21 1.99921 -0.00002 -0.00037 -0.00291 -0.00328 1.99593 a22 1.95702 0.00001 0.00019 0.00236 0.00256 1.95958 a23 1.89494 -0.00001 -0.00015 -0.00034 -0.00048 1.89446 a24 1.95362 0.00000 -0.00041 -0.00035 -0.00075 1.95286 a25 1.99087 0.00003 0.00049 0.00076 0.00125 1.99212 a26 1.92254 0.00001 0.00012 0.00022 0.00034 1.92288 a27 1.95373 0.00000 0.00003 0.00035 0.00037 1.95411 a28 1.97105 -0.00001 -0.00023 -0.00081 -0.00104 1.97002 a29 1.87924 -0.00001 -0.00004 -0.00037 -0.00041 1.87883 a30 1.98503 0.00000 -0.00010 0.00012 0.00002 1.98504 a31 1.96731 0.00000 0.00013 0.00009 0.00022 1.96753 a32 1.89464 0.00003 0.00025 0.00024 0.00049 1.89513 a33 1.96598 -0.00001 0.00114 0.00060 0.00174 1.96772 a34 1.98803 -0.00006 -0.00169 -0.00143 -0.00312 1.98491 a35 1.91779 0.00000 0.00024 0.00046 0.00070 1.91849 a36 1.97607 -0.00001 -0.00045 -0.00057 -0.00102 1.97506 a37 1.94284 -0.00003 0.00021 0.00003 0.00024 1.94307 a38 1.90271 0.00000 0.00001 -0.00021 -0.00020 1.90251 a39 1.89916 0.00000 0.00000 0.00004 0.00004 1.89920 a40 1.90288 0.00000 0.00000 0.00020 0.00020 1.90308 d1 -0.00702 0.00005 -0.00019 0.00005 -0.00014 -0.00716 d2 0.01081 0.00004 0.00016 0.00018 0.00034 0.01114 d3 -0.02114 0.00005 -0.00010 -0.00035 -0.00045 -0.02159 d4 3.06590 0.00003 -0.00001 0.00136 0.00135 3.06725 d6 5.45522 0.00001 0.00154 0.00484 0.00638 5.46160 d7 3.44350 0.00009 0.00170 0.00332 0.00502 3.44852 d8 1.30140 -0.00007 0.00158 0.00281 0.00439 1.30579 d10 3.45942 0.00000 -0.00548 -0.00982 -0.01530 3.44412 d11 1.37935 -0.00003 -0.00613 -0.01083 -0.01696 1.36240 d12 5.55677 -0.00011 -0.00541 -0.00996 -0.01537 5.54140 d13 3.13983 0.00000 -0.00007 -0.00403 -0.00410 3.13573 d14 3.14318 -0.00001 0.00002 -0.00075 -0.00073 3.14244 d15 3.13007 0.00000 -0.00009 -0.00024 -0.00033 3.12974 d16 3.16247 0.00000 0.00026 0.00011 0.00036 3.16284 d17 3.17176 0.00002 0.00043 0.00070 0.00113 3.17289 d18 4.23623 -0.00008 0.00035 0.00097 0.00132 4.23756 d19 3.64359 -0.00003 0.00231 0.02809 0.03039 3.67398 d20 1.56981 0.00003 0.00235 0.03037 0.03273 1.60253 d21 5.70043 -0.00002 0.00251 0.02990 0.03241 5.73284 d22 2.86114 -0.00002 0.00498 0.00169 0.00667 2.86781 d23 0.80685 -0.00001 0.00529 0.00221 0.00750 0.81435 d24 4.94432 -0.00003 0.00527 0.00191 0.00718 4.95150 d25 3.13273 0.00000 0.00168 0.00029 0.00197 3.13470 d26 1.05375 -0.00002 0.00156 -0.00015 0.00141 1.05516 d27 5.22189 -0.00001 0.00170 -0.00006 0.00164 5.22353 d28 3.08172 0.00000 0.00198 0.00325 0.00523 3.08695 d29 1.01500 0.00002 0.00208 0.00340 0.00547 1.02047 d30 5.13897 -0.00002 0.00207 0.00309 0.00516 5.14413 d31 2.73949 -0.00003 -0.01377 -0.01099 -0.02475 2.71474 d32 0.67966 0.00001 -0.01446 -0.01116 -0.02562 0.65404 d33 4.80247 0.00000 -0.01467 -0.01124 -0.02590 4.77657 d34 3.19982 0.00002 -0.00134 -0.00136 -0.00270 3.19712 d35 1.10927 -0.00002 -0.00119 -0.00136 -0.00256 1.10671 d36 5.26972 0.00000 -0.00100 -0.00099 -0.00200 5.26772 d37 2.13678 0.00001 -0.00047 0.04579 0.04532 2.18210 d38 6.33407 0.00000 -0.00048 0.04688 0.04640 6.38047 d39 4.24596 0.00000 -0.00046 0.04558 0.04512 4.29108 d5 6.20661 0.00012 0.00084 0.00251 0.00335 6.20997 d9 2.35619 -0.02353 0.00000 0.00000 0.00000 2.35619 Item Value Threshold Converged? Maximum Force 0.000214 0.002500 YES RMS Force 0.000052 0.001667 YES Maximum Displacement 0.046397 0.010000 NO RMS Displacement 0.010173 0.006667 NO Predicted change in Energy=-2.204857D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.366764( 1) 3 3 N 2 1.340220( 2) 1 121.563( 42) 4 4 C 3 1.347763( 3) 2 119.351( 43) 1 -0.410( 82) 0 5 5 C 4 1.360480( 4) 3 121.366( 44) 2 0.639( 83) 0 6 6 C 1 1.399702( 5) 2 121.091( 45) 3 -1.237( 84) 0 7 7 C 6 1.519985( 6) 1 123.686( 46) 2 175.741( 85) 0 8 8 Si 7 1.932843( 7) 6 117.961( 47) 1 355.805( 86) 0 9 9 C 8 1.897028( 8) 7 110.065( 48) 6 312.927( 87) 0 10 10 C 8 1.882171( 9) 7 108.760( 49) 6 197.586( 88) 0 11 11 C 8 1.883283( 10) 7 110.767( 50) 6 74.816( 89) 0 12 12 Si 7 1.960191( 11) 6 110.076( 51) 1 135.000( 90) 0 13 13 C 12 1.878974( 12) 7 112.891( 52) 6 197.333( 91) 0 14 14 C 12 1.892004( 13) 7 109.933( 53) 6 78.060( 92) 0 15 15 C 12 1.883708( 14) 7 108.258( 54) 6 317.499( 93) 0 16 16 C 3 1.495243( 15) 2 121.120( 55) 1 179.664( 94) 0 17 17 H 1 1.064020( 16) 2 117.859( 56) 3 180.049( 95) 0 18 18 H 2 1.068764( 17) 1 121.488( 57) 6 179.321( 96) 0 19 19 H 4 1.069463( 18) 3 116.641( 58) 2 181.217( 97) 0 20 20 H 5 1.066207( 19) 4 118.248( 59) 3 181.793( 98) 0 21 21 H 7 1.099239( 20) 6 104.046( 60) 1 242.794( 99) 0 22 22 H 9 1.087845( 21) 8 108.586( 61) 7 210.504(100) 0 23 23 H 9 1.086414( 22) 8 114.358( 62) 7 91.818(101) 0 24 24 H 9 1.088340( 23) 8 112.276( 63) 7 328.467(102) 0 25 25 H 10 1.088398( 24) 8 108.544( 64) 7 164.313(103) 0 26 26 H 10 1.088795( 25) 8 111.891( 65) 7 46.659(104) 0 27 27 H 10 1.082394( 26) 8 114.140( 66) 7 283.700(105) 0 28 28 H 11 1.088224( 27) 8 110.173( 67) 7 179.605(106) 0 29 29 H 11 1.087349( 28) 8 111.962( 68) 7 60.456(107) 0 30 30 H 11 1.088359( 29) 8 112.874( 69) 7 299.286(108) 0 31 31 H 13 1.089179( 30) 12 107.649( 70) 7 176.869(109) 0 32 32 H 13 1.085121( 31) 12 113.735( 71) 7 58.469(110) 0 33 33 H 13 1.085780( 32) 12 112.731( 72) 7 294.737(111) 0 34 34 H 14 1.088237( 33) 12 108.583( 73) 7 155.543(112) 0 35 35 H 14 1.088296( 34) 12 112.742( 74) 7 37.474(113) 0 36 36 H 14 1.086851( 35) 12 113.727( 75) 7 273.677(114) 0 37 37 H 15 1.088099( 36) 12 109.921( 76) 7 183.182(115) 0 38 38 H 15 1.086903( 37) 12 113.162( 77) 7 63.410(116) 0 39 39 H 15 1.088077( 38) 12 111.330( 78) 7 301.818(117) 0 40 40 H 16 1.079127( 39) 3 109.006( 79) 2 125.025(118) 0 41 41 H 16 1.077684( 40) 3 108.816( 80) 2 365.574(119) 0 42 42 H 16 1.079350( 41) 3 109.038( 81) 2 245.861(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.366764 3 7 0 1.141961 0.000000 2.068274 4 6 0 2.319732 -0.008406 1.413103 5 6 0 2.373910 -0.003951 0.053709 6 6 0 1.198351 0.025882 -0.722806 7 6 0 1.270970 -0.066506 -2.238242 8 14 0 -0.375901 -0.352820 -3.208666 9 6 0 -1.371889 -1.751434 -2.402067 10 6 0 0.040057 -0.958299 -4.941567 11 6 0 -1.403856 1.224354 -3.259504 12 14 0 2.523183 1.271132 -2.934687 13 6 0 2.302902 1.591232 -4.773044 14 6 0 4.302994 0.678317 -2.688677 15 6 0 2.237783 2.885855 -2.007556 16 6 0 1.130414 0.007507 3.563454 17 1 0 -0.940696 0.000800 -0.497220 18 1 0 -0.911344 -0.008877 1.925003 19 1 0 3.203332 -0.028351 2.015269 20 1 0 3.331726 -0.040418 -0.413256 21 1 0 1.826603 -0.996912 -2.422477 22 1 0 -1.948088 -2.256679 -3.174161 23 1 0 -2.085764 -1.419155 -1.653556 24 1 0 -0.731553 -2.502333 -1.943150 25 1 0 -0.859378 -1.380364 -5.385963 26 1 0 0.786280 -1.751013 -4.926385 27 1 0 0.391423 -0.182170 -5.609206 28 1 0 -2.324867 1.054319 -3.813631 29 1 0 -0.877361 2.037159 -3.753952 30 1 0 -1.686336 1.577306 -2.269476 31 1 0 2.996776 2.381637 -5.056080 32 1 0 1.307779 1.930909 -5.041071 33 1 0 2.541802 0.724240 -5.381459 34 1 0 4.936682 1.168362 -3.425260 35 1 0 4.414547 -0.393284 -2.842350 36 1 0 4.716651 0.928465 -1.715251 37 1 0 2.881469 3.664352 -2.411994 38 1 0 2.452394 2.812204 -0.944600 39 1 0 1.210846 3.228572 -2.116449 40 1 0 1.710703 -0.828011 3.923578 41 1 0 0.112193 -0.086751 3.903663 42 1 0 1.547802 0.939082 3.914098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366764 0.000000 3 N 2.362590 1.340220 0.000000 4 C 2.716264 2.320210 1.347763 0.000000 5 C 2.374521 2.712855 2.361395 1.360480 0.000000 6 C 1.399702 2.408946 2.791770 2.412629 1.409186 7 C 2.574784 3.823069 4.308961 3.799420 2.544294 8 Si 3.249819 4.604384 5.502226 5.361512 4.280919 9 C 3.274069 4.376493 5.419494 5.587641 4.807863 10 C 5.033788 6.380829 7.160335 6.817701 5.595573 11 C 3.754227 4.987205 6.030377 6.100661 5.172778 12 Si 4.073649 5.146330 5.343517 4.536727 3.252481 13 C 5.533293 6.747787 7.119231 6.389643 5.084015 14 C 5.119068 5.951678 5.751594 4.607550 3.421628 15 C 4.167267 4.972109 5.112864 4.481559 3.552228 16 C 3.738462 2.470493 1.495243 2.457384 3.723536 17 H 1.064020 2.087905 3.304425 3.778864 3.360084 18 H 2.129850 1.068764 2.058316 3.271375 3.780828 19 H 3.784633 3.268439 2.062247 1.069463 2.129848 20 H 3.357501 3.777633 3.309789 2.088240 1.066207 21 H 3.193542 4.323038 4.650743 3.991490 2.723420 22 H 4.354646 5.432094 6.490310 6.656727 5.845819 23 H 3.016399 3.935321 5.126815 5.550046 4.980588 24 H 3.251565 4.213357 5.085592 5.176336 4.457944 25 H 5.626059 6.945737 7.840690 7.629962 6.476010 26 H 5.287112 6.579362 7.219267 6.751093 5.511274 27 H 5.625797 6.989318 7.716230 7.284325 6.002552 28 H 4.589159 5.775214 6.908495 7.072513 6.176955 29 H 4.360268 5.580458 6.490454 6.411255 5.406957 30 H 3.237614 4.307420 5.413246 5.667843 4.937931 31 H 6.341673 7.477018 7.737504 6.929720 5.673530 32 H 5.554376 6.819021 7.368765 6.814789 5.553117 33 H 5.995447 7.247331 7.614631 6.837555 5.486302 34 H 6.121136 6.978496 6.778193 5.625208 4.477203 35 H 5.265155 6.112245 5.914282 4.758704 3.564118 36 H 5.104012 5.710312 5.287299 4.050870 3.080107 37 H 5.248624 6.000779 6.043688 5.332547 4.449017 38 H 3.849026 4.389207 4.324713 3.678614 2.988898 39 H 4.045884 4.901285 5.285861 4.915830 4.063435 40 H 4.359652 3.185813 2.109792 2.710194 4.011832 41 H 3.906238 2.540860 2.106324 3.329002 4.465911 42 H 4.312509 3.125136 2.110367 2.783628 4.058863 6 7 8 9 10 6 C 0.000000 7 C 1.519985 0.000000 8 Si 2.966679 1.932843 0.000000 9 C 3.547520 3.138554 1.897028 0.000000 10 C 4.484216 3.101355 1.882171 3.011928 0.000000 11 C 3.826572 3.140699 1.883283 3.097020 3.110979 12 Si 2.863258 1.960191 3.334212 4.958949 3.894078 13 C 4.480489 3.199720 3.660957 5.504457 3.413060 14 C 3.732174 3.154492 4.819303 6.179816 5.091822 15 C 3.303097 3.115185 4.331631 5.889806 5.311868 16 C 4.286838 5.803870 6.946973 6.703941 8.628849 17 H 2.151056 2.815520 2.792129 2.623870 4.651232 18 H 3.385693 4.700896 5.172964 4.687445 6.996881 19 H 3.394105 4.672027 6.340796 6.588970 7.698615 20 H 2.156735 2.752812 4.653860 5.385809 5.673023 21 H 2.080790 1.099239 2.425690 3.286346 3.088536 22 H 4.595574 4.004390 2.469341 1.087845 2.960107 23 H 3.706729 3.665949 2.545402 1.086414 3.942400 24 H 3.406705 3.167085 2.519608 1.088340 3.459758 25 H 5.287420 4.021537 2.455651 3.050246 1.088398 26 H 4.582273 3.209143 2.501232 3.321125 1.088795 27 H 4.956947 3.485740 2.525965 3.982160 1.082394 28 H 4.798328 4.082664 2.478809 3.282214 3.303897 29 H 4.188277 3.367211 2.502160 4.052850 3.350351 30 H 3.622226 3.383600 2.514897 3.346187 4.068144 31 H 5.249874 4.112424 4.718596 6.573530 4.462116 32 H 4.721071 3.441929 3.377559 5.263517 3.156667 33 H 4.898531 3.481395 3.793953 5.506606 3.046830 34 H 4.752224 4.046154 5.530320 7.026393 5.549668 35 H 3.874543 3.217734 4.804603 5.959972 4.884887 36 H 3.765374 3.624391 5.459493 6.687593 5.986612 37 H 4.350253 4.067333 5.232859 6.886355 5.986757 38 H 3.063562 3.369903 4.810679 6.129939 6.000984 39 H 3.492795 3.297876 4.066580 5.617166 5.184778 40 H 4.751897 6.224249 7.446383 7.097102 9.022129 41 H 4.753593 6.250293 7.134021 6.688490 8.888357 42 H 4.738875 6.240123 7.490222 7.460390 9.181294 11 12 13 14 15 11 C 0.000000 12 Si 3.940727 0.000000 13 C 4.020630 1.878974 0.000000 14 C 5.761261 1.892004 3.029582 0.000000 15 C 4.193983 1.883708 3.054213 3.098749 0.000000 16 C 7.379431 6.764791 8.566219 7.043038 6.367676 17 H 3.056438 4.421928 5.597596 5.723443 4.550537 18 H 5.351873 6.086952 7.599708 6.996256 5.810464 19 H 7.114681 5.162687 7.036691 4.882187 5.060435 20 H 5.668026 2.954915 4.767443 2.576331 3.507361 21 H 4.008804 2.427264 3.528530 3.001627 3.926463 22 H 3.524353 5.700444 5.952627 6.922855 6.732618 23 H 3.167366 5.488291 6.168795 6.803462 6.111587 24 H 4.009111 5.080895 5.828679 6.001584 6.152534 25 H 3.406295 4.947818 4.382473 6.177670 6.261523 26 H 4.053146 4.014605 3.673454 4.824548 5.668066 27 H 3.274513 3.716119 2.738225 4.956845 5.078750 28 H 1.088224 4.931850 4.756575 6.733160 5.237768 29 H 1.087349 3.580739 3.369195 5.460525 3.670736 30 H 1.088359 4.272738 4.709784 6.070912 4.144829 31 H 4.892091 2.440865 1.089179 3.195638 3.181793 32 H 3.320567 2.519794 1.085121 4.009246 3.313463 33 H 4.507885 2.507216 1.085780 3.217916 4.018486 34 H 6.342951 2.464995 2.988668 1.088237 3.499103 35 H 6.053477 2.521124 3.482087 1.088296 4.023423 36 H 6.319246 2.532933 3.951650 1.086851 3.172003 37 H 5.003586 2.475697 3.194858 3.318687 1.088099 38 H 4.769771 2.518008 4.021207 3.319638 1.086903 39 H 3.487138 2.494657 3.306201 4.048780 1.088077 40 H 8.093784 7.218194 9.046252 7.260228 7.017760 41 H 7.438304 7.376975 9.104948 7.849018 6.949606 42 H 7.762360 6.925857 8.744251 7.159310 6.271522 16 17 18 19 20 16 C 0.000000 17 H 4.558357 0.000000 18 H 2.617931 2.422420 0.000000 19 H 2.587498 4.846279 4.115712 0.000000 20 H 4.545580 4.273447 4.844801 2.431947 0.000000 21 H 6.109411 3.515678 5.231935 4.746270 2.686493 22 H 7.745913 3.643770 5.668238 7.644132 6.356953 23 H 6.292564 2.159761 4.021720 6.585526 5.726121 24 H 6.331580 2.898298 4.605676 6.105161 4.991177 25 H 9.272407 5.080752 7.438676 8.550544 6.639927 26 H 8.676876 5.066438 7.270384 7.549587 5.456534 27 H 9.204335 5.285870 7.647976 8.127922 5.971882 28 H 8.213171 3.744918 6.005028 8.106124 6.690146 29 H 7.854621 3.841494 6.036386 7.362221 5.761336 30 H 6.664939 2.486411 4.550851 6.696717 5.589591 31 H 9.133245 6.477290 8.350059 7.473600 5.247319 32 H 8.818661 5.424716 7.563958 7.564638 5.422099 33 H 9.083897 6.042098 8.114559 7.464289 5.088391 34 H 8.042225 6.669348 8.013153 5.834037 3.620663 35 H 7.209749 5.859485 7.158250 5.019630 2.682818 36 H 6.447789 5.860866 6.767894 4.137925 2.133528 37 H 7.221128 5.630002 6.832831 5.774107 4.233557 38 H 5.471426 4.429132 5.244793 4.170550 3.031997 39 H 6.530162 4.203516 5.596257 5.625712 4.252681 40 H 1.079127 5.221140 3.397118 2.551281 4.696397 41 H 1.077684 4.525927 2.229078 3.622786 5.385474 42 H 1.079350 5.150993 3.301898 2.698566 4.782029 21 22 23 24 25 21 H 0.000000 22 H 4.049733 0.000000 23 H 4.009507 1.741448 0.000000 24 H 3.006694 1.748053 1.758131 0.000000 25 H 4.017933 2.616350 3.928917 3.623274 0.000000 26 H 2.814338 3.286754 4.366941 3.430450 1.748365 27 H 3.588704 3.963124 4.828432 4.481540 1.746428 28 H 4.835036 3.393169 3.292593 4.322860 3.247702 29 H 4.276662 4.463145 4.221139 4.889504 3.787249 30 H 4.357838 3.947964 3.085074 4.202565 4.375405 31 H 4.440695 7.036141 7.201070 6.887956 5.397351 32 H 3.962115 5.623337 5.849301 5.780106 3.972412 33 H 3.497063 5.823844 6.317101 5.740000 3.999675 34 H 3.920023 7.693765 7.690834 6.913722 6.628324 35 H 2.690374 6.638182 6.687278 5.633738 5.937894 36 H 3.543956 7.529430 7.196387 6.442457 7.063775 37 H 4.779146 7.678810 7.147774 7.162524 6.948927 38 H 4.133413 7.073102 6.245151 6.275263 6.947746 39 H 4.281066 6.417601 5.716929 6.053612 6.018126 40 H 6.349359 8.112073 6.772520 6.571641 9.673570 41 H 6.617223 7.684331 6.122826 6.382176 9.429451 42 H 6.631590 8.525113 7.054280 7.165624 9.882586 26 27 28 29 30 26 H 0.000000 27 H 1.755969 0.000000 28 H 4.334437 3.482991 0.000000 29 H 4.300296 3.158671 1.750661 0.000000 30 H 4.924500 4.308902 1.750901 1.752020 0.000000 31 H 4.688487 3.696880 5.623642 4.101602 5.508507 32 H 3.720439 2.372254 3.933337 2.538267 4.095302 33 H 3.068522 2.344691 5.123622 4.007894 5.318770 34 H 5.291689 5.220434 7.272822 5.887779 6.735535 35 H 4.398972 4.887288 6.961225 5.894265 6.436783 36 H 5.739234 5.924862 7.348607 6.056276 6.459597 37 H 6.327571 5.587327 5.990225 4.310152 5.024033 38 H 6.281202 5.913749 5.843264 4.424977 4.517671 39 H 5.733434 4.950148 4.484314 2.908864 3.338226 40 H 8.945855 9.645288 8.927116 8.593703 7.461859 41 H 9.010766 9.517445 8.173000 8.008076 6.641644 42 H 9.272037 9.658558 8.644574 8.117031 7.007394 31 32 33 34 35 31 H 0.000000 32 H 1.748168 0.000000 33 H 1.749239 1.759184 0.000000 34 H 2.809776 4.044905 3.124005 0.000000 35 H 3.822416 4.459625 3.347105 1.746754 0.000000 36 H 4.028749 4.866865 4.267641 1.740717 1.763133 37 H 2.941062 3.520421 4.192535 3.388299 4.358892 38 H 4.169654 4.343719 4.904417 3.876542 4.210303 39 H 3.542355 3.201053 4.324745 4.454133 4.889629 40 H 9.622374 9.388232 9.470159 8.270300 7.299146 41 H 9.730918 9.247088 9.631936 8.863640 8.007054 42 H 9.200250 9.013123 9.351020 8.087228 7.459425 36 37 38 39 40 36 H 0.000000 37 H 3.367257 0.000000 38 H 3.044542 1.750287 0.000000 39 H 4.212139 1.751637 1.757280 0.000000 40 H 6.627015 7.854393 6.123759 7.292986 0.000000 41 H 7.335114 7.850298 6.114420 6.959895 1.762129 42 H 6.459977 7.016068 5.285246 6.459319 1.774612 41 42 41 H 0.000000 42 H 1.764488 0.000000 Interatomic angles: C1-C2-N3=121.5625 C2-N3-C4=119.3505 N3-C4-C5=121.3664 C2-C1-C6=121.0911 C1-C6-C7=123.6855 C6-C7-Si8=117.9606 C7-Si8-C9=110.0647 C7-Si8-C10=108.76 C9-Si8-C10=105.6838 C7-Si8-C11=110.7672 C9-Si8-C11=110.0191 C10-Si8-C11=111.4186 C6-C7-Si12=110.0765 Si8-C7-Si12=117.8402 C7-Si12-C13=112.8908 C7-Si12-C14=109.9334 C13-Si12-C14=106.9104 C7-Si12-C15=108.2582 C13-Si12-C15=108.5269 C14-Si12-C15=110.3108 C2-N3-C16=121.1196 C4-N3-C16=119.5298 C2-C1-H17=117.8594 C6-C1-H17=121.0367 C1-C2-H18=121.4881 N3-C2-H18=116.9471 N3-C4-H19=116.6414 C5-C4-H19=121.9895 C4-C5-H20=118.2475 C6-C7-H21=104.0457 Si8-C7-H21=102.777 Si12-C7-H21=101.2527 Si8-C9-H22=108.5863 Si8-C9-H23=114.3585 H22-C9-H23=106.4396 Si8-C9-H24=112.2755 H22-C9-H24=106.886 H23-C9-H24=107.8851 Si8-C10-H25=108.5444 Si8-C10-H26=111.8909 H25-C10-H26=106.8421 Si8-C10-H27=114.1402 H25-C10-H27=107.1259 H26-C10-H27=107.9493 Si8-C11-H28=110.1728 Si8-C11-H29=111.9621 H28-C11-H29=107.1605 Si8-C11-H30=112.8736 H28-C11-H30=107.1098 H29-C11-H30=107.2715 Si12-C13-H31=107.6491 Si12-C13-H32=113.7346 H31-C13-H32=107.0302 Si12-C13-H33=112.7313 H31-C13-H33=107.0783 H32-C13-H33=108.2597 Si12-C14-H34=108.5827 Si12-C14-H35=112.7421 H34-C14-H35=106.7466 Si12-C14-H36=113.7267 H34-C14-H36=106.317 H35-C14-H36=108.3055 Si12-C15-H37=109.9214 Si12-C15-H38=113.1624 H37-C15-H38=107.1682 Si12-C15-H39=111.3299 H37-C15-H39=107.2041 H38-C15-H39=107.7927 N3-C16-H40=109.0058 N3-C16-H41=108.816 H40-C16-H41=109.5726 N3-C16-H42=109.0383 H40-C16-H42=110.603 H41-C16-H42=109.7733 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.553292 -1.141825 0.328506 2 6 0 2.914711 -1.153753 0.448674 3 7 0 3.666563 -0.134387 0.010720 4 6 0 3.069335 0.925278 -0.569705 5 6 0 1.717441 0.987754 -0.708942 6 6 0 0.887074 -0.048006 -0.236186 7 6 0 -0.612117 -0.010211 -0.483874 8 14 0 -1.633790 -1.606590 -0.104878 9 6 0 -0.771559 -3.123278 -0.849814 10 6 0 -3.295085 -1.484284 -0.981068 11 6 0 -1.850716 -1.835463 1.751817 12 14 0 -1.348134 1.708785 0.104076 13 6 0 -3.213592 1.667825 0.325281 14 6 0 -0.975808 3.044141 -1.183509 15 6 0 -0.559218 2.154715 1.755474 16 6 0 5.154794 -0.154502 0.153947 17 1 0 1.014227 -1.981885 0.697081 18 1 0 3.429069 -1.980921 0.888542 19 1 0 3.711719 1.704727 -0.921205 20 1 0 1.299567 1.835911 -1.201698 21 1 0 -0.699896 0.081077 -1.575794 22 1 0 -1.529456 -3.856226 -1.117742 23 1 0 -0.084126 -3.624706 -0.174313 24 1 0 -0.228251 -2.882576 -1.761604 25 1 0 -3.747842 -2.473768 -1.004325 26 1 0 -3.185712 -1.163016 -2.015621 27 1 0 -4.002095 -0.821512 -0.498941 28 1 0 -2.432715 -2.732498 1.953895 29 1 0 -2.379827 -1.000801 2.205372 30 1 0 -0.904210 -1.942508 2.278309 31 1 0 -3.522654 2.641095 0.704144 32 1 0 -3.552351 0.925961 1.041079 33 1 0 -3.743380 1.506280 -0.608607 34 1 0 -1.716873 3.835194 -1.086981 35 1 0 -1.043179 2.674264 -2.204802 36 1 0 -0.005755 3.517152 -1.055050 37 1 0 -0.990645 3.078736 2.134965 38 1 0 0.515091 2.305762 1.689123 39 1 0 -0.741173 1.384230 2.501903 40 1 0 5.603262 -0.004083 -0.815984 41 1 0 5.453422 -1.113303 0.545001 42 1 0 5.453475 0.627053 0.835827 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5544841 0.3064544 0.2306204 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1420.6452119758 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.66330871 A.U. after 11 cycles Convg = 0.3715D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000619724 0.010669309 -0.000655784 2 6 0.000012444 -0.000020851 0.000023019 3 7 -0.000009864 0.000021029 -0.000012555 4 6 -0.000003692 0.000014385 -0.000009290 5 6 -0.000019670 -0.000072235 0.000067464 6 6 -0.001228685 -0.014071035 0.000798275 7 6 0.006984076 -0.000988110 0.000426188 8 14 0.000064939 -0.000004156 -0.000028196 9 6 -0.000021745 -0.000052146 -0.000035258 10 6 -0.000004237 -0.000022956 0.000038042 11 6 0.000010032 0.000003651 -0.000025863 12 14 -0.005128759 0.004482343 -0.000543914 13 6 -0.000030213 -0.000012732 0.000010350 14 6 -0.000006204 -0.000068030 -0.000039800 15 6 0.000001073 0.000014552 0.000010964 16 6 -0.000008219 -0.000007634 0.000001366 17 1 -0.000005248 0.000005185 0.000021757 18 1 0.000000478 -0.000007243 0.000002903 19 1 0.000000063 -0.000001917 -0.000001460 20 1 -0.000046394 0.000004020 0.000042482 21 1 0.000024230 0.000027098 -0.000024281 22 1 -0.000008294 -0.000014934 -0.000002605 23 1 0.000025341 0.000014438 0.000029624 24 1 -0.000014487 0.000009742 -0.000015897 25 1 -0.000000462 0.000010145 -0.000019547 26 1 -0.000000027 0.000011091 0.000001424 27 1 0.000048499 0.000064204 -0.000014933 28 1 0.000001199 0.000003048 -0.000000419 29 1 0.000006311 0.000006874 0.000002880 30 1 0.000008580 0.000004380 -0.000002452 31 1 -0.000007429 -0.000004455 -0.000014348 32 1 -0.000014819 -0.000002005 -0.000000041 33 1 -0.000028249 -0.000042863 -0.000020130 34 1 -0.000003663 0.000006521 0.000000283 35 1 0.000023407 0.000005653 0.000009821 36 1 0.000012310 0.000005343 -0.000008314 37 1 -0.000003745 0.000003243 -0.000003607 38 1 -0.000008055 0.000004791 -0.000017214 39 1 -0.000002096 0.000002054 0.000009003 40 1 -0.000002101 -0.000001517 0.000000068 41 1 -0.000000887 0.000004275 0.000000930 42 1 0.000003985 -0.000002556 -0.000000935 ------------------------------------------------------------------- Cartesian Forces: Max 0.014071035 RMS 0.001807107 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000114( 1) 3 N 2 -0.000028( 2) 1 0.000332( 42) 4 C 3 -0.000109( 3) 2 0.000010( 43) 1 -0.000275( 82) 0 5 C 4 -0.000113( 4) 3 -0.000121( 44) 2 -0.000151( 83) 0 6 C 1 0.000134( 5) 2 0.000474( 45) 3 -0.000253( 84) 0 7 C 6 0.000159( 6) 1 -0.000187( 46) 2 -0.000139( 85) 0 8 Si 7 -0.000067( 7) 6 0.000747( 47) 1 0.000170( 86) 0 9 C 8 0.000031( 8) 7 0.000048( 48) 6 -0.000104( 87) 0 10 C 8 -0.000015( 9) 7 -0.000236( 49) 6 -0.000238( 88) 0 11 C 8 0.000001( 10) 7 -0.000064( 50) 6 0.000132( 89) 0 12 Si 7 -0.000105( 11) 6 0.001036( 51) 1 -0.023786( 90) 0 13 C 12 0.000023( 12) 7 -0.000432( 52) 6 0.000050( 91) 0 14 C 12 0.000035( 13) 7 0.000000( 53) 6 0.000170( 92) 0 15 C 12 0.000023( 14) 7 0.000009( 54) 6 -0.000048( 93) 0 16 C 3 0.000001( 15) 2 -0.000017( 55) 1 0.000005( 94) 0 17 H 1 -0.000006( 16) 2 -0.000044( 56) 3 0.000009( 95) 0 18 H 2 0.000001( 17) 1 0.000005( 57) 6 0.000012( 96) 0 19 H 4 -0.000001( 18) 3 0.000003( 58) 2 0.000003( 97) 0 20 H 5 -0.000060( 19) 4 -0.000036( 59) 3 -0.000004( 98) 0 21 H 7 -0.000007( 20) 6 0.000054( 60) 1 -0.000069( 99) 0 22 H 9 0.000013( 21) 8 0.000022( 61) 7 0.000007( 100) 0 23 H 9 0.000008( 22) 8 -0.000033( 62) 7 -0.000070( 101) 0 24 H 9 -0.000022( 23) 8 0.000004( 63) 7 -0.000016( 102) 0 25 H 10 0.000004( 24) 8 0.000029( 64) 7 0.000032( 103) 0 26 H 10 -0.000008( 25) 8 -0.000004( 65) 7 -0.000014( 104) 0 27 H 10 0.000071( 26) 8 -0.000057( 66) 7 0.000056( 105) 0 28 H 11 -0.000001( 27) 8 0.000005( 67) 7 -0.000003( 106) 0 29 H 11 0.000007( 28) 8 -0.000001( 68) 7 -0.000013( 107) 0 30 H 11 -0.000003( 29) 8 0.000001( 69) 7 0.000018( 108) 0 31 H 13 -0.000004( 30) 12 0.000033( 70) 7 0.000002( 109) 0 32 H 13 0.000013( 31) 12 -0.000008( 71) 7 -0.000012( 110) 0 33 H 13 0.000039( 32) 12 0.000001( 72) 7 0.000073( 111) 0 34 H 14 0.000001( 33) 12 -0.000012( 73) 7 0.000009( 112) 0 35 H 14 -0.000005( 34) 12 0.000052( 74) 7 -0.000008( 113) 0 36 H 14 -0.000002( 35) 12 0.000021( 75) 7 -0.000022( 114) 0 37 H 15 0.000001( 36) 12 0.000002( 76) 7 0.000011( 115) 0 38 H 15 -0.000019( 37) 12 0.000009( 77) 7 -0.000006( 116) 0 39 H 15 0.000002( 38) 12 0.000013( 78) 7 0.000013( 117) 0 40 H 16 0.000000( 39) 3 0.000000( 79) 2 -0.000005( 118) 0 41 H 16 0.000001( 40) 3 0.000002( 80) 2 -0.000008( 119) 0 42 H 16 -0.000001( 41) 3 -0.000001( 81) 2 -0.000009( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.023785608 RMS 0.002176578 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 31 out of a maximum of 130 on scan point 5 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 2 3 4 6 5 7 8 10 9 11 13 12 15 17 16 14 18 20 19 22 21 23 24 25 26 27 28 29 31 30 Trust test=-7.97D-01 RLast= 1.11D-01 DXMaxT set to 5.00D-02 Eigenvalues --- 0.00020 0.00067 0.00101 0.00198 0.00352 Eigenvalues --- 0.00461 0.00601 0.01221 0.03049 0.03606 Eigenvalues --- 0.04122 0.06014 0.07602 0.07644 0.07741 Eigenvalues --- 0.07805 0.07859 0.07998 0.08103 0.08134 Eigenvalues --- 0.08183 0.08411 0.08578 0.08789 0.09191 Eigenvalues --- 0.09807 0.10388 0.12099 0.12316 0.15639 Eigenvalues --- 0.16759 0.17321 0.17778 0.18323 0.18480 Eigenvalues --- 0.18645 0.19087 0.19536 0.19818 0.20023 Eigenvalues --- 0.20347 0.20520 0.20943 0.21764 0.22227 Eigenvalues --- 0.23035 0.24093 0.24299 0.26030 0.28244 Eigenvalues --- 0.29720 0.30003 0.30184 0.30310 0.31072 Eigenvalues --- 0.31119 0.31383 0.31687 0.31913 0.32326 Eigenvalues --- 0.32470 0.32619 0.32846 0.33412 0.33629 Eigenvalues --- 0.33732 0.34019 0.34119 0.34377 0.34964 Eigenvalues --- 0.35112 0.35156 0.35666 0.36398 0.37335 Eigenvalues --- 0.37642 0.38278 0.38313 0.38348 0.38397 Eigenvalues --- 0.38413 0.38474 0.38511 0.38520 0.38561 Eigenvalues --- 0.38609 0.38750 0.38850 0.39037 0.39175 Eigenvalues --- 0.39292 0.39439 0.39503 0.39757 0.40310 Eigenvalues --- 0.40705 0.40933 0.41156 0.41247 0.41318 Eigenvalues --- 0.41621 0.43691 0.44553 0.44665 0.47254 Eigenvalues --- 0.48064 0.48410 0.49213 0.51829 0.56219 Eigenvalues --- 0.57999 0.59890 0.61783 0.73932 0.77565 Eigenvalues --- 0.82011 2.06693 3.45845 24.159151000.00000 RFO step: Lambda=-1.56776040D-06. Quartic linear search produced a step of -0.63203. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.58281 0.00011 0.00009 -0.00005 0.00004 2.58285 r2 2.53265 -0.00003 -0.00016 0.00003 -0.00013 2.53252 r3 2.54690 -0.00011 0.00011 -0.00005 0.00005 2.54695 r4 2.57093 -0.00011 -0.00014 0.00003 -0.00011 2.57083 r5 2.64505 0.00013 -0.00009 0.00006 -0.00002 2.64503 r6 2.87235 0.00016 0.00000 0.00000 0.00000 2.87236 r7 3.65254 -0.00007 -0.00011 -0.00007 -0.00019 3.65236 r8 3.58486 0.00003 -0.00050 -0.00044 -0.00093 3.58393 r9 3.55679 -0.00002 0.00007 0.00010 0.00017 3.55696 r10 3.55889 0.00000 0.00006 0.00006 0.00012 3.55901 r11 3.70422 -0.00011 0.00021 -0.00005 0.00016 3.70438 r12 3.55075 0.00002 0.00016 -0.00006 0.00010 3.55085 r13 3.57537 0.00004 -0.00054 0.00021 -0.00033 3.57504 r14 3.55969 0.00002 0.00015 0.00002 0.00018 3.55987 r15 2.82560 0.00000 0.00001 -0.00001 0.00001 2.82561 r16 2.01071 -0.00001 0.00001 -0.00001 0.00001 2.01071 r17 2.01967 0.00000 -0.00001 0.00001 0.00000 2.01967 r18 2.02099 0.00000 0.00001 -0.00001 0.00000 2.02099 r19 2.01484 -0.00006 0.00000 -0.00001 0.00000 2.01484 r20 2.07726 -0.00001 -0.00003 -0.00001 -0.00004 2.07722 r21 2.05573 0.00001 0.00012 0.00009 0.00021 2.05594 r22 2.05302 0.00001 -0.00024 -0.00021 -0.00044 2.05258 r23 2.05666 -0.00002 0.00006 0.00005 0.00011 2.05678 r24 2.05677 0.00000 -0.00002 -0.00002 -0.00004 2.05674 r25 2.05752 -0.00001 -0.00003 -0.00002 -0.00005 2.05747 r26 2.04543 0.00007 0.00011 0.00005 0.00016 2.04559 r27 2.05644 0.00000 0.00000 -0.00002 -0.00001 2.05643 r28 2.05479 0.00001 -0.00001 0.00006 0.00005 2.05484 r29 2.05670 0.00000 -0.00007 -0.00003 -0.00010 2.05660 r30 2.05825 0.00000 -0.00002 0.00000 -0.00002 2.05823 r31 2.05058 0.00001 0.00005 0.00002 0.00007 2.05066 r32 2.05183 0.00004 -0.00005 -0.00001 -0.00006 2.05176 r33 2.05647 0.00000 0.00010 -0.00003 0.00007 2.05654 r34 2.05658 0.00000 -0.00005 -0.00002 -0.00006 2.05652 r35 2.05385 0.00000 -0.00005 0.00007 0.00002 2.05387 r36 2.05621 0.00000 -0.00001 0.00000 -0.00001 2.05620 r37 2.05395 -0.00002 -0.00014 0.00000 -0.00015 2.05380 r38 2.05617 0.00000 0.00002 0.00002 0.00004 2.05620 r39 2.03925 0.00000 0.00009 -0.00005 0.00003 2.03929 r40 2.03653 0.00000 -0.00002 0.00002 -0.00001 2.03652 r41 2.03968 0.00000 -0.00007 0.00004 -0.00003 2.03965 a1 2.12167 0.00033 0.00000 0.00000 -0.00001 2.12166 a2 2.08306 0.00001 -0.00001 -0.00004 -0.00004 2.08302 a3 2.11824 -0.00012 -0.00003 0.00002 -0.00001 2.11823 a4 2.11344 0.00047 0.00008 0.00007 0.00015 2.11359 a5 2.15872 -0.00019 0.00005 0.00001 0.00006 2.15878 a6 2.05880 0.00075 0.00035 0.00053 0.00088 2.05968 a7 1.92099 0.00005 -0.00015 0.00044 0.00029 1.92129 a8 1.89822 -0.00024 -0.00027 0.00023 -0.00004 1.89818 a9 1.93325 -0.00006 0.00076 -0.00032 0.00044 1.93370 a10 1.92120 0.00104 0.00116 -0.00005 0.00110 1.92230 a11 1.97032 -0.00043 0.00012 0.00005 0.00016 1.97048 a12 1.91870 0.00000 -0.00115 -0.00030 -0.00145 1.91726 a13 1.88946 0.00001 0.00110 -0.00012 0.00098 1.89044 a14 2.11394 -0.00002 0.00028 -0.00017 0.00011 2.11405 a15 2.05703 -0.00004 -0.00006 -0.00002 -0.00009 2.05695 a16 2.12037 0.00001 -0.00006 0.00002 -0.00004 2.12033 a17 2.03578 0.00000 -0.00004 0.00004 0.00000 2.03578 a18 2.06381 -0.00004 0.00002 -0.00007 -0.00006 2.06375 a19 1.81594 0.00005 -0.00040 0.00004 -0.00036 1.81558 a20 1.89519 0.00002 -0.00035 -0.00035 -0.00069 1.89450 a21 1.99593 -0.00003 0.00207 0.00191 0.00398 1.99991 a22 1.95958 0.00000 -0.00162 -0.00148 -0.00310 1.95648 a23 1.89446 0.00003 0.00031 0.00007 0.00038 1.89484 a24 1.95286 0.00000 0.00048 0.00033 0.00080 1.95367 a25 1.99212 -0.00006 -0.00079 -0.00037 -0.00116 1.99096 a26 1.92288 0.00001 -0.00021 0.00008 -0.00013 1.92275 a27 1.95411 0.00000 -0.00024 -0.00035 -0.00059 1.95352 a28 1.97002 0.00000 0.00065 0.00036 0.00101 1.97103 a29 1.87883 0.00003 0.00026 -0.00001 0.00025 1.87908 a30 1.98504 -0.00001 -0.00001 -0.00023 -0.00025 1.98480 a31 1.96753 0.00000 -0.00014 0.00022 0.00007 1.96761 a32 1.89513 -0.00001 -0.00031 0.00023 -0.00008 1.89505 a33 1.96772 0.00005 -0.00110 0.00056 -0.00054 1.96718 a34 1.98491 0.00002 0.00197 -0.00088 0.00110 1.98600 a35 1.91849 0.00000 -0.00044 0.00011 -0.00033 1.91816 a36 1.97506 0.00001 0.00064 -0.00007 0.00057 1.97562 a37 1.94307 0.00001 -0.00015 -0.00002 -0.00017 1.94290 a38 1.90251 0.00000 0.00013 -0.00008 0.00004 1.90255 a39 1.89920 0.00000 -0.00002 0.00002 -0.00001 1.89919 a40 1.90308 0.00000 -0.00013 0.00007 -0.00005 1.90302 d1 -0.00716 -0.00027 0.00009 0.00004 0.00012 -0.00703 d2 0.01114 -0.00015 -0.00021 -0.00011 -0.00032 0.01082 d3 -0.02159 -0.00025 0.00029 -0.00001 0.00028 -0.02132 d4 3.06725 -0.00014 -0.00085 -0.00031 -0.00117 3.06608 d6 5.46160 -0.00010 -0.00403 -0.00335 -0.00738 5.45422 d7 3.44852 -0.00024 -0.00317 -0.00270 -0.00587 3.44265 d8 1.30579 0.00013 -0.00278 -0.00227 -0.00504 1.30074 d10 3.44412 0.00005 0.00967 0.00007 0.00974 3.45386 d11 1.36240 0.00017 0.01072 -0.00031 0.01040 1.37280 d12 5.54140 -0.00005 0.00971 -0.00014 0.00957 5.55097 d13 3.13573 0.00000 0.00259 -0.00148 0.00111 3.13684 d14 3.14244 0.00001 0.00046 0.00007 0.00053 3.14298 d15 3.12974 0.00001 0.00021 0.00004 0.00025 3.12999 d16 3.16284 0.00000 -0.00023 0.00002 -0.00021 3.16262 d17 3.17289 0.00000 -0.00072 0.00019 -0.00053 3.17236 d18 4.23756 -0.00007 -0.00084 -0.00044 -0.00127 4.23629 d19 3.67398 0.00001 -0.01921 -0.01979 -0.03900 3.63498 d20 1.60253 -0.00007 -0.02068 -0.02110 -0.04178 1.56075 d21 5.73284 -0.00002 -0.02048 -0.02102 -0.04150 5.69134 d22 2.86781 0.00003 -0.00422 -0.00480 -0.00902 2.85879 d23 0.81435 -0.00001 -0.00474 -0.00505 -0.00979 0.80456 d24 4.95150 0.00006 -0.00454 -0.00495 -0.00949 4.94202 d25 3.13470 0.00000 -0.00124 -0.00286 -0.00410 3.13060 d26 1.05516 -0.00001 -0.00089 -0.00269 -0.00358 1.05158 d27 5.22353 0.00002 -0.00104 -0.00260 -0.00363 5.21990 d28 3.08695 0.00000 -0.00331 0.00235 -0.00096 3.08599 d29 1.02047 -0.00001 -0.00346 0.00252 -0.00094 1.01953 d30 5.14413 0.00007 -0.00326 0.00256 -0.00071 5.14342 d31 2.71474 0.00001 0.01564 -0.00546 0.01018 2.72492 d32 0.65404 -0.00001 0.01619 -0.00592 0.01027 0.66431 d33 4.77657 -0.00002 0.01637 -0.00576 0.01061 4.78718 d34 3.19712 0.00001 0.00171 0.00027 0.00198 3.19910 d35 1.10671 -0.00001 0.00162 0.00020 0.00181 1.10853 d36 5.26772 0.00001 0.00126 0.00032 0.00158 5.26930 d37 2.18210 0.00000 -0.02864 0.01745 -0.01119 2.17091 d38 6.38047 -0.00001 -0.02932 0.01785 -0.01147 6.36900 d39 4.29108 -0.00001 -0.02852 0.01736 -0.01116 4.27992 d5 6.20997 0.00017 -0.00212 0.00005 -0.00207 6.20790 d9 2.35619 -0.02379 0.00000 0.00000 0.00000 2.35619 Item Value Threshold Converged? Maximum Force 0.001036 0.002500 YES RMS Force 0.000152 0.001667 YES Maximum Displacement 0.041783 0.010000 NO RMS Displacement 0.007344 0.006667 NO Predicted change in Energy=-2.475185D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.366786( 1) 3 3 N 2 1.340150( 2) 1 121.562( 42) 4 4 C 3 1.347790( 3) 2 119.348( 43) 1 -0.403( 82) 0 5 5 C 4 1.360423( 4) 3 121.366( 44) 2 0.620( 83) 0 6 6 C 1 1.399688( 5) 2 121.100( 45) 3 -1.221( 84) 0 7 7 C 6 1.519986( 6) 1 123.689( 46) 2 175.674( 85) 0 8 8 Si 7 1.932745( 7) 6 118.011( 47) 1 355.686( 86) 0 9 9 C 8 1.896534( 8) 7 110.082( 48) 6 312.504( 87) 0 10 10 C 8 1.882262( 9) 7 108.758( 49) 6 197.249( 88) 0 11 11 C 8 1.883346( 10) 7 110.793( 50) 6 74.527( 89) 0 12 12 Si 7 1.960276( 11) 6 110.140( 51) 1 135.000( 90) 0 13 13 C 12 1.879027( 12) 7 112.900( 52) 6 197.892( 91) 0 14 14 C 12 1.891829( 13) 7 109.851( 53) 6 78.656( 92) 0 15 15 C 12 1.883802( 14) 7 108.314( 54) 6 318.047( 93) 0 16 16 C 3 1.495247( 15) 2 121.126( 55) 1 179.728( 94) 0 17 17 H 1 1.064023( 16) 2 117.854( 56) 3 180.079( 95) 0 18 18 H 2 1.068763( 17) 1 121.486( 57) 6 179.335( 96) 0 19 19 H 4 1.069463( 18) 3 116.642( 58) 2 181.205( 97) 0 20 20 H 5 1.066205( 19) 4 118.244( 59) 3 181.763( 98) 0 21 21 H 7 1.099218( 20) 6 104.025( 60) 1 242.721( 99) 0 22 22 H 9 1.087958( 21) 8 108.547( 61) 7 208.269(100) 0 23 23 H 9 1.086179( 22) 8 114.587( 62) 7 89.424(101) 0 24 24 H 9 1.088399( 23) 8 112.098( 63) 7 326.090(102) 0 25 25 H 10 1.088379( 24) 8 108.566( 64) 7 163.797(103) 0 26 26 H 10 1.088768( 25) 8 111.937( 65) 7 46.098(104) 0 27 27 H 10 1.082478( 26) 8 114.074( 66) 7 283.157(105) 0 28 28 H 11 1.088217( 27) 8 110.165( 67) 7 179.370(106) 0 29 29 H 11 1.087376( 28) 8 111.928( 68) 7 60.251(107) 0 30 30 H 11 1.088306( 29) 8 112.932( 69) 7 299.078(108) 0 31 31 H 13 1.089170( 30) 12 107.663( 70) 7 176.814(109) 0 32 32 H 13 1.085160( 31) 12 113.721( 71) 7 58.415(110) 0 33 33 H 13 1.085746( 32) 12 112.736( 72) 7 294.696(111) 0 34 34 H 14 1.088273( 33) 12 108.578( 73) 7 156.126(112) 0 35 35 H 14 1.088262( 34) 12 112.711( 74) 7 38.062(113) 0 36 36 H 14 1.086861( 35) 12 113.790( 75) 7 274.285(114) 0 37 37 H 15 1.088094( 36) 12 109.902( 76) 7 183.295(115) 0 38 38 H 15 1.086826( 37) 12 113.195( 77) 7 63.514(116) 0 39 39 H 15 1.088096( 38) 12 111.320( 78) 7 301.909(117) 0 40 40 H 16 1.079145( 39) 3 109.008( 79) 2 124.384(118) 0 41 41 H 16 1.077679( 40) 3 108.816( 80) 2 364.917(119) 0 42 42 H 16 1.079336( 41) 3 109.035( 81) 2 245.221(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.366786 3 7 0 1.141905 0.000000 2.068253 4 6 0 2.319670 -0.008260 1.413013 5 6 0 2.373760 -0.004033 0.053672 6 6 0 1.198239 0.025549 -0.722978 7 6 0 1.270791 -0.068331 -2.238327 8 14 0 -0.374630 -0.359620 -3.209533 9 6 0 -1.361776 -1.768167 -2.410546 10 6 0 0.044321 -0.955897 -4.944999 11 6 0 -1.411060 1.212223 -3.255518 12 14 0 2.522172 1.268400 -2.938237 13 6 0 2.289496 1.597512 -4.773527 14 6 0 4.300705 0.666046 -2.708008 15 6 0 2.250006 2.880895 -2.003093 16 6 0 1.130529 0.006083 3.563444 17 1 0 -0.940742 0.001303 -0.497141 18 1 0 -0.911363 -0.008856 1.924992 19 1 0 3.203303 -0.028009 2.015137 20 1 0 3.331600 -0.039874 -0.413289 21 1 0 1.827907 -0.998082 -2.421261 22 1 0 -1.965346 -2.246887 -3.178780 23 1 0 -2.049120 -1.452712 -1.630910 24 1 0 -0.713929 -2.536723 -1.993138 25 1 0 -0.850364 -1.389453 -5.387872 26 1 0 0.801898 -1.737808 -4.934615 27 1 0 0.382424 -0.172705 -5.611374 28 1 0 -2.329159 1.040009 -3.813776 29 1 0 -0.887004 2.030025 -3.744345 30 1 0 -1.699021 1.559400 -2.265085 31 1 0 2.983075 2.387599 -5.058135 32 1 0 1.293176 1.940729 -5.032605 33 1 0 2.521750 0.732788 -5.387655 34 1 0 4.933100 1.164488 -3.440108 35 1 0 4.407329 -0.403607 -2.877684 36 1 0 4.720019 0.899870 -1.732935 37 1 0 2.892268 3.658675 -2.411147 38 1 0 2.473939 2.803636 -0.942397 39 1 0 1.223133 3.226950 -2.101736 40 1 0 1.701940 -0.835920 3.922714 41 1 0 0.111364 -0.077435 3.903620 42 1 0 1.557769 0.932833 3.914963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366786 0.000000 3 N 2.362545 1.340150 0.000000 4 C 2.716163 2.320145 1.347790 0.000000 5 C 2.374370 2.712752 2.361360 1.360423 0.000000 6 C 1.399688 2.409055 2.791917 2.412717 1.409223 7 C 2.574818 3.823143 4.309050 3.799478 2.544393 8 Si 3.251273 4.605689 5.503111 5.361962 4.281192 9 C 3.285054 4.387379 5.427198 5.591951 4.810278 10 C 5.036737 6.383913 7.162691 6.819057 5.596342 11 C 3.749530 4.982597 6.027409 6.099435 5.172513 12 Si 4.074731 5.148147 5.345926 4.539190 3.254633 13 C 5.529955 6.745168 7.118917 6.391611 5.086640 14 C 5.125718 5.961848 5.764921 4.621905 3.433511 15 C 4.168269 4.971737 5.109139 4.474578 3.545195 16 C 3.738485 2.470514 1.495247 2.457360 3.723470 17 H 1.064023 2.087874 3.304340 3.778764 3.359962 18 H 2.129848 1.068763 2.058279 3.271345 3.780727 19 H 3.784536 3.268377 2.062272 1.069463 2.129803 20 H 3.357373 3.777541 3.309744 2.088152 1.066205 21 H 3.193731 4.322813 4.650000 3.990392 2.722385 22 H 4.360703 5.438130 6.498836 6.667636 5.857217 23 H 2.994851 3.910940 5.096746 5.517085 4.949581 24 H 3.304127 4.270099 5.135560 5.215142 4.487513 25 H 5.628754 6.948317 7.841781 7.629472 6.474934 26 H 5.292773 6.585642 7.223278 6.751840 5.509967 27 H 5.627041 6.990765 7.719023 7.288482 6.007214 28 H 4.588190 5.774498 6.908558 7.073175 6.177753 29 H 4.350620 5.570587 6.482574 6.405911 5.403231 30 H 3.232493 4.302196 5.411138 5.668848 4.940497 31 H 6.339092 7.475224 7.737955 6.932243 5.676419 32 H 5.546697 6.811090 7.362846 6.811625 5.551574 33 H 5.993582 7.246977 7.617842 6.843907 5.492982 34 H 6.125835 6.985538 6.787580 5.635436 4.485773 35 H 5.279063 6.132126 5.940386 4.787974 3.589973 36 H 5.107975 5.718095 5.297329 4.059970 3.084467 37 H 5.250214 6.001991 6.042739 5.329022 4.445178 38 H 3.856017 4.394665 4.324200 3.671310 2.980804 39 H 4.040614 4.892843 5.273388 4.901269 4.050800 40 H 4.356954 3.182472 2.109840 2.713892 4.014083 41 H 3.905976 2.540457 2.106320 3.329343 4.466086 42 H 4.315525 3.128902 2.110321 2.779551 4.056245 6 7 8 9 10 6 C 0.000000 7 C 1.519986 0.000000 8 Si 2.967361 1.932745 0.000000 9 C 3.552321 3.138393 1.896534 0.000000 10 C 4.485557 3.101302 1.882262 3.010041 0.000000 11 C 3.824971 3.141150 1.883346 3.098247 3.110181 12 Si 2.864411 1.960276 3.333994 4.958251 3.887716 13 C 4.479828 3.200006 3.657050 5.499388 3.404425 14 C 3.738432 3.152822 4.812720 6.170702 5.074606 15 C 3.301198 3.116430 4.341100 5.901251 5.314210 16 C 4.287001 5.803943 6.947839 6.711789 8.631272 17 H 2.151007 2.815574 2.794248 2.639965 4.655108 18 H 3.385757 4.700910 5.174405 4.700525 7.000500 19 H 3.394175 4.672064 6.341037 6.592023 7.699587 20 H 2.156714 2.752909 4.653747 5.385519 5.672892 21 H 2.080496 1.099218 2.424908 3.281345 3.090666 22 H 4.604694 4.012872 2.468421 1.087958 2.970682 23 H 3.681703 3.647913 2.547708 1.086179 3.951266 24 H 3.440193 3.176821 2.516847 1.088399 3.433284 25 H 5.287745 4.020485 2.456021 3.044575 1.088379 26 H 4.583056 3.205773 2.501905 3.324655 1.088768 27 H 4.959967 3.489633 2.525254 3.979074 1.082478 28 H 4.798406 4.082904 2.478761 3.284926 3.301018 29 H 4.182681 3.365601 2.501790 4.053479 3.350324 30 H 3.622832 3.386740 2.515677 3.347775 4.067911 31 H 5.249619 4.112764 4.715795 6.569463 4.452868 32 H 4.716971 3.441630 3.375911 5.261167 3.155591 33 H 4.900110 3.482091 3.785048 5.495428 3.030718 34 H 4.757012 4.046805 5.527031 7.020394 5.537227 35 H 3.889111 3.218549 4.793662 5.946664 4.859491 36 H 3.766614 3.618011 5.451798 6.675763 5.968532 37 H 4.349626 4.068123 5.239918 6.895470 5.985439 38 H 3.064853 3.372713 4.822908 6.145695 6.004828 39 H 3.485766 3.298456 4.079651 5.632790 5.193260 40 H 4.751663 6.223625 7.443652 7.096875 9.022108 41 H 4.753663 6.250429 7.135318 6.700553 8.892371 42 H 4.739507 6.240806 7.494201 7.472029 9.184593 11 12 13 14 15 11 C 0.000000 12 Si 3.946409 0.000000 13 C 4.018322 1.879027 0.000000 14 C 5.763882 1.891829 3.029680 0.000000 15 C 4.213839 1.883802 3.053513 3.099651 0.000000 16 C 7.376497 6.767716 8.566268 7.058094 6.364284 17 H 3.048963 4.422246 5.591941 5.727354 4.554208 18 H 5.345879 6.088641 7.595793 7.006129 5.811606 19 H 7.114094 5.165320 7.040122 4.898378 5.051402 20 H 5.669113 2.956708 4.772704 2.589059 3.496887 21 H 4.009033 2.426151 3.533176 2.994373 3.924219 22 H 3.504079 5.705517 5.952000 6.926052 6.741334 23 H 3.185647 5.478162 6.164697 6.780084 6.115648 24 H 4.016739 5.083751 5.817476 5.992939 6.175402 25 H 3.410284 4.943571 4.376997 6.159566 6.269362 26 H 4.052066 3.997769 3.655579 4.793531 5.658909 27 H 3.268741 3.714965 2.733602 4.948329 5.082522 28 H 1.088217 4.934992 4.750148 6.731840 5.257013 29 H 1.087376 3.585019 3.366962 5.463219 3.687379 30 H 1.088306 4.284424 4.711900 6.082021 4.172505 31 H 4.892786 2.441106 1.089170 3.197341 3.180253 32 H 3.316874 2.519689 1.085160 4.009215 3.313213 33 H 4.499207 2.507295 1.085746 3.217086 4.017894 34 H 6.347025 2.464801 2.992350 1.088273 3.494290 35 H 6.050398 2.520534 3.476193 1.088262 4.025780 36 H 6.325026 2.533594 3.954662 1.086861 3.177799 37 H 5.021625 2.475522 3.192580 3.320791 1.088094 38 H 4.793365 2.518463 4.020735 3.320203 1.086826 39 H 3.511312 2.494625 3.306156 4.049352 1.088096 40 H 8.087811 7.223129 9.049388 7.278458 7.016429 41 H 7.431976 7.377959 9.101791 7.862377 6.943685 42 H 7.765810 6.928855 8.744546 7.173466 6.268773 16 17 18 19 20 16 C 0.000000 17 H 4.558348 0.000000 18 H 2.618029 2.422332 0.000000 19 H 2.587433 4.846184 4.115698 0.000000 20 H 4.545463 4.273363 4.844714 2.431841 0.000000 21 H 6.108304 3.516593 5.231833 4.744932 2.685369 22 H 7.753574 3.646281 5.671697 7.656052 6.369968 23 H 6.262553 2.151301 4.002955 6.550678 5.694810 24 H 6.383063 2.954831 4.666993 6.140409 5.009639 25 H 9.273485 5.085433 7.442295 8.549286 6.637520 26 H 8.681369 5.074690 7.278650 7.549120 5.452042 27 H 9.207004 5.285492 7.648368 8.132771 5.977908 28 H 8.213515 3.742551 6.003642 8.107097 6.691312 29 H 7.846691 3.829221 6.024865 7.357835 5.759951 30 H 6.662650 2.475537 4.542750 6.698727 5.594102 31 H 9.134285 6.472512 8.347077 7.477622 5.252494 32 H 8.812569 5.414998 7.554405 7.562750 5.423657 33 H 9.087672 6.036642 8.112405 7.472928 5.098744 34 H 8.053024 6.672036 8.019899 5.845848 3.630004 35 H 7.238328 5.867947 7.177047 5.052766 2.713436 36 H 6.460257 5.863345 6.776332 4.148425 2.133610 37 H 7.220865 5.633094 6.835239 5.768913 4.226549 38 H 5.471167 4.439749 5.252838 4.158989 3.016802 39 H 6.517425 4.202604 5.589370 5.609320 4.238943 40 H 1.079145 5.217262 3.391797 2.558449 4.700042 41 H 1.077679 4.525464 2.228373 3.623382 5.385818 42 H 1.079336 5.155285 3.308078 2.690787 4.777698 21 22 23 24 25 21 H 0.000000 22 H 4.064741 0.000000 23 H 3.982798 1.741733 0.000000 24 H 3.001939 1.748084 1.757561 0.000000 25 H 4.015855 2.618868 3.944082 3.585954 0.000000 26 H 2.813688 3.316589 4.373105 3.404157 1.748360 27 H 3.598263 3.966329 4.836829 4.458946 1.746480 28 H 4.834679 3.367383 3.325204 4.326280 3.250677 29 H 4.276766 4.446871 4.236339 4.894064 3.794122 30 H 4.359396 3.923467 3.097994 4.221680 4.378099 31 H 4.444137 7.035432 7.198391 6.878298 5.391670 32 H 3.967577 5.620566 5.853025 5.771863 3.976316 33 H 3.503830 5.821651 6.307328 5.716823 3.984352 34 H 3.918798 7.700281 7.672960 6.905188 6.615501 35 H 2.686101 6.640733 6.658888 5.617819 5.908999 36 H 3.527084 7.529054 7.167028 6.434723 7.044766 37 H 4.776856 7.685137 7.152087 7.180692 6.953545 38 H 4.130067 7.086357 6.248889 6.307614 6.956669 39 H 4.280041 6.425677 5.729620 6.081441 6.034009 40 H 6.347297 8.116097 6.730054 6.612598 9.669937 41 H 6.618023 7.692830 6.098369 6.442124 9.432823 42 H 6.629414 8.534878 7.032580 7.218316 9.886094 26 27 28 29 30 26 H 0.000000 27 H 1.755992 0.000000 28 H 4.333136 3.471990 0.000000 29 H 4.297173 3.154246 1.750647 0.000000 30 H 4.924690 4.304677 1.750795 1.751875 0.000000 31 H 4.668165 3.691154 5.619988 4.102611 5.514441 32 H 3.712491 2.372982 3.926595 2.533924 4.093631 33 H 3.044171 2.333813 5.109090 4.000362 5.314945 34 H 5.265330 5.216429 7.272932 5.891971 6.746974 35 H 4.360068 4.870959 6.952738 5.890979 6.443305 36 H 5.706117 5.916708 7.351221 6.063144 6.474738 37 H 6.313443 5.587508 6.007336 4.325831 5.050566 38 H 6.273615 5.918817 5.867278 4.443571 4.550959 39 H 5.731620 4.958025 4.509165 2.929756 3.368440 40 H 8.948506 9.647788 8.923125 8.584874 7.456069 41 H 9.019317 9.519331 8.170866 7.995592 6.633977 42 H 9.274626 9.662026 8.651769 8.114538 7.013720 31 32 33 34 35 31 H 0.000000 32 H 1.748172 0.000000 33 H 1.749230 1.759141 0.000000 34 H 2.813647 4.048166 3.129523 0.000000 35 H 3.817551 4.453936 3.338676 1.746905 0.000000 36 H 4.035748 4.869750 4.268171 1.740651 1.762747 37 H 2.937759 3.518590 4.190191 3.383005 4.360642 38 H 4.167925 4.343802 4.904184 3.869475 4.215417 39 H 3.541497 3.201447 4.324872 4.450713 4.891027 40 H 9.627462 9.384807 9.477125 8.285721 7.331537 41 H 9.728112 9.237196 9.632976 8.872534 8.034164 42 H 9.201321 9.008043 9.354570 8.095900 7.486395 36 37 38 39 40 36 H 0.000000 37 H 3.378113 0.000000 38 H 3.048630 1.750233 0.000000 39 H 4.216578 1.751608 1.757207 0.000000 40 H 6.641395 7.857229 6.124676 7.282182 0.000000 41 H 7.346127 7.846542 6.112792 6.944012 1.762270 42 H 6.472994 7.016463 5.285189 6.447916 1.774636 41 42 41 H 0.000000 42 H 1.764329 0.000000 Interatomic angles: C1-C2-N3=121.5622 C2-N3-C4=119.3481 N3-C4-C5=121.3656 C2-C1-C6=121.0996 C1-C6-C7=123.6891 C6-C7-Si8=118.011 C7-Si8-C9=110.0816 C7-Si8-C10=108.7576 C9-Si8-C10=105.6052 C7-Si8-C11=110.7927 C9-Si8-C11=110.1026 C10-Si8-C11=111.3686 C6-C7-Si12=110.1397 Si8-C7-Si12=117.8284 C7-Si12-C13=112.9 C7-Si12-C14=109.8507 C13-Si12-C14=106.9205 C7-Si12-C15=108.3142 C13-Si12-C15=108.4842 C14-Si12-C15=110.3623 C2-N3-C16=121.126 C4-N3-C16=119.5257 C2-C1-H17=117.8545 C6-C1-H17=121.0329 C1-C2-H18=121.486 N3-C2-H18=116.9495 N3-C4-H19=116.6415 C5-C4-H19=121.9902 C4-C5-H20=118.2442 C6-C7-H21=104.0251 Si8-C7-H21=102.7313 Si12-C7-H21=101.1755 Si8-C9-H22=108.5466 Si8-C9-H23=114.5867 H22-C9-H23=106.4733 Si8-C9-H24=112.098 H22-C9-H24=106.8765 H23-C9-H24=107.8468 Si8-C10-H25=108.5663 Si8-C10-H26=111.9368 H25-C10-H26=106.8449 Si8-C10-H27=114.0736 H25-C10-H27=107.126 H26-C10-H27=107.9474 Si8-C11-H28=110.1654 Si8-C11-H29=111.9285 H28-C11-H29=107.158 Si8-C11-H30=112.9316 H28-C11-H30=107.1047 H29-C11-H30=107.2606 Si12-C13-H31=107.6634 Si12-C13-H32=113.7206 H31-C13-H32=107.0284 Si12-C13-H33=112.7355 H31-C13-H33=107.0805 H32-C13-H33=108.2556 Si12-C14-H34=108.5784 Si12-C14-H35=112.7113 H34-C14-H35=106.7598 Si12-C14-H36=113.7895 H34-C14-H36=106.308 H35-C14-H36=108.2725 Si12-C15-H37=109.9024 Si12-C15-H38=113.1949 H37-C15-H38=107.1692 Si12-C15-H39=111.3201 H37-C15-H39=107.2006 H38-C15-H39=107.7904 N3-C16-H40=109.0083 N3-C16-H41=108.8156 H40-C16-H41=109.5845 N3-C16-H42=109.0352 H40-C16-H42=110.605 H41-C16-H42=109.7601 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.555204 -1.140251 0.332143 2 6 0 2.916754 -1.152181 0.451079 3 7 0 3.668279 -0.133544 0.011091 4 6 0 3.070565 0.925474 -0.570079 5 6 0 1.718618 0.987745 -0.708320 6 6 0 0.888447 -0.047355 -0.233667 7 6 0 -0.610772 -0.010430 -0.481329 8 14 0 -1.632630 -1.607064 -0.104409 9 6 0 -0.777700 -3.121233 -0.861528 10 6 0 -3.297813 -1.478963 -0.972546 11 6 0 -1.843041 -1.843421 1.752162 12 14 0 -1.349466 1.708324 0.104244 13 6 0 -3.212913 1.660710 0.340980 14 6 0 -0.993235 3.036691 -1.194815 15 6 0 -0.550224 2.167195 1.747217 16 6 0 5.156764 -0.154121 0.151632 17 1 0 1.016418 -1.979570 0.702814 18 1 0 3.431381 -1.978830 0.891609 19 1 0 3.712665 1.704490 -0.923054 20 1 0 1.300352 1.835589 -1.201279 21 1 0 -0.698226 0.081013 -1.573240 22 1 0 -1.535319 -3.867345 -1.091709 23 1 0 -0.056227 -3.605720 -0.209965 24 1 0 -0.274891 -2.882504 -1.796838 25 1 0 -3.748119 -2.469244 -1.006290 26 1 0 -3.194409 -1.144099 -2.003365 27 1 0 -4.004179 -0.824260 -0.478412 28 1 0 -2.428779 -2.738426 1.952390 29 1 0 -2.366519 -1.008122 2.211110 30 1 0 -0.895487 -1.957344 2.275204 31 1 0 -3.523065 2.634133 0.718530 32 1 0 -3.542507 0.920255 1.062553 33 1 0 -3.749743 1.493065 -0.587757 34 1 0 -1.730333 3.830467 -1.090199 35 1 0 -1.077900 2.662029 -2.213036 36 1 0 -0.019893 3.507619 -1.084818 37 1 0 -0.984807 3.090214 2.125534 38 1 0 0.522489 2.324818 1.672164 39 1 0 -0.721621 1.399174 2.498695 40 1 0 5.603580 -0.015876 -0.820889 41 1 0 5.454762 -1.108542 0.553713 42 1 0 5.457848 0.635016 0.823627 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5545633 0.3061952 0.2305322 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1420.4812196243 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.66331172 A.U. after 10 cycles Convg = 0.4797D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000659923 0.010687337 -0.000698990 2 6 -0.000006301 -0.000006835 -0.000014109 3 7 0.000008404 0.000007783 0.000004836 4 6 -0.000004528 -0.000007329 0.000007017 5 6 0.000008470 0.000020015 -0.000017897 6 6 -0.001282785 -0.014149852 0.000821263 7 6 0.006953369 -0.000990213 0.000428964 8 14 -0.000009811 -0.000000944 -0.000029942 9 6 0.000008410 0.000010232 0.000007432 10 6 -0.000001445 -0.000005546 -0.000006451 11 6 0.000003151 0.000000045 0.000019059 12 14 -0.005053204 0.004440705 -0.000526972 13 6 0.000007218 0.000006803 -0.000003800 14 6 0.000017253 0.000024738 -0.000002566 15 6 0.000007203 -0.000013775 0.000005208 16 6 0.000003599 -0.000001978 -0.000000679 17 1 0.000025882 0.000002830 0.000012031 18 1 0.000001294 -0.000001603 0.000000288 19 1 0.000000237 0.000001566 0.000000723 20 1 0.000004460 -0.000004504 -0.000001547 21 1 0.000013800 0.000008433 -0.000003953 22 1 -0.000010100 0.000013046 0.000016703 23 1 -0.000016165 -0.000012419 -0.000031773 24 1 0.000005107 -0.000012878 0.000002500 25 1 0.000006204 -0.000003905 0.000004344 26 1 0.000004991 0.000001657 -0.000006079 27 1 -0.000020667 -0.000019334 0.000006920 28 1 -0.000001303 0.000001993 -0.000000119 29 1 0.000006727 0.000004556 0.000000209 30 1 -0.000000590 -0.000001181 0.000003350 31 1 -0.000000125 0.000003373 0.000003757 32 1 0.000008638 0.000001747 0.000003561 33 1 0.000008573 0.000008462 0.000002640 34 1 0.000004481 -0.000004996 0.000004363 35 1 -0.000007611 -0.000002791 -0.000004792 36 1 -0.000005720 -0.000004281 0.000002248 37 1 -0.000004620 0.000001704 -0.000005752 38 1 -0.000002426 -0.000000146 0.000004962 39 1 -0.000019987 -0.000002360 -0.000007364 40 1 -0.000002459 -0.000001918 0.000000660 41 1 0.000000265 0.000002655 -0.000000547 42 1 0.000002033 -0.000000892 0.000000295 ------------------------------------------------------------------- Cartesian Forces: Max 0.014149852 RMS 0.001809888 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000021( 1) 3 N 2 0.000014( 2) 1 -0.000032( 42) 4 C 3 0.000013( 3) 2 0.000018( 43) 1 0.000049( 82) 0 5 C 4 0.000020( 4) 3 0.000032( 44) 2 0.000035( 83) 0 6 C 1 -0.000031( 5) 2 -0.000071( 45) 3 0.000031( 84) 0 7 C 6 -0.000009( 6) 1 0.000073( 46) 2 0.000001( 85) 0 8 Si 7 0.000032( 7) 6 -0.000057( 47) 1 0.000006( 86) 0 9 C 8 0.000006( 8) 7 0.000073( 48) 6 0.000005( 87) 0 10 C 8 0.000007( 9) 7 0.000062( 49) 6 0.000071( 88) 0 11 C 8 0.000000( 10) 7 -0.000083( 50) 6 -0.000051( 89) 0 12 Si 7 0.000010( 11) 6 -0.000174( 51) 1 -0.023570( 90) 0 13 C 12 -0.000005( 12) 7 0.000131( 52) 6 -0.000003( 91) 0 14 C 12 0.000004( 13) 7 0.000017( 53) 6 -0.000012( 92) 0 15 C 12 -0.000011( 14) 7 -0.000079( 54) 6 -0.000061( 93) 0 16 C 3 0.000000( 15) 2 0.000008( 55) 1 -0.000003( 94) 0 17 H 1 -0.000029( 16) 2 0.000003( 56) 3 0.000005( 95) 0 18 H 2 -0.000001( 17) 1 0.000002( 57) 6 0.000003( 96) 0 19 H 4 0.000001( 18) 3 -0.000001( 58) 2 -0.000003( 97) 0 20 H 5 0.000005( 19) 4 -0.000001( 59) 3 0.000008( 98) 0 21 H 7 0.000001( 20) 6 0.000008( 60) 1 -0.000033( 99) 0 22 H 9 -0.000012( 21) 8 0.000014( 61) 7 -0.000037( 100) 0 23 H 9 -0.000016( 22) 8 0.000025( 62) 7 0.000060( 101) 0 24 H 9 0.000013( 23) 8 0.000007( 63) 7 -0.000008( 102) 0 25 H 10 -0.000005( 24) 8 0.000001( 64) 7 -0.000013( 103) 0 26 H 10 0.000002( 25) 8 0.000012( 65) 7 -0.000010( 104) 0 27 H 10 -0.000025( 26) 8 0.000012( 66) 7 -0.000027( 105) 0 28 H 11 0.000001( 27) 8 0.000005( 67) 7 0.000000( 106) 0 29 H 11 0.000007( 28) 8 -0.000005( 68) 7 -0.000008( 107) 0 30 H 11 0.000003( 29) 8 -0.000004( 69) 7 -0.000002( 108) 0 31 H 13 0.000001( 30) 12 -0.000008( 70) 7 -0.000006( 109) 0 32 H 13 -0.000008( 31) 12 -0.000002( 71) 7 0.000009( 110) 0 33 H 13 -0.000006( 32) 12 0.000001( 72) 7 -0.000020( 111) 0 34 H 14 -0.000003( 33) 12 0.000016( 73) 7 0.000000( 112) 0 35 H 14 0.000003( 34) 12 -0.000018( 74) 7 0.000005( 113) 0 36 H 14 -0.000001( 35) 12 -0.000007( 75) 7 0.000012( 114) 0 37 H 15 0.000001( 36) 12 -0.000002( 76) 7 0.000014( 115) 0 38 H 15 0.000004( 37) 12 0.000002( 77) 7 -0.000006( 116) 0 39 H 15 0.000019( 38) 12 -0.000021( 78) 7 0.000000( 117) 0 40 H 16 0.000000( 39) 3 0.000001( 79) 2 -0.000006( 118) 0 41 H 16 -0.000001( 40) 3 -0.000001( 80) 2 -0.000005( 119) 0 42 H 16 0.000000( 41) 3 0.000001( 81) 2 -0.000004( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.023569900 RMS 0.002151858 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 32 out of a maximum of 130 on scan point 5 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 2 3 4 6 5 7 8 10 9 11 13 12 15 17 16 14 18 20 19 22 21 23 24 25 26 27 28 29 31 30 32 Trust test= 5.07D-01 RLast= 6.84D-02 DXMaxT set to 5.00D-02 Eigenvalues --- 0.00024 0.00071 0.00107 0.00197 0.00352 Eigenvalues --- 0.00461 0.00602 0.01228 0.03048 0.03606 Eigenvalues --- 0.04121 0.06006 0.07602 0.07643 0.07741 Eigenvalues --- 0.07805 0.07859 0.07998 0.08102 0.08134 Eigenvalues --- 0.08183 0.08411 0.08576 0.08789 0.09191 Eigenvalues --- 0.09807 0.10388 0.12099 0.12316 0.15639 Eigenvalues --- 0.16759 0.17319 0.17778 0.18323 0.18480 Eigenvalues --- 0.18645 0.19087 0.19536 0.19817 0.20023 Eigenvalues --- 0.20346 0.20520 0.20943 0.21764 0.22226 Eigenvalues --- 0.23035 0.24093 0.24299 0.26030 0.28244 Eigenvalues --- 0.29720 0.30003 0.30184 0.30310 0.31072 Eigenvalues --- 0.31119 0.31383 0.31687 0.31913 0.32326 Eigenvalues --- 0.32470 0.32619 0.32846 0.33413 0.33629 Eigenvalues --- 0.33732 0.34019 0.34119 0.34377 0.34964 Eigenvalues --- 0.35112 0.35156 0.35666 0.36398 0.37335 Eigenvalues --- 0.37642 0.38278 0.38313 0.38348 0.38397 Eigenvalues --- 0.38413 0.38474 0.38511 0.38520 0.38561 Eigenvalues --- 0.38609 0.38750 0.38850 0.39037 0.39176 Eigenvalues --- 0.39292 0.39439 0.39503 0.39757 0.40310 Eigenvalues --- 0.40705 0.40933 0.41156 0.41247 0.41318 Eigenvalues --- 0.41621 0.43692 0.44553 0.44665 0.47254 Eigenvalues --- 0.48063 0.48410 0.49213 0.51829 0.56219 Eigenvalues --- 0.57998 0.59892 0.61783 0.73942 0.77597 Eigenvalues --- 0.82019 2.06699 3.45851 24.159161000.00000 RFO step: Lambda=-6.03806667D-07. Quartic linear search produced a step of -0.05041. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.58285 -0.00002 0.00000 0.00001 0.00001 2.58286 r2 2.53252 0.00001 -0.00001 0.00000 0.00000 2.53251 r3 2.54695 0.00001 0.00001 0.00002 0.00003 2.54698 r4 2.57083 0.00002 -0.00001 0.00000 -0.00001 2.57082 r5 2.64503 -0.00003 -0.00001 -0.00006 -0.00006 2.64496 r6 2.87236 -0.00001 0.00000 -0.00004 -0.00004 2.87232 r7 3.65236 0.00003 0.00000 0.00009 0.00009 3.65244 r8 3.58393 0.00001 0.00001 0.00003 0.00004 3.58397 r9 3.55696 0.00001 0.00000 0.00009 0.00009 3.55705 r10 3.55901 0.00000 0.00000 -0.00003 -0.00004 3.55897 r11 3.70438 0.00001 0.00001 0.00001 0.00002 3.70440 r12 3.55085 -0.00001 0.00001 -0.00003 -0.00002 3.55082 r13 3.57504 0.00000 -0.00003 0.00006 0.00003 3.57507 r14 3.55987 -0.00001 0.00000 -0.00004 -0.00003 3.55984 r15 2.82561 0.00000 0.00000 0.00000 0.00000 2.82561 r16 2.01071 -0.00003 0.00000 -0.00005 -0.00005 2.01066 r17 2.01967 0.00000 0.00000 -0.00001 -0.00001 2.01966 r18 2.02099 0.00000 0.00000 0.00001 0.00001 2.02100 r19 2.01484 0.00000 0.00000 0.00001 0.00001 2.01485 r20 2.07722 0.00000 0.00000 0.00002 0.00002 2.07724 r21 2.05594 -0.00001 0.00000 -0.00002 -0.00002 2.05592 r22 2.05258 -0.00002 0.00000 -0.00001 -0.00001 2.05257 r23 2.05678 0.00001 0.00000 0.00001 0.00001 2.05679 r24 2.05674 -0.00001 0.00000 -0.00003 -0.00003 2.05670 r25 2.05747 0.00000 0.00000 -0.00001 -0.00001 2.05747 r26 2.04559 -0.00002 0.00000 0.00001 0.00001 2.04560 r27 2.05643 0.00000 0.00000 0.00000 0.00000 2.05644 r28 2.05484 0.00001 0.00000 0.00001 0.00001 2.05485 r29 2.05660 0.00000 0.00000 0.00000 0.00000 2.05661 r30 2.05823 0.00000 0.00000 0.00001 0.00000 2.05824 r31 2.05066 -0.00001 0.00000 -0.00001 -0.00001 2.05065 r32 2.05176 -0.00001 0.00000 0.00000 0.00000 2.05176 r33 2.05654 0.00000 0.00000 -0.00003 -0.00002 2.05652 r34 2.05652 0.00000 0.00000 0.00002 0.00002 2.05654 r35 2.05387 0.00000 -0.00001 -0.00001 -0.00001 2.05385 r36 2.05620 0.00000 0.00000 0.00000 0.00000 2.05620 r37 2.05380 0.00000 0.00000 0.00002 0.00002 2.05382 r38 2.05620 0.00002 0.00000 0.00001 0.00001 2.05621 r39 2.03929 0.00000 0.00001 0.00003 0.00004 2.03933 r40 2.03652 0.00000 0.00000 -0.00001 -0.00001 2.03651 r41 2.03965 0.00000 0.00000 -0.00002 -0.00003 2.03962 a1 2.12166 -0.00003 0.00000 0.00000 0.00000 2.12166 a2 2.08302 0.00002 0.00000 0.00002 0.00002 2.08304 a3 2.11823 0.00003 0.00000 0.00000 0.00000 2.11823 a4 2.11359 -0.00007 0.00000 -0.00004 -0.00004 2.11355 a5 2.15878 0.00007 0.00000 0.00005 0.00005 2.15884 a6 2.05968 -0.00006 -0.00002 0.00012 0.00010 2.05978 a7 1.92129 0.00007 -0.00003 0.00013 0.00010 1.92139 a8 1.89818 0.00006 -0.00002 -0.00018 -0.00020 1.89798 a9 1.93370 -0.00008 0.00004 -0.00006 -0.00002 1.93368 a10 1.92230 -0.00017 0.00004 -0.00029 -0.00025 1.92205 a11 1.97048 0.00013 0.00000 -0.00005 -0.00005 1.97043 a12 1.91726 0.00002 -0.00002 0.00025 0.00023 1.91749 a13 1.89044 -0.00008 0.00004 -0.00021 -0.00017 1.89027 a14 2.11405 0.00001 0.00002 0.00010 0.00012 2.11416 a15 2.05695 0.00000 0.00000 0.00005 0.00005 2.05700 a16 2.12033 0.00000 0.00000 0.00001 0.00000 2.12033 a17 2.03578 0.00000 0.00000 -0.00003 -0.00003 2.03575 a18 2.06375 0.00000 0.00000 0.00003 0.00003 2.06378 a19 1.81558 0.00001 -0.00001 -0.00002 -0.00004 1.81555 a20 1.89450 0.00001 0.00001 -0.00013 -0.00012 1.89438 a21 1.99991 0.00002 -0.00004 -0.00013 -0.00017 1.99975 a22 1.95648 0.00001 0.00003 0.00038 0.00041 1.95689 a23 1.89484 0.00000 0.00001 0.00011 0.00011 1.89495 a24 1.95367 0.00001 0.00000 0.00020 0.00020 1.95386 a25 1.99096 0.00001 0.00000 -0.00022 -0.00023 1.99073 a26 1.92275 0.00000 -0.00001 0.00006 0.00004 1.92279 a27 1.95352 -0.00001 0.00001 0.00000 0.00001 1.95353 a28 1.97103 0.00000 0.00000 -0.00011 -0.00011 1.97092 a29 1.87908 -0.00001 0.00001 -0.00005 -0.00004 1.87904 a30 1.98480 0.00000 0.00001 -0.00008 -0.00007 1.98473 a31 1.96761 0.00000 -0.00002 0.00012 0.00011 1.96771 a32 1.89505 0.00002 -0.00002 0.00012 0.00010 1.89515 a33 1.96718 -0.00002 -0.00006 -0.00004 -0.00010 1.96709 a34 1.98600 -0.00001 0.00010 -0.00017 -0.00006 1.98594 a35 1.91816 0.00000 -0.00002 0.00006 0.00004 1.91820 a36 1.97562 0.00000 0.00002 0.00003 0.00005 1.97568 a37 1.94290 -0.00002 0.00000 -0.00011 -0.00011 1.94279 a38 1.90255 0.00000 0.00001 0.00005 0.00006 1.90262 a39 1.89919 0.00000 0.00000 -0.00001 -0.00001 1.89918 a40 1.90302 0.00000 -0.00001 -0.00004 -0.00005 1.90298 d1 -0.00703 0.00005 0.00000 -0.00003 -0.00003 -0.00706 d2 0.01082 0.00003 0.00000 0.00009 0.00009 0.01091 d3 -0.02132 0.00003 0.00001 0.00000 0.00001 -0.02131 d4 3.06608 0.00000 -0.00001 0.00008 0.00007 3.06616 d6 5.45422 0.00000 0.00005 0.00085 0.00090 5.45512 d7 3.44265 0.00007 0.00004 0.00066 0.00071 3.44336 d8 1.30074 -0.00005 0.00003 0.00054 0.00058 1.30132 d10 3.45386 0.00000 0.00028 -0.00194 -0.00166 3.45220 d11 1.37280 -0.00001 0.00033 -0.00213 -0.00180 1.37100 d12 5.55097 -0.00006 0.00029 -0.00212 -0.00183 5.54914 d13 3.13684 0.00000 0.00015 0.00084 0.00099 3.13783 d14 3.14298 0.00001 0.00001 0.00005 0.00006 3.14304 d15 3.12999 0.00000 0.00000 -0.00002 -0.00002 3.12997 d16 3.16262 0.00000 -0.00001 0.00002 0.00001 3.16264 d17 3.17236 0.00001 -0.00003 0.00003 0.00000 3.17236 d18 4.23629 -0.00003 0.00000 -0.00001 -0.00001 4.23627 d19 3.63498 -0.00004 0.00043 0.00196 0.00240 3.63737 d20 1.56075 0.00006 0.00046 0.00253 0.00298 1.56373 d21 5.69134 -0.00001 0.00046 0.00217 0.00263 5.69396 d22 2.85879 -0.00001 0.00012 -0.00350 -0.00338 2.85541 d23 0.80456 -0.00001 0.00012 -0.00369 -0.00358 0.80098 d24 4.94202 -0.00003 0.00012 -0.00358 -0.00347 4.93855 d25 3.13060 0.00000 0.00011 0.00043 0.00054 3.13114 d26 1.05158 -0.00001 0.00011 0.00038 0.00049 1.05207 d27 5.21990 0.00000 0.00010 0.00042 0.00052 5.22041 d28 3.08599 -0.00001 -0.00022 0.00030 0.00009 3.08608 d29 1.01953 0.00001 -0.00023 0.00041 0.00019 1.01972 d30 5.14342 -0.00002 -0.00022 0.00038 0.00015 5.14357 d31 2.72492 0.00000 0.00073 -0.00261 -0.00187 2.72305 d32 0.66431 0.00001 0.00077 -0.00259 -0.00182 0.66249 d33 4.78718 0.00001 0.00077 -0.00255 -0.00177 4.78540 d34 3.19910 0.00001 0.00004 0.00016 0.00019 3.19929 d35 1.10853 -0.00001 0.00004 0.00007 0.00011 1.10864 d36 5.26930 0.00000 0.00002 0.00012 0.00014 5.26944 d37 2.17091 -0.00001 -0.00172 -0.01007 -0.01179 2.15912 d38 6.36900 -0.00001 -0.00176 -0.01030 -0.01206 6.35693 d39 4.27992 0.00000 -0.00171 -0.01001 -0.01173 4.26819 d5 6.20790 0.00001 -0.00006 -0.00008 -0.00014 6.20776 d9 2.35619 -0.02357 0.00000 0.00000 0.00000 2.35619 Item Value Threshold Converged? Maximum Force 0.000174 0.002500 YES RMS Force 0.000032 0.001667 YES Maximum Displacement 0.012064 0.010000 NO RMS Displacement 0.002048 0.006667 YES Predicted change in Energy=-3.099847D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.366793( 1) 3 3 N 2 1.340149( 2) 1 121.562( 42) 4 4 C 3 1.347805( 3) 2 119.349( 43) 1 -0.404( 82) 0 5 5 C 4 1.360418( 4) 3 121.366( 44) 2 0.625( 83) 0 6 6 C 1 1.399655( 5) 2 121.098( 45) 3 -1.221( 84) 0 7 7 C 6 1.519966( 6) 1 123.692( 46) 2 175.678( 85) 0 8 8 Si 7 1.932790( 7) 6 118.017( 47) 1 355.678( 86) 0 9 9 C 8 1.896553( 8) 7 110.087( 48) 6 312.556( 87) 0 10 10 C 8 1.882308( 9) 7 108.746( 49) 6 197.290( 88) 0 11 11 C 8 1.883328( 10) 7 110.792( 50) 6 74.560( 89) 0 12 12 Si 7 1.960285( 11) 6 110.125( 51) 1 135.000( 90) 0 13 13 C 12 1.879015( 12) 7 112.897( 52) 6 197.796( 91) 0 14 14 C 12 1.891846( 13) 7 109.864( 53) 6 78.552( 92) 0 15 15 C 12 1.883785( 14) 7 108.304( 54) 6 317.942( 93) 0 16 16 C 3 1.495247( 15) 2 121.133( 55) 1 179.785( 94) 0 17 17 H 1 1.063996( 16) 2 117.858( 56) 3 180.083( 95) 0 18 18 H 2 1.068759( 17) 1 121.486( 57) 6 179.334( 96) 0 19 19 H 4 1.069468( 18) 3 116.640( 58) 2 181.206( 97) 0 20 20 H 5 1.066210( 19) 4 118.246( 59) 3 181.763( 98) 0 21 21 H 7 1.099230( 20) 6 104.023( 60) 1 242.721( 99) 0 22 22 H 9 1.087946( 21) 8 108.540( 61) 7 208.406(100) 0 23 23 H 9 1.086175( 22) 8 114.577( 62) 7 89.595(101) 0 24 24 H 9 1.088406( 23) 8 112.122( 63) 7 326.240(102) 0 25 25 H 10 1.088361( 24) 8 108.573( 64) 7 163.603(103) 0 26 26 H 10 1.088765( 25) 8 111.948( 65) 7 45.893(104) 0 27 27 H 10 1.082483( 26) 8 114.061( 66) 7 282.958(105) 0 28 28 H 11 1.088219( 27) 8 110.168( 67) 7 179.401(106) 0 29 29 H 11 1.087379( 28) 8 111.929( 68) 7 60.279(107) 0 30 30 H 11 1.088309( 29) 8 112.925( 69) 7 299.108(108) 0 31 31 H 13 1.089172( 30) 12 107.661( 70) 7 176.819(109) 0 32 32 H 13 1.085157( 31) 12 113.716( 71) 7 58.425(110) 0 33 33 H 13 1.085744( 32) 12 112.742( 72) 7 294.705(111) 0 34 34 H 14 1.088262( 33) 12 108.584( 73) 7 156.019(112) 0 35 35 H 14 1.088275( 34) 12 112.706( 74) 7 37.958(113) 0 36 36 H 14 1.086853( 35) 12 113.786( 75) 7 274.183(114) 0 37 37 H 15 1.088095( 36) 12 109.905( 76) 7 183.306(115) 0 38 38 H 15 1.086836( 37) 12 113.198( 77) 7 63.520(116) 0 39 39 H 15 1.088101( 38) 12 111.314( 78) 7 301.917(117) 0 40 40 H 16 1.079165( 39) 3 109.012( 79) 2 123.708(118) 0 41 41 H 16 1.077674( 40) 3 108.815( 80) 2 364.226(119) 0 42 42 H 16 1.079321( 41) 3 109.032( 81) 2 244.550(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.366793 3 7 0 1.141905 0.000000 2.068256 4 6 0 2.319693 -0.008292 1.413027 5 6 0 2.373803 -0.003997 0.053692 6 6 0 1.198238 0.025542 -0.722916 7 6 0 1.270919 -0.068239 -2.238245 8 14 0 -0.374332 -0.359638 -3.209796 9 6 0 -1.362364 -1.767283 -2.410269 10 6 0 0.045355 -0.956931 -4.944785 11 6 0 -1.410428 1.212376 -3.256699 12 14 0 2.522512 1.268650 -2.937502 13 6 0 2.292125 1.596084 -4.773369 14 6 0 4.301241 0.667973 -2.704281 15 6 0 2.247689 2.881671 -2.004078 16 6 0 1.130704 0.004814 3.563453 17 1 0 -0.940691 0.001361 -0.497178 18 1 0 -0.911359 -0.008834 1.924999 19 1 0 3.203303 -0.028050 2.015193 20 1 0 3.331638 -0.039865 -0.413287 21 1 0 1.828035 -0.998009 -2.421155 22 1 0 -1.963927 -2.247737 -3.178978 23 1 0 -2.051947 -1.450528 -1.633148 24 1 0 -0.715310 -2.534774 -1.989668 25 1 0 -0.848236 -1.393697 -5.386666 26 1 0 0.805361 -1.736473 -4.934073 27 1 0 0.380663 -0.173426 -5.612212 28 1 0 -2.328682 1.040007 -3.814658 29 1 0 -0.886282 2.029747 -3.746156 30 1 0 -1.698094 1.560207 -2.266407 31 1 0 2.985708 2.386278 -5.057678 32 1 0 1.295992 1.938672 -5.033980 33 1 0 2.525540 0.730996 -5.386540 34 1 0 4.933993 1.164797 -3.437156 35 1 0 4.408548 -0.402071 -2.871110 36 1 0 4.719552 0.904579 -1.729455 37 1 0 2.889842 3.659688 -2.411853 38 1 0 2.470128 2.805510 -0.942978 39 1 0 1.220645 3.226709 -2.104547 40 1 0 1.692613 -0.843908 3.921961 41 1 0 0.110667 -0.067251 3.903618 42 1 0 1.568330 0.926392 3.915748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366793 0.000000 3 N 2.362548 1.340149 0.000000 4 C 2.716190 2.320168 1.347805 0.000000 5 C 2.374413 2.712783 2.361367 1.360418 0.000000 6 C 1.399655 2.409006 2.791858 2.412687 1.409237 7 C 2.574807 3.823113 4.308973 3.799382 2.544298 8 Si 3.251501 4.605935 5.503286 5.362062 4.281248 9 C 3.284619 4.386972 5.426956 5.591886 4.810325 10 C 5.036733 6.383870 7.162464 6.818673 5.595939 11 C 3.750367 4.983557 6.028218 6.100014 5.172877 12 Si 4.074489 5.147766 5.345387 4.538592 3.254072 13 C 5.530495 6.745584 7.118871 6.391109 5.086005 14 C 5.124451 5.959908 5.762352 4.619100 3.431177 15 C 4.168029 4.971811 5.109863 4.475900 3.546463 16 C 3.738544 2.470593 1.495247 2.457275 3.723412 17 H 1.063996 2.087891 3.304340 3.778767 3.359964 18 H 2.129853 1.068759 2.058275 3.271362 3.780754 19 H 3.784566 3.268388 2.062271 1.069468 2.129820 20 H 3.357411 3.777577 3.309770 2.088170 1.066210 21 H 3.193701 4.322764 4.649904 3.990265 2.722277 22 H 4.360646 5.438140 6.498614 6.667160 5.856657 23 H 2.996946 3.913331 5.099521 5.520005 4.952287 24 H 3.300837 4.266448 5.132356 5.212742 4.485842 25 H 5.628327 6.947741 7.840850 7.628299 6.473817 26 H 5.292355 6.585200 7.222272 6.750221 5.508111 27 H 5.627780 6.991530 7.720049 7.289793 6.008642 28 H 4.588681 5.775103 6.909072 7.073543 6.177981 29 H 4.351902 5.572039 6.483888 6.406952 5.403990 30 H 3.233322 4.303245 5.411945 5.669307 4.940642 31 H 6.339470 7.475467 7.737756 6.931635 5.675733 32 H 5.547882 6.812337 7.363692 6.811940 5.551581 33 H 5.993957 7.247083 7.617269 6.842735 5.491754 34 H 6.124955 6.984194 6.785738 5.633380 4.484046 35 H 5.276385 6.128359 5.935483 4.782489 3.585125 36 H 5.107195 5.716571 5.295322 4.058060 3.083450 37 H 5.249909 6.001889 6.043176 5.329996 4.446099 38 H 3.855078 4.394025 4.324650 3.672992 2.982609 39 H 4.041131 4.894060 5.275428 4.903719 4.052805 40 H 4.354181 3.178994 2.109900 2.717763 4.016587 41 H 3.905766 2.540128 2.106307 3.329612 4.466286 42 H 4.318674 3.132895 2.110276 2.775211 4.053379 6 7 8 9 10 6 C 0.000000 7 C 1.519966 0.000000 8 Si 2.967475 1.932790 0.000000 9 C 3.552191 3.138555 1.896553 0.000000 10 C 4.485373 3.101152 1.882308 3.010335 0.000000 11 C 3.825410 3.141154 1.883328 3.097921 3.110439 12 Si 2.864160 1.960285 3.334243 4.958541 3.888278 13 C 4.479884 3.199951 3.657813 5.500160 3.405178 14 C 3.737266 3.153101 4.813784 6.171980 5.076686 15 C 3.301545 3.116229 4.339912 5.900021 5.313464 16 C 4.286952 5.803852 6.948012 6.711265 8.630936 17 H 2.150943 2.815560 2.794527 2.639285 4.655300 18 H 3.385710 4.700900 5.174706 4.700011 7.000580 19 H 3.394172 4.671986 6.341131 6.592038 7.699140 20 H 2.156744 2.752787 4.653701 5.385682 5.672313 21 H 2.080461 1.099230 2.424849 3.281851 3.090040 22 H 4.604272 4.012408 2.468335 1.087946 2.970096 23 H 3.683884 3.649425 2.547598 1.086175 3.950856 24 H 3.438247 3.176586 2.517180 1.088406 3.435247 25 H 5.287046 4.019977 2.456140 3.043490 1.088361 26 H 4.581799 3.204253 2.502095 3.327096 1.088765 27 H 4.961172 3.491028 2.525133 3.978814 1.082483 28 H 4.798663 4.082943 2.478780 3.284350 3.301666 29 H 4.183543 3.365837 2.501787 4.053231 3.350359 30 H 3.623024 3.386395 2.515579 3.347477 4.068084 31 H 5.249598 4.112707 4.716417 6.570127 4.453702 32 H 4.717509 3.441578 3.376368 5.261636 3.155402 33 H 4.899876 3.482041 3.786417 5.496851 3.032417 34 H 4.756140 4.046711 5.527559 7.021090 5.538362 35 H 3.886346 3.218179 4.795045 5.948076 4.862659 36 H 3.766362 3.619158 5.453192 6.677728 5.970902 37 H 4.349834 4.067983 5.238943 6.894438 5.984983 38 H 3.065021 3.372573 4.821574 6.144214 6.004160 39 H 3.486671 3.298042 4.077672 5.630750 5.191444 40 H 4.751340 6.223152 7.441017 7.091026 9.019169 41 H 4.753550 6.250493 7.135922 6.702619 8.893258 42 H 4.739800 6.240943 7.496745 7.474179 9.185609 11 12 13 14 15 11 C 0.000000 12 Si 3.946274 0.000000 13 C 4.019505 1.879015 0.000000 14 C 5.764088 1.891846 3.029697 0.000000 15 C 4.211582 1.883785 3.053470 3.099648 0.000000 16 C 7.377671 6.767336 8.566425 7.055252 6.365640 17 H 3.049945 4.422101 5.592857 5.726563 4.553318 18 H 5.347000 6.088296 7.596459 7.004248 5.811389 19 H 7.114634 5.164697 7.039363 4.895238 5.053140 20 H 5.669241 2.956105 4.771502 2.586468 3.498705 21 H 4.008938 2.426244 3.532366 2.995398 3.924536 22 H 3.504965 5.705386 5.952396 6.926690 6.740098 23 H 3.184104 5.479138 6.165533 6.782210 6.114933 24 H 4.016179 5.084085 5.818732 5.994502 6.173933 25 H 3.412394 4.944537 4.379131 6.161395 6.269404 26 H 4.052038 3.995706 3.652701 4.793173 5.656185 27 H 3.267552 3.717684 2.736514 4.953276 5.083113 28 H 1.088219 4.935157 4.751863 6.732550 5.254817 29 H 1.087379 3.585117 3.368308 5.463545 3.685428 30 H 1.088309 4.283561 4.712535 6.081105 4.169447 31 H 4.893627 2.441063 1.089172 3.197136 3.180339 32 H 3.318274 2.519624 1.085157 4.009202 3.312896 33 H 4.501088 2.507363 1.085744 3.217391 4.017917 34 H 6.347165 2.464889 2.991813 1.088262 3.495369 35 H 6.051083 2.520486 3.477134 1.088275 4.025422 36 H 6.324861 2.533556 3.954237 1.086853 3.177172 37 H 5.019505 2.475540 3.192567 3.320831 1.088095 38 H 4.790625 2.518493 4.020732 3.320275 1.086836 39 H 3.508209 2.494527 3.305997 4.049306 1.088101 40 H 8.086428 7.225224 9.051062 7.279959 7.021822 41 H 7.431105 7.375809 9.100305 7.859122 6.940020 42 H 7.771665 6.927816 8.744891 7.166615 6.271283 16 17 18 19 20 16 C 0.000000 17 H 4.558445 0.000000 18 H 2.618156 2.422376 0.000000 19 H 2.587249 4.846190 4.115695 0.000000 20 H 4.545390 4.273351 4.844746 2.431898 0.000000 21 H 6.107983 3.516571 5.231806 4.744825 2.685218 22 H 7.753135 3.646574 5.671963 7.655501 6.369203 23 H 6.265137 2.152509 4.004975 6.553738 5.697457 24 H 6.379219 2.951322 4.662984 6.138250 5.008726 25 H 9.272361 5.085452 7.441927 8.547952 6.636167 26 H 8.680200 5.074918 7.278649 7.547260 5.449592 27 H 9.207995 5.285839 7.648919 8.134233 5.979541 28 H 8.214348 3.743124 6.004376 8.107452 6.691388 29 H 7.848501 3.830557 6.026478 7.358830 5.760395 30 H 6.663979 2.476658 4.544087 6.699131 5.593969 31 H 9.134348 6.473221 8.347542 7.476753 5.251305 32 H 8.813795 5.416502 7.555962 7.562848 5.423031 33 H 9.087095 6.037630 8.112843 7.471357 5.096790 34 H 8.051031 6.671504 8.018619 5.843482 3.628021 35 H 7.232802 5.866231 7.173473 5.046629 2.707734 36 H 6.457886 5.862820 6.774696 4.146227 2.133208 37 H 7.221978 5.632257 6.834871 5.770304 4.228019 38 H 5.472283 4.437981 5.251692 4.161416 3.019757 39 H 6.520347 4.202128 5.590297 5.612188 4.241127 40 H 1.079165 5.213210 3.386130 2.565847 4.703963 41 H 1.077674 4.525160 2.227753 3.623821 5.386193 42 H 1.079321 5.159921 3.314602 2.682574 4.773202 21 22 23 24 25 21 H 0.000000 22 H 4.063877 0.000000 23 H 3.984971 1.741517 0.000000 24 H 3.002738 1.748111 1.757639 0.000000 25 H 4.014132 2.616875 3.942214 3.585990 0.000000 26 H 2.811752 3.318238 4.375166 3.408702 1.748348 27 H 3.599676 3.964908 4.835446 4.460936 1.746461 28 H 4.834632 3.368441 3.322399 4.325809 3.253589 29 H 4.276734 4.447457 4.235079 4.893806 3.796405 30 H 4.359129 3.924779 3.096895 4.220346 4.379934 31 H 4.443519 7.035801 7.199059 6.879460 5.394031 32 H 3.966614 5.620865 5.853293 5.772772 3.978290 33 H 3.502782 5.822498 6.308754 5.719012 3.987064 34 H 3.918796 7.700217 7.674485 6.906278 6.616695 35 H 2.686382 6.641514 6.661067 5.619545 5.911441 36 H 3.529753 7.530411 7.170006 6.436970 7.046809 37 H 4.777203 7.684089 7.151361 7.179605 6.954095 38 H 4.130865 7.084902 6.248148 6.305649 6.956381 39 H 4.279884 6.423819 5.727880 6.079128 6.033301 40 H 6.346432 8.109522 6.726734 6.603368 9.664818 41 H 6.619548 7.695559 6.102961 6.442183 9.433363 42 H 6.627753 8.537392 7.038920 7.215859 9.887240 26 27 28 29 30 26 H 0.000000 27 H 1.755949 0.000000 28 H 4.334069 3.470471 0.000000 29 H 4.296186 3.152981 1.750656 0.000000 30 H 4.924614 4.303618 1.750809 1.751903 0.000000 31 H 4.665433 3.694029 5.621413 4.103597 5.514670 32 H 3.709096 2.373423 3.928436 2.535568 4.094783 33 H 3.041733 2.338675 5.111729 4.002267 5.316193 34 H 5.263433 5.220586 7.273550 5.892301 6.746227 35 H 4.361124 4.877477 6.954146 5.891916 6.442615 36 H 5.706629 5.921473 7.351463 6.062875 6.473356 37 H 6.310721 5.588474 6.005297 4.323908 5.047587 38 H 6.271355 5.919600 5.864480 4.441294 4.547122 39 H 5.728162 4.956833 4.505981 2.926898 3.364887 40 H 8.945011 9.647342 8.920495 8.585371 7.454701 41 H 9.020736 9.520252 8.169959 7.994395 6.632454 42 H 9.273203 9.664480 8.657874 8.120793 7.020704 31 32 33 34 35 31 H 0.000000 32 H 1.748157 0.000000 33 H 1.749247 1.759139 0.000000 34 H 2.813170 4.047689 3.128727 0.000000 35 H 3.818435 4.454783 3.340202 1.746876 0.000000 36 H 4.034689 4.869291 4.268265 1.740672 1.762791 37 H 2.937882 3.518210 4.190312 3.384417 4.360650 38 H 4.168013 4.343535 4.904276 3.870852 4.214706 39 H 3.541575 3.200983 4.324675 4.451548 4.890643 40 H 9.630166 9.386636 9.477461 8.288428 7.329211 41 H 9.725764 9.236308 9.632022 8.869576 8.029996 42 H 9.201228 9.010911 9.353448 8.090100 7.476169 36 37 38 39 40 36 H 0.000000 37 H 3.377000 0.000000 38 H 3.048277 1.750250 0.000000 39 H 4.216080 1.751607 1.757231 0.000000 40 H 6.645154 7.863392 6.131102 7.287762 0.000000 41 H 7.342873 7.842134 6.108134 6.941201 1.762408 42 H 6.465214 7.018250 5.286922 6.454169 1.774668 41 42 41 H 0.000000 42 H 1.764158 0.000000 Interatomic angles: C1-C2-N3=121.5621 C2-N3-C4=119.3491 N3-C4-C5=121.3656 C2-C1-C6=121.0975 C1-C6-C7=123.6922 C6-C7-Si8=118.0169 C7-Si8-C9=110.0873 C7-Si8-C10=108.746 C9-Si8-C10=105.6174 C7-Si8-C11=110.7917 C9-Si8-C11=110.0854 C10-Si8-C11=111.3813 C6-C7-Si12=110.1254 Si8-C7-Si12=117.8399 C7-Si12-C13=112.8972 C7-Si12-C14=109.864 C13-Si12-C14=106.9211 C7-Si12-C15=108.3043 C13-Si12-C15=108.4832 C14-Si12-C15=110.3622 C2-N3-C16=121.1327 C4-N3-C16=119.5179 C2-C1-H17=117.8575 C6-C1-H17=121.0318 C1-C2-H18=121.4862 N3-C2-H18=116.9495 N3-C4-H19=116.6398 C5-C4-H19=121.992 C4-C5-H20=118.2459 C6-C7-H21=104.0231 Si8-C7-H21=102.7241 Si12-C7-H21=101.1805 Si8-C9-H22=108.5398 Si8-C9-H23=114.577 H22-C9-H23=106.4554 Si8-C9-H24=112.1215 H22-C9-H24=106.8793 H23-C9-H24=107.8536 Si8-C10-H25=108.5728 Si8-C10-H26=111.9481 H25-C10-H26=106.8453 Si8-C10-H27=114.0606 H25-C10-H27=107.1252 H26-C10-H27=107.9433 Si8-C11-H28=110.168 Si8-C11-H29=111.9293 H28-C11-H29=107.1584 Si8-C11-H30=112.9253 H28-C11-H30=107.1056 H29-C11-H30=107.2626 Si12-C13-H31=107.661 Si12-C13-H32=113.7165 H31-C13-H32=107.0271 Si12-C13-H33=112.7416 H31-C13-H33=107.082 H32-C13-H33=108.2557 Si12-C14-H34=108.5842 Si12-C14-H35=112.7058 H34-C14-H35=106.7571 Si12-C14-H36=113.7858 H34-C14-H36=106.3111 H35-C14-H36=108.2761 Si12-C15-H37=109.9048 Si12-C15-H38=113.1979 H37-C15-H38=107.1699 Si12-C15-H39=111.3136 H37-C15-H39=107.2 H38-C15-H39=107.7913 N3-C16-H40=109.0119 N3-C16-H41=108.8149 H40-C16-H41=109.5962 N3-C16-H42=109.0325 H40-C16-H42=110.6076 H41-C16-H42=109.7458 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.554960 -1.140447 0.332355 2 6 0 2.916507 -1.152384 0.451393 3 7 0 3.668070 -0.133772 0.011414 4 6 0 3.070422 0.925231 -0.569885 5 6 0 1.718488 0.987556 -0.708174 6 6 0 0.888316 -0.047575 -0.233552 7 6 0 -0.610866 -0.010487 -0.481292 8 14 0 -1.633093 -1.606989 -0.104580 9 6 0 -0.777692 -3.121601 -0.860326 10 6 0 -3.297627 -1.478704 -0.974034 11 6 0 -1.844554 -1.842878 1.751913 12 14 0 -1.348939 1.708553 0.104256 13 6 0 -3.212747 1.662285 0.338301 14 6 0 -0.989735 3.037750 -1.193161 15 6 0 -0.551689 2.165353 1.748753 16 6 0 5.156653 -0.154760 0.150855 17 1 0 1.016099 -1.979674 0.703050 18 1 0 3.431093 -1.979003 0.892015 19 1 0 3.712597 1.704201 -0.922841 20 1 0 1.300249 1.835366 -1.201225 21 1 0 -0.698214 0.080899 -1.573229 22 1 0 -1.535552 -3.866675 -1.093002 23 1 0 -0.058975 -3.607480 -0.206763 24 1 0 -0.271747 -2.883187 -1.794032 25 1 0 -3.746662 -2.469425 -1.011032 26 1 0 -3.193881 -1.140665 -2.003780 27 1 0 -4.005224 -0.826332 -0.478567 28 1 0 -2.430014 -2.738080 1.952093 29 1 0 -2.368651 -1.007658 2.210306 30 1 0 -0.897215 -1.956233 2.275473 31 1 0 -3.522630 2.635775 0.715906 32 1 0 -3.543873 0.921769 1.059105 33 1 0 -3.748477 1.495476 -0.591219 34 1 0 -1.727470 3.831149 -1.090307 35 1 0 -1.071433 2.663459 -2.211774 36 1 0 -0.016897 3.509002 -1.080208 37 1 0 -0.986037 3.088397 2.127282 38 1 0 0.521282 2.322102 1.675445 39 1 0 -0.724900 1.396779 2.499258 40 1 0 5.602843 -0.028047 -0.823545 41 1 0 5.453710 -1.104896 0.563624 42 1 0 5.459332 0.641436 0.813722 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5545271 0.3062186 0.2305371 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1420.4852138238 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -1133.66331205 A.U. after 7 cycles Convg = 0.9497D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000642418 0.010684908 -0.000686111 2 6 -0.000000318 -0.000005531 -0.000001076 3 7 0.000002626 0.000005132 -0.000000233 4 6 -0.000003945 0.000003678 0.000003123 5 6 -0.000001316 -0.000004465 0.000009202 6 6 -0.001261588 -0.014139951 0.000805076 7 6 0.006974392 -0.001008522 0.000421563 8 14 0.000005684 0.000005521 -0.000008244 9 6 -0.000000264 -0.000013516 -0.000003446 10 6 0.000000636 0.000002971 0.000001440 11 6 0.000008197 0.000004105 -0.000001915 12 14 -0.005084594 0.004463279 -0.000544187 13 6 -0.000005502 0.000004273 0.000002189 14 6 0.000013195 -0.000010736 -0.000010308 15 6 0.000001201 -0.000008266 0.000004019 16 6 -0.000000311 -0.000002106 0.000000116 17 1 -0.000001749 -0.000002119 0.000000929 18 1 0.000000048 -0.000000885 -0.000000179 19 1 0.000000288 -0.000000019 0.000000074 20 1 -0.000011378 -0.000004309 0.000010833 21 1 0.000017845 0.000012355 -0.000004873 22 1 -0.000000404 -0.000004190 0.000004796 23 1 -0.000000591 0.000010635 0.000002693 24 1 -0.000002110 -0.000001743 -0.000003460 25 1 0.000001603 0.000000371 -0.000000720 26 1 0.000001297 0.000001648 -0.000000114 27 1 0.000001679 0.000003738 -0.000002905 28 1 -0.000000172 0.000002676 0.000000189 29 1 0.000004284 0.000006224 0.000002047 30 1 0.000000832 -0.000001599 0.000003880 31 1 0.000000450 -0.000000180 -0.000000887 32 1 0.000003371 0.000000424 0.000001175 33 1 -0.000002908 -0.000007534 -0.000002349 34 1 -0.000000223 0.000000989 0.000002767 35 1 0.000006033 -0.000000309 -0.000002983 36 1 -0.000003783 0.000004791 0.000000369 37 1 -0.000003070 0.000001389 -0.000003181 38 1 -0.000003372 -0.000004052 0.000001295 39 1 -0.000013668 0.000000777 -0.000000734 40 1 -0.000000890 -0.000000657 -0.000000061 41 1 0.000000024 0.000001226 0.000000052 42 1 0.000000889 -0.000000421 0.000000137 ------------------------------------------------------------------- Cartesian Forces: Max 0.014139951 RMS 0.001810767 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000022( 1) 3 N 2 0.000000( 2) 1 0.000080( 42) 4 C 3 -0.000026( 3) 2 0.000010( 43) 1 -0.000040( 82) 0 5 C 4 -0.000021( 4) 3 -0.000021( 44) 2 -0.000019( 83) 0 6 C 1 0.000026( 5) 2 0.000114( 45) 3 -0.000028( 84) 0 7 C 6 0.000019( 6) 1 -0.000066( 46) 2 -0.000007( 85) 0 8 Si 7 -0.000017( 7) 6 0.000066( 47) 1 0.000104( 86) 0 9 C 8 0.000009( 8) 7 -0.000004( 48) 6 0.000008( 87) 0 10 C 8 0.000001( 9) 7 -0.000022( 49) 6 -0.000034( 88) 0 11 C 8 0.000002( 10) 7 -0.000072( 50) 6 0.000006( 89) 0 12 Si 7 -0.000023( 11) 6 0.000150( 51) 1 -0.023674( 90) 0 13 C 12 0.000000( 12) 7 -0.000025( 52) 6 0.000008( 91) 0 14 C 12 0.000015( 13) 7 0.000030( 53) 6 0.000023( 92) 0 15 C 12 -0.000005( 14) 7 -0.000077( 54) 6 -0.000032( 93) 0 16 C 3 0.000000( 15) 2 -0.000001( 55) 1 0.000002( 94) 0 17 H 1 0.000001( 16) 2 -0.000003( 56) 3 -0.000004( 95) 0 18 H 2 0.000000( 17) 1 0.000000( 57) 6 0.000002( 96) 0 19 H 4 0.000000( 18) 3 0.000000( 58) 2 0.000000( 97) 0 20 H 5 -0.000015( 19) 4 -0.000010( 59) 3 0.000008( 98) 0 21 H 7 -0.000001( 20) 6 0.000011( 60) 1 -0.000044( 99) 0 22 H 9 -0.000001( 21) 8 0.000012( 61) 7 0.000003( 100) 0 23 H 9 0.000005( 22) 8 -0.000020( 62) 7 0.000000( 101) 0 24 H 9 -0.000001( 23) 8 0.000003( 63) 7 -0.000007( 102) 0 25 H 10 -0.000001( 24) 8 0.000003( 64) 7 0.000000( 103) 0 26 H 10 0.000000( 25) 8 0.000000( 65) 7 -0.000004( 104) 0 27 H 10 0.000005( 26) 8 0.000000( 66) 7 0.000000( 105) 0 28 H 11 0.000000( 27) 8 0.000005( 67) 7 -0.000001( 106) 0 29 H 11 0.000006( 28) 8 0.000001( 68) 7 -0.000010( 107) 0 30 H 11 0.000003( 29) 8 -0.000007( 69) 7 0.000000( 108) 0 31 H 13 0.000000( 30) 12 0.000001( 70) 7 0.000001( 109) 0 32 H 13 -0.000003( 31) 12 0.000000( 71) 7 0.000003( 110) 0 33 H 13 0.000007( 32) 12 -0.000003( 72) 7 0.000009( 111) 0 34 H 14 -0.000002( 33) 12 0.000001( 73) 7 0.000005( 112) 0 35 H 14 0.000001( 34) 12 0.000011( 74) 7 0.000007( 113) 0 36 H 14 0.000000( 35) 12 -0.000011( 75) 7 -0.000005( 114) 0 37 H 15 0.000000( 36) 12 0.000000( 76) 7 0.000009( 115) 0 38 H 15 0.000001( 37) 12 -0.000006( 77) 7 -0.000008( 116) 0 39 H 15 0.000013( 38) 12 -0.000006( 78) 7 0.000005( 117) 0 40 H 16 0.000000( 39) 3 0.000000( 79) 2 -0.000002( 118) 0 41 H 16 0.000000( 40) 3 0.000000( 80) 2 -0.000002( 119) 0 42 H 16 0.000000( 41) 3 0.000000( 81) 2 -0.000002( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.023674446 RMS 0.002161342 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 33 out of a maximum of 130 on scan point 5 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 2 3 4 6 5 7 8 10 9 11 13 12 15 17 16 14 18 20 19 22 21 23 24 25 26 27 28 29 31 30 32 33 Trust test= 1.06D+00 RLast= 2.24D-02 DXMaxT set to 5.00D-02 Eigenvalues --- 0.00019 0.00058 0.00111 0.00184 0.00353 Eigenvalues --- 0.00461 0.00603 0.01235 0.03046 0.03605 Eigenvalues --- 0.04121 0.05995 0.07601 0.07644 0.07741 Eigenvalues --- 0.07803 0.07858 0.07998 0.08100 0.08134 Eigenvalues --- 0.08183 0.08411 0.08572 0.08789 0.09191 Eigenvalues --- 0.09808 0.10387 0.12098 0.12316 0.15639 Eigenvalues --- 0.16759 0.17317 0.17778 0.18323 0.18478 Eigenvalues --- 0.18644 0.19086 0.19536 0.19817 0.20022 Eigenvalues --- 0.20346 0.20520 0.20941 0.21764 0.22226 Eigenvalues --- 0.23035 0.24088 0.24298 0.26029 0.28244 Eigenvalues --- 0.29720 0.30003 0.30184 0.30310 0.31073 Eigenvalues --- 0.31119 0.31383 0.31687 0.31913 0.32326 Eigenvalues --- 0.32470 0.32619 0.32846 0.33413 0.33629 Eigenvalues --- 0.33732 0.34019 0.34118 0.34376 0.34963 Eigenvalues --- 0.35112 0.35156 0.35667 0.36398 0.37335 Eigenvalues --- 0.37642 0.38278 0.38313 0.38348 0.38397 Eigenvalues --- 0.38413 0.38474 0.38510 0.38520 0.38561 Eigenvalues --- 0.38609 0.38750 0.38850 0.39037 0.39176 Eigenvalues --- 0.39292 0.39439 0.39503 0.39756 0.40310 Eigenvalues --- 0.40705 0.40933 0.41156 0.41247 0.41318 Eigenvalues --- 0.41621 0.43692 0.44554 0.44665 0.47254 Eigenvalues --- 0.48058 0.48409 0.49213 0.51829 0.56219 Eigenvalues --- 0.57998 0.59895 0.61783 0.73953 0.77636 Eigenvalues --- 0.82029 2.06706 3.45858 24.159161000.00000 RFO step: Lambda=-2.41944697D-07. Quartic linear search produced a step of 0.03739. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.58286 0.00002 0.00000 0.00002 0.00002 2.58288 r2 2.53251 0.00000 0.00000 -0.00004 -0.00004 2.53247 r3 2.54698 -0.00003 0.00000 0.00000 0.00000 2.54699 r4 2.57082 -0.00002 0.00000 -0.00001 -0.00001 2.57081 r5 2.64496 0.00003 0.00000 0.00001 0.00001 2.64497 r6 2.87232 0.00002 0.00000 0.00002 0.00002 2.87234 r7 3.65244 -0.00002 0.00000 0.00000 0.00000 3.65245 r8 3.58397 0.00001 0.00000 0.00005 0.00005 3.58402 r9 3.55705 0.00000 0.00000 0.00000 0.00001 3.55705 r10 3.55897 0.00000 0.00000 0.00002 0.00001 3.55899 r11 3.70440 -0.00002 0.00000 -0.00008 -0.00008 3.70432 r12 3.55082 0.00000 0.00000 -0.00001 -0.00001 3.55082 r13 3.57507 0.00001 0.00000 0.00010 0.00010 3.57517 r14 3.55984 -0.00001 0.00000 -0.00001 -0.00001 3.55983 r15 2.82561 0.00000 0.00000 0.00000 0.00000 2.82561 r16 2.01066 0.00000 0.00000 0.00001 0.00001 2.01067 r17 2.01966 0.00000 0.00000 0.00000 0.00000 2.01966 r18 2.02100 0.00000 0.00000 0.00001 0.00001 2.02101 r19 2.01485 -0.00001 0.00000 -0.00003 -0.00003 2.01482 r20 2.07724 0.00000 0.00000 -0.00002 -0.00002 2.07723 r21 2.05592 0.00000 0.00000 0.00000 0.00000 2.05592 r22 2.05257 0.00001 0.00000 0.00002 0.00002 2.05259 r23 2.05679 0.00000 0.00000 -0.00001 -0.00001 2.05678 r24 2.05670 0.00000 0.00000 0.00000 0.00000 2.05670 r25 2.05747 0.00000 0.00000 0.00000 0.00000 2.05747 r26 2.04560 0.00001 0.00000 0.00001 0.00001 2.04560 r27 2.05644 0.00000 0.00000 -0.00001 -0.00001 2.05643 r28 2.05485 0.00001 0.00000 -0.00001 -0.00001 2.05484 r29 2.05661 0.00000 0.00000 0.00002 0.00002 2.05663 r30 2.05824 0.00000 0.00000 0.00000 0.00000 2.05824 r31 2.05065 0.00000 0.00000 -0.00002 -0.00002 2.05063 r32 2.05176 0.00001 0.00000 0.00001 0.00001 2.05177 r33 2.05652 0.00000 0.00000 0.00000 0.00000 2.05652 r34 2.05654 0.00000 0.00000 -0.00002 -0.00002 2.05652 r35 2.05385 0.00000 0.00000 0.00002 0.00002 2.05388 r36 2.05620 0.00000 0.00000 0.00000 0.00000 2.05620 r37 2.05382 0.00000 0.00000 0.00001 0.00001 2.05383 r38 2.05621 0.00001 0.00000 0.00001 0.00001 2.05622 r39 2.03933 0.00000 0.00000 0.00003 0.00003 2.03936 r40 2.03651 0.00000 0.00000 -0.00001 -0.00001 2.03650 r41 2.03962 0.00000 0.00000 -0.00002 -0.00002 2.03960 a1 2.12166 0.00008 0.00000 0.00000 0.00000 2.12166 a2 2.08304 0.00001 0.00000 -0.00002 -0.00002 2.08301 a3 2.11823 -0.00002 0.00000 0.00001 0.00001 2.11824 a4 2.11355 0.00011 0.00000 0.00006 0.00006 2.11361 a5 2.15884 -0.00007 0.00000 -0.00006 -0.00006 2.15878 a6 2.05978 0.00007 0.00000 0.00013 0.00014 2.05992 a7 1.92139 0.00000 0.00000 0.00014 0.00015 1.92153 a8 1.89798 -0.00002 -0.00001 -0.00005 -0.00005 1.89792 a9 1.93368 -0.00007 0.00000 -0.00019 -0.00019 1.93349 a10 1.92205 0.00015 -0.00001 0.00020 0.00019 1.92224 a11 1.97043 -0.00002 0.00000 0.00004 0.00004 1.97046 a12 1.91749 0.00003 0.00001 0.00010 0.00011 1.91759 a13 1.89027 -0.00008 -0.00001 -0.00021 -0.00021 1.89005 a14 2.11416 0.00000 0.00000 0.00009 0.00010 2.11426 a15 2.05700 0.00000 0.00000 -0.00005 -0.00005 2.05695 a16 2.12033 0.00000 0.00000 -0.00003 -0.00003 2.12031 a17 2.03575 0.00000 0.00000 -0.00001 -0.00001 2.03574 a18 2.06378 -0.00001 0.00000 -0.00005 -0.00004 2.06374 a19 1.81555 0.00001 0.00000 0.00008 0.00008 1.81563 a20 1.89438 0.00001 0.00000 0.00006 0.00005 1.89443 a21 1.99975 -0.00002 -0.00001 -0.00010 -0.00010 1.99964 a22 1.95689 0.00000 0.00002 0.00001 0.00002 1.95691 a23 1.89495 0.00000 0.00000 0.00003 0.00003 1.89498 a24 1.95386 0.00000 0.00001 -0.00001 0.00000 1.95386 a25 1.99073 0.00000 -0.00001 -0.00001 -0.00002 1.99072 a26 1.92279 0.00001 0.00000 0.00010 0.00010 1.92289 a27 1.95353 0.00000 0.00000 0.00007 0.00007 1.95361 a28 1.97092 -0.00001 0.00000 -0.00016 -0.00017 1.97075 a29 1.87904 0.00000 0.00000 -0.00004 -0.00004 1.87900 a30 1.98473 0.00000 0.00000 0.00006 0.00006 1.98479 a31 1.96771 0.00000 0.00000 -0.00003 -0.00002 1.96769 a32 1.89515 0.00000 0.00000 -0.00010 -0.00009 1.89506 a33 1.96709 0.00001 0.00000 0.00033 0.00032 1.96741 a34 1.98594 -0.00001 0.00000 -0.00026 -0.00026 1.98568 a35 1.91820 0.00000 0.00000 0.00014 0.00014 1.91834 a36 1.97568 -0.00001 0.00000 -0.00020 -0.00019 1.97548 a37 1.94279 -0.00001 0.00000 0.00006 0.00006 1.94285 a38 1.90262 0.00000 0.00000 0.00004 0.00005 1.90266 a39 1.89918 0.00000 0.00000 -0.00001 -0.00001 1.89917 a40 1.90298 0.00000 0.00000 -0.00004 -0.00004 1.90293 d1 -0.00706 -0.00004 0.00000 -0.00011 -0.00011 -0.00717 d2 0.01091 -0.00002 0.00000 0.00003 0.00003 0.01094 d3 -0.02131 -0.00003 0.00000 0.00004 0.00004 -0.02127 d4 3.06616 -0.00001 0.00000 -0.00002 -0.00002 3.06614 d6 5.45512 0.00001 0.00003 0.00020 0.00024 5.45536 d7 3.44336 -0.00003 0.00003 0.00003 0.00006 3.44341 d8 1.30132 0.00001 0.00002 0.00017 0.00019 1.30152 d10 3.45220 0.00001 -0.00006 -0.00026 -0.00032 3.45188 d11 1.37100 0.00002 -0.00007 -0.00028 -0.00034 1.37065 d12 5.54914 -0.00003 -0.00007 -0.00015 -0.00022 5.54892 d13 3.13783 0.00000 0.00004 0.00083 0.00087 3.13870 d14 3.14304 0.00000 0.00000 0.00009 0.00010 3.14313 d15 3.12997 0.00000 0.00000 -0.00001 -0.00001 3.12996 d16 3.16264 0.00000 0.00000 0.00007 0.00007 3.16271 d17 3.17236 0.00001 0.00000 0.00004 0.00004 3.17240 d18 4.23627 -0.00004 0.00000 0.00013 0.00013 4.23641 d19 3.63737 0.00000 0.00009 0.00021 0.00030 3.63767 d20 1.56373 0.00000 0.00011 0.00019 0.00030 1.56403 d21 5.69396 -0.00001 0.00010 0.00021 0.00030 5.69427 d22 2.85541 0.00000 -0.00013 0.00033 0.00020 2.85561 d23 0.80098 0.00000 -0.00013 0.00031 0.00017 0.80115 d24 4.93855 0.00000 -0.00013 0.00033 0.00020 4.93875 d25 3.13114 0.00000 0.00002 -0.00031 -0.00029 3.13085 d26 1.05207 -0.00001 0.00002 -0.00044 -0.00042 1.05165 d27 5.22041 0.00000 0.00002 -0.00035 -0.00033 5.22008 d28 3.08608 0.00000 0.00000 0.00102 0.00102 3.08710 d29 1.01972 0.00000 0.00001 0.00100 0.00101 1.02072 d30 5.14357 0.00001 0.00001 0.00097 0.00098 5.14455 d31 2.72305 0.00000 -0.00007 -0.00062 -0.00069 2.72236 d32 0.66249 0.00001 -0.00007 -0.00078 -0.00084 0.66164 d33 4.78540 -0.00001 -0.00007 -0.00093 -0.00099 4.78441 d34 3.19929 0.00001 0.00001 -0.00006 -0.00005 3.19924 d35 1.10864 -0.00001 0.00000 -0.00005 -0.00005 1.10859 d36 5.26944 0.00000 0.00001 0.00009 0.00010 5.26954 d37 2.15912 0.00000 -0.00044 -0.00974 -0.01018 2.14894 d38 6.35693 0.00000 -0.00045 -0.00997 -0.01042 6.34651 d39 4.26819 0.00000 -0.00044 -0.00970 -0.01014 4.25806 d5 6.20776 0.00010 -0.00001 0.00064 0.00063 6.20839 d9 2.35619 -0.02367 0.00000 0.00000 0.00000 2.35619 Item Value Threshold Converged? Maximum Force 0.000150 0.002500 YES RMS Force 0.000027 0.001667 YES Maximum Displacement 0.010424 0.010000 NO RMS Displacement 0.001641 0.006667 YES Predicted change in Energy=-1.174281D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.366801( 1) 3 3 N 2 1.340127( 2) 1 121.562( 42) 4 4 C 3 1.347807( 3) 2 119.348( 43) 1 -0.411( 82) 0 5 5 C 4 1.360412( 4) 3 121.366( 44) 2 0.627( 83) 0 6 6 C 1 1.399658( 5) 2 121.101( 45) 3 -1.219( 84) 0 7 7 C 6 1.519978( 6) 1 123.689( 46) 2 175.677( 85) 0 8 8 Si 7 1.932791( 7) 6 118.025( 47) 1 355.714( 86) 0 9 9 C 8 1.896580( 8) 7 110.096( 48) 6 312.569( 87) 0 10 10 C 8 1.882311( 9) 7 108.743( 49) 6 197.293( 88) 0 11 11 C 8 1.883335( 10) 7 110.781( 50) 6 74.571( 89) 0 12 12 Si 7 1.960243( 11) 6 110.136( 51) 1 135.000( 90) 0 13 13 C 12 1.879010( 12) 7 112.899( 52) 6 197.778( 91) 0 14 14 C 12 1.891900( 13) 7 109.870( 53) 6 78.533( 92) 0 15 15 C 12 1.883781( 14) 7 108.292( 54) 6 317.930( 93) 0 16 16 C 3 1.495248( 15) 2 121.138( 55) 1 179.834( 94) 0 17 17 H 1 1.063999( 16) 2 117.855( 56) 3 180.088( 95) 0 18 18 H 2 1.068757( 17) 1 121.485( 57) 6 179.334( 96) 0 19 19 H 4 1.069472( 18) 3 116.639( 58) 2 181.210( 97) 0 20 20 H 5 1.066195( 19) 4 118.243( 59) 3 181.765( 98) 0 21 21 H 7 1.099221( 20) 6 104.028( 60) 1 242.728( 99) 0 22 22 H 9 1.087944( 21) 8 108.543( 61) 7 208.423(100) 0 23 23 H 9 1.086184( 22) 8 114.571( 62) 7 89.612(101) 0 24 24 H 9 1.088403( 23) 8 112.123( 63) 7 326.258(102) 0 25 25 H 10 1.088359( 24) 8 108.574( 64) 7 163.615(103) 0 26 26 H 10 1.088764( 25) 8 111.948( 65) 7 45.903(104) 0 27 27 H 10 1.082486( 26) 8 114.060( 66) 7 282.970(105) 0 28 28 H 11 1.088215( 27) 8 110.174( 67) 7 179.385(106) 0 29 29 H 11 1.087374( 28) 8 111.933( 68) 7 60.255(107) 0 30 30 H 11 1.088319( 29) 8 112.916( 69) 7 299.089(108) 0 31 31 H 13 1.089173( 30) 12 107.659( 70) 7 176.878(109) 0 32 32 H 13 1.085149( 31) 12 113.720( 71) 7 58.483(110) 0 33 33 H 13 1.085751( 32) 12 112.740( 72) 7 294.761(111) 0 34 34 H 14 1.088262( 33) 12 108.579( 73) 7 155.979(112) 0 35 35 H 14 1.088266( 34) 12 112.724( 74) 7 37.909(113) 0 36 36 H 14 1.086864( 35) 12 113.771( 75) 7 274.127(114) 0 37 37 H 15 1.088093( 36) 12 109.913( 76) 7 183.303(115) 0 38 38 H 15 1.086842( 37) 12 113.187( 77) 7 63.517(116) 0 39 39 H 15 1.088104( 38) 12 111.317( 78) 7 301.922(117) 0 40 40 H 16 1.079182( 39) 3 109.014( 79) 2 123.125(118) 0 41 41 H 16 1.077669( 40) 3 108.814( 80) 2 363.628(119) 0 42 42 H 16 1.079309( 41) 3 109.030( 81) 2 243.969(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.366801 3 7 0 1.141889 0.000000 2.068251 4 6 0 2.319660 -0.008423 1.412991 5 6 0 2.373752 -0.004223 0.053661 6 6 0 1.198198 0.025493 -0.722989 7 6 0 1.270703 -0.068323 -2.238335 8 14 0 -0.374680 -0.358622 -3.209995 9 6 0 -1.364091 -1.765351 -2.410500 10 6 0 0.044822 -0.956231 -4.944923 11 6 0 -1.409341 1.214343 -3.257017 12 14 0 2.522165 1.268360 -2.938103 13 6 0 2.291761 1.595144 -4.774078 14 6 0 4.301058 0.668056 -2.704742 15 6 0 2.247090 2.881481 -2.004932 16 6 0 1.130836 0.003699 3.563454 17 1 0 -0.940719 0.001450 -0.497131 18 1 0 -0.911371 -0.008786 1.924982 19 1 0 3.203282 -0.028246 2.015145 20 1 0 3.331585 -0.040229 -0.413279 21 1 0 1.827631 -0.998169 -2.421380 22 1 0 -1.965706 -2.245601 -3.179291 23 1 0 -2.053738 -1.447778 -1.633757 24 1 0 -0.717799 -2.533215 -1.989416 25 1 0 -0.849040 -1.392232 -5.387007 26 1 0 0.804183 -1.736398 -4.934086 27 1 0 0.380915 -0.172981 -5.612260 28 1 0 -2.327622 1.042967 -3.815229 29 1 0 -0.884330 2.031372 -3.746106 30 1 0 -1.696917 1.562166 -2.266685 31 1 0 2.986052 2.384553 -5.058842 32 1 0 1.295925 1.938532 -5.034738 33 1 0 2.524302 0.729541 -5.386867 34 1 0 4.933488 1.164224 -3.438338 35 1 0 4.408724 -0.402144 -2.870277 36 1 0 4.719481 0.906089 -1.730300 37 1 0 2.889074 3.659627 -2.412718 38 1 0 2.469582 2.805313 -0.943838 39 1 0 1.219967 3.226320 -2.105308 40 1 0 1.684489 -0.850739 3.921276 41 1 0 0.110156 -0.058474 3.903626 42 1 0 1.577389 0.920712 3.916419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366801 0.000000 3 N 2.362535 1.340127 0.000000 4 C 2.716144 2.320135 1.347807 0.000000 5 C 2.374363 2.712758 2.361372 1.360412 0.000000 6 C 1.399658 2.409056 2.791924 2.412723 1.409253 7 C 2.574781 3.823135 4.309054 3.799484 2.544420 8 Si 3.251625 4.606090 5.503497 5.362286 4.281464 9 C 3.284466 4.386937 5.427302 5.592486 4.810939 10 C 5.036731 6.383906 7.162580 6.818819 5.596077 11 C 3.750870 4.984031 6.028423 6.099965 5.172744 12 Si 4.074617 5.148034 5.345791 4.539075 3.254557 13 C 5.530685 6.745892 7.119281 6.391559 5.086429 14 C 5.124551 5.960106 5.762648 4.619446 3.431508 15 C 4.167984 4.972014 5.110305 4.476495 3.546989 16 C 3.738584 2.470645 1.495248 2.457222 3.723379 17 H 1.063999 2.087869 3.304307 3.778721 3.359929 18 H 2.129843 1.068757 2.058271 3.271345 3.780728 19 H 3.784524 3.268358 2.062271 1.069472 2.129815 20 H 3.357361 3.777534 3.309740 2.088125 1.066195 21 H 3.193690 4.322834 4.650093 3.990499 2.722499 22 H 4.360576 5.438169 6.498967 6.667712 5.857189 23 H 2.997176 3.913727 5.100290 5.520963 4.953172 24 H 3.300029 4.265748 5.132278 5.213166 4.486386 25 H 5.628412 6.947885 7.841109 7.628601 6.474089 26 H 5.292164 6.585057 7.222316 6.750404 5.508321 27 H 5.627830 6.991588 7.720055 7.289715 6.008538 28 H 4.589289 5.775729 6.909459 7.073679 6.178012 29 H 4.352221 5.572283 6.483733 6.406450 5.403423 30 H 3.233844 4.303732 5.412102 5.669184 4.940438 31 H 6.339912 7.476061 7.738378 6.932174 5.676165 32 H 5.548505 6.813004 7.364379 6.812626 5.552280 33 H 5.993552 7.246818 7.617223 6.842846 5.491851 34 H 6.125104 6.984561 6.786322 5.634056 4.484593 35 H 5.276084 6.127920 5.934896 4.781797 3.584531 36 H 5.107684 5.717214 5.296146 4.059033 3.084417 37 H 5.249841 6.002032 6.043560 5.330560 4.446614 38 H 3.854795 4.394049 4.324955 3.673449 2.982898 39 H 4.041012 4.894180 5.275778 4.904214 4.053242 40 H 4.351743 3.175941 2.109946 2.721109 4.018721 41 H 3.905617 2.539888 2.106298 3.329816 4.466435 42 H 4.321366 3.136307 2.110236 2.771536 4.051000 6 7 8 9 10 6 C 0.000000 7 C 1.519978 0.000000 8 Si 2.967607 1.932791 0.000000 9 C 3.552484 3.138739 1.896580 0.000000 10 C 4.485398 3.101094 1.882311 3.010484 0.000000 11 C 3.825431 3.140952 1.883335 3.097937 3.110468 12 Si 2.864322 1.960243 3.333572 4.958301 3.887591 13 C 4.480068 3.199949 3.656974 5.499516 3.404032 14 C 3.737375 3.153227 4.813717 6.172678 5.076639 15 C 3.301548 3.115951 4.338677 5.898996 5.312397 16 C 4.287027 5.803922 6.948199 6.711358 8.630954 17 H 2.150943 2.815501 2.794582 2.638524 4.655245 18 H 3.385736 4.700873 5.174787 4.699668 7.000540 19 H 3.394204 4.672104 6.341376 6.592781 7.699323 20 H 2.156751 2.752971 4.653965 5.386493 5.672536 21 H 2.080529 1.099221 2.425100 3.282648 3.090055 22 H 4.604518 4.012516 2.468400 1.087944 2.970212 23 H 3.684443 3.649702 2.547553 1.086184 3.950873 24 H 3.438295 3.176758 2.517221 1.088403 3.435621 25 H 5.287173 4.019973 2.456165 3.043697 1.088359 26 H 4.581796 3.204245 2.502094 3.327272 1.088764 27 H 4.961080 3.490851 2.525126 3.978939 1.082486 28 H 4.798814 4.082830 2.478859 3.284556 3.301741 29 H 4.183267 3.365451 2.501846 4.053286 3.350561 30 H 3.622990 3.386158 2.515467 3.347212 4.068039 31 H 5.249877 4.112698 4.715693 6.569563 4.452487 32 H 4.718098 3.442088 3.376021 5.261279 3.154834 33 H 4.899592 3.481573 3.785098 5.495712 3.030670 34 H 4.756283 4.046625 5.527011 7.021279 5.537615 35 H 3.886026 3.218379 4.795650 5.949380 4.863621 36 H 3.766903 3.619620 5.453390 6.679005 5.971136 37 H 4.349848 4.067818 5.237754 6.893461 5.983976 38 H 3.064734 3.372065 4.820350 6.143217 6.003112 39 H 3.486628 3.297718 4.076155 5.629145 5.190194 40 H 4.751153 6.222878 7.438910 7.086730 9.017157 41 H 4.753572 6.250652 7.136439 6.704850 8.894215 42 H 4.740180 6.241254 7.498870 7.476440 9.186679 11 12 13 14 15 11 C 0.000000 12 Si 3.944789 0.000000 13 C 4.018039 1.879010 0.000000 14 C 5.762993 1.891900 3.029674 0.000000 15 C 4.209103 1.883781 3.053658 3.099640 0.000000 16 C 7.378142 6.767969 8.567081 7.055632 6.366676 17 H 3.050850 4.422100 5.592948 5.726616 4.553039 18 H 5.347629 6.088503 7.596714 7.004418 5.811518 19 H 7.114492 5.165246 7.039873 4.895638 5.053892 20 H 5.668965 2.956738 4.772027 2.586956 3.499410 21 H 4.008926 2.426218 3.532121 2.995736 3.924418 22 H 3.505253 5.705005 5.951529 6.927260 6.738972 23 H 3.183883 5.478833 6.164767 6.782860 6.113704 24 H 4.016122 5.084225 5.818517 5.995728 6.173308 25 H 3.412481 4.943775 4.377754 6.161400 6.268100 26 H 4.052052 3.995495 3.652076 4.793695 5.655681 27 H 3.267545 3.716655 2.734985 4.952628 5.081846 28 H 1.088215 4.933618 4.750051 6.731503 5.252171 29 H 1.087374 3.583192 3.366686 5.461806 3.682412 30 H 1.088319 4.282262 4.711439 6.080051 4.167048 31 H 4.892386 2.441027 1.089173 3.196466 3.181096 32 H 3.317108 2.519657 1.085149 4.009217 3.312641 33 H 4.499427 2.507345 1.085751 3.217832 4.018106 34 H 6.345618 2.464865 2.991425 1.088262 3.495764 35 H 6.050824 2.520772 3.477809 1.088266 4.025379 36 H 6.323633 2.533422 3.953885 1.086864 3.176526 37 H 5.016834 2.475643 3.192944 3.320915 1.088093 38 H 4.788322 2.518349 4.020805 3.320084 1.086842 39 H 3.505388 2.494569 3.306329 4.049341 1.088104 40 H 8.084815 7.227957 9.053194 7.284043 7.026089 41 H 7.429921 7.374790 9.099253 7.858882 6.936921 42 H 7.775922 6.928054 8.745852 7.163936 6.273397 16 17 18 19 20 16 C 0.000000 17 H 4.558475 0.000000 18 H 2.618274 2.422313 0.000000 19 H 2.587144 4.846148 4.115687 0.000000 20 H 4.545287 4.273330 4.844701 2.431840 0.000000 21 H 6.107986 3.516495 5.231814 4.745093 2.685515 22 H 7.753228 3.646070 5.671734 7.656191 6.369912 23 H 6.265725 2.151975 4.005038 6.554832 5.698462 24 H 6.378695 2.949769 4.661837 6.138913 5.009660 25 H 9.272502 5.085434 7.441975 8.548311 6.636528 26 H 8.680025 5.074581 7.278365 7.547534 5.449995 27 H 9.208003 5.285989 7.648985 8.134125 5.979420 28 H 8.214985 3.744066 6.005162 8.107506 6.691277 29 H 7.848696 3.831397 6.026958 7.358166 5.759618 30 H 6.664497 2.477698 4.544782 6.698912 5.593622 31 H 9.135331 6.473632 8.348160 7.477304 5.251687 32 H 8.814745 5.417078 7.556580 7.563535 5.423770 33 H 9.087180 6.037053 8.112467 7.471615 5.097139 34 H 8.051837 6.671511 8.018949 5.844320 3.628744 35 H 7.232022 5.866110 7.173051 5.045813 2.707037 36 H 6.458832 5.863185 6.775292 4.147312 2.134553 37 H 7.223008 5.631967 6.834932 5.771057 4.228771 38 H 5.473295 4.437493 5.251679 4.162085 3.020207 39 H 6.521356 4.201735 5.590327 5.612830 4.241725 40 H 1.079182 5.209632 3.381207 2.572269 4.707252 41 H 1.077669 4.524885 2.227334 3.624183 5.386428 42 H 1.079309 5.163849 3.320199 2.675611 4.769371 21 22 23 24 25 21 H 0.000000 22 H 4.064472 0.000000 23 H 3.985916 1.741535 0.000000 24 H 3.003694 1.748084 1.757669 0.000000 25 H 4.014325 2.617096 3.942241 3.586459 0.000000 26 H 2.811783 3.318265 4.375293 3.409169 1.748352 27 H 3.599394 3.965063 4.835403 4.461264 1.746454 28 H 4.834789 3.368988 3.322295 4.325991 3.253749 29 H 4.276418 4.447826 4.234858 4.893787 3.796692 30 H 4.359092 3.924818 3.096399 4.219917 4.379929 31 H 4.443079 7.034980 7.198434 6.879268 5.392562 32 H 3.966934 5.620311 5.852692 5.772832 3.977306 33 H 3.502063 5.821086 6.307536 5.718345 3.985142 34 H 3.918736 7.700188 7.674660 6.907060 6.615921 35 H 2.686781 6.642830 6.662263 5.621265 5.912554 36 H 3.530805 7.531564 7.171228 6.438942 7.047142 37 H 4.777216 7.682985 7.150089 7.179137 6.952782 38 H 4.130582 7.083839 6.247016 6.304960 6.955170 39 H 4.279657 6.422140 5.725967 6.077879 6.031696 40 H 6.345984 8.104790 6.722291 6.598333 9.662097 41 H 6.621060 7.698080 6.105343 6.444982 9.434767 42 H 6.626645 8.539799 7.042677 7.216398 9.888934 26 27 28 29 30 26 H 0.000000 27 H 1.755946 0.000000 28 H 4.334157 3.470450 0.000000 29 H 4.296332 3.153180 1.750661 0.000000 30 H 4.924536 4.303602 1.750813 1.751896 0.000000 31 H 4.664585 3.692423 5.619747 4.102178 5.513860 32 H 3.709050 2.372606 3.926746 2.534305 4.094004 33 H 3.040506 2.336547 5.109741 4.000704 5.314837 34 H 5.263272 5.219192 7.271896 5.890134 6.744880 35 H 4.362597 4.877933 6.954110 5.891138 6.442180 36 H 5.707586 5.920908 7.350328 6.060729 6.472118 37 H 6.310400 5.587200 6.002322 4.320615 5.044996 38 H 6.270787 5.918355 5.862074 4.438515 4.544782 39 H 5.727428 4.955599 4.502915 2.923728 3.362091 40 H 8.942973 9.646085 8.918333 8.584530 7.452978 41 H 9.022320 9.520425 8.169250 7.992175 6.630589 42 H 9.273054 9.665580 8.662704 8.124526 7.025903 31 32 33 34 35 31 H 0.000000 32 H 1.748155 0.000000 33 H 1.749251 1.759138 0.000000 34 H 2.812072 4.047211 3.128881 0.000000 35 H 3.818311 4.455690 3.341405 1.746877 0.000000 36 H 4.033587 4.868879 4.268543 1.740640 1.762836 37 H 2.938910 3.517851 4.190946 3.385050 4.360812 38 H 4.168578 4.343298 4.904318 3.871246 4.214170 39 H 3.542738 3.200894 4.324792 4.451905 4.890716 40 H 9.633468 9.388354 9.478613 8.293371 7.331295 41 H 9.724453 9.235173 9.631320 8.869271 8.030041 42 H 9.202308 9.013234 9.353306 8.087964 7.471657 36 37 38 39 40 36 H 0.000000 37 H 3.376101 0.000000 38 H 3.047560 1.750267 0.000000 39 H 4.215531 1.751621 1.757213 0.000000 40 H 6.651161 7.868540 6.136157 7.290947 0.000000 41 H 7.342846 7.838550 6.104594 6.937495 1.762532 42 H 6.462074 7.019983 5.288651 6.457924 1.774693 41 42 41 H 0.000000 42 H 1.764013 0.000000 Interatomic angles: C1-C2-N3=121.562 C2-N3-C4=119.3478 N3-C4-C5=121.3663 C2-C1-C6=121.1009 C1-C6-C7=123.6889 C6-C7-Si8=118.0248 C7-Si8-C9=110.0957 C7-Si8-C10=108.7429 C9-Si8-C10=105.6237 C7-Si8-C11=110.7806 C9-Si8-C11=110.0847 C10-Si8-C11=111.3824 C6-C7-Si12=110.1365 Si8-C7-Si12=117.8037 C7-Si12-C13=112.8992 C7-Si12-C14=109.87 C13-Si12-C14=106.9179 C7-Si12-C15=108.292 C13-Si12-C15=108.4934 C14-Si12-C15=110.3596 C2-N3-C16=121.1383 C4-N3-C16=119.5134 C2-C1-H17=117.8546 C6-C1-H17=121.0314 C1-C2-H18=121.4847 N3-C2-H18=116.9511 N3-C4-H19=116.6394 C5-C4-H19=121.9917 C4-C5-H20=118.2434 C6-C7-H21=104.0279 Si8-C7-H21=102.7413 Si12-C7-H21=101.1816 Si8-C9-H22=108.5429 Si8-C9-H23=114.5711 H22-C9-H23=106.4566 Si8-C9-H24=112.1229 H22-C9-H24=106.8773 H23-C9-H24=107.8559 Si8-C10-H25=108.5745 Si8-C10-H26=111.9479 H25-C10-H26=106.8459 Si8-C10-H27=114.0597 H25-C10-H27=107.1245 H26-C10-H27=107.9429 Si8-C11-H28=110.1735 Si8-C11-H29=111.9335 H28-C11-H29=107.1595 Si8-C11-H30=112.9156 H28-C11-H30=107.1055 H29-C11-H30=107.2616 Si12-C13-H31=107.6587 Si12-C13-H32=113.7199 H31-C13-H32=107.0275 Si12-C13-H33=112.7402 H31-C13-H33=107.0817 H32-C13-H33=108.2557 Si12-C14-H34=108.5789 Si12-C14-H35=112.7243 H34-C14-H35=106.7578 Si12-C14-H36=113.7711 H34-C14-H36=106.3075 H35-C14-H36=108.28 Si12-C15-H37=109.9128 Si12-C15-H38=113.1868 H37-C15-H38=107.1712 Si12-C15-H39=111.3168 H37-C15-H39=107.2012 H38-C15-H39=107.7891 N3-C16-H40=109.0145 N3-C16-H41=108.8144 H40-C16-H41=109.6067 N3-C16-H42=109.03 H40-C16-H42=110.6096 H41-C16-H42=109.7337 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.555295 -1.140313 0.331955 2 6 0 2.916830 -1.152169 0.451235 3 7 0 3.668365 -0.133344 0.011768 4 6 0 3.070704 0.925744 -0.569366 5 6 0 1.718799 0.987937 -0.707955 6 6 0 0.888583 -0.047354 -0.233709 7 6 0 -0.610581 -0.010487 -0.481662 8 14 0 -1.632927 -1.606851 -0.104681 9 6 0 -0.777413 -3.121944 -0.859402 10 6 0 -3.297239 -1.478709 -0.974587 11 6 0 -1.844824 -1.841726 1.751898 12 14 0 -1.349417 1.708069 0.104206 13 6 0 -3.213324 1.661244 0.337314 14 6 0 -0.989981 3.038080 -1.192390 15 6 0 -0.552777 2.164164 1.749190 16 6 0 5.157020 -0.154603 0.150408 17 1 0 1.016483 -1.979711 0.702344 18 1 0 3.431384 -1.978892 0.891696 19 1 0 3.712863 1.704883 -0.921989 20 1 0 1.300620 1.835825 -1.200891 21 1 0 -0.697877 0.081087 -1.573578 22 1 0 -1.535263 -3.866960 -1.092289 23 1 0 -0.059212 -3.607689 -0.205159 24 1 0 -0.270848 -2.883998 -1.792887 25 1 0 -3.746448 -2.469362 -1.011239 26 1 0 -3.193197 -1.141142 -2.004456 27 1 0 -4.004840 -0.825991 -0.479575 28 1 0 -2.430565 -2.736638 1.952525 29 1 0 -2.368649 -1.006099 2.209847 30 1 0 -0.897524 -1.955107 2.275544 31 1 0 -3.523726 2.634862 0.714164 32 1 0 -3.544606 0.921056 1.058370 33 1 0 -3.748492 1.493709 -0.592407 34 1 0 -1.728492 3.830803 -1.089889 35 1 0 -1.070143 2.664393 -2.211338 36 1 0 -0.017691 3.510114 -1.077896 37 1 0 -0.987307 3.086936 2.128164 38 1 0 0.520190 2.321084 1.676104 39 1 0 -0.725948 1.395143 2.499250 40 1 0 5.602736 -0.037420 -0.825419 41 1 0 5.453330 -1.101079 0.572018 42 1 0 5.460928 0.647374 0.805680 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5546598 0.3061826 0.2305311 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1420.5016344344 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -1133.66331212 A.U. after 8 cycles Convg = 0.2995D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000654172 0.010692243 -0.000697948 2 6 -0.000004555 0.000001863 -0.000005771 3 7 0.000007092 -0.000002428 0.000002479 4 6 -0.000000891 -0.000005308 0.000002061 5 6 0.000003027 0.000010395 -0.000014052 6 6 -0.001278225 -0.014158267 0.000821328 7 6 0.006976370 -0.000998137 0.000406843 8 14 -0.000000186 -0.000004029 -0.000002603 9 6 0.000003181 -0.000008981 -0.000011473 10 6 -0.000005553 0.000000829 -0.000004012 11 6 0.000003021 0.000002006 0.000012608 12 14 -0.005055460 0.004454825 -0.000515335 13 6 0.000004381 0.000004527 -0.000002742 14 6 0.000005026 0.000019400 0.000000728 15 6 0.000003789 -0.000004001 0.000001884 16 6 -0.000000567 0.000000929 -0.000000302 17 1 0.000002984 -0.000001902 0.000001433 18 1 0.000000351 -0.000000400 0.000000831 19 1 -0.000000137 0.000001009 -0.000000109 20 1 0.000008152 0.000002355 -0.000006184 21 1 0.000007167 0.000004177 -0.000001530 22 1 -0.000003191 0.000000004 0.000003090 23 1 -0.000001063 0.000004108 -0.000002374 24 1 -0.000000399 0.000000154 0.000001052 25 1 -0.000000399 -0.000002865 0.000002072 26 1 0.000001334 -0.000000485 -0.000000237 27 1 -0.000010347 -0.000010170 0.000003695 28 1 0.000000048 -0.000000505 -0.000000509 29 1 0.000003695 0.000002607 0.000000551 30 1 -0.000001438 -0.000000294 0.000000306 31 1 -0.000000869 0.000002275 0.000001566 32 1 0.000003083 0.000000704 0.000001158 33 1 0.000005037 0.000005874 0.000002590 34 1 0.000002948 -0.000004147 0.000000590 35 1 -0.000005599 -0.000001451 -0.000002692 36 1 -0.000005883 -0.000008592 0.000006232 37 1 -0.000002484 0.000000921 -0.000002901 38 1 -0.000000379 0.000001967 0.000001613 39 1 -0.000008590 -0.000001342 -0.000004040 40 1 0.000000227 0.000000388 0.000000022 41 1 -0.000000422 -0.000000059 0.000000034 42 1 -0.000000103 -0.000000197 0.000000049 ------------------------------------------------------------------- Cartesian Forces: Max 0.014158267 RMS 0.001811574 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000021( 1) 3 N 2 0.000006( 2) 1 -0.000059( 42) 4 C 3 0.000018( 3) 2 -0.000006( 43) 1 0.000052( 82) 0 5 C 4 0.000021( 4) 3 0.000022( 44) 2 0.000028( 83) 0 6 C 1 -0.000018( 5) 2 -0.000092( 45) 3 0.000046( 84) 0 7 C 6 -0.000019( 6) 1 0.000043( 46) 2 0.000015( 85) 0 8 Si 7 0.000011( 7) 6 -0.000091( 47) 1 -0.000015( 86) 0 9 C 8 0.000000( 8) 7 0.000024( 48) 6 -0.000014( 87) 0 10 C 8 -0.000001( 9) 7 0.000062( 49) 6 0.000043( 88) 0 11 C 8 0.000000( 10) 7 -0.000045( 50) 6 -0.000027( 89) 0 12 Si 7 0.000004( 11) 6 -0.000140( 51) 1 -0.023556( 90) 0 13 C 12 -0.000002( 12) 7 0.000071( 52) 6 0.000004( 91) 0 14 C 12 -0.000004( 13) 7 -0.000025( 53) 6 -0.000014( 92) 0 15 C 12 -0.000003( 14) 7 -0.000020( 54) 6 -0.000036( 93) 0 16 C 3 0.000000( 15) 2 -0.000003( 55) 1 -0.000002( 94) 0 17 H 1 -0.000003( 16) 2 0.000000( 56) 3 -0.000003( 95) 0 18 H 2 0.000000( 17) 1 0.000002( 57) 6 0.000001( 96) 0 19 H 4 0.000000( 18) 3 0.000000( 58) 2 -0.000002( 97) 0 20 H 5 0.000010( 19) 4 0.000004( 59) 3 -0.000005( 98) 0 21 H 7 0.000000( 20) 6 0.000003( 60) 1 -0.000017( 99) 0 22 H 9 0.000000( 21) 8 0.000007( 61) 7 -0.000006( 100) 0 23 H 9 0.000000( 22) 8 -0.000008( 62) 7 0.000005( 101) 0 24 H 9 0.000000( 23) 8 0.000001( 63) 7 0.000002( 102) 0 25 H 10 0.000001( 24) 8 -0.000003( 64) 7 -0.000006( 103) 0 26 H 10 0.000001( 25) 8 0.000000( 65) 7 -0.000001( 104) 0 27 H 10 -0.000013( 26) 8 0.000006( 66) 7 -0.000013( 105) 0 28 H 11 0.000000( 27) 8 -0.000001( 67) 7 -0.000001( 106) 0 29 H 11 0.000003( 28) 8 -0.000003( 68) 7 -0.000005( 107) 0 30 H 11 0.000001( 29) 8 0.000001( 69) 7 -0.000003( 108) 0 31 H 13 0.000001( 30) 12 -0.000003( 70) 7 -0.000005( 109) 0 32 H 13 -0.000003( 31) 12 -0.000001( 71) 7 0.000003( 110) 0 33 H 13 -0.000005( 32) 12 0.000000( 72) 7 -0.000012( 111) 0 34 H 14 -0.000001( 33) 12 0.000009( 73) 7 -0.000004( 112) 0 35 H 14 0.000001( 34) 12 -0.000013( 74) 7 0.000003( 113) 0 36 H 14 0.000001( 35) 12 -0.000006( 75) 7 0.000022( 114) 0 37 H 15 0.000000( 36) 12 -0.000001( 76) 7 0.000008( 115) 0 38 H 15 0.000001( 37) 12 0.000004( 77) 7 0.000000( 116) 0 39 H 15 0.000008( 38) 12 -0.000011( 78) 7 -0.000001( 117) 0 40 H 16 0.000000( 39) 3 0.000000( 79) 2 0.000001( 118) 0 41 H 16 0.000000( 40) 3 0.000000( 80) 2 0.000000( 119) 0 42 H 16 0.000000( 41) 3 0.000000( 81) 2 0.000000( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.023556465 RMS 0.002150535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 34 out of a maximum of 130 on scan point 5 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 2 3 4 6 5 7 8 10 9 11 13 12 15 17 16 14 18 20 19 22 21 23 24 25 26 27 28 29 31 30 32 33 34 Trust test= 6.01D-01 RLast= 1.80D-02 DXMaxT set to 5.00D-02 Eigenvalues --- 0.00018 0.00057 0.00129 0.00169 0.00353 Eigenvalues --- 0.00460 0.00602 0.01239 0.03047 0.03605 Eigenvalues --- 0.04121 0.05988 0.07600 0.07644 0.07741 Eigenvalues --- 0.07802 0.07858 0.07997 0.08098 0.08134 Eigenvalues --- 0.08183 0.08411 0.08567 0.08789 0.09191 Eigenvalues --- 0.09808 0.10387 0.12098 0.12316 0.15639 Eigenvalues --- 0.16759 0.17315 0.17778 0.18323 0.18477 Eigenvalues --- 0.18644 0.19086 0.19536 0.19817 0.20022 Eigenvalues --- 0.20345 0.20520 0.20940 0.21764 0.22225 Eigenvalues --- 0.23035 0.24082 0.24298 0.26029 0.28245 Eigenvalues --- 0.29720 0.30003 0.30184 0.30310 0.31073 Eigenvalues --- 0.31118 0.31383 0.31687 0.31913 0.32326 Eigenvalues --- 0.32470 0.32619 0.32845 0.33413 0.33629 Eigenvalues --- 0.33732 0.34019 0.34118 0.34376 0.34963 Eigenvalues --- 0.35112 0.35156 0.35667 0.36398 0.37335 Eigenvalues --- 0.37642 0.38278 0.38313 0.38348 0.38397 Eigenvalues --- 0.38413 0.38474 0.38510 0.38520 0.38561 Eigenvalues --- 0.38609 0.38750 0.38849 0.39037 0.39175 Eigenvalues --- 0.39292 0.39439 0.39503 0.39755 0.40310 Eigenvalues --- 0.40705 0.40933 0.41156 0.41247 0.41318 Eigenvalues --- 0.41621 0.43692 0.44554 0.44665 0.47254 Eigenvalues --- 0.48053 0.48408 0.49213 0.51829 0.56219 Eigenvalues --- 0.57997 0.59896 0.61784 0.73963 0.77680 Eigenvalues --- 0.82039 2.06713 3.45865 24.159161000.00000 RFO step: Lambda=-1.28734579D-07. Quartic linear search produced a step of -0.29018. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.58288 -0.00002 0.00000 0.00001 0.00000 2.58288 r2 2.53247 0.00001 0.00001 0.00000 0.00002 2.53249 r3 2.54699 0.00002 0.00000 0.00001 0.00001 2.54700 r4 2.57081 0.00002 0.00000 -0.00001 0.00000 2.57080 r5 2.64497 -0.00002 0.00000 -0.00002 -0.00002 2.64495 r6 2.87234 -0.00002 -0.00001 -0.00003 -0.00003 2.87231 r7 3.65245 0.00001 0.00000 -0.00001 -0.00001 3.65244 r8 3.58402 0.00000 -0.00001 -0.00005 -0.00007 3.58395 r9 3.55705 0.00000 0.00000 0.00006 0.00006 3.55711 r10 3.55899 0.00000 0.00000 0.00001 0.00001 3.55900 r11 3.70432 0.00000 0.00002 0.00006 0.00009 3.70441 r12 3.55082 0.00000 0.00000 -0.00001 -0.00001 3.55081 r13 3.57517 0.00000 -0.00003 -0.00006 -0.00009 3.57508 r14 3.55983 0.00000 0.00000 0.00001 0.00001 3.55984 r15 2.82561 0.00000 0.00000 0.00000 0.00000 2.82561 r16 2.01067 0.00000 0.00000 -0.00001 -0.00001 2.01065 r17 2.01966 0.00000 0.00000 0.00000 0.00000 2.01966 r18 2.02101 0.00000 0.00000 0.00000 0.00000 2.02101 r19 2.01482 0.00001 0.00001 0.00001 0.00002 2.01483 r20 2.07723 0.00000 0.00000 0.00001 0.00002 2.07724 r21 2.05592 0.00000 0.00000 0.00000 0.00000 2.05591 r22 2.05259 0.00000 0.00000 -0.00001 -0.00001 2.05257 r23 2.05678 0.00000 0.00000 0.00001 0.00001 2.05679 r24 2.05670 0.00000 0.00000 -0.00002 -0.00002 2.05668 r25 2.05747 0.00000 0.00000 -0.00001 -0.00001 2.05746 r26 2.04560 -0.00001 0.00000 0.00002 0.00002 2.04562 r27 2.05643 0.00000 0.00000 0.00000 0.00001 2.05643 r28 2.05484 0.00000 0.00000 0.00002 0.00002 2.05486 r29 2.05663 0.00000 -0.00001 -0.00002 -0.00002 2.05660 r30 2.05824 0.00000 0.00000 0.00000 0.00000 2.05824 r31 2.05063 0.00000 0.00000 0.00001 0.00001 2.05064 r32 2.05177 -0.00001 0.00000 -0.00002 -0.00002 2.05175 r33 2.05652 0.00000 0.00000 -0.00001 -0.00001 2.05651 r34 2.05652 0.00000 0.00001 0.00002 0.00002 2.05655 r35 2.05388 0.00000 -0.00001 -0.00002 -0.00003 2.05385 r36 2.05620 0.00000 0.00000 0.00000 0.00000 2.05620 r37 2.05383 0.00000 0.00000 -0.00001 -0.00001 2.05382 r38 2.05622 0.00001 0.00000 0.00002 0.00002 2.05624 r39 2.03936 0.00000 -0.00001 0.00002 0.00001 2.03937 r40 2.03650 0.00000 0.00000 -0.00001 0.00000 2.03650 r41 2.03960 0.00000 0.00001 -0.00002 -0.00001 2.03959 a1 2.12166 -0.00006 0.00000 0.00000 0.00000 2.12166 a2 2.08301 -0.00001 0.00001 0.00001 0.00002 2.08303 a3 2.11824 0.00002 0.00000 0.00000 -0.00001 2.11824 a4 2.11361 -0.00009 -0.00002 -0.00003 -0.00005 2.11356 a5 2.15878 0.00004 0.00002 0.00000 0.00002 2.15880 a6 2.05992 -0.00009 -0.00004 -0.00008 -0.00012 2.05980 a7 1.92153 0.00002 -0.00004 -0.00010 -0.00014 1.92139 a8 1.89792 0.00006 0.00002 0.00009 0.00010 1.89802 a9 1.93349 -0.00004 0.00006 -0.00004 0.00002 1.93351 a10 1.92224 -0.00014 -0.00006 -0.00011 -0.00016 1.92208 a11 1.97046 0.00007 -0.00001 0.00007 0.00006 1.97052 a12 1.91759 -0.00002 -0.00003 0.00000 -0.00003 1.91757 a13 1.89005 -0.00002 0.00006 -0.00007 -0.00001 1.89005 a14 2.11426 0.00000 -0.00003 0.00006 0.00003 2.11429 a15 2.05695 0.00000 0.00002 0.00002 0.00004 2.05699 a16 2.12031 0.00000 0.00001 0.00000 0.00001 2.12032 a17 2.03574 0.00000 0.00000 -0.00002 -0.00001 2.03573 a18 2.06374 0.00000 0.00001 0.00002 0.00003 2.06377 a19 1.81563 0.00000 -0.00002 -0.00002 -0.00005 1.81558 a20 1.89443 0.00001 -0.00002 0.00007 0.00005 1.89448 a21 1.99964 -0.00001 0.00003 0.00005 0.00008 1.99973 a22 1.95691 0.00000 -0.00001 -0.00011 -0.00011 1.95680 a23 1.89498 0.00000 -0.00001 0.00003 0.00002 1.89501 a24 1.95386 0.00000 0.00000 0.00022 0.00022 1.95408 a25 1.99072 0.00001 0.00000 -0.00022 -0.00021 1.99050 a26 1.92289 0.00000 -0.00003 -0.00003 -0.00006 1.92283 a27 1.95361 0.00000 -0.00002 -0.00008 -0.00010 1.95351 a28 1.97075 0.00000 0.00005 0.00013 0.00017 1.97092 a29 1.87900 0.00000 0.00001 -0.00001 0.00000 1.87900 a30 1.98479 0.00000 -0.00002 -0.00008 -0.00010 1.98469 a31 1.96769 0.00000 0.00001 0.00009 0.00010 1.96779 a32 1.89506 0.00001 0.00003 0.00007 0.00010 1.89516 a33 1.96741 -0.00001 -0.00009 -0.00028 -0.00038 1.96703 a34 1.98568 -0.00001 0.00007 0.00022 0.00029 1.98597 a35 1.91834 0.00000 -0.00004 -0.00001 -0.00005 1.91828 a36 1.97548 0.00000 0.00006 0.00016 0.00022 1.97570 a37 1.94285 -0.00001 -0.00002 -0.00015 -0.00017 1.94268 a38 1.90266 0.00000 -0.00001 0.00004 0.00002 1.90268 a39 1.89917 0.00000 0.00000 -0.00001 0.00000 1.89917 a40 1.90293 0.00000 0.00001 -0.00003 -0.00002 1.90292 d1 -0.00717 0.00005 0.00003 0.00002 0.00005 -0.00712 d2 0.01094 0.00003 -0.00001 0.00004 0.00003 0.01097 d3 -0.02127 0.00005 -0.00001 0.00002 0.00000 -0.02127 d4 3.06614 0.00001 0.00001 0.00005 0.00006 3.06620 d6 5.45536 -0.00001 -0.00007 -0.00078 -0.00085 5.45451 d7 3.44341 0.00004 -0.00002 -0.00081 -0.00083 3.44258 d8 1.30152 -0.00003 -0.00006 -0.00080 -0.00085 1.30066 d10 3.45188 0.00000 0.00009 0.00039 0.00049 3.45236 d11 1.37065 -0.00001 0.00010 0.00035 0.00045 1.37110 d12 5.54892 -0.00004 0.00006 0.00017 0.00023 5.54915 d13 3.13870 0.00000 -0.00025 0.00065 0.00039 3.13910 d14 3.14313 0.00000 -0.00003 -0.00001 -0.00004 3.14310 d15 3.12996 0.00000 0.00000 -0.00001 -0.00001 3.12995 d16 3.16271 0.00000 -0.00002 -0.00002 -0.00005 3.16266 d17 3.17240 0.00000 -0.00001 -0.00010 -0.00011 3.17229 d18 4.23641 -0.00002 -0.00004 -0.00009 -0.00013 4.23628 d19 3.63767 -0.00001 -0.00009 -0.00189 -0.00197 3.63570 d20 1.56403 0.00001 -0.00009 -0.00195 -0.00203 1.56200 d21 5.69427 0.00000 -0.00009 -0.00188 -0.00197 5.69230 d22 2.85561 -0.00001 -0.00006 -0.00384 -0.00390 2.85172 d23 0.80115 0.00000 -0.00005 -0.00398 -0.00403 0.79712 d24 4.93875 -0.00001 -0.00006 -0.00395 -0.00400 4.93475 d25 3.13085 0.00000 0.00008 -0.00087 -0.00079 3.13006 d26 1.05165 -0.00001 0.00012 -0.00079 -0.00067 1.05098 d27 5.22008 0.00000 0.00010 -0.00084 -0.00075 5.21934 d28 3.08710 0.00000 -0.00030 -0.00001 -0.00030 3.08680 d29 1.02072 0.00000 -0.00029 0.00007 -0.00022 1.02050 d30 5.14455 -0.00001 -0.00028 0.00007 -0.00022 5.14434 d31 2.72236 0.00000 0.00020 0.00151 0.00171 2.72407 d32 0.66164 0.00000 0.00024 0.00165 0.00189 0.66354 d33 4.78441 0.00002 0.00029 0.00180 0.00209 4.78650 d34 3.19924 0.00001 0.00002 0.00051 0.00052 3.19976 d35 1.10859 0.00000 0.00001 0.00038 0.00040 1.10898 d36 5.26954 0.00000 -0.00003 0.00037 0.00034 5.26988 d37 2.14894 0.00000 0.00295 -0.00743 -0.00448 2.14446 d38 6.34651 0.00000 0.00302 -0.00761 -0.00459 6.34192 d39 4.25806 0.00000 0.00294 -0.00740 -0.00446 4.25360 d5 6.20839 -0.00002 -0.00018 -0.00016 -0.00035 6.20804 d9 2.35619 -0.02356 0.00000 0.00000 0.00000 2.35619 Item Value Threshold Converged? Maximum Force 0.000140 0.002500 YES RMS Force 0.000024 0.001667 YES Maximum Displacement 0.004586 0.010000 YES RMS Displacement 0.001069 0.006667 YES Predicted change in Energy=-1.034272D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! r1 1.3668 -DE/DX = 0.0 ! ! r2 1.3401 -DE/DX = 0.0 ! ! r3 1.3478 -DE/DX = 0.0 ! ! r4 1.3604 -DE/DX = 0.0 ! ! r5 1.3997 -DE/DX = 0.0 ! ! r6 1.52 -DE/DX = 0.0 ! ! r7 1.9328 -DE/DX = 0.0 ! ! r8 1.8966 -DE/DX = 0.0 ! ! r9 1.8823 -DE/DX = 0.0 ! ! r10 1.8833 -DE/DX = 0.0 ! ! r11 1.9602 -DE/DX = 0.0 ! ! r12 1.879 -DE/DX = 0.0 ! ! r13 1.8919 -DE/DX = 0.0 ! ! r14 1.8838 -DE/DX = 0.0 ! ! r15 1.4952 -DE/DX = 0.0 ! ! r16 1.064 -DE/DX = 0.0 ! ! r17 1.0688 -DE/DX = 0.0 ! ! r18 1.0695 -DE/DX = 0.0 ! ! r19 1.0662 -DE/DX = 0.0 ! ! r20 1.0992 -DE/DX = 0.0 ! ! r21 1.0879 -DE/DX = 0.0 ! ! r22 1.0862 -DE/DX = 0.0 ! ! r23 1.0884 -DE/DX = 0.0 ! ! r24 1.0884 -DE/DX = 0.0 ! ! r25 1.0888 -DE/DX = 0.0 ! ! r26 1.0825 -DE/DX = 0.0 ! ! r27 1.0882 -DE/DX = 0.0 ! ! r28 1.0874 -DE/DX = 0.0 ! ! r29 1.0883 -DE/DX = 0.0 ! ! r30 1.0892 -DE/DX = 0.0 ! ! r31 1.0851 -DE/DX = 0.0 ! ! r32 1.0858 -DE/DX = 0.0 ! ! r33 1.0883 -DE/DX = 0.0 ! ! r34 1.0883 -DE/DX = 0.0 ! ! r35 1.0869 -DE/DX = 0.0 ! ! r36 1.0881 -DE/DX = 0.0 ! ! r37 1.0868 -DE/DX = 0.0 ! ! r38 1.0881 -DE/DX = 0.0 ! ! r39 1.0792 -DE/DX = 0.0 ! ! r40 1.0777 -DE/DX = 0.0 ! ! r41 1.0793 -DE/DX = 0.0 ! ! a1 121.562 -DE/DX = -0.0001 ! ! a2 119.3478 -DE/DX = 0.0 ! ! a3 121.3663 -DE/DX = 0.0 ! ! a4 121.1009 -DE/DX = -0.0001 ! ! a5 123.6889 -DE/DX = 0.0 ! ! a6 118.0248 -DE/DX = -0.0001 ! ! a7 110.0957 -DE/DX = 0.0 ! ! a8 108.7429 -DE/DX = 0.0001 ! ! a9 110.7806 -DE/DX = 0.0 ! ! a10 110.1365 -DE/DX = -0.0001 ! ! a11 112.8992 -DE/DX = 0.0001 ! ! a12 109.87 -DE/DX = 0.0 ! ! a13 108.292 -DE/DX = 0.0 ! ! a14 121.1383 -DE/DX = 0.0 ! ! a15 117.8546 -DE/DX = 0.0 ! ! a16 121.4847 -DE/DX = 0.0 ! ! a17 116.6394 -DE/DX = 0.0 ! ! a18 118.2434 -DE/DX = 0.0 ! ! a19 104.0279 -DE/DX = 0.0 ! ! a20 108.5429 -DE/DX = 0.0 ! ! a21 114.5711 -DE/DX = 0.0 ! ! a22 112.1229 -DE/DX = 0.0 ! ! a23 108.5745 -DE/DX = 0.0 ! ! a24 111.9479 -DE/DX = 0.0 ! ! a25 114.0597 -DE/DX = 0.0 ! ! a26 110.1735 -DE/DX = 0.0 ! ! a27 111.9335 -DE/DX = 0.0 ! ! a28 112.9156 -DE/DX = 0.0 ! ! a29 107.6587 -DE/DX = 0.0 ! ! a30 113.7199 -DE/DX = 0.0 ! ! a31 112.7402 -DE/DX = 0.0 ! ! a32 108.5789 -DE/DX = 0.0 ! ! a33 112.7243 -DE/DX = 0.0 ! ! a34 113.7711 -DE/DX = 0.0 ! ! a35 109.9128 -DE/DX = 0.0 ! ! a36 113.1868 -DE/DX = 0.0 ! ! a37 111.3168 -DE/DX = 0.0 ! ! a38 109.0145 -DE/DX = 0.0 ! ! a39 108.8144 -DE/DX = 0.0 ! ! a40 109.03 -DE/DX = 0.0 ! ! d1 -0.4108 -DE/DX = 0.0001 ! ! d2 0.6268 -DE/DX = 0.0 ! ! d3 -1.2188 -DE/DX = 0.0 ! ! d4 175.6768 -DE/DX = 0.0 ! ! d6 312.5692 -DE/DX = 0.0 ! ! d7 197.2931 -DE/DX = 0.0 ! ! d8 74.5714 -DE/DX = 0.0 ! ! d10 197.7781 -DE/DX = 0.0 ! ! d11 78.5327 -DE/DX = 0.0 ! ! d12 317.9295 -DE/DX = 0.0 ! ! d13 179.8344 -DE/DX = 0.0 ! ! d14 180.0883 -DE/DX = 0.0 ! ! d15 179.3335 -DE/DX = 0.0 ! ! d16 181.2099 -DE/DX = 0.0 ! ! d17 181.7649 -DE/DX = 0.0 ! ! d18 242.7283 -DE/DX = 0.0 ! ! d19 208.4233 -DE/DX = 0.0 ! ! d20 89.6124 -DE/DX = 0.0 ! ! d21 326.2576 -DE/DX = 0.0 ! ! d22 163.6146 -DE/DX = 0.0 ! ! d23 45.9027 -DE/DX = 0.0 ! ! d24 282.9696 -DE/DX = 0.0 ! ! d25 179.3847 -DE/DX = 0.0 ! ! d26 60.2551 -DE/DX = 0.0 ! ! d27 299.0887 -DE/DX = 0.0 ! ! d28 176.8778 -DE/DX = 0.0 ! ! d29 58.4831 -DE/DX = 0.0 ! ! d30 294.7611 -DE/DX = 0.0 ! ! d31 155.9795 -DE/DX = 0.0 ! ! d32 37.9094 -DE/DX = 0.0 ! ! d33 274.1266 -DE/DX = 0.0 ! ! d34 183.3029 -DE/DX = 0.0 ! ! d35 63.5174 -DE/DX = 0.0 ! ! d36 301.9223 -DE/DX = 0.0 ! ! d37 123.1251 -DE/DX = 0.0 ! ! d38 363.6283 -DE/DX = 0.0 ! ! d39 243.9688 -DE/DX = 0.0 ! ! d5 355.7145 -DE/DX = 0.0 ! ! d9 135.0 -DE/DX = -0.0236 ! ------------------------------------------------------------------------ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.366801( 1) 3 3 N 2 1.340127( 2) 1 121.562( 42) 4 4 C 3 1.347807( 3) 2 119.348( 43) 1 -0.411( 82) 0 5 5 C 4 1.360412( 4) 3 121.366( 44) 2 0.627( 83) 0 6 6 C 1 1.399658( 5) 2 121.101( 45) 3 -1.219( 84) 0 7 7 C 6 1.519978( 6) 1 123.689( 46) 2 175.677( 85) 0 8 8 Si 7 1.932791( 7) 6 118.025( 47) 1 355.714( 86) 0 9 9 C 8 1.896580( 8) 7 110.096( 48) 6 312.569( 87) 0 10 10 C 8 1.882311( 9) 7 108.743( 49) 6 197.293( 88) 0 11 11 C 8 1.883335( 10) 7 110.781( 50) 6 74.571( 89) 0 12 12 Si 7 1.960243( 11) 6 110.136( 51) 1 150.000( 90) 0 13 13 C 12 1.879010( 12) 7 112.899( 52) 6 197.778( 91) 0 14 14 C 12 1.891900( 13) 7 109.870( 53) 6 78.533( 92) 0 15 15 C 12 1.883781( 14) 7 108.292( 54) 6 317.930( 93) 0 16 16 C 3 1.495248( 15) 2 121.138( 55) 1 179.834( 94) 0 17 17 H 1 1.063999( 16) 2 117.855( 56) 3 180.088( 95) 0 18 18 H 2 1.068757( 17) 1 121.485( 57) 6 179.334( 96) 0 19 19 H 4 1.069472( 18) 3 116.639( 58) 2 181.210( 97) 0 20 20 H 5 1.066195( 19) 4 118.243( 59) 3 181.765( 98) 0 21 21 H 7 1.099221( 20) 6 104.028( 60) 1 242.728( 99) 0 22 22 H 9 1.087944( 21) 8 108.543( 61) 7 208.423(100) 0 23 23 H 9 1.086184( 22) 8 114.571( 62) 7 89.612(101) 0 24 24 H 9 1.088403( 23) 8 112.123( 63) 7 326.258(102) 0 25 25 H 10 1.088359( 24) 8 108.574( 64) 7 163.615(103) 0 26 26 H 10 1.088764( 25) 8 111.948( 65) 7 45.903(104) 0 27 27 H 10 1.082486( 26) 8 114.060( 66) 7 282.970(105) 0 28 28 H 11 1.088215( 27) 8 110.174( 67) 7 179.385(106) 0 29 29 H 11 1.087374( 28) 8 111.933( 68) 7 60.255(107) 0 30 30 H 11 1.088319( 29) 8 112.916( 69) 7 299.089(108) 0 31 31 H 13 1.089173( 30) 12 107.659( 70) 7 176.878(109) 0 32 32 H 13 1.085149( 31) 12 113.720( 71) 7 58.483(110) 0 33 33 H 13 1.085751( 32) 12 112.740( 72) 7 294.761(111) 0 34 34 H 14 1.088262( 33) 12 108.579( 73) 7 155.979(112) 0 35 35 H 14 1.088266( 34) 12 112.724( 74) 7 37.909(113) 0 36 36 H 14 1.086864( 35) 12 113.771( 75) 7 274.127(114) 0 37 37 H 15 1.088093( 36) 12 109.913( 76) 7 183.303(115) 0 38 38 H 15 1.086842( 37) 12 113.187( 77) 7 63.517(116) 0 39 39 H 15 1.088104( 38) 12 111.317( 78) 7 301.922(117) 0 40 40 H 16 1.079182( 39) 3 109.014( 79) 2 123.125(118) 0 41 41 H 16 1.077669( 40) 3 108.814( 80) 2 363.628(119) 0 42 42 H 16 1.079309( 41) 3 109.030( 81) 2 243.969(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.366801 3 7 0 1.141889 0.000000 2.068251 4 6 0 2.319660 -0.008423 1.412991 5 6 0 2.373752 -0.004223 0.053661 6 6 0 1.198198 0.025493 -0.722989 7 6 0 1.270703 -0.068323 -2.238335 8 14 0 -0.374680 -0.358622 -3.209995 9 6 0 -1.364091 -1.765351 -2.410500 10 6 0 0.044822 -0.956231 -4.944923 11 6 0 -1.409341 1.214343 -3.257017 12 14 0 2.836703 0.907119 -2.900689 13 6 0 2.730723 1.301102 -4.734871 14 6 0 4.396177 -0.134388 -2.650511 15 6 0 2.970632 2.526924 -1.948362 16 6 0 1.130836 0.003699 3.563454 17 1 0 -0.940719 0.001450 -0.497131 18 1 0 -0.911371 -0.008786 1.924982 19 1 0 3.203282 -0.028246 2.015145 20 1 0 3.331585 -0.040229 -0.413279 21 1 0 1.827631 -0.998169 -2.421380 22 1 0 -1.965706 -2.245601 -3.179291 23 1 0 -2.053738 -1.447778 -1.633757 24 1 0 -0.717799 -2.533215 -1.989416 25 1 0 -0.849040 -1.392232 -5.387007 26 1 0 0.804183 -1.736398 -4.934086 27 1 0 0.380915 -0.172981 -5.612260 28 1 0 -2.327622 1.042967 -3.815229 29 1 0 -0.884330 2.031372 -3.746106 30 1 0 -1.696917 1.562166 -2.266685 31 1 0 3.610033 1.887416 -4.998209 32 1 0 1.861899 1.892561 -5.004811 33 1 0 2.742876 0.411136 -5.356697 34 1 0 5.147991 0.189207 -3.367711 35 1 0 4.227058 -1.194356 -2.829923 36 1 0 4.844625 -0.022429 -1.666828 37 1 0 3.798674 3.117120 -2.335610 38 1 0 3.147244 2.385034 -0.885394 39 1 0 2.069138 3.126219 -2.058480 40 1 0 1.684489 -0.850739 3.921276 41 1 0 0.110156 -0.058474 3.903626 42 1 0 1.577389 0.920712 3.916419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366801 0.000000 3 N 2.362535 1.340127 0.000000 4 C 2.716144 2.320135 1.347807 0.000000 5 C 2.374363 2.712758 2.361372 1.360412 0.000000 6 C 1.399658 2.409056 2.791924 2.412723 1.409253 7 C 2.574781 3.823135 4.309054 3.799484 2.544420 8 Si 3.251625 4.606090 5.503497 5.362286 4.281464 9 C 3.284466 4.386937 5.427302 5.592486 4.810939 10 C 5.036731 6.383906 7.162580 6.818819 5.596077 11 C 3.750870 4.984031 6.028423 6.099965 5.172744 12 Si 4.157372 5.203962 5.327816 4.439975 3.126187 13 C 5.618605 6.810295 7.106316 6.299209 4.976077 14 C 5.135138 5.956780 5.733687 4.565067 3.379303 15 C 4.359600 5.118623 5.085551 4.260333 3.281930 16 C 3.738584 2.470645 1.495248 2.457222 3.723379 17 H 1.063999 2.087869 3.304307 3.778721 3.359929 18 H 2.129843 1.068757 2.058271 3.271345 3.780728 19 H 3.784524 3.268358 2.062271 1.069472 2.129815 20 H 3.357361 3.777534 3.309740 2.088125 1.066195 21 H 3.193690 4.322834 4.650093 3.990499 2.722499 22 H 4.360576 5.438169 6.498967 6.667712 5.857189 23 H 2.997176 3.913727 5.100290 5.520963 4.953172 24 H 3.300029 4.265748 5.132278 5.213166 4.486386 25 H 5.628412 6.947885 7.841109 7.628601 6.474089 26 H 5.292164 6.585057 7.222316 6.750404 5.508321 27 H 5.627830 6.991588 7.720055 7.289715 6.008538 28 H 4.589289 5.775729 6.909459 7.073679 6.178012 29 H 4.352221 5.572283 6.483733 6.406450 5.403423 30 H 3.233844 4.303732 5.412102 5.669184 4.940438 31 H 6.448005 7.556986 7.719387 6.809019 5.534264 32 H 5.665386 6.902601 7.357202 6.709059 5.426594 33 H 6.032131 7.273089 7.606710 6.795867 5.438818 34 H 6.154599 6.996658 6.755320 5.558203 4.409037 35 H 5.225225 6.075113 5.910742 4.800721 3.628528 36 H 5.123399 5.716100 5.259427 3.982578 3.010918 37 H 5.440720 6.152578 6.014062 5.099854 4.181124 38 H 4.046907 4.545978 4.293467 3.419957 2.681168 39 H 4.276905 5.078103 5.259558 4.683999 3.788614 40 H 4.351743 3.175941 2.109946 2.721109 4.018721 41 H 3.905617 2.539888 2.106298 3.329816 4.466435 42 H 4.321366 3.136307 2.110236 2.771536 4.051000 6 7 8 9 10 6 C 0.000000 7 C 1.519978 0.000000 8 Si 2.967607 1.932791 0.000000 9 C 3.552484 3.138739 1.896580 0.000000 10 C 4.485398 3.101094 1.882311 3.010484 0.000000 11 C 3.825431 3.140952 1.883335 3.097937 3.110468 12 Si 2.864322 1.960243 3.465652 5.002904 3.930084 13 C 4.480068 3.199949 3.837116 5.619016 3.514788 14 C 3.737375 3.153227 4.808781 5.991522 4.987388 15 C 3.301548 3.115951 4.594475 6.117763 5.447211 16 C 4.287027 5.803922 6.948199 6.711358 8.630954 17 H 2.150943 2.815501 2.794582 2.638524 4.655245 18 H 3.385736 4.700873 5.174787 4.699668 7.000540 19 H 3.394204 4.672104 6.341376 6.592781 7.699323 20 H 2.156751 2.752971 4.653965 5.386493 5.672536 21 H 2.080529 1.099221 2.425100 3.282648 3.090055 22 H 4.604518 4.012516 2.468400 1.087944 2.970212 23 H 3.684443 3.649702 2.547553 1.086184 3.950873 24 H 3.438295 3.176758 2.517221 1.088403 3.435621 25 H 5.287173 4.019973 2.456165 3.043697 1.088359 26 H 4.581796 3.204245 2.502094 3.327272 1.088764 27 H 4.961080 3.490851 2.525126 3.978939 1.082486 28 H 4.798814 4.082830 2.478859 3.284556 3.301741 29 H 4.183267 3.365451 2.501846 4.053286 3.350561 30 H 3.622990 3.386158 2.515467 3.347212 4.068039 31 H 5.249877 4.112698 4.911245 6.691850 4.560690 32 H 4.718098 3.442088 3.645747 5.524290 3.379493 33 H 4.899592 3.481573 3.862642 5.503122 3.052661 34 H 4.756283 4.046625 5.552016 6.866132 5.462779 35 H 3.886026 3.218379 4.692430 5.635859 4.692657 36 H 3.766903 3.619620 5.453030 6.491455 5.886935 37 H 4.349848 4.067818 5.501110 7.106214 6.123080 38 H 3.064734 3.372065 5.033425 6.316945 6.104822 39 H 3.486628 3.297718 4.409348 5.986521 5.394053 40 H 4.751153 6.222878 7.438910 7.086730 9.017157 41 H 4.753572 6.250652 7.136439 6.704850 8.894215 42 H 4.740180 6.241254 7.498870 7.476440 9.186679 11 12 13 14 15 11 C 0.000000 12 Si 4.272030 0.000000 13 C 4.396784 1.879010 0.000000 14 C 5.990906 1.891900 3.029674 0.000000 15 C 4.756008 1.883781 3.053658 3.099640 0.000000 16 C 7.378142 6.746205 8.550151 7.021031 6.334953 17 H 3.050850 4.567958 5.755608 5.756557 4.876757 18 H 5.347629 6.178514 7.702876 7.008636 6.041736 19 H 7.114492 5.017440 6.895882 4.816908 4.721483 20 H 5.668965 2.707320 4.564686 2.479400 3.012812 21 H 4.008926 2.208638 3.384444 2.719567 3.735836 22 H 3.505253 5.751556 6.087313 6.723867 6.975645 23 H 3.183883 5.573784 6.329638 6.660344 6.414167 24 H 4.016122 5.029990 5.842244 5.687193 6.261886 25 H 3.412481 5.005347 4.527034 6.048379 6.463278 26 H 4.052052 3.905640 3.602450 4.547919 5.637727 27 H 3.267545 3.814462 2.909352 4.989566 5.236436 28 H 1.088215 5.246436 5.147740 6.924753 5.810234 29 H 1.087374 3.978035 3.818319 5.811591 4.282311 30 H 1.088319 4.624365 5.075834 6.336514 4.776829 31 H 5.355268 2.441027 1.089173 3.196466 3.181096 32 H 3.770381 2.519657 1.085149 4.009217 3.312641 33 H 4.721726 2.507345 1.085751 3.217832 4.018106 34 H 6.637903 2.464865 2.991425 1.088262 3.495764 35 H 6.144366 2.520772 3.477809 1.088266 4.025379 36 H 6.570419 2.533422 3.953885 1.086864 3.176526 37 H 5.620762 2.475643 3.192944 3.320915 1.088093 38 H 5.268546 2.518349 4.020805 3.320084 1.086842 39 H 4.146272 2.494569 3.306329 4.049341 1.088104 40 H 8.084815 7.138408 8.980752 7.145264 6.893143 41 H 7.429921 7.393586 9.129044 7.831503 7.008021 42 H 7.775922 6.932461 8.736115 7.223806 6.238325 16 17 18 19 20 16 C 0.000000 17 H 4.558475 0.000000 18 H 2.618274 2.422313 0.000000 19 H 2.587144 4.846148 4.115687 0.000000 20 H 4.545287 4.273330 4.844701 2.431840 0.000000 21 H 6.107986 3.516495 5.231814 4.745093 2.685515 22 H 7.753228 3.646070 5.671734 7.656191 6.369912 23 H 6.265725 2.151975 4.005038 6.554832 5.698462 24 H 6.378695 2.949769 4.661837 6.138913 5.009660 25 H 9.272502 5.085434 7.441975 8.548311 6.636528 26 H 8.680025 5.074581 7.278365 7.547534 5.449995 27 H 9.208003 5.285989 7.648985 8.134125 5.979420 28 H 8.214985 3.744066 6.005162 8.107506 6.691277 29 H 7.848696 3.831397 6.026958 7.358166 5.759618 30 H 6.664497 2.477698 4.544782 6.698912 5.593622 31 H 9.110262 6.672774 8.483470 7.281643 4.981458 32 H 8.804398 5.634727 7.702480 7.400580 5.194018 33 H 9.073795 6.111636 8.157984 7.399262 4.998768 34 H 8.013301 6.734083 8.047837 5.727505 3.475722 35 H 7.203971 5.794635 7.100575 5.087495 2.823836 36 H 6.414730 5.902455 6.784746 4.031248 1.964941 37 H 7.183989 5.962319 7.078733 5.401563 3.725906 38 H 5.434051 4.748017 5.486434 3.773617 2.477655 39 H 6.498975 4.610990 5.880448 5.275542 3.785082 40 H 1.079182 5.209632 3.381207 2.572269 4.707252 41 H 1.077669 4.524885 2.227334 3.624183 5.386428 42 H 1.079309 5.163849 3.320199 2.675611 4.769371 21 22 23 24 25 21 H 0.000000 22 H 4.064472 0.000000 23 H 3.985916 1.741535 0.000000 24 H 3.003694 1.748084 1.757669 0.000000 25 H 4.014325 2.617096 3.942241 3.586459 0.000000 26 H 2.811783 3.318265 4.375293 3.409169 1.748352 27 H 3.599394 3.965063 4.835403 4.461264 1.746454 28 H 4.834789 3.368988 3.322295 4.325991 3.253749 29 H 4.276418 4.447826 4.234858 4.893787 3.796692 30 H 4.359092 3.924818 3.096399 4.219917 4.379929 31 H 4.259531 7.174898 7.383858 6.879313 5.548927 32 H 3.877063 5.925156 6.152568 5.944321 4.276112 33 H 3.382292 5.828387 6.350067 5.655445 4.019318 34 H 3.651054 7.521203 7.586252 6.612018 6.522491 35 H 2.441853 6.291066 6.398706 5.191398 5.687233 36 H 3.259397 7.321930 7.044156 6.111356 6.937862 37 H 4.563767 7.918248 7.455308 7.241869 7.158668 38 H 3.942930 7.269595 6.503900 6.351898 7.106515 39 H 4.147360 6.811214 6.172516 6.308802 6.325445 40 H 6.345984 8.104790 6.722291 6.598333 9.662097 41 H 6.621060 7.698080 6.105343 6.444982 9.434767 42 H 6.626645 8.539799 7.042677 7.216398 9.888934 26 27 28 29 30 26 H 0.000000 27 H 1.755946 0.000000 28 H 4.334157 3.470450 0.000000 29 H 4.296332 3.153180 1.750661 0.000000 30 H 4.924536 4.303602 1.750813 1.751896 0.000000 31 H 4.583550 3.879368 6.112961 4.667739 5.977519 32 H 3.780623 2.613192 4.437229 3.024133 4.502407 33 H 2.923872 2.446500 5.337161 4.286699 5.530353 34 H 5.003014 5.281495 7.537504 6.318675 7.067534 35 H 4.054305 4.855658 6.995733 6.113183 6.558135 36 H 5.471548 5.959346 7.562528 6.431363 6.757407 37 H 6.267032 5.765611 6.634974 5.009877 5.711755 38 H 6.234424 6.044772 6.352892 4.956041 5.104015 39 H 5.789150 5.134604 5.172775 3.573478 4.083231 40 H 8.942973 9.646085 8.918333 8.584530 7.452978 41 H 9.022320 9.520425 8.169250 7.992175 6.630589 42 H 9.273054 9.665580 8.662704 8.124526 7.025903 31 32 33 34 35 31 H 0.000000 32 H 1.748155 0.000000 33 H 1.749251 1.759138 0.000000 34 H 2.812072 4.047211 3.128881 0.000000 35 H 3.818311 4.455690 3.341405 1.746877 0.000000 36 H 4.033587 4.868879 4.268543 1.740640 1.762836 37 H 2.938910 3.517851 4.190946 3.385050 4.360812 38 H 4.168578 4.343298 4.904318 3.871246 4.214170 39 H 3.542738 3.200894 4.324792 4.451905 4.890716 40 H 9.526931 9.339819 9.423019 8.136748 7.222286 41 H 9.761059 9.286301 9.638740 8.849490 7.973694 42 H 9.194387 8.978518 9.359952 8.145113 7.550324 36 37 38 39 40 36 H 0.000000 37 H 3.376101 0.000000 38 H 3.047560 1.750267 0.000000 39 H 4.215531 1.751621 1.757213 0.000000 40 H 6.472979 7.704694 5.976116 7.191776 0.000000 41 H 7.310708 7.913130 6.174897 7.037513 1.762532 42 H 6.537354 6.989005 5.259857 6.387918 1.774693 41 42 41 H 0.000000 42 H 1.764013 0.000000 Interatomic angles: C1-C2-N3=121.562 C2-N3-C4=119.3478 N3-C4-C5=121.3663 C2-C1-C6=121.1009 C1-C6-C7=123.6889 C6-C7-Si8=118.0248 C7-Si8-C9=110.0957 C7-Si8-C10=108.7429 C9-Si8-C10=105.6237 C7-Si8-C11=110.7806 C9-Si8-C11=110.0847 C10-Si8-C11=111.3824 C6-C7-Si12=110.1365 Si8-C7-Si12=125.8001 C7-Si12-C13=112.8992 C7-Si12-C14=109.87 C13-Si12-C14=106.9179 C7-Si12-C15=108.292 C13-Si12-C15=108.4934 C14-Si12-C15=110.3596 C2-N3-C16=121.1383 C4-N3-C16=119.5134 C2-C1-H17=117.8546 C6-C1-H17=121.0314 C1-C2-H18=121.4847 N3-C2-H18=116.9511 N3-C4-H19=116.6394 C5-C4-H19=121.9917 C4-C5-H20=118.2434 C6-C7-H21=104.0279 Si8-C7-H21=102.7413 Si12-C7-H21= 87.7025 Si8-C9-H22=108.5429 Si8-C9-H23=114.5711 H22-C9-H23=106.4566 Si8-C9-H24=112.1229 H22-C9-H24=106.8773 H23-C9-H24=107.8559 Si8-C10-H25=108.5745 Si8-C10-H26=111.9479 H25-C10-H26=106.8459 Si8-C10-H27=114.0597 H25-C10-H27=107.1245 H26-C10-H27=107.9429 Si8-C11-H28=110.1735 Si8-C11-H29=111.9335 H28-C11-H29=107.1595 Si8-C11-H30=112.9156 H28-C11-H30=107.1055 H29-C11-H30=107.2616 Si12-C13-H31=107.6587 Si12-C13-H32=113.7199 H31-C13-H32=107.0275 Si12-C13-H33=112.7402 H31-C13-H33=107.0817 H32-C13-H33=108.2557 Si12-C14-H34=108.5789 Si12-C14-H35=112.7243 H34-C14-H35=106.7578 Si12-C14-H36=113.7711 H34-C14-H36=106.3075 H35-C14-H36=108.28 Si12-C15-H37=109.9128 Si12-C15-H38=113.1868 H37-C15-H38=107.1712 Si12-C15-H39=111.3168 H37-C15-H39=107.2012 H38-C15-H39=107.7891 N3-C16-H40=109.0145 N3-C16-H41=108.8144 H40-C16-H41=109.6067 N3-C16-H42=109.03 H40-C16-H42=110.6096 H41-C16-H42=109.7337 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.556067 -1.216904 0.285302 2 6 0 2.921610 -1.225603 0.343291 3 7 0 3.645180 -0.151504 -0.001237 4 6 0 3.014323 0.962358 -0.423037 5 6 0 1.657164 1.023480 -0.494477 6 6 0 0.856664 -0.072183 -0.114059 7 6 0 -0.652278 -0.024857 -0.290660 8 14 0 -1.644819 -1.668121 -0.066545 9 6 0 -0.812345 -3.069615 -1.035987 10 6 0 -3.347084 -1.457051 -0.841682 11 6 0 -1.772179 -2.128661 1.755167 12 14 0 -1.319857 1.778775 0.088557 13 6 0 -3.169430 1.819700 0.417317 14 6 0 -0.999254 2.908222 -1.394968 15 6 0 -0.427271 2.431038 1.613835 16 6 0 5.138645 -0.170244 0.069315 17 1 0 1.040584 -2.101815 0.573928 18 1 0 3.461442 -2.092870 0.657411 19 1 0 3.634292 1.786637 -0.705832 20 1 0 1.211117 1.919345 -0.862229 21 1 0 -0.788727 0.197060 -1.358566 22 1 0 -1.574179 -3.790652 -1.324668 23 1 0 -0.062131 -3.621693 -0.477254 24 1 0 -0.349594 -2.713952 -1.954674 25 1 0 -3.790018 -2.441680 -0.978946 26 1 0 -3.291480 -0.996019 -1.826448 27 1 0 -4.036859 -0.878190 -0.240928 28 1 0 -2.341674 -3.048733 1.870733 29 1 0 -2.281389 -1.361402 2.333441 30 1 0 -0.801705 -2.292393 2.219722 31 1 0 -3.437268 2.844423 0.671287 32 1 0 -3.478912 1.194966 1.248867 33 1 0 -3.756632 1.542938 -0.453000 34 1 0 -1.713098 3.729152 -1.366418 35 1 0 -1.141606 2.401610 -2.347546 36 1 0 -0.011789 3.362299 -1.394560 37 1 0 -0.820075 3.409399 1.883017 38 1 0 0.643629 2.544505 1.467129 39 1 0 -0.578027 1.777001 2.470270 40 1 0 5.539634 0.069895 -0.903400 41 1 0 5.460516 -1.156899 0.359628 42 1 0 5.465352 0.550376 0.803397 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5316823 0.3107883 0.2274381 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1415.6348117962 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65060394 A.U. after 16 cycles Convg = 0.6524D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001015548 0.010575872 -0.000625110 2 6 0.000104096 0.000032594 -0.000458358 3 7 -0.000294233 0.000036405 0.000506844 4 6 0.000135838 -0.000352392 -0.000989072 5 6 -0.000345505 -0.000690811 0.003628521 6 6 -0.000141302 -0.014536810 -0.002417477 7 6 0.016958916 -0.008543831 0.002847445 8 14 0.002659421 0.004963580 -0.002489609 9 6 0.000821635 0.000019835 0.000595816 10 6 0.000111824 -0.000415667 0.000594390 11 6 -0.000196581 -0.000518799 0.000233148 12 14 -0.010780259 0.020844338 -0.007209202 13 6 0.000484122 -0.001602635 0.000164418 14 6 -0.000726245 -0.000203007 -0.000129634 15 6 0.003152833 0.000596388 0.000249197 16 6 0.000036291 0.000056881 -0.000156151 17 1 -0.000054047 0.000109974 0.000086499 18 1 -0.000006948 0.000011536 -0.000059357 19 1 0.000019209 -0.000017281 -0.000011729 20 1 -0.002040746 -0.000036311 0.003069866 21 1 -0.009795078 -0.011845911 0.005428532 22 1 0.000120869 0.000208035 -0.000142355 23 1 0.000051074 0.000041085 -0.000067481 24 1 -0.000118621 -0.000092056 0.000051296 25 1 0.000142638 0.000095484 -0.000211135 26 1 -0.000077824 -0.000121266 -0.000210072 27 1 0.000660545 0.001475791 -0.000121336 28 1 -0.000167273 0.000017800 0.000043578 29 1 0.000787822 -0.000198009 -0.000170612 30 1 0.000047189 0.000066857 -0.000056461 31 1 0.000007117 -0.000022561 -0.000359994 32 1 -0.001278129 -0.000075893 0.000734367 33 1 -0.000179704 0.000003843 -0.000461823 34 1 -0.000547904 0.000307513 -0.000101148 35 1 0.000740819 -0.000282875 0.000485235 36 1 0.001167658 -0.001139704 -0.001103792 37 1 0.000136372 0.000422623 0.000105883 38 1 -0.000336073 0.001613767 -0.000938003 39 1 -0.000231633 -0.000803227 -0.000395107 40 1 -0.000000461 -0.000005994 0.000021944 41 1 -0.000003203 0.000003024 0.000004659 42 1 -0.000008968 0.000001816 0.000033376 ------------------------------------------------------------------- Cartesian Forces: Max 0.020844338 RMS 0.003636521 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.005591( 1) 3 N 2 0.001065( 2) 1 0.024670( 42) 4 C 3 -0.004713( 3) 2 0.008183( 43) 1 -0.004416( 82) 0 5 C 4 -0.006790( 4) 3 -0.001670( 44) 2 -0.001680( 83) 0 6 C 1 0.005407( 5) 2 0.030785( 45) 3 -0.005125( 84) 0 7 C 6 0.002502( 6) 1 -0.021439( 46) 2 -0.002342( 85) 0 8 Si 7 -0.003974( 7) 6 0.018180( 47) 1 0.015164( 86) 0 9 C 8 -0.000403( 8) 7 -0.002474( 48) 6 -0.000062( 87) 0 10 C 8 -0.000190( 9) 7 -0.003842( 49) 6 -0.004892( 88) 0 11 C 8 -0.000788( 10) 7 -0.001183( 50) 6 0.001335( 89) 0 12 Si 7 0.006106( 11) 6 0.040631( 51) 1 -0.072350( 90) 0 13 C 12 -0.000376( 12) 7 -0.007823( 52) 6 -0.001493( 91) 0 14 C 12 0.001136( 13) 7 0.001822( 53) 6 0.006611( 92) 0 15 C 12 0.001272( 14) 7 0.010780( 54) 6 -0.003839( 93) 0 16 C 3 -0.000096( 15) 2 0.000014( 55) 1 -0.000114( 94) 0 17 H 1 0.000008( 16) 2 -0.000205( 56) 3 0.000195( 95) 0 18 H 2 -0.000025( 17) 1 -0.000109( 57) 6 -0.000020( 96) 0 19 H 4 0.000010( 18) 3 0.000041( 58) 2 0.000031( 97) 0 20 H 5 -0.003177( 19) 4 -0.003763( 59) 3 0.000183( 98) 0 21 H 7 0.004154( 20) 6 -0.013178( 60) 1 0.029081( 99) 0 22 H 9 -0.000058( 21) 8 -0.000561( 61) 7 -0.000028( 100) 0 23 H 9 -0.000069( 22) 8 -0.000129( 62) 7 0.000027( 101) 0 24 H 9 0.000014( 23) 8 0.000325( 63) 7 -0.000003( 102) 0 25 H 10 -0.000070( 24) 8 0.000474( 64) 7 0.000248( 103) 0 26 H 10 0.000031( 25) 8 0.000451( 65) 7 0.000241( 104) 0 27 H 10 0.001348( 26) 8 -0.001700( 66) 7 0.000652( 105) 0 28 H 11 0.000116( 27) 8 0.000144( 67) 7 0.000210( 106) 0 29 H 11 0.000308( 28) 8 -0.001571( 68) 7 -0.000186( 107) 0 30 H 11 -0.000042( 29) 8 0.000107( 69) 7 0.000139( 108) 0 31 H 13 0.000081( 30) 12 0.000695( 70) 7 0.000192( 109) 0 32 H 13 0.000799( 31) 12 -0.002200( 71) 7 -0.001171( 110) 0 33 H 13 0.000259( 32) 12 0.000804( 72) 7 0.000297( 111) 0 34 H 14 -0.000220( 33) 12 -0.001224( 73) 7 -0.000093( 112) 0 35 H 14 0.000080( 34) 12 0.001783( 74) 7 -0.000619( 113) 0 36 H 14 -0.000635( 35) 12 0.003815( 75) 7 -0.000316( 114) 0 37 H 15 0.000295( 36) 12 0.000713( 76) 7 0.000060( 115) 0 38 H 15 -0.001183( 37) 12 0.003028( 77) 7 -0.000297( 116) 0 39 H 15 -0.000210( 38) 12 -0.001833( 78) 7 0.000243( 117) 0 40 H 16 0.000012( 39) 3 0.000039( 79) 2 -0.000007( 118) 0 41 H 16 0.000004( 40) 3 0.000007( 80) 2 -0.000006( 119) 0 42 H 16 0.000009( 41) 3 0.000066( 81) 2 0.000017( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.072350431 RMS 0.009652807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 130 on scan point 6 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00018 0.00057 0.00129 0.00169 0.00353 Eigenvalues --- 0.00460 0.00602 0.01239 0.03047 0.03605 Eigenvalues --- 0.04121 0.05988 0.07600 0.07644 0.07741 Eigenvalues --- 0.07802 0.07858 0.07997 0.08098 0.08134 Eigenvalues --- 0.08183 0.08411 0.08567 0.08789 0.09191 Eigenvalues --- 0.09808 0.10387 0.12098 0.12316 0.15639 Eigenvalues --- 0.16759 0.17315 0.17778 0.18323 0.18477 Eigenvalues --- 0.18644 0.19086 0.19536 0.19817 0.20022 Eigenvalues --- 0.20345 0.20520 0.20940 0.21764 0.22225 Eigenvalues --- 0.23035 0.24082 0.24298 0.26029 0.28245 Eigenvalues --- 0.29720 0.30003 0.30184 0.30310 0.31073 Eigenvalues --- 0.31118 0.31383 0.31687 0.31913 0.32326 Eigenvalues --- 0.32470 0.32619 0.32845 0.33413 0.33629 Eigenvalues --- 0.33732 0.34019 0.34118 0.34376 0.34963 Eigenvalues --- 0.35112 0.35156 0.35667 0.36398 0.37335 Eigenvalues --- 0.37642 0.38278 0.38313 0.38348 0.38397 Eigenvalues --- 0.38413 0.38474 0.38510 0.38520 0.38561 Eigenvalues --- 0.38609 0.38750 0.38849 0.39037 0.39175 Eigenvalues --- 0.39292 0.39439 0.39503 0.39755 0.40310 Eigenvalues --- 0.40705 0.40933 0.41156 0.41247 0.41318 Eigenvalues --- 0.41621 0.43692 0.44554 0.44665 0.47254 Eigenvalues --- 0.48053 0.48408 0.49213 0.51829 0.56219 Eigenvalues --- 0.57997 0.59896 0.61784 0.73963 0.77680 Eigenvalues --- 0.82039 2.06713 3.45865 24.159161000.00000 RFO step: Lambda=-1.28214342D-02. Linear search not attempted -- first point. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.166 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.58288 0.00559 0.00000 0.00014 0.00014 2.58302 r2 2.53247 0.00107 0.00000 -0.00050 -0.00050 2.53198 r3 2.54699 -0.00471 0.00000 -0.00023 -0.00023 2.54676 r4 2.57081 -0.00679 0.00000 -0.00003 -0.00003 2.57078 r5 2.64497 0.00541 0.00000 0.00019 0.00019 2.64516 r6 2.87234 0.00250 0.00000 0.00229 0.00229 2.87463 r7 3.65245 -0.00397 0.00000 0.00106 0.00106 3.65351 r8 3.58402 -0.00040 0.00000 0.00080 0.00080 3.58482 r9 3.55705 -0.00019 0.00000 0.00024 0.00024 3.55729 r10 3.55899 -0.00079 0.00000 -0.00061 -0.00061 3.55838 r11 3.70432 0.00611 0.00000 0.00042 0.00042 3.70475 r12 3.55082 -0.00038 0.00000 0.00004 0.00004 3.55086 r13 3.57517 0.00114 0.00000 0.00072 0.00072 3.57589 r14 3.55983 0.00127 0.00000 0.00054 0.00054 3.56037 r15 2.82561 -0.00010 0.00000 0.00001 0.00001 2.82562 r16 2.01067 0.00001 0.00000 -0.00015 -0.00015 2.01051 r17 2.01966 -0.00003 0.00000 -0.00001 -0.00001 2.01965 r18 2.02101 0.00001 0.00000 -0.00001 -0.00001 2.02099 r19 2.01482 -0.00318 0.00000 -0.00053 -0.00053 2.01429 r20 2.07723 0.00415 0.00000 0.00099 0.00099 2.07822 r21 2.05592 -0.00006 0.00000 0.00014 0.00014 2.05605 r22 2.05259 -0.00007 0.00000 -0.00029 -0.00029 2.05230 r23 2.05678 0.00001 0.00000 0.00005 0.00005 2.05683 r24 2.05670 -0.00007 0.00000 -0.00001 -0.00001 2.05669 r25 2.05747 0.00003 0.00000 0.00001 0.00001 2.05748 r26 2.04560 0.00135 0.00000 -0.00006 -0.00006 2.04554 r27 2.05643 0.00012 0.00000 -0.00011 -0.00011 2.05632 r28 2.05484 0.00031 0.00000 -0.00012 -0.00012 2.05472 r29 2.05663 -0.00004 0.00000 0.00020 0.00020 2.05683 r30 2.05824 0.00008 0.00000 0.00003 0.00003 2.05827 r31 2.05063 0.00080 0.00000 0.00005 0.00005 2.05068 r32 2.05177 0.00026 0.00000 -0.00012 -0.00012 2.05165 r33 2.05652 -0.00022 0.00000 0.00011 0.00011 2.05663 r34 2.05652 0.00008 0.00000 -0.00010 -0.00010 2.05642 r35 2.05388 -0.00063 0.00000 0.00014 0.00014 2.05402 r36 2.05620 0.00030 0.00000 0.00006 0.00006 2.05626 r37 2.05383 -0.00118 0.00000 -0.00045 -0.00045 2.05338 r38 2.05622 -0.00021 0.00000 -0.00014 -0.00014 2.05608 r39 2.03936 0.00001 0.00000 -0.00001 -0.00001 2.03935 r40 2.03650 0.00000 0.00000 0.00000 0.00000 2.03649 r41 2.03960 0.00001 0.00000 0.00000 0.00000 2.03960 a1 2.12166 0.02467 0.00000 -0.00020 -0.00020 2.12146 a2 2.08301 0.00818 0.00000 -0.00044 -0.00044 2.08257 a3 2.11824 -0.00167 0.00000 0.00026 0.00026 2.11850 a4 2.11361 0.03079 0.00000 0.00127 0.00127 2.11488 a5 2.15878 -0.02144 0.00000 -0.00207 -0.00207 2.15671 a6 2.05992 0.01818 0.00000 0.00199 0.00199 2.06191 a7 1.92153 -0.00247 0.00000 0.00373 0.00373 1.92526 a8 1.89792 -0.00384 0.00000 -0.00052 -0.00052 1.89740 a9 1.93349 -0.00118 0.00000 -0.00112 -0.00112 1.93237 a10 1.92224 0.04063 0.00000 0.00887 0.00887 1.93111 a11 1.97046 -0.00782 0.00000 0.00110 0.00110 1.97156 a12 1.91759 0.00182 0.00000 -0.00209 -0.00209 1.91550 a13 1.89005 0.01078 0.00000 0.00308 0.00308 1.89313 a14 2.11426 0.00001 0.00000 0.00023 0.00023 2.11449 a15 2.05695 -0.00020 0.00000 -0.00083 -0.00083 2.05612 a16 2.12031 -0.00011 0.00000 -0.00012 -0.00012 2.12019 a17 2.03574 0.00004 0.00000 0.00012 0.00012 2.03586 a18 2.06374 -0.00376 0.00000 -0.00166 -0.00166 2.06208 a19 1.81563 -0.01318 0.00000 -0.00513 -0.00513 1.81050 a20 1.89443 -0.00056 0.00000 -0.00256 -0.00256 1.89187 a21 1.99964 -0.00013 0.00000 0.00315 0.00315 2.00279 a22 1.95691 0.00032 0.00000 0.00018 0.00018 1.95710 a23 1.89498 0.00047 0.00000 -0.00034 -0.00034 1.89464 a24 1.95386 0.00045 0.00000 0.00016 0.00016 1.95402 a25 1.99072 -0.00170 0.00000 0.00025 0.00025 1.99097 a26 1.92289 0.00014 0.00000 0.00130 0.00130 1.92419 a27 1.95361 -0.00157 0.00000 -0.00002 -0.00002 1.95358 a28 1.97075 0.00011 0.00000 -0.00205 -0.00205 1.96870 a29 1.87900 0.00070 0.00000 -0.00060 -0.00060 1.87840 a30 1.98479 -0.00220 0.00000 0.00010 0.00010 1.98488 a31 1.96769 0.00080 0.00000 0.00035 0.00035 1.96804 a32 1.89506 -0.00122 0.00000 -0.00066 -0.00066 1.89440 a33 1.96741 0.00178 0.00000 0.00027 0.00027 1.96768 a34 1.98568 0.00381 0.00000 0.00212 0.00212 1.98780 a35 1.91834 0.00071 0.00000 -0.00082 -0.00082 1.91751 a36 1.97548 0.00303 0.00000 0.00262 0.00262 1.97810 a37 1.94285 -0.00183 0.00000 -0.00091 -0.00091 1.94194 a38 1.90266 0.00004 0.00000 -0.00006 -0.00006 1.90260 a39 1.89917 0.00001 0.00000 -0.00002 -0.00002 1.89915 a40 1.90293 0.00007 0.00000 -0.00004 -0.00004 1.90289 d1 -0.00717 -0.00442 0.00000 0.00086 0.00086 -0.00631 d2 0.01094 -0.00168 0.00000 -0.00068 -0.00068 0.01026 d3 -0.02127 -0.00513 0.00000 -0.00006 -0.00006 -0.02133 d4 3.06614 -0.00234 0.00000 -0.00311 -0.00311 3.06303 d6 5.45536 -0.00006 0.00000 -0.00256 -0.00256 5.45280 d7 3.44341 -0.00489 0.00000 -0.00021 -0.00021 3.44320 d8 1.30152 0.00134 0.00000 -0.00094 -0.00094 1.30058 d10 3.45188 -0.00149 0.00000 0.00238 0.00238 3.45426 d11 1.37065 0.00661 0.00000 0.00529 0.00529 1.37595 d12 5.54892 -0.00384 0.00000 0.00161 0.00161 5.55053 d13 3.13870 -0.00011 0.00000 0.00023 0.00023 3.13893 d14 3.14313 0.00020 0.00000 0.00118 0.00118 3.14431 d15 3.12996 -0.00002 0.00000 -0.00014 -0.00014 3.12982 d16 3.16271 0.00003 0.00000 -0.00088 -0.00088 3.16183 d17 3.17240 0.00018 0.00000 -0.00253 -0.00253 3.16987 d18 4.23641 0.02908 0.00000 0.03731 0.03731 4.27372 d19 3.63767 -0.00003 0.00000 0.00419 0.00419 3.64187 d20 1.56403 0.00003 0.00000 0.00479 0.00479 1.56882 d21 5.69427 0.00000 0.00000 0.00197 0.00197 5.69624 d22 2.85561 0.00025 0.00000 0.00166 0.00166 2.85727 d23 0.80115 0.00024 0.00000 0.00184 0.00184 0.80299 d24 4.93875 0.00065 0.00000 0.00150 0.00150 4.94025 d25 3.13085 0.00021 0.00000 0.00178 0.00178 3.13263 d26 1.05165 -0.00019 0.00000 0.00049 0.00049 1.05214 d27 5.22008 0.00014 0.00000 0.00199 0.00199 5.22207 d28 3.08710 0.00019 0.00000 0.00142 0.00142 3.08852 d29 1.02072 -0.00117 0.00000 0.00173 0.00173 1.02245 d30 5.14455 0.00030 0.00000 0.00111 0.00111 5.14567 d31 2.72236 -0.00009 0.00000 0.00229 0.00229 2.72464 d32 0.66164 -0.00062 0.00000 0.00245 0.00245 0.66409 d33 4.78441 -0.00032 0.00000 0.00259 0.00259 4.78700 d34 3.19924 0.00006 0.00000 -0.00016 -0.00016 3.19908 d35 1.10859 -0.00030 0.00000 -0.00116 -0.00116 1.10743 d36 5.26954 0.00024 0.00000 -0.00132 -0.00132 5.26822 d37 2.14894 -0.00001 0.00000 0.00250 0.00250 2.15144 d38 6.34651 -0.00001 0.00000 0.00255 0.00255 6.34906 d39 4.25806 0.00002 0.00000 0.00245 0.00245 4.26051 d5 6.20839 0.01516 0.00000 0.02763 0.02763 6.23601 d9 2.61799 -0.07235 0.00000 0.00000 0.00000 2.61799 Item Value Threshold Converged? Maximum Force 0.040631 0.002500 NO RMS Force 0.007069 0.001667 NO Maximum Displacement 0.037313 0.010000 NO RMS Displacement 0.004583 0.006667 YES Predicted change in Energy=-1.965137D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.366874( 1) 3 3 N 2 1.339865( 2) 1 121.551( 42) 4 4 C 3 1.347688( 3) 2 119.322( 43) 1 -0.362( 82) 0 5 5 C 4 1.360397( 4) 3 121.381( 44) 2 0.588( 83) 0 6 6 C 1 1.399757( 5) 2 121.174( 45) 3 -1.222( 84) 0 7 7 C 6 1.521188( 6) 1 123.571( 46) 2 175.499( 85) 0 8 8 Si 7 1.933353( 7) 6 118.139( 47) 1 357.297( 86) 0 9 9 C 8 1.897002( 8) 7 110.309( 48) 6 312.423( 87) 0 10 10 C 8 1.882439( 9) 7 108.713( 49) 6 197.281( 88) 0 11 11 C 8 1.883011( 10) 7 110.717( 50) 6 74.517( 89) 0 12 12 Si 7 1.960467( 11) 6 110.645( 51) 1 150.000( 90) 0 13 13 C 12 1.879032( 12) 7 112.962( 52) 6 197.914( 91) 0 14 14 C 12 1.892281( 13) 7 109.750( 53) 6 78.836( 92) 0 15 15 C 12 1.884067( 14) 7 108.468( 54) 6 318.022( 93) 0 16 16 C 3 1.495254( 15) 2 121.151( 55) 1 179.848( 94) 0 17 17 H 1 1.063918( 16) 2 117.807( 56) 3 180.156( 95) 0 18 18 H 2 1.068752( 17) 1 121.478( 57) 6 179.325( 96) 0 19 19 H 4 1.069464( 18) 3 116.646( 58) 2 181.160( 97) 0 20 20 H 5 1.065914( 19) 4 118.148( 59) 3 181.620( 98) 0 21 21 H 7 1.099745( 20) 6 103.734( 60) 1 244.866( 99) 0 22 22 H 9 1.088015( 21) 8 108.396( 61) 7 208.664(100) 0 23 23 H 9 1.086029( 22) 8 114.751( 62) 7 89.887(101) 0 24 24 H 9 1.088427( 23) 8 112.133( 63) 7 326.371(102) 0 25 25 H 10 1.088354( 24) 8 108.555( 64) 7 163.710(103) 0 26 26 H 10 1.088770( 25) 8 111.957( 65) 7 46.008(104) 0 27 27 H 10 1.082454( 26) 8 114.074( 66) 7 283.056(105) 0 28 28 H 11 1.088158( 27) 8 110.248( 67) 7 179.487(106) 0 29 29 H 11 1.087311( 28) 8 111.932( 68) 7 60.283(107) 0 30 30 H 11 1.088425( 29) 8 112.798( 69) 7 299.203(108) 0 31 31 H 13 1.089190( 30) 12 107.624( 70) 7 176.959(109) 0 32 32 H 13 1.085173( 31) 12 113.725( 71) 7 58.582(110) 0 33 33 H 13 1.085686( 32) 12 112.760( 72) 7 294.825(111) 0 34 34 H 14 1.088319( 33) 12 108.541( 73) 7 156.111(112) 0 35 35 H 14 1.088211( 34) 12 112.740( 74) 7 38.050(113) 0 36 36 H 14 1.086939( 35) 12 113.893( 75) 7 274.275(114) 0 37 37 H 15 1.088126( 36) 12 109.865( 76) 7 183.294(115) 0 38 38 H 15 1.086603( 37) 12 113.337( 77) 7 63.451(116) 0 39 39 H 15 1.088030( 38) 12 111.265( 78) 7 301.847(117) 0 40 40 H 16 1.079176( 39) 3 109.011( 79) 2 123.268(118) 0 41 41 H 16 1.077667( 40) 3 108.813( 80) 2 363.775(119) 0 42 42 H 16 1.079311( 41) 3 109.028( 81) 2 244.109(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.366874 3 7 0 1.141805 0.000000 2.067959 4 6 0 2.319054 -0.007419 1.411994 5 6 0 2.372619 -0.002995 0.052659 6 6 0 1.197362 0.025544 -0.724562 7 6 0 1.265111 -0.072502 -2.241075 8 14 0 -0.387297 -0.321465 -3.213401 9 6 0 -1.416339 -1.703531 -2.419936 10 6 0 0.018339 -0.931645 -4.947389 11 6 0 -1.379982 1.277941 -3.260400 12 14 0 2.823303 0.899162 -2.927616 13 6 0 2.697471 1.283428 -4.762628 14 6 0 4.383100 -0.146126 -2.692813 15 6 0 2.972331 2.526688 -1.990249 16 6 0 1.131391 0.003406 3.563173 17 1 0 -0.941058 0.002558 -0.496310 18 1 0 -0.911433 -0.008711 1.924947 19 1 0 3.203151 -0.026448 2.013464 20 1 0 3.330909 -0.035850 -0.412932 21 1 0 1.789007 -1.023098 -2.418109 22 1 0 -2.024388 -2.166639 -3.194263 23 1 0 -2.103577 -1.372210 -1.647027 24 1 0 -0.792050 -2.488655 -1.997424 25 1 0 -0.886576 -1.343502 -5.390127 26 1 0 0.756100 -1.732255 -4.935027 27 1 0 0.376378 -0.158505 -5.615049 28 1 0 -2.303605 1.131703 -3.816838 29 1 0 -0.833823 2.080668 -3.749876 30 1 0 -1.655610 1.632541 -2.268958 31 1 0 3.574938 1.866853 -5.038313 32 1 0 1.826790 1.875110 -5.026119 33 1 0 2.701559 0.390387 -5.380022 34 1 0 5.127286 0.174687 -3.419246 35 1 0 4.209597 -1.205968 -2.868414 36 1 0 4.844281 -0.035216 -1.714832 37 1 0 3.796679 3.111441 -2.393400 38 1 0 3.161162 2.396003 -0.928189 39 1 0 2.070734 3.126592 -2.095363 40 1 0 1.687444 -0.849657 3.920539 41 1 0 0.111023 -0.061554 3.903751 42 1 0 1.575743 0.921518 3.916067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366874 0.000000 3 N 2.362239 1.339865 0.000000 4 C 2.715105 2.319505 1.347688 0.000000 5 C 2.373205 2.712285 2.361429 1.360397 0.000000 6 C 1.399757 2.410069 2.793191 2.413328 1.409296 7 C 2.574525 3.824011 4.311408 3.802624 2.548062 8 Si 3.252581 4.607847 5.507655 5.368170 4.287856 9 C 3.280872 4.387250 5.439422 5.613702 4.833399 10 C 5.034378 6.382650 7.165560 6.825631 5.604062 11 C 3.764000 4.994912 6.031911 6.096416 5.167124 12 Si 4.165389 5.217488 5.347121 4.461881 3.146275 13 C 5.621936 6.818675 7.122093 6.319450 4.994738 14 C 5.146277 5.976117 5.761276 4.596626 3.405897 15 C 4.379497 5.146764 5.118987 4.292287 3.306422 16 C 3.738484 2.470585 1.495254 2.457281 3.723493 17 H 1.063918 2.087355 3.303604 3.777573 3.358848 18 H 2.129837 1.068752 2.058230 3.270959 3.780277 19 H 3.783505 3.267867 2.062236 1.069464 2.129575 20 H 3.356598 3.776764 3.308819 2.086867 1.065914 21 H 3.177188 4.309683 4.646548 3.997780 2.736038 22 H 4.358416 5.440262 6.512303 6.689195 5.878566 23 H 3.003447 3.923212 5.120213 5.547966 4.979961 24 H 3.287925 4.259019 5.143981 5.240194 4.516245 25 H 5.625343 6.946083 7.844894 7.637410 6.484075 26 H 5.284589 6.579236 7.224354 6.760367 5.520913 27 H 5.629881 6.993857 7.722669 7.292199 6.010996 28 H 4.599522 5.784308 6.912484 7.071582 6.174757 29 H 4.368754 5.586195 6.486871 6.398879 5.392791 30 H 3.248754 4.315728 5.412908 5.660109 4.928642 31 H 6.453675 7.569131 7.739792 6.833491 5.555169 32 H 5.667016 6.908224 7.369612 6.725737 5.442352 33 H 6.032865 7.278148 7.619558 6.814400 5.456829 34 H 6.165291 7.016161 6.784099 5.591083 4.435525 35 H 5.234774 6.092021 5.935780 4.830379 3.654353 36 H 5.138963 5.741533 5.293305 4.019276 3.038778 37 H 5.461154 6.183486 6.052533 5.137285 4.208428 38 H 4.073734 4.582695 4.335382 3.458619 2.709069 39 H 4.295819 5.103979 5.288832 4.710122 3.807815 40 H 4.352012 3.176569 2.109903 2.720495 4.018308 41 H 3.905814 2.540051 2.106284 3.329742 4.466448 42 H 4.320618 3.135370 2.110213 2.772330 4.051624 6 7 8 9 10 6 C 0.000000 7 C 1.521188 0.000000 8 Si 2.970838 1.933353 0.000000 9 C 3.563064 3.143632 1.897002 0.000000 10 C 4.487602 3.101081 1.882439 3.007013 0.000000 11 C 3.826444 3.139942 1.883011 3.097883 3.111833 12 Si 2.874081 1.960467 3.446674 5.000631 3.911414 13 C 4.487602 3.201317 3.806781 5.597639 3.481154 14 C 3.748654 3.151403 4.801922 6.011112 4.975068 15 C 3.317861 3.119824 4.571124 6.110630 5.425017 16 C 4.288300 5.806285 6.952260 6.723255 8.633822 17 H 2.150691 2.813721 2.791814 2.614759 4.648149 18 H 3.386457 4.700761 5.174471 4.690986 6.996091 19 H 3.394507 4.675384 6.348108 6.618710 7.708170 20 H 2.157059 2.758798 4.663610 5.417156 5.686551 21 H 2.077930 1.099745 2.420966 3.276772 3.088833 22 H 4.613542 4.014322 2.466799 1.088015 2.961654 23 H 3.701466 3.659261 2.550139 1.086029 3.948293 24 H 3.449512 3.182620 2.517764 1.088427 3.432682 25 H 5.290045 4.020165 2.456007 3.038471 1.088354 26 H 4.583948 3.204879 2.502335 3.323552 1.088770 27 H 4.962333 3.490121 2.525405 3.976140 1.082454 28 H 4.800264 4.082753 2.479530 3.282854 3.305597 29 H 4.183512 3.364246 2.501487 4.053175 3.351753 30 H 3.620366 3.382094 2.513708 3.348047 4.068310 31 H 5.258491 4.113507 4.880405 6.672060 4.526506 32 H 4.724454 3.444582 3.607364 5.487872 3.339845 33 H 4.906020 3.482907 3.839534 5.486683 3.022352 34 H 4.767375 4.045439 5.540683 6.880795 5.446148 35 H 3.896958 3.216876 4.693911 5.665673 4.686580 36 H 3.779463 3.617841 5.449501 6.517347 5.877306 37 H 4.366261 4.070569 5.473839 7.096493 6.094691 38 H 3.084972 3.378194 5.019800 6.323369 6.091350 39 H 3.501196 3.302191 4.379615 5.966164 5.368023 40 H 4.752170 6.224775 7.448264 7.110850 9.024012 41 H 4.754892 6.252273 7.139309 6.709540 8.894286 42 H 4.741453 6.244595 7.498523 7.482537 9.188067 11 12 13 14 15 11 C 0.000000 12 Si 4.233417 0.000000 13 C 4.345381 1.879032 0.000000 14 C 5.963492 1.892281 3.028053 0.000000 15 C 4.702688 1.884067 3.050791 3.102870 0.000000 16 C 7.381910 6.767222 8.567965 7.052187 6.371539 17 H 3.075622 4.570073 5.751608 5.761371 4.890572 18 H 5.363100 6.190303 7.708273 7.026711 6.069648 19 H 7.107755 5.041361 6.920037 4.853416 4.754104 20 H 5.659206 2.730485 4.589291 2.513389 3.030364 21 H 4.005836 2.241528 3.412058 2.752065 3.766204 22 H 3.504963 5.741981 6.054642 6.737198 6.960185 23 H 3.185885 5.574333 6.309473 6.683856 6.409683 24 H 4.015971 5.041164 5.835385 5.723040 6.270907 25 H 3.413378 4.985649 4.487751 6.039760 6.436513 26 H 4.053209 3.902227 3.590680 4.549555 5.632227 27 H 3.269947 3.785287 2.862388 4.959177 5.204653 28 H 1.088158 5.208644 5.091984 6.899877 5.754816 29 H 1.087311 3.930221 3.759162 5.769947 4.216874 30 H 1.088425 4.586102 5.028875 6.309463 4.721759 31 H 5.297077 2.440578 1.089190 3.194774 3.176352 32 H 3.709145 2.519766 1.085173 4.008046 3.309580 33 H 4.683965 2.507582 1.085686 3.215046 4.015926 34 H 6.602040 2.464731 2.989645 1.088319 3.495393 35 H 6.129180 2.521287 3.474430 1.088211 4.029233 36 H 6.546343 2.535401 3.954324 1.086939 3.184871 37 H 5.559787 2.475283 3.187967 3.323445 1.088126 38 H 5.226017 2.520395 4.019422 3.327078 1.086603 39 H 4.084393 2.494083 3.302175 4.051502 1.088030 40 H 8.093310 7.158615 8.998200 7.176207 6.927341 41 H 7.439248 7.412626 9.143567 7.859545 7.044524 42 H 7.769493 6.956501 8.758367 7.259367 6.277865 16 17 18 19 20 16 C 0.000000 17 H 4.557900 0.000000 18 H 2.618600 2.421464 0.000000 19 H 2.587407 4.845026 4.115574 0.000000 20 H 4.544099 4.272953 4.843953 2.429776 0.000000 21 H 6.104253 3.492641 5.213779 4.757305 2.715300 22 H 7.767303 3.627392 5.665831 7.682969 6.399630 23 H 6.285183 2.136723 4.004913 6.585714 5.730836 24 H 6.389854 2.912334 4.642129 6.173436 5.052292 25 H 9.276202 5.075854 7.435898 8.560003 6.653540 26 H 8.681749 5.058867 7.267084 7.561703 5.473277 27 H 9.210648 5.288012 7.650649 8.136479 5.983838 28 H 8.218079 3.762633 6.017207 8.102968 6.685619 29 H 7.852247 3.862089 6.047739 7.345283 5.741066 30 H 6.665974 2.511913 4.564685 6.685726 5.576175 31 H 9.133943 6.670803 8.493071 7.310976 5.007392 32 H 8.818322 5.629086 7.704801 7.420648 5.214943 33 H 9.088230 6.104893 8.159385 7.422196 5.024912 34 H 8.046782 6.737803 8.065988 5.766896 3.508450 35 H 7.232098 5.797988 7.115805 5.122200 2.858436 36 H 6.453245 5.912391 6.810061 4.073521 1.996306 37 H 7.228029 5.975807 7.109838 5.442341 3.747618 38 H 5.478761 4.768995 5.523501 3.810952 2.491628 39 H 6.531132 4.624657 5.906466 5.301555 3.797322 40 H 1.079176 5.209976 3.382860 2.571376 4.705553 41 H 1.077667 4.524546 2.227975 3.624317 5.385358 42 H 1.079311 5.162155 3.319025 2.677124 4.768374 21 22 23 24 25 21 H 0.000000 22 H 4.056117 0.000000 23 H 3.983548 1.741072 0.000000 24 H 2.997781 1.747792 1.757650 0.000000 25 H 4.011769 2.606528 3.936078 3.582002 0.000000 26 H 2.811525 3.309088 4.372451 3.405645 1.748322 27 H 3.600481 3.956828 4.834093 4.458928 1.746385 28 H 4.832089 3.368178 3.319288 4.324588 3.257277 29 H 4.276237 4.445871 4.237524 4.894032 3.797124 30 H 4.352016 3.927589 3.100967 4.219446 4.380632 31 H 4.290319 7.142971 7.364637 6.876630 5.507746 32 H 3.899070 5.875628 6.116464 5.922310 4.225437 33 H 3.406409 5.800905 6.334930 5.651209 3.985121 34 H 3.685250 7.528537 7.603882 6.644810 6.508133 35 H 2.468901 6.315982 6.432386 5.236447 5.687612 36 H 3.287127 7.342363 7.075654 6.153653 6.932685 37 H 4.596278 7.898376 7.448035 7.250814 7.124589 38 H 3.974030 7.269300 6.514110 6.374247 7.090625 39 H 4.171746 6.782028 6.153462 6.303660 6.291494 40 H 6.341834 8.132193 6.755937 6.622423 9.672536 41 H 6.611060 7.705399 6.118284 6.444395 9.434763 42 H 6.629389 8.547190 7.053126 7.225309 9.889316 26 27 28 29 30 26 H 0.000000 27 H 1.755935 0.000000 28 H 4.337557 3.475703 0.000000 29 H 4.297769 3.155528 1.750793 0.000000 30 H 4.924034 4.305014 1.751190 1.751933 0.000000 31 H 4.572756 3.829555 6.048943 4.598148 5.923079 32 H 3.764007 2.566345 4.367514 2.958025 4.448358 33 H 2.913493 2.400622 5.295731 4.244215 5.496052 34 H 5.004126 5.244396 7.502805 6.267128 7.032508 35 H 4.058880 4.830605 6.984698 6.083998 6.543480 36 H 5.473830 5.932036 7.541379 6.392123 6.733279 37 H 6.258305 5.724512 6.569551 4.933971 5.650672 38 H 6.235510 6.020564 6.309233 4.901149 5.057848 39 H 5.779303 5.104008 5.106653 3.502546 4.018453 40 H 8.948040 9.650079 8.928677 8.589462 7.459705 41 H 9.018390 9.522992 8.176906 8.003740 6.640278 42 H 9.276647 9.666804 8.653978 8.118887 7.014395 31 32 33 34 35 31 H 0.000000 32 H 1.748210 0.000000 33 H 1.749145 1.759224 0.000000 34 H 2.809730 4.045583 3.126550 0.000000 35 H 3.814903 4.452695 3.336271 1.746934 0.000000 36 H 4.034182 4.870238 4.266851 1.740454 1.761885 37 H 2.931507 3.512860 4.186089 3.383400 4.363045 38 H 4.164652 4.341072 4.904340 3.873661 4.223492 39 H 3.537022 3.196099 4.321313 4.450721 4.893201 40 H 9.550031 9.353420 9.437509 8.170327 7.251075 41 H 9.781512 9.297155 9.649019 8.879470 7.998138 42 H 9.223413 8.996391 9.379064 8.184011 7.582385 36 37 38 39 40 36 H 0.000000 37 H 3.385170 0.000000 38 H 3.059823 1.750022 0.000000 39 H 4.223079 1.751554 1.756442 0.000000 40 H 6.510479 7.746289 6.017999 7.221395 0.000000 41 H 7.346625 7.956511 6.220175 7.070651 1.762525 42 H 6.580706 7.038302 5.306079 6.422200 1.774699 41 42 41 H 0.000000 42 H 1.764083 0.000000 Interatomic angles: C1-C2-N3=121.5506 C2-N3-C4=119.3224 N3-C4-C5=121.3813 C2-C1-C6=121.1737 C1-C6-C7=123.5706 C6-C7-Si8=118.1389 C7-Si8-C9=110.3093 C7-Si8-C10=108.7132 C9-Si8-C10=105.4278 C7-Si8-C11=110.7167 C9-Si8-C11=110.0775 C10-Si8-C11=111.4649 C6-C7-Si12=110.6446 Si8-C7-Si12=124.5422 C7-Si12-C13=112.962 C7-Si12-C14=109.75 C13-Si12-C14=106.8187 C7-Si12-C15=108.4684 C13-Si12-C15=108.3312 C14-Si12-C15=110.5022 C2-N3-C16=121.1514 C4-N3-C16=119.5259 C2-C1-H17=117.8069 C6-C1-H17=121.0048 C1-C2-H18=121.4781 N3-C2-H18=116.9692 N3-C4-H19=116.6464 C5-C4-H19=121.9698 C4-C5-H20=118.1484 C6-C7-H21=103.7338 Si8-C7-H21=102.4089 Si12-C7-H21= 89.6223 Si8-C9-H22=108.396 Si8-C9-H23=114.7513 H22-C9-H23=106.4217 Si8-C9-H24=112.1334 H22-C9-H24=106.8447 H23-C9-H24=107.8636 Si8-C10-H25=108.5549 Si8-C10-H26=111.9569 H25-C10-H26=106.8431 Si8-C10-H27=114.0741 H25-C10-H27=107.121 H26-C10-H27=107.9437 Si8-C11-H28=110.2478 Si8-C11-H29=111.9322 H28-C11-H29=107.1797 Si8-C11-H30=112.7983 H28-C11-H30=107.1354 H29-C11-H30=107.2618 Si12-C13-H31=107.6242 Si12-C13-H32=113.7255 H31-C13-H32=107.0294 Si12-C13-H33=112.7604 H31-C13-H33=107.0757 H32-C13-H33=108.2665 Si12-C14-H34=108.5413 Si12-C14-H35=112.7398 H34-C14-H35=106.7627 Si12-C14-H36=113.8925 H34-C14-H36=106.282 H35-C14-H36=108.193 Si12-C15-H37=109.8655 Si12-C15-H38=113.337 H37-C15-H38=107.1641 Si12-C15-H39=111.2649 H37-C15-H39=107.1982 H38-C15-H39=107.7427 N3-C16-H40=109.011 N3-C16-H41=108.813 H40-C16-H41=109.6066 N3-C16-H42=109.0276 H40-C16-H42=110.6104 H41-C16-H42=109.7402 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.570588 -1.210207 0.266421 2 6 0 2.935974 -1.215874 0.329912 3 7 0 3.657664 -0.136388 -0.000411 4 6 0 3.024759 0.979963 -0.412060 5 6 0 1.667716 1.037785 -0.488035 6 6 0 0.868129 -0.064012 -0.123590 7 6 0 -0.641278 -0.024713 -0.308414 8 14 0 -1.632833 -1.666366 -0.064182 9 6 0 -0.800453 -3.085124 -1.009109 10 6 0 -3.331280 -1.468894 -0.851492 11 6 0 -1.766677 -2.098042 1.763788 12 14 0 -1.339419 1.764569 0.084650 13 6 0 -3.191203 1.775221 0.403311 14 6 0 -1.031032 2.909471 -1.390079 15 6 0 -0.469803 2.420068 1.622114 16 6 0 5.150911 -0.151374 0.075576 17 1 0 1.057098 -2.099427 0.544877 18 1 0 3.476756 -2.084968 0.637256 19 1 0 3.642932 1.809505 -0.683126 20 1 0 1.221968 1.937682 -0.845339 21 1 0 -0.767711 0.170040 -1.383368 22 1 0 -1.565535 -3.805751 -1.290396 23 1 0 -0.055397 -3.634333 -0.441024 24 1 0 -0.333181 -2.745009 -1.931418 25 1 0 -3.772877 -2.456000 -0.974491 26 1 0 -3.270927 -1.024441 -1.843581 27 1 0 -4.024539 -0.880593 -0.264124 28 1 0 -2.333547 -3.017853 1.892999 29 1 0 -2.279688 -1.322730 2.327665 30 1 0 -0.796618 -2.250554 2.233251 31 1 0 -3.475088 2.793903 0.664140 32 1 0 -3.495974 1.139295 1.228121 33 1 0 -3.769702 1.497362 -0.472388 34 1 0 -1.756453 3.720074 -1.356524 35 1 0 -1.164418 2.408329 -2.346777 36 1 0 -0.050223 3.377907 -1.386191 37 1 0 -0.882067 3.389347 1.895162 38 1 0 0.600218 2.553068 1.487672 39 1 0 -0.617299 1.756796 2.471894 40 1 0 5.554732 0.102697 -0.892410 41 1 0 5.474798 -1.140741 0.354171 42 1 0 5.472518 0.560669 0.820208 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5344144 0.3093391 0.2270709 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1415.3485607066 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65255040 A.U. after 12 cycles Convg = 0.4854D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001140368 0.010612373 -0.000782365 2 6 0.000022984 -0.000029231 -0.000489303 3 7 -0.000082857 0.000005722 0.000431730 4 6 0.000048569 -0.000331504 -0.000668309 5 6 -0.000139298 -0.000213710 0.002513199 6 6 -0.000621771 -0.013849888 -0.001507271 7 6 0.015843426 -0.008739623 0.002291239 8 14 0.002218400 0.004469682 -0.002172913 9 6 0.000843144 -0.000210870 0.000352382 10 6 0.000049773 -0.000259480 0.000440765 11 6 -0.000161296 -0.000444584 0.000335229 12 14 -0.009896379 0.018034146 -0.005903624 13 6 0.000421499 -0.001384060 0.000095066 14 6 -0.000587979 0.000033956 0.000062664 15 6 0.002725612 0.000374242 0.000179339 16 6 0.000038845 0.000058536 -0.000118775 17 1 -0.000037387 0.000020692 0.000104479 18 1 -0.000003207 0.000018390 -0.000042935 19 1 0.000016500 -0.000001182 -0.000011445 20 1 -0.001460752 -0.000057486 0.002304358 21 1 -0.008419717 -0.009605165 0.004668954 22 1 0.000111572 0.000165020 -0.000063590 23 1 0.000015835 0.000213520 -0.000020661 24 1 -0.000104057 -0.000081825 0.000077746 25 1 0.000124612 0.000076884 -0.000151858 26 1 -0.000058542 -0.000106931 -0.000178834 27 1 0.000499964 0.001202554 -0.000069603 28 1 -0.000147745 0.000017302 0.000040761 29 1 0.000734340 -0.000131410 -0.000205991 30 1 0.000025908 0.000048652 -0.000069376 31 1 -0.000027196 0.000011395 -0.000287841 32 1 -0.001154393 -0.000032091 0.000624674 33 1 -0.000091689 0.000079221 -0.000355896 34 1 -0.000462307 0.000250910 -0.000057068 35 1 0.000509761 -0.000222209 0.000357890 36 1 0.000822076 -0.001004986 -0.000801073 37 1 0.000092564 0.000360449 0.000087017 38 1 -0.000275040 0.001299233 -0.000665995 39 1 -0.000278595 -0.000646529 -0.000389106 40 1 -0.000001738 -0.000004716 0.000015995 41 1 -0.000004636 0.000004430 0.000001610 42 1 -0.000008436 0.000000171 0.000028734 ------------------------------------------------------------------- Cartesian Forces: Max 0.018034146 RMS 0.003274688 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.003965( 1) 3 N 2 0.000995( 2) 1 0.018326( 42) 4 C 3 -0.003352( 3) 2 0.006527( 43) 1 -0.002234( 82) 0 5 C 4 -0.004878( 4) 3 -0.000727( 44) 2 -0.000645( 83) 0 6 C 1 0.003871( 5) 2 0.022250( 45) 3 -0.002780( 84) 0 7 C 6 0.001682( 6) 1 -0.015929( 46) 2 -0.001342( 85) 0 8 Si 7 -0.003339( 7) 6 0.014624( 47) 1 0.014080( 86) 0 9 C 8 -0.000388( 8) 7 -0.002408( 48) 6 0.000011( 87) 0 10 C 8 -0.000201( 9) 7 -0.002766( 49) 6 -0.004376( 88) 0 11 C 8 -0.000674( 10) 7 -0.001341( 50) 6 0.001162( 89) 0 12 Si 7 0.004453( 11) 6 0.031228( 51) 1 -0.064508( 90) 0 13 C 12 -0.000288( 12) 7 -0.006514( 52) 6 -0.000959( 91) 0 14 C 12 0.000698( 13) 7 0.000727( 53) 6 0.004649( 92) 0 15 C 12 0.000985( 14) 7 0.008678( 54) 6 -0.002936( 93) 0 16 C 3 -0.000072( 15) 2 0.000019( 55) 1 -0.000122( 94) 0 17 H 1 -0.000016( 16) 2 -0.000221( 56) 3 0.000037( 95) 0 18 H 2 -0.000020( 17) 1 -0.000077( 57) 6 -0.000032( 96) 0 19 H 4 0.000007( 18) 3 0.000038( 58) 2 0.000002( 97) 0 20 H 5 -0.002318( 19) 4 -0.002894( 59) 3 0.000178( 98) 0 21 H 7 0.003540( 20) 6 -0.011234( 60) 1 0.024158( 99) 0 22 H 9 -0.000087( 21) 8 -0.000390( 61) 7 -0.000027( 100) 0 23 H 9 0.000040( 22) 8 -0.000429( 62) 7 0.000059( 101) 0 24 H 9 0.000030( 23) 8 0.000305( 63) 7 0.000050( 102) 0 25 H 10 -0.000071( 24) 8 0.000357( 64) 7 0.000189( 103) 0 26 H 10 0.000037( 25) 8 0.000384( 65) 7 0.000197( 104) 0 27 H 10 0.001067( 26) 8 -0.001464( 66) 7 0.000418( 105) 0 28 H 11 0.000102( 27) 8 0.000123( 67) 7 0.000191( 106) 0 29 H 11 0.000365( 28) 8 -0.001395( 68) 7 -0.000136( 107) 0 30 H 11 -0.000054( 29) 8 0.000112( 69) 7 0.000084( 108) 0 31 H 13 0.000057( 30) 12 0.000579( 70) 7 0.000074( 109) 0 32 H 13 0.000757( 31) 12 -0.001890( 71) 7 -0.001030( 110) 0 33 H 13 0.000137( 32) 12 0.000705( 72) 7 0.000127( 111) 0 34 H 14 -0.000204( 33) 12 -0.001002( 73) 7 -0.000061( 112) 0 35 H 14 0.000077( 34) 12 0.001243( 74) 7 -0.000487( 113) 0 36 H 14 -0.000475( 35) 12 0.002978( 75) 7 0.000038( 114) 0 37 H 15 0.000232( 36) 12 0.000619( 76) 7 0.000080( 115) 0 38 H 15 -0.000855( 37) 12 0.002478( 77) 7 -0.000268( 116) 0 39 H 15 -0.000088( 38) 12 -0.001638( 78) 7 0.000135( 117) 0 40 H 16 0.000008( 39) 3 0.000029( 79) 2 -0.000008( 118) 0 41 H 16 0.000005( 40) 3 0.000000( 80) 2 -0.000009( 119) 0 42 H 16 0.000006( 41) 3 0.000058( 81) 2 0.000014( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.064507721 RMS 0.008036308 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 2 out of a maximum of 130 on scan point 6 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 Trust test= 9.90D-01 RLast= 5.02D-02 DXMaxT set to 7.07D-02 Maximum step size ( 0.071) exceeded in linear search. -- Step size scaled by 0.707 Quartic linear search produced a step of 1.41421. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.58302 0.00396 0.00019 0.00000 0.00019 2.58321 r2 2.53198 0.00099 -0.00070 0.00000 -0.00070 2.53128 r3 2.54676 -0.00335 -0.00032 0.00000 -0.00032 2.54644 r4 2.57078 -0.00488 -0.00004 0.00000 -0.00004 2.57074 r5 2.64516 0.00387 0.00027 0.00000 0.00027 2.64542 r6 2.87463 0.00168 0.00323 0.00000 0.00323 2.87786 r7 3.65351 -0.00334 0.00150 0.00000 0.00150 3.65501 r8 3.58482 -0.00039 0.00113 0.00000 0.00113 3.58594 r9 3.55729 -0.00020 0.00034 0.00000 0.00034 3.55763 r10 3.55838 -0.00067 -0.00087 0.00000 -0.00087 3.55751 r11 3.70475 0.00445 0.00060 0.00000 0.00060 3.70534 r12 3.55086 -0.00029 0.00006 0.00000 0.00006 3.55091 r13 3.57589 0.00070 0.00102 0.00000 0.00102 3.57691 r14 3.56037 0.00099 0.00076 0.00000 0.00076 3.56113 r15 2.82562 -0.00007 0.00002 0.00000 0.00002 2.82564 r16 2.01051 -0.00002 -0.00022 0.00000 -0.00022 2.01030 r17 2.01965 -0.00002 -0.00001 0.00000 -0.00001 2.01964 r18 2.02099 0.00001 -0.00002 0.00000 -0.00002 2.02098 r19 2.01429 -0.00232 -0.00075 0.00000 -0.00075 2.01354 r20 2.07822 0.00354 0.00140 0.00000 0.00140 2.07962 r21 2.05605 -0.00009 0.00019 0.00000 0.00019 2.05624 r22 2.05230 0.00004 -0.00041 0.00000 -0.00041 2.05188 r23 2.05683 0.00003 0.00007 0.00000 0.00007 2.05690 r24 2.05669 -0.00007 -0.00001 0.00000 -0.00001 2.05668 r25 2.05748 0.00004 0.00002 0.00000 0.00002 2.05750 r26 2.04554 0.00107 -0.00009 0.00000 -0.00009 2.04546 r27 2.05632 0.00010 -0.00015 0.00000 -0.00015 2.05617 r28 2.05472 0.00036 -0.00017 0.00000 -0.00017 2.05455 r29 2.05683 -0.00005 0.00028 0.00000 0.00028 2.05711 r30 2.05827 0.00006 0.00005 0.00000 0.00005 2.05832 r31 2.05068 0.00076 0.00006 0.00000 0.00006 2.05074 r32 2.05165 0.00014 -0.00017 0.00000 -0.00017 2.05148 r33 2.05663 -0.00020 0.00015 0.00000 0.00015 2.05678 r34 2.05642 0.00008 -0.00015 0.00000 -0.00015 2.05628 r35 2.05402 -0.00047 0.00020 0.00000 0.00020 2.05422 r36 2.05626 0.00023 0.00009 0.00000 0.00009 2.05635 r37 2.05338 -0.00086 -0.00064 0.00000 -0.00064 2.05275 r38 2.05608 -0.00009 -0.00020 0.00000 -0.00020 2.05588 r39 2.03935 0.00001 -0.00001 0.00000 -0.00001 2.03933 r40 2.03649 0.00000 -0.00001 0.00000 -0.00001 2.03649 r41 2.03960 0.00001 0.00001 0.00000 0.00001 2.03961 a1 2.12146 0.01833 -0.00028 0.00000 -0.00028 2.12118 a2 2.08257 0.00653 -0.00063 0.00000 -0.00063 2.08194 a3 2.11850 -0.00073 0.00037 0.00000 0.00037 2.11887 a4 2.11488 0.02225 0.00180 0.00000 0.00180 2.11668 a5 2.15671 -0.01593 -0.00292 0.00000 -0.00292 2.15379 a6 2.06191 0.01462 0.00282 0.00000 0.00282 2.06473 a7 1.92526 -0.00241 0.00527 0.00000 0.00527 1.93053 a8 1.89740 -0.00277 -0.00073 0.00000 -0.00073 1.89667 a9 1.93237 -0.00134 -0.00158 0.00000 -0.00158 1.93079 a10 1.93111 0.03123 0.01254 0.00000 0.01254 1.94365 a11 1.97156 -0.00651 0.00155 0.00000 0.00155 1.97311 a12 1.91550 0.00073 -0.00296 0.00000 -0.00296 1.91254 a13 1.89313 0.00868 0.00435 0.00000 0.00435 1.89748 a14 2.11449 0.00002 0.00032 0.00000 0.00032 2.11482 a15 2.05612 -0.00022 -0.00118 0.00000 -0.00118 2.05494 a16 2.12019 -0.00008 -0.00016 0.00000 -0.00016 2.12003 a17 2.03586 0.00004 0.00017 0.00000 0.00017 2.03604 a18 2.06208 -0.00289 -0.00234 0.00000 -0.00234 2.05974 a19 1.81050 -0.01123 -0.00726 0.00000 -0.00726 1.80324 a20 1.89187 -0.00039 -0.00363 0.00000 -0.00363 1.88824 a21 2.00279 -0.00043 0.00445 0.00000 0.00445 2.00724 a22 1.95710 0.00031 0.00026 0.00000 0.00026 1.95735 a23 1.89464 0.00036 -0.00048 0.00000 -0.00048 1.89416 a24 1.95402 0.00038 0.00022 0.00000 0.00022 1.95424 a25 1.99097 -0.00146 0.00036 0.00000 0.00036 1.99132 a26 1.92419 0.00012 0.00183 0.00000 0.00183 1.92602 a27 1.95358 -0.00139 -0.00003 0.00000 -0.00003 1.95355 a28 1.96870 0.00011 -0.00290 0.00000 -0.00290 1.96581 a29 1.87840 0.00058 -0.00085 0.00000 -0.00085 1.87755 a30 1.98488 -0.00189 0.00014 0.00000 0.00014 1.98502 a31 1.96804 0.00071 0.00050 0.00000 0.00050 1.96854 a32 1.89440 -0.00100 -0.00093 0.00000 -0.00093 1.89347 a33 1.96768 0.00124 0.00038 0.00000 0.00038 1.96806 a34 1.98780 0.00298 0.00300 0.00000 0.00300 1.99080 a35 1.91751 0.00062 -0.00117 0.00000 -0.00117 1.91635 a36 1.97810 0.00248 0.00371 0.00000 0.00371 1.98181 a37 1.94194 -0.00164 -0.00128 0.00000 -0.00128 1.94066 a38 1.90260 0.00003 -0.00009 0.00000 -0.00009 1.90251 a39 1.89915 0.00000 -0.00003 0.00000 -0.00003 1.89911 a40 1.90289 0.00006 -0.00006 0.00000 -0.00006 1.90283 d1 -0.00631 -0.00223 0.00121 0.00000 0.00121 -0.00510 d2 0.01026 -0.00064 -0.00096 0.00000 -0.00096 0.00930 d3 -0.02133 -0.00278 -0.00008 0.00000 -0.00008 -0.02141 d4 3.06303 -0.00134 -0.00439 0.00000 -0.00439 3.05864 d6 5.45280 0.00001 -0.00362 0.00000 -0.00362 5.44919 d7 3.44320 -0.00438 -0.00030 0.00000 -0.00030 3.44291 d8 1.30058 0.00116 -0.00133 0.00000 -0.00133 1.29924 d10 3.45426 -0.00096 0.00336 0.00000 0.00336 3.45762 d11 1.37595 0.00465 0.00749 0.00000 0.00749 1.38343 d12 5.55053 -0.00294 0.00228 0.00000 0.00228 5.55281 d13 3.13893 -0.00012 0.00032 0.00000 0.00032 3.13925 d14 3.14431 0.00004 0.00166 0.00000 0.00166 3.14598 d15 3.12982 -0.00003 -0.00020 0.00000 -0.00020 3.12962 d16 3.16183 0.00000 -0.00124 0.00000 -0.00124 3.16059 d17 3.16987 0.00018 -0.00358 0.00000 -0.00358 3.16629 d18 4.27372 0.02416 0.05277 0.00000 0.05277 4.32649 d19 3.64187 -0.00003 0.00593 0.00000 0.00593 3.64780 d20 1.56882 0.00006 0.00677 0.00000 0.00677 1.57559 d21 5.69624 0.00005 0.00279 0.00000 0.00279 5.69903 d22 2.85727 0.00019 0.00234 0.00000 0.00234 2.85962 d23 0.80299 0.00020 0.00260 0.00000 0.00260 0.80559 d24 4.94025 0.00042 0.00212 0.00000 0.00212 4.94238 d25 3.13263 0.00019 0.00252 0.00000 0.00252 3.13515 d26 1.05214 -0.00014 0.00069 0.00000 0.00069 1.05283 d27 5.22207 0.00008 0.00281 0.00000 0.00281 5.22488 d28 3.08852 0.00007 0.00202 0.00000 0.00202 3.09054 d29 1.02245 -0.00103 0.00245 0.00000 0.00245 1.02490 d30 5.14567 0.00013 0.00158 0.00000 0.00158 5.14724 d31 2.72464 -0.00006 0.00324 0.00000 0.00324 2.72788 d32 0.66409 -0.00049 0.00347 0.00000 0.00347 0.66756 d33 4.78700 0.00004 0.00367 0.00000 0.00367 4.79067 d34 3.19908 0.00008 -0.00022 0.00000 -0.00022 3.19886 d35 1.10743 -0.00027 -0.00163 0.00000 -0.00163 1.10580 d36 5.26822 0.00014 -0.00186 0.00000 -0.00186 5.26636 d37 2.15144 -0.00001 0.00354 0.00000 0.00354 2.15497 d38 6.34906 -0.00001 0.00361 0.00000 0.00361 6.35267 d39 4.26051 0.00001 0.00347 0.00000 0.00347 4.26398 d5 6.23601 0.01408 0.03907 0.00000 0.03907 6.27508 d9 2.61799 -0.06451 0.00000 0.00000 0.00000 2.61799 Item Value Threshold Converged? Maximum Force 0.031228 0.002500 NO RMS Force 0.005491 0.001667 NO Maximum Displacement 0.052769 0.010000 NO RMS Displacement 0.006482 0.006667 YES Predicted change in Energy=-2.143842D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.366976( 1) 3 3 N 2 1.339494( 2) 1 121.534( 42) 4 4 C 3 1.347519( 3) 2 119.286( 43) 1 -0.292( 82) 0 5 5 C 4 1.360377( 4) 3 121.402( 44) 2 0.533( 83) 0 6 6 C 1 1.399897( 5) 2 121.277( 45) 3 -1.227( 84) 0 7 7 C 6 1.522899( 6) 1 123.403( 46) 2 175.247( 85) 0 8 8 Si 7 1.934149( 7) 6 118.300( 47) 1 359.536( 86) 0 9 9 C 8 1.897600( 8) 7 110.611( 48) 6 312.215( 87) 0 10 10 C 8 1.882619( 9) 7 108.671( 49) 6 197.264( 88) 0 11 11 C 8 1.882553( 10) 7 110.626( 50) 6 74.441( 89) 0 12 12 Si 7 1.960784( 11) 6 111.363( 51) 1 150.000( 90) 0 13 13 C 12 1.879063( 12) 7 113.051( 52) 6 198.107( 91) 0 14 14 C 12 1.892821( 13) 7 109.580( 53) 6 79.265( 92) 0 15 15 C 12 1.884470( 14) 7 108.718( 54) 6 318.153( 93) 0 16 16 C 3 1.495263( 15) 2 121.170( 55) 1 179.866( 94) 0 17 17 H 1 1.063803( 16) 2 117.739( 56) 3 180.251( 95) 0 18 18 H 2 1.068746( 17) 1 121.469( 57) 6 179.314( 96) 0 19 19 H 4 1.069454( 18) 3 116.656( 58) 2 181.088( 97) 0 20 20 H 5 1.065517( 19) 4 118.014( 59) 3 181.415( 98) 0 21 21 H 7 1.100486( 20) 6 103.318( 60) 1 247.890( 99) 0 22 22 H 9 1.088116( 21) 8 108.188( 61) 7 209.003(100) 0 23 23 H 9 1.085809( 22) 8 115.006( 62) 7 90.275(101) 0 24 24 H 9 1.088462( 23) 8 112.148( 63) 7 326.530(102) 0 25 25 H 10 1.088346( 24) 8 108.527( 64) 7 163.844(103) 0 26 26 H 10 1.088780( 25) 8 111.970( 65) 7 46.157(104) 0 27 27 H 10 1.082409( 26) 8 114.094( 66) 7 283.177(105) 0 28 28 H 11 1.088078( 27) 8 110.353( 67) 7 179.631(106) 0 29 29 H 11 1.087223( 28) 8 111.930( 68) 7 60.323(107) 0 30 30 H 11 1.088575( 29) 8 112.632( 69) 7 299.363(108) 0 31 31 H 13 1.089215( 30) 12 107.575( 70) 7 177.075(109) 0 32 32 H 13 1.085207( 31) 12 113.733( 71) 7 58.722(110) 0 33 33 H 13 1.085595( 32) 12 112.789( 72) 7 294.915(111) 0 34 34 H 14 1.088399( 33) 12 108.488( 73) 7 156.296(112) 0 35 35 H 14 1.088135( 34) 12 112.762( 74) 7 38.248(113) 0 36 36 H 14 1.087045( 35) 12 114.064( 75) 7 274.485(114) 0 37 37 H 15 1.088173( 36) 12 109.799( 76) 7 183.281(115) 0 38 38 H 15 1.086267( 37) 12 113.549( 77) 7 63.358(116) 0 39 39 H 15 1.087926( 38) 12 111.191( 78) 7 301.740(117) 0 40 40 H 16 1.079169( 39) 3 109.006( 79) 2 123.471(118) 0 41 41 H 16 1.077663( 40) 3 108.811( 80) 2 363.981(119) 0 42 42 H 16 1.079314( 41) 3 109.024( 81) 2 244.308(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.366976 3 7 0 1.141686 0.000000 2.067546 4 6 0 2.318196 -0.006000 1.410587 5 6 0 2.371016 -0.001259 0.051245 6 6 0 1.196176 0.025616 -0.726786 7 6 0 1.257199 -0.078441 -2.244900 8 14 0 -0.403185 -0.268887 -3.218443 9 6 0 -1.487331 -1.613981 -2.433435 10 6 0 -0.017453 -0.896682 -4.950881 11 6 0 -1.335356 1.365984 -3.265956 12 14 0 2.803938 0.887517 -2.965456 13 6 0 2.650090 1.257963 -4.801206 14 6 0 4.363724 -0.163369 -2.752193 15 6 0 2.974012 2.525773 -2.049804 16 6 0 1.132176 0.002991 3.562776 17 1 0 -0.941535 0.004126 -0.495148 18 1 0 -0.911520 -0.008605 1.924897 19 1 0 3.202961 -0.023904 2.011090 20 1 0 3.329932 -0.029650 -0.412437 21 1 0 1.733109 -1.056350 -2.413042 22 1 0 -2.103448 -2.052983 -3.215531 23 1 0 -2.170800 -1.262886 -1.666242 24 1 0 -0.895035 -2.422359 -2.008630 25 1 0 -0.936792 -1.274026 -5.394641 26 1 0 0.688826 -1.725168 -4.936042 27 1 0 0.371233 -0.139030 -5.619085 28 1 0 -2.265243 1.255444 -3.820038 29 1 0 -0.759867 2.147445 -3.756042 30 1 0 -1.594009 1.729725 -2.273089 31 1 0 3.524766 1.837124 -5.094299 32 1 0 1.776953 1.850057 -5.055628 33 1 0 2.642814 0.360589 -5.412094 34 1 0 5.097014 0.153333 -3.491517 35 1 0 4.183950 -1.222995 -2.922222 36 1 0 4.842739 -0.053984 -1.782530 37 1 0 3.792794 3.102557 -2.475287 38 1 0 3.180102 2.410967 -0.989464 39 1 0 2.072369 3.126600 -2.147938 40 1 0 1.691617 -0.848116 3.919494 41 1 0 0.112261 -0.065910 3.903925 42 1 0 1.573410 0.922647 3.915572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366976 0.000000 3 N 2.361820 1.339494 0.000000 4 C 2.713637 2.318614 1.347519 0.000000 5 C 2.371570 2.711617 2.361510 1.360377 0.000000 6 C 1.399897 2.411500 2.794981 2.414186 1.409362 7 C 2.574156 3.825226 4.314707 3.807040 2.553199 8 Si 3.254725 4.610958 5.513675 5.376146 4.296356 9 C 3.276994 4.388646 5.456693 5.643062 4.864292 10 C 5.031458 6.381196 7.169796 6.834973 5.614965 11 C 3.783591 5.011303 6.037210 6.091047 5.158524 12 Si 4.176564 5.236385 5.374187 4.492669 3.174559 13 C 5.626457 6.830221 7.144054 6.347766 5.020936 14 C 5.161719 6.003027 5.799837 4.640872 3.443316 15 C 4.407491 5.186393 5.166191 4.337543 3.341243 16 C 3.738343 2.470500 1.495263 2.457364 3.723654 17 H 1.063803 2.086627 3.302609 3.775947 3.357315 18 H 2.129829 1.068746 2.058173 3.270411 3.779638 19 H 3.782065 3.267172 2.062187 1.069454 2.129235 20 H 3.355507 3.775664 3.307509 2.085087 1.065517 21 H 3.153144 4.290464 4.641264 4.008205 2.755513 22 H 4.356474 5.444134 6.531197 6.718783 5.907810 23 H 3.013904 3.937978 5.148652 5.585493 5.016926 24 H 3.271621 4.250132 5.160549 5.277755 4.557619 25 H 5.621643 6.944076 7.850316 7.649443 6.497630 26 H 5.274012 6.571052 7.227139 6.774223 5.538470 27 H 5.633051 6.997299 7.726399 7.295523 6.014213 28 H 4.615209 5.797636 6.917149 7.068140 6.169362 29 H 4.392809 5.606624 6.491657 6.387946 5.377247 30 H 3.271047 4.333923 5.414526 5.646907 4.911238 31 H 6.461492 7.585979 7.768277 6.867784 5.584569 32 H 5.669184 6.915932 7.386873 6.749062 5.464470 33 H 6.033676 7.284935 7.637305 6.840230 5.482050 34 H 6.180109 7.043296 6.824318 5.637184 4.472820 35 H 5.247908 6.115421 5.970668 4.871895 3.690647 36 H 5.160664 5.777060 5.340768 4.070825 3.078137 37 H 5.489827 6.226888 6.106683 5.190143 4.247175 38 H 4.111551 4.634503 4.394680 3.513525 2.748914 39 H 4.322497 5.140522 5.330301 4.747285 3.835244 40 H 4.352390 3.177454 2.109842 2.719627 4.017723 41 H 3.906095 2.540287 2.106264 3.329636 4.466464 42 H 4.319560 3.134045 2.110180 2.773452 4.052506 6 7 8 9 10 6 C 0.000000 7 C 1.522899 0.000000 8 Si 2.975406 1.934149 0.000000 9 C 3.578007 3.150536 1.897600 0.000000 10 C 4.490714 3.101063 1.882619 3.002098 0.000000 11 C 3.827876 3.138513 1.882553 3.097802 3.113759 12 Si 2.887804 1.960784 3.418612 4.995550 3.884009 13 C 4.498160 3.203251 3.762830 5.565307 3.432299 14 C 3.764485 3.148818 4.790818 6.036615 4.956479 15 C 3.340938 3.125290 4.536662 6.098222 5.392431 16 C 4.290099 5.809593 6.958174 6.740250 8.637906 17 H 2.150332 2.811207 2.789389 2.583238 4.638851 18 H 3.387473 4.700577 5.174949 4.680154 6.990305 19 H 3.394938 4.680002 6.357069 6.654396 7.720224 20 H 2.157495 2.767042 4.676224 5.458989 5.705629 21 H 2.074224 1.100486 2.415061 3.268425 3.087166 22 H 4.626223 4.016826 2.464528 1.088116 2.949551 23 H 3.725499 3.672728 2.553786 1.085809 3.944599 24 H 3.465381 3.190908 2.518533 1.088462 3.428511 25 H 5.294100 4.020434 2.455784 3.031073 1.088346 26 H 4.586991 3.205777 2.502676 3.318292 1.088780 27 H 4.964094 3.489088 2.525800 3.972166 1.082409 28 H 4.802303 4.082635 2.480477 3.280460 3.311044 29 H 4.183857 3.362540 2.500979 4.053001 3.353435 30 H 3.616653 3.376337 2.511217 3.349247 4.068675 31 H 5.270585 4.114647 4.835588 6.641644 4.476782 32 H 4.733367 3.448107 3.552207 5.434244 3.282597 33 H 4.914985 3.484794 3.806107 5.461633 2.978333 34 H 4.782947 4.043754 5.523135 6.899024 5.421259 35 H 3.912258 3.214754 4.694664 5.705717 4.676936 36 H 3.797150 3.615311 5.443137 6.551873 5.862598 37 H 4.389448 4.074441 5.433706 7.080057 6.053137 38 H 3.113657 3.386861 4.998991 6.330102 6.071056 39 H 3.521859 3.308502 4.336321 5.935156 5.330163 40 H 4.753608 6.227429 7.461491 7.145066 9.033650 41 H 4.756757 6.254526 7.143880 6.716945 8.894639 42 H 4.743254 6.249287 7.498057 7.490828 9.189929 11 12 13 14 15 11 C 0.000000 12 Si 4.177678 0.000000 13 C 4.272287 1.879063 0.000000 14 C 5.923039 1.892821 3.025753 0.000000 15 C 4.625451 1.884470 3.046716 3.107432 0.000000 16 C 7.387696 6.796690 8.592742 7.095732 6.423227 17 H 3.112415 4.572895 5.745781 5.767849 4.909905 18 H 5.386473 6.206707 7.715550 7.051760 6.108902 19 H 7.097558 5.075029 6.953864 4.904660 4.800431 20 H 5.644049 2.763290 4.624005 2.561458 3.055788 21 H 4.001331 2.287019 3.449670 2.798673 3.808332 22 H 3.504546 5.726387 6.006068 6.753491 6.935743 23 H 3.188731 5.573168 6.278825 6.714777 6.400792 24 H 4.015756 5.055017 5.823329 5.771523 6.281340 25 H 3.414645 4.956437 4.430446 6.025908 6.396936 26 H 4.054840 3.896541 3.572647 4.551185 5.623429 27 H 3.273336 3.743475 2.795301 4.915247 5.159012 28 H 1.088078 5.153861 5.012304 6.862691 5.674263 29 H 1.087223 3.861755 3.675779 5.709532 4.122649 30 H 1.088575 4.531074 4.962491 6.269604 4.642238 31 H 5.213981 2.439943 1.089215 3.192379 3.169624 32 H 3.622668 2.519921 1.085207 4.006380 3.305226 33 H 4.630612 2.507918 1.085595 3.211095 4.012818 34 H 6.549564 2.464541 2.987128 1.088399 3.494874 35 H 6.106039 2.522016 3.469648 1.088135 4.034641 36 H 6.510432 2.538197 3.954910 1.087045 3.196674 37 H 5.471634 2.474774 3.180912 3.326997 1.088173 38 H 5.163698 2.523281 4.017426 3.336972 1.086267 39 H 3.995288 2.493396 3.296270 4.054544 1.087926 40 H 8.105276 7.186947 9.022463 7.219449 6.975685 41 H 7.453397 7.439257 9.163652 7.898630 7.096009 42 H 7.760916 6.990277 8.789419 7.309198 6.333831 16 17 18 19 20 16 C 0.000000 17 H 4.557086 0.000000 18 H 2.619060 2.420265 0.000000 19 H 2.587779 4.843435 4.115412 0.000000 20 H 4.542413 4.272401 4.842880 2.426858 0.000000 21 H 6.098666 3.457839 5.187441 4.774867 2.757966 22 H 7.787280 3.603085 5.658990 7.719631 6.439940 23 H 6.313060 2.118460 4.006905 6.628360 5.775028 24 H 6.405659 2.860178 4.615096 6.221278 5.111089 25 H 9.281526 5.063470 7.428160 8.575851 6.676508 26 H 8.684066 5.036871 7.251219 7.581413 5.505745 27 H 9.214434 5.291369 7.653374 8.139503 5.989579 28 H 8.222958 3.791160 6.036113 8.095680 6.676017 29 H 7.857710 3.906437 6.078208 7.326566 5.713659 30 H 6.668659 2.562125 4.594635 6.666358 5.550011 31 H 9.166978 6.667827 8.506260 7.352111 5.044070 32 H 8.837663 5.620998 7.707804 7.448740 5.244451 33 H 9.108139 6.095160 8.160945 7.454211 5.061718 34 H 8.093552 6.742741 8.091121 5.822159 3.554827 35 H 7.271284 5.802337 7.136744 5.170854 2.907308 36 H 6.507213 5.926091 6.845332 4.132957 2.041160 37 H 7.290021 5.994589 7.153427 5.500022 3.778930 38 H 5.542133 4.798450 5.575769 3.864252 2.512374 39 H 6.576713 4.643832 5.943155 5.338673 3.815147 40 H 1.079169 5.210458 3.385191 2.570115 4.703146 41 H 1.077663 4.524074 2.228894 3.624502 5.383837 42 H 1.079314 5.159756 3.317363 2.679262 4.766959 21 22 23 24 25 21 H 0.000000 22 H 4.044309 0.000000 23 H 3.980059 1.740426 0.000000 24 H 2.989427 1.747373 1.757607 0.000000 25 H 4.008203 2.591598 3.927322 3.575680 0.000000 26 H 2.811294 3.296122 4.368381 3.400652 1.748279 27 H 3.602069 3.945166 4.832178 4.455605 1.746287 28 H 4.828132 3.367090 3.315078 4.322604 3.262265 29 H 4.275849 4.443079 4.241267 4.894367 3.797732 30 H 4.341834 3.931488 3.107518 4.218804 4.381614 31 H 4.332594 7.095033 7.334923 6.870167 5.447473 32 H 3.928408 5.803206 6.063258 5.888740 4.152016 33 H 3.439417 5.759967 6.311731 5.643115 3.935207 34 H 3.733938 7.535957 7.626166 6.688632 6.485835 35 H 2.508716 6.348723 6.477802 5.298039 5.686604 36 H 3.327473 7.368785 7.117913 6.211471 6.923787 37 H 4.641410 7.867225 7.434790 7.260731 7.074326 38 H 4.017792 7.266232 6.525900 6.403631 7.066369 39 H 4.205051 6.738344 6.124059 6.294112 6.241926 40 H 6.336094 8.170850 6.803730 6.656700 9.687262 41 H 6.596378 7.716507 6.137743 6.444052 9.435221 42 H 6.632743 8.557235 7.067695 7.237296 9.889719 26 27 28 29 30 26 H 0.000000 27 H 1.755918 0.000000 28 H 4.342355 3.483122 0.000000 29 H 4.299796 3.158842 1.750976 0.000000 30 H 4.923306 4.306984 1.751727 1.751980 0.000000 31 H 4.556043 3.758372 5.957038 4.499479 5.845735 32 H 3.739059 2.500001 4.268442 2.865802 4.372687 33 H 2.897426 2.335069 5.236835 4.184925 5.447803 34 H 5.004752 5.190860 7.451537 6.192698 6.981359 35 H 4.064916 4.794253 6.967125 6.041229 6.521100 36 H 5.476539 5.892432 7.509291 6.334843 6.697313 37 H 6.244747 5.665549 6.474566 4.824863 5.562662 38 H 6.236149 5.985452 6.244931 4.821489 4.990383 39 H 5.764319 5.060343 5.011190 3.400927 3.925462 40 H 8.955184 9.655605 8.943269 8.596337 7.469182 41 H 9.012801 9.526812 8.188902 8.020889 6.655161 42 H 9.281405 9.668613 8.642087 8.111595 6.998817 31 32 33 34 35 31 H 0.000000 32 H 1.748288 0.000000 33 H 1.748996 1.759346 0.000000 34 H 2.806426 4.043281 3.123246 0.000000 35 H 3.810088 4.448450 3.329009 1.747014 0.000000 36 H 4.034991 4.872123 4.264419 1.740192 1.760536 37 H 2.921025 3.505785 4.179196 3.381071 4.366138 38 H 4.159058 4.337873 4.904323 3.877078 4.236620 39 H 3.528916 3.189278 4.316357 4.449044 4.896659 40 H 9.582244 9.372312 9.457498 8.217220 7.291182 41 H 9.809932 9.312128 9.663013 8.921232 8.032048 42 H 9.264007 9.021305 9.405577 8.238482 7.627196 36 37 38 39 40 36 H 0.000000 37 H 3.397948 0.000000 38 H 3.077223 1.749674 0.000000 39 H 4.233744 1.751456 1.755353 0.000000 40 H 6.563024 7.804869 6.077423 7.263406 0.000000 41 H 7.396847 8.017472 6.284252 7.117528 1.762513 42 H 6.641588 7.107795 5.371772 6.470898 1.774708 41 42 41 H 0.000000 42 H 1.764182 0.000000 Interatomic angles: C1-C2-N3=121.5344 C2-N3-C4=119.2864 N3-C4-C5=121.4024 C2-C1-C6=121.2767 C1-C6-C7=123.4033 C6-C7-Si8=118.3003 C7-Si8-C9=110.6114 C7-Si8-C10=108.6712 C9-Si8-C10=105.1512 C7-Si8-C11=110.6262 C9-Si8-C11=110.0671 C10-Si8-C11=111.5815 C6-C7-Si12=111.3631 Si8-C7-Si12=122.7326 C7-Si12-C13=113.0508 C7-Si12-C14=109.5804 C13-Si12-C14=106.6781 C7-Si12-C15=108.7178 C13-Si12-C15=108.1012 C14-Si12-C15=110.704 C2-N3-C16=121.17 C4-N3-C16=119.5434 C2-C1-H17=117.7394 C6-C1-H17=120.9671 C1-C2-H18=121.4687 N3-C2-H18=116.9948 N3-C4-H19=116.6563 C5-C4-H19=121.9388 C4-C5-H20=118.0141 C6-C7-H21=103.3179 Si8-C7-H21=101.9373 Si12-C7-H21= 92.3202 Si8-C9-H22=108.1882 Si8-C9-H23=115.0062 H22-C9-H23=106.3732 Si8-C9-H24=112.1481 H22-C9-H24=106.798 H23-C9-H24=107.8731 Si8-C10-H25=108.5272 Si8-C10-H26=111.9696 H25-C10-H26=106.8393 Si8-C10-H27=114.0945 H25-C10-H27=107.1162 H26-C10-H27=107.9449 Si8-C11-H28=110.3528 Si8-C11-H29=111.9303 H28-C11-H29=107.208 Si8-C11-H30=112.6324 H28-C11-H30=107.178 H29-C11-H30=107.2616 Si12-C13-H31=107.5755 Si12-C13-H32=113.7333 H31-C13-H32=107.0321 Si12-C13-H33=112.7889 H31-C13-H33=107.0672 H32-C13-H33=108.2816 Si12-C14-H34=108.4881 Si12-C14-H35=112.7617 H34-C14-H35=106.7695 Si12-C14-H36=114.0643 H34-C14-H36=106.2459 H35-C14-H36=108.0698 Si12-C15-H37=109.7986 Si12-C15-H38=113.5494 H37-C15-H38=107.1539 Si12-C15-H39=111.1915 H37-C15-H39=107.1936 H38-C15-H39=107.6773 N3-C16-H40=109.006 N3-C16-H41=108.811 H40-C16-H41=109.6064 N3-C16-H42=109.0242 H40-C16-H42=110.6116 H41-C16-H42=109.7494 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.590983 -1.201015 0.239813 2 6 0 2.956112 -1.202898 0.310812 3 7 0 3.675260 -0.116215 0.000665 4 6 0 3.039602 1.003691 -0.396269 5 6 0 1.682765 1.057325 -0.478394 6 6 0 0.884377 -0.052666 -0.136638 7 6 0 -0.625538 -0.024074 -0.333009 8 14 0 -1.616816 -1.662426 -0.060793 9 6 0 -0.785414 -3.105257 -0.970681 10 6 0 -3.309517 -1.483418 -0.865141 11 6 0 -1.760417 -2.053400 1.775106 12 14 0 -1.366063 1.744106 0.079104 13 6 0 -3.220139 1.712687 0.382899 14 6 0 -1.074856 2.910296 -1.383077 15 6 0 -0.529116 2.402910 1.633686 16 6 0 5.168161 -0.126425 0.084058 17 1 0 1.080200 -2.096049 0.503804 18 1 0 3.498114 -2.074660 0.608275 19 1 0 3.655302 1.840309 -0.650665 20 1 0 1.237501 1.962862 -0.820547 21 1 0 -0.737336 0.132252 -1.416584 22 1 0 -1.555451 -3.824595 -1.241962 23 1 0 -0.048171 -3.650698 -0.389348 24 1 0 -0.311393 -2.787333 -1.897491 25 1 0 -3.749885 -2.473347 -0.968151 26 1 0 -3.241972 -1.062453 -1.866974 27 1 0 -4.007344 -0.881877 -0.296991 28 1 0 -2.324228 -2.972115 1.923407 29 1 0 -2.278340 -1.266905 2.318460 30 1 0 -0.791159 -2.190599 2.251248 31 1 0 -3.526294 2.722437 0.653204 32 1 0 -3.518198 1.061228 1.198028 33 1 0 -3.786299 1.433790 -0.500388 34 1 0 -1.816179 3.706177 -1.342739 35 1 0 -1.195742 2.417132 -2.345476 36 1 0 -0.103678 3.398556 -1.374040 37 1 0 -0.968321 3.358870 1.911820 38 1 0 0.538949 2.562882 1.516978 39 1 0 -0.672014 1.726733 2.473894 40 1 0 5.575720 0.147303 -0.876969 41 1 0 5.494788 -1.119483 0.345796 42 1 0 5.482905 0.573020 0.843420 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5385832 0.3072687 0.2265775 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1415.0555877508 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65469574 A.U. after 12 cycles Convg = 0.6940D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001347609 0.010626115 -0.000992643 2 6 -0.000088744 -0.000119568 -0.000561344 3 7 0.000212856 -0.000033851 0.000354937 4 6 -0.000072107 -0.000306719 -0.000242290 5 6 0.000138263 0.000427811 0.001019529 6 6 -0.001227957 -0.012880916 -0.000321987 7 6 0.013978372 -0.008819392 0.001620135 8 14 0.001507270 0.003781662 -0.001690200 9 6 0.000862589 -0.000538702 0.000009361 10 6 -0.000045751 -0.000036167 0.000190489 11 6 -0.000101833 -0.000325261 0.000462220 12 14 -0.008479906 0.014174022 -0.004088495 13 6 0.000358610 -0.001057402 -0.000013160 14 6 -0.000318766 0.000392327 0.000262304 15 6 0.002111474 0.000070767 0.000115308 16 6 0.000043451 0.000061084 -0.000073657 17 1 -0.000021593 -0.000126368 0.000116842 18 1 0.000001400 0.000029071 -0.000021173 19 1 0.000013143 0.000019605 -0.000010357 20 1 -0.000714492 -0.000110243 0.001286484 21 1 -0.006347876 -0.006692485 0.003529297 22 1 0.000087738 0.000107033 0.000052923 23 1 -0.000021295 0.000482681 0.000061942 24 1 -0.000080388 -0.000070959 0.000106148 25 1 0.000094016 0.000042545 -0.000058015 26 1 -0.000028681 -0.000092900 -0.000133916 27 1 0.000179728 0.000754282 0.000028173 28 1 -0.000119933 0.000011709 0.000038673 29 1 0.000649482 -0.000034055 -0.000245349 30 1 -0.000011105 0.000019674 -0.000095866 31 1 -0.000061923 0.000059711 -0.000165109 32 1 -0.000941276 0.000022639 0.000467223 33 1 0.000076793 0.000217343 -0.000195849 34 1 -0.000334243 0.000165084 -0.000003965 35 1 0.000178546 -0.000135835 0.000190562 36 1 0.000379571 -0.000800789 -0.000403753 37 1 0.000032522 0.000265109 0.000055168 38 1 -0.000180719 0.000878280 -0.000297316 39 1 -0.000341482 -0.000428173 -0.000383857 40 1 -0.000003523 -0.000002913 0.000008826 41 1 -0.000006797 0.000006418 -0.000002132 42 1 -0.000007828 -0.000002270 0.000023887 ------------------------------------------------------------------- Cartesian Forces: Max 0.014174022 RMS 0.002792252 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.001783( 1) 3 N 2 0.000899( 2) 1 0.009803( 42) 4 C 3 -0.001556( 3) 2 0.004197( 43) 1 0.000509( 82) 0 5 C 4 -0.002326( 4) 3 0.000451( 44) 2 0.000686( 83) 0 6 C 1 0.001863( 5) 2 0.010866( 45) 3 0.000233( 84) 0 7 C 6 0.000542( 6) 1 -0.008731( 46) 2 -0.000022( 85) 0 8 Si 7 -0.002314( 7) 6 0.008706( 47) 1 0.012350( 86) 0 9 C 8 -0.000375( 8) 7 -0.002349( 48) 6 0.000213( 87) 0 10 C 8 -0.000206( 9) 7 -0.000861( 49) 6 -0.003284( 88) 0 11 C 8 -0.000495( 10) 7 -0.001483( 50) 6 0.000904( 89) 0 12 Si 7 0.002516( 11) 6 0.017824( 51) 1 -0.053485( 90) 0 13 C 12 -0.000194( 12) 7 -0.004109( 52) 6 -0.000273( 91) 0 14 C 12 0.000137( 13) 7 -0.000377( 53) 6 0.002130( 92) 0 15 C 12 0.000582( 14) 7 0.005781( 54) 6 -0.001760( 93) 0 16 C 3 -0.000043( 15) 2 0.000025( 55) 1 -0.000133( 94) 0 17 H 1 -0.000036( 16) 2 -0.000228( 56) 3 -0.000225( 95) 0 18 H 2 -0.000012( 17) 1 -0.000035( 57) 6 -0.000050( 96) 0 19 H 4 0.000005( 18) 3 0.000032( 58) 2 -0.000035( 97) 0 20 H 5 -0.001200( 19) 4 -0.001711( 59) 3 0.000226( 98) 0 21 H 7 0.002663( 20) 6 -0.008396( 60) 1 0.017426( 99) 0 22 H 9 -0.000131( 21) 8 -0.000137( 61) 7 -0.000038( 100) 0 23 H 9 0.000213( 22) 8 -0.000893( 62) 7 0.000089( 101) 0 24 H 9 0.000050( 23) 8 0.000269( 63) 7 0.000106( 102) 0 25 H 10 -0.000071( 24) 8 0.000175( 64) 7 0.000082( 103) 0 26 H 10 0.000050( 25) 8 0.000287( 65) 7 0.000140( 104) 0 27 H 10 0.000575( 26) 8 -0.001065( 66) 7 0.000013( 105) 0 28 H 11 0.000082( 27) 8 0.000088( 67) 7 0.000167( 106) 0 29 H 11 0.000430( 28) 8 -0.001120( 68) 7 -0.000070( 107) 0 30 H 11 -0.000078( 29) 8 0.000123( 69) 7 -0.000008( 108) 0 31 H 13 0.000026( 30) 12 0.000367( 70) 7 -0.000090( 109) 0 32 H 13 0.000660( 31) 12 -0.001435( 71) 7 -0.000795( 110) 0 33 H 13 -0.000070( 32) 12 0.000567( 72) 7 -0.000190( 111) 0 34 H 14 -0.000174( 33) 12 -0.000677( 73) 7 -0.000026( 112) 0 35 H 14 0.000073( 34) 12 0.000481( 74) 7 -0.000309( 113) 0 36 H 14 -0.000273( 35) 12 0.001852( 75) 7 0.000461( 114) 0 37 H 15 0.000143( 36) 12 0.000463( 76) 7 0.000110( 115) 0 38 H 15 -0.000417( 37) 12 0.001723( 77) 7 -0.000220( 116) 0 39 H 15 0.000081( 38) 12 -0.001365( 78) 7 -0.000017( 117) 0 40 H 16 0.000003( 39) 3 0.000017( 79) 2 -0.000009( 118) 0 41 H 16 0.000005( 40) 3 -0.000008( 80) 2 -0.000013( 119) 0 42 H 16 0.000003( 41) 3 0.000050( 81) 2 0.000011( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.053484642 RMS 0.005933918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 3 out of a maximum of 130 on scan point 6 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 2 3 Maximum step size ( 0.071) exceeded in linear search. -- Step size scaled by 0.500 Quartic linear search produced a step of 1.00000. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.58321 0.00178 0.00019 0.00000 0.00019 2.58340 r2 2.53128 0.00090 -0.00070 0.00000 -0.00070 2.53058 r3 2.54644 -0.00156 -0.00032 0.00000 -0.00032 2.54612 r4 2.57074 -0.00233 -0.00004 0.00000 -0.00004 2.57070 r5 2.64542 0.00186 0.00027 0.00000 0.00027 2.64569 r6 2.87786 0.00054 0.00323 0.00000 0.00323 2.88110 r7 3.65501 -0.00231 0.00150 0.00000 0.00150 3.65651 r8 3.58594 -0.00038 0.00113 0.00000 0.00113 3.58707 r9 3.55763 -0.00021 0.00034 0.00000 0.00034 3.55798 r10 3.55751 -0.00050 -0.00087 0.00000 -0.00087 3.55664 r11 3.70534 0.00252 0.00060 0.00000 0.00060 3.70594 r12 3.55091 -0.00019 0.00006 0.00000 0.00006 3.55097 r13 3.57691 0.00014 0.00102 0.00000 0.00102 3.57793 r14 3.56113 0.00058 0.00076 0.00000 0.00076 3.56190 r15 2.82564 -0.00004 0.00002 0.00000 0.00002 2.82565 r16 2.01030 -0.00004 -0.00022 0.00000 -0.00022 2.01008 r17 2.01964 -0.00001 -0.00001 0.00000 -0.00001 2.01962 r18 2.02098 0.00000 -0.00002 0.00000 -0.00002 2.02096 r19 2.01354 -0.00120 -0.00075 0.00000 -0.00075 2.01278 r20 2.07962 0.00266 0.00140 0.00000 0.00140 2.08102 r21 2.05624 -0.00013 0.00019 0.00000 0.00019 2.05643 r22 2.05188 0.00021 -0.00041 0.00000 -0.00041 2.05147 r23 2.05690 0.00005 0.00007 0.00000 0.00007 2.05696 r24 2.05668 -0.00007 -0.00001 0.00000 -0.00001 2.05666 r25 2.05750 0.00005 0.00002 0.00000 0.00002 2.05751 r26 2.04546 0.00058 -0.00009 0.00000 -0.00009 2.04537 r27 2.05617 0.00008 -0.00015 0.00000 -0.00015 2.05602 r28 2.05455 0.00043 -0.00017 0.00000 -0.00017 2.05439 r29 2.05711 -0.00008 0.00028 0.00000 0.00028 2.05739 r30 2.05832 0.00003 0.00005 0.00000 0.00005 2.05837 r31 2.05074 0.00066 0.00006 0.00000 0.00006 2.05081 r32 2.05148 -0.00007 -0.00017 0.00000 -0.00017 2.05131 r33 2.05678 -0.00017 0.00015 0.00000 0.00015 2.05693 r34 2.05628 0.00007 -0.00015 0.00000 -0.00015 2.05613 r35 2.05422 -0.00027 0.00020 0.00000 0.00020 2.05442 r36 2.05635 0.00014 0.00009 0.00000 0.00009 2.05644 r37 2.05275 -0.00042 -0.00064 0.00000 -0.00064 2.05211 r38 2.05588 0.00008 -0.00020 0.00000 -0.00020 2.05568 r39 2.03933 0.00000 -0.00001 0.00000 -0.00001 2.03932 r40 2.03649 0.00001 -0.00001 0.00000 -0.00001 2.03648 r41 2.03961 0.00000 0.00001 0.00000 0.00001 2.03961 a1 2.12118 0.00980 -0.00028 0.00000 -0.00028 2.12089 a2 2.08194 0.00420 -0.00063 0.00000 -0.00063 2.08131 a3 2.11887 0.00045 0.00037 0.00000 0.00037 2.11924 a4 2.11668 0.01087 0.00180 0.00000 0.00180 2.11847 a5 2.15379 -0.00873 -0.00292 0.00000 -0.00292 2.15087 a6 2.06473 0.00871 0.00282 0.00000 0.00282 2.06754 a7 1.93053 -0.00235 0.00527 0.00000 0.00527 1.93581 a8 1.89667 -0.00086 -0.00073 0.00000 -0.00073 1.89594 a9 1.93079 -0.00148 -0.00158 0.00000 -0.00158 1.92921 a10 1.94365 0.01782 0.01254 0.00000 0.01254 1.95619 a11 1.97311 -0.00411 0.00155 0.00000 0.00155 1.97466 a12 1.91254 -0.00038 -0.00296 0.00000 -0.00296 1.90958 a13 1.89748 0.00578 0.00435 0.00000 0.00435 1.90184 a14 2.11482 0.00003 0.00032 0.00000 0.00032 2.11514 a15 2.05494 -0.00023 -0.00118 0.00000 -0.00118 2.05376 a16 2.12003 -0.00003 -0.00016 0.00000 -0.00016 2.11987 a17 2.03604 0.00003 0.00017 0.00000 0.00017 2.03621 a18 2.05974 -0.00171 -0.00234 0.00000 -0.00234 2.05739 a19 1.80324 -0.00840 -0.00726 0.00000 -0.00726 1.79598 a20 1.88824 -0.00014 -0.00363 0.00000 -0.00363 1.88461 a21 2.00724 -0.00089 0.00445 0.00000 0.00445 2.01168 a22 1.95735 0.00027 0.00026 0.00000 0.00026 1.95761 a23 1.89416 0.00018 -0.00048 0.00000 -0.00048 1.89368 a24 1.95424 0.00029 0.00022 0.00000 0.00022 1.95446 a25 1.99132 -0.00107 0.00036 0.00000 0.00036 1.99168 a26 1.92602 0.00009 0.00183 0.00000 0.00183 1.92785 a27 1.95355 -0.00112 -0.00003 0.00000 -0.00003 1.95352 a28 1.96581 0.00012 -0.00290 0.00000 -0.00290 1.96291 a29 1.87755 0.00037 -0.00085 0.00000 -0.00085 1.87670 a30 1.98502 -0.00144 0.00014 0.00000 0.00014 1.98516 a31 1.96854 0.00057 0.00050 0.00000 0.00050 1.96903 a32 1.89347 -0.00068 -0.00093 0.00000 -0.00093 1.89255 a33 1.96806 0.00048 0.00038 0.00000 0.00038 1.96845 a34 1.99080 0.00185 0.00300 0.00000 0.00300 1.99380 a35 1.91635 0.00046 -0.00117 0.00000 -0.00117 1.91518 a36 1.98181 0.00172 0.00371 0.00000 0.00371 1.98552 a37 1.94066 -0.00136 -0.00128 0.00000 -0.00128 1.93938 a38 1.90251 0.00002 -0.00009 0.00000 -0.00009 1.90243 a39 1.89911 -0.00001 -0.00003 0.00000 -0.00003 1.89908 a40 1.90283 0.00005 -0.00006 0.00000 -0.00006 1.90277 d1 -0.00510 0.00051 0.00121 0.00000 0.00121 -0.00390 d2 0.00930 0.00069 -0.00096 0.00000 -0.00096 0.00834 d3 -0.02141 0.00023 -0.00008 0.00000 -0.00008 -0.02149 d4 3.05864 -0.00002 -0.00439 0.00000 -0.00439 3.05425 d6 5.44919 0.00021 -0.00362 0.00000 -0.00362 5.44557 d7 3.44291 -0.00328 -0.00030 0.00000 -0.00030 3.44261 d8 1.29924 0.00090 -0.00133 0.00000 -0.00133 1.29791 d10 3.45762 -0.00027 0.00336 0.00000 0.00336 3.46098 d11 1.38343 0.00213 0.00749 0.00000 0.00749 1.39092 d12 5.55281 -0.00176 0.00228 0.00000 0.00228 5.55509 d13 3.13925 -0.00013 0.00032 0.00000 0.00032 3.13958 d14 3.14598 -0.00023 0.00166 0.00000 0.00166 3.14764 d15 3.12962 -0.00005 -0.00020 0.00000 -0.00020 3.12942 d16 3.16059 -0.00004 -0.00124 0.00000 -0.00124 3.15935 d17 3.16629 0.00023 -0.00358 0.00000 -0.00358 3.16271 d18 4.32649 0.01743 0.05277 0.00000 0.05277 4.37926 d19 3.64780 -0.00004 0.00593 0.00000 0.00593 3.65373 d20 1.57559 0.00009 0.00677 0.00000 0.00677 1.58237 d21 5.69903 0.00011 0.00279 0.00000 0.00279 5.70182 d22 2.85962 0.00008 0.00234 0.00000 0.00234 2.86196 d23 0.80559 0.00014 0.00260 0.00000 0.00260 0.80820 d24 4.94238 0.00001 0.00212 0.00000 0.00212 4.94450 d25 3.13515 0.00017 0.00252 0.00000 0.00252 3.13767 d26 1.05283 -0.00007 0.00069 0.00000 0.00069 1.05352 d27 5.22488 -0.00001 0.00281 0.00000 0.00281 5.22769 d28 3.09054 -0.00009 0.00202 0.00000 0.00202 3.09256 d29 1.02490 -0.00079 0.00245 0.00000 0.00245 1.02734 d30 5.14724 -0.00019 0.00158 0.00000 0.00158 5.14882 d31 2.72788 -0.00003 0.00324 0.00000 0.00324 2.73112 d32 0.66756 -0.00031 0.00347 0.00000 0.00347 0.67102 d33 4.79067 0.00046 0.00367 0.00000 0.00367 4.79434 d34 3.19886 0.00011 -0.00022 0.00000 -0.00022 3.19864 d35 1.10580 -0.00022 -0.00163 0.00000 -0.00163 1.10416 d36 5.26636 -0.00002 -0.00186 0.00000 -0.00186 5.26450 d37 2.15497 -0.00001 0.00354 0.00000 0.00354 2.15851 d38 6.35267 -0.00001 0.00361 0.00000 0.00361 6.35628 d39 4.26398 0.00001 0.00347 0.00000 0.00347 4.26746 d5 6.27508 0.01235 0.03907 0.00000 0.03907 6.31415 d9 2.61799 -0.05348 0.00000 0.00000 0.00000 2.61799 Item Value Threshold Converged? Maximum Force 0.017824 0.002500 NO RMS Force 0.003387 0.001667 NO Maximum Displacement 0.052769 0.010000 NO RMS Displacement 0.006482 0.006667 YES Predicted change in Energy=-1.434697D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.367079( 1) 3 3 N 2 1.339123( 2) 1 121.518( 42) 4 4 C 3 1.347351( 3) 2 119.250( 43) 1 -0.223( 82) 0 5 5 C 4 1.360356( 4) 3 121.424( 44) 2 0.478( 83) 0 6 6 C 1 1.400037( 5) 2 121.380( 45) 3 -1.231( 84) 0 7 7 C 6 1.524610( 6) 1 123.236( 46) 2 174.996( 85) 0 8 8 Si 7 1.934944( 7) 6 118.462( 47) 1 361.774( 86) 0 9 9 C 8 1.898198( 8) 7 110.913( 48) 6 312.008( 87) 0 10 10 C 8 1.882800( 9) 7 108.629( 49) 6 197.247( 88) 0 11 11 C 8 1.882095( 10) 7 110.536( 50) 6 74.365( 89) 0 12 12 Si 7 1.961101( 11) 6 112.082( 51) 1 150.000( 90) 0 13 13 C 12 1.879093( 12) 7 113.140( 52) 6 198.300( 91) 0 14 14 C 12 1.893362( 13) 7 109.411( 53) 6 79.694( 92) 0 15 15 C 12 1.884874( 14) 7 108.967( 54) 6 318.283( 93) 0 16 16 C 3 1.495272( 15) 2 121.189( 55) 1 179.885( 94) 0 17 17 H 1 1.063688( 16) 2 117.672( 56) 3 180.346( 95) 0 18 18 H 2 1.068739( 17) 1 121.459( 57) 6 179.303( 96) 0 19 19 H 4 1.069444( 18) 3 116.666( 58) 2 181.017( 97) 0 20 20 H 5 1.065120( 19) 4 117.880( 59) 3 181.210( 98) 0 21 21 H 7 1.101227( 20) 6 102.902( 60) 1 250.913( 99) 0 22 22 H 9 1.088217( 21) 8 107.980( 61) 7 209.343(100) 0 23 23 H 9 1.085590( 22) 8 115.261( 62) 7 90.663(101) 0 24 24 H 9 1.088497( 23) 8 112.163( 63) 7 326.690(102) 0 25 25 H 10 1.088338( 24) 8 108.500( 64) 7 163.978(103) 0 26 26 H 10 1.088789( 25) 8 111.982( 65) 7 46.306(104) 0 27 27 H 10 1.082363( 26) 8 114.115( 66) 7 283.299(105) 0 28 28 H 11 1.087999( 27) 8 110.458( 67) 7 179.775(106) 0 29 29 H 11 1.087134( 28) 8 111.928( 68) 7 60.362(107) 0 30 30 H 11 1.088724( 29) 8 112.466( 69) 7 299.524(108) 0 31 31 H 13 1.089240( 30) 12 107.527( 70) 7 177.190(109) 0 32 32 H 13 1.085241( 31) 12 113.741( 71) 7 58.862(110) 0 33 33 H 13 1.085504( 32) 12 112.817( 72) 7 295.005(111) 0 34 34 H 14 1.088479( 33) 12 108.435( 73) 7 156.482(112) 0 35 35 H 14 1.088058( 34) 12 112.784( 74) 7 38.447(113) 0 36 36 H 14 1.087150( 35) 12 114.236( 75) 7 274.695(114) 0 37 37 H 15 1.088219( 36) 12 109.732( 76) 7 183.269(115) 0 38 38 H 15 1.085930( 37) 12 113.762( 77) 7 63.264(116) 0 39 39 H 15 1.087822( 38) 12 111.118( 78) 7 301.634(117) 0 40 40 H 16 1.079161( 39) 3 109.001( 79) 2 123.673(118) 0 41 41 H 16 1.077659( 40) 3 108.809( 80) 2 364.188(119) 0 42 42 H 16 1.079317( 41) 3 109.021( 81) 2 244.507(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.367079 3 7 0 1.141567 0.000000 2.067134 4 6 0 2.317336 -0.004579 1.409183 5 6 0 2.369412 0.000478 0.049833 6 6 0 1.194986 0.025687 -0.729008 7 6 0 1.249283 -0.084412 -2.248668 8 14 0 -0.416779 -0.216354 -3.223776 9 6 0 -1.554829 -1.522069 -2.447177 10 6 0 -0.051298 -0.861559 -4.954403 11 6 0 -1.287175 1.451676 -3.272433 12 14 0 2.784092 0.875411 -3.003001 13 6 0 2.602302 1.231952 -4.838981 14 6 0 4.343322 -0.181360 -2.811027 15 6 0 2.974843 2.524168 -2.109712 16 6 0 1.132961 0.002577 3.562378 17 1 0 -0.942007 0.005696 -0.493986 18 1 0 -0.911607 -0.008499 1.924847 19 1 0 3.202766 -0.021357 2.008719 20 1 0 3.328931 -0.023441 -0.411937 21 1 0 1.675829 -1.087179 -2.407466 22 1 0 -2.177819 -1.937179 -3.236977 23 1 0 -2.234077 -1.150830 -1.686053 24 1 0 -0.995506 -2.352308 -2.019759 25 1 0 -0.983637 -1.204010 -5.399319 26 1 0 0.622446 -1.716672 -4.936712 27 1 0 0.367525 -0.120773 -5.623233 28 1 0 -2.221809 1.376953 -3.824354 29 1 0 -0.683072 2.210678 -3.763185 30 1 0 -1.528782 1.824042 -2.278306 31 1 0 3.473972 1.806639 -5.149416 32 1 0 1.726908 1.824575 -5.084402 33 1 0 2.583716 0.330268 -5.443083 34 1 0 5.065596 0.131021 -3.563041 35 1 0 4.157204 -1.240725 -2.975269 36 1 0 4.839965 -0.073560 -1.849975 37 1 0 3.787659 3.092665 -2.557331 38 1 0 3.198156 2.425274 -1.051603 39 1 0 2.073267 3.125985 -2.200984 40 1 0 1.695782 -0.846563 3.918445 41 1 0 0.113515 -0.070265 3.904097 42 1 0 1.571071 0.923764 3.915081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367079 0.000000 3 N 2.361401 1.339123 0.000000 4 C 2.712170 2.317723 1.347351 0.000000 5 C 2.369936 2.710950 2.361590 1.360356 0.000000 6 C 1.400037 2.412930 2.796770 2.415046 1.409434 7 C 2.573780 3.826416 4.317971 3.811428 2.558320 8 Si 3.257798 4.614809 5.519871 5.383729 4.304229 9 C 3.274578 4.391211 5.474143 5.671680 4.894167 10 C 5.029018 6.380129 7.174064 6.843980 5.625417 11 C 3.804340 5.028842 6.042940 6.085286 5.149180 12 Si 4.187545 5.255008 5.400972 4.523230 3.202696 13 C 5.630757 6.841408 7.165604 6.375717 5.046907 14 C 5.176796 6.029420 5.837858 4.684660 3.480504 15 C 4.435313 5.225820 5.213288 4.382864 3.376269 16 C 3.738201 2.470415 1.495272 2.457447 3.723814 17 H 1.063688 2.085899 3.301613 3.774318 3.355780 18 H 2.129820 1.068739 2.058115 3.269862 3.779000 19 H 3.780624 3.266476 2.062137 1.069444 2.128894 20 H 3.354403 3.774550 3.306191 2.083304 1.065120 21 H 3.128299 4.270544 4.635670 4.018751 2.775314 22 H 4.355867 5.449118 6.550158 6.747456 5.935903 23 H 3.026265 3.954380 5.177430 5.622253 5.052812 24 H 3.256349 4.242058 5.177173 5.314545 4.597986 25 H 5.618703 6.942717 7.855829 7.660989 6.510529 26 H 5.263604 6.562940 7.229821 6.787805 5.555729 27 H 5.636525 7.001008 7.730166 7.298640 6.017136 28 H 4.632291 5.812350 6.922277 7.064161 6.163060 29 H 4.417606 5.627903 6.496847 6.376771 5.361133 30 H 3.294690 4.353520 5.416709 5.633299 4.893009 31 H 6.469074 7.602443 7.796323 6.901705 5.613774 32 H 5.671192 6.923358 7.403793 6.772079 5.486393 33 H 6.034221 7.291294 7.654556 6.865612 5.506979 34 H 6.194570 7.069902 6.863967 5.682811 4.509913 35 H 5.260605 6.138218 6.004939 4.912900 3.726664 36 H 5.181995 5.812065 5.387699 4.121956 3.117432 37 H 5.518232 6.269923 6.160524 5.242900 4.286065 38 H 4.149220 4.686169 4.453991 3.568683 2.789196 39 H 4.349086 5.176996 5.371841 4.784695 3.862988 40 H 4.352764 3.178335 2.109781 2.718761 4.017140 41 H 3.906379 2.540529 2.106244 3.329526 4.466478 42 H 4.318502 3.132718 2.110147 2.774573 4.053387 6 7 8 9 10 6 C 0.000000 7 C 1.524610 0.000000 8 Si 2.979973 1.934944 0.000000 9 C 3.592929 3.157422 1.898198 0.000000 10 C 4.493817 3.101043 1.882800 2.997176 0.000000 11 C 3.829305 3.137082 1.882095 3.097717 3.115682 12 Si 2.901436 1.961101 3.389140 4.988296 3.855447 13 C 4.508602 3.205182 3.717705 5.530561 3.381967 14 C 3.780171 3.146224 4.778091 6.059545 4.936539 15 C 3.364021 3.130743 4.500522 6.083079 5.358446 16 C 4.291897 5.812862 6.964303 6.757479 8.642035 17 H 2.149971 2.808698 2.788714 2.554324 4.630423 18 H 3.388488 4.700365 5.176521 4.671105 6.985121 19 H 3.395370 4.684593 6.365386 6.688935 7.731749 20 H 2.157931 2.775290 4.687643 5.499018 5.723844 21 H 2.070484 1.101227 2.409089 3.260040 3.085573 22 H 4.638811 4.019270 2.462250 1.088217 2.937448 23 H 3.749480 3.686134 2.557422 1.085590 3.940852 24 H 3.481257 3.199192 2.519301 1.088497 3.424324 25 H 5.298147 4.020701 2.455561 3.023668 1.088338 26 H 4.590032 3.206677 2.503017 3.313032 1.088789 27 H 4.965842 3.488052 2.526195 3.968174 1.082363 28 H 4.804329 4.082506 2.481422 3.278080 3.316484 29 H 4.184198 3.360832 2.500471 4.052806 3.355112 30 H 3.612938 3.370567 2.508721 3.350471 4.069019 31 H 5.282573 4.115781 4.789419 6.608422 4.425476 32 H 4.742192 3.451628 3.496099 5.378176 3.224008 33 H 4.923804 3.486683 3.771882 5.434534 2.933012 34 H 4.798381 4.042058 5.503836 6.914325 5.394785 35 H 3.927368 3.212633 4.693870 5.743288 4.666072 36 H 3.814745 3.612764 5.435170 6.583937 5.846612 37 H 4.412604 4.078289 5.391759 7.060460 6.009945 38 H 3.142415 3.395526 4.976373 6.334036 6.049303 39 H 3.542589 3.314796 4.291581 5.901534 5.291087 40 H 4.755043 6.230050 7.474717 7.179410 9.043227 41 H 4.758619 6.256732 7.149065 6.725309 8.895298 42 H 4.745055 6.253940 7.497646 7.498778 9.191692 11 12 13 14 15 11 C 0.000000 12 Si 4.120666 0.000000 13 C 4.198854 1.879093 0.000000 14 C 5.880663 1.893362 3.023442 0.000000 15 C 4.546092 1.884874 3.042617 3.111986 0.000000 16 C 7.394025 6.825854 8.617028 7.138666 6.474841 17 H 3.151153 4.575519 5.739757 5.773940 4.928995 18 H 5.411551 6.222795 7.722411 7.076204 6.147891 19 H 7.086604 5.108504 6.987298 4.955443 4.846970 20 H 5.627330 2.796140 4.658618 2.609514 3.081903 21 H 3.996667 2.331238 3.485540 2.845854 3.849405 22 H 3.504118 5.708413 5.954777 6.766803 6.908276 23 H 3.191593 5.569742 6.245732 6.742968 6.388892 24 H 4.015540 5.066586 5.808541 5.817405 6.289020 25 H 3.415911 4.925659 4.371138 6.010122 6.355343 26 H 4.056465 3.889839 3.552994 4.551994 5.613415 27 H 3.276719 3.701054 2.727480 4.870230 5.112597 28 H 1.087999 5.097569 4.931788 6.823205 5.591180 29 H 1.087134 3.792367 3.592899 5.647397 4.026486 30 H 1.088724 4.475039 4.896273 6.227925 4.560838 31 H 5.130067 2.439307 1.089240 3.189980 3.162875 32 H 3.536520 2.520075 1.085241 4.004702 3.300841 33 H 4.577453 2.508253 1.085504 3.207132 4.009680 34 H 6.495097 2.464350 2.984609 1.088479 3.494362 35 H 6.081002 2.522744 3.464863 1.088058 4.039998 36 H 6.472370 2.540989 3.955459 1.087150 3.208478 37 H 5.381278 2.474264 3.173839 3.330520 1.088219 38 H 5.098840 2.526159 4.015382 3.346868 1.085930 39 H 3.904341 2.492707 3.290330 4.057566 1.087822 40 H 8.117183 7.214986 9.046243 7.262076 7.023995 41 H 7.468656 7.465541 9.183205 7.937034 7.147321 42 H 7.752975 7.023789 8.819978 7.358478 6.389836 16 17 18 19 20 16 C 0.000000 17 H 4.556270 0.000000 18 H 2.619521 2.419066 0.000000 19 H 2.588150 4.841839 4.115247 0.000000 20 H 4.540720 4.271826 4.841791 2.423942 0.000000 21 H 6.092726 3.421820 5.160166 4.792723 2.801146 22 H 7.807378 3.581339 5.653983 7.754895 6.478236 23 H 6.341397 2.104286 4.011539 6.669805 5.817339 24 H 6.421535 2.809097 4.589161 6.267970 5.168120 25 H 9.286973 5.052466 7.421445 8.590906 6.698206 26 H 8.686253 5.015165 7.235480 7.600734 5.537661 27 H 9.218274 5.295285 7.656519 8.142184 5.994749 28 H 8.228439 3.822249 6.057179 8.087399 6.664563 29 H 7.863687 3.951791 6.109884 7.307297 5.684920 30 H 6.672047 2.614285 4.626619 6.646174 5.522128 31 H 9.199475 6.664630 8.518992 7.392835 5.080742 32 H 8.856594 5.612784 7.710478 7.476495 5.273857 33 H 9.127454 6.085198 8.162012 7.485734 5.098322 34 H 8.139639 6.747304 8.115623 5.876893 3.601295 35 H 7.309766 5.806228 7.156979 5.218998 2.956094 36 H 6.560582 5.939376 6.879977 4.191976 2.086549 37 H 7.351660 6.013029 7.196543 5.557701 3.810940 38 H 5.605650 4.827654 5.627846 3.918111 2.534261 39 H 6.622402 4.662824 5.979711 5.376163 3.833571 40 H 1.079161 5.210934 3.387516 2.568855 4.700735 41 H 1.077659 4.523609 2.229825 3.624683 5.382308 42 H 1.079317 5.157353 3.315695 2.681398 4.765537 21 22 23 24 25 21 H 0.000000 22 H 4.032518 0.000000 23 H 3.976413 1.739792 0.000000 24 H 2.981090 1.746945 1.757546 0.000000 25 H 4.004697 2.576690 3.918517 3.569335 0.000000 26 H 2.811222 3.283170 4.364251 3.395646 1.748236 27 H 3.603715 3.933487 4.830190 4.452260 1.746189 28 H 4.824013 3.366068 3.310917 4.320621 3.267255 29 H 4.275307 4.440256 4.244977 4.894689 3.798337 30 H 4.331447 3.935363 3.114172 4.218190 4.382580 31 H 4.373305 7.043887 7.302283 6.860599 5.384862 32 H 3.955617 5.728059 6.007596 5.852343 4.076586 33 H 3.471079 5.716681 6.286498 5.632600 3.883546 34 H 3.782841 7.539949 7.645355 6.729457 6.461226 35 H 2.550136 6.378562 6.520631 5.357147 5.683802 36 H 3.368972 7.392303 7.157475 6.266916 6.913038 37 H 4.685444 7.832508 7.418064 7.267419 7.021651 38 H 4.061178 7.260025 6.534539 6.430351 7.040009 39 H 4.236903 6.691834 6.091758 6.281871 6.190546 40 H 6.330517 8.209403 6.851771 6.691231 9.701947 41 H 6.581092 7.728552 6.158618 6.444355 9.436242 42 H 6.635470 8.566861 7.082075 7.248606 9.889995 26 27 28 29 30 26 H 0.000000 27 H 1.755901 0.000000 28 H 4.347141 3.490530 0.000000 29 H 4.301816 3.162150 1.751157 0.000000 30 H 4.922557 4.308924 1.752267 1.752022 0.000000 31 H 4.537639 3.686386 5.863646 4.400671 5.768113 32 H 3.712422 2.433648 4.168986 2.775372 4.298103 33 H 2.879749 2.268788 5.177731 4.126730 5.399983 34 H 5.004251 5.136114 7.397763 6.116553 6.928398 35 H 4.070418 4.756856 6.947301 5.996771 6.496845 36 H 5.478616 5.851703 7.474678 6.275512 6.659226 37 H 6.229748 5.605646 6.376733 4.713749 5.472825 38 H 6.235710 5.949339 6.177633 4.739479 4.920389 39 H 5.748080 5.016252 4.913463 3.297827 3.830899 40 H 8.962308 9.660987 8.957817 8.603087 7.478614 41 H 9.007196 9.530850 8.202264 8.038935 6.671405 42 H 9.285798 9.670523 8.630769 8.105127 6.984099 31 32 33 34 35 31 H 0.000000 32 H 1.748366 0.000000 33 H 1.748848 1.759468 0.000000 34 H 2.803132 4.040978 3.119933 0.000000 35 H 3.805279 4.444193 3.321745 1.747095 0.000000 36 H 4.035764 4.873967 4.261943 1.739931 1.759183 37 H 2.910527 3.498691 4.172276 3.378744 4.369154 38 H 4.153415 4.334614 4.904252 3.880497 4.249684 39 H 3.520782 3.182410 4.311357 4.447364 4.900048 40 H 9.613924 9.390804 9.476896 8.263411 7.330569 41 H 9.837761 9.326659 9.676368 8.962242 8.065176 42 H 9.304064 9.045796 9.431486 8.292313 7.671376 36 37 38 39 40 36 H 0.000000 37 H 3.410671 0.000000 38 H 3.094690 1.749326 0.000000 39 H 4.244398 1.751353 1.754266 0.000000 40 H 6.614989 7.863150 6.137053 7.305549 0.000000 41 H 7.446387 8.077965 6.348361 7.164403 1.762502 42 H 6.701954 7.177013 5.437820 6.519834 1.774716 41 42 41 H 0.000000 42 H 1.764281 0.000000 Interatomic angles: C1-C2-N3=121.5183 C2-N3-C4=119.2505 N3-C4-C5=121.4236 C2-C1-C6=121.3796 C1-C6-C7=123.2359 C6-C7-Si8=118.4616 C7-Si8-C9=110.9135 C7-Si8-C10=108.6292 C9-Si8-C10=104.8753 C7-Si8-C11=110.5358 C9-Si8-C11=110.0565 C10-Si8-C11=111.6981 C6-C7-Si12=112.0816 Si8-C7-Si12=120.8908 C7-Si12-C13=113.1396 C7-Si12-C14=109.4107 C13-Si12-C14=106.5374 C7-Si12-C15=108.9673 C13-Si12-C15=107.8707 C14-Si12-C15=110.9058 C2-N3-C16=121.1885 C4-N3-C16=119.5609 C2-C1-H17=117.672 C6-C1-H17=120.9292 C1-C2-H18=121.4593 N3-C2-H18=117.0203 N3-C4-H19=116.6663 C5-C4-H19=121.9079 C4-C5-H20=117.8798 C6-C7-H21=102.902 Si8-C7-H21=101.4639 Si12-C7-H21= 94.9947 Si8-C9-H22=107.9804 Si8-C9-H23=115.261 H22-C9-H23=106.3257 Si8-C9-H24=112.1629 H22-C9-H24=106.7507 H23-C9-H24=107.881 Si8-C10-H25=108.4996 Si8-C10-H26=111.9824 H25-C10-H26=106.8354 Si8-C10-H27=114.1149 H25-C10-H27=107.1113 H26-C10-H27=107.946 Si8-C11-H28=110.4579 Si8-C11-H29=111.9284 H28-C11-H29=107.236 Si8-C11-H30=112.4664 H28-C11-H30=107.221 H29-C11-H30=107.261 Si12-C13-H31=107.5267 Si12-C13-H32=113.7411 H31-C13-H32=107.0348 Si12-C13-H33=112.8174 H31-C13-H33=107.0588 H32-C13-H33=108.2967 Si12-C14-H34=108.4349 Si12-C14-H35=112.7837 H34-C14-H35=106.7764 Si12-C14-H36=114.2361 H34-C14-H36=106.2099 H35-C14-H36=107.9465 Si12-C15-H37=109.7318 Si12-C15-H38=113.7617 H37-C15-H38=107.1437 Si12-C15-H39=111.1181 H37-C15-H39=107.1885 H38-C15-H39=107.612 N3-C16-H40=109.001 N3-C16-H41=108.8091 H40-C16-H41=109.6062 N3-C16-H42=109.0208 H40-C16-H42=110.6128 H41-C16-H42=109.7585 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.611210 -1.192157 0.213326 2 6 0 2.976050 -1.190841 0.291511 3 7 0 3.692804 -0.097458 0.001634 4 6 0 3.054563 1.026031 -0.380169 5 6 0 1.697974 1.076033 -0.468129 6 6 0 0.900662 -0.041582 -0.149172 7 6 0 -0.609603 -0.022937 -0.356988 8 14 0 -1.601899 -1.656820 -0.057349 9 6 0 -0.772519 -3.123318 -0.931803 10 6 0 -3.288479 -1.495383 -0.878521 11 6 0 -1.755862 -2.007247 1.785414 12 14 0 -1.391520 1.723251 0.073534 13 6 0 -3.246953 1.650664 0.361787 14 6 0 -1.117340 2.910080 -1.375976 15 6 0 -0.587430 2.383884 1.645079 16 6 0 5.185325 -0.103510 0.092099 17 1 0 1.102993 -2.092675 0.462758 18 1 0 3.519122 -2.065355 0.578744 19 1 0 3.667882 1.869287 -0.617803 20 1 0 1.253276 1.987119 -0.794697 21 1 0 -0.706299 0.094978 -1.447606 22 1 0 -1.547925 -3.840546 -1.193615 23 1 0 -0.043686 -3.665317 -0.337207 24 1 0 -0.291376 -2.827810 -1.862395 25 1 0 -3.728399 -2.487360 -0.961772 26 1 0 -3.213235 -1.097946 -1.889384 27 1 0 -3.990427 -0.880731 -0.329903 28 1 0 -2.317378 -2.924037 1.952552 29 1 0 -2.278128 -1.209800 2.308078 30 1 0 -0.787627 -2.129786 2.267935 31 1 0 -3.574874 2.651056 0.641301 32 1 0 -3.538264 0.984017 1.167063 33 1 0 -3.800744 1.371325 -0.529058 34 1 0 -1.874020 3.691128 -1.329205 35 1 0 -1.225934 2.425166 -2.343930 36 1 0 -0.156029 3.417592 -1.361525 37 1 0 -1.052889 3.326017 1.927842 38 1 0 0.477880 2.570036 1.546552 39 1 0 -0.725759 1.694985 2.475524 40 1 0 5.596328 0.189807 -0.861646 41 1 0 5.514555 -1.100078 0.336654 42 1 0 5.493613 0.582801 0.865960 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5431105 0.3051769 0.2261129 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1414.8951789655 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65612890 A.U. after 12 cycles Convg = 0.6915D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001589323 0.010596213 -0.001188449 2 6 -0.000198340 -0.000212705 -0.000666598 3 7 0.000505095 -0.000069026 0.000311396 4 6 -0.000189108 -0.000286055 0.000151885 5 6 0.000401935 0.001034924 -0.000378221 6 6 -0.001746945 -0.011919660 0.000740058 7 6 0.011817339 -0.008661932 0.001083092 8 14 0.000683785 0.003107762 -0.001166000 9 6 0.000871864 -0.000865340 -0.000325587 10 6 -0.000155658 0.000186723 -0.000104193 11 6 -0.000029856 -0.000186853 0.000567217 12 14 -0.006880804 0.010450326 -0.002317092 13 6 0.000342868 -0.000699721 -0.000138721 14 6 0.000022220 0.000773759 0.000383529 15 6 0.001488930 -0.000218759 0.000090565 16 6 0.000049144 0.000063871 -0.000037318 17 1 -0.000020648 -0.000297908 0.000109323 18 1 0.000005195 0.000040678 -0.000001189 19 1 0.000010196 0.000038112 -0.000008518 20 1 -0.000044793 -0.000187641 0.000338089 21 1 -0.004151907 -0.004091230 0.002323571 22 1 0.000052196 0.000053390 0.000174836 23 1 -0.000037840 0.000781763 0.000166046 24 1 -0.000053659 -0.000065924 0.000122519 25 1 0.000055346 -0.000002845 0.000048843 26 1 0.000003264 -0.000087366 -0.000087528 27 1 -0.000276076 0.000222364 0.000159228 28 1 -0.000092817 -0.000000213 0.000039245 29 1 0.000548427 0.000066040 -0.000268128 30 1 -0.000056921 -0.000011350 -0.000132089 31 1 -0.000076861 0.000109142 -0.000017964 32 1 -0.000671860 0.000068616 0.000306231 33 1 0.000309763 0.000397516 -0.000022908 34 1 -0.000199931 0.000072817 0.000038838 35 1 -0.000155794 -0.000049492 0.000037561 36 1 -0.000014893 -0.000582634 -0.000041401 37 1 -0.000025394 0.000161336 0.000018502 38 1 -0.000078021 0.000482767 0.000054030 39 1 -0.000398290 -0.000213905 -0.000381532 40 1 -0.000005313 -0.000001114 0.000003061 41 1 -0.000009107 0.000008397 -0.000005209 42 1 -0.000007407 -0.000004843 0.000020980 ------------------------------------------------------------------- Cartesian Forces: Max 0.011919660 RMS 0.002360426 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000272( 1) 3 N 2 0.000813( 2) 1 0.001795( 42) 4 C 3 0.000103( 3) 2 0.001911( 43) 1 0.002894( 82) 0 5 C 4 0.000057( 4) 3 0.001476( 44) 2 0.001876( 83) 0 6 C 1 0.000032( 5) 2 0.000248( 45) 3 0.002933( 84) 0 7 C 6 -0.000594( 6) 1 -0.002218( 46) 2 0.001209( 85) 0 8 Si 7 -0.001114( 7) 6 0.001504( 47) 1 0.010291( 86) 0 9 C 8 -0.000377( 8) 7 -0.002360( 48) 6 0.000539( 87) 0 10 C 8 -0.000197( 9) 7 0.001590( 49) 6 -0.001650( 88) 0 11 C 8 -0.000293( 10) 7 -0.001514( 50) 6 0.000607( 89) 0 12 Si 7 0.001067( 11) 6 0.003969( 51) 1 -0.042434( 90) 0 13 C 12 -0.000138( 12) 7 -0.000873( 52) 6 0.000305( 91) 0 14 C 12 -0.000364( 13) 7 -0.001023( 53) 6 -0.000118( 92) 0 15 C 12 0.000181( 14) 7 0.002976( 54) 6 -0.000682( 93) 0 16 C 3 -0.000019( 15) 2 0.000032( 55) 1 -0.000144( 94) 0 17 H 1 -0.000034( 16) 2 -0.000212( 56) 3 -0.000531( 95) 0 18 H 2 -0.000005( 17) 1 0.000004( 57) 6 -0.000070( 96) 0 19 H 4 0.000003( 18) 3 0.000026( 58) 2 -0.000069( 97) 0 20 H 5 -0.000183( 19) 4 -0.000580( 59) 3 0.000333( 98) 0 21 H 7 0.001782( 20) 6 -0.005479( 60) 1 0.010974( 99) 0 22 H 9 -0.000177( 21) 8 0.000126( 61) 7 -0.000063( 100) 0 23 H 9 0.000407( 22) 8 -0.001409( 62) 7 0.000095( 101) 0 24 H 9 0.000071( 23) 8 0.000224( 63) 7 0.000139( 102) 0 25 H 10 -0.000066( 24) 8 -0.000026( 64) 7 -0.000058( 103) 0 26 H 10 0.000069( 25) 8 0.000189( 65) 7 0.000087( 104) 0 27 H 10 -0.000053( 26) 8 -0.000570( 66) 7 -0.000496( 105) 0 28 H 11 0.000060( 27) 8 0.000046( 67) 7 0.000150( 106) 0 29 H 11 0.000472( 28) 8 -0.000807( 68) 7 -0.000012( 107) 0 30 H 11 -0.000112( 29) 8 0.000139( 69) 7 -0.000116( 108) 0 31 H 13 0.000001( 30) 12 0.000098( 70) 7 -0.000247( 109) 0 32 H 13 0.000510( 31) 12 -0.000956( 71) 7 -0.000505( 110) 0 33 H 13 -0.000323( 32) 12 0.000430( 72) 7 -0.000617( 111) 0 34 H 14 -0.000139( 33) 12 -0.000342( 73) 7 -0.000003( 112) 0 35 H 14 0.000069( 34) 12 -0.000276( 74) 7 -0.000139( 113) 0 36 H 14 -0.000101( 35) 12 0.000789( 75) 7 0.000803( 114) 0 37 H 15 0.000058( 36) 12 0.000279( 76) 7 0.000140( 115) 0 38 H 15 -0.000007( 37) 12 0.000993( 77) 7 -0.000165( 116) 0 39 H 15 0.000244( 38) 12 -0.001093( 78) 7 -0.000169( 117) 0 40 H 16 -0.000001( 39) 3 0.000007( 79) 2 -0.000010( 118) 0 41 H 16 0.000006( 40) 3 -0.000015( 80) 2 -0.000017( 119) 0 42 H 16 0.000000( 41) 3 0.000046( 81) 2 0.000009( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.042434345 RMS 0.004236693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 4 out of a maximum of 130 on scan point 6 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 3 4 Maximum step size ( 0.071) exceeded in linear search. -- Step size scaled by 0.677 Quartic linear search produced a step of 1.00000. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.58340 -0.00027 0.00019 0.00000 0.00019 2.58360 r2 2.53058 0.00081 -0.00070 0.00000 -0.00070 2.52988 r3 2.54612 0.00010 -0.00032 0.00000 -0.00032 2.54581 r4 2.57070 0.00006 -0.00004 0.00000 -0.00004 2.57066 r5 2.64569 0.00003 0.00027 0.00000 0.00027 2.64595 r6 2.88110 -0.00059 0.00323 0.00000 0.00323 2.88433 r7 3.65651 -0.00111 0.00150 0.00000 0.00150 3.65802 r8 3.58707 -0.00038 0.00113 0.00000 0.00113 3.58820 r9 3.55798 -0.00020 0.00034 0.00000 0.00034 3.55832 r10 3.55664 -0.00029 -0.00087 0.00000 -0.00087 3.55578 r11 3.70594 0.00107 0.00060 0.00000 0.00060 3.70654 r12 3.55097 -0.00014 0.00006 0.00000 0.00006 3.55103 r13 3.57793 -0.00036 0.00102 0.00000 0.00102 3.57896 r14 3.56190 0.00018 0.00076 0.00000 0.00076 3.56266 r15 2.82565 -0.00002 0.00002 0.00000 0.00002 2.82567 r16 2.01008 -0.00003 -0.00022 0.00000 -0.00022 2.00986 r17 2.01962 -0.00001 -0.00001 0.00000 -0.00001 2.01961 r18 2.02096 0.00000 -0.00002 0.00000 -0.00002 2.02094 r19 2.01278 -0.00018 -0.00075 0.00000 -0.00075 2.01203 r20 2.08102 0.00178 0.00140 0.00000 0.00140 2.08242 r21 2.05643 -0.00018 0.00019 0.00000 0.00019 2.05662 r22 2.05147 0.00041 -0.00041 0.00000 -0.00041 2.05105 r23 2.05696 0.00007 0.00007 0.00000 0.00007 2.05703 r24 2.05666 -0.00007 -0.00001 0.00000 -0.00001 2.05665 r25 2.05751 0.00007 0.00002 0.00000 0.00002 2.05753 r26 2.04537 -0.00005 -0.00009 0.00000 -0.00009 2.04528 r27 2.05602 0.00006 -0.00015 0.00000 -0.00015 2.05587 r28 2.05439 0.00047 -0.00017 0.00000 -0.00017 2.05422 r29 2.05739 -0.00011 0.00028 0.00000 0.00028 2.05767 r30 2.05837 0.00000 0.00005 0.00000 0.00005 2.05841 r31 2.05081 0.00051 0.00006 0.00000 0.00006 2.05087 r32 2.05131 -0.00032 -0.00017 0.00000 -0.00017 2.05113 r33 2.05693 -0.00014 0.00015 0.00000 0.00015 2.05708 r34 2.05613 0.00007 -0.00015 0.00000 -0.00015 2.05599 r35 2.05442 -0.00010 0.00020 0.00000 0.00020 2.05462 r36 2.05644 0.00006 0.00009 0.00000 0.00009 2.05652 r37 2.05211 -0.00001 -0.00064 0.00000 -0.00064 2.05147 r38 2.05568 0.00024 -0.00020 0.00000 -0.00020 2.05549 r39 2.03932 0.00000 -0.00001 0.00000 -0.00001 2.03930 r40 2.03648 0.00001 -0.00001 0.00000 -0.00001 2.03647 r41 2.03961 0.00000 0.00001 0.00000 0.00001 2.03962 a1 2.12089 0.00180 -0.00028 0.00000 -0.00028 2.12061 a2 2.08131 0.00191 -0.00063 0.00000 -0.00063 2.08069 a3 2.11924 0.00148 0.00037 0.00000 0.00037 2.11961 a4 2.11847 0.00025 0.00180 0.00000 0.00180 2.12027 a5 2.15087 -0.00222 -0.00292 0.00000 -0.00292 2.14795 a6 2.06754 0.00150 0.00282 0.00000 0.00282 2.07036 a7 1.93581 -0.00236 0.00527 0.00000 0.00527 1.94108 a8 1.89594 0.00159 -0.00073 0.00000 -0.00073 1.89520 a9 1.92921 -0.00151 -0.00158 0.00000 -0.00158 1.92763 a10 1.95619 0.00397 0.01254 0.00000 0.01254 1.96873 a11 1.97466 -0.00087 0.00155 0.00000 0.00155 1.97621 a12 1.90958 -0.00102 -0.00296 0.00000 -0.00296 1.90662 a13 1.90184 0.00298 0.00435 0.00000 0.00435 1.90619 a14 2.11514 0.00003 0.00032 0.00000 0.00032 2.11546 a15 2.05376 -0.00021 -0.00118 0.00000 -0.00118 2.05259 a16 2.11987 0.00000 -0.00016 0.00000 -0.00016 2.11970 a17 2.03621 0.00003 0.00017 0.00000 0.00017 2.03638 a18 2.05739 -0.00058 -0.00234 0.00000 -0.00234 2.05505 a19 1.79598 -0.00548 -0.00726 0.00000 -0.00726 1.78872 a20 1.88461 0.00013 -0.00363 0.00000 -0.00363 1.88099 a21 2.01168 -0.00141 0.00445 0.00000 0.00445 2.01613 a22 1.95761 0.00022 0.00026 0.00000 0.00026 1.95787 a23 1.89368 -0.00003 -0.00048 0.00000 -0.00048 1.89319 a24 1.95446 0.00019 0.00022 0.00000 0.00022 1.95468 a25 1.99168 -0.00057 0.00036 0.00000 0.00036 1.99204 a26 1.92785 0.00005 0.00183 0.00000 0.00183 1.92969 a27 1.95352 -0.00081 -0.00003 0.00000 -0.00003 1.95349 a28 1.96291 0.00014 -0.00290 0.00000 -0.00290 1.96001 a29 1.87670 0.00010 -0.00085 0.00000 -0.00085 1.87584 a30 1.98516 -0.00096 0.00014 0.00000 0.00014 1.98529 a31 1.96903 0.00043 0.00050 0.00000 0.00050 1.96953 a32 1.89255 -0.00034 -0.00093 0.00000 -0.00093 1.89162 a33 1.96845 -0.00028 0.00038 0.00000 0.00038 1.96883 a34 1.99380 0.00079 0.00300 0.00000 0.00300 1.99679 a35 1.91518 0.00028 -0.00117 0.00000 -0.00117 1.91401 a36 1.98552 0.00099 0.00371 0.00000 0.00371 1.98922 a37 1.93938 -0.00109 -0.00128 0.00000 -0.00128 1.93809 a38 1.90243 0.00001 -0.00009 0.00000 -0.00009 1.90234 a39 1.89908 -0.00002 -0.00003 0.00000 -0.00003 1.89904 a40 1.90277 0.00005 -0.00006 0.00000 -0.00006 1.90271 d1 -0.00390 0.00289 0.00121 0.00000 0.00121 -0.00269 d2 0.00834 0.00188 -0.00096 0.00000 -0.00096 0.00737 d3 -0.02149 0.00293 -0.00008 0.00000 -0.00008 -0.02157 d4 3.05425 0.00121 -0.00439 0.00000 -0.00439 3.04986 d6 5.44557 0.00054 -0.00362 0.00000 -0.00362 5.44195 d7 3.44261 -0.00165 -0.00030 0.00000 -0.00030 3.44231 d8 1.29791 0.00061 -0.00133 0.00000 -0.00133 1.29658 d10 3.46098 0.00030 0.00336 0.00000 0.00336 3.46435 d11 1.39092 -0.00012 0.00749 0.00000 0.00749 1.39840 d12 5.55509 -0.00068 0.00228 0.00000 0.00228 5.55737 d13 3.13958 -0.00014 0.00032 0.00000 0.00032 3.13990 d14 3.14764 -0.00053 0.00166 0.00000 0.00166 3.14930 d15 3.12942 -0.00007 -0.00020 0.00000 -0.00020 3.12922 d16 3.15935 -0.00007 -0.00124 0.00000 -0.00124 3.15810 d17 3.16271 0.00033 -0.00358 0.00000 -0.00358 3.15914 d18 4.37926 0.01097 0.05277 0.00000 0.05277 4.43203 d19 3.65373 -0.00006 0.00593 0.00000 0.00593 3.65966 d20 1.58237 0.00010 0.00677 0.00000 0.00677 1.58914 d21 5.70182 0.00014 0.00279 0.00000 0.00279 5.70460 d22 2.86196 -0.00006 0.00234 0.00000 0.00234 2.86431 d23 0.80820 0.00009 0.00260 0.00000 0.00260 0.81080 d24 4.94450 -0.00050 0.00212 0.00000 0.00212 4.94663 d25 3.13767 0.00015 0.00252 0.00000 0.00252 3.14019 d26 1.05352 -0.00001 0.00069 0.00000 0.00069 1.05421 d27 5.22769 -0.00012 0.00281 0.00000 0.00281 5.23050 d28 3.09256 -0.00025 0.00202 0.00000 0.00202 3.09457 d29 1.02734 -0.00051 0.00245 0.00000 0.00245 1.02979 d30 5.14882 -0.00062 0.00158 0.00000 0.00158 5.15039 d31 2.73112 0.00000 0.00324 0.00000 0.00324 2.73436 d32 0.67102 -0.00014 0.00347 0.00000 0.00347 0.67449 d33 4.79434 0.00080 0.00367 0.00000 0.00367 4.79800 d34 3.19864 0.00014 -0.00022 0.00000 -0.00022 3.19842 d35 1.10416 -0.00017 -0.00163 0.00000 -0.00163 1.10253 d36 5.26450 -0.00017 -0.00186 0.00000 -0.00186 5.26264 d37 2.15851 -0.00001 0.00354 0.00000 0.00354 2.16204 d38 6.35628 -0.00002 0.00361 0.00000 0.00361 6.35989 d39 4.26746 0.00001 0.00347 0.00000 0.00347 4.27093 d5 6.31415 0.01029 0.03907 0.00000 0.03907 6.35322 d9 2.61799 -0.04243 0.00000 0.00000 0.00000 2.61799 Item Value Threshold Converged? Maximum Force 0.010974 0.002500 NO RMS Force 0.001723 0.001667 NO Maximum Displacement 0.052769 0.010000 NO RMS Displacement 0.006482 0.006667 YES Predicted change in Energy=-7.169176D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.367181( 1) 3 3 N 2 1.338752( 2) 1 121.502( 42) 4 4 C 3 1.347182( 3) 2 119.215( 43) 1 -0.154( 82) 0 5 5 C 4 1.360336( 4) 3 121.445( 44) 2 0.423( 83) 0 6 6 C 1 1.400178( 5) 2 121.483( 45) 3 -1.236( 84) 0 7 7 C 6 1.526322( 6) 1 123.069( 46) 2 174.744( 85) 0 8 8 Si 7 1.935739( 7) 6 118.623( 47) 1 364.013( 86) 0 9 9 C 8 1.898796( 8) 7 111.216( 48) 6 311.801( 87) 0 10 10 C 8 1.882981( 9) 7 108.587( 49) 6 197.230( 88) 0 11 11 C 8 1.881637( 10) 7 110.445( 50) 6 74.289( 89) 0 12 12 Si 7 1.961418( 11) 6 112.800( 51) 1 150.000( 90) 0 13 13 C 12 1.879124( 12) 7 113.228( 52) 6 198.492( 91) 0 14 14 C 12 1.893902( 13) 7 109.241( 53) 6 80.123( 92) 0 15 15 C 12 1.885278( 14) 7 109.217( 54) 6 318.414( 93) 0 16 16 C 3 1.495280( 15) 2 121.207( 55) 1 179.903( 94) 0 17 17 H 1 1.063573( 16) 2 117.605( 56) 3 180.442( 95) 0 18 18 H 2 1.068733( 17) 1 121.450( 57) 6 179.291( 96) 0 19 19 H 4 1.069434( 18) 3 116.676( 58) 2 180.946( 97) 0 20 20 H 5 1.064723( 19) 4 117.746( 59) 3 181.005( 98) 0 21 21 H 7 1.101968( 20) 6 102.486( 60) 1 253.936( 99) 0 22 22 H 9 1.088318( 21) 8 107.773( 61) 7 209.683(100) 0 23 23 H 9 1.085371( 22) 8 115.516( 62) 7 91.051(101) 0 24 24 H 9 1.088532( 23) 8 112.178( 63) 7 326.850(102) 0 25 25 H 10 1.088330( 24) 8 108.472( 64) 7 164.113(103) 0 26 26 H 10 1.088798( 25) 8 111.995( 65) 7 46.455(104) 0 27 27 H 10 1.082318( 26) 8 114.135( 66) 7 283.421(105) 0 28 28 H 11 1.087919( 27) 8 110.563( 67) 7 179.919(106) 0 29 29 H 11 1.087045( 28) 8 111.927( 68) 7 60.402(107) 0 30 30 H 11 1.088874( 29) 8 112.300( 69) 7 299.685(108) 0 31 31 H 13 1.089265( 30) 12 107.478( 70) 7 177.306(109) 0 32 32 H 13 1.085275( 31) 12 113.749( 71) 7 59.002(110) 0 33 33 H 13 1.085413( 32) 12 112.846( 72) 7 295.096(111) 0 34 34 H 14 1.088559( 33) 12 108.382( 73) 7 156.667(112) 0 35 35 H 14 1.087981( 34) 12 112.806( 74) 7 38.645(113) 0 36 36 H 14 1.087256( 35) 12 114.408( 75) 7 274.905(114) 0 37 37 H 15 1.088266( 36) 12 109.665( 76) 7 183.256(115) 0 38 38 H 15 1.085593( 37) 12 113.974( 77) 7 63.170(116) 0 39 39 H 15 1.087717( 38) 12 111.045( 78) 7 301.527(117) 0 40 40 H 16 1.079154( 39) 3 108.996( 79) 2 123.876(118) 0 41 41 H 16 1.077655( 40) 3 108.807( 80) 2 364.395(119) 0 42 42 H 16 1.079320( 41) 3 109.017( 81) 2 244.706(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.367181 3 7 0 1.141447 0.000000 2.066721 4 6 0 2.316474 -0.003158 1.407781 5 6 0 2.367806 0.002215 0.048424 6 6 0 1.193792 0.025759 -0.731228 7 6 0 1.241363 -0.090416 -2.252378 8 14 0 -0.428085 -0.163954 -3.229426 9 6 0 -1.618732 -1.427939 -2.461228 10 6 0 -0.083198 -0.826352 -4.957980 11 6 0 -1.235531 1.534882 -3.279847 12 14 0 2.763771 0.862846 -3.040239 13 6 0 2.554121 1.205403 -4.875943 14 6 0 4.321907 -0.200099 -2.869285 15 6 0 2.974818 2.521861 -2.169951 16 6 0 1.133746 0.002163 3.561980 17 1 0 -0.942476 0.007267 -0.492824 18 1 0 -0.911693 -0.008392 1.924797 19 1 0 3.202566 -0.018808 2.006350 20 1 0 3.327905 -0.017222 -0.411431 21 1 0 1.617295 -1.115503 -2.401393 22 1 0 -2.247414 -1.819432 -3.258680 23 1 0 -2.293274 -1.036206 -1.706531 24 1 0 -1.093301 -2.278603 -2.030885 25 1 0 -1.027099 -1.133589 -5.404207 26 1 0 0.557006 -1.706796 -4.937066 27 1 0 0.365195 -0.103786 -5.627497 28 1 0 -2.173393 1.496032 -3.829822 29 1 0 -0.603578 2.270259 -3.771298 30 1 0 -1.460047 1.915358 -2.284620 31 1 0 3.422572 1.775405 -5.203647 32 1 0 1.676664 1.798669 -5.112434 33 1 0 2.524283 0.299435 -5.472980 34 1 0 5.033048 0.107756 -3.633789 35 1 0 4.129375 -1.259152 -3.027522 36 1 0 4.835962 -0.093943 -1.917127 37 1 0 3.781273 3.081754 -2.639496 38 1 0 3.215310 2.438904 -1.114586 39 1 0 2.073417 3.124736 -2.254480 40 1 0 1.699939 -0.844997 3.917393 41 1 0 0.114783 -0.074619 3.904266 42 1 0 1.568726 0.924869 3.914594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367181 0.000000 3 N 2.360983 1.338752 0.000000 4 C 2.710703 2.316832 1.347182 0.000000 5 C 2.368303 2.710283 2.361670 1.360336 0.000000 6 C 1.400178 2.414358 2.798558 2.415908 1.409511 7 C 2.573396 3.827580 4.321201 3.815788 2.563425 8 Si 3.261798 4.619408 5.526254 5.390931 4.311487 9 C 3.273675 4.395000 5.491805 5.699568 4.923026 10 C 5.027061 6.379455 7.178373 6.852663 5.635426 11 C 3.826199 5.047501 6.049106 6.079158 5.139114 12 Si 4.198332 5.273357 5.427475 4.553561 3.230683 13 C 5.634834 6.852235 7.186740 6.403302 5.072649 14 C 5.191504 6.055293 5.875332 4.727985 3.517452 15 C 4.462960 5.265038 5.260268 4.428239 3.411490 16 C 3.738059 2.470329 1.495280 2.457529 3.723974 17 H 1.063573 2.085169 3.300615 3.772686 3.354243 18 H 2.129812 1.068733 2.058057 3.269312 3.778360 19 H 3.779183 3.265780 2.062088 1.069434 2.128553 20 H 3.353286 3.773422 3.304865 2.081519 1.064723 21 H 3.102688 4.249957 4.629775 4.029388 2.795383 22 H 4.356627 5.455254 6.569217 6.775233 5.962851 23 H 3.040572 3.972473 5.206579 5.658260 5.087619 24 H 3.242195 4.234878 5.193891 5.350574 4.637340 25 H 5.616530 6.942021 7.861449 7.672062 6.522777 26 H 5.253382 6.554917 7.232410 6.801116 5.572686 27 H 5.640289 7.004974 7.733973 7.301558 6.019781 28 H 4.650729 5.828429 6.927878 7.059671 6.155873 29 H 4.443093 5.649987 6.502435 6.365374 5.344477 30 H 3.319612 4.374470 5.419459 5.619309 4.873979 31 H 6.476419 7.618520 7.823928 6.935251 5.642781 32 H 5.673041 6.930499 7.420373 6.794787 5.508120 33 H 6.034498 7.297223 7.671309 6.890545 5.531611 34 H 6.208672 7.095977 6.903042 5.727958 4.546795 35 H 5.272864 6.160407 6.038583 4.953387 3.762395 36 H 5.202954 5.846541 5.434088 4.172658 3.156649 37 H 5.546366 6.312583 6.214046 5.295542 4.325085 38 H 4.186738 4.737683 4.513300 3.624074 2.829896 39 H 4.375582 5.213393 5.413439 4.822339 3.891037 40 H 4.353135 3.179213 2.109720 2.717897 4.016558 41 H 3.906665 2.540776 2.106224 3.329413 4.466490 42 H 4.317445 3.131389 2.110115 2.775693 4.054268 6 7 8 9 10 6 C 0.000000 7 C 1.526322 0.000000 8 Si 2.984538 1.935739 0.000000 9 C 3.607829 3.164290 1.898796 0.000000 10 C 4.496913 3.101023 1.882981 2.992246 0.000000 11 C 3.830734 3.135648 1.881637 3.097627 3.117600 12 Si 2.914976 1.961418 3.358282 4.978884 3.825749 13 C 4.518929 3.207113 3.671472 5.493454 3.330197 14 C 3.795709 3.143621 4.763763 6.079909 4.915261 15 C 3.387108 3.136184 4.462716 6.065184 5.323072 16 C 4.293693 5.816091 6.970660 6.774981 8.646219 17 H 2.149609 2.806194 2.789786 2.528192 4.622867 18 H 3.389499 4.700125 5.179197 4.663929 6.980550 19 H 3.395805 4.689159 6.373072 6.722337 7.742756 20 H 2.158369 2.783541 4.697881 5.537238 5.741204 21 H 2.066708 1.101968 2.403052 3.251625 3.084059 22 H 4.651305 4.021655 2.459964 1.088318 2.925347 23 H 3.773409 3.699477 2.561047 1.085371 3.937054 24 H 3.497140 3.207472 2.520070 1.088532 3.420120 25 H 5.302186 4.020964 2.455337 3.016255 1.088330 26 H 4.593072 3.207581 2.503358 3.307774 1.088798 27 H 4.967575 3.487015 2.526590 3.964165 1.082318 28 H 4.806342 4.082365 2.482364 3.275715 3.321916 29 H 4.184537 3.359124 2.499964 4.052591 3.356786 30 H 3.609221 3.364786 2.506221 3.351717 4.069342 31 H 5.294455 4.116909 4.741964 6.572444 4.372633 32 H 4.750930 3.455148 3.439124 5.319729 3.164128 33 H 4.932475 3.488573 3.736942 5.405464 2.886448 34 H 4.813675 4.040351 5.482819 6.926719 5.366751 35 H 3.942285 3.210515 4.691553 5.778400 4.654005 36 H 3.832243 3.610200 5.425608 6.613521 5.829352 37 H 4.435725 4.082115 5.348021 7.037696 5.965132 38 H 3.171241 3.404188 4.951943 6.335131 6.026087 39 H 3.563383 3.321072 4.245411 5.865284 5.250810 40 H 4.756478 6.232637 7.487945 7.213890 9.052744 41 H 4.760477 6.258890 7.154875 6.734691 8.896274 42 H 4.746856 6.258556 7.497320 7.506444 9.193378 11 12 13 14 15 11 C 0.000000 12 Si 4.062445 0.000000 13 C 4.125232 1.879124 0.000000 14 C 5.836423 1.893902 3.021123 0.000000 15 C 4.464642 1.885278 3.038493 3.116533 0.000000 16 C 7.400899 6.854711 8.640822 7.180979 6.526367 17 H 3.191706 4.577948 5.733537 5.779645 4.947841 18 H 5.438279 6.238564 7.728857 7.100039 6.186608 19 H 7.074923 5.141782 7.020337 5.005758 4.893706 20 H 5.609080 2.829028 4.693125 2.657542 3.108698 21 H 3.991846 2.374110 3.519609 2.893409 3.889325 22 H 3.503681 5.688085 5.900839 6.777157 6.877780 23 H 3.194470 5.564071 6.210252 6.768434 6.373962 24 H 4.015321 5.075875 5.791057 5.860681 6.293916 25 H 3.417175 4.893342 4.309882 5.992420 6.311740 26 H 4.058083 3.882116 3.531729 4.551959 5.602167 27 H 3.280094 3.658066 2.658986 4.824166 5.065449 28 H 1.087919 5.039837 4.850590 6.781476 5.505595 29 H 1.087045 3.722137 3.510729 5.583610 3.928427 30 H 1.088874 4.418074 4.830376 6.184495 4.477613 31 H 5.045471 2.438671 1.089265 3.187579 3.156104 32 H 3.450918 2.520230 1.085275 4.003012 3.296425 33 H 4.524639 2.508588 1.085413 3.203157 4.006514 34 H 6.438714 2.464159 2.982089 1.088559 3.493856 35 H 6.054132 2.523472 3.460076 1.087981 4.045304 36 H 6.432193 2.543777 3.955969 1.087256 3.220280 37 H 5.288779 2.473754 3.166747 3.334013 1.088266 38 H 5.031460 2.529029 4.013291 3.356764 1.085593 39 H 3.811581 2.492018 3.284354 4.060569 1.087717 40 H 8.129026 7.242728 9.069538 7.304082 7.072256 41 H 7.485006 7.491471 9.202222 7.974750 7.198446 42 H 7.745706 7.057031 8.850042 7.407198 6.445865 16 17 18 19 20 16 C 0.000000 17 H 4.555454 0.000000 18 H 2.619982 2.417867 0.000000 19 H 2.588521 4.840240 4.115081 0.000000 20 H 4.539021 4.271226 4.840685 2.421029 0.000000 21 H 6.086445 3.384623 5.131997 4.810823 2.844706 22 H 7.827634 3.562254 5.650880 7.788779 6.514520 23 H 6.370235 2.094416 4.018919 6.710056 5.857753 24 H 6.437528 2.759272 4.564455 6.313511 5.223364 25 H 9.292561 5.042856 7.415772 8.605182 6.718641 26 H 8.688323 4.993771 7.219890 7.619666 5.569013 27 H 9.222168 5.299736 7.660071 8.144539 5.999374 28 H 8.234534 3.855792 6.080363 8.078154 6.651287 29 H 7.870167 3.998047 6.142694 7.287509 5.654895 30 H 6.676137 2.668187 4.660547 6.625208 5.492557 31 H 9.231432 6.661216 8.531266 7.433146 5.117402 32 H 8.875114 5.604445 7.712826 7.503911 5.303158 33 H 9.146172 6.075009 8.162584 7.516763 5.134720 34 H 8.185035 6.751492 8.139491 5.931092 3.647838 35 H 7.347533 5.809663 7.176505 5.266621 3.004775 36 H 6.613339 5.952246 6.913989 4.250565 2.132426 37 H 7.412934 6.031125 7.239179 5.615360 3.843627 38 H 5.669294 4.856606 5.679724 3.972500 2.557276 39 H 6.668182 4.681629 6.016123 5.414012 3.852593 40 H 1.079154 5.211403 3.389834 2.567598 4.698319 41 H 1.077655 4.523151 2.230771 3.624859 5.380770 42 H 1.079320 5.154945 3.314024 2.683533 4.764110 21 22 23 24 25 21 H 0.000000 22 H 4.020750 0.000000 23 H 3.972615 1.739170 0.000000 24 H 2.972778 1.746509 1.757467 0.000000 25 H 4.001255 2.561803 3.909666 3.562968 0.000000 26 H 2.811312 3.270235 4.360062 3.390629 1.748193 27 H 3.605423 3.921793 4.828130 4.448894 1.746091 28 H 4.819734 3.365113 3.306806 4.318639 3.272245 29 H 4.274611 4.437403 4.248653 4.894999 3.798939 30 H 4.320855 3.939213 3.120928 4.217605 4.383531 31 H 4.412369 6.989598 7.266765 6.847956 5.319966 32 H 3.980661 5.650260 5.949546 5.813157 3.999200 33 H 3.501332 5.671138 6.259307 5.619716 3.830222 34 H 3.831779 7.540549 7.661460 6.767286 6.434337 35 H 2.592917 6.405528 6.560880 5.413771 5.679228 36 H 3.411439 7.412914 7.194319 6.319956 6.900440 37 H 4.728262 7.794234 7.397848 7.270853 6.966576 38 H 4.104063 7.250649 6.539976 6.454348 7.011532 39 H 4.267231 6.642499 6.056541 6.266911 6.137370 40 H 6.325113 8.247857 6.900061 6.726026 9.716596 41 H 6.565235 7.741585 6.180973 6.445388 9.437848 42 H 6.637557 8.576128 7.096331 7.259293 9.890177 26 27 28 29 30 26 H 0.000000 27 H 1.755884 0.000000 28 H 4.351917 3.497926 0.000000 29 H 4.303828 3.165452 1.751334 0.000000 30 H 4.921786 4.310833 1.752811 1.752057 0.000000 31 H 4.517550 3.613663 5.768906 4.301905 5.690366 32 H 3.684111 2.367398 4.069351 2.687107 4.224820 33 H 2.860480 2.201845 5.118591 4.069813 5.352731 34 H 5.002607 5.080204 7.341562 6.038782 6.873715 35 H 4.075361 4.718453 6.925288 5.950697 6.470785 36 H 5.480035 5.809879 7.437572 6.214178 6.619068 37 H 6.213287 5.544854 6.276101 4.600698 5.381250 38 H 6.234161 5.912258 6.107342 4.655155 4.847890 39 H 5.730574 4.971783 4.813499 3.193301 3.734818 40 H 8.969416 9.666222 8.972316 8.609703 7.487993 41 H 9.001594 9.535096 8.216983 8.057840 6.688976 42 H 9.289840 9.672545 8.620073 8.099502 6.970279 31 32 33 34 35 31 H 0.000000 32 H 1.748444 0.000000 33 H 1.748699 1.759589 0.000000 34 H 2.799846 4.038674 3.116611 0.000000 35 H 3.800477 4.439924 3.314481 1.747176 0.000000 36 H 4.036501 4.875770 4.259424 1.739670 1.757826 37 H 2.900014 3.491577 4.165327 3.376421 4.372094 38 H 4.147723 4.331295 4.904125 3.883917 4.262682 39 H 3.512620 3.175495 4.306315 4.445681 4.903370 40 H 9.645068 9.408894 9.495703 8.308893 7.369228 41 H 9.864995 9.340747 9.689083 9.002492 8.097515 42 H 9.343579 9.069863 9.456786 8.345495 7.714910 36 37 38 39 40 36 H 0.000000 37 H 3.423337 0.000000 38 H 3.112218 1.748977 0.000000 39 H 4.255039 1.751245 1.753181 0.000000 40 H 6.666359 7.921119 6.196868 7.347808 0.000000 41 H 7.495233 8.137977 6.412483 7.211260 1.762491 42 H 6.761789 7.245938 5.504198 6.568988 1.774725 41 42 41 H 0.000000 42 H 1.764379 0.000000 Interatomic angles: C1-C2-N3=121.5022 C2-N3-C4=119.2145 N3-C4-C5=121.4448 C2-C1-C6=121.4826 C1-C6-C7=123.0686 C6-C7-Si8=118.6229 C7-Si8-C9=111.2156 C7-Si8-C10=108.5872 C9-Si8-C10=104.6 C7-Si8-C11=110.4453 C9-Si8-C11=110.0456 C10-Si8-C11=111.8146 C6-C7-Si12=112.8001 Si8-C7-Si12=119.0204 C7-Si12-C13=113.2284 C7-Si12-C14=109.2411 C13-Si12-C14=106.3964 C7-Si12-C15=109.2167 C13-Si12-C15=107.6396 C14-Si12-C15=111.1076 C2-N3-C16=121.2071 C4-N3-C16=119.5784 C2-C1-H17=117.6045 C6-C1-H17=120.8913 C1-C2-H18=121.45 N3-C2-H18=117.0459 N3-C4-H19=116.6762 C5-C4-H19=121.8769 C4-C5-H20=117.7456 C6-C7-H21=102.4862 Si8-C7-H21=100.9891 Si12-C7-H21= 97.6425 Si8-C9-H22=107.7727 Si8-C9-H23=115.5158 H22-C9-H23=106.2793 Si8-C9-H24=112.1777 H22-C9-H24=106.7026 H23-C9-H24=107.8872 Si8-C10-H25=108.4719 Si8-C10-H26=111.9951 H25-C10-H26=106.8315 Si8-C10-H27=114.1352 H25-C10-H27=107.1064 H26-C10-H27=107.9471 Si8-C11-H28=110.5629 Si8-C11-H29=111.9266 H28-C11-H29=107.2638 Si8-C11-H30=112.3005 H28-C11-H30=107.2642 H29-C11-H30=107.2598 Si12-C13-H31=107.478 Si12-C13-H32=113.749 H31-C13-H32=107.0375 Si12-C13-H33=112.8459 H31-C13-H33=107.0503 H32-C13-H33=108.3118 Si12-C14-H34=108.3817 Si12-C14-H35=112.8056 H34-C14-H35=106.7833 Si12-C14-H36=114.4079 H34-C14-H36=106.174 H35-C14-H36=107.823 Si12-C15-H37=109.665 Si12-C15-H38=113.9741 H37-C15-H38=107.1334 Si12-C15-H39=111.0446 H37-C15-H39=107.1831 H38-C15-H39=107.5469 N3-C16-H40=108.996 N3-C16-H41=108.8071 H40-C16-H41=109.606 N3-C16-H42=109.0175 H40-C16-H42=110.6139 H41-C16-H42=109.7677 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.631267 1.183636 0.186974 2 6 0 -2.995795 1.179691 0.272018 3 7 0 -3.710314 0.080109 0.002500 4 6 0 -3.069661 -1.046975 -0.363761 5 6 0 -1.713352 -1.093887 -0.457240 6 6 0 -0.916983 0.030777 -0.161180 7 6 0 0.593493 0.021325 -0.380335 8 14 0 1.588082 1.649603 -0.053849 9 6 0 0.761813 3.139348 -0.892518 10 6 0 3.268201 1.504858 -0.891623 11 6 0 1.752917 1.959651 1.794733 12 14 0 1.415808 -1.702045 0.067943 13 6 0 3.271710 -1.589224 0.339984 14 6 0 1.158466 -2.908886 -1.368780 15 6 0 0.644731 -2.363055 1.656269 16 6 0 -5.202430 0.082606 0.099698 17 1 0 -1.125471 2.089304 0.421759 18 1 0 -3.539789 2.057029 0.548675 19 1 0 -3.680700 -1.896430 -0.584549 20 1 0 -1.269308 -2.010409 -0.767797 21 1 0 0.674714 -0.058235 -1.476422 22 1 0 1.542989 3.853665 -1.145406 23 1 0 0.041975 3.678210 -0.284660 24 1 0 0.273231 2.866469 -1.826181 25 1 0 3.708451 2.498125 -0.955361 26 1 0 3.184806 1.130976 -1.910808 27 1 0 3.973791 0.877219 -0.362830 28 1 0 2.312893 2.873712 1.980441 29 1 0 2.278937 1.151478 2.296557 30 1 0 0.785894 2.068185 2.283334 31 1 0 3.620893 -2.579864 0.628434 32 1 0 3.556255 -0.907730 1.135234 33 1 0 3.813110 -1.310032 -0.558380 34 1 0 1.929966 -3.675017 -1.315928 35 1 0 1.254968 -2.432483 -2.342140 36 1 0 0.207233 -3.435075 -1.348655 37 1 0 1.135754 -3.290897 1.943197 38 1 0 -0.417055 -2.574566 1.576356 39 1 0 0.778534 -1.661614 2.476761 40 1 0 -5.616598 -0.230215 -0.846442 41 1 0 -5.534121 1.082491 0.326748 42 1 0 -5.504666 -0.590044 0.887814 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5479975 0.3030672 0.2256758 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1414.8692792467 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65683953 A.U. after 16 cycles Convg = 0.5568D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001864168 0.010524479 -0.001369832 2 6 -0.000307429 -0.000308043 -0.000805043 3 7 0.000794165 -0.000099923 0.000299663 4 6 -0.000301994 -0.000268178 0.000514870 5 6 0.000654095 0.001612325 -0.001682602 6 6 -0.002177985 -0.010971090 0.001676060 7 6 0.009404386 -0.008263236 0.000678558 8 14 -0.000264424 0.002450125 -0.000600488 9 6 0.000873484 -0.001187685 -0.000645042 10 6 -0.000287657 0.000403854 -0.000449898 11 6 0.000056516 -0.000026812 0.000649212 12 14 -0.005110858 0.006864039 -0.000596476 13 6 0.000397505 -0.000297529 -0.000288728 14 6 0.000420956 0.001173991 0.000432629 15 6 0.000860889 -0.000492641 0.000103453 16 6 0.000055818 0.000066877 -0.000009409 17 1 -0.000040612 -0.000492253 0.000077290 18 1 0.000008180 0.000052995 0.000016914 19 1 0.000007552 0.000054393 -0.000005970 20 1 0.000558680 -0.000287506 -0.000547331 21 1 -0.001858812 -0.001809319 0.001062154 22 1 0.000006193 0.000004884 0.000301354 23 1 -0.000027059 0.001109365 0.000293601 24 1 -0.000024779 -0.000068673 0.000125375 25 1 0.000005703 -0.000061213 0.000170248 26 1 0.000035962 -0.000091743 -0.000038867 27 1 -0.000903313 -0.000407586 0.000329098 28 1 -0.000067696 -0.000019238 0.000043080 29 1 0.000423408 0.000168102 -0.000269226 30 1 -0.000112105 -0.000042576 -0.000177829 31 1 -0.000067522 0.000160657 0.000153757 32 1 -0.000330995 0.000105898 0.000139799 33 1 0.000624999 0.000626171 0.000163738 34 1 -0.000061310 -0.000025555 0.000071986 35 1 -0.000491504 0.000036257 -0.000101881 36 1 -0.000367694 -0.000352500 0.000287782 37 1 -0.000081143 0.000049305 -0.000021677 38 1 0.000032194 0.000110177 0.000389598 39 1 -0.000445746 -0.000004079 -0.000380842 40 1 -0.000007133 0.000000665 -0.000001369 41 1 -0.000011566 0.000010355 -0.000007626 42 1 -0.000007182 -0.000007534 0.000019916 ------------------------------------------------------------------- Cartesian Forces: Max 0.010971090 RMS 0.002010820 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.002208( 1) 3 N 2 0.000744( 2) 1 -0.005709( 42) 4 C 3 0.001640( 3) 2 -0.000306( 43) 1 0.004961( 82) 0 5 C 4 0.002279( 4) 3 0.002377( 44) 2 0.002942( 83) 0 6 C 1 -0.001634( 5) 2 -0.009643( 45) 3 0.005362( 84) 0 7 C 6 -0.001745( 6) 1 0.003625( 46) 2 0.002369( 85) 0 8 Si 7 0.000298( 7) 6 -0.007289( 47) 1 0.007755( 86) 0 9 C 8 -0.000394( 8) 7 -0.002473( 48) 6 0.000993( 87) 0 10 C 8 -0.000165( 9) 7 0.004718( 49) 6 0.000691( 88) 0 11 C 8 -0.000064( 10) 7 -0.001415( 50) 6 0.000237( 89) 0 12 Si 7 0.000138( 11) 6 -0.010754( 51) 1 -0.031205( 90) 0 13 C 12 -0.000126( 12) 7 0.003437( 52) 6 0.000734( 91) 0 14 C 12 -0.000816( 13) 7 -0.001269( 53) 6 -0.002126( 92) 0 15 C 12 -0.000214( 14) 7 0.000271( 54) 6 0.000324( 93) 0 16 C 3 0.000001( 15) 2 0.000038( 55) 1 -0.000153( 94) 0 17 H 1 -0.000003( 16) 2 -0.000172( 56) 3 -0.000877( 95) 0 18 H 2 0.000001( 17) 1 0.000038( 57) 6 -0.000091( 96) 0 19 H 4 0.000002( 18) 3 0.000019( 58) 2 -0.000098( 97) 0 20 H 5 0.000745( 19) 4 0.000500( 59) 3 0.000494( 98) 0 21 H 7 0.000905( 20) 6 -0.002505( 60) 1 0.004807( 99) 0 22 H 9 -0.000226( 21) 8 0.000397( 61) 7 -0.000097( 100) 0 23 H 9 0.000621( 22) 8 -0.001978( 62) 7 0.000068( 101) 0 24 H 9 0.000091( 23) 8 0.000172( 63) 7 0.000144( 102) 0 25 H 10 -0.000057( 24) 8 -0.000250( 64) 7 -0.000236( 103) 0 26 H 10 0.000095( 25) 8 0.000087( 65) 7 0.000042( 104) 0 27 H 10 -0.000850( 26) 8 0.000052( 66) 7 -0.001131( 105) 0 28 H 11 0.000037( 27) 8 -0.000006( 67) 7 0.000142( 106) 0 29 H 11 0.000482( 28) 8 -0.000449( 68) 7 0.000039( 107) 0 30 H 11 -0.000154( 29) 8 0.000162( 69) 7 -0.000241( 108) 0 31 H 13 -0.000016( 30) 12 -0.000234( 70) 7 -0.000397( 109) 0 32 H 13 0.000295( 31) 12 -0.000446( 71) 7 -0.000145( 110) 0 33 H 13 -0.000630( 32) 12 0.000287( 72) 7 -0.001185( 111) 0 34 H 14 -0.000098( 33) 12 0.000003( 73) 7 0.000009( 112) 0 35 H 14 0.000067( 34) 12 -0.001025( 74) 7 0.000025( 113) 0 36 H 14 0.000044( 35) 12 -0.000218( 75) 7 0.001073( 114) 0 37 H 15 -0.000025( 36) 12 0.000072( 76) 7 0.000169( 115) 0 38 H 15 0.000377( 37) 12 0.000285( 77) 7 -0.000105( 116) 0 39 H 15 0.000397( 38) 12 -0.000819( 78) 7 -0.000319( 117) 0 40 H 16 -0.000005( 39) 3 0.000000( 79) 2 -0.000011( 118) 0 41 H 16 0.000008( 40) 3 -0.000022( 80) 2 -0.000022( 119) 0 42 H 16 -0.000003( 41) 3 0.000045( 81) 2 0.000006( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.031205081 RMS 0.003571464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 5 out of a maximum of 130 on scan point 6 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 4 5 Eigenvalues --- -0.00064 0.00030 0.00083 0.00175 0.00343 Eigenvalues --- 0.00454 0.00619 0.00966 0.02787 0.03606 Eigenvalues --- 0.04094 0.04407 0.07495 0.07610 0.07742 Eigenvalues --- 0.07796 0.07858 0.08008 0.08061 0.08137 Eigenvalues --- 0.08169 0.08400 0.08475 0.08763 0.09221 Eigenvalues --- 0.09386 0.10359 0.12109 0.12320 0.15642 Eigenvalues --- 0.16718 0.17291 0.17779 0.18322 0.18417 Eigenvalues --- 0.18630 0.19141 0.19539 0.19824 0.19992 Eigenvalues --- 0.20335 0.20520 0.20830 0.21766 0.22185 Eigenvalues --- 0.23032 0.24259 0.24343 0.26012 0.28275 Eigenvalues --- 0.29737 0.30006 0.30172 0.30306 0.31077 Eigenvalues --- 0.31180 0.31408 0.31691 0.31934 0.32319 Eigenvalues --- 0.32472 0.32617 0.32849 0.33412 0.33636 Eigenvalues --- 0.33733 0.34032 0.34116 0.34377 0.34965 Eigenvalues --- 0.35113 0.35160 0.35841 0.36399 0.37342 Eigenvalues --- 0.37642 0.38278 0.38320 0.38348 0.38396 Eigenvalues --- 0.38413 0.38474 0.38510 0.38521 0.38561 Eigenvalues --- 0.38611 0.38751 0.38869 0.39061 0.39190 Eigenvalues --- 0.39292 0.39468 0.39493 0.39756 0.40320 Eigenvalues --- 0.40708 0.40933 0.41154 0.41247 0.41318 Eigenvalues --- 0.41621 0.43686 0.44551 0.44685 0.47257 Eigenvalues --- 0.48080 0.48454 0.49258 0.51831 0.56218 Eigenvalues --- 0.57975 0.59930 0.61784 0.73930 0.80311 Eigenvalues --- 0.83172 2.06875 3.46227 24.159491000.00000 RFO step: Lambda=-5.37485395D-03. Quartic linear search produced a step of 0.45772. Maximum step size ( 0.071) exceeded in Quadratic search. -- Step size scaled by 0.096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.58360 -0.00221 0.00009 0.00029 0.00038 2.58398 r2 2.52988 0.00074 -0.00032 0.00016 -0.00016 2.52972 r3 2.54581 0.00164 -0.00015 0.00002 -0.00013 2.54568 r4 2.57066 0.00228 -0.00002 0.00026 0.00025 2.57091 r5 2.64595 -0.00163 0.00012 -0.00063 -0.00051 2.64545 r6 2.88433 -0.00174 0.00148 0.00238 0.00386 2.88819 r7 3.65802 0.00030 0.00069 0.00215 0.00284 3.66086 r8 3.58820 -0.00039 0.00052 0.00090 0.00141 3.58962 r9 3.55832 -0.00017 0.00016 -0.00026 -0.00010 3.55822 r10 3.55578 -0.00006 -0.00040 0.00014 -0.00026 3.55552 r11 3.70654 0.00014 0.00027 0.00034 0.00062 3.70716 r12 3.55103 -0.00013 0.00003 0.00027 0.00029 3.55132 r13 3.57896 -0.00082 0.00047 -0.00061 -0.00014 3.57881 r14 3.56266 -0.00021 0.00035 0.00037 0.00072 3.56338 r15 2.82567 0.00000 0.00001 0.00010 0.00011 2.82578 r16 2.00986 0.00000 -0.00010 -0.00030 -0.00040 2.00946 r17 2.01961 0.00000 -0.00001 0.00002 0.00001 2.01963 r18 2.02094 0.00000 -0.00001 0.00000 -0.00001 2.02093 r19 2.01203 0.00075 -0.00034 0.00019 -0.00015 2.01188 r20 2.08242 0.00091 0.00064 -0.00105 -0.00041 2.08201 r21 2.05662 -0.00023 0.00009 -0.00031 -0.00022 2.05641 r22 2.05105 0.00062 -0.00019 0.00059 0.00040 2.05146 r23 2.05703 0.00009 0.00003 -0.00001 0.00002 2.05704 r24 2.05665 -0.00006 -0.00001 0.00009 0.00008 2.05673 r25 2.05753 0.00009 0.00001 0.00004 0.00005 2.05758 r26 2.04528 -0.00085 -0.00004 -0.00057 -0.00061 2.04467 r27 2.05587 0.00004 -0.00007 0.00008 0.00001 2.05588 r28 2.05422 0.00048 -0.00008 0.00012 0.00005 2.05426 r29 2.05767 -0.00015 0.00013 -0.00024 -0.00011 2.05756 r30 2.05841 -0.00002 0.00002 0.00006 0.00008 2.05849 r31 2.05087 0.00030 0.00003 0.00008 0.00011 2.05098 r32 2.05113 -0.00063 -0.00008 -0.00037 -0.00045 2.05068 r33 2.05708 -0.00010 0.00007 -0.00013 -0.00006 2.05702 r34 2.05599 0.00007 -0.00007 0.00018 0.00012 2.05610 r35 2.05462 0.00004 0.00009 -0.00027 -0.00018 2.05444 r36 2.05652 -0.00003 0.00004 0.00006 0.00010 2.05662 r37 2.05147 0.00038 -0.00029 -0.00013 -0.00042 2.05105 r38 2.05549 0.00040 -0.00009 0.00015 0.00006 2.05555 r39 2.03930 0.00000 -0.00001 -0.00003 -0.00004 2.03927 r40 2.03647 0.00001 0.00000 0.00001 0.00000 2.03648 r41 2.03962 0.00000 0.00000 0.00001 0.00001 2.03963 a1 2.12061 -0.00571 -0.00013 0.00034 0.00021 2.12083 a2 2.08069 -0.00031 -0.00029 0.00031 0.00002 2.08071 a3 2.11961 0.00238 0.00017 -0.00039 -0.00023 2.11939 a4 2.12027 -0.00964 0.00082 -0.00115 -0.00033 2.11994 a5 2.14795 0.00363 -0.00134 0.00287 0.00153 2.14948 a6 2.07036 -0.00729 0.00129 -0.00622 -0.00493 2.06543 a7 1.94108 -0.00247 0.00241 -0.00164 0.00077 1.94185 a8 1.89520 0.00472 -0.00034 0.00408 0.00375 1.89895 a9 1.92763 -0.00142 -0.00072 -0.00039 -0.00111 1.92652 a10 1.96873 -0.01075 0.00574 -0.00819 -0.00245 1.96628 a11 1.97621 0.00344 0.00071 0.00469 0.00540 1.98161 a12 1.90662 -0.00127 -0.00136 0.00137 0.00001 1.90663 a13 1.90619 0.00027 0.00199 -0.00007 0.00192 1.90811 a14 2.11546 0.00004 0.00015 -0.00017 -0.00002 2.11544 a15 2.05259 -0.00017 -0.00054 -0.00016 -0.00070 2.05189 a16 2.11970 0.00004 -0.00007 -0.00016 -0.00024 2.11946 a17 2.03638 0.00002 0.00008 0.00004 0.00012 2.03650 a18 2.05505 0.00050 -0.00107 0.00069 -0.00038 2.05467 a19 1.78872 -0.00251 -0.00332 0.00316 -0.00017 1.78855 a20 1.88099 0.00040 -0.00166 0.00100 -0.00066 1.88033 a21 2.01613 -0.00198 0.00204 -0.00282 -0.00078 2.01535 a22 1.95787 0.00017 0.00012 0.00135 0.00147 1.95934 a23 1.89319 -0.00025 -0.00022 -0.00211 -0.00233 1.89086 a24 1.95468 0.00009 0.00010 0.00000 0.00010 1.95478 a25 1.99204 0.00005 0.00016 0.00191 0.00207 1.99411 a26 1.92969 -0.00001 0.00084 -0.00131 -0.00047 1.92922 a27 1.95349 -0.00045 -0.00001 0.00013 0.00011 1.95360 a28 1.96001 0.00016 -0.00133 0.00103 -0.00029 1.95972 a29 1.87584 -0.00023 -0.00039 -0.00175 -0.00214 1.87370 a30 1.98529 -0.00045 0.00006 0.00094 0.00100 1.98629 a31 1.96953 0.00029 0.00023 0.00064 0.00087 1.97040 a32 1.89162 0.00000 -0.00042 0.00105 0.00063 1.89225 a33 1.96883 -0.00103 0.00018 -0.00445 -0.00427 1.96456 a34 1.99679 -0.00022 0.00137 0.00305 0.00442 2.00122 a35 1.91401 0.00007 -0.00053 -0.00280 -0.00333 1.91068 a36 1.98922 0.00029 0.00170 0.00313 0.00483 1.99405 a37 1.93809 -0.00082 -0.00059 -0.00031 -0.00090 1.93720 a38 1.90234 0.00000 -0.00004 -0.00011 -0.00015 1.90219 a39 1.89904 -0.00002 -0.00002 0.00000 -0.00001 1.89903 a40 1.90271 0.00005 -0.00003 0.00001 -0.00001 1.90270 d1 -0.00269 0.00496 0.00055 0.00017 0.00072 -0.00196 d2 0.00737 0.00294 -0.00044 0.00027 -0.00017 0.00720 d3 -0.02157 0.00536 -0.00004 0.00019 0.00015 -0.02142 d4 3.04986 0.00237 -0.00201 0.00013 -0.00189 3.04797 d6 5.44195 0.00099 -0.00166 -0.01197 -0.01362 5.42833 d7 3.44231 0.00069 -0.00014 -0.01263 -0.01277 3.42954 d8 1.29658 0.00024 -0.00061 -0.01415 -0.01476 1.28183 d10 3.46435 0.00073 0.00154 0.01210 0.01364 3.47799 d11 1.39840 -0.00213 0.00343 0.01026 0.01368 1.41208 d12 5.55737 0.00032 0.00104 0.00993 0.01098 5.56835 d13 3.13990 -0.00015 0.00015 -0.00067 -0.00052 3.13938 d14 3.14930 -0.00088 0.00076 -0.00210 -0.00134 3.14797 d15 3.12922 -0.00009 -0.00009 0.00013 0.00004 3.12927 d16 3.15810 -0.00010 -0.00057 -0.00054 -0.00110 3.15700 d17 3.15914 0.00049 -0.00164 0.00064 -0.00099 3.15814 d18 4.43203 0.00481 0.02415 0.02022 0.04437 4.47640 d19 3.65966 -0.00010 0.00271 0.02413 0.02685 3.68650 d20 1.58914 0.00007 0.00310 0.02554 0.02864 1.61778 d21 5.70460 0.00014 0.00128 0.02573 0.02701 5.73162 d22 2.86431 -0.00024 0.00107 -0.00323 -0.00216 2.86215 d23 0.81080 0.00004 0.00119 -0.00157 -0.00038 0.81042 d24 4.94663 -0.00113 0.00097 -0.00385 -0.00287 4.94375 d25 3.14019 0.00014 0.00115 0.00689 0.00804 3.14823 d26 1.05421 0.00004 0.00032 0.00800 0.00832 1.06253 d27 5.23050 -0.00024 0.00129 0.00652 0.00780 5.23830 d28 3.09457 -0.00040 0.00092 -0.00509 -0.00416 3.09041 d29 1.02979 -0.00014 0.00112 -0.00426 -0.00314 1.02665 d30 5.15039 -0.00119 0.00072 -0.00621 -0.00549 5.14490 d31 2.73436 0.00001 0.00148 0.00928 0.01076 2.74512 d32 0.67449 0.00003 0.00159 0.01088 0.01246 0.68695 d33 4.79800 0.00107 0.00168 0.01297 0.01465 4.81265 d34 3.19842 0.00017 -0.00010 -0.00387 -0.00397 3.19445 d35 1.10253 -0.00011 -0.00075 -0.00403 -0.00478 1.09775 d36 5.26264 -0.00032 -0.00085 -0.00673 -0.00758 5.25506 d37 2.16204 -0.00001 0.00162 0.00708 0.00870 2.17074 d38 6.35989 -0.00002 0.00165 0.00726 0.00892 6.36881 d39 4.27093 0.00001 0.00159 0.00704 0.00863 4.27956 d5 6.35322 0.00775 0.01788 0.02745 0.04533 6.39855 d9 2.61799 -0.03121 0.00000 0.00000 0.00000 2.61799 Item Value Threshold Converged? Maximum Force 0.010754 0.002500 NO RMS Force 0.002163 0.001667 NO Maximum Displacement 0.045328 0.010000 NO RMS Displacement 0.008486 0.006667 NO Predicted change in Energy=-5.838361D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.367382( 1) 3 3 N 2 1.338670( 2) 1 121.514( 42) 4 4 C 3 1.347116( 3) 2 119.216( 43) 1 -0.112( 82) 0 5 5 C 4 1.360466( 4) 3 121.432( 44) 2 0.413( 83) 0 6 6 C 1 1.399910( 5) 2 121.464( 45) 3 -1.227( 84) 0 7 7 C 6 1.528363( 6) 1 123.156( 46) 2 174.636( 85) 0 8 8 Si 7 1.937242( 7) 6 118.341( 47) 1 366.610( 86) 0 9 9 C 8 1.899544( 8) 7 111.260( 48) 6 311.020( 87) 0 10 10 C 8 1.882927( 9) 7 108.802( 49) 6 196.498( 88) 0 11 11 C 8 1.881500( 10) 7 110.382( 50) 6 73.443( 89) 0 12 12 Si 7 1.961744( 11) 6 112.660( 51) 1 150.000( 90) 0 13 13 C 12 1.879279( 12) 7 113.538( 52) 6 199.274( 91) 0 14 14 C 12 1.893826( 13) 7 109.242( 53) 6 80.906( 92) 0 15 15 C 12 1.885658( 14) 7 109.327( 54) 6 319.043( 93) 0 16 16 C 3 1.495337( 15) 2 121.206( 55) 1 179.873( 94) 0 17 17 H 1 1.063361( 16) 2 117.565( 56) 3 180.365( 95) 0 18 18 H 2 1.068741( 17) 1 121.436( 57) 6 179.294( 96) 0 19 19 H 4 1.069429( 18) 3 116.683( 58) 2 180.883( 97) 0 20 20 H 5 1.064641( 19) 4 117.724( 59) 3 180.948( 98) 0 21 21 H 7 1.101751( 20) 6 102.477( 60) 1 256.479( 99) 0 22 22 H 9 1.088203( 21) 8 107.735( 61) 7 211.221(100) 0 23 23 H 9 1.085585( 22) 8 115.471( 62) 7 92.692(101) 0 24 24 H 9 1.088541( 23) 8 112.262( 63) 7 328.397(102) 0 25 25 H 10 1.088373( 24) 8 108.338( 64) 7 163.989(103) 0 26 26 H 10 1.088826( 25) 8 112.001( 65) 7 46.434(104) 0 27 27 H 10 1.081994( 26) 8 114.254( 66) 7 283.256(105) 0 28 28 H 11 1.087925( 27) 8 110.536( 67) 7 180.380(106) 0 29 29 H 11 1.087070( 28) 8 111.933( 68) 7 60.878(107) 0 30 30 H 11 1.088814( 29) 8 112.284( 69) 7 300.132(108) 0 31 31 H 13 1.089309( 30) 12 107.355( 70) 7 177.067(109) 0 32 32 H 13 1.085333( 31) 12 113.806( 71) 7 58.823(110) 0 33 33 H 13 1.085175( 32) 12 112.896( 72) 7 294.781(111) 0 34 34 H 14 1.088528( 33) 12 108.418( 73) 7 157.284(112) 0 35 35 H 14 1.088043( 34) 12 112.561( 74) 7 39.360(113) 0 36 36 H 14 1.087160( 35) 12 114.661( 75) 7 275.745(114) 0 37 37 H 15 1.088317( 36) 12 109.474( 76) 7 183.028(115) 0 38 38 H 15 1.085370( 37) 12 114.251( 77) 7 62.897(116) 0 39 39 H 15 1.087751( 38) 12 110.993( 78) 7 301.093(117) 0 40 40 H 16 1.079133( 39) 3 108.987( 79) 2 124.374(118) 0 41 41 H 16 1.077656( 40) 3 108.806( 80) 2 364.906(119) 0 42 42 H 16 1.079325( 41) 3 109.017( 81) 2 245.201(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.367382 3 7 0 1.141228 0.000000 2.067121 4 6 0 2.316353 -0.002308 1.408489 5 6 0 2.367701 0.003724 0.049006 6 6 0 1.193807 0.025578 -0.730697 7 6 0 1.244424 -0.092980 -2.253614 8 14 0 -0.427494 -0.091961 -3.232182 9 6 0 -1.666742 -1.319269 -2.479689 10 6 0 -0.114217 -0.746969 -4.969489 11 6 0 -1.169610 1.636782 -3.259667 12 14 0 2.769051 0.862100 -3.035774 13 6 0 2.564969 1.229326 -4.867490 14 6 0 4.322977 -0.209220 -2.880323 15 6 0 2.989592 2.514146 -2.153836 16 6 0 1.133182 0.002831 3.562434 17 1 0 -0.942639 0.006010 -0.492069 18 1 0 -0.911833 -0.008294 1.924785 19 1 0 3.202385 -0.016935 2.007164 20 1 0 3.327934 -0.014123 -0.410446 21 1 0 1.576395 -1.133212 -2.400474 22 1 0 -2.290819 -1.697193 -3.287084 23 1 0 -2.344887 -0.903991 -1.740662 24 1 0 -1.174236 -2.182220 -2.035082 25 1 0 -1.071864 -1.012921 -5.413041 26 1 0 0.491224 -1.651908 -4.961213 27 1 0 0.357504 -0.035545 -5.634368 28 1 0 -2.112154 1.638892 -3.802977 29 1 0 -0.513707 2.352498 -3.748811 30 1 0 -1.372343 2.015015 -2.258989 31 1 0 3.436011 1.802307 -5.183040 32 1 0 1.689767 1.827787 -5.099463 33 1 0 2.536746 0.332183 -5.477360 34 1 0 5.038117 0.110453 -3.636152 35 1 0 4.123254 -1.263222 -3.062061 36 1 0 4.835329 -0.129302 -1.924799 37 1 0 3.800724 3.069374 -2.620978 38 1 0 3.227564 2.427774 -1.098404 39 1 0 2.092979 3.124095 -2.238981 40 1 0 1.706437 -0.839380 3.918223 41 1 0 0.114840 -0.082586 3.904525 42 1 0 1.560362 0.929322 3.914674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367382 0.000000 3 N 2.361227 1.338670 0.000000 4 C 2.710966 2.316719 1.347116 0.000000 5 C 2.368211 2.710007 2.361576 1.360466 0.000000 6 C 1.399910 2.414076 2.798429 2.415989 1.409412 7 C 2.576046 3.829993 4.322967 3.816838 2.563817 8 Si 3.261626 4.620302 5.527383 5.391897 4.311434 9 C 3.266092 4.395276 5.504421 5.719909 4.941795 10 C 5.026612 6.381766 7.186654 6.865916 5.648783 11 C 3.830466 5.045455 6.032719 6.052291 5.111434 12 Si 4.198426 5.272442 5.425179 4.550122 3.227035 13 C 5.637621 6.853024 7.185201 6.400519 5.070793 14 C 5.198861 6.064231 5.885958 4.739542 3.528372 15 C 4.460672 5.259046 5.249177 4.413156 3.397274 16 C 3.738321 2.470296 1.495337 2.457519 3.724005 17 H 1.063361 2.084745 3.300303 3.772695 3.354270 18 H 2.129861 1.068741 2.058006 3.269218 3.778100 19 H 3.779453 3.265713 2.062098 1.069429 2.128734 20 H 3.353179 3.773064 3.304575 2.081336 1.064641 21 H 3.087307 4.238623 4.629573 4.041618 2.814025 22 H 4.351234 5.458238 6.582319 6.793164 5.976991 23 H 3.057057 3.996953 5.241127 5.697135 5.122045 24 H 3.206629 4.209236 5.191486 5.366043 4.654793 25 H 5.610340 6.938950 7.866169 7.683399 6.534381 26 H 5.252022 6.559056 7.249054 6.828278 5.600409 27 H 5.645810 7.010961 7.741345 7.310268 6.028530 28 H 4.648634 5.820633 6.908583 7.033106 6.130306 29 H 4.455528 5.654518 6.488307 6.336568 5.314383 30 H 3.323649 4.369688 5.393844 5.579109 4.833224 31 H 6.474441 7.613311 7.815317 6.925209 5.634757 32 H 5.674561 6.929372 7.416308 6.789352 5.503956 33 H 6.045403 7.307251 7.679649 6.897490 5.538698 34 H 6.214211 7.101420 6.908348 5.733159 4.552241 35 H 5.288967 6.181983 6.066030 4.984036 3.790231 36 H 5.205956 5.851118 5.440453 4.179973 3.162719 37 H 5.544013 6.306629 6.202600 5.279695 4.310518 38 H 4.185421 4.731950 4.501936 3.608339 2.816368 39 H 4.376479 5.210219 5.404472 4.809192 3.879055 40 H 4.355337 3.181710 2.109644 2.715042 4.014840 41 H 3.907086 2.541083 2.106264 3.329159 4.466303 42 H 4.315443 3.128429 2.110158 2.778565 4.056097 6 7 8 9 10 6 C 0.000000 7 C 1.528363 0.000000 8 Si 2.983263 1.937242 0.000000 9 C 3.612524 3.166983 1.899544 0.000000 10 C 4.502790 3.106379 1.882927 2.989476 0.000000 11 C 3.818037 3.135567 1.881500 3.097377 3.117630 12 Si 2.914540 1.961744 3.341663 4.974321 3.826434 13 C 4.521300 3.213204 3.657166 5.486739 3.330794 14 C 3.803646 3.143845 4.764926 6.104871 4.933810 15 C 3.382771 3.138897 4.430699 6.040091 5.310029 16 C 4.293619 5.817900 6.972194 6.789313 8.655167 17 H 2.149821 2.809997 2.789837 2.496261 4.615252 18 H 3.389167 4.702726 5.180337 4.657030 6.979459 19 H 3.395892 4.689736 6.374355 6.748061 7.759285 20 H 2.158387 2.782894 4.698030 5.561651 5.759370 21 H 2.068168 1.101751 2.406556 3.249435 3.099547 22 H 4.652491 4.017400 2.460033 1.088203 2.910499 23 H 3.795587 3.715375 2.561332 1.085585 3.927577 24 H 3.490476 3.203529 2.521875 1.088541 3.434287 25 H 5.304346 4.024110 2.453473 3.008701 1.088373 26 H 4.604872 3.213824 2.503403 3.305364 1.088826 27 H 4.974849 3.495629 2.527826 3.962010 1.081994 28 H 4.792814 4.082466 2.481882 3.271116 3.323378 29 H 4.176024 3.362589 2.499943 4.052411 3.355048 30 H 3.588685 3.360229 2.505832 3.354524 4.069183 31 H 5.292221 4.120280 4.724486 6.564330 4.375904 32 H 4.751847 3.462158 3.413936 5.294651 3.146526 33 H 4.942499 3.499057 3.742651 5.420575 2.906907 34 H 4.819501 4.042883 5.484256 6.952456 5.390687 35 H 3.959536 3.211030 4.702137 5.819480 4.675571 36 H 3.835434 3.606111 5.422910 6.633314 5.843771 37 H 4.431012 4.082904 5.314642 7.012369 5.950356 38 H 3.168899 3.409040 4.925598 6.316844 6.019286 39 H 3.561494 3.327136 4.205027 5.825541 5.226139 40 H 4.756407 6.233951 7.499373 7.248580 9.072748 41 H 4.760373 6.260890 7.157290 6.742522 8.901798 42 H 4.746640 6.260407 7.488133 7.507213 9.194701 11 12 13 14 15 11 C 0.000000 12 Si 4.020362 0.000000 13 C 4.086343 1.879279 0.000000 14 C 5.806904 1.893826 3.018086 0.000000 15 C 4.392219 1.885658 3.032324 3.118079 0.000000 16 C 7.383339 6.852062 8.638166 7.192278 6.513731 17 H 3.220331 4.580390 5.739698 5.785913 4.951228 18 H 5.445297 6.238080 7.730127 7.108633 6.182149 19 H 7.041920 5.137286 7.015721 5.017990 4.874995 20 H 5.574177 2.823555 4.689725 2.669918 3.089664 21 H 3.993948 2.409835 3.555986 2.937300 3.919333 22 H 3.517563 5.675863 5.885650 6.791304 6.848530 23 H 3.184993 5.563160 6.199579 6.800142 6.349097 24 H 4.010537 5.081219 5.800245 5.901399 6.277533 25 H 3.415773 4.890781 4.307186 6.013726 6.289519 26 H 4.058215 3.900776 3.551156 4.592797 5.610634 27 H 3.281457 3.657050 2.657235 4.831139 5.054000 28 H 1.087925 5.001817 4.814189 6.758529 5.432638 29 H 1.087070 3.675079 3.462832 5.541677 3.852685 30 H 1.088814 4.368495 4.787903 6.145725 4.391659 31 H 4.993847 2.437125 1.089309 3.183623 3.143578 32 H 3.405491 2.521155 1.085333 4.000972 3.292014 33 H 4.511897 2.509207 1.085175 3.198178 4.001481 34 H 6.403694 2.464566 2.980693 1.088528 3.488761 35 H 6.038499 2.520228 3.449727 1.088043 4.047044 36 H 6.400017 2.546890 3.957251 1.087160 3.232185 37 H 5.211953 2.471529 3.155896 3.330042 1.088317 38 H 4.963050 2.532779 4.010153 3.365843 1.085370 39 H 3.728054 2.491701 3.274444 4.061428 1.087751 40 H 8.119429 7.237559 9.066719 7.311881 7.054256 41 H 7.478748 7.490328 9.201766 7.984899 7.191033 42 H 7.708723 7.055081 8.844526 7.422957 6.432820 16 17 18 19 20 16 C 0.000000 17 H 4.555001 0.000000 18 H 2.619943 2.417093 0.000000 19 H 2.588601 4.840240 4.115052 0.000000 20 H 4.538832 4.271401 4.840347 2.420870 0.000000 21 H 6.086320 3.359370 5.115133 4.828788 2.877579 22 H 7.844090 3.539858 5.649563 7.812018 6.532852 23 H 6.406412 2.086476 4.036263 6.753170 5.894254 24 H 6.436677 2.687540 4.524970 6.339009 5.254486 25 H 9.298017 5.027015 7.408007 8.620942 6.736600 26 H 8.706482 4.977741 7.217133 7.653876 5.607027 27 H 9.229534 5.304275 7.665034 8.153938 6.009432 28 H 8.213292 3.872490 6.079576 8.046355 6.620897 29 H 7.854137 4.036875 6.158046 7.249470 5.612823 30 H 6.649473 2.709751 4.670097 6.577007 5.443079 31 H 9.220870 6.663668 8.526617 7.420462 5.107715 32 H 8.869538 5.610393 7.712300 7.496344 5.297462 33 H 9.154034 6.088155 8.173149 7.522171 5.139993 34 H 8.190222 6.757633 8.144939 5.935753 3.653139 35 H 7.377490 5.820574 7.196915 5.300781 3.037079 36 H 6.620655 5.954490 6.918368 4.259045 2.139807 37 H 7.399597 6.034562 7.234928 5.594910 3.823341 38 H 5.655987 4.860369 5.675272 3.952441 2.538941 39 H 6.657320 4.689258 6.014791 5.396907 3.836283 40 H 1.079133 5.213729 3.394089 2.562503 4.695495 41 H 1.077656 4.522848 2.231356 3.624531 5.380300 42 H 1.079325 5.151399 3.309159 2.688910 4.766661 21 22 23 24 25 21 H 0.000000 22 H 4.007430 0.000000 23 H 3.983006 1.738825 0.000000 24 H 2.966463 1.746287 1.758116 0.000000 25 H 4.012892 2.544360 3.888292 3.576079 0.000000 26 H 2.829139 3.247233 4.356013 3.408407 1.748055 27 H 3.626105 3.909531 4.818512 4.461984 1.745665 28 H 4.822548 3.380463 3.282310 4.313472 3.272098 29 H 4.282138 4.446494 4.241533 4.892528 3.795688 30 H 4.315831 3.959932 3.120113 4.207869 4.382549 31 H 4.451755 6.974075 7.252089 6.858606 5.319713 32 H 4.008106 5.617407 5.917988 5.802853 3.974237 33 H 3.540746 5.676359 6.270675 5.651804 3.851689 34 H 3.880351 7.556635 7.689650 6.812716 6.461514 35 H 2.634595 6.432674 6.611504 5.473815 5.707802 36 H 3.443074 7.422674 7.224234 6.351497 6.916903 37 H 4.760040 7.763423 7.370964 7.257598 6.942828 38 H 4.135501 7.228985 6.524214 6.442457 6.995682 39 H 4.291573 6.600078 6.014022 6.234842 6.099656 40 H 6.326862 8.284344 6.959913 6.748581 9.737636 41 H 6.556902 7.753283 6.212335 6.430327 9.438793 42 H 6.643448 8.578782 7.113005 7.249781 9.884695 26 27 28 29 30 26 H 0.000000 27 H 1.756032 0.000000 28 H 4.352982 3.500992 0.000000 29 H 4.302914 3.164977 1.751342 0.000000 30 H 4.921506 4.311653 1.752908 1.752347 0.000000 31 H 4.544511 3.613668 5.719564 4.237924 5.631659 32 H 3.682919 2.352244 4.021338 2.637210 4.180892 33 H 2.896063 2.215619 5.111098 4.046581 5.335805 34 H 5.053309 5.091396 7.313708 5.988506 6.827732 35 H 4.116976 4.722798 6.917480 5.920005 6.449290 36 H 5.514471 5.815549 7.410910 6.172402 6.576091 37 H 6.222538 5.529629 6.197219 4.516661 5.291817 38 H 6.249213 5.905942 6.037354 4.585568 4.761982 39 H 5.725939 4.952156 4.725998 3.109624 3.638532 40 H 8.998963 9.680794 8.963281 8.596543 7.468896 41 H 9.011423 9.542095 8.205399 8.055946 6.678364 42 H 9.305224 9.672747 8.576305 8.065742 6.920520 31 32 33 34 35 31 H 0.000000 32 H 1.748429 0.000000 33 H 1.748304 1.759834 0.000000 34 H 2.796780 4.037569 3.113851 0.000000 35 H 3.790557 4.430260 3.300907 1.747437 0.000000 36 H 4.037987 4.878858 4.256424 1.739924 1.756756 37 H 2.881429 3.484331 4.153164 3.364065 4.366917 38 H 4.137501 4.328196 4.903467 3.884359 4.275706 39 H 3.495475 3.166284 4.298698 4.439365 4.903879 40 H 9.633428 9.403868 9.504681 8.310888 7.398988 41 H 9.857324 9.338186 9.698321 9.007649 8.123707 42 H 9.329982 9.059727 9.461512 8.353460 7.749226 36 37 38 39 40 36 H 0.000000 37 H 3.433162 0.000000 38 H 3.131530 1.748827 0.000000 39 H 4.266590 1.750802 1.753015 0.000000 40 H 6.665965 7.900984 6.176947 7.332784 0.000000 41 H 7.501081 8.130362 6.404706 7.206838 1.762415 42 H 6.778314 7.232827 5.491436 6.555012 1.774728 41 42 41 H 0.000000 42 H 1.764539 0.000000 Interatomic angles: C1-C2-N3=121.5144 C2-N3-C4=119.2159 N3-C4-C5=121.4318 C2-C1-C6=121.4638 C1-C6-C7=123.1563 C6-C7-Si8=118.3406 C7-Si8-C9=111.2597 C7-Si8-C10=108.8018 C9-Si8-C10=104.4356 C7-Si8-C11=110.3815 C9-Si8-C11=110.0058 C10-Si8-C11=111.8248 C6-C7-Si12=112.6598 Si8-C7-Si12=117.9746 C7-Si12-C13=113.5377 C7-Si12-C14=109.2419 C13-Si12-C14=106.2394 C7-Si12-C15=109.3268 C13-Si12-C15=107.2999 C14-Si12-C15=111.1771 C2-N3-C16=121.206 C4-N3-C16=119.5781 C2-C1-H17=117.5646 C6-C1-H17=120.952 C1-C2-H18=121.4364 N3-C2-H18=117.0473 N3-C4-H19=116.6829 C5-C4-H19=121.8835 C4-C5-H20=117.7239 C6-C7-H21=102.4766 Si8-C7-H21=101.1401 Si12-C7-H21= 99.9244 Si8-C9-H22=107.7347 Si8-C9-H23=115.4712 H22-C9-H23=106.2421 Si8-C9-H24=112.2617 H22-C9-H24=106.6905 H23-C9-H24=107.9292 Si8-C10-H25=108.3384 Si8-C10-H26=112.0007 H25-C10-H26=106.8143 Si8-C10-H27=114.2538 H25-C10-H27=107.0885 H26-C10-H27=107.9818 Si8-C11-H28=110.5361 Si8-C11-H29=111.9331 H28-C11-H29=107.2624 Si8-C11-H30=112.2837 H28-C11-H30=107.2767 H29-C11-H30=107.288 Si12-C13-H31=107.3553 Si12-C13-H32=113.8063 H31-C13-H32=107.029 Si12-C13-H33=112.8956 H31-C13-H33=107.0292 H32-C13-H33=108.3471 Si12-C14-H34=108.4177 Si12-C14-H35=112.5609 H34-C14-H35=106.8042 Si12-C14-H36=114.6612 H34-C14-H36=106.2052 H35-C14-H36=107.7297 Si12-C15-H37=109.474 Si12-C15-H38=114.2508 H37-C15-H38=107.1324 Si12-C15-H39=110.9932 H37-C15-H39=107.1377 H38-C15-H39=107.5458 N3-C16-H40=108.9873 N3-C16-H41=108.8063 H40-C16-H41=109.6005 N3-C16-H42=109.0167 H40-C16-H42=110.6153 H41-C16-H42=109.782 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.633995 1.191093 0.152965 2 6 0 -2.998046 1.185566 0.248189 3 7 0 -3.712118 0.080074 0.003190 4 6 0 -3.071762 -1.052084 -0.347354 5 6 0 -1.715899 -1.097757 -0.449430 6 6 0 -0.920107 0.033988 -0.180529 7 6 0 0.590288 0.021793 -0.413878 8 14 0 1.590037 1.640907 -0.050725 9 6 0 0.772934 3.151553 -0.862242 10 6 0 3.273956 1.514055 -0.883637 11 6 0 1.746002 1.912506 1.804525 12 14 0 1.414375 -1.694306 0.059750 13 6 0 3.269589 -1.584362 0.338648 14 6 0 1.164267 -2.920238 -1.361909 15 6 0 0.644365 -2.336743 1.656642 16 6 0 -5.203482 0.081075 0.112122 17 1 0 -1.129468 2.102320 0.367106 18 1 0 -3.541845 2.066472 0.513700 19 1 0 -3.682429 -1.906826 -0.547807 20 1 0 -1.272280 -2.019085 -0.745771 21 1 0 0.661050 -0.030265 -1.512120 22 1 0 1.561310 3.855207 -1.122086 23 1 0 0.073612 3.696765 -0.235993 24 1 0 0.263527 2.896302 -1.789751 25 1 0 3.711712 2.509678 -0.924371 26 1 0 3.195361 1.162270 -1.911066 27 1 0 3.979195 0.877605 -0.365681 28 1 0 2.301378 2.824852 2.011314 29 1 0 2.273641 1.096282 2.291451 30 1 0 0.776454 2.006861 2.290931 31 1 0 3.611280 -2.572370 0.644723 32 1 0 3.554186 -0.892038 1.124548 33 1 0 3.817071 -1.323406 -0.561224 34 1 0 1.930048 -3.690546 -1.290508 35 1 0 1.276353 -2.454880 -2.339006 36 1 0 0.209331 -3.439736 -1.350212 37 1 0 1.136908 -3.261676 1.950470 38 1 0 -0.417742 -2.548679 1.585648 39 1 0 0.783578 -1.627287 2.469350 40 1 0 -5.624006 -0.257183 -0.822367 41 1 0 -5.536266 1.085637 0.315720 42 1 0 -5.497563 -0.571880 0.919655 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5503508 0.3029769 0.2258310 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1415.5244770320 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65734938 A.U. after 12 cycles Convg = 0.6201D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001747946 0.010141785 -0.001169944 2 6 -0.000294416 -0.000316612 -0.000709605 3 7 0.000780718 -0.000058581 0.000221257 4 6 -0.000315628 -0.000145094 0.000547150 5 6 0.000528422 0.001413170 -0.001634160 6 6 -0.001554122 -0.010800776 0.001683736 7 6 0.006731623 -0.006073441 0.000798030 8 14 -0.000547005 0.001732332 -0.000306866 9 6 0.000802795 -0.001342104 -0.000718752 10 6 -0.000217972 0.000305187 -0.000367004 11 6 0.000182046 0.000071988 0.000560968 12 14 -0.003882027 0.004686898 -0.000193599 13 6 0.000081263 -0.000082794 -0.000225077 14 6 0.000446895 0.000998634 0.000386842 15 6 0.000459519 -0.000476681 0.000098956 16 6 0.000035847 0.000054952 -0.000002922 17 1 -0.000062246 -0.000546205 0.000010963 18 1 0.000014485 0.000033019 0.000033169 19 1 0.000005798 0.000012118 -0.000004548 20 1 0.000594112 -0.000349191 -0.000655821 21 1 -0.000274156 -0.000510488 0.000159831 22 1 -0.000054717 -0.000036283 0.000348060 23 1 0.000043464 0.001186428 0.000303037 24 1 -0.000072165 -0.000064194 0.000105177 25 1 0.000028023 -0.000053760 0.000124406 26 1 0.000076020 -0.000033633 -0.000023306 27 1 -0.000671616 -0.000328450 0.000244914 28 1 -0.000040583 -0.000020571 0.000032782 29 1 0.000303034 0.000201143 -0.000204552 30 1 -0.000111818 -0.000067193 -0.000120414 31 1 -0.000086761 0.000142978 0.000167623 32 1 -0.000139429 0.000040080 0.000043782 33 1 0.000436431 0.000362906 0.000089650 34 1 -0.000000824 -0.000035953 0.000079825 35 1 -0.000477364 0.000050397 -0.000161297 36 1 -0.000479284 -0.000205969 0.000404494 37 1 -0.000094529 0.000016395 -0.000040124 38 1 0.000032151 -0.000003751 0.000378563 39 1 -0.000437050 0.000096800 -0.000294998 40 1 -0.000006667 0.000001201 -0.000000495 41 1 -0.000010158 0.000011450 -0.000006012 42 1 -0.000004167 -0.000008136 0.000016283 ------------------------------------------------------------------- Cartesian Forces: Max 0.010800776 RMS 0.001714301 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.002196( 1) 3 N 2 0.000577( 2) 1 -0.006303( 42) 4 C 3 0.001562( 3) 2 -0.000897( 43) 1 0.003871( 82) 0 5 C 4 0.002335( 4) 3 0.001979( 44) 2 0.002376( 83) 0 6 C 1 -0.001527( 5) 2 -0.009883( 45) 3 0.004518( 84) 0 7 C 6 -0.001641( 6) 1 0.004112( 46) 2 0.002159( 85) 0 8 Si 7 0.000254( 7) 6 -0.006471( 47) 1 0.005519( 86) 0 9 C 8 -0.000289( 8) 7 -0.002236( 48) 6 0.001077( 87) 0 10 C 8 -0.000073( 9) 7 0.003185( 49) 6 0.000536( 88) 0 11 C 8 0.000035( 10) 7 -0.001594( 50) 6 -0.000016( 89) 0 12 Si 7 -0.000790( 11) 6 -0.009848( 51) 1 -0.024375( 90) 0 13 C 12 -0.000015( 12) 7 0.002176( 52) 6 0.000687( 91) 0 14 C 12 -0.000817( 13) 7 -0.001455( 53) 6 -0.002482( 92) 0 15 C 12 -0.000260( 14) 7 -0.000912( 54) 6 0.000079( 93) 0 16 C 3 0.000007( 15) 2 0.000004( 55) 1 -0.000137( 94) 0 17 H 1 0.000047( 16) 2 -0.000074( 56) 3 -0.000974( 95) 0 18 H 2 0.000005( 17) 1 0.000073( 57) 6 -0.000057( 96) 0 19 H 4 0.000002( 18) 3 0.000014( 58) 2 -0.000022( 97) 0 20 H 5 0.000825( 19) 4 0.000665( 59) 3 0.000606( 98) 0 21 H 7 0.000378( 20) 6 -0.000449( 60) 1 0.000843( 99) 0 22 H 9 -0.000214( 21) 8 0.000566( 61) 7 -0.000119( 100) 0 23 H 9 0.000633( 22) 8 -0.002152( 62) 7 0.000020( 101) 0 24 H 9 0.000061( 23) 8 0.000238( 63) 7 0.000109( 102) 0 25 H 10 -0.000062( 24) 8 -0.000156( 64) 7 -0.000191( 103) 0 26 H 10 0.000070( 25) 8 0.000044( 65) 7 -0.000087( 104) 0 27 H 10 -0.000659( 26) 8 0.000106( 66) 7 -0.000794( 105) 0 28 H 11 0.000019( 27) 8 -0.000022( 67) 7 0.000100( 106) 0 29 H 11 0.000407( 28) 8 -0.000186( 68) 7 0.000014( 107) 0 30 H 11 -0.000113( 29) 8 0.000060( 69) 7 -0.000254( 108) 0 31 H 13 -0.000043( 30) 12 -0.000244( 70) 7 -0.000394( 109) 0 32 H 13 0.000125( 31) 12 -0.000157( 71) 7 -0.000070( 110) 0 33 H 13 -0.000362( 32) 12 0.000171( 72) 7 -0.000829( 111) 0 34 H 14 -0.000067( 33) 12 0.000102( 73) 7 0.000054( 112) 0 35 H 14 0.000066( 34) 12 -0.001021( 74) 7 0.000140( 113) 0 36 H 14 0.000115( 35) 12 -0.000659( 75) 7 0.001056( 114) 0 37 H 15 -0.000045( 36) 12 -0.000001( 76) 7 0.000182( 115) 0 38 H 15 0.000375( 37) 12 0.000052( 77) 7 -0.000098( 116) 0 39 H 15 0.000438( 38) 12 -0.000575( 78) 7 -0.000255( 117) 0 40 H 16 -0.000005( 39) 3 0.000002( 79) 2 -0.000009( 118) 0 41 H 16 0.000007( 40) 3 -0.000017( 80) 2 -0.000024( 119) 0 42 H 16 -0.000003( 41) 3 0.000037( 81) 2 0.000001( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.024375077 RMS 0.002938586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 6 out of a maximum of 130 on scan point 6 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 3 4 5 6 Trust test= 8.73D-01 RLast= 9.30D-02 DXMaxT set to 1.00D-01 Maximum step size ( 0.100) exceeded in linear search. -- Step size scaled by 0.946 Quartic linear search produced a step of 1.08020. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.58398 -0.00220 0.00041 0.00000 0.00041 2.58439 r2 2.52972 0.00058 -0.00017 0.00000 -0.00017 2.52955 r3 2.54568 0.00156 -0.00014 0.00000 -0.00014 2.54554 r4 2.57091 0.00234 0.00027 0.00000 0.00027 2.57117 r5 2.64545 -0.00153 -0.00055 0.00000 -0.00055 2.64490 r6 2.88819 -0.00164 0.00417 0.00000 0.00417 2.89235 r7 3.66086 0.00025 0.00307 0.00000 0.00307 3.66392 r8 3.58962 -0.00029 0.00153 0.00000 0.00153 3.59115 r9 3.55822 -0.00007 -0.00011 0.00000 -0.00011 3.55811 r10 3.55552 0.00004 -0.00028 0.00000 -0.00028 3.55524 r11 3.70716 -0.00079 0.00067 0.00000 0.00067 3.70783 r12 3.55132 -0.00002 0.00032 0.00000 0.00032 3.55164 r13 3.57881 -0.00082 -0.00015 0.00000 -0.00015 3.57866 r14 3.56338 -0.00026 0.00078 0.00000 0.00078 3.56415 r15 2.82578 0.00001 0.00012 0.00000 0.00012 2.82589 r16 2.00946 0.00005 -0.00043 0.00000 -0.00043 2.00903 r17 2.01963 0.00000 0.00002 0.00000 0.00002 2.01964 r18 2.02093 0.00000 -0.00001 0.00000 -0.00001 2.02092 r19 2.01188 0.00082 -0.00017 0.00000 -0.00017 2.01171 r20 2.08201 0.00038 -0.00044 0.00000 -0.00044 2.08156 r21 2.05641 -0.00021 -0.00024 0.00000 -0.00024 2.05617 r22 2.05146 0.00063 0.00044 0.00000 0.00044 2.05190 r23 2.05704 0.00006 0.00002 0.00000 0.00002 2.05706 r24 2.05673 -0.00006 0.00009 0.00000 0.00009 2.05681 r25 2.05758 0.00007 0.00006 0.00000 0.00006 2.05764 r26 2.04467 -0.00066 -0.00066 0.00000 -0.00066 2.04401 r27 2.05588 0.00002 0.00001 0.00000 0.00001 2.05589 r28 2.05426 0.00041 0.00005 0.00000 0.00005 2.05431 r29 2.05756 -0.00011 -0.00012 0.00000 -0.00012 2.05744 r30 2.05849 -0.00004 0.00009 0.00000 0.00009 2.05858 r31 2.05098 0.00013 0.00012 0.00000 0.00012 2.05110 r32 2.05068 -0.00036 -0.00049 0.00000 -0.00049 2.05020 r33 2.05702 -0.00007 -0.00006 0.00000 -0.00006 2.05696 r34 2.05610 0.00007 0.00013 0.00000 0.00013 2.05623 r35 2.05444 0.00011 -0.00020 0.00000 -0.00020 2.05424 r36 2.05662 -0.00004 0.00010 0.00000 0.00010 2.05673 r37 2.05105 0.00038 -0.00046 0.00000 -0.00046 2.05059 r38 2.05555 0.00044 0.00007 0.00000 0.00007 2.05562 r39 2.03927 0.00000 -0.00004 0.00000 -0.00004 2.03922 r40 2.03648 0.00001 0.00000 0.00000 0.00000 2.03648 r41 2.03963 0.00000 0.00001 0.00000 0.00001 2.03964 a1 2.12083 -0.00630 0.00023 0.00000 0.00023 2.12106 a2 2.08071 -0.00090 0.00003 0.00000 0.00003 2.08074 a3 2.11939 0.00198 -0.00024 0.00000 -0.00024 2.11914 a4 2.11994 -0.00988 -0.00035 0.00000 -0.00035 2.11959 a5 2.14948 0.00411 0.00165 0.00000 0.00165 2.15114 a6 2.06543 -0.00647 -0.00532 0.00000 -0.00532 2.06011 a7 1.94185 -0.00224 0.00083 0.00000 0.00083 1.94268 a8 1.89895 0.00319 0.00405 0.00000 0.00405 1.90300 a9 1.92652 -0.00159 -0.00120 0.00000 -0.00120 1.92532 a10 1.96628 -0.00985 -0.00265 0.00000 -0.00265 1.96364 a11 1.98161 0.00218 0.00583 0.00000 0.00583 1.98744 a12 1.90663 -0.00146 0.00002 0.00000 0.00002 1.90665 a13 1.90811 -0.00091 0.00207 0.00000 0.00207 1.91019 a14 2.11544 0.00000 -0.00002 0.00000 -0.00002 2.11542 a15 2.05189 -0.00007 -0.00075 0.00000 -0.00075 2.05114 a16 2.11946 0.00007 -0.00026 0.00000 -0.00026 2.11921 a17 2.03650 0.00001 0.00013 0.00000 0.00013 2.03663 a18 2.05467 0.00066 -0.00041 0.00000 -0.00041 2.05426 a19 1.78855 -0.00045 -0.00018 0.00000 -0.00018 1.78838 a20 1.88033 0.00057 -0.00072 0.00000 -0.00072 1.87961 a21 2.01535 -0.00215 -0.00084 0.00000 -0.00084 2.01451 a22 1.95934 0.00024 0.00158 0.00000 0.00158 1.96092 a23 1.89086 -0.00016 -0.00252 0.00000 -0.00252 1.88835 a24 1.95478 0.00004 0.00011 0.00000 0.00011 1.95489 a25 1.99411 0.00011 0.00224 0.00000 0.00224 1.99634 a26 1.92922 -0.00002 -0.00051 0.00000 -0.00051 1.92871 a27 1.95360 -0.00019 0.00012 0.00000 0.00012 1.95373 a28 1.95972 0.00006 -0.00032 0.00000 -0.00032 1.95940 a29 1.87370 -0.00024 -0.00231 0.00000 -0.00231 1.87139 a30 1.98629 -0.00016 0.00108 0.00000 0.00108 1.98737 a31 1.97040 0.00017 0.00094 0.00000 0.00094 1.97134 a32 1.89225 0.00010 0.00068 0.00000 0.00068 1.89292 a33 1.96456 -0.00102 -0.00461 0.00000 -0.00461 1.95995 a34 2.00122 -0.00066 0.00478 0.00000 0.00478 2.00599 a35 1.91068 0.00000 -0.00360 0.00000 -0.00360 1.90708 a36 1.99405 0.00005 0.00522 0.00000 0.00522 1.99927 a37 1.93720 -0.00057 -0.00097 0.00000 -0.00097 1.93623 a38 1.90219 0.00000 -0.00016 0.00000 -0.00016 1.90202 a39 1.89903 -0.00002 -0.00001 0.00000 -0.00001 1.89901 a40 1.90270 0.00004 -0.00002 0.00000 -0.00002 1.90268 d1 -0.00196 0.00387 0.00078 0.00000 0.00078 -0.00118 d2 0.00720 0.00238 -0.00019 0.00000 -0.00019 0.00701 d3 -0.02142 0.00452 0.00016 0.00000 0.00016 -0.02126 d4 3.04797 0.00216 -0.00204 0.00000 -0.00204 3.04593 d6 5.42833 0.00108 -0.01472 0.00000 -0.01472 5.41361 d7 3.42954 0.00054 -0.01379 0.00000 -0.01379 3.41575 d8 1.28183 -0.00002 -0.01594 0.00000 -0.01594 1.26588 d10 3.47799 0.00069 0.01474 0.00000 0.01474 3.49273 d11 1.41208 -0.00248 0.01478 0.00000 0.01478 1.42686 d12 5.56835 0.00008 0.01186 0.00000 0.01186 5.58021 d13 3.13938 -0.00014 -0.00056 0.00000 -0.00056 3.13881 d14 3.14797 -0.00097 -0.00144 0.00000 -0.00144 3.14652 d15 3.12927 -0.00006 0.00005 0.00000 0.00005 3.12931 d16 3.15700 -0.00002 -0.00119 0.00000 -0.00119 3.15581 d17 3.15814 0.00061 -0.00107 0.00000 -0.00107 3.15707 d18 4.47640 0.00084 0.04793 0.00000 0.04793 4.52432 d19 3.68650 -0.00012 0.02900 0.00000 0.02900 3.71551 d20 1.61778 0.00002 0.03093 0.00000 0.03093 1.64871 d21 5.73162 0.00011 0.02918 0.00000 0.02918 5.76079 d22 2.86215 -0.00019 -0.00233 0.00000 -0.00233 2.85982 d23 0.81042 -0.00009 -0.00041 0.00000 -0.00041 0.81001 d24 4.94375 -0.00079 -0.00310 0.00000 -0.00310 4.94065 d25 3.14823 0.00010 0.00869 0.00000 0.00869 3.15692 d26 1.06253 0.00001 0.00898 0.00000 0.00898 1.07151 d27 5.23830 -0.00025 0.00843 0.00000 0.00843 5.24673 d28 3.09041 -0.00039 -0.00450 0.00000 -0.00450 3.08591 d29 1.02665 -0.00007 -0.00339 0.00000 -0.00339 1.02325 d30 5.14490 -0.00083 -0.00593 0.00000 -0.00593 5.13897 d31 2.74512 0.00005 0.01163 0.00000 0.01163 2.75675 d32 0.68695 0.00014 0.01346 0.00000 0.01346 0.70042 d33 4.81265 0.00106 0.01582 0.00000 0.01582 4.82848 d34 3.19445 0.00018 -0.00429 0.00000 -0.00429 3.19016 d35 1.09775 -0.00010 -0.00516 0.00000 -0.00516 1.09259 d36 5.25506 -0.00026 -0.00819 0.00000 -0.00819 5.24686 d37 2.17074 -0.00001 0.00940 0.00000 0.00940 2.18014 d38 6.36881 -0.00002 0.00963 0.00000 0.00963 6.37844 d39 4.27956 0.00000 0.00932 0.00000 0.00932 4.28888 d5 6.39855 0.00552 0.04896 0.00000 0.04896 6.44751 d9 2.61799 -0.02438 0.00000 0.00000 0.00000 2.61799 Item Value Threshold Converged? Maximum Force 0.009883 0.002500 NO RMS Force 0.001927 0.001667 NO Maximum Displacement 0.048963 0.010000 NO RMS Displacement 0.009167 0.006667 NO Predicted change in Energy=-2.018259D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.367598( 1) 3 3 N 2 1.338581( 2) 1 121.528( 42) 4 4 C 3 1.347043( 3) 2 119.217( 43) 1 -0.068( 82) 0 5 5 C 4 1.360607( 4) 3 121.418( 44) 2 0.402( 83) 0 6 6 C 1 1.399621( 5) 2 121.444( 45) 3 -1.218( 84) 0 7 7 C 6 1.530568( 6) 1 123.251( 46) 2 174.519( 85) 0 8 8 Si 7 1.938865( 7) 6 118.036( 47) 1 369.415( 86) 0 9 9 C 8 1.900352( 8) 7 111.307( 48) 6 310.177( 87) 0 10 10 C 8 1.882869( 9) 7 109.034( 49) 6 195.708( 88) 0 11 11 C 8 1.881353( 10) 7 110.313( 50) 6 72.530( 89) 0 12 12 Si 7 1.962097( 11) 6 112.508( 51) 1 150.000( 90) 0 13 13 C 12 1.879446( 12) 7 113.872( 52) 6 200.118( 91) 0 14 14 C 12 1.893744( 13) 7 109.243( 53) 6 81.753( 92) 0 15 15 C 12 1.886069( 14) 7 109.446( 54) 6 319.722( 93) 0 16 16 C 3 1.495398( 15) 2 121.205( 55) 1 179.841( 94) 0 17 17 H 1 1.063132( 16) 2 117.522( 56) 3 180.283( 95) 0 18 18 H 2 1.068749( 17) 1 121.422( 57) 6 179.296( 96) 0 19 19 H 4 1.069424( 18) 3 116.690( 58) 2 180.814( 97) 0 20 20 H 5 1.064553( 19) 4 117.700( 59) 3 180.887( 98) 0 21 21 H 7 1.101516( 20) 6 102.466( 60) 1 259.225( 99) 0 22 22 H 9 1.088078( 21) 8 107.694( 61) 7 212.883(100) 0 23 23 H 9 1.085817( 22) 8 115.423( 62) 7 94.464(101) 0 24 24 H 9 1.088551( 23) 8 112.352( 63) 7 330.069(102) 0 25 25 H 10 1.088420( 24) 8 108.194( 64) 7 163.856(103) 0 26 26 H 10 1.088856( 25) 8 112.007( 65) 7 46.410(104) 0 27 27 H 10 1.081644( 26) 8 114.382( 66) 7 283.078(105) 0 28 28 H 11 1.087931( 27) 8 110.507( 67) 7 180.878(106) 0 29 29 H 11 1.087096( 28) 8 111.940( 68) 7 61.393(107) 0 30 30 H 11 1.088750( 29) 8 112.266( 69) 7 300.615(108) 0 31 31 H 13 1.089355( 30) 12 107.223( 70) 7 176.810(109) 0 32 32 H 13 1.085395( 31) 12 113.868( 71) 7 58.628(110) 0 33 33 H 13 1.084917( 32) 12 112.949( 72) 7 294.441(111) 0 34 34 H 14 1.088495( 33) 12 108.456( 73) 7 157.950(112) 0 35 35 H 14 1.088111( 34) 12 112.297( 74) 7 40.131(113) 0 36 36 H 14 1.087057( 35) 12 114.935( 75) 7 276.651(114) 0 37 37 H 15 1.088372( 36) 12 109.268( 76) 7 182.782(115) 0 38 38 H 15 1.085128( 37) 12 114.550( 77) 7 62.601(116) 0 39 39 H 15 1.087788( 38) 12 110.938( 78) 7 300.623(117) 0 40 40 H 16 1.079111( 39) 3 108.978( 79) 2 124.913(118) 0 41 41 H 16 1.077657( 40) 3 108.805( 80) 2 365.458(119) 0 42 42 H 16 1.079331( 41) 3 109.016( 81) 2 245.735(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.367598 3 7 0 1.140992 0.000000 2.067553 4 6 0 2.316222 -0.001389 1.409254 5 6 0 2.367587 0.005355 0.049635 6 6 0 1.193823 0.025383 -0.730124 7 6 0 1.247741 -0.095751 -2.254938 8 14 0 -0.423015 -0.013778 -3.235270 9 6 0 -1.713648 -1.199421 -2.500523 10 6 0 -0.142360 -0.658448 -4.981933 11 6 0 -1.093381 1.744089 -3.237464 12 14 0 2.774727 0.861313 -3.030930 13 6 0 2.576773 1.255079 -4.857971 14 6 0 4.324078 -0.218769 -2.892352 15 6 0 3.005455 2.505684 -2.136466 16 6 0 1.132573 0.003554 3.562923 17 1 0 -0.942814 0.004650 -0.491254 18 1 0 -0.911984 -0.008187 1.924772 19 1 0 3.202188 -0.014913 2.008045 20 1 0 3.327962 -0.010775 -0.409379 21 1 0 1.531555 -1.150169 -2.399814 22 1 0 -2.332143 -1.563112 -3.318512 23 1 0 -2.394508 -0.758200 -1.778891 24 1 0 -1.257640 -2.074407 -2.040741 25 1 0 -1.112739 -0.879114 -5.422759 26 1 0 0.424502 -1.588095 -4.987558 27 1 0 0.354421 0.040344 -5.641366 28 1 0 -2.038863 1.790760 -3.773633 29 1 0 -0.412246 2.437949 -3.723666 30 1 0 -1.273335 2.118225 -2.230977 31 1 0 3.450593 1.831032 -5.160314 32 1 0 1.704027 1.859104 -5.085016 33 1 0 2.550359 0.367654 -5.481530 34 1 0 5.043589 0.113417 -3.638526 35 1 0 4.116675 -1.266676 -3.099380 36 1 0 4.834421 -0.167261 -1.933921 37 1 0 3.821538 3.055848 -2.601098 38 1 0 3.240768 2.415656 -1.080992 39 1 0 2.114071 3.123237 -2.222171 40 1 0 1.713411 -0.833245 3.919118 41 1 0 0.114987 -0.091184 3.904814 42 1 0 1.551295 0.934061 3.914752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367598 0.000000 3 N 2.361491 1.338581 0.000000 4 C 2.711252 2.316597 1.347043 0.000000 5 C 2.368114 2.709710 2.361474 1.360607 0.000000 6 C 1.399621 2.413772 2.798291 2.416078 1.409307 7 C 2.578908 3.832596 4.324869 3.817965 2.564241 8 Si 3.262837 4.622286 5.528675 5.392141 4.310270 9 C 3.260033 4.397449 5.518595 5.741210 4.960975 10 C 5.027273 6.385167 7.195540 6.879217 5.661902 11 C 3.836469 5.044197 6.014771 6.021966 5.080011 12 Si 4.198513 5.271435 5.422682 4.546396 3.223089 13 C 5.640467 6.853663 7.183285 6.397243 5.068547 14 C 5.206842 6.073935 5.897504 4.752110 3.540250 15 C 4.458218 5.252588 5.237218 4.396885 3.381946 16 C 3.738603 2.470260 1.495398 2.457507 3.724038 17 H 1.063132 2.084287 3.299964 3.772703 3.354298 18 H 2.129913 1.068749 2.057951 3.269116 3.777819 19 H 3.779746 3.265640 2.062110 1.069424 2.128929 20 H 3.353064 3.772677 3.304262 2.081137 1.064553 21 H 3.070449 4.226339 4.629557 4.055170 2.834428 22 H 4.346807 5.462769 6.596642 6.811612 5.990990 23 H 3.077823 4.026032 5.279182 5.738294 5.157914 24 H 3.170086 4.183491 5.189863 5.382598 4.673045 25 H 5.605117 6.936856 7.871271 7.694451 6.545383 26 H 5.251474 6.564317 7.267049 6.856782 5.629207 27 H 5.652633 7.018036 7.749049 7.318583 6.036684 28 H 4.648020 5.813437 6.887507 7.002920 6.100972 29 H 4.469813 5.659904 6.472585 6.304108 5.280415 30 H 3.329492 4.365547 5.365930 5.534344 4.787664 31 H 6.472103 7.607425 7.805703 6.914029 5.625794 32 H 5.676034 6.927929 7.411647 6.783197 5.499212 33 H 6.056952 7.317790 7.688312 6.904630 5.546029 34 H 6.220091 7.107175 6.913933 5.738624 4.557981 35 H 5.306377 6.205269 6.095601 5.017007 3.820165 36 H 5.209573 5.856589 5.448045 4.188754 3.170104 37 H 5.541486 6.300231 6.190302 5.262661 4.294865 38 H 4.184079 4.725840 4.489743 3.591409 2.801841 39 H 4.377437 5.206760 5.394741 4.794936 3.866079 40 H 4.357701 3.184388 2.109563 2.711970 4.012991 41 H 3.907571 2.541457 2.106307 3.328862 4.466088 42 H 4.313267 3.125216 2.110204 2.781672 4.058074 6 7 8 9 10 6 C 0.000000 7 C 1.530568 0.000000 8 Si 2.981855 1.938865 0.000000 9 C 3.617713 3.169893 1.900352 0.000000 10 C 4.508979 3.112155 1.882869 2.986469 0.000000 11 C 3.804209 3.135477 1.881353 3.097106 3.117659 12 Si 2.914060 1.962097 3.321611 4.967240 3.824328 13 C 4.523696 3.219760 3.638940 5.476299 3.327256 14 C 3.812261 3.144087 4.763875 6.129384 4.950629 15 C 3.378121 3.141825 4.394254 6.010847 5.293123 16 C 4.293539 5.819847 6.973922 6.805402 8.664771 17 H 2.150048 2.814105 2.792875 2.465995 4.609405 18 H 3.388809 4.705534 5.183161 4.652412 6.979809 19 H 3.395986 4.690354 6.374516 6.774636 7.775598 20 H 2.158410 2.782198 4.696328 5.586018 5.776752 21 H 2.069747 1.101516 2.410336 3.247139 3.116267 22 H 4.653548 4.012469 2.460109 1.088078 2.894915 23 H 3.819691 3.732484 2.561638 1.085817 3.916835 24 H 3.483749 3.199670 2.523825 1.088551 3.449550 25 H 5.306521 4.027482 2.451455 3.000525 1.088420 26 H 4.617458 3.220563 2.503452 3.302741 1.088856 27 H 4.982482 3.504917 2.529157 3.959650 1.081644 28 H 4.778051 4.082539 2.481362 3.266154 3.324956 29 H 4.166681 3.366356 2.499921 4.052183 3.353169 30 H 3.566429 3.355307 2.505411 3.357575 4.069002 31 H 5.289609 4.123865 4.702548 6.551910 4.374774 32 H 4.752676 3.469726 3.384310 5.264474 3.123754 33 H 4.953100 3.510336 3.745948 5.433589 2.924589 34 H 4.825687 4.045558 5.482934 6.977023 5.412447 35 H 3.978172 3.211686 4.711370 5.861384 4.696097 36 H 3.839296 3.601728 5.418275 6.653090 5.856619 37 H 4.425963 4.083728 5.276458 6.982530 5.931008 38 H 3.166464 3.414304 4.895546 6.295243 6.009410 39 H 3.559461 3.333690 4.159813 5.780510 5.197010 40 H 4.756329 6.235360 7.511399 7.286330 9.094127 41 H 4.760265 6.263042 7.160743 6.752809 8.908551 42 H 4.746404 6.262406 7.477909 7.507819 9.195409 11 12 13 14 15 11 C 0.000000 12 Si 3.972935 0.000000 13 C 4.041683 1.879446 0.000000 14 C 5.772414 1.893744 3.014790 0.000000 15 C 4.311923 1.886069 3.025619 3.119739 0.000000 16 C 7.364074 6.849184 8.635015 7.204561 6.500106 17 H 3.254225 4.583005 5.746240 5.792696 4.954869 18 H 5.454545 6.237536 7.731292 7.117961 6.177341 19 H 7.004381 5.132422 7.010435 5.031310 4.854800 20 H 5.534065 2.817647 4.685792 2.683405 3.069106 21 H 3.996082 2.447416 3.594473 2.984674 3.950569 22 H 3.532518 5.660447 5.865969 6.803980 6.814858 23 H 3.175188 5.559804 6.184469 6.831557 6.319843 24 H 4.005002 5.085166 5.807322 5.943417 6.257826 25 H 3.414247 4.884908 4.299566 6.033075 6.262276 26 H 4.058355 3.918106 3.568291 4.633749 5.616856 27 H 3.282929 3.653252 2.651064 4.835535 5.038870 28 H 1.087931 4.958441 4.771461 6.730667 5.351316 29 H 1.087096 3.622494 3.408822 5.493814 3.768883 30 H 1.088750 4.313532 4.740195 6.101638 4.297337 31 H 4.934837 2.435452 1.089355 3.179357 3.130009 32 H 3.354425 2.522153 1.085395 3.998749 3.287206 33 H 4.495247 2.509876 1.084917 3.192775 3.995965 34 H 6.362574 2.465006 2.979198 1.088495 3.483263 35 H 6.019007 2.516713 3.438486 1.088111 4.048791 36 H 6.363278 2.550241 3.958547 1.087057 3.245115 37 H 5.126607 2.469120 3.144151 3.325732 1.088372 38 H 4.887353 2.536816 4.006669 3.375615 1.085128 39 H 3.636017 2.491357 3.263671 4.062299 1.087788 40 H 8.107860 7.231949 9.063321 7.320470 7.034766 41 H 7.472651 7.489060 9.201045 7.995886 7.183008 42 H 7.668419 7.052984 8.838288 7.440027 6.418865 16 17 18 19 20 16 C 0.000000 17 H 4.554512 0.000000 18 H 2.619902 2.416258 0.000000 19 H 2.588686 4.840240 4.115021 0.000000 20 H 4.538625 4.271588 4.839980 2.420697 0.000000 21 H 6.086419 3.331473 5.096769 4.848612 2.913268 22 H 7.862115 3.518736 5.650370 7.835685 6.550541 23 H 6.446359 2.085034 4.059252 6.798263 5.931347 24 H 6.436776 2.611992 4.484868 6.365866 5.286555 25 H 9.303924 5.012948 7.401691 8.636103 6.753356 26 H 8.726135 4.962171 7.215443 7.689532 5.646038 27 H 9.237197 5.311096 7.671544 8.162495 6.018160 28 H 8.190065 3.894294 6.080945 8.009799 6.585328 29 H 7.836270 4.080555 6.175611 7.206468 5.565061 30 H 6.620385 2.757368 4.682142 6.523028 5.387281 31 H 9.209113 6.666169 8.521341 7.406388 5.096928 32 H 8.863209 5.616708 7.711512 7.487852 5.291048 33 H 9.162140 6.102203 8.184277 7.527613 5.145346 34 H 8.195669 6.764183 8.150701 5.940622 3.658715 35 H 7.409765 5.832410 7.218955 5.337507 3.071719 36 H 6.629341 5.957120 6.923582 4.269249 2.148985 37 H 7.385269 6.038236 7.230356 5.572913 3.801504 38 H 5.641690 4.864473 5.670536 3.930814 2.519173 39 H 6.645531 4.697468 6.013316 5.378356 3.818610 40 H 1.079111 5.216223 3.398652 2.557016 4.692453 41 H 1.077657 4.522560 2.232067 3.624137 5.379771 42 H 1.079331 5.147550 3.303875 2.694724 4.769420 21 22 23 24 25 21 H 0.000000 22 H 3.992830 0.000000 23 H 3.994141 1.738449 0.000000 24 H 2.960196 1.746047 1.758817 0.000000 25 H 4.025414 2.526391 3.864624 3.589953 0.000000 26 H 2.848467 3.222643 4.350987 3.427803 1.747903 27 H 3.648373 3.896709 4.807598 4.476093 1.745208 28 H 4.825384 3.397294 3.256175 4.307290 3.271933 29 H 4.290167 4.456303 4.234014 4.889610 3.792164 30 H 4.310257 3.981966 3.120134 4.196975 4.381473 31 H 4.493398 6.953595 7.232106 6.866706 5.313923 32 H 4.036803 5.578778 5.880368 5.788920 3.942852 33 H 3.583116 5.678497 6.279235 5.683621 3.869907 34 H 3.932612 7.570639 7.716428 6.858934 6.486061 35 H 2.680636 6.459345 6.663163 5.536822 5.735422 36 H 3.477368 7.431361 7.254699 6.384499 6.931626 37 H 4.793236 7.727695 7.339088 7.240964 6.913233 38 H 4.168430 7.203778 6.505134 6.427865 6.975634 39 H 4.316582 6.552302 5.965681 6.198134 6.055979 40 H 6.329488 8.323611 7.024809 6.774035 9.760117 41 H 6.548011 7.767333 6.248759 6.416144 9.440962 42 H 6.649673 8.581205 7.130967 7.239399 9.877944 26 27 28 29 30 26 H 0.000000 27 H 1.756186 0.000000 28 H 4.354129 3.504311 0.000000 29 H 4.301929 3.164468 1.751351 0.000000 30 H 4.921199 4.312532 1.753013 1.752660 0.000000 31 H 4.569191 3.608914 5.662035 4.165793 5.565878 32 H 3.678296 2.332135 3.966563 2.582043 4.132477 33 H 2.930568 2.225944 5.099324 4.019109 5.315189 34 H 5.104018 5.099511 7.279620 5.931007 6.775248 35 H 4.159407 4.724886 6.906025 5.884310 6.423697 36 H 5.548951 5.818819 7.379730 6.125179 6.528121 37 H 6.229065 5.509755 6.108976 4.423448 5.193636 38 H 6.262797 5.896619 5.959473 4.508740 4.667768 39 H 5.718274 4.928641 4.629190 3.017679 3.533362 40 H 9.031056 9.696024 8.952284 8.580867 7.446845 41 H 9.022795 9.550089 8.193860 8.054080 6.667598 42 H 9.321055 9.672158 8.528449 8.028861 6.866641 31 32 33 34 35 31 H 0.000000 32 H 1.748414 0.000000 33 H 1.747878 1.760093 0.000000 34 H 2.793506 4.036389 3.110867 0.000000 35 H 3.779803 4.419742 3.286186 1.747714 0.000000 36 H 4.039525 4.882102 4.253069 1.740175 1.755610 37 H 2.861356 3.476477 4.139948 3.350757 4.361147 38 H 4.126339 4.324757 4.902622 3.884772 4.289600 39 H 3.476890 3.156271 4.290338 4.432511 4.904207 40 H 9.620409 9.398046 9.513928 8.312897 7.431208 41 H 9.848743 9.335187 9.707988 9.013044 8.151933 42 H 9.314973 9.048473 9.466206 8.361914 7.786043 36 37 38 39 40 36 H 0.000000 37 H 3.443760 0.000000 38 H 3.152566 1.748675 0.000000 39 H 4.279108 1.750305 1.752828 0.000000 40 H 6.666507 7.879243 6.155427 7.316401 0.000000 41 H 7.507974 8.122144 6.396329 7.202000 1.762333 42 H 6.796971 7.218885 5.477856 6.539958 1.774731 41 42 41 H 0.000000 42 H 1.764711 0.000000 Interatomic angles: C1-C2-N3=121.5275 C2-N3-C4=119.2173 N3-C4-C5=121.4179 C2-C1-C6=121.4435 C1-C6-C7=123.2511 C6-C7-Si8=118.0355 C7-Si8-C9=111.3073 C7-Si8-C10=109.0337 C9-Si8-C10=104.2577 C7-Si8-C11=110.3126 C9-Si8-C11=109.9628 C10-Si8-C11=111.8356 C6-C7-Si12=112.5082 Si8-C7-Si12=116.7459 C7-Si12-C13=113.8717 C7-Si12-C14=109.2428 C13-Si12-C14=106.0694 C7-Si12-C15=109.4456 C13-Si12-C15=106.9326 C14-Si12-C15=111.2516 C2-N3-C16=121.2049 C4-N3-C16=119.5778 C2-C1-H17=117.5215 C6-C1-H17=121.0176 C1-C2-H18=121.4217 N3-C2-H18=117.0489 N3-C4-H19=116.6902 C5-C4-H19=121.8906 C4-C5-H20=117.7004 C6-C7-H21=102.4664 Si8-C7-H21=101.3031 Si12-C7-H21=102.3793 Si8-C9-H22=107.6937 Si8-C9-H23=115.423 H22-C9-H23=106.2016 Si8-C9-H24=112.3524 H22-C9-H24=106.6774 H23-C9-H24=107.9745 Si8-C10-H25=108.1942 Si8-C10-H26=112.0068 H25-C10-H26=106.7954 Si8-C10-H27=114.382 H25-C10-H27=107.0695 H26-C10-H27=108.0188 Si8-C11-H28=110.5071 Si8-C11-H29=111.9402 H28-C11-H29=107.2609 Si8-C11-H30=112.2655 H28-C11-H30=107.2902 H29-C11-H30=107.3185 Si12-C13-H31=107.2228 Si12-C13-H32=113.8681 H31-C13-H32=107.0199 Si12-C13-H33=112.9493 H31-C13-H33=107.0064 H32-C13-H33=108.3848 Si12-C14-H34=108.4565 Si12-C14-H35=112.2966 H34-C14-H35=106.8262 Si12-C14-H36=114.9349 H34-C14-H36=106.2368 H35-C14-H36=107.63 Si12-C15-H37=109.2677 Si12-C15-H38=114.5497 H37-C15-H38=107.1322 Si12-C15-H39=110.9377 H37-C15-H39=107.0872 H38-C15-H39=107.5438 N3-C16-H40=108.9779 N3-C16-H41=108.8054 H40-C16-H41=109.5945 N3-C16-H42=109.0158 H40-C16-H42=110.6169 H41-C16-H42=109.7974 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.637874 1.198862 0.116177 2 6 0 -3.001317 1.191398 0.222440 3 7 0 -3.714347 0.079797 0.003969 4 6 0 -3.073812 -1.057302 -0.329570 5 6 0 -1.718490 -1.101366 -0.440969 6 6 0 -0.923926 0.037694 -0.201477 7 6 0 0.586241 0.022673 -0.450092 8 14 0 1.592145 1.630522 -0.047379 9 6 0 0.785834 3.163480 -0.829197 10 6 0 3.280287 1.521934 -0.874169 11 6 0 1.738168 1.860468 1.814150 12 14 0 1.412981 -1.684801 0.050764 13 6 0 3.267327 -1.576924 0.337256 14 6 0 1.171292 -2.931187 -1.354360 15 6 0 0.644356 -2.307438 1.656627 16 6 0 -5.204789 0.078958 0.125613 17 1 0 -1.135194 2.115802 0.307972 18 1 0 -3.545277 2.075757 0.475900 19 1 0 -3.683625 -1.917511 -0.508004 20 1 0 -1.274904 -2.027420 -0.721910 21 1 0 0.645976 0.000389 -1.549761 22 1 0 1.581668 3.855522 -1.096854 23 1 0 0.109327 3.714934 -0.183260 24 1 0 0.254224 2.927749 -1.749396 25 1 0 3.715767 2.519313 -0.889941 26 1 0 3.206999 1.194204 -1.909944 27 1 0 3.984727 0.875887 -0.367867 28 1 0 2.288887 2.770182 2.043764 29 1 0 2.267069 1.035669 2.285052 30 1 0 0.765850 1.940105 2.297504 31 1 0 3.601310 -2.561572 0.662247 32 1 0 3.551665 -0.872974 1.112942 33 1 0 3.821239 -1.335383 -0.563791 34 1 0 1.931107 -3.705226 -1.262890 35 1 0 1.300034 -2.477771 -2.335087 36 1 0 0.212927 -3.444241 -1.352080 37 1 0 1.138925 -3.228968 1.957855 38 1 0 -0.417956 -2.520105 1.595229 39 1 0 0.789070 -1.589404 2.460846 40 1 0 -5.631859 -0.286547 -0.795526 41 1 0 -5.539355 1.087745 0.303829 42 1 0 -5.489717 -0.552305 0.953427 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5533088 0.3028331 0.2260475 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1416.3644451710 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65754973 A.U. after 12 cycles Convg = 0.6408D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001648808 0.009693991 -0.000941160 2 6 -0.000286799 -0.000325657 -0.000631536 3 7 0.000771673 -0.000009837 0.000153530 4 6 -0.000328129 -0.000007640 0.000566870 5 6 0.000396182 0.001202110 -0.001553640 6 6 -0.000862530 -0.010612706 0.001601925 7 6 0.003873427 -0.003507838 0.000994052 8 14 -0.001012391 0.000931738 0.000074821 9 6 0.000734883 -0.001509173 -0.000774662 10 6 -0.000172300 0.000200823 -0.000311458 11 6 0.000335350 0.000191792 0.000445402 12 14 -0.002469251 0.002373711 0.000213515 13 6 -0.000237131 0.000161232 -0.000172994 14 6 0.000492253 0.000835706 0.000309113 15 6 0.000016086 -0.000442384 0.000097311 16 6 0.000013608 0.000040809 -0.000000492 17 1 -0.000128158 -0.000618066 -0.000108440 18 1 0.000020639 0.000012106 0.000049871 19 1 0.000004115 -0.000035873 -0.000003487 20 1 0.000631975 -0.000427997 -0.000771196 21 1 0.001465267 0.000711077 -0.000804803 22 1 -0.000125034 -0.000084081 0.000397213 23 1 0.000159924 0.001303438 0.000353944 24 1 -0.000131320 -0.000072841 0.000050383 25 1 0.000047425 -0.000051508 0.000084438 26 1 0.000120391 0.000021353 -0.000003640 27 1 -0.000473346 -0.000303510 0.000164765 28 1 -0.000011486 -0.000030335 0.000025479 29 1 0.000146751 0.000241526 -0.000117562 30 1 -0.000120088 -0.000099012 -0.000061514 31 1 -0.000099446 0.000121508 0.000197033 32 1 0.000109150 -0.000038837 -0.000062427 33 1 0.000263125 0.000114104 0.000015021 34 1 0.000067907 -0.000052050 0.000084442 35 1 -0.000456856 0.000065688 -0.000223160 36 1 -0.000608424 -0.000048552 0.000547006 37 1 -0.000103587 -0.000025567 -0.000060584 38 1 0.000032165 -0.000123896 0.000362405 39 1 -0.000411106 0.000198846 -0.000196508 40 1 -0.000006088 0.000002023 0.000001338 41 1 -0.000009071 0.000012739 -0.000003779 42 1 -0.000000949 -0.000008962 0.000013163 ------------------------------------------------------------------- Cartesian Forces: Max 0.010612706 RMS 0.001478398 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.002179( 1) 3 N 2 0.000420( 2) 1 -0.006839( 42) 4 C 3 0.001474( 3) 2 -0.001483( 43) 1 0.002641( 82) 0 5 C 4 0.002366( 4) 3 0.001562( 44) 2 0.001747( 83) 0 6 C 1 -0.001371( 5) 2 -0.009997( 45) 3 0.003586( 84) 0 7 C 6 -0.001656( 6) 1 0.004319( 46) 2 0.001955( 85) 0 8 Si 7 0.000298( 7) 6 -0.006694( 47) 1 0.002740( 86) 0 9 C 8 -0.000197( 8) 7 -0.002157( 48) 6 0.001230( 87) 0 10 C 8 0.000035( 9) 7 0.001860( 49) 6 0.000582( 88) 0 11 C 8 0.000159( 10) 7 -0.001678( 50) 6 -0.000351( 89) 0 12 Si 7 -0.001558( 11) 6 -0.009490( 51) 1 -0.016784( 90) 0 13 C 12 0.000094( 12) 7 0.001280( 52) 6 0.000560( 91) 0 14 C 12 -0.000817( 13) 7 -0.001571( 53) 6 -0.002899( 92) 0 15 C 12 -0.000304( 14) 7 -0.002144( 54) 6 -0.000153( 93) 0 16 C 3 0.000010( 15) 2 -0.000037( 55) 1 -0.000118( 94) 0 17 H 1 0.000161( 16) 2 0.000077( 56) 3 -0.001102( 95) 0 18 H 2 0.000008( 17) 1 0.000108( 57) 6 -0.000021( 96) 0 19 H 4 0.000002( 18) 3 0.000010( 58) 2 0.000065( 97) 0 20 H 5 0.000909( 19) 4 0.000840( 59) 3 0.000748( 98) 0 21 H 7 -0.000197( 20) 6 0.001790( 60) 1 -0.003228( 99) 0 22 H 9 -0.000199( 21) 8 0.000759( 61) 7 -0.000132( 100) 0 23 H 9 0.000665( 22) 8 -0.002432( 62) 7 -0.000113( 101) 0 24 H 9 0.000025( 23) 8 0.000322( 63) 7 0.000004( 102) 0 25 H 10 -0.000066( 24) 8 -0.000071( 64) 7 -0.000157( 103) 0 26 H 10 0.000044( 25) 8 -0.000006( 65) 7 -0.000217( 104) 0 27 H 10 -0.000514( 26) 8 0.000208( 66) 7 -0.000488( 105) 0 28 H 11 -0.000004( 27) 8 -0.000050( 67) 7 0.000063( 106) 0 29 H 11 0.000299( 28) 8 0.000137( 68) 7 -0.000009( 107) 0 30 H 11 -0.000071( 29) 8 -0.000051( 69) 7 -0.000285( 108) 0 31 H 13 -0.000070( 30) 12 -0.000291( 70) 7 -0.000386( 109) 0 32 H 13 -0.000096( 31) 12 0.000179( 71) 7 0.000037( 110) 0 33 H 13 -0.000108( 32) 12 0.000053( 72) 7 -0.000500( 111) 0 34 H 14 -0.000029( 33) 12 0.000218( 73) 7 0.000095( 112) 0 35 H 14 0.000066( 34) 12 -0.001006( 74) 7 0.000262( 113) 0 36 H 14 0.000194( 35) 12 -0.001160( 75) 7 0.001046( 114) 0 37 H 15 -0.000065( 36) 12 -0.000092( 76) 7 0.000183( 115) 0 38 H 15 0.000370( 37) 12 -0.000194( 77) 7 -0.000085( 116) 0 39 H 15 0.000465( 38) 12 -0.000300( 78) 7 -0.000186( 117) 0 40 H 16 -0.000004( 39) 3 0.000006( 79) 2 -0.000007( 118) 0 41 H 16 0.000006( 40) 3 -0.000012( 80) 2 -0.000026( 119) 0 42 H 16 -0.000004( 41) 3 0.000031( 81) 2 -0.000006( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.016783852 RMS 0.002417806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 7 out of a maximum of 130 on scan point 6 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 3 4 6 7 Eigenvalues --- -0.00004 0.00037 0.00106 0.00178 0.00347 Eigenvalues --- 0.00460 0.00654 0.01504 0.03045 0.03606 Eigenvalues --- 0.04120 0.05543 0.07539 0.07609 0.07742 Eigenvalues --- 0.07795 0.07857 0.08028 0.08056 0.08155 Eigenvalues --- 0.08179 0.08402 0.08518 0.08802 0.09211 Eigenvalues --- 0.09437 0.10359 0.12110 0.12312 0.15663 Eigenvalues --- 0.16730 0.17300 0.17779 0.18323 0.18438 Eigenvalues --- 0.18633 0.19132 0.19539 0.19829 0.20008 Eigenvalues --- 0.20337 0.20520 0.20873 0.21765 0.22183 Eigenvalues --- 0.23033 0.24217 0.24312 0.26059 0.28269 Eigenvalues --- 0.29739 0.30006 0.30175 0.30306 0.31078 Eigenvalues --- 0.31173 0.31404 0.31690 0.31930 0.32325 Eigenvalues --- 0.32472 0.32616 0.32846 0.33417 0.33637 Eigenvalues --- 0.33733 0.34045 0.34117 0.34377 0.34964 Eigenvalues --- 0.35113 0.35160 0.35824 0.36399 0.37341 Eigenvalues --- 0.37642 0.38278 0.38320 0.38348 0.38396 Eigenvalues --- 0.38414 0.38474 0.38511 0.38521 0.38561 Eigenvalues --- 0.38611 0.38751 0.38871 0.39052 0.39187 Eigenvalues --- 0.39292 0.39468 0.39502 0.39756 0.40319 Eigenvalues --- 0.40708 0.40933 0.41154 0.41247 0.41318 Eigenvalues --- 0.41621 0.43692 0.44545 0.44677 0.47257 Eigenvalues --- 0.48077 0.48447 0.49253 0.51831 0.56218 Eigenvalues --- 0.57987 0.59948 0.61785 0.73901 0.79847 Eigenvalues --- 0.82605 2.06842 3.46132 24.159401000.00000 RFO step: Lambda=-5.82377966D-04. Quartic linear search produced a step of 0.04340. Maximum step size ( 0.100) exceeded in Quadratic search. -- Step size scaled by 0.692 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.58439 -0.00218 0.00002 -0.00036 -0.00034 2.58405 r2 2.52955 0.00042 -0.00001 0.00133 0.00132 2.53087 r3 2.54554 0.00147 -0.00001 -0.00033 -0.00034 2.54520 r4 2.57117 0.00237 0.00001 0.00066 0.00068 2.57185 r5 2.64490 -0.00137 -0.00002 0.00041 0.00038 2.64528 r6 2.89235 -0.00166 0.00018 -0.00108 -0.00090 2.89146 r7 3.66392 0.00030 0.00013 0.00215 0.00228 3.66621 r8 3.59115 -0.00020 0.00007 0.00083 0.00089 3.59204 r9 3.55811 0.00004 0.00000 0.00038 0.00038 3.55849 r10 3.55524 0.00016 -0.00001 0.00022 0.00020 3.55544 r11 3.70783 -0.00156 0.00003 -0.00210 -0.00207 3.70575 r12 3.55164 0.00009 0.00001 0.00026 0.00027 3.55191 r13 3.57866 -0.00082 -0.00001 -0.00210 -0.00210 3.57655 r14 3.56415 -0.00030 0.00003 -0.00032 -0.00029 3.56387 r15 2.82589 0.00001 0.00000 0.00004 0.00004 2.82594 r16 2.00903 0.00016 -0.00002 -0.00009 -0.00011 2.00892 r17 2.01964 0.00001 0.00000 0.00001 0.00002 2.01966 r18 2.02092 0.00000 0.00000 0.00006 0.00006 2.02098 r19 2.01171 0.00091 -0.00001 0.00045 0.00044 2.01216 r20 2.08156 -0.00020 -0.00002 -0.00085 -0.00087 2.08070 r21 2.05617 -0.00020 -0.00001 -0.00098 -0.00099 2.05517 r22 2.05190 0.00066 0.00002 0.00181 0.00183 2.05373 r23 2.05706 0.00002 0.00000 -0.00036 -0.00036 2.05671 r24 2.05681 -0.00007 0.00000 -0.00025 -0.00025 2.05657 r25 2.05764 0.00004 0.00000 0.00002 0.00003 2.05767 r26 2.04401 -0.00051 -0.00003 -0.00020 -0.00023 2.04378 r27 2.05589 0.00000 0.00000 0.00020 0.00020 2.05609 r28 2.05431 0.00030 0.00000 0.00028 0.00029 2.05460 r29 2.05744 -0.00007 -0.00001 -0.00036 -0.00036 2.05708 r30 2.05858 -0.00007 0.00000 -0.00013 -0.00013 2.05846 r31 2.05110 -0.00010 0.00001 -0.00012 -0.00011 2.05099 r32 2.05020 -0.00011 -0.00002 0.00018 0.00016 2.05036 r33 2.05696 -0.00003 0.00000 -0.00033 -0.00034 2.05662 r34 2.05623 0.00007 0.00001 0.00044 0.00045 2.05668 r35 2.05424 0.00019 -0.00001 -0.00053 -0.00054 2.05370 r36 2.05673 -0.00006 0.00000 -0.00001 0.00000 2.05672 r37 2.05059 0.00037 -0.00002 0.00058 0.00056 2.05116 r38 2.05562 0.00047 0.00000 0.00022 0.00022 2.05584 r39 2.03922 0.00000 0.00000 0.00005 0.00004 2.03927 r40 2.03648 0.00001 0.00000 -0.00001 -0.00001 2.03647 r41 2.03964 0.00000 0.00000 -0.00004 -0.00004 2.03960 a1 2.12106 -0.00684 0.00001 0.00051 0.00052 2.12157 a2 2.08074 -0.00148 0.00000 0.00070 0.00070 2.08143 a3 2.11914 0.00156 -0.00001 -0.00030 -0.00031 2.11883 a4 2.11959 -0.01000 -0.00002 -0.00249 -0.00251 2.11708 a5 2.15114 0.00432 0.00007 0.00224 0.00231 2.15345 a6 2.06011 -0.00669 -0.00023 -0.00524 -0.00547 2.05464 a7 1.94268 -0.00216 0.00004 -0.00666 -0.00662 1.93606 a8 1.90300 0.00186 0.00018 0.00209 0.00226 1.90526 a9 1.92532 -0.00168 -0.00005 0.00012 0.00007 1.92539 a10 1.96364 -0.00949 -0.00011 -0.01008 -0.01020 1.95344 a11 1.98744 0.00128 0.00025 -0.00338 -0.00312 1.98431 a12 1.90665 -0.00157 0.00000 0.00533 0.00533 1.91198 a13 1.91019 -0.00214 0.00009 -0.00251 -0.00242 1.90777 a14 2.11542 -0.00004 0.00000 -0.00036 -0.00036 2.11507 a15 2.05114 0.00008 -0.00003 0.00114 0.00111 2.05225 a16 2.11921 0.00011 -0.00001 0.00034 0.00032 2.11953 a17 2.03663 0.00001 0.00001 -0.00005 -0.00004 2.03659 a18 2.05426 0.00084 -0.00002 0.00187 0.00185 2.05611 a19 1.78838 0.00179 -0.00001 0.00746 0.00745 1.79583 a20 1.87961 0.00076 -0.00003 0.00801 0.00798 1.88759 a21 2.01451 -0.00243 -0.00004 -0.01559 -0.01563 1.99888 a22 1.96092 0.00032 0.00007 0.00523 0.00530 1.96622 a23 1.88835 -0.00007 -0.00011 0.00038 0.00027 1.88862 a24 1.95489 -0.00001 0.00000 0.00054 0.00055 1.95544 a25 1.99634 0.00021 0.00010 -0.00067 -0.00057 1.99577 a26 1.92871 -0.00005 -0.00002 -0.00229 -0.00231 1.92640 a27 1.95373 0.00014 0.00001 0.00090 0.00090 1.95463 a28 1.95940 -0.00005 -0.00001 0.00113 0.00111 1.96052 a29 1.87139 -0.00029 -0.00010 0.00010 0.00000 1.87139 a30 1.98737 0.00018 0.00005 -0.00127 -0.00123 1.98615 a31 1.97134 0.00005 0.00004 0.00118 0.00122 1.97256 a32 1.89292 0.00022 0.00003 0.00150 0.00153 1.89446 a33 1.95995 -0.00101 -0.00020 -0.00444 -0.00464 1.95530 a34 2.00599 -0.00116 0.00021 -0.00045 -0.00025 2.00575 a35 1.90708 -0.00009 -0.00016 -0.00018 -0.00034 1.90674 a36 1.99927 -0.00019 0.00023 0.00016 0.00039 1.99966 a37 1.93623 -0.00030 -0.00004 -0.00020 -0.00024 1.93599 a38 1.90202 0.00001 -0.00001 0.00018 0.00017 1.90219 a39 1.89901 -0.00001 0.00000 -0.00002 -0.00002 1.89899 a40 1.90268 0.00003 0.00000 -0.00001 -0.00001 1.90268 d1 -0.00118 0.00264 0.00003 -0.00301 -0.00298 -0.00416 d2 0.00701 0.00175 -0.00001 0.00312 0.00311 0.01013 d3 -0.02126 0.00359 0.00001 0.00050 0.00051 -0.02075 d4 3.04593 0.00196 -0.00009 0.00464 0.00455 3.05049 d6 5.41361 0.00123 -0.00064 -0.00132 -0.00196 5.41165 d7 3.41575 0.00058 -0.00060 -0.00704 -0.00764 3.40811 d8 1.26588 -0.00035 -0.00069 -0.00804 -0.00874 1.25715 d10 3.49273 0.00056 0.00064 -0.02062 -0.01998 3.47275 d11 1.42686 -0.00290 0.00064 -0.02556 -0.02492 1.40194 d12 5.58021 -0.00015 0.00051 -0.02274 -0.02222 5.55798 d13 3.13881 -0.00012 -0.00002 -0.00104 -0.00106 3.13775 d14 3.14652 -0.00110 -0.00006 -0.00545 -0.00551 3.14102 d15 3.12931 -0.00002 0.00000 -0.00014 -0.00014 3.12917 d16 3.15581 0.00006 -0.00005 0.00359 0.00354 3.15934 d17 3.15707 0.00075 -0.00005 0.00662 0.00657 3.16365 d18 4.52432 -0.00323 0.00208 0.00106 0.00314 4.52747 d19 3.71551 -0.00013 0.00126 0.02712 0.02837 3.74388 d20 1.64871 -0.00011 0.00134 0.03135 0.03269 1.68140 d21 5.76079 0.00000 0.00127 0.03727 0.03854 5.79933 d22 2.85982 -0.00016 -0.00010 -0.02812 -0.02822 2.83160 d23 0.81001 -0.00022 -0.00002 -0.02891 -0.02893 0.78108 d24 4.94065 -0.00049 -0.00013 -0.02804 -0.02817 4.91248 d25 3.15692 0.00006 0.00038 0.00804 0.00842 3.16534 d26 1.07151 -0.00001 0.00039 0.00951 0.00990 1.08141 d27 5.24673 -0.00028 0.00037 0.00647 0.00684 5.25357 d28 3.08591 -0.00039 -0.00020 0.00681 0.00661 3.09252 d29 1.02325 0.00004 -0.00015 0.00828 0.00813 1.03139 d30 5.13897 -0.00050 -0.00026 0.00844 0.00818 5.14715 d31 2.75675 0.00010 0.00050 0.01566 0.01617 2.77292 d32 0.70042 0.00026 0.00058 0.01702 0.01760 0.71802 d33 4.82848 0.00105 0.00069 0.01950 0.02018 4.84866 d34 3.19016 0.00018 -0.00019 -0.00382 -0.00401 3.18615 d35 1.09259 -0.00009 -0.00022 -0.00401 -0.00424 1.08836 d36 5.24686 -0.00019 -0.00036 -0.00453 -0.00488 5.24198 d37 2.18014 -0.00001 0.00041 -0.01267 -0.01226 2.16788 d38 6.37844 -0.00003 0.00042 -0.01298 -0.01257 6.36588 d39 4.28888 -0.00001 0.00040 -0.01251 -0.01211 4.27677 d5 6.44751 0.00274 0.00213 0.01409 0.01622 6.46373 d9 2.61799 -0.01678 0.00000 0.00000 0.00000 2.61799 Item Value Threshold Converged? Maximum Force 0.009997 0.002500 NO RMS Force 0.001878 0.001667 NO Maximum Displacement 0.038539 0.010000 NO RMS Displacement 0.009318 0.006667 NO Predicted change in Energy=-2.672635D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.367419( 1) 3 3 N 2 1.339280( 2) 1 121.557( 42) 4 4 C 3 1.346863( 3) 2 119.257( 43) 1 -0.238( 82) 0 5 5 C 4 1.360964( 4) 3 121.400( 44) 2 0.580( 83) 0 6 6 C 1 1.399824( 5) 2 121.300( 45) 3 -1.189( 84) 0 7 7 C 6 1.530094( 6) 1 123.384( 46) 2 174.780( 85) 0 8 8 Si 7 1.940074( 7) 6 117.722( 47) 1 370.345( 86) 0 9 9 C 8 1.900825( 8) 7 110.928( 48) 6 310.065( 87) 0 10 10 C 8 1.883071( 9) 7 109.163( 49) 6 195.270( 88) 0 11 11 C 8 1.881460( 10) 7 110.317( 50) 6 72.029( 89) 0 12 12 Si 7 1.961000( 11) 6 111.924( 51) 1 150.000( 90) 0 13 13 C 12 1.879588( 12) 7 113.693( 52) 6 198.974( 91) 0 14 14 C 12 1.892630( 13) 7 109.548( 53) 6 80.325( 92) 0 15 15 C 12 1.885918( 14) 7 109.307( 54) 6 318.449( 93) 0 16 16 C 3 1.495421( 15) 2 121.184( 55) 1 179.780( 94) 0 17 17 H 1 1.063072( 16) 2 117.585( 56) 3 179.967( 95) 0 18 18 H 2 1.068757( 17) 1 121.440( 57) 6 179.288( 96) 0 19 19 H 4 1.069454( 18) 3 116.688( 58) 2 181.017( 97) 0 20 20 H 5 1.064788( 19) 4 117.807( 59) 3 181.264( 98) 0 21 21 H 7 1.101057( 20) 6 102.893( 60) 1 259.405( 99) 0 22 22 H 9 1.087552( 21) 8 108.151( 61) 7 214.509(100) 0 23 23 H 9 1.086786( 22) 8 114.528( 62) 7 96.337(101) 0 24 24 H 9 1.088363( 23) 8 112.656( 63) 7 332.277(102) 0 25 25 H 10 1.088288( 24) 8 108.210( 64) 7 162.239(103) 0 26 26 H 10 1.088870( 25) 8 112.038( 65) 7 44.753(104) 0 27 27 H 10 1.081524( 26) 8 114.349( 66) 7 281.464(105) 0 28 28 H 11 1.088038( 27) 8 110.375( 67) 7 181.361(106) 0 29 29 H 11 1.087247( 28) 8 111.992( 68) 7 61.960(107) 0 30 30 H 11 1.088559( 29) 8 112.329( 69) 7 301.007(108) 0 31 31 H 13 1.089289( 30) 12 107.223( 70) 7 177.188(109) 0 32 32 H 13 1.085336( 31) 12 113.798( 71) 7 59.094(110) 0 33 33 H 13 1.085002( 32) 12 113.019( 72) 7 294.910(111) 0 34 34 H 14 1.088317( 33) 12 108.544( 73) 7 158.877(112) 0 35 35 H 14 1.088349( 34) 12 112.031( 74) 7 41.139(113) 0 36 36 H 14 1.086770( 35) 12 114.921( 75) 7 277.808(114) 0 37 37 H 15 1.088370( 36) 12 109.248( 76) 7 182.553(115) 0 38 38 H 15 1.085427( 37) 12 114.572( 77) 7 62.358(116) 0 39 39 H 15 1.087906( 38) 12 110.924( 78) 7 300.343(117) 0 40 40 H 16 1.079134( 39) 3 108.988( 79) 2 124.210(118) 0 41 41 H 16 1.077652( 40) 3 108.804( 80) 2 364.738(119) 0 42 42 H 16 1.079312( 41) 3 109.015( 81) 2 245.041(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.367419 3 7 0 1.141226 0.000000 2.068329 4 6 0 2.317092 -0.004886 1.411551 5 6 0 2.369732 0.001944 0.051622 6 6 0 1.195834 0.024815 -0.727235 7 6 0 1.256617 -0.090188 -2.251789 8 14 0 -0.412704 0.029171 -3.233118 9 6 0 -1.717362 -1.141888 -2.498526 10 6 0 -0.144253 -0.598316 -4.988153 11 6 0 -1.057069 1.796741 -3.213496 12 14 0 2.794499 0.870989 -2.997832 13 6 0 2.630903 1.250467 -4.831431 14 6 0 4.352678 -0.187489 -2.814110 15 6 0 2.989006 2.522463 -2.108177 16 6 0 1.131502 0.004910 3.563710 17 1 0 -0.942226 -0.000543 -0.492274 18 1 0 -0.911815 -0.007592 1.924894 19 1 0 3.202277 -0.021644 2.011467 20 1 0 3.329672 -0.023217 -0.408437 21 1 0 1.534763 -1.144051 -2.407782 22 1 0 -2.330443 -1.519936 -3.313375 23 1 0 -2.401751 -0.671837 -1.797265 24 1 0 -1.275450 -2.008212 -2.009925 25 1 0 -1.116771 -0.825318 -5.420645 26 1 0 0.432479 -1.521688 -5.008176 27 1 0 0.338343 0.111212 -5.646459 28 1 0 -2.005376 1.860136 -3.743139 29 1 0 -0.370284 2.485878 -3.698803 30 1 0 -1.226467 2.163990 -2.202856 31 1 0 3.510137 1.824240 -5.121745 32 1 0 1.763034 1.853727 -5.078078 33 1 0 2.614654 0.358821 -5.449438 34 1 0 5.092084 0.157042 -3.534533 35 1 0 4.162230 -1.236097 -3.034690 36 1 0 4.828559 -0.136399 -1.838407 37 1 0 3.814547 3.074707 -2.553214 38 1 0 3.194473 2.441215 -1.045476 39 1 0 2.096630 3.133792 -2.224284 40 1 0 1.701223 -0.838933 3.921308 41 1 0 0.112449 -0.076187 3.904722 42 1 0 1.561648 0.930321 3.915142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367419 0.000000 3 N 2.362283 1.339280 0.000000 4 C 2.713193 2.317517 1.346863 0.000000 5 C 2.370295 2.710527 2.361426 1.360964 0.000000 6 C 1.399824 2.412097 2.796207 2.415058 1.408963 7 C 2.580267 3.832218 4.322600 3.814701 2.559926 8 Si 3.259482 4.619104 5.524571 5.387569 4.304905 9 C 3.239733 4.381641 5.507413 5.732216 4.951358 10 C 5.025979 6.385303 7.197525 6.882339 5.663901 11 C 3.830434 5.032937 5.996536 6.001823 5.062140 12 Si 4.189850 5.255784 5.399807 4.520811 3.199193 13 C 5.641635 6.849165 7.168646 6.375673 5.046903 14 C 5.186538 6.038721 5.846946 4.693950 3.490040 15 C 4.443128 5.232280 5.217309 4.384911 3.376574 16 C 3.739031 2.470630 1.495421 2.457134 3.723974 17 H 1.063072 2.084766 3.301129 3.774615 3.356321 18 H 2.129948 1.068757 2.058060 3.269460 3.778596 19 H 3.781672 3.266473 2.061948 1.069454 2.129479 20 H 3.354710 3.773715 3.305178 2.082790 1.064788 21 H 3.075998 4.232788 4.636733 4.061655 2.838864 22 H 4.326618 5.445274 6.582206 6.798521 5.977539 23 H 3.074075 4.029268 5.286480 5.745329 5.161339 24 H 3.114400 4.131119 5.148339 5.350343 4.645219 25 H 5.595688 6.928647 7.865394 7.690477 6.541084 26 H 5.252086 6.568926 7.272880 6.860419 5.628141 27 H 5.657680 7.022915 7.757251 7.331060 6.050340 28 H 4.636025 5.796503 6.865447 6.980893 6.082324 29 H 4.471895 5.655379 6.459416 6.288212 5.267191 30 H 3.322596 4.351315 5.341520 5.506793 4.763377 31 H 6.471568 7.599880 7.786960 6.888615 5.602233 32 H 5.686076 6.934625 7.409053 6.773234 5.487349 33 H 6.054878 7.309905 7.669195 6.877063 5.518063 34 H 6.200557 7.069874 6.857551 5.673672 4.505083 35 H 5.297305 6.183095 6.057656 4.968851 3.777714 36 H 5.168494 5.797492 5.373790 4.109379 3.104381 37 H 5.524808 6.275027 6.161098 5.238858 4.279549 38 H 4.154180 4.688950 4.457705 3.576337 2.798904 39 H 4.377665 5.207384 5.399998 4.808243 3.881083 40 H 4.355987 3.181244 2.109725 2.715476 4.016024 41 H 3.907083 2.540935 2.106306 3.328878 4.466296 42 H 4.316547 3.129717 2.110206 2.777278 4.054832 6 7 8 9 10 6 C 0.000000 7 C 1.530094 0.000000 8 Si 2.977728 1.940074 0.000000 9 C 3.603524 3.164096 1.900825 0.000000 10 C 4.509939 3.115817 1.883071 2.994726 0.000000 11 C 3.794310 3.136642 1.881460 3.095595 3.117521 12 Si 2.902990 1.961000 3.324180 4.965669 3.841419 13 C 4.517308 3.215675 3.648248 5.483905 3.338271 14 C 3.790222 3.148216 4.788672 6.152711 5.011749 15 C 3.370565 3.138111 4.365046 5.977436 5.277389 16 C 4.291473 5.817622 6.970081 6.795725 8.667514 17 H 2.151081 2.817595 2.791684 2.434862 4.605108 18 H 3.387775 4.706761 5.182234 4.637044 6.980567 19 H 3.395359 4.686752 6.369956 6.767409 7.779878 20 H 2.158055 2.774885 4.689024 5.576060 5.776910 21 H 2.074936 1.101057 2.418731 3.253391 3.126538 22 H 4.637781 4.004766 2.466556 1.087552 2.904082 23 H 3.817448 3.732100 2.551351 1.086786 3.909408 24 H 3.447570 3.185699 2.528134 1.088363 3.483856 25 H 5.300846 4.026790 2.451762 2.999951 1.088288 26 H 4.615284 3.213419 2.504063 3.326321 1.088870 27 H 4.994149 3.522438 2.528837 3.963037 1.081524 28 H 4.765693 4.082706 2.479749 3.262539 3.325331 29 H 4.164105 3.372947 2.500814 4.051662 3.350487 30 H 3.552614 3.354016 2.506213 3.355180 4.069325 31 H 5.282580 4.120684 4.709339 6.557892 4.386478 32 H 4.753574 3.467444 3.386254 5.266967 3.107787 33 H 4.942045 3.502974 3.766383 5.452189 2.956427 34 H 4.804079 4.051834 5.514517 7.009214 5.486602 35 H 3.964058 3.220035 4.750821 5.904739 4.771643 36 H 3.802287 3.596080 5.426184 6.655513 5.904501 37 H 4.415167 4.080493 5.254257 6.955910 5.923861 38 H 3.151955 3.408589 4.859574 6.251088 5.994209 39 H 3.566276 3.331730 4.117423 5.736129 5.156467 40 H 4.755043 6.234214 7.510533 7.279614 9.101768 41 H 4.758040 6.261944 7.157907 6.744294 8.911887 42 H 4.743988 6.258236 7.470459 7.495404 9.193230 11 12 13 14 15 11 C 0.000000 12 Si 3.967128 0.000000 13 C 4.064144 1.879588 0.000000 14 C 5.775988 1.892630 3.016920 0.000000 15 C 4.256656 1.885918 3.026933 3.114769 0.000000 16 C 7.343774 6.824183 8.618468 7.147697 6.477553 17 H 3.263199 4.582631 5.758521 5.784624 4.942802 18 H 5.447913 6.224299 7.731849 7.085577 6.154937 19 H 6.982033 5.104523 6.983551 4.963580 4.846590 20 H 5.515804 2.791232 4.655472 2.619310 3.079879 21 H 4.001878 2.448567 3.579010 3.003458 3.955745 22 H 3.554125 5.664020 5.881716 6.832920 6.788964 23 H 3.147659 5.551819 6.182963 6.847692 6.273793 24 H 3.996741 5.082346 5.817171 5.969721 6.222721 25 H 3.427867 4.903623 4.324479 6.092267 6.247999 26 H 4.056058 3.917337 3.542478 4.686360 5.594728 27 H 3.272230 3.691232 2.686635 4.922023 5.035831 28 H 1.088038 4.957086 4.801163 6.743939 5.296757 29 H 1.087247 3.621475 3.437472 5.498722 3.717023 30 H 1.088559 4.297908 4.756389 6.085224 4.231746 31 H 4.949903 2.435536 1.089289 3.175234 3.136987 32 H 3.381256 2.521333 1.085336 3.999796 3.281848 33 H 4.533056 2.510983 1.085002 3.203770 3.998189 34 H 6.372108 2.465089 2.989136 1.088317 3.471693 35 H 6.039135 2.512340 3.428736 1.088349 4.044954 36 H 6.345748 2.548822 3.963746 1.086770 3.244423 37 H 5.079549 2.468716 3.149466 3.316561 1.088370 38 H 4.815731 2.537180 4.008609 3.373365 1.085427 39 H 3.565397 2.491120 3.260303 4.058147 1.087906 40 H 8.090759 7.210658 9.046565 7.267768 7.022255 41 H 7.452828 7.465640 9.188198 7.945730 7.154195 42 H 7.643679 7.022296 8.817501 7.370358 6.391607 16 17 18 19 20 16 C 0.000000 17 H 4.555368 0.000000 18 H 2.619355 2.417369 0.000000 19 H 2.588101 4.842114 4.115027 0.000000 20 H 4.539900 4.272780 4.840960 2.423256 0.000000 21 H 6.094378 3.333505 5.103858 4.854911 2.911245 22 H 7.848855 3.492036 5.633751 7.823670 6.535728 23 H 6.456154 2.069747 4.063938 6.806932 5.932855 24 H 6.396209 2.538707 4.429166 6.337830 5.264230 25 H 9.298529 4.999956 7.393756 8.633444 6.748070 26 H 8.734779 4.959543 7.222678 7.693979 5.638860 27 H 9.244870 5.312059 7.674789 8.177017 6.033489 28 H 8.165287 3.893654 6.067196 7.986003 6.567343 29 H 7.820144 4.097711 6.175485 7.187353 5.550832 30 H 6.593552 2.773462 4.674729 6.492402 5.363041 31 H 9.187219 6.677228 8.518473 7.374604 5.065663 32 H 8.859878 5.637938 7.724049 7.473291 5.270940 33 H 9.141216 6.111793 8.182360 7.493675 5.105771 34 H 8.129847 6.759665 8.116604 5.861862 3.593197 35 H 7.366430 5.834890 7.200877 5.278268 3.010222 36 H 6.547600 5.927267 6.865197 4.180849 2.074677 37 H 7.351132 6.027564 7.203647 5.549648 3.798988 38 H 5.606784 4.835338 5.628619 3.925639 2.549024 39 H 6.649981 4.696654 6.011216 5.396372 3.845049 40 H 1.079134 5.212526 3.391868 2.562931 4.697226 41 H 1.077652 4.522348 2.230144 3.624144 5.381140 42 H 1.079312 5.153756 3.310406 2.687355 4.767439 21 22 23 24 25 21 H 0.000000 22 H 3.987632 0.000000 23 H 4.011466 1.738663 0.000000 24 H 2.966877 1.746541 1.760590 0.000000 25 H 4.026111 2.529048 3.847547 3.613506 0.000000 26 H 2.849507 3.241311 4.366356 3.484715 1.747924 27 H 3.673709 3.902094 4.789319 4.507845 1.745118 28 H 4.831242 3.422755 3.217829 4.301271 3.288664 29 H 4.297944 4.476307 4.208785 4.885537 3.806048 30 H 4.313876 4.002915 3.096403 4.176947 4.393423 31 H 4.480899 6.968938 7.227240 6.875533 5.340204 32 H 4.021102 5.590378 5.872617 5.793143 3.948152 33 H 3.560402 5.704952 6.290067 5.706663 3.914913 34 H 3.951828 7.612823 7.737100 6.896249 6.562951 35 H 2.702789 6.504847 6.703392 5.587009 5.807699 36 H 3.491224 7.439155 7.250226 6.386864 6.975241 37 H 4.797551 7.710350 7.297289 7.213827 6.910156 38 H 4.179073 7.166504 6.447791 6.380264 6.956951 39 H 4.318485 6.514774 5.907672 6.152810 6.018074 40 H 6.338626 8.310159 7.040199 6.738495 9.757734 41 H 6.558278 7.755840 6.260084 6.375110 9.435817 42 H 6.654555 8.567590 7.134916 7.196563 9.869808 26 27 28 29 30 26 H 0.000000 27 H 1.755742 0.000000 28 H 4.356626 3.489180 0.000000 29 H 4.291791 3.151913 1.751298 0.000000 30 H 4.919975 4.303595 1.752569 1.753431 0.000000 31 H 4.547539 3.642811 5.685308 4.185713 5.574116 32 H 3.628868 2.321456 3.997876 2.617834 4.159360 33 H 2.914260 2.298199 5.148794 4.061889 5.343514 34 H 5.167366 5.201960 7.301917 5.940364 6.762048 35 H 4.229332 4.822726 6.937429 5.902357 6.425775 36 H 5.593924 5.892760 7.369995 6.112723 6.487523 37 H 6.212252 5.516744 6.063218 4.378574 5.134587 38 H 6.247896 5.895374 5.886720 4.444056 4.578328 39 H 5.673883 4.892734 4.555828 2.946126 3.461783 40 H 9.044974 9.710942 8.931271 8.568057 7.422553 41 H 9.035023 9.555689 8.168494 8.038084 6.641806 42 H 9.322713 9.674276 8.499263 8.007763 6.835599 31 32 33 34 35 31 H 0.000000 32 H 1.747898 0.000000 33 H 1.748349 1.760087 0.000000 34 H 2.793089 4.042752 3.137712 0.000000 35 H 3.761208 4.413454 3.281732 1.747944 0.000000 36 H 4.045078 4.884006 4.264524 1.741378 1.756253 37 H 2.872923 3.474829 4.147758 3.332846 4.351521 38 H 4.134764 4.319263 4.905857 3.874762 4.291404 39 H 3.479685 3.145471 4.286073 4.421600 4.900958 40 H 9.599035 9.393784 9.491041 8.251029 7.389195 41 H 9.830209 9.334863 9.692810 8.955092 8.117977 42 H 9.287682 9.042744 9.440910 8.280072 7.730236 36 37 38 39 40 36 H 0.000000 37 H 3.442438 0.000000 38 H 3.153264 1.749022 0.000000 39 H 4.278609 1.750122 1.753429 0.000000 40 H 6.591518 7.855073 6.136621 7.328520 0.000000 41 H 7.431611 8.083229 6.351428 7.197614 1.762458 42 H 6.701785 7.177296 5.436603 6.544772 1.774762 41 42 41 H 0.000000 42 H 1.764467 0.000000 Interatomic angles: C1-C2-N3=121.5571 C2-N3-C4=119.2573 N3-C4-C5=121.4003 C2-C1-C6=121.3 C1-C6-C7=123.3836 C6-C7-Si8=117.7221 C7-Si8-C9=110.928 C7-Si8-C10=109.1633 C9-Si8-C10=104.6396 C7-Si8-C11=110.3167 C9-Si8-C11=109.8579 C10-Si8-C11=111.8142 C6-C7-Si12=111.924 Si8-C7-Si12=116.8848 C7-Si12-C13=113.6927 C7-Si12-C14=109.5481 C13-Si12-C14=106.2164 C7-Si12-C15=109.3071 C13-Si12-C15=107.0001 C14-Si12-C15=111.041 C2-N3-C16=121.1843 C4-N3-C16=119.5584 C2-C1-H17=117.5852 C6-C1-H17=121.1045 C1-C2-H18=121.4403 N3-C2-H18=117.001 N3-C4-H19=116.6878 C5-C4-H19=121.9104 C4-C5-H20=117.8067 C6-C7-H21=102.8933 Si8-C7-H21=101.8053 Si12-C7-H21=102.5404 Si8-C9-H22=108.1511 Si8-C9-H23=114.5276 H22-C9-H23=106.1893 Si8-C9-H24=112.6561 H22-C9-H24=106.7717 H23-C9-H24=108.0769 Si8-C10-H25=108.2098 Si8-C10-H26=112.0383 H25-C10-H26=106.8056 Si8-C10-H27=114.3494 H25-C10-H27=107.0795 H26-C10-H27=107.9866 Si8-C11-H28=110.3748 Si8-C11-H29=111.992 H28-C11-H29=107.2377 Si8-C11-H30=112.3292 H28-C11-H30=107.2568 H29-C11-H30=107.3899 Si12-C13-H31=107.2228 Si12-C13-H32=113.7978 H31-C13-H32=106.9831 Si12-C13-H33=113.0194 H31-C13-H33=107.0469 H32-C13-H33=108.3823 Si12-C14-H34=108.5444 Si12-C14-H35=112.0306 H34-C14-H35=106.8422 Si12-C14-H36=114.9209 H34-C14-H36=106.3752 H35-C14-H36=107.6908 Si12-C15-H37=109.2484 Si12-C15-H38=114.5718 H37-C15-H38=107.1419 Si12-C15-H39=110.9241 H37-C15-H39=107.0626 H38-C15-H39=107.5674 N3-C16-H40=108.9877 N3-C16-H41=108.804 H40-C16-H41=109.6047 N3-C16-H42=109.0154 H40-C16-H42=110.6194 H41-C16-H42=109.7766 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.625247 -1.213017 0.096694 2 6 0 2.987917 -1.205690 0.210325 3 7 0 3.702356 -0.091550 0.005531 4 6 0 3.064709 1.047891 -0.324806 5 6 0 1.709679 1.093398 -0.443326 6 6 0 0.915229 -0.047669 -0.215305 7 6 0 -0.593740 -0.023246 -0.467501 8 14 0 -1.604809 -1.625158 -0.048569 9 6 0 -0.794888 -3.160959 -0.822184 10 6 0 -3.298485 -1.518222 -0.864647 11 6 0 -1.739365 -1.843961 1.815274 12 14 0 -1.394581 1.690964 0.047921 13 6 0 -3.255251 1.609566 0.301169 14 6 0 -1.102812 2.963667 -1.322170 15 6 0 -0.640862 2.266223 1.678157 16 6 0 5.192004 -0.091864 0.136798 17 1 0 1.121548 -2.132542 0.272431 18 1 0 3.531324 -2.091628 0.459453 19 1 0 3.676299 1.908499 -0.495225 20 1 0 1.266710 2.019121 -0.727205 21 1 0 -0.658790 0.003263 -1.566316 22 1 0 -1.584450 -3.849111 -1.115114 23 1 0 -0.144222 -3.714584 -0.150442 24 1 0 -0.230688 -2.928363 -1.723355 25 1 0 -3.724444 -2.519178 -0.896517 26 1 0 -3.234573 -1.170343 -1.894469 27 1 0 -4.005997 -0.888402 -0.342683 28 1 0 -2.285638 -2.754843 2.051297 29 1 0 -2.269951 -1.019250 2.284782 30 1 0 -0.764752 -1.918586 2.294358 31 1 0 -3.579358 2.595938 0.630676 32 1 0 -3.562701 0.903091 1.065579 33 1 0 -3.798145 1.384608 -0.610910 34 1 0 -1.838673 3.758765 -1.218430 35 1 0 -1.239212 2.535113 -2.313250 36 1 0 -0.128035 3.443710 -1.301242 37 1 0 -1.118138 3.194555 1.986310 38 1 0 0.427692 2.453076 1.640337 39 1 0 -0.819232 1.538467 2.466886 40 1 0 5.625600 0.269575 -0.782923 41 1 0 5.524234 -1.100271 0.321390 42 1 0 5.472267 0.542171 0.964063 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5532660 0.3044254 0.2267612 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1417.5879305477 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65779254 A.U. after 16 cycles Convg = 0.5712D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000810521 0.009213859 -0.000568655 2 6 -0.000040072 -0.000077524 -0.000112896 3 7 0.000280057 -0.000018035 -0.000018754 4 6 -0.000179582 0.000099676 0.000243416 5 6 -0.000105694 0.000447206 -0.000342686 6 6 -0.000456544 -0.011067862 0.001094383 7 6 0.003639337 -0.002178937 0.000638373 8 14 -0.000088213 0.000195664 0.000019246 9 6 0.000244709 -0.000739486 -0.000369950 10 6 -0.000205946 -0.000056689 0.000008568 11 6 0.000227435 0.000070213 0.000181497 12 14 -0.003195316 0.003378139 -0.000551077 13 6 -0.000080768 0.000083369 0.000042997 14 6 0.000116543 0.000085427 -0.000043612 15 6 -0.000017378 -0.000231354 0.000076978 16 6 -0.000027656 0.000006759 0.000002972 17 1 0.000106451 -0.000236456 0.000107588 18 1 0.000010770 -0.000028167 0.000032078 19 1 -0.000000885 -0.000012406 0.000003738 20 1 -0.000045797 0.000003644 -0.000004053 21 1 0.001059583 0.000521195 -0.000522807 22 1 -0.000065032 -0.000079249 0.000073032 23 1 0.000051402 0.000549982 0.000085173 24 1 -0.000142908 -0.000016675 -0.000083903 25 1 0.000013014 -0.000019464 -0.000017314 26 1 0.000058445 0.000062838 -0.000006562 27 1 -0.000019779 0.000044788 0.000017919 28 1 0.000010626 0.000026770 -0.000006119 29 1 0.000133443 0.000150282 -0.000018299 30 1 -0.000016247 -0.000066077 0.000039054 31 1 -0.000041098 0.000055073 0.000037205 32 1 0.000071018 -0.000062986 0.000024255 33 1 -0.000022308 -0.000070077 -0.000096197 34 1 0.000101960 0.000021380 0.000112371 35 1 -0.000096333 0.000040607 -0.000116597 36 1 -0.000067610 -0.000086052 0.000024344 37 1 -0.000051865 0.000017765 -0.000041580 38 1 -0.000034584 -0.000166797 0.000153854 39 1 -0.000311555 0.000137520 -0.000099654 40 1 0.000000893 0.000003203 -0.000002937 41 1 -0.000004729 0.000004848 0.000002831 42 1 0.000002730 -0.000005914 0.000001779 ------------------------------------------------------------------- Cartesian Forces: Max 0.011067862 RMS 0.001420089 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000195( 1) 3 N 2 -0.000128( 2) 1 -0.001161( 42) 4 C 3 -0.000243( 3) 2 -0.001097( 43) 1 0.002208( 82) 0 5 C 4 0.000343( 4) 3 -0.000479( 44) 2 0.000984( 83) 0 6 C 1 0.000188( 5) 2 -0.001039( 45) 3 0.002770( 84) 0 7 C 6 0.000362( 6) 1 0.000766( 46) 2 0.001586( 85) 0 8 Si 7 -0.000126( 7) 6 0.000008( 47) 1 0.001871( 86) 0 9 C 8 0.000001( 8) 7 0.000375( 48) 6 -0.000312( 87) 0 10 C 8 -0.000035( 9) 7 0.000457( 49) 6 -0.000188( 88) 0 11 C 8 0.000051( 10) 7 -0.001678( 50) 6 -0.000094( 89) 0 12 Si 7 -0.001095( 11) 6 0.000184( 51) 1 -0.017540( 90) 0 13 C 12 -0.000001( 12) 7 -0.000177( 52) 6 0.000191( 91) 0 14 C 12 0.000008( 13) 7 -0.000074( 53) 6 0.000255( 92) 0 15 C 12 -0.000213( 14) 7 -0.001807( 54) 6 -0.000235( 93) 0 16 C 3 0.000005( 15) 2 -0.000075( 55) 1 -0.000024( 94) 0 17 H 1 -0.000144( 16) 2 -0.000093( 56) 3 -0.000421( 95) 0 18 H 2 0.000008( 17) 1 0.000066( 57) 6 0.000049( 96) 0 19 H 4 0.000002( 18) 3 -0.000007( 58) 2 0.000022( 97) 0 20 H 5 -0.000040( 19) 4 0.000047( 59) 3 -0.000004( 98) 0 21 H 7 -0.000157( 20) 6 0.001193( 60) 1 -0.002325( 99) 0 22 H 9 0.000009( 21) 8 0.000257( 61) 7 0.000023( 100) 0 23 H 9 0.000260( 22) 8 -0.001014( 62) 7 0.000046( 101) 0 24 H 9 -0.000082( 23) 8 0.000240( 63) 7 -0.000163( 102) 0 25 H 10 -0.000001( 24) 8 0.000053( 64) 7 -0.000026( 103) 0 26 H 10 -0.000022( 25) 8 0.000004( 65) 7 -0.000159( 104) 0 27 H 10 0.000010( 26) 8 -0.000086( 66) 7 -0.000054( 105) 0 28 H 11 -0.000005( 27) 8 0.000051( 67) 7 -0.000030( 106) 0 29 H 11 0.000188( 28) 8 0.000055( 68) 7 -0.000131( 107) 0 30 H 11 0.000016( 29) 8 -0.000139( 69) 7 -0.000070( 108) 0 31 H 13 -0.000014( 30) 12 -0.000038( 70) 7 -0.000147( 109) 0 32 H 13 -0.000097( 31) 12 -0.000007( 71) 7 -0.000020( 110) 0 33 H 13 0.000113( 32) 12 0.000084( 72) 7 0.000032( 111) 0 34 H 14 0.000002( 33) 12 0.000179( 73) 7 0.000246( 112) 0 35 H 14 0.000001( 34) 12 -0.000253( 74) 7 0.000185( 113) 0 36 H 14 -0.000012( 35) 12 0.000000( 75) 7 0.000208( 114) 0 37 H 15 -0.000013( 36) 12 -0.000011( 76) 7 0.000131( 115) 0 38 H 15 0.000157( 37) 12 -0.000321( 77) 7 -0.000114( 116) 0 39 H 15 0.000343( 38) 12 -0.000179( 78) 7 -0.000036( 117) 0 40 H 16 -0.000003( 39) 3 -0.000004( 79) 2 0.000005( 118) 0 41 H 16 0.000005( 40) 3 0.000003( 80) 2 -0.000010( 119) 0 42 H 16 -0.000003( 41) 3 0.000006( 81) 2 -0.000010( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.017540423 RMS 0.001705778 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 8 out of a maximum of 130 on scan point 6 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 3 4 5 6 7 8 Trust test= 9.08D-01 RLast= 1.02D-01 DXMaxT set to 1.41D-01 Eigenvalues --- -0.00493 0.00009 0.00074 0.00196 0.00355 Eigenvalues --- 0.00452 0.00670 0.01440 0.03193 0.03610 Eigenvalues --- 0.04123 0.05511 0.07529 0.07621 0.07745 Eigenvalues --- 0.07794 0.07857 0.08025 0.08086 0.08154 Eigenvalues --- 0.08177 0.08436 0.08506 0.08795 0.09212 Eigenvalues --- 0.09443 0.10359 0.12095 0.12316 0.15656 Eigenvalues --- 0.16726 0.17290 0.17779 0.18323 0.18439 Eigenvalues --- 0.18635 0.19139 0.19540 0.19829 0.20002 Eigenvalues --- 0.20336 0.20520 0.20879 0.21765 0.22185 Eigenvalues --- 0.23032 0.24245 0.24354 0.26063 0.28271 Eigenvalues --- 0.29743 0.30007 0.30176 0.30318 0.31086 Eigenvalues --- 0.31172 0.31408 0.31692 0.31932 0.32325 Eigenvalues --- 0.32480 0.32617 0.32860 0.33420 0.33636 Eigenvalues --- 0.33734 0.34043 0.34115 0.34381 0.34971 Eigenvalues --- 0.35112 0.35163 0.35833 0.36399 0.37338 Eigenvalues --- 0.37641 0.38278 0.38320 0.38348 0.38396 Eigenvalues --- 0.38414 0.38474 0.38511 0.38521 0.38561 Eigenvalues --- 0.38611 0.38751 0.38871 0.39056 0.39188 Eigenvalues --- 0.39292 0.39469 0.39507 0.39758 0.40314 Eigenvalues --- 0.40707 0.40929 0.41153 0.41247 0.41318 Eigenvalues --- 0.41621 0.43692 0.44543 0.44682 0.47257 Eigenvalues --- 0.48169 0.48448 0.49257 0.51831 0.56220 Eigenvalues --- 0.57991 0.59941 0.61785 0.73913 0.80122 Eigenvalues --- 0.82848 2.06840 3.46217 24.159441000.00000 RFO step: Lambda=-5.01839738D-03. Quartic linear search produced a step of 0.22124. Maximum step size ( 0.141) exceeded in Quadratic search. -- Step size scaled by 0.020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.58405 -0.00019 -0.00007 -0.00014 -0.00022 2.58383 r2 2.53087 -0.00013 0.00029 -0.00005 0.00024 2.53112 r3 2.54520 -0.00024 -0.00008 -0.00060 -0.00067 2.54453 r4 2.57185 0.00034 0.00015 0.00014 0.00029 2.57214 r5 2.64528 0.00019 0.00008 0.00084 0.00093 2.64621 r6 2.89146 0.00036 -0.00020 0.00030 0.00010 2.89156 r7 3.66621 -0.00013 0.00051 -0.00033 0.00017 3.66638 r8 3.59204 0.00000 0.00020 0.00140 0.00160 3.59364 r9 3.55849 -0.00003 0.00008 0.00057 0.00066 3.55914 r10 3.55544 0.00005 0.00004 0.00043 0.00048 3.55592 r11 3.70575 -0.00110 -0.00046 -0.00181 -0.00227 3.70348 r12 3.55191 0.00000 0.00006 0.00019 0.00025 3.55216 r13 3.57655 0.00001 -0.00047 -0.00103 -0.00149 3.57506 r14 3.56387 -0.00021 -0.00006 -0.00035 -0.00041 3.56346 r15 2.82594 0.00000 0.00001 -0.00001 0.00000 2.82593 r16 2.00892 -0.00014 -0.00003 -0.00027 -0.00029 2.00862 r17 2.01966 0.00001 0.00000 0.00000 0.00000 2.01966 r18 2.02098 0.00000 0.00001 -0.00001 0.00000 2.02098 r19 2.01216 -0.00004 0.00010 -0.00054 -0.00044 2.01172 r20 2.08070 -0.00016 -0.00019 -0.00011 -0.00030 2.08040 r21 2.05517 0.00001 -0.00022 -0.00034 -0.00056 2.05462 r22 2.05373 0.00026 0.00041 0.00124 0.00165 2.05538 r23 2.05671 -0.00008 -0.00008 -0.00061 -0.00069 2.05602 r24 2.05657 0.00000 -0.00006 -0.00025 -0.00031 2.05626 r25 2.05767 -0.00002 0.00001 -0.00009 -0.00008 2.05758 r26 2.04378 0.00001 -0.00005 0.00055 0.00050 2.04429 r27 2.05609 0.00000 0.00004 0.00003 0.00007 2.05617 r28 2.05460 0.00019 0.00006 -0.00011 -0.00004 2.05456 r29 2.05708 0.00002 -0.00008 0.00006 -0.00002 2.05706 r30 2.05846 -0.00001 -0.00003 -0.00003 -0.00006 2.05840 r31 2.05099 -0.00010 -0.00002 -0.00043 -0.00045 2.05053 r32 2.05036 0.00011 0.00004 0.00035 0.00038 2.05074 r33 2.05662 0.00000 -0.00007 0.00031 0.00023 2.05685 r34 2.05668 0.00000 0.00010 0.00000 0.00010 2.05678 r35 2.05370 -0.00001 -0.00012 -0.00041 -0.00053 2.05317 r36 2.05672 -0.00001 0.00000 -0.00008 -0.00008 2.05664 r37 2.05116 0.00016 0.00012 -0.00004 0.00008 2.05124 r38 2.05584 0.00034 0.00005 0.00033 0.00038 2.05623 r39 2.03927 0.00000 0.00001 -0.00001 0.00000 2.03926 r40 2.03647 0.00001 0.00000 0.00001 0.00000 2.03647 r41 2.03960 0.00000 -0.00001 0.00000 0.00000 2.03960 a1 2.12157 -0.00116 0.00011 0.00005 0.00016 2.12173 a2 2.08143 -0.00110 0.00015 -0.00037 -0.00022 2.08121 a3 2.11883 -0.00048 -0.00007 0.00010 0.00003 2.11886 a4 2.11708 -0.00104 -0.00055 0.00077 0.00021 2.11730 a5 2.15345 0.00077 0.00051 -0.00089 -0.00038 2.15307 a6 2.05464 0.00001 -0.00121 0.00130 0.00009 2.05473 a7 1.93606 0.00038 -0.00146 -0.00149 -0.00296 1.93310 a8 1.90526 0.00046 0.00050 -0.00067 -0.00017 1.90509 a9 1.92539 -0.00168 0.00002 -0.00198 -0.00197 1.92342 a10 1.95344 0.00018 -0.00226 0.00810 0.00585 1.95929 a11 1.98431 -0.00018 -0.00069 -0.00176 -0.00246 1.98186 a12 1.91198 -0.00007 0.00118 0.00070 0.00188 1.91386 a13 1.90777 -0.00181 -0.00053 -0.00114 -0.00168 1.90609 a14 2.11507 -0.00007 -0.00008 -0.00014 -0.00022 2.11485 a15 2.05225 -0.00009 0.00025 -0.00067 -0.00043 2.05182 a16 2.11953 0.00007 0.00007 0.00005 0.00012 2.11965 a17 2.03659 -0.00001 -0.00001 0.00022 0.00021 2.03679 a18 2.05611 0.00005 0.00041 -0.00098 -0.00057 2.05555 a19 1.79583 0.00119 0.00165 0.00223 0.00388 1.79971 a20 1.88759 0.00026 0.00177 0.00376 0.00553 1.89312 a21 1.99888 -0.00101 -0.00346 -0.01114 -0.01460 1.98429 a22 1.96622 0.00024 0.00117 0.00649 0.00766 1.97388 a23 1.88862 0.00005 0.00006 0.00211 0.00217 1.89079 a24 1.95544 0.00000 0.00012 0.00110 0.00122 1.95666 a25 1.99577 -0.00009 -0.00013 -0.00298 -0.00311 1.99267 a26 1.92640 0.00005 -0.00051 0.00059 0.00008 1.92648 a27 1.95463 0.00006 0.00020 0.00115 0.00135 1.95598 a28 1.96052 -0.00014 0.00025 -0.00136 -0.00111 1.95941 a29 1.87139 -0.00004 0.00000 -0.00015 -0.00015 1.87124 a30 1.98615 -0.00001 -0.00027 0.00025 -0.00002 1.98612 a31 1.97256 0.00008 0.00027 0.00036 0.00063 1.97319 a32 1.89446 0.00018 0.00034 -0.00140 -0.00106 1.89339 a33 1.95530 -0.00025 -0.00103 -0.00320 -0.00423 1.95108 a34 2.00575 0.00000 -0.00005 0.00619 0.00613 2.01188 a35 1.90674 -0.00001 -0.00007 0.00165 0.00158 1.90832 a36 1.99966 -0.00032 0.00009 -0.00072 -0.00063 1.99903 a37 1.93599 -0.00018 -0.00005 -0.00142 -0.00148 1.93451 a38 1.90219 0.00000 0.00004 0.00000 0.00004 1.90224 a39 1.89899 0.00000 -0.00001 0.00001 0.00001 1.89899 a40 1.90268 0.00001 0.00000 -0.00004 -0.00004 1.90263 d1 -0.00416 0.00221 -0.00066 -0.00086 -0.00152 -0.00568 d2 0.01013 0.00098 0.00069 -0.00061 0.00008 0.01020 d3 -0.02075 0.00277 0.00011 0.00276 0.00287 -0.01787 d4 3.05049 0.00159 0.00101 0.00475 0.00576 3.05624 d6 5.41165 -0.00031 -0.00043 -0.00004 -0.00047 5.41118 d7 3.40811 -0.00019 -0.00169 -0.00485 -0.00654 3.40157 d8 1.25715 -0.00009 -0.00193 -0.00455 -0.00648 1.25067 d10 3.47275 0.00019 -0.00442 0.01376 0.00934 3.48208 d11 1.40194 0.00026 -0.00551 0.01883 0.01332 1.41526 d12 5.55798 -0.00024 -0.00492 0.01438 0.00946 5.56744 d13 3.13775 -0.00002 -0.00023 -0.00122 -0.00145 3.13630 d14 3.14102 -0.00042 -0.00122 -0.00197 -0.00319 3.13783 d15 3.12917 0.00005 -0.00003 0.00224 0.00221 3.13138 d16 3.15934 0.00002 0.00078 -0.00007 0.00071 3.16005 d17 3.16365 0.00000 0.00145 -0.00117 0.00028 3.16393 d18 4.52747 -0.00233 0.00070 -0.00269 -0.00200 4.52547 d19 3.74388 0.00002 0.00628 0.05393 0.06020 3.80408 d20 1.68140 0.00005 0.00723 0.05877 0.06600 1.74740 d21 5.79933 -0.00016 0.00853 0.06096 0.06948 5.86882 d22 2.83160 -0.00003 -0.00624 -0.02496 -0.03121 2.80039 d23 0.78108 -0.00016 -0.00640 -0.02762 -0.03402 0.74707 d24 4.91248 -0.00005 -0.00623 -0.02498 -0.03121 4.88126 d25 3.16534 -0.00003 0.00186 0.00945 0.01131 3.17665 d26 1.08141 -0.00013 0.00219 0.00824 0.01043 1.09184 d27 5.25357 -0.00007 0.00151 0.00884 0.01036 5.26392 d28 3.09252 -0.00015 0.00146 0.00134 0.00280 3.09532 d29 1.03139 -0.00002 0.00180 0.00170 0.00350 1.03489 d30 5.14715 0.00003 0.00181 0.00182 0.00363 5.15078 d31 2.77292 0.00025 0.00358 0.04493 0.04851 2.82143 d32 0.71802 0.00019 0.00389 0.04742 0.05131 0.76933 d33 4.84866 0.00021 0.00447 0.04683 0.05130 4.89996 d34 3.18615 0.00013 -0.00089 -0.00717 -0.00806 3.17809 d35 1.08836 -0.00011 -0.00094 -0.00857 -0.00950 1.07885 d36 5.24198 -0.00004 -0.00108 -0.00665 -0.00773 5.23425 d37 2.16788 0.00000 -0.00271 0.00172 -0.00100 2.16688 d38 6.36588 -0.00001 -0.00278 0.00167 -0.00111 6.36476 d39 4.27677 -0.00001 -0.00268 0.00161 -0.00107 4.27570 d5 6.46373 0.00187 0.00359 0.00099 0.00458 6.46831 d9 2.61799 -0.01754 0.00000 0.00000 0.00000 2.61799 Item Value Threshold Converged? Maximum Force 0.002770 0.002500 NO RMS Force 0.000591 0.001667 YES Maximum Displacement 0.069483 0.010000 NO RMS Displacement 0.014471 0.006667 NO Predicted change in Energy=-1.515344D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.367304( 1) 3 3 N 2 1.339409( 2) 1 121.566( 42) 4 4 C 3 1.346507( 3) 2 119.245( 43) 1 -0.325( 82) 0 5 5 C 4 1.361115( 4) 3 121.402( 44) 2 0.585( 83) 0 6 6 C 1 1.400314( 5) 2 121.312( 45) 3 -1.024( 84) 0 7 7 C 6 1.530145( 6) 1 123.362( 46) 2 175.110( 85) 0 8 8 Si 7 1.940166( 7) 6 117.728( 47) 1 370.607( 86) 0 9 9 C 8 1.901671( 8) 7 110.759( 48) 6 310.038( 87) 0 10 10 C 8 1.883418( 9) 7 109.154( 49) 6 194.896( 88) 0 11 11 C 8 1.881713( 10) 7 110.204( 50) 6 71.658( 89) 0 12 12 Si 7 1.959799( 11) 6 112.259( 51) 1 150.000( 90) 0 13 13 C 12 1.879720( 12) 7 113.552( 52) 6 199.509( 91) 0 14 14 C 12 1.891840( 13) 7 109.656( 53) 6 81.089( 92) 0 15 15 C 12 1.885701( 14) 7 109.211( 54) 6 318.991( 93) 0 16 16 C 3 1.495419( 15) 2 121.172( 55) 1 179.697( 94) 0 17 17 H 1 1.062916( 16) 2 117.561( 56) 3 179.784( 95) 0 18 18 H 2 1.068759( 17) 1 121.447( 57) 6 179.415( 96) 0 19 19 H 4 1.069456( 18) 3 116.700( 58) 2 181.057( 97) 0 20 20 H 5 1.064555( 19) 4 117.774( 59) 3 181.280( 98) 0 21 21 H 7 1.100898( 20) 6 103.116( 60) 1 259.290( 99) 0 22 22 H 9 1.087257( 21) 8 108.468( 61) 7 217.958(100) 0 23 23 H 9 1.087659( 22) 8 113.691( 62) 7 100.119(101) 0 24 24 H 9 1.088000( 23) 8 113.095( 63) 7 336.258(102) 0 25 25 H 10 1.088125( 24) 8 108.334( 64) 7 160.451(103) 0 26 26 H 10 1.088827( 25) 8 112.108( 65) 7 42.804(104) 0 27 27 H 10 1.081791( 26) 8 114.171( 66) 7 279.676(105) 0 28 28 H 11 1.088076( 27) 8 110.379( 67) 7 182.009(106) 0 29 29 H 11 1.087224( 28) 8 112.069( 68) 7 62.558(107) 0 30 30 H 11 1.088547( 29) 8 112.266( 69) 7 301.601(108) 0 31 31 H 13 1.089259( 30) 12 107.214( 70) 7 177.349(109) 0 32 32 H 13 1.085096( 31) 12 113.797( 71) 7 59.295(110) 0 33 33 H 13 1.085205( 32) 12 113.056( 72) 7 295.118(111) 0 34 34 H 14 1.088440( 33) 12 108.484( 73) 7 161.656(112) 0 35 35 H 14 1.088401( 34) 12 111.788( 74) 7 44.079(113) 0 36 36 H 14 1.086491( 35) 12 115.272( 75) 7 280.747(114) 0 37 37 H 15 1.088328( 36) 12 109.339( 76) 7 182.091(115) 0 38 38 H 15 1.085470( 37) 12 114.536( 77) 7 61.814(116) 0 39 39 H 15 1.088109( 38) 12 110.839( 78) 7 299.900(117) 0 40 40 H 16 1.079132( 39) 3 108.990( 79) 2 124.153(118) 0 41 41 H 16 1.077654( 40) 3 108.804( 80) 2 364.674(119) 0 42 42 H 16 1.079309( 41) 3 109.013( 81) 2 244.980(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.367304 3 7 0 1.141222 0.000000 2.068466 4 6 0 2.316734 -0.006668 1.411803 5 6 0 2.369348 -0.001548 0.051714 6 6 0 1.196165 0.021382 -0.727743 7 6 0 1.255245 -0.086522 -2.252935 8 14 0 -0.413046 0.055241 -3.233215 9 6 0 -1.726337 -1.108698 -2.500506 10 6 0 -0.148353 -0.555543 -4.995074 11 6 0 -1.041869 1.828316 -3.192861 12 14 0 2.794143 0.865491 -3.005450 13 6 0 2.611785 1.261100 -4.833997 14 6 0 4.343370 -0.209825 -2.854951 15 6 0 3.011663 2.505912 -2.101255 16 6 0 1.130935 0.006766 3.563834 17 1 0 -0.942291 -0.003547 -0.491799 18 1 0 -0.911754 -0.006982 1.924890 19 1 0 3.202057 -0.024031 2.011501 20 1 0 3.329297 -0.028341 -0.407695 21 1 0 1.529028 -1.139913 -2.418430 22 1 0 -2.308376 -1.528763 -3.317148 23 1 0 -2.438007 -0.608643 -1.847456 24 1 0 -1.297320 -1.947145 -1.955808 25 1 0 -1.118721 -0.801900 -5.421346 26 1 0 0.450577 -1.464242 -5.028139 27 1 0 0.312142 0.170866 -5.651234 28 1 0 -1.995302 1.904109 -3.711639 29 1 0 -0.354916 2.516539 -3.679176 30 1 0 -1.197664 2.187671 -2.177219 31 1 0 3.494194 1.826419 -5.131074 32 1 0 1.748814 1.877114 -5.064737 33 1 0 2.575910 0.374726 -5.459076 34 1 0 5.094394 0.168369 -3.546062 35 1 0 4.147100 -1.242739 -3.136345 36 1 0 4.808133 -0.218846 -1.872925 37 1 0 3.842846 3.052968 -2.542077 38 1 0 3.217121 2.411630 -1.039585 39 1 0 2.125873 3.128397 -2.210208 40 1 0 1.699027 -0.837622 3.922730 41 1 0 0.111602 -0.072008 3.904559 42 1 0 1.562646 0.931830 3.914250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367304 0.000000 3 N 2.362401 1.339409 0.000000 4 C 2.713022 2.317171 1.346507 0.000000 5 C 2.369913 2.710090 2.361268 1.361115 0.000000 6 C 1.400314 2.412569 2.796830 2.415392 1.408701 7 C 2.580473 3.832656 4.323771 3.816207 2.561221 8 Si 3.259960 4.619354 5.525090 5.388109 4.305311 9 C 3.234499 4.378288 5.507051 5.732980 4.951187 10 C 5.028061 6.388308 7.201752 6.886653 5.667080 11 C 3.823950 5.022283 5.982490 5.987513 5.050948 12 Si 4.193929 5.260920 5.406093 4.527770 3.206004 13 C 5.637315 6.846015 7.169165 6.379993 5.052052 14 C 5.201888 6.061050 5.876888 4.727971 3.519779 15 C 4.445783 5.232648 5.211979 4.374650 3.366779 16 C 3.738981 2.470589 1.495419 2.457141 3.724073 17 H 1.062916 2.084272 3.300909 3.774249 3.355945 18 H 2.129916 1.068759 2.058002 3.269005 3.778154 19 H 3.781519 3.266303 2.061762 1.069456 2.129477 20 H 3.354287 3.773015 3.304520 2.082385 1.064555 21 H 3.079956 4.238998 4.645647 4.071291 2.846687 22 H 4.320785 5.441489 6.575841 6.787591 5.963449 23 H 3.118881 4.080319 5.340016 5.795922 5.204429 24 H 3.049525 4.064171 5.092411 5.307320 4.610852 25 H 5.593351 6.926784 7.864329 7.689387 6.539234 26 H 5.256349 6.576375 7.278929 6.861481 5.623706 27 H 5.662427 7.027553 7.765974 7.344141 6.065101 28 H 4.624189 5.779491 6.846388 6.963791 6.069969 29 H 4.471607 5.650300 6.450332 6.278722 5.261361 30 H 3.310678 4.334045 5.318095 5.481533 4.741772 31 H 6.470944 7.600928 7.791383 6.896075 5.609637 32 H 5.677453 6.924815 7.401035 6.768806 5.485664 33 H 6.047913 7.305833 7.672200 6.886335 5.527483 34 H 6.209328 7.079715 6.868686 5.685636 4.516496 35 H 5.345979 6.247054 6.137569 5.056061 3.855473 36 H 5.164676 5.802165 5.387828 4.128138 3.114342 37 H 5.527226 6.274658 6.154388 5.227194 4.269545 38 H 4.152898 4.686036 4.448066 3.559236 2.780841 39 H 4.380779 5.206226 5.391053 4.794165 3.869383 40 H 4.356158 3.180960 2.109751 2.716027 4.016604 41 H 3.906817 2.540730 2.106309 3.328770 4.466184 42 H 4.316424 3.130033 2.110171 2.776989 4.054768 6 7 8 9 10 6 C 0.000000 7 C 1.530145 0.000000 8 Si 2.977935 1.940166 0.000000 9 C 3.600110 3.161641 1.901671 0.000000 10 C 4.511173 3.115990 1.883418 3.003146 0.000000 11 C 3.788220 3.134773 1.881713 3.094173 3.119154 12 Si 2.907577 1.959799 3.315787 4.958541 3.825731 13 C 4.516880 3.212191 3.628526 5.466300 3.308247 14 C 3.805702 3.148673 4.778790 6.146133 4.987507 15 C 3.369786 3.135080 4.360706 5.972726 5.266156 16 C 4.292098 5.818845 6.970374 6.795917 8.672236 17 H 2.151578 2.817383 2.792654 2.423013 4.605922 18 H 3.388301 4.707062 5.182531 4.632651 6.983523 19 H 3.395456 4.688218 6.370424 6.769326 7.784590 20 H 2.157581 2.776686 4.689955 5.577318 5.780660 21 H 2.077938 1.100898 2.421552 3.256549 3.129566 22 H 4.624908 3.988985 2.471515 1.087257 2.903152 23 H 3.854595 3.751951 2.541955 1.087659 3.892664 24 H 3.405982 3.172663 2.534415 1.088000 3.534659 25 H 5.297773 4.023222 2.453688 2.999104 1.088125 26 H 4.610465 3.201150 2.505279 3.354742 1.088827 27 H 5.004459 3.536118 2.527070 3.964817 1.081791 28 H 4.757495 4.081236 2.480068 3.258250 3.332913 29 H 4.164447 3.376790 2.502049 4.051223 3.348424 30 H 3.538956 3.345811 2.505596 3.354111 4.070206 31 H 5.284734 4.117756 4.690998 6.541311 4.354352 32 H 4.749598 3.464926 3.368580 5.250432 3.085760 33 H 4.941059 3.498035 3.740373 5.427985 2.915872 34 H 4.812558 4.059090 5.517478 7.017582 5.487265 35 H 4.013400 3.237294 4.742264 5.909274 4.730542 36 H 3.796770 3.575602 5.402427 6.624575 5.867532 37 H 4.414435 4.078686 5.251348 6.952481 5.913392 38 H 3.145598 3.400285 4.852081 6.242177 5.981339 39 H 3.565894 3.330995 4.115452 5.733827 5.147717 40 H 4.755802 6.236980 7.514360 7.284543 9.111509 41 H 4.758489 6.262816 7.158161 6.743709 8.916549 42 H 4.744609 6.258251 7.467129 7.492013 9.193249 11 12 13 14 15 11 C 0.000000 12 Si 3.959437 0.000000 13 C 4.045275 1.879720 0.000000 14 C 5.767928 1.891840 3.013076 0.000000 15 C 4.252277 1.885701 3.029413 3.117167 0.000000 16 C 7.327486 6.830751 8.619156 7.181048 6.471175 17 H 3.265175 4.586350 5.751997 5.793552 4.951917 18 H 5.438439 6.229216 7.726960 7.106641 6.157733 19 H 6.966166 5.111501 6.990052 5.001946 4.832351 20 H 5.505580 2.798867 4.665794 2.655248 3.064551 21 H 4.002453 2.442693 3.573820 2.996021 3.948525 22 H 3.590190 5.644936 5.855950 6.796981 6.786738 23 H 3.114175 5.557824 6.157578 6.867400 6.282020 24 H 3.981163 5.074715 5.818755 5.970270 6.198243 25 H 3.448201 4.891549 4.303211 6.063941 6.246975 26 H 4.054205 3.874432 3.483677 4.631431 5.557692 27 H 3.259462 3.693644 2.672984 4.920866 5.034105 28 H 1.088076 4.951385 4.785227 6.736571 5.293884 29 H 1.087224 3.618900 3.422142 5.494206 3.718038 30 H 1.088547 4.285866 4.735916 6.075390 4.222024 31 H 4.932802 2.435514 1.089259 3.169878 3.142348 32 H 3.360686 2.521261 1.085096 3.996272 3.282134 33 H 4.509654 2.511724 1.085205 3.201107 4.000850 34 H 6.366623 2.463614 3.002696 1.088440 3.448093 35 H 6.029923 2.508437 3.392407 1.088401 4.051298 36 H 6.336846 2.552363 3.972673 1.086491 3.271658 37 H 5.077768 2.469727 3.158987 3.315755 1.088328 38 H 4.807894 2.536549 4.010949 3.381718 1.085470 39 H 3.562360 2.489928 3.256866 4.059151 1.088109 40 H 8.077832 7.218002 9.050858 7.302304 7.013603 41 H 7.437412 7.471489 9.186428 7.976079 7.150233 42 H 7.622217 7.028743 8.817082 7.406611 6.384644 16 17 18 19 20 16 C 0.000000 17 H 4.554837 0.000000 18 H 2.618952 2.416884 0.000000 19 H 2.588481 4.841751 4.114758 0.000000 20 H 4.539501 4.272488 4.840240 2.422543 0.000000 21 H 6.104166 3.333264 5.109342 4.865029 2.918839 22 H 7.844401 3.489279 5.634300 7.811760 6.519167 23 H 6.511386 2.107395 4.113641 6.858837 5.972559 24 H 6.338821 2.459053 4.355768 6.299389 5.242524 25 H 9.297761 4.996891 7.392016 8.632579 6.746848 26 H 8.743498 4.965087 7.233544 7.694243 5.630040 27 H 9.252829 5.312607 7.676406 8.191892 6.052901 28 H 8.142836 3.887846 6.049529 7.967722 6.557573 29 H 7.808195 4.105510 6.171205 7.175678 5.545487 30 H 6.567984 2.776201 4.661067 6.464870 5.341845 31 H 9.192255 6.674881 8.518236 7.384164 5.077168 32 H 8.850549 5.629449 7.712543 7.469900 5.274156 33 H 9.145287 6.098743 8.175112 7.507369 5.123135 34 H 8.141606 6.767543 8.126246 5.874050 3.606052 35 H 7.453248 5.867803 7.261900 5.373888 3.096626 36 H 6.567422 5.917874 6.869162 4.207873 2.090489 37 H 7.342748 6.036841 7.205782 5.532956 3.783356 38 H 5.597053 4.840852 5.628978 3.904074 2.522959 39 H 6.638828 4.709101 6.013053 5.377620 3.829135 40 H 1.079132 5.211555 3.390797 2.563948 4.697371 41 H 1.077654 4.521432 2.229479 3.624484 5.380614 42 H 1.079309 5.153921 3.310827 2.687340 4.766780 21 22 23 24 25 21 H 0.000000 22 H 3.960374 0.000000 23 H 4.042972 1.738798 0.000000 24 H 2.975548 1.746575 1.761958 0.000000 25 H 4.017752 2.524134 3.814518 3.654235 0.000000 26 H 2.842327 3.247071 4.380948 3.567570 1.748143 27 H 3.694587 3.899206 4.758118 4.553297 1.745420 28 H 4.833152 3.469617 3.159919 4.289787 3.318731 29 H 4.302135 4.506832 4.178663 4.876740 3.824996 30 H 4.308810 4.042894 3.076778 4.141939 4.412269 31 H 4.474309 6.943874 7.204351 6.876096 5.317077 32 H 4.019166 5.578069 5.836040 5.793905 3.940437 33 H 3.554662 5.662806 6.257011 5.715408 3.877651 34 H 3.961690 7.598266 7.760546 6.917970 6.562081 35 H 2.716666 6.464338 6.739951 5.615297 5.757121 36 H 3.449416 7.378778 7.256661 6.345900 6.932449 37 H 4.790542 7.709119 7.303356 7.194870 6.911392 38 H 4.167052 7.158568 6.461824 6.341810 6.951700 39 H 4.314864 6.525107 5.909828 6.127324 6.023789 40 H 6.350637 8.303781 7.103698 6.690766 9.759750 41 H 6.567322 7.754449 6.314599 6.312298 9.434985 42 H 6.663039 8.563436 7.181611 7.136209 9.866554 26 27 28 29 30 26 H 0.000000 27 H 1.755274 0.000000 28 H 4.365923 3.477134 0.000000 29 H 4.279619 3.136266 1.751283 0.000000 30 H 4.917408 4.291363 1.752449 1.753354 0.000000 31 H 4.483598 3.624483 5.670572 4.171321 5.556013 32 H 3.584888 2.306358 3.981207 2.598909 4.137141 33 H 2.843335 2.281037 5.127234 4.042914 5.319513 34 H 5.140721 5.225101 7.300959 5.935200 6.748430 35 H 4.158393 4.798942 6.925512 5.890245 6.422938 36 H 5.522199 5.885697 7.360335 6.115713 6.477153 37 H 6.171967 5.517177 6.063969 4.382003 5.127241 38 H 6.211659 5.892982 5.879354 4.442735 4.564504 39 H 5.642667 4.886438 4.553819 2.947296 3.454266 40 H 9.059213 9.726319 8.913402 8.559091 7.399500 41 H 9.046895 9.560983 8.145585 8.026908 6.618788 42 H 9.324386 9.676844 8.471038 7.990523 6.804590 31 32 33 34 35 31 H 0.000000 32 H 1.747375 0.000000 33 H 1.748783 1.759762 0.000000 34 H 2.796790 4.052047 3.169380 0.000000 35 H 3.718193 4.382231 3.237269 1.748273 0.000000 36 H 4.065105 4.892867 4.265634 1.741054 1.755435 37 H 2.885981 3.483018 4.157763 3.300799 4.347278 38 H 4.142405 4.317810 4.908364 3.852117 4.314588 39 H 3.478348 3.139462 4.282568 4.399817 4.904071 40 H 9.606825 9.388654 9.500368 8.265796 7.482494 41 H 9.833037 9.323509 9.692784 8.966479 8.199401 42 H 9.292418 9.030527 9.444380 8.289293 7.817867 36 37 38 39 40 36 H 0.000000 37 H 3.476250 0.000000 38 H 3.185149 1.749380 0.000000 39 H 4.302593 1.750377 1.753549 0.000000 40 H 6.605985 7.843875 6.122647 7.316039 0.000000 41 H 7.447032 8.077547 6.344861 7.189593 1.762502 42 H 6.734139 7.168172 5.428404 6.530781 1.774721 41 42 41 H 0.000000 42 H 1.764458 0.000000 Interatomic angles: C1-C2-N3=121.5664 C2-N3-C4=119.2446 N3-C4-C5=121.402 C2-C1-C6=121.3121 C1-C6-C7=123.3617 C6-C7-Si8=117.7275 C7-Si8-C9=110.7585 C7-Si8-C10=109.1538 C9-Si8-C10=105.0105 C7-Si8-C11=110.2039 C9-Si8-C11=109.7356 C10-Si8-C11=111.876 C6-C7-Si12=112.2591 Si8-C7-Si12=116.468 C7-Si12-C13=113.552 C7-Si12-C14=109.6559 C13-Si12-C14=106.0488 C7-Si12-C15=109.2109 C13-Si12-C15=107.1306 C14-Si12-C15=111.2142 C2-N3-C16=121.1719 C4-N3-C16=119.5834 C2-C1-H17=117.5607 C6-C1-H17=121.1221 C1-C2-H18=121.4473 N3-C2-H18=116.985 N3-C4-H19=116.6996 C5-C4-H19=121.8967 C4-C5-H20=117.7741 C6-C7-H21=103.1158 Si8-C7-H21=101.9935 Si12-C7-H21=102.2282 Si8-C9-H22=108.4677 Si8-C9-H23=113.6914 H22-C9-H23=106.1606 Si8-C9-H24=113.0949 H22-C9-H24=106.8212 H23-C9-H24=108.1625 Si8-C10-H25=108.3341 Si8-C10-H26=112.1084 H25-C10-H26=106.8396 Si8-C10-H27=114.1713 H25-C10-H27=107.099 H26-C10-H27=107.9284 Si8-C11-H28=110.3794 Si8-C11-H29=112.0691 H28-C11-H29=107.2352 Si8-C11-H30=112.2656 H28-C11-H30=107.2442 H29-C11-H30=107.3856 Si12-C13-H31=107.2143 Si12-C13-H32=113.7966 H31-C13-H32=106.956 Si12-C13-H33=113.0557 H31-C13-H33=107.073 H32-C13-H33=108.3557 Si12-C14-H34=108.4835 Si12-C14-H35=111.7885 H34-C14-H35=106.8589 Si12-C14-H36=115.2722 H34-C14-H36=106.3577 H35-C14-H36=107.6342 Si12-C15-H37=109.3388 Si12-C15-H38=114.5357 H37-C15-H38=107.1735 Si12-C15-H39=110.8394 H37-C15-H39=107.0738 H38-C15-H39=107.5604 N3-C16-H40=108.9901 N3-C16-H41=108.8044 H40-C16-H41=109.6088 N3-C16-H42=109.0129 H40-C16-H42=110.616 H41-C16-H42=109.7758 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.631712 1.210175 0.081993 2 6 0 -2.994013 1.199876 0.198391 3 7 0 -3.705808 0.081831 0.005152 4 6 0 -3.065706 -1.057942 -0.317754 5 6 0 -1.710769 -1.100134 -0.440224 6 6 0 -0.918654 0.044578 -0.224292 7 6 0 0.591138 0.022393 -0.472044 8 14 0 1.599129 1.625022 -0.048043 9 6 0 0.785731 3.158209 -0.825265 10 6 0 3.299762 1.515675 -0.850012 11 6 0 1.716330 1.844588 1.817137 12 14 0 1.403715 -1.683618 0.047625 13 6 0 3.261180 -1.579782 0.316676 14 6 0 1.144798 -2.956838 -1.327486 15 6 0 0.639216 -2.266374 1.669908 16 6 0 -5.195014 0.079097 0.141304 17 1 0 -1.131115 2.133459 0.245520 18 1 0 -3.539606 2.086241 0.441146 19 1 0 -3.674919 -1.921853 -0.479781 20 1 0 -1.266410 -2.026741 -0.718111 21 1 0 0.663665 -0.009670 -1.570082 22 1 0 1.570547 3.825055 -1.173843 23 1 0 0.185643 3.736299 -0.126188 24 1 0 0.167069 2.921757 -1.688452 25 1 0 3.714836 2.519698 -0.910552 26 1 0 3.248835 1.133482 -1.868284 27 1 0 4.009706 0.910486 -0.302290 28 1 0 2.250654 2.761342 2.057908 29 1 0 2.251197 1.025780 2.292035 30 1 0 0.736635 1.909142 2.287207 31 1 0 3.594834 -2.563336 0.644975 32 1 0 3.553217 -0.873226 1.086694 33 1 0 3.809333 -1.343493 -0.589616 34 1 0 1.856719 -3.767811 -1.185388 35 1 0 1.339969 -2.534240 -2.311323 36 1 0 0.160226 -3.415407 -1.355655 37 1 0 1.115135 -3.194847 1.979582 38 1 0 -0.428929 -2.453793 1.623165 39 1 0 0.810724 -1.539922 2.461636 40 1 0 -5.630665 -0.290244 -0.774294 41 1 0 -5.529374 1.087916 0.319702 42 1 0 -5.470809 -0.549669 0.974070 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5553056 0.3040107 0.2267921 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1417.9773360747 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65781754 A.U. after 16 cycles Convg = 0.5703D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000553150 0.008310959 -0.000673435 2 6 -0.000046979 0.000086091 -0.000045180 3 7 0.000068962 -0.000025192 -0.000005608 4 6 -0.000044549 -0.000033943 0.000120546 5 6 0.000020855 0.000111089 -0.000440376 6 6 -0.000702897 -0.009922936 0.000971809 7 6 0.003692817 -0.002424494 0.000267120 8 14 0.000010479 -0.000315897 0.000312303 9 6 -0.000130538 -0.000185845 -0.000170997 10 6 -0.000245066 0.000096952 -0.000135790 11 6 0.000165293 0.000019457 0.000081105 12 14 -0.002999660 0.003519534 -0.000238666 13 6 0.000286031 0.000192471 0.000006148 14 6 0.000132670 0.000159747 0.000018248 15 6 0.000067062 -0.000072437 -0.000011835 16 6 0.000018569 -0.000003437 0.000008693 17 1 -0.000150965 0.000030027 -0.000042307 18 1 -0.000002917 -0.000014670 -0.000002219 19 1 0.000003796 0.000046192 -0.000001073 20 1 0.000244423 0.000065268 -0.000269686 21 1 0.000630267 0.000241397 -0.000166611 22 1 0.000001032 -0.000087386 -0.000051921 23 1 0.000191417 0.000183489 0.000265654 24 1 -0.000069522 -0.000059192 -0.000260515 25 1 -0.000044427 -0.000026731 0.000045429 26 1 -0.000028042 -0.000004825 0.000014200 27 1 -0.000341635 -0.000183661 0.000094221 28 1 0.000030690 0.000029159 -0.000039952 29 1 0.000140343 0.000087665 -0.000001766 30 1 -0.000032702 -0.000065082 0.000068526 31 1 0.000019921 0.000042163 0.000006914 32 1 0.000023418 0.000037803 0.000028746 33 1 0.000188790 0.000191294 0.000124639 34 1 0.000062026 -0.000035290 0.000033735 35 1 -0.000053508 0.000020889 -0.000126267 36 1 -0.000296919 -0.000113803 0.000308677 37 1 -0.000056681 0.000048422 -0.000035561 38 1 0.000002438 -0.000035674 0.000008926 39 1 -0.000200399 0.000091756 -0.000063275 40 1 -0.000001608 -0.000003316 -0.000001779 41 1 0.000002194 0.000002525 -0.000002224 42 1 -0.000001331 -0.000000537 0.000001401 ------------------------------------------------------------------- Cartesian Forces: Max 0.009922936 RMS 0.001300288 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000638( 1) 3 N 2 -0.000044( 2) 1 -0.002437( 42) 4 C 3 0.000483( 3) 2 -0.000704( 43) 1 0.000939( 82) 0 5 C 4 0.000720( 4) 3 0.000329( 44) 2 0.000382( 83) 0 6 C 1 -0.000456( 5) 2 -0.003170( 45) 3 0.000924( 84) 0 7 C 6 -0.000431( 6) 1 0.001579( 46) 2 0.000475( 85) 0 8 Si 7 0.000154( 7) 6 -0.003986( 47) 1 -0.000122( 86) 0 9 C 8 0.000013( 8) 7 0.000322( 48) 6 -0.000859( 87) 0 10 C 8 -0.000071( 9) 7 0.002449( 49) 6 0.000962( 88) 0 11 C 8 -0.000032( 10) 7 -0.001289( 50) 6 0.000050( 89) 0 12 Si 7 -0.000275( 11) 6 -0.005403( 51) 1 -0.016491( 90) 0 13 C 12 -0.000115( 12) 7 0.002536( 52) 6 0.000603( 91) 0 14 C 12 -0.000127( 13) 7 -0.001169( 53) 6 -0.000654( 92) 0 15 C 12 -0.000043( 14) 7 -0.000425( 54) 6 -0.000699( 93) 0 16 C 3 0.000006( 15) 2 0.000047( 55) 1 0.000012( 94) 0 17 H 1 0.000153( 16) 2 -0.000065( 56) 3 0.000054( 95) 0 18 H 2 0.000001( 17) 1 -0.000007( 57) 6 0.000025( 96) 0 19 H 4 0.000002( 18) 3 0.000006( 58) 2 -0.000083( 97) 0 20 H 5 0.000335( 19) 4 0.000280( 59) 3 -0.000127( 98) 0 21 H 7 -0.000049( 20) 6 0.000394( 60) 1 -0.001352( 99) 0 22 H 9 0.000072( 21) 8 0.000021( 61) 7 0.000138( 100) 0 23 H 9 0.000119( 22) 8 -0.000426( 62) 7 -0.000545( 101) 0 24 H 9 -0.000112( 23) 8 0.000062( 63) 7 -0.000474( 102) 0 25 H 10 0.000028( 24) 8 -0.000106( 64) 7 -0.000071( 103) 0 26 H 10 -0.000012( 25) 8 -0.000025( 65) 7 0.000051( 104) 0 27 H 10 -0.000326( 26) 8 0.000127( 66) 7 -0.000414( 105) 0 28 H 11 -0.000006( 27) 8 0.000040( 67) 7 -0.000105( 106) 0 29 H 11 0.000145( 28) 8 -0.000042( 68) 7 -0.000147( 107) 0 30 H 11 0.000047( 29) 8 -0.000148( 69) 7 -0.000097( 108) 0 31 H 13 0.000036( 30) 12 -0.000023( 70) 7 -0.000055( 109) 0 32 H 13 -0.000003( 31) 12 -0.000047( 71) 7 0.000089( 110) 0 33 H 13 -0.000234( 32) 12 -0.000017( 72) 7 -0.000342( 111) 0 34 H 14 0.000009( 33) 12 0.000153( 73) 7 0.000048( 112) 0 35 H 14 0.000022( 34) 12 -0.000164( 74) 7 0.000212( 113) 0 36 H 14 0.000153( 35) 12 -0.000498( 75) 7 0.000628( 114) 0 37 H 15 -0.000005( 36) 12 0.000044( 76) 7 0.000155( 115) 0 38 H 15 0.000012( 37) 12 -0.000071( 77) 7 0.000003( 116) 0 39 H 15 0.000222( 38) 12 -0.000116( 78) 7 -0.000023( 117) 0 40 H 16 0.000001( 39) 3 -0.000005( 79) 2 -0.000006( 118) 0 41 H 16 -0.000003( 40) 3 -0.000003( 80) 2 -0.000005( 119) 0 42 H 16 -0.000001( 41) 3 0.000003( 81) 2 0.000002( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.016490920 RMS 0.001739367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 9 out of a maximum of 130 on scan point 6 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 3 4 5 6 7 8 9 Trust test= 1.65D-01 RLast= 1.59D-01 DXMaxT set to 7.07D-02 Eigenvalues --- -0.00038 0.00025 0.00126 0.00337 0.00441 Eigenvalues --- 0.00453 0.00695 0.01499 0.03066 0.03609 Eigenvalues --- 0.04119 0.05327 0.07524 0.07617 0.07743 Eigenvalues --- 0.07797 0.07859 0.08019 0.08070 0.08154 Eigenvalues --- 0.08175 0.08410 0.08505 0.08797 0.09214 Eigenvalues --- 0.09454 0.10368 0.12103 0.12324 0.15654 Eigenvalues --- 0.16731 0.17294 0.17779 0.18322 0.18433 Eigenvalues --- 0.18632 0.19135 0.19541 0.19826 0.19999 Eigenvalues --- 0.20337 0.20521 0.20869 0.21766 0.22183 Eigenvalues --- 0.23033 0.24222 0.24309 0.26040 0.28273 Eigenvalues --- 0.29754 0.30005 0.30173 0.30311 0.31076 Eigenvalues --- 0.31191 0.31413 0.31690 0.31926 0.32323 Eigenvalues --- 0.32479 0.32617 0.32851 0.33413 0.33635 Eigenvalues --- 0.33733 0.34037 0.34115 0.34380 0.34963 Eigenvalues --- 0.35113 0.35159 0.35815 0.36399 0.37338 Eigenvalues --- 0.37642 0.38278 0.38320 0.38348 0.38396 Eigenvalues --- 0.38414 0.38474 0.38511 0.38521 0.38561 Eigenvalues --- 0.38611 0.38751 0.38866 0.39056 0.39186 Eigenvalues --- 0.39292 0.39461 0.39499 0.39757 0.40314 Eigenvalues --- 0.40706 0.40930 0.41155 0.41247 0.41318 Eigenvalues --- 0.41621 0.43690 0.44543 0.44688 0.47258 Eigenvalues --- 0.48155 0.48456 0.49262 0.51831 0.56220 Eigenvalues --- 0.57983 0.59941 0.61786 0.73923 0.80383 Eigenvalues --- 0.83242 2.06839 3.46272 24.159481000.00000 RFO step: Lambda=-7.40670655D-04. Quartic linear search produced a step of -0.33056. Maximum step size ( 0.071) exceeded in Quadratic search. -- Step size scaled by 0.053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.58383 -0.00064 0.00007 0.00005 0.00012 2.58395 r2 2.53112 -0.00004 -0.00008 -0.00004 -0.00012 2.53100 r3 2.54453 0.00048 0.00022 0.00003 0.00025 2.54478 r4 2.57214 0.00072 -0.00009 -0.00002 -0.00011 2.57202 r5 2.64621 -0.00046 -0.00031 -0.00004 -0.00035 2.64586 r6 2.89156 -0.00043 -0.00003 0.00026 0.00022 2.89178 r7 3.66638 0.00015 -0.00006 -0.00010 -0.00016 3.66623 r8 3.59364 0.00001 -0.00053 -0.00022 -0.00074 3.59289 r9 3.55914 -0.00007 -0.00022 0.00032 0.00010 3.55925 r10 3.55592 -0.00003 -0.00016 0.00007 -0.00008 3.55584 r11 3.70348 -0.00028 0.00075 0.00027 0.00102 3.70450 r12 3.55216 -0.00011 -0.00008 -0.00005 -0.00013 3.55202 r13 3.57506 -0.00013 0.00049 -0.00081 -0.00031 3.57474 r14 3.56346 -0.00004 0.00014 0.00016 0.00029 3.56375 r15 2.82593 0.00001 0.00000 0.00002 0.00002 2.82595 r16 2.00862 0.00015 0.00010 0.00004 0.00013 2.00876 r17 2.01966 0.00000 0.00000 0.00000 0.00000 2.01966 r18 2.02098 0.00000 0.00000 0.00001 0.00000 2.02098 r19 2.01172 0.00034 0.00015 -0.00001 0.00013 2.01185 r20 2.08040 -0.00005 0.00010 -0.00006 0.00004 2.08043 r21 2.05462 0.00007 0.00018 0.00004 0.00023 2.05484 r22 2.05538 0.00012 -0.00055 -0.00005 -0.00060 2.05478 r23 2.05602 -0.00011 0.00023 0.00000 0.00023 2.05625 r24 2.05626 0.00003 0.00010 -0.00007 0.00004 2.05629 r25 2.05758 -0.00001 0.00003 -0.00007 -0.00004 2.05754 r26 2.04429 -0.00033 -0.00017 0.00016 -0.00001 2.04428 r27 2.05617 -0.00001 -0.00002 0.00002 0.00000 2.05616 r28 2.05456 0.00014 0.00001 0.00009 0.00010 2.05466 r29 2.05706 0.00005 0.00001 -0.00012 -0.00011 2.05695 r30 2.05840 0.00004 0.00002 0.00001 0.00003 2.05843 r31 2.05053 0.00000 0.00015 0.00012 0.00027 2.05080 r32 2.05074 -0.00023 -0.00013 -0.00018 -0.00031 2.05043 r33 2.05685 0.00001 -0.00008 0.00009 0.00001 2.05687 r34 2.05678 0.00002 -0.00003 0.00007 0.00004 2.05682 r35 2.05317 0.00015 0.00017 -0.00022 -0.00005 2.05312 r36 2.05664 0.00000 0.00003 0.00000 0.00002 2.05667 r37 2.05124 0.00001 -0.00003 -0.00016 -0.00019 2.05105 r38 2.05623 0.00022 -0.00013 0.00011 -0.00002 2.05621 r39 2.03926 0.00000 0.00000 0.00004 0.00004 2.03930 r40 2.03647 0.00000 0.00000 -0.00001 -0.00001 2.03646 r41 2.03960 0.00000 0.00000 -0.00003 -0.00003 2.03957 a1 2.12173 -0.00244 -0.00005 0.00000 -0.00006 2.12168 a2 2.08121 -0.00070 0.00007 0.00004 0.00011 2.08132 a3 2.11886 0.00033 -0.00001 -0.00005 -0.00006 2.11881 a4 2.11730 -0.00317 -0.00007 -0.00008 -0.00015 2.11715 a5 2.15307 0.00158 0.00013 0.00000 0.00012 2.15319 a6 2.05473 -0.00399 -0.00003 -0.00196 -0.00199 2.05274 a7 1.93310 0.00032 0.00098 -0.00100 -0.00003 1.93307 a8 1.90509 0.00245 0.00005 0.00099 0.00105 1.90614 a9 1.92342 -0.00129 0.00065 0.00018 0.00083 1.92425 a10 1.95929 -0.00540 -0.00193 0.00011 -0.00182 1.95747 a11 1.98186 0.00254 0.00081 0.00102 0.00183 1.98368 a12 1.91386 -0.00117 -0.00062 -0.00060 -0.00122 1.91263 a13 1.90609 -0.00042 0.00055 0.00075 0.00130 1.90739 a14 2.11485 0.00005 0.00007 0.00011 0.00018 2.11503 a15 2.05182 -0.00006 0.00014 -0.00004 0.00010 2.05192 a16 2.11965 -0.00001 -0.00004 -0.00002 -0.00006 2.11960 a17 2.03679 0.00001 -0.00007 -0.00001 -0.00008 2.03671 a18 2.05555 0.00028 0.00019 0.00006 0.00025 2.05580 a19 1.79971 0.00039 -0.00128 0.00023 -0.00106 1.79865 a20 1.89312 0.00002 -0.00183 0.00006 -0.00176 1.89135 a21 1.98429 -0.00043 0.00482 0.00069 0.00551 1.98980 a22 1.97388 0.00006 -0.00253 -0.00082 -0.00336 1.97052 a23 1.89079 -0.00011 -0.00072 0.00002 -0.00070 1.89009 a24 1.95666 -0.00002 -0.00040 0.00135 0.00095 1.95761 a25 1.99267 0.00013 0.00103 -0.00132 -0.00029 1.99237 a26 1.92648 0.00004 -0.00003 -0.00026 -0.00029 1.92619 a27 1.95598 -0.00004 -0.00045 -0.00068 -0.00112 1.95485 a28 1.95941 -0.00015 0.00037 0.00108 0.00145 1.96085 a29 1.87124 -0.00002 0.00005 -0.00002 0.00003 1.87128 a30 1.98612 -0.00005 0.00001 -0.00049 -0.00048 1.98564 a31 1.97319 -0.00002 -0.00021 0.00054 0.00033 1.97353 a32 1.89339 0.00015 0.00035 -0.00021 0.00014 1.89354 a33 1.95108 -0.00016 0.00140 -0.00267 -0.00127 1.94981 a34 2.01188 -0.00050 -0.00203 0.00336 0.00133 2.01321 a35 1.90832 0.00004 -0.00052 -0.00056 -0.00108 1.90724 a36 1.99903 -0.00007 0.00021 0.00130 0.00151 2.00054 a37 1.93451 -0.00012 0.00049 -0.00070 -0.00021 1.93430 a38 1.90224 0.00000 -0.00001 0.00004 0.00003 1.90227 a39 1.89899 0.00000 0.00000 -0.00001 -0.00001 1.89898 a40 1.90263 0.00000 0.00001 -0.00006 -0.00004 1.90259 d1 -0.00568 0.00094 0.00050 0.00027 0.00077 -0.00490 d2 0.01020 0.00038 -0.00003 -0.00005 -0.00007 0.01013 d3 -0.01787 0.00092 -0.00095 -0.00012 -0.00108 -0.01895 d4 3.05624 0.00047 -0.00190 0.00015 -0.00175 3.05449 d6 5.41118 -0.00086 0.00016 -0.00738 -0.00722 5.40396 d7 3.40157 0.00096 0.00216 -0.00719 -0.00503 3.39654 d8 1.25067 0.00005 0.00214 -0.00667 -0.00453 1.24614 d10 3.48208 0.00060 -0.00309 0.00841 0.00532 3.48740 d11 1.41526 -0.00065 -0.00440 0.00929 0.00489 1.42015 d12 5.56744 -0.00070 -0.00313 0.00761 0.00449 5.57193 d13 3.13630 0.00001 0.00048 0.00130 0.00178 3.13808 d14 3.13783 0.00005 0.00105 0.00005 0.00110 3.13893 d15 3.13138 0.00003 -0.00073 -0.00011 -0.00084 3.13053 d16 3.16005 -0.00008 -0.00023 -0.00034 -0.00058 3.15947 d17 3.16393 -0.00013 -0.00009 -0.00088 -0.00097 3.16296 d18 4.52547 -0.00135 0.00066 0.00083 0.00149 4.52696 d19 3.80408 0.00014 -0.01990 -0.00565 -0.02555 3.77853 d20 1.74740 -0.00055 -0.02182 -0.00676 -0.02857 1.71883 d21 5.86882 -0.00047 -0.02297 -0.00644 -0.02941 5.83941 d22 2.80039 -0.00007 0.01032 -0.01977 -0.00946 2.79093 d23 0.74707 0.00005 0.01124 -0.02059 -0.00935 0.73772 d24 4.88126 -0.00041 0.01032 -0.02061 -0.01030 4.87097 d25 3.17665 -0.00011 -0.00374 -0.00155 -0.00529 3.17136 d26 1.09184 -0.00015 -0.00345 -0.00080 -0.00425 1.08759 d27 5.26392 -0.00010 -0.00342 -0.00112 -0.00454 5.25938 d28 3.09532 -0.00006 -0.00093 0.00117 0.00024 3.09556 d29 1.03489 0.00009 -0.00116 0.00154 0.00038 1.03526 d30 5.15078 -0.00034 -0.00120 0.00148 0.00028 5.15106 d31 2.82143 0.00005 -0.01604 0.02897 0.01293 2.83437 d32 0.76933 0.00021 -0.01696 0.03052 0.01356 0.78289 d33 4.89996 0.00063 -0.01696 0.03116 0.01420 4.91416 d34 3.17809 0.00015 0.00266 0.00003 0.00269 3.18078 d35 1.07885 0.00000 0.00314 -0.00050 0.00264 1.08150 d36 5.23425 -0.00002 0.00256 -0.00096 0.00159 5.23584 d37 2.16688 -0.00001 0.00033 -0.01313 -0.01280 2.15408 d38 6.36476 0.00000 0.00037 -0.01344 -0.01307 6.35170 d39 4.27570 0.00000 0.00035 -0.01307 -0.01272 4.26298 d5 6.46831 -0.00012 -0.00151 -0.00006 -0.00158 6.46673 d9 2.61799 -0.01649 0.00000 0.00000 0.00000 2.61799 Item Value Threshold Converged? Maximum Force 0.005403 0.002500 NO RMS Force 0.000875 0.001667 YES Maximum Displacement 0.029407 0.010000 NO RMS Displacement 0.005783 0.006667 YES Predicted change in Energy=-5.299571D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.367369( 1) 3 3 N 2 1.339347( 2) 1 121.563( 42) 4 4 C 3 1.346641( 3) 2 119.251( 43) 1 -0.281( 82) 0 5 5 C 4 1.361056( 4) 3 121.399( 44) 2 0.580( 83) 0 6 6 C 1 1.400129( 5) 2 121.304( 45) 3 -1.086( 84) 0 7 7 C 6 1.530263( 6) 1 123.369( 46) 2 175.010( 85) 0 8 8 Si 7 1.940084( 7) 6 117.613( 47) 1 370.516( 86) 0 9 9 C 8 1.901277( 8) 7 110.757( 48) 6 309.624( 87) 0 10 10 C 8 1.883471( 9) 7 109.214( 49) 6 194.608( 88) 0 11 11 C 8 1.881669( 10) 7 110.251( 50) 6 71.399( 89) 0 12 12 Si 7 1.960338( 11) 6 112.155( 51) 1 150.000( 90) 0 13 13 C 12 1.879649( 12) 7 113.657( 52) 6 199.814( 91) 0 14 14 C 12 1.891674( 13) 7 109.586( 53) 6 81.369( 92) 0 15 15 C 12 1.885855( 14) 7 109.286( 54) 6 319.248( 93) 0 16 16 C 3 1.495430( 15) 2 121.182( 55) 1 179.799( 94) 0 17 17 H 1 1.062988( 16) 2 117.566( 56) 3 179.848( 95) 0 18 18 H 2 1.068757( 17) 1 121.444( 57) 6 179.366( 96) 0 19 19 H 4 1.069458( 18) 3 116.695( 58) 2 181.024( 97) 0 20 20 H 5 1.064626( 19) 4 117.789( 59) 3 181.224( 98) 0 21 21 H 7 1.100918( 20) 6 103.055( 60) 1 259.376( 99) 0 22 22 H 9 1.087377( 21) 8 108.367( 61) 7 216.494(100) 0 23 23 H 9 1.087344( 22) 8 114.007( 62) 7 98.482(101) 0 24 24 H 9 1.088122( 23) 8 112.903( 63) 7 334.573(102) 0 25 25 H 10 1.088144( 24) 8 108.294( 64) 7 159.909(103) 0 26 26 H 10 1.088803( 25) 8 112.163( 65) 7 42.268(104) 0 27 27 H 10 1.081788( 26) 8 114.154( 66) 7 279.086(105) 0 28 28 H 11 1.088076( 27) 8 110.363( 67) 7 181.706(106) 0 29 29 H 11 1.087277( 28) 8 112.005( 68) 7 62.314(107) 0 30 30 H 11 1.088490( 29) 8 112.349( 69) 7 301.340(108) 0 31 31 H 13 1.089273( 30) 12 107.216( 70) 7 177.363(109) 0 32 32 H 13 1.085239( 31) 12 113.769( 71) 7 59.316(110) 0 33 33 H 13 1.085040( 32) 12 113.075( 72) 7 295.134(111) 0 34 34 H 14 1.088447( 33) 12 108.492( 73) 7 162.397(112) 0 35 35 H 14 1.088421( 34) 12 111.716( 74) 7 44.856(113) 0 36 36 H 14 1.086466( 35) 12 115.348( 75) 7 281.560(114) 0 37 37 H 15 1.088341( 36) 12 109.277( 76) 7 182.245(115) 0 38 38 H 15 1.085370( 37) 12 114.622( 77) 7 61.965(116) 0 39 39 H 15 1.088101( 38) 12 110.827( 78) 7 299.992(117) 0 40 40 H 16 1.079153( 39) 3 108.992( 79) 2 123.420(118) 0 41 41 H 16 1.077649( 40) 3 108.804( 80) 2 363.925(119) 0 42 42 H 16 1.079293( 41) 3 109.010( 81) 2 244.251(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.367369 3 7 0 1.141209 0.000000 2.068434 4 6 0 2.316875 -0.005760 1.411763 5 6 0 2.369480 0.000192 0.051736 6 6 0 1.196092 0.022667 -0.727469 7 6 0 1.255851 -0.087393 -2.252599 8 14 0 -0.414593 0.047353 -3.230036 9 6 0 -1.718367 -1.129209 -2.501523 10 6 0 -0.150675 -0.556167 -4.994569 11 6 0 -1.054706 1.816224 -3.185023 12 14 0 2.794488 0.867818 -3.002992 13 6 0 2.613760 1.271660 -4.829828 14 6 0 4.342701 -0.209148 -2.855992 15 6 0 3.013620 2.506229 -2.095224 16 6 0 1.131270 0.004488 3.563825 17 1 0 -0.942310 -0.002505 -0.491924 18 1 0 -0.911783 -0.007193 1.924901 19 1 0 3.202134 -0.022609 2.011574 20 1 0 3.329414 -0.024988 -0.407959 21 1 0 1.530265 -1.141070 -2.415331 22 1 0 -2.314442 -1.528343 -3.318699 23 1 0 -2.418142 -0.648148 -1.822397 24 1 0 -1.279240 -1.981651 -1.987208 25 1 0 -1.120028 -0.815597 -5.415409 26 1 0 0.461017 -1.456051 -5.033717 27 1 0 0.294885 0.178592 -5.651739 28 1 0 -2.006673 1.887769 -3.707084 29 1 0 -0.370017 2.509631 -3.667267 30 1 0 -1.216259 2.172194 -2.169151 31 1 0 3.496709 1.837814 -5.123745 32 1 0 1.751144 1.889382 -5.057983 33 1 0 2.577803 0.388444 -5.459072 34 1 0 5.098745 0.178484 -3.536327 35 1 0 4.147568 -1.237684 -3.153814 36 1 0 4.800612 -0.233439 -1.871037 37 1 0 3.843061 3.054254 -2.538149 38 1 0 3.222656 2.411036 -1.034437 39 1 0 2.127284 3.128519 -2.200709 40 1 0 1.689370 -0.847165 3.921292 41 1 0 0.111117 -0.062455 3.904607 42 1 0 1.573918 0.923835 3.915586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367369 0.000000 3 N 2.362367 1.339347 0.000000 4 C 2.713120 2.317308 1.346641 0.000000 5 C 2.370045 2.710226 2.361296 1.361056 0.000000 6 C 1.400129 2.412363 2.796533 2.415217 1.408725 7 C 2.580504 3.832619 4.323437 3.815754 2.560820 8 Si 3.256879 4.616304 5.522368 5.386097 4.303872 9 C 3.238135 4.381350 5.507885 5.732288 4.950271 10 C 5.027697 6.387979 7.201687 6.887150 5.667972 11 C 3.815160 5.013517 5.976581 5.984782 5.049716 12 Si 4.192879 5.259499 5.404240 4.525628 3.203868 13 C 5.637030 6.845007 7.167395 6.377884 5.050344 14 C 5.201874 6.061318 5.877352 4.728538 3.520271 15 C 4.444440 5.229975 5.207990 4.369725 3.362227 16 C 3.739069 2.470670 1.495430 2.457058 3.723969 17 H 1.062988 2.084448 3.300983 3.774430 3.356118 18 H 2.129940 1.068757 2.058016 3.269182 3.778292 19 H 3.781614 3.266370 2.061833 1.069458 2.129506 20 H 3.354408 3.773250 3.304753 2.082545 1.064626 21 H 3.078567 4.237048 4.643012 4.068701 2.844852 22 H 4.325071 5.445338 6.580164 6.792984 5.969538 23 H 3.096553 4.054888 5.312969 5.769995 5.182089 24 H 3.084216 4.100803 5.121889 5.328151 4.625814 25 H 5.589841 6.922842 7.860426 7.686249 6.536961 26 H 5.260317 6.580770 7.281710 6.862344 5.623585 27 H 5.662243 7.027569 7.768476 7.349522 6.071688 28 H 4.618753 5.774122 6.843204 6.962838 6.069793 29 H 4.459149 5.637617 6.440522 6.272409 5.256720 30 H 3.301958 4.324892 5.313493 5.481739 4.744202 31 H 6.469722 7.598625 7.788028 6.892288 5.606523 32 H 5.676219 6.922530 7.397811 6.765296 5.482756 33 H 6.049581 7.307275 7.673203 6.887079 5.528395 34 H 6.207630 7.076390 6.863476 5.679466 4.511638 35 H 5.355438 6.259016 6.151579 5.070854 3.869042 36 H 5.157630 5.795485 5.381929 4.122810 3.108383 37 H 5.526281 6.273010 6.152160 5.224435 4.266877 38 H 4.155559 4.686927 4.446721 3.556014 2.778462 39 H 4.376767 5.200399 5.383824 4.786397 3.862460 40 H 4.352952 3.177134 2.109799 2.720196 4.019207 41 H 3.906687 2.540438 2.106305 3.329092 4.466401 42 H 4.320012 3.134342 2.110137 2.772231 4.051589 6 7 8 9 10 6 C 0.000000 7 C 1.530263 0.000000 8 Si 2.976199 1.940084 0.000000 9 C 3.601134 3.161221 1.901277 0.000000 10 C 4.511870 3.117124 1.883471 3.000219 0.000000 11 C 3.784509 3.135577 1.881669 3.095674 3.117686 12 Si 2.906399 1.960338 3.320078 4.960389 3.829895 13 C 4.516539 3.214507 3.637195 5.472889 3.318161 14 C 3.805982 3.147627 4.778865 6.140742 4.988423 15 C 3.367824 3.137099 4.368812 5.981069 5.272307 16 C 4.291821 5.818483 6.967645 6.796628 8.672013 17 H 2.151482 2.817639 2.788948 2.431094 4.605110 18 H 3.388081 4.707076 5.179145 4.637103 6.982816 19 H 3.395381 4.687791 6.368680 6.767861 7.785374 20 H 2.157643 2.776014 4.689024 5.575160 5.781882 21 H 2.077218 1.100918 2.420448 3.249798 3.133710 22 H 4.630762 3.994984 2.469839 1.087377 2.904403 23 H 3.835564 3.741356 2.545462 1.087344 3.900326 24 H 3.425128 3.175741 2.531618 1.088122 3.514240 25 H 5.295648 4.022245 2.453197 2.991169 1.088144 26 H 4.612019 3.199939 2.506030 3.356866 1.088803 27 H 5.008485 3.542366 2.526901 3.960731 1.081788 28 H 4.755462 4.081771 2.479804 3.261695 3.327938 29 H 4.156934 3.374799 2.501194 4.051934 3.347978 30 H 3.538127 3.350227 2.506610 3.355868 4.069694 31 H 5.283450 4.119630 4.700018 6.548000 4.364773 32 H 4.748269 3.467440 3.380071 5.261643 3.098652 33 H 4.942772 3.500779 3.746916 5.432076 2.924490 34 H 4.810890 4.060356 5.523397 7.018113 5.497508 35 H 4.023288 3.239967 4.740300 5.903088 4.725223 36 H 3.790238 3.568228 5.396674 6.610372 5.863092 37 H 4.413108 4.079846 5.258116 6.959324 5.917691 38 H 3.147300 3.405054 4.861815 6.252951 5.988848 39 H 3.561442 3.332293 4.124832 5.745240 5.154771 40 H 4.755093 6.235553 7.507884 7.276316 9.108404 41 H 4.758208 6.262764 7.154828 6.747109 8.916704 42 H 4.744767 6.258614 7.468756 7.498895 9.195406 11 12 13 14 15 11 C 0.000000 12 Si 3.968489 0.000000 13 C 4.057041 1.879649 0.000000 14 C 5.774287 1.891674 3.012982 0.000000 15 C 4.267908 1.885855 3.026897 3.117450 0.000000 16 C 7.321736 6.828961 8.617245 7.181433 6.467363 17 H 3.251645 4.585476 5.752091 5.793346 4.951131 18 H 5.427393 6.227858 7.726014 7.106851 6.155281 19 H 6.964669 5.109296 6.987568 5.002888 4.826629 20 H 5.506601 2.795969 4.663302 2.655848 3.058373 21 H 4.002510 2.445248 3.581204 2.995406 3.950391 22 H 3.576442 5.651764 5.866064 6.802348 6.794329 23 H 3.128712 5.555490 6.168496 6.853469 6.287174 24 H 3.988613 5.074106 5.815495 5.958421 6.211391 25 H 3.450417 4.896640 4.317490 6.062987 6.256612 26 H 4.052515 3.869018 3.480845 4.622199 5.554294 27 H 3.253909 3.706603 2.692121 4.934709 5.045612 28 H 1.088076 4.958548 4.794638 6.740621 5.308854 29 H 1.087277 3.626417 3.433227 5.500876 3.730995 30 H 1.088490 4.299160 4.749654 6.086425 4.243691 31 H 4.947170 2.435487 1.089273 3.169930 3.138804 32 H 3.374333 2.520942 1.085239 3.996094 3.279068 33 H 4.517187 2.511789 1.085040 3.201251 3.998803 34 H 6.377348 2.463581 3.007213 1.088447 3.441355 35 H 6.032493 2.507331 3.385025 1.088421 4.052570 36 H 6.341327 2.553159 3.975184 1.086466 3.278624 37 H 5.093062 2.469025 3.152874 3.316693 1.088341 38 H 4.824380 2.537727 4.009231 3.382001 1.085370 39 H 3.579951 2.489897 3.255281 4.059247 1.088101 40 H 8.069901 7.218599 9.051300 7.306081 7.014083 41 H 7.426401 7.468655 9.183324 7.977062 7.142873 42 H 7.623954 7.025642 8.813883 7.402978 6.380169 16 17 18 19 20 16 C 0.000000 17 H 4.555094 0.000000 18 H 2.619213 2.417022 0.000000 19 H 2.588183 4.841933 4.114859 0.000000 20 H 4.539578 4.272608 4.840486 2.422880 0.000000 21 H 6.100967 3.333084 5.107533 4.862467 2.917553 22 H 7.848034 3.493077 5.637081 7.817394 6.525764 23 H 6.483491 2.089281 4.089276 6.832140 5.951753 24 H 6.369401 2.503280 4.397511 6.317501 5.249976 25 H 9.293413 4.993337 7.387627 8.629600 6.745158 26 H 8.746436 4.970916 7.239208 7.694453 5.627902 27 H 9.255077 5.309156 7.674375 8.198715 6.061933 28 H 8.139997 3.878564 6.042260 7.967701 6.558711 29 H 7.798608 4.089151 6.156318 7.170895 5.543750 30 H 6.563296 2.759974 4.647977 6.466669 5.347200 31 H 9.188593 6.674236 8.516000 7.379751 5.073130 32 H 8.847182 5.628750 7.710307 7.465904 5.270529 33 H 9.146177 6.100541 8.176601 7.507950 5.123435 34 H 8.135311 6.767237 8.123173 5.866581 3.599808 35 H 7.467778 5.875217 7.273547 5.389943 3.111225 36 H 6.561890 5.910705 6.862346 4.204075 2.085299 37 H 7.340910 6.035776 7.204152 5.529724 3.779321 38 H 5.595478 4.844218 5.630195 3.898876 2.517556 39 H 6.631852 4.705918 6.007434 5.369193 3.821475 40 H 1.079153 5.207270 3.384838 2.572037 4.701929 41 H 1.077649 4.521370 2.229040 3.624851 5.381177 42 H 1.079293 5.159036 3.317884 2.678079 4.761835 21 22 23 24 25 21 H 0.000000 22 H 3.968354 0.000000 23 H 4.022992 1.739084 0.000000 24 H 2.963644 1.746425 1.761389 0.000000 25 H 4.016274 2.516114 3.823987 3.624582 0.000000 26 H 2.845778 3.263386 4.388034 3.547671 1.748020 27 H 3.707021 3.894264 4.765277 4.535781 1.745349 28 H 4.832435 3.451867 3.186256 4.296457 3.318540 29 H 4.301864 4.495278 4.191650 4.880666 3.830882 30 H 4.310651 4.027585 3.085302 4.158304 4.412975 31 H 4.480642 6.954041 7.215564 6.872836 5.332909 32 H 4.026914 5.588823 5.855853 5.796360 3.960845 33 H 3.563861 5.673565 6.265732 5.705083 3.889161 34 H 3.966346 7.610254 7.753997 6.909750 6.572084 35 H 2.721206 6.470645 6.725233 5.600420 5.748090 36 H 3.437327 7.375399 7.230820 6.327270 6.924988 37 H 4.792165 7.715199 7.309086 7.204293 6.920016 38 H 4.169954 7.169102 6.465145 6.361646 6.961537 39 H 4.316466 6.531860 5.921759 6.145228 6.036173 40 H 6.345431 8.301324 7.064080 6.708954 9.750267 41 H 6.566507 7.759402 6.287986 6.350582 9.431100 42 H 6.659298 8.571313 7.164644 7.171146 9.866633 26 27 28 29 30 26 H 0.000000 27 H 1.755451 0.000000 28 H 4.362407 3.464122 0.000000 29 H 4.276031 3.132725 1.751269 0.000000 30 H 4.917637 4.287939 1.752395 1.753380 0.000000 31 H 4.480299 3.644650 5.683014 4.186196 5.572567 32 H 3.585658 2.323798 3.993259 2.611153 4.151001 33 H 2.839696 2.300624 5.131751 4.049647 5.329189 34 H 5.140273 5.249004 7.310116 5.946323 6.761903 35 H 4.143956 4.805062 6.924539 5.891907 6.431754 36 H 5.507215 5.896189 7.362726 6.122604 6.486808 37 H 6.165139 5.527515 6.078362 4.395628 5.148874 38 H 6.210899 5.905517 5.895993 4.455201 4.587874 39 H 5.640981 4.895852 4.571458 2.961474 3.477762 40 H 9.059348 9.728293 8.906892 8.549584 7.392746 41 H 9.053076 9.561151 8.137951 8.011267 6.606521 42 H 9.326974 9.681168 8.476727 7.987070 6.809369 31 32 33 34 35 31 H 0.000000 32 H 1.747565 0.000000 33 H 1.748573 1.759845 0.000000 34 H 2.799963 4.055743 3.177450 0.000000 35 H 3.709842 4.375757 3.228416 1.748309 0.000000 36 H 4.070670 4.895125 4.266335 1.741193 1.755133 37 H 2.878367 3.476005 4.152014 3.292895 4.346550 38 H 4.138373 4.315831 4.907557 3.842325 4.319766 39 H 3.476404 3.137030 4.281111 4.395016 4.904455 40 H 9.606679 9.387220 9.503014 8.263890 7.500158 41 H 9.827736 9.318121 9.693624 8.961137 8.215558 42 H 9.286656 9.027105 9.443445 8.277135 7.827659 36 37 38 39 40 36 H 0.000000 37 H 3.488677 0.000000 38 H 3.191096 1.749223 0.000000 39 H 4.307914 1.750220 1.753514 0.000000 40 H 6.603603 7.847537 6.125854 7.312778 0.000000 41 H 7.441684 8.071579 6.339873 7.177891 1.762648 42 H 6.725760 7.165081 5.425203 6.525021 1.774769 41 42 41 H 0.000000 42 H 1.764278 0.000000 Interatomic angles: C1-C2-N3=121.5631 C2-N3-C4=119.2509 N3-C4-C5=121.3988 C2-C1-C6=121.3036 C1-C6-C7=123.3688 C6-C7-Si8=117.6134 C7-Si8-C9=110.757 C7-Si8-C10=109.2138 C9-Si8-C10=104.8785 C7-Si8-C11=110.2515 C9-Si8-C11=109.8336 C10-Si8-C11=111.7958 C6-C7-Si12=112.1547 Si8-C7-Si12=116.6861 C7-Si12-C13=113.6567 C7-Si12-C14=109.5859 C13-Si12-C14=106.0536 C7-Si12-C15=109.2857 C13-Si12-C15=106.9984 C14-Si12-C15=111.23 C2-N3-C16=121.1822 C4-N3-C16=119.5668 C2-C1-H17=117.5663 C6-C1-H17=121.1234 C1-C2-H18=121.4439 N3-C2-H18=116.9915 N3-C4-H19=116.695 C5-C4-H19=121.9046 C4-C5-H20=117.7885 C6-C7-H21=103.0552 Si8-C7-H21=101.9243 Si12-C7-H21=102.3649 Si8-C9-H22=108.3666 Si8-C9-H23=114.0072 H22-C9-H23=106.1994 Si8-C9-H24=112.9025 H22-C9-H24=106.7908 H23-C9-H24=108.1255 Si8-C10-H25=108.2942 Si8-C10-H26=112.1627 H25-C10-H26=106.8291 Si8-C10-H27=114.1545 H25-C10-H27=107.0915 H26-C10-H27=107.9462 Si8-C11-H28=110.3628 Si8-C11-H29=112.0047 H28-C11-H29=107.2303 Si8-C11-H30=112.3487 H28-C11-H30=107.2436 H29-C11-H30=107.3883 Si12-C13-H31=107.2162 Si12-C13-H32=113.7688 H31-C13-H32=106.9617 Si12-C13-H33=113.0748 H31-C13-H33=107.0651 H32-C13-H33=108.3649 Si12-C14-H34=108.4917 Si12-C14-H35=111.7157 H34-C14-H35=106.8602 Si12-C14-H36=115.3484 H34-C14-H36=106.3711 H35-C14-H36=107.6076 Si12-C15-H37=109.2766 Si12-C15-H38=114.6224 H37-C15-H38=107.1658 Si12-C15-H39=110.8271 H37-C15-H39=107.0595 H38-C15-H39=107.5651 N3-C16-H40=108.9919 N3-C16-H41=108.8035 H40-C16-H41=109.6211 N3-C16-H42=109.0105 H40-C16-H42=110.6201 H41-C16-H42=109.7609 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.629526 1.209757 0.086873 2 6 0 -2.991937 1.199573 0.202763 3 7 0 -3.703953 0.082388 0.005834 4 6 0 -3.064049 -1.056963 -0.319500 5 6 0 -1.709074 -1.099428 -0.440807 6 6 0 -0.916927 0.044640 -0.221454 7 6 0 0.592693 0.022515 -0.470980 8 14 0 1.597690 1.627138 -0.047789 9 6 0 0.788103 3.156583 -0.835330 10 6 0 3.301855 1.518806 -0.842492 11 6 0 1.709446 1.852841 1.816948 12 14 0 1.402654 -1.685849 0.047073 13 6 0 3.259030 -1.586936 0.324867 14 6 0 1.147142 -2.953362 -1.333707 15 6 0 0.633632 -2.274466 1.665276 16 6 0 -5.193426 0.079925 0.139164 17 1 0 -1.128455 2.132145 0.254417 18 1 0 -3.537272 2.085454 0.447846 19 1 0 -3.673572 -1.920215 -0.483874 20 1 0 -1.264517 -2.025677 -0.719840 21 1 0 0.662813 -0.006772 -1.569272 22 1 0 1.575734 3.833200 -1.158154 23 1 0 0.160246 3.725216 -0.153591 24 1 0 0.198638 2.916521 -1.717889 25 1 0 3.710772 2.524776 -0.912259 26 1 0 3.257809 1.125389 -1.856778 27 1 0 4.013281 0.924374 -0.285007 28 1 0 2.246897 2.768216 2.055992 29 1 0 2.240269 1.033402 2.295401 30 1 0 0.729160 1.922660 2.284895 31 1 0 3.589142 -2.572348 0.651216 32 1 0 3.548603 -0.883600 1.098953 33 1 0 3.812002 -1.348652 -0.577771 34 1 0 1.848730 -3.772109 -1.184903 35 1 0 1.359531 -2.529780 -2.313569 36 1 0 0.158297 -3.401413 -1.376668 37 1 0 1.111317 -3.202556 1.973418 38 1 0 -0.433801 -2.464645 1.615819 39 1 0 0.801645 -1.549959 2.459522 40 1 0 -5.627952 -0.275069 -0.782648 41 1 0 -5.526551 1.086446 0.332216 42 1 0 -5.471686 -0.560682 0.962004 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5543605 0.3042408 0.2268010 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1417.8272192169 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65786119 A.U. after 10 cycles Convg = 0.3975D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000618838 0.008573071 -0.000618918 2 6 -0.000051097 0.000010921 -0.000070482 3 7 0.000134354 -0.000021081 -0.000013135 4 6 -0.000089477 0.000028278 0.000150913 5 6 0.000008270 0.000193837 -0.000348522 6 6 -0.000574349 -0.010307228 0.000949084 7 6 0.003528479 -0.002202836 0.000471780 8 14 0.000009184 -0.000162413 0.000037375 9 6 -0.000001860 -0.000324345 -0.000179187 10 6 -0.000192555 -0.000005340 -0.000061109 11 6 0.000164062 0.000019243 0.000117422 12 14 -0.003042254 0.003438844 -0.000354586 13 6 0.000082571 0.000134242 0.000034518 14 6 0.000163574 0.000145469 -0.000008193 15 6 0.000022358 -0.000114538 0.000021209 16 6 0.000001922 0.000003822 0.000005336 17 1 -0.000041535 -0.000073678 0.000021315 18 1 0.000003843 -0.000023516 0.000009084 19 1 0.000003421 0.000018802 -0.000001326 20 1 0.000143613 0.000017049 -0.000181715 21 1 0.000825175 0.000344465 -0.000276035 22 1 -0.000045250 -0.000029462 0.000035997 23 1 0.000096994 0.000238961 0.000143590 24 1 -0.000071699 -0.000029134 -0.000116739 25 1 0.000011339 0.000002566 -0.000002978 26 1 -0.000001455 0.000027206 -0.000005540 27 1 -0.000105208 -0.000024392 0.000048347 28 1 0.000022861 0.000031283 -0.000031461 29 1 0.000137603 0.000101810 -0.000000575 30 1 -0.000016299 -0.000060998 0.000074859 31 1 -0.000013060 0.000048078 0.000007995 32 1 0.000007935 -0.000020392 0.000016374 33 1 0.000075263 0.000061720 0.000019057 34 1 0.000063255 -0.000033161 0.000024523 35 1 -0.000045293 0.000017612 -0.000131952 36 1 -0.000301609 -0.000109654 0.000271545 37 1 -0.000057339 0.000038263 -0.000040948 38 1 -0.000008518 -0.000057803 0.000041647 39 1 -0.000227783 0.000105328 -0.000058334 40 1 0.000000077 -0.000000626 -0.000002413 41 1 0.000000646 0.000001201 -0.000000416 42 1 -0.000001321 -0.000001475 0.000002594 ------------------------------------------------------------------- Cartesian Forces: Max 0.010307228 RMS 0.001328611 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000450( 1) 3 N 2 -0.000032( 2) 1 -0.001746( 42) 4 C 3 0.000242( 3) 2 -0.000637( 43) 1 0.001082( 82) 0 5 C 4 0.000537( 4) 3 0.000128( 44) 2 0.000461( 83) 0 6 C 1 -0.000253( 5) 2 -0.002242( 45) 3 0.001309( 84) 0 7 C 6 -0.000170( 6) 1 0.001319( 46) 2 0.000738( 85) 0 8 Si 7 -0.000052( 7) 6 -0.001533( 47) 1 0.000888( 86) 0 9 C 8 0.000059( 8) 7 0.000180( 48) 6 -0.000236( 87) 0 10 C 8 -0.000020( 9) 7 0.001045( 49) 6 0.000095( 88) 0 11 C 8 -0.000015( 10) 7 -0.001435( 50) 6 -0.000086( 89) 0 12 Si 7 -0.000734( 11) 6 -0.002445( 51) 1 -0.017031( 90) 0 13 C 12 -0.000042( 12) 7 0.000881( 52) 6 0.000425( 91) 0 14 C 12 -0.000098( 13) 7 -0.000978( 53) 6 -0.000423( 92) 0 15 C 12 -0.000074( 14) 7 -0.000854( 54) 6 -0.000605( 93) 0 16 C 3 0.000005( 15) 2 0.000003( 55) 1 0.000000( 94) 0 17 H 1 0.000027( 16) 2 -0.000077( 56) 3 -0.000131( 95) 0 18 H 2 0.000002( 17) 1 0.000020( 57) 6 0.000041( 96) 0 19 H 4 0.000002( 18) 3 0.000006( 58) 2 -0.000034( 97) 0 20 H 5 0.000208( 19) 4 0.000206( 59) 3 -0.000036( 98) 0 21 H 7 -0.000083( 20) 6 0.000644( 60) 1 -0.001782( 99) 0 22 H 9 0.000009( 21) 8 0.000131( 61) 7 -0.000019( 100) 0 23 H 9 0.000133( 22) 8 -0.000480( 62) 7 -0.000229( 101) 0 24 H 9 -0.000061( 23) 8 0.000103( 63) 7 -0.000219( 102) 0 25 H 10 -0.000010( 24) 8 0.000014( 64) 7 0.000004( 103) 0 26 H 10 -0.000023( 25) 8 0.000011( 65) 7 -0.000028( 104) 0 27 H 10 -0.000089( 26) 8 -0.000035( 66) 7 -0.000141( 105) 0 28 H 11 -0.000003( 27) 8 0.000048( 67) 7 -0.000085( 106) 0 29 H 11 0.000152( 28) 8 -0.000018( 68) 7 -0.000150( 107) 0 30 H 11 0.000052( 29) 8 -0.000155( 69) 7 -0.000064( 108) 0 31 H 13 0.000012( 30) 12 0.000000( 70) 7 -0.000096( 109) 0 32 H 13 -0.000021( 31) 12 -0.000028( 71) 7 -0.000019( 110) 0 33 H 13 -0.000064( 32) 12 0.000028( 72) 7 -0.000141( 111) 0 34 H 14 0.000017( 33) 12 0.000146( 73) 7 0.000039( 112) 0 35 H 14 0.000028( 34) 12 -0.000150( 74) 7 0.000224( 113) 0 36 H 14 0.000122( 35) 12 -0.000489( 75) 7 0.000602( 114) 0 37 H 15 -0.000008( 36) 12 0.000021( 76) 7 0.000154( 115) 0 38 H 15 0.000044( 37) 12 -0.000112( 77) 7 -0.000028( 116) 0 39 H 15 0.000251( 38) 12 -0.000115( 78) 7 -0.000007( 117) 0 40 H 16 0.000000( 39) 3 -0.000005( 79) 2 -0.000001( 118) 0 41 H 16 -0.000001( 40) 3 0.000000( 80) 2 -0.000002( 119) 0 42 H 16 -0.000001( 41) 3 0.000006( 81) 2 0.000001( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.017030776 RMS 0.001647621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 10 out of a maximum of 130 on scan point 6 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 3 4 5 6 7 8 9 10 Trust test= 8.24D-01 RLast= 6.33D-02 DXMaxT set to 1.00D-01 Eigenvalues --- 0.00026 0.00054 0.00168 0.00347 0.00452 Eigenvalues --- 0.00481 0.00718 0.01535 0.03155 0.03609 Eigenvalues --- 0.04122 0.05405 0.07530 0.07620 0.07745 Eigenvalues --- 0.07802 0.07858 0.08025 0.08077 0.08158 Eigenvalues --- 0.08186 0.08435 0.08530 0.08799 0.09213 Eigenvalues --- 0.09428 0.10370 0.12107 0.12324 0.15661 Eigenvalues --- 0.16728 0.17302 0.17779 0.18323 0.18441 Eigenvalues --- 0.18637 0.19144 0.19542 0.19827 0.20002 Eigenvalues --- 0.20348 0.20521 0.20869 0.21766 0.22183 Eigenvalues --- 0.23032 0.24243 0.24324 0.26040 0.28270 Eigenvalues --- 0.29748 0.30006 0.30174 0.30313 0.31081 Eigenvalues --- 0.31180 0.31414 0.31690 0.31930 0.32326 Eigenvalues --- 0.32480 0.32618 0.32850 0.33417 0.33635 Eigenvalues --- 0.33733 0.34034 0.34115 0.34380 0.34969 Eigenvalues --- 0.35113 0.35161 0.35801 0.36399 0.37342 Eigenvalues --- 0.37642 0.38280 0.38320 0.38348 0.38396 Eigenvalues --- 0.38413 0.38474 0.38511 0.38522 0.38561 Eigenvalues --- 0.38612 0.38751 0.38869 0.39058 0.39186 Eigenvalues --- 0.39292 0.39461 0.39502 0.39757 0.40313 Eigenvalues --- 0.40706 0.40930 0.41154 0.41247 0.41318 Eigenvalues --- 0.41621 0.43696 0.44552 0.44694 0.47258 Eigenvalues --- 0.48162 0.48451 0.49258 0.51830 0.56220 Eigenvalues --- 0.57984 0.59950 0.61786 0.73927 0.80375 Eigenvalues --- 0.83196 2.06846 3.46279 24.159471000.00000 RFO step: Lambda=-2.41670011D-04. Quartic linear search produced a step of 0.78902. Maximum step size ( 0.100) exceeded in Quadratic search. -- Step size scaled by 0.212 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.58395 -0.00045 0.00010 -0.00006 0.00004 2.58399 r2 2.53100 -0.00003 -0.00009 0.00005 -0.00004 2.53096 r3 2.54478 0.00024 0.00020 -0.00009 0.00011 2.54490 r4 2.57202 0.00054 -0.00009 0.00000 -0.00009 2.57193 r5 2.64586 -0.00025 -0.00028 0.00024 -0.00004 2.64582 r6 2.89178 -0.00017 0.00018 -0.00034 -0.00016 2.89162 r7 3.66623 -0.00005 -0.00012 -0.00023 -0.00035 3.66588 r8 3.59289 0.00006 -0.00059 0.00033 -0.00026 3.59263 r9 3.55925 -0.00002 0.00008 0.00023 0.00031 3.55955 r10 3.55584 -0.00002 -0.00007 0.00014 0.00007 3.55591 r11 3.70450 -0.00073 0.00080 -0.00012 0.00068 3.70518 r12 3.55202 -0.00004 -0.00010 0.00009 -0.00001 3.55201 r13 3.57474 -0.00010 -0.00025 -0.00147 -0.00172 3.57302 r14 3.56375 -0.00007 0.00023 0.00020 0.00043 3.56417 r15 2.82595 0.00001 0.00002 0.00000 0.00001 2.82597 r16 2.00876 0.00003 0.00011 0.00006 0.00017 2.00893 r17 2.01966 0.00000 0.00000 0.00000 -0.00001 2.01965 r18 2.02098 0.00000 0.00000 0.00000 0.00001 2.02099 r19 2.01185 0.00021 0.00011 -0.00011 0.00000 2.01185 r20 2.08043 -0.00008 0.00003 -0.00002 0.00001 2.08044 r21 2.05484 0.00001 0.00018 -0.00015 0.00003 2.05488 r22 2.05478 0.00013 -0.00047 0.00028 -0.00019 2.05459 r23 2.05625 -0.00006 0.00018 -0.00011 0.00007 2.05633 r24 2.05629 -0.00001 0.00003 -0.00015 -0.00012 2.05617 r25 2.05754 -0.00002 -0.00004 -0.00009 -0.00013 2.05741 r26 2.04428 -0.00009 0.00000 0.00029 0.00029 2.04457 r27 2.05616 0.00000 0.00000 0.00003 0.00003 2.05620 r28 2.05466 0.00015 0.00008 0.00000 0.00007 2.05473 r29 2.05695 0.00005 -0.00009 -0.00001 -0.00010 2.05685 r30 2.05843 0.00001 0.00002 -0.00002 0.00000 2.05843 r31 2.05080 -0.00002 0.00021 0.00000 0.00021 2.05102 r32 2.05043 -0.00006 -0.00025 -0.00005 -0.00030 2.05013 r33 2.05687 0.00002 0.00001 0.00016 0.00017 2.05704 r34 2.05682 0.00003 0.00003 0.00013 0.00016 2.05698 r35 2.05312 0.00012 -0.00004 -0.00032 -0.00036 2.05276 r36 2.05667 -0.00001 0.00002 -0.00002 0.00000 2.05667 r37 2.05105 0.00004 -0.00015 -0.00019 -0.00034 2.05072 r38 2.05621 0.00025 -0.00001 0.00014 0.00013 2.05634 r39 2.03930 0.00000 0.00003 0.00002 0.00005 2.03935 r40 2.03646 0.00000 -0.00001 0.00000 -0.00001 2.03645 r41 2.03957 0.00000 -0.00002 -0.00001 -0.00004 2.03953 a1 2.12168 -0.00175 -0.00005 0.00002 -0.00003 2.12165 a2 2.08132 -0.00064 0.00009 -0.00002 0.00007 2.08139 a3 2.11881 0.00013 -0.00004 0.00000 -0.00004 2.11877 a4 2.11715 -0.00224 -0.00012 0.00000 -0.00011 2.11703 a5 2.15319 0.00132 0.00010 -0.00030 -0.00020 2.15299 a6 2.05274 -0.00153 -0.00157 -0.00103 -0.00260 2.05014 a7 1.93307 0.00018 -0.00002 -0.00144 -0.00146 1.93161 a8 1.90614 0.00104 0.00083 0.00036 0.00119 1.90733 a9 1.92425 -0.00144 0.00066 -0.00056 0.00009 1.92435 a10 1.95747 -0.00245 -0.00144 0.00179 0.00035 1.95782 a11 1.98368 0.00088 0.00144 0.00015 0.00159 1.98528 a12 1.91263 -0.00098 -0.00096 -0.00057 -0.00153 1.91110 a13 1.90739 -0.00085 0.00103 0.00091 0.00194 1.90934 a14 2.11503 0.00000 0.00014 0.00001 0.00015 2.11518 a15 2.05192 -0.00008 0.00008 -0.00013 -0.00005 2.05187 a16 2.11960 0.00002 -0.00005 0.00002 -0.00003 2.11957 a17 2.03671 0.00001 -0.00006 0.00004 -0.00002 2.03669 a18 2.05580 0.00021 0.00020 0.00007 0.00027 2.05607 a19 1.79865 0.00064 -0.00083 0.00099 0.00015 1.79880 a20 1.89135 0.00013 -0.00139 0.00155 0.00016 1.89151 a21 1.98980 -0.00048 0.00435 -0.00279 0.00156 1.99136 a22 1.97052 0.00010 -0.00265 0.00104 -0.00161 1.96891 a23 1.89009 0.00001 -0.00055 0.00090 0.00035 1.89044 a24 1.95761 0.00001 0.00075 0.00108 0.00183 1.95944 a25 1.99237 -0.00004 -0.00023 -0.00194 -0.00217 1.99020 a26 1.92619 0.00005 -0.00023 -0.00009 -0.00031 1.92588 a27 1.95485 -0.00002 -0.00089 0.00009 -0.00079 1.95406 a28 1.96085 -0.00016 0.00114 0.00012 0.00126 1.96212 a29 1.87128 0.00000 0.00003 0.00027 0.00029 1.87157 a30 1.98564 -0.00003 -0.00038 -0.00037 -0.00075 1.98489 a31 1.97353 0.00003 0.00026 0.00037 0.00063 1.97416 a32 1.89354 0.00015 0.00011 -0.00021 -0.00010 1.89343 a33 1.94981 -0.00015 -0.00100 -0.00377 -0.00477 1.94503 a34 2.01321 -0.00049 0.00105 0.00410 0.00515 2.01836 a35 1.90724 0.00002 -0.00086 -0.00025 -0.00110 1.90613 a36 2.00054 -0.00011 0.00119 0.00119 0.00238 2.00292 a37 1.93430 -0.00012 -0.00017 -0.00081 -0.00098 1.93332 a38 1.90227 -0.00001 0.00002 0.00003 0.00005 1.90232 a39 1.89898 0.00000 -0.00001 0.00000 -0.00002 1.89896 a40 1.90259 0.00001 -0.00003 -0.00001 -0.00004 1.90255 d1 -0.00490 0.00108 0.00061 -0.00043 0.00018 -0.00472 d2 0.01013 0.00046 -0.00006 0.00025 0.00019 0.01032 d3 -0.01895 0.00131 -0.00085 0.00004 -0.00081 -0.01976 d4 3.05449 0.00074 -0.00138 0.00060 -0.00079 3.05371 d6 5.40396 -0.00024 -0.00570 -0.00366 -0.00935 5.39460 d7 3.39654 0.00009 -0.00397 -0.00621 -0.01018 3.38636 d8 1.24614 -0.00009 -0.00357 -0.00547 -0.00904 1.23710 d10 3.48740 0.00042 0.00420 0.00939 0.01359 3.50100 d11 1.42015 -0.00042 0.00385 0.01113 0.01499 1.43514 d12 5.57193 -0.00061 0.00354 0.00878 0.01232 5.58425 d13 3.13808 0.00000 0.00140 0.00016 0.00157 3.13965 d14 3.13893 -0.00013 0.00087 -0.00057 0.00030 3.13923 d15 3.13053 0.00004 -0.00067 0.00013 -0.00053 3.13000 d16 3.15947 -0.00003 -0.00045 0.00042 -0.00003 3.15944 d17 3.16296 -0.00004 -0.00076 0.00010 -0.00066 3.16229 d18 4.52696 -0.00178 0.00117 -0.00201 -0.00084 4.52612 d19 3.77853 -0.00002 -0.02016 0.00776 -0.01240 3.76613 d20 1.71883 -0.00023 -0.02255 0.00823 -0.01432 1.70451 d21 5.83941 -0.00022 -0.02320 0.00967 -0.01353 5.82588 d22 2.79093 0.00000 -0.00746 -0.01093 -0.01840 2.77254 d23 0.73772 -0.00003 -0.00738 -0.01242 -0.01980 0.71792 d24 4.87097 -0.00014 -0.00812 -0.01147 -0.01960 4.85137 d25 3.17136 -0.00008 -0.00418 -0.00009 -0.00427 3.16710 d26 1.08759 -0.00015 -0.00336 0.00003 -0.00333 1.08426 d27 5.25938 -0.00006 -0.00359 -0.00018 -0.00377 5.25561 d28 3.09556 -0.00010 0.00019 -0.00249 -0.00230 3.09326 d29 1.03526 -0.00002 0.00030 -0.00232 -0.00202 1.03324 d30 5.15106 -0.00014 0.00022 -0.00208 -0.00186 5.14921 d31 2.83437 0.00004 0.01021 0.05269 0.06289 2.89726 d32 0.78289 0.00022 0.01070 0.05486 0.06556 0.84846 d33 4.91416 0.00060 0.01120 0.05615 0.06735 4.98151 d34 3.18078 0.00015 0.00212 0.00078 0.00290 3.18368 d35 1.08150 -0.00003 0.00209 0.00004 0.00213 1.08362 d36 5.23584 -0.00001 0.00126 -0.00006 0.00119 5.23704 d37 2.15408 0.00000 -0.01010 -0.00453 -0.01462 2.13946 d38 6.35170 0.00000 -0.01031 -0.00463 -0.01494 6.33675 d39 4.26298 0.00000 -0.01004 -0.00450 -0.01454 4.24844 d5 6.46673 0.00089 -0.00124 -0.00074 -0.00198 6.46475 d9 2.61799 -0.01703 0.00000 0.00000 0.00000 2.61799 Item Value Threshold Converged? Maximum Force 0.002445 0.002500 YES RMS Force 0.000548 0.001667 YES Maximum Displacement 0.067354 0.010000 NO RMS Displacement 0.011586 0.006667 NO Predicted change in Energy=-4.878841D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.367388( 1) 3 3 N 2 1.339324( 2) 1 121.562( 42) 4 4 C 3 1.346701( 3) 2 119.255( 43) 1 -0.270( 82) 0 5 5 C 4 1.361009( 4) 3 121.396( 44) 2 0.591( 83) 0 6 6 C 1 1.400108( 5) 2 121.297( 45) 3 -1.132( 84) 0 7 7 C 6 1.530178( 6) 1 123.357( 46) 2 174.964( 85) 0 8 8 Si 7 1.939898( 7) 6 117.464( 47) 1 370.403( 86) 0 9 9 C 8 1.901140( 8) 7 110.673( 48) 6 309.088( 87) 0 10 10 C 8 1.883634( 9) 7 109.282( 49) 6 194.024( 88) 0 11 11 C 8 1.881706( 10) 7 110.257( 50) 6 70.881( 89) 0 12 12 Si 7 1.960698( 11) 6 112.175( 51) 1 150.000( 90) 0 13 13 C 12 1.879641( 12) 7 113.748( 52) 6 200.592( 91) 0 14 14 C 12 1.890762( 13) 7 109.498( 53) 6 82.227( 92) 0 15 15 C 12 1.886080( 14) 7 109.397( 54) 6 319.954( 93) 0 16 16 C 3 1.495437( 15) 2 121.191( 55) 1 179.889( 94) 0 17 17 H 1 1.063077( 16) 2 117.563( 56) 3 179.865( 95) 0 18 18 H 2 1.068754( 17) 1 121.442( 57) 6 179.336( 96) 0 19 19 H 4 1.069462( 18) 3 116.694( 58) 2 181.022( 97) 0 20 20 H 5 1.064624( 19) 4 117.804( 59) 3 181.186( 98) 0 21 21 H 7 1.100923( 20) 6 103.064( 60) 1 259.328( 99) 0 22 22 H 9 1.087395( 21) 8 108.376( 61) 7 215.783(100) 0 23 23 H 9 1.087242( 22) 8 114.096( 62) 7 97.661(101) 0 24 24 H 9 1.088162( 23) 8 112.810( 63) 7 333.798(102) 0 25 25 H 10 1.088079( 24) 8 108.314( 64) 7 158.855(103) 0 26 26 H 10 1.088735( 25) 8 112.267( 65) 7 41.134(104) 0 27 27 H 10 1.081939( 26) 8 114.030( 66) 7 277.963(105) 0 28 28 H 11 1.088092( 27) 8 110.345( 67) 7 181.461(106) 0 29 29 H 11 1.087316( 28) 8 111.959( 68) 7 62.123(107) 0 30 30 H 11 1.088437( 29) 8 112.421( 69) 7 301.124(108) 0 31 31 H 13 1.089275( 30) 12 107.233( 70) 7 177.231(109) 0 32 32 H 13 1.085351( 31) 12 113.726( 71) 7 59.201(110) 0 33 33 H 13 1.084881( 32) 12 113.111( 72) 7 295.028(111) 0 34 34 H 14 1.088539( 33) 12 108.486( 73) 7 166.001(112) 0 35 35 H 14 1.088508( 34) 12 111.442( 74) 7 48.613(113) 0 36 36 H 14 1.086276( 35) 12 115.643( 75) 7 285.420(114) 0 37 37 H 15 1.088342( 36) 12 109.213( 76) 7 182.411(115) 0 38 38 H 15 1.085192( 37) 12 114.759( 77) 7 62.087(116) 0 39 39 H 15 1.088171( 38) 12 110.771( 78) 7 300.060(117) 0 40 40 H 16 1.079178( 39) 3 108.995( 79) 2 122.582(118) 0 41 41 H 16 1.077642( 40) 3 108.803( 80) 2 363.069(119) 0 42 42 H 16 1.079273( 41) 3 109.008( 81) 2 243.418(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.367388 3 7 0 1.141208 0.000000 2.068411 4 6 0 2.316954 -0.005547 1.411757 5 6 0 2.369556 0.000842 0.051780 6 6 0 1.196138 0.023641 -0.727322 7 6 0 1.255913 -0.087383 -2.252296 8 14 0 -0.417493 0.041875 -3.225029 9 6 0 -1.708631 -1.150988 -2.500890 10 6 0 -0.154589 -0.544446 -4.995674 11 6 0 -1.070986 1.805465 -3.165746 12 14 0 2.793431 0.869155 -3.004234 13 6 0 2.604309 1.292893 -4.825698 14 6 0 4.335428 -0.217912 -2.879677 15 6 0 3.027094 2.499711 -2.085548 16 6 0 1.131537 0.002484 3.563815 17 1 0 -0.942416 -0.002223 -0.491915 18 1 0 -0.911794 -0.007449 1.924892 19 1 0 3.202181 -0.022372 2.011622 20 1 0 3.329381 -0.023558 -0.408183 21 1 0 1.532452 -1.140595 -2.414478 22 1 0 -2.312213 -1.539789 -3.317560 23 1 0 -2.402275 -0.685289 -1.805133 24 1 0 -1.259062 -2.009594 -2.006138 25 1 0 -1.120709 -0.825693 -5.409715 26 1 0 0.479982 -1.427587 -5.047895 27 1 0 0.265462 0.207129 -5.650871 28 1 0 -2.022516 1.874100 -3.689028 29 1 0 -0.390533 2.507432 -3.641647 30 1 0 -1.237005 2.152666 -2.147618 31 1 0 3.486886 1.860282 -5.118356 32 1 0 1.741781 1.915174 -5.042025 33 1 0 2.562703 0.417055 -5.464559 34 1 0 5.111042 0.209446 -3.512689 35 1 0 4.144261 -1.223587 -3.249709 36 1 0 4.766036 -0.310995 -1.886748 37 1 0 3.854228 3.047561 -2.532983 38 1 0 3.245465 2.397959 -1.027435 39 1 0 2.142058 3.125818 -2.179443 40 1 0 1.677879 -0.857309 3.920035 41 1 0 0.110588 -0.050534 3.904642 42 1 0 1.586802 0.915166 3.916769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367388 0.000000 3 N 2.362346 1.339324 0.000000 4 C 2.713183 2.317385 1.346701 0.000000 5 C 2.370122 2.710281 2.361279 1.361009 0.000000 6 C 1.400108 2.412284 2.796373 2.415107 1.408698 7 C 2.580270 3.832371 4.323113 3.815468 2.560616 8 Si 3.252209 4.611545 5.518315 5.383236 4.301953 9 C 3.240161 4.382667 5.506802 5.729413 4.947165 10 C 5.027632 6.388183 7.202556 6.888695 5.669695 11 C 3.798508 4.995600 5.962374 5.975905 5.044449 12 Si 4.193341 5.260206 5.405275 4.526932 3.205130 13 C 5.633947 6.841661 7.165262 6.377646 5.051168 14 C 5.209218 6.072971 5.893564 4.747182 3.536374 15 C 4.445375 5.228252 5.201970 4.360247 3.353337 16 C 3.739139 2.470764 1.495437 2.456955 3.723854 17 H 1.063077 2.084505 3.301025 3.774582 3.356304 18 H 2.129937 1.068754 2.058026 3.269270 3.778343 19 H 3.781678 3.266420 2.061876 1.069462 2.129503 20 H 3.354392 3.773326 3.304871 2.082670 1.064624 21 H 3.078810 4.236966 4.642232 4.067414 2.843598 22 H 4.327064 5.446652 6.580710 6.793344 5.970339 23 H 3.082054 4.038000 5.294359 5.751657 5.166167 24 H 3.106170 4.123637 5.138260 5.337237 4.630739 25 H 5.585944 6.918590 7.856233 7.682620 6.533991 26 H 5.267792 6.589708 7.288144 6.864676 5.622952 27 H 5.660894 7.026332 7.771560 7.357620 6.081940 28 H 4.605622 5.759355 6.831508 6.955723 6.065727 29 H 4.438617 5.615173 6.421698 6.259588 5.248094 30 H 3.282746 4.303420 5.297620 5.473359 4.740779 31 H 6.466575 7.594992 7.785401 6.891476 5.606804 32 H 5.667778 6.912472 7.388293 6.758054 5.477738 33 H 6.050024 7.308686 7.677253 6.893672 5.535389 34 H 6.205288 7.069779 6.852162 5.665979 4.501633 35 H 5.406724 6.323736 6.228795 5.152857 3.943175 36 H 5.135332 5.779378 5.373953 4.119640 3.098104 37 H 5.527993 6.273404 6.149872 5.219737 4.262364 38 H 4.163997 4.692380 4.445488 3.548046 2.770937 39 H 4.371398 5.190295 5.368119 4.767888 3.846503 40 H 4.349360 3.172737 2.109859 2.724954 4.022218 41 H 3.906535 2.540166 2.106295 3.329347 4.466557 42 H 4.323950 3.139237 2.110097 2.766933 4.048066 6 7 8 9 10 6 C 0.000000 7 C 1.530178 0.000000 8 Si 2.973664 1.939898 0.000000 9 C 3.600413 3.159363 1.901140 0.000000 10 C 4.512872 3.118420 1.883634 3.001147 0.000000 11 C 3.776329 3.135558 1.881706 3.096649 3.116168 12 Si 2.906986 1.960698 3.323128 4.960130 3.828175 13 C 4.515599 3.216478 3.641220 5.475285 3.319071 14 C 3.813937 3.145482 4.772527 6.127377 4.974367 15 C 3.365724 3.139736 4.382300 5.993930 5.278147 16 C 4.291676 5.818135 6.963436 6.795417 8.672837 17 H 2.151627 2.817596 2.783415 2.437770 4.604185 18 H 3.388006 4.706830 5.173823 4.640062 6.982547 19 H 3.395312 4.687557 6.366214 6.764068 7.787340 20 H 2.157500 2.775626 4.688067 5.570645 5.783983 21 H 2.077269 1.100923 2.420230 3.242251 3.140712 22 H 4.632728 3.996972 2.469855 1.087395 2.908971 23 H 3.822674 3.733602 2.546415 1.087242 3.905314 24 H 3.434737 3.174994 2.530307 1.088162 3.507683 25 H 5.292820 4.020289 2.453577 2.985420 1.088079 26 H 4.613707 3.195871 2.507513 3.369535 1.088735 27 H 5.014096 3.552188 2.525559 3.957766 1.081939 28 H 4.749277 4.081631 2.479606 3.265173 3.323529 29 H 4.144880 3.372557 2.500654 4.052499 3.347091 30 H 3.531313 3.353120 2.507559 3.355795 4.069086 31 H 5.282230 4.121279 4.704835 6.550746 4.365560 32 H 4.742603 3.468269 3.387210 5.269161 3.106139 33 H 4.946078 3.504396 3.746709 5.430137 2.920276 34 H 4.808250 4.066783 5.538550 7.027266 5.522180 35 H 4.075468 3.260114 4.734089 5.901046 4.689322 36 H 3.768344 3.536183 5.365117 6.557748 5.825158 37 H 4.412476 4.081409 5.268841 6.969522 5.919289 38 H 3.150746 3.411089 4.878301 6.269702 5.997086 39 H 3.553438 3.333950 4.141891 5.763870 5.164938 40 H 4.754585 6.234462 7.500070 7.265189 9.107453 41 H 4.758048 6.262669 7.149798 6.749177 8.917954 42 H 4.744999 6.258750 7.468943 7.504346 9.197530 11 12 13 14 15 11 C 0.000000 12 Si 3.979508 0.000000 13 C 4.065214 1.879641 0.000000 14 C 5.779723 1.890762 3.011030 0.000000 15 C 4.294539 1.886080 3.023835 3.118950 0.000000 16 C 7.306767 6.830248 8.614995 7.199449 6.461004 17 H 3.230115 4.585587 5.747892 5.796858 4.955436 18 H 5.406163 6.228436 7.721680 7.117690 6.155024 19 H 6.957448 5.110842 6.988299 5.024668 4.814391 20 H 5.505699 2.797081 4.666178 2.675478 3.044966 21 H 4.002694 2.444785 3.589530 2.987378 3.948921 22 H 3.571332 5.654094 5.871180 6.791923 6.807614 23 H 3.134877 5.554233 6.172755 6.838840 6.300865 24 H 3.991834 5.070117 5.812226 5.938982 6.221838 25 H 3.458447 4.896870 4.324956 6.044826 6.269981 26 H 4.049766 3.847547 3.458779 4.585733 5.539580 27 H 3.242933 3.719353 2.707397 4.942145 5.059058 28 H 1.088092 4.967113 4.799723 6.742033 5.334894 29 H 1.087316 3.637015 3.441825 5.508430 3.755220 30 H 1.088437 4.315740 4.760989 6.099800 4.278648 31 H 4.958819 2.435718 1.089275 3.170268 3.133402 32 H 3.382915 2.520459 1.085351 3.994097 3.276350 33 H 4.518398 2.512136 1.084881 3.198023 3.996353 34 H 6.394147 2.462735 3.030109 1.088539 3.409529 35 H 6.031667 2.502911 3.344826 1.088508 4.057866 36 H 6.339248 2.555914 3.985341 1.086276 3.311119 37 H 5.118684 2.468364 3.146061 3.318895 1.088342 38 H 4.853367 2.539550 4.007375 3.385498 1.085192 39 H 3.611063 2.489397 3.252070 4.059770 1.088171 40 H 8.053255 7.222925 9.053701 7.328538 7.011205 41 H 7.404812 7.468337 9.178360 7.994015 7.133872 42 H 7.616987 7.025550 8.809582 7.418253 6.372835 16 17 18 19 20 16 C 0.000000 17 H 4.555244 0.000000 18 H 2.619422 2.417007 0.000000 19 H 2.587950 4.842085 4.114916 0.000000 20 H 4.539599 4.272672 4.840565 2.423146 0.000000 21 H 6.099783 3.334233 5.107689 4.860945 2.915810 22 H 7.848015 3.496387 5.638487 7.817370 6.526179 23 H 6.464245 2.079017 4.073584 6.813003 5.936434 24 H 6.386532 2.534299 4.425175 6.324092 5.248963 25 H 9.288850 4.989454 7.383064 8.626062 6.742555 26 H 8.753924 4.981148 7.250765 7.695569 5.622927 27 H 9.257559 5.302606 7.669691 8.209189 6.076726 28 H 8.127406 3.861183 6.024121 7.961876 6.558038 29 H 7.778827 4.064943 6.130473 7.160094 5.540665 30 H 6.546278 2.733438 4.621385 6.460375 5.349157 31 H 9.185814 6.670203 8.511413 7.379840 5.075372 32 H 8.836926 5.620038 7.699083 7.459275 5.267984 33 H 9.150500 6.098266 8.176572 7.516337 5.133116 34 H 8.121342 6.768622 8.117197 5.849402 3.586999 35 H 7.550090 5.913665 7.336155 5.478324 3.190355 36 H 6.558695 5.884498 6.845326 4.210254 2.081526 37 H 7.338698 6.039449 7.205602 5.522960 3.771209 38 H 5.593440 4.856543 5.637821 3.885324 2.500852 39 H 6.615239 4.705993 5.999078 5.347895 3.803377 40 H 1.079178 5.202155 3.377760 2.581213 4.707024 41 H 1.077642 4.521158 2.228572 3.625227 5.381619 42 H 1.079273 5.164788 3.325924 2.667960 4.756364 21 22 23 24 25 21 H 0.000000 22 H 3.969428 0.000000 23 H 4.007578 1.739458 0.000000 24 H 2.952024 1.746331 1.761001 0.000000 25 H 4.013710 2.511320 3.828202 3.606258 0.000000 26 H 2.850429 3.286791 4.401581 3.551801 1.747971 27 H 3.727715 3.891076 4.764760 4.530134 1.745379 28 H 4.832252 3.446237 3.200585 4.300937 3.326094 29 H 4.302548 4.491980 4.196827 4.881880 3.843038 30 H 4.311227 4.019833 3.086930 4.164722 4.418758 31 H 4.487319 6.959374 7.220776 6.869196 5.341281 32 H 4.035535 5.598697 5.866266 5.798747 3.980125 33 H 3.576407 5.674825 6.265586 5.696945 3.887795 34 H 3.979320 7.629063 7.756690 6.911733 6.595828 35 H 2.743363 6.464568 6.725600 5.600015 5.704722 36 H 3.379763 7.325213 7.178540 6.261093 6.879678 37 H 4.790129 7.725563 7.321733 7.210972 6.930201 38 H 4.168893 7.185980 6.481374 6.377707 6.975657 39 H 4.316149 6.550093 5.942693 6.161988 6.057618 40 H 6.342512 8.292731 7.032411 6.713636 9.740499 41 H 6.568197 7.761961 6.270481 6.375828 9.427312 42 H 6.656861 8.576982 7.156421 7.192634 9.866332 26 27 28 29 30 26 H 0.000000 27 H 1.755533 0.000000 28 H 4.360063 3.444193 0.000000 29 H 4.268454 3.123893 1.751206 0.000000 30 H 4.917099 4.279638 1.752304 1.753424 0.000000 31 H 4.456065 3.659789 5.691809 4.199268 5.588016 32 H 3.572985 2.338295 4.000277 2.618891 4.160187 33 H 2.813190 2.314324 5.128326 4.051455 5.334063 34 H 5.146208 5.296364 7.327334 5.963615 6.777701 35 H 4.086812 4.780963 6.915042 5.885446 6.447613 36 H 5.441497 5.890011 7.355766 6.132977 6.494165 37 H 6.143067 5.537916 6.103243 4.420279 5.183628 38 H 6.200548 5.920837 5.925380 4.479573 4.626826 39 H 5.632407 4.908275 4.603186 2.989056 3.516547 40 H 9.065536 9.732944 8.891083 8.531052 7.373799 41 H 9.065355 9.560241 8.119001 7.983783 6.580270 42 H 9.331599 9.684368 8.473186 7.973382 6.803094 31 32 33 34 35 31 H 0.000000 32 H 1.747636 0.000000 33 H 1.748392 1.759775 0.000000 34 H 2.818033 4.074347 3.216665 0.000000 35 H 3.665273 4.340061 3.177828 1.748544 0.000000 36 H 4.098043 4.904867 4.264442 1.741715 1.754163 37 H 2.868576 3.469874 4.145086 3.254889 4.340567 38 H 4.133161 4.314056 4.906956 3.800850 4.343032 39 H 3.470930 3.133729 4.278590 4.370085 4.906283 40 H 9.609908 9.381326 9.511968 8.256510 7.590944 41 H 9.821665 9.304174 9.696053 8.949242 8.296464 42 H 9.281005 9.015765 9.445095 8.253191 7.904003 36 37 38 39 40 36 H 0.000000 37 H 3.539620 0.000000 38 H 3.223195 1.749071 0.000000 39 H 4.333892 1.750041 1.753399 0.000000 40 H 6.599538 7.850220 6.126301 7.299616 0.000000 41 H 7.435135 8.065733 6.336242 7.157665 1.762817 42 H 6.729919 7.161538 5.421715 6.508386 1.774816 41 42 41 H 0.000000 42 H 1.764067 0.000000 Interatomic angles: C1-C2-N3=121.5616 C2-N3-C4=119.2548 N3-C4-C5=121.3964 C2-C1-C6=121.2971 C1-C6-C7=123.3572 C6-C7-Si8=117.4644 C7-Si8-C9=110.6734 C7-Si8-C10=109.282 C9-Si8-C10=104.9237 C7-Si8-C11=110.2569 C9-Si8-C11=109.8893 C10-Si8-C11=111.7045 C6-C7-Si12=112.175 Si8-C7-Si12=116.8486 C7-Si12-C13=113.748 C7-Si12-C14=109.4979 C13-Si12-C14=105.9921 C7-Si12-C15=109.3969 C13-Si12-C15=106.833 C14-Si12-C15=111.3412 C2-N3-C16=121.191 C4-N3-C16=119.554 C2-C1-H17=117.5632 C6-C1-H17=121.132 C1-C2-H18=121.4423 N3-C2-H18=116.9945 N3-C4-H19=116.6939 C5-C4-H19=121.9083 C4-C5-H20=117.8042 C6-C7-H21=103.0639 Si8-C7-H21=101.9206 Si12-C7-H21=102.3125 Si8-C9-H22=108.3758 Si8-C9-H23=114.0964 H22-C9-H23=106.2382 Si8-C9-H24=112.8102 H22-C9-H24=106.7785 H23-C9-H24=108.0952 Si8-C10-H25=108.3142 Si8-C10-H26=112.2674 H25-C10-H26=106.8341 Si8-C10-H27=114.0299 H25-C10-H27=107.088 H26-C10-H27=107.9475 Si8-C11-H28=110.3448 Si8-C11-H29=111.9593 H28-C11-H29=107.2208 Si8-C11-H30=112.421 H28-C11-H30=107.2381 H29-C11-H30=107.3931 Si12-C13-H31=107.2331 Si12-C13-H32=113.7257 H31-C13-H32=106.9599 Si12-C13-H33=113.1109 H31-C13-H33=107.0603 H32-C13-H33=108.362 Si12-C14-H34=108.4858 Si12-C14-H35=111.4422 H34-C14-H35=106.8682 Si12-C14-H36=115.6435 H34-C14-H36=106.424 H35-C14-H36=107.5285 Si12-C15-H37=109.2134 Si12-C15-H38=114.759 H37-C15-H38=107.1649 Si12-C15-H39=110.771 H37-C15-H39=107.0386 H38-C15-H39=107.5626 N3-C16-H40=108.9947 N3-C16-H41=108.8026 H40-C16-H41=109.6353 N3-C16-H42=109.0079 H40-C16-H42=110.6241 H41-C16-H42=109.7433 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.629645 1.206543 0.089969 2 6 0 -2.992077 1.194865 0.205700 3 7 0 -3.702982 0.077383 0.006609 4 6 0 -3.061977 -1.060884 -0.320593 5 6 0 -1.706963 -1.101949 -0.441410 6 6 0 -0.915986 0.042406 -0.219511 7 6 0 0.593442 0.022364 -0.469846 8 14 0 1.591772 1.631224 -0.047813 9 6 0 0.783676 3.152798 -0.851632 10 6 0 3.303671 1.523117 -0.826139 11 6 0 1.688608 1.867658 1.816466 12 14 0 1.406616 -1.685401 0.046513 13 6 0 3.259286 -1.581644 0.346346 14 6 0 1.174010 -2.942040 -1.346948 15 6 0 0.626281 -2.290224 1.653548 16 6 0 -5.192651 0.073468 0.137775 17 1 0 -1.129441 2.129126 0.259585 18 1 0 -3.538262 2.079844 0.452130 19 1 0 -3.670724 -1.924374 -0.486605 20 1 0 -1.261176 -2.027327 -0.721365 21 1 0 0.663170 -0.006988 -1.568167 22 1 0 1.571155 3.835721 -1.161342 23 1 0 0.137283 3.716937 -0.183786 24 1 0 0.213386 2.905224 -1.744701 25 1 0 3.703001 2.531333 -0.915312 26 1 0 3.274287 1.105587 -1.831201 27 1 0 4.015328 0.949330 -0.247428 28 1 0 2.226142 2.783333 2.054248 29 1 0 2.214598 1.049958 2.303248 30 1 0 0.705270 1.942001 2.277135 31 1 0 3.589144 -2.567282 0.672280 32 1 0 3.536719 -0.880701 1.127178 33 1 0 3.822393 -1.337245 -0.548163 34 1 0 1.832339 -3.788870 -1.161478 35 1 0 1.459937 -2.524857 -2.310824 36 1 0 0.172140 -3.348828 -1.450743 37 1 0 1.109310 -3.216115 1.959977 38 1 0 -0.438959 -2.488895 1.594920 39 1 0 0.782294 -1.569273 2.453551 40 1 0 -5.626066 -0.266907 -0.790083 41 1 0 -5.525601 1.076935 0.346367 42 1 0 -5.472282 -0.579723 0.950166 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5538349 0.3043602 0.2268143 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1417.7487768501 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65791672 A.U. after 10 cycles Convg = 0.4577D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000634902 0.008738526 -0.000592985 2 6 -0.000048219 -0.000044196 -0.000069420 3 7 0.000161987 -0.000023156 -0.000016556 4 6 -0.000097472 0.000050981 0.000154486 5 6 0.000013221 0.000264411 -0.000297384 6 6 -0.000510874 -0.010639253 0.000952582 7 6 0.003436126 -0.002010460 0.000474457 8 14 0.000069665 -0.000125446 -0.000156026 9 6 0.000051303 -0.000301247 -0.000177792 10 6 -0.000154747 -0.000043073 -0.000016385 11 6 0.000126426 0.000000345 0.000136028 12 14 -0.003106182 0.003454853 -0.000372102 13 6 -0.000000198 0.000116345 0.000046861 14 6 0.000253787 0.000192867 -0.000016860 15 6 -0.000033474 -0.000139126 0.000037994 16 6 -0.000010749 0.000007673 0.000004180 17 1 0.000072395 -0.000096895 0.000089324 18 1 0.000007237 -0.000022698 0.000014934 19 1 0.000002790 0.000006802 -0.000002121 20 1 0.000111305 0.000018497 -0.000151014 21 1 0.000846542 0.000349760 -0.000244261 22 1 -0.000076669 0.000018603 0.000061766 23 1 0.000013133 0.000174219 0.000033676 24 1 -0.000048372 -0.000010214 -0.000032031 25 1 0.000019774 0.000011948 -0.000028728 26 1 0.000000964 0.000033862 -0.000007337 27 1 0.000007093 0.000026397 0.000033284 28 1 0.000015793 0.000034868 -0.000025403 29 1 0.000148476 0.000105331 0.000007009 30 1 0.000000591 -0.000040130 0.000065780 31 1 -0.000024394 0.000047840 0.000003773 32 1 0.000000603 -0.000034346 0.000010003 33 1 0.000017664 -0.000008451 -0.000028160 34 1 0.000063045 -0.000068643 -0.000032372 35 1 -0.000034808 0.000017476 -0.000117874 36 1 -0.000366075 -0.000129695 0.000276901 37 1 -0.000058904 0.000025854 -0.000043265 38 1 0.000001721 -0.000065953 0.000071133 39 1 -0.000234959 0.000105223 -0.000045994 40 1 0.000002376 0.000002698 -0.000002819 41 1 -0.000001550 -0.000000490 0.000000809 42 1 -0.000001471 -0.000001906 0.000001910 ------------------------------------------------------------------- Cartesian Forces: Max 0.010639253 RMS 0.001354788 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000363( 1) 3 N 2 -0.000008( 2) 1 -0.001404( 42) 4 C 3 0.000169( 3) 2 -0.000529( 43) 1 0.001427( 82) 0 5 C 4 0.000454( 4) 3 0.000092( 44) 2 0.000619( 83) 0 6 C 1 -0.000239( 5) 2 -0.001889( 45) 3 0.001717( 84) 0 7 C 6 -0.000004( 6) 1 0.001528( 46) 2 0.000896( 85) 0 8 Si 7 -0.000104( 7) 6 0.000151( 47) 1 0.001292( 86) 0 9 C 8 0.000072( 8) 7 0.000333( 48) 6 -0.000112( 87) 0 10 C 8 -0.000009( 9) 7 0.000396( 49) 6 -0.000141( 88) 0 11 C 8 -0.000001( 10) 7 -0.001459( 50) 6 -0.000127( 89) 0 12 Si 7 -0.000967( 11) 6 -0.001285( 51) 1 -0.017351( 90) 0 13 C 12 -0.000003( 12) 7 0.000148( 52) 6 0.000356( 91) 0 14 C 12 -0.000068( 13) 7 -0.000962( 53) 6 -0.000356( 92) 0 15 C 12 -0.000095( 14) 7 -0.001137( 54) 6 -0.000497( 93) 0 16 C 3 0.000004( 15) 2 -0.000030( 55) 1 -0.000008( 94) 0 17 H 1 -0.000105( 16) 2 -0.000092( 56) 3 -0.000173( 95) 0 18 H 2 0.000002( 17) 1 0.000033( 57) 6 0.000039( 96) 0 19 H 4 0.000001( 18) 3 0.000007( 58) 2 -0.000012( 97) 0 20 H 5 0.000165( 19) 4 0.000178( 59) 3 -0.000037( 98) 0 21 H 7 -0.000086( 20) 6 0.000578( 60) 1 -0.001829( 99) 0 22 H 9 -0.000010( 21) 8 0.000146( 61) 7 -0.000137( 100) 0 23 H 9 0.000088( 22) 8 -0.000318( 62) 7 0.000006( 101) 0 24 H 9 -0.000026( 23) 8 0.000083( 63) 7 -0.000064( 102) 0 25 H 10 -0.000010( 24) 8 0.000063( 64) 7 0.000035( 103) 0 26 H 10 -0.000027( 25) 8 0.000015( 65) 7 -0.000040( 104) 0 27 H 10 0.000001( 26) 8 -0.000087( 66) 7 0.000012( 105) 0 28 H 11 0.000001( 27) 8 0.000057( 67) 7 -0.000070( 106) 0 29 H 11 0.000158( 28) 8 -0.000026( 68) 7 -0.000172( 107) 0 30 H 11 0.000049( 29) 8 -0.000121( 69) 7 -0.000021( 108) 0 31 H 13 0.000004( 30) 12 0.000018( 70) 7 -0.000104( 109) 0 32 H 13 -0.000022( 31) 12 -0.000019( 71) 7 -0.000050( 110) 0 33 H 13 0.000023( 32) 12 0.000033( 72) 7 -0.000038( 111) 0 34 H 14 0.000037( 33) 12 0.000167( 73) 7 -0.000082( 112) 0 35 H 14 0.000030( 34) 12 -0.000126( 74) 7 0.000198( 113) 0 36 H 14 0.000119( 35) 12 -0.000586( 75) 7 0.000672( 114) 0 37 H 15 -0.000014( 36) 12 -0.000003( 76) 7 0.000148( 115) 0 38 H 15 0.000076( 37) 12 -0.000122( 77) 7 -0.000021( 116) 0 39 H 15 0.000256( 38) 12 -0.000113( 78) 7 0.000015( 117) 0 40 H 16 -0.000002( 39) 3 -0.000005( 79) 2 0.000007( 118) 0 41 H 16 0.000002( 40) 3 0.000001( 80) 2 0.000001( 119) 0 42 H 16 -0.000002( 41) 3 0.000005( 81) 2 0.000001( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.017351144 RMS 0.001659333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 11 out of a maximum of 130 on scan point 6 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 2 3 4 5 6 7 8 9 10 11 Trust test= 1.14D+00 RLast= 1.27D-01 DXMaxT set to 1.41D-01 Maximum step size ( 0.141) exceeded in linear search. -- Step size scaled by 0.693 Quartic linear search produced a step of 1.11898. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.58399 -0.00036 0.00004 0.00000 0.00004 2.58403 r2 2.53096 -0.00001 -0.00005 0.00000 -0.00005 2.53091 r3 2.54490 0.00017 0.00013 0.00000 0.00013 2.54502 r4 2.57193 0.00045 -0.00010 0.00000 -0.00010 2.57184 r5 2.64582 -0.00024 -0.00004 0.00000 -0.00004 2.64578 r6 2.89162 0.00000 -0.00018 0.00000 -0.00018 2.89144 r7 3.66588 -0.00010 -0.00039 0.00000 -0.00039 3.66548 r8 3.59263 0.00007 -0.00029 0.00000 -0.00029 3.59234 r9 3.55955 -0.00001 0.00034 0.00000 0.00034 3.55989 r10 3.55591 0.00000 0.00008 0.00000 0.00008 3.55599 r11 3.70518 -0.00097 0.00076 0.00000 0.00076 3.70595 r12 3.55201 0.00000 -0.00002 0.00000 -0.00002 3.55199 r13 3.57302 -0.00007 -0.00193 0.00000 -0.00193 3.57110 r14 3.56417 -0.00009 0.00048 0.00000 0.00048 3.56465 r15 2.82597 0.00000 0.00002 0.00000 0.00002 2.82598 r16 2.00893 -0.00011 0.00019 0.00000 0.00019 2.00911 r17 2.01965 0.00000 -0.00001 0.00000 -0.00001 2.01964 r18 2.02099 0.00000 0.00001 0.00000 0.00001 2.02100 r19 2.01185 0.00017 0.00000 0.00000 0.00000 2.01185 r20 2.08044 -0.00009 0.00001 0.00000 0.00001 2.08046 r21 2.05488 -0.00001 0.00004 0.00000 0.00004 2.05492 r22 2.05459 0.00009 -0.00021 0.00000 -0.00021 2.05438 r23 2.05633 -0.00003 0.00008 0.00000 0.00008 2.05641 r24 2.05617 -0.00001 -0.00014 0.00000 -0.00014 2.05604 r25 2.05741 -0.00003 -0.00014 0.00000 -0.00014 2.05727 r26 2.04457 0.00000 0.00032 0.00000 0.00032 2.04489 r27 2.05620 0.00000 0.00003 0.00000 0.00003 2.05623 r28 2.05473 0.00016 0.00008 0.00000 0.00008 2.05481 r29 2.05685 0.00005 -0.00011 0.00000 -0.00011 2.05674 r30 2.05843 0.00000 0.00000 0.00000 0.00000 2.05844 r31 2.05102 -0.00002 0.00024 0.00000 0.00024 2.05125 r32 2.05013 0.00002 -0.00034 0.00000 -0.00034 2.04979 r33 2.05704 0.00004 0.00020 0.00000 0.00020 2.05724 r34 2.05698 0.00003 0.00018 0.00000 0.00018 2.05717 r35 2.05276 0.00012 -0.00040 0.00000 -0.00040 2.05236 r36 2.05667 -0.00001 0.00000 0.00000 0.00000 2.05667 r37 2.05072 0.00008 -0.00038 0.00000 -0.00038 2.05034 r38 2.05634 0.00026 0.00015 0.00000 0.00015 2.05649 r39 2.03935 0.00000 0.00005 0.00000 0.00005 2.03940 r40 2.03645 0.00000 -0.00001 0.00000 -0.00001 2.03643 r41 2.03953 0.00000 -0.00004 0.00000 -0.00004 2.03949 a1 2.12165 -0.00140 -0.00003 0.00000 -0.00003 2.12162 a2 2.08139 -0.00053 0.00008 0.00000 0.00008 2.08146 a3 2.11877 0.00009 -0.00005 0.00000 -0.00005 2.11872 a4 2.11703 -0.00189 -0.00013 0.00000 -0.00013 2.11691 a5 2.15299 0.00153 -0.00023 0.00000 -0.00023 2.15276 a6 2.05014 0.00015 -0.00291 0.00000 -0.00291 2.04723 a7 1.93161 0.00033 -0.00163 0.00000 -0.00163 1.92998 a8 1.90733 0.00040 0.00133 0.00000 0.00133 1.90866 a9 1.92435 -0.00146 0.00011 0.00000 0.00011 1.92445 a10 1.95782 -0.00128 0.00040 0.00000 0.00040 1.95822 a11 1.98528 0.00015 0.00178 0.00000 0.00178 1.98706 a12 1.91110 -0.00096 -0.00172 0.00000 -0.00172 1.90938 a13 1.90934 -0.00114 0.00217 0.00000 0.00217 1.91151 a14 2.11518 -0.00003 0.00017 0.00000 0.00017 2.11536 a15 2.05187 -0.00009 -0.00006 0.00000 -0.00006 2.05181 a16 2.11957 0.00003 -0.00003 0.00000 -0.00003 2.11954 a17 2.03669 0.00001 -0.00002 0.00000 -0.00002 2.03667 a18 2.05607 0.00018 0.00031 0.00000 0.00031 2.05638 a19 1.79880 0.00058 0.00017 0.00000 0.00017 1.79897 a20 1.89151 0.00015 0.00018 0.00000 0.00018 1.89170 a21 1.99136 -0.00032 0.00174 0.00000 0.00174 1.99310 a22 1.96891 0.00008 -0.00180 0.00000 -0.00180 1.96711 a23 1.89044 0.00006 0.00039 0.00000 0.00039 1.89083 a24 1.95944 0.00001 0.00204 0.00000 0.00204 1.96148 a25 1.99020 -0.00009 -0.00243 0.00000 -0.00243 1.98776 a26 1.92588 0.00006 -0.00035 0.00000 -0.00035 1.92553 a27 1.95406 -0.00003 -0.00089 0.00000 -0.00089 1.95317 a28 1.96212 -0.00012 0.00141 0.00000 0.00141 1.96353 a29 1.87157 0.00002 0.00033 0.00000 0.00033 1.87190 a30 1.98489 -0.00002 -0.00084 0.00000 -0.00084 1.98405 a31 1.97416 0.00003 0.00070 0.00000 0.00070 1.97486 a32 1.89343 0.00017 -0.00011 0.00000 -0.00011 1.89332 a33 1.94503 -0.00013 -0.00534 0.00000 -0.00534 1.93969 a34 2.01836 -0.00059 0.00576 0.00000 0.00576 2.02412 a35 1.90613 0.00000 -0.00123 0.00000 -0.00123 1.90490 a36 2.00292 -0.00012 0.00267 0.00000 0.00267 2.00559 a37 1.93332 -0.00011 -0.00110 0.00000 -0.00110 1.93222 a38 1.90232 0.00000 0.00006 0.00000 0.00006 1.90237 a39 1.89896 0.00000 -0.00002 0.00000 -0.00002 1.89895 a40 1.90255 0.00001 -0.00005 0.00000 -0.00005 1.90250 d1 -0.00472 0.00143 0.00020 0.00000 0.00020 -0.00452 d2 0.01032 0.00062 0.00021 0.00000 0.00021 0.01053 d3 -0.01976 0.00172 -0.00091 0.00000 -0.00091 -0.02067 d4 3.05371 0.00090 -0.00088 0.00000 -0.00088 3.05283 d6 5.39460 -0.00011 -0.01047 0.00000 -0.01047 5.38413 d7 3.38636 -0.00014 -0.01139 0.00000 -0.01139 3.37497 d8 1.23710 -0.00013 -0.01011 0.00000 -0.01011 1.22699 d10 3.50100 0.00036 0.01521 0.00000 0.01521 3.51621 d11 1.43514 -0.00036 0.01677 0.00000 0.01677 1.45191 d12 5.58425 -0.00050 0.01379 0.00000 0.01379 5.59804 d13 3.13965 -0.00001 0.00175 0.00000 0.00175 3.14140 d14 3.13923 -0.00017 0.00034 0.00000 0.00034 3.13957 d15 3.13000 0.00004 -0.00059 0.00000 -0.00059 3.12941 d16 3.15944 -0.00001 -0.00004 0.00000 -0.00004 3.15940 d17 3.16229 -0.00004 -0.00074 0.00000 -0.00074 3.16155 d18 4.52612 -0.00183 -0.00094 0.00000 -0.00094 4.52519 d19 3.76613 -0.00014 -0.01388 0.00000 -0.01388 3.75225 d20 1.70451 0.00001 -0.01602 0.00000 -0.01602 1.68849 d21 5.82588 -0.00006 -0.01514 0.00000 -0.01514 5.81073 d22 2.77254 0.00004 -0.02059 0.00000 -0.02059 2.75195 d23 0.71792 -0.00004 -0.02215 0.00000 -0.02215 0.69577 d24 4.85137 0.00001 -0.02193 0.00000 -0.02193 4.82944 d25 3.16710 -0.00007 -0.00477 0.00000 -0.00477 3.16232 d26 1.08426 -0.00017 -0.00372 0.00000 -0.00372 1.08054 d27 5.25561 -0.00002 -0.00422 0.00000 -0.00422 5.25139 d28 3.09326 -0.00010 -0.00258 0.00000 -0.00258 3.09068 d29 1.03324 -0.00005 -0.00226 0.00000 -0.00226 1.03098 d30 5.14921 -0.00004 -0.00208 0.00000 -0.00208 5.14713 d31 2.89726 -0.00008 0.07038 0.00000 0.07038 2.96764 d32 0.84846 0.00020 0.07337 0.00000 0.07337 0.92182 d33 4.98151 0.00067 0.07537 0.00000 0.07537 5.05688 d34 3.18368 0.00015 0.00324 0.00000 0.00324 3.18692 d35 1.08362 -0.00002 0.00238 0.00000 0.00238 1.08600 d36 5.23704 0.00001 0.00134 0.00000 0.00134 5.23838 d37 2.13946 0.00001 -0.01636 0.00000 -0.01636 2.12309 d38 6.33675 0.00000 -0.01672 0.00000 -0.01672 6.32003 d39 4.24844 0.00000 -0.01627 0.00000 -0.01627 4.23218 d5 6.46475 0.00129 -0.00222 0.00000 -0.00222 6.46252 d9 2.61799 -0.01735 0.00000 0.00000 0.00000 2.61799 Item Value Threshold Converged? Maximum Force 0.001889 0.002500 YES RMS Force 0.000497 0.001667 YES Maximum Displacement 0.075367 0.010000 NO RMS Displacement 0.012964 0.006667 NO Predicted change in Energy=-4.062808D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.367409( 1) 3 3 N 2 1.339299( 2) 1 121.560( 42) 4 4 C 3 1.346767( 3) 2 119.259( 43) 1 -0.259( 82) 0 5 5 C 4 1.360957( 4) 3 121.394( 44) 2 0.603( 83) 0 6 6 C 1 1.400085( 5) 2 121.290( 45) 3 -1.184( 84) 0 7 7 C 6 1.530083( 6) 1 123.344( 46) 2 174.914( 85) 0 8 8 Si 7 1.939690( 7) 6 117.298( 47) 1 370.275( 86) 0 9 9 C 8 1.900987( 8) 7 110.580( 48) 6 308.488( 87) 0 10 10 C 8 1.883815( 9) 7 109.358( 49) 6 193.372( 88) 0 11 11 C 8 1.881748( 10) 7 110.263( 50) 6 70.301( 89) 0 12 12 Si 7 1.961102( 11) 6 112.198( 51) 1 150.000( 90) 0 13 13 C 12 1.879633( 12) 7 113.850( 52) 6 201.464( 91) 0 14 14 C 12 1.889742( 13) 7 109.400( 53) 6 83.188( 92) 0 15 15 C 12 1.886332( 14) 7 109.521( 54) 6 320.744( 93) 0 16 16 C 3 1.495446( 15) 2 121.201( 55) 1 179.989( 94) 0 17 17 H 1 1.063178( 16) 2 117.560( 56) 3 179.884( 95) 0 18 18 H 2 1.068750( 17) 1 121.440( 57) 6 179.302( 96) 0 19 19 H 4 1.069465( 18) 3 116.693( 58) 2 181.020( 97) 0 20 20 H 5 1.064623( 19) 4 117.822( 59) 3 181.143( 98) 0 21 21 H 7 1.100930( 20) 6 103.074( 60) 1 259.274( 99) 0 22 22 H 9 1.087414( 21) 8 108.386( 61) 7 214.988(100) 0 23 23 H 9 1.087128( 22) 8 114.196( 62) 7 96.743(101) 0 24 24 H 9 1.088206( 23) 8 112.707( 63) 7 332.931(102) 0 25 25 H 10 1.088007( 24) 8 108.337( 64) 7 157.675(103) 0 26 26 H 10 1.088659( 25) 8 112.385( 65) 7 39.864(104) 0 27 27 H 10 1.082108( 26) 8 113.890( 66) 7 276.707(105) 0 28 28 H 11 1.088110( 27) 8 110.325( 67) 7 181.188(106) 0 29 29 H 11 1.087360( 28) 8 111.908( 68) 7 61.910(107) 0 30 30 H 11 1.088379( 29) 8 112.502( 69) 7 300.883(108) 0 31 31 H 13 1.089278( 30) 12 107.252( 70) 7 177.083(109) 0 32 32 H 13 1.085476( 31) 12 113.677( 71) 7 59.071(110) 0 33 33 H 13 1.084703( 32) 12 113.151( 72) 7 294.909(111) 0 34 34 H 14 1.088642( 33) 12 108.479( 73) 7 170.033(112) 0 35 35 H 14 1.088606( 34) 12 111.136( 74) 7 52.816(113) 0 36 36 H 14 1.086062( 35) 12 115.974( 75) 7 289.738(114) 0 37 37 H 15 1.088344( 36) 12 109.143( 76) 7 182.597(115) 0 38 38 H 15 1.084994( 37) 12 114.912( 77) 7 62.223(116) 0 39 39 H 15 1.088248( 38) 12 110.708( 78) 7 300.137(117) 0 40 40 H 16 1.079206( 39) 3 108.998( 79) 2 121.644(118) 0 41 41 H 16 1.077635( 40) 3 108.802( 80) 2 362.111(119) 0 42 42 H 16 1.079252( 41) 3 109.005( 81) 2 242.486(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.367409 3 7 0 1.141208 0.000000 2.068385 4 6 0 2.317042 -0.005308 1.411751 5 6 0 2.369642 0.001568 0.051828 6 6 0 1.196188 0.024730 -0.727159 7 6 0 1.255983 -0.087372 -2.251957 8 14 0 -0.420703 0.035732 -3.219411 9 6 0 -1.697560 -1.175177 -2.500326 10 6 0 -0.159203 -0.531300 -4.996727 11 6 0 -1.089031 1.793187 -3.144140 12 14 0 2.792248 0.870646 -3.005624 13 6 0 2.593871 1.316590 -4.820782 14 6 0 4.327016 -0.227415 -2.906250 15 6 0 3.042232 2.492249 -2.074949 16 6 0 1.131838 0.000241 3.563801 17 1 0 -0.942535 -0.001907 -0.491905 18 1 0 -0.911806 -0.007737 1.924882 19 1 0 3.202233 -0.022106 2.011676 20 1 0 3.329344 -0.021959 -0.408432 21 1 0 1.534898 -1.140058 -2.413523 22 1 0 -2.309692 -1.552555 -3.316016 23 1 0 -2.383933 -0.726917 -1.786320 24 1 0 -1.236470 -2.040180 -2.027718 25 1 0 -1.120907 -0.836931 -5.403512 26 1 0 0.500317 -1.394863 -5.063606 27 1 0 0.231858 0.238296 -5.649223 28 1 0 -2.040060 1.858670 -3.668774 29 1 0 -0.413374 2.504616 -3.612871 30 1 0 -1.259916 2.130487 -2.123554 31 1 0 3.476070 1.885309 -5.112002 32 1 0 1.731561 1.943845 -5.023835 33 1 0 2.545880 0.449146 -5.470258 34 1 0 5.123554 0.239910 -3.482685 35 1 0 4.142178 -1.201908 -3.354870 36 1 0 4.726314 -0.397802 -1.910730 37 1 0 3.866700 3.039987 -2.527419 38 1 0 3.271019 2.383142 -1.019978 39 1 0 2.158764 3.122507 -2.155842 40 1 0 1.664899 -0.868462 3.918604 41 1 0 0.110238 -0.037181 3.904726 42 1 0 1.601118 0.905260 3.918062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367409 0.000000 3 N 2.362323 1.339299 0.000000 4 C 2.713255 2.317472 1.346767 0.000000 5 C 2.370209 2.710342 2.361261 1.360957 0.000000 6 C 1.400085 2.412196 2.796193 2.414984 1.408670 7 C 2.580008 3.832094 4.322749 3.815146 2.560385 8 Si 3.246979 4.606212 5.513767 5.380018 4.299790 9 C 3.242589 4.384304 5.505702 5.726252 4.943718 10 C 5.027415 6.388259 7.203412 6.890358 5.671588 11 C 3.779831 4.975498 5.946419 5.965908 5.038504 12 Si 4.193859 5.260997 5.406433 4.528390 3.206541 13 C 5.630410 6.837784 7.162699 6.377187 5.051920 14 C 5.217382 6.085963 5.911691 4.768067 3.554431 15 C 4.446560 5.226501 5.195422 4.349801 3.343509 16 C 3.739216 2.470869 1.495446 2.456839 3.723723 17 H 1.063178 2.084568 3.301071 3.774753 3.356512 18 H 2.129935 1.068750 2.058037 3.269368 3.778401 19 H 3.781749 3.266476 2.061924 1.069465 2.129500 20 H 3.354375 3.773410 3.305003 2.082811 1.064623 21 H 3.079081 4.236873 4.641360 4.065972 2.842194 22 H 4.329095 5.447897 6.581102 6.793557 5.971084 23 H 3.066347 4.019646 5.273877 5.731277 5.148393 24 H 3.130947 4.149467 5.156912 5.347719 4.636517 25 H 5.581651 6.913917 7.851551 7.678470 6.530524 26 H 5.275990 6.599539 7.295319 6.867430 5.622461 27 H 5.658998 7.024504 7.774649 7.366456 6.093286 28 H 4.590904 5.742790 6.818365 6.947696 6.061120 29 H 4.415520 5.589916 6.400507 6.245135 5.238363 30 H 3.261264 4.279391 5.279841 5.463939 4.736905 31 H 6.462973 7.590799 7.782283 6.890366 5.606943 32 H 5.658247 6.901075 7.377441 6.749723 5.471924 33 H 6.050368 7.310056 7.681534 6.900793 5.542998 34 H 6.199795 7.059163 6.836009 5.647314 4.487051 35 H 5.464190 6.395478 6.313643 5.242485 4.024405 36 H 5.113431 5.765630 5.370716 4.122805 3.092739 37 H 5.529985 6.273960 6.147458 5.214626 4.257428 38 H 4.173642 4.698782 4.444485 3.539502 2.762814 39 H 4.365543 5.179151 5.350660 4.747210 3.828647 40 H 4.345293 3.167761 2.109927 2.730318 4.025614 41 H 3.906459 2.539983 2.106284 3.329553 4.466680 42 H 4.328312 3.144663 2.110052 2.761028 4.044138 6 7 8 9 10 6 C 0.000000 7 C 1.530083 0.000000 8 Si 2.970821 1.939690 0.000000 9 C 3.599677 3.157282 1.900987 0.000000 10 C 4.513919 3.119869 1.883815 3.002189 0.000000 11 C 3.767156 3.135535 1.881748 3.097740 3.114466 12 Si 2.907643 1.961102 3.326536 4.959747 3.826357 13 C 4.514441 3.218682 3.645908 5.478120 3.320402 14 C 3.822840 3.143080 4.765307 6.112164 4.958689 15 C 3.363490 3.142684 4.397293 6.008044 5.284678 16 C 4.291512 5.817743 6.958707 6.794169 8.673635 17 H 2.151788 2.817547 2.777231 2.445481 4.602965 18 H 3.387922 4.706553 5.167865 4.643576 6.982063 19 H 3.395236 4.687293 6.363433 6.759860 7.789495 20 H 2.157341 2.775192 4.686980 5.565582 5.786349 21 H 2.077326 1.100930 2.419983 3.233814 3.148572 22 H 4.634782 3.999128 2.469872 1.087414 2.914164 23 H 3.808420 3.724893 2.547480 1.087128 3.910805 24 H 3.445741 3.174282 2.528838 1.088206 3.500320 25 H 5.289581 4.017928 2.454002 2.979165 1.088007 26 H 4.615654 3.191541 2.509171 3.383686 1.088659 27 H 5.020185 3.563187 2.524055 3.954253 1.082108 28 H 4.742334 4.081464 2.479384 3.269068 3.318590 29 H 4.131326 3.370050 2.500050 4.053118 3.346109 30 H 3.523717 3.356357 2.508620 3.355727 4.068390 31 H 5.280764 4.123119 4.710380 6.553921 4.366749 32 H 4.736144 3.469196 3.395450 5.277809 3.114814 33 H 4.949625 3.508439 3.746710 5.428232 2.915987 34 H 4.802441 4.071844 5.554259 7.035276 5.549289 35 H 4.133807 3.284620 4.729692 5.901991 4.652664 36 H 3.747154 3.500857 5.328450 6.497545 5.780093 37 H 4.411842 4.083147 5.280741 6.980640 5.921104 38 H 3.154802 3.417833 4.896596 6.288072 6.006241 39 H 3.544561 3.335801 4.160890 5.784461 5.176282 40 H 4.754008 6.233229 7.491232 7.252783 9.106270 41 H 4.757886 6.262588 7.144267 6.751879 8.919228 42 H 4.745248 6.258880 7.469093 7.510340 9.199777 11 12 13 14 15 11 C 0.000000 12 Si 3.991816 0.000000 13 C 4.074560 1.879633 0.000000 14 C 5.785585 1.889742 3.008849 0.000000 15 C 4.324256 1.886332 3.020398 3.120626 0.000000 16 C 7.289951 6.831684 8.612291 7.219595 6.454085 17 H 3.205959 4.585710 5.743151 5.800697 4.960365 18 H 5.382353 6.229082 7.716709 7.129752 6.154916 19 H 6.949293 5.112572 6.988898 5.049088 4.800842 20 H 5.504625 2.798325 4.669204 2.697528 3.030009 21 H 4.002841 2.444267 3.598811 2.978527 3.947195 22 H 3.565606 5.656680 5.877180 6.780103 6.822300 23 H 3.141874 5.552635 6.177573 6.822066 6.315822 24 H 3.995352 5.065548 5.808668 5.916952 6.233173 25 H 3.467463 4.896781 4.333221 6.023927 6.284465 26 H 4.046485 3.823711 3.434226 4.545409 5.522956 27 H 3.230770 3.734177 2.725460 4.950869 5.074834 28 H 1.088110 4.976661 4.805652 6.743356 5.363897 29 H 1.087360 3.648920 3.451663 5.516757 3.782403 30 H 1.088379 4.334199 4.773798 6.114419 4.317605 31 H 4.972033 2.435977 1.089278 3.170655 3.127345 32 H 3.392888 2.519919 1.085476 3.991857 3.273307 33 H 4.519939 2.512524 1.084703 3.194419 3.993590 34 H 6.412761 2.461789 3.057620 1.088642 3.374412 35 H 6.031629 2.497952 3.299847 1.088606 4.061389 36 H 6.335611 2.558977 3.994353 1.086062 3.348954 37 H 5.147244 2.467624 3.138424 3.321343 1.088344 38 H 4.885709 2.541585 4.005269 3.389419 1.084994 39 H 3.645818 2.488837 3.248470 4.060345 1.088248 40 H 8.034355 7.227749 9.056176 7.353669 7.008146 41 H 7.380719 7.467950 9.172548 8.012915 7.123982 42 H 7.609206 7.025483 8.804666 7.435369 6.364866 16 17 18 19 20 16 C 0.000000 17 H 4.555412 0.000000 18 H 2.619656 2.416990 0.000000 19 H 2.587688 4.842255 4.114980 0.000000 20 H 4.539621 4.272742 4.840652 2.423444 0.000000 21 H 6.098454 3.335518 5.107864 4.859240 2.913859 22 H 7.847750 3.499890 5.639820 7.817154 6.526523 23 H 6.443074 2.068520 4.056773 6.791670 5.919212 24 H 6.406035 2.568983 4.456375 6.331778 5.248044 25 H 9.283771 4.985274 7.378119 8.621977 6.739417 26 H 8.762265 4.992254 7.263414 7.697040 5.617731 27 H 9.259937 5.294792 7.663913 8.220724 6.093278 28 H 8.113250 3.841719 6.003784 7.955279 6.557217 29 H 7.756558 4.037709 6.101398 7.147900 5.537143 30 H 6.527208 2.703722 4.591625 6.453260 5.351259 31 H 9.182509 6.665655 8.506164 7.379703 5.077674 32 H 8.825234 5.610271 7.686400 7.451595 5.264907 33 H 9.155067 6.095612 8.176334 7.525437 5.143718 34 H 8.102111 6.767620 8.107323 5.826502 3.569145 35 H 7.640374 5.957422 7.405713 5.574517 3.276351 36 H 6.561188 5.857103 6.830261 4.224836 2.085589 37 H 7.336381 6.043607 7.207338 5.515552 3.762230 38 H 5.591542 4.870458 5.646639 3.870513 2.482318 39 H 6.596775 4.706241 5.989920 5.324061 3.783037 40 H 1.079206 5.196366 3.369745 2.591543 4.712769 41 H 1.077635 4.521056 2.228278 3.625507 5.382027 42 H 1.079252 5.171164 3.334834 2.656668 4.750268 21 22 23 24 25 21 H 0.000000 22 H 3.970582 0.000000 23 H 3.990151 1.739873 0.000000 24 H 2.939311 1.746223 1.760568 0.000000 25 H 4.010639 2.506584 3.832937 3.585687 0.000000 26 H 2.856260 3.312867 4.416520 3.556611 1.747911 27 H 3.750670 3.887219 4.764033 4.523576 1.745412 28 H 4.832013 3.439999 3.216697 4.305793 3.334730 29 H 4.303237 4.488293 4.202641 4.883171 3.856544 30 H 4.311790 4.011083 3.088996 4.171833 4.425270 31 H 4.494751 6.965595 7.226584 6.865152 5.350493 32 H 4.045104 5.610096 5.878075 5.801585 4.001680 33 H 3.590443 5.676631 6.265586 5.688058 3.886358 34 H 3.990723 7.648128 7.757240 6.911270 6.621364 35 H 2.772700 6.461508 6.728750 5.603025 5.659524 36 H 3.314948 7.267301 7.118947 6.185943 6.825127 37 H 4.787803 7.736998 7.335476 7.218043 6.941083 38 H 4.167616 7.204571 6.499095 6.395215 6.990941 39 H 4.315677 6.570335 5.965794 6.180402 6.081180 40 H 6.339282 8.282819 6.997088 6.719346 9.729520 41 H 6.570105 7.764763 6.251771 6.404648 9.423302 42 H 6.654073 8.582959 7.147350 7.216635 9.865921 26 27 28 29 30 26 H 0.000000 27 H 1.755627 0.000000 28 H 4.357126 3.421900 0.000000 29 H 4.259741 3.114363 1.751136 0.000000 30 H 4.916342 4.270376 1.752202 1.753474 0.000000 31 H 4.429106 3.677794 5.701869 4.214109 5.605399 32 H 3.558724 2.355656 4.008562 2.627933 4.170780 33 H 2.783893 2.330490 5.124739 4.053644 5.339608 34 H 5.152292 5.350007 7.346590 5.983596 6.794867 35 H 4.027426 4.756978 6.905486 5.878600 6.465571 36 H 5.365987 5.880568 7.346169 6.143102 6.501730 37 H 6.118225 5.550424 6.130906 4.447905 5.222307 38 H 6.188783 5.938583 5.958083 4.506951 4.670235 39 H 5.622470 4.922940 4.638573 3.020036 3.559848 40 H 9.072676 9.737650 8.873121 8.509994 7.352273 41 H 9.078901 9.558693 8.097897 7.952935 6.551051 42 H 9.336632 9.687758 8.469194 7.958082 6.796162 31 32 33 34 35 31 H 0.000000 32 H 1.747716 0.000000 33 H 1.748189 1.759697 0.000000 34 H 2.841869 4.096848 3.261691 0.000000 35 H 3.614157 4.300266 3.122341 1.748793 0.000000 36 H 4.125997 4.913582 4.259325 1.742274 1.753095 37 H 2.857612 3.463011 4.137309 3.214445 4.330617 38 H 4.127293 4.312052 4.906237 3.753699 4.366145 39 H 3.464800 3.130037 4.275754 4.342794 4.906339 40 H 9.613296 9.374473 9.521709 8.244384 7.691002 41 H 9.814591 9.288292 9.698412 8.932187 8.385396 42 H 9.274589 9.002955 9.446754 8.223217 7.987032 36 37 38 39 40 36 H 0.000000 37 H 3.596893 0.000000 38 H 3.262663 1.748902 0.000000 39 H 4.364054 1.749835 1.753271 0.000000 40 H 6.601130 7.853351 6.127165 7.284960 0.000000 41 H 7.433555 8.059309 6.332552 7.135165 1.763006 42 H 6.740893 7.157803 5.418205 6.489951 1.774869 41 42 41 H 0.000000 42 H 1.763830 0.000000 Interatomic angles: C1-C2-N3=121.5599 C2-N3-C4=119.2591 N3-C4-C5=121.3937 C2-C1-C6=121.2898 C1-C6-C7=123.3443 C6-C7-Si8=117.2977 C7-Si8-C9=110.5798 C7-Si8-C10=109.3583 C9-Si8-C10=104.9744 C7-Si8-C11=110.263 C9-Si8-C11=109.9517 C10-Si8-C11=111.6023 C6-C7-Si12=112.1977 Si8-C7-Si12=117.0306 C7-Si12-C13=113.8503 C7-Si12-C14=109.3996 C13-Si12-C14=105.9236 C7-Si12-C15=109.5214 C13-Si12-C15=106.6477 C14-Si12-C15=111.4656 C2-N3-C16=121.2009 C4-N3-C16=119.5396 C2-C1-H17=117.5598 C6-C1-H17=121.1415 C1-C2-H18=121.4405 N3-C2-H18=116.9979 N3-C4-H19=116.6926 C5-C4-H19=121.9123 C4-C5-H20=117.8218 C6-C7-H21=103.0736 Si8-C7-H21=101.9163 Si12-C7-H21=102.2538 Si8-C9-H22=108.3862 Si8-C9-H23=114.1962 H22-C9-H23=106.2812 Si8-C9-H24=112.7069 H22-C9-H24=106.7645 H23-C9-H24=108.0615 Si8-C10-H25=108.3366 Si8-C10-H26=112.3845 H25-C10-H26=106.8393 Si8-C10-H27=113.8904 H25-C10-H27=107.084 H26-C10-H27=107.9492 Si8-C11-H28=110.3246 Si8-C11-H29=111.9084 H28-C11-H29=107.21 Si8-C11-H30=112.5018 H28-C11-H30=107.2319 H29-C11-H30=107.3986 Si12-C13-H31=107.252 Si12-C13-H32=113.6774 H31-C13-H32=106.9578 Si12-C13-H33=113.1512 H31-C13-H33=107.0548 H32-C13-H33=108.3588 Si12-C14-H34=108.4792 Si12-C14-H35=111.1361 H34-C14-H35=106.8759 Si12-C14-H36=115.9736 H34-C14-H36=106.4809 H35-C14-H36=107.4417 Si12-C15-H37=109.1427 Si12-C15-H38=114.9118 H37-C15-H38=107.164 Si12-C15-H39=110.7083 H37-C15-H39=107.0147 H38-C15-H39=107.5599 N3-C16-H40=108.9978 N3-C16-H41=108.8016 H40-C16-H41=109.6511 N3-C16-H42=109.005 H40-C16-H42=110.6285 H41-C16-H42=109.7237 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.629783 1.202930 0.093444 2 6 0 -2.992235 1.189564 0.208995 3 7 0 -3.701888 0.071753 0.007465 4 6 0 -3.059640 -1.065283 -0.321850 5 6 0 -1.704583 -1.104768 -0.442118 6 6 0 -0.914928 0.039904 -0.217347 7 6 0 0.594283 0.022213 -0.468586 8 14 0 1.585113 1.635784 -0.047822 9 6 0 0.778866 3.148465 -0.869719 10 6 0 3.305503 1.528156 -0.807712 11 6 0 1.665184 1.884079 1.815754 12 14 0 1.411067 -1.684874 0.045842 13 6 0 3.259277 -1.575913 0.370291 14 6 0 1.204185 -2.929024 -1.361430 15 6 0 0.618330 -2.307869 1.640110 16 6 0 -5.191771 0.066203 0.136208 17 1 0 -1.130558 2.125726 0.265396 18 1 0 -3.539379 2.073521 0.456948 19 1 0 -3.667511 -1.929038 -0.489712 20 1 0 -1.257412 -2.029158 -0.723122 21 1 0 0.663573 -0.007188 -1.566940 22 1 0 1.565730 3.838576 -1.164782 23 1 0 0.112073 3.707237 -0.217793 24 1 0 0.230349 2.892632 -1.774080 25 1 0 3.694442 2.538183 -0.918759 26 1 0 3.292689 1.084097 -1.801607 27 1 0 4.016819 0.977983 -0.205799 28 1 0 2.202798 2.800065 2.052240 29 1 0 2.185689 1.068350 2.311749 30 1 0 0.678478 1.963386 2.268181 31 1 0 3.588825 -2.561836 0.695683 32 1 0 3.523072 -0.877803 1.158526 33 1 0 3.833573 -1.324632 -0.514934 34 1 0 1.810188 -3.805600 -1.138907 35 1 0 1.570653 -2.522026 -2.302237 36 1 0 0.193951 -3.288535 -1.533798 37 1 0 1.107338 -3.231221 1.944718 38 1 0 -0.444285 -2.515973 1.571161 39 1 0 0.760869 -1.591043 2.446414 40 1 0 -5.623931 -0.257696 -0.798144 41 1 0 -5.524581 1.065943 0.362158 42 1 0 -5.472889 -0.600901 0.936664 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5532489 0.3044936 0.2268296 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1417.6631453774 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65795278 A.U. after 10 cycles Convg = 0.4592D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000655797 0.008925374 -0.000554845 2 6 -0.000047646 -0.000105824 -0.000070466 3 7 0.000204306 -0.000023790 -0.000021536 4 6 -0.000102285 0.000075572 0.000161807 5 6 0.000013650 0.000341156 -0.000256273 6 6 -0.000438122 -0.011011583 0.000953815 7 6 0.003311546 -0.001786725 0.000471949 8 14 0.000142813 -0.000089622 -0.000366269 9 6 0.000105382 -0.000273209 -0.000180036 10 6 -0.000113358 -0.000095274 0.000033234 11 6 0.000085083 -0.000018172 0.000155803 12 14 -0.003213324 0.003456451 -0.000383421 13 6 -0.000103813 0.000122551 0.000068384 14 6 0.000410733 0.000235186 -0.000049680 15 6 -0.000115313 -0.000157647 0.000055749 16 6 -0.000029699 0.000011606 0.000003189 17 1 0.000203486 -0.000116787 0.000169774 18 1 0.000010437 -0.000021431 0.000022520 19 1 0.000001829 -0.000006718 -0.000004121 20 1 0.000129382 0.000000721 -0.000150624 21 1 0.000874654 0.000356919 -0.000214591 22 1 -0.000111927 0.000069540 0.000089934 23 1 -0.000074241 0.000099999 -0.000083634 24 1 -0.000025657 0.000004231 0.000051088 25 1 0.000026785 0.000021247 -0.000060367 26 1 0.000000305 0.000044847 -0.000006022 27 1 0.000135902 0.000087597 0.000014753 28 1 0.000008308 0.000037377 -0.000018851 29 1 0.000159306 0.000108910 0.000015199 30 1 0.000018006 -0.000013813 0.000051551 31 1 -0.000032369 0.000048444 -0.000002803 32 1 -0.000005318 -0.000045521 -0.000003328 33 1 -0.000049760 -0.000086819 -0.000076290 34 1 0.000071818 -0.000131384 -0.000125905 35 1 -0.000025339 0.000013787 -0.000079121 36 1 -0.000486945 -0.000121546 0.000360578 37 1 -0.000059960 0.000009444 -0.000048286 38 1 0.000016502 -0.000074506 0.000105003 39 1 -0.000238225 0.000107632 -0.000027839 40 1 0.000005652 0.000007290 -0.000003548 41 1 -0.000005387 -0.000002258 0.000002700 42 1 -0.000001397 -0.000003252 0.000000824 ------------------------------------------------------------------- Cartesian Forces: Max 0.011011583 RMS 0.001386468 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000316( 1) 3 N 2 0.000044( 2) 1 -0.001127( 42) 4 C 3 0.000157( 3) 2 -0.000343( 43) 1 0.001686( 82) 0 5 C 4 0.000414( 4) 3 0.000160( 44) 2 0.000750( 83) 0 6 C 1 -0.000291( 5) 2 -0.001751( 45) 3 0.002033( 84) 0 7 C 6 0.000139( 6) 1 0.002019( 46) 2 0.001005( 85) 0 8 Si 7 -0.000158( 7) 6 0.002093( 47) 1 0.001733( 86) 0 9 C 8 0.000088( 8) 7 0.000534( 48) 6 -0.000037( 87) 0 10 C 8 0.000007( 9) 7 -0.000334( 49) 6 -0.000377( 88) 0 11 C 8 0.000019( 10) 7 -0.001466( 50) 6 -0.000149( 89) 0 12 Si 7 -0.001273( 11) 6 -0.000258( 51) 1 -0.017782( 90) 0 13 C 12 0.000043( 12) 7 -0.000642( 52) 6 0.000361( 91) 0 14 C 12 -0.000016( 13) 7 -0.001138( 53) 6 -0.000597( 92) 0 15 C 12 -0.000110( 14) 7 -0.001464( 54) 6 -0.000400( 93) 0 16 C 3 0.000003( 15) 2 -0.000080( 55) 1 -0.000017( 94) 0 17 H 1 -0.000259( 16) 2 -0.000113( 56) 3 -0.000209( 95) 0 18 H 2 0.000003( 17) 1 0.000050( 57) 6 0.000037( 96) 0 19 H 4 -0.000001( 18) 3 0.000009( 58) 2 0.000012( 97) 0 20 H 5 0.000182( 19) 4 0.000161( 59) 3 -0.000006( 98) 0 21 H 7 -0.000088( 20) 6 0.000517( 60) 1 -0.001889( 99) 0 22 H 9 -0.000029( 21) 8 0.000160( 61) 7 -0.000266( 100) 0 23 H 9 0.000033( 22) 8 -0.000133( 62) 7 0.000246( 101) 0 24 H 9 0.000008( 23) 8 0.000069( 63) 7 0.000087( 102) 0 25 H 10 -0.000007( 24) 8 0.000122( 64) 7 0.000068( 103) 0 26 H 10 -0.000035( 25) 8 0.000012( 65) 7 -0.000053( 104) 0 27 H 10 0.000103( 26) 8 -0.000141( 66) 7 0.000197( 105) 0 28 H 11 0.000004( 27) 8 0.000065( 67) 7 -0.000054( 106) 0 29 H 11 0.000164( 28) 8 -0.000034( 68) 7 -0.000194( 107) 0 30 H 11 0.000041( 29) 8 -0.000073( 69) 7 0.000027( 108) 0 31 H 13 0.000000( 30) 12 0.000038( 70) 7 -0.000109( 109) 0 32 H 13 -0.000021( 31) 12 0.000004( 71) 7 -0.000076( 110) 0 33 H 13 0.000117( 32) 12 0.000027( 72) 7 0.000082( 111) 0 34 H 14 0.000063( 33) 12 0.000235( 73) 7 -0.000285( 112) 0 35 H 14 0.000025( 34) 12 -0.000092( 74) 7 0.000129( 113) 0 36 H 14 0.000171( 35) 12 -0.000869( 75) 7 0.000769( 114) 0 37 H 15 -0.000021( 36) 12 -0.000037( 76) 7 0.000141( 115) 0 38 H 15 0.000113( 37) 12 -0.000130( 77) 7 -0.000008( 116) 0 39 H 15 0.000258( 38) 12 -0.000097( 78) 7 0.000040( 117) 0 40 H 16 -0.000004( 39) 3 -0.000005( 79) 2 0.000017( 118) 0 41 H 16 0.000006( 40) 3 0.000002( 80) 2 0.000004( 119) 0 42 H 16 -0.000003( 41) 3 0.000004( 81) 2 -0.000001( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.017781669 RMS 0.001722718 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 12 out of a maximum of 130 on scan point 6 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 4 5 6 7 8 9 11 12 Eigenvalues --- 0.00012 0.00092 0.00149 0.00339 0.00405 Eigenvalues --- 0.00460 0.00697 0.01545 0.03181 0.03609 Eigenvalues --- 0.04123 0.05411 0.07532 0.07622 0.07746 Eigenvalues --- 0.07804 0.07857 0.08028 0.08080 0.08159 Eigenvalues --- 0.08188 0.08440 0.08538 0.08797 0.09215 Eigenvalues --- 0.09422 0.10370 0.12108 0.12323 0.15662 Eigenvalues --- 0.16728 0.17304 0.17779 0.18323 0.18442 Eigenvalues --- 0.18638 0.19146 0.19542 0.19826 0.20003 Eigenvalues --- 0.20352 0.20521 0.20864 0.21766 0.22184 Eigenvalues --- 0.23032 0.24247 0.24328 0.26040 0.28269 Eigenvalues --- 0.29746 0.30007 0.30174 0.30314 0.31083 Eigenvalues --- 0.31176 0.31414 0.31690 0.31931 0.32327 Eigenvalues --- 0.32481 0.32618 0.32850 0.33419 0.33634 Eigenvalues --- 0.33733 0.34034 0.34115 0.34381 0.34970 Eigenvalues --- 0.35113 0.35161 0.35800 0.36399 0.37342 Eigenvalues --- 0.37642 0.38280 0.38320 0.38348 0.38396 Eigenvalues --- 0.38413 0.38474 0.38511 0.38522 0.38561 Eigenvalues --- 0.38612 0.38751 0.38870 0.39058 0.39187 Eigenvalues --- 0.39292 0.39463 0.39503 0.39757 0.40313 Eigenvalues --- 0.40706 0.40930 0.41154 0.41247 0.41318 Eigenvalues --- 0.41621 0.43698 0.44554 0.44697 0.47258 Eigenvalues --- 0.48168 0.48448 0.49257 0.51830 0.56220 Eigenvalues --- 0.57984 0.59950 0.61786 0.73932 0.80403 Eigenvalues --- 0.83206 2.06848 3.46285 24.159471000.00000 RFO step: Lambda=-1.48912855D-04. Quartic linear search produced a step of 0.42116. Maximum step size ( 0.141) exceeded in Quadratic search. -- Step size scaled by 0.380 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.58403 -0.00032 0.00002 0.00017 0.00019 2.58421 r2 2.53091 0.00004 -0.00002 -0.00019 -0.00021 2.53070 r3 2.54502 0.00016 0.00005 0.00005 0.00010 2.54512 r4 2.57184 0.00041 -0.00004 -0.00012 -0.00016 2.57167 r5 2.64578 -0.00029 -0.00002 -0.00027 -0.00028 2.64549 r6 2.89144 0.00014 -0.00008 -0.00007 -0.00015 2.89129 r7 3.66548 -0.00016 -0.00017 -0.00038 -0.00055 3.66494 r8 3.59234 0.00009 -0.00012 0.00016 0.00003 3.59238 r9 3.55989 0.00001 0.00014 0.00029 0.00043 3.56033 r10 3.55599 0.00002 0.00003 0.00023 0.00026 3.55625 r11 3.70595 -0.00127 0.00032 -0.00112 -0.00079 3.70515 r12 3.55199 0.00004 -0.00001 0.00013 0.00013 3.55212 r13 3.57110 -0.00002 -0.00081 -0.00048 -0.00129 3.56981 r14 3.56465 -0.00011 0.00020 0.00021 0.00041 3.56506 r15 2.82598 0.00000 0.00001 0.00003 0.00003 2.82602 r16 2.00911 -0.00026 0.00008 -0.00031 -0.00023 2.00888 r17 2.01964 0.00000 0.00000 -0.00003 -0.00004 2.01961 r18 2.02100 0.00000 0.00000 0.00004 0.00004 2.02104 r19 2.01185 0.00018 0.00000 -0.00004 -0.00004 2.01181 r20 2.08046 -0.00009 0.00001 -0.00021 -0.00020 2.08025 r21 2.05492 -0.00003 0.00002 -0.00008 -0.00006 2.05485 r22 2.05438 0.00003 -0.00009 0.00020 0.00011 2.05448 r23 2.05641 0.00001 0.00004 -0.00008 -0.00005 2.05636 r24 2.05604 -0.00001 -0.00006 -0.00022 -0.00028 2.05576 r25 2.05727 -0.00004 -0.00006 -0.00011 -0.00017 2.05710 r26 2.04489 0.00010 0.00013 0.00035 0.00049 2.04538 r27 2.05623 0.00000 0.00001 0.00000 0.00001 2.05624 r28 2.05481 0.00016 0.00003 -0.00002 0.00001 2.05483 r29 2.05674 0.00004 -0.00005 0.00009 0.00005 2.05678 r30 2.05844 0.00000 0.00000 0.00002 0.00002 2.05845 r31 2.05125 -0.00002 0.00010 -0.00010 0.00000 2.05125 r32 2.04979 0.00012 -0.00014 0.00006 -0.00008 2.04972 r33 2.05724 0.00006 0.00008 -0.00001 0.00008 2.05731 r34 2.05717 0.00002 0.00008 0.00020 0.00028 2.05744 r35 2.05236 0.00017 -0.00017 -0.00002 -0.00019 2.05217 r36 2.05667 -0.00002 0.00000 -0.00003 -0.00003 2.05664 r37 2.05034 0.00011 -0.00016 -0.00001 -0.00016 2.05018 r38 2.05649 0.00026 0.00006 0.00014 0.00021 2.05670 r39 2.03940 0.00000 0.00002 0.00021 0.00023 2.03963 r40 2.03643 0.00001 -0.00001 -0.00005 -0.00005 2.03638 r41 2.03949 0.00000 -0.00002 -0.00017 -0.00018 2.03931 a1 2.12162 -0.00113 -0.00001 0.00005 0.00004 2.12166 a2 2.08146 -0.00034 0.00003 0.00000 0.00003 2.08149 a3 2.11872 0.00016 -0.00002 -0.00007 -0.00009 2.11863 a4 2.11691 -0.00175 -0.00005 0.00006 0.00000 2.11691 a5 2.15276 0.00202 -0.00010 0.00117 0.00108 2.15384 a6 2.04723 0.00209 -0.00123 0.00342 0.00220 2.04943 a7 1.92998 0.00053 -0.00069 0.00121 0.00052 1.93051 a8 1.90866 -0.00033 0.00056 -0.00082 -0.00026 1.90841 a9 1.92445 -0.00147 0.00004 -0.00207 -0.00202 1.92243 a10 1.95822 -0.00026 0.00017 -0.00004 0.00013 1.95835 a11 1.98706 -0.00064 0.00075 0.00072 0.00147 1.98853 a12 1.90938 -0.00114 -0.00072 -0.00083 -0.00156 1.90783 a13 1.91151 -0.00146 0.00091 -0.00099 -0.00008 1.91143 a14 2.11536 -0.00008 0.00007 0.00049 0.00056 2.11592 a15 2.05181 -0.00011 -0.00003 -0.00019 -0.00022 2.05159 a16 2.11954 0.00005 -0.00001 -0.00006 -0.00007 2.11947 a17 2.03667 0.00001 -0.00001 -0.00003 -0.00004 2.03663 a18 2.05638 0.00016 0.00013 0.00008 0.00021 2.05659 a19 1.79897 0.00052 0.00007 0.00112 0.00119 1.80016 a20 1.89170 0.00016 0.00008 0.00078 0.00086 1.89255 a21 1.99310 -0.00013 0.00073 -0.00171 -0.00098 1.99212 a22 1.96711 0.00007 -0.00076 0.00143 0.00067 1.96778 a23 1.89083 0.00012 0.00016 0.00191 0.00207 1.89290 a24 1.96148 0.00001 0.00086 0.00070 0.00156 1.96304 a25 1.98776 -0.00014 -0.00102 -0.00246 -0.00348 1.98428 a26 1.92553 0.00007 -0.00015 0.00046 0.00031 1.92584 a27 1.95317 -0.00003 -0.00037 0.00076 0.00039 1.95356 a28 1.96353 -0.00007 0.00059 -0.00110 -0.00051 1.96302 a29 1.87190 0.00004 0.00014 0.00008 0.00022 1.87212 a30 1.98405 0.00000 -0.00035 -0.00007 -0.00042 1.98362 a31 1.97486 0.00003 0.00030 0.00038 0.00068 1.97554 a32 1.89332 0.00023 -0.00005 0.00274 0.00269 1.89601 a33 1.93969 -0.00009 -0.00225 -0.00331 -0.00556 1.93413 a34 2.02412 -0.00087 0.00243 -0.00045 0.00198 2.02610 a35 1.90490 -0.00004 -0.00052 -0.00005 -0.00057 1.90433 a36 2.00559 -0.00013 0.00112 0.00030 0.00143 2.00702 a37 1.93222 -0.00010 -0.00046 -0.00017 -0.00063 1.93159 a38 1.90237 0.00000 0.00002 0.00031 0.00033 1.90270 a39 1.89895 0.00000 -0.00001 -0.00004 -0.00005 1.89890 a40 1.90250 0.00000 -0.00002 -0.00030 -0.00032 1.90218 d1 -0.00452 0.00169 0.00009 -0.00098 -0.00090 -0.00542 d2 0.01053 0.00075 0.00009 0.00023 0.00032 0.01085 d3 -0.02067 0.00203 -0.00038 0.00124 0.00086 -0.01982 d4 3.05283 0.00101 -0.00037 0.00082 0.00045 3.05327 d6 5.38413 -0.00004 -0.00441 -0.00270 -0.00711 5.37703 d7 3.37497 -0.00038 -0.00480 -0.00611 -0.01090 3.36407 d8 1.22699 -0.00015 -0.00426 -0.00567 -0.00993 1.21706 d10 3.51621 0.00036 0.00641 0.00808 0.01449 3.53070 d11 1.45191 -0.00060 0.00706 0.00800 0.01506 1.46697 d12 5.59804 -0.00040 0.00581 0.00757 0.01338 5.61142 d13 3.14140 -0.00002 0.00074 0.00539 0.00613 3.14753 d14 3.13957 -0.00021 0.00014 -0.00043 -0.00029 3.13928 d15 3.12941 0.00004 -0.00025 0.00090 0.00064 3.13005 d16 3.15940 0.00001 -0.00002 0.00047 0.00046 3.15986 d17 3.16155 -0.00001 -0.00031 0.00028 -0.00004 3.16151 d18 4.52519 -0.00189 -0.00039 -0.00181 -0.00221 4.52298 d19 3.75225 -0.00027 -0.00584 -0.00065 -0.00649 3.74576 d20 1.68849 0.00025 -0.00675 0.00155 -0.00520 1.68329 d21 5.81073 0.00009 -0.00638 0.00195 -0.00442 5.80631 d22 2.75195 0.00007 -0.00867 -0.01156 -0.02023 2.73173 d23 0.69577 -0.00005 -0.00933 -0.01359 -0.02292 0.67284 d24 4.82944 0.00020 -0.00924 -0.01147 -0.02070 4.80874 d25 3.16232 -0.00005 -0.00201 -0.00286 -0.00487 3.15745 d26 1.08054 -0.00019 -0.00157 -0.00375 -0.00532 1.07521 d27 5.25139 0.00003 -0.00178 -0.00331 -0.00508 5.24631 d28 3.09068 -0.00011 -0.00109 -0.00159 -0.00268 3.08800 d29 1.03098 -0.00008 -0.00095 -0.00135 -0.00231 1.02868 d30 5.14713 0.00008 -0.00087 -0.00117 -0.00205 5.14508 d31 2.96764 -0.00028 0.02964 0.03716 0.06680 3.03444 d32 0.92182 0.00013 0.03090 0.03765 0.06855 0.99037 d33 5.05688 0.00077 0.03174 0.04195 0.07370 5.13057 d34 3.18692 0.00014 0.00137 0.00753 0.00890 3.19582 d35 1.08600 -0.00001 0.00100 0.00722 0.00823 1.09423 d36 5.23838 0.00004 0.00056 0.00719 0.00775 5.24612 d37 2.12309 0.00002 -0.00689 -0.06919 -0.07608 2.04701 d38 6.32003 0.00000 -0.00704 -0.07088 -0.07792 6.24211 d39 4.23218 0.00000 -0.00685 -0.06895 -0.07580 4.15638 d5 6.46252 0.00173 -0.00094 0.00514 0.00420 6.46673 d9 2.61799 -0.01778 0.00000 0.00000 0.00000 2.61799 Item Value Threshold Converged? Maximum Force 0.002093 0.002500 YES RMS Force 0.000579 0.001667 YES Maximum Displacement 0.077920 0.010000 NO RMS Displacement 0.017075 0.006667 NO Predicted change in Energy=-5.460097D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.367507( 1) 3 3 N 2 1.339186( 2) 1 121.562( 42) 4 4 C 3 1.346820( 3) 2 119.261( 43) 1 -0.310( 82) 0 5 5 C 4 1.360871( 4) 3 121.389( 44) 2 0.622( 83) 0 6 6 C 1 1.399934( 5) 2 121.290( 45) 3 -1.135( 84) 0 7 7 C 6 1.530005( 6) 1 123.406( 46) 2 174.940( 85) 0 8 8 Si 7 1.939402( 7) 6 117.424( 47) 1 370.516( 86) 0 9 9 C 8 1.901004( 8) 7 110.610( 48) 6 308.081( 87) 0 10 10 C 8 1.884043( 9) 7 109.344( 49) 6 192.747( 88) 0 11 11 C 8 1.881887( 10) 7 110.147( 50) 6 69.732( 89) 0 12 12 Si 7 1.960681( 11) 6 112.205( 51) 1 150.000( 90) 0 13 13 C 12 1.879699( 12) 7 113.934( 52) 6 202.294( 91) 0 14 14 C 12 1.889061( 13) 7 109.310( 53) 6 84.051( 92) 0 15 15 C 12 1.886549( 14) 7 109.517( 54) 6 321.510( 93) 0 16 16 C 3 1.495463( 15) 2 121.233( 55) 1 180.340( 94) 0 17 17 H 1 1.063054( 16) 2 117.547( 56) 3 179.868( 95) 0 18 18 H 2 1.068730( 17) 1 121.437( 57) 6 179.339( 96) 0 19 19 H 4 1.069489( 18) 3 116.690( 58) 2 181.047( 97) 0 20 20 H 5 1.064604( 19) 4 117.834( 59) 3 181.141( 98) 0 21 21 H 7 1.100824( 20) 6 103.142( 60) 1 259.148( 99) 0 22 22 H 9 1.087381( 21) 8 108.435( 61) 7 214.616(100) 0 23 23 H 9 1.087185( 22) 8 114.140( 62) 7 96.446(101) 0 24 24 H 9 1.088179( 23) 8 112.745( 63) 7 332.677(102) 0 25 25 H 10 1.087859( 24) 8 108.455( 64) 7 156.516(103) 0 26 26 H 10 1.088571( 25) 8 112.474( 65) 7 38.551(104) 0 27 27 H 10 1.082366( 26) 8 113.691( 66) 7 275.521(105) 0 28 28 H 11 1.088116( 27) 8 110.342( 67) 7 180.909(106) 0 29 29 H 11 1.087367( 28) 8 111.930( 68) 7 61.605(107) 0 30 30 H 11 1.088403( 29) 8 112.473( 69) 7 300.591(108) 0 31 31 H 13 1.089287( 30) 12 107.265( 70) 7 176.930(109) 0 32 32 H 13 1.085475( 31) 12 113.653( 71) 7 58.939(110) 0 33 33 H 13 1.084663( 32) 12 113.190( 72) 7 294.792(111) 0 34 34 H 14 1.088683( 33) 12 108.633( 73) 7 173.860(112) 0 35 35 H 14 1.088753( 34) 12 110.818( 74) 7 56.744(113) 0 36 36 H 14 1.085963( 35) 12 116.087( 75) 7 293.960(114) 0 37 37 H 15 1.088329( 36) 12 109.110( 76) 7 183.107(115) 0 38 38 H 15 1.084907( 37) 12 114.994( 77) 7 62.695(116) 0 39 39 H 15 1.088358( 38) 12 110.672( 78) 7 300.581(117) 0 40 40 H 16 1.079327( 39) 3 109.017( 79) 2 117.285(118) 0 41 41 H 16 1.077606( 40) 3 108.799( 80) 2 357.647(119) 0 42 42 H 16 1.079154( 41) 3 108.987( 81) 2 238.143(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.367507 3 7 0 1.141084 0.000000 2.068469 4 6 0 2.317006 -0.006364 1.411894 5 6 0 2.369577 -0.000179 0.052053 6 6 0 1.196078 0.023704 -0.727084 7 6 0 1.257377 -0.087763 -2.251792 8 14 0 -0.414976 0.044128 -3.224991 9 6 0 -1.697178 -1.169207 -2.519588 10 6 0 -0.145165 -0.505541 -5.006756 11 6 0 -1.080560 1.802066 -3.134708 12 14 0 2.795004 0.868772 -3.003467 13 6 0 2.591037 1.338497 -4.812064 14 6 0 4.320669 -0.242495 -2.926134 15 6 0 3.060083 2.478746 -2.056480 16 6 0 1.132508 -0.007597 3.563888 17 1 0 -0.942532 -0.002178 -0.491644 18 1 0 -0.911829 -0.007545 1.924908 19 1 0 3.202141 -0.023557 2.011933 20 1 0 3.329141 -0.024492 -0.408411 21 1 0 1.537642 -1.139762 -2.414771 22 1 0 -2.311160 -1.535460 -3.338906 23 1 0 -2.382182 -0.724672 -1.801863 24 1 0 -1.240517 -2.040569 -2.054482 25 1 0 -1.100206 -0.827580 -5.416177 26 1 0 0.532907 -1.353763 -5.082410 27 1 0 0.229372 0.278737 -5.651850 28 1 0 -2.027099 1.875922 -3.666314 29 1 0 -0.399720 2.517920 -3.588995 30 1 0 -1.259282 2.127215 -2.111498 31 1 0 3.474437 1.907026 -5.100031 32 1 0 1.730771 1.972314 -5.003047 33 1 0 2.535821 0.480016 -5.472711 34 1 0 5.139640 0.254578 -3.443276 35 1 0 4.141998 -1.181792 -3.446884 36 1 0 4.683419 -0.487072 -1.932198 37 1 0 3.879548 3.030161 -2.513513 38 1 0 3.301951 2.358044 -1.005788 39 1 0 2.176757 3.111433 -2.119447 40 1 0 1.601081 -0.914811 3.913672 41 1 0 0.111145 0.029389 3.905481 42 1 0 1.666378 0.858995 3.922463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367507 0.000000 3 N 2.362337 1.339186 0.000000 4 C 2.713301 2.317440 1.346820 0.000000 5 C 2.370149 2.710224 2.361171 1.360871 0.000000 6 C 1.399934 2.412152 2.796194 2.415080 1.408803 7 C 2.580555 3.832496 4.322717 3.814712 2.559757 8 Si 3.251880 4.611420 5.517608 5.382098 4.300548 9 C 3.255116 4.399656 5.520240 5.737807 4.951612 10 C 5.034307 6.395927 7.208940 6.892788 5.671936 11 C 3.773784 4.968399 5.937693 5.956967 5.030604 12 Si 4.193760 5.260440 5.405067 4.526562 3.205038 13 C 5.626812 6.833166 7.157910 6.373492 5.049825 14 C 5.223911 6.096093 5.925759 4.784236 3.568624 15 C 4.442679 5.218427 5.180921 4.330999 3.326827 16 C 3.739510 2.471178 1.495463 2.456444 3.723357 17 H 1.063054 2.084421 3.300854 3.774660 3.356438 18 H 2.129967 1.068730 2.057941 3.269336 3.778262 19 H 3.781816 3.266427 2.061966 1.069489 2.129516 20 H 3.354189 3.773284 3.305016 2.082848 1.064604 21 H 3.081318 4.238989 4.642818 4.066370 2.841827 22 H 4.341358 5.463463 6.596615 6.806479 5.980384 23 H 3.073540 4.030489 5.283750 5.738167 5.151806 24 H 3.150190 4.172866 5.180219 5.367469 4.651178 25 H 5.588409 6.921974 7.856730 7.679472 6.528823 26 H 5.286545 6.611966 7.303261 6.868368 5.618563 27 H 5.663366 7.028633 7.778961 7.371294 6.098588 28 H 4.590215 5.741739 6.814998 6.942798 6.056135 29 H 4.402338 5.573743 6.381292 6.225873 5.221787 30 H 3.251040 4.267823 5.268674 5.454932 4.730262 31 H 6.459007 7.585349 7.776161 6.885192 5.603759 32 H 5.649431 6.889815 7.365059 6.738717 5.463775 33 H 6.050733 7.310909 7.684081 6.905232 5.548084 34 H 6.191676 7.044455 6.814146 5.622101 4.467154 35 H 5.516683 6.459965 6.389150 5.321649 4.096370 36 H 5.089700 5.749757 5.365698 4.124796 3.086775 37 H 5.527252 6.268579 6.138047 5.202965 4.247953 38 H 4.180294 4.700614 4.436301 3.522176 2.747646 39 H 4.348717 5.155399 5.319048 4.712822 3.799305 40 H 4.326334 3.143770 2.110272 2.756215 4.042183 41 H 3.907173 2.540577 2.106241 3.329426 4.466576 42 H 4.347459 3.168988 2.109763 2.734066 4.026505 6 7 8 9 10 6 C 0.000000 7 C 1.530005 0.000000 8 Si 2.972449 1.939402 0.000000 9 C 3.606527 3.157631 1.901004 0.000000 10 C 4.516041 3.119534 1.884043 3.005861 0.000000 11 C 3.760625 3.133200 1.881887 3.096296 3.115217 12 Si 2.907340 1.960681 3.321608 4.956531 3.813987 13 C 4.512389 3.219917 3.637349 5.471089 3.305327 14 C 3.830111 3.140452 4.753715 6.102341 4.933746 15 C 3.356939 3.142430 4.401002 6.012784 5.280503 16 C 4.291558 5.817573 6.963208 6.809196 8.679651 17 H 2.151686 2.818696 2.784178 2.458456 4.612527 18 H 3.387818 4.707092 5.174070 4.660448 6.991691 19 H 3.395399 4.686744 6.365021 6.771301 7.790941 20 H 2.157275 2.773853 4.685749 5.570577 5.783337 21 H 2.078125 1.100824 2.422967 3.236652 3.154752 22 H 4.642556 4.001513 2.470544 1.087381 2.921299 23 H 3.810401 3.722160 2.546811 1.087185 3.914537 24 H 3.458352 3.176768 2.529342 1.088179 3.503145 25 H 5.290104 4.014831 2.455751 2.977132 1.087859 26 H 4.615850 3.184339 2.510495 3.402264 1.088571 27 H 5.025224 3.570926 2.521878 3.952113 1.082366 28 H 4.739056 4.079794 2.479754 3.270572 3.318107 29 H 4.118035 3.365065 2.500475 4.052398 3.349054 30 H 3.517123 3.355501 2.508381 3.350327 4.068806 31 H 5.278303 4.123955 4.702520 6.547328 4.350943 32 H 4.729359 3.469499 3.388748 5.271390 3.107879 33 H 4.952182 3.511568 3.734895 5.418409 2.894153 34 H 4.794025 4.075389 5.562885 7.044320 5.563399 35 H 4.186762 3.308502 4.724207 5.912361 4.611972 36 H 3.724881 3.464008 5.286504 6.443785 5.724375 37 H 4.408075 4.082368 5.278781 6.981017 5.908956 38 H 3.156187 3.422685 4.908626 6.302728 6.007534 39 H 3.526255 3.331310 4.165053 5.787172 5.177874 40 H 4.751995 6.230175 7.479610 7.233952 9.098951 41 H 4.757917 6.264151 7.149872 6.781459 8.931955 42 H 4.747334 6.259796 7.488801 7.545007 9.212741 11 12 13 14 15 11 C 0.000000 12 Si 3.988516 0.000000 13 C 4.063133 1.879699 0.000000 14 C 5.779015 1.889061 3.007973 0.000000 15 C 4.331905 1.886549 3.018844 3.122584 0.000000 16 C 7.283113 6.830965 8.607895 7.234635 6.440961 17 H 3.203145 4.586609 5.740170 5.803945 4.962320 18 H 5.376139 6.228758 7.711595 7.139107 6.148917 19 H 6.939909 5.110406 6.985383 5.067894 4.778460 20 H 5.496770 2.795987 4.668479 2.714697 3.009107 21 H 4.003454 2.441665 3.605333 2.968471 3.942055 22 H 3.563025 5.653827 5.870380 6.769291 6.827058 23 H 3.139283 5.548528 6.168540 6.813566 6.320203 24 H 3.994785 5.064609 5.805442 5.909284 6.238539 25 H 3.481454 4.885841 4.322281 5.994041 6.287079 26 H 4.044265 3.791932 3.399596 4.497953 5.498273 27 H 3.220630 3.734239 2.721359 4.943675 5.077367 28 H 1.088116 4.970553 4.788398 6.732735 5.369766 29 H 1.087367 3.642635 3.439704 5.508298 3.784227 30 H 1.088403 4.337801 4.768657 6.116782 4.333996 31 H 4.962007 2.436222 1.089287 3.172125 3.124381 32 H 3.379831 2.519666 1.085475 3.990805 3.271973 33 H 4.504696 2.513060 1.084663 3.192610 3.992544 34 H 6.417228 2.463328 3.089311 1.088683 3.345845 35 H 6.022954 2.493156 3.258996 1.088753 4.062426 36 H 6.317408 2.559696 4.000550 1.085963 3.383303 37 H 5.147502 2.467366 3.131346 3.327931 1.088329 38 H 4.903857 2.542764 4.004075 3.389443 1.084907 39 H 3.654492 2.488624 3.250403 4.061519 1.088358 40 H 8.015752 7.242475 9.066195 7.391287 7.020515 41 H 7.357092 7.459305 9.157469 8.029009 7.088058 42 H 7.631429 7.017293 8.796413 7.427101 6.349312 16 17 18 19 20 16 C 0.000000 17 H 4.555563 0.000000 18 H 2.620223 2.416753 0.000000 19 H 2.586929 4.842175 4.114921 0.000000 20 H 4.539235 4.272542 4.840506 2.423674 0.000000 21 H 6.098385 3.338230 5.110248 4.859236 2.911833 22 H 7.863955 3.511552 5.656889 7.830314 6.533286 23 H 6.454341 2.076358 4.070016 6.798621 5.920403 24 H 6.428865 2.585787 4.480710 6.351478 5.258887 25 H 9.289724 4.995716 7.389146 8.621686 6.733631 26 H 8.770984 5.007878 7.280252 7.695710 5.606438 27 H 9.264312 5.299057 7.667565 8.225710 6.098702 28 H 8.112126 3.844747 6.004418 7.949557 6.550940 29 H 7.738843 4.029779 6.086325 7.127615 5.521266 30 H 6.518289 2.694175 4.579356 6.444594 5.346399 31 H 9.176814 6.662725 8.500275 7.374369 5.075743 32 H 8.813078 5.603385 7.674616 7.440320 5.258584 33 H 9.157903 6.094463 8.176110 7.531100 5.150827 34 H 8.076273 6.765417 8.093601 5.795736 3.544882 35 H 7.719242 5.998114 7.468345 5.658933 3.351477 36 H 6.560932 5.827662 6.812783 4.238537 2.090448 37 H 7.328643 6.044459 7.203092 5.501248 3.750374 38 H 5.584324 4.883709 5.651630 3.845597 2.456435 39 H 6.566514 4.698327 5.968600 5.286574 3.753619 40 H 1.079327 5.168140 3.330620 2.640898 4.739121 41 H 1.077606 4.521719 2.229464 3.625270 5.382199 42 H 1.079154 5.199266 3.374651 2.605300 4.722478 21 22 23 24 25 21 H 0.000000 22 H 3.977924 0.000000 23 H 3.989107 1.739231 0.000000 24 H 2.942691 1.746756 1.760340 0.000000 25 H 4.008010 2.506504 3.836316 3.576594 0.000000 26 H 2.858599 3.340889 4.433451 3.575623 1.747950 27 H 3.768606 3.885270 4.759143 4.525573 1.745639 28 H 4.834055 3.438810 3.219527 4.307623 3.351131 29 H 4.302419 4.488433 4.199809 4.882774 3.875777 30 H 4.311369 4.003519 3.080590 4.168216 4.435879 31 H 4.499412 6.958837 7.218291 6.862191 5.339043 32 H 4.052343 5.604556 5.868363 5.798777 4.003063 33 H 3.601533 5.666435 6.254050 5.683165 3.864414 34 H 3.997048 7.663521 7.760861 6.921188 6.633180 35 H 2.801730 6.463744 6.743884 5.625633 5.611086 36 H 3.248814 7.211247 7.070796 6.125465 6.760502 37 H 4.783569 7.736345 7.335835 7.220670 6.935818 38 H 4.163251 7.218713 6.515077 6.409490 6.998480 39 H 4.309100 6.574351 5.966614 6.182645 6.092843 40 H 6.332758 8.263820 6.969208 6.705287 9.713426 41 H 6.583874 7.797273 6.273680 6.452354 9.439020 42 H 6.646212 8.618683 7.187958 7.251302 9.884772 26 27 28 29 30 26 H 0.000000 27 H 1.755406 0.000000 28 H 4.357733 3.403677 0.000000 29 H 4.253236 3.108870 1.751143 0.000000 30 H 4.914822 4.262283 1.752182 1.753423 0.000000 31 H 4.391544 3.672367 5.685369 4.203037 5.602491 32 H 3.536095 2.354432 3.989703 2.614617 4.162387 33 H 2.743491 2.322135 5.102143 4.039658 5.330462 34 H 5.147379 5.384154 7.351235 5.985688 6.799015 35 H 3.966113 4.722675 6.888797 5.859630 6.473532 36 H 5.282210 5.853274 7.322702 6.132965 6.494794 37 H 6.084245 5.544662 6.127781 4.441980 5.233020 38 H 6.169600 5.945599 5.975752 4.516734 4.699013 39 H 5.605299 4.928930 4.646686 3.024907 3.574229 40 H 9.069904 9.736804 8.854833 8.489809 7.330639 41 H 9.103471 9.561315 8.081699 7.913339 6.517898 42 H 9.341777 9.698925 8.500909 7.965098 6.824702 31 32 33 34 35 31 H 0.000000 32 H 1.747582 0.000000 33 H 1.748213 1.759444 0.000000 34 H 2.871989 4.123578 3.308973 0.000000 35 H 3.566417 4.264276 3.073335 1.748846 0.000000 36 H 4.150724 4.919027 4.252373 1.744001 1.752155 37 H 2.848793 3.454571 4.131065 3.186872 4.322107 38 H 4.122620 4.312247 4.905848 3.707157 4.381218 39 H 3.466764 3.132355 4.277577 4.323519 4.904696 40 H 9.629074 9.373376 9.535380 8.247033 7.791362 41 H 9.794718 9.260671 9.697041 8.907339 8.471836 42 H 9.261363 8.994907 9.442926 8.165964 8.037461 36 37 38 39 40 36 H 0.000000 37 H 3.654458 0.000000 38 H 3.295660 1.748884 0.000000 39 H 4.389493 1.749683 1.753252 0.000000 40 H 6.622535 7.878003 6.148627 7.276027 0.000000 41 H 7.433096 8.025521 6.302732 7.075698 1.763941 42 H 6.722461 7.143799 5.404618 6.468279 1.775029 41 42 41 H 0.000000 42 H 1.762749 0.000000 Interatomic angles: C1-C2-N3=121.5622 C2-N3-C4=119.2607 N3-C4-C5=121.3885 C2-C1-C6=121.29 C1-C6-C7=123.4061 C6-C7-Si8=117.4235 C7-Si8-C9=110.6099 C7-Si8-C10=109.3436 C9-Si8-C10=105.1475 C7-Si8-C11=110.1471 C9-Si8-C11=109.8688 C10-Si8-C11=111.6265 C6-C7-Si12=112.2052 Si8-C7-Si12=116.7879 C7-Si12-C13=113.9343 C7-Si12-C14=109.3104 C13-Si12-C14=105.9041 C7-Si12-C15=109.517 C13-Si12-C15=106.557 C14-Si12-C15=111.5919 C2-N3-C16=121.2331 C4-N3-C16=119.503 C2-C1-H17=117.5474 C6-C1-H17=121.1548 C1-C2-H18=121.4365 N3-C2-H18=116.9997 N3-C4-H19=116.6904 C5-C4-H19=121.9196 C4-C5-H20=117.8339 C6-C7-H21=103.1418 Si8-C7-H21=102.1361 Si12-C7-H21=102.1106 Si8-C9-H22=108.4352 Si8-C9-H23=114.1399 H22-C9-H23=106.2232 Si8-C9-H24=112.7454 H22-C9-H24=106.8157 H23-C9-H24=108.0389 Si8-C10-H25=108.4554 Si8-C10-H26=112.474 H25-C10-H26=106.8595 Si8-C10-H27=113.691 H25-C10-H27=107.0964 H26-C10-H27=107.9172 Si8-C11-H28=110.3423 Si8-C11-H29=111.9305 H28-C11-H29=107.2098 Si8-C11-H30=112.4726 H28-C11-H30=107.228 H29-C11-H30=107.3918 Si12-C13-H31=107.2648 Si12-C13-H32=113.6532 H31-C13-H32=106.9454 Si12-C13-H33=113.19 H31-C13-H33=107.0591 H32-C13-H33=108.339 Si12-C14-H34=108.6333 Si12-C14-H35=110.8176 H34-C14-H35=106.8673 Si12-C14-H36=116.0868 H34-C14-H36=106.6372 H35-C14-H36=107.3546 Si12-C15-H37=109.1101 Si12-C15-H38=114.9936 H37-C15-H38=107.1697 Si12-C15-H39=110.6719 H37-C15-H39=106.9945 H38-C15-H39=107.5565 N3-C16-H40=109.0169 N3-C16-H41=108.7987 H40-C16-H41=109.7304 N3-C16-H42=108.9866 H40-C16-H42=110.6416 H41-C16-H42=109.6335 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.631877 1.205385 0.090774 2 6 0 -2.994296 1.191297 0.207791 3 7 0 -3.703312 0.072584 0.009805 4 6 0 -3.060714 -1.064638 -0.318395 5 6 0 -1.705894 -1.103234 -0.440640 6 6 0 -0.916645 0.042459 -0.218840 7 6 0 0.592266 0.023653 -0.471328 8 14 0 1.588772 1.632850 -0.048553 9 6 0 0.794018 3.148782 -0.875676 10 6 0 3.314290 1.512634 -0.795383 11 6 0 1.655663 1.882896 1.815448 12 14 0 1.408732 -1.682558 0.044907 13 6 0 3.252751 -1.571421 0.392053 14 6 0 1.222217 -2.918274 -1.371699 15 6 0 0.600732 -2.314422 1.628243 16 6 0 -5.193738 0.067250 0.132335 17 1 0 -1.133442 2.129031 0.259671 18 1 0 -3.541749 2.075441 0.454305 19 1 0 -3.668265 -1.929113 -0.483837 20 1 0 -1.258194 -2.027674 -0.720564 21 1 0 0.661885 -0.009882 -1.569436 22 1 0 1.584644 3.838066 -1.162372 23 1 0 0.123451 3.708148 -0.228048 24 1 0 0.251717 2.896126 -1.784637 25 1 0 3.703521 2.519915 -0.926998 26 1 0 3.310651 1.044650 -1.778218 27 1 0 4.020680 0.977186 -0.174235 28 1 0 2.200464 2.793670 2.055611 29 1 0 2.163231 1.062588 2.317282 30 1 0 0.665790 1.972948 2.258915 31 1 0 3.580101 -2.557449 0.719369 32 1 0 3.505366 -0.874759 1.185213 33 1 0 3.837901 -1.316788 -0.485019 34 1 0 1.772370 -3.823031 -1.118763 35 1 0 1.662220 -2.526562 -2.287308 36 1 0 0.207634 -3.226575 -1.605979 37 1 0 1.095652 -3.232563 1.938940 38 1 0 -0.458652 -2.533559 1.546348 39 1 0 0.725927 -1.596362 2.436475 40 1 0 -5.624328 -0.187717 -0.823976 41 1 0 -5.521347 1.050245 0.428354 42 1 0 -5.481718 -0.652346 0.883217 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5544723 0.3042435 0.2268736 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1417.9173082957 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65799127 A.U. after 10 cycles Convg = 0.6510D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000654224 0.008658661 -0.000593556 2 6 -0.000068371 -0.000047084 -0.000064821 3 7 0.000327644 -0.000045495 -0.000003503 4 6 -0.000075488 0.000023450 0.000113185 5 6 -0.000048358 0.000205661 -0.000221706 6 6 -0.000263733 -0.010973626 0.000874168 7 6 0.003406139 -0.001609159 0.000269593 8 14 -0.000069123 -0.000223872 0.000035895 9 6 0.000079188 -0.000097242 -0.000057586 10 6 -0.000077961 -0.000007855 -0.000026406 11 6 0.000101459 0.000005662 0.000082105 12 14 -0.003026108 0.003611284 -0.000396599 13 6 -0.000004537 0.000197094 0.000029075 14 6 0.000331805 0.000176142 -0.000019120 15 6 -0.000099137 -0.000071982 0.000010063 16 6 -0.000127753 0.000024443 0.000002002 17 1 0.000003933 -0.000116899 -0.000050542 18 1 -0.000007412 -0.000008527 0.000032037 19 1 -0.000008867 0.000003214 -0.000023227 20 1 0.000145088 -0.000001586 -0.000117284 21 1 0.000615041 0.000253572 -0.000144470 22 1 -0.000044449 -0.000017580 0.000035679 23 1 0.000003542 0.000132306 -0.000000770 24 1 0.000005582 -0.000018938 -0.000012050 25 1 -0.000022111 0.000009422 -0.000007426 26 1 -0.000028361 0.000003330 0.000010220 27 1 -0.000007827 -0.000070321 0.000032222 28 1 0.000006590 0.000029036 -0.000007874 29 1 0.000139630 0.000103489 0.000013061 30 1 0.000009447 -0.000016721 0.000020788 31 1 -0.000006129 0.000033548 0.000011990 32 1 0.000024703 -0.000001656 -0.000008953 33 1 0.000031241 -0.000014056 0.000007311 34 1 0.000057788 -0.000119573 -0.000115169 35 1 -0.000003801 0.000005297 0.000004289 36 1 -0.000398750 -0.000103227 0.000311780 37 1 -0.000051540 0.000003995 -0.000038210 38 1 0.000029581 -0.000006028 0.000028670 39 1 -0.000213131 0.000092173 -0.000014269 40 1 0.000025239 0.000028557 -0.000011705 41 1 -0.000033154 -0.000012019 0.000016033 42 1 -0.000003321 -0.000016892 -0.000004922 ------------------------------------------------------------------- Cartesian Forces: Max 0.010973626 RMS 0.001366012 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000284( 1) 3 N 2 0.000040( 2) 1 -0.000893( 42) 4 C 3 0.000131( 3) 2 -0.000438( 43) 1 0.000974( 82) 0 5 C 4 0.000343( 4) 3 0.000124( 44) 2 0.000447( 83) 0 6 C 1 -0.000181( 5) 2 -0.001170( 45) 3 0.001281( 84) 0 7 C 6 -0.000188( 6) 1 0.000527( 46) 2 0.000668( 85) 0 8 Si 7 -0.000153( 7) 6 -0.000825( 47) 1 0.000910( 86) 0 9 C 8 -0.000042( 8) 7 -0.000053( 48) 6 0.000149( 87) 0 10 C 8 -0.000009( 9) 7 0.000422( 49) 6 0.000406( 88) 0 11 C 8 0.000028( 10) 7 -0.001200( 50) 6 0.000116( 89) 0 12 Si 7 -0.000682( 11) 6 -0.001623( 51) 1 -0.017542( 90) 0 13 C 12 0.000011( 12) 7 0.000510( 52) 6 0.000503( 91) 0 14 C 12 0.000021( 13) 7 -0.001202( 53) 6 -0.000849( 92) 0 15 C 12 -0.000038( 14) 7 -0.000900( 54) 6 -0.000759( 93) 0 16 C 3 0.000002( 15) 2 -0.000353( 55) 1 -0.000005( 94) 0 17 H 1 0.000020( 16) 2 0.000093( 56) 3 -0.000208( 95) 0 18 H 2 0.000023( 17) 1 0.000047( 57) 6 0.000015( 96) 0 19 H 4 -0.000020( 18) 3 0.000029( 58) 2 -0.000005( 97) 0 20 H 5 0.000182( 19) 4 0.000087( 59) 3 -0.000003( 98) 0 21 H 7 -0.000064( 20) 6 0.000352( 60) 1 -0.001329( 99) 0 22 H 9 0.000004( 21) 8 0.000115( 61) 7 -0.000039( 100) 0 23 H 9 0.000051( 22) 8 -0.000243( 62) 7 0.000054( 101) 0 24 H 9 0.000012( 23) 8 -0.000002( 63) 7 -0.000037( 102) 0 25 H 10 0.000019( 24) 8 -0.000011( 64) 7 0.000029( 103) 0 26 H 10 -0.000021( 25) 8 -0.000015( 65) 7 0.000039( 104) 0 27 H 10 -0.000073( 26) 8 0.000041( 66) 7 0.000035( 105) 0 28 H 11 0.000000( 27) 8 0.000053( 67) 7 -0.000032( 106) 0 29 H 11 0.000150( 28) 8 -0.000018( 68) 7 -0.000168( 107) 0 30 H 11 0.000013( 29) 8 -0.000051( 69) 7 0.000008( 108) 0 31 H 13 0.000009( 30) 12 -0.000011( 70) 7 -0.000068( 109) 0 32 H 13 -0.000019( 31) 12 0.000029( 71) 7 0.000021( 110) 0 33 H 13 0.000005( 32) 12 -0.000036( 72) 7 -0.000057( 111) 0 34 H 14 0.000044( 33) 12 0.000214( 73) 7 -0.000263( 112) 0 35 H 14 -0.000006( 34) 12 -0.000009( 74) 7 -0.000005( 113) 0 36 H 14 0.000175( 35) 12 -0.000744( 75) 7 0.000596( 114) 0 37 H 15 -0.000021( 36) 12 -0.000035( 76) 7 0.000113( 115) 0 38 H 15 0.000035( 37) 12 -0.000003( 77) 7 0.000042( 116) 0 39 H 15 0.000227( 38) 12 -0.000085( 78) 7 0.000051( 117) 0 40 H 16 -0.000017( 39) 3 -0.000014( 79) 2 0.000068( 118) 0 41 H 16 0.000036( 40) 3 0.000010( 80) 2 0.000025( 119) 0 42 H 16 -0.000017( 41) 3 0.000001( 81) 2 -0.000012( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.017542158 RMS 0.001652896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 13 out of a maximum of 130 on scan point 6 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 8 9 10 11 12 13 Trust test= 7.05D-01 RLast= 1.87D-01 DXMaxT set to 1.41D-01 Eigenvalues --- 0.00021 0.00097 0.00168 0.00342 0.00404 Eigenvalues --- 0.00461 0.00698 0.01566 0.03180 0.03609 Eigenvalues --- 0.04123 0.05411 0.07533 0.07622 0.07746 Eigenvalues --- 0.07804 0.07857 0.08028 0.08081 0.08159 Eigenvalues --- 0.08189 0.08442 0.08539 0.08797 0.09215 Eigenvalues --- 0.09423 0.10370 0.12109 0.12323 0.15662 Eigenvalues --- 0.16729 0.17304 0.17779 0.18323 0.18442 Eigenvalues --- 0.18638 0.19146 0.19542 0.19827 0.20003 Eigenvalues --- 0.20351 0.20521 0.20864 0.21766 0.22184 Eigenvalues --- 0.23032 0.24247 0.24329 0.26040 0.28269 Eigenvalues --- 0.29746 0.30007 0.30174 0.30314 0.31083 Eigenvalues --- 0.31176 0.31414 0.31690 0.31931 0.32327 Eigenvalues --- 0.32481 0.32618 0.32850 0.33419 0.33634 Eigenvalues --- 0.33733 0.34034 0.34115 0.34381 0.34971 Eigenvalues --- 0.35113 0.35161 0.35800 0.36399 0.37343 Eigenvalues --- 0.37642 0.38280 0.38320 0.38348 0.38396 Eigenvalues --- 0.38413 0.38474 0.38511 0.38522 0.38561 Eigenvalues --- 0.38612 0.38751 0.38870 0.39059 0.39187 Eigenvalues --- 0.39292 0.39463 0.39503 0.39757 0.40313 Eigenvalues --- 0.40706 0.40930 0.41154 0.41247 0.41318 Eigenvalues --- 0.41621 0.43698 0.44555 0.44697 0.47258 Eigenvalues --- 0.48167 0.48448 0.49257 0.51830 0.56220 Eigenvalues --- 0.57984 0.59950 0.61786 0.73933 0.80410 Eigenvalues --- 0.83206 2.06848 3.46285 24.159471000.00000 RFO step: Lambda=-6.93980261D-05. Quartic linear search produced a step of 0.14965. Maximum step size ( 0.141) exceeded in Quadratic search. -- Step size scaled by 0.826 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.58421 -0.00028 0.00003 -0.00021 -0.00018 2.58403 r2 2.53070 0.00004 -0.00003 0.00033 0.00030 2.53100 r3 2.54512 0.00013 0.00001 -0.00027 -0.00026 2.54486 r4 2.57167 0.00034 -0.00002 0.00032 0.00030 2.57197 r5 2.64549 -0.00018 -0.00004 0.00035 0.00031 2.64580 r6 2.89129 -0.00019 -0.00002 -0.00009 -0.00011 2.89118 r7 3.66494 -0.00015 -0.00008 -0.00040 -0.00048 3.66445 r8 3.59238 -0.00004 0.00001 0.00039 0.00039 3.59277 r9 3.56033 -0.00001 0.00006 -0.00073 -0.00067 3.55966 r10 3.55625 0.00003 0.00004 0.00002 0.00006 3.55631 r11 3.70515 -0.00068 -0.00012 -0.00093 -0.00105 3.70410 r12 3.55212 0.00001 0.00002 -0.00021 -0.00019 3.55193 r13 3.56981 0.00002 -0.00019 0.00000 -0.00020 3.56961 r14 3.56506 -0.00004 0.00006 0.00038 0.00044 3.56550 r15 2.82602 0.00000 0.00001 0.00004 0.00004 2.82606 r16 2.00888 0.00002 -0.00004 0.00030 0.00027 2.00915 r17 2.01961 0.00002 -0.00001 0.00002 0.00002 2.01962 r18 2.02104 -0.00002 0.00001 -0.00001 0.00000 2.02104 r19 2.01181 0.00018 -0.00001 -0.00008 -0.00009 2.01172 r20 2.08025 -0.00006 -0.00003 0.00022 0.00019 2.08044 r21 2.05485 0.00000 -0.00001 0.00005 0.00004 2.05489 r22 2.05448 0.00005 0.00002 0.00020 0.00022 2.05470 r23 2.05636 0.00001 -0.00001 -0.00010 -0.00010 2.05626 r24 2.05576 0.00002 -0.00004 0.00031 0.00027 2.05603 r25 2.05710 -0.00002 -0.00003 -0.00002 -0.00004 2.05706 r26 2.04538 -0.00007 0.00007 -0.00030 -0.00023 2.04515 r27 2.05624 0.00000 0.00000 -0.00006 -0.00006 2.05618 r28 2.05483 0.00015 0.00000 0.00008 0.00008 2.05491 r29 2.05678 0.00001 0.00001 0.00015 0.00015 2.05694 r30 2.05845 0.00001 0.00000 0.00006 0.00006 2.05851 r31 2.05125 -0.00002 0.00000 0.00007 0.00007 2.05132 r32 2.04972 0.00001 -0.00001 -0.00006 -0.00007 2.04965 r33 2.05731 0.00004 0.00001 -0.00005 -0.00004 2.05728 r34 2.05744 -0.00001 0.00004 0.00014 0.00018 2.05763 r35 2.05217 0.00018 -0.00003 0.00001 -0.00002 2.05215 r36 2.05664 -0.00002 0.00000 -0.00003 -0.00003 2.05661 r37 2.05018 0.00004 -0.00002 0.00000 -0.00003 2.05015 r38 2.05670 0.00023 0.00003 0.00020 0.00023 2.05693 r39 2.03963 -0.00002 0.00003 0.00013 0.00016 2.03979 r40 2.03638 0.00004 -0.00001 0.00003 0.00002 2.03640 r41 2.03931 -0.00002 -0.00003 -0.00016 -0.00019 2.03912 a1 2.12166 -0.00089 0.00001 -0.00016 -0.00015 2.12151 a2 2.08149 -0.00044 0.00000 0.00003 0.00003 2.08152 a3 2.11863 0.00012 -0.00001 0.00016 0.00015 2.11877 a4 2.11691 -0.00117 0.00000 -0.00006 -0.00006 2.11685 a5 2.15384 0.00053 0.00016 -0.00204 -0.00187 2.15197 a6 2.04943 -0.00083 0.00033 -0.00404 -0.00371 2.04572 a7 1.93051 -0.00005 0.00008 0.00204 0.00212 1.93262 a8 1.90841 0.00042 -0.00004 0.00239 0.00236 1.91076 a9 1.92243 -0.00120 -0.00030 -0.00328 -0.00359 1.91884 a10 1.95835 -0.00162 0.00002 -0.00061 -0.00059 1.95776 a11 1.98853 0.00051 0.00022 0.00254 0.00276 1.99129 a12 1.90783 -0.00120 -0.00023 -0.00077 -0.00101 1.90682 a13 1.91143 -0.00090 -0.00001 -0.00129 -0.00130 1.91013 a14 2.11592 -0.00035 0.00008 -0.00045 -0.00036 2.11555 a15 2.05159 0.00009 -0.00003 0.00036 0.00033 2.05192 a16 2.11947 0.00005 -0.00001 0.00019 0.00018 2.11965 a17 2.03663 0.00003 -0.00001 0.00007 0.00007 2.03670 a18 2.05659 0.00009 0.00003 -0.00018 -0.00014 2.05644 a19 1.80016 0.00035 0.00018 0.00094 0.00112 1.80128 a20 1.89255 0.00012 0.00013 -0.00017 -0.00004 1.89251 a21 1.99212 -0.00024 -0.00015 -0.00145 -0.00160 1.99052 a22 1.96778 0.00000 0.00010 0.00076 0.00086 1.96864 a23 1.89290 -0.00001 0.00031 -0.00178 -0.00147 1.89143 a24 1.96304 -0.00001 0.00023 -0.00183 -0.00160 1.96144 a25 1.98428 0.00004 -0.00052 0.00318 0.00266 1.98694 a26 1.92584 0.00005 0.00005 0.00106 0.00111 1.92694 a27 1.95356 -0.00002 0.00006 0.00001 0.00006 1.95362 a28 1.96302 -0.00005 -0.00008 -0.00130 -0.00138 1.96164 a29 1.87212 -0.00001 0.00003 -0.00037 -0.00034 1.87178 a30 1.98362 0.00003 -0.00006 -0.00017 -0.00023 1.98339 a31 1.97554 -0.00004 0.00010 0.00048 0.00058 1.97612 a32 1.89601 0.00021 0.00040 0.00255 0.00296 1.89897 a33 1.93413 -0.00001 -0.00083 -0.00229 -0.00312 1.93101 a34 2.02610 -0.00074 0.00030 -0.00156 -0.00127 2.02483 a35 1.90433 -0.00004 -0.00008 0.00015 0.00007 1.90440 a36 2.00702 0.00000 0.00021 0.00066 0.00087 2.00789 a37 1.93159 -0.00009 -0.00009 -0.00050 -0.00059 1.93100 a38 1.90270 -0.00001 0.00005 0.00017 0.00022 1.90293 a39 1.89890 0.00001 -0.00001 0.00002 0.00002 1.89891 a40 1.90218 0.00000 -0.00005 -0.00019 -0.00024 1.90193 d1 -0.00542 0.00097 -0.00013 -0.00055 -0.00068 -0.00610 d2 0.01085 0.00045 0.00005 0.00073 0.00078 0.01163 d3 -0.01982 0.00128 0.00013 -0.00067 -0.00055 -0.02036 d4 3.05327 0.00067 0.00007 0.00093 0.00100 3.05427 d6 5.37703 0.00015 -0.00106 0.00987 0.00881 5.38584 d7 3.36407 0.00041 -0.00163 0.00990 0.00827 3.37234 d8 1.21706 0.00012 -0.00149 0.00996 0.00847 1.22553 d10 3.53070 0.00050 0.00217 -0.01026 -0.00809 3.52260 d11 1.46697 -0.00085 0.00225 -0.01270 -0.01044 1.45653 d12 5.61142 -0.00076 0.00200 -0.01201 -0.01000 5.60141 d13 3.14753 0.00000 0.00092 0.00460 0.00552 3.15305 d14 3.13928 -0.00021 -0.00004 0.00021 0.00017 3.13945 d15 3.13005 0.00001 0.00010 -0.00095 -0.00086 3.12919 d16 3.15986 -0.00001 0.00007 0.00056 0.00063 3.16049 d17 3.16151 0.00000 -0.00001 0.00039 0.00039 3.16190 d18 4.52298 -0.00133 -0.00033 -0.00247 -0.00280 4.52018 d19 3.74576 -0.00004 -0.00097 0.02595 0.02497 3.77074 d20 1.68329 0.00005 -0.00078 0.02615 0.02538 1.70867 d21 5.80631 -0.00004 -0.00066 0.02536 0.02470 5.83101 d22 2.73173 0.00003 -0.00303 0.02814 0.02511 2.75684 d23 0.67284 0.00004 -0.00343 0.03063 0.02720 0.70004 d24 4.80874 0.00003 -0.00310 0.02887 0.02577 4.83451 d25 3.15745 -0.00003 -0.00073 -0.00644 -0.00717 3.15028 d26 1.07521 -0.00017 -0.00080 -0.00743 -0.00822 1.06699 d27 5.24631 0.00001 -0.00076 -0.00652 -0.00729 5.23902 d28 3.08800 -0.00007 -0.00040 0.00311 0.00271 3.09071 d29 1.02868 0.00002 -0.00035 0.00342 0.00308 1.03175 d30 5.14508 -0.00006 -0.00031 0.00282 0.00252 5.14760 d31 3.03444 -0.00026 0.01000 0.04375 0.05375 3.08819 d32 0.99037 -0.00001 0.01026 0.04378 0.05404 1.04441 d33 5.13057 0.00060 0.01103 0.04747 0.05850 5.18907 d34 3.19582 0.00011 0.00133 0.00501 0.00634 3.20216 d35 1.09423 0.00004 0.00123 0.00474 0.00597 1.10020 d36 5.24612 0.00005 0.00116 0.00472 0.00588 5.25201 d37 2.04701 0.00007 -0.01139 -0.05256 -0.06394 1.98307 d38 6.24211 0.00003 -0.01166 -0.05398 -0.06564 6.17647 d39 4.15638 -0.00001 -0.01134 -0.05270 -0.06404 4.09234 d5 6.46673 0.00091 0.00063 -0.00083 -0.00020 6.46653 d9 2.61799 -0.01754 0.00000 0.00000 0.00000 2.61799 Item Value Threshold Converged? Maximum Force 0.001623 0.002500 YES RMS Force 0.000411 0.001667 YES Maximum Displacement 0.065640 0.010000 NO RMS Displacement 0.014882 0.006667 NO Predicted change in Energy=-3.364182D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.367411( 1) 3 3 N 2 1.339346( 2) 1 121.553( 42) 4 4 C 3 1.346683( 3) 2 119.263( 43) 1 -0.350( 82) 0 5 5 C 4 1.361029( 4) 3 121.397( 44) 2 0.667( 83) 0 6 6 C 1 1.400096( 5) 2 121.286( 45) 3 -1.167( 84) 0 7 7 C 6 1.529945( 6) 1 123.299( 46) 2 174.997( 85) 0 8 8 Si 7 1.939145( 7) 6 117.211( 47) 1 370.505( 86) 0 9 9 C 8 1.901212( 8) 7 110.731( 48) 6 308.586( 87) 0 10 10 C 8 1.883691( 9) 7 109.479( 49) 6 193.221( 88) 0 11 11 C 8 1.881920( 10) 7 109.942( 50) 6 70.217( 89) 0 12 12 Si 7 1.960126( 11) 6 112.172( 51) 1 150.000( 90) 0 13 13 C 12 1.879598( 12) 7 114.092( 52) 6 201.830( 91) 0 14 14 C 12 1.888957( 13) 7 109.253( 53) 6 83.453( 92) 0 15 15 C 12 1.886781( 14) 7 109.443( 54) 6 320.937( 93) 0 16 16 C 3 1.495486( 15) 2 121.212( 55) 1 180.656( 94) 0 17 17 H 1 1.063196( 16) 2 117.566( 56) 3 179.877( 95) 0 18 18 H 2 1.068739( 17) 1 121.447( 57) 6 179.290( 96) 0 19 19 H 4 1.069487( 18) 3 116.694( 58) 2 181.082( 97) 0 20 20 H 5 1.064556( 19) 4 117.826( 59) 3 181.164( 98) 0 21 21 H 7 1.100923( 20) 6 103.206( 60) 1 258.987( 99) 0 22 22 H 9 1.087403( 21) 8 108.433( 61) 7 216.047(100) 0 23 23 H 9 1.087300( 22) 8 114.048( 62) 7 97.899(101) 0 24 24 H 9 1.088125( 23) 8 112.795( 63) 7 334.092(102) 0 25 25 H 10 1.088003( 24) 8 108.371( 64) 7 157.955(103) 0 26 26 H 10 1.088547( 25) 8 112.382( 65) 7 40.110(104) 0 27 27 H 10 1.082246( 26) 8 113.843( 66) 7 276.997(105) 0 28 28 H 11 1.088082( 27) 8 110.406( 67) 7 180.498(106) 0 29 29 H 11 1.087411( 28) 8 111.934( 68) 7 61.134(107) 0 30 30 H 11 1.088485( 29) 8 112.394( 69) 7 300.174(108) 0 31 31 H 13 1.089318( 30) 12 107.245( 70) 7 177.085(109) 0 32 32 H 13 1.085510( 31) 12 113.640( 71) 7 59.115(110) 0 33 33 H 13 1.084626( 32) 12 113.223( 72) 7 294.936(111) 0 34 34 H 14 1.088663( 33) 12 108.803( 73) 7 176.940(112) 0 35 35 H 14 1.088850( 34) 12 110.639( 74) 7 59.840(113) 0 36 36 H 14 1.085953( 35) 12 116.014( 75) 7 297.312(114) 0 37 37 H 15 1.088313( 36) 12 109.114( 76) 7 183.470(115) 0 38 38 H 15 1.084893( 37) 12 115.044( 77) 7 63.037(116) 0 39 39 H 15 1.088480( 38) 12 110.638( 78) 7 300.918(117) 0 40 40 H 16 1.079411( 39) 3 109.030( 79) 2 113.622(118) 0 41 41 H 16 1.077615( 40) 3 108.800( 80) 2 353.886(119) 0 42 42 H 16 1.079054( 41) 3 108.973( 81) 2 234.474(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.367411 3 7 0 1.141326 0.000000 2.068282 4 6 0 2.317048 -0.007167 1.411637 5 6 0 2.369670 -0.000888 0.051640 6 6 0 1.196248 0.024361 -0.727094 7 6 0 1.254758 -0.085996 -2.251932 8 14 0 -0.422690 0.047278 -3.215618 9 6 0 -1.708884 -1.154472 -2.497212 10 6 0 -0.170420 -0.513287 -4.996185 11 6 0 -1.074663 1.810502 -3.128457 12 14 0 2.791007 0.870965 -3.004434 13 6 0 2.595066 1.332688 -4.815872 14 6 0 4.319599 -0.234992 -2.912648 15 6 0 3.044764 2.487987 -2.065928 16 6 0 1.132464 -0.014655 3.563670 17 1 0 -0.942497 -0.002017 -0.492018 18 1 0 -0.911737 -0.007259 1.924981 19 1 0 3.202281 -0.024925 2.011512 20 1 0 3.329242 -0.026231 -0.408641 21 1 0 1.537512 -1.137050 -2.417361 22 1 0 -2.312352 -1.541350 -3.314889 23 1 0 -2.402939 -0.694585 -1.797918 24 1 0 -1.255492 -2.013872 -2.007431 25 1 0 -1.135497 -0.808315 -5.402799 26 1 0 0.481499 -1.381997 -5.068842 27 1 0 0.226356 0.256557 -5.645158 28 1 0 -2.020742 1.891854 -3.659720 29 1 0 -0.387942 2.520445 -3.583271 30 1 0 -1.250309 2.137567 -2.105239 31 1 0 3.480054 1.899644 -5.102180 32 1 0 1.735962 1.966223 -5.013115 33 1 0 2.542582 0.471711 -5.473427 34 1 0 5.155304 0.281869 -3.381304 35 1 0 4.162242 -1.154589 -3.474052 36 1 0 4.644507 -0.516662 -1.915457 37 1 0 3.859326 3.043447 -2.526773 38 1 0 3.288549 2.375511 -1.014781 39 1 0 2.156243 3.113277 -2.131752 40 1 0 1.544847 -0.950537 3.908915 41 1 0 0.115467 0.084569 3.905909 42 1 0 1.718334 0.815852 3.926125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367411 0.000000 3 N 2.362291 1.339346 0.000000 4 C 2.713205 2.317481 1.346683 0.000000 5 C 2.370232 2.710459 2.361286 1.361029 0.000000 6 C 1.400096 2.412168 2.796022 2.414820 1.408539 7 C 2.579342 3.831638 4.322558 3.815286 2.560608 8 Si 3.243625 4.602723 5.510716 5.377789 4.298206 9 C 3.238697 4.380456 5.504565 5.727437 4.945907 10 C 5.025373 6.386537 7.203530 6.892302 5.674077 11 C 3.770950 4.964438 5.932506 5.951477 5.025692 12 Si 4.192245 5.259403 5.404856 4.527409 3.205813 13 C 5.630546 6.836915 7.161075 6.376077 5.051920 14 C 5.215139 6.085480 5.913231 4.770907 3.555845 15 C 4.441702 5.220008 5.186988 4.341522 3.336816 16 C 3.739309 2.471081 1.495486 2.456531 3.723603 17 H 1.063196 2.084653 3.301130 3.774726 3.356488 18 H 2.129993 1.068739 2.058072 3.269339 3.778502 19 H 3.781720 3.266510 2.061887 1.069487 2.129534 20 H 3.354330 3.773447 3.304968 2.082861 1.064556 21 H 3.082282 4.240439 4.644442 4.067620 2.842414 22 H 4.325647 5.444875 6.578920 6.791547 5.968909 23 H 3.080434 4.034337 5.290725 5.749092 5.165256 24 H 3.108331 4.125712 5.139247 5.336659 4.629652 25 H 5.579692 6.912197 7.852028 7.681044 6.533685 26 H 5.275881 6.600538 7.299577 6.874300 5.629563 27 H 5.655517 7.020910 7.771753 7.364706 6.092092 28 H 4.588688 5.738863 6.810858 6.938397 6.052469 29 H 4.398065 5.568877 6.374273 6.217306 5.212880 30 H 3.250307 4.265180 5.263781 5.449250 4.725395 31 H 6.461552 7.587821 7.777777 6.886095 5.604180 32 H 5.657819 6.898602 7.373317 6.746062 5.470178 33 H 6.053564 7.313296 7.685272 6.905381 5.547938 34 H 6.171696 7.014764 6.774176 5.577771 4.429991 35 H 5.543137 6.488228 6.416890 5.347081 4.120054 36 H 5.050481 5.711008 5.330046 4.092213 3.051292 37 H 5.526441 6.270697 6.145293 5.214972 4.258552 38 H 4.181792 4.704513 4.445098 3.536731 2.762040 39 H 4.345830 5.156163 5.325677 4.724259 3.809300 40 H 4.309256 3.122389 2.110516 2.778964 4.057183 41 H 3.908531 2.542530 2.106279 3.328178 4.465884 42 H 4.362653 3.188307 2.109533 2.712650 4.012846 6 7 8 9 10 6 C 0.000000 7 C 1.529945 0.000000 8 Si 2.968879 1.939145 0.000000 9 C 3.600383 3.159901 1.901212 0.000000 10 C 4.514641 3.121640 1.883691 3.003807 0.000000 11 C 3.756845 3.129090 1.881920 3.097060 3.115455 12 Si 2.906247 1.960126 3.324290 4.960714 3.827960 13 C 4.515143 3.222247 3.649650 5.485083 3.329872 14 C 3.820894 3.138789 4.760333 6.112334 4.957705 15 C 3.358413 3.140717 4.393413 6.004221 5.285022 16 C 4.291415 5.817325 6.955652 6.790193 8.672788 17 H 2.151787 2.816430 2.773199 2.436453 4.598372 18 H 3.387935 4.706007 5.164098 4.637599 6.979123 19 H 3.395078 4.687593 6.361487 6.761952 7.792395 20 H 2.157228 2.775748 4.686312 5.569360 5.790546 21 H 2.079023 1.100923 2.425333 3.247425 3.155384 22 H 4.632323 3.996525 2.470712 1.087403 2.910592 23 H 3.823310 3.735673 2.545903 1.087300 3.904603 24 H 3.435795 3.174562 2.530141 1.088125 3.515933 25 H 5.290804 4.020327 2.454362 2.981784 1.088003 26 H 4.619468 3.195705 2.508949 3.385680 1.088547 27 H 5.018163 3.562154 2.523434 3.955467 1.082246 28 H 4.736755 4.077089 2.480616 3.275482 3.315801 29 H 4.110698 3.356257 2.500586 4.053324 3.353681 30 H 3.514337 3.352776 2.507429 3.346857 4.068262 31 H 5.279567 4.125363 4.713998 6.560377 4.377148 32 H 4.736253 3.473801 3.401929 5.285402 3.127706 33 H 4.953828 3.513910 3.751091 5.438501 2.925468 34 H 4.773392 4.077385 5.585383 7.068364 5.621695 35 H 4.211036 3.330005 4.746881 5.951835 4.636822 36 H 3.687194 3.433525 5.261648 6.411772 5.716154 37 H 4.409729 4.080775 5.271356 6.973404 5.914998 38 H 3.160442 3.424305 4.902821 6.295452 6.013419 39 H 3.526479 3.326028 4.150423 5.769441 5.174002 40 H 4.750213 6.227970 7.458271 7.187962 9.079324 41 H 4.757776 6.264669 7.141930 6.772255 8.926727 42 H 4.748839 6.260720 7.495278 7.542364 9.216377 11 12 13 14 15 11 C 0.000000 12 Si 3.980140 0.000000 13 C 4.067258 1.879598 0.000000 14 C 5.773100 1.888957 3.008968 0.000000 15 C 4.307857 1.886781 3.016477 3.123580 0.000000 16 C 7.279229 6.831916 8.612274 7.221432 6.450773 17 H 3.202110 4.584036 5.743823 5.796842 4.957374 18 H 5.372899 6.227417 7.715713 7.128913 6.148781 19 H 6.933998 5.111895 6.987488 5.053700 4.792187 20 H 5.492301 2.798714 4.670049 2.700822 3.024702 21 H 4.002147 2.438858 3.601510 2.966315 3.941599 22 H 3.577925 5.653311 5.881820 6.771348 6.818662 23 H 3.132110 5.557310 6.180448 6.829814 6.314907 24 H 3.989390 5.068575 5.823538 5.921611 6.225942 25 H 3.469082 4.897915 4.341138 6.023921 6.282905 26 H 4.047071 3.830332 3.449735 4.549263 5.528525 27 H 3.231281 3.732071 2.730671 4.945995 5.072829 28 H 1.088082 4.962312 4.791142 6.729154 5.343678 29 H 1.087411 3.627885 3.439246 5.495735 3.753245 30 H 1.088485 4.329557 4.773078 6.107767 4.309523 31 H 4.964773 2.435878 1.089318 3.171049 3.123211 32 H 3.387595 2.519426 1.085510 3.991552 3.266666 33 H 4.513946 2.513374 1.084626 3.196061 3.991065 34 H 6.419747 2.465557 3.117214 1.088663 3.324387 35 H 6.027966 2.490722 3.231573 1.088850 4.062010 36 H 6.292533 2.558680 4.004086 1.085953 3.407306 37 H 5.121174 2.467619 3.124904 3.333004 1.088313 38 H 4.881033 2.543605 4.002086 3.388170 1.084893 39 H 3.623451 2.488465 3.250779 4.062119 1.088480 40 H 8.000611 7.257077 9.079536 7.398985 7.054923 41 H 7.340134 7.451830 9.152905 8.016830 7.072484 42 H 7.652274 7.013295 8.801039 7.391865 6.360829 16 17 18 19 20 16 C 0.000000 17 H 4.555680 0.000000 18 H 2.619946 2.417200 0.000000 19 H 2.587169 4.842248 4.114966 0.000000 20 H 4.539298 4.272621 4.840667 2.423481 0.000000 21 H 6.098899 3.338516 5.111867 4.860369 2.911901 22 H 7.842967 3.494947 5.636612 7.815451 6.524527 23 H 6.458173 2.077960 4.068916 6.810190 5.935881 24 H 6.382505 2.538110 4.428151 6.322938 5.246583 25 H 9.282839 4.980275 7.374830 8.625661 6.744417 26 H 8.764339 4.987928 7.262546 7.705563 5.627185 27 H 9.257273 5.290362 7.659756 8.219486 6.093356 28 H 8.108936 3.844957 6.002117 7.944613 6.547587 29 H 7.734153 4.028175 6.083132 7.118300 5.511923 30 H 6.515074 2.697230 4.577945 6.438133 5.341606 31 H 9.180014 6.665498 8.503240 7.374668 5.075534 32 H 8.823226 5.611455 7.683887 7.447157 5.263990 33 H 9.159373 6.097921 8.179131 7.530349 5.149645 34 H 8.031428 6.753647 8.065312 5.743770 3.502308 35 H 7.746518 6.023231 7.497412 5.682348 3.371027 36 H 6.527426 5.788407 6.773501 4.212233 2.059354 37 H 7.340386 6.039254 7.203331 5.517486 3.767015 38 H 5.596767 4.881360 5.653512 3.863675 2.477384 39 H 6.577987 4.689987 5.967188 5.301805 3.768494 40 H 1.079411 5.143420 3.295538 2.684024 4.762320 41 H 1.077615 4.524218 2.233307 3.623417 5.381075 42 H 1.079054 5.221964 3.405784 2.564127 4.700460 21 22 23 24 25 21 H 0.000000 22 H 3.973723 0.000000 23 H 4.013308 1.739661 0.000000 24 H 2.955966 1.746332 1.760979 0.000000 25 H 4.020682 2.506331 3.822893 3.605037 0.000000 26 H 2.864527 3.302628 4.414914 3.576121 1.747946 27 H 3.752325 3.886858 4.755956 4.536935 1.745661 28 H 4.835172 3.462779 3.209680 4.309334 3.333601 29 H 4.294647 4.502618 4.193342 4.878109 3.866545 30 H 4.311900 4.015672 3.073123 4.152593 4.423268 31 H 4.494800 6.970424 7.228953 6.878842 5.359731 32 H 4.050632 5.619243 5.877745 5.815848 4.011881 33 H 3.596918 5.681733 6.271188 5.711096 3.895090 34 H 4.003865 7.687291 7.783805 6.946673 6.696949 35 H 2.829507 6.488088 6.791365 5.678133 5.648540 36 H 3.207835 7.169818 7.050672 6.087700 6.756853 37 H 4.783236 7.728590 7.329398 7.211626 6.932233 38 H 4.167907 7.211269 6.513972 6.395338 6.997402 39 H 4.304611 6.560009 5.949571 6.159793 6.075704 40 H 6.329028 8.210383 6.943951 6.631419 9.690845 41 H 6.595325 7.789599 6.283558 6.422661 9.434734 42 H 6.639754 8.615980 7.213250 7.215127 9.889949 26 27 28 29 30 26 H 0.000000 27 H 1.755590 0.000000 28 H 4.354875 3.415496 0.000000 29 H 4.265197 3.123129 1.751288 0.000000 30 H 4.916242 4.271975 1.752242 1.753526 0.000000 31 H 4.445403 3.685256 5.686783 4.201650 5.604872 32 H 3.575942 2.366717 3.993750 2.619653 4.171680 33 H 2.801426 2.332528 5.111777 4.044499 5.339081 34 H 5.240294 5.424040 7.359702 5.981604 6.789981 35 H 4.017827 4.711288 6.895258 5.849955 6.481331 36 H 5.293701 5.833404 7.298558 6.109924 6.467597 37 H 6.120162 5.539815 6.097945 4.407834 5.206407 38 H 6.199501 5.942002 5.951319 4.487174 4.674072 39 H 5.624833 4.922330 4.612349 2.988517 3.543630 40 H 9.050800 9.719866 8.836110 8.480344 7.315690 41 H 9.101151 9.553260 8.066500 7.891434 6.497234 42 H 9.341827 9.703003 8.525462 7.983299 6.851067 31 32 33 34 35 31 H 0.000000 32 H 1.747633 0.000000 33 H 1.748047 1.759570 0.000000 34 H 2.895699 4.146294 3.352512 0.000000 35 H 3.527678 4.242053 3.043953 1.748767 0.000000 36 H 4.165296 4.921365 4.249014 1.745645 1.751784 37 H 2.843388 3.442525 4.126792 3.167980 4.314233 38 H 4.119461 4.308679 4.905145 3.669952 4.390098 39 H 3.471141 3.129636 4.277139 4.309596 4.903109 40 H 9.647195 9.388643 9.541834 8.228094 7.835853 41 H 9.785735 9.258273 9.696016 8.862413 8.507393 42 H 9.262211 9.012972 9.441896 8.092986 8.038529 36 37 38 39 40 36 H 0.000000 37 H 3.696566 0.000000 38 H 3.318812 1.748727 0.000000 39 H 4.406211 1.749688 1.753294 0.000000 40 H 6.612068 7.920025 6.192404 7.306027 0.000000 41 H 7.400134 8.009422 6.287293 7.056287 1.764817 42 H 6.667996 7.154434 5.413932 6.493674 1.774971 41 42 41 H 0.000000 42 H 1.761920 0.000000 Interatomic angles: C1-C2-N3=121.5535 C2-N3-C4=119.2626 N3-C4-C5=121.3968 C2-C1-C6=121.2865 C1-C6-C7=123.2986 C6-C7-Si8=117.2109 C7-Si8-C9=110.7312 C7-Si8-C10=109.4787 C9-Si8-C10=105.0509 C7-Si8-C11=109.9416 C9-Si8-C11=109.8986 C10-Si8-C11=111.6537 C6-C7-Si12=112.1715 Si8-C7-Si12=116.9773 C7-Si12-C13=114.0924 C7-Si12-C14=109.2526 C13-Si12-C14=105.9627 C7-Si12-C15=109.4426 C13-Si12-C15=106.4313 C14-Si12-C15=111.64 C2-N3-C16=121.2122 C4-N3-C16=119.5177 C2-C1-H17=117.5661 C6-C1-H17=121.139 C1-C2-H18=121.4469 N3-C2-H18=116.9981 N3-C4-H19=116.6943 C5-C4-H19=121.9075 C4-C5-H20=117.8256 C6-C7-H21=103.2057 Si8-C7-H21=102.3048 Si12-C7-H21=101.9535 Si8-C9-H22=108.4326 Si8-C9-H23=114.0484 H22-C9-H23=106.2513 Si8-C9-H24=112.7946 H22-C9-H24=106.7806 H23-C9-H24=108.0918 Si8-C10-H25=108.371 Si8-C10-H26=112.3824 H25-C10-H26=106.8507 Si8-C10-H27=113.8434 H25-C10-H27=107.0967 H26-C10-H27=107.9441 Si8-C11-H28=110.4056 Si8-C11-H29=111.9342 H28-C11-H29=107.222 Si8-C11-H30=112.3936 H28-C11-H30=107.2299 H29-C11-H30=107.392 Si12-C13-H31=107.2452 Si12-C13-H32=113.6399 H31-C13-H32=106.9452 Si12-C13-H33=113.2232 H31-C13-H33=107.0447 H32-C13-H33=108.3505 Si12-C14-H34=108.8027 Si12-C14-H35=110.6389 H34-C14-H35=106.8549 Si12-C14-H36=116.0142 H34-C14-H36=106.7844 H35-C14-H36=107.3153 Si12-C15-H37=109.114 Si12-C15-H38=115.0437 H37-C15-H38=107.1578 Si12-C15-H39=110.6381 H37-C15-H39=106.9874 H38-C15-H39=107.5524 N3-C16-H40=109.0296 N3-C16-H41=108.7996 H40-C16-H41=109.8042 N3-C16-H42=108.9728 H40-C16-H42=110.6375 H41-C16-H42=109.5639 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.628923 1.201316 0.089928 2 6 0 -2.991046 1.186840 0.209197 3 7 0 -3.699940 0.067578 0.012807 4 6 0 -3.057516 -1.069203 -0.316703 5 6 0 -1.702725 -1.107484 -0.441106 6 6 0 -0.913763 0.038172 -0.219767 7 6 0 0.594987 0.022211 -0.473048 8 14 0 1.582364 1.636463 -0.049299 9 6 0 0.773848 3.152917 -0.862487 10 6 0 3.304702 1.536012 -0.805441 11 6 0 1.655702 1.872920 1.816267 12 14 0 1.413730 -1.682258 0.043227 13 6 0 3.260340 -1.576359 0.377448 14 6 0 1.211311 -2.922850 -1.366780 15 6 0 0.617727 -2.304165 1.636825 16 6 0 -5.190741 0.063687 0.131019 17 1 0 -1.130122 2.125129 0.257715 18 1 0 -3.538520 2.070760 0.456505 19 1 0 -3.664947 -1.933912 -0.481350 20 1 0 -1.255462 -2.031678 -0.722356 21 1 0 0.665300 -0.014390 -1.571114 22 1 0 1.560242 3.836725 -1.173032 23 1 0 0.123961 3.717898 -0.198662 24 1 0 0.206623 2.899918 -1.755942 25 1 0 3.693046 2.547016 -0.909418 26 1 0 3.295059 1.097668 -1.801782 27 1 0 4.014686 0.982694 -0.204593 28 1 0 2.200914 2.781832 2.062332 29 1 0 2.164318 1.048604 2.310507 30 1 0 0.666664 1.959417 2.262497 31 1 0 3.586747 -2.563348 0.702910 32 1 0 3.520244 -0.880274 1.168806 33 1 0 3.840633 -1.324049 -0.503468 34 1 0 1.715448 -3.848599 -1.094710 35 1 0 1.691690 -2.556171 -2.272526 36 1 0 0.190315 -3.186382 -1.626417 37 1 0 1.117654 -3.218107 1.951799 38 1 0 -0.441473 -2.527408 1.564367 39 1 0 0.746276 -1.578954 2.438282 40 1 0 -5.620285 -0.130580 -0.840002 41 1 0 -5.513425 1.028405 0.486615 42 1 0 -5.484753 -0.698232 0.836281 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5537997 0.3047164 0.2270274 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1418.0849268478 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65800036 A.U. after 11 cycles Convg = 0.4020D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000657368 0.008866460 -0.000436091 2 6 -0.000030983 -0.000012656 -0.000056342 3 7 0.000350823 -0.000119495 0.000007877 4 6 -0.000076194 0.000050150 0.000065911 5 6 0.000013312 0.000364954 -0.000093434 6 6 -0.000432831 -0.011250031 0.000865504 7 6 0.003457041 -0.001982562 0.000169253 8 14 0.000046493 0.000097209 -0.000392912 9 6 0.000102382 -0.000342007 -0.000220329 10 6 0.000072649 0.000091581 0.000028117 11 6 0.000009243 -0.000016952 0.000110453 12 14 -0.003055562 0.004142355 -0.000270884 13 6 -0.000136378 0.000000178 0.000009471 14 6 0.000176774 0.000064443 -0.000032134 15 6 -0.000132765 -0.000135563 0.000050430 16 6 -0.000164980 0.000042779 0.000001577 17 1 0.000196105 -0.000057916 0.000223654 18 1 -0.000008624 -0.000017909 0.000041739 19 1 -0.000013767 0.000003060 -0.000028473 20 1 -0.000009640 0.000174254 0.000002224 21 1 0.000397655 0.000194028 -0.000029523 22 1 -0.000049291 0.000047302 0.000090800 23 1 0.000013605 0.000115778 0.000000389 24 1 -0.000062359 -0.000034946 0.000011185 25 1 0.000033583 0.000053567 -0.000038160 26 1 0.000043524 -0.000037626 -0.000008632 27 1 0.000139539 0.000050766 0.000005263 28 1 0.000002170 0.000020735 -0.000005457 29 1 0.000106487 0.000057312 0.000008778 30 1 0.000010796 0.000030421 -0.000015022 31 1 -0.000025291 0.000013955 -0.000006295 32 1 -0.000024667 -0.000023082 -0.000000499 33 1 -0.000089778 -0.000156355 -0.000085196 34 1 0.000032029 -0.000075385 -0.000081552 35 1 -0.000001978 -0.000013717 0.000109325 36 1 -0.000055773 -0.000120685 -0.000103778 37 1 -0.000037253 -0.000003753 -0.000032930 38 1 0.000015364 -0.000121699 0.000133792 39 1 -0.000140339 0.000043132 0.000000989 40 1 0.000036048 0.000035860 -0.000009487 41 1 -0.000043135 -0.000019963 0.000020326 42 1 -0.000006668 -0.000017975 -0.000009923 ------------------------------------------------------------------- Cartesian Forces: Max 0.011250031 RMS 0.001410176 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000058( 1) 3 N 2 0.000050( 2) 1 -0.000013( 42) 4 C 3 -0.000052( 3) 2 -0.000261( 43) 1 0.002818( 82) 0 5 C 4 0.000094( 4) 3 -0.000019( 44) 2 0.001161( 83) 0 6 C 1 0.000053( 5) 2 -0.000407( 45) 3 0.003024( 84) 0 7 C 6 0.000484( 6) 1 0.001396( 46) 2 0.001411( 85) 0 8 Si 7 -0.000185( 7) 6 0.003264( 47) 1 0.001209( 86) 0 9 C 8 0.000088( 8) 7 0.000146( 48) 6 -0.000451( 87) 0 10 C 8 0.000004( 9) 7 -0.001044( 49) 6 -0.000761( 88) 0 11 C 8 0.000046( 10) 7 -0.000729( 50) 6 0.000050( 89) 0 12 Si 7 -0.000841( 11) 6 0.001369( 51) 1 -0.017816( 90) 0 13 C 12 0.000068( 12) 7 -0.001281( 52) 6 -0.000148( 91) 0 14 C 12 0.000202( 13) 7 -0.000125( 53) 6 0.000492( 92) 0 15 C 12 -0.000151( 14) 7 -0.001432( 54) 6 0.000220( 93) 0 16 C 3 0.000003( 15) 2 -0.000455( 55) 1 -0.000028( 94) 0 17 H 1 -0.000277( 16) 2 -0.000216( 56) 3 -0.000104( 95) 0 18 H 2 0.000029( 17) 1 0.000063( 57) 6 0.000031( 96) 0 19 H 4 -0.000027( 18) 3 0.000032( 58) 2 -0.000005( 97) 0 20 H 5 -0.000014( 19) 4 0.000011( 59) 3 -0.000309( 98) 0 21 H 7 -0.000079( 20) 6 0.000104( 60) 1 -0.000878( 99) 0 22 H 9 -0.000058( 21) 8 0.000121( 61) 7 -0.000152( 100) 0 23 H 9 0.000041( 22) 8 -0.000222( 62) 7 0.000030( 101) 0 24 H 9 0.000007( 23) 8 0.000147( 63) 7 -0.000017( 102) 0 25 H 10 -0.000030( 24) 8 0.000074( 64) 7 0.000111( 103) 0 26 H 10 0.000057( 25) 8 0.000008( 65) 7 -0.000024( 104) 0 27 H 10 0.000084( 26) 8 -0.000079( 66) 7 0.000217( 105) 0 28 H 11 0.000002( 27) 8 0.000039( 67) 7 -0.000020( 106) 0 29 H 11 0.000101( 28) 8 -0.000045( 68) 7 -0.000121( 107) 0 30 H 11 -0.000007( 29) 8 0.000059( 69) 7 0.000038( 108) 0 31 H 13 -0.000012( 30) 12 0.000034( 70) 7 -0.000043( 109) 0 32 H 13 0.000006( 31) 12 -0.000011( 71) 7 -0.000062( 110) 0 33 H 13 0.000180( 32) 12 -0.000040( 72) 7 0.000157( 111) 0 34 H 14 0.000024( 33) 12 0.000127( 73) 7 -0.000185( 112) 0 35 H 14 -0.000044( 34) 12 0.000060( 74) 7 -0.000186( 113) 0 36 H 14 -0.000081( 35) 12 0.000128( 75) 7 0.000248( 114) 0 37 H 15 -0.000016( 36) 12 -0.000042( 76) 7 0.000083( 115) 0 38 H 15 0.000146( 37) 12 -0.000220( 77) 7 -0.000024( 116) 0 39 H 15 0.000139( 38) 12 -0.000067( 78) 7 0.000064( 117) 0 40 H 16 -0.000020( 39) 3 -0.000007( 79) 2 0.000091( 118) 0 41 H 16 0.000045( 40) 3 0.000013( 80) 2 0.000046( 119) 0 42 H 16 -0.000021( 41) 3 -0.000006( 81) 2 -0.000009( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.017815589 RMS 0.001740067 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 14 out of a maximum of 130 on scan point 6 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 9 10 11 12 13 14 Trust test= 2.70D-01 RLast= 1.63D-01 DXMaxT set to 1.41D-01 Eigenvalues --- -0.00038 0.00091 0.00176 0.00347 0.00420 Eigenvalues --- 0.00461 0.00702 0.01608 0.03181 0.03609 Eigenvalues --- 0.04123 0.05412 0.07532 0.07622 0.07747 Eigenvalues --- 0.07804 0.07857 0.08028 0.08083 0.08160 Eigenvalues --- 0.08189 0.08453 0.08539 0.08798 0.09215 Eigenvalues --- 0.09423 0.10370 0.12110 0.12324 0.15662 Eigenvalues --- 0.16729 0.17306 0.17779 0.18323 0.18442 Eigenvalues --- 0.18638 0.19145 0.19542 0.19827 0.20003 Eigenvalues --- 0.20354 0.20522 0.20864 0.21766 0.22185 Eigenvalues --- 0.23032 0.24245 0.24326 0.26040 0.28269 Eigenvalues --- 0.29751 0.30007 0.30174 0.30314 0.31083 Eigenvalues --- 0.31180 0.31414 0.31690 0.31931 0.32327 Eigenvalues --- 0.32481 0.32619 0.32850 0.33418 0.33634 Eigenvalues --- 0.33733 0.34034 0.34115 0.34380 0.34971 Eigenvalues --- 0.35113 0.35161 0.35801 0.36399 0.37343 Eigenvalues --- 0.37642 0.38281 0.38320 0.38348 0.38396 Eigenvalues --- 0.38413 0.38474 0.38511 0.38522 0.38561 Eigenvalues --- 0.38612 0.38751 0.38869 0.39059 0.39187 Eigenvalues --- 0.39292 0.39463 0.39503 0.39757 0.40312 Eigenvalues --- 0.40706 0.40929 0.41154 0.41247 0.41318 Eigenvalues --- 0.41621 0.43698 0.44557 0.44698 0.47258 Eigenvalues --- 0.48167 0.48450 0.49257 0.51830 0.56220 Eigenvalues --- 0.57980 0.59946 0.61786 0.73935 0.80448 Eigenvalues --- 0.83232 2.06850 3.46284 24.159471000.00000 RFO step: Lambda=-4.14174724D-04. Quartic linear search produced a step of -0.40535. Maximum step size ( 0.141) exceeded in Quadratic search. -- Step size scaled by 0.045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.58403 -0.00006 0.00007 0.00007 0.00014 2.58417 r2 2.53100 0.00005 -0.00012 -0.00005 -0.00018 2.53082 r3 2.54486 -0.00005 0.00010 -0.00004 0.00006 2.54492 r4 2.57197 0.00009 -0.00012 -0.00004 -0.00016 2.57181 r5 2.64580 0.00005 -0.00012 -0.00010 -0.00022 2.64558 r6 2.89118 0.00048 0.00005 0.00036 0.00040 2.89158 r7 3.66445 -0.00018 0.00020 -0.00039 -0.00019 3.66426 r8 3.59277 0.00009 -0.00016 -0.00014 -0.00030 3.59247 r9 3.55966 0.00000 0.00027 -0.00001 0.00026 3.55992 r10 3.55631 0.00005 -0.00003 0.00026 0.00023 3.55654 r11 3.70410 -0.00084 0.00043 -0.00041 0.00002 3.70412 r12 3.55193 0.00007 0.00008 0.00024 0.00031 3.55224 r13 3.56961 0.00020 0.00008 0.00016 0.00024 3.56985 r14 3.56550 -0.00015 -0.00018 0.00004 -0.00014 3.56536 r15 2.82606 0.00000 -0.00002 0.00004 0.00002 2.82608 r16 2.00915 -0.00028 -0.00011 -0.00023 -0.00034 2.00881 r17 2.01962 0.00003 -0.00001 0.00000 0.00000 2.01962 r18 2.02104 -0.00003 0.00000 0.00000 0.00000 2.02104 r19 2.01172 -0.00001 0.00004 -0.00003 0.00000 2.01172 r20 2.08044 -0.00008 -0.00008 -0.00020 -0.00027 2.08017 r21 2.05489 -0.00006 -0.00002 -0.00010 -0.00012 2.05477 r22 2.05470 0.00004 -0.00009 0.00012 0.00003 2.05473 r23 2.05626 0.00001 0.00004 0.00000 0.00005 2.05630 r24 2.05603 -0.00003 -0.00011 -0.00007 -0.00018 2.05584 r25 2.05706 0.00006 0.00002 0.00007 0.00009 2.05714 r26 2.04515 0.00008 0.00009 -0.00006 0.00003 2.04518 r27 2.05618 0.00000 0.00003 -0.00001 0.00002 2.05619 r28 2.05491 0.00010 -0.00003 0.00005 0.00001 2.05492 r29 2.05694 -0.00001 -0.00006 -0.00001 -0.00007 2.05687 r30 2.05851 -0.00001 -0.00002 0.00002 -0.00001 2.05851 r31 2.05132 0.00001 -0.00003 -0.00008 -0.00011 2.05121 r32 2.04965 0.00018 0.00003 0.00006 0.00009 2.04974 r33 2.05728 0.00002 0.00002 0.00001 0.00003 2.05730 r34 2.05763 -0.00004 -0.00007 0.00007 -0.00001 2.05762 r35 2.05215 -0.00008 0.00001 -0.00017 -0.00017 2.05199 r36 2.05661 -0.00002 0.00001 -0.00006 -0.00004 2.05657 r37 2.05015 0.00015 0.00001 0.00001 0.00002 2.05017 r38 2.05693 0.00014 -0.00009 0.00017 0.00007 2.05700 r39 2.03979 -0.00002 -0.00006 0.00020 0.00014 2.03993 r40 2.03640 0.00005 -0.00001 0.00000 -0.00001 2.03639 r41 2.03912 -0.00002 0.00008 -0.00021 -0.00013 2.03899 a1 2.12151 -0.00001 0.00006 0.00008 0.00014 2.12165 a2 2.08152 -0.00026 -0.00001 -0.00003 -0.00004 2.08148 a3 2.11877 -0.00002 -0.00006 -0.00006 -0.00012 2.11866 a4 2.11685 -0.00041 0.00003 0.00004 0.00007 2.11691 a5 2.15197 0.00140 0.00076 0.00087 0.00163 2.15359 a6 2.04572 0.00326 0.00150 0.00275 0.00425 2.04997 a7 1.93262 0.00015 -0.00086 0.00001 -0.00085 1.93177 a8 1.91076 -0.00104 -0.00096 -0.00037 -0.00133 1.90944 a9 1.91884 -0.00073 0.00145 -0.00119 0.00026 1.91911 a10 1.95776 0.00137 0.00024 -0.00055 -0.00031 1.95745 a11 1.99129 -0.00128 -0.00112 0.00105 -0.00007 1.99122 a12 1.90682 -0.00012 0.00041 -0.00019 0.00022 1.90704 a13 1.91013 -0.00143 0.00053 -0.00166 -0.00114 1.90900 a14 2.11555 -0.00045 0.00015 -0.00007 0.00008 2.11563 a15 2.05192 -0.00022 -0.00013 -0.00020 -0.00033 2.05159 a16 2.11965 0.00006 -0.00007 -0.00002 -0.00009 2.11956 a17 2.03670 0.00003 -0.00003 0.00004 0.00002 2.03672 a18 2.05644 0.00001 0.00006 -0.00012 -0.00006 2.05638 a19 1.80128 0.00010 -0.00045 0.00013 -0.00032 1.80096 a20 1.89251 0.00012 0.00002 0.00115 0.00117 1.89367 a21 1.99052 -0.00022 0.00065 -0.00113 -0.00048 1.99004 a22 1.96864 0.00015 -0.00035 0.00019 -0.00016 1.96848 a23 1.89143 0.00007 0.00060 0.00061 0.00120 1.89264 a24 1.96144 0.00001 0.00065 -0.00005 0.00060 1.96204 a25 1.98694 -0.00008 -0.00108 -0.00049 -0.00156 1.98538 a26 1.92694 0.00004 -0.00045 0.00032 -0.00013 1.92681 a27 1.95362 -0.00005 -0.00003 0.00008 0.00005 1.95367 a28 1.96164 0.00006 0.00056 -0.00014 0.00042 1.96206 a29 1.87178 0.00003 0.00014 -0.00021 -0.00007 1.87171 a30 1.98339 -0.00001 0.00009 0.00060 0.00069 1.98408 a31 1.97612 -0.00004 -0.00024 -0.00036 -0.00060 1.97552 a32 1.89897 0.00013 -0.00120 0.00144 0.00025 1.89921 a33 1.93101 0.00006 0.00126 -0.00246 -0.00120 1.92981 a34 2.02483 0.00013 0.00051 0.00143 0.00194 2.02677 a35 1.90440 -0.00004 -0.00003 0.00013 0.00011 1.90450 a36 2.00789 -0.00022 -0.00035 0.00009 -0.00026 2.00763 a37 1.93100 -0.00007 0.00024 -0.00039 -0.00015 1.93085 a38 1.90293 -0.00001 -0.00009 0.00030 0.00021 1.90314 a39 1.89891 0.00001 -0.00001 0.00000 -0.00001 1.89890 a40 1.90193 -0.00001 0.00010 -0.00032 -0.00023 1.90171 d1 -0.00610 0.00282 0.00028 -0.00001 0.00026 -0.00584 d2 0.01163 0.00116 -0.00032 -0.00055 -0.00087 0.01077 d3 -0.02036 0.00302 0.00022 0.00192 0.00214 -0.01822 d4 3.05427 0.00141 -0.00040 0.00207 0.00167 3.05594 d6 5.38584 -0.00045 -0.00357 -0.00448 -0.00805 5.37779 d7 3.37234 -0.00076 -0.00335 -0.00592 -0.00928 3.36306 d8 1.22553 0.00005 -0.00343 -0.00553 -0.00896 1.21657 d10 3.52260 -0.00015 0.00328 0.00990 0.01318 3.53578 d11 1.45653 0.00049 0.00423 0.01085 0.01508 1.47161 d12 5.60141 0.00022 0.00405 0.00957 0.01362 5.61503 d13 3.15305 -0.00003 -0.00224 0.00634 0.00411 3.15716 d14 3.13945 -0.00010 -0.00007 -0.00001 -0.00008 3.13937 d15 3.12919 0.00003 0.00035 0.00125 0.00160 3.13079 d16 3.16049 0.00000 -0.00025 -0.00087 -0.00113 3.15936 d17 3.16190 -0.00031 -0.00016 -0.00163 -0.00179 3.16012 d18 4.52018 -0.00088 0.00114 -0.00112 0.00002 4.52019 d19 3.77074 -0.00015 -0.01012 -0.00966 -0.01978 3.75095 d20 1.70867 0.00003 -0.01029 -0.00911 -0.01940 1.68927 d21 5.83101 -0.00002 -0.01001 -0.00807 -0.01808 5.81293 d22 2.75684 0.00011 -0.01018 0.00080 -0.00938 2.74746 d23 0.70004 -0.00002 -0.01103 0.00037 -0.01065 0.68939 d24 4.83451 0.00022 -0.01045 0.00096 -0.00948 4.82503 d25 3.15028 -0.00002 0.00291 -0.00434 -0.00143 3.14885 d26 1.06699 -0.00012 0.00333 -0.00468 -0.00135 1.06564 d27 5.23902 0.00004 0.00295 -0.00435 -0.00140 5.23762 d28 3.09071 -0.00004 -0.00110 -0.00334 -0.00444 3.08628 d29 1.03175 -0.00006 -0.00125 -0.00351 -0.00476 1.02699 d30 5.14760 0.00016 -0.00102 -0.00371 -0.00473 5.14287 d31 3.08819 -0.00018 -0.02179 0.02022 -0.00157 3.08662 d32 1.04441 -0.00019 -0.02190 0.02105 -0.00085 1.04355 d33 5.18907 0.00025 -0.02371 0.02379 0.00008 5.18915 d34 3.20216 0.00008 -0.00257 0.00909 0.00652 3.20868 d35 1.10020 -0.00002 -0.00242 0.00871 0.00629 1.10649 d36 5.25201 0.00006 -0.00239 0.00889 0.00650 5.25851 d37 1.98307 0.00009 0.02592 -0.07612 -0.05020 1.93287 d38 6.17647 0.00005 0.02661 -0.07808 -0.05148 6.12499 d39 4.09234 -0.00001 0.02596 -0.07612 -0.05016 4.04218 d5 6.46653 0.00121 0.00008 0.00332 0.00340 6.46993 d9 2.61799 -0.01782 0.00000 0.00000 0.00000 2.61799 Item Value Threshold Converged? Maximum Force 0.003264 0.002500 NO RMS Force 0.000621 0.001667 YES Maximum Displacement 0.051476 0.010000 NO RMS Displacement 0.009206 0.006667 NO Predicted change in Energy=-3.892883D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.367485( 1) 3 3 N 2 1.339252( 2) 1 121.561( 42) 4 4 C 3 1.346715( 3) 2 119.260( 43) 1 -0.334( 82) 0 5 5 C 4 1.360945( 4) 3 121.390( 44) 2 0.617( 83) 0 6 6 C 1 1.399979( 5) 2 121.290( 45) 3 -1.044( 84) 0 7 7 C 6 1.530157( 6) 1 123.392( 46) 2 175.092( 85) 0 8 8 Si 7 1.939043( 7) 6 117.454( 47) 1 370.700( 86) 0 9 9 C 8 1.901054( 8) 7 110.683( 48) 6 308.125( 87) 0 10 10 C 8 1.883829( 9) 7 109.403( 49) 6 192.689( 88) 0 11 11 C 8 1.882043( 10) 7 109.957( 50) 6 69.704( 89) 0 12 12 Si 7 1.960136( 11) 6 112.154( 51) 1 150.000( 90) 0 13 13 C 12 1.879764( 12) 7 114.089( 52) 6 202.585( 91) 0 14 14 C 12 1.889085( 13) 7 109.265( 53) 6 84.317( 92) 0 15 15 C 12 1.886709( 14) 7 109.377( 54) 6 321.718( 93) 0 16 16 C 3 1.495496( 15) 2 121.217( 55) 1 180.892( 94) 0 17 17 H 1 1.063015( 16) 2 117.547( 56) 3 179.873( 95) 0 18 18 H 2 1.068737( 17) 1 121.442( 57) 6 179.381( 96) 0 19 19 H 4 1.069488( 18) 3 116.695( 58) 2 181.018( 97) 0 20 20 H 5 1.064558( 19) 4 117.822( 59) 3 181.061( 98) 0 21 21 H 7 1.100779( 20) 6 103.187( 60) 1 258.988( 99) 0 22 22 H 9 1.087339( 21) 8 108.499( 61) 7 214.914(100) 0 23 23 H 9 1.087318( 22) 8 114.021( 62) 7 96.788(101) 0 24 24 H 9 1.088150( 23) 8 112.785( 63) 7 333.056(102) 0 25 25 H 10 1.087905( 24) 8 108.440( 64) 7 157.418(103) 0 26 26 H 10 1.088593( 25) 8 112.417( 65) 7 39.499(104) 0 27 27 H 10 1.082264( 26) 8 113.754( 66) 7 276.454(105) 0 28 28 H 11 1.088091( 27) 8 110.398( 67) 7 180.416(106) 0 29 29 H 11 1.087418( 28) 8 111.937( 68) 7 61.057(107) 0 30 30 H 11 1.088447( 29) 8 112.418( 69) 7 300.094(108) 0 31 31 H 13 1.089314( 30) 12 107.241( 70) 7 176.831(109) 0 32 32 H 13 1.085454( 31) 12 113.679( 71) 7 58.842(110) 0 33 33 H 13 1.084674( 32) 12 113.189( 72) 7 294.665(111) 0 34 34 H 14 1.088677( 33) 12 108.817( 73) 7 176.850(112) 0 35 35 H 14 1.088846( 34) 12 110.570( 74) 7 59.791(113) 0 36 36 H 14 1.085865( 35) 12 116.126( 75) 7 297.316(114) 0 37 37 H 15 1.088291( 36) 12 109.120( 76) 7 183.844(115) 0 38 38 H 15 1.084904( 37) 12 115.029( 77) 7 63.397(116) 0 39 39 H 15 1.088519( 38) 12 110.630( 78) 7 301.290(117) 0 40 40 H 16 1.079483( 39) 3 109.042( 79) 2 110.745(118) 0 41 41 H 16 1.077610( 40) 3 108.799( 80) 2 350.936(119) 0 42 42 H 16 1.078985( 41) 3 108.960( 81) 2 231.600(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.367485 3 7 0 1.141150 0.000000 2.068465 4 6 0 2.316963 -0.006859 1.411915 5 6 0 2.369540 -0.001273 0.051997 6 6 0 1.196150 0.021802 -0.727111 7 6 0 1.256678 -0.086410 -2.252237 8 14 0 -0.414060 0.057997 -3.225721 9 6 0 -1.706092 -1.147374 -2.524480 10 6 0 -0.148276 -0.487087 -5.009272 11 6 0 -1.064412 1.821367 -3.127473 12 14 0 2.797002 0.867433 -3.000379 13 6 0 2.596278 1.352488 -4.805357 14 6 0 4.316762 -0.252540 -2.932322 15 6 0 3.066673 2.470065 -2.041984 16 6 0 1.132239 -0.019907 3.563803 17 1 0 -0.942498 -0.002092 -0.491625 18 1 0 -0.911789 -0.006771 1.924974 19 1 0 3.202165 -0.023555 2.011869 20 1 0 3.329190 -0.024644 -0.408231 21 1 0 1.536605 -1.137942 -2.418475 22 1 0 -2.318891 -1.512159 -3.345281 23 1 0 -2.391496 -0.695859 -1.811306 24 1 0 -1.256978 -2.020064 -2.054610 25 1 0 -1.108245 -0.786829 -5.424185 26 1 0 0.511806 -1.349329 -5.085857 27 1 0 0.245651 0.291861 -5.649082 28 1 0 -2.006086 1.908816 -3.665566 29 1 0 -0.373188 2.534558 -3.570243 30 1 0 -1.247935 2.139619 -2.102899 31 1 0 3.482323 1.919780 -5.087687 32 1 0 1.738822 1.991247 -4.992350 33 1 0 2.538665 0.499552 -5.472963 34 1 0 5.153944 0.262776 -3.400076 35 1 0 4.146966 -1.163026 -3.504834 36 1 0 4.646350 -0.551621 -1.941856 37 1 0 3.878917 3.028733 -2.502991 38 1 0 3.320106 2.341626 -0.994944 39 1 0 2.180045 3.099687 -2.090369 40 1 0 1.499345 -0.975819 3.905490 41 1 0 0.121526 0.128026 3.907049 42 1 0 1.757451 0.780159 3.928784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367485 0.000000 3 N 2.362366 1.339252 0.000000 4 C 2.713277 2.317400 1.346715 0.000000 5 C 2.370111 2.710209 2.361162 1.360945 0.000000 6 C 1.399979 2.412174 2.796203 2.415052 1.408683 7 C 2.580558 3.832636 4.323110 3.815304 2.560314 8 Si 3.252704 4.612197 5.518193 5.382412 4.300626 9 C 3.255797 4.401660 5.524346 5.742905 4.956063 10 C 5.035082 6.397052 7.210703 6.894902 5.673787 11 C 3.772458 4.965380 5.931244 5.948290 5.022258 12 Si 4.192604 5.258697 5.402542 4.523622 3.202245 13 C 5.626841 6.831827 7.155142 6.370268 5.047571 14 C 5.224626 6.098078 5.929263 4.788732 3.572250 15 C 4.435697 5.208665 5.167655 4.315859 3.313347 16 C 3.739392 2.471067 1.495496 2.456494 3.723445 17 H 1.063015 2.084370 3.300857 3.774596 3.356356 18 H 2.130007 1.068737 2.057959 3.269262 3.778253 19 H 3.781803 3.266442 2.061926 1.069488 2.129520 20 H 3.354216 3.773233 3.304868 2.082751 1.064558 21 H 3.083033 4.241411 4.645851 4.069423 2.844122 22 H 4.342210 5.465716 6.600543 6.810873 5.983783 23 H 3.079659 4.038340 5.293055 5.747475 5.159633 24 H 3.143577 4.167900 5.179907 5.370554 4.654562 25 H 5.591877 6.926333 7.862486 7.685875 6.534574 26 H 5.286642 6.612735 7.307606 6.876181 5.627254 27 H 5.661948 7.026930 7.774808 7.364595 6.090907 28 H 4.593945 5.744525 6.813794 6.938255 6.051019 29 H 4.394302 5.562771 6.364923 6.206256 5.203232 30 H 3.249230 4.263670 5.261747 5.446998 4.723677 31 H 6.457297 7.581647 7.770274 6.878577 5.598668 32 H 5.649082 6.887385 7.360529 6.733593 5.460163 33 H 6.053734 7.313419 7.686074 6.907036 5.550190 34 H 6.180025 7.025798 6.787968 5.592532 4.442908 35 H 5.552820 6.503034 6.438107 5.372155 4.142458 36 H 5.065931 5.731020 5.354753 4.119537 3.076068 37 H 5.521248 6.260975 6.129177 5.194324 4.241123 38 H 4.182850 4.699723 4.428944 3.509223 2.736575 39 H 4.327851 5.130050 5.289921 4.683520 3.773804 40 H 4.295709 3.105113 2.110731 2.797374 4.068954 41 H 3.911034 2.545690 2.106279 3.326234 4.464494 42 H 4.374086 3.202738 2.109327 2.695752 4.001845 6 7 8 9 10 6 C 0.000000 7 C 1.530157 0.000000 8 Si 2.972732 1.939043 0.000000 9 C 3.608395 3.158760 1.901054 0.000000 10 C 4.517007 3.120205 1.883829 3.006154 0.000000 11 C 3.756369 3.129394 1.882043 3.096574 3.115996 12 Si 2.906125 1.960136 3.319169 4.956186 3.813796 13 C 4.512557 3.222325 3.637731 5.473764 3.310316 14 C 3.830984 3.139144 4.750072 6.102608 4.930040 15 C 3.349887 3.139404 4.397136 6.008157 5.280667 16 C 4.291593 5.817751 6.963817 6.811350 8.680760 17 H 2.151706 2.818375 2.785344 2.455045 4.612499 18 H 3.387887 4.707195 5.175093 4.661495 6.992670 19 H 3.395315 4.687373 6.365224 6.777346 7.793378 20 H 2.157244 2.774793 4.685829 5.576118 5.785862 21 H 2.078853 1.100779 2.426316 3.244443 3.158269 22 H 4.643637 4.001524 2.471450 1.087339 2.920823 23 H 3.815982 3.724919 2.545412 1.087318 3.911855 24 H 3.456777 3.177505 2.529891 1.088150 3.508457 25 H 5.294017 4.018047 2.455375 2.982566 1.087905 26 H 4.620281 3.190486 2.509562 3.394188 1.088593 27 H 5.020177 3.564242 2.522417 3.955229 1.082264 28 H 4.738107 4.077261 2.480634 3.276029 3.316226 29 H 4.106113 3.356051 2.500745 4.053009 3.354360 30 H 3.514469 3.354190 2.507834 3.345439 4.068887 31 H 5.276697 4.125296 4.702653 6.549588 4.356650 32 H 4.729214 3.472368 3.390182 5.273401 3.115055 33 H 4.955169 3.515667 3.736796 5.424378 2.899675 34 H 4.781939 4.077763 5.574496 7.057995 5.591542 35 H 4.222188 3.328943 4.729879 5.934613 4.601014 36 H 3.702472 3.435496 5.256205 6.406862 5.692244 37 H 4.403706 4.079599 5.270413 6.973711 5.904296 38 H 3.156661 3.425475 4.912771 6.306763 6.012164 39 H 3.507121 3.321147 4.155753 5.773044 5.177453 40 H 4.748492 6.226359 7.455473 7.186708 9.078904 41 H 4.758313 6.266686 7.153192 6.806717 8.941584 42 H 4.750529 6.261528 7.511586 7.573383 9.226405 11 12 13 14 15 11 C 0.000000 12 Si 3.979530 0.000000 13 C 4.054108 1.879764 0.000000 14 C 5.770286 1.889085 3.007397 0.000000 15 C 4.320296 1.886709 3.017694 3.125380 0.000000 16 C 7.279336 6.829882 8.606376 7.238435 6.431706 17 H 3.207422 4.586260 5.741611 5.803408 4.958692 18 H 5.375184 6.227236 7.710478 7.140832 6.140003 19 H 6.929664 5.106921 6.981057 5.073439 4.761326 20 H 5.486872 2.792535 4.665658 2.719976 2.993599 21 H 4.003183 2.439004 3.608649 2.962641 3.937076 22 H 3.568410 5.652767 5.873407 6.766761 6.823562 23 H 3.135262 5.547818 6.167491 6.815712 6.314103 24 H 3.993082 5.066249 5.812770 5.912791 6.233408 25 H 3.475556 4.884913 4.322397 5.993792 6.283039 26 H 4.046362 3.805966 3.423963 4.507588 5.511831 27 H 3.227099 3.722406 2.713347 4.924540 5.070887 28 H 1.088091 4.959497 4.773927 6.722166 5.355736 29 H 1.087418 3.626866 3.426444 5.492767 3.764622 30 H 1.088447 4.334217 4.764538 6.113609 4.327673 31 H 4.952264 2.435971 1.089314 3.171885 3.122801 32 H 3.371164 2.520050 1.085454 3.990497 3.270644 33 H 4.497853 2.513115 1.084674 3.190944 3.991657 34 H 6.416500 2.465876 3.115116 1.088677 3.327648 35 H 6.017263 2.489908 3.228592 1.088846 4.062796 36 H 6.296789 2.560131 4.003507 1.085865 3.411157 37 H 5.126812 2.467620 3.123435 3.338081 1.088291 38 H 4.903299 2.543354 4.002695 3.387692 1.084904 39 H 3.638157 2.488314 3.255320 4.063479 1.088519 40 H 7.991225 7.264470 9.083123 7.430791 7.050042 41 H 7.332008 7.444290 9.139459 8.032548 7.039178 42 H 7.670579 7.007252 8.792975 7.395358 6.341917 16 17 18 19 20 16 C 0.000000 17 H 4.555364 0.000000 18 H 2.619920 2.416799 0.000000 19 H 2.587104 4.842125 4.114906 0.000000 20 H 4.539127 4.272562 4.840462 2.423432 0.000000 21 H 6.099276 3.338991 5.112704 4.862499 2.914425 22 H 7.865911 3.509717 5.658774 7.835627 6.537567 23 H 6.462617 2.079054 4.077274 6.808649 5.928355 24 H 6.424605 2.571776 4.473209 6.356592 5.265473 25 H 9.294722 4.997342 7.393052 8.628853 6.740293 26 H 8.773193 5.003701 7.278794 7.705415 5.618953 27 H 9.260696 5.300705 7.667801 8.217702 6.088917 28 H 8.113743 3.854437 6.010083 7.943123 6.543216 29 H 7.725686 4.029466 6.078310 7.105425 5.500495 30 H 6.514621 2.697484 4.576434 6.435373 5.339102 31 H 9.172434 6.663063 8.496895 7.366052 5.069668 32 H 8.810246 5.605301 7.672495 7.433699 5.254258 33 H 9.160295 6.097858 8.178720 7.532368 5.152787 34 H 8.046715 6.759870 8.076010 5.760258 3.516173 35 H 7.769229 6.027424 7.510708 5.711834 3.399061 36 H 6.553165 5.800032 6.792801 4.242224 2.089167 37 H 7.324236 6.039663 7.195278 5.491668 3.743438 38 H 5.580840 4.890413 5.652418 3.827390 2.437940 39 H 6.542127 4.682658 5.944114 5.256208 3.729821 40 H 1.079483 5.123023 3.267272 2.718861 4.781345 41 H 1.077610 4.527406 2.239314 3.620086 5.379039 42 H 1.078985 5.238478 3.429192 2.531347 4.682710 21 22 23 24 25 21 H 0.000000 22 H 3.982946 0.000000 23 H 3.999259 1.739166 0.000000 24 H 2.952058 1.746842 1.760638 0.000000 25 H 4.019055 2.512690 3.835088 3.591243 0.000000 26 H 2.865279 3.327005 4.424802 3.573086 1.747981 27 H 3.761346 3.890869 4.760111 4.530245 1.745618 28 H 4.836180 3.450145 3.220427 4.311895 3.341461 29 H 4.296643 4.495808 4.195595 4.880862 3.874148 30 H 4.312268 4.003242 3.071269 4.159973 4.428831 31 H 4.501130 6.961915 7.216507 6.868981 5.339688 32 H 4.056790 5.608184 5.865075 5.804804 4.001247 33 H 3.607686 5.671848 6.256454 5.695657 3.867442 34 H 4.001336 7.680928 7.770253 6.936971 6.664361 35 H 2.827505 6.477241 6.770359 5.660413 5.607377 36 H 3.200226 7.169854 7.040534 6.084268 6.730327 37 H 4.780664 7.729293 7.325919 7.215872 6.925580 38 H 4.161095 7.223159 6.520365 6.410689 7.001121 39 H 4.298740 6.563867 5.948363 6.166543 6.085407 40 H 6.326153 8.212203 6.920895 6.649103 9.689070 41 H 6.604346 7.825735 6.300289 6.485055 9.456279 42 H 6.634424 8.647734 7.234710 7.261476 9.906851 26 27 28 29 30 26 H 0.000000 27 H 1.755439 0.000000 28 H 4.355746 3.408695 0.000000 29 H 4.262028 3.119972 1.751285 0.000000 30 H 4.916044 4.268539 1.752139 1.753356 0.000000 31 H 4.417131 3.666242 5.669672 4.188741 5.597556 32 H 3.560023 2.355583 3.973851 2.603490 4.158324 33 H 2.770626 2.309127 5.089939 4.029948 5.327803 34 H 5.195208 5.399095 7.351597 5.978223 6.796269 35 H 3.968467 4.683456 6.879106 5.840222 6.479031 36 H 5.255048 5.815595 7.299303 6.113257 6.481612 37 H 6.097217 5.530730 6.102381 4.411760 5.218736 38 H 6.184276 5.942627 5.973932 4.506640 4.704824 39 H 5.616913 4.928510 4.628511 3.004729 3.559906 40 H 9.053125 9.719497 8.827800 8.468514 7.304399 41 H 9.121801 9.558341 8.064889 7.870580 6.483934 42 H 9.346128 9.708733 8.550569 7.990804 6.874713 31 32 33 34 35 31 H 0.000000 32 H 1.747568 0.000000 33 H 1.748135 1.759515 0.000000 34 H 2.896207 4.145601 3.345536 0.000000 35 H 3.528578 4.238077 3.037158 1.748682 0.000000 36 H 4.166417 4.921931 4.244527 1.745652 1.751028 37 H 2.840372 3.442860 4.124774 3.175055 4.318145 38 H 4.117622 4.313058 4.904746 3.670046 4.389286 39 H 3.474482 3.137643 4.281501 4.313638 4.903081 40 H 9.653700 9.382558 9.550512 8.262052 7.871331 41 H 9.767835 9.235071 9.693565 8.873413 8.532701 42 H 9.250441 9.002983 9.438319 8.094198 8.046392 36 37 38 39 40 36 H 0.000000 37 H 3.704425 0.000000 38 H 3.320609 1.748883 0.000000 39 H 4.408714 1.749702 1.753382 0.000000 40 H 6.653949 7.922590 6.191516 7.281719 0.000000 41 H 7.426011 7.976259 6.257833 7.002663 1.765464 42 H 6.677109 7.136136 5.396589 6.464441 1.774999 41 42 41 H 0.000000 42 H 1.761250 0.000000 Interatomic angles: C1-C2-N3=121.5614 C2-N3-C4=119.2601 N3-C4-C5=121.39 C2-C1-C6=121.2902 C1-C6-C7=123.3918 C6-C7-Si8=117.4544 C7-Si8-C9=110.6825 C7-Si8-C10=109.4027 C9-Si8-C10=105.1686 C7-Si8-C11=109.9568 C9-Si8-C11=109.8746 C10-Si8-C11=111.6713 C6-C7-Si12=112.1538 Si8-C7-Si12=116.6944 C7-Si12-C13=114.0887 C7-Si12-C14=109.2652 C13-Si12-C14=105.8715 C7-Si12-C15=109.3774 C13-Si12-C15=106.4893 C14-Si12-C15=111.7348 C2-N3-C16=121.2168 C4-N3-C16=119.5118 C2-C1-H17=117.5473 C6-C1-H17=121.1559 C1-C2-H18=121.4419 N3-C2-H18=116.9955 N3-C4-H19=116.6953 C5-C4-H19=121.9134 C4-C5-H20=117.8221 C6-C7-H21=103.1874 Si8-C7-H21=102.3824 Si12-C7-H21=101.9686 Si8-C9-H22=108.4994 Si8-C9-H23=114.0207 H22-C9-H23=106.2111 Si8-C9-H24=112.7853 H22-C9-H24=106.8284 H23-C9-H24=108.0581 Si8-C10-H25=108.44 Si8-C10-H26=112.4168 H25-C10-H26=106.8574 Si8-C10-H27=113.7538 H25-C10-H27=107.0986 H26-C10-H27=107.9259 Si8-C11-H28=110.3982 Si8-C11-H29=111.9373 H28-C11-H29=107.2205 Si8-C11-H30=112.4178 H28-C11-H30=107.2228 H29-C11-H30=107.3791 Si12-C13-H31=107.2413 Si12-C13-H32=113.6795 H31-C13-H32=106.9437 Si12-C13-H33=113.1889 H31-C13-H33=107.0494 H32-C13-H33=108.3461 Si12-C14-H34=108.8168 Si12-C14-H35=110.5702 H34-C14-H35=106.8467 Si12-C14-H36=116.1256 H34-C14-H36=106.7903 H35-C14-H36=107.2548 Si12-C15-H37=109.12 Si12-C15-H38=115.0286 H37-C15-H38=107.1725 Si12-C15-H39=110.6297 H37-C15-H39=106.9874 H38-C15-H39=107.5567 N3-C16-H40=109.0417 N3-C16-H41=108.7992 H40-C16-H41=109.859 N3-C16-H42=108.9598 H40-C16-H42=110.6398 H41-C16-H42=109.5078 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.631574 1.206615 0.085871 2 6 0 -2.993712 1.192140 0.205817 3 7 0 -3.702471 0.072184 0.013575 4 6 0 -3.059931 -1.065671 -0.312107 5 6 0 -1.705325 -1.103776 -0.437657 6 6 0 -0.916418 0.043309 -0.222693 7 6 0 0.592677 0.024496 -0.475000 8 14 0 1.590446 1.631545 -0.048688 9 6 0 0.797945 3.151689 -0.870337 10 6 0 3.316677 1.512467 -0.793509 11 6 0 1.653520 1.872582 1.816789 12 14 0 1.407505 -1.681308 0.043093 13 6 0 3.249896 -1.574330 0.400398 14 6 0 1.227296 -2.914729 -1.376356 15 6 0 0.591191 -2.310599 1.623376 16 6 0 -5.193628 0.069469 0.127387 17 1 0 -1.133367 2.131148 0.250276 18 1 0 -3.541210 2.076670 0.450872 19 1 0 -3.667166 -1.931315 -0.472515 20 1 0 -1.257796 -2.029296 -0.714090 21 1 0 0.663290 -0.012915 -1.572874 22 1 0 1.589133 3.838896 -1.160293 23 1 0 0.133553 3.711994 -0.216960 24 1 0 0.249092 2.902848 -1.776377 25 1 0 3.712480 2.519384 -0.907513 26 1 0 3.311115 1.061409 -1.784241 27 1 0 4.018798 0.962044 -0.180846 28 1 0 2.205873 2.776902 2.063881 29 1 0 2.150852 1.044848 2.316783 30 1 0 0.662608 1.969917 2.256491 31 1 0 3.572800 -2.561268 0.729476 32 1 0 3.500188 -0.878381 1.194891 33 1 0 3.840477 -1.321503 -0.473564 34 1 0 1.730781 -3.840514 -1.103148 35 1 0 1.719132 -2.540746 -2.272916 36 1 0 0.211384 -3.180056 -1.653174 37 1 0 1.091996 -3.221778 1.944818 38 1 0 -0.465376 -2.540210 1.534151 39 1 0 0.702884 -1.585645 2.427640 40 1 0 -5.621357 -0.079566 -0.852471 41 1 0 -5.513216 1.018322 0.525865 42 1 0 -5.492646 -0.721770 0.797265 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5550966 0.3043124 0.2269898 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1418.2139009258 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65800406 A.U. after 10 cycles Convg = 0.4998D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000632541 0.008255508 -0.000501758 2 6 -0.000096935 0.000053794 -0.000061485 3 7 0.000568034 -0.000121581 0.000008579 4 6 -0.000096364 -0.000002430 0.000067480 5 6 -0.000058450 -0.000021625 -0.000189626 6 6 -0.000313338 -0.010393937 0.000753221 7 6 0.003679035 -0.001867459 0.000240982 8 14 -0.000119842 -0.000172086 0.000118428 9 6 0.000047499 -0.000009009 0.000007511 10 6 -0.000029205 0.000024284 -0.000012415 11 6 0.000066885 0.000003987 0.000045144 12 14 -0.002831236 0.003863707 -0.000360115 13 6 0.000008801 0.000151378 0.000014265 14 6 0.000118137 0.000098124 -0.000003552 15 6 -0.000015944 0.000023896 -0.000021369 16 6 -0.000300533 0.000065096 0.000000322 17 1 -0.000034434 -0.000068904 -0.000075612 18 1 -0.000028378 -0.000016232 0.000058101 19 1 -0.000024017 0.000007807 -0.000059916 20 1 0.000122147 -0.000048016 -0.000083298 21 1 0.000318404 0.000133346 -0.000125451 22 1 -0.000006165 -0.000022497 -0.000010255 23 1 0.000017845 0.000074864 0.000012120 24 1 -0.000001794 -0.000022061 -0.000036131 25 1 -0.000029053 0.000001669 0.000016957 26 1 -0.000006293 -0.000018009 0.000006799 27 1 -0.000056447 -0.000073381 0.000027810 28 1 0.000005996 0.000017099 -0.000006361 29 1 0.000084142 0.000059005 0.000002981 30 1 0.000007768 -0.000019016 0.000008919 31 1 -0.000006725 0.000020220 0.000009827 32 1 0.000016916 0.000010453 -0.000006788 33 1 0.000036828 -0.000010239 0.000022548 34 1 0.000022715 -0.000066311 -0.000074542 35 1 -0.000021730 -0.000012603 0.000036654 36 1 -0.000237866 -0.000035237 0.000260602 37 1 -0.000038957 0.000009770 -0.000026921 38 1 0.000021542 0.000073257 -0.000061823 39 1 -0.000132075 0.000059671 -0.000001161 40 1 0.000058935 0.000058778 -0.000021358 41 1 -0.000080861 -0.000023032 0.000038405 42 1 -0.000002448 -0.000042048 -0.000017718 ------------------------------------------------------------------- Cartesian Forces: Max 0.010393937 RMS 0.001317405 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000261( 1) 3 N 2 0.000024( 2) 1 -0.000618( 42) 4 C 3 0.000080( 3) 2 -0.000641( 43) 1 -0.000374( 82) 0 5 C 4 0.000275( 4) 3 0.000094( 44) 2 -0.000148( 83) 0 6 C 1 -0.000044( 5) 2 -0.000745( 45) 3 -0.000217( 84) 0 7 C 6 -0.000210( 6) 1 0.000079( 46) 2 -0.000034( 85) 0 8 Si 7 -0.000087( 7) 6 -0.001163( 47) 1 0.000312( 86) 0 9 C 8 -0.000062( 8) 7 -0.000035( 48) 6 0.000028( 87) 0 10 C 8 -0.000035( 9) 7 0.000423( 49) 6 0.000412( 88) 0 11 C 8 0.000003( 10) 7 -0.000714( 50) 6 0.000116( 89) 0 12 Si 7 -0.000286( 11) 6 -0.001079( 51) 1 -0.017780( 90) 0 13 C 12 0.000000( 12) 7 0.000470( 52) 6 0.000362( 91) 0 14 C 12 -0.000078( 13) 7 -0.001121( 53) 6 -0.000900( 92) 0 15 C 12 0.000061( 14) 7 -0.000035( 54) 6 -0.000940( 93) 0 16 C 3 0.000001( 15) 2 -0.000822( 55) 1 -0.000036( 94) 0 17 H 1 0.000066( 16) 2 0.000103( 56) 3 -0.000123( 95) 0 18 H 2 0.000055( 17) 1 0.000070( 57) 6 0.000028( 96) 0 19 H 4 -0.000054( 18) 3 0.000073( 58) 2 -0.000012( 97) 0 20 H 5 0.000147( 19) 4 0.000043( 59) 3 0.000080( 98) 0 21 H 7 -0.000027( 20) 6 0.000287( 60) 1 -0.000687( 99) 0 22 H 9 0.000019( 21) 8 0.000019( 61) 7 0.000028( 100) 0 23 H 9 0.000028( 22) 8 -0.000149( 62) 7 -0.000005( 101) 0 24 H 9 0.000001( 23) 8 0.000003( 63) 7 -0.000080( 102) 0 25 H 10 0.000019( 24) 8 -0.000058( 64) 7 0.000002( 103) 0 26 H 10 0.000010( 25) 8 -0.000013( 65) 7 0.000031( 104) 0 27 H 10 -0.000090( 26) 8 0.000052( 66) 7 -0.000047( 105) 0 28 H 11 -0.000001( 27) 8 0.000030( 67) 7 -0.000024( 106) 0 29 H 11 0.000091( 28) 8 -0.000017( 68) 7 -0.000090( 107) 0 30 H 11 0.000002( 29) 8 -0.000046( 69) 7 0.000003( 108) 0 31 H 13 0.000003( 30) 12 -0.000009( 70) 7 -0.000045( 109) 0 32 H 13 -0.000006( 31) 12 0.000022( 71) 7 0.000032( 110) 0 33 H 13 -0.000008( 32) 12 -0.000056( 72) 7 -0.000064( 111) 0 34 H 14 0.000018( 33) 12 0.000107( 73) 7 -0.000168( 112) 0 35 H 14 -0.000005( 34) 12 -0.000015( 74) 7 -0.000084( 113) 0 36 H 14 0.000175( 35) 12 -0.000544( 75) 7 0.000289( 114) 0 37 H 15 -0.000013( 36) 12 -0.000015( 76) 7 0.000090( 115) 0 38 H 15 -0.000063( 37) 12 0.000137( 77) 7 0.000063( 116) 0 39 H 15 0.000142( 38) 12 -0.000041( 78) 7 0.000038( 117) 0 40 H 16 -0.000039( 39) 3 -0.000021( 79) 2 0.000147( 118) 0 41 H 16 0.000085( 40) 3 0.000025( 80) 2 0.000066( 119) 0 42 H 16 -0.000039( 41) 3 -0.000010( 81) 2 -0.000046( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.017779835 RMS 0.001650087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 15 out of a maximum of 130 on scan point 6 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 11 12 13 14 15 Trust test= 9.50D-02 RLast= 1.01D-01 DXMaxT set to 7.07D-02 Eigenvalues --- -0.00107 0.00123 0.00174 0.00346 0.00439 Eigenvalues --- 0.00462 0.00712 0.01773 0.03190 0.03610 Eigenvalues --- 0.04123 0.05412 0.07533 0.07622 0.07750 Eigenvalues --- 0.07806 0.07857 0.08028 0.08090 0.08163 Eigenvalues --- 0.08190 0.08486 0.08542 0.08800 0.09218 Eigenvalues --- 0.09426 0.10370 0.12125 0.12327 0.15663 Eigenvalues --- 0.16730 0.17310 0.17779 0.18323 0.18443 Eigenvalues --- 0.18639 0.19145 0.19542 0.19827 0.20003 Eigenvalues --- 0.20360 0.20522 0.20866 0.21766 0.22186 Eigenvalues --- 0.23032 0.24255 0.24336 0.26041 0.28269 Eigenvalues --- 0.29764 0.30009 0.30174 0.30317 0.31084 Eigenvalues --- 0.31188 0.31415 0.31690 0.31935 0.32328 Eigenvalues --- 0.32482 0.32621 0.32850 0.33419 0.33634 Eigenvalues --- 0.33733 0.34035 0.34115 0.34380 0.34973 Eigenvalues --- 0.35113 0.35161 0.35803 0.36399 0.37345 Eigenvalues --- 0.37642 0.38283 0.38320 0.38348 0.38396 Eigenvalues --- 0.38414 0.38475 0.38511 0.38522 0.38561 Eigenvalues --- 0.38612 0.38751 0.38870 0.39059 0.39187 Eigenvalues --- 0.39292 0.39465 0.39503 0.39757 0.40312 Eigenvalues --- 0.40706 0.40929 0.41154 0.41247 0.41318 Eigenvalues --- 0.41621 0.43698 0.44564 0.44703 0.47258 Eigenvalues --- 0.48169 0.48457 0.49259 0.51830 0.56220 Eigenvalues --- 0.57980 0.59945 0.61786 0.73941 0.80529 Eigenvalues --- 0.83261 2.06881 3.46284 24.159471000.00000 RFO step: Lambda=-1.07242392D-03. Quartic linear search produced a step of -0.45616. Maximum step size ( 0.071) exceeded in Quadratic search. -- Step size scaled by 0.004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.58417 -0.00026 -0.00006 0.00005 -0.00001 2.58416 r2 2.53082 0.00002 0.00008 -0.00006 0.00002 2.53084 r3 2.54492 0.00008 -0.00003 0.00004 0.00001 2.54493 r4 2.57181 0.00027 0.00007 -0.00008 0.00000 2.57181 r5 2.64558 -0.00004 0.00010 -0.00001 0.00009 2.64567 r6 2.89158 -0.00021 -0.00018 0.00009 -0.00009 2.89149 r7 3.66426 -0.00009 0.00009 0.00005 0.00014 3.66440 r8 3.59247 -0.00006 0.00014 0.00013 0.00027 3.59274 r9 3.55992 -0.00004 -0.00012 0.00001 -0.00011 3.55981 r10 3.55654 0.00000 -0.00011 0.00009 -0.00001 3.55653 r11 3.70412 -0.00029 -0.00001 0.00018 0.00017 3.70429 r12 3.55224 0.00000 -0.00014 0.00012 -0.00002 3.55222 r13 3.56985 -0.00008 -0.00011 -0.00006 -0.00017 3.56968 r14 3.56536 0.00006 0.00006 -0.00015 -0.00009 3.56527 r15 2.82608 0.00000 -0.00001 -0.00003 -0.00003 2.82604 r16 2.00881 0.00007 0.00016 -0.00008 0.00007 2.00888 r17 2.01962 0.00005 0.00000 -0.00001 -0.00001 2.01961 r18 2.02104 -0.00005 0.00000 0.00001 0.00001 2.02105 r19 2.01172 0.00015 0.00000 -0.00003 -0.00003 2.01169 r20 2.08017 -0.00003 0.00012 -0.00007 0.00005 2.08022 r21 2.05477 0.00002 0.00006 -0.00010 -0.00005 2.05472 r22 2.05473 0.00003 -0.00002 0.00017 0.00015 2.05489 r23 2.05630 0.00000 -0.00002 -0.00004 -0.00007 2.05624 r24 2.05584 0.00002 0.00008 -0.00003 0.00005 2.05589 r25 2.05714 0.00001 -0.00004 0.00003 -0.00001 2.05713 r26 2.04518 -0.00009 -0.00002 -0.00003 -0.00004 2.04514 r27 2.05619 0.00000 -0.00001 0.00002 0.00001 2.05620 r28 2.05492 0.00009 -0.00001 -0.00004 -0.00005 2.05488 r29 2.05687 0.00000 0.00003 -0.00001 0.00002 2.05689 r30 2.05851 0.00000 0.00000 -0.00001 0.00000 2.05850 r31 2.05121 -0.00001 0.00005 -0.00008 -0.00003 2.05118 r32 2.04974 -0.00001 -0.00004 0.00005 0.00001 2.04974 r33 2.05730 0.00002 -0.00001 0.00004 0.00003 2.05733 r34 2.05762 -0.00001 0.00000 -0.00001 0.00000 2.05762 r35 2.05199 0.00018 0.00008 -0.00013 -0.00005 2.05194 r36 2.05657 -0.00001 0.00002 -0.00001 0.00001 2.05658 r37 2.05017 -0.00006 -0.00001 0.00003 0.00002 2.05020 r38 2.05700 0.00014 -0.00003 0.00000 -0.00003 2.05697 r39 2.03993 -0.00004 -0.00006 -0.00010 -0.00016 2.03977 r40 2.03639 0.00008 0.00000 -0.00001 -0.00001 2.03638 r41 2.03899 -0.00004 0.00006 0.00012 0.00018 2.03916 a1 2.12165 -0.00062 -0.00006 0.00008 0.00001 2.12166 a2 2.08148 -0.00064 0.00002 -0.00002 0.00000 2.08148 a3 2.11866 0.00009 0.00005 -0.00006 0.00000 2.11865 a4 2.11691 -0.00074 -0.00003 0.00000 -0.00003 2.11688 a5 2.15359 0.00008 -0.00074 0.00060 -0.00015 2.15345 a6 2.04997 -0.00116 -0.00194 0.00095 -0.00098 2.04898 a7 1.93177 -0.00004 0.00039 -0.00104 -0.00066 1.93112 a8 1.90944 0.00042 0.00060 -0.00025 0.00036 1.90980 a9 1.91911 -0.00071 -0.00012 0.00040 0.00028 1.91939 a10 1.95745 -0.00108 0.00014 0.00017 0.00031 1.95776 a11 1.99122 0.00047 0.00003 -0.00012 -0.00009 1.99114 a12 1.90704 -0.00112 -0.00010 0.00067 0.00057 1.90760 a13 1.90900 -0.00003 0.00052 -0.00044 0.00008 1.90908 a14 2.11563 -0.00082 -0.00004 0.00023 0.00019 2.11582 a15 2.05159 0.00010 0.00015 -0.00015 0.00000 2.05158 a16 2.11956 0.00007 0.00004 -0.00006 -0.00002 2.11954 a17 2.03672 0.00007 -0.00001 -0.00002 -0.00002 2.03669 a18 2.05638 0.00004 0.00003 0.00004 0.00006 2.05645 a19 1.80096 0.00029 0.00015 -0.00003 0.00012 1.80108 a20 1.89367 0.00002 -0.00053 0.00101 0.00047 1.89415 a21 1.99004 -0.00015 0.00022 -0.00150 -0.00128 1.98876 a22 1.96848 0.00000 0.00007 0.00048 0.00055 1.96903 a23 1.89264 -0.00006 -0.00055 0.00034 -0.00021 1.89242 a24 1.96204 -0.00001 -0.00027 -0.00028 -0.00055 1.96149 a25 1.98538 0.00005 0.00071 -0.00002 0.00069 1.98607 a26 1.92681 0.00003 0.00006 -0.00020 -0.00014 1.92667 a27 1.95367 -0.00002 -0.00002 0.00028 0.00026 1.95393 a28 1.96206 -0.00005 -0.00019 0.00006 -0.00013 1.96193 a29 1.87171 -0.00001 0.00003 -0.00012 -0.00009 1.87162 a30 1.98408 0.00002 -0.00031 0.00047 0.00015 1.98423 a31 1.97552 -0.00006 0.00027 -0.00031 -0.00004 1.97548 a32 1.89921 0.00011 -0.00011 -0.00060 -0.00071 1.89850 a33 1.92981 -0.00001 0.00055 -0.00024 0.00031 1.93013 a34 2.02677 -0.00054 -0.00089 0.00120 0.00032 2.02709 a35 1.90450 -0.00001 -0.00005 0.00011 0.00006 1.90457 a36 2.00763 0.00014 0.00012 -0.00034 -0.00022 2.00741 a37 1.93085 -0.00004 0.00007 0.00000 0.00007 1.93092 a38 1.90314 -0.00002 -0.00010 -0.00014 -0.00024 1.90290 a39 1.89890 0.00003 0.00000 -0.00002 -0.00002 1.89889 a40 1.90171 -0.00001 0.00010 0.00017 0.00027 1.90198 d1 -0.00584 -0.00037 -0.00012 0.00018 0.00006 -0.00578 d2 0.01077 -0.00015 0.00040 -0.00038 0.00001 0.01078 d3 -0.01822 -0.00022 -0.00097 0.00066 -0.00032 -0.01854 d4 3.05594 -0.00003 -0.00076 0.00065 -0.00011 3.05582 d6 5.37779 0.00003 0.00367 -0.00177 0.00191 5.37970 d7 3.36306 0.00041 0.00423 -0.00208 0.00215 3.36522 d8 1.21657 0.00012 0.00409 -0.00245 0.00164 1.21820 d10 3.53578 0.00036 -0.00601 0.00571 -0.00030 3.53548 d11 1.47161 -0.00090 -0.00688 0.00676 -0.00012 1.47149 d12 5.61503 -0.00094 -0.00621 0.00647 0.00026 5.61529 d13 3.15716 -0.00004 -0.00187 -0.00343 -0.00531 3.15185 d14 3.13937 -0.00012 0.00004 -0.00052 -0.00048 3.13889 d15 3.13079 0.00003 -0.00073 0.00057 -0.00016 3.13064 d16 3.15936 -0.00001 0.00051 -0.00021 0.00030 3.15966 d17 3.16012 0.00008 0.00081 0.00008 0.00090 3.16101 d18 4.52019 -0.00069 -0.00001 0.00012 0.00011 4.52031 d19 3.75095 0.00003 0.00902 0.00107 0.01009 3.76105 d20 1.68927 -0.00001 0.00885 0.00140 0.01025 1.69952 d21 5.81293 -0.00008 0.00825 0.00235 0.01060 5.82353 d22 2.74746 0.00000 0.00428 0.00233 0.00661 2.75407 d23 0.68939 0.00003 0.00486 0.00226 0.00712 0.69651 d24 4.82503 -0.00005 0.00433 0.00260 0.00692 4.83195 d25 3.14885 -0.00002 0.00065 0.00167 0.00233 3.15117 d26 1.06564 -0.00009 0.00062 0.00166 0.00228 1.06792 d27 5.23762 0.00000 0.00064 0.00148 0.00212 5.23974 d28 3.08628 -0.00005 0.00202 -0.00240 -0.00038 3.08590 d29 1.02699 0.00003 0.00217 -0.00261 -0.00044 1.02656 d30 5.14287 -0.00006 0.00216 -0.00271 -0.00056 5.14231 d31 3.08662 -0.00017 0.00072 -0.00093 -0.00021 3.08641 d32 1.04355 -0.00008 0.00039 -0.00041 -0.00002 1.04353 d33 5.18915 0.00029 -0.00004 -0.00090 -0.00094 5.18821 d34 3.20868 0.00009 -0.00297 -0.00319 -0.00617 3.20251 d35 1.10649 0.00006 -0.00287 -0.00320 -0.00607 1.10042 d36 5.25851 0.00004 -0.00297 -0.00302 -0.00599 5.25252 d37 1.93287 0.00015 0.02290 0.03962 0.06251 1.99539 d38 6.12499 0.00007 0.02348 0.04067 0.06415 6.18914 d39 4.04218 -0.00005 0.02288 0.03970 0.06258 4.10477 d5 6.46993 0.00031 -0.00155 0.00069 -0.00086 6.46907 d9 2.61799 -0.01778 0.00000 0.00000 0.00000 2.61799 Item Value Threshold Converged? Maximum Force 0.001163 0.002500 YES RMS Force 0.000299 0.001667 YES Maximum Displacement 0.064148 0.010000 NO RMS Displacement 0.010237 0.006667 NO Predicted change in Energy=-5.777213D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.367478( 1) 3 3 N 2 1.339261( 2) 1 121.562( 42) 4 4 C 3 1.346720( 3) 2 119.260( 43) 1 -0.331( 82) 0 5 5 C 4 1.360943( 4) 3 121.390( 44) 2 0.618( 83) 0 6 6 C 1 1.400029( 5) 2 121.288( 45) 3 -1.062( 84) 0 7 7 C 6 1.530110( 6) 1 123.383( 46) 2 175.086( 85) 0 8 8 Si 7 1.939118( 7) 6 117.398( 47) 1 370.651( 86) 0 9 9 C 8 1.901196( 8) 7 110.645( 48) 6 308.234( 87) 0 10 10 C 8 1.883771( 9) 7 109.423( 49) 6 192.813( 88) 0 11 11 C 8 1.882037( 10) 7 109.973( 50) 6 69.798( 89) 0 12 12 Si 7 1.960227( 11) 6 112.172( 51) 1 150.000( 90) 0 13 13 C 12 1.879752( 12) 7 114.084( 52) 6 202.568( 91) 0 14 14 C 12 1.888993( 13) 7 109.298( 53) 6 84.310( 92) 0 15 15 C 12 1.886660( 14) 7 109.382( 54) 6 321.732( 93) 0 16 16 C 3 1.495478( 15) 2 121.228( 55) 1 180.588( 94) 0 17 17 H 1 1.063055( 16) 2 117.547( 56) 3 179.845( 95) 0 18 18 H 2 1.068731( 17) 1 121.441( 57) 6 179.372( 96) 0 19 19 H 4 1.069494( 18) 3 116.694( 58) 2 181.035( 97) 0 20 20 H 5 1.064543( 19) 4 117.826( 59) 3 181.113( 98) 0 21 21 H 7 1.100805( 20) 6 103.194( 60) 1 258.995( 99) 0 22 22 H 9 1.087313( 21) 8 108.527( 61) 7 215.492(100) 0 23 23 H 9 1.087398( 22) 8 113.948( 62) 7 97.375(101) 0 24 24 H 9 1.088115( 23) 8 112.817( 63) 7 333.664(102) 0 25 25 H 10 1.087933( 24) 8 108.428( 64) 7 157.797(103) 0 26 26 H 10 1.088586( 25) 8 112.385( 65) 7 39.907(104) 0 27 27 H 10 1.082242( 26) 8 113.793( 66) 7 276.850(105) 0 28 28 H 11 1.088096( 27) 8 110.390( 67) 7 180.549(106) 0 29 29 H 11 1.087393( 28) 8 111.952( 68) 7 61.187(107) 0 30 30 H 11 1.088457( 29) 8 112.410( 69) 7 300.215(108) 0 31 31 H 13 1.089313( 30) 12 107.236( 70) 7 176.809(109) 0 32 32 H 13 1.085439( 31) 12 113.688( 71) 7 58.817(110) 0 33 33 H 13 1.084677( 32) 12 113.187( 72) 7 294.633(111) 0 34 34 H 14 1.088694( 33) 12 108.776( 73) 7 176.838(112) 0 35 35 H 14 1.088843( 34) 12 110.588( 74) 7 59.790(113) 0 36 36 H 14 1.085839( 35) 12 116.144( 75) 7 297.263(114) 0 37 37 H 15 1.088295( 36) 12 109.124( 76) 7 183.491(115) 0 38 38 H 15 1.084917( 37) 12 115.016( 77) 7 63.050(116) 0 39 39 H 15 1.088502( 38) 12 110.634( 78) 7 300.947(117) 0 40 40 H 16 1.079398( 39) 3 109.028( 79) 2 114.327(118) 0 41 41 H 16 1.077605( 40) 3 108.798( 80) 2 354.612(119) 0 42 42 H 16 1.079079( 41) 3 108.975( 81) 2 235.186(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.367478 3 7 0 1.141148 0.000000 2.068479 4 6 0 2.316973 -0.006786 1.411940 5 6 0 2.369564 -0.001111 0.052025 6 6 0 1.196211 0.022180 -0.727095 7 6 0 1.256611 -0.086167 -2.252169 8 14 0 -0.415470 0.056296 -3.223781 9 6 0 -1.705622 -1.148652 -2.517981 10 6 0 -0.152627 -0.491969 -5.006731 11 6 0 -1.066710 1.819442 -3.127524 12 14 0 2.796410 0.868035 -3.001175 13 6 0 2.594921 1.352001 -4.806347 14 6 0 4.317137 -0.250500 -2.933616 15 6 0 3.066280 2.470794 -2.043146 16 6 0 1.132457 -0.013117 3.563874 17 1 0 -0.942533 -0.002547 -0.491639 18 1 0 -0.911795 -0.006914 1.924945 19 1 0 3.202155 -0.023774 2.011925 20 1 0 3.329153 -0.025272 -0.408254 21 1 0 1.536788 -1.137651 -2.418461 22 1 0 -2.313253 -1.523525 -3.338045 23 1 0 -2.395808 -0.692656 -1.812187 24 1 0 -1.255480 -2.015179 -2.037879 25 1 0 -1.114469 -0.786000 -5.421464 26 1 0 0.501704 -1.358711 -5.081750 27 1 0 0.246625 0.283359 -5.647599 28 1 0 -2.010255 1.904813 -3.662675 29 1 0 -0.377650 2.532251 -3.574206 30 1 0 -1.247145 2.139807 -2.103048 31 1 0 3.480468 1.919880 -5.089050 32 1 0 1.736908 1.989893 -4.993660 33 1 0 2.538074 0.498650 -5.473495 34 1 0 5.153119 0.265987 -3.402265 35 1 0 4.148174 -1.161395 -3.505717 36 1 0 4.648286 -0.548474 -1.943365 37 1 0 3.882323 3.026656 -2.500834 38 1 0 3.314488 2.342432 -0.994833 39 1 0 2.181731 3.102935 -2.096142 40 1 0 1.555751 -0.943733 3.910105 41 1 0 0.114340 0.074226 3.905987 42 1 0 1.708489 0.824649 3.925466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367478 0.000000 3 N 2.362377 1.339261 0.000000 4 C 2.713298 2.317410 1.346720 0.000000 5 C 2.370136 2.710213 2.361163 1.360943 0.000000 6 C 1.400029 2.412188 2.796204 2.415041 1.408663 7 C 2.580458 3.832538 4.323049 3.815281 2.560315 8 Si 3.250930 4.610363 5.516723 5.381462 4.300072 9 C 3.250966 4.396060 5.518978 5.738416 4.952669 10 C 5.033158 6.394988 7.209333 6.894466 5.673923 11 C 3.772220 4.965207 5.931564 5.949046 5.023139 12 Si 4.192904 5.259137 5.403218 4.524462 3.203068 13 C 5.626944 6.832104 7.155738 6.371080 5.048315 14 C 5.225565 6.099167 5.930482 4.789981 3.573415 15 C 4.436366 5.209535 5.168792 4.317115 3.314434 16 C 3.739495 2.471191 1.495478 2.456408 3.723394 17 H 1.063055 2.084393 3.300900 3.774655 3.356421 18 H 2.129983 1.068731 2.057966 3.269268 3.778251 19 H 3.781825 3.266447 2.061920 1.069494 2.129537 20 H 3.354187 3.773211 3.304877 2.082776 1.064543 21 H 3.083006 4.241380 4.645795 4.069339 2.844037 22 H 4.337604 5.460240 6.594279 6.804546 5.978219 23 H 3.082806 4.041033 5.296169 5.751150 5.163555 24 H 3.128918 4.151341 5.164005 5.356988 4.643826 25 H 5.590358 6.924563 7.861605 7.686181 6.535566 26 H 5.284125 6.609867 7.306213 6.876839 5.629176 27 H 5.660079 7.025129 7.772922 7.362583 6.088802 28 H 4.591800 5.742115 6.812179 6.937640 6.050981 29 H 4.396574 5.565533 6.368589 6.210423 5.207174 30 H 3.249147 4.263648 5.261592 5.446645 4.723183 31 H 6.457401 7.581976 7.771009 6.879581 5.599551 32 H 5.649174 6.887714 7.361278 6.734606 5.461071 33 H 6.053893 7.313644 7.686444 6.907501 5.550633 34 H 6.180679 7.026794 6.789381 5.594166 4.444281 35 H 5.553939 6.504170 6.439154 5.373060 4.143338 36 H 5.067943 5.733155 5.356839 4.121470 3.077947 37 H 5.521526 6.260744 6.128075 5.192484 4.239446 38 H 4.178817 4.696098 4.426542 3.508051 2.735140 39 H 4.333816 5.136615 5.296705 4.689914 3.779551 40 H 4.312762 3.126650 2.110477 2.774555 4.054085 41 H 3.908365 2.542166 2.106249 3.328427 4.465953 42 H 4.359846 3.184694 2.109578 2.716495 4.015276 6 7 8 9 10 6 C 0.000000 7 C 1.530110 0.000000 8 Si 2.971887 1.939118 0.000000 9 C 3.605379 3.158220 1.901196 0.000000 10 C 4.516524 3.120615 1.883771 3.006144 0.000000 11 C 3.756729 3.129762 1.882037 3.096665 3.116022 12 Si 2.906466 1.960227 3.320338 4.956692 3.816894 13 C 4.512772 3.222301 3.639480 5.475815 3.315026 14 C 3.831876 3.139777 4.751409 6.103529 4.933042 15 C 3.350352 3.139529 4.398440 6.008070 5.284142 16 C 4.291588 5.817827 6.962266 6.806842 8.679631 17 H 2.151808 2.818278 2.783138 2.449883 4.609722 18 H 3.387898 4.707074 5.172979 4.655461 6.989974 19 H 3.395314 4.687380 6.364451 6.772863 7.793285 20 H 2.157164 2.774737 4.685728 5.573320 5.786760 21 H 2.078923 1.100805 2.425976 3.243956 3.157557 22 H 4.639245 3.998632 2.471937 1.087313 2.918378 23 H 3.819819 3.728482 2.544655 1.087398 3.908612 24 H 3.446705 3.174525 2.530413 1.088115 3.514333 25 H 5.294288 4.019479 2.455173 2.985161 1.087933 26 H 4.620845 3.193083 2.509084 3.389590 1.088586 27 H 5.018096 3.561680 2.522860 3.956821 1.082242 28 H 4.737442 4.077492 2.480521 3.275176 3.316901 29 H 4.108957 3.357782 2.500915 4.053167 3.353903 30 H 3.513911 3.353504 2.507736 3.346092 4.068856 31 H 5.276907 4.125246 4.704307 6.551475 4.361556 32 H 4.729463 3.472244 3.391755 5.275459 3.119319 33 H 4.955394 3.515835 3.739025 5.427487 2.905007 34 H 4.782583 4.077929 5.575393 7.058717 5.594618 35 H 4.223231 3.329961 4.731713 5.936558 4.604136 36 H 3.704292 3.436938 5.258025 6.408006 5.695275 37 H 4.403206 4.079934 5.274154 6.975573 5.911096 38 H 3.153150 3.422550 4.909909 6.301520 6.012490 39 H 3.512348 3.324238 4.159210 5.776284 5.181128 40 H 4.750356 6.228847 7.468473 7.211022 9.090248 41 H 4.758005 6.265254 7.149448 6.787862 8.934674 42 H 4.748969 6.260747 7.497552 7.554342 9.218534 11 12 13 14 15 11 C 0.000000 12 Si 3.980557 0.000000 13 C 4.055181 1.879752 0.000000 14 C 5.771315 1.888993 3.006852 0.000000 15 C 4.322237 1.886660 3.018139 3.124584 0.000000 16 C 7.278008 6.829717 8.605983 7.239884 6.430253 17 H 3.206704 4.586434 5.741523 5.804211 4.959352 18 H 5.374664 6.227598 7.710642 7.141896 6.140835 19 H 6.930699 5.107947 6.982143 5.074738 4.762870 20 H 5.488261 2.793752 4.666819 2.721084 2.995383 21 H 4.003170 2.439053 3.608325 2.963573 3.937142 22 H 3.574020 5.651699 5.874924 6.763596 6.824275 23 H 3.131653 5.550548 6.168711 6.820319 6.316262 24 H 3.990900 5.065439 5.816176 5.913587 6.229092 25 H 3.471710 4.887597 4.325388 5.998207 6.284775 26 H 4.047170 3.814821 3.435893 4.516651 5.520441 27 H 3.230354 3.721130 2.713705 4.921359 5.072220 28 H 1.088096 4.961504 4.777157 6.724046 5.358583 29 H 1.087393 3.629413 3.427439 5.495005 3.769426 30 H 1.088457 4.332940 4.763395 6.112663 4.326519 31 H 4.953232 2.435885 1.089313 3.171192 3.122914 32 H 3.372209 2.520140 1.085439 3.990078 3.271701 33 H 4.499171 2.513076 1.084677 3.190184 3.991948 34 H 6.416773 2.465241 3.113720 1.088694 3.326151 35 H 6.018591 2.490064 3.228219 1.088843 4.062316 36 H 6.298447 2.560255 4.003096 1.085839 3.410085 37 H 5.132546 2.467629 3.126862 3.334083 1.088295 38 H 4.900692 2.543160 4.003295 3.389319 1.084917 39 H 3.641905 2.488312 3.252954 4.062863 1.088502 40 H 8.002540 7.251726 9.073412 7.412311 7.027225 41 H 7.342406 7.452015 9.148266 8.034248 7.060430 42 H 7.644344 7.011690 8.792521 7.416737 6.338589 16 17 18 19 20 16 C 0.000000 17 H 4.555533 0.000000 18 H 2.620132 2.416783 0.000000 19 H 2.586950 4.842182 4.114904 0.000000 20 H 4.539099 4.272561 4.840433 2.423509 0.000000 21 H 6.100524 3.338883 5.112661 4.862354 2.913914 22 H 7.860708 3.506319 5.653605 7.828867 6.531859 23 H 6.466256 2.081371 4.079056 6.812373 5.932252 24 H 6.410158 2.557241 4.455919 6.343273 5.256831 25 H 9.294208 4.994650 7.390383 8.629571 6.742162 26 H 8.772416 4.999412 7.274551 7.706796 5.622641 27 H 9.258717 5.299034 7.666135 8.215704 6.086705 28 H 8.110370 3.851431 6.006897 7.942906 6.544140 29 H 7.727321 4.030695 6.080569 7.110072 5.504958 30 H 6.512418 2.697982 4.576636 6.435088 5.338764 31 H 9.171844 6.662946 8.497096 7.367435 5.071131 32 H 8.809586 5.605124 7.672676 7.435054 5.255672 33 H 9.160333 6.097927 8.178881 7.532957 5.153345 34 H 8.048025 6.760239 8.076931 5.762262 3.517923 35 H 7.771243 6.028507 7.511871 5.712574 3.399390 36 H 6.555710 5.801965 6.794969 4.243927 2.090554 37 H 7.320018 6.040875 7.195389 5.489330 3.741544 38 H 5.575991 4.886140 5.648539 3.827812 2.439327 39 H 6.545726 4.688227 5.950647 5.262488 3.735134 40 H 1.079398 5.148068 3.302616 2.675829 4.757810 41 H 1.077605 4.523494 2.232502 3.623766 5.381227 42 H 1.079079 5.217565 3.399922 2.571478 4.704258 21 22 23 24 25 21 H 0.000000 22 H 3.977103 0.000000 23 H 4.003861 1.739368 0.000000 24 H 2.951552 1.746722 1.760782 0.000000 25 H 4.021299 2.514292 3.831112 3.602695 0.000000 26 H 2.865898 3.315367 4.419191 3.575443 1.747976 27 H 3.756477 3.892538 4.758723 4.535381 1.745635 28 H 4.835925 3.456978 3.212445 4.309987 3.337101 29 H 4.297557 4.500183 4.192576 4.879549 3.868598 30 H 4.311786 4.010212 3.070321 4.155505 4.426040 31 H 4.500937 6.963495 7.217604 6.871939 5.342820 32 H 4.056258 5.611504 5.864911 5.807894 4.002367 33 H 3.607393 5.673157 6.258400 5.702091 3.872221 34 H 4.001989 7.678098 7.773908 6.937969 6.668320 35 H 2.828786 6.473739 6.775800 5.664184 5.613058 36 H 3.202228 7.166511 7.046790 6.083963 6.735200 37 H 4.780143 7.732414 7.329560 7.213282 6.930681 38 H 4.159076 7.218569 6.518229 6.400104 6.999843 39 H 4.301443 6.568968 5.953235 6.165461 6.086584 40 H 6.331565 8.236566 6.958627 6.665548 9.707375 41 H 6.594745 7.805255 6.291778 6.447601 9.447291 42 H 6.642704 8.628262 7.215825 7.239559 9.895876 26 27 28 29 30 26 H 0.000000 27 H 1.755461 0.000000 28 H 4.355950 3.415047 0.000000 29 H 4.264450 3.121890 1.751258 0.000000 30 H 4.916377 4.271018 1.752140 1.753379 0.000000 31 H 4.429701 3.667141 5.672990 4.189848 5.595972 32 H 3.570243 2.358143 3.977436 2.603913 4.157245 33 H 2.783892 2.308116 5.093492 4.030419 5.327399 34 H 5.205379 5.395879 7.353060 5.979542 6.794302 35 H 3.977380 4.679429 6.881317 5.842157 6.478803 36 H 5.263086 5.812737 7.301425 6.116415 6.481393 37 H 6.109104 5.535893 6.109900 4.420852 5.220744 38 H 6.189758 5.941364 5.971749 4.507891 4.698691 39 H 5.625178 4.930263 4.632739 3.010114 3.561580 40 H 9.062928 9.724674 8.841811 8.475577 7.315904 41 H 9.109488 9.556791 8.071531 7.889057 6.498367 42 H 9.346299 9.699155 8.519137 7.969501 6.841666 31 32 33 34 35 31 H 0.000000 32 H 1.747570 0.000000 33 H 1.748085 1.759520 0.000000 34 H 2.894541 4.144260 3.344038 0.000000 35 H 3.528036 4.237782 3.036499 1.748724 0.000000 36 H 4.165562 4.921760 4.243970 1.745449 1.751208 37 H 2.843466 3.448458 4.127291 3.169983 4.315118 38 H 4.119310 4.313196 4.905177 3.672590 4.390488 39 H 3.470423 3.135657 4.279696 4.310845 4.902889 40 H 9.637926 9.376354 9.544495 8.238643 7.858909 41 H 9.779977 9.246958 9.696871 8.878999 8.528303 42 H 9.252077 8.994966 9.441130 8.116231 8.069629 36 37 38 39 40 36 H 0.000000 37 H 3.698517 0.000000 38 H 3.322058 1.748896 0.000000 39 H 4.409084 1.749745 1.753392 0.000000 40 H 6.631976 7.891582 6.160394 7.269276 0.000000 41 H 7.426934 7.997618 6.277241 7.033686 1.764631 42 H 6.706045 7.132441 5.393722 6.455564 1.775032 41 42 41 H 0.000000 42 H 1.762052 0.000000 Interatomic angles: C1-C2-N3=121.5621 C2-N3-C4=119.26 N3-C4-C5=121.3899 C2-C1-C6=121.2882 C1-C6-C7=123.3835 C6-C7-Si8=117.398 C7-Si8-C9=110.6448 C7-Si8-C10=109.4232 C9-Si8-C10=105.1647 C7-Si8-C11=109.973 C9-Si8-C11=109.8735 C10-Si8-C11=111.6756 C6-C7-Si12=112.1717 Si8-C7-Si12=116.7519 C7-Si12-C13=114.0837 C7-Si12-C14=109.2977 C13-Si12-C14=105.8482 C7-Si12-C15=109.382 C13-Si12-C15=106.5144 C14-Si12-C15=111.698 C2-N3-C16=121.2278 C4-N3-C16=119.5059 C2-C1-H17=117.5471 C6-C1-H17=121.1583 C1-C2-H18=121.4407 N3-C2-H18=116.9959 N3-C4-H19=116.6939 C5-C4-H19=121.9148 C4-C5-H20=117.8258 C6-C7-H21=103.1941 Si8-C7-H21=102.3542 Si12-C7-H21=101.9653 Si8-C9-H22=108.5266 Si8-C9-H23=113.9476 H22-C9-H23=106.225 Si8-C9-H24=112.8169 H22-C9-H24=106.8221 H23-C9-H24=108.0676 Si8-C10-H25=108.4279 Si8-C10-H26=112.3851 H25-C10-H26=106.8556 Si8-C10-H27=113.7934 H25-C10-H27=107.0996 H26-C10-H27=107.9301 Si8-C11-H28=110.39 Si8-C11-H29=111.9519 H28-C11-H29=107.2195 Si8-C11-H30=112.4103 H28-C11-H30=107.2218 H29-C11-H30=107.3821 Si12-C13-H31=107.236 Si12-C13-H32=113.6882 H31-C13-H32=106.9451 Si12-C13-H33=113.1865 H31-C13-H33=107.0448 H32-C13-H33=108.3474 Si12-C14-H34=108.7759 Si12-C14-H35=110.588 H34-C14-H35=106.8494 Si12-C14-H36=116.1437 H34-C14-H36=106.7731 H35-C14-H36=107.2727 Si12-C15-H37=109.1237 Si12-C15-H38=115.0161 H37-C15-H38=107.1725 Si12-C15-H39=110.6337 H37-C15-H39=106.9922 H38-C15-H39=107.5579 N3-C16-H40=109.0279 N3-C16-H41=108.7983 H40-C16-H41=109.7888 N3-C16-H42=108.9754 H40-C16-H42=110.6422 H41-C16-H42=109.5749 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.631171 1.205847 0.085488 2 6 0 -2.993362 1.191256 0.204739 3 7 0 -3.701999 0.071374 0.011560 4 6 0 -3.059255 -1.066315 -0.314320 5 6 0 -1.704580 -1.104335 -0.439121 6 6 0 -0.915796 0.042585 -0.222963 7 6 0 0.593365 0.024117 -0.474616 8 14 0 1.588831 1.632705 -0.048392 9 6 0 0.792164 3.151270 -0.869264 10 6 0 3.314593 1.517652 -0.794785 11 6 0 1.652926 1.873714 1.817048 12 14 0 1.408895 -1.681482 0.043392 13 6 0 3.251206 -1.573628 0.400778 14 6 0 1.230063 -2.915432 -1.375651 15 6 0 0.592182 -2.311844 1.622984 16 6 0 -5.192680 0.066814 0.131168 17 1 0 -1.133108 2.130450 0.250189 18 1 0 -3.541009 2.075674 0.449837 19 1 0 -3.666431 -1.931815 -0.475759 20 1 0 -1.256893 -2.029458 -0.716567 21 1 0 0.664588 -0.012975 -1.572489 22 1 0 1.581808 3.835860 -1.169345 23 1 0 0.135206 3.714951 -0.211158 24 1 0 0.234114 2.900393 -1.769061 25 1 0 3.710750 2.525195 -0.902088 26 1 0 3.307646 1.073699 -1.788705 27 1 0 4.017116 0.962565 -0.186848 28 1 0 2.202025 2.780182 2.063544 29 1 0 2.153922 1.047977 2.316632 30 1 0 0.662044 1.967301 2.257654 31 1 0 3.574411 -2.560365 0.730156 32 1 0 3.501318 -0.877342 1.195012 33 1 0 3.841719 -1.320982 -0.473288 34 1 0 1.734452 -3.840419 -1.101343 35 1 0 1.721884 -2.541689 -2.272316 36 1 0 0.214599 -3.182421 -1.652411 37 1 0 1.089275 -3.226284 1.940923 38 1 0 -0.465545 -2.536388 1.534455 39 1 0 0.708235 -1.589842 2.429261 40 1 0 -5.622734 -0.142186 -0.836548 41 1 0 -5.516605 1.036175 0.472698 42 1 0 -5.484888 -0.685207 0.847752 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5547963 0.3044020 0.2269913 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1418.1767122622 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65801017 A.U. after 10 cycles Convg = 0.5851D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000596893 0.008320547 -0.000544364 2 6 -0.000054270 0.000045081 -0.000033897 3 7 0.000352964 -0.000083420 -0.000004017 4 6 -0.000057483 -0.000010593 0.000053614 5 6 -0.000035101 -0.000044127 -0.000140877 6 6 -0.000394269 -0.010454310 0.000782653 7 6 0.003637843 -0.001886755 0.000208105 8 14 -0.000067976 -0.000186329 0.000036252 9 6 0.000033645 -0.000014522 -0.000014202 10 6 -0.000000339 0.000069563 0.000000774 11 6 0.000048263 -0.000011443 0.000064184 12 14 -0.002894090 0.003853262 -0.000334329 13 6 -0.000008477 0.000166058 0.000023386 14 6 0.000140717 0.000101277 -0.000010907 15 6 -0.000017915 0.000025294 -0.000018643 16 6 -0.000183969 0.000044376 0.000001743 17 1 0.000009202 -0.000051288 -0.000025269 18 1 -0.000016206 -0.000020375 0.000037555 19 1 -0.000014442 0.000013281 -0.000037131 20 1 0.000157038 -0.000014868 -0.000100094 21 1 0.000337917 0.000142265 -0.000105807 22 1 -0.000014401 -0.000001748 -0.000013454 23 1 0.000013217 0.000045153 0.000002021 24 1 -0.000005644 -0.000027657 -0.000040130 25 1 -0.000029360 0.000009121 0.000018292 26 1 0.000010089 -0.000035492 0.000003907 27 1 -0.000049286 -0.000058872 0.000030200 28 1 0.000007353 0.000020724 -0.000010182 29 1 0.000101774 0.000056318 0.000002252 30 1 0.000010306 -0.000011895 0.000006034 31 1 -0.000011151 0.000026938 0.000000089 32 1 -0.000005329 0.000014447 -0.000008563 33 1 0.000027404 -0.000035685 0.000022102 34 1 0.000029591 -0.000084612 -0.000091675 35 1 -0.000016146 -0.000013049 0.000056483 36 1 -0.000265184 -0.000059814 0.000289020 37 1 -0.000045816 0.000019512 -0.000036277 38 1 0.000019941 0.000079918 -0.000069413 39 1 -0.000138846 0.000058279 0.000001664 40 1 0.000036894 0.000039289 -0.000013620 41 1 -0.000048757 -0.000019825 0.000023304 42 1 -0.000002807 -0.000024022 -0.000010782 ------------------------------------------------------------------- Cartesian Forces: Max 0.010454310 RMS 0.001324003 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000224( 1) 3 N 2 0.000055( 2) 1 -0.000497( 42) 4 C 3 0.000153( 3) 2 -0.000238( 43) 1 -0.000275( 82) 0 5 C 4 0.000245( 4) 3 0.000246( 44) 2 -0.000128( 83) 0 6 C 1 -0.000154( 5) 2 -0.000838( 45) 3 -0.000138( 84) 0 7 C 6 -0.000138( 6) 1 0.000500( 46) 2 -0.000032( 85) 0 8 Si 7 -0.000104( 7) 6 -0.000440( 47) 1 0.000418( 86) 0 9 C 8 -0.000043( 8) 7 0.000140( 48) 6 -0.000140( 87) 0 10 C 8 -0.000055( 9) 7 0.000269( 49) 6 0.000206( 88) 0 11 C 8 -0.000005( 10) 7 -0.000758( 50) 6 0.000113( 89) 0 12 Si 7 -0.000413( 11) 6 -0.000845( 51) 1 -0.017938( 90) 0 13 C 12 0.000008( 12) 7 0.000244( 52) 6 0.000407( 91) 0 14 C 12 -0.000047( 13) 7 -0.001322( 53) 6 -0.000962( 92) 0 15 C 12 0.000067( 14) 7 -0.000050( 54) 6 -0.001034( 93) 0 16 C 3 0.000001( 15) 2 -0.000502( 55) 1 -0.000023( 94) 0 17 H 1 0.000004( 16) 2 0.000053( 56) 3 -0.000091( 95) 0 18 H 2 0.000034( 17) 1 0.000047( 57) 6 0.000035( 96) 0 19 H 4 -0.000033( 18) 3 0.000046( 58) 2 -0.000023( 97) 0 20 H 5 0.000185( 19) 4 0.000045( 59) 3 0.000020( 98) 0 21 H 7 -0.000034( 20) 6 0.000249( 60) 1 -0.000731( 99) 0 22 H 9 0.000019( 21) 8 0.000000( 61) 7 -0.000012( 100) 0 23 H 9 0.000012( 22) 8 -0.000094( 62) 7 0.000001( 101) 0 24 H 9 0.000002( 23) 8 0.000013( 63) 7 -0.000092( 102) 0 25 H 10 0.000017( 24) 8 -0.000063( 64) 7 0.000014( 103) 0 26 H 10 0.000034( 25) 8 -0.000011( 65) 7 0.000026( 104) 0 27 H 10 -0.000078( 26) 8 0.000030( 66) 7 -0.000041( 105) 0 28 H 11 0.000000( 27) 8 0.000036( 67) 7 -0.000033( 106) 0 29 H 11 0.000100( 28) 8 -0.000044( 68) 7 -0.000104( 107) 0 30 H 11 0.000000( 29) 8 -0.000032( 69) 7 0.000011( 108) 0 31 H 13 0.000005( 30) 12 0.000014( 70) 7 -0.000055( 109) 0 32 H 13 0.000014( 31) 12 0.000015( 71) 7 0.000014( 110) 0 33 H 13 0.000013( 32) 12 -0.000086( 72) 7 -0.000046( 111) 0 34 H 14 0.000022( 33) 12 0.000138( 73) 7 -0.000208( 112) 0 35 H 14 -0.000016( 34) 12 0.000005( 74) 7 -0.000111( 113) 0 36 H 14 0.000199( 35) 12 -0.000584( 75) 7 0.000353( 114) 0 37 H 15 -0.000009( 36) 12 -0.000012( 76) 7 0.000118( 115) 0 38 H 15 -0.000072( 37) 12 0.000149( 77) 7 0.000062( 116) 0 39 H 15 0.000147( 38) 12 -0.000047( 78) 7 0.000050( 117) 0 40 H 16 -0.000024( 39) 3 -0.000014( 79) 2 0.000096( 118) 0 41 H 16 0.000052( 40) 3 0.000015( 80) 2 0.000046( 119) 0 42 H 16 -0.000024( 41) 3 -0.000006( 81) 2 -0.000022( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.017938223 RMS 0.001660878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 16 out of a maximum of 130 on scan point 6 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 9 10 11 12 13 14 15 16 Trust test= 1.06D+00 RLast= 1.12D-01 DXMaxT set to 1.00D-01 Eigenvalues --- 0.00017 0.00086 0.00168 0.00320 0.00395 Eigenvalues --- 0.00463 0.00719 0.02185 0.03302 0.03618 Eigenvalues --- 0.04124 0.05414 0.07534 0.07624 0.07759 Eigenvalues --- 0.07811 0.07858 0.08028 0.08113 0.08177 Eigenvalues --- 0.08199 0.08535 0.08698 0.08876 0.09234 Eigenvalues --- 0.09452 0.10371 0.12202 0.12377 0.15665 Eigenvalues --- 0.16739 0.17349 0.17779 0.18323 0.18443 Eigenvalues --- 0.18641 0.19144 0.19542 0.19827 0.20004 Eigenvalues --- 0.20397 0.20527 0.20887 0.21767 0.22197 Eigenvalues --- 0.23036 0.24272 0.24398 0.26045 0.28271 Eigenvalues --- 0.29840 0.30022 0.30175 0.30338 0.31088 Eigenvalues --- 0.31251 0.31424 0.31690 0.31964 0.32331 Eigenvalues --- 0.32487 0.32641 0.32850 0.33423 0.33634 Eigenvalues --- 0.33733 0.34036 0.34115 0.34380 0.34981 Eigenvalues --- 0.35115 0.35168 0.35809 0.36400 0.37357 Eigenvalues --- 0.37642 0.38294 0.38321 0.38349 0.38398 Eigenvalues --- 0.38419 0.38479 0.38511 0.38523 0.38562 Eigenvalues --- 0.38613 0.38752 0.38873 0.39064 0.39189 Eigenvalues --- 0.39293 0.39478 0.39504 0.39757 0.40312 Eigenvalues --- 0.40706 0.40929 0.41155 0.41247 0.41318 Eigenvalues --- 0.41621 0.43704 0.44594 0.44759 0.47259 Eigenvalues --- 0.48180 0.48517 0.49272 0.51830 0.56219 Eigenvalues --- 0.57977 0.59942 0.61786 0.73957 0.80840 Eigenvalues --- 0.83528 2.07070 3.46285 24.159471000.00000 RFO step: Lambda=-1.01326180D-04. Quartic linear search produced a step of 0.54061. Maximum step size ( 0.100) exceeded in Quadratic search. -- Step size scaled by 0.222 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.58416 -0.00022 -0.00001 0.00006 0.00006 2.58422 r2 2.53084 0.00005 0.00001 -0.00008 -0.00007 2.53077 r3 2.54493 0.00015 0.00000 0.00022 0.00023 2.54516 r4 2.57181 0.00025 0.00000 -0.00009 -0.00009 2.57172 r5 2.64567 -0.00015 0.00005 -0.00029 -0.00024 2.64543 r6 2.89149 -0.00014 -0.00005 -0.00057 -0.00061 2.89088 r7 3.66440 -0.00010 0.00008 -0.00008 0.00000 3.66440 r8 3.59274 -0.00004 0.00015 -0.00059 -0.00044 3.59230 r9 3.55981 -0.00006 -0.00006 0.00045 0.00039 3.56020 r10 3.55653 0.00000 -0.00001 -0.00017 -0.00018 3.55636 r11 3.70429 -0.00041 0.00009 -0.00006 0.00003 3.70433 r12 3.55222 0.00001 -0.00001 -0.00013 -0.00015 3.55207 r13 3.56968 -0.00005 -0.00009 0.00000 -0.00010 3.56958 r14 3.56527 0.00007 -0.00005 0.00025 0.00020 3.56547 r15 2.82604 0.00000 -0.00002 -0.00002 -0.00004 2.82600 r16 2.00888 0.00000 0.00004 0.00005 0.00009 2.00898 r17 2.01961 0.00003 -0.00001 -0.00002 -0.00003 2.01958 r18 2.02105 -0.00003 0.00001 0.00002 0.00002 2.02107 r19 2.01169 0.00019 -0.00002 0.00023 0.00021 2.01191 r20 2.08022 -0.00003 0.00003 0.00004 0.00007 2.08029 r21 2.05472 0.00002 -0.00003 0.00018 0.00015 2.05487 r22 2.05489 0.00001 0.00008 -0.00042 -0.00034 2.05454 r23 2.05624 0.00000 -0.00004 0.00015 0.00012 2.05636 r24 2.05589 0.00002 0.00003 -0.00011 -0.00008 2.05582 r25 2.05713 0.00003 -0.00001 -0.00008 -0.00009 2.05704 r26 2.04514 -0.00008 -0.00002 0.00028 0.00026 2.04540 r27 2.05620 0.00000 0.00001 0.00001 0.00001 2.05622 r28 2.05488 0.00010 -0.00003 0.00006 0.00003 2.05491 r29 2.05689 0.00000 0.00001 -0.00007 -0.00005 2.05683 r30 2.05850 0.00000 0.00000 -0.00001 -0.00001 2.05849 r31 2.05118 0.00001 -0.00001 0.00009 0.00007 2.05125 r32 2.04974 0.00001 0.00000 -0.00003 -0.00003 2.04971 r33 2.05733 0.00002 0.00002 -0.00013 -0.00011 2.05722 r34 2.05762 -0.00002 0.00000 -0.00004 -0.00004 2.05757 r35 2.05194 0.00020 -0.00003 0.00041 0.00039 2.05232 r36 2.05658 -0.00001 0.00000 0.00004 0.00005 2.05663 r37 2.05020 -0.00007 0.00001 -0.00007 -0.00005 2.05014 r38 2.05697 0.00015 -0.00002 -0.00008 -0.00009 2.05688 r39 2.03977 -0.00002 -0.00009 -0.00010 -0.00019 2.03958 r40 2.03638 0.00005 0.00000 -0.00002 -0.00003 2.03635 r41 2.03916 -0.00002 0.00010 0.00013 0.00023 2.03939 a1 2.12166 -0.00050 0.00001 -0.00008 -0.00007 2.12159 a2 2.08148 -0.00024 0.00000 0.00012 0.00012 2.08160 a3 2.11865 0.00025 0.00000 0.00000 0.00000 2.11866 a4 2.11688 -0.00084 -0.00002 -0.00013 -0.00015 2.11673 a5 2.15345 0.00050 -0.00008 -0.00009 -0.00017 2.15328 a6 2.04898 -0.00044 -0.00053 0.00001 -0.00052 2.04846 a7 1.93112 0.00014 -0.00036 0.00070 0.00035 1.93146 a8 1.90980 0.00027 0.00019 -0.00097 -0.00078 1.90902 a9 1.91939 -0.00076 0.00015 0.00100 0.00115 1.92054 a10 1.95776 -0.00084 0.00017 -0.00070 -0.00053 1.95723 a11 1.99114 0.00024 -0.00005 -0.00093 -0.00098 1.99015 a12 1.90760 -0.00132 0.00031 -0.00137 -0.00106 1.90654 a13 1.90908 -0.00005 0.00004 0.00137 0.00141 1.91049 a14 2.11582 -0.00050 0.00010 0.00033 0.00044 2.11626 a15 2.05158 0.00005 0.00000 0.00035 0.00035 2.05193 a16 2.11954 0.00005 -0.00001 0.00000 -0.00001 2.11953 a17 2.03669 0.00005 -0.00001 -0.00012 -0.00013 2.03656 a18 2.05645 0.00004 0.00003 0.00024 0.00028 2.05672 a19 1.80108 0.00025 0.00006 -0.00009 -0.00003 1.80105 a20 1.89415 0.00000 0.00026 -0.00154 -0.00129 1.89286 a21 1.98876 -0.00009 -0.00069 0.00343 0.00274 1.99150 a22 1.96903 0.00001 0.00030 -0.00148 -0.00118 1.96785 a23 1.89242 -0.00006 -0.00011 0.00057 0.00045 1.89287 a24 1.96149 -0.00001 -0.00030 0.00140 0.00110 1.96259 a25 1.98607 0.00003 0.00037 -0.00178 -0.00140 1.98467 a26 1.92667 0.00004 -0.00008 -0.00027 -0.00035 1.92632 a27 1.95393 -0.00004 0.00014 -0.00036 -0.00022 1.95371 a28 1.96193 -0.00003 -0.00007 0.00051 0.00044 1.96237 a29 1.87162 0.00001 -0.00005 0.00054 0.00049 1.87211 a30 1.98423 0.00002 0.00008 -0.00096 -0.00088 1.98335 a31 1.97548 -0.00009 -0.00002 0.00047 0.00045 1.97592 a32 1.89850 0.00014 -0.00039 0.00109 0.00070 1.89920 a33 1.93013 0.00001 0.00017 0.00180 0.00196 1.93209 a34 2.02709 -0.00058 0.00017 -0.00383 -0.00366 2.02343 a35 1.90457 -0.00001 0.00003 -0.00042 -0.00038 1.90419 a36 2.00741 0.00015 -0.00012 0.00058 0.00046 2.00787 a37 1.93092 -0.00005 0.00004 0.00020 0.00024 1.93116 a38 1.90290 -0.00001 -0.00013 -0.00016 -0.00029 1.90260 a39 1.89889 0.00002 -0.00001 -0.00002 -0.00003 1.89886 a40 1.90198 -0.00001 0.00015 0.00019 0.00034 1.90232 d1 -0.00578 -0.00028 0.00003 -0.00028 -0.00025 -0.00602 d2 0.01078 -0.00013 0.00001 0.00059 0.00060 0.01138 d3 -0.01854 -0.00014 -0.00017 -0.00145 -0.00162 -0.02016 d4 3.05582 -0.00003 -0.00006 -0.00247 -0.00253 3.05329 d6 5.37970 -0.00014 0.00103 -0.00065 0.00038 5.38008 d7 3.36522 0.00021 0.00116 -0.00004 0.00112 3.36634 d8 1.21820 0.00011 0.00088 0.00040 0.00128 1.21948 d10 3.53548 0.00041 -0.00016 -0.00482 -0.00498 3.53050 d11 1.47149 -0.00096 -0.00007 -0.00786 -0.00792 1.46357 d12 5.61529 -0.00103 0.00014 -0.00631 -0.00617 5.60912 d13 3.15185 -0.00002 -0.00287 -0.00375 -0.00662 3.14523 d14 3.13889 -0.00009 -0.00026 -0.00003 -0.00029 3.13860 d15 3.13064 0.00003 -0.00009 -0.00073 -0.00081 3.12983 d16 3.15966 -0.00002 0.00016 0.00075 0.00091 3.16057 d17 3.16101 0.00002 0.00049 0.00132 0.00180 3.16281 d18 4.52031 -0.00073 0.00006 0.00029 0.00036 4.52067 d19 3.76105 -0.00001 0.00546 -0.01661 -0.01116 3.74989 d20 1.69952 0.00000 0.00554 -0.01740 -0.01186 1.68766 d21 5.82353 -0.00009 0.00573 -0.01862 -0.01289 5.81064 d22 2.75407 0.00001 0.00357 -0.02344 -0.01987 2.73420 d23 0.69651 0.00003 0.00385 -0.02474 -0.02089 0.67562 d24 4.83195 -0.00004 0.00374 -0.02408 -0.02034 4.81161 d25 3.15117 -0.00003 0.00126 -0.00072 0.00053 3.15171 d26 1.06792 -0.00010 0.00123 -0.00028 0.00095 1.06887 d27 5.23974 0.00001 0.00115 -0.00052 0.00062 5.24037 d28 3.08590 -0.00005 -0.00020 -0.00088 -0.00109 3.08481 d29 1.02656 0.00001 -0.00024 -0.00059 -0.00082 1.02573 d30 5.14231 -0.00005 -0.00030 0.00007 -0.00023 5.14208 d31 3.08641 -0.00021 -0.00011 -0.01906 -0.01917 3.06724 d32 1.04353 -0.00011 -0.00001 -0.02106 -0.02107 1.02247 d33 5.18821 0.00035 -0.00051 -0.02064 -0.02114 5.16707 d34 3.20251 0.00012 -0.00333 0.00353 0.00019 3.20271 d35 1.10042 0.00006 -0.00328 0.00366 0.00038 1.10080 d36 5.25252 0.00005 -0.00324 0.00313 -0.00010 5.25242 d37 1.99539 0.00010 0.03380 0.04405 0.07785 2.07324 d38 6.18914 0.00005 0.03468 0.04525 0.07993 6.26907 d39 4.10477 -0.00002 0.03383 0.04420 0.07803 4.18280 d5 6.46907 0.00042 -0.00046 -0.00114 -0.00160 6.46747 d9 2.61799 -0.01794 0.00000 0.00000 0.00000 2.61799 Item Value Threshold Converged? Maximum Force 0.001322 0.002500 YES RMS Force 0.000279 0.001667 YES Maximum Displacement 0.079930 0.010000 NO RMS Displacement 0.013450 0.006667 NO Predicted change in Energy=-2.168681D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.367509( 1) 3 3 N 2 1.339224( 2) 1 121.558( 42) 4 4 C 3 1.346839( 3) 2 119.267( 43) 1 -0.345( 82) 0 5 5 C 4 1.360894( 4) 3 121.390( 44) 2 0.652( 83) 0 6 6 C 1 1.399902( 5) 2 121.280( 45) 3 -1.155( 84) 0 7 7 C 6 1.529786( 6) 1 123.374( 46) 2 174.941( 85) 0 8 8 Si 7 1.939116( 7) 6 117.368( 47) 1 370.559( 86) 0 9 9 C 8 1.900962( 8) 7 110.665( 48) 6 308.256( 87) 0 10 10 C 8 1.883976( 9) 7 109.379( 49) 6 192.877( 88) 0 11 11 C 8 1.881943( 10) 7 110.039( 50) 6 69.871( 89) 0 12 12 Si 7 1.960245( 11) 6 112.141( 51) 1 150.000( 90) 0 13 13 C 12 1.879674( 12) 7 114.027( 52) 6 202.283( 91) 0 14 14 C 12 1.888943( 13) 7 109.237( 53) 6 83.856( 92) 0 15 15 C 12 1.886768( 14) 7 109.463( 54) 6 321.379( 93) 0 16 16 C 3 1.495456( 15) 2 121.253( 55) 1 180.208( 94) 0 17 17 H 1 1.063104( 16) 2 117.567( 56) 3 179.828( 95) 0 18 18 H 2 1.068717( 17) 1 121.440( 57) 6 179.326( 96) 0 19 19 H 4 1.069506( 18) 3 116.686( 58) 2 181.088( 97) 0 20 20 H 5 1.064656( 19) 4 117.842( 59) 3 181.216( 98) 0 21 21 H 7 1.100841( 20) 6 103.192( 60) 1 259.015( 99) 0 22 22 H 9 1.087392( 21) 8 108.453( 61) 7 214.853(100) 0 23 23 H 9 1.087217( 22) 8 114.105( 62) 7 96.696(101) 0 24 24 H 9 1.088177( 23) 8 112.749( 63) 7 332.925(102) 0 25 25 H 10 1.087891( 24) 8 108.454( 64) 7 156.658(103) 0 26 26 H 10 1.088539( 25) 8 112.448( 65) 7 38.710(104) 0 27 27 H 10 1.082379( 26) 8 113.713( 66) 7 275.685(105) 0 28 28 H 11 1.088104( 27) 8 110.370( 67) 7 180.580(106) 0 29 29 H 11 1.087411( 28) 8 111.939( 68) 7 61.242(107) 0 30 30 H 11 1.088429( 29) 8 112.435( 69) 7 300.251(108) 0 31 31 H 13 1.089306( 30) 12 107.264( 70) 7 176.747(109) 0 32 32 H 13 1.085477( 31) 12 113.638( 71) 7 58.770(110) 0 33 33 H 13 1.084661( 32) 12 113.212( 72) 7 294.620(111) 0 34 34 H 14 1.088635( 33) 12 108.816( 73) 7 175.740(112) 0 35 35 H 14 1.088820( 34) 12 110.701( 74) 7 58.583(113) 0 36 36 H 14 1.086043( 35) 12 115.934( 75) 7 296.051(114) 0 37 37 H 15 1.088321( 36) 12 109.102( 76) 7 183.502(115) 0 38 38 H 15 1.084888( 37) 12 115.042( 77) 7 63.071(116) 0 39 39 H 15 1.088453( 38) 12 110.647( 78) 7 300.941(117) 0 40 40 H 16 1.079298( 39) 3 109.011( 79) 2 118.788(118) 0 41 41 H 16 1.077591( 40) 3 108.797( 80) 2 359.191(119) 0 42 42 H 16 1.079201( 41) 3 108.995( 81) 2 239.657(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.367509 3 7 0 1.141166 0.000000 2.068409 4 6 0 2.317126 -0.007076 1.411871 5 6 0 2.369790 -0.001003 0.052010 6 6 0 1.196173 0.024115 -0.726852 7 6 0 1.256916 -0.087341 -2.251362 8 14 0 -0.416374 0.045516 -3.222250 9 6 0 -1.701179 -1.162830 -2.513143 10 6 0 -0.151162 -0.507626 -5.003558 11 6 0 -1.075997 1.805786 -3.132500 12 14 0 2.794244 0.870022 -3.001454 13 6 0 2.593989 1.341767 -4.809915 14 6 0 4.320178 -0.240191 -2.917449 15 6 0 3.054359 2.481257 -2.054800 16 6 0 1.133203 -0.004652 3.563837 17 1 0 -0.942404 -0.002822 -0.491993 18 1 0 -0.911783 -0.007650 1.924958 19 1 0 3.202197 -0.024924 2.012016 20 1 0 3.329319 -0.027115 -0.408549 21 1 0 1.539805 -1.138498 -2.415348 22 1 0 -2.314272 -1.532675 -3.331528 23 1 0 -2.386841 -0.713300 -1.799119 24 1 0 -1.246398 -2.032294 -2.042678 25 1 0 -1.108102 -0.826247 -5.411300 26 1 0 0.523083 -1.358922 -5.078431 27 1 0 0.226157 0.273869 -5.650428 28 1 0 -2.020426 1.884070 -3.667193 29 1 0 -0.390831 2.519881 -3.583141 30 1 0 -1.257088 2.129860 -2.109339 31 1 0 3.476470 1.913443 -5.094523 32 1 0 1.732391 1.973409 -5.002107 33 1 0 2.543072 0.484345 -5.472278 34 1 0 5.151234 0.267863 -3.403611 35 1 0 4.152708 -1.166606 -3.464475 36 1 0 4.657323 -0.509509 -1.920809 37 1 0 3.869164 3.037053 -2.514829 38 1 0 3.300557 2.362424 -1.004921 39 1 0 2.167380 3.109249 -2.114986 40 1 0 1.624429 -0.899124 3.915261 41 1 0 0.111323 0.006738 3.905648 42 1 0 1.645153 0.875871 3.920572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367509 0.000000 3 N 2.362324 1.339224 0.000000 4 C 2.713393 2.317561 1.346839 0.000000 5 C 2.370360 2.710432 2.361225 1.360894 0.000000 6 C 1.399902 2.412003 2.795906 2.414879 1.408770 7 C 2.579941 3.831930 4.322204 3.814415 2.559583 8 Si 3.249359 4.608831 5.515349 5.380507 4.299494 9 C 3.249935 4.393819 5.515589 5.734830 4.950014 10 C 5.031514 6.393045 7.206977 6.892077 5.671916 11 C 3.772425 4.966761 5.935161 5.954080 5.027827 12 Si 4.192072 5.258572 5.403066 4.524862 3.203512 13 C 5.627113 6.832985 7.156981 6.372335 5.048922 14 C 5.218538 6.089540 5.917988 4.775936 3.560746 15 C 4.439364 5.215165 5.178591 4.330488 3.326995 16 C 3.739666 2.471442 1.495456 2.456143 3.723183 17 H 1.063104 2.084677 3.301049 3.774818 3.356571 18 H 2.129993 1.068717 2.057969 3.269421 3.778452 19 H 3.781917 3.266508 2.061953 1.069506 2.129577 20 H 3.354402 3.773524 3.305158 2.082994 1.064656 21 H 3.082383 4.239950 4.643185 4.065949 2.840884 22 H 4.336361 5.457645 6.591545 6.802730 5.977858 23 H 3.072888 4.029062 5.283314 5.739035 5.153599 24 H 3.139468 4.160901 5.170272 5.360421 4.646577 25 H 5.585047 6.918296 7.854167 7.678469 6.528745 26 H 5.283063 6.608360 7.301097 6.868049 5.619226 27 H 5.661580 7.026918 7.777704 7.370695 6.098238 28 H 4.591312 5.742827 6.814874 6.941734 6.054747 29 H 4.397892 5.568795 6.374703 6.218415 5.214423 30 H 3.250521 4.266737 5.267020 5.453478 4.729297 31 H 6.457652 7.583202 7.773191 6.882269 5.601486 32 H 5.649477 6.889667 7.364515 6.738200 5.463394 33 H 6.053729 7.313309 7.685173 6.905364 5.548274 34 H 6.179929 7.026417 6.789359 5.594338 4.444101 35 H 5.532499 6.477193 6.406494 5.337848 4.111338 36 H 5.063572 5.723922 5.341986 4.103134 3.063233 37 H 5.524354 6.266312 6.137730 5.205239 4.250478 38 H 4.181458 4.701398 4.437271 3.524564 2.751221 39 H 4.340291 5.147109 5.312375 4.708781 3.796117 40 H 4.333182 3.152497 2.110173 2.746369 4.035703 41 H 3.907240 2.540588 2.106198 3.329366 4.466683 42 H 4.341033 3.160983 2.109896 2.743123 4.032342 6 7 8 9 10 6 C 0.000000 7 C 1.529786 0.000000 8 Si 2.971157 1.939116 0.000000 9 C 3.604764 3.158406 1.900962 0.000000 10 C 4.515338 3.119921 1.883976 3.005663 0.000000 11 C 3.758225 3.130945 1.881943 3.096311 3.115775 12 Si 2.905720 1.960245 3.322142 4.957798 3.818606 13 C 4.512372 3.221227 3.641872 5.476918 3.315661 14 C 3.824655 3.138569 4.754941 6.105036 4.941281 15 C 3.354676 3.141199 4.397927 6.008710 5.282420 16 C 4.291247 5.817103 6.960939 6.804762 8.677721 17 H 2.151603 2.817717 2.780890 2.450798 4.608158 18 H 3.387711 4.706512 5.171268 4.653422 6.988052 19 H 3.395281 4.686620 6.363690 6.768677 7.790783 20 H 2.157372 2.773886 4.685339 5.570016 5.784354 21 H 2.078646 1.100841 2.424793 3.242551 3.155345 22 H 4.640168 4.001141 2.470759 1.087392 2.919838 23 H 3.812024 3.724690 2.546340 1.087217 3.912671 24 H 3.453458 3.176944 2.529353 1.088177 3.505848 25 H 5.289315 4.015532 2.455688 2.977304 1.087891 26 H 4.615418 3.185553 2.510067 3.400955 1.088539 27 H 5.024431 3.570235 2.522110 3.952377 1.082379 28 H 4.738306 4.078236 2.480169 3.273737 3.316660 29 H 4.111669 3.359510 2.500675 4.052687 3.352734 30 H 3.516237 3.355050 2.507959 3.346951 4.068895 31 H 5.276918 4.124696 4.706250 6.552483 4.362289 32 H 4.729173 3.469778 3.391438 5.274499 3.115013 33 H 4.954293 3.515014 3.743463 5.429855 2.909055 34 H 4.781941 4.076710 5.574997 7.056584 5.592550 35 H 4.201607 3.319951 4.733331 5.930686 4.618044 36 H 3.699979 3.442421 5.267276 6.419364 5.711819 37 H 4.406760 4.081065 5.274047 6.976227 5.909446 38 H 3.158076 3.425118 4.909194 6.302342 6.011710 39 H 3.519689 3.326519 4.157917 5.777104 5.176995 40 H 4.752367 6.230674 7.483401 7.242486 9.102271 41 H 4.757862 6.263386 7.147509 6.771553 8.927901 42 H 4.746116 6.258696 7.480594 7.533057 9.207655 11 12 13 14 15 11 C 0.000000 12 Si 3.983918 0.000000 13 C 4.061753 1.879674 0.000000 14 C 5.775031 1.888943 3.010606 0.000000 15 C 4.321753 1.886768 3.016792 3.122938 0.000000 16 C 7.280054 6.828408 8.606187 7.226296 6.437365 17 H 3.203310 4.584953 5.740945 5.799479 4.958542 18 H 5.375259 6.226916 7.711672 7.132769 6.145195 19 H 6.936894 5.109035 6.984018 5.059233 4.779309 20 H 5.494202 2.795410 4.667609 2.705879 3.012919 21 H 4.003192 2.439527 3.605131 2.964715 3.940367 22 H 3.566267 5.654984 5.876995 6.771847 6.823774 23 H 3.137198 5.549429 6.172266 6.816055 6.314842 24 H 3.993446 5.066506 5.812957 5.913005 6.234485 25 H 3.481603 4.890091 4.332139 6.002415 6.287429 26 H 4.044637 3.800026 3.413865 4.509915 5.504242 27 H 3.222163 3.737316 2.730109 4.949186 5.079353 28 H 1.088104 4.965134 4.784635 6.728883 5.358161 29 H 1.087411 3.633882 3.435415 5.500432 3.769171 30 H 1.088429 4.335477 4.769172 6.113599 4.326088 31 H 4.958436 2.436205 1.089306 3.176419 3.120978 32 H 3.377954 2.519445 1.085477 3.992802 3.269881 33 H 4.507597 2.513325 1.084661 3.195342 3.991018 34 H 6.420056 2.465710 3.109737 1.088635 3.333960 35 H 6.023677 2.491519 3.245266 1.088820 4.062076 36 H 6.300773 2.557725 4.003936 1.086043 3.395898 37 H 5.133436 2.467444 3.125298 3.332543 1.088321 38 H 4.898027 2.543573 4.002369 3.386886 1.084888 39 H 3.640583 2.488559 3.250943 4.061679 1.088453 40 H 8.017468 7.234590 9.060372 7.374766 7.008089 41 H 7.360831 7.459985 9.160074 8.020603 7.093070 42 H 7.616773 7.016758 8.794246 7.426970 6.345723 16 17 18 19 20 16 C 0.000000 17 H 4.556084 0.000000 18 H 2.620667 2.417150 0.000000 19 H 2.586368 4.842341 4.114937 0.000000 20 H 4.539084 4.272607 4.840721 2.423902 0.000000 21 H 6.099310 3.339224 5.111493 4.858512 2.909428 22 H 7.859134 3.505058 5.650073 7.826762 6.531511 23 H 6.454006 2.073586 4.067247 6.799703 5.922755 24 H 6.419255 2.572118 4.466910 6.345083 5.256263 25 H 9.287171 4.990498 7.384398 8.621277 6.734748 26 H 8.768985 5.002208 7.275455 7.696210 5.608607 27 H 9.262989 5.296371 7.665549 8.225517 6.098975 28 H 8.111747 3.847647 6.006650 7.948173 6.549134 29 H 7.731445 4.027836 6.082678 7.119808 5.514049 30 H 6.515716 2.695026 4.578618 6.443127 5.346060 31 H 9.172632 6.661967 8.498263 7.371254 5.074029 32 H 8.811761 5.603672 7.674665 7.439864 5.258616 33 H 9.158505 6.098288 8.179070 7.530501 5.149866 34 H 8.047618 6.758936 8.076492 5.763114 3.518065 35 H 7.737230 6.012505 7.485870 5.674404 3.363792 36 H 6.538780 5.801309 6.786510 4.221294 2.069596 37 H 7.327184 6.040190 7.199957 5.505712 3.757256 38 H 5.583370 4.884691 5.652013 3.848508 2.463003 39 H 6.558576 4.689333 5.959652 5.284508 3.754838 40 H 1.079298 5.178405 3.344907 2.622198 4.728888 41 H 1.077591 4.522131 2.229368 3.624962 5.382280 42 H 1.079201 5.190210 3.361697 2.622671 4.732134 21 22 23 24 25 21 H 0.000000 22 H 3.981039 0.000000 23 H 3.997385 1.739229 0.000000 24 H 2.949692 1.746742 1.760589 0.000000 25 H 4.010567 2.505861 3.833508 3.580683 0.000000 26 H 2.859078 3.336532 4.431521 3.577750 1.747945 27 H 3.766457 3.885187 4.757609 4.527987 1.745762 28 H 4.835109 3.445746 3.220294 4.309997 3.349637 29 H 4.298236 4.492900 4.197649 4.881324 3.879848 30 H 4.312588 4.003192 3.075083 4.162701 4.434378 31 H 4.499222 6.965384 7.220657 6.869359 5.350192 32 H 4.051219 5.608827 5.869038 5.803194 4.009229 33 H 3.603469 5.678466 6.263425 5.696992 3.879748 34 H 3.999616 7.679903 7.769147 6.933438 6.663871 35 H 2.815798 6.478697 6.763476 5.649892 5.619795 36 H 3.218557 7.186107 7.048162 6.098168 6.747146 37 H 4.782367 7.732030 7.329051 7.217353 6.934538 38 H 4.164854 7.218809 6.514394 6.408220 7.001434 39 H 4.304349 6.566021 5.954207 6.172080 6.089548 40 H 6.335698 8.272286 6.984194 6.709900 9.718888 41 H 6.580814 7.786528 6.269262 6.433011 9.433259 42 H 6.649260 8.606457 7.176163 7.237323 9.877321 26 27 28 29 30 26 H 0.000000 27 H 1.755378 0.000000 28 H 4.356379 3.401927 0.000000 29 H 4.256319 3.114308 1.751257 0.000000 30 H 4.914888 4.264273 1.752143 1.753457 0.000000 31 H 4.408076 3.682631 5.679261 4.196196 5.600423 32 H 3.545798 2.361672 3.984171 2.611545 4.162880 33 H 2.762808 2.333266 5.103242 4.039806 5.334632 34 H 5.183747 5.413373 7.356243 5.984839 6.797703 35 H 3.976936 4.719233 6.888782 5.852181 6.478347 36 H 5.271055 5.844567 7.305574 6.117549 6.479357 37 H 6.090395 5.544246 6.111022 4.422252 5.221675 38 H 6.177076 5.949347 5.969035 4.505370 4.695312 39 H 5.608054 4.930220 4.631212 3.007869 3.561772 40 H 9.072535 9.738248 8.861419 8.483921 7.333055 41 H 9.096607 9.560498 8.088055 7.915175 6.523822 42 H 9.339990 9.694328 8.486879 7.946931 6.808475 31 32 33 34 35 31 H 0.000000 32 H 1.747555 0.000000 33 H 1.748214 1.759425 0.000000 34 H 2.893432 4.141565 3.335979 0.000000 35 H 3.549797 4.252286 3.057424 1.748845 0.000000 36 H 4.163840 4.920823 4.250968 1.745553 1.751947 37 H 2.841043 3.447273 4.125693 3.178372 4.318909 38 H 4.117933 4.311377 4.904920 3.683192 4.385160 39 H 3.467176 3.132861 4.278163 4.317107 4.903630 40 H 9.618565 9.369234 9.533299 8.207685 7.805399 41 H 9.796061 9.265190 9.699845 8.882238 8.486946 42 H 9.257549 8.990350 9.443791 8.142845 8.062163 36 37 38 39 40 36 H 0.000000 37 H 3.681324 0.000000 38 H 3.305701 1.748788 0.000000 39 H 4.396922 1.749616 1.753306 0.000000 40 H 6.588623 7.866281 6.136391 7.261248 0.000000 41 H 7.408118 8.032851 6.311430 7.078203 1.763567 42 H 6.716709 7.143621 5.404691 6.456675 1.775124 41 42 41 H 0.000000 42 H 1.763023 0.000000 Interatomic angles: C1-C2-N3=121.5581 C2-N3-C4=119.2668 N3-C4-C5=121.39 C2-C1-C6=121.2797 C1-C6-C7=123.3738 C6-C7-Si8=117.368 C7-Si8-C9=110.6647 C7-Si8-C10=109.3787 C9-Si8-C10=105.142 C7-Si8-C11=110.039 C9-Si8-C11=109.869 C10-Si8-C11=111.6573 C6-C7-Si12=112.1412 Si8-C7-Si12=116.8523 C7-Si12-C13=114.0275 C7-Si12-C14=109.2369 C13-Si12-C14=106.043 C7-Si12-C15=109.463 C13-Si12-C15=106.4447 C14-Si12-C15=111.6065 C2-N3-C16=121.2528 C4-N3-C16=119.478 C2-C1-H17=117.5672 C6-C1-H17=121.1456 C1-C2-H18=121.4401 N3-C2-H18=117.0002 N3-C4-H19=116.6864 C5-C4-H19=121.9221 C4-C5-H20=117.8416 C6-C7-H21=103.1924 Si8-C7-H21=102.274 Si12-C7-H21=101.9941 Si8-C9-H22=108.4528 Si8-C9-H23=114.1046 H22-C9-H23=106.22 Si8-C9-H24=112.7493 H22-C9-H24=106.8139 H23-C9-H24=108.059 Si8-C10-H25=108.4537 Si8-C10-H26=112.4479 H25-C10-H26=106.859 Si8-C10-H27=113.713 H25-C10-H27=107.1041 H26-C10-H27=107.9161 Si8-C11-H28=110.3699 Si8-C11-H29=111.9394 H28-C11-H29=107.2177 Si8-C11-H30=112.4353 H28-C11-H30=107.2236 H29-C11-H30=107.3899 Si12-C13-H31=107.2642 Si12-C13-H32=113.6379 H31-C13-H32=106.9415 Si12-C13-H33=113.2121 H31-C13-H33=107.0579 H32-C13-H33=108.3372 Si12-C14-H34=108.8162 Si12-C14-H35=110.7005 H34-C14-H35=106.8659 Si12-C14-H36=115.934 H34-C14-H36=106.772 H35-C14-H36=107.3255 Si12-C15-H37=109.1018 Si12-C15-H38=115.0424 H37-C15-H38=107.1631 Si12-C15-H39=110.6474 H37-C15-H39=106.9825 H38-C15-H39=107.5558 N3-C16-H40=109.0112 N3-C16-H41=108.7966 H40-C16-H41=109.6993 N3-C16-H42=108.995 H40-C16-H42=110.6492 H41-C16-H42=109.6564 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.629333 1.205690 0.089754 2 6 0 -2.991707 1.192163 0.207375 3 7 0 -3.701216 0.073675 0.009630 4 6 0 -3.059335 -1.063677 -0.319602 5 6 0 -1.704577 -1.102896 -0.442580 6 6 0 -0.914919 0.042293 -0.219832 7 6 0 0.593682 0.023407 -0.472836 8 14 0 1.588833 1.632841 -0.049083 9 6 0 0.791108 3.150512 -0.870039 10 6 0 3.313262 1.517202 -0.798976 11 6 0 1.657329 1.876448 1.815768 12 14 0 1.408163 -1.683079 0.043967 13 6 0 3.252383 -1.576797 0.391432 14 6 0 1.213946 -2.919220 -1.371074 15 6 0 0.601093 -2.310123 1.629951 16 6 0 -5.191350 0.067691 0.135541 17 1 0 -1.130148 2.129145 0.257787 18 1 0 -3.538741 2.076502 0.454063 19 1 0 -3.667480 -1.927682 -0.485425 20 1 0 -1.257444 -2.027067 -0.724490 21 1 0 0.663849 -0.012844 -1.570840 22 1 0 1.580646 3.839417 -1.160662 23 1 0 0.125186 3.709677 -0.217412 24 1 0 0.243142 2.899472 -1.776043 25 1 0 3.701492 2.525387 -0.926828 26 1 0 3.307988 1.053679 -1.783880 27 1 0 4.021207 0.979369 -0.181647 28 1 0 2.206050 2.783959 2.059283 29 1 0 2.160953 1.052055 2.314969 30 1 0 0.667669 1.969444 2.259165 31 1 0 3.576403 -2.562826 0.722110 32 1 0 3.506671 -0.878475 1.182598 33 1 0 3.839008 -1.326779 -0.485980 34 1 0 1.733798 -3.838777 -1.107837 35 1 0 1.680882 -2.541213 -2.279155 36 1 0 0.194562 -3.196579 -1.622902 37 1 0 1.099175 -3.224906 1.945434 38 1 0 -0.457491 -2.533448 1.549281 39 1 0 0.723806 -1.587559 2.434669 40 1 0 -5.623233 -0.212017 -0.813208 41 1 0 -5.520833 1.057099 0.407050 42 1 0 -5.476050 -0.633598 0.904835 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5543794 0.3045171 0.2270268 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1418.1330645001 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65801552 A.U. after 10 cycles Convg = 0.5853D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000627287 0.008748527 -0.000509729 2 6 -0.000043741 -0.000024612 -0.000032742 3 7 0.000375910 -0.000078298 0.000000501 4 6 -0.000074033 0.000040665 0.000063208 5 6 -0.000052750 0.000238548 -0.000080871 6 6 -0.000263095 -0.011239767 0.000851621 7 6 0.003504094 -0.001718622 0.000150871 8 14 -0.000029297 -0.000097238 -0.000098878 9 6 0.000048457 -0.000165330 -0.000097320 10 6 0.000017575 0.000025678 0.000007610 11 6 0.000061328 -0.000000965 0.000065799 12 14 -0.003019735 0.004064619 -0.000365391 13 6 -0.000023544 0.000030733 0.000000358 14 6 0.000131862 0.000061210 -0.000006292 15 6 -0.000117025 -0.000070287 0.000016565 16 6 -0.000193658 0.000033447 0.000002131 17 1 0.000083820 -0.000072441 0.000072847 18 1 -0.000014026 -0.000011314 0.000042588 19 1 -0.000016173 0.000002228 -0.000033092 20 1 -0.000028849 0.000125343 0.000027421 21 1 0.000421477 0.000197937 -0.000071438 22 1 -0.000019964 -0.000003137 0.000041075 23 1 -0.000003135 0.000103846 -0.000006134 24 1 -0.000028164 -0.000021120 -0.000009361 25 1 0.000007796 0.000041865 -0.000022077 26 1 -0.000002364 -0.000025316 -0.000003863 27 1 0.000067850 -0.000010173 0.000013329 28 1 0.000005142 0.000028122 -0.000007438 29 1 0.000105726 0.000066530 0.000014322 30 1 0.000014103 -0.000000221 0.000013160 31 1 -0.000009394 0.000002329 -0.000002508 32 1 0.000007020 -0.000001885 0.000005235 33 1 -0.000043432 -0.000074188 -0.000039197 34 1 0.000032450 -0.000065104 -0.000052742 35 1 0.000019652 -0.000010858 0.000064806 36 1 -0.000095171 -0.000117255 -0.000041788 37 1 -0.000037700 -0.000004958 -0.000029788 38 1 0.000020719 -0.000057746 0.000060492 39 1 -0.000169328 0.000063414 -0.000002951 40 1 0.000024544 0.000038726 -0.000012322 41 1 -0.000047615 -0.000013533 0.000024495 42 1 0.000009953 -0.000029402 -0.000012509 ------------------------------------------------------------------- Cartesian Forces: Max 0.011239767 RMS 0.001397609 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000011( 1) 3 N 2 -0.000013( 2) 1 -0.000013( 42) 4 C 3 -0.000141( 3) 2 -0.000491( 43) 1 0.001928( 82) 0 5 C 4 0.000052( 4) 3 -0.000201( 44) 2 0.000781( 83) 0 6 C 1 0.000128( 5) 2 0.000035( 45) 3 0.002126( 84) 0 7 C 6 0.000273( 6) 1 0.000313( 46) 2 0.001025( 85) 0 8 Si 7 -0.000170( 7) 6 0.001121( 47) 1 0.000951( 86) 0 9 C 8 0.000030( 8) 7 0.000136( 48) 6 -0.000122( 87) 0 10 C 8 0.000008( 9) 7 -0.000346( 49) 6 -0.000124( 88) 0 11 C 8 0.000026( 10) 7 -0.000912( 50) 6 0.000100( 89) 0 12 Si 7 -0.000575( 11) 6 0.000495( 51) 1 -0.017835( 90) 0 13 C 12 0.000031( 12) 7 -0.000342( 52) 6 -0.000028( 91) 0 14 C 12 0.000148( 13) 7 -0.000345( 53) 6 0.000248( 92) 0 15 C 12 -0.000079( 14) 7 -0.001051( 54) 6 -0.000347( 93) 0 16 C 3 0.000003( 15) 2 -0.000521( 55) 1 -0.000038( 94) 0 17 H 1 -0.000108( 16) 2 -0.000052( 56) 3 -0.000129( 95) 0 18 H 2 0.000034( 17) 1 0.000059( 57) 6 0.000019( 96) 0 19 H 4 -0.000032( 18) 3 0.000037( 58) 2 -0.000003( 97) 0 20 H 5 -0.000041( 19) 4 -0.000020( 59) 3 -0.000222( 98) 0 21 H 7 -0.000070( 20) 6 0.000191( 60) 1 -0.000925( 99) 0 22 H 9 -0.000019( 21) 8 0.000079( 61) 7 -0.000031( 100) 0 23 H 9 0.000041( 22) 8 -0.000187( 62) 7 0.000057( 101) 0 24 H 9 0.000001( 23) 8 0.000064( 63) 7 -0.000036( 102) 0 25 H 10 -0.000011( 24) 8 0.000028( 64) 7 0.000087( 103) 0 26 H 10 0.000019( 25) 8 0.000008( 65) 7 0.000033( 104) 0 27 H 10 0.000008( 26) 8 -0.000008( 66) 7 0.000130( 105) 0 28 H 11 0.000001( 27) 8 0.000052( 67) 7 -0.000029( 106) 0 29 H 11 0.000104( 28) 8 -0.000029( 68) 7 -0.000131( 107) 0 30 H 11 0.000010( 29) 8 -0.000019( 69) 7 0.000026( 108) 0 31 H 13 -0.000006( 30) 12 0.000012( 70) 7 -0.000011( 109) 0 32 H 13 -0.000008( 31) 12 -0.000007( 71) 7 0.000006( 110) 0 33 H 13 0.000085( 32) 12 -0.000021( 72) 7 0.000077( 111) 0 34 H 14 0.000018( 33) 12 0.000122( 73) 7 -0.000126( 112) 0 35 H 14 -0.000026( 34) 12 0.000076( 74) 7 -0.000099( 113) 0 36 H 14 -0.000039( 35) 12 0.000016( 75) 7 0.000280( 114) 0 37 H 15 -0.000018( 36) 12 -0.000040( 76) 7 0.000078( 115) 0 38 H 15 0.000070( 37) 12 -0.000103( 77) 7 0.000014( 116) 0 39 H 15 0.000175( 38) 12 -0.000071( 78) 7 0.000060( 117) 0 40 H 16 -0.000025( 39) 3 -0.000010( 79) 2 0.000077( 118) 0 41 H 16 0.000053( 40) 3 0.000017( 80) 2 0.000027( 119) 0 42 H 16 -0.000023( 41) 3 -0.000010( 81) 2 -0.000045( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.017835405 RMS 0.001671865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 17 out of a maximum of 130 on scan point 6 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 8 9 10 11 12 13 14 15 16 17 Trust test= 2.47D-01 RLast= 1.47D-01 DXMaxT set to 5.00D-02 Maximum step size ( 0.050) exceeded in linear search. -- Step size scaled by 0.953 Quartic linear search produced a step of -0.34078. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.58422 -0.00001 -0.00002 0.00000 -0.00002 2.58420 r2 2.53077 -0.00001 0.00002 0.00000 0.00002 2.53079 r3 2.54516 -0.00014 -0.00008 0.00000 -0.00008 2.54508 r4 2.57172 0.00005 0.00003 0.00000 0.00003 2.57175 r5 2.64543 0.00013 0.00008 0.00000 0.00008 2.64551 r6 2.89088 0.00027 0.00021 0.00000 0.00021 2.89108 r7 3.66440 -0.00017 0.00000 0.00000 0.00000 3.66440 r8 3.59230 0.00003 0.00015 0.00000 0.00015 3.59245 r9 3.56020 0.00001 -0.00013 0.00000 -0.00013 3.56007 r10 3.55636 0.00003 0.00006 0.00000 0.00006 3.55642 r11 3.70433 -0.00057 -0.00001 0.00000 -0.00001 3.70431 r12 3.55207 0.00003 0.00005 0.00000 0.00005 3.55212 r13 3.56958 0.00015 0.00003 0.00000 0.00003 3.56962 r14 3.56547 -0.00008 -0.00007 0.00000 -0.00007 3.56541 r15 2.82600 0.00000 0.00001 0.00000 0.00001 2.82602 r16 2.00898 -0.00011 -0.00003 0.00000 -0.00003 2.00894 r17 2.01958 0.00003 0.00001 0.00000 0.00001 2.01959 r18 2.02107 -0.00003 -0.00001 0.00000 -0.00001 2.02107 r19 2.01191 -0.00004 -0.00007 0.00000 -0.00007 2.01184 r20 2.08029 -0.00007 -0.00002 0.00000 -0.00002 2.08026 r21 2.05487 -0.00002 -0.00005 0.00000 -0.00005 2.05482 r22 2.05454 0.00004 0.00012 0.00000 0.00012 2.05466 r23 2.05636 0.00000 -0.00004 0.00000 -0.00004 2.05632 r24 2.05582 -0.00001 0.00003 0.00000 0.00003 2.05584 r25 2.05704 0.00002 0.00003 0.00000 0.00003 2.05707 r26 2.04540 0.00001 -0.00009 0.00000 -0.00009 2.04531 r27 2.05622 0.00000 0.00000 0.00000 0.00000 2.05621 r28 2.05491 0.00010 -0.00001 0.00000 -0.00001 2.05490 r29 2.05683 0.00001 0.00002 0.00000 0.00002 2.05685 r30 2.05849 -0.00001 0.00000 0.00000 0.00000 2.05850 r31 2.05125 -0.00001 -0.00002 0.00000 -0.00002 2.05123 r32 2.04971 0.00008 0.00001 0.00000 0.00001 2.04972 r33 2.05722 0.00002 0.00004 0.00000 0.00004 2.05726 r34 2.05757 -0.00003 0.00001 0.00000 0.00001 2.05759 r35 2.05232 -0.00004 -0.00013 0.00000 -0.00013 2.05219 r36 2.05663 -0.00002 -0.00002 0.00000 -0.00002 2.05661 r37 2.05014 0.00007 0.00002 0.00000 0.00002 2.05016 r38 2.05688 0.00017 0.00003 0.00000 0.00003 2.05691 r39 2.03958 -0.00002 0.00006 0.00000 0.00006 2.03964 r40 2.03635 0.00005 0.00001 0.00000 0.00001 2.03636 r41 2.03939 -0.00002 -0.00008 0.00000 -0.00008 2.03932 a1 2.12159 -0.00001 0.00002 0.00000 0.00002 2.12161 a2 2.08160 -0.00049 -0.00004 0.00000 -0.00004 2.08156 a3 2.11866 -0.00020 0.00000 0.00000 0.00000 2.11865 a4 2.11673 0.00003 0.00005 0.00000 0.00005 2.11678 a5 2.15328 0.00031 0.00006 0.00000 0.00006 2.15334 a6 2.04846 0.00112 0.00018 0.00000 0.00018 2.04864 a7 1.93146 0.00014 -0.00012 0.00000 -0.00012 1.93135 a8 1.90902 -0.00035 0.00026 0.00000 0.00026 1.90928 a9 1.92054 -0.00091 -0.00039 0.00000 -0.00039 1.92015 a10 1.95723 0.00049 0.00018 0.00000 0.00018 1.95741 a11 1.99015 -0.00034 0.00033 0.00000 0.00033 1.99049 a12 1.90654 -0.00035 0.00036 0.00000 0.00036 1.90690 a13 1.91049 -0.00105 -0.00048 0.00000 -0.00048 1.91001 a14 2.11626 -0.00052 -0.00015 0.00000 -0.00015 2.11611 a15 2.05193 -0.00005 -0.00012 0.00000 -0.00012 2.05182 a16 2.11953 0.00006 0.00000 0.00000 0.00000 2.11953 a17 2.03656 0.00004 0.00004 0.00000 0.00004 2.03661 a18 2.05672 -0.00002 -0.00009 0.00000 -0.00009 2.05663 a19 1.80105 0.00019 0.00001 0.00000 0.00001 1.80106 a20 1.89286 0.00008 0.00044 0.00000 0.00044 1.89330 a21 1.99150 -0.00019 -0.00093 0.00000 -0.00093 1.99057 a22 1.96785 0.00006 0.00040 0.00000 0.00040 1.96825 a23 1.89287 0.00003 -0.00015 0.00000 -0.00015 1.89272 a24 1.96259 0.00001 -0.00037 0.00000 -0.00037 1.96221 a25 1.98467 -0.00001 0.00048 0.00000 0.00048 1.98514 a26 1.92632 0.00005 0.00012 0.00000 0.00012 1.92644 a27 1.95371 -0.00003 0.00007 0.00000 0.00007 1.95379 a28 1.96237 -0.00002 -0.00015 0.00000 -0.00015 1.96222 a29 1.87211 0.00001 -0.00017 0.00000 -0.00017 1.87195 a30 1.98335 -0.00001 0.00030 0.00000 0.00030 1.98365 a31 1.97592 -0.00002 -0.00015 0.00000 -0.00015 1.97577 a32 1.89920 0.00012 -0.00024 0.00000 -0.00024 1.89896 a33 1.93209 0.00008 -0.00067 0.00000 -0.00067 1.93142 a34 2.02343 0.00002 0.00125 0.00000 0.00125 2.02468 a35 1.90419 -0.00004 0.00013 0.00000 0.00013 1.90432 a36 2.00787 -0.00010 -0.00016 0.00000 -0.00016 2.00771 a37 1.93116 -0.00007 -0.00008 0.00000 -0.00008 1.93108 a38 1.90260 -0.00001 0.00010 0.00000 0.00010 1.90270 a39 1.89886 0.00002 0.00001 0.00000 0.00001 1.89887 a40 1.90232 -0.00001 -0.00012 0.00000 -0.00012 1.90220 d1 -0.00602 0.00193 0.00008 0.00000 0.00008 -0.00594 d2 0.01138 0.00078 -0.00020 0.00000 -0.00020 0.01118 d3 -0.02016 0.00213 0.00055 0.00000 0.00055 -0.01961 d4 3.05329 0.00103 0.00086 0.00000 0.00086 3.05416 d6 5.38008 -0.00012 -0.00013 0.00000 -0.00013 5.37995 d7 3.36634 -0.00012 -0.00038 0.00000 -0.00038 3.36595 d8 1.21948 0.00010 -0.00044 0.00000 -0.00044 1.21905 d10 3.53050 -0.00003 0.00170 0.00000 0.00170 3.53220 d11 1.46357 0.00025 0.00270 0.00000 0.00270 1.46627 d12 5.60912 -0.00035 0.00210 0.00000 0.00210 5.61122 d13 3.14523 -0.00004 0.00226 0.00000 0.00226 3.14749 d14 3.13860 -0.00013 0.00010 0.00000 0.00010 3.13870 d15 3.12983 0.00002 0.00028 0.00000 0.00028 3.13010 d16 3.16057 0.00000 -0.00031 0.00000 -0.00031 3.16026 d17 3.16281 -0.00022 -0.00061 0.00000 -0.00061 3.16220 d18 4.52067 -0.00092 -0.00012 0.00000 -0.00012 4.52054 d19 3.74989 -0.00003 0.00380 0.00000 0.00380 3.75369 d20 1.68766 0.00006 0.00404 0.00000 0.00404 1.69170 d21 5.81064 -0.00004 0.00439 0.00000 0.00439 5.81503 d22 2.73420 0.00009 0.00677 0.00000 0.00677 2.74097 d23 0.67562 0.00003 0.00712 0.00000 0.00712 0.68274 d24 4.81161 0.00013 0.00693 0.00000 0.00693 4.81854 d25 3.15171 -0.00003 -0.00018 0.00000 -0.00018 3.15153 d26 1.06887 -0.00013 -0.00032 0.00000 -0.00032 1.06855 d27 5.24037 0.00003 -0.00021 0.00000 -0.00021 5.24015 d28 3.08481 -0.00001 0.00037 0.00000 0.00037 3.08519 d29 1.02573 0.00001 0.00028 0.00000 0.00028 1.02602 d30 5.14208 0.00008 0.00008 0.00000 0.00008 5.14216 d31 3.06724 -0.00013 0.00653 0.00000 0.00653 3.07377 d32 1.02247 -0.00010 0.00718 0.00000 0.00718 1.02964 d33 5.16707 0.00028 0.00721 0.00000 0.00721 5.17427 d34 3.20271 0.00008 -0.00007 0.00000 -0.00007 3.20264 d35 1.10080 0.00001 -0.00013 0.00000 -0.00013 1.10067 d36 5.25242 0.00006 0.00004 0.00000 0.00004 5.25245 d37 2.07324 0.00008 -0.02653 0.00000 -0.02653 2.04671 d38 6.26907 0.00003 -0.02724 0.00000 -0.02724 6.24183 d39 4.18280 -0.00005 -0.02659 0.00000 -0.02659 4.15620 d5 6.46747 0.00095 0.00055 0.00000 0.00055 6.46801 d9 2.61799 -0.01784 0.00000 0.00000 0.00000 2.61799 Item Value Threshold Converged? Maximum Force 0.002126 0.002500 YES RMS Force 0.000381 0.001667 YES Maximum Displacement 0.027239 0.010000 NO RMS Displacement 0.004583 0.006667 YES Predicted change in Energy=-2.338108D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.367498( 1) 3 3 N 2 1.339237( 2) 1 121.559( 42) 4 4 C 3 1.346798( 3) 2 119.265( 43) 1 -0.340( 82) 0 5 5 C 4 1.360911( 4) 3 121.390( 44) 2 0.640( 83) 0 6 6 C 1 1.399945( 5) 2 121.283( 45) 3 -1.123( 84) 0 7 7 C 6 1.529896( 6) 1 123.377( 46) 2 174.990( 85) 0 8 8 Si 7 1.939117( 7) 6 117.378( 47) 1 370.590( 86) 0 9 9 C 8 1.901042( 8) 7 110.658( 48) 6 308.248( 87) 0 10 10 C 8 1.883906( 9) 7 109.394( 49) 6 192.855( 88) 0 11 11 C 8 1.881975( 10) 7 110.017( 50) 6 69.846( 89) 0 12 12 Si 7 1.960239( 11) 6 112.152( 51) 1 150.000( 90) 0 13 13 C 12 1.879701( 12) 7 114.047( 52) 6 202.380( 91) 0 14 14 C 12 1.888960( 13) 7 109.258( 53) 6 84.011( 92) 0 15 15 C 12 1.886731( 14) 7 109.435( 54) 6 321.500( 93) 0 16 16 C 3 1.495464( 15) 2 121.244( 55) 1 180.338( 94) 0 17 17 H 1 1.063087( 16) 2 117.560( 56) 3 179.834( 95) 0 18 18 H 2 1.068722( 17) 1 121.440( 57) 6 179.342( 96) 0 19 19 H 4 1.069502( 18) 3 116.689( 58) 2 181.070( 97) 0 20 20 H 5 1.064618( 19) 4 117.836( 59) 3 181.181( 98) 0 21 21 H 7 1.100828( 20) 6 103.193( 60) 1 259.008( 99) 0 22 22 H 9 1.087365( 21) 8 108.478( 61) 7 215.071(100) 0 23 23 H 9 1.087279( 22) 8 114.051( 62) 7 96.927(101) 0 24 24 H 9 1.088156( 23) 8 112.772( 63) 7 333.177(102) 0 25 25 H 10 1.087905( 24) 8 108.445( 64) 7 157.046(103) 0 26 26 H 10 1.088555( 25) 8 112.427( 65) 7 39.118(104) 0 27 27 H 10 1.082333( 26) 8 113.740( 66) 7 276.082(105) 0 28 28 H 11 1.088101( 27) 8 110.377( 67) 7 180.569(106) 0 29 29 H 11 1.087405( 28) 8 111.944( 68) 7 61.223(107) 0 30 30 H 11 1.088438( 29) 8 112.427( 69) 7 300.239(108) 0 31 31 H 13 1.089309( 30) 12 107.255( 70) 7 176.768(109) 0 32 32 H 13 1.085464( 31) 12 113.655( 71) 7 58.786(110) 0 33 33 H 13 1.084667( 32) 12 113.203( 72) 7 294.624(111) 0 34 34 H 14 1.088655( 33) 12 108.802( 73) 7 176.114(112) 0 35 35 H 14 1.088828( 34) 12 110.662( 74) 7 58.994(113) 0 36 36 H 14 1.085973( 35) 12 116.005( 75) 7 296.464(114) 0 37 37 H 15 1.088312( 36) 12 109.109( 76) 7 183.498(115) 0 38 38 H 15 1.084898( 37) 12 115.033( 77) 7 63.064(116) 0 39 39 H 15 1.088470( 38) 12 110.643( 78) 7 300.943(117) 0 40 40 H 16 1.079332( 39) 3 109.017( 79) 2 117.268(118) 0 41 41 H 16 1.077596( 40) 3 108.797( 80) 2 357.631(119) 0 42 42 H 16 1.079159( 41) 3 108.988( 81) 2 238.133(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.367498 3 7 0 1.141160 0.000000 2.068433 4 6 0 2.317074 -0.006977 1.411894 5 6 0 2.369713 -0.001040 0.052015 6 6 0 1.196186 0.023456 -0.726935 7 6 0 1.256811 -0.086941 -2.251638 8 14 0 -0.416072 0.049190 -3.222775 9 6 0 -1.702700 -1.158003 -2.514796 10 6 0 -0.151671 -0.502292 -5.004645 11 6 0 -1.072840 1.810447 -3.130808 12 14 0 2.794982 0.869345 -3.001360 13 6 0 2.594296 1.345256 -4.808708 14 6 0 4.319154 -0.243723 -2.922956 15 6 0 3.058424 2.477708 -2.050821 16 6 0 1.132945 -0.007536 3.563855 17 1 0 -0.942448 -0.002728 -0.491872 18 1 0 -0.911787 -0.007399 1.924954 19 1 0 3.202183 -0.024532 2.011985 20 1 0 3.329263 -0.026487 -0.408448 21 1 0 1.538776 -1.138211 -2.416410 22 1 0 -2.313930 -1.529559 -3.333763 23 1 0 -2.389915 -0.706268 -1.803567 24 1 0 -1.249490 -2.026473 -2.041041 25 1 0 -1.110346 -0.812552 -5.414788 26 1 0 0.515833 -1.358902 -5.079542 27 1 0 0.233147 0.277165 -5.649474 28 1 0 -2.016972 1.891147 -3.665660 29 1 0 -0.386346 2.524108 -3.580100 30 1 0 -1.253704 2.133257 -2.107197 31 1 0 3.477824 1.915642 -5.092664 32 1 0 1.733915 1.979033 -4.999240 33 1 0 2.541357 0.489215 -5.472705 34 1 0 5.151882 0.267270 -3.403185 35 1 0 4.151157 -1.164925 -3.478572 36 1 0 4.654282 -0.522829 -1.928407 37 1 0 3.873648 3.033529 -2.510054 38 1 0 3.305315 2.355628 -1.001467 39 1 0 2.172268 3.107120 -2.108557 40 1 0 1.601309 -0.914894 3.913562 41 1 0 0.111678 0.029769 3.905665 42 1 0 1.667072 0.858959 3.922297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367498 0.000000 3 N 2.362342 1.339237 0.000000 4 C 2.713361 2.317510 1.346798 0.000000 5 C 2.370284 2.710357 2.361204 1.360911 0.000000 6 C 1.399945 2.412066 2.796007 2.414934 1.408733 7 C 2.580117 3.832138 4.322493 3.814711 2.559834 8 Si 3.249894 4.609354 5.515819 5.380836 4.299694 9 C 3.250286 4.394584 5.516747 5.736056 4.950922 10 C 5.032074 6.393708 7.207783 6.892896 5.672604 11 C 3.772356 4.966233 5.933938 5.952369 5.026233 12 Si 4.192356 5.258765 5.403118 4.524726 3.203361 13 C 5.627056 6.832687 7.156562 6.371914 5.048721 14 C 5.220935 6.092823 5.922247 4.780722 3.565062 15 C 4.438340 5.213243 5.175248 4.325928 3.322714 16 C 3.739610 2.471357 1.495464 2.456236 3.723259 17 H 1.063087 2.084580 3.300998 3.774762 3.356520 18 H 2.129990 1.068722 2.057968 3.269369 3.778383 19 H 3.781886 3.266487 2.061942 1.069502 2.129563 20 H 3.354329 3.773418 3.305062 2.082920 1.064618 21 H 3.082595 4.240438 4.644075 4.067106 2.841960 22 H 4.336796 5.458542 6.592489 6.803361 5.977991 23 H 3.076258 4.033133 5.287692 5.743165 5.156994 24 H 3.135868 4.157638 5.168130 5.359245 4.645631 25 H 5.586863 6.920442 7.856724 7.681130 6.531103 26 H 5.283412 6.608860 7.302821 6.871020 5.622592 27 H 5.661072 7.026314 7.776079 7.367932 6.095022 28 H 4.591479 5.742586 6.813960 6.940345 6.053469 29 H 4.397443 5.567685 6.372623 6.215697 5.211957 30 H 3.250052 4.265685 5.265173 5.451153 4.727216 31 H 6.457567 7.582786 7.772451 6.881358 5.600830 32 H 5.649375 6.889005 7.363418 6.736984 5.462610 33 H 6.053786 7.313427 7.685613 6.906101 5.549085 34 H 6.180210 7.026574 6.789398 5.594313 4.444195 35 H 5.539821 6.486413 6.417663 5.349894 4.122283 36 H 5.065022 5.727013 5.346971 4.109289 3.068158 37 H 5.523388 6.264412 6.134438 5.200892 4.246719 38 H 4.180553 4.699584 4.433603 3.518925 2.745734 39 H 4.338082 5.143530 5.307035 4.702356 3.790477 40 H 4.326336 3.143829 2.110277 2.755898 4.041920 41 H 3.907374 2.540797 2.106215 3.329266 4.466574 42 H 4.347568 3.169217 2.109788 2.733947 4.026460 6 7 8 9 10 6 C 0.000000 7 C 1.529896 0.000000 8 Si 2.971406 1.939117 0.000000 9 C 3.604974 3.158343 1.901042 0.000000 10 C 4.515743 3.120157 1.883906 3.005827 0.000000 11 C 3.757716 3.130542 1.881975 3.096432 3.115859 12 Si 2.905974 1.960239 3.321528 4.957422 3.818023 13 C 4.512510 3.221593 3.641056 5.476542 3.315442 14 C 3.827117 3.138980 4.753741 6.104526 4.938478 15 C 3.353201 3.140630 4.398101 6.008491 5.283008 16 C 4.291368 5.817354 6.961394 6.805472 8.678376 17 H 2.151673 2.817908 2.781653 2.450482 4.608688 18 H 3.387774 4.706704 5.171851 4.654118 6.988707 19 H 3.395292 4.686880 6.363954 6.770109 7.791641 20 H 2.157300 2.774178 4.685477 5.571147 5.785180 21 H 2.078741 1.100828 2.425196 3.243030 3.156099 22 H 4.639863 4.000291 2.471160 1.087365 2.919330 23 H 3.814676 3.725982 2.545766 1.087279 3.911297 24 H 3.451146 3.176110 2.529715 1.088156 3.508743 25 H 5.291027 4.016897 2.455512 2.979962 1.087905 26 H 4.617249 3.188099 2.509732 3.397083 1.088555 27 H 5.022271 3.567317 2.522366 3.953912 1.082333 28 H 4.738012 4.077982 2.480289 3.274227 3.316742 29 H 4.110745 3.358921 2.500757 4.052851 3.353133 30 H 3.515445 3.354523 2.507883 3.346659 4.068882 31 H 5.276915 4.124884 4.705588 6.552139 4.362039 32 H 4.729274 3.470619 3.391543 5.274825 3.116478 33 H 4.954670 3.515294 3.741950 5.429049 2.907673 34 H 4.782185 4.077145 5.575143 7.057332 5.593261 35 H 4.208991 3.323350 4.732767 5.932669 4.613275 36 H 3.701404 3.440536 5.264132 6.415491 5.706211 37 H 4.405548 4.080680 5.274082 6.976003 5.910008 38 H 3.156393 3.424243 4.909438 6.302062 6.011979 39 H 3.517187 3.325742 4.158355 5.776823 5.178404 40 H 4.751719 6.230078 7.478408 7.231830 9.098219 41 H 4.757854 6.263971 7.147975 6.776805 8.930065 42 H 4.747120 6.259434 7.486472 7.540534 9.211466 11 12 13 14 15 11 C 0.000000 12 Si 3.982772 0.000000 13 C 4.059512 1.879701 0.000000 14 C 5.773770 1.888960 3.009328 0.000000 15 C 4.321915 1.886731 3.017251 3.123499 0.000000 16 C 7.279359 6.828860 8.606126 7.230935 6.434943 17 H 3.204464 4.585458 5.741141 5.801095 4.958816 18 H 5.375057 6.227149 7.711323 7.135883 6.143705 19 H 6.934788 5.108664 6.983388 5.064515 4.773705 20 H 5.492184 2.794845 4.667349 2.711056 3.006948 21 H 4.003185 2.439365 3.606220 2.964322 3.939270 22 H 3.568913 5.653868 5.876284 6.769044 6.823951 23 H 3.135301 5.549813 6.171060 6.817521 6.315317 24 H 3.992587 5.066135 5.814054 5.913186 6.232644 25 H 3.478231 4.889274 4.329878 6.001023 6.286551 26 H 4.045519 3.805056 3.421379 4.512177 5.509764 27 H 3.224939 3.731781 2.724469 4.939705 5.076897 28 H 1.088101 4.963897 4.782086 6.727242 5.358302 29 H 1.087405 3.632359 3.432695 5.498587 3.769255 30 H 1.088438 4.334612 4.767202 6.113285 4.326231 31 H 4.956661 2.436096 1.089309 3.174638 3.121638 32 H 3.375993 2.519682 1.085464 3.991875 3.270501 33 H 4.504726 2.513240 1.084667 3.193585 3.991335 34 H 6.418937 2.465550 3.111077 1.088655 3.331290 35 H 6.021953 2.491023 3.239458 1.088828 4.062180 36 H 6.299990 2.558588 4.003676 1.085973 3.400731 37 H 5.133128 2.467507 3.125830 3.333068 1.088312 38 H 4.898934 2.543432 4.002685 3.387715 1.084898 39 H 3.641027 2.488475 3.251629 4.062083 1.088470 40 H 8.012597 7.240477 9.064894 7.387498 7.014755 41 H 7.354308 7.457345 9.156102 8.025442 7.082051 42 H 7.626188 7.014934 8.793559 7.423404 6.343055 16 17 18 19 20 16 C 0.000000 17 H 4.555897 0.000000 18 H 2.620482 2.417025 0.000000 19 H 2.586568 4.842287 4.114926 0.000000 20 H 4.539093 4.272592 4.840623 2.423768 0.000000 21 H 6.099728 3.339107 5.111891 4.859823 2.910959 22 H 7.859684 3.505498 5.651290 7.827492 6.531640 23 H 6.458172 2.076216 4.071259 6.804025 5.925998 24 H 6.416148 2.567049 4.463162 6.344460 5.256451 25 H 9.289588 4.991904 7.386441 8.624143 6.737319 26 H 8.770138 5.001250 7.275137 7.699790 5.613362 27 H 9.261540 5.297285 7.665756 8.222175 6.094792 28 H 8.111280 3.848934 6.006736 7.946386 6.547440 29 H 7.730043 4.028809 6.081960 7.116496 5.510958 30 H 6.514593 2.696032 4.577943 6.440392 5.343579 31 H 9.172371 6.662300 8.497866 7.369958 5.073048 32 H 8.811028 5.604165 7.673989 7.438236 5.257625 33 H 9.159138 6.098164 8.179009 7.531349 5.151062 34 H 8.047796 6.759401 8.076670 5.762859 3.518051 35 H 7.748866 6.017964 7.494755 5.687466 3.375975 36 H 6.544485 5.801511 6.789343 4.228898 2.076609 37 H 7.324746 6.040422 7.198398 5.500131 3.751906 38 H 5.580851 4.885184 5.650821 3.841444 2.454937 39 H 6.554200 4.688953 5.956579 5.277010 3.748133 40 H 1.079332 5.168229 3.330729 2.640367 4.738656 41 H 1.077596 4.522230 2.229815 3.624941 5.382155 42 H 1.079159 5.199710 3.374977 2.605075 4.722526 21 22 23 24 25 21 H 0.000000 22 H 3.979703 0.000000 23 H 3.999596 1.739276 0.000000 24 H 2.950311 1.746736 1.760655 0.000000 25 H 4.014247 2.508661 3.832690 3.588194 0.000000 26 H 2.861362 3.329329 4.427337 3.576940 1.747955 27 H 3.763066 3.887721 4.758004 4.530535 1.745719 28 H 4.835388 3.449575 3.217614 4.310007 3.345356 29 H 4.298006 4.495384 4.195913 4.880728 3.876023 30 H 4.312315 4.005592 3.073446 4.160258 4.431535 31 H 4.499807 6.964737 7.219621 6.870238 5.347721 32 H 4.052937 5.609731 5.867635 5.804801 4.006924 33 H 3.604806 5.676648 6.261725 5.698730 3.877226 34 H 4.000455 7.679308 7.770795 6.935002 6.665438 35 H 2.820184 6.476981 6.767690 5.654710 5.617518 36 H 3.212977 7.179451 7.047691 6.093287 6.743125 37 H 4.781611 7.732166 7.329217 7.215963 6.933254 38 H 4.162888 7.218739 6.515690 6.405448 7.000916 39 H 4.303362 6.567031 5.953861 6.169826 6.088558 40 H 6.334218 8.260183 6.975597 6.694771 9.715023 41 H 6.585546 7.792585 6.276547 6.437718 9.437886 42 H 6.647131 8.614162 7.189895 7.238332 9.883782 26 27 28 29 30 26 H 0.000000 27 H 1.755407 0.000000 28 H 4.356258 3.406390 0.000000 29 H 4.259111 3.116863 1.751257 0.000000 30 H 4.915412 4.266560 1.752142 1.753430 0.000000 31 H 4.415451 3.677306 5.677123 4.194030 5.598904 32 H 3.554150 2.360394 3.981873 2.608941 4.160957 33 H 2.769993 2.324660 5.099920 4.036606 5.332167 34 H 5.191104 5.407391 7.355157 5.983025 6.796546 35 H 3.976973 4.705661 6.886246 5.848778 6.478518 36 H 5.268342 5.833761 7.304174 6.117176 6.480051 37 H 6.096773 5.541367 6.110636 4.421771 5.221353 38 H 6.181395 5.946612 5.969959 4.506228 4.696461 39 H 5.613901 4.930206 4.631726 3.008628 3.561698 40 H 9.069251 9.733680 8.854966 8.481302 7.327473 41 H 9.100862 9.559113 8.082131 7.906101 6.514863 42 H 9.342235 9.696052 8.497922 7.954571 6.819792 31 32 33 34 35 31 H 0.000000 32 H 1.747560 0.000000 33 H 1.748170 1.759457 0.000000 34 H 2.893776 4.142466 3.338715 0.000000 35 H 3.542395 4.247347 3.050279 1.748804 0.000000 36 H 4.164459 4.921166 4.248616 1.745518 1.751695 37 H 2.841869 3.447676 4.126237 3.175492 4.317644 38 H 4.118402 4.311997 4.905008 3.679579 4.387003 39 H 3.468283 3.133813 4.278685 4.314964 4.903398 40 H 9.625245 9.371789 9.537150 8.218204 7.823547 41 H 9.790678 9.258975 9.698879 8.881405 8.501273 42 H 9.255534 8.991822 9.442836 8.133676 8.064716 36 37 38 39 40 36 H 0.000000 37 H 3.687192 0.000000 38 H 3.311260 1.748825 0.000000 39 H 4.401066 1.749660 1.753335 0.000000 40 H 6.603254 7.875050 6.144710 7.264194 0.000000 41 H 7.414648 8.021000 6.299911 7.063072 1.763930 42 H 6.712935 7.139529 5.400677 6.456055 1.775093 41 42 41 H 0.000000 42 H 1.762692 0.000000 Interatomic angles: C1-C2-N3=121.5595 C2-N3-C4=119.2645 N3-C4-C5=121.39 C2-C1-C6=121.2826 C1-C6-C7=123.3771 C6-C7-Si8=117.3782 C7-Si8-C9=110.6579 C7-Si8-C10=109.3939 C9-Si8-C10=105.1497 C7-Si8-C11=110.0165 C9-Si8-C11=109.8705 C10-Si8-C11=111.6635 C6-C7-Si12=112.1516 Si8-C7-Si12=116.8181 C7-Si12-C13=114.0466 C7-Si12-C14=109.2576 C13-Si12-C14=105.9766 C7-Si12-C15=109.4354 C13-Si12-C15=106.4685 C14-Si12-C15=111.6377 C2-N3-C16=121.2443 C4-N3-C16=119.4877 C2-C1-H17=117.5604 C6-C1-H17=121.15 C1-C2-H18=121.4403 N3-C2-H18=116.9987 N3-C4-H19=116.6889 C5-C4-H19=121.9196 C4-C5-H20=117.8362 C6-C7-H21=103.193 Si8-C7-H21=102.3013 Si12-C7-H21=101.9843 Si8-C9-H22=108.478 Si8-C9-H23=114.0511 H22-C9-H23=106.2217 Si8-C9-H24=112.7723 H22-C9-H24=106.8167 H23-C9-H24=108.0619 Si8-C10-H25=108.4449 Si8-C10-H26=112.4265 H25-C10-H26=106.8579 Si8-C10-H27=113.7404 H25-C10-H27=107.1026 H26-C10-H27=107.9208 Si8-C11-H28=110.3768 Si8-C11-H29=111.9436 H28-C11-H29=107.2183 Si8-C11-H30=112.4268 H28-C11-H30=107.223 H29-C11-H30=107.3873 Si12-C13-H31=107.2546 Si12-C13-H32=113.655 H31-C13-H32=106.9427 Si12-C13-H33=113.2034 H31-C13-H33=107.0535 H32-C13-H33=108.3407 Si12-C14-H34=108.8025 Si12-C14-H35=110.6622 H34-C14-H35=106.8603 Si12-C14-H36=116.0055 H34-C14-H36=106.7724 H35-C14-H36=107.3075 Si12-C15-H37=109.1092 Si12-C15-H38=115.0335 H37-C15-H38=107.1663 Si12-C15-H39=110.6427 H37-C15-H39=106.9858 H38-C15-H39=107.5565 N3-C16-H40=109.0169 N3-C16-H41=108.7972 H40-C16-H41=109.7298 N3-C16-H42=108.9883 H40-C16-H42=110.6468 H41-C16-H42=109.6286 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.629961 1.205742 0.088299 2 6 0 -2.992272 1.191851 0.206474 3 7 0 -3.701484 0.072886 0.010286 4 6 0 -3.059308 -1.064582 -0.317802 5 6 0 -1.704578 -1.103391 -0.441401 6 6 0 -0.915218 0.042391 -0.220899 7 6 0 0.593574 0.023649 -0.473442 8 14 0 1.588832 1.632796 -0.048849 9 6 0 0.791467 3.150770 -0.869779 10 6 0 3.313716 1.517357 -0.797548 11 6 0 1.655828 1.875520 1.816204 12 14 0 1.408415 -1.682534 0.043773 13 6 0 3.251990 -1.575712 0.394622 14 6 0 1.219440 -2.917937 -1.372644 15 6 0 0.598053 -2.310705 1.627588 16 6 0 -5.191807 0.067394 0.134051 17 1 0 -1.131158 2.129591 0.255195 18 1 0 -3.539515 2.076218 0.452619 19 1 0 -3.667123 -1.929101 -0.482131 20 1 0 -1.257257 -2.027889 -0.721789 21 1 0 0.664102 -0.012890 -1.571401 22 1 0 1.581052 3.838208 -1.163628 23 1 0 0.128589 3.711477 -0.215276 24 1 0 0.240058 2.899773 -1.773678 25 1 0 3.704659 2.525373 -0.918403 26 1 0 3.307851 1.060477 -1.785566 27 1 0 4.019823 0.973617 -0.183379 28 1 0 2.204678 2.782677 2.060734 29 1 0 2.158556 1.050670 2.315538 30 1 0 0.665750 1.968717 2.258650 31 1 0 3.575730 -2.561982 0.724860 32 1 0 3.504855 -0.878081 1.186835 33 1 0 3.839943 -1.324800 -0.481652 34 1 0 1.734060 -3.839356 -1.105579 35 1 0 1.694891 -2.541364 -2.276903 36 1 0 0.201314 -3.191766 -1.632979 37 1 0 1.095801 -3.225368 1.943912 38 1 0 -0.460245 -2.534448 1.544240 39 1 0 0.718496 -1.588328 2.432841 40 1 0 -5.623148 -0.188358 -0.821717 41 1 0 -5.519308 1.050562 0.429580 42 1 0 -5.479071 -0.651592 0.885798 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5545210 0.3044777 0.2270146 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1418.1476073262 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65801789 A.U. after 9 cycles Convg = 0.6037D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000614202 0.008602190 -0.000526971 2 6 -0.000043115 -0.000001107 -0.000032051 3 7 0.000343899 -0.000078003 -0.000001880 4 6 -0.000064844 0.000022740 0.000059153 5 6 -0.000043773 0.000142908 -0.000096167 6 6 -0.000315208 -0.010972388 0.000827798 7 6 0.003550484 -0.001775715 0.000170637 8 14 -0.000042998 -0.000127335 -0.000053109 9 6 0.000043928 -0.000114519 -0.000068704 10 6 0.000011328 0.000041493 0.000005258 11 6 0.000056798 -0.000004570 0.000065095 12 14 -0.002976035 0.003993286 -0.000354502 13 6 -0.000018563 0.000076519 0.000008166 14 6 0.000133389 0.000074395 -0.000007652 15 6 -0.000083675 -0.000038245 0.000004642 16 6 -0.000176054 0.000035910 0.000002118 17 1 0.000058392 -0.000065436 0.000039251 18 1 -0.000013382 -0.000014172 0.000038301 19 1 -0.000014414 0.000006092 -0.000031736 20 1 0.000035352 0.000078817 -0.000016584 21 1 0.000393057 0.000178730 -0.000082984 22 1 -0.000018110 -0.000002630 0.000022800 23 1 0.000002435 0.000084219 -0.000003431 24 1 -0.000020585 -0.000023276 -0.000019680 25 1 -0.000004534 0.000030837 -0.000008124 26 1 0.000002160 -0.000029114 -0.000001390 27 1 0.000028776 -0.000026724 0.000019132 28 1 0.000005914 0.000025620 -0.000008379 29 1 0.000104409 0.000063051 0.000010181 30 1 0.000012849 -0.000004281 0.000010736 31 1 -0.000010059 0.000010657 -0.000001717 32 1 0.000003001 0.000003760 0.000000751 33 1 -0.000020186 -0.000061551 -0.000018613 34 1 0.000031248 -0.000071750 -0.000065754 35 1 0.000007435 -0.000011877 0.000061842 36 1 -0.000153354 -0.000097539 0.000070546 37 1 -0.000040461 0.000003287 -0.000031935 38 1 0.000020351 -0.000011769 0.000016856 39 1 -0.000158956 0.000061679 -0.000001338 40 1 0.000027621 0.000036600 -0.000011752 41 1 -0.000044263 -0.000015664 0.000022246 42 1 0.000003946 -0.000025122 -0.000011056 ------------------------------------------------------------------- Cartesian Forces: Max 0.010972388 RMS 0.001371979 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000079( 1) 3 N 2 0.000013( 2) 1 -0.000165( 42) 4 C 3 -0.000036( 3) 2 -0.000367( 43) 1 0.001188( 82) 0 5 C 4 0.000113( 4) 3 -0.000038( 44) 2 0.000476( 83) 0 6 C 1 0.000025( 5) 2 -0.000260( 45) 3 0.001368( 84) 0 7 C 6 0.000132( 6) 1 0.000381( 46) 2 0.000671( 85) 0 8 Si 7 -0.000149( 7) 6 0.000593( 47) 1 0.000771( 86) 0 9 C 8 0.000005( 8) 7 0.000135( 48) 6 -0.000126( 87) 0 10 C 8 -0.000014( 9) 7 -0.000140( 49) 6 -0.000014( 88) 0 11 C 8 0.000016( 10) 7 -0.000859( 50) 6 0.000105( 89) 0 12 Si 7 -0.000523( 11) 6 0.000034( 51) 1 -0.017863( 90) 0 13 C 12 0.000023( 12) 7 -0.000146( 52) 6 0.000120( 91) 0 14 C 12 0.000080( 13) 7 -0.000682( 53) 6 -0.000162( 92) 0 15 C 12 -0.000030( 14) 7 -0.000715( 54) 6 -0.000576( 93) 0 16 C 3 0.000002( 15) 2 -0.000476( 55) 1 -0.000030( 94) 0 17 H 1 -0.000070( 16) 2 -0.000016( 56) 3 -0.000117( 95) 0 18 H 2 0.000031( 17) 1 0.000052( 57) 6 0.000024( 96) 0 19 H 4 -0.000030( 18) 3 0.000037( 58) 2 -0.000010( 97) 0 20 H 5 0.000037( 19) 4 0.000002( 59) 3 -0.000142( 98) 0 21 H 7 -0.000058( 20) 6 0.000211( 60) 1 -0.000859( 99) 0 22 H 9 -0.000006( 21) 8 0.000053( 61) 7 -0.000025( 100) 0 23 H 9 0.000031( 22) 8 -0.000156( 62) 7 0.000038( 101) 0 24 H 9 0.000001( 23) 8 0.000046( 63) 7 -0.000055( 102) 0 25 H 10 -0.000002( 24) 8 -0.000003( 64) 7 0.000063( 103) 0 26 H 10 0.000024( 25) 8 0.000002( 65) 7 0.000031( 104) 0 27 H 10 -0.000020( 26) 8 0.000004( 66) 7 0.000072( 105) 0 28 H 11 0.000001( 27) 8 0.000046( 67) 7 -0.000030( 106) 0 29 H 11 0.000103( 28) 8 -0.000034( 68) 7 -0.000122( 107) 0 30 H 11 0.000007( 29) 8 -0.000023( 69) 7 0.000021( 108) 0 31 H 13 -0.000002( 30) 12 0.000013( 70) 7 -0.000026( 109) 0 32 H 13 0.000000( 31) 12 0.000000( 71) 7 0.000009( 110) 0 33 H 13 0.000061( 32) 12 -0.000044( 72) 7 0.000036( 111) 0 34 H 14 0.000019( 33) 12 0.000127( 73) 7 -0.000154( 112) 0 35 H 14 -0.000023( 34) 12 0.000052( 74) 7 -0.000103( 113) 0 36 H 14 0.000042( 35) 12 -0.000187( 75) 7 0.000308( 114) 0 37 H 15 -0.000015( 36) 12 -0.000030( 76) 7 0.000092( 115) 0 38 H 15 0.000022( 37) 12 -0.000018( 77) 7 0.000030( 116) 0 39 H 15 0.000165( 38) 12 -0.000063( 78) 7 0.000057( 117) 0 40 H 16 -0.000023( 39) 3 -0.000010( 79) 2 0.000080( 118) 0 41 H 16 0.000048( 40) 3 0.000015( 80) 2 0.000033( 119) 0 42 H 16 -0.000022( 41) 3 -0.000008( 81) 2 -0.000032( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.017862652 RMS 0.001653933 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 18 out of a maximum of 130 on scan point 6 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 9 10 11 12 13 14 15 17 18 Eigenvalues --- -0.00124 0.00140 0.00175 0.00318 0.00386 Eigenvalues --- 0.00458 0.00718 0.02091 0.03291 0.03616 Eigenvalues --- 0.04124 0.05415 0.07533 0.07624 0.07760 Eigenvalues --- 0.07812 0.07858 0.08026 0.08109 0.08178 Eigenvalues --- 0.08199 0.08538 0.08700 0.08867 0.09236 Eigenvalues --- 0.09453 0.10371 0.12203 0.12381 0.15665 Eigenvalues --- 0.16740 0.17340 0.17778 0.18322 0.18443 Eigenvalues --- 0.18642 0.19139 0.19542 0.19827 0.20003 Eigenvalues --- 0.20397 0.20528 0.20887 0.21768 0.22196 Eigenvalues --- 0.23036 0.24270 0.24385 0.26045 0.28271 Eigenvalues --- 0.29845 0.30024 0.30175 0.30341 0.31087 Eigenvalues --- 0.31258 0.31427 0.31690 0.31966 0.32332 Eigenvalues --- 0.32488 0.32640 0.32849 0.33421 0.33633 Eigenvalues --- 0.33733 0.34037 0.34114 0.34378 0.34982 Eigenvalues --- 0.35115 0.35168 0.35809 0.36400 0.37358 Eigenvalues --- 0.37643 0.38295 0.38321 0.38349 0.38398 Eigenvalues --- 0.38420 0.38479 0.38511 0.38523 0.38562 Eigenvalues --- 0.38613 0.38752 0.38873 0.39064 0.39189 Eigenvalues --- 0.39293 0.39479 0.39505 0.39756 0.40309 Eigenvalues --- 0.40705 0.40928 0.41155 0.41247 0.41318 Eigenvalues --- 0.41621 0.43703 0.44597 0.44753 0.47259 Eigenvalues --- 0.48179 0.48516 0.49272 0.51830 0.56219 Eigenvalues --- 0.57956 0.59922 0.61786 0.73962 0.80891 Eigenvalues --- 0.83584 2.07084 3.46287 24.159481000.00000 RFO step: Lambda=-1.25604472D-03. Quartic linear search produced a step of 0.04971. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.58420 -0.00008 0.00000 0.00001 0.00001 2.58421 r2 2.53079 0.00001 0.00000 -0.00003 -0.00003 2.53076 r3 2.54508 -0.00004 0.00000 -0.00006 -0.00006 2.54502 r4 2.57175 0.00011 0.00000 0.00001 0.00001 2.57176 r5 2.64551 0.00002 0.00000 0.00010 0.00011 2.64562 r6 2.89108 0.00013 0.00001 0.00027 0.00028 2.89137 r7 3.66440 -0.00015 0.00000 -0.00001 -0.00001 3.66439 r8 3.59245 0.00000 0.00001 0.00029 0.00030 3.59275 r9 3.56007 -0.00001 -0.00001 -0.00011 -0.00012 3.55995 r10 3.55642 0.00002 0.00000 0.00006 0.00006 3.55648 r11 3.70431 -0.00052 0.00000 -0.00026 -0.00026 3.70406 r12 3.55212 0.00002 0.00000 0.00003 0.00003 3.55215 r13 3.56962 0.00008 0.00000 0.00013 0.00013 3.56975 r14 3.56541 -0.00003 0.00000 -0.00017 -0.00017 3.56523 r15 2.82602 0.00000 0.00000 -0.00001 -0.00001 2.82601 r16 2.00894 -0.00007 0.00000 -0.00004 -0.00004 2.00890 r17 2.01959 0.00003 0.00000 -0.00001 -0.00001 2.01959 r18 2.02107 -0.00003 0.00000 0.00001 0.00001 2.02107 r19 2.01184 0.00004 0.00000 -0.00014 -0.00014 2.01170 r20 2.08026 -0.00006 0.00000 0.00000 0.00000 2.08026 r21 2.05482 -0.00001 0.00000 -0.00008 -0.00009 2.05474 r22 2.05466 0.00003 0.00001 0.00024 0.00025 2.05491 r23 2.05632 0.00000 0.00000 -0.00010 -0.00010 2.05621 r24 2.05584 0.00000 0.00000 0.00002 0.00002 2.05587 r25 2.05707 0.00002 0.00000 0.00003 0.00004 2.05711 r26 2.04531 -0.00002 0.00000 -0.00009 -0.00009 2.04522 r27 2.05621 0.00000 0.00000 -0.00001 -0.00001 2.05620 r28 2.05490 0.00010 0.00000 -0.00001 -0.00001 2.05488 r29 2.05685 0.00001 0.00000 0.00004 0.00004 2.05689 r30 2.05850 0.00000 0.00000 0.00000 0.00000 2.05849 r31 2.05123 0.00000 0.00000 -0.00002 -0.00002 2.05121 r32 2.04972 0.00006 0.00000 0.00003 0.00003 2.04976 r33 2.05726 0.00002 0.00000 0.00006 0.00006 2.05732 r34 2.05759 -0.00002 0.00000 0.00002 0.00002 2.05761 r35 2.05219 0.00004 -0.00001 -0.00021 -0.00022 2.05197 r36 2.05661 -0.00002 0.00000 -0.00002 -0.00002 2.05659 r37 2.05016 0.00002 0.00000 0.00008 0.00008 2.05024 r38 2.05691 0.00017 0.00000 0.00002 0.00002 2.05693 r39 2.03964 -0.00002 0.00000 -0.00006 -0.00006 2.03958 r40 2.03636 0.00005 0.00000 -0.00001 -0.00001 2.03635 r41 2.03932 -0.00002 0.00000 0.00007 0.00007 2.03938 a1 2.12161 -0.00016 0.00000 0.00003 0.00003 2.12164 a2 2.08156 -0.00037 0.00000 -0.00006 -0.00006 2.08150 a3 2.11865 -0.00004 0.00000 0.00001 0.00001 2.11866 a4 2.11678 -0.00026 0.00000 0.00009 0.00009 2.11687 a5 2.15334 0.00038 0.00000 -0.00001 -0.00001 2.15333 a6 2.04864 0.00059 0.00001 0.00040 0.00041 2.04904 a7 1.93135 0.00013 -0.00001 -0.00002 -0.00003 1.93132 a8 1.90928 -0.00014 0.00001 0.00018 0.00019 1.90947 a9 1.92015 -0.00086 -0.00002 -0.00061 -0.00062 1.91953 a10 1.95741 0.00003 0.00001 0.00043 0.00044 1.95785 a11 1.99049 -0.00015 0.00002 -0.00004 -0.00002 1.99047 a12 1.90690 -0.00068 0.00002 0.00094 0.00096 1.90787 a13 1.91001 -0.00072 -0.00002 -0.00079 -0.00082 1.90919 a14 2.11611 -0.00048 -0.00001 0.00011 0.00010 2.11621 a15 2.05182 -0.00002 -0.00001 -0.00018 -0.00018 2.05163 a16 2.11953 0.00005 0.00000 -0.00002 -0.00002 2.11951 a17 2.03661 0.00004 0.00000 0.00001 0.00001 2.03662 a18 2.05663 0.00000 0.00000 -0.00012 -0.00013 2.05650 a19 1.80106 0.00021 0.00000 0.00016 0.00016 1.80121 a20 1.89330 0.00005 0.00002 0.00066 0.00068 1.89398 a21 1.99057 -0.00016 -0.00005 -0.00188 -0.00193 1.98864 a22 1.96825 0.00005 0.00002 0.00096 0.00098 1.96923 a23 1.89272 0.00000 -0.00001 -0.00013 -0.00014 1.89259 a24 1.96221 0.00000 -0.00002 -0.00039 -0.00041 1.96180 a25 1.98514 0.00000 0.00002 0.00048 0.00051 1.98565 a26 1.92644 0.00005 0.00001 0.00022 0.00022 1.92666 a27 1.95379 -0.00003 0.00000 0.00012 0.00013 1.95391 a28 1.96222 -0.00002 -0.00001 -0.00033 -0.00034 1.96188 a29 1.87195 0.00001 -0.00001 -0.00014 -0.00015 1.87180 a30 1.98365 0.00000 0.00001 0.00029 0.00031 1.98396 a31 1.97577 -0.00004 -0.00001 -0.00017 -0.00018 1.97560 a32 1.89896 0.00013 -0.00001 -0.00047 -0.00048 1.89848 a33 1.93142 0.00005 -0.00003 -0.00065 -0.00068 1.93074 a34 2.02468 -0.00019 0.00006 0.00156 0.00162 2.02630 a35 1.90432 -0.00003 0.00001 0.00040 0.00040 1.90472 a36 2.00771 -0.00002 -0.00001 -0.00059 -0.00060 2.00711 a37 1.93108 -0.00006 0.00000 0.00000 0.00000 1.93108 a38 1.90270 -0.00001 0.00000 -0.00009 -0.00009 1.90262 a39 1.89887 0.00001 0.00000 -0.00001 -0.00001 1.89886 a40 1.90220 -0.00001 -0.00001 0.00010 0.00009 1.90230 d1 -0.00594 0.00119 0.00000 0.00025 0.00026 -0.00568 d2 0.01118 0.00048 -0.00001 -0.00042 -0.00043 0.01075 d3 -0.01961 0.00137 0.00003 0.00066 0.00069 -0.01892 d4 3.05416 0.00067 0.00004 0.00130 0.00134 3.05550 d6 5.37995 -0.00013 -0.00001 0.00124 0.00123 5.38118 d7 3.36595 -0.00001 -0.00002 0.00069 0.00067 3.36663 d8 1.21905 0.00011 -0.00002 0.00084 0.00082 1.21986 d10 3.53220 0.00012 0.00008 -0.00065 -0.00057 3.53163 d11 1.46627 -0.00016 0.00013 0.00088 0.00101 1.46728 d12 5.61122 -0.00058 0.00010 0.00019 0.00029 5.61152 d13 3.14749 -0.00003 0.00011 -0.00212 -0.00201 3.14548 d14 3.13870 -0.00012 0.00000 -0.00033 -0.00033 3.13837 d15 3.13010 0.00002 0.00001 0.00041 0.00042 3.13052 d16 3.16026 -0.00001 -0.00002 -0.00035 -0.00036 3.15990 d17 3.16220 -0.00014 -0.00003 -0.00034 -0.00037 3.16183 d18 4.52054 -0.00086 -0.00001 -0.00037 -0.00038 4.52017 d19 3.75369 -0.00002 0.00019 0.00979 0.00998 3.76368 d20 1.69170 0.00004 0.00020 0.01041 0.01061 1.70231 d21 5.81503 -0.00005 0.00022 0.01084 0.01106 5.82609 d22 2.74097 0.00006 0.00034 0.00685 0.00719 2.74816 d23 0.68274 0.00003 0.00035 0.00715 0.00751 0.69024 d24 4.81854 0.00007 0.00034 0.00703 0.00737 4.82591 d25 3.15153 -0.00003 -0.00001 -0.00047 -0.00047 3.15105 d26 1.06855 -0.00012 -0.00002 -0.00073 -0.00074 1.06780 d27 5.24015 0.00002 -0.00001 -0.00054 -0.00055 5.23961 d28 3.08519 -0.00003 0.00002 0.00296 0.00298 3.08817 d29 1.02602 0.00001 0.00001 0.00286 0.00287 1.02889 d30 5.14216 0.00004 0.00000 0.00270 0.00270 5.14486 d31 3.07377 -0.00015 0.00032 0.00779 0.00811 3.08188 d32 1.02964 -0.00010 0.00036 0.00871 0.00907 1.03871 d33 5.17427 0.00031 0.00036 0.00847 0.00883 5.18310 d34 3.20264 0.00009 0.00000 -0.00181 -0.00181 3.20083 d35 1.10067 0.00003 -0.00001 -0.00179 -0.00180 1.09887 d36 5.25245 0.00006 0.00000 -0.00137 -0.00137 5.25108 d37 2.04671 0.00008 -0.00132 0.02418 0.02286 2.06957 d38 6.24183 0.00003 -0.00135 0.02481 0.02345 6.26529 d39 4.15620 -0.00003 -0.00132 0.02420 0.02288 4.17909 d5 6.46801 0.00077 0.00003 0.00077 0.00080 6.46881 d9 2.61799 -0.01786 0.00000 0.00000 0.00000 2.61799 Item Value Threshold Converged? Maximum Force 0.001368 0.002500 YES RMS Force 0.000278 0.001667 YES Maximum Displacement 0.023454 0.010000 NO RMS Displacement 0.004451 0.006667 YES Predicted change in Energy=-7.925350D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.367505( 1) 3 3 N 2 1.339221( 2) 1 121.561( 42) 4 4 C 3 1.346765( 3) 2 119.261( 43) 1 -0.325( 82) 0 5 5 C 4 1.360915( 4) 3 121.390( 44) 2 0.616( 83) 0 6 6 C 1 1.400001( 5) 2 121.288( 45) 3 -1.084( 84) 0 7 7 C 6 1.530047( 6) 1 123.377( 46) 2 175.067( 85) 0 8 8 Si 7 1.939112( 7) 6 117.402( 47) 1 370.636( 86) 0 9 9 C 8 1.901201( 8) 7 110.656( 48) 6 308.319( 87) 0 10 10 C 8 1.883843( 9) 7 109.405( 49) 6 192.893( 88) 0 11 11 C 8 1.882006( 10) 7 109.981( 50) 6 69.893( 89) 0 12 12 Si 7 1.960104( 11) 6 112.177( 51) 1 150.000( 90) 0 13 13 C 12 1.879716( 12) 7 114.045( 52) 6 202.348( 91) 0 14 14 C 12 1.889028( 13) 7 109.313( 53) 6 84.069( 92) 0 15 15 C 12 1.886639( 14) 7 109.389( 54) 6 321.516( 93) 0 16 16 C 3 1.495458( 15) 2 121.250( 55) 1 180.223( 94) 0 17 17 H 1 1.063065( 16) 2 117.550( 56) 3 179.815( 95) 0 18 18 H 2 1.068719( 17) 1 121.439( 57) 6 179.366( 96) 0 19 19 H 4 1.069505( 18) 3 116.690( 58) 2 181.049( 97) 0 20 20 H 5 1.064543( 19) 4 117.829( 59) 3 181.159( 98) 0 21 21 H 7 1.100826( 20) 6 103.202( 60) 1 258.986( 99) 0 22 22 H 9 1.087319( 21) 8 108.517( 61) 7 215.643(100) 0 23 23 H 9 1.087411( 22) 8 113.941( 62) 7 97.535(101) 0 24 24 H 9 1.088102( 23) 8 112.829( 63) 7 333.811(102) 0 25 25 H 10 1.087918( 24) 8 108.437( 64) 7 157.458(103) 0 26 26 H 10 1.088574( 25) 8 112.403( 65) 7 39.548(104) 0 27 27 H 10 1.082285( 26) 8 113.769( 66) 7 276.504(105) 0 28 28 H 11 1.088096( 27) 8 110.389( 67) 7 180.542(106) 0 29 29 H 11 1.087397( 28) 8 111.951( 68) 7 61.181(107) 0 30 30 H 11 1.088460( 29) 8 112.407( 69) 7 300.207(108) 0 31 31 H 13 1.089307( 30) 12 107.246( 70) 7 176.939(109) 0 32 32 H 13 1.085453( 31) 12 113.673( 71) 7 58.951(110) 0 33 33 H 13 1.084685( 32) 12 113.193( 72) 7 294.779(111) 0 34 34 H 14 1.088686( 33) 12 108.775( 73) 7 176.579(112) 0 35 35 H 14 1.088841( 34) 12 110.623( 74) 7 59.514(113) 0 36 36 H 14 1.085856( 35) 12 116.098( 75) 7 296.970(114) 0 37 37 H 15 1.088300( 36) 12 109.132( 76) 7 183.394(115) 0 38 38 H 15 1.084942( 37) 12 114.999( 77) 7 62.961(116) 0 39 39 H 15 1.088479( 38) 12 110.643( 78) 7 300.865(117) 0 40 40 H 16 1.079300( 39) 3 109.012( 79) 2 118.577(118) 0 41 41 H 16 1.077593( 40) 3 108.797( 80) 2 358.975(119) 0 42 42 H 16 1.079195( 41) 3 108.994( 81) 2 239.444(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.367505 3 7 0 1.141126 0.000000 2.068466 4 6 0 2.316990 -0.006674 1.411904 5 6 0 2.369589 -0.000928 0.052018 6 6 0 1.196185 0.022633 -0.727072 7 6 0 1.256482 -0.086112 -2.252058 8 14 0 -0.415766 0.054716 -3.223608 9 6 0 -1.705986 -1.149070 -2.515936 10 6 0 -0.152567 -0.496363 -5.005714 11 6 0 -1.067125 1.817951 -3.130433 12 14 0 2.795543 0.868598 -3.001609 13 6 0 2.595018 1.345558 -4.808714 14 6 0 4.318830 -0.246082 -2.927336 15 6 0 3.060824 2.475067 -2.048566 16 6 0 1.133013 -0.004970 3.563893 17 1 0 -0.942517 -0.003038 -0.491691 18 1 0 -0.911798 -0.007158 1.924939 19 1 0 3.202137 -0.023897 2.011954 20 1 0 3.329137 -0.025766 -0.408312 21 1 0 1.537359 -1.137451 -2.418228 22 1 0 -2.311840 -1.527105 -3.335872 23 1 0 -2.397788 -0.691215 -1.812914 24 1 0 -1.256058 -2.013697 -2.032251 25 1 0 -1.113258 -0.796976 -5.418353 26 1 0 0.506878 -1.359265 -5.080044 27 1 0 0.241094 0.280056 -5.648789 28 1 0 -2.010695 1.902298 -3.665702 29 1 0 -0.378123 2.530010 -3.578407 30 1 0 -1.247542 2.140050 -2.106496 31 1 0 3.480636 1.912368 -5.093317 32 1 0 1.737058 1.982765 -4.998660 33 1 0 2.538246 0.489699 -5.472659 34 1 0 5.153233 0.268857 -3.400458 35 1 0 4.151883 -1.161803 -3.492276 36 1 0 4.651214 -0.535245 -1.934870 37 1 0 3.877657 3.030256 -2.505669 38 1 0 3.306095 2.350423 -0.999087 39 1 0 2.175788 3.106077 -2.106227 40 1 0 1.621036 -0.901257 3.915166 41 1 0 0.111151 0.010075 3.905620 42 1 0 1.648083 0.873635 3.920851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367505 0.000000 3 N 2.362354 1.339221 0.000000 4 C 2.713294 2.317425 1.346765 0.000000 5 C 2.370160 2.710251 2.361183 1.360915 0.000000 6 C 1.400001 2.412182 2.796172 2.415012 1.408692 7 C 2.580296 3.832414 4.322921 3.815181 2.560279 8 Si 3.250769 4.610225 5.516607 5.381422 4.300119 9 C 3.249721 4.394527 5.517531 5.737363 4.952064 10 C 5.032577 6.394340 7.208609 6.893790 5.673393 11 C 3.774031 4.967409 5.933790 5.950993 5.024671 12 Si 4.192753 5.259152 5.403445 4.524843 3.203458 13 C 5.627467 6.833033 7.156811 6.371964 5.048818 14 C 5.223231 6.095778 5.925908 4.784734 3.568779 15 C 4.437479 5.211923 5.173118 4.322867 3.319760 16 C 3.739663 2.471409 1.495458 2.456188 3.723225 17 H 1.063065 2.084457 3.300906 3.774663 3.356438 18 H 2.129981 1.068719 2.057948 3.269294 3.778277 19 H 3.781826 3.266430 2.061924 1.069505 2.129557 20 H 3.354182 3.773240 3.304918 2.082784 1.064543 21 H 3.083034 4.241350 4.645559 4.068955 2.843661 22 H 4.336438 5.458792 6.592563 6.802879 5.976855 23 H 3.084449 4.042553 5.297811 5.753016 5.165497 24 H 3.124532 4.146203 5.159200 5.353225 4.641199 25 H 5.588655 6.922600 7.859381 7.683983 6.533672 26 H 5.283121 6.608738 7.304181 6.873965 5.626085 27 H 5.660864 7.026020 7.774607 7.365117 6.091687 28 H 4.593365 5.744111 6.814205 6.939389 6.052322 29 H 4.398741 5.568301 6.371517 6.213019 5.209179 30 H 3.251692 4.266716 5.264585 5.449170 4.725104 31 H 6.458627 7.583812 7.773133 6.881475 5.600857 32 H 5.651136 6.890341 7.364154 6.737175 5.463011 33 H 6.052478 7.312342 7.685071 6.905979 5.548983 34 H 6.179904 7.025779 6.788109 5.592765 4.443090 35 H 5.548325 6.496568 6.429331 5.362102 4.133548 36 H 5.065965 5.729394 5.351065 4.114472 3.072300 37 H 5.522414 6.262600 6.131376 5.196730 4.243125 38 H 4.177670 4.696330 4.429612 3.513846 2.740568 39 H 4.337968 5.142819 5.305309 4.699618 3.788015 40 H 4.332268 3.151285 2.110184 2.747899 4.036686 41 H 3.907214 2.540567 2.106202 3.329358 4.466645 42 H 4.341945 3.162118 2.109875 2.741750 4.031538 6 7 8 9 10 6 C 0.000000 7 C 1.530047 0.000000 8 Si 2.971886 1.939112 0.000000 9 C 3.604930 3.158438 1.901201 0.000000 10 C 4.516112 3.120312 1.883843 3.006349 0.000000 11 C 3.757909 3.129880 1.882006 3.096605 3.115950 12 Si 2.906393 1.960104 3.320271 4.956877 3.817186 13 C 4.512945 3.221467 3.639184 5.475275 3.313715 14 C 3.829397 3.139994 4.753384 6.105984 4.937174 15 C 3.352261 3.139537 4.396078 6.006270 5.282045 16 C 4.291519 5.817827 6.962216 6.806850 8.679421 17 H 2.151769 2.818047 2.782835 2.448233 4.609099 18 H 3.387867 4.706908 5.172757 4.653609 6.989257 19 H 3.395331 4.687349 6.364473 6.771815 7.792621 20 H 2.157182 2.774696 4.685795 5.572823 5.786176 21 H 2.078991 1.100826 2.425819 3.244837 3.156252 22 H 4.638293 3.998004 2.471812 1.087319 2.917750 23 H 3.821685 3.729972 2.544578 1.087411 3.908063 24 H 3.444361 3.174390 2.530563 1.088102 3.515890 25 H 5.292769 4.018261 2.455357 2.983172 1.087918 26 H 4.618782 3.190662 2.509376 3.393464 1.088574 27 H 5.020136 3.564110 2.522648 3.955792 1.082285 28 H 4.738435 4.077574 2.480485 3.275005 3.316903 29 H 4.110413 3.357861 2.500876 4.053109 3.353657 30 H 3.515404 3.353673 2.507670 3.346061 4.068797 31 H 5.277681 4.124747 4.704108 6.551056 4.360025 32 H 4.730870 3.472036 3.391583 5.275117 3.117179 33 H 4.953774 3.513794 3.738132 5.425981 2.903589 34 H 4.781825 4.077928 5.575921 7.059872 5.595885 35 H 4.217273 3.328453 4.734503 5.938689 4.611029 36 H 3.702328 3.438973 5.261482 6.413144 5.701571 37 H 4.404486 4.080028 5.272833 6.974522 5.910159 38 H 3.153462 3.421630 4.906222 6.298273 6.009958 39 H 3.517005 3.325126 4.156381 5.774281 5.177436 40 H 4.752309 6.231533 7.484954 7.244968 9.104488 41 H 4.758076 6.264027 7.148813 6.773625 8.929609 42 H 4.746746 6.259334 7.481536 7.534809 9.208843 11 12 13 14 15 11 C 0.000000 12 Si 3.979707 0.000000 13 C 4.055992 1.879716 0.000000 14 C 5.771480 1.889028 3.007396 0.000000 15 C 4.317661 1.886639 3.018474 3.124014 0.000000 16 C 7.278575 6.828832 8.605925 7.234888 6.431697 17 H 3.208502 4.586124 5.741912 5.802862 4.958992 18 H 5.376982 6.227536 7.711660 7.138706 6.142631 19 H 6.932759 5.108589 6.983232 5.068822 4.769970 20 H 5.489658 2.794601 4.667227 2.715421 3.002764 21 H 4.003120 2.438769 3.605330 2.964845 3.938005 22 H 3.575041 5.651238 5.873561 6.765627 6.822027 23 H 3.130884 5.551279 6.168580 6.822978 6.314849 24 H 3.990391 5.065841 5.815852 5.916503 6.227739 25 H 3.474845 4.888100 4.325902 6.001352 6.283684 26 H 4.046377 3.810676 3.427830 4.517112 5.514943 27 H 3.227797 3.725474 2.716980 4.930625 5.072530 28 H 1.088096 4.960795 4.777973 6.724850 5.353830 29 H 1.087397 3.628380 3.428724 5.494719 3.764277 30 H 1.088460 4.331784 4.764291 6.111619 4.321759 31 H 4.954185 2.435991 1.089307 3.170639 3.124642 32 H 3.373555 2.519916 1.085453 3.990450 3.270745 33 H 4.499886 2.513137 1.084685 3.192260 3.992391 34 H 6.416031 2.465253 3.112384 1.088686 3.327635 35 H 6.020623 2.490569 3.231671 1.088841 4.062207 36 H 6.298118 2.559730 4.003042 1.085856 3.406500 37 H 5.129414 2.467731 3.128481 3.332691 1.088300 38 H 4.893997 2.542944 4.003579 3.389043 1.084942 39 H 3.636585 2.488397 3.252479 4.062489 1.088479 40 H 8.016281 7.235580 9.061065 7.384251 7.002760 41 H 7.359537 7.460083 9.159298 8.028665 7.087248 42 H 7.614768 7.016918 8.793447 7.435342 6.339902 16 17 18 19 20 16 C 0.000000 17 H 4.555831 0.000000 18 H 2.620578 2.416829 0.000000 19 H 2.586531 4.842193 4.114889 0.000000 20 H 4.538921 4.272528 4.840448 2.423597 0.000000 21 H 6.101786 3.338896 5.112635 4.861894 2.913087 22 H 7.860704 3.505309 5.652123 7.827057 6.530333 23 H 6.468968 2.082554 4.080153 6.814257 5.934088 24 H 6.407766 2.552329 4.450176 6.339590 5.254813 25 H 9.292672 4.993144 7.388392 8.627268 6.740189 26 H 8.771762 4.999308 7.273969 7.703510 5.618580 27 H 9.260145 5.298749 7.666356 8.218708 6.090332 28 H 8.110957 3.853006 6.009066 7.944786 6.545367 29 H 7.728008 4.032702 6.083490 7.112864 5.506838 30 H 6.513176 2.700641 4.579924 6.437697 5.340466 31 H 9.172503 6.663935 8.499058 7.369638 5.072336 32 H 8.810975 5.606809 7.675446 7.437867 5.257396 33 H 9.158529 6.096601 8.177660 7.531532 5.151585 34 H 8.046076 6.759662 8.075931 5.760790 3.516685 35 H 7.761531 6.024878 7.504685 5.700299 3.387968 36 H 6.549452 5.801365 6.791473 4.235413 2.082747 37 H 7.320195 6.040783 7.196879 5.494825 3.746872 38 H 5.575926 4.883332 5.647897 3.835958 2.448636 39 H 6.551050 4.690112 5.956151 5.273476 3.744539 40 H 1.079300 5.176774 3.343002 2.625233 4.730386 41 H 1.077593 4.521807 2.229309 3.625095 5.382075 42 H 1.079195 5.191367 3.363398 2.620025 4.730382 21 22 23 24 25 21 H 0.000000 22 H 3.976208 0.000000 23 H 4.006359 1.739396 0.000000 24 H 2.952958 1.746676 1.760857 0.000000 25 H 4.017766 2.511257 3.828889 3.600901 0.000000 26 H 2.862927 3.318958 4.422388 3.581238 1.747989 27 H 3.758478 3.890102 4.756154 4.536752 1.745672 28 H 4.835799 3.458364 3.210759 4.309601 3.341147 29 H 4.297133 4.500918 4.191933 4.879205 3.872294 30 H 4.312176 4.011498 3.070068 4.154419 4.428606 31 H 4.498202 6.962138 7.217725 6.871708 5.343225 32 H 4.053919 5.610492 5.864819 5.807756 4.003424 33 H 3.602629 5.670687 6.257213 5.700889 3.871945 34 H 4.002128 7.678344 7.775600 6.939817 6.669094 35 H 2.826642 6.475926 6.777898 5.665970 5.618236 36 H 3.208174 7.171521 7.051782 6.090251 6.740348 37 H 4.780631 7.731019 7.328743 7.212532 6.931138 38 H 4.160247 7.215052 6.515225 6.397359 6.997622 39 H 4.302612 6.566370 5.951728 6.164019 6.084557 40 H 6.338349 8.272651 7.000426 6.699773 9.726346 41 H 6.583460 7.789288 6.283965 6.420531 9.438590 42 H 6.651365 8.608401 7.189846 7.225658 9.881127 26 27 28 29 30 26 H 0.000000 27 H 1.755416 0.000000 28 H 4.356183 3.410991 0.000000 29 H 4.261995 3.119648 1.751266 0.000000 30 H 4.915809 4.268894 1.752156 1.753419 0.000000 31 H 4.421198 3.669826 5.673879 4.191235 5.597196 32 H 3.562180 2.357921 3.978555 2.605875 4.158989 33 H 2.774755 2.313412 5.094447 4.031906 5.327936 34 H 5.201961 5.402243 7.352575 5.978326 6.793057 35 H 3.980710 4.692949 6.884487 5.844472 6.478920 36 H 5.267508 5.822978 7.301947 6.114837 6.479350 37 H 6.103888 5.537816 6.106608 4.417316 5.217228 38 H 6.184788 5.941412 5.964889 4.500955 4.691078 39 H 5.618552 4.927391 4.626844 3.003603 3.557021 40 H 9.075511 9.734936 8.861092 8.480793 7.330668 41 H 9.098013 9.559106 8.087500 7.912024 6.521379 42 H 9.343676 9.690715 8.485316 7.942792 6.805686 31 32 33 34 35 31 H 0.000000 32 H 1.747564 0.000000 33 H 1.748138 1.759495 0.000000 34 H 2.892141 4.142703 3.343792 0.000000 35 H 3.530500 4.241330 3.041907 1.748691 0.000000 36 H 4.163755 4.921330 4.246304 1.745438 1.751406 37 H 2.846617 3.448828 4.129345 3.170657 4.315316 38 H 4.121296 4.312034 4.905582 3.675789 4.389428 39 H 3.471351 3.133766 4.278981 4.311616 4.903150 40 H 9.619114 9.369490 9.534531 8.207554 7.832194 41 H 9.795561 9.263978 9.699121 8.880785 8.510563 42 H 9.257021 8.988646 9.443401 8.139619 8.084953 36 37 38 39 40 36 H 0.000000 37 H 3.692831 0.000000 38 H 3.318451 1.748898 0.000000 39 H 4.406396 1.749760 1.753387 0.000000 40 H 6.598398 7.859787 6.128844 7.254216 0.000000 41 H 7.417605 8.025752 6.304050 7.070379 1.763624 42 H 6.730022 7.135977 5.397749 6.448871 1.775107 41 42 41 H 0.000000 42 H 1.762988 0.000000 Interatomic angles: C1-C2-N3=121.5612 C2-N3-C4=119.2609 N3-C4-C5=121.3903 C2-C1-C6=121.2878 C1-C6-C7=123.3767 C6-C7-Si8=117.4016 C7-Si8-C9=110.6563 C7-Si8-C10=109.4047 C9-Si8-C10=105.1719 C7-Si8-C11=109.9807 C9-Si8-C11=109.8714 C10-Si8-C11=111.6698 C6-C7-Si12=112.1767 Si8-C7-Si12=116.7543 C7-Si12-C13=114.0453 C7-Si12-C14=109.3127 C13-Si12-C14=105.8757 C7-Si12-C15=109.3886 C13-Si12-C15=106.5338 C14-Si12-C15=111.6666 C2-N3-C16=121.2502 C4-N3-C16=119.4866 C2-C1-H17=117.55 C6-C1-H17=121.156 C1-C2-H18=121.439 N3-C2-H18=116.9983 N3-C4-H19=116.6898 C5-C4-H19=121.9184 C4-C5-H20=117.8288 C6-C7-H21=103.202 Si8-C7-H21=102.3432 Si12-C7-H21=101.9529 Si8-C9-H22=108.5168 Si8-C9-H23=113.9407 H22-C9-H23=106.2261 Si8-C9-H24=112.8287 H22-C9-H24=106.8185 H23-C9-H24=108.0744 Si8-C10-H25=108.4372 Si8-C10-H26=112.4028 H25-C10-H26=106.8585 Si8-C10-H27=113.7693 H25-C10-H27=107.1009 H26-C10-H27=107.9238 Si8-C11-H28=110.3895 Si8-C11-H29=111.9509 H28-C11-H29=107.22 Si8-C11-H30=112.4073 H28-C11-H30=107.2231 H29-C11-H30=107.3853 Si12-C13-H31=107.2462 Si12-C13-H32=113.6726 H31-C13-H32=106.9439 Si12-C13-H33=113.1933 H31-C13-H33=107.0494 H32-C13-H33=108.3436 Si12-C14-H34=108.7749 Si12-C14-H35=110.6233 H34-C14-H35=106.8472 Si12-C14-H36=116.0983 H34-C14-H36=106.7714 H35-C14-H36=107.2893 Si12-C15-H37=109.1323 Si12-C15-H38=114.9992 H37-C15-H38=107.1705 Si12-C15-H39=110.6427 H37-C15-H39=106.9949 H38-C15-H39=107.5572 N3-C16-H40=109.0118 N3-C16-H41=108.7968 H40-C16-H41=109.7042 N3-C16-H42=108.9935 H40-C16-H42=110.6478 H41-C16-H42=109.6534 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.630819 1.206203 0.084867 2 6 0 -2.993111 1.192150 0.203331 3 7 0 -3.702087 0.072694 0.009203 4 6 0 -3.059620 -1.065181 -0.316762 5 6 0 -1.704912 -1.103757 -0.440734 6 6 0 -0.915759 0.042703 -0.223291 7 6 0 0.593417 0.023885 -0.474442 8 14 0 1.589139 1.632359 -0.048410 9 6 0 0.791844 3.151457 -0.867696 10 6 0 3.314191 1.517185 -0.796605 11 6 0 1.655347 1.872562 1.817030 12 14 0 1.408498 -1.681711 0.043817 13 6 0 3.251960 -1.574190 0.395130 14 6 0 1.223564 -2.918317 -1.372174 15 6 0 0.595935 -2.308785 1.626829 16 6 0 -5.192168 0.066343 0.135735 17 1 0 -1.132438 2.130603 0.249819 18 1 0 -3.540501 2.076747 0.448305 19 1 0 -3.667167 -1.930251 -0.479184 20 1 0 -1.257479 -2.028749 -0.719024 21 1 0 0.665139 -0.013421 -1.572296 22 1 0 1.581541 3.834820 -1.170446 23 1 0 0.137692 3.716294 -0.207768 24 1 0 0.230799 2.901007 -1.765732 25 1 0 3.708182 2.524934 -0.909658 26 1 0 3.307220 1.067869 -1.788098 27 1 0 4.018467 0.966725 -0.186417 28 1 0 2.204729 2.778924 2.063283 29 1 0 2.156918 1.046600 2.315674 30 1 0 0.664940 1.965969 2.258746 31 1 0 3.576343 -2.561039 0.722995 32 1 0 3.504483 -0.878270 1.188940 33 1 0 3.839676 -1.320924 -0.480649 34 1 0 1.731729 -3.841728 -1.099562 35 1 0 1.708493 -2.545315 -2.272889 36 1 0 0.206689 -3.187923 -1.641175 37 1 0 1.091797 -3.224223 1.943831 38 1 0 -0.462651 -2.530803 1.541951 39 1 0 0.716393 -1.586451 2.432130 40 1 0 -5.624408 -0.212808 -0.813018 41 1 0 -5.521717 1.055478 0.408160 42 1 0 -5.476387 -0.635548 0.904651 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5547935 0.3044146 0.2270030 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1418.1883624419 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65802073 A.U. after 9 cycles Convg = 0.7033D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000598633 0.008389442 -0.000544274 2 6 -0.000053169 0.000027181 -0.000037722 3 7 0.000342699 -0.000064986 0.000001247 4 6 -0.000056828 -0.000006769 0.000051081 5 6 -0.000025941 0.000023725 -0.000126159 6 6 -0.000415598 -0.010556048 0.000789075 7 6 0.003645473 -0.001921687 0.000200977 8 14 -0.000051611 -0.000177060 -0.000003610 9 6 0.000025532 -0.000038754 -0.000033861 10 6 -0.000002315 0.000067453 -0.000007486 11 6 0.000046693 -0.000010346 0.000072333 12 14 -0.002916855 0.003920696 -0.000346766 13 6 -0.000003721 0.000153417 0.000017784 14 6 0.000128329 0.000084235 -0.000022558 15 6 -0.000026639 -0.000008154 -0.000001735 16 6 -0.000176995 0.000035622 0.000001981 17 1 0.000014682 -0.000049239 -0.000007959 18 1 -0.000015659 -0.000023919 0.000035641 19 1 -0.000014002 0.000017693 -0.000034923 20 1 0.000123962 0.000034646 -0.000072638 21 1 0.000329320 0.000141963 -0.000084238 22 1 -0.000020016 0.000002822 0.000004101 23 1 0.000023912 0.000049885 0.000012016 24 1 -0.000008408 -0.000031238 -0.000038218 25 1 -0.000020601 0.000017677 0.000010386 26 1 0.000000649 -0.000035588 0.000003213 27 1 -0.000032601 -0.000056833 0.000030027 28 1 0.000006345 0.000021271 -0.000009639 29 1 0.000100375 0.000056288 0.000005956 30 1 0.000010727 -0.000008095 0.000006189 31 1 -0.000007757 0.000026175 0.000000913 32 1 0.000001967 0.000005211 -0.000005117 33 1 0.000026847 -0.000031341 0.000016572 34 1 0.000028273 -0.000074881 -0.000077175 35 1 -0.000017261 -0.000011963 0.000067123 36 1 -0.000205456 -0.000082422 0.000204826 37 1 -0.000045679 0.000017511 -0.000037139 38 1 0.000019082 0.000045601 -0.000038759 39 1 -0.000145722 0.000056400 -0.000000589 40 1 0.000023534 0.000036012 -0.000012583 41 1 -0.000045020 -0.000014051 0.000022459 42 1 0.000008086 -0.000027552 -0.000010753 ------------------------------------------------------------------- Cartesian Forces: Max 0.010556048 RMS 0.001336029 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000182( 1) 3 N 2 0.000059( 2) 1 -0.000352( 42) 4 C 3 0.000112( 3) 2 -0.000206( 43) 1 0.000348( 82) 0 5 C 4 0.000203( 4) 3 0.000206( 44) 2 0.000124( 83) 0 6 C 1 -0.000113( 5) 2 -0.000655( 45) 3 0.000478( 84) 0 7 C 6 -0.000065( 6) 1 0.000436( 46) 2 0.000250( 85) 0 8 Si 7 -0.000104( 7) 6 -0.000312( 47) 1 0.000478( 86) 0 9 C 8 -0.000024( 8) 7 0.000092( 48) 6 -0.000134( 87) 0 10 C 8 -0.000040( 9) 7 0.000218( 49) 6 0.000164( 88) 0 11 C 8 0.000002( 10) 7 -0.000778( 50) 6 0.000077( 89) 0 12 Si 7 -0.000402( 11) 6 -0.000765( 51) 1 -0.017807( 90) 0 13 C 12 0.000008( 12) 7 0.000273( 52) 6 0.000342( 91) 0 14 C 12 0.000004( 13) 7 -0.001097( 53) 6 -0.000610( 92) 0 15 C 12 0.000027( 14) 7 -0.000281( 54) 6 -0.000817( 93) 0 16 C 3 0.000002( 15) 2 -0.000480( 55) 1 -0.000035( 94) 0 17 H 1 -0.000009( 16) 2 0.000028( 56) 3 -0.000088( 95) 0 18 H 2 0.000032( 17) 1 0.000045( 57) 6 0.000041( 96) 0 19 H 4 -0.000031( 18) 3 0.000043( 58) 2 -0.000031( 97) 0 20 H 5 0.000142( 19) 4 0.000025( 59) 3 -0.000067( 98) 0 21 H 7 -0.000039( 20) 6 0.000205( 60) 1 -0.000715( 99) 0 22 H 9 0.000007( 21) 8 0.000024( 61) 7 -0.000030( 100) 0 23 H 9 0.000014( 22) 8 -0.000110( 62) 7 -0.000024( 101) 0 24 H 9 0.000004( 23) 8 0.000021( 63) 7 -0.000092( 102) 0 25 H 10 0.000009( 24) 8 -0.000045( 64) 7 0.000032( 103) 0 26 H 10 0.000028( 25) 8 -0.000007( 65) 7 0.000041( 104) 0 27 H 10 -0.000070( 26) 8 0.000027( 66) 7 -0.000014( 105) 0 28 H 11 0.000001( 27) 8 0.000037( 67) 7 -0.000031( 106) 0 29 H 11 0.000098( 28) 8 -0.000041( 68) 7 -0.000109( 107) 0 30 H 11 0.000002( 29) 8 -0.000026( 69) 7 0.000015( 108) 0 31 H 13 0.000007( 30) 12 0.000010( 70) 7 -0.000051( 109) 0 32 H 13 0.000002( 31) 12 0.000011( 71) 7 0.000009( 110) 0 33 H 13 0.000013( 32) 12 -0.000071( 72) 7 -0.000046( 111) 0 34 H 14 0.000020( 33) 12 0.000125( 73) 7 -0.000177( 112) 0 35 H 14 -0.000022( 34) 12 0.000008( 74) 7 -0.000128( 113) 0 36 H 14 0.000146( 35) 12 -0.000396( 75) 7 0.000331( 114) 0 37 H 15 -0.000010( 36) 12 -0.000015( 76) 7 0.000117( 115) 0 38 H 15 -0.000038( 37) 12 0.000086( 77) 7 0.000049( 116) 0 39 H 15 0.000151( 38) 12 -0.000057( 78) 7 0.000054( 117) 0 40 H 16 -0.000023( 39) 3 -0.000011( 79) 2 0.000073( 118) 0 41 H 16 0.000050( 40) 3 0.000015( 80) 2 0.000028( 119) 0 42 H 16 -0.000022( 41) 3 -0.000008( 81) 2 -0.000040( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.017807196 RMS 0.001643395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 19 out of a maximum of 130 on scan point 6 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 9 10 11 12 13 14 15 16 17 18 19 Trust test= 3.59D-01 RLast= 4.88D-02 DXMaxT set to 5.00D-02 Eigenvalues --- 0.00010 0.00098 0.00191 0.00338 0.00455 Eigenvalues --- 0.00471 0.00719 0.02059 0.03311 0.03618 Eigenvalues --- 0.04125 0.05416 0.07533 0.07624 0.07760 Eigenvalues --- 0.07813 0.07858 0.08026 0.08110 0.08178 Eigenvalues --- 0.08201 0.08539 0.08716 0.08892 0.09238 Eigenvalues --- 0.09459 0.10372 0.12217 0.12400 0.15666 Eigenvalues --- 0.16742 0.17342 0.17778 0.18322 0.18444 Eigenvalues --- 0.18643 0.19138 0.19542 0.19827 0.20003 Eigenvalues --- 0.20402 0.20529 0.20890 0.21768 0.22197 Eigenvalues --- 0.23037 0.24274 0.24415 0.26045 0.28271 Eigenvalues --- 0.29857 0.30029 0.30175 0.30349 0.31089 Eigenvalues --- 0.31271 0.31431 0.31690 0.31979 0.32333 Eigenvalues --- 0.32490 0.32643 0.32850 0.33424 0.33634 Eigenvalues --- 0.33733 0.34037 0.34114 0.34378 0.34985 Eigenvalues --- 0.35115 0.35171 0.35809 0.36400 0.37362 Eigenvalues --- 0.37643 0.38298 0.38321 0.38350 0.38398 Eigenvalues --- 0.38422 0.38480 0.38511 0.38523 0.38563 Eigenvalues --- 0.38613 0.38753 0.38874 0.39066 0.39190 Eigenvalues --- 0.39293 0.39482 0.39506 0.39756 0.40309 Eigenvalues --- 0.40705 0.40928 0.41156 0.41247 0.41318 Eigenvalues --- 0.41621 0.43704 0.44602 0.44761 0.47259 Eigenvalues --- 0.48186 0.48533 0.49275 0.51830 0.56219 Eigenvalues --- 0.57951 0.59919 0.61786 0.73964 0.80945 Eigenvalues --- 0.83676 2.07142 3.46290 24.159481000.00000 RFO step: Lambda=-5.03166487D-05. Quartic linear search produced a step of -0.10797. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.58421 -0.00018 0.00000 0.00000 0.00000 2.58421 r2 2.53076 0.00006 0.00000 0.00001 0.00002 2.53078 r3 2.54502 0.00011 0.00001 0.00004 0.00004 2.54506 r4 2.57176 0.00020 0.00000 -0.00001 -0.00002 2.57174 r5 2.64562 -0.00011 -0.00001 -0.00001 -0.00002 2.64559 r6 2.89137 -0.00007 -0.00003 -0.00007 -0.00010 2.89126 r7 3.66439 -0.00010 0.00000 -0.00008 -0.00008 3.66431 r8 3.59275 -0.00002 -0.00003 -0.00006 -0.00010 3.59265 r9 3.55995 -0.00004 0.00001 -0.00023 -0.00022 3.55973 r10 3.55648 0.00000 -0.00001 0.00002 0.00002 3.55649 r11 3.70406 -0.00040 0.00003 0.00008 0.00011 3.70417 r12 3.55215 0.00001 0.00000 0.00002 0.00001 3.55216 r13 3.56975 0.00000 -0.00001 -0.00023 -0.00024 3.56951 r14 3.56523 0.00003 0.00002 0.00024 0.00026 3.56549 r15 2.82601 0.00000 0.00000 -0.00001 -0.00001 2.82600 r16 2.00890 -0.00001 0.00000 0.00004 0.00004 2.00895 r17 2.01959 0.00003 0.00000 0.00000 0.00000 2.01959 r18 2.02107 -0.00003 0.00000 0.00000 0.00000 2.02107 r19 2.01170 0.00014 0.00002 0.00006 0.00007 2.01177 r20 2.08026 -0.00004 0.00000 0.00001 0.00001 2.08027 r21 2.05474 0.00001 0.00001 0.00001 0.00002 2.05475 r22 2.05491 0.00001 -0.00003 0.00000 -0.00003 2.05488 r23 2.05621 0.00000 0.00001 0.00001 0.00002 2.05623 r24 2.05587 0.00001 0.00000 0.00007 0.00007 2.05594 r25 2.05711 0.00003 0.00000 0.00004 0.00004 2.05714 r26 2.04522 -0.00007 0.00001 -0.00013 -0.00012 2.04510 r27 2.05620 0.00000 0.00000 0.00000 0.00000 2.05620 r28 2.05488 0.00010 0.00000 0.00003 0.00003 2.05492 r29 2.05689 0.00000 0.00000 -0.00003 -0.00003 2.05686 r30 2.05849 0.00001 0.00000 0.00002 0.00002 2.05851 r31 2.05121 0.00000 0.00000 0.00002 0.00003 2.05123 r32 2.04976 0.00001 0.00000 -0.00002 -0.00003 2.04973 r33 2.05732 0.00002 -0.00001 -0.00002 -0.00002 2.05730 r34 2.05761 -0.00002 0.00000 0.00002 0.00002 2.05763 r35 2.05197 0.00015 0.00002 0.00005 0.00008 2.05205 r36 2.05659 -0.00001 0.00000 0.00000 0.00001 2.05660 r37 2.05024 -0.00004 -0.00001 -0.00012 -0.00012 2.05012 r38 2.05693 0.00015 0.00000 0.00007 0.00006 2.05699 r39 2.03958 -0.00002 0.00001 -0.00006 -0.00005 2.03953 r40 2.03635 0.00005 0.00000 0.00000 0.00000 2.03636 r41 2.03938 -0.00002 -0.00001 0.00006 0.00005 2.03944 a1 2.12164 -0.00035 0.00000 0.00000 -0.00001 2.12164 a2 2.08150 -0.00021 0.00001 0.00003 0.00003 2.08153 a3 2.11866 0.00021 0.00000 0.00001 0.00001 2.11867 a4 2.11687 -0.00066 -0.00001 -0.00006 -0.00007 2.11680 a5 2.15333 0.00044 0.00000 -0.00016 -0.00016 2.15317 a6 2.04904 -0.00031 -0.00004 -0.00081 -0.00085 2.04819 a7 1.93132 0.00009 0.00000 0.00009 0.00009 1.93141 a8 1.90947 0.00022 -0.00002 0.00054 0.00052 1.90999 a9 1.91953 -0.00078 0.00007 -0.00025 -0.00018 1.91934 a10 1.95785 -0.00077 -0.00005 -0.00031 -0.00035 1.95750 a11 1.99047 0.00027 0.00000 0.00092 0.00092 1.99139 a12 1.90787 -0.00110 -0.00010 -0.00092 -0.00102 1.90684 a13 1.90919 -0.00028 0.00009 0.00024 0.00033 1.90952 a14 2.11621 -0.00048 -0.00001 0.00004 0.00002 2.11624 a15 2.05163 0.00003 0.00002 0.00005 0.00007 2.05170 a16 2.11951 0.00004 0.00000 0.00000 0.00000 2.11951 a17 2.03662 0.00004 0.00000 -0.00001 -0.00002 2.03661 a18 2.05650 0.00003 0.00001 0.00001 0.00003 2.05653 a19 1.80121 0.00020 -0.00002 0.00016 0.00014 1.80136 a20 1.89398 0.00002 -0.00007 0.00005 -0.00003 1.89395 a21 1.98864 -0.00011 0.00021 -0.00005 0.00016 1.98880 a22 1.96923 0.00002 -0.00011 -0.00011 -0.00022 1.96902 a23 1.89259 -0.00005 0.00001 -0.00050 -0.00049 1.89210 a24 1.96180 -0.00001 0.00004 -0.00032 -0.00028 1.96152 a25 1.98565 0.00003 -0.00005 0.00071 0.00065 1.98630 a26 1.92666 0.00004 -0.00002 -0.00002 -0.00004 1.92662 a27 1.95391 -0.00004 -0.00001 -0.00016 -0.00017 1.95374 a28 1.96188 -0.00003 0.00004 0.00019 0.00023 1.96211 a29 1.87180 0.00001 0.00002 -0.00005 -0.00003 1.87177 a30 1.98396 0.00001 -0.00003 -0.00005 -0.00008 1.98388 a31 1.97560 -0.00007 0.00002 0.00003 0.00005 1.97565 a32 1.89848 0.00013 0.00005 0.00091 0.00097 1.89945 a33 1.93074 0.00001 0.00007 -0.00116 -0.00108 1.92966 a34 2.02630 -0.00040 -0.00017 -0.00003 -0.00021 2.02609 a35 1.90472 -0.00002 -0.00004 -0.00031 -0.00036 1.90436 a36 2.00711 0.00009 0.00006 0.00091 0.00098 2.00809 a37 1.93108 -0.00006 0.00000 -0.00039 -0.00039 1.93069 a38 1.90262 -0.00001 0.00001 -0.00008 -0.00007 1.90254 a39 1.89886 0.00001 0.00000 0.00000 0.00000 1.89886 a40 1.90230 -0.00001 -0.00001 0.00009 0.00008 1.90238 d1 -0.00568 0.00035 -0.00003 -0.00007 -0.00010 -0.00578 d2 0.01075 0.00012 0.00005 0.00013 0.00017 0.01092 d3 -0.01892 0.00048 -0.00007 -0.00040 -0.00047 -0.01939 d4 3.05550 0.00025 -0.00014 -0.00066 -0.00081 3.05469 d6 5.38118 -0.00013 -0.00013 -0.00063 -0.00077 5.38041 d7 3.36663 0.00016 -0.00007 -0.00050 -0.00057 3.36605 d8 1.21986 0.00008 -0.00009 -0.00045 -0.00053 1.21933 d10 3.53163 0.00034 0.00006 0.00129 0.00136 3.53299 d11 1.46728 -0.00061 -0.00011 0.00044 0.00033 1.46761 d12 5.61152 -0.00082 -0.00003 0.00020 0.00017 5.61169 d13 3.14548 -0.00003 0.00022 -0.00201 -0.00180 3.14368 d14 3.13837 -0.00009 0.00004 -0.00030 -0.00026 3.13811 d15 3.13052 0.00004 -0.00005 -0.00004 -0.00008 3.13044 d16 3.15990 -0.00003 0.00004 0.00008 0.00012 3.16003 d17 3.16183 -0.00007 0.00004 0.00028 0.00032 3.16214 d18 4.52017 -0.00071 0.00004 -0.00010 -0.00005 4.52011 d19 3.76368 -0.00003 -0.00108 0.00015 -0.00092 3.76275 d20 1.70231 -0.00002 -0.00115 0.00001 -0.00114 1.70118 d21 5.82609 -0.00009 -0.00119 0.00009 -0.00111 5.82499 d22 2.74816 0.00003 -0.00078 0.00712 0.00634 2.75450 d23 0.69024 0.00004 -0.00081 0.00771 0.00690 0.69715 d24 4.82591 -0.00001 -0.00080 0.00717 0.00637 4.83228 d25 3.15105 -0.00003 0.00005 -0.00151 -0.00146 3.14959 d26 1.06780 -0.00011 0.00008 -0.00139 -0.00131 1.06649 d27 5.23961 0.00001 0.00006 -0.00144 -0.00138 5.23823 d28 3.08817 -0.00005 -0.00032 -0.00263 -0.00295 3.08522 d29 1.02889 0.00001 -0.00031 -0.00256 -0.00287 1.02602 d30 5.14486 -0.00005 -0.00029 -0.00270 -0.00299 5.14187 d31 3.08188 -0.00018 -0.00088 0.01578 0.01490 3.09678 d32 1.03871 -0.00013 -0.00098 0.01574 0.01476 1.05348 d33 5.18310 0.00033 -0.00095 0.01723 0.01628 5.19938 d34 3.20083 0.00012 0.00020 0.00403 0.00423 3.20506 d35 1.09887 0.00005 0.00019 0.00369 0.00388 1.10275 d36 5.25108 0.00005 0.00015 0.00339 0.00354 5.25462 d37 2.06957 0.00007 -0.00247 0.02204 0.01957 2.08913 d38 6.26529 0.00003 -0.00253 0.02260 0.02007 6.28536 d39 4.17909 -0.00004 -0.00247 0.02204 0.01957 4.19866 d5 6.46881 0.00048 -0.00009 -0.00016 -0.00025 6.46856 d9 2.61799 -0.01781 0.00000 0.00000 0.00000 2.61799 Item Value Threshold Converged? Maximum Force 0.001097 0.002500 YES RMS Force 0.000242 0.001667 YES Maximum Displacement 0.020071 0.010000 NO RMS Displacement 0.004181 0.006667 YES Predicted change in Energy=-5.679011D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.367506( 1) 3 3 N 2 1.339230( 2) 1 121.561( 42) 4 4 C 3 1.346787( 3) 2 119.263( 43) 1 -0.331( 82) 0 5 5 C 4 1.360907( 4) 3 121.391( 44) 2 0.626( 83) 0 6 6 C 1 1.399988( 5) 2 121.284( 45) 3 -1.111( 84) 0 7 7 C 6 1.529991( 6) 1 123.367( 46) 2 175.021( 85) 0 8 8 Si 7 1.939071( 7) 6 117.353( 47) 1 370.621( 86) 0 9 9 C 8 1.901151( 8) 7 110.661( 48) 6 308.275( 87) 0 10 10 C 8 1.883728( 9) 7 109.435( 49) 6 192.861( 88) 0 11 11 C 8 1.882015( 10) 7 109.970( 50) 6 69.862( 89) 0 12 12 Si 7 1.960163( 11) 6 112.156( 51) 1 150.000( 90) 0 13 13 C 12 1.879724( 12) 7 114.098( 52) 6 202.425( 91) 0 14 14 C 12 1.888901( 13) 7 109.254( 53) 6 84.088( 92) 0 15 15 C 12 1.886778( 14) 7 109.408( 54) 6 321.526( 93) 0 16 16 C 3 1.495453( 15) 2 121.252( 55) 1 180.120( 94) 0 17 17 H 1 1.063089( 16) 2 117.554( 56) 3 179.800( 95) 0 18 18 H 2 1.068719( 17) 1 121.439( 57) 6 179.361( 96) 0 19 19 H 4 1.069505( 18) 3 116.689( 58) 2 181.056( 97) 0 20 20 H 5 1.064583( 19) 4 117.830( 59) 3 181.178( 98) 0 21 21 H 7 1.100833( 20) 6 103.210( 60) 1 258.983( 99) 0 22 22 H 9 1.087329( 21) 8 108.515( 61) 7 215.590(100) 0 23 23 H 9 1.087396( 22) 8 113.950( 62) 7 97.470(101) 0 24 24 H 9 1.088112( 23) 8 112.816( 63) 7 333.747(102) 0 25 25 H 10 1.087956( 24) 8 108.409( 64) 7 157.821(103) 0 26 26 H 10 1.088593( 25) 8 112.387( 65) 7 39.943(104) 0 27 27 H 10 1.082222( 26) 8 113.807( 66) 7 276.869(105) 0 28 28 H 11 1.088097( 27) 8 110.387( 67) 7 180.458(106) 0 29 29 H 11 1.087415( 28) 8 111.941( 68) 7 61.105(107) 0 30 30 H 11 1.088442( 29) 8 112.420( 69) 7 300.128(108) 0 31 31 H 13 1.089317( 30) 12 107.244( 70) 7 176.770(109) 0 32 32 H 13 1.085466( 31) 12 113.668( 71) 7 58.787(110) 0 33 33 H 13 1.084670( 32) 12 113.196( 72) 7 294.608(111) 0 34 34 H 14 1.088674( 33) 12 108.830( 73) 7 177.433(112) 0 35 35 H 14 1.088851( 34) 12 110.561( 74) 7 60.360(113) 0 36 36 H 14 1.085898( 35) 12 116.086( 75) 7 297.902(114) 0 37 37 H 15 1.088303( 36) 12 109.112( 76) 7 183.636(115) 0 38 38 H 15 1.084876( 37) 12 115.055( 77) 7 63.183(116) 0 39 39 H 15 1.088513( 38) 12 110.621( 78) 7 301.067(117) 0 40 40 H 16 1.079272( 39) 3 109.008( 79) 2 119.699(118) 0 41 41 H 16 1.077593( 40) 3 108.797( 80) 2 360.125(119) 0 42 42 H 16 1.079224( 41) 3 108.998( 81) 2 240.565(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.367506 3 7 0 1.141138 0.000000 2.068464 4 6 0 2.317039 -0.006791 1.411922 5 6 0 2.369691 -0.000961 0.052046 6 6 0 1.196215 0.023200 -0.726979 7 6 0 1.256490 -0.086552 -2.251838 8 14 0 -0.416786 0.051891 -3.221879 9 6 0 -1.704704 -1.153726 -2.513270 10 6 0 -0.155399 -0.498817 -5.004245 11 6 0 -1.070153 1.814364 -3.128178 12 14 0 2.794892 0.869208 -3.001557 13 6 0 2.594955 1.347840 -4.808294 14 6 0 4.317880 -0.245585 -2.926122 15 6 0 3.059197 2.476505 -2.049363 16 6 0 1.133067 -0.002674 3.563893 17 1 0 -0.942503 -0.003283 -0.491767 18 1 0 -0.911793 -0.007513 1.924943 19 1 0 3.202158 -0.024126 2.012009 20 1 0 3.329268 -0.026199 -0.408291 21 1 0 1.538334 -1.137727 -2.417452 22 1 0 -2.311301 -1.531804 -3.332648 23 1 0 -2.395938 -0.697309 -1.808779 24 1 0 -1.252970 -2.018237 -2.031042 25 1 0 -1.117587 -0.794366 -5.417152 26 1 0 0.499551 -1.365150 -5.078699 27 1 0 0.242261 0.275784 -5.646946 28 1 0 -2.013587 1.897858 -3.663823 29 1 0 -0.381693 2.527248 -3.575717 30 1 0 -1.251360 2.136043 -2.104268 31 1 0 3.479219 1.917637 -5.091170 32 1 0 1.735333 1.982807 -4.998304 33 1 0 2.541499 0.492697 -5.473412 34 1 0 5.156964 0.274277 -3.385353 35 1 0 4.155465 -1.154483 -3.503288 36 1 0 4.640302 -0.547041 -1.933981 37 1 0 3.872876 3.033682 -2.509672 38 1 0 3.308321 2.353587 -1.000657 39 1 0 2.172248 3.105097 -2.104616 40 1 0 1.637688 -0.889139 3.916551 41 1 0 0.111091 -0.006620 3.905588 42 1 0 1.631663 0.885956 3.919508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367506 0.000000 3 N 2.362358 1.339230 0.000000 4 C 2.713345 2.317474 1.346787 0.000000 5 C 2.370262 2.710326 2.361204 1.360907 0.000000 6 C 1.399988 2.412122 2.796081 2.414962 1.408726 7 C 2.580122 3.832219 4.322708 3.815005 2.560161 8 Si 3.249139 4.608563 5.515210 5.380460 4.299515 9 C 3.248635 4.392894 5.515631 5.735591 4.950799 10 C 5.031444 6.393135 7.207845 6.893637 5.673624 11 C 3.771292 4.964707 5.931847 5.949974 5.024118 12 Si 4.192408 5.258864 5.403289 4.524877 3.203511 13 C 5.627624 6.833078 7.156818 6.372075 5.049051 14 C 5.221742 6.094230 5.924347 4.783201 3.567179 15 C 4.437528 5.212174 5.173831 4.324125 3.321021 16 C 3.739676 2.471430 1.495453 2.456173 3.723212 17 H 1.063089 2.084519 3.300962 3.774739 3.356541 18 H 2.129983 1.068719 2.057956 3.269335 3.778349 19 H 3.781875 3.266463 2.061934 1.069505 2.129553 20 H 3.354313 3.773350 3.304983 2.082825 1.064583 21 H 3.083013 4.241085 4.644957 4.068108 2.842853 22 H 4.335329 5.457104 6.590734 6.801334 5.975895 23 H 3.081954 4.039250 5.294351 5.749946 5.163215 24 H 3.125435 4.146485 5.158583 5.352091 4.640294 25 H 5.587983 6.921820 7.859217 7.684606 6.534732 26 H 5.282648 6.608081 7.304601 6.875795 5.628763 27 H 5.658864 7.024050 7.772489 7.362891 6.089422 28 H 4.591296 5.742009 6.812728 6.938674 6.051969 29 H 4.395272 5.564900 6.368890 6.211364 5.207938 30 H 3.249081 4.264011 5.262928 5.448743 4.725303 31 H 6.457732 7.582664 7.772021 6.880719 5.600424 32 H 5.650305 6.889589 7.363681 6.737053 5.462946 33 H 6.054767 7.314377 7.686589 6.907075 5.550126 34 H 6.174960 7.018488 6.778363 5.581937 4.434001 35 H 5.556415 6.505793 6.439209 5.371805 4.142463 36 H 5.056870 5.721142 5.344433 4.109074 3.065645 37 H 5.522758 6.263777 6.133918 5.200385 4.246296 38 H 4.181588 4.700272 4.433459 3.517750 2.744651 39 H 4.334708 5.139642 5.302773 4.697962 3.786525 40 H 4.337276 3.157566 2.110108 2.741025 4.032255 41 H 3.907173 2.540521 2.106197 3.329351 4.466664 42 H 4.337025 3.155940 2.109952 2.748586 4.035910 6 7 8 9 10 6 C 0.000000 7 C 1.529991 0.000000 8 Si 2.971047 1.939071 0.000000 9 C 3.604348 3.158461 1.901151 0.000000 10 C 4.516012 3.120759 1.883728 3.005696 0.000000 11 C 3.756389 3.129653 1.882015 3.096826 3.115639 12 Si 2.906063 1.960163 3.321359 4.957525 3.819223 13 C 4.513122 3.222489 3.642358 5.478324 3.318581 14 C 3.827959 3.138800 4.753212 6.104645 4.938922 15 C 3.352329 3.140066 4.397272 6.007374 5.283700 16 C 4.291414 5.817645 6.960726 6.805128 8.678668 17 H 2.151777 2.817863 2.780815 2.447641 4.607336 18 H 3.387821 4.706718 5.170912 4.651908 6.987643 19 H 3.395306 4.687207 6.363656 6.769893 7.792711 20 H 2.157294 2.774657 4.685648 5.571637 5.786974 21 H 2.079062 1.100833 2.425858 3.244493 3.157282 22 H 4.637912 3.998254 2.471750 1.087329 2.917056 23 H 3.820077 3.729551 2.544640 1.087396 3.907738 24 H 3.444787 3.174515 2.530361 1.088112 3.514718 25 H 5.293375 4.019509 2.454893 2.984355 1.087956 26 H 4.620641 3.193573 2.509075 3.388932 1.088593 27 H 5.017958 3.561840 2.522979 3.956526 1.082222 28 H 4.737323 4.077376 2.480461 3.275874 3.315667 29 H 4.107963 3.356821 2.500764 4.053236 3.353948 30 H 3.514493 3.354254 2.507840 3.345951 4.068598 31 H 5.277041 4.125422 4.706815 6.553770 4.365461 32 H 4.730214 3.471976 3.393484 5.277034 3.119833 33 H 4.955688 3.516435 3.743682 5.431702 2.911438 34 H 4.776770 4.077837 5.580580 7.062734 5.607110 35 H 4.225161 3.333265 4.737088 5.943207 4.611541 36 H 3.693746 3.429762 5.252764 6.400214 5.694523 37 H 4.405169 4.080174 5.272525 6.974511 5.910029 38 H 3.156992 3.424872 4.909995 6.302354 6.013508 39 H 3.514060 3.323690 4.156133 5.773676 5.178222 40 H 4.752854 6.232052 7.487561 7.251496 9.107585 41 H 4.758052 6.263563 7.147227 6.768656 8.927395 42 H 4.745925 6.258757 7.476042 7.528100 9.205680 11 12 13 14 15 11 C 0.000000 12 Si 3.980946 0.000000 13 C 4.058750 1.879724 0.000000 14 C 5.771926 1.888901 3.008330 0.000000 15 C 4.319005 1.886778 3.016803 3.124542 0.000000 16 C 7.275962 6.828394 8.605493 7.233417 6.431559 17 H 3.204809 4.585674 5.742085 5.801416 4.958736 18 H 5.373858 6.227243 7.711727 7.137156 6.142819 19 H 6.932115 5.108792 6.983374 5.067447 4.771618 20 H 5.490025 2.795056 4.667679 2.713845 3.004927 21 H 4.003022 2.438833 3.607023 2.963198 3.938425 22 H 3.574786 5.652229 5.877178 6.765033 6.823167 23 H 3.131616 5.551703 6.171607 6.821134 6.315811 24 H 3.990735 5.066007 5.818086 5.914207 6.228791 25 H 3.470897 4.889792 4.329286 6.004223 6.283798 26 H 4.046951 3.817783 3.438626 4.524009 5.521501 27 H 3.230148 3.723729 2.718052 4.928020 5.071578 28 H 1.088097 4.961672 4.780271 6.725030 5.354853 29 H 1.087415 3.628973 3.430843 5.495140 3.764579 30 H 1.088442 4.333838 4.767301 6.112613 4.324330 31 H 4.955884 2.435978 1.089317 3.173377 3.121112 32 H 3.375869 2.519875 1.085466 3.991143 3.269955 33 H 4.504548 2.513173 1.084670 3.192065 3.990942 34 H 6.419891 2.465893 3.121088 1.088674 3.321943 35 H 6.021781 2.489622 3.224880 1.088851 4.061991 36 H 6.293778 2.559495 4.004459 1.085898 3.413947 37 H 5.128628 2.467580 3.123910 3.335424 1.088303 38 H 4.897769 2.543736 4.002314 3.388557 1.084876 39 H 3.636872 2.488250 3.252155 4.062718 1.088513 40 H 8.016829 7.231260 9.057778 7.376975 6.995740 41 H 7.361059 7.461803 9.161652 8.026608 7.093566 42 H 7.604711 7.018156 8.792940 7.440349 6.339962 16 17 18 19 20 16 C 0.000000 17 H 4.555916 0.000000 18 H 2.620617 2.416909 0.000000 19 H 2.586492 4.842267 4.114906 0.000000 20 H 4.538953 4.272649 4.840551 2.423637 0.000000 21 H 6.101563 3.339129 5.112427 4.860921 2.911987 22 H 7.859020 3.504367 5.650164 7.825388 6.529528 23 H 6.465446 2.080544 4.076663 6.811041 5.932094 24 H 6.407726 2.554564 4.450756 6.338052 5.253422 25 H 9.292544 4.991581 7.387005 8.628204 6.741905 26 H 8.772233 4.997414 7.272281 7.705879 5.622526 27 H 9.258003 5.296925 7.664568 8.216479 6.088047 28 H 8.108843 3.850130 6.006554 7.944375 6.545731 29 H 7.724573 4.028503 6.079743 7.111693 5.506715 30 H 6.510580 2.696714 4.576535 6.437693 5.341703 31 H 9.170722 6.663037 8.497825 7.369014 5.072509 32 H 8.809998 5.605732 7.674633 7.438000 5.257847 33 H 9.159800 6.099266 8.179920 7.532271 5.152212 34 H 8.034953 6.756729 8.068982 5.748203 3.506232 35 H 7.772168 6.031898 7.513876 5.710079 3.396267 36 H 6.543978 5.791663 6.782930 4.232321 2.077935 37 H 7.322172 6.040114 7.197759 5.499605 3.751558 38 H 5.578424 4.887055 5.651840 3.839394 2.452493 39 H 6.547528 4.686681 5.952898 5.272509 3.744493 40 H 1.079272 5.184148 3.353151 2.612105 4.723385 41 H 1.077593 4.521814 2.229181 3.625002 5.382063 42 H 1.079224 5.184248 3.353468 2.633107 4.737482 21 22 23 24 25 21 H 0.000000 22 H 3.976503 0.000000 23 H 4.005365 1.739461 0.000000 24 H 2.952286 1.746672 1.760860 0.000000 25 H 4.021195 2.512752 3.829355 3.603045 0.000000 26 H 2.865837 3.313209 4.418398 3.575761 1.747993 27 H 3.755988 3.891533 4.757997 4.535749 1.745627 28 H 4.835738 3.458452 3.212829 4.310489 3.335423 29 H 4.296524 4.500930 4.192495 4.879198 3.868532 30 H 4.312546 4.010673 3.070058 4.154926 4.424975 31 H 4.500117 6.965713 7.220076 6.873799 5.347135 32 H 4.054299 5.612677 5.867153 5.808869 4.003408 33 H 3.606038 5.677247 6.262901 5.705497 3.879253 34 H 4.003133 7.683729 7.776625 6.940969 6.681332 35 H 2.833495 6.480012 6.782422 5.671397 5.621177 36 H 3.194505 7.158967 7.038958 6.074907 6.734013 37 H 4.781135 7.730783 7.328682 7.212855 6.929078 38 H 4.162864 7.219044 6.519171 6.401556 7.000264 39 H 4.301311 6.565906 5.950977 6.163286 6.082904 40 H 6.339658 8.280001 7.006164 6.708549 9.732344 41 H 6.580065 7.783716 6.278234 6.414891 9.436295 42 H 6.652899 8.601529 7.179246 7.222499 9.876997 26 27 28 29 30 26 H 0.000000 27 H 1.755496 0.000000 28 H 4.354877 3.413613 0.000000 29 H 4.264540 3.122243 1.751277 0.000000 30 H 4.916430 4.271070 1.752124 1.753432 0.000000 31 H 4.433426 3.671847 5.675264 4.192239 5.598898 32 H 3.569655 2.358798 3.980258 2.608059 4.161642 33 H 2.788717 2.315957 5.098813 4.035554 5.332682 34 H 5.219832 5.410093 7.357334 5.982378 6.795143 35 H 3.986478 4.685519 6.884748 5.843474 6.482174 36 H 5.263494 5.814285 7.296857 6.112853 6.476080 37 H 6.109742 5.534425 6.105130 4.415234 5.218036 38 H 6.192626 5.941884 5.968488 4.503031 4.696378 39 H 5.623717 4.927268 4.627069 3.003442 3.558111 40 H 9.079452 9.734718 8.863477 8.478423 7.331342 41 H 9.094718 9.557607 8.089331 7.914116 6.524235 42 H 9.344350 9.686062 8.474592 7.932580 6.794145 31 32 33 34 35 31 H 0.000000 32 H 1.747572 0.000000 33 H 1.748109 1.759562 0.000000 34 H 2.902632 4.150692 3.353857 0.000000 35 H 3.523720 4.234938 3.033064 1.748790 0.000000 36 H 4.170203 4.922301 4.244243 1.745848 1.751222 37 H 2.839834 3.444811 4.124673 3.167020 4.313683 38 H 4.117227 4.311955 4.904739 3.664395 4.391739 39 H 3.469545 3.134304 4.278992 4.308406 4.902393 40 H 9.612921 9.366549 9.534031 8.188812 7.839873 41 H 9.797382 9.266891 9.701641 8.871165 8.518567 42 H 9.255817 8.985611 9.445072 8.134058 8.101288 36 37 38 39 40 36 H 0.000000 37 H 3.707012 0.000000 38 H 3.325494 1.748822 0.000000 39 H 4.411181 1.749659 1.753326 0.000000 40 H 6.584940 7.853721 6.122517 7.245282 0.000000 41 H 7.409883 8.034303 6.313802 7.074864 1.763366 42 H 6.735631 7.139336 5.401217 6.442583 1.775108 41 42 41 H 0.000000 42 H 1.763243 0.000000 Interatomic angles: C1-C2-N3=121.5608 C2-N3-C4=119.2628 N3-C4-C5=121.391 C2-C1-C6=121.2836 C1-C6-C7=123.3674 C6-C7-Si8=117.3526 C7-Si8-C9=110.6615 C7-Si8-C10=109.4345 C9-Si8-C10=105.1459 C7-Si8-C11=109.9702 C9-Si8-C11=109.8849 C10-Si8-C11=111.6577 C6-C7-Si12=112.1564 Si8-C7-Si12=116.8145 C7-Si12-C13=114.0983 C7-Si12-C14=109.254 C13-Si12-C14=105.9276 C7-Si12-C15=109.4075 C13-Si12-C15=106.4429 C14-Si12-C15=111.6946 C2-N3-C16=121.2516 C4-N3-C16=119.4841 C2-C1-H17=117.5539 C6-C1-H17=121.156 C1-C2-H18=121.4392 N3-C2-H18=116.9983 N3-C4-H19=116.6889 C5-C4-H19=121.9186 C4-C5-H20=117.8303 C6-C7-H21=103.2102 Si8-C7-H21=102.3479 Si12-C7-H21=101.9534 Si8-C9-H22=108.5152 Si8-C9-H23=113.9499 H22-C9-H23=106.2322 Si8-C9-H24=112.8164 H22-C9-H24=106.8168 H23-C9-H24=108.0751 Si8-C10-H25=108.4093 Si8-C10-H26=112.3869 H25-C10-H26=106.8548 Si8-C10-H27=113.8068 H25-C10-H27=107.0987 H26-C10-H27=107.9341 Si8-C11-H28=110.387 Si8-C11-H29=111.9409 H28-C11-H29=107.2197 Si8-C11-H30=112.4205 H28-C11-H30=107.2214 H29-C11-H30=107.3864 Si12-C13-H31=107.2443 Si12-C13-H32=113.6681 H31-C13-H32=106.943 Si12-C13-H33=113.1964 H31-C13-H33=107.0472 H32-C13-H33=108.3497 Si12-C14-H34=108.8302 Si12-C14-H35=110.5611 H34-C14-H35=106.856 Si12-C14-H36=116.0864 H34-C14-H36=106.8055 H35-C14-H36=107.2692 Si12-C15-H37=109.1118 Si12-C15-H38=115.0551 H37-C15-H38=107.1682 Si12-C15-H39=110.6206 H37-C15-H39=106.9833 H38-C15-H39=107.5542 N3-C16-H40=109.0077 N3-C16-H41=108.7967 H40-C16-H41=109.6824 N3-C16-H42=108.9982 H40-C16-H42=110.6478 H41-C16-H42=109.6748 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.629978 1.205594 0.086008 2 6 0 -2.992295 1.191594 0.204190 3 7 0 -3.701369 0.072404 0.008826 4 6 0 -3.059009 -1.065240 -0.318245 5 6 0 -1.704285 -1.103933 -0.441918 6 6 0 -0.915045 0.042150 -0.222595 7 6 0 0.593965 0.023637 -0.474430 8 14 0 1.588102 1.633092 -0.048584 9 6 0 0.790042 3.151246 -0.868754 10 6 0 3.313594 1.520121 -0.795808 11 6 0 1.653402 1.873586 1.816860 12 14 0 1.408998 -1.682156 0.043476 13 6 0 3.252176 -1.576158 0.396777 14 6 0 1.223025 -2.917052 -1.373703 15 6 0 0.596973 -2.309904 1.626663 16 6 0 -5.191279 0.065558 0.137278 17 1 0 -1.131461 2.129813 0.251713 18 1 0 -3.539658 2.076093 0.449576 19 1 0 -3.666677 -1.930025 -0.481731 20 1 0 -1.256939 -2.028647 -0.721420 21 1 0 0.665350 -0.013590 -1.572315 22 1 0 1.579330 3.835535 -1.170508 23 1 0 0.134236 3.715273 -0.209799 24 1 0 0.230586 2.899973 -1.767564 25 1 0 3.708451 2.528257 -0.902571 26 1 0 3.306633 1.076927 -1.790075 27 1 0 4.017115 0.965485 -0.188650 28 1 0 2.203147 2.779702 2.063214 29 1 0 2.154415 1.047414 2.315754 30 1 0 0.662916 1.967548 2.258239 31 1 0 3.574924 -2.562736 0.727095 32 1 0 3.504515 -0.878923 1.189510 33 1 0 3.841295 -1.325490 -0.478788 34 1 0 1.717566 -3.846599 -1.096964 35 1 0 1.720904 -2.549050 -2.269407 36 1 0 0.205525 -3.173800 -1.652893 37 1 0 1.096055 -3.223051 1.945227 38 1 0 -0.460741 -2.535841 1.542105 39 1 0 0.714772 -1.585989 2.430983 40 1 0 -5.624054 -0.231003 -0.805900 41 1 0 -5.522369 1.058837 0.392194 42 1 0 -5.473375 -0.623231 0.918762 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5545363 0.3045084 0.2270372 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1418.1814455773 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65802405 A.U. after 9 cycles Convg = 0.4790D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000591930 0.008501007 -0.000514288 2 6 -0.000047829 -0.000008274 -0.000029502 3 7 0.000348921 -0.000054764 -0.000004672 4 6 -0.000061701 0.000020606 0.000057693 5 6 -0.000039367 0.000122163 -0.000108246 6 6 -0.000357325 -0.010822582 0.000807571 7 6 0.003578696 -0.001851006 0.000150302 8 14 -0.000013206 -0.000123083 -0.000084128 9 6 0.000031075 -0.000052172 -0.000035075 10 6 0.000008453 0.000043440 0.000010730 11 6 0.000038864 -0.000013508 0.000059323 12 14 -0.002952126 0.004019685 -0.000302389 13 6 -0.000017270 0.000081741 0.000010721 14 6 0.000136284 0.000066718 -0.000023166 15 6 -0.000083670 -0.000025737 -0.000001522 16 6 -0.000183062 0.000028324 0.000002248 17 1 0.000051018 -0.000043957 0.000032032 18 1 -0.000014900 -0.000012807 0.000037616 19 1 -0.000015022 0.000007004 -0.000033630 20 1 0.000063651 0.000068409 -0.000039164 21 1 0.000342075 0.000156737 -0.000069110 22 1 -0.000017833 0.000009625 0.000006447 23 1 0.000007914 0.000032842 -0.000003001 24 1 -0.000016021 -0.000026794 -0.000026217 25 1 -0.000008894 0.000016918 -0.000000512 26 1 0.000009719 -0.000026152 0.000000690 27 1 0.000008742 -0.000020888 0.000015855 28 1 0.000005751 0.000024168 -0.000009089 29 1 0.000093924 0.000054255 0.000008740 30 1 0.000016486 -0.000002133 0.000012851 31 1 -0.000009677 0.000011046 -0.000001861 32 1 0.000003768 0.000003901 -0.000000246 33 1 -0.000019661 -0.000060369 -0.000015289 34 1 0.000026856 -0.000080309 -0.000088222 35 1 -0.000000630 -0.000021723 0.000074060 36 1 -0.000158294 -0.000062264 0.000111912 37 1 -0.000037897 0.000001114 -0.000029082 38 1 0.000025282 -0.000012326 0.000016871 39 1 -0.000138205 0.000056540 0.000003940 40 1 0.000021221 0.000035663 -0.000012458 41 1 -0.000045339 -0.000012001 0.000023197 42 1 0.000011162 -0.000029059 -0.000011928 ------------------------------------------------------------------- Cartesian Forces: Max 0.010822582 RMS 0.001358580 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000119( 1) 3 N 2 0.000019( 2) 1 -0.000260( 42) 4 C 3 0.000013( 3) 2 -0.000346( 43) 1 0.001030( 82) 0 5 C 4 0.000149( 4) 3 0.000027( 44) 2 0.000409( 83) 0 6 C 1 -0.000025( 5) 2 -0.000415( 45) 3 0.001166( 84) 0 7 C 6 0.000082( 6) 1 0.000490( 46) 2 0.000566( 85) 0 8 Si 7 -0.000127( 7) 6 0.000487( 47) 1 0.000615( 86) 0 9 C 8 -0.000002( 8) 7 0.000139( 48) 6 -0.000178( 87) 0 10 C 8 -0.000027( 9) 7 -0.000067( 49) 6 0.000001( 88) 0 11 C 8 0.000009( 10) 7 -0.000756( 50) 6 0.000078( 89) 0 12 Si 7 -0.000498( 11) 6 -0.000182( 51) 1 -0.017783( 90) 0 13 C 12 0.000020( 12) 7 -0.000127( 52) 6 0.000134( 91) 0 14 C 12 0.000064( 13) 7 -0.000742( 53) 6 -0.000316( 92) 0 15 C 12 -0.000021( 14) 7 -0.000623( 54) 6 -0.000503( 93) 0 16 C 3 0.000002( 15) 2 -0.000493( 55) 1 -0.000028( 94) 0 17 H 1 -0.000060( 16) 2 -0.000010( 56) 3 -0.000079( 95) 0 18 H 2 0.000032( 17) 1 0.000049( 57) 6 0.000022( 96) 0 19 H 4 -0.000031( 18) 3 0.000039( 58) 2 -0.000012( 97) 0 20 H 5 0.000073( 19) 4 0.000018( 59) 3 -0.000125( 98) 0 21 H 7 -0.000052( 20) 6 0.000177( 60) 1 -0.000748( 99) 0 22 H 9 0.000002( 21) 8 0.000017( 61) 7 -0.000038( 100) 0 23 H 9 0.000007( 22) 8 -0.000068( 62) 7 0.000009( 101) 0 24 H 9 0.000003( 23) 8 0.000038( 63) 7 -0.000069( 102) 0 25 H 10 0.000003( 24) 8 -0.000015( 64) 7 0.000034( 103) 0 26 H 10 0.000027( 25) 8 -0.000004( 65) 7 0.000016( 104) 0 27 H 10 -0.000021( 26) 8 0.000002( 66) 7 0.000033( 105) 0 28 H 11 0.000001( 27) 8 0.000043( 67) 7 -0.000031( 106) 0 29 H 11 0.000091( 28) 8 -0.000034( 68) 7 -0.000108( 107) 0 30 H 11 0.000009( 29) 8 -0.000023( 69) 7 0.000029( 108) 0 31 H 13 -0.000002( 30) 12 0.000013( 70) 7 -0.000026( 109) 0 32 H 13 -0.000001( 31) 12 0.000002( 71) 7 0.000010( 110) 0 33 H 13 0.000058( 32) 12 -0.000048( 72) 7 0.000036( 111) 0 34 H 14 0.000020( 33) 12 0.000129( 73) 7 -0.000201( 112) 0 35 H 14 -0.000021( 34) 12 0.000050( 74) 7 -0.000135( 113) 0 36 H 14 0.000073( 35) 12 -0.000270( 75) 7 0.000253( 114) 0 37 H 15 -0.000015( 36) 12 -0.000030( 76) 7 0.000083( 115) 0 38 H 15 0.000024( 37) 12 -0.000019( 77) 7 0.000039( 116) 0 39 H 15 0.000145( 38) 12 -0.000045( 78) 7 0.000054( 117) 0 40 H 16 -0.000023( 39) 3 -0.000011( 79) 2 0.000070( 118) 0 41 H 16 0.000050( 40) 3 0.000016( 80) 2 0.000023( 119) 0 42 H 16 -0.000023( 41) 3 -0.000010( 81) 2 -0.000046( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.017783398 RMS 0.001642849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 20 out of a maximum of 130 on scan point 6 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 9 10 11 12 13 14 15 16 17 18 19 20 Trust test= 5.83D-01 RLast= 4.58D-02 DXMaxT set to 5.00D-02 Eigenvalues --- 0.00006 0.00169 0.00206 0.00334 0.00455 Eigenvalues --- 0.00456 0.00721 0.02045 0.03313 0.03618 Eigenvalues --- 0.04125 0.05417 0.07534 0.07624 0.07760 Eigenvalues --- 0.07813 0.07858 0.08026 0.08110 0.08178 Eigenvalues --- 0.08202 0.08539 0.08717 0.08895 0.09239 Eigenvalues --- 0.09460 0.10372 0.12217 0.12402 0.15666 Eigenvalues --- 0.16742 0.17343 0.17778 0.18322 0.18444 Eigenvalues --- 0.18643 0.19137 0.19543 0.19827 0.20003 Eigenvalues --- 0.20403 0.20530 0.20891 0.21768 0.22198 Eigenvalues --- 0.23037 0.24273 0.24412 0.26045 0.28271 Eigenvalues --- 0.29860 0.30030 0.30174 0.30350 0.31088 Eigenvalues --- 0.31274 0.31432 0.31690 0.31980 0.32333 Eigenvalues --- 0.32490 0.32644 0.32850 0.33424 0.33634 Eigenvalues --- 0.33733 0.34037 0.34114 0.34378 0.34985 Eigenvalues --- 0.35115 0.35171 0.35810 0.36400 0.37362 Eigenvalues --- 0.37643 0.38298 0.38321 0.38350 0.38398 Eigenvalues --- 0.38422 0.38480 0.38511 0.38523 0.38563 Eigenvalues --- 0.38613 0.38753 0.38874 0.39066 0.39190 Eigenvalues --- 0.39293 0.39483 0.39506 0.39755 0.40308 Eigenvalues --- 0.40705 0.40928 0.41156 0.41247 0.41318 Eigenvalues --- 0.41621 0.43704 0.44603 0.44762 0.47259 Eigenvalues --- 0.48186 0.48537 0.49277 0.51830 0.56219 Eigenvalues --- 0.57948 0.59915 0.61786 0.73965 0.80964 Eigenvalues --- 0.83711 2.07147 3.46292 24.159481000.00000 RFO step: Lambda=-3.31357535D-05. Quartic linear search produced a step of 0.12154. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.125 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.58421 -0.00012 0.00000 -0.00001 -0.00001 2.58421 r2 2.53078 0.00002 0.00000 0.00000 0.00000 2.53078 r3 2.54506 0.00001 0.00001 -0.00003 -0.00003 2.54503 r4 2.57174 0.00015 0.00000 0.00002 0.00002 2.57176 r5 2.64559 -0.00003 0.00000 0.00001 0.00000 2.64560 r6 2.89126 0.00008 -0.00001 0.00008 0.00007 2.89133 r7 3.66431 -0.00013 -0.00001 -0.00009 -0.00010 3.66422 r8 3.59265 0.00000 -0.00001 -0.00001 -0.00002 3.59263 r9 3.55973 -0.00003 -0.00003 0.00009 0.00007 3.55980 r10 3.55649 0.00001 0.00000 0.00001 0.00001 3.55650 r11 3.70417 -0.00050 0.00001 -0.00032 -0.00031 3.70386 r12 3.55216 0.00002 0.00000 -0.00002 -0.00002 3.55214 r13 3.56951 0.00006 -0.00003 0.00017 0.00014 3.56965 r14 3.56549 -0.00002 0.00003 -0.00008 -0.00005 3.56545 r15 2.82600 0.00000 0.00000 -0.00001 -0.00001 2.82599 r16 2.00895 -0.00006 0.00001 -0.00003 -0.00002 2.00892 r17 2.01959 0.00003 0.00000 0.00000 0.00000 2.01958 r18 2.02107 -0.00003 0.00000 0.00000 0.00000 2.02107 r19 2.01177 0.00007 0.00001 -0.00004 -0.00003 2.01174 r20 2.08027 -0.00005 0.00000 -0.00001 -0.00001 2.08027 r21 2.05475 0.00000 0.00000 0.00000 0.00000 2.05476 r22 2.05488 0.00001 0.00000 0.00001 0.00001 2.05489 r23 2.05623 0.00000 0.00000 -0.00001 0.00000 2.05623 r24 2.05594 0.00000 0.00001 -0.00003 -0.00003 2.05591 r25 2.05714 0.00003 0.00000 -0.00001 0.00000 2.05714 r26 2.04510 -0.00002 -0.00001 0.00006 0.00005 2.04515 r27 2.05620 0.00000 0.00000 -0.00001 -0.00001 2.05620 r28 2.05492 0.00009 0.00000 0.00001 0.00002 2.05493 r29 2.05686 0.00001 0.00000 0.00002 0.00001 2.05687 r30 2.05851 0.00000 0.00000 -0.00001 -0.00001 2.05850 r31 2.05123 0.00000 0.00000 0.00000 0.00001 2.05124 r32 2.04973 0.00006 0.00000 0.00003 0.00002 2.04975 r33 2.05730 0.00002 0.00000 0.00000 0.00000 2.05730 r34 2.05763 -0.00002 0.00000 0.00001 0.00001 2.05764 r35 2.05205 0.00007 0.00001 -0.00005 -0.00004 2.05201 r36 2.05660 -0.00002 0.00000 -0.00002 -0.00002 2.05658 r37 2.05012 0.00002 -0.00002 0.00009 0.00008 2.05020 r38 2.05699 0.00015 0.00001 -0.00001 0.00000 2.05699 r39 2.03953 -0.00002 -0.00001 -0.00008 -0.00009 2.03944 r40 2.03636 0.00005 0.00000 0.00000 0.00000 2.03636 r41 2.03944 -0.00002 0.00001 0.00008 0.00008 2.03952 a1 2.12164 -0.00026 0.00000 0.00000 -0.00001 2.12163 a2 2.08153 -0.00035 0.00000 -0.00001 -0.00001 2.08152 a3 2.11867 0.00003 0.00000 0.00000 0.00000 2.11868 a4 2.11680 -0.00041 -0.00001 0.00004 0.00003 2.11683 a5 2.15317 0.00049 -0.00002 0.00001 -0.00001 2.15316 a6 2.04819 0.00049 -0.00010 0.00055 0.00045 2.04864 a7 1.93141 0.00014 0.00001 0.00012 0.00013 1.93154 a8 1.90999 -0.00007 0.00006 -0.00024 -0.00018 1.90981 a9 1.91934 -0.00076 -0.00002 -0.00022 -0.00025 1.91910 a10 1.95750 -0.00018 -0.00004 0.00001 -0.00003 1.95747 a11 1.99139 -0.00013 0.00011 -0.00032 -0.00020 1.99119 a12 1.90684 -0.00074 -0.00012 0.00038 0.00025 1.90709 a13 1.90952 -0.00062 0.00004 -0.00054 -0.00050 1.90902 a14 2.11624 -0.00049 0.00000 -0.00001 -0.00001 2.11623 a15 2.05170 -0.00001 0.00001 -0.00002 -0.00001 2.05170 a16 2.11951 0.00005 0.00000 0.00001 0.00001 2.11953 a17 2.03661 0.00004 0.00000 0.00001 0.00001 2.03661 a18 2.05653 0.00002 0.00000 -0.00004 -0.00004 2.05649 a19 1.80136 0.00018 0.00002 0.00006 0.00008 1.80143 a20 1.89395 0.00002 0.00000 -0.00004 -0.00004 1.89391 a21 1.98880 -0.00007 0.00002 -0.00004 -0.00002 1.98878 a22 1.96902 0.00004 -0.00003 0.00012 0.00009 1.96911 a23 1.89210 -0.00001 -0.00006 0.00023 0.00017 1.89227 a24 1.96152 0.00000 -0.00003 0.00022 0.00019 1.96171 a25 1.98630 0.00000 0.00008 -0.00041 -0.00033 1.98597 a26 1.92662 0.00004 -0.00001 0.00015 0.00014 1.92676 a27 1.95374 -0.00003 -0.00002 0.00000 -0.00002 1.95372 a28 1.96211 -0.00002 0.00003 -0.00015 -0.00012 1.96199 a29 1.87177 0.00001 0.00000 0.00007 0.00007 1.87184 a30 1.98388 0.00000 -0.00001 -0.00002 -0.00003 1.98385 a31 1.97565 -0.00005 0.00001 -0.00003 -0.00003 1.97562 a32 1.89945 0.00013 0.00012 0.00010 0.00021 1.89966 a33 1.92966 0.00005 -0.00013 0.00000 -0.00013 1.92953 a34 2.02609 -0.00027 -0.00003 0.00000 -0.00003 2.02606 a35 1.90436 -0.00003 -0.00004 0.00025 0.00020 1.90456 a36 2.00809 -0.00002 0.00012 -0.00061 -0.00049 2.00760 a37 1.93069 -0.00004 -0.00005 0.00025 0.00020 1.93090 a38 1.90254 -0.00001 -0.00001 -0.00012 -0.00013 1.90242 a39 1.89886 0.00002 0.00000 0.00001 0.00001 1.89887 a40 1.90238 -0.00001 0.00001 0.00011 0.00012 1.90250 d1 -0.00578 0.00103 -0.00001 0.00023 0.00021 -0.00557 d2 0.01092 0.00041 0.00002 -0.00032 -0.00030 0.01062 d3 -0.01939 0.00117 -0.00006 0.00035 0.00029 -0.01910 d4 3.05469 0.00057 -0.00010 0.00071 0.00061 3.05530 d6 5.38041 -0.00018 -0.00009 0.00012 0.00003 5.38044 d7 3.36605 0.00000 -0.00007 -0.00017 -0.00024 3.36581 d8 1.21933 0.00008 -0.00006 0.00007 0.00001 1.21934 d10 3.53299 0.00013 0.00016 -0.00090 -0.00074 3.53225 d11 1.46761 -0.00032 0.00004 -0.00053 -0.00049 1.46711 d12 5.61169 -0.00050 0.00002 -0.00041 -0.00039 5.61130 d13 3.14368 -0.00003 -0.00022 -0.00249 -0.00271 3.14098 d14 3.13811 -0.00008 -0.00003 -0.00016 -0.00019 3.13792 d15 3.13044 0.00002 -0.00001 0.00024 0.00023 3.13067 d16 3.16003 -0.00001 0.00001 -0.00025 -0.00023 3.15979 d17 3.16214 -0.00012 0.00004 -0.00010 -0.00006 3.16208 d18 4.52011 -0.00075 -0.00001 -0.00030 -0.00031 4.51980 d19 3.76275 -0.00004 -0.00011 0.00047 0.00036 3.76311 d20 1.70118 0.00001 -0.00014 0.00061 0.00047 1.70165 d21 5.82499 -0.00007 -0.00013 0.00053 0.00040 5.82538 d22 2.75450 0.00003 0.00077 -0.00414 -0.00337 2.75114 d23 0.69715 0.00002 0.00084 -0.00447 -0.00363 0.69351 d24 4.83228 0.00003 0.00077 -0.00421 -0.00344 4.82884 d25 3.14959 -0.00003 -0.00018 -0.00171 -0.00189 3.14770 d26 1.06649 -0.00011 -0.00016 -0.00184 -0.00199 1.06449 d27 5.23823 0.00003 -0.00017 -0.00169 -0.00186 5.23637 d28 3.08522 -0.00003 -0.00036 0.00255 0.00220 3.08741 d29 1.02602 0.00001 -0.00035 0.00251 0.00216 1.02819 d30 5.14187 0.00004 -0.00036 0.00264 0.00228 5.14415 d31 3.09678 -0.00020 0.00181 0.00034 0.00215 3.09893 d32 1.05348 -0.00014 0.00179 0.00043 0.00223 1.05570 d33 5.19938 0.00025 0.00198 0.00055 0.00252 5.20190 d34 3.20506 0.00008 0.00051 0.00126 0.00177 3.20683 d35 1.10275 0.00004 0.00047 0.00148 0.00195 1.10471 d36 5.25462 0.00005 0.00043 0.00169 0.00212 5.25673 d37 2.08913 0.00007 0.00238 0.02816 0.03054 2.11967 d38 6.28536 0.00002 0.00244 0.02888 0.03132 6.31668 d39 4.19866 -0.00005 0.00238 0.02813 0.03051 4.22917 d5 6.46856 0.00061 -0.00003 0.00046 0.00043 6.46900 d9 2.61799 -0.01778 0.00000 0.00000 0.00000 2.61799 Item Value Threshold Converged? Maximum Force 0.001166 0.002500 YES RMS Force 0.000253 0.001667 YES Maximum Displacement 0.031317 0.010000 NO RMS Displacement 0.004954 0.006667 YES Predicted change in Energy=-3.812278D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.367503( 1) 3 3 N 2 1.339232( 2) 1 121.561( 42) 4 4 C 3 1.346774( 3) 2 119.262( 43) 1 -0.319( 82) 0 5 5 C 4 1.360916( 4) 3 121.391( 44) 2 0.609( 83) 0 6 6 C 1 1.399991( 5) 2 121.285( 45) 3 -1.094( 84) 0 7 7 C 6 1.530027( 6) 1 123.367( 46) 2 175.056( 85) 0 8 8 Si 7 1.939020( 7) 6 117.378( 47) 1 370.646( 86) 0 9 9 C 8 1.901139( 8) 7 110.669( 48) 6 308.277( 87) 0 10 10 C 8 1.883764( 9) 7 109.424( 49) 6 192.847( 88) 0 11 11 C 8 1.882021( 10) 7 109.956( 50) 6 69.863( 89) 0 12 12 Si 7 1.960000( 11) 6 112.155( 51) 1 150.000( 90) 0 13 13 C 12 1.879714( 12) 7 114.087( 52) 6 202.383( 91) 0 14 14 C 12 1.888977( 13) 7 109.268( 53) 6 84.059( 92) 0 15 15 C 12 1.886753( 14) 7 109.379( 54) 6 321.504( 93) 0 16 16 C 3 1.495447( 15) 2 121.251( 55) 1 179.965( 94) 0 17 17 H 1 1.063076( 16) 2 117.554( 56) 3 179.789( 95) 0 18 18 H 2 1.068718( 17) 1 121.440( 57) 6 179.374( 96) 0 19 19 H 4 1.069504( 18) 3 116.689( 58) 2 181.043( 97) 0 20 20 H 5 1.064568( 19) 4 117.828( 59) 3 181.174( 98) 0 21 21 H 7 1.100829( 20) 6 103.215( 60) 1 258.966( 99) 0 22 22 H 9 1.087330( 21) 8 108.513( 61) 7 215.610(100) 0 23 23 H 9 1.087400( 22) 8 113.949( 62) 7 97.497(101) 0 24 24 H 9 1.088109( 23) 8 112.822( 63) 7 333.770(102) 0 25 25 H 10 1.087942( 24) 8 108.419( 64) 7 157.629(103) 0 26 26 H 10 1.088592( 25) 8 112.398( 65) 7 39.735(104) 0 27 27 H 10 1.082246( 26) 8 113.788( 66) 7 276.672(105) 0 28 28 H 11 1.088093( 27) 8 110.395( 67) 7 180.350(106) 0 29 29 H 11 1.087423( 28) 8 111.940( 68) 7 60.991(107) 0 30 30 H 11 1.088449( 29) 8 112.414( 69) 7 300.022(108) 0 31 31 H 13 1.089312( 30) 12 107.248( 70) 7 176.896(109) 0 32 32 H 13 1.085470( 31) 12 113.666( 71) 7 58.911(110) 0 33 33 H 13 1.084682( 32) 12 113.195( 72) 7 294.738(111) 0 34 34 H 14 1.088675( 33) 12 108.842( 73) 7 177.556(112) 0 35 35 H 14 1.088856( 34) 12 110.554( 74) 7 60.487(113) 0 36 36 H 14 1.085877( 35) 12 116.085( 75) 7 298.047(114) 0 37 37 H 15 1.088294( 36) 12 109.123( 76) 7 183.738(115) 0 38 38 H 15 1.084917( 37) 12 115.027( 77) 7 63.295(116) 0 39 39 H 15 1.088514( 38) 12 110.632( 78) 7 301.189(117) 0 40 40 H 16 1.079227( 39) 3 109.001( 79) 2 121.448(118) 0 41 41 H 16 1.077595( 40) 3 108.797( 80) 2 361.919(119) 0 42 42 H 16 1.079269( 41) 3 109.005( 81) 2 242.314(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.367503 3 7 0 1.141143 0.000000 2.068455 4 6 0 2.317023 -0.006540 1.411901 5 6 0 2.369655 -0.000804 0.052016 6 6 0 1.196200 0.022851 -0.727019 7 6 0 1.256337 -0.086148 -2.251974 8 14 0 -0.416339 0.054453 -3.222636 9 6 0 -1.705956 -1.150079 -2.515304 10 6 0 -0.154321 -0.495321 -5.005236 11 6 0 -1.067594 1.817671 -3.128120 12 14 0 2.795172 0.869003 -3.001155 13 6 0 2.595649 1.347457 -4.807974 14 6 0 4.318002 -0.246137 -2.925754 15 6 0 3.059313 2.475735 -2.048013 16 6 0 1.133062 0.000787 3.563880 17 1 0 -0.942495 -0.003464 -0.491754 18 1 0 -0.911787 -0.007454 1.924950 19 1 0 3.202159 -0.023663 2.011967 20 1 0 3.329237 -0.025774 -0.408291 21 1 0 1.537850 -1.137307 -2.418224 22 1 0 -2.312288 -1.527330 -3.335260 23 1 0 -2.397334 -0.693122 -1.811296 24 1 0 -1.255520 -2.015169 -2.032905 25 1 0 -1.115872 -0.793085 -5.418000 26 1 0 0.502817 -1.359940 -5.080315 27 1 0 0.241229 0.280594 -5.647693 28 1 0 -2.009774 1.903224 -3.665635 29 1 0 -0.377177 2.530212 -3.573203 30 1 0 -1.250505 2.138199 -2.104144 31 1 0 3.481121 1.915054 -5.091479 32 1 0 1.737434 1.984374 -4.997838 33 1 0 2.539815 0.492177 -5.472739 34 1 0 5.157916 0.274343 -3.382764 35 1 0 4.156199 -1.153822 -3.505008 36 1 0 4.638767 -0.549823 -1.933779 37 1 0 3.872030 3.034041 -2.508631 38 1 0 3.309845 2.351648 -0.999738 39 1 0 2.171804 3.103701 -2.101380 40 1 0 1.663259 -0.869736 3.918580 41 1 0 0.111639 -0.032863 3.905602 42 1 0 1.605574 0.904421 3.917432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367503 0.000000 3 N 2.362353 1.339232 0.000000 4 C 2.713319 2.317457 1.346774 0.000000 5 C 2.370226 2.710308 2.361201 1.360916 0.000000 6 C 1.399991 2.412144 2.796110 2.414971 1.408705 7 C 2.580153 3.832285 4.322823 3.815150 2.560299 8 Si 3.249875 4.609303 5.515828 5.380885 4.299786 9 C 3.249572 4.394218 5.517200 5.737158 4.952026 10 C 5.032052 6.393821 7.208375 6.893917 5.673693 11 C 3.772111 4.965310 5.931849 5.949384 5.023424 12 Si 4.192265 5.258642 5.402955 4.524408 3.203042 13 C 5.627579 6.832975 7.156571 6.371639 5.048602 14 C 5.221663 6.094077 5.924115 4.782946 3.566981 15 C 4.436555 5.210989 5.172422 4.322463 3.319487 16 C 3.739662 2.471418 1.495447 2.456182 3.723219 17 H 1.063076 2.084501 3.300944 3.774701 3.356491 18 H 2.129987 1.068718 2.057953 3.269317 3.778331 19 H 3.781851 3.266453 2.061926 1.069504 2.129553 20 H 3.354279 3.773318 3.304950 2.082798 1.064568 21 H 3.083222 4.241483 4.645550 4.068858 2.843523 22 H 4.336286 5.458516 6.592349 6.802857 5.976999 23 H 3.083573 4.041335 5.296575 5.752004 5.164825 24 H 3.125690 4.147289 5.160044 5.353909 4.641816 25 H 5.588280 6.922225 7.859396 7.684463 6.534346 26 H 5.283167 6.608828 7.304916 6.875456 5.627890 27 H 5.659803 7.024948 7.773514 7.364051 6.090654 28 H 4.593292 5.744034 6.813980 6.939002 6.051913 29 H 4.394544 5.563704 6.366755 6.208469 5.205126 30 H 3.250089 4.264738 5.263312 5.448829 4.725454 31 H 6.458235 7.583145 7.772232 6.880524 5.600126 32 H 5.651089 6.890136 7.363817 6.736796 5.462752 33 H 6.053410 7.313126 7.685580 6.906275 5.549316 34 H 6.174338 7.017434 6.776836 5.580177 4.432585 35 H 5.557911 6.507430 6.440913 5.373529 4.144105 36 H 5.055686 5.720046 5.343553 4.108434 3.064910 37 H 5.521888 6.262781 6.132933 5.199399 4.245506 38 H 4.181483 4.699910 4.432530 3.516070 2.743022 39 H 4.331915 5.136423 5.299316 4.694447 3.783413 40 H 4.344899 3.167155 2.109979 2.730559 4.025464 41 H 3.907335 2.540766 2.106197 3.329107 4.466518 42 H 4.329217 3.146106 2.110069 2.759292 4.042857 6 7 8 9 10 6 C 0.000000 7 C 1.530027 0.000000 8 Si 2.971428 1.939020 0.000000 9 C 3.605029 3.158555 1.901139 0.000000 10 C 4.516143 3.120550 1.883764 3.006001 0.000000 11 C 3.756518 3.129347 1.882021 3.096868 3.115696 12 Si 2.905921 1.960000 3.320595 4.957106 3.818014 13 C 4.513007 3.222129 3.641048 5.477028 3.316185 14 C 3.827850 3.139008 4.753155 6.105215 4.938422 15 C 3.351545 3.139358 4.395737 6.006053 5.282025 16 C 4.291421 5.817810 6.961345 6.807422 8.679472 17 H 2.151757 2.817813 2.781710 2.447928 4.608108 18 H 3.387841 4.706766 5.171744 4.653187 6.988508 19 H 3.395303 4.687357 6.364016 6.771601 7.792917 20 H 2.157267 2.774839 4.685757 5.572857 5.786843 21 H 2.079150 1.100829 2.426154 3.245283 3.157248 22 H 4.638478 3.998200 2.471709 1.087330 2.917308 23 H 3.821225 3.729869 2.544619 1.087400 3.907874 24 H 3.445257 3.174672 2.530419 1.088109 3.515299 25 H 5.293083 4.018813 2.455054 2.983502 1.087942 26 H 4.619964 3.192155 2.509248 3.391460 1.088592 27 H 5.019107 3.563124 2.522784 3.956036 1.082246 28 H 4.738094 4.077195 2.480573 3.276924 3.315156 29 H 4.106475 3.355496 2.500763 4.053313 3.354733 30 H 3.515329 3.354672 2.507759 3.345035 4.068584 31 H 5.277292 4.125199 4.705806 6.552670 4.362773 32 H 4.730793 3.472504 3.393329 5.276809 3.118924 33 H 4.954536 3.514983 3.740777 5.428628 2.907247 34 H 4.776130 4.078107 5.580888 7.063582 5.607554 35 H 4.226508 3.334550 4.737907 5.945115 4.611387 36 H 3.692626 3.428859 5.251704 6.399530 5.693023 37 H 4.404710 4.079620 5.270470 6.972863 5.907701 38 H 3.156765 3.424593 4.909463 6.302165 6.012461 39 H 3.511739 3.322031 4.153747 5.770875 5.176504 40 H 4.753572 6.233405 7.495053 7.268085 9.114729 41 H 4.758209 6.263298 7.148297 6.766081 8.926793 42 H 4.745069 6.258175 7.469347 7.521123 9.201658 11 12 13 14 15 11 C 0.000000 12 Si 3.979579 0.000000 13 C 4.057383 1.879714 0.000000 14 C 5.771040 1.888977 3.008122 0.000000 15 C 4.316369 1.886753 3.017512 3.124631 0.000000 16 C 7.275082 6.827598 8.604686 7.233268 6.428776 17 H 3.206650 4.585678 5.742230 5.801386 4.958108 18 H 5.374837 6.227056 7.711690 7.137016 6.141685 19 H 6.931219 5.108217 6.982794 5.067118 4.769783 20 H 5.488887 2.794422 4.667026 2.713639 3.003181 21 H 4.003022 2.438431 3.606092 2.963278 3.937763 22 H 3.575081 5.651565 5.875469 6.765346 6.821703 23 H 3.131503 5.551407 6.170407 6.821844 6.314482 24 H 3.990673 5.065971 5.817196 5.915303 6.227859 25 H 3.473028 4.888757 4.327753 6.003119 6.282847 26 H 4.046537 3.813920 3.432800 4.520877 5.517511 27 H 3.228602 3.724650 2.717833 4.930160 5.071286 28 H 1.088093 4.959704 4.777420 6.723685 5.351646 29 H 1.087423 3.626383 3.429470 5.492906 3.760137 30 H 1.088449 4.333934 4.767480 6.112968 4.323379 31 H 4.955307 2.436023 1.089312 3.171985 3.123295 32 H 3.375177 2.519842 1.085470 3.990996 3.269597 33 H 4.501952 2.513152 1.084682 3.192835 3.991633 34 H 6.419008 2.466131 3.122180 1.088675 3.321418 35 H 6.021613 2.489595 3.223265 1.088856 4.061980 36 H 6.292379 2.559531 4.004373 1.085877 3.414927 37 H 5.124764 2.467709 3.124210 3.336533 1.088294 38 H 4.896643 2.543382 4.002641 3.387389 1.084917 39 H 3.633423 2.488385 3.254180 4.062903 1.088514 40 H 8.020954 7.224069 9.051964 7.367594 6.981503 41 H 7.368060 7.464449 9.165260 8.025359 7.101223 42 H 7.590761 7.020202 8.792567 7.450519 6.337895 16 17 18 19 20 16 C 0.000000 17 H 4.555889 0.000000 18 H 2.620605 2.416902 0.000000 19 H 2.586542 4.842229 4.114898 0.000000 20 H 4.538947 4.272606 4.840520 2.423592 0.000000 21 H 6.102842 3.339011 5.112773 4.861761 2.912801 22 H 7.861534 3.504858 5.651658 7.827068 6.530592 23 H 6.468209 2.081676 4.078790 6.813211 5.933582 24 H 6.410414 2.553447 4.451257 6.340189 5.255194 25 H 9.293121 4.992139 7.387677 8.627967 6.741287 26 H 8.773306 4.998384 7.273517 7.705358 5.621073 27 H 9.258874 5.297698 7.665334 8.217668 6.089417 28 H 8.109413 3.853318 6.009235 7.944325 6.544950 29 H 7.721190 4.029197 6.079082 7.108308 5.503384 30 H 6.509718 2.698405 4.577353 6.437564 5.341604 31 H 9.170226 6.663825 8.498468 7.368541 5.071700 32 H 8.809251 5.606988 7.675334 7.437405 5.257231 33 H 9.158652 6.097734 8.178569 7.531641 5.151708 34 H 8.033065 6.756487 8.067994 5.746034 3.504514 35 H 7.774423 6.033216 7.515523 5.711783 3.397943 36 H 6.543500 5.790374 6.781785 4.231973 2.077645 37 H 7.319697 6.039360 7.196682 5.498553 3.750802 38 H 5.575979 4.887432 5.651667 3.837194 2.449963 39 H 6.542342 4.684466 5.949719 5.268934 3.741633 40 H 1.079227 5.195328 3.368821 2.592148 4.712703 41 H 1.077595 4.522035 2.229580 3.624535 5.381696 42 H 1.079269 5.172797 3.337455 2.653530 4.748490 21 22 23 24 25 21 H 0.000000 22 H 3.977014 0.000000 23 H 4.006411 1.739426 0.000000 24 H 2.953308 1.746676 1.760869 0.000000 25 H 4.019874 2.511639 3.828896 3.601646 0.000000 26 H 2.864888 3.316331 4.420633 3.578796 1.748002 27 H 3.757811 3.890551 4.756898 4.536241 1.745644 28 H 4.835959 3.459677 3.213998 4.311440 3.337653 29 H 4.295579 4.501658 4.192282 4.878985 3.872112 30 H 4.313062 4.009879 3.068771 4.153982 4.426307 31 H 4.498834 6.964044 7.219308 6.872940 5.345370 32 H 4.054520 5.612173 5.866800 5.809040 4.004020 33 H 3.604056 5.673635 6.259915 5.702965 3.875429 34 H 4.003494 7.684545 7.777358 6.942344 6.681467 35 H 2.834982 6.481485 6.784519 5.674126 5.620001 36 H 3.193041 7.157991 7.038626 6.074511 6.731630 37 H 4.780869 7.728856 7.326864 7.211976 6.927517 38 H 4.162316 7.218692 6.519290 6.401491 6.999811 39 H 4.299818 6.563230 5.947859 6.160687 6.082246 40 H 6.343691 8.297928 7.025033 6.726921 9.741723 41 H 6.576066 7.780677 6.278042 6.408161 9.434737 42 H 6.656859 8.594452 7.168943 7.219167 9.871073 26 27 28 29 30 26 H 0.000000 27 H 1.755477 0.000000 28 H 4.354615 3.410059 0.000000 29 H 4.263690 3.121973 1.751295 0.000000 30 H 4.916167 4.269977 1.752129 1.753428 0.000000 31 H 4.426738 3.671203 5.673015 4.191663 5.600200 32 H 3.565883 2.358773 3.977804 2.607509 4.162320 33 H 2.780953 2.314924 5.094649 4.033691 5.331355 34 H 5.217519 5.413294 7.355885 5.980172 6.795342 35 H 3.983877 4.687819 6.884081 5.841939 6.483230 36 H 5.259568 5.815590 7.295195 6.110157 6.475956 37 H 6.105098 5.533344 6.100248 4.409412 5.215985 38 H 6.189216 5.942151 5.967113 4.499860 4.697027 39 H 5.619934 4.926803 4.623162 2.998742 3.555896 40 H 9.086640 9.739560 8.871347 8.476429 7.335592 41 H 9.091801 9.559315 8.097682 7.920910 6.533452 42 H 9.343599 9.682056 8.459979 7.917329 6.777815 31 32 33 34 35 31 H 0.000000 32 H 1.747574 0.000000 33 H 1.748140 1.759545 0.000000 34 H 2.902289 4.151188 3.357067 0.000000 35 H 3.520032 4.234058 3.032158 1.748724 0.000000 36 H 4.169753 4.922230 4.244479 1.745944 1.751127 37 H 2.841838 3.443029 4.125749 3.167576 4.314130 38 H 4.118531 4.311864 4.904928 3.661880 4.391015 39 H 3.473886 3.135448 4.280368 4.308605 4.902500 40 H 9.604210 9.362369 9.529955 8.175033 7.836141 41 H 9.802819 9.272739 9.701803 8.870149 8.516580 42 H 9.257404 8.981410 9.445531 8.143033 8.113856 36 37 38 39 40 36 H 0.000000 37 H 3.709774 0.000000 38 H 3.325206 1.748848 0.000000 39 H 4.411603 1.749707 1.753379 0.000000 40 H 6.573135 7.837550 6.105605 7.230958 0.000000 41 H 7.406787 8.042936 6.322719 7.082806 1.762966 42 H 6.749204 7.139074 5.401626 6.433004 1.775096 41 42 41 H 0.000000 42 H 1.763656 0.000000 Interatomic angles: C1-C2-N3=121.5605 C2-N3-C4=119.2622 N3-C4-C5=121.3912 C2-C1-C6=121.2855 C1-C6-C7=123.3671 C6-C7-Si8=117.3783 C7-Si8-C9=110.6691 C7-Si8-C10=109.4243 C9-Si8-C10=105.1601 C7-Si8-C11=109.9562 C9-Si8-C11=109.8873 C10-Si8-C11=111.6589 C6-C7-Si12=112.1548 Si8-C7-Si12=116.7819 C7-Si12-C13=114.0866 C7-Si12-C14=109.2684 C13-Si12-C14=105.9145 C7-Si12-C15=109.379 C13-Si12-C15=106.4803 C14-Si12-C15=111.6971 C2-N3-C16=121.2509 C4-N3-C16=119.4862 C2-C1-H17=117.5535 C6-C1-H17=121.155 C1-C2-H18=121.4399 N3-C2-H18=116.998 N3-C4-H19=116.6894 C5-C4-H19=121.918 C4-C5-H20=117.8282 C6-C7-H21=103.2146 Si8-C7-H21=102.3709 Si12-C7-H21=101.9366 Si8-C9-H22=108.513 Si8-C9-H23=113.9489 H22-C9-H23=106.2287 Si8-C9-H24=112.8217 H22-C9-H24=106.8172 H23-C9-H24=108.0757 Si8-C10-H25=108.4192 Si8-C10-H26=112.3976 H25-C10-H26=106.8567 Si8-C10-H27=113.7877 H25-C10-H27=107.0994 H26-C10-H27=107.9307 Si8-C11-H28=110.3951 Si8-C11-H29=111.9399 H28-C11-H29=107.2209 Si8-C11-H30=112.4136 H28-C11-H30=107.2216 H29-C11-H30=107.385 Si12-C13-H31=107.2483 Si12-C13-H32=113.6661 H31-C13-H32=106.9433 Si12-C13-H33=113.1949 H31-C13-H33=107.0495 H32-C13-H33=108.3471 Si12-C14-H34=108.8425 Si12-C14-H35=110.5537 H34-C14-H35=106.8499 Si12-C14-H36=116.085 H34-C14-H36=106.8155 H35-C14-H36=107.2619 Si12-C15-H37=109.1235 Si12-C15-H38=115.0268 H37-C15-H38=107.1683 Si12-C15-H39=110.6322 H37-C15-H39=106.9881 H38-C15-H39=107.5559 N3-C16-H40=109.0005 N3-C16-H41=108.797 H40-C16-H41=109.6488 N3-C16-H42=109.0052 H40-C16-H42=110.6467 H41-C16-H42=109.7094 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.630005 1.206408 0.084071 2 6 0 -2.992326 1.192694 0.202200 3 7 0 -3.701548 0.073458 0.007631 4 6 0 -3.059305 -1.064557 -0.318319 5 6 0 -1.704580 -1.103499 -0.441987 6 6 0 -0.915217 0.042724 -0.223974 7 6 0 0.593963 0.023772 -0.474970 8 14 0 1.589115 1.632336 -0.048365 9 6 0 0.792696 3.151424 -0.868375 10 6 0 3.314934 1.517739 -0.794680 11 6 0 1.653595 1.871971 1.817223 12 14 0 1.408132 -1.682047 0.043595 13 6 0 3.251371 -1.576419 0.396632 14 6 0 1.222050 -2.917734 -1.372980 15 6 0 0.594949 -2.308225 1.626780 16 6 0 -5.191163 0.066161 0.139381 17 1 0 -1.131389 2.130709 0.248937 18 1 0 -3.539577 2.077436 0.446961 19 1 0 -3.667052 -1.929439 -0.480992 20 1 0 -1.257362 -2.028550 -0.720521 21 1 0 0.666032 -0.013954 -1.572790 22 1 0 1.582744 3.834937 -1.169907 23 1 0 0.137472 3.716059 -0.209355 24 1 0 0.233039 2.900959 -1.767282 25 1 0 3.709602 2.525611 -0.904452 26 1 0 3.308704 1.071299 -1.787496 27 1 0 4.018236 0.965210 -0.185308 28 1 0 2.205489 2.776525 2.064489 29 1 0 2.151970 1.044240 2.316196 30 1 0 0.662955 1.968322 2.257756 31 1 0 3.574385 -2.563477 0.725236 32 1 0 3.503784 -0.880442 1.190451 33 1 0 3.840227 -1.324141 -0.478661 34 1 0 1.714275 -3.848116 -1.094923 35 1 0 1.722203 -2.551316 -2.268074 36 1 0 0.204513 -3.172426 -1.653837 37 1 0 1.094298 -3.220520 1.947329 38 1 0 -0.462479 -2.535178 1.540852 39 1 0 0.710889 -1.583064 2.430249 40 1 0 -5.624839 -0.259548 -0.793663 41 1 0 -5.524719 1.065778 0.364585 42 1 0 -5.469794 -0.599918 0.941582 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5547292 0.3044934 0.2270528 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1418.2388588046 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65802724 A.U. after 8 cycles Convg = 0.9145D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000594507 0.008402419 -0.000517068 2 6 -0.000052902 -0.000003570 -0.000035316 3 7 0.000363888 -0.000034565 0.000000804 4 6 -0.000062997 0.000005710 0.000050800 5 6 -0.000033527 0.000068685 -0.000107467 6 6 -0.000389450 -0.010625370 0.000782895 7 6 0.003639101 -0.001930228 0.000181583 8 14 -0.000029589 -0.000131253 -0.000046503 9 6 0.000021614 -0.000052233 -0.000037996 10 6 0.000000530 0.000038129 0.000000324 11 6 0.000043011 -0.000008280 0.000061698 12 14 -0.002912160 0.004021443 -0.000319533 13 6 -0.000008608 0.000099379 0.000011891 14 6 0.000103701 0.000059627 -0.000023886 15 6 -0.000049203 -0.000017705 0.000000795 16 6 -0.000192630 0.000021803 0.000001798 17 1 0.000029885 -0.000044276 0.000013269 18 1 -0.000016665 -0.000018031 0.000038643 19 1 -0.000015523 0.000011980 -0.000036512 20 1 0.000067134 0.000049679 -0.000035518 21 1 0.000301897 0.000135902 -0.000072507 22 1 -0.000019121 0.000005168 0.000011588 23 1 0.000017124 0.000043482 0.000007619 24 1 -0.000012503 -0.000027190 -0.000031630 25 1 -0.000009769 0.000017336 0.000001959 26 1 0.000001585 -0.000024394 0.000000384 27 1 -0.000005170 -0.000032982 0.000019995 28 1 0.000004455 0.000019892 -0.000006917 29 1 0.000085959 0.000050029 0.000006330 30 1 0.000015006 -0.000003825 0.000010284 31 1 -0.000006348 0.000015422 0.000000024 32 1 0.000005658 0.000001912 -0.000001143 33 1 0.000003010 -0.000037700 -0.000001291 34 1 0.000020951 -0.000068198 -0.000078141 35 1 -0.000011714 -0.000021245 0.000074810 36 1 -0.000138850 -0.000060671 0.000118431 37 1 -0.000037662 0.000006831 -0.000029730 38 1 0.000020778 0.000018917 -0.000014218 39 1 -0.000132478 0.000053241 0.000000385 40 1 0.000017298 0.000035856 -0.000012999 41 1 -0.000047897 -0.000008536 0.000024399 42 1 0.000016690 -0.000032590 -0.000012330 ------------------------------------------------------------------- Cartesian Forces: Max 0.010625370 RMS 0.001342628 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000124( 1) 3 N 2 0.000029( 2) 1 -0.000221( 42) 4 C 3 0.000023( 3) 2 -0.000318( 43) 1 0.000654( 82) 0 5 C 4 0.000145( 4) 3 0.000063( 44) 2 0.000253( 83) 0 6 C 1 -0.000018( 5) 2 -0.000376( 45) 3 0.000780( 84) 0 7 C 6 0.000036( 6) 1 0.000336( 46) 2 0.000387( 85) 0 8 Si 7 -0.000104( 7) 6 0.000089( 47) 1 0.000514( 86) 0 9 C 8 -0.000004( 8) 7 0.000099( 48) 6 -0.000136( 87) 0 10 C 8 -0.000023( 9) 7 0.000049( 49) 6 0.000078( 88) 0 11 C 8 0.000006( 10) 7 -0.000718( 50) 6 0.000066( 89) 0 12 Si 7 -0.000384( 11) 6 -0.000310( 51) 1 -0.017789( 90) 0 13 C 12 0.000012( 12) 7 0.000078( 52) 6 0.000196( 91) 0 14 C 12 0.000036( 13) 7 -0.000777( 53) 6 -0.000334( 92) 0 15 C 12 0.000003( 14) 7 -0.000403( 54) 6 -0.000619( 93) 0 16 C 3 0.000002( 15) 2 -0.000521( 55) 1 -0.000027( 94) 0 17 H 1 -0.000032( 16) 2 0.000004( 56) 3 -0.000079( 95) 0 18 H 2 0.000035( 17) 1 0.000049( 57) 6 0.000031( 96) 0 19 H 4 -0.000034( 18) 3 0.000044( 58) 2 -0.000021( 97) 0 20 H 5 0.000075( 19) 4 0.000008( 59) 3 -0.000091( 98) 0 21 H 7 -0.000042( 20) 6 0.000179( 60) 1 -0.000658( 99) 0 22 H 9 0.000000( 21) 8 0.000030( 61) 7 -0.000034( 100) 0 23 H 9 0.000012( 22) 8 -0.000093( 62) 7 -0.000013( 101) 0 24 H 9 0.000002( 23) 8 0.000029( 63) 7 -0.000078( 102) 0 25 H 10 0.000003( 24) 8 -0.000020( 64) 7 0.000033( 103) 0 26 H 10 0.000020( 25) 8 -0.000002( 65) 7 0.000026( 104) 0 27 H 10 -0.000037( 26) 8 0.000011( 66) 7 0.000017( 105) 0 28 H 11 0.000001( 27) 8 0.000036( 67) 7 -0.000024( 106) 0 29 H 11 0.000085( 28) 8 -0.000032( 68) 7 -0.000096( 107) 0 30 H 11 0.000006( 29) 8 -0.000023( 69) 7 0.000025( 108) 0 31 H 13 0.000003( 30) 12 0.000008( 70) 7 -0.000031( 109) 0 32 H 13 -0.000003( 31) 12 0.000005( 71) 7 0.000009( 110) 0 33 H 13 0.000030( 32) 12 -0.000046( 72) 7 -0.000005( 111) 0 34 H 14 0.000016( 33) 12 0.000106( 73) 7 -0.000177( 112) 0 35 H 14 -0.000020( 34) 12 0.000029( 74) 7 -0.000144( 113) 0 36 H 14 0.000084( 35) 12 -0.000248( 75) 7 0.000228( 114) 0 37 H 15 -0.000012( 36) 12 -0.000023( 76) 7 0.000089( 115) 0 38 H 15 -0.000011( 37) 12 0.000037( 77) 7 0.000043( 116) 0 39 H 15 0.000139( 38) 12 -0.000048( 78) 7 0.000047( 117) 0 40 H 16 -0.000025( 39) 3 -0.000011( 79) 2 0.000064( 118) 0 41 H 16 0.000053( 40) 3 0.000016( 80) 2 0.000013( 119) 0 42 H 16 -0.000024( 41) 3 -0.000010( 81) 2 -0.000058( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.017789094 RMS 0.001637039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 21 out of a maximum of 130 on scan point 6 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 9 10 11 12 13 14 15 16 17 18 19 20 21 Trust test= 8.37D-01 RLast= 5.43D-02 DXMaxT set to 7.07D-02 Maximum step size ( 0.071) exceeded in linear search. -- Step size scaled by 0.981 Quartic linear search produced a step of 1.30845. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.58421 -0.00012 -0.00001 0.00000 -0.00001 2.58420 r2 2.53078 0.00003 0.00000 0.00000 0.00000 2.53078 r3 2.54503 0.00002 -0.00003 0.00000 -0.00003 2.54500 r4 2.57176 0.00014 0.00002 0.00000 0.00002 2.57178 r5 2.64560 -0.00002 0.00001 0.00000 0.00001 2.64561 r6 2.89133 0.00004 0.00009 0.00000 0.00009 2.89142 r7 3.66422 -0.00010 -0.00013 0.00000 -0.00013 3.66409 r8 3.59263 0.00000 -0.00003 0.00000 -0.00003 3.59260 r9 3.55980 -0.00002 0.00009 0.00000 0.00009 3.55989 r10 3.55650 0.00001 0.00001 0.00000 0.00001 3.55652 r11 3.70386 -0.00038 -0.00040 0.00000 -0.00040 3.70346 r12 3.55214 0.00001 -0.00003 0.00000 -0.00003 3.55212 r13 3.56965 0.00004 0.00019 0.00000 0.00019 3.56984 r14 3.56545 0.00000 -0.00006 0.00000 -0.00006 3.56539 r15 2.82599 0.00000 -0.00001 0.00000 -0.00001 2.82597 r16 2.00892 -0.00003 -0.00003 0.00000 -0.00003 2.00889 r17 2.01958 0.00003 0.00000 0.00000 0.00000 2.01958 r18 2.02107 -0.00003 0.00000 0.00000 0.00000 2.02107 r19 2.01174 0.00007 -0.00004 0.00000 -0.00004 2.01170 r20 2.08027 -0.00004 -0.00001 0.00000 -0.00001 2.08026 r21 2.05476 0.00000 0.00000 0.00000 0.00000 2.05476 r22 2.05489 0.00001 0.00001 0.00000 0.00001 2.05490 r23 2.05623 0.00000 -0.00001 0.00000 -0.00001 2.05622 r24 2.05591 0.00000 -0.00003 0.00000 -0.00003 2.05588 r25 2.05714 0.00002 0.00000 0.00000 0.00000 2.05714 r26 2.04515 -0.00004 0.00006 0.00000 0.00006 2.04521 r27 2.05620 0.00000 -0.00001 0.00000 -0.00001 2.05619 r28 2.05493 0.00008 0.00002 0.00000 0.00002 2.05495 r29 2.05687 0.00001 0.00002 0.00000 0.00002 2.05689 r30 2.05850 0.00000 -0.00001 0.00000 -0.00001 2.05849 r31 2.05124 0.00000 0.00001 0.00000 0.00001 2.05125 r32 2.04975 0.00003 0.00003 0.00000 0.00003 2.04978 r33 2.05730 0.00002 0.00000 0.00000 0.00000 2.05730 r34 2.05764 -0.00002 0.00001 0.00000 0.00001 2.05765 r35 2.05201 0.00008 -0.00005 0.00000 -0.00005 2.05196 r36 2.05658 -0.00001 -0.00002 0.00000 -0.00002 2.05655 r37 2.05020 -0.00001 0.00010 0.00000 0.00010 2.05030 r38 2.05699 0.00014 0.00000 0.00000 0.00000 2.05699 r39 2.03944 -0.00002 -0.00011 0.00000 -0.00011 2.03933 r40 2.03636 0.00005 0.00000 0.00000 0.00000 2.03636 r41 2.03952 -0.00002 0.00011 0.00000 0.00011 2.03963 a1 2.12163 -0.00022 -0.00001 0.00000 -0.00001 2.12162 a2 2.08152 -0.00032 -0.00001 0.00000 -0.00001 2.08151 a3 2.11868 0.00006 0.00000 0.00000 0.00000 2.11868 a4 2.11683 -0.00038 0.00004 0.00000 0.00004 2.11687 a5 2.15316 0.00034 -0.00001 0.00000 -0.00001 2.15316 a6 2.04864 0.00009 0.00059 0.00000 0.00059 2.04922 a7 1.93154 0.00010 0.00018 0.00000 0.00018 1.93172 a8 1.90981 0.00005 -0.00023 0.00000 -0.00023 1.90958 a9 1.91910 -0.00072 -0.00032 0.00000 -0.00032 1.91878 a10 1.95747 -0.00031 -0.00004 0.00000 -0.00004 1.95743 a11 1.99119 0.00008 -0.00027 0.00000 -0.00027 1.99092 a12 1.90709 -0.00078 0.00033 0.00000 0.00033 1.90742 a13 1.90902 -0.00040 -0.00065 0.00000 -0.00065 1.90837 a14 2.11623 -0.00052 -0.00001 0.00000 -0.00001 2.11621 a15 2.05170 0.00000 -0.00001 0.00000 -0.00001 2.05169 a16 2.11953 0.00005 0.00002 0.00000 0.00002 2.11954 a17 2.03661 0.00004 0.00001 0.00000 0.00001 2.03662 a18 2.05649 0.00001 -0.00005 0.00000 -0.00005 2.05644 a19 1.80143 0.00018 0.00010 0.00000 0.00010 1.80153 a20 1.89391 0.00003 -0.00005 0.00000 -0.00005 1.89386 a21 1.98878 -0.00009 -0.00002 0.00000 -0.00002 1.98876 a22 1.96911 0.00003 0.00012 0.00000 0.00012 1.96923 a23 1.89227 -0.00002 0.00023 0.00000 0.00023 1.89250 a24 1.96171 0.00000 0.00024 0.00000 0.00024 1.96195 a25 1.98597 0.00001 -0.00044 0.00000 -0.00044 1.98554 a26 1.92676 0.00004 0.00018 0.00000 0.00018 1.92694 a27 1.95372 -0.00003 -0.00002 0.00000 -0.00002 1.95370 a28 1.96199 -0.00002 -0.00016 0.00000 -0.00016 1.96183 a29 1.87184 0.00001 0.00009 0.00000 0.00009 1.87193 a30 1.98385 0.00001 -0.00004 0.00000 -0.00004 1.98380 a31 1.97562 -0.00005 -0.00003 0.00000 -0.00003 1.97559 a32 1.89966 0.00011 0.00028 0.00000 0.00028 1.89994 a33 1.92953 0.00003 -0.00017 0.00000 -0.00017 1.92936 a34 2.02606 -0.00025 -0.00003 0.00000 -0.00003 2.02603 a35 1.90456 -0.00002 0.00027 0.00000 0.00027 1.90483 a36 2.00760 0.00004 -0.00065 0.00000 -0.00065 2.00695 a37 1.93090 -0.00005 0.00027 0.00000 0.00027 1.93116 a38 1.90242 -0.00001 -0.00016 0.00000 -0.00016 1.90225 a39 1.89887 0.00002 0.00001 0.00000 0.00001 1.89887 a40 1.90250 -0.00001 0.00016 0.00000 0.00016 1.90266 d1 -0.00557 0.00065 0.00028 0.00000 0.00028 -0.00529 d2 0.01062 0.00025 -0.00039 0.00000 -0.00039 0.01023 d3 -0.01910 0.00078 0.00038 0.00000 0.00038 -0.01872 d4 3.05530 0.00039 0.00080 0.00000 0.00080 3.05610 d6 5.38044 -0.00014 0.00004 0.00000 0.00004 5.38048 d7 3.36581 0.00008 -0.00032 0.00000 -0.00032 3.36549 d8 1.21934 0.00007 0.00001 0.00000 0.00001 1.21935 d10 3.53225 0.00020 -0.00097 0.00000 -0.00097 3.53128 d11 1.46711 -0.00033 -0.00064 0.00000 -0.00064 1.46647 d12 5.61130 -0.00062 -0.00051 0.00000 -0.00051 5.61079 d13 3.14098 -0.00003 -0.00354 0.00000 -0.00354 3.13743 d14 3.13792 -0.00008 -0.00025 0.00000 -0.00025 3.13767 d15 3.13067 0.00003 0.00030 0.00000 0.00030 3.13096 d16 3.15979 -0.00002 -0.00030 0.00000 -0.00030 3.15949 d17 3.16208 -0.00009 -0.00008 0.00000 -0.00008 3.16200 d18 4.51980 -0.00066 -0.00040 0.00000 -0.00040 4.51940 d19 3.76311 -0.00003 0.00047 0.00000 0.00047 3.76358 d20 1.70165 -0.00001 0.00062 0.00000 0.00062 1.70227 d21 5.82538 -0.00008 0.00052 0.00000 0.00052 5.82590 d22 2.75114 0.00003 -0.00441 0.00000 -0.00441 2.74673 d23 0.69351 0.00003 -0.00475 0.00000 -0.00475 0.68877 d24 4.82884 0.00002 -0.00450 0.00000 -0.00450 4.82434 d25 3.14770 -0.00002 -0.00247 0.00000 -0.00247 3.14524 d26 1.06449 -0.00010 -0.00261 0.00000 -0.00261 1.06188 d27 5.23637 0.00003 -0.00244 0.00000 -0.00244 5.23393 d28 3.08741 -0.00003 0.00287 0.00000 0.00287 3.09029 d29 1.02819 0.00001 0.00283 0.00000 0.00283 1.03102 d30 5.14415 0.00000 0.00298 0.00000 0.00298 5.14713 d31 3.09893 -0.00018 0.00281 0.00000 0.00281 3.10175 d32 1.05570 -0.00014 0.00291 0.00000 0.00291 1.05862 d33 5.20190 0.00023 0.00330 0.00000 0.00330 5.20521 d34 3.20683 0.00009 0.00232 0.00000 0.00232 3.20915 d35 1.10471 0.00004 0.00256 0.00000 0.00256 1.10726 d36 5.25673 0.00005 0.00277 0.00000 0.00277 5.25950 d37 2.11967 0.00006 0.03996 0.00000 0.03996 2.15963 d38 6.31668 0.00001 0.04098 0.00000 0.04098 6.35765 d39 4.22917 -0.00006 0.03992 0.00000 0.03992 4.26909 d5 6.46900 0.00051 0.00057 0.00000 0.00057 6.46957 d9 2.61799 -0.01779 0.00000 0.00000 0.00000 2.61799 Item Value Threshold Converged? Maximum Force 0.000780 0.002500 YES RMS Force 0.000208 0.001667 YES Maximum Displacement 0.040976 0.010000 NO RMS Displacement 0.006482 0.006667 YES Predicted change in Energy=-1.536119D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.367498( 1) 3 3 N 2 1.339233( 2) 1 121.560( 42) 4 4 C 3 1.346756( 3) 2 119.262( 43) 1 -0.303( 82) 0 5 5 C 4 1.360927( 4) 3 121.391( 44) 2 0.586( 83) 0 6 6 C 1 1.399994( 5) 2 121.288( 45) 3 -1.073( 84) 0 7 7 C 6 1.530074( 6) 1 123.367( 46) 2 175.102( 85) 0 8 8 Si 7 1.938953( 7) 6 117.412( 47) 1 370.679( 86) 0 9 9 C 8 1.901123( 8) 7 110.679( 48) 6 308.279( 87) 0 10 10 C 8 1.883811( 9) 7 109.411( 49) 6 192.828( 88) 0 11 11 C 8 1.882029( 10) 7 109.938( 50) 6 69.863( 89) 0 12 12 Si 7 1.959787( 11) 6 112.153( 51) 1 150.000( 90) 0 13 13 C 12 1.879700( 12) 7 114.071( 52) 6 202.328( 91) 0 14 14 C 12 1.889077( 13) 7 109.287( 53) 6 84.022( 92) 0 15 15 C 12 1.886721( 14) 7 109.342( 54) 6 321.474( 93) 0 16 16 C 3 1.495440( 15) 2 121.250( 55) 1 179.762( 94) 0 17 17 H 1 1.063059( 16) 2 117.553( 56) 3 179.775( 95) 0 18 18 H 2 1.068717( 17) 1 121.441( 57) 6 179.391( 96) 0 19 19 H 4 1.069502( 18) 3 116.690( 58) 2 181.025( 97) 0 20 20 H 5 1.064547( 19) 4 117.826( 59) 3 181.169( 98) 0 21 21 H 7 1.100824( 20) 6 103.220( 60) 1 258.943( 99) 0 22 22 H 9 1.087332( 21) 8 108.510( 61) 7 215.637(100) 0 23 23 H 9 1.087407( 22) 8 113.947( 62) 7 97.533(101) 0 24 24 H 9 1.088106( 23) 8 112.829( 63) 7 333.800(102) 0 25 25 H 10 1.087924( 24) 8 108.432( 64) 7 157.376(103) 0 26 26 H 10 1.088590( 25) 8 112.412( 65) 7 39.463(104) 0 27 27 H 10 1.082278( 26) 8 113.763( 66) 7 276.414(105) 0 28 28 H 11 1.088088( 27) 8 110.406( 67) 7 180.209(106) 0 29 29 H 11 1.087435( 28) 8 111.939( 68) 7 60.842(107) 0 30 30 H 11 1.088457( 29) 8 112.404( 69) 7 299.882(108) 0 31 31 H 13 1.089307( 30) 12 107.254( 70) 7 177.060(109) 0 32 32 H 13 1.085474( 31) 12 113.664( 71) 7 59.073(110) 0 33 33 H 13 1.084697( 32) 12 113.193( 72) 7 294.909(111) 0 34 34 H 14 1.088675( 33) 12 108.859( 73) 7 177.717(112) 0 35 35 H 14 1.088863( 34) 12 110.544( 74) 7 60.654(113) 0 36 36 H 14 1.085850( 35) 12 116.083( 75) 7 298.236(114) 0 37 37 H 15 1.088281( 36) 12 109.139( 76) 7 183.871(115) 0 38 38 H 15 1.084970( 37) 12 114.990( 77) 7 63.441(116) 0 39 39 H 15 1.088515( 38) 12 110.647( 78) 7 301.347(117) 0 40 40 H 16 1.079168( 39) 3 108.991( 79) 2 123.738(118) 0 41 41 H 16 1.077597( 40) 3 108.797( 80) 2 364.267(119) 0 42 42 H 16 1.079327( 41) 3 109.014( 81) 2 244.601(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.367498 3 7 0 1.141150 0.000000 2.068444 4 6 0 2.317002 -0.006212 1.411874 5 6 0 2.369609 -0.000597 0.051976 6 6 0 1.196181 0.022394 -0.727072 7 6 0 1.256137 -0.085617 -2.252151 8 14 0 -0.415750 0.057805 -3.223624 9 6 0 -1.707587 -1.145302 -2.517961 10 6 0 -0.152905 -0.490751 -5.006527 11 6 0 -1.064239 1.821993 -3.128040 12 14 0 2.795539 0.868734 -3.000629 13 6 0 2.596558 1.346956 -4.807555 14 6 0 4.318162 -0.246861 -2.925272 15 6 0 3.059464 2.474727 -2.046246 16 6 0 1.133063 0.005316 3.563852 17 1 0 -0.942484 -0.003700 -0.491737 18 1 0 -0.911778 -0.007377 1.924959 19 1 0 3.202161 -0.023057 2.011911 20 1 0 3.329197 -0.025217 -0.408291 21 1 0 1.537217 -1.136756 -2.419233 22 1 0 -2.313572 -1.521472 -3.338673 23 1 0 -2.399151 -0.687637 -1.814587 24 1 0 -1.258851 -2.011148 -2.035341 25 1 0 -1.113614 -0.791410 -5.419107 26 1 0 0.507089 -1.353117 -5.082420 27 1 0 0.239881 0.286876 -5.648666 28 1 0 -2.004769 1.910242 -3.667994 29 1 0 -0.371268 2.534075 -3.569907 30 1 0 -1.249383 2.141022 -2.103989 31 1 0 3.483602 1.911669 -5.091883 32 1 0 1.740192 1.986420 -4.997229 33 1 0 2.537612 0.491506 -5.471858 34 1 0 5.159156 0.274422 -3.379370 35 1 0 4.157165 -1.152953 -3.507252 36 1 0 4.636758 -0.553464 -1.933525 37 1 0 3.870920 3.034508 -2.507266 38 1 0 3.311840 2.349112 -0.998541 39 1 0 2.171226 3.101869 -2.097149 40 1 0 1.696042 -0.843229 3.921105 41 1 0 0.113743 -0.067150 3.905831 42 1 0 1.570844 0.927418 3.914599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367498 0.000000 3 N 2.362347 1.339233 0.000000 4 C 2.713287 2.317435 1.346756 0.000000 5 C 2.370179 2.710285 2.361198 1.360927 0.000000 6 C 1.399994 2.412173 2.796147 2.414984 1.408679 7 C 2.580193 3.832372 4.322972 3.815340 2.560478 8 Si 3.250837 4.610271 5.516635 5.381438 4.300138 9 C 3.250799 4.395949 5.519250 5.739202 4.953630 10 C 5.032845 6.394718 7.209066 6.894280 5.673780 11 C 3.773181 4.966098 5.931849 5.948608 5.022514 12 Si 4.192077 5.258353 5.402518 4.523793 3.202429 13 C 5.627521 6.832840 7.156247 6.371069 5.048015 14 C 5.221559 6.093877 5.923811 4.782613 3.566723 15 C 4.435281 5.209438 5.170578 4.320290 3.317479 16 C 3.739639 2.471402 1.495440 2.456187 3.723218 17 H 1.063059 2.084478 3.300919 3.774651 3.356425 18 H 2.129991 1.068717 2.057949 3.269294 3.778308 19 H 3.781819 3.266441 2.061916 1.069502 2.129553 20 H 3.354235 3.773276 3.304905 2.082762 1.064547 21 H 3.083495 4.242003 4.646324 4.069837 2.844399 22 H 4.337537 5.460361 6.594459 6.804846 5.978439 23 H 3.085692 4.044062 5.299481 5.754693 5.166928 24 H 3.126025 4.148341 5.161954 5.356284 4.643805 25 H 5.588666 6.922751 7.859625 7.684267 6.533833 26 H 5.283849 6.609805 7.305328 6.875013 5.626750 27 H 5.661030 7.026123 7.774854 7.365565 6.092265 28 H 4.595900 5.746677 6.815610 6.939420 6.051831 29 H 4.393587 5.562135 6.363956 6.204675 5.201442 30 H 3.251415 4.265695 5.263821 5.448945 4.725655 31 H 6.458888 7.583770 7.772505 6.880267 5.599734 32 H 5.652118 6.890856 7.363997 6.736460 5.462497 33 H 6.051635 7.311487 7.684259 6.905227 5.548255 34 H 6.173519 7.016050 6.774833 5.577869 4.430728 35 H 5.559868 6.509571 6.443138 5.375780 4.146249 36 H 5.054144 5.718619 5.342411 4.107609 3.063959 37 H 5.520747 6.261474 6.131640 5.198105 4.244470 38 H 4.181351 4.699442 4.431322 3.513880 2.740898 39 H 4.328262 5.132212 5.294791 4.689847 3.779338 40 H 4.354614 3.179387 2.109810 2.717063 4.016700 41 H 3.908064 2.541767 2.106197 3.328346 4.466045 42 H 4.318766 3.132950 2.110221 2.773455 4.052048 6 7 8 9 10 6 C 0.000000 7 C 1.530074 0.000000 8 Si 2.971926 1.938953 0.000000 9 C 3.605920 3.158678 1.901123 0.000000 10 C 4.516313 3.120276 1.883811 3.006399 0.000000 11 C 3.756687 3.128946 1.882029 3.096922 3.115771 12 Si 2.905735 1.959787 3.319595 4.956556 3.816432 13 C 4.512855 3.221659 3.639334 5.475332 3.313051 14 C 3.827708 3.139281 4.753079 6.105960 4.937768 15 C 3.350519 3.138431 4.393728 6.004323 5.279833 16 C 4.291422 5.818016 6.962141 6.810408 8.680507 17 H 2.151732 2.817748 2.782883 2.448309 4.609119 18 H 3.387868 4.706828 5.172833 4.654860 6.989638 19 H 3.395299 4.687553 6.364484 6.773832 7.793182 20 H 2.157231 2.775076 4.685896 5.574450 5.786669 21 H 2.079265 1.100824 2.426541 3.246317 3.157203 22 H 4.639218 3.998129 2.471655 1.087332 2.917637 23 H 3.822727 3.730284 2.544592 1.087407 3.908052 24 H 3.445873 3.174876 2.530494 1.088106 3.516059 25 H 5.292695 4.017894 2.455265 2.982397 1.087924 26 H 4.619084 3.190306 2.509473 3.394765 1.088590 27 H 5.020612 3.564806 2.522529 3.955386 1.082278 28 H 4.739099 4.076956 2.480719 3.278298 3.314489 29 H 4.104527 3.353761 2.500760 4.053412 3.355761 30 H 3.516428 3.355221 2.507652 3.343837 4.068565 31 H 5.277615 4.124903 4.704482 6.551228 4.359253 32 H 4.731552 3.473198 3.393128 5.276517 3.117736 33 H 4.953029 3.513084 3.736978 5.424607 2.901766 34 H 4.775288 4.078456 5.581287 7.064687 5.608130 35 H 4.228270 3.336232 4.738980 5.947610 4.611187 36 H 3.691167 3.427681 5.250319 6.398637 5.691059 37 H 4.404106 4.078892 5.267777 6.970700 5.904653 38 H 3.156473 3.424231 4.908769 6.301921 6.011092 39 H 3.508702 3.319862 4.150629 5.767212 5.174262 40 H 4.754442 6.235109 7.504578 7.289548 9.123896 41 H 4.758517 6.263078 7.150182 6.763487 8.926403 42 H 4.743896 6.257323 7.460363 7.511465 9.196141 11 12 13 14 15 11 C 0.000000 12 Si 3.977791 0.000000 13 C 4.055597 1.879700 0.000000 14 C 5.769880 1.889077 3.007850 0.000000 15 C 4.312918 1.886721 3.018439 3.124748 0.000000 16 C 7.273917 6.826546 8.603620 7.233061 6.425124 17 H 3.209061 4.585683 5.742419 5.801346 4.957286 18 H 5.376117 6.226812 7.711640 7.136832 6.140202 19 H 6.930041 5.107464 6.982035 5.066687 4.767382 20 H 5.487394 2.793592 4.666170 2.713369 3.000895 21 H 4.003021 2.437906 3.604873 2.963383 3.936897 22 H 3.575466 5.650697 5.873234 6.765754 6.819786 23 H 3.131356 5.551017 6.168836 6.822771 6.312740 24 H 3.990593 5.065923 5.816031 5.916735 6.226639 25 H 3.475817 4.887391 4.325735 6.001661 6.281594 26 H 4.045985 3.808869 3.425175 4.516788 5.512291 27 H 3.226587 3.725862 2.717566 4.932963 5.070913 28 H 1.088088 4.957123 4.773689 6.721918 5.347444 29 H 1.087435 3.622997 3.427685 5.489983 3.754329 30 H 1.088457 4.334060 4.767712 6.113432 4.322135 31 H 4.954551 2.436080 1.089307 3.170165 3.126153 32 H 3.374276 2.519800 1.085474 3.990800 3.269131 33 H 4.498556 2.513126 1.084697 3.193845 3.992532 34 H 6.417849 2.466442 3.123611 1.088675 3.320733 35 H 6.021392 2.489560 3.221153 1.088863 4.061963 36 H 6.290550 2.559579 4.004255 1.085850 3.416212 37 H 5.119702 2.467879 3.124606 3.337985 1.088281 38 H 4.895170 2.542919 4.003066 3.385860 1.084970 39 H 3.628919 2.488561 3.256828 4.063141 1.088515 40 H 8.025772 7.214576 9.044189 7.355545 6.962545 41 H 7.377794 7.467737 9.169906 8.023304 7.110952 42 H 7.572496 7.023083 8.792274 7.463948 6.335758 16 17 18 19 20 16 C 0.000000 17 H 4.555851 0.000000 18 H 2.620593 2.416894 0.000000 19 H 2.586599 4.842180 4.114888 0.000000 20 H 4.538927 4.272550 4.840480 2.423535 0.000000 21 H 6.104505 3.338858 5.113226 4.862860 2.913863 22 H 7.864809 3.505504 5.653612 7.829260 6.531980 23 H 6.471810 2.083166 4.081573 6.816044 5.935523 24 H 6.413918 2.551988 4.451913 6.342979 5.257509 25 H 9.293863 4.992869 7.388556 8.627648 6.740467 26 H 8.774691 4.999656 7.275134 7.704675 5.619172 27 H 9.259996 5.298710 7.666335 8.219222 6.091207 28 H 8.110137 3.857490 6.012737 7.944248 6.543917 29 H 7.716744 4.030101 6.078213 7.103873 5.499021 30 H 6.508587 2.700625 4.578429 6.437399 5.341477 31 H 9.169567 6.664849 8.499305 7.367921 5.070641 32 H 8.808263 5.608635 7.676253 7.436625 5.256422 33 H 9.157139 6.095728 8.176801 7.530817 5.151050 34 H 8.030578 6.756166 8.066695 5.743191 3.502263 35 H 7.777357 6.034942 7.517676 5.714005 3.400129 36 H 6.542879 5.788690 6.780293 4.231533 2.077282 37 H 7.316443 6.038371 7.195269 5.497173 3.749811 38 H 5.572780 4.887928 5.651446 3.834323 2.446658 39 H 6.535546 4.681570 5.945560 5.264254 3.737888 40 H 1.079168 5.209588 3.388802 2.566340 4.698937 41 H 1.077597 4.523079 2.231394 3.623148 5.380757 42 H 1.079327 5.157480 3.316010 2.680451 4.763055 21 22 23 24 25 21 H 0.000000 22 H 3.977682 0.000000 23 H 4.007780 1.739380 0.000000 24 H 2.954646 1.746680 1.760880 0.000000 25 H 4.018136 2.510198 3.828308 3.599823 0.000000 26 H 2.863659 3.320411 4.423554 3.582770 1.748013 27 H 3.760192 3.889256 4.755452 4.536874 1.745665 28 H 4.836245 3.461282 3.215529 4.312684 3.340580 29 H 4.294341 4.502607 4.192002 4.878703 3.876786 30 H 4.313739 4.008841 3.067088 4.152748 4.428047 31 H 4.497150 6.961855 7.218299 6.871812 5.343043 32 H 4.054811 5.611517 5.866341 5.809268 4.004814 33 H 3.601464 5.668911 6.256008 5.699654 3.870415 34 H 4.003964 7.685607 7.778310 6.944138 6.681629 35 H 2.836930 6.483414 6.787261 5.677697 5.618453 36 H 3.191128 7.156715 7.038193 6.073995 6.728498 37 H 4.780519 7.726327 7.324477 7.210819 6.925464 38 H 4.161601 7.218234 6.519447 6.401409 6.999209 39 H 4.297865 6.559732 5.943782 6.157288 6.081382 40 H 6.349116 8.321142 7.049325 6.750902 9.753790 41 H 6.570903 7.777515 6.278759 6.400052 9.433208 42 H 6.661785 8.584620 7.154917 7.214161 9.862999 26 27 28 29 30 26 H 0.000000 27 H 1.755452 0.000000 28 H 4.354256 3.405412 0.000000 29 H 4.262566 3.121641 1.751318 0.000000 30 H 4.915817 4.268548 1.752136 1.753423 0.000000 31 H 4.417980 3.670379 5.670069 4.190922 5.601898 32 H 3.560942 2.358761 3.974595 2.606807 4.163208 33 H 2.770797 2.313591 5.089201 4.031264 5.329614 34 H 5.214498 5.417483 7.353981 5.977284 6.795599 35 H 3.980487 4.690829 6.883199 5.839932 6.484611 36 H 5.254441 5.817299 7.293018 6.106633 6.475799 37 H 6.099019 5.531936 6.093848 4.401795 5.213296 38 H 6.184755 5.942508 5.965309 4.495711 4.697879 39 H 5.614989 4.926210 4.618058 2.992605 3.553005 40 H 9.095992 9.745669 8.880993 8.473206 7.340507 41 H 9.088294 9.561885 8.109315 7.930212 6.546149 42 H 9.342311 9.676662 8.440774 7.897529 6.756472 31 32 33 34 35 31 H 0.000000 32 H 1.747577 0.000000 33 H 1.748182 1.759523 0.000000 34 H 2.901854 4.151833 3.361268 0.000000 35 H 3.515202 4.232901 3.030985 1.748639 0.000000 36 H 4.169157 4.922132 4.244782 1.746071 1.751003 37 H 2.844473 3.440698 4.127151 3.168311 4.314712 38 H 4.120231 4.311743 4.905170 3.658587 4.390064 39 H 3.479560 3.136954 4.282160 4.308860 4.902637 40 H 9.592642 9.356578 9.524574 8.157159 7.831573 41 H 9.809716 9.280461 9.701973 8.868316 8.513638 42 H 9.259812 8.976127 9.446176 8.155022 8.130244 36 37 38 39 40 36 H 0.000000 37 H 3.713385 0.000000 38 H 3.324838 1.748882 0.000000 39 H 4.412151 1.749769 1.753449 0.000000 40 H 6.558084 7.816067 6.083154 7.211726 0.000000 41 H 7.402179 8.053849 6.333957 7.093074 1.762443 42 H 6.767082 7.139365 5.402891 6.421045 1.775080 41 42 41 H 0.000000 42 H 1.764196 0.000000 Interatomic angles: C1-C2-N3=121.5601 C2-N3-C4=119.2615 N3-C4-C5=121.3914 C2-C1-C6=121.288 C1-C6-C7=123.3667 C6-C7-Si8=117.4119 C7-Si8-C9=110.6792 C7-Si8-C10=109.411 C9-Si8-C10=105.1788 C7-Si8-C11=109.9378 C9-Si8-C11=109.8906 C10-Si8-C11=111.6605 C6-C7-Si12=112.1526 Si8-C7-Si12=116.7392 C7-Si12-C13=114.0712 C7-Si12-C14=109.2874 C13-Si12-C14=105.8973 C7-Si12-C15=109.3416 C13-Si12-C15=106.5294 C14-Si12-C15=111.7004 C2-N3-C16=121.25 C4-N3-C16=119.4884 C2-C1-H17=117.553 C6-C1-H17=121.1535 C1-C2-H18=121.4407 N3-C2-H18=116.9976 N3-C4-H19=116.69 C5-C4-H19=121.9171 C4-C5-H20=117.8255 C6-C7-H21=103.2203 Si8-C7-H21=102.4009 Si12-C7-H21=101.9147 Si8-C9-H22=108.5101 Si8-C9-H23=113.9475 H22-C9-H23=106.2242 Si8-C9-H24=112.8287 H22-C9-H24=106.8177 H23-C9-H24=108.0765 Si8-C10-H25=108.4323 Si8-C10-H26=112.4115 H25-C10-H26=106.8592 Si8-C10-H27=113.7628 H25-C10-H27=107.1004 H26-C10-H27=107.9263 Si8-C11-H28=110.4057 Si8-C11-H29=111.9385 H28-C11-H29=107.2224 Si8-C11-H30=112.4045 H28-C11-H30=107.222 H29-C11-H30=107.383 Si12-C13-H31=107.2536 Si12-C13-H32=113.6636 H31-C13-H32=106.9436 Si12-C13-H33=113.193 H31-C13-H33=107.0525 H32-C13-H33=108.3437 Si12-C14-H34=108.8585 Si12-C14-H35=110.544 H34-C14-H35=106.8418 Si12-C14-H36=116.083 H34-C14-H36=106.8286 H35-C14-H36=107.2524 Si12-C15-H37=109.1386 Si12-C15-H38=114.9898 H37-C15-H38=107.1685 Si12-C15-H39=110.6475 H37-C15-H39=106.9944 H38-C15-H39=107.5582 N3-C16-H40=108.9911 N3-C16-H41=108.7974 H40-C16-H41=109.6049 N3-C16-H42=109.0143 H40-C16-H42=110.6453 H41-C16-H42=109.7546 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.630039 1.207473 0.081537 2 6 0 -2.992366 1.194133 0.199596 3 7 0 -3.701783 0.074837 0.006069 4 6 0 -3.059692 -1.063662 -0.318414 5 6 0 -1.704964 -1.102930 -0.442077 6 6 0 -0.915441 0.043475 -0.225779 7 6 0 0.593962 0.023949 -0.475678 8 14 0 1.590438 1.631348 -0.048079 9 6 0 0.796166 3.151654 -0.867877 10 6 0 3.316679 1.514623 -0.793204 11 6 0 1.653844 1.869858 1.817698 12 14 0 1.406998 -1.681902 0.043751 13 6 0 3.250318 -1.576759 0.396441 14 6 0 1.220773 -2.918624 -1.372036 15 6 0 0.592303 -2.306026 1.626930 16 6 0 -5.190999 0.066950 0.142133 17 1 0 -1.131295 2.131880 0.245306 18 1 0 -3.539469 2.079190 0.443539 19 1 0 -3.667542 -1.928669 -0.480023 20 1 0 -1.257916 -2.028420 -0.719343 21 1 0 0.666924 -0.014430 -1.573411 22 1 0 1.587204 3.834152 -1.169116 23 1 0 0.141703 3.717084 -0.208770 24 1 0 0.236246 2.902247 -1.766910 25 1 0 3.711105 2.522134 -0.906914 26 1 0 3.311402 1.063943 -1.784106 27 1 0 4.019696 0.964863 -0.180949 28 1 0 2.208541 2.772361 2.066160 29 1 0 2.148762 1.040098 2.316768 30 1 0 0.663012 1.969335 2.257125 31 1 0 3.573679 -2.564442 0.722800 32 1 0 3.502828 -0.882431 1.191678 33 1 0 3.838829 -1.322375 -0.478494 34 1 0 1.709962 -3.850090 -1.092256 35 1 0 1.723896 -2.554284 -2.266322 36 1 0 0.203202 -3.170629 -1.655076 37 1 0 1.091999 -3.217200 1.950073 38 1 0 -0.464745 -2.534313 1.539215 39 1 0 0.705814 -1.579239 2.429277 40 1 0 -5.625646 -0.296458 -0.776356 41 1 0 -5.528006 1.073437 0.328207 42 1 0 -5.465078 -0.568523 0.970386 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5549817 0.3044743 0.2270736 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1418.3143230838 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65802876 A.U. after 9 cycles Convg = 0.6056D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000602941 0.008272552 -0.000510067 2 6 -0.000067911 0.000001990 -0.000044785 3 7 0.000432902 -0.000004617 0.000008997 4 6 -0.000071938 -0.000014460 0.000042999 5 6 -0.000030937 -0.000001642 -0.000117222 6 6 -0.000417391 -0.010367485 0.000751087 7 6 0.003717279 -0.002034141 0.000222276 8 14 -0.000050722 -0.000142016 0.000002441 9 6 0.000009158 -0.000052082 -0.000041747 10 6 -0.000010178 0.000030699 -0.000013336 11 6 0.000048389 -0.000001415 0.000064892 12 14 -0.002859693 0.004023854 -0.000341629 13 6 0.000002721 0.000122370 0.000013212 14 6 0.000061153 0.000050279 -0.000024975 15 6 -0.000003735 -0.000007043 0.000003916 16 6 -0.000234276 0.000010805 0.000001541 17 1 0.000001951 -0.000044460 -0.000011178 18 1 -0.000021906 -0.000024664 0.000045277 19 1 -0.000018516 0.000018820 -0.000045869 20 1 0.000071485 0.000025205 -0.000031027 21 1 0.000249231 0.000108775 -0.000076943 22 1 -0.000020822 -0.000000691 0.000018282 23 1 0.000029136 0.000057296 0.000021531 24 1 -0.000007863 -0.000027807 -0.000038744 25 1 -0.000010990 0.000017857 0.000005159 26 1 -0.000009383 -0.000021953 0.000000063 27 1 -0.000023131 -0.000048690 0.000025308 28 1 0.000002702 0.000014308 -0.000004066 29 1 0.000075511 0.000044472 0.000003113 30 1 0.000013056 -0.000005921 0.000006934 31 1 -0.000002010 0.000021153 0.000002534 32 1 0.000007997 -0.000000714 -0.000002409 33 1 0.000033037 -0.000007773 0.000017065 34 1 0.000013227 -0.000052397 -0.000064938 35 1 -0.000026186 -0.000020569 0.000075713 36 1 -0.000113586 -0.000058602 0.000127204 37 1 -0.000037335 0.000014309 -0.000030606 38 1 0.000014765 0.000060009 -0.000054970 39 1 -0.000124942 0.000048896 -0.000004287 40 1 0.000014676 0.000041229 -0.000015768 41 1 -0.000058885 -0.000004056 0.000029653 42 1 0.000026903 -0.000041678 -0.000014628 ------------------------------------------------------------------- Cartesian Forces: Max 0.010367485 RMS 0.001322280 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000141( 1) 3 N 2 0.000038( 2) 1 -0.000202( 42) 4 C 3 0.000030( 3) 2 -0.000358( 43) 1 0.000159( 82) 0 5 C 4 0.000150( 4) 3 0.000095( 44) 2 0.000047( 83) 0 6 C 1 0.000002( 5) 2 -0.000342( 45) 3 0.000275( 84) 0 7 C 6 -0.000024( 6) 1 0.000134( 46) 2 0.000154( 85) 0 8 Si 7 -0.000074( 7) 6 -0.000432( 47) 1 0.000383( 86) 0 9 C 8 -0.000007( 8) 7 0.000047( 48) 6 -0.000081( 87) 0 10 C 8 -0.000017( 9) 7 0.000203( 49) 6 0.000182( 88) 0 11 C 8 0.000004( 10) 7 -0.000667( 50) 6 0.000050( 89) 0 12 Si 7 -0.000233( 11) 6 -0.000479( 51) 1 -0.017797( 90) 0 13 C 12 0.000001( 12) 7 0.000347( 52) 6 0.000277( 91) 0 14 C 12 0.000000( 13) 7 -0.000823( 53) 6 -0.000357( 92) 0 15 C 12 0.000034( 14) 7 -0.000112( 54) 6 -0.000771( 93) 0 16 C 3 0.000002( 15) 2 -0.000635( 55) 1 -0.000023( 94) 0 17 H 1 0.000004( 16) 2 0.000022( 56) 3 -0.000079( 95) 0 18 H 2 0.000042( 17) 1 0.000055( 57) 6 0.000042( 96) 0 19 H 4 -0.000041( 18) 3 0.000056( 58) 2 -0.000033( 97) 0 20 H 5 0.000077( 19) 4 -0.000005( 59) 3 -0.000048( 98) 0 21 H 7 -0.000029( 20) 6 0.000182( 60) 1 -0.000541( 99) 0 22 H 9 -0.000002( 21) 8 0.000048( 61) 7 -0.000029( 100) 0 23 H 9 0.000020( 22) 8 -0.000126( 62) 7 -0.000040( 101) 0 24 H 9 0.000002( 23) 8 0.000018( 63) 7 -0.000090( 102) 0 25 H 10 0.000003( 24) 8 -0.000027( 64) 7 0.000033( 103) 0 26 H 10 0.000012( 25) 8 0.000001( 65) 7 0.000040( 104) 0 27 H 10 -0.000058( 26) 8 0.000024( 66) 7 -0.000004( 105) 0 28 H 11 0.000001( 27) 8 0.000026( 67) 7 -0.000015( 106) 0 29 H 11 0.000076( 28) 8 -0.000028( 68) 7 -0.000079( 107) 0 30 H 11 0.000003( 29) 8 -0.000024( 69) 7 0.000020( 108) 0 31 H 13 0.000009( 30) 12 0.000001( 70) 7 -0.000038( 109) 0 32 H 13 -0.000006( 31) 12 0.000009( 71) 7 0.000007( 110) 0 33 H 13 -0.000006( 32) 12 -0.000043( 72) 7 -0.000058( 111) 0 34 H 14 0.000012( 33) 12 0.000076( 73) 7 -0.000146( 112) 0 35 H 14 -0.000019( 34) 12 0.000002( 74) 7 -0.000155( 113) 0 36 H 14 0.000099( 35) 12 -0.000218( 75) 7 0.000196( 114) 0 37 H 15 -0.000008( 36) 12 -0.000013( 76) 7 0.000096( 115) 0 38 H 15 -0.000057( 37) 12 0.000111( 77) 7 0.000049( 116) 0 39 H 15 0.000130( 38) 12 -0.000053( 78) 7 0.000037( 117) 0 40 H 16 -0.000030( 39) 3 -0.000013( 79) 2 0.000068( 118) 0 41 H 16 0.000065( 40) 3 0.000019( 80) 2 0.000000( 119) 0 42 H 16 -0.000029( 41) 3 -0.000011( 81) 2 -0.000081( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.017797332 RMS 0.001635600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 22 out of a maximum of 130 on scan point 6 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 9 10 11 12 13 14 15 16 17 18 19 21 22 Eigenvalues --- 0.00022 0.00168 0.00172 0.00331 0.00453 Eigenvalues --- 0.00458 0.00719 0.02024 0.03315 0.03618 Eigenvalues --- 0.04125 0.05417 0.07534 0.07624 0.07761 Eigenvalues --- 0.07814 0.07858 0.08025 0.08110 0.08178 Eigenvalues --- 0.08202 0.08540 0.08721 0.08898 0.09240 Eigenvalues --- 0.09461 0.10373 0.12219 0.12407 0.15666 Eigenvalues --- 0.16743 0.17342 0.17778 0.18322 0.18444 Eigenvalues --- 0.18643 0.19137 0.19543 0.19827 0.20003 Eigenvalues --- 0.20404 0.20530 0.20892 0.21768 0.22198 Eigenvalues --- 0.23037 0.24274 0.24415 0.26045 0.28271 Eigenvalues --- 0.29862 0.30031 0.30174 0.30352 0.31088 Eigenvalues --- 0.31277 0.31433 0.31690 0.31982 0.32334 Eigenvalues --- 0.32490 0.32644 0.32850 0.33424 0.33633 Eigenvalues --- 0.33733 0.34037 0.34114 0.34378 0.34986 Eigenvalues --- 0.35115 0.35171 0.35810 0.36400 0.37363 Eigenvalues --- 0.37643 0.38299 0.38321 0.38350 0.38398 Eigenvalues --- 0.38422 0.38481 0.38511 0.38523 0.38563 Eigenvalues --- 0.38613 0.38753 0.38874 0.39066 0.39190 Eigenvalues --- 0.39293 0.39483 0.39507 0.39755 0.40308 Eigenvalues --- 0.40705 0.40928 0.41156 0.41247 0.41318 Eigenvalues --- 0.41621 0.43704 0.44604 0.44763 0.47259 Eigenvalues --- 0.48185 0.48540 0.49278 0.51830 0.56219 Eigenvalues --- 0.57944 0.59911 0.61786 0.73968 0.80989 Eigenvalues --- 0.83738 2.07158 3.46293 24.159481000.00000 RFO step: Lambda=-2.08468482D-05. Quartic linear search produced a step of 0.00443. Maximum step size ( 0.071) exceeded in Quadratic search. -- Step size scaled by 0.664 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.58420 -0.00014 0.00000 -0.00023 -0.00023 2.58397 r2 2.53078 0.00004 0.00000 0.00034 0.00034 2.53112 r3 2.54500 0.00003 0.00000 -0.00029 -0.00029 2.54470 r4 2.57178 0.00015 0.00000 0.00024 0.00024 2.57202 r5 2.64561 0.00000 0.00000 0.00030 0.00030 2.64591 r6 2.89142 -0.00002 0.00000 0.00019 0.00019 2.89161 r7 3.66409 -0.00007 0.00000 0.00020 0.00020 3.66429 r8 3.59260 -0.00001 0.00000 0.00004 0.00004 3.59265 r9 3.55989 -0.00002 0.00000 -0.00053 -0.00053 3.55936 r10 3.55652 0.00000 0.00000 0.00004 0.00004 3.55656 r11 3.70346 -0.00023 0.00000 -0.00007 -0.00007 3.70339 r12 3.55212 0.00000 0.00000 0.00001 0.00001 3.55213 r13 3.56984 0.00000 0.00000 0.00043 0.00043 3.57027 r14 3.56539 0.00003 0.00000 0.00015 0.00015 3.56554 r15 2.82597 0.00000 0.00000 0.00000 0.00000 2.82598 r16 2.00889 0.00000 0.00000 -0.00004 -0.00004 2.00885 r17 2.01958 0.00004 0.00000 0.00006 0.00006 2.01964 r18 2.02107 -0.00004 0.00000 -0.00007 -0.00007 2.02100 r19 2.01170 0.00008 0.00000 0.00004 0.00004 2.01174 r20 2.08026 -0.00003 0.00000 -0.00004 -0.00004 2.08022 r21 2.05476 0.00000 0.00000 -0.00004 -0.00004 2.05472 r22 2.05490 0.00002 0.00000 0.00012 0.00012 2.05503 r23 2.05622 0.00000 0.00000 -0.00005 -0.00005 2.05617 r24 2.05588 0.00000 0.00000 0.00016 0.00016 2.05604 r25 2.05714 0.00001 0.00000 0.00011 0.00011 2.05725 r26 2.04521 -0.00006 0.00000 -0.00038 -0.00038 2.04483 r27 2.05619 0.00000 0.00000 -0.00002 -0.00002 2.05617 r28 2.05495 0.00008 0.00000 0.00006 0.00006 2.05502 r29 2.05689 0.00000 0.00000 -0.00003 -0.00003 2.05686 r30 2.05849 0.00001 0.00000 0.00004 0.00004 2.05853 r31 2.05125 -0.00001 0.00000 -0.00005 -0.00005 2.05120 r32 2.04978 -0.00001 0.00000 0.00006 0.00006 2.04984 r33 2.05730 0.00001 0.00000 -0.00010 -0.00010 2.05720 r34 2.05765 -0.00002 0.00000 -0.00004 -0.00004 2.05761 r35 2.05196 0.00010 0.00000 0.00018 0.00018 2.05214 r36 2.05655 -0.00001 0.00000 0.00000 0.00000 2.05656 r37 2.05030 -0.00006 0.00000 -0.00005 -0.00005 2.05024 r38 2.05699 0.00013 0.00000 0.00009 0.00009 2.05709 r39 2.03933 -0.00003 0.00000 -0.00013 -0.00013 2.03920 r40 2.03636 0.00007 0.00000 0.00008 0.00008 2.03645 r41 2.03963 -0.00003 0.00000 0.00005 0.00005 2.03968 a1 2.12162 -0.00020 0.00000 0.00006 0.00006 2.12169 a2 2.08151 -0.00036 0.00000 -0.00004 -0.00004 2.08146 a3 2.11868 0.00009 0.00000 0.00006 0.00006 2.11874 a4 2.11687 -0.00034 0.00000 -0.00008 -0.00008 2.11679 a5 2.15316 0.00013 0.00000 -0.00009 -0.00009 2.15307 a6 2.04922 -0.00043 0.00000 -0.00053 -0.00052 2.04870 a7 1.93172 0.00005 0.00000 0.00068 0.00069 1.93240 a8 1.90958 0.00020 0.00000 0.00101 0.00101 1.91060 a9 1.91878 -0.00067 0.00000 -0.00087 -0.00087 1.91791 a10 1.95743 -0.00048 0.00000 -0.00103 -0.00103 1.95641 a11 1.99092 0.00035 0.00000 0.00077 0.00077 1.99169 a12 1.90742 -0.00082 0.00000 -0.00059 -0.00059 1.90684 a13 1.90837 -0.00011 0.00000 -0.00028 -0.00028 1.90809 a14 2.11621 -0.00064 0.00000 -0.00106 -0.00106 2.11515 a15 2.05169 0.00002 0.00000 0.00002 0.00002 2.05170 a16 2.11954 0.00005 0.00000 0.00013 0.00013 2.11967 a17 2.03662 0.00006 0.00000 0.00018 0.00018 2.03681 a18 2.05644 0.00000 0.00000 -0.00022 -0.00022 2.05622 a19 1.80153 0.00018 0.00000 0.00051 0.00051 1.80205 a20 1.89386 0.00005 0.00000 0.00025 0.00025 1.89410 a21 1.98876 -0.00013 0.00000 -0.00101 -0.00101 1.98775 a22 1.96923 0.00002 0.00000 0.00043 0.00043 1.96967 a23 1.89250 -0.00003 0.00000 -0.00119 -0.00119 1.89131 a24 1.96195 0.00000 0.00000 -0.00117 -0.00117 1.96078 a25 1.98554 0.00002 0.00000 0.00216 0.00216 1.98769 a26 1.92694 0.00003 0.00000 0.00016 0.00017 1.92711 a27 1.95370 -0.00003 0.00000 -0.00021 -0.00021 1.95349 a28 1.96183 -0.00002 0.00000 0.00001 0.00001 1.96183 a29 1.87193 0.00000 0.00000 -0.00042 -0.00042 1.87150 a30 1.98380 0.00001 0.00000 0.00016 0.00016 1.98396 a31 1.97559 -0.00004 0.00000 0.00004 0.00004 1.97563 a32 1.89994 0.00008 0.00000 0.00091 0.00091 1.90085 a33 1.92936 0.00000 0.00000 0.00039 0.00039 1.92974 a34 2.02603 -0.00022 0.00000 -0.00154 -0.00154 2.02449 a35 1.90483 -0.00001 0.00000 -0.00002 -0.00002 1.90481 a36 2.00695 0.00011 0.00000 0.00054 0.00054 2.00749 a37 1.93116 -0.00005 0.00000 -0.00031 -0.00031 1.93085 a38 1.90225 -0.00001 0.00000 -0.00016 -0.00016 1.90210 a39 1.89887 0.00002 0.00000 0.00009 0.00009 1.89897 a40 1.90266 -0.00001 0.00000 0.00010 0.00010 1.90276 d1 -0.00529 0.00016 0.00000 -0.00016 -0.00015 -0.00544 d2 0.01023 0.00005 0.00000 0.00001 0.00001 0.01024 d3 -0.01872 0.00027 0.00000 -0.00007 -0.00007 -0.01879 d4 3.05610 0.00015 0.00000 -0.00031 -0.00031 3.05579 d6 5.38048 -0.00008 0.00000 0.00144 0.00144 5.38192 d7 3.36549 0.00018 0.00000 0.00209 0.00209 3.36758 d8 1.21935 0.00005 0.00000 0.00192 0.00192 1.22127 d10 3.53128 0.00028 0.00000 -0.00536 -0.00537 3.52592 d11 1.46647 -0.00036 0.00000 -0.00669 -0.00670 1.45977 d12 5.61079 -0.00077 0.00000 -0.00668 -0.00668 5.60410 d13 3.13743 -0.00002 -0.00002 -0.00317 -0.00318 3.13425 d14 3.13767 -0.00008 0.00000 -0.00049 -0.00050 3.13717 d15 3.13096 0.00004 0.00000 0.00037 0.00037 3.13134 d16 3.15949 -0.00003 0.00000 -0.00006 -0.00006 3.15943 d17 3.16200 -0.00005 0.00000 0.00061 0.00061 3.16261 d18 4.51940 -0.00054 0.00000 -0.00002 -0.00002 4.51938 d19 3.76358 -0.00003 0.00000 0.00231 0.00231 3.76589 d20 1.70227 -0.00004 0.00000 0.00260 0.00260 1.70487 d21 5.82590 -0.00009 0.00000 0.00269 0.00269 5.82860 d22 2.74673 0.00003 -0.00002 0.02059 0.02057 2.76730 d23 0.68877 0.00004 -0.00002 0.02220 0.02218 0.71095 d24 4.82434 0.00000 -0.00002 0.02099 0.02097 4.84531 d25 3.14524 -0.00002 -0.00001 -0.00067 -0.00068 3.14456 d26 1.06188 -0.00008 -0.00001 -0.00068 -0.00070 1.06119 d27 5.23393 0.00002 -0.00001 -0.00054 -0.00055 5.23338 d28 3.09029 -0.00004 0.00001 -0.00139 -0.00138 3.08891 d29 1.03102 0.00001 0.00001 -0.00117 -0.00116 1.02986 d30 5.14713 -0.00006 0.00001 -0.00169 -0.00168 5.14545 d31 3.10175 -0.00015 0.00001 -0.00973 -0.00972 3.09203 d32 1.05862 -0.00015 0.00001 -0.01068 -0.01067 1.04795 d33 5.20521 0.00020 0.00001 -0.00985 -0.00983 5.19537 d34 3.20915 0.00010 0.00001 0.00587 0.00588 3.21503 d35 1.10726 0.00005 0.00001 0.00556 0.00557 1.11283 d36 5.25950 0.00004 0.00001 0.00547 0.00548 5.26498 d37 2.15963 0.00007 0.00018 0.03210 0.03228 2.19190 d38 6.35765 0.00000 0.00018 0.03267 0.03285 6.39050 d39 4.26909 -0.00008 0.00018 0.03161 0.03178 4.30088 d5 6.46957 0.00038 0.00000 0.00090 0.00091 6.47047 d9 2.61799 -0.01780 0.00000 0.00000 0.00000 2.61799 Item Value Threshold Converged? Maximum Force 0.000823 0.002500 YES RMS Force 0.000190 0.001667 YES Maximum Displacement 0.032853 0.010000 NO RMS Displacement 0.006502 0.006667 YES Predicted change in Energy=-9.293977D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.367378( 1) 3 3 N 2 1.339411( 2) 1 121.564( 42) 4 4 C 3 1.346600( 3) 2 119.259( 43) 1 -0.312( 82) 0 5 5 C 4 1.361055( 4) 3 121.395( 44) 2 0.587( 83) 0 6 6 C 1 1.400155( 5) 2 121.283( 45) 3 -1.077( 84) 0 7 7 C 6 1.530173( 6) 1 123.362( 46) 2 175.084( 85) 0 8 8 Si 7 1.939061( 7) 6 117.382( 47) 1 370.731( 86) 0 9 9 C 8 1.901146( 8) 7 110.718( 48) 6 308.361( 87) 0 10 10 C 8 1.883530( 9) 7 109.469( 49) 6 192.948( 88) 0 11 11 C 8 1.882049( 10) 7 109.888( 50) 6 69.974( 89) 0 12 12 Si 7 1.959751( 11) 6 112.094( 51) 1 150.000( 90) 0 13 13 C 12 1.879704( 12) 7 114.115( 52) 6 202.020( 91) 0 14 14 C 12 1.889306( 13) 7 109.254( 53) 6 83.639( 92) 0 15 15 C 12 1.886801( 14) 7 109.326( 54) 6 321.091( 93) 0 16 16 C 3 1.495442( 15) 2 121.189( 55) 1 179.579( 94) 0 17 17 H 1 1.063037( 16) 2 117.554( 56) 3 179.747( 95) 0 18 18 H 2 1.068749( 17) 1 121.448( 57) 6 179.412( 96) 0 19 19 H 4 1.069467( 18) 3 116.701( 58) 2 181.022( 97) 0 20 20 H 5 1.064566( 19) 4 117.813( 59) 3 181.204( 98) 0 21 21 H 7 1.100806( 20) 6 103.250( 60) 1 258.941( 99) 0 22 22 H 9 1.087311( 21) 8 108.524( 61) 7 215.770(100) 0 23 23 H 9 1.087473( 22) 8 113.890( 62) 7 97.682(101) 0 24 24 H 9 1.088080( 23) 8 112.854( 63) 7 333.954(102) 0 25 25 H 10 1.088011( 24) 8 108.364( 64) 7 158.555(103) 0 26 26 H 10 1.088650( 25) 8 112.344( 65) 7 40.734(104) 0 27 27 H 10 1.082080( 26) 8 113.886( 66) 7 277.616(105) 0 28 28 H 11 1.088079( 27) 8 110.415( 67) 7 180.170(106) 0 29 29 H 11 1.087467( 28) 8 111.927( 68) 7 60.802(107) 0 30 30 H 11 1.088443( 29) 8 112.405( 69) 7 299.851(108) 0 31 31 H 13 1.089326( 30) 12 107.229( 70) 7 176.981(109) 0 32 32 H 13 1.085447( 31) 12 113.673( 71) 7 59.007(110) 0 33 33 H 13 1.084728( 32) 12 113.195( 72) 7 294.812(111) 0 34 34 H 14 1.088621( 33) 12 108.911( 73) 7 177.160(112) 0 35 35 H 14 1.088841( 34) 12 110.566( 74) 7 60.043(113) 0 36 36 H 14 1.085946( 35) 12 115.995( 75) 7 297.673(114) 0 37 37 H 15 1.088283( 36) 12 109.138( 76) 7 184.207(115) 0 38 38 H 15 1.084942( 37) 12 115.021( 77) 7 63.760(116) 0 39 39 H 15 1.088563( 38) 12 110.630( 78) 7 301.661(117) 0 40 40 H 16 1.079098( 39) 3 108.982( 79) 2 125.587(118) 0 41 41 H 16 1.077641( 40) 3 108.803( 80) 2 366.149(119) 0 42 42 H 16 1.079353( 41) 3 109.020( 81) 2 246.422(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.367378 3 7 0 1.141258 0.000000 2.068486 4 6 0 2.316985 -0.006393 1.412014 5 6 0 2.369701 -0.000950 0.051991 6 6 0 1.196375 0.022484 -0.727059 7 6 0 1.256359 -0.085926 -2.252207 8 14 0 -0.415962 0.058536 -3.222996 9 6 0 -1.710006 -1.141325 -2.515790 10 6 0 -0.157050 -0.493555 -5.005087 11 6 0 -1.060141 1.824427 -3.129340 12 14 0 2.796075 0.869108 -2.999072 13 6 0 2.603555 1.340400 -4.808521 14 6 0 4.321123 -0.242660 -2.911452 15 6 0 3.051096 2.480502 -2.051238 16 6 0 1.131507 0.009390 3.563866 17 1 0 -0.942454 -0.004167 -0.491742 18 1 0 -0.911731 -0.007781 1.924971 19 1 0 3.202215 -0.023170 2.011886 20 1 0 3.329425 -0.026284 -0.407996 21 1 0 1.537684 -1.136936 -2.419565 22 1 0 -2.315368 -1.519292 -3.336109 23 1 0 -2.401791 -0.679964 -1.814951 24 1 0 -1.263250 -2.006239 -2.029734 25 1 0 -1.122791 -0.772795 -5.421183 26 1 0 0.483455 -1.370848 -5.077680 27 1 0 0.255456 0.274397 -5.646169 28 1 0 -2.000540 1.914521 -3.669199 29 1 0 -0.365339 2.534162 -3.572185 30 1 0 -1.244220 2.145130 -2.105635 31 1 0 3.490087 1.907176 -5.090405 32 1 0 1.746025 1.976385 -5.004376 33 1 0 2.550847 0.482473 -5.470199 34 1 0 5.161026 0.273502 -3.373225 35 1 0 4.161085 -1.157046 -3.480541 36 1 0 4.640515 -0.534873 -1.915520 37 1 0 3.858832 3.043290 -2.515126 38 1 0 3.304739 2.361154 -1.003135 39 1 0 2.159022 3.102065 -2.104462 40 1 0 1.719830 -0.820479 3.923929 41 1 0 0.114588 -0.093841 3.905232 42 1 0 1.540961 0.945259 3.912434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367378 0.000000 3 N 2.362436 1.339411 0.000000 4 C 2.713346 2.317424 1.346600 0.000000 5 C 2.370271 2.710300 2.361213 1.361055 0.000000 6 C 1.400155 2.412153 2.796178 2.415001 1.408602 7 C 2.580360 3.832390 4.323079 3.815464 2.560484 8 Si 3.250255 4.609553 5.516171 5.381127 4.299883 9 C 3.248991 4.393829 5.517963 5.738673 4.953580 10 C 5.031814 6.393478 7.208649 6.894734 5.674606 11 C 3.774281 4.967182 5.932291 5.948174 5.021621 12 Si 4.191398 5.257306 5.401288 4.522578 3.201215 13 C 5.630013 6.834976 7.157389 6.371109 5.047622 14 C 5.216085 6.085998 5.913561 4.771241 3.556468 15 C 4.435049 5.210471 5.174215 4.326394 3.323473 16 C 3.739190 2.470821 1.495442 2.456843 3.723775 17 H 1.063037 2.084362 3.301006 3.774684 3.356490 18 H 2.129983 1.068749 2.058014 3.269210 3.778346 19 H 3.781852 3.266513 2.061864 1.069467 2.129499 20 H 3.354434 3.773290 3.304804 2.082755 1.064566 21 H 3.084054 4.242408 4.646759 4.070188 2.844521 22 H 4.335758 5.458202 6.592887 6.803839 5.977830 23 H 3.086259 4.044523 5.300625 5.756200 5.168526 24 H 3.120996 4.142603 5.157718 5.353792 4.642530 25 H 5.589911 6.924047 7.862460 7.688434 6.538263 26 H 5.281646 6.606944 7.306135 6.880385 5.634542 27 H 5.658602 7.023559 7.770189 7.358444 6.083985 28 H 4.596800 5.747578 6.815960 6.938995 6.051056 29 H 4.394992 5.563697 6.364666 6.204153 5.200181 30 H 3.253208 4.267491 5.264539 5.448402 4.724556 31 H 6.459895 7.584258 7.772003 6.878907 5.598253 32 H 5.656720 6.895937 7.368664 6.739990 5.464949 33 H 6.054972 7.313827 7.684497 6.903517 5.546269 34 H 6.171681 7.013152 6.770935 5.573636 4.427067 35 H 5.546850 6.492742 6.422601 5.353671 4.126063 36 H 5.048731 5.709456 5.329465 4.092746 3.051684 37 H 5.520693 6.263069 6.136475 5.205794 4.251470 38 H 4.183614 4.702731 4.437404 3.523334 2.750840 39 H 4.325846 5.132042 5.298316 4.696070 3.784624 40 H 4.362135 3.188567 2.109645 2.707222 4.010719 41 H 3.908040 2.542173 2.106299 3.327813 4.465605 42 H 4.309897 3.121760 2.110313 2.785670 4.060190 6 7 8 9 10 6 C 0.000000 7 C 1.530173 0.000000 8 Si 2.971638 1.939061 0.000000 9 C 3.605699 3.159535 1.901146 0.000000 10 C 4.516589 3.121255 1.883530 3.004642 0.000000 11 C 3.756304 3.128095 1.882049 3.097492 3.115612 12 Si 2.904799 1.959751 3.320293 4.957839 3.821242 13 C 4.513911 3.222435 3.643425 5.479268 3.320085 14 C 3.821770 3.138781 4.756863 6.110537 4.949776 15 C 3.351909 3.138156 4.388556 6.000128 5.278488 16 C 4.291435 5.818194 6.961219 6.808859 8.679878 17 H 2.151901 2.817925 2.782243 2.445206 4.607237 18 H 3.387963 4.706967 5.172210 4.652153 6.987934 19 H 3.395187 4.687514 6.364108 6.773481 7.793833 20 H 2.157332 2.775297 4.686080 5.575121 5.788531 21 H 2.079741 1.100806 2.427217 3.249118 3.157687 22 H 4.638595 3.998326 2.471858 1.087311 2.914783 23 H 3.824100 3.731773 2.543912 1.087473 3.905198 24 H 3.444189 3.175771 2.530823 1.088080 3.516335 25 H 5.295829 4.021760 2.454128 2.986962 1.088011 26 H 4.623585 3.198703 2.508373 3.380418 1.088650 27 H 5.014622 3.556771 2.523720 3.958103 1.082080 28 H 4.738803 4.076401 2.480860 3.279170 3.313892 29 H 4.103927 3.352179 2.500644 4.053801 3.356138 30 H 3.516049 3.354398 2.507665 3.344544 4.068343 31 H 5.277496 4.125211 4.707642 6.554613 4.367195 32 H 4.734478 3.473807 3.394944 5.278004 3.118060 33 H 4.954147 3.514862 3.745878 5.433242 2.915762 34 H 4.773224 4.078271 5.583150 7.067390 5.615450 35 H 4.214553 3.330696 4.742712 5.949848 4.627175 36 H 3.685809 3.430368 5.256385 6.407591 5.706466 37 H 4.405806 4.078478 5.261530 6.965842 5.902243 38 H 3.160821 3.426988 4.906470 6.301044 6.012401 39 H 3.508240 3.316612 4.140619 5.757163 5.167813 40 H 4.755658 6.236909 7.510847 7.303198 9.129999 41 H 4.758352 6.262408 7.149569 6.756915 8.923415 42 H 4.742905 6.256767 7.451858 7.499646 9.191061 11 12 13 14 15 11 C 0.000000 12 Si 3.974922 0.000000 13 C 4.059138 1.879704 0.000000 14 C 5.768737 1.889306 3.009151 0.000000 15 C 4.300582 1.886801 3.017074 3.125468 0.000000 16 C 7.273011 6.825105 8.604382 7.222667 6.428112 17 H 3.211624 4.585402 5.746010 5.798027 4.955205 18 H 5.378204 6.225991 7.714581 7.129440 6.140504 19 H 6.929177 5.105959 6.981094 5.053651 4.774955 20 H 5.486268 2.792824 4.664690 2.701402 3.010264 21 H 4.002767 2.437947 3.602830 2.964661 3.938520 22 H 3.577542 5.651982 5.877214 6.771494 6.815290 23 H 3.130434 5.551538 6.172262 6.825768 6.307008 24 H 3.990537 5.068072 5.820123 5.922234 6.224539 25 H 3.464395 4.890805 4.327425 6.017973 6.273899 26 H 4.048271 3.832261 3.452265 4.548961 5.530373 27 H 3.235401 3.716928 2.711381 4.927035 5.060240 28 H 1.088079 4.954742 4.777590 6.722427 5.334525 29 H 1.087467 3.618757 3.430442 5.487279 3.740078 30 H 1.088443 4.330178 4.770593 6.109331 4.308732 31 H 4.955521 2.435757 1.089326 3.171790 3.123771 32 H 3.378375 2.519903 1.085447 3.991945 3.267777 33 H 4.507738 2.513184 1.084728 3.194821 3.991449 34 H 6.416211 2.467333 3.120737 1.088621 3.327206 35 H 6.022767 2.490053 3.229035 1.088841 4.062848 36 H 6.287856 2.558751 4.004411 1.085946 3.411328 37 H 5.104819 2.467939 3.120131 3.341894 1.088283 38 H 4.884772 2.543365 4.001820 3.384458 1.084942 39 H 3.611889 2.488426 3.257762 4.063631 1.088563 40 H 8.029469 7.207007 9.039141 7.336418 6.954953 41 H 7.385455 7.469073 9.175048 8.011508 7.122490 42 H 7.558125 7.024958 8.794334 7.463637 6.340573 16 17 18 19 20 16 C 0.000000 17 H 4.555158 0.000000 18 H 2.619369 2.416912 0.000000 19 H 2.587960 4.842190 4.114893 0.000000 20 H 4.539583 4.272758 4.840505 2.423226 0.000000 21 H 6.105775 3.339274 5.113670 4.863013 2.913811 22 H 7.863045 3.502987 5.651003 7.828356 6.531968 23 H 6.472331 2.082605 4.081559 6.817693 5.937479 24 H 6.409835 2.544920 4.444896 6.340949 5.257653 25 H 9.296493 4.992264 7.388896 8.632389 6.746225 26 H 8.775041 4.993181 7.269224 7.711669 5.631460 27 H 9.255401 5.299123 7.665776 8.210831 6.080966 28 H 8.109036 3.859681 6.014606 7.943427 6.542988 29 H 7.716103 4.033027 6.081015 7.102763 5.497204 30 H 6.507588 2.704661 4.581633 6.436326 5.339967 31 H 9.168473 6.666959 8.500504 7.365572 5.068435 32 H 8.812575 5.613766 7.682216 7.439533 5.257808 33 H 9.157111 6.101230 8.180364 7.527388 5.146933 34 H 8.026831 6.755184 8.064018 5.737977 3.498173 35 H 7.756454 6.025625 7.501589 5.689627 3.377989 36 H 6.529398 5.786047 6.771606 4.213677 2.061613 37 H 7.320997 6.036011 7.195955 5.507102 3.760658 38 H 5.577744 4.888243 5.653696 3.845239 2.460622 39 H 6.538377 4.676398 5.944494 5.272540 3.746253 40 H 1.079098 5.220371 3.403149 2.547367 4.689043 41 H 1.077641 4.523137 2.232078 3.622594 5.379933 42 H 1.079353 5.144466 3.297573 2.703646 4.775837 21 22 23 24 25 21 H 0.000000 22 H 3.978977 0.000000 23 H 4.011713 1.739501 0.000000 24 H 2.958527 1.746622 1.761083 0.000000 25 H 4.027461 2.515359 3.827450 3.611515 0.000000 26 H 2.869092 3.299775 4.409916 3.569968 1.748052 27 H 3.747925 3.893948 4.759201 4.537220 1.745506 28 H 4.836527 3.464265 3.214123 4.313212 3.325892 29 H 4.292667 4.504313 4.191135 4.878590 3.863741 30 H 4.313872 4.011161 3.066858 4.152106 4.418359 31 H 4.495762 6.965740 7.220533 6.875807 5.345119 32 H 4.051842 5.612289 5.867963 5.810811 3.995225 33 H 3.599355 5.678156 6.264241 5.707698 3.882489 34 H 4.003425 7.688430 7.780328 6.947914 6.691429 35 H 2.829895 6.488184 6.787719 5.678853 5.642082 36 H 3.200641 7.167389 7.044518 6.085425 6.749962 37 H 4.782379 7.720875 7.317667 7.208957 6.915507 38 H 4.167180 7.217079 6.517049 6.402698 6.995985 39 H 4.295868 6.549356 5.931995 6.149170 6.065103 40 H 6.353994 8.335425 7.066983 6.763941 9.768004 41 H 6.566301 7.770047 6.276639 6.385885 9.432609 42 H 6.665565 8.572436 7.140699 7.203076 9.857165 26 27 28 29 30 26 H 0.000000 27 H 1.755560 0.000000 28 H 4.352894 3.418762 0.000000 29 H 4.270371 3.129431 1.751356 0.000000 30 H 4.917317 4.275986 1.752123 1.753438 0.000000 31 H 4.448082 3.665744 5.671583 4.190753 5.601708 32 H 3.578187 2.351693 3.977848 2.611541 4.168062 33 H 2.804101 2.311511 5.099950 4.039311 5.337346 34 H 5.242969 5.406560 7.353133 5.974184 6.792419 35 H 4.015162 4.689660 6.887360 5.841398 6.481670 36 H 5.289543 5.813898 7.292361 6.100991 6.469055 37 H 6.119188 5.518561 6.077684 4.384085 5.197645 38 H 6.203982 5.933840 5.954273 4.483238 4.685638 39 H 5.626233 4.915583 4.600067 2.974747 3.535220 40 H 9.102774 9.743199 8.886899 8.473091 7.344118 41 H 9.080722 9.559535 8.116606 7.940308 6.556666 42 H 9.343705 9.667961 8.423945 7.885310 6.738997 31 32 33 34 35 31 H 0.000000 32 H 1.747553 0.000000 33 H 1.748197 1.759689 0.000000 34 H 2.899937 4.150023 3.354698 0.000000 35 H 3.525813 4.239455 3.039676 1.748676 0.000000 36 H 4.167371 4.921943 4.247052 1.746226 1.751069 37 H 2.838800 3.434909 4.123235 3.178642 4.320440 38 H 4.116579 4.311330 4.904331 3.663525 4.387322 39 H 3.480711 3.138028 4.282987 4.315386 4.903251 40 H 9.582908 9.356162 9.520395 8.141689 7.803793 41 H 9.814252 9.291315 9.703928 8.864390 8.488473 42 H 9.261505 8.978573 9.448167 8.163147 8.120395 36 37 38 39 40 36 H 0.000000 37 H 3.711308 0.000000 38 H 3.317185 1.748841 0.000000 39 H 4.406907 1.749701 1.753437 0.000000 40 H 6.535377 7.808039 6.075417 7.205606 0.000000 41 H 7.386453 8.067338 6.347923 7.107035 1.762144 42 H 6.764842 7.147573 5.410960 6.421593 1.774812 41 42 41 H 0.000000 42 H 1.764743 0.000000 Interatomic angles: C1-C2-N3=121.5636 C2-N3-C4=119.259 N3-C4-C5=121.3947 C2-C1-C6=121.2833 C1-C6-C7=123.3617 C6-C7-Si8=117.3819 C7-Si8-C9=110.7185 C7-Si8-C10=109.469 C9-Si8-C10=105.1014 C7-Si8-C11=109.8879 C9-Si8-C11=109.9187 C10-Si8-C11=111.6636 C6-C7-Si12=112.0938 Si8-C7-Si12=116.7749 C7-Si12-C13=114.1154 C7-Si12-C14=109.2536 C13-Si12-C14=105.9536 C7-Si12-C15=109.3257 C13-Si12-C15=106.4565 C14-Si12-C15=111.7255 C2-N3-C16=121.1893 C4-N3-C16=119.5515 C2-C1-H17=117.5539 C6-C1-H17=121.1576 C1-C2-H18=121.4481 N3-C2-H18=116.9866 N3-C4-H19=116.7005 C5-C4-H19=121.9032 C4-C5-H20=117.8127 C6-C7-H21=103.2497 Si8-C7-H21=102.4404 Si12-C7-H21=101.9204 Si8-C9-H22=108.5242 Si8-C9-H23=113.8897 H22-C9-H23=106.2316 Si8-C9-H24=112.8535 H22-C9-H24=106.8159 H23-C9-H24=108.0918 Si8-C10-H25=108.3642 Si8-C10-H26=112.3444 H25-C10-H26=106.8522 Si8-C10-H27=113.8865 H25-C10-H27=107.0942 H26-C10-H27=107.946 Si8-C11-H28=110.4152 Si8-C11-H29=111.9266 H28-C11-H29=107.2242 Si8-C11-H30=112.4048 H28-C11-H30=107.2225 H29-C11-H30=107.3832 Si12-C13-H31=107.2293 Si12-C13-H32=113.6728 H31-C13-H32=106.942 Si12-C13-H33=113.1955 H31-C13-H33=107.0502 H32-C13-H33=108.3584 Si12-C14-H34=108.9108 Si12-C14-H35=110.5662 H34-C14-H35=106.8504 Si12-C14-H36=115.9946 H34-C14-H36=106.8393 H35-C14-H36=107.2528 Si12-C15-H37=109.1376 Si12-C15-H38=115.0206 H37-C15-H38=107.1667 Si12-C15-H39=110.6295 H37-C15-H39=106.9848 H38-C15-H39=107.5556 N3-C16-H40=108.9821 N3-C16-H41=108.8027 H40-C16-H41=109.5793 N3-C16-H42=109.0201 H40-C16-H42=110.6237 H41-C16-H42=109.7999 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.628891 1.207955 0.080611 2 6 0 -2.991103 1.194967 0.198645 3 7 0 -3.700968 0.075744 0.005116 4 6 0 -3.059277 -1.062764 -0.319483 5 6 0 -1.704450 -1.102448 -0.443330 6 6 0 -0.914596 0.043560 -0.226634 7 6 0 0.594839 0.023706 -0.476915 8 14 0 1.591135 1.631040 -0.048164 9 6 0 0.796027 3.152952 -0.864217 10 6 0 3.316279 1.518474 -0.795754 11 6 0 1.656605 1.864999 1.818139 12 14 0 1.405881 -1.682820 0.043281 13 6 0 3.251074 -1.582876 0.387605 14 6 0 1.207444 -2.922848 -1.368253 15 6 0 0.598087 -2.299171 1.633123 16 6 0 -5.189792 0.068956 0.145488 17 1 0 -1.129948 2.132312 0.243911 18 1 0 -3.538150 2.080211 0.442176 19 1 0 -3.667178 -1.927700 -0.481049 20 1 0 -1.257977 -2.028034 -0.721277 21 1 0 0.668087 -0.014974 -1.574599 22 1 0 1.586691 3.835031 -1.167307 23 1 0 0.144549 3.717976 -0.201707 24 1 0 0.232731 2.905364 -1.761611 25 1 0 3.716367 2.526053 -0.887858 26 1 0 3.306517 1.090072 -1.796521 27 1 0 4.017065 0.951464 -0.197177 28 1 0 2.211595 2.766825 2.068363 29 1 0 2.152059 1.033867 2.314456 30 1 0 0.666273 1.963330 2.258912 31 1 0 3.571926 -2.570619 0.716312 32 1 0 3.509622 -0.886633 1.179182 33 1 0 3.836770 -1.334211 -0.490894 34 1 0 1.703606 -3.852159 -1.093846 35 1 0 1.697103 -2.557862 -2.269694 36 1 0 0.186875 -3.178615 -1.637144 37 1 0 1.100699 -3.207484 1.959785 38 1 0 -0.458888 -2.529822 1.551237 39 1 0 0.713644 -1.567396 2.430696 40 1 0 -5.625963 -0.323244 -0.760264 41 1 0 -5.528610 1.080046 0.301080 42 1 0 -5.460402 -0.541863 0.993233 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5547521 0.3045933 0.2271200 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1418.3281644541 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65803577 A.U. after 10 cycles Convg = 0.5557D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000525157 0.008292887 -0.000532983 2 6 -0.000024042 -0.000031765 -0.000008171 3 7 0.000187552 0.000032720 -0.000008788 4 6 -0.000039616 0.000014329 0.000030542 5 6 -0.000042468 0.000091679 -0.000028570 6 6 -0.000432781 -0.010524864 0.000754926 7 6 0.003709670 -0.002009491 0.000195656 8 14 0.000017640 -0.000108197 -0.000064759 9 6 -0.000004945 0.000022492 0.000018501 10 6 0.000001951 0.000015633 0.000004799 11 6 0.000028419 -0.000013999 0.000034078 12 14 -0.002859305 0.004164606 -0.000327993 13 6 0.000030179 0.000010671 -0.000003511 14 6 -0.000004722 0.000029958 0.000014599 15 6 -0.000042086 -0.000028668 0.000006323 16 6 -0.000105212 -0.000012990 0.000001460 17 1 0.000007982 -0.000025723 -0.000008595 18 1 -0.000008896 -0.000003853 0.000020442 19 1 -0.000008765 0.000005956 -0.000018292 20 1 -0.000051483 0.000091660 0.000034129 21 1 0.000223766 0.000104322 -0.000036523 22 1 -0.000011739 0.000013275 -0.000005645 23 1 0.000013468 -0.000006721 0.000008621 24 1 -0.000003948 -0.000023453 -0.000030470 25 1 -0.000004255 0.000001638 0.000002406 26 1 0.000004537 -0.000007236 -0.000001031 27 1 0.000001372 -0.000008797 0.000003778 28 1 0.000003548 0.000017997 -0.000005345 29 1 0.000058103 0.000033669 0.000006745 30 1 0.000018171 -0.000005691 0.000025017 31 1 -0.000010413 0.000001109 -0.000004748 32 1 0.000002164 -0.000005558 0.000011410 33 1 -0.000012174 -0.000031809 -0.000019141 34 1 0.000001137 -0.000018982 -0.000040998 35 1 -0.000010040 -0.000024473 0.000040433 36 1 0.000004541 -0.000052827 -0.000074656 37 1 -0.000022764 -0.000003418 -0.000012240 38 1 0.000014350 -0.000027408 0.000021316 39 1 -0.000096556 0.000034680 -0.000001436 40 1 0.000003733 0.000014704 -0.000004994 41 1 -0.000026242 0.000002457 0.000013332 42 1 0.000015326 -0.000020519 -0.000009626 ------------------------------------------------------------------- Cartesian Forces: Max 0.010524864 RMS 0.001334903 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000021( 1) 3 N 2 -0.000052( 2) 1 0.000011( 42) 4 C 3 -0.000134( 3) 2 -0.000381( 43) 1 0.001015( 82) 0 5 C 4 -0.000008( 4) 3 -0.000229( 44) 2 0.000389( 83) 0 6 C 1 0.000122( 5) 2 0.000267( 45) 3 0.001135( 84) 0 7 C 6 0.000128( 6) 1 -0.000232( 46) 2 0.000560( 85) 0 8 Si 7 -0.000109( 7) 6 0.000092( 47) 1 0.000403( 86) 0 9 C 8 -0.000002( 8) 7 0.000069( 48) 6 -0.000064( 87) 0 10 C 8 -0.000009( 9) 7 -0.000012( 49) 6 0.000014( 88) 0 11 C 8 -0.000004( 10) 7 -0.000551( 50) 6 0.000004( 89) 0 12 Si 7 -0.000240( 11) 6 0.000295( 51) 1 -0.017555( 90) 0 13 C 12 0.000008( 12) 7 -0.000048( 52) 6 -0.000080( 91) 0 14 C 12 0.000029( 13) 7 -0.000113( 53) 6 0.000359( 92) 0 15 C 12 -0.000034( 14) 7 -0.000492( 54) 6 -0.000195( 93) 0 16 C 3 0.000001( 15) 2 -0.000283( 55) 1 0.000016( 94) 0 17 H 1 -0.000003( 16) 2 0.000023( 56) 3 -0.000046( 95) 0 18 H 2 0.000018( 17) 1 0.000026( 57) 6 0.000007( 96) 0 19 H 4 -0.000018( 18) 3 0.000021( 58) 2 -0.000010( 97) 0 20 H 5 -0.000063( 19) 4 -0.000014( 59) 3 -0.000161( 98) 0 21 H 7 -0.000037( 20) 6 0.000099( 60) 1 -0.000490( 99) 0 22 H 9 0.000006( 21) 8 -0.000010( 61) 7 -0.000033( 100) 0 23 H 9 -0.000006( 22) 8 0.000001( 62) 7 -0.000031( 101) 0 24 H 9 0.000003( 23) 8 0.000011( 63) 7 -0.000072( 102) 0 25 H 10 0.000002( 24) 8 -0.000009( 64) 7 0.000003( 103) 0 26 H 10 0.000009( 25) 8 0.000001( 65) 7 0.000001( 104) 0 27 H 10 -0.000008( 26) 8 0.000005( 66) 7 0.000009( 105) 0 28 H 11 0.000001( 27) 8 0.000033( 67) 7 -0.000020( 106) 0 29 H 11 0.000056( 28) 8 -0.000020( 68) 7 -0.000068( 107) 0 30 H 11 0.000019( 29) 8 -0.000039( 69) 7 0.000032( 108) 0 31 H 13 -0.000007( 30) 12 0.000017( 70) 7 -0.000009( 109) 0 32 H 13 -0.000007( 31) 12 -0.000022( 71) 7 -0.000003( 110) 0 33 H 13 0.000037( 32) 12 -0.000007( 72) 7 0.000020( 111) 0 34 H 14 0.000009( 33) 12 0.000016( 73) 7 -0.000085( 112) 0 35 H 14 0.000001( 34) 12 0.000017( 74) 7 -0.000092( 113) 0 36 H 14 -0.000053( 35) 12 0.000124( 75) 7 0.000081( 114) 0 37 H 15 -0.000013( 36) 12 -0.000017( 76) 7 0.000040( 115) 0 38 H 15 0.000027( 37) 12 -0.000050( 77) 7 0.000017( 116) 0 39 H 15 0.000099( 38) 12 -0.000042( 78) 7 0.000034( 117) 0 40 H 16 -0.000011( 39) 3 -0.000003( 79) 2 0.000022( 118) 0 41 H 16 0.000029( 40) 3 0.000009( 80) 2 -0.000010( 119) 0 42 H 16 -0.000015( 41) 3 -0.000011( 81) 2 -0.000043( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.017554842 RMS 0.001614663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 23 out of a maximum of 130 on scan point 6 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Trust test= 7.55D-01 RLast= 7.12D-02 DXMaxT set to 1.00D-01 Eigenvalues --- -0.00043 0.00165 0.00214 0.00329 0.00452 Eigenvalues --- 0.00460 0.00718 0.02018 0.03324 0.03620 Eigenvalues --- 0.04125 0.05418 0.07534 0.07624 0.07761 Eigenvalues --- 0.07814 0.07858 0.08026 0.08114 0.08178 Eigenvalues --- 0.08203 0.08541 0.08723 0.08912 0.09240 Eigenvalues --- 0.09462 0.10374 0.12218 0.12411 0.15667 Eigenvalues --- 0.16743 0.17341 0.17778 0.18322 0.18444 Eigenvalues --- 0.18643 0.19136 0.19543 0.19827 0.20003 Eigenvalues --- 0.20404 0.20530 0.20893 0.21768 0.22198 Eigenvalues --- 0.23037 0.24274 0.24411 0.26045 0.28271 Eigenvalues --- 0.29864 0.30032 0.30174 0.30353 0.31088 Eigenvalues --- 0.31280 0.31435 0.31690 0.31983 0.32334 Eigenvalues --- 0.32491 0.32646 0.32850 0.33423 0.33633 Eigenvalues --- 0.33733 0.34037 0.34114 0.34377 0.34986 Eigenvalues --- 0.35115 0.35170 0.35810 0.36400 0.37363 Eigenvalues --- 0.37643 0.38299 0.38321 0.38350 0.38398 Eigenvalues --- 0.38422 0.38481 0.38511 0.38523 0.38563 Eigenvalues --- 0.38614 0.38753 0.38874 0.39067 0.39190 Eigenvalues --- 0.39293 0.39484 0.39507 0.39755 0.40307 Eigenvalues --- 0.40705 0.40927 0.41156 0.41247 0.41318 Eigenvalues --- 0.41621 0.43705 0.44605 0.44764 0.47259 Eigenvalues --- 0.48182 0.48546 0.49279 0.51830 0.56219 Eigenvalues --- 0.57941 0.59907 0.61786 0.73972 0.80997 Eigenvalues --- 0.83758 2.07160 3.46295 24.159481000.00000 RFO step: Lambda=-4.31376481D-04. Quartic linear search produced a step of 0.01855. Maximum step size ( 0.100) exceeded in Quadratic search. -- Step size scaled by 0.011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.58397 0.00002 0.00000 -0.00011 -0.00011 2.58385 r2 2.53112 -0.00005 0.00001 0.00009 0.00009 2.53121 r3 2.54470 -0.00013 -0.00001 -0.00015 -0.00015 2.54455 r4 2.57202 -0.00001 0.00000 0.00010 0.00011 2.57213 r5 2.64591 0.00012 0.00001 0.00010 0.00010 2.64601 r6 2.89161 0.00013 0.00000 0.00020 0.00020 2.89181 r7 3.66429 -0.00011 0.00000 -0.00028 -0.00027 3.66402 r8 3.59265 0.00000 0.00000 -0.00016 -0.00016 3.59249 r9 3.55936 -0.00001 -0.00001 0.00012 0.00011 3.55946 r10 3.55656 0.00000 0.00000 0.00006 0.00006 3.55662 r11 3.70339 -0.00024 0.00000 -0.00048 -0.00049 3.70291 r12 3.55213 0.00001 0.00000 0.00006 0.00006 3.55219 r13 3.57027 0.00003 0.00001 -0.00014 -0.00014 3.57013 r14 3.56554 -0.00003 0.00000 -0.00008 -0.00008 3.56546 r15 2.82598 0.00000 0.00000 -0.00002 -0.00002 2.82596 r16 2.00885 0.00000 0.00000 -0.00001 -0.00002 2.00883 r17 2.01964 0.00002 0.00000 0.00001 0.00001 2.01966 r18 2.02100 -0.00002 0.00000 -0.00002 -0.00002 2.02098 r19 2.01174 -0.00006 0.00000 -0.00015 -0.00015 2.01159 r20 2.08022 -0.00004 0.00000 0.00000 -0.00001 2.08022 r21 2.05472 0.00001 0.00000 0.00007 0.00007 2.05479 r22 2.05503 -0.00001 0.00000 -0.00017 -0.00017 2.05485 r23 2.05617 0.00000 0.00000 0.00007 0.00007 2.05624 r24 2.05604 0.00000 0.00000 -0.00004 -0.00003 2.05601 r25 2.05725 0.00001 0.00000 -0.00003 -0.00003 2.05722 r26 2.04483 -0.00001 -0.00001 0.00010 0.00009 2.04493 r27 2.05617 0.00000 0.00000 -0.00003 -0.00003 2.05614 r28 2.05502 0.00006 0.00000 0.00006 0.00006 2.05507 r29 2.05686 0.00002 0.00000 0.00004 0.00004 2.05690 r30 2.05853 -0.00001 0.00000 -0.00002 -0.00002 2.05851 r31 2.05120 -0.00001 0.00000 0.00001 0.00001 2.05120 r32 2.04984 0.00004 0.00000 0.00001 0.00001 2.04985 r33 2.05720 0.00001 0.00000 0.00006 0.00006 2.05726 r34 2.05761 0.00000 0.00000 0.00010 0.00010 2.05771 r35 2.05214 -0.00005 0.00000 -0.00026 -0.00026 2.05188 r36 2.05656 -0.00001 0.00000 -0.00006 -0.00006 2.05650 r37 2.05024 0.00003 0.00000 0.00006 0.00006 2.05031 r38 2.05709 0.00010 0.00000 0.00010 0.00010 2.05719 r39 2.03920 -0.00001 0.00000 -0.00017 -0.00017 2.03903 r40 2.03645 0.00003 0.00000 0.00003 0.00003 2.03648 r41 2.03968 -0.00002 0.00000 0.00014 0.00014 2.03982 a1 2.12169 0.00001 0.00000 -0.00007 -0.00006 2.12162 a2 2.08146 -0.00038 0.00000 -0.00004 -0.00004 2.08142 a3 2.11874 -0.00023 0.00000 0.00003 0.00003 2.11877 a4 2.11679 0.00027 0.00000 0.00015 0.00015 2.11695 a5 2.15307 -0.00023 0.00000 -0.00056 -0.00056 2.15251 a6 2.04870 0.00009 -0.00001 0.00018 0.00017 2.04887 a7 1.93240 0.00007 0.00001 0.00069 0.00070 1.93310 a8 1.91060 -0.00001 0.00002 0.00007 0.00009 1.91069 a9 1.91791 -0.00055 -0.00002 -0.00117 -0.00118 1.91672 a10 1.95641 0.00030 -0.00002 0.00052 0.00050 1.95690 a11 1.99169 -0.00005 0.00001 -0.00012 -0.00010 1.99159 a12 1.90684 -0.00011 -0.00001 0.00020 0.00019 1.90702 a13 1.90809 -0.00049 -0.00001 -0.00063 -0.00064 1.90745 a14 2.11515 -0.00028 -0.00002 -0.00030 -0.00032 2.11483 a15 2.05170 0.00002 0.00000 0.00004 0.00004 2.05175 a16 2.11967 0.00003 0.00000 0.00009 0.00009 2.11976 a17 2.03681 0.00002 0.00000 0.00007 0.00008 2.03689 a18 2.05622 -0.00001 0.00000 -0.00013 -0.00013 2.05609 a19 1.80205 0.00010 0.00001 0.00002 0.00003 1.80207 a20 1.89410 -0.00001 0.00000 -0.00065 -0.00064 1.89346 a21 1.98775 0.00000 -0.00002 0.00144 0.00142 1.98917 a22 1.96967 0.00001 0.00001 -0.00055 -0.00054 1.96913 a23 1.89131 -0.00001 -0.00002 0.00024 0.00021 1.89153 a24 1.96078 0.00000 -0.00002 0.00038 0.00036 1.96114 a25 1.98769 0.00001 0.00004 -0.00058 -0.00054 1.98715 a26 1.92711 0.00003 0.00000 0.00058 0.00058 1.92769 a27 1.95349 -0.00002 0.00000 -0.00017 -0.00018 1.95331 a28 1.96183 -0.00004 0.00000 -0.00034 -0.00034 1.96149 a29 1.87150 0.00002 -0.00001 0.00010 0.00009 1.87160 a30 1.98396 -0.00002 0.00000 0.00011 0.00011 1.98408 a31 1.97563 -0.00001 0.00000 -0.00013 -0.00012 1.97551 a32 1.90085 0.00002 0.00002 -0.00018 -0.00016 1.90069 a33 1.92974 0.00002 0.00001 -0.00134 -0.00133 1.92841 a34 2.02449 0.00012 -0.00003 0.00205 0.00202 2.02651 a35 1.90481 -0.00002 0.00000 0.00031 0.00031 1.90512 a36 2.00749 -0.00005 0.00001 -0.00041 -0.00040 2.00709 a37 1.93085 -0.00004 -0.00001 -0.00008 -0.00009 1.93076 a38 1.90210 0.00000 0.00000 -0.00023 -0.00024 1.90186 a39 1.89897 0.00001 0.00000 0.00003 0.00003 1.89900 a40 1.90276 -0.00001 0.00000 0.00020 0.00021 1.90297 d1 -0.00544 0.00101 0.00000 0.00073 0.00073 -0.00471 d2 0.01024 0.00039 0.00000 -0.00091 -0.00091 0.00933 d3 -0.01879 0.00114 0.00000 0.00085 0.00085 -0.01794 d4 3.05579 0.00056 -0.00001 0.00151 0.00150 3.05730 d6 5.38192 -0.00006 0.00003 0.00007 0.00009 5.38201 d7 3.36758 0.00001 0.00004 -0.00025 -0.00021 3.36737 d8 1.22127 0.00000 0.00004 0.00007 0.00011 1.22138 d10 3.52592 -0.00008 -0.00010 0.00188 0.00178 3.52770 d11 1.45977 0.00036 -0.00012 0.00389 0.00376 1.46354 d12 5.60410 -0.00019 -0.00012 0.00229 0.00217 5.60627 d13 3.13425 0.00002 -0.00006 -0.00455 -0.00461 3.12964 d14 3.13717 -0.00005 -0.00001 -0.00005 -0.00006 3.13711 d15 3.13134 0.00001 0.00001 0.00060 0.00061 3.13194 d16 3.15943 -0.00001 0.00000 -0.00096 -0.00096 3.15847 d17 3.16261 -0.00016 0.00001 -0.00093 -0.00092 3.16169 d18 4.51938 -0.00049 0.00000 -0.00137 -0.00137 4.51801 d19 3.76589 -0.00003 0.00004 -0.00475 -0.00471 3.76118 d20 1.70487 -0.00003 0.00005 -0.00508 -0.00503 1.69984 d21 5.82860 -0.00007 0.00005 -0.00568 -0.00563 5.82297 d22 2.76730 0.00000 0.00038 -0.00692 -0.00654 2.76077 d23 0.71095 0.00000 0.00041 -0.00730 -0.00689 0.70405 d24 4.84531 0.00001 0.00039 -0.00707 -0.00668 4.83863 d25 3.14456 -0.00002 -0.00001 -0.00394 -0.00395 3.14060 d26 1.06119 -0.00007 -0.00001 -0.00431 -0.00432 1.05687 d27 5.23338 0.00003 -0.00001 -0.00373 -0.00374 5.22964 d28 3.08891 -0.00001 -0.00003 0.00184 0.00181 3.09072 d29 1.02986 0.00000 -0.00002 0.00166 0.00164 1.03150 d30 5.14545 0.00002 -0.00003 0.00180 0.00177 5.14721 d31 3.09203 -0.00008 -0.00018 0.00809 0.00791 3.09993 d32 1.04795 -0.00009 -0.00020 0.00935 0.00915 1.05710 d33 5.19537 0.00008 -0.00018 0.00972 0.00954 5.20491 d34 3.21503 0.00004 0.00011 0.00490 0.00501 3.22004 d35 1.11283 0.00002 0.00010 0.00493 0.00503 1.11786 d36 5.26498 0.00003 0.00010 0.00518 0.00528 5.27026 d37 2.19190 0.00002 0.00060 0.05560 0.05620 2.24810 d38 6.39050 -0.00001 0.00061 0.05694 0.05755 6.44805 d39 4.30088 -0.00004 0.00059 0.05543 0.05602 4.35689 d5 6.47047 0.00040 0.00002 -0.00004 -0.00003 6.47045 d9 2.61799 -0.01755 0.00000 0.00000 0.00000 2.61799 Item Value Threshold Converged? Maximum Force 0.001135 0.002500 YES RMS Force 0.000198 0.001667 YES Maximum Displacement 0.057548 0.010000 NO RMS Displacement 0.009247 0.006667 NO Predicted change in Energy=-6.775395D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.367317( 1) 3 3 N 2 1.339460( 2) 1 121.560( 42) 4 4 C 3 1.346518( 3) 2 119.257( 43) 1 -0.270( 82) 0 5 5 C 4 1.361112( 4) 3 121.397( 44) 2 0.535( 83) 0 6 6 C 1 1.400210( 5) 2 121.292( 45) 3 -1.028( 84) 0 7 7 C 6 1.530278( 6) 1 123.330( 46) 2 175.170( 85) 0 8 8 Si 7 1.938917( 7) 6 117.392( 47) 1 370.729( 86) 0 9 9 C 8 1.901062( 8) 7 110.758( 48) 6 308.366( 87) 0 10 10 C 8 1.883587( 9) 7 109.474( 49) 6 192.936( 88) 0 11 11 C 8 1.882084( 10) 7 109.820( 50) 6 69.980( 89) 0 12 12 Si 7 1.959494( 11) 6 112.122( 51) 1 150.000( 90) 0 13 13 C 12 1.879738( 12) 7 114.110( 52) 6 202.122( 91) 0 14 14 C 12 1.889234( 13) 7 109.264( 53) 6 83.855( 92) 0 15 15 C 12 1.886758( 14) 7 109.289( 54) 6 321.216( 93) 0 16 16 C 3 1.495433( 15) 2 121.171( 55) 1 179.315( 94) 0 17 17 H 1 1.063029( 16) 2 117.556( 56) 3 179.743( 95) 0 18 18 H 2 1.068756( 17) 1 121.453( 57) 6 179.447( 96) 0 19 19 H 4 1.069455( 18) 3 116.705( 58) 2 180.967( 97) 0 20 20 H 5 1.064488( 19) 4 117.805( 59) 3 181.151( 98) 0 21 21 H 7 1.100803( 20) 6 103.251( 60) 1 258.863( 99) 0 22 22 H 9 1.087349( 21) 8 108.487( 61) 7 215.500(100) 0 23 23 H 9 1.087382( 22) 8 113.971( 62) 7 97.393(101) 0 24 24 H 9 1.088115( 23) 8 112.823( 63) 7 333.632(102) 0 25 25 H 10 1.087993( 24) 8 108.376( 64) 7 158.180(103) 0 26 26 H 10 1.088632( 25) 8 112.365( 65) 7 40.339(104) 0 27 27 H 10 1.082128( 26) 8 113.855( 66) 7 277.233(105) 0 28 28 H 11 1.088064( 27) 8 110.448( 67) 7 179.943(106) 0 29 29 H 11 1.087498( 28) 8 111.916( 68) 7 60.554(107) 0 30 30 H 11 1.088464( 29) 8 112.385( 69) 7 299.636(108) 0 31 31 H 13 1.089316( 30) 12 107.235( 70) 7 177.085(109) 0 32 32 H 13 1.085450( 31) 12 113.679( 71) 7 59.100(110) 0 33 33 H 13 1.084735( 32) 12 113.188( 72) 7 294.914(111) 0 34 34 H 14 1.088653( 33) 12 108.902( 73) 7 177.613(112) 0 35 35 H 14 1.088893( 34) 12 110.490( 74) 7 60.567(113) 0 36 36 H 14 1.085808( 35) 12 116.111( 75) 7 298.219(114) 0 37 37 H 15 1.088252( 36) 12 109.156( 76) 7 184.495(115) 0 38 38 H 15 1.084976( 37) 12 114.998( 77) 7 64.049(116) 0 39 39 H 15 1.088616( 38) 12 110.624( 78) 7 301.964(117) 0 40 40 H 16 1.079009( 39) 3 108.969( 79) 2 128.807(118) 0 41 41 H 16 1.077656( 40) 3 108.805( 80) 2 369.446(119) 0 42 42 H 16 1.079428( 41) 3 109.032( 81) 2 249.632(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.367317 3 7 0 1.141345 0.000000 2.068377 4 6 0 2.316934 -0.005537 1.411816 5 6 0 2.369544 -0.000289 0.051732 6 6 0 1.196330 0.021470 -0.727270 7 6 0 1.255022 -0.085145 -2.252700 8 14 0 -0.417485 0.063224 -3.222289 9 6 0 -1.713961 -1.134795 -2.516641 10 6 0 -0.160554 -0.486740 -5.005384 11 6 0 -1.056876 1.830697 -3.125032 12 14 0 2.795312 0.867861 -3.000300 13 6 0 2.600111 1.343833 -4.808272 14 6 0 4.317241 -0.248725 -2.921745 15 6 0 3.055552 2.475761 -2.048044 16 6 0 1.131236 0.015293 3.563698 17 1 0 -0.942426 -0.004226 -0.491780 18 1 0 -0.911689 -0.007562 1.924994 19 1 0 3.202280 -0.021434 2.011518 20 1 0 3.329267 -0.024043 -0.408161 21 1 0 1.535890 -1.136031 -2.421574 22 1 0 -2.322926 -1.506289 -3.337301 23 1 0 -2.402279 -0.675441 -1.811226 24 1 0 -1.268556 -2.003921 -2.036820 25 1 0 -1.125931 -0.770284 -5.419364 26 1 0 0.484061 -1.360782 -5.080491 27 1 0 0.246647 0.283902 -5.646709 28 1 0 -1.995472 1.925767 -3.667140 29 1 0 -0.358470 2.539706 -3.563423 30 1 0 -1.242668 2.148524 -2.100717 31 1 0 3.488194 1.907580 -5.091302 32 1 0 1.744628 1.983611 -5.000715 33 1 0 2.542252 0.487465 -5.471548 34 1 0 5.159167 0.270126 -3.376849 35 1 0 4.154877 -1.155757 -3.501933 36 1 0 4.634922 -0.554453 -1.929481 37 1 0 3.860130 3.040843 -2.514550 38 1 0 3.315714 2.352156 -1.001999 39 1 0 2.162743 3.096997 -2.093257 40 1 0 1.763354 -0.780195 3.926864 41 1 0 0.121582 -0.142344 3.905885 42 1 0 1.489991 0.973246 3.908348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367317 0.000000 3 N 2.362383 1.339460 0.000000 4 C 2.713197 2.317367 1.346518 0.000000 5 C 2.370108 2.710259 2.361214 1.361112 0.000000 6 C 1.400210 2.412252 2.796270 2.414989 1.408455 7 C 2.580114 3.832343 4.323411 3.816107 2.561204 8 Si 3.249837 4.608989 5.515895 5.381144 4.300090 9 C 3.249447 4.394378 5.519323 5.740742 4.955669 10 C 5.031556 6.393278 7.209019 6.895648 5.675601 11 C 3.772832 4.964840 5.929175 5.944522 5.018435 12 Si 4.191509 5.257664 5.401877 4.523101 3.201540 13 C 5.629027 6.834059 7.156968 6.371066 5.047718 14 C 5.218911 6.090689 5.920262 4.779134 3.563258 15 C 4.433991 5.208693 5.170929 4.321230 3.318205 16 C 3.738967 2.470632 1.495433 2.457012 3.723917 17 H 1.063029 2.084328 3.300988 3.774533 3.356272 18 H 2.129985 1.068756 2.058049 3.269153 3.778314 19 H 3.781701 3.266504 2.061831 1.069455 2.129474 20 H 3.354280 3.773184 3.304667 2.082662 1.064488 21 H 3.084403 4.243255 4.648214 4.072214 2.846424 22 H 4.336182 5.458784 6.594804 6.806957 5.981041 23 H 3.083457 4.041077 5.297623 5.753933 5.166889 24 H 3.126271 4.148866 5.164879 5.361191 4.648910 25 H 5.588432 6.922435 7.861307 7.687859 6.537899 26 H 5.281802 6.607592 7.306851 6.880855 5.634332 27 H 5.659219 7.024101 7.771978 7.361566 6.087667 28 H 4.597652 5.747717 6.815010 6.937044 6.049220 29 H 4.390511 5.557950 6.357415 6.195890 5.192588 30 H 3.251675 4.264697 5.261275 5.445056 4.722129 31 H 6.459700 7.584202 7.772231 6.879129 5.598405 32 H 5.655581 6.894220 7.366867 6.738309 5.463845 33 H 6.052975 7.312369 7.684441 6.904674 5.547463 34 H 6.171959 7.014063 6.772470 5.575446 4.428350 35 H 5.555386 6.504489 6.437818 5.370845 4.141383 36 H 5.051021 5.714787 5.338105 4.103492 3.060104 37 H 5.519990 6.262286 6.135286 5.203676 4.249251 38 H 4.186956 4.705344 4.437086 3.518919 2.745830 39 H 4.318631 5.122931 5.287139 4.683485 3.773184 40 H 4.374743 3.204590 2.109400 2.689239 3.999046 41 H 3.910369 2.545461 2.106327 3.325457 4.464080 42 H 4.294470 3.102277 2.110511 2.806158 4.073681 6 7 8 9 10 6 C 0.000000 7 C 1.530278 0.000000 8 Si 2.971745 1.938917 0.000000 9 C 3.606743 3.160110 1.901062 0.000000 10 C 4.516821 3.121283 1.883587 3.004478 0.000000 11 C 3.754930 3.126705 1.882084 3.097748 3.116028 12 Si 2.905131 1.959494 3.319455 4.957630 3.820007 13 C 4.513737 3.222140 3.641591 5.477808 3.318301 14 C 3.824763 3.138720 4.754500 6.109388 4.944578 15 C 3.350327 3.137200 4.388755 6.000329 5.278789 16 C 4.291466 5.818582 6.960637 6.810902 8.680434 17 H 2.151835 2.817120 2.781330 2.444078 4.606166 18 H 3.388081 4.706781 5.171438 4.652142 6.987414 19 H 3.395090 4.688222 6.364166 6.775930 7.795004 20 H 2.157156 2.776427 4.686692 5.577957 5.790285 21 H 2.079850 1.100803 2.427969 3.251242 3.158414 22 H 4.640202 3.999716 2.471296 1.087349 2.915104 23 H 3.822386 3.730845 2.544825 1.087382 3.906864 24 H 3.448594 3.177540 2.530365 1.088115 3.513100 25 H 5.294858 4.020711 2.454337 2.984032 1.087993 26 H 4.622606 3.196566 2.508684 3.384627 1.088632 27 H 5.017136 3.559820 2.523407 3.956515 1.082128 28 H 4.738860 4.075552 2.481330 3.281758 3.313308 29 H 4.099107 3.348312 2.500563 4.054018 3.358243 30 H 3.515598 3.354226 2.507454 3.342947 4.068498 31 H 5.277768 4.125006 4.706293 6.553422 4.365034 32 H 4.734233 3.474342 3.394911 5.277965 3.119676 33 H 4.953467 3.513662 3.741549 5.429415 2.910592 34 H 4.773486 4.078268 5.582629 7.067789 5.614660 35 H 4.223461 3.334059 4.740318 5.951009 4.618539 36 H 3.687941 3.427600 5.251638 6.402333 5.697575 37 H 4.405316 4.077616 5.259763 6.964657 5.900339 38 H 3.162177 3.427994 4.909753 6.304808 6.014222 39 H 3.501248 3.312915 4.139574 5.754664 5.169272 40 H 4.756589 6.239271 7.521821 7.330499 9.141804 41 H 4.758996 6.262278 7.151484 6.753001 8.922383 42 H 4.741420 6.255711 7.437244 7.482623 9.182074 11 12 13 14 15 11 C 0.000000 12 Si 3.972652 0.000000 13 C 4.055107 1.879738 0.000000 14 C 5.765974 1.889234 3.007284 0.000000 15 C 4.299776 1.886758 3.017871 3.126985 0.000000 16 C 7.267918 6.825107 8.603051 7.230581 6.422503 17 H 3.211550 4.585182 5.744470 5.799017 4.955413 18 H 5.376154 6.226295 7.713357 7.133776 6.139294 19 H 6.924951 5.106348 6.981124 5.062795 4.768391 20 H 5.482672 2.792810 4.665161 2.710107 3.002192 21 H 4.002345 2.436524 3.602585 2.961992 3.936234 22 H 3.575391 5.652125 5.875648 6.770965 6.815199 23 H 3.133197 5.550733 6.171196 6.824023 6.306669 24 H 3.991655 5.068575 5.818504 5.921565 6.226202 25 H 3.468981 4.889942 4.327391 6.011509 6.275938 26 H 4.047697 3.825693 3.444810 4.537634 5.525157 27 H 3.232739 3.720240 2.713895 4.927358 5.064048 28 H 1.088064 4.951308 4.770767 6.718212 5.332618 29 H 1.087498 3.613656 3.425341 5.481730 3.735774 30 H 1.088464 4.330661 4.769207 6.110113 4.310980 31 H 4.952756 2.435855 1.089316 3.169219 3.125928 32 H 3.374907 2.520019 1.085450 3.990461 3.267874 33 H 4.501570 2.513127 1.084735 3.192813 3.992140 34 H 6.413890 2.467162 3.122593 1.088653 3.325018 35 H 6.018583 2.488993 3.220523 1.088893 4.063278 36 H 6.286084 2.560039 4.003921 1.085808 3.419161 37 H 5.100401 2.468125 3.119079 3.346045 1.088252 38 H 4.888633 2.543061 4.002064 3.384237 1.084976 39 H 3.610267 2.488356 3.261316 4.064740 1.088616 40 H 8.031169 7.194902 9.028524 7.328591 6.926077 41 H 7.396989 7.474272 9.180869 8.014450 7.135259 42 H 7.529289 7.031670 8.794838 7.492445 6.339333 16 17 18 19 20 16 C 0.000000 17 H 4.554926 0.000000 18 H 2.619049 2.416971 0.000000 19 H 2.588403 4.842043 4.114902 0.000000 20 H 4.539664 4.272557 4.840413 2.423011 0.000000 21 H 6.108418 3.338733 5.114366 4.865335 2.916598 22 H 7.865764 3.501281 5.650621 7.832149 6.536375 23 H 6.469363 2.079096 4.077654 6.815584 5.936626 24 H 6.418881 2.547998 4.450705 6.348833 5.264259 25 H 9.295555 4.990152 7.386965 8.632045 6.746689 26 H 8.776926 4.993134 7.270224 7.712274 5.631406 27 H 9.256687 5.298133 7.665337 8.214466 6.086030 28 H 8.106247 3.862214 6.015340 7.940742 6.540302 29 H 7.706344 4.030829 6.075965 7.093543 5.488888 30 H 6.501669 2.704285 4.578712 6.432477 5.337357 31 H 9.167608 6.666408 8.500303 7.365657 5.068356 32 H 8.809070 5.612687 7.680250 7.437498 5.256739 33 H 9.156942 6.097772 8.178239 7.529336 5.149652 34 H 8.028721 6.754874 8.064859 5.740115 3.499739 35 H 7.774118 6.030717 7.512655 5.708965 3.396150 36 H 6.540293 5.785891 6.776501 4.227061 2.073760 37 H 7.317507 6.035610 7.195317 5.504144 3.756623 38 H 5.574806 4.893324 5.657429 3.837719 2.449316 39 H 6.523959 4.671658 5.936056 5.258747 3.733794 40 H 1.079009 5.239062 3.429329 2.512921 4.670791 41 H 1.077656 4.526659 2.238246 3.618556 5.377196 42 H 1.079428 5.121838 3.265539 2.742131 4.796851 21 22 23 24 25 21 H 0.000000 22 H 3.983228 0.000000 23 H 4.011714 1.739400 0.000000 24 H 2.960775 1.746591 1.760988 0.000000 25 H 4.025644 2.511870 3.828410 3.603305 0.000000 26 H 2.868222 3.307425 4.414607 3.570606 1.748027 27 H 3.752314 3.891125 4.759000 4.534454 1.745555 28 H 4.836999 3.463384 3.221210 4.316109 3.330928 29 H 4.289925 4.503365 4.193390 4.878864 3.871633 30 H 4.314120 4.006714 3.066478 4.153017 4.421141 31 H 4.494720 6.964204 7.220013 6.874327 5.344972 32 H 4.053111 5.611715 5.868581 5.810711 3.999914 33 H 3.598728 5.674506 6.260886 5.703211 3.878172 34 H 4.002244 7.690184 7.779508 6.948567 6.690050 35 H 2.833136 6.489369 6.788630 5.681511 5.631347 36 H 3.191299 7.162374 7.039235 6.079764 6.738939 37 H 4.780901 7.719036 7.315956 7.209806 6.915449 38 H 4.165383 7.220492 6.520479 6.407949 6.999354 39 H 4.291767 6.546688 5.928766 6.147875 6.069121 40 H 6.362469 8.366181 7.091484 6.801141 9.782640 41 H 6.559300 7.765289 6.272115 6.380729 9.429257 42 H 6.672261 8.554874 7.112065 7.198482 9.843230 26 27 28 29 30 26 H 0.000000 27 H 1.755550 0.000000 28 H 4.352821 3.411966 0.000000 29 H 4.269094 3.129680 1.751415 0.000000 30 H 4.916897 4.274218 1.752147 1.753379 0.000000 31 H 4.439271 3.667757 5.665613 4.186982 5.602027 32 H 3.574963 2.355900 3.971161 2.607311 4.166668 33 H 2.793759 2.311260 5.090731 4.033214 5.333595 34 H 5.236303 5.411590 7.349441 5.969097 6.792671 35 H 4.001096 4.684757 6.881125 5.833569 6.481911 36 H 5.273393 5.811849 7.289244 6.097339 6.471589 37 H 6.111972 5.519820 6.071239 4.375827 5.196734 38 H 6.199861 5.938871 5.957641 4.482823 4.693346 39 H 5.622574 4.920565 4.597787 2.971276 3.535036 40 H 9.116255 9.751205 8.894937 8.463348 7.344745 41 H 9.075844 9.562917 8.130788 7.950749 6.571797 42 H 9.341243 9.660239 8.393079 7.854806 6.705040 31 32 33 34 35 31 H 0.000000 32 H 1.747572 0.000000 33 H 1.748177 1.759642 0.000000 34 H 2.900475 4.151150 3.359054 0.000000 35 H 3.514911 4.232172 3.029872 1.748538 0.000000 36 H 4.168178 4.922200 4.243949 1.746321 1.750604 37 H 2.839414 3.431342 4.123152 3.179297 4.321256 38 H 4.117013 4.312061 4.904303 3.656922 4.388544 39 H 3.487092 3.141300 4.285620 4.314784 4.902946 40 H 9.566949 9.345621 9.515449 8.122742 7.813287 41 H 9.822711 9.299543 9.705285 8.864853 8.495307 42 H 9.266040 8.969788 9.451227 8.187266 8.157606 36 37 38 39 40 36 H 0.000000 37 H 3.724079 0.000000 38 H 3.323990 1.748853 0.000000 39 H 4.412661 1.749790 1.753560 0.000000 40 H 6.526379 7.777442 6.042775 7.171748 0.000000 41 H 7.388611 8.082785 6.364930 7.116837 1.761451 42 H 6.804756 7.151653 5.417210 6.401732 1.774718 41 42 41 H 0.000000 42 H 1.765529 0.000000 Interatomic angles: C1-C2-N3=121.5599 C2-N3-C4=119.2566 N3-C4-C5=121.3967 C2-C1-C6=121.292 C1-C6-C7=123.3297 C6-C7-Si8=117.3915 C7-Si8-C9=110.7585 C7-Si8-C10=109.4742 C9-Si8-C10=105.0943 C7-Si8-C11=109.82 C9-Si8-C11=109.9344 C10-Si8-C11=111.6821 C6-C7-Si12=112.1222 Si8-C7-Si12=116.7471 C7-Si12-C13=114.1095 C7-Si12-C14=109.2643 C13-Si12-C14=105.8609 C7-Si12-C15=109.2891 C13-Si12-C15=106.4974 C14-Si12-C15=111.8127 C2-N3-C16=121.1708 C4-N3-C16=119.5713 C2-C1-H17=117.5564 C6-C1-H17=121.147 C1-C2-H18=121.4531 N3-C2-H18=116.9854 N3-C4-H19=116.705 C5-C4-H19=121.8968 C4-C5-H20=117.8053 C6-C7-H21=103.2512 Si8-C7-H21=102.4993 Si12-C7-H21=101.8416 Si8-C9-H22=108.4872 Si8-C9-H23=113.9712 H22-C9-H23=106.2264 Si8-C9-H24=112.8226 H22-C9-H24=106.808 H23-C9-H24=108.0873 Si8-C10-H25=108.3765 Si8-C10-H26=112.3649 H25-C10-H26=106.8525 Si8-C10-H27=113.8554 H25-C10-H27=107.0964 H26-C10-H27=107.9429 Si8-C11-H28=110.4485 Si8-C11-H29=111.9164 H28-C11-H29=107.2283 Si8-C11-H30=112.3853 H28-C11-H30=107.2242 H29-C11-H30=107.3742 Si12-C13-H31=107.2347 Si12-C13-H32=113.6792 H31-C13-H32=106.9442 Si12-C13-H33=113.1883 H31-C13-H33=107.0487 H32-C13-H33=108.3534 Si12-C14-H34=108.9015 Si12-C14-H35=110.4899 H34-C14-H35=106.8323 Si12-C14-H36=116.1106 H34-C14-H36=106.8553 H35-C14-H36=107.2178 Si12-C15-H37=109.1555 Si12-C15-H38=114.9977 H37-C15-H38=107.1675 Si12-C15-H39=110.6244 H37-C15-H39=106.9911 H38-C15-H39=107.5604 N3-C16-H40=108.9685 N3-C16-H41=108.8046 H40-C16-H41=109.521 N3-C16-H42=109.0319 H40-C16-H42=110.6161 H41-C16-H42=109.8657 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.629530 1.207581 0.076732 2 6 0 -2.991696 1.194699 0.194595 3 7 0 -3.701419 0.075039 0.002742 4 6 0 -3.059451 -1.064002 -0.319087 5 6 0 -1.704558 -1.103655 -0.442856 6 6 0 -0.914998 0.043008 -0.229539 7 6 0 0.594921 0.023710 -0.477575 8 14 0 1.590203 1.631099 -0.047328 9 6 0 0.796849 3.153630 -0.863739 10 6 0 3.316660 1.518912 -0.792084 11 6 0 1.651904 1.863004 1.819394 12 14 0 1.406548 -1.682032 0.043309 13 6 0 3.250646 -1.579856 0.392991 14 6 0 1.217028 -2.920144 -1.371034 15 6 0 0.593816 -2.300239 1.629860 16 6 0 -5.189690 0.067428 0.148729 17 1 0 -1.130633 2.132215 0.238551 18 1 0 -3.538896 2.080209 0.436842 19 1 0 -3.667031 -1.929540 -0.478533 20 1 0 -1.257948 -2.030007 -0.717713 21 1 0 0.669848 -0.016293 -1.575097 22 1 0 1.588445 3.837356 -1.160761 23 1 0 0.140478 3.716696 -0.204548 24 1 0 0.239552 2.906876 -1.765142 25 1 0 3.714216 2.526941 -0.889829 26 1 0 3.309805 1.084199 -1.790132 27 1 0 4.017925 0.957486 -0.188736 28 1 0 2.209456 2.762427 2.072489 29 1 0 2.142806 1.029304 2.315993 30 1 0 0.660667 1.964281 2.257510 31 1 0 3.572380 -2.567884 0.719942 32 1 0 3.505952 -0.885195 1.187010 33 1 0 3.838225 -1.327871 -0.483311 34 1 0 1.706777 -3.851613 -1.092328 35 1 0 1.718501 -2.555828 -2.266291 36 1 0 0.199018 -3.171714 -1.652720 37 1 0 1.099276 -3.205399 1.960750 38 1 0 -0.461513 -2.536484 1.542447 39 1 0 0.701217 -1.566466 2.426808 40 1 0 -5.626276 -0.376591 -0.732464 41 1 0 -5.534169 1.083681 0.248265 42 1 0 -5.454071 -0.497449 1.029740 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5549895 0.3045666 0.2271402 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1418.4028769458 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65803484 A.U. after 10 cycles Convg = 0.7610D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000561830 0.008054407 -0.000492783 2 6 -0.000053767 -0.000024836 -0.000031038 3 7 0.000353369 0.000083530 0.000006277 4 6 -0.000055307 -0.000019186 0.000025204 5 6 -0.000017115 -0.000037871 -0.000103548 6 6 -0.000553228 -0.009974308 0.000695414 7 6 0.003840107 -0.002264296 0.000313652 8 14 -0.000020635 -0.000031737 -0.000032078 9 6 0.000004869 -0.000068753 -0.000048443 10 6 0.000005857 0.000006361 -0.000003506 11 6 0.000025991 0.000002325 0.000035537 12 14 -0.002824039 0.004140938 -0.000386790 13 6 -0.000021674 0.000064300 0.000009093 14 6 0.000015084 0.000019282 -0.000033508 15 6 0.000011765 0.000000356 0.000008439 16 6 -0.000195159 -0.000031847 0.000002281 17 1 0.000022448 -0.000029120 0.000018172 18 1 -0.000018530 -0.000015469 0.000038309 19 1 -0.000015275 0.000012855 -0.000038838 20 1 0.000075893 -0.000011569 -0.000049534 21 1 0.000121606 0.000050067 -0.000041569 22 1 -0.000018857 0.000009083 0.000024080 23 1 0.000007838 0.000046819 0.000011208 24 1 -0.000008642 -0.000017539 -0.000024200 25 1 0.000005970 0.000011091 -0.000001368 26 1 0.000004452 -0.000008329 -0.000005570 27 1 0.000005344 -0.000009194 0.000009727 28 1 0.000001113 0.000006145 -0.000000829 29 1 0.000033585 0.000017340 -0.000000404 30 1 0.000008227 -0.000007757 0.000013191 31 1 -0.000005684 0.000012231 -0.000001849 32 1 -0.000001826 -0.000001726 -0.000003600 33 1 0.000008094 -0.000014151 0.000005293 34 1 0.000003397 -0.000024377 -0.000030277 35 1 -0.000024883 -0.000011203 0.000039415 36 1 -0.000070935 -0.000004826 0.000127762 37 1 -0.000018795 0.000006278 -0.000016516 38 1 0.000006866 0.000040962 -0.000035472 39 1 -0.000060849 0.000023127 -0.000000542 40 1 0.000004583 0.000029208 -0.000012168 41 1 -0.000051627 0.000009080 0.000024225 42 1 0.000032199 -0.000037689 -0.000012851 ------------------------------------------------------------------- Cartesian Forces: Max 0.009974308 RMS 0.001294809 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000152( 1) 3 N 2 0.000029( 2) 1 -0.000305( 42) 4 C 3 0.000071( 3) 2 -0.000321( 43) 1 -0.000251( 82) 0 5 C 4 0.000155( 4) 3 0.000113( 44) 2 -0.000107( 83) 0 6 C 1 -0.000037( 5) 2 -0.000516( 45) 3 -0.000150( 84) 0 7 C 6 -0.000030( 6) 1 0.000432( 46) 2 -0.000041( 85) 0 8 Si 7 -0.000040( 7) 6 0.000165( 47) 1 0.000279( 86) 0 9 C 8 0.000015( 8) 7 0.000101( 48) 6 -0.000070( 87) 0 10 C 8 0.000004( 9) 7 -0.000074( 49) 6 -0.000019( 88) 0 11 C 8 -0.000004( 10) 7 -0.000353( 50) 6 -0.000023( 89) 0 12 Si 7 -0.000156( 11) 6 -0.000138( 51) 1 -0.017834( 90) 0 13 C 12 0.000009( 12) 7 0.000007( 52) 6 0.000164( 91) 0 14 C 12 -0.000046( 13) 7 -0.000562( 53) 6 -0.000400( 92) 0 15 C 12 0.000030( 14) 7 0.000009( 54) 6 -0.000392( 93) 0 16 C 3 0.000003( 15) 2 -0.000532( 55) 1 0.000028( 94) 0 17 H 1 -0.000028( 16) 2 -0.000012( 56) 3 -0.000052( 95) 0 18 H 2 0.000036( 17) 1 0.000046( 57) 6 0.000026( 96) 0 19 H 4 -0.000035( 18) 3 0.000048( 58) 2 -0.000022( 97) 0 20 H 5 0.000090( 19) 4 0.000024( 59) 3 0.000017( 98) 0 21 H 7 -0.000010( 20) 6 0.000096( 60) 1 -0.000262( 99) 0 22 H 9 -0.000011( 21) 8 0.000042( 61) 7 -0.000043( 100) 0 23 H 9 0.000022( 22) 8 -0.000089( 62) 7 -0.000005( 101) 0 24 H 9 0.000000( 23) 8 0.000018( 63) 7 -0.000057( 102) 0 25 H 10 -0.000008( 24) 8 0.000003( 64) 7 0.000020( 103) 0 26 H 10 0.000010( 25) 8 0.000010( 65) 7 0.000002( 104) 0 27 H 10 -0.000010( 26) 8 -0.000004( 66) 7 0.000019( 105) 0 28 H 11 0.000000( 27) 8 0.000012( 67) 7 -0.000005( 106) 0 29 H 11 0.000033( 28) 8 -0.000017( 68) 7 -0.000031( 107) 0 30 H 11 0.000009( 29) 8 -0.000028( 69) 7 0.000011( 108) 0 31 H 13 0.000002( 30) 12 0.000010( 70) 7 -0.000024( 109) 0 32 H 13 0.000001( 31) 12 0.000006( 71) 7 -0.000006( 110) 0 33 H 13 0.000008( 32) 12 -0.000028( 72) 7 -0.000014( 111) 0 34 H 14 0.000004( 33) 12 0.000032( 73) 7 -0.000069( 112) 0 35 H 14 -0.000008( 34) 12 -0.000020( 74) 7 -0.000089( 113) 0 36 H 14 0.000097( 35) 12 -0.000210( 75) 7 0.000070( 114) 0 37 H 15 -0.000004( 36) 12 -0.000010( 76) 7 0.000049( 115) 0 38 H 15 -0.000037( 37) 12 0.000076( 77) 7 0.000027( 116) 0 39 H 15 0.000063( 38) 12 -0.000025( 78) 7 0.000020( 117) 0 40 H 16 -0.000023( 39) 3 -0.000010( 79) 2 0.000042( 118) 0 41 H 16 0.000055( 40) 3 0.000015( 80) 2 -0.000032( 119) 0 42 H 16 -0.000027( 41) 3 -0.000010( 81) 2 -0.000084( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.017833738 RMS 0.001633815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 24 out of a maximum of 130 on scan point 6 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 9 10 11 12 13 14 15 16 17 18 19 20 21 22 24 23 Trust test=-1.37D-01 RLast= 1.01D-01 DXMaxT set to 5.00D-02 Eigenvalues --- 0.00062 0.00152 0.00222 0.00329 0.00449 Eigenvalues --- 0.00460 0.00716 0.02013 0.03330 0.03621 Eigenvalues --- 0.04126 0.05418 0.07533 0.07624 0.07761 Eigenvalues --- 0.07814 0.07858 0.08026 0.08116 0.08178 Eigenvalues --- 0.08203 0.08541 0.08725 0.08919 0.09240 Eigenvalues --- 0.09462 0.10374 0.12219 0.12415 0.15667 Eigenvalues --- 0.16744 0.17340 0.17778 0.18322 0.18444 Eigenvalues --- 0.18643 0.19136 0.19543 0.19827 0.20003 Eigenvalues --- 0.20404 0.20530 0.20893 0.21768 0.22199 Eigenvalues --- 0.23037 0.24274 0.24414 0.26045 0.28271 Eigenvalues --- 0.29866 0.30033 0.30175 0.30354 0.31088 Eigenvalues --- 0.31282 0.31436 0.31690 0.31986 0.32334 Eigenvalues --- 0.32491 0.32646 0.32850 0.33423 0.33633 Eigenvalues --- 0.33733 0.34037 0.34114 0.34377 0.34987 Eigenvalues --- 0.35116 0.35170 0.35810 0.36400 0.37364 Eigenvalues --- 0.37642 0.38300 0.38321 0.38350 0.38398 Eigenvalues --- 0.38423 0.38481 0.38511 0.38523 0.38563 Eigenvalues --- 0.38614 0.38753 0.38875 0.39067 0.39190 Eigenvalues --- 0.39293 0.39484 0.39507 0.39754 0.40306 Eigenvalues --- 0.40705 0.40927 0.41156 0.41247 0.41318 Eigenvalues --- 0.41621 0.43705 0.44605 0.44765 0.47259 Eigenvalues --- 0.48181 0.48550 0.49280 0.51830 0.56219 Eigenvalues --- 0.57939 0.59905 0.61786 0.73975 0.81005 Eigenvalues --- 0.83769 2.07169 3.46296 24.159481000.00000 RFO step: Lambda=-5.37224114D-06. Quartic linear search produced a step of -0.58420. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.58385 -0.00015 0.00007 -0.00017 -0.00010 2.58375 r2 2.53121 0.00003 -0.00005 0.00021 0.00015 2.53137 r3 2.54455 0.00007 0.00009 -0.00024 -0.00015 2.54440 r4 2.57213 0.00016 -0.00006 0.00018 0.00012 2.57225 r5 2.64601 -0.00004 -0.00006 0.00019 0.00013 2.64614 r6 2.89181 -0.00003 -0.00012 0.00018 0.00006 2.89187 r7 3.66402 -0.00004 0.00016 -0.00002 0.00014 3.66416 r8 3.59249 0.00002 0.00009 -0.00007 0.00003 3.59251 r9 3.55946 0.00000 -0.00006 -0.00005 -0.00011 3.55935 r10 3.55662 0.00000 -0.00004 0.00002 -0.00002 3.55660 r11 3.70291 -0.00016 0.00028 -0.00039 -0.00011 3.70280 r12 3.55219 0.00001 -0.00004 0.00003 -0.00001 3.55218 r13 3.57013 -0.00005 0.00008 0.00029 0.00037 3.57051 r14 3.56546 0.00003 0.00005 -0.00014 -0.00009 3.56537 r15 2.82596 0.00000 0.00001 0.00001 0.00002 2.82598 r16 2.00883 -0.00003 0.00001 -0.00007 -0.00006 2.00878 r17 2.01966 0.00004 -0.00001 0.00004 0.00003 2.01969 r18 2.02098 -0.00003 0.00001 -0.00005 -0.00003 2.02094 r19 2.01159 0.00009 0.00009 -0.00007 0.00002 2.01161 r20 2.08022 -0.00001 0.00000 -0.00005 -0.00004 2.08017 r21 2.05479 -0.00001 -0.00004 0.00002 -0.00002 2.05477 r22 2.05485 0.00002 0.00010 -0.00001 0.00009 2.05495 r23 2.05624 0.00000 -0.00004 0.00000 -0.00004 2.05620 r24 2.05601 -0.00001 0.00002 0.00001 0.00003 2.05604 r25 2.05722 0.00001 0.00002 0.00004 0.00006 2.05727 r26 2.04493 -0.00001 -0.00005 -0.00008 -0.00013 2.04480 r27 2.05614 0.00000 0.00002 -0.00003 -0.00001 2.05613 r28 2.05507 0.00003 -0.00003 0.00004 0.00000 2.05507 r29 2.05690 0.00001 -0.00002 0.00004 0.00002 2.05692 r30 2.05851 0.00000 0.00001 -0.00002 -0.00001 2.05850 r31 2.05120 0.00000 0.00000 -0.00004 -0.00004 2.05116 r32 2.04985 0.00001 -0.00001 0.00009 0.00008 2.04993 r33 2.05726 0.00000 -0.00003 -0.00003 -0.00006 2.05719 r34 2.05771 -0.00001 -0.00006 0.00001 -0.00005 2.05766 r35 2.05188 0.00010 0.00015 -0.00003 0.00012 2.05201 r36 2.05650 0.00000 0.00003 -0.00003 0.00000 2.05650 r37 2.05031 -0.00004 -0.00004 0.00011 0.00007 2.05038 r38 2.05719 0.00006 -0.00006 0.00003 -0.00002 2.05716 r39 2.03903 -0.00002 0.00010 -0.00003 0.00007 2.03910 r40 2.03648 0.00005 -0.00002 0.00006 0.00004 2.03652 r41 2.03982 -0.00003 -0.00008 -0.00004 -0.00012 2.03970 a1 2.12162 -0.00030 0.00004 0.00001 0.00004 2.12166 a2 2.08142 -0.00032 0.00002 -0.00005 -0.00002 2.08140 a3 2.11877 0.00011 -0.00002 0.00003 0.00001 2.11878 a4 2.11695 -0.00052 -0.00009 0.00005 -0.00004 2.11691 a5 2.15251 0.00043 0.00033 -0.00007 0.00025 2.15276 a6 2.04887 0.00017 -0.00010 0.00071 0.00061 2.04948 a7 1.93310 0.00010 -0.00041 0.00091 0.00050 1.93360 a8 1.91069 -0.00007 -0.00005 0.00000 -0.00006 1.91063 a9 1.91672 -0.00035 0.00069 -0.00094 -0.00025 1.91647 a10 1.95690 -0.00014 -0.00029 -0.00021 -0.00050 1.95640 a11 1.99159 0.00001 0.00006 -0.00053 -0.00047 1.99112 a12 1.90702 -0.00056 -0.00011 0.00042 0.00031 1.90733 a13 1.90745 0.00001 0.00037 -0.00069 -0.00032 1.90713 a14 2.11483 -0.00053 0.00019 -0.00078 -0.00059 2.11424 a15 2.05175 -0.00001 -0.00003 0.00004 0.00001 2.05176 a16 2.11976 0.00005 -0.00005 0.00011 0.00006 2.11982 a17 2.03689 0.00005 -0.00005 0.00015 0.00010 2.03699 a18 2.05609 0.00002 0.00008 -0.00014 -0.00006 2.05603 a19 1.80207 0.00010 -0.00002 0.00022 0.00020 1.80228 a20 1.89346 0.00004 0.00038 -0.00032 0.00005 1.89351 a21 1.98917 -0.00009 -0.00083 0.00020 -0.00064 1.98854 a22 1.96913 0.00002 0.00031 0.00012 0.00043 1.96956 a23 1.89153 0.00000 -0.00012 -0.00012 -0.00025 1.89128 a24 1.96114 0.00001 -0.00021 -0.00023 -0.00043 1.96070 a25 1.98715 0.00000 0.00032 0.00036 0.00068 1.98783 a26 1.92769 0.00001 -0.00034 0.00043 0.00009 1.92778 a27 1.95331 -0.00002 0.00010 -0.00002 0.00009 1.95340 a28 1.96149 -0.00003 0.00020 -0.00045 -0.00025 1.96124 a29 1.87160 0.00001 -0.00005 -0.00001 -0.00006 1.87153 a30 1.98408 0.00001 -0.00006 0.00013 0.00006 1.98414 a31 1.97551 -0.00003 0.00007 -0.00017 -0.00009 1.97541 a32 1.90069 0.00003 0.00009 -0.00019 -0.00010 1.90059 a33 1.92841 -0.00002 0.00078 0.00064 0.00142 1.92983 a34 2.02651 -0.00021 -0.00118 -0.00028 -0.00146 2.02505 a35 1.90512 -0.00001 -0.00018 0.00046 0.00028 1.90540 a36 2.00709 0.00008 0.00023 -0.00078 -0.00054 2.00655 a37 1.93076 -0.00002 0.00005 0.00017 0.00023 1.93099 a38 1.90186 -0.00001 0.00014 -0.00002 0.00012 1.90198 a39 1.89900 0.00002 -0.00002 0.00007 0.00005 1.89905 a40 1.90297 -0.00001 -0.00012 -0.00004 -0.00016 1.90281 d1 -0.00471 -0.00025 -0.00043 0.00009 -0.00034 -0.00505 d2 0.00933 -0.00011 0.00053 -0.00029 0.00024 0.00957 d3 -0.01794 -0.00015 -0.00049 0.00062 0.00013 -0.01782 d4 3.05730 -0.00004 -0.00088 0.00116 0.00029 3.05758 d6 5.38201 -0.00007 -0.00005 0.00136 0.00130 5.38331 d7 3.36737 -0.00002 0.00012 0.00132 0.00144 3.36881 d8 1.22138 -0.00002 -0.00006 0.00140 0.00134 1.22271 d10 3.52770 0.00016 -0.00104 -0.00387 -0.00491 3.52279 d11 1.46354 -0.00040 -0.00220 -0.00320 -0.00540 1.45814 d12 5.60627 -0.00039 -0.00127 -0.00343 -0.00470 5.60157 d13 3.12964 0.00003 0.00269 0.00025 0.00295 3.13259 d14 3.13711 -0.00005 0.00004 0.00002 0.00005 3.13716 d15 3.13194 0.00003 -0.00035 0.00039 0.00004 3.13198 d16 3.15847 -0.00002 0.00056 -0.00037 0.00019 3.15866 d17 3.16169 0.00002 0.00054 -0.00042 0.00012 3.16181 d18 4.51801 -0.00026 0.00080 -0.00068 0.00012 4.51813 d19 3.76118 -0.00004 0.00275 -0.00246 0.00029 3.76147 d20 1.69984 0.00000 0.00294 -0.00221 0.00073 1.70057 d21 5.82297 -0.00006 0.00329 -0.00263 0.00066 5.82363 d22 2.76077 0.00002 0.00382 0.00251 0.00633 2.76709 d23 0.70405 0.00000 0.00403 0.00274 0.00676 0.71082 d24 4.83863 0.00002 0.00390 0.00265 0.00655 4.84518 d25 3.14060 -0.00001 0.00231 -0.00148 0.00083 3.14143 d26 1.05687 -0.00003 0.00252 -0.00184 0.00069 1.05756 d27 5.22964 0.00001 0.00219 -0.00142 0.00076 5.23040 d28 3.09072 -0.00002 -0.00106 0.00208 0.00102 3.09174 d29 1.03150 -0.00001 -0.00096 0.00200 0.00104 1.03254 d30 5.14721 -0.00001 -0.00103 0.00203 0.00100 5.14821 d31 3.09993 -0.00007 -0.00462 -0.01511 -0.01973 3.08021 d32 1.05710 -0.00009 -0.00535 -0.01520 -0.02055 1.03655 d33 5.20491 0.00007 -0.00557 -0.01568 -0.02125 5.18366 d34 3.22004 0.00005 -0.00293 0.00287 -0.00005 3.21999 d35 1.11786 0.00003 -0.00294 0.00301 0.00008 1.11794 d36 5.27026 0.00002 -0.00309 0.00341 0.00033 5.27059 d37 2.24810 0.00004 -0.03283 -0.00159 -0.03442 2.21368 d38 6.44805 -0.00003 -0.03362 -0.00183 -0.03544 6.41261 d39 4.35689 -0.00008 -0.03272 -0.00194 -0.03467 4.32222 d5 6.47045 0.00028 0.00001 0.00102 0.00103 6.47148 d9 2.61799 -0.01783 0.00000 0.00000 0.00000 2.61799 Item Value Threshold Converged? Maximum Force 0.000562 0.002500 YES RMS Force 0.000138 0.001667 YES Maximum Displacement 0.035444 0.010000 NO RMS Displacement 0.006545 0.006667 YES Predicted change in Energy=-3.312999D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.367263( 1) 3 3 N 2 1.339542( 2) 1 121.562( 42) 4 4 C 3 1.346437( 3) 2 119.255( 43) 1 -0.289( 82) 0 5 5 C 4 1.361177( 4) 3 121.397( 44) 2 0.548( 83) 0 6 6 C 1 1.400277( 5) 2 121.290( 45) 3 -1.021( 84) 0 7 7 C 6 1.530310( 6) 1 123.344( 46) 2 175.187( 85) 0 8 8 Si 7 1.938991( 7) 6 117.427( 47) 1 370.788( 86) 0 9 9 C 8 1.901077( 8) 7 110.787( 48) 6 308.441( 87) 0 10 10 C 8 1.883528( 9) 7 109.471( 49) 6 193.018( 88) 0 11 11 C 8 1.882074( 10) 7 109.806( 50) 6 70.056( 89) 0 12 12 Si 7 1.959437( 11) 6 112.094( 51) 1 150.000( 90) 0 13 13 C 12 1.879732( 12) 7 114.083( 52) 6 201.841( 91) 0 14 14 C 12 1.889431( 13) 7 109.282( 53) 6 83.545( 92) 0 15 15 C 12 1.886711( 14) 7 109.271( 54) 6 320.947( 93) 0 16 16 C 3 1.495446( 15) 2 121.137( 55) 1 179.484( 94) 0 17 17 H 1 1.062999( 16) 2 117.557( 56) 3 179.746( 95) 0 18 18 H 2 1.068774( 17) 1 121.457( 57) 6 179.449( 96) 0 19 19 H 4 1.069437( 18) 3 116.711( 58) 2 180.978( 97) 0 20 20 H 5 1.064498( 19) 4 117.802( 59) 3 181.158( 98) 0 21 21 H 7 1.100779( 20) 6 103.263( 60) 1 258.870( 99) 0 22 22 H 9 1.087337( 21) 8 108.490( 61) 7 215.516(100) 0 23 23 H 9 1.087431( 22) 8 113.935( 62) 7 97.435(101) 0 24 24 H 9 1.088093( 23) 8 112.848( 63) 7 333.669(102) 0 25 25 H 10 1.088009( 24) 8 108.362( 64) 7 158.543(103) 0 26 26 H 10 1.088662( 25) 8 112.340( 65) 7 40.727(104) 0 27 27 H 10 1.082059( 26) 8 113.894( 66) 7 277.608(105) 0 28 28 H 11 1.088058( 27) 8 110.454( 67) 7 179.991(106) 0 29 29 H 11 1.087499( 28) 8 111.921( 68) 7 60.593(107) 0 30 30 H 11 1.088474( 29) 8 112.371( 69) 7 299.680(108) 0 31 31 H 13 1.089312( 30) 12 107.231( 70) 7 177.143(109) 0 32 32 H 13 1.085427( 31) 12 113.683( 71) 7 59.160(110) 0 33 33 H 13 1.084776( 32) 12 113.183( 72) 7 294.971(111) 0 34 34 H 14 1.088621( 33) 12 108.896( 73) 7 176.483(112) 0 35 35 H 14 1.088868( 34) 12 110.571( 74) 7 59.390(113) 0 36 36 H 14 1.085874( 35) 12 116.027( 75) 7 297.002(114) 0 37 37 H 15 1.088252( 36) 12 109.172( 76) 7 184.492(115) 0 38 38 H 15 1.085015( 37) 12 114.967( 77) 7 64.053(116) 0 39 39 H 15 1.088603( 38) 12 110.637( 78) 7 301.983(117) 0 40 40 H 16 1.079047( 39) 3 108.975( 79) 2 126.834(118) 0 41 41 H 16 1.077678( 40) 3 108.807( 80) 2 367.415(119) 0 42 42 H 16 1.079364( 41) 3 109.023( 81) 2 247.645(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.367263 3 7 0 1.141384 0.000000 2.068415 4 6 0 2.316913 -0.005935 1.411920 5 6 0 2.369566 -0.000810 0.051772 6 6 0 1.196419 0.021322 -0.727257 7 6 0 1.255522 -0.084913 -2.252731 8 14 0 -0.415927 0.065756 -3.223939 9 6 0 -1.715920 -1.128872 -2.518974 10 6 0 -0.158463 -0.486531 -5.006176 11 6 0 -1.051642 1.834649 -3.128613 12 14 0 2.796494 0.868131 -2.998723 13 6 0 2.605300 1.337399 -4.808869 14 6 0 4.320682 -0.245037 -2.911203 15 6 0 3.050885 2.479266 -2.050457 16 6 0 1.130310 0.011528 3.563776 17 1 0 -0.942393 -0.004174 -0.491778 18 1 0 -0.911671 -0.007483 1.925006 19 1 0 3.202288 -0.021996 2.011543 20 1 0 3.329330 -0.025000 -0.408038 21 1 0 1.536031 -1.135805 -2.422017 22 1 0 -2.324543 -1.499886 -3.340089 23 1 0 -2.404235 -0.666677 -1.815338 24 1 0 -1.273453 -1.998444 -2.037298 25 1 0 -1.125047 -0.762421 -5.422545 26 1 0 0.479108 -1.365965 -5.078870 27 1 0 0.256774 0.280155 -5.646974 28 1 0 -1.990026 1.931178 -3.670819 29 1 0 -0.351746 2.541817 -3.567604 30 1 0 -1.236781 2.153706 -2.104552 31 1 0 3.493639 1.900824 -5.091720 32 1 0 1.749824 1.975793 -5.005760 33 1 0 2.549759 0.478495 -5.469125 34 1 0 5.157966 0.265872 -3.383454 35 1 0 4.155769 -1.164256 -3.471091 36 1 0 4.646809 -0.528917 -1.915122 37 1 0 3.855922 3.044593 -2.515874 38 1 0 3.308042 2.358634 -1.003282 39 1 0 2.157128 3.098791 -2.099895 40 1 0 1.735581 -0.805290 3.925439 41 1 0 0.115549 -0.112739 3.904669 42 1 0 1.520247 0.956125 3.911215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367263 0.000000 3 N 2.362435 1.339542 0.000000 4 C 2.713234 2.317351 1.346437 0.000000 5 C 2.370132 2.710233 2.361204 1.361177 0.000000 6 C 1.400277 2.412237 2.796296 2.415021 1.408421 7 C 2.580377 3.832480 4.323488 3.816078 2.561035 8 Si 3.251323 4.610472 5.517114 5.381890 4.300428 9 C 3.250226 4.395631 5.521112 5.742531 4.957061 10 C 5.032258 6.393946 7.209449 6.895680 5.675358 11 C 3.776256 4.968379 5.931645 5.945701 5.018807 12 Si 4.191226 5.256983 5.400827 4.521920 3.200445 13 C 5.630403 6.835263 7.157424 6.370708 5.046999 14 C 5.215691 6.085524 5.913085 4.770917 3.556082 15 C 4.433851 5.209172 5.172820 4.324695 3.321798 16 C 3.738748 2.470304 1.495446 2.457400 3.724256 17 H 1.062999 2.084264 3.301020 3.774539 3.356268 18 H 2.129988 1.068774 2.058071 3.269100 3.778302 19 H 3.781725 3.266532 2.061807 1.069437 2.129455 20 H 3.354334 3.773163 3.304626 2.082690 1.064498 21 H 3.084738 4.243593 4.648632 4.072524 2.846510 22 H 4.336975 5.460066 6.596531 6.808568 5.982191 23 H 3.085491 4.043977 5.300888 5.756823 5.169009 24 H 3.125067 4.148071 5.165471 5.362641 4.650413 25 H 5.590261 6.924486 7.863363 7.689556 6.539153 26 H 5.281129 6.606666 7.306720 6.881683 5.635687 27 H 5.659747 7.024524 7.770988 7.358940 6.084286 28 H 4.600496 5.750820 6.817184 6.938038 6.049488 29 H 4.394583 5.562146 6.360423 6.197454 5.193301 30 H 3.255336 4.268674 5.263817 5.445949 4.722013 31 H 6.460980 7.585322 7.772630 6.878790 5.597791 32 H 5.658911 6.897903 7.370069 6.740582 5.465315 33 H 6.053227 7.312074 7.682903 6.902004 5.544592 34 H 6.174388 7.017451 6.776909 5.580418 4.432501 35 H 5.538446 6.483485 6.413123 5.344800 4.117607 36 H 5.053739 5.713723 5.332572 4.095257 3.055062 37 H 5.519719 6.262303 6.136283 5.205942 4.251651 38 H 4.184838 4.703805 4.437667 3.522318 2.749701 39 H 4.320332 5.126099 5.292358 4.690170 3.779197 40 H 4.366899 3.194526 2.109526 2.700870 4.006797 41 H 3.908005 2.542537 2.106389 3.327343 4.465192 42 H 4.303827 3.114003 2.110360 2.794049 4.066001 6 7 8 9 10 6 C 0.000000 7 C 1.530310 0.000000 8 Si 2.972382 1.938991 0.000000 9 C 3.607620 3.160729 1.901077 0.000000 10 C 4.516942 3.121235 1.883528 3.004072 0.000000 11 C 3.756121 3.126483 1.882074 3.097641 3.116230 12 Si 2.904631 1.959437 3.318761 4.957829 3.820569 13 C 4.514040 3.221601 3.641001 5.477139 3.317233 14 C 3.821201 3.139176 4.757085 6.113556 4.950754 15 C 3.351326 3.136759 4.384161 5.996715 5.275617 16 C 4.291554 5.818654 6.961815 6.811857 8.680615 17 H 2.151888 2.817500 2.783300 2.443934 4.607277 18 H 3.388123 4.707038 5.173274 4.653310 6.988426 19 H 3.395058 4.688059 6.364704 6.777872 7.794795 20 H 2.157163 2.776177 4.686628 5.579349 5.789696 21 H 2.080021 1.100779 2.428367 3.253404 3.157648 22 H 4.640920 4.000170 2.471345 1.087337 2.914557 23 H 3.823869 3.731432 2.544403 1.087431 3.906072 24 H 3.449048 3.178636 2.530690 1.088093 3.513306 25 H 5.296149 4.021672 2.454099 2.985656 1.088009 26 H 4.623380 3.198590 2.508323 3.380448 1.088662 27 H 5.015331 3.556917 2.523806 3.957431 1.082059 28 H 4.739783 4.075436 2.481389 3.281126 3.314079 29 H 4.100888 3.348420 2.500621 4.053955 3.358235 30 H 3.516314 3.353349 2.507262 3.343148 4.068543 31 H 5.278095 4.124582 4.705400 6.552678 4.364016 32 H 4.736222 3.474192 3.393170 5.275835 3.115221 33 H 4.952357 3.512501 3.742527 5.429828 2.912054 34 H 4.775881 4.078070 5.579765 7.067033 5.609256 35 H 4.206182 3.325780 4.740719 5.948489 4.629082 36 H 3.690389 3.436851 5.262882 6.419416 5.713759 37 H 4.405936 4.077393 5.255808 6.961554 5.897942 38 H 3.161988 3.427081 4.904748 6.300811 6.011221 39 H 3.503985 3.312435 4.133205 5.748849 5.163619 40 H 4.756213 6.238524 7.516735 7.317652 9.135795 41 H 4.758256 6.262100 7.150621 6.756479 8.922890 42 H 4.742799 6.256842 7.446606 7.494486 9.187991 11 12 13 14 15 11 C 0.000000 12 Si 3.969783 0.000000 13 C 4.055088 1.879732 0.000000 14 C 5.764913 1.889431 3.007952 0.000000 15 C 4.290533 1.886711 3.018483 3.126515 0.000000 16 C 7.271366 6.824686 8.604342 7.222856 6.426348 17 H 3.216536 4.585299 5.746583 5.797550 4.954112 18 H 5.380717 6.225777 7.715106 7.129015 6.139224 19 H 6.925624 5.104877 6.980141 5.053116 4.772744 20 H 5.482038 2.791639 4.663439 2.701301 3.007727 21 H 4.002365 2.436620 3.599602 2.964296 3.937204 22 H 3.575489 5.652350 5.874594 6.776253 6.811169 23 H 3.132225 5.550101 6.170332 6.826654 6.301633 24 H 3.991588 5.070114 5.818434 5.927266 6.224946 25 H 3.465874 4.890000 4.324503 6.019177 6.270400 26 H 4.048534 3.832555 3.449894 4.551148 5.529116 27 H 3.235822 3.716063 2.708460 4.927029 5.057477 28 H 1.088058 4.948995 4.771242 6.718479 5.323228 29 H 1.087499 3.610577 3.425709 5.479873 3.726063 30 H 1.088474 4.326609 4.768780 6.106557 4.300347 31 H 4.951540 2.435796 1.089312 3.169128 3.127285 32 H 3.375176 2.520045 1.085427 3.991060 3.268035 33 H 4.504136 2.513082 1.084776 3.194156 3.992681 34 H 6.409777 2.467242 3.113854 1.088621 3.334034 35 H 6.018958 2.490252 3.232937 1.088868 4.063769 36 H 6.287396 2.559218 4.003082 1.085874 3.407998 37 H 5.091522 2.468302 3.120319 3.345737 1.088252 38 H 4.878364 2.542649 4.002406 3.383003 1.085015 39 H 3.598961 2.488479 3.262193 4.064526 1.088603 40 H 8.031036 7.202076 9.035245 7.330505 6.944758 41 H 7.390651 7.470368 9.177554 8.009791 7.127287 42 H 7.546231 7.027360 8.795599 7.471988 6.340689 16 17 18 19 20 16 C 0.000000 17 H 4.554543 0.000000 18 H 2.618323 2.416982 0.000000 19 H 2.589140 4.842037 4.114895 0.000000 20 H 4.540080 4.272595 4.840402 2.422916 0.000000 21 H 6.108248 3.339011 5.114779 4.865536 2.916491 22 H 7.866621 3.501481 5.651964 7.833900 6.537468 23 H 6.472082 2.080313 4.080742 6.818632 5.938519 24 H 6.417951 2.544670 4.449120 6.350726 5.266363 25 H 9.297290 4.992071 7.389315 8.633640 6.747633 26 H 8.775927 4.991649 7.268702 7.713361 5.633705 27 H 9.255979 5.300462 7.667000 8.210983 6.081132 28 H 8.109311 3.866449 6.019512 7.941301 6.539719 29 H 7.710735 4.036291 6.081218 7.094448 5.488327 30 H 6.505535 2.710009 4.584078 6.432826 5.336130 31 H 9.169099 6.668349 8.501932 7.364678 5.066821 32 H 8.813573 5.616434 7.684559 7.439311 5.257096 33 H 9.155664 6.099351 8.178682 7.525735 5.145468 34 H 8.034345 6.756412 8.068145 5.745741 3.504514 35 H 7.747594 6.017754 7.492325 5.680947 3.370934 36 H 6.532700 5.791411 6.776074 4.214535 2.064215 37 H 7.320559 6.034548 7.194896 5.507151 3.760675 38 H 5.577584 4.889857 5.655029 3.842884 2.456926 39 H 6.531670 4.671345 5.938543 5.266460 3.740924 40 H 1.079047 5.227345 3.412648 2.535306 4.682725 41 H 1.077678 4.523249 2.232784 3.622171 5.379175 42 H 1.079364 5.135476 3.284477 2.719326 4.784488 21 22 23 24 25 21 H 0.000000 22 H 3.984902 0.000000 23 H 4.014205 1.739383 0.000000 24 H 2.964010 1.746601 1.761118 0.000000 25 H 4.027893 2.513816 3.828503 3.606893 0.000000 26 H 2.868611 3.301781 4.410591 3.566884 1.748054 27 H 3.747238 3.892745 4.760137 4.534685 1.745498 28 H 4.837248 3.463162 3.219198 4.315530 3.327493 29 H 4.289636 4.503228 4.192563 4.879073 3.867401 30 H 4.313948 4.007308 3.066131 4.152857 4.418751 31 H 4.492289 6.963066 7.218842 6.874515 5.341777 32 H 4.050121 5.608501 5.866656 5.809176 3.992044 33 H 3.594228 5.674998 6.261281 5.703473 3.878948 34 H 4.000934 7.688155 7.779173 6.949994 6.685173 35 H 2.822126 6.490321 6.784008 5.676979 5.644171 36 H 3.209703 7.181438 7.053096 6.101142 6.758022 37 H 4.781885 7.715554 7.311214 7.209143 6.910292 38 H 4.167005 7.216291 6.514757 6.406513 6.994508 39 H 4.292007 6.539976 5.921635 6.144478 6.059838 40 H 6.359187 8.351944 7.079111 6.784698 9.775983 41 H 6.564403 7.769476 6.274922 6.386876 9.431760 42 H 6.669800 8.567135 7.129407 7.205486 9.852414 26 27 28 29 30 26 H 0.000000 27 H 1.755530 0.000000 28 H 4.353204 3.417481 0.000000 29 H 4.271418 3.131963 1.751426 0.000000 30 H 4.917207 4.276641 1.752167 1.753407 0.000000 31 H 4.445164 3.662263 5.664845 4.185785 5.600357 32 H 3.575950 2.348520 3.971213 2.608692 4.167549 33 H 2.800344 2.308408 5.094491 4.036312 5.335219 34 H 5.237275 5.398649 7.345040 5.964124 6.789131 35 H 4.017895 4.692862 6.884214 5.836265 6.477337 36 H 5.299027 5.818395 7.292607 6.094724 6.469078 37 H 6.117585 5.513598 6.062070 4.366164 5.186375 38 H 6.203703 5.932469 5.947100 4.472511 4.680833 39 H 5.623531 4.913026 4.585849 2.959534 3.523042 40 H 9.108824 9.746597 8.892218 8.467925 7.345160 41 H 9.077816 9.560764 8.123981 7.943545 6.563254 42 H 9.343324 9.665002 8.411896 7.870928 6.724942 31 32 33 34 35 31 H 0.000000 32 H 1.747542 0.000000 33 H 1.748246 1.759689 0.000000 34 H 2.891579 4.143808 3.346338 0.000000 35 H 3.529811 4.243075 3.044674 1.748526 0.000000 36 H 4.162237 4.921192 4.247756 1.746130 1.750946 37 H 2.841556 3.431837 4.124635 3.188935 4.326286 38 H 4.118175 4.312126 4.904454 3.669754 4.384002 39 H 3.488898 3.141826 4.286237 4.321804 4.903908 40 H 9.577212 9.354194 9.516765 8.141255 7.790688 41 H 9.818399 9.296696 9.702729 8.870516 8.475312 42 H 9.264965 8.978021 9.448746 8.180564 8.120371 36 37 38 39 40 36 H 0.000000 37 H 3.708959 0.000000 38 H 3.310846 1.748899 0.000000 39 H 4.403739 1.749822 1.753566 0.000000 40 H 6.531752 7.797946 6.064268 7.191954 0.000000 41 H 7.387523 8.073569 6.355130 7.108921 1.761976 42 H 6.776941 7.150143 5.414381 6.413273 1.774585 41 42 41 H 0.000000 42 H 1.765131 0.000000 Interatomic angles: C1-C2-N3=121.5624 C2-N3-C4=119.2553 N3-C4-C5=121.3971 C2-C1-C6=121.2898 C1-C6-C7=123.3442 C6-C7-Si8=117.4267 C7-Si8-C9=110.7871 C7-Si8-C10=109.4711 C9-Si8-C10=105.0758 C7-Si8-C11=109.8056 C9-Si8-C11=109.9285 C10-Si8-C11=111.6961 C6-C7-Si12=112.0937 Si8-C7-Si12=116.7074 C7-Si12-C13=114.0828 C7-Si12-C14=109.282 C13-Si12-C14=105.8868 C7-Si12-C15=109.2707 C13-Si12-C15=106.5307 C14-Si12-C15=111.7806 C2-N3-C16=121.1371 C4-N3-C16=119.6072 C2-C1-H17=117.5571 C6-C1-H17=121.1486 C1-C2-H18=121.4567 N3-C2-H18=116.9794 N3-C4-H19=116.7108 C5-C4-H19=121.8906 C4-C5-H20=117.8018 C6-C7-H21=103.2628 Si8-C7-H21=102.5224 Si12-C7-H21=101.8523 Si8-C9-H22=108.4904 Si8-C9-H23=113.9348 H22-C9-H23=106.2223 Si8-C9-H24=112.8475 H22-C9-H24=106.8113 H23-C9-H24=108.0971 Si8-C10-H25=108.3623 Si8-C10-H26=112.34 H25-C10-H26=106.8516 Si8-C10-H27=113.8944 H25-C10-H27=107.095 H26-C10-H27=107.9439 Si8-C11-H28=110.4538 Si8-C11-H29=111.9214 H28-C11-H29=107.2297 Si8-C11-H30=112.3708 H28-C11-H30=107.2258 H29-C11-H30=107.3759 Si12-C13-H31=107.231 Si12-C13-H32=113.6829 H31-C13-H32=106.9434 Si12-C13-H33=113.1829 H31-C13-H33=107.0522 H32-C13-H33=108.3563 Si12-C14-H34=108.8959 Si12-C14-H35=110.5711 H34-C14-H35=106.8354 Si12-C14-H36=116.0268 H34-C14-H36=106.8359 H35-C14-H36=107.2452 Si12-C15-H37=109.1716 Si12-C15-H38=114.9666 H37-C15-H38=107.1688 Si12-C15-H39=110.6374 H37-C15-H39=106.9949 H38-C15-H39=107.5591 N3-C16-H40=108.9753 N3-C16-H41=108.8074 H40-C16-H41=109.5648 N3-C16-H42=109.0228 H40-C16-H42=110.6056 H41-C16-H42=109.8321 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.629407 1.208688 0.076274 2 6 0 -2.991466 1.195949 0.194774 3 7 0 -3.701429 0.076173 0.003921 4 6 0 -3.059769 -1.062950 -0.317892 5 6 0 -1.704884 -1.102762 -0.442405 6 6 0 -0.915105 0.043840 -0.229796 7 6 0 0.594769 0.023831 -0.478249 8 14 0 1.592136 1.629900 -0.047566 9 6 0 0.799491 3.154673 -0.860507 10 6 0 3.317179 1.517161 -0.795359 11 6 0 1.656730 1.859039 1.819390 12 14 0 1.404945 -1.682331 0.043304 13 6 0 3.250755 -1.582452 0.384481 14 6 0 1.206042 -2.924319 -1.366610 15 6 0 0.597232 -2.294517 1.634689 16 6 0 -5.189988 0.070499 0.147164 17 1 0 -1.130385 2.133350 0.237351 18 1 0 -3.538565 2.081596 0.436825 19 1 0 -3.667405 -1.928542 -0.476711 20 1 0 -1.258572 -2.029246 -0.717341 21 1 0 0.669596 -0.016478 -1.575743 22 1 0 1.591476 3.837745 -1.157955 23 1 0 0.145475 3.717555 -0.198742 24 1 0 0.239904 2.910355 -1.761128 25 1 0 3.717797 2.524624 -0.886397 26 1 0 3.307037 1.089889 -1.796619 27 1 0 4.017747 0.949088 -0.197572 28 1 0 2.214668 2.758056 2.073049 29 1 0 2.148242 1.024568 2.314091 30 1 0 0.666055 1.959724 2.258936 31 1 0 3.572381 -2.570482 0.711518 32 1 0 3.510777 -0.886990 1.176234 33 1 0 3.834687 -1.332753 -0.494959 34 1 0 1.712313 -3.849209 -1.095753 35 1 0 1.685866 -2.555581 -2.271837 36 1 0 0.185893 -3.189094 -1.627976 37 1 0 1.101731 -3.200017 1.966116 38 1 0 -0.458988 -2.528494 1.551558 39 1 0 0.709113 -1.558931 2.429329 40 1 0 -5.627087 -0.343122 -0.748495 41 1 0 -5.530138 1.084464 0.279687 42 1 0 -5.458236 -0.521332 1.009027 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5551235 0.3045558 0.2271427 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1418.4353963483 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65804016 A.U. after 8 cycles Convg = 0.7024D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000502134 0.008038721 -0.000581362 2 6 0.000003686 -0.000005423 -0.000008087 3 7 -0.000009671 0.000033395 -0.000004198 4 6 -0.000004866 -0.000011568 0.000010570 5 6 -0.000003193 -0.000013847 -0.000003385 6 6 -0.000616205 -0.009998415 0.000691800 7 6 0.003877551 -0.002246896 0.000309050 8 14 -0.000011873 -0.000059713 -0.000000295 9 6 -0.000010532 -0.000006443 -0.000008509 10 6 -0.000010040 0.000001053 -0.000009932 11 6 0.000024629 -0.000000232 0.000028256 12 14 -0.002812776 0.004175494 -0.000411002 13 6 0.000022090 0.000044607 0.000002944 14 6 -0.000027249 0.000014752 -0.000002485 15 6 0.000018697 -0.000009856 0.000010461 16 6 0.000012548 -0.000007992 0.000001569 17 1 -0.000009786 -0.000023426 -0.000018010 18 1 0.000001266 -0.000012081 -0.000001411 19 1 0.000001151 0.000010482 0.000001807 20 1 0.000005488 0.000022749 0.000003059 21 1 0.000099440 0.000040268 -0.000030919 22 1 -0.000012938 0.000004290 0.000009577 23 1 0.000018212 0.000020358 0.000017207 24 1 -0.000000030 -0.000017495 -0.000027771 25 1 -0.000000710 -0.000000314 0.000004858 26 1 -0.000001149 -0.000001834 -0.000002546 27 1 -0.000023329 -0.000021522 0.000008685 28 1 0.000001318 0.000006369 -0.000002013 29 1 0.000029391 0.000016650 0.000002250 30 1 0.000008366 -0.000008402 0.000013771 31 1 -0.000002313 0.000008714 -0.000000311 32 1 0.000007168 -0.000004694 0.000004752 33 1 0.000019579 0.000005487 0.000007372 34 1 -0.000000690 -0.000000107 -0.000004101 35 1 -0.000020065 -0.000007213 0.000019386 36 1 -0.000003541 -0.000032886 0.000011320 37 1 -0.000015610 0.000005997 -0.000011246 38 1 0.000004433 0.000025179 -0.000025700 39 1 -0.000056655 0.000018949 -0.000005595 40 1 -0.000006994 -0.000007739 0.000002965 41 1 0.000002057 0.000006585 -0.000001977 42 1 0.000005284 -0.000001999 -0.000000803 ------------------------------------------------------------------- Cartesian Forces: Max 0.009998415 RMS 0.001296429 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000000( 1) 3 N 2 0.000007( 2) 1 0.000031( 42) 4 C 3 -0.000007( 3) 2 0.000043( 43) 1 0.000075( 82) 0 5 C 4 0.000000( 4) 3 0.000016( 44) 2 0.000017( 83) 0 6 C 1 -0.000002( 5) 2 0.000038( 45) 3 0.000141( 84) 0 7 C 6 -0.000001( 6) 1 -0.000111( 46) 2 0.000096( 85) 0 8 Si 7 -0.000032( 7) 6 -0.000373( 47) 1 0.000148( 86) 0 9 C 8 0.000000( 8) 7 0.000025( 48) 6 -0.000012( 87) 0 10 C 8 0.000001( 9) 7 0.000131( 49) 6 0.000106( 88) 0 11 C 8 -0.000006( 10) 7 -0.000323( 50) 6 -0.000026( 89) 0 12 Si 7 -0.000036( 11) 6 -0.000131( 51) 1 -0.017605( 90) 0 13 C 12 -0.000005( 12) 7 0.000235( 52) 6 0.000081( 91) 0 14 C 12 -0.000025( 13) 7 -0.000243( 53) 6 0.000034( 92) 0 15 C 12 0.000012( 14) 7 -0.000031( 54) 6 -0.000281( 93) 0 16 C 3 0.000002( 15) 2 0.000030( 55) 1 0.000002( 94) 0 17 H 1 0.000017( 16) 2 0.000023( 56) 3 -0.000042( 95) 0 18 H 2 -0.000002( 17) 1 -0.000001( 57) 6 0.000021( 96) 0 19 H 4 0.000002( 18) 3 -0.000002( 58) 2 -0.000019( 97) 0 20 H 5 0.000003( 19) 4 -0.000010( 59) 3 -0.000041( 98) 0 21 H 7 -0.000008( 20) 6 0.000072( 60) 1 -0.000214( 99) 0 22 H 9 -0.000001( 21) 8 0.000022( 61) 7 -0.000025( 100) 0 23 H 9 0.000008( 22) 8 -0.000050( 62) 7 -0.000037( 101) 0 24 H 9 0.000002( 23) 8 0.000000( 63) 7 -0.000062( 102) 0 25 H 10 -0.000001( 24) 8 -0.000009( 64) 7 -0.000003( 103) 0 26 H 10 0.000001( 25) 8 0.000005( 65) 7 0.000003( 104) 0 27 H 10 -0.000029( 26) 8 0.000015( 66) 7 -0.000024( 105) 0 28 H 11 0.000000( 27) 8 0.000012( 67) 7 -0.000007( 106) 0 29 H 11 0.000029( 28) 8 -0.000011( 68) 7 -0.000032( 107) 0 30 H 11 0.000009( 29) 8 -0.000030( 69) 7 0.000011( 108) 0 31 H 13 0.000003( 30) 12 0.000004( 70) 7 -0.000016( 109) 0 32 H 13 -0.000009( 31) 12 -0.000006( 71) 7 0.000002( 110) 0 33 H 13 -0.000010( 32) 12 -0.000009( 72) 7 -0.000035( 111) 0 34 H 14 0.000001( 33) 12 -0.000002( 73) 7 -0.000007( 112) 0 35 H 14 -0.000001( 34) 12 -0.000024( 74) 7 -0.000051( 113) 0 36 H 14 0.000018( 35) 12 0.000021( 75) 7 0.000052( 114) 0 37 H 15 -0.000004( 36) 12 -0.000003( 76) 7 0.000038( 115) 0 38 H 15 -0.000027( 37) 12 0.000046( 77) 7 0.000019( 116) 0 39 H 15 0.000058( 38) 12 -0.000032( 78) 7 0.000013( 117) 0 40 H 16 0.000003( 39) 3 0.000004( 79) 2 -0.000020( 118) 0 41 H 16 -0.000003( 40) 3 -0.000002( 80) 2 -0.000012( 119) 0 42 H 16 0.000000( 41) 3 -0.000002( 81) 2 -0.000011( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.017604608 RMS 0.001608781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 25 out of a maximum of 130 on scan point 6 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 24 23 25 Trust test= 1.33D+00 RLast= 4.55D-02 DXMaxT set to 7.07D-02 Eigenvalues --- 0.00019 0.00171 0.00220 0.00323 0.00423 Eigenvalues --- 0.00460 0.00713 0.02013 0.03334 0.03622 Eigenvalues --- 0.04126 0.05418 0.07528 0.07624 0.07761 Eigenvalues --- 0.07815 0.07858 0.08026 0.08117 0.08178 Eigenvalues --- 0.08204 0.08536 0.08726 0.08923 0.09240 Eigenvalues --- 0.09460 0.10375 0.12216 0.12417 0.15667 Eigenvalues --- 0.16744 0.17327 0.17778 0.18323 0.18445 Eigenvalues --- 0.18643 0.19135 0.19543 0.19827 0.20002 Eigenvalues --- 0.20398 0.20531 0.20891 0.21768 0.22198 Eigenvalues --- 0.23037 0.24274 0.24406 0.26044 0.28271 Eigenvalues --- 0.29867 0.30033 0.30175 0.30354 0.31088 Eigenvalues --- 0.31284 0.31437 0.31690 0.31986 0.32335 Eigenvalues --- 0.32491 0.32646 0.32847 0.33423 0.33633 Eigenvalues --- 0.33733 0.34037 0.34113 0.34373 0.34987 Eigenvalues --- 0.35116 0.35167 0.35808 0.36400 0.37363 Eigenvalues --- 0.37642 0.38300 0.38320 0.38350 0.38398 Eigenvalues --- 0.38423 0.38481 0.38512 0.38523 0.38563 Eigenvalues --- 0.38614 0.38753 0.38875 0.39067 0.39189 Eigenvalues --- 0.39293 0.39484 0.39506 0.39752 0.40303 Eigenvalues --- 0.40704 0.40926 0.41156 0.41247 0.41318 Eigenvalues --- 0.41621 0.43705 0.44605 0.44758 0.47259 Eigenvalues --- 0.48156 0.48552 0.49279 0.51830 0.56218 Eigenvalues --- 0.57930 0.59889 0.61785 0.73985 0.81011 Eigenvalues --- 0.83786 2.07163 3.46297 24.159481000.00000 RFO step: Lambda=-2.45490477D-06. Quartic linear search produced a step of 0.20800. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.58375 0.00000 -0.00004 -0.00001 -0.00005 2.58370 r2 2.53137 0.00001 0.00005 0.00000 0.00005 2.53142 r3 2.54440 -0.00001 -0.00006 0.00002 -0.00005 2.54435 r4 2.57225 0.00000 0.00005 0.00000 0.00004 2.57229 r5 2.64614 0.00000 0.00005 -0.00003 0.00002 2.64616 r6 2.89187 0.00000 0.00005 0.00001 0.00006 2.89193 r7 3.66416 -0.00003 -0.00003 0.00006 0.00003 3.66420 r8 3.59251 0.00000 -0.00003 -0.00010 -0.00013 3.59239 r9 3.55935 0.00000 0.00000 -0.00005 -0.00005 3.55930 r10 3.55660 -0.00001 0.00001 0.00003 0.00004 3.55664 r11 3.70280 -0.00004 -0.00012 0.00020 0.00008 3.70288 r12 3.55218 -0.00001 0.00001 0.00002 0.00004 3.55222 r13 3.57051 -0.00003 0.00005 -0.00020 -0.00015 3.57036 r14 3.56537 0.00001 -0.00004 0.00018 0.00014 3.56551 r15 2.82598 0.00000 0.00000 0.00000 0.00000 2.82598 r16 2.00878 0.00002 -0.00001 -0.00002 -0.00003 2.00875 r17 2.01969 0.00000 0.00001 0.00000 0.00001 2.01970 r18 2.02094 0.00000 -0.00001 0.00001 -0.00001 2.02094 r19 2.01161 0.00000 -0.00003 0.00002 0.00000 2.01161 r20 2.08017 -0.00001 -0.00001 -0.00004 -0.00005 2.08012 r21 2.05477 0.00000 0.00001 0.00001 0.00002 2.05479 r22 2.05495 0.00001 -0.00002 -0.00007 -0.00009 2.05486 r23 2.05620 0.00000 0.00001 0.00004 0.00004 2.05624 r24 2.05604 0.00000 0.00000 0.00001 0.00001 2.05605 r25 2.05727 0.00000 0.00000 0.00000 0.00001 2.05728 r26 2.04480 -0.00003 -0.00001 -0.00007 -0.00008 2.04472 r27 2.05613 0.00000 -0.00001 -0.00001 -0.00002 2.05611 r28 2.05507 0.00003 0.00001 0.00003 0.00004 2.05512 r29 2.05692 0.00001 0.00001 0.00000 0.00001 2.05693 r30 2.05850 0.00000 -0.00001 0.00002 0.00002 2.05852 r31 2.05116 -0.00001 -0.00001 -0.00002 -0.00003 2.05113 r32 2.04993 -0.00001 0.00002 -0.00003 -0.00002 2.04991 r33 2.05719 0.00000 0.00000 -0.00003 -0.00003 2.05716 r34 2.05766 0.00000 0.00001 0.00002 0.00003 2.05770 r35 2.05201 0.00002 -0.00003 0.00007 0.00004 2.05205 r36 2.05650 0.00000 -0.00001 0.00000 -0.00001 2.05648 r37 2.05038 -0.00003 0.00003 -0.00012 -0.00010 2.05029 r38 2.05716 0.00006 0.00002 0.00011 0.00012 2.05729 r39 2.03910 0.00000 -0.00002 -0.00001 -0.00003 2.03907 r40 2.03652 0.00000 0.00001 -0.00001 0.00001 2.03652 r41 2.03970 0.00000 0.00000 0.00002 0.00002 2.03973 a1 2.12166 0.00003 0.00000 0.00000 0.00000 2.12166 a2 2.08140 0.00004 -0.00001 0.00000 -0.00001 2.08139 a3 2.11878 0.00002 0.00001 0.00002 0.00003 2.11881 a4 2.11691 0.00004 0.00002 -0.00003 0.00000 2.11690 a5 2.15276 -0.00011 -0.00006 -0.00013 -0.00019 2.15257 a6 2.04948 -0.00037 0.00016 -0.00057 -0.00041 2.04908 a7 1.93360 0.00003 0.00025 0.00070 0.00095 1.93455 a8 1.91063 0.00013 0.00001 0.00032 0.00033 1.91096 a9 1.91647 -0.00032 -0.00030 -0.00083 -0.00113 1.91534 a10 1.95640 -0.00013 0.00000 -0.00039 -0.00039 1.95602 a11 1.99112 0.00023 -0.00012 0.00080 0.00068 1.99180 a12 1.90733 -0.00024 0.00010 -0.00096 -0.00086 1.90647 a13 1.90713 -0.00003 -0.00020 0.00035 0.00015 1.90728 a14 2.11424 0.00003 -0.00019 0.00010 -0.00009 2.11415 a15 2.05176 0.00002 0.00001 0.00004 0.00006 2.05181 a16 2.11982 0.00000 0.00003 -0.00001 0.00002 2.11984 a17 2.03699 0.00000 0.00004 -0.00002 0.00002 2.03701 a18 2.05603 -0.00001 -0.00004 -0.00003 -0.00007 2.05596 a19 1.80228 0.00007 0.00005 0.00030 0.00035 1.80262 a20 1.89351 0.00002 -0.00012 -0.00015 -0.00027 1.89324 a21 1.98854 -0.00005 0.00016 0.00051 0.00067 1.98921 a22 1.96956 0.00000 -0.00002 -0.00036 -0.00038 1.96918 a23 1.89128 -0.00001 -0.00001 -0.00019 -0.00020 1.89108 a24 1.96070 0.00001 -0.00002 -0.00013 -0.00015 1.96055 a25 1.98783 0.00002 0.00003 0.00033 0.00035 1.98819 a26 1.92778 0.00001 0.00014 0.00024 0.00038 1.92816 a27 1.95340 -0.00001 -0.00002 -0.00011 -0.00012 1.95327 a28 1.96124 -0.00003 -0.00012 -0.00016 -0.00028 1.96096 a29 1.87153 0.00000 0.00001 -0.00022 -0.00022 1.87132 a30 1.98414 -0.00001 0.00004 0.00000 0.00003 1.98417 a31 1.97541 -0.00001 -0.00005 0.00020 0.00016 1.97557 a32 1.90059 0.00000 -0.00005 0.00040 0.00034 1.90094 a33 1.92983 -0.00002 0.00002 -0.00059 -0.00057 1.92926 a34 2.02505 0.00002 0.00012 0.00011 0.00022 2.02527 a35 1.90540 0.00000 0.00012 -0.00027 -0.00015 1.90526 a36 2.00655 0.00005 -0.00020 0.00091 0.00072 2.00726 a37 1.93099 -0.00003 0.00003 -0.00046 -0.00043 1.93056 a38 1.90198 0.00000 -0.00002 0.00000 -0.00003 1.90195 a39 1.89905 0.00000 0.00002 -0.00002 0.00000 1.89905 a40 1.90281 0.00000 0.00001 0.00002 0.00003 1.90284 d1 -0.00505 0.00007 0.00008 -0.00014 -0.00006 -0.00511 d2 0.00957 0.00002 -0.00014 0.00011 -0.00003 0.00954 d3 -0.01782 0.00014 0.00020 -0.00019 0.00001 -0.01781 d4 3.05758 0.00010 0.00037 -0.00034 0.00003 3.05762 d6 5.38331 -0.00001 0.00029 -0.00029 0.00000 5.38332 d7 3.36881 0.00011 0.00026 -0.00016 0.00010 3.36891 d8 1.22271 -0.00003 0.00030 -0.00024 0.00006 1.22277 d10 3.52279 0.00008 -0.00065 0.00040 -0.00025 3.52254 d11 1.45814 0.00003 -0.00034 0.00007 -0.00027 1.45786 d12 5.60157 -0.00028 -0.00053 -0.00068 -0.00121 5.60037 d13 3.13259 0.00000 -0.00035 -0.00072 -0.00107 3.13152 d14 3.13716 -0.00004 0.00000 -0.00025 -0.00025 3.13692 d15 3.13198 0.00002 0.00013 0.00015 0.00029 3.13227 d16 3.15866 -0.00002 -0.00016 -0.00006 -0.00022 3.15844 d17 3.16181 -0.00004 -0.00017 0.00003 -0.00014 3.16167 d18 4.51813 -0.00021 -0.00026 -0.00009 -0.00035 4.51778 d19 3.76147 -0.00002 -0.00092 -0.00566 -0.00658 3.75489 d20 1.70057 -0.00004 -0.00089 -0.00582 -0.00672 1.69385 d21 5.82363 -0.00006 -0.00103 -0.00602 -0.00706 5.81657 d22 2.76709 0.00000 -0.00004 0.00227 0.00223 2.76932 d23 0.71082 0.00000 -0.00003 0.00253 0.00250 0.71332 d24 4.84518 -0.00002 -0.00003 0.00231 0.00228 4.84746 d25 3.14143 -0.00001 -0.00065 -0.00162 -0.00227 3.13916 d26 1.05756 -0.00003 -0.00076 -0.00177 -0.00252 1.05503 d27 5.23040 0.00001 -0.00062 -0.00156 -0.00218 5.22822 d28 3.09174 -0.00002 0.00059 -0.00182 -0.00123 3.09051 d29 1.03254 0.00000 0.00056 -0.00163 -0.00107 1.03147 d30 5.14821 -0.00004 0.00057 -0.00190 -0.00132 5.14689 d31 3.08021 -0.00001 -0.00246 0.00053 -0.00193 3.07828 d32 1.03655 -0.00005 -0.00237 0.00044 -0.00193 1.03462 d33 5.18366 0.00005 -0.00244 0.00106 -0.00137 5.18229 d34 3.21999 0.00004 0.00103 0.00511 0.00615 3.22613 d35 1.11794 0.00002 0.00106 0.00474 0.00580 1.12374 d36 5.27059 0.00001 0.00117 0.00445 0.00562 5.27621 d37 2.21368 -0.00002 0.00453 0.00759 0.01212 2.22580 d38 6.41261 -0.00001 0.00460 0.00781 0.01241 6.42502 d39 4.32222 -0.00001 0.00444 0.00765 0.01209 4.33431 d5 6.47148 0.00015 0.00021 0.00054 0.00075 6.47222 d9 2.61799 -0.01760 0.00000 0.00000 0.00000 2.61799 Item Value Threshold Converged? Maximum Force 0.000373 0.002500 YES RMS Force 0.000074 0.001667 YES Maximum Displacement 0.012408 0.010000 NO RMS Displacement 0.002491 0.006667 YES Predicted change in Energy=-1.141181D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.367235( 1) 3 3 N 2 1.339567( 2) 1 121.562( 42) 4 4 C 3 1.346411( 3) 2 119.255( 43) 1 -0.293( 82) 0 5 5 C 4 1.361200( 4) 3 121.399( 44) 2 0.547( 83) 0 6 6 C 1 1.400290( 5) 2 121.290( 45) 3 -1.020( 84) 0 7 7 C 6 1.530343( 6) 1 123.333( 46) 2 175.188( 85) 0 8 8 Si 7 1.939010( 7) 6 117.403( 47) 1 370.831( 86) 0 9 9 C 8 1.901009( 8) 7 110.842( 48) 6 308.441( 87) 0 10 10 C 8 1.883502( 9) 7 109.490( 49) 6 193.024( 88) 0 11 11 C 8 1.882094( 10) 7 109.741( 50) 6 70.060( 89) 0 12 12 Si 7 1.959480( 11) 6 112.072( 51) 1 150.000( 90) 0 13 13 C 12 1.879751( 12) 7 114.122( 52) 6 201.827( 91) 0 14 14 C 12 1.889353( 13) 7 109.233( 53) 6 83.529( 92) 0 15 15 C 12 1.886787( 14) 7 109.279( 54) 6 320.877( 93) 0 16 16 C 3 1.495446( 15) 2 121.132( 55) 1 179.423( 94) 0 17 17 H 1 1.062983( 16) 2 117.560( 56) 3 179.732( 95) 0 18 18 H 2 1.068777( 17) 1 121.458( 57) 6 179.466( 96) 0 19 19 H 4 1.069434( 18) 3 116.712( 58) 2 180.965( 97) 0 20 20 H 5 1.064497( 19) 4 117.798( 59) 3 181.150( 98) 0 21 21 H 7 1.100751( 20) 6 103.283( 60) 1 258.850( 99) 0 22 22 H 9 1.087347( 21) 8 108.475( 61) 7 215.139(100) 0 23 23 H 9 1.087386( 22) 8 113.973( 62) 7 97.050(101) 0 24 24 H 9 1.088115( 23) 8 112.826( 63) 7 333.265(102) 0 25 25 H 10 1.088015( 24) 8 108.351( 64) 7 158.670(103) 0 26 26 H 10 1.088666( 25) 8 112.331( 65) 7 40.870(104) 0 27 27 H 10 1.082018( 26) 8 113.915( 66) 7 277.739(105) 0 28 28 H 11 1.088046( 27) 8 110.475( 67) 7 179.861(106) 0 29 29 H 11 1.087522( 28) 8 111.914( 68) 7 60.449(107) 0 30 30 H 11 1.088480( 29) 8 112.355( 69) 7 299.555(108) 0 31 31 H 13 1.089321( 30) 12 107.219( 70) 7 177.073(109) 0 32 32 H 13 1.085413( 31) 12 113.685( 71) 7 59.099(110) 0 33 33 H 13 1.084768( 32) 12 113.192( 72) 7 294.895(111) 0 34 34 H 14 1.088605( 33) 12 108.916( 73) 7 176.372(112) 0 35 35 H 14 1.088885( 34) 12 110.538( 74) 7 59.279(113) 0 36 36 H 14 1.085896( 35) 12 116.040( 75) 7 296.923(114) 0 37 37 H 15 1.088245( 36) 12 109.163( 76) 7 184.844(115) 0 38 38 H 15 1.084964( 37) 12 115.008( 77) 7 64.385(116) 0 39 39 H 15 1.088669( 38) 12 110.613( 78) 7 302.304(117) 0 40 40 H 16 1.079030( 39) 3 108.974( 79) 2 127.529(118) 0 41 41 H 16 1.077683( 40) 3 108.807( 80) 2 368.126(119) 0 42 42 H 16 1.079377( 41) 3 109.025( 81) 2 248.338(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.367235 3 7 0 1.141408 0.000000 2.068398 4 6 0 2.316907 -0.006005 1.411901 5 6 0 2.369583 -0.000983 0.051730 6 6 0 1.196432 0.021310 -0.727260 7 6 0 1.255243 -0.084905 -2.252780 8 14 0 -0.416624 0.067216 -3.223078 9 6 0 -1.718361 -1.125794 -2.518774 10 6 0 -0.161216 -0.485148 -5.005560 11 6 0 -1.049113 1.837199 -3.126154 12 14 0 2.796356 0.868315 -2.998369 13 6 0 2.606737 1.338176 -4.808546 14 6 0 4.319668 -0.245833 -2.909788 15 6 0 3.049578 2.480371 -2.051207 16 6 0 1.130206 0.012893 3.563746 17 1 0 -0.942350 -0.004406 -0.491823 18 1 0 -0.911659 -0.007737 1.925001 19 1 0 3.202301 -0.021855 2.011497 20 1 0 3.329389 -0.025097 -0.407990 21 1 0 1.536024 -1.135624 -2.422501 22 1 0 -2.331533 -1.490281 -3.339439 23 1 0 -2.402301 -0.665093 -1.809980 24 1 0 -1.276969 -1.999520 -2.043621 25 1 0 -1.128823 -0.757874 -5.421655 26 1 0 0.473446 -1.366663 -5.078550 27 1 0 0.256251 0.280229 -5.646404 28 1 0 -1.986592 1.936656 -3.669372 29 1 0 -0.347077 2.543583 -3.563045 30 1 0 -1.234839 2.154953 -2.101788 31 1 0 3.494885 1.902666 -5.089909 32 1 0 1.750907 1.975851 -5.006150 33 1 0 2.552965 0.479616 -5.469382 34 1 0 5.157290 0.263311 -3.383310 35 1 0 4.153156 -1.165709 -3.468154 36 1 0 4.646006 -0.528818 -1.913498 37 1 0 3.850528 3.048348 -2.520416 38 1 0 3.311653 2.361398 -1.005114 39 1 0 2.153399 3.096767 -2.097223 40 1 0 1.744879 -0.796504 3.926182 41 1 0 0.116987 -0.123049 3.904782 42 1 0 1.509230 0.962269 3.910274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367235 0.000000 3 N 2.362431 1.339567 0.000000 4 C 2.713219 2.317345 1.346411 0.000000 5 C 2.370147 2.710254 2.361220 1.361200 0.000000 6 C 1.400290 2.412222 2.796280 2.414999 1.408405 7 C 2.580283 3.832408 4.323510 3.816181 2.561164 8 Si 3.250589 4.609671 5.516493 5.381504 4.300229 9 C 3.250292 4.395593 5.521578 5.743476 4.958223 10 C 5.031599 6.393268 7.209235 6.895975 5.675874 11 C 3.774755 4.966537 5.929338 5.943184 5.016507 12 Si 4.190918 5.256622 5.400458 4.521591 3.200143 13 C 5.630977 6.835647 7.157531 6.370619 5.046967 14 C 5.214100 6.083823 5.911354 4.769231 3.554346 15 C 4.433917 5.209406 5.173441 4.325735 3.322929 16 C 3.738692 2.470262 1.495446 2.457449 3.724312 17 H 1.062983 2.084260 3.301029 3.774510 3.356242 18 H 2.129979 1.068777 2.058083 3.269084 3.778324 19 H 3.781710 3.266540 2.061794 1.069434 2.129446 20 H 3.354388 3.773180 3.304602 2.082664 1.064497 21 H 3.085048 4.243950 4.649036 4.072892 2.846761 22 H 4.336916 5.459832 6.597496 6.810749 5.984858 23 H 3.080492 4.038329 5.295473 5.752029 5.165064 24 H 3.131312 4.154837 5.172555 5.369421 4.656392 25 H 5.589540 6.923702 7.863155 7.689984 6.539853 26 H 5.280491 6.606063 7.307038 6.883000 5.637392 27 H 5.659159 7.023912 7.770470 7.358526 6.083912 28 H 4.600160 5.750182 6.815939 6.936380 6.047917 29 H 4.391533 5.558591 6.355985 6.192519 5.188608 30 H 3.253638 4.266470 5.261256 5.443404 4.719911 31 H 6.460769 7.584792 7.771766 6.877804 5.597020 32 H 5.659611 6.898529 7.370529 6.740881 5.465600 33 H 6.054898 7.313480 7.683791 6.902434 5.545023 34 H 6.173634 7.016740 6.776264 5.579816 4.431779 35 H 5.534950 6.479859 6.409595 5.341504 4.114281 36 H 5.052375 5.712113 5.330793 4.093448 3.053332 37 H 5.520099 6.263611 6.139134 5.210008 4.255297 38 H 4.189689 4.708639 4.442143 3.526482 2.754135 39 H 4.315720 5.121480 5.288335 4.686990 3.776346 40 H 4.369660 3.198005 2.109493 2.696983 4.004309 41 H 3.908471 2.543220 2.106392 3.326831 4.464874 42 H 4.300462 3.109788 2.110394 2.798529 4.068958 6 7 8 9 10 6 C 0.000000 7 C 1.530343 0.000000 8 Si 2.972064 1.939010 0.000000 9 C 3.608516 3.161727 1.901009 0.000000 10 C 4.517030 3.121594 1.883502 3.003203 0.000000 11 C 3.754280 3.125271 1.882094 3.097763 3.116701 12 Si 2.904326 1.959480 3.318960 4.958744 3.822030 13 C 4.514420 3.222365 3.642768 5.479113 3.320375 14 C 3.819607 3.138194 4.756955 6.114329 4.952561 15 C 3.351711 3.137023 4.383053 5.996356 5.275577 16 C 4.291526 5.818692 6.961079 6.812341 8.680370 17 H 2.151855 2.817244 2.782315 2.442997 4.605986 18 H 3.388123 4.706938 5.172368 4.652736 6.987400 19 H 3.395020 4.688184 6.364380 6.779007 7.795318 20 H 2.157219 2.776492 4.686775 5.580925 5.790822 21 H 2.080303 1.100751 2.429112 3.255823 3.158471 22 H 4.642728 4.002608 2.471076 1.087347 2.914880 23 H 3.820251 3.729654 2.544806 1.087386 3.907246 24 H 3.454602 3.181445 2.530358 1.088115 3.508748 25 H 5.296346 4.022242 2.453924 2.984902 1.088015 26 H 4.624165 3.199857 2.508189 3.378533 1.088666 27 H 5.014874 3.556402 2.524014 3.957028 1.082018 28 H 4.738799 4.074670 2.481689 3.282442 3.313990 29 H 4.097067 3.345620 2.500561 4.054041 3.359852 30 H 3.514661 3.352651 2.507073 3.342300 4.068746 31 H 5.277792 4.125014 4.706786 6.554406 4.367591 32 H 4.736726 3.474686 3.394175 5.276652 3.116526 33 H 4.953579 3.514156 3.746253 5.433935 2.917650 34 H 4.775098 4.077416 5.579663 7.067645 5.610561 35 H 4.202824 3.323127 4.739521 5.947909 4.630398 36 H 3.689087 3.436488 5.263125 6.420896 5.715955 37 H 4.407107 4.077304 5.252568 6.959597 5.895391 38 H 3.166603 3.430728 4.907411 6.304975 6.013918 39 H 3.500146 3.309671 4.129255 5.744410 5.161975 40 H 4.756484 6.239046 7.518646 7.323928 9.138171 41 H 4.758346 6.262000 7.150338 6.755447 8.922035 42 H 4.742359 6.256541 7.442765 7.490661 9.185722 11 12 13 14 15 11 C 0.000000 12 Si 3.967706 0.000000 13 C 4.055207 1.879751 0.000000 14 C 5.762781 1.889353 3.008073 0.000000 15 C 4.285843 1.886787 3.017223 3.127696 0.000000 16 C 7.268583 6.824160 8.604173 7.221236 6.426518 17 H 3.215993 4.585012 5.747403 5.796006 4.953916 18 H 5.379298 6.225465 7.715649 7.127318 6.139406 19 H 6.922865 5.104503 6.979783 5.051507 4.773890 20 H 5.479767 2.791482 4.663221 2.699698 3.009289 21 H 4.001967 2.436356 3.599906 2.962744 3.937528 22 H 3.572425 5.654604 5.877496 6.780246 6.810432 23 H 3.134470 5.548842 6.172111 6.824239 6.298820 24 H 3.993021 5.072277 5.819639 5.928576 6.228041 25 H 3.465557 4.891200 4.327093 6.021438 6.269385 26 H 4.049046 3.836429 3.455429 4.555570 5.531811 27 H 3.237251 3.716190 2.710358 4.927187 5.056555 28 H 1.088046 4.946533 4.770174 6.716334 5.317621 29 H 1.087522 3.606460 3.424806 5.475957 3.718457 30 H 1.088480 4.325486 4.769840 6.104850 4.297056 31 H 4.950609 2.435645 1.089321 3.170055 3.125020 32 H 3.375458 2.520076 1.085413 3.991134 3.266921 33 H 4.506519 2.513211 1.084768 3.193593 3.991687 34 H 6.408017 2.467431 3.113190 1.088605 3.336510 35 H 6.016479 2.489750 3.233806 1.088885 4.064422 36 H 6.285137 2.559322 4.003197 1.085896 3.409218 37 H 5.083334 2.468251 3.115645 3.350125 1.088245 38 H 4.877486 2.543206 4.001248 3.382534 1.084964 39 H 3.591836 2.488264 3.263346 4.065214 1.088669 40 H 8.029834 7.199072 9.033003 7.325522 6.940413 41 H 7.391645 7.470965 9.179113 8.007245 7.131037 42 H 7.538033 7.028148 8.795661 7.474712 6.341653 16 17 18 19 20 16 C 0.000000 17 H 4.554496 0.000000 18 H 2.618230 2.417021 0.000000 19 H 2.589258 4.842008 4.114893 0.000000 20 H 4.540104 4.272612 4.840417 2.422825 0.000000 21 H 6.108922 3.339088 5.115081 4.865932 2.916793 22 H 7.867474 3.499510 5.650514 7.836588 6.541116 23 H 6.466468 2.074971 4.074827 6.813883 5.935272 24 H 6.425486 2.549613 4.455403 6.357594 5.271828 25 H 9.297028 4.990564 7.388046 8.634356 6.749034 26 H 8.776320 4.989818 7.267387 7.715175 5.636518 27 H 9.255385 5.299752 7.666363 8.210598 6.080985 28 H 8.107607 3.867167 6.019398 7.939310 6.537946 29 H 7.705707 4.034725 6.078374 7.089082 5.483511 30 H 6.502318 2.709312 4.582215 6.430071 5.334206 31 H 9.167808 6.668461 8.501543 7.363379 5.065967 32 H 8.813716 5.617313 7.685358 7.439405 5.257230 33 H 9.156390 6.101442 8.180344 7.525733 5.145411 34 H 8.033785 6.755588 8.067451 5.745193 3.503844 35 H 7.744350 6.014262 7.488616 5.677949 3.368114 36 H 6.531041 5.790155 6.774455 4.212705 2.062466 37 H 7.323331 6.033754 7.195819 5.512221 3.765633 38 H 5.581099 4.894593 5.659923 3.846010 2.460128 39 H 6.527157 4.666717 5.933869 5.263799 3.739317 40 H 1.079030 5.231385 3.418198 2.527880 4.678760 41 H 1.077683 4.523981 2.234042 3.621316 5.378581 42 H 1.079377 5.130610 3.277640 2.727699 4.789079 21 22 23 24 25 21 H 0.000000 22 H 3.990558 0.000000 23 H 4.013351 1.739307 0.000000 24 H 2.966950 1.746590 1.761152 0.000000 25 H 4.029768 2.513674 3.830738 3.602048 0.000000 26 H 2.870026 3.302680 4.409725 3.560232 1.748031 27 H 3.746467 3.892740 4.762320 4.530792 1.745451 28 H 4.837604 3.460021 3.224788 4.317420 3.326674 29 H 4.287596 4.501125 4.194376 4.879871 3.868485 30 H 4.313750 4.002780 3.066069 4.155094 4.417841 31 H 4.492595 6.965873 7.219981 6.875865 5.344830 32 H 4.050024 5.608771 5.868495 5.809319 3.992335 33 H 3.595365 5.681151 6.265480 5.705291 3.884484 34 H 3.999218 7.691520 7.777192 6.950889 6.686769 35 H 2.818453 6.494082 6.780426 5.675455 5.646396 36 H 3.209250 7.186360 7.050385 6.104222 6.760790 37 H 4.782483 7.712836 7.307000 7.211070 6.906407 38 H 4.170253 7.220115 6.515883 6.414948 6.996679 39 H 4.289533 6.534426 5.915108 6.143488 6.056656 40 H 6.361163 8.359888 7.079544 6.798336 9.779659 41 H 6.563039 7.768096 6.268902 6.391225 9.430667 42 H 6.671275 8.562990 7.118264 7.209990 9.849016 26 27 28 29 30 26 H 0.000000 27 H 1.755531 0.000000 28 H 4.353101 3.418004 0.000000 29 H 4.273177 3.134831 1.751477 0.000000 30 H 4.917431 4.278113 1.752172 1.753404 0.000000 31 H 4.451712 3.664797 5.662655 4.183630 5.600251 32 H 3.579043 2.349267 3.969560 2.608910 4.169182 33 H 2.808184 2.312139 5.096133 4.037862 5.338062 34 H 5.241092 5.398339 7.342816 5.960705 6.788219 35 H 4.021694 4.692694 6.881981 5.832662 6.474893 36 H 5.303753 5.818857 7.290611 6.090282 6.467026 37 H 6.118910 5.509366 6.052101 4.354510 5.180190 38 H 6.208602 5.933660 5.945592 4.467942 4.681442 39 H 5.624301 4.912102 4.577885 2.950767 3.516702 40 H 9.111906 9.747296 8.893059 8.462919 7.343449 41 H 9.076006 9.560711 8.126207 7.943218 6.564724 42 H 9.343218 9.662569 8.403644 7.861102 6.715452 31 32 33 34 35 31 H 0.000000 32 H 1.747521 0.000000 33 H 1.748224 1.759716 0.000000 34 H 2.891981 4.143651 3.343799 0.000000 35 H 3.532469 4.243304 3.045097 1.748595 0.000000 36 H 4.162545 4.921327 4.247596 1.746204 1.750854 37 H 2.835729 3.426008 4.120492 3.195097 4.329904 38 H 4.114555 4.311944 4.903713 3.669354 4.383513 39 H 3.490219 3.143296 4.287259 4.325026 4.903793 40 H 9.572771 9.352676 9.516202 8.136119 7.785392 41 H 9.819276 9.299451 9.704233 8.869623 8.469828 42 H 9.264473 8.977102 9.449882 8.184940 8.121566 36 37 38 39 40 36 H 0.000000 37 H 3.714466 0.000000 38 H 3.310440 1.748836 0.000000 39 H 4.403603 1.749767 1.753574 0.000000 40 H 6.526106 7.795850 6.061750 7.183722 0.000000 41 H 7.384378 8.079620 6.362817 7.109026 1.761827 42 H 6.780783 7.154522 5.419163 6.407890 1.774561 41 42 41 H 0.000000 42 H 1.765301 0.000000 Interatomic angles: C1-C2-N3=121.5622 C2-N3-C4=119.2548 N3-C4-C5=121.3987 C2-C1-C6=121.2896 C1-C6-C7=123.3331 C6-C7-Si8=117.4034 C7-Si8-C9=110.8418 C7-Si8-C10=109.49 C9-Si8-C10=105.0363 C7-Si8-C11=109.7408 C9-Si8-C11=109.937 C10-Si8-C11=111.7219 C6-C7-Si12=112.0716 Si8-C7-Si12=116.7156 C7-Si12-C13=114.1219 C7-Si12-C14=109.233 C13-Si12-C14=105.8953 C7-Si12-C15=109.2794 C13-Si12-C15=106.4627 C14-Si12-C15=111.8446 C2-N3-C16=121.1318 C4-N3-C16=119.6128 C2-C1-H17=117.5603 C6-C1-H17=121.1457 C1-C2-H18=121.458 N3-C2-H18=116.9781 N3-C4-H19=116.712 C5-C4-H19=121.8879 C4-C5-H20=117.7976 C6-C7-H21=103.2826 Si8-C7-H21=102.5722 Si12-C7-H21=101.8334 Si8-C9-H22=108.4749 Si8-C9-H23=113.9733 H22-C9-H23=106.2181 Si8-C9-H24=112.8258 H22-C9-H24=106.808 H23-C9-H24=108.1017 Si8-C10-H25=108.3511 Si8-C10-H26=112.3315 H25-C10-H26=106.8489 Si8-C10-H27=113.9147 H25-C10-H27=107.0934 H26-C10-H27=107.9467 Si8-C11-H28=110.4753 Si8-C11-H29=111.9143 H28-C11-H29=107.2333 Si8-C11-H30=112.3548 H28-C11-H30=107.2266 H29-C11-H30=107.3735 Si12-C13-H31=107.2185 Si12-C13-H32=113.6847 H31-C13-H32=106.942 Si12-C13-H33=113.1919 H31-C13-H33=107.0501 H32-C13-H33=108.3603 Si12-C14-H34=108.9157 Si12-C14-H35=110.5383 H34-C14-H35=106.8413 Si12-C14-H36=116.0396 H34-C14-H36=106.842 H35-C14-H36=107.2342 Si12-C15-H37=109.1632 Si12-C15-H38=115.0078 H37-C15-H38=107.1674 Si12-C15-H39=110.613 H37-C15-H39=106.9859 H38-C15-H39=107.5587 N3-C16-H40=108.9737 N3-C16-H41=108.8073 H40-C16-H41=109.5521 N3-C16-H42=109.0247 H40-C16-H42=110.6037 H41-C16-H42=109.8464 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.629072 1.208567 0.075331 2 6 0 -2.991086 1.195875 0.194036 3 7 0 -3.701100 0.076032 0.003581 4 6 0 -3.059505 -1.063137 -0.318089 5 6 0 -1.704626 -1.102996 -0.442901 6 6 0 -0.914827 0.043621 -0.230554 7 6 0 0.595060 0.023811 -0.479149 8 14 0 1.591734 1.630062 -0.047458 9 6 0 0.799798 3.155979 -0.858784 10 6 0 3.316921 1.519131 -0.795124 11 6 0 1.655080 1.856290 1.819916 12 14 0 1.404907 -1.682403 0.042907 13 6 0 3.250837 -1.584121 0.384008 14 6 0 1.204647 -2.923701 -1.367316 15 6 0 0.598619 -2.293213 1.635632 16 6 0 -5.189506 0.070237 0.148403 17 1 0 -1.129991 2.133275 0.235849 18 1 0 -3.538183 2.081636 0.435688 19 1 0 -3.667130 -1.928829 -0.476390 20 1 0 -1.258448 -2.029617 -0.717588 21 1 0 0.670167 -0.017088 -1.576573 22 1 0 1.591911 3.841960 -1.149149 23 1 0 0.140577 3.715057 -0.199036 24 1 0 0.246223 2.913454 -1.763622 25 1 0 3.717547 2.526863 -0.883165 26 1 0 3.306767 1.094893 -1.797677 27 1 0 4.017482 0.949321 -0.199058 28 1 0 2.214319 2.753850 2.075811 29 1 0 2.144475 1.020011 2.313712 30 1 0 0.664061 1.957960 2.258473 31 1 0 3.571112 -2.572130 0.712464 32 1 0 3.511637 -0.887942 1.174855 33 1 0 3.835229 -1.336456 -0.495691 34 1 0 1.712057 -3.848453 -1.098190 35 1 0 1.682781 -2.553516 -2.272866 36 1 0 0.184322 -3.188939 -1.627618 37 1 0 1.107206 -3.195193 1.970368 38 1 0 -0.456444 -2.532351 1.553156 39 1 0 0.706972 -1.554398 2.427851 40 1 0 -5.626966 -0.354428 -0.741875 41 1 0 -5.530794 1.085308 0.269038 42 1 0 -5.456199 -0.511762 1.017429 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5550660 0.3046055 0.2271765 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1418.4615128143 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -1133.65804117 A.U. after 8 cycles Convg = 0.7937D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000485605 0.008025600 -0.000558564 2 6 -0.000000469 -0.000031951 0.000003960 3 7 0.000014518 0.000033393 -0.000003486 4 6 -0.000003762 0.000011865 0.000007611 5 6 -0.000008722 0.000044168 0.000001361 6 6 -0.000602922 -0.010046434 0.000680856 7 6 0.003859826 -0.002228613 0.000309180 8 14 0.000018590 -0.000007138 -0.000039088 9 6 -0.000000258 -0.000007796 -0.000001705 10 6 0.000008067 -0.000004595 0.000007939 11 6 0.000003552 -0.000002811 0.000007126 12 14 -0.002836189 0.004237173 -0.000410209 13 6 -0.000007960 -0.000013048 -0.000004699 14 6 0.000007916 0.000001192 -0.000003434 15 6 -0.000025411 -0.000009547 0.000005714 16 6 -0.000005960 -0.000013709 0.000000447 17 1 0.000014744 -0.000013443 0.000009860 18 1 0.000000213 0.000001941 0.000002091 19 1 -0.000000913 -0.000002334 0.000000009 20 1 -0.000010875 0.000019679 0.000002749 21 1 0.000063419 0.000030550 -0.000006239 22 1 -0.000005732 0.000006668 0.000001574 23 1 -0.000000244 0.000004803 0.000001577 24 1 -0.000003880 -0.000006078 -0.000008713 25 1 0.000004534 0.000000757 -0.000002720 26 1 0.000006634 0.000001575 -0.000002459 27 1 0.000018792 0.000012402 -0.000005068 28 1 0.000000184 0.000005053 0.000000023 29 1 0.000012363 0.000006004 0.000000874 30 1 0.000005893 -0.000001268 0.000009973 31 1 -0.000005823 -0.000001483 -0.000002028 32 1 -0.000003720 -0.000003264 0.000002123 33 1 -0.000016003 -0.000019466 -0.000013320 34 1 0.000002506 -0.000004053 -0.000001268 35 1 0.000004828 -0.000002438 0.000002252 36 1 -0.000002643 -0.000006365 -0.000014670 37 1 -0.000003582 -0.000007045 -0.000001737 38 1 0.000005959 -0.000020900 0.000021053 39 1 -0.000021277 0.000009399 0.000001435 40 1 -0.000006484 -0.000003991 -0.000001299 41 1 -0.000002597 0.000009297 0.000000871 42 1 0.000008493 -0.000003748 0.000000046 ------------------------------------------------------------------- Cartesian Forces: Max 0.010046434 RMS 0.001299758 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000014( 1) 3 N 2 -0.000010( 2) 1 -0.000002( 42) 4 C 3 -0.000027( 3) 2 -0.000057( 43) 1 0.000339( 82) 0 5 C 4 -0.000005( 4) 3 -0.000056( 44) 2 0.000138( 83) 0 6 C 1 0.000016( 5) 2 0.000033( 45) 3 0.000378( 84) 0 7 C 6 0.000051( 6) 1 0.000060( 46) 2 0.000193( 85) 0 8 Si 7 -0.000043( 7) 6 0.000325( 47) 1 0.000183( 86) 0 9 C 8 0.000006( 8) 7 0.000053( 48) 6 -0.000016( 87) 0 10 C 8 0.000004( 9) 7 -0.000141( 49) 6 -0.000076( 88) 0 11 C 8 0.000000( 10) 7 -0.000132( 50) 6 -0.000014( 89) 0 12 Si 7 -0.000099( 11) 6 0.000263( 51) 1 -0.017599( 90) 0 13 C 12 0.000011( 12) 7 -0.000190( 52) 6 -0.000061( 91) 0 14 C 12 0.000016( 13) 7 0.000018( 53) 6 0.000066( 92) 0 15 C 12 -0.000017( 14) 7 -0.000209( 54) 6 0.000045( 93) 0 16 C 3 0.000000( 15) 2 -0.000015( 55) 1 0.000004( 94) 0 17 H 1 -0.000018( 16) 2 -0.000004( 56) 3 -0.000024( 95) 0 18 H 2 0.000001( 17) 1 0.000004( 57) 6 -0.000003( 96) 0 19 H 4 -0.000001( 18) 3 -0.000001( 58) 2 0.000004( 97) 0 20 H 5 -0.000011( 19) 4 0.000005( 59) 3 -0.000034( 98) 0 21 H 7 -0.000012( 20) 6 0.000020( 60) 1 -0.000140( 99) 0 22 H 9 0.000000( 21) 8 0.000001( 61) 7 -0.000017( 100) 0 23 H 9 0.000003( 22) 8 -0.000008( 62) 7 0.000000( 101) 0 24 H 9 0.000000( 23) 8 0.000008( 63) 7 -0.000020( 102) 0 25 H 10 -0.000003( 24) 8 0.000009( 64) 7 0.000002( 103) 0 26 H 10 0.000003( 25) 8 0.000004( 65) 7 -0.000012( 104) 0 27 H 10 0.000019( 26) 8 -0.000009( 66) 7 0.000023( 105) 0 28 H 11 0.000000( 27) 8 0.000010( 67) 7 -0.000002( 106) 0 29 H 11 0.000012( 28) 8 -0.000006( 68) 7 -0.000013( 107) 0 30 H 11 0.000008( 29) 8 -0.000013( 69) 7 0.000011( 108) 0 31 H 13 -0.000005( 30) 12 0.000008( 70) 7 -0.000002( 109) 0 32 H 13 0.000001( 31) 12 -0.000006( 71) 7 -0.000008( 110) 0 33 H 13 0.000024( 32) 12 0.000000( 72) 7 0.000028( 111) 0 34 H 14 0.000001( 33) 12 0.000009( 73) 7 -0.000004( 112) 0 35 H 14 0.000000( 34) 12 0.000012( 74) 7 -0.000002( 113) 0 36 H 14 -0.000013( 35) 12 0.000015( 75) 7 0.000013( 114) 0 37 H 15 -0.000006( 36) 12 -0.000012( 76) 7 0.000000( 115) 0 38 H 15 0.000024( 37) 12 -0.000038( 77) 7 0.000002( 116) 0 39 H 15 0.000023( 38) 12 -0.000005( 78) 7 0.000008( 117) 0 40 H 16 -0.000001( 39) 3 -0.000002( 79) 2 -0.000015( 118) 0 41 H 16 0.000002( 40) 3 0.000001( 80) 2 -0.000018( 119) 0 42 H 16 0.000000( 41) 3 0.000000( 81) 2 -0.000018( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.017599272 RMS 0.001608446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 26 out of a maximum of 130 on scan point 6 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 24 23 25 26 Trust test= 8.86D-01 RLast= 2.73D-02 DXMaxT set to 8.19D-02 Eigenvalues --- 0.00029 0.00168 0.00231 0.00292 0.00359 Eigenvalues --- 0.00459 0.00708 0.02011 0.03333 0.03623 Eigenvalues --- 0.04126 0.05419 0.07518 0.07624 0.07762 Eigenvalues --- 0.07816 0.07858 0.08027 0.08119 0.08178 Eigenvalues --- 0.08204 0.08529 0.08729 0.08931 0.09239 Eigenvalues --- 0.09459 0.10376 0.12209 0.12420 0.15667 Eigenvalues --- 0.16744 0.17304 0.17777 0.18323 0.18445 Eigenvalues --- 0.18643 0.19134 0.19543 0.19826 0.20001 Eigenvalues --- 0.20388 0.20531 0.20886 0.21768 0.22197 Eigenvalues --- 0.23036 0.24274 0.24390 0.26042 0.28271 Eigenvalues --- 0.29868 0.30035 0.30175 0.30353 0.31087 Eigenvalues --- 0.31285 0.31439 0.31690 0.31987 0.32336 Eigenvalues --- 0.32490 0.32647 0.32842 0.33422 0.33633 Eigenvalues --- 0.33733 0.34035 0.34112 0.34366 0.34988 Eigenvalues --- 0.35116 0.35163 0.35805 0.36400 0.37360 Eigenvalues --- 0.37642 0.38301 0.38320 0.38350 0.38398 Eigenvalues --- 0.38423 0.38481 0.38512 0.38523 0.38563 Eigenvalues --- 0.38614 0.38753 0.38876 0.39068 0.39187 Eigenvalues --- 0.39293 0.39484 0.39504 0.39747 0.40297 Eigenvalues --- 0.40703 0.40924 0.41155 0.41247 0.41318 Eigenvalues --- 0.41621 0.43704 0.44604 0.44752 0.47259 Eigenvalues --- 0.48115 0.48558 0.49280 0.51831 0.56218 Eigenvalues --- 0.57914 0.59862 0.61785 0.73993 0.81031 Eigenvalues --- 0.83818 2.07150 3.46299 24.159481000.00000 RFO step: Lambda=-1.38425822D-06. Quartic linear search produced a step of -0.16268. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.58370 0.00001 0.00001 0.00002 0.00002 2.58373 r2 2.53142 -0.00001 -0.00001 -0.00004 -0.00004 2.53137 r3 2.54435 -0.00003 0.00001 0.00001 0.00002 2.54437 r4 2.57229 0.00000 -0.00001 -0.00001 -0.00002 2.57227 r5 2.64616 0.00002 0.00000 -0.00004 -0.00004 2.64612 r6 2.89193 0.00005 -0.00001 0.00002 0.00001 2.89194 r7 3.66420 -0.00004 -0.00001 -0.00002 -0.00002 3.66417 r8 3.59239 0.00001 0.00002 -0.00010 -0.00008 3.59231 r9 3.55930 0.00000 0.00001 0.00001 0.00002 3.55932 r10 3.55664 0.00000 -0.00001 0.00001 0.00000 3.55664 r11 3.70288 -0.00010 -0.00001 -0.00008 -0.00010 3.70278 r12 3.55222 0.00001 -0.00001 0.00004 0.00003 3.55225 r13 3.57036 0.00002 0.00002 0.00008 0.00010 3.57046 r14 3.56551 -0.00002 -0.00002 -0.00006 -0.00008 3.56543 r15 2.82598 0.00000 0.00000 0.00000 0.00000 2.82598 r16 2.00875 -0.00002 0.00001 -0.00002 -0.00002 2.00873 r17 2.01970 0.00000 0.00000 -0.00001 -0.00001 2.01969 r18 2.02094 0.00000 0.00000 0.00001 0.00001 2.02094 r19 2.01161 -0.00001 0.00000 -0.00004 -0.00004 2.01157 r20 2.08012 -0.00001 0.00001 -0.00002 -0.00001 2.08011 r21 2.05479 0.00000 0.00000 0.00003 0.00003 2.05482 r22 2.05486 0.00000 0.00001 -0.00005 -0.00004 2.05482 r23 2.05624 0.00000 -0.00001 0.00002 0.00001 2.05625 r24 2.05605 0.00000 0.00000 0.00000 -0.00001 2.05604 r25 2.05728 0.00000 0.00000 0.00001 0.00001 2.05729 r26 2.04472 0.00002 0.00001 -0.00001 0.00000 2.04472 r27 2.05611 0.00000 0.00000 -0.00001 -0.00001 2.05610 r28 2.05512 0.00001 -0.00001 -0.00001 -0.00002 2.05510 r29 2.05693 0.00001 0.00000 0.00003 0.00003 2.05696 r30 2.05852 0.00000 0.00000 -0.00002 -0.00002 2.05850 r31 2.05113 0.00000 0.00000 -0.00001 -0.00001 2.05113 r32 2.04991 0.00002 0.00000 0.00003 0.00004 2.04995 r33 2.05716 0.00000 0.00000 0.00001 0.00002 2.05718 r34 2.05770 0.00000 -0.00001 0.00000 -0.00001 2.05769 r35 2.05205 -0.00001 -0.00001 -0.00005 -0.00005 2.05199 r36 2.05648 -0.00001 0.00000 -0.00002 -0.00002 2.05646 r37 2.05029 0.00002 0.00002 0.00008 0.00010 2.05038 r38 2.05729 0.00002 -0.00002 -0.00002 -0.00004 2.05724 r39 2.03907 0.00000 0.00001 0.00003 0.00004 2.03911 r40 2.03652 0.00000 0.00000 -0.00001 -0.00001 2.03651 r41 2.03973 0.00000 0.00000 -0.00002 -0.00003 2.03970 a1 2.12166 0.00000 0.00000 -0.00002 -0.00001 2.12165 a2 2.08139 -0.00006 0.00000 -0.00001 -0.00001 2.08138 a3 2.11881 -0.00006 0.00000 0.00000 0.00000 2.11881 a4 2.11690 0.00003 0.00000 0.00005 0.00005 2.11695 a5 2.15257 0.00006 0.00003 -0.00004 -0.00001 2.15256 a6 2.04908 0.00032 0.00007 0.00057 0.00064 2.04972 a7 1.93455 0.00005 -0.00016 0.00055 0.00040 1.93495 a8 1.91096 -0.00014 -0.00005 -0.00029 -0.00034 1.91062 a9 1.91534 -0.00013 0.00018 -0.00018 0.00001 1.91535 a10 1.95602 0.00026 0.00006 0.00001 0.00007 1.95609 a11 1.99180 -0.00019 -0.00011 -0.00035 -0.00046 1.99134 a12 1.90647 0.00002 0.00014 0.00044 0.00058 1.90705 a13 1.90728 -0.00021 -0.00002 -0.00041 -0.00043 1.90685 a14 2.11415 -0.00002 0.00002 0.00010 0.00012 2.11427 a15 2.05181 0.00000 -0.00001 0.00002 0.00001 2.05182 a16 2.11984 0.00000 0.00000 -0.00001 -0.00001 2.11983 a17 2.03701 0.00000 0.00000 -0.00002 -0.00002 2.03699 a18 2.05596 0.00001 0.00001 -0.00001 0.00001 2.05596 a19 1.80262 0.00002 -0.00006 -0.00001 -0.00007 1.80255 a20 1.89324 0.00000 0.00004 -0.00032 -0.00028 1.89296 a21 1.98921 -0.00001 -0.00011 0.00052 0.00041 1.98962 a22 1.96918 0.00001 0.00006 -0.00015 -0.00008 1.96910 a23 1.89108 0.00001 0.00003 0.00006 0.00009 1.89118 a24 1.96055 0.00000 0.00002 -0.00012 -0.00009 1.96046 a25 1.98819 -0.00001 -0.00006 0.00008 0.00002 1.98821 a26 1.92816 0.00001 -0.00006 0.00011 0.00005 1.92821 a27 1.95327 -0.00001 0.00002 0.00014 0.00016 1.95343 a28 1.96096 -0.00001 0.00005 -0.00026 -0.00022 1.96074 a29 1.87132 0.00001 0.00004 0.00006 0.00009 1.87141 a30 1.98417 -0.00001 -0.00001 0.00015 0.00014 1.98432 a31 1.97557 0.00000 -0.00003 -0.00020 -0.00023 1.97534 a32 1.90094 0.00001 -0.00006 -0.00026 -0.00032 1.90062 a33 1.92926 0.00001 0.00009 0.00023 0.00032 1.92958 a34 2.02527 0.00001 -0.00004 0.00015 0.00011 2.02538 a35 1.90526 -0.00001 0.00002 0.00020 0.00022 1.90548 a36 2.00726 -0.00004 -0.00012 -0.00064 -0.00076 2.00651 a37 1.93056 0.00000 0.00007 0.00034 0.00041 1.93097 a38 1.90195 0.00000 0.00000 0.00004 0.00004 1.90199 a39 1.89905 0.00000 0.00000 -0.00001 -0.00001 1.89904 a40 1.90284 0.00000 -0.00001 -0.00003 -0.00004 1.90280 d1 -0.00511 0.00034 0.00001 0.00006 0.00007 -0.00504 d2 0.00954 0.00014 0.00000 -0.00011 -0.00010 0.00944 d3 -0.01781 0.00038 0.00000 0.00024 0.00024 -0.01757 d4 3.05762 0.00019 -0.00001 0.00064 0.00064 3.05825 d6 5.38332 -0.00002 0.00000 0.00086 0.00086 5.38417 d7 3.36891 -0.00008 -0.00002 0.00083 0.00082 3.36972 d8 1.22277 -0.00001 -0.00001 0.00083 0.00082 1.22359 d10 3.52254 -0.00006 0.00004 -0.00093 -0.00089 3.52165 d11 1.45786 0.00007 0.00004 -0.00041 -0.00037 1.45749 d12 5.60037 0.00004 0.00020 -0.00036 -0.00016 5.60021 d13 3.13152 0.00000 0.00017 0.00084 0.00101 3.13253 d14 3.13692 -0.00002 0.00004 0.00008 0.00012 3.13703 d15 3.13227 0.00000 -0.00005 0.00006 0.00001 3.13228 d16 3.15844 0.00000 0.00004 -0.00012 -0.00008 3.15835 d17 3.16167 -0.00003 0.00002 -0.00026 -0.00024 3.16143 d18 4.51778 -0.00014 0.00006 -0.00029 -0.00023 4.51755 d19 3.75489 -0.00002 0.00107 -0.00403 -0.00296 3.75193 d20 1.69385 0.00000 0.00109 -0.00400 -0.00291 1.69094 d21 5.81657 -0.00002 0.00115 -0.00432 -0.00317 5.81339 d22 2.76932 0.00000 -0.00036 0.00124 0.00088 2.77020 d23 0.71332 -0.00001 -0.00041 0.00128 0.00087 0.71419 d24 4.84746 0.00002 -0.00037 0.00134 0.00097 4.84843 d25 3.13916 0.00000 0.00037 -0.00137 -0.00100 3.13816 d26 1.05503 -0.00001 0.00041 -0.00158 -0.00116 1.05387 d27 5.22822 0.00001 0.00035 -0.00148 -0.00113 5.22709 d28 3.09051 0.00000 0.00020 0.00060 0.00080 3.09131 d29 1.03147 -0.00001 0.00017 0.00045 0.00062 1.03209 d30 5.14689 0.00003 0.00022 0.00053 0.00074 5.14763 d31 3.07828 0.00000 0.00031 -0.00307 -0.00275 3.07552 d32 1.03462 0.00000 0.00031 -0.00295 -0.00263 1.03199 d33 5.18229 0.00001 0.00022 -0.00333 -0.00310 5.17918 d34 3.22613 0.00000 -0.00100 0.00321 0.00221 3.22834 d35 1.12374 0.00000 -0.00094 0.00350 0.00256 1.12630 d36 5.27621 0.00001 -0.00091 0.00366 0.00275 5.27895 d37 2.22580 -0.00001 -0.00197 -0.00980 -0.01177 2.21403 d38 6.42502 -0.00002 -0.00202 -0.01001 -0.01203 6.41299 d39 4.33431 -0.00002 -0.00197 -0.00975 -0.01171 4.32260 d5 6.47222 0.00018 -0.00012 0.00041 0.00028 6.47251 d9 2.61799 -0.01760 0.00000 0.00000 0.00000 2.61799 Item Value Threshold Converged? Maximum Force 0.000378 0.002500 YES RMS Force 0.000078 0.001667 YES Maximum Displacement 0.012031 0.010000 NO RMS Displacement 0.002054 0.006667 YES Predicted change in Energy=-8.012557D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.367248( 1) 3 3 N 2 1.339543( 2) 1 121.561( 42) 4 4 C 3 1.346421( 3) 2 119.254( 43) 1 -0.289( 82) 0 5 5 C 4 1.361189( 4) 3 121.399( 44) 2 0.541( 83) 0 6 6 C 1 1.400267( 5) 2 121.292( 45) 3 -1.007( 84) 0 7 7 C 6 1.530350( 6) 1 123.332( 46) 2 175.225( 85) 0 8 8 Si 7 1.938997( 7) 6 117.440( 47) 1 370.847( 86) 0 9 9 C 8 1.900968( 8) 7 110.864( 48) 6 308.490( 87) 0 10 10 C 8 1.883512( 9) 7 109.470( 49) 6 193.071( 88) 0 11 11 C 8 1.882094( 10) 7 109.741( 50) 6 70.106( 89) 0 12 12 Si 7 1.959428( 11) 6 112.076( 51) 1 150.000( 90) 0 13 13 C 12 1.879768( 12) 7 114.096( 52) 6 201.776( 91) 0 14 14 C 12 1.889408( 13) 7 109.266( 53) 6 83.508( 92) 0 15 15 C 12 1.886743( 14) 7 109.255( 54) 6 320.868( 93) 0 16 16 C 3 1.495447( 15) 2 121.139( 55) 1 179.481( 94) 0 17 17 H 1 1.062974( 16) 2 117.561( 56) 3 179.739( 95) 0 18 18 H 2 1.068773( 17) 1 121.457( 57) 6 179.467( 96) 0 19 19 H 4 1.069438( 18) 3 116.711( 58) 2 180.960( 97) 0 20 20 H 5 1.064477( 19) 4 117.798( 59) 3 181.137( 98) 0 21 21 H 7 1.100748( 20) 6 103.279( 60) 1 258.837( 99) 0 22 22 H 9 1.087361( 21) 8 108.459( 61) 7 214.970(100) 0 23 23 H 9 1.087365( 22) 8 113.997( 62) 7 96.884(101) 0 24 24 H 9 1.088122( 23) 8 112.821( 63) 7 333.083(102) 0 25 25 H 10 1.088012( 24) 8 108.356( 64) 7 158.721(103) 0 26 26 H 10 1.088671( 25) 8 112.326( 65) 7 40.920(104) 0 27 27 H 10 1.082020( 26) 8 113.916( 66) 7 277.795(105) 0 28 28 H 11 1.088042( 27) 8 110.478( 67) 7 179.803(106) 0 29 29 H 11 1.087513( 28) 8 111.923( 68) 7 60.382(107) 0 30 30 H 11 1.088495( 29) 8 112.342( 69) 7 299.490(108) 0 31 31 H 13 1.089310( 30) 12 107.224( 70) 7 177.119(109) 0 32 32 H 13 1.085409( 31) 12 113.693( 71) 7 59.134(110) 0 33 33 H 13 1.084787( 32) 12 113.179( 72) 7 294.938(111) 0 34 34 H 14 1.088613( 33) 12 108.898( 73) 7 176.215(112) 0 35 35 H 14 1.088882( 34) 12 110.557( 74) 7 59.128(113) 0 36 36 H 14 1.085868( 35) 12 116.046( 75) 7 296.745(114) 0 37 37 H 15 1.088234( 36) 12 109.176( 76) 7 184.970(115) 0 38 38 H 15 1.085016( 37) 12 114.964( 77) 7 64.532(116) 0 39 39 H 15 1.088646( 38) 12 110.636( 78) 7 302.462(117) 0 40 40 H 16 1.079049( 39) 3 108.976( 79) 2 126.855(118) 0 41 41 H 16 1.077677( 40) 3 108.807( 80) 2 367.437(119) 0 42 42 H 16 1.079363( 41) 3 109.022( 81) 2 247.666(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.367248 3 7 0 1.141398 0.000000 2.068382 4 6 0 2.316891 -0.005923 1.411851 5 6 0 2.369530 -0.000936 0.051690 6 6 0 1.196381 0.021019 -0.727309 7 6 0 1.255021 -0.084401 -2.252897 8 14 0 -0.416145 0.069543 -3.224089 9 6 0 -1.720198 -1.121387 -2.520661 10 6 0 -0.159872 -0.483674 -5.006192 11 6 0 -1.046525 1.840319 -3.127910 12 14 0 2.796548 0.868275 -2.998190 13 6 0 2.606805 1.337463 -4.808546 14 6 0 4.320015 -0.245806 -2.910228 15 6 0 3.050010 2.479628 -2.049983 16 6 0 1.130388 0.011594 3.563743 17 1 0 -0.942338 -0.004296 -0.491827 18 1 0 -0.911663 -0.007527 1.925003 19 1 0 3.202292 -0.021696 2.011446 20 1 0 3.329312 -0.024756 -0.408052 21 1 0 1.535426 -1.135134 -2.423130 22 1 0 -2.335028 -1.482574 -3.341564 23 1 0 -2.402418 -0.660636 -1.810276 24 1 0 -1.280490 -1.997227 -2.047827 25 1 0 -1.127509 -0.754598 -5.423383 26 1 0 0.473152 -1.366453 -5.078216 27 1 0 0.259890 0.280711 -5.646725 28 1 0 -1.983081 1.941072 -3.672471 29 1 0 -0.342995 2.545994 -3.563516 30 1 0 -1.233396 2.157956 -2.103699 31 1 0 3.495325 1.901034 -5.090530 32 1 0 1.751419 1.975659 -5.006370 33 1 0 2.552151 0.478476 -5.468788 34 1 0 5.156614 0.262682 -3.386274 35 1 0 4.152836 -1.166781 -3.466574 36 1 0 4.648403 -0.526708 -1.914053 37 1 0 3.849613 3.048909 -2.519884 38 1 0 3.314322 2.359083 -1.004580 39 1 0 2.153252 3.095347 -2.093164 40 1 0 1.735940 -0.805006 3.925433 41 1 0 0.115684 -0.113012 3.904679 42 1 0 1.520016 0.956342 3.911112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367248 0.000000 3 N 2.362412 1.339543 0.000000 4 C 2.713179 2.317328 1.346421 0.000000 5 C 2.370094 2.710234 2.361219 1.361189 0.000000 6 C 1.400267 2.412248 2.796310 2.415010 1.408403 7 C 2.580261 3.832447 4.323596 3.816295 2.561292 8 Si 3.251579 4.610683 5.517338 5.382112 4.300661 9 C 3.251203 4.396865 5.523183 5.745171 4.959664 10 C 5.032043 6.393766 7.209496 6.895933 5.675657 11 C 3.777010 4.968746 5.930870 5.943956 5.016923 12 Si 4.190910 5.256581 5.400331 4.521367 3.199944 13 C 5.630840 6.835545 7.157399 6.370407 5.046733 14 C 5.214631 6.084386 5.911901 4.769740 3.554899 15 C 4.433232 5.208511 5.172261 4.324318 3.321639 16 C 3.738740 2.470324 1.495447 2.457383 3.724264 17 H 1.062974 2.084270 3.301006 3.774462 3.356172 18 H 2.129982 1.068773 2.058075 3.269080 3.778303 19 H 3.781674 3.266517 2.061794 1.069438 2.129452 20 H 3.354317 3.773145 3.304588 2.082642 1.064477 21 H 3.085064 4.244176 4.649458 4.073437 2.847257 22 H 4.337791 5.461071 6.599324 6.812915 5.986843 23 H 3.079797 4.037910 5.295192 5.751750 5.164650 24 H 3.134034 4.158282 5.176643 5.373623 4.660021 25 H 5.590508 6.924837 7.864089 7.690568 6.540162 26 H 5.280090 6.605686 7.306683 6.882688 5.637094 27 H 5.659669 7.024398 7.770375 7.357780 6.082915 28 H 4.602979 5.753186 6.818176 6.937643 6.048637 29 H 4.392992 5.559871 6.356396 6.192056 5.187906 30 H 3.256315 4.269135 5.263333 5.444815 4.720974 31 H 6.461016 7.585126 7.772061 6.877947 5.597083 32 H 5.659898 6.898820 7.370717 6.740919 5.465617 33 H 6.053929 7.312579 7.682974 6.901680 5.544264 34 H 6.174668 7.018237 6.778217 5.581951 4.433613 35 H 5.533946 6.478678 6.408266 5.340161 4.113096 36 H 5.054569 5.714194 5.332569 4.094973 3.055134 37 H 5.519527 6.262999 6.138604 5.209585 4.255020 38 H 4.190368 4.709094 4.441842 3.525232 2.752822 39 H 4.312656 5.117824 5.284267 4.682925 3.772817 40 H 4.366983 3.194656 2.109539 2.700765 4.006725 41 H 3.908026 2.542579 2.106382 3.327306 4.465188 42 H 4.303700 3.113885 2.110355 2.794149 4.066103 6 7 8 9 10 6 C 0.000000 7 C 1.530350 0.000000 8 Si 2.972626 1.938997 0.000000 9 C 3.609381 3.162114 1.900968 0.000000 10 C 4.516966 3.121214 1.883512 3.003192 0.000000 11 C 3.755445 3.125270 1.882094 3.097465 3.116897 12 Si 2.904355 1.959428 3.318192 4.958607 3.821028 13 C 4.514290 3.221857 3.640927 5.477528 3.318147 14 C 3.820133 3.138840 4.757012 6.115764 4.951669 15 C 3.351144 3.136464 4.381925 5.995309 5.274815 16 C 4.291569 5.818766 6.962024 6.813916 8.680659 17 H 2.151793 2.817121 2.783449 2.443179 4.606685 18 H 3.388130 4.706939 5.173454 4.653852 6.988088 19 H 3.395038 4.688327 6.364923 6.780871 7.795179 20 H 2.157178 2.776634 4.686940 5.582407 5.790329 21 H 2.080253 1.100748 2.429282 3.257113 3.157633 22 H 4.643918 4.003566 2.470826 1.087361 2.915492 23 H 3.819532 3.728917 2.545056 1.087365 3.908224 24 H 3.457163 3.182731 2.530262 1.088122 3.506930 25 H 5.296712 4.022138 2.454005 2.985232 1.088012 26 H 4.623693 3.199595 2.508131 3.378155 1.088671 27 H 5.014491 3.555512 2.524041 3.957134 1.082020 28 H 4.740207 4.074683 2.481725 3.282443 3.313956 29 H 4.097468 3.345199 2.500674 4.053877 3.360617 30 H 3.516357 3.353006 2.506919 3.341395 4.068800 31 H 5.278002 4.124692 4.705057 6.552934 4.365136 32 H 4.736988 3.474460 3.392365 5.274711 3.114700 33 H 4.952676 3.513023 3.743885 5.431756 2.914583 34 H 4.776185 4.077675 5.578463 7.067918 5.607691 35 H 4.201794 3.322934 4.739502 5.948894 4.629957 36 H 3.691182 3.438821 5.265107 6.425005 5.716877 37 H 4.406935 4.076864 5.250640 6.958028 5.893797 38 H 3.166874 3.430689 4.907606 6.305439 6.013667 39 H 3.497521 3.308041 4.127503 5.741708 5.161945 40 H 4.756201 6.238775 7.517444 7.321004 9.136262 41 H 4.758275 6.262159 7.150909 6.758126 8.922833 42 H 4.742838 6.256866 7.446222 7.495575 9.187709 11 12 13 14 15 11 C 0.000000 12 Si 3.966221 0.000000 13 C 4.052681 1.879768 0.000000 14 C 5.761862 1.889408 3.007564 0.000000 15 C 4.283952 1.886743 3.018384 3.127447 0.000000 16 C 7.270585 6.824145 8.604240 7.221652 6.425734 17 H 3.219066 4.585031 5.747242 5.796494 4.953440 18 H 5.381882 6.225407 7.715523 7.127881 6.138510 19 H 6.923332 5.104227 6.979557 5.051970 4.772318 20 H 5.479424 2.791086 4.662833 2.700229 3.007638 21 H 4.002063 2.436139 3.598861 2.963462 3.936967 22 H 3.570365 5.654863 5.875913 6.782716 6.809248 23 H 3.135184 5.547789 6.170441 6.824447 6.296641 24 H 3.993504 5.073119 5.818315 5.931009 6.228601 25 H 3.465451 4.890143 4.324331 6.020825 6.268310 26 H 4.049259 3.836494 3.454903 4.555698 5.531974 27 H 3.237828 3.714109 2.706895 4.924455 5.055350 28 H 1.088042 4.944735 4.766767 6.715093 5.315498 29 H 1.087513 3.604313 3.422276 5.473993 3.715867 30 H 1.088495 4.324794 4.768286 6.104829 4.295804 31 H 4.948128 2.435727 1.089310 3.169030 3.126980 32 H 3.372748 2.520195 1.085409 3.990790 3.268111 33 H 4.503864 2.513071 1.084787 3.193142 3.992581 34 H 6.405828 2.467238 3.111196 1.088613 3.337410 35 H 6.015871 2.490050 3.234553 1.088882 4.064388 36 H 6.285576 2.559433 4.002667 1.085868 3.407550 37 H 5.079621 2.468377 3.116343 3.350939 1.088234 38 H 4.877974 2.542652 4.001806 3.380585 1.085016 39 H 3.589481 2.488525 3.266370 4.065189 1.088646 40 H 8.030535 7.201480 9.034986 7.329148 6.944148 41 H 7.390773 7.469910 9.177682 8.008556 7.126713 42 H 7.544294 7.026788 8.795386 7.470999 6.340027 16 17 18 19 20 16 C 0.000000 17 H 4.554568 0.000000 18 H 2.618359 2.417027 0.000000 19 H 2.589115 4.841966 4.114887 0.000000 20 H 4.540015 4.272521 4.840384 2.422832 0.000000 21 H 6.109147 3.338868 5.115271 4.866585 2.917449 22 H 7.869238 3.499413 5.651412 7.839056 6.543354 23 H 6.466273 2.073867 4.074458 6.813705 5.934923 24 H 6.429417 2.550933 4.458511 6.362056 5.275394 25 H 9.298041 4.991742 7.389417 8.634871 6.749035 26 H 8.775786 4.989394 7.267013 7.714914 5.636332 27 H 9.255426 5.300901 7.667248 8.209554 6.079339 28 H 8.110448 3.870930 6.023014 7.940244 6.537771 29 H 7.706611 4.037135 6.080106 7.088180 5.481930 30 H 6.504940 2.712596 4.585114 6.431223 5.334582 31 H 9.168389 6.668674 8.501874 7.363479 5.065751 32 H 8.814197 5.617619 7.685634 7.439369 5.256990 33 H 9.155654 6.100382 8.179386 7.525075 5.144733 34 H 8.035936 6.756205 8.068870 5.747663 3.505918 35 H 7.742681 6.013426 7.487464 5.676571 3.367042 36 H 6.532415 5.792411 6.776595 4.213766 2.063976 37 H 7.323249 6.033064 7.195038 5.511859 3.765364 38 H 5.581204 4.895674 5.660587 3.844096 2.457389 39 H 6.523525 4.664198 5.930193 5.259683 3.736010 40 H 1.079049 5.227475 3.412842 2.535174 4.682597 41 H 1.077677 4.523328 2.232865 3.622128 5.379111 42 H 1.079363 5.135356 3.284316 2.719438 4.784484 21 22 23 24 25 21 H 0.000000 22 H 3.993075 0.000000 23 H 4.013397 1.739243 0.000000 24 H 2.968744 1.746617 1.761144 0.000000 25 H 4.029584 2.514363 3.832592 3.600265 0.000000 26 H 2.869045 3.303834 4.409820 3.557583 1.748033 27 H 3.744753 3.893140 4.763650 4.529221 1.745458 28 H 4.837746 3.457560 3.226841 4.317789 3.326309 29 H 4.287150 4.499647 4.194944 4.880274 3.868912 30 H 4.314261 3.999920 3.065480 4.155825 4.417520 31 H 4.491609 6.964245 7.218421 6.874802 5.341702 32 H 4.049298 5.606247 5.866808 5.807691 3.989540 33 H 3.593536 5.679376 6.263389 5.702738 3.881035 34 H 3.999318 7.692374 7.776584 6.952334 6.683926 35 H 2.817910 6.496747 6.780182 5.676577 5.646330 36 H 3.212471 7.191646 7.052856 6.110000 6.762284 37 H 4.782368 7.710984 7.304256 7.211400 6.904253 38 H 4.169689 7.220455 6.515287 6.417016 6.996477 39 H 4.288072 6.531503 5.911139 6.142227 6.056058 40 H 6.360302 8.357100 7.074263 6.797064 9.777640 41 H 6.565178 7.771082 6.269086 6.397804 9.432385 42 H 6.670617 8.568021 7.122807 7.216326 9.852386 26 27 28 29 30 26 H 0.000000 27 H 1.755515 0.000000 28 H 4.353036 3.418391 0.000000 29 H 4.274068 3.136039 1.751481 0.000000 30 H 4.917470 4.278666 1.752173 1.753411 0.000000 31 H 4.450861 3.660990 5.659102 4.180963 5.598927 32 H 3.578944 2.346820 3.965725 2.606470 4.167476 33 H 2.806875 2.307647 5.092570 4.035662 5.336182 34 H 5.239424 5.393318 7.339901 5.957401 6.787436 35 H 4.022106 4.690770 6.881179 5.831517 6.474782 36 H 5.305640 5.817544 7.290991 6.089030 6.468303 37 H 6.118903 5.506920 6.047816 4.349719 5.177257 38 H 6.208573 5.932849 5.945995 4.467556 4.682975 39 H 5.625028 4.912718 4.575567 2.948724 3.514001 40 H 9.109092 9.745959 8.893830 8.463777 7.344830 41 H 9.076965 9.560603 8.126332 7.940694 6.563377 42 H 9.343411 9.664194 8.411428 7.865613 6.723326 31 32 33 34 35 31 H 0.000000 32 H 1.747530 0.000000 33 H 1.748236 1.759704 0.000000 34 H 2.889389 4.141781 3.341655 0.000000 35 H 3.532852 4.244137 3.045968 1.748537 0.000000 36 H 4.160953 4.921055 4.247447 1.746095 1.750886 37 H 2.837492 3.425915 4.121476 3.197178 4.331306 38 H 4.115527 4.313236 4.903747 3.668979 4.381351 39 H 3.494532 3.146736 4.289752 4.326235 4.904113 40 H 9.576308 9.354648 9.516560 8.142606 7.785502 41 H 9.817950 9.297579 9.702994 8.871872 8.470206 42 H 9.264117 8.978533 9.448607 8.182778 8.116012 36 37 38 39 40 36 H 0.000000 37 H 3.713507 0.000000 38 H 3.306767 1.748869 0.000000 39 H 4.401948 1.749825 1.753620 0.000000 40 H 6.531423 7.801435 6.066941 7.184039 0.000000 41 H 7.387444 8.075579 6.359509 7.100659 1.761963 42 H 6.776341 7.152871 5.417679 6.405284 1.774592 41 42 41 H 0.000000 42 H 1.765136 0.000000 Interatomic angles: C1-C2-N3=121.5614 C2-N3-C4=119.2543 N3-C4-C5=121.3986 C2-C1-C6=121.2925 C1-C6-C7=123.3324 C6-C7-Si8=117.4401 C7-Si8-C9=110.8644 C7-Si8-C10=109.4704 C9-Si8-C10=105.037 C7-Si8-C11=109.7413 C9-Si8-C11=109.9231 C10-Si8-C11=111.7321 C6-C7-Si12=112.0758 Si8-C7-Si12=116.6756 C7-Si12-C13=114.0956 C7-Si12-C14=109.2661 C13-Si12-C14=105.8668 C7-Si12-C15=109.2545 C13-Si12-C15=106.5229 C14-Si12-C15=111.8306 C2-N3-C16=121.1385 C4-N3-C16=119.6068 C2-C1-H17=117.5608 C6-C1-H17=121.1424 C1-C2-H18=121.4574 N3-C2-H18=116.9796 N3-C4-H19=116.7108 C5-C4-H19=121.8892 C4-C5-H20=117.7979 C6-C7-H21=103.2788 Si8-C7-H21=102.5844 Si12-C7-H21=101.8222 Si8-C9-H22=108.4588 Si8-C9-H23=113.9967 H22-C9-H23=106.213 Si8-C9-H24=112.821 H22-C9-H24=106.809 H23-C9-H24=108.102 Si8-C10-H25=108.3565 Si8-C10-H26=112.3261 H25-C10-H26=106.849 Si8-C10-H27=113.916 H25-C10-H27=107.0941 H26-C10-H27=107.9448 Si8-C11-H28=110.4782 Si8-C11-H29=111.9233 H28-C11-H29=107.2346 Si8-C11-H30=112.3423 H28-C11-H30=107.2259 H29-C11-H30=107.3738 Si12-C13-H31=107.2238 Si12-C13-H32=113.6929 H31-C13-H32=106.9438 Si12-C13-H33=113.1789 H31-C13-H33=107.0506 H32-C13-H33=108.3581 Si12-C14-H34=108.8975 Si12-C14-H35=110.5569 H34-C14-H35=106.8358 Si12-C14-H36=116.046 H34-C14-H36=106.8339 H35-C14-H36=107.2393 Si12-C15-H37=109.1759 Si12-C15-H38=114.9645 H37-C15-H38=107.1674 Si12-C15-H39=110.6364 H37-C15-H39=106.9934 H38-C15-H39=107.5607 N3-C16-H40=108.9762 N3-C16-H41=108.8069 H40-C16-H41=109.5636 N3-C16-H42=109.0224 H40-C16-H42=110.6061 H41-C16-H42=109.8327 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.629341 1.209140 0.074326 2 6 0 -2.991343 1.196637 0.193331 3 7 0 -3.701459 0.076736 0.003767 4 6 0 -3.059985 -1.062709 -0.317208 5 6 0 -1.705148 -1.102718 -0.442308 6 6 0 -0.915232 0.044048 -0.231216 7 6 0 0.594739 0.023943 -0.479315 8 14 0 1.592677 1.629322 -0.047359 9 6 0 0.801770 3.156578 -0.857073 10 6 0 3.317236 1.517096 -0.796305 11 6 0 1.657229 1.854557 1.820093 12 14 0 1.404214 -1.682278 0.043103 13 6 0 3.250345 -1.583650 0.383103 14 6 0 1.204172 -2.924652 -1.366278 15 6 0 0.597110 -2.292058 1.635759 16 6 0 -5.189962 0.071256 0.147606 17 1 0 -1.130137 2.133877 0.234230 18 1 0 -3.538288 2.082560 0.434717 19 1 0 -3.667705 -1.928480 -0.474733 20 1 0 -1.259057 -2.029597 -0.716187 21 1 0 0.670123 -0.017313 -1.576704 22 1 0 1.594418 3.843196 -1.144510 23 1 0 0.141137 3.714442 -0.197745 24 1 0 0.250126 2.915628 -1.763518 25 1 0 3.719174 2.524382 -0.883435 26 1 0 3.305779 1.094063 -1.799358 27 1 0 4.017458 0.945601 -0.201452 28 1 0 2.218036 2.751067 2.076216 29 1 0 2.145305 1.017250 2.313434 30 1 0 0.666468 1.957741 2.258919 31 1 0 3.571145 -2.571623 0.711116 32 1 0 3.511630 -0.887515 1.173824 33 1 0 3.833950 -1.335665 -0.497052 34 1 0 1.714033 -3.848102 -1.097282 35 1 0 1.680044 -2.554232 -2.272920 36 1 0 0.184046 -3.192435 -1.624624 37 1 0 1.106512 -3.192823 1.972485 38 1 0 -0.457463 -2.532996 1.551587 39 1 0 0.702814 -1.552041 2.427182 40 1 0 -5.627436 -0.343476 -0.747359 41 1 0 -5.530043 1.085394 0.278975 42 1 0 -5.457867 -0.519483 1.010322 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5552347 0.3045594 0.2271630 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1418.4830241508 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -1133.65804203 A.U. after 8 cycles Convg = 0.3987D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000495443 0.007957980 -0.000572149 2 6 0.000000670 -0.000014246 -0.000004363 3 7 -0.000001103 0.000028203 0.000000082 4 6 -0.000003262 -0.000005898 0.000006511 5 6 0.000001004 -0.000007300 -0.000008814 6 6 -0.000653210 -0.009876259 0.000672244 7 6 0.003934624 -0.002300733 0.000333527 8 14 -0.000008002 -0.000001334 0.000002846 9 6 0.000001510 -0.000021561 -0.000020281 10 6 -0.000009603 -0.000005165 -0.000002509 11 6 0.000012408 0.000001809 0.000015295 12 14 -0.002821755 0.004203981 -0.000434778 13 6 0.000003687 0.000029942 0.000003851 14 6 -0.000001983 0.000009053 -0.000004530 15 6 0.000009568 -0.000007984 0.000008922 16 6 0.000007466 -0.000008712 0.000000688 17 1 0.000008268 -0.000014706 0.000002745 18 1 0.000001079 -0.000005486 -0.000000094 19 1 0.000000579 0.000004098 0.000001217 20 1 0.000011777 0.000000950 -0.000004236 21 1 0.000036551 0.000013250 -0.000018107 22 1 -0.000006176 -0.000003295 0.000005007 23 1 0.000003846 0.000020507 0.000000719 24 1 -0.000003069 -0.000006073 -0.000011579 25 1 -0.000000826 -0.000004619 0.000003766 26 1 0.000004643 0.000000523 -0.000002215 27 1 -0.000020932 -0.000013242 0.000006134 28 1 -0.000001201 0.000001778 0.000000978 29 1 0.000010847 0.000007123 -0.000000638 30 1 0.000006374 -0.000003277 0.000005006 31 1 -0.000000134 0.000005143 0.000001337 32 1 0.000008133 -0.000001182 0.000001800 33 1 0.000010671 0.000002150 0.000004716 34 1 0.000002347 -0.000000174 0.000002253 35 1 -0.000008181 0.000000906 0.000004137 36 1 -0.000012297 -0.000015569 0.000022227 37 1 -0.000003631 -0.000001020 -0.000001513 38 1 0.000000878 0.000016729 -0.000012836 39 1 -0.000026047 0.000012879 -0.000007286 40 1 -0.000006689 -0.000005615 -0.000000042 41 1 0.000000661 0.000007985 -0.000001107 42 1 0.000005953 -0.000001539 0.000001069 ------------------------------------------------------------------- Cartesian Forces: Max 0.009876259 RMS 0.001288049 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000009( 1) 3 N 2 0.000012( 2) 1 -0.000013( 42) 4 C 3 0.000011( 3) 2 0.000036( 43) 1 -0.000031( 82) 0 5 C 4 0.000014( 4) 3 0.000034( 44) 2 -0.000014( 83) 0 6 C 1 -0.000019( 5) 2 -0.000059( 45) 3 -0.000001( 84) 0 7 C 6 0.000003( 6) 1 0.000053( 46) 2 0.000013( 85) 0 8 Si 7 0.000005( 7) 6 -0.000145( 47) 1 0.000043( 86) 0 9 C 8 0.000000( 8) 7 0.000063( 48) 6 -0.000045( 87) 0 10 C 8 -0.000002( 9) 7 0.000090( 49) 6 0.000088( 88) 0 11 C 8 -0.000001( 10) 7 -0.000147( 50) 6 -0.000012( 89) 0 12 Si 7 -0.000008( 11) 6 -0.000124( 51) 1 -0.017574( 90) 0 13 C 12 -0.000005( 12) 7 0.000135( 52) 6 0.000069( 91) 0 14 C 12 -0.000012( 13) 7 -0.000130( 53) 6 -0.000045( 92) 0 15 C 12 0.000009( 14) 7 0.000002( 54) 6 -0.000137( 93) 0 16 C 3 0.000000( 15) 2 0.000018( 55) 1 -0.000002( 94) 0 17 H 1 -0.000009( 16) 2 0.000003( 56) 3 -0.000026( 95) 0 18 H 2 -0.000001( 17) 1 0.000001( 57) 6 0.000009( 96) 0 19 H 4 0.000001( 18) 3 -0.000001( 58) 2 -0.000007( 97) 0 20 H 5 0.000012( 19) 4 -0.000003( 59) 3 -0.000002( 98) 0 21 H 7 -0.000001( 20) 6 0.000040( 60) 1 -0.000078( 99) 0 22 H 9 0.000001( 21) 8 0.000017( 61) 7 -0.000004( 100) 0 23 H 9 0.000007( 22) 8 -0.000040( 62) 7 0.000004( 101) 0 24 H 9 -0.000001( 23) 8 0.000005( 63) 7 -0.000025( 102) 0 25 H 10 0.000000( 24) 8 -0.000005( 64) 7 -0.000011( 103) 0 26 H 10 0.000002( 25) 8 0.000004( 65) 7 -0.000008( 104) 0 27 H 10 -0.000021( 26) 8 0.000008( 66) 7 -0.000026( 105) 0 28 H 11 0.000001( 27) 8 0.000004( 67) 7 0.000002( 106) 0 29 H 11 0.000012( 28) 8 -0.000003( 68) 7 -0.000010( 107) 0 30 H 11 0.000003( 29) 8 -0.000013( 69) 7 0.000010( 108) 0 31 H 13 0.000002( 30) 12 -0.000001( 70) 7 -0.000009( 109) 0 32 H 13 -0.000007( 31) 12 0.000000( 71) 7 0.000007( 110) 0 33 H 13 -0.000005( 32) 12 -0.000007( 72) 7 -0.000019( 111) 0 34 H 14 0.000001( 33) 12 0.000004( 73) 7 0.000005( 112) 0 35 H 14 -0.000002( 34) 12 -0.000014( 74) 7 -0.000012( 113) 0 36 H 14 0.000021( 35) 12 -0.000020( 75) 7 0.000035( 114) 0 37 H 15 -0.000003( 36) 12 -0.000003( 76) 7 0.000006( 115) 0 38 H 15 -0.000014( 37) 12 0.000031( 77) 7 0.000007( 116) 0 39 H 15 0.000029( 38) 12 -0.000014( 78) 7 -0.000005( 117) 0 40 H 16 0.000000( 39) 3 0.000000( 79) 2 -0.000017( 118) 0 41 H 16 -0.000002( 40) 3 -0.000001( 80) 2 -0.000015( 119) 0 42 H 16 0.000001( 41) 3 0.000001( 81) 2 -0.000012( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.017574138 RMS 0.001604742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 27 out of a maximum of 130 on scan point 6 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 24 23 25 26 27 Trust test= 1.07D+00 RLast= 2.25D-02 DXMaxT set to 8.19D-02 Eigenvalues --- 0.00032 0.00167 0.00217 0.00299 0.00342 Eigenvalues --- 0.00458 0.00710 0.02015 0.03332 0.03624 Eigenvalues --- 0.04126 0.05419 0.07506 0.07625 0.07762 Eigenvalues --- 0.07817 0.07858 0.08028 0.08119 0.08178 Eigenvalues --- 0.08205 0.08522 0.08732 0.08937 0.09239 Eigenvalues --- 0.09459 0.10377 0.12205 0.12424 0.15668 Eigenvalues --- 0.16744 0.17281 0.17777 0.18323 0.18445 Eigenvalues --- 0.18644 0.19133 0.19543 0.19825 0.20000 Eigenvalues --- 0.20377 0.20532 0.20881 0.21768 0.22196 Eigenvalues --- 0.23037 0.24275 0.24385 0.26040 0.28271 Eigenvalues --- 0.29870 0.30036 0.30175 0.30354 0.31086 Eigenvalues --- 0.31288 0.31440 0.31690 0.31990 0.32337 Eigenvalues --- 0.32490 0.32647 0.32837 0.33422 0.33633 Eigenvalues --- 0.33733 0.34034 0.34111 0.34360 0.34988 Eigenvalues --- 0.35116 0.35161 0.35802 0.36400 0.37360 Eigenvalues --- 0.37642 0.38302 0.38320 0.38350 0.38398 Eigenvalues --- 0.38423 0.38482 0.38512 0.38524 0.38564 Eigenvalues --- 0.38614 0.38753 0.38877 0.39068 0.39186 Eigenvalues --- 0.39293 0.39484 0.39502 0.39742 0.40291 Eigenvalues --- 0.40701 0.40923 0.41155 0.41248 0.41318 Eigenvalues --- 0.41621 0.43703 0.44604 0.44744 0.47259 Eigenvalues --- 0.48076 0.48562 0.49279 0.51831 0.56217 Eigenvalues --- 0.57904 0.59846 0.61784 0.74000 0.81046 Eigenvalues --- 0.83856 2.07152 3.46301 24.159481000.00000 RFO step: Lambda=-2.45807660D-06. Quartic linear search produced a step of 0.13498. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.58373 -0.00001 0.00000 0.00012 0.00013 2.58385 r2 2.53137 0.00001 -0.00001 -0.00014 -0.00014 2.53123 r3 2.54437 0.00001 0.00000 0.00014 0.00014 2.54451 r4 2.57227 0.00001 0.00000 -0.00010 -0.00010 2.57217 r5 2.64612 -0.00002 -0.00001 -0.00015 -0.00016 2.64596 r6 2.89194 0.00000 0.00000 0.00006 0.00006 2.89200 r7 3.66417 0.00001 0.00000 0.00018 0.00017 3.66435 r8 3.59231 0.00000 -0.00001 -0.00003 -0.00004 3.59227 r9 3.55932 0.00000 0.00000 -0.00009 -0.00009 3.55923 r10 3.55664 0.00000 0.00000 0.00001 0.00001 3.55665 r11 3.70278 -0.00001 -0.00001 0.00021 0.00019 3.70298 r12 3.55225 0.00000 0.00000 -0.00003 -0.00003 3.55222 r13 3.57046 -0.00001 0.00001 -0.00005 -0.00004 3.57042 r14 3.56543 0.00001 -0.00001 0.00015 0.00014 3.56557 r15 2.82598 0.00000 0.00000 0.00001 0.00001 2.82599 r16 2.00873 -0.00001 0.00000 -0.00003 -0.00003 2.00870 r17 2.01969 0.00000 0.00000 -0.00003 -0.00003 2.01966 r18 2.02094 0.00000 0.00000 0.00004 0.00004 2.02099 r19 2.01157 0.00001 0.00000 0.00004 0.00003 2.01160 r20 2.08011 0.00000 0.00000 0.00002 0.00002 2.08013 r21 2.05482 0.00000 0.00000 0.00002 0.00002 2.05484 r22 2.05482 0.00001 -0.00001 0.00000 -0.00001 2.05481 r23 2.05625 0.00000 0.00000 -0.00001 -0.00001 2.05625 r24 2.05604 0.00000 0.00000 0.00005 0.00005 2.05609 r25 2.05729 0.00000 0.00000 0.00001 0.00001 2.05730 r26 2.04472 -0.00002 0.00000 -0.00007 -0.00007 2.04465 r27 2.05610 0.00000 0.00000 0.00000 0.00000 2.05611 r28 2.05510 0.00001 0.00000 0.00000 -0.00001 2.05510 r29 2.05696 0.00000 0.00000 -0.00002 -0.00002 2.05694 r30 2.05850 0.00000 0.00000 0.00003 0.00003 2.05853 r31 2.05113 -0.00001 0.00000 0.00000 -0.00001 2.05112 r32 2.04995 -0.00001 0.00000 -0.00005 -0.00005 2.04990 r33 2.05718 0.00000 0.00000 -0.00003 -0.00003 2.05715 r34 2.05769 0.00000 0.00000 0.00001 0.00001 2.05770 r35 2.05199 0.00002 -0.00001 0.00008 0.00007 2.05206 r36 2.05646 0.00000 0.00000 0.00001 0.00001 2.05647 r37 2.05038 -0.00001 0.00001 -0.00011 -0.00009 2.05029 r38 2.05724 0.00003 -0.00001 0.00006 0.00006 2.05730 r39 2.03911 0.00000 0.00000 0.00014 0.00014 2.03925 r40 2.03651 0.00000 0.00000 -0.00005 -0.00005 2.03647 r41 2.03970 0.00000 0.00000 -0.00009 -0.00009 2.03961 a1 2.12165 -0.00001 0.00000 0.00000 0.00000 2.12164 a2 2.08138 0.00004 0.00000 0.00002 0.00002 2.08140 a3 2.11881 0.00003 0.00000 0.00000 0.00000 2.11880 a4 2.11695 -0.00006 0.00001 -0.00005 -0.00004 2.11691 a5 2.15256 0.00005 0.00000 0.00003 0.00003 2.15259 a6 2.04972 -0.00014 0.00009 -0.00088 -0.00079 2.04893 a7 1.93495 0.00006 0.00005 0.00024 0.00030 1.93524 a8 1.91062 0.00009 -0.00005 0.00050 0.00045 1.91107 a9 1.91535 -0.00015 0.00000 -0.00011 -0.00011 1.91524 a10 1.95609 -0.00012 0.00001 -0.00027 -0.00026 1.95583 a11 1.99134 0.00014 -0.00006 0.00079 0.00073 1.99207 a12 1.90705 -0.00013 0.00008 -0.00068 -0.00061 1.90645 a13 1.90685 0.00000 -0.00006 0.00035 0.00029 1.90714 a14 2.11427 0.00002 0.00002 0.00058 0.00060 2.11486 a15 2.05182 0.00000 0.00000 -0.00003 -0.00003 2.05180 a16 2.11983 0.00000 0.00000 -0.00007 -0.00007 2.11976 a17 2.03699 0.00000 0.00000 -0.00010 -0.00011 2.03688 a18 2.05596 0.00000 0.00000 0.00000 0.00001 2.05597 a19 1.80255 0.00004 -0.00001 0.00001 0.00000 1.80255 a20 1.89296 0.00002 -0.00004 -0.00007 -0.00011 1.89285 a21 1.98962 -0.00004 0.00006 -0.00004 0.00002 1.98964 a22 1.96910 0.00000 -0.00001 0.00003 0.00002 1.96912 a23 1.89118 -0.00001 0.00001 -0.00041 -0.00039 1.89078 a24 1.96046 0.00000 -0.00001 -0.00005 -0.00006 1.96040 a25 1.98821 0.00001 0.00000 0.00041 0.00041 1.98862 a26 1.92821 0.00000 0.00001 -0.00004 -0.00003 1.92818 a27 1.95343 0.00000 0.00002 0.00000 0.00002 1.95346 a28 1.96074 -0.00001 -0.00003 0.00004 0.00001 1.96076 a29 1.87141 0.00000 0.00001 -0.00027 -0.00026 1.87115 a30 1.98432 0.00000 0.00002 0.00001 0.00003 1.98434 a31 1.97534 -0.00001 -0.00003 0.00022 0.00019 1.97553 a32 1.90062 0.00000 -0.00004 0.00038 0.00034 1.90096 a33 1.92958 -0.00001 0.00004 -0.00033 -0.00029 1.92930 a34 2.02538 -0.00002 0.00002 -0.00014 -0.00013 2.02525 a35 1.90548 0.00000 0.00003 -0.00031 -0.00028 1.90520 a36 2.00651 0.00003 -0.00010 0.00085 0.00075 2.00726 a37 1.93097 -0.00001 0.00006 -0.00035 -0.00029 1.93068 a38 1.90199 0.00000 0.00001 0.00018 0.00019 1.90218 a39 1.89904 0.00000 0.00000 -0.00006 -0.00006 1.89898 a40 1.90280 0.00000 -0.00001 -0.00014 -0.00015 1.90265 d1 -0.00504 -0.00003 0.00001 -0.00027 -0.00026 -0.00530 d2 0.00944 -0.00001 -0.00001 0.00036 0.00035 0.00979 d3 -0.01757 0.00000 0.00003 -0.00024 -0.00020 -0.01777 d4 3.05825 0.00001 0.00009 -0.00056 -0.00047 3.05778 d6 5.38417 -0.00004 0.00012 -0.00007 0.00005 5.38422 d7 3.36972 0.00009 0.00011 0.00044 0.00055 3.37027 d8 1.22359 -0.00001 0.00011 0.00019 0.00030 1.22389 d10 3.52165 0.00007 -0.00012 0.00163 0.00151 3.52316 d11 1.45749 -0.00004 -0.00005 0.00097 0.00092 1.45841 d12 5.60021 -0.00014 -0.00002 0.00066 0.00064 5.60085 d13 3.13253 0.00000 0.00014 0.00334 0.00347 3.13601 d14 3.13703 -0.00003 0.00002 0.00012 0.00013 3.13717 d15 3.13228 0.00001 0.00000 -0.00017 -0.00017 3.13212 d16 3.15835 -0.00001 -0.00001 0.00019 0.00017 3.15853 d17 3.16143 0.00000 -0.00003 -0.00007 -0.00010 3.16133 d18 4.51755 -0.00008 -0.00003 0.00038 0.00035 4.51790 d19 3.75193 0.00000 -0.00040 0.00001 -0.00039 3.75154 d20 1.69094 0.00000 -0.00039 0.00007 -0.00032 1.69062 d21 5.81339 -0.00002 -0.00043 -0.00009 -0.00052 5.81287 d22 2.77020 -0.00001 0.00012 0.00155 0.00167 2.77187 d23 0.71419 -0.00001 0.00012 0.00190 0.00201 0.71620 d24 4.84843 -0.00003 0.00013 0.00144 0.00157 4.85001 d25 3.13816 0.00000 -0.00014 -0.00193 -0.00207 3.13609 d26 1.05387 -0.00001 -0.00016 -0.00193 -0.00209 1.05178 d27 5.22709 0.00001 -0.00015 -0.00199 -0.00214 5.22495 d28 3.09131 -0.00001 0.00011 -0.00160 -0.00150 3.08982 d29 1.03209 0.00001 0.00008 -0.00139 -0.00131 1.03078 d30 5.14763 -0.00002 0.00010 -0.00173 -0.00163 5.14600 d31 3.07552 0.00000 -0.00037 -0.00016 -0.00053 3.07499 d32 1.03199 -0.00001 -0.00036 -0.00030 -0.00066 1.03133 d33 5.17918 0.00004 -0.00042 0.00016 -0.00026 5.17892 d34 3.22834 0.00001 0.00030 0.00329 0.00359 3.23194 d35 1.12630 0.00001 0.00035 0.00306 0.00340 1.12970 d36 5.27895 -0.00001 0.00037 0.00270 0.00307 5.28202 d37 2.21403 -0.00002 -0.00159 -0.04179 -0.04338 2.17065 d38 6.41299 -0.00002 -0.00162 -0.04270 -0.04432 6.36867 d39 4.32260 -0.00001 -0.00158 -0.04150 -0.04308 4.27951 d5 6.47251 0.00004 0.00004 -0.00061 -0.00057 6.47194 d9 2.61799 -0.01757 0.00000 0.00000 0.00000 2.61799 Item Value Threshold Converged? Maximum Force 0.000147 0.002500 YES RMS Force 0.000038 0.001667 YES Maximum Displacement 0.044319 0.010000 NO RMS Displacement 0.006945 0.006667 NO Predicted change in Energy=-1.075786D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.367316( 1) 3 3 N 2 1.339468( 2) 1 121.561( 42) 4 4 C 3 1.346495( 3) 2 119.256( 43) 1 -0.304( 82) 0 5 5 C 4 1.361135( 4) 3 121.398( 44) 2 0.561( 83) 0 6 6 C 1 1.400184( 5) 2 121.290( 45) 3 -1.018( 84) 0 7 7 C 6 1.530382( 6) 1 123.334( 46) 2 175.198( 85) 0 8 8 Si 7 1.939088( 7) 6 117.395( 47) 1 370.815( 86) 0 9 9 C 8 1.900945( 8) 7 110.881( 48) 6 308.493( 87) 0 10 10 C 8 1.883464( 9) 7 109.496( 49) 6 193.102( 88) 0 11 11 C 8 1.882098( 10) 7 109.735( 50) 6 70.124( 89) 0 12 12 Si 7 1.959531( 11) 6 112.061( 51) 1 150.000( 90) 0 13 13 C 12 1.879754( 12) 7 114.137( 52) 6 201.862( 91) 0 14 14 C 12 1.889387( 13) 7 109.231( 53) 6 83.561( 92) 0 15 15 C 12 1.886816( 14) 7 109.271( 54) 6 320.905( 93) 0 16 16 C 3 1.495452( 15) 2 121.173( 55) 1 179.680( 94) 0 17 17 H 1 1.062959( 16) 2 117.559( 56) 3 179.747( 95) 0 18 18 H 2 1.068757( 17) 1 121.453( 57) 6 179.457( 96) 0 19 19 H 4 1.069459( 18) 3 116.705( 58) 2 180.970( 97) 0 20 20 H 5 1.064495( 19) 4 117.798( 59) 3 181.131( 98) 0 21 21 H 7 1.100760( 20) 6 103.279( 60) 1 258.857( 99) 0 22 22 H 9 1.087373( 21) 8 108.453( 61) 7 214.947(100) 0 23 23 H 9 1.087361( 22) 8 113.998( 62) 7 96.865(101) 0 24 24 H 9 1.088118( 23) 8 112.822( 63) 7 333.053(102) 0 25 25 H 10 1.088036( 24) 8 108.334( 64) 7 158.817(103) 0 26 26 H 10 1.088674( 25) 8 112.323( 65) 7 41.035(104) 0 27 27 H 10 1.081981( 26) 8 113.939( 66) 7 277.885(105) 0 28 28 H 11 1.088044( 27) 8 110.476( 67) 7 179.685(106) 0 29 29 H 11 1.087510( 28) 8 111.925( 68) 7 60.263(107) 0 30 30 H 11 1.088485( 29) 8 112.343( 69) 7 299.368(108) 0 31 31 H 13 1.089327( 30) 12 107.209( 70) 7 177.033(109) 0 32 32 H 13 1.085406( 31) 12 113.695( 71) 7 59.059(110) 0 33 33 H 13 1.084763( 32) 12 113.190( 72) 7 294.844(111) 0 34 34 H 14 1.088599( 33) 12 108.917( 73) 7 176.184(112) 0 35 35 H 14 1.088887( 34) 12 110.541( 74) 7 59.091(113) 0 36 36 H 14 1.085906( 35) 12 116.039( 75) 7 296.730(114) 0 37 37 H 15 1.088239( 36) 12 109.160( 76) 7 185.176(115) 0 38 38 H 15 1.084966( 37) 12 115.007( 77) 7 64.727(116) 0 39 39 H 15 1.088677( 38) 12 110.620( 78) 7 302.637(117) 0 40 40 H 16 1.079124( 39) 3 108.987( 79) 2 124.369(118) 0 41 41 H 16 1.077651( 40) 3 108.803( 80) 2 364.898(119) 0 42 42 H 16 1.079313( 41) 3 109.014( 81) 2 245.198(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.367316 3 7 0 1.141337 0.000000 2.068404 4 6 0 2.316905 -0.006232 1.411862 5 6 0 2.369568 -0.001155 0.051755 6 6 0 1.196334 0.021261 -0.727218 7 6 0 1.255137 -0.084745 -2.252792 8 14 0 -0.416980 0.067277 -3.222830 9 6 0 -1.719736 -1.124431 -2.518378 10 6 0 -0.162561 -0.487000 -5.004819 11 6 0 -1.048578 1.837646 -3.127080 12 14 0 2.796515 0.868516 -2.997918 13 6 0 2.607262 1.339984 -4.807718 14 6 0 4.319482 -0.246233 -2.910230 15 6 0 3.050068 2.479874 -2.049599 16 6 0 1.131207 0.007145 3.563804 17 1 0 -0.942338 -0.004168 -0.491796 18 1 0 -0.911690 -0.007561 1.924996 19 1 0 3.202244 -0.022160 2.011582 20 1 0 3.329367 -0.025138 -0.407984 21 1 0 1.535668 -1.135527 -2.422588 22 1 0 -2.334936 -1.485935 -3.338882 23 1 0 -2.401728 -0.664096 -1.807511 24 1 0 -1.279147 -2.000066 -2.045995 25 1 0 -1.130980 -0.757051 -5.420822 26 1 0 0.469253 -1.370652 -5.076808 27 1 0 0.257389 0.276392 -5.646346 28 1 0 -1.984570 1.937873 -3.672712 29 1 0 -0.344999 2.543854 -3.561734 30 1 0 -1.236896 2.154982 -2.103051 31 1 0 3.495412 1.904937 -5.088165 32 1 0 1.751375 1.977625 -5.005147 33 1 0 2.554075 0.481996 -5.469335 34 1 0 5.156399 0.261540 -3.386450 35 1 0 4.151418 -1.167145 -3.466422 36 1 0 4.647742 -0.527338 -1.914028 37 1 0 3.847137 3.050673 -2.521968 38 1 0 3.317807 2.360055 -1.005036 39 1 0 2.152051 3.093988 -2.090170 40 1 0 1.702399 -0.835093 3.922809 41 1 0 0.112216 -0.075352 3.904659 42 1 0 1.559571 0.933879 3.913927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367316 0.000000 3 N 2.362402 1.339468 0.000000 4 C 2.713198 2.317342 1.346495 0.000000 5 C 2.370133 2.710268 2.361234 1.361135 0.000000 6 C 1.400184 2.412207 2.796244 2.414974 1.408467 7 C 2.580237 3.832457 4.323524 3.816176 2.561226 8 Si 3.250390 4.609538 5.516343 5.381440 4.300284 9 C 3.250241 4.395504 5.521653 5.743834 4.958805 10 C 5.031084 6.392785 7.208870 6.895845 5.675972 11 C 3.775591 4.967500 5.930070 5.943766 5.016962 12 Si 4.190743 5.256432 5.400144 4.521213 3.199862 13 C 5.630943 6.835526 7.157202 6.370225 5.046744 14 C 5.214211 6.084074 5.911686 4.769527 3.554657 15 C 4.433232 5.208454 5.172134 4.324344 3.321787 16 C 3.739035 2.470677 1.495452 2.457013 3.723989 17 H 1.062959 2.084302 3.300960 3.774464 3.356215 18 H 2.129987 1.068757 2.058043 3.269118 3.778323 19 H 3.781709 3.266487 2.061810 1.069459 2.129486 20 H 3.354366 3.773196 3.304634 2.082613 1.064495 21 H 3.084904 4.243946 4.649079 4.072916 2.846852 22 H 4.336826 5.459691 6.597818 6.811660 5.986096 23 H 3.078379 4.035944 5.293113 5.750012 5.163490 24 H 3.134099 4.157785 5.175644 5.372499 4.659327 25 H 5.589057 6.923226 7.862891 7.690072 6.540208 26 H 5.279476 6.604969 7.306466 6.883190 5.638163 27 H 5.658964 7.023824 7.770143 7.357974 6.083313 28 H 4.602465 5.752890 6.818142 6.937948 6.048967 29 H 4.390463 5.557495 6.354434 6.190744 5.186833 30 H 3.255254 4.268173 5.263171 5.445636 4.722149 31 H 6.460349 7.584189 7.770903 6.876903 5.596382 32 H 5.659489 6.898304 7.370093 6.740438 5.465344 33 H 6.055513 7.314056 7.684117 6.902570 5.545260 34 H 6.174536 7.018200 6.778241 5.581955 4.433586 35 H 5.532863 6.477771 6.407582 5.339551 4.112431 36 H 5.054017 5.713738 5.332235 4.094618 3.054709 37 H 5.519728 6.263673 6.139990 5.211650 4.256867 38 H 4.193781 4.712298 4.444425 3.527394 2.755227 39 H 4.309628 5.114517 5.280913 4.680038 3.770287 40 H 4.357060 3.182151 2.109736 2.714679 4.015672 41 H 3.906998 2.540941 2.106324 3.328584 4.466096 42 H 4.315463 3.128837 2.110215 2.778074 4.055460 6 7 8 9 10 6 C 0.000000 7 C 1.530382 0.000000 8 Si 2.972033 1.939088 0.000000 9 C 3.608924 3.162492 1.900945 0.000000 10 C 4.516945 3.121751 1.883464 3.002249 0.000000 11 C 3.754760 3.125232 1.882098 3.097559 3.116875 12 Si 2.904220 1.959531 3.319506 4.959669 3.823768 13 C 4.514446 3.222691 3.643857 5.480632 3.323949 14 C 3.819836 3.138234 4.757109 6.115304 4.953179 15 C 3.351088 3.136930 4.383780 5.996816 5.277940 16 C 4.291540 5.818642 6.961243 6.811849 8.679823 17 H 2.151741 2.817179 2.782024 2.442616 4.605275 18 H 3.388043 4.706910 5.172083 4.652302 6.986658 19 H 3.395082 4.688286 6.364421 6.779486 7.795375 20 H 2.157288 2.776562 4.686899 5.581725 5.791180 21 H 2.080285 1.100760 2.428984 3.256833 3.157924 22 H 4.643522 4.003942 2.470726 1.087373 2.914178 23 H 3.818743 3.729154 2.545046 1.087361 3.907431 24 H 3.457303 3.183366 2.530253 1.088118 3.505820 25 H 5.296422 4.022682 2.453667 2.984255 1.088036 26 H 4.624392 3.200975 2.508044 3.376072 1.088674 27 H 5.014432 3.555578 2.524269 3.956705 1.081981 28 H 4.739988 4.074661 2.481705 3.283341 3.312739 29 H 4.095565 3.344143 2.500694 4.053986 3.361823 30 H 3.516573 3.353957 2.506926 3.340685 4.068725 31 H 5.277485 4.125167 4.707790 6.555810 4.371393 32 H 4.736676 3.474922 3.395269 5.277820 3.120501 33 H 4.954130 3.514909 3.747792 5.436379 2.921445 34 H 4.776124 4.077369 5.579164 7.067934 5.609881 35 H 4.200960 3.321585 4.738501 5.947358 4.630299 36 H 3.690758 3.438083 5.264783 6.423903 5.717834 37 H 4.407405 4.076980 5.251148 6.958562 5.895537 38 H 3.169824 3.433445 4.911627 6.309413 6.018052 39 H 3.494664 3.306848 4.128416 5.741877 5.164890 40 H 4.755228 6.237075 7.507742 7.299563 9.126981 41 H 4.758039 6.262632 7.148531 6.761067 8.923214 42 H 4.743948 6.257691 7.455941 7.507666 9.193948 11 12 13 14 15 11 C 0.000000 12 Si 3.967447 0.000000 13 C 4.054304 1.879754 0.000000 14 C 5.762434 1.889387 3.008030 0.000000 15 C 4.286295 1.886816 3.017059 3.127900 0.000000 16 C 7.271185 6.824325 8.604509 7.220970 6.427029 17 H 3.216876 4.584893 5.747486 5.796048 4.953436 18 H 5.380241 6.225220 7.715460 7.127519 6.138424 19 H 6.923454 5.104215 6.979419 5.051996 4.772475 20 H 5.479950 2.791112 4.662901 2.700082 3.007988 21 H 4.001799 2.436580 3.600737 2.962813 3.937467 22 H 3.570121 5.656101 5.879508 6.782469 6.810885 23 H 3.135441 5.548666 6.173132 6.823875 6.298034 24 H 3.993738 5.074046 5.821273 5.930218 6.229926 25 H 3.464173 4.892663 4.329886 6.022587 6.270885 26 H 4.049497 3.840808 3.462808 4.558799 5.536349 27 H 3.238791 3.716442 2.712274 4.925452 5.058753 28 H 1.088044 4.945467 4.767665 6.715115 5.317504 29 H 1.087510 3.604685 3.423101 5.474160 3.717139 30 H 1.088485 4.327145 4.770429 6.106612 4.299590 31 H 4.949568 2.435520 1.089327 3.170178 3.124383 32 H 3.374384 2.520200 1.085406 3.991165 3.267128 33 H 4.505891 2.513180 1.084763 3.193117 3.991506 34 H 6.407271 2.467474 3.111453 1.088599 3.338384 35 H 6.015304 2.489814 3.235612 1.088887 4.064616 36 H 6.285913 2.559348 4.002984 1.085906 3.407970 37 H 5.079923 2.468228 3.112619 3.353125 1.088239 38 H 4.882756 2.543229 4.000726 3.380215 1.084966 39 H 3.591324 2.488387 3.266315 4.065382 1.088677 40 H 8.025730 7.210813 9.042778 7.340729 6.962389 41 H 7.379184 7.466051 9.172455 8.010805 7.114305 42 H 7.562739 7.021959 8.793729 7.455125 6.338401 16 17 18 19 20 16 C 0.000000 17 H 4.554954 0.000000 18 H 2.619034 2.416988 0.000000 19 H 2.588329 4.841981 4.114871 0.000000 20 H 4.539609 4.272579 4.840420 2.422905 0.000000 21 H 6.107879 3.338930 5.115013 4.866100 2.917011 22 H 7.867052 3.498694 5.649745 7.837758 6.542814 23 H 6.463994 2.072783 4.072205 6.811905 5.934003 24 H 6.427173 2.551976 4.458012 6.360732 5.274640 25 H 9.296505 4.989761 7.387209 8.634670 6.749737 26 H 8.774776 4.988207 7.265692 7.715760 5.638136 27 H 9.255427 5.299760 7.666329 8.210065 6.080165 28 H 8.111901 3.869884 6.022467 7.940779 6.538332 29 H 7.706320 4.034074 6.077422 7.087256 5.481498 30 H 6.506486 2.710136 4.583395 6.432427 5.336378 31 H 9.167750 6.668202 8.500859 7.362476 5.065260 32 H 8.814438 5.617289 7.685034 7.438995 5.256902 33 H 9.156835 6.102226 8.180912 7.525849 5.145438 34 H 8.035727 6.756050 8.068802 5.747865 3.505922 35 H 7.741105 6.012260 7.486459 5.676306 3.366599 36 H 6.531335 5.791843 6.776101 4.213678 2.063610 37 H 7.326388 6.032639 7.195465 5.514641 3.767974 38 H 5.584953 4.899164 5.663862 3.845554 2.458811 39 H 6.522127 4.661396 5.926859 5.257152 3.734269 40 H 1.079124 5.212850 3.392569 2.561871 4.696682 41 H 1.077651 4.521721 2.229808 3.624203 5.380657 42 H 1.079313 5.152657 3.308971 2.689108 4.767684 21 22 23 24 25 21 H 0.000000 22 H 3.992988 0.000000 23 H 4.012936 1.739246 0.000000 24 H 2.968575 1.746590 1.761215 0.000000 25 H 4.030343 2.513017 3.831378 3.599513 0.000000 26 H 2.870089 3.301083 4.407954 3.555122 1.748027 27 H 3.744346 3.892343 4.763620 4.528326 1.745404 28 H 4.837424 3.457840 3.228504 4.318703 3.323721 29 H 4.286304 4.499856 4.195042 4.880298 3.869102 30 H 4.314703 3.998655 3.064535 4.155654 4.415739 31 H 4.493363 6.967852 7.220726 6.877519 5.347929 32 H 4.050661 5.609868 5.869568 5.810566 3.994898 33 H 3.596692 5.684541 6.267573 5.707318 3.888088 34 H 3.998814 7.692595 7.776576 6.951830 6.686354 35 H 2.816511 6.495435 6.778552 5.674717 5.647264 36 H 3.211468 7.190751 7.051601 6.108548 6.763431 37 H 4.782994 7.711432 7.304675 7.212164 6.905343 38 H 4.171878 7.224401 6.519397 6.420766 7.000516 39 H 4.287100 6.532076 5.911006 6.142024 6.058221 40 H 6.354693 8.334015 7.050508 6.772990 9.764096 41 H 6.571472 7.774778 6.268605 6.407082 9.432648 42 H 6.665917 8.580555 7.140047 7.224059 9.860824 26 27 28 29 30 26 H 0.000000 27 H 1.755567 0.000000 28 H 4.351905 3.417914 0.000000 29 H 4.275724 3.138449 1.751492 0.000000 30 H 4.917750 4.279828 1.752138 1.753413 0.000000 31 H 4.459513 3.667222 5.659929 4.181741 5.600728 32 H 3.586075 2.353152 3.966642 2.607458 4.169338 33 H 2.816535 2.312655 5.093794 4.036685 5.338746 34 H 5.243158 5.395151 7.340673 5.958612 6.790173 35 H 4.024065 4.690344 6.879974 5.830811 6.475278 36 H 5.307930 5.818193 7.290939 6.088892 6.469893 37 H 6.122534 5.508599 6.047424 4.348790 5.179299 38 H 6.213837 5.937135 5.950625 4.470641 4.689670 39 H 5.628928 4.916806 4.577409 2.950153 3.516654 40 H 9.099482 9.741262 8.886789 8.463303 7.341048 41 H 9.081411 9.558583 8.115795 7.925673 6.548822 42 H 9.345212 9.670926 8.433625 7.880667 6.746507 31 32 33 34 35 31 H 0.000000 32 H 1.747523 0.000000 33 H 1.748190 1.759746 0.000000 34 H 2.890583 4.142380 3.340524 0.000000 35 H 3.535263 4.244697 3.046773 1.748577 0.000000 36 H 4.161607 4.921259 4.247634 1.746163 1.750890 37 H 2.832276 3.421962 4.117898 3.200119 4.332963 38 H 4.112252 4.312870 4.903097 3.668149 4.381149 39 H 3.493771 3.147046 4.289858 4.327726 4.903956 40 H 9.587508 9.360671 9.522207 8.158307 7.791578 41 H 9.810119 9.289036 9.702838 8.872291 8.475848 42 H 9.258947 8.981986 9.446631 8.166071 8.099477 36 37 38 39 40 36 H 0.000000 37 H 3.716547 0.000000 38 H 3.306362 1.748779 0.000000 39 H 4.401533 1.749755 1.753613 0.000000 40 H 6.545107 7.825230 6.091155 7.196928 0.000000 41 H 7.391374 8.063696 6.349183 7.081215 1.762447 42 H 6.755518 7.150841 5.414940 6.408298 1.774750 41 42 41 H 0.000000 42 H 1.764502 0.000000 Interatomic angles: C1-C2-N3=121.5611 C2-N3-C4=119.2556 N3-C4-C5=121.3985 C2-C1-C6=121.2902 C1-C6-C7=123.334 C6-C7-Si8=117.3948 C7-Si8-C9=110.8813 C7-Si8-C10=109.4964 C9-Si8-C10=104.9929 C7-Si8-C11=109.7352 C9-Si8-C11=109.9289 C10-Si8-C11=111.7329 C6-C7-Si12=112.0608 Si8-C7-Si12=116.74 C7-Si12-C13=114.1374 C7-Si12-C14=109.2314 C13-Si12-C14=105.8917 C7-Si12-C15=109.2712 C13-Si12-C15=106.4531 C14-Si12-C15=111.8528 C2-N3-C16=121.1727 C4-N3-C16=119.5717 C2-C1-H17=117.5593 C6-C1-H17=121.1459 C1-C2-H18=121.4532 N3-C2-H18=116.984 N3-C4-H19=116.7047 C5-C4-H19=121.8955 C4-C5-H20=117.7982 C6-C7-H21=103.2785 Si8-C7-H21=102.5585 Si12-C7-H21=101.8448 Si8-C9-H22=108.4525 Si8-C9-H23=113.9978 H22-C9-H23=106.2127 Si8-C9-H24=112.8221 H22-C9-H24=106.8059 H23-C9-H24=108.109 Si8-C10-H25=108.3339 Si8-C10-H26=112.3227 H25-C10-H26=106.8464 Si8-C10-H27=113.9394 H25-C10-H27=107.0903 H26-C10-H27=107.952 Si8-C11-H28=110.4764 Si8-C11-H29=111.9247 H28-C11-H29=107.2357 Si8-C11-H30=112.3431 H28-C11-H30=107.2233 H29-C11-H30=107.3748 Si12-C13-H31=107.2092 Si12-C13-H32=113.6945 H31-C13-H32=106.9423 Si12-C13-H33=113.1897 H31-C13-H33=107.0471 H32-C13-H33=108.3639 Si12-C14-H34=108.9168 Si12-C14-H35=110.5406 H34-C14-H35=106.8401 Si12-C14-H36=116.0385 H34-C14-H36=106.8382 H35-C14-H36=107.2366 Si12-C15-H37=109.1598 Si12-C15-H38=115.0074 H37-C15-H38=107.1626 Si12-C15-H39=110.6196 H37-C15-H39=106.9846 H38-C15-H39=107.5615 N3-C16-H40=108.9871 N3-C16-H41=108.8034 H40-C16-H41=109.6045 N3-C16-H42=109.0139 H40-C16-H42=110.619 H41-C16-H42=109.7799 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.628659 1.208611 0.076342 2 6 0 -2.990706 1.196063 0.195608 3 7 0 -3.700849 0.076383 0.005382 4 6 0 -3.059488 -1.062856 -0.316859 5 6 0 -1.704723 -1.102861 -0.442163 6 6 0 -0.914715 0.043709 -0.229927 7 6 0 0.595141 0.023705 -0.478937 8 14 0 1.591906 1.630082 -0.047571 9 6 0 0.799790 3.156844 -0.856979 10 6 0 3.316129 1.520383 -0.797543 11 6 0 1.657231 1.855245 1.819867 12 14 0 1.404548 -1.682903 0.042707 13 6 0 3.250388 -1.585564 0.384576 14 6 0 1.204415 -2.923615 -1.368096 15 6 0 0.597621 -2.293900 1.635072 16 6 0 -5.189759 0.070966 0.144992 17 1 0 -1.129415 2.133188 0.236945 18 1 0 -3.537504 2.081864 0.437706 19 1 0 -3.667404 -1.928401 -0.475019 20 1 0 -1.258732 -2.029536 -0.716960 21 1 0 0.669870 -0.016876 -1.576407 22 1 0 1.591981 3.844072 -1.144264 23 1 0 0.138782 3.714117 -0.197532 24 1 0 0.248420 2.915666 -1.763525 25 1 0 3.716983 2.528279 -0.882899 26 1 0 3.304366 1.099448 -1.801479 27 1 0 4.017350 0.948481 -0.204332 28 1 0 2.219131 2.751128 2.075800 29 1 0 2.144473 1.017392 2.313096 30 1 0 0.666728 1.959622 2.258969 31 1 0 3.569813 -2.573742 0.713371 32 1 0 3.511411 -0.889402 1.175355 33 1 0 3.835272 -1.338601 -0.494986 34 1 0 1.714406 -3.847426 -1.100647 35 1 0 1.679983 -2.551706 -2.274293 36 1 0 0.184187 -3.191009 -1.626604 37 1 0 1.109677 -3.192764 1.972866 38 1 0 -0.456110 -2.538239 1.550807 39 1 0 0.700776 -1.552901 2.425955 40 1 0 -5.626623 -0.303917 -0.767762 41 1 0 -5.525990 1.079925 0.319008 42 1 0 -5.462227 -0.554227 0.981540 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5549219 0.3046232 0.2271607 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1418.4241014547 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65804228 A.U. after 10 cycles Convg = 0.3915D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000478672 0.008024343 -0.000532742 2 6 0.000001957 -0.000015916 0.000000656 3 7 0.000012633 0.000014488 -0.000003069 4 6 -0.000001456 0.000017503 0.000004951 5 6 0.000004373 0.000032277 0.000017265 6 6 -0.000601754 -0.010054830 0.000661544 7 6 0.003819934 -0.002270920 0.000333302 8 14 0.000032429 0.000049652 -0.000083039 9 6 -0.000007309 -0.000016947 -0.000002635 10 6 0.000028897 -0.000009239 0.000013295 11 6 -0.000006989 -0.000009340 0.000017569 12 14 -0.002837999 0.004242313 -0.000426625 13 6 -0.000032765 -0.000035915 -0.000005677 14 6 -0.000003830 0.000000886 -0.000000860 15 6 -0.000027284 -0.000004579 0.000008989 16 6 -0.000007514 -0.000009421 -0.000000082 17 1 0.000012203 -0.000006676 0.000015228 18 1 -0.000000288 0.000002338 0.000001480 19 1 -0.000001046 -0.000002712 -0.000000566 20 1 -0.000007619 0.000015044 -0.000005021 21 1 0.000083712 0.000038443 -0.000000528 22 1 0.000003953 0.000005490 0.000010701 23 1 -0.000000278 -0.000001957 0.000004106 24 1 -0.000006771 -0.000002662 0.000006374 25 1 0.000017622 0.000002832 -0.000008470 26 1 0.000013696 0.000006013 -0.000005262 27 1 0.000057596 0.000047487 -0.000015268 28 1 -0.000001365 0.000003993 0.000002088 29 1 0.000014286 0.000003676 -0.000004909 30 1 0.000011092 0.000005939 0.000009592 31 1 -0.000013023 -0.000003461 -0.000006987 32 1 -0.000023679 -0.000008454 -0.000001018 33 1 -0.000032754 -0.000035368 -0.000025017 34 1 0.000000821 0.000003632 0.000002728 35 1 0.000009139 -0.000002610 -0.000000880 36 1 -0.000014696 -0.000005104 -0.000006037 37 1 -0.000000072 -0.000013776 0.000001379 38 1 -0.000001064 -0.000021658 0.000024314 39 1 -0.000015497 0.000013702 -0.000000712 40 1 -0.000000884 -0.000000013 -0.000000981 41 1 -0.000001894 0.000003125 0.000001264 42 1 0.000002159 -0.000001615 -0.000000440 ------------------------------------------------------------------- Cartesian Forces: Max 0.010054830 RMS 0.001299989 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000015( 1) 3 N 2 0.000006( 2) 1 0.000057( 42) 4 C 3 -0.000013( 3) 2 0.000007( 43) 1 0.000270( 82) 0 5 C 4 -0.000012( 4) 3 -0.000024( 44) 2 0.000102( 83) 0 6 C 1 0.000015( 5) 2 0.000038( 45) 3 0.000313( 84) 0 7 C 6 0.000063( 6) 1 0.000157( 46) 2 0.000165( 85) 0 8 Si 7 -0.000101( 7) 6 0.000768( 47) 1 0.000343( 86) 0 9 C 8 0.000024( 8) 7 -0.000030( 48) 6 0.000020( 87) 0 10 C 8 0.000017( 9) 7 -0.000424( 49) 6 -0.000300( 88) 0 11 C 8 0.000000( 10) 7 -0.000128( 50) 6 -0.000015( 89) 0 12 Si 7 -0.000179( 11) 6 0.000680( 51) 1 -0.017763( 90) 0 13 C 12 0.000027( 12) 7 -0.000519( 52) 6 -0.000116( 91) 0 14 C 12 -0.000005( 13) 7 -0.000018( 53) 6 0.000016( 92) 0 15 C 12 -0.000011( 14) 7 -0.000214( 54) 6 0.000053( 93) 0 16 C 3 0.000000( 15) 2 -0.000019( 55) 1 0.000012( 94) 0 17 H 1 -0.000018( 16) 2 -0.000016( 56) 3 -0.000012( 95) 0 18 H 2 0.000001( 17) 1 0.000002( 57) 6 -0.000004( 96) 0 19 H 4 -0.000001( 18) 3 0.000000( 58) 2 0.000005( 97) 0 20 H 5 -0.000005( 19) 4 0.000016( 59) 3 -0.000026( 98) 0 21 H 7 -0.000015( 20) 6 0.000010( 60) 1 -0.000184( 99) 0 22 H 9 -0.000012( 21) 8 0.000004( 61) 7 -0.000006( 100) 0 23 H 9 0.000002( 22) 8 0.000005( 62) 7 -0.000006( 101) 0 24 H 9 0.000002( 23) 8 0.000017( 63) 7 0.000008( 102) 0 25 H 10 -0.000013( 24) 8 0.000030( 64) 7 0.000006( 103) 0 26 H 10 0.000003( 25) 8 0.000008( 65) 7 -0.000028( 104) 0 27 H 10 0.000065( 26) 8 -0.000040( 66) 7 0.000065( 105) 0 28 H 11 0.000000( 27) 8 0.000009( 67) 7 0.000003( 106) 0 29 H 11 0.000014( 28) 8 -0.000015( 68) 7 -0.000004( 107) 0 30 H 11 0.000009( 29) 8 -0.000002( 69) 7 0.000025( 108) 0 31 H 13 -0.000011( 30) 12 0.000022( 70) 7 -0.000002( 109) 0 32 H 13 0.000014( 31) 12 -0.000010( 71) 7 -0.000038( 110) 0 33 H 13 0.000045( 32) 12 0.000002( 72) 7 0.000058( 111) 0 34 H 14 0.000001( 33) 12 -0.000004( 73) 7 0.000008( 112) 0 35 H 14 0.000001( 34) 12 0.000019( 74) 7 0.000006( 113) 0 36 H 14 -0.000009( 35) 12 -0.000012( 75) 7 0.000024( 114) 0 37 H 15 -0.000008( 36) 12 -0.000018( 76) 7 -0.000014( 115) 0 38 H 15 0.000026( 37) 12 -0.000039( 77) 7 -0.000013( 116) 0 39 H 15 0.000021( 38) 12 0.000004( 78) 7 -0.000003( 117) 0 40 H 16 -0.000001( 39) 3 -0.000002( 79) 2 -0.000001( 118) 0 41 H 16 0.000002( 40) 3 0.000001( 80) 2 -0.000006( 119) 0 42 H 16 -0.000001( 41) 3 -0.000001( 81) 2 -0.000005( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.017763344 RMS 0.001627050 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 28 out of a maximum of 130 on scan point 6 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 24 23 25 26 27 28 Trust test= 2.35D-01 RLast= 7.61D-02 DXMaxT set to 5.00D-02 Eigenvalues --- 0.00006 0.00159 0.00203 0.00305 0.00366 Eigenvalues --- 0.00457 0.00708 0.02012 0.03330 0.03624 Eigenvalues --- 0.04126 0.05420 0.07500 0.07625 0.07762 Eigenvalues --- 0.07818 0.07858 0.08028 0.08120 0.08178 Eigenvalues --- 0.08205 0.08521 0.08735 0.08941 0.09239 Eigenvalues --- 0.09461 0.10377 0.12202 0.12426 0.15668 Eigenvalues --- 0.16745 0.17270 0.17776 0.18323 0.18446 Eigenvalues --- 0.18644 0.19131 0.19543 0.19824 0.19999 Eigenvalues --- 0.20374 0.20532 0.20877 0.21768 0.22195 Eigenvalues --- 0.23037 0.24274 0.24377 0.26039 0.28271 Eigenvalues --- 0.29870 0.30037 0.30175 0.30354 0.31086 Eigenvalues --- 0.31290 0.31441 0.31690 0.31990 0.32338 Eigenvalues --- 0.32489 0.32648 0.32835 0.33421 0.33633 Eigenvalues --- 0.33733 0.34034 0.34111 0.34357 0.34989 Eigenvalues --- 0.35115 0.35159 0.35802 0.36400 0.37359 Eigenvalues --- 0.37641 0.38302 0.38320 0.38350 0.38398 Eigenvalues --- 0.38423 0.38482 0.38512 0.38524 0.38564 Eigenvalues --- 0.38614 0.38753 0.38877 0.39069 0.39184 Eigenvalues --- 0.39293 0.39484 0.39501 0.39741 0.40287 Eigenvalues --- 0.40701 0.40922 0.41155 0.41247 0.41318 Eigenvalues --- 0.41620 0.43703 0.44604 0.44743 0.47259 Eigenvalues --- 0.48057 0.48565 0.49279 0.51831 0.56217 Eigenvalues --- 0.57895 0.59832 0.61784 0.74004 0.81080 Eigenvalues --- 0.83893 2.07149 3.46302 24.159481000.00000 RFO step: Lambda=-9.39602054D-06. Quartic linear search produced a step of -0.43789. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.143 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.58385 0.00002 -0.00006 0.00007 0.00001 2.58386 r2 2.53123 0.00001 0.00006 -0.00010 -0.00004 2.53119 r3 2.54451 -0.00001 -0.00006 0.00008 0.00002 2.54453 r4 2.57217 -0.00001 0.00004 -0.00007 -0.00003 2.57215 r5 2.64596 0.00001 0.00007 -0.00008 -0.00001 2.64595 r6 2.89200 0.00006 -0.00003 -0.00004 -0.00007 2.89193 r7 3.66435 -0.00010 -0.00008 0.00002 -0.00006 3.66429 r8 3.59227 0.00002 0.00002 -0.00004 -0.00002 3.59224 r9 3.55923 0.00002 0.00004 0.00005 0.00009 3.55932 r10 3.55665 0.00000 0.00000 -0.00001 -0.00002 3.55663 r11 3.70298 -0.00018 -0.00009 -0.00004 -0.00013 3.70285 r12 3.55222 0.00003 0.00001 0.00003 0.00004 3.55226 r13 3.57042 -0.00001 0.00002 0.00002 0.00004 3.57046 r14 3.56557 -0.00001 -0.00006 -0.00004 -0.00010 3.56547 r15 2.82599 0.00000 0.00000 0.00000 0.00000 2.82599 r16 2.00870 -0.00002 0.00001 -0.00002 -0.00001 2.00869 r17 2.01966 0.00000 0.00001 -0.00002 0.00000 2.01965 r18 2.02099 0.00000 -0.00002 0.00002 0.00000 2.02099 r19 2.01160 -0.00001 -0.00001 -0.00002 -0.00003 2.01157 r20 2.08013 -0.00002 -0.00001 -0.00001 -0.00002 2.08012 r21 2.05484 -0.00001 -0.00001 0.00000 -0.00001 2.05482 r22 2.05481 0.00000 0.00000 -0.00001 -0.00001 2.05480 r23 2.05625 0.00000 0.00000 0.00001 0.00001 2.05626 r24 2.05609 -0.00001 -0.00002 -0.00002 -0.00004 2.05605 r25 2.05730 0.00000 0.00000 0.00001 0.00001 2.05730 r26 2.04465 0.00006 0.00003 0.00001 0.00004 2.04469 r27 2.05611 0.00000 0.00000 0.00000 0.00000 2.05610 r28 2.05510 0.00001 0.00000 -0.00001 -0.00001 2.05509 r29 2.05694 0.00001 0.00001 0.00001 0.00002 2.05696 r30 2.05853 -0.00001 -0.00001 -0.00002 -0.00003 2.05850 r31 2.05112 0.00001 0.00000 -0.00001 -0.00001 2.05111 r32 2.04990 0.00004 0.00002 0.00004 0.00006 2.04996 r33 2.05715 0.00000 0.00001 0.00001 0.00002 2.05717 r34 2.05770 0.00000 0.00000 -0.00001 -0.00002 2.05768 r35 2.05206 -0.00001 -0.00003 -0.00001 -0.00004 2.05202 r36 2.05647 -0.00001 0.00000 -0.00001 -0.00001 2.05646 r37 2.05029 0.00003 0.00004 0.00006 0.00010 2.05039 r38 2.05730 0.00002 -0.00003 -0.00004 -0.00006 2.05724 r39 2.03925 0.00000 -0.00006 0.00009 0.00003 2.03928 r40 2.03647 0.00000 0.00002 -0.00003 -0.00001 2.03646 r41 2.03961 0.00000 0.00004 -0.00006 -0.00002 2.03958 a1 2.12164 0.00006 0.00000 0.00000 0.00001 2.12165 a2 2.08140 0.00001 -0.00001 0.00000 -0.00001 2.08139 a3 2.11880 -0.00002 0.00000 -0.00001 0.00000 2.11880 a4 2.11691 0.00004 0.00002 0.00003 0.00005 2.11696 a5 2.15259 0.00016 -0.00001 0.00012 0.00011 2.15270 a6 2.04893 0.00077 0.00035 0.00072 0.00106 2.04999 a7 1.93524 -0.00003 -0.00013 0.00022 0.00009 1.93533 a8 1.91107 -0.00042 -0.00020 -0.00045 -0.00065 1.91042 a9 1.91524 -0.00013 0.00005 0.00012 0.00016 1.91540 a10 1.95583 0.00068 0.00011 0.00008 0.00020 1.95603 a11 1.99207 -0.00052 -0.00032 -0.00052 -0.00084 1.99123 a12 1.90645 -0.00002 0.00027 0.00046 0.00072 1.90717 a13 1.90714 -0.00021 -0.00013 -0.00018 -0.00030 1.90684 a14 2.11486 -0.00002 -0.00026 0.00033 0.00007 2.11494 a15 2.05180 -0.00002 0.00001 -0.00001 0.00000 2.05180 a16 2.11976 0.00000 0.00003 -0.00005 -0.00002 2.11974 a17 2.03688 0.00000 0.00005 -0.00006 -0.00001 2.03687 a18 2.05597 0.00002 0.00000 0.00004 0.00004 2.05601 a19 1.80255 0.00001 0.00000 -0.00001 -0.00001 1.80254 a20 1.89285 0.00000 0.00005 -0.00003 0.00002 1.89287 a21 1.98964 0.00000 -0.00001 0.00011 0.00010 1.98973 a22 1.96912 0.00002 -0.00001 -0.00004 -0.00005 1.96907 a23 1.89078 0.00003 0.00017 0.00020 0.00037 1.89116 a24 1.96040 0.00001 0.00003 -0.00006 -0.00004 1.96036 a25 1.98862 -0.00004 -0.00018 -0.00009 -0.00027 1.98835 a26 1.92818 0.00001 0.00001 -0.00001 0.00000 1.92818 a27 1.95346 -0.00001 -0.00001 0.00009 0.00007 1.95353 a28 1.96076 0.00000 -0.00001 -0.00009 -0.00010 1.96066 a29 1.87115 0.00002 0.00011 0.00011 0.00022 1.87137 a30 1.98434 -0.00001 -0.00001 0.00005 0.00004 1.98438 a31 1.97553 0.00000 -0.00008 -0.00014 -0.00022 1.97531 a32 1.90096 0.00000 -0.00015 -0.00026 -0.00040 1.90055 a33 1.92930 0.00002 0.00012 0.00040 0.00053 1.92983 a34 2.02525 -0.00001 0.00006 -0.00017 -0.00011 2.02514 a35 1.90520 -0.00002 0.00012 0.00009 0.00021 1.90541 a36 2.00726 -0.00004 -0.00033 -0.00046 -0.00079 2.00647 a37 1.93068 0.00000 0.00013 0.00034 0.00046 1.93114 a38 1.90218 0.00000 -0.00008 0.00012 0.00004 1.90222 a39 1.89898 0.00000 0.00003 -0.00003 0.00000 1.89897 a40 1.90265 0.00000 0.00007 -0.00010 -0.00003 1.90262 d1 -0.00530 0.00027 0.00012 -0.00015 -0.00003 -0.00533 d2 0.00979 0.00010 -0.00015 0.00011 -0.00004 0.00975 d3 -0.01777 0.00031 0.00009 0.00006 0.00015 -0.01762 d4 3.05778 0.00017 0.00021 0.00028 0.00048 3.05826 d6 5.38422 0.00002 -0.00002 0.00057 0.00055 5.38477 d7 3.37027 -0.00030 -0.00024 0.00048 0.00024 3.37051 d8 1.22389 -0.00002 -0.00013 0.00052 0.00039 1.22428 d10 3.52316 -0.00012 -0.00066 -0.00143 -0.00209 3.52107 d11 1.45841 0.00002 -0.00040 -0.00127 -0.00167 1.45674 d12 5.60085 0.00005 -0.00028 -0.00102 -0.00130 5.59955 d13 3.13601 0.00001 -0.00152 0.00236 0.00084 3.13685 d14 3.13717 -0.00001 -0.00006 0.00016 0.00010 3.13727 d15 3.13212 0.00000 0.00007 -0.00009 -0.00001 3.13210 d16 3.15853 0.00000 -0.00008 0.00012 0.00004 3.15857 d17 3.16133 -0.00003 0.00004 -0.00007 -0.00002 3.16131 d18 4.51790 -0.00018 -0.00015 -0.00006 -0.00021 4.51769 d19 3.75154 -0.00001 0.00017 -0.00292 -0.00275 3.74879 d20 1.69062 -0.00001 0.00014 -0.00289 -0.00275 1.68787 d21 5.81287 0.00001 0.00023 -0.00292 -0.00269 5.81019 d22 2.77187 0.00001 -0.00073 0.00037 -0.00036 2.77151 d23 0.71620 -0.00003 -0.00088 0.00026 -0.00062 0.71558 d24 4.85001 0.00006 -0.00069 0.00048 -0.00021 4.84980 d25 3.13609 0.00000 0.00091 0.00034 0.00124 3.13734 d26 1.05178 0.00000 0.00091 0.00028 0.00119 1.05297 d27 5.22495 0.00002 0.00094 0.00028 0.00122 5.22617 d28 3.08982 0.00000 0.00066 0.00031 0.00096 3.09078 d29 1.03078 -0.00004 0.00057 0.00020 0.00077 1.03155 d30 5.14600 0.00006 0.00071 0.00033 0.00104 5.14705 d31 3.07499 0.00001 0.00023 -0.00295 -0.00272 3.07228 d32 1.03133 0.00001 0.00029 -0.00301 -0.00272 1.02861 d33 5.17892 0.00002 0.00012 -0.00341 -0.00330 5.17563 d34 3.23194 -0.00001 -0.00157 0.00154 -0.00004 3.23190 d35 1.12970 -0.00001 -0.00149 0.00181 0.00032 1.13002 d36 5.28202 0.00000 -0.00134 0.00187 0.00052 5.28254 d37 2.17065 0.00000 0.01900 -0.02838 -0.00938 2.16127 d38 6.36867 -0.00001 0.01941 -0.02901 -0.00960 6.35907 d39 4.27951 -0.00001 0.01886 -0.02821 -0.00935 4.27017 d5 6.47194 0.00034 0.00025 0.00049 0.00074 6.47267 d9 2.61799 -0.01776 0.00000 0.00000 0.00000 2.61799 Item Value Threshold Converged? Maximum Force 0.000768 0.002500 YES RMS Force 0.000134 0.001667 YES Maximum Displacement 0.009599 0.010000 YES RMS Displacement 0.001681 0.006667 YES Predicted change in Energy=-1.886084D-06 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! r1 1.3673 -DE/DX = 0.0 ! ! r2 1.3395 -DE/DX = 0.0 ! ! r3 1.3465 -DE/DX = 0.0 ! ! r4 1.3611 -DE/DX = 0.0 ! ! r5 1.4002 -DE/DX = 0.0 ! ! r6 1.5304 -DE/DX = 0.0001 ! ! r7 1.9391 -DE/DX = -0.0001 ! ! r8 1.9009 -DE/DX = 0.0 ! ! r9 1.8835 -DE/DX = 0.0 ! ! r10 1.8821 -DE/DX = 0.0 ! ! r11 1.9595 -DE/DX = -0.0002 ! ! r12 1.8798 -DE/DX = 0.0 ! ! r13 1.8894 -DE/DX = 0.0 ! ! r14 1.8868 -DE/DX = 0.0 ! ! r15 1.4955 -DE/DX = 0.0 ! ! r16 1.063 -DE/DX = 0.0 ! ! r17 1.0688 -DE/DX = 0.0 ! ! r18 1.0695 -DE/DX = 0.0 ! ! r19 1.0645 -DE/DX = 0.0 ! ! r20 1.1008 -DE/DX = 0.0 ! ! r21 1.0874 -DE/DX = 0.0 ! ! r22 1.0874 -DE/DX = 0.0 ! ! r23 1.0881 -DE/DX = 0.0 ! ! r24 1.088 -DE/DX = 0.0 ! ! r25 1.0887 -DE/DX = 0.0 ! ! r26 1.082 -DE/DX = 0.0001 ! ! r27 1.088 -DE/DX = 0.0 ! ! r28 1.0875 -DE/DX = 0.0 ! ! r29 1.0885 -DE/DX = 0.0 ! ! r30 1.0893 -DE/DX = 0.0 ! ! r31 1.0854 -DE/DX = 0.0 ! ! r32 1.0848 -DE/DX = 0.0 ! ! r33 1.0886 -DE/DX = 0.0 ! ! r34 1.0889 -DE/DX = 0.0 ! ! r35 1.0859 -DE/DX = 0.0 ! ! r36 1.0882 -DE/DX = 0.0 ! ! r37 1.085 -DE/DX = 0.0 ! ! r38 1.0887 -DE/DX = 0.0 ! ! r39 1.0791 -DE/DX = 0.0 ! ! r40 1.0777 -DE/DX = 0.0 ! ! r41 1.0793 -DE/DX = 0.0 ! ! a1 121.5611 -DE/DX = 0.0001 ! ! a2 119.2556 -DE/DX = 0.0 ! ! a3 121.3985 -DE/DX = 0.0 ! ! a4 121.2902 -DE/DX = 0.0 ! ! a5 123.334 -DE/DX = 0.0002 ! ! a6 117.3948 -DE/DX = 0.0008 ! ! a7 110.8813 -DE/DX = 0.0 ! ! a8 109.4964 -DE/DX = -0.0004 ! ! a9 109.7352 -DE/DX = -0.0001 ! ! a10 112.0608 -DE/DX = 0.0007 ! ! a11 114.1374 -DE/DX = -0.0005 ! ! a12 109.2314 -DE/DX = 0.0 ! ! a13 109.2712 -DE/DX = -0.0002 ! ! a14 121.1727 -DE/DX = 0.0 ! ! a15 117.5593 -DE/DX = 0.0 ! ! a16 121.4532 -DE/DX = 0.0 ! ! a17 116.7047 -DE/DX = 0.0 ! ! a18 117.7982 -DE/DX = 0.0 ! ! a19 103.2785 -DE/DX = 0.0 ! ! a20 108.4525 -DE/DX = 0.0 ! ! a21 113.9978 -DE/DX = 0.0 ! ! a22 112.8221 -DE/DX = 0.0 ! ! a23 108.3339 -DE/DX = 0.0 ! ! a24 112.3227 -DE/DX = 0.0 ! ! a25 113.9394 -DE/DX = 0.0 ! ! a26 110.4764 -DE/DX = 0.0 ! ! a27 111.9247 -DE/DX = 0.0 ! ! a28 112.3431 -DE/DX = 0.0 ! ! a29 107.2092 -DE/DX = 0.0 ! ! a30 113.6945 -DE/DX = 0.0 ! ! a31 113.1897 -DE/DX = 0.0 ! ! a32 108.9168 -DE/DX = 0.0 ! ! a33 110.5406 -DE/DX = 0.0 ! ! a34 116.0385 -DE/DX = 0.0 ! ! a35 109.1598 -DE/DX = 0.0 ! ! a36 115.0074 -DE/DX = 0.0 ! ! a37 110.6196 -DE/DX = 0.0 ! ! a38 108.9871 -DE/DX = 0.0 ! ! a39 108.8034 -DE/DX = 0.0 ! ! a40 109.0139 -DE/DX = 0.0 ! ! d1 -0.3039 -DE/DX = 0.0003 ! ! d2 0.5608 -DE/DX = 0.0001 ! ! d3 -1.0182 -DE/DX = 0.0003 ! ! d4 175.198 -DE/DX = 0.0002 ! ! d6 308.4932 -DE/DX = 0.0 ! ! d7 193.1023 -DE/DX = -0.0003 ! ! d8 70.1236 -DE/DX = 0.0 ! ! d10 201.8622 -DE/DX = -0.0001 ! ! d11 83.5608 -DE/DX = 0.0 ! ! d12 320.9049 -DE/DX = 0.0001 ! ! d13 179.68 -DE/DX = 0.0 ! ! d14 179.7466 -DE/DX = 0.0 ! ! d15 179.457 -DE/DX = 0.0 ! ! d16 180.9704 -DE/DX = 0.0 ! ! d17 181.1311 -DE/DX = 0.0 ! ! d18 258.8566 -DE/DX = -0.0002 ! ! d19 214.9471 -DE/DX = 0.0 ! ! d20 96.8653 -DE/DX = 0.0 ! ! d21 333.0532 -DE/DX = 0.0 ! ! d22 158.8166 -DE/DX = 0.0 ! ! d23 41.0352 -DE/DX = 0.0 ! ! d24 277.8849 -DE/DX = 0.0001 ! ! d25 179.685 -DE/DX = 0.0 ! ! d26 60.2626 -DE/DX = 0.0 ! ! d27 299.3678 -DE/DX = 0.0 ! ! d28 177.0334 -DE/DX = 0.0 ! ! d29 59.0591 -DE/DX = 0.0 ! ! d30 294.8443 -DE/DX = 0.0001 ! ! d31 176.1842 -DE/DX = 0.0 ! ! d32 59.0909 -DE/DX = 0.0 ! ! d33 296.7304 -DE/DX = 0.0 ! ! d34 185.1764 -DE/DX = 0.0 ! ! d35 64.727 -DE/DX = 0.0 ! ! d36 302.6374 -DE/DX = 0.0 ! ! d37 124.3693 -DE/DX = 0.0 ! ! d38 364.8977 -DE/DX = 0.0 ! ! d39 245.1981 -DE/DX = 0.0 ! ! d5 370.8147 -DE/DX = 0.0003 ! ! d9 150.0 -DE/DX = -0.0178 ! ------------------------------------------------------------------------ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.367316( 1) 3 3 N 2 1.339468( 2) 1 121.561( 42) 4 4 C 3 1.346495( 3) 2 119.256( 43) 1 -0.304( 82) 0 5 5 C 4 1.361135( 4) 3 121.398( 44) 2 0.561( 83) 0 6 6 C 1 1.400184( 5) 2 121.290( 45) 3 -1.018( 84) 0 7 7 C 6 1.530382( 6) 1 123.334( 46) 2 175.198( 85) 0 8 8 Si 7 1.939088( 7) 6 117.395( 47) 1 370.815( 86) 0 9 9 C 8 1.900945( 8) 7 110.881( 48) 6 308.493( 87) 0 10 10 C 8 1.883464( 9) 7 109.496( 49) 6 193.102( 88) 0 11 11 C 8 1.882098( 10) 7 109.735( 50) 6 70.124( 89) 0 12 12 Si 7 1.959531( 11) 6 112.061( 51) 1 165.000( 90) 0 13 13 C 12 1.879754( 12) 7 114.137( 52) 6 201.862( 91) 0 14 14 C 12 1.889387( 13) 7 109.231( 53) 6 83.561( 92) 0 15 15 C 12 1.886816( 14) 7 109.271( 54) 6 320.905( 93) 0 16 16 C 3 1.495452( 15) 2 121.173( 55) 1 179.680( 94) 0 17 17 H 1 1.062959( 16) 2 117.559( 56) 3 179.747( 95) 0 18 18 H 2 1.068757( 17) 1 121.453( 57) 6 179.457( 96) 0 19 19 H 4 1.069459( 18) 3 116.705( 58) 2 180.970( 97) 0 20 20 H 5 1.064495( 19) 4 117.798( 59) 3 181.131( 98) 0 21 21 H 7 1.100760( 20) 6 103.279( 60) 1 258.857( 99) 0 22 22 H 9 1.087373( 21) 8 108.453( 61) 7 214.947(100) 0 23 23 H 9 1.087361( 22) 8 113.998( 62) 7 96.865(101) 0 24 24 H 9 1.088118( 23) 8 112.822( 63) 7 333.053(102) 0 25 25 H 10 1.088036( 24) 8 108.334( 64) 7 158.817(103) 0 26 26 H 10 1.088674( 25) 8 112.323( 65) 7 41.035(104) 0 27 27 H 10 1.081981( 26) 8 113.939( 66) 7 277.885(105) 0 28 28 H 11 1.088044( 27) 8 110.476( 67) 7 179.685(106) 0 29 29 H 11 1.087510( 28) 8 111.925( 68) 7 60.263(107) 0 30 30 H 11 1.088485( 29) 8 112.343( 69) 7 299.368(108) 0 31 31 H 13 1.089327( 30) 12 107.209( 70) 7 177.033(109) 0 32 32 H 13 1.085406( 31) 12 113.695( 71) 7 59.059(110) 0 33 33 H 13 1.084763( 32) 12 113.190( 72) 7 294.844(111) 0 34 34 H 14 1.088599( 33) 12 108.917( 73) 7 176.184(112) 0 35 35 H 14 1.088887( 34) 12 110.541( 74) 7 59.091(113) 0 36 36 H 14 1.085906( 35) 12 116.039( 75) 7 296.730(114) 0 37 37 H 15 1.088239( 36) 12 109.160( 76) 7 185.176(115) 0 38 38 H 15 1.084966( 37) 12 115.007( 77) 7 64.727(116) 0 39 39 H 15 1.088677( 38) 12 110.620( 78) 7 302.637(117) 0 40 40 H 16 1.079124( 39) 3 108.987( 79) 2 124.369(118) 0 41 41 H 16 1.077651( 40) 3 108.803( 80) 2 364.898(119) 0 42 42 H 16 1.079313( 41) 3 109.014( 81) 2 245.198(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.367316 3 7 0 1.141337 0.000000 2.068404 4 6 0 2.316905 -0.006232 1.411862 5 6 0 2.369568 -0.001155 0.051755 6 6 0 1.196334 0.021261 -0.727218 7 6 0 1.255137 -0.084745 -2.252792 8 14 0 -0.416980 0.067277 -3.222830 9 6 0 -1.719736 -1.124431 -2.518378 10 6 0 -0.162561 -0.487000 -5.004819 11 6 0 -1.048578 1.837646 -3.127080 12 14 0 3.004262 0.444023 -2.960414 13 6 0 2.977855 0.962089 -4.767175 14 6 0 4.186216 -1.026662 -2.861137 15 6 0 3.646544 1.928098 -1.988267 16 6 0 1.131207 0.007145 3.563804 17 1 0 -0.942338 -0.004168 -0.491796 18 1 0 -0.911690 -0.007561 1.924996 19 1 0 3.202244 -0.022160 2.011582 20 1 0 3.329367 -0.025138 -0.407984 21 1 0 1.535668 -1.135527 -2.422588 22 1 0 -2.334936 -1.485935 -3.338882 23 1 0 -2.401728 -0.664096 -1.807511 24 1 0 -1.279147 -2.000066 -2.045995 25 1 0 -1.130980 -0.757051 -5.420822 26 1 0 0.469253 -1.370652 -5.076808 27 1 0 0.257389 0.276392 -5.646346 28 1 0 -1.984570 1.937873 -3.672712 29 1 0 -0.344999 2.543854 -3.561734 30 1 0 -1.236896 2.154982 -2.103051 31 1 0 3.986891 1.280785 -5.025851 32 1 0 2.319344 1.800507 -4.970947 33 1 0 2.717915 0.151946 -5.440086 34 1 0 5.134778 -0.748498 -3.317099 35 1 0 3.797050 -1.868746 -3.431329 36 1 0 4.411645 -1.390520 -1.863149 37 1 0 4.572796 2.277407 -2.440266 38 1 0 3.854180 1.735309 -0.940950 39 1 0 2.938250 2.753470 -2.036204 40 1 0 1.702399 -0.835093 3.922809 41 1 0 0.112216 -0.075352 3.904659 42 1 0 1.559571 0.933879 3.913927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367316 0.000000 3 N 2.362402 1.339468 0.000000 4 C 2.713198 2.317342 1.346495 0.000000 5 C 2.370133 2.710268 2.361234 1.361135 0.000000 6 C 1.400184 2.412207 2.796244 2.414974 1.408467 7 C 2.580237 3.832457 4.323524 3.816176 2.561226 8 Si 3.250390 4.609538 5.516343 5.381440 4.300284 9 C 3.250241 4.395504 5.521653 5.743834 4.958805 10 C 5.031084 6.392785 7.208870 6.895845 5.675972 11 C 3.775591 4.967500 5.930070 5.943766 5.016962 12 Si 4.241085 5.286965 5.381139 4.448818 3.110335 13 C 5.702560 6.886596 7.143077 6.289276 4.951761 14 C 5.173446 6.038067 5.884361 4.774319 3.582850 15 C 4.579088 5.317403 5.142976 4.131639 3.084537 16 C 3.739035 2.470677 1.495452 2.457013 3.723989 17 H 1.062959 2.084302 3.300960 3.774464 3.356215 18 H 2.129987 1.068757 2.058043 3.269118 3.778323 19 H 3.781709 3.266487 2.061810 1.069459 2.129486 20 H 3.354366 3.773196 3.304634 2.082613 1.064495 21 H 3.084904 4.243946 4.649079 4.072916 2.846852 22 H 4.336826 5.459691 6.597818 6.811660 5.986096 23 H 3.078379 4.035944 5.293113 5.750012 5.163490 24 H 3.134099 4.157785 5.175644 5.372499 4.659327 25 H 5.589057 6.923226 7.862891 7.690072 6.540208 26 H 5.279476 6.604969 7.306466 6.883190 5.638163 27 H 5.658964 7.023824 7.770143 7.357974 6.083313 28 H 4.602465 5.752890 6.818142 6.937948 6.048967 29 H 4.390463 5.557495 6.354434 6.190744 5.186833 30 H 3.255254 4.268173 5.263171 5.445636 4.722149 31 H 6.541780 7.642531 7.750228 6.774172 5.480984 32 H 5.773344 6.985325 7.360842 6.633593 5.336295 33 H 6.083147 7.331498 7.673728 6.865494 5.505007 34 H 6.158681 6.990704 6.746219 5.554677 4.422001 35 H 5.448286 6.398187 6.386868 5.395951 4.202080 36 H 4.986731 5.641991 5.299583 4.126729 3.125264 37 H 5.661443 6.371399 6.106521 5.014273 4.031901 38 H 4.330287 4.816025 4.407611 3.306343 2.490953 39 H 4.512321 5.272462 5.259116 4.459953 3.502989 40 H 4.357060 3.182151 2.109736 2.714679 4.015672 41 H 3.906998 2.540941 2.106324 3.328584 4.466096 42 H 4.315463 3.128837 2.110215 2.778074 4.055460 6 7 8 9 10 6 C 0.000000 7 C 1.530382 0.000000 8 Si 2.972033 1.939088 0.000000 9 C 3.608924 3.162492 1.900945 0.000000 10 C 4.516945 3.121751 1.883464 3.002249 0.000000 11 C 3.754760 3.125232 1.882098 3.097559 3.116875 12 Si 2.904220 1.959531 3.451913 4.997160 3.882675 13 C 4.514446 3.222691 3.835440 5.610527 3.466778 14 C 3.819836 3.138234 4.745202 5.916698 4.878367 15 C 3.351088 3.136930 4.636705 6.196443 5.426008 16 C 4.291540 5.818642 6.961243 6.811849 8.679823 17 H 2.151741 2.817179 2.782024 2.442616 4.605275 18 H 3.388043 4.706910 5.172083 4.652302 6.986658 19 H 3.395082 4.688286 6.364421 6.779486 7.795375 20 H 2.157288 2.776562 4.686899 5.581725 5.791180 21 H 2.080285 1.100760 2.428984 3.256833 3.157924 22 H 4.643522 4.003942 2.470726 1.087373 2.914178 23 H 3.818743 3.729154 2.545046 1.087361 3.907431 24 H 3.457303 3.183366 2.530253 1.088118 3.505820 25 H 5.296422 4.022682 2.453667 2.984255 1.088036 26 H 4.624392 3.200975 2.508044 3.376072 1.088674 27 H 5.014432 3.555578 2.524269 3.956705 1.081981 28 H 4.739988 4.074661 2.481705 3.283341 3.312739 29 H 4.095565 3.344143 2.500694 4.053986 3.361823 30 H 3.516573 3.353957 2.506926 3.340685 4.068725 31 H 5.277485 4.125167 4.910964 6.681173 4.510372 32 H 4.736676 3.474922 3.680689 5.557385 3.375453 33 H 4.954130 3.514909 3.840698 5.464271 2.982423 34 H 4.776124 4.077369 5.612166 6.911125 5.565840 35 H 4.200960 3.321585 4.642166 5.641136 4.479241 36 H 3.690758 3.438083 5.223938 6.172031 5.622259 37 H 4.407405 4.076980 5.513161 7.153640 6.053303 38 H 3.169824 3.433445 5.121730 6.460258 6.130896 39 H 3.494664 3.306848 4.458844 6.080086 5.378508 40 H 4.755228 6.237075 7.507742 7.299563 9.126981 41 H 4.758039 6.262632 7.148531 6.761067 8.923214 42 H 4.743948 6.257691 7.455941 7.507666 9.193948 11 12 13 14 15 11 C 0.000000 12 Si 4.288995 0.000000 13 C 4.434938 1.879754 0.000000 14 C 5.973111 1.889387 3.008030 0.000000 15 C 4.832106 1.886816 3.017059 3.127900 0.000000 16 C 7.271185 6.801810 8.586456 7.188999 6.390811 17 H 3.216876 4.676602 5.880513 5.741197 5.199126 18 H 5.380241 6.277407 7.800892 7.066419 6.311726 19 H 6.923454 4.997726 6.853513 5.071550 4.472102 20 H 5.479950 2.615474 4.483383 2.784816 2.532395 21 H 4.001799 2.222836 3.460777 2.688788 3.745694 22 H 3.570121 5.689904 6.021511 6.554738 7.018395 23 H 3.135441 5.637539 6.351693 6.681511 6.582836 24 H 3.993738 5.015708 5.856727 5.610897 6.300495 25 H 3.464173 4.959478 4.501692 5.907390 6.466622 26 H 4.049497 3.768082 3.439570 4.340892 5.524131 27 H 3.238791 3.845471 2.940078 4.989090 5.253194 28 H 1.088044 5.256178 5.174521 6.893890 5.877660 29 H 1.087510 3.998553 3.872522 5.811310 4.334439 30 H 1.088485 4.652942 5.126858 6.333063 4.890054 31 H 5.410302 2.435520 1.089327 3.170178 3.124383 32 H 3.839808 2.520200 1.085406 3.991165 3.267128 33 H 4.730545 2.513180 1.084763 3.193117 3.991506 34 H 6.705084 2.467474 3.111453 1.088599 3.338384 35 H 6.108193 2.489814 3.235612 1.088887 4.064616 36 H 6.467814 2.559348 4.002984 1.085906 3.407970 37 H 5.680224 2.468228 3.112619 3.353125 1.088239 38 H 5.369048 2.543229 4.000726 3.380215 1.084966 39 H 4.233620 2.488387 3.266315 4.065382 1.088677 40 H 8.025730 7.121077 8.965069 7.226892 6.808504 41 H 7.379184 7.467457 9.191783 7.954776 7.157643 42 H 7.562739 7.041567 8.796241 7.526253 6.338755 16 17 18 19 20 16 C 0.000000 17 H 4.554954 0.000000 18 H 2.619034 2.416988 0.000000 19 H 2.588329 4.841981 4.114871 0.000000 20 H 4.539609 4.272579 4.840420 2.422905 0.000000 21 H 6.107879 3.338930 5.115013 4.866100 2.917011 22 H 7.867052 3.498694 5.649745 7.837758 6.542814 23 H 6.463994 2.072783 4.072205 6.811905 5.934003 24 H 6.427173 2.551976 4.458012 6.360732 5.274640 25 H 9.296505 4.989761 7.387209 8.634670 6.749737 26 H 8.774776 4.988207 7.265692 7.715760 5.638136 27 H 9.255427 5.299760 7.666329 8.210065 6.080165 28 H 8.111901 3.869884 6.022467 7.940779 6.538332 29 H 7.706320 4.034074 6.077422 7.087256 5.481498 30 H 6.506486 2.710136 4.583395 6.432427 5.336378 31 H 9.141075 6.819535 8.600592 7.199916 4.843807 32 H 8.801693 5.827368 7.827050 7.270305 5.017346 33 H 9.143776 6.156899 8.212423 7.469420 5.072206 34 H 7.996650 6.742975 8.036686 5.714639 3.499387 35 H 7.717355 5.880417 7.370648 5.778318 3.571867 36 H 6.493579 5.698045 6.678362 4.283527 2.270044 37 H 7.283370 6.278441 7.372664 5.194745 3.313306 38 H 5.540211 5.121924 5.827929 3.497308 1.912761 39 H 6.493674 5.004871 6.175470 4.915118 3.244185 40 H 1.079124 5.212850 3.392569 2.561871 4.696682 41 H 1.077651 4.521721 2.229808 3.624203 5.380657 42 H 1.079313 5.152657 3.308971 2.689108 4.767684 21 22 23 24 25 21 H 0.000000 22 H 3.992988 0.000000 23 H 4.012936 1.739246 0.000000 24 H 2.968575 1.746590 1.761215 0.000000 25 H 4.030343 2.513017 3.831378 3.599513 0.000000 26 H 2.870089 3.301083 4.407954 3.555122 1.748027 27 H 3.744346 3.892343 4.763620 4.528326 1.745404 28 H 4.837424 3.457840 3.228504 4.318703 3.323721 29 H 4.286304 4.499856 4.195042 4.880298 3.869102 30 H 4.314703 3.998655 3.064535 4.155654 4.415739 31 H 4.315557 7.103949 7.413145 6.882927 5.522806 32 H 3.965927 5.926774 6.194362 5.995735 4.318359 33 H 3.487203 5.712181 6.330266 5.668114 3.954825 34 H 3.728744 7.506059 7.686671 6.657370 6.609497 35 H 2.582443 6.144618 6.520185 5.263475 5.429496 36 H 2.940958 6.906753 6.852214 5.726264 6.616571 37 H 4.568651 7.917512 7.595841 7.259302 7.115104 38 H 3.976487 7.377780 6.756068 6.444005 7.150729 39 H 4.152207 6.890283 6.344086 6.354734 6.351223 40 H 6.354693 8.334015 7.050508 6.772990 9.764096 41 H 6.571472 7.774778 6.268605 6.407082 9.432648 42 H 6.665917 8.580555 7.140047 7.224059 9.860824 26 27 28 29 30 26 H 0.000000 27 H 1.755567 0.000000 28 H 4.351905 3.417914 0.000000 29 H 4.275724 3.138449 1.751492 0.000000 30 H 4.917750 4.279828 1.752138 1.753413 0.000000 31 H 4.405280 3.911905 6.158010 4.743864 6.049374 32 H 3.672914 2.651556 4.497550 3.104379 4.582283 33 H 2.739846 2.472290 5.331652 4.316349 5.548737 34 H 5.025016 5.501338 7.617623 6.397451 7.106500 35 H 3.745655 4.694370 6.926452 6.053478 6.579917 36 H 5.086301 5.860804 7.433995 6.402355 6.673391 37 H 6.090875 5.736353 6.680812 5.051077 5.820757 38 H 6.181428 6.099680 6.449384 5.015511 5.238860 39 H 5.687671 5.133815 5.251430 3.626417 4.218352 40 H 9.099482 9.741262 8.886789 8.463303 7.341048 41 H 9.081411 9.558583 8.115795 7.925673 6.548822 42 H 9.345212 9.670926 8.433625 7.880667 6.746507 31 32 33 34 35 31 H 0.000000 32 H 1.747523 0.000000 33 H 1.748190 1.759746 0.000000 34 H 2.890583 4.142380 3.340524 0.000000 35 H 3.535263 4.244697 3.046773 1.748577 0.000000 36 H 4.161607 4.921259 4.247634 1.746163 1.750890 37 H 2.832276 3.421962 4.117898 3.200119 4.332963 38 H 4.112252 4.312870 4.903097 3.668149 4.381149 39 H 3.493771 3.147046 4.289858 4.327726 4.903956 40 H 9.474933 9.296553 9.469388 8.012802 7.716174 41 H 9.828846 9.336308 9.703895 8.822304 8.403034 42 H 9.269944 8.959313 9.457840 8.240161 8.173971 36 37 38 39 40 36 H 0.000000 37 H 3.716547 0.000000 38 H 3.306362 1.748779 0.000000 39 H 4.401533 1.749755 1.753613 0.000000 40 H 6.412942 7.643007 5.907054 7.065051 0.000000 41 H 7.313164 8.104957 6.384412 7.161184 1.762447 42 H 6.849217 7.159635 5.429305 6.373047 1.774750 41 42 41 H 0.000000 42 H 1.764502 0.000000 Interatomic angles: C1-C2-N3=121.5611 C2-N3-C4=119.2556 N3-C4-C5=121.3985 C2-C1-C6=121.2902 C1-C6-C7=123.334 C6-C7-Si8=117.3948 C7-Si8-C9=110.8813 C7-Si8-C10=109.4964 C9-Si8-C10=104.9929 C7-Si8-C11=109.7352 C9-Si8-C11=109.9289 C10-Si8-C11=111.7329 C6-C7-Si12=112.0608 Si8-C7-Si12=124.6055 C7-Si12-C13=114.1374 C7-Si12-C14=109.2314 C13-Si12-C14=105.8917 C7-Si12-C15=109.2712 C13-Si12-C15=106.4531 C14-Si12-C15=111.8528 C2-N3-C16=121.1727 C4-N3-C16=119.5717 C2-C1-H17=117.5593 C6-C1-H17=121.1459 C1-C2-H18=121.4532 N3-C2-H18=116.984 N3-C4-H19=116.7047 C5-C4-H19=121.8955 C4-C5-H20=117.7982 C6-C7-H21=103.2785 Si8-C7-H21=102.5585 Si12-C7-H21= 88.5331 Si8-C9-H22=108.4525 Si8-C9-H23=113.9978 H22-C9-H23=106.2127 Si8-C9-H24=112.8221 H22-C9-H24=106.8059 H23-C9-H24=108.109 Si8-C10-H25=108.3339 Si8-C10-H26=112.3227 H25-C10-H26=106.8464 Si8-C10-H27=113.9394 H25-C10-H27=107.0903 H26-C10-H27=107.952 Si8-C11-H28=110.4764 Si8-C11-H29=111.9247 H28-C11-H29=107.2357 Si8-C11-H30=112.3431 H28-C11-H30=107.2233 H29-C11-H30=107.3748 Si12-C13-H31=107.2092 Si12-C13-H32=113.6945 H31-C13-H32=106.9423 Si12-C13-H33=113.1897 H31-C13-H33=107.0471 H32-C13-H33=108.3639 Si12-C14-H34=108.9168 Si12-C14-H35=110.5406 H34-C14-H35=106.8401 Si12-C14-H36=116.0385 H34-C14-H36=106.8382 H35-C14-H36=107.2366 Si12-C15-H37=109.1598 Si12-C15-H38=115.0074 H37-C15-H38=107.1626 Si12-C15-H39=110.6196 H37-C15-H39=106.9846 H38-C15-H39=107.5615 N3-C16-H40=108.9871 N3-C16-H41=108.8034 H40-C16-H41=109.6045 N3-C16-H42=109.0139 H40-C16-H42=110.619 H41-C16-H42=109.7799 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.618792 1.248581 0.025919 2 6 0 -2.984740 1.233144 0.085074 3 7 0 -3.677562 0.090398 -0.006041 4 6 0 -3.014160 -1.070398 -0.165727 5 6 0 -1.654840 -1.107944 -0.225131 6 6 0 -0.883431 0.065021 -0.111723 7 6 0 0.636319 0.035014 -0.289287 8 14 0 1.601026 1.692437 -0.002313 9 6 0 0.835948 3.106153 -1.017030 10 6 0 3.358410 1.518347 -0.657089 11 6 0 1.579470 2.131668 1.827688 12 14 0 1.378209 -1.752210 0.019244 13 6 0 3.205896 -1.760479 0.458523 14 6 0 1.221834 -2.772633 -1.563180 15 6 0 0.476915 -2.559140 1.467211 16 6 0 -5.171218 0.082829 0.066832 17 1 0 -1.133918 2.191542 0.100774 18 1 0 -3.548239 2.134143 0.198703 19 1 0 -3.608116 -1.955773 -0.249810 20 1 0 -1.190259 -2.054540 -0.370976 21 1 0 0.761341 -0.130602 -1.370311 22 1 0 1.635568 3.765435 -1.346177 23 1 0 0.141627 3.727430 -0.456418 24 1 0 0.328238 2.755573 -1.913315 25 1 0 3.755637 2.514573 -0.840302 26 1 0 3.395441 0.984628 -1.605237 27 1 0 4.035836 1.027102 0.028808 28 1 0 2.122783 3.057859 2.003243 29 1 0 2.049580 1.362136 2.435550 30 1 0 0.569249 2.273708 2.207266 31 1 0 3.485094 -2.794629 0.656549 32 1 0 3.442174 -1.192305 1.352647 33 1 0 3.840587 -1.408536 -0.347711 34 1 0 1.695927 -3.740131 -1.407520 35 1 0 1.751640 -2.289974 -2.382949 36 1 0 0.210249 -2.969470 -1.905441 37 1 0 0.950048 -3.512042 1.696091 38 1 0 -0.576502 -2.756978 1.298916 39 1 0 0.556607 -1.941844 2.360414 40 1 0 -5.563320 -0.399870 -0.815079 41 1 0 -5.522133 1.100911 0.108057 42 1 0 -5.477172 -0.445294 0.956997 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5316931 0.3084610 0.2245861 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1413.2737091880 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.64459346 A.U. after 16 cycles Convg = 0.6439D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000921967 0.008560413 -0.000173369 2 6 -0.000128921 0.000100318 -0.000612186 3 7 0.000112817 0.000384096 0.000398197 4 6 -0.000204753 -0.000276317 -0.000311117 5 6 -0.000562835 -0.003625795 0.002878719 6 6 0.001052036 -0.010543196 -0.002377915 7 6 0.012742601 -0.013006877 0.002677365 8 14 0.003813459 0.004191875 -0.002559497 9 6 0.000747775 -0.000197587 0.000576496 10 6 0.000422503 -0.000574453 0.000814656 11 6 -0.000299135 -0.000416996 0.000233973 12 14 -0.004528626 0.019969766 -0.007324528 13 6 -0.000219321 -0.001130382 0.000241415 14 6 -0.001832453 -0.000168177 0.001865200 15 6 0.004349410 0.001954661 -0.000610180 16 6 0.000011023 0.000049437 -0.000113266 17 1 -0.000039279 -0.000013277 0.000096155 18 1 -0.000002474 -0.000062552 -0.000054059 19 1 0.000021623 -0.000119055 -0.000005819 20 1 -0.002767645 -0.003488780 0.003681321 21 1 -0.012331563 -0.008573115 0.005628484 22 1 0.000155438 0.000155399 -0.000107157 23 1 0.000078258 0.000043813 -0.000057378 24 1 -0.000141780 -0.000066282 0.000037822 25 1 0.000177719 0.000170972 -0.000316290 26 1 -0.000177529 -0.000043727 -0.000196962 27 1 0.001482993 0.001597346 -0.000205405 28 1 -0.000163854 0.000017314 0.000073856 29 1 0.000593878 -0.000436681 -0.000146381 30 1 0.000022835 0.000096596 -0.000026965 31 1 -0.000053813 -0.000019241 -0.000540809 32 1 -0.001304894 0.000175771 0.000605857 33 1 -0.000416735 -0.000086820 -0.000447016 34 1 -0.000526397 0.000550865 -0.000218975 35 1 0.000344465 -0.000241182 -0.000223705 36 1 -0.000713948 -0.000125980 0.001067411 37 1 0.000068791 0.000550020 -0.000188505 38 1 0.001497190 0.005129162 -0.003796064 39 1 -0.000346628 -0.000478384 -0.000309819 40 1 0.000000102 -0.000003424 0.000015227 41 1 -0.000003820 0.000001291 0.000003453 42 1 -0.000006546 -0.000000834 0.000027761 ------------------------------------------------------------------- Cartesian Forces: Max 0.019969766 RMS 0.003385704 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.005908( 1) 3 N 2 0.000544( 2) 1 0.024563( 42) 4 C 3 -0.006077( 3) 2 0.005817( 43) 1 -0.038729( 82) 0 5 C 4 -0.006710( 4) 3 -0.003444( 44) 2 -0.015242( 83) 0 6 C 1 0.006844( 5) 2 0.033515( 45) 3 -0.039295( 84) 0 7 C 6 0.002948( 6) 1 -0.023056( 46) 2 -0.017147( 85) 0 8 Si 7 -0.004493( 7) 6 0.022006( 47) 1 0.016823( 86) 0 9 C 8 -0.000368( 8) 7 -0.002442( 48) 6 -0.000020( 87) 0 10 C 8 -0.000172( 9) 7 -0.006889( 49) 6 -0.006425( 88) 0 11 C 8 -0.000741( 10) 7 -0.000858( 50) 6 0.000666( 89) 0 12 Si 7 0.007318( 11) 6 0.056517( 51) 1 -0.089428( 90) 0 13 C 12 -0.000129( 12) 7 -0.010244( 52) 6 -0.000856( 91) 0 14 C 12 -0.001588( 13) 7 -0.009736( 53) 6 -0.006053( 92) 0 15 C 12 0.004997( 14) 7 0.030211( 54) 6 -0.025640( 93) 0 16 C 3 -0.000067( 15) 2 -0.000038( 55) 1 -0.000089( 94) 0 17 H 1 -0.000010( 16) 2 -0.000208( 56) 3 -0.000023( 95) 0 18 H 2 -0.000026( 17) 1 -0.000096( 57) 6 0.000108( 96) 0 19 H 4 0.000016( 18) 3 0.000034( 58) 2 0.000215( 97) 0 20 H 5 -0.004007( 19) 4 -0.004389( 59) 3 0.006309( 98) 0 21 H 7 0.004173( 20) 6 -0.013784( 60) 1 0.028338( 99) 0 22 H 9 -0.000059( 21) 8 -0.000488( 61) 7 -0.000014( 100) 0 23 H 9 -0.000068( 22) 8 -0.000168( 62) 7 0.000009( 101) 0 24 H 9 0.000012( 23) 8 0.000330( 63) 7 -0.000006( 102) 0 25 H 10 -0.000080( 24) 8 0.000645( 64) 7 0.000462( 103) 0 26 H 10 -0.000055( 25) 8 0.000436( 65) 7 0.000297( 104) 0 27 H 10 0.001824( 26) 8 -0.001825( 66) 7 0.001527( 105) 0 28 H 11 0.000106( 27) 8 0.000084( 67) 7 0.000271( 106) 0 29 H 11 0.000159( 28) 8 -0.001500( 68) 7 -0.000160( 107) 0 30 H 11 -0.000001( 29) 8 0.000183( 69) 7 0.000098( 108) 0 31 H 13 0.000073( 30) 12 0.001064( 70) 7 0.000300( 109) 0 32 H 13 0.000814( 31) 12 -0.001887( 71) 7 -0.001445( 110) 0 33 H 13 0.000442( 32) 12 0.000530( 72) 7 0.000650( 111) 0 34 H 14 -0.000226( 33) 12 -0.001514( 73) 7 -0.000367( 112) 0 35 H 14 0.000181( 34) 12 0.000721( 74) 7 0.000515( 113) 0 36 H 14 0.000875( 35) 12 -0.001545( 75) 7 0.001063( 114) 0 37 H 15 0.000313( 36) 12 0.000557( 76) 7 0.000804( 115) 0 38 H 15 -0.004289( 37) 12 0.009958( 77) 7 0.001835( 116) 0 39 H 15 -0.000124( 38) 12 -0.001342( 78) 7 0.000128( 117) 0 40 H 16 0.000008( 39) 3 0.000027( 79) 2 -0.000003( 118) 0 41 H 16 0.000005( 40) 3 0.000004( 80) 2 -0.000003( 119) 0 42 H 16 0.000006( 41) 3 0.000056( 81) 2 0.000010( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.089427706 RMS 0.013306920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 130 on scan point 7 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00006 0.00159 0.00203 0.00305 0.00366 Eigenvalues --- 0.00457 0.00708 0.02012 0.03330 0.03624 Eigenvalues --- 0.04126 0.05420 0.07500 0.07625 0.07762 Eigenvalues --- 0.07818 0.07858 0.08028 0.08120 0.08178 Eigenvalues --- 0.08205 0.08521 0.08735 0.08941 0.09239 Eigenvalues --- 0.09461 0.10377 0.12202 0.12426 0.15668 Eigenvalues --- 0.16745 0.17270 0.17776 0.18323 0.18446 Eigenvalues --- 0.18644 0.19131 0.19543 0.19824 0.19999 Eigenvalues --- 0.20374 0.20532 0.20877 0.21768 0.22195 Eigenvalues --- 0.23037 0.24274 0.24377 0.26039 0.28271 Eigenvalues --- 0.29870 0.30037 0.30175 0.30354 0.31086 Eigenvalues --- 0.31290 0.31441 0.31690 0.31990 0.32338 Eigenvalues --- 0.32489 0.32648 0.32835 0.33421 0.33633 Eigenvalues --- 0.33733 0.34034 0.34111 0.34357 0.34989 Eigenvalues --- 0.35115 0.35159 0.35802 0.36400 0.37359 Eigenvalues --- 0.37641 0.38302 0.38320 0.38350 0.38398 Eigenvalues --- 0.38423 0.38482 0.38512 0.38524 0.38564 Eigenvalues --- 0.38614 0.38753 0.38877 0.39069 0.39184 Eigenvalues --- 0.39293 0.39484 0.39501 0.39741 0.40287 Eigenvalues --- 0.40701 0.40922 0.41155 0.41247 0.41318 Eigenvalues --- 0.41620 0.43703 0.44604 0.44743 0.47259 Eigenvalues --- 0.48057 0.48565 0.49279 0.51831 0.56217 Eigenvalues --- 0.57895 0.59832 0.61784 0.74004 0.81080 Eigenvalues --- 0.83893 2.07149 3.46302 24.159481000.00000 RFO step: Lambda=-2.45528782D-02. Linear search not attempted -- first point. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.119 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.58385 0.00591 0.00000 -0.00019 -0.00019 2.58367 r2 2.53123 0.00054 0.00000 -0.00001 -0.00001 2.53121 r3 2.54451 -0.00608 0.00000 -0.00051 -0.00051 2.54400 r4 2.57217 -0.00671 0.00000 0.00030 0.00030 2.57247 r5 2.64596 0.00684 0.00000 0.00068 0.00068 2.64664 r6 2.89200 0.00295 0.00000 0.00107 0.00107 2.89308 r7 3.66435 -0.00449 0.00000 0.00117 0.00117 3.66552 r8 3.59227 -0.00037 0.00000 0.00051 0.00051 3.59278 r9 3.55923 -0.00017 0.00000 0.00025 0.00025 3.55948 r10 3.55665 -0.00074 0.00000 -0.00047 -0.00047 3.55618 r11 3.70298 0.00732 0.00000 0.00059 0.00059 3.70357 r12 3.55222 -0.00013 0.00000 0.00018 0.00018 3.55239 r13 3.57042 -0.00159 0.00000 -0.00059 -0.00059 3.56983 r14 3.56557 0.00500 0.00000 0.00142 0.00142 3.56698 r15 2.82599 -0.00007 0.00000 0.00000 0.00000 2.82599 r16 2.00870 -0.00001 0.00000 -0.00018 -0.00018 2.00852 r17 2.01966 -0.00003 0.00000 -0.00001 -0.00001 2.01965 r18 2.02099 0.00002 0.00000 0.00001 0.00001 2.02100 r19 2.01160 -0.00401 0.00000 -0.00075 -0.00075 2.01086 r20 2.08013 0.00417 0.00000 0.00076 0.00076 2.08089 r21 2.05484 -0.00006 0.00000 -0.00008 -0.00008 2.05476 r22 2.05481 -0.00007 0.00000 0.00006 0.00006 2.05487 r23 2.05625 0.00001 0.00000 -0.00003 -0.00003 2.05622 r24 2.05609 -0.00008 0.00000 -0.00007 -0.00007 2.05602 r25 2.05730 -0.00005 0.00000 0.00001 0.00001 2.05731 r26 2.04465 0.00182 0.00000 -0.00015 -0.00015 2.04450 r27 2.05611 0.00011 0.00000 -0.00003 -0.00003 2.05607 r28 2.05510 0.00016 0.00000 -0.00003 -0.00003 2.05507 r29 2.05694 0.00000 0.00000 0.00006 0.00006 2.05700 r30 2.05853 0.00007 0.00000 0.00002 0.00002 2.05855 r31 2.05112 0.00081 0.00000 -0.00005 -0.00005 2.05107 r32 2.04990 0.00044 0.00000 0.00006 0.00006 2.04996 r33 2.05715 -0.00023 0.00000 -0.00007 -0.00007 2.05708 r34 2.05770 0.00018 0.00000 -0.00001 -0.00001 2.05769 r35 2.05206 0.00087 0.00000 0.00018 0.00018 2.05225 r36 2.05647 0.00031 0.00000 0.00019 0.00019 2.05666 r37 2.05029 -0.00429 0.00000 -0.00072 -0.00072 2.04957 r38 2.05730 -0.00012 0.00000 -0.00009 -0.00009 2.05721 r39 2.03925 0.00001 0.00000 0.00001 0.00001 2.03926 r40 2.03647 0.00000 0.00000 -0.00001 -0.00001 2.03646 r41 2.03961 0.00001 0.00000 -0.00001 -0.00001 2.03960 a1 2.12164 0.02456 0.00000 -0.00011 -0.00011 2.12153 a2 2.08140 0.00582 0.00000 -0.00045 -0.00045 2.08095 a3 2.11880 -0.00344 0.00000 0.00035 0.00035 2.11915 a4 2.11691 0.03351 0.00000 0.00094 0.00094 2.11785 a5 2.15259 -0.02306 0.00000 -0.00182 -0.00182 2.15076 a6 2.04893 0.02201 0.00000 0.00284 0.00284 2.05177 a7 1.93524 -0.00244 0.00000 0.00218 0.00218 1.93743 a8 1.91107 -0.00689 0.00000 -0.00046 -0.00046 1.91061 a9 1.91524 -0.00086 0.00000 -0.00032 -0.00032 1.91492 a10 1.95583 0.05652 0.00000 0.00672 0.00672 1.96255 a11 1.99207 -0.01024 0.00000 -0.00140 -0.00140 1.99067 a12 1.90645 -0.00974 0.00000 -0.00303 -0.00303 1.90342 a13 1.90714 0.03021 0.00000 0.00708 0.00708 1.91422 a14 2.11486 -0.00004 0.00000 0.00015 0.00015 2.11501 a15 2.05180 -0.00021 0.00000 -0.00062 -0.00062 2.05118 a16 2.11976 -0.00010 0.00000 0.00002 0.00002 2.11978 a17 2.03688 0.00003 0.00000 0.00012 0.00012 2.03700 a18 2.05597 -0.00439 0.00000 -0.00138 -0.00138 2.05458 a19 1.80255 -0.01378 0.00000 -0.00321 -0.00321 1.79934 a20 1.89285 -0.00049 0.00000 -0.00030 -0.00030 1.89256 a21 1.98964 -0.00017 0.00000 -0.00024 -0.00024 1.98939 a22 1.96912 0.00033 0.00000 0.00063 0.00063 1.96975 a23 1.89078 0.00065 0.00000 -0.00009 -0.00009 1.89069 a24 1.96040 0.00044 0.00000 0.00006 0.00006 1.96046 a25 1.98862 -0.00182 0.00000 0.00033 0.00033 1.98895 a26 1.92818 0.00008 0.00000 0.00017 0.00017 1.92834 a27 1.95346 -0.00150 0.00000 -0.00009 -0.00009 1.95337 a28 1.96076 0.00018 0.00000 -0.00073 -0.00073 1.96002 a29 1.87115 0.00106 0.00000 -0.00038 -0.00038 1.87078 a30 1.98434 -0.00189 0.00000 -0.00119 -0.00119 1.98315 a31 1.97553 0.00053 0.00000 0.00155 0.00155 1.97708 a32 1.90096 -0.00151 0.00000 0.00053 0.00053 1.90149 a33 1.92930 0.00072 0.00000 -0.00005 -0.00005 1.92925 a34 2.02525 -0.00155 0.00000 -0.00155 -0.00155 2.02370 a35 1.90520 0.00056 0.00000 -0.00264 -0.00264 1.90256 a36 2.00726 0.00996 0.00000 0.00622 0.00622 2.01348 a37 1.93068 -0.00134 0.00000 -0.00120 -0.00120 1.92948 a38 1.90218 0.00003 0.00000 0.00002 0.00002 1.90221 a39 1.89898 0.00000 0.00000 -0.00004 -0.00004 1.89894 a40 1.90265 0.00006 0.00000 -0.00005 -0.00005 1.90260 d1 -0.00530 -0.03873 0.00000 -0.00197 -0.00197 -0.00728 d2 0.00979 -0.01524 0.00000 0.00203 0.00203 0.01181 d3 -0.01777 -0.03929 0.00000 -0.00290 -0.00290 -0.02067 d4 3.05778 -0.01715 0.00000 -0.00463 -0.00463 3.05315 d6 5.38422 -0.00002 0.00000 -0.00071 -0.00071 5.38351 d7 3.37027 -0.00643 0.00000 0.00056 0.00056 3.37083 d8 1.22389 0.00067 0.00000 0.00008 0.00008 1.22397 d10 3.52316 -0.00086 0.00000 -0.01786 -0.01786 3.50530 d11 1.45841 -0.00605 0.00000 -0.01861 -0.01861 1.43980 d12 5.60085 -0.02564 0.00000 -0.02370 -0.02370 5.57714 d13 3.13601 -0.00009 0.00000 -0.00049 -0.00049 3.13551 d14 3.13717 -0.00002 0.00000 -0.00054 -0.00054 3.13663 d15 3.13212 0.00011 0.00000 -0.00159 -0.00159 3.13052 d16 3.15853 0.00021 0.00000 0.00272 0.00272 3.16125 d17 3.16133 0.00631 0.00000 0.00443 0.00443 3.16576 d18 4.51790 0.02834 0.00000 0.02384 0.02384 4.54174 d19 3.75154 -0.00001 0.00000 -0.00271 -0.00271 3.74882 d20 1.69062 0.00001 0.00000 -0.00177 -0.00177 1.68885 d21 5.81287 -0.00001 0.00000 -0.00249 -0.00249 5.81038 d22 2.77187 0.00046 0.00000 0.00022 0.00022 2.77209 d23 0.71620 0.00030 0.00000 0.00022 0.00022 0.71642 d24 4.85001 0.00153 0.00000 0.00047 0.00047 4.85048 d25 3.13609 0.00027 0.00000 0.00183 0.00183 3.13792 d26 1.05178 -0.00016 0.00000 0.00163 0.00163 1.05341 d27 5.22495 0.00010 0.00000 0.00190 0.00190 5.22685 d28 3.08982 0.00030 0.00000 0.00116 0.00116 3.09097 d29 1.03078 -0.00145 0.00000 0.00237 0.00237 1.03314 d30 5.14600 0.00065 0.00000 0.00206 0.00206 5.14806 d31 3.07499 -0.00037 0.00000 -0.00069 -0.00069 3.07430 d32 1.03133 0.00052 0.00000 -0.00112 -0.00112 1.03021 d33 5.17892 0.00106 0.00000 -0.00029 -0.00029 5.17863 d34 3.23194 0.00080 0.00000 0.00271 0.00271 3.23465 d35 1.12970 0.00184 0.00000 0.00180 0.00180 1.13150 d36 5.28202 0.00013 0.00000 -0.00057 -0.00057 5.28145 d37 2.17065 0.00000 0.00000 -0.00112 -0.00112 2.16953 d38 6.36867 0.00000 0.00000 -0.00118 -0.00118 6.36749 d39 4.27951 0.00001 0.00000 -0.00111 -0.00111 4.27841 d5 6.47194 0.01682 0.00000 0.02004 0.02004 6.49198 d9 2.87979 -0.08943 0.00000 0.00000 0.00000 2.87979 Item Value Threshold Converged? Maximum Force 0.056517 0.002500 NO RMS Force 0.010553 0.001667 NO Maximum Displacement 0.023841 0.010000 NO RMS Displacement 0.004583 0.006667 YES Predicted change in Energy=-2.779508D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.367217( 1) 3 3 N 2 1.339460( 2) 1 121.555( 42) 4 4 C 3 1.346226( 3) 2 119.230( 43) 1 -0.417( 82) 0 5 5 C 4 1.361291( 4) 3 121.418( 44) 2 0.677( 83) 0 6 6 C 1 1.400542( 5) 2 121.344( 45) 3 -1.184( 84) 0 7 7 C 6 1.530951( 6) 1 123.230( 46) 2 174.932( 85) 0 8 8 Si 7 1.939709( 7) 6 117.558( 47) 1 371.963( 86) 0 9 9 C 8 1.901216( 8) 7 111.006( 48) 6 308.452( 87) 0 10 10 C 8 1.883595( 9) 7 109.470( 49) 6 193.134( 88) 0 11 11 C 8 1.881849( 10) 7 109.717( 50) 6 70.128( 89) 0 12 12 Si 7 1.959843( 11) 6 112.446( 51) 1 165.000( 90) 0 13 13 C 12 1.879846( 12) 7 114.057( 52) 6 200.839( 91) 0 14 14 C 12 1.889074( 13) 7 109.058( 53) 6 82.494( 92) 0 15 15 C 12 1.887567( 14) 7 109.677( 54) 6 319.547( 93) 0 16 16 C 3 1.495452( 15) 2 121.181( 55) 1 179.652( 94) 0 17 17 H 1 1.062862( 16) 2 117.524( 56) 3 179.716( 95) 0 18 18 H 2 1.068752( 17) 1 121.454( 57) 6 179.366( 96) 0 19 19 H 4 1.069465( 18) 3 116.712( 58) 2 181.126( 97) 0 20 20 H 5 1.064100( 19) 4 117.719( 59) 3 181.385( 98) 0 21 21 H 7 1.101160( 20) 6 103.095( 60) 1 260.223( 99) 0 22 22 H 9 1.087333( 21) 8 108.435( 61) 7 214.792(100) 0 23 23 H 9 1.087392( 22) 8 113.984( 62) 7 96.764(101) 0 24 24 H 9 1.088105( 23) 8 112.858( 63) 7 332.910(102) 0 25 25 H 10 1.088001( 24) 8 108.329( 64) 7 158.829(103) 0 26 26 H 10 1.088679( 25) 8 112.326( 65) 7 41.048(104) 0 27 27 H 10 1.081900( 26) 8 113.958( 66) 7 277.912(105) 0 28 28 H 11 1.088027( 27) 8 110.486( 67) 7 179.790(106) 0 29 29 H 11 1.087494( 28) 8 111.920( 68) 7 60.356(107) 0 30 30 H 11 1.088517( 29) 8 112.301( 69) 7 299.477(108) 0 31 31 H 13 1.089336( 30) 12 107.188( 70) 7 177.100(109) 0 32 32 H 13 1.085379( 31) 12 113.626( 71) 7 59.195(110) 0 33 33 H 13 1.084794( 32) 12 113.279( 72) 7 294.962(111) 0 34 34 H 14 1.088562( 33) 12 108.947( 73) 7 176.145(112) 0 35 35 H 14 1.088882( 34) 12 110.538( 74) 7 59.027(113) 0 36 36 H 14 1.086002( 35) 12 115.950( 75) 7 296.714(114) 0 37 37 H 15 1.088340( 36) 12 109.009( 76) 7 185.332(115) 0 38 38 H 15 1.084587( 37) 12 115.364( 77) 7 64.830(116) 0 39 39 H 15 1.088627( 38) 12 110.551( 78) 7 302.605(117) 0 40 40 H 16 1.079129( 39) 3 108.989( 79) 2 124.305(118) 0 41 41 H 16 1.077647( 40) 3 108.801( 80) 2 364.830(119) 0 42 42 H 16 1.079308( 41) 3 109.011( 81) 2 245.135(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.367217 3 7 0 1.141407 0.000000 2.068176 4 6 0 2.316367 -0.008551 1.411120 5 6 0 2.368772 -0.003463 0.050847 6 6 0 1.195890 0.024719 -0.728527 7 6 0 1.251195 -0.087278 -2.254374 8 14 0 -0.417565 0.085597 -3.227936 9 6 0 -1.741218 -1.083996 -2.524645 10 6 0 -0.167939 -0.480140 -5.007138 11 6 0 -1.022717 1.865298 -3.139566 12 14 0 2.991667 0.445189 -2.981162 13 6 0 2.949522 0.922289 -4.798969 14 6 0 4.186500 -1.012206 -2.850892 15 6 0 3.627693 1.964355 -2.058927 16 6 0 1.131673 0.007777 3.563576 17 1 0 -0.942553 -0.004675 -0.491170 18 1 0 -0.911665 -0.008747 1.924909 19 1 0 3.202069 -0.026983 2.010242 20 1 0 3.328575 -0.033537 -0.407610 21 1 0 1.512133 -1.144545 -2.417626 22 1 0 -2.360935 -1.435509 -3.346036 23 1 0 -2.416970 -0.611470 -1.815773 24 1 0 -1.316606 -1.966669 -2.050763 25 1 0 -1.139485 -0.737411 -5.423859 26 1 0 0.450696 -1.373463 -5.074123 27 1 0 0.264860 0.273740 -5.651232 28 1 0 -1.957256 1.977267 -3.685370 29 1 0 -0.308714 2.559079 -3.577187 30 1 0 -1.205741 2.189037 -2.116549 31 1 0 3.953801 1.245469 -5.070316 32 1 0 2.281697 1.749880 -5.016109 33 1 0 2.693515 0.095794 -5.453298 34 1 0 5.131190 -0.737499 -3.316794 35 1 0 3.802425 -1.871218 -3.398842 36 1 0 4.417284 -1.349024 -1.844565 37 1 0 4.546185 2.307154 -2.531521 38 1 0 3.847542 1.811541 -1.007907 39 1 0 2.911372 2.781168 -2.128256 40 1 0 1.701789 -0.835098 3.922808 41 1 0 0.112642 -0.073117 3.904686 42 1 0 1.561397 0.934080 3.913156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367217 0.000000 3 N 2.362237 1.339460 0.000000 4 C 2.712358 2.316799 1.346226 0.000000 5 C 2.369320 2.709967 2.361366 1.361291 0.000000 6 C 1.400542 2.413070 2.797343 2.415505 1.408499 7 C 2.579789 3.832627 4.324825 3.817936 2.563211 8 Si 3.255958 4.614880 5.521461 5.385545 4.303723 9 C 3.252802 4.399259 5.529791 5.754201 4.969178 10 C 5.032908 6.394618 7.211448 6.898421 5.678498 11 C 3.792382 4.983611 5.939978 5.947229 5.017290 12 Si 4.246833 5.296854 5.396060 4.466996 3.127677 13 C 5.707924 6.897256 7.160836 6.311303 4.971418 14 C 5.165165 6.028581 5.873192 4.761247 3.569564 15 C 4.610643 5.362585 5.203200 4.201566 3.147751 16 C 3.738959 2.470777 1.495452 2.456996 3.724218 17 H 1.062862 2.083754 3.300480 3.773497 3.355392 18 H 2.129903 1.068752 2.058084 3.268665 3.778016 19 H 3.780879 3.266107 2.061652 1.069465 2.129358 20 H 3.353607 3.772339 3.303686 2.081578 1.064100 21 H 3.072693 4.233386 4.644334 4.073889 2.851185 22 H 4.339430 5.463465 6.606117 6.822309 5.996641 23 H 3.084261 4.043150 5.302924 5.760280 5.172743 24 H 3.131592 4.157382 5.184137 5.386776 4.674714 25 H 5.591104 6.925382 7.866183 7.693575 6.543619 26 H 5.276007 6.601545 7.305883 6.884918 5.641032 27 H 5.664054 7.028777 7.773836 7.359700 6.084159 28 H 4.617618 5.767935 6.827488 6.941292 6.049556 29 H 4.409133 5.575959 6.365678 6.194108 5.186346 30 H 3.274976 4.287460 5.273794 5.447851 4.720360 31 H 6.549187 7.656734 7.772955 6.801674 5.504404 32 H 5.781831 7.001077 7.385759 6.663524 5.362447 33 H 6.082981 7.333732 7.680546 6.875563 5.514610 34 H 6.154197 6.986628 6.742416 5.550474 4.417100 35 H 5.432497 6.377712 6.361663 5.367833 4.176629 36 H 4.973397 5.625638 5.278330 4.100025 3.098310 37 H 5.692043 6.418015 6.170307 5.087140 4.092518 38 H 4.370485 4.870983 4.479635 3.392480 2.569428 39 H 4.554169 5.331915 5.336451 4.545739 3.577300 40 H 4.356822 3.181905 2.109758 2.714676 4.016039 41 H 3.906994 2.541020 2.106293 3.328429 4.466211 42 H 4.315467 3.129260 2.110177 2.778258 4.055646 6 7 8 9 10 6 C 0.000000 7 C 1.530951 0.000000 8 Si 2.975566 1.939709 0.000000 9 C 3.616890 3.165601 1.901216 0.000000 10 C 4.519007 3.121857 1.883595 3.000436 0.000000 11 C 3.758066 3.125187 1.881849 3.097210 3.117619 12 Si 2.911352 1.959843 3.437015 4.994699 3.865738 13 C 4.522096 3.221568 3.808605 5.585765 3.424720 14 C 3.810957 3.134859 4.748131 5.937124 4.888111 15 C 3.383167 3.145654 4.610903 6.191490 5.392061 16 C 4.292617 5.819954 6.966407 6.819964 8.682407 17 H 2.151777 2.815713 2.788126 2.436764 4.606523 18 H 3.388752 4.706436 5.177340 4.652188 6.987748 19 H 3.395332 4.690042 6.368119 6.791065 7.797815 20 H 2.157481 2.780096 4.690629 5.593577 5.794888 21 H 2.078518 1.101160 2.427671 3.255674 3.157475 22 H 4.651303 4.007110 2.470708 1.087333 2.912253 23 H 3.826172 3.731297 2.545138 1.087392 3.906430 24 H 3.467934 3.188600 2.530969 1.088105 3.502763 25 H 5.299147 4.022892 2.453688 2.981215 1.088001 26 H 4.625412 3.200946 2.508214 3.374628 1.088679 27 H 5.016159 3.555536 2.524572 3.955167 1.081900 28 H 4.743174 4.074832 2.481595 3.281050 3.314751 29 H 4.098985 3.344601 2.500388 4.053629 3.361760 30 H 3.518339 3.352184 2.506165 3.341560 4.069034 31 H 5.286534 4.124297 4.883494 6.658836 4.468833 32 H 4.747475 3.473365 3.640524 5.515623 3.312671 33 H 4.956954 3.513818 3.825070 5.443875 2.952742 34 H 4.771445 4.075032 5.610175 6.926583 5.568148 35 H 4.185592 3.316779 4.654745 5.667091 4.503944 36 H 3.675607 3.432793 5.229495 6.201605 5.637473 37 H 4.436753 4.082533 5.482621 7.143626 6.010046 38 H 3.209680 3.449669 5.108674 6.474479 6.113079 39 H 3.535552 3.316636 4.422355 6.061618 5.329751 40 H 4.757115 6.238578 7.514818 7.313406 9.130488 41 H 4.759166 6.263427 7.154062 6.767198 8.925525 42 H 4.744023 6.259219 7.458647 7.511670 9.195774 11 12 13 14 15 11 C 0.000000 12 Si 4.261112 0.000000 13 C 4.406990 1.879846 0.000000 14 C 5.958129 1.889074 3.011211 0.000000 15 C 4.775343 1.887567 3.008928 3.130398 0.000000 16 C 7.281750 6.817954 8.606570 7.177585 6.455296 17 H 3.243027 4.677662 5.879170 5.735032 5.217480 18 H 5.401230 6.285825 7.809362 7.057372 6.353728 19 H 6.924598 5.018100 6.879698 5.056718 4.550244 20 H 5.477490 2.639291 4.510135 2.768295 2.609194 21 H 4.000726 2.243625 3.465355 2.712467 3.777502 22 H 3.567743 5.685113 5.989255 6.579761 7.005669 23 H 3.135403 5.632762 6.328594 6.696109 6.575101 24 H 3.994476 5.024333 5.839397 5.642285 6.316574 25 H 3.464928 4.942847 4.457025 5.921300 6.430264 26 H 4.050066 3.760921 3.404456 4.362281 5.506882 27 H 3.240275 3.820229 2.890394 4.987466 5.203026 28 H 1.088027 5.228290 5.140968 6.883244 5.816970 29 H 1.087494 3.964378 3.845509 5.786928 4.260765 30 H 1.088517 4.626747 5.105510 6.313753 4.838997 31 H 5.373799 2.435306 1.089336 3.174444 3.113134 32 H 3.801827 2.519382 1.085379 3.993189 3.256168 33 H 4.721745 2.514444 1.084794 3.198310 3.985719 34 H 6.684051 2.467582 3.116314 1.088562 3.338075 35 H 6.108254 2.489484 3.239056 1.088882 4.066635 36 H 6.450000 2.558014 4.005207 1.086002 3.412899 37 H 5.619397 2.466904 3.099759 3.354031 1.088340 38 H 5.316604 2.548171 3.996168 3.388958 1.084587 39 H 4.163966 2.488110 3.254166 4.066675 1.088627 40 H 8.036927 7.139168 8.984133 7.217214 6.879477 41 H 7.393779 7.481465 9.208274 7.944560 7.216062 42 H 7.568731 7.058066 8.822026 7.512093 6.402876 16 17 18 19 20 16 C 0.000000 17 H 4.554507 0.000000 18 H 2.619300 2.416281 0.000000 19 H 2.588550 4.841018 4.114660 0.000000 20 H 4.538546 4.272043 4.839514 2.421168 0.000000 21 H 6.103062 3.322050 5.101220 4.869378 2.928133 22 H 7.875540 3.494188 5.649681 7.849883 6.555181 23 H 6.474081 2.072842 4.076999 6.823020 5.943754 24 H 6.435318 2.534101 4.450102 6.377505 5.292887 25 H 9.299863 4.990702 7.388319 8.638267 6.754388 26 H 8.773904 4.981785 7.259816 7.718244 5.643929 27 H 9.259308 5.306750 7.672153 8.210713 6.080817 28 H 8.122044 3.893666 6.042578 7.942018 6.536594 29 H 7.718442 4.061784 6.101667 7.087501 5.477020 30 H 6.518068 2.742899 4.609785 6.431946 5.331071 31 H 9.167354 6.819511 8.612724 7.233155 4.875202 32 H 8.829976 5.826605 7.840158 7.305746 5.051217 33 H 9.151563 6.152544 8.212564 7.481853 5.087140 34 H 7.993188 6.738808 8.032598 5.709961 3.494043 35 H 7.690175 5.869698 7.350767 5.746287 3.542468 36 H 6.471795 5.689183 6.663556 4.252537 2.231733 37 H 7.355014 6.295541 7.416960 5.280383 3.387094 38 H 5.614976 5.148851 5.879193 3.592496 2.008481 39 H 6.576927 5.029285 6.231163 5.009728 3.325244 40 H 1.079129 5.212040 3.391843 2.561601 4.694832 41 H 1.077647 4.521247 2.229992 3.624307 5.379561 42 H 1.079308 5.152584 3.310300 2.690079 4.767412 21 22 23 24 25 21 H 0.000000 22 H 3.993402 0.000000 23 H 4.010516 1.738932 0.000000 24 H 2.968541 1.746564 1.761416 0.000000 25 H 4.029178 2.509309 3.829636 3.594471 0.000000 26 H 2.869849 3.300818 4.406925 3.551894 1.748013 27 H 3.744787 3.889764 4.763041 4.525908 1.745368 28 H 4.836274 3.453281 3.226189 4.317060 3.325744 29 H 4.286828 4.496863 4.195200 4.881415 3.868750 30 H 4.311641 3.997930 3.066004 4.157705 4.416649 31 H 4.325585 7.073661 7.391008 6.871151 5.477077 32 H 3.965103 5.872809 6.155940 5.962700 4.249396 33 H 3.485601 5.686204 6.312596 5.649077 3.922625 34 H 3.751235 7.524627 7.696990 6.684891 6.615216 35 H 2.595434 6.178967 6.540179 5.294422 5.459733 36 H 2.968184 6.943065 6.873997 5.770745 6.638004 37 H 4.597029 7.898055 7.583943 7.271108 7.068369 38 H 4.022423 7.386161 6.765185 6.483120 7.132197 39 H 4.177658 6.860071 6.324465 6.357968 6.296891 40 H 6.350813 8.348792 7.067213 6.787836 9.769472 41 H 6.563395 7.781238 6.277930 6.410590 9.435616 42 H 6.663475 8.584609 7.144001 7.229494 9.862479 26 27 28 29 30 26 H 0.000000 27 H 1.755240 0.000000 28 H 4.353649 3.421172 0.000000 29 H 4.275794 3.139017 1.751542 0.000000 30 H 4.917564 4.280773 1.752376 1.753582 0.000000 31 H 4.373851 3.858757 6.115080 4.703621 6.019629 32 H 3.620940 2.578760 4.448741 3.071731 4.556592 33 H 2.707902 2.443196 5.319322 4.312882 5.542541 34 H 5.039810 5.491209 7.599465 6.366145 7.082506 35 H 3.780003 4.710464 6.933027 6.046554 6.573558 36 H 5.115122 5.862312 7.422098 6.372622 6.649079 37 H 6.065048 5.674250 6.613240 4.972619 5.768085 38 H 6.181985 6.063078 6.394682 4.943124 5.187220 39 H 5.656326 5.069771 5.174398 3.538033 4.159492 40 H 9.099442 9.744564 8.898449 8.474225 7.353431 41 H 9.078777 9.563422 8.130037 7.942570 6.565877 42 H 9.345031 9.674429 8.438410 7.889434 6.751985 31 32 33 34 35 31 H 0.000000 32 H 1.747370 0.000000 33 H 1.748356 1.759752 0.000000 34 H 2.897111 4.146606 3.346832 0.000000 35 H 3.539843 4.247413 3.052804 1.748619 0.000000 36 H 4.165535 4.921649 4.252274 1.746735 1.751147 37 H 2.814885 3.407586 4.106005 3.198249 4.331769 38 H 4.103035 4.303645 4.902761 3.671011 4.391050 39 H 3.478613 3.130454 4.279556 4.326805 4.904393 40 H 9.501400 9.323232 9.474252 8.011377 7.687183 41 H 9.851083 9.359952 9.708825 8.819127 8.377898 42 H 9.301792 8.995339 9.471793 8.234669 8.145994 36 37 38 39 40 36 H 0.000000 37 H 3.722386 0.000000 38 H 3.318700 1.747894 0.000000 39 H 4.405308 1.749265 1.752647 0.000000 40 H 6.395360 7.721574 5.993405 7.152332 0.000000 41 H 7.294639 8.169868 6.452517 7.237141 1.762479 42 H 6.820557 7.233820 5.496658 6.460094 1.774766 41 42 41 H 0.000000 42 H 1.764485 0.000000 Interatomic angles: C1-C2-N3=121.5548 C2-N3-C4=119.2299 N3-C4-C5=121.4183 C2-C1-C6=121.344 C1-C6-C7=123.2296 C6-C7-Si8=117.5576 C7-Si8-C9=111.0063 C7-Si8-C10=109.4699 C9-Si8-C10=104.8869 C7-Si8-C11=109.7168 C9-Si8-C11=109.9095 C10-Si8-C11=111.7785 C6-C7-Si12=112.4458 Si8-C7-Si12=123.6195 C7-Si12-C13=114.057 C7-Si12-C14=109.0578 C13-Si12-C14=106.0613 C7-Si12-C15=109.6769 C13-Si12-C15=106.0068 C14-Si12-C15=111.9686 C2-N3-C16=121.1814 C4-N3-C16=119.5886 C2-C1-H17=117.524 C6-C1-H17=121.1257 C1-C2-H18=121.4542 N3-C2-H18=116.9888 N3-C4-H19=116.7117 C5-C4-H19=121.8684 C4-C5-H20=117.719 C6-C7-H21=103.0946 Si8-C7-H21=102.4171 Si12-C7-H21= 89.7387 Si8-C9-H22=108.4355 Si8-C9-H23=113.9838 H22-C9-H23=106.1858 Si8-C9-H24=112.8584 H22-C9-H24=106.8075 H23-C9-H24=108.1258 Si8-C10-H25=108.3287 Si8-C10-H26=112.3263 H25-C10-H26=106.8474 Si8-C10-H27=113.9582 H25-C10-H27=107.0955 H26-C10-H27=107.9282 Si8-C11-H28=110.4858 Si8-C11-H29=111.9197 H28-C11-H29=107.2424 Si8-C11-H30=112.301 H28-C11-H30=107.2435 H29-C11-H30=107.3888 Si12-C13-H31=107.1876 Si12-C13-H32=113.6263 H31-C13-H32=106.9299 Si12-C13-H33=113.2786 H31-C13-H33=107.0589 H32-C13-H33=108.3642 Si12-C14-H34=108.9472 Si12-C14-H35=110.5376 H34-C14-H35=106.8467 Si12-C14-H36=115.9497 H34-C14-H36=106.8845 H35-C14-H36=107.2528 Si12-C15-H37=109.0086 Si12-C15-H38=115.364 H37-C15-H38=107.1038 Si12-C15-H39=110.551 H37-C15-H39=106.9377 H38-C15-H39=107.5062 N3-C16-H40=108.9885 N3-C16-H41=108.8012 H40-C16-H41=109.6074 N3-C16-H42=109.0112 H40-C16-H42=110.6205 H41-C16-H42=109.779 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.631415 1.241785 0.018398 2 6 0 -2.997072 1.224322 0.081322 3 7 0 -3.688120 0.080046 -0.003760 4 6 0 -3.022838 -1.079383 -0.163289 5 6 0 -1.663459 -1.114656 -0.226225 6 6 0 -0.893009 0.059045 -0.113514 7 6 0 0.626263 0.034984 -0.300708 8 14 0 1.593535 1.689595 -0.002183 9 6 0 0.825404 3.116883 -0.995887 10 6 0 3.346057 1.521911 -0.671868 11 6 0 1.584243 2.108292 1.832472 12 14 0 1.391189 -1.741410 0.015992 13 6 0 3.229052 -1.725089 0.410726 14 6 0 1.201974 -2.782417 -1.548969 15 6 0 0.546623 -2.541267 1.502547 16 6 0 -5.181524 0.069832 0.073792 17 1 0 -1.148549 2.186065 0.088046 18 1 0 -3.561816 2.124900 0.192021 19 1 0 -3.615074 -1.966131 -0.245084 20 1 0 -1.199281 -2.060409 -0.375880 21 1 0 0.741623 -0.114298 -1.385586 22 1 0 1.624357 3.779754 -1.319256 23 1 0 0.134198 3.731628 -0.424272 24 1 0 0.313886 2.778796 -1.894785 25 1 0 3.742433 2.519924 -0.846801 26 1 0 3.375837 0.998834 -1.626188 27 1 0 4.028372 1.022507 0.003077 28 1 0 2.127238 3.033364 2.014685 29 1 0 2.059735 1.332697 2.428294 30 1 0 0.576178 2.244149 2.220049 31 1 0 3.523325 -2.753617 0.616116 32 1 0 3.479586 -1.142730 1.291713 33 1 0 3.841670 -1.377522 -0.414305 34 1 0 1.687822 -3.744228 -1.394572 35 1 0 1.705781 -2.305496 -2.388248 36 1 0 0.182777 -2.990360 -1.861054 37 1 0 1.042151 -3.483902 1.726988 38 1 0 -0.508639 -2.757732 1.376476 39 1 0 0.648619 -1.911455 2.384613 40 1 0 -5.575488 -0.415590 -0.805797 41 1 0 -5.534188 1.087352 0.113873 42 1 0 -5.483654 -0.456846 0.966111 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5338497 0.3070928 0.2243109 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1412.8468776049 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.64713683 A.U. after 11 cycles Convg = 0.7153D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001003875 0.009116928 -0.000388506 2 6 -0.000133935 -0.000036423 -0.000619303 3 7 0.000142800 0.000273279 0.000369516 4 6 -0.000077080 -0.000193178 -0.000287053 5 6 -0.000334432 -0.001818483 0.002057238 6 6 0.000763985 -0.011699150 -0.001792384 7 6 0.012101097 -0.012339269 0.002152960 8 14 0.003404942 0.003800294 -0.002218102 9 6 0.000725551 -0.000103059 0.000659613 10 6 0.000327451 -0.000496334 0.000703629 11 6 -0.000261147 -0.000386956 0.000194442 12 14 -0.004554655 0.018876169 -0.006181741 13 6 -0.000122254 -0.001454274 0.000057159 14 6 -0.001527203 -0.000095002 0.001634715 15 6 0.003263601 0.001139546 -0.000524838 16 6 0.000017614 0.000043783 -0.000097465 17 1 -0.000106757 -0.000058855 -0.000017135 18 1 -0.000006850 -0.000002933 -0.000052993 19 1 0.000014872 -0.000103423 -0.000014543 20 1 -0.001578610 -0.001883239 0.002492128 21 1 -0.011162186 -0.007357433 0.005101076 22 1 0.000169934 0.000134581 -0.000132017 23 1 0.000094143 0.000074566 -0.000000745 24 1 -0.000128454 -0.000083963 0.000003728 25 1 0.000135404 0.000152403 -0.000248558 26 1 -0.000207094 -0.000034567 -0.000162974 27 1 0.001278632 0.001417861 -0.000173140 28 1 -0.000152272 0.000041785 0.000080657 29 1 0.000567114 -0.000360602 -0.000132762 30 1 0.000020676 0.000074576 -0.000031526 31 1 -0.000051175 -0.000048136 -0.000435746 32 1 -0.001188071 0.000194241 0.000560754 33 1 -0.000296992 0.000038325 -0.000387692 34 1 -0.000444641 0.000448115 -0.000166665 35 1 0.000327737 -0.000241076 -0.000179901 36 1 -0.000535903 -0.000161442 0.000763114 37 1 0.000075149 0.000430076 -0.000071660 38 1 0.000846595 0.003147280 -0.002247773 39 1 -0.000392084 -0.000445741 -0.000306983 40 1 0.000001272 -0.000000843 0.000014458 41 1 -0.000005613 0.000001921 0.000002886 42 1 -0.000007287 -0.000001350 0.000024132 ------------------------------------------------------------------- Cartesian Forces: Max 0.018876169 RMS 0.003144521 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.003889( 1) 3 N 2 0.000831( 2) 1 0.017902( 42) 4 C 3 -0.003772( 3) 2 0.005604( 43) 1 -0.020540( 82) 0 5 C 4 -0.004633( 4) 3 -0.001191( 44) 2 -0.007942( 83) 0 6 C 1 0.004346( 5) 2 0.022972( 45) 3 -0.020766( 84) 0 7 C 6 0.001304( 6) 1 -0.016174( 46) 2 -0.008834( 85) 0 8 Si 7 -0.004032( 7) 6 0.017452( 47) 1 0.016119( 86) 0 9 C 8 -0.000417( 8) 7 -0.002601( 48) 6 0.000316( 87) 0 10 C 8 -0.000221( 9) 7 -0.005396( 49) 6 -0.005665( 88) 0 11 C 8 -0.000648( 10) 7 -0.000972( 50) 6 0.000691( 89) 0 12 Si 7 0.004622( 11) 6 0.039611( 51) 1 -0.075380( 90) 0 13 C 12 -0.000086( 12) 7 -0.008782( 52) 6 -0.001707( 91) 0 14 C 12 -0.001199( 13) 7 -0.007860( 53) 6 -0.004790( 92) 0 15 C 12 0.003176( 14) 7 0.019268( 54) 6 -0.015488( 93) 0 16 C 3 -0.000056( 15) 2 -0.000022( 55) 1 -0.000085( 94) 0 17 H 1 0.000103( 16) 2 -0.000069( 56) 3 -0.000104( 95) 0 18 H 2 -0.000022( 17) 1 -0.000099( 57) 6 0.000005( 96) 0 19 H 4 0.000006( 18) 3 0.000041( 58) 2 0.000187( 97) 0 20 H 5 -0.002444( 19) 4 -0.003228( 59) 3 0.003423( 98) 0 21 H 7 0.003663( 20) 6 -0.012346( 60) 1 0.025325( 99) 0 22 H 9 -0.000041( 21) 8 -0.000514( 61) 7 0.000034( 100) 0 23 H 9 -0.000027( 22) 8 -0.000227( 62) 7 -0.000073( 101) 0 24 H 9 0.000020( 23) 8 0.000301( 63) 7 -0.000080( 102) 0 25 H 10 -0.000062( 24) 8 0.000490( 64) 7 0.000403( 103) 0 26 H 10 -0.000079( 25) 8 0.000371( 65) 7 0.000339( 104) 0 27 H 10 0.001603( 26) 8 -0.001664( 66) 7 0.001246( 105) 0 28 H 11 0.000095( 27) 8 0.000130( 67) 7 0.000262( 106) 0 29 H 11 0.000196( 28) 8 -0.001335( 68) 7 -0.000180( 107) 0 30 H 11 -0.000011( 29) 8 0.000148( 69) 7 0.000078( 108) 0 31 H 13 0.000047( 30) 12 0.000854( 70) 7 0.000281( 109) 0 32 H 13 0.000767( 31) 12 -0.001732( 71) 7 -0.001278( 110) 0 33 H 13 0.000275( 32) 12 0.000631( 72) 7 0.000497( 111) 0 34 H 14 -0.000201( 33) 12 -0.001246( 73) 7 -0.000266( 112) 0 35 H 14 0.000165( 34) 12 0.000710( 74) 7 0.000438( 113) 0 36 H 14 0.000643( 35) 12 -0.001012( 75) 7 0.000902( 114) 0 37 H 15 0.000230( 36) 12 0.000569( 76) 7 0.000501( 115) 0 38 H 15 -0.002450( 37) 12 0.006282( 77) 7 0.000976( 116) 0 39 H 15 -0.000057( 38) 12 -0.001364( 78) 7 0.000118( 117) 0 40 H 16 0.000006( 39) 3 0.000027( 79) 2 0.000001( 118) 0 41 H 16 0.000006( 40) 3 0.000002( 80) 2 -0.000005( 119) 0 42 H 16 0.000004( 41) 3 0.000050( 81) 2 0.000011( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.075380428 RMS 0.009927011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 2 out of a maximum of 130 on scan point 7 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 Trust test= 9.15D-01 RLast= 5.02D-02 DXMaxT set to 7.07D-02 Maximum step size ( 0.071) exceeded in linear search. -- Step size scaled by 0.707 Quartic linear search produced a step of 1.41421. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.58367 0.00389 -0.00026 0.00000 -0.00026 2.58340 r2 2.53121 0.00083 -0.00002 0.00000 -0.00002 2.53119 r3 2.54400 -0.00377 -0.00072 0.00000 -0.00072 2.54328 r4 2.57247 -0.00463 0.00042 0.00000 0.00042 2.57289 r5 2.64664 0.00435 0.00096 0.00000 0.00096 2.64760 r6 2.89308 0.00130 0.00152 0.00000 0.00152 2.89460 r7 3.66552 -0.00403 0.00166 0.00000 0.00166 3.66718 r8 3.59278 -0.00042 0.00072 0.00000 0.00072 3.59350 r9 3.55948 -0.00022 0.00035 0.00000 0.00035 3.55983 r10 3.55618 -0.00065 -0.00067 0.00000 -0.00067 3.55551 r11 3.70357 0.00462 0.00083 0.00000 0.00083 3.70440 r12 3.55239 -0.00009 0.00025 0.00000 0.00025 3.55264 r13 3.56983 -0.00120 -0.00084 0.00000 -0.00084 3.56899 r14 3.56698 0.00318 0.00201 0.00000 0.00201 3.56899 r15 2.82599 -0.00006 0.00000 0.00000 0.00000 2.82599 r16 2.00852 0.00010 -0.00026 0.00000 -0.00026 2.00826 r17 2.01965 -0.00002 -0.00001 0.00000 -0.00001 2.01963 r18 2.02100 0.00001 0.00001 0.00000 0.00001 2.02101 r19 2.01086 -0.00244 -0.00106 0.00000 -0.00106 2.00980 r20 2.08089 0.00366 0.00107 0.00000 0.00107 2.08196 r21 2.05476 -0.00004 -0.00011 0.00000 -0.00011 2.05465 r22 2.05487 -0.00003 0.00008 0.00000 0.00008 2.05496 r23 2.05622 0.00002 -0.00004 0.00000 -0.00004 2.05618 r24 2.05602 -0.00006 -0.00009 0.00000 -0.00009 2.05593 r25 2.05731 -0.00008 0.00001 0.00000 0.00001 2.05732 r26 2.04450 0.00160 -0.00021 0.00000 -0.00021 2.04428 r27 2.05607 0.00009 -0.00004 0.00000 -0.00004 2.05603 r28 2.05507 0.00020 -0.00004 0.00000 -0.00004 2.05502 r29 2.05700 -0.00001 0.00008 0.00000 0.00008 2.05708 r30 2.05855 0.00005 0.00002 0.00000 0.00002 2.05857 r31 2.05107 0.00077 -0.00007 0.00000 -0.00007 2.05100 r32 2.04996 0.00027 0.00008 0.00000 0.00008 2.05005 r33 2.05708 -0.00020 -0.00010 0.00000 -0.00010 2.05699 r34 2.05769 0.00017 -0.00001 0.00000 -0.00001 2.05768 r35 2.05225 0.00064 0.00026 0.00000 0.00026 2.05251 r36 2.05666 0.00023 0.00027 0.00000 0.00027 2.05693 r37 2.04957 -0.00245 -0.00101 0.00000 -0.00101 2.04856 r38 2.05721 -0.00006 -0.00013 0.00000 -0.00013 2.05707 r39 2.03926 0.00001 0.00001 0.00000 0.00001 2.03927 r40 2.03646 0.00001 -0.00001 0.00000 -0.00001 2.03645 r41 2.03960 0.00000 -0.00001 0.00000 -0.00001 2.03958 a1 2.12153 0.01790 -0.00016 0.00000 -0.00016 2.12138 a2 2.08095 0.00560 -0.00063 0.00000 -0.00063 2.08032 a3 2.11915 -0.00119 0.00049 0.00000 0.00049 2.11964 a4 2.11785 0.02297 0.00133 0.00000 0.00133 2.11918 a5 2.15076 -0.01617 -0.00258 0.00000 -0.00258 2.14819 a6 2.05177 0.01745 0.00402 0.00000 0.00402 2.05579 a7 1.93743 -0.00260 0.00308 0.00000 0.00308 1.94051 a8 1.91061 -0.00540 -0.00065 0.00000 -0.00065 1.90996 a9 1.91492 -0.00097 -0.00046 0.00000 -0.00046 1.91446 a10 1.96255 0.03961 0.00950 0.00000 0.00950 1.97205 a11 1.99067 -0.00878 -0.00198 0.00000 -0.00198 1.98869 a12 1.90342 -0.00786 -0.00428 0.00000 -0.00428 1.89913 a13 1.91422 0.01927 0.01001 0.00000 0.01001 1.92424 a14 2.11501 -0.00002 0.00022 0.00000 0.00022 2.11523 a15 2.05118 -0.00007 -0.00087 0.00000 -0.00087 2.05031 a16 2.11978 -0.00010 0.00002 0.00000 0.00002 2.11980 a17 2.03700 0.00004 0.00017 0.00000 0.00017 2.03718 a18 2.05458 -0.00323 -0.00196 0.00000 -0.00196 2.05263 a19 1.79934 -0.01235 -0.00454 0.00000 -0.00454 1.79480 a20 1.89256 -0.00051 -0.00042 0.00000 -0.00042 1.89213 a21 1.98939 -0.00023 -0.00034 0.00000 -0.00034 1.98905 a22 1.96975 0.00030 0.00090 0.00000 0.00090 1.97065 a23 1.89069 0.00049 -0.00013 0.00000 -0.00013 1.89056 a24 1.96046 0.00037 0.00009 0.00000 0.00009 1.96055 a25 1.98895 -0.00166 0.00046 0.00000 0.00046 1.98941 a26 1.92834 0.00013 0.00023 0.00000 0.00023 1.92858 a27 1.95337 -0.00134 -0.00012 0.00000 -0.00012 1.95324 a28 1.96002 0.00015 -0.00104 0.00000 -0.00104 1.95898 a29 1.87078 0.00085 -0.00053 0.00000 -0.00053 1.87024 a30 1.98315 -0.00173 -0.00168 0.00000 -0.00168 1.98147 a31 1.97708 0.00063 0.00219 0.00000 0.00219 1.97928 a32 1.90149 -0.00125 0.00075 0.00000 0.00075 1.90224 a33 1.92925 0.00071 -0.00007 0.00000 -0.00007 1.92917 a34 2.02370 -0.00101 -0.00219 0.00000 -0.00219 2.02151 a35 1.90256 0.00057 -0.00373 0.00000 -0.00373 1.89883 a36 2.01348 0.00628 0.00880 0.00000 0.00880 2.02229 a37 1.92948 -0.00136 -0.00169 0.00000 -0.00169 1.92778 a38 1.90221 0.00003 0.00003 0.00000 0.00003 1.90224 a39 1.89894 0.00000 -0.00005 0.00000 -0.00005 1.89888 a40 1.90260 0.00005 -0.00007 0.00000 -0.00007 1.90254 d1 -0.00728 -0.02054 -0.00279 0.00000 -0.00279 -0.01007 d2 0.01181 -0.00794 0.00287 0.00000 0.00287 0.01468 d3 -0.02067 -0.02077 -0.00410 0.00000 -0.00410 -0.02476 d4 3.05315 -0.00883 -0.00655 0.00000 -0.00655 3.04659 d6 5.38351 0.00032 -0.00101 0.00000 -0.00101 5.38251 d7 3.37083 -0.00567 0.00079 0.00000 0.00079 3.37162 d8 1.22397 0.00069 0.00011 0.00000 0.00011 1.22408 d10 3.50530 -0.00171 -0.02526 0.00000 -0.02526 3.48003 d11 1.43980 -0.00479 -0.02632 0.00000 -0.02632 1.41347 d12 5.57714 -0.01549 -0.03352 0.00000 -0.03352 5.54362 d13 3.13551 -0.00009 -0.00070 0.00000 -0.00070 3.13481 d14 3.13663 -0.00010 -0.00076 0.00000 -0.00076 3.13587 d15 3.13052 0.00000 -0.00226 0.00000 -0.00226 3.12827 d16 3.16125 0.00019 0.00384 0.00000 0.00384 3.16509 d17 3.16576 0.00342 0.00627 0.00000 0.00627 3.17203 d18 4.54174 0.02532 0.03372 0.00000 0.03372 4.57546 d19 3.74882 0.00003 -0.00384 0.00000 -0.00384 3.74499 d20 1.68885 -0.00007 -0.00250 0.00000 -0.00250 1.68634 d21 5.81038 -0.00008 -0.00352 0.00000 -0.00352 5.80686 d22 2.77209 0.00040 0.00030 0.00000 0.00030 2.77239 d23 0.71642 0.00034 0.00031 0.00000 0.00031 0.71672 d24 4.85048 0.00125 0.00066 0.00000 0.00066 4.85114 d25 3.13792 0.00026 0.00258 0.00000 0.00258 3.14051 d26 1.05341 -0.00018 0.00230 0.00000 0.00230 1.05571 d27 5.22685 0.00008 0.00269 0.00000 0.00269 5.22954 d28 3.09097 0.00028 0.00164 0.00000 0.00164 3.09261 d29 1.03314 -0.00128 0.00335 0.00000 0.00335 1.03649 d30 5.14806 0.00050 0.00291 0.00000 0.00291 5.15098 d31 3.07430 -0.00027 -0.00098 0.00000 -0.00098 3.07332 d32 1.03021 0.00044 -0.00158 0.00000 -0.00158 1.02863 d33 5.17863 0.00090 -0.00041 0.00000 -0.00041 5.17822 d34 3.23465 0.00050 0.00384 0.00000 0.00384 3.23849 d35 1.13150 0.00098 0.00254 0.00000 0.00254 1.13404 d36 5.28145 0.00012 -0.00081 0.00000 -0.00081 5.28064 d37 2.16953 0.00000 -0.00159 0.00000 -0.00159 2.16794 d38 6.36749 0.00000 -0.00166 0.00000 -0.00166 6.36583 d39 4.27841 0.00001 -0.00156 0.00000 -0.00156 4.27685 d5 6.49198 0.01612 0.02835 0.00000 0.02835 6.52033 d9 2.87979 -0.07538 0.00000 0.00000 0.00000 2.87979 Item Value Threshold Converged? Maximum Force 0.039611 0.002500 NO RMS Force 0.007185 0.001667 NO Maximum Displacement 0.033716 0.010000 NO RMS Displacement 0.006482 0.006667 YES Predicted change in Energy=-2.354361D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.367077( 1) 3 3 N 2 1.339450( 2) 1 121.546( 42) 4 4 C 3 1.345847( 3) 2 119.194( 43) 1 -0.577( 82) 0 5 5 C 4 1.361512( 4) 3 121.446( 44) 2 0.841( 83) 0 6 6 C 1 1.401048( 5) 2 121.420( 45) 3 -1.419( 84) 0 7 7 C 6 1.531755( 6) 1 123.082( 46) 2 174.557( 85) 0 8 8 Si 7 1.940586( 7) 6 117.788( 47) 1 373.587( 86) 0 9 9 C 8 1.901600( 8) 7 111.183( 48) 6 308.395( 87) 0 10 10 C 8 1.883779( 9) 7 109.432( 49) 6 193.180( 88) 0 11 11 C 8 1.881497( 10) 7 109.691( 50) 6 70.135( 89) 0 12 12 Si 7 1.960285( 11) 6 112.990( 51) 1 165.000( 90) 0 13 13 C 12 1.879978( 12) 7 113.943( 52) 6 199.391( 91) 0 14 14 C 12 1.888630( 13) 7 108.812( 53) 6 80.986( 92) 0 15 15 C 12 1.888628( 14) 7 110.251( 54) 6 317.626( 93) 0 16 16 C 3 1.495452( 15) 2 121.194( 55) 1 179.612( 94) 0 17 17 H 1 1.062726( 16) 2 117.474( 56) 3 179.672( 95) 0 18 18 H 2 1.068745( 17) 1 121.456( 57) 6 179.236( 96) 0 19 19 H 4 1.069472( 18) 3 116.722( 58) 2 181.346( 97) 0 20 20 H 5 1.063541( 19) 4 117.607( 59) 3 181.744( 98) 0 21 21 H 7 1.101725( 20) 6 102.834( 60) 1 262.154( 99) 0 22 22 H 9 1.087276( 21) 8 108.411( 61) 7 214.572(100) 0 23 23 H 9 1.087436( 22) 8 113.964( 62) 7 96.620(101) 0 24 24 H 9 1.088085( 23) 8 112.910( 63) 7 332.709(102) 0 25 25 H 10 1.087951( 24) 8 108.321( 64) 7 158.846(103) 0 26 26 H 10 1.088686( 25) 8 112.331( 65) 7 41.065(104) 0 27 27 H 10 1.081786( 26) 8 113.985( 66) 7 277.950(105) 0 28 28 H 11 1.088004( 27) 8 110.499( 67) 7 179.938(106) 0 29 29 H 11 1.087472( 28) 8 111.913( 68) 7 60.487(107) 0 30 30 H 11 1.088561( 29) 8 112.241( 69) 7 299.630(108) 0 31 31 H 13 1.089348( 30) 12 107.157( 70) 7 177.193(109) 0 32 32 H 13 1.085341( 31) 12 113.530( 71) 7 59.386(110) 0 33 33 H 13 1.084839( 32) 12 113.404( 72) 7 295.129(111) 0 34 34 H 14 1.088510( 33) 12 108.990( 73) 7 176.088(112) 0 35 35 H 14 1.088876( 34) 12 110.533( 74) 7 58.936(113) 0 36 36 H 14 1.086139( 35) 12 115.824( 75) 7 296.690(114) 0 37 37 H 15 1.088483( 36) 12 108.795( 76) 7 185.552(115) 0 38 38 H 15 1.084051( 37) 12 115.868( 77) 7 64.976(116) 0 39 39 H 15 1.088556( 38) 12 110.454( 78) 7 302.558(117) 0 40 40 H 16 1.079135( 39) 3 108.991( 79) 2 124.214(118) 0 41 41 H 16 1.077642( 40) 3 108.798( 80) 2 364.735(119) 0 42 42 H 16 1.079301( 41) 3 109.007( 81) 2 245.045(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.367077 3 7 0 1.141508 0.000000 2.067853 4 6 0 2.315601 -0.011831 1.410079 5 6 0 2.367650 -0.006728 0.049571 6 6 0 1.195243 0.029603 -0.730378 7 6 0 1.245682 -0.090927 -2.256551 8 14 0 -0.417663 0.111145 -3.235491 9 6 0 -1.770361 -1.026519 -2.534056 10 6 0 -0.174876 -0.470963 -5.010549 11 6 0 -0.985214 1.903322 -3.157921 12 14 0 2.973647 0.446375 -3.010313 13 6 0 2.910030 0.864898 -4.842008 14 6 0 4.187060 -0.990429 -2.836687 15 6 0 3.599097 2.012566 -2.160150 16 6 0 1.132333 0.008671 3.563252 17 1 0 -0.942856 -0.005392 -0.490286 18 1 0 -0.911628 -0.010425 1.924788 19 1 0 3.201802 -0.033807 2.008358 20 1 0 3.327390 -0.045424 -0.407070 21 1 0 1.478727 -1.156689 -2.410306 22 1 0 -2.395969 -1.363933 -3.356816 23 1 0 -2.437102 -0.536837 -1.828235 24 1 0 -1.368626 -1.918581 -2.057859 25 1 0 -1.150452 -0.710183 -5.428475 26 1 0 0.424887 -1.377586 -5.070195 27 1 0 0.275918 0.269008 -5.658228 28 1 0 -1.917326 2.031785 -3.704195 29 1 0 -0.256738 2.579196 -3.599637 30 1 0 -1.160745 2.236089 -2.136442 31 1 0 3.907359 1.194071 -5.131251 32 1 0 2.228975 1.676443 -5.077643 33 1 0 2.660279 0.015982 -5.469576 34 1 0 5.126304 -0.720757 -3.316220 35 1 0 3.810949 -1.872445 -3.352670 36 1 0 4.424908 -1.288587 -1.819717 37 1 0 4.506560 2.344927 -2.660990 38 1 0 3.835113 1.916696 -1.106455 39 1 0 2.871200 2.815850 -2.259423 40 1 0 1.700926 -0.835102 3.922809 41 1 0 0.113250 -0.069956 3.904721 42 1 0 1.563978 0.934362 3.912063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367077 0.000000 3 N 2.362003 1.339450 0.000000 4 C 2.711175 2.316031 1.345847 0.000000 5 C 2.368179 2.709545 2.361553 1.361512 0.000000 6 C 1.401048 2.414291 2.798904 2.416294 1.408609 7 C 2.579150 3.832841 4.326614 3.820361 2.565950 8 Si 3.264230 4.622816 5.528908 5.391398 4.308537 9 C 3.257201 4.405310 5.541686 5.768958 4.983797 10 C 5.035671 6.397382 7.215154 6.902009 5.681968 11 C 3.816509 5.006884 5.954351 5.952295 5.017768 12 Si 4.254858 5.310685 5.416988 4.492532 3.152051 13 C 5.715013 6.911517 7.184839 6.341182 4.998145 14 C 5.153563 6.015318 5.857547 4.742893 3.550832 15 C 4.655122 5.426348 5.288305 4.300241 3.236800 16 C 3.738852 2.470918 1.495452 2.456970 3.724540 17 H 1.062726 2.082980 3.299799 3.772131 3.354236 18 H 2.129784 1.068745 2.058141 3.268017 3.777581 19 H 3.779706 3.265565 2.061430 1.069472 2.129175 20 H 3.352506 3.771099 3.302331 2.080114 1.063541 21 H 3.055182 4.218197 4.637408 4.075095 2.857199 22 H 4.343869 5.469566 6.618239 6.837424 6.011451 23 H 3.093559 4.054341 5.317344 5.774989 5.185828 24 H 3.128718 4.157437 5.196463 5.407016 4.696403 25 H 5.594304 6.928740 7.870983 7.698509 6.548350 26 H 5.271162 6.596723 7.305000 6.887237 5.644961 27 H 5.671335 7.035866 7.779071 7.362074 6.085256 28 H 4.639542 5.789827 6.841137 6.946210 6.050398 29 H 4.435714 5.602358 6.381833 6.199000 5.185667 30 H 3.303303 4.315330 5.289288 5.451233 4.717886 31 H 6.559192 7.676036 7.804027 6.839363 5.536564 32 H 5.793207 7.022336 7.419647 6.704349 5.398205 33 H 6.082236 7.336018 7.688937 6.888339 5.526946 34 H 6.147829 6.980814 6.736939 5.544414 4.410052 35 H 5.410155 6.348653 6.325665 5.327450 4.139958 36 H 4.954961 5.603207 5.249226 4.063356 3.060998 37 H 5.734861 6.483293 6.259730 5.189239 4.177601 38 H 4.427873 4.949766 4.583173 3.515832 2.681307 39 H 4.612786 5.415192 5.444830 4.665802 3.681299 40 H 4.356486 3.181558 2.109788 2.714666 4.016553 41 H 3.906989 2.541132 2.106250 3.328208 4.466374 42 H 4.315472 3.129859 2.110124 2.778515 4.055907 6 7 8 9 10 6 C 0.000000 7 C 1.531755 0.000000 8 Si 2.980554 1.940586 0.000000 9 C 3.628147 3.169993 1.901600 0.000000 10 C 4.521908 3.122005 1.883779 2.997871 0.000000 11 C 3.762735 3.125123 1.881497 3.096713 3.118670 12 Si 2.921391 1.960285 3.415270 4.990176 3.841309 13 C 4.532517 3.219976 3.771285 5.550691 3.365944 14 C 3.798417 3.130074 4.751419 5.965212 4.901225 15 C 3.428542 3.157932 4.572321 6.181174 5.341869 16 C 4.294142 5.821759 6.973944 6.831867 8.686133 17 H 2.151822 2.813664 2.797420 2.429910 4.608614 18 H 3.389751 4.705747 5.185292 4.653080 6.989548 19 H 3.395729 4.692453 6.373341 6.807451 7.801160 20 H 2.157825 2.784988 4.695732 5.610141 5.799911 21 H 2.076008 1.101725 2.425825 3.254048 3.156879 22 H 4.662287 4.011577 2.470682 1.087276 2.909550 23 H 3.836675 3.734326 2.545267 1.087436 3.905013 24 H 3.482966 3.195998 2.531982 1.088085 3.498430 25 H 5.302988 4.023188 2.453719 2.976914 1.087951 26 H 4.626839 3.200905 2.508455 3.372590 1.088686 27 H 5.018583 3.555475 2.525001 3.952986 1.081786 28 H 4.747674 4.075071 2.481438 3.277811 3.317596 29 H 4.103818 3.345251 2.499955 4.053109 3.361673 30 H 3.520834 3.349674 2.505088 3.342804 4.069466 31 H 5.298984 4.123062 4.844837 6.626684 4.410391 32 H 4.762288 3.471170 3.584463 5.456237 3.224028 33 H 4.960495 3.512270 3.804460 5.416147 2.913061 34 H 4.764752 4.071709 5.606617 6.947608 5.570965 35 H 4.163667 3.309967 4.672207 5.704099 4.538669 36 H 3.654452 3.425302 5.235853 6.241820 5.657555 37 H 4.478035 4.090266 5.437629 7.126184 5.946891 38 H 3.266721 3.472524 5.087132 6.490138 6.084643 39 H 3.593046 3.330416 4.368611 6.031858 5.258366 40 H 4.759788 6.240635 7.524962 7.333320 9.135431 41 H 4.760753 6.264512 7.162213 6.776492 8.928933 42 H 4.744135 6.261336 7.462716 7.517668 9.198454 11 12 13 14 15 11 C 0.000000 12 Si 4.221026 0.000000 13 C 4.368913 1.879978 0.000000 14 C 5.935436 1.888630 3.015685 0.000000 15 C 4.692908 1.888628 2.997385 3.133908 0.000000 16 C 7.297114 6.840598 8.633756 7.161618 6.546590 17 H 3.280436 4.679063 5.877042 5.726424 5.243084 18 H 5.431553 6.297559 7.820537 7.044762 6.412943 19 H 6.926327 5.046750 6.915223 5.035903 4.660680 20 H 5.473878 2.672803 4.546598 2.745015 2.717064 21 H 3.999199 2.272578 3.471112 2.746727 3.821350 22 H 3.564371 5.677153 5.943662 6.614100 6.983808 23 H 3.135350 5.624965 6.295993 6.715821 6.560893 24 H 3.995508 5.035427 5.814305 5.686271 6.335822 25 H 3.465996 4.918672 4.394581 5.940113 6.376012 26 H 4.050868 3.750484 3.355107 4.392311 5.480611 27 H 3.242371 3.784264 2.821320 4.984406 5.130308 28 H 1.088004 5.188123 5.095058 6.866577 5.728470 29 H 1.087472 3.915561 3.809295 5.750797 4.154595 30 H 1.088561 4.589109 5.076560 6.284885 4.765146 31 H 5.323000 2.435004 1.089348 3.180455 3.097161 32 H 3.750709 2.518224 1.085341 3.996021 3.240675 33 H 4.711201 2.516229 1.084839 3.205624 3.977440 34 H 6.652932 2.467733 3.123172 1.088510 3.337651 35 H 6.107170 2.489018 3.243892 1.088876 4.069434 36 H 6.422499 2.556125 4.008317 1.086139 3.419864 37 H 5.531866 2.465025 3.081596 3.355227 1.088483 38 H 5.238725 2.555121 3.989538 3.401315 1.084051 39 H 4.063488 2.487718 3.236891 4.068474 1.088556 40 H 8.053015 7.164509 9.009659 7.203872 6.979588 41 H 7.414942 7.501078 9.230450 7.930308 7.298677 42 H 7.577727 7.081285 8.857226 7.492063 6.494305 16 17 18 19 20 16 C 0.000000 17 H 4.553875 0.000000 18 H 2.619677 2.415281 0.000000 19 H 2.588861 4.839650 4.114345 0.000000 20 H 4.537032 4.271244 4.838187 2.418718 0.000000 21 H 6.096019 3.297882 5.081412 4.873852 2.943708 22 H 7.887984 3.489150 5.650716 7.866979 6.572390 23 H 6.488958 2.074925 4.085261 6.838839 5.957396 24 H 6.447169 2.509752 4.439750 6.401195 5.318495 25 H 9.304784 4.992548 7.390343 8.643268 6.760731 26 H 8.772605 4.972847 7.251564 7.721587 5.651895 27 H 9.264821 5.316797 7.680525 8.211517 6.081530 28 H 8.136903 3.927963 6.071861 7.943891 6.533979 29 H 7.735897 4.101088 6.136309 7.087940 5.470566 30 H 6.534991 2.789542 4.647846 6.431454 5.323475 31 H 9.203278 6.819227 8.629086 7.278702 4.918394 32 H 8.868435 5.825197 7.857667 7.354097 5.097606 33 H 9.161149 6.146248 8.211932 7.497680 5.106640 34 H 7.988180 6.732931 8.026790 5.703222 3.486449 35 H 7.651376 5.854724 7.322664 5.700199 3.499771 36 H 6.442071 5.676871 6.643314 4.210061 2.178433 37 H 7.455514 6.319184 7.478890 5.400331 3.490612 38 H 5.722914 5.186818 5.952628 3.729290 2.144024 39 H 6.693837 5.063228 6.309139 5.142353 3.438926 40 H 1.079135 5.210893 3.390814 2.561215 4.692209 41 H 1.077642 4.520577 2.230259 3.624452 5.377996 42 H 1.079301 5.152479 3.312177 2.691452 4.767023 21 22 23 24 25 21 H 0.000000 22 H 3.994008 0.000000 23 H 4.007086 1.738488 0.000000 24 H 2.968521 1.746527 1.761700 0.000000 25 H 4.027567 2.504092 3.827172 3.587322 0.000000 26 H 2.869562 3.300467 4.405468 3.547328 1.747994 27 H 3.745445 3.886126 4.762217 4.522469 1.745318 28 H 4.834635 3.446835 3.222920 4.314729 3.328607 29 H 4.287562 4.492609 4.195416 4.882968 3.868254 30 H 4.307291 3.996905 3.068094 4.160610 4.417930 31 H 4.339109 7.030217 7.359222 6.853492 5.412575 32 H 3.962851 5.796140 6.101601 5.914898 4.152059 33 H 3.482866 5.650979 6.288741 5.622670 3.879520 34 H 3.783588 7.549829 7.710580 6.723271 6.622643 35 H 2.615266 6.227715 6.568554 5.339163 5.502302 36 H 3.007686 6.992333 6.903071 5.832550 6.666508 37 H 4.635939 7.866685 7.563894 7.284166 6.999604 38 H 4.086352 7.392769 6.773587 6.534020 7.101845 39 H 4.212221 6.813071 6.293211 6.358584 6.216871 40 H 6.345166 8.370015 7.091315 6.809146 9.777140 41 H 6.551723 7.791051 6.291983 6.416052 9.440094 42 H 6.659738 8.590690 7.150112 7.237363 9.865005 26 27 28 29 30 26 H 0.000000 27 H 1.754778 0.000000 28 H 4.356114 3.425777 0.000000 29 H 4.275895 3.139823 1.751612 0.000000 30 H 4.917294 4.282100 1.752713 1.753821 0.000000 31 H 4.329521 3.784284 6.055180 4.648023 5.978324 32 H 3.547095 2.476364 4.382287 3.029560 4.522617 33 H 2.664304 2.405159 5.304197 4.309957 5.535240 34 H 5.060749 5.476393 7.572301 6.320377 7.047113 35 H 3.828864 4.732638 6.941162 6.035245 6.563307 36 H 5.154969 5.862967 7.402707 6.328166 6.612350 37 H 6.026726 5.584909 6.515570 4.860551 5.692569 38 H 6.180063 6.008442 6.312849 4.837159 5.110918 39 H 5.609794 4.977325 5.062817 3.411184 4.075271 40 H 9.099269 9.749152 8.915267 8.489822 7.371289 41 H 9.075028 9.570337 8.150838 7.966824 6.590642 42 H 9.344710 9.679477 8.445781 7.902287 6.760402 31 32 33 34 35 31 H 0.000000 32 H 1.747149 0.000000 33 H 1.748589 1.759763 0.000000 34 H 2.906326 4.152552 3.355742 0.000000 35 H 3.546289 4.251209 3.061289 1.748677 0.000000 36 H 4.171056 4.922155 4.258789 1.747544 1.751508 37 H 2.790287 3.387400 4.089119 3.195595 4.329956 38 H 4.089791 4.290423 4.902017 3.675105 4.404958 39 H 3.457049 3.106938 4.264836 4.325494 4.904939 40 H 9.537394 9.359210 9.479535 8.009359 7.645971 41 H 9.881387 9.391968 9.714534 8.814548 8.342162 42 H 9.345610 9.044762 9.490018 8.226644 8.105763 36 37 38 39 40 36 H 0.000000 37 H 3.730527 0.000000 38 H 3.336232 1.746654 0.000000 39 H 4.410641 1.748550 1.751268 0.000000 40 H 6.371995 7.831383 6.117242 7.274543 0.000000 41 H 7.269432 8.260835 6.550644 7.343762 1.762524 42 H 6.780835 7.338495 5.595406 6.583014 1.774788 41 42 41 H 0.000000 42 H 1.764461 0.000000 Interatomic angles: C1-C2-N3=121.5459 C2-N3-C4=119.1935 N3-C4-C5=121.4464 C2-C1-C6=121.4201 C1-C6-C7=123.0819 C6-C7-Si8=117.7879 C7-Si8-C9=111.183 C7-Si8-C10=109.4324 C9-Si8-C10=104.7372 C7-Si8-C11=109.6907 C9-Si8-C11=109.8818 C10-Si8-C11=111.8431 C6-C7-Si12=112.9902 Si8-C7-Si12=122.2111 C7-Si12-C13=113.9433 C7-Si12-C14=108.8123 C13-Si12-C14=106.3005 C7-Si12-C15=110.2507 C13-Si12-C15=105.3776 C14-Si12-C15=112.1314 C2-N3-C16=121.1938 C4-N3-C16=119.6124 C2-C1-H17=117.4741 C6-C1-H17=121.0966 C1-C2-H18=121.4555 N3-C2-H18=116.9955 N3-C4-H19=116.7216 C5-C4-H19=121.8301 C4-C5-H20=117.6069 C6-C7-H21=102.8344 Si8-C7-H21=102.2183 Si12-C7-H21= 91.434 Si8-C9-H22=108.4113 Si8-C9-H23=113.9641 H22-C9-H23=106.1478 Si8-C9-H24=112.9098 H22-C9-H24=106.8097 H23-C9-H24=108.1495 Si8-C10-H25=108.3213 Si8-C10-H26=112.3313 H25-C10-H26=106.8487 Si8-C10-H27=113.9847 H25-C10-H27=107.1027 H26-C10-H27=107.8945 Si8-C11-H28=110.4993 Si8-C11-H29=111.9125 H28-C11-H29=107.2519 Si8-C11-H30=112.2415 H28-C11-H30=107.2719 H29-C11-H30=107.4085 Si12-C13-H31=107.1569 Si12-C13-H32=113.5298 H31-C13-H32=106.9122 Si12-C13-H33=113.4042 H31-C13-H33=107.0755 H32-C13-H33=108.3647 Si12-C14-H34=108.9901 Si12-C14-H35=110.5334 H34-C14-H35=106.856 Si12-C14-H36=115.8242 H34-C14-H36=106.9501 H35-C14-H36=107.2756 Si12-C15-H37=108.7948 Si12-C15-H38=115.8684 H37-C15-H38=107.0218 Si12-C15-H39=110.4539 H37-C15-H39=106.8694 H38-C15-H39=107.4268 N3-C16-H40=108.9905 N3-C16-H41=108.7981 H40-C16-H41=109.6114 N3-C16-H42=109.0074 H40-C16-H42=110.6226 H41-C16-H42=109.7777 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.649103 1.232496 0.007899 2 6 0 -3.014336 1.212502 0.076025 3 7 0 -3.703084 0.066240 -0.000366 4 6 0 -3.035401 -1.091436 -0.159395 5 6 0 -1.675964 -1.123831 -0.227197 6 6 0 -0.906596 0.050819 -0.115625 7 6 0 0.611857 0.034623 -0.316404 8 14 0 1.583637 1.684699 -0.002132 9 6 0 0.811972 3.130865 -0.966091 10 6 0 3.328957 1.525447 -0.692871 11 6 0 1.592098 2.074724 1.838476 12 14 0 1.408791 -1.726065 0.011604 13 6 0 3.258750 -1.676519 0.342534 14 6 0 1.173875 -2.796952 -1.526232 15 6 0 0.645754 -2.512699 1.549751 16 6 0 -5.196111 0.052659 0.083669 17 1 0 -1.168908 2.178507 0.070049 18 1 0 -3.580676 2.112596 0.182352 19 1 0 -3.625390 -1.979992 -0.237841 20 1 0 -1.212596 -2.068524 -0.382004 21 1 0 0.713292 -0.091781 -1.406143 22 1 0 1.610333 3.798191 -1.281472 23 1 0 0.125614 3.736625 -0.379165 24 1 0 0.294806 2.810539 -1.868233 25 1 0 3.724643 2.525620 -0.856346 26 1 0 3.348090 1.017294 -1.655499 27 1 0 4.017892 1.014593 -0.033585 28 1 0 2.135139 2.997892 2.029838 29 1 0 2.074773 1.290724 2.417237 30 1 0 0.587271 2.202227 2.237262 31 1 0 3.574079 -2.696713 0.558059 32 1 0 3.528859 -1.073933 1.203867 33 1 0 3.839734 -1.336533 -0.508197 34 1 0 1.675638 -3.750793 -1.373668 35 1 0 1.640509 -2.329639 -2.391980 36 1 0 0.145374 -3.019638 -1.795111 37 1 0 1.171685 -3.440675 1.766664 38 1 0 -0.409118 -2.753701 1.483952 39 1 0 0.778810 -1.864692 2.414237 40 1 0 -5.592711 -0.436696 -0.792557 41 1 0 -5.551024 1.069462 0.121906 42 1 0 -5.493032 -0.471709 0.979083 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5371167 0.3051471 0.2239244 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1412.3458507562 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.64960117 A.U. after 11 cycles Convg = 0.9820D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001124166 0.009909904 -0.000706793 2 6 -0.000135284 -0.000229971 -0.000614928 3 7 0.000163898 0.000150270 0.000347572 4 6 0.000070284 -0.000088697 -0.000264812 5 6 -0.000201524 0.000271911 0.001106666 6 6 0.000417262 -0.013309616 -0.000954585 7 6 0.011083768 -0.011311519 0.001422864 8 14 0.002770310 0.003232533 -0.001708397 9 6 0.000700237 0.000043394 0.000788859 10 6 0.000156592 -0.000375323 0.000515902 11 6 -0.000201199 -0.000339844 0.000130528 12 14 -0.004505265 0.017319417 -0.004676786 13 6 0.000089657 -0.001861352 -0.000177303 14 6 -0.001058899 -0.000009278 0.001287512 15 6 0.002008572 0.000246411 -0.000370486 16 6 0.000022418 0.000036084 -0.000080929 17 1 -0.000217372 -0.000129486 -0.000188880 18 1 -0.000013378 0.000078360 -0.000052580 19 1 0.000006978 -0.000093953 -0.000019209 20 1 -0.000352293 -0.000173243 0.001145970 21 1 -0.009484887 -0.005729341 0.004319885 22 1 0.000189913 0.000102803 -0.000167314 23 1 0.000129457 0.000122562 0.000091059 24 1 -0.000110741 -0.000112513 -0.000048916 25 1 0.000068356 0.000121084 -0.000143205 26 1 -0.000252773 -0.000017687 -0.000114980 27 1 0.000906679 0.001110291 -0.000112179 28 1 -0.000133599 0.000073140 0.000088607 29 1 0.000529146 -0.000246810 -0.000111387 30 1 0.000016618 0.000045893 -0.000045738 31 1 -0.000035150 -0.000092027 -0.000281019 32 1 -0.000950695 0.000207341 0.000509886 33 1 -0.000127043 0.000222610 -0.000305642 34 1 -0.000322815 0.000306385 -0.000084037 35 1 0.000298630 -0.000232989 -0.000118282 36 1 -0.000266960 -0.000223545 0.000295129 37 1 0.000070975 0.000280947 0.000030557 38 1 0.000270709 0.001086777 -0.000466167 39 1 -0.000463824 -0.000394227 -0.000302113 40 1 0.000003427 0.000003008 0.000013051 41 1 -0.000008189 0.000002473 0.000003072 42 1 -0.000007831 -0.000002175 0.000019550 ------------------------------------------------------------------- Cartesian Forces: Max 0.017319417 RMS 0.002898111 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.001603( 1) 3 N 2 0.000930( 2) 1 0.009612( 42) 4 C 3 -0.001377( 3) 2 0.004301( 43) 1 -0.000355( 82) 0 5 C 4 -0.002272( 4) 3 0.000573( 44) 2 0.000201( 83) 0 6 C 1 0.001693( 5) 2 0.011007( 45) 3 -0.000209( 84) 0 7 C 6 -0.000482( 6) 1 -0.008985( 46) 2 0.000328( 85) 0 8 Si 7 -0.003274( 7) 6 0.010161( 47) 1 0.014874( 86) 0 9 C 8 -0.000495( 8) 7 -0.002897( 48) 6 0.000848( 87) 0 10 C 8 -0.000283( 9) 7 -0.002844( 49) 6 -0.004238( 88) 0 11 C 8 -0.000507( 10) 7 -0.001104( 50) 6 0.000771( 89) 0 12 Si 7 0.002011( 11) 6 0.019946( 51) 1 -0.058844( 90) 0 13 C 12 -0.000057( 12) 7 -0.006105( 52) 6 -0.002840( 91) 0 14 C 12 -0.000619( 13) 7 -0.004966( 53) 6 -0.002874( 92) 0 15 C 12 0.001138( 14) 7 0.007472( 54) 6 -0.004659( 93) 0 16 C 3 -0.000045( 15) 2 -0.000006( 55) 1 -0.000079( 94) 0 17 H 1 0.000281( 16) 2 0.000134( 56) 3 -0.000228( 95) 0 18 H 2 -0.000017( 17) 1 -0.000104( 57) 6 -0.000135( 96) 0 19 H 4 -0.000003( 18) 3 0.000040( 58) 2 0.000170( 97) 0 20 H 5 -0.000804( 19) 4 -0.001785( 59) 3 0.000324( 98) 0 21 H 7 0.002933( 20) 6 -0.010286( 60) 1 0.021138( 99) 0 22 H 9 -0.000015( 21) 8 -0.000549( 61) 7 0.000105( 100) 0 23 H 9 0.000035( 22) 8 -0.000328( 62) 7 -0.000217( 101) 0 24 H 9 0.000030( 23) 8 0.000260( 63) 7 -0.000194( 102) 0 25 H 10 -0.000033( 24) 8 0.000253( 64) 7 0.000300( 103) 0 26 H 10 -0.000118( 25) 8 0.000281( 65) 7 0.000403( 104) 0 27 H 10 0.001204( 26) 8 -0.001365( 66) 7 0.000772( 105) 0 28 H 11 0.000079( 27) 8 0.000189( 67) 7 0.000247( 106) 0 29 H 11 0.000246( 28) 8 -0.001088( 68) 7 -0.000211( 107) 0 30 H 11 -0.000032( 29) 8 0.000108( 69) 7 0.000050( 108) 0 31 H 13 0.000015( 30) 12 0.000539( 70) 7 0.000277( 109) 0 32 H 13 0.000641( 31) 12 -0.001508( 71) 7 -0.000950( 110) 0 33 H 13 0.000032( 32) 12 0.000757( 72) 7 0.000277( 111) 0 34 H 14 -0.000166( 33) 12 -0.000858( 73) 7 -0.000120( 112) 0 35 H 14 0.000142( 34) 12 0.000678( 74) 7 0.000327( 113) 0 36 H 14 0.000279( 35) 12 -0.000219( 75) 7 0.000637( 114) 0 37 H 15 0.000131( 36) 12 0.000496( 76) 7 0.000192( 115) 0 38 H 15 -0.000490( 37) 12 0.002265( 77) 7 0.000171( 116) 0 39 H 15 0.000047( 38) 12 -0.001389( 78) 7 0.000112( 117) 0 40 H 16 0.000004( 39) 3 0.000025( 79) 2 0.000009( 118) 0 41 H 16 0.000009( 40) 3 0.000001( 80) 2 -0.000006( 119) 0 42 H 16 0.000001( 41) 3 0.000041( 81) 2 0.000012( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.058844134 RMS 0.006650583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 3 out of a maximum of 130 on scan point 7 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 2 3 Maximum step size ( 0.071) exceeded in linear search. -- Step size scaled by 0.500 Quartic linear search produced a step of 1.00000. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.58340 0.00160 -0.00026 0.00000 -0.00026 2.58314 r2 2.53119 0.00093 -0.00002 0.00000 -0.00002 2.53117 r3 2.54328 -0.00138 -0.00072 0.00000 -0.00072 2.54256 r4 2.57289 -0.00227 0.00042 0.00000 0.00042 2.57330 r5 2.64760 0.00169 0.00096 0.00000 0.00096 2.64855 r6 2.89460 -0.00048 0.00152 0.00000 0.00152 2.89612 r7 3.66718 -0.00327 0.00166 0.00000 0.00166 3.66883 r8 3.59350 -0.00050 0.00072 0.00000 0.00072 3.59423 r9 3.55983 -0.00028 0.00035 0.00000 0.00035 3.56018 r10 3.55551 -0.00051 -0.00067 0.00000 -0.00067 3.55485 r11 3.70440 0.00201 0.00083 0.00000 0.00083 3.70523 r12 3.55264 -0.00006 0.00025 0.00000 0.00025 3.55289 r13 3.56899 -0.00062 -0.00084 0.00000 -0.00084 3.56815 r14 3.56899 0.00114 0.00201 0.00000 0.00201 3.57100 r15 2.82599 -0.00005 0.00000 0.00000 0.00000 2.82599 r16 2.00826 0.00028 -0.00026 0.00000 -0.00026 2.00800 r17 2.01963 -0.00002 -0.00001 0.00000 -0.00001 2.01962 r18 2.02101 0.00000 0.00001 0.00000 0.00001 2.02102 r19 2.00980 -0.00080 -0.00106 0.00000 -0.00106 2.00874 r20 2.08196 0.00293 0.00107 0.00000 0.00107 2.08303 r21 2.05465 -0.00001 -0.00011 0.00000 -0.00011 2.05454 r22 2.05496 0.00003 0.00008 0.00000 0.00008 2.05504 r23 2.05618 0.00003 -0.00004 0.00000 -0.00004 2.05615 r24 2.05593 -0.00003 -0.00009 0.00000 -0.00009 2.05583 r25 2.05732 -0.00012 0.00001 0.00000 0.00001 2.05733 r26 2.04428 0.00120 -0.00021 0.00000 -0.00021 2.04407 r27 2.05603 0.00008 -0.00004 0.00000 -0.00004 2.05598 r28 2.05502 0.00025 -0.00004 0.00000 -0.00004 2.05498 r29 2.05708 -0.00003 0.00008 0.00000 0.00008 2.05716 r30 2.05857 0.00001 0.00002 0.00000 0.00002 2.05859 r31 2.05100 0.00064 -0.00007 0.00000 -0.00007 2.05092 r32 2.05005 0.00003 0.00008 0.00000 0.00008 2.05013 r33 2.05699 -0.00017 -0.00010 0.00000 -0.00010 2.05689 r34 2.05768 0.00014 -0.00001 0.00000 -0.00001 2.05766 r35 2.05251 0.00028 0.00026 0.00000 0.00026 2.05276 r36 2.05693 0.00013 0.00027 0.00000 0.00027 2.05720 r37 2.04856 -0.00049 -0.00101 0.00000 -0.00101 2.04755 r38 2.05707 0.00005 -0.00013 0.00000 -0.00013 2.05694 r39 2.03927 0.00000 0.00001 0.00000 0.00001 2.03928 r40 2.03645 0.00001 -0.00001 0.00000 -0.00001 2.03644 r41 2.03958 0.00000 -0.00001 0.00000 -0.00001 2.03957 a1 2.12138 0.00961 -0.00016 0.00000 -0.00016 2.12122 a2 2.08032 0.00430 -0.00063 0.00000 -0.00063 2.07968 a3 2.11964 0.00057 0.00049 0.00000 0.00049 2.12013 a4 2.11918 0.01101 0.00133 0.00000 0.00133 2.12051 a5 2.14819 -0.00899 -0.00258 0.00000 -0.00258 2.14561 a6 2.05579 0.01016 0.00402 0.00000 0.00402 2.05980 a7 1.94051 -0.00290 0.00308 0.00000 0.00308 1.94359 a8 1.90996 -0.00284 -0.00065 0.00000 -0.00065 1.90930 a9 1.91446 -0.00110 -0.00046 0.00000 -0.00046 1.91401 a10 1.97205 0.01995 0.00950 0.00000 0.00950 1.98155 a11 1.98869 -0.00610 -0.00198 0.00000 -0.00198 1.98670 a12 1.89913 -0.00497 -0.00428 0.00000 -0.00428 1.89485 a13 1.92424 0.00747 0.01001 0.00000 0.01001 1.93425 a14 2.11523 -0.00001 0.00022 0.00000 0.00022 2.11545 a15 2.05031 0.00013 -0.00087 0.00000 -0.00087 2.04944 a16 2.11980 -0.00010 0.00002 0.00000 0.00002 2.11982 a17 2.03718 0.00004 0.00017 0.00000 0.00017 2.03735 a18 2.05263 -0.00178 -0.00196 0.00000 -0.00196 2.05067 a19 1.79480 -0.01029 -0.00454 0.00000 -0.00454 1.79026 a20 1.89213 -0.00055 -0.00042 0.00000 -0.00042 1.89171 a21 1.98905 -0.00033 -0.00034 0.00000 -0.00034 1.98871 a22 1.97065 0.00026 0.00090 0.00000 0.00090 1.97154 a23 1.89056 0.00025 -0.00013 0.00000 -0.00013 1.89043 a24 1.96055 0.00028 0.00009 0.00000 0.00009 1.96064 a25 1.98941 -0.00137 0.00046 0.00000 0.00046 1.98987 a26 1.92858 0.00019 0.00023 0.00000 0.00023 1.92881 a27 1.95324 -0.00109 -0.00012 0.00000 -0.00012 1.95312 a28 1.95898 0.00011 -0.00104 0.00000 -0.00104 1.95794 a29 1.87024 0.00054 -0.00053 0.00000 -0.00053 1.86971 a30 1.98147 -0.00151 -0.00168 0.00000 -0.00168 1.97978 a31 1.97928 0.00076 0.00219 0.00000 0.00219 1.98147 a32 1.90224 -0.00086 0.00075 0.00000 0.00075 1.90299 a33 1.92917 0.00068 -0.00007 0.00000 -0.00007 1.92910 a34 2.02151 -0.00022 -0.00219 0.00000 -0.00219 2.01932 a35 1.89883 0.00050 -0.00373 0.00000 -0.00373 1.89509 a36 2.02229 0.00227 0.00880 0.00000 0.00880 2.03109 a37 1.92778 -0.00139 -0.00169 0.00000 -0.00169 1.92609 a38 1.90224 0.00003 0.00003 0.00000 0.00003 1.90228 a39 1.89888 0.00000 -0.00005 0.00000 -0.00005 1.89883 a40 1.90254 0.00004 -0.00007 0.00000 -0.00007 1.90247 d1 -0.01007 -0.00035 -0.00279 0.00000 -0.00279 -0.01286 d2 0.01468 0.00020 0.00287 0.00000 0.00287 0.01755 d3 -0.02476 -0.00021 -0.00410 0.00000 -0.00410 -0.02886 d4 3.04659 0.00033 -0.00655 0.00000 -0.00655 3.04004 d6 5.38251 0.00085 -0.00101 0.00000 -0.00101 5.38150 d7 3.37162 -0.00424 0.00079 0.00000 0.00079 3.37241 d8 1.22408 0.00077 0.00011 0.00000 0.00011 1.22419 d10 3.48003 -0.00284 -0.02526 0.00000 -0.02526 3.45477 d11 1.41347 -0.00287 -0.02632 0.00000 -0.02632 1.38715 d12 5.54362 -0.00466 -0.03352 0.00000 -0.03352 5.51010 d13 3.13481 -0.00008 -0.00070 0.00000 -0.00070 3.13411 d14 3.13587 -0.00023 -0.00076 0.00000 -0.00076 3.13511 d15 3.12827 -0.00014 -0.00226 0.00000 -0.00226 3.12601 d16 3.16509 0.00017 0.00384 0.00000 0.00384 3.16893 d17 3.17203 0.00032 0.00627 0.00000 0.00627 3.17829 d18 4.57546 0.02114 0.03372 0.00000 0.03372 4.60917 d19 3.74499 0.00011 -0.00384 0.00000 -0.00384 3.74115 d20 1.68634 -0.00022 -0.00250 0.00000 -0.00250 1.68384 d21 5.80686 -0.00019 -0.00352 0.00000 -0.00352 5.80334 d22 2.77239 0.00030 0.00030 0.00000 0.00030 2.77270 d23 0.71672 0.00040 0.00031 0.00000 0.00031 0.71703 d24 4.85114 0.00077 0.00066 0.00000 0.00066 4.85181 d25 3.14051 0.00025 0.00258 0.00000 0.00258 3.14309 d26 1.05571 -0.00021 0.00230 0.00000 0.00230 1.05800 d27 5.22954 0.00005 0.00269 0.00000 0.00269 5.23222 d28 3.09261 0.00028 0.00164 0.00000 0.00164 3.09424 d29 1.03649 -0.00095 0.00335 0.00000 0.00335 1.03983 d30 5.15098 0.00028 0.00291 0.00000 0.00291 5.15389 d31 3.07332 -0.00012 -0.00098 0.00000 -0.00098 3.07234 d32 1.02863 0.00033 -0.00158 0.00000 -0.00158 1.02705 d33 5.17822 0.00064 -0.00041 0.00000 -0.00041 5.17781 d34 3.23849 0.00019 0.00384 0.00000 0.00384 3.24232 d35 1.13404 0.00017 0.00254 0.00000 0.00254 1.13658 d36 5.28064 0.00011 -0.00081 0.00000 -0.00081 5.27982 d37 2.16794 0.00001 -0.00159 0.00000 -0.00159 2.16635 d38 6.36583 -0.00001 -0.00166 0.00000 -0.00166 6.36416 d39 4.27685 0.00001 -0.00156 0.00000 -0.00156 4.27528 d5 6.52033 0.01487 0.02835 0.00000 0.02835 6.54867 d9 2.87979 -0.05884 0.00000 0.00000 0.00000 2.87979 Item Value Threshold Converged? Maximum Force 0.021138 0.002500 NO RMS Force 0.003938 0.001667 NO Maximum Displacement 0.033716 0.010000 NO RMS Displacement 0.006482 0.006667 YES Predicted change in Energy=-1.276321D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.366938( 1) 3 3 N 2 1.339440( 2) 1 121.537( 42) 4 4 C 3 1.345467( 3) 2 119.157( 43) 1 -0.737( 82) 0 5 5 C 4 1.361733( 4) 3 121.474( 44) 2 1.005( 83) 0 6 6 C 1 1.401554( 5) 2 121.496( 45) 3 -1.653( 84) 0 7 7 C 6 1.532560( 6) 1 122.934( 46) 2 174.181( 85) 0 8 8 Si 7 1.941463( 7) 6 118.018( 47) 1 375.211( 86) 0 9 9 C 8 1.901983( 8) 7 111.360( 48) 6 308.337( 87) 0 10 10 C 8 1.883964( 9) 7 109.395( 49) 6 193.225( 88) 0 11 11 C 8 1.881144( 10) 7 109.665( 50) 6 70.141( 89) 0 12 12 Si 7 1.960726( 11) 6 113.535( 51) 1 165.000( 90) 0 13 13 C 12 1.880109( 12) 7 113.830( 52) 6 197.944( 91) 0 14 14 C 12 1.888186( 13) 7 108.567( 53) 6 79.478( 92) 0 15 15 C 12 1.889690( 14) 7 110.824( 54) 6 315.705( 93) 0 16 16 C 3 1.495452( 15) 2 121.206( 55) 1 179.572( 94) 0 17 17 H 1 1.062589( 16) 2 117.424( 56) 3 179.629( 95) 0 18 18 H 2 1.068737( 17) 1 121.457( 57) 6 179.107( 96) 0 19 19 H 4 1.069480( 18) 3 116.731( 58) 2 181.566( 97) 0 20 20 H 5 1.062982( 19) 4 117.495( 59) 3 182.103( 98) 0 21 21 H 7 1.102291( 20) 6 102.574( 60) 1 264.086( 99) 0 22 22 H 9 1.087218( 21) 8 108.387( 61) 7 214.352(100) 0 23 23 H 9 1.087479( 22) 8 113.944( 62) 7 96.477(101) 0 24 24 H 9 1.088066( 23) 8 112.961( 63) 7 332.507(102) 0 25 25 H 10 1.087901( 24) 8 108.314( 64) 7 158.864(103) 0 26 26 H 10 1.088693( 25) 8 112.336( 65) 7 41.083(104) 0 27 27 H 10 1.081673( 26) 8 114.011( 66) 7 277.988(105) 0 28 28 H 11 1.087980( 27) 8 110.513( 67) 7 180.086(106) 0 29 29 H 11 1.087450( 28) 8 111.905( 68) 7 60.619(107) 0 30 30 H 11 1.088604( 29) 8 112.182( 69) 7 299.784(108) 0 31 31 H 13 1.089361( 30) 12 107.126( 70) 7 177.287(109) 0 32 32 H 13 1.085302( 31) 12 113.433( 71) 7 59.578(110) 0 33 33 H 13 1.084884( 32) 12 113.530( 72) 7 295.296(111) 0 34 34 H 14 1.088459( 33) 12 109.033( 73) 7 176.032(112) 0 35 35 H 14 1.088869( 34) 12 110.529( 74) 7 58.846(113) 0 36 36 H 14 1.086276( 35) 12 115.699( 75) 7 296.667(114) 0 37 37 H 15 1.088625( 36) 12 108.581( 76) 7 185.771(115) 0 38 38 H 15 1.083515( 37) 12 116.373( 77) 7 65.121(116) 0 39 39 H 15 1.088485( 38) 12 110.357( 78) 7 302.512(117) 0 40 40 H 16 1.079141( 39) 3 108.992( 79) 2 124.123(118) 0 41 41 H 16 1.077637( 40) 3 108.795( 80) 2 364.640(119) 0 42 42 H 16 1.079294( 41) 3 109.004( 81) 2 244.956(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.366938 3 7 0 1.141608 0.000000 2.067531 4 6 0 2.314830 -0.015111 1.409046 5 6 0 2.366532 -0.009995 0.048304 6 6 0 1.194573 0.034483 -0.732229 7 6 0 1.240243 -0.094653 -2.258656 8 14 0 -0.416911 0.136252 -3.243440 9 6 0 -1.798040 -0.968736 -2.544137 10 6 0 -0.181037 -0.462411 -5.014114 11 6 0 -0.946643 1.940049 -3.177082 12 14 0 2.955393 0.447015 -3.039235 13 6 0 2.871274 0.806281 -4.882781 14 6 0 4.187757 -0.967098 -2.822878 15 6 0 3.568283 2.057091 -2.262736 16 6 0 1.132992 0.009565 3.562927 17 1 0 -0.943157 -0.006110 -0.489401 18 1 0 -0.911588 -0.012103 1.924666 19 1 0 3.201510 -0.040635 2.006487 20 1 0 3.326130 -0.057322 -0.406517 21 1 0 1.445199 -1.168108 -2.402647 22 1 0 -2.428958 -1.292101 -3.368407 23 1 0 -2.455558 -0.462006 -1.841638 24 1 0 -1.419499 -1.869519 -2.065406 25 1 0 -1.160187 -0.683616 -5.433474 26 1 0 0.399586 -1.381882 -5.066120 27 1 0 0.287534 0.263123 -5.665311 28 1 0 -1.875895 2.084865 -3.724092 29 1 0 -0.204012 2.597634 -3.622762 30 1 0 -1.114675 2.281811 -2.157267 31 1 0 3.861396 1.141031 -5.189879 32 1 0 2.176943 1.600926 -5.136405 33 1 0 2.628583 -0.064207 -5.483050 34 1 0 5.121603 -0.702612 -3.315546 35 1 0 3.820494 -1.870991 -3.306336 36 1 0 4.432039 -1.226164 -1.796619 37 1 0 4.464713 2.377621 -2.790731 38 1 0 3.819113 2.018488 -1.209361 39 1 0 2.828601 2.845177 -2.391531 40 1 0 1.700061 -0.835103 3.922811 41 1 0 0.113862 -0.066796 3.904753 42 1 0 1.566558 0.934639 3.910970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366938 0.000000 3 N 2.361769 1.339440 0.000000 4 C 2.709996 2.315263 1.345467 0.000000 5 C 2.367046 2.709127 2.361740 1.361733 0.000000 6 C 1.401554 2.415512 2.800473 2.417126 1.408794 7 C 2.578505 3.833026 4.328346 3.822709 2.568610 8 Si 3.272963 4.631195 5.536602 5.397310 4.313296 9 C 3.262519 4.412245 5.554049 5.783836 4.998359 10 C 5.038645 6.400346 7.218927 6.905536 5.685321 11 C 3.841064 5.030710 5.969133 5.957553 5.018259 12 Si 4.262760 5.324333 5.437710 4.517863 3.176242 13 C 5.721525 6.924831 7.207542 6.369568 5.023611 14 C 5.142104 6.002262 5.842123 4.724756 3.532222 15 C 4.699387 5.489881 5.373229 4.398539 3.325350 16 C 3.738745 2.471059 1.495452 2.456940 3.724860 17 H 1.062589 2.082205 3.299119 3.770765 3.353086 18 H 2.129666 1.068737 2.058196 3.267361 3.777143 19 H 3.778533 3.265018 2.061208 1.069480 2.128992 20 H 3.351370 3.769823 3.300960 2.078648 1.062982 21 H 3.037398 4.202719 4.630241 4.076109 2.863082 22 H 4.349199 5.476573 6.630828 6.852612 6.026146 23 H 3.104004 4.066715 5.332415 5.789928 5.198918 24 H 3.126657 4.158252 5.209178 5.427326 4.718011 25 H 5.597857 6.932457 7.875955 7.703423 6.552969 26 H 5.266388 6.591927 7.304052 6.889412 5.648742 27 H 5.678702 7.043041 7.784312 7.364365 6.086232 28 H 4.662028 5.812421 6.855281 6.951344 6.051248 29 H 4.462480 5.629070 6.398268 6.204039 5.184993 30 H 3.332110 4.343866 5.305317 5.454901 4.715476 31 H 6.568650 7.694425 7.833849 6.875633 5.567588 32 H 5.803852 7.042408 7.451951 6.743405 5.432515 33 H 6.080905 7.337295 7.695874 6.899408 5.537823 34 H 6.141444 6.974965 6.731385 5.538267 4.402911 35 H 5.387824 6.319515 6.289315 5.286411 4.102551 36 H 4.937032 5.581625 5.221309 4.028090 3.024752 37 H 5.777104 6.547744 6.348135 5.290113 4.261830 38 H 4.485807 5.029635 4.688427 3.640665 2.794003 39 H 4.670700 5.497463 5.551956 4.784307 3.783955 40 H 4.356151 3.181209 2.109818 2.714653 4.017062 41 H 3.906984 2.541246 2.106207 3.327986 4.466537 42 H 4.315477 3.130456 2.110071 2.778769 4.056166 6 7 8 9 10 6 C 0.000000 7 C 1.532560 0.000000 8 Si 2.985535 1.941463 0.000000 9 C 3.639394 3.174380 1.901983 0.000000 10 C 4.524793 3.122153 1.883964 2.995304 0.000000 11 C 3.767399 3.125059 1.881144 3.096212 3.119720 12 Si 2.931372 1.960726 3.392743 4.984435 3.816333 13 C 4.542475 3.218381 3.734774 5.515653 3.308086 14 C 3.785912 3.125275 4.753654 5.992284 4.913511 15 C 3.473887 3.170140 4.531355 6.167028 5.289176 16 C 4.295671 5.823504 6.981754 6.844287 8.689942 17 H 2.151861 2.811644 2.807478 2.424750 4.611081 18 H 3.390748 4.705037 5.193846 4.655228 6.991649 19 H 3.396175 4.694776 6.378557 6.823859 7.804381 20 H 2.158252 2.789755 4.700634 5.626474 5.804677 21 H 2.073484 1.102291 2.423993 3.252440 3.156329 22 H 4.673247 4.016027 2.470656 1.087218 2.906869 23 H 3.847174 3.737352 2.545397 1.087479 3.903595 24 H 3.497993 3.203393 2.532995 1.088066 3.494083 25 H 5.306813 4.023483 2.453750 2.972611 1.087901 26 H 4.628251 3.200862 2.508697 3.370556 1.088693 27 H 5.020985 3.555412 2.525429 3.950799 1.081673 28 H 4.752166 4.075306 2.481281 3.274574 3.320439 29 H 4.108645 3.345903 2.499523 4.052573 3.361587 30 H 3.523327 3.347163 2.504011 3.344056 4.069891 31 H 5.311029 4.121822 4.806465 6.593957 4.352377 32 H 4.776563 3.468981 3.529400 5.396619 3.135664 33 H 4.963509 3.510716 3.785639 5.389839 2.876183 34 H 4.757983 4.068364 5.602145 6.967593 5.573224 35 H 4.141536 3.303136 4.689198 5.741336 4.573058 36 H 3.633641 3.417800 5.240399 6.280043 5.675920 37 H 4.519020 4.097859 5.390634 7.104997 5.881514 38 H 3.324475 3.495275 5.062034 6.500580 6.052455 39 H 3.650113 3.344119 4.312467 5.997918 5.184207 40 H 4.762468 6.242614 7.535267 7.353638 9.140354 41 H 4.762331 6.265550 7.170747 6.786535 8.932507 42 H 4.744255 6.263402 7.467072 7.524079 9.201248 11 12 13 14 15 11 C 0.000000 12 Si 4.180196 0.000000 13 C 4.332589 1.880109 0.000000 14 C 5.910925 1.888186 3.020133 0.000000 15 C 4.608068 1.889690 2.985796 3.137391 0.000000 16 C 7.312960 6.863021 8.659467 7.145906 6.637873 17 H 3.318309 4.680349 5.874662 5.717945 5.268264 18 H 5.462596 6.309092 7.830781 7.032390 6.471873 19 H 6.928180 5.075202 6.948980 5.015354 4.770874 20 H 5.470111 2.706105 4.581445 2.721928 2.823991 21 H 3.997661 2.300989 3.476056 2.781839 3.863802 22 H 3.560991 5.667814 5.898220 6.647116 6.957478 23 H 3.135300 5.615955 6.263565 6.734359 6.542923 24 H 3.996527 5.045230 5.788630 5.729699 6.350998 25 H 3.467062 4.893742 4.333098 5.957859 6.318503 26 H 4.051669 3.739689 3.306193 4.422038 5.452168 27 H 3.244465 3.748008 2.753741 4.980423 5.055606 28 H 1.087980 5.147128 5.051034 6.847959 5.636968 29 H 1.087450 3.866201 3.775444 5.712685 4.046242 30 H 1.088604 4.550802 5.049099 6.254137 4.689533 31 H 5.273235 2.434701 1.089361 3.186442 3.081111 32 H 3.702801 2.517065 1.085302 3.998816 3.225195 33 H 4.702847 2.518012 1.084884 3.212904 3.969051 34 H 6.620154 2.467885 3.130010 1.088459 3.337240 35 H 6.104615 2.488552 3.248689 1.088869 4.072166 36 H 6.392246 2.554232 4.011385 1.086276 3.426820 37 H 5.442748 2.463136 3.063466 3.356320 1.088625 38 H 5.156598 2.562026 3.982695 3.413658 1.083515 39 H 3.960911 2.487324 3.219509 4.070234 1.088485 40 H 8.069386 7.189559 9.033511 7.190992 7.079267 41 H 7.436699 7.520457 9.251288 7.916324 7.381182 42 H 7.587326 7.104364 8.890940 7.472081 6.586459 16 17 18 19 20 16 C 0.000000 17 H 4.553242 0.000000 18 H 2.620053 2.414281 0.000000 19 H 2.589169 4.838276 4.114011 0.000000 20 H 4.535506 4.270399 4.836808 2.416277 0.000000 21 H 6.088716 3.273377 5.061267 4.878143 2.959101 22 H 7.900963 3.485693 5.653090 7.884023 6.589272 23 H 6.504567 2.079361 4.095277 6.854782 5.970867 24 H 6.459435 2.486562 4.430422 6.424862 5.343871 25 H 9.309909 4.994995 7.392899 8.648170 6.766800 26 H 8.771230 4.964078 7.243380 7.724732 5.659595 27 H 9.270354 5.327018 7.689043 8.212186 6.081995 28 H 8.152357 3.963004 6.102101 7.945900 6.531181 29 H 7.753697 4.140503 6.171332 7.088476 5.463966 30 H 6.552536 2.836507 4.686732 6.431178 5.315770 31 H 9.237750 6.818662 8.644526 7.322531 4.960152 32 H 8.905091 5.823421 7.873982 7.400362 5.142203 33 H 9.169075 6.139807 8.210345 7.511455 5.124237 34 H 7.983083 6.727074 8.020973 5.696403 3.478875 35 H 7.612223 5.839973 7.294618 5.653267 3.455827 36 H 6.413694 5.664811 6.623915 4.169327 2.126408 37 H 7.554935 6.342188 7.539918 5.518781 3.593020 38 H 5.833160 5.224610 6.027018 3.868216 2.279600 39 H 6.809652 5.096479 6.386127 5.273475 3.551382 40 H 1.079141 5.209746 3.389782 2.560825 4.689576 41 H 1.077637 4.519908 2.230535 3.624593 5.376412 42 H 1.079294 5.152373 3.314051 2.692821 4.766631 21 22 23 24 25 21 H 0.000000 22 H 3.994642 0.000000 23 H 4.003650 1.738042 0.000000 24 H 2.968535 1.746491 1.761983 0.000000 25 H 4.026001 2.498907 3.824707 3.580152 0.000000 26 H 2.869337 3.300145 4.404010 3.542759 1.747975 27 H 3.746143 3.882501 4.761390 4.519008 1.745267 28 H 4.832982 3.440392 3.219658 4.312389 3.331473 29 H 4.288285 4.488332 4.195624 4.884488 3.867757 30 H 4.302918 3.995879 3.070199 4.163520 4.419203 31 H 4.351872 6.986161 7.326960 6.834734 5.348361 32 H 3.959347 5.719244 6.047416 5.865954 4.055098 33 H 3.479637 5.617665 6.266308 5.596999 3.839388 34 H 3.816545 7.573722 7.722931 6.760956 6.629243 35 H 2.636802 6.276514 6.596924 5.384927 5.544525 36 H 3.048254 7.039045 6.930004 5.892932 6.692837 37 H 4.673357 7.830918 7.540186 7.293027 6.927825 38 H 4.148950 7.393231 6.776733 6.579701 7.066677 39 H 4.245042 6.761160 6.257969 6.354610 6.133207 40 H 6.339343 8.391633 7.115985 6.830843 9.784888 41 H 6.539774 7.801677 6.307069 6.422134 9.444901 42 H 6.655677 8.597200 7.156852 7.245475 9.867752 26 27 28 29 30 26 H 0.000000 27 H 1.754316 0.000000 28 H 4.358576 3.430378 0.000000 29 H 4.275998 3.140631 1.751682 0.000000 30 H 4.917017 4.283417 1.753051 1.754060 0.000000 31 H 4.285385 3.710693 5.996320 4.594027 5.937962 32 H 3.472906 2.374726 4.319065 2.992238 4.491505 33 H 2.622693 2.370838 5.291763 4.309253 5.529612 34 H 5.081669 5.460976 7.543336 6.272813 7.009961 35 H 3.877974 4.754052 6.947817 6.022075 6.551489 36 H 5.193705 5.861883 7.380250 6.280860 6.572822 37 H 5.986360 5.493918 6.415620 4.747387 5.616051 38 H 6.174971 5.950533 6.225864 4.727098 5.030916 39 H 5.560716 4.882792 4.948340 3.282370 3.990198 40 H 9.098961 9.753636 8.932458 8.505577 7.389535 41 H 9.071255 9.577324 8.172396 7.991478 6.616142 42 H 9.344316 9.684626 8.453856 7.915655 6.769592 31 32 33 34 35 31 H 0.000000 32 H 1.746924 0.000000 33 H 1.748821 1.759775 0.000000 34 H 2.915521 4.158465 3.364637 0.000000 35 H 3.552700 4.254952 3.069723 1.748736 0.000000 36 H 4.176536 4.922607 4.265252 1.748355 1.751866 37 H 2.765692 3.367392 4.072159 3.192925 4.327998 38 H 4.076302 4.277003 4.900959 3.679251 4.418750 39 H 3.435335 3.083366 4.249943 4.324173 4.905401 40 H 9.571707 9.393138 9.482966 8.007391 7.604595 41 H 9.910357 9.422321 9.718779 8.809907 8.306266 42 H 9.387988 9.092387 9.506482 8.218362 8.064819 36 37 38 39 40 36 H 0.000000 37 H 3.738528 0.000000 38 H 3.353851 1.745425 0.000000 39 H 4.415965 1.747808 1.749873 0.000000 40 H 6.350473 7.939555 6.242799 7.395199 0.000000 41 H 7.245442 8.350724 6.650673 7.449335 1.762569 42 H 6.742153 7.442735 5.697940 6.705552 1.774810 41 42 41 H 0.000000 42 H 1.764437 0.000000 Interatomic angles: C1-C2-N3=121.537 C2-N3-C4=119.1571 N3-C4-C5=121.4745 C2-C1-C6=121.4961 C1-C6-C7=122.9343 C6-C7-Si8=118.0181 C7-Si8-C9=111.3597 C7-Si8-C10=109.3949 C9-Si8-C10=104.5878 C7-Si8-C11=109.6646 C9-Si8-C11=109.854 C10-Si8-C11=111.9077 C6-C7-Si12=113.5347 Si8-C7-Si12=120.7879 C7-Si12-C13=113.8296 C7-Si12-C14=108.5669 C13-Si12-C14=106.539 C7-Si12-C15=110.8244 C13-Si12-C15=104.7511 C14-Si12-C15=112.2929 C2-N3-C16=121.2062 C4-N3-C16=119.6359 C2-C1-H17=117.4242 C6-C1-H17=121.067 C1-C2-H18=121.4569 N3-C2-H18=117.002 N3-C4-H19=116.7314 C5-C4-H19=121.7916 C4-C5-H20=117.4949 C6-C7-H21=102.5743 Si8-C7-H21=102.0209 Si12-C7-H21= 93.1172 Si8-C9-H22=108.3871 Si8-C9-H23=113.9444 H22-C9-H23=106.1096 Si8-C9-H24=112.9611 H22-C9-H24=106.8119 H23-C9-H24=108.1731 Si8-C10-H25=108.3139 Si8-C10-H26=112.3364 H25-C10-H26=106.8501 Si8-C10-H27=114.0113 H25-C10-H27=107.1099 H26-C10-H27=107.8607 Si8-C11-H28=110.5127 Si8-C11-H29=111.9054 H28-C11-H29=107.2614 Si8-C11-H30=112.1819 H28-C11-H30=107.3004 H29-C11-H30=107.4281 Si12-C13-H31=107.1263 Si12-C13-H32=113.4333 H31-C13-H32=106.8941 Si12-C13-H33=113.5298 H31-C13-H33=107.092 H32-C13-H33=108.3654 Si12-C14-H34=109.0331 Si12-C14-H35=110.5292 H34-C14-H35=106.8652 Si12-C14-H36=115.6986 H34-C14-H36=107.0158 H35-C14-H36=107.2981 Si12-C15-H37=108.5809 Si12-C15-H38=116.3728 H37-C15-H38=106.9408 Si12-C15-H39=110.3569 H37-C15-H39=106.7988 H38-C15-H39=107.3461 N3-C16-H40=108.9925 N3-C16-H41=108.795 H40-C16-H41=109.6155 N3-C16-H42=109.0036 H40-C16-H42=110.6247 H41-C16-H42=109.7763 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.666589 1.223604 -0.002448 2 6 0 -3.031388 1.201476 0.070716 3 7 0 -3.718085 0.053440 0.003196 4 6 0 -3.048305 -1.102695 -0.155000 5 6 0 -1.688832 -1.132614 -0.227502 6 6 0 -0.920223 0.042878 -0.117243 7 6 0 0.597253 0.033897 -0.331547 8 14 0 1.574567 1.678792 -0.002220 9 6 0 0.800339 3.143485 -0.936449 10 6 0 3.312318 1.527223 -0.713955 11 6 0 1.601191 2.040578 1.843615 12 14 0 1.425515 -1.710662 0.007484 13 6 0 3.284915 -1.629845 0.273774 14 6 0 1.145844 -2.812191 -1.500384 15 6 0 0.745307 -2.480400 1.593596 16 6 0 -5.210715 0.036939 0.093539 17 1 0 -1.188862 2.171182 0.052045 18 1 0 -3.599126 2.101217 0.172392 19 1 0 -3.636267 -1.992902 -0.229969 20 1 0 -1.226556 -2.076402 -0.387179 21 1 0 0.684510 -0.069896 -1.425466 22 1 0 1.598530 3.814537 -1.244057 23 1 0 0.119326 3.740564 -0.334511 24 1 0 0.277253 2.841017 -1.841315 25 1 0 3.707926 2.529132 -0.866274 26 1 0 3.320382 1.033839 -1.684398 27 1 0 4.007496 1.005006 -0.070500 28 1 0 2.144860 2.961471 2.043814 29 1 0 2.090523 1.248354 2.405295 30 1 0 0.599809 2.160193 2.253478 31 1 0 3.620972 -2.641279 0.499103 32 1 0 3.573890 -1.006906 1.114203 33 1 0 3.833836 -1.299051 -0.601573 34 1 0 1.662701 -3.758176 -1.349676 35 1 0 1.574911 -2.356204 -2.391234 36 1 0 0.109737 -3.048395 -1.725520 37 1 0 1.300086 -3.393673 1.801581 38 1 0 -0.305723 -2.743679 1.588519 39 1 0 0.908781 -1.813727 2.438357 40 1 0 -5.609950 -0.456441 -0.779234 41 1 0 -5.567615 1.053118 0.129660 42 1 0 -5.502673 -0.484806 0.992104 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5406427 0.3031918 0.2235400 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1411.9624435939 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65097018 A.U. after 11 cycles Convg = 0.9472D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001249074 0.010706281 -0.001040176 2 6 -0.000130600 -0.000422756 -0.000594725 3 7 0.000160108 0.000059442 0.000344494 4 6 0.000189745 0.000003549 -0.000257122 5 6 -0.000213793 0.001946437 0.000349199 6 6 0.000142762 -0.014895955 -0.000111949 7 6 0.009941763 -0.010189899 0.000707008 8 14 0.002062783 0.002649466 -0.001166431 9 6 0.000682666 0.000205306 0.000931781 10 6 -0.000064283 -0.000242935 0.000287782 11 6 -0.000134309 -0.000287393 0.000055621 12 14 -0.004351891 0.015762196 -0.003292777 13 6 0.000395803 -0.002197819 -0.000387362 14 6 -0.000553787 0.000059024 0.000924075 15 6 0.001001375 -0.000400225 -0.000171538 16 6 0.000022730 0.000028838 -0.000070693 17 1 -0.000346309 -0.000204763 -0.000374730 18 1 -0.000020325 0.000156758 -0.000053440 19 1 0.000000154 -0.000096560 -0.000017031 20 1 0.000478149 0.001066375 0.000117839 21 1 -0.007784625 -0.004210196 0.003501237 22 1 0.000209482 0.000068034 -0.000202873 23 1 0.000180295 0.000173478 0.000196316 24 1 -0.000094646 -0.000145128 -0.000106019 25 1 -0.000008819 0.000082679 -0.000025553 26 1 -0.000303145 0.000004155 -0.000067338 27 1 0.000411546 0.000727569 -0.000031828 28 1 -0.000112721 0.000100167 0.000094964 29 1 0.000489176 -0.000127305 -0.000087272 30 1 0.000012013 0.000020005 -0.000068191 31 1 -0.000001469 -0.000142225 -0.000118654 32 1 -0.000598325 0.000211304 0.000482137 33 1 0.000039080 0.000413209 -0.000230189 34 1 -0.000194380 0.000169981 0.000008686 35 1 0.000263387 -0.000216095 -0.000058624 36 1 0.000025288 -0.000298138 -0.000219549 37 1 0.000052683 0.000143653 0.000079804 38 1 -0.000047206 -0.000349745 0.000940978 39 1 -0.000538746 -0.000337405 -0.000298949 40 1 0.000006138 0.000007047 0.000011319 41 1 -0.000010827 0.000002715 0.000004236 42 1 -0.000007846 -0.000003124 0.000015539 ------------------------------------------------------------------- Cartesian Forces: Max 0.015762196 RMS 0.002736437 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000150( 1) 3 N 2 0.000793( 2) 1 0.002558( 42) 4 C 3 0.000269( 3) 2 0.002325( 43) 1 0.015059( 82) 0 5 C 4 -0.000445( 4) 3 0.001207( 44) 2 0.006454( 83) 0 6 C 1 -0.000188( 5) 2 0.001819( 45) 3 0.015478( 84) 0 7 C 6 -0.001780( 6) 1 -0.004136( 46) 2 0.007258( 85) 0 8 Si 7 -0.002363( 7) 6 0.001703( 47) 1 0.013231( 86) 0 9 C 8 -0.000584( 8) 7 -0.003282( 48) 6 0.001442( 87) 0 10 C 8 -0.000330( 9) 7 0.000329( 49) 6 -0.002285( 88) 0 11 C 8 -0.000354( 10) 7 -0.001191( 50) 6 0.000899( 89) 0 12 Si 7 0.000530( 11) 6 0.003490( 51) 1 -0.045053( 90) 0 13 C 12 -0.000071( 12) 7 -0.002569( 52) 6 -0.003877( 91) 0 14 C 12 -0.000011( 13) 7 -0.001784( 53) 6 -0.000828( 92) 0 15 C 12 -0.000426( 14) 7 -0.001285( 54) 6 0.003143( 93) 0 16 C 3 -0.000039( 15) 2 0.000003( 55) 1 -0.000072( 94) 0 17 H 1 0.000481( 16) 2 0.000346( 56) 3 -0.000361( 95) 0 18 H 2 -0.000012( 17) 1 -0.000111( 57) 6 -0.000271( 96) 0 19 H 4 -0.000007( 18) 3 0.000029( 58) 2 0.000175( 97) 0 20 H 5 0.000334( 19) 4 -0.000565( 59) 3 -0.001943( 98) 0 21 H 7 0.002195( 20) 6 -0.008200( 60) 1 0.017042( 99) 0 22 H 9 0.000012( 21) 8 -0.000585( 61) 7 0.000180( 100) 0 23 H 9 0.000099( 22) 8 -0.000449( 62) 7 -0.000393( 101) 0 24 H 9 0.000041( 23) 8 0.000219( 63) 7 -0.000318( 102) 0 25 H 10 0.000001( 24) 8 -0.000008( 64) 7 0.000170( 103) 0 26 H 10 -0.000162( 25) 8 0.000190( 65) 7 0.000473( 104) 0 27 H 10 0.000685( 26) 8 -0.000959( 66) 7 0.000183( 105) 0 28 H 11 0.000062( 27) 8 0.000240( 67) 7 0.000230( 106) 0 29 H 11 0.000293( 28) 8 -0.000824( 68) 7 -0.000245( 107) 0 30 H 11 -0.000059( 29) 8 0.000080( 69) 7 0.000024( 108) 0 31 H 13 -0.000012( 30) 12 0.000200( 70) 7 0.000310( 109) 0 32 H 13 0.000425( 31) 12 -0.001284( 71) 7 -0.000470( 110) 0 33 H 13 -0.000213( 32) 12 0.000867( 72) 7 0.000056( 111) 0 34 H 14 -0.000129( 33) 12 -0.000459( 73) 7 0.000028( 112) 0 35 H 14 0.000117( 34) 12 0.000629( 74) 7 0.000216( 113) 0 36 H 14 -0.000131( 35) 12 0.000618( 75) 7 0.000321( 114) 0 37 H 15 0.000047( 36) 12 0.000341( 76) 7 -0.000011( 115) 0 38 H 15 0.000916( 37) 12 -0.000763( 77) 7 -0.000326( 116) 0 39 H 15 0.000157( 38) 12 -0.001404( 78) 7 0.000108( 117) 0 40 H 16 0.000001( 39) 3 0.000023( 79) 2 0.000017( 118) 0 41 H 16 0.000011( 40) 3 0.000001( 80) 2 -0.000007( 119) 0 42 H 16 -0.000001( 41) 3 0.000034( 81) 2 0.000011( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.045052994 RMS 0.005213253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 4 out of a maximum of 130 on scan point 7 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 3 4 Maximum step size ( 0.071) exceeded in linear search. -- Step size scaled by 0.938 Quartic linear search produced a step of 1.00000. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.58314 -0.00015 -0.00026 0.00000 -0.00026 2.58287 r2 2.53117 0.00079 -0.00002 0.00000 -0.00002 2.53115 r3 2.54256 0.00027 -0.00072 0.00000 -0.00072 2.54185 r4 2.57330 -0.00045 0.00042 0.00000 0.00042 2.57372 r5 2.64855 -0.00019 0.00096 0.00000 0.00096 2.64951 r6 2.89612 -0.00178 0.00152 0.00000 0.00152 2.89764 r7 3.66883 -0.00236 0.00166 0.00000 0.00166 3.67049 r8 3.59423 -0.00058 0.00072 0.00000 0.00072 3.59495 r9 3.56018 -0.00033 0.00035 0.00000 0.00035 3.56053 r10 3.55485 -0.00035 -0.00067 0.00000 -0.00067 3.55418 r11 3.70523 0.00053 0.00083 0.00000 0.00083 3.70607 r12 3.55289 -0.00007 0.00025 0.00000 0.00025 3.55314 r13 3.56815 -0.00001 -0.00084 0.00000 -0.00084 3.56732 r14 3.57100 -0.00043 0.00201 0.00000 0.00201 3.57300 r15 2.82599 -0.00004 0.00000 0.00000 0.00000 2.82600 r16 2.00800 0.00048 -0.00026 0.00000 -0.00026 2.00775 r17 2.01962 -0.00001 -0.00001 0.00000 -0.00001 2.01961 r18 2.02102 -0.00001 0.00001 0.00000 0.00001 2.02104 r19 2.00874 0.00033 -0.00106 0.00000 -0.00106 2.00769 r20 2.08303 0.00220 0.00107 0.00000 0.00107 2.08410 r21 2.05454 0.00001 -0.00011 0.00000 -0.00011 2.05444 r22 2.05504 0.00010 0.00008 0.00000 0.00008 2.05512 r23 2.05615 0.00004 -0.00004 0.00000 -0.00004 2.05611 r24 2.05583 0.00000 -0.00009 0.00000 -0.00009 2.05574 r25 2.05733 -0.00016 0.00001 0.00000 0.00001 2.05735 r26 2.04407 0.00069 -0.00021 0.00000 -0.00021 2.04385 r27 2.05598 0.00006 -0.00004 0.00000 -0.00004 2.05594 r28 2.05498 0.00029 -0.00004 0.00000 -0.00004 2.05494 r29 2.05716 -0.00006 0.00008 0.00000 0.00008 2.05725 r30 2.05859 -0.00001 0.00002 0.00000 0.00002 2.05862 r31 2.05092 0.00042 -0.00007 0.00000 -0.00007 2.05085 r32 2.05013 -0.00021 0.00008 0.00000 0.00008 2.05022 r33 2.05689 -0.00013 -0.00010 0.00000 -0.00010 2.05679 r34 2.05766 0.00012 -0.00001 0.00000 -0.00001 2.05765 r35 2.05276 -0.00013 0.00026 0.00000 0.00026 2.05302 r36 2.05720 0.00005 0.00027 0.00000 0.00027 2.05747 r37 2.04755 0.00092 -0.00101 0.00000 -0.00101 2.04653 r38 2.05694 0.00016 -0.00013 0.00000 -0.00013 2.05680 r39 2.03928 0.00000 0.00001 0.00000 0.00001 2.03929 r40 2.03644 0.00001 -0.00001 0.00000 -0.00001 2.03643 r41 2.03957 0.00000 -0.00001 0.00000 -0.00001 2.03956 a1 2.12122 0.00256 -0.00016 0.00000 -0.00016 2.12107 a2 2.07968 0.00232 -0.00063 0.00000 -0.00063 2.07905 a3 2.12013 0.00121 0.00049 0.00000 0.00049 2.12062 a4 2.12051 0.00182 0.00133 0.00000 0.00133 2.12184 a5 2.14561 -0.00414 -0.00258 0.00000 -0.00258 2.14303 a6 2.05980 0.00170 0.00402 0.00000 0.00402 2.06382 a7 1.94359 -0.00328 0.00308 0.00000 0.00308 1.94668 a8 1.90930 0.00033 -0.00065 0.00000 -0.00065 1.90865 a9 1.91401 -0.00119 -0.00046 0.00000 -0.00046 1.91355 a10 1.98155 0.00349 0.00950 0.00000 0.00950 1.99106 a11 1.98670 -0.00257 -0.00198 0.00000 -0.00198 1.98472 a12 1.89485 -0.00178 -0.00428 0.00000 -0.00428 1.89056 a13 1.93425 -0.00128 0.01001 0.00000 0.01001 1.94426 a14 2.11545 0.00000 0.00022 0.00000 0.00022 2.11566 a15 2.04944 0.00035 -0.00087 0.00000 -0.00087 2.04857 a16 2.11982 -0.00011 0.00002 0.00000 0.00002 2.11985 a17 2.03735 0.00003 0.00017 0.00000 0.00017 2.03752 a18 2.05067 -0.00057 -0.00196 0.00000 -0.00196 2.04872 a19 1.79026 -0.00820 -0.00454 0.00000 -0.00454 1.78572 a20 1.89171 -0.00058 -0.00042 0.00000 -0.00042 1.89129 a21 1.98871 -0.00045 -0.00034 0.00000 -0.00034 1.98836 a22 1.97154 0.00022 0.00090 0.00000 0.00090 1.97244 a23 1.89043 -0.00001 -0.00013 0.00000 -0.00013 1.89030 a24 1.96064 0.00019 0.00009 0.00000 0.00009 1.96073 a25 1.98987 -0.00096 0.00046 0.00000 0.00046 1.99034 a26 1.92881 0.00024 0.00023 0.00000 0.00023 1.92904 a27 1.95312 -0.00082 -0.00012 0.00000 -0.00012 1.95299 a28 1.95794 0.00008 -0.00104 0.00000 -0.00104 1.95691 a29 1.86971 0.00020 -0.00053 0.00000 -0.00053 1.86917 a30 1.97978 -0.00128 -0.00168 0.00000 -0.00168 1.97810 a31 1.98147 0.00087 0.00219 0.00000 0.00219 1.98366 a32 1.90299 -0.00046 0.00075 0.00000 0.00075 1.90374 a33 1.92910 0.00063 -0.00007 0.00000 -0.00007 1.92903 a34 2.01932 0.00062 -0.00219 0.00000 -0.00219 2.01713 a35 1.89509 0.00034 -0.00373 0.00000 -0.00373 1.89136 a36 2.03109 -0.00076 0.00880 0.00000 0.00880 2.03989 a37 1.92609 -0.00140 -0.00169 0.00000 -0.00169 1.92440 a38 1.90228 0.00002 0.00003 0.00000 0.00003 1.90231 a39 1.89883 0.00000 -0.00005 0.00000 -0.00005 1.89878 a40 1.90247 0.00003 -0.00007 0.00000 -0.00007 1.90241 d1 -0.01286 0.01506 -0.00279 0.00000 -0.00279 -0.01565 d2 0.01755 0.00645 0.00287 0.00000 0.00287 0.02041 d3 -0.02886 0.01548 -0.00410 0.00000 -0.00410 -0.03295 d4 3.04004 0.00726 -0.00655 0.00000 -0.00655 3.03349 d6 5.38150 0.00144 -0.00101 0.00000 -0.00101 5.38050 d7 3.37241 -0.00228 0.00079 0.00000 0.00079 3.37321 d8 1.22419 0.00090 0.00011 0.00000 0.00011 1.22431 d10 3.45477 -0.00388 -0.02526 0.00000 -0.02526 3.42951 d11 1.38715 -0.00083 -0.02632 0.00000 -0.02632 1.36082 d12 5.51010 0.00314 -0.03352 0.00000 -0.03352 5.47657 d13 3.13411 -0.00007 -0.00070 0.00000 -0.00070 3.13342 d14 3.13511 -0.00036 -0.00076 0.00000 -0.00076 3.13436 d15 3.12601 -0.00027 -0.00226 0.00000 -0.00226 3.12375 d16 3.16893 0.00017 0.00384 0.00000 0.00384 3.17277 d17 3.17829 -0.00194 0.00627 0.00000 0.00627 3.18456 d18 4.60917 0.01704 0.03372 0.00000 0.03372 4.64289 d19 3.74115 0.00018 -0.00384 0.00000 -0.00384 3.73732 d20 1.68384 -0.00039 -0.00250 0.00000 -0.00250 1.68134 d21 5.80334 -0.00032 -0.00352 0.00000 -0.00352 5.79981 d22 2.77270 0.00017 0.00030 0.00000 0.00030 2.77300 d23 0.71703 0.00047 0.00031 0.00000 0.00031 0.71733 d24 4.85181 0.00018 0.00066 0.00000 0.00066 4.85247 d25 3.14309 0.00023 0.00258 0.00000 0.00258 3.14567 d26 1.05800 -0.00024 0.00230 0.00000 0.00230 1.06030 d27 5.23222 0.00002 0.00269 0.00000 0.00269 5.23491 d28 3.09424 0.00031 0.00164 0.00000 0.00164 3.09588 d29 1.03983 -0.00047 0.00335 0.00000 0.00335 1.04318 d30 5.15389 0.00006 0.00291 0.00000 0.00291 5.15680 d31 3.07234 0.00003 -0.00098 0.00000 -0.00098 3.07137 d32 1.02705 0.00022 -0.00158 0.00000 -0.00158 1.02547 d33 5.17781 0.00032 -0.00041 0.00000 -0.00041 5.17740 d34 3.24232 -0.00001 0.00384 0.00000 0.00384 3.24616 d35 1.13658 -0.00033 0.00254 0.00000 0.00254 1.13912 d36 5.27982 0.00011 -0.00081 0.00000 -0.00081 5.27901 d37 2.16635 0.00002 -0.00159 0.00000 -0.00159 2.16476 d38 6.36416 -0.00001 -0.00166 0.00000 -0.00166 6.36250 d39 4.27528 0.00001 -0.00156 0.00000 -0.00156 4.27372 d5 6.54867 0.01323 0.02835 0.00000 0.02835 6.57702 d9 2.87979 -0.04505 0.00000 0.00000 0.00000 2.87979 Item Value Threshold Converged? Maximum Force 0.017042 0.002500 NO RMS Force 0.003217 0.001667 NO Maximum Displacement 0.033716 0.010000 NO RMS Displacement 0.006482 0.006667 YES Predicted change in Energy=-3.866268D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.366798( 1) 3 3 N 2 1.339430( 2) 1 121.528( 42) 4 4 C 3 1.345088( 3) 2 119.121( 43) 1 -0.897( 82) 0 5 5 C 4 1.361954( 4) 3 121.503( 44) 2 1.170( 83) 0 6 6 C 1 1.402060( 5) 2 121.572( 45) 3 -1.888( 84) 0 7 7 C 6 1.533364( 6) 1 122.787( 46) 2 173.806( 85) 0 8 8 Si 7 1.942340( 7) 6 118.248( 47) 1 376.835( 86) 0 9 9 C 8 1.902366( 8) 7 111.536( 48) 6 308.280( 87) 0 10 10 C 8 1.884149( 9) 7 109.357( 49) 6 193.270( 88) 0 11 11 C 8 1.880792( 10) 7 109.638( 50) 6 70.148( 89) 0 12 12 Si 7 1.961167( 11) 6 114.079( 51) 1 165.000( 90) 0 13 13 C 12 1.880240( 12) 7 113.716( 52) 6 196.496( 91) 0 14 14 C 12 1.887743( 13) 7 108.321( 53) 6 77.969( 92) 0 15 15 C 12 1.890752( 14) 7 111.398( 54) 6 313.785( 93) 0 16 16 C 3 1.495452( 15) 2 121.219( 55) 1 179.531( 94) 0 17 17 H 1 1.062453( 16) 2 117.374( 56) 3 179.585( 95) 0 18 18 H 2 1.068730( 17) 1 121.458( 57) 6 178.978( 96) 0 19 19 H 4 1.069488( 18) 3 116.741( 58) 2 181.786( 97) 0 20 20 H 5 1.062423( 19) 4 117.383( 59) 3 182.462( 98) 0 21 21 H 7 1.102857( 20) 6 102.314( 60) 1 266.018( 99) 0 22 22 H 9 1.087161( 21) 8 108.363( 61) 7 214.132(100) 0 23 23 H 9 1.087523( 22) 8 113.925( 62) 7 96.333(101) 0 24 24 H 9 1.088046( 23) 8 113.012( 63) 7 332.305(102) 0 25 25 H 10 1.087851( 24) 8 108.306( 64) 7 158.881(103) 0 26 26 H 10 1.088700( 25) 8 112.341( 65) 7 41.100(104) 0 27 27 H 10 1.081559( 26) 8 114.038( 66) 7 278.026(105) 0 28 28 H 11 1.087956( 27) 8 110.526( 67) 7 180.234(106) 0 29 29 H 11 1.087429( 28) 8 111.898( 68) 7 60.751(107) 0 30 30 H 11 1.088648( 29) 8 112.122( 69) 7 299.938(108) 0 31 31 H 13 1.089373( 30) 12 107.096( 70) 7 177.381(109) 0 32 32 H 13 1.085264( 31) 12 113.337( 71) 7 59.770(110) 0 33 33 H 13 1.084928( 32) 12 113.655( 72) 7 295.463(111) 0 34 34 H 14 1.088407( 33) 12 109.076( 73) 7 175.976(112) 0 35 35 H 14 1.088862( 34) 12 110.525( 74) 7 58.755(113) 0 36 36 H 14 1.086413( 35) 12 115.573( 75) 7 296.643(114) 0 37 37 H 15 1.088768( 36) 12 108.367( 76) 7 185.991(115) 0 38 38 H 15 1.082979( 37) 12 116.877( 77) 7 65.267(116) 0 39 39 H 15 1.088414( 38) 12 110.260( 78) 7 302.465(117) 0 40 40 H 16 1.079148( 39) 3 108.994( 79) 2 124.032(118) 0 41 41 H 16 1.077632( 40) 3 108.792( 80) 2 364.545(119) 0 42 42 H 16 1.079287( 41) 3 109.000( 81) 2 244.866(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.366798 3 7 0 1.141708 0.000000 2.067208 4 6 0 2.314054 -0.018392 1.408022 5 6 0 2.365419 -0.013264 0.047046 6 6 0 1.193880 0.039358 -0.734080 7 6 0 1.234880 -0.098454 -2.260688 8 14 0 -0.415314 0.160898 -3.251788 9 6 0 -1.824241 -0.910690 -2.554921 10 6 0 -0.186433 -0.454495 -5.017835 11 6 0 -0.907026 1.975451 -3.197035 12 14 0 2.936915 0.447105 -3.067919 13 6 0 2.833317 0.746513 -4.921274 14 6 0 4.188539 -0.942228 -2.809534 15 6 0 3.535320 2.097829 -2.366517 16 6 0 1.133652 0.010458 3.562602 17 1 0 -0.943457 -0.006828 -0.488516 18 1 0 -0.911544 -0.013781 1.924544 19 1 0 3.201196 -0.047468 2.004629 20 1 0 3.324795 -0.069229 -0.405952 21 1 0 1.411570 -1.178790 -2.394665 22 1 0 -2.459888 -1.220072 -3.380847 23 1 0 -2.472325 -0.387028 -1.856013 24 1 0 -1.469192 -1.819519 -2.073448 25 1 0 -1.168701 -0.657732 -5.438863 26 1 0 0.374791 -1.386350 -5.061906 27 1 0 0.299684 0.256082 -5.672465 28 1 0 -1.832986 2.136468 -3.745051 29 1 0 -0.150566 2.614372 -3.646532 30 1 0 -1.067553 2.326169 -2.179006 31 1 0 3.815983 1.086423 -5.246176 32 1 0 2.125693 1.523416 -5.192359 33 1 0 2.598481 -0.144667 -5.493743 34 1 0 5.117044 -0.683056 -3.314845 35 1 0 3.830991 -1.866835 -3.259958 36 1 0 4.438587 -1.161828 -1.775346 37 1 0 4.420775 2.405199 -2.920512 38 1 0 3.799543 2.116641 -1.316433 39 1 0 2.783694 2.869058 -2.524340 40 1 0 1.699195 -0.835100 3.922814 41 1 0 0.114479 -0.063635 3.904782 42 1 0 1.569137 0.934912 3.909875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366798 0.000000 3 N 2.361535 1.339430 0.000000 4 C 2.708821 2.314495 1.345088 0.000000 5 C 2.365924 2.708713 2.361927 1.361954 0.000000 6 C 1.402060 2.416731 2.802051 2.418001 1.409053 7 C 2.577855 3.833182 4.330019 3.824979 2.571189 8 Si 3.282149 4.640012 5.544540 5.403280 4.317999 9 C 3.268766 4.420078 5.566891 5.798844 5.012868 10 C 5.041824 6.403504 7.222767 6.908999 5.688555 11 C 3.866023 5.055064 5.984311 5.962996 5.018759 12 Si 4.270538 5.337798 5.458223 4.542982 3.200243 13 C 5.727469 6.937205 7.228949 6.396460 5.047811 14 C 5.130803 5.989441 5.826971 4.706905 3.513801 15 C 4.743393 5.553109 5.457855 4.496334 3.413308 16 C 3.738638 2.471200 1.495452 2.456908 3.725177 17 H 1.062453 2.081430 3.298437 3.769400 3.351944 18 H 2.129547 1.068730 2.058249 3.266696 3.776703 19 H 3.777359 3.264466 2.060985 1.069488 2.128808 20 H 3.350201 3.768514 3.299573 2.077181 1.062423 21 H 3.019353 4.186965 4.622844 4.076939 2.868838 22 H 4.355428 5.484501 6.643897 6.867884 6.040730 23 H 3.115600 4.080281 5.348148 5.805105 5.212015 24 H 3.125438 4.159864 5.222306 5.447720 4.739545 25 H 5.601759 6.936533 7.881098 7.708318 6.557480 26 H 5.261685 6.587159 7.303040 6.891445 5.652376 27 H 5.686145 7.050291 7.789552 7.366567 6.087086 28 H 4.685054 5.835694 6.869909 6.956689 6.052103 29 H 4.489411 5.656067 6.414963 6.209213 5.184320 30 H 3.361368 4.373037 5.321863 5.458846 4.713126 31 H 6.577568 7.711904 7.862420 6.910482 5.597468 32 H 5.813773 7.061297 7.482669 6.780685 5.465366 33 H 6.079000 7.337578 7.701369 6.908777 5.547245 34 H 6.135055 6.969109 6.725797 5.532088 4.395722 35 H 5.365528 6.290345 6.252681 5.244796 4.064469 36 H 4.919629 5.560932 5.194658 3.994361 2.989705 37 H 5.818730 6.611298 6.435419 5.389645 4.345096 38 H 4.544193 5.110423 4.795131 3.766656 2.907281 39 H 4.727868 5.578656 5.657731 4.901163 3.885198 40 H 4.355815 3.180860 2.109848 2.714635 4.017567 41 H 3.906978 2.541362 2.106164 3.327761 4.466698 42 H 4.315481 3.131053 2.110018 2.779021 4.056421 6 7 8 9 10 6 C 0.000000 7 C 1.533364 0.000000 8 Si 2.990507 1.942340 0.000000 9 C 3.650631 3.178761 1.902366 0.000000 10 C 4.527661 3.122300 1.884149 2.992737 0.000000 11 C 3.772056 3.124994 1.880792 3.095707 3.120769 12 Si 2.941297 1.961167 3.369445 4.977487 3.790826 13 C 4.551968 3.216782 3.699153 5.480765 3.251251 14 C 3.773460 3.120462 4.754781 6.018251 4.924922 15 C 3.519161 3.182277 4.488087 6.149112 5.234052 16 C 4.297202 5.825189 6.989839 6.857239 8.693832 17 H 2.151894 2.809652 2.818286 2.421316 4.613916 18 H 3.391743 4.704304 5.202996 4.658654 6.994043 19 H 3.396672 4.697012 6.383767 6.840296 7.807477 20 H 2.158763 2.794395 4.705333 5.642578 5.809184 21 H 2.070946 1.102857 2.422174 3.250850 3.155826 22 H 4.684182 4.020459 2.470631 1.087161 2.904210 23 H 3.857667 3.740375 2.545526 1.087523 3.902175 24 H 3.513016 3.210783 2.534007 1.088046 3.489724 25 H 5.310622 4.023778 2.453781 2.968306 1.087851 26 H 4.629646 3.200820 2.508938 3.368526 1.088700 27 H 5.023365 3.555349 2.525858 3.948607 1.081559 28 H 4.756651 4.075538 2.481124 3.271339 3.323282 29 H 4.113467 3.346558 2.499090 4.052020 3.361503 30 H 3.525818 3.344648 2.502933 3.345316 4.070309 31 H 5.322666 4.120578 4.768444 6.560750 4.294870 32 H 4.790298 3.466800 3.475484 5.336940 3.047707 33 H 4.966000 3.509157 3.768646 5.365066 2.842222 34 H 4.751151 4.064996 5.596715 6.986468 5.574880 35 H 4.119222 3.296286 4.705622 5.778662 4.607009 36 H 3.613198 3.410287 5.243075 6.316155 5.692527 37 H 4.559664 4.105310 5.341759 7.080183 5.814033 38 H 3.382856 3.517920 5.033443 6.505807 6.016571 39 H 3.706715 3.357747 4.254053 5.959907 5.107365 40 H 4.765153 6.244513 7.545732 7.374372 9.145254 41 H 4.763902 6.266541 7.179665 6.797345 8.936242 42 H 4.744382 6.265415 7.471718 7.530926 9.204156 11 12 13 14 15 11 C 0.000000 12 Si 4.138646 0.000000 13 C 4.298075 1.880240 0.000000 14 C 5.884538 1.887743 3.024552 0.000000 15 C 4.520971 1.890752 2.974164 3.140844 0.000000 16 C 7.329274 6.885218 8.683709 7.130503 6.729010 17 H 3.356610 4.681523 5.872042 5.709596 5.293006 18 H 5.494327 6.320422 7.840105 7.020282 6.530444 19 H 6.930151 5.103448 6.980965 4.995159 4.880661 20 H 5.466184 2.739182 4.614663 2.699146 2.929893 21 H 3.996112 2.328837 3.480216 2.817736 3.904784 22 H 3.557602 5.657109 5.853066 6.678710 6.926749 23 H 3.135253 5.605744 6.231418 6.751634 6.521268 24 H 3.997533 5.053744 5.762483 5.772468 6.362126 25 H 3.468128 4.868071 4.272698 5.974473 6.257814 26 H 4.052468 3.728541 3.257795 4.451415 5.421583 27 H 3.246556 3.711487 2.687769 4.975491 4.979022 28 H 1.087956 5.105331 5.008977 6.827321 5.542613 29 H 1.087429 3.816330 3.743984 5.672548 3.935862 30 H 1.088648 4.511852 5.023160 6.221454 4.612347 31 H 5.224573 2.434398 1.089373 3.192404 3.064988 32 H 3.658283 2.515904 1.085264 4.001573 3.209733 33 H 4.696631 2.519792 1.084928 3.220149 3.960555 34 H 6.585662 2.468036 3.136828 1.088407 3.336839 35 H 6.100486 2.488086 3.253446 1.088862 4.074828 36 H 6.359189 2.552338 4.014414 1.086413 3.433764 37 H 5.352252 2.461240 3.045375 3.357308 1.088768 38 H 5.070344 2.568887 3.975641 3.425981 1.082979 39 H 3.856484 2.486928 3.202024 4.071956 1.088414 40 H 8.086027 7.214315 9.055696 7.178637 7.178378 41 H 7.459031 7.539599 9.270798 7.902654 7.463463 42 H 7.597518 7.127298 8.923163 7.452207 6.679173 16 17 18 19 20 16 C 0.000000 17 H 4.552608 0.000000 18 H 2.620429 2.413281 0.000000 19 H 2.589474 4.836897 4.113658 0.000000 20 H 4.533970 4.269506 4.835375 2.413845 0.000000 21 H 6.081166 3.248546 5.040801 4.882257 2.974312 22 H 7.914494 3.483834 5.656826 7.901026 6.605830 23 H 6.520924 2.086153 4.107062 6.870858 5.984168 24 H 6.472146 2.464600 4.422172 6.448519 5.369019 25 H 9.315239 4.998033 7.395982 8.652975 6.772594 26 H 8.769782 4.955477 7.235267 7.727683 5.667030 27 H 9.275898 5.337400 7.697690 8.212714 6.082210 28 H 8.168393 3.998749 6.133264 7.948042 6.528199 29 H 7.771821 4.180004 6.206703 7.089099 5.457216 30 H 6.570684 2.883752 4.726396 6.431109 5.307954 31 H 9.270770 6.817829 8.659052 7.364634 5.000456 32 H 8.939941 5.821294 7.889112 7.444529 5.184984 33 H 9.175357 6.133238 8.207824 7.523183 5.139926 34 H 7.977948 6.721242 8.015173 5.689573 3.471397 35 H 7.572793 5.825451 7.266672 5.605588 3.410715 36 H 6.386747 5.652995 6.605384 4.130514 2.075944 37 H 7.653152 6.364547 7.599977 5.635597 3.694182 38 H 5.945415 5.262187 6.102210 4.008845 2.415034 39 H 6.924240 5.129030 6.462052 5.402961 3.662497 40 H 1.079148 5.208597 3.388747 2.560431 4.686934 41 H 1.077632 4.519240 2.230819 3.624730 5.374811 42 H 1.079287 5.152267 3.315922 2.694189 4.766235 21 22 23 24 25 21 H 0.000000 22 H 3.995302 0.000000 23 H 4.000208 1.737595 0.000000 24 H 2.968586 1.746455 1.762266 0.000000 25 H 4.024480 2.493756 3.822241 3.572962 0.000000 26 H 2.869175 3.299850 4.402552 3.538190 1.747956 27 H 3.746881 3.878889 4.760560 4.515524 1.745217 28 H 4.831316 3.433950 3.216404 4.310038 3.334340 29 H 4.288999 4.484030 4.195823 4.885976 3.867261 30 H 4.298522 3.994852 3.072319 4.166435 4.420470 31 H 4.363887 6.941608 7.294319 6.814967 5.284532 32 H 3.954615 5.642327 5.993561 5.816014 3.958687 33 H 3.475982 5.586404 6.245389 5.572208 3.802355 34 H 3.850068 7.596225 7.733973 6.797876 6.634959 35 H 2.660026 6.325193 6.625155 5.431573 5.586276 36 H 3.089770 7.083077 6.954676 5.951745 6.716930 37 H 4.709225 7.790893 7.512956 7.297771 6.853165 38 H 4.210091 7.387552 6.774646 6.620120 7.026736 39 H 4.276051 6.704457 6.218882 6.346109 6.046000 40 H 6.333356 8.413658 7.141231 6.852949 9.792715 41 H 6.527561 7.813137 6.323203 6.428871 9.450037 42 H 6.651300 8.604163 7.164245 7.253860 9.870723 26 27 28 29 30 26 H 0.000000 27 H 1.753854 0.000000 28 H 4.361035 3.434975 0.000000 29 H 4.276103 3.141442 1.751752 0.000000 30 H 4.916733 4.284723 1.753388 1.754298 0.000000 31 H 4.241505 3.638069 5.938587 4.541695 5.898595 32 H 3.398442 2.273971 4.259304 2.959919 4.463354 33 H 2.583225 2.340301 5.281988 4.310654 5.525605 34 H 5.102529 5.444934 7.512503 6.223404 6.970997 35 H 3.927238 4.774630 6.952869 6.006951 6.538002 36 H 5.231283 5.859054 7.354666 6.230678 6.530439 37 H 5.944021 5.401419 6.313604 4.633358 5.538756 38 H 6.166720 5.889457 6.133837 4.613074 4.947379 39 H 5.509133 4.786297 4.831207 3.151835 3.904625 40 H 9.098523 9.758006 8.950009 8.521472 7.408153 41 H 9.067460 9.584372 8.194694 8.016503 6.642352 42 H 9.343852 9.689869 8.462627 7.929518 6.779543 31 32 33 34 35 31 H 0.000000 32 H 1.746694 0.000000 33 H 1.749053 1.759790 0.000000 34 H 2.924697 4.164344 3.373517 0.000000 35 H 3.559076 4.258641 3.078106 1.748793 0.000000 36 H 4.181976 4.923006 4.271660 1.749166 1.752222 37 H 2.741104 3.347571 4.055131 3.190236 4.325892 38 H 4.062573 4.263390 4.899590 3.683444 4.432422 39 H 3.413473 3.059746 4.234879 4.322838 4.905777 40 H 9.604344 9.425014 9.484564 8.005530 7.563151 41 H 9.937998 9.451016 9.721579 8.805246 8.270278 42 H 9.428921 9.138203 9.521190 8.209875 8.023234 36 37 38 39 40 36 H 0.000000 37 H 3.746385 0.000000 38 H 3.371548 1.744209 0.000000 39 H 4.421278 1.747040 1.748462 0.000000 40 H 6.330881 8.045971 6.369768 7.514168 0.000000 41 H 7.222728 8.439429 6.752361 7.553741 1.762614 42 H 6.704611 7.546375 5.803920 6.827532 1.774832 41 42 41 H 0.000000 42 H 1.764412 0.000000 Interatomic angles: C1-C2-N3=121.5281 C2-N3-C4=119.1208 N3-C4-C5=121.5025 C2-C1-C6=121.5722 C1-C6-C7=122.7866 C6-C7-Si8=118.2484 C7-Si8-C9=111.5364 C7-Si8-C10=109.3574 C9-Si8-C10=104.4386 C7-Si8-C11=109.6385 C9-Si8-C11=109.8259 C10-Si8-C11=111.9723 C6-C7-Si12=114.0791 Si8-C7-Si12=119.3512 C7-Si12-C13=113.7158 C7-Si12-C14=108.3214 C13-Si12-C14=106.7769 C7-Si12-C15=111.3982 C13-Si12-C15=104.1271 C14-Si12-C15=112.4531 C2-N3-C16=121.2186 C4-N3-C16=119.6593 C2-C1-H17=117.3742 C6-C1-H17=121.0368 C1-C2-H18=121.4583 N3-C2-H18=117.0083 N3-C4-H19=116.7413 C5-C4-H19=121.7532 C4-C5-H20=117.3828 C6-C7-H21=102.3141 Si8-C7-H21=101.8251 Si12-C7-H21= 94.7872 Si8-C9-H22=108.3629 Si8-C9-H23=113.9247 H22-C9-H23=106.0714 Si8-C9-H24=113.0125 H22-C9-H24=106.8142 H23-C9-H24=108.1968 Si8-C10-H25=108.3065 Si8-C10-H26=112.3415 H25-C10-H26=106.8514 Si8-C10-H27=114.0379 H25-C10-H27=107.1171 H26-C10-H27=107.827 Si8-C11-H28=110.5261 Si8-C11-H29=111.8982 H28-C11-H29=107.2709 Si8-C11-H30=112.1224 H28-C11-H30=107.3289 H29-C11-H30=107.4477 Si12-C13-H31=107.0956 Si12-C13-H32=113.3368 H31-C13-H32=106.8757 Si12-C13-H33=113.6554 H31-C13-H33=107.1085 H32-C13-H33=108.3662 Si12-C14-H34=109.076 Si12-C14-H35=110.525 H34-C14-H35=106.8745 Si12-C14-H36=115.5731 H34-C14-H36=107.0817 H35-C14-H36=107.3204 Si12-C15-H37=108.3671 Si12-C15-H38=116.8771 H37-C15-H38=106.861 Si12-C15-H39=110.2598 H37-C15-H39=106.7259 H38-C15-H39=107.2639 N3-C16-H40=108.9945 N3-C16-H41=108.7919 H40-C16-H41=109.6196 N3-C16-H42=108.9998 H40-C16-H42=110.6268 H41-C16-H42=109.775 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.683861 1.215127 -0.012656 2 6 0 -3.048222 1.191266 0.065365 3 7 0 -3.733122 0.041673 0.006888 4 6 0 -3.061542 -1.113136 -0.150135 5 6 0 -1.702052 -1.140984 -0.227153 6 6 0 -0.933880 0.035243 -0.118370 7 6 0 0.582474 0.032815 -0.346123 8 14 0 1.566333 1.671893 -0.002426 9 6 0 0.790559 3.154778 -0.906986 10 6 0 3.296168 1.527251 -0.735069 11 6 0 1.611453 2.005868 1.847926 12 14 0 1.441369 -1.695228 0.003652 13 6 0 3.307602 -1.585230 0.204593 14 6 0 1.117982 -2.827993 -1.471420 15 6 0 0.845047 -2.444527 1.633957 16 6 0 -5.225340 0.022700 0.103346 17 1 0 -1.208399 2.164106 0.034029 18 1 0 -3.617163 2.090782 0.162106 19 1 0 -3.647701 -2.004836 -0.221504 20 1 0 -1.241145 -2.084024 -0.391411 21 1 0 0.655358 -0.048634 -1.443550 22 1 0 1.589014 3.828838 -1.207039 23 1 0 0.115370 3.743490 -0.290347 24 1 0 0.261331 2.870262 -1.814076 25 1 0 3.692312 2.530483 -0.876540 26 1 0 3.292777 1.048484 -1.712841 27 1 0 3.997180 0.993748 -0.107592 28 1 0 2.156325 2.924126 2.056651 29 1 0 2.106893 1.205587 2.392528 30 1 0 0.613706 2.118071 2.268719 31 1 0 3.664040 -2.587506 0.439391 32 1 0 3.614714 -0.941891 1.022880 33 1 0 3.824098 -1.265212 -0.694234 34 1 0 1.649117 -3.766271 -1.322554 35 1 0 1.509166 -2.385007 -2.385947 36 1 0 0.075943 -3.076397 -1.652371 37 1 0 1.427056 -3.343183 1.831695 38 1 0 -0.198766 -2.727682 1.689824 39 1 0 1.038218 -1.758846 2.456860 40 1 0 -5.627202 -0.474794 -0.765888 41 1 0 -5.583965 1.038348 0.137075 42 1 0 -5.512592 -0.496113 1.005111 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5444323 0.3012301 0.2231564 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1411.6940226235 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65141462 A.U. after 11 cycles Convg = 0.8932D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001378291 0.011503643 -0.001387517 2 6 -0.000120467 -0.000613901 -0.000560135 3 7 0.000131963 -0.000005880 0.000357786 4 6 0.000291565 0.000087148 -0.000265089 5 6 -0.000321990 0.003309032 -0.000259180 6 6 -0.000059193 -0.016463396 0.000729882 7 6 0.008681208 -0.008978324 0.000005683 8 14 0.001274999 0.002052686 -0.000591388 9 6 0.000673417 0.000383025 0.001087846 10 6 -0.000346227 -0.000101681 0.000014062 11 6 -0.000060994 -0.000229238 -0.000032949 12 14 -0.004091294 0.014214988 -0.002016611 13 6 0.000806085 -0.002449723 -0.000580182 14 6 -0.000019453 0.000115441 0.000553171 15 6 0.000177104 -0.000844894 0.000059775 16 6 0.000019355 0.000022118 -0.000066232 17 1 -0.000493819 -0.000281898 -0.000574868 18 1 -0.000027703 0.000232853 -0.000055536 19 1 -0.000006228 -0.000108864 -0.000009898 20 1 0.001023904 0.001987368 -0.000662974 21 1 -0.006066949 -0.002802166 0.002649014 22 1 0.000228799 0.000029999 -0.000238786 23 1 0.000246703 0.000224594 0.000314453 24 1 -0.000080463 -0.000181530 -0.000166596 25 1 -0.000098401 0.000035757 0.000105754 26 1 -0.000358164 0.000031421 -0.000020438 27 1 -0.000242826 0.000253879 0.000069379 28 1 -0.000090354 0.000122124 0.000100327 29 1 0.000443141 -0.000004684 -0.000059915 30 1 0.000007625 -0.000003177 -0.000097981 31 1 0.000053846 -0.000202150 0.000052002 32 1 -0.000088273 0.000216148 0.000487322 33 1 0.000194806 0.000606871 -0.000165937 34 1 -0.000060081 0.000040297 0.000111489 35 1 0.000222203 -0.000191156 -0.000002510 36 1 0.000344475 -0.000382254 -0.000782920 37 1 0.000022865 0.000008088 0.000094965 38 1 -0.000212070 -0.001364843 0.002075594 39 1 -0.000609254 -0.000277471 -0.000298425 40 1 0.000009374 0.000011223 0.000009318 41 1 -0.000013550 0.000002720 0.000006218 42 1 -0.000007394 -0.000004196 0.000012027 ------------------------------------------------------------------- Cartesian Forces: Max 0.016463396 RMS 0.002646059 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.001494( 1) 3 N 2 0.000502( 2) 1 -0.003434( 42) 4 C 3 0.001375( 3) 2 -0.000012( 43) 1 0.027093( 82) 0 5 C 4 0.000968( 4) 3 0.001091( 44) 2 0.011360( 83) 0 6 C 1 -0.001502( 5) 2 -0.005206( 45) 3 0.027717( 84) 0 7 C 6 -0.002718( 6) 1 -0.001081( 46) 2 0.012614( 85) 0 8 Si 7 -0.001255( 7) 6 -0.008153( 47) 1 0.011041( 86) 0 9 C 8 -0.000683( 8) 7 -0.003758( 48) 6 0.002091( 87) 0 10 C 8 -0.000357( 9) 7 0.004270( 49) 6 0.000352( 88) 0 11 C 8 -0.000192( 10) 7 -0.001216( 50) 6 0.001066( 89) 0 12 Si 7 -0.000019( 11) 6 -0.011319( 51) 1 -0.033004( 90) 0 13 C 12 -0.000141( 12) 7 0.002026( 52) 6 -0.004796( 91) 0 14 C 12 0.000614( 13) 7 0.001692( 53) 6 0.001312( 92) 0 15 C 12 -0.001644( 14) 7 -0.007973( 54) 6 0.008848( 93) 0 16 C 3 -0.000038( 15) 2 0.000006( 55) 1 -0.000064( 94) 0 17 H 1 0.000705( 16) 2 0.000567( 56) 3 -0.000496( 95) 0 18 H 2 -0.000008( 17) 1 -0.000121( 57) 6 -0.000402( 96) 0 19 H 4 -0.000008( 18) 3 0.000010( 58) 2 0.000197( 97) 0 20 H 5 0.001103( 19) 4 0.000456( 59) 3 -0.003641( 98) 0 21 H 7 0.001451( 20) 6 -0.006095( 60) 1 0.013041( 99) 0 22 H 9 0.000039( 21) 8 -0.000619( 61) 7 0.000260( 100) 0 23 H 9 0.000163( 22) 8 -0.000585( 62) 7 -0.000601( 101) 0 24 H 9 0.000052( 23) 8 0.000180( 63) 7 -0.000451( 102) 0 25 H 10 0.000041( 24) 8 -0.000294( 64) 7 0.000006( 103) 0 26 H 10 -0.000211( 25) 8 0.000101( 65) 7 0.000548( 104) 0 27 H 10 0.000016( 26) 8 -0.000411( 66) 7 -0.000552( 105) 0 28 H 11 0.000044( 27) 8 0.000283( 67) 7 0.000213( 106) 0 29 H 11 0.000330( 28) 8 -0.000543( 68) 7 -0.000276( 107) 0 30 H 11 -0.000094( 29) 8 0.000061( 69) 7 0.000001( 108) 0 31 H 13 -0.000030( 30) 12 -0.000167( 70) 7 0.000388( 109) 0 32 H 13 0.000091( 31) 12 -0.001065( 71) 7 0.000223( 110) 0 33 H 13 -0.000453( 32) 12 0.000965( 72) 7 -0.000155( 111) 0 34 H 14 -0.000093( 33) 12 -0.000052( 73) 7 0.000177( 112) 0 35 H 14 0.000090( 34) 12 0.000562( 74) 7 0.000106( 113) 0 36 H 14 -0.000589( 35) 12 0.001495( 75) 7 -0.000062( 114) 0 37 H 15 -0.000027( 36) 12 0.000126( 76) 7 -0.000139( 115) 0 38 H 15 0.001937( 37) 12 -0.003131( 77) 7 -0.000642( 116) 0 39 H 15 0.000267( 38) 12 -0.001400( 78) 7 0.000100( 117) 0 40 H 16 -0.000001( 39) 3 0.000021( 79) 2 0.000027( 118) 0 41 H 16 0.000015( 40) 3 0.000003( 80) 2 -0.000007( 119) 0 42 H 16 -0.000003( 41) 3 0.000028( 81) 2 0.000009( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.033004191 RMS 0.005568137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 5 out of a maximum of 130 on scan point 7 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 4 5 Eigenvalues --- -0.04176 0.00020 0.00193 0.00207 0.00363 Eigenvalues --- 0.00371 0.00484 0.01184 0.02345 0.03598 Eigenvalues --- 0.04098 0.04582 0.07445 0.07626 0.07766 Eigenvalues --- 0.07818 0.07862 0.08025 0.08107 0.08180 Eigenvalues --- 0.08275 0.08440 0.08667 0.09134 0.09342 Eigenvalues --- 0.09532 0.10408 0.12225 0.12792 0.15684 Eigenvalues --- 0.16713 0.17279 0.17777 0.18322 0.18440 Eigenvalues --- 0.18622 0.19100 0.19547 0.19830 0.19976 Eigenvalues --- 0.20390 0.20530 0.20933 0.21776 0.22206 Eigenvalues --- 0.23046 0.24285 0.24629 0.26044 0.28268 Eigenvalues --- 0.29916 0.30104 0.30179 0.30569 0.31099 Eigenvalues --- 0.31335 0.31469 0.31721 0.32235 0.32435 Eigenvalues --- 0.32503 0.32780 0.32976 0.33504 0.33675 Eigenvalues --- 0.33745 0.34074 0.34109 0.34361 0.35014 Eigenvalues --- 0.35112 0.35221 0.35993 0.36404 0.37396 Eigenvalues --- 0.37641 0.38311 0.38329 0.38352 0.38402 Eigenvalues --- 0.38436 0.38490 0.38515 0.38536 0.38571 Eigenvalues --- 0.38613 0.38753 0.38901 0.39157 0.39245 Eigenvalues --- 0.39298 0.39496 0.39727 0.39775 0.40284 Eigenvalues --- 0.40705 0.40923 0.41156 0.41248 0.41318 Eigenvalues --- 0.41621 0.43783 0.44603 0.45589 0.47260 Eigenvalues --- 0.48057 0.48989 0.49376 0.51830 0.56217 Eigenvalues --- 0.57879 0.59842 0.61784 0.73920 0.81601 Eigenvalues --- 0.88044 2.10975 3.46627 24.159841000.00000 RFO step: Lambda=-4.79036637D-02. Quartic linear search produced a step of 0.02504. Maximum step size ( 0.071) exceeded in Quadratic search. -- Step size scaled by 0.026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.58287 -0.00149 -0.00001 0.00018 0.00017 2.58305 r2 2.53115 0.00050 0.00000 0.00014 0.00013 2.53129 r3 2.54185 0.00138 -0.00002 -0.00006 -0.00007 2.54177 r4 2.57372 0.00097 0.00001 0.00045 0.00046 2.57418 r5 2.64951 -0.00150 0.00002 -0.00069 -0.00067 2.64884 r6 2.89764 -0.00272 0.00004 0.00335 0.00339 2.90103 r7 3.67049 -0.00125 0.00004 0.00331 0.00335 3.67384 r8 3.59495 -0.00068 0.00002 0.00065 0.00067 3.59562 r9 3.56053 -0.00036 0.00001 0.00002 0.00003 3.56056 r10 3.55418 -0.00019 -0.00002 -0.00034 -0.00035 3.55383 r11 3.70607 -0.00002 0.00002 -0.00190 -0.00187 3.70419 r12 3.55314 -0.00014 0.00001 -0.00007 -0.00007 3.55307 r13 3.56732 0.00061 -0.00002 0.00191 0.00189 3.56921 r14 3.57300 -0.00164 0.00005 -0.00135 -0.00130 3.57171 r15 2.82600 -0.00004 0.00000 0.00008 0.00008 2.82608 r16 2.00775 0.00070 -0.00001 -0.00018 -0.00018 2.00756 r17 2.01961 -0.00001 0.00000 0.00000 0.00000 2.01960 r18 2.02104 -0.00001 0.00000 0.00001 0.00001 2.02105 r19 2.00769 0.00110 -0.00003 -0.00016 -0.00019 2.00750 r20 2.08410 0.00145 0.00003 -0.00055 -0.00052 2.08358 r21 2.05444 0.00004 0.00000 0.00005 0.00005 2.05448 r22 2.05512 0.00016 0.00000 -0.00002 -0.00002 2.05510 r23 2.05611 0.00005 0.00000 0.00003 0.00003 2.05614 r24 2.05574 0.00004 0.00000 0.00006 0.00006 2.05580 r25 2.05735 -0.00021 0.00000 -0.00009 -0.00009 2.05725 r26 2.04385 0.00002 -0.00001 -0.00037 -0.00037 2.04348 r27 2.05594 0.00004 0.00000 -0.00011 -0.00011 2.05583 r28 2.05494 0.00033 0.00000 0.00009 0.00009 2.05503 r29 2.05725 -0.00009 0.00000 0.00008 0.00008 2.05732 r30 2.05862 -0.00003 0.00000 -0.00004 -0.00004 2.05858 r31 2.05085 0.00009 0.00000 -0.00016 -0.00016 2.05069 r32 2.05022 -0.00045 0.00000 -0.00006 -0.00006 2.05016 r33 2.05679 -0.00009 0.00000 0.00010 0.00010 2.05689 r34 2.05765 0.00009 0.00000 0.00012 0.00012 2.05777 r35 2.05302 -0.00059 0.00001 -0.00102 -0.00101 2.05201 r36 2.05747 -0.00003 0.00001 0.00000 0.00000 2.05748 r37 2.04653 0.00194 -0.00003 0.00105 0.00102 2.04755 r38 2.05680 0.00027 0.00000 -0.00031 -0.00032 2.05649 r39 2.03929 0.00000 0.00000 0.00000 0.00000 2.03930 r40 2.03643 0.00001 0.00000 0.00000 0.00000 2.03643 r41 2.03956 0.00000 0.00000 -0.00002 -0.00002 2.03954 a1 2.12107 -0.00343 0.00000 -0.00010 -0.00011 2.12096 a2 2.07905 -0.00001 -0.00002 0.00025 0.00023 2.07928 a3 2.12062 0.00109 0.00001 -0.00023 -0.00022 2.12040 a4 2.12184 -0.00521 0.00003 -0.00061 -0.00057 2.12126 a5 2.14303 -0.00108 -0.00006 0.00054 0.00047 2.14350 a6 2.06382 -0.00815 0.00010 -0.00538 -0.00528 2.05854 a7 1.94668 -0.00376 0.00008 0.00329 0.00337 1.95004 a8 1.90865 0.00427 -0.00002 0.00299 0.00297 1.91162 a9 1.91355 -0.00122 -0.00001 -0.00092 -0.00093 1.91262 a10 1.99106 -0.01132 0.00024 -0.00739 -0.00715 1.98391 a11 1.98472 0.00203 -0.00005 0.00168 0.00163 1.98635 a12 1.89056 0.00169 -0.00011 0.01053 0.01042 1.90099 a13 1.94426 -0.00797 0.00025 -0.00765 -0.00739 1.93687 a14 2.11566 0.00001 0.00001 -0.00001 -0.00001 2.11566 a15 2.04857 0.00057 -0.00002 0.00005 0.00003 2.04859 a16 2.11985 -0.00012 0.00000 0.00004 0.00004 2.11988 a17 2.03752 0.00001 0.00000 0.00003 0.00004 2.03756 a18 2.04872 0.00046 -0.00005 0.00022 0.00017 2.04889 a19 1.78572 -0.00609 -0.00011 0.00149 0.00137 1.78709 a20 1.89129 -0.00062 -0.00001 -0.00264 -0.00265 1.88864 a21 1.98836 -0.00059 -0.00001 0.00225 0.00225 1.99061 a22 1.97244 0.00018 0.00002 0.00034 0.00036 1.97280 a23 1.89030 -0.00029 0.00000 -0.00171 -0.00171 1.88859 a24 1.96073 0.00010 0.00000 -0.00073 -0.00073 1.96000 a25 1.99034 -0.00041 0.00001 0.00246 0.00248 1.99281 a26 1.92904 0.00028 0.00001 0.00024 0.00024 1.92929 a27 1.95299 -0.00054 0.00000 0.00056 0.00055 1.95355 a28 1.95691 0.00006 -0.00003 -0.00148 -0.00150 1.95540 a29 1.86917 -0.00017 -0.00001 -0.00158 -0.00160 1.86757 a30 1.97810 -0.00107 -0.00004 0.00078 0.00074 1.97884 a31 1.98366 0.00097 0.00005 0.00059 0.00065 1.98431 a32 1.90374 -0.00005 0.00002 -0.00216 -0.00214 1.90160 a33 1.92903 0.00056 0.00000 -0.00069 -0.00069 1.92834 a34 2.01713 0.00149 -0.00005 0.00464 0.00458 2.02171 a35 1.89136 0.00013 -0.00009 -0.00077 -0.00087 1.89050 a36 2.03989 -0.00313 0.00022 -0.00285 -0.00263 2.03726 a37 1.92440 -0.00140 -0.00004 0.00120 0.00116 1.92556 a38 1.90231 0.00002 0.00000 -0.00004 -0.00003 1.90228 a39 1.89878 0.00000 0.00000 0.00000 -0.00001 1.89877 a40 1.90241 0.00003 0.00000 -0.00007 -0.00007 1.90234 d1 -0.01565 0.02709 -0.00007 0.00253 0.00246 -0.01319 d2 0.02041 0.01136 0.00007 -0.00183 -0.00176 0.01865 d3 -0.03295 0.02772 -0.00010 0.00631 0.00621 -0.02674 d4 3.03349 0.01261 -0.00016 0.00644 0.00628 3.03976 d6 5.38050 0.00209 -0.00003 -0.00003 -0.00005 5.38044 d7 3.37321 0.00035 0.00002 0.00197 0.00199 3.37519 d8 1.22431 0.00107 0.00000 0.00027 0.00027 1.22458 d10 3.42951 -0.00480 -0.00063 -0.02745 -0.02808 3.40143 d11 1.36082 0.00131 -0.00066 -0.02294 -0.02360 1.33723 d12 5.47657 0.00885 -0.00084 -0.02106 -0.02190 5.45468 d13 3.13342 -0.00006 -0.00002 0.00040 0.00038 3.13380 d14 3.13436 -0.00050 -0.00002 0.00043 0.00041 3.13477 d15 3.12375 -0.00040 -0.00006 0.00072 0.00067 3.12442 d16 3.17277 0.00020 0.00010 -0.00083 -0.00074 3.17203 d17 3.18456 -0.00364 0.00016 -0.00313 -0.00297 3.18159 d18 4.64289 0.01304 0.00084 0.03266 0.03351 4.67639 d19 3.73732 0.00026 -0.00010 -0.00474 -0.00484 3.73248 d20 1.68134 -0.00060 -0.00006 -0.00394 -0.00400 1.67734 d21 5.79981 -0.00045 -0.00009 -0.00705 -0.00713 5.79268 d22 2.77300 0.00001 0.00001 0.00191 0.00192 2.77492 d23 0.71733 0.00055 0.00001 0.00357 0.00358 0.72091 d24 4.85247 -0.00055 0.00002 0.00204 0.00206 4.85453 d25 3.14567 0.00021 0.00006 0.00394 0.00400 3.14967 d26 1.06030 -0.00028 0.00006 0.00328 0.00333 1.06364 d27 5.23491 0.00000 0.00007 0.00345 0.00351 5.23842 d28 3.09588 0.00039 0.00004 0.00958 0.00962 3.10550 d29 1.04318 0.00022 0.00008 0.01076 0.01085 1.05403 d30 5.15680 -0.00015 0.00007 0.00950 0.00958 5.16638 d31 3.07137 0.00018 -0.00002 -0.00446 -0.00449 3.06688 d32 1.02547 0.00011 -0.00004 -0.00184 -0.00188 1.02359 d33 5.17740 -0.00006 -0.00001 -0.00501 -0.00502 5.17237 d34 3.24616 -0.00014 0.00010 0.00287 0.00297 3.24913 d35 1.13912 -0.00064 0.00006 0.00387 0.00393 1.14305 d36 5.27901 0.00010 -0.00002 0.00326 0.00324 5.28225 d37 2.16476 0.00003 -0.00004 -0.00247 -0.00251 2.16226 d38 6.36250 -0.00001 -0.00004 -0.00247 -0.00251 6.35999 d39 4.27372 0.00001 -0.00004 -0.00249 -0.00253 4.27119 d5 6.57702 0.01104 0.00071 0.03495 0.03566 6.61268 d9 2.87979 -0.03300 0.00000 0.00000 0.00000 2.87979 Item Value Threshold Converged? Maximum Force 0.027717 0.002500 NO RMS Force 0.004702 0.001667 NO Maximum Displacement 0.035664 0.010000 NO RMS Displacement 0.006610 0.006667 YES Predicted change in Energy=-1.369054D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.366891( 1) 3 3 N 2 1.339501( 2) 1 121.522( 42) 4 4 C 3 1.345048( 3) 2 119.134( 43) 1 -0.756( 82) 0 5 5 C 4 1.362199( 4) 3 121.490( 44) 2 1.069( 83) 0 6 6 C 1 1.401706( 5) 2 121.539( 45) 3 -1.532( 84) 0 7 7 C 6 1.535159( 6) 1 122.814( 46) 2 174.166( 85) 0 8 8 Si 7 1.944112( 7) 6 117.946( 47) 1 378.879( 86) 0 9 9 C 8 1.902719( 8) 7 111.729( 48) 6 308.277( 87) 0 10 10 C 8 1.884166( 9) 7 109.528( 49) 6 193.384( 88) 0 11 11 C 8 1.880605( 10) 7 109.585( 50) 6 70.163( 89) 0 12 12 Si 7 1.960175( 11) 6 113.669( 51) 1 165.000( 90) 0 13 13 C 12 1.880204( 12) 7 113.809( 52) 6 194.887( 91) 0 14 14 C 12 1.888742( 13) 7 108.918( 53) 6 76.617( 92) 0 15 15 C 12 1.890065( 14) 7 110.975( 54) 6 312.530( 93) 0 16 16 C 3 1.495496( 15) 2 121.218( 55) 1 179.553( 94) 0 17 17 H 1 1.062356( 16) 2 117.376( 56) 3 179.609( 95) 0 18 18 H 2 1.068728( 17) 1 121.460( 57) 6 179.016( 96) 0 19 19 H 4 1.069493( 18) 3 116.744( 58) 2 181.744( 97) 0 20 20 H 5 1.062322( 19) 4 117.393( 59) 3 182.291( 98) 0 21 21 H 7 1.102581( 20) 6 102.393( 60) 1 267.938( 99) 0 22 22 H 9 1.087185( 21) 8 108.211( 61) 7 213.855(100) 0 23 23 H 9 1.087511( 22) 8 114.053( 62) 7 96.104(101) 0 24 24 H 9 1.088064( 23) 8 113.033( 63) 7 331.896(102) 0 25 25 H 10 1.087884( 24) 8 108.208( 64) 7 158.991(103) 0 26 26 H 10 1.088651( 25) 8 112.300( 65) 7 41.305(104) 0 27 27 H 10 1.081363( 26) 8 114.180( 66) 7 278.144(105) 0 28 28 H 11 1.087900( 27) 8 110.540( 67) 7 180.463(106) 0 29 29 H 11 1.087474( 28) 8 111.930( 68) 7 60.942(107) 0 30 30 H 11 1.088689( 29) 8 112.036( 69) 7 300.140(108) 0 31 31 H 13 1.089353( 30) 12 107.004( 70) 7 177.932(109) 0 32 32 H 13 1.085180( 31) 12 113.379( 71) 7 60.391(110) 0 33 33 H 13 1.084896( 32) 12 113.693( 72) 7 296.012(111) 0 34 34 H 14 1.088460( 33) 12 108.954( 73) 7 175.719(112) 0 35 35 H 14 1.088925( 34) 12 110.486( 74) 7 58.647(113) 0 36 36 H 14 1.085878( 35) 12 115.836( 75) 7 296.355(114) 0 37 37 H 15 1.088769( 36) 12 108.317( 76) 7 186.161(115) 0 38 38 H 15 1.083519( 37) 12 116.726( 77) 7 65.492(116) 0 39 39 H 15 1.088245( 38) 12 110.326( 78) 7 302.651(117) 0 40 40 H 16 1.079150( 39) 3 108.993( 79) 2 123.888(118) 0 41 41 H 16 1.077630( 40) 3 108.792( 80) 2 364.400(119) 0 42 42 H 16 1.079277( 41) 3 108.996( 81) 2 244.721(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.366891 3 7 0 1.141844 0.000000 2.067215 4 6 0 2.314261 -0.015493 1.408160 5 6 0 2.365469 -0.009480 0.046937 6 6 0 1.194220 0.031946 -0.733211 7 6 0 1.235350 -0.098155 -2.262294 8 14 0 -0.403826 0.243599 -3.250159 9 6 0 -1.863363 -0.765912 -2.563880 10 6 0 -0.211255 -0.369639 -5.021300 11 6 0 -0.810911 2.078296 -3.180561 12 14 0 2.947332 0.438360 -3.051949 13 6 0 2.874424 0.707403 -4.911376 14 6 0 4.210580 -0.936655 -2.767541 15 6 0 3.524431 2.097020 -2.353272 16 6 0 1.133936 0.009967 3.562656 17 1 0 -0.943361 -0.006437 -0.488496 18 1 0 -0.911584 -0.008726 1.924670 19 1 0 3.201408 -0.043973 2.004796 20 1 0 3.324903 -0.060308 -0.406307 21 1 0 1.366142 -1.183744 -2.403977 22 1 0 -2.512520 -1.032291 -3.394308 23 1 0 -2.486118 -0.221185 -1.858097 24 1 0 -1.553561 -1.698031 -2.095843 25 1 0 -1.204489 -0.520959 -5.438529 26 1 0 0.302057 -1.328283 -5.073017 27 1 0 0.306671 0.319030 -5.674623 28 1 0 -1.731133 2.285924 -3.722416 29 1 0 -0.028013 2.685326 -3.629095 30 1 0 -0.950119 2.427337 -2.158780 31 1 0 3.864948 1.034840 -5.224967 32 1 0 2.177839 1.485238 -5.206939 33 1 0 2.642049 -0.191190 -5.473096 34 1 0 5.139024 -0.673428 -3.270977 35 1 0 3.865008 -1.869304 -3.210828 36 1 0 4.459311 -1.143765 -1.731023 37 1 0 4.415808 2.405791 -2.896893 38 1 0 3.773525 2.121562 -1.299059 39 1 0 2.770903 2.862862 -2.526357 40 1 0 1.697565 -0.837027 3.922499 41 1 0 0.114622 -0.061884 3.904890 42 1 0 1.571605 0.933300 3.910133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366891 0.000000 3 N 2.361607 1.339501 0.000000 4 C 2.709051 2.314681 1.345048 0.000000 5 C 2.365953 2.708839 2.361963 1.362199 0.000000 6 C 1.401706 2.416114 2.801098 2.417067 1.407896 7 C 2.579477 3.834932 4.331631 3.826632 2.572466 8 Si 3.284197 4.641074 5.542825 5.399543 4.313222 9 C 3.260709 4.416979 5.573593 5.813155 5.027084 10 C 5.039317 6.402362 7.225963 6.916762 5.697038 11 C 3.884952 5.065195 5.972580 5.933549 4.986476 12 Si 4.265363 5.329641 5.445896 4.527619 3.184685 13 C 5.734488 6.941136 7.225163 6.385365 5.035655 14 C 5.124996 5.974933 5.802527 4.677717 3.490755 15 C 4.728318 5.537031 5.441958 4.480579 3.397284 16 C 3.738774 2.471295 1.495496 2.456760 3.725230 17 H 1.062356 2.081450 3.298452 3.769547 3.351873 18 H 2.129652 1.068728 2.058389 3.266942 3.776898 19 H 3.777585 3.264639 2.060978 1.069493 2.129130 20 H 3.350179 3.768666 3.299650 2.077425 1.062322 21 H 3.007773 4.181750 4.630671 4.098307 2.895605 22 H 4.347379 5.481550 6.651934 6.884430 6.056655 23 H 3.111628 4.078020 5.349683 5.809852 5.216500 24 H 3.112783 4.157810 5.242096 5.483522 4.775091 25 H 5.594621 6.930795 7.881171 7.714547 6.564795 26 H 5.252721 6.582400 7.311121 6.912166 5.675459 27 H 5.691852 7.055405 7.793289 7.369406 6.089567 28 H 4.698793 5.841516 6.855602 6.927088 6.021549 29 H 4.514653 5.672004 6.405270 6.176941 5.148198 30 H 3.384527 4.384637 5.303518 5.417255 4.668660 31 H 6.580957 7.711115 7.852522 6.892474 5.579607 32 H 5.836191 7.082666 7.496168 6.784566 5.465583 33 H 6.080441 7.335012 7.690478 6.891299 5.529944 34 H 6.128814 6.955062 6.702778 5.505132 4.375155 35 H 5.361156 6.275993 6.226367 5.213106 4.039875 36 H 4.918342 5.548938 5.171111 3.965943 2.971854 37 H 5.803377 6.592954 6.414752 5.367737 4.324762 38 H 4.519742 5.084074 4.770594 3.745062 2.887156 39 H 4.717665 5.570571 5.652497 4.896313 3.877702 40 H 4.355265 3.180169 2.109862 2.716088 4.018819 41 H 3.907062 2.541340 2.106197 3.327796 4.466862 42 H 4.316263 3.131944 2.109997 2.776979 4.055038 6 7 8 9 10 6 C 0.000000 7 C 1.535159 0.000000 8 Si 2.988909 1.944112 0.000000 9 C 3.651950 3.184161 1.902719 0.000000 10 C 4.530379 3.127056 1.884166 2.987542 0.000000 11 C 3.767972 3.125274 1.880605 3.094748 3.120944 12 Si 2.935153 1.960175 3.362660 4.983099 3.808921 13 C 4.553723 3.217627 3.704279 5.488900 3.270095 14 C 3.764985 3.132147 4.787344 6.079755 4.995354 15 C 3.509844 3.172847 4.435175 6.104839 5.211346 16 C 4.296347 5.826837 6.988115 6.864418 8.697007 17 H 2.151885 2.810970 2.824960 2.393830 4.605888 18 H 3.391224 4.706166 5.205800 4.650408 6.990509 19 H 3.395769 4.698550 6.379260 6.859001 7.817822 20 H 2.157588 2.795058 4.699284 5.663136 5.822221 21 H 2.073383 1.102581 2.426133 3.260346 3.162487 22 H 4.685504 4.024996 2.468858 1.087185 2.895173 23 H 3.856725 3.745375 2.547509 1.087511 3.899089 24 H 3.521347 3.219523 2.534612 1.088064 3.482054 25 H 5.310322 4.027411 2.452462 2.959345 1.087884 26 H 4.634662 3.206932 2.508365 3.361707 1.088651 27 H 5.028689 3.560966 2.527553 3.944981 1.081363 28 H 4.751153 4.076250 2.481102 3.267016 3.324026 29 H 4.113444 3.348432 2.499372 4.051449 3.362235 30 H 3.516864 3.341422 2.501651 3.345887 4.069768 31 H 5.321133 4.120181 4.769524 6.567925 4.316187 32 H 4.805602 3.473666 3.469243 5.327734 3.030314 33 H 4.961100 3.506666 3.795767 5.393754 2.894358 34 H 4.743341 4.072720 5.618234 7.038605 5.637499 35 H 4.109312 3.309348 4.763281 5.869434 4.705605 36 H 3.610920 3.430666 5.280403 6.388476 5.765360 37 H 4.549208 4.097289 5.294218 7.042627 5.798778 38 H 3.367416 3.506750 4.978333 6.458466 5.994967 39 H 3.703430 3.345934 4.178916 5.886071 5.056389 40 H 4.762783 6.245898 7.551862 7.399890 9.157160 41 H 4.763016 6.268294 7.180309 6.800961 8.937437 42 H 4.745050 6.267042 7.459745 7.523242 9.200365 11 12 13 14 15 11 C 0.000000 12 Si 4.102478 0.000000 13 C 4.296134 1.880204 0.000000 14 C 5.871617 1.888742 3.014012 0.000000 15 C 4.413609 1.890065 2.982857 3.137770 0.000000 16 C 7.316515 6.872040 8.678994 7.101635 6.713304 17 H 3.407472 4.680452 5.886163 5.711607 5.278549 18 H 5.516265 6.313309 7.847180 7.008171 6.512540 19 H 6.891346 5.086046 6.964547 4.958881 4.866307 20 H 5.419877 2.718575 4.592162 2.669800 2.912824 21 H 3.997943 2.356110 3.484022 2.878204 3.927365 22 H 3.552028 5.664804 5.860648 6.752929 6.879034 23 H 3.137330 5.602023 6.238606 6.795936 6.461112 24 H 3.998598 5.073100 5.772381 5.852878 6.344657 25 H 3.465465 4.884022 4.292353 6.052268 6.223769 26 H 4.052760 3.768717 3.284390 4.554684 5.432624 27 H 3.250285 3.723675 2.706795 5.026767 4.954453 28 H 1.087900 5.074550 5.011638 6.826475 5.434261 29 H 1.087474 3.772881 3.739059 5.641514 3.820168 30 H 1.088689 4.465860 5.016182 6.190302 4.490938 31 H 5.208844 2.433067 1.089353 3.169415 3.080716 32 H 3.659311 2.516358 1.085180 3.993528 3.214188 33 H 4.725380 2.520215 1.084896 3.214971 3.968351 34 H 6.556057 2.467297 3.118656 1.088460 3.335337 35 H 6.119533 2.488510 3.242305 1.088925 4.072238 36 H 6.344925 2.556178 4.006661 1.085878 3.429851 37 H 5.244646 2.459929 3.052626 3.351237 1.088769 38 H 4.955701 2.566785 3.982092 3.420547 1.083519 39 H 3.724637 2.487084 3.216369 4.070279 1.088245 40 H 8.077438 7.199406 9.044755 7.147153 7.164590 41 H 7.459262 7.528088 9.270105 7.878034 7.446626 42 H 7.567386 7.113942 8.920055 7.419719 6.663182 16 17 18 19 20 16 C 0.000000 17 H 4.552721 0.000000 18 H 2.620591 2.413377 0.000000 19 H 2.589262 4.837047 4.113923 0.000000 20 H 4.534087 4.269395 4.835694 2.414319 0.000000 21 H 6.089300 3.223185 5.030496 4.909639 3.014886 22 H 7.923527 3.458088 5.648204 7.923134 6.629359 23 H 6.522483 2.074131 4.102880 6.877593 5.991789 24 H 6.492958 2.411928 4.407994 6.493140 5.416279 25 H 9.315119 4.983547 7.386804 8.662708 6.786077 26 H 8.778257 4.931143 7.223696 7.755716 5.702942 27 H 9.279398 5.344569 7.703300 8.214910 6.083484 28 H 8.152354 4.041503 6.150339 7.909446 6.485745 29 H 7.760732 4.236368 6.235617 7.044072 5.400640 30 H 6.551473 2.951805 4.755045 6.377923 5.247413 31 H 9.259110 6.829220 8.661501 7.339863 4.970964 32 H 8.953880 5.850700 7.914311 7.442802 5.172092 33 H 9.162952 6.142926 8.209053 7.500228 5.114271 34 H 7.950239 6.721791 8.002902 5.655470 3.445763 35 H 7.541253 5.831104 7.256096 5.565512 3.380757 36 H 6.357064 5.659174 6.595371 4.092457 2.053201 37 H 7.631280 6.351371 7.580137 5.612724 3.670795 38 H 5.921363 5.237787 6.072957 3.991531 2.399755 39 H 6.920604 5.116788 6.451231 5.400590 3.653280 40 H 1.079150 5.207806 3.388962 2.562823 4.689358 41 H 1.077630 4.519320 2.230963 3.624765 5.375158 42 H 1.079277 5.153261 3.315977 2.691027 4.763713 21 22 23 24 25 21 H 0.000000 22 H 4.005959 0.000000 23 H 4.008043 1.737392 0.000000 24 H 2.980620 1.746088 1.762742 0.000000 25 H 4.031865 2.480170 3.814699 3.561024 0.000000 26 H 2.876968 3.290519 4.397192 3.527548 1.747870 27 H 3.752058 3.869592 4.759977 4.509619 1.744971 28 H 4.834252 3.424729 3.214232 4.306875 3.331814 29 H 4.291187 4.477563 4.198395 4.887942 3.865023 30 H 4.297103 3.992073 3.076422 4.169744 4.417454 31 H 4.373115 6.949563 7.297222 6.827901 5.307099 32 H 3.954607 5.623437 5.989918 5.808224 3.939365 33 H 3.468804 5.621244 6.274330 5.592812 3.860802 34 H 3.904709 7.660947 7.768110 6.871785 6.705347 35 H 2.713915 6.434836 6.699476 5.534746 5.699165 36 H 3.165779 7.168358 7.007587 6.049374 6.797949 37 H 4.735842 7.750455 7.457660 7.288100 6.827409 38 H 4.235727 7.338338 6.707020 6.603181 6.992764 39 H 4.285249 6.621186 6.131410 6.299847 5.977853 40 H 6.344631 8.443850 7.162245 6.894315 9.805644 41 H 6.528910 7.818047 6.324654 6.439613 9.447236 42 H 6.662737 8.596422 7.146358 7.263767 9.859971 26 27 28 29 30 26 H 0.000000 27 H 1.753736 0.000000 28 H 4.361247 3.439830 0.000000 29 H 4.278190 3.145720 1.751814 0.000000 30 H 4.915832 4.287847 1.753551 1.754612 0.000000 31 H 4.278040 3.657309 5.927816 4.519519 5.875833 32 H 3.384138 2.253894 4.257343 2.965735 4.467991 33 H 2.632225 2.398943 5.322189 4.336348 5.544821 34 H 5.203118 5.487634 7.494039 6.173146 6.923105 35 H 4.056486 4.849831 6.988880 6.006264 6.538606 36 H 5.337203 5.910683 7.351871 6.196829 6.495974 37 H 5.966722 5.381019 6.203285 4.512405 5.416498 38 H 6.180233 5.866324 6.016722 4.494284 4.810970 39 H 5.490571 4.738681 4.693799 3.013549 3.764412 40 H 9.116363 9.766054 8.941673 8.509474 7.392445 41 H 9.068722 9.589007 8.191143 8.020501 6.640632 42 H 9.350053 9.687359 8.425762 7.903690 6.739654 31 32 33 34 35 31 H 0.000000 32 H 1.746287 0.000000 33 H 1.749342 1.759756 0.000000 34 H 2.891284 4.144442 3.364040 0.000000 35 H 3.534234 4.252523 3.070758 1.748386 0.000000 36 H 4.160196 4.919224 4.267664 1.747766 1.751977 37 H 2.757332 3.345480 4.065385 3.185054 4.321848 38 H 4.074564 4.268799 4.904248 3.683071 4.426086 39 H 3.438182 3.071660 4.245834 4.320625 4.904994 40 H 9.585278 9.432402 9.465007 7.975994 7.526470 41 H 9.930863 9.469735 9.713456 8.781324 8.244125 42 H 9.419117 9.153860 9.510800 8.177798 7.988890 36 37 38 39 40 36 H 0.000000 37 H 3.736375 0.000000 38 H 3.364410 1.745390 0.000000 39 H 4.419993 1.746976 1.749582 0.000000 40 H 6.299494 8.025510 6.350395 7.511923 0.000000 41 H 7.197937 8.417474 6.725778 7.547908 1.762630 42 H 6.669009 7.522853 5.778935 6.825682 1.774846 41 42 41 H 0.000000 42 H 1.764431 0.000000 Interatomic angles: C1-C2-N3=121.5219 C2-N3-C4=119.1341 N3-C4-C5=121.4901 C2-C1-C6=121.5394 C1-C6-C7=122.8137 C6-C7-Si8=117.9456 C7-Si8-C9=111.7292 C7-Si8-C10=109.5277 C9-Si8-C10=104.1679 C7-Si8-C11=109.585 C9-Si8-C11=109.7682 C10-Si8-C11=111.9895 C6-C7-Si12=113.6694 Si8-C7-Si12=118.9192 C7-Si12-C13=113.8094 C7-Si12-C14=108.9185 C13-Si12-C14=106.202 C7-Si12-C15=110.9745 C13-Si12-C15=104.5864 C14-Si12-C15=112.2714 C2-N3-C16=121.2182 C4-N3-C16=119.647 C2-C1-H17=117.3757 C6-C1-H17=121.0748 C1-C2-H18=121.4604 N3-C2-H18=117.0155 N3-C4-H19=116.7435 C5-C4-H19=121.7628 C4-C5-H20=117.3928 C6-C7-H21=102.3928 Si8-C7-H21=101.9936 Si12-C7-H21= 96.5529 Si8-C9-H22=108.211 Si8-C9-H23=114.0534 H22-C9-H23=106.0528 Si8-C9-H24=113.033 H22-C9-H24=106.7788 H23-C9-H24=108.2392 Si8-C10-H25=108.2085 Si8-C10-H26=112.2995 H25-C10-H26=106.8451 Si8-C10-H27=114.1797 H25-C10-H27=107.107 H26-C10-H27=107.8343 Si8-C11-H28=110.54 Si8-C11-H29=111.93 H28-C11-H29=107.2772 Si8-C11-H30=112.0363 H28-C11-H30=107.3445 H29-C11-H30=107.4695 Si12-C13-H31=107.0041 Si12-C13-H32=113.379 H31-C13-H32=106.8471 Si12-C13-H33=113.6925 H31-C13-H33=107.1379 H32-C13-H33=108.3717 Si12-C14-H34=108.9535 Si12-C14-H35=110.4857 H34-C14-H35=106.8303 Si12-C14-H36=115.8357 H34-C14-H36=106.9919 H35-C14-H36=107.3325 Si12-C15-H37=108.3174 Si12-C15-H38=116.7264 H37-C15-H38=106.9272 Si12-C15-H39=110.3263 H37-C15-H39=106.7321 H38-C15-H39=107.3371 N3-C16-H40=108.9925 N3-C16-H41=108.7916 H40-C16-H41=109.6211 N3-C16-H42=108.9958 H40-C16-H42=110.6288 H41-C16-H42=109.7777 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.680001 1.223499 -0.056065 2 6 0 -3.043854 1.201241 0.032244 3 7 0 -3.728680 0.050342 0.005611 4 6 0 -3.057787 -1.107969 -0.126200 5 6 0 -1.698570 -1.137278 -0.211378 6 6 0 -0.931744 0.041695 -0.146794 7 6 0 0.585922 0.033619 -0.377741 8 14 0 1.573961 1.664312 0.001983 9 6 0 0.805263 3.172281 -0.867198 10 6 0 3.303351 1.539012 -0.735304 11 6 0 1.619714 1.955638 1.859322 12 14 0 1.429868 -1.695256 -0.002197 13 6 0 3.301894 -1.608905 0.150210 14 6 0 1.071456 -2.875257 -1.432752 15 6 0 0.848428 -2.385415 1.658512 16 6 0 -5.220242 0.033264 0.112649 17 1 0 -1.204531 2.173273 -0.034652 18 1 0 -3.612098 2.102407 0.116972 19 1 0 -3.644130 -2.001239 -0.171863 20 1 0 -1.237947 -2.084204 -0.351676 21 1 0 0.657783 -0.027268 -1.476292 22 1 0 1.608472 3.850145 -1.145278 23 1 0 0.129122 3.748476 -0.239893 24 1 0 0.280998 2.913304 -1.784782 25 1 0 3.697614 2.546381 -0.850438 26 1 0 3.298433 1.087054 -1.725693 27 1 0 4.006654 0.990080 -0.124253 28 1 0 2.162728 2.869913 2.089025 29 1 0 2.116571 1.144006 2.385617 30 1 0 0.621366 2.056272 2.281717 31 1 0 3.648330 -2.612592 0.393698 32 1 0 3.639242 -0.957182 0.949628 33 1 0 3.800673 -1.312130 -0.766383 34 1 0 1.602352 -3.809917 -1.261568 35 1 0 1.448452 -2.465334 -2.368485 36 1 0 0.026714 -3.127509 -1.587711 37 1 0 1.421950 -3.285256 1.874792 38 1 0 -0.198793 -2.652686 1.735382 39 1 0 1.062089 -1.678118 2.457484 40 1 0 -5.627878 -0.482534 -0.743124 41 1 0 -5.578868 1.049363 0.127366 42 1 0 -5.501125 -0.466429 1.027116 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5450698 0.3019599 0.2234651 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1412.4012337705 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65253050 A.U. after 11 cycles Convg = 0.9712D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001329671 0.009709957 -0.000988856 2 6 -0.000073922 0.000030258 -0.000590317 3 7 0.000237066 -0.000057992 0.000315480 4 6 0.000139786 0.000018927 -0.000212171 5 6 -0.000066760 0.002059978 0.000266985 6 6 -0.000322121 -0.013416670 0.000082187 7 6 0.007405303 -0.008300040 0.000660525 8 14 0.001022428 0.001625368 -0.000603715 9 6 0.000663077 0.000203730 0.001025909 10 6 -0.000045995 -0.000141235 0.000148432 11 6 0.000096649 -0.000149227 0.000054123 12 14 -0.003672173 0.012004505 -0.002117704 13 6 0.000314483 -0.001481770 -0.000216187 14 6 -0.000268669 -0.000107275 0.000507843 15 6 0.000329514 -0.000709142 -0.000270017 16 6 -0.000000906 -0.000004800 -0.000056530 17 1 -0.000336891 -0.000334128 -0.000488950 18 1 -0.000012162 0.000000884 -0.000033134 19 1 -0.000002283 0.000101016 -0.000008872 20 1 0.000805515 0.001874468 -0.000306632 21 1 -0.004867281 -0.002103057 0.001795898 22 1 0.000190274 0.000009163 -0.000165145 23 1 0.000308249 0.000337624 0.000282565 24 1 -0.000134054 -0.000237919 -0.000261801 25 1 -0.000033616 0.000075209 0.000041853 26 1 -0.000253081 0.000037215 -0.000034228 27 1 0.000073429 0.000355996 -0.000019083 28 1 -0.000077552 0.000092989 0.000079175 29 1 0.000375838 0.000005923 -0.000046157 30 1 -0.000004858 0.000008715 -0.000122823 31 1 0.000077172 -0.000296403 -0.000045660 32 1 0.000010034 0.000172836 0.000345138 33 1 -0.000109846 0.000284833 -0.000171609 34 1 -0.000118572 0.000153427 -0.000004363 35 1 0.000176841 -0.000154169 0.000083951 36 1 0.000339949 -0.000511975 -0.000578856 37 1 0.000077945 0.000140408 0.000214856 38 1 -0.000317845 -0.001174968 0.001563741 39 1 -0.000585498 -0.000128725 -0.000157880 40 1 0.000007691 0.000009467 0.000008117 41 1 -0.000009979 0.000000699 0.000007306 42 1 -0.000007506 -0.000004101 0.000016605 ------------------------------------------------------------------- Cartesian Forces: Max 0.013416670 RMS 0.002217964 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000593( 1) 3 N 2 0.000956( 2) 1 0.001183( 42) 4 C 3 0.000845( 3) 2 0.002563( 43) 1 0.021045( 82) 0 5 C 4 0.000085( 4) 3 0.001822( 44) 2 0.008384( 83) 0 6 C 1 -0.000835( 5) 2 -0.000793( 45) 3 0.022273( 84) 0 7 C 6 -0.001956( 6) 1 -0.002619( 46) 2 0.011030( 85) 0 8 Si 7 -0.001640( 7) 6 -0.003782( 47) 1 0.010480( 86) 0 9 C 8 -0.000636( 8) 7 -0.003405( 48) 6 0.001909( 87) 0 10 C 8 -0.000262( 9) 7 0.001465( 49) 6 -0.000820( 88) 0 11 C 8 -0.000126( 10) 7 -0.001479( 50) 6 0.001059( 89) 0 12 Si 7 -0.000689( 11) 6 -0.004096( 51) 1 -0.028673( 90) 0 13 C 12 -0.000113( 12) 7 -0.000205( 52) 6 -0.002910( 91) 0 14 C 12 0.000539( 13) 7 0.000363( 53) 6 0.001712( 92) 0 15 C 12 -0.001295( 14) 7 -0.006480( 54) 6 0.006798( 93) 0 16 C 3 -0.000024( 15) 2 -0.000045( 55) 1 0.000021( 94) 0 17 H 1 0.000526( 16) 2 0.000559( 56) 3 -0.000592( 95) 0 18 H 2 -0.000007( 17) 1 -0.000070( 57) 6 -0.000002( 96) 0 19 H 4 -0.000010( 18) 3 0.000012( 58) 2 -0.000182( 97) 0 20 H 5 0.000769( 19) 4 -0.000020( 59) 3 -0.003413( 98) 0 21 H 7 0.001263( 20) 6 -0.004292( 60) 1 0.010277( 99) 0 22 H 9 0.000010( 21) 8 -0.000462( 61) 7 0.000222( 100) 0 23 H 9 0.000176( 22) 8 -0.000867( 62) 7 -0.000530( 101) 0 24 H 9 0.000053( 23) 8 0.000254( 63) 7 -0.000669( 102) 0 25 H 10 0.000004( 24) 8 -0.000148( 64) 7 0.000112( 103) 0 26 H 10 -0.000150( 25) 8 0.000114( 65) 7 0.000385( 104) 0 27 H 10 0.000273( 26) 8 -0.000453( 66) 7 -0.000172( 105) 0 28 H 11 0.000044( 27) 8 0.000209( 67) 7 0.000180( 106) 0 29 H 11 0.000293( 28) 8 -0.000414( 68) 7 -0.000249( 107) 0 30 H 11 -0.000112( 29) 8 0.000104( 69) 7 -0.000019( 108) 0 31 H 13 -0.000006( 30) 12 0.000003( 70) 7 0.000609( 109) 0 32 H 13 0.000023( 31) 12 -0.000729( 71) 7 0.000280( 110) 0 33 H 13 -0.000124( 32) 12 0.000592( 72) 7 0.000291( 111) 0 34 H 14 -0.000062( 33) 12 -0.000373( 73) 7 0.000058( 112) 0 35 H 14 0.000042( 34) 12 0.000502( 74) 7 -0.000055( 113) 0 36 H 14 -0.000377( 35) 12 0.001544( 75) 7 0.000123( 114) 0 37 H 15 -0.000004( 36) 12 0.000493( 76) 7 -0.000235( 115) 0 38 H 15 0.001422( 37) 12 -0.002727( 77) 7 -0.000664( 116) 0 39 H 15 0.000340( 38) 12 -0.001027( 78) 7 0.000269( 117) 0 40 H 16 -0.000001( 39) 3 0.000018( 79) 2 0.000022( 118) 0 41 H 16 0.000012( 40) 3 0.000008( 80) 2 -0.000003( 119) 0 42 H 16 -0.000001( 41) 3 0.000037( 81) 2 0.000009( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.028672536 RMS 0.004475379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 6 out of a maximum of 130 on scan point 7 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 3 4 5 6 Trust test= 8.15D-01 RLast= 7.24D-02 DXMaxT set to 1.00D-01 Maximum step size ( 0.100) exceeded in linear search. -- Step size scaled by 0.693 Quartic linear search produced a step of 1.38687. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.58305 -0.00059 0.00024 0.00000 0.00024 2.58329 r2 2.53129 0.00096 0.00019 0.00000 0.00019 2.53148 r3 2.54177 0.00084 -0.00010 0.00000 -0.00010 2.54167 r4 2.57418 0.00008 0.00064 0.00000 0.00064 2.57482 r5 2.64884 -0.00083 -0.00093 0.00000 -0.00093 2.64791 r6 2.90103 -0.00196 0.00470 0.00000 0.00470 2.90573 r7 3.67384 -0.00164 0.00464 0.00000 0.00464 3.67848 r8 3.59562 -0.00064 0.00092 0.00000 0.00092 3.59654 r9 3.56056 -0.00026 0.00005 0.00000 0.00005 3.56060 r10 3.55383 -0.00013 -0.00049 0.00000 -0.00049 3.55334 r11 3.70419 -0.00069 -0.00260 0.00000 -0.00260 3.70159 r12 3.55307 -0.00011 -0.00009 0.00000 -0.00009 3.55298 r13 3.56921 0.00054 0.00262 0.00000 0.00262 3.57182 r14 3.57171 -0.00130 -0.00180 0.00000 -0.00180 3.56990 r15 2.82608 -0.00002 0.00011 0.00000 0.00011 2.82619 r16 2.00756 0.00053 -0.00025 0.00000 -0.00025 2.00731 r17 2.01960 -0.00001 0.00000 0.00000 0.00000 2.01960 r18 2.02105 -0.00001 0.00001 0.00000 0.00001 2.02106 r19 2.00750 0.00077 -0.00026 0.00000 -0.00026 2.00723 r20 2.08358 0.00126 -0.00072 0.00000 -0.00072 2.08285 r21 2.05448 0.00001 0.00006 0.00000 0.00006 2.05455 r22 2.05510 0.00018 -0.00003 0.00000 -0.00003 2.05507 r23 2.05614 0.00005 0.00004 0.00000 0.00004 2.05619 r24 2.05580 0.00000 0.00009 0.00000 0.00009 2.05589 r25 2.05725 -0.00015 -0.00013 0.00000 -0.00013 2.05712 r26 2.04348 0.00027 -0.00051 0.00000 -0.00051 2.04297 r27 2.05583 0.00004 -0.00015 0.00000 -0.00015 2.05568 r28 2.05503 0.00029 0.00012 0.00000 0.00012 2.05515 r29 2.05732 -0.00011 0.00011 0.00000 0.00011 2.05743 r30 2.05858 -0.00001 -0.00005 0.00000 -0.00005 2.05853 r31 2.05069 0.00002 -0.00022 0.00000 -0.00022 2.05047 r32 2.05016 -0.00012 -0.00009 0.00000 -0.00009 2.05007 r33 2.05689 -0.00006 0.00014 0.00000 0.00014 2.05703 r34 2.05777 0.00004 0.00016 0.00000 0.00016 2.05794 r35 2.05201 -0.00038 -0.00140 0.00000 -0.00140 2.05061 r36 2.05748 0.00000 0.00000 0.00000 0.00000 2.05748 r37 2.04755 0.00142 0.00142 0.00000 0.00142 2.04897 r38 2.05649 0.00034 -0.00044 0.00000 -0.00044 2.05604 r39 2.03930 0.00000 0.00000 0.00000 0.00000 2.03930 r40 2.03643 0.00001 -0.00001 0.00000 -0.00001 2.03642 r41 2.03954 0.00000 -0.00003 0.00000 -0.00003 2.03951 a1 2.12096 0.00118 -0.00015 0.00000 -0.00015 2.12081 a2 2.07928 0.00256 0.00032 0.00000 0.00032 2.07961 a3 2.12040 0.00182 -0.00030 0.00000 -0.00030 2.12010 a4 2.12126 -0.00079 -0.00079 0.00000 -0.00079 2.12047 a5 2.14350 -0.00262 0.00066 0.00000 0.00066 2.14416 a6 2.05854 -0.00378 -0.00733 0.00000 -0.00733 2.05121 a7 1.95004 -0.00340 0.00467 0.00000 0.00467 1.95471 a8 1.91162 0.00146 0.00412 0.00000 0.00412 1.91574 a9 1.91262 -0.00148 -0.00129 0.00000 -0.00129 1.91132 a10 1.98391 -0.00410 -0.00992 0.00000 -0.00992 1.97399 a11 1.98635 -0.00020 0.00227 0.00000 0.00227 1.98862 a12 1.90099 0.00036 0.01445 0.00000 0.01445 1.91544 a13 1.93687 -0.00648 -0.01025 0.00000 -0.01025 1.92662 a14 2.11566 -0.00005 -0.00001 0.00000 -0.00001 2.11565 a15 2.04859 0.00056 0.00004 0.00000 0.00004 2.04863 a16 2.11988 -0.00007 0.00005 0.00000 0.00005 2.11994 a17 2.03756 0.00001 0.00005 0.00000 0.00005 2.03761 a18 2.04889 -0.00002 0.00024 0.00000 0.00024 2.04913 a19 1.78709 -0.00429 0.00190 0.00000 0.00190 1.78899 a20 1.88864 -0.00046 -0.00368 0.00000 -0.00368 1.88496 a21 1.99061 -0.00087 0.00311 0.00000 0.00311 1.99372 a22 1.97280 0.00025 0.00050 0.00000 0.00050 1.97329 a23 1.88859 -0.00015 -0.00237 0.00000 -0.00237 1.88622 a24 1.96000 0.00011 -0.00101 0.00000 -0.00101 1.95898 a25 1.99281 -0.00045 0.00343 0.00000 0.00343 1.99625 a26 1.92929 0.00021 0.00034 0.00000 0.00034 1.92963 a27 1.95355 -0.00041 0.00077 0.00000 0.00077 1.95431 a28 1.95540 0.00010 -0.00209 0.00000 -0.00209 1.95332 a29 1.86757 0.00000 -0.00222 0.00000 -0.00222 1.86536 a30 1.97884 -0.00073 0.00102 0.00000 0.00102 1.97986 a31 1.98431 0.00059 0.00090 0.00000 0.00090 1.98521 a32 1.90160 -0.00037 -0.00296 0.00000 -0.00296 1.89863 a33 1.92834 0.00050 -0.00095 0.00000 -0.00095 1.92739 a34 2.02171 0.00154 0.00636 0.00000 0.00636 2.02807 a35 1.89050 0.00049 -0.00120 0.00000 -0.00120 1.88929 a36 2.03726 -0.00273 -0.00365 0.00000 -0.00365 2.03361 a37 1.92556 -0.00103 0.00161 0.00000 0.00161 1.92717 a38 1.90228 0.00002 -0.00005 0.00000 -0.00005 1.90223 a39 1.89877 0.00001 -0.00001 0.00000 -0.00001 1.89876 a40 1.90234 0.00004 -0.00010 0.00000 -0.00010 1.90224 d1 -0.01319 0.02105 0.00342 0.00000 0.00342 -0.00977 d2 0.01865 0.00838 -0.00244 0.00000 -0.00244 0.01621 d3 -0.02674 0.02227 0.00861 0.00000 0.00861 -0.01813 d4 3.03976 0.01103 0.00871 0.00000 0.00871 3.04847 d6 5.38044 0.00191 -0.00007 0.00000 -0.00007 5.38037 d7 3.37519 -0.00082 0.00275 0.00000 0.00275 3.37795 d8 1.22458 0.00106 0.00038 0.00000 0.00038 1.22496 d10 3.40143 -0.00291 -0.03894 0.00000 -0.03894 3.36249 d11 1.33723 0.00171 -0.03273 0.00000 -0.03273 1.30450 d12 5.45468 0.00680 -0.03037 0.00000 -0.03037 5.42431 d13 3.13380 0.00002 0.00053 0.00000 0.00053 3.13433 d14 3.13477 -0.00059 0.00057 0.00000 0.00057 3.13534 d15 3.12442 0.00000 0.00092 0.00000 0.00092 3.12534 d16 3.17203 -0.00018 -0.00102 0.00000 -0.00102 3.17101 d17 3.18159 -0.00341 -0.00413 0.00000 -0.00413 3.17746 d18 4.67639 0.01028 0.04647 0.00000 0.04647 4.72286 d19 3.73248 0.00022 -0.00671 0.00000 -0.00671 3.72577 d20 1.67734 -0.00053 -0.00555 0.00000 -0.00555 1.67179 d21 5.79268 -0.00067 -0.00989 0.00000 -0.00989 5.78278 d22 2.77492 0.00011 0.00266 0.00000 0.00266 2.77758 d23 0.72091 0.00038 0.00496 0.00000 0.00496 0.72587 d24 4.85453 -0.00017 0.00285 0.00000 0.00285 4.85738 d25 3.14967 0.00018 0.00555 0.00000 0.00555 3.15522 d26 1.06364 -0.00025 0.00462 0.00000 0.00462 1.06826 d27 5.23842 -0.00002 0.00487 0.00000 0.00487 5.24330 d28 3.10550 0.00061 0.01334 0.00000 0.01334 3.11884 d29 1.05403 0.00028 0.01504 0.00000 0.01504 1.06907 d30 5.16638 0.00029 0.01328 0.00000 0.01328 5.17966 d31 3.06688 0.00006 -0.00623 0.00000 -0.00623 3.06065 d32 1.02359 -0.00006 -0.00261 0.00000 -0.00261 1.02098 d33 5.17237 0.00012 -0.00697 0.00000 -0.00697 5.16541 d34 3.24913 -0.00023 0.00412 0.00000 0.00412 3.25324 d35 1.14305 -0.00066 0.00546 0.00000 0.00546 1.14851 d36 5.28225 0.00027 0.00449 0.00000 0.00449 5.28675 d37 2.16226 0.00002 -0.00348 0.00000 -0.00348 2.15878 d38 6.35999 0.00000 -0.00349 0.00000 -0.00349 6.35650 d39 4.27119 0.00001 -0.00350 0.00000 -0.00350 4.26769 d5 6.61268 0.01048 0.04946 0.00000 0.04946 6.66214 d9 2.87979 -0.02867 0.00000 0.00000 0.00000 2.87979 Item Value Threshold Converged? Maximum Force 0.022273 0.002500 NO RMS Force 0.003645 0.001667 NO Maximum Displacement 0.049461 0.010000 NO RMS Displacement 0.009167 0.006667 NO Predicted change in Energy=-1.068888D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.367019( 1) 3 3 N 2 1.339600( 2) 1 121.513( 42) 4 4 C 3 1.344994( 3) 2 119.153( 43) 1 -0.560( 82) 0 5 5 C 4 1.362538( 4) 3 121.473( 44) 2 0.929( 83) 0 6 6 C 1 1.401215( 5) 2 121.494( 45) 3 -1.039( 84) 0 7 7 C 6 1.537648( 6) 1 122.851( 46) 2 174.664( 85) 0 8 8 Si 7 1.946569( 7) 6 117.526( 47) 1 381.713( 86) 0 9 9 C 8 1.903208( 8) 7 111.997( 48) 6 308.272( 87) 0 10 10 C 8 1.884190( 9) 7 109.764( 49) 6 193.542( 88) 0 11 11 C 8 1.880346( 10) 7 109.511( 50) 6 70.185( 89) 0 12 12 Si 7 1.958799( 11) 6 113.101( 51) 1 165.000( 90) 0 13 13 C 12 1.880154( 12) 7 113.939( 52) 6 192.656( 91) 0 14 14 C 12 1.890128( 13) 7 109.747( 53) 6 74.742( 92) 0 15 15 C 12 1.889112( 14) 7 110.387( 54) 6 310.790( 93) 0 16 16 C 3 1.495556( 15) 2 121.218( 55) 1 179.584( 94) 0 17 17 H 1 1.062222( 16) 2 117.378( 56) 3 179.642( 95) 0 18 18 H 2 1.068727( 17) 1 121.463( 57) 6 179.069( 96) 0 19 19 H 4 1.069500( 18) 3 116.747( 58) 2 181.686( 97) 0 20 20 H 5 1.062182( 19) 4 117.407( 59) 3 182.055( 98) 0 21 21 H 7 1.102198( 20) 6 102.502( 60) 1 270.600( 99) 0 22 22 H 9 1.087219( 21) 8 108.000( 61) 7 213.471(100) 0 23 23 H 9 1.087494( 22) 8 114.232( 62) 7 95.787(101) 0 24 24 H 9 1.088087( 23) 8 113.061( 63) 7 331.329(102) 0 25 25 H 10 1.087929( 24) 8 108.073( 64) 7 159.144(103) 0 26 26 H 10 1.088582( 25) 8 112.241( 65) 7 41.589(104) 0 27 27 H 10 1.081091( 26) 8 114.376( 66) 7 278.307(105) 0 28 28 H 11 1.087821( 27) 8 110.559( 67) 7 180.781(106) 0 29 29 H 11 1.087536( 28) 8 111.974( 68) 7 61.207(107) 0 30 30 H 11 1.088746( 29) 8 111.917( 69) 7 300.419(108) 0 31 31 H 13 1.089326( 30) 12 106.877( 70) 7 178.696(109) 0 32 32 H 13 1.085063( 31) 12 113.437( 71) 7 61.253(110) 0 33 33 H 13 1.084850( 32) 12 113.744( 72) 7 296.773(111) 0 34 34 H 14 1.088533( 33) 12 108.784( 73) 7 175.362(112) 0 35 35 H 14 1.089013( 34) 12 110.431( 74) 7 58.498(113) 0 36 36 H 14 1.085136( 35) 12 116.200( 75) 7 295.956(114) 0 37 37 H 15 1.088771( 36) 12 108.249( 76) 7 186.397(115) 0 38 38 H 15 1.084269( 37) 12 116.517( 77) 7 65.805(116) 0 39 39 H 15 1.088012( 38) 12 110.419( 78) 7 302.908(117) 0 40 40 H 16 1.079152( 39) 3 108.990( 79) 2 123.689(118) 0 41 41 H 16 1.077627( 40) 3 108.791( 80) 2 364.201(119) 0 42 42 H 16 1.079262( 41) 3 108.990( 81) 2 244.520(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.367019 3 7 0 1.142033 0.000000 2.067224 4 6 0 2.314541 -0.011475 1.408360 5 6 0 2.365537 -0.004235 0.046796 6 6 0 1.194614 0.021662 -0.732006 7 6 0 1.236135 -0.097724 -2.264450 8 14 0 -0.381721 0.357698 -3.246421 9 6 0 -1.906363 -0.561864 -2.574056 10 6 0 -0.239598 -0.248565 -5.024740 11 6 0 -0.670135 2.213563 -3.155423 12 14 0 2.961655 0.425698 -3.029631 13 6 0 2.931480 0.651963 -4.895877 14 6 0 4.239875 -0.929215 -2.708772 15 6 0 3.509732 2.095302 -2.336249 16 6 0 1.134330 0.009286 3.562731 17 1 0 -0.943228 -0.005896 -0.488469 18 1 0 -0.911594 -0.001717 1.924846 19 1 0 3.201692 -0.039129 2.005041 20 1 0 3.325013 -0.047939 -0.406775 21 1 0 1.303023 -1.187240 -2.417163 22 1 0 -2.570470 -0.767344 -3.409989 23 1 0 -2.492596 0.009681 -1.858297 24 1 0 -1.661241 -1.522336 -2.125343 25 1 0 -1.243801 -0.326959 -5.435861 26 1 0 0.205163 -1.240145 -5.087716 27 1 0 0.320249 0.407622 -5.676467 28 1 0 -1.578904 2.485501 -3.687911 29 1 0 0.146855 2.774782 -3.602965 30 1 0 -0.779880 2.557896 -2.128409 31 1 0 3.932600 0.961880 -5.193100 32 1 0 2.251266 1.430527 -5.225283 33 1 0 2.701844 -0.256603 -5.442390 34 1 0 5.168163 -0.661148 -3.210094 35 1 0 3.910382 -1.872794 -3.141255 36 1 0 4.486731 -1.118484 -1.669177 37 1 0 4.409053 2.405714 -2.865672 38 1 0 3.737917 2.128136 -1.276771 39 1 0 2.754115 2.853589 -2.530703 40 1 0 1.695300 -0.839692 3.922060 41 1 0 0.114831 -0.059455 3.905042 42 1 0 1.575025 0.931056 3.910487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367019 0.000000 3 N 2.361706 1.339600 0.000000 4 C 2.709375 2.314939 1.344994 0.000000 5 C 2.366004 2.709017 2.362014 1.362538 0.000000 6 C 1.401215 2.415259 2.799808 2.415886 1.406508 7 C 2.581727 3.837336 4.333798 3.828830 2.574131 8 Si 3.288299 4.643004 5.539368 5.391948 4.303917 9 C 3.252026 4.413840 5.581209 5.829117 5.042712 10 C 5.036587 6.401076 7.229568 6.925650 5.706742 11 C 3.912242 5.079510 5.954818 5.889585 4.938435 12 Si 4.258085 5.318191 5.428644 4.506179 3.163006 13 C 5.743539 6.945682 7.218861 6.369001 5.018058 14 C 5.116388 5.954162 5.768033 4.636802 3.458596 15 C 4.708139 5.515678 5.420965 4.459719 3.375817 16 C 3.738963 2.471425 1.495556 2.456551 3.725299 17 H 1.062222 2.081477 3.298471 3.769755 3.351781 18 H 2.129798 1.068727 2.058557 3.267231 3.777123 19 H 3.777903 3.264879 2.060969 1.069500 2.129577 20 H 3.350145 3.768866 3.299753 2.077763 1.062182 21 H 2.991669 4.174618 4.641679 4.127980 2.932496 22 H 4.338682 5.478680 6.661183 6.902982 6.074197 23 H 3.109083 4.076247 5.349798 5.812062 5.218336 24 H 3.097469 4.156179 5.268157 5.529612 4.820557 25 H 5.585922 6.923374 7.880063 7.720407 6.571986 26 H 5.240697 6.575991 7.321807 6.939605 5.705954 27 H 5.700087 7.062535 7.797835 7.372084 6.091680 28 H 4.719252 5.850040 6.833945 6.882281 5.975403 29 H 4.549982 5.694007 6.390684 6.129883 5.095708 30 H 3.417772 4.401029 5.276354 5.355917 4.603225 31 H 6.584743 7.708808 7.837397 6.866208 5.553880 32 H 5.866702 7.111473 7.513818 6.788858 5.465018 33 H 6.081563 7.330337 7.674187 6.866066 5.505266 34 H 6.119782 6.935199 6.670602 5.467665 4.346675 35 H 5.354058 6.254837 6.188649 5.168193 4.005213 36 H 4.916087 5.531748 5.137966 3.926208 2.947130 37 H 5.782671 6.568324 6.387045 5.338270 4.297241 38 H 4.486773 5.048823 4.738130 3.716701 2.860465 39 H 4.704527 5.560607 5.646478 4.890607 3.868029 40 H 4.354501 3.179207 2.109882 2.718103 4.020556 41 H 3.907182 2.541315 2.106242 3.327829 4.467078 42 H 4.317346 3.133178 2.109968 2.774146 4.053120 6 7 8 9 10 6 C 0.000000 7 C 1.537648 0.000000 8 Si 2.986642 1.946569 0.000000 9 C 3.653725 3.191641 1.903208 0.000000 10 C 4.534044 3.133647 1.884190 2.980288 0.000000 11 C 3.762269 3.125660 1.880346 3.093419 3.121183 12 Si 2.926562 1.958799 3.351087 4.988028 3.831855 13 C 4.555415 3.218794 3.712761 5.501722 3.298983 14 C 3.753050 3.148214 4.827458 6.158679 5.088484 15 C 3.497621 3.159709 4.357876 6.037480 5.174859 16 C 4.295178 5.829053 6.984579 6.872567 8.700507 17 H 2.151845 2.812857 2.837920 2.363558 4.596928 18 H 3.390504 4.708732 5.210753 4.641492 6.986363 19 H 3.394626 4.700575 6.369943 6.879942 7.829698 20 H 2.156205 2.795862 4.687003 5.685817 5.837148 21 H 2.076765 1.102198 2.431638 3.273510 3.171790 22 H 4.687215 4.031239 2.466394 1.087219 2.882624 23 H 3.855410 3.752323 2.550254 1.087494 3.894747 24 H 3.532878 3.231665 2.535452 1.088087 3.471321 25 H 5.309770 4.032428 2.450629 2.946878 1.087929 26 H 4.641485 3.215410 2.507569 3.352177 1.088582 27 H 5.035988 3.568764 2.529897 3.939880 1.081091 28 H 4.743446 4.077222 2.481070 3.261033 3.325052 29 H 4.113377 3.351036 2.499762 4.050625 3.363245 30 H 3.504433 3.336936 2.499871 3.346710 4.069013 31 H 5.318077 4.119548 4.771578 6.578349 4.347500 32 H 4.826070 3.483184 3.464026 5.318317 3.010643 33 H 4.953472 3.503262 3.835102 5.436551 2.970955 34 H 4.732467 4.083202 5.642745 7.103754 5.719007 35 H 4.094978 3.327350 4.838212 5.989555 4.838178 36 H 3.607805 3.458710 5.326221 6.480762 5.861292 37 H 4.535290 4.086084 5.224065 6.983984 5.772064 38 H 3.346997 3.491257 4.897487 6.385682 5.959580 39 H 3.699617 3.329475 4.071264 5.778170 4.980552 40 H 4.759511 6.247740 7.558761 7.432946 9.172704 41 H 4.761798 6.270680 7.180808 6.805612 8.938814 42 H 4.745993 6.269217 7.441702 7.509872 9.193620 11 12 13 14 15 11 C 0.000000 12 Si 4.049962 0.000000 13 C 4.294114 1.880154 0.000000 14 C 5.846773 1.890128 2.999241 0.000000 15 C 4.261024 1.889112 2.994879 3.133621 0.000000 16 C 7.297159 6.853595 8.671265 7.060945 6.692680 17 H 3.480406 4.678877 5.905200 5.713739 5.259105 18 H 5.547513 6.303300 7.856130 6.990586 6.488647 19 H 6.833452 5.061780 6.940699 4.908168 4.847421 20 H 5.350763 2.689932 4.560347 2.629222 2.889718 21 H 4.000481 2.393271 3.489780 2.962551 3.956159 22 H 3.544275 5.672075 5.873138 6.848263 6.805624 23 H 3.140222 5.594099 6.249801 6.850620 6.372299 24 H 4.000037 5.097426 5.787618 5.959476 6.314329 25 H 3.461754 4.903294 4.322366 6.153895 6.170172 26 H 4.053147 3.822171 3.324105 4.694140 5.442054 27 H 3.255449 3.739397 2.736339 5.094881 4.917125 28 H 1.087821 5.029195 5.016435 6.817418 5.279533 29 H 1.087536 3.710796 3.732575 5.592136 3.657213 30 H 1.088746 4.399722 5.006562 6.139601 4.319487 31 H 5.186908 2.431218 1.089326 3.137283 3.102428 32 H 3.664976 2.516986 1.085063 3.981931 3.220587 33 H 4.764680 2.520801 1.084850 3.207898 3.978976 34 H 6.507894 2.466268 3.093360 1.088533 3.333469 35 H 6.138376 2.489098 3.226661 1.089013 4.068702 36 H 6.317019 2.561482 3.995608 1.085136 3.424607 37 H 5.091074 2.458110 3.062777 3.342901 1.088771 38 H 4.792447 2.563863 3.990909 3.413207 1.084269 39 H 3.539124 2.487299 3.236150 4.068021 1.088012 40 H 8.062779 7.178501 9.028244 7.102873 7.146522 41 H 7.458750 7.511956 9.267999 7.843150 7.424423 42 H 7.524138 7.095307 8.914590 7.374050 6.642309 16 17 18 19 20 16 C 0.000000 17 H 4.552877 0.000000 18 H 2.620799 2.413525 0.000000 19 H 2.588963 4.837257 4.114237 0.000000 20 H 4.534242 4.269229 4.836055 2.414983 0.000000 21 H 6.100759 3.187645 5.016277 4.947625 3.070522 22 H 7.933947 3.429723 5.639018 7.948000 6.655340 23 H 6.522433 2.068142 4.100228 6.881328 5.996232 24 H 6.520374 2.344033 4.390705 6.550428 5.476318 25 H 9.313604 4.966902 7.375374 8.672501 6.800266 26 H 8.789463 4.898495 7.208112 7.792871 5.750306 27 H 9.283543 5.355623 7.711352 8.216317 6.083238 28 H 8.128043 4.104580 6.175322 7.850960 6.421260 29 H 7.744048 4.315153 6.275823 6.978528 5.318277 30 H 6.522935 3.047805 4.795606 6.299434 5.157959 31 H 9.241338 6.844256 8.663711 7.304074 4.929280 32 H 8.971993 5.891138 7.948544 7.439139 5.153330 33 H 9.144397 6.155545 8.209632 7.467354 5.078316 34 H 7.911540 6.722031 7.985356 5.608169 3.410547 35 H 7.496141 5.837818 7.240011 5.508987 3.339182 36 H 6.315324 5.667131 6.580735 4.039333 2.022205 37 H 7.602042 6.333551 7.553414 5.582009 3.638919 38 H 5.889735 5.204674 6.033620 3.969240 2.379640 39 H 6.916914 5.100757 6.437554 5.398251 3.640860 40 H 1.079152 5.206708 3.389242 2.566140 4.692723 41 H 1.077627 4.519435 2.231156 3.624793 5.375609 42 H 1.079262 5.154638 3.316038 2.686638 4.760214 21 22 23 24 25 21 H 0.000000 22 H 4.020692 0.000000 23 H 4.018915 1.737119 0.000000 24 H 2.997384 1.745573 1.763388 0.000000 25 H 4.042145 2.461330 3.804179 3.544391 0.000000 26 H 2.887897 3.277567 4.389660 3.512656 1.747744 27 H 3.759321 3.856647 4.759083 4.501280 1.744636 28 H 4.838320 3.411956 3.211231 4.302459 3.328296 29 H 4.294237 4.468529 4.201946 4.890583 3.861895 30 H 4.295103 3.988218 3.082167 4.174338 4.413259 31 H 4.386254 6.961294 7.301420 6.846424 5.339960 32 H 3.954416 5.601345 5.988290 5.799719 3.917729 33 H 3.460460 5.673517 6.316552 5.625068 3.946277 34 H 3.980555 7.741943 7.807983 6.968436 6.795513 35 H 2.791526 6.579946 6.796162 5.674319 5.849822 36 H 3.271116 7.277211 7.072448 6.178086 6.903145 37 H 4.770524 7.686242 7.374858 7.268159 6.784404 38 H 4.268597 7.261554 6.606460 6.572437 6.938518 39 H 4.294981 6.498885 6.005657 6.229639 5.877003 40 H 6.360850 8.482981 7.188354 6.950069 9.822010 41 H 6.531001 7.824425 6.326099 6.454456 9.442982 42 H 6.678347 8.582486 7.118521 7.274875 9.842896 26 27 28 29 30 26 H 0.000000 27 H 1.753570 0.000000 28 H 4.361512 3.446552 0.000000 29 H 4.281066 3.151654 1.751898 0.000000 30 H 4.914563 4.292165 1.753776 1.755048 0.000000 31 H 4.330566 3.686451 5.913011 4.488541 5.843549 32 H 3.367188 2.231306 4.259893 2.977831 4.477660 33 H 2.706762 2.483542 5.377930 4.370439 5.570123 34 H 5.337796 5.543242 7.460069 6.097007 6.849198 35 H 4.232919 4.951429 7.030351 5.998105 6.531112 36 H 5.480240 5.978875 7.338660 6.142603 6.439243 37 H 5.991866 5.348949 6.044673 4.341214 5.243257 38 H 6.192654 5.830775 5.848922 4.327245 4.617409 39 H 5.458400 4.669292 4.499964 2.820241 3.569089 40 H 9.140948 9.776414 8.926868 8.490471 7.367380 41 H 9.070385 9.595086 8.185260 8.025216 6.637286 42 H 9.357259 9.682878 8.372528 7.867081 6.682847 31 32 33 34 35 31 H 0.000000 32 H 1.745723 0.000000 33 H 1.749745 1.759705 0.000000 34 H 2.844846 4.116355 3.351049 0.000000 35 H 3.499419 4.243556 3.060695 1.747809 0.000000 36 H 4.129530 4.913314 4.262135 1.745833 1.751621 37 H 2.780034 3.342873 4.079457 3.178132 4.316277 38 H 4.090927 4.276392 4.910479 3.682859 4.417407 39 H 3.472139 3.088482 4.260745 4.317705 4.903919 40 H 9.557056 9.441232 9.436420 7.934751 7.474243 41 H 9.919409 9.494590 9.700824 8.747764 8.206383 42 H 9.403957 9.174370 9.495081 8.133169 7.939933 36 37 38 39 40 36 H 0.000000 37 H 3.722581 0.000000 38 H 3.354884 1.747020 0.000000 39 H 4.418320 1.746887 1.751140 0.000000 40 H 6.255536 7.998150 6.325198 7.509964 0.000000 41 H 7.162888 8.388085 6.690553 7.541251 1.762652 42 H 6.619010 7.491506 5.746194 6.824611 1.774865 41 42 41 H 0.000000 42 H 1.764458 0.000000 Interatomic angles: C1-C2-N3=121.5134 C2-N3-C4=119.1527 N3-C4-C5=121.4729 C2-C1-C6=121.4939 C1-C6-C7=122.8513 C6-C7-Si8=117.5257 C7-Si8-C9=111.9967 C7-Si8-C10=109.7639 C9-Si8-C10=103.7916 C7-Si8-C11=109.5108 C9-Si8-C11=109.6883 C10-Si8-C11=112.0131 C6-C7-Si12=113.1012 Si8-C7-Si12=118.2012 C7-Si12-C13=113.9393 C7-Si12-C14=109.7465 C13-Si12-C14=105.4038 C7-Si12-C15=110.3869 C13-Si12-C15=105.2257 C14-Si12-C15=112.0265 C2-N3-C16=121.2176 C4-N3-C16=119.6296 C2-C1-H17=117.3778 C6-C1-H17=121.1247 C1-C2-H18=121.4635 N3-C2-H18=117.0231 N3-C4-H19=116.7466 C5-C4-H19=121.776 C4-C5-H20=117.4067 C6-C7-H21=102.5019 Si8-C7-H21=102.2286 Si12-C7-H21= 99.0072 Si8-C9-H22=108.0002 Si8-C9-H23=114.2318 H22-C9-H23=106.0276 Si8-C9-H24=113.0614 H22-C9-H24=106.7293 H23-C9-H24=108.2968 Si8-C10-H25=108.0725 Si8-C10-H26=112.2414 H25-C10-H26=106.8356 Si8-C10-H27=114.3765 H25-C10-H27=107.0933 H26-C10-H27=107.8441 Si8-C11-H28=110.5594 Si8-C11-H29=111.974 H28-C11-H29=107.2858 Si8-C11-H30=111.9168 H28-C11-H30=107.3661 H29-C11-H30=107.4998 Si12-C13-H31=106.8771 Si12-C13-H32=113.4374 H31-C13-H32=106.8074 Si12-C13-H33=113.744 H31-C13-H33=107.1789 H32-C13-H33=108.379 Si12-C14-H34=108.7837 Si12-C14-H35=110.4311 H34-C14-H35=106.768 Si12-C14-H36=116.1998 H34-C14-H36=106.8684 H35-C14-H36=107.3477 Si12-C15-H37=108.2486 Si12-C15-H38=116.5174 H37-C15-H38=107.0182 Si12-C15-H39=110.4186 H37-C15-H39=106.7407 H38-C15-H39=107.4389 N3-C16-H40=108.9898 N3-C16-H41=108.7911 H40-C16-H41=109.6231 N3-C16-H42=108.9902 H40-C16-H42=110.6315 H41-C16-H42=109.7814 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.675658 1.233547 -0.116232 2 6 0 -3.038656 1.213052 -0.013490 3 7 0 -3.722286 0.061153 0.004016 4 6 0 -3.051324 -1.100487 -0.092995 5 6 0 -1.692569 -1.131256 -0.189678 6 6 0 -0.928984 0.049926 -0.186392 7 6 0 0.590459 0.034949 -0.421835 8 14 0 1.583397 1.653103 0.008032 9 6 0 0.824133 3.194136 -0.811076 10 6 0 3.312474 1.555729 -0.734253 11 6 0 1.629261 1.884864 1.873476 12 14 0 1.414880 -1.693692 -0.010712 13 6 0 3.292354 -1.642275 0.075471 14 6 0 1.008812 -2.935766 -1.376342 15 6 0 0.856687 -2.301457 1.688636 16 6 0 -5.212791 0.046155 0.125907 17 1 0 -1.201060 2.183751 -0.129815 18 1 0 -3.606559 2.115828 0.054756 19 1 0 -3.637065 -1.995271 -0.102994 20 1 0 -1.231440 -2.082102 -0.296832 21 1 0 0.661230 0.002752 -1.521287 22 1 0 1.633637 3.876512 -1.058282 23 1 0 0.146223 3.752335 -0.169597 24 1 0 0.307267 2.970954 -1.742190 25 1 0 3.703696 2.567869 -0.812407 26 1 0 3.305977 1.141614 -1.740968 27 1 0 4.018992 0.986471 -0.146431 28 1 0 2.169184 2.793035 2.132441 29 1 0 2.128286 1.058364 2.374082 30 1 0 0.629895 1.968922 2.297234 31 1 0 3.624850 -2.647590 0.331241 32 1 0 3.670986 -0.980626 0.847625 33 1 0 3.765674 -1.377583 -0.864106 34 1 0 1.540718 -3.863987 -1.175385 35 1 0 1.364523 -2.571943 -2.339177 36 1 0 -0.038893 -3.192449 -1.494445 37 1 0 1.419443 -3.201563 1.930578 38 1 0 -0.194293 -2.546375 1.793972 39 1 0 1.098273 -1.565868 2.453041 40 1 0 -5.628096 -0.494673 -0.710512 41 1 0 -5.572249 1.061999 0.114470 42 1 0 -5.484259 -0.426892 1.057217 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5463049 0.3029947 0.2239904 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1413.5651961571 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65359629 A.U. after 12 cycles Convg = 0.6959D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001319368 0.007125597 -0.000436562 2 6 -0.000012638 0.000926871 -0.000637955 3 7 0.000359922 -0.000123968 0.000281623 4 6 -0.000046939 -0.000061799 -0.000186380 5 6 0.000182515 0.000372757 0.001040480 6 6 -0.000586522 -0.009155556 -0.000860062 7 6 0.005763895 -0.007316354 0.001749706 8 14 0.000508139 0.001069265 -0.000545618 9 6 0.000635899 0.000008637 0.000987936 10 6 0.000350047 -0.000234827 0.000323461 11 6 0.000324162 -0.000046126 0.000126587 12 14 -0.003055149 0.008985745 -0.002410387 13 6 -0.000350547 -0.000122132 0.000168190 14 6 -0.000537256 -0.000420665 0.000400473 15 6 0.000546142 -0.000497694 -0.000689546 16 6 -0.000029646 -0.000042874 -0.000050736 17 1 -0.000174330 -0.000417933 -0.000428907 18 1 0.000003048 -0.000323244 -0.000004638 19 1 0.000002060 0.000387560 -0.000005520 20 1 0.000470633 0.001715402 0.000213539 21 1 -0.003226160 -0.001205323 0.000662186 22 1 0.000138963 -0.000027314 -0.000064827 23 1 0.000487646 0.000498483 0.000291233 24 1 -0.000233744 -0.000329812 -0.000429243 25 1 0.000062571 0.000124171 -0.000041372 26 1 -0.000114089 0.000026593 -0.000056804 27 1 0.000493241 0.000468621 -0.000138832 28 1 -0.000067583 0.000043838 0.000054720 29 1 0.000221706 0.000013217 -0.000023909 30 1 -0.000022654 0.000038726 -0.000165757 31 1 0.000095906 -0.000417777 -0.000180340 32 1 0.000114949 0.000088633 0.000141745 33 1 -0.000461021 -0.000095588 -0.000146803 34 1 -0.000202073 0.000294088 -0.000160234 35 1 0.000113115 -0.000102539 0.000191457 36 1 0.000349292 -0.000690591 -0.000298126 37 1 0.000151970 0.000308669 0.000377296 38 1 -0.000441288 -0.000915351 0.000851445 39 1 -0.000487269 0.000050273 0.000059489 40 1 0.000005538 0.000006927 0.000007140 41 1 -0.000005429 -0.000002376 0.000009553 42 1 -0.000007656 -0.000004231 0.000024295 ------------------------------------------------------------------- Cartesian Forces: Max 0.009155556 RMS 0.001673256 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000691( 1) 3 N 2 0.001491( 2) 1 0.007458( 42) 4 C 3 -0.000011( 3) 2 0.005721( 43) 1 0.012893( 82) 0 5 C 4 -0.001218( 4) 3 0.002483( 44) 2 0.004350( 83) 0 6 C 1 0.000249( 5) 2 0.005669( 45) 3 0.014977( 84) 0 7 C 6 -0.000968( 6) 1 -0.005416( 46) 2 0.008920( 85) 0 8 Si 7 -0.002087( 7) 6 0.001130( 47) 1 0.009385( 86) 0 9 C 8 -0.000619( 8) 7 -0.003216( 48) 6 0.001828( 87) 0 10 C 8 -0.000146( 9) 7 -0.002195( 49) 6 -0.002496( 88) 0 11 C 8 -0.000021( 10) 7 -0.001472( 50) 6 0.001082( 89) 0 12 Si 7 -0.001278( 11) 6 0.005896( 51) 1 -0.022246( 90) 0 13 C 12 -0.000039( 12) 7 -0.003073( 52) 6 -0.000234( 91) 0 14 C 12 0.000495( 13) 7 -0.001208( 53) 6 0.002378( 92) 0 15 C 12 -0.000779( 14) 7 -0.004243( 54) 6 0.004249( 93) 0 16 C 3 -0.000010( 15) 2 -0.000119( 55) 1 0.000144( 94) 0 17 H 1 0.000354( 16) 2 0.000601( 56) 3 -0.000743( 95) 0 18 H 2 -0.000005( 17) 1 -0.000005( 57) 6 0.000557( 96) 0 19 H 4 -0.000011( 18) 3 0.000014( 58) 2 -0.000699( 97) 0 20 H 5 0.000263( 19) 4 -0.000696( 59) 3 -0.003097( 98) 0 21 H 7 0.000904( 20) 6 -0.001812( 60) 1 0.006660( 99) 0 22 H 9 -0.000030( 21) 8 -0.000242( 61) 7 0.000191( 100) 0 23 H 9 0.000191( 22) 8 -0.001368( 62) 7 -0.000568( 101) 0 24 H 9 0.000061( 23) 8 0.000382( 63) 7 -0.001052( 102) 0 25 H 10 -0.000051( 24) 8 0.000043( 64) 7 0.000262( 103) 0 26 H 10 -0.000068( 25) 8 0.000138( 65) 7 0.000169( 104) 0 27 H 10 0.000624( 26) 8 -0.000538( 66) 7 0.000288( 105) 0 28 H 11 0.000041( 27) 8 0.000092( 67) 7 0.000147( 106) 0 29 H 11 0.000183( 28) 8 -0.000201( 68) 7 -0.000157( 107) 0 30 H 11 -0.000142( 29) 8 0.000192( 69) 7 -0.000049( 108) 0 31 H 13 0.000018( 30) 12 0.000262( 70) 7 0.000880( 109) 0 32 H 13 -0.000051( 31) 12 -0.000249( 71) 7 0.000290( 110) 0 33 H 13 0.000252( 32) 12 0.000090( 72) 7 0.000792( 111) 0 34 H 14 -0.000026( 33) 12 -0.000796( 73) 7 -0.000100( 112) 0 35 H 14 -0.000021( 34) 12 0.000417( 74) 7 -0.000262( 113) 0 36 H 14 -0.000086( 35) 12 0.001642( 75) 7 0.000365( 114) 0 37 H 15 0.000030( 36) 12 0.000966( 76) 7 -0.000387( 115) 0 38 H 15 0.000711( 37) 12 -0.002157( 77) 7 -0.000693( 116) 0 39 H 15 0.000363( 38) 12 -0.000442( 78) 7 0.000493( 117) 0 40 H 16 0.000000( 39) 3 0.000016( 79) 2 0.000016( 118) 0 41 H 16 0.000008( 40) 3 0.000015( 80) 2 0.000004( 119) 0 42 H 16 0.000001( 41) 3 0.000052( 81) 2 0.000009( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.022246298 RMS 0.003458145 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 7 out of a maximum of 130 on scan point 7 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 3 4 6 7 Maximum step size ( 0.100) exceeded in linear search. -- Step size scaled by 0.762 Quartic linear search produced a step of 1.00000. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.58329 0.00069 0.00024 0.00000 0.00024 2.58353 r2 2.53148 0.00149 0.00019 0.00000 0.00019 2.53166 r3 2.54167 -0.00001 -0.00010 0.00000 -0.00010 2.54157 r4 2.57482 -0.00122 0.00064 0.00000 0.00064 2.57546 r5 2.64791 0.00025 -0.00093 0.00000 -0.00093 2.64698 r6 2.90573 -0.00097 0.00470 0.00000 0.00470 2.91044 r7 3.67848 -0.00209 0.00464 0.00000 0.00464 3.68313 r8 3.59654 -0.00062 0.00092 0.00000 0.00092 3.59747 r9 3.56060 -0.00015 0.00005 0.00000 0.00005 3.56065 r10 3.55334 -0.00002 -0.00049 0.00000 -0.00049 3.55285 r11 3.70159 -0.00128 -0.00260 0.00000 -0.00260 3.69899 r12 3.55298 -0.00004 -0.00009 0.00000 -0.00009 3.55288 r13 3.57182 0.00049 0.00262 0.00000 0.00262 3.57444 r14 3.56990 -0.00078 -0.00180 0.00000 -0.00180 3.56810 r15 2.82619 -0.00001 0.00011 0.00000 0.00011 2.82630 r16 2.00731 0.00035 -0.00025 0.00000 -0.00025 2.00705 r17 2.01960 0.00000 0.00000 0.00000 0.00000 2.01960 r18 2.02106 -0.00001 0.00001 0.00000 0.00001 2.02107 r19 2.00723 0.00026 -0.00026 0.00000 -0.00026 2.00697 r20 2.08285 0.00090 -0.00072 0.00000 -0.00072 2.08213 r21 2.05455 -0.00003 0.00006 0.00000 0.00006 2.05461 r22 2.05507 0.00019 -0.00003 0.00000 -0.00003 2.05504 r23 2.05619 0.00006 0.00004 0.00000 0.00004 2.05623 r24 2.05589 -0.00005 0.00009 0.00000 0.00009 2.05597 r25 2.05712 -0.00007 -0.00013 0.00000 -0.00013 2.05699 r26 2.04297 0.00062 -0.00051 0.00000 -0.00051 2.04245 r27 2.05568 0.00004 -0.00015 0.00000 -0.00015 2.05554 r28 2.05515 0.00018 0.00012 0.00000 0.00012 2.05526 r29 2.05743 -0.00014 0.00011 0.00000 0.00011 2.05754 r30 2.05853 0.00002 -0.00005 0.00000 -0.00005 2.05848 r31 2.05047 -0.00005 -0.00022 0.00000 -0.00022 2.05025 r32 2.05007 0.00025 -0.00009 0.00000 -0.00009 2.04998 r33 2.05703 -0.00003 0.00014 0.00000 0.00014 2.05717 r34 2.05794 -0.00002 0.00016 0.00000 0.00016 2.05810 r35 2.05061 -0.00009 -0.00140 0.00000 -0.00140 2.04921 r36 2.05748 0.00003 0.00000 0.00000 0.00000 2.05748 r37 2.04897 0.00071 0.00142 0.00000 0.00142 2.05039 r38 2.05604 0.00036 -0.00044 0.00000 -0.00044 2.05560 r39 2.03930 0.00000 0.00000 0.00000 0.00000 2.03931 r40 2.03642 0.00001 -0.00001 0.00000 -0.00001 2.03641 r41 2.03951 0.00000 -0.00003 0.00000 -0.00003 2.03948 a1 2.12081 0.00746 -0.00015 0.00000 -0.00015 2.12066 a2 2.07961 0.00572 0.00032 0.00000 0.00032 2.07993 a3 2.12010 0.00248 -0.00030 0.00000 -0.00030 2.11980 a4 2.12047 0.00567 -0.00079 0.00000 -0.00079 2.11967 a5 2.14416 -0.00542 0.00066 0.00000 0.00066 2.14482 a6 2.05121 0.00113 -0.00733 0.00000 -0.00733 2.04388 a7 1.95471 -0.00322 0.00467 0.00000 0.00467 1.95938 a8 1.91574 -0.00220 0.00412 0.00000 0.00412 1.91986 a9 1.91132 -0.00147 -0.00129 0.00000 -0.00129 1.91003 a10 1.97399 0.00590 -0.00992 0.00000 -0.00992 1.96407 a11 1.98862 -0.00307 0.00227 0.00000 0.00227 1.99088 a12 1.91544 -0.00121 0.01445 0.00000 0.01445 1.92989 a13 1.92662 -0.00424 -0.01025 0.00000 -0.01025 1.91636 a14 2.11565 -0.00012 -0.00001 0.00000 -0.00001 2.11563 a15 2.04863 0.00060 0.00004 0.00000 0.00004 2.04866 a16 2.11994 -0.00001 0.00005 0.00000 0.00005 2.11999 a17 2.03761 0.00001 0.00005 0.00000 0.00005 2.03767 a18 2.04913 -0.00070 0.00024 0.00000 0.00024 2.04937 a19 1.78899 -0.00181 0.00190 0.00000 0.00190 1.79090 a20 1.88496 -0.00024 -0.00368 0.00000 -0.00368 1.88128 a21 1.99372 -0.00137 0.00311 0.00000 0.00311 1.99683 a22 1.97329 0.00038 0.00050 0.00000 0.00050 1.97379 a23 1.88622 0.00004 -0.00237 0.00000 -0.00237 1.88385 a24 1.95898 0.00014 -0.00101 0.00000 -0.00101 1.95797 a25 1.99625 -0.00054 0.00343 0.00000 0.00343 1.99968 a26 1.92963 0.00009 0.00034 0.00000 0.00034 1.92996 a27 1.95431 -0.00020 0.00077 0.00000 0.00077 1.95508 a28 1.95332 0.00019 -0.00209 0.00000 -0.00209 1.95123 a29 1.86536 0.00026 -0.00222 0.00000 -0.00222 1.86314 a30 1.97986 -0.00025 0.00102 0.00000 0.00102 1.98088 a31 1.98521 0.00009 0.00090 0.00000 0.00090 1.98610 a32 1.89863 -0.00080 -0.00296 0.00000 -0.00296 1.89567 a33 1.92739 0.00042 -0.00095 0.00000 -0.00095 1.92643 a34 2.02807 0.00164 0.00636 0.00000 0.00636 2.03443 a35 1.88929 0.00097 -0.00120 0.00000 -0.00120 1.88809 a36 2.03361 -0.00216 -0.00365 0.00000 -0.00365 2.02996 a37 1.92717 -0.00044 0.00161 0.00000 0.00161 1.92878 a38 1.90223 0.00002 -0.00005 0.00000 -0.00005 1.90218 a39 1.89876 0.00001 -0.00001 0.00000 -0.00001 1.89876 a40 1.90224 0.00005 -0.00010 0.00000 -0.00010 1.90214 d1 -0.00977 0.01289 0.00342 0.00000 0.00342 -0.00635 d2 0.01621 0.00435 -0.00244 0.00000 -0.00244 0.01377 d3 -0.01813 0.01498 0.00861 0.00000 0.00861 -0.00952 d4 3.04847 0.00892 0.00871 0.00000 0.00871 3.05717 d6 5.38037 0.00183 -0.00007 0.00000 -0.00007 5.38029 d7 3.37795 -0.00250 0.00275 0.00000 0.00275 3.38070 d8 1.22496 0.00108 0.00038 0.00000 0.00038 1.22533 d10 3.36249 -0.00023 -0.03894 0.00000 -0.03894 3.32354 d11 1.30450 0.00238 -0.03273 0.00000 -0.03273 1.27177 d12 5.42431 0.00425 -0.03037 0.00000 -0.03037 5.39395 d13 3.13433 0.00014 0.00053 0.00000 0.00053 3.13486 d14 3.13534 -0.00074 0.00057 0.00000 0.00057 3.13591 d15 3.12534 0.00056 0.00092 0.00000 0.00092 3.12627 d16 3.17101 -0.00070 -0.00102 0.00000 -0.00102 3.16999 d17 3.17746 -0.00310 -0.00413 0.00000 -0.00413 3.17333 d18 4.72286 0.00666 0.04647 0.00000 0.04647 4.76933 d19 3.72577 0.00019 -0.00671 0.00000 -0.00671 3.71906 d20 1.67179 -0.00057 -0.00555 0.00000 -0.00555 1.66624 d21 5.78278 -0.00105 -0.00989 0.00000 -0.00989 5.77289 d22 2.77758 0.00026 0.00266 0.00000 0.00266 2.78024 d23 0.72587 0.00017 0.00496 0.00000 0.00496 0.73083 d24 4.85738 0.00029 0.00285 0.00000 0.00285 4.86023 d25 3.15522 0.00015 0.00555 0.00000 0.00555 3.16077 d26 1.06826 -0.00016 0.00462 0.00000 0.00462 1.07288 d27 5.24330 -0.00005 0.00487 0.00000 0.00487 5.24817 d28 3.11884 0.00088 0.01334 0.00000 0.01334 3.13218 d29 1.06907 0.00029 0.01504 0.00000 0.01504 1.08412 d30 5.17966 0.00079 0.01328 0.00000 0.01328 5.19294 d31 3.06065 -0.00010 -0.00623 0.00000 -0.00623 3.05442 d32 1.02098 -0.00026 -0.00261 0.00000 -0.00261 1.01838 d33 5.16541 0.00036 -0.00697 0.00000 -0.00697 5.15844 d34 3.25324 -0.00039 0.00412 0.00000 0.00412 3.25736 d35 1.14851 -0.00069 0.00546 0.00000 0.00546 1.15397 d36 5.28675 0.00049 0.00449 0.00000 0.00449 5.29124 d37 2.15878 0.00002 -0.00348 0.00000 -0.00348 2.15531 d38 6.35650 0.00000 -0.00349 0.00000 -0.00349 6.35301 d39 4.26769 0.00001 -0.00350 0.00000 -0.00350 4.26418 d5 6.66214 0.00939 0.04946 0.00000 0.04946 6.71160 d9 2.87979 -0.02225 0.00000 0.00000 0.00000 2.87979 Item Value Threshold Converged? Maximum Force 0.014977 0.002500 NO RMS Force 0.002811 0.001667 NO Maximum Displacement 0.049461 0.010000 NO RMS Displacement 0.009167 0.006667 NO Predicted change in Energy=-4.972450D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.367147( 1) 3 3 N 2 1.339699( 2) 1 121.505( 42) 4 4 C 3 1.344939( 3) 2 119.171( 43) 1 -0.364( 82) 0 5 5 C 4 1.362877( 4) 3 121.456( 44) 2 0.789( 83) 0 6 6 C 1 1.400724( 5) 2 121.448( 45) 3 -0.545( 84) 0 7 7 C 6 1.540138( 6) 1 122.889( 46) 2 175.163( 85) 0 8 8 Si 7 1.949027( 7) 6 117.106( 47) 1 384.547( 86) 0 9 9 C 8 1.903697( 8) 7 112.264( 48) 6 308.268( 87) 0 10 10 C 8 1.884214( 9) 7 110.000( 49) 6 193.700( 88) 0 11 11 C 8 1.880086( 10) 7 109.437( 50) 6 70.206( 89) 0 12 12 Si 7 1.957423( 11) 6 112.533( 51) 1 165.000( 90) 0 13 13 C 12 1.880104( 12) 7 114.069( 52) 6 190.425( 91) 0 14 14 C 12 1.891514( 13) 7 110.575( 53) 6 72.867( 92) 0 15 15 C 12 1.888159( 14) 7 109.799( 54) 6 309.050( 93) 0 16 16 C 3 1.495616( 15) 2 121.217( 55) 1 179.615( 94) 0 17 17 H 1 1.062087( 16) 2 117.380( 56) 3 179.675( 95) 0 18 18 H 2 1.068725( 17) 1 121.467( 57) 6 179.122( 96) 0 19 19 H 4 1.069506( 18) 3 116.750( 58) 2 181.627( 97) 0 20 20 H 5 1.062042( 19) 4 117.420( 59) 3 181.819( 98) 0 21 21 H 7 1.101815( 20) 6 102.611( 60) 1 273.263( 99) 0 22 22 H 9 1.087252( 21) 8 107.789( 61) 7 213.087(100) 0 23 23 H 9 1.087478( 22) 8 114.410( 62) 7 95.469(101) 0 24 24 H 9 1.088111( 23) 8 113.090( 63) 7 330.762(102) 0 25 25 H 10 1.087975( 24) 8 107.937( 64) 7 159.296(103) 0 26 26 H 10 1.088513( 25) 8 112.183( 65) 7 41.873(104) 0 27 27 H 10 1.080818( 26) 8 114.573( 66) 7 278.471(105) 0 28 28 H 11 1.087743( 27) 8 110.579( 67) 7 181.099(106) 0 29 29 H 11 1.087598( 28) 8 112.018( 68) 7 61.472(107) 0 30 30 H 11 1.088802( 29) 8 111.797( 69) 7 300.698(108) 0 31 31 H 13 1.089299( 30) 12 106.750( 70) 7 179.461(109) 0 32 32 H 13 1.084947( 31) 12 113.496( 71) 7 62.115(110) 0 33 33 H 13 1.084804( 32) 12 113.795( 72) 7 297.534(111) 0 34 34 H 14 1.088606( 33) 12 108.614( 73) 7 175.006(112) 0 35 35 H 14 1.089100( 34) 12 110.376( 74) 7 58.349(113) 0 36 36 H 14 1.084393( 35) 12 116.564( 75) 7 295.557(114) 0 37 37 H 15 1.088772( 36) 12 108.180( 76) 7 186.633(115) 0 38 38 H 15 1.085019( 37) 12 116.308( 77) 7 66.117(116) 0 39 39 H 15 1.087778( 38) 12 110.511( 78) 7 303.166(117) 0 40 40 H 16 1.079154( 39) 3 108.987( 79) 2 123.490(118) 0 41 41 H 16 1.077624( 40) 3 108.791( 80) 2 364.001(119) 0 42 42 H 16 1.079248( 41) 3 108.985( 81) 2 244.320(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.367147 3 7 0 1.142222 0.000000 2.067233 4 6 0 2.314814 -0.007458 1.408573 5 6 0 2.365604 0.001009 0.046669 6 6 0 1.194918 0.011374 -0.730801 7 6 0 1.237075 -0.097278 -2.266523 8 14 0 -0.352468 0.470675 -3.240939 9 6 0 -1.936058 -0.354823 -2.581502 10 6 0 -0.260553 -0.123975 -5.026494 11 6 0 -0.521159 2.339752 -3.127711 12 14 0 2.975818 0.412420 -3.007123 13 6 0 2.988469 0.595129 -4.878286 14 6 0 4.267693 -0.922111 -2.649475 15 6 0 3.495549 2.092888 -2.320792 16 6 0 1.134724 0.008605 3.562805 17 1 0 -0.943094 -0.005355 -0.488441 18 1 0 -0.911549 0.005293 1.925022 19 1 0 3.201965 -0.034288 2.005303 20 1 0 3.325076 -0.035575 -0.407215 21 1 0 1.239981 -1.186803 -2.430610 22 1 0 -2.610628 -0.498254 -3.422037 23 1 0 -2.484337 0.240674 -1.855292 24 1 0 -1.757571 -1.338891 -2.152855 25 1 0 -1.270729 -0.128709 -5.430488 26 1 0 0.113532 -1.143438 -5.101421 27 1 0 0.338548 0.497473 -5.676916 28 1 0 -1.414422 2.675350 -3.649860 29 1 0 0.326856 2.853507 -3.574697 30 1 0 -0.601769 2.676624 -2.095476 31 1 0 3.999790 0.887300 -5.158354 32 1 0 2.325850 1.373733 -5.241357 33 1 0 2.760775 -0.323034 -5.409258 34 1 0 5.195764 -0.650131 -3.149248 35 1 0 3.953627 -1.876346 -3.070113 36 1 0 4.512641 -1.092951 -1.607015 37 1 0 4.402504 2.404589 -2.836253 38 1 0 3.702931 2.134426 -1.256587 39 1 0 2.738473 2.843509 -2.536816 40 1 0 1.693030 -0.842347 3.921619 41 1 0 0.115050 -0.057026 3.905197 42 1 0 1.578441 0.928802 3.910839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367147 0.000000 3 N 2.361805 1.339699 0.000000 4 C 2.709704 2.315197 1.344939 0.000000 5 C 2.366065 2.709197 2.362064 1.362877 0.000000 6 C 1.400724 2.414403 2.798553 2.414838 1.405373 7 C 2.583978 3.839710 4.335885 3.830916 2.575673 8 Si 3.293851 4.645452 5.534648 5.381539 4.291488 9 C 3.246286 4.412035 5.586810 5.840486 5.053533 10 C 5.034769 6.400148 7.232158 6.932256 5.713957 11 C 3.940637 5.094094 5.935379 5.842089 4.886697 12 Si 4.250691 5.306583 5.411216 4.484595 3.141220 13 C 5.751765 6.949141 7.211313 6.351497 4.999611 14 C 5.107172 5.932684 5.732904 4.595441 3.426263 15 C 4.688829 5.495447 5.401213 4.440017 3.355235 16 C 3.739151 2.471556 1.495616 2.456337 3.725365 17 H 1.062087 2.081504 3.298491 3.769964 3.351696 18 H 2.129943 1.068725 2.058696 3.267461 3.777295 19 H 3.778227 3.265119 2.060959 1.069506 2.130022 20 H 3.350107 3.769052 3.299850 2.078101 1.062042 21 H 2.975554 4.167615 4.652811 4.157577 2.968979 22 H 4.332895 5.477219 6.668151 6.916333 6.086385 23 H 3.109977 4.076023 5.347528 5.809150 5.215057 24 H 3.084878 4.155972 5.292502 5.571428 4.861462 25 H 5.578667 6.916586 7.877483 7.722926 6.575637 26 H 5.229229 6.569833 7.331798 6.965351 5.734494 27 H 5.708719 7.069718 7.801617 7.373245 6.092197 28 H 4.741262 5.859048 6.810219 6.833184 5.924949 29 H 4.585607 5.715869 6.374849 6.080302 5.040588 30 H 3.452167 4.417714 5.247282 5.290473 4.533542 31 H 6.587430 7.705049 7.820621 6.838440 5.527055 32 H 5.896486 7.139261 7.530180 6.791861 5.463439 33 H 6.081637 7.324336 7.656500 6.839685 5.479809 34 H 6.110352 6.914945 6.638189 5.430160 4.318295 35 H 5.345787 6.232264 6.149553 5.122214 3.969963 36 H 4.913346 5.513992 5.104347 3.886194 2.922530 37 H 5.762675 6.544667 6.360477 5.309893 4.270526 38 H 4.454939 5.015122 4.707524 3.690205 2.835204 39 H 4.692570 5.552090 5.641882 4.886061 3.859175 40 H 4.353734 3.178243 2.109902 2.720121 4.022294 41 H 3.907307 2.541296 2.106287 3.327845 4.467281 42 H 4.318427 3.134409 2.109939 2.771311 4.051202 6 7 8 9 10 6 C 0.000000 7 C 1.540138 0.000000 8 Si 2.984318 1.949027 0.000000 9 C 3.655435 3.199112 1.903697 0.000000 10 C 4.537587 3.140230 1.884214 2.972977 0.000000 11 C 3.756520 3.126043 1.880086 3.092090 3.121416 12 Si 2.917891 1.957423 3.336997 4.989623 3.852230 13 C 4.556229 3.219955 3.722667 5.516212 3.330949 14 C 3.740942 3.164118 4.861643 6.230005 5.176124 15 C 3.486213 3.146502 4.276152 5.963356 5.132602 16 C 4.294029 5.831188 6.979698 6.878538 8.702898 17 H 2.151770 2.814811 2.855117 2.342864 4.590627 18 H 3.389783 4.711279 5.216924 4.635521 6.983128 19 H 3.393610 4.702473 6.357046 6.894984 7.838574 20 H 2.155106 2.796530 4.670183 5.701664 5.848272 21 H 2.080147 1.101815 2.437162 3.286668 3.181166 22 H 4.688780 4.037427 2.463922 1.087252 2.870055 23 H 3.854085 3.759286 2.552995 1.087478 3.890335 24 H 3.544382 3.243830 2.536291 1.088111 3.460474 25 H 5.309059 4.037419 2.448794 2.934368 1.087975 26 H 4.648151 3.223887 2.506773 3.342563 1.088513 27 H 5.043185 3.576571 2.532233 3.934696 1.080818 28 H 4.735644 4.078177 2.481039 3.255064 3.326072 29 H 4.113271 3.353647 2.500152 4.049766 3.364248 30 H 3.491988 3.332437 2.498088 3.347569 4.068249 31 H 5.313924 4.118820 4.774118 6.589183 4.380706 32 H 4.845631 3.492698 3.462741 5.312871 2.996461 33 H 4.944866 3.499916 3.876063 5.482469 3.051976 34 H 4.721572 4.093417 5.661050 7.160477 5.794160 35 H 4.079993 3.345220 4.907152 6.102636 4.965637 36 H 3.604798 3.486495 5.365065 6.563549 5.951062 37 H 4.522059 4.074785 5.149131 6.917848 5.738893 38 H 3.327751 3.475761 4.811650 6.304757 5.917920 39 H 3.696653 3.312927 3.959804 5.664148 4.898838 40 H 4.756256 6.249490 7.563751 7.463146 9.187017 41 H 4.760595 6.273012 7.180828 6.809771 8.939835 42 H 4.746956 6.271298 7.422009 7.493323 9.185106 11 12 13 14 15 11 C 0.000000 12 Si 3.994746 0.000000 13 C 4.292518 1.880104 0.000000 14 C 5.813911 1.891514 2.984297 0.000000 15 C 4.104388 1.888159 3.006856 3.129610 0.000000 16 C 7.275933 6.834958 8.662124 7.019555 6.673414 17 H 3.555742 4.677196 5.923555 5.715139 5.240390 18 H 5.579624 6.293125 7.864034 6.972133 6.465872 19 H 6.770934 5.037371 6.915601 4.857053 4.829718 20 H 5.276058 2.661241 4.527865 2.588861 2.867263 21 H 4.003018 2.429611 3.496227 3.047130 3.981961 22 H 3.536494 5.675373 5.887787 6.934538 6.723999 23 H 3.143126 5.582965 6.262247 6.897297 6.277453 24 H 4.001434 5.118773 5.804593 6.060045 6.276988 25 H 3.458025 4.919215 4.355415 6.248011 6.109264 26 H 4.053514 3.872913 3.367145 4.828880 5.444607 27 H 3.260603 3.753694 2.769374 5.159341 4.876020 28 H 1.087743 4.980780 5.022131 6.799185 5.119911 29 H 1.087598 3.646648 3.726097 5.535478 3.491623 30 H 1.088802 4.330918 4.996645 6.080252 4.144820 31 H 5.164504 2.429367 1.089299 3.104870 3.124013 32 H 3.675071 2.517614 1.084947 3.969824 3.227239 33 H 4.802810 2.521386 1.084804 3.200953 3.989386 34 H 6.451594 2.465233 3.067962 1.088606 3.331850 35 H 6.148374 2.489684 3.210795 1.089100 4.065235 36 H 6.279737 2.566763 3.984210 1.084393 3.419580 37 H 4.932708 2.456292 3.073034 3.334665 1.088772 38 H 4.624521 2.560932 3.999574 3.406098 1.085019 39 H 3.350840 2.487512 3.255794 4.065845 1.087778 40 H 8.044964 7.157336 9.010151 7.057941 7.129683 41 H 7.457285 7.495635 9.264524 7.807466 7.403570 42 H 7.479324 7.076547 8.907763 7.327733 6.622962 16 17 18 19 20 16 C 0.000000 17 H 4.553034 0.000000 18 H 2.620988 2.413692 0.000000 19 H 2.588656 4.837469 4.114488 0.000000 20 H 4.534386 4.269049 4.836319 2.415657 0.000000 21 H 6.112374 3.151771 5.002170 4.985479 3.125231 22 H 7.941826 3.410221 5.633069 7.966024 6.673515 23 H 6.519757 2.074666 4.101199 6.878504 5.993539 24 H 6.545983 2.282973 4.376261 6.602217 5.529845 25 H 9.310445 4.954432 7.365493 8.677840 6.809065 26 H 8.799935 4.867368 7.193140 7.827781 5.794561 27 H 9.286837 5.368027 7.719743 8.215742 6.080562 28 H 8.101371 4.171678 6.201725 7.786786 6.350330 29 H 7.725934 4.394411 6.316081 6.909559 5.231544 30 H 6.492293 3.145167 4.836979 6.215611 5.062248 31 H 9.221678 6.858354 8.664491 7.266625 4.886744 32 H 8.988639 5.931112 7.981877 7.433988 5.133569 33 H 9.124251 6.167172 8.208863 7.433286 5.041974 34 H 7.872588 6.721697 7.967249 5.560926 3.375782 35 H 7.449487 5.843245 7.222318 5.451424 3.297657 36 H 6.273021 5.674426 6.565307 3.985910 1.991952 37 H 7.574106 6.316286 7.527650 5.552484 3.607697 38 H 5.860149 5.172452 5.995771 3.948951 2.360744 39 H 6.914772 5.085844 6.425428 5.396979 3.628833 40 H 1.079154 5.205606 3.389502 2.569458 4.696090 41 H 1.077624 4.519556 2.231341 3.624797 5.376022 42 H 1.079248 5.156012 3.316081 2.682245 4.756716 21 22 23 24 25 21 H 0.000000 22 H 4.035371 0.000000 23 H 4.029792 1.736853 0.000000 24 H 3.014233 1.745051 1.764018 0.000000 25 H 4.052468 2.442492 3.793589 3.527667 0.000000 26 H 2.898965 3.264604 4.382014 3.497609 1.747610 27 H 3.766679 3.843643 4.758091 4.492767 1.744306 28 H 4.842381 3.399202 3.208245 4.298012 3.324760 29 H 4.297305 4.459419 4.205479 4.893125 3.858737 30 H 4.293067 3.984361 3.087976 4.178939 4.409048 31 H 4.399890 6.973678 7.305631 6.865578 5.374449 32 H 3.954207 5.584181 5.990589 5.794092 3.902369 33 H 3.454165 5.729897 6.360790 5.661411 4.036241 34 H 4.056189 7.812633 7.839120 7.058049 6.876879 35 H 2.871987 6.716580 6.885125 5.809303 5.993289 36 H 3.376006 7.374886 7.127264 6.298729 6.999720 37 H 4.802519 7.612730 7.285148 7.240663 6.732995 38 H 4.298256 7.175040 6.498232 6.533323 6.876083 39 H 4.301182 6.368978 5.875114 6.152586 5.768979 40 H 6.377674 8.518754 7.210827 7.003745 9.836415 41 H 6.533323 7.830221 6.326821 6.469148 9.438249 42 H 6.693603 8.564804 7.087168 7.282843 9.823263 26 27 28 29 30 26 H 0.000000 27 H 1.753401 0.000000 28 H 4.361745 3.453260 0.000000 29 H 4.283919 3.157587 1.751981 0.000000 30 H 4.913271 4.296465 1.754000 1.755485 0.000000 31 H 4.385218 3.718274 5.897997 4.456948 5.810099 32 H 3.354115 2.215156 4.268103 2.993904 4.490551 33 H 2.788498 2.571393 5.433053 4.402271 5.593372 34 H 5.466572 5.594519 7.416467 6.013547 6.766766 35 H 4.405644 5.049677 7.061869 5.981604 6.513915 36 H 5.618326 6.042897 7.314600 6.080057 6.372243 37 H 6.009556 5.312457 5.879787 4.166261 5.066113 38 H 6.197654 5.791200 5.675178 4.157955 4.419067 39 H 5.418788 4.596059 4.302753 2.625489 3.373404 40 H 9.165191 9.785787 8.908296 8.468797 7.338576 41 H 9.071904 9.600745 8.178266 8.029002 6.632853 42 H 9.362744 9.677212 8.316960 7.829700 6.624501 31 32 33 34 35 31 H 0.000000 32 H 1.745159 0.000000 33 H 1.750148 1.759651 0.000000 34 H 2.798313 4.087707 3.338234 0.000000 35 H 3.464191 4.234025 3.050783 1.747217 0.000000 36 H 4.098344 4.906631 4.256626 1.743913 1.751245 37 H 2.802945 3.340610 4.093356 3.171521 4.310752 38 H 4.106974 4.284086 4.916447 3.682998 4.408856 39 H 3.505729 3.105646 4.275327 4.314959 4.902860 40 H 9.526738 9.448365 9.406117 7.893242 7.420497 41 H 9.906105 9.518096 9.686573 8.713818 8.166979 42 H 9.386955 9.193436 9.477828 8.088442 7.889490 36 37 38 39 40 36 H 0.000000 37 H 3.708900 0.000000 38 H 3.345802 1.748638 0.000000 39 H 4.416777 1.746800 1.752702 0.000000 40 H 6.211184 7.971994 6.301960 7.509319 0.000000 41 H 7.127161 8.359961 6.657279 7.536244 1.762674 42 H 6.568388 7.461671 5.715705 6.825250 1.774885 41 42 41 H 0.000000 42 H 1.764484 0.000000 Interatomic angles: C1-C2-N3=121.5048 C2-N3-C4=119.1712 N3-C4-C5=121.4557 C2-C1-C6=121.4484 C1-C6-C7=122.889 C6-C7-Si8=117.1058 C7-Si8-C9=112.2642 C7-Si8-C10=110.0001 C9-Si8-C10=103.4141 C7-Si8-C11=109.4366 C9-Si8-C11=109.6084 C10-Si8-C11=112.0364 C6-C7-Si12=112.5329 Si8-C7-Si12=117.3488 C7-Si12-C13=114.0691 C7-Si12-C14=110.5746 C13-Si12-C14=104.6047 C7-Si12-C15=109.7994 C13-Si12-C15=105.8679 C14-Si12-C15=111.7898 C2-N3-C16=121.217 C4-N3-C16=119.6118 C2-C1-H17=117.3799 C6-C1-H17=121.1714 C1-C2-H18=121.4665 N3-C2-H18=117.0279 N3-C4-H19=116.7497 C5-C4-H19=121.7891 C4-C5-H20=117.4205 C6-C7-H21=102.611 Si8-C7-H21=102.4653 Si12-C7-H21=101.4667 Si8-C9-H22=107.7894 Si8-C9-H23=114.4102 H22-C9-H23=106.0032 Si8-C9-H24=113.0898 H22-C9-H24=106.6791 H23-C9-H24=108.3529 Si8-C10-H25=107.9366 Si8-C10-H26=112.1833 H25-C10-H26=106.8254 Si8-C10-H27=114.5732 H25-C10-H27=107.0801 H26-C10-H27=107.8536 Si8-C11-H28=110.5787 Si8-C11-H29=112.018 H28-C11-H29=107.2944 Si8-C11-H30=111.7973 H28-C11-H30=107.3876 H29-C11-H30=107.5301 Si12-C13-H31=106.7502 Si12-C13-H32=113.4959 H31-C13-H32=106.7677 Si12-C13-H33=113.7954 H31-C13-H33=107.2199 H32-C13-H33=108.386 Si12-C14-H34=108.6138 Si12-C14-H35=110.3765 H34-C14-H35=106.7045 Si12-C14-H36=116.564 H34-C14-H36=106.746 H35-C14-H36=107.3612 Si12-C15-H37=108.1797 Si12-C15-H38=116.3084 H37-C15-H38=107.1082 Si12-C15-H39=110.5109 H37-C15-H39=106.7495 H38-C15-H39=107.5411 N3-C16-H40=108.9871 N3-C16-H41=108.7907 H40-C16-H41=109.6252 N3-C16-H42=108.9846 H40-C16-H42=110.6343 H41-C16-H42=109.7852 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.672548 1.241771 -0.176285 2 6 0 -3.034511 1.222474 -0.058921 3 7 0 -3.715634 0.070488 0.002660 4 6 0 -3.043368 -1.092706 -0.059794 5 6 0 -1.685176 -1.124247 -0.168206 6 6 0 -0.926480 0.057319 -0.226140 7 6 0 0.594696 0.036568 -0.466172 8 14 0 1.591463 1.641131 0.013974 9 6 0 0.841072 3.213173 -0.753920 10 6 0 3.320528 1.572931 -0.731644 11 6 0 1.636658 1.812912 1.885650 12 14 0 1.401057 -1.690259 -0.019679 13 6 0 3.280985 -1.676039 0.001740 14 6 0 0.948683 -2.990409 -1.316904 15 6 0 0.868965 -2.215394 1.714177 16 6 0 -5.204904 0.056898 0.139612 17 1 0 -1.199885 2.191648 -0.224774 18 1 0 -3.602832 2.126068 -0.006939 19 1 0 -3.627471 -1.988255 -0.034148 20 1 0 -1.222453 -2.077305 -0.242375 21 1 0 0.664702 0.033236 -1.565756 22 1 0 1.656480 3.899176 -0.969852 23 1 0 0.160891 3.752644 -0.098990 24 1 0 0.332147 3.026177 -1.697325 25 1 0 3.708161 2.588693 -0.772352 26 1 0 3.313023 1.197375 -1.753290 27 1 0 4.030370 0.984636 -0.167550 28 1 0 2.172873 2.714298 2.174027 29 1 0 2.138147 0.972586 2.360236 30 1 0 0.636095 1.879793 2.309787 31 1 0 3.599506 -2.682567 0.270101 32 1 0 3.700038 -1.006404 0.745442 33 1 0 3.727898 -1.443185 -0.958910 34 1 0 1.483154 -3.910646 -1.087629 35 1 0 1.281350 -2.672841 -2.304133 36 1 0 -0.100989 -3.250476 -1.397305 37 1 0 1.422171 -3.114195 1.981653 38 1 0 -0.184679 -2.437670 1.847188 39 1 0 1.137777 -1.453457 2.442500 40 1 0 -5.627414 -0.508557 -0.676672 41 1 0 -5.566189 1.071469 0.102294 42 1 0 -5.466313 -0.389370 1.086864 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5479493 0.3040564 0.2246315 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1414.9504553803 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65407596 A.U. after 12 cycles Convg = 0.6507D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001369963 0.004445821 0.000103904 2 6 0.000036997 0.001825840 -0.000690582 3 7 0.000456270 -0.000183734 0.000273349 4 6 -0.000207153 -0.000128298 -0.000216424 5 6 0.000306832 -0.001257922 0.001861427 6 6 -0.000726184 -0.004857800 -0.001857675 7 6 0.004260273 -0.006291898 0.003045350 8 14 -0.000200946 0.000567863 -0.000408783 9 6 0.000610226 -0.000118998 0.001014285 10 6 0.000724026 -0.000369051 0.000481052 11 6 0.000545707 0.000061023 0.000119327 12 14 -0.002387688 0.006028924 -0.002868031 13 6 -0.000985313 0.001238937 0.000414242 14 6 -0.000721410 -0.000740299 0.000249835 15 6 0.000774689 -0.000239371 -0.001068997 16 6 -0.000059572 -0.000081924 -0.000053198 17 1 -0.000094829 -0.000490905 -0.000448538 18 1 0.000011262 -0.000649752 0.000020798 19 1 0.000005369 0.000669307 -0.000000444 20 1 0.000095849 0.001554766 0.000761921 21 1 -0.001602860 -0.000398656 -0.000421330 22 1 0.000090165 -0.000073189 0.000031111 23 1 0.000781605 0.000623542 0.000368605 24 1 -0.000366794 -0.000423690 -0.000626245 25 1 0.000166554 0.000166506 -0.000117550 26 1 0.000011803 -0.000003210 -0.000082580 27 1 0.000901347 0.000554357 -0.000257228 28 1 -0.000073506 -0.000021894 0.000039148 29 1 -0.000065438 0.000006432 0.000002420 30 1 -0.000033536 0.000086314 -0.000215835 31 1 0.000098093 -0.000525775 -0.000314493 32 1 0.000169317 -0.000020321 -0.000074377 33 1 -0.000732626 -0.000406508 -0.000082663 34 1 -0.000290428 0.000416764 -0.000308450 35 1 0.000048887 -0.000050150 0.000285981 36 1 0.000378874 -0.000867146 -0.000018016 37 1 0.000230486 0.000455593 0.000539093 38 1 -0.000534327 -0.000662968 0.000140289 39 1 -0.000246490 0.000167539 0.000326357 40 1 0.000003538 0.000004263 0.000006885 41 1 -0.000001308 -0.000005722 0.000012731 42 1 -0.000007799 -0.000004610 0.000033328 ------------------------------------------------------------------- Cartesian Forces: Max 0.006291898 RMS 0.001256865 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.002010( 1) 3 N 2 0.001905( 2) 1 0.013526( 42) 4 C 3 -0.001008( 3) 2 0.008351( 43) 1 0.005042( 82) 0 5 C 4 -0.002605( 4) 3 0.002712( 44) 2 0.000440( 83) 0 6 C 1 0.001526( 5) 2 0.012513( 45) 3 0.007958( 84) 0 7 C 6 -0.000090( 6) 1 -0.009052( 46) 2 0.006864( 85) 0 8 Si 7 -0.002387( 7) 6 0.004612( 47) 1 0.007383( 86) 0 9 C 8 -0.000658( 8) 7 -0.003487( 48) 6 0.001960( 87) 0 10 C 8 -0.000044( 9) 7 -0.005624( 49) 6 -0.004260( 88) 0 11 C 8 0.000094( 10) 7 -0.000727( 50) 6 0.001064( 89) 0 12 Si 7 -0.001429( 11) 6 0.015808( 51) 1 -0.014872( 90) 0 13 C 12 0.000075( 12) 7 -0.005746( 52) 6 0.002450( 91) 0 14 C 12 0.000516( 13) 7 -0.002493( 53) 6 0.003152( 92) 0 15 C 12 -0.000210( 14) 7 -0.001555( 54) 6 0.002302( 93) 0 16 C 3 0.000000( 15) 2 -0.000197( 55) 1 0.000271( 94) 0 17 H 1 0.000293( 16) 2 0.000709( 56) 3 -0.000874( 95) 0 18 H 2 -0.000002( 17) 1 0.000052( 57) 6 0.001119( 96) 0 19 H 4 -0.000013( 18) 3 0.000016( 58) 2 -0.001208( 97) 0 20 H 5 -0.000293( 19) 4 -0.001387( 59) 3 -0.002785( 98) 0 21 H 7 0.000453( 20) 6 0.000652( 60) 1 0.003278( 99) 0 22 H 9 -0.000070( 21) 8 -0.000024( 61) 7 0.000189( 100) 0 23 H 9 0.000194( 22) 8 -0.001970( 62) 7 -0.000792( 101) 0 24 H 9 0.000076( 23) 8 0.000541( 63) 7 -0.001503( 102) 0 25 H 10 -0.000112( 24) 8 0.000219( 64) 7 0.000417( 103) 0 26 H 10 0.000013( 25) 8 0.000167( 65) 7 -0.000030( 104) 0 27 H 10 0.000973( 26) 8 -0.000656( 66) 7 0.000685( 105) 0 28 H 11 0.000035( 27) 8 -0.000055( 67) 7 0.000143( 106) 0 29 H 11 -0.000049( 28) 8 0.000068( 68) 7 0.000055( 107) 0 30 H 11 -0.000175( 29) 8 0.000312( 69) 7 -0.000070( 108) 0 31 H 13 0.000031( 30) 12 0.000545( 70) 7 0.001104( 109) 0 32 H 13 -0.000093( 31) 12 0.000247( 71) 7 0.000201( 110) 0 33 H 13 0.000538( 32) 12 -0.000402( 72) 7 0.001157( 111) 0 34 H 14 -0.000002( 33) 12 -0.001194( 73) 7 -0.000248( 112) 0 35 H 14 -0.000081( 34) 12 0.000331( 74) 7 -0.000449( 113) 0 36 H 14 0.000205( 35) 12 0.001777( 75) 7 0.000585( 114) 0 37 H 15 0.000067( 36) 12 0.001394( 76) 7 -0.000578( 115) 0 38 H 15 0.000010( 37) 12 -0.001580( 77) 7 -0.000714( 116) 0 39 H 15 0.000222( 38) 12 0.000268( 78) 7 0.000691( 117) 0 40 H 16 0.000001( 39) 3 0.000014( 79) 2 0.000010( 118) 0 41 H 16 0.000006( 40) 3 0.000023( 80) 2 0.000011( 119) 0 42 H 16 0.000004( 41) 3 0.000069( 81) 2 0.000009( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.015808237 RMS 0.003400418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 8 out of a maximum of 130 on scan point 7 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 3 4 7 8 Eigenvalues --- -0.00079 0.00072 0.00203 0.00233 0.00368 Eigenvalues --- 0.00476 0.00612 0.02052 0.03490 0.03745 Eigenvalues --- 0.04139 0.05568 0.07492 0.07629 0.07768 Eigenvalues --- 0.07820 0.07863 0.08042 0.08113 0.08187 Eigenvalues --- 0.08283 0.08548 0.08709 0.09141 0.09420 Eigenvalues --- 0.09609 0.10416 0.12231 0.12935 0.15740 Eigenvalues --- 0.16763 0.17314 0.17778 0.18322 0.18489 Eigenvalues --- 0.18632 0.19109 0.19547 0.19838 0.20021 Eigenvalues --- 0.20427 0.20538 0.21023 0.21777 0.22209 Eigenvalues --- 0.23049 0.24293 0.24671 0.26136 0.28275 Eigenvalues --- 0.29926 0.30107 0.30187 0.30580 0.31113 Eigenvalues --- 0.31341 0.31472 0.31722 0.32241 0.32444 Eigenvalues --- 0.32509 0.32787 0.33003 0.33518 0.33683 Eigenvalues --- 0.33751 0.34104 0.34123 0.34368 0.35018 Eigenvalues --- 0.35113 0.35231 0.36074 0.36405 0.37402 Eigenvalues --- 0.37641 0.38312 0.38332 0.38353 0.38402 Eigenvalues --- 0.38436 0.38492 0.38516 0.38538 0.38573 Eigenvalues --- 0.38614 0.38754 0.38903 0.39166 0.39253 Eigenvalues --- 0.39300 0.39511 0.39731 0.39808 0.40283 Eigenvalues --- 0.40707 0.40925 0.41156 0.41248 0.41318 Eigenvalues --- 0.41621 0.43787 0.44605 0.45691 0.47260 Eigenvalues --- 0.48056 0.49026 0.49424 0.51831 0.56217 Eigenvalues --- 0.57891 0.59864 0.61785 0.73932 0.81605 Eigenvalues --- 0.88448 2.11383 3.46689 24.159961000.00000 RFO step: Lambda=-3.30233589D-03. Quartic linear search produced a step of 0.25161. Maximum step size ( 0.100) exceeded in Quadratic search. -- Step size scaled by 0.148 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.58353 0.00201 0.00006 -0.00037 -0.00031 2.58322 r2 2.53166 0.00191 0.00005 0.00008 0.00013 2.53179 r3 2.54157 -0.00101 -0.00003 -0.00037 -0.00039 2.54117 r4 2.57546 -0.00260 0.00016 0.00002 0.00018 2.57565 r5 2.64698 0.00153 -0.00023 0.00073 0.00049 2.64748 r6 2.91044 -0.00009 0.00118 -0.00069 0.00050 2.91093 r7 3.68313 -0.00239 0.00117 0.00223 0.00340 3.68653 r8 3.59747 -0.00066 0.00023 -0.00101 -0.00078 3.59669 r9 3.56065 -0.00004 0.00001 0.00037 0.00038 3.56103 r10 3.55285 0.00009 -0.00012 0.00014 0.00002 3.55287 r11 3.69899 -0.00143 -0.00065 -0.00130 -0.00196 3.69704 r12 3.55288 0.00008 -0.00002 -0.00006 -0.00009 3.55279 r13 3.57444 0.00052 0.00066 0.00058 0.00124 3.57569 r14 3.56810 -0.00021 -0.00045 -0.00033 -0.00078 3.56733 r15 2.82630 0.00000 0.00003 -0.00006 -0.00004 2.82627 r16 2.00705 0.00029 -0.00006 -0.00039 -0.00046 2.00660 r17 2.01960 0.00000 0.00000 -0.00001 -0.00001 2.01959 r18 2.02107 -0.00001 0.00000 0.00002 0.00003 2.02110 r19 2.00697 -0.00029 -0.00007 -0.00022 -0.00029 2.00668 r20 2.08213 0.00045 -0.00018 -0.00062 -0.00080 2.08133 r21 2.05461 -0.00007 0.00002 0.00012 0.00014 2.05475 r22 2.05504 0.00019 -0.00001 -0.00051 -0.00052 2.05452 r23 2.05623 0.00008 0.00001 0.00017 0.00018 2.05641 r24 2.05597 -0.00011 0.00002 -0.00012 -0.00010 2.05588 r25 2.05699 0.00001 -0.00003 0.00000 -0.00003 2.05696 r26 2.04245 0.00097 -0.00013 0.00004 -0.00009 2.04236 r27 2.05554 0.00003 -0.00004 0.00006 0.00002 2.05556 r28 2.05526 -0.00005 0.00003 -0.00023 -0.00020 2.05506 r29 2.05754 -0.00018 0.00003 -0.00015 -0.00012 2.05742 r30 2.05848 0.00003 -0.00001 0.00000 -0.00002 2.05846 r31 2.05025 -0.00009 -0.00006 -0.00036 -0.00041 2.04984 r32 2.04998 0.00054 -0.00002 0.00022 0.00020 2.05018 r33 2.05717 0.00000 0.00003 0.00007 0.00011 2.05728 r34 2.05810 -0.00008 0.00004 -0.00004 0.00000 2.05810 r35 2.04921 0.00020 -0.00035 -0.00001 -0.00036 2.04884 r36 2.05748 0.00007 0.00000 -0.00015 -0.00015 2.05733 r37 2.05039 0.00001 0.00036 0.00032 0.00067 2.05106 r38 2.05560 0.00022 -0.00011 -0.00017 -0.00028 2.05532 r39 2.03931 0.00000 0.00000 0.00005 0.00005 2.03936 r40 2.03641 0.00001 0.00000 -0.00002 -0.00003 2.03639 r41 2.03948 0.00000 -0.00001 -0.00002 -0.00002 2.03946 a1 2.12066 0.01353 -0.00004 0.00012 0.00008 2.12074 a2 2.07993 0.00835 0.00008 -0.00035 -0.00027 2.07966 a3 2.11980 0.00271 -0.00008 0.00040 0.00033 2.12013 a4 2.11967 0.01251 -0.00020 0.00067 0.00047 2.12014 a5 2.14482 -0.00905 0.00017 -0.00247 -0.00231 2.14251 a6 2.04388 0.00461 -0.00184 0.00116 -0.00069 2.04319 a7 1.95938 -0.00349 0.00117 0.00285 0.00403 1.96341 a8 1.91986 -0.00562 0.00104 -0.00283 -0.00180 1.91807 a9 1.91003 -0.00073 -0.00033 0.00044 0.00012 1.91015 a10 1.96407 0.01581 -0.00250 0.00513 0.00264 1.96671 a11 1.99088 -0.00575 0.00057 -0.00192 -0.00135 1.98953 a12 1.92989 -0.00249 0.00364 -0.00016 0.00348 1.93337 a13 1.91636 -0.00156 -0.00258 -0.00083 -0.00341 1.91295 a14 2.11563 -0.00020 0.00000 0.00026 0.00026 2.11589 a15 2.04866 0.00071 0.00001 0.00019 0.00020 2.04887 a16 2.11999 0.00005 0.00001 -0.00004 -0.00003 2.11996 a17 2.03767 0.00002 0.00001 0.00001 0.00002 2.03769 a18 2.04937 -0.00139 0.00006 -0.00091 -0.00085 2.04853 a19 1.79090 0.00065 0.00048 0.00490 0.00538 1.79628 a20 1.88128 -0.00002 -0.00093 -0.00156 -0.00248 1.87880 a21 1.99683 -0.00197 0.00078 0.00233 0.00311 1.99995 a22 1.97379 0.00054 0.00012 -0.00087 -0.00075 1.97304 a23 1.88385 0.00022 -0.00060 0.00086 0.00027 1.88411 a24 1.95797 0.00017 -0.00026 0.00008 -0.00018 1.95779 a25 1.99968 -0.00066 0.00086 -0.00063 0.00023 1.99991 a26 1.92996 -0.00006 0.00008 -0.00116 -0.00108 1.92889 a27 1.95508 0.00007 0.00019 0.00073 0.00093 1.95601 a28 1.95123 0.00031 -0.00052 0.00068 0.00016 1.95139 a29 1.86314 0.00055 -0.00056 -0.00008 -0.00064 1.86250 a30 1.98088 0.00025 0.00026 0.00127 0.00153 1.98241 a31 1.98610 -0.00040 0.00023 -0.00086 -0.00063 1.98547 a32 1.89567 -0.00119 -0.00075 -0.00233 -0.00307 1.89260 a33 1.92643 0.00033 -0.00024 0.00022 -0.00002 1.92641 a34 2.03443 0.00178 0.00160 0.00227 0.00387 2.03830 a35 1.88809 0.00139 -0.00030 0.00354 0.00324 1.89133 a36 2.02996 -0.00158 -0.00092 -0.00542 -0.00634 2.02363 a37 1.92878 0.00027 0.00041 0.00261 0.00301 1.93179 a38 1.90218 0.00001 -0.00001 0.00008 0.00006 1.90225 a39 1.89876 0.00002 0.00000 -0.00002 -0.00003 1.89873 a40 1.90214 0.00007 -0.00002 0.00002 0.00000 1.90214 d1 -0.00635 0.00504 0.00086 -0.00002 0.00084 -0.00551 d2 0.01377 0.00044 -0.00061 -0.00195 -0.00256 0.01121 d3 -0.00952 0.00796 0.00217 0.00127 0.00344 -0.00608 d4 3.05717 0.00686 0.00219 0.00852 0.01071 3.06788 d6 5.38029 0.00196 -0.00002 0.00003 0.00001 5.38030 d7 3.38070 -0.00426 0.00069 -0.00079 -0.00009 3.38061 d8 1.22533 0.00106 0.00009 0.00102 0.00111 1.22645 d10 3.32354 0.00245 -0.00980 -0.00861 -0.01841 3.30514 d11 1.27177 0.00315 -0.00823 -0.00525 -0.01349 1.25828 d12 5.39395 0.00230 -0.00764 -0.00561 -0.01326 5.38069 d13 3.13486 0.00027 0.00013 0.00159 0.00172 3.13659 d14 3.13591 -0.00087 0.00014 0.00014 0.00029 3.13620 d15 3.12627 0.00112 0.00023 0.00291 0.00314 3.12941 d16 3.16999 -0.00121 -0.00026 -0.00405 -0.00430 3.16568 d17 3.17333 -0.00278 -0.00104 -0.00453 -0.00557 3.16776 d18 4.76933 0.00328 0.01169 0.00751 0.01920 4.78853 d19 3.71906 0.00019 -0.00169 -0.04044 -0.04212 3.67694 d20 1.66624 -0.00079 -0.00140 -0.04077 -0.04217 1.62408 d21 5.77289 -0.00150 -0.00249 -0.04313 -0.04562 5.72727 d22 2.78024 0.00042 0.00067 -0.00019 0.00048 2.78072 d23 0.73083 -0.00003 0.00125 -0.00088 0.00037 0.73119 d24 4.86023 0.00068 0.00072 -0.00032 0.00040 4.86063 d25 3.16077 0.00014 0.00140 0.00928 0.01068 3.17145 d26 1.07288 0.00005 0.00116 0.00983 0.01099 1.08387 d27 5.24817 -0.00007 0.00123 0.00877 0.00999 5.25816 d28 3.13218 0.00110 0.00336 0.02746 0.03082 3.16300 d29 1.08412 0.00020 0.00379 0.02660 0.03038 1.11450 d30 5.19294 0.00116 0.00334 0.02614 0.02948 5.22242 d31 3.05442 -0.00025 -0.00157 -0.01104 -0.01260 3.04182 d32 1.01838 -0.00045 -0.00066 -0.00988 -0.01054 1.00784 d33 5.15844 0.00059 -0.00175 -0.01120 -0.01295 5.14549 d34 3.25736 -0.00058 0.00104 0.00888 0.00992 3.26728 d35 1.15397 -0.00071 0.00137 0.01029 0.01167 1.16563 d36 5.29124 0.00069 0.00113 0.01370 0.01483 5.30607 d37 2.15531 0.00001 -0.00087 -0.01924 -0.02012 2.13519 d38 6.35301 0.00001 -0.00088 -0.01967 -0.02054 6.33247 d39 4.26418 0.00001 -0.00088 -0.01912 -0.02001 4.24418 d5 6.71160 0.00738 0.01244 0.01409 0.02653 6.73814 d9 2.87979 -0.01487 0.00000 0.00000 0.00000 2.87979 Item Value Threshold Converged? Maximum Force 0.015808 0.002500 NO RMS Force 0.003131 0.001667 NO Maximum Displacement 0.045624 0.010000 NO RMS Displacement 0.010413 0.006667 NO Predicted change in Energy=-4.869907D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.366983( 1) 3 3 N 2 1.339766( 2) 1 121.509( 42) 4 4 C 3 1.344731( 3) 2 119.156( 43) 1 -0.316( 82) 0 5 5 C 4 1.362974( 4) 3 121.475( 44) 2 0.642( 83) 0 6 6 C 1 1.400985( 5) 2 121.475( 45) 3 -0.348( 84) 0 7 7 C 6 1.540400( 6) 1 122.757( 46) 2 175.777( 85) 0 8 8 Si 7 1.950826( 7) 6 117.066( 47) 1 386.067( 86) 0 9 9 C 8 1.903287( 8) 7 112.495( 48) 6 308.268( 87) 0 10 10 C 8 1.884417( 9) 7 109.897( 49) 6 193.694( 88) 0 11 11 C 8 1.880096( 10) 7 109.443( 50) 6 70.270( 89) 0 12 12 Si 7 1.956387( 11) 6 112.684( 51) 1 165.000( 90) 0 13 13 C 12 1.880058( 12) 7 113.992( 52) 6 189.370( 91) 0 14 14 C 12 1.892172( 13) 7 110.774( 53) 6 72.094( 92) 0 15 15 C 12 1.887747( 14) 7 109.604( 54) 6 308.291( 93) 0 16 16 C 3 1.495597( 15) 2 121.232( 55) 1 179.713( 94) 0 17 17 H 1 1.061845( 16) 2 117.391( 56) 3 179.691( 95) 0 18 18 H 2 1.068720( 17) 1 121.465( 57) 6 179.302( 96) 0 19 19 H 4 1.069521( 18) 3 116.751( 58) 2 181.380( 97) 0 20 20 H 5 1.061889( 19) 4 117.372( 59) 3 181.499( 98) 0 21 21 H 7 1.101393( 20) 6 102.919( 60) 1 274.363( 99) 0 22 22 H 9 1.087326( 21) 8 107.647( 61) 7 210.673(100) 0 23 23 H 9 1.087205( 22) 8 114.588( 62) 7 93.053(101) 0 24 24 H 9 1.088207( 23) 8 113.047( 63) 7 328.148(102) 0 25 25 H 10 1.087923( 24) 8 107.952( 64) 7 159.323(103) 0 26 26 H 10 1.088496( 25) 8 112.173( 65) 7 41.894(104) 0 27 27 H 10 1.080771( 26) 8 114.587( 66) 7 278.494(105) 0 28 28 H 11 1.087755( 27) 8 110.517( 67) 7 181.711(106) 0 29 29 H 11 1.087493( 28) 8 112.071( 68) 7 62.101(107) 0 30 30 H 11 1.088738( 29) 8 111.806( 69) 7 301.271(108) 0 31 31 H 13 1.089290( 30) 12 106.714( 70) 7 181.227(109) 0 32 32 H 13 1.084729( 31) 12 113.584( 71) 7 63.856(110) 0 33 33 H 13 1.084908( 32) 12 113.759( 72) 7 299.223(111) 0 34 34 H 14 1.088664( 33) 12 108.438( 73) 7 174.284(112) 0 35 35 H 14 1.089098( 34) 12 110.375( 74) 7 57.745(113) 0 36 36 H 14 1.084200( 35) 12 116.786( 75) 7 294.815(114) 0 37 37 H 15 1.088691( 36) 12 108.365( 76) 7 187.201(115) 0 38 38 H 15 1.085374( 37) 12 115.945( 77) 7 66.786(116) 0 39 39 H 15 1.087630( 38) 12 110.683( 78) 7 304.015(117) 0 40 40 H 16 1.079183( 39) 3 108.991( 79) 2 122.337(118) 0 41 41 H 16 1.077610( 40) 3 108.789( 80) 2 362.824(119) 0 42 42 H 16 1.079235( 41) 3 108.985( 81) 2 243.173(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.366983 3 7 0 1.142225 0.000000 2.067194 4 6 0 2.314514 -0.006476 1.408409 5 6 0 2.365468 0.000004 0.046403 6 6 0 1.194832 0.007266 -0.731493 7 6 0 1.231701 -0.087913 -2.268508 8 14 0 -0.339510 0.546661 -3.235117 9 6 0 -1.954189 -0.224219 -2.586228 10 6 0 -0.268587 -0.034500 -5.026276 11 6 0 -0.440326 2.419523 -3.104786 12 14 0 2.970278 0.411329 -3.013865 13 6 0 2.979765 0.578147 -4.886484 14 6 0 4.262155 -0.924235 -2.656603 15 6 0 3.493054 2.091903 -2.331248 16 6 0 1.134988 0.006404 3.562760 17 1 0 -0.942783 -0.005083 -0.488519 18 1 0 -0.911559 0.005563 1.924828 19 1 0 3.201878 -0.029236 2.005018 20 1 0 3.325499 -0.030415 -0.406392 21 1 0 1.203691 -1.174104 -2.448708 22 1 0 -2.646258 -0.292075 -3.422119 23 1 0 -2.461310 0.362477 -1.824236 24 1 0 -1.821605 -1.236365 -2.209163 25 1 0 -1.278089 0.000374 -5.430338 26 1 0 0.069072 -1.065869 -5.110461 27 1 0 0.352216 0.571035 -5.671253 28 1 0 -1.327887 2.789831 -3.613035 29 1 0 0.419105 2.907569 -3.558470 30 1 0 -0.496683 2.750408 -2.069079 31 1 0 3.998953 0.834503 -5.172995 32 1 0 2.341593 1.374350 -5.254500 33 1 0 2.720553 -0.337100 -5.408171 34 1 0 5.183528 -0.658714 -3.172121 35 1 0 3.940450 -1.881630 -3.064079 36 1 0 4.522273 -1.086684 -1.616681 37 1 0 4.394638 2.408623 -2.852862 38 1 0 3.710401 2.125988 -1.268405 39 1 0 2.732325 2.842355 -2.533865 40 1 0 1.676863 -0.855687 3.920262 41 1 0 0.114248 -0.039722 3.905110 42 1 0 1.596224 0.917398 3.912187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366983 0.000000 3 N 2.361772 1.339766 0.000000 4 C 2.709361 2.314894 1.344731 0.000000 5 C 2.365923 2.709127 2.362185 1.362974 0.000000 6 C 1.400985 2.414804 2.799191 2.415173 1.405548 7 C 2.582817 3.839480 4.337516 3.833906 2.579142 8 Si 3.298498 4.646873 5.532529 5.377001 4.287670 9 C 3.249262 4.415541 5.593960 5.850330 5.063641 10 C 5.033565 6.398991 7.232489 6.933857 5.715900 11 C 3.960767 5.103400 5.925195 5.817520 4.863799 12 Si 4.251485 5.308820 5.415545 4.490111 3.146463 13 C 5.752476 6.951194 7.215569 6.356888 5.004497 14 C 5.106634 5.933753 5.736064 4.599991 3.428977 15 C 4.691716 5.500400 5.408212 4.447155 3.361654 16 C 3.739184 2.471776 1.495597 2.456150 3.725437 17 H 1.061845 2.081286 3.298325 3.769393 3.351222 18 H 2.129773 1.068720 2.058720 3.267167 3.777224 19 H 3.777959 3.264960 2.060799 1.069521 2.129931 20 H 3.350376 3.768916 3.299430 2.077539 1.061889 21 H 2.970448 4.169758 4.666440 4.180267 2.992296 22 H 4.335768 5.479369 6.676111 6.929995 6.101914 23 H 3.085008 4.046396 5.316022 5.778808 5.189265 24 H 3.118853 4.199484 5.347908 5.630892 4.914038 25 H 5.578717 6.916436 7.878509 7.724979 6.578009 26 H 5.220886 6.564916 7.335289 6.975671 5.744803 27 H 5.710801 7.070142 7.799600 7.369244 6.088584 28 H 4.753994 5.860633 6.793351 6.804508 5.900466 29 H 4.614360 5.734954 6.373771 6.062518 5.023682 30 H 3.477431 4.429217 5.230633 5.253205 4.497988 31 H 6.591502 7.710988 7.828003 6.845397 5.532339 32 H 5.914530 7.156531 7.545497 6.804541 5.476219 33 H 6.063279 7.308745 7.647603 6.836662 5.476505 34 H 6.112709 6.921440 6.649545 5.444071 4.328310 35 H 5.334441 6.221093 6.140078 5.114980 3.961845 36 H 4.923971 5.525765 5.116301 3.897719 2.932328 37 H 5.766553 6.551443 6.370763 5.321472 4.280738 38 H 4.460466 5.023164 4.716098 3.696112 2.838552 39 H 4.686689 5.546278 5.637122 4.881796 3.856336 40 H 4.348853 3.172271 2.109952 2.727116 4.026558 41 H 3.906983 2.541008 2.106241 3.328031 4.467571 42 H 4.323743 3.141275 2.109913 2.763763 4.046928 6 7 8 9 10 6 C 0.000000 7 C 1.540400 0.000000 8 Si 2.985512 1.950826 0.000000 9 C 3.661961 3.204593 1.903287 0.000000 10 C 4.537455 3.139904 1.884417 2.971713 0.000000 11 C 3.758356 3.127662 1.880096 3.090316 3.121513 12 Si 2.919708 1.956387 3.319934 4.983690 3.839115 13 C 4.558052 3.217633 3.707505 5.502624 3.308575 14 C 3.739280 3.167602 4.865545 6.256029 5.189855 15 C 3.490953 3.141537 4.230047 5.924685 5.092613 16 C 4.294670 5.832832 6.976901 6.885220 8.703058 17 H 2.151415 2.811334 2.865687 2.339091 4.587662 18 H 3.390122 4.710241 5.219680 4.635677 6.980893 19 H 3.393827 4.706173 6.350756 6.906706 7.841125 20 H 2.155655 2.802636 4.665510 5.715273 5.853272 21 H 2.084356 1.101393 2.441504 3.300514 3.179647 22 H 4.699260 4.051057 2.461612 1.087326 2.879754 23 H 3.832446 3.746806 2.554710 1.087205 3.901113 24 H 3.581762 3.262689 2.535423 1.088207 3.434017 25 H 5.309852 4.037822 2.449154 2.931981 1.087923 26 H 4.646968 3.222545 2.506812 3.342710 1.088496 27 H 5.042724 3.575805 2.532556 3.933105 1.080771 28 H 4.733926 4.079296 2.480226 3.245163 3.331097 29 H 4.123749 3.361135 2.500789 4.047948 3.359039 30 H 3.489296 3.329137 2.498169 3.352637 4.068507 31 H 5.317363 4.116380 4.760303 6.576637 4.357590 32 H 4.862260 3.505171 3.457064 5.303663 2.974892 33 H 4.931300 3.483713 3.855798 5.461621 3.028591 34 H 4.723334 4.093809 5.653392 7.174890 5.792503 35 H 4.067838 3.344799 4.923811 6.141834 4.997810 36 H 3.612775 3.500041 5.378111 6.605181 5.973673 37 H 4.528298 4.071651 5.101488 6.878267 5.695458 38 H 3.332469 3.470666 4.771165 6.272775 5.884016 39 H 3.694612 3.302841 3.898478 5.600895 4.847047 40 H 4.755615 6.252081 7.565170 7.477814 9.192370 41 H 4.761088 6.274120 7.178620 6.815419 8.939589 42 H 4.749023 6.272521 7.414072 7.492537 9.180400 11 12 13 14 15 11 C 0.000000 12 Si 3.958955 0.000000 13 C 4.273422 1.880058 0.000000 14 C 5.787478 1.892172 2.978933 0.000000 15 C 4.022085 1.887747 3.013993 3.129611 0.000000 16 C 7.263671 6.839901 8.667168 7.023228 6.681999 17 H 3.602225 4.675769 5.921878 5.712863 5.241149 18 H 5.598775 6.294759 7.865382 6.972902 6.470519 19 H 6.735886 5.043503 6.921780 4.863736 4.836034 20 H 5.240702 2.668377 4.534435 2.596091 2.870083 21 H 4.005918 2.440047 3.488205 3.075688 3.990211 22 H 3.509929 5.675114 5.878247 6.979384 6.675665 23 H 3.155254 5.560553 6.247333 6.895901 6.221128 24 H 4.009437 5.130749 5.789098 6.108172 6.271991 25 H 3.458658 4.904777 4.331157 6.264408 6.061572 26 H 4.053415 3.872315 3.350386 4.860393 5.423946 27 H 3.260641 3.733827 2.742248 5.158640 4.830479 28 H 1.087755 4.948787 5.006903 6.779205 5.037018 29 H 1.087493 3.610580 3.707668 5.501374 3.408892 30 H 1.088738 4.287625 4.974151 6.041086 4.052204 31 H 5.147521 2.428804 1.089290 3.081341 3.148415 32 H 3.667796 2.518551 1.084729 3.964986 3.222754 33 H 4.784945 2.520954 1.084908 3.208175 3.995531 34 H 6.411537 2.463435 3.053758 1.088664 3.336265 35 H 6.139444 2.490265 3.208517 1.089098 4.065240 36 H 6.255823 2.569991 3.980277 1.084200 3.416623 37 H 4.841535 2.458436 3.080280 3.341260 1.088691 38 H 4.548295 2.556261 4.002516 3.396379 1.085374 39 H 3.251222 2.489359 3.274550 4.067265 1.087630 40 H 8.034973 7.166615 9.017328 7.067078 7.146203 41 H 7.449435 7.498838 9.267420 7.813039 7.406236 42 H 7.459344 7.079147 8.913242 7.324466 6.630076 16 17 18 19 20 16 C 0.000000 17 H 4.553034 0.000000 18 H 2.621293 2.413572 0.000000 19 H 2.588409 4.836995 4.114366 0.000000 20 H 4.533636 4.269146 4.836170 2.414577 0.000000 21 H 6.126667 3.133097 4.999371 5.013895 3.159295 22 H 7.948298 3.404439 5.629175 7.982706 6.695143 23 H 6.486901 2.055521 4.072420 6.847505 5.970913 24 H 6.603106 2.291070 4.411400 6.667223 5.585425 25 H 9.311218 4.953185 7.364295 8.680754 6.814249 26 H 8.804016 4.848862 7.183654 7.843412 5.814184 27 H 9.284316 5.373050 7.721226 8.210118 6.076258 28 H 8.081167 4.209804 6.212359 7.747801 6.315880 29 H 7.722769 4.445547 6.344988 6.879030 5.197544 30 H 6.473756 3.207789 4.863908 6.164742 5.010646 31 H 9.230463 6.860756 8.670604 7.273599 4.891025 32 H 9.003957 5.950171 7.999958 7.443839 5.142527 33 H 9.116446 6.142739 8.190392 7.435174 5.047554 34 H 7.886169 6.720166 7.973095 5.579063 3.390617 35 H 7.439777 5.831030 7.210596 5.447256 3.296735 36 H 6.284516 5.684139 6.577372 3.997292 2.003190 37 H 7.586579 6.316974 7.533708 5.564606 3.616239 38 H 5.870736 5.177046 6.004620 3.952074 2.353995 39 H 6.911074 5.079149 6.419130 5.391473 3.623645 40 H 1.079183 5.198405 3.379857 2.583961 4.703086 41 H 1.077610 4.519125 2.230661 3.625455 5.375991 42 H 1.079235 5.163694 3.327163 2.666746 4.747512 21 22 23 24 25 21 H 0.000000 22 H 4.067875 0.000000 23 H 4.022844 1.736626 0.000000 24 H 3.035403 1.744419 1.764564 0.000000 25 H 4.053239 2.447521 3.812492 3.492979 0.000000 26 H 2.895514 3.289722 4.386602 3.467168 1.747581 27 H 3.762356 3.846350 4.770636 4.469705 1.744015 28 H 4.845340 3.357483 3.221257 4.292419 3.329585 29 H 4.302000 4.433144 4.216854 4.900368 3.851771 30 H 4.293854 3.963344 3.101923 4.203499 4.412634 31 H 4.389731 6.963733 7.291913 6.852130 5.348754 32 H 3.957513 5.568954 5.988195 5.781188 3.875671 33 H 3.429266 5.722682 6.339219 5.627924 4.012918 34 H 4.077752 7.842351 7.829634 7.094565 6.876513 35 H 2.892945 6.785249 6.896069 5.860762 6.031109 36 H 3.422411 7.434974 7.135375 6.373243 7.026369 37 H 4.814709 7.562542 7.228334 7.234775 6.680035 38 H 4.308981 7.133907 6.442744 6.541677 6.835565 39 H 4.298362 6.288306 5.798898 6.122063 5.705245 40 H 6.394455 8.539180 7.183847 7.067818 9.843693 41 H 6.545587 7.834051 6.294496 6.524095 9.438792 42 H 6.707417 8.558827 7.048267 7.334247 9.817605 26 27 28 29 30 26 H 0.000000 27 H 1.753315 0.000000 28 H 4.365798 3.461511 0.000000 29 H 4.280118 3.150828 1.751806 0.000000 30 H 4.912642 4.294875 1.753926 1.755464 0.000000 31 H 4.365694 3.690036 5.884897 4.440676 5.789277 32 H 3.337629 2.185548 4.261816 2.987179 4.482885 33 H 2.765878 2.550086 5.421261 4.387019 5.570713 34 H 5.484578 5.576694 7.381422 5.963838 6.715922 35 H 4.454292 5.068367 7.062526 5.964958 6.491067 36 H 5.660205 6.047889 7.296380 6.046535 6.333866 37 H 5.989939 5.259394 5.785367 4.068377 4.965496 38 H 6.181312 5.751552 5.596635 4.085082 4.327879 39 H 5.385719 4.546098 4.201510 2.530820 3.263582 40 H 9.175136 9.787103 8.892069 8.466138 7.321232 41 H 9.073893 9.598770 8.161411 8.030224 6.621858 42 H 9.363424 9.670049 8.287665 7.820301 6.596645 31 32 33 34 35 31 H 0.000000 32 H 1.744970 0.000000 33 H 1.749934 1.759627 0.000000 34 H 2.763405 4.067707 3.342095 0.000000 35 H 3.439233 4.237416 3.060798 1.747123 0.000000 36 H 4.075805 4.903649 4.264208 1.743505 1.750834 37 H 2.831508 3.324541 4.107452 3.183211 4.319395 38 H 4.122744 4.281068 4.917750 3.680870 4.397542 39 H 3.549764 3.116017 4.286106 4.321256 4.904766 40 H 9.536046 9.465262 9.400951 7.914379 7.413327 41 H 9.912981 9.532005 9.675663 8.727425 8.161008 42 H 9.397899 9.208286 9.471375 8.095696 7.873896 36 37 38 39 40 36 H 0.000000 37 H 3.709664 0.000000 38 H 3.331921 1.748876 0.000000 39 H 4.413897 1.747332 1.752485 0.000000 40 H 6.229563 7.994826 6.320438 7.513007 0.000000 41 H 7.142618 8.365784 6.662424 7.524700 1.762894 42 H 6.568598 7.471330 5.724419 6.822593 1.774936 41 42 41 H 0.000000 42 H 1.764194 0.000000 Interatomic angles: C1-C2-N3=121.5093 C2-N3-C4=119.1559 N3-C4-C5=121.4746 C2-C1-C6=121.4751 C1-C6-C7=122.7567 C6-C7-Si8=117.0664 C7-Si8-C9=112.495 C7-Si8-C10=109.8972 C9-Si8-C10=103.3605 C7-Si8-C11=109.4433 C9-Si8-C11=109.5325 C10-Si8-C11=112.0321 C6-C7-Si12=112.6842 Si8-C7-Si12=116.3567 C7-Si12-C13=113.9918 C7-Si12-C14=110.774 C13-Si12-C14=104.3147 C7-Si12-C15=109.6038 C13-Si12-C15=106.2473 C14-Si12-C15=111.7789 C2-N3-C16=121.2317 C4-N3-C16=119.6123 C2-C1-H17=117.3913 C6-C1-H17=121.1336 C1-C2-H18=121.4648 N3-C2-H18=117.025 N3-C4-H19=116.7508 C5-C4-H19=121.7704 C4-C5-H20=117.372 C6-C7-H21=102.9193 Si8-C7-H21=102.6647 Si12-C7-H21=102.2355 Si8-C9-H22=107.6472 Si8-C9-H23=114.5884 H22-C9-H23=105.9972 Si8-C9-H24=113.0471 H22-C9-H24=106.6114 H23-C9-H24=108.4149 Si8-C10-H25=107.9518 Si8-C10-H26=112.1731 H25-C10-H26=106.8277 Si8-C10-H27=114.5866 H25-C10-H27=107.0614 H26-C10-H27=107.8506 Si8-C11-H28=110.5171 Si8-C11-H29=112.0711 H28-C11-H29=107.2854 Si8-C11-H30=111.8062 H28-C11-H30=107.3848 H29-C11-H30=107.5405 Si12-C13-H31=106.7136 Si12-C13-H32=113.5837 H31-C13-H32=106.7671 Si12-C13-H33=113.7593 H31-C13-H33=107.1941 H32-C13-H33=108.3921 Si12-C14-H34=108.4377 Si12-C14-H35=110.3751 H34-C14-H35=106.6922 Si12-C14-H36=116.786 H34-C14-H36=106.7196 H35-C14-H36=107.3385 Si12-C15-H37=108.3654 Si12-C15-H38=115.9452 H37-C15-H38=107.1098 Si12-C15-H39=110.6834 H37-C15-H39=106.8126 H38-C15-H39=107.5069 N3-C16-H40=108.9907 N3-C16-H41=108.7892 H40-C16-H41=109.6443 N3-C16-H42=108.9845 H40-C16-H42=110.6378 H41-C16-H42=109.7605 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.679642 1.236979 -0.215135 2 6 0 -3.040467 1.217667 -0.086975 3 7 0 -3.718966 0.065974 0.003671 4 6 0 -3.044707 -1.096723 -0.038882 5 6 0 -1.687404 -1.128266 -0.159009 6 6 0 -0.931353 0.053094 -0.250332 7 6 0 0.590447 0.035735 -0.488363 8 14 0 1.586449 1.634810 0.018253 9 6 0 0.842241 3.221752 -0.723550 10 6 0 3.316405 1.575670 -0.726583 11 6 0 1.630009 1.777404 1.892428 12 14 0 1.407327 -1.680029 -0.023269 13 6 0 3.287246 -1.659169 -0.032582 14 6 0 0.947910 -3.007606 -1.290861 15 6 0 0.893260 -2.173079 1.724938 16 6 0 -5.207313 0.052229 0.150101 17 1 0 -1.209117 2.186194 -0.286628 18 1 0 -3.610090 2.121136 -0.049089 19 1 0 -3.626337 -1.992716 0.013819 20 1 0 -1.223891 -2.082252 -0.210727 21 1 0 0.667919 0.040960 -1.587015 22 1 0 1.656784 3.923791 -0.884604 23 1 0 0.130246 3.731596 -0.079239 24 1 0 0.374485 3.060297 -1.692741 25 1 0 3.705503 2.591318 -0.751847 26 1 0 3.309357 1.215284 -1.753664 27 1 0 4.025126 0.978325 -0.170743 28 1 0 2.156139 2.680448 2.193940 29 1 0 2.141202 0.936079 2.354483 30 1 0 0.628961 1.826822 2.317644 31 1 0 3.612972 -2.667955 0.218027 32 1 0 3.717609 -0.997475 0.711452 33 1 0 3.716879 -1.414018 -0.998161 34 1 0 1.500877 -3.915164 -1.054739 35 1 0 1.258894 -2.702582 -2.289051 36 1 0 -0.098276 -3.286105 -1.349365 37 1 0 1.456758 -3.059576 2.011016 38 1 0 -0.158079 -2.404566 1.863267 39 1 0 1.152704 -1.392276 2.436258 40 1 0 -5.634929 -0.514591 -0.662609 41 1 0 -5.569015 1.066679 0.113946 42 1 0 -5.462577 -0.392535 1.099718 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5508575 0.3036641 0.2248618 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1415.6648003671 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65451547 A.U. after 11 cycles Convg = 0.8584D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001100148 0.003144196 0.000033683 2 6 -0.000011321 0.001696510 -0.000558926 3 7 0.000427398 -0.000174515 0.000206725 4 6 -0.000170751 -0.000190945 -0.000174008 5 6 0.000209826 -0.001145113 0.001385909 6 6 -0.000888699 -0.002906085 -0.001694333 7 6 0.003660836 -0.005501289 0.002749003 8 14 -0.000376708 0.000086875 -0.000036454 9 6 0.000591525 -0.000049038 0.000893928 10 6 0.000477118 -0.000373243 0.000450310 11 6 0.000487075 0.000082423 0.000023562 12 14 -0.001845424 0.004738226 -0.002341422 13 6 -0.000684771 0.001399831 0.000346624 14 6 -0.000718706 -0.000631546 0.000101138 15 6 0.000833384 -0.000197715 -0.000795795 16 6 -0.000060938 -0.000053891 -0.000036972 17 1 -0.000153973 -0.000594631 -0.000514555 18 1 0.000010525 -0.000598698 0.000028140 19 1 0.000000361 0.000600265 -0.000006509 20 1 0.000241610 0.001182037 0.000456334 21 1 -0.001265185 -0.000197460 -0.000480221 22 1 0.000034100 -0.000026282 -0.000032289 23 1 0.000696133 0.000622786 0.000291792 24 1 -0.000244471 -0.000316095 -0.000515734 25 1 0.000093324 0.000106676 -0.000074000 26 1 0.000013564 0.000014557 -0.000081501 27 1 0.000653518 0.000405455 -0.000173133 28 1 -0.000063868 -0.000029321 0.000032636 29 1 -0.000188203 -0.000009530 -0.000011888 30 1 -0.000053695 0.000057987 -0.000174392 31 1 0.000092154 -0.000455875 -0.000265632 32 1 0.000237558 -0.000014553 -0.000046975 33 1 -0.000647973 -0.000309998 -0.000028281 34 1 -0.000230104 0.000312572 -0.000233971 35 1 0.000014690 -0.000024622 0.000235358 36 1 0.000204898 -0.000659081 0.000249164 37 1 0.000227535 0.000387859 0.000483199 38 1 -0.000439932 -0.000479156 -0.000029482 39 1 -0.000049490 0.000108176 0.000297559 40 1 0.000002694 0.000006939 0.000000356 41 1 -0.000007408 -0.000006677 0.000011286 42 1 -0.000008060 -0.000008010 0.000029766 ------------------------------------------------------------------- Cartesian Forces: Max 0.005501289 RMS 0.001012578 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.001342( 1) 3 N 2 0.001520( 2) 1 0.009818( 42) 4 C 3 -0.000571( 3) 2 0.006410( 43) 1 0.002991( 82) 0 5 C 4 -0.001824( 4) 3 0.002354( 44) 2 -0.000084( 83) 0 6 C 1 0.000959( 5) 2 0.008880( 45) 3 0.005699( 84) 0 7 C 6 -0.000736( 6) 1 -0.007316( 46) 2 0.005589( 85) 0 8 Si 7 -0.001814( 7) 6 0.001510( 47) 1 0.004879( 86) 0 9 C 8 -0.000790( 8) 7 -0.002714( 48) 6 0.002429( 87) 0 10 C 8 -0.000116( 9) 7 -0.003920( 49) 6 -0.002817( 88) 0 11 C 8 0.000082( 10) 7 0.000066( 50) 6 0.000842( 89) 0 12 Si 7 -0.000833( 11) 6 0.010488( 51) 1 -0.009739( 90) 0 13 C 12 0.000044( 12) 7 -0.003749( 52) 6 0.003168( 91) 0 14 C 12 0.000276( 13) 7 -0.003262( 53) 6 0.002054( 92) 0 15 C 12 -0.000019( 14) 7 0.000003( 54) 6 0.002424( 93) 0 16 C 3 0.000005( 15) 2 -0.000221( 55) 1 0.000212( 94) 0 17 H 1 0.000376( 16) 2 0.000772( 56) 3 -0.001058( 95) 0 18 H 2 0.000003( 17) 1 0.000063( 57) 6 0.001031( 96) 0 19 H 4 -0.000016( 18) 3 0.000018( 58) 2 -0.001083( 97) 0 20 H 5 -0.000010( 19) 4 -0.000987( 59) 3 -0.002125( 98) 0 21 H 7 0.000305( 20) 6 0.000839( 60) 1 0.002578( 99) 0 22 H 9 0.000005( 21) 8 -0.000066( 61) 7 0.000084( 100) 0 23 H 9 0.000216( 22) 8 -0.001882( 62) 7 -0.000500( 101) 0 24 H 9 0.000086( 23) 8 0.000282( 63) 7 -0.001196( 102) 0 25 H 10 -0.000056( 24) 8 0.000126( 64) 7 0.000268( 103) 0 26 H 10 -0.000003( 25) 8 0.000166( 65) 7 -0.000043( 104) 0 27 H 10 0.000706( 26) 8 -0.000516( 66) 7 0.000453( 105) 0 28 H 11 0.000027( 27) 8 -0.000072( 67) 7 0.000122( 106) 0 29 H 11 -0.000148( 28) 8 0.000123( 68) 7 0.000192( 107) 0 30 H 11 -0.000145( 29) 8 0.000227( 69) 7 -0.000109( 108) 0 31 H 13 0.000049( 30) 12 0.000453( 70) 7 0.000958( 109) 0 32 H 13 -0.000135( 31) 12 0.000225( 71) 7 0.000318( 110) 0 33 H 13 0.000430( 32) 12 -0.000394( 72) 7 0.001019( 111) 0 34 H 14 -0.000008( 33) 12 -0.000910( 73) 7 -0.000193( 112) 0 35 H 14 -0.000071( 34) 12 0.000212( 74) 7 -0.000389( 113) 0 36 H 14 0.000387( 35) 12 0.001097( 75) 7 0.000585( 114) 0 37 H 15 0.000070( 36) 12 0.001216( 76) 7 -0.000557( 115) 0 38 H 15 -0.000132( 37) 12 -0.001143( 77) 7 -0.000571( 116) 0 39 H 15 0.000054( 38) 12 0.000376( 78) 7 0.000495( 117) 0 40 H 16 -0.000004( 39) 3 0.000004( 79) 2 0.000012( 118) 0 41 H 16 0.000011( 40) 3 0.000017( 80) 2 0.000012( 119) 0 42 H 16 -0.000001( 41) 3 0.000065( 81) 2 0.000006( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.010487736 RMS 0.002429086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 9 out of a maximum of 130 on scan point 7 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 3 4 5 6 7 8 9 Trust test= 9.02D-01 RLast= 1.14D-01 DXMaxT set to 1.41D-01 Maximum step size ( 0.141) exceeded in linear search. -- Step size scaled by 0.693 Quartic linear search produced a step of 1.24498. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.58322 0.00134 -0.00039 0.00000 -0.00039 2.58284 r2 2.53179 0.00152 0.00016 0.00000 0.00016 2.53195 r3 2.54117 -0.00057 -0.00049 0.00000 -0.00049 2.54068 r4 2.57565 -0.00182 0.00023 0.00000 0.00023 2.57588 r5 2.64748 0.00096 0.00061 0.00000 0.00061 2.64809 r6 2.91093 -0.00074 0.00062 0.00000 0.00062 2.91155 r7 3.68653 -0.00181 0.00423 0.00000 0.00423 3.69076 r8 3.59669 -0.00079 -0.00097 0.00000 -0.00097 3.59572 r9 3.56103 -0.00012 0.00048 0.00000 0.00048 3.56151 r10 3.55287 0.00008 0.00002 0.00000 0.00002 3.55289 r11 3.69704 -0.00083 -0.00244 0.00000 -0.00244 3.69460 r12 3.55279 0.00004 -0.00011 0.00000 -0.00011 3.55269 r13 3.57569 0.00028 0.00155 0.00000 0.00155 3.57723 r14 3.56733 -0.00002 -0.00097 0.00000 -0.00097 3.56636 r15 2.82627 0.00000 -0.00004 0.00000 -0.00004 2.82622 r16 2.00660 0.00038 -0.00057 0.00000 -0.00057 2.00603 r17 2.01959 0.00000 -0.00001 0.00000 -0.00001 2.01958 r18 2.02110 -0.00002 0.00003 0.00000 0.00003 2.02113 r19 2.00668 -0.00001 -0.00036 0.00000 -0.00036 2.00632 r20 2.08133 0.00031 -0.00099 0.00000 -0.00099 2.08034 r21 2.05475 0.00000 0.00017 0.00000 0.00017 2.05492 r22 2.05452 0.00022 -0.00064 0.00000 -0.00064 2.05388 r23 2.05641 0.00009 0.00023 0.00000 0.00023 2.05664 r24 2.05588 -0.00006 -0.00012 0.00000 -0.00012 2.05575 r25 2.05696 0.00000 -0.00004 0.00000 -0.00004 2.05692 r26 2.04236 0.00071 -0.00011 0.00000 -0.00011 2.04225 r27 2.05556 0.00003 0.00003 0.00000 0.00003 2.05559 r28 2.05506 -0.00015 -0.00025 0.00000 -0.00025 2.05482 r29 2.05742 -0.00015 -0.00015 0.00000 -0.00015 2.05726 r30 2.05846 0.00005 -0.00002 0.00000 -0.00002 2.05844 r31 2.04984 -0.00013 -0.00051 0.00000 -0.00051 2.04933 r32 2.05018 0.00043 0.00024 0.00000 0.00024 2.05042 r33 2.05728 -0.00001 0.00014 0.00000 0.00014 2.05741 r34 2.05810 -0.00007 0.00000 0.00000 0.00000 2.05809 r35 2.04884 0.00039 -0.00045 0.00000 -0.00045 2.04839 r36 2.05733 0.00007 -0.00019 0.00000 -0.00019 2.05714 r37 2.05106 -0.00013 0.00084 0.00000 0.00084 2.05190 r38 2.05532 0.00005 -0.00035 0.00000 -0.00035 2.05498 r39 2.03936 0.00000 0.00007 0.00000 0.00007 2.03943 r40 2.03639 0.00001 -0.00003 0.00000 -0.00003 2.03636 r41 2.03946 0.00000 -0.00003 0.00000 -0.00003 2.03943 a1 2.12074 0.00982 0.00010 0.00000 0.00010 2.12083 a2 2.07966 0.00641 -0.00033 0.00000 -0.00033 2.07933 a3 2.12013 0.00235 0.00041 0.00000 0.00041 2.12054 a4 2.12014 0.00888 0.00058 0.00000 0.00058 2.12072 a5 2.14251 -0.00732 -0.00287 0.00000 -0.00287 2.13963 a6 2.04319 0.00151 -0.00086 0.00000 -0.00086 2.04234 a7 1.96341 -0.00271 0.00501 0.00000 0.00501 1.96842 a8 1.91807 -0.00392 -0.00224 0.00000 -0.00224 1.91583 a9 1.91015 0.00007 0.00014 0.00000 0.00014 1.91029 a10 1.96671 0.01049 0.00329 0.00000 0.00329 1.97000 a11 1.98953 -0.00375 -0.00168 0.00000 -0.00168 1.98785 a12 1.93337 -0.00326 0.00433 0.00000 0.00433 1.93770 a13 1.91295 0.00000 -0.00425 0.00000 -0.00425 1.90870 a14 2.11589 -0.00022 0.00032 0.00000 0.00032 2.11621 a15 2.04887 0.00077 0.00025 0.00000 0.00025 2.04912 a16 2.11996 0.00006 -0.00004 0.00000 -0.00004 2.11992 a17 2.03769 0.00002 0.00003 0.00000 0.00003 2.03771 a18 2.04853 -0.00099 -0.00105 0.00000 -0.00105 2.04747 a19 1.79628 0.00084 0.00670 0.00000 0.00670 1.80298 a20 1.87880 -0.00007 -0.00309 0.00000 -0.00309 1.87571 a21 1.99995 -0.00188 0.00387 0.00000 0.00387 2.00382 a22 1.97304 0.00028 -0.00093 0.00000 -0.00093 1.97211 a23 1.88411 0.00013 0.00033 0.00000 0.00033 1.88444 a24 1.95779 0.00017 -0.00022 0.00000 -0.00022 1.95757 a25 1.99991 -0.00052 0.00029 0.00000 0.00029 2.00020 a26 1.92889 -0.00007 -0.00134 0.00000 -0.00134 1.92755 a27 1.95601 0.00012 0.00115 0.00000 0.00115 1.95716 a28 1.95139 0.00023 0.00019 0.00000 0.00019 1.95158 a29 1.86250 0.00045 -0.00079 0.00000 -0.00079 1.86171 a30 1.98241 0.00022 0.00191 0.00000 0.00191 1.98432 a31 1.98547 -0.00039 -0.00078 0.00000 -0.00078 1.98469 a32 1.89260 -0.00091 -0.00383 0.00000 -0.00383 1.88877 a33 1.92641 0.00021 -0.00003 0.00000 -0.00003 1.92638 a34 2.03830 0.00110 0.00482 0.00000 0.00482 2.04312 a35 1.89133 0.00122 0.00403 0.00000 0.00403 1.89537 a36 2.02363 -0.00114 -0.00789 0.00000 -0.00789 2.01573 a37 1.93179 0.00038 0.00375 0.00000 0.00375 1.93554 a38 1.90225 0.00000 0.00008 0.00000 0.00008 1.90233 a39 1.89873 0.00002 -0.00003 0.00000 -0.00003 1.89870 a40 1.90214 0.00006 0.00000 0.00000 0.00000 1.90214 d1 -0.00551 0.00299 0.00104 0.00000 0.00104 -0.00447 d2 0.01121 -0.00008 -0.00319 0.00000 -0.00319 0.00802 d3 -0.00608 0.00570 0.00428 0.00000 0.00428 -0.00180 d4 3.06788 0.00559 0.01333 0.00000 0.01333 3.08121 d6 5.38030 0.00243 0.00001 0.00000 0.00001 5.38031 d7 3.38061 -0.00282 -0.00012 0.00000 -0.00012 3.38049 d8 1.22645 0.00084 0.00139 0.00000 0.00139 1.22783 d10 3.30514 0.00317 -0.02292 0.00000 -0.02292 3.28222 d11 1.25828 0.00205 -0.01679 0.00000 -0.01679 1.24149 d12 5.38069 0.00242 -0.01650 0.00000 -0.01650 5.36419 d13 3.13659 0.00021 0.00214 0.00000 0.00214 3.13873 d14 3.13620 -0.00106 0.00036 0.00000 0.00036 3.13656 d15 3.12941 0.00103 0.00391 0.00000 0.00391 3.13332 d16 3.16568 -0.00108 -0.00536 0.00000 -0.00536 3.16033 d17 3.16776 -0.00212 -0.00694 0.00000 -0.00694 3.16082 d18 4.78853 0.00258 0.02390 0.00000 0.02390 4.81243 d19 3.67694 0.00008 -0.05244 0.00000 -0.05244 3.62450 d20 1.62408 -0.00050 -0.05250 0.00000 -0.05250 1.57158 d21 5.72727 -0.00120 -0.05680 0.00000 -0.05680 5.67047 d22 2.78072 0.00027 0.00060 0.00000 0.00060 2.78131 d23 0.73119 -0.00004 0.00046 0.00000 0.00046 0.73165 d24 4.86063 0.00045 0.00050 0.00000 0.00050 4.86113 d25 3.17145 0.00012 0.01329 0.00000 0.01329 3.18474 d26 1.08387 0.00019 0.01368 0.00000 0.01368 1.09756 d27 5.25816 -0.00011 0.01244 0.00000 0.01244 5.27061 d28 3.16300 0.00096 0.03837 0.00000 0.03837 3.20137 d29 1.11450 0.00032 0.03782 0.00000 0.03782 1.15232 d30 5.22242 0.00102 0.03670 0.00000 0.03670 5.25912 d31 3.04182 -0.00019 -0.01569 0.00000 -0.01569 3.02613 d32 1.00784 -0.00039 -0.01312 0.00000 -0.01312 0.99472 d33 5.14549 0.00059 -0.01613 0.00000 -0.01613 5.12937 d34 3.26728 -0.00056 0.01235 0.00000 0.01235 3.27962 d35 1.16563 -0.00057 0.01452 0.00000 0.01452 1.18015 d36 5.30607 0.00050 0.01846 0.00000 0.01846 5.32453 d37 2.13519 0.00001 -0.02505 0.00000 -0.02505 2.11014 d38 6.33247 0.00001 -0.02558 0.00000 -0.02558 6.30689 d39 4.24418 0.00001 -0.02491 0.00000 -0.02491 4.21927 d5 6.73814 0.00488 0.03303 0.00000 0.03303 6.77117 d9 2.87979 -0.00974 0.00000 0.00000 0.00000 2.87979 Item Value Threshold Converged? Maximum Force 0.010488 0.002500 NO RMS Force 0.002270 0.001667 NO Maximum Displacement 0.056801 0.010000 NO RMS Displacement 0.012964 0.006667 NO Predicted change in Energy=-3.095489D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.366779( 1) 3 3 N 2 1.339850( 2) 1 121.515( 42) 4 4 C 3 1.344472( 3) 2 119.137( 43) 1 -0.256( 82) 0 5 5 C 4 1.363095( 4) 3 121.498( 44) 2 0.460( 83) 0 6 6 C 1 1.401309( 5) 2 121.508( 45) 3 -0.103( 84) 0 7 7 C 6 1.540727( 6) 1 122.592( 46) 2 176.540( 85) 0 8 8 Si 7 1.953065( 7) 6 117.017( 47) 1 387.960( 86) 0 9 9 C 8 1.902775( 8) 7 112.782( 48) 6 308.269( 87) 0 10 10 C 8 1.884669( 9) 7 109.769( 49) 6 193.688( 88) 0 11 11 C 8 1.880108( 10) 7 109.452( 50) 6 70.350( 89) 0 12 12 Si 7 1.955098( 11) 6 112.872( 51) 1 165.000( 90) 0 13 13 C 12 1.880001( 12) 7 113.896( 52) 6 188.057( 91) 0 14 14 C 12 1.892991( 13) 7 111.022( 53) 6 71.132( 92) 0 15 15 C 12 1.887235( 14) 7 109.360( 54) 6 307.345( 93) 0 16 16 C 3 1.495573( 15) 2 121.250( 55) 1 179.836( 94) 0 17 17 H 1 1.061544( 16) 2 117.406( 56) 3 179.712( 95) 0 18 18 H 2 1.068714( 17) 1 121.463( 57) 6 179.526( 96) 0 19 19 H 4 1.069538( 18) 3 116.752( 58) 2 181.073( 97) 0 20 20 H 5 1.061698( 19) 4 117.312( 59) 3 181.102( 98) 0 21 21 H 7 1.100867( 20) 6 103.303( 60) 1 275.732( 99) 0 22 22 H 9 1.087417( 21) 8 107.470( 61) 7 207.668(100) 0 23 23 H 9 1.086866( 22) 8 114.810( 62) 7 90.045(101) 0 24 24 H 9 1.088328( 23) 8 112.994( 63) 7 324.894(102) 0 25 25 H 10 1.087858( 24) 8 107.971( 64) 7 159.358(103) 0 26 26 H 10 1.088474( 25) 8 112.160( 65) 7 41.920(104) 0 27 27 H 10 1.080711( 26) 8 114.603( 66) 7 278.522(105) 0 28 28 H 11 1.087770( 27) 8 110.440( 67) 7 182.472(106) 0 29 29 H 11 1.087362( 28) 8 112.137( 68) 7 62.885(107) 0 30 30 H 11 1.088657( 29) 8 111.817( 69) 7 301.983(108) 0 31 31 H 13 1.089278( 30) 12 106.668( 70) 7 183.425(109) 0 32 32 H 13 1.084459( 31) 12 113.693( 71) 7 66.023(110) 0 33 33 H 13 1.085038( 32) 12 113.714( 72) 7 301.326(111) 0 34 34 H 14 1.088736( 33) 12 108.219( 73) 7 173.385(112) 0 35 35 H 14 1.089096( 34) 12 110.373( 74) 7 56.993(113) 0 36 36 H 14 1.083960( 35) 12 117.062( 75) 7 293.891(114) 0 37 37 H 15 1.088589( 36) 12 108.597( 76) 7 187.908(115) 0 38 38 H 15 1.085816( 37) 12 115.493( 77) 7 67.618(116) 0 39 39 H 15 1.087447( 38) 12 110.898( 78) 7 305.073(117) 0 40 40 H 16 1.079219( 39) 3 108.995( 79) 2 120.902(118) 0 41 41 H 16 1.077593( 40) 3 108.787( 80) 2 361.358(119) 0 42 42 H 16 1.079219( 41) 3 108.984( 81) 2 241.746(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.366779 3 7 0 1.142228 0.000000 2.067145 4 6 0 2.314140 -0.005254 1.408207 5 6 0 2.365306 -0.001246 0.046079 6 6 0 1.194705 0.002154 -0.732355 7 6 0 1.225221 -0.076125 -2.270790 8 14 0 -0.320086 0.640304 -3.226415 9 6 0 -1.970314 -0.060655 -2.589267 10 6 0 -0.275174 0.076787 -5.024305 11 6 0 -0.336218 2.514239 -3.075031 12 14 0 2.963414 0.410312 -3.022104 13 6 0 2.968690 0.557444 -4.896331 14 6 0 4.255447 -0.926441 -2.665516 15 6 0 3.489840 2.091024 -2.344063 16 6 0 1.135321 0.003664 3.562698 17 1 0 -0.942395 -0.004743 -0.488615 18 1 0 -0.911572 0.005899 1.924587 19 1 0 3.201751 -0.022944 2.004651 20 1 0 3.325965 -0.023975 -0.405386 21 1 0 1.158856 -1.156630 -2.470819 22 1 0 -2.677180 -0.033380 -3.415143 23 1 0 -2.427670 0.509330 -1.784766 24 1 0 -1.898321 -1.100924 -2.277634 25 1 0 -1.281996 0.160845 -5.427640 26 1 0 0.016542 -0.967484 -5.120100 27 1 0 0.371632 0.661290 -5.663002 28 1 0 -1.215006 2.927407 -3.565202 29 1 0 0.535841 2.970211 -3.537587 30 1 0 -0.362342 2.835952 -2.035323 31 1 0 3.996036 0.768881 -5.190237 32 1 0 2.361693 1.374270 -5.271032 33 1 0 2.670638 -0.352700 -5.406340 34 1 0 5.168087 -0.669062 -3.200483 35 1 0 3.924484 -1.887552 -3.056490 36 1 0 4.534505 -1.078646 -1.629211 37 1 0 4.384584 2.414092 -2.873296 38 1 0 3.719699 2.115790 -1.283145 39 1 0 2.724777 2.841163 -2.529830 40 1 0 1.656458 -0.871844 3.918529 41 1 0 0.113802 -0.018154 3.905084 42 1 0 1.618128 0.902735 3.913813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366779 0.000000 3 N 2.361731 1.339850 0.000000 4 C 2.708933 2.314517 1.344472 0.000000 5 C 2.365755 2.709045 2.362336 1.363095 0.000000 6 C 1.401309 2.415303 2.799993 2.415615 1.405801 7 C 2.581365 3.839123 4.339397 3.837419 2.583269 8 Si 3.304875 4.648642 5.529026 5.369880 4.281603 9 C 3.254246 4.419967 5.601229 5.859984 5.074069 10 C 5.032421 6.397466 7.232122 6.934587 5.717256 11 C 3.986258 5.115087 5.911783 5.785470 4.833965 12 Si 4.252445 5.311541 5.420842 4.496877 3.152912 13 C 5.753079 6.953446 7.220575 6.363353 5.010351 14 C 5.106084 5.935194 5.740079 4.605701 3.432400 15 C 4.695316 5.506515 5.416865 4.456028 3.369710 16 C 3.739222 2.472049 1.495573 2.455916 3.725520 17 H 1.061544 2.081014 3.298119 3.768681 3.350641 18 H 2.129562 1.068714 2.058751 3.266802 3.777139 19 H 3.777614 3.264754 2.060599 1.069538 2.129816 20 H 3.350665 3.768712 3.298893 2.076839 1.061698 21 H 2.964066 4.172278 4.683075 4.207992 3.020796 22 H 4.339540 5.480437 6.681653 6.941093 6.116188 23 H 3.055878 4.010640 5.276440 5.739742 5.156093 24 H 3.162795 4.254104 5.416095 5.703573 4.978699 25 H 5.579307 6.916178 7.878740 7.725839 6.579565 26 H 5.210731 6.558650 7.338916 6.987391 5.756710 27 H 5.713581 7.070589 7.796557 7.363397 6.083362 28 H 4.770390 5.862626 6.771233 6.766843 5.868304 29 H 4.650139 5.758652 6.372039 6.039587 5.001915 30 H 3.509481 4.443896 5.209281 5.205181 4.452189 31 H 6.595305 7.717120 7.836134 6.853286 5.538175 32 H 5.937170 7.178213 7.564692 6.820380 5.492151 33 H 6.040300 7.289160 7.636323 6.832706 5.472259 34 H 6.115542 6.929404 6.663564 5.461289 4.340705 35 H 5.320391 6.207232 6.128249 5.105857 3.951597 36 H 4.937564 5.540863 5.131673 3.912557 2.944963 37 H 5.771329 6.559775 6.383469 5.335845 4.293494 38 H 4.467570 5.033371 4.726982 3.703754 2.843071 39 H 4.679386 5.538969 5.631061 4.876356 3.852767 40 H 4.342676 3.164711 2.110015 2.735916 4.031907 41 H 3.906784 2.540920 2.106184 3.328070 4.467827 42 H 4.330266 3.149707 2.109880 2.754440 4.041637 6 7 8 9 10 6 C 0.000000 7 C 1.540727 0.000000 8 Si 2.986999 1.953065 0.000000 9 C 3.670069 3.211403 1.902775 0.000000 10 C 4.537284 3.139493 1.884669 2.970151 0.000000 11 C 3.760642 3.129678 1.880108 3.088092 3.121629 12 Si 2.921964 1.955098 3.297879 4.975020 3.822107 13 C 4.560051 3.214741 3.689381 5.486196 3.281778 14 C 3.737318 3.171926 4.868757 6.286135 5.205466 15 C 3.496945 3.135347 4.171171 5.873936 5.041446 16 C 4.295464 5.834726 6.972487 6.891718 8.702382 17 H 2.150965 2.807098 2.880781 2.339333 4.585227 18 H 3.390540 4.708907 5.223519 4.636835 6.978333 19 H 3.394122 4.710509 6.340921 6.917786 7.842524 20 H 2.156354 2.809907 4.657592 5.728983 5.857710 21 H 2.089575 1.100867 2.446869 3.317665 3.177743 22 H 4.710638 4.066953 2.458732 1.087417 2.893297 23 H 3.806100 3.731298 2.556837 1.086866 3.913431 24 H 3.629253 3.287366 2.534341 1.088328 3.400854 25 H 5.310832 4.038316 2.449601 2.929028 1.087858 26 H 4.645489 3.220868 2.506860 3.342910 1.088474 27 H 5.042141 3.574843 2.532957 3.931127 1.080711 28 H 4.731684 4.080615 2.479213 3.232871 3.337410 29 H 4.136760 3.370487 2.501580 4.045524 3.352608 30 H 3.486049 3.325056 2.498270 3.358982 4.068735 31 H 5.320530 4.112739 4.743632 6.561289 4.330100 32 H 4.883048 3.520890 3.451247 5.293124 2.949137 33 H 4.914310 3.463727 3.831783 5.436877 3.001370 34 H 4.725458 4.094154 5.642265 7.190307 5.788930 35 H 4.052689 3.344340 4.943208 6.189062 5.036671 36 H 3.623085 3.516821 5.391929 6.653621 5.999558 37 H 4.536122 4.067649 5.040330 6.825669 5.639431 38 H 3.338625 3.464441 4.719451 6.230498 5.840618 39 H 3.692156 3.290341 3.821021 5.519779 4.781620 40 H 4.754767 6.255142 7.565946 7.494191 9.198118 41 H 4.761786 6.275351 7.174964 6.820699 8.938361 42 H 4.751548 6.273903 7.403269 7.489665 9.173698 11 12 13 14 15 11 C 0.000000 12 Si 3.913678 0.000000 13 C 4.250717 1.880001 0.000000 14 C 5.752336 1.892991 2.972237 0.000000 15 C 3.918181 1.887235 3.022835 3.129630 0.000000 16 C 7.247610 6.845940 8.673124 7.027868 6.692582 17 H 3.660910 4.673989 5.919510 5.710165 5.242102 18 H 5.623076 6.296731 7.866738 6.973980 6.476230 19 H 6.690119 5.051017 6.929265 4.872068 4.843880 20 H 5.194335 2.677174 4.542497 2.605105 2.873769 21 H 4.009439 2.452682 3.478025 3.111232 3.999601 22 H 3.476513 5.671652 5.866757 7.029994 6.610026 23 H 3.171532 5.532141 6.229354 6.892112 6.150731 24 H 4.018135 5.145341 5.770230 6.168448 6.263004 25 H 3.459441 4.885933 4.302083 6.282897 6.000371 26 H 4.053288 3.870912 3.330264 4.898467 5.396725 27 H 3.260685 3.708729 2.709849 5.156533 4.773124 28 H 1.087770 4.908148 4.989182 6.751847 4.932169 29 H 1.087362 3.565377 3.685971 5.457093 3.305083 30 H 1.088657 4.232980 4.946993 5.989718 3.935676 31 H 5.127260 2.428103 1.089278 3.052151 3.178836 32 H 3.660693 2.519715 1.084459 3.958319 3.217701 33 H 4.763982 2.520415 1.085038 3.217594 4.002551 34 H 6.359757 2.461189 3.036044 1.088736 3.341862 35 H 6.126148 2.490987 3.205708 1.089096 4.065161 36 H 6.222793 2.573999 3.975253 1.083960 3.413084 37 H 4.726171 2.461098 3.089428 3.349479 1.088589 38 H 4.451975 2.550412 4.005942 3.384250 1.085816 39 H 3.126310 2.491650 3.297756 4.068932 1.087447 40 H 8.021608 7.178052 9.025883 7.078656 7.166584 41 H 7.438920 7.502653 9.270739 7.819911 7.409326 42 H 7.433731 7.082317 8.919747 7.320445 6.639003 16 17 18 19 20 16 C 0.000000 17 H 4.553033 0.000000 18 H 2.621676 2.413423 0.000000 19 H 2.588118 4.836389 4.114204 0.000000 20 H 4.532701 4.269215 4.835948 2.413236 0.000000 21 H 6.144116 3.109861 4.995773 5.048613 3.200825 22 H 7.951528 3.402185 5.624201 7.996006 6.715391 23 H 6.445617 2.037233 4.038725 6.806863 5.940658 24 H 6.673273 2.305644 4.456164 6.746165 5.653167 25 H 9.310978 4.953455 7.363183 8.681977 6.818394 26 H 8.808278 4.826705 7.171924 7.861284 5.837038 27 H 9.280584 5.380013 7.723190 8.201869 6.069613 28 H 8.054767 4.258780 6.226160 7.696465 6.270208 29 H 7.718408 4.509075 6.381026 6.839770 5.153700 30 H 6.450015 3.286079 4.898137 6.098971 4.943631 31 H 9.240299 6.862350 8.676836 7.281778 4.896163 32 H 9.023156 5.974126 8.022696 7.456103 5.153584 33 H 9.106472 6.112209 8.167210 7.437312 5.054410 34 H 7.902935 6.718150 7.980236 5.601550 3.409123 35 H 7.427636 5.815966 7.196091 5.441898 3.295375 36 H 6.299346 5.696548 6.592835 4.011943 2.017584 37 H 7.601966 6.317766 7.541110 5.579660 3.627041 38 H 5.884070 5.182958 6.015800 3.956267 2.346078 39 H 6.906278 5.070887 6.411208 5.384434 3.617141 40 H 1.079219 5.189299 3.367643 2.602209 4.711939 41 H 1.077593 4.518886 2.230322 3.625894 5.375703 42 H 1.079219 5.173120 3.340766 2.647574 4.736136 21 22 23 24 25 21 H 0.000000 22 H 4.107142 0.000000 23 H 4.013634 1.736352 0.000000 24 H 3.063782 1.743616 1.765232 0.000000 25 H 4.054170 2.456502 3.834650 3.448833 0.000000 26 H 2.891253 3.321982 4.390854 3.429886 1.747544 27 H 3.756939 3.851063 4.785383 4.440585 1.743653 28 H 4.848944 3.305561 3.238457 4.283947 3.335720 29 H 4.307779 4.400006 4.232105 4.907826 3.843094 30 H 4.294696 3.936425 3.121142 4.232840 4.416987 31 H 4.376348 6.951719 7.275204 6.835413 5.318242 32 H 3.961498 5.551220 5.986666 5.764958 3.843618 33 H 3.398393 5.715417 6.312815 5.587846 3.985913 34 H 4.104152 7.873905 7.815906 7.139487 6.874049 35 H 2.919923 6.866481 6.907400 5.927095 6.076654 36 H 3.479855 7.502702 7.142670 6.465462 7.056634 37 H 4.828805 7.493479 7.156802 7.223921 6.611499 38 H 4.321714 7.077034 6.373577 6.549687 6.783480 39 H 4.293943 6.182873 5.704409 6.080846 5.624557 40 H 6.415020 8.559567 7.149498 7.147123 9.851489 41 H 6.560519 7.834254 6.253936 6.591436 9.438222 42 H 6.724243 8.546320 6.999790 7.396897 9.809377 26 27 28 29 30 26 H 0.000000 27 H 1.753208 0.000000 28 H 4.370881 3.471811 0.000000 29 H 4.275448 3.142526 1.751588 0.000000 30 H 4.911774 4.292776 1.753833 1.755436 0.000000 31 H 4.342380 3.656691 5.869832 4.421544 5.763829 32 H 3.317578 2.149959 4.256156 2.980871 4.475120 33 H 2.739365 2.525763 5.408061 4.369363 5.543485 34 H 5.505670 5.553361 7.335631 5.900478 6.650441 35 H 4.514092 5.090507 7.060947 5.942408 6.459965 36 H 5.710573 6.052137 7.270034 6.002037 6.282365 37 H 5.963470 5.192163 5.665477 3.945043 4.838747 38 H 6.159722 5.701603 5.497073 3.993682 4.212774 39 H 5.343204 4.483961 4.074472 2.413227 3.126479 40 H 9.186690 9.788105 8.870504 8.462318 7.298744 41 H 9.075496 9.595644 8.139240 8.031301 6.607653 42 H 9.363460 9.660613 8.249946 7.808275 6.561388 31 32 33 34 35 31 H 0.000000 32 H 1.744735 0.000000 33 H 1.749665 1.759597 0.000000 34 H 2.720387 4.042057 3.347110 0.000000 35 H 3.408025 4.240990 3.074036 1.746998 0.000000 36 H 4.047741 4.899058 4.274073 1.743009 1.750309 37 H 2.868083 3.304913 4.124204 3.197931 4.330057 38 H 4.141967 4.277532 4.918812 3.678235 4.383313 39 H 3.603917 3.130143 4.298605 4.329113 4.906875 40 H 9.546477 9.486328 9.394214 7.940591 7.404491 41 H 9.920486 9.549501 9.661882 8.744059 8.153494 42 H 9.410425 9.226951 9.463042 8.104688 7.854305 36 37 38 39 40 36 H 0.000000 37 H 3.710719 0.000000 38 H 3.314828 1.749182 0.000000 39 H 4.410344 1.747947 1.752216 0.000000 40 H 6.253266 8.023025 6.343526 7.517251 0.000000 41 H 7.162100 8.372684 6.668878 7.510060 1.763167 42 H 6.569341 7.483471 5.735545 6.819290 1.775000 41 42 41 H 0.000000 42 H 1.763834 0.000000 Interatomic angles: C1-C2-N3=121.5149 C2-N3-C4=119.1369 N3-C4-C5=121.498 C2-C1-C6=121.5083 C1-C6-C7=122.5919 C6-C7-Si8=117.0172 C7-Si8-C9=112.7823 C7-Si8-C10=109.7691 C9-Si8-C10=103.2943 C7-Si8-C11=109.4516 C9-Si8-C11=109.4373 C10-Si8-C11=112.0265 C6-C7-Si12=112.8724 Si8-C7-Si12=115.0966 C7-Si12-C13=113.8956 C7-Si12-C14=111.0221 C13-Si12-C14=103.954 C7-Si12-C15=109.3603 C13-Si12-C15=106.7199 C14-Si12-C15=111.7661 C2-N3-C16=121.2502 C4-N3-C16=119.6129 C2-C1-H17=117.4057 C6-C1-H17=121.0858 C1-C2-H18=121.4627 N3-C2-H18=117.0214 N3-C4-H19=116.7522 C5-C4-H19=121.7468 C4-C5-H20=117.3115 C6-C7-H21=103.3032 Si8-C7-H21=102.9109 Si12-C7-H21=103.1778 Si8-C9-H22=107.4702 Si8-C9-H23=114.8103 H22-C9-H23=105.9905 Si8-C9-H24=112.9938 H22-C9-H24=106.5257 H23-C9-H24=108.4911 Si8-C10-H25=107.9707 Si8-C10-H26=112.1604 H25-C10-H26=106.8305 Si8-C10-H27=114.6032 H25-C10-H27=107.0381 H26-C10-H27=107.8468 Si8-C11-H28=110.4403 Si8-C11-H29=112.1373 H28-C11-H29=107.2744 Si8-C11-H30=111.8173 H28-C11-H30=107.3812 H29-C11-H30=107.5532 Si12-C13-H31=106.6681 Si12-C13-H32=113.6929 H31-C13-H32=106.7663 Si12-C13-H33=113.7143 H31-C13-H33=107.1618 H32-C13-H33=108.3997 Si12-C14-H34=108.2186 Si12-C14-H35=110.3734 H34-C14-H35=106.6762 Si12-C14-H36=117.0624 H34-C14-H36=106.6876 H35-C14-H36=107.3091 Si12-C15-H37=108.5965 Si12-C15-H38=115.493 H37-C15-H38=107.1126 Si12-C15-H39=110.8982 H37-C15-H39=106.8872 H38-C15-H39=107.4643 N3-C16-H40=108.9952 N3-C16-H41=108.7874 H40-C16-H41=109.6681 N3-C16-H42=108.9845 H40-C16-H42=110.6422 H41-C16-H42=109.7297 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.688905 1.229854 -0.263350 2 6 0 -3.048203 1.210456 -0.121863 3 7 0 -3.722808 0.059788 0.004904 4 6 0 -3.045519 -1.101491 -0.012852 5 6 0 -1.689452 -1.133060 -0.147444 6 6 0 -0.937403 0.047219 -0.280263 7 6 0 0.585157 0.034723 -0.515839 8 14 0 1.579469 1.626838 0.023588 9 6 0 0.842134 3.231342 -0.685254 10 6 0 3.310502 1.579757 -0.720243 11 6 0 1.621072 1.733065 1.900232 12 14 0 1.415688 -1.666572 -0.027762 13 6 0 3.294869 -1.637997 -0.075354 14 6 0 0.948561 -3.027786 -1.257520 15 6 0 0.924088 -2.119178 1.737211 16 6 0 -5.209931 0.045640 0.163032 17 1 0 -1.221543 2.177712 -0.363415 18 1 0 -3.619852 2.113204 -0.101567 19 1 0 -3.623475 -1.997272 0.073485 20 1 0 -1.224351 -2.087169 -0.171121 21 1 0 0.671841 0.050640 -1.613172 22 1 0 1.652722 3.950344 -0.777232 23 1 0 0.091800 3.704743 -0.057427 24 1 0 0.426746 3.103802 -1.683073 25 1 0 3.700935 2.595119 -0.726318 26 1 0 3.304118 1.238367 -1.753776 27 1 0 4.018153 0.971644 -0.174932 28 1 0 2.134125 2.637998 2.218220 29 1 0 2.144669 0.891167 2.346784 30 1 0 0.619596 1.760239 2.326239 31 1 0 3.628605 -2.649412 0.153091 32 1 0 3.739761 -0.986262 0.668530 33 1 0 3.702886 -1.377910 -1.046530 34 1 0 1.524554 -3.918962 -1.013835 35 1 0 1.232327 -2.739030 -2.268573 36 1 0 -0.092348 -3.328679 -1.288199 37 1 0 1.500782 -2.989329 2.045900 38 1 0 -0.124068 -2.362573 1.882561 39 1 0 1.171196 -1.315550 2.426892 40 1 0 -5.643731 -0.522969 -0.645184 41 1 0 -5.572294 1.059884 0.128269 42 1 0 -5.457514 -0.397249 1.115537 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5546123 0.3031951 0.2252022 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1416.6416719005 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65480905 A.U. after 12 cycles Convg = 0.3555D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000776056 0.001489748 -0.000066988 2 6 -0.000091157 0.001532186 -0.000395507 3 7 0.000404522 -0.000160516 0.000126512 4 6 -0.000115336 -0.000267494 -0.000135662 5 6 0.000061953 -0.000987309 0.000816947 6 6 -0.001059795 -0.000454163 -0.001514110 7 6 0.003018085 -0.004490334 0.002432495 8 14 -0.000715306 -0.000554374 0.000428242 9 6 0.000598292 0.000055103 0.000780657 10 6 0.000168914 -0.000337971 0.000408578 11 6 0.000390987 0.000147841 -0.000133943 12 14 -0.001137120 0.003121685 -0.001716750 13 6 -0.000292345 0.001577126 0.000227227 14 6 -0.000713540 -0.000507278 -0.000080866 15 6 0.000925072 -0.000111756 -0.000435413 16 6 -0.000077205 -0.000019871 -0.000018354 17 1 -0.000288013 -0.000712383 -0.000652872 18 1 0.000008909 -0.000535048 0.000038730 19 1 -0.000006481 0.000512862 -0.000015753 20 1 0.000429116 0.000719877 0.000078109 21 1 -0.000861985 0.000040715 -0.000548147 22 1 -0.000027716 0.000038577 -0.000125494 23 1 0.000607415 0.000636940 0.000203206 24 1 -0.000067328 -0.000199011 -0.000352547 25 1 -0.000015961 0.000037280 -0.000015154 26 1 0.000016492 0.000036822 -0.000074616 27 1 0.000305870 0.000234073 -0.000071287 28 1 -0.000062487 -0.000055637 0.000031622 29 1 -0.000453350 -0.000035093 -0.000036834 30 1 -0.000077250 0.000036331 -0.000127471 31 1 0.000073720 -0.000369841 -0.000213215 32 1 0.000336614 -0.000016223 -0.000013737 33 1 -0.000539080 -0.000193900 0.000030801 34 1 -0.000154523 0.000181315 -0.000130495 35 1 -0.000032689 0.000006281 0.000169612 36 1 0.000000470 -0.000397489 0.000586391 37 1 0.000239641 0.000287815 0.000420986 38 1 -0.000315135 -0.000250261 -0.000233626 39 1 0.000315259 -0.000027366 0.000301786 40 1 0.000003550 0.000012593 -0.000009157 41 1 -0.000018403 -0.000007331 0.000011632 42 1 -0.000006621 -0.000014520 0.000024466 ------------------------------------------------------------------- Cartesian Forces: Max 0.004490334 RMS 0.000764880 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000522( 1) 3 N 2 0.001035( 2) 1 0.005233( 42) 4 C 3 -0.000043( 3) 2 0.003956( 43) 1 0.000521( 82) 0 5 C 4 -0.000877( 4) 3 0.001855( 44) 2 -0.000689( 83) 0 6 C 1 0.000296( 5) 2 0.004518( 45) 3 0.002950( 84) 0 7 C 6 -0.001623( 6) 1 -0.005477( 46) 2 0.004055( 85) 0 8 Si 7 -0.000962( 7) 6 -0.002984( 47) 1 0.000741( 86) 0 9 C 8 -0.000990( 8) 7 -0.001930( 48) 6 0.003159( 87) 0 10 C 8 -0.000216( 9) 7 -0.001640( 49) 6 -0.000924( 88) 0 11 C 8 0.000073( 10) 7 0.001665( 50) 6 0.000480( 89) 0 12 Si 7 0.000089( 11) 6 0.003398( 51) 1 -0.002367( 90) 0 13 C 12 0.000046( 12) 7 -0.001223( 52) 6 0.003926( 91) 0 14 C 12 -0.000005( 13) 7 -0.004251( 53) 6 0.000657( 92) 0 15 C 12 0.000254( 14) 7 0.002358( 54) 6 0.003153( 93) 0 16 C 3 0.000009( 15) 2 -0.000283( 55) 1 0.000139( 94) 0 17 H 1 0.000559( 16) 2 0.000893( 56) 3 -0.001266( 95) 0 18 H 2 0.000010( 17) 1 0.000080( 57) 6 0.000922( 96) 0 19 H 4 -0.000023( 18) 3 0.000023( 58) 2 -0.000925( 97) 0 20 H 5 0.000340( 19) 4 -0.000487( 59) 3 -0.001303( 98) 0 21 H 7 0.000112( 20) 6 0.001074( 60) 1 0.001772( 99) 0 22 H 9 0.000114( 21) 8 -0.000143( 61) 7 -0.000018( 100) 0 23 H 9 0.000229( 22) 8 -0.001786( 62) 7 -0.000158( 101) 0 24 H 9 0.000085( 23) 8 -0.000044( 63) 7 -0.000759( 102) 0 25 H 10 0.000023( 24) 8 -0.000009( 64) 7 0.000071( 103) 0 26 H 10 -0.000024( 25) 8 0.000155( 65) 7 -0.000058( 104) 0 27 H 10 0.000352( 26) 8 -0.000317( 66) 7 0.000139( 105) 0 28 H 11 0.000015( 27) 8 -0.000126( 67) 7 0.000122( 106) 0 29 H 11 -0.000363( 28) 8 0.000228( 68) 7 0.000483( 107) 0 30 H 11 -0.000109( 29) 8 0.000149( 69) 7 -0.000153( 108) 0 31 H 13 0.000055( 30) 12 0.000361( 70) 7 0.000774( 109) 0 32 H 13 -0.000196( 31) 12 0.000206( 71) 7 0.000479( 110) 0 33 H 13 0.000296( 32) 12 -0.000373( 72) 7 0.000857( 111) 0 34 H 14 -0.000023( 33) 12 -0.000544( 73) 7 -0.000114( 112) 0 35 H 14 -0.000056( 34) 12 0.000055( 74) 7 -0.000311( 113) 0 36 H 14 0.000617( 35) 12 0.000255( 75) 7 0.000594( 114) 0 37 H 15 0.000078( 36) 12 0.000976( 76) 7 -0.000573( 115) 0 38 H 15 -0.000301( 37) 12 -0.000603( 77) 7 -0.000369( 116) 0 39 H 15 -0.000292( 38) 12 0.000608( 78) 7 0.000260( 117) 0 40 H 16 -0.000012( 39) 3 -0.000012( 79) 2 0.000018( 118) 0 41 H 16 0.000021( 40) 3 0.000010( 80) 2 0.000013( 119) 0 42 H 16 -0.000007( 41) 3 0.000058( 81) 2 -0.000002( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.005476926 RMS 0.001439275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 10 out of a maximum of 130 on scan point 7 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 3 4 5 6 7 9 10 Eigenvalues --- -0.00028 0.00126 0.00213 0.00238 0.00415 Eigenvalues --- 0.00481 0.00602 0.02044 0.03559 0.03905 Eigenvalues --- 0.04183 0.05538 0.07485 0.07629 0.07768 Eigenvalues --- 0.07819 0.07863 0.08044 0.08117 0.08185 Eigenvalues --- 0.08282 0.08568 0.08694 0.09142 0.09418 Eigenvalues --- 0.09628 0.10418 0.12234 0.12923 0.15746 Eigenvalues --- 0.16764 0.17303 0.17778 0.18322 0.18491 Eigenvalues --- 0.18628 0.19108 0.19548 0.19838 0.20016 Eigenvalues --- 0.20420 0.20537 0.21029 0.21777 0.22206 Eigenvalues --- 0.23050 0.24290 0.24727 0.26120 0.28277 Eigenvalues --- 0.29928 0.30107 0.30185 0.30591 0.31108 Eigenvalues --- 0.31350 0.31471 0.31723 0.32243 0.32448 Eigenvalues --- 0.32508 0.32788 0.33035 0.33526 0.33691 Eigenvalues --- 0.33755 0.34101 0.34119 0.34368 0.35025 Eigenvalues --- 0.35113 0.35238 0.36053 0.36405 0.37409 Eigenvalues --- 0.37641 0.38312 0.38332 0.38353 0.38402 Eigenvalues --- 0.38437 0.38493 0.38516 0.38539 0.38574 Eigenvalues --- 0.38614 0.38754 0.38905 0.39167 0.39261 Eigenvalues --- 0.39302 0.39510 0.39735 0.39828 0.40285 Eigenvalues --- 0.40708 0.40926 0.41157 0.41249 0.41318 Eigenvalues --- 0.41621 0.43796 0.44604 0.45787 0.47261 Eigenvalues --- 0.48071 0.49064 0.49494 0.51831 0.56217 Eigenvalues --- 0.57900 0.59878 0.61785 0.73932 0.81599 Eigenvalues --- 0.89133 2.11740 3.46753 24.160051000.00000 RFO step: Lambda=-1.29927191D-03. Quartic linear search produced a step of 0.40565. Maximum step size ( 0.141) exceeded in Quadratic search. -- Step size scaled by 0.269 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.58284 0.00052 -0.00016 -0.00011 -0.00027 2.58257 r2 2.53195 0.00103 0.00006 0.00020 0.00026 2.53221 r3 2.54068 -0.00004 -0.00020 0.00014 -0.00006 2.54063 r4 2.57588 -0.00088 0.00009 -0.00011 -0.00002 2.57586 r5 2.64809 0.00030 0.00025 -0.00010 0.00015 2.64824 r6 2.91155 -0.00162 0.00025 -0.00231 -0.00205 2.90950 r7 3.69076 -0.00096 0.00172 0.00153 0.00324 3.69400 r8 3.59572 -0.00099 -0.00039 -0.00168 -0.00207 3.59365 r9 3.56151 -0.00022 0.00019 -0.00049 -0.00030 3.56121 r10 3.55289 0.00007 0.00001 0.00030 0.00031 3.55320 r11 3.69460 0.00009 -0.00099 0.00164 0.00065 3.69525 r12 3.55269 0.00005 -0.00004 -0.00020 -0.00025 3.55244 r13 3.57723 -0.00001 0.00063 -0.00016 0.00047 3.57770 r14 3.56636 0.00025 -0.00039 0.00036 -0.00003 3.56633 r15 2.82622 0.00001 -0.00002 0.00001 -0.00001 2.82622 r16 2.00603 0.00056 -0.00023 0.00003 -0.00020 2.00583 r17 2.01958 0.00001 0.00000 -0.00003 -0.00003 2.01955 r18 2.02113 -0.00002 0.00001 0.00003 0.00004 2.02118 r19 2.00632 0.00034 -0.00015 0.00058 0.00044 2.00676 r20 2.08034 0.00011 -0.00040 -0.00052 -0.00093 2.07941 r21 2.05492 0.00011 0.00007 0.00038 0.00045 2.05537 r22 2.05388 0.00023 -0.00026 -0.00047 -0.00074 2.05314 r23 2.05664 0.00008 0.00009 0.00011 0.00020 2.05684 r24 2.05575 0.00002 -0.00005 0.00002 -0.00003 2.05572 r25 2.05692 -0.00002 -0.00002 -0.00024 -0.00025 2.05667 r26 2.04225 0.00035 -0.00005 0.00052 0.00048 2.04273 r27 2.05559 0.00002 0.00001 0.00018 0.00020 2.05578 r28 2.05482 -0.00036 -0.00010 -0.00047 -0.00057 2.05425 r29 2.05726 -0.00011 -0.00006 -0.00019 -0.00025 2.05701 r30 2.05844 0.00006 -0.00001 -0.00007 -0.00008 2.05836 r31 2.04933 -0.00020 -0.00021 0.00020 -0.00001 2.04932 r32 2.05042 0.00030 0.00010 -0.00015 -0.00005 2.05037 r33 2.05741 -0.00002 0.00006 -0.00028 -0.00023 2.05718 r34 2.05809 -0.00006 0.00000 -0.00003 -0.00004 2.05806 r35 2.04839 0.00062 -0.00018 0.00095 0.00077 2.04916 r36 2.05714 0.00008 -0.00008 0.00012 0.00004 2.05717 r37 2.05190 -0.00030 0.00034 -0.00044 -0.00010 2.05179 r38 2.05498 -0.00029 -0.00014 -0.00038 -0.00052 2.05446 r39 2.03943 -0.00001 0.00003 0.00015 0.00018 2.03961 r40 2.03636 0.00002 -0.00001 -0.00003 -0.00005 2.03631 r41 2.03943 -0.00001 -0.00001 -0.00012 -0.00013 2.03929 a1 2.12083 0.00523 0.00004 -0.00008 -0.00004 2.12079 a2 2.07933 0.00396 -0.00013 0.00022 0.00008 2.07941 a3 2.12054 0.00185 0.00017 0.00005 0.00021 2.12075 a4 2.12072 0.00452 0.00024 -0.00029 -0.00005 2.12067 a5 2.13963 -0.00548 -0.00117 -0.00096 -0.00212 2.13751 a6 2.04234 -0.00298 -0.00035 -0.00421 -0.00456 2.03778 a7 1.96842 -0.00193 0.00203 0.00136 0.00340 1.97182 a8 1.91583 -0.00164 -0.00091 0.00067 -0.00023 1.91560 a9 1.91029 0.00166 0.00006 0.00287 0.00293 1.91322 a10 1.97000 0.00340 0.00133 0.00058 0.00191 1.97191 a11 1.98785 -0.00122 -0.00068 -0.00022 -0.00091 1.98695 a12 1.93770 -0.00425 0.00176 -0.01004 -0.00829 1.92942 a13 1.90870 0.00236 -0.00172 0.00785 0.00612 1.91482 a14 2.11621 -0.00028 0.00013 0.00026 0.00039 2.11661 a15 2.04912 0.00089 0.00010 0.00084 0.00095 2.05006 a16 2.11992 0.00008 -0.00001 0.00017 0.00016 2.12008 a17 2.03771 0.00002 0.00001 -0.00016 -0.00015 2.03756 a18 2.04747 -0.00049 -0.00043 0.00048 0.00005 2.04753 a19 1.80298 0.00107 0.00272 0.00304 0.00576 1.80874 a20 1.87571 -0.00014 -0.00125 -0.00224 -0.00350 1.87221 a21 2.00382 -0.00179 0.00157 0.00138 0.00295 2.00677 a22 1.97211 -0.00004 -0.00038 -0.00005 -0.00043 1.97169 a23 1.88444 -0.00001 0.00013 0.00041 0.00055 1.88499 a24 1.95757 0.00015 -0.00009 0.00204 0.00195 1.95952 a25 2.00020 -0.00032 0.00012 -0.00280 -0.00268 1.99753 a26 1.92755 -0.00013 -0.00054 -0.00260 -0.00314 1.92440 a27 1.95716 0.00023 0.00047 0.00096 0.00143 1.95859 a28 1.95158 0.00015 0.00008 0.00194 0.00202 1.95360 a29 1.86171 0.00036 -0.00032 0.00152 0.00120 1.86291 a30 1.98432 0.00021 0.00077 -0.00216 -0.00139 1.98293 a31 1.98469 -0.00037 -0.00032 0.00072 0.00040 1.98509 a32 1.88877 -0.00054 -0.00155 0.00328 0.00173 1.89050 a33 1.92638 0.00005 -0.00001 -0.00032 -0.00033 1.92605 a34 2.04312 0.00026 0.00196 -0.00402 -0.00207 2.04106 a35 1.89537 0.00098 0.00164 -0.00085 0.00078 1.89615 a36 2.01573 -0.00060 -0.00320 -0.00031 -0.00351 2.01222 a37 1.93554 0.00061 0.00152 0.00232 0.00384 1.93938 a38 1.90233 -0.00001 0.00003 0.00020 0.00024 1.90256 a39 1.89870 0.00001 -0.00001 -0.00006 -0.00007 1.89862 a40 1.90214 0.00006 0.00000 -0.00008 -0.00008 1.90205 d1 -0.00447 0.00052 0.00042 -0.00158 -0.00116 -0.00563 d2 0.00802 -0.00069 -0.00129 0.00132 0.00003 0.00805 d3 -0.00180 0.00295 0.00174 -0.00246 -0.00073 -0.00253 d4 3.08121 0.00405 0.00541 0.00407 0.00948 3.09069 d6 5.38031 0.00316 0.00000 0.00418 0.00418 5.38450 d7 3.38049 -0.00092 -0.00005 0.00168 0.00163 3.38212 d8 1.22783 0.00048 0.00056 0.00145 0.00201 1.22984 d10 3.28222 0.00393 -0.00930 0.01133 0.00203 3.28425 d11 1.24149 0.00066 -0.00681 0.01020 0.00339 1.24488 d12 5.36419 0.00315 -0.00669 0.01520 0.00850 5.37269 d13 3.13873 0.00014 0.00087 0.00408 0.00495 3.14368 d14 3.13656 -0.00127 0.00015 -0.00224 -0.00209 3.13447 d15 3.13332 0.00092 0.00159 0.00092 0.00251 3.13582 d16 3.16033 -0.00092 -0.00217 -0.00093 -0.00310 3.15722 d17 3.16082 -0.00130 -0.00281 -0.00053 -0.00335 3.15748 d18 4.81243 0.00177 0.00970 0.00366 0.01335 4.82579 d19 3.62450 -0.00002 -0.02127 -0.03056 -0.05184 3.57266 d20 1.57158 -0.00016 -0.02130 -0.02914 -0.05043 1.52115 d21 5.67047 -0.00076 -0.02304 -0.03143 -0.05447 5.61600 d22 2.78131 0.00007 0.00024 -0.01401 -0.01377 2.76754 d23 0.73165 -0.00006 0.00018 -0.01565 -0.01547 0.71618 d24 4.86113 0.00014 0.00020 -0.01555 -0.01535 4.84577 d25 3.18474 0.00012 0.00539 0.02974 0.03513 3.21987 d26 1.09756 0.00048 0.00555 0.03170 0.03725 1.13481 d27 5.27061 -0.00015 0.00505 0.02898 0.03402 5.30463 d28 3.20137 0.00077 0.01556 0.03603 0.05160 3.25297 d29 1.15232 0.00048 0.01534 0.03607 0.05141 1.20374 d30 5.25912 0.00086 0.01489 0.03710 0.05199 5.31111 d31 3.02613 -0.00011 -0.00636 -0.00461 -0.01097 3.01516 d32 0.99472 -0.00031 -0.00532 -0.00767 -0.01299 0.98173 d33 5.12937 0.00059 -0.00654 -0.00451 -0.01105 5.11831 d34 3.27962 -0.00057 0.00501 -0.00028 0.00473 3.28435 d35 1.18015 -0.00037 0.00589 0.00095 0.00684 1.18700 d36 5.32453 0.00026 0.00749 0.00018 0.00767 5.33220 d37 2.11014 0.00002 -0.01016 -0.05465 -0.06481 2.04534 d38 6.30689 0.00001 -0.01038 -0.05591 -0.06628 6.24061 d39 4.21927 0.00000 -0.01010 -0.05436 -0.06447 4.15480 d5 6.77117 0.00074 0.01340 0.00033 0.01373 6.78490 d9 2.87979 -0.00237 0.00000 0.00000 0.00000 2.87979 Item Value Threshold Converged? Maximum Force 0.005477 0.002500 NO RMS Force 0.001429 0.001667 YES Maximum Displacement 0.066284 0.010000 NO RMS Displacement 0.017046 0.006667 NO Predicted change in Energy=-3.413518D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.366637( 1) 3 3 N 2 1.339990( 2) 1 121.512( 42) 4 4 C 3 1.344442( 3) 2 119.142( 43) 1 -0.323( 82) 0 5 5 C 4 1.363086( 4) 3 121.510( 44) 2 0.461( 83) 0 6 6 C 1 1.401389( 5) 2 121.505( 45) 3 -0.145( 84) 0 7 7 C 6 1.539640( 6) 1 122.470( 46) 2 177.084( 85) 0 8 8 Si 7 1.954782( 7) 6 116.756( 47) 1 388.746( 86) 0 9 9 C 8 1.901678( 8) 7 112.977( 48) 6 308.509( 87) 0 10 10 C 8 1.884512( 9) 7 109.756( 49) 6 193.781( 88) 0 11 11 C 8 1.880273( 10) 7 109.620( 50) 6 70.465( 89) 0 12 12 Si 7 1.955443( 11) 6 112.982( 51) 1 165.000( 90) 0 13 13 C 12 1.879871( 12) 7 113.844( 52) 6 188.173( 91) 0 14 14 C 12 1.893238( 13) 7 110.547( 53) 6 71.326( 92) 0 15 15 C 12 1.887219( 14) 7 109.711( 54) 6 307.832( 93) 0 16 16 C 3 1.495570( 15) 2 121.273( 55) 1 180.119( 94) 0 17 17 H 1 1.061437( 16) 2 117.460( 56) 3 179.592( 95) 0 18 18 H 2 1.068698( 17) 1 121.472( 57) 6 179.669( 96) 0 19 19 H 4 1.069562( 18) 3 116.744( 58) 2 180.896( 97) 0 20 20 H 5 1.061929( 19) 4 117.315( 59) 3 180.910( 98) 0 21 21 H 7 1.100376( 20) 6 103.633( 60) 1 276.497( 99) 0 22 22 H 9 1.087655( 21) 8 107.270( 61) 7 204.698(100) 0 23 23 H 9 1.086477( 22) 8 114.979( 62) 7 87.155(101) 0 24 24 H 9 1.088435( 23) 8 112.969( 63) 7 321.773(102) 0 25 25 H 10 1.087841( 24) 8 108.002( 64) 7 158.569(103) 0 26 26 H 10 1.088340( 25) 8 112.272( 65) 7 41.034(104) 0 27 27 H 10 1.080964( 26) 8 114.450( 66) 7 277.642(105) 0 28 28 H 11 1.087874( 27) 8 110.260( 67) 7 184.485(106) 0 29 29 H 11 1.087062( 28) 8 112.219( 68) 7 65.020(107) 0 30 30 H 11 1.088522( 29) 8 111.933( 69) 7 303.933(108) 0 31 31 H 13 1.089235( 30) 12 106.737( 70) 7 186.381(109) 0 32 32 H 13 1.084456( 31) 12 113.613( 71) 7 68.969(110) 0 33 33 H 13 1.085009( 32) 12 113.737( 72) 7 304.304(111) 0 34 34 H 14 1.088615( 33) 12 108.317( 73) 7 172.756(112) 0 35 35 H 14 1.089077( 34) 12 110.355( 74) 7 56.249(113) 0 36 36 H 14 1.084367( 35) 12 116.944( 75) 7 293.258(114) 0 37 37 H 15 1.088610( 36) 12 108.641( 76) 7 188.179(115) 0 38 38 H 15 1.085762( 37) 12 115.292( 77) 7 68.010(116) 0 39 39 H 15 1.087173( 38) 12 111.118( 78) 7 305.513(117) 0 40 40 H 16 1.079315( 39) 3 109.009( 79) 2 117.189(118) 0 41 41 H 16 1.077569( 40) 3 108.783( 80) 2 357.561(119) 0 42 42 H 16 1.079148( 41) 3 108.980( 81) 2 238.053(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.366637 3 7 0 1.142378 0.000000 2.067025 4 6 0 2.314284 -0.006612 1.408150 5 6 0 2.365793 -0.003948 0.046040 6 6 0 1.194808 0.003021 -0.732335 7 6 0 1.221783 -0.063001 -2.270322 8 14 0 -0.316720 0.691904 -3.210693 9 6 0 -1.978474 0.023986 -2.571287 10 6 0 -0.293025 0.143800 -5.013582 11 6 0 -0.300559 2.564877 -3.045955 12 14 0 2.959485 0.421451 -3.024948 13 6 0 2.955641 0.585530 -4.897640 14 6 0 4.234759 -0.934906 -2.680964 15 6 0 3.512643 2.087100 -2.331244 16 6 0 1.136123 -0.002665 3.562579 17 1 0 -0.941826 -0.006710 -0.489457 18 1 0 -0.911485 0.002953 1.924582 19 1 0 3.201829 -0.021290 2.004817 20 1 0 3.326812 -0.024554 -0.405304 21 1 0 1.136328 -1.138788 -2.485282 22 1 0 -2.699242 0.124016 -3.379668 23 1 0 -2.397511 0.566916 -1.728632 24 1 0 -1.941981 -1.034028 -2.318372 25 1 0 -1.303111 0.236923 -5.406586 26 1 0 -0.006953 -0.900501 -5.123505 27 1 0 0.350482 0.732847 -5.651865 28 1 0 -1.194035 2.990497 -3.497639 29 1 0 0.556204 3.013792 -3.542075 30 1 0 -0.280664 2.881285 -2.004623 31 1 0 3.990108 0.741398 -5.200981 32 1 0 2.391873 1.439067 -5.257758 33 1 0 2.601557 -0.301166 -5.413043 34 1 0 5.147102 -0.692114 -3.222964 35 1 0 3.884925 -1.890799 -3.068228 36 1 0 4.519383 -1.090728 -1.646285 37 1 0 4.403913 2.408614 -2.867283 38 1 0 3.757608 2.090792 -1.273483 39 1 0 2.754698 2.849684 -2.492276 40 1 0 1.601914 -0.910486 3.914459 41 1 0 0.115376 0.039037 3.905350 42 1 0 1.673681 0.863205 3.917349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366637 0.000000 3 N 2.361698 1.339990 0.000000 4 C 2.709030 2.314666 1.344442 0.000000 5 C 2.366244 2.709422 2.362443 1.363086 0.000000 6 C 1.401389 2.415214 2.799852 2.415573 1.406101 7 C 2.578970 3.837212 4.338531 3.837694 2.584140 8 Si 3.299635 4.640150 5.519239 5.361326 4.276259 9 C 3.244449 4.407060 5.590548 5.853599 5.071866 10 C 5.024196 6.388562 7.226067 6.932483 5.717597 11 C 3.993341 5.112719 5.899426 5.769662 4.823767 12 Si 4.252820 5.312455 5.422885 4.500208 3.156643 13 C 5.750265 6.951247 7.220618 6.365922 5.013520 14 C 5.098509 5.932141 5.742844 4.612028 3.434569 15 C 4.704184 5.510805 5.414694 4.450029 3.367377 16 C 3.739352 2.472437 1.495570 2.455534 3.725337 17 H 1.061437 2.081385 3.298416 3.768709 3.350687 18 H 2.129513 1.068698 2.058799 3.266861 3.777501 19 H 3.777757 3.264879 2.060500 1.069562 2.129804 20 H 3.351500 3.769357 3.299206 2.077052 1.061929 21 H 2.960524 4.174369 4.692587 4.222347 3.034309 22 H 4.327059 5.461565 6.666325 6.933665 6.116079 23 H 3.009588 3.956025 5.221036 5.689406 5.115115 24 H 3.196147 4.291829 5.460237 5.749639 5.020799 25 H 5.566453 6.901505 7.867109 7.719163 6.576473 26 H 5.202043 6.552319 7.337273 6.989255 5.758291 27 H 5.709946 7.065357 7.793935 7.365264 6.088552 28 H 4.754184 5.833521 6.735531 6.734814 5.847797 29 H 4.683866 5.786861 6.394415 6.059572 5.025528 30 H 3.521234 4.443644 5.187020 5.169209 4.419675 31 H 6.597032 7.720378 7.841118 6.859191 5.543029 32 H 5.952814 7.188503 7.568659 6.821315 5.496658 33 H 6.013305 7.267934 7.627012 6.833590 5.472249 34 H 6.112215 6.930809 6.670893 5.471927 4.346911 35 H 5.299225 6.191590 6.121071 5.104413 3.945458 36 H 4.932015 5.540055 5.136392 3.920120 2.946694 37 H 5.780760 6.566730 6.386425 5.336589 4.296725 38 H 4.484728 5.045915 4.729675 3.697761 2.840110 39 H 4.681934 5.531751 5.613154 4.854453 3.838947 40 H 4.326442 3.144283 2.110254 2.757907 4.045984 41 H 3.907249 2.541634 2.106110 3.327656 4.467718 42 H 4.346487 3.170562 2.109764 2.731855 4.027158 6 7 8 9 10 6 C 0.000000 7 C 1.539640 0.000000 8 Si 2.983544 1.954782 0.000000 9 C 3.667683 3.215555 1.901678 0.000000 10 C 4.534594 3.140523 1.884512 2.969831 0.000000 11 C 3.761923 3.134466 1.880273 3.081693 3.119812 12 Si 2.923224 1.955443 3.292592 4.974657 3.822378 13 C 4.559564 3.213978 3.683131 5.483862 3.280610 14 C 3.730705 3.163363 4.862414 6.287746 5.206298 15 C 3.503178 3.142401 4.169415 5.870811 5.045242 16 C 4.295319 5.833842 6.962068 6.879370 8.695657 17 H 2.150416 2.802830 2.878185 2.325854 4.572888 18 H 3.390527 4.706634 5.215309 4.620794 6.967097 19 H 3.394219 4.711595 6.331695 6.912185 7.842141 20 H 2.157116 2.812635 4.653906 5.730610 5.862405 21 H 2.092838 1.100376 2.447243 3.325873 3.174962 22 H 4.710269 4.079223 2.455089 1.087655 2.908598 23 H 3.770323 3.713424 2.557698 1.086477 3.924128 24 H 3.664755 3.309775 2.533092 1.088435 3.372016 25 H 5.304991 4.037474 2.449882 2.922393 1.087841 26 H 4.641438 3.217429 2.508098 3.354905 1.088340 27 H 5.044532 3.581532 2.531038 3.926382 1.080964 28 H 4.720009 4.082442 2.477004 3.205254 3.348669 29 H 4.167397 3.395145 2.502593 4.038064 3.335172 30 H 3.475650 3.316137 2.499859 3.371620 4.067900 31 H 5.322377 4.110893 4.744730 6.561550 4.328681 32 H 4.896391 3.542611 3.476377 5.321608 2.990989 33 H 4.896989 3.440522 3.788518 5.399813 2.955701 34 H 4.723036 4.087962 5.636400 7.191057 5.787922 35 H 4.034809 3.327134 4.934011 6.188118 5.037784 36 H 3.617235 3.509958 5.386375 6.657354 6.001835 37 H 4.543483 4.073229 5.034818 6.819745 5.638901 38 H 3.349563 3.473171 4.723327 6.233668 5.846943 39 H 3.692444 3.298913 3.821746 5.513050 4.792432 40 H 4.753202 6.254139 7.550934 7.467082 9.187613 41 H 4.761785 6.274829 7.158982 6.806707 8.928892 42 H 4.752767 6.272905 7.402703 7.492990 9.173167 11 12 13 14 15 11 C 0.000000 12 Si 3.901615 0.000000 13 C 4.236672 1.879871 0.000000 14 C 5.740279 1.893238 2.976830 0.000000 15 C 3.908912 1.887219 3.025120 3.126703 0.000000 16 C 7.233882 6.848360 8.673635 7.032244 6.689703 17 H 3.682386 4.672500 5.913804 5.697480 5.255333 18 H 5.625204 6.297411 7.863636 6.969537 6.482949 19 H 6.668228 5.055025 6.933452 4.884484 4.831494 20 H 5.180348 2.682608 4.548743 2.613759 2.864064 21 H 4.011998 2.459570 3.478886 3.111291 4.009608 22 H 3.438437 5.677630 5.873239 7.049104 6.598516 23 H 3.181886 5.513528 6.220868 6.866542 6.132212 24 H 4.021910 5.161592 5.767348 6.188167 6.284468 25 H 3.463677 4.886305 4.303199 6.282531 6.006028 26 H 4.051082 3.866684 3.322088 4.894824 5.395372 27 H 3.251301 3.715448 2.716139 5.166745 4.781191 28 H 1.087874 4.906644 4.996367 6.748892 4.932487 29 H 1.087062 3.572592 3.673052 5.464932 3.326470 30 H 1.088522 4.194092 4.910571 5.950612 3.889292 31 H 5.136053 2.428924 1.089235 3.036499 3.205351 32 H 3.661791 2.518565 1.084456 3.958767 3.200087 33 H 4.715886 2.520573 1.085009 3.245493 4.003920 34 H 6.349514 2.462703 3.039641 1.088615 3.345243 35 H 6.113249 2.490946 3.215979 1.089077 4.062686 36 H 6.209216 2.573068 3.978246 1.084367 3.403128 37 H 4.710456 2.461717 3.089252 3.352976 1.088610 38 H 4.453665 2.547808 4.005431 3.370982 1.085762 39 H 3.118056 2.494392 3.309463 4.068083 1.087173 40 H 8.009052 7.195305 9.040119 7.101555 7.186461 41 H 7.407666 7.500948 9.265981 7.829267 7.391285 42 H 7.435113 7.074172 8.912046 7.302743 6.627565 16 17 18 19 20 16 C 0.000000 17 H 4.553777 0.000000 18 H 2.622167 2.414248 0.000000 19 H 2.587298 4.836475 4.114167 0.000000 20 H 4.532515 4.269504 4.836556 2.413361 0.000000 21 H 6.153649 3.095746 4.994397 5.067157 3.219635 22 H 7.932267 3.385103 5.598731 7.989770 6.721773 23 H 6.388106 1.995901 3.984005 6.755533 5.904990 24 H 6.717441 2.323924 4.487751 6.795173 5.695529 25 H 9.298020 4.936400 7.345348 8.676984 6.820365 26 H 8.806860 4.811159 7.163095 7.866528 5.843175 27 H 9.277078 5.372845 7.715429 8.205100 6.079359 28 H 8.014694 4.253941 6.197235 7.659732 6.252289 29 H 7.740247 4.548187 6.411209 6.854127 5.171765 30 H 6.427923 3.327669 4.911352 6.052132 4.900572 31 H 9.246558 6.861640 8.680124 7.288799 4.901547 32 H 9.025179 5.995041 8.034961 7.452091 5.153893 33 H 9.099362 6.073217 8.140927 7.447369 5.067540 34 H 7.912452 6.709462 7.980402 5.618165 3.420278 35 H 7.422168 5.787692 7.177743 5.449539 3.299322 36 H 6.305759 5.686664 6.591021 4.026188 2.024596 37 H 7.604988 6.329674 7.550008 5.575553 3.625162 38 H 5.885766 5.205660 6.032173 3.939166 2.326802 39 H 6.885997 5.082772 6.407293 5.354088 3.597779 40 H 1.079315 5.165453 3.333340 2.645209 4.735029 41 H 1.077569 4.520409 2.231410 3.625170 5.375788 42 H 1.079148 5.197842 3.375534 2.602949 4.712354 21 22 23 24 25 21 H 0.000000 22 H 4.135964 0.000000 23 H 3.996243 1.735835 0.000000 24 H 3.084610 1.743806 1.765877 0.000000 25 H 4.046907 2.463803 3.851487 3.400079 0.000000 26 H 2.885150 3.367347 4.403776 3.410416 1.747539 27 H 3.761358 3.851541 4.792782 4.414681 1.743695 28 H 4.848345 3.239795 3.232876 4.259917 3.352334 29 H 4.324035 4.356043 4.242666 4.911540 3.826807 30 H 4.289509 3.916989 3.148574 4.264750 4.428476 31 H 4.365110 6.960298 7.272505 6.830173 5.321178 32 H 3.988528 5.583550 6.012784 5.791242 3.888470 33 H 3.379393 5.693318 6.270497 5.545973 3.941575 34 H 4.102438 7.890230 7.793546 7.154739 6.872886 35 H 2.908631 6.892585 6.877782 5.937102 6.075429 36 H 3.485870 7.522551 7.113226 6.496472 7.057192 37 H 4.838088 7.479087 7.137769 7.240405 6.613201 38 H 4.332407 7.070724 6.357267 6.583435 6.791925 39 H 4.304309 6.161347 5.686778 6.096906 5.637866 40 H 6.420715 8.530793 7.072665 7.170958 9.830443 41 H 6.577978 7.810300 6.191527 6.642206 9.421434 42 H 6.729814 8.539046 6.967028 7.453637 9.807613 26 27 28 29 30 26 H 0.000000 27 H 1.753496 0.000000 28 H 4.380921 3.481839 0.000000 29 H 4.259079 3.113879 1.750958 0.000000 30 H 4.909607 4.279778 1.753644 1.755467 0.000000 31 H 4.321844 3.667458 5.902132 4.439306 5.747635 32 H 3.353500 2.195756 4.285288 2.965300 4.450318 33 H 2.692092 2.488686 5.376833 4.321219 5.482017 34 H 5.497250 5.562161 7.338057 5.908630 6.611670 35 H 4.511271 5.104016 7.057427 5.946421 6.423097 36 H 5.710951 6.062164 7.261339 6.012311 6.240652 37 H 5.957895 5.195421 5.663299 3.953030 4.786738 38 H 6.159741 5.711633 5.502282 4.030810 4.179364 39 H 5.349202 4.499362 4.077141 2.441800 3.074447 40 H 9.180051 9.786786 8.830300 8.490782 7.277167 41 H 9.078432 9.585250 8.076504 8.031665 6.569856 42 H 9.363344 9.661143 8.229897 7.843264 6.554530 31 32 33 34 35 31 H 0.000000 32 H 1.744799 0.000000 33 H 1.749281 1.759684 0.000000 34 H 2.702987 4.034056 3.380693 0.000000 35 H 3.389418 4.255731 3.110004 1.747535 0.000000 36 H 4.033940 4.895804 4.299992 1.743227 1.750592 37 H 2.897756 3.271498 4.131862 3.208325 4.335282 38 H 4.159346 4.261974 4.918726 3.670930 4.369254 39 H 3.648039 3.125600 4.299091 4.336108 4.907271 40 H 9.566788 9.501263 9.400684 7.972381 7.411551 41 H 9.921297 9.544898 9.650352 8.755896 8.158711 42 H 9.408751 9.221171 9.448435 8.091213 7.827670 36 37 38 39 40 36 H 0.000000 37 H 3.708040 0.000000 38 H 3.292620 1.748976 0.000000 39 H 4.399620 1.747879 1.751343 0.000000 40 H 6.282197 8.053549 6.369414 7.517583 0.000000 41 H 7.175814 8.359127 6.655514 7.469631 1.763936 42 H 6.547511 7.474870 5.726645 6.796910 1.775144 41 42 41 H 0.000000 42 H 1.762870 0.000000 Interatomic angles: C1-C2-N3=121.5123 C2-N3-C4=119.1415 N3-C4-C5=121.5103 C2-C1-C6=121.5054 C1-C6-C7=122.4703 C6-C7-Si8=116.7562 C7-Si8-C9=112.9771 C7-Si8-C10=109.7557 C9-Si8-C10=103.3267 C7-Si8-C11=109.6195 C9-Si8-C11=109.1422 C10-Si8-C11=111.9272 C6-C7-Si12=112.982 Si8-C7-Si12=114.7137 C7-Si12-C13=113.8437 C7-Si12-C14=110.5474 C13-Si12-C14=104.1762 C7-Si12-C15=109.711 C13-Si12-C15=106.8424 C14-Si12-C15=111.5978 C2-N3-C16=121.2726 C4-N3-C16=119.5844 C2-C1-H17=117.4598 C6-C1-H17=121.0343 C1-C2-H18=121.4718 N3-C2-H18=117.0156 N3-C4-H19=116.7438 C5-C4-H19=121.7444 C4-C5-H20=117.3147 C6-C7-H21=103.6331 Si8-C7-H21=102.8533 Si12-C7-H21=103.6408 Si8-C9-H22=107.2699 Si8-C9-H23=114.9792 H22-C9-H23=105.9558 Si8-C9-H24=112.9695 H22-C9-H24=106.5181 H23-C9-H24=108.5698 Si8-C10-H25=108.002 Si8-C10-H26=112.2723 H25-C10-H26=106.8409 Si8-C10-H27=114.4498 H25-C10-H27=107.025 H26-C10-H27=107.8641 Si8-C11-H28=110.2602 Si8-C11-H29=112.2189 H28-C11-H29=107.2325 Si8-C11-H30=111.9329 H28-C11-H30=107.3666 H29-C11-H30=107.5872 Si12-C13-H31=106.7367 Si12-C13-H32=113.6134 H31-C13-H32=106.7752 Si12-C13-H33=113.7374 H31-C13-H33=107.1328 H32-C13-H33=108.4099 Si12-C14-H34=108.3175 Si12-C14-H35=110.3547 H34-C14-H35=106.7335 Si12-C14-H36=116.944 H34-C14-H36=106.6866 H35-C14-H36=107.3065 Si12-C15-H37=108.6414 Si12-C15-H38=115.2919 H37-C15-H38=107.0968 Si12-C15-H39=111.1182 H37-C15-H39=106.8992 H38-C15-H39=107.41 N3-C16-H40=109.0087 N3-C16-H41=108.7831 H40-C16-H41=109.7337 N3-C16-H42=108.9797 H40-C16-H42=110.6538 H41-C16-H42=109.6479 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.689108 1.224081 -0.286821 2 6 0 -3.047226 1.205500 -0.135610 3 7 0 -3.720149 0.055822 0.009257 4 6 0 -3.042409 -1.105249 -0.001090 5 6 0 -1.687456 -1.137976 -0.146120 6 6 0 -0.936846 0.041738 -0.294389 7 6 0 0.584862 0.031708 -0.528469 8 14 0 1.571020 1.625935 0.025698 9 6 0 0.828775 3.235124 -0.664205 10 6 0 3.303063 1.593449 -0.716164 11 6 0 1.612966 1.721527 1.903071 12 14 0 1.423031 -1.662877 -0.028854 13 6 0 3.301961 -1.623596 -0.073500 14 6 0 0.958284 -3.022874 -1.261237 15 6 0 0.927438 -2.123044 1.733029 16 6 0 -5.206800 0.041570 0.171720 17 1 0 -1.222482 2.170321 -0.403179 18 1 0 -3.619801 2.107805 -0.124701 19 1 0 -3.619019 -2.000072 0.102709 20 1 0 -1.221752 -2.092243 -0.159826 21 1 0 0.678818 0.054463 -1.624590 22 1 0 1.628509 3.971567 -0.696915 23 1 0 0.042419 3.674924 -0.057037 24 1 0 0.462187 3.130889 -1.683734 25 1 0 3.683402 2.612579 -0.726830 26 1 0 3.303601 1.245887 -1.747515 27 1 0 4.014956 0.995713 -0.164437 28 1 0 2.090427 2.645303 2.222662 29 1 0 2.172532 0.900491 2.344078 30 1 0 0.613214 1.706765 2.333374 31 1 0 3.641416 -2.642443 0.108583 32 1 0 3.742006 -1.004095 0.700207 33 1 0 3.709785 -1.317145 -1.031107 34 1 0 1.541971 -3.911301 -1.026525 35 1 0 1.231268 -2.726618 -2.273067 36 1 0 -0.081273 -3.330494 -1.284562 37 1 0 1.513405 -2.985730 2.045258 38 1 0 -0.118372 -2.381689 1.868174 39 1 0 1.155741 -1.317985 2.427077 40 1 0 -5.646591 -0.483336 -0.662533 41 1 0 -5.563504 1.058208 0.190819 42 1 0 -5.453565 -0.447082 1.101712 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5551564 0.3034935 0.2254777 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1417.0438833765 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65509721 A.U. after 10 cycles Convg = 0.9648D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000490438 0.000964944 0.000089397 2 6 -0.000034969 0.000986485 -0.000198725 3 7 0.000451745 -0.000111886 0.000072182 4 6 -0.000094926 -0.000151149 -0.000093330 5 6 -0.000029052 -0.000458909 0.000484023 6 6 -0.000876510 -0.000297447 -0.001090690 7 6 0.002082146 -0.002799390 0.001656330 8 14 -0.000518077 -0.000451163 0.000598543 9 6 0.000324252 -0.000006075 0.000441558 10 6 0.000106217 -0.000358325 0.000349504 11 6 0.000278181 0.000109012 -0.000126330 12 14 -0.000799919 0.001847258 -0.001191263 13 6 -0.000125403 0.000979358 0.000167092 14 6 -0.000619952 -0.000347248 -0.000121983 15 6 0.000636680 -0.000114912 -0.000158045 16 6 -0.000179536 0.000001400 -0.000014048 17 1 0.000003063 -0.000731746 -0.000336223 18 1 -0.000003380 -0.000335155 0.000057869 19 1 -0.000017980 0.000310405 -0.000036422 20 1 0.000245289 0.000489301 0.000067749 21 1 -0.000364674 0.000044153 -0.000421672 22 1 -0.000023709 -0.000022325 -0.000144650 23 1 0.000295636 0.000668235 -0.000035986 24 1 0.000010692 -0.000081720 -0.000187773 25 1 -0.000006907 0.000007969 -0.000035594 26 1 0.000009585 0.000019012 -0.000069368 27 1 0.000456171 0.000266298 -0.000049645 28 1 -0.000005310 -0.000010393 0.000010856 29 1 -0.000136842 0.000010186 -0.000043847 30 1 -0.000124187 -0.000010934 -0.000050236 31 1 0.000021390 -0.000177864 -0.000158496 32 1 -0.000169201 0.000063453 -0.000087213 33 1 -0.000283139 -0.000092162 0.000026751 34 1 -0.000067799 0.000105468 -0.000121925 35 1 0.000060303 -0.000019837 0.000123123 36 1 -0.000114157 -0.000337230 0.000382831 37 1 0.000197270 0.000134002 0.000331398 38 1 -0.000175025 -0.000123571 -0.000220371 39 1 0.000106959 0.000042520 0.000119248 40 1 0.000022666 0.000033494 -0.000014723 41 1 -0.000047282 -0.000012176 0.000024204 42 1 0.000000125 -0.000031335 0.000005902 ------------------------------------------------------------------- Cartesian Forces: Max 0.002799390 RMS 0.000504272 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000355( 1) 3 N 2 0.000558( 2) 1 0.003109( 42) 4 C 3 -0.000118( 3) 2 0.001973( 43) 1 0.001284( 82) 0 5 C 4 -0.000543( 4) 3 0.000937( 44) 2 -0.000004( 83) 0 6 C 1 0.000203( 5) 2 0.002801( 45) 3 0.003355( 84) 0 7 C 6 -0.000935( 6) 1 -0.002786( 46) 2 0.003618( 85) 0 8 Si 7 -0.000786( 7) 6 0.000869( 47) 1 0.002519( 86) 0 9 C 8 -0.000702( 8) 7 0.000176( 48) 6 0.002530( 87) 0 10 C 8 -0.000160( 9) 7 -0.002084( 49) 6 -0.001132( 88) 0 11 C 8 0.000079( 10) 7 0.000599( 50) 6 0.000541( 89) 0 12 Si 7 -0.000348( 11) 6 0.004401( 51) 1 -0.001567( 90) 0 13 C 12 0.000120( 12) 7 -0.001923( 52) 6 0.002870( 91) 0 14 C 12 -0.000023( 13) 7 -0.003299( 53) 6 0.001011( 92) 0 15 C 12 0.000196( 14) 7 0.001531( 54) 6 0.001990( 93) 0 16 C 3 0.000002( 15) 2 -0.000538( 55) 1 0.000091( 94) 0 17 H 1 0.000157( 16) 2 0.000596( 56) 3 -0.001302( 95) 0 18 H 2 0.000032( 17) 1 0.000097( 57) 6 0.000577( 96) 0 19 H 4 -0.000039( 18) 3 0.000042( 58) 2 -0.000559( 97) 0 20 H 5 0.000184( 19) 4 -0.000320( 59) 3 -0.000882( 98) 0 21 H 7 0.000068( 20) 6 0.000850( 60) 1 0.000760( 99) 0 22 H 9 0.000121( 21) 8 -0.000121( 61) 7 0.000122( 100) 0 23 H 9 0.000192( 22) 8 -0.001328( 62) 7 0.000527( 101) 0 24 H 9 0.000036( 23) 8 -0.000129( 63) 7 -0.000363( 102) 0 25 H 10 0.000020( 24) 8 0.000055( 64) 7 0.000032( 103) 0 26 H 10 -0.000009( 25) 8 0.000143( 65) 7 -0.000036( 104) 0 27 H 10 0.000446( 26) 8 -0.000469( 66) 7 0.000322( 105) 0 28 H 11 -0.000004( 27) 8 -0.000018( 67) 7 0.000025( 106) 0 29 H 11 -0.000084( 28) 8 0.000082( 68) 7 0.000210( 107) 0 30 H 11 -0.000054( 29) 8 0.000008( 69) 7 -0.000235( 108) 0 31 H 13 0.000039( 30) 12 0.000282( 70) 7 0.000379( 109) 0 32 H 13 0.000167( 31) 12 0.000058( 71) 7 -0.000202( 110) 0 33 H 13 0.000155( 32) 12 -0.000216( 72) 7 0.000437( 111) 0 34 H 14 0.000027( 33) 12 -0.000329( 73) 7 -0.000127( 112) 0 35 H 14 -0.000046( 34) 12 0.000204( 74) 7 -0.000164( 113) 0 36 H 14 0.000384( 35) 12 0.000139( 75) 7 0.000637( 114) 0 37 H 15 0.000038( 36) 12 0.000620( 76) 7 -0.000531( 115) 0 38 H 15 -0.000255( 37) 12 -0.000301( 77) 7 -0.000167( 116) 0 39 H 15 -0.000062( 38) 12 0.000298( 78) 7 0.000097( 117) 0 40 H 16 -0.000023( 39) 3 -0.000016( 79) 2 0.000068( 118) 0 41 H 16 0.000052( 40) 3 0.000017( 80) 2 0.000027( 119) 0 42 H 16 -0.000023( 41) 3 0.000029( 81) 2 -0.000032( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.004400581 RMS 0.001085026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 11 out of a maximum of 130 on scan point 7 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 6 7 8 9 10 11 Trust test= 8.44D-01 RLast= 1.87D-01 DXMaxT set to 2.00D-01 Eigenvalues --- -0.00014 0.00181 0.00224 0.00365 0.00414 Eigenvalues --- 0.00479 0.00685 0.02062 0.03555 0.03887 Eigenvalues --- 0.04182 0.05325 0.07484 0.07629 0.07769 Eigenvalues --- 0.07819 0.07864 0.08045 0.08117 0.08185 Eigenvalues --- 0.08284 0.08561 0.08695 0.09142 0.09406 Eigenvalues --- 0.09618 0.10425 0.12238 0.12915 0.15744 Eigenvalues --- 0.16764 0.17307 0.17778 0.18322 0.18491 Eigenvalues --- 0.18631 0.19113 0.19548 0.19839 0.20016 Eigenvalues --- 0.20421 0.20537 0.21038 0.21777 0.22205 Eigenvalues --- 0.23050 0.24291 0.24729 0.26122 0.28275 Eigenvalues --- 0.29927 0.30107 0.30184 0.30590 0.31108 Eigenvalues --- 0.31347 0.31468 0.31723 0.32241 0.32447 Eigenvalues --- 0.32506 0.32787 0.33031 0.33523 0.33689 Eigenvalues --- 0.33754 0.34100 0.34119 0.34367 0.35026 Eigenvalues --- 0.35112 0.35235 0.36053 0.36405 0.37406 Eigenvalues --- 0.37641 0.38312 0.38332 0.38353 0.38402 Eigenvalues --- 0.38437 0.38493 0.38516 0.38539 0.38574 Eigenvalues --- 0.38614 0.38754 0.38905 0.39168 0.39261 Eigenvalues --- 0.39302 0.39510 0.39735 0.39826 0.40285 Eigenvalues --- 0.40707 0.40925 0.41157 0.41249 0.41318 Eigenvalues --- 0.41621 0.43797 0.44606 0.45787 0.47261 Eigenvalues --- 0.48071 0.49062 0.49486 0.51831 0.56217 Eigenvalues --- 0.57898 0.59873 0.61785 0.73942 0.81606 Eigenvalues --- 0.89132 2.11727 3.46756 24.160061000.00000 RFO step: Lambda=-8.00942316D-04. Quartic linear search produced a step of 0.85779. Maximum step size ( 0.200) exceeded in Quadratic search. -- Step size scaled by 0.324 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.58257 0.00035 -0.00023 0.00026 0.00003 2.58260 r2 2.53221 0.00056 0.00023 -0.00032 -0.00010 2.53212 r3 2.54063 -0.00012 -0.00005 0.00031 0.00026 2.54089 r4 2.57586 -0.00054 -0.00002 -0.00030 -0.00032 2.57554 r5 2.64824 0.00020 0.00013 -0.00043 -0.00031 2.64793 r6 2.90950 -0.00094 -0.00176 -0.00137 -0.00313 2.90637 r7 3.69400 -0.00079 0.00278 0.00040 0.00318 3.69718 r8 3.59365 -0.00070 -0.00178 -0.00040 -0.00218 3.59148 r9 3.56121 -0.00016 -0.00025 0.00020 -0.00005 3.56116 r10 3.55320 0.00008 0.00027 0.00043 0.00070 3.55390 r11 3.69525 -0.00035 0.00056 -0.00005 0.00051 3.69576 r12 3.55244 0.00012 -0.00021 0.00074 0.00053 3.55297 r13 3.57770 -0.00002 0.00040 -0.00041 -0.00001 3.57769 r14 3.56633 0.00020 -0.00002 0.00034 0.00032 3.56664 r15 2.82622 0.00000 0.00000 0.00001 0.00001 2.82622 r16 2.00583 0.00016 -0.00017 -0.00016 -0.00033 2.00550 r17 2.01955 0.00003 -0.00003 -0.00002 -0.00005 2.01950 r18 2.02118 -0.00004 0.00004 0.00003 0.00007 2.02125 r19 2.00676 0.00018 0.00037 0.00020 0.00058 2.00733 r20 2.07941 0.00007 -0.00080 -0.00062 -0.00141 2.07800 r21 2.05537 0.00012 0.00039 0.00029 0.00067 2.05604 r22 2.05314 0.00019 -0.00063 0.00019 -0.00044 2.05270 r23 2.05684 0.00004 0.00017 -0.00028 -0.00011 2.05674 r24 2.05572 0.00002 -0.00003 -0.00007 -0.00010 2.05562 r25 2.05667 -0.00001 -0.00022 0.00010 -0.00012 2.05655 r26 2.04273 0.00045 0.00041 0.00032 0.00073 2.04346 r27 2.05578 0.00000 0.00017 -0.00003 0.00014 2.05592 r28 2.05425 -0.00008 -0.00049 -0.00037 -0.00085 2.05340 r29 2.05701 -0.00005 -0.00022 0.00039 0.00017 2.05718 r30 2.05836 0.00004 -0.00007 -0.00006 -0.00013 2.05823 r31 2.04932 0.00017 -0.00001 0.00019 0.00018 2.04951 r32 2.05037 0.00016 -0.00005 0.00006 0.00001 2.05038 r33 2.05718 0.00003 -0.00020 0.00006 -0.00013 2.05705 r34 2.05806 -0.00005 -0.00003 -0.00006 -0.00009 2.05797 r35 2.04916 0.00038 0.00066 0.00024 0.00090 2.05006 r36 2.05717 0.00004 0.00003 0.00001 0.00004 2.05721 r37 2.05179 -0.00025 -0.00009 -0.00022 -0.00031 2.05148 r38 2.05446 -0.00006 -0.00044 -0.00001 -0.00045 2.05401 r39 2.03961 -0.00002 0.00015 0.00032 0.00047 2.04008 r40 2.03631 0.00005 -0.00004 -0.00005 -0.00009 2.03622 r41 2.03929 -0.00002 -0.00012 -0.00027 -0.00039 2.03891 a1 2.12079 0.00311 -0.00004 0.00004 0.00000 2.12079 a2 2.07941 0.00197 0.00007 0.00008 0.00015 2.07956 a3 2.12075 0.00094 0.00018 -0.00010 0.00008 2.12084 a4 2.12067 0.00280 -0.00004 -0.00004 -0.00008 2.12059 a5 2.13751 -0.00279 -0.00182 0.00071 -0.00111 2.13640 a6 2.03778 0.00087 -0.00391 0.00377 -0.00014 2.03764 a7 1.97182 0.00018 0.00292 0.00949 0.01241 1.98423 a8 1.91560 -0.00208 -0.00020 -0.00567 -0.00588 1.90972 a9 1.91322 0.00060 0.00251 -0.00182 0.00070 1.91392 a10 1.97191 0.00440 0.00164 0.00157 0.00321 1.97512 a11 1.98695 -0.00192 -0.00078 -0.00058 -0.00135 1.98560 a12 1.92942 -0.00330 -0.00711 -0.00364 -0.01075 1.91867 a13 1.91482 0.00153 0.00525 0.00214 0.00739 1.92221 a14 2.11661 -0.00054 0.00034 0.00060 0.00094 2.11754 a15 2.05006 0.00060 0.00081 0.00056 0.00137 2.05143 a16 2.12008 0.00010 0.00014 -0.00010 0.00003 2.12011 a17 2.03756 0.00004 -0.00013 -0.00013 -0.00026 2.03730 a18 2.04753 -0.00032 0.00005 0.00024 0.00028 2.04781 a19 1.80874 0.00085 0.00494 0.00282 0.00776 1.81650 a20 1.87221 -0.00012 -0.00300 -0.00311 -0.00611 1.86610 a21 2.00677 -0.00133 0.00253 -0.00164 0.00089 2.00766 a22 1.97169 -0.00013 -0.00037 0.00347 0.00310 1.97479 a23 1.88499 0.00006 0.00047 0.00186 0.00233 1.88732 a24 1.95952 0.00014 0.00167 -0.00065 0.00102 1.96054 a25 1.99753 -0.00047 -0.00230 -0.00134 -0.00363 1.99389 a26 1.92440 -0.00002 -0.00270 -0.00005 -0.00275 1.92166 a27 1.95859 0.00008 0.00122 0.00368 0.00490 1.96349 a28 1.95360 0.00001 0.00173 -0.00392 -0.00219 1.95141 a29 1.86291 0.00028 0.00103 0.00076 0.00179 1.86470 a30 1.98293 0.00006 -0.00119 0.00171 0.00052 1.98344 a31 1.98509 -0.00022 0.00035 -0.00209 -0.00175 1.98335 a32 1.89050 -0.00033 0.00148 0.00252 0.00400 1.89449 a33 1.92605 0.00020 -0.00028 -0.00084 -0.00112 1.92493 a34 2.04106 0.00014 -0.00177 -0.00177 -0.00354 2.03752 a35 1.89615 0.00062 0.00067 -0.00095 -0.00028 1.89587 a36 2.01222 -0.00030 -0.00301 -0.00010 -0.00311 2.00912 a37 1.93938 0.00030 0.00329 0.00146 0.00475 1.94413 a38 1.90256 -0.00002 0.00020 0.00042 0.00062 1.90319 a39 1.89862 0.00002 -0.00006 -0.00005 -0.00011 1.89851 a40 1.90205 0.00003 -0.00007 -0.00037 -0.00045 1.90161 d1 -0.00563 0.00128 -0.00099 -0.00128 -0.00227 -0.00790 d2 0.00805 0.00000 0.00002 0.00135 0.00138 0.00943 d3 -0.00253 0.00336 -0.00062 -0.00019 -0.00081 -0.00334 d4 3.09069 0.00362 0.00813 0.00608 0.01421 3.10490 d6 5.38450 0.00253 0.00359 0.01432 0.01791 5.40240 d7 3.38212 -0.00113 0.00140 0.01030 0.01170 3.39382 d8 1.22984 0.00054 0.00172 0.01148 0.01320 1.24305 d10 3.28425 0.00287 0.00174 0.01070 0.01244 3.29669 d11 1.24488 0.00101 0.00291 0.01177 0.01468 1.25956 d12 5.37269 0.00199 0.00729 0.01259 0.01988 5.39257 d13 3.14368 0.00009 0.00425 0.00859 0.01283 3.15651 d14 3.13447 -0.00130 -0.00179 -0.00287 -0.00467 3.12980 d15 3.13582 0.00058 0.00215 -0.00018 0.00197 3.13779 d16 3.15722 -0.00056 -0.00266 0.00042 -0.00224 3.15499 d17 3.15748 -0.00088 -0.00287 -0.00184 -0.00472 3.15276 d18 4.82579 0.00076 0.01146 0.00831 0.01976 4.84555 d19 3.57266 0.00012 -0.04447 0.00851 -0.03595 3.53671 d20 1.52115 0.00053 -0.04326 0.01298 -0.03028 1.49087 d21 5.61600 -0.00036 -0.04672 0.00860 -0.03812 5.57787 d22 2.76754 0.00003 -0.01181 0.00400 -0.00781 2.75973 d23 0.71618 -0.00004 -0.01327 0.00311 -0.01015 0.70603 d24 4.84577 0.00032 -0.01317 0.00505 -0.00812 4.83765 d25 3.21987 0.00002 0.03014 -0.01207 0.01807 3.23794 d26 1.13481 0.00021 0.03196 -0.01469 0.01727 1.15208 d27 5.30463 -0.00024 0.02918 -0.01529 0.01389 5.31852 d28 3.25297 0.00038 0.04426 -0.00963 0.03463 3.28759 d29 1.20374 -0.00020 0.04410 -0.01215 0.03195 1.23568 d30 5.31111 0.00044 0.04460 -0.01084 0.03376 5.34487 d31 3.01516 -0.00013 -0.00941 0.01728 0.00787 3.02303 d32 0.98173 -0.00016 -0.01114 0.01612 0.00497 0.98670 d33 5.11831 0.00064 -0.00948 0.01948 0.01000 5.12831 d34 3.28435 -0.00053 0.00406 0.00828 0.01233 3.29668 d35 1.18700 -0.00017 0.00587 0.00984 0.01571 1.20270 d36 5.33220 0.00010 0.00658 0.00874 0.01532 5.34752 d37 2.04534 0.00007 -0.05559 -0.10918 -0.16477 1.88056 d38 6.24061 0.00003 -0.05686 -0.11174 -0.16860 6.07201 d39 4.15480 -0.00003 -0.05530 -0.10886 -0.16416 3.99065 d5 6.78490 0.00252 0.01178 0.01660 0.02838 6.81328 d9 2.87979 -0.00157 0.00000 0.00000 0.00000 2.87979 Item Value Threshold Converged? Maximum Force 0.004401 0.002500 NO RMS Force 0.001080 0.001667 YES Maximum Displacement 0.168599 0.010000 NO RMS Displacement 0.028147 0.006667 NO Predicted change in Energy=-2.770668D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.366655( 1) 3 3 N 2 1.339939( 2) 1 121.513( 42) 4 4 C 3 1.344580( 3) 2 119.150( 43) 1 -0.453( 82) 0 5 5 C 4 1.362917( 4) 3 121.515( 44) 2 0.540( 83) 0 6 6 C 1 1.401226( 5) 2 121.501( 45) 3 -0.191( 84) 0 7 7 C 6 1.537984( 6) 1 122.407( 46) 2 177.898( 85) 0 8 8 Si 7 1.956463( 7) 6 116.748( 47) 1 390.372( 86) 0 9 9 C 8 1.900527( 8) 7 113.688( 48) 6 309.535( 87) 0 10 10 C 8 1.884485( 9) 7 109.419( 49) 6 194.452( 88) 0 11 11 C 8 1.880642( 10) 7 109.659( 50) 6 71.221( 89) 0 12 12 Si 7 1.955712( 11) 6 113.166( 51) 1 165.000( 90) 0 13 13 C 12 1.880150( 12) 7 113.766( 52) 6 188.886( 91) 0 14 14 C 12 1.893232( 13) 7 109.932( 53) 6 72.167( 92) 0 15 15 C 12 1.887386( 14) 7 110.134( 54) 6 308.971( 93) 0 16 16 C 3 1.495573( 15) 2 121.326( 55) 1 180.855( 94) 0 17 17 H 1 1.061264( 16) 2 117.538( 56) 3 179.324( 95) 0 18 18 H 2 1.068672( 17) 1 121.474( 57) 6 179.782( 96) 0 19 19 H 4 1.069600( 18) 3 116.729( 58) 2 180.767( 97) 0 20 20 H 5 1.062235( 19) 4 117.331( 59) 3 180.640( 98) 0 21 21 H 7 1.099628( 20) 6 104.078( 60) 1 277.630( 99) 0 22 22 H 9 1.088011( 21) 8 106.920( 61) 7 202.638(100) 0 23 23 H 9 1.086242( 22) 8 115.030( 62) 7 85.420(101) 0 24 24 H 9 1.088380( 23) 8 113.147( 63) 7 319.589(102) 0 25 25 H 10 1.087787( 24) 8 108.135( 64) 7 158.121(103) 0 26 26 H 10 1.088279( 25) 8 112.331( 65) 7 40.453(104) 0 27 27 H 10 1.081351( 26) 8 114.242( 66) 7 277.177(105) 0 28 28 H 11 1.087949( 27) 8 110.103( 67) 7 185.520(106) 0 29 29 H 11 1.086610( 28) 8 112.500( 68) 7 66.009(107) 0 30 30 H 11 1.088611( 29) 8 111.807( 69) 7 304.729(108) 0 31 31 H 13 1.089166( 30) 12 106.839( 70) 7 188.365(109) 0 32 32 H 13 1.084552( 31) 12 113.643( 71) 7 70.799(110) 0 33 33 H 13 1.085014( 32) 12 113.637( 72) 7 306.239(111) 0 34 34 H 14 1.088545( 33) 12 108.546( 73) 7 173.207(112) 0 35 35 H 14 1.089031( 34) 12 110.290( 74) 7 56.534(113) 0 36 36 H 14 1.084846( 35) 12 116.741( 75) 7 293.831(114) 0 37 37 H 15 1.088630( 36) 12 108.625( 76) 7 188.886(115) 0 38 38 H 15 1.085598( 37) 12 115.114( 77) 7 68.910(116) 0 39 39 H 15 1.086934( 38) 12 111.390( 78) 7 306.390(117) 0 40 40 H 16 1.079566( 39) 3 109.045( 79) 2 107.748(118) 0 41 41 H 16 1.077521( 40) 3 108.777( 80) 2 347.901(119) 0 42 42 H 16 1.078943( 41) 3 108.954( 81) 2 228.647(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.366655 3 7 0 1.142332 0.000000 2.067021 4 6 0 2.314451 -0.009277 1.408274 5 6 0 2.366289 -0.007711 0.046344 6 6 0 1.194728 0.003990 -0.732151 7 6 0 1.219665 -0.043562 -2.269197 8 14 0 -0.292690 0.777254 -3.200213 9 6 0 -1.986991 0.197407 -2.563721 10 6 0 -0.290809 0.229067 -5.003203 11 6 0 -0.199332 2.648038 -3.032091 12 14 0 2.957756 0.437612 -3.025719 13 6 0 2.940091 0.642860 -4.894549 14 6 0 4.204185 -0.953167 -2.715114 15 6 0 3.552919 2.073830 -2.297159 16 6 0 1.137542 -0.019056 3.562465 17 1 0 -0.940959 -0.011094 -0.490667 18 1 0 -0.911449 0.000417 1.924615 19 1 0 3.201786 -0.021714 2.005371 20 1 0 3.327626 -0.025991 -0.405141 21 1 0 1.106240 -1.111463 -2.505635 22 1 0 -2.702447 0.370655 -3.364893 23 1 0 -2.366122 0.742520 -1.704051 24 1 0 -2.019896 -0.868173 -2.344569 25 1 0 -1.297571 0.353406 -5.395951 26 1 0 -0.036126 -0.823043 -5.115238 27 1 0 0.370597 0.800124 -5.640192 28 1 0 -1.086871 3.106922 -3.462592 29 1 0 0.661169 3.069186 -3.544824 30 1 0 -0.147040 2.958311 -1.989944 31 1 0 3.976462 0.758003 -5.209131 32 1 0 2.409939 1.527561 -5.229954 33 1 0 2.540213 -0.216383 -5.422805 34 1 0 5.124593 -0.718343 -3.246748 35 1 0 3.833816 -1.891048 -3.126447 36 1 0 4.478784 -1.140947 -1.682533 37 1 0 4.436463 2.397317 -2.844718 38 1 0 3.824640 2.038731 -1.246703 39 1 0 2.805582 2.854532 -2.413000 40 1 0 1.455058 -0.992930 3.903368 41 1 0 0.137286 0.182605 3.908692 42 1 0 1.804621 0.747624 3.924854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366655 0.000000 3 N 2.361673 1.339939 0.000000 4 C 2.709244 2.314844 1.344580 0.000000 5 C 2.366755 2.709724 2.362470 1.362917 0.000000 6 C 1.401226 2.415031 2.799665 2.415652 1.406679 7 C 2.576575 3.835219 4.337127 3.837125 2.584137 8 Si 3.306230 4.641775 5.514270 5.352940 4.269247 9 C 3.249580 4.408510 5.592442 5.858487 5.079917 10 C 5.016880 6.380606 7.217648 6.924682 5.710881 11 C 4.030560 5.138171 5.900264 5.753022 4.807512 12 Si 4.253798 5.313452 5.424322 4.502649 3.160019 13 C 5.745782 6.946948 7.218633 6.367282 5.016465 14 C 5.094658 5.936711 5.757802 4.632963 3.449261 15 C 4.711788 5.508860 5.399794 4.427570 3.351554 16 C 3.739722 2.473044 1.495573 2.454740 3.724655 17 H 1.061264 2.082107 3.298787 3.768776 3.350564 18 H 2.129526 1.068672 2.058713 3.266976 3.777768 19 H 3.778018 3.264945 2.060491 1.069600 2.129798 20 H 3.352299 3.770017 3.299662 2.077325 1.062235 21 H 2.955896 4.177768 4.705937 4.241848 3.052636 22 H 4.331640 5.461515 6.665238 6.935181 6.121419 23 H 3.008929 3.947037 5.203996 5.670937 5.101219 24 H 3.214142 4.313570 5.496866 5.797249 5.069070 25 H 5.561014 6.895029 7.859642 7.712050 6.570605 26 H 5.181155 6.534037 7.324685 6.981664 5.751373 27 H 5.708705 7.062114 7.786971 7.356261 6.080467 28 H 4.777426 5.844303 6.723016 6.708579 5.825623 29 H 4.735274 5.829208 6.414376 6.061638 5.027048 30 H 3.568347 4.476603 5.183922 5.139397 4.388687 31 H 6.597110 7.721902 7.845333 6.865934 5.549684 32 H 5.957656 7.187245 7.562150 6.814474 5.495296 33 H 5.992188 7.252328 7.622230 6.837946 5.475891 34 H 6.108915 6.932601 6.679114 5.483512 4.354044 35 H 5.296119 6.201788 6.147541 5.139380 3.970793 36 H 4.918555 5.537040 5.147118 3.939302 2.955652 37 H 5.789798 6.570008 6.381506 5.327530 4.292787 38 H 4.509830 5.061021 4.725671 3.677487 2.826072 39 H 4.673565 5.505037 5.566448 4.800494 3.799182 40 H 4.282451 3.088368 2.110894 2.816313 4.083825 41 H 3.915363 2.552283 2.105995 3.320987 4.463452 42 H 4.384071 3.218692 2.109291 2.676939 3.991095 6 7 8 9 10 6 C 0.000000 7 C 1.537984 0.000000 8 Si 2.983569 1.956463 0.000000 9 C 3.676329 3.229157 1.900527 0.000000 10 C 4.527623 3.135386 1.884485 2.971382 0.000000 11 C 3.771487 3.136921 1.880642 3.069314 3.121710 12 Si 2.925192 1.955712 3.272797 4.972088 3.808819 13 C 4.558509 3.213022 3.652357 5.468760 3.259102 14 C 3.728957 3.151758 4.842681 6.299000 5.180540 15 C 3.506359 3.150905 4.157562 5.855137 5.049759 16 C 4.295058 5.832292 6.957980 6.880386 8.687486 17 H 2.149348 2.798664 2.895408 2.331354 4.565452 18 H 3.390339 4.704428 5.220173 4.619606 6.959320 19 H 3.394550 4.711817 6.320429 6.917227 7.834617 20 H 2.158029 2.813985 4.643739 5.740603 5.856645 21 H 2.096977 1.099628 2.450857 3.359255 3.160161 22 H 4.717387 4.093298 2.449361 1.088011 2.918922 23 H 3.764261 3.714187 2.557113 1.086242 3.931280 24 H 3.700590 3.343714 2.534324 1.088380 3.355893 25 H 5.299498 4.033689 2.451672 2.919103 1.087787 26 H 4.627141 3.206953 2.508803 3.370079 1.088279 27 H 5.040029 3.577196 2.528630 3.922521 1.081351 28 H 4.721143 4.082873 2.475262 3.175447 3.359948 29 H 4.194191 3.410035 2.506303 4.027708 3.331577 30 H 3.479999 3.310153 2.498595 3.367081 4.068068 31 H 5.324465 4.109214 4.718239 6.547918 4.304855 32 H 4.901860 3.556860 3.462225 5.311412 3.005251 33 H 4.884786 3.423296 3.735313 5.370396 2.896407 34 H 4.721102 4.081592 5.620136 7.202760 5.771421 35 H 4.035915 3.313890 4.914604 6.209678 5.002963 36 H 3.605431 3.488593 5.361885 6.661376 5.970997 37 H 4.549703 4.078836 5.011573 6.795538 5.630938 38 H 3.364725 3.488171 4.728629 6.236993 5.858592 39 H 3.680447 3.306775 3.812359 5.481952 4.815584 40 H 4.748648 6.249581 7.526556 7.422119 9.157966 41 H 4.763141 6.276067 7.146680 6.812115 8.922293 42 H 4.755276 6.271716 7.427394 7.535295 9.185311 11 12 13 14 15 11 C 0.000000 12 Si 3.853988 0.000000 13 C 4.164789 1.880150 0.000000 14 C 5.697378 1.893232 2.982478 0.000000 15 C 3.866423 1.887386 3.028146 3.124347 0.000000 16 C 7.238010 6.850247 8.672278 7.048749 6.674535 17 H 3.752310 4.672023 5.906300 5.684027 5.273069 18 H 5.664445 6.298229 7.857995 6.971809 6.484828 19 H 6.638615 5.057905 6.936789 4.914813 4.798580 20 H 5.146914 2.686849 4.555472 2.638936 2.835443 21 H 4.014415 2.469460 3.485337 3.109051 4.021914 22 H 3.400413 5.670751 5.852536 7.062314 6.570423 23 H 3.176423 5.493946 6.192343 6.860505 6.095835 24 H 4.018816 5.190959 5.778157 6.235680 6.301896 25 H 3.472650 4.871642 4.277028 6.258061 6.007464 26 H 4.051487 3.862469 3.324973 4.874194 5.405061 27 H 3.246814 3.695981 2.680115 5.130936 4.788044 28 H 1.087949 4.865705 4.933410 6.711060 4.894197 29 H 1.086610 3.531142 3.591978 5.424086 3.302971 30 H 1.088611 4.131163 4.829951 5.895650 3.816594 31 H 5.074346 2.430576 1.089166 3.033164 3.223409 32 H 3.590872 2.519274 1.084552 3.962038 3.194698 33 H 4.628772 2.519538 1.085014 3.262399 4.005036 34 H 6.302601 2.465820 3.056169 1.088545 3.341872 35 H 6.072767 2.490038 3.216461 1.089031 4.060404 36 H 6.169480 2.570900 3.983289 1.084846 3.401439 37 H 4.646350 2.461662 3.085296 3.361026 1.088630 38 H 4.444235 2.545578 4.004705 3.354361 1.085598 39 H 3.074967 2.498015 3.326811 4.067669 1.086934 40 H 8.005888 7.233035 9.071079 7.166839 7.228594 41 H 7.373340 7.490403 9.250114 7.855218 7.331840 42 H 7.485084 7.052396 8.892814 7.262215 6.597637 16 17 18 19 20 16 C 0.000000 17 H 4.555009 0.000000 18 H 2.623222 2.415490 0.000000 19 H 2.585663 4.836595 4.114087 0.000000 20 H 4.531933 4.269467 4.837170 2.413799 0.000000 21 H 6.165725 3.076025 4.993442 5.091959 3.244207 22 H 7.930048 3.392602 5.596752 7.990848 6.728984 23 H 6.371173 2.017752 3.979196 6.733904 5.890376 24 H 6.751552 2.309901 4.495446 6.848681 5.750360 25 H 9.290948 4.931718 7.339235 8.669746 6.815025 26 H 8.793544 4.781698 7.141695 7.863159 5.842527 27 H 9.270823 5.375488 7.714239 8.194247 6.068957 28 H 8.004447 4.309949 6.221185 7.620995 6.216987 29 H 7.763873 4.624155 6.465696 6.842007 5.152447 30 H 6.429938 3.419869 4.965604 6.004809 4.846747 31 H 9.252253 6.858311 8.680780 7.297748 4.910596 32 H 9.017629 6.004732 8.034403 7.441586 5.151163 33 H 9.096235 6.040421 8.120686 7.460119 5.082639 34 H 7.921551 6.699784 7.980816 5.636243 3.432663 35 H 7.450892 5.768885 7.183899 5.498130 3.337690 36 H 6.319220 5.663102 6.585502 4.060054 2.049396 37 H 7.600904 6.344972 7.555914 5.558733 3.612959 38 H 5.880738 5.242548 6.053307 3.899919 2.284365 39 H 6.837108 5.093500 6.385702 5.286943 3.549850 40 H 1.079566 5.100239 3.240765 2.756213 4.796325 41 H 1.077521 4.533707 2.251578 3.613244 5.369445 42 H 1.078943 5.254587 3.454897 2.495669 4.654770 21 22 23 24 25 21 H 0.000000 22 H 4.176253 0.000000 23 H 4.017099 1.734875 0.000000 24 H 3.139723 1.744027 1.767616 0.000000 25 H 4.034610 2.469650 3.863074 3.365255 0.000000 26 H 2.863252 3.405567 4.417699 3.407930 1.747591 27 H 3.744434 3.847731 4.794388 4.399864 1.744132 28 H 4.849771 3.179117 3.212374 4.233426 3.371072 29 H 4.330800 4.316057 4.238668 4.912384 3.826067 30 H 4.289489 3.888000 3.148934 4.274965 4.439610 31 H 4.363710 6.939674 7.246667 6.841525 5.292827 32 H 4.010734 5.563575 5.988241 5.804172 3.892534 33 H 3.371547 5.662605 6.230629 5.540303 3.879943 34 H 4.104992 7.903317 7.786195 7.202784 6.856523 35 H 2.903934 6.920614 6.884629 5.993626 6.043125 36 H 3.471660 7.528967 7.099341 6.538007 7.027719 37 H 4.849423 7.439218 7.093281 7.252458 6.600417 38 H 4.347222 7.062016 6.341519 6.619215 6.803942 39 H 4.315723 6.116709 5.631139 6.094953 5.655925 40 H 6.419583 8.483621 7.004023 7.150356 9.791165 41 H 6.614913 7.810537 6.171179 6.697824 9.416177 42 H 6.730166 8.578821 7.005690 7.519534 9.831399 26 27 28 29 30 26 H 0.000000 27 H 1.753760 0.000000 28 H 4.390892 3.491057 0.000000 29 H 4.254629 3.102200 1.750380 0.000000 30 H 4.906975 4.272006 1.753300 1.755889 0.000000 31 H 4.313860 3.631783 5.848518 4.370658 5.675191 32 H 3.394367 2.203718 4.224409 2.876537 4.368393 33 H 2.664612 2.405779 5.295520 4.225232 5.393009 34 H 5.489557 5.534870 7.298050 5.861431 6.548852 35 H 4.480221 5.055216 7.021814 5.902936 6.376139 36 H 5.680576 6.025614 7.224232 5.980597 6.188430 37 H 5.960707 5.186228 5.602904 3.898000 4.696154 38 H 6.169346 5.724274 5.493100 4.043606 4.143945 39 H 5.376054 4.534811 4.039374 2.434258 2.984582 40 H 9.142633 9.770908 8.804973 8.520950 7.273936 41 H 9.081449 9.571675 8.024091 8.010100 6.525281 42 H 9.358344 9.672088 8.276556 7.905265 6.609156 31 32 33 34 35 31 H 0.000000 32 H 1.745465 0.000000 33 H 1.748684 1.759404 0.000000 34 H 2.710857 4.043084 3.415583 0.000000 35 H 3.372743 4.258997 3.122687 1.748089 0.000000 36 H 4.036736 4.897474 4.313063 1.744258 1.750292 37 H 2.913657 3.248480 4.132036 3.215973 4.339658 38 H 4.167031 4.257812 4.916821 3.645753 4.356224 39 H 3.685748 3.138887 4.308116 4.340320 4.907831 40 H 9.615658 9.522721 9.421151 8.041458 7.475520 41 H 9.909846 9.512555 9.644174 8.768424 8.213255 42 H 9.388646 9.207888 9.425982 8.037609 7.797504 36 37 38 39 40 36 H 0.000000 37 H 3.724484 0.000000 38 H 3.275394 1.748304 0.000000 39 H 4.392840 1.747912 1.750503 0.000000 40 H 6.353512 8.119065 6.428772 7.518203 0.000000 41 H 7.201541 8.306409 6.604535 7.363613 1.765908 42 H 6.493122 7.448167 5.700213 6.753471 1.775439 41 42 41 H 0.000000 42 H 1.760543 0.000000 Interatomic angles: C1-C2-N3=121.5126 C2-N3-C4=119.1501 N3-C4-C5=121.5149 C2-C1-C6=121.5006 C1-C6-C7=122.4067 C6-C7-Si8=116.7483 C7-Si8-C9=113.688 C7-Si8-C10=109.419 C9-Si8-C10=103.4477 C7-Si8-C11=109.6594 C9-Si8-C11=108.5308 C10-Si8-C11=112.0151 C6-C7-Si12=113.1658 Si8-C7-Si12=113.5587 C7-Si12-C13=113.7663 C7-Si12-C14=109.9317 C13-Si12-C14=104.4451 C7-Si12-C15=110.1342 C13-Si12-C15=106.9787 C14-Si12-C15=111.4636 C2-N3-C16=121.3262 C4-N3-C16=119.511 C2-C1-H17=117.5384 C6-C1-H17=120.9593 C1-C2-H18=121.4736 N3-C2-H18=117.0138 N3-C4-H19=116.7289 C5-C4-H19=121.7558 C4-C5-H20=117.3308 C6-C7-H21=104.0778 Si8-C7-H21=103.0254 Si12-C7-H21=104.3257 Si8-C9-H22=106.9199 Si8-C9-H23=115.0302 H22-C9-H23=105.8635 Si8-C9-H24=113.1471 H22-C9-H24=106.5164 H23-C9-H24=108.7483 Si8-C10-H25=108.1354 Si8-C10-H26=112.3309 H25-C10-H26=106.8536 Si8-C10-H27=114.2415 H25-C10-H27=107.0401 H26-C10-H27=107.8642 Si8-C11-H28=110.1029 Si8-C11-H29=112.4996 H28-C11-H29=107.2081 Si8-C11-H30=111.8075 H28-C11-H30=107.3243 H29-C11-H30=107.651 Si12-C13-H31=106.8394 Si12-C13-H32=113.643 H31-C13-H32=106.8321 Si12-C13-H33=113.6373 H31-C13-H33=107.0844 H32-C13-H33=108.3772 Si12-C14-H34=108.5464 Si12-C14-H35=110.2904 H34-C14-H35=106.7906 Si12-C14-H36=116.741 H34-C14-H36=106.7488 H35-C14-H36=107.2489 Si12-C15-H37=108.6254 Si12-C15-H38=115.1138 H37-C15-H38=107.0474 Si12-C15-H39=111.3905 H37-C15-H39=106.9177 H38-C15-H39=107.3641 N3-C16-H40=109.0445 N3-C16-H41=108.7767 H40-C16-H41=109.9006 N3-C16-H42=108.9541 H40-C16-H42=110.6778 H41-C16-H42=109.4526 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.695543 1.220801 -0.325972 2 6 0 -3.051786 1.203245 -0.158519 3 7 0 -3.720998 0.055740 0.017048 4 6 0 -3.041901 -1.104742 0.019248 5 6 0 -1.688985 -1.138784 -0.142004 6 6 0 -0.941483 0.039800 -0.317863 7 6 0 0.578659 0.030851 -0.551281 8 14 0 1.567808 1.616376 0.027894 9 6 0 0.827646 3.250012 -0.600911 10 6 0 3.290715 1.593401 -0.735223 11 6 0 1.629643 1.672219 1.906689 12 14 0 1.426976 -1.652853 -0.031365 13 6 0 3.306027 -1.594669 -0.058674 14 6 0 0.978474 -3.011391 -1.271344 15 6 0 0.915578 -2.123274 1.723458 16 6 0 -5.207465 0.039766 0.181052 17 1 0 -1.231225 2.164017 -0.470999 18 1 0 -3.626046 2.104509 -0.161352 19 1 0 -3.615900 -1.997781 0.149822 20 1 0 -1.221424 -2.092579 -0.139877 21 1 0 0.681400 0.060711 -1.645691 22 1 0 1.627525 3.987352 -0.583886 23 1 0 0.031973 3.660843 0.013942 24 1 0 0.480369 3.193956 -1.630876 25 1 0 3.672775 2.611877 -0.739432 26 1 0 3.280233 1.256063 -1.769846 27 1 0 4.006961 0.988499 -0.196331 28 1 0 2.092380 2.599367 2.238204 29 1 0 2.208924 0.855189 2.328136 30 1 0 0.634194 1.631766 2.345458 31 1 0 3.655581 -2.614233 0.098125 32 1 0 3.734038 -0.990552 0.733854 33 1 0 3.717159 -1.258719 -1.004911 34 1 0 1.555301 -3.902929 -1.031844 35 1 0 1.264717 -2.712703 -2.278736 36 1 0 -0.062776 -3.313497 -1.309029 37 1 0 1.518112 -2.970708 2.045828 38 1 0 -0.124986 -2.410414 1.838792 39 1 0 1.108194 -1.313917 2.422934 40 1 0 -5.656539 -0.359698 -0.715733 41 1 0 -5.549241 1.048507 0.344398 42 1 0 -5.459165 -0.567834 1.036382 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5583594 0.3032420 0.2259174 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1418.0336401968 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65534809 A.U. after 12 cycles Convg = 0.2980D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000324919 -0.000102833 0.000234257 2 6 -0.000262711 0.000457848 -0.000109616 3 7 0.001402303 -0.000167728 0.000020276 4 6 -0.000210013 -0.000028037 0.000024840 5 6 -0.000269397 -0.000076760 -0.000119695 6 6 -0.000089338 0.000418319 -0.000596561 7 6 0.000925247 -0.000549704 0.000765840 8 14 -0.000744453 -0.000295713 0.000914433 9 6 0.000225862 -0.000108894 0.000285442 10 6 -0.000040814 -0.000091633 0.000038293 11 6 0.000211896 0.000078740 -0.000153547 12 14 -0.000168216 -0.000135981 -0.000670326 13 6 0.000150418 0.000522580 0.000109284 14 6 -0.000428260 -0.000070340 -0.000071027 15 6 0.000337661 0.000012099 0.000030995 16 6 -0.000780104 0.000089860 0.000001192 17 1 -0.000361328 -0.000433621 -0.000485813 18 1 -0.000066883 -0.000154719 0.000156134 19 1 -0.000068654 0.000112890 -0.000149503 20 1 0.000067405 0.000122061 0.000061206 21 1 0.000119871 0.000106979 -0.000374191 22 1 -0.000029191 -0.000215213 -0.000120109 23 1 0.000591767 0.000543385 0.000291558 24 1 -0.000057230 -0.000065361 -0.000128404 25 1 -0.000031845 -0.000033972 0.000021341 26 1 0.000017695 -0.000030233 -0.000047714 27 1 -0.000061704 -0.000011013 0.000039614 28 1 0.000026258 -0.000021228 -0.000006956 29 1 0.000067240 0.000035137 -0.000079669 30 1 -0.000115441 0.000027360 -0.000088505 31 1 0.000054437 0.000033529 -0.000012534 32 1 -0.000181304 0.000126157 -0.000028245 33 1 0.000085391 0.000007010 0.000094990 34 1 0.000018590 0.000044673 -0.000085548 35 1 0.000074089 -0.000004070 0.000032353 36 1 -0.000220766 -0.000224619 0.000256034 37 1 0.000136280 -0.000002858 0.000203797 38 1 -0.000009497 0.000050765 -0.000249973 39 1 0.000069981 0.000053728 -0.000000346 40 1 0.000119682 0.000127955 -0.000050296 41 1 -0.000204481 -0.000005680 0.000099039 42 1 0.000024472 -0.000140867 -0.000052341 ------------------------------------------------------------------- Cartesian Forces: Max 0.001402303 RMS 0.000288776 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000119( 1) 3 N 2 -0.000017( 2) 1 0.000133( 42) 4 C 3 -0.000330( 3) 2 -0.001530( 43) 1 0.000586( 82) 0 5 C 4 0.000051( 4) 3 -0.000359( 44) 2 0.000076( 83) 0 6 C 1 0.000604( 5) 2 0.001102( 45) 3 0.001675( 84) 0 7 C 6 -0.000943( 6) 1 -0.003290( 46) 2 0.001881( 85) 0 8 Si 7 -0.000585( 7) 6 -0.004356( 47) 1 0.000376( 86) 0 9 C 8 -0.000589( 8) 7 -0.001874( 48) 6 0.002410( 87) 0 10 C 8 -0.000001( 9) 7 0.000091( 49) 6 0.000606( 88) 0 11 C 8 0.000099( 10) 7 0.000268( 50) 6 0.001289( 89) 0 12 Si 7 0.000180( 11) 6 -0.000320( 51) 1 0.002121( 90) 0 13 C 12 -0.000088( 12) 7 0.000803( 52) 6 0.001940( 91) 0 14 C 12 -0.000158( 13) 7 -0.002225( 53) 6 0.000608( 92) 0 15 C 12 0.000261( 14) 7 0.001556( 54) 6 0.000635( 93) 0 16 C 3 -0.000001( 15) 2 -0.002129( 55) 1 -0.000036( 94) 0 17 H 1 0.000550( 16) 2 0.000524( 56) 3 -0.000763( 95) 0 18 H 2 0.000139( 17) 1 0.000198( 57) 6 0.000267( 96) 0 19 H 4 -0.000142( 18) 3 0.000173( 58) 2 -0.000201( 97) 0 20 H 5 0.000033( 19) 4 -0.000166( 59) 3 -0.000220( 98) 0 21 H 7 -0.000036( 20) 6 0.000817( 60) 1 -0.000202( 99) 0 22 H 9 0.000073( 21) 8 0.000065( 61) 7 0.000462( 100) 0 23 H 9 0.000297( 22) 8 -0.001634( 62) 7 -0.000172( 101) 0 24 H 9 0.000040( 23) 8 0.000027( 63) 7 -0.000282( 102) 0 25 H 10 0.000018( 24) 8 -0.000035( 64) 7 -0.000088( 103) 0 26 H 10 0.000038( 25) 8 0.000089( 65) 7 -0.000025( 104) 0 27 H 10 -0.000067( 26) 8 -0.000016( 66) 7 -0.000058( 105) 0 28 H 11 -0.000028( 27) 8 -0.000024( 67) 7 -0.000033( 106) 0 29 H 11 0.000104( 28) 8 -0.000020( 68) 7 0.000063( 107) 0 30 H 11 -0.000082( 29) 8 0.000098( 69) 7 -0.000216( 108) 0 31 H 13 0.000059( 30) 12 -0.000003( 70) 7 -0.000055( 109) 0 32 H 13 0.000200( 31) 12 -0.000082( 71) 7 -0.000167( 110) 0 33 H 13 -0.000083( 32) 12 -0.000137( 72) 7 -0.000133( 111) 0 34 H 14 0.000067( 33) 12 -0.000121( 73) 7 -0.000080( 112) 0 35 H 14 -0.000034( 34) 12 0.000151( 74) 7 0.000008( 113) 0 36 H 14 0.000227( 35) 12 -0.000093( 75) 7 0.000611( 114) 0 37 H 15 0.000007( 36) 12 0.000254( 76) 7 -0.000413( 115) 0 38 H 15 -0.000246( 37) 12 0.000111( 77) 7 0.000078( 116) 0 39 H 15 -0.000009( 38) 12 0.000159( 78) 7 -0.000079( 117) 0 40 H 16 -0.000096( 39) 3 -0.000045( 79) 2 0.000296( 118) 0 41 H 16 0.000221( 40) 3 0.000062( 80) 2 0.000088( 119) 0 42 H 16 -0.000103( 41) 3 -0.000037( 81) 2 -0.000214( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.004356370 RMS 0.000827645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 12 out of a maximum of 130 on scan point 7 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 9 10 11 12 Trust test= 9.05D-01 RLast= 3.08D-01 DXMaxT set to 2.83D-01 Eigenvalues --- 0.00016 0.00183 0.00226 0.00331 0.00411 Eigenvalues --- 0.00478 0.00675 0.02080 0.03555 0.03882 Eigenvalues --- 0.04180 0.05354 0.07484 0.07630 0.07768 Eigenvalues --- 0.07820 0.07864 0.08044 0.08116 0.08186 Eigenvalues --- 0.08283 0.08561 0.08697 0.09142 0.09406 Eigenvalues --- 0.09622 0.10424 0.12239 0.12913 0.15744 Eigenvalues --- 0.16763 0.17306 0.17778 0.18323 0.18491 Eigenvalues --- 0.18630 0.19111 0.19549 0.19839 0.20015 Eigenvalues --- 0.20421 0.20536 0.21036 0.21777 0.22204 Eigenvalues --- 0.23050 0.24291 0.24724 0.26121 0.28275 Eigenvalues --- 0.29927 0.30107 0.30185 0.30590 0.31108 Eigenvalues --- 0.31348 0.31468 0.31724 0.32241 0.32448 Eigenvalues --- 0.32508 0.32787 0.33032 0.33525 0.33689 Eigenvalues --- 0.33754 0.34099 0.34118 0.34368 0.35024 Eigenvalues --- 0.35113 0.35236 0.36053 0.36405 0.37407 Eigenvalues --- 0.37641 0.38312 0.38332 0.38353 0.38402 Eigenvalues --- 0.38437 0.38493 0.38516 0.38539 0.38574 Eigenvalues --- 0.38614 0.38754 0.38905 0.39168 0.39261 Eigenvalues --- 0.39302 0.39510 0.39735 0.39826 0.40285 Eigenvalues --- 0.40707 0.40925 0.41157 0.41249 0.41318 Eigenvalues --- 0.41621 0.43797 0.44606 0.45786 0.47261 Eigenvalues --- 0.48071 0.49062 0.49487 0.51831 0.56217 Eigenvalues --- 0.57899 0.59869 0.61785 0.73934 0.81606 Eigenvalues --- 0.89172 2.11727 3.46755 24.160061000.00000 RFO step: Lambda=-4.73837297D-04. Quartic linear search produced a step of 0.46505. Maximum step size ( 0.283) exceeded in Quadratic search. -- Step size scaled by 0.613 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.58260 -0.00012 0.00002 -0.00088 -0.00086 2.58174 r2 2.53212 -0.00002 -0.00004 0.00136 0.00131 2.53343 r3 2.54089 -0.00033 0.00012 -0.00091 -0.00079 2.54010 r4 2.57554 0.00005 -0.00015 0.00088 0.00073 2.57627 r5 2.64793 0.00060 -0.00014 0.00094 0.00080 2.64873 r6 2.90637 -0.00094 -0.00146 -0.00215 -0.00361 2.90276 r7 3.69718 -0.00059 0.00148 -0.00118 0.00029 3.69747 r8 3.59148 -0.00059 -0.00101 -0.00121 -0.00222 3.58925 r9 3.56116 0.00000 -0.00002 0.00000 -0.00002 3.56114 r10 3.55390 0.00010 0.00032 0.00005 0.00037 3.55427 r11 3.69576 0.00018 0.00024 -0.00060 -0.00037 3.69539 r12 3.55297 -0.00009 0.00025 0.00022 0.00046 3.55343 r13 3.57769 -0.00016 -0.00001 -0.00208 -0.00209 3.57560 r14 3.56664 0.00026 0.00015 0.00120 0.00135 3.56799 r15 2.82622 0.00000 0.00000 0.00013 0.00013 2.82636 r16 2.00550 0.00055 -0.00015 0.00091 0.00076 2.00625 r17 2.01950 0.00014 -0.00002 0.00018 0.00016 2.01966 r18 2.02125 -0.00014 0.00003 -0.00024 -0.00021 2.02104 r19 2.00733 0.00003 0.00027 0.00013 0.00039 2.00773 r20 2.07800 -0.00004 -0.00066 0.00030 -0.00036 2.07764 r21 2.05604 0.00007 0.00031 0.00020 0.00052 2.05656 r22 2.05270 0.00030 -0.00021 -0.00044 -0.00065 2.05205 r23 2.05674 0.00004 -0.00005 0.00026 0.00021 2.05695 r24 2.05562 0.00002 -0.00005 0.00017 0.00013 2.05575 r25 2.05655 0.00004 -0.00005 0.00025 0.00019 2.05674 r26 2.04346 -0.00007 0.00034 -0.00005 0.00029 2.04374 r27 2.05592 -0.00003 0.00007 -0.00014 -0.00007 2.05585 r28 2.05340 0.00010 -0.00040 0.00032 -0.00008 2.05332 r29 2.05718 -0.00008 0.00008 0.00012 0.00020 2.05738 r30 2.05823 0.00006 -0.00006 0.00005 -0.00001 2.05821 r31 2.04951 0.00020 0.00008 0.00071 0.00080 2.05031 r32 2.05038 -0.00008 0.00000 -0.00022 -0.00021 2.05017 r33 2.05705 0.00007 -0.00006 0.00022 0.00016 2.05721 r34 2.05797 -0.00003 -0.00004 0.00018 0.00014 2.05811 r35 2.05006 0.00023 0.00042 0.00003 0.00045 2.05051 r36 2.05721 0.00001 0.00002 0.00006 0.00007 2.05729 r37 2.05148 -0.00025 -0.00014 -0.00053 -0.00068 2.05081 r38 2.05401 -0.00001 -0.00021 0.00026 0.00005 2.05406 r39 2.04008 -0.00010 0.00022 0.00023 0.00045 2.04054 r40 2.03622 0.00022 -0.00004 0.00028 0.00024 2.03646 r41 2.03891 -0.00010 -0.00018 -0.00055 -0.00073 2.03818 a1 2.12079 0.00013 0.00000 -0.00047 -0.00047 2.12033 a2 2.07956 -0.00153 0.00007 0.00028 0.00034 2.07991 a3 2.12084 -0.00036 0.00004 0.00009 0.00013 2.12097 a4 2.12059 0.00110 -0.00004 -0.00027 -0.00031 2.12027 a5 2.13640 -0.00329 -0.00052 -0.00326 -0.00377 2.13263 a6 2.03764 -0.00436 -0.00006 -0.00332 -0.00338 2.03426 a7 1.98423 -0.00187 0.00577 0.00208 0.00785 1.99208 a8 1.90972 0.00009 -0.00273 -0.00270 -0.00543 1.90429 a9 1.91392 0.00027 0.00032 -0.00144 -0.00112 1.91280 a10 1.97512 -0.00032 0.00149 0.00172 0.00321 1.97833 a11 1.98560 0.00080 -0.00063 0.00142 0.00079 1.98639 a12 1.91867 -0.00222 -0.00500 -0.00719 -0.01219 1.90648 a13 1.92221 0.00156 0.00344 0.00489 0.00832 1.93053 a14 2.11754 -0.00213 0.00044 -0.00393 -0.00350 2.11404 a15 2.05143 0.00052 0.00064 0.00132 0.00195 2.05338 a16 2.12011 0.00020 0.00001 0.00094 0.00095 2.12107 a17 2.03730 0.00017 -0.00012 0.00059 0.00047 2.03777 a18 2.04781 -0.00017 0.00013 -0.00005 0.00009 2.04789 a19 1.81650 0.00082 0.00361 -0.00068 0.00293 1.81943 a20 1.86610 0.00006 -0.00284 0.00008 -0.00276 1.86334 a21 2.00766 -0.00163 0.00041 -0.00105 -0.00064 2.00702 a22 1.97479 0.00003 0.00144 -0.00108 0.00036 1.97515 a23 1.88732 -0.00003 0.00108 0.00040 0.00148 1.88880 a24 1.96054 0.00009 0.00048 -0.00148 -0.00101 1.95954 a25 1.99389 -0.00002 -0.00169 0.00113 -0.00057 1.99333 a26 1.92166 -0.00002 -0.00128 0.00134 0.00006 1.92172 a27 1.96349 -0.00002 0.00228 -0.00079 0.00149 1.96498 a28 1.95141 0.00010 -0.00102 -0.00085 -0.00187 1.94954 a29 1.86470 0.00000 0.00083 0.00079 0.00162 1.86632 a30 1.98344 -0.00008 0.00024 0.00010 0.00034 1.98378 a31 1.98335 -0.00014 -0.00081 -0.00132 -0.00213 1.98121 a32 1.89449 -0.00012 0.00186 0.00429 0.00615 1.90064 a33 1.92493 0.00015 -0.00052 -0.00498 -0.00550 1.91943 a34 2.03752 -0.00009 -0.00165 0.00054 -0.00111 2.03641 a35 1.89587 0.00025 -0.00013 -0.00340 -0.00353 1.89234 a36 2.00912 0.00011 -0.00145 0.00400 0.00255 2.01167 a37 1.94413 0.00016 0.00221 0.00000 0.00221 1.94634 a38 1.90319 -0.00005 0.00029 0.00035 0.00065 1.90383 a39 1.89851 0.00006 -0.00005 0.00033 0.00028 1.89879 a40 1.90161 -0.00004 -0.00021 -0.00063 -0.00084 1.90077 d1 -0.00790 0.00059 -0.00106 0.00021 -0.00085 -0.00875 d2 0.00943 0.00008 0.00064 0.00055 0.00119 0.01061 d3 -0.00334 0.00167 -0.00038 -0.00029 -0.00067 -0.00401 d4 3.10490 0.00188 0.00661 0.00337 0.00998 3.11487 d6 5.40240 0.00241 0.00833 0.03220 0.04053 5.44293 d7 3.39382 0.00061 0.00544 0.03237 0.03781 3.43163 d8 1.24305 0.00129 0.00614 0.03352 0.03966 1.28270 d10 3.29669 0.00194 0.00579 0.01396 0.01975 3.31643 d11 1.25956 0.00061 0.00683 0.01478 0.02161 1.28117 d12 5.39257 0.00063 0.00925 0.01332 0.02256 5.41513 d13 3.15651 -0.00004 0.00597 0.01092 0.01688 3.17339 d14 3.12980 -0.00076 -0.00217 0.00226 0.00010 3.12990 d15 3.13779 0.00027 0.00092 -0.00121 -0.00029 3.13750 d16 3.15499 -0.00020 -0.00104 -0.00014 -0.00118 3.15380 d17 3.15276 -0.00022 -0.00219 -0.00120 -0.00340 3.14937 d18 4.84555 -0.00020 0.00919 -0.00278 0.00641 4.85196 d19 3.53671 0.00046 -0.01672 -0.01903 -0.03575 3.50096 d20 1.49087 -0.00017 -0.01408 -0.02155 -0.03563 1.45524 d21 5.57787 -0.00028 -0.01773 -0.02150 -0.03922 5.53865 d22 2.75973 -0.00009 -0.00363 0.01153 0.00790 2.76763 d23 0.70603 -0.00003 -0.00472 0.01276 0.00804 0.71407 d24 4.83765 -0.00006 -0.00378 0.01273 0.00895 4.84661 d25 3.23794 -0.00003 0.00840 -0.00740 0.00100 3.23894 d26 1.15208 0.00006 0.00803 -0.00832 -0.00029 1.15178 d27 5.31852 -0.00022 0.00646 -0.00711 -0.00065 5.31787 d28 3.28759 -0.00005 0.01610 -0.02368 -0.00757 3.28002 d29 1.23568 -0.00017 0.01486 -0.02498 -0.01012 1.22556 d30 5.34487 -0.00013 0.01570 -0.02396 -0.00827 5.33661 d31 3.02303 -0.00008 0.00366 0.05851 0.06217 3.08519 d32 0.98670 0.00001 0.00231 0.05944 0.06175 1.04845 d33 5.12831 0.00061 0.00465 0.06588 0.07053 5.19885 d34 3.29668 -0.00041 0.00574 0.01582 0.02155 3.31824 d35 1.20270 0.00008 0.00731 0.01758 0.02489 1.22759 d36 5.34752 -0.00008 0.00712 0.01326 0.02039 5.36790 d37 1.88056 0.00030 -0.07663 -0.14028 -0.21691 1.66365 d38 6.07201 0.00009 -0.07841 -0.14448 -0.22289 5.84912 d39 3.99065 -0.00021 -0.07634 -0.14198 -0.21832 3.77233 d5 6.81328 0.00038 0.01320 -0.00790 0.00529 6.81858 d9 2.87979 0.00212 0.00000 0.00000 0.00000 2.87979 Item Value Threshold Converged? Maximum Force 0.004356 0.002500 NO RMS Force 0.000808 0.001667 YES Maximum Displacement 0.222891 0.010000 NO RMS Displacement 0.037647 0.006667 NO Predicted change in Energy=-2.388514D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.366200( 1) 3 3 N 2 1.340633( 2) 1 121.486( 42) 4 4 C 3 1.344162( 3) 2 119.170( 43) 1 -0.501( 82) 0 5 5 C 4 1.363304( 4) 3 121.522( 44) 2 0.608( 83) 0 6 6 C 1 1.401648( 5) 2 121.483( 45) 3 -0.230( 84) 0 7 7 C 6 1.536075( 6) 1 122.191( 46) 2 178.469( 85) 0 8 8 Si 7 1.956619( 7) 6 116.554( 47) 1 390.676( 86) 0 9 9 C 8 1.899351( 8) 7 114.138( 48) 6 311.857( 87) 0 10 10 C 8 1.884473( 9) 7 109.108( 49) 6 196.618( 88) 0 11 11 C 8 1.880839( 10) 7 109.595( 50) 6 73.493( 89) 0 12 12 Si 7 1.955518( 11) 6 113.350( 51) 1 165.000( 90) 0 13 13 C 12 1.880394( 12) 7 113.812( 52) 6 190.018( 91) 0 14 14 C 12 1.892128( 13) 7 109.233( 53) 6 73.406( 92) 0 15 15 C 12 1.888101( 14) 7 110.611( 54) 6 310.264( 93) 0 16 16 C 3 1.495643( 15) 2 121.126( 55) 1 181.822( 94) 0 17 17 H 1 1.061664( 16) 2 117.650( 56) 3 179.330( 95) 0 18 18 H 2 1.068756( 17) 1 121.528( 57) 6 179.766( 96) 0 19 19 H 4 1.069491( 18) 3 116.756( 58) 2 180.700( 97) 0 20 20 H 5 1.062443( 19) 4 117.336( 59) 3 180.445( 98) 0 21 21 H 7 1.099439( 20) 6 104.246( 60) 1 277.997( 99) 0 22 22 H 9 1.088284( 21) 8 106.762( 61) 7 200.590(100) 0 23 23 H 9 1.085899( 22) 8 114.994( 62) 7 83.379(101) 0 24 24 H 9 1.088493( 23) 8 113.168( 63) 7 317.341(102) 0 25 25 H 10 1.087854( 24) 8 108.220( 64) 7 158.574(103) 0 26 26 H 10 1.088382( 25) 8 112.273( 65) 7 40.913(104) 0 27 27 H 10 1.081503( 26) 8 114.209( 66) 7 277.690(105) 0 28 28 H 11 1.087909( 27) 8 110.107( 67) 7 185.578(106) 0 29 29 H 11 1.086570( 28) 8 112.585( 68) 7 65.992(107) 0 30 30 H 11 1.088718( 29) 8 111.700( 69) 7 304.692(108) 0 31 31 H 13 1.089160( 30) 12 106.932( 70) 7 187.931(109) 0 32 32 H 13 1.084975( 31) 12 113.662( 71) 7 70.220(110) 0 33 33 H 13 1.084902( 32) 12 113.515( 72) 7 305.765(111) 0 34 34 H 14 1.088629( 33) 12 108.899( 73) 7 176.769(112) 0 35 35 H 14 1.089107( 34) 12 109.975( 74) 7 60.072(113) 0 36 36 H 14 1.085082( 35) 12 116.678( 75) 7 297.872(114) 0 37 37 H 15 1.088669( 36) 12 108.423( 76) 7 190.121(115) 0 38 38 H 15 1.085240( 37) 12 115.260( 77) 7 70.336(116) 0 39 39 H 15 1.086961( 38) 12 111.517( 78) 7 307.558(117) 0 40 40 H 16 1.079805( 39) 3 109.081( 79) 2 95.320(118) 0 41 41 H 16 1.077648( 40) 3 108.793( 80) 2 335.130(119) 0 42 42 H 16 1.078557( 41) 3 108.906( 81) 2 216.138(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.366200 3 7 0 1.143252 0.000000 2.066394 4 6 0 2.314920 -0.010265 1.407714 5 6 0 2.366794 -0.008328 0.045399 6 6 0 1.195313 0.004791 -0.731998 7 6 0 1.214669 -0.029861 -2.267560 8 14 0 -0.295290 0.815497 -3.180662 9 6 0 -1.995570 0.308100 -2.503072 10 6 0 -0.341103 0.228026 -4.970638 11 6 0 -0.143056 2.685783 -3.052548 12 14 0 2.949862 0.448765 -3.031809 13 6 0 2.915180 0.701475 -4.894821 14 6 0 4.164098 -0.977223 -2.762855 15 6 0 3.589146 2.055870 -2.274540 16 6 0 1.134191 -0.040708 3.561456 17 1 0 -0.940354 -0.010998 -0.492690 18 1 0 -0.910990 0.000074 1.925070 19 1 0 3.202525 -0.021533 2.004238 20 1 0 3.328331 -0.024248 -0.406241 21 1 0 1.088820 -1.093493 -2.515785 22 1 0 -2.721972 0.524547 -3.284003 23 1 0 -2.324283 0.860716 -1.628006 24 1 0 -2.073689 -0.757830 -2.296902 25 1 0 -1.348927 0.377394 -5.351960 26 1 0 -0.123953 -0.834575 -5.061750 27 1 0 0.329857 0.761747 -5.629881 28 1 0 -1.026994 3.162481 -3.470829 29 1 0 0.716901 3.072433 -3.592557 30 1 0 -0.057941 3.012788 -2.017594 31 1 0 3.948487 0.819699 -5.218191 32 1 0 2.384059 1.595921 -5.203120 33 1 0 2.506155 -0.143442 -5.438719 34 1 0 5.110558 -0.729190 -3.240144 35 1 0 3.793226 -1.878416 -3.249127 36 1 0 4.388023 -1.238896 -1.733881 37 1 0 4.456554 2.383775 -2.844875 38 1 0 3.900306 1.987338 -1.237126 39 1 0 2.849299 2.849472 -2.340163 40 1 0 1.243533 -1.064325 3.887386 41 1 0 0.199520 0.363473 3.914091 42 1 0 1.945998 0.564772 3.932467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366200 0.000000 3 N 2.361569 1.340633 0.000000 4 C 2.709358 2.315315 1.344162 0.000000 5 C 2.367244 2.710406 2.362530 1.363304 0.000000 6 C 1.401648 2.414794 2.798881 2.414978 1.406019 7 C 2.572575 3.831518 4.334646 3.836480 2.584112 8 Si 3.296792 4.628843 5.501457 5.343058 4.262962 9 C 3.215991 4.364458 5.552220 5.828888 5.062120 10 C 4.987543 6.350107 7.195493 6.913365 5.705191 11 C 4.068408 5.172932 5.922127 5.762313 4.811949 12 Si 4.253815 5.314655 5.427421 4.508129 3.165140 13 C 5.740175 6.941954 7.217362 6.370937 5.020988 14 C 5.091959 5.945063 5.779457 4.663488 3.472081 15 C 4.720392 5.510314 5.390057 4.410393 3.337240 16 C 3.737916 2.471274 1.495643 2.456348 3.725991 17 H 1.061664 2.083233 3.300067 3.769396 3.350638 18 H 2.129742 1.068756 2.059097 3.267148 3.778506 19 H 3.778042 3.265535 2.060323 1.069491 2.129711 20 H 3.353119 3.770931 3.299861 2.077891 1.062443 21 H 2.951344 4.177447 4.711163 4.250947 3.061121 22 H 4.297553 5.413748 6.621318 6.904239 6.104459 23 H 2.965388 3.886952 5.139379 5.612166 5.055861 24 H 3.185946 4.277010 5.473698 5.791626 5.076025 25 H 5.532225 6.862632 7.834881 7.698523 6.564058 26 H 5.131588 6.483088 7.287851 6.962870 5.741906 27 H 5.690749 7.045156 7.776537 7.352838 6.078728 28 H 4.806522 5.869655 6.735880 6.710803 5.825434 29 H 4.781240 5.877335 6.453320 6.087643 5.044597 30 H 3.626422 4.531039 5.215239 5.148015 4.388898 31 H 6.594845 7.721183 7.848977 6.874591 5.558126 32 H 5.941646 7.168450 7.545356 6.803510 5.488248 33 H 5.990080 7.253159 7.629208 6.850399 5.487553 34 H 6.094921 6.918665 6.665627 5.471292 4.340815 35 H 5.336088 6.262448 6.229412 5.230827 4.047942 36 H 4.878110 5.513630 5.148349 3.959408 2.960659 37 H 5.799704 6.578481 6.385994 5.329403 4.294524 38 H 4.548888 5.093055 4.739632 3.674105 2.824750 39 H 4.659867 5.474954 5.517956 4.744496 3.753763 40 H 4.217930 3.005918 2.111600 2.899601 4.139772 41 H 3.935992 2.581408 2.106354 3.300988 4.449954 42 H 4.423819 3.269801 2.108458 2.615558 3.951558 6 7 8 9 10 6 C 0.000000 7 C 1.536075 0.000000 8 Si 2.979109 1.956619 0.000000 9 C 3.662026 3.236560 1.899351 0.000000 10 C 4.514031 3.129467 1.884473 2.971961 0.000000 11 C 3.789973 3.135975 1.880839 3.063839 3.123918 12 Si 2.926548 1.955518 3.269199 4.975606 3.825995 13 C 4.557675 3.213890 3.641216 5.476374 3.291395 14 C 3.728595 3.137187 4.824370 6.297702 5.159823 15 C 3.509529 3.160452 4.177130 5.856277 5.104588 16 C 4.294130 5.829582 6.944973 6.833416 8.662871 17 H 2.149090 2.791889 2.885202 2.292802 4.524185 18 H 3.390656 4.700795 5.206967 4.569425 6.922971 19 H 3.393609 4.711677 6.310191 6.888011 7.827418 20 H 2.157945 2.816399 4.640388 5.731586 5.861920 21 H 2.097490 1.099439 2.449911 3.387933 3.133272 22 H 4.704040 4.103373 2.446246 1.088284 2.932779 23 H 3.731352 3.704907 2.555308 1.085899 3.937827 24 H 3.703632 3.368101 2.533594 1.088493 3.335061 25 H 5.287347 4.031303 2.452881 2.922176 1.087854 26 H 4.603450 3.201089 2.508105 3.369791 1.088382 27 H 5.031029 3.565773 2.528315 3.923053 1.081503 28 H 4.734009 4.082150 2.475464 3.165783 3.366140 29 H 4.221623 3.409929 2.507578 4.023185 3.333037 30 H 3.503062 3.307526 2.497428 3.362355 4.068851 31 H 5.326347 4.111172 4.707567 6.554802 4.337274 32 H 4.892417 3.553611 3.446492 5.303762 3.058054 33 H 4.888098 3.425943 3.723773 5.393278 2.909290 34 H 4.707300 4.075897 5.622525 7.219163 5.799266 35 H 4.078181 3.321082 4.896714 6.232785 4.949078 36 H 3.569864 3.437551 5.314802 6.613253 5.915496 37 H 4.556260 4.082737 5.015204 6.786396 5.673063 38 H 3.391554 3.513336 4.770070 6.259698 5.918095 39 H 3.662523 3.311773 3.838220 5.473378 4.895922 40 H 4.741734 6.241339 7.473888 7.294744 9.090975 41 H 4.765124 6.276787 7.126337 6.782438 8.902192 42 H 4.757556 6.271265 7.462093 7.551027 9.198343 11 12 13 14 15 11 C 0.000000 12 Si 3.817174 0.000000 13 C 4.084636 1.880394 0.000000 14 C 5.661546 1.892128 2.987156 0.000000 15 C 3.864119 1.888101 3.025638 3.125488 0.000000 16 C 7.267059 6.856193 8.673602 7.074906 6.669429 17 H 3.802786 4.668221 5.895041 5.669451 5.288034 18 H 5.707840 6.299060 7.851271 6.977698 6.489549 19 H 6.640297 5.064266 6.942789 4.956122 4.772109 20 H 5.137872 2.694547 4.565601 2.675873 2.808105 21 H 4.011054 2.471501 3.495327 3.087377 4.028438 22 H 3.372732 5.677944 5.865451 7.067168 6.572227 23 H 3.180871 5.473296 6.176520 6.838493 6.067540 24 H 4.019555 5.218432 5.810987 6.259012 6.323378 25 H 3.474202 4.885467 4.300769 6.239543 6.055771 26 H 4.053416 3.900765 3.409347 4.867510 5.469032 27 H 3.250878 3.703022 2.688465 5.093649 4.853456 28 H 1.087909 4.834498 4.860559 6.677260 4.895348 29 H 1.086570 3.490586 3.485651 5.382498 3.319693 30 H 1.088718 4.080408 4.739204 5.856724 3.779280 31 H 4.991293 2.432100 1.089160 3.050261 3.212837 32 H 3.492717 2.520058 1.084975 3.967934 3.200057 33 H 4.551554 2.518095 1.084902 3.256411 4.002733 34 H 6.268787 2.469735 3.099104 1.088629 3.317174 35 H 6.030329 2.484806 3.183569 1.089107 4.058333 36 H 6.137806 2.569265 3.990720 1.085082 3.433074 37 H 4.614190 2.459538 3.067287 3.374695 1.088669 38 H 4.486910 2.547829 4.000331 3.344556 1.085240 39 H 3.080337 2.500376 3.338339 4.068287 1.086961 40 H 8.009283 7.285345 9.112607 7.263814 7.294303 41 H 7.351499 7.471090 9.224206 7.880162 7.256234 42 H 7.592975 7.037211 8.881386 7.219768 6.591680 16 17 18 19 20 16 C 0.000000 17 H 4.554198 0.000000 18 H 2.619578 2.417964 0.000000 19 H 2.589072 4.837169 4.114333 0.000000 20 H 4.533998 4.269581 4.838124 2.413762 0.000000 21 H 6.167922 3.063047 4.991626 5.103671 3.257126 22 H 7.877171 3.354460 5.539781 7.960111 6.722265 23 H 6.301121 1.991001 3.919497 6.672118 5.850463 24 H 6.717523 2.257740 4.444248 6.846925 5.770144 25 H 9.262271 4.891859 7.299955 8.659591 6.818959 26 H 8.750590 4.713926 7.080376 7.852050 5.852235 27 H 9.261294 5.348019 7.693968 8.194238 6.074130 28 H 8.023974 4.352905 6.255397 7.615978 6.206109 29 H 7.813173 4.675811 6.521781 6.861127 5.153795 30 H 6.470766 3.499609 5.034753 6.001073 4.825648 31 H 9.259738 6.849904 8.678277 7.309420 4.924601 32 H 9.003250 5.985153 8.013437 7.431827 5.150402 33 H 9.104723 6.029857 8.119291 7.476457 5.100590 34 H 7.908682 6.684149 7.966826 5.625381 3.421152 35 H 7.538678 5.787225 7.240904 5.603105 3.425794 36 H 6.329587 5.607129 6.557630 4.106205 2.088288 37 H 7.612968 6.355653 7.566038 5.556257 3.608101 38 H 5.898368 5.289567 6.090753 3.876713 2.250334 39 H 6.791453 5.094793 6.360115 5.219316 3.496825 40 H 1.079805 5.006389 3.102515 2.910551 4.885016 41 H 1.077648 4.567194 2.306836 3.579638 5.348370 42 H 1.078557 5.314561 3.537076 2.375011 4.591533 21 22 23 24 25 21 H 0.000000 22 H 4.210742 0.000000 23 H 4.031917 1.735942 0.000000 24 H 3.187796 1.743310 1.769156 0.000000 25 H 4.018708 2.486635 3.879788 3.338772 0.000000 26 H 2.831924 3.428891 4.416567 3.384043 1.747471 27 H 3.703449 3.856561 4.803047 4.381199 1.744500 28 H 4.847895 3.141106 3.221347 4.224040 3.376241 29 H 4.318877 4.291011 4.242635 4.912946 3.824445 30 H 4.292412 3.859040 3.149523 4.284719 4.441840 31 H 4.375042 6.951490 7.227638 6.876710 5.317530 32 H 4.016511 5.558993 5.957386 5.818743 3.929650 33 H 3.384521 5.694060 6.234020 5.587796 3.891074 34 H 4.102657 7.932358 7.771979 7.245960 6.885438 35 H 2.909932 6.944296 6.895998 6.048400 5.996026 36 H 3.393708 7.487632 7.033820 6.504010 6.972481 37 H 4.851940 7.428378 7.055510 7.267327 6.634354 38 H 4.362446 7.084069 6.337789 6.659407 6.861358 39 H 4.321701 6.110251 5.588226 6.103304 5.727757 40 H 6.405106 8.347369 6.845045 7.024480 9.703862 41 H 6.652587 7.770046 6.109965 6.708296 9.394551 42 H 6.713013 8.594708 7.017246 7.530751 9.853539 26 27 28 29 30 26 H 0.000000 27 H 1.754127 0.000000 28 H 4.395790 3.502296 0.000000 29 H 4.257967 3.104797 1.750455 0.000000 30 H 4.906470 4.273897 1.753100 1.756259 0.000000 31 H 4.398394 3.642435 5.770382 4.261531 5.577180 32 H 3.495343 2.257813 4.134032 2.748348 4.256578 33 H 2.745404 2.364780 5.223491 4.117232 5.314177 34 H 5.543417 5.548770 7.271029 5.820718 6.496955 35 H 4.440664 4.963202 6.978130 5.838889 6.346025 36 H 5.621043 5.970771 7.191071 5.959813 6.158239 37 H 6.021077 5.236112 5.573823 3.875343 4.632572 38 H 6.227809 5.791933 5.536124 4.106039 4.162740 39 H 5.460721 4.639874 4.049941 2.483007 2.929637 40 H 9.055928 9.733844 8.784333 8.563857 7.292837 41 H 9.061218 9.553168 7.992235 7.997244 6.501541 42 H 9.334817 9.699960 8.390206 8.026520 6.738826 31 32 33 34 35 31 H 0.000000 32 H 1.746478 0.000000 33 H 1.748312 1.759488 0.000000 34 H 2.768056 4.085733 3.458287 0.000000 35 H 3.343821 4.227867 3.075874 1.748189 0.000000 36 H 4.070801 4.907920 4.297356 1.746621 1.748925 37 H 2.887403 3.236861 4.113260 3.205387 4.332400 38 H 4.149045 4.263956 4.912969 3.585570 4.359319 39 H 3.689341 3.159804 4.321612 4.327826 4.906132 40 H 9.683897 9.540179 9.456135 8.115903 7.621909 41 H 9.882382 9.455933 9.646377 8.746159 8.321808 42 H 9.370672 9.204027 9.414588 7.945761 7.807478 36 37 38 39 40 36 H 0.000000 37 H 3.789821 0.000000 38 H 3.300487 1.746834 0.000000 39 H 4.410215 1.747821 1.750595 0.000000 40 H 6.443364 8.218043 6.529297 7.528523 0.000000 41 H 7.211847 8.239392 6.547350 7.233064 1.768979 42 H 6.428390 7.452786 5.706812 6.736593 1.774668 41 42 41 H 0.000000 42 H 1.758137 0.000000 Interatomic angles: C1-C2-N3=121.4857 C2-N3-C4=119.1698 N3-C4-C5=121.5224 C2-C1-C6=121.4827 C1-C6-C7=122.1905 C6-C7-Si8=116.5543 C7-Si8-C9=114.1377 C7-Si8-C10=109.1077 C9-Si8-C10=103.5218 C7-Si8-C11=109.5954 C9-Si8-C11=108.2884 C10-Si8-C11=112.127 C6-C7-Si12=113.3499 Si8-C7-Si12=113.3683 C7-Si12-C13=113.8116 C7-Si12-C14=109.2334 C13-Si12-C14=104.7113 C7-Si12-C15=110.611 C13-Si12-C15=106.8113 C14-Si12-C15=111.5425 C2-N3-C16=121.1257 C4-N3-C16=119.664 C2-C1-H17=117.6503 C6-C1-H17=120.8655 C1-C2-H18=121.5281 N3-C2-H18=116.9862 N3-C4-H19=116.7557 C5-C4-H19=121.7218 C4-C5-H20=117.3357 C6-C7-H21=104.2457 Si8-C7-H21=102.9606 Si12-C7-H21=104.4845 Si8-C9-H22=106.7616 Si8-C9-H23=114.9936 H22-C9-H23=105.9616 Si8-C9-H24=113.1676 H22-C9-H24=106.4261 H23-C9-H24=108.9047 Si8-C10-H25=108.2201 Si8-C10-H26=112.2732 H25-C10-H26=106.8309 Si8-C10-H27=114.2091 H25-C10-H27=107.0572 H26-C10-H27=107.8787 Si8-C11-H28=110.1065 Si8-C11-H29=112.5851 H28-C11-H29=107.2205 Si8-C11-H30=111.7003 H28-C11-H30=107.3018 H29-C11-H30=107.6792 Si12-C13-H31=106.9324 Si12-C13-H32=113.6624 H31-C13-H32=106.8922 Si12-C13-H33=113.5151 H31-C13-H33=107.0599 H32-C13-H33=108.362 Si12-C14-H34=108.8986 Si12-C14-H35=109.9754 H34-C14-H35=106.7881 Si12-C14-H36=116.6776 H34-C14-H36=106.9351 H35-C14-H36=107.1052 Si12-C15-H37=108.4229 Si12-C15-H38=115.2601 H37-C15-H38=106.9399 Si12-C15-H39=111.5171 H37-C15-H39=106.9049 H38-C15-H39=107.3961 N3-C16-H40=109.0815 N3-C16-H41=108.7927 H40-C16-H41=110.1572 N3-C16-H42=108.906 H40-C16-H42=110.6171 H41-C16-H42=109.2509 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.697376 1.210511 -0.339477 2 6 0 -3.052006 1.192009 -0.163018 3 7 0 -3.717861 0.043897 0.026120 4 6 0 -3.036953 -1.115024 0.032059 5 6 0 -1.684639 -1.148067 -0.137507 6 6 0 -0.941263 0.030370 -0.326094 7 6 0 0.577358 0.028811 -0.556988 8 14 0 1.552962 1.620107 0.029809 9 6 0 0.774183 3.259273 -0.530701 10 6 0 3.251757 1.637803 -0.785680 11 6 0 1.668120 1.632858 1.907076 12 14 0 1.439263 -1.646508 -0.033080 13 6 0 3.317849 -1.564292 -0.027060 14 6 0 1.020991 -2.986121 -1.302187 15 6 0 0.909150 -2.150732 1.707513 16 6 0 -5.205675 0.029058 0.178228 17 1 0 -1.233627 2.152758 -0.495162 18 1 0 -3.628772 2.091753 -0.169409 19 1 0 -3.607805 -2.008119 0.174605 20 1 0 -1.214959 -2.101013 -0.128555 21 1 0 0.684773 0.063049 -1.650632 22 1 0 1.558040 4.012537 -0.480460 23 1 0 -0.031199 3.623885 0.099851 24 1 0 0.431944 3.239617 -1.563804 25 1 0 3.623846 2.659981 -0.774385 26 1 0 3.212044 1.328393 -1.828400 27 1 0 3.990123 1.025885 -0.285661 28 1 0 2.121657 2.561222 2.247647 29 1 0 2.274211 0.818031 2.293527 30 1 0 0.685729 1.563113 2.371134 31 1 0 3.679227 -2.578542 0.137171 32 1 0 3.724353 -0.951706 0.770852 33 1 0 3.739276 -1.224594 -0.967281 34 1 0 1.549373 -3.900262 -1.037101 35 1 0 1.379054 -2.690200 -2.287263 36 1 0 -0.027060 -3.246316 -1.408447 37 1 0 1.538006 -2.977788 2.032658 38 1 0 -0.120482 -2.480771 1.800670 39 1 0 1.056992 -1.342507 2.419130 40 1 0 -5.656608 -0.175165 -0.781424 41 1 0 -5.527030 0.991071 0.542355 42 1 0 -5.476192 -0.730717 0.894362 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5587543 0.3035611 0.2262907 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1418.5714663813 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65555405 A.U. after 12 cycles Convg = 0.5832D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000498661 -0.000655206 0.000814102 2 6 -0.000291629 0.000274076 -0.000174196 3 7 0.002443909 -0.000716392 0.000117616 4 6 -0.000387860 0.000152692 0.000104846 5 6 -0.000227720 -0.000125942 -0.000425754 6 6 0.000137341 0.001187649 -0.000197021 7 6 -0.000130381 0.000165492 0.000408395 8 14 -0.000061272 0.000076356 0.000250479 9 6 -0.000196581 -0.000187203 -0.000361500 10 6 -0.000017175 -0.000068883 0.000061988 11 6 0.000172089 0.000015259 -0.000070633 12 14 -0.000022423 -0.001071254 -0.000400252 13 6 -0.000309278 0.000461567 0.000213592 14 6 -0.000120228 -0.000069738 -0.000182128 15 6 0.000095678 0.000072565 -0.000085249 16 6 -0.001386137 0.000470070 -0.000016631 17 1 0.000539725 -0.000564639 0.000435229 18 1 -0.000129303 -0.000144647 0.000274748 19 1 -0.000120468 -0.000000811 -0.000271964 20 1 0.000082299 -0.000080862 -0.000032206 21 1 0.000408495 0.000140588 -0.000326047 22 1 -0.000000075 -0.000116284 -0.000053895 23 1 0.000205819 0.000607538 0.000012029 24 1 -0.000106641 0.000027117 -0.000085400 25 1 0.000011469 -0.000016984 -0.000043531 26 1 0.000112324 -0.000068976 -0.000022634 27 1 0.000064827 0.000014971 0.000003854 28 1 0.000037808 0.000006856 -0.000041819 29 1 0.000113194 0.000025047 -0.000015252 30 1 -0.000125623 0.000059687 -0.000128259 31 1 0.000059360 0.000107818 0.000041638 32 1 -0.000205399 0.000052397 -0.000069981 33 1 0.000082920 -0.000129292 0.000057003 34 1 0.000048023 0.000031626 -0.000016831 35 1 0.000063888 0.000023421 -0.000004740 36 1 -0.000251005 0.000018566 0.000292942 37 1 0.000072406 0.000007796 0.000105328 38 1 -0.000027163 0.000006744 -0.000141112 39 1 -0.000027026 0.000089006 -0.000020232 40 1 0.000226871 0.000214710 -0.000080431 41 1 -0.000393353 0.000008228 0.000177407 42 1 0.000056956 -0.000300729 -0.000103501 ------------------------------------------------------------------- Cartesian Forces: Max 0.002443909 RMS 0.000365896 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000430( 1) 3 N 2 -0.000026( 2) 1 -0.000642( 42) 4 C 3 -0.000263( 3) 2 -0.002925( 43) 1 -0.000714( 82) 0 5 C 4 0.000452( 4) 3 -0.000401( 44) 2 -0.000448( 83) 0 6 C 1 0.000506( 5) 2 -0.000926( 45) 3 0.000014( 84) 0 7 C 6 0.000615( 6) 1 0.002550( 46) 2 0.000772( 85) 0 8 Si 7 0.000230( 7) 6 0.005039( 47) 1 0.003560( 86) 0 9 C 8 -0.000176( 8) 7 0.002328( 48) 6 0.000963( 87) 0 10 C 8 0.000040( 9) 7 -0.000947( 49) 6 -0.000169( 88) 0 11 C 8 0.000105( 10) 7 0.000036( 50) 6 0.001068( 89) 0 12 Si 7 -0.000495( 11) 6 0.001745( 51) 1 0.000836( 90) 0 13 C 12 -0.000167( 12) 7 -0.000962( 52) 6 0.001389( 91) 0 14 C 12 -0.000157( 13) 7 -0.001106( 53) 6 -0.000316( 92) 0 15 C 12 0.000132( 14) 7 0.000511( 54) 6 -0.000433( 93) 0 16 C 3 -0.000025( 15) 2 -0.003800( 55) 1 -0.000671( 94) 0 17 H 1 -0.000674( 16) 2 -0.000277( 56) 3 -0.001015( 95) 0 18 H 2 0.000254( 17) 1 0.000336( 57) 6 0.000249( 96) 0 19 H 4 -0.000252( 18) 3 0.000320( 58) 2 0.000005( 97) 0 20 H 5 0.000089( 19) 4 -0.000013( 59) 3 0.000142( 98) 0 21 H 7 -0.000109( 20) 6 0.000760( 60) 1 -0.000772( 99) 0 22 H 9 0.000016( 21) 8 0.000016( 61) 7 0.000250( 100) 0 23 H 9 0.000257( 22) 8 -0.001020( 62) 7 0.000584( 101) 0 24 H 9 -0.000035( 23) 8 0.000160( 63) 7 -0.000208( 102) 0 25 H 10 0.000002( 24) 8 0.000099( 64) 7 0.000001( 103) 0 26 H 10 0.000092( 25) 8 0.000012( 65) 7 -0.000185( 104) 0 27 H 10 0.000045( 26) 8 -0.000064( 66) 7 0.000070( 105) 0 28 H 11 -0.000012( 27) 8 0.000024( 67) 7 -0.000105( 106) 0 29 H 11 0.000106( 28) 8 -0.000017( 68) 7 -0.000092( 107) 0 30 H 11 -0.000114( 29) 8 0.000183( 69) 7 -0.000234( 108) 0 31 H 13 0.000056( 30) 12 -0.000095( 70) 7 -0.000213( 109) 0 32 H 13 0.000164( 31) 12 0.000032( 71) 7 -0.000284( 110) 0 33 H 13 0.000041( 32) 12 -0.000205( 72) 7 -0.000232( 111) 0 34 H 14 0.000056( 33) 12 -0.000030( 73) 7 0.000028( 112) 0 35 H 14 -0.000039( 34) 12 0.000079( 74) 7 0.000079( 113) 0 36 H 14 0.000222( 35) 12 -0.000534( 75) 7 0.000329( 114) 0 37 H 15 0.000005( 36) 12 0.000156( 76) 7 -0.000201( 115) 0 38 H 15 -0.000143( 37) 12 0.000002( 77) 7 0.000027( 116) 0 39 H 15 0.000085( 38) 12 0.000061( 78) 7 -0.000061( 117) 0 40 H 16 -0.000205( 39) 3 -0.000045( 79) 2 0.000479( 118) 0 41 H 16 0.000402( 40) 3 0.000107( 80) 2 0.000284( 119) 0 42 H 16 -0.000162( 41) 3 -0.000093( 81) 2 -0.000532( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.005038766 RMS 0.000892859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 13 out of a maximum of 130 on scan point 7 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 12 13 Trust test= 8.62D-01 RLast= 4.12D-01 DXMaxT set to 4.00D-01 Eigenvalues --- 0.00015 0.00183 0.00228 0.00331 0.00412 Eigenvalues --- 0.00477 0.00675 0.02082 0.03554 0.03879 Eigenvalues --- 0.04176 0.05359 0.07484 0.07630 0.07769 Eigenvalues --- 0.07821 0.07864 0.08043 0.08116 0.08186 Eigenvalues --- 0.08284 0.08561 0.08696 0.09142 0.09406 Eigenvalues --- 0.09621 0.10426 0.12239 0.12912 0.15744 Eigenvalues --- 0.16763 0.17306 0.17778 0.18323 0.18491 Eigenvalues --- 0.18631 0.19113 0.19549 0.19839 0.20015 Eigenvalues --- 0.20421 0.20536 0.21037 0.21777 0.22204 Eigenvalues --- 0.23049 0.24291 0.24732 0.26121 0.28275 Eigenvalues --- 0.29927 0.30107 0.30185 0.30590 0.31108 Eigenvalues --- 0.31348 0.31469 0.31724 0.32241 0.32448 Eigenvalues --- 0.32508 0.32787 0.33032 0.33525 0.33689 Eigenvalues --- 0.33754 0.34100 0.34119 0.34368 0.35025 Eigenvalues --- 0.35113 0.35236 0.36054 0.36405 0.37408 Eigenvalues --- 0.37641 0.38312 0.38332 0.38353 0.38402 Eigenvalues --- 0.38437 0.38493 0.38516 0.38539 0.38574 Eigenvalues --- 0.38614 0.38754 0.38905 0.39168 0.39261 Eigenvalues --- 0.39302 0.39510 0.39735 0.39826 0.40285 Eigenvalues --- 0.40707 0.40925 0.41157 0.41249 0.41318 Eigenvalues --- 0.41621 0.43798 0.44606 0.45786 0.47261 Eigenvalues --- 0.48071 0.49062 0.49487 0.51831 0.56216 Eigenvalues --- 0.57899 0.59870 0.61785 0.73949 0.81611 Eigenvalues --- 0.89182 2.11727 3.46755 24.160061000.00000 RFO step: Lambda=-9.07987250D-04. Quartic linear search produced a step of 0.35249. Maximum step size ( 0.400) exceeded in Quadratic search. -- Step size scaled by 0.797 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.58174 -0.00043 -0.00030 -0.00147 -0.00177 2.57997 r2 2.53343 -0.00003 0.00046 0.00205 0.00252 2.53595 r3 2.54010 -0.00026 -0.00028 -0.00218 -0.00245 2.53764 r4 2.57627 0.00045 0.00026 0.00142 0.00168 2.57795 r5 2.64873 0.00051 0.00028 0.00107 0.00135 2.65008 r6 2.90276 0.00062 -0.00127 -0.00153 -0.00280 2.89996 r7 3.69747 0.00023 0.00010 0.00433 0.00444 3.70191 r8 3.58925 -0.00018 -0.00078 -0.00192 -0.00271 3.58655 r9 3.56114 0.00004 -0.00001 0.00273 0.00273 3.56386 r10 3.55427 0.00010 0.00013 0.00051 0.00064 3.55491 r11 3.69539 -0.00049 -0.00013 0.00122 0.00109 3.69649 r12 3.55343 -0.00017 0.00016 0.00023 0.00040 3.55383 r13 3.57560 -0.00016 -0.00074 -0.00129 -0.00203 3.57357 r14 3.56799 0.00013 0.00048 0.00121 0.00168 3.56968 r15 2.82636 -0.00002 0.00005 0.00006 0.00011 2.82647 r16 2.00625 -0.00067 0.00027 -0.00175 -0.00148 2.00477 r17 2.01966 0.00025 0.00006 0.00058 0.00064 2.02030 r18 2.02104 -0.00025 -0.00007 -0.00068 -0.00075 2.02029 r19 2.00773 0.00009 0.00014 0.00009 0.00022 2.00795 r20 2.07764 -0.00011 -0.00013 -0.00269 -0.00281 2.07483 r21 2.05656 0.00002 0.00018 0.00060 0.00078 2.05734 r22 2.05205 0.00026 -0.00023 0.00041 0.00018 2.05224 r23 2.05695 -0.00004 0.00008 -0.00064 -0.00057 2.05639 r24 2.05575 0.00000 0.00004 -0.00059 -0.00055 2.05520 r25 2.05674 0.00009 0.00007 0.00043 0.00050 2.05725 r26 2.04374 0.00005 0.00010 0.00053 0.00063 2.04437 r27 2.05585 -0.00001 -0.00003 -0.00007 -0.00009 2.05576 r28 2.05332 0.00011 -0.00003 -0.00142 -0.00145 2.05187 r29 2.05738 -0.00011 0.00007 0.00095 0.00102 2.05840 r30 2.05821 0.00006 0.00000 0.00033 0.00032 2.05854 r31 2.05031 0.00016 0.00028 -0.00077 -0.00049 2.04981 r32 2.05017 0.00004 -0.00008 0.00043 0.00036 2.05052 r33 2.05721 0.00006 0.00006 0.00022 0.00027 2.05748 r34 2.05811 -0.00004 0.00005 -0.00029 -0.00024 2.05787 r35 2.05051 0.00022 0.00016 0.00048 0.00064 2.05114 r36 2.05729 0.00000 0.00003 0.00003 0.00006 2.05735 r37 2.05081 -0.00014 -0.00024 0.00000 -0.00024 2.05057 r38 2.05406 0.00008 0.00002 -0.00063 -0.00061 2.05345 r39 2.04054 -0.00020 0.00016 0.00008 0.00024 2.04078 r40 2.03646 0.00040 0.00008 0.00078 0.00086 2.03733 r41 2.03818 -0.00016 -0.00026 -0.00094 -0.00120 2.03698 a1 2.12033 -0.00064 -0.00017 0.00079 0.00063 2.12095 a2 2.07991 -0.00292 0.00012 -0.00059 -0.00046 2.07944 a3 2.12097 -0.00040 0.00005 -0.00026 -0.00022 2.12075 a4 2.12027 -0.00093 -0.00011 -0.00004 -0.00015 2.12012 a5 2.13263 0.00255 -0.00133 0.00522 0.00389 2.13652 a6 2.03426 0.00504 -0.00119 0.02364 0.02245 2.05670 a7 1.99208 0.00233 0.00277 0.03441 0.03718 2.02925 a8 1.90429 -0.00095 -0.00192 -0.02089 -0.02280 1.88148 a9 1.91280 0.00004 -0.00039 -0.00345 -0.00384 1.90896 a10 1.97833 0.00174 0.00113 -0.00463 -0.00350 1.97483 a11 1.98639 -0.00096 0.00028 -0.00079 -0.00051 1.98588 a12 1.90648 -0.00111 -0.00430 0.00040 -0.00389 1.90259 a13 1.93053 0.00051 0.00293 0.00239 0.00532 1.93585 a14 2.11404 -0.00380 -0.00123 -0.01008 -0.01132 2.10272 a15 2.05338 -0.00028 0.00069 0.00105 0.00174 2.05513 a16 2.12107 0.00034 0.00034 0.00077 0.00110 2.12217 a17 2.03777 0.00032 0.00017 0.00189 0.00206 2.03983 a18 2.04789 -0.00001 0.00003 -0.00055 -0.00052 2.04738 a19 1.81943 0.00076 0.00103 0.01021 0.01124 1.83067 a20 1.86334 0.00002 -0.00097 -0.01062 -0.01160 1.85174 a21 2.00702 -0.00102 -0.00023 -0.00283 -0.00305 2.00396 a22 1.97515 0.00016 0.00013 0.01014 0.01026 1.98541 a23 1.88880 0.00010 0.00052 0.00653 0.00705 1.89585 a24 1.95954 0.00001 -0.00035 -0.00161 -0.00197 1.95757 a25 1.99333 -0.00006 -0.00020 -0.00335 -0.00355 1.98978 a26 1.92172 0.00002 0.00002 -0.00137 -0.00135 1.92038 a27 1.96498 -0.00002 0.00053 0.01163 0.01216 1.97714 a28 1.94954 0.00018 -0.00066 -0.01105 -0.01171 1.93783 a29 1.86632 -0.00009 0.00057 -0.00254 -0.00197 1.86435 a30 1.98378 0.00003 0.00012 0.00742 0.00754 1.99133 a31 1.98121 -0.00020 -0.00075 -0.00434 -0.00509 1.97612 a32 1.90064 -0.00003 0.00217 0.00467 0.00684 1.90747 a33 1.91943 0.00008 -0.00194 -0.00107 -0.00300 1.91643 a34 2.03641 -0.00053 -0.00039 -0.00566 -0.00605 2.03036 a35 1.89234 0.00016 -0.00125 -0.00308 -0.00432 1.88801 a36 2.01167 0.00000 0.00090 -0.00341 -0.00251 2.00916 a37 1.94634 0.00006 0.00078 0.00721 0.00799 1.95433 a38 1.90383 -0.00004 0.00023 0.00036 0.00059 1.90442 a39 1.89879 0.00011 0.00010 0.00104 0.00114 1.89993 a40 1.90077 -0.00009 -0.00030 -0.00113 -0.00142 1.89935 d1 -0.00875 -0.00071 -0.00030 -0.00563 -0.00593 -0.01468 d2 0.01061 -0.00045 0.00042 0.00314 0.00356 0.01417 d3 -0.00401 0.00001 -0.00024 0.00086 0.00062 -0.00338 d4 3.11487 0.00077 0.00352 0.01047 0.01398 3.12886 d6 5.44293 0.00096 0.01429 0.06585 0.08014 5.52307 d7 3.43163 -0.00017 0.01333 0.05716 0.07049 3.50211 d8 1.28270 0.00107 0.01398 0.05963 0.07361 1.35631 d10 3.31643 0.00139 0.00696 0.00311 0.01007 3.32650 d11 1.28117 -0.00032 0.00762 0.00395 0.01156 1.29273 d12 5.41513 -0.00043 0.00795 0.00710 0.01505 5.43018 d13 3.17339 -0.00067 0.00595 0.00288 0.00883 3.18222 d14 3.12990 -0.00101 0.00003 -0.00933 -0.00930 3.12060 d15 3.13750 0.00025 -0.00010 0.00236 0.00225 3.13976 d16 3.15380 0.00001 -0.00042 0.00280 0.00238 3.15619 d17 3.14937 0.00014 -0.00120 0.00108 -0.00012 3.14925 d18 4.85196 -0.00077 0.00226 0.01727 0.01953 4.87149 d19 3.50096 0.00025 -0.01260 -0.05070 -0.06330 3.43765 d20 1.45524 0.00058 -0.01256 -0.03862 -0.05118 1.40406 d21 5.53865 -0.00021 -0.01383 -0.05228 -0.06611 5.47255 d22 2.76763 0.00000 0.00278 -0.03216 -0.02938 2.73825 d23 0.71407 -0.00019 0.00283 -0.03641 -0.03358 0.68048 d24 4.84661 0.00007 0.00316 -0.02969 -0.02653 4.82007 d25 3.23894 -0.00010 0.00035 -0.02918 -0.02883 3.21011 d26 1.15178 -0.00009 -0.00010 -0.03664 -0.03674 1.11504 d27 5.31787 -0.00023 -0.00023 -0.03880 -0.03902 5.27885 d28 3.28002 -0.00021 -0.00267 -0.02894 -0.03161 3.24841 d29 1.22556 -0.00028 -0.00357 -0.03214 -0.03571 1.18985 d30 5.33661 -0.00023 -0.00291 -0.03403 -0.03695 5.29966 d31 3.08519 0.00003 0.02191 0.04117 0.06309 3.14828 d32 1.04845 0.00008 0.02177 0.03791 0.05968 1.10813 d33 5.19885 0.00033 0.02486 0.04326 0.06812 5.26696 d34 3.31824 -0.00020 0.00760 0.04054 0.04814 3.36637 d35 1.22759 0.00003 0.00877 0.04730 0.05608 1.28367 d36 5.36790 -0.00006 0.00719 0.04318 0.05036 5.41827 d37 1.66365 0.00048 -0.07646 -0.19266 -0.26912 1.39454 d38 5.84912 0.00028 -0.07857 -0.19887 -0.27743 5.57169 d39 3.77233 -0.00053 -0.07696 -0.19794 -0.27490 3.49743 d5 6.81858 0.00356 0.00187 0.05394 0.05581 6.87438 d9 2.87979 0.00084 0.00000 0.00000 0.00000 2.87979 Item Value Threshold Converged? Maximum Force 0.005039 0.002500 NO RMS Force 0.000893 0.001667 YES Maximum Displacement 0.277432 0.010000 NO RMS Displacement 0.049251 0.006667 NO Predicted change in Energy=-4.362371D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.365262( 1) 3 3 N 2 1.341964( 2) 1 121.522( 42) 4 4 C 3 1.342863( 3) 2 119.143( 43) 1 -0.841( 82) 0 5 5 C 4 1.364191( 4) 3 121.510( 44) 2 0.812( 83) 0 6 6 C 1 1.402362( 5) 2 121.474( 45) 3 -0.194( 84) 0 7 7 C 6 1.534594( 6) 1 122.413( 46) 2 179.270( 85) 0 8 8 Si 7 1.958967( 7) 6 117.840( 47) 1 393.873( 86) 0 9 9 C 8 1.897919( 8) 7 116.268( 48) 6 316.448( 87) 0 10 10 C 8 1.885915( 9) 7 107.801( 49) 6 200.656( 88) 0 11 11 C 8 1.881178( 10) 7 109.375( 50) 6 77.711( 89) 0 12 12 Si 7 1.956096( 11) 6 113.149( 51) 1 165.000( 90) 0 13 13 C 12 1.880604( 12) 7 113.782( 52) 6 190.595( 91) 0 14 14 C 12 1.891054( 13) 7 109.010( 53) 6 74.068( 92) 0 15 15 C 12 1.888992( 14) 7 110.916( 54) 6 311.126( 93) 0 16 16 C 3 1.495702( 15) 2 120.477( 55) 1 182.328( 94) 0 17 17 H 1 1.060880( 16) 2 117.750( 56) 3 178.797( 95) 0 18 18 H 2 1.069095( 17) 1 121.591( 57) 6 179.895( 96) 0 19 19 H 4 1.069094( 18) 3 116.874( 58) 2 180.836( 97) 0 20 20 H 5 1.062561( 19) 4 117.306( 59) 3 180.438( 98) 0 21 21 H 7 1.097952( 20) 6 104.890( 60) 1 279.116( 99) 0 22 22 H 9 1.088696( 21) 8 106.097( 61) 7 196.963(100) 0 23 23 H 9 1.085997( 22) 8 114.819( 62) 7 80.447(101) 0 24 24 H 9 1.088193( 23) 8 113.756( 63) 7 313.554(102) 0 25 25 H 10 1.087565( 24) 8 108.624( 64) 7 156.890(103) 0 26 26 H 10 1.088647( 25) 8 112.160( 65) 7 38.989(104) 0 27 27 H 10 1.081834( 26) 8 114.006( 66) 7 276.170(105) 0 28 28 H 11 1.087860( 27) 8 110.029( 67) 7 183.926(106) 0 29 29 H 11 1.085803( 28) 8 113.282( 68) 7 63.887(107) 0 30 30 H 11 1.089257( 29) 8 111.029( 69) 7 302.456(108) 0 31 31 H 13 1.089331( 30) 12 106.820( 70) 7 186.120(109) 0 32 32 H 13 1.084714( 31) 12 114.095( 71) 7 68.174(110) 0 33 33 H 13 1.085090( 32) 12 113.224( 72) 7 303.648(111) 0 34 34 H 14 1.088774( 33) 12 109.290( 73) 7 180.383(112) 0 35 35 H 14 1.088979( 34) 12 109.803( 74) 7 63.491(113) 0 36 36 H 14 1.085418( 35) 12 116.331( 75) 7 301.775(114) 0 37 37 H 15 1.088701( 36) 12 108.175( 76) 7 192.879(115) 0 38 38 H 15 1.085113( 37) 12 115.116( 77) 7 73.549(116) 0 39 39 H 15 1.086639( 38) 12 111.975( 78) 7 310.444(117) 0 40 40 H 16 1.079933( 39) 3 109.115( 79) 2 79.901(118) 0 41 41 H 16 1.078106( 40) 3 108.858( 80) 2 319.234(119) 0 42 42 H 16 1.077924( 41) 3 108.824( 81) 2 200.388(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.365262 3 7 0 1.143947 0.000000 2.066871 4 6 0 2.314547 -0.017214 1.409088 5 6 0 2.366437 -0.018184 0.045885 6 6 0 1.196034 0.004049 -0.732193 7 6 0 1.221298 -0.012363 -2.266490 8 14 0 -0.211278 0.928529 -3.215175 9 6 0 -1.968586 0.679588 -2.542870 10 6 0 -0.300396 0.229452 -4.964467 11 6 0 0.131233 2.778045 -3.186759 12 14 0 2.966277 0.462612 -3.011983 13 6 0 2.942969 0.756222 -4.869379 14 6 0 4.155732 -0.987089 -2.767753 15 6 0 3.632904 2.040547 -2.215728 16 6 0 1.117237 -0.052362 3.561417 17 1 0 -0.938658 -0.019705 -0.493962 18 1 0 -0.910661 -0.001410 1.925315 19 1 0 3.202882 -0.030510 2.003769 20 1 0 3.328220 -0.039539 -0.405286 21 1 0 1.068380 -1.064667 -2.539933 22 1 0 -2.643083 0.999881 -3.335161 23 1 0 -2.216434 1.288428 -1.678419 24 1 0 -2.214238 -0.359367 -2.332173 25 1 0 -1.296021 0.413244 -5.361642 26 1 0 -0.146202 -0.848036 -4.984432 27 1 0 0.403757 0.676448 -5.653473 28 1 0 -0.692510 3.316686 -3.650173 29 1 0 1.036683 3.055044 -3.718171 30 1 0 0.220698 3.143339 -2.164488 31 1 0 3.977345 0.901604 -5.178525 32 1 0 2.395439 1.642793 -5.170726 33 1 0 2.559592 -0.089095 -5.431411 34 1 0 5.130769 -0.724909 -3.175175 35 1 0 3.802490 -1.852342 -3.326710 36 1 0 4.314358 -1.312566 -1.744506 37 1 0 4.475893 2.390427 -2.809212 38 1 0 3.991643 1.926792 -1.197967 39 1 0 2.894885 2.838110 -2.213752 40 1 0 0.953403 -1.072179 3.876674 41 1 0 0.324454 0.585152 3.918325 42 1 0 2.059463 0.310305 3.939045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365262 0.000000 3 N 2.362323 1.341964 0.000000 4 C 2.709789 2.315026 1.342863 0.000000 5 C 2.366952 2.709449 2.362033 1.364191 0.000000 6 C 1.402362 2.414504 2.799551 2.415907 1.405611 7 C 2.574626 3.831625 4.334069 3.834723 2.580399 8 Si 3.353230 4.678377 5.531619 5.353320 4.263261 9 C 3.286846 4.428393 5.603517 5.869304 5.097152 10 C 4.978837 6.341006 7.181816 6.893546 5.681280 11 C 4.229679 5.334383 6.028577 5.805355 4.823382 12 Si 4.252629 5.307833 5.415686 4.494537 3.153019 13 C 5.739668 6.935683 7.205548 6.357065 5.009183 14 C 5.089687 5.943590 5.780898 4.666543 3.472306 15 C 4.719245 5.494117 5.357182 4.371698 3.310167 16 C 3.732914 2.464560 1.495702 2.463190 3.731037 17 H 1.060880 2.082830 3.300833 3.768946 3.348894 18 H 2.129822 1.069095 2.059479 3.266299 3.777818 19 H 3.778158 3.266049 2.060128 1.069094 2.129109 20 H 3.353038 3.770073 3.299117 2.078457 1.062561 21 H 2.954016 4.186347 4.728834 4.271400 3.076773 22 H 4.371378 5.484490 6.672578 6.936893 6.128884 23 H 3.064265 3.979526 5.194170 5.636240 5.067856 24 H 3.235897 4.324699 5.546002 5.884217 5.172441 25 H 5.531514 6.863067 7.829880 7.685330 6.545310 26 H 5.058171 6.407741 7.218346 6.900917 5.683845 27 H 5.708096 7.062807 7.785189 7.349289 6.067726 28 H 4.980335 6.052650 6.859852 6.764126 5.842890 29 H 4.922683 6.020739 6.543050 6.112323 5.037965 30 H 3.822865 4.731641 5.351390 5.209966 4.414202 31 H 6.591608 7.710598 7.831782 6.856076 5.543960 32 H 5.930708 7.152345 7.526474 6.786466 5.474734 33 H 6.004971 7.263210 7.631266 6.845265 5.481159 34 H 6.077172 6.889547 6.625654 5.426547 4.303048 35 H 5.381180 6.317017 6.292038 5.292396 4.098875 36 H 4.835268 5.477880 5.128443 3.952510 2.945389 37 H 5.799951 6.570692 6.371200 5.316221 4.289847 38 H 4.591390 5.120145 4.741420 3.659036 2.823365 39 H 4.619083 5.407825 5.426268 4.649154 3.680167 40 H 4.133660 2.892358 2.112170 3.009093 4.216932 41 H 3.975040 2.639281 2.107571 3.258770 4.419220 42 H 4.455755 3.310896 2.107011 2.563789 3.919035 6 7 8 9 10 6 C 0.000000 7 C 1.534594 0.000000 8 Si 3.000066 1.958967 0.000000 9 C 3.708062 3.275750 1.897919 0.000000 10 C 4.494692 3.106945 1.885915 2.974830 0.000000 11 C 3.854056 3.133928 1.881178 3.037655 3.137177 12 Si 2.922582 1.956096 3.217953 4.961856 3.812835 13 C 4.553445 3.214017 3.565860 5.435245 3.287240 14 C 3.726348 3.132453 4.789630 6.351035 5.114938 15 C 3.505216 3.167469 4.124708 5.773727 5.128984 16 C 4.294703 5.828974 6.974905 6.878980 8.647532 17 H 2.148075 2.794158 2.972075 2.397454 4.522706 18 H 3.391244 4.702829 5.270537 4.641943 6.920608 19 H 3.393246 4.707666 6.309804 6.922445 7.803644 20 H 2.157541 2.811395 4.621761 5.756957 5.833124 21 H 2.103895 1.097952 2.462987 3.502227 3.070286 22 H 4.744043 4.135230 2.435808 1.088696 2.955737 23 H 3.766950 3.722349 2.551822 1.085997 3.948512 24 H 3.784437 3.453640 2.539727 1.088193 3.307336 25 H 5.273480 4.012232 2.459575 2.910114 1.087565 26 H 4.539734 3.155251 2.508124 3.408217 1.088647 27 H 5.029793 3.551687 2.527273 3.912016 1.081834 28 H 4.801539 4.081642 2.474692 3.131897 3.378186 29 H 4.272006 3.398594 2.516442 4.006965 3.365265 30 H 3.585791 3.312108 2.489163 3.317561 4.074575 31 H 5.320824 4.112308 4.626017 6.507693 4.335513 32 H 4.881048 3.542983 3.336065 5.184410 3.050836 33 H 4.893937 3.437098 3.691203 5.425766 2.915311 34 H 4.688463 4.076444 5.592220 7.264521 5.797406 35 H 4.119626 3.342475 4.884262 6.350621 4.883624 36 H 3.533015 3.395588 5.259920 6.639386 5.834545 37 H 4.557004 4.081707 4.926614 6.673022 5.668146 38 H 3.424809 3.546389 4.767620 6.236073 5.957271 39 H 3.621190 3.305884 3.781217 5.331124 4.957959 40 H 4.739070 6.239667 7.460136 7.267547 9.023970 41 H 4.767038 6.278001 7.161825 6.856675 8.911844 42 H 4.760227 6.270191 7.531356 7.640469 9.211297 11 12 13 14 15 11 C 0.000000 12 Si 3.664594 0.000000 13 C 3.850304 1.880604 0.000000 14 C 5.527060 1.891054 2.987768 0.000000 15 C 3.707898 1.888992 3.027765 3.121643 0.000000 16 C 7.383853 6.847900 8.664031 7.082694 6.639598 17 H 4.027806 4.671357 5.900285 5.662046 5.301726 18 H 5.911362 6.294670 7.848078 6.976015 6.477793 19 H 6.653164 5.045485 6.922909 4.958870 4.719995 20 H 5.088821 2.679185 4.550800 2.676542 2.774399 21 H 4.007874 2.481416 3.500863 3.096718 4.040327 22 H 3.298593 5.644291 5.798032 7.105904 6.459422 23 H 3.163160 5.414874 6.089738 6.853402 5.921921 24 H 4.009351 5.289190 5.854805 6.415628 6.321568 25 H 3.515602 4.867291 4.281238 6.197645 6.069530 26 H 4.056730 3.910994 3.482794 4.841449 5.503750 27 H 3.252024 3.686421 2.658715 5.017175 4.909811 28 H 1.087860 4.683988 4.610764 6.542674 4.732375 29 H 1.085803 3.307981 3.200592 5.193322 3.166529 30 H 1.089257 3.929726 4.519460 5.736624 3.586353 31 H 4.720248 2.430818 1.089331 3.067704 3.192804 32 H 3.217383 2.525639 1.084714 3.973561 3.228241 33 H 4.376743 2.514638 1.085090 3.232511 4.003497 34 H 6.104603 2.474240 3.138558 1.088774 3.288143 35 H 5.910854 2.481394 3.150113 1.088979 4.051866 36 H 6.025921 2.564191 3.990667 1.085418 3.453953 37 H 4.378226 2.456934 3.043808 3.392909 1.088701 38 H 4.425233 2.546734 3.993647 3.313888 1.085113 39 H 2.930550 2.507042 3.374748 4.065563 1.086639 40 H 8.086548 7.338995 9.153954 7.376351 7.347527 41 H 7.438301 7.417777 9.171131 7.864749 7.119735 42 H 7.783629 7.011583 8.863846 7.145538 6.584124 16 17 18 19 20 16 C 0.000000 17 H 4.546853 0.000000 18 H 2.606107 2.419508 0.000000 19 H 2.603202 4.836438 4.114394 0.000000 20 H 4.541293 4.267845 4.837485 2.412330 0.000000 21 H 6.184951 3.050597 4.998555 5.125506 3.273298 22 H 7.925276 3.466559 5.628186 7.983808 6.732088 23 H 6.353500 2.178730 4.044209 6.683345 5.841879 24 H 6.776974 2.263072 4.466951 6.946491 5.876566 25 H 9.255355 4.899945 7.308911 8.642126 6.793680 26 H 8.675304 4.634483 7.003268 7.792282 5.804640 27 H 9.271160 5.376547 7.721736 8.183413 6.050503 28 H 8.162886 4.599322 6.491796 7.638381 6.161153 29 H 7.915483 4.873559 6.706936 6.852274 5.079645 30 H 6.618329 3.760268 5.281658 6.028359 4.783534 31 H 9.245370 6.852812 8.670212 7.283817 4.908251 32 H 8.986527 5.979316 7.999218 7.411159 5.139040 33 H 9.107837 6.051526 8.134602 7.463187 5.084799 34 H 7.870352 6.672642 7.939605 5.569596 3.375086 35 H 7.608995 5.819063 7.295444 5.665034 3.470721 36 H 6.321591 5.552434 6.518246 4.114440 2.094415 37 H 7.604781 6.362899 7.559867 5.535908 3.605655 38 H 5.901779 5.347180 6.124168 3.834617 2.221471 39 H 6.698316 5.081421 6.298962 5.109924 3.426251 40 H 1.079933 4.877505 2.903288 3.106928 5.004126 41 H 1.078106 4.629210 2.416952 3.511398 5.301553 42 H 1.077924 5.361827 3.601931 2.273512 4.539311 21 22 23 24 25 21 H 0.000000 22 H 4.320844 0.000000 23 H 4.131496 1.734959 0.000000 24 H 3.363955 1.742827 1.772745 0.000000 25 H 3.966945 2.503067 3.896054 3.258486 0.000000 26 H 2.738195 3.517002 4.447477 3.398536 1.747913 27 H 3.628682 3.842188 4.800101 4.354060 1.744617 28 H 4.850733 3.044923 3.213097 4.191199 3.423935 29 H 4.285005 4.232147 4.226617 4.914029 3.888652 30 H 4.308925 3.763792 3.101060 4.269190 4.469413 31 H 4.392092 6.872970 7.124835 6.930186 5.299096 32 H 4.001561 5.400865 5.795788 5.771928 3.895526 33 H 3.396483 5.713839 6.228398 5.698050 3.888826 34 H 4.125770 7.964500 7.763710 7.402257 6.883289 35 H 2.952085 7.048450 6.986325 6.278463 5.938741 36 H 3.351199 7.502238 7.029992 6.623935 6.894813 37 H 4.860178 7.272555 6.876070 7.248916 6.613558 38 H 4.392626 7.031809 6.259278 6.710134 6.898290 39 H 4.321363 5.941863 5.367838 6.028352 5.775196 40 H 6.417641 8.320980 6.817580 7.006556 9.623558 41 H 6.707043 7.848015 6.186619 6.812181 9.421958 42 H 6.697010 8.689276 7.127126 7.618475 9.888005 26 27 28 29 30 26 H 0.000000 27 H 1.753317 0.000000 28 H 4.407222 3.490826 0.000000 29 H 4.270441 3.131087 1.750197 0.000000 30 H 4.900793 4.276924 1.752500 1.757145 0.000000 31 H 4.483587 3.612035 5.475036 3.926504 5.312456 32 H 3.563547 2.265759 3.827457 2.439382 4.002324 33 H 2.845540 2.298475 5.034711 3.891022 5.156727 34 H 5.579874 5.518188 7.104273 5.598609 6.331953 35 H 4.398731 4.833216 6.857733 5.646712 6.255942 36 H 5.532585 5.876138 7.080273 5.806421 6.065437 37 H 6.048387 5.254506 5.317665 3.618852 4.369122 38 H 6.257694 5.855580 5.466846 4.044276 4.078501 39 H 5.523816 4.765520 3.893808 2.400677 2.692000 40 H 8.931884 9.704818 8.867051 8.644222 7.402911 41 H 9.029652 9.572562 8.110343 8.057525 6.599675 42 H 9.264726 9.741243 8.614401 8.198331 6.975690 31 32 33 34 35 31 H 0.000000 32 H 1.746954 0.000000 33 H 1.747988 1.759073 0.000000 34 H 2.826543 4.131617 3.479341 0.000000 35 H 3.323253 4.194776 3.013901 1.748826 0.000000 36 H 4.099831 4.914812 4.262553 1.748909 1.748353 37 H 2.842321 3.234809 4.086094 3.204389 4.326934 38 H 4.110482 4.290843 4.902716 3.498354 4.341564 39 H 3.702926 3.228300 4.362830 4.314930 4.905381 40 H 9.748676 9.555416 9.496670 8.203631 7.785543 41 H 9.807979 9.381814 9.636805 8.668026 8.398133 42 H 9.335844 9.212834 9.392289 7.817718 7.778584 36 37 38 39 40 36 H 0.000000 37 H 3.856403 0.000000 38 H 3.300952 1.745155 0.000000 39 H 4.411712 1.747736 1.750770 0.000000 40 H 6.553737 8.312559 6.631493 7.493530 0.000000 41 H 7.182501 8.108836 6.436203 7.020349 1.773149 42 H 6.326216 7.463579 5.721472 6.704076 1.771587 41 42 41 H 0.000000 42 H 1.756766 0.000000 Interatomic angles: C1-C2-N3=121.5217 C2-N3-C4=119.1432 N3-C4-C5=121.5101 C2-C1-C6=121.4741 C1-C6-C7=122.4133 C6-C7-Si8=117.8403 C7-Si8-C9=116.2677 C7-Si8-C10=107.801 C9-Si8-C10=103.6622 C7-Si8-C11=109.3752 C9-Si8-C11=106.9891 C10-Si8-C11=112.7716 C6-C7-Si12=113.1493 Si8-C7-Si12=110.5592 C7-Si12-C13=113.7823 C7-Si12-C14=109.0103 C13-Si12-C14=104.7759 C7-Si12-C15=110.916 C13-Si12-C15=106.8747 C14-Si12-C15=111.3437 C2-N3-C16=120.4772 C4-N3-C16=120.3032 C2-C1-H17=117.7501 C6-C1-H17=120.768 C1-C2-H18=121.5913 N3-C2-H18=116.8869 N3-C4-H19=116.8735 C5-C4-H19=121.6164 C4-C5-H20=117.306 C6-C7-H21=104.8896 Si8-C7-H21=103.7609 Si12-C7-H21=105.1918 Si8-C9-H22=106.0971 Si8-C9-H23=114.8186 H22-C9-H23=105.84 Si8-C9-H24=113.7556 H22-C9-H24=106.3757 H23-C9-H24=109.2457 Si8-C10-H25=108.624 Si8-C10-H26=112.1604 H25-C10-H26=106.8717 Si8-C10-H27=114.0059 H25-C10-H27=107.0646 H26-C10-H27=107.7628 Si8-C11-H28=110.0294 Si8-C11-H29=113.2818 H28-C11-H29=107.2558 Si8-C11-H30=111.0295 H28-C11-H30=107.2135 H29-C11-H30=107.7747 Si12-C13-H31=106.8197 Si12-C13-H32=114.0947 H31-C13-H32=106.9407 Si12-C13-H33=113.2235 H31-C13-H33=107.0056 H32-C13-H33=108.3299 Si12-C14-H34=109.2902 Si12-C14-H35=109.8032 H34-C14-H35=106.8431 Si12-C14-H36=116.3308 H34-C14-H36=107.1036 H35-C14-H36=107.0397 Si12-C15-H37=108.1751 Si12-C15-H38=115.1165 H37-C15-H38=106.798 Si12-C15-H39=111.9746 H37-C15-H39=106.918 H38-C15-H39=107.444 N3-C16-H40=109.115 N3-C16-H41=108.8581 H40-C16-H41=110.5003 N3-C16-H42=108.8245 H40-C16-H42=110.3688 H41-C16-H42=109.1382 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.720334 1.226775 -0.395204 2 6 0 -3.071159 1.210288 -0.197866 3 7 0 -3.732349 0.065871 0.034525 4 6 0 -3.050202 -1.090619 0.056559 5 6 0 -1.700055 -1.125798 -0.135494 6 6 0 -0.960808 0.048426 -0.360115 7 6 0 0.555661 0.039940 -0.595123 8 14 0 1.586734 1.584464 0.028483 9 6 0 0.835460 3.292120 -0.320219 10 6 0 3.215584 1.611973 -0.921657 11 6 0 1.831405 1.461243 1.889607 12 14 0 1.411124 -1.628041 -0.036254 13 6 0 3.289941 -1.547980 -0.018819 14 6 0 0.997715 -2.982401 -1.289605 15 6 0 0.866820 -2.114284 1.706042 16 6 0 -5.219304 0.068195 0.196028 17 1 0 -1.261474 2.162518 -0.593443 18 1 0 -3.651759 2.107650 -0.222568 19 1 0 -3.614858 -1.981483 0.231159 20 1 0 -1.228947 -2.077912 -0.111575 21 1 0 0.672217 0.071491 -1.686415 22 1 0 1.645445 4.009087 -0.197166 23 1 0 0.059547 3.599307 0.374752 24 1 0 0.472219 3.411479 -1.339030 25 1 0 3.605965 2.627018 -0.912421 26 1 0 3.086622 1.332541 -1.965898 27 1 0 3.981155 0.973568 -0.501293 28 1 0 2.342723 2.348085 2.257713 29 1 0 2.422692 0.601078 2.188716 30 1 0 0.874452 1.402963 2.406642 31 1 0 3.646322 -2.554311 0.197818 32 1 0 3.698331 -0.896508 0.746300 33 1 0 3.714810 -1.259784 -0.974774 34 1 0 1.466224 -3.914903 -0.979171 35 1 0 1.417577 -2.726508 -2.261258 36 1 0 -0.056401 -3.190504 -1.443435 37 1 0 1.528080 -2.903113 2.060658 38 1 0 -0.146000 -2.496165 1.782421 39 1 0 0.956948 -1.287773 2.405713 40 1 0 -5.680918 0.107292 -0.779492 41 1 0 -5.504685 0.926001 0.783427 42 1 0 -5.514205 -0.829403 0.714941 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5672110 0.3014434 0.2266828 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1420.2746385336 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65547737 A.U. after 16 cycles Convg = 0.4861D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000206116 -0.002059314 0.000005557 2 6 -0.000769432 0.000283705 -0.000169896 3 7 0.002184084 -0.002009424 -0.000129007 4 6 -0.000341088 0.000307332 0.000229721 5 6 -0.000667640 0.000372095 -0.000582894 6 6 0.001203132 0.002186190 0.000129740 7 6 0.000204187 0.003138303 -0.000009599 8 14 -0.001469810 -0.000732111 0.000543338 9 6 0.000869791 -0.000250341 0.001067996 10 6 0.000255574 0.000152998 -0.000272665 11 6 0.000259171 0.000269374 -0.000190213 12 14 0.000899369 -0.002541585 -0.000455125 13 6 -0.000066806 0.000437409 -0.000081009 14 6 0.000197035 -0.000143072 -0.000024434 15 6 0.000025913 0.000295958 0.000045876 16 6 -0.001172497 0.001263446 0.000021682 17 1 -0.001958245 0.000617394 -0.001496618 18 1 -0.000106265 -0.000107299 0.000259289 19 1 -0.000112904 -0.000138070 -0.000197177 20 1 -0.000178187 -0.000154546 0.000272873 21 1 0.000103355 0.000238450 -0.000160075 22 1 -0.000064054 -0.000260164 -0.000164166 23 1 0.001218431 -0.000463405 0.001348737 24 1 -0.000060955 0.000055119 0.000112566 25 1 -0.000078322 -0.000042142 0.000089233 26 1 0.000025375 -0.000024375 0.000034754 27 1 -0.000437850 -0.000209103 -0.000039309 28 1 -0.000083911 -0.000165695 -0.000011398 29 1 -0.000498082 0.000159892 0.000222335 30 1 -0.000114944 0.000295846 -0.000475019 31 1 0.000050466 0.000051998 0.000069793 32 1 0.000257535 -0.000242829 -0.000107456 33 1 0.000235652 -0.000111199 0.000145339 34 1 -0.000045357 -0.000007676 -0.000006520 35 1 0.000061223 -0.000018457 0.000002215 36 1 -0.000008212 -0.000083713 0.000017225 37 1 0.000060587 0.000039041 0.000028589 38 1 0.000065606 -0.000020375 -0.000109016 39 1 0.000393999 -0.000193249 0.000112098 40 1 0.000257182 0.000283350 -0.000151931 41 1 -0.000549038 -0.000019379 0.000161023 42 1 0.000162051 -0.000450375 -0.000086452 ------------------------------------------------------------------- Cartesian Forces: Max 0.003138303 RMS 0.000689193 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000373( 1) 3 N 2 -0.000598( 2) 1 -0.001310( 42) 4 C 3 -0.001002( 3) 2 -0.004303( 43) 1 0.001073( 82) 0 5 C 4 0.000277( 4) 3 -0.001871( 44) 2 0.000472( 83) 0 6 C 1 0.001981( 5) 2 0.002525( 45) 3 -0.002035( 84) 0 7 C 6 -0.001693( 6) 1 -0.011577( 46) 2 -0.001851( 85) 0 8 Si 7 -0.001549( 7) 6 -0.018050( 47) 1 -0.009689( 86) 0 9 C 8 -0.000859( 8) 7 -0.012177( 48) 6 0.003535( 87) 0 10 C 8 0.000231( 9) 7 0.000754( 49) 6 0.001175( 88) 0 11 C 8 0.000463( 10) 7 0.003731( 50) 6 0.000495( 89) 0 12 Si 7 0.001419( 11) 6 -0.001788( 51) 1 0.011851( 90) 0 13 C 12 -0.000011( 12) 7 0.002129( 52) 6 -0.000695( 91) 0 14 C 12 0.000321( 13) 7 0.000178( 53) 6 0.000227( 92) 0 15 C 12 0.000327( 14) 7 0.001629( 54) 6 0.001219( 93) 0 16 C 3 -0.000070( 15) 2 -0.003379( 55) 1 -0.002082( 94) 0 17 H 1 0.002418( 16) 2 0.000840( 56) 3 0.001168( 95) 0 18 H 2 0.000226( 17) 1 0.000334( 57) 6 0.000184( 96) 0 19 H 4 -0.000202( 18) 3 0.000206( 58) 2 0.000252( 97) 0 20 H 5 -0.000274( 19) 4 -0.000347( 59) 3 0.000283( 98) 0 21 H 7 -0.000203( 20) 6 0.000454( 60) 1 -0.000128( 99) 0 22 H 9 0.000083( 21) 8 0.000026( 61) 7 0.000599( 100) 0 23 H 9 0.000536( 22) 8 -0.001842( 62) 7 -0.002901( 101) 0 24 H 9 -0.000017( 23) 8 0.000216( 63) 7 0.000170( 102) 0 25 H 10 0.000032( 24) 8 -0.000160( 64) 7 -0.000183( 103) 0 26 H 10 0.000027( 25) 8 -0.000077( 65) 7 -0.000034( 104) 0 27 H 10 -0.000346( 26) 8 0.000617( 66) 7 -0.000301( 105) 0 28 H 11 -0.000014( 27) 8 -0.000380( 67) 7 0.000031( 106) 0 29 H 11 -0.000483( 28) 8 0.000583( 68) 7 0.000176( 107) 0 30 H 11 -0.000356( 29) 8 0.000861( 69) 7 -0.000301( 108) 0 31 H 13 0.000035( 30) 12 -0.000154( 70) 7 -0.000113( 109) 0 32 H 13 -0.000299( 31) 12 0.000420( 71) 7 0.000142( 110) 0 33 H 13 -0.000072( 32) 12 -0.000302( 72) 7 -0.000470( 111) 0 34 H 14 -0.000040( 33) 12 -0.000022( 73) 7 -0.000041( 112) 0 35 H 14 -0.000006( 34) 12 0.000120( 74) 7 0.000048( 113) 0 36 H 14 0.000040( 35) 12 0.000099( 75) 7 0.000107( 114) 0 37 H 15 0.000044( 36) 12 0.000113( 76) 7 -0.000063( 115) 0 38 H 15 -0.000078( 37) 12 -0.000015( 77) 7 0.000189( 116) 0 39 H 15 -0.000409( 38) 12 0.000394( 78) 7 0.000055( 117) 0 40 H 16 -0.000351( 39) 3 -0.000111( 79) 2 0.000402( 118) 0 41 H 16 0.000446( 40) 3 0.000059( 80) 2 0.000691( 119) 0 42 H 16 -0.000040( 41) 3 -0.000130( 81) 2 -0.000926( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.018050065 RMS 0.002856185 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 14 out of a maximum of 130 on scan point 7 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 12 14 13 Trust test=-1.76D-01 RLast= 5.40D-01 DXMaxT set to 2.00D-01 Eigenvalues --- 0.00057 0.00183 0.00230 0.00331 0.00413 Eigenvalues --- 0.00476 0.00677 0.02084 0.03552 0.03877 Eigenvalues --- 0.04178 0.05528 0.07489 0.07633 0.07769 Eigenvalues --- 0.07829 0.07867 0.08044 0.08116 0.08190 Eigenvalues --- 0.08286 0.08561 0.08697 0.09143 0.09413 Eigenvalues --- 0.09621 0.10436 0.12273 0.12911 0.15744 Eigenvalues --- 0.16764 0.17312 0.17778 0.18322 0.18491 Eigenvalues --- 0.18633 0.19121 0.19551 0.19840 0.20017 Eigenvalues --- 0.20423 0.20536 0.21044 0.21777 0.22204 Eigenvalues --- 0.23050 0.24292 0.24767 0.26122 0.28275 Eigenvalues --- 0.29927 0.30107 0.30185 0.30590 0.31108 Eigenvalues --- 0.31350 0.31470 0.31724 0.32242 0.32448 Eigenvalues --- 0.32510 0.32787 0.33033 0.33526 0.33690 Eigenvalues --- 0.33754 0.34100 0.34120 0.34369 0.35027 Eigenvalues --- 0.35114 0.35240 0.36055 0.36405 0.37411 Eigenvalues --- 0.37641 0.38312 0.38332 0.38353 0.38402 Eigenvalues --- 0.38437 0.38493 0.38516 0.38539 0.38574 Eigenvalues --- 0.38614 0.38754 0.38907 0.39168 0.39262 Eigenvalues --- 0.39303 0.39510 0.39736 0.39827 0.40287 Eigenvalues --- 0.40707 0.40926 0.41157 0.41249 0.41318 Eigenvalues --- 0.41621 0.43799 0.44607 0.45786 0.47262 Eigenvalues --- 0.48074 0.49062 0.49487 0.51831 0.56216 Eigenvalues --- 0.57902 0.59872 0.61786 0.74002 0.81638 Eigenvalues --- 0.89221 2.11728 3.46756 24.160061000.00000 RFO step: Lambda=-1.00160189D-03. Quartic linear search produced a step of -0.52233. Maximum step size ( 0.200) exceeded in Quadratic search. -- Step size scaled by 0.322 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57997 -0.00037 0.00093 -0.00133 -0.00040 2.57957 r2 2.53595 -0.00060 -0.00131 0.00188 0.00057 2.53651 r3 2.53764 -0.00100 0.00128 -0.00138 -0.00010 2.53754 r4 2.57795 0.00028 -0.00088 0.00123 0.00035 2.57830 r5 2.65008 0.00198 -0.00071 0.00161 0.00090 2.65098 r6 2.89996 -0.00169 0.00146 -0.00215 -0.00069 2.89927 r7 3.70191 -0.00155 -0.00232 -0.00221 -0.00453 3.69738 r8 3.58655 -0.00086 0.00141 -0.00125 0.00017 3.58671 r9 3.56386 0.00023 -0.00142 0.00068 -0.00074 3.56312 r10 3.55491 0.00046 -0.00033 0.00006 -0.00027 3.55464 r11 3.69649 0.00142 -0.00057 -0.00152 -0.00209 3.69439 r12 3.55383 -0.00001 -0.00021 -0.00010 -0.00031 3.55352 r13 3.57357 0.00032 0.00106 -0.00086 0.00020 3.57378 r14 3.56968 0.00033 -0.00088 0.00059 -0.00029 3.56939 r15 2.82647 -0.00007 -0.00006 0.00009 0.00003 2.82649 r16 2.00477 0.00242 0.00077 0.00096 0.00173 2.00651 r17 2.02030 0.00023 -0.00033 0.00027 -0.00007 2.02023 r18 2.02029 -0.00020 0.00039 -0.00033 0.00007 2.02036 r19 2.00795 -0.00027 -0.00012 0.00033 0.00022 2.00817 r20 2.07483 -0.00020 0.00147 0.00079 0.00226 2.07708 r21 2.05734 0.00008 -0.00041 0.00007 -0.00033 2.05700 r22 2.05224 0.00054 -0.00010 -0.00018 -0.00028 2.05196 r23 2.05639 -0.00002 0.00030 0.00018 0.00048 2.05687 r24 2.05520 0.00003 0.00029 -0.00002 0.00026 2.05546 r25 2.05725 0.00003 -0.00026 0.00016 -0.00010 2.05715 r26 2.04437 -0.00035 -0.00033 0.00034 0.00001 2.04438 r27 2.05576 -0.00001 0.00005 0.00011 0.00016 2.05591 r28 2.05187 -0.00048 0.00076 -0.00010 0.00066 2.05253 r29 2.05840 -0.00036 -0.00053 -0.00023 -0.00076 2.05764 r30 2.05854 0.00004 -0.00017 0.00004 -0.00013 2.05841 r31 2.04981 -0.00030 0.00026 0.00009 0.00034 2.05016 r32 2.05052 -0.00007 -0.00019 0.00020 0.00001 2.05054 r33 2.05748 -0.00004 -0.00014 0.00007 -0.00008 2.05741 r34 2.05787 -0.00001 0.00013 0.00000 0.00012 2.05800 r35 2.05114 0.00004 -0.00033 0.00031 -0.00002 2.05112 r36 2.05735 0.00004 -0.00003 -0.00005 -0.00008 2.05726 r37 2.05057 -0.00008 0.00012 0.00012 0.00024 2.05081 r38 2.05345 -0.00041 0.00032 0.00000 0.00032 2.05377 r39 2.04078 -0.00035 -0.00013 -0.00004 -0.00017 2.04061 r40 2.03733 0.00045 -0.00045 0.00045 -0.00001 2.03732 r41 2.03698 -0.00004 0.00063 -0.00045 0.00018 2.03716 a1 2.12095 -0.00131 -0.00033 -0.00042 -0.00075 2.12020 a2 2.07944 -0.00430 0.00024 0.00031 0.00055 2.07999 a3 2.12075 -0.00187 0.00011 0.00009 0.00021 2.12096 a4 2.12012 0.00252 0.00008 -0.00040 -0.00032 2.11980 a5 2.13652 -0.01158 -0.00203 -0.00329 -0.00532 2.13119 a6 2.05670 -0.01805 -0.01172 -0.00077 -0.01249 2.04421 a7 2.02925 -0.01218 -0.01942 -0.00622 -0.02564 2.00362 a8 1.88148 0.00075 0.01191 -0.00494 0.00697 1.88845 a9 1.90896 0.00373 0.00201 0.00557 0.00758 1.91654 a10 1.97483 -0.00179 0.00183 0.00514 0.00697 1.98179 a11 1.98588 0.00213 0.00027 -0.00299 -0.00272 1.98315 a12 1.90259 0.00018 0.00203 -0.00328 -0.00124 1.90134 a13 1.93585 0.00163 -0.00278 0.00113 -0.00165 1.93420 a14 2.10272 -0.00338 0.00591 -0.00549 0.00042 2.10315 a15 2.05513 0.00084 -0.00091 0.00111 0.00020 2.05533 a16 2.12217 0.00033 -0.00058 0.00128 0.00070 2.12287 a17 2.03983 0.00021 -0.00107 0.00082 -0.00025 2.03957 a18 2.04738 -0.00035 0.00027 -0.00001 0.00026 2.04763 a19 1.83067 0.00045 -0.00587 -0.00366 -0.00953 1.82114 a20 1.85174 0.00003 0.00606 0.00239 0.00845 1.86020 a21 2.00396 -0.00184 0.00160 -0.00188 -0.00029 2.00367 a22 1.98541 0.00022 -0.00536 -0.00185 -0.00721 1.97820 a23 1.89585 -0.00016 -0.00368 0.00207 -0.00161 1.89423 a24 1.95757 -0.00008 0.00103 -0.00068 0.00035 1.95791 a25 1.98978 0.00062 0.00185 -0.00082 0.00104 1.99081 a26 1.92038 -0.00038 0.00070 -0.00138 -0.00068 1.91969 a27 1.97714 0.00058 -0.00635 0.00041 -0.00594 1.97120 a28 1.93783 0.00086 0.00612 0.00161 0.00772 1.94555 a29 1.86435 -0.00015 0.00103 0.00138 0.00241 1.86676 a30 1.99133 0.00042 -0.00394 0.00130 -0.00264 1.98869 a31 1.97612 -0.00030 0.00266 -0.00286 -0.00021 1.97592 a32 1.90747 -0.00002 -0.00357 0.00187 -0.00170 1.90577 a33 1.91643 0.00012 0.00157 0.00005 0.00162 1.91805 a34 2.03036 0.00010 0.00316 -0.00257 0.00059 2.03095 a35 1.88801 0.00011 0.00226 0.00037 0.00263 1.89064 a36 2.00916 -0.00001 0.00131 -0.00157 -0.00026 2.00890 a37 1.95433 0.00039 -0.00417 0.00109 -0.00308 1.95125 a38 1.90442 -0.00011 -0.00031 0.00004 -0.00027 1.90415 a39 1.89993 0.00006 -0.00060 0.00059 0.00000 1.89993 a40 1.89935 -0.00013 0.00074 -0.00052 0.00022 1.89957 d1 -0.01468 0.00107 0.00310 0.00147 0.00456 -0.01011 d2 0.01417 0.00047 -0.00186 -0.00115 -0.00301 0.01116 d3 -0.00338 -0.00203 -0.00033 0.00041 0.00008 -0.00330 d4 3.12886 -0.00185 -0.00730 -0.00110 -0.00840 3.12046 d6 5.52307 0.00354 -0.04186 0.02426 -0.01760 5.50547 d7 3.50211 0.00117 -0.03682 0.02512 -0.01170 3.49042 d8 1.35631 0.00050 -0.03845 0.02476 -0.01369 1.34262 d10 3.32650 -0.00070 -0.00526 0.00448 -0.00078 3.32572 d11 1.29273 0.00023 -0.00604 0.00352 -0.00252 1.29021 d12 5.43018 0.00122 -0.00786 0.00601 -0.00185 5.42833 d13 3.18222 -0.00208 -0.00461 -0.00071 -0.00532 3.17690 d14 3.12060 0.00117 0.00486 0.00328 0.00813 3.12874 d15 3.13976 0.00018 -0.00118 -0.00014 -0.00132 3.13844 d16 3.15619 0.00025 -0.00124 -0.00126 -0.00251 3.15368 d17 3.14925 0.00028 0.00006 -0.00069 -0.00062 3.14862 d18 4.87149 -0.00013 -0.01020 -0.01129 -0.02149 4.85000 d19 3.43765 0.00060 0.03307 -0.02083 0.01224 3.44989 d20 1.40406 -0.00290 0.02673 -0.02464 0.00209 1.40615 d21 5.47255 0.00017 0.03453 -0.02094 0.01359 5.48613 d22 2.73825 -0.00018 0.01535 -0.01145 0.00390 2.74215 d23 0.68048 -0.00003 0.01754 -0.01211 0.00543 0.68591 d24 4.82007 -0.00030 0.01386 -0.01020 0.00366 4.82373 d25 3.21011 0.00003 0.01506 -0.01269 0.00237 3.21248 d26 1.11504 0.00018 0.01919 -0.01204 0.00715 1.12219 d27 5.27885 -0.00030 0.02038 -0.01334 0.00704 5.28589 d28 3.24841 -0.00011 0.01651 -0.02431 -0.00780 3.24061 d29 1.18985 0.00014 0.01865 -0.02662 -0.00797 1.18189 d30 5.29966 -0.00047 0.01930 -0.02522 -0.00592 5.29374 d31 3.14828 -0.00004 -0.03295 0.02121 -0.01174 3.13654 d32 1.10813 0.00005 -0.03117 0.02021 -0.01097 1.09716 d33 5.26696 0.00011 -0.03558 0.02272 -0.01286 5.25410 d34 3.36637 -0.00006 -0.02514 0.01317 -0.01198 3.35440 d35 1.28367 0.00019 -0.02929 0.01506 -0.01423 1.26943 d36 5.41827 0.00005 -0.02631 0.01453 -0.01177 5.40649 d37 1.39454 0.00040 0.14057 -0.09996 0.04061 1.43514 d38 5.57169 0.00069 0.14491 -0.10268 0.04223 5.61392 d39 3.49743 -0.00093 0.14359 -0.10308 0.04051 3.53793 d5 6.87438 -0.00969 -0.02915 -0.02416 -0.05331 6.82107 d9 2.87979 0.01185 0.00000 0.00000 0.00000 2.87979 Item Value Threshold Converged? Maximum Force 0.018050 0.002500 NO RMS Force 0.002654 0.001667 NO Maximum Displacement 0.053310 0.010000 NO RMS Displacement 0.010079 0.006667 NO Predicted change in Energy=-7.201498D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.365050( 1) 3 3 N 2 1.342265( 2) 1 121.479( 42) 4 4 C 3 1.342810( 3) 2 119.175( 43) 1 -0.579( 82) 0 5 5 C 4 1.364377( 4) 3 121.522( 44) 2 0.640( 83) 0 6 6 C 1 1.402840( 5) 2 121.456( 45) 3 -0.189( 84) 0 7 7 C 6 1.534229( 6) 1 122.108( 46) 2 178.789( 85) 0 8 8 Si 7 1.956571( 7) 6 117.125( 47) 1 390.819( 86) 0 9 9 C 8 1.898007( 8) 7 114.799( 48) 6 315.440( 87) 0 10 10 C 8 1.885523( 9) 7 108.200( 49) 6 199.986( 88) 0 11 11 C 8 1.881032( 10) 7 109.809( 50) 6 76.927( 89) 0 12 12 Si 7 1.954988( 11) 6 113.548( 51) 1 165.000( 90) 0 13 13 C 12 1.880440( 12) 7 113.626( 52) 6 190.550( 91) 0 14 14 C 12 1.891161( 13) 7 108.939( 53) 6 73.924( 92) 0 15 15 C 12 1.888840( 14) 7 110.821( 54) 6 311.020( 93) 0 16 16 C 3 1.495717( 15) 2 120.501( 55) 1 182.023( 94) 0 17 17 H 1 1.061798( 16) 2 117.761( 56) 3 179.263( 95) 0 18 18 H 2 1.069058( 17) 1 121.632( 57) 6 179.819( 96) 0 19 19 H 4 1.069129( 18) 3 116.859( 58) 2 180.693( 97) 0 20 20 H 5 1.062675( 19) 4 117.321( 59) 3 180.403( 98) 0 21 21 H 7 1.099146( 20) 6 104.343( 60) 1 277.884( 99) 0 22 22 H 9 1.088520( 21) 8 106.581( 61) 7 197.664(100) 0 23 23 H 9 1.085850( 22) 8 114.802( 62) 7 80.566(101) 0 24 24 H 9 1.088446( 23) 8 113.342( 63) 7 314.332(102) 0 25 25 H 10 1.087704( 24) 8 108.532( 64) 7 157.114(103) 0 26 26 H 10 1.088595( 25) 8 112.180( 65) 7 39.300(104) 0 27 27 H 10 1.081842( 26) 8 114.065( 66) 7 276.379(105) 0 28 28 H 11 1.087942( 27) 8 109.990( 67) 7 184.062(106) 0 29 29 H 11 1.086150( 28) 8 112.941( 68) 7 64.297(107) 0 30 30 H 11 1.088856( 29) 8 111.472( 69) 7 302.859(108) 0 31 31 H 13 1.089264( 30) 12 106.958( 70) 7 185.673(109) 0 32 32 H 13 1.084897( 31) 12 113.943( 71) 7 67.717(110) 0 33 33 H 13 1.085098( 32) 12 113.212( 72) 7 303.309(111) 0 34 34 H 14 1.088734( 33) 12 109.193( 73) 7 179.711(112) 0 35 35 H 14 1.089044( 34) 12 109.896( 74) 7 62.863(113) 0 36 36 H 14 1.085408( 35) 12 116.365( 75) 7 301.038(114) 0 37 37 H 15 1.088658( 36) 12 108.326( 76) 7 192.193(115) 0 38 38 H 15 1.085241( 37) 12 115.101( 77) 7 72.733(116) 0 39 39 H 15 1.086806( 38) 12 111.798( 78) 7 309.769(117) 0 40 40 H 16 1.079845( 39) 3 109.100( 79) 2 82.228(118) 0 41 41 H 16 1.078103( 40) 3 108.858( 80) 2 321.654(119) 0 42 42 H 16 1.078019( 41) 3 108.837( 81) 2 202.709(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.365050 3 7 0 1.144731 0.000000 2.065953 4 6 0 2.315186 -0.011858 1.407901 5 6 0 2.367042 -0.010908 0.044510 6 6 0 1.196676 0.003954 -0.732060 7 6 0 1.214392 -0.023451 -2.265941 8 14 0 -0.283324 0.830791 -3.190760 9 6 0 -1.994429 0.430625 -2.473528 10 6 0 -0.358275 0.147460 -4.946504 11 6 0 -0.071658 2.699554 -3.156045 12 14 0 2.947586 0.451489 -3.035650 13 6 0 2.896649 0.725666 -4.895297 14 6 0 4.145480 -0.990656 -2.787136 15 6 0 3.612794 2.041135 -2.262190 16 6 0 1.119641 -0.045499 3.560767 17 1 0 -0.939501 -0.012080 -0.494577 18 1 0 -0.910237 -0.000134 1.925723 19 1 0 3.203581 -0.022949 2.002600 20 1 0 3.328883 -0.027387 -0.407008 21 1 0 1.086602 -1.084975 -2.520808 22 1 0 -2.721424 0.690593 -3.240840 23 1 0 -2.266157 1.007433 -1.594593 24 1 0 -2.136682 -0.627555 -2.262025 25 1 0 -1.369167 0.279048 -5.325820 26 1 0 -0.144610 -0.919379 -4.981759 27 1 0 0.308344 0.641239 -5.640898 28 1 0 -0.937664 3.180369 -3.606009 29 1 0 0.804094 3.036668 -3.702976 30 1 0 0.010666 3.072475 -2.136359 31 1 0 3.924152 0.881022 -5.221789 32 1 0 2.333349 1.602832 -5.195753 33 1 0 2.514967 -0.129532 -5.443379 34 1 0 5.110966 -0.732467 -3.219010 35 1 0 3.785452 -1.867989 -3.322563 36 1 0 4.326165 -1.295888 -1.761320 37 1 0 4.455553 2.385611 -2.859071 38 1 0 3.969889 1.942425 -1.242147 39 1 0 2.871602 2.835913 -2.272641 40 1 0 0.994401 -1.069115 3.881063 41 1 0 0.302230 0.562133 3.914220 42 1 0 2.047437 0.354408 3.936793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365050 0.000000 3 N 2.361900 1.342265 0.000000 4 C 2.709688 2.315612 1.342810 0.000000 5 C 2.367485 2.710504 2.362286 1.364377 0.000000 6 C 1.402840 2.414522 2.798498 2.414694 1.404649 7 C 2.570951 3.828759 4.332518 3.835231 2.582043 8 Si 3.309295 4.639599 5.510226 5.348830 4.266130 9 C 3.206481 4.347167 5.535941 5.816705 5.055481 10 C 4.961654 6.323434 7.173237 6.895740 5.688818 11 C 4.153715 5.266215 6.003037 5.820513 4.851537 12 Si 4.255264 5.315850 5.429593 4.512179 3.168316 13 C 5.734204 6.936072 7.214902 6.372781 5.022421 14 C 5.092595 5.950381 5.791232 4.680422 3.484389 15 C 4.726099 5.511386 5.384273 4.400924 3.329210 16 C 3.732925 2.465125 1.495717 2.462781 3.731122 17 H 1.061798 2.083511 3.301588 3.769934 3.350200 18 H 2.130009 1.069058 2.059747 3.266746 3.778840 19 H 3.778077 3.266485 2.059952 1.069129 2.129333 20 H 3.353784 3.771260 3.299517 2.078874 1.062675 21 H 2.951669 4.178249 4.713696 4.253910 3.061700 22 H 4.287903 5.394190 6.601979 6.889969 6.097386 23 H 2.948408 3.861330 5.103790 5.571590 5.018984 24 H 3.174270 4.256161 5.467439 5.802289 5.097439 25 H 5.506073 6.835219 7.812545 7.681281 6.548570 26 H 5.067947 6.414682 7.223427 6.906659 5.691845 27 H 5.685595 7.041986 7.778579 7.357956 6.081727 28 H 4.898700 5.975399 6.828051 6.775739 5.867846 29 H 4.855919 5.962617 6.528241 6.139867 5.076827 30 H 3.742224 4.658334 5.327817 5.233134 4.451510 31 H 6.591074 7.717617 7.849368 6.880320 5.563636 32 H 5.916877 7.145468 7.530887 6.798220 5.483215 33 H 5.997684 7.259238 7.634422 6.855202 5.491164 34 H 6.084448 6.904497 6.648186 5.453803 4.324388 35 H 5.372007 6.308149 6.284816 5.290009 4.098515 36 H 4.847399 5.492651 5.142847 3.966955 2.958101 37 H 5.806667 6.586827 6.395980 5.341918 4.305342 38 H 4.590857 5.131326 4.764249 3.685108 2.835510 39 H 4.631781 5.433350 5.463322 4.686767 3.705153 40 H 4.146624 2.908979 2.111925 2.996464 4.209879 41 H 3.965911 2.627852 2.107579 3.265439 4.423401 42 H 4.451510 3.306277 2.107256 2.569268 3.922432 6 7 8 9 10 6 C 0.000000 7 C 1.534229 0.000000 8 Si 2.986514 1.956571 0.000000 9 C 3.660315 3.247430 1.898007 0.000000 10 C 4.494441 3.112540 1.885523 2.978723 0.000000 11 C 3.840655 3.140217 1.881032 3.051379 3.130667 12 Si 2.927883 1.954988 3.256794 4.973924 3.830471 13 C 4.554483 3.210089 3.609533 5.465771 3.306278 14 C 3.729347 3.130240 4.805713 6.310060 5.122693 15 C 3.511272 3.164626 4.184126 5.837752 5.153730 16 C 4.293803 5.827521 6.951209 6.807117 8.636847 17 H 2.149397 2.788748 2.900069 2.285849 4.492542 18 H 3.391594 4.699430 5.221288 4.551311 6.895937 19 H 3.392161 4.709280 6.313348 6.874645 7.810627 20 H 2.157069 2.815443 4.640450 5.728693 5.850874 21 H 2.097022 1.099146 2.448610 3.433952 3.080676 22 H 4.702867 4.117151 2.442641 1.088520 2.964584 23 H 3.707040 3.691564 2.551583 1.085850 3.951566 24 H 3.721676 3.405092 2.534612 1.088446 3.312070 25 H 5.268952 4.016110 2.458039 2.923952 1.087704 26 H 4.550992 3.166265 2.507989 3.396404 1.088595 27 H 5.029111 3.557115 2.527682 3.921652 1.081842 28 H 4.785876 4.085534 2.474088 3.156004 3.366179 29 H 4.263545 3.405546 2.512119 4.016807 3.353355 30 H 3.576939 3.324229 2.494662 3.333685 4.072928 31 H 5.325978 4.110707 4.672308 6.541055 4.353513 32 H 4.875755 3.532797 3.385709 5.245402 3.070028 33 H 4.894102 3.434946 3.718460 5.428484 2.929015 34 H 4.695626 4.073614 5.616310 7.238450 5.802680 35 H 4.112985 3.336034 4.884232 6.277859 4.885662 36 H 3.541563 3.399540 5.273846 6.590751 5.845736 37 H 4.562538 4.081729 4.998444 6.750769 5.704353 38 H 3.421779 3.536324 4.808601 6.274944 5.973036 39 H 3.633010 3.304898 3.849288 5.431760 4.980906 40 H 4.740601 6.239188 7.433229 7.180748 9.013086 41 H 4.764401 6.274499 7.134128 6.789348 8.894979 42 H 4.758656 6.269821 7.514080 7.578569 9.205610 11 12 13 14 15 11 C 0.000000 12 Si 3.766181 0.000000 13 C 3.966368 1.880440 0.000000 14 C 5.615869 1.891161 2.991602 0.000000 15 C 3.848074 1.888840 3.029286 3.122671 0.000000 16 C 7.353235 6.863024 8.675106 7.095413 6.669084 17 H 3.897373 4.667054 5.884441 5.663079 5.297502 18 H 5.815143 6.300950 7.845092 6.982294 6.493319 19 H 6.689606 5.067010 6.945186 4.976464 4.755663 20 H 5.153357 2.698975 4.571504 2.694387 2.793043 21 H 4.008460 2.467599 3.491831 3.071898 4.027542 22 H 3.326315 5.677759 5.856722 7.084265 6.550117 23 H 3.180759 5.437723 6.134216 6.820821 6.006353 24 H 4.016622 5.254770 5.839499 6.314518 6.338642 25 H 3.500043 4.889679 4.310684 6.202289 6.108249 26 H 4.054038 3.902344 3.458743 4.819369 5.502615 27 H 3.248931 3.713343 2.694879 5.052787 4.928972 28 H 1.087942 4.781972 4.731785 6.626187 4.879587 29 H 1.086150 3.423891 3.337836 5.312528 3.309946 30 H 1.088856 4.037794 4.631214 5.833457 3.748975 31 H 4.851892 2.432568 1.089264 3.078912 3.194062 32 H 3.338752 2.523672 1.084897 3.976359 3.230307 33 H 4.463883 2.514339 1.085098 3.233532 4.004620 34 H 6.216295 2.472971 3.136764 1.088734 3.294373 35 H 5.980592 2.482805 3.160776 1.089044 4.054067 36 H 6.103250 2.564708 3.993996 1.085408 3.448984 37 H 4.547790 2.458856 3.054802 3.391238 1.088658 38 H 4.535455 2.546497 3.997231 3.319757 1.085241 39 H 3.076000 2.504683 3.366318 4.065722 1.086806 40 H 8.053585 7.346297 9.157744 7.375657 7.366762 41 H 7.395742 7.437125 9.185060 7.879713 7.162075 42 H 7.765219 7.030978 8.880586 7.170927 6.612321 16 17 18 19 20 16 C 0.000000 17 H 4.548296 0.000000 18 H 2.606882 2.420506 0.000000 19 H 2.602152 4.837472 4.114599 0.000000 20 H 4.541401 4.269309 4.838648 2.412868 0.000000 21 H 6.169859 3.059708 4.993584 5.105950 3.257985 22 H 7.845858 3.348278 5.518231 7.944085 6.719547 23 H 6.256998 2.002363 3.904655 6.627179 5.812545 24 H 6.696816 2.221694 4.408521 6.860829 5.802903 25 H 9.234226 4.859041 7.271412 8.643319 6.808838 26 H 8.679674 4.646487 7.010313 7.797130 5.812843 27 H 9.262853 5.335594 7.690907 8.200403 6.079829 28 H 8.124126 4.457886 6.380941 7.672526 6.223081 29 H 7.896916 4.756975 6.621431 6.904520 5.160077 30 H 6.588538 3.621152 5.175857 6.075140 4.859049 31 H 9.265906 6.841001 8.673793 7.316296 4.935754 32 H 8.992593 5.951516 7.987851 7.430798 5.155655 33 H 9.112005 6.036372 8.127264 7.478512 5.102736 34 H 7.897340 6.674552 7.953582 5.604173 3.402986 35 H 7.603174 5.810946 7.285800 5.665696 3.478036 36 H 6.337971 5.565972 6.534001 4.128882 2.106615 37 H 7.632361 6.359746 7.574809 5.568164 3.620022 38 H 5.928215 5.336765 6.133887 3.870182 2.233497 39 H 6.737993 5.079083 6.322319 5.153735 3.447924 40 H 1.079845 4.899339 2.931505 3.082785 4.992250 41 H 1.078103 4.616178 2.395901 3.523414 5.308594 42 H 1.078019 5.356599 3.594153 2.284769 4.544941 21 22 23 24 25 21 H 0.000000 22 H 4.262880 0.000000 23 H 4.059192 1.737178 0.000000 24 H 3.265847 1.742848 1.770711 0.000000 25 H 3.969817 2.518950 3.906045 3.286008 0.000000 26 H 2.756734 3.501824 4.436942 3.383853 1.747611 27 H 3.649720 3.865514 4.809858 4.359446 1.744849 28 H 4.844427 3.084499 3.245357 4.212390 3.400236 29 H 4.297124 4.259920 4.241405 4.914371 3.867965 30 H 4.311592 3.789137 3.121191 4.279850 4.458680 31 H 4.383165 6.937154 7.175825 6.911564 5.328454 32 H 3.991743 5.495870 5.871823 5.793320 3.934202 33 H 3.390356 5.739649 6.242194 5.657462 3.907334 34 H 4.099665 7.960647 7.751640 7.311308 6.888681 35 H 2.922279 6.992314 6.919242 6.142889 5.932361 36 H 3.334078 7.470181 6.985112 6.516576 6.900934 37 H 4.848631 7.384297 6.977082 7.272771 6.667070 38 H 4.371896 7.094754 6.315591 6.703369 6.924502 39 H 4.315226 6.068092 5.495421 6.089223 5.817523 40 H 6.402555 8.223468 6.702692 6.909137 9.600556 41 H 6.688632 7.768776 6.094417 6.746084 9.394255 42 H 6.685480 8.624006 7.044839 7.542974 9.872936 26 27 28 29 30 26 H 0.000000 27 H 1.753613 0.000000 28 H 4.396539 3.484320 0.000000 29 H 4.264461 3.120799 1.750364 0.000000 30 H 4.904620 4.275665 1.752382 1.756445 0.000000 31 H 4.455770 3.647906 5.615603 4.085140 5.444053 32 H 3.542262 2.285489 3.964270 2.573498 4.112736 33 H 2.812526 2.345696 5.123674 3.997613 5.240300 34 H 5.546467 5.551377 7.214290 5.743670 6.454670 35 H 4.370147 4.874545 6.919111 5.752293 6.329635 36 H 5.522755 5.911554 7.151759 5.911519 6.151973 37 H 6.048989 5.289682 5.502395 3.803841 4.555339 38 H 6.253297 5.869328 5.586092 4.156357 4.213321 39 H 5.526217 4.767813 4.050559 2.522052 2.873932 40 H 8.936966 9.698645 8.823108 8.626199 7.370879 41 H 9.029561 9.555447 8.058929 8.024766 6.557158 42 H 9.271902 9.738526 8.590155 8.191856 6.958412 31 32 33 34 35 31 H 0.000000 32 H 1.747096 0.000000 33 H 1.748177 1.759371 0.000000 34 H 2.832489 4.132346 3.471391 0.000000 35 H 3.344153 4.202861 3.022288 1.748463 0.000000 36 H 4.107968 4.916220 4.265956 1.748776 1.748471 37 H 2.851072 3.252165 4.095175 3.206483 4.330933 38 H 4.119007 4.292387 4.905115 3.516403 4.345274 39 H 3.691468 3.217886 4.355988 4.317836 4.905524 40 H 9.759528 9.556185 9.494216 8.214042 7.766621 41 H 9.832938 9.391491 9.640501 8.699592 8.391029 42 H 9.363708 9.221915 9.404276 7.859519 7.788325 36 37 38 39 40 36 H 0.000000 37 H 3.843856 0.000000 38 H 3.298961 1.745488 0.000000 39 H 4.410100 1.748021 1.751135 0.000000 40 H 6.556567 8.327312 6.646065 7.526035 0.000000 41 H 7.201114 8.151849 6.476499 7.074531 1.772334 42 H 6.354886 7.490567 5.747960 6.737521 1.771556 41 42 41 H 0.000000 42 H 1.757670 0.000000 Interatomic angles: C1-C2-N3=121.4786 C2-N3-C4=119.1746 N3-C4-C5=121.5219 C2-C1-C6=121.4558 C1-C6-C7=122.1084 C6-C7-Si8=117.1247 C7-Si8-C9=114.7988 C7-Si8-C10=108.2003 C9-Si8-C10=103.8649 C7-Si8-C11=109.8095 C9-Si8-C11=107.6939 C10-Si8-C11=112.4392 C6-C7-Si12=113.5484 Si8-C7-Si12=112.7351 C7-Si12-C13=113.6262 C7-Si12-C14=108.939 C13-Si12-C14=104.9692 C7-Si12-C15=110.8215 C13-Si12-C15=106.9653 C14-Si12-C15=111.401 C2-N3-C16=120.5014 C4-N3-C16=120.2725 C2-C1-H17=117.7615 C6-C1-H17=120.7804 C1-C2-H18=121.6316 N3-C2-H18=116.8898 N3-C4-H19=116.859 C5-C4-H19=121.6191 C4-C5-H20=117.3208 C6-C7-H21=104.3434 Si8-C7-H21=102.8887 Si12-C7-H21=104.2647 Si8-C9-H22=106.5814 Si8-C9-H23=114.802 H22-C9-H23=106.0568 Si8-C9-H24=113.3424 H22-C9-H24=106.3722 H23-C9-H24=109.0528 Si8-C10-H25=108.5316 Si8-C10-H26=112.1802 H25-C10-H26=106.8389 Si8-C10-H27=114.0653 H25-C10-H27=107.0748 H26-C10-H27=107.7927 Si8-C11-H28=109.9904 Si8-C11-H29=112.9413 H28-C11-H29=107.24 Si8-C11-H30=111.4719 H28-C11-H30=107.2258 H29-C11-H30=107.7161 Si12-C13-H31=106.9577 Si12-C13-H32=113.9434 H31-C13-H32=106.945 Si12-C13-H33=113.2117 H31-C13-H33=107.0266 H32-C13-H33=108.3429 Si12-C14-H34=109.1927 Si12-C14-H35=109.8963 H34-C14-H35=106.8092 Si12-C14-H36=116.3647 H34-C14-H36=107.0953 H35-C14-H36=107.0462 Si12-C15-H37=108.3258 Si12-C15-H38=115.1015 H37-C15-H38=106.8215 Si12-C15-H39=111.7982 H37-C15-H39=106.9344 H38-C15-H39=107.4553 N3-C16-H40=109.0998 N3-C16-H41=108.8579 H40-C16-H41=110.4314 N3-C16-H42=108.8372 H40-C16-H42=110.3653 H41-C16-H42=109.2143 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.705622 1.209492 -0.346100 2 6 0 -3.058731 1.190393 -0.166957 3 7 0 -3.723634 0.040992 0.029139 4 6 0 -3.042332 -1.116115 0.037525 5 6 0 -1.689391 -1.148574 -0.135746 6 6 0 -0.948230 0.028797 -0.329433 7 6 0 0.569151 0.030058 -0.556175 8 14 0 1.557317 1.613932 0.029522 9 6 0 0.749940 3.269878 -0.427007 10 6 0 3.207341 1.649167 -0.882275 11 6 0 1.770199 1.577605 1.898116 12 14 0 1.438795 -1.640147 -0.030709 13 6 0 3.316317 -1.537763 -0.008735 14 6 0 1.037134 -2.971097 -1.312790 15 6 0 0.895118 -2.164437 1.700548 16 6 0 -5.211913 0.040796 0.178115 17 1 0 -1.241448 2.150568 -0.508378 18 1 0 -3.638267 2.088689 -0.176294 19 1 0 -3.610083 -2.009883 0.185421 20 1 0 -1.218857 -2.101324 -0.123791 21 1 0 0.681120 0.061505 -1.649150 22 1 0 1.525205 4.028675 -0.337193 23 1 0 -0.053772 3.582066 0.233035 24 1 0 0.399674 3.309512 -1.456792 25 1 0 3.573986 2.673145 -0.894095 26 1 0 3.109841 1.337122 -1.920621 27 1 0 3.976937 1.041462 -0.425332 28 1 0 2.255836 2.491015 2.234949 29 1 0 2.378811 0.744980 2.238778 30 1 0 0.809827 1.516280 2.407559 31 1 0 3.686863 -2.541550 0.195232 32 1 0 3.712930 -0.890703 0.766515 33 1 0 3.739005 -1.230153 -0.959602 34 1 0 1.523826 -3.902048 -1.026781 35 1 0 1.444980 -2.687292 -2.281880 36 1 0 -0.014483 -3.193887 -1.463049 37 1 0 1.553334 -2.962829 2.038921 38 1 0 -0.119455 -2.543439 1.769448 39 1 0 0.988962 -1.352050 2.416347 40 1 0 -5.665104 0.065206 -0.801725 41 1 0 -5.504990 0.906455 0.749994 42 1 0 -5.508703 -0.850676 0.706622 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5608433 0.3027605 0.2263066 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1418.8737498748 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65580470 A.U. after 12 cycles Convg = 0.2166D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000478686 -0.001333356 0.000748007 2 6 -0.000170887 0.000247636 -0.000169520 3 7 0.001921486 -0.001143938 0.000102303 4 6 -0.000358532 0.000191553 0.000153180 5 6 -0.000083333 -0.000096742 -0.000401880 6 6 0.000114332 0.002112453 0.000043509 7 6 -0.000286366 0.000293963 0.000133693 8 14 0.000270456 -0.000152242 -0.000135725 9 6 -0.000258959 -0.000072515 -0.000438155 10 6 -0.000094304 -0.000012379 0.000098254 11 6 0.000130500 -0.000032545 0.000004987 12 14 0.000053120 -0.001125639 -0.000128635 13 6 -0.000238685 0.000364256 0.000188054 14 6 0.000048026 -0.000091471 -0.000160619 15 6 0.000084782 -0.000012021 -0.000162806 16 6 -0.001039856 0.000732994 -0.000048082 17 1 0.000709286 -0.000507039 0.000662006 18 1 -0.000107847 -0.000147713 0.000239047 19 1 -0.000096469 -0.000042584 -0.000196721 20 1 -0.000030032 -0.000107784 0.000030237 21 1 0.000139608 0.000055161 -0.000154466 22 1 -0.000008263 -0.000036282 -0.000078419 23 1 0.000036434 0.000523003 -0.000105848 24 1 -0.000058860 0.000058681 -0.000096212 25 1 -0.000060931 0.000015640 -0.000030632 26 1 0.000047472 -0.000004630 0.000017872 27 1 -0.000038756 0.000029084 0.000009830 28 1 0.000028739 0.000017590 -0.000054095 29 1 0.000126089 0.000012710 0.000041320 30 1 -0.000062032 0.000084706 -0.000170252 31 1 0.000023903 0.000075891 0.000020682 32 1 -0.000006964 -0.000005160 -0.000044435 33 1 0.000047328 -0.000076729 0.000045786 34 1 0.000009437 -0.000000111 0.000039883 35 1 0.000033599 0.000021280 0.000004155 36 1 -0.000065947 0.000051574 0.000118301 37 1 0.000016982 0.000070900 0.000046356 38 1 -0.000060406 0.000026620 -0.000100797 39 1 -0.000134189 0.000110202 -0.000041984 40 1 0.000214420 0.000196343 -0.000102671 41 1 -0.000393813 0.000036106 0.000134770 42 1 0.000078121 -0.000327463 -0.000060279 ------------------------------------------------------------------- Cartesian Forces: Max 0.002112453 RMS 0.000384312 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000320( 1) 3 N 2 -0.000022( 2) 1 -0.000253( 42) 4 C 3 -0.000291( 3) 2 -0.002146( 43) 1 -0.000758( 82) 0 5 C 4 0.000367( 4) 3 -0.000292( 44) 2 -0.000437( 83) 0 6 C 1 0.000436( 5) 2 -0.000892( 45) 3 -0.000721( 84) 0 7 C 6 0.001127( 6) 1 0.003457( 46) 2 0.000116( 85) 0 8 Si 7 0.000587( 7) 6 0.005993( 47) 1 0.004367( 86) 0 9 C 8 -0.000110( 8) 7 0.003628( 48) 6 0.000531( 87) 0 10 C 8 -0.000093( 9) 7 0.000377( 49) 6 0.000256( 88) 0 11 C 8 0.000104( 10) 7 -0.000250( 50) 6 0.000943( 89) 0 12 Si 7 -0.000242( 11) 6 0.001338( 51) 1 0.000665( 90) 0 13 C 12 -0.000151( 12) 7 -0.000316( 52) 6 0.001046( 91) 0 14 C 12 0.000030( 13) 7 -0.000105( 53) 6 -0.000198( 92) 0 15 C 12 0.000026( 14) 7 -0.000002( 54) 6 -0.001199( 93) 0 16 C 3 -0.000076( 15) 2 -0.002987( 55) 1 -0.001191( 94) 0 17 H 1 -0.000930( 16) 2 -0.000519( 56) 3 -0.000916( 95) 0 18 H 2 0.000217( 17) 1 0.000297( 57) 6 0.000254( 96) 0 19 H 4 -0.000189( 18) 3 0.000222( 58) 2 0.000079( 97) 0 20 H 5 -0.000038( 19) 4 -0.000031( 59) 3 0.000193( 98) 0 21 H 7 -0.000034( 20) 6 0.000350( 60) 1 -0.000261( 99) 0 22 H 9 0.000052( 21) 8 -0.000063( 61) 7 0.000123( 100) 0 23 H 9 0.000183( 22) 8 -0.000587( 62) 7 0.000769( 101) 0 24 H 9 -0.000068( 23) 8 0.000070( 63) 7 -0.000192( 102) 0 25 H 10 0.000069( 24) 8 0.000007( 64) 7 0.000019( 103) 0 26 H 10 0.000013( 25) 8 -0.000049( 65) 7 -0.000082( 104) 0 27 H 10 -0.000017( 26) 8 -0.000025( 66) 7 -0.000084( 105) 0 28 H 11 0.000007( 27) 8 0.000038( 67) 7 -0.000117( 106) 0 29 H 11 0.000085( 28) 8 -0.000012( 68) 7 -0.000194( 107) 0 30 H 11 -0.000135( 29) 8 0.000273( 69) 7 -0.000123( 108) 0 31 H 13 0.000027( 30) 12 -0.000039( 70) 7 -0.000148( 109) 0 32 H 13 0.000012( 31) 12 0.000087( 71) 7 -0.000021( 110) 0 33 H 13 0.000021( 32) 12 -0.000147( 72) 7 -0.000129( 111) 0 34 H 14 -0.000007( 33) 12 0.000030( 73) 7 0.000073( 112) 0 35 H 14 -0.000030( 34) 12 0.000035( 74) 7 0.000038( 113) 0 36 H 14 0.000086( 35) 12 -0.000238( 75) 7 0.000019( 114) 0 37 H 15 0.000010( 36) 12 0.000176( 76) 7 0.000002( 115) 0 38 H 15 -0.000117( 37) 12 0.000022( 77) 7 -0.000049( 116) 0 39 H 15 0.000173( 38) 12 -0.000079( 78) 7 -0.000049( 117) 0 40 H 16 -0.000241( 39) 3 -0.000072( 79) 2 0.000364( 118) 0 41 H 16 0.000363( 40) 3 0.000049( 80) 2 0.000396( 119) 0 42 H 16 -0.000075( 41) 3 -0.000059( 81) 2 -0.000641( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.005992803 RMS 0.000960735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 15 out of a maximum of 130 on scan point 7 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 14 13 15 Trust test= 3.48D-01 RLast= 4.53D-01 DXMaxT set to 2.00D-01 Maximum step size ( 0.200) exceeded in linear search. -- Step size scaled by 0.450 Quartic linear search produced a step of 0.44345. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57957 -0.00032 -0.00096 0.00000 -0.00096 2.57861 r2 2.53651 -0.00002 0.00137 0.00000 0.00137 2.53788 r3 2.53754 -0.00029 -0.00113 0.00000 -0.00113 2.53641 r4 2.57830 0.00037 0.00090 0.00000 0.00090 2.57920 r5 2.65098 0.00044 0.00100 0.00000 0.00100 2.65198 r6 2.89927 0.00113 -0.00155 0.00000 -0.00155 2.89772 r7 3.69738 0.00059 -0.00004 0.00000 -0.00004 3.69734 r8 3.58671 -0.00011 -0.00113 0.00000 -0.00113 3.58559 r9 3.56312 -0.00009 0.00088 0.00000 0.00088 3.56400 r10 3.55464 0.00010 0.00016 0.00000 0.00016 3.55480 r11 3.69439 -0.00024 -0.00044 0.00000 -0.00044 3.69395 r12 3.55352 -0.00015 0.00004 0.00000 0.00004 3.55355 r13 3.57378 0.00003 -0.00081 0.00000 -0.00081 3.57297 r14 3.56939 0.00003 0.00062 0.00000 0.00062 3.57001 r15 2.82649 -0.00008 0.00006 0.00000 0.00006 2.82656 r16 2.00651 -0.00093 0.00011 0.00000 0.00011 2.00662 r17 2.02023 0.00022 0.00025 0.00000 0.00025 2.02048 r18 2.02036 -0.00019 -0.00030 0.00000 -0.00030 2.02006 r19 2.00817 -0.00004 0.00019 0.00000 0.00019 2.00836 r20 2.07708 -0.00003 -0.00025 0.00000 -0.00025 2.07684 r21 2.05700 0.00005 0.00020 0.00000 0.00020 2.05720 r22 2.05196 0.00018 -0.00004 0.00000 -0.00004 2.05192 r23 2.05687 -0.00007 -0.00004 0.00000 -0.00004 2.05683 r24 2.05546 0.00007 -0.00013 0.00000 -0.00013 2.05534 r25 2.05715 0.00001 0.00018 0.00000 0.00018 2.05732 r26 2.04438 -0.00002 0.00028 0.00000 0.00028 2.04467 r27 2.05591 0.00001 0.00003 0.00000 0.00003 2.05594 r28 2.05253 0.00008 -0.00035 0.00000 -0.00035 2.05217 r29 2.05764 -0.00014 0.00012 0.00000 0.00012 2.05776 r30 2.05841 0.00003 0.00009 0.00000 0.00009 2.05850 r31 2.05016 0.00001 -0.00007 0.00000 -0.00007 2.05009 r32 2.05054 0.00002 0.00016 0.00000 0.00016 2.05070 r33 2.05741 -0.00001 0.00009 0.00000 0.00009 2.05750 r34 2.05800 -0.00003 -0.00005 0.00000 -0.00005 2.05794 r35 2.05112 0.00009 0.00027 0.00000 0.00027 2.05140 r36 2.05726 0.00001 -0.00001 0.00000 -0.00001 2.05726 r37 2.05081 -0.00012 0.00000 0.00000 0.00000 2.05081 r38 2.05377 0.00017 -0.00013 0.00000 -0.00013 2.05364 r39 2.04061 -0.00024 0.00003 0.00000 0.00003 2.04064 r40 2.03732 0.00036 0.00038 0.00000 0.00038 2.03770 r41 2.03716 -0.00008 -0.00045 0.00000 -0.00045 2.03671 a1 2.12020 -0.00025 -0.00006 0.00000 -0.00006 2.12015 a2 2.07999 -0.00215 0.00004 0.00000 0.00004 2.08003 a3 2.12096 -0.00029 0.00000 0.00000 0.00000 2.12095 a4 2.11980 -0.00089 -0.00021 0.00000 -0.00021 2.11960 a5 2.13119 0.00346 -0.00064 0.00000 -0.00064 2.13056 a6 2.04421 0.00599 0.00441 0.00000 0.00441 2.04863 a7 2.00362 0.00363 0.00512 0.00000 0.00512 2.00873 a8 1.88845 0.00038 -0.00702 0.00000 -0.00702 1.88143 a9 1.91654 -0.00025 0.00166 0.00000 0.00166 1.91819 a10 1.98179 0.00134 0.00154 0.00000 0.00154 1.98333 a11 1.98315 -0.00032 -0.00143 0.00000 -0.00143 1.98172 a12 1.90134 -0.00011 -0.00228 0.00000 -0.00228 1.89907 a13 1.93420 0.00000 0.00163 0.00000 0.00163 1.93583 a14 2.10315 -0.00299 -0.00483 0.00000 -0.00483 2.09831 a15 2.05533 -0.00052 0.00086 0.00000 0.00086 2.05619 a16 2.12287 0.00030 0.00080 0.00000 0.00080 2.12367 a17 2.03957 0.00022 0.00080 0.00000 0.00080 2.04037 a18 2.04763 -0.00003 -0.00012 0.00000 -0.00012 2.04752 a19 1.82114 0.00035 0.00076 0.00000 0.00076 1.82189 a20 1.86020 -0.00006 -0.00139 0.00000 -0.00139 1.85880 a21 2.00367 -0.00059 -0.00148 0.00000 -0.00148 2.00219 a22 1.97820 0.00007 0.00135 0.00000 0.00135 1.97955 a23 1.89423 0.00001 0.00241 0.00000 0.00241 1.89664 a24 1.95791 -0.00005 -0.00072 0.00000 -0.00072 1.95719 a25 1.99081 -0.00003 -0.00111 0.00000 -0.00111 1.98970 a26 1.91969 0.00004 -0.00090 0.00000 -0.00090 1.91880 a27 1.97120 -0.00001 0.00276 0.00000 0.00276 1.97395 a28 1.94555 0.00027 -0.00177 0.00000 -0.00177 1.94378 a29 1.86676 -0.00004 0.00020 0.00000 0.00020 1.86696 a30 1.98869 0.00009 0.00217 0.00000 0.00217 1.99086 a31 1.97592 -0.00015 -0.00235 0.00000 -0.00235 1.97357 a32 1.90577 0.00003 0.00228 0.00000 0.00228 1.90805 a33 1.91805 0.00003 -0.00061 0.00000 -0.00061 1.91744 a34 2.03095 -0.00024 -0.00242 0.00000 -0.00242 2.02852 a35 1.89064 0.00018 -0.00075 0.00000 -0.00075 1.88989 a36 2.00890 0.00002 -0.00123 0.00000 -0.00123 2.00767 a37 1.95125 -0.00008 0.00218 0.00000 0.00218 1.95342 a38 1.90415 -0.00007 0.00014 0.00000 0.00014 1.90429 a39 1.89993 0.00005 0.00050 0.00000 0.00050 1.90043 a40 1.89957 -0.00006 -0.00053 0.00000 -0.00053 1.89904 d1 -0.01011 -0.00076 -0.00061 0.00000 -0.00061 -0.01072 d2 0.01116 -0.00044 0.00024 0.00000 0.00024 0.01141 d3 -0.00330 -0.00072 0.00031 0.00000 0.00031 -0.00299 d4 3.12046 0.00012 0.00248 0.00000 0.00248 3.12293 d6 5.50547 0.00053 0.02773 0.00000 0.02773 5.53321 d7 3.49042 0.00026 0.02607 0.00000 0.02607 3.51649 d8 1.34262 0.00094 0.02657 0.00000 0.02657 1.36919 d10 3.32572 0.00105 0.00412 0.00000 0.00412 3.32984 d11 1.29021 -0.00020 0.00401 0.00000 0.00401 1.29422 d12 5.42833 -0.00120 0.00585 0.00000 0.00585 5.43418 d13 3.17690 -0.00119 0.00156 0.00000 0.00156 3.17846 d14 3.12874 -0.00092 -0.00052 0.00000 -0.00052 3.12822 d15 3.13844 0.00025 0.00041 0.00000 0.00041 3.13885 d16 3.15368 0.00008 -0.00006 0.00000 -0.00006 3.15362 d17 3.14862 0.00019 -0.00033 0.00000 -0.00033 3.14829 d18 4.85000 -0.00026 -0.00087 0.00000 -0.00087 4.84913 d19 3.44989 0.00012 -0.02265 0.00000 -0.02265 3.42725 d20 1.40615 0.00077 -0.02177 0.00000 -0.02177 1.38438 d21 5.48613 -0.00019 -0.02329 0.00000 -0.02329 5.46284 d22 2.74215 0.00002 -0.01130 0.00000 -0.01130 2.73085 d23 0.68591 -0.00008 -0.01248 0.00000 -0.01248 0.67343 d24 4.82373 -0.00008 -0.01014 0.00000 -0.01014 4.81359 d25 3.21248 -0.00012 -0.01174 0.00000 -0.01174 3.20074 d26 1.12219 -0.00019 -0.01312 0.00000 -0.01312 1.10907 d27 5.28589 -0.00012 -0.01418 0.00000 -0.01418 5.27171 d28 3.24061 -0.00015 -0.01748 0.00000 -0.01748 3.22313 d29 1.18189 -0.00002 -0.01937 0.00000 -0.01937 1.16252 d30 5.29374 -0.00013 -0.01901 0.00000 -0.01901 5.27473 d31 3.13654 0.00007 0.02277 0.00000 0.02277 3.15931 d32 1.09716 0.00004 0.02160 0.00000 0.02160 1.11876 d33 5.25410 0.00002 0.02450 0.00000 0.02450 5.27861 d34 3.35440 0.00000 0.01604 0.00000 0.01604 3.37043 d35 1.26943 -0.00005 0.01856 0.00000 0.01856 1.28799 d36 5.40649 -0.00005 0.01711 0.00000 0.01711 5.42361 d37 1.43514 0.00036 -0.10133 0.00000 -0.10133 1.33381 d38 5.61392 0.00040 -0.10430 0.00000 -0.10430 5.50962 d39 3.53793 -0.00064 -0.10394 0.00000 -0.10394 3.43399 d5 6.82107 0.00437 0.00111 0.00000 0.00111 6.82218 d9 2.87979 0.00067 0.00000 0.00000 0.00000 2.87979 Item Value Threshold Converged? Maximum Force 0.005993 0.002500 NO RMS Force 0.000963 0.001667 YES Maximum Displacement 0.104300 0.010000 NO RMS Displacement 0.018334 0.006667 NO Predicted change in Energy=-8.694927D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.364539( 1) 3 3 N 2 1.342988( 2) 1 121.475( 42) 4 4 C 3 1.342211( 3) 2 119.177( 43) 1 -0.614( 82) 0 5 5 C 4 1.364852( 4) 3 121.522( 44) 2 0.654( 83) 0 6 6 C 1 1.403369( 5) 2 121.444( 45) 3 -0.171( 84) 0 7 7 C 6 1.533410( 6) 1 122.072( 46) 2 178.931( 85) 0 8 8 Si 7 1.956550( 7) 6 117.378( 47) 1 390.882( 86) 0 9 9 C 8 1.897412( 8) 7 115.092( 48) 6 317.029( 87) 0 10 10 C 8 1.885989( 9) 7 107.798( 49) 6 201.480( 88) 0 11 11 C 8 1.881118( 10) 7 109.904( 50) 6 78.449( 89) 0 12 12 Si 7 1.954753( 11) 6 113.636( 51) 1 165.000( 90) 0 13 13 C 12 1.880460( 12) 7 113.544( 52) 6 190.786( 91) 0 14 14 C 12 1.890733( 13) 7 108.808( 53) 6 74.154( 92) 0 15 15 C 12 1.889168( 14) 7 110.915( 54) 6 311.356( 93) 0 16 16 C 3 1.495749( 15) 2 120.225( 55) 1 182.112( 94) 0 17 17 H 1 1.061857( 16) 2 117.811( 56) 3 179.234( 95) 0 18 18 H 2 1.069193( 17) 1 121.677( 57) 6 179.843( 96) 0 19 19 H 4 1.068968( 18) 3 116.905( 58) 2 180.689( 97) 0 20 20 H 5 1.062778( 19) 4 117.314( 59) 3 180.384( 98) 0 21 21 H 7 1.099015( 20) 6 104.387( 60) 1 277.835( 99) 0 22 22 H 9 1.088624( 21) 8 106.501( 61) 7 196.367(100) 0 23 23 H 9 1.085828( 22) 8 114.717( 62) 7 79.319(101) 0 24 24 H 9 1.088426( 23) 8 113.420( 63) 7 312.998(102) 0 25 25 H 10 1.087637( 24) 8 108.670( 64) 7 156.466(103) 0 26 26 H 10 1.088689( 25) 8 112.139( 65) 7 38.585(104) 0 27 27 H 10 1.081992( 26) 8 114.001( 66) 7 275.798(105) 0 28 28 H 11 1.087957( 27) 8 109.939( 67) 7 183.389(106) 0 29 29 H 11 1.085964( 28) 8 113.099( 68) 7 63.545(107) 0 30 30 H 11 1.088917( 29) 8 111.371( 69) 7 302.047(108) 0 31 31 H 13 1.089311( 30) 12 106.969( 70) 7 184.672(109) 0 32 32 H 13 1.084862( 31) 12 114.068( 71) 7 66.608(110) 0 33 33 H 13 1.085184( 32) 12 113.077( 72) 7 302.220(111) 0 34 34 H 14 1.088780( 33) 12 109.323( 73) 7 181.015(112) 0 35 35 H 14 1.089016( 34) 12 109.861( 74) 7 64.100(113) 0 36 36 H 14 1.085553( 35) 12 116.226( 75) 7 302.442(114) 0 37 37 H 15 1.088653( 36) 12 108.283( 76) 7 193.112(115) 0 38 38 H 15 1.085242( 37) 12 115.031( 77) 7 73.796(116) 0 39 39 H 15 1.086737( 38) 12 111.923( 78) 7 310.750(117) 0 40 40 H 16 1.079862( 39) 3 109.108( 79) 2 76.422(118) 0 41 41 H 16 1.078305( 40) 3 108.887( 80) 2 315.678(119) 0 42 42 H 16 1.077781( 41) 3 108.807( 81) 2 196.753(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.364539 3 7 0 1.145386 0.000000 2.065758 4 6 0 2.315303 -0.012564 1.407984 5 6 0 2.367151 -0.012051 0.044117 6 6 0 1.197280 0.003582 -0.732087 7 6 0 1.214280 -0.020609 -2.265212 8 14 0 -0.277965 0.837546 -3.195191 9 6 0 -1.992257 0.485630 -2.462027 10 6 0 -0.367059 0.112600 -4.934004 11 6 0 -0.040310 2.703579 -3.201994 12 14 0 2.946571 0.452724 -3.037340 13 6 0 2.888491 0.736465 -4.895363 14 6 0 4.137128 -0.996456 -2.797919 15 6 0 3.623255 2.034464 -2.256858 16 6 0 1.113193 -0.047640 3.560401 17 1 0 -0.939121 -0.012559 -0.495413 18 1 0 -0.909902 -0.000226 1.926012 19 1 0 3.204047 -0.023578 2.001874 20 1 0 3.329127 -0.028779 -0.407348 21 1 0 1.085632 -1.081184 -2.523022 22 1 0 -2.717760 0.765108 -3.224024 23 1 0 -2.238816 1.072038 -1.582051 24 1 0 -2.163254 -0.567730 -2.247869 25 1 0 -1.379596 0.236380 -5.311364 26 1 0 -0.154758 -0.955135 -4.944725 27 1 0 0.296969 0.588162 -5.643662 28 1 0 -0.898501 3.185197 -3.665892 29 1 0 0.841785 3.018727 -3.751456 30 1 0 0.041316 3.096882 -2.189873 31 1 0 3.913085 0.908266 -5.222913 32 1 0 2.311208 1.605640 -5.192356 33 1 0 2.519164 -0.122905 -5.445550 34 1 0 5.110631 -0.734689 -3.209275 35 1 0 3.782377 -1.862588 -3.354625 36 1 0 4.298403 -1.320779 -1.774576 37 1 0 4.454745 2.386676 -2.864918 38 1 0 4.000405 1.922473 -1.245441 39 1 0 2.882154 2.829178 -2.242795 40 1 0 0.885219 -1.054517 3.877150 41 1 0 0.362355 0.640053 3.915453 42 1 0 2.076582 0.253305 3.938453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364539 0.000000 3 N 2.362047 1.342988 0.000000 4 C 2.709835 2.315745 1.342211 0.000000 5 C 2.367593 2.710547 2.362178 1.364852 0.000000 6 C 1.403369 2.414402 2.798328 2.414568 1.404042 7 C 2.570230 3.827531 4.331566 3.834669 2.581121 8 Si 3.314814 4.644339 5.514072 5.351350 4.267502 9 C 3.204138 4.341375 5.530052 5.812078 5.053007 10 C 4.948919 6.310234 7.162180 6.887056 5.680944 11 C 4.190910 5.306995 6.038578 5.846216 4.869060 12 Si 4.255899 5.316369 5.430546 4.513967 3.169719 13 C 5.731522 6.933407 7.213737 6.373521 5.023000 14 C 5.092848 5.952715 5.796447 4.687932 3.489848 15 C 4.728682 5.511945 5.381811 4.396832 3.325734 16 C 3.730674 2.462372 1.495749 2.465604 3.733355 17 H 1.061857 2.083633 3.302261 3.770172 3.350004 18 H 2.130127 1.069193 2.060034 3.266566 3.778987 19 H 3.778091 3.266905 2.059787 1.068968 2.129164 20 H 3.354079 3.771406 3.299364 2.079310 1.062778 21 H 2.951812 4.178599 4.714810 4.255214 3.061950 22 H 4.285550 5.387627 6.594777 6.884185 6.094345 23 H 2.943543 3.852786 5.090049 5.554878 5.003459 24 H 3.170946 4.248703 5.465967 5.807835 5.107499 25 H 5.492700 6.821059 7.800855 7.672281 6.540720 26 H 5.038505 6.383028 7.193714 6.880883 5.669036 27 H 5.681993 7.039106 7.778232 7.359365 6.082494 28 H 4.938781 6.021464 6.868389 6.804295 5.886514 29 H 4.888224 5.999560 6.560858 6.162775 5.091044 30 H 3.793142 4.714470 5.377736 5.271076 4.479474 31 H 6.589082 7.715679 7.849193 6.882560 5.565833 32 H 5.905956 7.135309 7.524456 6.795814 5.480940 33 H 6.001275 7.262135 7.636892 6.857453 5.492890 34 H 6.079289 6.897687 6.639947 5.445585 4.316647 35 H 5.387868 6.328201 6.309002 5.315764 4.120534 36 H 4.834237 5.484047 5.141414 3.971499 2.958065 37 H 5.809365 6.590089 6.399971 5.347078 4.309805 38 H 4.609802 5.148897 4.776094 3.691152 2.841278 39 H 4.619653 5.415157 5.439140 4.661009 3.683447 40 H 4.114355 2.865106 2.112069 3.037695 4.239694 41 H 3.983935 2.654831 2.108122 3.244583 4.408139 42 H 4.459571 3.316835 2.106722 2.555572 3.914167 6 7 8 9 10 6 C 0.000000 7 C 1.533410 0.000000 8 Si 2.989770 1.956550 0.000000 9 C 3.660357 3.252214 1.897412 0.000000 10 C 4.484991 3.104968 1.885989 2.981793 0.000000 11 C 3.862907 3.142094 1.881118 3.045808 3.133654 12 Si 2.928470 1.954753 3.251252 4.972333 3.833166 13 C 4.553040 3.208402 3.595448 5.459464 3.315013 14 C 3.729670 3.127155 4.797336 6.314964 5.106914 15 C 3.512088 3.166474 4.187195 5.828804 5.175256 16 C 4.293618 5.826553 6.953913 6.796899 8.623905 17 H 2.149532 2.787362 2.906649 2.285795 4.477053 18 H 3.392008 4.698821 5.227612 4.545595 6.882385 19 H 3.391518 4.708206 6.314699 6.869300 7.802419 20 H 2.156681 2.815014 4.640442 5.727430 5.845716 21 H 2.096814 1.099015 2.448006 3.454277 3.057493 22 H 4.702894 4.122816 2.441041 1.088624 2.979193 23 H 3.697404 3.685710 2.549930 1.085828 3.957219 24 H 3.730574 3.421605 2.535061 1.088426 3.302194 25 H 5.259683 4.009150 2.460322 2.925099 1.087637 26 H 4.526970 3.150776 2.507938 3.408224 1.088689 27 H 5.027511 3.553307 2.527400 3.920952 1.081992 28 H 4.808554 4.086924 2.473478 3.151707 3.366213 29 H 4.281830 3.403710 2.514125 4.013852 3.362335 30 H 3.609695 3.331707 2.493433 3.320862 4.074673 31 H 5.325558 4.110274 4.656346 6.532548 4.363048 32 H 4.868411 3.523650 3.358936 5.218135 3.077179 33 H 4.896949 3.439148 3.716249 5.442852 2.940650 34 H 4.689970 4.072188 5.613295 7.245590 5.804970 35 H 4.128320 3.342878 4.878783 6.297401 4.859385 36 H 3.529543 3.382747 5.255440 6.580889 5.814043 37 H 4.564995 4.081088 4.990734 6.733508 5.718595 38 H 3.435577 3.546547 4.825251 6.281449 5.996322 39 H 3.620088 3.302060 3.854869 5.412963 5.017947 40 H 4.739412 6.237456 7.412888 7.130013 8.975901 41 H 4.764643 6.273983 7.142147 6.800022 8.895118 42 H 4.759147 6.269295 7.534860 7.587857 9.203895 11 12 13 14 15 11 C 0.000000 12 Si 3.743650 0.000000 13 C 3.913427 1.880460 0.000000 14 C 5.595044 1.890733 2.993556 0.000000 15 C 3.842226 1.889168 3.030905 3.121424 0.000000 16 C 7.391195 6.865991 8.675624 7.104413 6.669039 17 H 3.938381 4.666528 5.879729 5.660203 5.301723 18 H 5.862013 6.301778 7.842299 6.984304 6.495065 19 H 6.711444 5.068218 6.946158 4.985493 4.748481 20 H 5.160323 2.700936 4.574062 2.702609 2.786427 21 H 4.006641 2.465865 3.490293 3.065025 4.027113 22 H 3.305586 5.676010 5.850150 7.090428 6.538742 23 H 3.181127 5.421223 6.113912 6.812464 5.978754 24 H 4.014811 5.270191 5.850665 6.338863 6.344697 25 H 3.511439 4.892210 4.317373 6.186399 6.131202 26 H 4.054182 3.903642 3.482142 4.799038 5.516857 27 H 3.248151 3.719092 2.701469 5.035483 4.962500 28 H 1.087957 4.758788 4.674312 6.602814 4.873996 29 H 1.085964 3.394769 3.272041 5.281118 3.307441 30 H 1.088917 4.018741 4.582320 5.822440 3.736777 31 H 4.789216 2.432775 1.089311 3.091723 3.185876 32 H 3.270572 2.525271 1.084862 3.979725 3.243841 33 H 4.424190 2.512668 1.085184 3.223484 4.005124 34 H 6.193054 2.474402 3.153583 1.088780 3.284447 35 H 5.957022 2.481917 3.150870 1.089016 4.051843 36 H 6.087479 2.562681 3.994923 1.085553 3.456310 37 H 4.518801 2.458554 3.049435 3.398669 1.088653 38 H 4.556929 2.545905 3.995610 3.308932 1.085242 39 H 3.078414 2.506588 3.378699 4.064308 1.086737 40 H 8.068096 7.370965 9.174841 7.425284 7.393559 41 H 7.421478 7.419879 9.166304 7.873782 7.118657 42 H 7.840349 7.032663 8.884197 7.154472 6.629224 16 17 18 19 20 16 C 0.000000 17 H 4.545641 0.000000 18 H 2.601228 2.421632 0.000000 19 H 2.607923 4.837603 4.114715 0.000000 20 H 4.544640 4.269188 4.838879 2.412472 0.000000 21 H 6.170658 3.058232 4.994450 5.106946 3.258359 22 H 7.833593 3.348677 5.511529 7.937244 6.717795 23 H 6.239748 2.011552 3.901572 6.608302 5.796009 24 H 6.688916 2.208578 4.394796 6.867630 5.817580 25 H 9.219701 4.842456 7.256460 8.634861 6.803805 26 H 8.646873 4.615198 6.977758 7.772040 5.795117 27 H 9.262032 5.328532 7.687828 8.202411 6.082235 28 H 8.168076 4.503247 6.435561 7.697448 6.230618 29 H 7.933443 4.791883 6.664542 6.923634 5.163063 30 H 6.640978 3.674381 5.238072 6.108263 4.874101 31 H 9.268213 6.836745 8.671429 7.319058 4.940519 32 H 8.987732 5.936706 7.976560 7.430239 5.157886 33 H 9.115349 6.039517 8.131019 7.479509 5.103762 34 H 7.891772 6.669784 7.947164 5.594355 3.394534 35 H 7.631263 5.821533 7.305546 5.692847 3.500677 36 H 6.342589 5.547914 6.524159 4.140280 2.116146 37 H 7.640457 6.361184 7.578241 5.573080 3.625064 38 H 5.942513 5.357781 6.153536 3.868637 2.227196 39 H 6.714343 5.072570 6.305884 5.124358 3.425868 40 H 1.079862 4.851103 2.853231 3.155387 5.038030 41 H 1.078305 4.644941 2.446727 3.489614 5.285421 42 H 1.077781 5.368829 3.610164 2.257916 4.531493 21 22 23 24 25 21 H 0.000000 22 H 4.285556 0.000000 23 H 4.071087 1.737719 0.000000 24 H 3.300698 1.742645 1.771401 0.000000 25 H 3.948187 2.535198 3.917188 3.262778 0.000000 26 H 2.723802 3.533982 4.445256 3.384845 1.747673 27 H 3.625893 3.869696 4.812590 4.349735 1.745005 28 H 4.841998 3.059704 3.256422 4.206525 3.410947 29 H 4.286932 4.245863 4.240993 4.914643 3.887070 30 H 4.319470 3.757545 3.109412 4.277017 4.466002 31 H 4.386549 6.927060 7.150425 6.924692 5.335891 32 H 3.980754 5.465469 5.832817 5.780515 3.938410 33 H 3.393299 5.757527 6.244428 5.687537 3.917578 34 H 4.097757 7.970779 7.741220 7.339045 6.890921 35 H 2.928240 7.012391 6.928840 6.184829 5.905968 36 H 3.307487 7.461794 6.964041 6.522584 6.868281 37 H 4.847047 7.362287 6.941021 7.273732 6.681947 38 H 4.376080 7.098453 6.305904 6.722847 6.951192 39 H 4.312418 6.048326 5.454215 6.082365 5.856726 40 H 6.403365 8.168180 6.639632 6.859009 9.551157 41 H 6.703712 7.776559 6.097151 6.769341 9.398484 42 H 6.671845 8.634161 7.054711 7.544594 9.874441 26 27 28 29 30 26 H 0.000000 27 H 1.753378 0.000000 28 H 4.396693 3.476394 0.000000 29 H 4.267150 3.128085 1.750322 0.000000 30 H 4.903722 4.276412 1.752053 1.756531 0.000000 31 H 4.482967 3.654558 5.546178 4.006510 5.383305 32 H 3.563688 2.301325 3.889386 2.496440 4.048595 33 H 2.844870 2.341584 5.078499 3.943781 5.206361 34 H 5.548396 5.554054 7.189135 5.710091 6.435687 35 H 4.341995 4.836728 6.891128 5.712425 6.320485 36 H 5.478519 5.884331 7.133632 5.889616 6.149064 37 H 6.061420 5.314431 5.471419 3.773449 4.520888 38 H 6.263442 5.902557 5.608238 4.178369 4.236222 39 H 5.553763 4.824027 4.055281 2.544620 2.853915 40 H 8.883519 9.679375 8.834836 8.648054 7.399666 41 H 9.017471 9.559479 8.095944 8.041731 6.588936 42 H 9.238510 9.751722 8.676012 8.264804 7.055822 31 32 33 34 35 31 H 0.000000 32 H 1.747362 0.000000 33 H 1.748113 1.759324 0.000000 34 H 2.861495 4.152892 3.477198 0.000000 35 H 3.344430 4.191682 2.999029 1.748583 0.000000 36 H 4.124092 4.918749 4.251663 1.749736 1.748255 37 H 2.835354 3.259100 4.087069 3.208066 4.329912 38 H 4.105670 4.304870 4.900874 3.485650 4.338535 39 H 3.692401 3.243907 4.370835 4.312927 4.905022 40 H 9.789364 9.558547 9.510543 8.256744 7.832311 41 H 9.807617 9.363897 9.636509 8.671666 8.415094 42 H 9.366555 9.233392 9.401964 7.827618 7.783042 36 37 38 39 40 36 H 0.000000 37 H 3.867623 0.000000 38 H 3.299617 1.744882 0.000000 39 H 4.409891 1.748109 1.751375 0.000000 40 H 6.607778 8.368919 6.693863 7.518283 0.000000 41 H 7.191229 8.109980 6.443201 7.004690 1.773816 42 H 6.328739 7.516168 5.775810 6.744769 1.770170 41 42 41 H 0.000000 42 H 1.757464 0.000000 Interatomic angles: C1-C2-N3=121.4754 C2-N3-C4=119.1767 N3-C4-C5=121.5217 C2-C1-C6=121.4439 C1-C6-C7=122.072 C6-C7-Si8=117.3776 C7-Si8-C9=115.092 C7-Si8-C10=107.7979 C9-Si8-C10=104.0209 C7-Si8-C11=109.9044 C9-Si8-C11=107.4291 C10-Si8-C11=112.5777 C6-C7-Si12=113.6364 Si8-C7-Si12=112.4537 C7-Si12-C13=113.544 C7-Si12-C14=108.8084 C13-Si12-C14=105.0829 C7-Si12-C15=110.9148 C13-Si12-C15=107.0337 C14-Si12-C15=111.3384 C2-N3-C16=120.2246 C4-N3-C16=120.5419 C2-C1-H17=117.8108 C6-C1-H17=120.7426 C1-C2-H18=121.6775 N3-C2-H18=116.8471 N3-C4-H19=116.9047 C5-C4-H19=121.5735 C4-C5-H20=117.3141 C6-C7-H21=104.3868 Si8-C7-H21=102.855 Si12-C7-H21=104.1671 Si8-C9-H22=106.5014 Si8-C9-H23=114.7171 H22-C9-H23=106.0985 Si8-C9-H24=113.42 H22-C9-H24=106.3485 H23-C9-H24=109.1186 Si8-C10-H25=108.6697 Si8-C10-H26=112.1389 H25-C10-H26=106.8424 Si8-C10-H27=114.0015 H25-C10-H27=107.0827 H26-C10-H27=107.7539 Si8-C11-H28=109.9389 Si8-C11-H29=113.0992 H28-C11-H29=107.2486 Si8-C11-H30=111.3707 H28-C11-H30=107.1912 H29-C11-H30=107.7328 Si12-C13-H31=106.9689 Si12-C13-H32=114.0679 H31-C13-H32=106.9678 Si12-C13-H33=113.0772 H31-C13-H33=107.0114 H32-C13-H33=108.3348 Si12-C14-H34=109.323 Si12-C14-H35=109.8612 H34-C14-H35=106.8185 Si12-C14-H36=116.2259 H34-C14-H36=107.1669 H35-C14-H36=107.0187 Si12-C15-H37=108.2827 Si12-C15-H38=115.0312 H37-C15-H38=106.7682 Si12-C15-H39=111.9229 H37-C15-H39=106.9475 H38-C15-H39=107.4816 N3-C16-H40=109.1079 N3-C16-H41=108.8868 H40-C16-H41=110.5526 N3-C16-H42=108.8067 H40-C16-H42=110.2534 H41-C16-H42=109.198 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.709248 1.209082 -0.348972 2 6 0 -3.061675 1.189770 -0.168596 3 7 0 -3.726180 0.039833 0.030641 4 6 0 -3.044739 -1.116488 0.040119 5 6 0 -1.691531 -1.148741 -0.134839 6 6 0 -0.951322 0.028123 -0.330839 7 6 0 0.565496 0.030587 -0.555791 8 14 0 1.559274 1.611129 0.029338 9 6 0 0.741147 3.273319 -0.380498 10 6 0 3.185855 1.655028 -0.924212 11 6 0 1.815396 1.553290 1.892041 12 14 0 1.438535 -1.637345 -0.029610 13 6 0 3.315477 -1.526083 -0.000611 14 6 0 1.044173 -2.964411 -1.317338 15 6 0 0.889017 -2.170506 1.697447 16 6 0 -5.214619 0.046162 0.178207 17 1 0 -1.244867 2.149607 -0.514211 18 1 0 -3.642414 2.087435 -0.179239 19 1 0 -3.611134 -2.010522 0.190426 20 1 0 -1.220646 -2.101415 -0.121542 21 1 0 0.679452 0.060769 -1.648466 22 1 0 1.513470 4.032953 -0.272909 23 1 0 -0.061201 3.562394 0.291586 24 1 0 0.387136 3.339662 -1.407604 25 1 0 3.549036 2.680003 -0.946130 26 1 0 3.063059 1.341678 -1.959575 27 1 0 3.968833 1.049677 -0.486944 28 1 0 2.315064 2.460117 2.226176 29 1 0 2.424509 0.713274 2.212466 30 1 0 0.865659 1.495367 2.421556 31 1 0 3.689770 -2.524790 0.220941 32 1 0 3.707678 -0.864113 0.764177 33 1 0 3.739015 -1.232954 -0.955763 34 1 0 1.511887 -3.902469 -1.022835 35 1 0 1.473680 -2.686345 -2.278671 36 1 0 -0.008036 -3.170454 -1.487122 37 1 0 1.559689 -2.955778 2.041994 38 1 0 -0.117970 -2.570921 1.755708 39 1 0 0.958864 -1.357017 2.414632 40 1 0 -5.665771 0.172212 -0.794766 41 1 0 -5.496932 0.854273 0.833947 42 1 0 -5.524472 -0.889254 0.614783 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5617688 0.3024038 0.2263204 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1419.0140899258 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65588149 A.U. after 11 cycles Convg = 0.7002D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000462649 -0.001562515 0.000678457 2 6 -0.000108574 0.000316096 -0.000166102 3 7 0.001553572 -0.001719716 0.000080085 4 6 -0.000324306 0.000270998 0.000166644 5 6 0.000001769 -0.000018036 -0.000360469 6 6 0.000072074 0.002535186 0.000143201 7 6 -0.000314703 0.000353500 0.000027827 8 14 0.000376843 -0.000310355 -0.000312278 9 6 -0.000250956 -0.000037415 -0.000442316 10 6 -0.000102966 0.000030514 0.000105612 11 6 0.000128124 -0.000025572 0.000053991 12 14 0.000083596 -0.001146814 -0.000001499 13 6 -0.000220025 0.000325286 0.000142271 14 6 0.000128219 -0.000120935 -0.000162593 15 6 0.000077914 -0.000043797 -0.000208883 16 6 -0.000792911 0.001100950 -0.000055951 17 1 0.000721610 -0.000479736 0.000717099 18 1 -0.000090498 -0.000177427 0.000218780 19 1 -0.000079505 -0.000092532 -0.000138181 20 1 -0.000071658 -0.000131502 0.000051846 21 1 0.000022889 0.000034183 -0.000076677 22 1 -0.000009487 -0.000006645 -0.000088772 23 1 -0.000025157 0.000470575 -0.000114080 24 1 -0.000034775 0.000078857 -0.000082820 25 1 -0.000092375 0.000044037 -0.000030502 26 1 0.000011836 0.000037961 0.000037187 27 1 -0.000044470 0.000049590 -0.000009097 28 1 0.000020456 0.000021546 -0.000059345 29 1 0.000076119 0.000026858 0.000119503 30 1 -0.000038340 0.000099242 -0.000194788 31 1 0.000002895 0.000050942 -0.000001673 32 1 0.000117630 -0.000092677 -0.000051674 33 1 0.000018247 -0.000057714 0.000031123 34 1 -0.000012298 -0.000022592 0.000069607 35 1 0.000025605 0.000016179 0.000009024 36 1 0.000017507 0.000081584 0.000063288 37 1 -0.000012251 0.000106018 0.000023624 38 1 -0.000075764 0.000022495 -0.000073491 39 1 -0.000190473 0.000125797 -0.000054759 40 1 0.000218863 0.000245572 -0.000141936 41 1 -0.000472320 -0.000001000 0.000118509 42 1 0.000150694 -0.000396984 -0.000029793 ------------------------------------------------------------------- Cartesian Forces: Max 0.002535186 RMS 0.000419564 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000257( 1) 3 N 2 -0.000004( 2) 1 0.000012( 42) 4 C 3 -0.000276( 3) 2 -0.001530( 43) 1 -0.000487( 82) 0 5 C 4 0.000306( 4) 3 -0.000171( 44) 2 -0.000312( 83) 0 6 C 1 0.000393( 5) 2 -0.000828( 45) 3 -0.001119( 84) 0 7 C 6 0.001277( 6) 1 0.003615( 46) 2 -0.000245( 85) 0 8 Si 7 0.000683( 7) 6 0.005742( 47) 1 0.004435( 86) 0 9 C 8 -0.000086( 8) 7 0.003790( 48) 6 0.000472( 87) 0 10 C 8 -0.000147( 9) 7 0.000926( 49) 6 0.000183( 88) 0 11 C 8 0.000145( 10) 7 -0.000279( 50) 6 0.000537( 89) 0 12 Si 7 -0.000133( 11) 6 0.001365( 51) 1 0.000794( 90) 0 13 C 12 -0.000082( 12) 7 -0.000064( 52) 6 0.000574( 91) 0 14 C 12 0.000133( 13) 7 0.000288( 53) 6 -0.000234( 92) 0 15 C 12 -0.000025( 14) 7 -0.000295( 54) 6 -0.001562( 93) 0 16 C 3 -0.000120( 15) 2 -0.002412( 55) 1 -0.001823( 94) 0 17 H 1 -0.000967( 16) 2 -0.000603( 56) 3 -0.000869( 95) 0 18 H 2 0.000192( 17) 1 0.000280( 57) 6 0.000305( 96) 0 19 H 4 -0.000142( 18) 3 0.000144( 58) 2 0.000169( 97) 0 20 H 5 -0.000085( 19) 4 -0.000035( 59) 3 0.000237( 98) 0 21 H 7 -0.000018( 20) 6 0.000173( 60) 1 -0.000035( 99) 0 22 H 9 0.000067( 21) 8 -0.000093( 61) 7 0.000076( 100) 0 23 H 9 0.000167( 22) 8 -0.000403( 62) 7 0.000765( 101) 0 24 H 9 -0.000087( 23) 8 0.000044( 63) 7 -0.000149( 102) 0 25 H 10 0.000102( 24) 8 -0.000037( 64) 7 0.000054( 103) 0 26 H 10 -0.000035( 25) 8 -0.000080( 65) 7 -0.000027( 104) 0 27 H 10 0.000000( 26) 8 -0.000020( 66) 7 -0.000124( 105) 0 28 H 11 0.000019( 27) 8 0.000039( 67) 7 -0.000118( 106) 0 29 H 11 0.000009( 28) 8 0.000072( 68) 7 -0.000263( 107) 0 30 H 11 -0.000148( 29) 8 0.000328( 69) 7 -0.000085( 108) 0 31 H 13 0.000011( 30) 12 0.000013( 70) 7 -0.000097( 109) 0 32 H 13 -0.000123( 31) 12 0.000187( 71) 7 0.000077( 110) 0 33 H 13 0.000024( 32) 12 -0.000110( 72) 7 -0.000065( 111) 0 34 H 14 -0.000043( 33) 12 0.000071( 73) 7 0.000097( 112) 0 35 H 14 -0.000026( 34) 12 0.000030( 74) 7 0.000021( 113) 0 36 H 14 0.000038( 35) 12 -0.000138( 75) 7 -0.000130( 114) 0 37 H 15 0.000012( 36) 12 0.000196( 76) 7 0.000102( 115) 0 38 H 15 -0.000097( 37) 12 0.000006( 77) 7 -0.000087( 116) 0 39 H 15 0.000221( 38) 12 -0.000151( 78) 7 -0.000054( 117) 0 40 H 16 -0.000317( 39) 3 -0.000109( 79) 2 0.000306( 118) 0 41 H 16 0.000367( 40) 3 0.000021( 80) 2 0.000616( 119) 0 42 H 16 0.000013( 41) 3 -0.000053( 81) 2 -0.000819( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.005742408 RMS 0.000951628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 16 out of a maximum of 130 on scan point 7 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 14 15 16 Eigenvalues --- -0.00121 0.00166 0.00228 0.00252 0.00389 Eigenvalues --- 0.00422 0.00536 0.02066 0.03547 0.03882 Eigenvalues --- 0.04179 0.06810 0.07561 0.07655 0.07771 Eigenvalues --- 0.07851 0.07994 0.08091 0.08111 0.08263 Eigenvalues --- 0.08485 0.08591 0.08735 0.09175 0.09547 Eigenvalues --- 0.09711 0.10708 0.12910 0.13270 0.15747 Eigenvalues --- 0.16782 0.17543 0.17806 0.18322 0.18492 Eigenvalues --- 0.18665 0.19285 0.19611 0.19861 0.20093 Eigenvalues --- 0.20477 0.20585 0.21240 0.21777 0.22204 Eigenvalues --- 0.23050 0.24293 0.25948 0.26461 0.28276 Eigenvalues --- 0.29928 0.30110 0.30197 0.30608 0.31107 Eigenvalues --- 0.31400 0.31467 0.31725 0.32264 0.32447 Eigenvalues --- 0.32556 0.32803 0.33100 0.33559 0.33707 Eigenvalues --- 0.33758 0.34104 0.34217 0.34422 0.35109 Eigenvalues --- 0.35127 0.35491 0.36147 0.36405 0.37552 Eigenvalues --- 0.37646 0.38319 0.38332 0.38354 0.38403 Eigenvalues --- 0.38437 0.38494 0.38518 0.38539 0.38574 Eigenvalues --- 0.38616 0.38754 0.38934 0.39172 0.39287 Eigenvalues --- 0.39377 0.39513 0.39788 0.39904 0.40378 Eigenvalues --- 0.40714 0.40974 0.41169 0.41251 0.41319 Eigenvalues --- 0.41621 0.43858 0.44646 0.45818 0.47266 Eigenvalues --- 0.48296 0.49071 0.49578 0.51838 0.56228 Eigenvalues --- 0.57971 0.60052 0.61819 0.75366 0.83074 Eigenvalues --- 0.90765 2.11727 3.46803 24.160071000.00000 RFO step: Lambda=-1.53534002D-03. Quartic linear search produced a step of 0.94138. Maximum step size ( 0.200) exceeded in Quadratic search. -- Step size scaled by 0.106 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57861 -0.00026 -0.00091 -0.00022 -0.00113 2.57747 r2 2.53788 0.00000 0.00129 0.00033 0.00162 2.53950 r3 2.53641 -0.00028 -0.00107 -0.00055 -0.00162 2.53479 r4 2.57920 0.00031 0.00085 0.00019 0.00103 2.58023 r5 2.65198 0.00039 0.00094 0.00014 0.00108 2.65306 r6 2.89772 0.00128 -0.00146 0.00029 -0.00116 2.89656 r7 3.69734 0.00068 -0.00004 -0.00087 -0.00090 3.69644 r8 3.58559 -0.00009 -0.00106 -0.00010 -0.00116 3.58443 r9 3.56400 -0.00015 0.00083 0.00014 0.00097 3.56497 r10 3.55480 0.00014 0.00015 0.00028 0.00043 3.55523 r11 3.69395 -0.00013 -0.00042 0.00072 0.00031 3.69425 r12 3.55355 -0.00008 0.00004 0.00024 0.00027 3.55383 r13 3.57297 0.00013 -0.00076 -0.00025 -0.00101 3.57195 r14 3.57001 -0.00003 0.00058 -0.00008 0.00051 3.57052 r15 2.82656 -0.00012 0.00006 -0.00009 -0.00003 2.82653 r16 2.00662 -0.00097 0.00011 -0.00087 -0.00076 2.00586 r17 2.02048 0.00019 0.00024 0.00018 0.00041 2.02090 r18 2.02006 -0.00014 -0.00029 -0.00014 -0.00043 2.01963 r19 2.00836 -0.00008 0.00018 0.00010 0.00028 2.00864 r20 2.07684 -0.00002 -0.00023 0.00054 0.00031 2.07714 r21 2.05720 0.00007 0.00019 -0.00002 0.00017 2.05737 r22 2.05192 0.00017 -0.00004 0.00038 0.00034 2.05226 r23 2.05683 -0.00009 -0.00004 -0.00017 -0.00021 2.05662 r24 2.05534 0.00010 -0.00012 0.00011 -0.00001 2.05533 r25 2.05732 -0.00004 0.00017 0.00008 0.00024 2.05757 r26 2.04467 0.00000 0.00027 -0.00002 0.00024 2.04491 r27 2.05594 0.00002 0.00003 0.00004 0.00006 2.05600 r28 2.05217 0.00001 -0.00033 -0.00034 -0.00067 2.05150 r29 2.05776 -0.00015 0.00011 0.00018 0.00029 2.05804 r30 2.05850 0.00001 0.00008 0.00004 0.00013 2.05863 r31 2.05009 -0.00012 -0.00006 -0.00101 -0.00107 2.04902 r32 2.05070 0.00002 0.00015 0.00063 0.00078 2.05149 r33 2.05750 -0.00004 0.00008 0.00006 0.00015 2.05764 r34 2.05794 -0.00003 -0.00005 -0.00028 -0.00033 2.05761 r35 2.05140 0.00004 0.00026 0.00018 0.00044 2.05184 r36 2.05726 0.00001 -0.00001 -0.00011 -0.00012 2.05714 r37 2.05081 -0.00010 0.00000 0.00010 0.00010 2.05091 r38 2.05364 0.00022 -0.00012 0.00021 0.00008 2.05372 r39 2.04064 -0.00032 0.00003 -0.00006 -0.00003 2.04062 r40 2.03770 0.00037 0.00036 0.00030 0.00066 2.03836 r41 2.03671 0.00001 -0.00042 -0.00021 -0.00064 2.03607 a1 2.12015 0.00001 -0.00005 0.00044 0.00039 2.12053 a2 2.08003 -0.00153 0.00003 -0.00003 0.00001 2.08004 a3 2.12095 -0.00017 0.00000 -0.00033 -0.00033 2.12062 a4 2.11960 -0.00083 -0.00020 -0.00021 -0.00041 2.11919 a5 2.13056 0.00361 -0.00060 0.00462 0.00403 2.13458 a6 2.04863 0.00574 0.00416 0.01309 0.01724 2.06587 a7 2.00873 0.00379 0.00482 0.00824 0.01306 2.02179 a8 1.88143 0.00093 -0.00661 -0.00347 -0.01008 1.87134 a9 1.91819 -0.00028 0.00156 -0.00076 0.00080 1.91900 a10 1.98333 0.00136 0.00145 0.00065 0.00210 1.98543 a11 1.98172 -0.00006 -0.00135 -0.00088 -0.00223 1.97948 a12 1.89907 0.00029 -0.00214 0.00507 0.00293 1.90199 a13 1.93583 -0.00030 0.00153 -0.00351 -0.00197 1.93385 a14 2.09831 -0.00241 -0.00455 -0.00243 -0.00698 2.09134 a15 2.05619 -0.00060 0.00081 -0.00007 0.00074 2.05693 a16 2.12367 0.00028 0.00075 0.00019 0.00094 2.12462 a17 2.04037 0.00014 0.00075 0.00043 0.00119 2.04156 a18 2.04752 -0.00004 -0.00011 0.00007 -0.00004 2.04748 a19 1.82189 0.00017 0.00071 -0.00394 -0.00323 1.81866 a20 1.85880 -0.00009 -0.00131 -0.00014 -0.00145 1.85735 a21 2.00219 -0.00040 -0.00140 -0.00216 -0.00356 1.99863 a22 1.97955 0.00004 0.00127 0.00164 0.00291 1.98246 a23 1.89664 -0.00004 0.00227 -0.00029 0.00198 1.89863 a24 1.95719 -0.00008 -0.00068 -0.00121 -0.00188 1.95531 a25 1.98970 -0.00002 -0.00105 0.00185 0.00080 1.99050 a26 1.91880 0.00004 -0.00085 -0.00005 -0.00089 1.91790 a27 1.97395 0.00007 0.00260 0.00222 0.00482 1.97877 a28 1.94378 0.00033 -0.00166 -0.00170 -0.00336 1.94042 a29 1.86696 0.00001 0.00018 0.00010 0.00029 1.86725 a30 1.99086 0.00019 0.00205 0.00314 0.00519 1.99605 a31 1.97357 -0.00011 -0.00221 -0.00251 -0.00472 1.96885 a32 1.90805 0.00007 0.00214 -0.00142 0.00073 1.90877 a33 1.91744 0.00003 -0.00058 0.00420 0.00362 1.92106 a34 2.02852 -0.00014 -0.00228 -0.00336 -0.00564 2.02288 a35 1.88989 0.00020 -0.00071 0.00223 0.00152 1.89141 a36 2.00767 0.00001 -0.00116 -0.00050 -0.00166 2.00601 a37 1.95342 -0.00015 0.00205 -0.00204 0.00001 1.95343 a38 1.90429 -0.00011 0.00013 -0.00017 -0.00003 1.90426 a39 1.90043 0.00002 0.00047 0.00052 0.00099 1.90142 a40 1.89904 -0.00005 -0.00050 -0.00035 -0.00086 1.89818 d1 -0.01072 -0.00049 -0.00057 -0.00131 -0.00188 -0.01260 d2 0.01141 -0.00031 0.00023 -0.00078 -0.00055 0.01086 d3 -0.00299 -0.00112 0.00029 0.00202 0.00231 -0.00068 d4 3.12293 -0.00025 0.00233 -0.00379 -0.00146 3.12148 d6 5.53321 0.00047 0.02611 0.02111 0.04722 5.58042 d7 3.51649 0.00018 0.02454 0.02019 0.04473 3.56122 d8 1.36919 0.00054 0.02501 0.01870 0.04371 1.41290 d10 3.32984 0.00057 0.00388 0.00433 0.00821 3.33805 d11 1.29422 -0.00023 0.00378 -0.00080 0.00298 1.29720 d12 5.43418 -0.00156 0.00551 0.00036 0.00587 5.44006 d13 3.17846 -0.00182 0.00147 -0.00614 -0.00467 3.17379 d14 3.12822 -0.00087 -0.00049 -0.00163 -0.00211 3.12611 d15 3.13885 0.00031 0.00039 0.00134 0.00173 3.14057 d16 3.15362 0.00017 -0.00005 -0.00038 -0.00043 3.15319 d17 3.14829 0.00024 -0.00031 0.00166 0.00135 3.14964 d18 4.84913 -0.00004 -0.00082 -0.00280 -0.00361 4.84551 d19 3.42725 0.00008 -0.02132 0.00322 -0.01810 3.40915 d20 1.38438 0.00076 -0.02049 0.00497 -0.01552 1.36886 d21 5.46284 -0.00015 -0.02192 0.00429 -0.01764 5.44521 d22 2.73085 0.00005 -0.01064 0.00287 -0.00777 2.72309 d23 0.67343 -0.00003 -0.01175 0.00359 -0.00816 0.66527 d24 4.81359 -0.00012 -0.00955 0.00390 -0.00565 4.80793 d25 3.20074 -0.00012 -0.01105 -0.01599 -0.02703 3.17371 d26 1.10907 -0.00026 -0.01235 -0.01728 -0.02963 1.07944 d27 5.27171 -0.00009 -0.01335 -0.01702 -0.03037 5.24134 d28 3.22313 -0.00010 -0.01645 -0.06416 -0.08061 3.14251 d29 1.16252 0.00008 -0.01823 -0.06554 -0.08378 1.07874 d30 5.27473 -0.00007 -0.01790 -0.06514 -0.08303 5.19170 d31 3.15931 0.00010 0.02144 -0.02110 0.00033 3.15965 d32 1.11876 0.00002 0.02033 -0.02300 -0.00267 1.11610 d33 5.27861 -0.00013 0.02307 -0.02584 -0.00277 5.27583 d34 3.37043 0.00010 0.01510 -0.02892 -0.01383 3.35661 d35 1.28799 -0.00009 0.01747 -0.03052 -0.01305 1.27494 d36 5.42361 -0.00005 0.01611 -0.02830 -0.01219 5.41142 d37 1.33381 0.00031 -0.09539 -0.08195 -0.17735 1.15646 d38 5.50962 0.00062 -0.09819 -0.08352 -0.18170 5.32791 d39 3.43399 -0.00082 -0.09785 -0.08439 -0.18224 3.25175 d5 6.82218 0.00444 0.00104 0.00307 0.00411 6.82629 d9 2.87979 0.00079 0.00000 0.00000 0.00000 2.87979 Item Value Threshold Converged? Maximum Force 0.005742 0.002500 NO RMS Force 0.000953 0.001667 YES Maximum Displacement 0.182244 0.010000 NO RMS Displacement 0.032834 0.006667 NO Predicted change in Energy=-2.971991D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.363940( 1) 3 3 N 2 1.343845( 2) 1 121.498( 42) 4 4 C 3 1.341355( 3) 2 119.177( 43) 1 -0.722( 82) 0 5 5 C 4 1.365400( 4) 3 121.503( 44) 2 0.622( 83) 0 6 6 C 1 1.403940( 5) 2 121.421( 45) 3 -0.039( 84) 0 7 7 C 6 1.532795( 6) 1 122.303( 46) 2 178.848( 85) 0 8 8 Si 7 1.956071( 7) 6 118.366( 47) 1 391.118( 86) 0 9 9 C 8 1.896798( 8) 7 115.840( 48) 6 319.735( 87) 0 10 10 C 8 1.886502( 9) 7 107.220( 49) 6 204.043( 88) 0 11 11 C 8 1.881345( 10) 7 109.950( 50) 6 80.953( 89) 0 12 12 Si 7 1.954915( 11) 6 113.757( 51) 1 165.000( 90) 0 13 13 C 12 1.880606( 12) 7 113.416( 52) 6 191.256( 91) 0 14 14 C 12 1.890197( 13) 7 108.976( 53) 6 74.324( 92) 0 15 15 C 12 1.889436( 14) 7 110.802( 54) 6 311.692( 93) 0 16 16 C 3 1.495734( 15) 2 119.825( 55) 1 181.845( 94) 0 17 17 H 1 1.061455( 16) 2 117.853( 56) 3 179.113( 95) 0 18 18 H 2 1.069412( 17) 1 121.731( 57) 6 179.942( 96) 0 19 19 H 4 1.068740( 18) 3 116.973( 58) 2 180.665( 97) 0 20 20 H 5 1.062927( 19) 4 117.312( 59) 3 180.461( 98) 0 21 21 H 7 1.099178( 20) 6 104.202( 60) 1 277.628( 99) 0 22 22 H 9 1.088713( 21) 8 106.418( 61) 7 195.330(100) 0 23 23 H 9 1.086010( 22) 8 114.513( 62) 7 78.430(101) 0 24 24 H 9 1.088315( 23) 8 113.587( 63) 7 311.987(102) 0 25 25 H 10 1.087633( 24) 8 108.783( 64) 7 156.021(103) 0 26 26 H 10 1.088818( 25) 8 112.031( 65) 7 38.117(104) 0 27 27 H 10 1.082121( 26) 8 114.048( 66) 7 275.474(105) 0 28 28 H 11 1.087989( 27) 8 109.888( 67) 7 181.840(106) 0 29 29 H 11 1.085610( 28) 8 113.375( 68) 7 61.847(107) 0 30 30 H 11 1.089069( 29) 8 111.178( 69) 7 300.307(108) 0 31 31 H 13 1.089377( 30) 12 106.985( 70) 7 180.053(109) 0 32 32 H 13 1.084294( 31) 12 114.365( 71) 7 61.807(110) 0 33 33 H 13 1.085600( 32) 12 112.807( 72) 7 297.462(111) 0 34 34 H 14 1.088858( 33) 12 109.365( 73) 7 181.034(112) 0 35 35 H 14 1.088843( 34) 12 110.069( 74) 7 63.948(113) 0 36 36 H 14 1.085785( 35) 12 115.903( 75) 7 302.283(114) 0 37 37 H 15 1.088590( 36) 12 108.370( 76) 7 192.319(115) 0 38 38 H 15 1.085295( 37) 12 114.936( 77) 7 73.049(116) 0 39 39 H 15 1.086782( 38) 12 111.923( 78) 7 310.052(117) 0 40 40 H 16 1.079848( 39) 3 109.106( 79) 2 66.261(118) 0 41 41 H 16 1.078651( 40) 3 108.944( 80) 2 305.267(119) 0 42 42 H 16 1.077444( 41) 3 108.758( 81) 2 186.311(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.363940 3 7 0 1.145844 0.000000 2.066051 4 6 0 2.315263 -0.014762 1.409184 5 6 0 2.367217 -0.017121 0.044775 6 6 0 1.198072 0.000817 -0.731896 7 6 0 1.221824 -0.025224 -2.264285 8 14 0 -0.246983 0.831479 -3.231177 9 6 0 -1.978419 0.575832 -2.500002 10 6 0 -0.342516 0.022459 -4.932720 11 6 0 0.039066 2.688894 -3.318620 12 14 0 2.956839 0.444150 -3.033119 13 6 0 2.896822 0.737625 -4.889715 14 6 0 4.146738 -1.005178 -2.795562 15 6 0 3.635867 2.021030 -2.244237 16 6 0 1.102529 -0.041770 3.560574 17 1 0 -0.938370 -0.014530 -0.495920 18 1 0 -0.909558 0.000305 1.926386 19 1 0 3.204280 -0.025290 2.002265 20 1 0 3.329336 -0.036758 -0.406618 21 1 0 1.096385 -1.087357 -2.517919 22 1 0 -2.685730 0.862997 -3.276239 23 1 0 -2.202051 1.202375 -1.641601 24 1 0 -2.198401 -0.461194 -2.253805 25 1 0 -1.351049 0.142972 -5.321672 26 1 0 -0.147340 -1.047774 -4.887643 27 1 0 0.332922 0.449316 -5.662488 28 1 0 -0.794312 3.168133 -3.828064 29 1 0 0.943222 2.960688 -3.854509 30 1 0 0.100352 3.124862 -2.322503 31 1 0 3.908900 0.988546 -5.205122 32 1 0 2.258139 1.559992 -5.192188 33 1 0 2.600646 -0.146253 -5.446101 34 1 0 5.120956 -0.743390 -3.205414 35 1 0 3.793941 -1.873064 -3.350437 36 1 0 4.305621 -1.325280 -1.770271 37 1 0 4.478583 2.367277 -2.840032 38 1 0 3.998547 1.904701 -1.227971 39 1 0 2.900622 2.821333 -2.239235 40 1 0 0.697456 -0.991759 3.876023 41 1 0 0.489641 0.771576 3.915997 42 1 0 2.104074 0.076885 3.939670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363940 0.000000 3 N 2.362525 1.343845 0.000000 4 C 2.710436 2.315752 1.341355 0.000000 5 C 2.367702 2.710020 2.361694 1.365400 0.000000 6 C 1.403940 2.414105 2.798434 2.415074 1.403724 7 C 2.573029 3.828513 4.331076 3.832766 2.577547 8 Si 3.345573 4.676265 5.540031 5.367884 4.276216 9 C 3.239712 4.379015 5.562503 5.836629 5.070704 10 C 4.944649 6.306009 7.155314 6.876403 5.667423 11 C 4.271407 5.399819 6.119624 5.902793 4.904614 12 Si 4.259105 5.317358 5.429411 4.511793 3.167626 13 C 5.731054 6.931369 7.210596 6.370276 5.019892 14 C 5.101077 5.958798 5.800950 4.692026 3.494348 15 C 4.726594 5.506636 5.372463 4.385878 3.317094 16 C 3.727601 2.458153 1.495734 2.469805 3.736427 17 H 1.061455 2.083226 3.302705 3.770352 3.349517 18 H 2.130319 1.069412 2.060142 3.266068 3.778627 19 H 3.778507 3.267339 2.059578 1.068740 2.128968 20 H 3.354276 3.771035 3.298951 2.079895 1.062927 21 H 2.953696 4.177707 4.711430 4.249501 3.054148 22 H 4.323384 5.430393 6.630670 6.908949 6.110320 23 H 2.998264 3.915101 5.138170 5.585234 5.020881 24 H 3.182028 4.258374 5.482502 5.830090 5.130842 25 H 5.492356 6.822257 7.799575 7.666235 6.530688 26 H 5.000859 6.340491 7.150106 6.839705 5.631518 27 H 5.690034 7.048646 7.784153 7.358912 6.076905 28 H 5.032104 6.133914 6.967199 6.872339 5.927899 29 H 4.951018 6.073512 6.622670 6.200182 5.108769 30 H 3.894721 4.833704 5.487916 5.356170 4.540346 31 H 6.584072 7.707742 7.841023 6.877161 5.563233 32 H 5.872953 7.107432 7.506851 6.786842 5.470372 33 H 6.036950 7.291187 7.653121 6.862482 5.497353 34 H 6.086994 6.903319 6.643981 5.449525 4.321374 35 H 5.397017 6.334644 6.313409 5.319189 4.124019 36 H 4.840310 5.487989 5.143726 3.973401 2.960250 37 H 5.807537 6.582939 6.385985 5.330094 4.297131 38 H 4.596104 5.131692 4.755668 3.670472 2.823919 39 H 4.624684 5.418154 5.438258 4.658007 3.682125 40 H 4.061230 2.789371 2.112023 3.107591 4.291443 41 H 4.021207 2.710733 2.109083 3.199271 4.374208 42 H 4.466994 3.326774 2.105840 2.540937 3.904905 6 7 8 9 10 6 C 0.000000 7 C 1.532795 0.000000 8 Si 3.004095 1.956071 0.000000 9 C 3.680616 3.264719 1.896798 0.000000 10 C 4.474461 3.093538 1.886502 2.983374 0.000000 11 C 3.906430 3.142766 1.881345 3.034042 3.140191 12 Si 2.930091 1.954915 3.233222 4.965715 3.830411 13 C 4.551494 3.206312 3.555709 5.431840 3.317623 14 C 3.737028 3.130126 4.782035 6.332812 5.077094 15 C 3.508744 3.164674 4.179187 5.802950 5.200939 16 C 4.293745 5.826105 6.979372 6.826731 8.615587 17 H 2.149489 2.791715 2.945399 2.333790 4.476785 18 H 3.392427 4.701613 5.265957 4.589837 6.882540 19 H 3.391340 4.704634 6.327257 6.891453 7.789484 20 H 2.156271 2.809389 4.639184 5.738448 5.828517 21 H 2.093882 1.099178 2.448531 3.495846 3.022150 22 H 4.722388 4.133033 2.439367 1.088713 2.990165 23 H 3.719158 3.690211 2.546882 1.086010 3.959992 24 H 3.750425 3.447915 2.536591 1.088315 3.294665 25 H 5.252073 3.999448 2.462352 2.922805 1.087633 26 H 4.492206 3.130851 2.507071 3.419032 1.088818 27 H 5.025970 3.544449 2.528559 3.919135 1.082121 28 H 4.856721 4.087510 2.473013 3.144182 3.364469 29 H 4.310046 3.394421 2.517669 4.007270 3.383615 30 H 3.673510 3.344268 2.491171 3.293987 4.078513 31 H 5.322964 4.110550 4.603530 6.492190 4.368302 32 H 4.842414 3.487043 3.263730 5.115160 3.032282 33 H 4.920628 3.469834 3.737759 5.492608 2.992362 34 H 4.696931 4.074888 5.594251 7.255280 5.780972 35 H 4.136028 3.348138 4.863933 6.327754 4.817354 36 H 3.534631 3.382898 5.245193 6.605747 5.781233 37 H 4.561373 4.081914 4.984239 6.709528 5.755042 38 H 3.422503 3.536770 4.815512 6.253645 6.009395 39 H 3.622990 3.304826 3.853684 5.377296 5.060287 40 H 4.740121 6.237992 7.397868 7.090229 8.927718 41 H 4.764331 6.274302 7.185283 6.877112 8.919274 42 H 4.759218 6.267204 7.584057 7.641012 9.203699 11 12 13 14 15 11 C 0.000000 12 Si 3.692396 0.000000 13 C 3.800337 1.880606 0.000000 14 C 5.549120 1.890197 2.997521 0.000000 15 C 3.812784 1.889436 3.031809 3.118154 0.000000 16 C 7.477352 6.866686 8.673773 7.113075 6.660990 17 H 4.028836 4.671233 5.880465 5.668162 5.303185 18 H 5.969797 6.304182 7.841645 6.990989 6.491403 19 H 6.759970 5.063269 6.940890 4.986737 4.733547 20 H 5.170572 2.696022 4.570000 2.704263 2.775842 21 H 4.002389 2.464190 3.492499 3.064065 4.023176 22 H 3.280275 5.663313 5.812393 7.099560 6.509121 23 H 3.169343 5.396793 6.063394 6.819974 5.925762 24 H 4.007885 5.291831 5.860588 6.391417 6.340364 25 H 3.525104 4.887339 4.310987 6.158340 6.153620 26 H 4.057003 3.911652 3.529105 4.776790 5.542365 27 H 3.255116 3.714639 2.693304 4.987987 5.006413 28 H 1.087989 4.703526 4.545211 6.549547 4.842607 29 H 1.085610 3.326003 3.135317 5.206916 3.275098 30 H 1.089069 3.981295 4.484386 5.801229 3.704651 31 H 4.628789 2.433183 1.089377 3.136476 3.147604 32 H 3.115921 2.528807 1.084294 3.986317 3.286504 33 H 4.373320 2.509568 1.085600 3.186458 4.002591 34 H 6.133433 2.474538 3.158647 1.088858 3.281976 35 H 5.908601 2.484131 3.160679 1.088843 4.051251 36 H 6.059247 2.558296 3.996401 1.085785 3.445432 37 H 4.476807 2.459961 3.059237 3.389034 1.088590 38 H 4.545686 2.544980 3.998028 3.308579 1.085295 39 H 3.061228 2.506873 3.371483 4.062572 1.086782 40 H 8.108241 7.409649 9.201421 7.510511 7.427567 41 H 7.497920 7.381360 9.128868 7.847052 7.029108 42 H 7.985588 7.034336 8.889492 7.120862 6.660840 16 17 18 19 20 16 C 0.000000 17 H 4.541053 0.000000 18 H 2.592458 2.422523 0.000000 19 H 2.616478 4.837622 4.114617 0.000000 20 H 4.549429 4.268698 4.838647 2.412154 0.000000 21 H 6.167769 3.062624 4.995864 5.099340 3.247679 22 H 7.868387 3.399043 5.564739 7.958886 6.724976 23 H 6.287350 2.095312 3.980708 6.634254 5.801455 24 H 6.699184 2.208471 4.398647 6.891524 5.843639 25 H 9.216750 4.845926 7.262893 8.626667 6.789409 26 H 8.599221 4.580453 6.936169 7.729790 5.760991 27 H 9.268136 5.340858 7.703011 8.198681 6.069509 28 H 8.276077 4.610128 6.569787 7.757539 6.243564 29 H 8.001474 4.865432 6.753918 6.951995 5.154238 30 H 6.755925 3.777715 5.369901 6.185583 4.908441 31 H 9.261463 6.832186 8.663288 7.312371 4.940929 32 H 8.972844 5.895059 7.946132 7.427547 5.157398 33 H 9.131017 6.086566 8.166797 7.473765 5.093071 34 H 7.900546 6.677427 7.953336 5.595466 3.397424 35 H 7.639334 5.830711 7.312816 5.693276 3.500565 36 H 6.350205 5.553510 6.528441 4.139439 2.114940 37 H 7.626861 6.364845 7.573200 5.549420 3.608554 38 H 5.925018 5.347195 6.137278 3.845796 2.211725 39 H 6.713291 5.081252 6.310948 5.117205 3.422128 40 H 1.079848 4.769150 2.714364 3.275546 5.116624 41 H 1.078651 4.703423 2.551699 3.415644 5.234717 42 H 1.077444 5.379524 3.625073 2.230343 4.517123 21 22 23 24 25 21 H 0.000000 22 H 4.322420 0.000000 23 H 4.109803 1.738149 0.000000 24 H 3.364142 1.742510 1.772644 0.000000 25 H 3.919780 2.546293 3.922941 3.239573 0.000000 26 H 2.676567 3.562456 4.452168 3.389400 1.747906 27 H 3.582255 3.870087 4.812558 4.342320 1.745211 28 H 4.837397 3.032429 3.259840 4.197830 3.419419 29 H 4.265747 4.231311 4.228637 4.913382 3.918644 30 H 4.332788 3.713206 3.075817 4.260139 4.471381 31 H 4.409157 6.872080 7.077296 6.936219 5.328756 32 H 3.938254 5.347757 5.712080 5.707892 3.879555 33 H 3.423847 5.802815 6.273669 5.772417 3.964219 34 H 4.097333 7.970561 7.736792 7.386351 6.866662 35 H 2.930398 7.034036 6.952005 6.253331 5.866949 36 H 3.303752 7.479002 6.982506 6.578963 6.838576 37 H 4.845360 7.333519 6.886516 7.275027 6.714959 38 H 4.363361 7.068246 6.253940 6.712075 6.962776 39 H 4.314023 6.009807 5.386601 6.064258 5.895061 40 H 6.407088 8.126556 6.607991 6.800168 9.491132 41 H 6.724510 7.862543 6.190128 6.841911 9.440223 42 H 6.638625 8.696524 7.138629 7.560420 9.885075 26 27 28 29 30 26 H 0.000000 27 H 1.752803 0.000000 28 H 4.394902 3.468102 0.000000 29 H 4.280708 3.154083 1.750073 0.000000 30 H 4.904303 4.285805 1.751858 1.756253 0.000000 31 H 4.549777 3.645212 5.363496 3.809034 5.232434 32 H 3.560831 2.271836 3.710042 2.341013 3.916625 33 H 2.945513 2.354591 5.012877 3.864363 5.168029 34 H 5.538726 5.512262 7.118856 5.620941 6.399169 35 H 4.310197 4.766307 6.833291 5.634345 6.299088 36 H 5.442782 5.837883 7.101731 5.832606 6.147601 37 H 6.103642 5.369481 5.424112 3.725597 4.473329 38 H 6.268866 5.934634 5.597163 4.165191 4.228796 39 H 5.592328 4.892669 4.036977 2.541642 2.817903 40 H 8.804468 9.653641 8.881612 8.685814 7.464907 41 H 9.012206 9.585185 8.207466 8.085710 6.678951 42 H 9.179062 9.771239 8.848398 8.391252 7.247060 31 32 33 34 35 31 H 0.000000 32 H 1.746920 0.000000 33 H 1.748532 1.758708 0.000000 34 H 2.909899 4.177148 3.424794 0.000000 35 H 3.412019 4.187673 2.966081 1.748761 0.000000 36 H 4.160453 4.922041 4.220044 1.750143 1.748945 37 H 2.796263 3.333874 4.078734 3.197248 4.325476 38 H 4.082291 4.343139 4.894196 3.490339 4.337998 39 H 3.629355 3.274706 4.379559 4.309366 4.906134 40 H 9.833726 9.548802 9.551912 8.353191 7.911173 41 H 9.743367 9.311725 9.640935 8.628945 8.409137 42 H 9.365668 9.252793 9.401546 7.799144 7.733280 36 37 38 39 40 36 H 0.000000 37 H 3.848283 0.000000 38 H 3.289553 1.744463 0.000000 39 H 4.403219 1.748452 1.751658 0.000000 40 H 6.709004 8.407464 6.733309 7.535914 0.000000 41 H 7.161854 8.006363 6.329044 6.921070 1.775989 42 H 6.278240 7.539798 5.799522 6.807741 1.767662 41 42 41 H 0.000000 42 H 1.757712 0.000000 Interatomic angles: C1-C2-N3=121.4977 C2-N3-C4=119.1773 N3-C4-C5=121.5028 C2-C1-C6=121.4205 C1-C6-C7=122.3027 C6-C7-Si8=118.3655 C7-Si8-C9=115.8401 C7-Si8-C10=107.2201 C9-Si8-C10=104.1027 C7-Si8-C11=109.9503 C9-Si8-C11=106.8442 C10-Si8-C11=112.9028 C6-C7-Si12=113.7566 Si8-C7-Si12=111.523 C7-Si12-C13=113.4161 C7-Si12-C14=108.9761 C13-Si12-C14=105.2968 C7-Si12-C15=110.8016 C13-Si12-C15=107.0629 C14-Si12-C15=111.1747 C2-N3-C16=119.8247 C4-N3-C16=120.9472 C2-C1-H17=117.8532 C6-C1-H17=120.7208 C1-C2-H18=121.7315 N3-C2-H18=116.7708 N3-C4-H19=116.9726 C5-C4-H19=121.5245 C4-C5-H20=117.312 C6-C7-H21=104.2017 Si8-C7-H21=102.9122 Si12-C7-H21=104.0366 Si8-C9-H22=106.4183 Si8-C9-H23=114.5131 H22-C9-H23=106.1172 Si8-C9-H24=113.5868 H22-C9-H24=106.3382 H23-C9-H24=109.2265 Si8-C10-H25=108.7834 Si8-C10-H26=112.031 H25-C10-H26=106.8541 Si8-C10-H27=114.0475 H25-C10-H27=107.0921 H26-C10-H27=107.6838 Si8-C11-H28=109.8878 Si8-C11-H29=113.3752 H28-C11-H29=107.2495 Si8-C11-H30=111.1779 H28-C11-H30=107.1608 H29-C11-H30=107.7225 Si12-C13-H31=106.9854 Si12-C13-H32=114.3653 H31-C13-H32=106.9643 Si12-C13-H33=112.8066 H31-C13-H33=107.0142 H32-C13-H33=108.2904 Si12-C14-H34=109.3646 Si12-C14-H35=110.0688 H34-C14-H35=106.841 Si12-C14-H36=115.9025 H34-C14-H36=107.1809 H35-C14-H36=107.0758 Si12-C15-H37=108.3698 Si12-C15-H38=114.9361 H37-C15-H38=106.7319 Si12-C15-H39=111.9235 H37-C15-H39=106.9791 H38-C15-H39=107.4999 N3-C16-H40=109.1061 N3-C16-H41=108.9436 H40-C16-H41=110.7299 N3-C16-H42=108.7577 H40-C16-H42=110.0473 H41-C16-H42=109.2201 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.719939 1.223000 -0.348122 2 6 0 -3.072012 1.204206 -0.169575 3 7 0 -3.737935 0.054159 0.030072 4 6 0 -3.057989 -1.102049 0.039470 5 6 0 -1.704393 -1.135182 -0.136582 6 6 0 -0.962856 0.040815 -0.330476 7 6 0 0.553465 0.035774 -0.554540 8 14 0 1.583888 1.593683 0.026288 9 6 0 0.780650 3.282068 -0.293099 10 6 0 3.163768 1.634021 -1.003878 11 6 0 1.917656 1.489711 1.874868 12 14 0 1.421696 -1.634998 -0.028814 13 6 0 3.298416 -1.521323 0.012145 14 6 0 1.030500 -2.962554 -1.316217 15 6 0 0.860895 -2.169260 1.694565 16 6 0 -5.225979 0.072637 0.180415 17 1 0 -1.254840 2.162318 -0.515610 18 1 0 -3.653400 2.101699 -0.181167 19 1 0 -3.623931 -1.996009 0.190306 20 1 0 -1.234204 -2.088384 -0.124588 21 1 0 0.664601 0.061462 -1.647783 22 1 0 1.568605 4.024449 -0.177807 23 1 0 0.004662 3.553355 0.416594 24 1 0 0.397061 3.397386 -1.305023 25 1 0 3.538406 2.654743 -1.030683 26 1 0 2.986164 1.335726 -2.035867 27 1 0 3.959975 1.013117 -0.614624 28 1 0 2.462605 2.372443 2.202796 29 1 0 2.507674 0.623524 2.157971 30 1 0 0.988048 1.457124 2.441295 31 1 0 3.670010 -2.499971 0.313656 32 1 0 3.687564 -0.802046 0.724112 33 1 0 3.728180 -1.304315 -0.960859 34 1 0 1.496126 -3.901172 -1.019903 35 1 0 1.459344 -2.687671 -2.278563 36 1 0 -0.022987 -3.165741 -1.482979 37 1 0 1.518288 -2.966278 2.037528 38 1 0 -0.152013 -2.555453 1.746891 39 1 0 0.939862 -1.360252 2.415928 40 1 0 -5.671850 0.379620 -0.753947 41 1 0 -5.489489 0.756304 0.972028 42 1 0 -5.560181 -0.917881 0.441314 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5648553 0.3008281 0.2259869 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1419.0369661759 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65588024 A.U. after 12 cycles Convg = 0.2344D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000243212 -0.001817543 -0.000002992 2 6 -0.000120127 0.000656459 -0.000121157 3 7 0.000616979 -0.002571501 -0.000018434 4 6 -0.000185406 0.000290778 0.000097041 5 6 -0.000119861 0.000151544 -0.000173615 6 6 0.000701224 0.003341305 0.000197478 7 6 0.000003014 -0.000490042 -0.000119860 8 14 -0.000511290 -0.000273401 0.000121919 9 6 0.000418557 -0.000357693 0.000445727 10 6 0.000041272 0.000103344 -0.000105244 11 6 0.000368348 0.000153308 -0.000128393 12 14 0.000281105 -0.000677982 0.000127192 13 6 0.000047935 0.000314685 -0.000117346 14 6 0.000195840 -0.000024074 0.000040448 15 6 0.000056236 -0.000051364 -0.000104729 16 6 -0.000200230 0.001649149 -0.000009363 17 1 -0.000528233 0.000044546 -0.000267487 18 1 -0.000053886 -0.000235797 0.000119144 19 1 -0.000039317 -0.000210773 -0.000028662 20 1 -0.000270341 -0.000214023 0.000245874 21 1 -0.000251597 0.000241718 -0.000231502 22 1 0.000047286 0.000026075 -0.000107869 23 1 0.000357166 0.000016805 0.000475242 24 1 -0.000131128 0.000098145 -0.000038124 25 1 -0.000056932 0.000046270 -0.000002117 26 1 -0.000063599 0.000054513 0.000047315 27 1 -0.000199263 -0.000103182 -0.000009309 28 1 -0.000048114 -0.000023619 0.000010012 29 1 -0.000281443 0.000221779 0.000360240 30 1 -0.000076869 0.000053449 -0.000256500 31 1 0.000030708 -0.000222670 -0.000059541 32 1 0.000706146 -0.000245199 -0.000117209 33 1 -0.000156573 0.000021024 0.000090356 34 1 -0.000066793 -0.000036620 0.000080394 35 1 -0.000065599 0.000012629 0.000031928 36 1 0.000175528 -0.000086873 -0.000130046 37 1 -0.000058584 0.000104911 -0.000078466 38 1 -0.000101536 0.000200529 -0.000166322 39 1 -0.000079754 0.000088200 -0.000019225 40 1 0.000275649 0.000364320 -0.000198224 41 1 -0.000666609 -0.000059028 0.000086311 42 1 0.000253300 -0.000554102 0.000035115 ------------------------------------------------------------------- Cartesian Forces: Max 0.003341305 RMS 0.000496388 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000034( 1) 3 N 2 -0.000268( 2) 1 0.000466( 42) 4 C 3 -0.000605( 3) 2 -0.001246( 43) 1 -0.000471( 82) 0 5 C 4 -0.000087( 4) 3 -0.000779( 44) 2 -0.000117( 83) 0 6 C 1 0.000972( 5) 2 0.001612( 45) 3 -0.003270( 84) 0 7 C 6 -0.000016( 6) 1 -0.004010( 46) 2 -0.001824( 85) 0 8 Si 7 -0.000293( 7) 6 -0.007366( 47) 1 -0.000950( 86) 0 9 C 8 -0.000304( 8) 7 -0.003472( 48) 6 0.001265( 87) 0 10 C 8 0.000033( 9) 7 0.001161( 49) 6 0.000654( 88) 0 11 C 8 0.000395( 10) 7 0.000789( 50) 6 -0.000744( 89) 0 12 Si 7 0.000878( 11) 6 -0.000521( 51) 1 0.003060( 90) 0 13 C 12 0.000160( 12) 7 0.002451( 52) 6 -0.000919( 91) 0 14 C 12 0.000257( 13) 7 0.000472( 53) 6 0.000186( 92) 0 15 C 12 0.000066( 14) 7 0.000121( 54) 6 -0.002150( 93) 0 16 C 3 -0.000115( 15) 2 -0.001125( 55) 1 -0.002724( 94) 0 17 H 1 0.000591( 16) 2 -0.000020( 56) 3 0.000093( 95) 0 18 H 2 0.000108( 17) 1 0.000148( 57) 6 0.000405( 96) 0 19 H 4 -0.000047( 18) 3 0.000007( 58) 2 0.000380( 97) 0 20 H 5 -0.000345( 19) 4 -0.000220( 59) 3 0.000392( 98) 0 21 H 7 -0.000151( 20) 6 0.000558( 60) 1 0.000570( 99) 0 22 H 9 0.000053( 21) 8 -0.000221( 61) 7 0.000024( 100) 0 23 H 9 0.000312( 22) 8 -0.000619( 62) 7 -0.000760( 101) 0 24 H 9 -0.000076( 23) 8 0.000274( 63) 7 -0.000131( 102) 0 25 H 10 0.000059( 24) 8 -0.000074( 64) 7 0.000050( 103) 0 26 H 10 -0.000063( 25) 8 -0.000087( 65) 7 0.000113( 104) 0 27 H 10 -0.000159( 26) 8 0.000285( 66) 7 -0.000142( 105) 0 28 H 11 0.000022( 27) 8 -0.000084( 67) 7 0.000055( 106) 0 29 H 11 -0.000357( 28) 8 0.000673( 68) 7 -0.000288( 107) 0 30 H 11 -0.000218( 29) 8 0.000290( 69) 7 -0.000164( 108) 0 31 H 13 -0.000006( 30) 12 0.000053( 70) 7 0.000455( 109) 0 32 H 13 -0.000569( 31) 12 0.000652( 71) 7 0.000716( 110) 0 33 H 13 -0.000021( 32) 12 -0.000162( 72) 7 0.000307( 111) 0 34 H 14 -0.000099( 33) 12 0.000063( 73) 7 0.000077( 112) 0 35 H 14 -0.000005( 34) 12 -0.000099( 74) 7 -0.000108( 113) 0 36 H 14 -0.000072( 35) 12 0.000438( 75) 7 -0.000125( 114) 0 37 H 15 0.000031( 36) 12 0.000052( 76) 7 0.000269( 115) 0 38 H 15 -0.000211( 37) 12 0.000340( 77) 7 -0.000145( 116) 0 39 H 15 0.000119( 38) 12 -0.000016( 78) 7 -0.000034( 117) 0 40 H 16 -0.000482( 39) 3 -0.000126( 79) 2 0.000211( 118) 0 41 H 16 0.000363( 40) 3 -0.000023( 80) 2 0.001097( 119) 0 42 H 16 0.000187( 41) 3 -0.000036( 81) 2 -0.001120( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.007366097 RMS 0.001113058 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 17 out of a maximum of 130 on scan point 7 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 14 15 17 16 Trust test=-4.20D-03 RLast= 3.60D-01 DXMaxT set to 1.00D-01 Eigenvalues --- 0.00070 0.00184 0.00224 0.00301 0.00400 Eigenvalues --- 0.00429 0.00543 0.02069 0.03546 0.03892 Eigenvalues --- 0.04179 0.06639 0.07555 0.07650 0.07770 Eigenvalues --- 0.07850 0.07992 0.08085 0.08109 0.08260 Eigenvalues --- 0.08425 0.08580 0.08725 0.09173 0.09535 Eigenvalues --- 0.09696 0.10724 0.12910 0.13291 0.15747 Eigenvalues --- 0.16784 0.17559 0.17812 0.18322 0.18492 Eigenvalues --- 0.18667 0.19299 0.19611 0.19863 0.20101 Eigenvalues --- 0.20481 0.20590 0.21259 0.21777 0.22204 Eigenvalues --- 0.23051 0.24293 0.25997 0.26684 0.28276 Eigenvalues --- 0.29928 0.30111 0.30200 0.30612 0.31107 Eigenvalues --- 0.31407 0.31468 0.31724 0.32267 0.32447 Eigenvalues --- 0.32563 0.32805 0.33112 0.33563 0.33710 Eigenvalues --- 0.33760 0.34104 0.34231 0.34435 0.35110 Eigenvalues --- 0.35131 0.35556 0.36177 0.36405 0.37584 Eigenvalues --- 0.37653 0.38321 0.38332 0.38354 0.38403 Eigenvalues --- 0.38437 0.38494 0.38519 0.38539 0.38574 Eigenvalues --- 0.38617 0.38754 0.38939 0.39173 0.39288 Eigenvalues --- 0.39393 0.39514 0.39792 0.39936 0.40412 Eigenvalues --- 0.40717 0.40993 0.41176 0.41253 0.41319 Eigenvalues --- 0.41620 0.43872 0.44659 0.45828 0.47267 Eigenvalues --- 0.48353 0.49074 0.49607 0.51841 0.56230 Eigenvalues --- 0.57984 0.60099 0.61829 0.75667 0.83461 Eigenvalues --- 0.91428 2.11727 3.46816 24.160071000.00000 RFO step: Lambda=-4.51951240D-04. Quartic linear search produced a step of -0.48967. Maximum step size ( 0.100) exceeded in Quadratic search. -- Step size scaled by 0.206 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57747 0.00003 0.00055 -0.00069 -0.00014 2.57734 r2 2.53950 -0.00027 -0.00079 0.00082 0.00003 2.53953 r3 2.53479 -0.00061 0.00079 -0.00087 -0.00008 2.53471 r4 2.58023 -0.00009 -0.00051 0.00078 0.00027 2.58050 r5 2.65306 0.00097 -0.00053 0.00101 0.00048 2.65354 r6 2.89656 -0.00002 0.00057 -0.00015 0.00042 2.89698 r7 3.69644 -0.00029 0.00044 0.00199 0.00244 3.69887 r8 3.58443 -0.00030 0.00057 -0.00083 -0.00026 3.58417 r9 3.56497 0.00003 -0.00048 -0.00006 -0.00054 3.56444 r10 3.55523 0.00039 -0.00021 0.00048 0.00027 3.55549 r11 3.69425 0.00088 -0.00015 -0.00080 -0.00095 3.69331 r12 3.55383 0.00016 -0.00013 0.00005 -0.00009 3.55374 r13 3.57195 0.00026 0.00050 0.00095 0.00145 3.57340 r14 3.57052 0.00007 -0.00025 -0.00007 -0.00032 3.57020 r15 2.82653 -0.00012 0.00001 0.00001 0.00002 2.82655 r16 2.00586 0.00059 0.00037 0.00031 0.00069 2.00655 r17 2.02090 0.00011 -0.00020 0.00013 -0.00007 2.02083 r18 2.01963 -0.00005 0.00021 -0.00012 0.00009 2.01972 r19 2.00864 -0.00035 -0.00014 -0.00021 -0.00035 2.00830 r20 2.07714 -0.00015 -0.00015 -0.00091 -0.00106 2.07609 r21 2.05737 0.00005 -0.00008 0.00026 0.00018 2.05755 r22 2.05226 0.00031 -0.00017 -0.00007 -0.00023 2.05203 r23 2.05662 -0.00008 0.00010 -0.00009 0.00001 2.05663 r24 2.05533 0.00006 0.00000 0.00008 0.00008 2.05541 r25 2.05757 -0.00006 -0.00012 -0.00003 -0.00015 2.05742 r26 2.04491 -0.00016 -0.00012 0.00004 -0.00008 2.04484 r27 2.05600 0.00002 -0.00003 0.00008 0.00005 2.05606 r28 2.05150 -0.00036 0.00033 -0.00040 -0.00007 2.05143 r29 2.05804 -0.00022 -0.00014 -0.00014 -0.00028 2.05776 r30 2.05863 -0.00001 -0.00006 0.00004 -0.00003 2.05860 r31 2.04902 -0.00057 0.00053 0.00003 0.00056 2.04957 r32 2.05149 -0.00002 -0.00038 -0.00006 -0.00044 2.05104 r33 2.05764 -0.00010 -0.00007 -0.00008 -0.00015 2.05749 r34 2.05761 -0.00001 0.00016 0.00008 0.00024 2.05785 r35 2.05184 -0.00007 -0.00021 -0.00005 -0.00026 2.05158 r36 2.05714 0.00003 0.00006 0.00005 0.00010 2.05724 r37 2.05091 -0.00021 -0.00005 0.00006 0.00002 2.05093 r38 2.05372 0.00012 -0.00004 -0.00022 -0.00026 2.05346 r39 2.04062 -0.00048 0.00001 -0.00018 -0.00016 2.04045 r40 2.03836 0.00036 -0.00032 0.00027 -0.00005 2.03830 r41 2.03607 0.00019 0.00031 -0.00009 0.00022 2.03629 a1 2.12053 0.00047 -0.00019 -0.00017 -0.00036 2.12018 a2 2.08004 -0.00125 0.00000 -0.00004 -0.00004 2.07999 a3 2.12062 -0.00078 0.00016 0.00022 0.00038 2.12100 a4 2.11919 0.00161 0.00020 0.00002 0.00022 2.11941 a5 2.13458 -0.00401 -0.00197 -0.00311 -0.00508 2.12951 a6 2.06587 -0.00737 -0.00844 -0.00630 -0.01474 2.05112 a7 2.02179 -0.00347 -0.00639 0.00051 -0.00589 2.01590 a8 1.87134 0.00116 0.00494 -0.00026 0.00468 1.87602 a9 1.91900 0.00079 -0.00039 0.00180 0.00141 1.92040 a10 1.98543 -0.00052 -0.00103 0.00076 -0.00027 1.98516 a11 1.97948 0.00245 0.00109 -0.00037 0.00072 1.98021 a12 1.90199 0.00047 -0.00143 -0.00221 -0.00364 1.89835 a13 1.93385 0.00012 0.00097 0.00167 0.00264 1.93649 a14 2.09134 -0.00112 0.00342 -0.00228 0.00114 2.09248 a15 2.05693 -0.00002 -0.00036 0.00019 -0.00017 2.05676 a16 2.12462 0.00015 -0.00046 0.00052 0.00006 2.12467 a17 2.04156 0.00001 -0.00058 0.00035 -0.00023 2.04133 a18 2.04748 -0.00022 0.00002 -0.00049 -0.00047 2.04700 a19 1.81866 0.00056 0.00158 0.00470 0.00628 1.82495 a20 1.85735 -0.00022 0.00071 -0.00204 -0.00133 1.85602 a21 1.99863 -0.00062 0.00174 -0.00081 0.00094 1.99957 a22 1.98246 0.00027 -0.00143 0.00153 0.00011 1.98257 a23 1.89863 -0.00007 -0.00097 0.00005 -0.00092 1.89771 a24 1.95531 -0.00009 0.00092 -0.00001 0.00091 1.95622 a25 1.99050 0.00029 -0.00039 -0.00014 -0.00053 1.98997 a26 1.91790 -0.00008 0.00044 -0.00182 -0.00138 1.91652 a27 1.97877 0.00067 -0.00236 0.00218 -0.00018 1.97859 a28 1.94042 0.00029 0.00165 0.00005 0.00170 1.94212 a29 1.86725 0.00005 -0.00014 -0.00055 -0.00069 1.86656 a30 1.99605 0.00065 -0.00254 0.00117 -0.00137 1.99468 a31 1.96885 -0.00016 0.00231 -0.00057 0.00174 1.97059 a32 1.90877 0.00006 -0.00036 0.00080 0.00044 1.90921 a33 1.92106 -0.00010 -0.00177 -0.00163 -0.00341 1.91766 a34 2.02288 0.00044 0.00276 0.00139 0.00415 2.02703 a35 1.89141 0.00005 -0.00074 -0.00034 -0.00108 1.89033 a36 2.00601 0.00034 0.00081 -0.00175 -0.00094 2.00508 a37 1.95343 -0.00002 0.00000 0.00252 0.00251 1.95595 a38 1.90426 -0.00013 0.00002 -0.00025 -0.00023 1.90403 a39 1.90142 -0.00002 -0.00049 0.00032 -0.00016 1.90126 a40 1.89818 -0.00004 0.00042 -0.00011 0.00031 1.89849 d1 -0.01260 -0.00047 0.00092 0.00037 0.00129 -0.01131 d2 0.01086 -0.00012 0.00027 0.00030 0.00057 0.01143 d3 -0.00068 -0.00327 -0.00113 -0.00019 -0.00133 -0.00201 d4 3.12148 -0.00182 0.00071 0.00496 0.00567 3.12715 d6 5.58042 0.00127 -0.02312 0.01015 -0.01297 5.56746 d7 3.56122 0.00065 -0.02191 0.00856 -0.01334 3.54788 d8 1.41290 -0.00074 -0.02140 0.00929 -0.01212 1.40079 d10 3.33805 -0.00092 -0.00402 -0.01387 -0.01789 3.32016 d11 1.29720 0.00019 -0.00146 -0.00885 -0.01031 1.28689 d12 5.44006 -0.00215 -0.00288 -0.00924 -0.01212 5.42794 d13 3.17379 -0.00272 0.00229 -0.00438 -0.00209 3.17169 d14 3.12611 0.00009 0.00103 -0.00089 0.00015 3.12626 d15 3.14057 0.00041 -0.00084 0.00068 -0.00017 3.14041 d16 3.15319 0.00038 0.00021 -0.00020 0.00001 3.15321 d17 3.14964 0.00039 -0.00066 -0.00112 -0.00178 3.14787 d18 4.84551 0.00057 0.00177 0.00579 0.00756 4.85307 d19 3.40915 0.00002 0.00886 -0.01646 -0.00760 3.40155 d20 1.36886 -0.00076 0.00760 -0.01555 -0.00795 1.36091 d21 5.44521 -0.00013 0.00864 -0.01756 -0.00892 5.43628 d22 2.72309 0.00005 0.00380 0.00197 0.00578 2.72886 d23 0.66527 0.00011 0.00400 0.00192 0.00592 0.67119 d24 4.80793 -0.00014 0.00277 0.00167 0.00444 4.81238 d25 3.17371 0.00006 0.01324 -0.00135 0.01189 3.18560 d26 1.07944 -0.00029 0.01451 -0.00145 0.01306 1.09249 d27 5.24134 -0.00016 0.01487 -0.00336 0.01150 5.25285 d28 3.14251 0.00045 0.03947 0.03917 0.07864 3.22116 d29 1.07874 0.00072 0.04102 0.03855 0.07957 1.15831 d30 5.19170 0.00031 0.04066 0.03769 0.07835 5.27005 d31 3.15965 0.00008 -0.00016 0.00298 0.00282 3.16247 d32 1.11610 -0.00011 0.00131 0.00367 0.00497 1.12107 d33 5.27583 -0.00013 0.00136 0.00485 0.00621 5.28205 d34 3.35661 0.00027 0.00677 0.01943 0.02620 3.38281 d35 1.27494 -0.00014 0.00639 0.02149 0.02787 1.30282 d36 5.41142 -0.00003 0.00597 0.02065 0.02662 5.43804 d37 1.15646 0.00021 0.08684 -0.02876 0.05808 1.21454 d38 5.32791 0.00110 0.08898 -0.02912 0.05985 5.38777 d39 3.25175 -0.00112 0.08924 -0.03062 0.05862 3.31036 d5 6.82629 -0.00095 -0.00201 0.00629 0.00427 6.83057 d9 2.87979 0.00306 0.00000 0.00000 0.00000 2.87979 Item Value Threshold Converged? Maximum Force 0.007366 0.002500 NO RMS Force 0.001082 0.001667 YES Maximum Displacement 0.079572 0.010000 NO RMS Displacement 0.016742 0.006667 NO Predicted change in Energy=-2.411552D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.363868( 1) 3 3 N 2 1.343861( 2) 1 121.477( 42) 4 4 C 3 1.341312( 3) 2 119.175( 43) 1 -0.648( 82) 0 5 5 C 4 1.365542( 4) 3 121.524( 44) 2 0.655( 83) 0 6 6 C 1 1.404193( 5) 2 121.433( 45) 3 -0.115( 84) 0 7 7 C 6 1.533016( 6) 1 122.012( 46) 2 179.172( 85) 0 8 8 Si 7 1.957360( 7) 6 117.521( 47) 1 391.363( 86) 0 9 9 C 8 1.896662( 8) 7 115.503( 48) 6 318.992( 87) 0 10 10 C 8 1.886219( 9) 7 107.488( 49) 6 203.278( 88) 0 11 11 C 8 1.881487( 10) 7 110.031( 50) 6 80.259( 89) 0 12 12 Si 7 1.954413( 11) 6 113.741( 51) 1 165.000( 90) 0 13 13 C 12 1.880560( 12) 7 113.457( 52) 6 190.231( 91) 0 14 14 C 12 1.890963( 13) 7 108.767( 53) 6 73.733( 92) 0 15 15 C 12 1.889266( 14) 7 110.953( 54) 6 310.998( 93) 0 16 16 C 3 1.495747( 15) 2 119.890( 55) 1 181.725( 94) 0 17 17 H 1 1.061818( 16) 2 117.844( 56) 3 179.121( 95) 0 18 18 H 2 1.069376( 17) 1 121.735( 57) 6 179.932( 96) 0 19 19 H 4 1.068789( 18) 3 116.959( 58) 2 180.665( 97) 0 20 20 H 5 1.062744( 19) 4 117.285( 59) 3 180.359( 98) 0 21 21 H 7 1.098619( 20) 6 104.562( 60) 1 278.061( 99) 0 22 22 H 9 1.088806( 21) 8 106.342( 61) 7 194.895(100) 0 23 23 H 9 1.085886( 22) 8 114.567( 62) 7 77.974(101) 0 24 24 H 9 1.088320( 23) 8 113.593( 63) 7 311.476(102) 0 25 25 H 10 1.087676( 24) 8 108.731( 64) 7 156.352(103) 0 26 26 H 10 1.088739( 25) 8 112.083( 65) 7 38.456(104) 0 27 27 H 10 1.082081( 26) 8 114.017( 66) 7 275.729(105) 0 28 28 H 11 1.088018( 27) 8 109.809( 67) 7 182.521(106) 0 29 29 H 11 1.085572( 28) 8 113.365( 68) 7 62.595(107) 0 30 30 H 11 1.088922( 29) 8 111.275( 69) 7 300.966(108) 0 31 31 H 13 1.089363( 30) 12 106.946( 70) 7 184.559(109) 0 32 32 H 13 1.084588( 31) 12 114.287( 71) 7 66.367(110) 0 33 33 H 13 1.085366( 32) 12 112.906( 72) 7 301.951(111) 0 34 34 H 14 1.088779( 33) 12 109.390( 73) 7 181.196(112) 0 35 35 H 14 1.088969( 34) 12 109.874( 74) 7 64.233(113) 0 36 36 H 14 1.085647( 35) 12 116.140( 75) 7 302.639(114) 0 37 37 H 15 1.088646( 36) 12 108.308( 76) 7 193.821(115) 0 38 38 H 15 1.085303( 37) 12 114.882( 77) 7 74.646(116) 0 39 39 H 15 1.086645( 38) 12 112.067( 78) 7 311.577(117) 0 40 40 H 16 1.079762( 39) 3 109.093( 79) 2 69.588(118) 0 41 41 H 16 1.078623( 40) 3 108.934( 80) 2 308.696(119) 0 42 42 H 16 1.077560( 41) 3 108.776( 81) 2 189.670(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.363868 3 7 0 1.146110 0.000000 2.065576 4 6 0 2.315235 -0.013245 1.408241 5 6 0 2.367167 -0.013411 0.043687 6 6 0 1.198122 0.002405 -0.732295 7 6 0 1.213707 -0.016339 -2.265117 8 14 0 -0.267816 0.861609 -3.195469 9 6 0 -1.985561 0.582917 -2.441143 10 6 0 -0.390373 0.096256 -4.915072 11 6 0 0.015463 2.720909 -3.247887 12 14 0 2.945178 0.453714 -3.040224 13 6 0 2.883578 0.726674 -4.899848 14 6 0 4.134642 -0.995902 -2.796244 15 6 0 3.624991 2.036849 -2.265069 16 6 0 1.104992 -0.039028 3.560248 17 1 0 -0.938777 -0.014397 -0.495932 18 1 0 -0.909496 -0.000748 1.926346 19 1 0 3.204402 -0.023840 2.001183 20 1 0 3.329364 -0.030265 -0.407220 21 1 0 1.077470 -1.073851 -2.529824 22 1 0 -2.705845 0.892800 -3.196565 23 1 0 -2.194611 1.182746 -1.560432 24 1 0 -2.201360 -0.461276 -2.223122 25 1 0 -1.403239 0.233359 -5.287021 26 1 0 -0.202066 -0.975972 -4.900243 27 1 0 0.277793 0.538211 -5.642484 28 1 0 -0.830955 3.209495 -3.726054 29 1 0 0.905539 3.005385 -3.800429 30 1 0 0.100804 3.136010 -2.244812 31 1 0 3.907399 0.899404 -5.229496 32 1 0 2.302622 1.590228 -5.204964 33 1 0 2.517961 -0.139534 -5.442091 34 1 0 5.109482 -0.736480 -3.205910 35 1 0 3.780174 -1.863090 -3.351394 36 1 0 4.292655 -1.317703 -1.771498 37 1 0 4.447897 2.393668 -2.882041 38 1 0 4.016099 1.921395 -1.259292 39 1 0 2.882305 2.829610 -2.237807 40 1 0 0.754620 -1.009443 3.878714 41 1 0 0.445318 0.738195 3.912643 42 1 0 2.097984 0.138295 3.939271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363868 0.000000 3 N 2.362239 1.343861 0.000000 4 C 2.709914 2.315698 1.341312 0.000000 5 C 2.367608 2.710449 2.362031 1.365542 0.000000 6 C 1.404193 2.414415 2.798355 2.414557 1.403234 7 C 2.569845 3.826602 4.331251 3.834962 2.580902 8 Si 3.320409 4.647757 5.515446 5.350857 4.266254 9 C 3.200222 4.331322 5.518847 5.802587 5.047398 10 C 4.931490 6.291800 7.148391 6.878707 5.674976 11 C 4.237022 5.354612 6.075738 5.868908 4.882773 12 Si 4.257099 5.317514 5.432466 4.517048 3.172193 13 C 5.731631 6.933774 7.215537 6.376714 5.025231 14 C 5.089801 5.949254 5.793137 4.685463 3.486327 15 C 4.734960 5.518922 5.389627 4.405854 3.334073 16 C 3.727988 2.458986 1.495747 2.469107 3.736300 17 H 1.061818 2.083354 3.302769 3.770208 3.349694 18 H 2.130256 1.069376 2.060316 3.266111 3.779032 19 H 3.778028 3.267251 2.059437 1.068789 2.129051 20 H 3.354312 3.771251 3.298823 2.079579 1.062744 21 H 2.951967 4.180303 4.719700 4.262078 3.067705 22 H 4.282139 5.377382 6.582156 6.872875 6.087356 23 H 2.941114 3.842751 5.070230 5.530111 4.981345 24 H 3.162441 4.233824 5.459969 5.812673 5.119614 25 H 5.475046 6.801313 7.785520 7.662532 6.534011 26 H 5.000573 6.342905 7.161894 6.860075 5.654196 27 H 5.674898 7.032483 7.775463 7.359892 6.082953 28 H 4.987467 6.074426 6.910327 6.829755 5.901360 29 H 4.929057 6.043369 6.595470 6.183011 5.101639 30 H 3.857966 4.781976 5.432004 5.307195 4.504718 31 H 6.589713 7.716809 7.851860 6.886761 5.568843 32 H 5.909530 7.140060 7.531739 6.804835 5.488549 33 H 5.997995 7.258145 7.633249 6.854495 5.489299 34 H 6.076765 6.894352 6.636210 5.442544 4.313121 35 H 5.384483 6.324121 6.304994 5.312447 4.116367 36 H 4.827156 5.476655 5.134220 3.965166 2.950183 37 H 5.815462 6.598574 6.411736 5.361716 4.322424 38 H 4.626730 5.167376 4.794094 3.708302 2.856607 39 H 4.617592 5.411694 5.435086 4.658010 3.681487 40 H 4.078339 2.812983 2.111802 3.087258 4.277828 41 H 4.006497 2.690631 2.108957 3.214542 4.384887 42 H 4.465256 3.324659 2.106163 2.544852 3.907818 6 7 8 9 10 6 C 0.000000 7 C 1.533016 0.000000 8 Si 2.992395 1.957360 0.000000 9 C 3.659644 3.259664 1.896662 0.000000 10 C 4.475238 3.099680 1.886219 2.983587 0.000000 11 C 3.888078 3.145497 1.881487 3.037424 3.135764 12 Si 2.929577 1.954413 3.242500 4.968680 3.843011 13 C 4.553441 3.206610 3.585304 5.456594 3.334129 14 C 3.725541 3.126261 4.794931 6.330534 5.114490 15 C 3.518246 3.166997 4.171424 5.798553 5.187637 16 C 4.293753 5.826424 6.952371 6.779013 8.607292 17 H 2.149996 2.786253 2.916346 2.288315 4.454413 18 H 3.392703 4.698573 5.233392 4.535806 6.861771 19 H 3.390833 4.707891 6.312330 6.858435 7.795602 20 H 2.156139 2.815667 4.637831 5.723746 5.845784 21 H 2.098570 1.098619 2.449262 3.483519 3.035313 22 H 4.701743 4.130014 2.438229 1.088806 2.991515 23 H 3.686414 3.681170 2.547354 1.085886 3.960978 24 H 3.740861 3.444185 2.536548 1.088320 3.291976 25 H 5.250328 4.005329 2.461397 2.925801 1.087676 26 H 4.504391 3.141528 2.507445 3.414405 1.088739 27 H 5.024346 3.548249 2.527877 3.920888 1.082081 28 H 4.833753 4.089130 2.472087 3.143728 3.361567 29 H 4.303132 3.403376 2.517641 4.009298 3.374145 30 H 3.648465 3.343093 2.492495 3.302991 4.075740 31 H 5.326313 4.108784 4.644472 6.527025 4.383464 32 H 4.872974 3.522712 3.343069 5.200183 3.093254 33 H 4.893291 3.436484 3.716201 5.459793 2.965089 34 H 4.686520 4.071948 5.609754 7.257088 5.819201 35 H 4.123923 3.343238 4.882061 6.328918 4.865962 36 H 3.521188 3.378925 5.251190 6.593693 5.814817 37 H 4.571716 4.080284 4.968239 6.697955 5.728890 38 H 3.449818 3.552450 4.819114 6.261647 6.009398 39 H 3.618857 3.299150 3.835806 5.365174 5.034819 40 H 4.741511 6.240486 7.388523 7.069992 8.936680 41 H 4.762725 6.270922 7.144861 6.804695 8.890389 42 H 4.759385 6.268994 7.551470 7.588327 9.197450 11 12 13 14 15 11 C 0.000000 12 Si 3.710327 0.000000 13 C 3.864199 1.880560 0.000000 14 C 5.566534 1.890963 2.992922 0.000000 15 C 3.802968 1.889266 3.034520 3.120813 0.000000 16 C 7.426643 6.869884 8.678877 7.106292 6.677872 17 H 3.995714 4.666653 5.878270 5.656357 5.307111 18 H 5.919091 6.303321 7.843053 6.981155 6.502409 19 H 6.727236 5.070605 6.949131 4.982525 4.756494 20 H 5.159485 2.704541 4.577706 2.699697 2.794988 21 H 4.005456 2.466231 3.481513 3.069749 4.029444 22 H 3.278740 5.670212 5.845548 7.107723 6.500463 23 H 3.177715 5.398027 6.094892 6.806848 5.923999 24 H 4.011327 5.290719 5.867937 6.384294 6.339460 25 H 3.515493 4.899529 4.332443 6.195416 6.137416 26 H 4.055186 3.925407 3.524231 4.820192 5.537834 27 H 3.250705 3.727444 2.716089 5.032879 4.985638 28 H 1.088018 4.724814 4.619518 6.573208 4.833739 29 H 1.085572 3.353962 3.211523 5.238873 3.269681 30 H 1.088922 3.989719 4.538497 5.800744 3.691675 31 H 4.732000 2.432575 1.089363 3.092659 3.187689 32 H 3.215539 2.527972 1.084588 3.980741 3.254399 33 H 4.388526 2.510662 1.085366 3.216757 4.006947 34 H 6.156650 2.475526 3.156722 1.088779 3.283330 35 H 5.932690 2.482263 3.147773 1.088969 4.051384 36 H 6.065022 2.561890 3.993939 1.085647 3.455779 37 H 4.459530 2.458985 3.049181 3.405095 1.088646 38 H 4.538593 2.544146 3.995449 3.299530 1.085303 39 H 3.041522 2.508527 3.392463 4.063834 1.086645 40 H 8.077766 7.403449 9.198354 7.481965 7.434042 41 H 7.442386 7.394091 9.143590 7.850311 7.068306 42 H 7.915934 7.037796 8.893445 7.127521 6.665590 16 17 18 19 20 16 C 0.000000 17 H 4.542047 0.000000 18 H 2.594082 2.422493 0.000000 19 H 2.615041 4.837520 4.114643 0.000000 20 H 4.548485 4.269092 4.838836 2.411651 0.000000 21 H 6.177426 3.053590 4.995701 5.114331 3.265815 22 H 7.813149 3.352455 5.501773 7.923877 6.712395 23 H 6.213008 2.035542 3.899974 6.579535 5.771966 24 H 6.675150 2.185636 4.370250 6.874472 5.837138 25 H 9.199977 4.819922 7.234034 8.626379 6.802903 26 H 8.611978 4.567858 6.932087 7.755015 5.792462 27 H 9.257848 5.317181 7.680320 8.204059 6.086316 28 H 8.209202 4.564953 6.500881 7.716204 6.230487 29 H 7.967924 4.841517 6.717674 6.936835 5.157904 30 H 6.692382 3.750250 5.315873 6.135588 4.881152 31 H 9.273281 6.835721 8.672878 7.323203 4.944973 32 H 8.995429 5.937716 7.981509 7.439555 5.167064 33 H 9.113105 6.035659 8.127766 7.475754 5.101003 34 H 7.893243 6.666845 7.944146 5.590260 3.391199 35 H 7.632470 5.817200 7.301770 5.688974 3.497232 36 H 6.342217 5.540177 6.516962 4.134186 2.108715 37 H 7.654810 6.364633 7.586532 5.588962 3.640235 38 H 5.962027 5.374086 6.172876 3.882458 2.237545 39 H 6.708604 5.071801 6.303082 5.120054 3.424879 40 H 1.079762 4.795335 2.756536 3.240057 5.094833 41 H 1.078623 4.681628 2.515340 3.441936 5.250664 42 H 1.077560 5.377383 3.621620 2.237551 4.520696 21 22 23 24 25 21 H 0.000000 22 H 4.315754 0.000000 23 H 4.091267 1.738494 0.000000 24 H 3.349633 1.742302 1.772573 0.000000 25 H 3.932538 2.549834 3.926203 3.241449 0.000000 26 H 2.695492 3.558614 4.447992 3.380689 1.747826 27 H 3.595397 3.874320 4.815741 4.340186 1.745038 28 H 4.839433 3.026987 3.264535 4.196591 3.409034 29 H 4.275999 4.227265 4.236807 4.915126 3.901864 30 H 4.331056 3.716868 3.090719 4.270936 4.465710 31 H 4.380692 6.918660 7.125787 6.943102 5.352551 32 H 3.969218 5.441032 5.802910 5.778054 3.947307 33 H 3.380719 5.778949 6.246922 5.721649 3.941942 34 H 4.102199 7.983357 7.729218 7.381736 6.905588 35 H 2.932999 7.048925 6.941377 6.246345 5.916884 36 H 3.312392 7.476373 6.955675 6.565795 6.870801 37 H 4.848456 7.316253 6.880108 7.266189 6.684808 38 H 4.384210 7.070755 6.261725 6.727770 6.959978 39 H 4.310419 5.991483 5.380155 6.055889 5.865502 40 H 6.416988 8.102649 6.564142 6.802258 9.497979 41 H 6.722240 7.777825 6.092733 6.789054 9.397119 42 H 6.660325 8.635172 7.054358 7.537833 9.868741 26 27 28 29 30 26 H 0.000000 27 H 1.753265 0.000000 28 H 4.392306 3.469551 0.000000 29 H 4.276399 3.142320 1.750030 0.000000 30 H 4.904227 4.280662 1.751472 1.756305 0.000000 31 H 4.529144 3.670839 5.481684 3.935549 5.329251 32 H 3.598848 2.323381 3.824723 2.434590 3.999994 33 H 2.896857 2.349010 5.037461 3.896854 5.176334 34 H 5.580383 5.559402 7.150529 5.659342 6.403652 35 H 4.363960 4.825144 6.865420 5.671614 6.305021 36 H 5.487108 5.877761 7.111061 5.854760 6.134428 37 H 6.086852 5.334091 5.407792 3.710247 4.455823 38 H 6.280460 5.924568 5.589102 4.160289 4.216169 39 H 5.575336 4.860640 4.018394 2.525923 2.798335 40 H 8.830993 9.657940 8.840022 8.666652 7.423599 41 H 9.001357 9.558688 8.129323 8.052543 6.616831 42 H 9.201566 9.761304 8.761744 8.339370 7.156668 31 32 33 34 35 31 H 0.000000 32 H 1.747326 0.000000 33 H 1.747892 1.759169 0.000000 34 H 2.866360 4.157915 3.474598 0.000000 35 H 3.342877 4.188591 2.989121 1.748564 0.000000 36 H 4.125741 4.919857 4.243922 1.750019 1.748187 37 H 2.834697 3.262467 4.086027 3.215651 4.334297 38 H 4.101073 4.314395 4.897719 3.471183 4.330690 39 H 3.704959 3.267434 4.383606 4.314458 4.905882 40 H 9.825639 9.574331 9.525939 8.320531 7.883980 41 H 9.777050 9.343784 9.621710 8.637297 8.405604 42 H 9.376543 9.261049 9.394866 7.803075 7.745263 36 37 38 39 40 36 H 0.000000 37 H 3.877071 0.000000 38 H 3.290986 1.744365 0.000000 39 H 4.405308 1.748189 1.751525 0.000000 40 H 6.673650 8.421951 6.754713 7.528426 0.000000 41 H 7.165066 8.057851 6.395260 6.938368 1.775122 42 H 6.288831 7.559041 5.820967 6.783408 1.767935 41 42 41 H 0.000000 42 H 1.758378 0.000000 Interatomic angles: C1-C2-N3=121.4771 C2-N3-C4=119.1747 N3-C4-C5=121.5245 C2-C1-C6=121.4333 C1-C6-C7=122.0118 C6-C7-Si8=117.5208 C7-Si8-C9=115.5028 C7-Si8-C10=107.4879 C9-Si8-C10=104.1295 C7-Si8-C11=110.0311 C9-Si8-C11=107.0163 C10-Si8-C11=112.6661 C6-C7-Si12=113.7414 Si8-C7-Si12=111.9734 C7-Si12-C13=113.4575 C7-Si12-C14=108.7674 C13-Si12-C14=105.0382 C7-Si12-C15=110.9529 C13-Si12-C15=107.2106 C14-Si12-C15=111.291 C2-N3-C16=119.8901 C4-N3-C16=120.8919 C2-C1-H17=117.8436 C6-C1-H17=120.7186 C1-C2-H18=121.7347 N3-C2-H18=116.7882 N3-C4-H19=116.9595 C5-C4-H19=121.5161 C4-C5-H20=117.2847 C6-C7-H21=104.5618 Si8-C7-H21=102.907 Si12-C7-H21=104.2299 Si8-C9-H22=106.3423 Si8-C9-H23=114.5668 H22-C9-H23=106.1495 Si8-C9-H24=113.5928 H22-C9-H24=106.3129 H23-C9-H24=109.2288 Si8-C10-H25=108.7306 Si8-C10-H26=112.0831 H25-C10-H26=106.8496 Si8-C10-H27=114.017 H25-C10-H27=107.0765 H26-C10-H27=107.7338 Si8-C11-H28=109.8087 Si8-C11-H29=113.3651 H28-C11-H29=107.2462 Si8-C11-H30=111.275 H28-C11-H30=107.1349 H29-C11-H30=107.7406 Si12-C13-H31=106.9458 Si12-C13-H32=114.2866 H31-C13-H32=106.9803 Si12-C13-H33=112.9064 H31-C13-H33=106.9751 H32-C13-H33=108.3276 Si12-C14-H34=109.3899 Si12-C14-H35=109.8736 H34-C14-H35=106.8203 Si12-C14-H36=116.1403 H34-C14-H36=107.1854 H35-C14-H36=107.0093 Si12-C15-H37=108.3077 Si12-C15-H38=114.8825 H37-C15-H38=106.7187 Si12-C15-H39=112.0674 H37-C15-H39=106.9616 H38-C15-H39=107.4972 N3-C16-H40=109.0928 N3-C16-H41=108.9344 H40-C16-H41=110.6577 N3-C16-H42=108.7756 H40-C16-H42=110.0705 H41-C16-H42=109.2746 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.714612 1.205303 -0.363912 2 6 0 -3.065958 1.185414 -0.180596 3 7 0 -3.728779 0.035369 0.029226 4 6 0 -3.046135 -1.119120 0.045645 5 6 0 -1.692662 -1.150886 -0.132692 6 6 0 -0.954806 0.024691 -0.339219 7 6 0 0.561906 0.029601 -0.562150 8 14 0 1.557842 1.607560 0.028962 9 6 0 0.724973 3.275978 -0.317499 10 6 0 3.157008 1.675181 -0.968995 11 6 0 1.863598 1.519339 1.883341 12 14 0 1.441052 -1.632328 -0.028458 13 6 0 3.317944 -1.515654 -0.015535 14 6 0 1.041343 -2.969084 -1.304803 15 6 0 0.901549 -2.155600 1.704877 16 6 0 -5.216052 0.050420 0.187506 17 1 0 -1.251711 2.144661 -0.539374 18 1 0 -3.649116 2.081634 -0.197392 19 1 0 -3.609863 -2.013147 0.204509 20 1 0 -1.220884 -2.102968 -0.112942 21 1 0 0.680522 0.059326 -1.653942 22 1 0 1.494036 4.035443 -0.186147 23 1 0 -0.074272 3.533215 0.371112 24 1 0 0.364802 3.379169 -1.339297 25 1 0 3.514995 2.702118 -0.985912 26 1 0 3.005896 1.376544 -2.005013 27 1 0 3.955082 1.067107 -0.563752 28 1 0 2.378007 2.418727 2.215409 29 1 0 2.473872 0.671699 2.179211 30 1 0 0.927025 1.462870 2.435965 31 1 0 3.696382 -2.511137 0.213615 32 1 0 3.717975 -0.843924 0.736186 33 1 0 3.730345 -1.233931 -0.979162 34 1 0 1.509140 -3.905703 -1.005884 35 1 0 1.466719 -2.698362 -2.270007 36 1 0 -0.012064 -3.174531 -1.468370 37 1 0 1.583323 -2.927999 2.056632 38 1 0 -0.099185 -2.571194 1.765666 39 1 0 0.958317 -1.335212 2.415186 40 1 0 -5.669801 0.293628 -0.761624 41 1 0 -5.481136 0.781899 0.934565 42 1 0 -5.540043 -0.924261 0.513329 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5628696 0.3020759 0.2264057 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1419.2353089299 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65598644 A.U. after 11 cycles Convg = 0.6940D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000290275 -0.002243199 0.000496962 2 6 -0.000030008 0.000299160 -0.000108215 3 7 0.000731670 -0.001887590 0.000034121 4 6 -0.000185509 0.000320454 0.000138219 5 6 0.000098733 0.000129457 -0.000206934 6 6 -0.000150640 0.003229081 0.000160652 7 6 -0.000431398 0.000904701 -0.000039221 8 14 0.000443482 -0.000412078 -0.000500178 9 6 -0.000241630 0.000099988 -0.000404391 10 6 -0.000087863 0.000063889 0.000109736 11 6 0.000000674 -0.000014267 0.000096580 12 14 0.000303065 -0.001423526 0.000148235 13 6 -0.000233424 0.000083642 0.000073287 14 6 0.000155762 -0.000080617 -0.000116239 15 6 0.000092832 -0.000097521 -0.000110827 16 6 -0.000287455 0.001189901 -0.000058685 17 1 0.000605794 -0.000357959 0.000627078 18 1 -0.000047201 -0.000152357 0.000142225 19 1 -0.000039703 -0.000122357 -0.000043514 20 1 -0.000049081 -0.000078720 -0.000000464 21 1 -0.000081925 -0.000028137 0.000070886 22 1 -0.000012896 0.000010189 -0.000038253 23 1 -0.000034889 0.000275813 -0.000047193 24 1 -0.000026673 0.000079865 -0.000064499 25 1 -0.000063363 0.000053167 -0.000053901 26 1 -0.000010890 0.000058840 0.000037419 27 1 0.000112394 0.000089618 -0.000043221 28 1 0.000004887 0.000006955 -0.000060191 29 1 0.000012426 -0.000001087 0.000112219 30 1 -0.000012667 0.000095330 -0.000178107 31 1 -0.000026746 0.000049473 -0.000021885 32 1 0.000065521 -0.000096562 -0.000025554 33 1 -0.000038834 -0.000041312 -0.000025754 34 1 -0.000018295 -0.000003479 0.000082000 35 1 -0.000005083 0.000013515 -0.000009662 36 1 0.000105335 0.000058704 -0.000074121 37 1 -0.000025172 0.000091644 -0.000018130 38 1 -0.000092653 -0.000028202 0.000032885 39 1 -0.000120529 0.000038763 -0.000050188 40 1 0.000191669 0.000245118 -0.000151033 41 1 -0.000460777 -0.000027046 0.000060900 42 1 0.000181336 -0.000391251 0.000026956 ------------------------------------------------------------------- Cartesian Forces: Max 0.003229081 RMS 0.000468949 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000166( 1) 3 N 2 0.000050( 2) 1 0.000101( 42) 4 C 3 -0.000100( 3) 2 -0.000432( 43) 1 0.000542( 82) 0 5 C 4 0.000209( 4) 3 0.000064( 44) 2 0.000125( 83) 0 6 C 1 0.000147( 5) 2 -0.000905( 45) 3 -0.000499( 84) 0 7 C 6 0.001117( 6) 1 0.003529( 46) 2 -0.000156( 85) 0 8 Si 7 0.000611( 7) 6 0.005603( 47) 1 0.003342( 86) 0 9 C 8 -0.000003( 8) 7 0.003094( 48) 6 0.000403( 87) 0 10 C 8 -0.000150( 9) 7 0.000591( 49) 6 -0.000527( 88) 0 11 C 8 0.000088( 10) 7 0.000195( 50) 6 0.000166( 89) 0 12 Si 7 -0.000156( 11) 6 0.001829( 51) 1 0.003235( 90) 0 13 C 12 0.000007( 12) 7 -0.000856( 52) 6 0.000046( 91) 0 14 C 12 0.000143( 13) 7 0.000879( 53) 6 0.000128( 92) 0 15 C 12 -0.000108( 14) 7 -0.000439( 54) 6 -0.000668( 93) 0 16 C 3 -0.000138( 15) 2 -0.001168( 55) 1 -0.001994( 94) 0 17 H 1 -0.000824( 16) 2 -0.000550( 56) 3 -0.000652( 95) 0 18 H 2 0.000115( 17) 1 0.000194( 57) 6 0.000262( 96) 0 19 H 4 -0.000056( 18) 3 0.000030( 58) 2 0.000221( 97) 0 20 H 5 -0.000043( 19) 4 0.000041( 59) 3 0.000142( 98) 0 21 H 7 0.000020( 20) 6 -0.000164( 60) 1 0.000154( 99) 0 22 H 9 0.000038( 21) 8 -0.000034( 61) 7 0.000010( 100) 0 23 H 9 0.000121( 22) 8 -0.000176( 62) 7 0.000448( 101) 0 24 H 9 -0.000084( 23) 8 0.000046( 63) 7 -0.000114( 102) 0 25 H 10 0.000084( 24) 8 0.000010( 64) 7 0.000100( 103) 0 26 H 10 -0.000059( 25) 8 -0.000078( 65) 7 0.000012( 104) 0 27 H 10 0.000135( 26) 8 -0.000133( 66) 7 0.000017( 105) 0 28 H 11 0.000026( 27) 8 0.000001( 67) 7 -0.000106( 106) 0 29 H 11 -0.000047( 28) 8 0.000037( 68) 7 -0.000190( 107) 0 30 H 11 -0.000129( 29) 8 0.000318( 69) 7 -0.000044( 108) 0 31 H 13 -0.000011( 30) 12 0.000071( 70) 7 -0.000095( 109) 0 32 H 13 -0.000105( 31) 12 0.000117( 71) 7 -0.000005( 110) 0 33 H 13 0.000059( 32) 12 -0.000005( 72) 7 0.000038( 111) 0 34 H 14 -0.000048( 33) 12 0.000039( 73) 7 0.000129( 112) 0 35 H 14 -0.000004( 34) 12 -0.000029( 74) 7 0.000018( 113) 0 36 H 14 -0.000072( 35) 12 0.000099( 75) 7 -0.000206( 114) 0 37 H 15 0.000021( 36) 12 0.000116( 76) 7 0.000148( 115) 0 38 H 15 0.000000( 37) 12 -0.000098( 77) 7 -0.000168( 116) 0 39 H 15 0.000109( 38) 12 -0.000161( 78) 7 -0.000040( 117) 0 40 H 16 -0.000327( 39) 3 -0.000120( 79) 2 0.000185( 118) 0 41 H 16 0.000282( 40) 3 -0.000037( 80) 2 0.000713( 119) 0 42 H 16 0.000112( 41) 3 -0.000009( 81) 2 -0.000804( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.005602551 RMS 0.000884991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 18 out of a maximum of 130 on scan point 7 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 14 15 17 16 18 Trust test= 4.35D-01 RLast= 2.27D-01 DXMaxT set to 1.00D-01 Maximum step size ( 0.100) exceeded in linear search. -- Step size scaled by 0.469 Quartic linear search produced a step of 0.44225. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57734 -0.00017 -0.00056 0.00000 -0.00056 2.57678 r2 2.53953 0.00005 0.00073 0.00000 0.00073 2.54026 r3 2.53471 -0.00010 -0.00075 0.00000 -0.00075 2.53396 r4 2.58050 0.00021 0.00058 0.00000 0.00058 2.58108 r5 2.65354 0.00015 0.00069 0.00000 0.00069 2.65423 r6 2.89698 0.00112 -0.00033 0.00000 -0.00033 2.89665 r7 3.69887 0.00061 0.00068 0.00000 0.00068 3.69955 r8 3.58417 0.00000 -0.00063 0.00000 -0.00063 3.58354 r9 3.56444 -0.00015 0.00019 0.00000 0.00019 3.56463 r10 3.55549 0.00009 0.00031 0.00000 0.00031 3.55580 r11 3.69331 -0.00016 -0.00028 0.00000 -0.00028 3.69302 r12 3.55374 0.00001 0.00008 0.00000 0.00008 3.55383 r13 3.57340 0.00014 0.00019 0.00000 0.00019 3.57359 r14 3.57020 -0.00011 0.00008 0.00000 0.00008 3.57028 r15 2.82655 -0.00014 0.00000 0.00000 0.00000 2.82655 r16 2.00655 -0.00082 -0.00003 0.00000 -0.00003 2.00651 r17 2.02083 0.00012 0.00015 0.00000 0.00015 2.02098 r18 2.01972 -0.00006 -0.00015 0.00000 -0.00015 2.01957 r19 2.00830 -0.00004 -0.00003 0.00000 -0.00003 2.00827 r20 2.07609 0.00002 -0.00033 0.00000 -0.00033 2.07576 r21 2.05755 0.00004 0.00015 0.00000 0.00015 2.05770 r22 2.05203 0.00012 0.00005 0.00000 0.00005 2.05208 r23 2.05663 -0.00008 -0.00009 0.00000 -0.00009 2.05654 r24 2.05541 0.00008 0.00003 0.00000 0.00003 2.05544 r25 2.05742 -0.00006 0.00004 0.00000 0.00004 2.05746 r26 2.04484 0.00014 0.00007 0.00000 0.00007 2.04491 r27 2.05606 0.00003 0.00005 0.00000 0.00005 2.05611 r28 2.05143 -0.00005 -0.00033 0.00000 -0.00033 2.05111 r29 2.05776 -0.00013 0.00000 0.00000 0.00000 2.05777 r30 2.05860 -0.00001 0.00004 0.00000 0.00004 2.05864 r31 2.04957 -0.00010 -0.00023 0.00000 -0.00023 2.04935 r32 2.05104 0.00006 0.00015 0.00000 0.00015 2.05120 r33 2.05749 -0.00005 0.00000 0.00000 0.00000 2.05749 r34 2.05785 0.00000 -0.00004 0.00000 -0.00004 2.05781 r35 2.05158 -0.00007 0.00008 0.00000 0.00008 2.05165 r36 2.05724 0.00002 -0.00001 0.00000 -0.00001 2.05724 r37 2.05093 0.00000 0.00005 0.00000 0.00005 2.05098 r38 2.05346 0.00011 -0.00008 0.00000 -0.00008 2.05338 r39 2.04045 -0.00033 -0.00008 0.00000 -0.00008 2.04037 r40 2.03830 0.00028 0.00027 0.00000 0.00027 2.03857 r41 2.03629 0.00011 -0.00018 0.00000 -0.00018 2.03611 a1 2.12018 0.00010 0.00001 0.00000 0.00001 2.12019 a2 2.07999 -0.00043 -0.00002 0.00000 -0.00002 2.07998 a3 2.12100 0.00006 0.00002 0.00000 0.00002 2.12102 a4 2.11941 -0.00091 -0.00008 0.00000 -0.00008 2.11933 a5 2.12951 0.00353 -0.00046 0.00000 -0.00046 2.12904 a6 2.05112 0.00560 0.00111 0.00000 0.00111 2.05223 a7 2.01590 0.00309 0.00317 0.00000 0.00317 2.01907 a8 1.87602 0.00059 -0.00239 0.00000 -0.00239 1.87363 a9 1.92040 0.00019 0.00098 0.00000 0.00098 1.92138 a10 1.98516 0.00183 0.00081 0.00000 0.00081 1.98597 a11 1.98021 -0.00086 -0.00067 0.00000 -0.00067 1.97954 a12 1.89835 0.00088 -0.00032 0.00000 -0.00032 1.89803 a13 1.93649 -0.00044 0.00029 0.00000 0.00029 1.93679 a14 2.09248 -0.00117 -0.00258 0.00000 -0.00258 2.08989 a15 2.05676 -0.00055 0.00025 0.00000 0.00025 2.05701 a16 2.12467 0.00019 0.00044 0.00000 0.00044 2.12511 a17 2.04133 0.00003 0.00042 0.00000 0.00042 2.04175 a18 2.04700 0.00004 -0.00023 0.00000 -0.00023 2.04678 a19 1.82495 -0.00016 0.00135 0.00000 0.00135 1.82630 a20 1.85602 -0.00003 -0.00123 0.00000 -0.00123 1.85480 a21 1.99957 -0.00018 -0.00116 0.00000 -0.00116 1.99841 a22 1.98257 0.00005 0.00133 0.00000 0.00133 1.98390 a23 1.89771 0.00001 0.00047 0.00000 0.00047 1.89818 a24 1.95622 -0.00008 -0.00043 0.00000 -0.00043 1.95579 a25 1.98997 -0.00013 0.00012 0.00000 0.00012 1.99009 a26 1.91652 0.00000 -0.00101 0.00000 -0.00101 1.91552 a27 1.97859 0.00004 0.00205 0.00000 0.00205 1.98065 a28 1.94212 0.00032 -0.00074 0.00000 -0.00074 1.94138 a29 1.86656 0.00007 -0.00018 0.00000 -0.00018 1.86638 a30 1.99468 0.00012 0.00169 0.00000 0.00169 1.99637 a31 1.97059 0.00000 -0.00132 0.00000 -0.00132 1.96927 a32 1.90921 0.00004 0.00052 0.00000 0.00052 1.90973 a33 1.91766 -0.00003 0.00010 0.00000 0.00010 1.91775 a34 2.02703 0.00010 -0.00066 0.00000 -0.00066 2.02637 a35 1.89033 0.00012 0.00019 0.00000 0.00019 1.89052 a36 2.00508 -0.00010 -0.00115 0.00000 -0.00115 2.00393 a37 1.95595 -0.00016 0.00112 0.00000 0.00112 1.95706 a38 1.90403 -0.00012 -0.00012 0.00000 -0.00012 1.90391 a39 1.90126 -0.00004 0.00037 0.00000 0.00037 1.90163 a40 1.89849 -0.00001 -0.00024 0.00000 -0.00024 1.89825 d1 -0.01131 0.00054 -0.00026 0.00000 -0.00026 -0.01157 d2 0.01143 0.00012 0.00001 0.00000 0.00001 0.01144 d3 -0.00201 -0.00050 0.00044 0.00000 0.00044 -0.00157 d4 3.12715 -0.00016 0.00186 0.00000 0.00186 3.12901 d6 5.56746 0.00040 0.01515 0.00000 0.01515 5.58261 d7 3.54788 -0.00053 0.01388 0.00000 0.01388 3.56176 d8 1.40079 0.00017 0.01397 0.00000 0.01397 1.41476 d10 3.32016 0.00005 -0.00428 0.00000 -0.00428 3.31588 d11 1.28689 0.00013 -0.00324 0.00000 -0.00324 1.28365 d12 5.42794 -0.00067 -0.00276 0.00000 -0.00276 5.42517 d13 3.17169 -0.00199 -0.00299 0.00000 -0.00299 3.16870 d14 3.12626 -0.00065 -0.00087 0.00000 -0.00087 3.12539 d15 3.14041 0.00026 0.00069 0.00000 0.00069 3.14110 d16 3.15321 0.00022 -0.00019 0.00000 -0.00019 3.15302 d17 3.14787 0.00014 -0.00019 0.00000 -0.00019 3.14768 d18 4.85307 0.00015 0.00174 0.00000 0.00174 4.85482 d19 3.40155 0.00001 -0.01136 0.00000 -0.01136 3.39019 d20 1.36091 0.00045 -0.01038 0.00000 -0.01038 1.35053 d21 5.43628 -0.00011 -0.01175 0.00000 -0.01175 5.42454 d22 2.72886 0.00010 -0.00088 0.00000 -0.00088 2.72798 d23 0.67119 0.00001 -0.00099 0.00000 -0.00099 0.67020 d24 4.81238 0.00002 -0.00054 0.00000 -0.00054 4.81184 d25 3.18560 -0.00011 -0.00670 0.00000 -0.00670 3.17890 d26 1.09249 -0.00019 -0.00733 0.00000 -0.00733 1.08516 d27 5.25285 -0.00004 -0.00834 0.00000 -0.00834 5.24450 d28 3.22116 -0.00010 -0.00087 0.00000 -0.00087 3.22029 d29 1.15831 -0.00001 -0.00186 0.00000 -0.00186 1.15645 d30 5.27005 0.00004 -0.00207 0.00000 -0.00207 5.26798 d31 3.16247 0.00013 0.00139 0.00000 0.00139 3.16386 d32 1.12107 0.00002 0.00102 0.00000 0.00102 1.12209 d33 5.28205 -0.00021 0.00152 0.00000 0.00152 5.28357 d34 3.38281 0.00015 0.00547 0.00000 0.00547 3.38828 d35 1.30282 -0.00017 0.00656 0.00000 0.00656 1.30937 d36 5.43804 -0.00004 0.00638 0.00000 0.00638 5.44442 d37 1.21454 0.00019 -0.05275 0.00000 -0.05275 1.16180 d38 5.38777 0.00071 -0.05389 0.00000 -0.05389 5.33388 d39 3.31036 -0.00080 -0.05467 0.00000 -0.05467 3.25569 d5 6.83057 0.00334 0.00371 0.00000 0.00371 6.83427 d9 2.87979 0.00323 0.00000 0.00000 0.00000 2.87979 Item Value Threshold Converged? Maximum Force 0.005603 0.002500 NO RMS Force 0.000838 0.001667 YES Maximum Displacement 0.054674 0.010000 NO RMS Displacement 0.009167 0.006667 NO Predicted change in Energy=-2.850301D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.363571( 1) 3 3 N 2 1.344247( 2) 1 121.478( 42) 4 4 C 3 1.340914( 3) 2 119.174( 43) 1 -0.663( 82) 0 5 5 C 4 1.365847( 4) 3 121.526( 44) 2 0.655( 83) 0 6 6 C 1 1.404557( 5) 2 121.429( 45) 3 -0.090( 84) 0 7 7 C 6 1.532841( 6) 1 121.985( 46) 2 179.279( 85) 0 8 8 Si 7 1.957718( 7) 6 117.584( 47) 1 391.575( 86) 0 9 9 C 8 1.896330( 8) 7 115.684( 48) 6 319.860( 87) 0 10 10 C 8 1.886321( 9) 7 107.351( 49) 6 204.074( 88) 0 11 11 C 8 1.881650( 10) 7 110.087( 50) 6 81.060( 89) 0 12 12 Si 7 1.954263( 11) 6 113.788( 51) 1 165.000( 90) 0 13 13 C 12 1.880604( 12) 7 113.419( 52) 6 189.986( 91) 0 14 14 C 12 1.891064( 13) 7 108.749( 53) 6 73.548( 92) 0 15 15 C 12 1.889310( 14) 7 110.970( 54) 6 310.840( 93) 0 16 16 C 3 1.495746( 15) 2 119.742( 55) 1 181.553( 94) 0 17 17 H 1 1.061801( 16) 2 117.858( 56) 3 179.072( 95) 0 18 18 H 2 1.069456( 17) 1 121.760( 57) 6 179.972( 96) 0 19 19 H 4 1.068709( 18) 3 116.984( 58) 2 180.655( 97) 0 20 20 H 5 1.062729( 19) 4 117.272( 59) 3 180.349( 98) 0 21 21 H 7 1.098443( 20) 6 104.639( 60) 1 278.161( 99) 0 22 22 H 9 1.088887( 21) 8 106.272( 61) 7 194.243(100) 0 23 23 H 9 1.085912( 22) 8 114.500( 62) 7 77.380(101) 0 24 24 H 9 1.088274( 23) 8 113.669( 63) 7 310.803(102) 0 25 25 H 10 1.087694( 24) 8 108.758( 64) 7 156.302(103) 0 26 26 H 10 1.088761( 25) 8 112.058( 65) 7 38.400(104) 0 27 27 H 10 1.082120( 26) 8 114.024( 66) 7 275.698(105) 0 28 28 H 11 1.088045( 27) 8 109.751( 67) 7 182.138(106) 0 29 29 H 11 1.085398( 28) 8 113.483( 68) 7 62.175(107) 0 30 30 H 11 1.088924( 29) 8 111.233( 69) 7 300.488(108) 0 31 31 H 13 1.089387( 30) 12 106.936( 70) 7 184.509(109) 0 32 32 H 13 1.084467( 31) 12 114.383( 71) 7 66.260(110) 0 33 33 H 13 1.085446( 32) 12 112.831( 72) 7 301.833(111) 0 34 34 H 14 1.088778( 33) 12 109.420( 73) 7 181.276(112) 0 35 35 H 14 1.088948( 34) 12 109.879( 74) 7 64.291(113) 0 36 36 H 14 1.085689( 35) 12 116.102( 75) 7 302.726(114) 0 37 37 H 15 1.088643( 36) 12 108.319( 76) 7 194.134(115) 0 38 38 H 15 1.085330( 37) 12 114.817( 77) 7 75.022(116) 0 39 39 H 15 1.086604( 38) 12 112.131( 78) 7 311.942(117) 0 40 40 H 16 1.079717( 39) 3 109.086( 79) 2 66.566(118) 0 41 41 H 16 1.078764( 40) 3 108.955( 80) 2 305.609(119) 0 42 42 H 16 1.077462( 41) 3 108.762( 81) 2 186.537(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.363571 3 7 0 1.146430 0.000000 2.065495 4 6 0 2.315205 -0.013546 1.408355 5 6 0 2.367173 -0.014012 0.043498 6 6 0 1.198493 0.001884 -0.732387 7 6 0 1.213460 -0.014448 -2.265068 8 14 0 -0.263258 0.872209 -3.195554 9 6 0 -1.981641 0.626010 -2.432263 10 6 0 -0.401109 0.089444 -4.906250 11 6 0 0.039944 2.727847 -3.268208 12 14 0 2.944561 0.454166 -3.041492 13 6 0 2.881397 0.722361 -4.901802 14 6 0 4.133555 -0.995630 -2.795504 15 6 0 3.625749 2.037914 -2.268692 16 6 0 1.101375 -0.035200 3.560148 17 1 0 -0.938623 -0.015209 -0.496161 18 1 0 -0.909316 -0.000978 1.926493 19 1 0 3.204559 -0.023956 2.000877 20 1 0 3.329469 -0.030923 -0.407163 21 1 0 1.073875 -1.070575 -2.532817 22 1 0 -2.699000 0.949264 -3.184976 23 1 0 -2.174060 1.231256 -1.551436 24 1 0 -2.217186 -0.413469 -2.212398 25 1 0 -1.414079 0.232456 -5.275732 26 1 0 -0.223325 -0.984385 -4.880088 27 1 0 0.268448 0.516415 -5.641351 28 1 0 -0.801353 3.219187 -3.752611 29 1 0 0.933222 2.998769 -3.822056 30 1 0 0.127199 3.152589 -2.269341 31 1 0 3.904870 0.895506 -5.232387 32 1 0 2.298816 1.583397 -5.210483 33 1 0 2.517439 -0.146843 -5.440516 34 1 0 5.108981 -0.737233 -3.204421 35 1 0 3.779218 -1.863285 -3.349965 36 1 0 4.290131 -1.316313 -1.770143 37 1 0 4.444819 2.396766 -2.889572 38 1 0 4.023018 1.920939 -1.265479 39 1 0 2.882430 2.829804 -2.235582 40 1 0 0.698424 -0.984823 3.878951 41 1 0 0.485363 0.777749 3.911397 42 1 0 2.102307 0.086381 3.939987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363571 0.000000 3 N 2.362323 1.344247 0.000000 4 C 2.709949 2.315678 1.340914 0.000000 5 C 2.367614 2.710406 2.361966 1.365847 0.000000 6 C 1.404557 2.414422 2.798367 2.414552 1.402877 7 C 2.569675 3.826189 4.331106 3.835086 2.580800 8 Si 3.322893 4.649266 5.516031 5.350608 4.265678 9 C 3.199171 4.327488 5.514213 5.798471 5.044919 10 C 4.923432 6.283276 7.141996 6.874825 5.672221 11 C 4.257221 5.375512 6.092114 5.878971 4.888884 12 Si 4.257627 5.318016 5.433310 4.518406 3.173284 13 C 5.731659 6.933913 7.216311 6.378105 5.026197 14 C 5.088458 5.947728 5.791676 4.684370 3.484768 15 C 4.737733 5.522000 5.393078 4.409840 3.337758 16 C 3.726784 2.457481 1.495746 2.470641 3.737583 17 H 1.061801 2.083231 3.302993 3.770224 3.349556 18 H 2.130313 1.069456 2.060440 3.265909 3.779051 19 H 3.777999 3.267404 2.059282 1.068709 2.129001 20 H 3.354415 3.771183 3.298583 2.079697 1.062729 21 H 2.952033 4.181050 4.721850 4.265096 3.070235 22 H 4.281329 5.373545 6.576921 6.867893 6.084165 23 H 2.941001 3.839245 5.062000 5.519366 4.971651 24 H 3.159363 4.227816 5.457585 5.814840 5.124937 25 H 5.466900 6.792201 7.778422 7.658009 6.530912 26 H 4.983387 6.324727 7.147472 6.850633 5.647477 27 H 5.671296 7.029060 7.773868 7.359921 6.083051 28 H 5.008735 6.097594 6.928736 6.840985 5.907925 29 H 4.946881 6.062528 6.610698 6.192021 5.106425 30 H 3.886503 4.811761 5.456047 5.323272 4.515979 31 H 6.589978 7.717292 7.853025 6.888604 5.570161 32 H 5.911077 7.142121 7.534918 6.808782 5.491876 33 H 5.996522 7.256353 7.631607 6.853153 5.487679 34 H 6.075650 6.892878 6.634557 5.441196 4.311559 35 H 5.382990 6.322321 6.303222 5.310977 4.114519 36 H 4.824035 5.473397 5.131048 3.962371 2.946701 37 H 5.818121 6.602282 6.416895 5.368151 4.327974 38 H 4.634233 5.175576 4.802099 3.715945 2.863438 39 H 4.616711 5.410185 5.433300 4.656679 3.680622 40 H 4.062504 2.790127 2.111684 3.108248 4.293938 41 H 4.017399 2.707746 2.109326 3.199951 4.373641 42 H 4.466615 3.326420 2.105916 2.542532 3.906771 6 7 8 9 10 6 C 0.000000 7 C 1.532841 0.000000 8 Si 2.993555 1.957718 0.000000 9 C 3.659558 3.262945 1.896330 0.000000 10 C 4.470741 3.097333 1.886321 2.984392 0.000000 11 C 3.899167 3.147001 1.881650 3.033699 3.136700 12 Si 2.930065 1.954263 3.238610 4.966705 3.847578 13 C 4.553600 3.205817 3.580864 5.455001 3.342970 14 C 3.723718 3.125865 4.793832 6.336977 5.118184 15 C 3.520969 3.167229 4.164410 5.784725 5.193152 16 C 4.293794 5.826332 6.951627 6.771350 8.599587 17 H 2.150200 2.785767 2.920676 2.290751 4.443958 18 H 3.393009 4.698462 5.235954 4.532301 6.852214 19 H 3.390530 4.707744 6.311240 6.853601 7.792439 20 H 2.155899 2.815950 4.636642 5.721929 5.845809 21 H 2.099344 1.098443 2.449807 3.496383 3.025626 22 H 4.701402 4.133076 2.436984 1.088887 2.997062 23 H 3.681890 3.679177 2.546214 1.085912 3.962558 24 H 3.745640 3.454175 2.537203 1.088274 3.287537 25 H 5.246015 4.003626 2.461872 2.926145 1.087694 26 H 4.494187 3.137428 2.507227 3.417147 1.088761 27 H 5.022714 3.546005 2.528087 3.920862 1.082120 28 H 4.844810 4.090068 2.471471 3.140217 3.359520 29 H 4.312510 3.403267 2.519192 4.007235 3.379363 30 H 3.665630 3.348150 2.492080 3.295049 4.076182 31 H 5.326634 4.108124 4.639237 6.524134 4.392898 32 H 4.874960 3.522297 3.336158 5.192052 3.100653 33 H 4.891647 3.435310 3.716261 5.467047 2.976440 34 H 4.684993 4.071840 5.608149 7.261651 5.825866 35 H 4.121978 3.343397 4.883479 6.342417 4.869322 36 H 3.517500 3.377234 5.249264 6.598950 5.815415 37 H 4.574663 4.079906 4.958214 6.681623 5.733563 38 H 3.456140 3.555069 4.816345 6.252532 6.015188 39 H 3.618338 3.297893 3.827411 5.343648 5.042189 40 H 4.742162 6.241464 7.377128 7.043363 8.918677 41 H 4.761854 6.269484 7.146895 6.808169 8.888785 42 H 4.759737 6.269204 7.558396 7.587845 9.193639 11 12 13 14 15 11 C 0.000000 12 Si 3.695649 0.000000 13 C 3.842454 1.880604 0.000000 14 C 5.553862 1.891064 2.992638 0.000000 15 C 3.785899 1.889310 3.036117 3.120542 0.000000 16 C 7.442279 6.871570 8.680264 7.107099 6.681739 17 H 4.020721 4.666706 5.877604 5.654661 5.309489 18 H 5.944115 6.303999 7.843362 6.979766 6.505649 19 H 6.734275 5.071655 6.950424 4.981210 4.760034 20 H 5.159201 2.706132 4.579299 2.698404 2.798777 21 H 4.004726 2.466385 3.477621 3.071850 4.030450 22 H 3.266819 5.667054 5.842928 7.114641 6.482838 23 H 3.176304 5.387432 6.086178 6.803877 5.899401 24 H 4.009644 5.299418 5.875249 6.403970 6.336587 25 H 3.517288 4.902930 4.339463 6.199675 6.140181 26 H 4.055630 3.935145 3.542986 4.829909 5.546985 27 H 3.251839 3.731585 2.723389 5.032313 4.996124 28 H 1.088045 4.709874 4.595371 6.560035 4.816291 29 H 1.085398 3.336131 3.184851 5.220265 3.253596 30 H 1.088924 3.976837 4.519012 5.790980 3.671832 31 H 4.706710 2.432487 1.089387 3.093071 3.188493 32 H 3.191347 2.529164 1.084467 3.981177 3.259060 33 H 4.372727 2.509773 1.085446 3.213776 4.007740 34 H 6.140520 2.476023 3.158108 1.088778 3.282835 35 H 5.921768 2.482415 3.146401 1.088948 4.051179 36 H 6.055041 2.561540 3.993496 1.085689 3.455545 37 H 4.433497 2.459176 3.049097 3.407944 1.088643 38 H 4.530662 2.543367 3.995339 3.295386 1.085330 39 H 3.025960 2.509383 3.398536 4.063591 1.086604 40 H 8.080805 7.416763 9.207686 7.506571 7.449811 41 H 7.453054 7.382075 9.133265 7.838157 7.045817 42 H 7.949136 7.041712 8.898802 7.117833 6.684089 16 17 18 19 20 16 C 0.000000 17 H 4.540445 0.000000 18 H 2.590922 2.422874 0.000000 19 H 2.618174 4.837482 4.114611 0.000000 20 H 4.550163 4.269048 4.838816 2.411288 0.000000 21 H 6.180370 3.051543 4.996252 5.117577 3.269095 22 H 7.804404 3.355423 5.498459 7.917843 6.709653 23 H 6.201668 2.047825 3.900510 6.566889 5.761188 24 H 6.669199 2.176879 4.360171 6.877406 5.845562 25 H 9.190861 4.809541 7.223664 8.622447 6.802468 26 H 8.596125 4.546401 6.911383 7.747289 5.791242 27 H 9.255573 5.311556 7.676398 8.204657 6.088197 28 H 8.227263 4.591800 6.529421 7.724502 6.230483 29 H 7.983118 4.863069 6.740864 6.942794 5.155824 30 H 6.715203 3.783528 5.350175 6.147791 4.884361 31 H 9.275477 6.835251 8.673502 7.325022 4.946932 32 H 8.998761 5.938130 7.983657 7.443633 5.171088 33 H 9.112061 6.033932 8.126300 7.474059 5.099751 34 H 7.893869 6.665547 7.942812 5.588445 3.389719 35 H 7.632981 5.815290 7.300106 5.687255 3.495698 36 H 6.342036 5.536766 6.513791 4.131494 2.105425 37 H 7.661068 6.366120 7.590153 5.595948 3.646921 38 H 5.970692 5.381301 6.181454 3.888647 2.242205 39 H 6.706034 5.071502 6.301867 5.118134 3.424429 40 H 1.079717 4.770921 2.713829 3.275842 5.118897 41 H 1.078764 4.699265 2.547820 3.418602 5.233818 42 H 1.077462 5.379311 3.623763 2.233222 4.518562 21 22 23 24 25 21 H 0.000000 22 H 4.328932 0.000000 23 H 4.100076 1.738831 0.000000 24 H 3.371282 1.742153 1.773091 0.000000 25 H 3.925735 2.556579 3.930083 3.232061 0.000000 26 H 2.683252 3.569506 4.449084 3.379053 1.747893 27 H 3.581932 3.876453 4.817079 4.335987 1.745052 28 H 4.838021 3.012611 3.268235 4.192020 3.408210 29 H 4.271006 4.218931 4.234975 4.915225 3.908386 30 H 4.335981 3.698707 3.082645 4.268039 4.465546 31 H 4.378091 6.914180 7.114458 6.950778 5.360292 32 H 3.964082 5.429822 5.789581 5.776700 3.951568 33 H 3.375185 5.787932 6.247741 5.736594 3.953209 34 H 4.104175 7.988068 7.723341 7.400112 6.912376 35 H 2.935131 7.064344 6.946395 6.273187 5.922080 36 H 3.314568 7.482149 6.951526 6.584519 6.872107 37 H 4.849019 7.294976 6.852633 7.262114 6.686156 38 H 4.387795 7.057914 6.241892 6.729507 6.963844 39 H 4.309545 5.965747 5.347102 6.043628 5.869303 40 H 6.423324 8.073553 6.530795 6.777297 9.473788 41 H 6.729825 7.779981 6.092680 6.798797 9.397264 42 H 6.655329 8.634941 7.053636 7.533904 9.864876 26 27 28 29 30 26 H 0.000000 27 H 1.753215 0.000000 28 H 4.390369 3.466525 0.000000 29 H 4.280485 3.148626 1.749902 0.000000 30 H 4.904429 4.282502 1.751210 1.756205 0.000000 31 H 4.549736 3.678930 5.453235 3.904286 5.305173 32 H 3.614396 2.333772 3.796347 2.407459 3.978517 33 H 2.920162 2.353340 5.019320 3.876085 5.162930 34 H 5.594858 5.562465 7.133430 5.637034 6.389307 35 H 4.374252 4.820676 6.853851 5.653506 6.297934 36 H 5.491195 5.875294 7.100997 5.839446 6.127829 37 H 6.098024 5.343227 5.379919 3.682831 4.426939 38 H 6.287904 5.934454 5.580845 4.152667 4.207387 39 H 5.584546 4.876878 4.002906 2.518901 2.774280 40 H 8.807405 9.647526 8.841028 8.673503 7.432763 41 H 8.994307 9.558784 8.145752 8.058524 6.630963 42 H 9.184161 9.764733 8.798964 8.372459 7.201279 31 32 33 34 35 31 H 0.000000 32 H 1.747308 0.000000 33 H 1.747791 1.759103 0.000000 34 H 2.868512 4.160125 3.473437 0.000000 35 H 3.342188 4.187210 2.984737 1.748556 0.000000 36 H 4.126464 4.920325 4.240487 1.750144 1.748156 37 H 2.834450 3.263974 4.085591 3.219036 4.336245 38 H 4.099003 4.318549 4.896266 3.464779 4.327225 39 H 3.710489 3.277830 4.389219 4.315082 4.906236 40 H 9.840397 9.579918 9.532234 8.347963 7.906973 41 H 9.762975 9.335222 9.614701 8.620202 8.399519 42 H 9.382768 9.274199 9.392579 7.794934 7.730241 36 37 38 39 40 36 H 0.000000 37 H 3.881238 0.000000 38 H 3.287224 1.744134 0.000000 39 H 4.403242 1.748223 1.751592 0.000000 40 H 6.702426 8.442958 6.779495 7.530523 0.000000 41 H 7.151311 8.034406 6.373534 6.909574 1.775699 42 H 6.273731 7.580772 5.843938 6.802397 1.766944 41 42 41 H 0.000000 42 H 1.758782 0.000000 Interatomic angles: C1-C2-N3=121.4778 C2-N3-C4=119.1738 N3-C4-C5=121.5257 C2-C1-C6=121.4286 C1-C6-C7=121.9851 C6-C7-Si8=117.5841 C7-Si8-C9=115.6845 C7-Si8-C10=107.3509 C9-Si8-C10=104.1781 C7-Si8-C11=110.0871 C9-Si8-C11=106.8335 C10-Si8-C11=112.7053 C6-C7-Si12=113.7878 Si8-C7-Si12=111.761 C7-Si12-C13=113.4192 C7-Si12-C14=108.7493 C13-Si12-C14=105.0182 C7-Si12-C15=110.9698 C13-Si12-C15=107.2888 C14-Si12-C15=111.27 C2-N3-C16=119.7421 C4-N3-C16=121.0461 C2-C1-H17=117.8581 C6-C1-H17=120.7079 C1-C2-H18=121.76 N3-C2-H18=116.7621 N3-C4-H19=116.9837 C5-C4-H19=121.4906 C4-C5-H20=117.2717 C6-C7-H21=104.6391 Si8-C7-H21=102.9293 Si12-C7-H21=104.2572 Si8-C9-H22=106.272 Si8-C9-H23=114.5003 H22-C9-H23=106.1717 Si8-C9-H24=113.6693 H22-C9-H24=106.2974 H23-C9-H24=109.2775 Si8-C10-H25=108.7575 Si8-C10-H26=112.0584 H25-C10-H26=106.8528 Si8-C10-H27=114.0238 H25-C10-H27=107.0737 H26-C10-H27=107.7249 Si8-C11-H28=109.7511 Si8-C11-H29=113.4827 H28-C11-H29=107.2453 Si8-C11-H30=111.2327 H28-C11-H30=107.1096 H29-C11-H30=107.744 Si12-C13-H31=106.9356 Si12-C13-H32=114.3833 H31-C13-H32=106.9857 Si12-C13-H33=112.8309 H31-C13-H33=106.9589 H32-C13-H33=108.3247 Si12-C14-H34=109.4195 Si12-C14-H35=109.8791 H34-C14-H35=106.8211 Si12-C14-H36=116.1024 H34-C14-H36=107.1936 H35-C14-H36=107.0052 Si12-C15-H37=108.3188 Si12-C15-H38=114.8167 H37-C15-H38=106.6966 Si12-C15-H39=112.1313 H37-C15-H39=106.9677 H38-C15-H39=107.5042 N3-C16-H40=109.0861 N3-C16-H41=108.9554 H40-C16-H41=110.7042 N3-C16-H42=108.7618 H40-C16-H42=109.9894 H41-C16-H42=109.3085 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.716990 1.203600 -0.370493 2 6 0 -3.067854 1.183469 -0.185869 3 7 0 -3.729923 0.033405 0.028646 4 6 0 -3.046747 -1.120259 0.048129 5 6 0 -1.693160 -1.151822 -0.131712 6 6 0 -0.956350 0.023157 -0.342899 7 6 0 0.560310 0.029155 -0.564952 8 14 0 1.557196 1.605974 0.028783 9 6 0 0.718324 3.276614 -0.289530 10 6 0 3.143787 1.684376 -0.988462 11 6 0 1.884903 1.504510 1.878896 12 14 0 1.442158 -1.630096 -0.027946 13 6 0 3.318984 -1.511092 -0.022160 14 6 0 1.040096 -2.971130 -1.299205 15 6 0 0.907094 -2.148949 1.708139 16 6 0 -5.216641 0.052357 0.191641 17 1 0 -1.254751 2.142409 -0.550478 18 1 0 -3.652084 2.079031 -0.205380 19 1 0 -3.609289 -2.014256 0.210783 20 1 0 -1.220986 -2.103628 -0.109106 21 1 0 0.680974 0.058679 -1.656349 22 1 0 1.486191 4.035521 -0.147705 23 1 0 -0.079349 3.519769 0.406025 24 1 0 0.355345 3.396120 -1.308502 25 1 0 3.499420 2.712183 -1.003147 26 1 0 2.980146 1.392157 -2.024430 27 1 0 3.948309 1.075365 -0.597522 28 1 0 2.405725 2.400683 2.209748 29 1 0 2.495597 0.653691 2.163939 30 1 0 0.954397 1.448544 2.441730 31 1 0 3.699268 -2.505119 0.210341 32 1 0 3.722432 -0.835088 0.723706 33 1 0 3.726441 -1.234478 -0.989453 34 1 0 1.507931 -3.907098 -0.998319 35 1 0 1.463640 -2.703681 -2.266101 36 1 0 -0.013832 -3.176296 -1.460023 37 1 0 1.593739 -2.915583 2.063009 38 1 0 -0.090792 -2.571235 1.770119 39 1 0 0.958065 -1.325608 2.415401 40 1 0 -5.670544 0.346456 -0.742847 41 1 0 -5.474343 0.746698 0.975996 42 1 0 -5.547677 -0.935277 0.467177 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5633579 0.3019297 0.2264468 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1419.3355545281 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65601318 A.U. after 11 cycles Convg = 0.5858D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000198030 -0.002524440 0.000377839 2 6 0.000023213 0.000306789 -0.000075563 3 7 0.000220044 -0.002024793 0.000007345 4 6 -0.000098741 0.000351325 0.000118290 5 6 0.000157398 0.000204249 -0.000104029 6 6 -0.000290434 0.003537726 0.000163503 7 6 -0.000463734 0.001151665 -0.000064409 8 14 0.000458566 -0.000473099 -0.000590561 9 6 -0.000220053 0.000154796 -0.000376349 10 6 -0.000081804 0.000081947 0.000109531 11 6 -0.000054122 0.000000915 0.000117576 12 14 0.000399969 -0.001547605 0.000212913 13 6 -0.000238318 -0.000025374 0.000039687 14 6 0.000168546 -0.000062867 -0.000095872 15 6 0.000101511 -0.000120515 -0.000064615 16 6 0.000024664 0.001267375 -0.000054697 17 1 0.000534527 -0.000297770 0.000571030 18 1 -0.000020051 -0.000144300 0.000093800 19 1 -0.000013658 -0.000142081 0.000017116 20 1 -0.000039152 -0.000058388 -0.000022523 21 1 -0.000128009 -0.000052443 0.000135356 22 1 -0.000013201 0.000017406 -0.000014924 23 1 -0.000042438 0.000178589 -0.000003217 24 1 -0.000021257 0.000085251 -0.000048149 25 1 -0.000050158 0.000058842 -0.000065392 26 1 -0.000022760 0.000071474 0.000037647 27 1 0.000188461 0.000106869 -0.000063131 28 1 -0.000003101 -0.000000349 -0.000061193 29 1 -0.000028378 -0.000007252 0.000119562 30 1 -0.000004265 0.000094188 -0.000172915 31 1 -0.000038668 0.000046778 -0.000031728 32 1 0.000050651 -0.000110765 -0.000017393 33 1 -0.000064952 -0.000034305 -0.000052382 34 1 -0.000020867 0.000004829 0.000087566 35 1 -0.000018631 0.000012316 -0.000017909 36 1 0.000144761 0.000048030 -0.000135139 37 1 -0.000031418 0.000086351 -0.000036980 38 1 -0.000099139 -0.000050589 0.000079456 39 1 -0.000088682 -0.000001230 -0.000048413 40 1 0.000179270 0.000265501 -0.000165590 41 1 -0.000479518 -0.000058832 0.000031387 42 1 0.000221957 -0.000396214 0.000063470 ------------------------------------------------------------------- Cartesian Forces: Max 0.003537726 RMS 0.000505801 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000091( 1) 3 N 2 0.000090( 2) 1 0.000247( 42) 4 C 3 -0.000003( 3) 2 0.000288( 43) 1 0.001027( 82) 0 5 C 4 0.000131( 4) 3 0.000214( 44) 2 0.000333( 83) 0 6 C 1 0.000015( 5) 2 -0.000857( 45) 3 -0.000257( 84) 0 7 C 6 0.001022( 6) 1 0.003391( 46) 2 -0.000146( 85) 0 8 Si 7 0.000569( 7) 6 0.005275( 47) 1 0.002705( 86) 0 9 C 8 0.000034( 8) 7 0.002631( 48) 6 0.000390( 87) 0 10 C 8 -0.000152( 9) 7 0.000462( 49) 6 -0.000884( 88) 0 11 C 8 0.000072( 10) 7 0.000456( 50) 6 -0.000068( 89) 0 12 Si 7 -0.000154( 11) 6 0.002032( 51) 1 0.004405( 90) 0 13 C 12 0.000053( 12) 7 -0.001179( 52) 6 -0.000262( 91) 0 14 C 12 0.000149( 13) 7 0.001143( 53) 6 0.000288( 92) 0 15 C 12 -0.000143( 14) 7 -0.000496( 54) 6 -0.000264( 93) 0 16 C 3 -0.000149( 15) 2 -0.000386( 55) 1 -0.002128( 94) 0 17 H 1 -0.000735( 16) 2 -0.000516( 56) 3 -0.000544( 95) 0 18 H 2 0.000067( 17) 1 0.000140( 57) 6 0.000248( 96) 0 19 H 4 0.000000( 18) 3 -0.000042( 58) 2 0.000256( 97) 0 20 H 5 -0.000025( 19) 4 0.000073( 59) 3 0.000105( 98) 0 21 H 7 0.000034( 20) 6 -0.000310( 60) 1 0.000238( 99) 0 22 H 9 0.000024( 21) 8 -0.000007( 61) 7 -0.000020( 100) 0 23 H 9 0.000104( 22) 8 -0.000066( 62) 7 0.000275( 101) 0 24 H 9 -0.000087( 23) 8 0.000053( 63) 7 -0.000082( 102) 0 25 H 10 0.000077( 24) 8 0.000030( 64) 7 0.000126( 103) 0 26 H 10 -0.000073( 25) 8 -0.000077( 65) 7 0.000032( 104) 0 27 H 10 0.000202( 26) 8 -0.000186( 66) 7 0.000084( 105) 0 28 H 11 0.000029( 27) 8 -0.000018( 67) 7 -0.000102( 106) 0 29 H 11 -0.000086( 28) 8 0.000040( 68) 7 -0.000161( 107) 0 30 H 11 -0.000122( 29) 8 0.000316( 69) 7 -0.000032( 108) 0 31 H 13 -0.000019( 30) 12 0.000097( 70) 7 -0.000090( 109) 0 32 H 13 -0.000110( 31) 12 0.000102( 71) 7 -0.000043( 110) 0 33 H 13 0.000075( 32) 12 0.000044( 72) 7 0.000085( 111) 0 34 H 14 -0.000050( 33) 12 0.000025( 73) 7 0.000143( 112) 0 35 H 14 0.000005( 34) 12 -0.000055( 74) 7 0.000016( 113) 0 36 H 14 -0.000121( 35) 12 0.000205( 75) 7 -0.000239( 114) 0 37 H 15 0.000026( 36) 12 0.000082( 76) 7 0.000170( 115) 0 38 H 15 0.000043( 37) 12 -0.000144( 77) 7 -0.000204( 116) 0 39 H 15 0.000058( 38) 12 -0.000166( 78) 7 -0.000033( 117) 0 40 H 16 -0.000349( 39) 3 -0.000136( 79) 2 0.000116( 118) 0 41 H 16 0.000240( 40) 3 -0.000066( 80) 2 0.000809( 119) 0 42 H 16 0.000184( 41) 3 0.000015( 81) 2 -0.000810( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.005275411 RMS 0.000883653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 19 out of a maximum of 130 on scan point 7 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 14 15 17 18 19 Maximum step size ( 0.100) exceeded in linear search. -- Step size scaled by 0.902 Quartic linear search produced a step of 1.00000. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57678 -0.00009 -0.00056 0.00000 -0.00056 2.57622 r2 2.54026 0.00009 0.00073 0.00000 0.00073 2.54099 r3 2.53396 0.00000 -0.00075 0.00000 -0.00075 2.53321 r4 2.58108 0.00013 0.00058 0.00000 0.00058 2.58165 r5 2.65423 0.00001 0.00069 0.00000 0.00069 2.65492 r6 2.89665 0.00102 -0.00033 0.00000 -0.00033 2.89632 r7 3.69955 0.00057 0.00068 0.00000 0.00068 3.70023 r8 3.58354 0.00003 -0.00063 0.00000 -0.00063 3.58292 r9 3.56463 -0.00015 0.00019 0.00000 0.00019 3.56482 r10 3.55580 0.00007 0.00031 0.00000 0.00031 3.55611 r11 3.69302 -0.00015 -0.00028 0.00000 -0.00028 3.69274 r12 3.55383 0.00005 0.00008 0.00000 0.00008 3.55391 r13 3.57359 0.00015 0.00019 0.00000 0.00019 3.57379 r14 3.57028 -0.00014 0.00008 0.00000 0.00008 3.57036 r15 2.82655 -0.00015 0.00000 0.00000 0.00000 2.82655 r16 2.00651 -0.00074 -0.00003 0.00000 -0.00003 2.00648 r17 2.02098 0.00007 0.00015 0.00000 0.00015 2.02113 r18 2.01957 0.00000 -0.00015 0.00000 -0.00015 2.01942 r19 2.00827 -0.00002 -0.00003 0.00000 -0.00003 2.00824 r20 2.07576 0.00003 -0.00033 0.00000 -0.00033 2.07543 r21 2.05770 0.00002 0.00015 0.00000 0.00015 2.05785 r22 2.05208 0.00010 0.00005 0.00000 0.00005 2.05212 r23 2.05654 -0.00009 -0.00009 0.00000 -0.00009 2.05645 r24 2.05544 0.00008 0.00003 0.00000 0.00003 2.05548 r25 2.05746 -0.00007 0.00004 0.00000 0.00004 2.05750 r26 2.04491 0.00020 0.00007 0.00000 0.00007 2.04499 r27 2.05611 0.00003 0.00005 0.00000 0.00005 2.05616 r28 2.05111 -0.00009 -0.00033 0.00000 -0.00033 2.05078 r29 2.05777 -0.00012 0.00000 0.00000 0.00000 2.05777 r30 2.05864 -0.00002 0.00004 0.00000 0.00004 2.05869 r31 2.04935 -0.00011 -0.00023 0.00000 -0.00023 2.04912 r32 2.05120 0.00008 0.00015 0.00000 0.00015 2.05135 r33 2.05749 -0.00005 0.00000 0.00000 0.00000 2.05749 r34 2.05781 0.00001 -0.00004 0.00000 -0.00004 2.05777 r35 2.05165 -0.00012 0.00008 0.00000 0.00008 2.05173 r36 2.05724 0.00003 -0.00001 0.00000 -0.00001 2.05723 r37 2.05098 0.00004 0.00005 0.00000 0.00005 2.05103 r38 2.05338 0.00006 -0.00008 0.00000 -0.00008 2.05331 r39 2.04037 -0.00035 -0.00008 0.00000 -0.00008 2.04029 r40 2.03857 0.00024 0.00027 0.00000 0.00027 2.03883 r41 2.03611 0.00018 -0.00018 0.00000 -0.00018 2.03592 a1 2.12019 0.00025 0.00001 0.00000 0.00001 2.12020 a2 2.07998 0.00029 -0.00002 0.00000 -0.00002 2.07996 a3 2.12102 0.00021 0.00002 0.00000 0.00002 2.12104 a4 2.11933 -0.00086 -0.00008 0.00000 -0.00008 2.11925 a5 2.12904 0.00339 -0.00046 0.00000 -0.00046 2.12858 a6 2.05223 0.00528 0.00111 0.00000 0.00111 2.05334 a7 2.01907 0.00263 0.00317 0.00000 0.00317 2.02225 a8 1.87363 0.00046 -0.00239 0.00000 -0.00239 1.87123 a9 1.92138 0.00046 0.00098 0.00000 0.00098 1.92236 a10 1.98597 0.00203 0.00081 0.00000 0.00081 1.98678 a11 1.97954 -0.00118 -0.00067 0.00000 -0.00067 1.97887 a12 1.89803 0.00114 -0.00032 0.00000 -0.00032 1.89772 a13 1.93679 -0.00050 0.00029 0.00000 0.00029 1.93708 a14 2.08989 -0.00039 -0.00258 0.00000 -0.00258 2.08731 a15 2.05701 -0.00052 0.00025 0.00000 0.00025 2.05726 a16 2.12511 0.00014 0.00044 0.00000 0.00044 2.12555 a17 2.04175 -0.00004 0.00042 0.00000 0.00042 2.04217 a18 2.04678 0.00007 -0.00023 0.00000 -0.00023 2.04655 a19 1.82630 -0.00031 0.00135 0.00000 0.00135 1.82765 a20 1.85480 -0.00001 -0.00123 0.00000 -0.00123 1.85357 a21 1.99841 -0.00007 -0.00116 0.00000 -0.00116 1.99725 a22 1.98390 0.00005 0.00133 0.00000 0.00133 1.98524 a23 1.89818 0.00003 0.00047 0.00000 0.00047 1.89865 a24 1.95579 -0.00008 -0.00043 0.00000 -0.00043 1.95536 a25 1.99009 -0.00019 0.00012 0.00000 0.00012 1.99021 a26 1.91552 -0.00002 -0.00101 0.00000 -0.00101 1.91451 a27 1.98065 0.00004 0.00205 0.00000 0.00205 1.98270 a28 1.94138 0.00032 -0.00074 0.00000 -0.00074 1.94064 a29 1.86638 0.00010 -0.00018 0.00000 -0.00018 1.86620 a30 1.99637 0.00010 0.00169 0.00000 0.00169 1.99805 a31 1.96927 0.00004 -0.00132 0.00000 -0.00132 1.96795 a32 1.90973 0.00002 0.00052 0.00000 0.00052 1.91025 a33 1.91775 -0.00006 0.00010 0.00000 0.00010 1.91785 a34 2.02637 0.00021 -0.00066 0.00000 -0.00066 2.02571 a35 1.89052 0.00008 0.00019 0.00000 0.00019 1.89071 a36 2.00393 -0.00014 -0.00115 0.00000 -0.00115 2.00278 a37 1.95706 -0.00017 0.00112 0.00000 0.00112 1.95818 a38 1.90391 -0.00014 -0.00012 0.00000 -0.00012 1.90380 a39 1.90163 -0.00007 0.00037 0.00000 0.00037 1.90200 a40 1.89825 0.00001 -0.00024 0.00000 -0.00024 1.89801 d1 -0.01157 0.00103 -0.00026 0.00000 -0.00026 -0.01183 d2 0.01144 0.00033 0.00001 0.00000 0.00001 0.01145 d3 -0.00157 -0.00026 0.00044 0.00000 0.00044 -0.00114 d4 3.12901 -0.00015 0.00186 0.00000 0.00186 3.13088 d6 5.58261 0.00039 0.01515 0.00000 0.01515 5.59775 d7 3.56176 -0.00088 0.01388 0.00000 0.01388 3.57564 d8 1.41476 -0.00007 0.01397 0.00000 0.01397 1.42873 d10 3.31588 -0.00026 -0.00428 0.00000 -0.00428 3.31160 d11 1.28365 0.00029 -0.00324 0.00000 -0.00324 1.28040 d12 5.42517 -0.00026 -0.00276 0.00000 -0.00276 5.42241 d13 3.16870 -0.00213 -0.00299 0.00000 -0.00299 3.16571 d14 3.12539 -0.00054 -0.00087 0.00000 -0.00087 3.12452 d15 3.14110 0.00025 0.00069 0.00000 0.00069 3.14179 d16 3.15302 0.00026 -0.00019 0.00000 -0.00019 3.15283 d17 3.14768 0.00011 -0.00019 0.00000 -0.00019 3.14749 d18 4.85482 0.00024 0.00174 0.00000 0.00174 4.85656 d19 3.39019 -0.00002 -0.01136 0.00000 -0.01136 3.37882 d20 1.35053 0.00028 -0.01038 0.00000 -0.01038 1.34015 d21 5.42454 -0.00008 -0.01175 0.00000 -0.01175 5.41279 d22 2.72798 0.00013 -0.00088 0.00000 -0.00088 2.72710 d23 0.67020 0.00003 -0.00099 0.00000 -0.00099 0.66921 d24 4.81184 0.00008 -0.00054 0.00000 -0.00054 4.81131 d25 3.17890 -0.00010 -0.00670 0.00000 -0.00670 3.17220 d26 1.08516 -0.00016 -0.00733 0.00000 -0.00733 1.07783 d27 5.24450 -0.00003 -0.00834 0.00000 -0.00834 5.23616 d28 3.22029 -0.00009 -0.00087 0.00000 -0.00087 3.21942 d29 1.15645 -0.00004 -0.00186 0.00000 -0.00186 1.15459 d30 5.26798 0.00008 -0.00207 0.00000 -0.00207 5.26590 d31 3.16386 0.00014 0.00139 0.00000 0.00139 3.16525 d32 1.12209 0.00002 0.00102 0.00000 0.00102 1.12311 d33 5.28357 -0.00024 0.00152 0.00000 0.00152 5.28509 d34 3.38828 0.00017 0.00547 0.00000 0.00547 3.39376 d35 1.30937 -0.00020 0.00656 0.00000 0.00656 1.31593 d36 5.44442 -0.00003 0.00638 0.00000 0.00638 5.45081 d37 1.16180 0.00012 -0.05275 0.00000 -0.05275 1.10905 d38 5.33388 0.00081 -0.05389 0.00000 -0.05389 5.27999 d39 3.25569 -0.00081 -0.05467 0.00000 -0.05467 3.20102 d5 6.83427 0.00271 0.00371 0.00000 0.00371 6.83798 d9 2.87979 0.00440 0.00000 0.00000 0.00000 2.87979 Item Value Threshold Converged? Maximum Force 0.005275 0.002500 NO RMS Force 0.000790 0.001667 YES Maximum Displacement 0.054674 0.010000 NO RMS Displacement 0.009167 0.006667 NO Predicted change in Energy=-1.210555D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.363275( 1) 3 3 N 2 1.344633( 2) 1 121.479( 42) 4 4 C 3 1.340516( 3) 2 119.173( 43) 1 -0.678( 82) 0 5 5 C 4 1.366152( 4) 3 121.527( 44) 2 0.656( 83) 0 6 6 C 1 1.404921( 5) 2 121.424( 45) 3 -0.065( 84) 0 7 7 C 6 1.532667( 6) 1 121.959( 46) 2 179.386( 85) 0 8 8 Si 7 1.958076( 7) 6 117.647( 47) 1 391.788( 86) 0 9 9 C 8 1.895998( 8) 7 115.866( 48) 6 320.728( 87) 0 10 10 C 8 1.886423( 9) 7 107.214( 49) 6 204.869( 88) 0 11 11 C 8 1.881813( 10) 7 110.143( 50) 6 81.860( 89) 0 12 12 Si 7 1.954113( 11) 6 113.834( 51) 1 165.000( 90) 0 13 13 C 12 1.880648( 12) 7 113.381( 52) 6 189.741( 91) 0 14 14 C 12 1.891166( 13) 7 108.731( 53) 6 73.362( 92) 0 15 15 C 12 1.889354( 14) 7 110.987( 54) 6 310.681( 93) 0 16 16 C 3 1.495746( 15) 2 119.594( 55) 1 181.382( 94) 0 17 17 H 1 1.061784( 16) 2 117.873( 56) 3 179.022( 95) 0 18 18 H 2 1.069537( 17) 1 121.785( 57) 6 180.011( 96) 0 19 19 H 4 1.068630( 18) 3 117.008( 58) 2 180.644( 97) 0 20 20 H 5 1.062714( 19) 4 117.259( 59) 3 180.338( 98) 0 21 21 H 7 1.098268( 20) 6 104.717( 60) 1 278.261( 99) 0 22 22 H 9 1.088967( 21) 8 106.202( 61) 7 193.592(100) 0 23 23 H 9 1.085937( 22) 8 114.434( 62) 7 76.785(101) 0 24 24 H 9 1.088227( 23) 8 113.746( 63) 7 310.130(102) 0 25 25 H 10 1.087711( 24) 8 108.784( 64) 7 156.252(103) 0 26 26 H 10 1.088782( 25) 8 112.034( 65) 7 38.343(104) 0 27 27 H 10 1.082160( 26) 8 114.031( 66) 7 275.668(105) 0 28 28 H 11 1.088073( 27) 8 109.694( 67) 7 181.754(106) 0 29 29 H 11 1.085225( 28) 8 113.600( 68) 7 61.755(107) 0 30 30 H 11 1.088926( 29) 8 111.190( 69) 7 300.010(108) 0 31 31 H 13 1.089410( 30) 12 106.925( 70) 7 184.459(109) 0 32 32 H 13 1.084346( 31) 12 114.480( 71) 7 66.153(110) 0 33 33 H 13 1.085526( 32) 12 112.755( 72) 7 301.714(111) 0 34 34 H 14 1.088778( 33) 12 109.449( 73) 7 181.356(112) 0 35 35 H 14 1.088927( 34) 12 109.885( 74) 7 64.349(113) 0 36 36 H 14 1.085730( 35) 12 116.065( 75) 7 302.813(114) 0 37 37 H 15 1.088640( 36) 12 108.330( 76) 7 194.448(115) 0 38 38 H 15 1.085357( 37) 12 114.751( 77) 7 75.397(116) 0 39 39 H 15 1.086563( 38) 12 112.195( 78) 7 312.308(117) 0 40 40 H 16 1.079673( 39) 3 109.079( 79) 2 63.544(118) 0 41 41 H 16 1.078905( 40) 3 108.976( 80) 2 302.521(119) 0 42 42 H 16 1.077364( 41) 3 108.748( 81) 2 183.405(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.363275 3 7 0 1.146750 0.000000 2.065414 4 6 0 2.315175 -0.013847 1.408470 5 6 0 2.367180 -0.014613 0.043308 6 6 0 1.198865 0.001362 -0.732479 7 6 0 1.213219 -0.012557 -2.265016 8 14 0 -0.258656 0.882782 -3.195616 9 6 0 -1.977132 0.669129 -2.423605 10 6 0 -0.412096 0.082895 -4.897153 11 6 0 0.064301 2.734344 -3.288543 12 14 0 2.943945 0.454627 -3.042757 13 6 0 2.879210 0.718057 -4.903737 14 6 0 4.132476 -0.995340 -2.794764 15 6 0 3.626500 2.038985 -2.272311 16 6 0 1.097764 -0.031359 3.560029 17 1 0 -0.938469 -0.016021 -0.496391 18 1 0 -0.909136 -0.001208 1.926641 19 1 0 3.204715 -0.024072 2.000571 20 1 0 3.329573 -0.031580 -0.407107 21 1 0 1.070290 -1.067279 -2.535799 22 1 0 -2.691193 1.005692 -3.173733 23 1 0 -2.152907 1.279474 -1.542787 24 1 0 -2.232369 -0.365232 -2.201814 25 1 0 -1.425145 0.231828 -5.264121 26 1 0 -0.244774 -0.992299 -4.859639 27 1 0 0.258580 0.494814 -5.639841 28 1 0 -0.771936 3.228241 -3.779130 29 1 0 0.960579 2.991724 -3.843660 30 1 0 0.153635 3.168720 -2.294009 31 1 0 3.902333 0.891621 -5.235264 32 1 0 2.295003 1.576557 -5.215966 33 1 0 2.516924 -0.154126 -5.438913 34 1 0 5.108484 -0.737961 -3.202932 35 1 0 3.778273 -1.863462 -3.348538 36 1 0 4.287618 -1.314906 -1.768792 37 1 0 4.441709 2.399869 -2.897077 38 1 0 4.029922 1.920498 -1.271705 39 1 0 2.882592 2.829999 -2.233346 40 1 0 0.643402 -0.957411 3.878896 41 1 0 0.527273 0.814788 3.910187 42 1 0 2.103434 0.034077 3.940897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363275 0.000000 3 N 2.362408 1.344633 0.000000 4 C 2.709984 2.315657 1.340516 0.000000 5 C 2.367621 2.710363 2.361901 1.366152 0.000000 6 C 1.404921 2.414428 2.798379 2.414548 1.402520 7 C 2.569504 3.825774 4.330958 3.835206 2.580696 8 Si 3.325382 4.650773 5.516603 5.350341 4.265086 9 C 3.198539 4.324031 5.509780 5.794407 5.042441 10 C 4.915160 6.274524 7.135420 6.870825 5.669395 11 C 4.277299 5.396311 6.108452 5.889050 4.895022 12 Si 4.258153 5.318516 5.434152 4.519760 3.174373 13 C 5.731675 6.934039 7.217070 6.379481 5.027150 14 C 5.087118 5.946204 5.790215 4.683277 3.483210 15 C 4.740502 5.525074 5.396524 4.413823 3.341443 16 C 3.725570 2.455972 1.495746 2.472166 3.738853 17 H 1.061784 2.083107 3.303217 3.770238 3.349417 18 H 2.130369 1.069537 2.060565 3.265707 3.779069 19 H 3.777970 3.267556 2.059126 1.068630 2.128951 20 H 3.354518 3.771114 3.298344 2.079816 1.062714 21 H 2.952098 4.181792 4.723992 4.268104 3.072755 22 H 4.280949 5.370138 6.571902 6.862927 6.080914 23 H 2.941472 3.836308 5.054099 5.508753 4.962011 24 H 3.156715 4.222171 5.455372 5.817025 5.130240 25 H 5.458549 6.782858 7.771131 7.653353 6.527731 26 H 4.965950 6.306284 7.132837 6.841044 5.640662 27 H 5.667408 7.025335 7.772043 7.359824 6.083083 28 H 5.029835 6.120600 6.947056 6.852195 5.914489 29 H 4.964559 6.081554 6.625876 6.201069 5.111273 30 H 3.914954 4.841499 5.480113 5.339413 4.527299 31 H 6.590234 7.717766 7.854179 6.890438 5.571470 32 H 5.912603 7.144157 7.538072 6.812705 5.495180 33 H 5.995034 7.254544 7.629945 6.851790 5.486040 34 H 6.074535 6.891403 6.632902 5.439847 4.309995 35 H 5.381500 6.320523 6.301450 5.309505 4.112669 36 H 4.820920 5.470145 5.127881 3.959580 2.943221 37 H 5.820756 6.605963 6.422028 5.374560 4.333504 38 H 4.641748 5.183792 4.810131 3.723625 2.870301 39 H 4.615849 5.408689 5.431518 4.655346 3.679758 40 H 4.046782 2.767482 2.111566 3.128601 4.309526 41 H 4.028828 2.725556 2.109696 3.184622 4.361870 42 H 4.467243 3.327121 2.105668 2.541716 3.906806 6 7 8 9 10 6 C 0.000000 7 C 1.532667 0.000000 8 Si 2.994714 1.958076 0.000000 9 C 3.659615 3.266219 1.895998 0.000000 10 C 4.466134 3.094981 1.886423 2.985204 0.000000 11 C 3.910228 3.148504 1.881813 3.029964 3.137636 12 Si 2.930553 1.954113 3.234708 4.964510 3.852270 13 C 4.553747 3.205024 3.576454 5.453211 3.352040 14 C 3.721896 3.125470 4.792709 6.343148 5.122086 15 C 3.523691 3.167460 4.157371 5.770623 5.198686 16 C 4.293823 5.826219 6.950846 6.763841 8.591662 17 H 2.150403 2.785284 2.925031 2.293994 4.433233 18 H 3.393315 4.698351 5.238518 4.529306 6.842388 19 H 3.390228 4.707592 6.310125 6.848752 7.789182 20 H 2.155660 2.816229 4.635432 5.719998 5.845828 21 H 2.100117 1.098268 2.450346 3.509200 3.016017 22 H 4.701165 4.136065 2.435739 1.088967 3.002668 23 H 3.677573 3.677195 2.545072 1.085937 3.964088 24 H 3.750560 3.464166 2.537858 1.088227 3.283148 25 H 5.241596 4.001915 2.462347 2.926508 1.087711 26 H 4.483849 3.133322 2.507009 3.419893 1.088782 27 H 5.020940 3.543757 2.528298 3.920838 1.082160 28 H 4.855809 4.090983 2.470854 3.136718 3.357478 29 H 4.321862 3.403182 2.520740 4.005141 3.384578 30 H 3.682802 3.353219 2.491664 3.287084 4.076607 31 H 5.326948 4.107463 4.634013 6.520969 4.402573 32 H 4.876927 3.521882 3.329312 5.183807 3.108224 33 H 4.889987 3.434139 3.716370 5.474154 2.988117 34 H 4.683467 4.071731 5.606519 7.265894 5.832752 35 H 4.120034 3.343557 4.884878 6.355643 4.872957 36 H 3.513816 3.375542 5.247310 6.603958 5.816167 37 H 4.577593 4.079516 4.948142 6.664920 5.738301 38 H 3.462475 3.557694 4.813543 6.243197 6.020979 39 H 3.617834 3.296655 3.819038 5.321887 5.049496 40 H 4.742633 6.242203 7.365374 7.016720 8.900301 41 H 4.760991 6.268025 7.149457 6.812502 8.887480 42 H 4.760226 6.269610 7.565023 7.586910 9.189200 11 12 13 14 15 11 C 0.000000 12 Si 3.681014 0.000000 13 C 3.820730 1.880648 0.000000 14 C 5.541155 1.891166 2.992352 0.000000 15 C 3.769020 1.889354 3.037713 3.120272 0.000000 16 C 7.457888 6.873234 8.681619 7.107892 6.685582 17 H 4.045512 4.666758 5.876925 5.652970 5.311862 18 H 5.969000 6.304675 7.843658 6.978381 6.508884 19 H 6.741349 5.072702 6.951704 4.979894 4.763573 20 H 5.158973 2.707722 4.580881 2.697109 2.802568 21 H 4.003870 2.466534 3.473723 3.073958 4.031440 22 H 3.254868 5.663534 5.839952 7.121110 6.464789 23 H 3.174952 5.376633 6.077284 6.800608 5.874573 24 H 4.007873 5.307879 5.882359 6.423385 6.333370 25 H 3.519083 4.906430 4.346697 6.204097 6.142952 26 H 4.056074 3.944945 3.561817 4.839838 5.556052 27 H 3.252974 3.735994 2.731189 5.032106 5.006757 28 H 1.088073 4.694992 4.571283 6.546821 4.799069 29 H 1.085225 3.318440 3.158238 5.201710 3.237898 30 H 1.088926 3.963931 4.499465 5.781117 3.652062 31 H 4.681435 2.432398 1.089410 3.093481 3.189298 32 H 3.167249 2.530354 1.084346 3.981605 3.263714 33 H 4.356914 2.508883 1.085526 3.210790 4.008524 34 H 6.124379 2.476520 3.159492 1.088778 3.282341 35 H 5.910753 2.482568 3.145028 1.088927 4.050974 36 H 6.045037 2.561189 3.993048 1.085730 3.455314 37 H 4.407586 2.459366 3.049029 3.410797 1.088640 38 H 4.522845 2.542587 3.995205 3.291251 1.085357 39 H 3.010872 2.510239 3.404599 4.063326 1.086563 40 H 8.083106 7.429376 9.216327 7.530791 7.464222 41 H 7.464633 7.369765 9.122841 7.824986 7.023328 42 H 7.982124 7.046612 8.904898 7.109560 6.703979 16 17 18 19 20 16 C 0.000000 17 H 4.538834 0.000000 18 H 2.587762 2.423254 0.000000 19 H 2.621298 4.837443 4.114578 0.000000 20 H 4.551828 4.269004 4.838796 2.410925 0.000000 21 H 6.183284 3.049499 4.996800 5.120811 3.272364 22 H 7.795847 3.359182 5.495762 7.911736 6.706697 23 H 6.190628 2.061096 3.901801 6.554291 5.750324 24 H 6.663339 2.169008 4.350586 6.880284 5.853845 25 H 9.181501 4.798910 7.213018 8.618401 6.802008 26 H 8.580012 4.524629 6.890372 7.739439 5.789990 27 H 9.253037 5.305560 7.672109 8.205173 6.090123 28 H 8.245242 4.618370 6.557742 7.732802 6.230517 29 H 7.998279 4.884376 6.763863 6.948828 5.153872 30 H 6.738074 3.816635 5.384404 6.160067 4.887627 31 H 9.277644 6.834771 8.674114 7.326833 4.948885 32 H 9.002048 5.938522 7.985780 7.447684 5.175091 33 H 9.110984 6.032192 8.124817 7.472342 5.098479 34 H 7.894479 6.664248 7.941478 5.586628 3.388235 35 H 7.633480 5.813384 7.298444 5.685533 3.494158 36 H 6.341844 5.533361 6.510627 4.128805 2.102133 37 H 7.667271 6.367585 7.593745 5.602910 3.653593 38 H 5.979377 5.388518 6.190045 3.894883 2.246915 39 H 6.703445 5.071228 6.300669 5.116204 3.423970 40 H 1.079673 4.746754 2.671329 3.310521 5.142227 41 H 1.078905 4.717687 2.581390 3.393967 5.216152 42 H 1.077364 5.380075 3.624092 2.231830 4.518060 21 22 23 24 25 21 H 0.000000 22 H 4.341996 0.000000 23 H 4.108811 1.739165 0.000000 24 H 3.392930 1.742004 1.773609 0.000000 25 H 3.919007 2.563487 3.933895 3.222703 0.000000 26 H 2.671188 3.580393 4.450105 3.377540 1.747961 27 H 3.568485 3.878639 4.818383 4.331805 1.745066 28 H 4.836441 2.998296 3.272003 4.187342 3.407400 29 H 4.265916 4.210530 4.233156 4.915254 3.914897 30 H 4.340784 3.680442 3.074690 4.265012 4.465361 31 H 4.375484 6.909233 7.102869 6.958165 5.368257 32 H 3.958925 5.418372 5.776194 5.775184 3.956023 33 H 3.369669 5.796611 6.248386 5.751448 3.964773 34 H 4.106157 7.992256 7.717120 7.418173 6.919343 35 H 2.937281 7.079307 6.951092 6.299800 5.927500 36 H 3.316747 7.487512 6.947104 6.603000 6.873527 37 H 4.849546 7.273140 6.824833 7.257581 6.687547 38 H 4.391375 7.044713 6.221879 6.730970 6.967694 39 H 4.308676 5.939655 5.313873 6.031030 5.873048 40 H 6.429823 8.044432 6.497512 6.752465 9.449230 41 H 6.737045 7.783116 6.093786 6.809158 9.397856 42 H 6.650411 8.634260 7.052535 7.529378 9.860139 26 27 28 29 30 26 H 0.000000 27 H 1.753165 0.000000 28 H 4.388434 3.463500 0.000000 29 H 4.284569 3.154937 1.749775 0.000000 30 H 4.904617 4.284318 1.750945 1.756105 0.000000 31 H 4.570421 3.687557 5.424842 3.873101 5.280994 32 H 3.629939 2.344538 3.768113 2.380465 3.957054 33 H 2.943649 2.358307 5.001188 3.855309 5.149452 34 H 5.609522 5.565954 7.116326 5.614820 6.374859 35 H 4.384890 4.816615 6.842167 5.635368 6.290698 36 H 5.495451 5.873096 7.090890 5.824202 6.121157 37 H 6.109139 5.352622 5.352224 3.655759 4.397999 38 H 6.295291 5.944428 5.572720 4.145280 4.198662 39 H 5.593549 4.893132 3.987934 2.512648 2.750566 40 H 8.783625 9.636567 8.841280 8.679525 7.441075 41 H 8.987294 9.559164 8.163228 8.065293 6.646251 42 H 9.166076 9.767615 8.835680 8.405541 7.245809 31 32 33 34 35 31 H 0.000000 32 H 1.747288 0.000000 33 H 1.747689 1.759038 0.000000 34 H 2.870665 4.162328 3.472270 0.000000 35 H 3.341498 4.185822 2.980353 1.748547 0.000000 36 H 4.127182 4.920780 4.237045 1.750270 1.748125 37 H 2.834230 3.265492 4.085170 3.222439 4.338197 38 H 4.096910 4.322666 4.894778 3.458372 4.323762 39 H 3.716005 3.288221 4.394811 4.315673 4.906574 40 H 9.854312 9.584639 9.538182 8.374808 7.929952 41 H 9.748651 9.326941 9.607453 8.602033 8.392324 42 H 9.390067 9.287846 9.390805 7.788495 7.716320 36 37 38 39 40 36 H 0.000000 37 H 3.885399 0.000000 38 H 3.283495 1.743903 0.000000 39 H 4.401153 1.748255 1.751660 0.000000 40 H 6.730861 8.462404 6.802909 7.531133 0.000000 41 H 7.136286 8.010875 6.351625 6.881250 1.776275 42 H 6.260269 7.604103 5.868659 6.822430 1.765951 41 42 41 H 0.000000 42 H 1.759186 0.000000 Interatomic angles: C1-C2-N3=121.4786 C2-N3-C4=119.1729 N3-C4-C5=121.5269 C2-C1-C6=121.424 C1-C6-C7=121.9585 C6-C7-Si8=117.6474 C7-Si8-C9=115.8661 C7-Si8-C10=107.2138 C9-Si8-C10=104.2271 C7-Si8-C11=110.1432 C9-Si8-C11=106.6506 C10-Si8-C11=112.7446 C6-C7-Si12=113.8342 Si8-C7-Si12=111.5485 C7-Si12-C13=113.3809 C7-Si12-C14=108.7312 C13-Si12-C14=104.9982 C7-Si12-C15=110.9866 C13-Si12-C15=107.367 C14-Si12-C15=111.249 C2-N3-C16=119.5942 C4-N3-C16=121.2 C2-C1-H17=117.8726 C6-C1-H17=120.6971 C1-C2-H18=121.7853 N3-C2-H18=116.7361 N3-C4-H19=117.0079 C5-C4-H19=121.4652 C4-C5-H20=117.2587 C6-C7-H21=104.7165 Si8-C7-H21=102.9512 Si12-C7-H21=104.2842 Si8-C9-H22=106.2016 Si8-C9-H23=114.4339 H22-C9-H23=106.1935 Si8-C9-H24=113.7457 H22-C9-H24=106.282 H23-C9-H24=109.3263 Si8-C10-H25=108.7844 Si8-C10-H26=112.0338 H25-C10-H26=106.856 Si8-C10-H27=114.0307 H25-C10-H27=107.0709 H26-C10-H27=107.716 Si8-C11-H28=109.6935 Si8-C11-H29=113.6003 H28-C11-H29=107.2444 Si8-C11-H30=111.1904 H28-C11-H30=107.0841 H29-C11-H30=107.7473 Si12-C13-H31=106.9253 Si12-C13-H32=114.48 H31-C13-H32=106.9909 Si12-C13-H33=112.7554 H31-C13-H33=106.9424 H32-C13-H33=108.3218 Si12-C14-H34=109.4491 Si12-C14-H35=109.8846 H34-C14-H35=106.8219 Si12-C14-H36=116.0646 H34-C14-H36=107.2018 H35-C14-H36=107.001 Si12-C15-H37=108.3299 Si12-C15-H38=114.751 H37-C15-H38=106.6745 Si12-C15-H39=112.1952 H37-C15-H39=106.9737 H38-C15-H39=107.5113 N3-C16-H40=109.0795 N3-C16-H41=108.9764 H40-C16-H41=110.7506 N3-C16-H42=108.748 H40-C16-H42=109.9083 H41-C16-H42=109.3424 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.719371 1.201879 -0.377057 2 6 0 -3.069752 1.181511 -0.191118 3 7 0 -3.731065 0.031446 0.028095 4 6 0 -3.047355 -1.121383 0.050638 5 6 0 -1.693657 -1.152751 -0.130714 6 6 0 -0.957897 0.021612 -0.346561 7 6 0 0.558710 0.028704 -0.567747 8 14 0 1.556541 1.604383 0.028599 9 6 0 0.711987 3.276920 -0.261502 10 6 0 3.130284 1.693740 -1.007712 11 6 0 1.906195 1.489799 1.874089 12 14 0 1.443260 -1.627855 -0.027434 13 6 0 3.319992 -1.506560 -0.028801 14 6 0 1.038853 -2.973161 -1.293577 15 6 0 0.912641 -2.142264 1.711382 16 6 0 -5.217204 0.054324 0.195791 17 1 0 -1.257798 2.140118 -0.561564 18 1 0 -3.655055 2.076406 -0.213339 19 1 0 -3.608707 -2.015335 0.217084 20 1 0 -1.221084 -2.104270 -0.105254 21 1 0 0.681414 0.058028 -1.658745 22 1 0 1.478809 4.034976 -0.109238 23 1 0 -0.083997 3.505998 0.440773 24 1 0 0.346154 3.412744 -1.277355 25 1 0 3.483527 2.722418 -1.020151 26 1 0 2.954113 1.407883 -2.043423 27 1 0 3.941110 1.083956 -0.631157 28 1 0 2.433360 2.382806 2.203540 29 1 0 2.517253 0.635916 2.148325 30 1 0 0.981906 1.434250 2.447120 31 1 0 3.702130 -2.499113 0.207044 32 1 0 3.726830 -0.826310 0.711164 33 1 0 3.722495 -1.235093 -0.999710 34 1 0 1.506727 -3.908472 -0.990716 35 1 0 1.460563 -2.709000 -2.262153 36 1 0 -0.015590 -3.178036 -1.451648 37 1 0 1.604134 -2.903088 2.069321 38 1 0 -0.082344 -2.571228 1.774600 39 1 0 0.957808 -1.316031 2.415597 40 1 0 -5.670626 0.398566 -0.721596 41 1 0 -5.467734 0.709680 1.015412 42 1 0 -5.555725 -0.943499 0.420439 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5638471 0.3017827 0.2264900 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1419.4372829140 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65602411 A.U. after 11 cycles Convg = 0.5850D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000094146 -0.002795058 0.000231934 2 6 0.000089743 0.000321118 -0.000038243 3 7 -0.000395600 -0.002185345 -0.000023535 4 6 0.000006068 0.000385075 0.000092728 5 6 0.000226695 0.000282115 0.000023040 6 6 -0.000459418 0.003846806 0.000163297 7 6 -0.000483838 0.001401348 -0.000087431 8 14 0.000464493 -0.000543600 -0.000685023 9 6 -0.000188261 0.000204626 -0.000341804 10 6 -0.000076408 0.000102169 0.000107818 11 6 -0.000107726 0.000022685 0.000140063 12 14 0.000496690 -0.001672835 0.000276545 13 6 -0.000242010 -0.000136055 0.000003796 14 6 0.000181699 -0.000045129 -0.000075579 15 6 0.000111595 -0.000143162 -0.000016650 16 6 0.000399380 0.001357215 -0.000045628 17 1 0.000452024 -0.000233361 0.000505426 18 1 0.000012676 -0.000136855 0.000034194 19 1 0.000018353 -0.000164603 0.000089950 20 1 -0.000029222 -0.000039384 -0.000043881 21 1 -0.000173883 -0.000074861 0.000199498 22 1 -0.000012858 0.000024482 0.000009270 23 1 -0.000053559 0.000075493 0.000048495 24 1 -0.000013766 0.000093683 -0.000026148 25 1 -0.000036699 0.000065393 -0.000077609 26 1 -0.000035498 0.000086112 0.000037836 27 1 0.000267970 0.000123522 -0.000085866 28 1 -0.000011807 -0.000008198 -0.000062586 29 1 -0.000077379 -0.000008647 0.000133998 30 1 0.000002129 0.000093356 -0.000169082 31 1 -0.000049758 0.000042767 -0.000042111 32 1 0.000041504 -0.000133341 -0.000011423 33 1 -0.000091449 -0.000027539 -0.000079865 34 1 -0.000023386 0.000013033 0.000093196 35 1 -0.000032166 0.000011110 -0.000026142 36 1 0.000184568 0.000037000 -0.000196290 37 1 -0.000038054 0.000081735 -0.000056072 38 1 -0.000105052 -0.000072900 0.000125719 39 1 -0.000056401 -0.000042090 -0.000046875 40 1 0.000168251 0.000299345 -0.000186749 41 1 -0.000514123 -0.000100808 -0.000000301 42 1 0.000278631 -0.000406418 0.000108089 ------------------------------------------------------------------- Cartesian Forces: Max 0.003846806 RMS 0.000554006 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000010( 1) 3 N 2 0.000142( 2) 1 0.000463( 42) 4 C 3 0.000109( 3) 2 0.001165( 43) 1 0.001517( 82) 0 5 C 4 0.000028( 4) 3 0.000396( 44) 2 0.000546( 83) 0 6 C 1 -0.000135( 5) 2 -0.000753( 45) 3 -0.000035( 84) 0 7 C 6 0.000913( 6) 1 0.003195( 46) 2 -0.000152( 85) 0 8 Si 7 0.000522( 7) 6 0.004779( 47) 1 0.001969( 86) 0 9 C 8 0.000072( 8) 7 0.002076( 48) 6 0.000383( 87) 0 10 C 8 -0.000154( 9) 7 0.000348( 49) 6 -0.001263( 88) 0 11 C 8 0.000062( 10) 7 0.000750( 50) 6 -0.000351( 89) 0 12 Si 7 -0.000144( 11) 6 0.002227( 51) 1 0.005634( 90) 0 13 C 12 0.000104( 12) 7 -0.001481( 52) 6 -0.000620( 91) 0 14 C 12 0.000156( 13) 7 0.001409( 53) 6 0.000448( 92) 0 15 C 12 -0.000177( 14) 7 -0.000550( 54) 6 0.000145( 93) 0 16 C 3 -0.000159( 15) 2 0.000558( 55) 1 -0.002281( 94) 0 17 H 1 -0.000632( 16) 2 -0.000476( 56) 3 -0.000428( 95) 0 18 H 2 0.000007( 17) 1 0.000072( 57) 6 0.000235( 96) 0 19 H 4 0.000067( 18) 3 -0.000128( 58) 2 0.000296( 97) 0 20 H 5 -0.000007( 19) 4 0.000104( 59) 3 0.000071( 98) 0 21 H 7 0.000045( 20) 6 -0.000455( 60) 1 0.000321( 99) 0 22 H 9 0.000010( 21) 8 0.000021( 61) 7 -0.000050( 100) 0 23 H 9 0.000090( 22) 8 0.000050( 62) 7 0.000086( 101) 0 24 H 9 -0.000091( 23) 8 0.000063( 63) 7 -0.000038( 102) 0 25 H 10 0.000069( 24) 8 0.000050( 64) 7 0.000154( 103) 0 26 H 10 -0.000089( 25) 8 -0.000076( 65) 7 0.000053( 104) 0 27 H 10 0.000272( 26) 8 -0.000241( 66) 7 0.000152( 105) 0 28 H 11 0.000034( 27) 8 -0.000040( 67) 7 -0.000099( 106) 0 29 H 11 -0.000135( 28) 8 0.000057( 68) 7 -0.000135( 107) 0 30 H 11 -0.000117( 29) 8 0.000315( 69) 7 -0.000023( 108) 0 31 H 13 -0.000027( 30) 12 0.000123( 70) 7 -0.000083( 109) 0 32 H 13 -0.000125( 31) 12 0.000096( 71) 7 -0.000081( 110) 0 33 H 13 0.000092( 32) 12 0.000095( 72) 7 0.000132( 111) 0 34 H 14 -0.000053( 33) 12 0.000011( 73) 7 0.000157( 112) 0 35 H 14 0.000015( 34) 12 -0.000081( 74) 7 0.000014( 113) 0 36 H 14 -0.000170( 35) 12 0.000312( 75) 7 -0.000273( 114) 0 37 H 15 0.000031( 36) 12 0.000048( 76) 7 0.000193( 115) 0 38 H 15 0.000085( 37) 12 -0.000188( 77) 7 -0.000240( 116) 0 39 H 15 0.000006( 38) 12 -0.000171( 78) 7 -0.000024( 117) 0 40 H 16 -0.000383( 39) 3 -0.000158( 79) 2 0.000034( 118) 0 41 H 16 0.000193( 40) 3 -0.000095( 80) 2 0.000935( 119) 0 42 H 16 0.000274( 41) 3 0.000042( 81) 2 -0.000816( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.005634401 RMS 0.000919021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 20 out of a maximum of 130 on scan point 7 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 14 17 19 20 Eigenvalues --- -0.00041 0.00104 0.00220 0.00246 0.00404 Eigenvalues --- 0.00466 0.00742 0.02081 0.03559 0.03919 Eigenvalues --- 0.04184 0.06638 0.07561 0.07649 0.07771 Eigenvalues --- 0.07850 0.07990 0.08082 0.08108 0.08260 Eigenvalues --- 0.08412 0.08592 0.08723 0.09173 0.09530 Eigenvalues --- 0.09697 0.10718 0.12920 0.13295 0.15748 Eigenvalues --- 0.16791 0.17561 0.17813 0.18322 0.18492 Eigenvalues --- 0.18668 0.19303 0.19610 0.19865 0.20111 Eigenvalues --- 0.20484 0.20591 0.21262 0.21778 0.22206 Eigenvalues --- 0.23051 0.24294 0.26011 0.26786 0.28276 Eigenvalues --- 0.29929 0.30111 0.30201 0.30615 0.31108 Eigenvalues --- 0.31417 0.31467 0.31726 0.32270 0.32448 Eigenvalues --- 0.32573 0.32811 0.33122 0.33568 0.33716 Eigenvalues --- 0.33763 0.34104 0.34237 0.34439 0.35111 Eigenvalues --- 0.35135 0.35598 0.36217 0.36405 0.37607 Eigenvalues --- 0.37664 0.38323 0.38333 0.38354 0.38404 Eigenvalues --- 0.38437 0.38495 0.38519 0.38539 0.38575 Eigenvalues --- 0.38617 0.38754 0.38947 0.39173 0.39289 Eigenvalues --- 0.39409 0.39514 0.39792 0.39955 0.40438 Eigenvalues --- 0.40719 0.41009 0.41181 0.41254 0.41319 Eigenvalues --- 0.41621 0.43880 0.44663 0.45837 0.47268 Eigenvalues --- 0.48371 0.49076 0.49659 0.51843 0.56234 Eigenvalues --- 0.57990 0.60136 0.61835 0.75841 0.83765 Eigenvalues --- 0.92211 2.11741 3.46837 24.160071000.00000 RFO step: Lambda=-6.53421840D-04. Quartic linear search produced a step of 0.11010. Maximum step size ( 0.100) exceeded in Quadratic search. -- Step size scaled by 0.072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57622 0.00001 -0.00006 -0.00010 -0.00016 2.57606 r2 2.54099 0.00014 0.00008 0.00016 0.00024 2.54122 r3 2.53321 0.00011 -0.00008 -0.00024 -0.00032 2.53289 r4 2.58165 0.00003 0.00006 0.00010 0.00016 2.58181 r5 2.65492 -0.00014 0.00008 -0.00003 0.00005 2.65497 r6 2.89632 0.00091 -0.00004 -0.00019 -0.00023 2.89609 r7 3.70023 0.00052 0.00007 0.00128 0.00135 3.70158 r8 3.58292 0.00007 -0.00007 -0.00085 -0.00092 3.58200 r9 3.56482 -0.00015 0.00002 -0.00027 -0.00025 3.56458 r10 3.55611 0.00006 0.00003 0.00029 0.00033 3.55644 r11 3.69274 -0.00014 -0.00003 -0.00043 -0.00047 3.69227 r12 3.55391 0.00010 0.00001 0.00015 0.00016 3.55407 r13 3.57379 0.00016 0.00002 -0.00007 -0.00005 3.57373 r14 3.57036 -0.00018 0.00001 -0.00018 -0.00017 3.57019 r15 2.82655 -0.00016 0.00000 -0.00007 -0.00007 2.82648 r16 2.00648 -0.00063 0.00000 -0.00040 -0.00041 2.00607 r17 2.02113 0.00001 0.00002 0.00004 0.00006 2.02119 r18 2.01942 0.00007 -0.00002 -0.00001 -0.00003 2.01939 r19 2.00824 -0.00001 0.00000 0.00003 0.00003 2.00826 r20 2.07543 0.00005 -0.00004 -0.00012 -0.00015 2.07527 r21 2.05785 0.00001 0.00002 0.00008 0.00010 2.05795 r22 2.05212 0.00009 0.00001 -0.00009 -0.00009 2.05204 r23 2.05645 -0.00009 -0.00001 0.00002 0.00001 2.05646 r24 2.05548 0.00007 0.00000 -0.00001 -0.00001 2.05547 r25 2.05750 -0.00009 0.00000 -0.00013 -0.00012 2.05738 r26 2.04499 0.00027 0.00001 0.00029 0.00030 2.04529 r27 2.05616 0.00003 0.00001 0.00007 0.00007 2.05623 r28 2.05078 -0.00013 -0.00004 -0.00008 -0.00011 2.05067 r29 2.05777 -0.00012 0.00000 -0.00007 -0.00007 2.05770 r30 2.05869 -0.00003 0.00000 -0.00007 -0.00007 2.05862 r31 2.04912 -0.00012 -0.00003 0.00029 0.00027 2.04938 r32 2.05135 0.00009 0.00002 -0.00012 -0.00010 2.05124 r33 2.05749 -0.00005 0.00000 0.00003 0.00003 2.05753 r34 2.05777 0.00001 0.00000 0.00008 0.00007 2.05785 r35 2.05173 -0.00017 0.00001 -0.00015 -0.00014 2.05160 r36 2.05723 0.00003 0.00000 -0.00007 -0.00007 2.05716 r37 2.05103 0.00008 0.00001 0.00026 0.00027 2.05129 r38 2.05331 0.00001 -0.00001 -0.00023 -0.00024 2.05307 r39 2.04029 -0.00038 -0.00001 -0.00016 -0.00017 2.04012 r40 2.03883 0.00019 0.00003 0.00016 0.00018 2.03902 r41 2.03592 0.00027 -0.00002 0.00005 0.00003 2.03596 a1 2.12020 0.00046 0.00000 -0.00004 -0.00004 2.12017 a2 2.07996 0.00116 0.00000 0.00016 0.00015 2.08011 a3 2.12104 0.00040 0.00000 -0.00012 -0.00012 2.12092 a4 2.11925 -0.00075 -0.00001 -0.00003 -0.00004 2.11921 a5 2.12858 0.00320 -0.00005 0.00130 0.00125 2.12982 a6 2.05334 0.00478 0.00012 0.00450 0.00462 2.05795 a7 2.02225 0.00208 0.00035 0.00516 0.00551 2.02775 a8 1.87123 0.00035 -0.00026 0.00015 -0.00011 1.87112 a9 1.92236 0.00075 0.00011 -0.00036 -0.00025 1.92211 a10 1.98678 0.00223 0.00009 0.00055 0.00064 1.98743 a11 1.97887 -0.00148 -0.00007 -0.00343 -0.00351 1.97536 a12 1.89772 0.00141 -0.00003 0.00011 0.00008 1.89780 a13 1.93708 -0.00055 0.00003 0.00100 0.00103 1.93812 a14 2.08731 0.00056 -0.00028 -0.00054 -0.00082 2.08649 a15 2.05726 -0.00048 0.00003 0.00027 0.00030 2.05756 a16 2.12555 0.00007 0.00005 0.00032 0.00037 2.12592 a17 2.04217 -0.00013 0.00005 0.00007 0.00011 2.04229 a18 2.04655 0.00010 -0.00002 0.00016 0.00013 2.04668 a19 1.82765 -0.00045 0.00015 0.00042 0.00057 1.82822 a20 1.85357 0.00002 -0.00014 -0.00065 -0.00079 1.85278 a21 1.99725 0.00005 -0.00013 -0.00041 -0.00053 1.99671 a22 1.98524 0.00006 0.00015 0.00062 0.00076 1.98600 a23 1.89865 0.00005 0.00005 0.00014 0.00019 1.89883 a24 1.95536 -0.00008 -0.00005 0.00153 0.00149 1.95684 a25 1.99021 -0.00024 0.00001 -0.00196 -0.00195 1.98827 a26 1.91451 -0.00004 -0.00011 -0.00132 -0.00143 1.91308 a27 1.98270 0.00006 0.00023 0.00055 0.00077 1.98347 a28 1.94064 0.00032 -0.00008 0.00084 0.00076 1.94140 a29 1.86620 0.00012 -0.00002 0.00104 0.00102 1.86722 a30 1.99805 0.00010 0.00019 -0.00068 -0.00050 1.99756 a31 1.96795 0.00010 -0.00015 -0.00022 -0.00036 1.96759 a32 1.91025 0.00001 0.00006 0.00059 0.00065 1.91089 a33 1.91785 -0.00008 0.00001 -0.00165 -0.00164 1.91621 a34 2.02571 0.00031 -0.00007 0.00119 0.00112 2.02683 a35 1.89071 0.00005 0.00002 0.00032 0.00034 1.89105 a36 2.00278 -0.00019 -0.00013 -0.00267 -0.00280 1.99998 a37 1.95818 -0.00017 0.00012 0.00196 0.00208 1.96025 a38 1.90380 -0.00016 -0.00001 -0.00035 -0.00037 1.90343 a39 1.90200 -0.00009 0.00004 0.00022 0.00026 1.90226 a40 1.89801 0.00004 -0.00003 0.00005 0.00002 1.89803 d1 -0.01183 0.00152 -0.00003 -0.00068 -0.00071 -0.01254 d2 0.01145 0.00055 0.00000 -0.00052 -0.00051 0.01093 d3 -0.00114 -0.00004 0.00005 0.00201 0.00206 0.00092 d4 3.13088 -0.00015 0.00021 0.00383 0.00403 3.13491 d6 5.59775 0.00038 0.00167 0.01253 0.01420 5.61195 d7 3.57564 -0.00126 0.00153 0.00786 0.00939 3.58503 d8 1.42873 -0.00035 0.00154 0.00961 0.01115 1.43988 d10 3.31160 -0.00062 -0.00047 -0.00402 -0.00449 3.30712 d11 1.28040 0.00045 -0.00036 0.00018 -0.00018 1.28023 d12 5.42241 0.00014 -0.00030 -0.00006 -0.00036 5.42205 d13 3.16571 -0.00228 -0.00033 -0.00642 -0.00675 3.15896 d14 3.12452 -0.00043 -0.00010 -0.00215 -0.00225 3.12227 d15 3.14179 0.00024 0.00008 0.00164 0.00171 3.14350 d16 3.15283 0.00030 -0.00002 -0.00065 -0.00067 3.15217 d17 3.14749 0.00007 -0.00002 -0.00018 -0.00020 3.14729 d18 4.85656 0.00032 0.00019 -0.00167 -0.00148 4.85508 d19 3.37882 -0.00005 -0.00125 -0.02971 -0.03096 3.34786 d20 1.34015 0.00009 -0.00114 -0.02865 -0.02979 1.31036 d21 5.41279 -0.00004 -0.00129 -0.02936 -0.03065 5.38214 d22 2.72710 0.00015 -0.00010 -0.00226 -0.00236 2.72475 d23 0.66921 0.00005 -0.00011 -0.00366 -0.00377 0.66544 d24 4.81131 0.00015 -0.00006 -0.00340 -0.00346 4.80784 d25 3.17220 -0.00010 -0.00074 0.00576 0.00502 3.17723 d26 1.07783 -0.00013 -0.00081 0.00662 0.00581 1.08364 d27 5.23616 -0.00002 -0.00092 0.00535 0.00444 5.24060 d28 3.21942 -0.00008 -0.00010 0.01804 0.01794 3.23736 d29 1.15459 -0.00008 -0.00020 0.01765 0.01745 1.17204 d30 5.26590 0.00013 -0.00023 0.01851 0.01828 5.28418 d31 3.16525 0.00016 0.00015 0.01702 0.01717 3.18243 d32 1.12311 0.00001 0.00011 0.01771 0.01783 1.14094 d33 5.28509 -0.00027 0.00017 0.01866 0.01883 5.30391 d34 3.39376 0.00019 0.00060 0.03567 0.03627 3.43003 d35 1.31593 -0.00024 0.00072 0.03725 0.03797 1.35390 d36 5.45081 -0.00002 0.00070 0.03720 0.03790 5.48871 d37 1.10905 0.00003 -0.00581 -0.01708 -0.02288 1.08617 d38 5.27999 0.00094 -0.00593 -0.01682 -0.02276 5.25723 d39 3.20102 -0.00082 -0.00602 -0.01824 -0.02426 3.17676 d5 6.83798 0.00197 0.00041 0.00305 0.00346 6.84144 d9 2.87979 0.00563 0.00000 0.00000 0.00000 2.87979 Item Value Threshold Converged? Maximum Force 0.004779 0.002500 NO RMS Force 0.000765 0.001667 YES Maximum Displacement 0.037968 0.010000 NO RMS Displacement 0.009692 0.006667 NO Predicted change in Energy=-4.999803D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.363190( 1) 3 3 N 2 1.344757( 2) 1 121.477( 42) 4 4 C 3 1.340347( 3) 2 119.182( 43) 1 -0.719( 82) 0 5 5 C 4 1.366237( 4) 3 121.520( 44) 2 0.626( 83) 0 6 6 C 1 1.404948( 5) 2 121.422( 45) 3 0.053( 84) 0 7 7 C 6 1.532546( 6) 1 122.030( 46) 2 179.617( 85) 0 8 8 Si 7 1.958791( 7) 6 117.912( 47) 1 391.986( 86) 0 9 9 C 8 1.895513( 8) 7 116.182( 48) 6 321.541( 87) 0 10 10 C 8 1.886292( 9) 7 107.207( 49) 6 205.407( 88) 0 11 11 C 8 1.881985( 10) 7 110.129( 50) 6 82.499( 89) 0 12 12 Si 7 1.953866( 11) 6 113.871( 51) 1 165.000( 90) 0 13 13 C 12 1.880732( 12) 7 113.180( 52) 6 189.484( 91) 0 14 14 C 12 1.891138( 13) 7 108.736( 53) 6 73.352( 92) 0 15 15 C 12 1.889264( 14) 7 111.046( 54) 6 310.661( 93) 0 16 16 C 3 1.495709( 15) 2 119.547( 55) 1 180.995( 94) 0 17 17 H 1 1.061569( 16) 2 117.890( 56) 3 178.893( 95) 0 18 18 H 2 1.069568( 17) 1 121.806( 57) 6 180.109( 96) 0 19 19 H 4 1.068616( 18) 3 117.014( 58) 2 180.606( 97) 0 20 20 H 5 1.062728( 19) 4 117.266( 59) 3 180.326( 98) 0 21 21 H 7 1.098186( 20) 6 104.749( 60) 1 278.176( 99) 0 22 22 H 9 1.089018( 21) 8 106.156( 61) 7 191.818(100) 0 23 23 H 9 1.085891( 22) 8 114.403( 62) 7 75.078(101) 0 24 24 H 9 1.088233( 23) 8 113.789( 63) 7 308.374(102) 0 25 25 H 10 1.087708( 24) 8 108.795( 64) 7 156.117(103) 0 26 26 H 10 1.088717( 25) 8 112.119( 65) 7 38.127(104) 0 27 27 H 10 1.082319( 26) 8 113.919( 66) 7 275.469(105) 0 28 28 H 11 1.088111( 27) 8 109.611( 67) 7 182.042(106) 0 29 29 H 11 1.085166( 28) 8 113.645( 68) 7 62.088(107) 0 30 30 H 11 1.088887( 29) 8 111.234( 69) 7 300.264(108) 0 31 31 H 13 1.089375( 30) 12 106.984( 70) 7 185.487(109) 0 32 32 H 13 1.084488( 31) 12 114.452( 71) 7 67.153(110) 0 33 33 H 13 1.085472( 32) 12 112.735( 72) 7 302.761(111) 0 34 34 H 14 1.088796( 33) 12 109.486( 73) 7 182.340(112) 0 35 35 H 14 1.088966( 34) 12 109.791( 74) 7 65.371(113) 0 36 36 H 14 1.085657( 35) 12 116.129( 75) 7 303.892(114) 0 37 37 H 15 1.088602( 36) 12 108.349( 76) 7 196.526(115) 0 38 38 H 15 1.085498( 37) 12 114.590( 77) 7 77.573(116) 0 39 39 H 15 1.086439( 38) 12 112.314( 78) 7 314.480(117) 0 40 40 H 16 1.079585( 39) 3 109.059( 79) 2 62.233(118) 0 41 41 H 16 1.079002( 40) 3 108.991( 80) 2 301.217(119) 0 42 42 H 16 1.077382( 41) 3 108.749( 81) 2 182.015(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.363190 3 7 0 1.146882 0.000000 2.065354 4 6 0 2.315231 -0.014679 1.408640 5 6 0 2.367229 -0.016893 0.043394 6 6 0 1.198918 -0.001103 -0.732443 7 6 0 1.215195 -0.009800 -2.264879 8 14 0 -0.245458 0.898011 -3.202553 9 6 0 -1.969369 0.722396 -2.434269 10 6 0 -0.406878 0.089808 -4.899270 11 6 0 0.101841 2.744625 -3.308698 12 14 0 2.948152 0.452672 -3.039844 13 6 0 2.880803 0.713659 -4.901162 14 6 0 4.130662 -1.002810 -2.795618 15 6 0 3.638022 2.031785 -2.265376 16 6 0 1.096627 -0.022595 3.560048 17 1 0 -0.938093 -0.018126 -0.496570 18 1 0 -0.908954 -0.000897 1.926906 19 1 0 3.204761 -0.024237 2.000744 20 1 0 3.329573 -0.034259 -0.407141 21 1 0 1.069841 -1.062970 -2.540048 22 1 0 -2.672164 1.093623 -3.178735 23 1 0 -2.126876 1.323111 -1.543487 24 1 0 -2.256180 -0.307332 -2.230182 25 1 0 -1.418365 0.246533 -5.267295 26 1 0 -0.249089 -0.986596 -4.857291 27 1 0 0.267951 0.492840 -5.643303 28 1 0 -0.730829 3.245277 -3.798590 29 1 0 0.998186 2.987327 -3.870166 30 1 0 0.201334 3.184802 -2.317728 31 1 0 3.905345 0.866559 -5.238318 32 1 0 2.311665 1.582797 -5.212281 33 1 0 2.498897 -0.152326 -5.432639 34 1 0 5.112934 -0.742248 -3.186421 35 1 0 3.781676 -1.861364 -3.367406 36 1 0 4.270537 -1.338758 -1.772766 37 1 0 4.430392 2.410977 -2.908351 38 1 0 4.073558 1.898683 -1.280035 39 1 0 2.889068 2.815114 -2.189131 40 1 0 0.617868 -0.934760 3.882922 41 1 0 0.548448 0.839985 3.906028 42 1 0 2.103628 0.016769 3.941037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363190 0.000000 3 N 2.362419 1.344757 0.000000 4 C 2.710125 2.315724 1.340347 0.000000 5 C 2.367687 2.710336 2.361748 1.366237 0.000000 6 C 1.404948 2.414350 2.798281 2.414659 1.402542 7 C 2.570305 3.826183 4.330782 3.834689 2.579798 8 Si 3.335119 4.659687 5.522308 5.352872 4.266071 9 C 3.213400 4.338314 5.520823 5.802502 5.048906 10 C 4.916957 6.276307 7.136402 6.870992 5.668950 11 C 4.300096 5.419398 6.124174 5.896281 4.898417 12 Si 4.258775 5.318198 5.432544 4.517524 3.172432 13 C 5.729723 6.931843 7.214440 6.376829 5.024550 14 C 5.087581 5.946737 5.791168 4.684867 3.484497 15 C 4.742919 5.525382 5.393436 4.408649 3.338026 16 C 3.725190 2.455460 1.495709 2.472572 3.739159 17 H 1.061569 2.083039 3.303165 3.770140 3.349137 18 H 2.130532 1.069568 2.060493 3.265603 3.779054 19 H 3.778102 3.267653 2.059036 1.068616 2.129021 20 H 3.354549 3.771115 3.298264 2.079984 1.062728 21 H 2.954033 4.184463 4.727110 4.271071 3.074356 22 H 4.294278 5.381966 6.578875 6.866327 6.083654 23 H 2.942206 3.837055 5.048945 5.498823 4.950837 24 H 3.187242 4.254071 5.488799 5.850168 5.160370 25 H 5.460488 6.784973 7.772323 7.653501 6.527138 26 H 4.962730 6.303158 7.130576 6.839755 5.639341 27 H 5.671116 7.028914 7.774239 7.360627 6.083200 28 H 5.049279 6.140839 6.960134 6.857189 5.916128 29 H 4.989858 6.108070 6.646551 6.213891 5.120115 30 H 3.944029 4.871618 5.499858 5.347061 4.529553 31 H 6.591101 7.718973 7.855168 6.891088 5.571604 32 H 5.917509 7.147437 7.538298 6.810913 5.494016 33 H 5.981743 7.242305 7.620436 6.845128 5.479290 34 H 6.070116 6.884183 6.622812 5.428727 4.300783 35 H 5.394921 6.335952 6.318361 5.326473 4.127504 36 H 4.813778 5.464794 5.126467 3.962039 2.944205 37 H 5.822344 6.609633 6.428996 5.384619 4.343270 38 H 4.673046 5.213973 4.833431 3.739203 2.886599 39 H 4.589540 5.374995 5.390800 4.613131 3.643728 40 H 4.041364 2.757642 2.111205 3.138417 4.317953 41 H 4.032794 2.733568 2.109924 3.176306 4.354554 42 H 4.467360 3.327285 2.105667 2.541417 3.906692 6 7 8 9 10 6 C 0.000000 7 C 1.532546 0.000000 8 Si 2.999345 1.958791 0.000000 9 C 3.668474 3.272041 1.895513 0.000000 10 C 4.466463 3.095329 1.886292 2.986265 0.000000 11 C 3.921695 3.148964 1.881985 3.023897 3.136363 12 Si 2.930842 1.953866 3.228614 4.962005 3.852968 13 C 4.551685 3.201193 3.562691 5.441489 3.346347 14 C 3.722262 3.125333 4.788439 6.349590 5.119418 15 C 3.525868 3.168306 4.152729 5.760717 5.202873 16 C 4.293763 5.826147 6.955680 6.774007 8.592626 17 H 2.150056 2.786330 2.939626 2.316588 4.435946 18 H 3.393415 4.699271 5.249726 4.546150 6.845217 19 H 3.390317 4.706816 6.311010 6.855539 7.788911 20 H 2.155601 2.814673 4.632959 5.723685 5.844287 21 H 2.100394 1.098186 2.452421 3.526403 3.012562 22 H 4.708295 4.142974 2.434693 1.089018 3.016522 23 H 3.670455 3.669672 2.544198 1.085891 3.967457 24 H 3.778187 3.484275 2.537984 1.088233 3.271341 25 H 5.241791 4.001980 2.462375 2.925079 1.087708 26 H 4.481327 3.133506 2.507970 3.427981 1.088717 27 H 5.022671 3.544527 2.526858 3.918698 1.082319 28 H 4.864583 4.090820 2.469920 3.124145 3.357592 29 H 4.337778 3.406877 2.521428 3.999762 3.380662 30 H 3.695713 3.352042 2.492379 3.284658 4.075938 31 H 5.327334 4.104419 4.623256 6.511201 4.394720 32 H 4.880153 3.525024 3.323675 5.175413 3.117286 33 H 4.879001 3.420952 3.688899 5.451676 2.964227 34 H 4.678763 4.071620 5.603845 7.271171 5.839050 35 H 4.132098 3.351221 4.884581 6.373467 4.868025 36 H 3.508053 3.367999 5.238477 6.604723 5.804657 37 H 4.582045 4.075747 4.923332 6.635737 5.722829 38 H 3.488926 3.575258 4.832321 6.263616 6.036987 39 H 3.592997 3.284468 3.811505 5.295657 5.063143 40 H 4.744569 6.245623 7.369420 7.024733 8.900941 41 H 4.758777 6.264724 7.153012 6.822946 8.888683 42 H 4.760277 6.269243 7.571372 7.598141 9.190159 11 12 13 14 15 11 C 0.000000 12 Si 3.664262 0.000000 13 C 3.792545 1.880732 0.000000 14 C 5.526113 1.891138 2.990273 0.000000 15 C 3.755161 1.889264 3.042730 3.119715 0.000000 16 C 7.471732 6.871142 8.678561 7.110603 6.679426 17 H 4.077049 4.668276 5.875365 5.652213 5.317108 18 H 5.997596 6.304888 7.841898 6.978811 6.510148 19 H 6.744248 5.069598 6.948795 4.981966 4.755494 20 H 5.153590 2.704387 4.577882 2.699010 2.795840 21 H 4.003202 2.464755 3.465668 3.072061 4.030944 22 H 3.230759 5.658450 5.826368 7.128832 6.444596 23 H 3.178656 5.362151 6.059890 6.792240 5.852981 24 H 4.004735 5.321488 5.879213 6.449431 6.341477 25 H 3.519601 4.906169 4.339942 6.201754 6.145379 26 H 4.055034 3.949298 3.562164 4.840762 5.562219 27 H 3.247847 3.736722 2.725166 5.026611 5.013593 28 H 1.088111 4.680731 4.546278 6.533475 4.786456 29 H 1.085166 3.303980 3.126782 5.185389 3.233751 30 H 1.088887 3.940938 4.467687 5.762299 3.625329 31 H 4.660172 2.433271 1.089375 3.084168 3.204309 32 H 3.139553 2.530173 1.084488 3.979243 3.262676 33 H 4.318487 2.508649 1.085472 3.215565 4.012418 34 H 6.106086 2.477014 3.168977 1.088796 3.273981 35 H 5.895741 2.481294 3.129652 1.088966 4.048668 36 H 6.034164 2.561915 3.991321 1.085657 3.464579 37 H 4.359811 2.459529 3.041942 3.428774 1.088602 38 H 4.539343 2.540555 3.992432 3.273976 1.085498 39 H 3.004502 2.511641 3.430933 4.060287 1.086439 40 H 8.094663 7.435045 9.219452 7.546340 7.464804 41 H 7.475252 7.358922 9.111665 7.819220 7.003719 42 H 8.000438 7.045278 8.903603 7.108511 6.703300 16 17 18 19 20 16 C 0.000000 17 H 4.538309 0.000000 18 H 2.586499 2.423712 0.000000 19 H 2.622148 4.837339 4.114444 0.000000 20 H 4.552447 4.268634 4.838802 2.411138 0.000000 21 H 6.188236 3.049476 4.999731 5.124025 3.273214 22 H 7.801341 3.381863 5.511303 7.912955 6.706318 23 H 6.184493 2.075610 3.908959 6.542421 5.736425 24 H 6.696951 2.196908 4.380674 6.913953 5.882065 25 H 9.182570 4.802137 7.216457 8.618062 6.800210 26 H 8.578569 4.519795 6.887115 7.738724 5.789439 27 H 9.254947 5.310790 7.677040 8.205100 6.088412 28 H 8.256400 4.647160 6.584124 7.733749 6.224480 29 H 8.017319 4.915596 6.795051 6.957448 5.153435 30 H 6.755531 3.856639 5.422024 6.161794 4.878379 31 H 9.278509 6.835623 8.675851 7.327233 4.948056 32 H 9.000408 5.946580 7.990524 7.443648 5.171110 33 H 9.102285 6.016286 8.111676 7.467920 5.095055 34 H 7.884380 6.661425 7.934661 5.573449 3.377280 35 H 7.653768 5.823697 7.313897 5.703060 3.507973 36 H 6.343886 5.522913 6.504197 4.135604 2.109991 37 H 7.673099 6.366936 7.596412 5.615306 3.667020 38 H 5.998318 5.422603 6.222403 3.900761 2.247604 39 H 6.657214 5.053630 6.268705 5.071157 3.389464 40 H 1.079585 4.737213 2.651280 3.326208 5.154502 41 H 1.079002 4.725360 2.597696 3.381270 5.205995 42 H 1.077382 5.380115 3.623905 2.231348 4.517986 21 22 23 24 25 21 H 0.000000 22 H 4.365938 0.000000 23 H 4.111632 1.738977 0.000000 24 H 3.424824 1.742261 1.773870 0.000000 25 H 3.917122 2.579080 3.940527 3.198868 0.000000 26 H 2.667400 3.607790 4.454450 3.375132 1.748118 27 H 3.562831 3.883208 4.820066 4.319827 1.745196 28 H 4.836045 2.963548 3.275540 4.172246 3.409144 29 H 4.263714 4.187560 4.236634 4.912761 3.911986 30 H 4.341347 3.656686 3.079920 4.271070 4.467302 31 H 4.363923 6.896162 7.088576 6.956385 5.359772 32 H 3.960182 5.404919 5.764385 5.773276 3.962544 33 H 3.352395 5.776880 6.220948 5.735026 3.940986 34 H 4.106977 7.998639 7.705828 7.443614 6.925719 35 H 2.945505 7.100675 6.955469 6.337507 5.923954 36 H 3.302913 7.489614 6.932893 6.623526 6.862105 37 H 4.847397 7.228750 6.785579 7.249784 6.667637 38 H 4.402424 7.053931 6.232662 6.770145 6.984917 39 H 4.297938 5.905095 5.272820 6.018716 5.884444 40 H 6.440129 8.050196 6.486718 6.784089 9.448183 41 H 6.741289 7.786562 6.089990 6.843635 9.400552 42 H 6.651242 8.640542 7.048666 7.562864 9.861572 26 27 28 29 30 26 H 0.000000 27 H 1.753247 0.000000 28 H 4.388812 3.460699 0.000000 29 H 4.280441 3.146382 1.749615 0.000000 30 H 4.904367 4.279082 1.750868 1.756141 0.000000 31 H 4.564941 3.678901 5.406036 3.849814 5.255834 32 H 3.644895 2.355962 3.744213 2.345038 3.924073 33 H 2.928901 2.331896 4.964369 3.814562 5.110566 34 H 5.621637 5.570958 7.101033 5.595390 6.348241 35 H 4.385435 4.802941 6.828353 5.613412 6.275704 36 H 5.483186 5.861442 7.080325 5.815702 6.108845 37 H 6.102410 5.337146 5.303470 3.610722 4.339651 38 H 6.309269 5.957949 5.589148 4.165555 4.210110 39 H 5.605364 4.918792 3.984853 2.535937 2.716086 40 H 8.783259 9.638955 8.848578 8.696999 7.456028 41 H 8.987114 9.559755 8.172094 8.079761 6.659865 42 H 9.162565 9.770155 8.852076 8.429776 7.268239 31 32 33 34 35 31 H 0.000000 32 H 1.747424 0.000000 33 H 1.747565 1.759053 0.000000 34 H 2.873467 4.166179 3.496668 0.000000 35 H 3.310161 4.174535 2.971787 1.748549 0.000000 36 H 4.123935 4.919647 4.235681 1.750393 1.747849 37 H 2.844230 3.237742 4.083286 3.238212 4.345625 38 H 4.094091 4.320487 4.891862 3.418937 4.310483 39 H 3.758620 3.315333 4.413421 4.312191 4.904542 40 H 9.861505 9.588001 9.535730 8.379635 7.964643 41 H 9.741074 9.316880 9.591644 8.581423 8.405586 42 H 9.393023 9.288646 9.383530 7.773846 7.730237 36 37 38 39 40 36 H 0.000000 37 H 3.921176 0.000000 38 H 3.280642 1.743901 0.000000 39 H 4.397326 1.748223 1.751947 0.000000 40 H 6.744777 8.476479 6.828347 7.489308 0.000000 41 H 7.130888 7.998329 6.359441 6.821334 1.776252 42 H 6.259433 7.619724 5.889127 6.784292 1.765295 41 42 41 H 0.000000 42 H 1.759969 0.000000 Interatomic angles: C1-C2-N3=121.4765 C2-N3-C4=119.1818 N3-C4-C5=121.52 C2-C1-C6=121.4216 C1-C6-C7=122.0299 C6-C7-Si8=117.9121 C7-Si8-C9=116.1817 C7-Si8-C10=107.2074 C9-Si8-C10=104.3035 C7-Si8-C11=110.129 C9-Si8-C11=106.3557 C10-Si8-C11=112.6728 C6-C7-Si12=113.8711 Si8-C7-Si12=111.2117 C7-Si12-C13=113.1801 C7-Si12-C14=108.7357 C13-Si12-C14=104.8923 C7-Si12-C15=111.0458 C13-Si12-C15=107.6251 C14-Si12-C15=111.2243 C2-N3-C16=119.5471 C4-N3-C16=121.2483 C2-C1-H17=117.8896 C6-C1-H17=120.6785 C1-C2-H18=121.8064 N3-C2-H18=116.717 N3-C4-H19=117.0144 C5-C4-H19=121.4656 C4-C5-H20=117.2662 C6-C7-H21=104.749 Si8-C7-H21=103.0506 Si12-C7-H21=104.182 Si8-C9-H22=106.1565 Si8-C9-H23=114.4032 H22-C9-H23=106.1767 Si8-C9-H24=113.7894 H22-C9-H24=106.3005 H23-C9-H24=109.353 Si8-C10-H25=108.7952 Si8-C10-H26=112.1189 H25-C10-H26=106.8747 Si8-C10-H27=113.9192 H25-C10-H27=107.0712 H26-C10-H27=107.7166 Si8-C11-H28=109.6114 Si8-C11-H29=113.6445 H28-C11-H29=107.2317 Si8-C11-H30=111.2341 H28-C11-H30=107.0772 H29-C11-H30=107.7577 Si12-C13-H31=106.9836 Si12-C13-H32=114.4517 H31-C13-H32=106.9953 Si12-C13-H33=112.7346 H31-C13-H33=106.9378 H32-C13-H33=108.3167 Si12-C14-H34=109.4861 Si12-C14-H35=109.7909 H34-C14-H35=106.818 Si12-C14-H36=116.1288 H34-C14-H36=107.2167 H35-C14-H36=106.9789 Si12-C15-H37=108.3493 Si12-C15-H38=114.5905 H37-C15-H38=106.667 Si12-C15-H39=112.3143 H37-C15-H39=106.9824 H38-C15-H39=107.5357 N3-C16-H40=109.0585 N3-C16-H41=108.9913 H40-C16-H41=110.7477 N3-C16-H42=108.7494 H40-C16-H42=109.8529 H41-C16-H42=109.4058 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.722510 1.204982 -0.388048 2 6 0 -3.072642 1.185844 -0.200800 3 7 0 -3.733897 0.037017 0.025720 4 6 0 -3.050628 -1.115761 0.053575 5 6 0 -1.697208 -1.148491 -0.130237 6 6 0 -0.961495 0.024490 -0.353770 7 6 0 0.555574 0.028827 -0.570978 8 14 0 1.563123 1.598254 0.027859 9 6 0 0.727138 3.279041 -0.234929 10 6 0 3.129814 1.688290 -1.018787 11 6 0 1.927564 1.469825 1.869748 12 14 0 1.437121 -1.627453 -0.025813 13 6 0 3.313789 -1.504053 -0.032309 14 6 0 1.034251 -2.974682 -1.290359 15 6 0 0.903530 -2.139595 1.712667 16 6 0 -5.218818 0.063310 0.203099 17 1 0 -1.261101 2.141464 -0.580485 18 1 0 -3.658173 2.080508 -0.227337 19 1 0 -3.611836 -2.008579 0.226384 20 1 0 -1.224645 -2.099893 -0.100069 21 1 0 0.681787 0.054430 -1.661587 22 1 0 1.493574 4.030656 -0.051604 23 1 0 -0.078819 3.492890 0.460674 24 1 0 0.377628 3.441126 -1.252683 25 1 0 3.485295 2.716211 -1.029835 26 1 0 2.947819 1.405685 -2.054314 27 1 0 3.941171 1.075483 -0.647867 28 1 0 2.455443 2.361914 2.200666 29 1 0 2.543092 0.615803 2.133102 30 1 0 1.008396 1.408351 2.450289 31 1 0 3.698867 -2.498993 0.188030 32 1 0 3.722141 -0.833289 0.715646 33 1 0 3.712039 -1.218139 -1.000761 34 1 0 1.485717 -3.914355 -0.976243 35 1 0 1.474409 -2.720029 -2.253302 36 1 0 -0.019927 -3.167062 -1.464572 37 1 0 1.615086 -2.873327 2.087340 38 1 0 -0.077337 -2.601456 1.766436 39 1 0 0.911300 -1.305684 2.409001 40 1 0 -5.675848 0.428038 -0.704425 41 1 0 -5.461530 0.703271 1.037236 42 1 0 -5.560836 -0.937509 0.408373 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5648511 0.3013978 0.2264667 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1419.5293509983 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65603393 A.U. after 10 cycles Convg = 0.6172D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016696 -0.003551552 0.000017891 2 6 0.000096459 0.000322572 -0.000004314 3 7 -0.000626233 -0.001837241 -0.000026535 4 6 0.000074879 0.000285919 0.000044878 5 6 0.000149069 0.000169811 0.000042829 6 6 -0.000273866 0.004900734 0.000089955 7 6 -0.000454931 0.001182071 -0.000190489 8 14 0.000205422 -0.000325022 -0.000388646 9 6 0.000080486 0.000019512 0.000144605 10 6 -0.000015601 0.000158335 -0.000029793 11 6 0.000064298 0.000067054 0.000043105 12 14 0.000597120 -0.002133850 0.000131969 13 6 -0.000203868 0.000105854 -0.000026739 14 6 0.000184264 -0.000124413 -0.000112240 15 6 0.000082367 -0.000067804 -0.000053141 16 6 0.000492069 0.001142296 -0.000032840 17 1 -0.000090806 -0.000003793 0.000079249 18 1 0.000012609 -0.000104885 -0.000019613 19 1 0.000025217 -0.000148946 0.000098482 20 1 -0.000009302 -0.000048527 -0.000018981 21 1 -0.000350315 -0.000069281 0.000170231 22 1 0.000030279 -0.000042935 -0.000085364 23 1 -0.000098910 0.000021858 0.000119836 24 1 0.000102124 0.000099706 0.000167583 25 1 -0.000060463 0.000045129 -0.000040849 26 1 -0.000042259 0.000069483 0.000070919 27 1 0.000091034 0.000060801 -0.000068789 28 1 0.000005726 -0.000011249 -0.000051253 29 1 -0.000125195 0.000088678 0.000254684 30 1 -0.000051040 0.000075887 -0.000155914 31 1 -0.000009215 0.000076160 0.000005872 32 1 0.000131250 -0.000312974 -0.000067633 33 1 0.000076246 -0.000036196 -0.000043245 34 1 -0.000024784 0.000017566 0.000065777 35 1 -0.000003587 0.000012921 -0.000001180 36 1 0.000148842 0.000084610 -0.000076610 37 1 -0.000019949 0.000090172 -0.000020379 38 1 -0.000055450 -0.000094270 0.000083260 39 1 -0.000091800 0.000005160 -0.000053235 40 1 0.000139177 0.000263399 -0.000150498 41 1 -0.000442641 -0.000101997 -0.000025273 42 1 0.000244583 -0.000350753 0.000112427 ------------------------------------------------------------------- Cartesian Forces: Max 0.004900734 RMS 0.000633309 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000021( 1) 3 N 2 0.000063( 2) 1 0.000349( 42) 4 C 3 0.000124( 3) 2 0.001122( 43) 1 0.000773( 82) 0 5 C 4 -0.000019( 4) 3 0.000317( 44) 2 0.000278( 83) 0 6 C 1 -0.000012( 5) 2 -0.000258( 45) 3 -0.001031( 84) 0 7 C 6 0.000215( 6) 1 0.000576( 46) 2 -0.000818( 85) 0 8 Si 7 0.000023( 7) 6 -0.000839( 47) 1 0.000706( 86) 0 9 C 8 0.000028( 8) 7 -0.000835( 48) 6 0.001005( 87) 0 10 C 8 -0.000079( 9) 7 0.000780( 49) 6 -0.000691( 88) 0 11 C 8 0.000192( 10) 7 0.000508( 50) 6 -0.000785( 89) 0 12 Si 7 0.000223( 11) 6 0.000588( 51) 1 0.006690( 90) 0 13 C 12 0.000107( 12) 7 0.000020( 52) 6 -0.001004( 91) 0 14 C 12 0.000182( 13) 7 0.001170( 53) 6 0.000025( 92) 0 15 C 12 -0.000105( 14) 7 -0.000459( 54) 6 -0.000082( 93) 0 16 C 3 -0.000125( 15) 2 0.000832( 55) 1 -0.001927( 94) 0 17 H 1 0.000043( 16) 2 -0.000226( 56) 3 -0.000004( 95) 0 18 H 2 -0.000021( 17) 1 -0.000020( 57) 6 0.000180( 96) 0 19 H 4 0.000077( 18) 3 -0.000135( 58) 2 0.000268( 97) 0 20 H 5 0.000000( 19) 4 0.000042( 59) 3 0.000087( 98) 0 21 H 7 0.000070( 20) 6 -0.000411( 60) 1 0.000673( 99) 0 22 H 9 0.000024( 21) 8 -0.000139( 61) 7 0.000138( 100) 0 23 H 9 0.000125( 22) 8 0.000191( 62) 7 -0.000035( 101) 0 24 H 9 -0.000090( 23) 8 0.000005( 63) 7 0.000378( 102) 0 25 H 10 0.000077( 24) 8 -0.000005( 64) 7 0.000075( 103) 0 26 H 10 -0.000072( 25) 8 -0.000139( 65) 7 0.000082( 104) 0 27 H 10 0.000127( 26) 8 -0.000052( 66) 7 0.000007( 105) 0 28 H 11 0.000014( 27) 8 -0.000025( 67) 7 -0.000096( 106) 0 29 H 11 -0.000215( 28) 8 0.000304( 68) 7 -0.000266( 107) 0 30 H 11 -0.000116( 29) 8 0.000256( 69) 7 -0.000118( 108) 0 31 H 13 0.000000( 30) 12 0.000011( 70) 7 -0.000151( 109) 0 32 H 13 -0.000300( 31) 12 0.000322( 71) 7 -0.000130( 110) 0 33 H 13 0.000023( 32) 12 0.000058( 72) 7 -0.000166( 111) 0 34 H 14 -0.000042( 33) 12 -0.000014( 73) 7 0.000114( 112) 0 35 H 14 -0.000008( 34) 12 -0.000021( 74) 7 0.000006( 113) 0 36 H 14 -0.000079( 35) 12 0.000121( 75) 7 -0.000294( 114) 0 37 H 15 0.000029( 36) 12 0.000110( 76) 7 0.000142( 115) 0 38 H 15 0.000065( 37) 12 -0.000207( 77) 7 -0.000125( 116) 0 39 H 15 0.000063( 38) 12 -0.000167( 78) 7 -0.000050( 117) 0 40 H 16 -0.000329( 39) 3 -0.000111( 79) 2 -0.000001( 118) 0 41 H 16 0.000135( 40) 3 -0.000114( 80) 2 0.000831( 119) 0 42 H 16 0.000256( 41) 3 0.000059( 81) 2 -0.000693( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.006689830 RMS 0.000735043 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 21 out of a maximum of 130 on scan point 7 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 17 16 18 19 20 21 Trust test= 1.96D-01 RLast= 1.06D-01 DXMaxT set to 5.00D-02 Eigenvalues --- -0.00302 0.00158 0.00225 0.00310 0.00423 Eigenvalues --- 0.00542 0.00814 0.02082 0.03567 0.03924 Eigenvalues --- 0.04187 0.06666 0.07563 0.07651 0.07771 Eigenvalues --- 0.07852 0.07990 0.08083 0.08108 0.08260 Eigenvalues --- 0.08416 0.08598 0.08723 0.09173 0.09531 Eigenvalues --- 0.09698 0.10724 0.12923 0.13298 0.15749 Eigenvalues --- 0.16791 0.17562 0.17813 0.18322 0.18493 Eigenvalues --- 0.18670 0.19305 0.19610 0.19865 0.20111 Eigenvalues --- 0.20484 0.20594 0.21264 0.21778 0.22206 Eigenvalues --- 0.23052 0.24294 0.26013 0.26795 0.28276 Eigenvalues --- 0.29929 0.30111 0.30201 0.30615 0.31108 Eigenvalues --- 0.31418 0.31467 0.31726 0.32271 0.32448 Eigenvalues --- 0.32576 0.32811 0.33123 0.33568 0.33717 Eigenvalues --- 0.33764 0.34104 0.34237 0.34440 0.35111 Eigenvalues --- 0.35135 0.35602 0.36218 0.36405 0.37607 Eigenvalues --- 0.37666 0.38324 0.38333 0.38354 0.38404 Eigenvalues --- 0.38437 0.38495 0.38519 0.38539 0.38575 Eigenvalues --- 0.38617 0.38754 0.38948 0.39174 0.39289 Eigenvalues --- 0.39410 0.39514 0.39793 0.39958 0.40440 Eigenvalues --- 0.40719 0.41011 0.41182 0.41254 0.41319 Eigenvalues --- 0.41621 0.43880 0.44664 0.45838 0.47269 Eigenvalues --- 0.48372 0.49076 0.49664 0.51844 0.56234 Eigenvalues --- 0.57990 0.60143 0.61836 0.75880 0.83783 Eigenvalues --- 0.92351 2.11741 3.46837 24.160071000.00000 RFO step: Lambda=-3.01909433D-03. Quartic linear search produced a step of -0.37130. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57606 0.00002 0.00006 0.00010 0.00016 2.57621 r2 2.54122 0.00006 -0.00009 -0.00012 -0.00020 2.54102 r3 2.53289 0.00012 0.00012 0.00009 0.00021 2.53310 r4 2.58181 -0.00002 -0.00006 -0.00013 -0.00019 2.58162 r5 2.65497 -0.00001 -0.00002 -0.00018 -0.00020 2.65477 r6 2.89609 0.00022 0.00008 0.00012 0.00021 2.89630 r7 3.70158 0.00002 -0.00050 -0.00012 -0.00062 3.70096 r8 3.58200 0.00003 0.00034 0.00003 0.00037 3.58237 r9 3.56458 -0.00008 0.00009 -0.00005 0.00004 3.56462 r10 3.55644 0.00019 -0.00012 -0.00022 -0.00034 3.55610 r11 3.69227 0.00022 0.00017 0.00042 0.00059 3.69286 r12 3.55407 0.00011 -0.00006 -0.00008 -0.00014 3.55393 r13 3.57373 0.00018 0.00002 -0.00015 -0.00013 3.57361 r14 3.57019 -0.00010 0.00006 -0.00012 -0.00006 3.57013 r15 2.82648 -0.00013 0.00003 0.00001 0.00003 2.82652 r16 2.00607 0.00004 0.00015 -0.00023 -0.00008 2.00600 r17 2.02119 -0.00002 -0.00002 -0.00003 -0.00005 2.02114 r18 2.01939 0.00008 0.00001 0.00001 0.00002 2.01941 r19 2.00826 0.00000 -0.00001 -0.00004 -0.00005 2.00822 r20 2.07527 0.00007 0.00006 0.00015 0.00020 2.07548 r21 2.05795 0.00002 -0.00004 -0.00006 -0.00009 2.05785 r22 2.05204 0.00012 0.00003 -0.00002 0.00001 2.05205 r23 2.05646 -0.00009 0.00000 0.00003 0.00003 2.05649 r24 2.05547 0.00008 0.00000 -0.00002 -0.00002 2.05545 r25 2.05738 -0.00007 0.00005 -0.00002 0.00003 2.05741 r26 2.04529 0.00013 -0.00011 -0.00005 -0.00016 2.04513 r27 2.05623 0.00001 -0.00003 -0.00003 -0.00006 2.05618 r28 2.05067 -0.00022 0.00004 0.00018 0.00022 2.05089 r29 2.05770 -0.00012 0.00003 0.00003 0.00006 2.05776 r30 2.05862 0.00000 0.00002 -0.00004 -0.00002 2.05861 r31 2.04938 -0.00030 -0.00010 0.00020 0.00010 2.04949 r32 2.05124 0.00002 0.00004 -0.00011 -0.00007 2.05118 r33 2.05753 -0.00004 -0.00001 0.00000 -0.00002 2.05751 r34 2.05785 -0.00001 -0.00003 0.00003 0.00000 2.05785 r35 2.05160 -0.00008 0.00005 -0.00006 0.00000 2.05159 r36 2.05716 0.00003 0.00003 0.00001 0.00004 2.05720 r37 2.05129 0.00006 -0.00010 -0.00005 -0.00015 2.05115 r38 2.05307 0.00006 0.00009 0.00000 0.00008 2.05316 r39 2.04012 -0.00033 0.00006 0.00005 0.00011 2.04023 r40 2.03902 0.00014 -0.00007 -0.00009 -0.00016 2.03886 r41 2.03596 0.00026 -0.00001 0.00003 0.00001 2.03597 a1 2.12017 0.00035 0.00001 0.00004 0.00005 2.12022 a2 2.08011 0.00112 -0.00006 -0.00005 -0.00011 2.08001 a3 2.12092 0.00032 0.00004 -0.00001 0.00004 2.12096 a4 2.11921 -0.00026 0.00002 0.00008 0.00010 2.11931 a5 2.12982 0.00058 -0.00046 0.00065 0.00019 2.13001 a6 2.05795 -0.00084 -0.00172 0.00218 0.00047 2.05842 a7 2.02775 -0.00084 -0.00204 0.00106 -0.00098 2.02677 a8 1.87112 0.00078 0.00004 0.00042 0.00046 1.87159 a9 1.92211 0.00051 0.00009 -0.00085 -0.00076 1.92135 a10 1.98743 0.00059 -0.00024 -0.00049 -0.00073 1.98670 a11 1.97536 0.00002 0.00130 -0.00019 0.00112 1.97648 a12 1.89780 0.00117 -0.00003 0.00022 0.00019 1.89799 a13 1.93812 -0.00046 -0.00038 0.00036 -0.00003 1.93809 a14 2.08649 0.00083 0.00030 0.00029 0.00060 2.08709 a15 2.05756 -0.00023 -0.00011 -0.00004 -0.00015 2.05742 a16 2.12592 -0.00002 -0.00014 -0.00007 -0.00020 2.12572 a17 2.04229 -0.00014 -0.00004 -0.00002 -0.00006 2.04222 a18 2.04668 0.00004 -0.00005 0.00002 -0.00003 2.04666 a19 1.82822 -0.00041 -0.00021 -0.00066 -0.00087 1.82734 a20 1.85278 -0.00014 0.00029 0.00030 0.00059 1.85337 a21 1.99671 0.00019 0.00020 0.00032 0.00052 1.99723 a22 1.98600 0.00000 -0.00028 -0.00031 -0.00060 1.98540 a23 1.89883 0.00000 -0.00007 -0.00031 -0.00038 1.89845 a24 1.95684 -0.00014 -0.00055 0.00036 -0.00019 1.95665 a25 1.98827 -0.00005 0.00072 -0.00008 0.00064 1.98890 a26 1.91308 -0.00003 0.00053 0.00049 0.00102 1.91410 a27 1.98347 0.00030 -0.00029 -0.00118 -0.00146 1.98201 a28 1.94140 0.00026 -0.00028 0.00040 0.00012 1.94152 a29 1.86722 0.00001 -0.00038 0.00026 -0.00012 1.86710 a30 1.99756 0.00032 0.00018 -0.00115 -0.00096 1.99660 a31 1.96759 0.00006 0.00013 0.00074 0.00087 1.96846 a32 1.91089 -0.00001 -0.00024 -0.00031 -0.00055 1.91034 a33 1.91621 -0.00002 0.00061 0.00011 0.00071 1.91693 a34 2.02683 0.00012 -0.00042 0.00028 -0.00013 2.02670 a35 1.89105 0.00011 -0.00013 -0.00016 -0.00028 1.89077 a36 1.99998 -0.00021 0.00104 0.00068 0.00172 2.00171 a37 1.96025 -0.00017 -0.00077 -0.00056 -0.00133 1.95893 a38 1.90343 -0.00011 0.00014 0.00010 0.00024 1.90367 a39 1.90226 -0.00011 -0.00010 -0.00011 -0.00020 1.90206 a40 1.89803 0.00006 -0.00001 0.00004 0.00003 1.89806 d1 -0.01254 0.00077 0.00026 -0.00030 -0.00004 -0.01258 d2 0.01093 0.00028 0.00019 -0.00007 0.00012 0.01105 d3 0.00092 -0.00103 -0.00076 0.00015 -0.00062 0.00030 d4 3.13491 -0.00082 -0.00150 -0.00047 -0.00197 3.13294 d6 5.61195 0.00101 -0.00527 -0.00332 -0.00859 5.60336 d7 3.58503 -0.00069 -0.00349 -0.00280 -0.00629 3.57874 d8 1.43988 -0.00079 -0.00414 -0.00234 -0.00648 1.43340 d10 3.30712 -0.00100 0.00167 0.00205 0.00372 3.31083 d11 1.28023 0.00002 0.00007 0.00174 0.00180 1.28203 d12 5.42205 -0.00008 0.00013 0.00121 0.00134 5.42339 d13 3.15896 -0.00193 0.00251 0.00107 0.00358 3.16254 d14 3.12227 0.00000 0.00084 -0.00016 0.00068 3.12295 d15 3.14350 0.00018 -0.00064 0.00009 -0.00054 3.14296 d16 3.15217 0.00027 0.00025 0.00000 0.00025 3.15242 d17 3.14729 0.00009 0.00007 0.00049 0.00057 3.14785 d18 4.85508 0.00067 0.00055 -0.00233 -0.00177 4.85331 d19 3.34786 0.00014 0.01150 0.00084 0.01234 3.36020 d20 1.31036 -0.00004 0.01106 0.00091 0.01198 1.32234 d21 5.38214 0.00038 0.01138 0.00104 0.01242 5.39455 d22 2.72475 0.00008 0.00087 0.00054 0.00141 2.72616 d23 0.66544 0.00008 0.00140 0.00053 0.00193 0.66736 d24 4.80784 0.00001 0.00129 0.00023 0.00152 4.80936 d25 3.17723 -0.00010 -0.00186 0.00565 0.00379 3.18102 d26 1.08364 -0.00027 -0.00216 0.00612 0.00397 1.08761 d27 5.24060 -0.00012 -0.00165 0.00666 0.00501 5.24561 d28 3.23736 -0.00015 -0.00666 0.00153 -0.00514 3.23222 d29 1.17204 -0.00013 -0.00648 0.00211 -0.00437 1.16767 d30 5.28418 -0.00017 -0.00679 0.00233 -0.00446 5.27972 d31 3.18243 0.00011 -0.00638 -0.00403 -0.01041 3.17202 d32 1.14094 0.00001 -0.00662 -0.00384 -0.01046 1.13048 d33 5.30391 -0.00029 -0.00699 -0.00437 -0.01136 5.29256 d34 3.43003 0.00014 -0.01347 -0.00633 -0.01980 3.41023 d35 1.35390 -0.00012 -0.01410 -0.00687 -0.02097 1.33293 d36 5.48871 -0.00005 -0.01407 -0.00680 -0.02088 5.46783 d37 1.08617 0.00000 0.00850 0.02649 0.03498 1.12115 d38 5.25723 0.00083 0.00845 0.02672 0.03517 5.29241 d39 3.17676 -0.00069 0.00901 0.02714 0.03615 3.21291 d5 6.84144 0.00071 -0.00128 -0.00128 -0.00257 6.83888 d9 2.87979 0.00669 0.00000 0.00000 0.00000 2.87979 Item Value Threshold Converged? Maximum Force 0.001927 0.002500 YES RMS Force 0.000411 0.001667 YES Maximum Displacement 0.036147 0.010000 NO RMS Displacement 0.007177 0.006667 NO Predicted change in Energy=-4.594431D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.363273( 1) 3 3 N 2 1.344650( 2) 1 121.480( 42) 4 4 C 3 1.340459( 3) 2 119.176( 43) 1 -0.721( 82) 0 5 5 C 4 1.366137( 4) 3 121.522( 44) 2 0.633( 83) 0 6 6 C 1 1.404844( 5) 2 121.427( 45) 3 0.017( 84) 0 7 7 C 6 1.532657( 6) 1 122.041( 46) 2 179.504( 85) 0 8 8 Si 7 1.958464( 7) 6 117.939( 47) 1 391.839( 86) 0 9 9 C 8 1.895707( 8) 7 116.125( 48) 6 321.049( 87) 0 10 10 C 8 1.886314( 9) 7 107.234( 49) 6 205.047( 88) 0 11 11 C 8 1.881807( 10) 7 110.085( 50) 6 82.128( 89) 0 12 12 Si 7 1.954179( 11) 6 113.829( 51) 1 165.000( 90) 0 13 13 C 12 1.880658( 12) 7 113.244( 52) 6 189.697( 91) 0 14 14 C 12 1.891070( 13) 7 108.747( 53) 6 73.455( 92) 0 15 15 C 12 1.889232( 14) 7 111.044( 54) 6 310.738( 93) 0 16 16 C 3 1.495727( 15) 2 119.581( 55) 1 181.200( 94) 0 17 17 H 1 1.061528( 16) 2 117.881( 56) 3 178.932( 95) 0 18 18 H 2 1.069543( 17) 1 121.795( 57) 6 180.078( 96) 0 19 19 H 4 1.068627( 18) 3 117.011( 58) 2 180.620( 97) 0 20 20 H 5 1.062702( 19) 4 117.265( 59) 3 180.359( 98) 0 21 21 H 7 1.098294( 20) 6 104.699( 60) 1 278.074( 99) 0 22 22 H 9 1.088968( 21) 8 106.190( 61) 7 192.525(100) 0 23 23 H 9 1.085898( 22) 8 114.433( 62) 7 75.764(101) 0 24 24 H 9 1.088250( 23) 8 113.755( 63) 7 309.085(102) 0 25 25 H 10 1.087700( 24) 8 108.773( 64) 7 156.197(103) 0 26 26 H 10 1.088732( 25) 8 112.108( 65) 7 38.237(104) 0 27 27 H 10 1.082235( 26) 8 113.956( 66) 7 275.556(105) 0 28 28 H 11 1.088082( 27) 8 109.670( 67) 7 182.259(106) 0 29 29 H 11 1.085283( 28) 8 113.561( 68) 7 62.315(107) 0 30 30 H 11 1.088917( 29) 8 111.241( 69) 7 300.551(108) 0 31 31 H 13 1.089367( 30) 12 106.977( 70) 7 185.193(109) 0 32 32 H 13 1.084542( 31) 12 114.396( 71) 7 66.903(110) 0 33 33 H 13 1.085436( 32) 12 112.784( 72) 7 302.506(111) 0 34 34 H 14 1.088787( 33) 12 109.455( 73) 7 181.743(112) 0 35 35 H 14 1.088965( 34) 12 109.832( 74) 7 64.772(113) 0 36 36 H 14 1.085655( 35) 12 116.121( 75) 7 303.241(114) 0 37 37 H 15 1.088622( 36) 12 108.333( 76) 7 195.392(115) 0 38 38 H 15 1.085419( 37) 12 114.689( 77) 7 76.371(116) 0 39 39 H 15 1.086483( 38) 12 112.238( 78) 7 313.284(117) 0 40 40 H 16 1.079645( 39) 3 109.072( 79) 2 64.237(118) 0 41 41 H 16 1.078918( 40) 3 108.980( 80) 2 303.232(119) 0 42 42 H 16 1.077389( 41) 3 108.751( 81) 2 184.086(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.363273 3 7 0 1.146753 0.000000 2.065441 4 6 0 2.315165 -0.014723 1.408610 5 6 0 2.367135 -0.016841 0.043464 6 6 0 1.198757 -0.000364 -0.732509 7 6 0 1.215182 -0.011612 -2.265037 8 14 0 -0.248597 0.888053 -3.205004 9 6 0 -1.973813 0.693597 -2.443740 10 6 0 -0.399131 0.083910 -4.904673 11 6 0 0.086734 2.737098 -3.303921 12 14 0 2.948261 0.452642 -3.039454 13 6 0 2.882748 0.717383 -4.900231 14 6 0 4.132266 -1.001521 -2.795138 15 6 0 3.635947 2.032734 -2.265117 16 6 0 1.097360 -0.027241 3.560105 17 1 0 -0.938142 -0.017493 -0.496413 18 1 0 -0.909047 -0.000963 1.926793 19 1 0 3.204693 -0.024521 2.000730 20 1 0 3.329449 -0.034783 -0.407054 21 1 0 1.073395 -1.066077 -2.537525 22 1 0 -2.678494 1.049995 -3.193577 23 1 0 -2.144350 1.297452 -1.557483 24 1 0 -2.246744 -0.338849 -2.234337 25 1 0 -1.410244 0.236072 -5.275601 26 1 0 -0.235741 -0.991760 -4.864965 27 1 0 0.275836 0.492479 -5.645430 28 1 0 -0.748695 3.235256 -3.791588 29 1 0 0.981663 2.986277 -3.865037 30 1 0 0.184799 3.173907 -2.311287 31 1 0 3.907102 0.876235 -5.235173 32 1 0 2.310096 1.584979 -5.209387 33 1 0 2.505655 -0.148634 -5.435009 34 1 0 5.111332 -0.743167 -3.195315 35 1 0 3.779272 -1.864020 -3.358462 36 1 0 4.280577 -1.330315 -1.771152 37 1 0 4.441761 2.401336 -2.897489 38 1 0 4.053066 1.906136 -1.271076 39 1 0 2.890633 2.821285 -2.209082 40 1 0 0.652522 -0.957006 3.881492 41 1 0 0.517637 0.813802 3.907426 42 1 0 2.102126 0.049649 3.941289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363273 0.000000 3 N 2.362433 1.344650 0.000000 4 C 2.710053 2.315655 1.340459 0.000000 5 C 2.367594 2.710260 2.361781 1.366137 0.000000 6 C 1.404844 2.414398 2.798434 2.414739 1.402681 7 C 2.570446 3.826413 4.331034 3.834795 2.579961 8 Si 3.335039 4.660428 5.523878 5.354746 4.267719 9 C 3.216967 4.344003 5.527361 5.808411 5.053190 10 C 4.921601 6.281201 7.139978 6.872748 5.669783 11 C 4.291284 5.411278 6.119265 5.894605 4.897897 12 Si 4.258569 5.318001 5.432335 4.517135 3.172144 13 C 5.730370 6.932269 7.214493 6.376488 5.024446 14 C 5.088366 5.947357 5.791508 4.684776 3.484672 15 C 4.741611 5.524250 5.392757 4.408267 3.337692 16 C 3.725492 2.455812 1.495727 2.472273 3.738877 17 H 1.061528 2.082990 3.303058 3.770030 3.349078 18 H 2.130469 1.069543 2.060471 3.265616 3.778962 19 H 3.778039 3.267570 2.059103 1.068627 2.128956 20 H 3.354420 3.771008 3.298273 2.079859 1.062702 21 H 2.954273 4.183889 4.725379 4.268410 3.071834 22 H 4.298344 5.389036 6.587282 6.873891 6.088920 23 H 2.950826 3.848693 5.063628 5.514235 4.964262 24 H 3.186681 4.255053 5.488054 5.846976 5.155575 25 H 5.465938 6.791109 7.777202 7.656386 6.528783 26 H 4.970618 6.311110 7.136204 6.842475 5.640754 27 H 5.673579 7.031397 7.775511 7.360408 6.082471 28 H 5.040195 6.131886 6.954452 6.855047 5.915417 29 H 4.981970 6.100552 6.641963 6.212534 5.120022 30 H 3.930634 4.859036 5.491338 5.342608 4.526402 31 H 6.590923 7.718337 7.854062 6.889697 5.570735 32 H 5.914932 7.144828 7.535825 6.808595 5.491951 33 H 5.986629 7.246864 7.624006 6.847579 5.481808 34 H 6.073553 6.889030 6.629158 5.435559 4.306721 35 H 5.388575 6.328685 6.310583 5.318693 4.120595 36 H 4.819757 5.469708 5.129331 3.962892 2.946066 37 H 5.821606 6.606796 6.422941 5.376081 4.335995 38 H 4.655785 5.196200 4.817920 3.727025 2.875451 39 H 4.603851 5.392321 5.410389 4.632688 3.661006 40 H 4.050633 2.771836 2.111437 3.125288 4.307467 41 H 4.024698 2.720833 2.109732 3.187733 4.363578 42 H 4.467119 3.326795 2.105708 2.542438 3.907389 6 7 8 9 10 6 C 0.000000 7 C 1.532657 0.000000 8 Si 2.999558 1.958464 0.000000 9 C 3.670843 3.270924 1.895707 0.000000 10 C 4.468478 3.095611 1.886314 2.984549 0.000000 11 C 3.916944 3.147710 1.881807 3.026823 3.136539 12 Si 2.930525 1.954179 3.230618 4.963844 3.849681 13 C 4.552021 3.202570 3.564862 5.442527 3.342460 14 C 3.723202 3.125749 4.788574 6.346740 5.114867 15 C 3.524524 3.168509 4.157326 5.770147 5.200675 16 C 4.293895 5.826354 6.958165 6.782172 8.596761 17 H 2.149969 2.786551 2.938018 2.317401 4.442248 18 H 3.393335 4.699351 5.249941 4.551669 6.850995 19 H 3.390422 4.706919 6.313293 6.861919 7.789987 20 H 2.155680 2.814740 4.634928 5.727409 5.843370 21 H 2.099891 1.098294 2.451900 3.520046 3.015657 22 H 4.710964 4.141245 2.435315 1.088968 3.009429 23 H 3.679847 3.674335 2.544762 1.085898 3.965117 24 H 3.773796 3.477493 2.537731 1.088250 3.274613 25 H 5.244280 4.002213 2.462088 2.923419 1.087700 26 H 4.485292 3.134565 2.507854 3.423982 1.088732 27 H 5.023094 3.544508 2.527289 3.918187 1.082235 28 H 4.860018 4.090150 2.470535 3.126921 3.360377 29 H 4.333577 3.406151 2.520263 4.001412 3.378042 30 H 3.687364 3.348337 2.492326 3.290757 4.076114 31 H 5.327058 4.105656 4.625101 6.512343 4.390974 32 H 4.877584 3.523796 3.324179 5.176412 3.112230 33 H 4.882978 3.425320 3.692363 5.451851 2.961945 34 H 4.682458 4.071925 5.602661 7.268317 5.828479 35 H 4.126488 3.346872 4.880695 6.362084 4.862536 36 H 3.513569 3.373358 5.243138 6.608024 5.806776 37 H 4.579561 4.078373 4.938020 6.654460 5.730052 38 H 3.474461 3.566413 4.825026 6.258487 6.028731 39 H 3.606163 3.291742 3.818901 5.314597 5.057863 40 H 4.743685 6.244211 7.377987 7.044905 8.909892 41 H 4.759809 6.266352 7.153970 6.823421 8.889673 42 H 4.760563 6.269681 7.569565 7.602403 9.192850 11 12 13 14 15 11 C 0.000000 12 Si 3.671106 0.000000 13 C 3.800677 1.880658 0.000000 14 C 5.531949 1.891070 2.991211 0.000000 15 C 3.764592 1.889232 3.039947 3.119929 0.000000 16 C 7.468453 6.870974 8.678672 7.109781 6.679905 17 H 4.064510 4.668213 5.876466 5.653449 5.315452 18 H 5.987397 6.304616 7.842320 6.979440 6.508840 19 H 6.744445 5.069210 6.948189 4.981493 4.755600 20 H 5.156584 2.704147 4.577547 2.698526 2.796599 21 H 4.003123 2.464460 3.469418 3.070379 4.030323 22 H 3.241138 5.660474 5.826724 7.124179 6.457552 23 H 3.178106 5.370720 6.064830 6.798013 5.869686 24 H 4.006317 5.316273 5.876590 6.437811 6.342823 25 H 3.519033 4.903451 4.336167 6.197077 6.144514 26 H 4.055271 3.944193 3.556316 4.833608 5.558483 27 H 3.249113 3.732902 2.720642 5.022774 5.008916 28 H 1.088082 4.687871 4.555892 6.539647 4.795963 29 H 1.085283 3.311858 3.135862 5.193603 3.242562 30 H 1.088917 3.946167 4.473932 5.766351 3.635221 31 H 4.667736 2.433103 1.089367 3.087141 3.198788 32 H 3.146668 2.529438 1.084542 3.979810 3.259921 33 H 4.326680 2.509207 1.085436 3.215929 4.010503 34 H 6.113152 2.476515 3.163310 1.088787 3.278361 35 H 5.899839 2.481787 3.137586 1.088965 4.049770 36 H 6.039995 2.561755 3.992258 1.085655 3.459718 37 H 4.386820 2.459289 3.045849 3.418435 1.088622 38 H 4.533735 2.541732 3.994190 3.283825 1.085419 39 H 3.011248 2.510639 3.415955 4.061891 1.086483 40 H 8.099178 7.426777 9.213911 7.529143 7.457894 41 H 7.475846 7.368684 9.120190 7.828493 7.022104 42 H 7.986066 7.043373 8.900995 7.113780 6.693632 16 17 18 19 20 16 C 0.000000 17 H 4.538579 0.000000 18 H 2.587290 2.423437 0.000000 19 H 2.621547 4.837236 4.114472 0.000000 20 H 4.551992 4.268561 4.838681 2.411036 0.000000 21 H 6.185535 3.051548 4.999468 5.120843 3.269901 22 H 7.812153 3.382758 5.518482 7.921320 6.710949 23 H 6.201065 2.076028 3.918167 6.559021 5.749854 24 H 6.697439 2.199111 4.383902 6.910337 5.875828 25 H 9.188422 4.809139 7.223701 8.620357 6.800059 26 H 8.584245 4.530652 6.896593 7.740149 5.787863 27 H 9.256721 5.314715 7.680234 8.204222 6.086308 28 H 8.252224 4.634053 6.572572 7.733458 6.227318 29 H 8.014200 4.904682 6.785549 6.958016 5.157184 30 H 6.749323 3.839245 5.407182 6.159805 4.879613 31 H 9.277275 6.836006 8.675167 7.325506 4.947158 32 H 8.998554 5.943996 7.987688 7.441545 5.169634 33 H 9.105498 6.022181 8.116534 7.469557 5.096266 34 H 7.890514 6.663843 7.939258 5.581273 3.383978 35 H 7.644147 5.818504 7.306521 5.695160 3.501322 36 H 6.344539 5.530234 6.509545 4.133972 2.108035 37 H 7.667041 6.368615 7.594464 5.604255 3.657073 38 H 5.984517 5.404869 6.203705 3.892542 2.244398 39 H 6.679329 5.064722 6.285547 5.091145 3.405434 40 H 1.079645 4.751731 2.678315 3.304598 5.138878 41 H 1.078918 4.712127 2.573359 3.399786 5.219303 42 H 1.077389 5.379678 3.623247 2.233142 4.519019 21 22 23 24 25 21 H 0.000000 22 H 4.357159 0.000000 23 H 4.111038 1.738778 0.000000 24 H 3.412346 1.742251 1.773724 0.000000 25 H 3.919325 2.570165 3.935713 3.206174 0.000000 26 H 2.671392 3.595739 4.452271 3.375001 1.748042 27 H 3.567109 3.879494 4.818360 4.323202 1.745103 28 H 4.836750 2.976089 3.270193 4.176531 3.411018 29 H 4.265240 4.194853 4.236613 4.913070 3.908265 30 H 4.338000 3.672586 3.084516 4.272912 4.467907 31 H 4.368040 6.896984 7.093864 6.953508 5.355895 32 H 3.961865 5.407008 5.767250 5.772074 3.957887 33 H 3.359834 5.773745 6.224863 5.732869 3.937979 34 H 4.103888 7.993549 7.713076 7.431570 6.915017 35 H 2.938099 7.086707 6.951816 6.316857 5.917507 36 H 3.308046 7.491184 6.944818 6.618419 6.864413 37 H 4.847517 7.253401 6.811097 7.258408 6.677556 38 H 4.395041 7.052864 6.233819 6.756881 6.976611 39 H 4.303697 5.926371 5.300726 6.031561 5.880851 40 H 6.433725 8.073434 6.518246 6.796413 9.462071 41 H 6.736483 7.790718 6.097977 6.833129 9.400983 42 H 6.654184 8.646464 7.058758 7.563197 9.865219 26 27 28 29 30 26 H 0.000000 27 H 1.753226 0.000000 28 H 4.391232 3.465432 0.000000 29 H 4.278633 3.144363 1.749721 0.000000 30 H 4.904172 4.279585 1.751133 1.756227 0.000000 31 H 4.559562 3.674462 5.415290 3.858464 5.261553 32 H 3.638612 2.349874 3.753635 2.352796 3.929448 33 H 2.924220 2.329677 4.974167 3.822961 5.116961 34 H 5.607203 5.559848 7.107975 5.604592 6.355761 35 H 4.376154 4.801810 6.833206 5.622154 6.276744 36 H 5.484836 5.862641 7.086620 5.822384 6.111886 37 H 6.104350 5.343206 5.332511 3.640135 4.366031 38 H 6.301405 5.949863 5.583588 4.162794 4.201520 39 H 5.600646 4.906016 3.990039 2.532504 2.730627 40 H 8.791515 9.643918 8.855204 8.698651 7.458802 41 H 8.987907 9.561316 8.169569 8.083696 6.659825 42 H 9.170619 9.769166 8.835873 8.415339 7.247885 31 32 33 34 35 31 H 0.000000 32 H 1.747401 0.000000 33 H 1.747668 1.759137 0.000000 34 H 2.869435 4.162172 3.487012 0.000000 35 H 3.323760 4.180909 2.979379 1.748517 0.000000 36 H 4.124049 4.919674 4.239170 1.750181 1.748056 37 H 2.841929 3.248893 4.085322 3.228765 4.341043 38 H 4.098301 4.318725 4.894375 3.441138 4.318127 39 H 3.738136 3.296560 4.401730 4.313870 4.905388 40 H 9.852241 9.584014 9.533350 8.367073 7.938273 41 H 9.750871 9.323299 9.599979 8.600878 8.402507 42 H 9.388750 9.280914 9.387071 7.785562 7.730544 36 37 38 39 40 36 H 0.000000 37 H 3.901261 0.000000 38 H 3.282751 1.743998 0.000000 39 H 4.399944 1.748216 1.751743 0.000000 40 H 6.727149 8.461169 6.805162 7.508642 0.000000 41 H 7.141653 8.014105 6.364694 6.860959 1.776127 42 H 6.267530 7.600869 5.866980 6.791963 1.765866 41 42 41 H 0.000000 42 H 1.759455 0.000000 Interatomic angles: C1-C2-N3=121.4795 C2-N3-C4=119.1757 N3-C4-C5=121.522 C2-C1-C6=121.4273 C1-C6-C7=122.0406 C6-C7-Si8=117.9389 C7-Si8-C9=116.1254 C7-Si8-C10=107.234 C9-Si8-C10=104.2104 C7-Si8-C11=110.0853 C9-Si8-C11=106.5032 C10-Si8-C11=112.6896 C6-C7-Si12=113.8294 Si8-C7-Si12=111.3163 C7-Si12-C13=113.244 C7-Si12-C14=108.7467 C13-Si12-C14=104.9447 C7-Si12-C15=111.0442 C13-Si12-C15=107.4864 C14-Si12-C15=111.2402 C2-N3-C16=119.5814 C4-N3-C16=121.2143 C2-C1-H17=117.8812 C6-C1-H17=120.6824 C1-C2-H18=121.7948 N3-C2-H18=116.7256 N3-C4-H19=117.0107 C5-C4-H19=121.4673 C4-C5-H20=117.2648 C6-C7-H21=104.6991 Si8-C7-H21=103.0308 Si12-C7-H21=104.1382 Si8-C9-H22=106.1902 Si8-C9-H23=114.4328 H22-C9-H23=106.1623 Si8-C9-H24=113.7553 H22-C9-H24=106.302 H23-C9-H24=109.338 Si8-C10-H25=108.7733 Si8-C10-H26=112.1078 H25-C10-H26=106.8675 Si8-C10-H27=113.9558 H25-C10-H27=107.0696 H26-C10-H27=107.7196 Si8-C11-H28=109.6699 Si8-C11-H29=113.5606 H28-C11-H29=107.2349 Si8-C11-H30=111.2408 H28-C11-H30=107.1007 H29-C11-H30=107.7547 Si12-C13-H31=106.9769 Si12-C13-H32=114.3965 H31-C13-H32=106.99 Si12-C13-H33=112.7845 H31-C13-H33=106.95 H32-C13-H33=108.323 Si12-C14-H34=109.4546 Si12-C14-H35=109.8317 H34-C14-H35=106.8158 Si12-C14-H36=116.1211 H34-C14-H36=107.1987 H35-C14-H36=106.9975 Si12-C15-H37=108.3331 Si12-C15-H38=114.6893 H37-C15-H38=106.6797 Si12-C15-H39=112.2383 H37-C15-H39=106.9772 H38-C15-H39=107.52 N3-C16-H40=109.0721 N3-C16-H41=108.9797 H40-C16-H41=110.7378 N3-C16-H42=108.751 H40-C16-H42=109.9006 H41-C16-H42=109.3643 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.721716 1.206855 -0.381177 2 6 0 -3.072076 1.187873 -0.194955 3 7 0 -3.734186 0.038790 0.027085 4 6 0 -3.051512 -1.114552 0.051374 5 6 0 -1.698066 -1.147416 -0.131473 6 6 0 -0.961270 0.026040 -0.349752 7 6 0 0.555712 0.029790 -0.568361 8 14 0 1.564850 1.598743 0.027970 9 6 0 0.734443 3.280198 -0.249230 10 6 0 3.136134 1.681160 -1.012441 11 6 0 1.920706 1.475765 1.871727 12 14 0 1.435577 -1.628828 -0.026476 13 6 0 3.312345 -1.507937 -0.027225 14 6 0 1.032948 -2.972753 -1.294507 15 6 0 0.900627 -2.144403 1.710536 16 6 0 -5.219787 0.063975 0.199004 17 1 0 -1.259682 2.143841 -0.569390 18 1 0 -3.656871 2.083062 -0.218907 19 1 0 -3.613424 -2.007655 0.220445 20 1 0 -1.226188 -2.099234 -0.104838 21 1 0 0.680000 0.055378 -1.659300 22 1 0 1.504471 4.030989 -0.078287 23 1 0 -0.067362 3.505476 0.447572 24 1 0 0.380538 3.431856 -1.267089 25 1 0 3.494510 2.708054 -1.024511 26 1 0 2.957228 1.396811 -2.048045 27 1 0 3.944361 1.067026 -0.637155 28 1 0 2.446259 2.368812 2.203666 29 1 0 2.536014 0.622597 2.138824 30 1 0 0.998942 1.413840 2.448145 31 1 0 3.695272 -2.503037 0.196075 32 1 0 3.718305 -0.836728 0.721713 33 1 0 3.714869 -1.223639 -0.994344 34 1 0 1.492524 -3.910716 -0.987140 35 1 0 1.464922 -2.711603 -2.259413 36 1 0 -0.021136 -3.171486 -1.462018 37 1 0 1.599945 -2.894556 2.075671 38 1 0 -0.088835 -2.586950 1.767562 39 1 0 0.929218 -1.315664 2.412547 40 1 0 -5.675846 0.396458 -0.721376 41 1 0 -5.467855 0.730070 1.010695 42 1 0 -5.557771 -0.930892 0.437280 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5645810 0.3013621 0.2263755 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1419.3865075201 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65603356 A.U. after 10 cycles Convg = 0.5008D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003318 -0.003201465 0.000022459 2 6 0.000081095 0.000314863 -0.000004997 3 7 -0.000545738 -0.001865309 -0.000037113 4 6 0.000059849 0.000277598 0.000059674 5 6 0.000120326 0.000190080 0.000005462 6 6 -0.000288287 0.004474178 0.000128823 7 6 -0.000322041 0.001065644 -0.000189104 8 14 0.000169468 -0.000392576 -0.000421307 9 6 0.000113507 0.000016283 0.000206085 10 6 -0.000014535 0.000148242 -0.000032821 11 6 0.000097970 0.000080000 0.000039015 12 14 0.000549755 -0.001884784 0.000137415 13 6 -0.000210021 0.000103506 -0.000037858 14 6 0.000188553 -0.000106918 -0.000103548 15 6 0.000093929 -0.000093226 -0.000040753 16 6 0.000430190 0.001166417 -0.000037434 17 1 -0.000147621 -0.000007335 0.000040413 18 1 0.000005617 -0.000108379 -0.000001781 19 1 0.000022524 -0.000155676 0.000097129 20 1 -0.000009531 -0.000043365 -0.000018672 21 1 -0.000338717 -0.000054567 0.000167834 22 1 0.000037117 -0.000026689 -0.000082823 23 1 -0.000042997 0.000013469 0.000183964 24 1 0.000078065 0.000104582 0.000142685 25 1 -0.000057445 0.000040905 -0.000040434 26 1 -0.000036003 0.000065765 0.000066709 27 1 0.000089388 0.000066530 -0.000071556 28 1 0.000003251 -0.000012267 -0.000042306 29 1 -0.000143801 0.000098566 0.000264745 30 1 -0.000061548 0.000083740 -0.000180740 31 1 -0.000011183 0.000065087 0.000001795 32 1 0.000150086 -0.000320283 -0.000077697 33 1 0.000077003 -0.000034025 -0.000035642 34 1 -0.000025418 0.000022458 0.000072897 35 1 -0.000010898 0.000011921 -0.000000164 36 1 0.000139556 0.000055188 -0.000088962 37 1 -0.000026532 0.000086997 -0.000033852 38 1 -0.000067971 -0.000072592 0.000078872 39 1 -0.000100752 0.000009215 -0.000059533 40 1 0.000133824 0.000268588 -0.000166508 41 1 -0.000444677 -0.000099110 -0.000019295 42 1 0.000261322 -0.000351260 0.000108921 ------------------------------------------------------------------- Cartesian Forces: Max 0.004474178 RMS 0.000583517 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000015( 1) 3 N 2 0.000020( 2) 1 0.000209( 42) 4 C 3 0.000095( 3) 2 0.000935( 43) 1 0.000862( 82) 0 5 C 4 0.000017( 4) 3 0.000238( 44) 2 0.000333( 83) 0 6 C 1 0.000049( 5) 2 -0.000300( 45) 3 -0.000998( 84) 0 7 C 6 0.000187( 6) 1 0.000291( 46) 2 -0.000820( 85) 0 8 Si 7 -0.000057( 7) 6 -0.001354( 47) 1 0.000704( 86) 0 9 C 8 0.000001( 8) 7 -0.001211( 48) 6 0.001234( 87) 0 10 C 8 -0.000065( 9) 7 0.000734( 49) 6 -0.000718( 88) 0 11 C 8 0.000223( 10) 7 0.000570( 50) 6 -0.000773( 89) 0 12 Si 7 0.000223( 11) 6 0.000628( 51) 1 0.005961( 90) 0 13 C 12 0.000121( 12) 7 0.000053( 52) 6 -0.001098( 91) 0 14 C 12 0.000181( 13) 7 0.001113( 53) 6 0.000098( 92) 0 15 C 12 -0.000118( 14) 7 -0.000471( 54) 6 -0.000195( 93) 0 16 C 3 -0.000145( 15) 2 0.000701( 55) 1 -0.001973( 94) 0 17 H 1 0.000112( 16) 2 -0.000210( 56) 3 -0.000008( 95) 0 18 H 2 -0.000006( 17) 1 0.000003( 57) 6 0.000186( 96) 0 19 H 4 0.000074( 18) 3 -0.000136( 58) 2 0.000280( 97) 0 20 H 5 0.000000( 19) 4 0.000041( 59) 3 0.000078( 98) 0 21 H 7 0.000054( 20) 6 -0.000397( 60) 1 0.000655( 99) 0 22 H 9 0.000024( 21) 8 -0.000152( 61) 7 0.000106( 100) 0 23 H 9 0.000164( 22) 8 0.000098( 62) 7 -0.000151( 101) 0 24 H 9 -0.000091( 23) 8 0.000028( 63) 7 0.000320( 102) 0 25 H 10 0.000073( 24) 8 0.000000( 64) 7 0.000070( 103) 0 26 H 10 -0.000068( 25) 8 -0.000133( 65) 7 0.000069( 104) 0 27 H 10 0.000130( 26) 8 -0.000053( 66) 7 -0.000003( 105) 0 28 H 11 0.000011( 27) 8 -0.000028( 67) 7 -0.000079( 106) 0 29 H 11 -0.000233( 28) 8 0.000336( 68) 7 -0.000262( 107) 0 30 H 11 -0.000137( 29) 8 0.000288( 69) 7 -0.000139( 108) 0 31 H 13 -0.000002( 30) 12 0.000018( 70) 7 -0.000129( 109) 0 32 H 13 -0.000313( 31) 12 0.000351( 71) 7 -0.000113( 110) 0 33 H 13 0.000018( 32) 12 0.000046( 72) 7 -0.000164( 111) 0 34 H 14 -0.000044( 33) 12 -0.000020( 73) 7 0.000129( 112) 0 35 H 14 -0.000006( 34) 12 -0.000031( 74) 7 -0.000004( 113) 0 36 H 14 -0.000082( 35) 12 0.000158( 75) 7 -0.000246( 114) 0 37 H 15 0.000029( 36) 12 0.000087( 76) 7 0.000161( 115) 0 38 H 15 0.000055( 37) 12 -0.000171( 77) 7 -0.000146( 116) 0 39 H 15 0.000073( 38) 12 -0.000179( 78) 7 -0.000055( 117) 0 40 H 16 -0.000336( 39) 3 -0.000142( 79) 2 0.000006( 118) 0 41 H 16 0.000155( 40) 3 -0.000115( 80) 2 0.000819( 119) 0 42 H 16 0.000257( 41) 3 0.000051( 81) 2 -0.000713( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.005961137 RMS 0.000692760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 22 out of a maximum of 130 on scan point 7 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 17 16 18 19 20 22 21 Trust test=-8.11D-02 RLast= 7.86D-02 DXMaxT set to 5.00D-02 Eigenvalues --- 0.00010 0.00138 0.00226 0.00290 0.00423 Eigenvalues --- 0.00554 0.00785 0.02085 0.03568 0.03926 Eigenvalues --- 0.04187 0.06685 0.07563 0.07651 0.07771 Eigenvalues --- 0.07852 0.07990 0.08083 0.08108 0.08260 Eigenvalues --- 0.08419 0.08602 0.08723 0.09174 0.09532 Eigenvalues --- 0.09698 0.10723 0.12925 0.13298 0.15749 Eigenvalues --- 0.16791 0.17562 0.17813 0.18322 0.18493 Eigenvalues --- 0.18670 0.19304 0.19610 0.19866 0.20111 Eigenvalues --- 0.20484 0.20594 0.21264 0.21778 0.22207 Eigenvalues --- 0.23052 0.24294 0.26013 0.26798 0.28276 Eigenvalues --- 0.29929 0.30111 0.30201 0.30616 0.31108 Eigenvalues --- 0.31418 0.31467 0.31726 0.32271 0.32448 Eigenvalues --- 0.32577 0.32812 0.33124 0.33569 0.33717 Eigenvalues --- 0.33765 0.34104 0.34237 0.34440 0.35111 Eigenvalues --- 0.35135 0.35604 0.36222 0.36405 0.37608 Eigenvalues --- 0.37667 0.38324 0.38333 0.38354 0.38404 Eigenvalues --- 0.38437 0.38495 0.38519 0.38539 0.38575 Eigenvalues --- 0.38617 0.38754 0.38949 0.39174 0.39289 Eigenvalues --- 0.39411 0.39514 0.39793 0.39959 0.40441 Eigenvalues --- 0.40719 0.41012 0.41182 0.41254 0.41319 Eigenvalues --- 0.41621 0.43880 0.44664 0.45838 0.47269 Eigenvalues --- 0.48372 0.49077 0.49671 0.51844 0.56234 Eigenvalues --- 0.57990 0.60145 0.61836 0.75887 0.83805 Eigenvalues --- 0.92438 2.11744 3.46839 24.160071000.00000 RFO step: Lambda=-1.82459432D-04. Quartic linear search produced a step of -0.55590. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.109 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57621 -0.00001 -0.00009 -0.00004 -0.00013 2.57608 r2 2.54102 0.00002 0.00011 0.00004 0.00015 2.54117 r3 2.53310 0.00010 -0.00012 -0.00007 -0.00019 2.53291 r4 2.58162 0.00002 0.00011 0.00008 0.00018 2.58181 r5 2.65477 0.00005 0.00011 0.00013 0.00024 2.65501 r6 2.89630 0.00019 -0.00012 0.00008 -0.00003 2.89627 r7 3.70096 -0.00006 0.00034 0.00013 0.00047 3.70143 r8 3.58237 0.00000 -0.00020 0.00002 -0.00019 3.58218 r9 3.56462 -0.00007 -0.00002 -0.00007 -0.00009 3.56453 r10 3.55610 0.00022 0.00019 0.00026 0.00045 3.55655 r11 3.69286 0.00022 -0.00033 -0.00033 -0.00066 3.69221 r12 3.55393 0.00012 0.00008 0.00012 0.00020 3.55412 r13 3.57361 0.00018 0.00007 0.00017 0.00024 3.57385 r14 3.57013 -0.00012 0.00003 0.00008 0.00012 3.57025 r15 2.82652 -0.00014 -0.00002 -0.00003 -0.00005 2.82647 r16 2.00600 0.00011 0.00004 0.00013 0.00018 2.00617 r17 2.02114 -0.00001 0.00003 0.00002 0.00005 2.02119 r18 2.01941 0.00007 -0.00001 0.00000 -0.00001 2.01940 r19 2.00822 0.00000 0.00003 0.00002 0.00005 2.00827 r20 2.07548 0.00005 -0.00011 -0.00009 -0.00020 2.07528 r21 2.05785 0.00002 0.00005 0.00003 0.00008 2.05793 r22 2.05205 0.00016 -0.00001 0.00009 0.00008 2.05213 r23 2.05649 -0.00009 -0.00002 -0.00006 -0.00007 2.05642 r24 2.05545 0.00007 0.00001 0.00005 0.00006 2.05551 r25 2.05741 -0.00007 -0.00002 0.00000 -0.00002 2.05739 r26 2.04513 0.00013 0.00009 0.00003 0.00012 2.04525 r27 2.05618 0.00001 0.00003 0.00005 0.00008 2.05625 r28 2.05089 -0.00023 -0.00012 -0.00020 -0.00032 2.05057 r29 2.05776 -0.00014 -0.00003 -0.00005 -0.00008 2.05767 r30 2.05861 0.00000 0.00001 0.00003 0.00004 2.05865 r31 2.04949 -0.00031 -0.00006 -0.00028 -0.00034 2.04915 r32 2.05118 0.00002 0.00004 0.00014 0.00018 2.05136 r33 2.05751 -0.00004 0.00001 0.00000 0.00001 2.05752 r34 2.05785 -0.00001 0.00000 -0.00003 -0.00003 2.05781 r35 2.05159 -0.00008 0.00000 0.00002 0.00002 2.05161 r36 2.05720 0.00003 -0.00002 -0.00002 -0.00004 2.05716 r37 2.05115 0.00005 0.00008 0.00005 0.00014 2.05128 r38 2.05316 0.00007 -0.00005 0.00003 -0.00002 2.05314 r39 2.04023 -0.00034 -0.00006 -0.00012 -0.00018 2.04005 r40 2.03886 0.00016 0.00009 0.00012 0.00021 2.03907 r41 2.03597 0.00026 -0.00001 0.00002 0.00001 2.03598 a1 2.12022 0.00021 -0.00003 0.00001 -0.00002 2.12020 a2 2.08001 0.00093 0.00006 0.00005 0.00011 2.08012 a3 2.12096 0.00024 -0.00002 -0.00003 -0.00005 2.12091 a4 2.11931 -0.00030 -0.00006 -0.00009 -0.00014 2.11916 a5 2.13001 0.00029 -0.00010 -0.00013 -0.00024 2.12977 a6 2.05842 -0.00135 -0.00026 -0.00148 -0.00174 2.05668 a7 2.02677 -0.00121 0.00055 -0.00098 -0.00043 2.02634 a8 1.87159 0.00073 -0.00026 0.00009 -0.00017 1.87141 a9 1.92135 0.00057 0.00042 0.00088 0.00130 1.92265 a10 1.98670 0.00063 0.00040 0.00054 0.00094 1.98764 a11 1.97648 0.00005 -0.00062 0.00013 -0.00049 1.97599 a12 1.89799 0.00111 -0.00011 0.00040 0.00029 1.89828 a13 1.93809 -0.00047 0.00002 -0.00074 -0.00072 1.93736 a14 2.08709 0.00070 -0.00033 -0.00012 -0.00046 2.08663 a15 2.05742 -0.00021 0.00008 -0.00008 0.00000 2.05741 a16 2.12572 0.00000 0.00011 0.00003 0.00014 2.12587 a17 2.04222 -0.00014 0.00004 0.00000 0.00003 2.04226 a18 2.04666 0.00004 0.00001 -0.00001 0.00001 2.04666 a19 1.82734 -0.00040 0.00048 0.00026 0.00074 1.82809 a20 1.85337 -0.00015 -0.00033 -0.00002 -0.00034 1.85302 a21 1.99723 0.00010 -0.00029 -0.00068 -0.00097 1.99626 a22 1.98540 0.00003 0.00033 0.00045 0.00078 1.98619 a23 1.89845 0.00000 0.00021 0.00003 0.00024 1.89870 a24 1.95665 -0.00013 0.00011 -0.00033 -0.00022 1.95643 a25 1.98890 -0.00005 -0.00036 0.00028 -0.00007 1.98883 a26 1.91410 -0.00003 -0.00057 -0.00063 -0.00120 1.91290 a27 1.98201 0.00034 0.00081 0.00122 0.00203 1.98404 a28 1.94152 0.00029 -0.00006 -0.00020 -0.00027 1.94125 a29 1.86710 0.00002 0.00007 -0.00022 -0.00015 1.86695 a30 1.99660 0.00035 0.00054 0.00122 0.00176 1.99835 a31 1.96846 0.00005 -0.00048 -0.00077 -0.00125 1.96721 a32 1.91034 -0.00002 0.00031 0.00002 0.00033 1.91067 a33 1.91693 -0.00003 -0.00040 0.00002 -0.00038 1.91655 a34 2.02670 0.00016 0.00007 -0.00007 0.00000 2.02670 a35 1.89077 0.00009 0.00016 0.00042 0.00058 1.89135 a36 2.00171 -0.00017 -0.00096 -0.00064 -0.00160 2.00011 a37 1.95893 -0.00018 0.00074 0.00021 0.00094 1.95987 a38 1.90367 -0.00014 -0.00013 -0.00021 -0.00034 1.90332 a39 1.90206 -0.00012 0.00011 0.00016 0.00027 1.90233 a40 1.89806 0.00005 -0.00002 0.00001 -0.00001 1.89805 d1 -0.01258 0.00086 0.00002 0.00022 0.00024 -0.01234 d2 0.01105 0.00033 -0.00007 -0.00001 -0.00007 0.01098 d3 0.00030 -0.00100 0.00034 0.00003 0.00037 0.00068 d4 3.13294 -0.00082 0.00110 -0.00012 0.00098 3.13392 d6 5.60336 0.00123 0.00477 0.00246 0.00724 5.61060 d7 3.57874 -0.00072 0.00350 0.00169 0.00519 3.58393 d8 1.43340 -0.00077 0.00360 0.00121 0.00481 1.43821 d10 3.31083 -0.00110 -0.00207 -0.00171 -0.00377 3.30706 d11 1.28203 0.00010 -0.00100 -0.00155 -0.00255 1.27948 d12 5.42339 -0.00020 -0.00075 -0.00125 -0.00199 5.42140 d13 3.16254 -0.00197 -0.00199 -0.00341 -0.00540 3.15714 d14 3.12295 -0.00001 -0.00038 -0.00019 -0.00056 3.12238 d15 3.14296 0.00019 0.00030 0.00008 0.00038 3.14333 d16 3.15242 0.00028 -0.00014 0.00005 -0.00009 3.15233 d17 3.14785 0.00008 -0.00031 -0.00020 -0.00052 3.14734 d18 4.85331 0.00065 0.00099 0.00195 0.00293 4.85624 d19 3.36020 0.00011 -0.00686 0.00072 -0.00614 3.35406 d20 1.32234 -0.00015 -0.00666 0.00065 -0.00600 1.31633 d21 5.39455 0.00032 -0.00690 0.00084 -0.00606 5.38849 d22 2.72616 0.00007 -0.00078 0.00170 0.00092 2.72708 d23 0.66736 0.00007 -0.00107 0.00184 0.00077 0.66814 d24 4.80936 0.00000 -0.00084 0.00193 0.00109 4.81045 d25 3.18102 -0.00008 -0.00211 -0.00778 -0.00988 3.17113 d26 1.08761 -0.00026 -0.00220 -0.00812 -0.01032 1.07729 d27 5.24561 -0.00014 -0.00279 -0.00872 -0.01151 5.23410 d28 3.23222 -0.00013 0.00286 -0.00427 -0.00142 3.23080 d29 1.16767 -0.00011 0.00243 -0.00482 -0.00239 1.16528 d30 5.27972 -0.00016 0.00248 -0.00502 -0.00254 5.27719 d31 3.17202 0.00013 0.00579 0.00332 0.00910 3.18112 d32 1.13048 0.00000 0.00581 0.00321 0.00902 1.13951 d33 5.29256 -0.00025 0.00631 0.00339 0.00971 5.30227 d34 3.41023 0.00016 0.01101 0.00406 0.01507 3.42530 d35 1.33293 -0.00015 0.01166 0.00421 0.01587 1.34880 d36 5.46783 -0.00006 0.01161 0.00449 0.01610 5.48393 d37 1.12115 0.00001 -0.01945 -0.02621 -0.04566 1.07549 d38 5.29241 0.00082 -0.01955 -0.02614 -0.04569 5.24672 d39 3.21291 -0.00071 -0.02009 -0.02715 -0.04725 3.16566 d5 6.83888 0.00070 0.00143 0.00117 0.00260 6.84147 d9 2.87979 0.00596 0.00000 0.00000 0.00000 2.87979 Item Value Threshold Converged? Maximum Force 0.001973 0.002500 YES RMS Force 0.000431 0.001667 YES Maximum Displacement 0.047248 0.010000 NO RMS Displacement 0.008198 0.006667 NO Predicted change in Energy=-2.147239D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.363204( 1) 3 3 N 2 1.344729( 2) 1 121.478( 42) 4 4 C 3 1.340359( 3) 2 119.182( 43) 1 -0.707( 82) 0 5 5 C 4 1.366235( 4) 3 121.519( 44) 2 0.629( 83) 0 6 6 C 1 1.404972( 5) 2 121.419( 45) 3 0.039( 84) 0 7 7 C 6 1.532639( 6) 1 122.027( 46) 2 179.560( 85) 0 8 8 Si 7 1.958713( 7) 6 117.839( 47) 1 391.988( 86) 0 9 9 C 8 1.895608( 8) 7 116.101( 48) 6 321.464( 87) 0 10 10 C 8 1.886266( 9) 7 107.224( 49) 6 205.344( 88) 0 11 11 C 8 1.882044( 10) 7 110.160( 50) 6 82.403( 89) 0 12 12 Si 7 1.953832( 11) 6 113.883( 51) 1 165.000( 90) 0 13 13 C 12 1.880762( 12) 7 113.216( 52) 6 189.481( 91) 0 14 14 C 12 1.891200( 13) 7 108.764( 53) 6 73.309( 92) 0 15 15 C 12 1.889293( 14) 7 111.003( 54) 6 310.623( 93) 0 16 16 C 3 1.495703( 15) 2 119.555( 55) 1 180.891( 94) 0 17 17 H 1 1.061621( 16) 2 117.881( 56) 3 178.899( 95) 0 18 18 H 2 1.069569( 17) 1 121.803( 57) 6 180.100( 96) 0 19 19 H 4 1.068623( 18) 3 117.013( 58) 2 180.615( 97) 0 20 20 H 5 1.062729( 19) 4 117.265( 59) 3 180.329( 98) 0 21 21 H 7 1.098189( 20) 6 104.742( 60) 1 278.242( 99) 0 22 22 H 9 1.089012( 21) 8 106.170( 61) 7 192.173(100) 0 23 23 H 9 1.085942( 22) 8 114.377( 62) 7 75.420(101) 0 24 24 H 9 1.088210( 23) 8 113.800( 63) 7 308.738(102) 0 25 25 H 10 1.087731( 24) 8 108.787( 64) 7 156.250(103) 0 26 26 H 10 1.088723( 25) 8 112.095( 65) 7 38.281(104) 0 27 27 H 10 1.082297( 26) 8 113.952( 66) 7 275.618(105) 0 28 28 H 11 1.088123( 27) 8 109.601( 67) 7 181.693(106) 0 29 29 H 11 1.085112( 28) 8 113.677( 68) 7 61.724(107) 0 30 30 H 11 1.088874( 29) 8 111.226( 69) 7 299.892(108) 0 31 31 H 13 1.089390( 30) 12 106.968( 70) 7 185.111(109) 0 32 32 H 13 1.084365( 31) 12 114.497( 71) 7 66.766(110) 0 33 33 H 13 1.085531( 32) 12 112.713( 72) 7 302.361(111) 0 34 34 H 14 1.088793( 33) 12 109.473( 73) 7 182.265(112) 0 35 35 H 14 1.088948( 34) 12 109.810( 74) 7 65.289(113) 0 36 36 H 14 1.085667( 35) 12 116.121( 75) 7 303.797(114) 0 37 37 H 15 1.088600( 36) 12 108.366( 76) 7 196.255(115) 0 38 38 H 15 1.085491( 37) 12 114.598( 77) 7 77.280(116) 0 39 39 H 15 1.086473( 38) 12 112.292( 78) 7 314.206(117) 0 40 40 H 16 1.079550( 39) 3 109.052( 79) 2 61.621(118) 0 41 41 H 16 1.079028( 40) 3 108.995( 80) 2 300.615(119) 0 42 42 H 16 1.077395( 41) 3 108.750( 81) 2 181.379(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.363204 3 7 0 1.146835 0.000000 2.065390 4 6 0 2.315219 -0.014437 1.408707 5 6 0 2.367248 -0.016354 0.043465 6 6 0 1.198970 -0.000814 -0.732405 7 6 0 1.215243 -0.010798 -2.264925 8 14 0 -0.247035 0.895747 -3.201129 9 6 0 -1.969395 0.715606 -2.430186 10 6 0 -0.408841 0.088785 -4.898371 11 6 0 0.096537 2.743197 -3.305902 12 14 0 2.947654 0.452278 -3.040664 13 6 0 2.880887 0.711677 -4.902255 14 6 0 4.132410 -1.001150 -2.794622 15 6 0 3.634827 2.033354 -2.267734 16 6 0 1.096723 -0.020227 3.560117 17 1 0 -0.938214 -0.018024 -0.496456 18 1 0 -0.908988 -0.000966 1.926868 19 1 0 3.204715 -0.024159 2.000870 20 1 0 3.329613 -0.033586 -0.407034 21 1 0 1.069461 -1.064176 -2.539078 22 1 0 -2.674885 1.080087 -3.175427 23 1 0 -2.128256 1.319688 -1.541862 24 1 0 -2.251291 -0.314406 -2.220871 25 1 0 -1.420150 0.246781 -5.266405 26 1 0 -0.252379 -0.987824 -4.856531 27 1 0 0.266483 0.491068 -5.642329 28 1 0 -0.734651 3.241584 -3.800621 29 1 0 0.995431 2.988405 -3.862078 30 1 0 0.189028 3.183821 -2.314467 31 1 0 3.904858 0.871701 -5.237882 32 1 0 2.306007 1.576127 -5.215441 33 1 0 2.506257 -0.157746 -5.433416 34 1 0 5.113773 -0.739961 -3.187275 35 1 0 3.784071 -1.861658 -3.363826 36 1 0 4.274145 -1.334310 -1.771104 37 1 0 4.430155 2.410646 -2.908167 38 1 0 4.065766 1.903104 -1.280001 39 1 0 2.885574 2.816976 -2.197168 40 1 0 0.607487 -0.926385 3.884082 41 1 0 0.558550 0.848989 3.905279 42 1 0 2.104234 0.007457 3.940820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363204 0.000000 3 N 2.362428 1.344729 0.000000 4 C 2.710149 2.315711 1.340359 0.000000 5 C 2.367704 2.710321 2.361749 1.366235 0.000000 6 C 1.404972 2.414354 2.798281 2.414656 1.402530 7 C 2.570373 3.826258 4.330869 3.834780 2.579887 8 Si 3.333259 4.657953 5.521002 5.352026 4.265419 9 C 3.208802 4.333637 5.516628 5.798964 5.045908 10 C 4.916205 6.275536 7.135964 6.870983 5.669169 11 C 4.296910 5.416179 6.122012 5.895306 4.897908 12 Si 4.258974 5.318578 5.433166 4.518264 3.173065 13 C 5.730453 6.932674 7.215365 6.377732 5.025336 14 C 5.088126 5.946985 5.791000 4.684417 3.484302 15 C 4.742269 5.525414 5.394497 4.410333 3.339116 16 C 3.725271 2.455532 1.495703 2.472515 3.739130 17 H 1.061621 2.083004 3.303152 3.770211 3.349268 18 H 2.130512 1.069569 2.060484 3.265606 3.779043 19 H 3.778130 3.267629 2.059033 1.068623 2.129049 20 H 3.354568 3.771100 3.298262 2.079971 1.062729 21 H 2.953495 4.183781 4.726477 4.270699 3.074363 22 H 4.290097 5.377803 6.575583 6.863921 6.081657 23 H 2.940814 3.835421 5.047778 5.498202 4.950538 24 H 3.177960 4.244144 5.478882 5.840962 5.152374 25 H 5.460105 6.784500 7.772100 7.653649 6.527507 26 H 4.962397 6.302745 7.130680 6.840560 5.640582 27 H 5.669924 7.027777 7.773359 7.360025 6.082676 28 H 5.048990 6.141064 6.961174 6.858607 5.917173 29 H 4.983683 6.101231 6.639907 6.208066 5.115049 30 H 3.940711 4.868029 5.498842 5.348979 4.532726 31 H 6.591145 7.718945 7.855211 6.891251 5.571850 32 H 5.916305 7.147056 7.539122 6.812439 5.495074 33 H 5.985668 7.245706 7.622664 6.846290 5.480470 34 H 6.070992 6.885134 6.623793 5.429672 4.301708 35 H 5.394469 6.334807 6.316421 5.324174 4.125793 36 H 4.815133 5.465582 5.126319 3.961143 2.943795 37 H 5.821934 6.609243 6.428660 5.384179 4.342585 38 H 4.668047 5.209491 4.830487 3.737718 2.884588 39 H 4.592324 5.379418 5.397033 4.620015 3.649227 40 H 4.038975 2.753553 2.111096 3.142527 4.321488 41 H 4.035339 2.737683 2.109988 3.172422 4.351300 42 H 4.467428 3.327455 2.105684 2.540981 3.906292 6 7 8 9 10 6 C 0.000000 7 C 1.532639 0.000000 8 Si 2.998224 1.958713 0.000000 9 C 3.665276 3.270610 1.895608 0.000000 10 C 4.466358 3.095578 1.886266 2.986666 0.000000 11 C 3.920183 3.149542 1.882044 3.024249 3.136442 12 Si 2.931083 1.953832 3.229311 4.961794 3.853473 13 C 4.552377 3.201851 3.565334 5.443930 3.348181 14 C 3.722699 3.125899 4.789886 6.349181 5.122175 15 C 3.525404 3.167483 4.151413 5.759354 5.201235 16 C 4.293783 5.826255 6.954074 6.769509 8.592126 17 H 2.150238 2.786559 2.937339 2.311030 4.434919 18 H 3.393408 4.699318 5.247727 4.541130 6.844129 19 H 3.390333 4.706931 6.310437 6.852221 7.789100 20 H 2.155593 2.814754 4.632822 5.721357 5.844923 21 H 2.100376 1.098189 2.452096 3.523369 3.013464 22 H 4.705683 4.141514 2.434974 1.089012 3.014328 23 H 3.670064 3.670421 2.543990 1.085942 3.967072 24 H 3.770699 3.480082 2.538192 1.088210 3.275087 25 H 5.241969 4.002564 2.462259 2.926705 1.087731 26 H 4.482077 3.134472 2.507633 3.425926 1.088723 27 H 5.021836 3.543850 2.527236 3.920132 1.082297 28 H 4.864769 4.091263 2.469840 3.127819 3.354303 29 H 4.332633 3.405059 2.521863 4.000766 3.384328 30 H 3.696593 3.355765 2.492309 3.280894 4.075936 31 H 5.327517 4.105034 4.624625 6.512632 4.397297 32 H 4.879537 3.523300 3.322408 5.174670 3.111771 33 H 4.881919 3.424565 3.697779 5.460183 2.974028 34 H 4.679574 4.071971 5.604819 7.270704 5.840714 35 H 4.131570 3.351440 4.886673 6.373096 4.872327 36 H 3.509104 3.369336 5.240152 6.604418 5.808214 37 H 4.581444 4.075881 4.925124 6.637459 5.724319 38 H 3.484722 3.571916 4.827604 6.257496 6.033777 39 H 3.595845 3.284951 3.809501 5.295355 5.058922 40 H 4.745365 6.246436 7.365500 7.014729 8.899156 41 H 4.758194 6.264335 7.152076 6.822493 8.889208 42 H 4.760105 6.269124 7.571325 7.595106 9.189856 11 12 13 14 15 11 C 0.000000 12 Si 3.667087 0.000000 13 C 3.798423 1.880762 0.000000 14 C 5.528997 1.891200 2.990352 0.000000 15 C 3.755151 1.889293 3.042359 3.119842 0.000000 16 C 7.468540 6.871646 8.679324 7.110578 6.680046 17 H 4.072841 4.668420 5.876143 5.653259 5.315852 18 H 5.993613 6.305196 7.842700 6.979150 6.509946 19 H 6.743950 5.070517 6.949781 4.981152 4.758082 20 H 5.154293 2.705174 4.578622 2.698377 2.797785 21 H 4.003834 2.465528 3.466919 3.074237 4.031057 22 H 3.234770 5.659085 5.829602 7.128522 6.445548 23 H 3.176148 5.363177 6.062460 6.793499 5.852293 24 H 4.004813 5.318730 5.880639 6.446119 6.337235 25 H 3.517955 4.906512 4.341389 6.204673 6.143017 26 H 4.055454 3.951135 3.564793 4.845412 5.562351 27 H 3.249593 3.736153 2.726075 5.028076 5.011215 28 H 1.088123 4.681574 4.548202 6.534609 4.785593 29 H 1.085112 3.304215 3.133751 5.186198 3.228074 30 H 1.088874 3.949519 4.478196 5.770164 3.633082 31 H 4.662440 2.433089 1.089390 3.086887 3.200645 32 H 3.144860 2.530692 1.084365 3.979758 3.265546 33 H 4.329958 2.508430 1.085531 3.212311 4.011998 34 H 6.108938 2.476894 3.167679 1.088793 3.274769 35 H 5.899657 2.481598 3.131224 1.088948 4.049050 36 H 6.036064 2.561885 3.991408 1.085667 3.463600 37 H 4.364519 2.459791 3.043536 3.426645 1.088600 38 H 4.534843 2.540671 3.993014 3.276158 1.085491 39 H 3.002243 2.511401 3.427798 4.060743 1.086473 40 H 8.088434 7.438360 9.222327 7.552202 7.467910 41 H 7.470114 7.356040 9.109596 7.815635 6.998020 42 H 8.001880 7.046300 8.905003 7.106121 6.707691 16 17 18 19 20 16 C 0.000000 17 H 4.538365 0.000000 18 H 2.586647 2.423561 0.000000 19 H 2.622002 4.837411 4.114434 0.000000 20 H 4.552391 4.268792 4.838792 2.411160 0.000000 21 H 6.187952 3.049180 4.998935 5.123678 3.273532 22 H 7.797645 3.376205 5.506404 7.910949 6.705092 23 H 6.182721 2.073293 3.906767 6.541977 5.736507 24 H 6.686969 2.187606 4.370786 6.904734 5.874977 25 H 9.182234 4.801541 7.215667 8.618357 6.800907 26 H 8.578827 4.518975 6.886184 7.739774 5.791309 27 H 9.253958 5.309471 7.675714 8.204704 6.088214 28 H 8.256742 4.645857 6.583969 7.735696 6.225867 29 H 8.009438 4.909685 6.787860 6.952024 5.149579 30 H 6.752819 3.850668 5.416404 6.165034 4.883982 31 H 9.278251 6.835794 8.675731 7.327503 4.948489 32 H 9.001174 5.944334 7.989743 7.446056 5.172980 33 H 9.104358 6.021418 8.115557 7.468220 5.094885 34 H 7.885557 6.662451 7.935630 5.574381 3.378155 35 H 7.652039 5.824155 7.312895 5.700178 3.505852 36 H 6.343875 5.525036 6.505204 4.133760 2.108248 37 H 7.672001 6.366645 7.596044 5.615036 3.666214 38 H 5.995095 5.417056 6.217529 3.901266 2.248280 39 H 6.663035 5.054800 6.272732 5.079117 3.395210 40 H 1.079550 4.733225 2.643252 3.332581 5.159529 41 H 1.079028 4.729406 2.605801 3.375107 5.201324 42 H 1.077395 5.380200 3.624303 2.230574 4.517419 21 22 23 24 25 21 H 0.000000 22 H 4.361529 0.000000 23 H 4.111282 1.739180 0.000000 24 H 3.419182 1.742188 1.773825 0.000000 25 H 3.918557 2.577004 3.940147 3.206400 0.000000 26 H 2.669022 3.601514 4.453151 3.375773 1.748124 27 H 3.562826 3.883838 4.820292 4.323696 1.745201 28 H 4.835895 2.971101 3.276859 4.176227 3.404009 29 H 4.263710 4.193374 4.233844 4.913585 3.914545 30 H 4.344087 3.656357 3.072737 4.266322 4.464257 31 H 4.366995 6.898562 7.089409 6.957541 5.361628 32 H 3.957672 5.405275 5.763994 5.771527 3.956514 33 H 3.356068 5.785756 6.229423 5.742756 3.950722 34 H 4.108739 7.998495 7.706914 7.440377 6.927380 35 H 2.947082 7.099822 6.956732 6.334503 5.928680 36 H 3.306471 7.489356 6.934478 6.619955 6.866001 37 H 4.848183 7.233492 6.787468 7.248448 6.668558 38 H 4.400894 7.050275 6.226946 6.760754 6.980695 39 H 4.298664 5.906986 5.273499 6.016103 5.879233 40 H 6.441226 8.039686 6.478425 6.768868 9.445583 41 H 6.741733 7.787484 6.091948 6.839474 9.402004 42 H 6.648926 8.638951 7.049519 7.552524 9.861619 26 27 28 29 30 26 H 0.000000 27 H 1.753231 0.000000 28 H 4.385821 3.458251 0.000000 29 H 4.284432 3.152356 1.749589 0.000000 30 H 4.905053 4.281539 1.750763 1.756010 0.000000 31 H 4.570107 3.680521 5.404360 3.852017 5.263045 32 H 3.639780 2.349307 3.744471 2.354512 3.934708 33 H 2.938009 2.341194 4.972419 3.827526 5.124788 34 H 5.625250 5.571261 7.101617 5.596143 6.356962 35 H 4.391433 4.806280 6.830280 5.616750 6.283498 36 H 5.489019 5.863424 7.081369 5.814464 6.115303 37 H 6.105067 5.338219 5.306803 3.611243 4.351716 38 H 6.308360 5.954688 5.584716 4.155954 4.211823 39 H 5.603165 4.913107 3.982133 2.524669 2.723912 40 H 8.783021 9.637321 8.844657 8.687869 7.449222 41 H 8.988927 9.558778 8.171766 8.068445 6.653813 42 H 9.161746 9.769747 8.857129 8.426192 7.272270 31 32 33 34 35 31 H 0.000000 32 H 1.747296 0.000000 33 H 1.747593 1.758957 0.000000 34 H 2.874704 4.166686 3.490454 0.000000 35 H 3.316313 4.175107 2.969736 1.748566 0.000000 36 H 4.125701 4.920129 4.233469 1.750361 1.747865 37 H 2.841102 3.245295 4.083492 3.235979 4.344840 38 H 4.093227 4.323350 4.891833 3.423713 4.312206 39 H 3.750863 3.314449 4.412046 4.312422 4.904896 40 H 9.864887 9.588996 9.540016 8.387220 7.968538 41 H 9.736307 9.315034 9.592617 8.577828 8.401874 42 H 9.393494 9.291854 9.384307 7.773396 7.724849 36 37 38 39 40 36 H 0.000000 37 H 3.916879 0.000000 38 H 3.281076 1.743933 0.000000 39 H 4.398049 1.748243 1.751916 0.000000 40 H 6.752179 8.478397 6.828870 7.495601 0.000000 41 H 7.126974 7.990690 6.348137 6.821134 1.776175 42 H 6.255792 7.621932 5.890506 6.795497 1.765087 41 42 41 H 0.000000 42 H 1.760277 0.000000 Interatomic angles: C1-C2-N3=121.4784 C2-N3-C4=119.1819 N3-C4-C5=121.5193 C2-C1-C6=121.4192 C1-C6-C7=122.027 C6-C7-Si8=117.8391 C7-Si8-C9=116.1005 C7-Si8-C10=107.2241 C9-Si8-C10=104.3206 C7-Si8-C11=110.16 C9-Si8-C11=106.3673 C10-Si8-C11=112.6757 C6-C7-Si12=113.8833 Si8-C7-Si12=111.2527 C7-Si12-C13=113.2161 C7-Si12-C14=108.7636 C13-Si12-C14=104.8926 C7-Si12-C15=111.0028 C13-Si12-C15=107.6036 C14-Si12-C15=111.2271 C2-N3-C16=119.5552 C4-N3-C16=121.2431 C2-C1-H17=117.8812 C6-C1-H17=120.6897 C1-C2-H18=121.8031 N3-C2-H18=116.7185 N3-C4-H19=117.0127 C5-C4-H19=121.468 C4-C5-H20=117.2651 C6-C7-H21=104.7416 Si8-C7-H21=103.0334 Si12-C7-H21=104.2365 Si8-C9-H22=106.1705 Si8-C9-H23=114.3773 H22-C9-H23=106.1913 Si8-C9-H24=113.8 H22-C9-H24=106.2962 H23-C9-H24=109.3468 Si8-C10-H25=108.7874 Si8-C10-H26=112.0949 H25-C10-H26=106.8732 Si8-C10-H27=113.9516 H25-C10-H27=107.0716 H26-C10-H27=107.7162 Si8-C11-H28=109.601 Si8-C11-H29=113.6769 H28-C11-H29=107.2324 Si8-C11-H30=111.2256 H28-C11-H30=107.0681 H29-C11-H30=107.7508 Si12-C13-H31=106.9681 Si12-C13-H32=114.4971 H31-C13-H32=106.9917 Si12-C13-H33=112.7126 H31-C13-H33=106.9351 H32-C13-H33=108.3128 Si12-C14-H34=109.4734 Si12-C14-H35=109.81 H34-C14-H35=106.821 Si12-C14-H36=116.1213 H34-C14-H36=107.2135 H35-C14-H36=106.9809 Si12-C15-H37=108.3664 Si12-C15-H38=114.5979 H37-C15-H38=106.6705 Si12-C15-H39=112.2923 H37-C15-H39=106.9819 H38-C15-H39=107.531 N3-C16-H40=109.0523 N3-C16-H41=108.9953 H40-C16-H41=110.7412 N3-C16-H42=108.7504 H40-C16-H42=109.8354 H41-C16-H42=109.4312 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.722189 1.203923 -0.387491 2 6 0 -3.072407 1.184244 -0.200812 3 7 0 -3.733402 0.035128 0.024834 4 6 0 -3.049763 -1.117447 0.052620 5 6 0 -1.696218 -1.149633 -0.130349 6 6 0 -0.960799 0.023645 -0.353213 7 6 0 0.556271 0.028449 -0.571066 8 14 0 1.561378 1.599341 0.027776 9 6 0 0.721755 3.277886 -0.238401 10 6 0 3.129151 1.690969 -1.017065 11 6 0 1.923737 1.473853 1.870340 12 14 0 1.438965 -1.627201 -0.025969 13 6 0 3.315670 -1.503940 -0.033154 14 6 0 1.035609 -2.975924 -1.288858 15 6 0 0.906526 -2.137494 1.713439 16 6 0 -5.218115 0.060974 0.203959 17 1 0 -1.261111 2.140787 -0.579146 18 1 0 -3.658179 2.078756 -0.227207 19 1 0 -3.610831 -2.010525 0.224576 20 1 0 -1.223373 -2.100900 -0.100340 21 1 0 0.681880 0.055046 -1.661723 22 1 0 1.487648 4.031563 -0.061417 23 1 0 -0.081714 3.492879 0.459801 24 1 0 0.367548 3.435395 -1.255224 25 1 0 3.484483 2.718984 -1.026162 26 1 0 2.947749 1.410139 -2.053185 27 1 0 3.940395 1.077658 -0.646797 28 1 0 2.455706 2.364279 2.199218 29 1 0 2.534608 0.617578 2.136984 30 1 0 1.003737 1.418775 2.450179 31 1 0 3.700409 -2.497496 0.193984 32 1 0 3.724736 -0.828241 0.709774 33 1 0 3.713674 -1.225021 -1.003810 34 1 0 1.489143 -3.914610 -0.974781 35 1 0 1.473282 -2.721533 -2.252982 36 1 0 -0.018662 -3.170094 -1.460564 37 1 0 1.615483 -2.874380 2.086839 38 1 0 -0.076335 -2.594843 1.769176 39 1 0 0.919388 -1.303529 2.409686 40 1 0 -5.675476 0.437110 -0.698687 41 1 0 -5.459381 0.691266 1.045877 42 1 0 -5.561160 -0.941921 0.397095 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5647076 0.3014756 0.2264836 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1419.5282932256 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65605044 A.U. after 10 cycles Convg = 0.6479D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000225 -0.003501158 0.000058326 2 6 0.000089896 0.000311635 -0.000011051 3 7 -0.000558043 -0.001750032 -0.000015575 4 6 0.000059393 0.000290613 0.000046915 5 6 0.000161128 0.000162573 0.000043714 6 6 -0.000253442 0.004753185 0.000080681 7 6 -0.000535089 0.001247096 -0.000156930 8 14 0.000255832 -0.000309537 -0.000399655 9 6 0.000014374 0.000062187 0.000015543 10 6 -0.000032767 0.000135810 0.000005227 11 6 -0.000002103 0.000043936 0.000049850 12 14 0.000596473 -0.002058511 0.000172581 13 6 -0.000184544 0.000022207 -0.000012452 14 6 0.000170573 -0.000095559 -0.000095644 15 6 0.000076605 -0.000076638 -0.000036375 16 6 0.000459089 0.001078783 -0.000037268 17 1 0.000048485 -0.000040050 0.000170274 18 1 0.000013489 -0.000102341 -0.000013731 19 1 0.000022221 -0.000135647 0.000087864 20 1 -0.000014421 -0.000049028 -0.000023996 21 1 -0.000305258 -0.000069699 0.000158974 22 1 0.000018466 -0.000021722 -0.000053435 23 1 -0.000098590 0.000019956 0.000072828 24 1 0.000068245 0.000087195 0.000110340 25 1 -0.000047175 0.000045493 -0.000047411 26 1 -0.000044165 0.000066169 0.000059541 27 1 0.000124184 0.000062646 -0.000058779 28 1 -0.000000979 -0.000008571 -0.000051314 29 1 -0.000095216 0.000050371 0.000188803 30 1 -0.000026066 0.000064072 -0.000134470 31 1 -0.000015522 0.000055325 -0.000002888 32 1 0.000094232 -0.000220777 -0.000041119 33 1 0.000020437 -0.000024653 -0.000047821 34 1 -0.000022259 0.000012220 0.000062967 35 1 -0.000012300 0.000013350 -0.000008606 36 1 0.000155134 0.000079772 -0.000097146 37 1 -0.000020320 0.000078475 -0.000027080 38 1 -0.000057772 -0.000085090 0.000087756 39 1 -0.000062161 -0.000013764 -0.000042889 40 1 0.000137323 0.000245620 -0.000138973 41 1 -0.000419940 -0.000091168 -0.000026222 42 1 0.000222777 -0.000334743 0.000108644 ------------------------------------------------------------------- Cartesian Forces: Max 0.004753185 RMS 0.000615996 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000020( 1) 3 N 2 0.000083( 2) 1 0.000350( 42) 4 C 3 0.000120( 3) 2 0.001070( 43) 1 0.000777( 82) 0 5 C 4 -0.000014( 4) 3 0.000321( 44) 2 0.000261( 83) 0 6 C 1 -0.000061( 5) 2 -0.000343( 45) 3 -0.000826( 84) 0 7 C 6 0.000335( 6) 1 0.001140( 46) 2 -0.000637( 85) 0 8 Si 7 0.000154( 7) 6 0.000610( 47) 1 0.000881( 86) 0 9 C 8 0.000043( 8) 7 -0.000032( 48) 6 0.000675( 87) 0 10 C 8 -0.000095( 9) 7 0.000614( 49) 6 -0.000709( 88) 0 11 C 8 0.000121( 10) 7 0.000539( 50) 6 -0.000543( 89) 0 12 Si 7 0.000142( 11) 6 0.000803( 51) 1 0.006701( 90) 0 13 C 12 0.000083( 12) 7 -0.000335( 52) 6 -0.000755( 91) 0 14 C 12 0.000157( 13) 7 0.001191( 53) 6 0.000097( 92) 0 15 C 12 -0.000112( 14) 7 -0.000404( 54) 6 0.000062( 93) 0 16 C 3 -0.000119( 15) 2 0.000746( 55) 1 -0.001825( 94) 0 17 H 1 -0.000122( 16) 2 -0.000257( 56) 3 -0.000073( 95) 0 18 H 2 -0.000019( 17) 1 -0.000009( 57) 6 0.000176( 96) 0 19 H 4 0.000068( 18) 3 -0.000121( 58) 2 0.000244( 97) 0 20 H 5 -0.000002( 19) 4 0.000055( 59) 3 0.000088( 98) 0 21 H 7 0.000068( 20) 6 -0.000384( 60) 1 0.000583( 99) 0 22 H 9 0.000017( 21) 8 -0.000088( 61) 7 0.000077( 100) 0 23 H 9 0.000085( 22) 8 0.000185( 62) 7 0.000012( 101) 0 24 H 9 -0.000079( 23) 8 0.000015( 63) 7 0.000253( 102) 0 25 H 10 0.000067( 24) 8 0.000013( 64) 7 0.000089( 103) 0 26 H 10 -0.000069( 25) 8 -0.000115( 65) 7 0.000083( 104) 0 27 H 10 0.000141( 26) 8 -0.000094( 66) 7 0.000052( 105) 0 28 H 11 0.000020( 27) 8 -0.000027( 67) 7 -0.000089( 106) 0 29 H 11 -0.000164( 28) 8 0.000196( 68) 7 -0.000198( 107) 0 30 H 11 -0.000099( 29) 8 0.000224( 69) 7 -0.000069( 108) 0 31 H 13 -0.000006( 30) 12 0.000027( 70) 7 -0.000110( 109) 0 32 H 13 -0.000214( 31) 12 0.000215( 71) 7 -0.000092( 110) 0 33 H 13 0.000036( 32) 12 0.000065( 72) 7 -0.000060( 111) 0 34 H 14 -0.000040( 33) 12 -0.000004( 73) 7 0.000107( 112) 0 35 H 14 -0.000002( 34) 12 -0.000040( 74) 7 0.000008( 113) 0 36 H 14 -0.000096( 35) 12 0.000149( 75) 7 -0.000293( 114) 0 37 H 15 0.000028( 36) 12 0.000083( 76) 7 0.000136( 115) 0 38 H 15 0.000067( 37) 12 -0.000190( 77) 7 -0.000134( 116) 0 39 H 15 0.000030( 38) 12 -0.000140( 78) 7 -0.000035( 117) 0 40 H 16 -0.000310( 39) 3 -0.000098( 79) 2 0.000006( 118) 0 41 H 16 0.000128( 40) 3 -0.000113( 80) 2 0.000786( 119) 0 42 H 16 0.000238( 41) 3 0.000063( 81) 2 -0.000656( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.006701184 RMS 0.000720395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 23 out of a maximum of 130 on scan point 7 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 17 16 18 19 20 22 21 23 Trust test= 7.69D-01 RLast= 2.89D-02 DXMaxT set to 7.07D-02 Eigenvalues --- 0.00045 0.00125 0.00226 0.00318 0.00419 Eigenvalues --- 0.00529 0.00809 0.02088 0.03574 0.03957 Eigenvalues --- 0.04202 0.06747 0.07563 0.07653 0.07771 Eigenvalues --- 0.07853 0.07991 0.08083 0.08113 0.08261 Eigenvalues --- 0.08428 0.08615 0.08723 0.09175 0.09532 Eigenvalues --- 0.09698 0.10716 0.12933 0.13298 0.15750 Eigenvalues --- 0.16793 0.17566 0.17813 0.18322 0.18495 Eigenvalues --- 0.18673 0.19305 0.19608 0.19866 0.20112 Eigenvalues --- 0.20484 0.20596 0.21265 0.21779 0.22211 Eigenvalues --- 0.23053 0.24294 0.26016 0.26804 0.28277 Eigenvalues --- 0.29929 0.30111 0.30201 0.30616 0.31109 Eigenvalues --- 0.31421 0.31468 0.31727 0.32273 0.32448 Eigenvalues --- 0.32580 0.32813 0.33125 0.33571 0.33719 Eigenvalues --- 0.33767 0.34104 0.34236 0.34440 0.35110 Eigenvalues --- 0.35135 0.35609 0.36228 0.36405 0.37609 Eigenvalues --- 0.37669 0.38325 0.38333 0.38354 0.38404 Eigenvalues --- 0.38437 0.38495 0.38519 0.38540 0.38575 Eigenvalues --- 0.38617 0.38754 0.38951 0.39174 0.39289 Eigenvalues --- 0.39413 0.39515 0.39793 0.39961 0.40443 Eigenvalues --- 0.40719 0.41014 0.41183 0.41254 0.41319 Eigenvalues --- 0.41621 0.43880 0.44667 0.45838 0.47269 Eigenvalues --- 0.48373 0.49077 0.49683 0.51845 0.56234 Eigenvalues --- 0.57990 0.60159 0.61838 0.75929 0.83849 Eigenvalues --- 0.92648 2.11747 3.46840 24.160071000.00000 RFO step: Lambda=-1.19624318D-04. Quartic linear search produced a step of 1.86633. Maximum step size ( 0.071) exceeded in Quadratic search. -- Step size scaled by 0.279 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57608 0.00002 0.00005 0.00001 0.00006 2.57614 r2 2.54117 0.00008 -0.00010 -0.00004 -0.00014 2.54103 r3 2.53291 0.00012 0.00004 -0.00008 -0.00003 2.53288 r4 2.58181 -0.00001 -0.00001 -0.00004 -0.00005 2.58176 r5 2.65501 -0.00006 0.00008 0.00002 0.00010 2.65511 r6 2.89627 0.00034 0.00033 0.00017 0.00049 2.89676 r7 3.70143 0.00015 -0.00027 0.00059 0.00031 3.70174 r8 3.58218 0.00004 0.00033 -0.00026 0.00007 3.58225 r9 3.56453 -0.00010 -0.00009 -0.00054 -0.00063 3.56390 r10 3.55655 0.00012 0.00021 0.00003 0.00024 3.55678 r11 3.69221 0.00014 -0.00012 0.00045 0.00033 3.69254 r12 3.55412 0.00008 0.00010 0.00009 0.00019 3.55432 r13 3.57385 0.00016 0.00022 0.00025 0.00046 3.57431 r14 3.57025 -0.00011 0.00010 -0.00029 -0.00019 3.57006 r15 2.82647 -0.00012 -0.00002 -0.00007 -0.00009 2.82638 r16 2.00617 -0.00012 0.00018 -0.00027 -0.00009 2.00608 r17 2.02119 -0.00002 0.00000 0.00002 0.00002 2.02122 r18 2.01940 0.00007 0.00002 0.00001 0.00003 2.01944 r19 2.00827 0.00000 0.00000 -0.00002 -0.00002 2.00825 r20 2.07528 0.00007 0.00001 0.00002 0.00003 2.07531 r21 2.05793 0.00002 -0.00002 -0.00002 -0.00004 2.05790 r22 2.05213 0.00009 0.00018 0.00014 0.00032 2.05246 r23 2.05642 -0.00008 -0.00008 -0.00007 -0.00016 2.05626 r24 2.05551 0.00007 0.00008 0.00014 0.00022 2.05573 r25 2.05739 -0.00007 0.00002 0.00001 0.00003 2.05742 r26 2.04525 0.00014 -0.00008 -0.00013 -0.00020 2.04504 r27 2.05625 0.00002 0.00004 0.00007 0.00011 2.05636 r28 2.05057 -0.00016 -0.00019 -0.00011 -0.00029 2.05027 r29 2.05767 -0.00010 -0.00005 -0.00003 -0.00008 2.05759 r30 2.05865 -0.00001 0.00005 -0.00005 0.00000 2.05865 r31 2.04915 -0.00021 -0.00043 -0.00005 -0.00048 2.04867 r32 2.05136 0.00004 0.00021 0.00011 0.00032 2.05167 r33 2.05752 -0.00004 -0.00001 -0.00002 -0.00003 2.05749 r34 2.05781 0.00000 -0.00006 -0.00006 -0.00012 2.05769 r35 2.05161 -0.00010 0.00003 -0.00003 0.00000 2.05161 r36 2.05716 0.00003 -0.00001 0.00003 0.00002 2.05718 r37 2.05128 0.00007 -0.00003 0.00001 -0.00001 2.05127 r38 2.05314 0.00003 0.00012 -0.00009 0.00003 2.05317 r39 2.04005 -0.00031 -0.00012 -0.00019 -0.00031 2.03974 r40 2.03907 0.00013 0.00009 0.00016 0.00025 2.03932 r41 2.03598 0.00024 0.00004 0.00006 0.00011 2.03609 a1 2.12020 0.00035 0.00006 0.00012 0.00018 2.12038 a2 2.08012 0.00107 0.00000 0.00002 0.00002 2.08014 a3 2.12091 0.00032 -0.00002 -0.00010 -0.00012 2.12079 a4 2.11916 -0.00034 -0.00008 -0.00001 -0.00009 2.11908 a5 2.12977 0.00114 -0.00009 0.00133 0.00124 2.13101 a6 2.05668 0.00061 -0.00238 0.00253 0.00015 2.05683 a7 2.02634 -0.00003 -0.00265 0.00167 -0.00097 2.02536 a8 1.87141 0.00061 0.00054 0.00050 0.00104 1.87246 a9 1.92265 0.00054 0.00101 0.00080 0.00181 1.92447 a10 1.98764 0.00080 0.00040 0.00026 0.00065 1.98829 a11 1.97599 -0.00033 0.00117 -0.00141 -0.00024 1.97576 a12 1.89828 0.00119 0.00091 0.00146 0.00236 1.90065 a13 1.93736 -0.00040 -0.00140 0.00025 -0.00115 1.93621 a14 2.08663 0.00075 0.00026 -0.00003 0.00023 2.08687 a15 2.05741 -0.00026 -0.00027 -0.00014 -0.00041 2.05700 a16 2.12587 -0.00001 -0.00011 0.00002 -0.00009 2.12577 a17 2.04226 -0.00012 -0.00006 0.00001 -0.00005 2.04221 a18 2.04666 0.00006 -0.00004 0.00010 0.00007 2.04673 a19 1.82809 -0.00038 -0.00024 -0.00043 -0.00068 1.82741 a20 1.85302 -0.00009 0.00046 0.00024 0.00069 1.85372 a21 1.99626 0.00019 -0.00084 -0.00123 -0.00207 1.99419 a22 1.98619 0.00001 0.00035 0.00079 0.00114 1.98732 a23 1.89870 0.00001 -0.00026 -0.00080 -0.00105 1.89765 a24 1.95643 -0.00012 -0.00078 -0.00050 -0.00128 1.95515 a25 1.98883 -0.00009 0.00106 0.00103 0.00209 1.99092 a26 1.91290 -0.00003 -0.00034 -0.00075 -0.00109 1.91181 a27 1.98404 0.00020 0.00105 0.00031 0.00136 1.98540 a28 1.94125 0.00022 -0.00028 0.00052 0.00024 1.94149 a29 1.86695 0.00003 -0.00050 0.00045 -0.00005 1.86689 a30 1.99835 0.00022 0.00148 0.00006 0.00154 1.99990 a31 1.96721 0.00007 -0.00072 -0.00046 -0.00117 1.96603 a32 1.91067 0.00000 -0.00041 -0.00108 -0.00150 1.90918 a33 1.91655 -0.00004 0.00062 0.00137 0.00199 1.91854 a34 2.02670 0.00015 -0.00024 -0.00013 -0.00037 2.02632 a35 1.89135 0.00008 0.00056 0.00038 0.00094 1.89229 a36 2.00011 -0.00019 0.00024 -0.00039 -0.00015 1.99997 a37 1.95987 -0.00014 -0.00072 -0.00010 -0.00081 1.95906 a38 1.90332 -0.00010 -0.00020 -0.00032 -0.00052 1.90280 a39 1.90233 -0.00011 0.00013 0.00018 0.00031 1.90264 a40 1.89805 0.00006 0.00003 0.00011 0.00015 1.89820 d1 -0.01234 0.00078 0.00039 -0.00049 -0.00011 -0.01245 d2 0.01098 0.00026 0.00008 -0.00014 -0.00006 0.01092 d3 0.00068 -0.00083 -0.00045 0.00052 0.00007 0.00074 d4 3.13392 -0.00064 -0.00185 -0.00047 -0.00233 3.13159 d6 5.61060 0.00067 -0.00252 0.00406 0.00155 5.61215 d7 3.58393 -0.00071 -0.00205 0.00346 0.00141 3.58534 d8 1.43821 -0.00054 -0.00312 0.00391 0.00078 1.43899 d10 3.30706 -0.00076 -0.00010 -0.00114 -0.00124 3.30582 d11 1.27948 0.00010 -0.00139 -0.00079 -0.00218 1.27730 d12 5.42140 0.00006 -0.00121 -0.00047 -0.00168 5.41972 d13 3.15714 -0.00182 -0.00339 -0.00679 -0.01018 3.14696 d14 3.12238 -0.00007 0.00021 -0.00118 -0.00097 3.12141 d15 3.14333 0.00018 -0.00031 0.00059 0.00028 3.14362 d16 3.15233 0.00024 0.00030 0.00025 0.00055 3.15288 d17 3.14734 0.00009 0.00009 0.00120 0.00129 3.14863 d18 4.85624 0.00058 0.00216 -0.00143 0.00073 4.85697 d19 3.35406 0.00008 0.01156 -0.00159 0.00997 3.36402 d20 1.31633 0.00001 0.01114 -0.00134 0.00981 1.32614 d21 5.38849 0.00025 0.01187 -0.00100 0.01087 5.39937 d22 2.72708 0.00009 0.00434 0.01736 0.02171 2.74878 d23 0.66814 0.00008 0.00504 0.01816 0.02319 0.69133 d24 4.81045 0.00005 0.00486 0.01745 0.02230 4.83275 d25 3.17113 -0.00009 -0.01137 -0.00453 -0.01590 3.15523 d26 1.07729 -0.00020 -0.01186 -0.00401 -0.01587 1.06142 d27 5.23410 -0.00007 -0.01212 -0.00448 -0.01660 5.21750 d28 3.23080 -0.00011 -0.01223 -0.00179 -0.01402 3.21678 d29 1.16528 -0.00009 -0.01262 -0.00204 -0.01467 1.15061 d30 5.27719 -0.00006 -0.01306 -0.00165 -0.01471 5.26248 d31 3.18112 0.00011 -0.00243 -0.01634 -0.01877 3.16236 d32 1.13951 0.00001 -0.00267 -0.01655 -0.01922 1.12029 d33 5.30227 -0.00029 -0.00308 -0.01832 -0.02140 5.28087 d34 3.42530 0.00014 -0.00883 -0.01370 -0.02253 3.40277 d35 1.34880 -0.00013 -0.00952 -0.01404 -0.02356 1.32524 d36 5.48393 -0.00003 -0.00892 -0.01337 -0.02229 5.46164 d37 1.07549 0.00001 -0.01993 -0.02837 -0.04830 1.02719 d38 5.24672 0.00079 -0.01963 -0.02796 -0.04759 5.19913 d39 3.16566 -0.00066 -0.02072 -0.02972 -0.05043 3.11522 d5 6.84147 0.00088 0.00006 -0.00023 -0.00018 6.84130 d9 2.87979 0.00670 0.00000 0.00000 0.00000 2.87979 Item Value Threshold Converged? Maximum Force 0.001825 0.002500 YES RMS Force 0.000382 0.001667 YES Maximum Displacement 0.050435 0.010000 NO RMS Displacement 0.010520 0.006667 NO Predicted change in Energy=-3.192844D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.363233( 1) 3 3 N 2 1.344656( 2) 1 121.489( 42) 4 4 C 3 1.340343( 3) 2 119.183( 43) 1 -0.713( 82) 0 5 5 C 4 1.366210( 4) 3 121.512( 44) 2 0.626( 83) 0 6 6 C 1 1.405025( 5) 2 121.414( 45) 3 0.043( 84) 0 7 7 C 6 1.532900( 6) 1 122.098( 46) 2 179.427( 85) 0 8 8 Si 7 1.958879( 7) 6 117.848( 47) 1 391.977( 86) 0 9 9 C 8 1.895645( 8) 7 116.045( 48) 6 321.552( 87) 0 10 10 C 8 1.885934( 9) 7 107.284( 49) 6 205.425( 88) 0 11 11 C 8 1.882170( 10) 7 110.264( 50) 6 82.448( 89) 0 12 12 Si 7 1.954007( 11) 6 113.921( 51) 1 165.000( 90) 0 13 13 C 12 1.880863( 12) 7 113.202( 52) 6 189.410( 91) 0 14 14 C 12 1.891445( 13) 7 108.899( 53) 6 73.184( 92) 0 15 15 C 12 1.889194( 14) 7 110.937( 54) 6 310.527( 93) 0 16 16 C 3 1.495656( 15) 2 119.569( 55) 1 180.307( 94) 0 17 17 H 1 1.061573( 16) 2 117.857( 56) 3 178.844( 95) 0 18 18 H 2 1.069581( 17) 1 121.798( 57) 6 180.116( 96) 0 19 19 H 4 1.068639( 18) 3 117.010( 58) 2 180.647( 97) 0 20 20 H 5 1.062720( 19) 4 117.269( 59) 3 180.403( 98) 0 21 21 H 7 1.098205( 20) 6 104.703( 60) 1 278.284( 99) 0 22 22 H 9 1.088992( 21) 8 106.210( 61) 7 192.744(100) 0 23 23 H 9 1.086113( 22) 8 114.258( 62) 7 75.982(101) 0 24 24 H 9 1.088128( 23) 8 113.865( 63) 7 309.361(102) 0 25 25 H 10 1.087847( 24) 8 108.727( 64) 7 157.494(103) 0 26 26 H 10 1.088741( 25) 8 112.022( 65) 7 39.610(104) 0 27 27 H 10 1.082191( 26) 8 114.071( 66) 7 276.896(105) 0 28 28 H 11 1.088180( 27) 8 109.539( 67) 7 180.781(106) 0 29 29 H 11 1.084957( 28) 8 113.755( 68) 7 60.815(107) 0 30 30 H 11 1.088831( 29) 8 111.239( 69) 7 298.941(108) 0 31 31 H 13 1.089390( 30) 12 106.965( 70) 7 184.308(109) 0 32 32 H 13 1.084109( 31) 12 114.586( 71) 7 65.925(110) 0 33 33 H 13 1.085699( 32) 12 112.645( 72) 7 301.518(111) 0 34 34 H 14 1.088776( 33) 12 109.388( 73) 7 181.190(112) 0 35 35 H 14 1.088882( 34) 12 109.924( 74) 7 64.188(113) 0 36 36 H 14 1.085667( 35) 12 116.100( 75) 7 302.571(114) 0 37 37 H 15 1.088610( 36) 12 108.420( 76) 7 194.964(115) 0 38 38 H 15 1.085483( 37) 12 114.590( 77) 7 75.931(116) 0 39 39 H 15 1.086488( 38) 12 112.246( 78) 7 312.929(117) 0 40 40 H 16 1.079385( 39) 3 109.023( 79) 2 58.854(118) 0 41 41 H 16 1.079159( 40) 3 109.013( 80) 2 297.888(119) 0 42 42 H 16 1.077452( 41) 3 108.759( 81) 2 178.489(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.363233 3 7 0 1.146648 0.000000 2.065585 4 6 0 2.315147 -0.014564 1.409143 5 6 0 2.367274 -0.016671 0.043929 6 6 0 1.199079 -0.000893 -0.732328 7 6 0 1.217399 -0.013893 -2.265064 8 14 0 -0.244846 0.888848 -3.205334 9 6 0 -1.966989 0.709130 -2.433715 10 6 0 -0.406214 0.077860 -4.900328 11 6 0 0.094157 2.736908 -3.316299 12 14 0 2.949973 0.449546 -3.040663 13 6 0 2.884188 0.702710 -4.903249 14 6 0 4.140738 -0.998369 -2.789294 15 6 0 3.631622 2.034739 -2.271526 16 6 0 1.096551 -0.006981 3.560385 17 1 0 -0.938359 -0.018942 -0.496045 18 1 0 -0.909049 -0.001165 1.926822 19 1 0 3.204502 -0.024806 2.001538 20 1 0 3.329610 -0.035211 -0.406559 21 1 0 1.072392 -1.068068 -2.536618 22 1 0 -2.674232 1.060744 -3.183435 23 1 0 -2.127662 1.323886 -1.552863 24 1 0 -2.244456 -0.319170 -2.210930 25 1 0 -1.411156 0.254265 -5.277667 26 1 0 -0.272205 -1.001471 -4.850889 27 1 0 0.283164 0.461948 -5.640848 28 1 0 -0.731051 3.228211 -3.827952 29 1 0 1.000846 2.983125 -3.858908 30 1 0 0.168164 3.184492 -2.326478 31 1 0 3.906465 0.877711 -5.236560 32 1 0 2.296748 1.556311 -5.221951 33 1 0 2.525017 -0.174895 -5.431972 34 1 0 5.115435 -0.740243 -3.200111 35 1 0 3.787388 -1.869179 -3.339294 36 1 0 4.299148 -1.313785 -1.762605 37 1 0 4.442592 2.400402 -2.898973 38 1 0 4.040333 1.912971 -1.273327 39 1 0 2.885659 2.823324 -2.225378 40 1 0 0.559714 -0.883350 3.890318 41 1 0 0.605279 0.891891 3.899893 42 1 0 2.104307 -0.032796 3.940729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363233 0.000000 3 N 2.362507 1.344656 0.000000 4 C 2.710314 2.315648 1.340343 0.000000 5 C 2.367740 2.710134 2.361630 1.366210 0.000000 6 C 1.405025 2.414367 2.798404 2.414890 1.402678 7 C 2.571530 3.827113 4.331249 3.834690 2.579471 8 Si 3.335291 4.660665 5.523485 5.353794 4.266245 9 C 3.208564 4.334597 5.517363 5.798964 5.044933 10 C 4.917752 6.277202 7.137323 6.871955 5.669819 11 C 4.300857 5.421951 6.128872 5.901965 4.903100 12 Si 4.260290 5.319656 5.433953 4.518758 3.173579 13 C 5.731858 6.934057 7.216474 6.378447 5.025861 14 C 5.091425 5.948608 5.790610 4.682684 3.483685 15 C 4.742222 5.526329 5.396831 4.413623 3.341885 16 C 3.725428 2.455595 1.495656 2.472423 3.739023 17 H 1.061573 2.082736 3.302962 3.770287 3.349446 18 H 2.130496 1.069581 2.060375 3.265519 3.778865 19 H 3.778307 3.267550 2.059000 1.068639 2.129143 20 H 3.354524 3.770902 3.298190 2.079984 1.062720 21 H 2.953849 4.183256 4.725098 4.268880 3.072683 22 H 4.290799 5.380417 6.578488 6.866000 6.082227 23 H 2.948051 3.844897 5.056376 5.504859 4.954925 24 H 3.166649 4.232504 5.467178 5.829896 5.142368 25 H 5.468984 6.793936 7.780126 7.659702 6.532176 26 H 4.960661 6.300186 7.131177 6.845171 5.647647 27 H 5.666811 7.025007 7.768404 7.352441 6.073655 28 H 5.060533 6.156637 6.977168 6.871831 5.926242 29 H 4.979146 6.096842 6.634749 6.202086 5.108624 30 H 3.947375 4.876806 5.512589 5.366410 4.549985 31 H 6.591844 7.719334 7.855462 6.891576 5.572486 32 H 5.913199 7.145754 7.540093 6.814645 5.496247 33 H 5.992714 7.251284 7.625212 6.846211 5.480457 34 H 6.079173 6.894907 6.635268 5.441823 4.312741 35 H 5.384146 6.320752 6.299211 5.306104 4.110317 36 H 4.828610 5.475359 5.130236 3.960330 2.945879 37 H 5.822594 6.607946 6.424330 5.377541 4.337034 38 H 4.648130 5.189913 4.814686 3.726567 2.873640 39 H 4.609826 5.401511 5.422885 4.646379 3.672064 40 H 4.028419 2.734912 2.110557 3.161102 4.337408 41 H 4.046109 2.756171 2.110270 3.154227 4.335732 42 H 4.467497 3.327562 2.105791 2.540416 3.905696 6 7 8 9 10 6 C 0.000000 7 C 1.532900 0.000000 8 Si 2.998718 1.958879 0.000000 9 C 3.663719 3.269791 1.895645 0.000000 10 C 4.467145 3.096636 1.885934 2.986419 0.000000 11 C 3.923431 3.151773 1.882170 3.023104 3.135292 12 Si 2.932054 1.954007 3.229082 4.961077 3.854932 13 C 4.553156 3.201832 3.564887 5.443579 3.349208 14 C 3.725510 3.128885 4.792496 6.351875 5.127329 15 C 3.525648 3.166292 4.148742 5.755691 5.200394 16 C 4.293942 5.826706 6.955343 6.769588 8.593553 17 H 2.150534 2.788682 2.940287 2.311436 4.437371 18 H 3.393417 4.700409 5.250934 4.542911 6.846098 19 H 3.390622 4.706654 6.312232 6.852332 7.789965 20 H 2.155566 2.813527 4.632900 5.719910 5.844923 21 H 2.100089 1.098205 2.451900 3.522337 3.014390 22 H 4.705054 4.140415 2.435559 1.088992 3.009599 23 H 3.673625 3.672372 2.542620 1.086113 3.965033 24 H 3.761049 3.475710 2.539013 1.088128 3.281710 25 H 5.247717 4.007117 2.461207 2.933243 1.087847 26 H 4.486466 3.143361 2.506373 3.411917 1.088741 27 H 5.014647 3.534846 2.528392 3.925556 1.082191 28 H 4.871899 4.092714 2.469143 3.133242 3.343684 29 H 4.326564 3.401374 2.522876 4.001283 3.391893 30 H 3.708204 3.366650 2.492578 3.270748 4.075019 31 H 5.328226 4.105584 4.621621 6.510132 4.399093 32 H 4.877137 3.517629 3.312393 5.164438 3.097622 33 H 4.886210 3.430029 3.709664 5.472583 2.989758 34 H 4.687690 4.073890 5.602372 7.269716 5.835121 35 H 4.121421 3.346775 4.887082 6.370291 4.879968 36 H 3.520736 3.382212 5.251755 6.618689 5.824295 37 H 4.580496 4.078300 4.934645 6.645268 5.736771 38 H 3.468181 3.558834 4.810845 6.235675 6.024496 39 H 3.612472 3.291575 3.808224 5.297302 5.052659 40 H 4.749355 6.251178 7.357736 6.993827 8.895639 41 H 4.754696 6.261137 7.155905 6.838462 8.895485 42 H 4.760034 6.268878 7.578533 7.599964 9.191259 11 12 13 14 15 11 C 0.000000 12 Si 3.669290 0.000000 13 C 3.800085 1.880863 0.000000 14 C 5.532165 1.891445 2.990216 0.000000 15 C 3.754764 1.889194 3.042848 3.118819 0.000000 16 C 7.471446 6.871494 8.679425 7.111143 6.678802 17 H 4.076105 4.670513 5.878444 5.658224 5.315512 18 H 5.999481 6.306433 7.844358 6.981154 6.510662 19 H 6.751348 5.070857 6.950393 4.977593 4.762692 20 H 5.159398 2.705110 4.578554 2.695001 2.802500 21 H 4.005332 2.466278 3.466873 3.079521 4.030800 22 H 3.239005 5.659119 5.829407 7.130155 6.445466 23 H 3.169040 5.362872 6.060494 6.798122 5.847318 24 H 4.003818 5.316152 5.881820 6.447210 6.330311 25 H 3.503776 4.905280 4.334890 6.211652 6.134866 26 H 4.057667 3.970491 3.587449 4.870754 5.577772 27 H 3.258020 3.724646 2.714285 5.014455 5.003816 28 H 1.088180 4.678754 4.539204 6.532772 4.783278 29 H 1.084957 3.299643 3.136546 5.182209 3.215617 30 H 1.088831 3.965911 4.491746 5.787216 3.649725 31 H 4.655933 2.433139 1.089390 3.092519 3.194633 32 H 3.142725 2.531728 1.084109 3.980516 3.273497 33 H 4.343242 2.507763 1.085699 3.205060 4.011917 34 H 6.108790 2.475933 3.156146 1.088776 3.280929 35 H 5.903941 2.483330 3.142664 1.088882 4.050304 36 H 6.041856 2.561843 3.991492 1.085667 3.452130 37 H 4.381357 2.460452 3.054162 3.413912 1.088610 38 H 4.519393 2.540467 3.997216 3.283921 1.085483 39 H 2.998343 2.510707 3.415845 4.061843 1.086488 40 H 8.078263 7.451741 9.232854 7.579853 7.477980 41 H 7.465840 7.339250 9.095303 7.798576 6.967874 42 H 8.023492 7.048946 8.908711 7.097365 6.723058 16 17 18 19 20 16 C 0.000000 17 H 4.538240 0.000000 18 H 2.586695 2.423109 0.000000 19 H 2.621790 4.837484 4.114298 0.000000 20 H 4.552361 4.268938 4.838600 2.411366 0.000000 21 H 6.188694 3.050856 4.998668 5.121440 3.270930 22 H 7.799868 3.376543 5.509832 7.913399 6.705093 23 H 6.189673 2.081944 3.917777 6.548642 5.739597 24 H 6.675917 2.176432 4.359522 6.893670 5.865714 25 H 9.190648 4.812701 7.226480 8.623747 6.803408 26 H 8.579745 4.513734 6.880664 7.745780 5.801620 27 H 9.249010 5.309649 7.674990 8.196170 6.076659 28 H 8.270073 4.657100 6.601361 7.749429 6.232561 29 H 7.999737 4.907318 6.784419 6.946119 5.143171 30 H 6.760367 3.851865 5.422117 6.184712 4.903807 31 H 9.277098 6.837309 8.676153 7.327848 4.949253 32 H 9.000765 5.939825 7.987979 7.450016 5.175688 33 H 9.106657 6.031806 8.122490 7.466010 5.091332 34 H 7.898950 6.669383 7.945192 5.587545 3.389716 35 H 7.636358 5.817227 7.299176 5.680313 3.489117 36 H 6.348116 5.541865 6.516145 4.126558 2.100861 37 H 7.662558 6.370395 7.595780 5.606203 3.658288 38 H 5.976357 5.396650 6.196874 3.895938 2.247627 39 H 6.684803 5.068746 6.294308 5.106890 3.417078 40 H 1.079385 4.715040 2.605923 3.361472 5.182163 41 H 1.079159 4.747284 2.642679 3.346648 5.179481 42 H 1.077452 5.379867 3.624519 2.229564 4.516667 21 22 23 24 25 21 H 0.000000 22 H 4.357453 0.000000 23 H 4.114555 1.739755 0.000000 24 H 3.415903 1.742020 1.773789 0.000000 25 H 3.928094 2.575185 3.941020 3.229255 0.000000 26 H 2.677354 3.578109 4.441507 3.365217 1.748205 27 H 3.549658 3.891481 4.823551 4.331667 1.745209 28 H 4.835076 2.981487 3.279177 4.181993 3.377658 29 H 4.262128 4.202144 4.225929 4.914566 3.908620 30 H 4.352707 3.650191 3.054693 4.255553 4.448595 31 H 4.371237 6.895970 7.083741 6.958504 5.354201 32 H 3.949358 5.395533 5.752532 5.762482 3.930265 33 H 3.360202 5.797837 6.240293 5.757065 3.962505 34 H 4.110218 7.995170 7.709507 7.437995 6.921103 35 H 2.942325 7.096568 6.955201 6.329208 5.940637 36 H 3.327376 7.502344 6.950193 6.633928 6.886364 37 H 4.849726 7.247399 6.792579 7.251626 6.673115 38 H 4.392172 7.032794 6.202364 6.734992 6.964537 39 H 4.304387 5.910749 5.275791 6.016108 5.863374 40 H 6.449997 8.017224 6.459264 6.738464 9.446187 41 H 6.744502 7.807512 6.114584 6.850534 9.418078 42 H 6.640230 8.647773 7.066095 7.539009 9.870142 26 27 28 29 30 26 H 0.000000 27 H 1.753301 0.000000 28 H 4.375745 3.459398 0.000000 29 H 4.299034 3.169655 1.749426 0.000000 30 H 4.908040 4.290748 1.750692 1.755633 0.000000 31 H 4.597972 3.669416 5.386611 3.843607 5.269223 32 H 3.644099 2.329727 3.729081 2.360729 3.945327 33 H 2.974112 2.339894 4.975539 3.843269 5.146293 34 H 5.640919 5.545566 7.093955 5.588141 6.375129 35 H 4.417933 4.796967 6.829235 5.619579 6.297950 36 H 5.525604 5.858509 7.085074 5.808331 6.133309 37 H 6.132864 5.345683 5.321170 3.620311 4.383296 38 H 6.315924 5.941130 5.569746 4.131457 4.209464 39 H 5.611994 4.900460 3.976527 2.499295 2.743254 40 H 8.781499 9.629612 8.839835 8.671489 7.439704 41 H 8.996165 9.555855 8.183139 8.045416 6.649420 42 H 9.158530 9.765652 8.889647 8.434912 7.305989 31 32 33 34 35 31 H 0.000000 32 H 1.746969 0.000000 33 H 1.747730 1.758775 0.000000 34 H 2.868189 4.160168 3.465701 0.000000 35 H 3.340539 4.183346 2.973799 1.748592 0.000000 36 H 4.126163 4.920786 4.231887 1.749771 1.748231 37 H 2.840833 3.273127 4.089661 3.225996 4.341946 38 H 4.098402 4.331157 4.893842 3.450780 4.317042 39 H 3.727556 3.306295 4.404728 4.315207 4.906476 40 H 9.879371 9.591802 9.553503 8.429072 7.978536 41 H 9.714567 9.301105 9.586822 8.568280 8.375868 42 H 9.396778 9.301451 9.383215 7.781964 7.694400 36 37 38 39 40 36 H 0.000000 37 H 3.886784 0.000000 38 H 3.273885 1.744169 0.000000 39 H 4.396337 1.748323 1.751690 0.000000 40 H 6.791478 8.482584 6.826225 7.520053 0.000000 41 H 7.111508 7.951425 6.293203 6.815389 1.775851 42 H 6.243898 7.626897 5.892418 6.840235 1.764016 41 42 41 H 0.000000 42 H 1.761761 0.000000 Interatomic angles: C1-C2-N3=121.4886 C2-N3-C4=119.1831 N3-C4-C5=121.5121 C2-C1-C6=121.4142 C1-C6-C7=122.098 C6-C7-Si8=117.8477 C7-Si8-C9=116.0447 C7-Si8-C10=107.2838 C9-Si8-C10=104.3199 C7-Si8-C11=110.2639 C9-Si8-C11=106.3027 C10-Si8-C11=112.6221 C6-C7-Si12=113.9206 Si8-C7-Si12=111.2262 C7-Si12-C13=113.2025 C7-Si12-C14=108.899 C13-Si12-C14=104.8721 C7-Si12-C15=110.9367 C13-Si12-C15=107.6287 C14-Si12-C15=111.1658 C2-N3-C16=119.5687 C4-N3-C16=121.2402 C2-C1-H17=117.8574 C6-C1-H17=120.7174 C1-C2-H18=121.7979 N3-C2-H18=116.7135 N3-C4-H19=117.0098 C5-C4-H19=121.4781 C4-C5-H20=117.269 C6-C7-H21=104.7029 Si8-C7-H21=103.0096 Si12-C7-H21=104.276 Si8-C9-H22=106.2102 Si8-C9-H23=114.2585 H22-C9-H23=106.2312 Si8-C9-H24=113.8653 H22-C9-H24=106.2886 H23-C9-H24=109.337 Si8-C10-H25=108.7271 Si8-C10-H26=112.0218 H25-C10-H26=106.8708 Si8-C10-H27=114.0712 H25-C10-H27=107.0715 H26-C10-H27=107.7289 Si8-C11-H28=109.5387 Si8-C11-H29=113.7551 H28-C11-H29=107.225 Si8-C11-H30=111.2394 H28-C11-H30=107.0608 H29-C11-H30=107.7314 Si12-C13-H31=106.9651 Si12-C13-H32=114.5856 H31-C13-H32=106.9809 Si12-C13-H33=112.6454 H31-C13-H33=106.9352 H32-C13-H33=108.3028 Si12-C14-H34=109.3877 Si12-C14-H35=109.9242 H34-C14-H35=106.8291 Si12-C14-H36=116.0999 H34-C14-H36=107.1622 H35-C14-H36=107.018 Si12-C15-H37=108.4202 Si12-C15-H38=114.5896 H37-C15-H38=106.6912 Si12-C15-H39=112.2458 H37-C15-H39=106.9872 H38-C15-H39=107.5103 N3-C16-H40=109.0226 N3-C16-H41=109.0132 H40-C16-H41=110.7136 N3-C16-H42=108.7588 H40-C16-H42=109.7446 H41-C16-H42=109.5536 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.722935 1.205294 -0.387028 2 6 0 -3.073489 1.185042 -0.202648 3 7 0 -3.734708 0.035691 0.020696 4 6 0 -3.051043 -1.116852 0.048368 5 6 0 -1.697233 -1.148588 -0.132520 6 6 0 -0.961353 0.025077 -0.352738 7 6 0 0.555956 0.028156 -0.570791 8 14 0 1.563130 1.598301 0.027080 9 6 0 0.722877 3.276707 -0.238250 10 6 0 3.129892 1.690520 -1.018626 11 6 0 1.928489 1.475713 1.869374 12 14 0 1.438112 -1.627931 -0.025517 13 6 0 3.314980 -1.505811 -0.035568 14 6 0 1.032907 -2.980874 -1.283659 15 6 0 0.907016 -2.134153 1.715382 16 6 0 -5.218044 0.062441 0.210390 17 1 0 -1.262332 2.142517 -0.577801 18 1 0 -3.659422 2.079455 -0.229321 19 1 0 -3.612451 -2.010189 0.217956 20 1 0 -1.224356 -2.099874 -0.103983 21 1 0 0.680744 0.055016 -1.661553 22 1 0 1.490934 4.030746 -0.072663 23 1 0 -0.073068 3.493892 0.468110 24 1 0 0.357359 3.430765 -1.251504 25 1 0 3.496802 2.714573 -1.008484 26 1 0 2.941754 1.432584 -2.059506 27 1 0 3.935287 1.060951 -0.663495 28 1 0 2.475667 2.359445 2.191475 29 1 0 2.526078 0.611507 2.139867 30 1 0 1.009491 1.438961 2.452165 31 1 0 3.699257 -2.496123 0.206062 32 1 0 3.726244 -0.819455 0.695916 33 1 0 3.711509 -1.242110 -1.011256 34 1 0 1.503563 -3.913218 -0.976004 35 1 0 1.451593 -2.721857 -2.254883 36 1 0 -0.021302 -3.189733 -1.437582 37 1 0 1.601615 -2.888292 2.081277 38 1 0 -0.085722 -2.568938 1.776262 39 1 0 0.943415 -1.303238 2.414462 40 1 0 -5.677383 0.489997 -0.667833 41 1 0 -5.449960 0.648704 1.086231 42 1 0 -5.567867 -0.947139 0.349221 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5645789 0.3013623 0.2263817 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1419.3715778018 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65608675 A.U. after 10 cycles Convg = 0.4604D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000051907 -0.003520866 -0.000020061 2 6 0.000066987 0.000273812 0.000017740 3 7 -0.000498464 -0.001246225 0.000003459 4 6 0.000061672 0.000208265 0.000008097 5 6 0.000089307 0.000089421 0.000028040 6 6 -0.000032340 0.004564136 0.000103520 7 6 -0.000624741 0.001279728 -0.000137388 8 14 0.000214777 -0.000207383 -0.000320616 9 6 0.000028958 0.000050824 0.000050738 10 6 -0.000063447 0.000093035 0.000000921 11 6 -0.000036826 0.000024913 0.000035451 12 14 0.000622511 -0.001911980 0.000203355 13 6 -0.000057500 -0.000086521 -0.000016422 14 6 0.000113006 0.000008325 -0.000011604 15 6 0.000073842 -0.000109335 0.000002509 16 6 0.000390227 0.000745394 -0.000033774 17 1 0.000017351 0.000043814 0.000093988 18 1 0.000013405 -0.000068633 -0.000027461 19 1 0.000018454 -0.000091589 0.000061481 20 1 -0.000046497 -0.000036861 0.000003487 21 1 -0.000286345 -0.000071817 0.000114243 22 1 0.000021915 0.000033835 0.000008734 23 1 -0.000095635 -0.000064097 0.000051943 24 1 0.000019532 0.000047569 0.000029360 25 1 -0.000008589 0.000026621 -0.000040030 26 1 -0.000052770 0.000034727 0.000041214 27 1 0.000073001 0.000017048 -0.000011188 28 1 -0.000011016 0.000000198 -0.000015131 29 1 -0.000061608 0.000012561 0.000073129 30 1 0.000002813 0.000023196 -0.000084191 31 1 -0.000012408 0.000003236 -0.000003692 32 1 0.000068809 -0.000088273 -0.000007054 33 1 0.000009279 0.000022731 -0.000022882 34 1 -0.000017326 0.000016780 0.000042773 35 1 -0.000044782 0.000011456 -0.000024055 36 1 0.000148240 0.000013439 -0.000139648 37 1 -0.000027156 0.000046818 -0.000051614 38 1 -0.000050368 -0.000018331 0.000061713 39 1 -0.000026877 -0.000037209 -0.000034439 40 1 0.000104890 0.000171296 -0.000088867 41 1 -0.000303544 -0.000062637 -0.000037971 42 1 0.000147358 -0.000241421 0.000092191 ------------------------------------------------------------------- Cartesian Forces: Max 0.004564136 RMS 0.000582683 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000026( 1) 3 N 2 -0.000012( 2) 1 0.000039( 42) 4 C 3 0.000056( 3) 2 0.000538( 43) 1 0.000435( 82) 0 5 C 4 -0.000030( 4) 3 0.000079( 44) 2 0.000123( 83) 0 6 C 1 -0.000047( 5) 2 -0.000191( 45) 3 -0.000855( 84) 0 7 C 6 0.000210( 6) 1 0.000485( 46) 2 -0.000609( 85) 0 8 Si 7 0.000106( 7) 6 0.000106( 47) 1 0.000300( 86) 0 9 C 8 0.000074( 8) 7 -0.000152( 48) 6 0.000203( 87) 0 10 C 8 -0.000061( 9) 7 0.000433( 49) 6 -0.000227( 88) 0 11 C 8 0.000040( 10) 7 0.000422( 50) 6 -0.000219( 89) 0 12 Si 7 0.000204( 11) 6 0.000242( 51) 1 0.006822( 90) 0 13 C 12 0.000029( 12) 7 -0.000019( 52) 6 -0.000515( 91) 0 14 C 12 0.000069( 13) 7 0.001025( 53) 6 0.000309( 92) 0 15 C 12 -0.000119( 14) 7 -0.000167( 54) 6 0.000025( 93) 0 16 C 3 -0.000083( 15) 2 0.000631( 55) 1 -0.001282( 94) 0 17 H 1 -0.000060( 16) 2 -0.000150( 56) 3 0.000077( 95) 0 18 H 2 -0.000026( 17) 1 -0.000033( 57) 6 0.000118( 96) 0 19 H 4 0.000050( 18) 3 -0.000081( 58) 2 0.000164( 97) 0 20 H 5 -0.000043( 19) 4 0.000033( 59) 3 0.000067( 98) 0 21 H 7 0.000078( 20) 6 -0.000294( 60) 1 0.000546( 99) 0 22 H 9 -0.000009( 21) 8 -0.000036( 61) 7 -0.000071( 100) 0 23 H 9 0.000020( 22) 8 0.000238( 62) 7 -0.000085( 101) 0 24 H 9 -0.000044( 23) 8 0.000017( 63) 7 0.000073( 102) 0 25 H 10 0.000026( 24) 8 0.000037( 64) 7 0.000072( 103) 0 26 H 10 -0.000039( 25) 8 -0.000073( 65) 7 0.000103( 104) 0 27 H 10 0.000060( 26) 8 -0.000063( 66) 7 0.000064( 105) 0 28 H 11 0.000016( 27) 8 -0.000013( 67) 7 -0.000016( 106) 0 29 H 11 -0.000085( 28) 8 0.000070( 68) 7 -0.000056( 107) 0 30 H 11 -0.000067( 29) 8 0.000116( 69) 7 -0.000004( 108) 0 31 H 13 -0.000010( 30) 12 0.000016( 70) 7 -0.000008( 109) 0 32 H 13 -0.000105( 31) 12 0.000082( 71) 7 0.000009( 110) 0 33 H 13 -0.000010( 32) 12 0.000065( 72) 7 -0.000005( 111) 0 34 H 14 -0.000028( 33) 12 -0.000019( 73) 7 0.000077( 112) 0 35 H 14 0.000018( 34) 12 -0.000101( 74) 7 -0.000002( 113) 0 36 H 14 -0.000114( 35) 12 0.000262( 75) 7 -0.000204( 114) 0 37 H 15 0.000025( 36) 12 0.000001( 76) 7 0.000137( 115) 0 38 H 15 0.000040( 37) 12 -0.000056( 77) 7 -0.000123( 116) 0 39 H 15 -0.000010( 38) 12 -0.000113( 78) 7 -0.000022( 117) 0 40 H 16 -0.000218( 39) 3 -0.000047( 79) 2 -0.000001( 118) 0 41 H 16 0.000074( 40) 3 -0.000111( 80) 2 0.000575( 119) 0 42 H 16 0.000176( 41) 3 0.000068( 81) 2 -0.000458( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.006821658 RMS 0.000672152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 24 out of a maximum of 130 on scan point 7 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 17 16 18 19 20 22 21 23 24 Trust test= 1.14D+00 RLast= 1.15D-01 DXMaxT set to 1.00D-01 Maximum step size ( 0.100) exceeded in linear search. -- Step size scaled by 0.802 Quartic linear search produced a step of 0.87138. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57614 0.00003 0.00005 0.00000 0.00005 2.57618 r2 2.54103 -0.00001 -0.00012 0.00000 -0.00012 2.54091 r3 2.53288 0.00006 -0.00003 0.00000 -0.00003 2.53285 r4 2.58176 -0.00003 -0.00004 0.00000 -0.00004 2.58172 r5 2.65511 -0.00005 0.00009 0.00000 0.00009 2.65520 r6 2.89676 0.00021 0.00043 0.00000 0.00043 2.89719 r7 3.70174 0.00011 0.00027 0.00000 0.00027 3.70202 r8 3.58225 0.00007 0.00006 0.00000 0.00006 3.58231 r9 3.56390 -0.00006 -0.00055 0.00000 -0.00055 3.56335 r10 3.55678 0.00004 0.00021 0.00000 0.00021 3.55699 r11 3.69254 0.00020 0.00029 0.00000 0.00029 3.69283 r12 3.55432 0.00003 0.00017 0.00000 0.00017 3.55448 r13 3.57431 0.00007 0.00040 0.00000 0.00040 3.57472 r14 3.57006 -0.00012 -0.00016 0.00000 -0.00016 3.56989 r15 2.82638 -0.00008 -0.00008 0.00000 -0.00008 2.82630 r16 2.00608 -0.00006 -0.00008 0.00000 -0.00008 2.00600 r17 2.02122 -0.00003 0.00002 0.00000 0.00002 2.02124 r18 2.01944 0.00005 0.00003 0.00000 0.00003 2.01946 r19 2.00825 -0.00004 -0.00002 0.00000 -0.00002 2.00823 r20 2.07531 0.00008 0.00003 0.00000 0.00003 2.07533 r21 2.05790 -0.00001 -0.00003 0.00000 -0.00003 2.05787 r22 2.05246 0.00002 0.00028 0.00000 0.00028 2.05274 r23 2.05626 -0.00004 -0.00014 0.00000 -0.00014 2.05613 r24 2.05573 0.00003 0.00019 0.00000 0.00019 2.05593 r25 2.05742 -0.00004 0.00003 0.00000 0.00003 2.05745 r26 2.04504 0.00006 -0.00018 0.00000 -0.00018 2.04487 r27 2.05636 0.00002 0.00009 0.00000 0.00009 2.05645 r28 2.05027 -0.00009 -0.00026 0.00000 -0.00026 2.05002 r29 2.05759 -0.00007 -0.00007 0.00000 -0.00007 2.05752 r30 2.05865 -0.00001 0.00000 0.00000 0.00000 2.05865 r31 2.04867 -0.00010 -0.00042 0.00000 -0.00042 2.04825 r32 2.05167 -0.00001 0.00028 0.00000 0.00028 2.05195 r33 2.05749 -0.00003 -0.00003 0.00000 -0.00003 2.05746 r34 2.05769 0.00002 -0.00011 0.00000 -0.00011 2.05758 r35 2.05161 -0.00011 0.00000 0.00000 0.00000 2.05161 r36 2.05718 0.00003 0.00002 0.00000 0.00002 2.05719 r37 2.05127 0.00004 -0.00001 0.00000 -0.00001 2.05125 r38 2.05317 -0.00001 0.00003 0.00000 0.00003 2.05319 r39 2.03974 -0.00022 -0.00027 0.00000 -0.00027 2.03947 r40 2.03932 0.00007 0.00022 0.00000 0.00022 2.03953 r41 2.03609 0.00018 0.00009 0.00000 0.00009 2.03618 a1 2.12038 0.00004 0.00015 0.00000 0.00015 2.12053 a2 2.08014 0.00054 0.00002 0.00000 0.00002 2.08015 a3 2.12079 0.00008 -0.00011 0.00000 -0.00011 2.12068 a4 2.11908 -0.00019 -0.00008 0.00000 -0.00008 2.11900 a5 2.13101 0.00048 0.00108 0.00000 0.00108 2.13209 a6 2.05683 0.00011 0.00013 0.00000 0.00013 2.05696 a7 2.02536 -0.00015 -0.00085 0.00000 -0.00085 2.02451 a8 1.87246 0.00043 0.00091 0.00000 0.00091 1.87336 a9 1.92447 0.00042 0.00158 0.00000 0.00158 1.92605 a10 1.98829 0.00024 0.00057 0.00000 0.00057 1.98886 a11 1.97576 -0.00002 -0.00021 0.00000 -0.00021 1.97555 a12 1.90065 0.00103 0.00206 0.00000 0.00206 1.90271 a13 1.93621 -0.00017 -0.00101 0.00000 -0.00101 1.93520 a14 2.08687 0.00063 0.00020 0.00000 0.00020 2.08707 a15 2.05700 -0.00015 -0.00036 0.00000 -0.00036 2.05664 a16 2.12577 -0.00003 -0.00008 0.00000 -0.00008 2.12570 a17 2.04221 -0.00008 -0.00004 0.00000 -0.00004 2.04216 a18 2.04673 0.00003 0.00006 0.00000 0.00006 2.04679 a19 1.82741 -0.00029 -0.00059 0.00000 -0.00059 1.82682 a20 1.85372 -0.00004 0.00060 0.00000 0.00060 1.85432 a21 1.99419 0.00024 -0.00181 0.00000 -0.00181 1.99238 a22 1.98732 0.00002 0.00099 0.00000 0.00099 1.98832 a23 1.89765 0.00004 -0.00092 0.00000 -0.00092 1.89673 a24 1.95515 -0.00007 -0.00111 0.00000 -0.00111 1.95404 a25 1.99092 -0.00006 0.00182 0.00000 0.00182 1.99274 a26 1.91181 -0.00001 -0.00095 0.00000 -0.00095 1.91086 a27 1.98540 0.00007 0.00119 0.00000 0.00119 1.98659 a28 1.94149 0.00012 0.00021 0.00000 0.00021 1.94170 a29 1.86689 0.00002 -0.00005 0.00000 -0.00005 1.86685 a30 1.99990 0.00008 0.00134 0.00000 0.00134 2.00124 a31 1.96603 0.00007 -0.00102 0.00000 -0.00102 1.96501 a32 1.90918 -0.00002 -0.00130 0.00000 -0.00130 1.90787 a33 1.91854 -0.00010 0.00174 0.00000 0.00174 1.92028 a34 2.02632 0.00026 -0.00033 0.00000 -0.00033 2.02600 a35 1.89229 0.00000 0.00082 0.00000 0.00082 1.89311 a36 1.99997 -0.00006 -0.00013 0.00000 -0.00013 1.99984 a37 1.95906 -0.00011 -0.00071 0.00000 -0.00071 1.95835 a38 1.90280 -0.00005 -0.00045 0.00000 -0.00045 1.90235 a39 1.90264 -0.00011 0.00027 0.00000 0.00027 1.90291 a40 1.89820 0.00007 0.00013 0.00000 0.00013 1.89833 d1 -0.01245 0.00044 -0.00009 0.00000 -0.00009 -0.01254 d2 0.01092 0.00012 -0.00005 0.00000 -0.00005 0.01087 d3 0.00074 -0.00086 0.00006 0.00000 0.00006 0.00080 d4 3.13159 -0.00061 -0.00203 0.00000 -0.00203 3.12957 d6 5.61215 0.00020 0.00135 0.00000 0.00135 5.61349 d7 3.58534 -0.00023 0.00123 0.00000 0.00123 3.58656 d8 1.43899 -0.00022 0.00068 0.00000 0.00068 1.43968 d10 3.30582 -0.00052 -0.00108 0.00000 -0.00108 3.30474 d11 1.27730 0.00031 -0.00190 0.00000 -0.00190 1.27539 d12 5.41972 0.00003 -0.00147 0.00000 -0.00147 5.41825 d13 3.14696 -0.00128 -0.00887 0.00000 -0.00887 3.13809 d14 3.12141 0.00008 -0.00085 0.00000 -0.00085 3.12056 d15 3.14362 0.00012 0.00025 0.00000 0.00025 3.14387 d16 3.15288 0.00016 0.00048 0.00000 0.00048 3.15336 d17 3.14863 0.00007 0.00112 0.00000 0.00112 3.14975 d18 4.85697 0.00055 0.00064 0.00000 0.00064 4.85761 d19 3.36402 -0.00007 0.00869 0.00000 0.00869 3.37271 d20 1.32614 -0.00009 0.00855 0.00000 0.00855 1.33468 d21 5.39937 0.00007 0.00947 0.00000 0.00947 5.40884 d22 2.74878 0.00007 0.01892 0.00000 0.01892 2.76770 d23 0.69133 0.00010 0.02021 0.00000 0.02021 0.71154 d24 4.83275 0.00006 0.01944 0.00000 0.01944 4.85219 d25 3.15523 -0.00002 -0.01386 0.00000 -0.01386 3.14137 d26 1.06142 -0.00006 -0.01383 0.00000 -0.01383 1.04760 d27 5.21750 0.00000 -0.01446 0.00000 -0.01446 5.20304 d28 3.21678 -0.00001 -0.01222 0.00000 -0.01222 3.20456 d29 1.15061 0.00001 -0.01278 0.00000 -0.01278 1.13783 d30 5.26248 -0.00001 -0.01282 0.00000 -0.01282 5.24966 d31 3.16236 0.00008 -0.01635 0.00000 -0.01635 3.14600 d32 1.12029 0.00000 -0.01675 0.00000 -0.01675 1.10354 d33 5.28087 -0.00020 -0.01865 0.00000 -0.01865 5.26222 d34 3.40277 0.00014 -0.01963 0.00000 -0.01963 3.38314 d35 1.32524 -0.00012 -0.02053 0.00000 -0.02053 1.30472 d36 5.46164 -0.00002 -0.01943 0.00000 -0.01943 5.44221 d37 1.02719 0.00000 -0.04209 0.00000 -0.04209 0.98510 d38 5.19913 0.00058 -0.04147 0.00000 -0.04147 5.15767 d39 3.11522 -0.00046 -0.04395 0.00000 -0.04395 3.07128 d5 6.84130 0.00030 -0.00015 0.00000 -0.00015 6.84114 d9 2.87979 0.00682 0.00000 0.00000 0.00000 2.87979 Item Value Threshold Converged? Maximum Force 0.001282 0.002500 YES RMS Force 0.000254 0.001667 YES Maximum Displacement 0.043948 0.010000 NO RMS Displacement 0.009167 0.006667 NO Predicted change in Energy=-1.262635D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.363258( 1) 3 3 N 2 1.344592( 2) 1 121.497( 42) 4 4 C 3 1.340328( 3) 2 119.184( 43) 1 -0.718( 82) 0 5 5 C 4 1.366189( 4) 3 121.506( 44) 2 0.623( 83) 0 6 6 C 1 1.405071( 5) 2 121.410( 45) 3 0.046( 84) 0 7 7 C 6 1.533128( 6) 1 122.160( 46) 2 179.311( 85) 0 8 8 Si 7 1.959024( 7) 6 117.855( 47) 1 391.969( 86) 0 9 9 C 8 1.895678( 8) 7 115.996( 48) 6 321.630( 87) 0 10 10 C 8 1.885644( 9) 7 107.336( 49) 6 205.495( 88) 0 11 11 C 8 1.882279( 10) 7 110.354( 50) 6 82.487( 89) 0 12 12 Si 7 1.954160( 11) 6 113.953( 51) 1 165.000( 90) 0 13 13 C 12 1.880952( 12) 7 113.191( 52) 6 189.348( 91) 0 14 14 C 12 1.891659( 13) 7 109.017( 53) 6 73.075( 92) 0 15 15 C 12 1.889107( 14) 7 110.879( 54) 6 310.443( 93) 0 16 16 C 3 1.495615( 15) 2 119.580( 55) 1 179.799( 94) 0 17 17 H 1 1.061531( 16) 2 117.837( 56) 3 178.795( 95) 0 18 18 H 2 1.069592( 17) 1 121.793( 57) 6 180.130( 96) 0 19 19 H 4 1.068654( 18) 3 117.007( 58) 2 180.674( 97) 0 20 20 H 5 1.062712( 19) 4 117.272( 59) 3 180.467( 98) 0 21 21 H 7 1.098219( 20) 6 104.669( 60) 1 278.320( 99) 0 22 22 H 9 1.088976( 21) 8 106.245( 61) 7 193.242(100) 0 23 23 H 9 1.086262( 22) 8 114.155( 62) 7 76.472(101) 0 24 24 H 9 1.088056( 23) 8 113.922( 63) 7 309.904(102) 0 25 25 H 10 1.087949( 24) 8 108.675( 64) 7 158.578(103) 0 26 26 H 10 1.088757( 25) 8 111.958( 65) 7 40.768(104) 0 27 27 H 10 1.082098( 26) 8 114.175( 66) 7 278.010(105) 0 28 28 H 11 1.088229( 27) 8 109.484( 67) 7 179.987(106) 0 29 29 H 11 1.084822( 28) 8 113.823( 68) 7 60.023(107) 0 30 30 H 11 1.088795( 29) 8 111.251( 69) 7 298.112(108) 0 31 31 H 13 1.089391( 30) 12 106.962( 70) 7 183.608(109) 0 32 32 H 13 1.083886( 31) 12 114.663( 71) 7 65.193(110) 0 33 33 H 13 1.085845( 32) 12 112.587( 72) 7 300.783(111) 0 34 34 H 14 1.088762( 33) 12 109.313( 73) 7 180.253(112) 0 35 35 H 14 1.088825( 34) 12 110.024( 74) 7 63.228(113) 0 36 36 H 14 1.085667( 35) 12 116.081( 75) 7 301.503(114) 0 37 37 H 15 1.088619( 36) 12 108.467( 76) 7 193.840(115) 0 38 38 H 15 1.085476( 37) 12 114.582( 77) 7 74.755(116) 0 39 39 H 15 1.086502( 38) 12 112.205( 78) 7 311.816(117) 0 40 40 H 16 1.079241( 39) 3 108.997( 79) 2 56.442(118) 0 41 41 H 16 1.079273( 40) 3 109.029( 80) 2 295.513(119) 0 42 42 H 16 1.077501( 41) 3 108.766( 81) 2 175.971(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.363258 3 7 0 1.146485 0.000000 2.065754 4 6 0 2.315084 -0.014674 1.409522 5 6 0 2.367296 -0.016948 0.044333 6 6 0 1.199174 -0.000962 -0.732261 7 6 0 1.219281 -0.016587 -2.265178 8 14 0 -0.242928 0.882830 -3.208983 9 6 0 -1.964883 0.703488 -2.436779 10 6 0 -0.403912 0.068340 -4.902011 11 6 0 0.092096 2.731394 -3.325351 12 14 0 2.951997 0.447171 -3.040655 13 6 0 2.887077 0.694900 -4.904092 14 6 0 4.147977 -0.995908 -2.784663 15 6 0 3.628826 2.035931 -2.274842 16 6 0 1.096458 0.004559 3.560525 17 1 0 -0.938485 -0.019742 -0.495686 18 1 0 -0.909102 -0.001338 1.926781 19 1 0 3.204317 -0.025370 2.002119 20 1 0 3.329606 -0.036627 -0.406144 21 1 0 1.074947 -1.071450 -2.534467 22 1 0 -2.673597 1.043841 -3.190272 23 1 0 -2.127176 1.327469 -1.562551 24 1 0 -2.238511 -0.323159 -2.202278 25 1 0 -1.402929 0.260644 -5.287519 26 1 0 -0.289564 -1.012952 -4.846125 27 1 0 0.297401 0.436387 -5.639330 28 1 0 -0.727668 3.216432 -3.851629 29 1 0 1.005374 2.978638 -3.856042 30 1 0 0.149982 3.184952 -2.337217 31 1 0 3.907669 0.882937 -5.235462 32 1 0 2.288843 1.538867 -5.227580 33 1 0 2.541471 -0.189628 -5.430615 34 1 0 5.116680 -0.740754 -3.211175 35 1 0 3.790494 -1.875453 -3.317717 36 1 0 4.320877 -1.295751 -1.755648 37 1 0 4.453145 2.391569 -2.890562 38 1 0 4.018003 1.921736 -1.267986 39 1 0 2.886133 2.828568 -2.249949 40 1 0 0.519378 -0.843770 3.895304 41 1 0 0.647170 0.927194 3.894762 42 1 0 2.101860 -0.067825 3.941228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363258 0.000000 3 N 2.362576 1.344592 0.000000 4 C 2.710458 2.315593 1.340328 0.000000 5 C 2.367772 2.709971 2.361527 1.366189 0.000000 6 C 1.405071 2.414378 2.798511 2.415094 1.402806 7 C 2.572538 3.827854 4.331575 3.834606 2.579105 8 Si 3.337061 4.663024 5.525640 5.355327 4.266959 9 C 3.208357 4.335429 5.517998 5.798957 5.044078 10 C 4.919099 6.278648 7.138498 6.872793 5.670379 11 C 4.304295 5.426975 6.134840 5.907757 4.907616 12 Si 4.261436 5.320592 5.434635 4.519185 3.174025 13 C 5.733081 6.935256 7.217430 6.379058 5.026312 14 C 5.094300 5.950025 5.790279 4.681186 3.483160 15 C 4.742183 5.527130 5.398871 4.416496 3.344300 16 C 3.725530 2.455651 1.495615 2.472293 3.738863 17 H 1.061531 2.082503 3.302796 3.770352 3.349600 18 H 2.130482 1.069592 2.060280 3.265442 3.778709 19 H 3.778461 3.267481 2.058972 1.068654 2.129225 20 H 3.354485 3.770729 3.298126 2.079995 1.062712 21 H 2.954156 4.182796 4.723892 4.267290 3.071213 22 H 4.291336 5.382598 6.580915 6.867714 6.082644 23 H 2.954423 3.853234 5.063953 5.510738 4.958812 24 H 3.156801 4.222371 5.456989 5.820266 5.133663 25 H 5.476678 6.802131 7.787045 7.664840 6.536077 26 H 4.959319 6.298124 7.131787 6.849370 5.653982 27 H 5.664002 7.022472 7.763999 7.345802 6.065806 28 H 5.070501 6.170088 6.990944 6.883174 5.933976 29 H 4.975151 6.092960 6.630224 6.196888 5.103067 30 H 3.953352 4.884663 5.524770 5.381758 4.565132 31 H 6.592383 7.719622 7.855665 6.891868 5.573040 32 H 5.910542 7.144653 7.540942 6.816546 5.497252 33 H 5.998884 7.256152 7.627417 6.846118 5.480439 34 H 6.086113 6.903229 6.645084 5.452245 4.322192 35 H 5.375167 6.308462 6.284096 5.290191 4.096695 36 H 4.840583 5.484207 5.134087 3.960134 2.948177 37 H 5.822839 6.606443 6.420177 5.371409 4.331897 38 H 4.630897 5.173090 4.801303 3.717346 2.864526 39 H 4.625238 5.420869 5.445407 4.669245 3.691867 40 H 4.019340 2.719000 2.110087 3.176646 4.350680 41 H 4.055575 2.772549 2.110515 3.137749 4.321578 42 H 4.467180 3.326912 2.105884 2.541225 3.906256 6 7 8 9 10 6 C 0.000000 7 C 1.533128 0.000000 8 Si 2.999149 1.959024 0.000000 9 C 3.662361 3.269076 1.895678 0.000000 10 C 4.467830 3.097557 1.885644 2.986204 0.000000 11 C 3.926259 3.153714 1.882279 3.022107 3.134284 12 Si 2.932899 1.954160 3.228882 4.960451 3.856201 13 C 4.553835 3.201816 3.564497 5.443273 3.350103 14 C 3.727963 3.131484 4.794762 6.354213 5.131810 15 C 3.525861 3.165253 4.146412 5.752496 5.199654 16 C 4.294018 5.827035 6.956403 6.769635 8.594748 17 H 2.150792 2.790531 2.942858 2.311794 4.439507 18 H 3.393425 4.701358 5.253723 4.544458 6.847808 19 H 3.390874 4.706407 6.313787 6.852421 7.790707 20 H 2.155543 2.812451 4.632958 5.718641 5.844912 21 H 2.099839 1.098219 2.451729 3.521437 3.015197 22 H 4.704443 4.139421 2.436068 1.088976 3.005515 23 H 3.676780 3.674091 2.541424 1.086262 3.963211 24 H 3.752658 3.471926 2.539727 1.088056 3.287489 25 H 5.252595 4.010909 2.460291 2.939153 1.087949 26 H 4.490472 3.151293 2.505274 3.399678 1.088757 27 H 5.008372 3.527031 2.529397 3.930089 1.082098 28 H 4.877991 4.093879 2.468535 3.138055 3.334457 29 H 4.321294 3.398232 2.523758 4.001630 3.398525 30 H 3.718431 3.376158 2.492813 3.261936 4.074093 31 H 5.328793 4.105991 4.618882 6.507818 4.400510 32 H 4.875074 3.512723 3.303783 5.155639 3.085348 33 H 4.889978 3.434839 3.720039 5.483424 3.003539 34 H 4.694589 4.075420 5.600127 7.268704 5.830137 35 H 4.112571 3.342807 4.887580 6.367995 4.886856 36 H 3.531123 3.393490 5.261816 6.631114 5.838148 37 H 4.579388 4.080221 4.942751 6.651814 5.747550 38 H 3.453920 3.547440 4.796074 6.216521 6.016190 39 H 3.627044 3.297504 3.807449 5.299361 5.047444 40 H 4.752558 6.255049 7.350725 6.975732 8.892535 41 H 4.751371 6.258026 7.159429 6.852829 8.900878 42 H 4.760338 6.269054 7.584675 7.603440 9.192405 11 12 13 14 15 11 C 0.000000 12 Si 3.671207 0.000000 13 C 3.801533 1.880952 0.000000 14 C 5.534916 1.891659 2.990096 0.000000 15 C 3.754423 1.889107 3.043273 3.117929 0.000000 16 C 7.473932 6.871281 8.679436 7.111547 6.677639 17 H 4.078952 4.672336 5.880448 5.662544 5.315215 18 H 6.004591 6.307509 7.845798 6.982902 6.511290 19 H 6.757781 5.071147 6.950912 4.974507 4.766715 20 H 5.163834 2.705051 4.578482 2.692082 2.806610 21 H 4.006635 2.466932 3.466832 3.084123 4.030573 22 H 3.242706 5.659126 5.829239 7.131547 6.445369 23 H 3.162853 5.362622 6.058776 6.802145 5.843016 24 H 4.002913 5.313912 5.882847 6.448177 6.324256 25 H 3.491391 4.903934 4.328943 6.217376 6.127513 26 H 4.059378 3.987405 3.607099 4.893024 5.591150 27 H 3.265533 3.714849 2.704409 5.002752 4.997670 28 H 1.088229 4.676154 4.531245 6.531013 4.781095 29 H 1.084822 3.295834 3.139215 5.178882 3.204900 30 H 1.088795 3.980146 4.503431 5.802048 3.664218 31 H 4.650152 2.433182 1.089391 3.097454 3.189423 32 H 3.141066 2.532630 1.083886 3.981118 3.280440 33 H 4.354761 2.507180 1.085845 3.198752 4.011777 34 H 6.108625 2.475095 3.146140 1.088762 3.286398 35 H 5.907728 2.484838 3.152691 1.088825 4.051252 36 H 6.046855 2.561807 3.991387 1.085667 3.442180 37 H 4.395825 2.461028 3.063587 3.402844 1.088619 38 H 4.505668 2.540289 4.000673 3.290874 1.085476 39 H 2.995426 2.510101 3.405440 4.062608 1.086502 40 H 8.068596 7.462687 9.241368 7.603410 7.485456 41 H 7.462793 7.324115 9.082454 7.782589 6.941439 42 H 8.042260 7.052280 8.912799 7.091230 6.737725 16 17 18 19 20 16 C 0.000000 17 H 4.538109 0.000000 18 H 2.586779 2.422715 0.000000 19 H 2.621563 4.837548 4.114179 0.000000 20 H 4.552263 4.269063 4.838433 2.411546 0.000000 21 H 6.189279 3.052315 4.998432 5.119483 3.268655 22 H 7.801710 3.376776 5.512719 7.915428 6.705015 23 H 6.195789 2.089536 3.927450 6.554529 5.742343 24 H 6.666282 2.166699 4.349716 6.884040 5.857655 25 H 9.197847 4.822446 7.235925 8.628287 6.805371 26 H 8.580684 4.509311 6.876005 7.751191 5.810769 27 H 9.244581 5.309664 7.674196 8.188719 6.066650 28 H 8.281521 4.666864 6.616418 7.761195 6.238207 29 H 7.991177 4.905187 6.781336 6.940999 5.137672 30 H 6.767132 3.853058 5.427318 6.202013 4.921140 31 H 9.275982 6.838531 8.676460 7.328186 4.949957 32 H 9.000370 5.935969 7.986486 7.453420 5.177993 33 H 9.108587 6.040900 8.128541 7.464039 5.088210 34 H 7.910347 6.675235 7.953325 5.598870 3.399652 35 H 7.622498 5.811262 7.287199 5.662779 3.474328 36 H 6.352116 5.556671 6.525984 4.120848 2.095036 37 H 7.653867 6.373345 7.595163 5.598169 3.651138 38 H 5.960328 5.378899 6.179087 3.891901 2.247631 39 H 6.703698 5.081142 6.313260 5.130914 3.435931 40 H 1.079241 4.699488 2.573972 3.385680 5.201088 41 H 1.079273 4.763090 2.675277 3.320915 5.159671 42 H 1.077501 5.378868 3.623302 2.230999 4.517518 21 22 23 24 25 21 H 0.000000 22 H 4.353863 0.000000 23 H 4.117405 1.740258 0.000000 24 H 3.413106 1.741873 1.773758 0.000000 25 H 3.936196 2.574187 3.941831 3.249266 0.000000 26 H 2.684972 3.557508 4.431281 3.356208 1.748273 27 H 3.538124 3.897911 4.826254 4.338327 1.745216 28 H 4.834281 2.990683 3.281263 4.187088 3.354764 29 H 4.260823 4.209693 4.218926 4.915240 3.903401 30 H 4.360209 3.644812 3.039046 4.246168 4.434793 31 H 4.374850 6.893602 7.078647 6.959195 5.347187 32 H 3.942100 5.387159 5.742678 5.754696 3.907253 33 H 3.363923 5.808400 6.249781 5.769594 3.972595 34 H 4.111314 7.992098 7.711612 7.435798 6.915151 35 H 2.938383 7.093870 6.954001 6.324771 5.951023 36 H 3.345584 7.513621 6.963903 6.646125 6.903509 37 H 4.850931 7.259246 6.796805 7.254085 6.676815 38 H 4.384600 7.017364 6.180869 6.712408 6.949991 39 H 4.309465 5.914394 5.278170 6.016447 5.849540 40 H 6.457744 7.997722 6.442570 6.712489 9.446652 41 H 6.746299 7.825523 6.135102 6.860353 9.431939 42 H 6.632981 8.654426 7.079772 7.526400 9.877308 26 27 28 29 30 26 H 0.000000 27 H 1.753364 0.000000 28 H 4.366766 3.460533 0.000000 29 H 4.311603 3.185024 1.749285 0.000000 30 H 4.910215 4.298870 1.750629 1.755304 0.000000 31 H 4.621985 3.660130 5.370897 3.836414 5.274401 32 H 3.647666 2.313188 3.715750 2.366717 3.954557 33 H 3.005703 2.339082 4.978123 3.857043 5.164893 34 H 5.654611 5.523319 7.087024 5.581448 6.390858 35 H 4.441488 4.789174 6.828333 5.622178 6.310499 36 H 5.557624 5.854199 7.088070 5.802983 6.149088 37 H 6.156971 5.352446 5.333373 3.628213 4.410540 38 H 6.322231 5.929400 5.556333 4.109867 4.207203 39 H 5.619828 4.889987 3.971822 2.477764 2.760643 40 H 8.780410 9.622750 8.834893 8.656233 7.430436 41 H 9.002485 9.553121 8.193739 8.025690 6.646971 42 H 9.155859 9.762038 8.917466 8.442786 7.335479 31 32 33 34 35 31 H 0.000000 32 H 1.746684 0.000000 33 H 1.747849 1.758618 0.000000 34 H 2.862834 4.154422 3.444032 0.000000 35 H 3.361575 4.190479 2.977651 1.748617 0.000000 36 H 4.126321 4.921233 4.230269 1.749252 1.748547 37 H 2.841140 3.297418 4.094991 3.217845 4.339245 38 H 4.102700 4.337623 4.895456 3.474469 4.321088 39 H 3.707062 3.299451 4.398288 4.317332 4.907730 40 H 9.891053 9.593487 9.565016 8.464505 7.987005 41 H 9.695040 9.289045 9.581144 8.558791 8.351956 42 H 9.400879 9.310395 9.382939 7.790946 7.668851 36 37 38 39 40 36 H 0.000000 37 H 3.860292 0.000000 38 H 3.268298 1.744375 0.000000 39 H 4.394637 1.748394 1.751492 0.000000 40 H 6.825609 8.484688 6.822607 7.540009 0.000000 41 H 7.096812 7.916467 6.245446 6.810701 1.775569 42 H 6.235883 7.632202 5.896259 6.880032 1.763080 41 42 41 H 0.000000 42 H 1.763050 0.000000 Interatomic angles: C1-C2-N3=121.4974 C2-N3-C4=119.1841 N3-C4-C5=121.5059 C2-C1-C6=121.4098 C1-C6-C7=122.1599 C6-C7-Si8=117.8552 C7-Si8-C9=115.9962 C7-Si8-C10=107.3358 C9-Si8-C10=104.3193 C7-Si8-C11=110.3544 C9-Si8-C11=106.2466 C10-Si8-C11=112.575 C6-C7-Si12=113.9532 Si8-C7-Si12=111.2031 C7-Si12-C13=113.1906 C7-Si12-C14=109.0171 C13-Si12-C14=104.8542 C7-Si12-C15=110.8791 C13-Si12-C15=107.6505 C14-Si12-C15=111.1125 C2-N3-C16=119.5804 C4-N3-C16=121.2334 C2-C1-H17=117.8368 C6-C1-H17=120.7414 C1-C2-H18=121.7934 N3-C2-H18=116.7092 N3-C4-H19=117.0072 C5-C4-H19=121.4869 C4-C5-H20=117.2724 C6-C7-H21=104.6692 Si8-C7-H21=102.9888 Si12-C7-H21=104.3105 Si8-C9-H22=106.2448 Si8-C9-H23=114.1549 H22-C9-H23=106.2661 Si8-C9-H24=113.9222 H22-C9-H24=106.2819 H23-C9-H24=109.3284 Si8-C10-H25=108.6746 Si8-C10-H26=111.958 H25-C10-H26=106.8685 Si8-C10-H27=114.1754 H25-C10-H27=107.0715 H26-C10-H27=107.74 Si8-C11-H28=109.4843 Si8-C11-H29=113.8232 H28-C11-H29=107.2185 Si8-C11-H30=111.2515 H28-C11-H30=107.0543 H29-C11-H30=107.7143 Si12-C13-H31=106.9625 Si12-C13-H32=114.6626 H31-C13-H32=106.9714 Si12-C13-H33=112.5867 H31-C13-H33=106.9353 H32-C13-H33=108.2942 Si12-C14-H34=109.313 Si12-C14-H35=110.0237 H34-C14-H35=106.8364 Si12-C14-H36=116.0812 H34-C14-H36=107.1172 H35-C14-H36=107.0502 Si12-C15-H37=108.4671 Si12-C15-H38=114.5823 H37-C15-H38=106.7092 Si12-C15-H39=112.2052 H37-C15-H39=106.9918 H38-C15-H39=107.4921 N3-C16-H40=108.9967 N3-C16-H41=109.0288 H40-C16-H41=110.6896 N3-C16-H42=108.7661 H40-C16-H42=109.6654 H41-C16-H42=109.6602 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.723587 1.206498 -0.386623 2 6 0 -3.074432 1.185753 -0.204245 3 7 0 -3.735847 0.036202 0.017090 4 6 0 -3.052163 -1.116315 0.044660 5 6 0 -1.698125 -1.147666 -0.134415 6 6 0 -0.961842 0.026331 -0.352324 7 6 0 0.555674 0.027901 -0.570552 8 14 0 1.564654 1.597389 0.026474 9 6 0 0.723859 3.275678 -0.238110 10 6 0 3.130534 1.690117 -1.019984 11 6 0 1.932630 1.477319 1.868524 12 14 0 1.437354 -1.628570 -0.025128 13 6 0 3.314360 -1.507455 -0.037676 14 6 0 1.030540 -2.985174 -1.279122 15 6 0 0.907436 -2.131244 1.717064 16 6 0 -5.217922 0.063671 0.215993 17 1 0 -1.263396 2.144033 -0.576626 18 1 0 -3.660501 2.080083 -0.231160 19 1 0 -3.613866 -2.009873 0.212183 20 1 0 -1.225220 -2.098967 -0.107163 21 1 0 0.679746 0.054994 -1.661404 22 1 0 1.493706 4.029985 -0.082471 23 1 0 -0.065451 3.494796 0.475291 24 1 0 0.348520 3.426758 -1.248141 25 1 0 3.507540 2.710303 -0.993157 26 1 0 2.936750 1.452284 -2.064626 27 1 0 3.930643 1.046689 -0.678280 28 1 0 2.492954 2.354992 2.184705 29 1 0 2.518556 0.606405 2.142454 30 1 0 1.014752 1.456541 2.453795 31 1 0 3.698259 -2.494759 0.216536 32 1 0 3.727534 -0.811964 0.683704 33 1 0 3.709583 -1.257075 -1.017558 34 1 0 1.515950 -3.911828 -0.977308 35 1 0 1.432529 -2.722330 -2.256290 36 1 0 -0.023214 -3.206801 -1.417529 37 1 0 1.589145 -2.900128 2.076481 38 1 0 -0.093462 -2.546186 1.782537 39 1 0 0.964295 -1.303414 2.418455 40 1 0 -5.678412 0.535009 -0.638729 41 1 0 -5.441657 0.610175 1.119379 42 1 0 -5.574240 -0.949100 0.307326 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5644663 0.3012653 0.2262943 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1419.2366695166 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65609952 A.U. after 10 cycles Convg = 0.5587D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000105788 -0.003538885 -0.000105598 2 6 0.000056163 0.000239402 0.000049053 3 7 -0.000524161 -0.000805384 0.000021185 4 6 0.000082438 0.000135935 -0.000035428 5 6 0.000037833 0.000025235 0.000033611 6 6 0.000135599 0.004398652 0.000121728 7 6 -0.000704562 0.001309091 -0.000120433 8 14 0.000181106 -0.000122588 -0.000246316 9 6 0.000039460 0.000041547 0.000078188 10 6 -0.000092529 0.000052260 -0.000003341 11 6 -0.000065351 0.000010893 0.000021897 12 14 0.000641964 -0.001785529 0.000230959 13 6 0.000055209 -0.000177064 -0.000019975 14 6 0.000064958 0.000096031 0.000056146 15 6 0.000068894 -0.000131092 0.000033941 16 6 0.000367559 0.000455528 -0.000026362 17 1 -0.000006457 0.000116740 0.000029084 18 1 0.000017883 -0.000039103 -0.000048804 19 1 0.000019820 -0.000053127 0.000048238 20 1 -0.000068616 -0.000026671 0.000023715 21 1 -0.000269525 -0.000074016 0.000075067 22 1 0.000023109 0.000083084 0.000060048 23 1 -0.000094672 -0.000138945 0.000033432 24 1 -0.000022878 0.000013343 -0.000041803 25 1 0.000022038 0.000009584 -0.000032637 26 1 -0.000060289 0.000009899 0.000026234 27 1 0.000027398 -0.000024145 0.000028928 28 1 -0.000020047 0.000009124 0.000015933 29 1 -0.000031494 -0.000021453 -0.000027221 30 1 0.000027441 -0.000011911 -0.000042124 31 1 -0.000007210 -0.000041658 -0.000003986 32 1 0.000045285 0.000027607 0.000023176 33 1 -0.000001144 0.000065461 -0.000002468 34 1 -0.000013394 0.000019028 0.000024278 35 1 -0.000071499 0.000008216 -0.000036645 36 1 0.000139926 -0.000040162 -0.000168134 37 1 -0.000033087 0.000020579 -0.000072422 38 1 -0.000044790 0.000034397 0.000042326 39 1 0.000007868 -0.000058240 -0.000024780 40 1 0.000065232 0.000119589 -0.000049352 41 1 -0.000206159 -0.000055491 -0.000053937 42 1 0.000104893 -0.000155762 0.000084598 ------------------------------------------------------------------- Cartesian Forces: Max 0.004398652 RMS 0.000561594 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000047( 1) 3 N 2 -0.000079( 2) 1 -0.000184( 42) 4 C 3 0.000027( 3) 2 0.000213( 43) 1 0.000132( 82) 0 5 C 4 -0.000058( 4) 3 -0.000089( 44) 2 0.000000( 83) 0 6 C 1 -0.000063( 5) 2 -0.000056( 45) 3 -0.000884( 84) 0 7 C 6 0.000098( 6) 1 -0.000043( 46) 2 -0.000585( 85) 0 8 Si 7 0.000071( 7) 6 -0.000306( 47) 1 -0.000215( 86) 0 9 C 8 0.000103( 8) 7 -0.000226( 48) 6 -0.000226( 87) 0 10 C 8 -0.000029( 9) 7 0.000285( 49) 6 0.000220( 88) 0 11 C 8 -0.000027( 10) 7 0.000323( 50) 6 0.000077( 89) 0 12 Si 7 0.000258( 11) 6 -0.000314( 51) 1 0.006934( 90) 0 13 C 12 -0.000017( 12) 7 0.000271( 52) 6 -0.000283( 91) 0 14 C 12 -0.000004( 13) 7 0.000865( 53) 6 0.000468( 92) 0 15 C 12 -0.000122( 14) 7 0.000035( 54) 6 0.000016( 93) 0 16 C 3 -0.000055( 15) 2 0.000656( 55) 1 -0.000806( 94) 0 17 H 1 -0.000010( 16) 2 -0.000055( 56) 3 0.000207( 95) 0 18 H 2 -0.000041( 17) 1 -0.000065( 57) 6 0.000067( 96) 0 19 H 4 0.000044( 18) 3 -0.000058( 58) 2 0.000095( 97) 0 20 H 5 -0.000072( 19) 4 0.000015( 59) 3 0.000050( 98) 0 21 H 7 0.000088( 20) 6 -0.000215( 60) 1 0.000513( 99) 0 22 H 9 -0.000031( 21) 8 0.000009( 61) 7 -0.000198( 100) 0 23 H 9 -0.000039( 22) 8 0.000289( 62) 7 -0.000168( 101) 0 24 H 9 -0.000016( 23) 8 0.000020( 63) 7 -0.000086( 102) 0 25 H 10 -0.000007( 24) 8 0.000055( 64) 7 0.000057( 103) 0 26 H 10 -0.000015( 25) 8 -0.000038( 65) 7 0.000119( 104) 0 27 H 10 -0.000010( 26) 8 -0.000031( 66) 7 0.000080( 105) 0 28 H 11 0.000011( 27) 8 0.000001( 67) 7 0.000048( 106) 0 29 H 11 -0.000018( 28) 8 -0.000040( 68) 7 0.000072( 107) 0 30 H 11 -0.000042( 29) 8 0.000024( 69) 7 0.000054( 108) 0 31 H 13 -0.000013( 30) 12 0.000005( 70) 7 0.000080( 109) 0 32 H 13 -0.000010( 31) 12 -0.000037( 71) 7 0.000100( 110) 0 33 H 13 -0.000052( 32) 12 0.000069( 72) 7 0.000042( 111) 0 34 H 14 -0.000017( 33) 12 -0.000031( 73) 7 0.000048( 112) 0 35 H 14 0.000035( 34) 12 -0.000150( 74) 7 -0.000009( 113) 0 36 H 14 -0.000126( 35) 12 0.000347( 75) 7 -0.000131( 114) 0 37 H 15 0.000023( 36) 12 -0.000067( 76) 7 0.000140( 115) 0 38 H 15 0.000020( 37) 12 0.000049( 77) 7 -0.000118( 116) 0 39 H 15 -0.000048( 38) 12 -0.000084( 78) 7 -0.000013( 117) 0 40 H 16 -0.000144( 39) 3 -0.000009( 79) 2 -0.000026( 118) 0 41 H 16 0.000022( 40) 3 -0.000117( 80) 2 0.000408( 119) 0 42 H 16 0.000138( 41) 3 0.000078( 81) 2 -0.000285( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.006933949 RMS 0.000667037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 25 out of a maximum of 130 on scan point 7 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 17 18 19 20 22 21 24 25 Eigenvalues --- -0.00023 0.00081 0.00225 0.00313 0.00418 Eigenvalues --- 0.00520 0.00776 0.02084 0.03576 0.03963 Eigenvalues --- 0.04205 0.06759 0.07560 0.07653 0.07770 Eigenvalues --- 0.07854 0.07993 0.08082 0.08112 0.08261 Eigenvalues --- 0.08428 0.08620 0.08722 0.09177 0.09531 Eigenvalues --- 0.09697 0.10714 0.12933 0.13300 0.15750 Eigenvalues --- 0.16792 0.17567 0.17813 0.18323 0.18494 Eigenvalues --- 0.18673 0.19306 0.19602 0.19866 0.20112 Eigenvalues --- 0.20483 0.20596 0.21263 0.21779 0.22211 Eigenvalues --- 0.23053 0.24294 0.26017 0.26810 0.28277 Eigenvalues --- 0.29929 0.30112 0.30201 0.30616 0.31109 Eigenvalues --- 0.31422 0.31467 0.31727 0.32273 0.32448 Eigenvalues --- 0.32580 0.32814 0.33126 0.33571 0.33719 Eigenvalues --- 0.33767 0.34104 0.34235 0.34440 0.35110 Eigenvalues --- 0.35134 0.35613 0.36231 0.36405 0.37610 Eigenvalues --- 0.37672 0.38325 0.38333 0.38354 0.38403 Eigenvalues --- 0.38437 0.38495 0.38519 0.38540 0.38575 Eigenvalues --- 0.38617 0.38755 0.38951 0.39174 0.39289 Eigenvalues --- 0.39413 0.39515 0.39794 0.39963 0.40446 Eigenvalues --- 0.40720 0.41016 0.41184 0.41253 0.41318 Eigenvalues --- 0.41621 0.43881 0.44668 0.45837 0.47270 Eigenvalues --- 0.48375 0.49077 0.49687 0.51845 0.56233 Eigenvalues --- 0.57989 0.60161 0.61839 0.75951 0.83866 Eigenvalues --- 0.92775 2.11750 3.46842 24.160071000.00000 RFO step: Lambda=-2.96700654D-04. Quartic linear search produced a step of 0.23512. Maximum step size ( 0.100) exceeded in Quadratic search. -- Step size scaled by 0.051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57618 0.00005 0.00001 -0.00001 0.00001 2.57619 r2 2.54091 -0.00008 -0.00003 -0.00002 -0.00005 2.54086 r3 2.53285 0.00003 -0.00001 0.00004 0.00004 2.53289 r4 2.58172 -0.00006 -0.00001 0.00000 -0.00001 2.58172 r5 2.65520 -0.00006 0.00002 -0.00006 -0.00004 2.65516 r6 2.89719 0.00010 0.00010 -0.00001 0.00009 2.89728 r7 3.70202 0.00007 0.00006 0.00050 0.00056 3.70258 r8 3.58231 0.00010 0.00001 -0.00025 -0.00023 3.58208 r9 3.56335 -0.00003 -0.00013 -0.00045 -0.00058 3.56277 r10 3.55699 -0.00003 0.00005 -0.00004 0.00000 3.55699 r11 3.69283 0.00026 0.00007 0.00053 0.00060 3.69342 r12 3.55448 -0.00002 0.00004 0.00023 0.00027 3.55475 r13 3.57472 0.00000 0.00010 -0.00008 0.00001 3.57473 r14 3.56989 -0.00012 -0.00004 -0.00013 -0.00017 3.56972 r15 2.82630 -0.00006 -0.00002 -0.00005 -0.00007 2.82623 r16 2.00600 -0.00001 -0.00002 0.00003 0.00001 2.00602 r17 2.02124 -0.00004 0.00000 0.00000 0.00001 2.02124 r18 2.01946 0.00004 0.00001 0.00000 0.00001 2.01947 r19 2.00823 -0.00007 0.00000 -0.00003 -0.00003 2.00820 r20 2.07533 0.00009 0.00001 -0.00011 -0.00010 2.07523 r21 2.05787 -0.00003 -0.00001 0.00012 0.00012 2.05798 r22 2.05274 -0.00004 0.00007 -0.00017 -0.00011 2.05263 r23 2.05613 -0.00002 -0.00003 0.00000 -0.00003 2.05610 r24 2.05593 -0.00001 0.00005 0.00013 0.00018 2.05610 r25 2.05745 -0.00001 0.00001 0.00012 0.00013 2.05758 r26 2.04487 -0.00001 -0.00004 -0.00024 -0.00028 2.04458 r27 2.05645 0.00001 0.00002 0.00003 0.00005 2.05650 r28 2.05002 -0.00002 -0.00006 -0.00016 -0.00022 2.04980 r29 2.05752 -0.00004 -0.00002 -0.00003 -0.00005 2.05748 r30 2.05865 -0.00001 0.00000 -0.00001 -0.00001 2.05864 r31 2.04825 -0.00001 -0.00010 -0.00015 -0.00025 2.04800 r32 2.05195 -0.00005 0.00007 0.00014 0.00020 2.05215 r33 2.05746 -0.00002 -0.00001 0.00000 -0.00001 2.05745 r34 2.05758 0.00003 -0.00003 0.00000 -0.00002 2.05756 r35 2.05161 -0.00013 0.00000 -0.00004 -0.00004 2.05157 r36 2.05719 0.00002 0.00000 0.00007 0.00007 2.05726 r37 2.05125 0.00002 0.00000 -0.00012 -0.00012 2.05113 r38 2.05319 -0.00005 0.00001 -0.00003 -0.00002 2.05317 r39 2.03947 -0.00014 -0.00006 -0.00017 -0.00024 2.03923 r40 2.03953 0.00002 0.00005 0.00016 0.00021 2.03974 r41 2.03618 0.00014 0.00002 0.00003 0.00005 2.03623 a1 2.12053 -0.00018 0.00004 0.00001 0.00004 2.12057 a2 2.08015 0.00021 0.00000 0.00000 0.00000 2.08016 a3 2.12068 -0.00009 -0.00003 -0.00004 -0.00006 2.12062 a4 2.11900 -0.00006 -0.00002 -0.00003 -0.00005 2.11895 a5 2.13209 -0.00004 0.00025 0.00000 0.00026 2.13235 a6 2.05696 -0.00031 0.00003 -0.00082 -0.00079 2.05617 a7 2.02451 -0.00023 -0.00020 0.00049 0.00029 2.02480 a8 1.87336 0.00029 0.00021 -0.00058 -0.00036 1.87300 a9 1.92605 0.00032 0.00037 0.00145 0.00182 1.92787 a10 1.98886 -0.00031 0.00013 -0.00026 -0.00012 1.98874 a11 1.97555 0.00027 -0.00005 0.00027 0.00022 1.97577 a12 1.90271 0.00086 0.00048 0.00071 0.00119 1.90390 a13 1.93520 0.00004 -0.00024 0.00060 0.00037 1.93557 a14 2.08707 0.00066 0.00005 0.00006 0.00011 2.08718 a15 2.05664 -0.00006 -0.00008 -0.00001 -0.00009 2.05655 a16 2.12570 -0.00006 -0.00002 -0.00006 -0.00008 2.12562 a17 2.04216 -0.00006 -0.00001 -0.00002 -0.00003 2.04213 a18 2.04679 0.00001 0.00001 0.00011 0.00013 2.04691 a19 1.82682 -0.00021 -0.00014 0.00026 0.00012 1.82695 a20 1.85432 0.00001 0.00014 -0.00112 -0.00098 1.85334 a21 1.99238 0.00029 -0.00042 0.00149 0.00106 1.99344 a22 1.98832 0.00002 0.00023 -0.00031 -0.00007 1.98824 a23 1.89673 0.00006 -0.00022 -0.00022 -0.00044 1.89629 a24 1.95404 -0.00004 -0.00026 -0.00195 -0.00222 1.95182 a25 1.99274 -0.00003 0.00043 0.00206 0.00249 1.99522 a26 1.91086 0.00000 -0.00022 -0.00036 -0.00058 1.91028 a27 1.98659 -0.00004 0.00028 0.00074 0.00102 1.98761 a28 1.94170 0.00002 0.00005 -0.00034 -0.00029 1.94142 a29 1.86685 0.00001 -0.00001 -0.00011 -0.00012 1.86673 a30 2.00124 -0.00004 0.00032 0.00102 0.00134 2.00258 a31 1.96501 0.00007 -0.00024 -0.00085 -0.00110 1.96391 a32 1.90787 -0.00003 -0.00031 -0.00064 -0.00094 1.90693 a33 1.92028 -0.00015 0.00041 0.00024 0.00065 1.92092 a34 2.02600 0.00035 -0.00008 0.00050 0.00042 2.02642 a35 1.89311 -0.00007 0.00019 -0.00061 -0.00042 1.89269 a36 1.99984 0.00005 -0.00003 0.00097 0.00094 2.00078 a37 1.95835 -0.00008 -0.00017 -0.00031 -0.00048 1.95787 a38 1.90235 -0.00001 -0.00011 -0.00023 -0.00034 1.90201 a39 1.90291 -0.00012 0.00006 0.00009 0.00015 1.90306 a40 1.89833 0.00008 0.00003 0.00015 0.00018 1.89850 d1 -0.01254 0.00013 -0.00002 0.00026 0.00024 -0.01230 d2 0.01087 0.00000 -0.00001 0.00010 0.00009 0.01096 d3 0.00080 -0.00088 0.00001 -0.00075 -0.00074 0.00006 d4 3.12957 -0.00059 -0.00048 -0.00113 -0.00161 3.12796 d6 5.61349 -0.00023 0.00032 0.00549 0.00581 5.61930 d7 3.58656 0.00022 0.00029 0.00776 0.00805 3.59461 d8 1.43968 0.00008 0.00016 0.00644 0.00660 1.44627 d10 3.30474 -0.00028 -0.00025 0.00024 -0.00002 3.30472 d11 1.27539 0.00047 -0.00045 0.00041 -0.00003 1.27536 d12 5.41825 0.00002 -0.00035 0.00016 -0.00019 5.41806 d13 3.13809 -0.00081 -0.00209 -0.00441 -0.00649 3.13160 d14 3.12056 0.00021 -0.00020 0.00008 -0.00012 3.12044 d15 3.14387 0.00007 0.00006 -0.00026 -0.00020 3.14367 d16 3.15336 0.00010 0.00011 0.00035 0.00046 3.15382 d17 3.14975 0.00005 0.00026 0.00076 0.00102 3.15077 d18 4.85761 0.00051 0.00015 0.00189 0.00204 4.85965 d19 3.37271 -0.00020 0.00204 -0.01014 -0.00810 3.36461 d20 1.33468 -0.00017 0.00201 -0.01056 -0.00855 1.32613 d21 5.40884 -0.00009 0.00223 -0.01141 -0.00919 5.39965 d22 2.76770 0.00006 0.00445 0.02164 0.02609 2.79379 d23 0.71154 0.00012 0.00475 0.02323 0.02798 0.73952 d24 4.85219 0.00008 0.00457 0.02288 0.02745 4.87964 d25 3.14137 0.00005 -0.00326 0.00119 -0.00206 3.13931 d26 1.04760 0.00007 -0.00325 0.00093 -0.00232 1.04528 d27 5.20304 0.00005 -0.00340 0.00078 -0.00262 5.20042 d28 3.20456 0.00008 -0.00287 -0.00998 -0.01286 3.19170 d29 1.13783 0.00010 -0.00301 -0.01055 -0.01355 1.12428 d30 5.24966 0.00004 -0.00301 -0.01069 -0.01370 5.23596 d31 3.14600 0.00005 -0.00385 -0.01037 -0.01421 3.13179 d32 1.10354 -0.00001 -0.00394 -0.01021 -0.01415 1.08939 d33 5.26222 -0.00013 -0.00438 -0.01115 -0.01553 5.24669 d34 3.38314 0.00014 -0.00462 -0.01384 -0.01846 3.36468 d35 1.30472 -0.00012 -0.00483 -0.01422 -0.01905 1.28567 d36 5.44221 -0.00001 -0.00457 -0.01462 -0.01919 5.42302 d37 0.98510 -0.00003 -0.00990 -0.04706 -0.05696 0.92814 d38 5.15767 0.00041 -0.00975 -0.04688 -0.05663 5.10104 d39 3.07128 -0.00029 -0.01033 -0.04841 -0.05874 3.01254 d5 6.84114 -0.00021 -0.00004 0.00058 0.00054 6.84169 d9 2.87979 0.00693 0.00000 0.00000 0.00000 2.87979 Item Value Threshold Converged? Maximum Force 0.000884 0.002500 YES RMS Force 0.000211 0.001667 YES Maximum Displacement 0.058738 0.010000 NO RMS Displacement 0.011117 0.006667 NO Predicted change in Energy=-1.646978D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.363261( 1) 3 3 N 2 1.344568( 2) 1 121.500( 42) 4 4 C 3 1.340348( 3) 2 119.184( 43) 1 -0.705( 82) 0 5 5 C 4 1.366185( 4) 3 121.502( 44) 2 0.628( 83) 0 6 6 C 1 1.405050( 5) 2 121.407( 45) 3 0.004( 84) 0 7 7 C 6 1.533177( 6) 1 122.175( 46) 2 179.219( 85) 0 8 8 Si 7 1.959321( 7) 6 117.810( 47) 1 392.000( 86) 0 9 9 C 8 1.895554( 8) 7 116.013( 48) 6 321.962( 87) 0 10 10 C 8 1.885336( 9) 7 107.315( 49) 6 205.956( 88) 0 11 11 C 8 1.882281( 10) 7 110.459( 50) 6 82.865( 89) 0 12 12 Si 7 1.954476( 11) 6 113.946( 51) 1 165.000( 90) 0 13 13 C 12 1.881093( 12) 7 113.203( 52) 6 189.347( 91) 0 14 14 C 12 1.891667( 13) 7 109.085( 53) 6 73.073( 92) 0 15 15 C 12 1.889016( 14) 7 110.900( 54) 6 310.432( 93) 0 16 16 C 3 1.495577( 15) 2 119.587( 55) 1 179.427( 94) 0 17 17 H 1 1.061539( 16) 2 117.832( 56) 3 178.788( 95) 0 18 18 H 2 1.069595( 17) 1 121.789( 57) 6 180.119( 96) 0 19 19 H 4 1.068658( 18) 3 117.006( 58) 2 180.701( 97) 0 20 20 H 5 1.062694( 19) 4 117.280( 59) 3 180.526( 98) 0 21 21 H 7 1.098166( 20) 6 104.676( 60) 1 278.437( 99) 0 22 22 H 9 1.089037( 21) 8 106.189( 61) 7 192.778(100) 0 23 23 H 9 1.086205( 22) 8 114.216( 62) 7 75.982(101) 0 24 24 H 9 1.088040( 23) 8 113.918( 63) 7 309.377(102) 0 25 25 H 10 1.088042( 24) 8 108.649( 64) 7 160.073(103) 0 26 26 H 10 1.088825( 25) 8 111.831( 65) 7 42.372(104) 0 27 27 H 10 1.081947( 26) 8 114.318( 66) 7 279.583(105) 0 28 28 H 11 1.088254( 27) 8 109.451( 67) 7 179.869(106) 0 29 29 H 11 1.084708( 28) 8 113.882( 68) 7 59.890(107) 0 30 30 H 11 1.088770( 29) 8 111.235( 69) 7 297.962(108) 0 31 31 H 13 1.089385( 30) 12 106.956( 70) 7 182.871(109) 0 32 32 H 13 1.083752( 31) 12 114.739( 71) 7 64.416(110) 0 33 33 H 13 1.085951( 32) 12 112.524( 72) 7 299.998(111) 0 34 34 H 14 1.088756( 33) 12 109.259( 73) 7 179.438(112) 0 35 35 H 14 1.088813( 34) 12 110.061( 74) 7 62.417(113) 0 36 36 H 14 1.085645( 35) 12 116.105( 75) 7 300.613(114) 0 37 37 H 15 1.088657( 36) 12 108.443( 76) 7 192.782(115) 0 38 38 H 15 1.085411( 37) 12 114.636( 77) 7 73.663(116) 0 39 39 H 15 1.086490( 38) 12 112.178( 78) 7 310.716(117) 0 40 40 H 16 1.079115( 39) 3 108.977( 79) 2 53.179(118) 0 41 41 H 16 1.079384( 40) 3 109.037( 80) 2 292.268(119) 0 42 42 H 16 1.077528( 41) 3 108.776( 81) 2 172.606(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.363261 3 7 0 1.146433 0.000000 2.065794 4 6 0 2.315083 -0.014396 1.409605 5 6 0 2.367278 -0.016286 0.044418 6 6 0 1.199191 -0.000073 -0.732193 7 6 0 1.219791 -0.017770 -2.265129 8 14 0 -0.243917 0.879366 -3.209399 9 6 0 -1.963937 0.707463 -2.431513 10 6 0 -0.413538 0.053296 -4.895616 11 6 0 0.091681 2.726916 -3.339441 12 14 0 2.952379 0.447769 -3.040622 13 6 0 2.888259 0.692970 -4.904564 14 6 0 4.152175 -0.991891 -2.783190 15 6 0 3.626745 2.038679 -2.277330 16 6 0 1.096538 0.013002 3.560482 17 1 0 -0.938534 -0.019855 -0.495606 18 1 0 -0.909149 -0.001831 1.926713 19 1 0 3.204270 -0.025541 2.002270 20 1 0 3.329491 -0.036724 -0.406188 21 1 0 1.075074 -1.072844 -2.533167 22 1 0 -2.672752 1.053261 -3.182517 23 1 0 -2.120789 1.329731 -1.555145 24 1 0 -2.242459 -0.318332 -2.199127 25 1 0 -1.404495 0.268122 -5.290191 26 1 0 -0.329456 -1.030047 -4.826067 27 1 0 0.302277 0.393190 -5.632293 28 1 0 -0.729044 3.208002 -3.867896 29 1 0 1.004033 2.971042 -3.872927 30 1 0 0.150748 3.187270 -2.354553 31 1 0 3.906863 0.895287 -5.233612 32 1 0 2.278626 1.527198 -5.231565 33 1 0 2.557230 -0.197782 -5.430178 34 1 0 5.115616 -0.739487 -3.223035 35 1 0 3.790194 -1.877310 -3.303303 36 1 0 4.337738 -1.280778 -1.753269 37 1 0 4.462818 2.383875 -2.883131 38 1 0 3.998969 1.931660 -1.263371 39 1 0 2.888524 2.835835 -2.271607 40 1 0 0.469328 -0.797777 3.897726 41 1 0 0.703298 0.962177 3.891386 42 1 0 2.095406 -0.120265 3.942019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363261 0.000000 3 N 2.362587 1.344568 0.000000 4 C 2.710498 2.315591 1.340348 0.000000 5 C 2.367750 2.709911 2.361501 1.366185 0.000000 6 C 1.405050 2.414329 2.798484 2.415102 1.402789 7 C 2.572745 3.827979 4.331581 3.834495 2.578903 8 Si 3.336618 4.662831 5.525760 5.355603 4.267067 9 C 3.204654 4.331035 5.513681 5.795280 5.041177 10 C 4.913340 6.272750 7.134254 6.870645 5.669367 11 C 4.312348 5.436900 6.145335 5.917073 4.914673 12 Si 4.261739 5.320829 5.434834 4.519322 3.174140 13 C 5.733846 6.935984 7.218037 6.379469 5.026618 14 C 5.096132 5.951258 5.790594 4.680805 3.483251 15 C 4.742965 5.528417 5.401008 4.419170 3.346588 16 C 3.725533 2.455676 1.495577 2.472220 3.738761 17 H 1.061539 2.082457 3.302764 3.770395 3.349632 18 H 2.130440 1.069595 2.060283 3.265459 3.778652 19 H 3.778502 3.267465 2.058975 1.068658 2.129277 20 H 3.354377 3.770651 3.298149 2.080055 1.062694 21 H 2.953593 4.181977 4.722979 4.266542 3.070838 22 H 4.287351 5.377458 6.575736 6.863379 6.079387 23 H 2.946932 3.844870 5.055109 5.502125 4.951072 24 H 3.156916 4.221441 5.456691 5.821212 5.135601 25 H 5.480020 6.805360 7.790356 7.668269 6.539512 26 H 4.945751 6.283097 7.122990 6.848995 5.658773 27 H 5.654086 7.013112 7.754208 7.335246 6.054498 28 H 5.077736 6.179626 7.001241 6.892211 5.940492 29 H 4.983446 6.103510 6.641971 6.207804 5.111571 30 H 3.965518 4.899342 5.539814 5.394802 4.575023 31 H 6.592103 7.719058 7.855116 6.891562 5.573051 32 H 5.907093 7.142563 7.540931 6.817843 5.497836 33 H 6.005446 7.261498 7.630142 6.846525 5.480897 34 H 6.091332 6.910173 6.653794 5.461694 4.330432 35 H 5.366719 6.298149 6.272238 5.278059 4.085993 36 H 4.850806 5.492643 5.139072 3.962150 2.951836 37 H 5.823405 6.605411 6.416629 5.365823 4.326963 38 H 4.617269 5.159676 4.790784 3.710446 2.857836 39 H 4.641738 5.440386 5.467165 4.690840 3.710831 40 H 4.006118 2.698190 2.109714 3.195503 4.365881 41 H 4.069804 2.794965 2.110673 3.116213 4.304112 42 H 4.465949 3.324933 2.105999 2.544128 3.908454 6 7 8 9 10 6 C 0.000000 7 C 1.533177 0.000000 8 Si 2.998753 1.959321 0.000000 9 C 3.659737 3.269521 1.895554 0.000000 10 C 4.465180 3.097140 1.885336 2.983869 0.000000 11 C 3.932022 3.155960 1.882281 3.021273 3.134513 12 Si 2.933100 1.954476 3.229716 4.960707 3.863419 13 C 4.554332 3.202429 3.566350 5.446099 3.363202 14 C 3.729667 3.133078 4.796758 6.357540 5.138142 15 C 3.526610 3.165842 4.146659 5.749055 5.207787 16 C 4.293922 5.826996 6.955479 6.764081 8.589968 17 H 2.150868 2.790983 2.942068 2.308285 4.431824 18 H 3.393358 4.701508 5.253445 4.539802 6.840529 19 H 3.390911 4.706263 6.314296 6.848802 7.789453 20 H 2.155412 2.811913 4.633190 5.716304 5.845796 21 H 2.099940 1.098166 2.451153 3.523552 3.010868 22 H 4.701653 4.140121 2.435200 1.089037 3.006441 23 H 3.669863 3.671418 2.542053 1.086205 3.962668 24 H 3.754749 3.475898 2.539547 1.088040 3.279347 25 H 5.256087 4.014923 2.459727 2.945851 1.088042 26 H 4.489700 3.159631 2.503356 3.379993 1.088825 27 H 4.997008 3.514044 2.530832 3.934397 1.081947 28 H 4.882875 4.095415 2.468099 3.137013 3.332855 29 H 4.327797 3.400671 2.524433 4.001289 3.401271 30 H 3.726988 3.379812 2.492577 3.259948 4.073968 31 H 5.328784 4.106814 4.618081 6.507944 4.414641 32 H 4.872585 3.508247 3.297281 5.148941 3.087554 33 H 4.894326 3.440738 3.733434 5.500219 3.028903 34 H 4.699938 4.076262 5.598702 7.269130 5.830744 35 H 4.104622 3.338063 4.886935 6.367974 4.892245 36 H 3.540237 3.402761 5.270493 6.642607 5.850532 37 H 4.578319 4.082530 4.952106 6.657139 5.767196 38 H 3.442746 3.539439 4.785021 6.198343 6.015951 39 H 3.642255 3.305719 3.810435 5.301124 5.052877 40 H 4.754491 6.257187 7.337080 6.945919 8.878437 41 H 4.748613 6.255378 7.164162 6.867174 8.904201 42 H 4.760872 6.269441 7.590419 7.601665 9.188510 11 12 13 14 15 11 C 0.000000 12 Si 3.669795 0.000000 13 C 3.795707 1.881093 0.000000 14 C 5.534127 1.891667 2.989393 0.000000 15 C 3.754787 1.889016 3.042803 3.117103 0.000000 16 C 7.482246 6.870789 8.679263 7.112588 6.677227 17 H 4.085768 4.672792 5.881444 5.665088 5.315437 18 H 6.014989 6.307769 7.846616 6.984297 6.512448 19 H 6.767430 5.071314 6.951292 4.973227 4.770164 20 H 5.169632 2.705030 4.578484 2.690593 2.810130 21 H 4.006909 2.468612 3.468323 3.088303 4.032127 22 H 3.235404 5.659404 5.832675 7.135947 6.440037 23 H 3.167154 5.359247 6.059260 6.800596 5.835949 24 H 4.002757 5.318022 5.887817 6.456482 6.325280 25 H 3.477016 4.906647 4.330929 6.224892 6.125812 26 H 4.062288 4.017734 3.650841 4.925426 5.618244 27 H 3.278383 3.707125 2.703103 4.985735 5.001549 28 H 1.088254 4.675055 4.526030 6.530084 4.782270 29 H 1.084708 3.294797 3.131165 5.177178 3.208402 30 H 1.088770 3.978026 4.496449 5.801770 3.661663 31 H 4.636633 2.433212 1.089385 3.102610 3.182046 32 H 3.130844 2.533642 1.083752 3.981274 3.287331 33 H 4.359354 2.506562 1.085951 3.190769 4.010744 34 H 6.104869 2.474358 3.136972 1.088756 3.290791 35 H 5.905862 2.485343 3.159725 1.088813 4.051457 36 H 6.050335 2.562103 3.990905 1.085645 3.434959 37 H 4.408258 2.460638 3.069949 3.391502 1.088657 38 H 4.495486 2.540848 4.003288 3.298557 1.085411 39 H 2.995741 2.509646 3.394750 4.063253 1.086490 40 H 8.058702 7.473794 9.249533 7.631231 7.493069 41 H 7.468149 7.305869 9.067263 7.762932 6.910750 42 H 8.070998 7.057928 8.919192 7.086499 6.759167 16 17 18 19 20 16 C 0.000000 17 H 4.538110 0.000000 18 H 2.586929 2.422563 0.000000 19 H 2.621458 4.837586 4.114181 0.000000 20 H 4.552254 4.268995 4.838358 2.411737 0.000000 21 H 6.189675 3.052059 4.997473 5.118642 3.268023 22 H 7.794724 3.373215 5.507063 7.911081 6.702461 23 H 6.185031 2.083682 3.919753 6.545855 5.735229 24 H 6.665717 2.165939 4.347464 6.885079 5.860082 25 H 9.200797 4.825775 7.238918 8.631740 6.808600 26 H 8.570624 4.488247 6.855166 7.753865 5.823221 27 H 9.234852 5.300544 7.665647 8.178230 6.054834 28 H 8.289847 4.672824 6.626685 7.770817 6.243666 29 H 8.000883 4.911755 6.792206 6.952588 5.145162 30 H 6.779242 3.863660 5.442699 6.215146 4.928962 31 H 9.274289 6.838426 8.675773 7.327998 4.950356 32 H 8.999456 5.930666 7.983782 7.456285 5.180196 33 H 9.110983 6.049961 8.134987 7.462547 5.085548 34 H 7.920564 6.679033 7.960015 5.609526 3.408628 35 H 7.611872 5.804668 7.276971 5.649908 3.463131 36 H 6.357294 5.568725 6.535120 4.118792 2.092573 37 H 7.646765 6.375955 7.595012 5.590739 3.644033 38 H 5.947681 5.364402 6.164790 3.889292 2.248889 39 H 6.722564 5.094657 6.332500 5.152979 3.453380 40 H 1.079115 4.678526 2.533500 3.415993 5.223352 41 H 1.079384 4.785990 2.718315 3.286215 5.134573 42 H 1.077528 5.376559 3.619784 2.236332 4.520713 21 22 23 24 25 21 H 0.000000 22 H 4.357543 0.000000 23 H 4.116119 1.740528 0.000000 24 H 3.418611 1.741687 1.773591 0.000000 25 H 3.943049 2.582094 3.948501 3.255885 0.000000 26 H 2.689224 3.540122 4.413202 3.326700 1.748246 27 H 3.514407 3.909973 4.834407 4.332271 1.745206 28 H 4.833424 2.981720 3.288415 4.184524 3.334974 29 H 4.260636 4.203963 4.222622 4.915415 3.887856 30 H 4.362895 3.634786 3.041280 4.247451 4.422463 31 H 4.380066 6.893713 7.074776 6.963845 5.348557 32 H 3.935747 5.379531 5.736716 5.748206 3.892825 33 H 3.369747 5.828361 6.263628 5.787161 3.991482 34 H 4.112545 7.992138 7.709026 7.440903 6.913773 35 H 2.934646 7.097359 6.948445 6.327916 5.961157 36 H 3.361019 7.525786 6.968973 6.665140 6.919693 37 H 4.852648 7.264746 6.798430 7.261579 6.685486 38 H 4.380478 6.997611 6.156207 6.700263 6.941186 39 H 4.316803 5.910594 5.279668 6.023372 5.842518 40 H 6.465212 7.964223 6.400687 6.689938 9.437435 41 H 6.749401 7.838758 6.146159 6.885604 9.445945 42 H 6.623935 8.652832 7.077966 7.521301 9.880984 26 27 28 29 30 26 H 0.000000 27 H 1.753480 0.000000 28 H 4.363350 3.478489 0.000000 29 H 4.323816 3.198930 1.749209 0.000000 30 H 4.911694 4.309689 1.750620 1.755081 0.000000 31 H 4.671125 3.661160 5.357748 3.819247 5.258381 32 H 3.675054 2.313550 3.705505 2.356941 3.944731 33 H 3.064404 2.339853 4.983942 3.857317 5.168094 34 H 5.683568 5.500520 7.082271 5.576334 6.389335 35 H 4.473050 4.769165 6.826615 5.620826 6.308380 36 H 5.593536 5.842426 7.091761 5.803836 6.152713 37 H 6.196431 5.369434 5.348306 3.645224 4.418007 38 H 6.340329 5.926204 5.546774 4.106061 4.192378 39 H 5.641428 4.893812 3.971580 2.476653 2.761486 40 H 8.763365 9.605601 8.819708 8.652916 7.421124 41 H 9.001640 9.549085 8.203767 8.025618 6.653428 42 H 9.142592 9.754301 8.947047 8.474707 7.373486 31 32 33 34 35 31 H 0.000000 32 H 1.746560 0.000000 33 H 1.747841 1.758585 0.000000 34 H 2.859369 4.149767 3.422027 0.000000 35 H 3.380385 4.194486 2.977351 1.748665 0.000000 36 H 4.127190 4.921708 4.226435 1.748800 1.748788 37 H 2.837207 3.319599 4.096788 3.208905 4.334359 38 H 4.104311 4.343931 4.896470 3.496029 4.325871 39 H 3.684592 3.293305 4.391942 4.318343 4.908273 40 H 9.902750 9.592863 9.577532 8.502743 8.003022 41 H 9.671241 9.275190 9.574661 8.542787 8.327975 42 H 9.407706 9.322143 9.383889 7.800199 7.645535 36 37 38 39 40 36 H 0.000000 37 H 3.836915 0.000000 38 H 3.267189 1.744499 0.000000 39 H 4.394929 1.748322 1.751331 0.000000 40 H 6.865248 8.488280 6.822398 7.557534 0.000000 41 H 7.078287 7.877138 6.194584 6.802081 1.775450 42 H 6.229860 7.645785 5.910164 6.926523 1.762133 41 42 41 H 0.000000 42 H 1.764146 0.000000 Interatomic angles: C1-C2-N3=121.4999 C2-N3-C4=119.1843 N3-C4-C5=121.5024 C2-C1-C6=121.4071 C1-C6-C7=122.1747 C6-C7-Si8=117.8099 C7-Si8-C9=116.0128 C7-Si8-C10=107.315 C9-Si8-C10=104.2208 C7-Si8-C11=110.4589 C9-Si8-C11=106.2094 C10-Si8-C11=112.6016 C6-C7-Si12=113.9461 Si8-C7-Si12=111.2201 C7-Si12-C13=113.2031 C7-Si12-C14=109.0853 C13-Si12-C14=104.8133 C7-Si12-C15=110.9002 C13-Si12-C15=107.6242 C14-Si12-C15=111.0719 C2-N3-C16=119.5868 C4-N3-C16=121.2288 C2-C1-H17=117.8316 C6-C1-H17=120.75 C1-C2-H18=121.7888 N3-C2-H18=116.7112 N3-C4-H19=117.0056 C5-C4-H19=121.492 C4-C5-H20=117.2796 C6-C7-H21=104.6763 Si8-C7-H21=102.9345 Si12-C7-H21=104.4077 Si8-C9-H22=106.1886 Si8-C9-H23=114.2158 H22-C9-H23=106.2895 Si8-C9-H24=113.9179 H22-C9-H24=106.2624 H23-C9-H24=109.3186 Si8-C10-H25=108.6494 Si8-C10-H26=111.8311 H25-C10-H26=106.8547 Si8-C10-H27=114.3179 H25-C10-H27=107.0747 H26-C10-H27=107.7564 Si8-C11-H28=109.451 Si8-C11-H29=113.8818 H28-C11-H29=107.2181 Si8-C11-H30=111.2351 H28-C11-H30=107.0535 H29-C11-H30=107.7045 Si12-C13-H31=106.9557 Si12-C13-H32=114.7394 H31-C13-H32=106.9704 Si12-C13-H33=112.524 H31-C13-H33=106.9275 H32-C13-H33=108.2932 Si12-C14-H34=109.2591 Si12-C14-H35=110.0608 H34-C14-H35=106.8418 Si12-C14-H36=116.1055 H34-C14-H36=107.079 H35-C14-H36=107.0739 Si12-C15-H37=108.443 Si12-C15-H38=114.6363 H37-C15-H38=106.7221 Si12-C15-H39=112.1778 H37-C15-H39=106.9836 H38-C15-H39=107.4833 N3-C16-H40=108.9772 N3-C16-H41=109.0374 H40-C16-H41=110.6796 N3-C16-H42=108.7763 H40-C16-H42=109.5855 H41-C16-H42=109.7509 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.723509 1.206552 -0.386013 2 6 0 -3.074505 1.185556 -0.204765 3 7 0 -3.736120 0.035766 0.014577 4 6 0 -3.052444 -1.116793 0.041536 5 6 0 -1.698211 -1.147836 -0.136096 6 6 0 -0.961724 0.026438 -0.351697 7 6 0 0.555735 0.027584 -0.570672 8 14 0 1.564317 1.597572 0.026685 9 6 0 0.719108 3.275009 -0.228171 10 6 0 3.122530 1.698815 -1.029826 11 6 0 1.944228 1.474708 1.866129 12 14 0 1.437240 -1.629231 -0.024882 13 6 0 3.314449 -1.509143 -0.038213 14 6 0 1.030609 -2.987687 -1.276942 15 6 0 0.908612 -2.131385 1.717752 16 6 0 -5.217170 0.063783 0.220625 17 1 0 -1.263275 2.144368 -0.574564 18 1 0 -3.660562 2.079901 -0.231530 19 1 0 -3.614395 -2.010578 0.207034 20 1 0 -1.225286 -2.099151 -0.110435 21 1 0 0.679417 0.056393 -1.661470 22 1 0 1.487055 4.029809 -0.065267 23 1 0 -0.072968 3.487583 0.484057 24 1 0 0.346650 3.432350 -1.238295 25 1 0 3.511662 2.713647 -0.979539 26 1 0 2.914882 1.491925 -2.078453 27 1 0 3.918501 1.037373 -0.714333 28 1 0 2.505891 2.352533 2.179587 29 1 0 2.532279 0.604069 2.135894 30 1 0 1.030011 1.452820 2.457016 31 1 0 3.697658 -2.493211 0.229222 32 1 0 3.728890 -0.804277 0.673069 33 1 0 3.709196 -1.272719 -1.021863 34 1 0 1.528484 -3.909590 -0.980961 35 1 0 1.419664 -2.719995 -2.258008 36 1 0 -0.022115 -3.220512 -1.404185 37 1 0 1.579205 -2.913720 2.069079 38 1 0 -0.098945 -2.528883 1.788035 39 1 0 0.984608 -1.308078 2.422629 40 1 0 -5.676029 0.590197 -0.602069 41 1 0 -5.433197 0.556507 1.156373 42 1 0 -5.582507 -0.949501 0.249810 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5639707 0.3012962 0.2262475 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1419.1040808794 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65611072 A.U. after 10 cycles Convg = 0.5860D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000122725 -0.003422691 -0.000135646 2 6 0.000080539 0.000172216 0.000071840 3 7 -0.000677504 -0.000637967 0.000012410 4 6 0.000108095 0.000121027 -0.000054355 5 6 0.000056002 0.000012791 0.000108333 6 6 0.000129736 0.004060899 0.000119351 7 6 -0.000771403 0.001633601 -0.000072974 8 14 0.000190375 -0.000223499 -0.000339051 9 6 -0.000047135 0.000080182 0.000013194 10 6 -0.000087748 0.000038344 0.000028749 11 6 -0.000062361 0.000013457 0.000094788 12 14 0.000603725 -0.001762452 0.000184126 13 6 0.000024290 -0.000237911 -0.000015958 14 6 0.000058540 0.000099716 0.000073141 15 6 0.000028934 -0.000122457 0.000010510 16 6 0.000448498 0.000354828 -0.000012667 17 1 0.000081119 0.000034968 0.000076058 18 1 0.000034382 -0.000021274 -0.000068700 19 1 0.000030855 -0.000043159 0.000062946 20 1 -0.000051893 -0.000018041 0.000030723 21 1 -0.000167631 -0.000077087 0.000074724 22 1 0.000013194 0.000091461 0.000095998 23 1 -0.000142720 -0.000046142 -0.000046826 24 1 0.000028262 -0.000013573 -0.000024406 25 1 0.000041004 0.000025575 -0.000038842 26 1 -0.000059701 0.000010545 0.000016630 27 1 0.000118205 -0.000025653 0.000005093 28 1 -0.000010256 0.000002946 0.000029869 29 1 -0.000009340 -0.000036993 -0.000050100 30 1 0.000017255 0.000004251 -0.000023351 31 1 -0.000011408 -0.000070912 -0.000021372 32 1 0.000028036 0.000056579 0.000021411 33 1 -0.000050626 0.000071527 -0.000007338 34 1 -0.000015229 0.000018436 0.000008551 35 1 -0.000060143 -0.000002793 -0.000032147 36 1 0.000107833 -0.000056313 -0.000152515 37 1 -0.000037741 0.000014094 -0.000069350 38 1 -0.000057808 0.000033153 0.000059918 39 1 -0.000005668 -0.000056326 -0.000022917 40 1 0.000044729 0.000114904 -0.000041157 41 1 -0.000182248 -0.000072271 -0.000050325 42 1 0.000112229 -0.000117985 0.000081635 ------------------------------------------------------------------- Cartesian Forces: Max 0.004060899 RMS 0.000541610 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000141( 1) 3 N 2 -0.000023( 2) 1 0.000108( 42) 4 C 3 0.000052( 3) 2 0.000611( 43) 1 0.000117( 82) 0 5 C 4 -0.000139( 4) 3 0.000036( 44) 2 -0.000009( 83) 0 6 C 1 -0.000135( 5) 2 0.000121( 45) 3 -0.000539( 84) 0 7 C 6 0.000202( 6) 1 0.000228( 46) 2 -0.000349( 85) 0 8 Si 7 0.000087( 7) 6 0.001010( 47) 1 0.000217( 86) 0 9 C 8 0.000140( 8) 7 0.000342( 48) 6 -0.000031( 87) 0 10 C 8 -0.000033( 9) 7 -0.000048( 49) 6 -0.000059( 88) 0 11 C 8 -0.000031( 10) 7 0.000098( 50) 6 -0.000079( 89) 0 12 Si 7 0.000049( 11) 6 0.000489( 51) 1 0.006889( 90) 0 13 C 12 0.000000( 12) 7 -0.000192( 52) 6 -0.000317( 91) 0 14 C 12 -0.000001( 13) 7 0.000690( 53) 6 0.000449( 92) 0 15 C 12 -0.000145( 14) 7 -0.000190( 54) 6 -0.000116( 93) 0 16 C 3 -0.000034( 15) 2 0.000944( 55) 1 -0.000623( 94) 0 17 H 1 -0.000108( 16) 2 -0.000058( 56) 3 0.000059( 95) 0 18 H 2 -0.000065( 17) 1 -0.000081( 57) 6 0.000037( 96) 0 19 H 4 0.000061( 18) 3 -0.000071( 58) 2 0.000077( 97) 0 20 H 5 -0.000060( 19) 4 -0.000012( 59) 3 0.000034( 98) 0 21 H 7 0.000078( 20) 6 -0.000206( 60) 1 0.000309( 99) 0 22 H 9 -0.000046( 21) 8 0.000068( 61) 7 -0.000238( 100) 0 23 H 9 -0.000044( 22) 8 0.000298( 62) 7 0.000078( 101) 0 24 H 9 0.000000( 23) 8 -0.000078( 63) 7 -0.000023( 102) 0 25 H 10 -0.000018( 24) 8 0.000056( 64) 7 0.000103( 103) 0 26 H 10 -0.000014( 25) 8 -0.000020( 65) 7 0.000116( 104) 0 27 H 10 0.000067( 26) 8 -0.000070( 66) 7 0.000177( 105) 0 28 H 11 -0.000005( 27) 8 0.000002( 67) 7 0.000061( 106) 0 29 H 11 0.000008( 28) 8 -0.000085( 68) 7 0.000087( 107) 0 30 H 11 -0.000018( 29) 8 0.000034( 69) 7 0.000030( 108) 0 31 H 13 -0.000017( 30) 12 0.000037( 70) 7 0.000139( 109) 0 32 H 13 0.000021( 31) 12 -0.000053( 71) 7 0.000107( 110) 0 33 H 13 -0.000040( 32) 12 0.000074( 72) 7 0.000132( 111) 0 34 H 14 -0.000013( 33) 12 -0.000040( 73) 7 0.000020( 112) 0 35 H 14 0.000038( 34) 12 -0.000117( 74) 7 -0.000009( 113) 0 36 H 14 -0.000111( 35) 12 0.000319( 75) 7 -0.000073( 114) 0 37 H 15 0.000014( 36) 12 -0.000074( 76) 7 0.000137( 115) 0 38 H 15 0.000033( 37) 12 0.000040( 77) 7 -0.000151( 116) 0 39 H 15 -0.000038( 38) 12 -0.000099( 78) 7 -0.000004( 117) 0 40 H 16 -0.000125( 39) 3 -0.000002( 79) 2 -0.000067( 118) 0 41 H 16 -0.000013( 40) 3 -0.000088( 80) 2 0.000381( 119) 0 42 H 16 0.000148( 41) 3 0.000063( 81) 2 -0.000197( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.006889471 RMS 0.000664802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 26 out of a maximum of 130 on scan point 7 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 17 18 19 20 22 21 23 24 25 26 Trust test= 6.80D-01 RLast= 1.22D-01 DXMaxT set to 1.00D-01 Maximum step size ( 0.100) exceeded in linear search. -- Step size scaled by 0.919 Quartic linear search produced a step of 0.82456. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57619 0.00014 0.00000 0.00000 0.00000 2.57619 r2 2.54086 -0.00002 -0.00004 0.00000 -0.00004 2.54083 r3 2.53289 0.00005 0.00003 0.00000 0.00003 2.53292 r4 2.58172 -0.00014 -0.00001 0.00000 -0.00001 2.58171 r5 2.65516 -0.00014 -0.00003 0.00000 -0.00003 2.65513 r6 2.89728 0.00020 0.00008 0.00000 0.00008 2.89736 r7 3.70258 0.00009 0.00046 0.00000 0.00046 3.70304 r8 3.58208 0.00014 -0.00019 0.00000 -0.00019 3.58189 r9 3.56277 -0.00003 -0.00048 0.00000 -0.00048 3.56229 r10 3.55699 -0.00003 0.00000 0.00000 0.00000 3.55700 r11 3.69342 0.00005 0.00049 0.00000 0.00049 3.69392 r12 3.55475 0.00000 0.00022 0.00000 0.00022 3.55497 r13 3.57473 0.00000 0.00001 0.00000 0.00001 3.57475 r14 3.56972 -0.00015 -0.00014 0.00000 -0.00014 3.56958 r15 2.82623 -0.00003 -0.00006 0.00000 -0.00006 2.82617 r16 2.00602 -0.00011 0.00001 0.00000 0.00001 2.00603 r17 2.02124 -0.00007 0.00000 0.00000 0.00000 2.02125 r18 2.01947 0.00006 0.00001 0.00000 0.00001 2.01948 r19 2.00820 -0.00006 -0.00003 0.00000 -0.00003 2.00817 r20 2.07523 0.00008 -0.00008 0.00000 -0.00008 2.07515 r21 2.05798 -0.00005 0.00010 0.00000 0.00010 2.05808 r22 2.05263 -0.00004 -0.00009 0.00000 -0.00009 2.05254 r23 2.05610 0.00000 -0.00002 0.00000 -0.00002 2.05607 r24 2.05610 -0.00002 0.00015 0.00000 0.00015 2.05625 r25 2.05758 -0.00001 0.00011 0.00000 0.00011 2.05769 r26 2.04458 0.00007 -0.00023 0.00000 -0.00023 2.04435 r27 2.05650 -0.00001 0.00004 0.00000 0.00004 2.05654 r28 2.04980 0.00001 -0.00018 0.00000 -0.00018 2.04962 r29 2.05748 -0.00002 -0.00004 0.00000 -0.00004 2.05744 r30 2.05864 -0.00002 -0.00001 0.00000 -0.00001 2.05863 r31 2.04800 0.00002 -0.00021 0.00000 -0.00021 2.04779 r32 2.05215 -0.00004 0.00017 0.00000 0.00017 2.05232 r33 2.05745 -0.00001 -0.00001 0.00000 -0.00001 2.05744 r34 2.05756 0.00004 -0.00002 0.00000 -0.00002 2.05754 r35 2.05157 -0.00011 -0.00003 0.00000 -0.00003 2.05154 r36 2.05726 0.00001 0.00006 0.00000 0.00006 2.05732 r37 2.05113 0.00003 -0.00010 0.00000 -0.00010 2.05103 r38 2.05317 -0.00004 -0.00002 0.00000 -0.00002 2.05315 r39 2.03923 -0.00013 -0.00020 0.00000 -0.00020 2.03904 r40 2.03974 -0.00001 0.00017 0.00000 0.00017 2.03991 r41 2.03623 0.00015 0.00004 0.00000 0.00004 2.03628 a1 2.12057 0.00011 0.00004 0.00000 0.00004 2.12061 a2 2.08016 0.00061 0.00000 0.00000 0.00000 2.08016 a3 2.12062 0.00004 -0.00005 0.00000 -0.00005 2.12057 a4 2.11895 0.00012 -0.00004 0.00000 -0.00004 2.11891 a5 2.13235 0.00023 0.00021 0.00000 0.00021 2.13256 a6 2.05617 0.00101 -0.00065 0.00000 -0.00065 2.05552 a7 2.02480 0.00034 0.00024 0.00000 0.00024 2.02504 a8 1.87300 -0.00005 -0.00030 0.00000 -0.00030 1.87270 a9 1.92787 0.00010 0.00150 0.00000 0.00150 1.92937 a10 1.98874 0.00049 -0.00010 0.00000 -0.00010 1.98863 a11 1.97577 -0.00019 0.00018 0.00000 0.00018 1.97595 a12 1.90390 0.00069 0.00098 0.00000 0.00098 1.90488 a13 1.93557 -0.00019 0.00030 0.00000 0.00030 1.93588 a14 2.08718 0.00094 0.00009 0.00000 0.00009 2.08727 a15 2.05655 -0.00006 -0.00007 0.00000 -0.00007 2.05648 a16 2.12562 -0.00008 -0.00007 0.00000 -0.00007 2.12555 a17 2.04213 -0.00007 -0.00002 0.00000 -0.00002 2.04211 a18 2.04691 -0.00001 0.00010 0.00000 0.00010 2.04702 a19 1.82695 -0.00021 0.00010 0.00000 0.00010 1.82705 a20 1.85334 0.00007 -0.00081 0.00000 -0.00081 1.85253 a21 1.99344 0.00030 0.00088 0.00000 0.00088 1.99432 a22 1.98824 -0.00008 -0.00006 0.00000 -0.00006 1.98818 a23 1.89629 0.00006 -0.00036 0.00000 -0.00036 1.89593 a24 1.95182 -0.00002 -0.00183 0.00000 -0.00183 1.94999 a25 1.99522 -0.00007 0.00205 0.00000 0.00205 1.99728 a26 1.91028 0.00000 -0.00048 0.00000 -0.00048 1.90980 a27 1.98761 -0.00009 0.00084 0.00000 0.00084 1.98846 a28 1.94142 0.00003 -0.00024 0.00000 -0.00024 1.94118 a29 1.86673 0.00004 -0.00010 0.00000 -0.00010 1.86663 a30 2.00258 -0.00005 0.00111 0.00000 0.00111 2.00369 a31 1.96391 0.00007 -0.00090 0.00000 -0.00090 1.96301 a32 1.90693 -0.00004 -0.00078 0.00000 -0.00078 1.90615 a33 1.92092 -0.00012 0.00054 0.00000 0.00054 1.92146 a34 2.02642 0.00032 0.00035 0.00000 0.00035 2.02677 a35 1.89269 -0.00007 -0.00035 0.00000 -0.00035 1.89234 a36 2.00078 0.00004 0.00078 0.00000 0.00078 2.00156 a37 1.95787 -0.00010 -0.00040 0.00000 -0.00040 1.95748 a38 1.90201 0.00000 -0.00028 0.00000 -0.00028 1.90173 a39 1.90306 -0.00009 0.00012 0.00000 0.00012 1.90319 a40 1.89850 0.00006 0.00015 0.00000 0.00015 1.89865 d1 -0.01230 0.00012 0.00020 0.00000 0.00020 -0.01211 d2 0.01096 -0.00001 0.00007 0.00000 0.00007 0.01103 d3 0.00006 -0.00054 -0.00061 0.00000 -0.00061 -0.00055 d4 3.12796 -0.00035 -0.00133 0.00000 -0.00133 3.12663 d6 5.61930 -0.00003 0.00479 0.00000 0.00479 5.62409 d7 3.59461 -0.00006 0.00664 0.00000 0.00664 3.60125 d8 1.44627 -0.00008 0.00544 0.00000 0.00544 1.45171 d10 3.30472 -0.00032 -0.00002 0.00000 -0.00002 3.30471 d11 1.27536 0.00045 -0.00003 0.00000 -0.00003 1.27533 d12 5.41806 -0.00012 -0.00016 0.00000 -0.00016 5.41790 d13 3.13160 -0.00062 -0.00535 0.00000 -0.00535 3.12624 d14 3.12044 0.00006 -0.00010 0.00000 -0.00010 3.12034 d15 3.14367 0.00004 -0.00016 0.00000 -0.00016 3.14350 d16 3.15382 0.00008 0.00038 0.00000 0.00038 3.15420 d17 3.15077 0.00003 0.00084 0.00000 0.00084 3.15161 d18 4.85965 0.00031 0.00168 0.00000 0.00168 4.86133 d19 3.36461 -0.00024 -0.00668 0.00000 -0.00668 3.35793 d20 1.32613 0.00008 -0.00705 0.00000 -0.00705 1.31908 d21 5.39965 -0.00002 -0.00757 0.00000 -0.00757 5.39208 d22 2.79379 0.00010 0.02151 0.00000 0.02151 2.81531 d23 0.73952 0.00012 0.02307 0.00000 0.02307 0.76260 d24 4.87964 0.00018 0.02263 0.00000 0.02263 4.90227 d25 3.13931 0.00006 -0.00170 0.00000 -0.00170 3.13761 d26 1.04528 0.00009 -0.00191 0.00000 -0.00191 1.04337 d27 5.20042 0.00003 -0.00216 0.00000 -0.00216 5.19826 d28 3.19170 0.00014 -0.01060 0.00000 -0.01060 3.18110 d29 1.12428 0.00011 -0.01117 0.00000 -0.01117 1.11310 d30 5.23596 0.00013 -0.01130 0.00000 -0.01130 5.22466 d31 3.13179 0.00002 -0.01172 0.00000 -0.01172 3.12007 d32 1.08939 -0.00001 -0.01167 0.00000 -0.01167 1.07772 d33 5.24669 -0.00007 -0.01281 0.00000 -0.01281 5.23388 d34 3.36468 0.00014 -0.01522 0.00000 -0.01522 3.34946 d35 1.28567 -0.00015 -0.01570 0.00000 -0.01570 1.26996 d36 5.42302 0.00000 -0.01582 0.00000 -0.01582 5.40720 d37 0.92814 -0.00007 -0.04697 0.00000 -0.04697 0.88118 d38 5.10104 0.00038 -0.04669 0.00000 -0.04669 5.05434 d39 3.01254 -0.00020 -0.04843 0.00000 -0.04843 2.96410 d5 6.84169 0.00022 0.00045 0.00000 0.00045 6.84213 d9 2.87979 0.00689 0.00000 0.00000 0.00000 2.87979 Item Value Threshold Converged? Maximum Force 0.001010 0.002500 YES RMS Force 0.000216 0.001667 YES Maximum Displacement 0.048433 0.010000 NO RMS Displacement 0.009167 0.006667 NO Predicted change in Energy=-3.204467D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.363263( 1) 3 3 N 2 1.344548( 2) 1 121.502( 42) 4 4 C 3 1.340364( 3) 2 119.184( 43) 1 -0.694( 82) 0 5 5 C 4 1.366183( 4) 3 121.500( 44) 2 0.632( 83) 0 6 6 C 1 1.405032( 5) 2 121.405( 45) 3 -0.031( 84) 0 7 7 C 6 1.533217( 6) 1 122.187( 46) 2 179.143( 85) 0 8 8 Si 7 1.959566( 7) 6 117.772( 47) 1 392.025( 86) 0 9 9 C 8 1.895453( 8) 7 116.026( 48) 6 322.237( 87) 0 10 10 C 8 1.885082( 9) 7 107.298( 49) 6 206.337( 88) 0 11 11 C 8 1.882282( 10) 7 110.545( 50) 6 83.177( 89) 0 12 12 Si 7 1.954736( 11) 6 113.940( 51) 1 165.000( 90) 0 13 13 C 12 1.881210( 12) 7 113.213( 52) 6 189.346( 91) 0 14 14 C 12 1.891674( 13) 7 109.142( 53) 6 73.071( 92) 0 15 15 C 12 1.888940( 14) 7 110.918( 54) 6 310.423( 93) 0 16 16 C 3 1.495545( 15) 2 119.592( 55) 1 179.120( 94) 0 17 17 H 1 1.061546( 16) 2 117.827( 56) 3 178.782( 95) 0 18 18 H 2 1.069597( 17) 1 121.785( 57) 6 180.109( 96) 0 19 19 H 4 1.068661( 18) 3 117.004( 58) 2 180.723( 97) 0 20 20 H 5 1.062679( 19) 4 117.285( 59) 3 180.574( 98) 0 21 21 H 7 1.098122( 20) 6 104.682( 60) 1 278.534( 99) 0 22 22 H 9 1.089088( 21) 8 106.142( 61) 7 192.395(100) 0 23 23 H 9 1.086157( 22) 8 114.266( 62) 7 75.578(101) 0 24 24 H 9 1.088028( 23) 8 113.914( 63) 7 308.943(102) 0 25 25 H 10 1.088119( 24) 8 108.629( 64) 7 161.305(103) 0 26 26 H 10 1.088881( 25) 8 111.726( 65) 7 43.694(104) 0 27 27 H 10 1.081823( 26) 8 114.435( 66) 7 280.879(105) 0 28 28 H 11 1.088275( 27) 8 109.423( 67) 7 179.772(106) 0 29 29 H 11 1.084613( 28) 8 113.930( 68) 7 59.781(107) 0 30 30 H 11 1.088749( 29) 8 111.222( 69) 7 297.838(108) 0 31 31 H 13 1.089380( 30) 12 106.950( 70) 7 182.264(109) 0 32 32 H 13 1.083642( 31) 12 114.803( 71) 7 63.776(110) 0 33 33 H 13 1.086038( 32) 12 112.472( 72) 7 299.351(111) 0 34 34 H 14 1.088751( 33) 12 109.215( 73) 7 178.767(112) 0 35 35 H 14 1.088804( 34) 12 110.091( 74) 7 61.749(113) 0 36 36 H 14 1.085628( 35) 12 116.126( 75) 7 299.879(114) 0 37 37 H 15 1.088688( 36) 12 108.423( 76) 7 191.910(115) 0 38 38 H 15 1.085356( 37) 12 114.681( 77) 7 72.764(116) 0 39 39 H 15 1.086480( 38) 12 112.155( 78) 7 309.810(117) 0 40 40 H 16 1.079011( 39) 3 108.961( 79) 2 50.488(118) 0 41 41 H 16 1.079476( 40) 3 109.045( 80) 2 289.592(119) 0 42 42 H 16 1.077550( 41) 3 108.785( 81) 2 169.831(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.363263 3 7 0 1.146391 0.000000 2.065827 4 6 0 2.315081 -0.014167 1.409674 5 6 0 2.367262 -0.015740 0.044489 6 6 0 1.199204 0.000659 -0.732137 7 6 0 1.220215 -0.018744 -2.265087 8 14 0 -0.244727 0.876509 -3.209739 9 6 0 -1.963134 0.710762 -2.427214 10 6 0 -0.421459 0.040940 -4.890252 11 6 0 0.091307 2.723154 -3.351051 12 14 0 2.952695 0.448264 -3.040593 13 6 0 2.889240 0.691383 -4.904948 14 6 0 4.155632 -0.988569 -2.781977 15 6 0 3.625028 2.040941 -2.279381 16 6 0 1.096626 0.019963 3.560411 17 1 0 -0.938575 -0.019948 -0.495539 18 1 0 -0.909187 -0.002237 1.926656 19 1 0 3.204231 -0.025682 2.002394 20 1 0 3.329395 -0.036805 -0.406225 21 1 0 1.075183 -1.073991 -2.532093 22 1 0 -2.671975 1.061050 -3.176183 23 1 0 -2.115519 1.331607 -1.549109 24 1 0 -2.245723 -0.314296 -2.196555 25 1 0 -1.405241 0.274007 -5.292566 26 1 0 -0.362396 -1.043334 -4.809494 27 1 0 0.305774 0.357325 -5.626033 28 1 0 -0.730221 3.200961 -3.881273 29 1 0 1.002888 2.964708 -3.886830 30 1 0 0.151343 3.189094 -2.368875 31 1 0 3.906043 0.905455 -5.232108 32 1 0 2.270325 1.517450 -5.234854 33 1 0 2.570299 -0.204337 -5.429774 34 1 0 5.114634 -0.738555 -3.232742 35 1 0 3.790055 -1.878742 -3.291328 36 1 0 4.351614 -1.268388 -1.751501 37 1 0 4.470632 2.377560 -2.876777 38 1 0 3.983210 1.939951 -1.259820 39 1 0 2.890739 2.841664 -2.289438 40 1 0 0.429764 -0.757619 3.899418 41 1 0 0.750652 0.988457 3.888418 42 1 0 2.087176 -0.163113 3.943046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363263 0.000000 3 N 2.362595 1.344548 0.000000 4 C 2.710532 2.315590 1.340364 0.000000 5 C 2.367733 2.709861 2.361479 1.366183 0.000000 6 C 1.405032 2.414289 2.798463 2.415109 1.402775 7 C 2.572916 3.828081 4.331584 3.834400 2.578734 8 Si 3.336253 4.662672 5.525855 5.355828 4.267153 9 C 3.201632 4.327447 5.510150 5.792267 5.038795 10 C 4.908550 6.267835 7.130699 6.868824 5.668496 11 C 4.318964 5.445059 6.153970 5.924745 4.920488 12 Si 4.261989 5.321024 5.434998 4.519432 3.174234 13 C 5.734477 6.936583 7.218534 6.379804 5.026869 14 C 5.097641 5.952274 5.790856 4.680494 3.483328 15 C 4.743611 5.529477 5.402769 4.421374 3.348474 16 C 3.725522 2.455697 1.495545 2.472139 3.738650 17 H 1.061546 2.082418 3.302738 3.770431 3.349658 18 H 2.130406 1.069597 2.060285 3.265474 3.778605 19 H 3.778536 3.267452 2.058978 1.068661 2.129321 20 H 3.354288 3.770586 3.298167 2.080105 1.062679 21 H 2.953129 4.181301 4.722224 4.265923 3.070527 22 H 4.284089 5.373254 6.571486 6.859804 6.076687 23 H 2.940805 3.838035 5.047871 5.495063 4.944717 24 H 3.157041 4.220706 5.456475 5.822018 5.137222 25 H 5.482795 6.808072 7.793065 7.670975 6.542162 26 H 4.934685 6.270790 7.115830 6.848804 5.662873 27 H 5.645656 7.005101 7.745905 7.326424 6.045141 28 H 5.083665 6.187449 7.009695 6.899639 5.945853 29 H 4.990263 6.112181 6.651633 6.216792 5.118579 30 H 3.975524 4.911423 5.552209 5.405559 4.583185 31 H 6.591811 7.718546 7.854642 6.891309 5.573054 32 H 5.904297 7.140881 7.540943 6.818915 5.498320 33 H 6.010877 7.265917 7.632386 6.846849 5.481272 34 H 6.095536 6.915794 6.660875 5.469393 4.337137 35 H 5.359760 6.289627 6.262407 5.267979 4.077105 36 H 4.859332 5.499737 5.143370 3.964033 2.955056 37 H 5.823675 6.604338 6.413478 5.361009 4.322713 38 H 4.606139 5.148780 4.782351 3.705054 2.852584 39 H 4.655422 5.456524 5.485083 4.708564 3.726392 40 H 3.995516 2.681560 2.109407 3.210292 4.377758 41 H 4.081705 2.813704 2.110804 3.097881 4.289246 42 H 4.464361 3.322377 2.106094 2.547960 3.911383 6 7 8 9 10 6 C 0.000000 7 C 1.533217 0.000000 8 Si 2.998427 1.959566 0.000000 9 C 3.657583 3.269889 1.895453 0.000000 10 C 4.462969 3.096796 1.885082 2.981942 0.000000 11 C 3.936766 3.157809 1.882282 3.020584 3.134699 12 Si 2.933266 1.954736 3.230404 4.960898 3.869375 13 C 4.554742 3.202934 3.567878 5.448401 3.374021 14 C 3.731070 3.134392 4.798402 6.360258 5.143392 15 C 3.527227 3.166328 4.146862 5.746197 5.214470 16 C 4.293817 5.826938 6.954699 6.759511 8.585961 17 H 2.150930 2.791357 2.941418 2.305434 4.425451 18 H 3.393302 4.701631 5.253214 4.536007 6.834470 19 H 3.390941 4.706141 6.314712 6.845833 7.788365 20 H 2.155304 2.811465 4.633377 5.714378 5.846490 21 H 2.100023 1.098122 2.450677 3.525296 3.007311 22 H 4.699343 4.140676 2.434485 1.089088 3.007237 23 H 3.664185 3.669222 2.542571 1.086157 3.962183 24 H 3.756493 3.479191 2.539398 1.088028 3.272634 25 H 5.258837 4.018003 2.459262 2.951651 1.088119 26 H 4.489249 3.166772 2.501772 3.363700 1.088881 27 H 4.987550 3.503368 2.532011 3.937678 1.081823 28 H 4.886887 4.096676 2.467739 3.136152 3.331531 29 H 4.333153 3.402685 2.524988 4.001004 3.403533 30 H 3.734038 3.382822 2.492383 3.258304 4.073858 31 H 5.328731 4.107436 4.617326 6.507885 4.426231 32 H 4.870566 3.504588 3.292018 5.143517 3.089423 33 H 4.897930 3.445637 3.744483 5.514054 3.049896 34 H 4.704259 4.076884 5.597473 7.269401 5.831232 35 H 4.098062 3.334192 4.886464 6.367998 4.896793 36 H 3.547854 3.410431 5.277631 6.652042 5.860744 37 H 4.577268 4.084318 4.959700 6.661356 5.783289 38 H 3.433656 3.532873 4.775829 6.183261 6.015595 39 H 3.654831 3.312579 3.813126 5.302811 5.057563 40 H 4.755873 6.258744 7.325669 6.921588 8.866824 41 H 4.746206 6.253045 7.168482 6.879604 8.907113 42 H 4.761580 6.270038 7.594795 7.599268 9.184881 11 12 13 14 15 11 C 0.000000 12 Si 3.668658 0.000000 13 C 3.790926 1.881210 0.000000 14 C 5.533487 1.891674 2.988811 0.000000 15 C 3.755139 1.888940 3.042415 3.116420 0.000000 16 C 7.489074 6.870349 8.679088 7.113406 6.676851 17 H 4.091359 4.673168 5.882265 5.667184 5.315620 18 H 6.023532 6.307983 7.847291 6.985447 6.513403 19 H 6.775379 5.071451 6.951602 4.972174 4.773006 20 H 5.174417 2.705012 4.578482 2.689371 2.813030 21 H 4.007121 2.469996 3.469551 3.091748 4.033406 22 H 3.229380 5.659576 5.835443 7.139507 6.435579 23 H 3.170722 5.356455 6.059633 6.799303 5.830122 24 H 4.002583 5.321414 5.891912 6.463336 6.326113 25 H 3.465178 4.908497 4.332091 6.230607 6.124128 26 H 4.064399 4.042734 3.686663 4.952414 5.640369 27 H 3.289177 3.701211 2.702935 4.972072 5.005206 28 H 1.088275 4.674179 4.521769 6.529332 4.783293 29 H 1.084613 3.293988 3.124564 5.175799 3.211364 30 H 1.088749 3.976296 4.490691 5.801539 3.659610 31 H 4.625431 2.433236 1.089380 3.106890 3.175987 32 H 3.122588 2.534475 1.083642 3.981346 3.293035 33 H 4.363106 2.506052 1.086038 3.184200 4.009826 34 H 6.101741 2.473750 3.129436 1.088751 3.294453 35 H 5.904384 2.485758 3.165561 1.088804 4.051565 36 H 6.053196 2.562348 3.990421 1.085628 3.429029 37 H 4.418468 2.460316 3.075301 3.382165 1.088688 38 H 4.487044 2.541308 4.005328 3.304984 1.085356 39 H 2.996312 2.509270 3.385942 4.063648 1.086480 40 H 8.049823 7.482185 9.255566 7.653527 7.497947 41 H 7.473541 7.290541 9.054562 7.745753 6.885601 42 H 8.094312 7.063577 8.925271 7.084195 6.778011 16 17 18 19 20 16 C 0.000000 17 H 4.538102 0.000000 18 H 2.587071 2.422438 0.000000 19 H 2.621355 4.837617 4.114182 0.000000 20 H 4.552218 4.268938 4.838296 2.411895 0.000000 21 H 6.189976 3.051849 4.996682 5.117946 3.267498 22 H 7.788962 3.370325 5.502452 7.907493 6.700328 23 H 6.176203 2.078920 3.913479 6.538742 5.729383 24 H 6.665260 2.165348 4.345639 6.885962 5.862101 25 H 9.203211 4.828629 7.241516 8.634436 6.810999 26 H 8.562398 4.470963 6.838025 7.756175 5.833626 27 H 9.226593 5.292704 7.658233 8.169495 6.045165 28 H 8.296673 4.677698 6.635099 7.778731 6.248165 29 H 8.008852 4.917144 6.801133 6.962133 5.151342 30 H 6.789211 3.872372 5.455356 6.225985 4.935426 31 H 9.272827 6.838259 8.675151 7.327863 4.950709 32 H 8.998707 5.926360 7.981602 7.458631 5.181987 33 H 9.112928 6.057464 8.140315 7.461294 5.083339 34 H 7.928850 6.682066 7.965423 5.618227 3.415952 35 H 7.603023 5.799266 7.268528 5.639194 3.453803 36 H 6.361698 5.578722 6.542782 4.117345 2.090812 37 H 7.640653 6.377920 7.594660 5.584411 3.638022 38 H 5.937453 5.352504 6.153152 3.887487 2.250258 39 H 6.738069 5.105932 6.348437 5.171051 3.467635 40 H 1.079011 4.661776 2.501036 3.439783 5.240802 41 H 1.079476 4.805148 2.754097 3.256626 5.113222 42 H 1.077550 5.373705 3.615232 2.243397 4.524955 21 22 23 24 25 21 H 0.000000 22 H 4.360556 0.000000 23 H 4.115063 1.740751 0.000000 24 H 3.423177 1.741534 1.773453 0.000000 25 H 3.948394 2.589041 3.954300 3.261564 0.000000 26 H 2.693349 3.525663 4.398170 3.302404 1.748220 27 H 3.494728 3.919692 4.840785 4.326954 1.745197 28 H 4.832699 2.974353 3.294316 4.182349 3.318804 29 H 4.260472 4.199231 4.225685 4.915523 3.874926 30 H 4.365090 3.626492 3.043179 4.248454 4.412331 31 H 4.384296 6.893573 7.071442 6.967539 5.349029 32 H 3.930502 5.373338 5.731918 5.742930 3.880627 33 H 3.374644 5.844768 6.274996 5.801712 4.006564 34 H 4.113464 7.992062 7.706835 7.445034 6.912085 35 H 2.931653 7.100244 6.943880 6.330611 5.969118 36 H 3.373738 7.535702 6.973144 6.680809 6.932495 37 H 4.853976 7.269091 6.799567 7.267614 6.692299 38 H 4.377116 6.981146 6.135819 6.690195 6.933528 39 H 4.322901 5.907680 5.281191 6.029258 5.836702 40 H 6.471553 7.936780 6.366300 6.672005 9.429956 41 H 6.751442 7.850365 6.156248 6.906687 9.457737 42 H 6.616741 8.650521 7.075352 7.516087 9.883551 26 27 28 29 30 26 H 0.000000 27 H 1.753577 0.000000 28 H 4.360153 3.493385 0.000000 29 H 4.333556 3.210800 1.749146 0.000000 30 H 4.912637 4.318778 1.750613 1.754897 0.000000 31 H 4.711258 3.662999 5.346872 3.805076 5.245082 32 H 3.697265 2.314816 3.697251 2.349068 3.936790 33 H 3.112774 2.341380 4.988722 3.857499 5.170670 34 H 5.707616 5.482146 7.078326 5.572113 6.388032 35 H 4.499508 4.753005 6.825269 5.619780 6.306671 36 H 5.623509 5.832989 7.094790 5.804541 6.155694 37 H 6.228650 5.383847 5.360585 3.659263 4.424117 38 H 6.354877 5.923855 5.538826 4.102881 4.180140 39 H 5.659221 4.897638 3.971698 2.476042 2.762482 40 H 8.749532 9.591283 8.806536 8.649269 7.412527 41 H 9.001151 9.545733 8.213175 8.026436 6.660006 42 H 9.131383 9.747386 8.970768 8.500935 7.404396 31 32 33 34 35 31 H 0.000000 32 H 1.746458 0.000000 33 H 1.747833 1.758559 0.000000 34 H 2.856734 4.145853 3.403818 0.000000 35 H 3.395856 4.197736 2.977312 1.748704 0.000000 36 H 4.127803 4.922032 4.223148 1.748427 1.748985 37 H 2.834333 3.337914 4.098202 3.201816 4.330259 38 H 4.105510 4.348951 4.897224 3.513821 4.329751 39 H 3.665932 3.288454 4.386629 4.318970 4.908644 40 H 9.911363 9.591587 9.587588 8.533234 8.015941 41 H 9.651289 9.264088 9.568833 8.528647 8.307078 42 H 9.414540 9.332292 9.385353 7.809518 7.627538 36 37 38 39 40 36 H 0.000000 37 H 3.817505 0.000000 38 H 3.266635 1.744600 0.000000 39 H 4.395004 1.748263 1.751198 0.000000 40 H 6.897440 8.489687 6.820675 7.570547 0.000000 41 H 7.061796 7.844470 6.152977 6.795605 1.775351 42 H 6.227132 7.658058 5.923482 6.965504 1.761351 41 42 41 H 0.000000 42 H 1.765048 0.000000 Interatomic angles: C1-C2-N3=121.502 C2-N3-C4=119.1845 N3-C4-C5=121.4995 C2-C1-C6=121.4048 C1-C6-C7=122.1868 C6-C7-Si8=117.7725 C7-Si8-C9=116.0264 C7-Si8-C10=107.2979 C9-Si8-C10=104.1396 C7-Si8-C11=110.545 C9-Si8-C11=106.1786 C10-Si8-C11=112.6233 C6-C7-Si12=113.9403 Si8-C7-Si12=111.2342 C7-Si12-C13=113.2134 C7-Si12-C14=109.1415 C13-Si12-C14=104.7795 C7-Si12-C15=110.9176 C13-Si12-C15=107.6026 C14-Si12-C15=111.0383 C2-N3-C16=119.592 C4-N3-C16=121.2232 C2-C1-H17=117.8273 C6-C1-H17=120.757 C1-C2-H18=121.7851 N3-C2-H18=116.7128 N3-C4-H19=117.0042 C5-C4-H19=121.4962 C4-C5-H20=117.2855 C6-C7-H21=104.6822 Si8-C7-H21=102.8897 Si12-C7-H21=104.4878 Si8-C9-H22=106.1424 Si8-C9-H23=114.266 H22-C9-H23=106.3089 Si8-C9-H24=113.9144 H22-C9-H24=106.2463 H23-C9-H24=109.3105 Si8-C10-H25=108.6286 Si8-C10-H26=111.7265 H25-C10-H26=106.8429 Si8-C10-H27=114.4355 H25-C10-H27=107.0773 H26-C10-H27=107.77 Si8-C11-H28=109.4235 Si8-C11-H29=113.9301 H28-C11-H29=107.2178 Si8-C11-H30=111.2215 H28-C11-H30=107.0528 H29-C11-H30=107.6963 Si12-C13-H31=106.9502 Si12-C13-H32=114.8028 H31-C13-H32=106.9695 Si12-C13-H33=112.4723 H31-C13-H33=106.921 H32-C13-H33=108.2925 Si12-C14-H34=109.2146 Si12-C14-H35=110.0915 H34-C14-H35=106.8464 Si12-C14-H36=116.1255 H34-C14-H36=107.0476 H35-C14-H36=107.0933 Si12-C15-H37=108.4231 Si12-C15-H38=114.6808 H37-C15-H38=106.7327 Si12-C15-H39=112.1551 H37-C15-H39=106.9768 H38-C15-H39=107.4761 N3-C16-H40=108.9612 N3-C16-H41=109.0445 H40-C16-H41=110.6713 N3-C16-H42=108.7846 H40-C16-H42=109.5196 H41-C16-H42=109.8256 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.723446 1.206595 -0.385509 2 6 0 -3.074564 1.185390 -0.205189 3 7 0 -3.736341 0.035405 0.012512 4 6 0 -3.052671 -1.117188 0.038963 5 6 0 -1.698280 -1.147976 -0.137482 6 6 0 -0.961627 0.026524 -0.351180 7 6 0 0.555783 0.027322 -0.570775 8 14 0 1.564040 1.597722 0.026855 9 6 0 0.715226 3.274426 -0.219967 10 6 0 3.115858 1.706002 -1.037883 11 6 0 1.953783 1.472589 1.864088 12 14 0 1.437148 -1.629777 -0.024685 13 6 0 3.314523 -1.510536 -0.038666 14 6 0 1.030664 -2.989756 -1.275148 15 6 0 0.909588 -2.131503 1.718314 16 6 0 -5.216520 0.063837 0.224453 17 1 0 -1.263179 2.144642 -0.572861 18 1 0 -3.660613 2.079748 -0.231827 19 1 0 -3.614823 -2.011157 0.202792 20 1 0 -1.225335 -2.099300 -0.113134 21 1 0 0.679143 0.057546 -1.661527 22 1 0 1.481616 4.029563 -0.051072 23 1 0 -0.079103 3.481621 0.491264 24 1 0 0.345127 3.436963 -1.230122 25 1 0 3.515194 2.715817 -0.968550 26 1 0 2.896934 1.524781 -2.089022 27 1 0 3.908034 1.030255 -0.744346 28 1 0 2.516524 2.350553 2.175285 29 1 0 2.543582 0.602192 2.130419 30 1 0 1.042612 1.449776 2.459589 31 1 0 3.697167 -2.491800 0.239636 32 1 0 3.730016 -0.798051 0.664193 33 1 0 3.708864 -1.285661 -1.025279 34 1 0 1.538733 -3.907647 -0.984076 35 1 0 1.408983 -2.718163 -2.259325 36 1 0 -0.021030 -3.231811 -1.393198 37 1 0 1.570801 -2.924754 2.062975 38 1 0 -0.103203 -2.514549 1.792659 39 1 0 1.001319 -1.312192 2.425954 40 1 0 -5.673470 0.634186 -0.569376 41 1 0 -5.426380 0.510825 1.184363 42 1 0 -5.589662 -0.946806 0.202505 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5635619 0.3013228 0.2262095 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1418.9957772352 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65611387 A.U. after 10 cycles Convg = 0.6506D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000146817 -0.003330745 -0.000181104 2 6 0.000113434 0.000111565 0.000096339 3 7 -0.000897427 -0.000476945 0.000005485 4 6 0.000147339 0.000104987 -0.000076027 5 6 0.000080922 -0.000001189 0.000190961 6 6 0.000098303 0.003780714 0.000115825 7 6 -0.000826814 0.001902608 -0.000034129 8 14 0.000202168 -0.000308796 -0.000409555 9 6 -0.000119482 0.000115686 -0.000042055 10 6 -0.000097634 0.000024040 0.000057655 11 6 -0.000058086 0.000016367 0.000156306 12 14 0.000569652 -0.001742376 0.000143596 13 6 -0.000002646 -0.000291312 -0.000013030 14 6 0.000052608 0.000100000 0.000086559 15 6 -0.000003036 -0.000114121 -0.000008047 16 6 0.000566902 0.000257426 0.000000397 17 1 0.000153680 -0.000032119 0.000114211 18 1 0.000053202 -0.000005157 -0.000095955 19 1 0.000045142 -0.000032997 0.000085579 20 1 -0.000034683 -0.000009834 0.000034818 21 1 -0.000084095 -0.000080530 0.000074056 22 1 0.000003935 0.000098090 0.000125338 23 1 -0.000182608 0.000031387 -0.000113653 24 1 0.000071477 -0.000036028 -0.000009854 25 1 0.000056422 0.000036711 -0.000045383 26 1 -0.000056612 0.000015654 0.000008723 27 1 0.000205130 -0.000026219 -0.000017020 28 1 -0.000002293 -0.000002165 0.000041330 29 1 0.000009469 -0.000049751 -0.000068470 30 1 0.000009095 0.000017873 -0.000008060 31 1 -0.000013787 -0.000094045 -0.000036163 32 1 0.000008952 0.000078210 0.000018590 33 1 -0.000089866 0.000079185 -0.000012310 34 1 -0.000016960 0.000017563 -0.000004631 35 1 -0.000049957 -0.000012124 -0.000028596 36 1 0.000080817 -0.000067696 -0.000135631 37 1 -0.000041597 0.000009313 -0.000067004 38 1 -0.000069119 0.000030228 0.000076755 39 1 -0.000018001 -0.000054542 -0.000022033 40 1 0.000021639 0.000125312 -0.000039605 41 1 -0.000169787 -0.000097443 -0.000051105 42 1 0.000137386 -0.000086785 0.000086894 ------------------------------------------------------------------- Cartesian Forces: Max 0.003780714 RMS 0.000531421 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000238( 1) 3 N 2 0.000037( 2) 1 0.000402( 42) 4 C 3 0.000092( 3) 2 0.001084( 43) 1 0.000091( 82) 0 5 C 4 -0.000224( 4) 3 0.000176( 44) 2 -0.000022( 83) 0 6 C 1 -0.000220( 5) 2 0.000287( 45) 3 -0.000248( 84) 0 7 C 6 0.000284( 6) 1 0.000467( 46) 2 -0.000149( 85) 0 8 Si 7 0.000095( 7) 6 0.002116( 47) 1 0.000595( 86) 0 9 C 8 0.000171( 8) 7 0.000824( 48) 6 0.000140( 87) 0 10 C 8 -0.000036( 9) 7 -0.000335( 49) 6 -0.000305( 88) 0 11 C 8 -0.000034( 10) 7 -0.000097( 50) 6 -0.000211( 89) 0 12 Si 7 -0.000131( 11) 6 0.001160( 51) 1 0.006837( 90) 0 13 C 12 0.000016( 12) 7 -0.000589( 52) 6 -0.000352( 91) 0 14 C 12 0.000002( 13) 7 0.000536( 53) 6 0.000422( 92) 0 15 C 12 -0.000164( 14) 7 -0.000385( 54) 6 -0.000219( 93) 0 16 C 3 -0.000019( 15) 2 0.001326( 55) 1 -0.000448( 94) 0 17 H 1 -0.000189( 16) 2 -0.000059( 56) 3 -0.000063( 95) 0 18 H 2 -0.000096( 17) 1 -0.000108( 57) 6 0.000009( 96) 0 19 H 4 0.000085( 18) 3 -0.000093( 58) 2 0.000058( 97) 0 20 H 5 -0.000046( 19) 4 -0.000034( 59) 3 0.000019( 98) 0 21 H 7 0.000070( 20) 6 -0.000197( 60) 1 0.000142( 99) 0 22 H 9 -0.000057( 21) 8 0.000119( 61) 7 -0.000271( 100) 0 23 H 9 -0.000048( 22) 8 0.000306( 62) 7 0.000282( 101) 0 24 H 9 0.000013( 23) 8 -0.000160( 63) 7 0.000031( 102) 0 25 H 10 -0.000026( 24) 8 0.000059( 64) 7 0.000139( 103) 0 26 H 10 -0.000018( 25) 8 -0.000006( 65) 7 0.000108( 104) 0 27 H 10 0.000142( 26) 8 -0.000115( 66) 7 0.000262( 105) 0 28 H 11 -0.000019( 27) 8 0.000002( 67) 7 0.000071( 106) 0 29 H 11 0.000031( 28) 8 -0.000122( 68) 7 0.000098( 107) 0 30 H 11 0.000001( 29) 8 0.000043( 69) 7 0.000011( 108) 0 31 H 13 -0.000020( 30) 12 0.000065( 70) 7 0.000186( 109) 0 32 H 13 0.000049( 31) 12 -0.000066( 71) 7 0.000104( 110) 0 33 H 13 -0.000033( 32) 12 0.000085( 72) 7 0.000205( 111) 0 34 H 14 -0.000009( 33) 12 -0.000047( 73) 7 -0.000004( 112) 0 35 H 14 0.000040( 34) 12 -0.000088( 74) 7 -0.000009( 113) 0 36 H 14 -0.000097( 35) 12 0.000290( 75) 7 -0.000026( 114) 0 37 H 15 0.000007( 36) 12 -0.000079( 76) 7 0.000135( 115) 0 38 H 15 0.000046( 37) 12 0.000028( 77) 7 -0.000179( 116) 0 39 H 15 -0.000028( 38) 12 -0.000113( 78) 7 0.000004( 117) 0 40 H 16 -0.000116( 39) 3 -0.000002( 79) 2 -0.000126( 118) 0 41 H 16 -0.000049( 40) 3 -0.000067( 80) 2 0.000373( 119) 0 42 H 16 0.000172( 41) 3 0.000055( 81) 2 -0.000117( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.006836586 RMS 0.000708160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 27 out of a maximum of 130 on scan point 7 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 17 19 20 22 21 23 24 26 27 Eigenvalues --- -0.00037 0.00088 0.00235 0.00323 0.00415 Eigenvalues --- 0.00521 0.00765 0.02085 0.03577 0.03962 Eigenvalues --- 0.04205 0.06766 0.07561 0.07654 0.07770 Eigenvalues --- 0.07854 0.07992 0.08082 0.08111 0.08261 Eigenvalues --- 0.08428 0.08622 0.08722 0.09177 0.09530 Eigenvalues --- 0.09697 0.10712 0.12934 0.13300 0.15750 Eigenvalues --- 0.16792 0.17566 0.17812 0.18323 0.18494 Eigenvalues --- 0.18673 0.19306 0.19602 0.19866 0.20113 Eigenvalues --- 0.20482 0.20596 0.21263 0.21779 0.22211 Eigenvalues --- 0.23053 0.24294 0.26018 0.26812 0.28277 Eigenvalues --- 0.29929 0.30112 0.30201 0.30616 0.31109 Eigenvalues --- 0.31422 0.31467 0.31728 0.32273 0.32448 Eigenvalues --- 0.32581 0.32814 0.33127 0.33571 0.33720 Eigenvalues --- 0.33767 0.34104 0.34235 0.34440 0.35111 Eigenvalues --- 0.35134 0.35614 0.36232 0.36405 0.37610 Eigenvalues --- 0.37672 0.38325 0.38333 0.38354 0.38404 Eigenvalues --- 0.38437 0.38495 0.38519 0.38540 0.38575 Eigenvalues --- 0.38617 0.38755 0.38952 0.39174 0.39289 Eigenvalues --- 0.39414 0.39515 0.39794 0.39963 0.40447 Eigenvalues --- 0.40720 0.41017 0.41184 0.41253 0.41318 Eigenvalues --- 0.41621 0.43882 0.44667 0.45837 0.47270 Eigenvalues --- 0.48375 0.49077 0.49690 0.51845 0.56233 Eigenvalues --- 0.57990 0.60162 0.61839 0.75957 0.83875 Eigenvalues --- 0.92825 2.11751 3.46842 24.160071000.00000 RFO step: Lambda=-4.61958772D-04. Quartic linear search produced a step of 0.05703. Maximum step size ( 0.100) exceeded in Quadratic search. -- Step size scaled by 0.049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57619 0.00024 0.00000 0.00014 0.00014 2.57633 r2 2.54083 0.00004 0.00000 -0.00021 -0.00021 2.54062 r3 2.53292 0.00009 0.00000 0.00014 0.00014 2.53306 r4 2.58171 -0.00022 0.00000 -0.00018 -0.00018 2.58153 r5 2.65513 -0.00022 0.00000 -0.00007 -0.00007 2.65506 r6 2.89736 0.00028 0.00000 0.00016 0.00016 2.89752 r7 3.70304 0.00010 0.00003 0.00048 0.00050 3.70355 r8 3.58189 0.00017 -0.00001 0.00010 0.00009 3.58198 r9 3.56229 -0.00004 -0.00003 -0.00090 -0.00093 3.56136 r10 3.55700 -0.00003 0.00000 0.00000 0.00001 3.55700 r11 3.69392 -0.00013 0.00003 0.00021 0.00024 3.69415 r12 3.55497 0.00002 0.00001 0.00007 0.00009 3.55506 r13 3.57475 0.00000 0.00000 0.00028 0.00028 3.57502 r14 3.56958 -0.00016 -0.00001 -0.00056 -0.00057 3.56901 r15 2.82617 -0.00002 0.00000 -0.00004 -0.00005 2.82612 r16 2.00603 -0.00019 0.00000 -0.00018 -0.00018 2.00586 r17 2.02125 -0.00010 0.00000 -0.00005 -0.00005 2.02120 r18 2.01948 0.00009 0.00000 0.00005 0.00005 2.01953 r19 2.00817 -0.00005 0.00000 -0.00010 -0.00010 2.00807 r20 2.07515 0.00007 0.00000 0.00010 0.00010 2.07525 r21 2.05808 -0.00006 0.00001 -0.00007 -0.00006 2.05801 r22 2.05254 -0.00005 -0.00001 0.00017 0.00016 2.05270 r23 2.05607 0.00001 0.00000 -0.00008 -0.00008 2.05599 r24 2.05625 -0.00003 0.00001 0.00020 0.00021 2.05646 r25 2.05769 -0.00002 0.00001 0.00015 0.00016 2.05784 r26 2.04435 0.00014 -0.00001 -0.00037 -0.00038 2.04397 r27 2.05654 -0.00002 0.00000 0.00001 0.00001 2.05656 r28 2.04962 0.00003 -0.00001 -0.00003 -0.00004 2.04958 r29 2.05744 0.00000 0.00000 -0.00002 -0.00002 2.05742 r30 2.05863 -0.00002 0.00000 -0.00004 -0.00004 2.05859 r31 2.04779 0.00005 -0.00001 0.00000 -0.00001 2.04778 r32 2.05232 -0.00003 0.00001 0.00008 0.00009 2.05241 r33 2.05744 -0.00001 0.00000 0.00002 0.00002 2.05746 r34 2.05754 0.00004 0.00000 0.00001 0.00000 2.05755 r35 2.05154 -0.00010 0.00000 -0.00014 -0.00014 2.05140 r36 2.05732 0.00001 0.00000 0.00002 0.00003 2.05735 r37 2.05103 0.00005 -0.00001 0.00002 0.00001 2.05104 r38 2.05315 -0.00003 0.00000 -0.00009 -0.00009 2.05306 r39 2.03904 -0.00012 -0.00001 -0.00014 -0.00016 2.03888 r40 2.03991 -0.00005 0.00001 0.00008 0.00009 2.04001 r41 2.03628 0.00017 0.00000 0.00009 0.00009 2.03636 a1 2.12061 0.00040 0.00000 0.00005 0.00005 2.12066 a2 2.08016 0.00108 0.00000 -0.00006 -0.00006 2.08010 a3 2.12057 0.00018 0.00000 0.00001 0.00001 2.12058 a4 2.11891 0.00029 0.00000 0.00014 0.00014 2.11905 a5 2.13256 0.00047 0.00001 0.00039 0.00040 2.13296 a6 2.05552 0.00212 -0.00004 0.00165 0.00161 2.05713 a7 2.02504 0.00082 0.00001 0.00113 0.00115 2.02619 a8 1.87270 -0.00034 -0.00002 0.00073 0.00071 1.87341 a9 1.92937 -0.00010 0.00009 0.00024 0.00033 1.92970 a10 1.98863 0.00116 -0.00001 0.00072 0.00071 1.98934 a11 1.97595 -0.00059 0.00001 -0.00084 -0.00083 1.97512 a12 1.90488 0.00054 0.00006 0.00147 0.00153 1.90641 a13 1.93588 -0.00039 0.00002 -0.00009 -0.00007 1.93580 a14 2.08727 0.00133 0.00001 0.00082 0.00082 2.08810 a15 2.05648 -0.00006 0.00000 -0.00017 -0.00018 2.05630 a16 2.12555 -0.00011 0.00000 -0.00013 -0.00013 2.12542 a17 2.04211 -0.00009 0.00000 -0.00011 -0.00011 2.04200 a18 2.04702 -0.00003 0.00001 -0.00003 -0.00003 2.04699 a19 1.82705 -0.00020 0.00001 -0.00024 -0.00024 1.82681 a20 1.85253 0.00012 -0.00005 0.00049 0.00044 1.85297 a21 1.99432 0.00031 0.00005 -0.00156 -0.00151 1.99281 a22 1.98818 -0.00016 0.00000 0.00075 0.00075 1.98893 a23 1.89593 0.00006 -0.00002 -0.00125 -0.00127 1.89466 a24 1.94999 -0.00001 -0.00010 -0.00179 -0.00189 1.94810 a25 1.99728 -0.00011 0.00012 0.00265 0.00277 2.00004 a26 1.90980 0.00000 -0.00003 -0.00038 -0.00041 1.90939 a27 1.98846 -0.00012 0.00005 -0.00005 0.00000 1.98846 a28 1.94118 0.00004 -0.00001 0.00039 0.00038 1.94156 a29 1.86663 0.00006 -0.00001 0.00022 0.00021 1.86684 a30 2.00369 -0.00007 0.00006 0.00031 0.00037 2.00406 a31 1.96301 0.00008 -0.00005 -0.00061 -0.00066 1.96235 a32 1.90615 -0.00005 -0.00004 -0.00152 -0.00156 1.90459 a33 1.92146 -0.00009 0.00003 0.00087 0.00090 1.92236 a34 2.02677 0.00029 0.00002 0.00100 0.00102 2.02779 a35 1.89234 -0.00008 -0.00002 0.00059 0.00057 1.89291 a36 2.00156 0.00003 0.00004 -0.00010 -0.00006 2.00150 a37 1.95748 -0.00011 -0.00002 -0.00061 -0.00064 1.95684 a38 1.90173 0.00000 -0.00002 -0.00023 -0.00024 1.90149 a39 1.90319 -0.00007 0.00001 0.00009 0.00009 1.90328 a40 1.89865 0.00006 0.00001 0.00013 0.00014 1.89879 d1 -0.01211 0.00009 0.00001 -0.00033 -0.00032 -0.01242 d2 0.01103 -0.00002 0.00000 -0.00023 -0.00023 0.01080 d3 -0.00055 -0.00025 -0.00003 0.00043 0.00039 -0.00016 d4 3.12663 -0.00015 -0.00008 0.00028 0.00020 3.12683 d6 5.62409 0.00014 0.00027 0.00513 0.00541 5.62950 d7 3.60125 -0.00030 0.00038 0.00549 0.00587 3.60712 d8 1.45171 -0.00021 0.00031 0.00543 0.00574 1.45745 d10 3.30471 -0.00035 0.00000 -0.00413 -0.00413 3.30058 d11 1.27533 0.00042 0.00000 -0.00284 -0.00284 1.27249 d12 5.41790 -0.00022 -0.00001 -0.00340 -0.00341 5.41449 d13 3.12624 -0.00045 -0.00031 -0.00334 -0.00364 3.12260 d14 3.12034 -0.00006 -0.00001 -0.00059 -0.00059 3.11975 d15 3.14350 0.00001 -0.00001 0.00037 0.00036 3.14387 d16 3.15420 0.00006 0.00002 0.00000 0.00002 3.15422 d17 3.15161 0.00002 0.00005 0.00066 0.00071 3.15232 d18 4.86133 0.00014 0.00010 -0.00225 -0.00215 4.85918 d19 3.35793 -0.00027 -0.00038 0.00594 0.00556 3.36349 d20 1.31908 0.00028 -0.00040 0.00643 0.00602 1.32510 d21 5.39208 0.00003 -0.00043 0.00670 0.00626 5.39834 d22 2.81531 0.00014 0.00123 0.03495 0.03617 2.85148 d23 0.76260 0.00011 0.00132 0.03695 0.03826 0.80086 d24 4.90227 0.00026 0.00129 0.03575 0.03704 4.93931 d25 3.13761 0.00007 -0.00010 0.00063 0.00053 3.13814 d26 1.04337 0.00010 -0.00011 0.00111 0.00101 1.04437 d27 5.19826 0.00001 -0.00012 0.00081 0.00069 5.19894 d28 3.18110 0.00019 -0.00060 -0.00028 -0.00089 3.18021 d29 1.11310 0.00010 -0.00064 -0.00067 -0.00131 1.11180 d30 5.22466 0.00021 -0.00064 -0.00065 -0.00130 5.22336 d31 3.12007 0.00000 -0.00067 -0.01599 -0.01666 3.10341 d32 1.07772 -0.00001 -0.00067 -0.01538 -0.01604 1.06167 d33 5.23388 -0.00003 -0.00073 -0.01735 -0.01808 5.21580 d34 3.34946 0.00014 -0.00087 -0.02091 -0.02178 3.32768 d35 1.26996 -0.00018 -0.00090 -0.02177 -0.02267 1.24730 d36 5.40720 0.00000 -0.00090 -0.02073 -0.02163 5.38557 d37 0.88118 -0.00013 -0.00268 -0.03542 -0.03810 0.84308 d38 5.05434 0.00037 -0.00266 -0.03502 -0.03768 5.01666 d39 2.96410 -0.00012 -0.00276 -0.03613 -0.03889 2.92521 d5 6.84213 0.00060 0.00003 -0.00164 -0.00162 6.84052 d9 2.87979 0.00684 0.00000 0.00000 0.00000 2.87979 Item Value Threshold Converged? Maximum Force 0.002116 0.002500 YES RMS Force 0.000336 0.001667 YES Maximum Displacement 0.038893 0.010000 NO RMS Displacement 0.009638 0.006667 NO Predicted change in Energy=-2.410259D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.363336( 1) 3 3 N 2 1.344436( 2) 1 121.505( 42) 4 4 C 3 1.340440( 3) 2 119.181( 43) 1 -0.712( 82) 0 5 5 C 4 1.366088( 4) 3 121.500( 44) 2 0.619( 83) 0 6 6 C 1 1.404996( 5) 2 121.413( 45) 3 -0.009( 84) 0 7 7 C 6 1.533302( 6) 1 122.210( 46) 2 179.154( 85) 0 8 8 Si 7 1.959833( 7) 6 117.865( 47) 1 391.933( 86) 0 9 9 C 8 1.895501( 8) 7 116.092( 48) 6 322.546( 87) 0 10 10 C 8 1.884590( 9) 7 107.339( 49) 6 206.673( 88) 0 11 11 C 8 1.882285( 10) 7 110.564( 50) 6 83.506( 89) 0 12 12 Si 7 1.954862( 11) 6 113.981( 51) 1 165.000( 90) 0 13 13 C 12 1.881255( 12) 7 113.166( 52) 6 189.109( 91) 0 14 14 C 12 1.891821( 13) 7 109.229( 53) 6 72.908( 92) 0 15 15 C 12 1.888641( 14) 7 110.913( 54) 6 310.228( 93) 0 16 16 C 3 1.495520( 15) 2 119.639( 55) 1 178.912( 94) 0 17 17 H 1 1.061453( 16) 2 117.817( 56) 3 178.748( 95) 0 18 18 H 2 1.069570( 17) 1 121.778( 57) 6 180.130( 96) 0 19 19 H 4 1.068689( 18) 3 116.998( 58) 2 180.724( 97) 0 20 20 H 5 1.062625( 19) 4 117.284( 59) 3 180.615( 98) 0 21 21 H 7 1.098174( 20) 6 104.669( 60) 1 278.411( 99) 0 22 22 H 9 1.089054( 21) 8 106.168( 61) 7 192.714(100) 0 23 23 H 9 1.086244( 22) 8 114.180( 62) 7 75.923(101) 0 24 24 H 9 1.087984( 23) 8 113.957( 63) 7 309.302(102) 0 25 25 H 10 1.088230( 24) 8 108.556( 64) 7 163.378(103) 0 26 26 H 10 1.088964( 25) 8 111.618( 65) 7 45.886(104) 0 27 27 H 10 1.081623( 26) 8 114.594( 66) 7 283.001(105) 0 28 28 H 11 1.088283( 27) 8 109.400( 67) 7 179.802(106) 0 29 29 H 11 1.084590( 28) 8 113.930( 68) 7 59.838(107) 0 30 30 H 11 1.088740( 29) 8 111.243( 69) 7 297.878(108) 0 31 31 H 13 1.089356( 30) 12 106.962( 70) 7 182.213(109) 0 32 32 H 13 1.083638( 31) 12 114.824( 71) 7 63.701(110) 0 33 33 H 13 1.086088( 32) 12 112.435( 72) 7 299.277(111) 0 34 34 H 14 1.088760( 33) 12 109.125( 73) 7 177.812(112) 0 35 35 H 14 1.088806( 34) 12 110.143( 74) 7 60.829(113) 0 36 36 H 14 1.085553( 35) 12 116.184( 75) 7 298.844(114) 0 37 37 H 15 1.088702( 36) 12 108.456( 76) 7 190.662(115) 0 38 38 H 15 1.085361( 37) 12 114.677( 77) 7 71.465(116) 0 39 39 H 15 1.086431( 38) 12 112.119( 78) 7 308.570(117) 0 40 40 H 16 1.078929( 39) 3 108.947( 79) 2 48.305(118) 0 41 41 H 16 1.079526( 40) 3 109.050( 80) 2 287.433(119) 0 42 42 H 16 1.077597( 41) 3 108.792( 81) 2 167.602(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.363336 3 7 0 1.146262 0.000000 2.065897 4 6 0 2.315005 -0.014539 1.409690 5 6 0 2.367171 -0.016757 0.044601 6 6 0 1.199072 0.000191 -0.732285 7 6 0 1.220479 -0.018952 -2.265318 8 14 0 -0.244141 0.874120 -3.213082 9 6 0 -1.963011 0.715812 -2.429917 10 6 0 -0.425051 0.031384 -4.889014 11 6 0 0.094244 2.719559 -3.364226 12 14 0 2.952980 0.447205 -3.041607 13 6 0 2.888788 0.683087 -4.906911 14 6 0 4.158913 -0.986834 -2.780377 15 6 0 3.623441 2.042510 -2.285003 16 6 0 1.097699 0.024688 3.560424 17 1 0 -0.938569 -0.020506 -0.495328 18 1 0 -0.909237 -0.002212 1.926598 19 1 0 3.204121 -0.026061 2.002512 20 1 0 3.329248 -0.038753 -0.406062 21 1 0 1.077241 -1.074511 -2.532274 22 1 0 -2.671829 1.058385 -3.182420 23 1 0 -2.114670 1.346303 -1.558478 24 1 0 -2.245947 -0.306579 -2.188311 25 1 0 -1.394735 0.295334 -5.306492 26 1 0 -0.406198 -1.053493 -4.796664 27 1 0 0.322240 0.314136 -5.618064 28 1 0 -0.727662 3.195452 -3.895597 29 1 0 1.005053 2.957139 -3.903038 30 1 0 0.156707 3.190690 -2.384691 31 1 0 3.904999 0.898085 -5.235222 32 1 0 2.267850 1.506232 -5.240289 33 1 0 2.572007 -0.215806 -5.427707 34 1 0 5.111419 -0.741461 -3.247200 35 1 0 3.787627 -1.883592 -3.273804 36 1 0 4.369915 -1.253516 -1.749463 37 1 0 4.482838 2.366586 -2.869540 38 1 0 3.960793 1.949919 -1.257564 39 1 0 2.895386 2.848243 -2.317613 40 1 0 0.400367 -0.724993 3.900709 41 1 0 0.790388 1.006736 3.886797 42 1 0 2.080041 -0.197924 3.943390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363336 0.000000 3 N 2.362593 1.344436 0.000000 4 C 2.710477 2.315515 1.340440 0.000000 5 C 2.367651 2.709768 2.361470 1.366088 0.000000 6 C 1.404996 2.414416 2.798680 2.415281 1.402959 7 C 2.573246 3.828454 4.331893 3.834540 2.578882 8 Si 3.338800 4.665543 5.528555 5.358075 4.269088 9 C 3.204731 4.330655 5.512922 5.794603 5.040871 10 C 4.907556 6.266860 7.130273 6.869039 5.669160 11 C 4.326996 5.454789 6.163520 5.932735 4.926837 12 Si 4.262799 5.321993 5.436067 4.520428 3.175391 13 C 5.734935 6.937414 7.219630 6.380859 5.027856 14 C 5.099108 5.953215 5.791053 4.679960 3.483087 15 C 4.745778 5.532771 5.407272 4.426535 3.353483 16 C 3.725879 2.456165 1.495520 2.471645 3.738221 17 H 1.061453 2.082299 3.302547 3.770262 3.349546 18 H 2.130375 1.069570 2.060215 3.265438 3.778489 19 H 3.778508 3.267356 2.059000 1.068689 2.129316 20 H 3.354144 3.770433 3.298107 2.079959 1.062625 21 H 2.954223 4.182200 4.722554 4.265522 3.069698 22 H 4.287965 5.377987 6.575928 6.863465 6.079565 23 H 2.951816 3.849852 5.057895 5.503084 4.951232 24 H 3.150710 4.213368 5.449712 5.816630 5.133298 25 H 5.494667 6.820493 7.803590 7.678887 6.548552 26 H 4.927761 6.262623 7.114402 6.855888 5.674878 27 H 5.636059 6.995890 7.734401 7.312214 6.029677 28 H 5.090784 6.196514 7.018683 6.907093 5.951591 29 H 4.998850 6.122867 6.662792 6.226711 5.126721 30 H 3.986453 4.924710 5.564841 5.415632 4.590787 31 H 6.592657 7.719880 7.856433 6.893173 5.574799 32 H 5.905295 7.142811 7.543676 6.821817 5.500856 33 H 6.010141 7.264989 7.631083 6.845186 5.479757 34 H 6.100875 6.923396 6.670925 5.480418 4.346498 35 H 5.349003 6.276712 6.247971 5.253294 4.063814 36 H 4.871148 5.509717 5.149778 3.967111 2.959598 37 H 5.825017 6.604075 6.410305 5.355471 4.318401 38 H 4.590374 5.134120 4.771705 3.698914 2.846591 39 H 4.676224 5.481344 5.512448 4.735520 3.750639 40 H 3.987661 2.669114 2.109149 3.221143 4.386284 41 H 4.092117 2.829503 2.110886 3.082778 4.277412 42 H 4.462743 3.320004 2.106205 2.551171 3.913544 6 7 8 9 10 6 C 0.000000 7 C 1.533302 0.000000 8 Si 3.000161 1.959833 0.000000 9 C 3.659623 3.271327 1.895501 0.000000 10 C 4.462863 3.097431 1.884590 2.980087 0.000000 11 C 3.942426 3.158393 1.882285 3.019973 3.133837 12 Si 2.934107 1.954862 3.230052 4.961177 3.872585 13 C 4.555106 3.202207 3.566622 5.447616 3.377361 14 C 3.732233 3.136316 4.799715 6.363944 5.147412 15 C 3.529811 3.166108 4.145438 5.743655 5.216875 16 C 4.293976 5.827200 6.957187 6.762381 8.585559 17 H 2.150834 2.791837 2.944277 2.309606 4.423897 18 H 3.393322 4.701928 5.256103 4.539298 6.832871 19 H 3.391169 4.706300 6.316902 6.848070 7.788923 20 H 2.155363 2.811429 4.634847 5.716062 5.847781 21 H 2.099949 1.098174 2.450859 3.529712 3.005680 22 H 4.701788 4.141472 2.434865 1.089054 3.002533 23 H 3.670899 3.672433 2.541565 1.086244 3.959330 24 H 3.752636 3.479190 2.539967 1.087984 3.274702 25 H 5.266718 4.023290 2.457891 2.962165 1.088230 26 H 4.495144 3.181833 2.499937 3.339999 1.088964 27 H 4.973754 3.486931 2.533438 3.943095 1.081623 28 H 4.891681 4.097006 2.467429 3.134154 3.330132 29 H 4.339915 3.403770 2.524974 4.000379 3.402556 30 H 3.741157 3.383440 2.492671 3.258876 4.073241 31 H 5.329606 4.107059 4.615732 6.506650 4.429488 32 H 4.871606 3.503373 3.289260 5.140344 3.090354 33 H 4.896794 3.444718 3.744755 5.515527 3.055102 34 H 4.709703 4.077441 5.594040 7.269055 5.826264 35 H 4.087613 3.329291 4.885061 6.367016 4.901295 36 H 3.558184 3.421871 5.287582 6.666875 5.873623 37 H 4.577204 4.086424 4.968883 6.668380 5.798174 38 H 3.421179 3.521554 4.760553 6.163512 6.008646 39 H 3.674527 3.320972 3.815187 5.306966 5.056886 40 H 4.756938 6.260269 7.319739 6.909292 8.860737 41 H 4.745111 6.251843 7.176080 6.896864 8.913106 42 H 4.762068 6.270482 7.600408 7.602647 9.183650 11 12 13 14 15 11 C 0.000000 12 Si 3.666066 0.000000 13 C 3.786366 1.881255 0.000000 14 C 5.531705 1.891821 2.987307 0.000000 15 C 3.752112 1.888641 3.043378 3.115936 0.000000 16 C 7.498002 6.870765 8.679704 7.113366 6.679820 17 H 4.099418 4.674017 5.882666 5.669177 5.317039 18 H 6.033890 6.308863 7.848023 6.986505 6.516413 19 H 6.783188 5.072494 6.952874 4.970991 4.778871 20 H 5.179215 2.706258 4.579597 2.687858 2.819331 21 H 4.006669 2.468488 3.465509 3.092886 4.032381 22 H 3.231674 5.659668 5.833968 7.141681 6.434616 23 H 3.166364 5.356223 6.056934 6.804000 5.825672 24 H 4.002097 5.322137 5.893702 6.468039 6.322759 25 H 3.444754 4.904630 4.319559 6.234439 6.112619 26 H 4.066724 4.076321 3.726231 4.991002 5.668480 27 H 3.304214 3.684647 2.688685 4.946216 4.999450 28 H 1.088283 4.672181 4.518123 6.527928 4.780730 29 H 1.084590 3.291845 3.118898 5.173212 3.211002 30 H 1.088740 3.972076 4.484856 5.798787 3.653286 31 H 4.619550 2.433430 1.089356 3.105424 3.176914 32 H 3.117104 2.534786 1.083638 3.980284 3.295290 33 H 4.360462 2.505633 1.086088 3.181370 4.010249 34 H 6.096261 2.472662 3.118344 1.088760 3.300060 35 H 5.902394 2.486598 3.172191 1.088806 4.052033 36 H 6.055918 2.563161 3.989191 1.085553 3.421668 37 H 4.430469 2.460507 3.086429 3.370209 1.088702 38 H 4.469962 2.540993 4.008964 3.314021 1.085361 39 H 2.993050 2.508478 3.375264 4.064292 1.086431 40 H 8.045988 7.489034 9.260081 7.670212 7.504020 41 H 7.483028 7.279606 9.046399 7.731268 6.869508 42 H 8.115192 7.068833 8.930738 7.081888 6.796654 16 17 18 19 20 16 C 0.000000 17 H 4.538454 0.000000 18 H 2.588031 2.422173 0.000000 19 H 2.620435 4.837470 4.114127 0.000000 20 H 4.551576 4.268789 4.838119 2.411855 0.000000 21 H 6.191093 3.053451 4.997745 5.117338 3.265747 22 H 7.793832 3.374708 5.507600 7.911152 6.702597 23 H 6.186206 2.093243 3.926489 6.546264 5.734343 24 H 6.658654 2.158070 4.337270 6.880765 5.859261 25 H 9.214537 4.843051 7.255469 8.641430 6.814826 26 H 8.559504 4.455555 6.823524 7.766519 5.853259 27 H 9.215735 5.286213 7.651048 8.154395 6.027570 28 H 8.305296 4.684943 6.644997 7.786190 6.252636 29 H 8.019421 4.925090 6.812262 6.972152 5.158110 30 H 6.800987 3.883439 5.469741 6.235525 4.940576 31 H 9.274005 6.838900 8.676351 7.330081 4.952772 32 H 9.000932 5.926778 7.983330 7.462084 5.184911 33 H 9.111418 6.057280 8.139440 7.459473 5.081504 34 H 7.939817 6.685427 7.972639 5.631080 3.426660 35 H 7.588408 5.790333 7.255640 5.624093 3.440566 36 H 6.366798 5.592242 6.553521 4.116193 2.088867 37 H 7.634664 6.381750 7.595302 5.576448 3.631136 38 H 5.925946 5.335478 6.137337 3.886535 2.253603 39 H 6.764278 5.123441 6.372878 5.198117 3.489558 40 H 1.078929 4.649107 2.476811 3.457266 5.253337 41 H 1.079526 4.821571 2.783718 3.231610 5.095831 42 H 1.077597 5.370820 3.611308 2.249466 4.528089 21 22 23 24 25 21 H 0.000000 22 H 4.362048 0.000000 23 H 4.122732 1.740836 0.000000 24 H 3.428062 1.741480 1.773681 0.000000 25 H 3.960231 2.593241 3.958593 3.287843 0.000000 26 H 2.707120 3.492692 4.377642 3.278118 1.748275 27 H 3.467055 3.930741 4.846044 4.329443 1.745118 28 H 4.832071 2.975814 3.287137 4.181416 3.293372 29 H 4.258921 4.200478 4.221898 4.915398 3.848879 30 H 4.365902 3.630939 3.040320 4.247611 4.396247 31 H 4.381014 6.891615 7.067939 6.969147 5.334376 32 H 3.925701 5.369900 5.726063 5.742405 3.858133 33 H 3.369753 5.844886 6.275035 5.806428 4.001375 34 H 4.110552 7.988905 7.708885 7.445885 6.902585 35 H 2.924154 7.098462 6.943464 6.330030 5.977995 36 H 3.389179 7.548802 6.988947 6.697679 6.948567 37 H 4.853142 7.280010 6.803453 7.272305 6.691389 38 H 4.368860 6.963589 6.112786 6.669460 6.914706 39 H 4.328940 5.911460 5.285146 6.033483 5.818581 40 H 6.477931 7.923985 6.357547 6.652384 9.435890 41 H 6.754135 7.871686 6.181075 6.917447 9.476151 42 H 6.611221 8.656544 7.088779 7.504915 9.893316 26 27 28 29 30 26 H 0.000000 27 H 1.753777 0.000000 28 H 4.355318 3.517267 0.000000 29 H 4.344579 3.223819 1.749042 0.000000 30 H 4.914018 4.330897 1.750705 1.754883 0.000000 31 H 4.752621 3.650167 5.341726 3.797908 5.237486 32 H 3.728208 2.312834 3.692526 2.342654 3.930492 33 H 3.157474 2.319164 4.987169 3.853250 5.166995 34 H 5.739539 5.447157 7.072098 5.565250 6.383957 35 H 4.538319 4.725936 6.824306 5.618837 6.302575 36 H 5.668924 5.814402 7.098204 5.804291 6.156752 37 H 6.270041 5.392356 5.374859 3.675848 4.430534 38 H 6.373094 5.910060 5.521972 4.092605 4.157041 39 H 5.680642 4.892417 3.966996 2.469572 2.760821 40 H 8.740867 9.575643 8.799132 8.649983 7.409332 41 H 9.004380 9.541554 8.225608 8.033162 6.671040 42 H 9.126989 9.735167 8.991547 8.525049 7.431455 31 32 33 34 35 31 H 0.000000 32 H 1.746460 0.000000 33 H 1.747761 1.758707 0.000000 34 H 2.845311 4.136473 3.388147 0.000000 35 H 3.405681 4.203295 2.983043 1.748599 0.000000 36 H 4.122627 4.921458 4.223600 1.747926 1.749192 37 H 2.843738 3.356610 4.106609 3.193383 4.325594 38 H 4.114758 4.350288 4.899917 3.539226 4.334861 39 H 3.651695 3.276710 4.377859 4.319827 4.909242 40 H 9.918774 9.592899 9.591384 8.560777 8.018076 41 H 9.639702 9.259379 9.561839 8.521820 8.283215 42 H 9.422242 9.342344 9.384020 7.822358 7.605605 36 37 38 39 40 36 H 0.000000 37 H 3.791103 0.000000 38 H 3.266702 1.744880 0.000000 39 H 4.395618 1.748319 1.750937 0.000000 40 H 6.925395 8.488857 6.814659 7.593462 0.000000 41 H 7.049055 7.818662 6.116005 6.805650 1.775160 42 H 6.226265 7.665909 5.932992 7.010284 1.760946 41 42 41 H 0.000000 42 H 1.765676 0.000000 Interatomic angles: C1-C2-N3=121.5047 C2-N3-C4=119.1808 N3-C4-C5=121.5001 C2-C1-C6=121.4128 C1-C6-C7=122.2099 C6-C7-Si8=117.8648 C7-Si8-C9=116.0921 C7-Si8-C10=107.3387 C9-Si8-C10=104.0654 C7-Si8-C11=110.5639 C9-Si8-C11=106.1457 C10-Si8-C11=112.5983 C6-C7-Si12=113.981 Si8-C7-Si12=111.1991 C7-Si12-C13=113.1661 C7-Si12-C14=109.2291 C13-Si12-C14=104.6971 C7-Si12-C15=110.9134 C13-Si12-C15=107.6627 C14-Si12-C15=111.0191 C2-N3-C16=119.6392 C4-N3-C16=121.179 C2-C1-H17=117.8171 C6-C1-H17=120.7582 C1-C2-H18=121.7776 N3-C2-H18=116.7175 N3-C4-H19=116.9979 C5-C4-H19=121.5018 C4-C5-H20=117.2839 C6-C7-H21=104.6686 Si8-C7-H21=102.8837 Si12-C7-H21=104.3752 Si8-C9-H22=106.1676 Si8-C9-H23=114.1795 H22-C9-H23=106.3126 Si8-C9-H24=113.9573 H22-C9-H24=106.247 H23-C9-H24=109.3281 Si8-C10-H25=108.556 Si8-C10-H26=111.618 H25-C10-H26=106.834 Si8-C10-H27=114.594 H25-C10-H27=107.0766 H26-C10-H27=107.7963 Si8-C11-H28=109.4002 Si8-C11-H29=113.9301 H28-C11-H29=107.2097 Si8-C11-H30=111.2434 H28-C11-H30=107.0611 H29-C11-H30=107.6974 Si12-C13-H31=106.9622 Si12-C13-H32=114.8242 H31-C13-H32=106.9717 Si12-C13-H33=112.4345 H31-C13-H33=106.9128 H32-C13-H33=108.3026 Si12-C14-H34=109.1251 Si12-C14-H35=110.1433 H34-C14-H35=106.8362 Si12-C14-H36=116.1839 H34-C14-H36=107.0078 H35-C14-H36=107.1168 Si12-C15-H37=108.4559 Si12-C15-H38=114.6774 H37-C15-H38=106.7561 Si12-C15-H39=112.1186 H37-C15-H39=106.9843 H38-C15-H39=107.456 N3-C16-H40=108.9473 N3-C16-H41=109.0499 H40-C16-H41=110.6559 N3-C16-H42=108.7924 H40-C16-H42=109.485 H41-C16-H42=109.8764 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.724335 1.207676 -0.385264 2 6 0 -3.075659 1.187016 -0.205866 3 7 0 -3.738079 0.037402 0.011151 4 6 0 -3.054914 -1.115582 0.037491 5 6 0 -1.700594 -1.146977 -0.138654 6 6 0 -0.962963 0.027353 -0.351126 7 6 0 0.554725 0.027177 -0.569389 8 14 0 1.566055 1.596519 0.026700 9 6 0 0.718443 3.274913 -0.213029 10 6 0 3.113062 1.707613 -1.043864 11 6 0 1.964141 1.468556 1.861952 12 14 0 1.435670 -1.630504 -0.023940 13 6 0 3.313091 -1.512125 -0.043944 14 6 0 1.027322 -2.992782 -1.271513 15 6 0 0.911549 -2.130104 1.720383 16 6 0 -5.217688 0.065764 0.226860 17 1 0 -1.263818 2.145489 -0.572647 18 1 0 -3.661174 2.081684 -0.232740 19 1 0 -3.617666 -2.009309 0.200770 20 1 0 -1.228247 -2.098557 -0.115075 21 1 0 0.678810 0.055733 -1.660156 22 1 0 1.487547 4.028859 -0.051532 23 1 0 -0.068412 3.482773 0.506402 24 1 0 0.338592 3.438272 -1.219377 25 1 0 3.532218 2.706914 -0.944101 26 1 0 2.882024 1.566392 -2.098624 27 1 0 3.894327 1.007685 -0.779981 28 1 0 2.527926 2.346401 2.171621 29 1 0 2.555855 0.598227 2.124128 30 1 0 1.055911 1.444232 2.461854 31 1 0 3.696365 -2.492897 0.235134 32 1 0 3.731410 -0.798212 0.655776 33 1 0 3.703866 -1.289798 -1.032606 34 1 0 1.549922 -3.904764 -0.987653 35 1 0 1.389631 -2.716473 -2.260393 36 1 0 -0.022688 -3.247829 -1.375696 37 1 0 1.558229 -2.939001 2.056182 38 1 0 -0.108798 -2.491213 1.801010 39 1 0 1.026330 -1.316256 2.430883 40 1 0 -5.672415 0.669825 -0.542828 41 1 0 -5.423503 0.475784 1.204050 42 1 0 -5.596924 -0.940978 0.164664 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5634375 0.3011317 0.2260793 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1418.8081063468 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65613158 A.U. after 11 cycles Convg = 0.2834D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000205509 -0.003372497 -0.000276583 2 6 0.000115874 0.000127836 0.000116232 3 7 -0.000939672 -0.000424852 -0.000001443 4 6 0.000170593 0.000047289 -0.000091194 5 6 0.000042348 0.000024110 0.000128881 6 6 0.000088345 0.003890257 0.000167606 7 6 -0.000746150 0.001686715 -0.000109803 8 14 0.000151049 -0.000250904 -0.000330565 9 6 0.000001591 0.000098575 0.000087429 10 6 -0.000155664 -0.000011948 0.000033128 11 6 -0.000012329 0.000026803 0.000121177 12 14 0.000577797 -0.001687349 0.000164583 13 6 0.000034641 -0.000237851 -0.000033640 14 6 0.000038667 0.000113960 0.000078943 15 6 0.000029489 -0.000130014 0.000030561 16 6 0.000582070 0.000238284 0.000011162 17 1 -0.000000061 0.000086192 -0.000000456 18 1 0.000050414 0.000000917 -0.000111476 19 1 0.000045508 -0.000036729 0.000082888 20 1 0.000020102 -0.000004955 -0.000013574 21 1 -0.000174020 -0.000092930 0.000089697 22 1 0.000020604 0.000109280 0.000108975 23 1 -0.000142619 -0.000086258 -0.000009206 24 1 0.000017950 -0.000024637 -0.000041889 25 1 0.000061616 0.000013870 -0.000043298 26 1 -0.000053557 0.000029516 0.000010446 27 1 0.000167353 -0.000053792 0.000000659 28 1 -0.000007314 0.000000774 0.000058486 29 1 -0.000012666 -0.000026352 -0.000054647 30 1 0.000000334 0.000001045 -0.000008273 31 1 -0.000005593 -0.000078255 -0.000021223 32 1 0.000016466 0.000039021 0.000002952 33 1 -0.000015621 0.000102200 -0.000000877 34 1 -0.000012720 0.000017353 0.000003586 35 1 -0.000061312 -0.000009854 -0.000024538 36 1 0.000045827 -0.000069672 -0.000076453 37 1 -0.000039839 0.000003353 -0.000077065 38 1 -0.000063063 0.000055014 0.000065692 39 1 -0.000021803 -0.000051880 -0.000038782 40 1 0.000023742 0.000127082 -0.000030229 41 1 -0.000175481 -0.000101914 -0.000047923 42 1 0.000131592 -0.000086804 0.000080055 ------------------------------------------------------------------- Cartesian Forces: Max 0.003890257 RMS 0.000531044 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000123( 1) 3 N 2 -0.000023( 2) 1 -0.000151( 42) 4 C 3 0.000190( 3) 2 0.000834( 43) 1 0.000104( 82) 0 5 C 4 -0.000113( 4) 3 0.000164( 44) 2 0.000044( 83) 0 6 C 1 -0.000312( 5) 2 -0.000185( 45) 3 -0.000517( 84) 0 7 C 6 0.000015( 6) 1 0.000086( 46) 2 -0.000429( 85) 0 8 Si 7 -0.000074( 7) 6 0.000276( 47) 1 0.000060( 86) 0 9 C 8 0.000145( 8) 7 -0.000058( 48) 6 0.000016( 87) 0 10 C 8 0.000007( 9) 7 -0.000283( 49) 6 0.000081( 88) 0 11 C 8 -0.000013( 10) 7 -0.000097( 50) 6 -0.000273( 89) 0 12 Si 7 -0.000027( 11) 6 -0.000021( 51) 1 0.006688( 90) 0 13 C 12 0.000029( 12) 7 -0.000018( 52) 6 -0.000397( 91) 0 14 C 12 -0.000035( 13) 7 0.000226( 53) 6 0.000238( 92) 0 15 C 12 -0.000146( 14) 7 -0.000240( 54) 6 -0.000247( 93) 0 16 C 3 -0.000002( 15) 2 0.001367( 55) 1 -0.000402( 94) 0 17 H 1 -0.000001( 16) 2 0.000003( 56) 3 0.000153( 95) 0 18 H 2 -0.000102( 17) 1 -0.000138( 57) 6 -0.000001( 96) 0 19 H 4 0.000084( 18) 3 -0.000088( 58) 2 0.000065( 97) 0 20 H 5 0.000024( 19) 4 0.000007( 59) 3 0.000008( 98) 0 21 H 7 0.000090( 20) 6 -0.000244( 60) 1 0.000317( 99) 0 22 H 9 -0.000054( 21) 8 0.000069( 61) 7 -0.000281( 100) 0 23 H 9 -0.000038( 22) 8 0.000333( 62) 7 -0.000019( 101) 0 24 H 9 0.000009( 23) 8 -0.000079( 63) 7 -0.000063( 102) 0 25 H 10 -0.000035( 24) 8 0.000081( 64) 7 0.000108( 103) 0 26 H 10 -0.000029( 25) 8 -0.000014( 65) 7 0.000104( 104) 0 27 H 10 0.000101( 26) 8 -0.000078( 66) 7 0.000258( 105) 0 28 H 11 -0.000023( 27) 8 0.000005( 67) 7 0.000105( 106) 0 29 H 11 0.000011( 28) 8 -0.000063( 68) 7 0.000099( 107) 0 30 H 11 -0.000007( 29) 8 0.000009( 69) 7 0.000000( 108) 0 31 H 13 -0.000014( 30) 12 0.000034( 70) 7 0.000154( 109) 0 32 H 13 0.000019( 31) 12 -0.000015( 71) 7 0.000069( 110) 0 33 H 13 -0.000080( 32) 12 0.000099( 72) 7 0.000085( 111) 0 34 H 14 -0.000009( 33) 12 -0.000039( 73) 7 0.000012( 112) 0 35 H 14 0.000040( 34) 12 -0.000107( 74) 7 -0.000023( 113) 0 36 H 14 -0.000047( 35) 12 0.000210( 75) 7 0.000020( 114) 0 37 H 15 0.000011( 36) 12 -0.000099( 76) 7 0.000139( 115) 0 38 H 15 0.000038( 37) 12 0.000078( 77) 7 -0.000171( 116) 0 39 H 15 -0.000023( 38) 12 -0.000130( 78) 7 -0.000024( 117) 0 40 H 16 -0.000113( 39) 3 0.000017( 79) 2 -0.000133( 118) 0 41 H 16 -0.000057( 40) 3 -0.000054( 80) 2 0.000383( 119) 0 42 H 16 0.000166( 41) 3 0.000045( 81) 2 -0.000108( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.006687677 RMS 0.000644679 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 28 out of a maximum of 130 on scan point 7 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 20 22 21 23 24 25 26 27 28 Trust test= 7.35D-01 RLast= 1.06D-01 DXMaxT set to 1.00D-01 Maximum step size ( 0.100) exceeded in linear search. -- Step size scaled by 0.627 Quartic linear search produced a step of 0.95112. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57633 0.00012 0.00013 0.00000 0.00013 2.57646 r2 2.54062 -0.00002 -0.00020 0.00000 -0.00020 2.54041 r3 2.53306 0.00019 0.00014 0.00000 0.00014 2.53320 r4 2.58153 -0.00011 -0.00017 0.00000 -0.00017 2.58136 r5 2.65506 -0.00031 -0.00006 0.00000 -0.00006 2.65499 r6 2.89752 0.00002 0.00015 0.00000 0.00015 2.89767 r7 3.70355 -0.00007 0.00048 0.00000 0.00048 3.70403 r8 3.58198 0.00014 0.00009 0.00000 0.00009 3.58206 r9 3.56136 0.00001 -0.00088 0.00000 -0.00088 3.56048 r10 3.55700 -0.00001 0.00000 0.00000 0.00000 3.55701 r11 3.69415 -0.00003 0.00023 0.00000 0.00023 3.69438 r12 3.55506 0.00003 0.00008 0.00000 0.00008 3.55514 r13 3.57502 -0.00004 0.00026 0.00000 0.00026 3.57529 r14 3.56901 -0.00015 -0.00054 0.00000 -0.00054 3.56848 r15 2.82612 0.00000 -0.00005 0.00000 -0.00005 2.82608 r16 2.00586 0.00000 -0.00017 0.00000 -0.00017 2.00569 r17 2.02120 -0.00010 -0.00005 0.00000 -0.00005 2.02115 r18 2.01953 0.00008 0.00005 0.00000 0.00005 2.01958 r19 2.00807 0.00002 -0.00010 0.00000 -0.00010 2.00797 r20 2.07525 0.00009 0.00009 0.00000 0.00009 2.07534 r21 2.05801 -0.00005 -0.00006 0.00000 -0.00006 2.05795 r22 2.05270 -0.00004 0.00016 0.00000 0.00016 2.05286 r23 2.05599 0.00001 -0.00008 0.00000 -0.00008 2.05592 r24 2.05646 -0.00003 0.00020 0.00000 0.00020 2.05666 r25 2.05784 -0.00003 0.00015 0.00000 0.00015 2.05799 r26 2.04397 0.00010 -0.00036 0.00000 -0.00036 2.04361 r27 2.05656 -0.00002 0.00001 0.00000 0.00001 2.05657 r28 2.04958 0.00001 -0.00004 0.00000 -0.00004 2.04953 r29 2.05742 -0.00001 -0.00002 0.00000 -0.00002 2.05740 r30 2.05859 -0.00001 -0.00004 0.00000 -0.00004 2.05854 r31 2.04778 0.00002 -0.00001 0.00000 -0.00001 2.04777 r32 2.05241 -0.00008 0.00009 0.00000 0.00009 2.05250 r33 2.05746 -0.00001 0.00002 0.00000 0.00002 2.05747 r34 2.05755 0.00004 0.00000 0.00000 0.00000 2.05755 r35 2.05140 -0.00005 -0.00013 0.00000 -0.00013 2.05126 r36 2.05735 0.00001 0.00002 0.00000 0.00002 2.05737 r37 2.05104 0.00004 0.00001 0.00000 0.00001 2.05105 r38 2.05306 -0.00002 -0.00009 0.00000 -0.00009 2.05297 r39 2.03888 -0.00011 -0.00015 0.00000 -0.00015 2.03873 r40 2.04001 -0.00006 0.00009 0.00000 0.00009 2.04010 r41 2.03636 0.00017 0.00008 0.00000 0.00008 2.03645 a1 2.12066 -0.00015 0.00005 0.00000 0.00005 2.12070 a2 2.08010 0.00083 -0.00006 0.00000 -0.00006 2.08004 a3 2.12058 0.00016 0.00001 0.00000 0.00001 2.12059 a4 2.11905 -0.00018 0.00013 0.00000 0.00013 2.11919 a5 2.13296 0.00009 0.00038 0.00000 0.00038 2.13335 a6 2.05713 0.00028 0.00153 0.00000 0.00153 2.05866 a7 2.02619 -0.00006 0.00109 0.00000 0.00109 2.02728 a8 1.87341 -0.00028 0.00068 0.00000 0.00068 1.87409 a9 1.92970 -0.00010 0.00031 0.00000 0.00031 1.93002 a10 1.98934 -0.00002 0.00067 0.00000 0.00067 1.99002 a11 1.97512 -0.00002 -0.00079 0.00000 -0.00079 1.97434 a12 1.90641 0.00023 0.00145 0.00000 0.00145 1.90786 a13 1.93580 -0.00024 -0.00007 0.00000 -0.00007 1.93573 a14 2.08810 0.00137 0.00078 0.00000 0.00078 2.08888 a15 2.05630 0.00000 -0.00017 0.00000 -0.00017 2.05613 a16 2.12542 -0.00014 -0.00012 0.00000 -0.00012 2.12530 a17 2.04200 -0.00009 -0.00011 0.00000 -0.00011 2.04189 a18 2.04699 0.00001 -0.00003 0.00000 -0.00003 2.04696 a19 1.82681 -0.00024 -0.00023 0.00000 -0.00023 1.82658 a20 1.85297 0.00007 0.00042 0.00000 0.00042 1.85339 a21 1.99281 0.00033 -0.00144 0.00000 -0.00144 1.99137 a22 1.98893 -0.00008 0.00071 0.00000 0.00071 1.98964 a23 1.89466 0.00008 -0.00121 0.00000 -0.00121 1.89345 a24 1.94810 -0.00001 -0.00180 0.00000 -0.00180 1.94630 a25 2.00004 -0.00008 0.00263 0.00000 0.00263 2.00267 a26 1.90939 0.00000 -0.00039 0.00000 -0.00039 1.90901 a27 1.98846 -0.00006 0.00000 0.00000 0.00000 1.98846 a28 1.94156 0.00001 0.00036 0.00000 0.00036 1.94193 a29 1.86684 0.00003 0.00020 0.00000 0.00020 1.86704 a30 2.00406 -0.00002 0.00036 0.00000 0.00036 2.00442 a31 1.96235 0.00010 -0.00063 0.00000 -0.00063 1.96173 a32 1.90459 -0.00004 -0.00149 0.00000 -0.00149 1.90311 a33 1.92236 -0.00011 0.00086 0.00000 0.00086 1.92322 a34 2.02779 0.00021 0.00097 0.00000 0.00097 2.02876 a35 1.89291 -0.00010 0.00054 0.00000 0.00054 1.89346 a36 2.00150 0.00008 -0.00006 0.00000 -0.00006 2.00144 a37 1.95684 -0.00013 -0.00061 0.00000 -0.00061 1.95623 a38 1.90149 0.00002 -0.00023 0.00000 -0.00023 1.90126 a39 1.90328 -0.00005 0.00009 0.00000 0.00009 1.90337 a40 1.89879 0.00004 0.00013 0.00000 0.00013 1.89892 d1 -0.01242 0.00010 -0.00030 0.00000 -0.00030 -0.01272 d2 0.01080 0.00004 -0.00022 0.00000 -0.00022 0.01058 d3 -0.00016 -0.00052 0.00037 0.00000 0.00037 0.00021 d4 3.12683 -0.00043 0.00019 0.00000 0.00019 3.12703 d6 5.62950 0.00002 0.00514 0.00000 0.00514 5.63464 d7 3.60712 0.00008 0.00558 0.00000 0.00558 3.61271 d8 1.45745 -0.00027 0.00546 0.00000 0.00546 1.46291 d10 3.30058 -0.00040 -0.00393 0.00000 -0.00393 3.29665 d11 1.27249 0.00024 -0.00270 0.00000 -0.00270 1.26978 d12 5.41449 -0.00025 -0.00324 0.00000 -0.00324 5.41125 d13 3.12260 -0.00040 -0.00347 0.00000 -0.00347 3.11913 d14 3.11975 0.00015 -0.00057 0.00000 -0.00057 3.11918 d15 3.14387 0.00000 0.00035 0.00000 0.00035 3.14421 d16 3.15422 0.00006 0.00002 0.00000 0.00002 3.15425 d17 3.15232 0.00001 0.00067 0.00000 0.00067 3.15300 d18 4.85918 0.00032 -0.00205 0.00000 -0.00205 4.85714 d19 3.36349 -0.00028 0.00529 0.00000 0.00529 3.36877 d20 1.32510 -0.00002 0.00573 0.00000 0.00573 1.33083 d21 5.39834 -0.00006 0.00596 0.00000 0.00596 5.40430 d22 2.85148 0.00011 0.03440 0.00000 0.03440 2.88588 d23 0.80086 0.00010 0.03639 0.00000 0.03639 0.83725 d24 4.93931 0.00026 0.03523 0.00000 0.03523 4.97453 d25 3.13814 0.00011 0.00051 0.00000 0.00051 3.13865 d26 1.04437 0.00010 0.00096 0.00000 0.00096 1.04533 d27 5.19894 0.00000 0.00065 0.00000 0.00065 5.19960 d28 3.18021 0.00015 -0.00085 0.00000 -0.00085 3.17937 d29 1.11180 0.00007 -0.00124 0.00000 -0.00124 1.11056 d30 5.22336 0.00009 -0.00123 0.00000 -0.00123 5.22213 d31 3.10341 0.00001 -0.01584 0.00000 -0.01584 3.08757 d32 1.06167 -0.00002 -0.01526 0.00000 -0.01526 1.04641 d33 5.21580 0.00002 -0.01719 0.00000 -0.01719 5.19861 d34 3.32768 0.00014 -0.02071 0.00000 -0.02071 3.30697 d35 1.24730 -0.00017 -0.02156 0.00000 -0.02156 1.22574 d36 5.38557 -0.00002 -0.02057 0.00000 -0.02057 5.36500 d37 0.84308 -0.00013 -0.03624 0.00000 -0.03624 0.80684 d38 5.01666 0.00038 -0.03584 0.00000 -0.03584 4.98081 d39 2.92521 -0.00011 -0.03699 0.00000 -0.03699 2.88822 d5 6.84052 0.00006 -0.00154 0.00000 -0.00154 6.83898 d9 2.87979 0.00669 0.00000 0.00000 0.00000 2.87979 Item Value Threshold Converged? Maximum Force 0.001367 0.002500 YES RMS Force 0.000208 0.001667 YES Maximum Displacement 0.036992 0.010000 NO RMS Displacement 0.009167 0.006667 NO Predicted change in Energy=-8.705235D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.363406( 1) 3 3 N 2 1.344329( 2) 1 121.507( 42) 4 4 C 3 1.340513( 3) 2 119.177( 43) 1 -0.729( 82) 0 5 5 C 4 1.365998( 4) 3 121.501( 44) 2 0.606( 83) 0 6 6 C 1 1.404963( 5) 2 121.420( 45) 3 0.012( 84) 0 7 7 C 6 1.533383( 6) 1 122.232( 46) 2 179.165( 85) 0 8 8 Si 7 1.960086( 7) 6 117.953( 47) 1 391.845( 86) 0 9 9 C 8 1.895547( 8) 7 116.155( 48) 6 322.841( 87) 0 10 10 C 8 1.884123( 9) 7 107.377( 49) 6 206.993( 88) 0 11 11 C 8 1.882287( 10) 7 110.582( 50) 6 83.819( 89) 0 12 12 Si 7 1.954982( 11) 6 114.020( 51) 1 165.000( 90) 0 13 13 C 12 1.881298( 12) 7 113.121( 52) 6 188.884( 91) 0 14 14 C 12 1.891961( 13) 7 109.312( 53) 6 72.753( 92) 0 15 15 C 12 1.888357( 14) 7 110.909( 54) 6 310.042( 93) 0 16 16 C 3 1.495496( 15) 2 119.684( 55) 1 178.713( 94) 0 17 17 H 1 1.061365( 16) 2 117.807( 56) 3 178.716( 95) 0 18 18 H 2 1.069545( 17) 1 121.771( 57) 6 180.150( 96) 0 19 19 H 4 1.068716( 18) 3 116.992( 58) 2 180.725( 97) 0 20 20 H 5 1.062574( 19) 4 117.282( 59) 3 180.653( 98) 0 21 21 H 7 1.098224( 20) 6 104.656( 60) 1 278.293( 99) 0 22 22 H 9 1.089022( 21) 8 106.192( 61) 7 193.017(100) 0 23 23 H 9 1.086327( 22) 8 114.097( 62) 7 76.251(101) 0 24 24 H 9 1.087943( 23) 8 113.998( 63) 7 309.644(102) 0 25 25 H 10 1.088336( 24) 8 108.487( 64) 7 165.349(103) 0 26 26 H 10 1.089043( 25) 8 111.515( 65) 7 47.971(104) 0 27 27 H 10 1.081432( 26) 8 114.745( 66) 7 285.020(105) 0 28 28 H 11 1.088290( 27) 8 109.378( 67) 7 179.831(106) 0 29 29 H 11 1.084567( 28) 8 113.930( 68) 7 59.893(107) 0 30 30 H 11 1.088731( 29) 8 111.264( 69) 7 297.915(108) 0 31 31 H 13 1.089334( 30) 12 106.974( 70) 7 182.164(109) 0 32 32 H 13 1.083633( 31) 12 114.845( 71) 7 63.630(110) 0 33 33 H 13 1.086135( 32) 12 112.399( 72) 7 299.206(111) 0 34 34 H 14 1.088769( 33) 12 109.040( 73) 7 176.905(112) 0 35 35 H 14 1.088808( 34) 12 110.193( 74) 7 59.955(113) 0 36 36 H 14 1.085482( 35) 12 116.239( 75) 7 297.859(114) 0 37 37 H 15 1.088715( 36) 12 108.487( 76) 7 189.475(115) 0 38 38 H 15 1.085366( 37) 12 114.674( 77) 7 70.230(116) 0 39 39 H 15 1.086384( 38) 12 112.084( 78) 7 307.392(117) 0 40 40 H 16 1.078850( 39) 3 108.934( 79) 2 46.228(118) 0 41 41 H 16 1.079573( 40) 3 109.055( 80) 2 285.380(119) 0 42 42 H 16 1.077642( 41) 3 108.800( 81) 2 165.483(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.363406 3 7 0 1.146139 0.000000 2.065964 4 6 0 2.314933 -0.014893 1.409707 5 6 0 2.367084 -0.017725 0.044708 6 6 0 1.198947 -0.000255 -0.732426 7 6 0 1.220730 -0.019150 -2.265537 8 14 0 -0.243575 0.871846 -3.216261 9 6 0 -1.962879 0.720624 -2.432538 10 6 0 -0.428458 0.022330 -4.887804 11 6 0 0.097053 2.716087 -3.376745 12 14 0 2.953250 0.446198 -3.042571 13 6 0 2.888361 0.675192 -4.908752 14 6 0 4.162030 -0.985174 -2.778867 15 6 0 3.621930 2.043989 -2.290358 16 6 0 1.098727 0.029179 3.560423 17 1 0 -0.938563 -0.021036 -0.495128 18 1 0 -0.909285 -0.002188 1.926542 19 1 0 3.204015 -0.026423 2.002626 20 1 0 3.329107 -0.040607 -0.405905 21 1 0 1.079199 -1.075004 -2.532444 22 1 0 -2.671680 1.055831 -3.188321 23 1 0 -2.113835 1.360226 -1.567536 24 1 0 -2.246151 -0.299120 -2.180546 25 1 0 -1.383504 0.315001 -5.319900 26 1 0 -0.447977 -1.061667 -4.784923 27 1 0 0.336761 0.272540 -5.609836 28 1 0 -0.725209 3.190166 -3.909202 29 1 0 1.007123 2.949863 -3.918415 30 1 0 0.161826 3.192134 -2.399750 31 1 0 3.904006 0.891062 -5.238167 32 1 0 2.265505 1.495539 -5.245417 33 1 0 2.573640 -0.226697 -5.425701 34 1 0 5.108171 -0.744439 -3.260824 35 1 0 3.785493 -1.888011 -3.256998 36 1 0 4.387294 -1.239348 -1.747886 37 1 0 4.494124 2.356221 -2.862274 38 1 0 3.939369 1.959620 -1.255885 39 1 0 2.900194 2.854180 -2.344364 40 1 0 0.373433 -0.692842 3.901820 41 1 0 0.828627 1.022695 3.885154 42 1 0 2.071730 -0.230687 3.943890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363406 0.000000 3 N 2.362592 1.344329 0.000000 4 C 2.710426 2.315444 1.340513 0.000000 5 C 2.367573 2.709680 2.361461 1.365998 0.000000 6 C 1.404963 2.414536 2.798888 2.415444 1.403135 7 C 2.573560 3.828809 4.332186 3.834673 2.579024 8 Si 3.341224 4.668275 5.531122 5.360209 4.270924 9 C 3.207715 4.333750 5.515597 5.796853 5.042865 10 C 4.906598 6.265916 7.129849 6.869223 5.669774 11 C 4.334623 5.464026 6.172583 5.940316 4.932860 12 Si 4.263568 5.322914 5.437083 4.521375 3.176492 13 C 5.735361 6.938191 7.220657 6.381846 5.028780 14 C 5.100506 5.954116 5.791248 4.679462 3.482867 15 C 4.747842 5.535906 5.411559 4.431446 3.358248 16 C 3.726213 2.456610 1.495496 2.471169 3.737804 17 H 1.061365 2.082185 3.302365 3.770102 3.349438 18 H 2.130345 1.069545 2.060148 3.265404 3.778378 19 H 3.778481 3.267264 2.059021 1.068716 2.129312 20 H 3.354007 3.770287 3.298050 2.079821 1.062574 21 H 2.955262 4.183055 4.722866 4.265140 3.068908 22 H 4.291624 5.382459 6.580123 6.866921 6.082281 23 H 2.962378 3.861209 5.067540 5.510799 4.957491 24 H 3.144749 4.206455 5.443340 5.811556 5.129608 25 H 5.505873 6.832268 7.813405 7.686018 6.554131 26 H 4.921718 6.255380 7.113578 6.863151 5.686802 27 H 5.626540 6.986687 7.723165 7.298614 6.015009 28 H 5.097543 6.205118 7.027212 6.914163 5.957033 29 H 5.006992 6.132995 6.673366 6.236107 5.134435 30 H 3.996837 4.937333 5.576844 5.425205 4.598014 31 H 6.593455 7.721141 7.858126 6.894935 5.576449 32 H 5.906230 7.144627 7.546251 6.824553 5.503245 33 H 6.009429 7.264089 7.629822 6.843580 5.478294 34 H 6.105781 6.930447 6.680310 5.490744 4.355250 35 H 5.338781 6.264398 6.234156 5.239203 4.051064 36 H 4.882564 5.519463 5.156211 3.970436 2.964288 37 H 5.825937 6.603431 6.406896 5.349848 4.313984 38 H 4.575586 5.120490 4.762029 3.693626 2.841393 39 H 4.696116 5.505000 5.538415 4.761004 3.773554 40 H 3.980413 2.657636 2.108904 3.231047 4.394058 41 H 4.102066 2.844598 2.110965 3.068148 4.265952 42 H 4.460891 3.317255 2.106311 2.554956 3.916147 6 7 8 9 10 6 C 0.000000 7 C 1.533383 0.000000 8 Si 3.001810 1.960086 0.000000 9 C 3.661583 3.272694 1.895547 0.000000 10 C 4.462749 3.098036 1.884123 2.978320 0.000000 11 C 3.947797 3.158949 1.882287 3.019390 3.133016 12 Si 2.934906 1.954982 3.229711 4.961429 3.875629 13 C 4.555442 3.201514 3.565421 5.446855 3.380527 14 C 3.733343 3.138145 4.800957 6.367433 5.151239 15 C 3.532270 3.165899 4.144073 5.741219 5.219145 16 C 4.294119 5.827438 6.959547 6.765140 8.585155 17 H 2.150742 2.792293 2.947000 2.313621 4.422408 18 H 3.393340 4.702211 5.258852 4.542478 6.831333 19 H 3.391385 4.706452 6.318982 6.850223 7.789433 20 H 2.155419 2.811396 4.636241 5.717678 5.848990 21 H 2.099878 1.098224 2.451032 3.533907 3.004146 22 H 4.704092 4.142218 2.435226 1.089022 2.998067 23 H 3.677341 3.675488 2.540607 1.086327 3.956595 24 H 3.749009 3.479206 2.540507 1.087943 3.276672 25 H 5.273837 4.027756 2.456586 2.972719 1.088336 26 H 4.501298 3.196675 2.498190 3.317410 1.089043 27 H 4.960536 3.471429 2.534790 3.947701 1.081432 28 H 4.896230 4.097319 2.467133 3.132251 3.328800 29 H 4.346323 3.404802 2.524960 3.999781 3.401626 30 H 3.747924 3.384027 2.492945 3.259418 4.072654 31 H 5.330431 4.106700 4.614206 6.505455 4.432573 32 H 4.872580 3.502217 3.286632 5.137316 3.091225 33 H 4.895701 3.443845 3.745013 5.516923 3.060056 34 H 4.714726 4.077846 5.590665 7.268577 5.821448 35 H 4.077660 3.324702 4.883837 6.366200 4.905744 36 H 3.568202 3.432779 5.297000 6.680938 5.885778 37 H 4.576836 4.088226 4.977395 6.674784 5.812197 38 H 3.409550 3.510830 4.745876 6.144604 6.001820 39 H 3.693289 3.329090 3.817477 5.311244 5.056520 40 H 4.757876 6.261635 7.314098 6.897851 8.855055 41 H 4.744007 6.250615 7.183485 6.913537 8.918844 42 H 4.762644 6.271040 7.605523 7.605387 9.182254 11 12 13 14 15 11 C 0.000000 12 Si 3.663595 0.000000 13 C 3.782024 1.881298 0.000000 14 C 5.529994 1.891961 2.985877 0.000000 15 C 3.749228 1.888357 3.044292 3.115474 0.000000 16 C 7.506472 6.871149 8.680268 7.113321 6.682637 17 H 4.107074 4.674824 5.883040 5.671074 5.318390 18 H 6.043723 6.309700 7.848708 6.987516 6.519279 19 H 6.790597 5.073486 6.954067 4.969876 4.784450 20 H 5.183766 2.707445 4.580640 2.686433 2.825323 21 H 4.006223 2.467053 3.461661 3.093968 4.031401 22 H 3.233857 5.659746 5.832566 7.143734 6.433686 23 H 3.162218 5.355980 6.054335 6.808429 5.821426 24 H 4.001620 5.322815 5.895389 6.472515 6.319540 25 H 3.425363 4.900089 4.306694 6.237007 6.100975 26 H 4.068347 4.108259 3.763398 5.028148 5.694918 27 H 3.318897 3.669745 2.676624 4.922288 4.994928 28 H 1.088290 4.670275 4.514652 6.526579 4.778283 29 H 1.084567 3.289811 3.113512 5.170738 3.210669 30 H 1.088731 3.968051 4.479295 5.796143 3.647263 31 H 4.613947 2.433615 1.089334 3.104028 3.177795 32 H 3.111890 2.535082 1.083633 3.979273 3.297432 33 H 4.357945 2.505235 1.086135 3.178679 4.010649 34 H 6.090975 2.471626 3.107825 1.088769 3.305456 35 H 5.900564 2.487397 3.178545 1.088808 4.052378 36 H 6.058450 2.563934 3.987899 1.085482 3.414727 37 H 4.441668 2.460688 3.097161 3.358894 1.088715 38 H 4.453502 2.540694 4.012208 3.322781 1.085366 39 H 2.990398 2.507725 3.365147 4.064686 1.086384 40 H 8.042058 7.495161 9.264047 7.685734 7.509064 41 H 7.492526 7.269095 9.038587 7.717013 6.854380 42 H 8.134772 7.074312 8.936262 7.080542 6.814919 16 17 18 19 20 16 C 0.000000 17 H 4.538785 0.000000 18 H 2.588950 2.421921 0.000000 19 H 2.619554 4.837330 4.114076 0.000000 20 H 4.550958 4.268648 4.837950 2.411818 0.000000 21 H 6.192142 3.054974 4.998756 5.116759 3.264082 22 H 7.798431 3.378849 5.512464 7.914606 6.704734 23 H 6.195821 2.106943 3.938997 6.553501 5.739106 24 H 6.652422 2.151221 4.329382 6.875871 5.856594 25 H 9.225144 4.856883 7.268866 8.647617 6.817808 26 H 8.557280 4.441388 6.810218 7.776863 5.872370 27 H 9.205078 5.279477 7.643632 8.140031 6.011082 28 H 8.313475 4.691827 6.654391 7.793263 6.256873 29 H 8.029434 4.932629 6.822812 6.981643 5.164519 30 H 6.812175 3.893957 5.483410 6.244593 4.945474 31 H 9.275107 6.839504 8.677484 7.332178 4.954722 32 H 9.003022 5.927166 7.984954 7.465340 5.187666 33 H 9.109953 6.057096 8.138590 7.457715 5.079735 34 H 7.950064 6.688450 7.979315 5.643160 3.436714 35 H 7.574401 5.781888 7.243367 5.609570 3.427816 36 H 6.371967 5.605215 6.563972 4.115540 2.087499 37 H 7.628557 6.385047 7.595505 5.568539 3.624335 38 H 5.915460 5.319395 6.122580 3.886258 2.257386 39 H 6.789140 5.140291 6.396219 5.223648 3.510183 40 H 1.078850 4.637436 2.454403 3.473219 5.264781 41 H 1.079573 4.837272 2.811918 3.207340 5.078996 42 H 1.077642 5.367560 3.606710 2.256613 4.531870 21 22 23 24 25 21 H 0.000000 22 H 4.363453 0.000000 23 H 4.129995 1.740917 0.000000 24 H 3.432751 1.741429 1.773899 0.000000 25 H 3.970759 2.598433 3.963094 3.313132 0.000000 26 H 2.721416 3.460894 4.358008 3.255409 1.748321 27 H 3.440557 3.940558 4.850636 4.331081 1.745044 28 H 4.831462 2.977215 3.280299 4.180506 3.269556 29 H 4.257425 4.201664 4.218289 4.915269 3.823840 30 H 4.366651 3.635160 3.037614 4.246793 4.381006 31 H 4.377886 6.889750 7.064564 6.970654 5.319426 32 H 3.921127 5.366636 5.720467 5.741888 3.835947 33 H 3.365102 5.845008 6.275044 5.810908 3.995450 34 H 4.107605 7.985756 7.710655 7.446567 6.892318 35 H 2.917189 7.096901 6.943155 6.329618 5.985596 36 H 3.403826 7.561204 7.003926 6.713703 6.962571 37 H 4.852196 7.290134 6.806870 7.276462 6.689769 38 H 4.361091 6.946733 6.090786 6.649628 6.895938 39 H 4.334730 5.915412 5.289220 6.037798 5.800975 40 H 6.484127 7.912059 6.349445 6.634186 9.441541 41 H 6.756381 7.892230 6.205146 6.927782 9.493543 42 H 6.606125 8.661610 7.101111 7.493831 9.902233 26 27 28 29 30 26 H 0.000000 27 H 1.753968 0.000000 28 H 4.349923 3.540124 0.000000 29 H 4.354369 3.237028 1.748943 0.000000 30 H 4.914848 4.342728 1.750794 1.754869 0.000000 31 H 4.791486 3.639499 5.336821 3.791087 5.230245 32 H 3.756906 2.312700 3.688035 2.336562 3.924503 33 H 3.199678 2.299298 4.985692 3.849211 5.163490 34 H 5.770120 5.414652 7.066104 5.558677 6.379999 35 H 4.575988 4.700807 6.823466 5.617993 6.298708 36 H 5.712706 5.797179 7.101378 5.803986 6.157722 37 H 6.308954 5.401342 5.388223 3.691480 4.436382 38 H 6.389921 5.897620 5.505689 4.082611 4.134894 39 H 5.700915 4.888698 3.962972 2.463841 2.759699 40 H 8.733284 9.560592 8.791862 8.650257 7.405917 41 H 9.008025 9.537269 8.237980 8.039996 6.682148 42 H 9.123137 9.723016 9.010891 8.547815 7.456890 31 32 33 34 35 31 H 0.000000 32 H 1.746462 0.000000 33 H 1.747693 1.758848 0.000000 34 H 2.834565 4.127573 3.373217 0.000000 35 H 3.415014 4.208632 2.988615 1.748499 0.000000 36 H 4.117557 4.920805 4.223875 1.747449 1.749385 37 H 2.853033 3.374446 4.114715 3.185905 4.321050 38 H 4.123304 4.351271 4.902302 3.563399 4.339631 39 H 3.638072 3.265708 4.369563 4.320315 4.909688 40 H 9.925375 9.593795 9.594834 8.586260 8.019929 41 H 9.628617 9.255027 9.555002 8.514825 8.259879 42 H 9.430044 9.352047 9.383025 7.835293 7.585282 36 37 38 39 40 36 H 0.000000 37 H 3.765819 0.000000 38 H 3.267431 1.745146 0.000000 39 H 4.395933 1.748373 1.750688 0.000000 40 H 6.951901 8.487040 6.808331 7.614506 0.000000 41 H 7.036482 7.793712 6.081515 6.815616 1.774978 42 H 6.227001 7.673588 5.943330 7.053006 1.760559 41 42 41 H 0.000000 42 H 1.766273 0.000000 Interatomic angles: C1-C2-N3=121.5074 C2-N3-C4=119.1772 N3-C4-C5=121.5007 C2-C1-C6=121.4204 C1-C6-C7=122.2318 C6-C7-Si8=117.9526 C7-Si8-C9=116.1546 C7-Si8-C10=107.3775 C9-Si8-C10=103.9947 C7-Si8-C11=110.5818 C9-Si8-C11=106.1143 C10-Si8-C11=112.5745 C6-C7-Si12=114.0196 Si8-C7-Si12=111.1655 C7-Si12-C13=113.1211 C7-Si12-C14=109.3123 C13-Si12-C14=104.6188 C7-Si12-C15=110.9094 C13-Si12-C15=107.7199 C14-Si12-C15=111.0008 C2-N3-C16=119.6841 C4-N3-C16=121.1363 C2-C1-H17=117.8074 C6-C1-H17=120.7593 C1-C2-H18=121.7706 N3-C2-H18=116.7219 N3-C4-H19=116.9919 C5-C4-H19=121.5073 C4-C5-H20=117.2824 C6-C7-H21=104.6556 Si8-C7-H21=102.8779 Si12-C7-H21=104.2681 Si8-C9-H22=106.1916 Si8-C9-H23=114.0973 H22-C9-H23=106.3161 Si8-C9-H24=113.9981 H22-C9-H24=106.2476 H23-C9-H24=109.3448 Si8-C10-H25=108.487 Si8-C10-H26=111.5147 H25-C10-H26=106.825 Si8-C10-H27=114.7448 H25-C10-H27=107.076 H26-C10-H27=107.8215 Si8-C11-H28=109.378 Si8-C11-H29=113.9301 H28-C11-H29=107.202 Si8-C11-H30=111.2641 H28-C11-H30=107.0691 H29-C11-H30=107.6985 Si12-C13-H31=106.9737 Si12-C13-H32=114.8445 H31-C13-H32=106.9738 Si12-C13-H33=112.3987 H31-C13-H33=106.9049 H32-C13-H33=108.3122 Si12-C14-H34=109.04 Si12-C14-H35=110.1927 H34-C14-H35=106.8267 Si12-C14-H36=116.2395 H34-C14-H36=106.9701 H35-C14-H36=107.1388 Si12-C15-H37=108.487 Si12-C15-H38=114.6742 H37-C15-H38=106.7783 Si12-C15-H39=112.0839 H37-C15-H39=106.9915 H38-C15-H39=107.4368 N3-C16-H40=108.9342 N3-C16-H41=109.055 H40-C16-H41=110.6413 N3-C16-H42=108.7999 H40-C16-H42=109.452 H41-C16-H42=109.9246 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.725186 1.208704 -0.385031 2 6 0 -3.076704 1.188560 -0.206509 3 7 0 -3.739732 0.039300 0.009861 4 6 0 -3.057048 -1.114055 0.036093 5 6 0 -1.702795 -1.146024 -0.139768 6 6 0 -0.964237 0.028143 -0.351075 7 6 0 0.553713 0.027043 -0.568074 8 14 0 1.567968 1.595369 0.026552 9 6 0 0.721539 3.275362 -0.206427 10 6 0 3.110381 1.709150 -1.049522 11 6 0 1.973975 1.464700 1.859879 12 14 0 1.434264 -1.631189 -0.023234 13 6 0 3.311709 -1.513632 -0.048971 14 6 0 1.024150 -2.995650 -1.268051 15 6 0 0.913423 -2.128770 1.722340 16 6 0 -5.218792 0.067582 0.229151 17 1 0 -1.264432 2.146295 -0.572445 18 1 0 -3.661712 2.083524 -0.233606 19 1 0 -3.620367 -2.007551 0.198850 20 1 0 -1.231015 -2.097846 -0.116920 21 1 0 0.678484 0.054010 -1.658854 22 1 0 1.493150 4.028178 -0.051983 23 1 0 -0.058129 3.483827 0.520737 24 1 0 0.332445 3.439527 -1.209062 25 1 0 3.548484 2.697132 -0.921333 26 1 0 2.868529 1.606279 -2.106376 27 1 0 3.880572 0.987316 -0.814456 28 1 0 2.538747 2.342428 2.168102 29 1 0 2.567488 0.594436 2.118086 30 1 0 1.068562 1.438929 2.463947 31 1 0 3.695592 -2.493932 0.230839 32 1 0 3.732705 -0.798368 0.647751 33 1 0 3.699080 -1.293727 -1.039565 34 1 0 1.560414 -3.901863 -0.991253 35 1 0 1.371118 -2.715001 -2.261203 36 1 0 -0.023939 -3.263032 -1.359082 37 1 0 1.545896 -2.952211 2.049790 38 1 0 -0.113620 -2.468880 1.809101 39 1 0 1.050038 -1.320560 2.435336 40 1 0 -5.671135 0.702813 -0.516360 41 1 0 -5.420892 0.441842 1.221403 42 1 0 -5.603953 -0.933870 0.128872 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5633211 0.3009500 0.2259558 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1418.6305464812 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65614025 A.U. after 11 cycles Convg = 0.2659D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000266225 -0.003416489 -0.000375690 2 6 0.000124391 0.000138815 0.000137210 3 7 -0.001022008 -0.000354515 -0.000008341 4 6 0.000200555 -0.000010506 -0.000107390 5 6 0.000010446 0.000045832 0.000077361 6 6 0.000067930 0.003991818 0.000215876 7 6 -0.000671722 0.001484069 -0.000178515 8 14 0.000108289 -0.000201514 -0.000247046 9 6 0.000116512 0.000090288 0.000209277 10 6 -0.000220080 -0.000053746 0.000009750 11 6 0.000034159 0.000035550 0.000091296 12 14 0.000586964 -0.001634142 0.000183655 13 6 0.000062661 -0.000189875 -0.000052284 14 6 0.000022628 0.000120417 0.000068045 15 6 0.000058100 -0.000138256 0.000065008 16 6 0.000621457 0.000205689 0.000022055 17 1 -0.000141590 0.000197526 -0.000106671 18 1 0.000050165 0.000007923 -0.000130855 19 1 0.000048269 -0.000038504 0.000085221 20 1 0.000077644 0.000001137 -0.000062662 21 1 -0.000261369 -0.000105670 0.000104055 22 1 0.000034930 0.000119463 0.000089134 23 1 -0.000110048 -0.000196512 0.000086909 24 1 -0.000031352 -0.000012963 -0.000072655 25 1 0.000062056 -0.000009752 -0.000043528 26 1 -0.000042874 0.000048777 0.000011600 27 1 0.000139918 -0.000077133 0.000014359 28 1 -0.000012697 0.000003248 0.000074907 29 1 -0.000033113 -0.000003566 -0.000041172 30 1 -0.000007310 -0.000014347 -0.000008718 31 1 0.000002211 -0.000062805 -0.000007272 32 1 0.000017618 -0.000000897 -0.000014173 33 1 0.000057502 0.000127031 0.000007422 34 1 -0.000008904 0.000016468 0.000011504 35 1 -0.000069996 -0.000008815 -0.000020466 36 1 0.000011458 -0.000066543 -0.000013436 37 1 -0.000038649 -0.000000551 -0.000085704 38 1 -0.000057495 0.000072029 0.000059652 39 1 -0.000025180 -0.000048457 -0.000054421 40 1 0.000021679 0.000135550 -0.000023357 41 1 -0.000183185 -0.000110551 -0.000047108 42 1 0.000133804 -0.000085522 0.000077163 ------------------------------------------------------------------- Cartesian Forces: Max 0.003991818 RMS 0.000535576 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000019( 1) 3 N 2 -0.000071( 2) 1 -0.000659( 42) 4 C 3 0.000297( 3) 2 0.000670( 43) 1 0.000114( 82) 0 5 C 4 -0.000011( 4) 3 0.000179( 44) 2 0.000106( 83) 0 6 C 1 -0.000419( 5) 2 -0.000646( 45) 3 -0.000755( 84) 0 7 C 6 -0.000242( 6) 1 -0.000235( 46) 2 -0.000683( 85) 0 8 Si 7 -0.000237( 7) 6 -0.001394( 47) 1 -0.000401( 86) 0 9 C 8 0.000120( 8) 7 -0.000838( 48) 6 -0.000103( 87) 0 10 C 8 0.000054( 9) 7 -0.000250( 49) 6 0.000427( 88) 0 11 C 8 0.000007( 10) 7 -0.000112( 50) 6 -0.000337( 89) 0 12 Si 7 0.000058( 11) 6 -0.001125( 51) 1 0.006513( 90) 0 13 C 12 0.000046( 12) 7 0.000486( 52) 6 -0.000447( 91) 0 14 C 12 -0.000069( 13) 7 -0.000089( 53) 6 0.000044( 92) 0 15 C 12 -0.000126( 14) 7 -0.000124( 54) 6 -0.000260( 93) 0 16 C 3 0.000013( 15) 2 0.001472( 55) 1 -0.000337( 94) 0 17 H 1 0.000171( 16) 2 0.000061( 56) 3 0.000356( 95) 0 18 H 2 -0.000112( 17) 1 -0.000171( 57) 6 -0.000013( 96) 0 19 H 4 0.000088( 18) 3 -0.000089( 58) 2 0.000068( 97) 0 20 H 5 0.000097( 19) 4 0.000048( 59) 3 -0.000005( 98) 0 21 H 7 0.000110( 20) 6 -0.000288( 60) 1 0.000487( 99) 0 22 H 9 -0.000048( 21) 8 0.000019( 61) 7 -0.000287( 100) 0 23 H 9 -0.000031( 22) 8 0.000369( 62) 7 -0.000296( 101) 0 24 H 9 0.000003( 23) 8 -0.000004( 63) 7 -0.000150( 102) 0 25 H 10 -0.000040( 24) 8 0.000107( 64) 7 0.000076( 103) 0 26 H 10 -0.000047( 25) 8 -0.000024( 65) 7 0.000086( 104) 0 27 H 10 0.000072( 26) 8 -0.000049( 66) 7 0.000263( 105) 0 28 H 11 -0.000026( 27) 8 0.000007( 67) 7 0.000139( 106) 0 29 H 11 -0.000008( 28) 8 -0.000006( 68) 7 0.000098( 107) 0 30 H 11 -0.000015( 29) 8 -0.000021( 69) 7 -0.000009( 108) 0 31 H 13 -0.000008( 30) 12 0.000004( 70) 7 0.000123( 109) 0 32 H 13 -0.000006( 31) 12 0.000036( 71) 7 0.000023( 110) 0 33 H 13 -0.000126( 32) 12 0.000120( 72) 7 -0.000032( 111) 0 34 H 14 -0.000009( 33) 12 -0.000029( 73) 7 0.000027( 112) 0 35 H 14 0.000041( 34) 12 -0.000120( 74) 7 -0.000035( 113) 0 36 H 14 0.000005( 35) 12 0.000122( 75) 7 0.000063( 114) 0 37 H 15 0.000014( 36) 12 -0.000114( 76) 7 0.000145( 115) 0 38 H 15 0.000034( 37) 12 0.000113( 77) 7 -0.000165( 116) 0 39 H 15 -0.000017( 38) 12 -0.000145( 78) 7 -0.000050( 117) 0 40 H 16 -0.000113( 39) 3 0.000033( 79) 2 -0.000155( 118) 0 41 H 16 -0.000070( 40) 3 -0.000044( 80) 2 0.000398( 119) 0 42 H 16 0.000169( 41) 3 0.000036( 81) 2 -0.000093( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.006513142 RMS 0.000670966 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 29 out of a maximum of 130 on scan point 7 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 24 25 26 28 29 Eigenvalues --- -0.00077 0.00086 0.00234 0.00327 0.00417 Eigenvalues --- 0.00586 0.00766 0.02089 0.03577 0.03963 Eigenvalues --- 0.04205 0.06771 0.07561 0.07654 0.07771 Eigenvalues --- 0.07854 0.07992 0.08082 0.08111 0.08261 Eigenvalues --- 0.08429 0.08624 0.08722 0.09177 0.09531 Eigenvalues --- 0.09697 0.10714 0.12936 0.13300 0.15750 Eigenvalues --- 0.16792 0.17567 0.17813 0.18323 0.18494 Eigenvalues --- 0.18673 0.19306 0.19602 0.19866 0.20113 Eigenvalues --- 0.20482 0.20596 0.21263 0.21779 0.22211 Eigenvalues --- 0.23053 0.24294 0.26019 0.26813 0.28277 Eigenvalues --- 0.29929 0.30112 0.30201 0.30616 0.31109 Eigenvalues --- 0.31422 0.31467 0.31728 0.32273 0.32448 Eigenvalues --- 0.32581 0.32815 0.33127 0.33571 0.33720 Eigenvalues --- 0.33768 0.34104 0.34235 0.34440 0.35111 Eigenvalues --- 0.35134 0.35616 0.36232 0.36405 0.37611 Eigenvalues --- 0.37673 0.38325 0.38333 0.38354 0.38404 Eigenvalues --- 0.38437 0.38495 0.38519 0.38540 0.38576 Eigenvalues --- 0.38617 0.38755 0.38952 0.39174 0.39289 Eigenvalues --- 0.39414 0.39515 0.39794 0.39964 0.40447 Eigenvalues --- 0.40720 0.41017 0.41184 0.41253 0.41318 Eigenvalues --- 0.41621 0.43882 0.44668 0.45837 0.47270 Eigenvalues --- 0.48375 0.49078 0.49692 0.51845 0.56233 Eigenvalues --- 0.57990 0.60163 0.61839 0.75958 0.83876 Eigenvalues --- 0.92856 2.11751 3.46843 24.160071000.00000 RFO step: Lambda=-8.96932518D-04. Quartic linear search produced a step of 0.56714. Maximum step size ( 0.100) exceeded in Quadratic search. -- Step size scaled by 0.040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57646 0.00002 0.00007 0.00021 0.00028 2.57675 r2 2.54041 -0.00007 -0.00011 -0.00025 -0.00037 2.54005 r3 2.53320 0.00030 0.00008 0.00035 0.00043 2.53363 r4 2.58136 -0.00001 -0.00010 -0.00018 -0.00028 2.58108 r5 2.65499 -0.00042 -0.00004 -0.00037 -0.00041 2.65458 r6 2.89767 -0.00024 0.00009 0.00000 0.00009 2.89776 r7 3.70403 -0.00024 0.00027 0.00009 0.00036 3.70438 r8 3.58206 0.00012 0.00005 -0.00024 -0.00019 3.58187 r9 3.56048 0.00005 -0.00050 -0.00051 -0.00101 3.55947 r10 3.55701 0.00001 0.00000 0.00000 0.00001 3.55701 r11 3.69438 0.00006 0.00013 0.00040 0.00053 3.69491 r12 3.55514 0.00005 0.00005 0.00033 0.00038 3.55551 r13 3.57529 -0.00007 0.00015 -0.00002 0.00013 3.57542 r14 3.56848 -0.00013 -0.00030 -0.00022 -0.00052 3.56796 r15 2.82608 0.00001 -0.00003 -0.00001 -0.00003 2.82604 r16 2.00569 0.00017 -0.00009 0.00011 0.00002 2.00571 r17 2.02115 -0.00011 -0.00003 -0.00006 -0.00009 2.02106 r18 2.01958 0.00009 0.00003 0.00005 0.00008 2.01966 r19 2.00797 0.00010 -0.00005 0.00005 -0.00001 2.00797 r20 2.07534 0.00011 0.00005 -0.00009 -0.00004 2.07530 r21 2.05795 -0.00005 -0.00003 0.00015 0.00011 2.05806 r22 2.05286 -0.00003 0.00009 -0.00022 -0.00014 2.05273 r23 2.05592 0.00000 -0.00004 0.00004 0.00000 2.05592 r24 2.05666 -0.00004 0.00011 0.00011 0.00022 2.05688 r25 2.05799 -0.00005 0.00008 0.00013 0.00022 2.05821 r26 2.04361 0.00007 -0.00020 -0.00025 -0.00045 2.04316 r27 2.05657 -0.00003 0.00001 -0.00001 -0.00001 2.05656 r28 2.04953 -0.00001 -0.00002 -0.00017 -0.00019 2.04934 r29 2.05740 -0.00001 -0.00001 0.00000 -0.00001 2.05739 r30 2.05854 -0.00001 -0.00002 0.00000 -0.00003 2.05852 r31 2.04777 -0.00001 0.00000 -0.00023 -0.00024 2.04753 r32 2.05250 -0.00013 0.00005 0.00014 0.00019 2.05269 r33 2.05747 -0.00001 0.00001 -0.00001 0.00000 2.05747 r34 2.05755 0.00004 0.00000 0.00001 0.00001 2.05756 r35 2.05126 0.00001 -0.00008 0.00001 -0.00006 2.05120 r36 2.05737 0.00001 0.00001 0.00005 0.00007 2.05744 r37 2.05105 0.00003 0.00001 -0.00010 -0.00010 2.05095 r38 2.05297 -0.00002 -0.00005 0.00002 -0.00003 2.05294 r39 2.03873 -0.00011 -0.00008 -0.00018 -0.00026 2.03847 r40 2.04010 -0.00007 0.00005 0.00009 0.00015 2.04024 r41 2.03645 0.00017 0.00005 0.00009 0.00014 2.03659 a1 2.12070 -0.00066 0.00003 -0.00001 0.00001 2.12072 a2 2.08004 0.00067 -0.00003 0.00002 -0.00002 2.08002 a3 2.12059 0.00018 0.00001 -0.00003 -0.00002 2.12057 a4 2.11919 -0.00065 0.00007 -0.00007 0.00001 2.11919 a5 2.13335 -0.00023 0.00022 -0.00014 0.00008 2.13343 a6 2.05866 -0.00139 0.00087 -0.00159 -0.00072 2.05795 a7 2.02728 -0.00084 0.00062 0.00032 0.00094 2.02822 a8 1.87409 -0.00025 0.00038 -0.00092 -0.00054 1.87355 a9 1.93002 -0.00011 0.00018 0.00096 0.00114 1.93115 a10 1.99002 -0.00112 0.00038 -0.00065 -0.00027 1.98975 a11 1.97434 0.00049 -0.00045 0.00108 0.00064 1.97497 a12 1.90786 -0.00009 0.00082 0.00034 0.00116 1.90902 a13 1.93573 -0.00012 -0.00004 -0.00001 -0.00005 1.93569 a14 2.08888 0.00147 0.00044 0.00099 0.00144 2.09032 a15 2.05613 0.00006 -0.00010 0.00003 -0.00006 2.05606 a16 2.12530 -0.00017 -0.00007 -0.00023 -0.00030 2.12500 a17 2.04189 -0.00009 -0.00006 -0.00017 -0.00023 2.04166 a18 2.04696 0.00005 -0.00001 0.00021 0.00019 2.04716 a19 1.82658 -0.00029 -0.00013 0.00015 0.00003 1.82661 a20 1.85339 0.00002 0.00024 -0.00128 -0.00104 1.85236 a21 1.99137 0.00037 -0.00081 0.00225 0.00144 1.99281 a22 1.98964 0.00000 0.00040 -0.00077 -0.00037 1.98927 a23 1.89345 0.00011 -0.00068 0.00015 -0.00053 1.89292 a24 1.94630 -0.00002 -0.00102 -0.00296 -0.00398 1.94232 a25 2.00267 -0.00005 0.00149 0.00267 0.00416 2.00684 a26 1.90901 0.00001 -0.00022 -0.00013 -0.00035 1.90866 a27 1.98846 -0.00001 0.00000 0.00099 0.00099 1.98945 a28 1.94193 -0.00002 0.00021 -0.00079 -0.00058 1.94134 a29 1.86704 0.00000 0.00011 -0.00028 -0.00016 1.86688 a30 2.00442 0.00004 0.00020 0.00148 0.00168 2.00609 a31 1.96173 0.00012 -0.00036 -0.00101 -0.00136 1.96036 a32 1.90311 -0.00003 -0.00084 -0.00054 -0.00138 1.90172 a33 1.92322 -0.00012 0.00049 0.00023 0.00072 1.92395 a34 2.02876 0.00012 0.00055 0.00034 0.00089 2.02965 a35 1.89346 -0.00011 0.00031 -0.00046 -0.00015 1.89330 a36 2.00144 0.00011 -0.00003 0.00126 0.00123 2.00267 a37 1.95623 -0.00014 -0.00034 -0.00083 -0.00117 1.95506 a38 1.90126 0.00003 -0.00013 -0.00024 -0.00037 1.90089 a39 1.90337 -0.00004 0.00005 0.00012 0.00017 1.90354 a40 1.89892 0.00004 0.00007 0.00013 0.00020 1.89912 d1 -0.01272 0.00011 -0.00017 0.00045 0.00028 -0.01245 d2 0.01058 0.00011 -0.00012 0.00024 0.00012 0.01070 d3 0.00021 -0.00076 0.00021 -0.00084 -0.00062 -0.00041 d4 3.12703 -0.00068 0.00011 -0.00159 -0.00148 3.12555 d6 5.63464 -0.00010 0.00292 0.00392 0.00684 5.64148 d7 3.61271 0.00043 0.00317 0.00695 0.01011 3.62282 d8 1.46291 -0.00034 0.00310 0.00466 0.00776 1.47067 d10 3.29665 -0.00045 -0.00223 -0.00175 -0.00398 3.29266 d11 1.26978 0.00004 -0.00153 -0.00190 -0.00343 1.26635 d12 5.41125 -0.00026 -0.00184 -0.00190 -0.00373 5.40752 d13 3.11913 -0.00034 -0.00197 -0.00260 -0.00456 3.11457 d14 3.11918 0.00036 -0.00032 0.00045 0.00012 3.11931 d15 3.14421 -0.00001 0.00020 -0.00048 -0.00028 3.14393 d16 3.15425 0.00007 0.00001 0.00036 0.00037 3.15462 d17 3.15300 -0.00001 0.00038 0.00037 0.00075 3.15374 d18 4.85714 0.00049 -0.00116 0.00239 0.00123 4.85837 d19 3.36877 -0.00029 0.00300 -0.01186 -0.00887 3.35991 d20 1.33083 -0.00030 0.00325 -0.01259 -0.00934 1.32149 d21 5.40430 -0.00015 0.00338 -0.01359 -0.01021 5.39409 d22 2.88588 0.00008 0.01951 0.02973 0.04924 2.93513 d23 0.83725 0.00009 0.02064 0.03165 0.05229 0.88954 d24 4.97453 0.00026 0.01998 0.03183 0.05181 5.02634 d25 3.13865 0.00014 0.00029 0.00246 0.00275 3.14140 d26 1.04533 0.00010 0.00054 0.00182 0.00236 1.04769 d27 5.19960 -0.00001 0.00037 0.00172 0.00210 5.20169 d28 3.17937 0.00012 -0.00048 -0.01315 -0.01363 3.16573 d29 1.11056 0.00002 -0.00070 -0.01395 -0.01465 1.09590 d30 5.22213 -0.00003 -0.00070 -0.01426 -0.01496 5.20717 d31 3.08757 0.00003 -0.00898 -0.00931 -0.01830 3.06927 d32 1.04641 -0.00004 -0.00865 -0.00928 -0.01794 1.02847 d33 5.19861 0.00006 -0.00975 -0.01000 -0.01975 5.17886 d34 3.30697 0.00015 -0.01175 -0.01977 -0.03152 3.27545 d35 1.22574 -0.00017 -0.01223 -0.02063 -0.03286 1.19288 d36 5.36500 -0.00005 -0.01167 -0.02076 -0.03243 5.33256 d37 0.80684 -0.00015 -0.02055 -0.03843 -0.05898 0.74786 d38 4.98081 0.00040 -0.02033 -0.03783 -0.05816 4.92266 d39 2.88822 -0.00009 -0.02098 -0.03920 -0.06018 2.82804 d5 6.83898 -0.00040 -0.00087 0.00101 0.00014 6.83912 d9 2.87979 0.00651 0.00000 0.00000 0.00000 2.87979 Item Value Threshold Converged? Maximum Force 0.001472 0.002500 YES RMS Force 0.000312 0.001667 YES Maximum Displacement 0.060177 0.010000 NO RMS Displacement 0.014067 0.006667 NO Predicted change in Energy=-3.891311D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.363555( 1) 3 3 N 2 1.344135( 2) 1 121.508( 42) 4 4 C 3 1.340741( 3) 2 119.176( 43) 1 -0.713( 82) 0 5 5 C 4 1.365849( 4) 3 121.500( 44) 2 0.613( 83) 0 6 6 C 1 1.404746( 5) 2 121.421( 45) 3 -0.024( 84) 0 7 7 C 6 1.533429( 6) 1 122.236( 46) 2 179.081( 85) 0 8 8 Si 7 1.960276( 7) 6 117.912( 47) 1 391.853( 86) 0 9 9 C 8 1.895443( 8) 7 116.208( 48) 6 323.233( 87) 0 10 10 C 8 1.883589( 9) 7 107.347( 49) 6 207.572( 88) 0 11 11 C 8 1.882290( 10) 7 110.647( 50) 6 84.263( 89) 0 12 12 Si 7 1.955260( 11) 6 114.004( 51) 1 165.000( 90) 0 13 13 C 12 1.881497( 12) 7 113.158( 52) 6 188.656( 91) 0 14 14 C 12 1.892028( 13) 7 109.379( 53) 6 72.556( 92) 0 15 15 C 12 1.888081( 14) 7 110.907( 54) 6 309.828( 93) 0 16 16 C 3 1.495477( 15) 2 119.767( 55) 1 178.452( 94) 0 17 17 H 1 1.061374( 16) 2 117.804( 56) 3 178.723( 95) 0 18 18 H 2 1.069499( 17) 1 121.754( 57) 6 180.134( 96) 0 19 19 H 4 1.068760( 18) 3 116.979( 58) 2 180.746( 97) 0 20 20 H 5 1.062571( 19) 4 117.293( 59) 3 180.696( 98) 0 21 21 H 7 1.098204( 20) 6 104.657( 60) 1 278.364( 99) 0 22 22 H 9 1.089081( 21) 8 106.132( 61) 7 192.509(100) 0 23 23 H 9 1.086256( 22) 8 114.180( 62) 7 75.716(101) 0 24 24 H 9 1.087944( 23) 8 113.977( 63) 7 309.059(102) 0 25 25 H 10 1.088454( 24) 8 108.456( 64) 7 168.170(103) 0 26 26 H 10 1.089158( 25) 8 111.287( 65) 7 50.967(104) 0 27 27 H 10 1.081193( 26) 8 114.983( 66) 7 287.988(105) 0 28 28 H 11 1.088287( 27) 8 109.358( 67) 7 179.989(106) 0 29 29 H 11 1.084467( 28) 8 113.987( 68) 7 60.028(107) 0 30 30 H 11 1.088726( 29) 8 111.231( 69) 7 298.035(108) 0 31 31 H 13 1.089320( 30) 12 106.964( 70) 7 181.383(109) 0 32 32 H 13 1.083508( 31) 12 114.941( 71) 7 62.791(110) 0 33 33 H 13 1.086238( 32) 12 112.320( 72) 7 298.349(111) 0 34 34 H 14 1.088768( 33) 12 108.961( 73) 7 175.856(112) 0 35 35 H 14 1.088814( 34) 12 110.234( 74) 7 58.927(113) 0 36 36 H 14 1.085449( 35) 12 116.290( 75) 7 296.727(114) 0 37 37 H 15 1.088750( 36) 12 108.478( 76) 7 187.669(115) 0 38 38 H 15 1.085314( 37) 12 114.744( 77) 7 68.347(116) 0 39 39 H 15 1.086369( 38) 12 112.017( 78) 7 305.533(117) 0 40 40 H 16 1.078711( 39) 3 108.913( 79) 2 42.849(118) 0 41 41 H 16 1.079651( 40) 3 109.065( 80) 2 282.047(119) 0 42 42 H 16 1.077716( 41) 3 108.811( 81) 2 162.035(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.363555 3 7 0 1.145965 0.000000 2.066024 4 6 0 2.314956 -0.014573 1.409644 5 6 0 2.367068 -0.016940 0.044792 6 6 0 1.198757 0.000494 -0.732319 7 6 0 1.220681 -0.020301 -2.265450 8 14 0 -0.245393 0.868102 -3.216265 9 6 0 -1.962730 0.726116 -2.426772 10 6 0 -0.441131 0.004820 -4.878895 11 6 0 0.097320 2.710617 -3.391488 12 14 0 2.953051 0.446616 -3.042576 13 6 0 2.891049 0.666889 -4.910106 14 6 0 4.167085 -0.979192 -2.772463 15 6 0 3.616033 2.049466 -2.296802 16 6 0 1.100764 0.035073 3.560406 17 1 0 -0.938605 -0.020920 -0.495073 18 1 0 -0.909412 -0.002501 1.926398 19 1 0 3.203940 -0.026467 2.002783 20 1 0 3.328976 -0.040291 -0.406035 21 1 0 1.079349 -1.076481 -2.531081 22 1 0 -2.671282 1.067372 -3.180161 23 1 0 -2.107923 1.364083 -1.559668 24 1 0 -2.251656 -0.292596 -2.177035 25 1 0 -1.373924 0.336150 -5.331497 26 1 0 -0.516181 -1.074933 -4.757376 27 1 0 0.346468 0.203951 -5.592346 28 1 0 -0.727965 3.182246 -3.921429 29 1 0 1.003942 2.940158 -3.940501 30 1 0 0.168943 3.192649 -2.417918 31 1 0 3.904222 0.898061 -5.236693 32 1 0 2.255733 1.474380 -5.254083 33 1 0 2.594156 -0.243315 -5.423230 34 1 0 5.105931 -0.743672 -3.270974 35 1 0 3.786284 -1.890108 -3.231526 36 1 0 4.407850 -1.216768 -1.741061 37 1 0 4.506864 2.344362 -2.848918 38 1 0 3.902782 1.980023 -1.252360 39 1 0 2.903610 2.864871 -2.384925 40 1 0 0.332654 -0.640431 3.902924 41 1 0 0.891329 1.043795 3.883306 42 1 0 2.055689 -0.284331 3.944553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363555 0.000000 3 N 2.362560 1.344135 0.000000 4 C 2.710412 2.315461 1.340741 0.000000 5 C 2.367553 2.709693 2.361516 1.365849 0.000000 6 C 1.404746 2.414478 2.798841 2.415395 1.403266 7 C 2.573468 3.828858 4.332166 3.834552 2.579038 8 Si 3.340386 4.667823 5.531009 5.360368 4.271153 9 C 3.204493 4.329680 5.511483 5.793558 5.040626 10 C 4.898799 6.258019 7.123959 6.866011 5.668258 11 C 4.342707 5.474244 6.183166 5.949407 4.939569 12 Si 4.263478 5.322966 5.437170 4.521297 3.176492 13 C 5.736902 6.939865 7.221942 6.382438 5.029233 14 C 5.099997 5.952315 5.787654 4.674494 3.478924 15 C 4.748821 5.538431 5.416253 4.437432 3.363482 16 C 3.726849 2.457451 1.495477 2.470325 3.737081 17 H 1.061374 2.082286 3.302285 3.770099 3.349470 18 H 2.130269 1.069499 2.060115 3.265537 3.778356 19 H 3.778501 3.267192 2.059117 1.068760 2.129360 20 H 3.353889 3.770299 3.298218 2.079805 1.062571 21 H 2.954688 4.182344 4.721930 4.264234 3.068546 22 H 4.288176 5.377768 6.575189 6.862907 6.079558 23 H 2.955778 3.853478 5.059066 5.502669 4.950461 24 H 3.145639 4.206108 5.443619 5.813390 5.132749 25 H 5.515934 6.842835 7.822158 7.692453 6.559282 26 H 4.904544 6.236002 7.104716 6.868176 5.700289 27 H 5.606779 6.967510 7.702690 7.276714 5.992407 28 H 5.102375 6.211898 7.034764 6.920937 5.961957 29 H 5.017966 6.146987 6.689025 6.250860 5.146368 30 H 4.008475 4.951877 5.590466 5.435244 4.604145 31 H 6.593362 7.720928 7.857746 6.894379 5.576213 32 H 5.904872 7.145296 7.549129 6.828305 5.505861 33 H 6.016666 7.269752 7.631866 6.842401 5.477415 34 H 6.109243 6.935592 6.687147 5.498119 4.361630 35 H 5.324587 6.246858 6.213520 5.217557 4.032021 36 H 4.892950 5.527053 5.158907 3.968932 2.965409 37 H 5.824448 6.599454 6.399089 5.338950 4.304420 38 H 4.551989 5.098550 4.746811 3.685902 2.833528 39 H 4.725072 5.539814 5.577432 4.799632 3.807392 40 H 3.969084 2.639926 2.108513 3.246177 4.405992 41 H 4.118742 2.869341 2.111127 3.043987 4.247016 42 H 4.457152 3.311836 2.106494 2.562373 3.921300 6 7 8 9 10 6 C 0.000000 7 C 1.533429 0.000000 8 Si 3.001384 1.960276 0.000000 9 C 3.659604 3.273724 1.895443 0.000000 10 C 4.459074 3.097150 1.883589 2.974633 0.000000 11 C 3.953367 3.160350 1.882290 3.018730 3.134270 12 Si 2.934938 1.955260 3.230768 4.962080 3.884291 13 C 4.556516 3.202587 3.570274 5.452488 3.397459 14 C 3.732686 3.139719 4.804105 6.371987 5.161491 15 C 3.533994 3.165853 4.141454 5.735045 5.225739 16 C 4.293983 5.827354 6.959120 6.760831 8.579053 17 H 2.150596 2.792266 2.945469 2.310488 4.412033 18 H 3.393105 4.702042 5.257932 4.537670 6.821389 19 H 3.391499 4.706503 6.319542 6.847030 7.787490 20 H 2.155448 2.811180 4.636668 5.716023 5.849976 21 H 2.099924 1.098204 2.450678 3.537582 2.998883 22 H 4.701847 4.143320 2.434327 1.089081 2.998047 23 H 3.671242 3.673452 2.541521 1.086256 3.955131 24 H 3.752127 3.484119 2.540140 1.087944 3.265962 25 H 5.280511 4.032329 2.455761 2.989347 1.088454 26 H 4.505402 3.215374 2.494741 3.281463 1.089158 27 H 4.938386 3.447140 2.537156 3.952963 1.081193 28 H 4.899615 4.098267 2.466859 3.129092 3.330924 29 H 4.355688 3.408385 2.525623 3.999313 3.403679 30 H 3.753879 3.384146 2.492498 3.260045 4.073187 31 H 5.330530 4.107684 4.615445 6.507407 4.450617 32 H 4.871949 3.498189 3.282668 5.133129 3.094099 33 H 4.900126 3.450760 3.764171 5.539294 3.093677 34 H 4.718534 4.077931 5.589051 7.269039 5.823706 35 H 4.063953 3.318404 4.884914 6.367372 4.916870 36 H 3.577369 3.444498 5.308068 6.695468 5.903464 37 H 4.573541 4.090362 4.989813 6.682258 5.837543 38 H 3.391272 3.495900 4.722357 6.111936 5.993560 39 H 3.720522 3.342266 3.820266 5.315759 5.058366 40 H 4.758823 6.262747 7.300183 6.870320 8.839425 41 H 4.742043 6.248837 7.192142 6.932795 8.923624 42 H 4.763254 6.271451 7.609232 7.600163 9.174473 11 12 13 14 15 11 C 0.000000 12 Si 3.660961 0.000000 13 C 3.779940 1.881497 0.000000 14 C 5.528189 1.892028 2.984522 0.000000 15 C 3.743901 1.888081 3.044088 3.114913 0.000000 16 C 7.516267 6.870204 8.680661 7.108888 6.685152 17 H 4.113837 4.674756 5.884883 5.672113 5.317655 18 H 6.054290 6.309598 7.850437 6.985989 6.521168 19 H 6.800064 5.073696 6.954615 4.963698 4.792259 20 H 5.188836 2.707350 4.580233 2.680287 2.832752 21 H 4.005845 2.468240 3.461409 3.098684 4.032517 22 H 3.226465 5.660158 5.838889 7.149679 6.424575 23 H 3.167305 5.352964 6.058154 6.807168 5.811780 24 H 4.001484 5.327717 5.902347 6.482761 6.318969 25 H 3.400925 4.896333 4.298483 6.243522 6.086419 26 H 4.070924 4.158271 3.829684 5.087438 5.735109 27 H 3.345030 3.654379 2.674819 4.893740 4.995657 28 H 1.088287 4.669682 4.516832 6.526807 4.774193 29 H 1.084467 3.289840 3.109511 5.170213 3.212180 30 H 1.088726 3.960069 4.472172 5.789223 3.633726 31 H 4.602460 2.433656 1.089320 3.108956 3.170448 32 H 3.107457 2.536398 1.083508 3.978910 3.305547 33 H 4.368968 2.504461 1.086238 3.168941 4.009442 34 H 6.085460 2.470596 3.095503 1.088768 3.312163 35 H 5.899213 2.488024 3.187053 1.088814 4.052522 36 H 6.060440 2.564611 3.986438 1.085449 3.406480 37 H 4.457870 2.460341 3.110188 3.341752 1.088750 38 H 4.426192 2.541299 4.015847 3.337293 1.085314 39 H 2.985335 2.506573 3.347809 4.064896 1.086369 40 H 8.030775 7.502541 9.269518 7.705739 7.513503 41 H 7.505423 7.250872 9.025797 7.689103 6.828552 42 H 8.162256 7.082338 8.944698 7.075248 6.843669 16 17 18 19 20 16 C 0.000000 17 H 4.539722 0.000000 18 H 2.590792 2.421717 0.000000 19 H 2.617887 4.837354 4.114131 0.000000 20 H 4.550085 4.268554 4.837934 2.412101 0.000000 21 H 6.192111 3.054780 4.997772 5.115891 3.263485 22 H 7.792895 3.375833 5.506883 7.910602 6.702670 23 H 6.186849 2.102118 3.931492 6.545271 5.732627 24 H 6.653143 2.151024 4.327116 6.877879 5.860337 25 H 9.234754 4.869086 7.280625 8.653323 6.820495 26 H 8.545884 4.410965 6.780677 7.787061 5.898295 27 H 9.185334 5.261575 7.625704 8.118141 5.987723 28 H 8.320265 4.695164 6.661277 7.800769 6.261111 29 H 8.044409 4.940896 6.836715 6.997391 5.175066 30 H 6.824876 3.905255 5.499537 6.254319 4.948270 31 H 9.273246 6.839624 8.677094 7.331791 4.954459 32 H 9.005597 5.923503 7.984899 7.470859 5.191304 33 H 9.111171 6.067668 8.145552 7.454161 5.074783 34 H 7.957108 6.690622 7.984132 5.651943 3.443862 35 H 7.553059 5.771189 7.226120 5.586616 3.407984 36 H 6.372557 5.618463 6.572517 4.108842 2.080952 37 H 7.616678 6.386570 7.592592 5.554947 3.611324 38 H 5.898887 5.293042 6.098534 3.887202 2.264329 39 H 6.826783 5.163521 6.430277 5.263269 3.540749 40 H 1.078711 4.619770 2.419988 3.497395 5.282542 41 H 1.079651 4.863381 2.857778 3.167016 5.051318 42 H 1.077716 5.361480 3.597806 2.270561 4.539652 21 22 23 24 25 21 H 0.000000 22 H 4.368597 0.000000 23 H 4.130218 1.741094 0.000000 24 H 3.440264 1.741224 1.773805 0.000000 25 H 3.982010 2.616499 3.977700 3.334122 0.000000 26 H 2.738997 3.423673 4.325249 3.206569 1.748283 27 H 3.398229 3.958655 4.861321 4.319856 1.745070 28 H 4.830756 2.966252 3.284497 4.176012 3.241268 29 H 4.257410 4.194367 4.223279 4.915224 3.790775 30 H 4.366590 3.628319 3.043742 4.250206 4.362220 31 H 4.381673 6.891679 7.062831 6.976676 5.308819 32 H 3.912225 5.361183 5.718598 5.736461 3.804730 33 H 3.369470 5.871465 6.294473 5.832847 4.011217 34 H 4.107501 7.985811 7.707846 7.452131 6.884788 35 H 2.912063 7.102781 6.937331 6.334092 5.999488 36 H 3.423848 7.576438 7.010635 6.737447 6.980810 37 H 4.852942 7.298370 6.810178 7.285778 6.691770 38 H 4.353058 6.911416 6.049992 6.625476 6.869156 39 H 4.345520 5.911246 5.296119 6.048932 5.777025 40 H 6.491850 7.881010 6.309866 6.615553 9.441433 41 H 6.758349 7.911088 6.222866 6.956437 9.515499 42 H 6.596559 8.656380 7.095730 7.485127 9.909206 26 27 28 29 30 26 H 0.000000 27 H 1.754104 0.000000 28 H 4.343643 3.580030 0.000000 29 H 4.370242 3.263081 1.748849 0.000000 30 H 4.914744 4.363580 1.750743 1.754775 0.000000 31 H 4.864402 3.642237 5.329595 3.776493 5.211807 32 H 3.798581 2.318126 3.687171 2.332591 3.918032 33 H 3.287727 2.297988 5.002636 3.855096 5.169082 34 H 5.824712 5.379521 7.061889 5.553845 6.371513 35 H 4.637233 4.668071 6.825189 5.619213 6.291386 36 H 5.776188 5.774570 7.105064 5.805529 6.153814 37 H 6.369047 5.423712 5.408860 3.717121 4.441049 38 H 6.414446 5.885345 5.478421 4.068321 4.095185 39 H 5.731104 4.889481 3.955997 2.456466 2.754438 40 H 8.712641 9.532751 8.772587 8.648154 7.394075 41 H 9.007301 9.528389 8.252816 8.051139 6.696628 42 H 9.108411 9.701150 9.035462 8.583565 7.492011 31 32 33 34 35 31 H 0.000000 32 H 1.746414 0.000000 33 H 1.747514 1.758868 0.000000 34 H 2.829036 4.120207 3.345381 0.000000 35 H 3.436349 4.213443 2.989425 1.748525 0.000000 36 H 4.116502 4.920895 4.218467 1.746931 1.749633 37 H 2.855947 3.407238 4.120874 3.173794 4.312350 38 H 4.128626 4.356860 4.904272 3.597344 4.348400 39 H 3.605849 3.253502 4.357508 4.319362 4.909753 40 H 9.932556 9.592780 9.604647 8.617404 8.024315 41 H 9.605891 9.248722 9.548187 8.493622 8.222492 42 H 9.439831 9.367389 9.383336 7.847216 7.554442 36 37 38 39 40 36 H 0.000000 37 H 3.730790 0.000000 38 H 3.273132 1.745467 0.000000 39 H 4.397394 1.748326 1.750429 0.000000 40 H 6.985267 8.480589 6.796290 7.644213 0.000000 41 H 7.007822 7.751542 6.026644 6.830542 1.774576 42 H 6.223208 7.685671 5.962128 7.120304 1.759940 41 42 41 H 0.000000 42 H 1.767315 0.000000 Interatomic angles: C1-C2-N3=121.508 C2-N3-C4=119.1762 N3-C4-C5=121.4996 C2-C1-C6=121.4207 C1-C6-C7=122.2363 C6-C7-Si8=117.9116 C7-Si8-C9=116.2083 C7-Si8-C10=107.3465 C9-Si8-C10=103.8379 C7-Si8-C11=110.6469 C9-Si8-C11=106.0851 C10-Si8-C11=112.6676 C6-C7-Si12=114.0043 Si8-C7-Si12=111.2003 C7-Si12-C13=113.1577 C7-Si12-C14=109.3789 C13-Si12-C14=104.5411 C7-Si12-C15=110.9067 C13-Si12-C15=107.7126 C14-Si12-C15=110.9799 C2-N3-C16=119.7665 C4-N3-C16=121.0519 C2-C1-H17=117.8038 C6-C1-H17=120.7635 C1-C2-H18=121.7536 N3-C2-H18=116.7382 N3-C4-H19=116.9788 C5-C4-H19=121.5215 C4-C5-H20=117.2934 C6-C7-H21=104.6571 Si8-C7-H21=102.8437 Si12-C7-H21=104.3326 Si8-C9-H22=106.1322 Si8-C9-H23=114.1796 H22-C9-H23=106.3326 Si8-C9-H24=113.977 H22-C9-H24=106.2255 H23-C9-H24=109.3416 Si8-C10-H25=108.4565 Si8-C10-H26=111.2869 H25-C10-H26=106.8051 Si8-C10-H27=114.9834 H25-C10-H27=107.0869 H26-C10-H27=107.8427 Si8-C11-H28=109.358 Si8-C11-H29=113.9871 H28-C11-H29=107.201 Si8-C11-H30=111.2308 H28-C11-H30=107.0652 H29-C11-H30=107.6977 Si12-C13-H31=106.9644 Si12-C13-H32=114.9408 H31-C13-H32=106.9794 Si12-C13-H33=112.3205 H31-C13-H33=106.8828 H32-C13-H33=108.3157 Si12-C14-H34=108.9608 Si12-C14-H35=110.2341 H34-C14-H35=106.8286 Si12-C14-H36=116.2905 H34-C14-H36=106.9266 H35-C14-H36=107.1628 Si12-C15-H37=108.4782 Si12-C15-H38=114.7444 H37-C15-H38=106.8079 Si12-C15-H39=112.0167 H37-C15-H39=106.9859 H38-C15-H39=107.4186 N3-C16-H40=108.9128 N3-C16-H41=109.0646 H40-C16-H41=110.6086 N3-C16-H42=108.8113 H40-C16-H42=109.4 H41-C16-H42=110.0096 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.724437 1.209046 -0.383871 2 6 0 -3.076248 1.189110 -0.206412 3 7 0 -3.739734 0.039963 0.007932 4 6 0 -3.057276 -1.113806 0.033536 5 6 0 -1.702983 -1.145901 -0.140835 6 6 0 -0.963913 0.028465 -0.350106 7 6 0 0.553987 0.026804 -0.567780 8 14 0 1.567994 1.595508 0.026895 9 6 0 0.717806 3.275050 -0.194520 10 6 0 3.100376 1.719312 -1.061400 11 6 0 1.986976 1.460303 1.856974 12 14 0 1.433863 -1.632091 -0.022868 13 6 0 3.311670 -1.518920 -0.055450 14 6 0 1.018787 -2.999521 -1.262875 15 6 0 0.918363 -2.125432 1.725195 16 6 0 -5.218064 0.066896 0.232140 17 1 0 -1.263274 2.146782 -0.569603 18 1 0 -3.660697 2.084393 -0.233175 19 1 0 -3.621278 -2.007273 0.194363 20 1 0 -1.231379 -2.097839 -0.119345 21 1 0 0.678320 0.054879 -1.658562 22 1 0 1.487947 4.027801 -0.032205 23 1 0 -0.064489 3.476896 0.531583 24 1 0 0.331754 3.446396 -1.197129 25 1 0 3.564608 2.689427 -0.893775 26 1 0 2.839786 1.673261 -2.117921 27 1 0 3.855759 0.968937 -0.873491 28 1 0 2.548897 2.340149 2.164354 29 1 0 2.586644 0.592584 2.109025 30 1 0 1.085439 1.427951 2.466488 31 1 0 3.694099 -2.495604 0.238586 32 1 0 3.737601 -0.793615 0.627561 33 1 0 3.695546 -1.316558 -1.051242 34 1 0 1.570078 -3.899345 -0.994902 35 1 0 1.346565 -2.714638 -2.261334 36 1 0 -0.027167 -3.280029 -1.336991 37 1 0 1.529004 -2.970219 2.039568 38 1 0 -0.117716 -2.433323 1.823434 39 1 0 1.089438 -1.326367 2.441034 40 1 0 -5.666015 0.750887 -0.471503 41 1 0 -5.415315 0.381355 1.245971 42 1 0 -5.612270 -0.922900 0.069736 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5627254 0.3010188 0.2259193 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1418.5100452861 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65616989 A.U. after 11 cycles Convg = 0.4359D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000269312 -0.003311367 -0.000375559 2 6 0.000145091 0.000089395 0.000148536 3 7 -0.001123657 -0.000226274 -0.000019570 4 6 0.000211456 -0.000007619 -0.000108090 5 6 0.000039063 0.000046260 0.000152550 6 6 0.000045416 0.003707591 0.000183166 7 6 -0.000706355 0.001699310 -0.000128508 8 14 0.000156827 -0.000331290 -0.000289979 9 6 0.000054953 0.000139578 0.000139357 10 6 -0.000294321 -0.000051068 0.000043425 11 6 0.000020361 0.000031848 0.000130676 12 14 0.000509351 -0.001598036 0.000144606 13 6 0.000010267 -0.000239997 -0.000018921 14 6 0.000039926 0.000094367 0.000059745 15 6 0.000045714 -0.000112215 0.000060890 16 6 0.000684851 0.000126043 0.000028521 17 1 -0.000070508 0.000114742 -0.000052315 18 1 0.000062050 0.000015608 -0.000142899 19 1 0.000055017 -0.000027663 0.000097530 20 1 0.000080119 0.000029047 -0.000044326 21 1 -0.000199270 -0.000105719 0.000095566 22 1 0.000018652 0.000118489 0.000094513 23 1 -0.000142724 -0.000103444 0.000020906 24 1 0.000024009 -0.000022752 -0.000039307 25 1 0.000058402 -0.000007129 -0.000064240 26 1 -0.000013799 0.000078920 0.000003253 27 1 0.000284956 -0.000074602 -0.000013352 28 1 -0.000010086 -0.000008381 0.000072424 29 1 -0.000011496 -0.000021601 -0.000059826 30 1 -0.000002963 0.000001667 -0.000008550 31 1 0.000003025 -0.000062547 -0.000021557 32 1 -0.000034561 0.000028187 -0.000013915 33 1 -0.000001005 0.000130155 -0.000011931 34 1 -0.000007678 0.000003962 0.000002214 35 1 -0.000052939 -0.000014287 -0.000016181 36 1 -0.000007817 -0.000073100 -0.000014726 37 1 -0.000030411 0.000003391 -0.000083081 38 1 -0.000080912 0.000054923 0.000084094 39 1 -0.000003879 -0.000062648 -0.000048407 40 1 0.000008807 0.000147591 -0.000014963 41 1 -0.000181772 -0.000127617 -0.000052076 42 1 0.000148527 -0.000071716 0.000080307 ------------------------------------------------------------------- Cartesian Forces: Max 0.003707591 RMS 0.000519920 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000126( 1) 3 N 2 -0.000003( 2) 1 -0.000219( 42) 4 C 3 0.000288( 3) 2 0.001101( 43) 1 0.000314( 82) 0 5 C 4 -0.000104( 4) 3 0.000303( 44) 2 0.000164( 83) 0 6 C 1 -0.000437( 5) 2 -0.000347( 45) 3 -0.000226( 84) 0 7 C 6 -0.000118( 6) 1 -0.000021( 46) 2 -0.000350( 85) 0 8 Si 7 -0.000234( 7) 6 0.000144( 47) 1 0.000097( 86) 0 9 C 8 0.000121( 8) 7 -0.000274( 48) 6 0.000203( 87) 0 10 C 8 0.000048( 9) 7 -0.000526( 49) 6 0.000024( 88) 0 11 C 8 -0.000010( 10) 7 -0.000183( 50) 6 -0.000287( 89) 0 12 Si 7 -0.000145( 11) 6 -0.000178( 51) 1 0.006477( 90) 0 13 C 12 0.000050( 12) 7 -0.000180( 52) 6 -0.000304( 91) 0 14 C 12 -0.000022( 13) 7 -0.000139( 53) 6 0.000120( 92) 0 15 C 12 -0.000118( 14) 7 -0.000233( 54) 6 -0.000166( 93) 0 16 C 3 0.000024( 15) 2 0.001677( 55) 1 -0.000202( 94) 0 17 H 1 0.000084( 16) 2 0.000029( 56) 3 0.000206( 95) 0 18 H 2 -0.000128( 17) 1 -0.000180( 57) 6 -0.000027( 96) 0 19 H 4 0.000100( 18) 3 -0.000102( 58) 2 0.000048( 97) 0 20 H 5 0.000091( 19) 4 0.000013( 59) 3 -0.000055( 98) 0 21 H 7 0.000104( 20) 6 -0.000265( 60) 1 0.000364( 99) 0 22 H 9 -0.000040( 21) 8 0.000053( 61) 7 -0.000287( 100) 0 23 H 9 -0.000025( 22) 8 0.000351( 62) 7 -0.000076( 101) 0 24 H 9 0.000006( 23) 8 -0.000087( 63) 7 -0.000053( 102) 0 25 H 10 -0.000026( 24) 8 0.000134( 64) 7 0.000101( 103) 0 26 H 10 -0.000077( 25) 8 -0.000021( 65) 7 0.000039( 104) 0 27 H 10 0.000203( 26) 8 -0.000156( 66) 7 0.000371( 105) 0 28 H 11 -0.000031( 27) 8 -0.000014( 67) 7 0.000129( 106) 0 29 H 11 0.000016( 28) 8 -0.000054( 68) 7 0.000106( 107) 0 30 H 11 -0.000007( 29) 8 0.000010( 69) 7 -0.000006( 108) 0 31 H 13 -0.000004( 30) 12 0.000033( 70) 7 0.000126( 109) 0 32 H 13 0.000046( 31) 12 -0.000002( 71) 7 -0.000018( 110) 0 33 H 13 -0.000103( 32) 12 0.000147( 72) 7 0.000069( 111) 0 34 H 14 -0.000007( 33) 12 -0.000012( 73) 7 0.000002( 112) 0 35 H 14 0.000037( 34) 12 -0.000084( 74) 7 -0.000027( 113) 0 36 H 14 0.000000( 35) 12 0.000109( 75) 7 0.000097( 114) 0 37 H 15 0.000018( 36) 12 -0.000101( 76) 7 0.000140( 115) 0 38 H 15 0.000056( 37) 12 0.000063( 77) 7 -0.000209( 116) 0 39 H 15 -0.000041( 38) 12 -0.000129( 78) 7 -0.000049( 117) 0 40 H 16 -0.000103( 39) 3 0.000047( 79) 2 -0.000201( 118) 0 41 H 16 -0.000100( 40) 3 -0.000037( 80) 2 0.000394( 119) 0 42 H 16 0.000181( 41) 3 0.000033( 81) 2 -0.000041( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.006476775 RMS 0.000639660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 30 out of a maximum of 130 on scan point 7 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 25 26 27 28 29 30 Trust test= 7.62D-01 RLast= 1.54D-01 DXMaxT set to 1.41D-01 Maximum step size ( 0.141) exceeded in linear search. -- Step size scaled by 0.461 Quartic linear search produced a step of 0.92160. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57675 0.00013 0.00026 0.00000 0.00026 2.57700 r2 2.54005 0.00000 -0.00034 0.00000 -0.00034 2.53971 r3 2.53363 0.00029 0.00040 0.00000 0.00040 2.53403 r4 2.58108 -0.00010 -0.00026 0.00000 -0.00026 2.58082 r5 2.65458 -0.00044 -0.00038 0.00000 -0.00038 2.65421 r6 2.89776 -0.00012 0.00008 0.00000 0.00008 2.89784 r7 3.70438 -0.00023 0.00033 0.00000 0.00033 3.70472 r8 3.58187 0.00012 -0.00018 0.00000 -0.00018 3.58169 r9 3.55947 0.00005 -0.00093 0.00000 -0.00093 3.55854 r10 3.55701 -0.00001 0.00000 0.00000 0.00000 3.55702 r11 3.69491 -0.00015 0.00048 0.00000 0.00048 3.69539 r12 3.55551 0.00005 0.00035 0.00000 0.00035 3.55586 r13 3.57542 -0.00002 0.00012 0.00000 0.00012 3.57553 r14 3.56796 -0.00012 -0.00048 0.00000 -0.00048 3.56748 r15 2.82604 0.00002 -0.00003 0.00000 -0.00003 2.82601 r16 2.00571 0.00008 0.00002 0.00000 0.00002 2.00572 r17 2.02106 -0.00013 -0.00008 0.00000 -0.00008 2.02098 r18 2.01966 0.00010 0.00008 0.00000 0.00008 2.01974 r19 2.00797 0.00009 0.00000 0.00000 0.00000 2.00796 r20 2.07530 0.00010 -0.00004 0.00000 -0.00004 2.07527 r21 2.05806 -0.00004 0.00010 0.00000 0.00010 2.05817 r22 2.05273 -0.00002 -0.00013 0.00000 -0.00013 2.05260 r23 2.05592 0.00001 0.00000 0.00000 0.00000 2.05592 r24 2.05688 -0.00003 0.00021 0.00000 0.00021 2.05709 r25 2.05821 -0.00008 0.00020 0.00000 0.00020 2.05841 r26 2.04316 0.00020 -0.00042 0.00000 -0.00042 2.04274 r27 2.05656 -0.00003 -0.00001 0.00000 -0.00001 2.05656 r28 2.04934 0.00002 -0.00018 0.00000 -0.00018 2.04917 r29 2.05739 -0.00001 -0.00001 0.00000 -0.00001 2.05738 r30 2.05852 0.00000 -0.00002 0.00000 -0.00002 2.05849 r31 2.04753 0.00005 -0.00022 0.00000 -0.00022 2.04731 r32 2.05269 -0.00010 0.00018 0.00000 0.00018 2.05287 r33 2.05747 -0.00001 0.00000 0.00000 0.00000 2.05747 r34 2.05756 0.00004 0.00001 0.00000 0.00001 2.05757 r35 2.05120 0.00000 -0.00006 0.00000 -0.00006 2.05114 r36 2.05744 0.00002 0.00006 0.00000 0.00006 2.05750 r37 2.05095 0.00006 -0.00009 0.00000 -0.00009 2.05086 r38 2.05294 -0.00004 -0.00003 0.00000 -0.00003 2.05291 r39 2.03847 -0.00010 -0.00024 0.00000 -0.00024 2.03822 r40 2.04024 -0.00010 0.00013 0.00000 0.00013 2.04038 r41 2.03659 0.00018 0.00013 0.00000 0.00013 2.03672 a1 2.12072 -0.00022 0.00001 0.00000 0.00001 2.12073 a2 2.08002 0.00110 -0.00002 0.00000 -0.00002 2.08000 a3 2.12057 0.00030 -0.00002 0.00000 -0.00002 2.12055 a4 2.11919 -0.00035 0.00000 0.00000 0.00000 2.11920 a5 2.13343 -0.00002 0.00007 0.00000 0.00007 2.13350 a6 2.05795 0.00014 -0.00066 0.00000 -0.00066 2.05729 a7 2.02822 -0.00027 0.00086 0.00000 0.00086 2.02908 a8 1.87355 -0.00053 -0.00050 0.00000 -0.00050 1.87305 a9 1.93115 -0.00018 0.00105 0.00000 0.00105 1.93220 a10 1.98975 -0.00018 -0.00025 0.00000 -0.00025 1.98950 a11 1.97497 -0.00018 0.00059 0.00000 0.00059 1.97556 a12 1.90902 -0.00014 0.00107 0.00000 0.00107 1.91009 a13 1.93569 -0.00023 -0.00004 0.00000 -0.00004 1.93564 a14 2.09032 0.00168 0.00133 0.00000 0.00133 2.09165 a15 2.05606 0.00003 -0.00006 0.00000 -0.00006 2.05601 a16 2.12500 -0.00018 -0.00027 0.00000 -0.00027 2.12473 a17 2.04166 -0.00010 -0.00021 0.00000 -0.00021 2.04145 a18 2.04716 0.00001 0.00018 0.00000 0.00018 2.04733 a19 1.82661 -0.00026 0.00002 0.00000 0.00002 1.82663 a20 1.85236 0.00005 -0.00096 0.00000 -0.00096 1.85140 a21 1.99281 0.00035 0.00132 0.00000 0.00132 1.99413 a22 1.98927 -0.00009 -0.00034 0.00000 -0.00034 1.98894 a23 1.89292 0.00013 -0.00049 0.00000 -0.00049 1.89243 a24 1.94232 -0.00002 -0.00367 0.00000 -0.00367 1.93866 a25 2.00684 -0.00016 0.00384 0.00000 0.00384 2.01068 a26 1.90866 -0.00001 -0.00032 0.00000 -0.00032 1.90833 a27 1.98945 -0.00005 0.00092 0.00000 0.00092 1.99037 a28 1.94134 0.00001 -0.00054 0.00000 -0.00054 1.94081 a29 1.86688 0.00003 -0.00015 0.00000 -0.00015 1.86673 a30 2.00609 0.00000 0.00155 0.00000 0.00155 2.00764 a31 1.96036 0.00015 -0.00126 0.00000 -0.00126 1.95910 a32 1.90172 -0.00001 -0.00127 0.00000 -0.00127 1.90045 a33 1.92395 -0.00008 0.00067 0.00000 0.00067 1.92461 a34 2.02965 0.00011 0.00082 0.00000 0.00082 2.03047 a35 1.89330 -0.00010 -0.00014 0.00000 -0.00014 1.89316 a36 2.00267 0.00006 0.00113 0.00000 0.00113 2.00380 a37 1.95506 -0.00013 -0.00108 0.00000 -0.00108 1.95398 a38 1.90089 0.00005 -0.00034 0.00000 -0.00034 1.90054 a39 1.90354 -0.00004 0.00016 0.00000 0.00016 1.90369 a40 1.89912 0.00003 0.00018 0.00000 0.00018 1.89930 d1 -0.01245 0.00031 0.00025 0.00000 0.00025 -0.01220 d2 0.01070 0.00016 0.00011 0.00000 0.00011 0.01081 d3 -0.00041 -0.00023 -0.00058 0.00000 -0.00058 -0.00099 d4 3.12555 -0.00035 -0.00136 0.00000 -0.00136 3.12419 d6 5.64148 0.00020 0.00630 0.00000 0.00630 5.64778 d7 3.62282 0.00002 0.00932 0.00000 0.00932 3.63214 d8 1.47067 -0.00029 0.00715 0.00000 0.00715 1.47782 d10 3.29266 -0.00030 -0.00367 0.00000 -0.00367 3.28899 d11 1.26635 0.00012 -0.00316 0.00000 -0.00316 1.26318 d12 5.40752 -0.00017 -0.00344 0.00000 -0.00344 5.40408 d13 3.11457 -0.00020 -0.00420 0.00000 -0.00420 3.11037 d14 3.11931 0.00021 0.00011 0.00000 0.00011 3.11942 d15 3.14393 -0.00003 -0.00026 0.00000 -0.00026 3.14367 d16 3.15462 0.00005 0.00034 0.00000 0.00034 3.15496 d17 3.15374 -0.00006 0.00069 0.00000 0.00069 3.15443 d18 4.85837 0.00036 0.00114 0.00000 0.00114 4.85950 d19 3.35991 -0.00029 -0.00817 0.00000 -0.00817 3.35174 d20 1.32149 -0.00008 -0.00861 0.00000 -0.00861 1.31289 d21 5.39409 -0.00005 -0.00941 0.00000 -0.00941 5.38469 d22 2.93513 0.00010 0.04538 0.00000 0.04538 2.98051 d23 0.88954 0.00004 0.04819 0.00000 0.04819 0.93774 d24 5.02634 0.00037 0.04775 0.00000 0.04775 5.07409 d25 3.14140 0.00013 0.00254 0.00000 0.00254 3.14394 d26 1.04769 0.00011 0.00218 0.00000 0.00218 1.04987 d27 5.20169 -0.00001 0.00193 0.00000 0.00193 5.20362 d28 3.16573 0.00013 -0.01257 0.00000 -0.01257 3.15317 d29 1.09590 -0.00002 -0.01350 0.00000 -0.01350 1.08240 d30 5.20717 0.00007 -0.01378 0.00000 -0.01378 5.19339 d31 3.06927 0.00000 -0.01686 0.00000 -0.01686 3.05241 d32 1.02847 -0.00003 -0.01653 0.00000 -0.01653 1.01194 d33 5.17886 0.00010 -0.01820 0.00000 -0.01820 5.16066 d34 3.27545 0.00014 -0.02905 0.00000 -0.02905 3.24640 d35 1.19288 -0.00021 -0.03028 0.00000 -0.03028 1.16260 d36 5.33256 -0.00005 -0.02989 0.00000 -0.02989 5.30268 d37 0.74786 -0.00020 -0.05436 0.00000 -0.05436 0.69350 d38 4.92266 0.00039 -0.05360 0.00000 -0.05360 4.86906 d39 2.82804 -0.00004 -0.05546 0.00000 -0.05546 2.77258 d5 6.83912 0.00010 0.00013 0.00000 0.00013 6.83924 d9 2.87979 0.00648 0.00000 0.00000 0.00000 2.87979 Item Value Threshold Converged? Maximum Force 0.001677 0.002500 YES RMS Force 0.000245 0.001667 YES Maximum Displacement 0.055459 0.010000 NO RMS Displacement 0.012964 0.006667 NO Predicted change in Energy=-2.277303D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.363692( 1) 3 3 N 2 1.343955( 2) 1 121.509( 42) 4 4 C 3 1.340952( 3) 2 119.175( 43) 1 -0.699( 82) 0 5 5 C 4 1.365712( 4) 3 121.499( 44) 2 0.619( 83) 0 6 6 C 1 1.404545( 5) 2 121.421( 45) 3 -0.057( 84) 0 7 7 C 6 1.533472( 6) 1 122.240( 46) 2 179.003( 85) 0 8 8 Si 7 1.960451( 7) 6 117.874( 47) 1 391.860( 86) 0 9 9 C 8 1.895348( 8) 7 116.258( 48) 6 323.594( 87) 0 10 10 C 8 1.883097( 9) 7 107.318( 49) 6 208.106( 88) 0 11 11 C 8 1.882293( 10) 7 110.707( 50) 6 84.673( 89) 0 12 12 Si 7 1.955516( 11) 6 113.990( 51) 1 165.000( 90) 0 13 13 C 12 1.881681( 12) 7 113.191( 52) 6 188.445( 91) 0 14 14 C 12 1.892090( 13) 7 109.440( 53) 6 72.375( 92) 0 15 15 C 12 1.887827( 14) 7 110.904( 54) 6 309.631( 93) 0 16 16 C 3 1.495460( 15) 2 119.842( 55) 1 178.211( 94) 0 17 17 H 1 1.061383( 16) 2 117.800( 56) 3 178.730( 95) 0 18 18 H 2 1.069457( 17) 1 121.738( 57) 6 180.119( 96) 0 19 19 H 4 1.068800( 18) 3 116.967( 58) 2 180.766( 97) 0 20 20 H 5 1.062569( 19) 4 117.304( 59) 3 180.736( 98) 0 21 21 H 7 1.098185( 20) 6 104.658( 60) 1 278.429( 99) 0 22 22 H 9 1.089135( 21) 8 106.077( 61) 7 192.040(100) 0 23 23 H 9 1.086189( 22) 8 114.255( 62) 7 75.223(101) 0 24 24 H 9 1.087944( 23) 8 113.958( 63) 7 308.520(102) 0 25 25 H 10 1.088563( 24) 8 108.428( 64) 7 170.771(103) 0 26 26 H 10 1.089264( 25) 8 111.077( 65) 7 53.728(104) 0 27 27 H 10 1.080972( 26) 8 115.203( 66) 7 290.724(105) 0 28 28 H 11 1.088284( 27) 8 109.339( 67) 7 180.134(106) 0 29 29 H 11 1.084374( 28) 8 114.040( 68) 7 60.153(107) 0 30 30 H 11 1.088721( 29) 8 111.200( 69) 7 298.146(108) 0 31 31 H 13 1.089308( 30) 12 106.956( 70) 7 180.663(109) 0 32 32 H 13 1.083392( 31) 12 115.029( 71) 7 62.017(110) 0 33 33 H 13 1.086332( 32) 12 112.248( 72) 7 297.559(111) 0 34 34 H 14 1.088767( 33) 12 108.888( 73) 7 174.890(112) 0 35 35 H 14 1.088820( 34) 12 110.272( 74) 7 57.980(113) 0 36 36 H 14 1.085418( 35) 12 116.338( 75) 7 295.684(114) 0 37 37 H 15 1.088782( 36) 12 108.470( 76) 7 186.005(115) 0 38 38 H 15 1.085266( 37) 12 114.809( 77) 7 66.612(116) 0 39 39 H 15 1.086355( 38) 12 111.955( 78) 7 303.821(117) 0 40 40 H 16 1.078582( 39) 3 108.893( 79) 2 39.735(118) 0 41 41 H 16 1.079722( 40) 3 109.073( 80) 2 278.976(119) 0 42 42 H 16 1.077784( 41) 3 108.822( 81) 2 158.857(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.363692 3 7 0 1.145804 0.000000 2.066080 4 6 0 2.314978 -0.014278 1.409587 5 6 0 2.367053 -0.016217 0.044870 6 6 0 1.198582 0.001185 -0.732220 7 6 0 1.220638 -0.021360 -2.265367 8 14 0 -0.247063 0.864650 -3.216265 9 6 0 -1.962559 0.731202 -2.421527 10 6 0 -0.452784 -0.011227 -4.870524 11 6 0 0.097516 2.705477 -3.405071 12 14 0 2.952869 0.447002 -3.042579 13 6 0 2.893558 0.659243 -4.911310 14 6 0 4.171722 -0.973640 -2.766575 15 6 0 3.610591 2.054473 -2.302762 16 6 0 1.102653 0.040496 3.560368 17 1 0 -0.938644 -0.020813 -0.495022 18 1 0 -0.909529 -0.002789 1.926264 19 1 0 3.203871 -0.026507 2.002927 20 1 0 3.328855 -0.039999 -0.406156 21 1 0 1.079491 -1.077841 -2.529824 22 1 0 -2.670798 1.078024 -3.172744 23 1 0 -2.102478 1.367649 -1.552524 24 1 0 -2.256735 -0.286510 -2.173847 25 1 0 -1.363077 0.354215 -5.342529 26 1 0 -0.578940 -1.084330 -4.732571 27 1 0 0.353168 0.140053 -5.574837 28 1 0 -0.730534 3.174884 -3.932662 29 1 0 1.000919 2.931063 -3.960806 30 1 0 0.175444 3.192993 -2.434727 31 1 0 3.904201 0.904497 -5.235414 32 1 0 2.246969 1.454657 -5.261992 33 1 0 2.613201 -0.258335 -5.420787 34 1 0 5.103688 -0.743244 -3.280160 35 1 0 3.787192 -1.891740 -3.207889 36 1 0 4.426692 -1.195870 -1.735199 37 1 0 4.517971 2.333644 -2.835840 38 1 0 3.868881 1.999127 -1.250134 39 1 0 2.907599 2.874056 -2.422143 40 1 0 0.297606 -0.589857 3.903725 41 1 0 0.949788 1.059981 3.881434 42 1 0 2.037572 -0.332649 3.945474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363692 0.000000 3 N 2.362531 1.343955 0.000000 4 C 2.710399 2.315477 1.340952 0.000000 5 C 2.367534 2.709704 2.361568 1.365712 0.000000 6 C 1.404545 2.414425 2.798797 2.415350 1.403387 7 C 2.573384 3.828901 4.332146 3.834439 2.579049 8 Si 3.339614 4.667405 5.530901 5.360511 4.271362 9 C 3.201576 4.325988 5.507739 5.790552 5.038580 10 C 4.891538 6.250647 7.118433 6.862966 5.666799 11 C 4.350129 5.483631 6.192899 5.957779 4.945757 12 Si 4.263394 5.323013 5.437250 4.521224 3.176490 13 C 5.738314 6.941393 7.223103 6.382956 5.029630 14 C 5.099527 5.950659 5.784349 4.669925 3.475300 15 C 4.749731 5.540768 5.420591 4.442958 3.368311 16 C 3.727426 2.458225 1.495460 2.469533 3.736396 17 H 1.061383 2.082380 3.302212 3.770097 3.349499 18 H 2.130198 1.069457 2.060085 3.265659 3.778335 19 H 3.778519 3.267126 2.059206 1.068800 2.129403 20 H 3.353780 3.770310 3.298372 2.079791 1.062569 21 H 2.954158 4.181687 4.721067 4.263397 3.068210 22 H 4.285044 5.373504 6.570682 6.859215 6.077034 23 H 2.949781 3.846452 5.051346 5.495247 4.944033 24 H 3.146514 4.205843 5.443926 5.815123 5.135677 25 H 5.525040 6.852507 7.829907 7.697723 6.563167 26 H 4.889598 6.218952 7.097335 6.873564 5.713465 27 H 5.587768 6.948922 7.683195 7.256355 5.971705 28 H 5.106799 6.218113 7.041692 6.927158 5.966484 29 H 5.028017 6.159809 6.703392 6.264416 5.157346 30 H 4.019189 4.965277 5.603041 5.444533 4.609835 31 H 6.593213 7.720693 7.857396 6.893897 5.576014 32 H 5.903681 7.145948 7.551769 6.831717 5.508237 33 H 6.023328 7.274937 7.633686 6.841235 5.476551 34 H 6.112242 6.940130 6.693246 5.504728 4.367329 35 H 5.311502 6.230638 6.194381 5.197438 4.014327 36 H 4.902715 5.534332 5.161787 3.968019 2.966873 37 H 5.822366 6.595000 6.391105 5.328186 4.294972 38 H 4.530737 5.079058 4.733807 3.680018 2.827389 39 H 4.751958 5.571972 5.613222 4.834855 3.838231 40 H 3.959239 2.624551 2.108154 3.259111 4.416156 41 H 4.134149 2.892176 2.111277 3.021225 4.229192 42 H 4.452990 3.305745 2.106662 2.570804 3.927263 6 7 8 9 10 6 C 0.000000 7 C 1.533472 0.000000 8 Si 3.000991 1.960451 0.000000 9 C 3.657800 3.274672 1.895348 0.000000 10 C 4.455640 3.096334 1.883097 2.971230 0.000000 11 C 3.958494 3.161640 1.882293 3.018117 3.135421 12 Si 2.934967 1.955516 3.231743 4.962651 3.892278 13 C 4.557497 3.203576 3.574754 5.457662 3.413092 14 C 3.732082 3.141169 4.806994 6.376123 5.170967 15 C 3.535588 3.165811 4.139041 5.729324 5.231782 16 C 4.293840 5.827259 6.958716 6.756898 8.573331 17 H 2.150461 2.792243 2.944061 2.307671 4.402405 18 H 3.392888 4.701886 5.257083 4.533310 6.812123 19 H 3.391604 4.706546 6.320053 6.844115 7.785608 20 H 2.155476 2.810978 4.637057 5.714502 5.850830 21 H 2.099966 1.098185 2.450351 3.540965 2.994062 22 H 4.699770 4.144303 2.433498 1.089135 2.998085 23 H 3.665668 3.671592 2.542362 1.086189 3.953721 24 H 3.755033 3.488668 2.539801 1.087944 3.256085 25 H 5.285989 4.035538 2.455001 3.005620 1.088563 26 H 4.510071 3.233493 2.491555 3.248305 1.089264 27 H 4.917819 3.425076 2.539326 3.956692 1.080972 28 H 4.902722 4.099136 2.466606 3.126179 3.332871 29 H 4.364290 3.411685 2.526234 3.998871 3.405570 30 H 3.759386 3.384255 2.492087 3.260621 4.073672 31 H 5.330582 4.108515 4.616442 6.508983 4.467103 32 H 4.871399 3.494530 3.279222 5.129498 3.096890 33 H 4.904197 3.457175 3.781814 5.559885 3.124758 34 H 4.721867 4.077867 5.587481 7.269325 5.825761 35 H 4.051296 3.312683 4.885998 6.368503 4.927280 36 H 3.586028 3.455334 5.318203 6.708739 5.919707 37 H 4.569893 4.091930 5.000821 6.688553 5.860611 38 H 3.374981 3.482277 4.700394 6.081569 5.985443 39 H 3.745659 3.354676 3.823641 5.320739 5.060790 40 H 4.759525 6.263615 7.287422 6.845608 8.825267 41 H 4.740121 6.247065 7.200552 6.951056 8.928128 42 H 4.764049 6.272067 7.612069 7.594177 9.166624 11 12 13 14 15 11 C 0.000000 12 Si 3.658572 0.000000 13 C 3.778052 1.881681 0.000000 14 C 5.526548 1.892090 2.983271 0.000000 15 C 3.739063 1.887827 3.043900 3.114395 0.000000 16 C 7.525275 6.869313 8.680987 7.104778 6.687462 17 H 4.120033 4.674694 5.886582 5.673065 5.316980 18 H 6.063990 6.309503 7.852018 6.984583 6.522919 19 H 6.808790 5.073888 6.955087 4.958018 4.799464 20 H 5.193523 2.707261 4.579830 2.674638 2.839595 21 H 4.005475 2.469333 3.461181 3.103031 4.033536 22 H 3.219649 5.660455 5.844659 7.155024 6.416087 23 H 3.172016 5.350176 6.061654 6.805963 5.802908 24 H 4.001299 5.332233 5.908779 6.492190 6.318412 25 H 3.378684 4.891397 4.289281 6.247619 6.071938 26 H 4.072160 4.204132 3.889760 5.142586 5.771328 27 H 3.369665 3.642114 2.676454 4.869086 4.998228 28 H 1.088284 4.669158 4.518876 6.527030 4.770457 29 H 1.084374 3.289956 3.105915 5.169805 3.213707 30 H 1.088721 3.952726 4.465590 5.782836 3.621309 31 H 4.591790 2.433693 1.089308 3.113540 3.163716 32 H 3.103684 2.537608 1.083392 3.978493 3.313048 33 H 4.379037 2.503747 1.086332 3.159983 4.008235 34 H 6.080382 2.469647 3.084201 1.088767 3.318413 35 H 5.898050 2.488601 3.194956 1.088820 4.052535 36 H 6.062239 2.565234 3.984926 1.085418 3.398952 37 H 4.472438 2.460021 3.122485 3.326080 1.088782 38 H 4.400668 2.541855 4.018800 3.350917 1.085266 39 H 2.981800 2.505510 3.331898 4.064653 1.086355 40 H 8.019836 7.508437 9.273838 7.723274 7.515905 41 H 7.518456 7.233950 9.013944 7.662407 6.805378 42 H 8.186851 7.090733 8.953166 7.072274 6.871185 16 17 18 19 20 16 C 0.000000 17 H 4.540578 0.000000 18 H 2.592497 2.421529 0.000000 19 H 2.616339 4.837377 4.114182 0.000000 20 H 4.549261 4.268467 4.837920 2.412361 0.000000 21 H 6.192064 3.054602 4.996865 5.115088 3.262931 22 H 7.787823 3.373128 5.501828 7.906914 6.700733 23 H 6.178662 2.097772 3.924691 6.537755 5.726693 24 H 6.653844 2.150909 4.325086 6.879771 5.863814 25 H 9.243367 4.880483 7.291675 8.657811 6.821833 26 H 8.536149 4.383751 6.754192 7.797152 5.922783 27 H 9.166439 5.243965 7.607978 8.097947 5.966774 28 H 8.326491 4.698207 6.667582 7.807667 6.265010 29 H 8.058150 4.948447 6.849445 7.011871 5.184789 30 H 6.836602 3.915635 5.514384 6.263332 4.950893 31 H 9.271513 6.839639 8.676681 7.331495 4.954274 32 H 9.007960 5.920231 7.984901 7.475865 5.194576 33 H 9.112201 6.077431 8.151938 7.450782 5.070143 34 H 7.963377 6.692434 7.988361 5.659861 3.450288 35 H 7.533233 5.761383 7.210191 5.565245 3.389502 36 H 6.373450 5.630774 6.580654 4.103204 2.075485 37 H 7.604894 6.387295 7.589091 5.541736 3.598825 38 H 5.884657 5.269027 6.077036 3.889452 2.271994 39 H 6.861292 5.185329 6.461837 5.299272 3.568385 40 H 1.078582 4.604466 2.390016 3.518063 5.297725 41 H 1.079722 4.887501 2.899867 3.128919 5.025270 42 H 1.077784 5.354728 3.587676 2.286364 4.548597 21 22 23 24 25 21 H 0.000000 22 H 4.373302 0.000000 23 H 4.130431 1.741258 0.000000 24 H 3.447220 1.741033 1.773719 0.000000 25 H 3.991019 2.634768 3.992230 3.354058 0.000000 26 H 2.757269 3.388909 4.294888 3.162054 1.748237 27 H 3.359005 3.974193 4.869927 4.308165 1.745087 28 H 4.830094 2.956166 3.288370 4.171806 3.216210 29 H 4.257369 4.187636 4.227901 4.915110 3.760024 30 H 4.366505 3.621996 3.049441 4.253292 4.345230 31 H 4.385073 6.893136 7.061046 6.982036 5.297027 32 H 3.904009 5.356420 5.717115 5.731636 3.774902 33 H 3.373651 5.895778 6.312282 5.853177 4.023944 34 H 4.107203 7.985686 7.705155 7.457101 6.875815 35 H 2.907550 7.108190 6.931959 6.338380 6.010514 36 H 3.442254 7.590223 7.016769 6.759256 6.995500 37 H 4.853351 7.305373 6.812516 7.293838 6.692410 38 H 4.345806 6.878390 6.012264 6.603071 6.843012 39 H 4.355578 5.908268 5.303429 6.059799 5.754730 40 H 6.499233 7.853003 6.273985 6.599512 9.441523 41 H 6.759536 7.929085 6.240103 6.982925 9.535667 42 H 6.588073 8.650304 7.089359 7.475913 9.914796 26 27 28 29 30 26 H 0.000000 27 H 1.754238 0.000000 28 H 4.336327 3.616814 0.000000 29 H 4.383487 3.288527 1.748762 0.000000 30 H 4.913723 4.383186 1.750695 1.754689 0.000000 31 H 4.930196 3.648207 5.322836 3.763063 5.194679 32 H 3.835688 2.326486 3.686709 2.329270 3.912346 33 H 3.368333 2.300042 5.018174 3.860474 5.174058 34 H 5.875211 5.349130 7.058019 5.549462 6.363671 35 H 4.694644 4.639305 6.826846 5.620466 6.284665 36 H 5.835498 5.755094 7.108397 5.806963 6.150168 37 H 6.423288 5.446056 5.427477 3.740603 4.444874 38 H 6.435696 5.875325 5.452795 4.054806 4.058331 39 H 5.758719 4.892787 3.950718 2.450747 2.750736 40 H 8.694737 9.506787 8.754388 8.645367 7.382469 41 H 9.007561 9.519626 8.267792 8.062524 6.711426 42 H 9.095033 9.679720 9.057053 8.616015 7.523605 31 32 33 34 35 31 H 0.000000 32 H 1.746368 0.000000 33 H 1.747348 1.758887 0.000000 34 H 2.824330 4.113304 3.319630 0.000000 35 H 3.455936 4.217820 2.990516 1.748550 0.000000 36 H 4.115343 4.920849 4.213227 1.746454 1.749860 37 H 2.859568 3.437481 4.126555 3.163499 4.304222 38 H 4.133028 4.361427 4.905834 3.628547 4.356411 39 H 3.575873 3.242817 4.346310 4.317854 4.909571 40 H 9.938032 9.591163 9.613449 8.644661 8.027899 41 H 9.584865 9.243413 9.541289 8.473189 8.186697 42 H 9.450055 9.381670 9.384226 7.859990 7.527452 36 37 38 39 40 36 H 0.000000 37 H 3.698272 0.000000 38 H 3.279397 1.745762 0.000000 39 H 4.398162 1.748282 1.750191 0.000000 40 H 7.015273 8.472312 6.783738 7.669900 0.000000 41 H 6.980278 7.712063 5.977966 6.845361 1.774205 42 H 6.222787 7.697254 5.982074 7.182370 1.759369 41 42 41 H 0.000000 42 H 1.768274 0.000000 Interatomic angles: C1-C2-N3=121.5087 C2-N3-C4=119.1753 N3-C4-C5=121.4985 C2-C1-C6=121.4209 C1-C6-C7=122.2404 C6-C7-Si8=117.8738 C7-Si8-C9=116.2578 C7-Si8-C10=107.318 C9-Si8-C10=103.6934 C7-Si8-C11=110.7069 C9-Si8-C11=106.0579 C10-Si8-C11=112.7532 C6-C7-Si12=113.9902 Si8-C7-Si12=111.2323 C7-Si12-C13=113.1914 C7-Si12-C14=109.4402 C13-Si12-C14=104.4694 C7-Si12-C15=110.9042 C13-Si12-C15=107.7058 C14-Si12-C15=110.9607 C2-N3-C16=119.8425 C4-N3-C16=120.9731 C2-C1-H17=117.8005 C6-C1-H17=120.7673 C1-C2-H18=121.738 N3-C2-H18=116.7531 N3-C4-H19=116.9667 C5-C4-H19=121.5346 C4-C5-H20=117.3036 C6-C7-H21=104.6585 Si8-C7-H21=102.812 Si12-C7-H21=104.392 Si8-C9-H22=106.0774 Si8-C9-H23=114.2554 H22-C9-H23=106.3479 Si8-C9-H24=113.9576 H22-C9-H24=106.205 H23-C9-H24=109.3386 Si8-C10-H25=108.4284 Si8-C10-H26=111.0769 H25-C10-H26=106.7858 Si8-C10-H27=115.2033 H25-C10-H27=107.0964 H26-C10-H27=107.863 Si8-C11-H28=109.3395 Si8-C11-H29=114.0397 H28-C11-H29=107.2002 Si8-C11-H30=111.2002 H28-C11-H30=107.0615 H29-C11-H30=107.697 Si12-C13-H31=106.9559 Si12-C13-H32=115.0295 H31-C13-H32=106.9844 Si12-C13-H33=112.2484 H31-C13-H33=106.8623 H32-C13-H33=108.319 Si12-C14-H34=108.8878 Si12-C14-H35=110.2722 H34-C14-H35=106.8305 Si12-C14-H36=116.3375 H34-C14-H36=106.8866 H35-C14-H36=107.1847 Si12-C15-H37=108.4702 Si12-C15-H38=114.8091 H37-C15-H38=106.8351 Si12-C15-H39=111.9548 H37-C15-H39=106.9807 H38-C15-H39=107.4018 N3-C16-H40=108.893 N3-C16-H41=109.0735 H40-C16-H41=110.5784 N3-C16-H42=108.8219 H40-C16-H42=109.352 H41-C16-H42=110.0879 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.723749 1.209355 -0.382799 2 6 0 -3.075828 1.189607 -0.206311 3 7 0 -3.739731 0.040565 0.006171 4 6 0 -3.057478 -1.113583 0.031192 5 6 0 -1.703152 -1.145793 -0.141814 6 6 0 -0.963614 0.028756 -0.349214 7 6 0 0.554238 0.026580 -0.567519 8 14 0 1.568016 1.595636 0.027195 9 6 0 0.714420 3.274716 -0.183546 10 6 0 3.091028 1.728705 -1.072251 11 6 0 1.998956 1.456299 1.854187 12 14 0 1.433498 -1.632922 -0.022543 13 6 0 3.311609 -1.523802 -0.061438 14 6 0 1.013856 -3.003073 -1.258097 15 6 0 0.922948 -2.122363 1.727793 16 6 0 -5.217372 0.066226 0.234907 17 1 0 -1.262214 2.147222 -0.566982 18 1 0 -3.659765 2.085183 -0.232762 19 1 0 -3.622104 -2.007022 0.190244 20 1 0 -1.231706 -2.097834 -0.121577 21 1 0 0.678160 0.055676 -1.658302 22 1 0 1.483230 4.027308 -0.013987 23 1 0 -0.070259 3.470498 0.541544 24 1 0 0.331153 3.452720 -1.186065 25 1 0 3.579638 2.680113 -0.869639 26 1 0 2.814280 1.735264 -2.125751 27 1 0 3.831433 0.954299 -0.928737 28 1 0 2.558226 2.338086 2.160830 29 1 0 2.604258 0.590970 2.100528 30 1 0 1.101049 1.417870 2.468678 31 1 0 3.692793 -2.496935 0.245650 32 1 0 3.742059 -0.789445 0.608763 33 1 0 3.692170 -1.337666 -1.061760 34 1 0 1.578789 -3.896878 -0.998529 35 1 0 1.323814 -2.714439 -2.261165 36 1 0 -0.029749 -3.295630 -1.316659 37 1 0 1.512709 -2.986138 2.030317 38 1 0 -0.120424 -2.400358 1.836864 39 1 0 1.125539 -1.332661 2.445773 40 1 0 -5.660759 0.792799 -0.427542 41 1 0 -5.410464 0.324514 1.265345 42 1 0 -5.620104 -0.909240 0.016068 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5621757 0.3010835 0.2258859 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1418.3995396267 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65619118 A.U. after 11 cycles Convg = 0.3694D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000278549 -0.003225071 -0.000390505 2 6 0.000173923 0.000031105 0.000162362 3 7 -0.001286635 -0.000044352 -0.000031302 4 6 0.000234919 -0.000015533 -0.000112271 5 6 0.000073939 0.000039732 0.000234868 6 6 0.000006639 0.003439992 0.000151201 7 6 -0.000742702 0.001900963 -0.000076733 8 14 0.000219380 -0.000455961 -0.000307611 9 6 -0.000001917 0.000199066 0.000077758 10 6 -0.000412257 -0.000048567 0.000069838 11 6 0.000011763 0.000027644 0.000175956 12 14 0.000431881 -0.001563225 0.000100951 13 6 -0.000051147 -0.000297402 0.000017982 14 6 0.000053244 0.000063089 0.000050401 15 6 0.000038469 -0.000081497 0.000055840 16 6 0.000781327 0.000010883 0.000035969 17 1 -0.000005475 0.000040427 -0.000003031 18 1 0.000077080 0.000026904 -0.000161182 19 1 0.000065120 -0.000012146 0.000117462 20 1 0.000088788 0.000060206 -0.000031506 21 1 -0.000145459 -0.000106742 0.000087959 22 1 0.000001262 0.000118575 0.000097230 23 1 -0.000175267 -0.000016616 -0.000040837 24 1 0.000078776 -0.000032257 -0.000008101 25 1 0.000054285 -0.000017017 -0.000091762 26 1 0.000035092 0.000112304 -0.000013481 27 1 0.000462703 -0.000067722 -0.000044295 28 1 -0.000008810 -0.000019619 0.000069942 29 1 0.000011916 -0.000039373 -0.000077366 30 1 0.000002411 0.000017742 -0.000009811 31 1 0.000005598 -0.000060691 -0.000035867 32 1 -0.000096200 0.000051181 -0.000016772 33 1 -0.000061156 0.000136260 -0.000035430 34 1 -0.000006922 -0.000007737 -0.000006678 35 1 -0.000035230 -0.000020321 -0.000012409 36 1 -0.000026451 -0.000074194 -0.000008284 37 1 -0.000023007 0.000010226 -0.000080021 38 1 -0.000103414 0.000029570 0.000115200 39 1 0.000012019 -0.000074557 -0.000042905 40 1 -0.000011354 0.000174988 -0.000011168 41 1 -0.000185933 -0.000154138 -0.000061058 42 1 0.000180251 -0.000056119 0.000089469 ------------------------------------------------------------------- Cartesian Forces: Max 0.003439992 RMS 0.000512759 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000232( 1) 3 N 2 0.000070( 2) 1 0.000215( 42) 4 C 3 0.000301( 3) 2 0.001617( 43) 1 0.000490( 82) 0 5 C 4 -0.000197( 4) 3 0.000455( 44) 2 0.000214( 83) 0 6 C 1 -0.000478( 5) 2 -0.000083( 45) 3 0.000307( 84) 0 7 C 6 -0.000013( 6) 1 0.000205( 46) 2 -0.000016( 85) 0 8 Si 7 -0.000260( 7) 6 0.001699( 47) 1 0.000605( 86) 0 9 C 8 0.000122( 8) 7 0.000274( 48) 6 0.000527( 87) 0 10 C 8 0.000065( 9) 7 -0.000864( 49) 6 -0.000482( 88) 0 11 C 8 -0.000026( 10) 7 -0.000283( 50) 6 -0.000244( 89) 0 12 Si 7 -0.000371( 11) 6 0.000834( 51) 1 0.006413( 90) 0 13 C 12 0.000057( 12) 7 -0.000920( 52) 6 -0.000177( 91) 0 14 C 12 0.000023( 13) 7 -0.000205( 53) 6 0.000166( 92) 0 15 C 12 -0.000107( 14) 7 -0.000370( 54) 6 -0.000049( 93) 0 16 C 3 0.000030( 15) 2 0.001976( 55) 1 -0.000013( 94) 0 17 H 1 0.000005( 16) 2 0.000001( 56) 3 0.000072( 95) 0 18 H 2 -0.000150( 17) 1 -0.000195( 57) 6 -0.000046( 96) 0 19 H 4 0.000120( 18) 3 -0.000124( 58) 2 0.000020( 97) 0 20 H 5 0.000092( 19) 4 -0.000017( 59) 3 -0.000111( 98) 0 21 H 7 0.000100( 20) 6 -0.000244( 60) 1 0.000257( 99) 0 22 H 9 -0.000030( 21) 8 0.000085( 61) 7 -0.000286( 100) 0 23 H 9 -0.000020( 22) 8 0.000340( 62) 7 0.000131( 101) 0 24 H 9 0.000007( 23) 8 -0.000169( 63) 7 0.000041( 102) 0 25 H 10 -0.000011( 24) 8 0.000187( 64) 7 0.000112( 103) 0 26 H 10 -0.000116( 25) 8 -0.000005( 65) 7 -0.000042( 104) 0 27 H 10 0.000364( 26) 8 -0.000305( 66) 7 0.000473( 105) 0 28 H 11 -0.000036( 27) 8 -0.000035( 67) 7 0.000120( 106) 0 29 H 11 0.000041( 28) 8 -0.000102( 68) 7 0.000111( 107) 0 30 H 11 -0.000001( 29) 8 0.000042( 69) 7 -0.000002( 108) 0 31 H 13 0.000002( 30) 12 0.000060( 70) 7 0.000127( 109) 0 32 H 13 0.000100( 31) 12 -0.000038( 71) 7 -0.000077( 110) 0 33 H 13 -0.000083( 32) 12 0.000186( 72) 7 0.000175( 111) 0 34 H 14 -0.000004( 33) 12 0.000004( 73) 7 -0.000022( 112) 0 35 H 14 0.000035( 34) 12 -0.000047( 74) 7 -0.000019( 113) 0 36 H 14 0.000001( 35) 12 0.000085( 75) 7 0.000124( 114) 0 37 H 15 0.000023( 36) 12 -0.000082( 76) 7 0.000137( 115) 0 38 H 15 0.000086( 37) 12 -0.000004( 77) 7 -0.000246( 116) 0 39 H 15 -0.000059( 38) 12 -0.000119( 78) 7 -0.000048( 117) 0 40 H 16 -0.000097( 39) 3 0.000055( 79) 2 -0.000277( 118) 0 41 H 16 -0.000137( 40) 3 -0.000032( 80) 2 0.000400( 119) 0 42 H 16 0.000208( 41) 3 0.000034( 81) 2 0.000028( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.006413316 RMS 0.000689975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 31 out of a maximum of 130 on scan point 7 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 26 27 28 30 31 Maximum step size ( 0.141) exceeded in linear search. -- Step size scaled by 0.770 Quartic linear search produced a step of 1.00000. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57700 0.00023 0.00026 0.00000 0.00026 2.57726 r2 2.53971 0.00007 -0.00034 0.00000 -0.00034 2.53937 r3 2.53403 0.00030 0.00040 0.00000 0.00040 2.53443 r4 2.58082 -0.00020 -0.00026 0.00000 -0.00026 2.58056 r5 2.65421 -0.00048 -0.00038 0.00000 -0.00038 2.65383 r6 2.89784 -0.00001 0.00008 0.00000 0.00008 2.89792 r7 3.70472 -0.00026 0.00033 0.00000 0.00033 3.70505 r8 3.58169 0.00012 -0.00018 0.00000 -0.00018 3.58151 r9 3.55854 0.00006 -0.00093 0.00000 -0.00093 3.55761 r10 3.55702 -0.00003 0.00000 0.00000 0.00000 3.55702 r11 3.69539 -0.00037 0.00048 0.00000 0.00048 3.69587 r12 3.55586 0.00006 0.00035 0.00000 0.00035 3.55621 r13 3.57553 0.00002 0.00012 0.00000 0.00012 3.57565 r14 3.56748 -0.00011 -0.00048 0.00000 -0.00048 3.56700 r15 2.82601 0.00003 -0.00003 0.00000 -0.00003 2.82598 r16 2.00572 0.00001 0.00002 0.00000 0.00002 2.00574 r17 2.02098 -0.00015 -0.00008 0.00000 -0.00008 2.02090 r18 2.01974 0.00012 0.00008 0.00000 0.00008 2.01981 r19 2.00796 0.00009 0.00000 0.00000 0.00000 2.00796 r20 2.07527 0.00010 -0.00004 0.00000 -0.00004 2.07523 r21 2.05817 -0.00003 0.00010 0.00000 0.00010 2.05827 r22 2.05260 -0.00002 -0.00013 0.00000 -0.00013 2.05248 r23 2.05592 0.00001 0.00000 0.00000 0.00000 2.05592 r24 2.05709 -0.00001 0.00021 0.00000 0.00021 2.05729 r25 2.05841 -0.00012 0.00020 0.00000 0.00020 2.05861 r26 2.04274 0.00036 -0.00042 0.00000 -0.00042 2.04232 r27 2.05656 -0.00004 -0.00001 0.00000 -0.00001 2.05655 r28 2.04917 0.00004 -0.00018 0.00000 -0.00018 2.04899 r29 2.05738 0.00000 -0.00001 0.00000 -0.00001 2.05737 r30 2.05849 0.00000 -0.00002 0.00000 -0.00002 2.05847 r31 2.04731 0.00010 -0.00022 0.00000 -0.00022 2.04709 r32 2.05287 -0.00008 0.00018 0.00000 0.00018 2.05305 r33 2.05747 0.00000 0.00000 0.00000 0.00000 2.05747 r34 2.05757 0.00003 0.00001 0.00000 0.00001 2.05758 r35 2.05114 0.00000 -0.00006 0.00000 -0.00006 2.05108 r36 2.05750 0.00002 0.00006 0.00000 0.00006 2.05756 r37 2.05086 0.00009 -0.00009 0.00000 -0.00009 2.05076 r38 2.05291 -0.00006 -0.00003 0.00000 -0.00003 2.05289 r39 2.03822 -0.00010 -0.00024 0.00000 -0.00024 2.03798 r40 2.04038 -0.00014 0.00013 0.00000 0.00013 2.04051 r41 2.03672 0.00021 0.00013 0.00000 0.00013 2.03684 a1 2.12073 0.00021 0.00001 0.00000 0.00001 2.12074 a2 2.08000 0.00162 -0.00002 0.00000 -0.00002 2.07998 a3 2.12055 0.00045 -0.00002 0.00000 -0.00002 2.12053 a4 2.11920 -0.00008 0.00000 0.00000 0.00000 2.11920 a5 2.13350 0.00021 0.00007 0.00000 0.00007 2.13357 a6 2.05729 0.00170 -0.00066 0.00000 -0.00066 2.05663 a7 2.02908 0.00027 0.00086 0.00000 0.00086 2.02995 a8 1.87305 -0.00086 -0.00050 0.00000 -0.00050 1.87255 a9 1.93220 -0.00028 0.00105 0.00000 0.00105 1.93325 a10 1.98950 0.00083 -0.00025 0.00000 -0.00025 1.98926 a11 1.97556 -0.00092 0.00059 0.00000 0.00059 1.97615 a12 1.91009 -0.00020 0.00107 0.00000 0.00107 1.91116 a13 1.93564 -0.00037 -0.00004 0.00000 -0.00004 1.93560 a14 2.09165 0.00198 0.00133 0.00000 0.00133 2.09297 a15 2.05601 0.00000 -0.00006 0.00000 -0.00006 2.05595 a16 2.12473 -0.00020 -0.00027 0.00000 -0.00027 2.12446 a17 2.04145 -0.00012 -0.00021 0.00000 -0.00021 2.04124 a18 2.04733 -0.00002 0.00018 0.00000 0.00018 2.04751 a19 1.82663 -0.00024 0.00002 0.00000 0.00002 1.82666 a20 1.85140 0.00008 -0.00096 0.00000 -0.00096 1.85044 a21 1.99413 0.00034 0.00132 0.00000 0.00132 1.99546 a22 1.98894 -0.00017 -0.00034 0.00000 -0.00034 1.98860 a23 1.89243 0.00019 -0.00049 0.00000 -0.00049 1.89194 a24 1.93866 -0.00001 -0.00367 0.00000 -0.00367 1.93499 a25 2.01068 -0.00031 0.00384 0.00000 0.00384 2.01451 a26 1.90833 -0.00003 -0.00032 0.00000 -0.00032 1.90801 a27 1.99037 -0.00010 0.00092 0.00000 0.00092 1.99128 a28 1.94081 0.00004 -0.00054 0.00000 -0.00054 1.94027 a29 1.86673 0.00006 -0.00015 0.00000 -0.00015 1.86658 a30 2.00764 -0.00004 0.00155 0.00000 0.00155 2.00919 a31 1.95910 0.00019 -0.00126 0.00000 -0.00126 1.95785 a32 1.90045 0.00000 -0.00127 0.00000 -0.00127 1.89918 a33 1.92461 -0.00005 0.00067 0.00000 0.00067 1.92528 a34 2.03047 0.00008 0.00082 0.00000 0.00082 2.03129 a35 1.89316 -0.00008 -0.00014 0.00000 -0.00014 1.89302 a36 2.00380 0.00000 0.00113 0.00000 0.00113 2.00493 a37 1.95398 -0.00012 -0.00108 0.00000 -0.00108 1.95290 a38 1.90054 0.00005 -0.00034 0.00000 -0.00034 1.90020 a39 1.90369 -0.00003 0.00016 0.00000 0.00016 1.90385 a40 1.89930 0.00003 0.00018 0.00000 0.00018 1.89948 d1 -0.01220 0.00049 0.00025 0.00000 0.00025 -0.01194 d2 0.01081 0.00021 0.00011 0.00000 0.00011 0.01091 d3 -0.00099 0.00031 -0.00058 0.00000 -0.00058 -0.00156 d4 3.12419 -0.00002 -0.00136 0.00000 -0.00136 3.12283 d6 5.64778 0.00053 0.00630 0.00000 0.00630 5.65409 d7 3.63214 -0.00048 0.00932 0.00000 0.00932 3.64146 d8 1.47782 -0.00024 0.00715 0.00000 0.00715 1.48497 d10 3.28899 -0.00018 -0.00367 0.00000 -0.00367 3.28532 d11 1.26318 0.00017 -0.00316 0.00000 -0.00316 1.26002 d12 5.40408 -0.00005 -0.00344 0.00000 -0.00344 5.40064 d13 3.11037 -0.00001 -0.00420 0.00000 -0.00420 3.10616 d14 3.11942 0.00007 0.00011 0.00000 0.00011 3.11954 d15 3.14367 -0.00005 -0.00026 0.00000 -0.00026 3.14341 d16 3.15496 0.00002 0.00034 0.00000 0.00034 3.15530 d17 3.15443 -0.00011 0.00069 0.00000 0.00069 3.15512 d18 4.85950 0.00026 0.00114 0.00000 0.00114 4.86064 d19 3.35174 -0.00029 -0.00817 0.00000 -0.00817 3.34356 d20 1.31289 0.00013 -0.00861 0.00000 -0.00861 1.30428 d21 5.38469 0.00004 -0.00941 0.00000 -0.00941 5.37528 d22 2.98051 0.00011 0.04538 0.00000 0.04538 3.02589 d23 0.93774 -0.00004 0.04819 0.00000 0.04819 0.98593 d24 5.07409 0.00047 0.04775 0.00000 0.04775 5.12183 d25 3.14394 0.00012 0.00254 0.00000 0.00254 3.14647 d26 1.04987 0.00011 0.00218 0.00000 0.00218 1.05205 d27 5.20362 0.00000 0.00193 0.00000 0.00193 5.20556 d28 3.15317 0.00013 -0.01257 0.00000 -0.01257 3.14060 d29 1.08240 -0.00008 -0.01350 0.00000 -0.01350 1.06890 d30 5.19339 0.00018 -0.01378 0.00000 -0.01378 5.17961 d31 3.05241 -0.00002 -0.01686 0.00000 -0.01686 3.03555 d32 1.01194 -0.00002 -0.01653 0.00000 -0.01653 0.99541 d33 5.16066 0.00012 -0.01820 0.00000 -0.01820 5.14245 d34 3.24640 0.00014 -0.02905 0.00000 -0.02905 3.21735 d35 1.16260 -0.00025 -0.03028 0.00000 -0.03028 1.13232 d36 5.30268 -0.00005 -0.02989 0.00000 -0.02989 5.27279 d37 0.69350 -0.00028 -0.05436 0.00000 -0.05436 0.63915 d38 4.86906 0.00040 -0.05360 0.00000 -0.05360 4.81546 d39 2.77258 0.00003 -0.05546 0.00000 -0.05546 2.71713 d5 6.83924 0.00060 0.00013 0.00000 0.00013 6.83937 d9 2.87979 0.00641 0.00000 0.00000 0.00000 2.87979 Item Value Threshold Converged? Maximum Force 0.001976 0.002500 YES RMS Force 0.000367 0.001667 YES Maximum Displacement 0.055459 0.010000 NO RMS Displacement 0.012964 0.006667 NO Predicted change in Energy=-1.322499D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.363829( 1) 3 3 N 2 1.343776( 2) 1 121.509( 42) 4 4 C 3 1.341163( 3) 2 119.174( 43) 1 -0.684( 82) 0 5 5 C 4 1.365574( 4) 3 121.497( 44) 2 0.625( 83) 0 6 6 C 1 1.404345( 5) 2 121.421( 45) 3 -0.090( 84) 0 7 7 C 6 1.533515( 6) 1 122.244( 46) 2 178.925( 85) 0 8 8 Si 7 1.960626( 7) 6 117.836( 47) 1 391.867( 86) 0 9 9 C 8 1.895253( 8) 7 116.307( 48) 6 323.955( 87) 0 10 10 C 8 1.882605( 9) 7 107.289( 49) 6 208.640( 88) 0 11 11 C 8 1.882295( 10) 7 110.767( 50) 6 85.082( 89) 0 12 12 Si 7 1.955773( 11) 6 113.976( 51) 1 165.000( 90) 0 13 13 C 12 1.881864( 12) 7 113.225( 52) 6 188.235( 91) 0 14 14 C 12 1.892152( 13) 7 109.501( 53) 6 72.194( 92) 0 15 15 C 12 1.887573( 14) 7 110.902( 54) 6 309.434( 93) 0 16 16 C 3 1.495443( 15) 2 119.918( 55) 1 177.970( 94) 0 17 17 H 1 1.061391( 16) 2 117.797( 56) 3 178.736( 95) 0 18 18 H 2 1.069415( 17) 1 121.722( 57) 6 180.104( 96) 0 19 19 H 4 1.068840( 18) 3 116.955( 58) 2 180.785( 97) 0 20 20 H 5 1.062566( 19) 4 117.314( 59) 3 180.775( 98) 0 21 21 H 7 1.098167( 20) 6 104.660( 60) 1 278.494( 99) 0 22 22 H 9 1.089189( 21) 8 106.023( 61) 7 191.572(100) 0 23 23 H 9 1.086123( 22) 8 114.331( 62) 7 74.730(101) 0 24 24 H 9 1.087944( 23) 8 113.938( 63) 7 307.981(102) 0 25 25 H 10 1.088672( 24) 8 108.400( 64) 7 173.371(103) 0 26 26 H 10 1.089370( 25) 8 110.867( 65) 7 56.490(104) 0 27 27 H 10 1.080751( 26) 8 115.423( 66) 7 293.460(105) 0 28 28 H 11 1.088280( 27) 8 109.321( 67) 7 180.279(106) 0 29 29 H 11 1.084281( 28) 8 114.092( 68) 7 60.278(107) 0 30 30 H 11 1.088716( 29) 8 111.169( 69) 7 298.256(108) 0 31 31 H 13 1.089296( 30) 12 106.947( 70) 7 179.943(109) 0 32 32 H 13 1.083276( 31) 12 115.118( 71) 7 61.243(110) 0 33 33 H 13 1.086426( 32) 12 112.176( 72) 7 296.770(111) 0 34 34 H 14 1.088766( 33) 12 108.815( 73) 7 173.924(112) 0 35 35 H 14 1.088826( 34) 12 110.310( 74) 7 57.033(113) 0 36 36 H 14 1.085387( 35) 12 116.385( 75) 7 294.641(114) 0 37 37 H 15 1.088814( 36) 12 108.462( 76) 7 184.341(115) 0 38 38 H 15 1.085218( 37) 12 114.874( 77) 7 64.877(116) 0 39 39 H 15 1.086341( 38) 12 111.893( 78) 7 302.108(117) 0 40 40 H 16 1.078453( 39) 3 108.873( 79) 2 36.620(118) 0 41 41 H 16 1.079793( 40) 3 109.082( 80) 2 275.905(119) 0 42 42 H 16 1.077852( 41) 3 108.832( 81) 2 155.680(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.363829 3 7 0 1.145644 0.000000 2.066135 4 6 0 2.314999 -0.013983 1.409530 5 6 0 2.367038 -0.015493 0.044948 6 6 0 1.198407 0.001875 -0.732121 7 6 0 1.220598 -0.022420 -2.265283 8 14 0 -0.248726 0.861196 -3.216262 9 6 0 -1.962356 0.736310 -2.416349 10 6 0 -0.464412 -0.027186 -4.862002 11 6 0 0.097663 2.700242 -3.418649 12 14 0 2.952688 0.447389 -3.042580 13 6 0 2.896097 0.651606 -4.912475 14 6 0 4.176338 -0.968049 -2.760701 15 6 0 3.605144 2.059441 -2.308740 16 6 0 1.104554 0.045910 3.560309 17 1 0 -0.938683 -0.020706 -0.494972 18 1 0 -0.909645 -0.003077 1.926131 19 1 0 3.203801 -0.026548 2.003071 20 1 0 3.328733 -0.039707 -0.406277 21 1 0 1.079637 -1.079199 -2.528565 22 1 0 -2.670200 1.088692 -3.165425 23 1 0 -2.097035 1.371226 -1.545484 24 1 0 -2.261819 -0.280353 -2.170705 25 1 0 -1.350354 0.370820 -5.353841 26 1 0 -0.641478 -1.091038 -4.708400 27 1 0 0.357677 0.075637 -5.555991 28 1 0 -0.733129 3.167461 -3.943859 29 1 0 0.997808 2.921823 -3.981060 30 1 0 0.181889 3.193213 -2.451598 31 1 0 3.903970 0.910916 -5.234211 32 1 0 2.238439 1.434724 -5.269824 33 1 0 2.632371 -0.273071 -5.418186 34 1 0 5.101276 -0.743081 -3.289179 35 1 0 3.788271 -1.893078 -3.184101 36 1 0 4.445429 -1.174896 -1.729745 37 1 0 4.528450 2.323146 -2.822044 38 1 0 3.834829 2.018498 -1.248898 39 1 0 2.912386 2.882602 -2.459172 40 1 0 0.265113 -0.537250 3.904293 41 1 0 1.008712 1.073008 3.879428 42 1 0 2.016326 -0.379702 3.946687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363829 0.000000 3 N 2.362502 1.343776 0.000000 4 C 2.710386 2.315492 1.341163 0.000000 5 C 2.367516 2.709715 2.361619 1.365574 0.000000 6 C 1.404345 2.414372 2.798755 2.415305 1.403509 7 C 2.573299 3.828944 4.332125 3.834323 2.579058 8 Si 3.338842 4.666986 5.530791 5.360651 4.271569 9 C 3.198708 4.322353 5.504042 5.787577 5.036551 10 C 4.884207 6.243187 7.112812 6.859840 5.665281 11 C 4.357523 5.492990 6.202615 5.966147 4.951948 12 Si 4.263311 5.323060 5.437328 4.521150 3.176488 13 C 5.739719 6.942907 7.224242 6.383449 5.030006 14 C 5.099057 5.949005 5.781053 4.665366 3.471684 15 C 4.750646 5.543115 5.424940 4.448493 3.373145 16 C 3.727995 2.458998 1.495443 2.468728 3.735693 17 H 1.061391 2.082473 3.302138 3.770095 3.349527 18 H 2.130128 1.069415 2.060054 3.265781 3.778314 19 H 3.778537 3.267060 2.059294 1.068840 2.129446 20 H 3.353670 3.770320 3.298527 2.079777 1.062566 21 H 2.953629 4.181030 4.720201 4.262557 3.067872 22 H 4.281955 5.369298 6.566212 6.855532 6.074496 23 H 2.943865 3.839520 5.043711 5.487892 4.937653 24 H 3.147440 4.205633 5.444283 5.816897 5.138637 25 H 5.533947 6.862073 7.837318 7.702341 6.566214 26 H 4.875540 6.202727 7.090733 6.879670 5.727328 27 H 5.568005 6.929470 7.663121 7.235856 5.951164 28 H 5.111194 6.224294 7.048590 6.933357 5.970998 29 H 5.038007 6.172561 6.717699 6.277931 5.168304 30 H 4.029892 4.978673 5.615635 5.453859 4.615563 31 H 6.593005 7.720420 7.857047 6.893443 5.575833 32 H 5.902549 7.146635 7.554398 6.835085 5.510578 33 H 6.029982 7.280087 7.635443 6.839996 5.475635 34 H 6.115054 6.944471 6.699148 5.511151 4.372853 35 H 5.298419 6.214371 6.175128 5.177158 3.996496 36 H 4.912661 5.541879 5.165043 3.967556 2.968747 37 H 5.819605 6.589795 6.382373 5.316743 4.284925 38 H 4.509988 5.060295 4.721811 3.675337 2.822334 39 H 4.779008 5.604170 5.648821 4.869695 3.868718 40 H 3.949990 2.610149 2.107794 3.271037 4.425479 41 H 4.149555 2.914976 2.111427 2.998055 4.211071 42 H 4.448155 3.298621 2.106831 2.580722 3.934364 6 7 8 9 10 6 C 0.000000 7 C 1.533515 0.000000 8 Si 3.000598 1.960626 0.000000 9 C 3.656014 3.275620 1.895253 0.000000 10 C 4.452160 3.095518 1.882605 2.967824 0.000000 11 C 3.963617 3.162930 1.882295 3.017501 3.136567 12 Si 2.934996 1.955773 3.232716 4.963194 3.900268 13 C 4.558471 3.204564 3.579242 5.462818 3.428750 14 C 3.731482 3.142618 4.809871 6.380202 5.180468 15 C 3.537186 3.165769 4.136629 5.723575 5.237789 16 C 4.293682 5.827148 6.958302 6.753001 8.567514 17 H 2.150326 2.792221 2.942654 2.304923 4.392713 18 H 3.392671 4.701730 5.256233 4.529020 6.802761 19 H 3.391709 4.706587 6.320560 6.841228 7.783638 20 H 2.155503 2.810772 4.637441 5.712987 5.851632 21 H 2.100009 1.098167 2.450023 3.544346 2.989272 22 H 4.697687 4.145255 2.432669 1.089189 2.998175 23 H 3.660140 3.669749 2.543202 1.086123 3.952253 24 H 3.757970 3.493236 2.539462 1.087944 3.246204 25 H 5.290803 4.037775 2.454240 3.022745 1.088672 26 H 4.515576 3.252398 2.488362 3.215186 1.089370 27 H 4.897140 3.403382 2.541487 3.959342 1.080751 28 H 4.905816 4.100001 2.466353 3.123264 3.334810 29 H 4.372865 3.414981 2.526845 3.998419 3.407462 30 H 3.764911 3.384365 2.491675 3.261197 4.074153 31 H 5.330595 4.109275 4.617302 6.510347 4.483452 32 H 4.870880 3.490922 3.275980 5.126089 3.099823 33 H 4.908263 3.463629 3.799441 5.580447 3.155926 34 H 4.725028 4.077668 5.585835 7.269479 5.827792 35 H 4.038619 3.307043 4.887168 6.369681 4.937836 36 H 3.594884 3.466199 5.328274 6.721893 5.935892 37 H 4.565661 4.093110 5.011399 6.694266 5.883380 38 H 3.359248 3.468802 4.678172 6.050975 5.976857 39 H 3.770811 3.367327 3.827780 5.326492 5.063914 40 H 4.760045 6.264317 7.274750 6.821589 8.811373 41 H 4.738111 6.245184 7.209357 6.969750 8.932699 42 H 4.765065 6.272910 7.614338 7.587069 9.158129 11 12 13 14 15 11 C 0.000000 12 Si 3.656220 0.000000 13 C 3.776196 1.881864 0.000000 14 C 5.524929 1.892152 2.982017 0.000000 15 C 3.734293 1.887573 3.043712 3.113876 0.000000 16 C 7.534265 6.868401 8.681276 7.100643 6.689768 17 H 4.126192 4.674632 5.888282 5.674013 5.316308 18 H 6.073654 6.309408 7.853586 6.983179 6.524679 19 H 6.817517 5.074079 6.955527 4.952350 4.806677 20 H 5.198223 2.707170 4.579400 2.669001 2.846435 21 H 4.005084 2.470426 3.460959 3.107378 4.034547 22 H 3.212831 5.660674 5.850375 7.160242 6.407512 23 H 3.176748 5.347381 6.065134 6.804717 5.794053 24 H 4.001058 5.336746 5.915229 6.501606 6.317827 25 H 3.356773 4.885075 4.278550 6.249901 6.056487 26 H 4.072295 4.249675 3.948783 5.198077 5.806692 27 H 3.394759 3.631737 2.681311 4.846142 5.002615 28 H 1.088280 4.668655 4.520954 6.527263 4.766753 29 H 1.084281 3.290156 3.102406 5.169471 3.215363 30 H 1.088716 3.945394 4.458991 5.776440 3.608950 31 H 4.581040 2.433730 1.089296 3.118164 3.157022 32 H 3.100211 2.538818 1.083276 3.977998 3.320568 33 H 4.389018 2.503031 1.086426 3.151040 4.006937 34 H 6.075309 2.468696 3.072956 1.088766 3.324726 35 H 5.896964 2.489179 3.202915 1.088826 4.052431 36 H 6.064006 2.565857 3.983254 1.085387 3.391497 37 H 4.486649 2.459701 3.135048 3.310545 1.088814 38 H 4.374815 2.542411 4.021369 3.364764 1.085218 39 H 2.979349 2.504446 3.316068 4.063989 1.086341 40 H 8.008425 7.513429 9.277437 7.739858 7.516674 41 H 7.532584 7.216969 9.002075 7.634859 6.782915 42 H 8.210695 7.100050 8.962273 7.071128 6.899575 16 17 18 19 20 16 C 0.000000 17 H 4.541426 0.000000 18 H 2.594211 2.421341 0.000000 19 H 2.614781 4.837399 4.114233 0.000000 20 H 4.548418 4.268380 4.837905 2.412621 0.000000 21 H 6.192001 3.054427 4.995958 5.114282 3.262375 22 H 7.782780 3.370496 5.496859 7.903228 6.698761 23 H 6.170555 2.093521 3.917999 6.530305 5.720795 24 H 6.654579 2.150857 4.323115 6.881702 5.867315 25 H 9.251713 4.891970 7.302877 8.661546 6.822080 26 H 8.527181 4.357398 6.728490 7.807891 5.947784 27 H 9.146891 5.225298 7.589101 8.077765 5.946430 28 H 8.332688 4.701221 6.673848 7.814544 6.268903 29 H 8.071835 4.955935 6.862093 7.026317 5.194512 30 H 6.848347 3.925984 5.529216 6.272392 4.953558 31 H 9.269765 6.839561 8.676219 7.331257 4.954143 32 H 9.010313 5.917060 7.984953 7.480792 5.197767 33 H 9.113141 6.087212 8.158294 7.447306 5.065433 34 H 7.969428 6.694066 7.992387 5.667605 3.456555 35 H 7.513260 5.751633 7.194234 5.543672 3.370826 36 H 6.374675 5.643180 6.589037 4.098080 2.070564 37 H 7.592318 6.387367 7.584811 5.527884 3.585851 38 H 5.871454 5.245300 6.056204 3.893034 2.280866 39 H 6.895594 5.207496 6.493531 5.334762 3.595499 40 H 1.078453 4.590149 2.361889 3.537139 5.311716 41 H 1.079793 4.911612 2.941670 3.090009 4.998789 42 H 1.077852 5.346896 3.575724 2.304877 4.559200 21 22 23 24 25 21 H 0.000000 22 H 4.377970 0.000000 23 H 4.130651 1.741423 0.000000 24 H 3.454207 1.740841 1.773632 0.000000 25 H 3.998699 2.654524 4.007734 3.374485 0.000000 26 H 2.777419 3.353761 4.264438 3.118110 1.748178 27 H 3.319666 3.988624 4.877328 4.295189 1.745098 28 H 4.829420 2.946096 3.292249 4.167539 3.192212 29 H 4.257302 4.180899 4.232545 4.914924 3.729076 30 H 4.366393 3.615657 3.055189 4.256322 4.328589 31 H 4.388387 6.894287 7.059084 6.987213 5.283364 32 H 3.895785 5.351913 5.715863 5.726984 3.744114 33 H 3.377978 5.920016 6.329994 5.873608 4.034952 34 H 4.106713 7.985396 7.702367 7.461921 6.864921 35 H 2.903244 7.113590 6.926585 6.342826 6.019840 36 H 3.460611 7.603762 7.022858 6.780990 7.008168 37 H 4.853493 7.311796 6.814163 7.301383 6.691929 38 H 4.338705 6.844927 5.974441 6.580544 6.815536 39 H 4.365737 5.906114 5.311628 6.071235 5.732287 40 H 6.506828 7.825641 6.238757 6.584601 9.441788 41 H 6.760133 7.947616 6.258136 7.009427 9.555705 42 H 6.579937 8.643024 7.081627 7.465580 9.919558 26 27 28 29 30 26 H 0.000000 27 H 1.754380 0.000000 28 H 4.327555 3.653519 0.000000 29 H 4.395376 3.315260 1.748675 0.000000 30 H 4.911812 4.403116 1.750647 1.754602 0.000000 31 H 4.994536 3.657517 5.315985 3.749655 5.177422 32 H 3.871510 2.338007 3.686568 2.326272 3.906927 33 H 3.448326 2.305389 5.033636 3.865808 5.178863 34 H 5.925747 5.320758 7.054164 5.545149 6.355810 35 H 4.752834 4.612014 6.828568 5.621841 6.277970 36 H 5.895425 5.737047 7.111669 5.808410 6.146481 37 H 6.476353 5.470019 5.445691 3.763930 4.448240 38 H 6.455594 5.866545 5.426709 4.040965 4.021245 39 H 5.786086 4.898559 3.946546 2.446077 2.748117 40 H 8.677965 9.480567 8.735837 8.641807 7.370253 41 H 9.008719 9.510295 8.283994 8.074993 6.727615 42 H 9.081875 9.657087 9.077587 8.647927 7.554399 31 32 33 34 35 31 H 0.000000 32 H 1.746321 0.000000 33 H 1.747180 1.758908 0.000000 34 H 2.820000 4.106291 3.293793 0.000000 35 H 3.475445 4.222142 2.991933 1.748575 0.000000 36 H 4.114010 4.920679 4.207739 1.745977 1.750084 37 H 2.864074 3.467718 4.132240 3.154060 4.295986 38 H 4.136936 4.365444 4.907153 3.659639 4.364356 39 H 3.545649 3.232696 4.335025 4.315754 4.909156 40 H 9.942370 9.588906 9.621970 8.670460 8.030955 41 H 9.563849 9.238608 9.533825 8.451993 8.149666 42 H 9.461384 9.396040 9.385719 7.874435 7.501882 36 37 38 39 40 36 H 0.000000 37 H 3.665557 0.000000 38 H 3.286611 1.746055 0.000000 39 H 4.398361 1.748236 1.749954 0.000000 40 H 7.044432 8.461768 6.769793 7.693967 0.000000 41 H 6.951756 7.672101 5.931325 6.861228 1.773834 42 H 6.225332 7.709207 6.004367 7.244348 1.758797 41 42 41 H 0.000000 42 H 1.769231 0.000000 Interatomic angles: C1-C2-N3=121.5093 C2-N3-C4=119.1743 N3-C4-C5=121.4975 C2-C1-C6=121.4212 C1-C6-C7=122.2445 C6-C7-Si8=117.836 C7-Si8-C9=116.3073 C7-Si8-C10=107.2895 C9-Si8-C10=103.5489 C7-Si8-C11=110.7669 C9-Si8-C11=106.0306 C10-Si8-C11=112.8386 C6-C7-Si12=113.9761 Si8-C7-Si12=111.2643 C7-Si12-C13=113.2251 C7-Si12-C14=109.5015 C13-Si12-C14=104.3977 C7-Si12-C15=110.9017 C13-Si12-C15=107.6991 C14-Si12-C15=110.9414 C2-N3-C16=119.9185 C4-N3-C16=120.8933 C2-C1-H17=117.7971 C6-C1-H17=120.7711 C1-C2-H18=121.7224 N3-C2-H18=116.7681 N3-C4-H19=116.9546 C5-C4-H19=121.5477 C4-C5-H20=117.3137 C6-C7-H21=104.6598 Si8-C7-H21=102.7803 Si12-C7-H21=104.4514 Si8-C9-H22=106.0226 Si8-C9-H23=114.3312 H22-C9-H23=106.3632 Si8-C9-H24=113.9382 H22-C9-H24=106.1843 H23-C9-H24=109.3356 Si8-C10-H25=108.4002 Si8-C10-H26=110.8669 H25-C10-H26=106.7654 Si8-C10-H27=115.4232 H25-C10-H27=107.1054 H26-C10-H27=107.884 Si8-C11-H28=109.321 Si8-C11-H29=114.0922 H28-C11-H29=107.1993 Si8-C11-H30=111.1695 H28-C11-H30=107.0578 H29-C11-H30=107.6963 Si12-C13-H31=106.9473 Si12-C13-H32=115.1182 H31-C13-H32=106.9894 Si12-C13-H33=112.1764 H31-C13-H33=106.8416 H32-C13-H33=108.3224 Si12-C14-H34=108.8148 Si12-C14-H35=110.3104 H34-C14-H35=106.8323 Si12-C14-H36=116.3845 H34-C14-H36=106.8466 H35-C14-H36=107.2064 Si12-C15-H37=108.4621 Si12-C15-H38=114.8738 H37-C15-H38=106.8622 Si12-C15-H39=111.8929 H37-C15-H39=106.9754 H38-C15-H39=107.3851 N3-C16-H40=108.8733 N3-C16-H41=109.0824 H40-C16-H41=110.5482 N3-C16-H42=108.8324 H40-C16-H42=109.304 H41-C16-H42=110.166 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.723064 1.209656 -0.381723 2 6 0 -3.075409 1.190096 -0.206199 3 7 0 -3.739724 0.041158 0.004426 4 6 0 -3.057673 -1.113366 0.028860 5 6 0 -1.703315 -1.145690 -0.142789 6 6 0 -0.963314 0.029041 -0.348322 7 6 0 0.554487 0.026354 -0.567267 8 14 0 1.568036 1.595765 0.027479 9 6 0 0.711087 3.274336 -0.172575 10 6 0 3.081559 1.738123 -1.083010 11 6 0 2.010934 1.452343 1.851296 12 14 0 1.433138 -1.633753 -0.022232 13 6 0 3.311523 -1.528691 -0.067445 14 6 0 1.008937 -3.006609 -1.253312 15 6 0 0.927562 -2.119299 1.730358 16 6 0 -5.216662 0.065520 0.237686 17 1 0 -1.261161 2.147653 -0.564362 18 1 0 -3.658836 2.085963 -0.232334 19 1 0 -3.622919 -2.006775 0.186140 20 1 0 -1.232023 -2.097830 -0.123806 21 1 0 0.677994 0.056471 -1.658051 22 1 0 1.478589 4.026677 0.004218 23 1 0 -0.075943 3.464092 0.551470 24 1 0 0.330587 3.459036 -1.174936 25 1 0 3.594771 2.668731 -0.846812 26 1 0 2.789787 1.797390 -2.130905 27 1 0 3.805723 0.941922 -0.984650 28 1 0 2.567531 2.336059 2.157238 29 1 0 2.621829 0.589449 2.091891 30 1 0 1.116712 1.407825 2.470721 31 1 0 3.691556 -2.498065 0.252637 32 1 0 3.746461 -0.785479 0.589786 33 1 0 3.688682 -1.358835 -1.072045 34 1 0 1.587307 -3.894273 -1.002408 35 1 0 1.300952 -2.714367 -2.260716 36 1 0 -0.031956 -3.311166 -1.296361 37 1 0 1.495738 -3.001386 2.021243 38 1 0 -0.122102 -2.367234 1.850491 39 1 0 1.161404 -1.339851 2.450021 40 1 0 -5.654985 0.832270 -0.381207 41 1 0 -5.405919 0.266808 1.281533 42 1 0 -5.628069 -0.892227 -0.036597 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5616253 0.3011496 0.2258527 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1418.2894440682 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65620253 A.U. after 11 cycles Convg = 0.3603D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000291789 -0.003150228 -0.000415890 2 6 0.000209418 -0.000039932 0.000178210 3 7 -0.001497717 0.000205735 -0.000044730 4 6 0.000268135 -0.000035578 -0.000119247 5 6 0.000115224 0.000025461 0.000325675 6 6 -0.000043885 0.003166885 0.000117909 7 6 -0.000783107 0.002105931 -0.000019047 8 14 0.000298365 -0.000585824 -0.000302889 9 6 -0.000058930 0.000272826 0.000021688 10 6 -0.000579048 -0.000037884 0.000086009 11 6 0.000006661 0.000022696 0.000229649 12 14 0.000348296 -0.001527432 0.000049330 13 6 -0.000123923 -0.000366729 0.000061131 14 6 0.000064000 0.000024664 0.000039406 15 6 0.000035968 -0.000044660 0.000050175 16 6 0.000902517 -0.000148978 0.000045353 17 1 0.000058931 -0.000031732 0.000045538 18 1 0.000095099 0.000042953 -0.000184307 19 1 0.000077902 0.000009152 0.000143705 20 1 0.000103181 0.000096870 -0.000022545 21 1 -0.000095018 -0.000108003 0.000081260 22 1 -0.000017880 0.000119752 0.000098218 23 1 -0.000210450 0.000071051 -0.000103039 24 1 0.000137043 -0.000042193 0.000023725 25 1 0.000049478 -0.000040063 -0.000127472 26 1 0.000106916 0.000146860 -0.000041138 27 1 0.000681897 -0.000058579 -0.000079648 28 1 -0.000008640 -0.000031139 0.000067257 29 1 0.000038812 -0.000058388 -0.000095229 30 1 0.000008924 0.000035102 -0.000012458 31 1 0.000010228 -0.000057188 -0.000050968 32 1 -0.000169711 0.000070469 -0.000022148 33 1 -0.000128673 0.000144477 -0.000064008 34 1 -0.000006465 -0.000019637 -0.000015857 35 1 -0.000015561 -0.000027236 -0.000008876 36 1 -0.000046215 -0.000070204 0.000005593 37 1 -0.000015787 0.000020312 -0.000076316 38 1 -0.000126589 -0.000004489 0.000154378 39 1 0.000023988 -0.000085125 -0.000037644 40 1 -0.000037877 0.000218080 -0.000010602 41 1 -0.000196297 -0.000190381 -0.000073788 42 1 0.000229002 -0.000037675 0.000103636 ------------------------------------------------------------------- Cartesian Forces: Max 0.003166885 RMS 0.000515097 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000341( 1) 3 N 2 0.000151( 2) 1 0.000664( 42) 4 C 3 0.000331( 3) 2 0.002219( 43) 1 0.000651( 82) 0 5 C 4 -0.000295( 4) 3 0.000635( 44) 2 0.000259( 83) 0 6 C 1 -0.000540( 5) 2 0.000162( 45) 3 0.000887( 84) 0 7 C 6 0.000083( 6) 1 0.000457( 46) 2 0.000344( 85) 0 8 Si 7 -0.000309( 7) 6 0.003375( 47) 1 0.001149( 86) 0 9 C 8 0.000125( 8) 7 0.000841( 48) 6 0.000901( 87) 0 10 C 8 0.000107( 9) 7 -0.001277( 49) 6 -0.001134( 88) 0 11 C 8 -0.000043( 10) 7 -0.000416( 50) 6 -0.000204( 89) 0 12 Si 7 -0.000633( 11) 6 0.001974( 51) 1 0.006331( 90) 0 13 C 12 0.000065( 12) 7 -0.001779( 52) 6 -0.000060( 91) 0 14 C 12 0.000069( 13) 7 -0.000291( 53) 6 0.000188( 92) 0 15 C 12 -0.000091( 14) 7 -0.000543( 54) 6 0.000097( 93) 0 16 C 3 0.000035( 15) 2 0.002355( 55) 1 0.000247( 94) 0 17 H 1 -0.000073( 16) 2 -0.000026( 56) 3 -0.000059( 95) 0 18 H 2 -0.000178( 17) 1 -0.000216( 57) 6 -0.000073( 96) 0 19 H 4 0.000144( 18) 3 -0.000154( 58) 2 -0.000019( 97) 0 20 H 5 0.000101( 19) 4 -0.000045( 59) 3 -0.000177( 98) 0 21 H 7 0.000097( 20) 6 -0.000226( 60) 1 0.000157( 99) 0 22 H 9 -0.000017( 21) 8 0.000117( 61) 7 -0.000285( 100) 0 23 H 9 -0.000015( 22) 8 0.000334( 62) 7 0.000341( 101) 0 24 H 9 0.000007( 23) 8 -0.000256( 63) 7 0.000140( 102) 0 25 H 10 0.000003( 24) 8 0.000268( 64) 7 0.000112( 103) 0 26 H 10 -0.000167( 25) 8 0.000030( 65) 7 -0.000158( 104) 0 27 H 10 0.000564( 26) 8 -0.000504( 66) 7 0.000570( 105) 0 28 H 11 -0.000039( 27) 8 -0.000057( 67) 7 0.000111( 106) 0 29 H 11 0.000070( 28) 8 -0.000153( 68) 7 0.000112( 107) 0 30 H 11 0.000006( 29) 8 0.000078( 69) 7 0.000004( 108) 0 31 H 13 0.000011( 30) 12 0.000088( 70) 7 0.000125( 109) 0 32 H 13 0.000161( 31) 12 -0.000076( 71) 7 -0.000154( 110) 0 33 H 13 -0.000062( 32) 12 0.000236( 72) 7 0.000297( 111) 0 34 H 14 -0.000002( 33) 12 0.000019( 73) 7 -0.000047( 112) 0 35 H 14 0.000032( 34) 12 -0.000005( 74) 7 -0.000010( 113) 0 36 H 14 0.000007( 35) 12 0.000046( 75) 7 0.000149( 114) 0 37 H 15 0.000028( 36) 12 -0.000057( 76) 7 0.000137( 115) 0 38 H 15 0.000124( 37) 12 -0.000090( 77) 7 -0.000279( 116) 0 39 H 15 -0.000075( 38) 12 -0.000113( 78) 7 -0.000048( 117) 0 40 H 16 -0.000092( 39) 3 0.000058( 79) 2 -0.000385( 118) 0 41 H 16 -0.000185( 40) 3 -0.000029( 80) 2 0.000412( 119) 0 42 H 16 0.000246( 41) 3 0.000036( 81) 2 0.000120( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.006331478 RMS 0.000825309 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 32 out of a maximum of 130 on scan point 7 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 28 31 32 Eigenvalues --- -0.00005 0.00087 0.00235 0.00326 0.00417 Eigenvalues --- 0.00589 0.00766 0.02091 0.03577 0.03963 Eigenvalues --- 0.04205 0.06771 0.07561 0.07654 0.07771 Eigenvalues --- 0.07854 0.07992 0.08082 0.08112 0.08261 Eigenvalues --- 0.08429 0.08624 0.08722 0.09179 0.09531 Eigenvalues --- 0.09698 0.10714 0.12936 0.13300 0.15750 Eigenvalues --- 0.16792 0.17567 0.17813 0.18323 0.18494 Eigenvalues --- 0.18673 0.19306 0.19603 0.19866 0.20113 Eigenvalues --- 0.20482 0.20596 0.21263 0.21779 0.22211 Eigenvalues --- 0.23053 0.24294 0.26019 0.26813 0.28277 Eigenvalues --- 0.29929 0.30112 0.30201 0.30616 0.31109 Eigenvalues --- 0.31422 0.31467 0.31728 0.32273 0.32448 Eigenvalues --- 0.32582 0.32815 0.33127 0.33572 0.33720 Eigenvalues --- 0.33768 0.34104 0.34235 0.34440 0.35111 Eigenvalues --- 0.35134 0.35616 0.36233 0.36405 0.37611 Eigenvalues --- 0.37673 0.38325 0.38333 0.38354 0.38404 Eigenvalues --- 0.38437 0.38495 0.38519 0.38540 0.38576 Eigenvalues --- 0.38617 0.38755 0.38952 0.39174 0.39289 Eigenvalues --- 0.39414 0.39515 0.39794 0.39964 0.40447 Eigenvalues --- 0.40720 0.41018 0.41184 0.41253 0.41318 Eigenvalues --- 0.41621 0.43882 0.44668 0.45837 0.47270 Eigenvalues --- 0.48376 0.49078 0.49692 0.51845 0.56233 Eigenvalues --- 0.57991 0.60163 0.61839 0.75958 0.83876 Eigenvalues --- 0.92867 2.11752 3.46843 24.160071000.00000 RFO step: Lambda=-2.98062408D-04. Quartic linear search produced a step of 0.30348. Maximum step size ( 0.141) exceeded in Quadratic search. -- Step size scaled by 0.162 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57726 0.00034 0.00008 0.00055 0.00063 2.57789 r2 2.53937 0.00015 -0.00010 -0.00068 -0.00078 2.53858 r3 2.53443 0.00033 0.00012 0.00070 0.00082 2.53525 r4 2.58056 -0.00029 -0.00008 -0.00056 -0.00064 2.57992 r5 2.65383 -0.00054 -0.00011 -0.00058 -0.00069 2.65313 r6 2.89792 0.00008 0.00002 -0.00006 -0.00003 2.89789 r7 3.70505 -0.00031 0.00010 -0.00011 -0.00001 3.70504 r8 3.58151 0.00013 -0.00005 0.00008 0.00003 3.58154 r9 3.55761 0.00011 -0.00028 -0.00080 -0.00108 3.55653 r10 3.55702 -0.00004 0.00000 0.00005 0.00005 3.55707 r11 3.69587 -0.00063 0.00015 -0.00021 -0.00007 3.69581 r12 3.55621 0.00007 0.00011 0.00015 0.00026 3.55647 r13 3.57565 0.00007 0.00004 0.00054 0.00057 3.57622 r14 3.56700 -0.00009 -0.00015 -0.00083 -0.00097 3.56602 r15 2.82598 0.00004 -0.00001 -0.00002 -0.00003 2.82594 r16 2.00574 -0.00007 0.00000 -0.00010 -0.00010 2.00564 r17 2.02090 -0.00018 -0.00002 -0.00017 -0.00020 2.02070 r18 2.01981 0.00014 0.00002 0.00016 0.00018 2.02000 r19 2.00796 0.00010 0.00000 0.00001 0.00001 2.00797 r20 2.07523 0.00010 -0.00001 0.00028 0.00026 2.07550 r21 2.05827 -0.00002 0.00003 -0.00005 -0.00002 2.05825 r22 2.05248 -0.00001 -0.00004 0.00019 0.00015 2.05263 r23 2.05592 0.00001 0.00000 -0.00008 -0.00008 2.05583 r24 2.05729 0.00000 0.00006 0.00013 0.00019 2.05748 r25 2.05861 -0.00017 0.00006 0.00000 0.00006 2.05867 r26 2.04232 0.00056 -0.00013 0.00007 -0.00005 2.04227 r27 2.05655 -0.00004 0.00000 0.00000 0.00000 2.05655 r28 2.04899 0.00007 -0.00005 -0.00003 -0.00009 2.04891 r29 2.05737 0.00001 0.00000 -0.00002 -0.00002 2.05736 r30 2.05847 0.00001 -0.00001 -0.00004 -0.00005 2.05843 r31 2.04709 0.00016 -0.00007 0.00011 0.00004 2.04714 r32 2.05305 -0.00006 0.00005 0.00000 0.00005 2.05310 r33 2.05747 0.00000 0.00000 0.00001 0.00000 2.05747 r34 2.05758 0.00003 0.00000 0.00001 0.00001 2.05760 r35 2.05108 0.00001 -0.00002 -0.00010 -0.00012 2.05096 r36 2.05756 0.00003 0.00002 0.00005 0.00007 2.05763 r37 2.05076 0.00012 -0.00003 0.00012 0.00009 2.05085 r38 2.05289 -0.00007 -0.00001 -0.00022 -0.00022 2.05266 r39 2.03798 -0.00009 -0.00007 -0.00024 -0.00031 2.03767 r40 2.04051 -0.00019 0.00004 0.00000 0.00004 2.04055 r41 2.03684 0.00025 0.00004 0.00025 0.00029 2.03714 a1 2.12074 0.00066 0.00000 0.00000 0.00001 2.12075 a2 2.07998 0.00222 -0.00001 0.00000 0.00000 2.07998 a3 2.12053 0.00064 -0.00001 0.00001 0.00001 2.12054 a4 2.11920 0.00016 0.00000 0.00011 0.00011 2.11931 a5 2.13357 0.00046 0.00002 0.00039 0.00041 2.13398 a6 2.05663 0.00337 -0.00020 0.00303 0.00283 2.05945 a7 2.02995 0.00084 0.00026 0.00192 0.00218 2.03212 a8 1.87255 -0.00128 -0.00015 -0.00044 -0.00059 1.87196 a9 1.93325 -0.00042 0.00032 -0.00007 0.00025 1.93350 a10 1.98926 0.00197 -0.00007 0.00126 0.00119 1.99045 a11 1.97615 -0.00178 0.00018 -0.00180 -0.00162 1.97453 a12 1.91116 -0.00029 0.00032 0.00156 0.00188 1.91305 a13 1.93560 -0.00054 -0.00001 -0.00015 -0.00017 1.93543 a14 2.09297 0.00235 0.00040 0.00267 0.00307 2.09604 a15 2.05595 -0.00003 -0.00002 -0.00017 -0.00019 2.05576 a16 2.12446 -0.00022 -0.00008 -0.00039 -0.00047 2.12398 a17 2.04124 -0.00015 -0.00006 -0.00042 -0.00049 2.04076 a18 2.04751 -0.00004 0.00005 0.00020 0.00026 2.04777 a19 1.82666 -0.00023 0.00001 -0.00076 -0.00076 1.82590 a20 1.85044 0.00012 -0.00029 0.00073 0.00044 1.85088 a21 1.99546 0.00033 0.00040 -0.00163 -0.00122 1.99423 a22 1.98860 -0.00026 -0.00010 0.00066 0.00055 1.98915 a23 1.89194 0.00027 -0.00015 0.00053 0.00039 1.89233 a24 1.93499 0.00003 -0.00111 -0.00250 -0.00361 1.93138 a25 2.01451 -0.00050 0.00116 0.00132 0.00249 2.01700 a26 1.90801 -0.00006 -0.00010 -0.00059 -0.00068 1.90733 a27 1.99128 -0.00015 0.00028 0.00004 0.00032 1.99160 a28 1.94027 0.00008 -0.00016 0.00043 0.00027 1.94054 a29 1.86658 0.00009 -0.00005 0.00068 0.00063 1.86721 a30 2.00919 -0.00008 0.00047 0.00012 0.00059 2.00978 a31 1.95785 0.00024 -0.00038 -0.00054 -0.00092 1.95692 a32 1.89918 0.00002 -0.00039 -0.00175 -0.00214 1.89703 a33 1.92528 0.00000 0.00020 0.00154 0.00174 1.92702 a34 2.03129 0.00005 0.00025 0.00058 0.00083 2.03212 a35 1.89302 -0.00006 -0.00004 0.00110 0.00106 1.89408 a36 2.00493 -0.00009 0.00034 -0.00036 -0.00002 2.00491 a37 1.95290 -0.00011 -0.00033 -0.00121 -0.00153 1.95136 a38 1.90020 0.00006 -0.00010 -0.00036 -0.00046 1.89974 a39 1.90385 -0.00003 0.00005 0.00002 0.00007 1.90391 a40 1.89948 0.00004 0.00006 0.00033 0.00038 1.89987 d1 -0.01194 0.00065 0.00008 -0.00004 0.00003 -0.01191 d2 0.01091 0.00026 0.00003 -0.00046 -0.00043 0.01049 d3 -0.00156 0.00089 -0.00017 0.00064 0.00046 -0.00110 d4 3.12283 0.00034 -0.00041 -0.00003 -0.00044 3.12239 d6 5.65409 0.00090 0.00191 0.00837 0.01028 5.66437 d7 3.64146 -0.00113 0.00283 0.00739 0.01022 3.65168 d8 1.48497 -0.00020 0.00217 0.00802 0.01019 1.49516 d10 3.28532 -0.00006 -0.00111 -0.00571 -0.00682 3.27850 d11 1.26002 0.00019 -0.00096 -0.00437 -0.00533 1.25469 d12 5.40064 0.00010 -0.00104 -0.00430 -0.00535 5.39529 d13 3.10616 0.00025 -0.00128 -0.00103 -0.00230 3.10386 d14 3.11954 -0.00006 0.00003 -0.00012 -0.00008 3.11945 d15 3.14341 -0.00007 -0.00008 0.00026 0.00018 3.14359 d16 3.15530 -0.00002 0.00010 -0.00025 -0.00015 3.15515 d17 3.15512 -0.00018 0.00021 0.00026 0.00047 3.15559 d18 4.86064 0.00016 0.00034 -0.00253 -0.00218 4.85846 d19 3.34356 -0.00029 -0.00248 0.00710 0.00462 3.34818 d20 1.30428 0.00034 -0.00261 0.00765 0.00504 1.30932 d21 5.37528 0.00014 -0.00285 0.00814 0.00528 5.38056 d22 3.02589 0.00011 0.01377 0.04855 0.06233 3.08822 d23 0.98593 -0.00016 0.01463 0.04931 0.06393 1.04986 d24 5.12183 0.00057 0.01449 0.05034 0.06483 5.18667 d25 3.14647 0.00011 0.00077 0.00444 0.00521 3.15168 d26 1.05205 0.00011 0.00066 0.00505 0.00571 1.05776 d27 5.20556 0.00000 0.00059 0.00451 0.00509 5.21065 d28 3.14060 0.00012 -0.00381 -0.00215 -0.00596 3.13464 d29 1.06890 -0.00015 -0.00410 -0.00281 -0.00691 1.06199 d30 5.17961 0.00030 -0.00418 -0.00221 -0.00639 5.17321 d31 3.03555 -0.00005 -0.00512 -0.02360 -0.02872 3.00683 d32 0.99541 -0.00001 -0.00502 -0.02318 -0.02820 0.96721 d33 5.14245 0.00015 -0.00552 -0.02567 -0.03120 5.11126 d34 3.21735 0.00014 -0.00882 -0.03828 -0.04710 3.17025 d35 1.13232 -0.00028 -0.00919 -0.04000 -0.04919 1.08313 d36 5.27279 -0.00005 -0.00907 -0.03808 -0.04716 5.22563 d37 0.63915 -0.00039 -0.01650 -0.04522 -0.06171 0.57743 d38 4.81546 0.00041 -0.01627 -0.04370 -0.05997 4.75549 d39 2.71713 0.00012 -0.01683 -0.04513 -0.06196 2.65517 d5 6.83937 0.00115 0.00004 -0.00210 -0.00206 6.83730 d9 2.87979 0.00633 0.00000 0.00000 0.00000 2.87979 Item Value Threshold Converged? Maximum Force 0.003375 0.002500 NO RMS Force 0.000592 0.001667 YES Maximum Displacement 0.064831 0.010000 NO RMS Displacement 0.016749 0.006667 NO Predicted change in Energy=-4.813216D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.364161( 1) 3 3 N 2 1.343361( 2) 1 121.510( 42) 4 4 C 3 1.341596( 3) 2 119.174( 43) 1 -0.682( 82) 0 5 5 C 4 1.365236( 4) 3 121.498( 44) 2 0.601( 83) 0 6 6 C 1 1.403978( 5) 2 121.428( 45) 3 -0.063( 84) 0 7 7 C 6 1.533496( 6) 1 122.268( 46) 2 178.900( 85) 0 8 8 Si 7 1.960623( 7) 6 117.998( 47) 1 391.749( 86) 0 9 9 C 8 1.895267( 8) 7 116.432( 48) 6 324.545( 87) 0 10 10 C 8 1.882035( 9) 7 107.255( 49) 6 209.226( 88) 0 11 11 C 8 1.882321( 10) 7 110.781( 50) 6 85.666( 89) 0 12 12 Si 7 1.955738( 11) 6 114.044( 51) 1 165.000( 90) 0 13 13 C 12 1.882002( 12) 7 113.132( 52) 6 187.844( 91) 0 14 14 C 12 1.892456( 13) 7 109.609( 53) 6 71.888( 92) 0 15 15 C 12 1.887058( 14) 7 110.892( 54) 6 309.128( 93) 0 16 16 C 3 1.495425( 15) 2 120.094( 55) 1 177.838( 94) 0 17 17 H 1 1.061338( 16) 2 117.786( 56) 3 178.731( 95) 0 18 18 H 2 1.069309( 17) 1 121.695( 57) 6 180.115( 96) 0 19 19 H 4 1.068938( 18) 3 116.927( 58) 2 180.777( 97) 0 20 20 H 5 1.062573( 19) 4 117.328( 59) 3 180.802( 98) 0 21 21 H 7 1.098307( 20) 6 104.617( 60) 1 278.369( 99) 0 22 22 H 9 1.089178( 21) 8 106.048( 61) 7 191.837(100) 0 23 23 H 9 1.086204( 22) 8 114.261( 62) 7 75.019(101) 0 24 24 H 9 1.087901( 23) 8 113.970( 63) 7 308.284(102) 0 25 25 H 10 1.088773( 24) 8 108.422( 64) 7 176.942(103) 0 26 26 H 10 1.089402( 25) 8 110.660( 65) 7 60.153(104) 0 27 27 H 10 1.080723( 26) 8 115.566( 66) 7 297.174(105) 0 28 28 H 11 1.088280( 27) 8 109.282( 67) 7 180.578(106) 0 29 29 H 11 1.084235( 28) 8 114.110( 68) 7 60.605(107) 0 30 30 H 11 1.088706( 29) 8 111.185( 69) 7 298.548(108) 0 31 31 H 13 1.089272( 30) 12 106.984( 70) 7 179.602(109) 0 32 32 H 13 1.083299( 31) 12 115.152( 71) 7 60.847(110) 0 33 33 H 13 1.086453( 32) 12 112.124( 72) 7 296.403(111) 0 34 34 H 14 1.088768( 33) 12 108.692( 73) 7 172.279(112) 0 35 35 H 14 1.088833( 34) 12 110.410( 74) 7 55.417(113) 0 36 36 H 14 1.085323( 35) 12 116.432( 75) 7 292.853(114) 0 37 37 H 15 1.088852( 36) 12 108.523( 76) 7 181.642(115) 0 38 38 H 15 1.085266( 37) 12 114.873( 77) 7 62.059(116) 0 39 39 H 15 1.086222( 38) 12 111.805( 78) 7 299.407(117) 0 40 40 H 16 1.078290( 39) 3 108.847( 79) 2 33.084(118) 0 41 41 H 16 1.079815( 40) 3 109.086( 80) 2 272.469(119) 0 42 42 H 16 1.078007( 41) 3 108.854( 81) 2 152.130(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.364161 3 7 0 1.145284 0.000000 2.066260 4 6 0 2.315020 -0.013947 1.409448 5 6 0 2.367056 -0.015913 0.045206 6 6 0 1.198012 0.001322 -0.732065 7 6 0 1.220654 -0.023550 -2.265192 8 14 0 -0.247746 0.855556 -3.221756 9 6 0 -1.961806 0.745919 -2.420498 10 6 0 -0.468454 -0.048193 -4.857782 11 6 0 0.103531 2.691587 -3.442497 12 14 0 2.952170 0.445285 -3.044267 13 6 0 2.893587 0.636121 -4.915652 14 6 0 4.181071 -0.964684 -2.755859 15 6 0 3.600836 2.062100 -2.318922 16 6 0 1.108830 0.048806 3.560444 17 1 0 -0.938727 -0.020786 -0.494772 18 1 0 -0.909823 -0.002823 1.925977 19 1 0 3.203614 -0.026368 2.003482 20 1 0 3.328639 -0.040505 -0.406253 21 1 0 1.081773 -1.081039 -2.527311 22 1 0 -2.669066 1.089227 -3.174309 23 1 0 -2.094075 1.394185 -1.559049 24 1 0 -2.263878 -0.266158 -2.159767 25 1 0 -1.316191 0.390479 -5.381553 26 1 0 -0.711897 -1.096396 -4.688066 27 1 0 0.376560 -0.008297 -5.530330 28 1 0 -0.729677 3.156496 -3.965927 29 1 0 1.000086 2.905483 -4.013463 30 1 0 0.196193 3.192866 -2.480513 31 1 0 3.898922 0.901847 -5.240003 32 1 0 2.228649 1.410351 -5.278917 33 1 0 2.638082 -0.294832 -5.414074 34 1 0 5.093465 -0.751198 -3.310275 35 1 0 3.785137 -1.899792 -3.148754 36 1 0 4.474799 -1.146665 -1.727009 37 1 0 4.548606 2.300881 -2.798834 38 1 0 3.784633 2.041367 -1.249535 39 1 0 2.927625 2.891477 -2.515901 40 1 0 0.234751 -0.480306 3.905023 41 1 0 1.076379 1.079944 3.879354 42 1 0 1.992328 -0.433436 3.946413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364161 0.000000 3 N 2.362437 1.343361 0.000000 4 C 2.710361 2.315505 1.341596 0.000000 5 C 2.367541 2.709769 2.361703 1.365236 0.000000 6 C 1.403978 2.414414 2.798822 2.415371 1.403962 7 C 2.573256 3.829197 4.332172 3.834151 2.579193 8 Si 3.342614 4.671615 5.534946 5.363941 4.274306 9 C 3.203730 4.327669 5.508303 5.791125 5.039755 10 C 4.880555 6.239739 7.109770 6.857629 5.663960 11 C 4.371058 5.509930 6.219027 5.979296 4.961671 12 Si 4.263936 5.324268 5.438805 4.522437 3.178035 13 C 5.739436 6.943598 7.225532 6.384687 5.031152 14 C 5.099679 5.948658 5.779225 4.662170 3.469406 15 C 4.753491 5.548277 5.432478 4.456910 3.380748 16 C 3.729430 2.460802 1.495425 2.466904 3.734196 17 H 1.061338 2.082612 3.301881 3.770010 3.349597 18 H 2.130064 1.069309 2.059891 3.265967 3.778281 19 H 3.778594 3.266890 2.059455 1.068938 2.129503 20 H 3.353583 3.770390 3.298787 2.079639 1.062573 21 H 2.954011 4.181200 4.719489 4.261180 3.066641 22 H 4.287956 5.376620 6.572614 6.860681 6.078580 23 H 2.959652 3.856690 5.057674 5.498631 4.946080 24 H 3.140156 4.196910 5.436224 5.811129 5.135181 25 H 5.553913 6.884002 7.853741 7.711482 6.571238 26 H 4.866913 6.191795 7.090284 6.893011 5.749022 27 H 5.543141 6.904771 7.635390 7.205427 5.920197 28 H 5.120984 6.237446 7.061603 6.943814 5.978556 29 H 5.054690 6.193613 6.739877 6.297626 5.184202 30 H 4.047942 5.001440 5.636339 5.468536 4.624735 31 H 6.593372 7.722041 7.859856 6.896567 5.578740 32 H 5.901095 7.147478 7.557406 6.838883 5.513589 33 H 6.029809 7.279482 7.633529 6.836938 5.473115 34 H 6.120916 6.953995 6.712642 5.526218 4.385568 35 H 5.277417 6.188932 6.146089 5.147316 3.970055 36 H 4.931655 5.558237 5.175847 3.973041 2.976899 37 H 5.815268 6.581368 6.367558 5.296884 4.267934 38 H 4.477942 5.032100 4.704023 3.668006 2.813944 39 H 4.823006 5.655662 5.703822 4.921904 3.914898 40 H 3.941447 2.596494 2.107324 3.282210 4.434024 41 H 4.168243 2.941269 2.111477 2.971744 4.191353 42 H 4.442006 3.290177 2.107208 2.591581 3.941341 6 7 8 9 10 6 C 0.000000 7 C 1.533496 0.000000 8 Si 3.003081 1.960623 0.000000 9 C 3.659191 3.277842 1.895267 0.000000 10 C 4.449843 3.094384 1.882035 2.966659 0.000000 11 C 3.972639 3.163223 1.882321 3.015911 3.136334 12 Si 2.936061 1.955738 3.230988 4.962522 3.902951 13 C 4.558547 3.202938 3.575669 5.460100 3.431466 14 C 3.731963 3.144926 4.810899 6.385418 5.184218 15 C 3.540973 3.165137 4.133091 5.717135 5.240064 16 C 4.293698 5.827158 6.963432 6.759174 8.565264 17 H 2.149989 2.792368 2.946502 2.311482 4.388367 18 H 3.392370 4.701623 5.260638 4.534217 6.798253 19 H 3.392111 4.706773 6.323985 6.844675 7.782127 20 H 2.155800 2.810613 4.639021 5.715283 5.850990 21 H 2.099506 1.098307 2.449546 3.551416 2.983466 22 H 4.701318 4.146648 2.433032 1.089178 2.995079 23 H 3.669034 3.673696 2.542370 1.086204 3.950283 24 H 3.754273 3.494558 2.539853 1.087901 3.248128 25 H 5.300038 4.039642 2.454097 3.051394 1.088773 26 H 4.527989 3.279644 2.485079 3.177776 1.089402 27 H 4.868082 3.372514 2.542737 3.963313 1.080723 28 H 4.912126 4.099876 2.465841 3.117271 3.336716 29 H 4.386445 3.418235 2.527070 3.996756 3.404951 30 H 3.774476 3.382487 2.491895 3.263144 4.074019 31 H 5.331733 4.108404 4.611976 6.505541 4.485828 32 H 4.870466 3.486354 3.266839 5.115852 3.095007 33 H 4.907414 3.463835 3.802322 5.586021 3.165574 34 H 4.731597 4.076805 5.578354 7.267043 5.815835 35 H 4.018437 3.298112 4.884815 6.368477 4.943909 36 H 3.611803 3.484321 5.342808 6.744826 5.953498 37 H 4.559165 4.094267 5.027208 6.704216 5.910018 38 H 3.334692 3.445204 4.642832 6.005906 5.956044 39 H 3.811382 3.387327 3.837471 5.340324 5.065513 40 H 4.760506 6.265156 7.266932 6.807400 8.801588 41 H 4.737446 6.244514 7.226992 7.002161 8.944089 42 H 4.765303 6.272761 7.619848 7.587068 9.149738 11 12 13 14 15 11 C 0.000000 12 Si 3.649549 0.000000 13 C 3.765573 1.882002 0.000000 14 C 5.519613 1.892456 2.980754 0.000000 15 C 3.726905 1.887058 3.045755 3.112717 0.000000 16 C 7.552225 6.868574 8.681849 7.096584 6.695551 17 H 4.139125 4.675064 5.887473 5.675895 5.317290 18 H 6.091572 6.310239 7.853793 6.982977 6.529098 19 H 6.830555 5.075968 6.957688 4.948453 4.816914 20 H 5.204271 2.708661 4.580587 2.664844 2.855407 21 H 4.003403 2.468864 3.454776 3.109890 4.033414 22 H 3.213530 5.659493 5.846426 7.163660 6.402331 23 H 3.171766 5.345173 6.059556 6.809851 5.784076 24 H 3.999785 5.338131 5.916794 6.510041 6.311972 25 H 3.327258 4.866704 4.242598 6.241043 6.029194 26 H 4.070034 4.301655 4.006610 5.262310 5.847102 27 H 3.423881 3.608324 2.669930 4.804858 4.999564 28 H 1.088280 4.664346 4.514678 6.524097 4.760638 29 H 1.084235 3.286722 3.090193 5.165116 3.216623 30 H 1.088706 3.932230 4.443285 5.765439 3.591148 31 H 4.564997 2.434347 1.089272 3.120019 3.157176 32 H 3.087091 2.539388 1.083299 3.977256 3.327047 33 H 4.385176 2.502480 1.086453 3.145731 4.007741 34 H 6.063802 2.467281 3.056362 1.088768 3.335471 35 H 5.892476 2.490810 3.216775 1.088833 4.052058 36 H 6.064905 2.566685 3.980704 1.085323 3.377921 37 H 4.508398 2.460099 3.160922 3.286463 1.088852 38 H 4.333865 2.541956 4.026052 3.385634 1.085266 39 H 2.978934 2.502724 3.293416 4.061856 1.086222 40 H 8.004010 7.518890 9.280093 7.757281 7.518767 41 H 7.559982 7.201244 8.991738 7.605633 6.764329 42 H 8.241925 7.110771 8.971757 7.070592 6.933212 16 17 18 19 20 16 C 0.000000 17 H 4.543358 0.000000 18 H 2.597904 2.420988 0.000000 19 H 2.611112 4.837384 4.114234 0.000000 20 H 4.546451 4.268330 4.837900 2.413017 0.000000 21 H 6.191772 3.055777 4.996076 5.112986 3.260369 22 H 7.791782 3.377296 5.504582 7.908378 6.701560 23 H 6.186910 2.114157 3.936939 6.540268 5.726527 24 H 6.647945 2.142065 4.312322 6.876308 5.865320 25 H 9.271288 4.918562 7.329380 8.668398 6.820103 26 H 8.524344 4.334986 6.706760 7.826429 5.981201 27 H 9.120397 5.204515 7.566460 8.046793 5.913711 28 H 8.347701 4.710387 6.687921 7.825295 6.273917 29 H 8.095461 4.970235 6.883527 7.046623 5.207012 30 H 6.871039 3.944461 5.554534 6.286037 4.956760 31 H 9.271471 6.838956 8.677196 7.335742 4.957661 32 H 9.013440 5.913414 7.984833 7.486524 5.201713 33 H 9.110360 6.088365 8.157772 7.443925 5.061603 34 H 7.982738 6.696858 8.001117 5.686205 3.471749 35 H 7.481510 5.734908 7.168963 5.513023 3.344645 36 H 6.380913 5.665004 6.606575 4.097260 2.069219 37 H 7.572603 6.388244 7.577951 5.503393 3.562984 38 H 5.853727 5.208865 6.024990 3.898105 2.291996 39 H 6.950595 5.245467 6.544713 5.386540 3.634274 40 H 1.078290 4.576724 2.335522 3.554724 5.324722 41 H 1.079815 4.940165 2.988823 3.044331 4.969356 42 H 1.078007 5.337180 3.562312 2.325490 4.570101 21 22 23 24 25 21 H 0.000000 22 H 4.381490 0.000000 23 H 4.141290 1.741459 0.000000 24 H 3.463019 1.740845 1.773820 0.000000 25 H 4.007779 2.681501 4.027911 3.421869 0.000000 26 H 2.808264 3.301351 4.231330 3.080622 1.748397 27 H 3.265918 4.003902 4.882834 4.289417 1.745441 28 H 4.827802 2.943041 3.280302 4.162998 3.162095 29 H 4.255311 4.179192 4.228712 4.914159 3.682670 30 H 4.364941 3.621652 3.054452 4.256721 4.307750 31 H 4.384845 6.887719 7.050379 6.988004 5.242036 32 H 3.885059 5.340422 5.702948 5.720365 3.690062 33 H 3.372479 5.924355 6.333033 5.883922 4.013350 34 H 4.100670 7.978881 7.702610 7.462535 6.832079 35 H 2.892183 7.112779 6.924058 6.343299 6.021152 36 H 3.486748 7.624218 7.045157 6.809724 7.018124 37 H 4.850777 7.328293 6.817945 7.308080 6.686996 38 H 4.322914 6.801585 5.922318 6.537407 6.768856 39 H 4.380432 5.916465 5.326812 6.086805 5.698853 40 H 6.515615 7.811052 6.228421 6.562826 9.455378 41 H 6.761304 7.986401 6.302916 7.031379 9.589794 42 H 6.569445 8.645912 7.095703 7.445046 9.931570 26 27 28 29 30 26 H 0.000000 27 H 1.754453 0.000000 28 H 4.313802 3.699599 0.000000 29 H 4.404658 3.343618 1.748528 0.000000 30 H 4.908735 4.425083 1.750718 1.754642 0.000000 31 H 5.055419 3.649614 5.303833 3.731247 5.154975 32 H 3.908925 2.346487 3.677589 2.312176 3.890926 33 H 3.520220 2.282564 5.034938 3.858336 5.170362 34 H 5.976596 5.265903 7.043361 5.533673 6.342509 35 H 4.820606 4.568156 6.827691 5.620933 6.265958 36 H 5.972621 5.705847 7.114529 5.807013 6.140503 37 H 6.540915 5.495392 5.473066 3.799060 4.454264 38 H 6.472081 5.843055 5.385286 4.017424 3.964614 39 H 5.819583 4.899326 3.943180 2.440961 2.748238 40 H 8.666999 9.448215 8.724008 8.645908 7.366733 41 H 9.018595 9.498218 8.313985 8.101541 6.759221 42 H 9.072297 9.622895 9.105057 8.688645 7.594837 31 32 33 34 35 31 H 0.000000 32 H 1.746397 0.000000 33 H 1.747015 1.758850 0.000000 34 H 2.807729 4.093289 3.265447 0.000000 35 H 3.497921 4.232882 3.003881 1.748450 0.000000 36 H 4.107209 4.919306 4.206376 1.745244 1.750484 37 H 2.887679 3.510848 4.150579 3.142233 4.283804 38 H 4.151555 4.365225 4.910783 3.709193 4.374902 39 H 3.510381 3.211940 4.316921 4.311725 4.908369 40 H 9.948266 9.586186 9.625796 8.702931 8.023462 41 H 9.547835 9.236385 9.523482 8.436873 8.100030 42 H 9.476726 9.410745 9.383759 7.897946 7.463630 36 37 38 39 40 36 H 0.000000 37 H 3.611071 0.000000 38 H 3.296644 1.746806 0.000000 39 H 4.395758 1.748266 1.749524 0.000000 40 H 7.081089 8.443107 6.747589 7.736198 0.000000 41 H 6.923752 7.625303 5.879156 6.899859 1.772957 42 H 6.233705 7.714235 6.027843 7.327437 1.758689 41 42 41 H 0.000000 42 H 1.770248 0.000000 Interatomic angles: C1-C2-N3=121.5097 C2-N3-C4=119.1741 N3-C4-C5=121.4978 C2-C1-C6=121.4277 C1-C6-C7=122.268 C6-C7-Si8=117.998 C7-Si8-C9=116.4321 C7-Si8-C10=107.2554 C9-Si8-C10=103.5132 C7-Si8-C11=110.7813 C9-Si8-C11=105.9489 C10-Si8-C11=112.8508 C6-C7-Si12=114.0442 Si8-C7-Si12=111.1764 C7-Si12-C13=113.1323 C7-Si12-C14=109.6094 C13-Si12-C14=104.3179 C7-Si12-C15=110.8921 C13-Si12-C15=107.8202 C14-Si12-C15=110.8887 C2-N3-C16=120.0944 C4-N3-C16=120.7146 C2-C1-H17=117.7864 C6-C1-H17=120.7748 C1-C2-H18=121.6952 N3-C2-H18=116.7948 N3-C4-H19=116.9267 C5-C4-H19=121.5752 C4-C5-H20=117.3283 C6-C7-H21=104.6166 Si8-C7-H21=102.7428 Si12-C7-H21=104.3412 Si8-C9-H22=106.0478 Si8-C9-H23=114.261 H22-C9-H23=106.3615 Si8-C9-H24=113.9699 H22-C9-H24=106.1884 H23-C9-H24=109.35 Si8-C10-H25=108.4223 Si8-C10-H26=110.6599 H25-C10-H26=106.7753 Si8-C10-H27=115.5657 H25-C10-H27=107.1306 H26-C10-H27=107.8903 Si8-C11-H28=109.2818 Si8-C11-H29=114.1105 H28-C11-H29=107.1895 Si8-C11-H30=111.1847 H28-C11-H30=107.0648 H29-C11-H30=107.7039 Si12-C13-H31=106.9835 Si12-C13-H32=115.1518 H31-C13-H32=106.9963 Si12-C13-H33=112.1235 H31-C13-H33=106.8268 H32-C13-H33=108.3135 Si12-C14-H34=108.6921 Si12-C14-H35=110.41 H34-C14-H35=106.8206 Si12-C14-H36=116.4322 H34-C14-H36=106.7862 H35-C14-H36=107.246 Si12-C15-H37=108.5228 Si12-C15-H38=114.8726 H37-C15-H38=106.9225 Si12-C15-H39=111.805 H37-C15-H39=106.9837 H38-C15-H39=107.3519 N3-C16-H40=108.8469 N3-C16-H41=109.0862 H40-C16-H41=110.4773 N3-C16-H42=108.8544 H40-C16-H42=109.2947 H41-C16-H42=110.247 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.723868 1.212200 -0.380015 2 6 0 -3.076756 1.193919 -0.205963 3 7 0 -3.742286 0.045900 0.003184 4 6 0 -3.061226 -1.109710 0.027747 5 6 0 -1.707105 -1.143370 -0.142822 6 6 0 -0.965502 0.031121 -0.347041 7 6 0 0.552445 0.026496 -0.564818 8 14 0 1.571936 1.593191 0.026912 9 6 0 0.717497 3.274797 -0.157942 10 6 0 3.075141 1.737868 -1.096252 11 6 0 2.030613 1.443311 1.846330 12 14 0 1.430413 -1.634340 -0.021030 13 6 0 3.308700 -1.530608 -0.077688 14 6 0 1.000528 -3.010762 -1.246611 15 6 0 0.931311 -2.116004 1.733930 16 6 0 -5.218979 0.067339 0.238158 17 1 0 -1.261011 2.149863 -0.561647 18 1 0 -3.658726 2.090609 -0.232052 19 1 0 -3.628036 -2.002414 0.184057 20 1 0 -1.236629 -2.095930 -0.124289 21 1 0 0.676009 0.054966 -1.655781 22 1 0 1.489145 4.024760 0.010653 23 1 0 -0.059065 3.464094 0.577557 24 1 0 0.323845 3.463359 -1.154441 25 1 0 3.626840 2.634606 -0.818913 26 1 0 2.768795 1.865497 -2.133874 27 1 0 3.769838 0.911058 -1.054492 28 1 0 2.585654 2.328407 2.151107 29 1 0 2.647779 0.582511 2.078051 30 1 0 1.141951 1.391917 2.473162 31 1 0 3.690714 -2.497314 0.247976 32 1 0 3.748223 -0.781861 0.570181 33 1 0 3.679354 -1.369491 -1.086171 34 1 0 1.601655 -3.887574 -1.011530 35 1 0 1.262234 -2.711894 -2.260389 36 1 0 -0.034759 -3.336031 -1.264168 37 1 0 1.462674 -3.026278 2.007160 38 1 0 -0.126903 -2.315278 1.869111 39 1 0 1.212619 -1.355362 2.456543 40 1 0 -5.650568 0.875110 -0.331005 41 1 0 -5.406774 0.205623 1.292487 42 1 0 -5.638520 -0.867766 -0.096004 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5617847 0.3008534 0.2257046 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1418.1437066065 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65623713 A.U. after 11 cycles Convg = 0.3326D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000299412 -0.003168381 -0.000438350 2 6 0.000185199 -0.000023073 0.000160143 3 7 -0.001288457 0.000320381 -0.000054391 4 6 0.000241037 -0.000102516 -0.000112567 5 6 0.000070711 0.000025482 0.000217747 6 6 -0.000000264 0.003330671 0.000097381 7 6 -0.000725115 0.001750706 -0.000050766 8 14 0.000212932 -0.000456823 -0.000108336 9 6 0.000092909 0.000223571 0.000158805 10 6 -0.000586231 -0.000045944 -0.000006276 11 6 0.000074598 0.000034768 0.000197130 12 14 0.000371686 -0.001554311 0.000042605 13 6 -0.000097383 -0.000227944 0.000045370 14 6 0.000016726 0.000002933 -0.000010551 15 6 0.000079340 -0.000019176 0.000075193 16 6 0.000778827 -0.000198801 0.000050491 17 1 -0.000103812 0.000089029 -0.000072281 18 1 0.000077296 0.000038877 -0.000171896 19 1 0.000066091 0.000018019 0.000118516 20 1 0.000150095 0.000099311 -0.000061820 21 1 -0.000161219 -0.000087887 0.000076700 22 1 0.000000554 0.000114909 0.000037428 23 1 -0.000124740 -0.000049048 0.000033520 24 1 0.000059753 -0.000018129 -0.000023585 25 1 0.000016813 -0.000087452 -0.000119931 26 1 0.000142656 0.000135817 -0.000061652 27 1 0.000542755 -0.000086535 -0.000024877 28 1 -0.000017946 -0.000022553 0.000076377 29 1 0.000004399 -0.000013993 -0.000050817 30 1 0.000004810 0.000019546 -0.000021811 31 1 0.000027484 -0.000033099 -0.000026714 32 1 -0.000125320 -0.000023427 -0.000039777 33 1 -0.000033210 0.000139658 -0.000060656 34 1 0.000002534 -0.000022606 -0.000003888 35 1 -0.000014491 -0.000024194 0.000002339 36 1 -0.000087506 -0.000046884 0.000097832 37 1 -0.000014791 0.000028072 -0.000070194 38 1 -0.000113659 0.000000102 0.000130105 39 1 0.000001748 -0.000047735 -0.000052563 40 1 -0.000042095 0.000203420 0.000022410 41 1 -0.000180915 -0.000182385 -0.000073771 42 1 0.000196789 -0.000032376 0.000077378 ------------------------------------------------------------------- Cartesian Forces: Max 0.003330671 RMS 0.000502673 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000172( 1) 3 N 2 0.000089( 2) 1 0.000106( 42) 4 C 3 0.000381( 3) 2 0.001739( 43) 1 0.000543( 82) 0 5 C 4 -0.000148( 4) 3 0.000596( 44) 2 0.000264( 83) 0 6 C 1 -0.000558( 5) 2 -0.000305( 45) 3 0.000555( 84) 0 7 C 6 -0.000241( 6) 1 -0.000001( 46) 2 0.000072( 85) 0 8 Si 7 -0.000472( 7) 6 0.000921( 47) 1 0.000554( 86) 0 9 C 8 0.000046( 8) 7 -0.000106( 48) 6 0.000688( 87) 0 10 C 8 0.000212( 9) 7 -0.001050( 49) 6 -0.000686( 88) 0 11 C 8 0.000006( 10) 7 -0.000451( 50) 6 -0.000367( 89) 0 12 Si 7 -0.000478( 11) 6 0.000543( 51) 1 0.006175( 90) 0 13 C 12 0.000074( 12) 7 -0.000945( 52) 6 -0.000199( 91) 0 14 C 12 0.000027( 13) 7 -0.000698( 53) 6 -0.000045( 92) 0 15 C 12 -0.000018( 14) 7 -0.000429( 54) 6 0.000000( 93) 0 16 C 3 0.000051( 15) 2 0.002045( 55) 1 0.000340( 94) 0 17 H 1 0.000124( 16) 2 0.000033( 56) 3 0.000162( 95) 0 18 H 2 -0.000156( 17) 1 -0.000213( 57) 6 -0.000066( 96) 0 19 H 4 0.000121( 18) 3 -0.000125( 58) 2 -0.000034( 97) 0 20 H 5 0.000160( 19) 4 -0.000014( 59) 3 -0.000184( 98) 0 21 H 7 0.000087( 20) 6 -0.000213( 60) 1 0.000295( 99) 0 22 H 9 0.000010( 21) 8 0.000013( 61) 7 -0.000238( 100) 0 23 H 9 0.000013( 22) 8 0.000281( 62) 7 -0.000028( 101) 0 24 H 9 -0.000005( 23) 8 -0.000137( 63) 7 0.000003( 102) 0 25 H 10 0.000009( 24) 8 0.000306( 64) 7 0.000012( 103) 0 26 H 10 -0.000172( 25) 8 0.000071( 65) 7 -0.000209( 104) 0 27 H 10 0.000437( 26) 8 -0.000428( 66) 7 0.000481( 105) 0 28 H 11 -0.000033( 27) 8 -0.000051( 67) 7 0.000137( 106) 0 29 H 11 0.000028( 28) 8 -0.000041( 68) 7 0.000076( 107) 0 30 H 11 -0.000010( 29) 8 0.000058( 69) 7 0.000002( 108) 0 31 H 13 0.000025( 30) 12 0.000032( 70) 7 0.000081( 109) 0 32 H 13 0.000074( 31) 12 0.000022( 71) 7 -0.000206( 110) 0 33 H 13 -0.000084( 32) 12 0.000237( 72) 7 0.000118( 111) 0 34 H 14 0.000000( 33) 12 0.000039( 73) 7 -0.000026( 112) 0 35 H 14 0.000025( 34) 12 0.000000( 74) 7 -0.000025( 113) 0 36 H 14 0.000077( 35) 12 -0.000094( 75) 7 0.000196( 114) 0 37 H 15 0.000024( 36) 12 -0.000034( 76) 7 0.000139( 115) 0 38 H 15 0.000109( 37) 12 -0.000079( 77) 7 -0.000239( 116) 0 39 H 15 -0.000028( 38) 12 -0.000111( 78) 7 -0.000070( 117) 0 40 H 16 -0.000059( 39) 3 0.000105( 79) 2 -0.000374( 118) 0 41 H 16 -0.000191( 40) 3 -0.000028( 80) 2 0.000361( 119) 0 42 H 16 0.000203( 41) 3 0.000012( 81) 2 0.000127( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.006174555 RMS 0.000677706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 33 out of a maximum of 130 on scan point 7 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 30 31 32 33 Trust test= 7.19D-01 RLast= 1.83D-01 DXMaxT set to 1.41D-01 Eigenvalues --- 0.00015 0.00089 0.00238 0.00332 0.00417 Eigenvalues --- 0.00599 0.00766 0.02093 0.03577 0.03963 Eigenvalues --- 0.04205 0.06773 0.07561 0.07655 0.07771 Eigenvalues --- 0.07854 0.07992 0.08082 0.08112 0.08261 Eigenvalues --- 0.08430 0.08624 0.08722 0.09179 0.09531 Eigenvalues --- 0.09698 0.10715 0.12936 0.13300 0.15750 Eigenvalues --- 0.16792 0.17567 0.17813 0.18323 0.18494 Eigenvalues --- 0.18673 0.19306 0.19603 0.19866 0.20113 Eigenvalues --- 0.20482 0.20597 0.21263 0.21779 0.22211 Eigenvalues --- 0.23053 0.24294 0.26019 0.26814 0.28277 Eigenvalues --- 0.29929 0.30112 0.30201 0.30616 0.31109 Eigenvalues --- 0.31422 0.31467 0.31728 0.32273 0.32448 Eigenvalues --- 0.32582 0.32815 0.33127 0.33572 0.33720 Eigenvalues --- 0.33768 0.34104 0.34235 0.34440 0.35111 Eigenvalues --- 0.35134 0.35616 0.36233 0.36405 0.37611 Eigenvalues --- 0.37673 0.38325 0.38333 0.38354 0.38404 Eigenvalues --- 0.38437 0.38495 0.38519 0.38540 0.38576 Eigenvalues --- 0.38617 0.38755 0.38952 0.39174 0.39289 Eigenvalues --- 0.39414 0.39515 0.39794 0.39964 0.40447 Eigenvalues --- 0.40720 0.41018 0.41184 0.41254 0.41318 Eigenvalues --- 0.41621 0.43882 0.44669 0.45837 0.47270 Eigenvalues --- 0.48376 0.49078 0.49693 0.51845 0.56233 Eigenvalues --- 0.57991 0.60164 0.61839 0.75958 0.83876 Eigenvalues --- 0.92873 2.11752 3.46843 24.160071000.00000 RFO step: Lambda=-1.10671436D-04. Quartic linear search produced a step of 0.70654. Maximum step size ( 0.141) exceeded in Quadratic search. -- Step size scaled by 0.348 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57789 0.00017 0.00044 0.00065 0.00109 2.57898 r2 2.53858 0.00009 -0.00055 -0.00075 -0.00131 2.53728 r3 2.53525 0.00038 0.00058 0.00098 0.00156 2.53681 r4 2.57992 -0.00015 -0.00045 -0.00058 -0.00103 2.57889 r5 2.65313 -0.00056 -0.00049 -0.00100 -0.00149 2.65164 r6 2.89789 -0.00024 -0.00002 -0.00044 -0.00046 2.89742 r7 3.70504 -0.00047 0.00000 -0.00063 -0.00064 3.70440 r8 3.58154 0.00005 0.00002 -0.00060 -0.00059 3.58095 r9 3.55653 0.00021 -0.00076 0.00026 -0.00050 3.55603 r10 3.55707 0.00001 0.00003 0.00024 0.00027 3.55734 r11 3.69581 -0.00048 -0.00005 -0.00016 -0.00020 3.69561 r12 3.55647 0.00007 0.00018 0.00045 0.00063 3.55710 r13 3.57622 0.00003 0.00041 0.00025 0.00065 3.57688 r14 3.56602 -0.00002 -0.00069 -0.00024 -0.00092 3.56510 r15 2.82594 0.00005 -0.00002 0.00003 0.00001 2.82595 r16 2.00564 0.00012 -0.00007 0.00029 0.00022 2.00585 r17 2.02070 -0.00016 -0.00014 -0.00019 -0.00033 2.02037 r18 2.02000 0.00012 0.00013 0.00017 0.00030 2.02030 r19 2.00797 0.00016 0.00001 0.00023 0.00023 2.00821 r20 2.07550 0.00009 0.00019 -0.00008 0.00011 2.07561 r21 2.05825 0.00001 -0.00001 0.00031 0.00029 2.05854 r22 2.05263 0.00001 0.00011 -0.00032 -0.00022 2.05241 r23 2.05583 -0.00001 -0.00006 0.00007 0.00001 2.05584 r24 2.05748 0.00001 0.00013 -0.00005 0.00008 2.05756 r25 2.05867 -0.00017 0.00004 -0.00012 -0.00008 2.05859 r26 2.04227 0.00044 -0.00004 0.00040 0.00036 2.04263 r27 2.05655 -0.00003 0.00000 0.00000 0.00000 2.05655 r28 2.04891 0.00003 -0.00006 -0.00026 -0.00032 2.04858 r29 2.05736 -0.00001 -0.00001 -0.00005 -0.00006 2.05729 r30 2.05843 0.00003 -0.00003 0.00006 0.00003 2.05846 r31 2.04714 0.00007 0.00003 -0.00032 -0.00029 2.04685 r32 2.05310 -0.00008 0.00004 0.00012 0.00016 2.05326 r33 2.05747 0.00000 0.00000 -0.00003 -0.00003 2.05744 r34 2.05760 0.00003 0.00001 0.00001 0.00002 2.05762 r35 2.05096 0.00008 -0.00009 0.00014 0.00006 2.05102 r36 2.05763 0.00002 0.00005 0.00007 0.00012 2.05775 r37 2.05085 0.00011 0.00006 0.00005 0.00011 2.05097 r38 2.05266 -0.00003 -0.00016 -0.00008 -0.00023 2.05243 r39 2.03767 -0.00006 -0.00022 -0.00026 -0.00048 2.03719 r40 2.04055 -0.00019 0.00003 -0.00003 0.00000 2.04055 r41 2.03714 0.00020 0.00021 0.00027 0.00048 2.03762 a1 2.12075 0.00011 0.00001 -0.00008 -0.00007 2.12067 a2 2.07998 0.00174 0.00000 0.00012 0.00012 2.08010 a3 2.12054 0.00060 0.00000 -0.00002 -0.00002 2.12052 a4 2.11931 -0.00031 0.00008 -0.00019 -0.00011 2.11920 a5 2.13398 0.00000 0.00029 -0.00043 -0.00014 2.13384 a6 2.05945 0.00092 0.00200 -0.00183 0.00016 2.05962 a7 2.03212 -0.00011 0.00154 0.00101 0.00255 2.03467 a8 1.87196 -0.00105 -0.00042 -0.00296 -0.00338 1.86858 a9 1.93350 -0.00045 0.00018 0.00102 0.00120 1.93470 a10 1.99045 0.00054 0.00084 -0.00029 0.00055 1.99099 a11 1.97453 -0.00095 -0.00114 0.00071 -0.00043 1.97410 a12 1.91305 -0.00070 0.00133 -0.00011 0.00122 1.91427 a13 1.93543 -0.00043 -0.00012 -0.00038 -0.00050 1.93493 a14 2.09604 0.00204 0.00217 0.00301 0.00518 2.10122 a15 2.05576 0.00003 -0.00013 0.00010 -0.00003 2.05573 a16 2.12398 -0.00021 -0.00033 -0.00054 -0.00087 2.12311 a17 2.04076 -0.00013 -0.00034 -0.00052 -0.00086 2.03989 a18 2.04777 -0.00001 0.00018 0.00049 0.00067 2.04844 a19 1.82590 -0.00021 -0.00053 0.00012 -0.00041 1.82549 a20 1.85088 0.00001 0.00031 -0.00194 -0.00163 1.84925 a21 1.99423 0.00028 -0.00087 0.00341 0.00255 1.99678 a22 1.98915 -0.00014 0.00039 -0.00123 -0.00084 1.98831 a23 1.89233 0.00031 0.00027 0.00347 0.00375 1.89607 a24 1.93138 0.00007 -0.00255 -0.00341 -0.00596 1.92542 a25 2.01700 -0.00043 0.00176 -0.00010 0.00166 2.01867 a26 1.90733 -0.00005 -0.00048 -0.00067 -0.00115 1.90617 a27 1.99160 -0.00004 0.00023 0.00181 0.00204 1.99364 a28 1.94054 0.00006 0.00019 -0.00091 -0.00073 1.93981 a29 1.86721 0.00003 0.00045 -0.00014 0.00031 1.86752 a30 2.00978 0.00002 0.00041 0.00202 0.00243 2.01221 a31 1.95692 0.00024 -0.00065 -0.00106 -0.00171 1.95522 a32 1.89703 0.00004 -0.00151 -0.00023 -0.00175 1.89529 a33 1.92702 0.00000 0.00123 0.00079 0.00202 1.92904 a34 2.03212 -0.00009 0.00059 -0.00066 -0.00008 2.03205 a35 1.89408 -0.00003 0.00075 0.00021 0.00096 1.89504 a36 2.00491 -0.00008 -0.00001 0.00066 0.00064 2.00555 a37 1.95136 -0.00011 -0.00108 -0.00132 -0.00241 1.94896 a38 1.89974 0.00011 -0.00033 -0.00026 -0.00058 1.89916 a39 1.90391 -0.00003 0.00005 -0.00005 0.00000 1.90391 a40 1.89987 0.00001 0.00027 0.00034 0.00061 1.90048 d1 -0.01191 0.00054 0.00002 0.00107 0.00109 -0.01082 d2 0.01049 0.00026 -0.00030 0.00006 -0.00025 0.01024 d3 -0.00110 0.00056 0.00033 -0.00092 -0.00059 -0.00169 d4 3.12239 0.00007 -0.00031 -0.00191 -0.00222 3.12017 d6 5.66437 0.00069 0.00727 0.00670 0.01397 5.67834 d7 3.65168 -0.00069 0.00722 0.00798 0.01520 3.66688 d8 1.49516 -0.00037 0.00720 0.00593 0.01313 1.50829 d10 3.27850 -0.00020 -0.00482 -0.00425 -0.00906 3.26943 d11 1.25469 -0.00004 -0.00377 -0.00449 -0.00826 1.24643 d12 5.39529 0.00000 -0.00378 -0.00320 -0.00697 5.38832 d13 3.10386 0.00034 -0.00163 0.00052 -0.00111 3.10276 d14 3.11945 0.00016 -0.00006 0.00125 0.00119 3.12064 d15 3.14359 -0.00007 0.00013 -0.00072 -0.00059 3.14300 d16 3.15515 -0.00003 -0.00011 -0.00002 -0.00013 3.15502 d17 3.15559 -0.00018 0.00033 -0.00042 -0.00009 3.15550 d18 4.85846 0.00029 -0.00154 0.00513 0.00359 4.86205 d19 3.34818 -0.00024 0.00326 -0.01985 -0.01659 3.33159 d20 1.30932 -0.00003 0.00356 -0.02074 -0.01718 1.29214 d21 5.38056 0.00000 0.00373 -0.02219 -0.01845 5.36211 d22 3.08822 0.00001 0.04404 0.03461 0.07865 3.16687 d23 1.04986 -0.00021 0.04517 0.03408 0.07925 1.12911 d24 5.18667 0.00048 0.04581 0.03817 0.08397 5.27064 d25 3.15168 0.00014 0.00368 0.00825 0.01193 3.16361 d26 1.05776 0.00008 0.00403 0.00746 0.01149 1.06925 d27 5.21065 0.00000 0.00360 0.00679 0.01038 5.22103 d28 3.13464 0.00008 -0.00421 -0.01836 -0.02257 3.11208 d29 1.06199 -0.00021 -0.00488 -0.01976 -0.02464 1.03735 d30 5.17321 0.00012 -0.00452 -0.01957 -0.02408 5.14913 d31 3.00683 -0.00003 -0.02029 -0.01409 -0.03438 2.97246 d32 0.96721 -0.00002 -0.01992 -0.01464 -0.03457 0.93264 d33 5.11126 0.00020 -0.02204 -0.01525 -0.03730 5.07396 d34 3.17025 0.00014 -0.03328 -0.03692 -0.07020 3.10006 d35 1.08313 -0.00024 -0.03476 -0.03864 -0.07340 1.00973 d36 5.22563 -0.00007 -0.03332 -0.03784 -0.07115 5.15448 d37 0.57743 -0.00037 -0.04360 -0.05395 -0.09755 0.47988 d38 4.75549 0.00036 -0.04237 -0.05197 -0.09434 4.66115 d39 2.65517 0.00013 -0.04377 -0.05377 -0.09754 2.55763 d5 6.83730 0.00055 -0.00146 0.00290 0.00144 6.83875 d9 2.87979 0.00617 0.00000 0.00000 0.00000 2.87979 Item Value Threshold Converged? Maximum Force 0.002045 0.002500 YES RMS Force 0.000378 0.001667 YES Maximum Displacement 0.097553 0.010000 NO RMS Displacement 0.024249 0.006667 NO Predicted change in Energy=-3.441105D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.364738( 1) 3 3 N 2 1.342669( 2) 1 121.506( 42) 4 4 C 3 1.342420( 3) 2 119.181( 43) 1 -0.620( 82) 0 5 5 C 4 1.364692( 4) 3 121.497( 44) 2 0.587( 83) 0 6 6 C 1 1.403188( 5) 2 121.421( 45) 3 -0.097( 84) 0 7 7 C 6 1.533251( 6) 1 122.260( 46) 2 178.772( 85) 0 8 8 Si 7 1.960284( 7) 6 118.007( 47) 1 391.831( 86) 0 9 9 C 8 1.894956( 8) 7 116.578( 48) 6 325.345( 87) 0 10 10 C 8 1.881772( 9) 7 107.062( 49) 6 210.097( 88) 0 11 11 C 8 1.882463( 10) 7 110.850( 50) 6 86.419( 89) 0 12 12 Si 7 1.955630( 11) 6 114.076( 51) 1 165.000( 90) 0 13 13 C 12 1.882337( 12) 7 113.107( 52) 6 187.325( 91) 0 14 14 C 12 1.892801( 13) 7 109.679( 53) 6 71.415( 92) 0 15 15 C 12 1.886569( 14) 7 110.863( 54) 6 308.728( 93) 0 16 16 C 3 1.495429( 15) 2 120.391( 55) 1 177.775( 94) 0 17 17 H 1 1.061453( 16) 2 117.785( 56) 3 178.800( 95) 0 18 18 H 2 1.069133( 17) 1 121.645( 57) 6 180.081( 96) 0 19 19 H 4 1.069095( 18) 3 116.877( 58) 2 180.769( 97) 0 20 20 H 5 1.062698( 19) 4 117.367( 59) 3 180.797( 98) 0 21 21 H 7 1.098365( 20) 6 104.593( 60) 1 278.575( 99) 0 22 22 H 9 1.089334( 21) 8 105.954( 61) 7 190.886(100) 0 23 23 H 9 1.086089( 22) 8 114.407( 62) 7 74.034(101) 0 24 24 H 9 1.087906( 23) 8 113.922( 63) 7 307.226(102) 0 25 25 H 10 1.088816( 24) 8 108.637( 64) 7 181.448(103) 0 26 26 H 10 1.089359( 25) 8 110.318( 65) 7 64.693(104) 0 27 27 H 10 1.080915( 26) 8 115.661( 66) 7 301.985(105) 0 28 28 H 11 1.088280( 27) 8 109.216( 67) 7 181.262(106) 0 29 29 H 11 1.084063( 28) 8 114.227( 68) 7 61.263(107) 0 30 30 H 11 1.088672( 29) 8 111.143( 69) 7 299.143(108) 0 31 31 H 13 1.089288( 30) 12 107.001( 70) 7 178.309(109) 0 32 32 H 13 1.083147( 31) 12 115.291( 71) 7 59.436(110) 0 33 33 H 13 1.086536( 32) 12 112.026( 72) 7 295.023(111) 0 34 34 H 14 1.088753( 33) 12 108.592( 73) 7 170.309(112) 0 35 35 H 14 1.088845( 34) 12 110.526( 74) 7 53.436(113) 0 36 36 H 14 1.085353( 35) 12 116.428( 75) 7 290.716(114) 0 37 37 H 15 1.088914( 36) 12 108.578( 76) 7 177.620(115) 0 38 38 H 15 1.085326( 37) 12 114.909( 77) 7 57.853(116) 0 39 39 H 15 1.086099( 38) 12 111.667( 78) 7 295.330(117) 0 40 40 H 16 1.078034( 39) 3 108.814( 79) 2 27.495(118) 0 41 41 H 16 1.079813( 40) 3 109.086( 80) 2 267.064(119) 0 42 42 H 16 1.078260( 41) 3 108.890( 81) 2 146.541(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.364738 3 7 0 1.144746 0.000000 2.066391 4 6 0 2.315238 -0.012677 1.409215 5 6 0 2.367283 -0.013632 0.045516 6 6 0 1.197417 0.002029 -0.731523 7 6 0 1.220057 -0.025710 -2.264356 8 14 0 -0.248230 0.850913 -3.222677 9 6 0 -1.959584 0.764993 -2.413514 10 6 0 -0.481531 -0.076761 -4.843189 11 6 0 0.110952 2.682409 -3.468188 12 14 0 2.950229 0.444509 -3.045308 13 6 0 2.892907 0.616032 -4.918938 14 6 0 4.187640 -0.955543 -2.743043 15 6 0 3.589830 2.069792 -2.332211 16 6 0 1.116173 0.050084 3.560707 17 1 0 -0.938866 -0.019672 -0.494799 18 1 0 -0.910164 -0.002822 1.925666 19 1 0 3.203431 -0.025016 2.004131 20 1 0 3.328703 -0.037148 -0.406639 21 1 0 1.079212 -1.083587 -2.524098 22 1 0 -2.664043 1.120651 -3.164442 23 1 0 -2.080495 1.411926 -1.549542 24 1 0 -2.275377 -0.243570 -2.155415 25 1 0 -1.276442 0.406159 -5.409250 26 1 0 -0.807756 -1.098159 -4.650765 27 1 0 0.386385 -0.121830 -5.485891 28 1 0 -0.728937 3.146448 -3.981617 29 1 0 0.998409 2.886766 -4.056280 30 1 0 0.222121 3.192293 -2.512748 31 1 0 3.891499 0.906605 -5.242868 32 1 0 2.207272 1.365890 -5.294205 33 1 0 2.666535 -0.327560 -5.407763 34 1 0 5.085092 -0.757681 -3.326835 35 1 0 3.784960 -1.903733 -3.095700 36 1 0 4.508888 -1.103140 -1.716883 37 1 0 4.570548 2.273858 -2.759156 38 1 0 3.704501 2.081783 -1.253026 39 1 0 2.948103 2.904608 -2.598441 40 1 0 0.195142 -0.391243 3.905802 41 1 0 1.182352 1.079228 3.880831 42 1 0 1.948887 -0.516985 3.944977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364738 0.000000 3 N 2.362290 1.342669 0.000000 4 C 2.710419 2.315700 1.342420 0.000000 5 C 2.367760 2.710085 2.361931 1.364692 0.000000 6 C 1.403188 2.414149 2.798410 2.415056 1.404500 7 C 2.572257 3.828775 4.331477 3.833368 2.579105 8 Si 3.342352 4.672264 5.535221 5.363915 4.274276 9 C 3.201598 4.324392 5.503782 5.787238 5.037347 10 C 4.867673 6.227047 7.098799 6.849713 5.658548 11 C 4.385882 5.528544 6.236635 5.992614 4.970491 12 Si 4.263255 5.324467 5.439377 4.522721 3.178508 13 C 5.739717 6.944997 7.227058 6.385490 5.031755 14 C 5.096438 5.943337 5.770869 4.651466 3.460775 15 C 4.755011 5.553228 5.441523 4.467608 3.389522 16 C 3.731888 2.463865 1.495429 2.463862 3.731743 17 H 1.061453 2.083202 3.301744 3.770213 3.350014 18 H 2.129928 1.069133 2.059724 3.266502 3.778457 19 H 3.778774 3.266714 2.059778 1.069095 2.129659 20 H 3.353654 3.770864 3.299534 2.079672 1.062698 21 H 2.951259 4.178744 4.717101 4.259760 3.067058 22 H 4.285636 5.372751 6.566912 6.855363 6.074921 23 H 2.953485 3.849029 5.046849 5.486912 4.935499 24 H 3.143641 4.198588 5.438769 5.816669 5.143079 25 H 5.572634 6.905156 7.868438 7.717969 6.573235 26 H 4.846446 6.168038 7.080847 6.903240 5.771666 27 H 5.500831 6.862598 7.591239 7.160647 5.876404 28 H 5.126866 6.246198 7.070305 6.950405 5.982514 29 H 5.077760 6.222352 6.770666 6.325538 5.206808 30 H 4.068657 5.027421 5.657780 5.480398 4.628648 31 H 6.591917 7.721797 7.860779 6.897818 5.580061 32 H 5.896296 7.146973 7.561282 6.844555 5.517364 33 H 6.038344 7.285909 7.634534 6.833282 5.470498 34 H 6.123731 6.960108 6.722149 5.536903 4.394639 35 H 5.247235 6.151880 6.102632 5.102003 3.930589 36 H 4.949209 5.571658 5.181460 3.971611 2.979857 37 H 5.802869 6.562533 6.339752 5.262127 4.237119 38 H 4.430262 4.990976 4.680245 3.661194 2.804483 39 H 4.886712 5.730170 5.783554 4.997237 3.980450 40 H 3.930196 2.578403 2.106716 3.297130 4.445514 41 H 4.198040 2.982184 2.111479 2.929945 4.160294 42 H 4.430382 3.274610 2.107844 2.611251 3.954013 6 7 8 9 10 6 C 0.000000 7 C 1.533251 0.000000 8 Si 3.002724 1.960284 0.000000 9 C 3.657576 3.279874 1.894956 0.000000 10 C 4.441945 3.090047 1.881772 2.965891 0.000000 11 C 3.981731 3.164370 1.882463 3.012631 3.139217 12 Si 2.936281 1.955630 3.229051 4.960660 3.909102 13 C 4.559181 3.202666 3.577599 5.463151 3.445655 14 C 3.728887 3.146472 4.813552 6.391964 5.194615 15 C 3.544219 3.164105 4.124234 5.701325 5.242965 16 C 4.293268 5.826482 6.965431 6.757417 8.555362 17 H 2.149468 2.791472 2.945542 2.310635 4.372746 18 H 3.391544 4.700494 5.260462 4.529824 6.782816 19 H 3.392437 4.706777 6.324614 6.840791 7.776080 20 H 2.156262 2.810272 4.638230 5.712876 5.848284 21 H 2.099014 1.098365 2.447938 3.558617 2.971161 22 H 4.699072 4.148557 2.431522 1.089334 3.002556 23 H 3.660829 3.670341 2.543877 1.086089 3.952339 24 H 3.761394 3.503910 2.538949 1.087906 3.235712 25 H 5.307017 4.038487 2.456852 3.093522 1.088816 26 H 4.537796 3.310154 2.480198 3.131028 1.089359 27 H 4.824638 3.329045 2.543836 3.966047 1.080915 28 H 4.915416 4.100018 2.465066 3.105603 3.345533 29 H 4.406282 3.426753 2.528577 3.993786 3.404694 30 H 3.781765 3.378331 2.491443 3.265190 4.075879 31 H 5.331846 4.108206 4.606694 6.500806 4.500016 32 H 4.868058 3.477230 3.253601 5.101191 3.084529 33 H 4.912653 3.473387 3.828740 5.617844 3.208109 34 H 4.735697 4.074696 5.571602 7.264995 5.809499 35 H 3.989567 3.285853 4.885777 6.370813 4.959283 36 H 3.627420 3.503854 5.358723 6.768777 5.977585 37 H 4.544285 4.093731 5.045815 6.711093 5.949126 38 H 3.298911 3.411272 4.584611 5.929800 5.922115 39 H 3.869787 3.418263 3.850179 5.357009 5.068514 40 H 4.760672 6.265374 7.249466 6.775949 8.780753 41 H 4.736496 6.243848 7.249726 7.041966 8.956190 42 H 4.764844 6.271233 7.620613 7.572980 9.128669 11 12 13 14 15 11 C 0.000000 12 Si 3.639852 0.000000 13 C 3.756843 1.882337 0.000000 14 C 5.511798 1.892801 2.980050 0.000000 15 C 3.710571 1.886569 3.047995 3.111079 0.000000 16 C 7.572647 6.867224 8.682250 7.083959 6.702588 17 H 4.152639 4.673930 5.887241 5.675520 5.315170 18 H 6.111204 6.309780 7.854612 6.977975 6.532625 19 H 6.843965 5.077539 6.959616 4.936620 4.831293 20 H 5.207974 2.708839 4.580109 2.653301 2.866219 21 H 4.001444 2.471324 3.451587 3.118760 4.035322 22 H 3.198741 5.656095 5.849153 7.171731 6.380000 23 H 3.177699 5.336797 6.059786 6.805797 5.761766 24 H 3.997411 5.345308 5.923439 6.528614 6.307420 25 H 3.297559 4.842979 4.203323 6.230496 5.993033 26 H 4.066350 4.368039 4.087208 5.349180 5.894944 27 H 3.465652 3.584757 2.673674 4.761075 5.001097 28 H 1.088280 4.659765 4.516561 6.521742 4.746733 29 H 1.084063 3.285770 3.080509 5.163247 3.217969 30 H 1.088672 3.908518 4.422666 5.743076 3.554444 31 H 4.538227 2.434911 1.089288 3.131201 3.148958 32 H 3.076056 2.541351 1.083147 3.977353 3.343704 33 H 4.399190 2.501553 1.086536 3.131909 4.007342 34 H 6.049485 2.466203 3.037688 1.088753 3.349580 35 H 5.888105 2.492700 3.235609 1.088845 4.050913 36 H 6.061295 2.566972 3.977449 1.085353 3.360177 37 H 4.534054 2.460454 3.198049 3.252062 1.088914 38 H 4.263953 2.542020 4.030635 3.417444 1.085326 39 H 2.975778 2.500356 3.259652 4.056862 1.086099 40 H 7.989378 7.523757 9.282703 7.775965 7.516210 41 H 7.597775 7.176327 8.976441 7.552997 6.736398 42 H 8.280650 7.126798 8.985760 7.066397 6.984783 16 17 18 19 20 16 C 0.000000 17 H 4.546996 0.000000 18 H 2.604265 2.420694 0.000000 19 H 2.604844 4.837696 4.114402 0.000000 20 H 4.543428 4.268515 4.838266 2.414054 0.000000 21 H 6.189623 3.053294 4.992601 5.112508 3.261729 22 H 7.788695 3.376917 5.499771 7.902781 6.697684 23 H 6.179640 2.113120 3.930427 6.527884 5.715371 24 H 6.653036 2.143371 4.310103 6.882363 5.874226 25 H 9.290399 4.944403 7.355434 8.672565 6.813956 26 H 8.511653 4.295624 6.667811 7.844036 6.020684 27 H 9.077615 5.165049 7.525050 8.002847 5.870537 28 H 8.359339 4.714476 6.696771 7.832680 6.275363 29 H 8.128906 4.988443 6.912022 7.075958 5.224884 30 H 6.896351 3.966954 5.584832 6.296148 4.951347 31 H 9.270329 6.836269 8.675881 7.338962 4.959488 32 H 9.018387 5.903581 7.982375 7.496176 5.207151 33 H 9.109319 6.101715 8.165623 7.437470 5.053122 34 H 7.990184 6.697250 8.006352 5.700583 3.483047 35 H 7.432872 5.712171 7.132444 5.465898 3.305051 36 H 6.379138 5.687303 6.621554 4.088094 2.060561 37 H 7.537808 6.382886 7.561021 5.462851 3.523814 38 H 5.830890 5.152852 5.978695 3.911362 2.312458 39 H 7.031315 5.299552 6.618679 5.461828 3.688195 40 H 1.078034 4.559531 2.300763 3.577747 5.342447 41 H 1.079813 4.985307 3.061393 2.970878 4.922959 42 H 1.078260 5.319591 3.537818 2.362794 4.590283 21 22 23 24 25 21 H 0.000000 22 H 4.390974 0.000000 23 H 4.142594 1.741629 0.000000 24 H 3.477760 1.740775 1.773620 0.000000 25 H 4.011552 2.734062 4.068834 3.465178 0.000000 26 H 2.843162 3.252395 4.187837 3.018444 1.748696 27 H 3.190173 4.029640 4.892111 4.265193 1.746322 28 H 4.825655 2.918263 3.278760 4.149544 3.138005 29 H 4.256502 4.162702 4.235391 4.912226 3.627518 30 H 4.360949 3.611972 3.065863 4.262668 4.289284 31 H 4.388797 6.880465 7.039938 6.991826 5.194780 32 H 3.865999 5.322193 5.692940 5.704078 3.615326 33 H 3.377380 5.961951 6.359715 5.916697 4.010662 34 H 4.098498 7.975186 7.694908 7.470812 6.794122 35 H 2.884518 7.123290 6.912869 6.353578 6.025438 36 H 3.523444 7.647981 7.055036 6.852548 7.027204 37 H 4.849445 7.337128 6.814872 7.319060 6.685700 38 H 4.304339 6.718306 5.831194 6.479237 6.700127 39 H 4.404994 5.915998 5.349307 6.114903 5.655941 40 H 6.527215 7.774903 6.179864 6.547032 9.464228 41 H 6.761030 8.026976 6.343959 7.081099 9.633499 42 H 6.551817 8.631618 7.081410 7.425224 9.937631 26 27 28 29 30 26 H 0.000000 27 H 1.754031 0.000000 28 H 4.297750 3.766752 0.000000 29 H 4.415344 3.386741 1.748351 0.000000 30 H 4.903034 4.455331 1.750482 1.754554 0.000000 31 H 5.143215 3.660951 5.287350 3.701216 5.112951 32 H 3.946637 2.359170 3.676220 2.303665 3.874671 33 H 3.638346 2.290745 5.062790 3.865364 5.171618 34 H 6.049328 5.209959 7.033768 5.524044 6.317715 35 H 4.915304 4.520896 6.831137 5.624630 6.245249 36 H 6.072429 5.671281 7.114972 5.806512 6.120500 37 H 6.623808 5.539100 5.508209 3.849463 4.451187 38 H 6.482061 5.812310 5.313576 3.978588 3.866149 39 H 5.860089 4.905007 3.936023 2.434526 2.742460 40 H 8.644095 9.397503 8.693708 8.647851 7.351207 41 H 9.027164 9.476898 8.351318 8.142405 6.801834 42 H 9.045642 9.567593 9.133585 8.746945 7.644781 31 32 33 34 35 31 H 0.000000 32 H 1.746482 0.000000 33 H 1.746680 1.758292 0.000000 34 H 2.804585 4.081904 3.219423 0.000000 35 H 3.538317 4.244167 3.013441 1.748487 0.000000 36 H 4.105219 4.918412 4.197426 1.744506 1.751046 37 H 2.915358 3.582730 4.172261 3.126858 4.264115 38 H 4.163514 4.368675 4.913669 3.777468 4.391612 39 H 3.446013 3.191179 4.291675 4.302283 4.905888 40 H 9.952168 9.579995 9.636095 8.738245 8.012207 41 H 9.518990 9.236554 9.511037 8.399766 8.021447 42 H 9.498256 9.432628 9.382145 7.922940 7.407116 36 37 38 39 40 36 H 0.000000 37 H 3.534720 0.000000 38 H 3.317519 1.747958 0.000000 39 H 4.390357 1.748143 1.749092 0.000000 40 H 7.122485 8.406463 6.711555 7.794011 0.000000 41 H 6.867530 7.549599 5.807138 6.959229 1.771297 42 H 6.241301 7.720578 6.070833 7.451313 1.758684 41 42 41 H 0.000000 42 H 1.771888 0.000000 Interatomic angles: C1-C2-N3=121.5055 C2-N3-C4=119.1809 N3-C4-C5=121.4966 C2-C1-C6=121.4214 C1-C6-C7=122.26 C6-C7-Si8=118.0073 C7-Si8-C9=116.5781 C7-Si8-C10=107.0617 C9-Si8-C10=103.4976 C7-Si8-C11=110.8503 C9-Si8-C11=105.7906 C10-Si8-C11=113.0152 C6-C7-Si12=114.0755 Si8-C7-Si12=111.0952 C7-Si12-C13=113.1074 C7-Si12-C14=109.6795 C13-Si12-C14=104.2564 C7-Si12-C15=110.8635 C13-Si12-C15=107.9423 C14-Si12-C15=110.8075 C2-N3-C16=120.3912 C4-N3-C16=120.4082 C2-C1-H17=117.7848 C6-C1-H17=120.7844 C1-C2-H18=121.6452 N3-C2-H18=116.8491 N3-C4-H19=116.8772 C5-C4-H19=121.6259 C4-C5-H20=117.3669 C6-C7-H21=104.5928 Si8-C7-H21=102.6533 Si12-C7-H21=104.5126 Si8-C9-H22=105.9542 Si8-C9-H23=114.4069 H22-C9-H23=106.3735 Si8-C9-H24=113.9219 H22-C9-H24=106.171 H23-C9-H24=109.3399 Si8-C10-H25=108.637 Si8-C10-H26=110.3184 H25-C10-H26=106.8017 Si8-C10-H27=115.661 H25-C10-H27=107.1923 H26-C10-H27=107.8417 Si8-C11-H28=109.2158 Si8-C11-H29=114.2273 H28-C11-H29=107.1861 Si8-C11-H30=111.1431 H28-C11-H30=107.0464 H29-C11-H30=107.7109 Si12-C13-H31=107.0013 Si12-C13-H32=115.2911 H31-C13-H32=107.0133 Si12-C13-H33=112.0257 H31-C13-H33=106.7903 H32-C13-H33=108.2682 Si12-C14-H34=108.5921 Si12-C14-H35=110.5259 H34-C14-H35=106.8241 Si12-C14-H36=116.4277 H34-C14-H36=106.72 H35-C14-H36=107.293 Si12-C15-H37=108.5775 Si12-C15-H38=114.9095 H37-C15-H38=107.0159 Si12-C15-H39=111.667 H37-C15-H39=106.9773 H38-C15-H39=107.318 N3-C16-H40=108.8136 N3-C16-H41=109.0863 H40-C16-H41=110.3425 N3-C16-H42=108.8896 H40-C16-H42=109.2944 H41-C16-H42=110.3803 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.722742 1.213827 -0.378884 2 6 0 -3.076372 1.196690 -0.205966 3 7 0 -3.742727 0.049701 0.001752 4 6 0 -3.062228 -1.107170 0.027469 5 6 0 -1.708402 -1.141894 -0.140858 6 6 0 -0.965972 0.032682 -0.345286 7 6 0 0.551512 0.026472 -0.564517 8 14 0 1.573377 1.591487 0.026447 9 6 0 0.715855 3.273736 -0.133415 10 6 0 3.059012 1.745258 -1.118239 11 6 0 2.054513 1.431995 1.839383 12 14 0 1.429451 -1.634020 -0.020019 13 6 0 3.307734 -1.535280 -0.094158 14 6 0 0.987079 -3.016845 -1.234431 15 6 0 0.941319 -2.106264 1.740054 16 6 0 -5.219376 0.064666 0.237531 17 1 0 -1.258690 2.151430 -0.558431 18 1 0 -3.656612 2.094289 -0.232147 19 1 0 -3.630884 -1.999049 0.182862 20 1 0 -1.238009 -2.094619 -0.121558 21 1 0 0.673611 0.057401 -1.655636 22 1 0 1.486805 4.021361 0.049178 23 1 0 -0.063555 3.451823 0.601701 24 1 0 0.325953 3.477343 -1.128432 25 1 0 3.660128 2.594014 -0.796069 26 1 0 2.732382 1.958699 -2.135322 27 1 0 3.713297 0.885604 -1.154050 28 1 0 2.599908 2.322803 2.144927 29 1 0 2.686233 0.578721 2.058578 30 1 0 1.173291 1.363628 2.474977 31 1 0 3.691066 -2.493210 0.255094 32 1 0 3.755714 -0.769214 0.526861 33 1 0 3.669089 -1.404299 -1.110439 34 1 0 1.613984 -3.880800 -1.020060 35 1 0 1.208244 -2.712765 -2.256295 36 1 0 -0.040828 -3.364813 -1.216673 37 1 0 1.415580 -3.054318 1.989059 38 1 0 -0.124623 -2.232555 1.900522 39 1 0 1.292877 -1.376198 2.463257 40 1 0 -5.640490 0.929201 -0.249708 41 1 0 -5.406877 0.104165 1.300206 42 1 0 -5.649695 -0.828332 -0.186763 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5618311 0.3008507 0.2257311 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1418.2331005453 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65626299 A.U. after 11 cycles Convg = 0.6541D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000181127 -0.003069554 -0.000228022 2 6 0.000132499 -0.000093192 0.000095897 3 7 -0.000803847 0.000518261 -0.000069729 4 6 0.000132893 -0.000094865 -0.000057792 5 6 0.000084715 0.000002696 0.000215185 6 6 0.000144498 0.003159030 -0.000058778 7 6 -0.000890370 0.001895521 0.000060840 8 14 0.000204656 -0.000395300 -0.000106013 9 6 -0.000028068 0.000183630 0.000029806 10 6 -0.000501561 0.000034019 -0.000046311 11 6 0.000047299 0.000020908 0.000221560 12 14 0.000317235 -0.001789228 -0.000043933 13 6 -0.000098473 -0.000182891 0.000080096 14 6 0.000003364 -0.000050050 -0.000046733 15 6 0.000076041 0.000043387 0.000060588 16 6 0.000503974 -0.000302441 0.000043706 17 1 0.000001362 -0.000051489 0.000011943 18 1 0.000056397 0.000031960 -0.000107539 19 1 0.000044590 0.000046065 0.000081902 20 1 0.000081843 0.000125249 -0.000000632 21 1 0.000026258 -0.000034249 0.000025853 22 1 -0.000016769 0.000069075 0.000035883 23 1 -0.000091445 0.000089976 -0.000040291 24 1 0.000098352 -0.000020768 0.000031740 25 1 -0.000006896 -0.000109466 -0.000101169 26 1 0.000149285 0.000068185 -0.000105429 27 1 0.000489389 -0.000032302 0.000001413 28 1 -0.000008069 -0.000027864 0.000043427 29 1 0.000049480 -0.000032259 -0.000058791 30 1 0.000019692 0.000033514 -0.000012262 31 1 0.000035184 -0.000016399 -0.000032694 32 1 -0.000125918 0.000013958 -0.000008666 33 1 -0.000100096 0.000065398 -0.000061303 34 1 0.000010595 -0.000031527 -0.000011464 35 1 0.000013059 -0.000016419 0.000014361 36 1 -0.000084842 -0.000046370 0.000075448 37 1 -0.000005984 0.000040690 -0.000036527 38 1 -0.000108415 -0.000030063 0.000115385 39 1 -0.000002206 -0.000015555 -0.000035725 40 1 -0.000072013 0.000166788 0.000058495 41 1 -0.000120539 -0.000171079 -0.000071861 42 1 0.000161725 0.000005020 0.000038136 ------------------------------------------------------------------- Cartesian Forces: Max 0.003159030 RMS 0.000486372 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000226( 1) 3 N 2 0.000135( 2) 1 0.000669( 42) 4 C 3 0.000182( 3) 2 0.001563( 43) 1 0.000669( 82) 0 5 C 4 -0.000208( 4) 3 0.000514( 44) 2 0.000266( 83) 0 6 C 1 -0.000319( 5) 2 0.000253( 45) 3 0.001252( 84) 0 7 C 6 -0.000052( 6) 1 0.000108( 46) 2 0.000610( 85) 0 8 Si 7 -0.000305( 7) 6 0.001996( 47) 1 0.000977( 86) 0 9 C 8 0.000044( 8) 7 0.000437( 48) 6 0.000926( 87) 0 10 C 8 0.000220( 9) 7 -0.000897( 49) 6 -0.001070( 88) 0 11 C 8 -0.000010( 10) 7 -0.000610( 50) 6 -0.000220( 89) 0 12 Si 7 -0.000574( 11) 6 0.001308( 51) 1 0.006760( 90) 0 13 C 12 0.000020( 12) 7 -0.001236( 52) 6 0.000027( 91) 0 14 C 12 0.000074( 13) 7 -0.000620( 53) 6 0.000144( 92) 0 15 C 12 0.000059( 14) 7 -0.000526( 54) 6 0.000051( 93) 0 16 C 3 0.000049( 15) 2 0.001399( 55) 1 0.000537( 94) 0 17 H 1 -0.000006( 16) 2 -0.000021( 56) 3 -0.000091( 95) 0 18 H 2 -0.000105( 17) 1 -0.000125( 57) 6 -0.000055( 96) 0 19 H 4 0.000082( 18) 3 -0.000088( 58) 2 -0.000084( 97) 0 20 H 5 0.000072( 19) 4 -0.000066( 59) 3 -0.000227( 98) 0 21 H 7 0.000024( 20) 6 -0.000066( 60) 1 -0.000062( 99) 0 22 H 9 0.000009( 21) 8 0.000053( 61) 7 -0.000148( 100) 0 23 H 9 0.000032( 22) 8 0.000109( 62) 7 0.000223( 101) 0 24 H 9 -0.000002( 23) 8 -0.000166( 63) 7 0.000128( 102) 0 25 H 10 0.000009( 24) 8 0.000302( 64) 7 -0.000050( 103) 0 26 H 10 -0.000127( 25) 8 0.000182( 65) 7 -0.000229( 104) 0 27 H 10 0.000393( 26) 8 -0.000490( 66) 7 0.000309( 105) 0 28 H 11 -0.000026( 27) 8 -0.000056( 67) 7 0.000070( 106) 0 29 H 11 0.000066( 28) 8 -0.000093( 68) 7 0.000041( 107) 0 30 H 11 0.000007( 29) 8 0.000078( 69) 7 0.000025( 108) 0 31 H 13 0.000038( 30) 12 0.000041( 70) 7 0.000055( 109) 0 32 H 13 0.000092( 31) 12 -0.000058( 71) 7 -0.000152( 110) 0 33 H 13 -0.000008( 32) 12 0.000162( 72) 7 0.000206( 111) 0 34 H 14 0.000009( 33) 12 0.000055( 73) 7 -0.000040( 112) 0 35 H 14 0.000005( 34) 12 0.000047( 74) 7 -0.000020( 113) 0 36 H 14 0.000053( 35) 12 -0.000074( 75) 7 0.000192( 114) 0 37 H 15 0.000017( 36) 12 0.000030( 76) 7 0.000098( 115) 0 38 H 15 0.000103( 37) 12 -0.000141( 77) 7 -0.000192( 116) 0 39 H 15 -0.000002( 38) 12 -0.000060( 78) 7 -0.000050( 117) 0 40 H 16 0.000012( 39) 3 0.000132( 79) 2 -0.000345( 118) 0 41 H 16 -0.000192( 40) 3 -0.000027( 80) 2 0.000211( 119) 0 42 H 16 0.000136( 41) 3 -0.000019( 81) 2 0.000184( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.006760223 RMS 0.000753598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 34 out of a maximum of 130 on scan point 7 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 31 32 33 34 Trust test= 7.52D-01 RLast= 2.66D-01 DXMaxT set to 2.00D-01 Eigenvalues --- 0.00034 0.00090 0.00239 0.00332 0.00417 Eigenvalues --- 0.00604 0.00766 0.02092 0.03577 0.03963 Eigenvalues --- 0.04205 0.06773 0.07561 0.07655 0.07771 Eigenvalues --- 0.07854 0.07992 0.08082 0.08112 0.08261 Eigenvalues --- 0.08430 0.08624 0.08722 0.09179 0.09531 Eigenvalues --- 0.09698 0.10715 0.12937 0.13300 0.15750 Eigenvalues --- 0.16792 0.17567 0.17813 0.18323 0.18494 Eigenvalues --- 0.18673 0.19306 0.19603 0.19866 0.20113 Eigenvalues --- 0.20483 0.20597 0.21263 0.21779 0.22211 Eigenvalues --- 0.23053 0.24294 0.26020 0.26814 0.28277 Eigenvalues --- 0.29929 0.30112 0.30201 0.30616 0.31109 Eigenvalues --- 0.31422 0.31468 0.31728 0.32273 0.32448 Eigenvalues --- 0.32582 0.32815 0.33127 0.33572 0.33720 Eigenvalues --- 0.33768 0.34104 0.34235 0.34440 0.35111 Eigenvalues --- 0.35134 0.35616 0.36233 0.36405 0.37611 Eigenvalues --- 0.37673 0.38325 0.38333 0.38354 0.38404 Eigenvalues --- 0.38437 0.38495 0.38519 0.38540 0.38576 Eigenvalues --- 0.38617 0.38755 0.38952 0.39174 0.39289 Eigenvalues --- 0.39414 0.39515 0.39794 0.39964 0.40447 Eigenvalues --- 0.40720 0.41018 0.41184 0.41253 0.41318 Eigenvalues --- 0.41621 0.43882 0.44669 0.45837 0.47270 Eigenvalues --- 0.48376 0.49078 0.49693 0.51845 0.56233 Eigenvalues --- 0.57991 0.60164 0.61839 0.75958 0.83876 Eigenvalues --- 0.92871 2.11752 3.46843 24.160071000.00000 RFO step: Lambda=-5.06780803D-05. Quartic linear search produced a step of 0.08645. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57898 0.00023 0.00009 0.00070 0.00079 2.57977 r2 2.53728 0.00014 -0.00011 -0.00082 -0.00093 2.53634 r3 2.53681 0.00018 0.00013 0.00079 0.00093 2.53774 r4 2.57889 -0.00021 -0.00009 -0.00065 -0.00074 2.57815 r5 2.65164 -0.00032 -0.00013 -0.00069 -0.00082 2.65082 r6 2.89742 -0.00005 -0.00004 -0.00050 -0.00054 2.89688 r7 3.70440 -0.00030 -0.00006 -0.00054 -0.00059 3.70381 r8 3.58095 0.00004 -0.00005 0.00018 0.00013 3.58108 r9 3.55603 0.00022 -0.00004 0.00082 0.00077 3.55681 r10 3.55734 -0.00001 0.00002 0.00041 0.00043 3.55777 r11 3.69561 -0.00057 -0.00002 -0.00150 -0.00151 3.69409 r12 3.55710 0.00002 0.00005 -0.00019 -0.00013 3.55697 r13 3.57688 0.00007 0.00006 0.00082 0.00088 3.57776 r14 3.56510 0.00006 -0.00008 -0.00025 -0.00033 3.56477 r15 2.82595 0.00005 0.00000 0.00006 0.00006 2.82601 r16 2.00585 -0.00001 0.00002 0.00001 0.00003 2.00588 r17 2.02037 -0.00010 -0.00003 -0.00022 -0.00025 2.02012 r18 2.02030 0.00008 0.00003 0.00020 0.00022 2.02052 r19 2.00821 0.00007 0.00002 0.00010 0.00012 2.00833 r20 2.07561 0.00002 0.00001 0.00029 0.00029 2.07590 r21 2.05854 0.00001 0.00003 -0.00008 -0.00006 2.05849 r22 2.05241 0.00003 -0.00002 0.00033 0.00032 2.05273 r23 2.05584 0.00000 0.00000 -0.00011 -0.00011 2.05573 r24 2.05756 0.00001 0.00001 -0.00024 -0.00023 2.05733 r25 2.05859 -0.00013 -0.00001 -0.00042 -0.00043 2.05816 r26 2.04263 0.00039 0.00003 0.00107 0.00110 2.04373 r27 2.05655 -0.00003 0.00000 0.00002 0.00002 2.05657 r28 2.04858 0.00007 -0.00003 0.00008 0.00006 2.04864 r29 2.05729 0.00001 -0.00001 -0.00011 -0.00012 2.05717 r30 2.05846 0.00004 0.00000 0.00009 0.00009 2.05855 r31 2.04685 0.00009 -0.00002 0.00031 0.00029 2.04714 r32 2.05326 -0.00001 0.00001 -0.00021 -0.00020 2.05306 r33 2.05744 0.00001 0.00000 0.00000 0.00000 2.05745 r34 2.05762 0.00000 0.00000 0.00004 0.00004 2.05766 r35 2.05102 0.00005 0.00000 0.00000 0.00001 2.05103 r36 2.05775 0.00002 0.00001 0.00000 0.00001 2.05776 r37 2.05097 0.00010 0.00001 0.00039 0.00039 2.05136 r38 2.05243 0.00000 -0.00002 -0.00029 -0.00031 2.05211 r39 2.03719 0.00001 -0.00004 -0.00006 -0.00010 2.03709 r40 2.04055 -0.00019 0.00000 -0.00030 -0.00030 2.04025 r41 2.03762 0.00014 0.00004 0.00031 0.00035 2.03796 a1 2.12067 0.00067 -0.00001 -0.00008 -0.00008 2.12059 a2 2.08010 0.00156 0.00001 0.00010 0.00011 2.08020 a3 2.12052 0.00051 0.00000 0.00007 0.00007 2.12059 a4 2.11920 0.00025 -0.00001 0.00006 0.00005 2.11926 a5 2.13384 0.00011 -0.00001 -0.00004 -0.00005 2.13379 a6 2.05962 0.00200 0.00001 0.00327 0.00329 2.06290 a7 2.03467 0.00044 0.00022 0.00157 0.00179 2.03646 a8 1.86858 -0.00090 -0.00029 -0.00092 -0.00122 1.86736 a9 1.93470 -0.00061 0.00010 -0.00165 -0.00154 1.93316 a10 1.99099 0.00131 0.00005 0.00206 0.00210 1.99310 a11 1.97410 -0.00124 -0.00004 -0.00289 -0.00293 1.97117 a12 1.91427 -0.00062 0.00011 -0.00001 0.00009 1.91436 a13 1.93493 -0.00053 -0.00004 -0.00038 -0.00042 1.93451 a14 2.10122 0.00140 0.00045 0.00333 0.00377 2.10500 a15 2.05573 -0.00002 0.00000 -0.00022 -0.00022 2.05551 a16 2.12311 -0.00013 -0.00008 -0.00040 -0.00047 2.12264 a17 2.03989 -0.00009 -0.00007 -0.00054 -0.00061 2.03928 a18 2.04844 -0.00007 0.00006 0.00013 0.00019 2.04863 a19 1.82549 -0.00007 -0.00004 -0.00053 -0.00056 1.82492 a20 1.84925 0.00005 -0.00014 0.00156 0.00142 1.85067 a21 1.99678 0.00011 0.00022 -0.00313 -0.00291 1.99387 a22 1.98831 -0.00017 -0.00007 0.00119 0.00112 1.98943 a23 1.89607 0.00030 0.00032 0.00425 0.00457 1.90065 a24 1.92542 0.00018 -0.00052 0.00168 0.00116 1.92658 a25 2.01867 -0.00049 0.00014 -0.00606 -0.00591 2.01275 a26 1.90617 -0.00006 -0.00010 -0.00102 -0.00112 1.90506 a27 1.99364 -0.00009 0.00018 -0.00024 -0.00006 1.99358 a28 1.93981 0.00008 -0.00006 0.00125 0.00119 1.94100 a29 1.86752 0.00004 0.00003 0.00095 0.00098 1.86850 a30 2.01221 -0.00006 0.00021 -0.00108 -0.00086 2.01134 a31 1.95522 0.00016 -0.00015 0.00066 0.00051 1.95573 a32 1.89529 0.00006 -0.00015 -0.00004 -0.00019 1.89510 a33 1.92904 0.00005 0.00017 0.00056 0.00074 1.92978 a34 2.03205 -0.00007 -0.00001 -0.00033 -0.00034 2.03171 a35 1.89504 0.00003 0.00008 0.00221 0.00229 1.89733 a36 2.00555 -0.00014 0.00006 -0.00221 -0.00216 2.00339 a37 1.94896 -0.00006 -0.00021 -0.00086 -0.00107 1.94789 a38 1.89916 0.00013 -0.00005 0.00013 0.00008 1.89924 a39 1.90391 -0.00003 0.00000 -0.00039 -0.00039 1.90353 a40 1.90048 -0.00002 0.00005 0.00032 0.00037 1.90085 d1 -0.01082 0.00067 0.00009 0.00025 0.00035 -0.01047 d2 0.01024 0.00027 -0.00002 -0.00092 -0.00094 0.00930 d3 -0.00169 0.00125 -0.00005 0.00168 0.00163 -0.00006 d4 3.12017 0.00061 -0.00019 0.00209 0.00190 3.12207 d6 5.67834 0.00093 0.00121 0.00822 0.00943 5.68777 d7 3.66688 -0.00107 0.00131 0.00042 0.00174 3.66862 d8 1.50829 -0.00022 0.00114 0.00415 0.00529 1.51358 d10 3.26943 0.00003 -0.00078 -0.00595 -0.00674 3.26270 d11 1.24643 0.00014 -0.00071 -0.00367 -0.00438 1.24205 d12 5.38832 0.00005 -0.00060 -0.00288 -0.00349 5.38483 d13 3.10276 0.00054 -0.00010 0.00530 0.00521 3.10796 d14 3.12064 -0.00009 0.00010 0.00017 0.00027 3.12091 d15 3.14300 -0.00005 -0.00005 0.00075 0.00070 3.14370 d16 3.15502 -0.00008 -0.00001 -0.00123 -0.00124 3.15378 d17 3.15550 -0.00023 -0.00001 -0.00151 -0.00152 3.15399 d18 4.86205 -0.00006 0.00031 -0.00061 -0.00030 4.86174 d19 3.33159 -0.00015 -0.00143 0.00883 0.00740 3.33899 d20 1.29214 0.00022 -0.00149 0.01019 0.00870 1.30084 d21 5.36211 0.00013 -0.00160 0.01145 0.00986 5.37197 d22 3.16687 -0.00005 0.00680 0.01249 0.01929 3.18616 d23 1.12911 -0.00023 0.00685 0.00772 0.01457 1.14369 d24 5.27064 0.00031 0.00726 0.01266 0.01992 5.29056 d25 3.16361 0.00007 0.00103 0.01012 0.01116 3.17477 d26 1.06925 0.00004 0.00099 0.01132 0.01231 1.08156 d27 5.22103 0.00002 0.00090 0.01023 0.01113 5.23216 d28 3.11208 0.00005 -0.00195 0.01121 0.00926 3.12133 d29 1.03735 -0.00015 -0.00213 0.01100 0.00887 1.04622 d30 5.14913 0.00021 -0.00208 0.01227 0.01018 5.15931 d31 2.97246 -0.00004 -0.00297 -0.00766 -0.01063 2.96183 d32 0.93264 -0.00002 -0.00299 -0.00762 -0.01061 0.92203 d33 5.07396 0.00019 -0.00322 -0.00796 -0.01118 5.06278 d34 3.10006 0.00010 -0.00607 -0.02508 -0.03115 3.06891 d35 1.00973 -0.00019 -0.00635 -0.02681 -0.03316 0.97658 d36 5.15448 -0.00005 -0.00615 -0.02404 -0.03019 5.12428 d37 0.47988 -0.00035 -0.00843 -0.02532 -0.03376 0.44612 d38 4.66115 0.00021 -0.00816 -0.02301 -0.03117 4.62998 d39 2.55763 0.00018 -0.00843 -0.02339 -0.03182 2.52581 d5 6.83875 0.00098 0.00012 0.00056 0.00069 6.83943 d9 2.87979 0.00676 0.00000 0.00000 0.00000 2.87979 Item Value Threshold Converged? Maximum Force 0.001996 0.002500 YES RMS Force 0.000434 0.001667 YES Maximum Displacement 0.033756 0.010000 NO RMS Displacement 0.008520 0.006667 NO Predicted change in Energy=-2.482489D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.365158( 1) 3 3 N 2 1.342174( 2) 1 121.501( 42) 4 4 C 3 1.342912( 3) 2 119.187( 43) 1 -0.600( 82) 0 5 5 C 4 1.364300( 4) 3 121.501( 44) 2 0.533( 83) 0 6 6 C 1 1.402754( 5) 2 121.425( 45) 3 -0.004( 84) 0 7 7 C 6 1.532965( 6) 1 122.257( 46) 2 178.881( 85) 0 8 8 Si 7 1.959972( 7) 6 118.196( 47) 1 391.871( 86) 0 9 9 C 8 1.895026( 8) 7 116.681( 48) 6 325.885( 87) 0 10 10 C 8 1.882181( 9) 7 106.992( 49) 6 210.196( 88) 0 11 11 C 8 1.882692( 10) 7 110.762( 50) 6 86.722( 89) 0 12 12 Si 7 1.954829( 11) 6 114.196( 51) 1 165.000( 90) 0 13 13 C 12 1.882268( 12) 7 112.940( 52) 6 186.939( 91) 0 14 14 C 12 1.893267( 13) 7 109.685( 53) 6 71.164( 92) 0 15 15 C 12 1.886395( 14) 7 110.839( 54) 6 308.528( 93) 0 16 16 C 3 1.495462( 15) 2 120.607( 55) 1 178.073( 94) 0 17 17 H 1 1.061468( 16) 2 117.772( 56) 3 178.815( 95) 0 18 18 H 2 1.069001( 17) 1 121.618( 57) 6 180.120( 96) 0 19 19 H 4 1.069213( 18) 3 116.842( 58) 2 180.698( 97) 0 20 20 H 5 1.062763( 19) 4 117.378( 59) 3 180.710( 98) 0 21 21 H 7 1.098521( 20) 6 104.560( 60) 1 278.557( 99) 0 22 22 H 9 1.089304( 21) 8 106.035( 61) 7 191.310(100) 0 23 23 H 9 1.086256( 22) 8 114.240( 62) 7 74.533(101) 0 24 24 H 9 1.087847( 23) 8 113.986( 63) 7 307.791(102) 0 25 25 H 10 1.088693( 24) 8 108.899( 64) 7 182.554(103) 0 26 26 H 10 1.089131( 25) 8 110.385( 65) 7 65.528(104) 0 27 27 H 10 1.081497( 26) 8 115.322( 66) 7 303.127(105) 0 28 28 H 11 1.088290( 27) 8 109.152( 67) 7 181.901(106) 0 29 29 H 11 1.084093( 28) 8 114.224( 68) 7 61.969(107) 0 30 30 H 11 1.088610( 29) 8 111.211( 69) 7 299.781(108) 0 31 31 H 13 1.089335( 30) 12 107.057( 70) 7 178.839(109) 0 32 32 H 13 1.083298( 31) 12 115.242( 71) 7 59.944(110) 0 33 33 H 13 1.086433( 32) 12 112.055( 72) 7 295.607(111) 0 34 34 H 14 1.088753( 33) 12 108.581( 73) 7 169.700(112) 0 35 35 H 14 1.088866( 34) 12 110.568( 74) 7 52.828(113) 0 36 36 H 14 1.085358( 35) 12 116.408( 75) 7 290.076(114) 0 37 37 H 15 1.088919( 36) 12 108.709( 76) 7 175.835(115) 0 38 38 H 15 1.085535( 37) 12 114.786( 77) 7 55.954(116) 0 39 39 H 15 1.085932( 38) 12 111.606( 78) 7 293.600(117) 0 40 40 H 16 1.077983( 39) 3 108.818( 79) 2 25.561(118) 0 41 41 H 16 1.079653( 40) 3 109.064( 80) 2 265.278(119) 0 42 42 H 16 1.078444( 41) 3 108.911( 81) 2 144.718(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.365158 3 7 0 1.144383 0.000000 2.066456 4 6 0 2.315320 -0.012273 1.409060 5 6 0 2.367466 -0.013913 0.045758 6 6 0 1.197009 0.000076 -0.731361 7 6 0 1.219414 -0.025234 -2.263954 8 14 0 -0.243142 0.855993 -3.226169 9 6 0 -1.955235 0.791129 -2.416445 10 6 0 -0.475494 -0.074561 -4.845640 11 6 0 0.129456 2.684242 -3.477574 12 14 0 2.948458 0.441006 -3.047779 13 6 0 2.884793 0.602100 -4.922059 14 6 0 4.185346 -0.959574 -2.742910 15 6 0 3.590337 2.066827 -2.338426 16 6 0 1.121450 0.043279 3.561116 17 1 0 -0.938996 -0.019423 -0.494595 18 1 0 -0.910318 -0.001972 1.925588 19 1 0 3.203251 -0.023438 2.004603 20 1 0 3.328944 -0.035616 -0.406518 21 1 0 1.076037 -1.082655 -2.524824 22 1 0 -2.658626 1.139872 -3.171563 23 1 0 -2.070194 1.452918 -1.562765 24 1 0 -2.276755 -0.211117 -2.141599 25 1 0 -1.252884 0.418219 -5.427090 26 1 0 -0.820005 -1.089797 -4.653768 27 1 0 0.403062 -0.137373 -5.473199 28 1 0 -0.712146 3.153925 -3.983025 29 1 0 1.012014 2.880153 -4.075878 30 1 0 0.254949 3.195301 -2.524610 31 1 0 3.884266 0.881880 -5.252859 32 1 0 2.203673 1.355914 -5.298058 33 1 0 2.647119 -0.341727 -5.404800 34 1 0 5.077918 -0.769549 -3.336704 35 1 0 3.777818 -1.910496 -3.082465 36 1 0 4.515641 -1.097386 -1.718257 37 1 0 4.584370 2.255315 -2.741063 38 1 0 3.674780 2.089429 -1.256417 39 1 0 2.965311 2.905235 -2.631111 40 1 0 0.188138 -0.370906 3.906698 41 1 0 1.217886 1.068445 3.885744 42 1 0 1.938348 -0.549818 3.940531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365158 0.000000 3 N 2.362171 1.342174 0.000000 4 C 2.710407 2.315769 1.342912 0.000000 5 C 2.367949 2.710333 2.362063 1.364300 0.000000 6 C 1.402754 2.414171 2.798312 2.414990 1.405019 7 C 2.571594 3.828584 4.331133 3.833042 2.579326 8 Si 3.346641 4.676764 5.538035 5.365162 4.275221 9 C 3.207497 4.330052 5.507261 5.789438 5.039473 10 C 4.869485 6.229419 7.099763 6.849365 5.657904 11 C 4.394933 5.538408 6.242715 5.994029 4.970171 12 Si 4.263431 5.325589 5.441008 4.524350 3.180326 13 C 5.736830 6.943605 7.227094 6.386300 5.032525 14 C 5.095239 5.942569 5.770463 4.651155 3.460583 15 C 4.757156 5.556872 5.445865 4.471239 3.392525 16 C 3.733774 2.466121 1.495462 2.461657 3.730089 17 H 1.061468 2.083452 3.301489 3.770216 3.350329 18 H 2.129923 1.069001 2.059525 3.266748 3.778593 19 H 3.778862 3.266536 2.059930 1.069213 2.129718 20 H 3.353863 3.771203 3.299875 2.079496 1.062763 21 H 2.950379 4.178751 4.717697 4.261102 3.068859 22 H 4.292600 5.380468 6.572597 6.859277 6.078155 23 H 2.973030 3.869031 5.061197 5.496477 4.942849 24 H 3.132831 4.186350 5.427382 5.808087 5.137334 25 H 5.585510 6.919483 7.878770 7.723364 6.576149 26 H 4.849498 6.171510 7.085753 6.910081 5.779537 27 H 5.489739 6.851602 7.577257 7.144079 5.859438 28 H 5.130193 6.249596 7.070372 6.947297 5.979155 29 H 5.092370 6.238936 6.785356 6.336346 5.215434 30 H 4.080270 5.040361 5.663826 5.477903 4.622615 31 H 6.592250 7.724207 7.864924 6.902338 5.583768 32 H 5.896109 7.147945 7.562848 6.846155 5.519024 33 H 6.027925 7.277111 7.628542 6.829885 5.467564 34 H 6.124626 6.963114 6.727483 5.543256 4.399839 35 H 5.236745 6.140297 6.090678 5.090771 3.920702 36 H 4.954561 5.576981 5.185912 3.974795 2.983341 37 H 5.797958 6.554689 6.327100 5.245385 4.222610 38 H 4.410023 4.974171 4.670129 3.656508 2.797995 39 H 4.914896 5.762258 5.815780 5.025666 4.005555 40 H 3.928773 2.575343 2.106767 3.300260 4.447895 41 H 4.209967 2.996360 2.111110 2.916552 4.151930 42 H 4.425751 3.269868 2.108278 2.615226 3.954818 6 7 8 9 10 6 C 0.000000 7 C 1.532965 0.000000 8 Si 3.005111 1.959972 0.000000 9 C 3.660863 3.281478 1.895026 0.000000 10 C 4.441861 3.088729 1.882181 2.973221 0.000000 11 C 3.985737 3.162616 1.882692 3.009287 3.138242 12 Si 2.937309 1.954829 3.223407 4.956549 3.901482 13 C 4.557740 3.198837 3.567140 5.453412 3.428591 14 C 3.727924 3.146291 4.810544 6.393613 5.189234 15 C 3.547131 3.162838 4.117010 5.690946 5.234754 16 C 4.293359 5.826296 6.970642 6.764356 8.557900 17 H 2.149176 2.790949 2.951620 2.320182 4.376011 18 H 3.391196 4.699846 5.265152 4.535870 6.785563 19 H 3.392795 4.707036 6.325504 6.842453 7.775706 20 H 2.156837 2.810746 4.637370 5.713656 5.846458 21 H 2.098440 1.098521 2.447544 3.565308 2.968111 22 H 4.703152 4.149749 2.432721 1.089304 3.007233 23 H 3.671048 3.673978 2.541918 1.086256 3.956455 24 H 3.755051 3.503244 2.539802 1.087847 3.251927 25 H 5.312879 4.039101 2.460747 3.113894 1.088693 26 H 4.543286 3.317188 2.481312 3.135641 1.089131 27 H 4.809809 3.313345 2.540374 3.970822 1.081497 28 H 4.915786 4.097948 2.464404 3.095521 3.350110 29 H 4.417562 3.430358 2.528764 3.990276 3.396402 30 H 3.783210 3.371940 2.492518 3.267516 4.075872 31 H 5.333185 4.105830 4.598221 6.492553 4.481976 32 H 4.868921 3.475935 3.244927 5.091090 3.070648 33 H 4.905168 3.464596 3.812424 5.603150 3.183512 34 H 4.737255 4.073432 5.564915 7.262770 5.796574 35 H 3.979767 3.281708 4.882851 6.372618 4.956824 36 H 3.632039 3.508904 5.360551 6.776887 5.978137 37 H 4.538636 4.092856 5.049585 6.709371 5.954812 38 H 3.283356 3.393487 4.555371 5.893074 5.898318 39 H 3.895624 3.430833 3.853267 5.359786 5.061864 40 H 4.760992 6.265777 7.250453 6.776910 8.782462 41 H 4.739146 6.246192 7.263542 7.061387 8.967221 42 H 4.762199 6.267989 7.622125 7.574251 9.124105 11 12 13 14 15 11 C 0.000000 12 Si 3.628169 0.000000 13 C 3.743492 1.882268 0.000000 14 C 5.501579 1.893267 2.979757 0.000000 15 C 3.695478 1.886395 3.052602 3.110747 0.000000 16 C 7.583000 6.868306 8.682506 7.080531 6.707812 17 H 4.165280 4.673654 5.883034 5.674301 5.316673 18 H 6.122992 6.310369 7.852263 6.976938 6.535873 19 H 6.843538 5.080077 6.962138 4.937585 4.835385 20 H 5.202474 2.710756 4.581928 2.654403 2.867205 21 H 3.999157 2.470017 3.443360 3.119377 4.034314 22 H 3.201894 5.651826 5.838059 7.171567 6.372041 23 H 3.165614 5.330675 6.046540 6.807690 5.746316 24 H 3.994719 5.343152 5.918940 6.533032 6.296867 25 H 3.293377 4.828345 4.172438 6.219122 5.976164 26 H 4.065499 4.373085 4.081669 5.359279 5.897136 27 H 3.466827 3.563176 2.647557 4.736682 4.984378 28 H 1.088290 4.651305 4.509054 6.514920 4.732636 29 H 1.084093 3.279671 3.068037 5.156582 3.213719 30 H 1.088610 3.887781 4.403241 5.723518 3.526036 31 H 4.527554 2.435669 1.089335 3.127529 3.159812 32 H 3.062841 2.540771 1.083298 3.977096 3.344795 33 H 4.382843 2.501804 1.086433 3.135847 4.011663 34 H 6.036206 2.466479 3.033903 1.088753 3.354770 35 H 5.880329 2.493712 3.239558 1.088866 4.050659 36 H 6.052646 2.567166 3.976464 1.085358 3.354556 37 H 4.535712 2.462113 3.221557 3.239558 1.088919 38 H 4.225715 2.540437 4.034001 3.430271 1.085535 39 H 2.967729 2.499264 3.249517 4.054347 1.085932 40 H 7.991548 7.526175 9.282545 7.780842 7.517917 41 H 7.616687 7.173722 8.976271 7.540407 6.735397 42 H 8.292135 7.130114 8.987111 7.062952 7.000086 16 17 18 19 20 16 C 0.000000 17 H 4.549523 0.000000 18 H 2.608655 2.420416 0.000000 19 H 2.600207 4.837790 4.114383 0.000000 20 H 4.541076 4.268880 4.838511 2.414425 0.000000 21 H 6.189382 3.051664 4.991958 5.114948 3.264828 22 H 7.798747 3.386333 5.508297 7.906174 6.699123 23 H 6.199018 2.142051 3.953558 6.535668 5.718682 24 H 6.643302 2.130485 4.295684 6.874349 5.870704 25 H 9.304078 4.961810 7.372637 8.676534 6.812140 26 H 8.516891 4.296345 6.669291 7.852236 6.030275 27 H 9.064632 5.157667 7.515673 7.985709 5.851700 28 H 8.363746 4.721307 6.701541 7.828004 6.268571 29 H 8.147607 5.003955 6.929617 7.085521 5.228200 30 H 6.908120 3.985087 5.602202 6.290194 4.937062 31 H 9.274834 6.835004 8.677518 7.345347 4.963587 32 H 9.021041 5.902642 7.982597 7.498708 5.208623 33 H 9.102941 6.088860 8.155083 7.437059 5.053851 34 H 7.993387 6.696531 8.008736 5.709695 3.490495 35 H 7.416919 5.702768 7.120510 5.456131 3.298083 36 H 6.379140 5.693191 6.627108 4.090895 2.063072 37 H 7.523455 6.381898 7.554109 5.442568 3.503507 38 H 5.823645 5.129772 5.960053 3.914179 2.314681 39 H 7.066420 5.325593 6.651004 5.488495 3.705354 40 H 1.077983 4.556901 2.295106 3.581844 5.346112 41 H 1.079653 5.002296 3.085005 2.944923 4.909076 42 H 1.078444 5.313263 3.532000 2.371681 4.592929 21 22 23 24 25 21 H 0.000000 22 H 4.393814 0.000000 23 H 4.153728 1.741402 0.000000 24 H 3.485348 1.741212 1.773902 0.000000 25 H 4.012435 2.753960 4.083088 3.498403 0.000000 26 H 2.850864 3.247905 4.193170 3.034006 1.749149 27 H 3.168496 4.037675 4.892598 4.276262 1.747274 28 H 4.824164 2.916105 3.255054 4.142747 3.140352 29 H 4.256020 4.161726 4.225250 4.910537 3.607860 30 H 4.356041 3.623846 3.060610 4.261444 4.290703 31 H 4.380378 6.870792 7.028404 6.988043 5.160973 32 H 3.861219 5.311367 5.676950 5.700268 3.583812 33 H 3.363262 5.944192 6.343108 5.908474 3.973416 34 H 4.095392 7.970400 7.692965 7.472036 6.771968 35 H 2.880261 7.123236 6.915293 6.358535 6.018982 36 H 3.532937 7.654249 7.064096 6.863041 7.023416 37 H 4.847391 7.341017 6.805545 7.315577 6.683052 38 H 4.292370 6.684421 5.788239 6.441803 6.668532 39 H 4.414059 5.919229 5.348542 6.118049 5.638787 40 H 6.531419 7.777421 6.192044 6.533232 9.477281 41 H 6.763338 8.052206 6.375385 7.083689 9.656933 42 H 6.544334 8.635340 7.096873 7.407706 9.943509 26 27 28 29 30 26 H 0.000000 27 H 1.753417 0.000000 28 H 4.297757 3.781131 0.000000 29 H 4.410301 3.380649 1.748227 0.000000 30 H 4.904173 4.452284 1.750417 1.754678 0.000000 31 H 5.135814 3.634034 5.282203 3.691641 5.095802 32 H 3.941985 2.345801 3.669354 2.288467 3.856538 33 H 3.625549 2.254380 5.052295 3.849690 5.150586 34 H 6.051670 5.178661 7.023974 5.513463 6.296075 35 H 4.927729 4.499839 6.827821 5.620219 6.228240 36 H 6.089861 5.651063 7.108627 5.801258 6.101710 37 H 6.637431 5.538308 5.513896 3.864438 4.435573 38 H 6.469356 5.783082 5.273771 3.957894 3.811366 39 H 5.863450 4.888767 3.925966 2.429682 2.727919 40 H 8.649551 9.385264 8.688076 8.658502 7.354184 41 H 9.040701 9.471417 8.366108 8.167746 6.822272 42 H 9.042238 9.547016 9.139232 8.768443 7.658838 31 32 33 34 35 31 H 0.000000 32 H 1.746752 0.000000 33 H 1.746663 1.757846 0.000000 34 H 2.797082 4.077473 3.220068 0.000000 35 H 3.538262 4.249261 3.022045 1.748330 0.000000 36 H 4.099944 4.917200 4.201547 1.744420 1.751169 37 H 2.947132 3.607611 4.194408 3.122207 4.256884 38 H 4.180145 4.363148 4.916878 3.803964 4.398235 39 H 3.436860 3.176963 4.282214 4.297092 4.904605 40 H 9.956320 9.579761 9.630754 8.748470 8.006531 41 H 9.521472 9.241029 9.505024 8.392962 7.998954 42 H 9.505512 9.436829 9.374479 7.928639 7.386309 36 37 38 39 40 36 H 0.000000 37 H 3.505918 0.000000 38 H 3.328083 1.749013 0.000000 39 H 4.388371 1.748095 1.748905 0.000000 40 H 7.134086 8.391461 6.698334 7.822323 0.000000 41 H 6.853527 7.527047 5.789693 6.992616 1.769902 42 H 6.242127 7.714525 6.081865 7.495233 1.759656 41 42 41 H 0.000000 42 H 1.772242 0.000000 Interatomic angles: C1-C2-N3=121.5007 C2-N3-C4=119.1869 N3-C4-C5=121.5007 C2-C1-C6=121.4245 C1-C6-C7=122.2571 C6-C7-Si8=118.1957 C7-Si8-C9=116.6808 C7-Si8-C10=106.9921 C9-Si8-C10=103.8391 C7-Si8-C11=110.762 C9-Si8-C11=105.6107 C10-Si8-C11=112.9321 C6-C7-Si12=114.1961 Si8-C7-Si12=110.8511 C7-Si12-C13=112.9397 C7-Si12-C14=109.6847 C13-Si12-C14=104.2265 C7-Si12-C15=110.8393 C13-Si12-C15=108.1911 C14-Si12-C15=110.7769 C2-N3-C16=120.6074 C4-N3-C16=120.1922 C2-C1-H17=117.772 C6-C1-H17=120.7928 C1-C2-H18=121.6181 N3-C2-H18=116.881 N3-C4-H19=116.8422 C5-C4-H19=121.6568 C4-C5-H20=117.378 C6-C7-H21=104.5605 Si8-C7-H21=102.6392 Si12-C7-H21=104.4661 Si8-C9-H22=106.0354 Si8-C9-H23=114.2403 H22-C9-H23=106.344 Si8-C9-H24=113.9861 H22-C9-H24=106.2156 H23-C9-H24=109.3576 Si8-C10-H25=108.899 Si8-C10-H26=110.385 H25-C10-H26=106.8666 Si8-C10-H27=115.3221 H25-C10-H27=107.2442 H26-C10-H27=107.7611 Si8-C11-H28=109.1518 Si8-C11-H29=114.2238 H28-C11-H29=107.1723 Si8-C11-H30=111.211 H28-C11-H30=107.0443 H29-C11-H30=107.7244 Si12-C13-H31=107.0574 Si12-C13-H32=115.2415 H31-C13-H32=107.0232 Si12-C13-H33=112.0551 H31-C13-H33=106.7927 H32-C13-H33=108.2246 Si12-C14-H34=108.5814 Si12-C14-H35=110.5682 H34-C14-H35=106.8087 Si12-C14-H36=116.4084 H34-C14-H36=106.7121 H35-C14-H36=107.3021 Si12-C15-H37=108.7089 Si12-C15-H38=114.7859 H37-C15-H38=107.0942 Si12-C15-H39=111.6058 H37-C15-H39=106.9845 H38-C15-H39=107.2983 N3-C16-H40=108.8183 N3-C16-H41=109.0641 H40-C16-H41=110.229 N3-C16-H42=108.9108 H40-C16-H42=109.3738 H41-C16-H42=110.4114 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.724476 1.215118 -0.382866 2 6 0 -3.078459 1.199269 -0.209269 3 7 0 -3.744937 0.053741 0.002874 4 6 0 -3.064705 -1.103752 0.032993 5 6 0 -1.711444 -1.139931 -0.136382 6 6 0 -0.968676 0.033927 -0.347175 7 6 0 0.548772 0.026673 -0.564613 8 14 0 1.576221 1.588217 0.024807 9 6 0 0.721505 3.273320 -0.120149 10 6 0 3.060084 1.735773 -1.123663 11 6 0 2.063819 1.421560 1.835609 12 14 0 1.428460 -1.631506 -0.018768 13 6 0 3.305939 -1.528782 -0.105101 14 6 0 0.982252 -3.018156 -1.228130 15 6 0 0.944676 -2.099178 1.743538 16 6 0 -5.222529 0.063934 0.233149 17 1 0 -1.260221 2.151982 -0.565807 18 1 0 -3.657679 2.097298 -0.237761 19 1 0 -3.634207 -1.994393 0.193122 20 1 0 -1.241154 -2.092663 -0.111985 21 1 0 0.671541 0.056095 -1.655856 22 1 0 1.496208 4.019469 0.052125 23 1 0 -0.045294 3.450329 0.628609 24 1 0 0.315320 3.479634 -1.108005 25 1 0 3.678686 2.569268 -0.795229 26 1 0 2.733984 1.964476 -2.137350 27 1 0 3.696970 0.862978 -1.171000 28 1 0 2.602522 2.315456 2.144033 29 1 0 2.704167 0.572856 2.047534 30 1 0 1.185798 1.341886 2.474202 31 1 0 3.694438 -2.487583 0.236102 32 1 0 3.755883 -0.764692 0.517195 33 1 0 3.660580 -1.390590 -1.122681 34 1 0 1.617644 -3.877512 -1.020359 35 1 0 1.189675 -2.713591 -2.252749 36 1 0 -0.042866 -3.373460 -1.198232 37 1 0 1.392863 -3.061763 1.985004 38 1 0 -0.123502 -2.193185 1.912489 39 1 0 1.323999 -1.382518 2.465868 40 1 0 -5.640827 0.942050 -0.231594 41 1 0 -5.413761 0.076883 1.295652 42 1 0 -5.652299 -0.817497 -0.215648 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5632832 0.3004884 0.2257469 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1418.4779506898 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65627290 A.U. after 11 cycles Convg = 0.4856D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000105034 -0.003337026 -0.000054703 2 6 0.000027369 0.000041717 0.000007672 3 7 -0.000040530 0.000062588 -0.000035483 4 6 0.000012210 -0.000064440 -0.000012792 5 6 -0.000021885 0.000008234 -0.000020873 6 6 0.000300043 0.004006056 -0.000099189 7 6 -0.000951341 0.001311076 -0.000061711 8 14 -0.000132229 0.000136891 0.000035465 9 6 0.000146237 -0.000068457 0.000098120 10 6 0.000118240 -0.000071670 -0.000039643 11 6 0.000071610 0.000025043 0.000014166 12 14 0.000614596 -0.002214499 0.000045301 13 6 0.000086997 0.000198244 -0.000040456 14 6 -0.000074002 -0.000007882 -0.000065084 15 6 0.000050137 0.000016948 0.000052107 16 6 0.000046724 0.000000302 0.000026894 17 1 -0.000141062 0.000107511 -0.000109618 18 1 -0.000002101 -0.000019229 -0.000024973 19 1 0.000003045 0.000015301 -0.000004043 20 1 0.000060707 0.000031194 -0.000036226 21 1 0.000038965 0.000015606 -0.000016094 22 1 0.000027675 0.000006834 -0.000042580 23 1 0.000081946 -0.000137338 0.000143432 24 1 -0.000107272 0.000027950 -0.000075453 25 1 -0.000036582 -0.000022701 0.000037749 26 1 -0.000034108 -0.000023461 -0.000002433 27 1 -0.000279120 -0.000025953 0.000081427 28 1 -0.000003450 0.000003736 0.000026613 29 1 -0.000033988 0.000041659 0.000016633 30 1 -0.000003351 -0.000022471 0.000020420 31 1 0.000011641 0.000004906 0.000018721 32 1 0.000086475 -0.000081923 -0.000006064 33 1 0.000126017 -0.000003839 0.000014884 34 1 0.000016205 -0.000005012 0.000016687 35 1 -0.000008255 0.000007445 0.000023666 36 1 -0.000077881 -0.000028107 0.000106915 37 1 -0.000014637 -0.000003685 0.000004279 38 1 -0.000014889 0.000044683 -0.000035188 39 1 -0.000008790 0.000054622 -0.000030954 40 1 -0.000018077 0.000016035 0.000062936 41 1 -0.000017702 -0.000041586 -0.000014955 42 1 -0.000010620 -0.000005304 -0.000025574 ------------------------------------------------------------------- Cartesian Forces: Max 0.004006056 RMS 0.000532076 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000077( 1) 3 N 2 -0.000020( 2) 1 -0.000301( 42) 4 C 3 0.000083( 3) 2 -0.000026( 43) 1 0.000123( 82) 0 5 C 4 0.000058( 4) 3 0.000079( 44) 2 0.000083( 83) 0 6 C 1 -0.000129( 5) 2 -0.000294( 45) 3 -0.000114( 84) 0 7 C 6 -0.000332( 6) 1 -0.000414( 46) 2 -0.000163( 85) 0 8 Si 7 -0.000075( 7) 6 -0.002841( 47) 1 -0.000552( 86) 0 9 C 8 -0.000076( 8) 7 -0.000776( 48) 6 -0.000422( 87) 0 10 C 8 0.000033( 9) 7 0.000409( 49) 6 0.001099( 88) 0 11 C 8 0.000042( 10) 7 -0.000194( 50) 6 -0.000336( 89) 0 12 Si 7 0.000179( 11) 6 -0.002280( 51) 1 0.007676( 90) 0 13 C 12 0.000012( 12) 7 0.001348( 52) 6 -0.000067( 91) 0 14 C 12 -0.000056( 13) 7 -0.000736( 53) 6 -0.000094( 92) 0 15 C 12 0.000097( 14) 7 0.000083( 54) 6 -0.000288( 93) 0 16 C 3 0.000048( 15) 2 0.000128( 55) 1 0.000033( 94) 0 17 H 1 0.000174( 16) 2 0.000065( 56) 3 0.000196( 95) 0 18 H 2 -0.000011( 17) 1 -0.000045( 57) 6 0.000033( 96) 0 19 H 4 0.000000( 18) 3 0.000010( 58) 2 -0.000028( 97) 0 20 H 5 0.000070( 19) 4 0.000015( 59) 3 -0.000058( 98) 0 21 H 7 -0.000016( 20) 6 0.000044( 60) 1 -0.000073( 99) 0 22 H 9 0.000014( 21) 8 -0.000101( 61) 7 0.000008( 100) 0 23 H 9 0.000020( 22) 8 -0.000037( 62) 7 -0.000399( 101) 0 24 H 9 -0.000013( 23) 8 0.000155( 63) 7 -0.000207( 102) 0 25 H 10 -0.000004( 24) 8 -0.000033( 64) 7 -0.000107( 103) 0 26 H 10 0.000032( 25) 8 0.000015( 65) 7 0.000048( 104) 0 27 H 10 -0.000272( 26) 8 0.000212( 66) 7 -0.000026( 105) 0 28 H 11 -0.000008( 27) 8 0.000004( 67) 7 0.000050( 106) 0 29 H 11 -0.000029( 28) 8 0.000098( 68) 7 0.000010( 107) 0 30 H 11 0.000007( 29) 8 -0.000061( 69) 7 0.000002( 108) 0 31 H 13 0.000006( 30) 12 -0.000044( 70) 7 -0.000007( 109) 0 32 H 13 -0.000109( 31) 12 0.000097( 71) 7 0.000014( 110) 0 33 H 13 -0.000031( 32) 12 -0.000017( 72) 7 -0.000234( 111) 0 34 H 14 0.000003( 33) 12 0.000035( 73) 7 0.000032( 112) 0 35 H 14 -0.000011( 34) 12 -0.000007( 74) 7 -0.000045( 113) 0 36 H 14 0.000081( 35) 12 -0.000112( 75) 7 0.000172( 114) 0 37 H 15 -0.000016( 36) 12 -0.000003( 76) 7 0.000002( 115) 0 38 H 15 -0.000035( 37) 12 0.000079( 77) 7 -0.000050( 116) 0 39 H 15 0.000056( 38) 12 0.000026( 78) 7 -0.000053( 117) 0 40 H 16 0.000030( 39) 3 0.000116( 79) 2 -0.000039( 118) 0 41 H 16 -0.000046( 40) 3 -0.000002( 80) 2 0.000027( 119) 0 42 H 16 -0.000014( 41) 3 -0.000045( 81) 2 -0.000020( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.007675627 RMS 0.000809088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 35 out of a maximum of 130 on scan point 7 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 32 33 34 35 Trust test= 3.99D-01 RLast= 9.33D-02 DXMaxT set to 2.00D-01 Eigenvalues --- -0.00166 0.00088 0.00237 0.00335 0.00411 Eigenvalues --- 0.00731 0.00782 0.02118 0.03577 0.03963 Eigenvalues --- 0.04206 0.06791 0.07562 0.07653 0.07771 Eigenvalues --- 0.07854 0.07994 0.08083 0.08112 0.08262 Eigenvalues --- 0.08427 0.08628 0.08723 0.09186 0.09532 Eigenvalues --- 0.09701 0.10711 0.12941 0.13301 0.15750 Eigenvalues --- 0.16795 0.17566 0.17814 0.18322 0.18494 Eigenvalues --- 0.18673 0.19306 0.19603 0.19867 0.20114 Eigenvalues --- 0.20482 0.20595 0.21262 0.21778 0.22211 Eigenvalues --- 0.23053 0.24295 0.26026 0.26816 0.28277 Eigenvalues --- 0.29929 0.30112 0.30201 0.30616 0.31109 Eigenvalues --- 0.31424 0.31468 0.31728 0.32274 0.32449 Eigenvalues --- 0.32583 0.32819 0.33128 0.33573 0.33723 Eigenvalues --- 0.33770 0.34105 0.34235 0.34441 0.35110 Eigenvalues --- 0.35134 0.35623 0.36235 0.36405 0.37612 Eigenvalues --- 0.37673 0.38326 0.38333 0.38354 0.38404 Eigenvalues --- 0.38437 0.38496 0.38519 0.38540 0.38576 Eigenvalues --- 0.38617 0.38755 0.38953 0.39175 0.39289 Eigenvalues --- 0.39417 0.39515 0.39795 0.39966 0.40448 Eigenvalues --- 0.40720 0.41019 0.41184 0.41253 0.41318 Eigenvalues --- 0.41621 0.43881 0.44671 0.45836 0.47269 Eigenvalues --- 0.48394 0.49082 0.49702 0.51845 0.56233 Eigenvalues --- 0.57986 0.60161 0.61839 0.75957 0.83876 Eigenvalues --- 0.93068 2.11750 3.46842 24.160071000.00000 RFO step: Lambda=-1.66781632D-03. Quartic linear search produced a step of -0.37682. Maximum step size ( 0.200) exceeded in Quadratic search. -- Step size scaled by 0.017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57977 -0.00008 -0.00030 0.00059 0.00029 2.58006 r2 2.53634 -0.00002 0.00035 -0.00075 -0.00040 2.53594 r3 2.53774 0.00008 -0.00035 0.00090 0.00055 2.53828 r4 2.57815 0.00006 0.00028 -0.00055 -0.00027 2.57788 r5 2.65082 -0.00013 0.00031 -0.00094 -0.00063 2.65019 r6 2.89688 -0.00033 0.00020 -0.00040 -0.00020 2.89668 r7 3.70381 -0.00007 0.00022 -0.00018 0.00004 3.70385 r8 3.58108 -0.00008 -0.00005 -0.00081 -0.00086 3.58022 r9 3.55681 0.00003 -0.00029 0.00000 -0.00029 3.55651 r10 3.55777 0.00004 -0.00016 0.00024 0.00008 3.55785 r11 3.69409 0.00018 0.00057 0.00081 0.00139 3.69548 r12 3.55697 0.00001 0.00005 0.00049 0.00054 3.55751 r13 3.57776 -0.00006 -0.00033 0.00023 -0.00010 3.57765 r14 3.56477 0.00010 0.00012 0.00030 0.00042 3.56519 r15 2.82601 0.00005 -0.00002 0.00012 0.00009 2.82611 r16 2.00588 0.00017 -0.00001 0.00030 0.00029 2.00617 r17 2.02012 -0.00001 0.00009 -0.00018 -0.00008 2.02004 r18 2.02052 0.00000 -0.00008 0.00015 0.00006 2.02058 r19 2.00833 0.00007 -0.00005 0.00012 0.00007 2.00840 r20 2.07590 -0.00002 -0.00011 -0.00040 -0.00051 2.07539 r21 2.05849 0.00001 0.00002 0.00041 0.00043 2.05892 r22 2.05273 0.00002 -0.00012 -0.00035 -0.00046 2.05226 r23 2.05573 -0.00001 0.00004 0.00001 0.00006 2.05579 r24 2.05733 0.00000 0.00009 0.00006 0.00015 2.05748 r25 2.05816 0.00003 0.00016 0.00013 0.00029 2.05845 r26 2.04373 -0.00027 -0.00041 -0.00026 -0.00068 2.04306 r27 2.05657 -0.00001 -0.00001 -0.00002 -0.00003 2.05654 r28 2.04864 -0.00003 -0.00002 -0.00033 -0.00035 2.04829 r29 2.05717 0.00001 0.00004 -0.00006 -0.00002 2.05716 r30 2.05855 0.00001 -0.00003 0.00012 0.00009 2.05863 r31 2.04714 -0.00011 -0.00011 -0.00054 -0.00064 2.04649 r32 2.05306 -0.00003 0.00007 0.00029 0.00036 2.05342 r33 2.05745 0.00000 0.00000 -0.00007 -0.00007 2.05737 r34 2.05766 -0.00001 -0.00001 0.00001 -0.00001 2.05765 r35 2.05103 0.00008 0.00000 0.00019 0.00019 2.05122 r36 2.05776 -0.00002 0.00000 0.00008 0.00008 2.05784 r37 2.05136 -0.00004 -0.00015 -0.00022 -0.00037 2.05099 r38 2.05211 0.00006 0.00012 0.00007 0.00018 2.05230 r39 2.03709 0.00003 0.00004 -0.00019 -0.00015 2.03694 r40 2.04025 -0.00005 0.00011 -0.00010 0.00002 2.04027 r41 2.03796 -0.00001 -0.00013 0.00020 0.00007 2.03803 a1 2.12059 -0.00030 0.00003 0.00000 0.00004 2.12062 a2 2.08020 -0.00003 -0.00004 -0.00004 -0.00008 2.08012 a3 2.12059 0.00008 -0.00003 0.00006 0.00003 2.12062 a4 2.11926 -0.00029 -0.00002 -0.00007 -0.00009 2.11917 a5 2.13379 -0.00041 0.00002 -0.00071 -0.00069 2.13310 a6 2.06290 -0.00284 -0.00124 -0.00473 -0.00597 2.05693 a7 2.03646 -0.00078 -0.00068 0.00066 -0.00002 2.03645 a8 1.86736 0.00041 0.00046 -0.00236 -0.00190 1.86546 a9 1.93316 -0.00019 0.00058 0.00113 0.00171 1.93487 a10 1.99310 -0.00228 -0.00079 -0.00187 -0.00267 1.99043 a11 1.97117 0.00135 0.00110 0.00341 0.00451 1.97568 a12 1.91436 -0.00074 -0.00003 -0.00190 -0.00193 1.91243 a13 1.93451 0.00008 0.00016 0.00061 0.00077 1.93528 a14 2.10500 0.00013 -0.00142 0.00295 0.00153 2.10653 a15 2.05551 0.00006 0.00008 -0.00017 -0.00009 2.05542 a16 2.12264 -0.00005 0.00018 -0.00069 -0.00051 2.12213 a17 2.03928 0.00001 0.00023 -0.00045 -0.00022 2.03906 a18 2.04863 0.00001 -0.00007 0.00022 0.00014 2.04878 a19 1.82492 0.00004 0.00021 0.00110 0.00132 1.82624 a20 1.85067 -0.00010 -0.00053 -0.00292 -0.00346 1.84721 a21 1.99387 -0.00004 0.00110 0.00406 0.00515 1.99902 a22 1.98943 0.00016 -0.00042 -0.00094 -0.00136 1.98807 a23 1.90065 -0.00003 -0.00172 0.00277 0.00105 1.90169 a24 1.92658 0.00001 -0.00044 -0.00510 -0.00553 1.92105 a25 2.01275 0.00021 0.00223 0.00260 0.00483 2.01758 a26 1.90506 0.00000 0.00042 -0.00068 -0.00026 1.90480 a27 1.99358 0.00010 0.00002 0.00222 0.00225 1.99583 a28 1.94100 -0.00006 -0.00045 -0.00129 -0.00174 1.93926 a29 1.86850 -0.00004 -0.00037 -0.00092 -0.00129 1.86721 a30 2.01134 0.00010 0.00033 0.00295 0.00328 2.01462 a31 1.95573 -0.00002 -0.00019 -0.00137 -0.00156 1.95417 a32 1.89510 0.00003 0.00007 0.00061 0.00068 1.89579 a33 1.92978 -0.00001 -0.00028 -0.00010 -0.00038 1.92940 a34 2.03171 -0.00011 0.00013 -0.00053 -0.00040 2.03131 a35 1.89733 0.00000 -0.00086 -0.00049 -0.00136 1.89597 a36 2.00339 0.00008 0.00081 0.00279 0.00361 2.00700 a37 1.94789 0.00003 0.00040 -0.00234 -0.00194 1.94595 a38 1.89924 0.00012 -0.00003 0.00017 0.00014 1.89938 a39 1.90353 0.00000 0.00015 -0.00010 0.00004 1.90357 a40 1.90085 -0.00005 -0.00014 0.00008 -0.00006 1.90080 d1 -0.01047 0.00012 -0.00013 0.00105 0.00091 -0.00955 d2 0.00930 0.00008 0.00036 0.00038 0.00074 0.01004 d3 -0.00006 -0.00011 -0.00061 -0.00144 -0.00205 -0.00211 d4 3.12207 -0.00016 -0.00072 -0.00259 -0.00330 3.11876 d6 5.68777 -0.00042 -0.00355 0.00555 0.00200 5.68977 d7 3.66862 0.00110 -0.00066 0.01035 0.00969 3.67831 d8 1.51358 -0.00034 -0.00199 0.00528 0.00329 1.51687 d10 3.26270 -0.00007 0.00254 -0.00301 -0.00047 3.26223 d11 1.24205 -0.00009 0.00165 -0.00318 -0.00153 1.24052 d12 5.38483 -0.00029 0.00131 -0.00273 -0.00141 5.38342 d13 3.10796 0.00003 -0.00196 0.00091 -0.00105 3.10691 d14 3.12091 0.00020 -0.00010 0.00139 0.00129 3.12220 d15 3.14370 0.00003 -0.00026 -0.00053 -0.00079 3.14291 d16 3.15378 -0.00003 0.00047 0.00008 0.00055 3.15433 d17 3.15399 -0.00006 0.00057 -0.00026 0.00032 3.15430 d18 4.86174 -0.00007 0.00011 0.00680 0.00691 4.86865 d19 3.33899 0.00001 -0.00279 -0.02258 -0.02536 3.31363 d20 1.30084 -0.00040 -0.00328 -0.02405 -0.02733 1.27352 d21 5.37197 -0.00021 -0.00371 -0.02603 -0.02974 5.34223 d22 3.18616 -0.00011 -0.00727 0.04545 0.03818 3.22434 d23 1.14369 0.00005 -0.00549 0.04726 0.04177 1.18546 d24 5.29056 -0.00003 -0.00751 0.05044 0.04293 5.33349 d25 3.17477 0.00005 -0.00420 0.01558 0.01138 3.18615 d26 1.08156 0.00001 -0.00464 0.01453 0.00990 1.09145 d27 5.23216 0.00000 -0.00419 0.01395 0.00975 5.24191 d28 3.12133 -0.00001 -0.00349 -0.02269 -0.02618 3.09516 d29 1.04622 0.00001 -0.00334 -0.02420 -0.02754 1.01868 d30 5.15931 -0.00023 -0.00384 -0.02496 -0.02880 5.13051 d31 2.96183 0.00003 0.00400 -0.01199 -0.00799 2.95384 d32 0.92203 -0.00005 0.00400 -0.01275 -0.00875 0.91327 d33 5.06278 0.00017 0.00421 -0.01225 -0.00804 5.05474 d34 3.06891 0.00000 0.01174 -0.05848 -0.04674 3.02217 d35 0.97658 -0.00005 0.01249 -0.06127 -0.04878 0.92780 d36 5.12428 -0.00005 0.01138 -0.06085 -0.04947 5.07481 d37 0.44612 -0.00004 0.01272 -0.07713 -0.06441 0.38171 d38 4.62998 0.00003 0.01174 -0.07530 -0.06356 4.56642 d39 2.52581 -0.00002 0.01199 -0.07722 -0.06523 2.46058 d5 6.83943 -0.00055 -0.00026 0.00491 0.00465 6.84409 d9 2.87979 0.00768 0.00000 0.00000 0.00000 2.87979 Item Value Threshold Converged? Maximum Force 0.002841 0.002500 NO RMS Force 0.000406 0.001667 YES Maximum Displacement 0.065228 0.010000 NO RMS Displacement 0.015812 0.006667 NO Predicted change in Energy=-8.495114D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.365311( 1) 3 3 N 2 1.341962( 2) 1 121.503( 42) 4 4 C 3 1.343202( 3) 2 119.182( 43) 1 -0.547( 82) 0 5 5 C 4 1.364156( 4) 3 121.503( 44) 2 0.575( 83) 0 6 6 C 1 1.402421( 5) 2 121.419( 45) 3 -0.121( 84) 0 7 7 C 6 1.532859( 6) 1 122.218( 46) 2 178.692( 85) 0 8 8 Si 7 1.959992( 7) 6 117.853( 47) 1 392.137( 86) 0 9 9 C 8 1.894571( 8) 7 116.680( 48) 6 326.000( 87) 0 10 10 C 8 1.882026( 9) 7 106.883( 49) 6 210.752( 88) 0 11 11 C 8 1.882734( 10) 7 110.860( 50) 6 86.910( 89) 0 12 12 Si 7 1.955562( 11) 6 114.043( 51) 1 165.000( 90) 0 13 13 C 12 1.882553( 12) 7 113.198( 52) 6 186.912( 91) 0 14 14 C 12 1.893213( 13) 7 109.574( 53) 6 71.077( 92) 0 15 15 C 12 1.886617( 14) 7 110.884( 54) 6 308.447( 93) 0 16 16 C 3 1.495511( 15) 2 120.695( 55) 1 178.013( 94) 0 17 17 H 1 1.061621( 16) 2 117.767( 56) 3 178.889( 95) 0 18 18 H 2 1.068958( 17) 1 121.589( 57) 6 180.075( 96) 0 19 19 H 4 1.069247( 18) 3 116.830( 58) 2 180.730( 97) 0 20 20 H 5 1.062801( 19) 4 117.386( 59) 3 180.728( 98) 0 21 21 H 7 1.098250( 20) 6 104.636( 60) 1 278.953( 99) 0 22 22 H 9 1.089533( 21) 8 105.837( 61) 7 189.857(100) 0 23 23 H 9 1.086010( 22) 8 114.536( 62) 7 72.967(101) 0 24 24 H 9 1.087877( 23) 8 113.908( 63) 7 306.087(102) 0 25 25 H 10 1.088769( 24) 8 108.959( 64) 7 184.741(103) 0 26 26 H 10 1.089284( 25) 8 110.068( 65) 7 67.922(104) 0 27 27 H 10 1.081139( 26) 8 115.599( 66) 7 305.587(105) 0 28 28 H 11 1.088274( 27) 8 109.137( 67) 7 182.553(106) 0 29 29 H 11 1.083907( 28) 8 114.352( 68) 7 62.536(107) 0 30 30 H 11 1.088600( 29) 8 111.112( 69) 7 300.339(108) 0 31 31 H 13 1.089382( 30) 12 106.983( 70) 7 177.339(109) 0 32 32 H 13 1.082957( 31) 12 115.429( 71) 7 58.366(110) 0 33 33 H 13 1.086625( 32) 12 111.966( 72) 7 293.957(111) 0 34 34 H 14 1.088715( 33) 12 108.620( 73) 7 169.243(112) 0 35 35 H 14 1.088861( 34) 12 110.547( 74) 7 52.327(113) 0 36 36 H 14 1.085459( 35) 12 116.385( 75) 7 289.615(114) 0 37 37 H 15 1.088960( 36) 12 108.631( 76) 7 173.157(115) 0 38 38 H 15 1.085339( 37) 12 114.993( 77) 7 53.159(116) 0 39 39 H 15 1.086030( 38) 12 111.495( 78) 7 290.765(117) 0 40 40 H 16 1.077901( 39) 3 108.826( 79) 2 21.870(118) 0 41 41 H 16 1.079663( 40) 3 109.067( 80) 2 261.637(119) 0 42 42 H 16 1.078480( 41) 3 108.908( 81) 2 140.981(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.365311 3 7 0 1.144176 0.000000 2.066540 4 6 0 2.315340 -0.011204 1.408938 5 6 0 2.367469 -0.010896 0.045778 6 6 0 1.196787 0.002531 -0.731081 7 6 0 1.218382 -0.027029 -2.263503 8 14 0 -0.248741 0.855908 -3.217201 9 6 0 -1.955220 0.795255 -2.396438 10 6 0 -0.499837 -0.086565 -4.826772 11 6 0 0.123896 2.683069 -3.476640 12 14 0 2.947828 0.444339 -3.045201 13 6 0 2.895697 0.602402 -4.920382 14 6 0 4.187570 -0.951539 -2.730845 15 6 0 3.582201 2.075419 -2.340590 16 6 0 1.123498 0.044590 3.561243 17 1 0 -0.939198 -0.018218 -0.494585 18 1 0 -0.910562 -0.003121 1.925256 19 1 0 3.203195 -0.022934 2.004644 20 1 0 3.328909 -0.032141 -0.406691 21 1 0 1.071662 -1.084106 -2.522761 22 1 0 -2.656811 1.169862 -3.141100 23 1 0 -2.060130 1.436414 -1.526193 24 1 0 -2.288264 -0.209511 -2.145434 25 1 0 -1.252272 0.426521 -5.423430 26 1 0 -0.887608 -1.083214 -4.619737 27 1 0 0.379864 -0.197164 -5.445444 28 1 0 -0.725814 3.154387 -3.966733 29 1 0 0.996078 2.878681 -4.089739 30 1 0 0.266408 3.193078 -2.525519 31 1 0 3.889744 0.911534 -5.241413 32 1 0 2.196058 1.333484 -5.306154 33 1 0 2.692807 -0.349762 -5.403055 34 1 0 5.078518 -0.766324 -3.328513 35 1 0 3.779873 -1.906058 -3.059925 36 1 0 4.520669 -1.079077 -1.705661 37 1 0 4.594847 2.241411 -2.705045 38 1 0 3.620810 2.122684 -1.256968 39 1 0 2.982322 2.915154 -2.678894 40 1 0 0.165240 -0.308098 3.906533 41 1 0 1.285297 1.061452 3.886027 42 1 0 1.899518 -0.600988 3.940901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365311 0.000000 3 N 2.362144 1.341962 0.000000 4 C 2.710356 2.315778 1.343202 0.000000 5 C 2.367937 2.710387 2.362211 1.364156 0.000000 6 C 1.402421 2.413952 2.798117 2.414753 1.405058 7 C 2.570726 3.827986 4.330763 3.832804 2.579427 8 Si 3.338388 4.668390 5.530887 5.359809 4.271175 9 C 3.193467 4.313475 5.491526 5.776586 5.029905 10 C 4.853355 6.212827 7.087172 6.842147 5.654106 11 C 4.393317 5.537030 6.242329 5.994197 4.969758 12 Si 4.261500 5.323509 5.438795 4.521826 3.177768 13 C 5.740915 6.946789 7.228263 6.385422 5.031690 14 C 5.089075 5.934615 5.760431 4.639749 3.450682 15 C 4.755826 5.556368 5.447395 4.474135 3.394559 16 C 3.734526 2.467054 1.495511 2.460898 3.729482 17 H 1.061621 2.083659 3.301536 3.770340 3.350536 18 H 2.129728 1.068958 2.059592 3.266970 3.778622 19 H 3.778833 3.266455 2.060076 1.069247 2.129727 20 H 3.353813 3.771294 3.300146 2.079488 1.062801 21 H 2.947553 4.176224 4.716167 4.260999 3.070552 22 H 4.277117 5.360500 6.552526 6.842518 6.065787 23 H 2.938824 3.829911 5.023803 5.464003 4.916242 24 H 3.143713 4.195875 5.437486 5.819454 5.149437 25 H 5.582446 6.916438 7.875566 7.720150 6.573135 26 H 4.827336 6.146706 7.071619 6.910355 5.788992 27 H 5.462237 6.824189 7.553340 7.124830 5.842841 28 H 5.119759 6.237600 7.060269 6.940275 5.973915 29 H 5.099504 6.247923 6.797684 6.350381 5.228085 30 H 4.079824 5.040364 5.661557 5.472247 4.614268 31 H 6.590403 7.720738 7.859721 6.896184 5.578762 32 H 5.895432 7.149077 7.565795 6.849444 5.520862 33 H 6.047028 7.292758 7.636455 6.830838 5.469045 34 H 6.120261 6.957771 6.721078 5.536136 4.393893 35 H 5.223374 6.123986 6.071293 5.070115 3.902809 36 H 4.950771 5.570613 5.176351 3.962898 2.974024 37 H 5.783927 6.534856 6.300720 5.214909 4.195370 38 H 4.381326 4.948979 4.656737 3.655787 2.796457 39 H 4.956697 5.809299 5.864814 5.071371 4.045201 40 H 3.922146 2.565158 2.106850 3.308936 4.454612 41 H 4.228460 3.022032 2.111191 2.889212 4.131408 42 H 4.415887 3.256228 2.108307 2.632791 3.967262 6 7 8 9 10 6 C 0.000000 7 C 1.532859 0.000000 8 Si 2.999766 1.959992 0.000000 9 C 3.651982 3.281093 1.894571 0.000000 10 C 4.434090 3.086449 1.882026 2.966862 0.000000 11 C 3.984278 3.164527 1.882734 3.008887 3.143688 12 Si 2.935386 1.955562 3.227542 4.958217 3.916918 13 C 4.560305 3.204461 3.585049 5.471643 3.465990 14 C 3.722108 3.144710 4.815004 6.395075 5.207002 15 C 3.546488 3.164469 4.114823 5.683745 5.245789 16 C 4.293156 5.825959 6.963374 6.748034 8.544660 17 H 2.149137 2.790036 2.941677 2.304579 4.354945 18 H 3.390734 4.698796 5.255550 4.517273 6.765023 19 H 3.392715 4.707077 6.321067 6.829949 7.770761 20 H 2.156936 2.811067 4.635426 5.706636 5.848022 21 H 2.099180 1.098250 2.447318 3.565105 2.961952 22 H 4.692661 4.149680 2.429642 1.089533 3.012082 23 H 3.646331 3.665233 2.545118 1.086010 3.955730 24 H 3.767085 3.513375 2.538396 1.087877 3.225393 25 H 5.309972 4.036704 2.461482 3.129342 1.088769 26 H 4.543698 3.332051 2.476984 3.100242 1.089284 27 H 4.788785 3.294967 2.543456 3.966604 1.081139 28 H 4.909179 4.099061 2.464225 3.089137 3.360730 29 H 4.426410 3.439143 2.530318 3.989748 3.402009 30 H 3.776930 3.368085 2.491218 3.271367 4.079088 31 H 5.331172 4.109139 4.607341 6.501616 4.520680 32 H 4.868395 3.473409 3.250976 5.097965 3.084509 33 H 4.918285 3.483514 3.858018 5.652872 3.254897 34 H 4.733459 4.072033 5.569894 7.265037 5.815918 35 H 3.967185 3.275099 4.887015 6.374056 4.974758 36 H 3.628757 3.510426 5.364344 6.776978 5.994321 37 H 4.522823 4.091612 5.063820 6.714907 5.989741 38 H 3.263050 3.377283 4.518923 5.844020 5.882518 39 H 3.932618 3.455499 3.869113 5.380805 5.074360 40 H 4.761097 6.265577 7.230067 6.741007 8.761393 41 H 4.737809 6.245477 7.269895 7.073979 8.967581 42 H 4.762928 6.268014 7.614197 7.547872 9.104593 11 12 13 14 15 11 C 0.000000 12 Si 3.629413 0.000000 13 C 3.754523 1.882553 0.000000 14 C 5.502729 1.893213 2.979554 0.000000 15 C 3.690490 1.886617 3.048999 3.111469 0.000000 16 C 7.582386 6.865354 8.682730 7.069029 6.708287 17 H 4.161703 4.672106 5.888910 5.670599 5.313576 18 H 6.120964 6.308157 7.856018 6.969198 6.534729 19 H 6.844633 5.077843 6.959999 4.925054 4.840226 20 H 5.202793 2.708134 4.578616 2.642779 2.871572 21 H 3.999969 2.475699 3.452535 3.125661 4.039627 22 H 3.183507 5.652217 5.858174 7.177339 6.355007 23 H 3.182509 5.326466 6.064348 6.796121 5.736503 24 H 3.994702 5.352921 5.935738 6.544443 6.302487 25 H 3.282658 4.826711 4.182062 6.224223 5.966146 26 H 4.063829 4.418502 4.152720 5.416889 5.928800 27 H 3.498207 3.573113 2.691544 4.736745 5.005968 28 H 1.088274 4.657170 4.531823 6.521303 4.729430 29 H 1.083907 3.290351 3.078955 5.167475 3.223785 30 H 1.088600 3.875003 4.400015 5.709248 3.503975 31 H 4.520439 2.434917 1.089382 3.140493 3.140699 32 H 3.076094 2.543157 1.082957 3.977395 3.356551 33 H 4.416837 2.501021 1.086625 3.120442 4.006397 34 H 6.038918 2.466944 3.028559 1.088715 3.360128 35 H 5.882168 2.493368 3.245834 1.088861 4.050762 36 H 6.051588 2.566904 3.975215 1.085459 3.351821 37 H 4.558489 2.461269 3.237465 3.218923 1.088960 38 H 4.179639 2.543133 4.032078 3.456063 1.085339 39 H 2.976719 2.498059 3.221893 4.050511 1.086030 40 H 7.966180 7.525660 9.284332 7.787678 7.508882 41 H 7.628064 7.154492 8.964204 7.500553 6.713765 42 H 8.304082 7.141238 8.997936 7.061887 7.032190 16 17 18 19 20 16 C 0.000000 17 H 4.550648 0.000000 18 H 2.610772 2.420058 0.000000 19 H 2.598596 4.837932 4.114570 0.000000 20 H 4.540290 4.269034 4.838588 2.414628 0.000000 21 H 6.188033 3.048471 4.988246 5.115361 3.267957 22 H 7.776784 3.371316 5.485730 7.889304 6.689592 23 H 6.160736 2.106338 3.912323 6.503776 5.696638 24 H 6.653634 2.140531 4.302461 6.885787 5.882798 25 H 9.301318 4.958762 7.369162 8.673493 6.809204 26 H 8.499701 4.260722 6.633555 7.857562 6.052563 27 H 9.040567 5.126690 7.485324 7.969025 5.840644 28 H 8.352318 4.708160 6.687266 7.822392 6.266469 29 H 8.160015 5.006241 6.936874 7.101566 5.242120 30 H 6.906247 3.986301 5.604493 6.284093 4.926497 31 H 9.267711 6.834873 8.674138 7.338251 4.957781 32 H 9.024543 5.899841 7.983163 7.503464 5.210856 33 H 9.109165 6.115101 8.173651 7.432450 5.046698 34 H 7.985519 6.693558 8.003352 5.701932 3.483849 35 H 7.396028 5.693376 7.104462 5.434020 3.279418 36 H 6.367392 5.692299 6.621141 4.076462 2.050291 37 H 7.492840 6.373202 7.535724 5.407876 3.471897 38 H 5.811213 5.094935 5.931183 3.926346 2.334833 39 H 7.115805 5.362294 6.698438 5.533234 3.737590 40 H 1.077901 4.546828 2.275042 3.595507 5.356198 41 H 1.079663 5.030291 3.130453 2.897210 4.878496 42 H 1.078480 5.298251 3.509533 2.404747 4.611757 21 22 23 24 25 21 H 0.000000 22 H 4.400480 0.000000 23 H 4.141774 1.742126 0.000000 24 H 3.492334 1.740646 1.773295 0.000000 25 H 4.012050 2.781064 4.106212 3.496152 0.000000 26 H 2.869852 3.223786 4.158527 2.974453 1.748772 27 H 3.131665 4.049711 4.897211 4.243716 1.747380 28 H 4.825018 2.889422 3.269260 4.132093 3.136938 29 H 4.262020 4.142895 4.241734 4.909598 3.584257 30 H 4.352326 3.607985 3.081768 4.271817 4.284637 31 H 4.394910 6.880075 7.034157 7.000686 5.168046 32 H 3.854385 5.316443 5.693315 5.699134 3.567536 33 H 3.385774 6.003675 6.388341 5.953388 4.020782 34 H 4.099404 7.976168 7.685097 7.481924 6.774251 35 H 2.880721 7.134338 6.901456 6.366855 6.029060 36 H 3.544478 7.657312 7.047469 6.878307 7.029615 37 H 4.848208 7.343358 6.806352 7.327851 6.698675 38 H 4.287644 6.623168 5.728571 6.414488 6.631992 39 H 4.434984 5.921106 5.379750 6.150381 5.626505 40 H 6.539083 7.734175 6.124549 6.531133 9.465581 41 H 6.761777 8.058069 6.373744 7.124900 9.669974 42 H 6.534346 8.605276 7.051166 7.398259 9.933794 26 27 28 29 30 26 H 0.000000 27 H 1.753101 0.000000 28 H 4.290671 3.826488 0.000000 29 H 4.418799 3.417379 1.748158 0.000000 30 H 4.899406 4.475777 1.750171 1.754437 0.000000 31 H 5.214269 3.686475 5.287587 3.683657 5.070512 32 H 3.977511 2.379253 3.694194 2.303747 3.861809 33 H 3.737769 2.318359 5.101868 3.876408 5.169076 34 H 6.112475 5.184852 7.033461 5.525563 6.283157 35 H 4.989536 4.491223 6.836053 5.630609 6.215401 36 H 6.143396 5.648895 7.110573 5.811233 6.084588 37 H 6.691524 5.587712 5.543899 3.908278 4.435458 38 H 6.473935 5.781761 5.224977 3.935143 3.742590 39 H 5.893232 4.910510 3.932688 2.436592 2.734402 40 H 8.625924 9.355097 8.647028 8.647902 7.323916 41 H 9.037097 9.459401 8.372024 8.185280 6.833000 42 H 9.015827 9.517137 9.139250 8.798607 7.673107 31 32 33 34 35 31 H 0.000000 32 H 1.746656 0.000000 33 H 1.746326 1.757689 0.000000 34 H 2.808483 4.077847 3.188866 0.000000 35 H 3.565078 4.248370 3.015630 1.748603 0.000000 36 H 4.106354 4.918112 4.188520 1.744322 1.751201 37 H 2.949391 3.652984 4.196569 3.109521 4.241653 38 H 4.173130 4.364478 4.915712 3.842210 4.416641 39 H 3.377042 3.165816 4.261989 4.285945 4.901567 40 H 9.952103 9.575626 9.646697 8.757635 8.009406 41 H 9.492933 9.241195 9.500508 8.353375 7.954575 42 H 9.516491 9.451886 9.380935 7.935852 7.365494 36 37 38 39 40 36 H 0.000000 37 H 3.468417 0.000000 38 H 3.355942 1.749220 0.000000 39 H 4.389486 1.747814 1.748586 0.000000 40 H 7.145691 8.356696 6.671687 7.854499 0.000000 41 H 6.805621 7.469113 5.747280 7.029530 1.769354 42 H 6.243610 7.714442 6.115478 7.573467 1.759172 41 42 41 H 0.000000 42 H 1.773128 0.000000 Interatomic angles: C1-C2-N3=121.5028 C2-N3-C4=119.1821 N3-C4-C5=121.5026 C2-C1-C6=121.4194 C1-C6-C7=122.2178 C6-C7-Si8=117.8534 C7-Si8-C9=116.6797 C7-Si8-C10=106.8831 C9-Si8-C10=103.5503 C7-Si8-C11=110.8597 C9-Si8-C11=105.6071 C10-Si8-C11=113.238 C6-C7-Si12=114.0434 Si8-C7-Si12=111.0326 C7-Si12-C13=113.1982 C7-Si12-C14=109.5741 C13-Si12-C14=104.2074 C7-Si12-C15=110.8835 C13-Si12-C15=107.9832 C14-Si12-C15=110.8081 C2-N3-C16=120.6951 C4-N3-C16=120.1071 C2-C1-H17=117.767 C6-C1-H17=120.806 C1-C2-H18=121.5891 N3-C2-H18=116.9079 N3-C4-H19=116.8295 C5-C4-H19=121.6677 C4-C5-H20=117.3862 C6-C7-H21=104.6359 Si8-C7-H21=102.6342 Si12-C7-H21=104.8203 Si8-C9-H22=105.8375 Si8-C9-H23=114.5356 H22-C9-H23=106.4087 Si8-C9-H24=113.9081 H22-C9-H24=106.1478 H23-C9-H24=109.3183 Si8-C10-H25=108.9589 Si8-C10-H26=110.0679 H25-C10-H26=106.817 Si8-C10-H27=115.5989 H25-C10-H27=107.2738 H26-C10-H27=107.7476 Si8-C11-H28=109.1368 Si8-C11-H29=114.3525 H28-C11-H29=107.1805 Si8-C11-H30=111.1116 H28-C11-H30=107.0245 H29-C11-H30=107.7169 Si12-C13-H31=106.9834 Si12-C13-H32=115.4293 H31-C13-H32=107.0357 Si12-C13-H33=111.9658 H31-C13-H33=106.746 H32-C13-H33=108.2212 Si12-C14-H34=108.6205 Si12-C14-H35=110.5466 H34-C14-H35=106.8359 Si12-C14-H36=116.3854 H34-C14-H36=106.6989 H35-C14-H36=107.298 Si12-C15-H37=108.6311 Si12-C15-H38=114.9925 H37-C15-H38=107.1236 Si12-C15-H39=111.4947 H37-C15-H39=106.9497 H38-C15-H39=107.2769 N3-C16-H40=108.8262 N3-C16-H41=109.0666 H40-C16-H41=110.1836 N3-C16-H42=108.9076 H40-C16-H42=109.3328 H41-C16-H42=110.4904 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.720464 1.212899 -0.381738 2 6 0 -3.074545 1.196303 -0.207778 3 7 0 -3.740528 0.050395 0.002514 4 6 0 -3.059566 -1.107035 0.031476 5 6 0 -1.706236 -1.142251 -0.136396 6 6 0 -0.964245 0.032377 -0.345885 7 6 0 0.552424 0.026341 -0.568007 8 14 0 1.571175 1.591810 0.026147 9 6 0 0.705593 3.271624 -0.109475 10 6 0 3.042877 1.759082 -1.134945 11 6 0 2.067158 1.422089 1.834429 12 14 0 1.431346 -1.632372 -0.019931 13 6 0 3.309578 -1.540666 -0.108485 14 6 0 0.976510 -3.019496 -1.225446 15 6 0 0.953367 -2.095193 1.745475 16 6 0 -5.217880 0.057602 0.234750 17 1 0 -1.256428 2.150563 -0.562001 18 1 0 -3.653736 2.094315 -0.235762 19 1 0 -3.628969 -1.998128 0.189660 20 1 0 -1.235382 -2.094780 -0.113370 21 1 0 0.673240 0.061052 -1.659040 22 1 0 1.473020 4.018605 0.090919 23 1 0 -0.079813 3.434655 0.622629 24 1 0 0.322102 3.491006 -1.103599 25 1 0 3.679570 2.569778 -0.784498 26 1 0 2.702602 2.034278 -2.132451 27 1 0 3.665259 0.880166 -1.229856 28 1 0 2.590418 2.323672 2.146980 29 1 0 2.722209 0.583688 2.041419 30 1 0 1.191472 1.324004 2.473651 31 1 0 3.692336 -2.491487 0.260553 32 1 0 3.765810 -0.761447 0.489400 33 1 0 3.663678 -1.436061 -1.130456 34 1 0 1.615438 -3.877865 -1.024760 35 1 0 1.172709 -2.713421 -2.251819 36 1 0 -0.047649 -3.376869 -1.185391 37 1 0 1.361726 -3.079451 1.969783 38 1 0 -0.114421 -2.141635 1.934238 39 1 0 1.378714 -1.403972 2.467108 40 1 0 -5.629236 0.967842 -0.170369 41 1 0 -5.408337 0.002757 1.296065 42 1 0 -5.655360 -0.788226 -0.271516 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5618228 0.3011290 0.2259442 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1418.5145697313 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65624657 A.U. after 11 cycles Convg = 0.3638D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016906 -0.003062683 0.000099578 2 6 0.000053199 -0.000179884 0.000030825 3 7 -0.000318520 0.000438326 -0.000053729 4 6 0.000031063 0.000022517 0.000033824 5 6 0.000072589 0.000028469 0.000202568 6 6 0.000277949 0.003006243 -0.000077914 7 6 -0.001126168 0.002494679 0.000138618 8 14 0.000208094 -0.000368648 -0.000234575 9 6 -0.000278194 0.000204427 -0.000171591 10 6 -0.000322896 0.000105176 0.000043712 11 6 -0.000053993 -0.000040233 0.000189088 12 14 0.000330570 -0.002233418 -0.000146528 13 6 -0.000145721 -0.000296598 0.000103551 14 6 0.000017409 -0.000056296 0.000023264 15 6 0.000009333 0.000043629 0.000027973 16 6 0.000200336 -0.000285631 0.000008314 17 1 0.000256493 -0.000269749 0.000174024 18 1 0.000035705 0.000034922 -0.000012889 19 1 0.000020877 0.000042230 0.000050598 20 1 -0.000009977 0.000138156 0.000046881 21 1 0.000298245 0.000004970 -0.000034238 22 1 -0.000036942 0.000035026 0.000104623 23 1 -0.000104636 0.000253928 -0.000209736 24 1 0.000145163 -0.000060466 0.000065637 25 1 0.000030930 -0.000050462 -0.000056045 26 1 0.000122313 0.000002258 -0.000091167 27 1 0.000588477 0.000091503 -0.000116967 28 1 0.000021321 -0.000018217 -0.000019388 29 1 0.000146771 -0.000098064 -0.000090983 30 1 0.000020733 0.000043139 0.000021676 31 1 -0.000006297 0.000015610 -0.000047408 32 1 -0.000215554 0.000136557 0.000030807 33 1 -0.000227902 -0.000017002 -0.000050471 34 1 -0.000000560 -0.000005882 -0.000028889 35 1 0.000039469 -0.000011249 0.000001087 36 1 -0.000022001 -0.000064343 -0.000053914 37 1 0.000010068 0.000038684 0.000004907 38 1 -0.000085277 -0.000092045 0.000132932 39 1 -0.000026066 -0.000016033 -0.000028449 40 1 -0.000058499 0.000114872 -0.000015223 41 1 -0.000041679 -0.000087062 -0.000026565 42 1 0.000126869 0.000018644 0.000032182 ------------------------------------------------------------------- Cartesian Forces: Max 0.003062683 RMS 0.000514998 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000297( 1) 3 N 2 0.000165( 2) 1 0.001176( 42) 4 C 3 -0.000066( 3) 2 0.001208( 43) 1 0.001108( 82) 0 5 C 4 -0.000247( 4) 3 0.000257( 44) 2 0.000347( 83) 0 6 C 1 -0.000026( 5) 2 0.000802( 45) 3 0.002250( 84) 0 7 C 6 0.000482( 6) 1 0.000788( 46) 2 0.001369( 85) 0 8 Si 7 -0.000045( 7) 6 0.005312( 47) 1 0.001779( 86) 0 9 C 8 0.000142( 8) 7 0.001638( 48) 6 0.001022( 87) 0 10 C 8 0.000058( 9) 7 -0.001080( 49) 6 -0.002273( 88) 0 11 C 8 -0.000097( 10) 7 -0.000724( 50) 6 0.000250( 89) 0 12 Si 7 -0.000889( 11) 6 0.003781( 51) 1 0.007856( 90) 0 13 C 12 -0.000033( 12) 7 -0.002592( 52) 6 0.000329( 91) 0 14 C 12 0.000114( 13) 7 -0.000009( 53) 6 0.000433( 92) 0 15 C 12 -0.000002( 14) 7 -0.000825( 54) 6 0.000283( 93) 0 16 C 3 -0.000012( 15) 2 0.000612( 55) 1 0.000467( 94) 0 17 H 1 -0.000303( 16) 2 -0.000074( 56) 3 -0.000488( 95) 0 18 H 2 -0.000037( 17) 1 0.000016( 57) 6 -0.000060( 96) 0 19 H 4 0.000045( 18) 3 -0.000062( 58) 2 -0.000077( 97) 0 20 H 5 -0.000032( 19) 4 -0.000074( 59) 3 -0.000246( 98) 0 21 H 7 -0.000037( 20) 6 0.000102( 60) 1 -0.000590( 99) 0 22 H 9 -0.000036( 21) 8 0.000187( 61) 7 -0.000126( 100) 0 23 H 9 -0.000008( 22) 8 -0.000003( 62) 7 0.000645( 101) 0 24 H 9 0.000027( 23) 8 -0.000250( 63) 7 0.000219( 102) 0 25 H 10 -0.000014( 24) 8 0.000160( 64) 7 0.000036( 103) 0 26 H 10 -0.000063( 25) 8 0.000180( 65) 7 -0.000209( 104) 0 27 H 10 0.000536( 26) 8 -0.000580( 66) 7 -0.000006( 105) 0 28 H 11 -0.000016( 27) 8 -0.000012( 67) 7 -0.000058( 106) 0 29 H 11 0.000152( 28) 8 -0.000261( 68) 7 -0.000019( 107) 0 30 H 11 0.000042( 29) 8 0.000062( 69) 7 0.000020( 108) 0 31 H 13 0.000013( 30) 12 0.000097( 70) 7 -0.000025( 109) 0 32 H 13 0.000220( 31) 12 -0.000245( 71) 7 -0.000104( 110) 0 33 H 13 0.000080( 32) 12 0.000056( 72) 7 0.000416( 111) 0 34 H 14 0.000014( 33) 12 -0.000012( 73) 7 -0.000049( 112) 0 35 H 14 -0.000005( 34) 12 0.000079( 74) 7 0.000025( 113) 0 36 H 14 -0.000050( 35) 12 0.000106( 75) 7 0.000089( 114) 0 37 H 15 0.000014( 36) 12 0.000075( 76) 7 0.000022( 115) 0 38 H 15 0.000126( 37) 12 -0.000253( 77) 7 -0.000092( 116) 0 39 H 15 0.000011( 38) 12 -0.000082( 78) 7 -0.000010( 117) 0 40 H 16 0.000010( 39) 3 -0.000030( 79) 2 -0.000248( 118) 0 41 H 16 -0.000096( 40) 3 0.000006( 80) 2 0.000053( 119) 0 42 H 16 0.000091( 41) 3 0.000003( 81) 2 0.000184( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.007855555 RMS 0.001091121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 36 out of a maximum of 130 on scan point 7 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 32 33 34 36 35 Trust test=-3.10D-01 RLast= 1.73D-01 DXMaxT set to 1.00D-01 Eigenvalues --- 0.00084 0.00199 0.00251 0.00333 0.00402 Eigenvalues --- 0.00750 0.00871 0.02142 0.03577 0.03963 Eigenvalues --- 0.04206 0.06827 0.07563 0.07652 0.07771 Eigenvalues --- 0.07854 0.07995 0.08083 0.08112 0.08265 Eigenvalues --- 0.08425 0.08633 0.08723 0.09193 0.09532 Eigenvalues --- 0.09705 0.10707 0.12949 0.13302 0.15749 Eigenvalues --- 0.16797 0.17565 0.17815 0.18322 0.18494 Eigenvalues --- 0.18673 0.19306 0.19604 0.19869 0.20115 Eigenvalues --- 0.20483 0.20594 0.21261 0.21778 0.22210 Eigenvalues --- 0.23053 0.24296 0.26036 0.26820 0.28277 Eigenvalues --- 0.29930 0.30112 0.30201 0.30617 0.31109 Eigenvalues --- 0.31426 0.31470 0.31729 0.32275 0.32449 Eigenvalues --- 0.32585 0.32823 0.33129 0.33575 0.33726 Eigenvalues --- 0.33775 0.34106 0.34235 0.34442 0.35110 Eigenvalues --- 0.35134 0.35633 0.36237 0.36405 0.37613 Eigenvalues --- 0.37675 0.38326 0.38333 0.38354 0.38404 Eigenvalues --- 0.38438 0.38496 0.38519 0.38540 0.38576 Eigenvalues --- 0.38617 0.38755 0.38955 0.39176 0.39289 Eigenvalues --- 0.39421 0.39515 0.39795 0.39969 0.40451 Eigenvalues --- 0.40720 0.41022 0.41184 0.41253 0.41318 Eigenvalues --- 0.41621 0.43880 0.44675 0.45836 0.47269 Eigenvalues --- 0.48410 0.49086 0.49714 0.51845 0.56233 Eigenvalues --- 0.57984 0.60160 0.61839 0.75957 0.83876 Eigenvalues --- 0.93320 2.11750 3.46842 24.160071000.00000 RFO step: Lambda=-6.69254220D-06. Quartic linear search produced a step of -0.63955. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.58006 0.00030 -0.00018 0.00011 -0.00008 2.57999 r2 2.53594 0.00017 0.00026 -0.00014 0.00012 2.53606 r3 2.53828 -0.00007 -0.00035 0.00010 -0.00025 2.53803 r4 2.57788 -0.00025 0.00017 -0.00009 0.00008 2.57796 r5 2.65019 -0.00003 0.00040 -0.00015 0.00026 2.65045 r6 2.89668 0.00048 0.00013 -0.00013 0.00000 2.89668 r7 3.70385 -0.00004 -0.00002 -0.00003 -0.00005 3.70380 r8 3.58022 0.00014 0.00055 -0.00015 0.00040 3.58062 r9 3.55651 0.00006 0.00019 0.00028 0.00047 3.55698 r10 3.55785 -0.00010 -0.00005 0.00014 0.00009 3.55794 r11 3.69548 -0.00089 -0.00089 -0.00029 -0.00118 3.69430 r12 3.55751 -0.00003 -0.00034 -0.00007 -0.00041 3.55710 r13 3.57765 0.00011 0.00007 -0.00006 0.00001 3.57766 r14 3.56519 0.00000 -0.00027 0.00035 0.00008 3.56528 r15 2.82611 -0.00001 -0.00006 0.00005 -0.00001 2.82610 r16 2.00617 -0.00030 -0.00018 0.00002 -0.00017 2.00600 r17 2.02004 -0.00004 0.00005 -0.00003 0.00002 2.02006 r18 2.02058 0.00005 -0.00004 0.00003 -0.00001 2.02057 r19 2.00840 -0.00003 -0.00005 0.00002 -0.00003 2.00838 r20 2.07539 -0.00004 0.00033 -0.00004 0.00028 2.07568 r21 2.05892 -0.00004 -0.00028 0.00002 -0.00026 2.05866 r22 2.05226 -0.00001 0.00030 -0.00003 0.00027 2.05253 r23 2.05579 0.00003 -0.00004 0.00001 -0.00002 2.05577 r24 2.05748 -0.00001 -0.00009 -0.00008 -0.00017 2.05731 r25 2.05845 -0.00006 -0.00018 -0.00007 -0.00025 2.05819 r26 2.04306 0.00054 0.00043 0.00018 0.00062 2.04367 r27 2.05654 -0.00002 0.00002 -0.00002 0.00000 2.05654 r28 2.04829 0.00015 0.00022 0.00003 0.00025 2.04854 r29 2.05716 0.00004 0.00001 0.00000 0.00001 2.05716 r30 2.05863 0.00001 -0.00006 0.00004 -0.00002 2.05861 r31 2.04649 0.00022 0.00041 0.00002 0.00043 2.04693 r32 2.05342 0.00008 -0.00023 -0.00004 -0.00027 2.05315 r33 2.05737 0.00001 0.00005 0.00001 0.00006 2.05743 r34 2.05765 -0.00001 0.00001 0.00002 0.00002 2.05767 r35 2.05122 -0.00005 -0.00012 0.00000 -0.00012 2.05110 r36 2.05784 0.00001 -0.00005 -0.00002 -0.00007 2.05777 r37 2.05099 0.00013 0.00024 0.00001 0.00025 2.05124 r38 2.05230 0.00001 -0.00012 0.00003 -0.00009 2.05221 r39 2.03694 0.00001 0.00010 0.00001 0.00011 2.03705 r40 2.04027 -0.00010 -0.00001 -0.00008 -0.00009 2.04017 r41 2.03803 0.00009 -0.00004 0.00004 0.00000 2.03803 a1 2.12062 0.00118 -0.00002 -0.00003 -0.00006 2.12057 a2 2.08012 0.00121 0.00005 0.00003 0.00008 2.08020 a3 2.12062 0.00026 -0.00002 0.00001 -0.00001 2.12061 a4 2.11917 0.00080 0.00006 0.00003 0.00008 2.11925 a5 2.13310 0.00079 0.00044 -0.00017 0.00027 2.13337 a6 2.05693 0.00531 0.00382 -0.00009 0.00373 2.06066 a7 2.03645 0.00164 0.00001 0.00041 0.00042 2.03687 a8 1.86546 -0.00108 0.00122 -0.00012 0.00110 1.86656 a9 1.93487 -0.00072 -0.00109 -0.00088 -0.00197 1.93290 a10 1.99043 0.00378 0.00170 0.00002 0.00172 1.99216 a11 1.97568 -0.00259 -0.00289 0.00035 -0.00254 1.97314 a12 1.91243 -0.00001 0.00124 -0.00096 0.00028 1.91271 a13 1.93528 -0.00083 -0.00049 -0.00001 -0.00050 1.93478 a14 2.10653 0.00061 -0.00098 0.00054 -0.00044 2.10608 a15 2.05542 -0.00007 0.00006 0.00000 0.00005 2.05547 a16 2.12213 0.00002 0.00032 -0.00005 0.00028 2.12241 a17 2.03906 -0.00006 0.00014 -0.00007 0.00007 2.03913 a18 2.04878 -0.00007 -0.00009 -0.00004 -0.00013 2.04865 a19 1.82624 0.00010 -0.00084 0.00018 -0.00066 1.82558 a20 1.84721 0.00019 0.00221 -0.00011 0.00210 1.84932 a21 1.99902 0.00000 -0.00330 0.00017 -0.00312 1.99590 a22 1.98807 -0.00025 0.00087 -0.00005 0.00083 1.98890 a23 1.90169 0.00016 -0.00067 0.00073 0.00006 1.90176 a24 1.92105 0.00018 0.00354 0.00088 0.00442 1.92547 a25 2.01758 -0.00058 -0.00309 -0.00148 -0.00457 2.01301 a26 1.90480 -0.00001 0.00017 0.00003 0.00020 1.90500 a27 1.99583 -0.00026 -0.00144 0.00001 -0.00142 1.99440 a28 1.93926 0.00006 0.00111 -0.00002 0.00109 1.94036 a29 1.86721 0.00010 0.00083 0.00001 0.00084 1.86805 a30 2.01462 -0.00024 -0.00210 -0.00015 -0.00225 2.01237 a31 1.95417 0.00006 0.00100 0.00019 0.00118 1.95536 a32 1.89579 -0.00001 -0.00044 0.00069 0.00025 1.89604 a33 1.92940 0.00008 0.00024 -0.00088 -0.00064 1.92877 a34 2.03131 0.00011 0.00026 0.00016 0.00042 2.03173 a35 1.89597 0.00007 0.00087 0.00024 0.00111 1.89708 a36 2.00700 -0.00025 -0.00231 0.00017 -0.00213 2.00486 a37 1.94595 -0.00008 0.00124 -0.00048 0.00076 1.94671 a38 1.89938 -0.00003 -0.00009 0.00012 0.00003 1.89941 a39 1.90357 0.00001 -0.00003 -0.00007 -0.00010 1.90347 a40 1.90080 0.00000 0.00004 -0.00002 0.00002 1.90081 d1 -0.00955 0.00111 -0.00058 0.00005 -0.00054 -0.01009 d2 0.01004 0.00035 -0.00047 -0.00017 -0.00064 0.00939 d3 -0.00211 0.00225 0.00131 0.00049 0.00180 -0.00031 d4 3.11876 0.00137 0.00211 0.00065 0.00276 3.12152 d6 5.68977 0.00102 -0.00128 -0.00007 -0.00135 5.68842 d7 3.67831 -0.00227 -0.00620 -0.00171 -0.00791 3.67040 d8 1.51687 0.00025 -0.00211 -0.00124 -0.00334 1.51353 d10 3.26223 0.00033 0.00030 0.00097 0.00127 3.26350 d11 1.24052 0.00043 0.00098 0.00128 0.00225 1.24277 d12 5.38342 0.00028 0.00090 0.00111 0.00202 5.38544 d13 3.10691 0.00047 0.00067 0.00108 0.00175 3.10866 d14 3.12220 -0.00049 -0.00082 -0.00009 -0.00091 3.12129 d15 3.14291 -0.00006 0.00051 0.00028 0.00079 3.14369 d16 3.15433 -0.00008 -0.00035 -0.00031 -0.00066 3.15367 d17 3.15430 -0.00025 -0.00020 -0.00054 -0.00075 3.15356 d18 4.86865 -0.00059 -0.00442 0.00055 -0.00387 4.86478 d19 3.31363 -0.00013 0.01622 -0.00523 0.01099 3.32461 d20 1.27352 0.00064 0.01748 -0.00522 0.01225 1.28577 d21 5.34223 0.00022 0.01902 -0.00524 0.01378 5.35600 d22 3.22434 0.00004 -0.02441 -0.00627 -0.03068 3.19366 d23 1.18546 -0.00021 -0.02671 -0.00726 -0.03397 1.15149 d24 5.33349 -0.00001 -0.02746 -0.00656 -0.03402 5.29947 d25 3.18615 -0.00006 -0.00728 -0.00036 -0.00764 3.17851 d26 1.09145 -0.00002 -0.00633 -0.00036 -0.00669 1.08476 d27 5.24191 0.00002 -0.00624 -0.00041 -0.00665 5.23526 d28 3.09516 -0.00002 0.01674 0.00014 0.01688 3.11204 d29 1.01868 -0.00010 0.01761 0.00024 0.01785 1.03653 d30 5.13051 0.00042 0.01842 0.00032 0.01874 5.14925 d31 2.95384 -0.00005 0.00511 0.01101 0.01612 2.96996 d32 0.91327 0.00002 0.00560 0.01111 0.01671 0.92998 d33 5.05474 0.00009 0.00514 0.01226 0.01740 5.07214 d34 3.02217 0.00002 0.02989 -0.00499 0.02491 3.04707 d35 0.92780 -0.00009 0.03119 -0.00551 0.02569 0.95349 d36 5.07481 -0.00001 0.03164 -0.00524 0.02640 5.10122 d37 0.38171 -0.00025 0.04119 -0.00890 0.03229 0.41400 d38 4.56642 0.00005 0.04065 -0.00841 0.03224 4.59866 d39 2.46058 0.00018 0.04172 -0.00853 0.03319 2.49377 d5 6.84409 0.00178 -0.00298 0.00144 -0.00153 6.84255 d9 2.87979 0.00786 0.00000 0.00000 0.00000 2.87979 Item Value Threshold Converged? Maximum Force 0.005312 0.002500 NO RMS Force 0.000826 0.001667 YES Maximum Displacement 0.034021 0.010000 NO RMS Displacement 0.009594 0.006667 NO Predicted change in Energy=-1.956262D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.365271( 1) 3 3 N 2 1.342026( 2) 1 121.500( 42) 4 4 C 3 1.343069( 3) 2 119.187( 43) 1 -0.578( 82) 0 5 5 C 4 1.364200( 4) 3 121.502( 44) 2 0.538( 83) 0 6 6 C 1 1.402557( 5) 2 121.424( 45) 3 -0.018( 84) 0 7 7 C 6 1.532860( 6) 1 122.233( 46) 2 178.850( 85) 0 8 8 Si 7 1.959964( 7) 6 118.067( 47) 1 392.049( 86) 0 9 9 C 8 1.894784( 8) 7 116.704( 48) 6 325.922( 87) 0 10 10 C 8 1.882275( 9) 7 106.946( 49) 6 210.298( 88) 0 11 11 C 8 1.882782( 10) 7 110.747( 50) 6 86.719( 89) 0 12 12 Si 7 1.954940( 11) 6 114.142( 51) 1 165.000( 90) 0 13 13 C 12 1.882334( 12) 7 113.053( 52) 6 186.985( 91) 0 14 14 C 12 1.893216( 13) 7 109.590( 53) 6 71.206( 92) 0 15 15 C 12 1.886662( 14) 7 110.855( 54) 6 308.563( 93) 0 16 16 C 3 1.495506( 15) 2 120.670( 55) 1 178.113( 94) 0 17 17 H 1 1.061532( 16) 2 117.770( 56) 3 178.836( 95) 0 18 18 H 2 1.068970( 17) 1 121.605( 57) 6 180.120( 96) 0 19 19 H 4 1.069240( 18) 3 116.834( 58) 2 180.692( 97) 0 20 20 H 5 1.062788( 19) 4 117.379( 59) 3 180.686( 98) 0 21 21 H 7 1.098401( 20) 6 104.598( 60) 1 278.732( 99) 0 22 22 H 9 1.089397( 21) 8 105.958( 61) 7 190.486(100) 0 23 23 H 9 1.086151( 22) 8 114.357( 62) 7 73.669(101) 0 24 24 H 9 1.087864( 23) 8 113.955( 63) 7 306.876(102) 0 25 25 H 10 1.088680( 24) 8 108.963( 64) 7 182.983(103) 0 26 26 H 10 1.089149( 25) 8 110.321( 65) 7 65.975(104) 0 27 27 H 10 1.081465( 26) 8 115.337( 66) 7 303.637(105) 0 28 28 H 11 1.088274( 27) 8 109.148( 67) 7 182.115(106) 0 29 29 H 11 1.084041( 28) 8 114.271( 68) 7 62.152(107) 0 30 30 H 11 1.088604( 29) 8 111.174( 69) 7 299.958(108) 0 31 31 H 13 1.089372( 30) 12 107.031( 70) 7 178.307(109) 0 32 32 H 13 1.083186( 31) 12 115.301( 71) 7 59.389(110) 0 33 33 H 13 1.086482( 32) 12 112.034( 72) 7 295.030(111) 0 34 34 H 14 1.088748( 33) 12 108.635( 73) 7 170.166(112) 0 35 35 H 14 1.088874( 34) 12 110.510( 74) 7 53.284(113) 0 36 36 H 14 1.085395( 35) 12 116.409( 75) 7 290.612(114) 0 37 37 H 15 1.088924( 36) 12 108.695( 76) 7 174.585(115) 0 38 38 H 15 1.085472( 37) 12 114.870( 77) 7 54.631(116) 0 39 39 H 15 1.085982( 38) 12 111.538( 78) 7 292.278(117) 0 40 40 H 16 1.077959( 39) 3 108.828( 79) 2 23.721(118) 0 41 41 H 16 1.079613( 40) 3 109.061( 80) 2 263.484(119) 0 42 42 H 16 1.078481( 41) 3 108.909( 81) 2 142.882(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.365271 3 7 0 1.144270 0.000000 2.066470 4 6 0 2.315332 -0.011830 1.408967 5 6 0 2.367476 -0.012907 0.045765 6 6 0 1.196845 0.000376 -0.731252 7 6 0 1.218635 -0.025641 -2.263735 8 14 0 -0.243793 0.860108 -3.221969 9 6 0 -1.954060 0.800452 -2.408560 10 6 0 -0.483255 -0.071562 -4.839871 11 6 0 0.133415 2.687616 -3.472564 12 14 0 2.947912 0.441401 -3.046846 13 6 0 2.888398 0.604240 -4.921179 14 6 0 4.182817 -0.960574 -2.740672 15 6 0 3.589546 2.067388 -2.336940 16 6 0 1.122972 0.042348 3.561225 17 1 0 -0.939077 -0.019073 -0.494592 18 1 0 -0.910419 -0.002200 1.925474 19 1 0 3.203214 -0.022907 2.004632 20 1 0 3.328982 -0.033876 -0.406545 21 1 0 1.072560 -1.082525 -2.524777 22 1 0 -2.655113 1.165829 -3.158100 23 1 0 -2.062477 1.450731 -1.545363 24 1 0 -2.284337 -0.202690 -2.147655 25 1 0 -1.255110 0.426605 -5.424075 26 1 0 -0.837962 -1.082751 -4.645125 27 1 0 0.395531 -0.145396 -5.465851 28 1 0 -0.709570 3.160849 -3.972331 29 1 0 1.013248 2.882463 -4.075120 30 1 0 0.265398 3.196211 -2.519165 31 1 0 3.886406 0.893719 -5.248153 32 1 0 2.201519 1.351560 -5.299337 33 1 0 2.661694 -0.341538 -5.405484 34 1 0 5.079937 -0.768158 -3.326780 35 1 0 3.776853 -1.909263 -3.088275 36 1 0 4.505019 -1.104533 -1.714249 37 1 0 4.592550 2.244707 -2.722035 38 1 0 3.652987 2.099148 -1.253790 39 1 0 2.977011 2.908027 -2.649161 40 1 0 0.177107 -0.342328 3.906709 41 1 0 1.251159 1.063667 3.886863 42 1 0 1.920773 -0.576777 3.939799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365271 0.000000 3 N 2.362129 1.342026 0.000000 4 C 2.710367 2.315774 1.343069 0.000000 5 C 2.367953 2.710388 2.362128 1.364200 0.000000 6 C 1.402557 2.414093 2.798216 2.414891 1.405101 7 C 2.571036 3.828239 4.330920 3.832973 2.579494 8 Si 3.343696 4.673541 5.534807 5.362366 4.273051 9 C 3.203161 4.324451 5.501479 5.784551 5.035965 10 C 4.864464 6.224343 7.095880 6.847163 5.656814 11 C 4.393151 5.535858 6.239071 5.989751 4.966134 12 Si 4.262428 5.324640 5.440033 4.523257 3.179236 13 C 5.738114 6.944595 7.227332 6.385820 5.032172 14 C 5.092145 5.939480 5.767502 4.648346 3.458000 15 C 4.756072 5.555655 5.444584 4.469742 3.390924 16 C 3.734325 2.466794 1.495506 2.461071 3.729652 17 H 1.061532 2.083583 3.301475 3.770247 3.350420 18 H 2.129864 1.068970 2.059522 3.266855 3.778627 19 H 3.778843 3.266479 2.060000 1.069240 2.129723 20 H 3.353885 3.771286 3.299987 2.079437 1.062788 21 H 2.949024 4.177884 4.717685 4.262067 3.070598 22 H 4.287468 5.373050 6.564343 6.852029 6.072937 23 H 2.957461 3.851003 5.043133 5.480179 4.929341 24 H 3.141926 4.195227 5.436477 5.817469 5.146501 25 H 5.583715 6.917550 7.877009 7.722094 6.575366 26 H 4.842698 6.164365 7.081462 6.909571 5.781336 27 H 5.482071 6.844107 7.570839 7.139089 5.855256 28 H 5.125804 6.243753 7.063626 6.940770 5.973778 29 H 5.093316 6.239640 6.785638 6.336211 5.215246 30 H 4.078283 5.037364 5.658288 5.470281 4.614763 31 H 6.591358 7.722711 7.862681 6.899677 5.581638 32 H 5.895453 7.147754 7.563042 6.846395 5.519005 33 H 6.034942 7.283158 7.632124 6.831209 5.469065 34 H 6.120726 6.957813 6.720616 5.535555 4.393393 35 H 5.239022 6.143613 6.094849 5.095242 3.924884 36 H 4.945082 5.567641 5.177689 3.967771 2.976304 37 H 5.791347 6.544944 6.313408 5.229040 4.208145 38 H 4.395762 4.960868 4.660924 3.651825 2.793234 39 H 4.933282 5.782290 5.835472 5.042994 4.020698 40 H 3.925676 2.570498 2.106910 3.304534 4.451193 41 H 4.219537 3.009188 2.111076 2.903295 4.142368 42 H 4.420866 3.263470 2.108314 2.622966 3.959923 6 7 8 9 10 6 C 0.000000 7 C 1.532860 0.000000 8 Si 3.003040 1.959964 0.000000 9 C 3.658099 3.281676 1.894784 0.000000 10 C 4.439444 3.087882 1.882275 2.972364 0.000000 11 C 3.983332 3.162393 1.882782 3.008495 3.140521 12 Si 2.936447 1.954940 3.223812 4.956375 3.905250 13 C 4.558673 3.201072 3.572591 5.459043 3.439675 14 C 3.725215 3.144510 4.810551 6.393182 5.193188 15 C 3.546237 3.163440 4.115251 5.686988 5.237125 16 C 4.293317 5.826142 6.967675 6.758785 8.554025 17 H 2.149081 2.790275 2.948723 2.316266 4.369437 18 H 3.390982 4.699245 5.261572 4.529602 6.779172 19 H 3.392804 4.707178 6.322890 6.837519 7.774294 20 H 2.156993 2.811190 4.635789 5.710929 5.847132 21 H 2.098775 1.098401 2.447997 3.566447 2.966862 22 H 4.699516 4.150351 2.431462 1.089397 3.012716 23 H 3.659164 3.668982 2.543118 1.086151 3.957916 24 H 3.763783 3.509364 2.539195 1.087864 3.241777 25 H 5.311906 4.038773 2.461698 3.117951 1.088680 26 H 4.542247 3.319351 2.480547 3.129593 1.089149 27 H 4.804142 3.308381 2.540626 3.970168 1.081465 28 H 4.911985 4.097681 2.464427 3.092832 3.354449 29 H 4.418324 3.432254 2.529415 3.989625 3.398622 30 H 3.778570 3.369605 2.492105 3.267704 4.077315 31 H 5.332373 4.107186 4.600554 6.494847 4.493596 32 H 4.868518 3.475287 3.246003 5.092067 3.073173 33 H 4.910309 3.471714 3.827996 5.620577 3.206792 34 H 4.733478 4.073211 5.568154 7.265038 5.807220 35 H 3.982302 3.282131 4.883942 6.375574 4.959210 36 H 3.623689 3.502322 5.355768 6.769840 5.976573 37 H 4.531120 4.092410 5.055419 6.711352 5.967757 38 H 3.272694 3.385379 4.538044 5.870186 5.889012 39 H 3.911752 3.441926 3.859490 5.367982 5.064643 40 H 4.761091 6.265736 7.241620 6.762429 8.775651 41 H 4.739253 6.246400 7.267174 7.069305 8.969550 42 H 4.761920 6.267422 7.618458 7.563911 9.116863 11 12 13 14 15 11 C 0.000000 12 Si 3.626032 0.000000 13 C 3.745513 1.882334 0.000000 14 C 5.499328 1.893216 2.979727 0.000000 15 C 3.690416 1.886662 3.051344 3.111835 0.000000 16 C 7.579633 6.867041 8.682374 7.076892 6.706200 17 H 4.164699 4.672764 5.884960 5.671428 5.315637 18 H 6.120745 6.309317 7.853371 6.973698 6.534605 19 H 6.838880 5.079193 6.961270 4.935256 4.834029 20 H 5.197946 2.709667 4.580745 2.652537 2.865245 21 H 3.999282 2.472216 3.447490 3.120125 4.036391 22 H 3.192273 5.650757 5.844171 7.173083 6.362616 23 H 3.172684 5.327025 6.051763 6.800503 5.740403 24 H 3.994343 5.347881 5.924589 6.538359 6.300126 25 H 3.293716 4.828750 4.177693 6.220608 5.974384 26 H 4.066219 4.382964 4.099745 5.371228 5.903721 27 H 3.473881 3.565187 2.659513 4.736523 4.988810 28 H 1.088274 4.650709 4.514635 6.514488 4.727850 29 H 1.084041 3.280100 3.069577 5.157117 3.212932 30 H 1.088604 3.881148 4.400922 5.716126 3.515311 31 H 4.522800 2.435388 1.089372 3.132686 3.152900 32 H 3.065811 2.541497 1.083186 3.977219 3.348854 33 H 4.393649 2.501617 1.086482 3.130214 4.009962 34 H 6.035868 2.467170 3.037833 1.088748 3.352814 35 H 5.878233 2.492886 3.235211 1.088874 4.051338 36 H 6.048387 2.567160 3.977156 1.085395 3.359600 37 H 4.543495 2.462163 3.229783 3.231416 1.088924 38 H 4.201981 2.541714 4.033496 3.442882 1.085472 39 H 2.968605 2.498649 3.236874 4.053199 1.085982 40 H 7.977226 7.526189 9.283248 7.785602 7.512298 41 H 7.618906 7.165369 8.970687 7.524386 6.723930 42 H 8.294216 7.134767 8.991553 7.063486 7.012408 16 17 18 19 20 16 C 0.000000 17 H 4.550326 0.000000 18 H 2.610047 2.420295 0.000000 19 H 2.598970 4.837842 4.114447 0.000000 20 H 4.540428 4.268993 4.838578 2.414480 0.000000 21 H 6.189289 3.049470 4.990396 5.116447 3.267723 22 H 7.790087 3.382758 5.500089 7.898538 6.694755 23 H 6.181251 2.127551 3.935093 6.519324 5.706908 24 H 6.652902 2.139172 4.303281 6.883824 5.879568 25 H 9.302609 4.959668 7.370112 8.675506 6.811868 26 H 8.512067 4.285856 6.659251 7.853257 6.035655 27 H 9.058284 5.148840 7.507176 7.981617 5.849286 28 H 8.356896 4.717971 6.695471 7.821143 6.263465 29 H 8.148131 5.005064 6.930289 7.085232 5.227437 30 H 6.903146 3.985939 5.600642 6.281579 4.927695 31 H 9.271814 6.834824 8.676009 7.342333 4.961081 32 H 9.021466 5.901487 7.982150 7.499368 5.208649 33 H 9.105872 6.098065 8.161991 7.436706 5.052655 34 H 7.984929 6.694098 8.003576 5.701004 3.483215 35 H 7.420763 5.704386 7.123560 5.461237 3.302930 36 H 6.370572 5.683658 6.617378 4.085913 2.058995 37 H 7.507843 6.378487 7.545237 5.423441 3.485690 38 H 5.815132 5.113736 5.945424 3.914426 2.317885 39 H 7.086499 5.342830 6.671494 5.504483 3.715912 40 H 1.077959 4.552121 2.285539 3.588488 5.351038 41 H 1.079613 5.016633 3.107336 2.921293 4.894415 42 H 1.078481 5.305996 3.521831 2.386691 4.600923 21 22 23 24 25 21 H 0.000000 22 H 4.399062 0.000000 23 H 4.147902 1.741639 0.000000 24 H 3.490715 1.741068 1.773634 0.000000 25 H 4.012661 2.764254 4.092075 3.491453 0.000000 26 H 2.854115 3.251060 4.186465 3.017261 1.748980 27 H 3.160142 4.043693 4.894859 4.265606 1.747440 28 H 4.824689 2.903139 3.262673 4.137962 3.143448 29 H 4.257724 4.152665 4.231974 4.909925 3.605048 30 H 4.354208 3.613872 3.068223 4.265172 4.291988 31 H 4.386348 6.872688 7.029233 6.992373 5.165688 32 H 3.859728 5.310957 5.681884 5.698394 3.580417 33 H 3.372371 5.965847 6.358502 5.924184 3.991459 34 H 4.098915 7.974946 7.688367 7.479480 6.779301 35 H 2.883440 7.129605 6.911434 6.366725 6.019377 36 H 3.526927 7.648970 7.049106 6.862690 7.020418 37 H 4.847650 7.340487 6.804729 7.321970 6.693403 38 H 4.289179 6.655044 5.759513 6.430340 6.654179 39 H 4.423451 5.917356 5.360832 6.132688 5.636351 40 H 6.535575 7.759351 6.160835 6.537089 9.471326 41 H 6.763665 8.056110 6.374879 7.107658 9.663374 42 H 6.539570 8.622968 7.075597 7.408102 9.938568 26 27 28 29 30 26 H 0.000000 27 H 1.753206 0.000000 28 H 4.298521 3.792506 0.000000 29 H 4.413028 3.388752 1.748189 0.000000 30 H 4.903736 4.457155 1.750287 1.754626 0.000000 31 H 5.156524 3.648748 5.281154 3.685939 5.085327 32 H 3.948709 2.351636 3.675447 2.292239 3.857546 33 H 3.657204 2.275437 5.068142 3.857646 5.156428 34 H 6.071123 5.187207 7.026537 5.515887 6.288740 35 H 4.939983 4.494156 6.827561 5.618899 6.222546 36 H 6.094092 5.646446 7.105234 5.801923 6.092510 37 H 6.652873 5.554825 5.524041 3.879301 4.435174 38 H 6.464849 5.778448 5.248769 3.942297 3.778953 39 H 5.870623 4.890928 3.924994 2.427010 2.729981 40 H 8.643637 9.377172 8.668201 8.649161 7.336273 41 H 9.042476 9.469276 8.367172 8.170544 6.823244 42 H 9.031475 9.538275 9.137305 8.776608 7.661195 31 32 33 34 35 31 H 0.000000 32 H 1.746735 0.000000 33 H 1.746578 1.757728 0.000000 34 H 2.806782 4.082827 3.217284 0.000000 35 H 3.540309 4.243046 3.011777 1.748438 0.000000 36 H 4.106601 4.918471 4.195858 1.744688 1.750933 37 H 2.950437 3.627289 4.197352 3.111368 4.249113 38 H 4.178813 4.362580 4.916928 3.815091 4.409993 39 H 3.411626 3.169766 4.272753 4.289033 4.902944 40 H 9.954808 9.576992 9.637951 8.748853 8.021425 41 H 9.509044 9.239715 9.503259 8.369693 7.991871 42 H 9.510232 9.442400 9.377559 7.925913 7.390154 36 37 38 39 40 36 H 0.000000 37 H 3.498671 0.000000 38 H 3.346872 1.749203 0.000000 39 H 4.394259 1.747933 1.748797 0.000000 40 H 7.134910 8.374313 6.683808 7.834775 0.000000 41 H 6.830896 7.499152 5.767782 7.007128 1.769407 42 H 6.238999 7.712275 6.093808 7.528206 1.759668 41 42 41 H 0.000000 42 H 1.772636 0.000000 Interatomic angles: C1-C2-N3=121.4996 C2-N3-C4=119.1867 N3-C4-C5=121.5021 C2-C1-C6=121.4242 C1-C6-C7=122.2333 C6-C7-Si8=118.0672 C7-Si8-C9=116.7039 C7-Si8-C10=106.9461 C9-Si8-C10=103.8027 C7-Si8-C11=110.7467 C9-Si8-C11=105.577 C10-Si8-C11=113.0493 C6-C7-Si12=114.1422 Si8-C7-Si12=110.8676 C7-Si12-C13=113.0527 C7-Si12-C14=109.5901 C13-Si12-C14=104.2244 C7-Si12-C15=110.8547 C13-Si12-C15=108.1118 C14-Si12-C15=110.8255 C2-N3-C16=120.6697 C4-N3-C16=120.1306 C2-C1-H17=117.7699 C6-C1-H17=120.7958 C1-C2-H18=121.6049 N3-C2-H18=116.8953 N3-C4-H19=116.8338 C5-C4-H19=121.664 C4-C5-H20=117.3789 C6-C7-H21=104.5982 Si8-C7-H21=102.6749 Si12-C7-H21=104.6143 Si8-C9-H22=105.958 Si8-C9-H23=114.3567 H22-C9-H23=106.3656 Si8-C9-H24=113.9554 H22-C9-H24=106.1953 H23-C9-H24=109.3396 Si8-C10-H25=108.9626 Si8-C10-H26=110.3211 H25-C10-H26=106.8512 Si8-C10-H27=115.3371 H25-C10-H27=107.2621 H26-C10-H27=107.7432 Si8-C11-H28=109.1483 Si8-C11-H29=114.271 H28-C11-H29=107.1737 Si8-C11-H30=111.1743 H28-C11-H30=107.0344 H29-C11-H30=107.7238 Si12-C13-H31=107.0314 Si12-C13-H32=115.3006 H31-C13-H32=107.0271 Si12-C13-H33=112.0337 H31-C13-H33=106.7791 H32-C13-H33=108.2185 Si12-C14-H34=108.635 Si12-C14-H35=110.5102 H34-C14-H35=106.8181 Si12-C14-H36=116.4095 H34-C14-H36=106.7334 H35-C14-H36=107.2778 Si12-C15-H37=108.6948 Si12-C15-H38=114.8703 H37-C15-H38=107.1151 Si12-C15-H39=111.5385 H37-C15-H39=106.9663 H38-C15-H39=107.2896 N3-C16-H40=108.828 N3-C16-H41=109.0608 H40-C16-H41=110.188 N3-C16-H42=108.9085 H40-C16-H42=109.3739 H41-C16-H42=110.4484 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.723171 1.213863 -0.384872 2 6 0 -3.077164 1.197783 -0.210488 3 7 0 -3.743096 0.052375 0.003077 4 6 0 -3.062346 -1.104966 0.034339 5 6 0 -1.709196 -1.140849 -0.135191 6 6 0 -0.967084 0.033120 -0.348202 7 6 0 0.550033 0.026633 -0.567232 8 14 0 1.573980 1.589355 0.025128 9 6 0 0.715740 3.272791 -0.115129 10 6 0 3.055278 1.743187 -1.125981 11 6 0 2.061861 1.419867 1.835684 12 14 0 1.429906 -1.630928 -0.019415 13 6 0 3.307684 -1.531672 -0.104731 14 6 0 0.981903 -3.017042 -1.228650 15 6 0 0.946709 -2.096831 1.743806 16 6 0 -5.220730 0.060626 0.233442 17 1 0 -1.259252 2.150808 -0.568615 18 1 0 -3.656468 2.095695 -0.239764 19 1 0 -3.631611 -1.995565 0.195720 20 1 0 -1.238491 -2.093367 -0.109439 21 1 0 0.672350 0.057809 -1.658356 22 1 0 1.486942 4.018780 0.073376 23 1 0 -0.061407 3.442394 0.624467 24 1 0 0.322431 3.486828 -1.106565 25 1 0 3.677372 2.572298 -0.793117 26 1 0 2.725941 1.981390 -2.136447 27 1 0 3.689446 0.869064 -1.183494 28 1 0 2.595250 2.315908 2.147044 29 1 0 2.706587 0.574187 2.046162 30 1 0 1.183646 1.333810 2.473172 31 1 0 3.694040 -2.487556 0.247047 32 1 0 3.758931 -0.761838 0.509292 33 1 0 3.663305 -1.405433 -1.123574 34 1 0 1.610456 -3.880364 -1.016595 35 1 0 1.196968 -2.714591 -2.252328 36 1 0 -0.045831 -3.365273 -1.204555 37 1 0 1.376740 -3.069417 1.978126 38 1 0 -0.121869 -2.169116 1.920342 39 1 0 1.346204 -1.391318 2.466310 40 1 0 -5.636062 0.953928 -0.204173 41 1 0 -5.412040 0.042526 1.295815 42 1 0 -5.653423 -0.805245 -0.242125 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5630574 0.3007259 0.2258826 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1418.6099817008 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65628974 A.U. after 11 cycles Convg = 0.3639D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000056479 -0.003376572 0.000025275 2 6 0.000023540 -0.000004623 0.000007429 3 7 -0.000106164 0.000100845 -0.000016620 4 6 0.000015952 -0.000013969 -0.000003180 5 6 0.000010460 -0.000007643 0.000059783 6 6 0.000302010 0.003857133 -0.000090962 7 6 -0.001044300 0.001736770 -0.000018763 8 14 -0.000033226 0.000021755 -0.000041090 9 6 -0.000013587 -0.000027859 -0.000007315 10 6 0.000075757 -0.000007877 0.000015217 11 6 0.000015637 -0.000004644 0.000010273 12 14 0.000569792 -0.002302613 0.000027192 13 6 0.000033053 0.000068283 -0.000006917 14 6 -0.000025333 0.000001884 -0.000016082 15 6 0.000013486 -0.000004278 0.000018253 16 6 0.000064207 -0.000050867 0.000010715 17 1 -0.000023124 -0.000025840 -0.000031863 18 1 0.000008071 -0.000010575 -0.000015880 19 1 0.000006719 0.000018707 0.000011225 20 1 0.000019276 0.000036274 -0.000000204 21 1 0.000133964 0.000020795 -0.000042168 22 1 0.000000427 0.000001903 0.000011335 23 1 0.000014195 0.000023455 -0.000009505 24 1 0.000003302 -0.000010668 0.000007885 25 1 -0.000009827 0.000006123 0.000023062 26 1 -0.000007147 -0.000019540 0.000010576 27 1 -0.000074616 0.000007784 0.000006340 28 1 0.000000958 0.000001598 0.000005205 29 1 -0.000003369 0.000001858 -0.000005979 30 1 0.000009439 -0.000012548 0.000026292 31 1 -0.000000295 -0.000002118 -0.000005948 32 1 0.000021632 0.000000118 0.000009798 33 1 0.000003763 -0.000022421 0.000003394 34 1 0.000008821 -0.000003322 0.000002157 35 1 -0.000001797 0.000006734 0.000009563 36 1 -0.000037500 -0.000038134 0.000023467 37 1 0.000000329 -0.000001459 0.000003011 38 1 -0.000031440 0.000017585 -0.000013069 39 1 0.000003606 0.000019194 -0.000008530 40 1 -0.000014038 0.000024967 0.000013818 41 1 -0.000003429 -0.000025663 -0.000006904 42 1 0.000014315 -0.000000534 -0.000000286 ------------------------------------------------------------------- Cartesian Forces: Max 0.003857133 RMS 0.000536085 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000060( 1) 3 N 2 0.000042( 2) 1 0.000264( 42) 4 C 3 0.000012( 3) 2 0.000325( 43) 1 0.000197( 82) 0 5 C 4 -0.000058( 4) 3 0.000098( 44) 2 0.000058( 83) 0 6 C 1 -0.000033( 5) 2 0.000217( 45) 3 0.000357( 84) 0 7 C 6 -0.000034( 6) 1 -0.000182( 46) 2 0.000234( 85) 0 8 Si 7 -0.000018( 7) 6 -0.000415( 47) 1 -0.000007( 86) 0 9 C 8 -0.000002( 8) 7 -0.000057( 48) 6 0.000032( 87) 0 10 C 8 -0.000039( 9) 7 0.000054( 49) 6 0.000186( 88) 0 11 C 8 -0.000014( 10) 7 -0.000163( 50) 6 -0.000081( 89) 0 12 Si 7 -0.000065( 11) 6 -0.000358( 51) 1 0.008119( 90) 0 13 C 12 0.000002( 12) 7 0.000228( 52) 6 0.000091( 91) 0 14 C 12 -0.000009( 13) 7 -0.000304( 53) 6 0.000088( 92) 0 15 C 12 0.000022( 14) 7 -0.000051( 54) 6 -0.000118( 93) 0 16 C 3 0.000015( 15) 2 0.000202( 55) 1 0.000085( 94) 0 17 H 1 0.000036( 16) 2 0.000034( 56) 3 -0.000045( 95) 0 18 H 2 -0.000015( 17) 1 -0.000019( 57) 6 0.000018( 96) 0 19 H 4 0.000012( 18) 3 -0.000011( 58) 2 -0.000034( 97) 0 20 H 5 0.000017( 19) 4 -0.000015( 59) 3 -0.000065( 98) 0 21 H 7 -0.000028( 20) 6 0.000109( 60) 1 -0.000259( 99) 0 22 H 9 -0.000007( 21) 8 0.000014( 61) 7 -0.000011( 100) 0 23 H 9 0.000005( 22) 8 -0.000044( 62) 7 0.000035( 101) 0 24 H 9 0.000011( 23) 8 -0.000008( 63) 7 0.000014( 102) 0 25 H 10 -0.000003( 24) 8 -0.000045( 64) 7 -0.000026( 103) 0 26 H 10 0.000022( 25) 8 -0.000014( 65) 7 0.000000( 104) 0 27 H 10 -0.000065( 26) 8 0.000063( 66) 7 -0.000042( 105) 0 28 H 11 -0.000002( 27) 8 0.000004( 67) 7 0.000009( 106) 0 29 H 11 0.000001( 28) 8 0.000003( 68) 7 0.000013( 107) 0 30 H 11 0.000018( 29) 8 -0.000045( 69) 7 0.000021( 108) 0 31 H 13 0.000001( 30) 12 0.000012( 70) 7 0.000005( 109) 0 32 H 13 -0.000017( 31) 12 -0.000007( 71) 7 0.000030( 110) 0 33 H 13 0.000017( 32) 12 -0.000026( 72) 7 -0.000016( 111) 0 34 H 14 0.000006( 33) 12 0.000015( 73) 7 0.000007( 112) 0 35 H 14 -0.000008( 34) 12 -0.000004( 74) 7 -0.000016( 113) 0 36 H 14 0.000016( 35) 12 0.000001( 75) 7 0.000103( 114) 0 37 H 15 -0.000001( 36) 12 0.000001( 76) 7 -0.000006( 115) 0 38 H 15 -0.000014( 37) 12 0.000013( 77) 7 -0.000065( 116) 0 39 H 15 0.000015( 38) 12 0.000020( 78) 7 -0.000022( 117) 0 40 H 16 0.000008( 39) 3 0.000026( 79) 2 -0.000054( 118) 0 41 H 16 -0.000027( 40) 3 0.000003( 80) 2 0.000000( 119) 0 42 H 16 0.000011( 41) 3 -0.000009( 81) 2 0.000016( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.008118647 RMS 0.000748088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 37 out of a maximum of 130 on scan point 7 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 32 33 34 36 35 37 Trust test= 8.61D-01 RLast= 7.78D-02 DXMaxT set to 1.41D-01 Eigenvalues --- -0.00109 0.00096 0.00223 0.00300 0.00402 Eigenvalues --- 0.00750 0.00872 0.02152 0.03576 0.03963 Eigenvalues --- 0.04206 0.06865 0.07563 0.07653 0.07772 Eigenvalues --- 0.07855 0.07997 0.08083 0.08112 0.08267 Eigenvalues --- 0.08424 0.08638 0.08724 0.09200 0.09532 Eigenvalues --- 0.09708 0.10700 0.12957 0.13303 0.15750 Eigenvalues --- 0.16799 0.17564 0.17816 0.18322 0.18494 Eigenvalues --- 0.18673 0.19306 0.19604 0.19870 0.20115 Eigenvalues --- 0.20483 0.20593 0.21257 0.21778 0.22209 Eigenvalues --- 0.23053 0.24296 0.26046 0.26823 0.28277 Eigenvalues --- 0.29930 0.30113 0.30201 0.30617 0.31109 Eigenvalues --- 0.31427 0.31470 0.31729 0.32276 0.32450 Eigenvalues --- 0.32585 0.32827 0.33130 0.33576 0.33729 Eigenvalues --- 0.33780 0.34107 0.34235 0.34442 0.35107 Eigenvalues --- 0.35134 0.35642 0.36239 0.36404 0.37613 Eigenvalues --- 0.37676 0.38326 0.38333 0.38355 0.38404 Eigenvalues --- 0.38438 0.38496 0.38519 0.38540 0.38576 Eigenvalues --- 0.38617 0.38755 0.38957 0.39177 0.39289 Eigenvalues --- 0.39424 0.39515 0.39796 0.39974 0.40453 Eigenvalues --- 0.40721 0.41025 0.41184 0.41253 0.41318 Eigenvalues --- 0.41620 0.43878 0.44678 0.45834 0.47268 Eigenvalues --- 0.48418 0.49090 0.49725 0.51845 0.56233 Eigenvalues --- 0.57975 0.60157 0.61839 0.75954 0.83875 Eigenvalues --- 0.93572 2.11746 3.46842 24.160071000.00000 RFO step: Lambda=-1.08745231D-03. Quartic linear search produced a step of 0.21838. Maximum step size ( 0.141) exceeded in Quadratic search. -- Step size scaled by 0.006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57999 0.00006 0.00005 0.00044 0.00049 2.58047 r2 2.53606 0.00004 -0.00006 -0.00057 -0.00063 2.53543 r3 2.53803 0.00001 0.00007 0.00050 0.00057 2.53860 r4 2.57796 -0.00006 -0.00004 -0.00045 -0.00050 2.57747 r5 2.65045 -0.00003 -0.00008 -0.00043 -0.00051 2.64994 r6 2.89668 -0.00003 -0.00004 -0.00037 -0.00041 2.89627 r7 3.70380 -0.00002 0.00000 0.00000 -0.00001 3.70379 r8 3.58062 0.00000 -0.00010 -0.00017 -0.00027 3.58035 r9 3.55698 -0.00004 0.00004 -0.00024 -0.00020 3.55678 r10 3.55794 -0.00001 0.00004 0.00031 0.00035 3.55829 r11 3.69430 -0.00006 0.00005 -0.00075 -0.00070 3.69360 r12 3.55710 0.00000 0.00003 0.00003 0.00006 3.55716 r13 3.57766 -0.00001 -0.00002 0.00021 0.00019 3.57785 r14 3.56528 0.00002 0.00011 -0.00003 0.00008 3.56536 r15 2.82610 0.00001 0.00002 0.00001 0.00003 2.82613 r16 2.00600 0.00004 0.00003 -0.00007 -0.00005 2.00596 r17 2.02006 -0.00002 -0.00001 -0.00014 -0.00016 2.01990 r18 2.02057 0.00001 0.00001 0.00014 0.00015 2.02072 r19 2.00838 0.00002 0.00001 0.00003 0.00004 2.00841 r20 2.07568 -0.00003 -0.00005 0.00018 0.00013 2.07581 r21 2.05866 -0.00001 0.00004 -0.00003 0.00000 2.05867 r22 2.05253 0.00001 -0.00004 0.00013 0.00009 2.05262 r23 2.05577 0.00001 0.00001 -0.00005 -0.00004 2.05572 r24 2.05731 0.00000 -0.00001 0.00004 0.00003 2.05734 r25 2.05819 0.00002 0.00001 -0.00009 -0.00008 2.05811 r26 2.04367 -0.00006 -0.00001 0.00035 0.00034 2.04401 r27 2.05654 0.00000 -0.00001 0.00000 -0.00001 2.05653 r28 2.04854 0.00000 -0.00002 -0.00005 -0.00007 2.04847 r29 2.05716 0.00002 0.00000 0.00001 0.00000 2.05717 r30 2.05861 0.00000 0.00002 0.00002 0.00004 2.05865 r31 2.04693 -0.00002 -0.00005 -0.00001 -0.00005 2.04687 r32 2.05315 0.00002 0.00002 0.00008 0.00010 2.05326 r33 2.05743 0.00001 0.00000 0.00005 0.00005 2.05748 r34 2.05767 -0.00001 0.00000 0.00000 0.00000 2.05768 r35 2.05110 0.00002 0.00002 -0.00008 -0.00007 2.05103 r36 2.05777 0.00000 0.00000 0.00002 0.00002 2.05779 r37 2.05124 -0.00001 -0.00003 0.00012 0.00009 2.05133 r38 2.05221 0.00002 0.00002 -0.00012 -0.00010 2.05211 r39 2.03705 0.00001 -0.00001 -0.00021 -0.00022 2.03682 r40 2.04017 -0.00003 -0.00002 -0.00003 -0.00005 2.04013 r41 2.03803 0.00001 0.00002 0.00024 0.00025 2.03828 a1 2.12057 0.00026 0.00000 -0.00004 -0.00004 2.12053 a2 2.08020 0.00033 0.00000 0.00006 0.00006 2.08026 a3 2.12061 0.00010 0.00001 0.00001 0.00002 2.12063 a4 2.11925 0.00022 0.00000 0.00012 0.00012 2.11937 a5 2.13337 -0.00018 -0.00009 0.00000 -0.00009 2.13329 a6 2.06066 -0.00041 -0.00049 0.00315 0.00266 2.06332 a7 2.03687 -0.00006 0.00009 0.00225 0.00234 2.03920 a8 1.86656 0.00005 -0.00018 -0.00065 -0.00083 1.86574 a9 1.93290 -0.00016 -0.00006 -0.00113 -0.00119 1.93170 a10 1.99216 -0.00036 -0.00021 0.00181 0.00161 1.99376 a11 1.97314 0.00023 0.00043 -0.00136 -0.00093 1.97221 a12 1.91271 -0.00030 -0.00036 0.00042 0.00006 1.91277 a13 1.93478 -0.00005 0.00006 -0.00057 -0.00051 1.93427 a14 2.10608 0.00020 0.00024 0.00230 0.00254 2.10862 a15 2.05547 0.00003 -0.00001 -0.00006 -0.00007 2.05541 a16 2.12241 -0.00002 -0.00005 -0.00024 -0.00029 2.12212 a17 2.03913 -0.00001 -0.00003 -0.00035 -0.00038 2.03875 a18 2.04865 -0.00002 0.00000 0.00008 0.00008 2.04873 a19 1.82558 0.00011 0.00014 -0.00042 -0.00028 1.82531 a20 1.84932 0.00001 -0.00030 0.00065 0.00035 1.84967 a21 1.99590 -0.00004 0.00044 -0.00167 -0.00123 1.99467 a22 1.98890 -0.00001 -0.00012 0.00062 0.00050 1.98940 a23 1.90176 -0.00005 0.00024 0.00107 0.00131 1.90306 a24 1.92547 -0.00001 -0.00024 -0.00015 -0.00040 1.92507 a25 2.01301 0.00006 0.00006 -0.00119 -0.00113 2.01188 a26 1.90500 0.00000 -0.00001 -0.00040 -0.00041 1.90459 a27 1.99440 0.00000 0.00018 0.00037 0.00055 1.99495 a28 1.94036 -0.00005 -0.00014 0.00011 -0.00003 1.94032 a29 1.86805 0.00001 -0.00010 0.00072 0.00062 1.86867 a30 2.01237 -0.00001 0.00022 0.00010 0.00032 2.01270 a31 1.95536 -0.00003 -0.00008 -0.00062 -0.00070 1.95465 a32 1.89604 0.00001 0.00020 -0.00056 -0.00035 1.89569 a33 1.92877 0.00000 -0.00022 0.00031 0.00009 1.92886 a34 2.03173 0.00000 0.00000 0.00046 0.00046 2.03219 a35 1.89708 0.00000 -0.00005 0.00140 0.00135 1.89843 a36 2.00486 0.00001 0.00032 -0.00034 -0.00002 2.00484 a37 1.94671 0.00002 -0.00026 -0.00146 -0.00171 1.94500 a38 1.89941 0.00003 0.00004 -0.00023 -0.00020 1.89921 a39 1.90347 0.00000 -0.00001 -0.00001 -0.00003 1.90344 a40 1.90081 -0.00001 -0.00001 0.00026 0.00025 1.90106 d1 -0.01009 0.00020 0.00008 -0.00030 -0.00021 -0.01030 d2 0.00939 0.00006 0.00002 -0.00058 -0.00056 0.00883 d3 -0.00031 0.00036 -0.00005 0.00144 0.00138 0.00107 d4 3.12152 0.00023 -0.00012 0.00150 0.00138 3.12290 d6 5.68842 0.00003 0.00014 0.00902 0.00916 5.69758 d7 3.67040 0.00019 0.00039 0.00448 0.00487 3.67527 d8 1.51353 -0.00008 -0.00001 0.00648 0.00647 1.51999 d10 3.26350 0.00009 0.00018 -0.00150 -0.00133 3.26217 d11 1.24277 0.00009 0.00016 -0.00071 -0.00055 1.24223 d12 5.38544 -0.00012 0.00013 -0.00077 -0.00064 5.38480 d13 3.10866 0.00009 0.00015 -0.00090 -0.00075 3.10791 d14 3.12129 -0.00005 0.00008 -0.00072 -0.00064 3.12065 d15 3.14369 0.00002 0.00000 0.00078 0.00078 3.14448 d16 3.15367 -0.00003 -0.00002 -0.00051 -0.00053 3.15314 d17 3.15356 -0.00007 -0.00009 -0.00035 -0.00045 3.15311 d18 4.86478 -0.00026 0.00066 -0.00213 -0.00147 4.86331 d19 3.32461 -0.00001 -0.00314 -0.00345 -0.00659 3.31803 d20 1.28577 0.00003 -0.00329 -0.00258 -0.00587 1.27990 d21 5.35600 0.00001 -0.00349 -0.00213 -0.00562 5.35039 d22 3.19366 -0.00003 0.00164 0.02784 0.02948 3.22313 d23 1.15149 0.00000 0.00170 0.02697 0.02867 1.18016 d24 5.29947 -0.00004 0.00195 0.02819 0.03014 5.32961 d25 3.17851 0.00001 0.00082 -0.00322 -0.00240 3.17611 d26 1.08476 0.00001 0.00070 -0.00300 -0.00230 1.08246 d27 5.23526 0.00002 0.00068 -0.00336 -0.00268 5.23258 d28 3.11204 0.00000 -0.00203 -0.00920 -0.01123 3.10081 d29 1.03653 0.00003 -0.00212 -0.00972 -0.01184 1.02469 d30 5.14925 -0.00002 -0.00220 -0.00885 -0.01105 5.13820 d31 2.96996 0.00001 0.00178 -0.00362 -0.00184 2.96812 d32 0.92998 -0.00002 0.00174 -0.00323 -0.00149 0.92849 d33 5.07214 0.00010 0.00204 -0.00376 -0.00172 5.07042 d34 3.04707 -0.00001 -0.00477 -0.03364 -0.03841 3.00866 d35 0.95349 -0.00007 -0.00504 -0.03552 -0.04056 0.91293 d36 5.10122 -0.00002 -0.00504 -0.03357 -0.03861 5.06260 d37 0.41400 -0.00005 -0.00701 -0.06837 -0.07538 0.33862 d38 4.59866 0.00000 -0.00684 -0.06673 -0.07357 4.52509 d39 2.49377 0.00002 -0.00700 -0.06835 -0.07535 2.41842 d5 6.84255 -0.00001 0.00068 -0.00075 -0.00006 6.84249 d9 2.87979 0.00812 0.00000 0.00000 0.00000 2.87979 Item Value Threshold Converged? Maximum Force 0.000415 0.002500 YES RMS Force 0.000102 0.001667 YES Maximum Displacement 0.075385 0.010000 NO RMS Displacement 0.014349 0.006667 NO Predicted change in Energy=-1.690123D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.365528( 1) 3 3 N 2 1.341694( 2) 1 121.497( 42) 4 4 C 3 1.343369( 3) 2 119.190( 43) 1 -0.590( 82) 0 5 5 C 4 1.363938( 4) 3 121.503( 44) 2 0.506( 83) 0 6 6 C 1 1.402288( 5) 2 121.431( 45) 3 0.061( 84) 0 7 7 C 6 1.532640( 6) 1 122.228( 46) 2 178.929( 85) 0 8 8 Si 7 1.959961( 7) 6 118.220( 47) 1 392.046( 86) 0 9 9 C 8 1.894640( 8) 7 116.838( 48) 6 326.447( 87) 0 10 10 C 8 1.882167( 9) 7 106.899( 49) 6 210.578( 88) 0 11 11 C 8 1.882966( 10) 7 110.678( 50) 6 87.089( 89) 0 12 12 Si 7 1.954567( 11) 6 114.234( 51) 1 165.000( 90) 0 13 13 C 12 1.882366( 12) 7 112.999( 52) 6 186.909( 91) 0 14 14 C 12 1.893314( 13) 7 109.594( 53) 6 71.174( 92) 0 15 15 C 12 1.886706( 14) 7 110.826( 54) 6 308.526( 93) 0 16 16 C 3 1.495522( 15) 2 120.815( 55) 1 178.070( 94) 0 17 17 H 1 1.061508( 16) 2 117.766( 56) 3 178.800( 95) 0 18 18 H 2 1.068887( 17) 1 121.588( 57) 6 180.165( 96) 0 19 19 H 4 1.069321( 18) 3 116.812( 58) 2 180.661( 97) 0 20 20 H 5 1.062806( 19) 4 117.384( 59) 3 180.660( 98) 0 21 21 H 7 1.098469( 20) 6 104.582( 60) 1 278.647( 99) 0 22 22 H 9 1.089399( 21) 8 105.978( 61) 7 190.109(100) 0 23 23 H 9 1.086198( 22) 8 114.286( 62) 7 73.333(101) 0 24 24 H 9 1.087842( 23) 8 113.984( 63) 7 306.554(102) 0 25 25 H 10 1.088696( 24) 8 109.038( 64) 7 184.672(103) 0 26 26 H 10 1.089105( 25) 8 110.298( 65) 7 67.618(104) 0 27 27 H 10 1.081644( 26) 8 115.272( 66) 7 305.364(105) 0 28 28 H 11 1.088270( 27) 8 109.125( 67) 7 181.977(106) 0 29 29 H 11 1.084005( 28) 8 114.302( 68) 7 62.021(107) 0 30 30 H 11 1.088606( 29) 8 111.172( 69) 7 299.805(108) 0 31 31 H 13 1.089392( 30) 12 107.067( 70) 7 177.663(109) 0 32 32 H 13 1.083159( 31) 12 115.319( 71) 7 58.711(110) 0 33 33 H 13 1.086537( 32) 12 111.993( 72) 7 294.397(111) 0 34 34 H 14 1.088772( 33) 12 108.615( 73) 7 170.061(112) 0 35 35 H 14 1.088876( 34) 12 110.515( 74) 7 53.199(113) 0 36 36 H 14 1.085360( 35) 12 116.436( 75) 7 290.513(114) 0 37 37 H 15 1.088937( 36) 12 108.772( 76) 7 172.384(115) 0 38 38 H 15 1.085519( 37) 12 114.869( 77) 7 52.307(116) 0 39 39 H 15 1.085929( 38) 12 111.440( 78) 7 290.066(117) 0 40 40 H 16 1.077841( 39) 3 108.817( 79) 2 19.401(118) 0 41 41 H 16 1.079589( 40) 3 109.059( 80) 2 259.269(119) 0 42 42 H 16 1.078614( 41) 3 108.923( 81) 2 138.565(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.365528 3 7 0 1.144017 0.000000 2.066505 4 6 0 2.315352 -0.012084 1.408882 5 6 0 2.367531 -0.014068 0.045944 6 6 0 1.196526 -0.001279 -0.731256 7 6 0 1.217941 -0.025540 -2.263554 8 14 0 -0.240716 0.862951 -3.224985 9 6 0 -1.951158 0.822462 -2.411100 10 6 0 -0.483368 -0.074789 -4.838774 11 6 0 0.147739 2.687105 -3.484069 12 14 0 2.946505 0.438307 -3.049205 13 6 0 2.882840 0.600048 -4.923528 14 6 0 4.179370 -0.966118 -2.745439 15 6 0 3.591562 2.063068 -2.339479 16 6 0 1.126597 0.043249 3.561300 17 1 0 -0.939077 -0.019670 -0.494517 18 1 0 -0.910511 -0.001651 1.925426 19 1 0 3.203064 -0.022642 2.004956 20 1 0 3.329045 -0.034762 -0.406405 21 1 0 1.071113 -1.082166 -2.525500 22 1 0 -2.648852 1.193926 -3.160786 23 1 0 -2.051486 1.476140 -1.549435 24 1 0 -2.291877 -0.176444 -2.147473 25 1 0 -1.231344 0.439868 -5.439540 26 1 0 -0.869717 -1.073656 -4.640914 27 1 0 0.403015 -0.179518 -5.449767 28 1 0 -0.691801 3.162402 -3.987654 29 1 0 1.029560 2.874327 -4.086070 30 1 0 0.280816 3.199706 -2.532968 31 1 0 3.877358 0.899077 -5.252604 32 1 0 2.187932 1.340077 -5.301276 33 1 0 2.664403 -0.348363 -5.406605 34 1 0 5.074992 -0.775850 -3.334576 35 1 0 3.770542 -1.914242 -3.091230 36 1 0 4.504547 -1.110278 -1.720020 37 1 0 4.609056 2.220836 -2.693877 38 1 0 3.619233 2.108588 -1.255267 39 1 0 3.001941 2.907972 -2.682592 40 1 0 0.154499 -0.268813 3.906820 41 1 0 1.330087 1.052160 3.887186 42 1 0 1.875419 -0.634663 3.939597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365528 0.000000 3 N 2.362037 1.341694 0.000000 4 C 2.710341 2.315789 1.343369 0.000000 5 C 2.368019 2.710480 2.362171 1.363938 0.000000 6 C 1.402288 2.414162 2.798254 2.414970 1.405510 7 C 2.570547 3.828090 4.330766 3.832921 2.579820 8 Si 3.347111 4.677118 5.537331 5.363944 4.274470 9 C 3.208873 4.329709 5.505043 5.787213 5.038643 10 C 4.863432 6.223552 7.094847 6.846165 5.656129 11 C 4.402397 5.546256 6.246758 5.993759 4.968381 12 Si 4.262823 5.325775 5.441652 4.525014 3.181164 13 C 5.736894 6.944282 7.228010 6.387188 5.033721 14 C 5.092931 5.941428 5.770750 4.652217 3.461355 15 C 4.756966 5.557215 5.446046 4.470478 3.391605 16 C 3.735498 2.468300 1.495522 2.459492 3.728395 17 H 1.061508 2.083751 3.301287 3.770185 3.350491 18 H 2.129859 1.068887 2.059367 3.266974 3.778646 19 H 3.778886 3.266343 2.060092 1.069321 2.129768 20 H 3.353940 3.771405 3.300128 2.079268 1.062806 21 H 2.948986 4.178333 4.718359 4.262930 3.071459 22 H 4.293302 5.378605 6.567791 6.854170 6.075069 23 H 2.964513 3.858056 5.046311 5.480486 4.928861 24 H 3.145707 4.198215 5.440047 5.822477 5.152430 25 H 5.594488 6.929549 7.885210 7.725555 6.576359 26 H 4.842234 6.163318 7.085008 6.918933 5.793889 27 H 5.467596 6.829560 7.554843 7.122228 5.838625 28 H 5.136221 6.255872 7.072755 6.945714 5.976570 29 H 5.100757 6.248334 6.791836 6.338701 5.215989 30 H 4.090587 5.051262 5.669073 5.476597 4.618821 31 H 6.590303 7.722818 7.864404 6.902571 5.584624 32 H 5.889515 7.143468 7.561069 6.846225 5.518943 33 H 6.037531 7.285753 7.634154 6.832700 5.470849 34 H 6.121837 6.960493 6.725042 5.540699 4.397565 35 H 5.238035 6.143615 6.096326 5.097725 3.926954 36 H 4.947942 5.571739 5.183016 3.973492 2.981132 37 H 5.782083 6.531025 6.292841 5.203811 4.186389 38 H 4.372721 4.941008 4.648334 3.646237 2.786678 39 H 4.966312 5.818525 5.870444 5.073292 4.047926 40 H 3.919103 2.560136 2.106695 3.312837 4.457439 41 H 4.241036 3.038903 2.111052 2.871472 4.119256 42 H 4.409129 3.247434 2.108606 2.643041 3.973392 6 7 8 9 10 6 C 0.000000 7 C 1.532640 0.000000 8 Si 3.005203 1.959961 0.000000 9 C 3.661740 3.283911 1.894640 0.000000 10 C 4.438373 3.086849 1.882167 2.975411 0.000000 11 C 3.988151 3.161239 1.882966 3.005583 3.140316 12 Si 2.937440 1.954567 3.220186 4.953974 3.902544 13 C 4.558552 3.199799 3.565217 5.452459 3.434232 14 C 3.726285 3.144353 4.807558 6.394855 5.188222 15 C 3.547409 3.162613 4.112269 5.680315 5.236599 16 C 4.293356 5.825976 6.971020 6.763823 8.553781 17 H 2.148763 2.789670 2.953334 2.325249 4.368442 18 H 3.390806 4.698770 5.265253 4.535147 6.778068 19 H 3.393156 4.707536 6.324253 6.839719 7.773618 20 H 2.157379 2.811734 4.636105 5.712633 5.846537 21 H 2.098418 1.098469 2.448194 3.574188 2.963521 22 H 4.702984 4.152615 2.431621 1.089399 3.019040 23 H 3.660843 3.667992 2.542116 1.086198 3.960319 24 H 3.768993 3.514978 2.539416 1.087842 3.244093 25 H 5.315741 4.037634 2.462641 3.136234 1.088696 26 H 4.550251 3.332972 2.480110 3.120393 1.089105 27 H 4.788087 3.292380 2.539839 3.972353 1.081644 28 H 4.917193 4.096659 2.464269 3.089794 3.353694 29 H 4.421738 3.430201 2.529961 3.987525 3.398941 30 H 3.785630 3.369421 2.492249 3.263104 4.077136 31 H 5.332925 4.106316 4.590325 6.484722 4.487272 32 H 4.864896 3.468940 3.230630 5.074753 3.058039 33 H 4.912639 3.474944 3.829683 5.625593 3.210255 34 H 4.734948 4.072701 5.563671 7.264586 5.800816 35 H 3.981767 3.281465 4.880664 6.378870 4.953105 36 H 3.626367 3.503408 5.355005 6.774157 5.973120 37 H 4.520513 4.090360 5.064210 6.713555 5.983583 38 H 3.255094 3.367097 4.508947 5.832609 5.868560 39 H 3.940936 3.458864 3.871838 5.381102 5.068863 40 H 4.761212 6.266068 7.231855 6.748391 8.770971 41 H 4.738943 6.245448 7.286028 7.105472 8.983375 42 H 4.762241 6.267567 7.619193 7.556273 9.106983 11 12 13 14 15 11 C 0.000000 12 Si 3.616530 0.000000 13 C 3.729427 1.882366 0.000000 14 C 5.490507 1.893314 2.979587 0.000000 15 C 3.682313 1.886706 3.052872 3.112281 0.000000 16 C 7.588502 6.867817 8.682553 7.079068 6.706334 17 H 4.176748 4.672679 5.882793 5.671059 5.316801 18 H 6.132858 6.310079 7.852371 6.975246 6.536141 19 H 6.841574 5.081618 6.963776 4.940604 4.834793 20 H 5.196276 2.711923 4.583283 2.657358 2.864713 21 H 3.997360 2.470465 3.444233 3.118188 4.034819 22 H 3.186693 5.647249 5.836057 7.173765 6.353953 23 H 3.169517 5.320369 6.041491 6.798427 5.728232 24 H 3.992258 5.350858 5.923438 6.546616 6.298185 25 H 3.282653 4.813327 4.149510 6.205707 5.958656 26 H 4.064091 4.402626 4.118597 5.394225 5.919346 27 H 3.485206 3.551583 2.652204 4.710943 4.986975 28 H 1.088270 4.640975 4.496619 6.505081 4.719345 29 H 1.084005 3.268633 3.050955 5.144668 3.205086 30 H 1.088606 3.872690 4.386745 5.709462 3.505770 31 H 4.498313 2.435932 1.089392 3.139433 3.150057 32 H 3.046164 2.541740 1.083159 3.977017 3.356358 33 H 4.386777 2.501153 1.086537 3.123868 4.010223 34 H 6.024304 2.466997 3.037005 1.088772 3.354138 35 H 5.869533 2.493048 3.235272 1.088876 4.051686 36 H 6.042662 2.567556 3.977136 1.085360 3.359672 37 H 4.554686 2.463279 3.252402 3.216204 1.088937 38 H 4.165755 2.541774 4.034118 3.462395 1.085519 39 H 2.972814 2.497344 3.219083 4.049551 1.085929 40 H 7.960072 7.528719 9.282985 7.806303 7.501154 41 H 7.642408 7.148647 8.957909 7.495570 6.701310 42 H 8.314436 7.151353 9.005243 7.078683 7.046254 16 17 18 19 20 16 C 0.000000 17 H 4.551990 0.000000 18 H 2.613027 2.420178 0.000000 19 H 2.595817 4.837841 4.114398 0.000000 20 H 4.538673 4.269058 4.838633 2.414680 0.000000 21 H 6.190216 3.048714 4.990500 5.117894 3.268925 22 H 7.795159 3.391922 5.506431 7.899990 6.695635 23 H 6.186518 2.141905 3.944661 6.518462 5.704337 24 H 6.657651 2.141708 4.304327 6.889173 5.886099 25 H 9.313019 4.974923 7.385161 8.677466 6.808441 26 H 8.515225 4.278821 6.653396 7.865098 6.053096 27 H 9.042816 5.136270 7.493361 7.964783 5.832504 28 H 8.367938 4.731674 6.709962 7.824695 6.262141 29 H 8.155163 5.014979 6.940693 7.086406 5.224018 30 H 6.915104 4.000975 5.616513 6.286160 4.927043 31 H 9.272758 6.832389 8.675202 7.346864 4.965717 32 H 9.019615 5.893389 7.976579 7.501234 5.210766 33 H 9.107224 6.100961 8.164491 7.438245 5.053919 34 H 7.988357 6.693787 8.005827 5.708068 3.488800 35 H 7.421480 5.702003 7.122998 5.465464 3.306909 36 H 6.374443 5.685449 6.621268 4.092952 2.064976 37 H 7.483091 6.374860 7.532798 5.393426 3.458133 38 H 5.803291 5.087869 5.923555 3.917192 2.323516 39 H 7.121077 5.374978 6.708727 5.531912 3.734663 40 H 1.077841 4.541998 2.265291 3.601588 5.360637 41 H 1.079589 5.049480 3.159003 2.864617 4.859234 42 H 1.078614 5.287813 3.495568 2.424881 4.621758 21 22 23 24 25 21 H 0.000000 22 H 4.407076 0.000000 23 H 4.153103 1.741534 0.000000 24 H 3.503276 1.741306 1.773829 0.000000 25 H 4.013668 2.787590 4.108456 3.513158 0.000000 26 H 2.870866 3.240066 4.177952 3.007454 1.749095 27 H 3.132485 4.054586 4.896770 4.262346 1.747819 28 H 4.823083 2.896318 3.261462 4.134538 3.132295 29 H 4.253345 4.148567 4.228746 4.908901 3.587500 30 H 4.354200 3.605587 3.062295 4.262129 4.283864 31 H 4.386050 6.859596 7.014104 6.989853 5.132704 32 H 3.849608 5.291270 5.662817 5.684629 3.538494 33 H 3.373101 5.971017 6.359732 5.934325 3.974826 34 H 4.096277 7.972953 7.684067 7.485938 6.758603 35 H 2.880854 7.132613 6.911428 6.376798 6.006268 36 H 3.526763 7.652207 7.049839 6.873583 7.009866 37 H 4.843059 7.345051 6.799055 7.325871 6.694832 38 H 4.276367 6.614869 5.713456 6.399892 6.619733 39 H 4.435536 5.924364 5.373204 6.150162 5.622544 40 H 6.548012 7.742701 6.138563 6.530525 9.475085 41 H 6.763502 8.094810 6.416514 7.144593 9.691422 42 H 6.530287 8.615579 7.071460 7.391126 9.938552 26 27 28 29 30 26 H 0.000000 27 H 1.753161 0.000000 28 H 4.289825 3.808520 0.000000 29 H 4.416070 3.402675 1.748072 0.000000 30 H 4.901916 4.465624 1.750282 1.754599 0.000000 31 H 5.176926 3.643255 5.253566 3.656825 5.062058 32 H 3.951127 2.348861 3.652306 2.274308 3.841724 33 H 3.688135 2.268094 5.059942 3.847370 5.150541 34 H 6.093831 5.163044 7.013719 5.500369 6.279470 35 H 4.963881 4.462309 6.818240 5.606522 6.216294 36 H 6.116836 5.621378 7.099295 5.792306 6.089068 37 H 6.682933 5.572020 5.537101 3.895901 4.440466 38 H 6.460647 5.759628 5.211667 3.912315 3.737390 39 H 5.888814 4.893288 3.925768 2.420986 2.740807 40 H 8.646418 9.360312 8.649404 8.633155 7.315562 41 H 9.060172 9.463360 8.399658 8.184340 6.850643 42 H 9.019626 9.515003 9.156945 8.799990 7.690204 31 32 33 34 35 31 H 0.000000 32 H 1.746714 0.000000 33 H 1.746735 1.757541 0.000000 34 H 2.813990 4.084137 3.207334 0.000000 35 H 3.549325 4.240230 3.006074 1.748355 0.000000 36 H 4.112179 4.918977 4.190173 1.744717 1.750811 37 H 2.971449 3.665529 4.212049 3.099632 4.237908 38 H 4.184286 4.359979 4.917511 3.842231 4.424569 39 H 3.377422 3.158863 4.258861 4.277051 4.900151 40 H 9.955837 9.566212 9.646027 8.769615 8.047105 41 H 9.489351 9.232910 9.492967 8.337852 7.965780 42 H 9.531877 9.454682 9.383814 7.948006 7.393331 36 37 38 39 40 36 H 0.000000 37 H 3.472123 0.000000 38 H 3.370589 1.749842 0.000000 39 H 4.396669 1.747885 1.748519 0.000000 40 H 7.161865 8.343299 6.656092 7.849856 0.000000 41 H 6.796624 7.444987 5.727221 7.028593 1.768435 42 H 6.258578 7.722023 6.128044 7.594255 1.759683 41 42 41 H 0.000000 42 H 1.773557 0.000000 Interatomic angles: C1-C2-N3=121.4972 C2-N3-C4=119.1904 N3-C4-C5=121.503 C2-C1-C6=121.4311 C1-C6-C7=122.2283 C6-C7-Si8=118.2196 C7-Si8-C9=116.8377 C7-Si8-C10=106.8988 C9-Si8-C10=103.9624 C7-Si8-C11=110.6784 C9-Si8-C11=105.4295 C10-Si8-C11=113.0344 C6-C7-Si12=114.2342 Si8-C7-Si12=110.6967 C7-Si12-C13=112.9993 C7-Si12-C14=109.5937 C13-Si12-C14=104.2124 C7-Si12-C15=110.8256 C13-Si12-C15=108.1879 C14-Si12-C15=110.843 C2-N3-C16=120.8152 C4-N3-C16=119.9809 C2-C1-H17=117.766 C6-C1-H17=120.7906 C1-C2-H18=121.5884 N3-C2-H18=116.9143 N3-C4-H19=116.8117 C5-C4-H19=121.685 C4-C5-H20=117.3835 C6-C7-H21=104.5823 Si8-C7-H21=102.6855 Si12-C7-H21=104.515 Si8-C9-H22=105.9782 Si8-C9-H23=114.2865 H22-C9-H23=106.3529 Si8-C9-H24=113.984 H22-C9-H24=106.2174 H23-C9-H24=109.3556 Si8-C10-H25=109.0375 Si8-C10-H26=110.2984 H25-C10-H26=106.8634 Si8-C10-H27=115.2723 H25-C10-H27=107.2819 H26-C10-H27=107.7294 Si8-C11-H28=109.1247 Si8-C11-H29=114.3024 H28-C11-H29=107.1662 Si8-C11-H30=111.1724 H28-C11-H30=107.0341 H29-C11-H30=107.7239 Si12-C13-H31=107.0671 Si12-C13-H32=115.3191 H31-C13-H32=107.0257 Si12-C13-H33=111.9935 H31-C13-H33=106.7877 H32-C13-H33=108.1996 Si12-C14-H34=108.6148 Si12-C14-H35=110.5154 H34-C14-H35=106.8089 Si12-C14-H36=116.436 H34-C14-H36=106.7368 H35-C14-H36=107.2694 Si12-C15-H37=108.7721 Si12-C15-H38=114.8691 H37-C15-H38=107.1676 Si12-C15-H39=111.4403 H37-C15-H39=106.9648 H38-C15-H39=107.2653 N3-C16-H40=108.8168 N3-C16-H41=109.0592 H40-C16-H41=110.1086 N3-C16-H42=108.9227 H40-C16-H42=109.3742 H41-C16-H42=110.5257 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.724758 1.214505 -0.388054 2 6 0 -3.079024 1.199336 -0.213694 3 7 0 -3.745168 0.054949 0.002577 4 6 0 -3.064742 -1.102855 0.036490 5 6 0 -1.711970 -1.139781 -0.133713 6 6 0 -0.969310 0.033713 -0.350103 7 6 0 0.547847 0.026713 -0.567296 8 14 0 1.575926 1.587114 0.024013 9 6 0 0.720232 3.272847 -0.101501 10 6 0 3.052437 1.740027 -1.133177 11 6 0 2.071904 1.410433 1.831871 12 14 0 1.429186 -1.629440 -0.018907 13 6 0 3.306753 -1.527070 -0.105875 14 6 0 0.982796 -3.016578 -1.227718 15 6 0 0.945809 -2.094381 1.744567 16 6 0 -5.222643 0.060545 0.234139 17 1 0 -1.260638 2.150762 -0.574641 18 1 0 -3.657633 2.097539 -0.244721 19 1 0 -3.634683 -1.992628 0.200559 20 1 0 -1.241534 -2.092378 -0.105327 21 1 0 0.671161 0.055956 -1.658430 22 1 0 1.492684 4.016371 0.091582 23 1 0 -0.054753 3.436908 0.641674 24 1 0 0.324637 3.495417 -1.090119 25 1 0 3.693910 2.548053 -0.785518 26 1 0 2.720912 2.008666 -2.135211 27 1 0 3.667742 0.854329 -1.216196 28 1 0 2.609727 2.303897 2.142998 29 1 0 2.714853 0.562197 2.037242 30 1 0 1.196424 1.325647 2.473282 31 1 0 3.695936 -2.477655 0.257031 32 1 0 3.756707 -0.748747 0.498267 33 1 0 3.661151 -1.411982 -1.126521 34 1 0 1.613721 -3.878325 -1.016172 35 1 0 1.196243 -2.713827 -2.251648 36 1 0 -0.044017 -3.367348 -1.202837 37 1 0 1.342944 -3.083493 1.967557 38 1 0 -0.123038 -2.128766 1.930937 39 1 0 1.377264 -1.409182 2.468163 40 1 0 -5.629203 0.987198 -0.137029 41 1 0 -5.413926 -0.031102 1.292686 42 1 0 -5.663970 -0.764321 -0.302736 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5638670 0.3004326 0.2258613 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1418.6936731968 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65628241 A.U. after 11 cycles Convg = 0.4519D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000087240 -0.003760430 -0.000040056 2 6 0.000023019 0.000013724 0.000004309 3 7 -0.000168498 0.000412923 0.000003668 4 6 0.000044048 -0.000129347 -0.000030765 5 6 -0.000003960 -0.000093564 -0.000026532 6 6 0.000275280 0.004410619 -0.000066184 7 6 -0.001056704 0.001338226 -0.000155661 8 14 -0.000052142 0.000350233 0.000172812 9 6 0.000105501 -0.000154857 0.000092496 10 6 0.000112380 -0.000089765 -0.000011621 11 6 0.000071194 0.000004599 -0.000069946 12 14 0.000676514 -0.002360740 0.000150686 13 6 0.000102506 0.000157743 -0.000072969 14 6 -0.000059713 0.000016126 -0.000033913 15 6 0.000037096 -0.000002953 -0.000009772 16 6 0.000058927 -0.000259644 0.000012402 17 1 -0.000188996 0.000120541 -0.000160751 18 1 0.000002537 0.000001144 -0.000026600 19 1 0.000008645 0.000044128 0.000019572 20 1 0.000080220 0.000004713 -0.000072301 21 1 0.000040070 0.000028530 -0.000042054 22 1 0.000008214 -0.000044317 -0.000039986 23 1 0.000053601 -0.000063810 0.000059546 24 1 -0.000034979 0.000012617 0.000032907 25 1 -0.000018126 -0.000003602 0.000037204 26 1 -0.000011074 -0.000029301 0.000033989 27 1 -0.000284050 0.000000413 0.000041044 28 1 -0.000020006 0.000018363 0.000015535 29 1 -0.000093793 0.000062101 0.000058210 30 1 0.000010948 -0.000038539 0.000029275 31 1 0.000023394 -0.000045594 0.000007852 32 1 0.000148525 -0.000070007 -0.000010025 33 1 0.000068637 0.000001219 0.000016049 34 1 0.000015051 -0.000001524 0.000015331 35 1 -0.000019339 0.000013332 0.000004507 36 1 -0.000051709 0.000014459 0.000101737 37 1 -0.000007328 0.000003934 0.000014442 38 1 -0.000001171 0.000016437 -0.000049860 39 1 -0.000005242 0.000052908 0.000002307 40 1 -0.000040405 0.000069799 -0.000003544 41 1 -0.000005785 -0.000045492 -0.000016987 42 1 0.000069473 0.000024653 0.000013647 ------------------------------------------------------------------- Cartesian Forces: Max 0.004410619 RMS 0.000587788 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000123( 1) 3 N 2 -0.000016( 2) 1 -0.000444( 42) 4 C 3 0.000168( 3) 2 0.000064( 43) 1 -0.000573( 82) 0 5 C 4 0.000102( 4) 3 0.000126( 44) 2 -0.000194( 83) 0 6 C 1 -0.000144( 5) 2 -0.000468( 45) 3 -0.000500( 84) 0 7 C 6 -0.000381( 6) 1 -0.000476( 46) 2 -0.000258( 85) 0 8 Si 7 -0.000097( 7) 6 -0.003315( 47) 1 -0.000888( 86) 0 9 C 8 -0.000052( 8) 7 -0.001042( 48) 6 -0.000335( 87) 0 10 C 8 0.000001( 9) 7 0.000373( 49) 6 0.001053( 88) 0 11 C 8 0.000034( 10) 7 0.000071( 50) 6 -0.000362( 89) 0 12 Si 7 0.000242( 11) 6 -0.002369( 51) 1 0.008513( 90) 0 13 C 12 0.000051( 12) 7 0.001409( 52) 6 -0.000240( 91) 0 14 C 12 -0.000093( 13) 7 -0.000511( 53) 6 -0.000275( 92) 0 15 C 12 0.000052( 14) 7 0.000155( 54) 6 -0.000167( 93) 0 16 C 3 -0.000002( 15) 2 0.000243( 55) 1 0.000419( 94) 0 17 H 1 0.000240( 16) 2 0.000111( 56) 3 0.000221( 95) 0 18 H 2 -0.000016( 17) 1 -0.000043( 57) 6 -0.000002( 96) 0 19 H 4 0.000018( 18) 3 -0.000024( 58) 2 -0.000080( 97) 0 20 H 5 0.000103( 19) 4 0.000063( 59) 3 -0.000012( 98) 0 21 H 7 -0.000023( 20) 6 0.000103( 60) 1 -0.000070( 99) 0 22 H 9 0.000007( 21) 8 -0.000055( 61) 7 0.000106( 100) 0 23 H 9 0.000004( 22) 8 -0.000052( 62) 7 -0.000186( 101) 0 24 H 9 0.000007( 23) 8 0.000096( 63) 7 0.000030( 102) 0 25 H 10 -0.000010( 24) 8 -0.000053( 64) 7 -0.000060( 103) 0 26 H 10 0.000037( 25) 8 -0.000057( 65) 7 -0.000004( 104) 0 27 H 10 -0.000256( 26) 8 0.000250( 66) 7 -0.000081( 105) 0 28 H 11 0.000016( 27) 8 0.000013( 67) 7 0.000050( 106) 0 29 H 11 -0.000098( 28) 8 0.000164( 68) 7 0.000009( 107) 0 30 H 11 0.000009( 29) 8 -0.000093( 69) 7 0.000035( 108) 0 31 H 13 0.000006( 30) 12 -0.000031( 70) 7 0.000097( 109) 0 32 H 13 -0.000140( 31) 12 0.000133( 71) 7 0.000107( 110) 0 33 H 13 -0.000022( 32) 12 -0.000022( 72) 7 -0.000126( 111) 0 34 H 14 0.000004( 33) 12 0.000026( 73) 7 0.000033( 112) 0 35 H 14 -0.000006( 34) 12 -0.000043( 74) 7 -0.000019( 113) 0 36 H 14 0.000079( 35) 12 -0.000145( 75) 7 0.000084( 114) 0 37 H 15 -0.000011( 36) 12 0.000021( 76) 7 -0.000014( 115) 0 38 H 15 -0.000049( 37) 12 0.000035( 77) 7 -0.000012( 116) 0 39 H 15 0.000043( 38) 12 0.000064( 78) 7 -0.000001( 117) 0 40 H 16 0.000015( 39) 3 -0.000013( 79) 2 -0.000152( 118) 0 41 H 16 -0.000049( 40) 3 -0.000005( 80) 2 -0.000006( 119) 0 42 H 16 0.000038( 41) 3 0.000003( 81) 2 0.000125( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.008513452 RMS 0.000900698 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 38 out of a maximum of 130 on scan point 7 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 32 33 34 36 35 38 37 Trust test=-4.34D-01 RLast= 1.57D-01 DXMaxT set to 7.07D-02 Eigenvalues --- 0.00064 0.00093 0.00191 0.00282 0.00403 Eigenvalues --- 0.00745 0.00860 0.02158 0.03576 0.03963 Eigenvalues --- 0.04207 0.06889 0.07563 0.07653 0.07772 Eigenvalues --- 0.07855 0.07998 0.08083 0.08112 0.08269 Eigenvalues --- 0.08424 0.08642 0.08724 0.09205 0.09533 Eigenvalues --- 0.09712 0.10696 0.12961 0.13304 0.15749 Eigenvalues --- 0.16800 0.17563 0.17816 0.18321 0.18494 Eigenvalues --- 0.18674 0.19306 0.19604 0.19871 0.20116 Eigenvalues --- 0.20483 0.20592 0.21253 0.21777 0.22209 Eigenvalues --- 0.23053 0.24296 0.26053 0.26827 0.28277 Eigenvalues --- 0.29930 0.30113 0.30201 0.30617 0.31109 Eigenvalues --- 0.31428 0.31469 0.31730 0.32277 0.32450 Eigenvalues --- 0.32586 0.32830 0.33131 0.33577 0.33731 Eigenvalues --- 0.33783 0.34108 0.34235 0.34443 0.35106 Eigenvalues --- 0.35134 0.35649 0.36242 0.36404 0.37613 Eigenvalues --- 0.37678 0.38326 0.38333 0.38355 0.38404 Eigenvalues --- 0.38438 0.38497 0.38519 0.38540 0.38576 Eigenvalues --- 0.38617 0.38755 0.38958 0.39177 0.39289 Eigenvalues --- 0.39427 0.39515 0.39796 0.39977 0.40455 Eigenvalues --- 0.40721 0.41027 0.41185 0.41253 0.41318 Eigenvalues --- 0.41620 0.43877 0.44681 0.45832 0.47267 Eigenvalues --- 0.48428 0.49093 0.49736 0.51844 0.56233 Eigenvalues --- 0.57968 0.60155 0.61839 0.75953 0.83875 Eigenvalues --- 0.93804 2.11742 3.46842 24.160071000.00000 RFO step: Lambda=-1.15159477D-05. Quartic linear search produced a step of -0.81447. Maximum step size ( 0.071) exceeded in Quadratic search. -- Step size scaled by 0.897 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.58047 -0.00012 -0.00040 0.00016 -0.00024 2.58023 r2 2.53543 -0.00002 0.00051 -0.00024 0.00028 2.53571 r3 2.53860 0.00017 -0.00046 0.00022 -0.00025 2.53835 r4 2.57747 0.00010 0.00040 -0.00014 0.00027 2.57773 r5 2.64994 -0.00014 0.00041 -0.00011 0.00030 2.65024 r6 2.89627 -0.00038 0.00034 0.00004 0.00038 2.89665 r7 3.70379 -0.00010 0.00000 -0.00006 -0.00006 3.70373 r8 3.58035 -0.00005 0.00022 0.00021 0.00043 3.58078 r9 3.55678 0.00000 0.00017 -0.00024 -0.00007 3.55671 r10 3.55829 0.00003 -0.00028 -0.00001 -0.00029 3.55800 r11 3.69360 0.00024 0.00057 -0.00009 0.00048 3.69408 r12 3.55716 0.00005 -0.00005 0.00001 -0.00004 3.55711 r13 3.57785 -0.00009 -0.00015 -0.00016 -0.00031 3.57754 r14 3.56536 0.00005 -0.00007 0.00025 0.00018 3.56554 r15 2.82613 0.00000 -0.00002 0.00002 0.00000 2.82613 r16 2.00596 0.00024 0.00004 0.00016 0.00019 2.00615 r17 2.01990 -0.00002 0.00013 -0.00005 0.00008 2.01998 r18 2.02072 0.00002 -0.00012 0.00005 -0.00007 2.02065 r19 2.00841 0.00010 -0.00003 0.00001 -0.00002 2.00839 r20 2.07581 -0.00002 -0.00010 -0.00017 -0.00028 2.07553 r21 2.05867 0.00001 0.00000 -0.00003 -0.00003 2.05864 r22 2.05262 0.00000 -0.00007 0.00011 0.00004 2.05265 r23 2.05572 0.00001 0.00003 -0.00005 -0.00001 2.05571 r24 2.05734 -0.00001 -0.00003 0.00001 -0.00002 2.05732 r25 2.05811 0.00004 0.00007 0.00008 0.00015 2.05826 r26 2.04401 -0.00026 -0.00028 -0.00014 -0.00041 2.04360 r27 2.05653 0.00002 0.00001 0.00001 0.00002 2.05655 r28 2.04847 -0.00010 0.00006 -0.00008 -0.00002 2.04845 r29 2.05717 0.00001 0.00000 -0.00004 -0.00004 2.05713 r30 2.05865 0.00001 -0.00003 0.00006 0.00003 2.05868 r31 2.04687 -0.00014 0.00004 -0.00004 0.00000 2.04687 r32 2.05326 -0.00002 -0.00008 0.00002 -0.00006 2.05320 r33 2.05748 0.00000 -0.00004 0.00002 -0.00001 2.05747 r34 2.05768 -0.00001 0.00000 0.00006 0.00005 2.05773 r35 2.05103 0.00008 0.00006 -0.00009 -0.00003 2.05100 r36 2.05779 -0.00001 -0.00002 0.00001 -0.00001 2.05778 r37 2.05133 -0.00005 -0.00007 -0.00013 -0.00020 2.05113 r38 2.05211 0.00004 0.00008 0.00005 0.00013 2.05224 r39 2.03682 0.00002 0.00018 -0.00004 0.00014 2.03696 r40 2.04013 -0.00005 0.00004 -0.00004 0.00000 2.04013 r41 2.03828 0.00004 -0.00020 0.00007 -0.00013 2.03815 a1 2.12053 -0.00044 0.00003 0.00000 0.00004 2.12056 a2 2.08026 0.00006 -0.00005 -0.00003 -0.00008 2.08018 a3 2.12063 0.00013 -0.00001 0.00005 0.00004 2.12067 a4 2.11937 -0.00047 -0.00010 0.00005 -0.00005 2.11932 a5 2.13329 -0.00048 0.00007 -0.00047 -0.00039 2.13289 a6 2.06332 -0.00332 -0.00217 -0.00239 -0.00456 2.05876 a7 2.03920 -0.00104 -0.00190 -0.00149 -0.00339 2.03581 a8 1.86574 0.00037 0.00067 0.00051 0.00118 1.86692 a9 1.93170 0.00007 0.00097 0.00021 0.00118 1.93288 a10 1.99376 -0.00237 -0.00131 -0.00055 -0.00186 1.99190 a11 1.97221 0.00141 0.00076 0.00155 0.00231 1.97452 a12 1.91277 -0.00051 -0.00005 -0.00131 -0.00136 1.91141 a13 1.93427 0.00015 0.00041 0.00057 0.00098 1.93525 a14 2.10862 0.00024 -0.00207 0.00089 -0.00118 2.10744 a15 2.05541 0.00011 0.00006 -0.00020 -0.00014 2.05527 a16 2.12212 -0.00004 0.00023 -0.00019 0.00005 2.12217 a17 2.03875 -0.00002 0.00031 -0.00014 0.00018 2.03892 a18 2.04873 0.00006 -0.00007 -0.00007 -0.00013 2.04860 a19 1.82531 0.00010 0.00023 0.00096 0.00119 1.82649 a20 1.84967 -0.00005 -0.00029 0.00034 0.00005 1.84972 a21 1.99467 -0.00005 0.00100 -0.00096 0.00004 1.99471 a22 1.98940 0.00010 -0.00041 0.00048 0.00008 1.98947 a23 1.90306 -0.00005 -0.00107 0.00009 -0.00097 1.90209 a24 1.92507 -0.00006 0.00032 -0.00064 -0.00031 1.92476 a25 2.01188 0.00025 0.00092 0.00051 0.00143 2.01331 a26 1.90459 0.00001 0.00034 -0.00018 0.00015 1.90474 a27 1.99495 0.00016 -0.00045 0.00029 -0.00016 1.99479 a28 1.94032 -0.00009 0.00003 -0.00005 -0.00002 1.94030 a29 1.86867 -0.00003 -0.00051 -0.00028 -0.00079 1.86788 a30 2.01270 0.00013 -0.00026 0.00023 -0.00003 2.01267 a31 1.95465 -0.00002 0.00057 0.00007 0.00064 1.95530 a32 1.89569 0.00003 0.00029 0.00109 0.00138 1.89707 a33 1.92886 -0.00004 -0.00007 -0.00228 -0.00236 1.92650 a34 2.03219 -0.00014 -0.00038 0.00116 0.00079 2.03298 a35 1.89843 0.00002 -0.00110 0.00006 -0.00104 1.89739 a36 2.00484 0.00004 0.00002 0.00096 0.00098 2.00582 a37 1.94500 0.00006 0.00140 -0.00087 0.00052 1.94552 a38 1.89921 -0.00001 0.00016 0.00000 0.00016 1.89937 a39 1.90344 0.00000 0.00002 -0.00007 -0.00005 1.90340 a40 1.90106 0.00000 -0.00020 0.00006 -0.00014 1.90092 d1 -0.01030 -0.00057 0.00017 0.00015 0.00032 -0.00998 d2 0.00883 -0.00019 0.00046 0.00007 0.00053 0.00936 d3 0.00107 -0.00050 -0.00113 -0.00033 -0.00146 -0.00039 d4 3.12290 -0.00026 -0.00112 0.00068 -0.00044 3.12245 d6 5.69758 -0.00033 -0.00746 -0.00092 -0.00838 5.68920 d7 3.67527 0.00105 -0.00397 -0.00044 -0.00441 3.67086 d8 1.51999 -0.00036 -0.00527 -0.00183 -0.00710 1.51290 d10 3.26217 -0.00024 0.00108 0.00071 0.00179 3.26396 d11 1.24223 -0.00027 0.00045 0.00171 0.00216 1.24438 d12 5.38480 -0.00017 0.00052 0.00081 0.00133 5.38613 d13 3.10791 0.00042 0.00061 0.00191 0.00252 3.11043 d14 3.12065 0.00022 0.00052 0.00014 0.00066 3.12131 d15 3.14448 0.00000 -0.00064 0.00012 -0.00051 3.14396 d16 3.15314 -0.00008 0.00043 -0.00026 0.00018 3.15331 d17 3.15311 -0.00001 0.00036 -0.00061 -0.00025 3.15286 d18 4.86331 -0.00007 0.00120 0.00116 0.00236 4.86567 d19 3.31803 0.00011 0.00536 0.00509 0.01046 3.32848 d20 1.27990 -0.00019 0.00478 0.00505 0.00983 1.28973 d21 5.35039 0.00003 0.00458 0.00554 0.01012 5.36050 d22 3.22313 -0.00006 -0.02401 -0.00134 -0.02534 3.19779 d23 1.18016 0.00000 -0.02335 -0.00089 -0.02424 1.15592 d24 5.32961 -0.00008 -0.02455 -0.00079 -0.02533 5.30428 d25 3.17611 0.00005 0.00195 0.00914 0.01109 3.18720 d26 1.08246 0.00001 0.00187 0.00911 0.01098 1.09344 d27 5.23258 0.00003 0.00218 0.00901 0.01120 5.24378 d28 3.10081 0.00010 0.00914 0.00438 0.01352 3.11433 d29 1.02469 0.00011 0.00964 0.00436 0.01400 1.03869 d30 5.13820 -0.00013 0.00900 0.00394 0.01294 5.15113 d31 2.96812 0.00003 0.00150 0.02514 0.02664 2.99476 d32 0.92849 -0.00002 0.00121 0.02584 0.02705 0.95555 d33 5.07042 0.00008 0.00140 0.02778 0.02918 5.09960 d34 3.00866 -0.00001 0.03128 -0.01349 0.01779 3.02646 d35 0.91293 -0.00001 0.03304 -0.01463 0.01840 0.93133 d36 5.06260 0.00000 0.03145 -0.01424 0.01721 5.07981 d37 0.33862 -0.00015 0.06140 -0.02574 0.03566 0.37428 d38 4.52509 -0.00001 0.05992 -0.02513 0.03479 4.55988 d39 2.41842 0.00013 0.06137 -0.02543 0.03594 2.45436 d5 6.84249 -0.00089 0.00005 0.00155 0.00161 6.84410 d9 2.87979 0.00851 0.00000 0.00000 0.00000 2.87979 Item Value Threshold Converged? Maximum Force 0.003315 0.002500 NO RMS Force 0.000457 0.001667 YES Maximum Displacement 0.035939 0.010000 NO RMS Displacement 0.009286 0.006667 NO Predicted change in Energy=-1.480666D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.365401( 1) 3 3 N 2 1.341840( 2) 1 121.499( 42) 4 4 C 3 1.343239( 3) 2 119.186( 43) 1 -0.572( 82) 0 5 5 C 4 1.364078( 4) 3 121.505( 44) 2 0.536( 83) 0 6 6 C 1 1.402449( 5) 2 121.428( 45) 3 -0.022( 84) 0 7 7 C 6 1.532841( 6) 1 122.206( 46) 2 178.903( 85) 0 8 8 Si 7 1.959931( 7) 6 117.958( 47) 1 392.138( 86) 0 9 9 C 8 1.894868( 8) 7 116.643( 48) 6 325.967( 87) 0 10 10 C 8 1.882130( 9) 7 106.967( 49) 6 210.325( 88) 0 11 11 C 8 1.882812( 10) 7 110.746( 50) 6 86.683( 89) 0 12 12 Si 7 1.954824( 11) 6 114.128( 51) 1 165.000( 90) 0 13 13 C 12 1.882342( 12) 7 113.132( 52) 6 187.011( 91) 0 14 14 C 12 1.893151( 13) 7 109.516( 53) 6 71.298( 92) 0 15 15 C 12 1.886802( 14) 7 110.882( 54) 6 308.603( 93) 0 16 16 C 3 1.495521( 15) 2 120.748( 55) 1 178.215( 94) 0 17 17 H 1 1.061610( 16) 2 117.758( 56) 3 178.838( 95) 0 18 18 H 2 1.068930( 17) 1 121.591( 57) 6 180.136( 96) 0 19 19 H 4 1.069283( 18) 3 116.822( 58) 2 180.671( 97) 0 20 20 H 5 1.062795( 19) 4 117.376( 59) 3 180.646( 98) 0 21 21 H 7 1.098323( 20) 6 104.650( 60) 1 278.782( 99) 0 22 22 H 9 1.089384( 21) 8 105.981( 61) 7 190.708(100) 0 23 23 H 9 1.086218( 22) 8 114.289( 62) 7 73.896(101) 0 24 24 H 9 1.087835( 23) 8 113.988( 63) 7 307.134(102) 0 25 25 H 10 1.088688( 24) 8 108.982( 64) 7 183.220(103) 0 26 26 H 10 1.089183( 25) 8 110.280( 65) 7 66.229(104) 0 27 27 H 10 1.081425( 26) 8 115.354( 66) 7 303.913(105) 0 28 28 H 11 1.088280( 27) 8 109.133( 67) 7 182.613(106) 0 29 29 H 11 1.083992( 28) 8 114.293( 68) 7 62.650(107) 0 30 30 H 11 1.088585( 29) 8 111.171( 69) 7 300.446(108) 0 31 31 H 13 1.089407( 30) 12 107.022( 70) 7 178.438(109) 0 32 32 H 13 1.083159( 31) 12 115.317( 71) 7 59.513(110) 0 33 33 H 13 1.086504( 32) 12 112.030( 72) 7 295.138(111) 0 34 34 H 14 1.088765( 33) 12 108.694( 73) 7 171.587(112) 0 35 35 H 14 1.088904( 34) 12 110.380( 74) 7 54.749(113) 0 36 36 H 14 1.085343( 35) 12 116.481( 75) 7 292.185(114) 0 37 37 H 15 1.088931( 36) 12 108.712( 76) 7 173.403(115) 0 38 38 H 15 1.085411( 37) 12 114.925( 77) 7 53.361(116) 0 39 39 H 15 1.086000( 38) 12 111.470( 78) 7 291.052(117) 0 40 40 H 16 1.077913( 39) 3 108.826( 79) 2 21.445(118) 0 41 41 H 16 1.079588( 40) 3 109.057( 80) 2 261.262(119) 0 42 42 H 16 1.078543( 41) 3 108.915( 81) 2 140.624(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.365401 3 7 0 1.144116 0.000000 2.066495 4 6 0 2.315311 -0.011704 1.408880 5 6 0 2.367496 -0.012688 0.045801 6 6 0 1.196699 0.000466 -0.731282 7 6 0 1.217628 -0.024347 -2.263779 8 14 0 -0.245077 0.866000 -3.217248 9 6 0 -1.952751 0.808320 -2.398073 10 6 0 -0.490881 -0.062280 -4.835978 11 6 0 0.134742 2.693470 -3.464380 12 14 0 2.946753 0.442624 -3.046977 13 6 0 2.889078 0.608453 -4.921114 14 6 0 4.178603 -0.962574 -2.743688 15 6 0 3.590630 2.067175 -2.335445 16 6 0 1.124825 0.040043 3.561356 17 1 0 -0.939249 -0.019052 -0.494433 18 1 0 -0.910519 -0.002511 1.925366 19 1 0 3.203122 -0.022446 2.004734 20 1 0 3.329064 -0.032904 -0.406429 21 1 0 1.070093 -1.080521 -2.526540 22 1 0 -2.656521 1.172223 -3.145763 23 1 0 -2.057035 1.460890 -1.536014 24 1 0 -2.282600 -0.193902 -2.133241 25 1 0 -1.260055 0.440877 -5.419455 26 1 0 -0.851744 -1.071370 -4.641466 27 1 0 0.387079 -0.141305 -5.462414 28 1 0 -0.712131 3.170840 -3.953538 29 1 0 1.008786 2.888688 -4.075100 30 1 0 0.277792 3.197810 -2.510338 31 1 0 3.888277 0.895423 -5.246776 32 1 0 2.204730 1.358222 -5.298935 33 1 0 2.660272 -0.336047 -5.406974 34 1 0 5.086344 -0.759044 -3.309365 35 1 0 3.779188 -1.904217 -3.117169 36 1 0 4.481144 -1.127220 -1.714450 37 1 0 4.601595 2.233740 -2.704196 38 1 0 3.634859 2.106221 -1.251639 39 1 0 2.990670 2.910607 -2.664178 40 1 0 0.164855 -0.308343 3.906293 41 1 0 1.291682 1.055101 3.888962 42 1 0 1.898308 -0.610127 3.938530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365401 0.000000 3 N 2.362076 1.341840 0.000000 4 C 2.710303 2.315748 1.343239 0.000000 5 C 2.367973 2.710451 2.362208 1.364078 0.000000 6 C 1.402449 2.414160 2.798271 2.414898 1.405274 7 C 2.570585 3.828075 4.330966 3.833209 2.580018 8 Si 3.340764 4.670192 5.531524 5.359758 4.271431 9 C 3.196462 4.316290 5.493299 5.777688 5.031015 10 C 4.861227 6.221090 7.093746 6.846570 5.657256 11 C 4.390315 5.531702 6.234115 5.985107 4.962847 12 Si 4.261847 5.324317 5.439946 4.523251 3.179328 13 C 5.738846 6.945305 7.227848 6.386128 5.032704 14 C 5.090687 5.939014 5.768234 4.649713 3.458850 15 C 4.756064 5.555367 5.443870 4.468573 3.390018 16 C 3.734982 2.467600 1.495521 2.460302 3.729094 17 H 1.061610 2.083635 3.301382 3.770254 3.350591 18 H 2.129809 1.068930 2.059477 3.266928 3.778657 19 H 3.778817 3.266381 2.060055 1.069283 2.129738 20 H 3.353943 3.771357 3.300066 2.079301 1.062795 21 H 2.948903 4.178496 4.719001 4.263856 3.072533 22 H 4.281008 5.364868 6.556415 6.845843 6.068842 23 H 2.953799 3.844971 5.035835 5.473421 4.924434 24 H 3.130268 4.181908 5.423814 5.806944 5.138526 25 H 5.581452 6.914939 7.874888 7.721025 6.575247 26 H 4.839061 6.160824 7.080115 6.910848 5.784011 27 H 5.477934 6.840238 7.568193 7.137896 5.854829 28 H 5.117794 6.233175 7.052707 6.931776 5.967719 29 H 5.095940 6.241892 6.788374 6.339820 5.219760 30 H 4.074917 5.032347 5.650124 5.460104 4.605215 31 H 6.591596 7.722783 7.862324 6.898903 5.581112 32 H 5.897823 7.149754 7.564339 6.847168 5.520153 33 H 6.035341 7.283889 7.633112 6.832281 5.470195 34 H 6.115468 6.949855 6.709485 5.522588 4.382501 35 H 5.255953 6.164555 6.118825 5.119537 3.946534 36 H 4.928551 5.553086 5.167391 3.961111 2.967856 37 H 5.785926 6.536504 6.301051 5.214068 4.195249 38 H 4.383488 4.949471 4.652954 3.647626 2.789145 39 H 4.951119 5.801142 5.853261 5.058242 4.034598 40 H 3.921910 2.564835 2.106866 3.309007 4.454485 41 H 4.231513 3.024903 2.111018 2.887334 4.131275 42 H 4.414504 3.255275 2.108453 2.632704 3.966158 6 7 8 9 10 6 C 0.000000 7 C 1.532841 0.000000 8 Si 3.001316 1.959931 0.000000 9 C 3.653746 3.280651 1.894868 0.000000 10 C 4.438513 3.088147 1.882130 2.972943 0.000000 11 C 3.981187 3.162375 1.882812 3.008061 3.141153 12 Si 2.936092 1.954824 3.224286 4.955800 3.908041 13 C 4.559439 3.202438 3.576649 5.463423 3.446920 14 C 3.724108 3.142922 4.810082 6.391324 5.195411 15 C 3.546200 3.163975 4.114979 5.684867 5.238891 16 C 4.293421 5.826230 6.964791 6.751038 8.551971 17 H 2.149129 2.789755 2.946000 2.309887 4.364851 18 H 3.390893 4.698768 5.257718 4.520599 6.774618 19 H 3.392940 4.707695 6.320483 6.830659 7.774483 20 H 2.157225 2.812113 4.634999 5.707177 5.849252 21 H 2.099408 1.098323 2.448611 3.566765 2.967652 22 H 4.695747 4.149543 2.431860 1.089384 3.011781 23 H 3.656121 3.668649 2.542367 1.086218 3.957607 24 H 3.756167 3.506763 2.539678 1.087835 3.245361 25 H 5.311174 4.039015 2.461834 3.121472 1.088688 26 H 4.542521 3.321439 2.479888 3.127021 1.089183 27 H 4.801999 3.306774 2.540680 3.970740 1.081425 28 H 4.906918 4.097375 2.464255 3.088707 3.358679 29 H 4.422472 3.436607 2.529693 3.988865 3.396491 30 H 3.772591 3.365468 2.492077 3.270716 4.077701 31 H 5.332470 4.108116 4.604831 6.499254 4.501442 32 H 4.870635 3.478224 3.252270 5.099220 3.081960 33 H 4.910946 3.472471 3.831563 5.625215 3.214148 34 H 4.727865 4.074309 5.574344 7.268834 5.824215 35 H 3.998690 3.289950 4.886597 6.382012 4.957875 36 H 3.609138 3.488356 5.344951 6.753419 5.966496 37 H 4.524734 4.091962 5.062032 6.714535 5.979090 38 H 3.263372 3.377388 4.522795 5.849807 5.879764 39 H 3.927256 3.452239 3.867346 5.378460 5.067146 40 H 4.761004 6.265682 7.231318 6.743605 8.770282 41 H 4.740034 6.247152 7.272936 7.079128 8.975002 42 H 4.761535 6.266985 7.614342 7.549515 9.110453 11 12 13 14 15 11 C 0.000000 12 Si 3.626008 0.000000 13 C 3.749098 1.882342 0.000000 14 C 5.498987 1.893151 2.978621 0.000000 15 C 3.689160 1.886802 3.050529 3.113158 0.000000 16 C 7.575085 6.866699 8.682625 7.077032 6.705350 17 H 4.163150 4.672221 5.886031 5.669374 5.316153 18 H 6.116391 6.308795 7.853948 6.972872 6.534405 19 H 6.833913 5.079547 6.961611 4.937906 4.832580 20 H 5.194985 2.710126 4.581190 2.654954 2.863538 21 H 3.999679 2.472383 3.448960 3.118317 4.037030 22 H 3.194818 5.651438 5.850075 7.172025 6.362739 23 H 3.168870 5.325201 6.053890 6.798149 5.736095 24 H 3.994045 5.346607 5.929777 6.535338 6.296681 25 H 3.292712 4.829688 4.182312 6.221608 5.973702 26 H 4.066043 4.388981 4.110202 5.377527 5.907867 27 H 3.477321 3.567525 2.667422 4.737258 4.991799 28 H 1.088280 4.653220 4.524460 6.516758 4.727585 29 H 1.083992 3.285724 3.074201 5.162617 3.219814 30 H 1.088585 3.873291 4.397206 5.707852 3.504828 31 H 4.527574 2.435284 1.089407 3.130798 3.152371 32 H 3.071373 2.541698 1.083159 3.976374 3.347478 33 H 4.396583 2.501596 1.086504 3.129051 4.009406 34 H 6.038397 2.467935 3.048895 1.088765 3.342633 35 H 5.877181 2.491091 3.218698 1.088904 4.051987 36 H 6.045753 2.567955 3.978684 1.085343 3.373842 37 H 4.554339 2.462539 3.238672 3.224422 1.088931 38 H 4.182332 2.542496 4.032933 3.455339 1.085411 39 H 2.973851 2.497880 3.225523 4.052041 1.086000 40 H 7.958555 7.526677 9.283588 7.794898 7.505885 41 H 7.621968 7.156930 8.964854 7.509818 6.712131 42 H 8.296204 7.141767 8.997769 7.069371 7.028134 16 17 18 19 20 16 C 0.000000 17 H 4.551188 0.000000 18 H 2.611685 2.420026 0.000000 19 H 2.597364 4.837881 4.114455 0.000000 20 H 4.539527 4.269243 4.838621 2.414473 0.000000 21 H 6.190406 3.048546 4.990430 5.118767 3.270369 22 H 7.782406 3.376049 5.490434 7.892418 6.692047 23 H 6.174643 2.127103 3.929019 6.512022 5.702406 24 H 6.640309 2.126230 4.288534 6.873527 5.873548 25 H 9.300714 4.956843 7.366489 8.674860 6.812848 26 H 8.510485 4.279359 6.653510 7.855836 6.040952 27 H 9.055693 5.143436 7.502154 7.981386 5.850641 28 H 8.345653 4.710882 6.683638 7.811996 6.259170 29 H 8.151300 5.007092 6.931691 7.089019 5.232450 30 H 6.895972 3.986636 5.597285 6.270046 4.916727 31 H 9.271005 6.835645 8.676079 7.341411 4.960188 32 H 9.022669 5.904637 7.984165 7.499774 5.209220 33 H 9.106590 6.098369 8.162414 7.438175 5.054169 34 H 7.971134 6.691727 7.996069 5.685837 3.470209 35 H 7.445031 5.718063 7.144018 5.486966 3.324535 36 H 6.360936 5.665434 6.601762 4.084873 2.058090 37 H 7.493822 6.376447 7.537709 5.405563 3.469400 38 H 5.808122 5.100256 5.933006 3.914279 2.320290 39 H 7.104842 5.360500 6.690997 5.517850 3.725077 40 H 1.077913 4.546330 2.274650 3.595655 5.356086 41 H 1.079588 5.034382 3.134316 2.892236 4.876994 42 H 1.078543 5.296438 3.508779 2.405718 4.610740 21 22 23 24 25 21 H 0.000000 22 H 4.398402 0.000000 23 H 4.149559 1.741839 0.000000 24 H 3.490176 1.741067 1.773668 0.000000 25 H 4.014125 2.766705 4.093497 3.499678 0.000000 26 H 2.857701 3.244697 4.184364 3.018028 1.748964 27 H 3.157212 4.044222 4.894623 4.267709 1.747522 28 H 4.825631 2.903037 3.252248 4.135377 3.146718 29 H 4.261034 4.152637 4.229044 4.909826 3.598153 30 H 4.351105 3.621734 3.068813 4.266323 4.292856 31 H 4.387049 6.879336 7.031091 6.997175 5.171243 32 H 3.862776 5.320011 5.686190 5.706736 3.586194 33 H 3.373398 5.971285 6.361313 5.930389 3.996590 34 H 4.104441 7.981762 7.687701 7.483581 6.794783 35 H 2.892492 7.133277 6.919934 6.374838 6.016141 36 H 3.506699 7.634288 7.034056 6.840665 7.010518 37 H 4.846379 7.348608 6.804358 7.321992 6.704173 38 H 4.284708 6.636378 5.735414 6.409688 6.641103 39 H 4.431327 5.928293 5.371569 6.142251 5.635582 40 H 6.541945 7.738457 6.138866 6.517599 9.463681 41 H 6.765253 8.067798 6.388187 7.113538 9.671362 42 H 6.534856 8.608742 7.064310 7.383741 9.932359 26 27 28 29 30 26 H 0.000000 27 H 1.753185 0.000000 28 H 4.299894 3.802010 0.000000 29 H 4.411847 3.389988 1.748125 0.000000 30 H 4.903412 4.458294 1.750285 1.754533 0.000000 31 H 5.167444 3.657826 5.292801 3.692885 5.081799 32 H 3.959447 2.362025 3.688328 2.295732 3.856611 33 H 3.668918 2.282193 5.077779 3.860079 5.153140 34 H 6.093680 5.205797 7.034292 5.524381 6.278321 35 H 4.945973 4.484912 6.828445 5.618246 6.217611 36 H 6.083604 5.637431 7.103305 5.810116 6.083378 37 H 6.664508 5.568730 5.538474 3.900848 4.434218 38 H 6.458918 5.773221 5.227810 3.934520 3.747771 39 H 5.876219 4.891112 3.929491 2.432909 2.732372 40 H 8.641751 9.372830 8.640067 8.639204 7.312934 41 H 9.048997 9.470899 8.366386 8.177307 6.824237 42 H 9.021744 9.533171 9.132078 8.789267 7.662529 31 32 33 34 35 31 H 0.000000 32 H 1.746778 0.000000 33 H 1.746476 1.757764 0.000000 34 H 2.815349 4.092054 3.234922 0.000000 35 H 3.519249 4.228773 2.992380 1.748433 0.000000 36 H 4.113381 4.920164 4.192406 1.745157 1.750454 37 H 2.960511 3.639253 4.204468 3.091596 4.239054 38 H 4.182269 4.357222 4.917449 3.814550 4.425454 39 H 3.396539 3.157459 4.262963 4.274863 4.899948 40 H 9.954476 9.574693 9.641826 8.745851 8.058488 41 H 9.498922 9.238127 9.498566 8.337055 8.001944 42 H 9.518220 9.449818 9.380520 7.919453 7.415880 36 37 38 39 40 36 H 0.000000 37 H 3.505731 0.000000 38 H 3.374245 1.749503 0.000000 39 H 4.407669 1.747808 1.748509 0.000000 40 H 7.133979 8.357356 6.668980 7.843338 0.000000 41 H 6.806865 7.470906 5.746399 7.019480 1.768903 42 H 6.236555 7.714995 6.109992 7.562048 1.759821 41 42 41 H 0.000000 42 H 1.772974 0.000000 Interatomic angles: C1-C2-N3=121.4992 C2-N3-C4=119.1858 N3-C4-C5=121.5054 C2-C1-C6=121.4284 C1-C6-C7=122.2057 C6-C7-Si8=117.9583 C7-Si8-C9=116.6435 C7-Si8-C10=106.9666 C9-Si8-C10=103.8335 C7-Si8-C11=110.7459 C9-Si8-C11=105.5507 C10-Si8-C11=113.0895 C6-C7-Si12=114.1276 Si8-C7-Si12=110.8984 C7-Si12-C13=113.1316 C7-Si12-C14=109.5157 C13-Si12-C14=104.1719 C7-Si12-C15=110.8819 C13-Si12-C15=108.0634 C14-Si12-C15=110.8929 C2-N3-C16=120.7476 C4-N3-C16=120.0555 C2-C1-H17=117.758 C6-C1-H17=120.8037 C1-C2-H18=121.5912 N3-C2-H18=116.9094 N3-C4-H19=116.8218 C5-C4-H19=121.6727 C4-C5-H20=117.3759 C6-C7-H21=104.6502 Si8-C7-H21=102.7212 Si12-C7-H21=104.6363 Si8-C9-H22=105.9812 Si8-C9-H23=114.2885 H22-C9-H23=106.3794 Si8-C9-H24=113.9884 H22-C9-H24=106.1981 H23-C9-H24=109.3399 Si8-C10-H25=108.9817 Si8-C10-H26=110.2805 H25-C10-H26=106.8469 Si8-C10-H27=115.3543 H25-C10-H27=107.2718 H26-C10-H27=107.7418 Si8-C11-H28=109.1334 Si8-C11-H29=114.2932 H28-C11-H29=107.1711 Si8-C11-H30=111.1712 H28-C11-H30=107.0352 H29-C11-H30=107.7204 Si12-C13-H31=107.0218 Si12-C13-H32=115.3175 H31-C13-H32=107.0303 Si12-C13-H33=112.0303 H31-C13-H33=106.7661 H32-C13-H33=108.2221 Si12-C14-H34=108.6939 Si12-C14-H35=110.3802 H34-C14-H35=106.8144 Si12-C14-H36=116.481 H34-C14-H36=106.7774 H35-C14-H36=107.2368 Si12-C15-H37=108.7124 Si12-C15-H38=114.925 H37-C15-H38=107.1456 Si12-C15-H39=111.4702 H37-C15-H39=106.9534 H38-C15-H39=107.2671 N3-C16-H40=108.8261 N3-C16-H41=109.0566 H40-C16-H41=110.1466 N3-C16-H42=108.9148 H40-C16-H42=109.3868 H41-C16-H42=110.4768 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.722424 1.211677 -0.387549 2 6 0 -3.076388 1.195289 -0.211950 3 7 0 -3.741559 0.050071 0.003818 4 6 0 -3.060173 -1.107059 0.036284 5 6 0 -1.707266 -1.142662 -0.134258 6 6 0 -0.965780 0.031455 -0.349763 7 6 0 0.551291 0.026269 -0.569010 8 14 0 1.570957 1.591001 0.025316 9 6 0 0.706499 3.271455 -0.113652 10 6 0 3.052274 1.750472 -1.124762 11 6 0 2.057109 1.421689 1.836385 12 14 0 1.432399 -1.629993 -0.019663 13 6 0 3.310293 -1.531580 -0.103580 14 6 0 0.986293 -3.015328 -1.230387 15 6 0 0.949191 -2.095956 1.743689 16 6 0 -5.219341 0.055792 0.233415 17 1 0 -1.259211 2.148719 -0.573027 18 1 0 -3.655893 2.092986 -0.242367 19 1 0 -3.629077 -1.997554 0.199792 20 1 0 -1.236126 -2.094925 -0.106781 21 1 0 0.674405 0.057470 -1.659965 22 1 0 1.475463 4.020545 0.071592 23 1 0 -0.068549 3.437969 0.628939 24 1 0 0.308474 3.483528 -1.103595 25 1 0 3.674294 2.578208 -0.788329 26 1 0 2.722297 1.993435 -2.133921 27 1 0 3.686527 0.876772 -1.186829 28 1 0 2.580298 2.322600 2.151003 29 1 0 2.710357 0.582473 2.046203 30 1 0 1.178598 1.324710 2.471864 31 1 0 3.695763 -2.488275 0.247070 32 1 0 3.761797 -0.762918 0.511674 33 1 0 3.666626 -1.404415 -1.122083 34 1 0 1.596812 -3.887634 -1.002885 35 1 0 1.227068 -2.719672 -2.250351 36 1 0 -0.047200 -3.346768 -1.227082 37 1 0 1.362469 -3.077338 1.971416 38 1 0 -0.119437 -2.148527 1.926413 39 1 0 1.366079 -1.401218 2.466835 40 1 0 -5.630660 0.966384 -0.170979 41 1 0 -5.411448 -0.000001 1.294307 42 1 0 -5.655266 -0.790249 -0.273971 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5628966 0.3009045 0.2259846 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1418.7023206997 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65629313 A.U. after 11 cycles Convg = 0.3432D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000036524 -0.003443841 0.000066000 2 6 0.000035310 -0.000064840 0.000005384 3 7 -0.000122679 0.000081093 -0.000009648 4 6 0.000016275 0.000012448 0.000009381 5 6 0.000017565 0.000050674 0.000052112 6 6 0.000230871 0.003834891 -0.000025228 7 6 -0.001058941 0.001952938 -0.000041361 8 14 -0.000007721 0.000014668 -0.000018154 9 6 -0.000061742 0.000044126 -0.000097287 10 6 0.000013627 -0.000029170 0.000047603 11 6 -0.000021323 -0.000024705 0.000032053 12 14 0.000622953 -0.002373113 0.000000710 13 6 -0.000006836 -0.000034786 0.000008756 14 6 -0.000028615 -0.000002344 0.000002955 15 6 -0.000018738 -0.000011784 0.000027147 16 6 0.000085921 -0.000044667 0.000004315 17 1 0.000161377 -0.000047873 0.000097849 18 1 0.000012356 0.000008176 -0.000011824 19 1 0.000007751 0.000007538 0.000016438 20 1 0.000023487 0.000031156 -0.000005878 21 1 0.000123525 0.000006834 -0.000012086 22 1 0.000003147 0.000015538 0.000010721 23 1 -0.000012350 -0.000009287 -0.000046265 24 1 -0.000051007 -0.000009139 -0.000073592 25 1 0.000010823 0.000010237 0.000016234 26 1 0.000013863 -0.000012453 -0.000014199 27 1 0.000052405 0.000035204 -0.000035854 28 1 0.000014186 0.000006708 -0.000007070 29 1 0.000061366 -0.000033357 -0.000040875 30 1 -0.000001792 -0.000004439 0.000036177 31 1 -0.000021584 0.000014579 -0.000005615 32 1 -0.000048862 0.000039358 0.000016282 33 1 -0.000032693 -0.000009813 -0.000007106 34 1 -0.000002546 0.000002527 -0.000012901 35 1 0.000000123 0.000000770 0.000018939 36 1 -0.000011431 -0.000029529 -0.000002518 37 1 -0.000003682 -0.000007798 0.000008376 38 1 -0.000011366 0.000001172 0.000015082 39 1 -0.000022106 0.000014861 -0.000028616 40 1 -0.000005826 0.000039579 -0.000003593 41 1 -0.000013920 -0.000019777 -0.000000120 42 1 0.000022304 -0.000012356 0.000007277 ------------------------------------------------------------------- Cartesian Forces: Max 0.003834891 RMS 0.000547315 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000064( 1) 3 N 2 0.000063( 2) 1 0.000253( 42) 4 C 3 0.000021( 3) 2 0.000380( 43) 1 0.000461( 82) 0 5 C 4 -0.000045( 4) 3 0.000117( 44) 2 0.000176( 83) 0 6 C 1 -0.000116( 5) 2 0.000035( 45) 3 0.000660( 84) 0 7 C 6 0.000202( 6) 1 0.000677( 46) 2 0.000364( 85) 0 8 Si 7 0.000084( 7) 6 0.001619( 47) 1 0.000394( 86) 0 9 C 8 0.000019( 8) 7 0.000904( 48) 6 -0.000379( 87) 0 10 C 8 -0.000026( 9) 7 -0.000204( 49) 6 -0.000304( 88) 0 11 C 8 -0.000046( 10) 7 -0.000312( 50) 6 0.000096( 89) 0 12 Si 7 -0.000222( 11) 6 0.000645( 51) 1 0.008139( 90) 0 13 C 12 -0.000008( 12) 7 -0.000465( 52) 6 0.000191( 91) 0 14 C 12 -0.000005( 13) 7 -0.000171( 53) 6 0.000092( 92) 0 15 C 12 -0.000014( 14) 7 -0.000220( 54) 6 -0.000079( 93) 0 16 C 3 0.000006( 15) 2 0.000239( 55) 1 0.000054( 94) 0 17 H 1 -0.000187( 16) 2 -0.000024( 56) 3 -0.000091( 95) 0 18 H 2 -0.000017( 17) 1 -0.000007( 57) 6 -0.000014( 96) 0 19 H 4 0.000016( 18) 3 -0.000019( 58) 2 -0.000014( 97) 0 20 H 5 0.000023( 19) 4 -0.000009( 59) 3 -0.000056( 98) 0 21 H 7 -0.000020( 20) 6 0.000040( 60) 1 -0.000243( 99) 0 22 H 9 -0.000004( 21) 8 0.000005( 61) 7 -0.000037( 100) 0 23 H 9 -0.000041( 22) 8 0.000019( 62) 7 0.000046( 101) 0 24 H 9 0.000006( 23) 8 0.000027( 63) 7 -0.000167( 102) 0 25 H 10 -0.000012( 24) 8 -0.000036( 64) 7 0.000012( 103) 0 26 H 10 0.000004( 25) 8 0.000033( 65) 7 -0.000032( 104) 0 27 H 10 0.000061( 26) 8 -0.000044( 66) 7 -0.000062( 105) 0 28 H 11 -0.000005( 27) 8 0.000026( 67) 7 -0.000021( 106) 0 29 H 11 0.000067( 28) 8 -0.000094( 68) 7 -0.000004( 107) 0 30 H 11 0.000029( 29) 8 -0.000044( 69) 7 -0.000004( 108) 0 31 H 13 -0.000014( 30) 12 0.000025( 70) 7 -0.000037( 109) 0 32 H 13 0.000052( 31) 12 -0.000076( 71) 7 -0.000015( 110) 0 33 H 13 0.000019( 32) 12 0.000001( 72) 7 0.000056( 111) 0 34 H 14 0.000005( 33) 12 -0.000016( 73) 7 -0.000019( 112) 0 35 H 14 -0.000007( 34) 12 0.000011( 74) 7 -0.000032( 113) 0 36 H 14 -0.000001( 35) 12 0.000033( 75) 7 0.000050( 114) 0 37 H 15 -0.000007( 36) 12 -0.000005( 76) 7 -0.000018( 115) 0 38 H 15 0.000015( 37) 12 -0.000008( 77) 7 -0.000021( 116) 0 39 H 15 0.000032( 38) 12 -0.000038( 78) 7 -0.000022( 117) 0 40 H 16 -0.000009( 39) 3 0.000001( 79) 2 -0.000076( 118) 0 41 H 16 -0.000021( 40) 3 0.000014( 80) 2 0.000020( 119) 0 42 H 16 0.000026( 41) 3 -0.000004( 81) 2 0.000009( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.008138991 RMS 0.000779253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 39 out of a maximum of 130 on scan point 7 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 33 34 36 35 38 37 39 Trust test= 2.29D-01 RLast= 9.17D-02 DXMaxT set to 5.00D-02 Eigenvalues --- 0.00049 0.00116 0.00145 0.00265 0.00435 Eigenvalues --- 0.00739 0.00897 0.02175 0.03578 0.03964 Eigenvalues --- 0.04208 0.06917 0.07564 0.07654 0.07772 Eigenvalues --- 0.07855 0.07998 0.08083 0.08112 0.08271 Eigenvalues --- 0.08430 0.08647 0.08724 0.09209 0.09535 Eigenvalues --- 0.09716 0.10692 0.12964 0.13305 0.15750 Eigenvalues --- 0.16803 0.17563 0.17817 0.18321 0.18495 Eigenvalues --- 0.18674 0.19306 0.19603 0.19871 0.20117 Eigenvalues --- 0.20484 0.20591 0.21249 0.21778 0.22210 Eigenvalues --- 0.23053 0.24296 0.26061 0.26830 0.28277 Eigenvalues --- 0.29930 0.30113 0.30201 0.30618 0.31108 Eigenvalues --- 0.31430 0.31468 0.31729 0.32278 0.32450 Eigenvalues --- 0.32585 0.32834 0.33132 0.33577 0.33733 Eigenvalues --- 0.33785 0.34108 0.34235 0.34442 0.35103 Eigenvalues --- 0.35134 0.35652 0.36244 0.36404 0.37612 Eigenvalues --- 0.37679 0.38327 0.38333 0.38355 0.38404 Eigenvalues --- 0.38438 0.38497 0.38519 0.38540 0.38576 Eigenvalues --- 0.38617 0.38755 0.38959 0.39178 0.39289 Eigenvalues --- 0.39429 0.39515 0.39797 0.39980 0.40455 Eigenvalues --- 0.40721 0.41028 0.41185 0.41252 0.41318 Eigenvalues --- 0.41619 0.43877 0.44683 0.45831 0.47267 Eigenvalues --- 0.48439 0.49097 0.49750 0.51845 0.56232 Eigenvalues --- 0.57958 0.60156 0.61840 0.75958 0.83877 Eigenvalues --- 0.94090 2.11738 3.46842 24.160071000.00000 RFO step: Lambda=-2.09981890D-05. Quartic linear search produced a step of -0.20494. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.328 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.58023 0.00006 -0.00005 0.00016 0.00011 2.58035 r2 2.53571 0.00006 0.00007 -0.00020 -0.00013 2.53558 r3 2.53835 0.00002 -0.00007 0.00017 0.00010 2.53845 r4 2.57773 -0.00004 0.00005 -0.00015 -0.00011 2.57763 r5 2.65024 -0.00012 0.00004 -0.00023 -0.00019 2.65006 r6 2.89665 0.00020 0.00001 0.00008 0.00009 2.89673 r7 3.70373 0.00008 0.00001 -0.00003 -0.00002 3.70371 r8 3.58078 0.00002 -0.00003 -0.00023 -0.00027 3.58051 r9 3.55671 -0.00003 0.00006 0.00004 0.00009 3.55680 r10 3.55800 -0.00005 -0.00001 0.00001 0.00000 3.55800 r11 3.69408 -0.00022 0.00005 -0.00001 0.00003 3.69411 r12 3.55711 -0.00001 0.00000 -0.00008 -0.00008 3.55703 r13 3.57754 -0.00001 0.00003 -0.00029 -0.00026 3.57728 r14 3.56554 -0.00001 -0.00005 0.00012 0.00006 3.56560 r15 2.82613 0.00001 -0.00001 0.00002 0.00001 2.82614 r16 2.00615 -0.00019 -0.00003 -0.00011 -0.00014 2.00602 r17 2.01998 -0.00002 0.00002 -0.00004 -0.00002 2.01996 r18 2.02065 0.00002 -0.00002 0.00004 0.00002 2.02068 r19 2.00839 0.00002 0.00000 0.00001 0.00001 2.00840 r20 2.07553 -0.00002 0.00003 0.00001 0.00005 2.07557 r21 2.05864 0.00000 0.00000 0.00000 0.00000 2.05864 r22 2.05265 -0.00004 -0.00003 -0.00001 -0.00004 2.05262 r23 2.05571 0.00001 0.00001 0.00001 0.00002 2.05573 r24 2.05732 -0.00001 0.00000 -0.00002 -0.00003 2.05729 r25 2.05826 0.00000 -0.00001 -0.00003 -0.00004 2.05821 r26 2.04360 0.00006 0.00002 0.00007 0.00009 2.04368 r27 2.05655 0.00000 0.00000 -0.00002 -0.00002 2.05653 r28 2.04845 0.00007 0.00002 0.00006 0.00008 2.04853 r29 2.05713 0.00003 0.00001 0.00002 0.00002 2.05715 r30 2.05868 -0.00001 -0.00001 0.00000 -0.00001 2.05867 r31 2.04687 0.00005 0.00001 0.00008 0.00009 2.04696 r32 2.05320 0.00002 -0.00001 -0.00008 -0.00009 2.05311 r33 2.05747 0.00001 -0.00001 0.00004 0.00004 2.05750 r34 2.05773 -0.00001 -0.00001 0.00003 0.00002 2.05775 r35 2.05100 0.00000 0.00002 -0.00009 -0.00007 2.05093 r36 2.05778 -0.00001 0.00000 0.00001 0.00001 2.05779 r37 2.05113 0.00001 0.00002 -0.00009 -0.00006 2.05107 r38 2.05224 0.00003 -0.00001 0.00004 0.00004 2.05228 r39 2.03696 -0.00001 0.00002 -0.00006 -0.00004 2.03692 r40 2.04013 -0.00002 0.00001 -0.00002 -0.00001 2.04012 r41 2.03815 0.00003 -0.00002 0.00007 0.00005 2.03820 a1 2.12056 0.00025 0.00000 0.00001 0.00001 2.12057 a2 2.08018 0.00038 0.00000 0.00000 0.00001 2.08019 a3 2.12067 0.00012 -0.00001 -0.00002 -0.00003 2.12064 a4 2.11932 0.00004 -0.00001 0.00005 0.00004 2.11936 a5 2.13289 0.00068 0.00010 0.00024 0.00034 2.13323 a6 2.05876 0.00162 0.00039 0.00064 0.00103 2.05979 a7 2.03581 0.00090 0.00022 0.00071 0.00092 2.03674 a8 1.86692 -0.00020 -0.00007 0.00010 0.00002 1.86694 a9 1.93288 -0.00031 0.00000 -0.00062 -0.00062 1.93226 a10 1.99190 0.00064 0.00005 0.00009 0.00014 1.99204 a11 1.97452 -0.00047 -0.00028 0.00060 0.00031 1.97483 a12 1.91141 -0.00017 0.00027 -0.00051 -0.00025 1.91116 a13 1.93525 -0.00022 -0.00010 0.00021 0.00011 1.93536 a14 2.10744 0.00024 -0.00028 0.00068 0.00041 2.10785 a15 2.05527 -0.00002 0.00004 0.00000 0.00004 2.05531 a16 2.12217 -0.00001 0.00005 -0.00009 -0.00004 2.12213 a17 2.03892 -0.00002 0.00004 -0.00009 -0.00005 2.03887 a18 2.04860 -0.00001 0.00001 0.00000 0.00001 2.04860 a19 1.82649 0.00004 -0.00019 -0.00011 -0.00029 1.82620 a20 1.84972 0.00001 -0.00008 0.00000 -0.00009 1.84963 a21 1.99471 0.00002 0.00024 0.00001 0.00026 1.99497 a22 1.98947 0.00003 -0.00012 0.00000 -0.00012 1.98935 a23 1.90209 -0.00004 -0.00007 -0.00018 -0.00025 1.90184 a24 1.92476 0.00003 0.00015 0.00066 0.00081 1.92557 a25 2.01331 -0.00004 -0.00006 -0.00048 -0.00054 2.01277 a26 1.90474 0.00003 0.00005 0.00021 0.00026 1.90500 a27 1.99479 -0.00009 -0.00008 -0.00041 -0.00049 1.99430 a28 1.94030 -0.00004 0.00001 0.00016 0.00017 1.94048 a29 1.86788 0.00003 0.00003 0.00005 0.00008 1.86796 a30 2.01267 -0.00008 -0.00006 -0.00052 -0.00058 2.01209 a31 1.95530 0.00000 0.00001 0.00044 0.00045 1.95575 a32 1.89707 -0.00002 -0.00021 0.00032 0.00011 1.89718 a33 1.92650 0.00001 0.00046 -0.00124 -0.00077 1.92573 a34 2.03298 0.00003 -0.00026 0.00091 0.00065 2.03363 a35 1.89739 -0.00001 -0.00006 0.00000 -0.00006 1.89732 a36 2.00582 -0.00001 -0.00020 0.00104 0.00085 2.00667 a37 1.94552 -0.00004 0.00024 -0.00100 -0.00076 1.94476 a38 1.89937 0.00000 0.00001 -0.00006 -0.00006 1.89932 a39 1.90340 0.00001 0.00002 0.00002 0.00003 1.90343 a40 1.90092 0.00000 -0.00002 0.00005 0.00002 1.90094 d1 -0.00998 0.00046 -0.00002 -0.00023 -0.00025 -0.01023 d2 0.00936 0.00018 0.00001 -0.00003 -0.00002 0.00934 d3 -0.00039 0.00066 0.00002 0.00041 0.00043 0.00004 d4 3.12245 0.00036 -0.00019 0.00023 0.00004 3.12249 d6 5.68920 -0.00038 -0.00016 -0.00226 -0.00242 5.68678 d7 3.67086 -0.00030 -0.00009 -0.00285 -0.00294 3.66792 d8 1.51290 0.00010 0.00013 -0.00225 -0.00212 1.51078 d10 3.26396 0.00019 -0.00009 0.00229 0.00219 3.26616 d11 1.24438 0.00009 -0.00033 0.00229 0.00196 1.24635 d12 5.38613 -0.00008 -0.00014 0.00163 0.00149 5.38762 d13 3.11043 0.00005 -0.00036 0.00035 -0.00001 3.11042 d14 3.12131 -0.00009 -0.00001 -0.00030 -0.00031 3.12100 d15 3.14396 -0.00001 -0.00005 0.00017 0.00012 3.14408 d16 3.15331 -0.00001 0.00007 0.00000 0.00007 3.15338 d17 3.15286 -0.00006 0.00014 0.00006 0.00020 3.15306 d18 4.86567 -0.00024 -0.00018 -0.00061 -0.00079 4.86487 d19 3.32848 -0.00004 -0.00079 -0.00326 -0.00405 3.32443 d20 1.28973 0.00005 -0.00081 -0.00331 -0.00413 1.28561 d21 5.36050 -0.00017 -0.00092 -0.00329 -0.00421 5.35630 d22 3.19779 0.00001 -0.00085 -0.00522 -0.00606 3.19172 d23 1.15592 -0.00003 -0.00091 -0.00552 -0.00643 1.14949 d24 5.30428 -0.00006 -0.00098 -0.00572 -0.00671 5.29757 d25 3.18720 -0.00002 -0.00178 -0.00035 -0.00213 3.18507 d26 1.09344 0.00000 -0.00178 -0.00016 -0.00194 1.09150 d27 5.24378 0.00000 -0.00175 0.00000 -0.00174 5.24204 d28 3.11433 -0.00004 -0.00047 0.00014 -0.00033 3.11401 d29 1.03869 -0.00001 -0.00044 0.00055 0.00010 1.03880 d30 5.15113 0.00006 -0.00039 0.00058 0.00019 5.15133 d31 2.99476 -0.00002 -0.00508 0.01668 0.01160 3.00636 d32 0.95555 -0.00003 -0.00524 0.01729 0.01205 0.96760 d33 5.09960 0.00005 -0.00563 0.01819 0.01256 5.11216 d34 3.02646 -0.00002 0.00423 -0.01470 -0.01047 3.01598 d35 0.93133 -0.00002 0.00454 -0.01561 -0.01107 0.92026 d36 5.07981 -0.00002 0.00439 -0.01540 -0.01101 5.06880 d37 0.37428 -0.00008 0.00814 -0.01606 -0.00792 0.36636 d38 4.55988 0.00002 0.00795 -0.01553 -0.00758 4.55230 d39 2.45436 0.00001 0.00808 -0.01588 -0.00780 2.44655 d5 6.84410 0.00039 -0.00032 0.00027 -0.00005 6.84405 d9 2.87979 0.00814 0.00000 0.00000 0.00000 2.87979 Item Value Threshold Converged? Maximum Force 0.001619 0.002500 YES RMS Force 0.000236 0.001667 YES Maximum Displacement 0.012565 0.010000 NO RMS Displacement 0.003157 0.006667 YES Predicted change in Energy=-6.664667D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.365461( 1) 3 3 N 2 1.341772( 2) 1 121.500( 42) 4 4 C 3 1.343292( 3) 2 119.186( 43) 1 -0.586( 82) 0 5 5 C 4 1.364021( 4) 3 121.503( 44) 2 0.535( 83) 0 6 6 C 1 1.402350( 5) 2 121.431( 45) 3 0.002( 84) 0 7 7 C 6 1.532886( 6) 1 122.225( 46) 2 178.906( 85) 0 8 8 Si 7 1.959920( 7) 6 118.017( 47) 1 392.135( 86) 0 9 9 C 8 1.894727( 8) 7 116.696( 48) 6 325.829( 87) 0 10 10 C 8 1.882179( 9) 7 106.968( 49) 6 210.156( 88) 0 11 11 C 8 1.882813( 10) 7 110.710( 50) 6 86.561( 89) 0 12 12 Si 7 1.954841( 11) 6 114.135( 51) 1 165.000( 90) 0 13 13 C 12 1.882299( 12) 7 113.150( 52) 6 187.137( 91) 0 14 14 C 12 1.893013( 13) 7 109.502( 53) 6 71.410( 92) 0 15 15 C 12 1.886836( 14) 7 110.888( 54) 6 308.688( 93) 0 16 16 C 3 1.495529( 15) 2 120.771( 55) 1 178.214( 94) 0 17 17 H 1 1.061538( 16) 2 117.761( 56) 3 178.820( 95) 0 18 18 H 2 1.068917( 17) 1 121.589( 57) 6 180.142( 96) 0 19 19 H 4 1.069296( 18) 3 116.819( 58) 2 180.676( 97) 0 20 20 H 5 1.062800( 19) 4 117.376( 59) 3 180.657( 98) 0 21 21 H 7 1.098347( 20) 6 104.633( 60) 1 278.737( 99) 0 22 22 H 9 1.089385( 21) 8 105.976( 61) 7 190.476(100) 0 23 23 H 9 1.086197( 22) 8 114.303( 62) 7 73.660(101) 0 24 24 H 9 1.087848( 23) 8 113.982( 63) 7 306.893(102) 0 25 25 H 10 1.088673( 24) 8 108.967( 64) 7 182.872(103) 0 26 26 H 10 1.089160( 25) 8 110.327( 65) 7 65.861(104) 0 27 27 H 10 1.081470( 26) 8 115.323( 66) 7 303.528(105) 0 28 28 H 11 1.088269( 27) 8 109.149( 67) 7 182.491(106) 0 29 29 H 11 1.084035( 28) 8 114.265( 68) 7 62.539(107) 0 30 30 H 11 1.088597( 29) 8 111.181( 69) 7 300.346(108) 0 31 31 H 13 1.089401( 30) 12 107.026( 70) 7 178.419(109) 0 32 32 H 13 1.083205( 31) 12 115.284( 71) 7 59.519(110) 0 33 33 H 13 1.086458( 32) 12 112.056( 72) 7 295.149(111) 0 34 34 H 14 1.088785( 33) 12 108.700( 73) 7 172.252(112) 0 35 35 H 14 1.088914( 34) 12 110.336( 74) 7 55.439(113) 0 36 36 H 14 1.085304( 35) 12 116.518( 75) 7 292.905(114) 0 37 37 H 15 1.088935( 36) 12 108.709( 76) 7 172.803(115) 0 38 38 H 15 1.085377( 37) 12 114.973( 77) 7 52.727(116) 0 39 39 H 15 1.086019( 38) 12 111.427( 78) 7 290.421(117) 0 40 40 H 16 1.077892( 39) 3 108.823( 79) 2 20.991(118) 0 41 41 H 16 1.079583( 40) 3 109.058( 80) 2 260.828(119) 0 42 42 H 16 1.078567( 41) 3 108.916( 81) 2 140.177(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.365461 3 7 0 1.144053 0.000000 2.066528 4 6 0 2.315302 -0.012002 1.408908 5 6 0 2.367461 -0.013314 0.045885 6 6 0 1.196587 -0.000047 -0.731277 7 6 0 1.217966 -0.024812 -2.263813 8 14 0 -0.243257 0.865621 -3.219452 9 6 0 -1.953285 0.806460 -2.405638 10 6 0 -0.484059 -0.060173 -4.840413 11 6 0 0.136940 2.693460 -3.463256 12 14 0 2.947446 0.441391 -3.046729 13 6 0 2.889903 0.611061 -4.920482 14 6 0 4.177232 -0.965988 -2.746048 15 6 0 3.593329 2.064347 -2.333289 16 6 0 1.125357 0.040047 3.561404 17 1 0 -0.939158 -0.019341 -0.494440 18 1 0 -0.910530 -0.002226 1.925384 19 1 0 3.203082 -0.022801 2.004831 20 1 0 3.329016 -0.033941 -0.406366 21 1 0 1.070857 -1.081129 -2.526337 22 1 0 -2.654271 1.174925 -3.153710 23 1 0 -2.059428 1.454912 -1.540729 24 1 0 -2.285274 -0.196619 -2.146742 25 1 0 -1.256669 0.439797 -5.422060 26 1 0 -0.838169 -1.072237 -4.649096 27 1 0 0.394256 -0.131316 -5.467374 28 1 0 -0.707839 3.171210 -3.955633 29 1 0 1.013555 2.889051 -4.070234 30 1 0 0.276076 3.197064 -2.508234 31 1 0 3.889358 0.897658 -5.245668 32 1 0 2.206431 1.362760 -5.296179 33 1 0 2.659643 -0.331848 -5.408635 34 1 0 5.089679 -0.757025 -3.302130 35 1 0 3.780890 -1.903821 -3.132203 36 1 0 4.470864 -1.141123 -1.716003 37 1 0 4.608322 2.224865 -2.693572 38 1 0 3.628042 2.106770 -1.249296 39 1 0 3.000407 2.909600 -2.670081 40 1 0 0.162719 -0.300752 3.906420 41 1 0 1.299975 1.053764 3.889102 42 1 0 1.893814 -0.616194 3.938402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365461 0.000000 3 N 2.362074 1.341772 0.000000 4 C 2.710312 2.315741 1.343292 0.000000 5 C 2.367943 2.710412 2.362182 1.364021 0.000000 6 C 1.402350 2.414151 2.798297 2.414965 1.405384 7 C 2.570779 3.828275 4.331043 3.833170 2.579957 8 Si 3.342655 4.672247 5.533128 5.360798 4.272095 9 C 3.201999 4.322834 5.499468 5.782861 5.034962 10 C 4.864929 6.225014 7.096492 6.847829 5.657674 11 C 4.389490 5.530822 6.232778 5.983542 4.961444 12 Si 4.262020 5.324442 5.439894 4.523038 3.179213 13 C 5.738996 6.945359 7.227703 6.385887 5.032652 14 C 5.091481 5.940278 5.770112 4.651939 3.460888 15 C 4.755816 5.554664 5.442322 4.466388 3.388200 16 C 3.735188 2.467832 1.495529 2.460064 3.728880 17 H 1.061538 2.083656 3.301317 3.770186 3.350481 18 H 2.129829 1.068917 2.059426 3.266930 3.778606 19 H 3.778836 3.266351 2.060080 1.069296 2.129747 20 H 3.353898 3.771322 3.300064 2.079259 1.062800 21 H 2.949229 4.178716 4.718962 4.263547 3.072090 22 H 4.286198 5.371081 6.561905 6.850033 6.071830 23 H 2.954972 3.847590 5.038984 5.476355 4.926498 24 H 3.141598 4.194843 5.436045 5.817391 5.146763 25 H 5.583133 6.916869 7.876283 7.721737 6.575565 26 H 4.844204 6.166613 7.083678 6.911432 5.782753 27 H 5.483143 6.845459 7.572259 7.140582 5.856918 28 H 5.119047 6.234713 7.053545 6.931848 5.967479 29 H 5.093203 6.238645 6.784062 6.334955 5.215287 30 H 4.072920 5.030204 5.648278 5.458988 4.604774 31 H 6.591656 7.722688 7.861978 6.898443 5.580911 32 H 5.897030 7.148629 7.562751 6.845437 5.518800 33 H 6.036319 7.285066 7.634474 6.833722 5.471620 34 H 6.114081 6.947253 6.705486 5.517799 4.378673 35 H 5.265962 6.176459 6.132230 5.133091 3.958793 36 H 4.922952 5.548532 5.165015 3.960610 2.966565 37 H 5.782904 6.531646 6.293626 5.204984 4.187544 38 H 4.377432 4.943493 4.647943 3.643972 2.785913 39 H 4.959592 5.809803 5.860656 5.063920 4.039866 40 H 3.921357 2.563865 2.106815 3.309767 4.455024 41 H 4.233848 3.028055 2.111044 2.884113 4.128983 42 H 4.413302 3.253652 2.108495 2.634585 3.967303 6 7 8 9 10 6 C 0.000000 7 C 1.532886 0.000000 8 Si 3.002257 1.959920 0.000000 9 C 3.657271 3.281457 1.894727 0.000000 10 C 4.439953 3.088204 1.882179 2.972844 0.000000 11 C 3.980144 3.161691 1.882813 3.008050 3.140812 12 Si 2.936272 1.954841 3.223412 4.955949 3.904369 13 C 4.559629 3.202748 3.574213 5.460686 3.441016 14 C 3.725130 3.142550 4.808287 6.390672 5.189845 15 C 3.545778 3.164138 4.116020 5.687921 5.236827 16 C 4.293458 5.826314 6.966683 6.758033 8.555161 17 H 2.148923 2.789963 2.948411 2.315832 4.369927 18 H 3.390839 4.698976 5.260014 4.527589 6.779472 19 H 3.393056 4.707655 6.321367 6.835791 7.775202 20 H 2.157306 2.811890 4.635061 5.710172 5.848162 21 H 2.099235 1.098347 2.448906 3.566931 2.969017 22 H 4.698708 4.150362 2.431663 1.089385 3.013346 23 H 3.657014 3.667935 2.542411 1.086197 3.957927 24 H 3.763713 3.509404 2.539468 1.087848 3.243279 25 H 5.311815 4.039084 2.461669 3.117453 1.088673 26 H 4.543031 3.318789 2.480544 3.131467 1.089160 27 H 4.805370 3.309477 2.540366 3.970465 1.081470 28 H 4.907156 4.097015 2.464455 3.089605 3.357790 29 H 4.419166 3.434464 2.529363 3.988760 3.396167 30 H 3.771795 3.365618 2.492221 3.270408 4.077556 31 H 5.332600 4.108375 4.602726 6.496966 4.495381 32 H 4.869842 3.478169 3.249756 5.095874 3.077531 33 H 4.912057 3.473126 3.827960 5.620750 3.206173 34 H 4.726359 4.074850 5.574945 7.269905 5.823956 35 H 4.008420 3.294443 4.885814 6.383908 4.950435 36 H 3.604530 3.482470 5.339505 6.748212 5.956648 37 H 4.521147 4.091486 5.065758 6.719335 5.980190 38 H 3.258680 3.373626 4.517622 5.846293 5.873767 39 H 3.934308 3.457301 3.873115 5.388153 5.066696 40 H 4.761043 6.265897 7.232101 6.748738 8.774012 41 H 4.740158 6.247273 7.276571 7.090036 8.979313 42 H 4.761477 6.266895 7.615623 7.554533 9.112136 11 12 13 14 15 11 C 0.000000 12 Si 3.625501 0.000000 13 C 3.746826 1.882299 0.000000 14 C 5.498173 1.893013 2.978667 0.000000 15 C 3.690425 1.886836 3.049658 3.113558 0.000000 16 C 7.573864 6.866476 8.682284 7.078842 6.703438 17 H 4.163069 4.672488 5.886337 5.669509 5.316631 18 H 6.115665 6.308936 7.853998 6.973982 6.533894 19 H 6.832224 5.079279 6.961309 4.940590 4.829882 20 H 5.193520 2.709806 4.581057 2.657498 2.861067 21 H 3.999694 2.471935 3.450271 3.116263 4.036602 22 H 3.192589 5.650553 5.846135 7.170714 6.363700 23 H 3.170827 5.325791 6.052330 6.797755 5.740491 24 H 3.994107 5.347746 5.926925 6.535678 6.301171 25 H 3.295156 4.828745 4.180308 6.218082 5.975128 26 H 4.066636 4.380586 4.099472 5.365363 5.902483 27 H 3.473048 3.564589 2.660540 4.734258 4.987735 28 H 1.088269 4.651787 4.519850 6.514861 4.728339 29 H 1.084035 3.283068 3.071293 5.159811 3.217507 30 H 1.088597 3.875555 4.397550 5.710217 3.509675 31 H 4.525764 2.435305 1.089401 3.131157 3.151309 32 H 3.068088 2.541269 1.083205 3.976215 3.345808 33 H 4.393293 2.501865 1.086458 3.129629 4.008900 34 H 6.038331 2.467913 3.054461 1.088785 3.337343 35 H 5.875625 2.490373 3.211920 1.088914 4.052136 36 H 6.044818 2.568265 3.979732 1.085304 3.380259 37 H 4.561278 2.462521 3.242908 3.220270 1.088935 38 H 4.175359 2.543120 4.032319 3.461751 1.085377 39 H 2.979143 2.497344 3.218664 4.051034 1.086019 40 H 7.954753 7.526736 9.283487 7.798345 7.503116 41 H 7.622232 7.155061 8.962847 7.508876 6.708122 42 H 8.296081 7.142875 8.998787 7.072356 7.029065 16 17 18 19 20 16 C 0.000000 17 H 4.551441 0.000000 18 H 2.612122 2.420053 0.000000 19 H 2.596885 4.837822 4.114431 0.000000 20 H 4.539250 4.269108 4.838575 2.414509 0.000000 21 H 6.190363 3.048961 4.990766 5.118391 3.269581 22 H 7.788857 3.382248 5.497592 7.896435 6.693951 23 H 6.178710 2.126769 3.931559 6.515263 5.704278 24 H 6.653671 2.138588 4.302316 6.883882 5.880104 25 H 9.302498 4.959139 7.368862 8.675372 6.812497 26 H 8.514982 4.287185 6.661377 7.855430 6.036907 27 H 9.059950 5.149816 7.508128 7.983428 5.851162 28 H 8.346893 4.713065 6.685666 7.811795 6.258313 29 H 8.146853 5.005810 6.928854 7.083737 5.227731 30 H 6.894094 3.984648 5.594681 6.269183 4.917081 31 H 9.270367 6.835907 8.675984 7.340841 4.959909 32 H 9.020812 5.904374 7.983082 7.497855 5.207805 33 H 9.107905 6.099044 8.163492 7.439779 5.055640 34 H 7.966133 6.691351 7.993693 5.679980 3.465290 35 H 7.458877 5.726073 7.155744 5.501020 3.336290 36 H 6.359135 5.658529 6.596680 4.086872 2.060296 37 H 7.485265 6.375514 7.533419 5.394598 3.459788 38 H 5.803241 5.094062 5.926642 3.912161 2.320041 39 H 7.112071 5.369571 6.700183 5.522215 3.727844 40 H 1.077892 4.545425 2.272770 3.596819 5.356935 41 H 1.079583 5.037927 3.139687 2.886397 4.873516 42 H 1.078567 5.294530 3.506215 2.409355 4.612573 21 22 23 24 25 21 H 0.000000 22 H 4.399996 0.000000 23 H 4.147483 1.741821 0.000000 24 H 3.491428 1.741057 1.773644 0.000000 25 H 4.014450 2.763895 4.091407 3.491527 0.000000 26 H 2.854920 3.253328 4.188066 3.020363 1.748960 27 H 3.163800 4.043862 4.894407 4.267404 1.747505 28 H 4.825872 2.901178 3.256414 4.135537 3.148371 29 H 4.260192 4.151047 4.230648 4.909527 3.602804 30 H 4.351430 3.618373 3.070137 4.267116 4.294440 31 H 4.387973 6.875482 7.030303 6.994774 5.169366 32 H 3.864472 5.315250 5.684140 5.703160 3.586191 33 H 3.375397 5.965965 6.357895 5.925406 3.991630 34 H 4.105828 7.982683 7.687973 7.485914 6.797250 35 H 2.896234 7.133754 6.922658 6.378403 6.009408 36 H 3.495753 7.628803 7.029568 6.835425 7.002771 37 H 4.844711 7.352507 6.810343 7.326956 6.710383 38 H 4.281673 6.630429 5.732117 6.409237 6.637104 39 H 4.435059 5.934508 5.384561 6.153123 5.638796 40 H 6.543245 7.743287 6.139358 6.530259 9.464862 41 H 6.765214 8.077868 6.397622 7.130840 9.675284 42 H 6.533473 8.613434 7.066716 7.393903 9.932719 26 27 28 29 30 26 H 0.000000 27 H 1.753220 0.000000 28 H 4.301711 3.795609 0.000000 29 H 4.410869 3.384989 1.748126 0.000000 30 H 4.904260 4.455176 1.750349 1.754592 0.000000 31 H 5.156152 3.650162 5.288425 3.690194 5.082973 32 H 3.951900 2.354899 3.682461 2.292479 3.855331 33 H 3.655101 2.275004 5.071741 3.856827 5.152372 34 H 6.087122 5.208338 7.033442 5.522557 6.279798 35 H 4.932363 4.479295 6.825149 5.613347 6.220296 36 H 6.065774 5.631272 7.101487 5.808416 6.086357 37 H 6.660272 5.568117 5.545262 3.906238 4.443858 38 H 6.450718 5.767025 5.220838 3.924945 3.742905 39 H 5.874198 4.885084 3.933468 2.430727 2.744232 40 H 8.648342 9.378183 8.638534 8.632831 7.307212 41 H 9.054963 9.474617 8.369872 8.173209 6.824076 42 H 9.023127 9.536896 9.133937 8.786344 7.662710 31 32 33 34 35 31 H 0.000000 32 H 1.746744 0.000000 33 H 1.746553 1.757767 0.000000 34 H 2.820653 4.096686 3.243950 0.000000 35 H 3.510952 4.222826 2.985035 1.748412 0.000000 36 H 4.117440 4.920848 4.191775 1.745355 1.750256 37 H 2.965060 3.644979 4.207814 3.081188 4.233567 38 H 4.183446 4.353365 4.917799 3.814686 4.433231 39 H 3.387003 3.149525 4.257087 4.267164 4.898136 40 H 9.954131 9.572453 9.643953 8.743358 8.074850 41 H 9.495962 9.235070 9.498238 8.327943 8.012551 42 H 9.519510 9.449416 9.382667 7.915724 7.430511 36 37 38 39 40 36 H 0.000000 37 H 3.507764 0.000000 38 H 3.387768 1.749522 0.000000 39 H 4.413713 1.747800 1.748454 0.000000 40 H 7.132880 8.348773 6.662285 7.849153 0.000000 41 H 6.803622 7.459774 5.738628 7.025559 1.768719 42 H 6.236107 7.708647 6.110179 7.571513 1.759892 41 42 41 H 0.000000 42 H 1.773087 0.000000 Interatomic angles: C1-C2-N3=121.4997 C2-N3-C4=119.1862 N3-C4-C5=121.5035 C2-C1-C6=121.4306 C1-C6-C7=122.2251 C6-C7-Si8=118.0175 C7-Si8-C9=116.6964 C7-Si8-C10=106.9679 C9-Si8-C10=103.8322 C7-Si8-C11=110.7104 C9-Si8-C11=105.5558 C10-Si8-C11=113.0683 C6-C7-Si12=114.1355 Si8-C7-Si12=110.853 C7-Si12-C13=113.1496 C7-Si12-C14=109.5015 C13-Si12-C14=104.1813 C7-Si12-C15=110.8882 C13-Si12-C15=108.0188 C14-Si12-C15=110.9189 C2-N3-C16=120.7709 C4-N3-C16=120.032 C2-C1-H17=117.7605 C6-C1-H17=120.7982 C1-C2-H18=121.589 N3-C2-H18=116.9112 N3-C4-H19=116.8188 C5-C4-H19=121.6775 C4-C5-H20=117.3763 C6-C7-H21=104.6333 Si8-C7-H21=102.7406 Si12-C7-H21=104.6036 Si8-C9-H22=105.9763 Si8-C9-H23=114.3032 H22-C9-H23=106.3791 Si8-C9-H24=113.9815 H22-C9-H24=106.1962 H23-C9-H24=109.3384 Si8-C10-H25=108.9672 Si8-C10-H26=110.3268 H25-C10-H26=106.8492 Si8-C10-H27=115.3233 H25-C10-H27=107.2681 H26-C10-H27=107.7433 Si8-C11-H28=109.1485 Si8-C11-H29=114.265 H28-C11-H29=107.1689 Si8-C11-H30=111.1812 H28-C11-H30=107.0407 H29-C11-H30=107.7217 Si12-C13-H31=107.0264 Si12-C13-H32=115.284 H31-C13-H32=107.0245 Si12-C13-H33=112.0562 H31-C13-H33=106.7765 H32-C13-H33=108.2223 Si12-C14-H34=108.7003 Si12-C14-H35=110.336 H34-C14-H35=106.8104 Si12-C14-H36=116.5183 H34-C14-H36=106.7962 H35-C14-H36=107.2213 Si12-C15-H37=108.7087 Si12-C15-H38=114.9735 H37-C15-H38=107.1494 Si12-C15-H39=111.4266 H37-C15-H39=106.951 H38-C15-H39=107.2631 N3-C16-H40=108.8228 N3-C16-H41=109.0584 H40-C16-H41=110.1314 N3-C16-H42=108.9161 H40-C16-H42=109.393 H41-C16-H42=110.4859 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.723107 1.212849 -0.387476 2 6 0 -3.077148 1.196649 -0.211992 3 7 0 -3.742446 0.051611 0.003914 4 6 0 -3.061228 -1.105680 0.036368 5 6 0 -1.708407 -1.141481 -0.134360 6 6 0 -0.966674 0.032602 -0.349918 7 6 0 0.550474 0.026759 -0.568932 8 14 0 1.572464 1.590045 0.025172 9 6 0 0.713281 3.272809 -0.116595 10 6 0 3.056565 1.744471 -1.122083 11 6 0 2.055185 1.420638 1.837151 12 14 0 1.430971 -1.629946 -0.019878 13 6 0 3.308993 -1.531469 -0.099788 14 6 0 0.987076 -3.013616 -1.233102 15 6 0 0.945503 -2.097724 1.742408 16 6 0 -5.220247 0.056953 0.233443 17 1 0 -1.259796 2.149681 -0.573357 18 1 0 -3.656469 2.094451 -0.242355 19 1 0 -3.630326 -1.996055 0.199937 20 1 0 -1.237411 -2.093827 -0.107072 21 1 0 0.673451 0.057302 -1.659945 22 1 0 1.483343 4.019596 0.073337 23 1 0 -0.065213 3.440900 0.621996 24 1 0 0.321095 3.486847 -1.108457 25 1 0 3.676342 2.575229 -0.789029 26 1 0 2.729679 1.980279 -2.133918 27 1 0 3.692249 0.871226 -1.176191 28 1 0 2.581743 2.319546 2.151841 29 1 0 2.704720 0.578827 2.048315 30 1 0 1.175436 1.327670 2.471535 31 1 0 3.693807 -2.488446 0.250795 32 1 0 3.758688 -0.763424 0.517638 33 1 0 3.667872 -1.402881 -1.117168 34 1 0 1.588768 -3.890129 -0.998277 35 1 0 1.241110 -2.720650 -2.250634 36 1 0 -0.048814 -3.337273 -1.241046 37 1 0 1.349591 -3.083895 1.965926 38 1 0 -0.123154 -2.140306 1.927347 39 1 0 1.370809 -1.409595 2.466998 40 1 0 -5.630613 0.971020 -0.163963 41 1 0 -5.412519 -0.006486 1.293871 42 1 0 -5.656946 -0.784819 -0.280388 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5631367 0.3007798 0.2259495 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1418.6893040290 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -1133.65629750 A.U. after 9 cycles Convg = 0.6481D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000048561 -0.003511716 0.000034276 2 6 0.000019417 -0.000015375 0.000005261 3 7 -0.000099296 0.000091454 -0.000004647 4 6 0.000018524 -0.000006010 -0.000003761 5 6 0.000003622 0.000016459 0.000032735 6 6 0.000324166 0.003946301 -0.000054619 7 6 -0.001067321 0.001845007 -0.000075511 8 14 -0.000033145 0.000037970 -0.000018099 9 6 -0.000015919 -0.000016870 0.000029943 10 6 0.000081482 -0.000030009 0.000011780 11 6 0.000027151 -0.000020261 0.000003234 12 14 0.000609193 -0.002356713 0.000054660 13 6 0.000024052 0.000021098 -0.000015783 14 6 -0.000016729 -0.000013953 -0.000024238 15 6 0.000005932 0.000001692 0.000017366 16 6 0.000058150 -0.000051290 0.000003198 17 1 -0.000005757 -0.000004817 -0.000022812 18 1 0.000006491 -0.000001489 -0.000013283 19 1 0.000005483 0.000011804 0.000011441 20 1 0.000039476 0.000038686 -0.000009587 21 1 0.000091549 0.000014371 -0.000029798 22 1 0.000007152 0.000014589 0.000014248 23 1 -0.000037205 0.000010830 -0.000048006 24 1 0.000010853 -0.000023721 0.000005413 25 1 -0.000000077 0.000014966 0.000019347 26 1 -0.000003127 -0.000013673 0.000011030 27 1 -0.000071381 0.000013204 -0.000008820 28 1 0.000005872 0.000006627 0.000001966 29 1 0.000020972 -0.000003319 -0.000004647 30 1 0.000005405 -0.000012155 0.000030045 31 1 -0.000002835 0.000000404 0.000000100 32 1 0.000012820 0.000007634 0.000011950 33 1 0.000004579 -0.000014531 0.000000856 34 1 -0.000000450 -0.000009372 -0.000014689 35 1 -0.000004952 0.000001181 0.000026935 36 1 -0.000018008 -0.000014780 0.000023295 37 1 -0.000003971 0.000012213 -0.000003217 38 1 -0.000028771 -0.000010436 0.000016490 39 1 -0.000023633 0.000020459 -0.000015791 40 1 -0.000010034 0.000028633 0.000002521 41 1 -0.000002815 -0.000018121 -0.000007647 42 1 0.000014523 -0.000006973 0.000006861 ------------------------------------------------------------------- Cartesian Forces: Max 0.003946301 RMS 0.000553275 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000023( 1) 3 N 2 0.000040( 2) 1 0.000157( 42) 4 C 3 0.000043( 3) 2 0.000295( 43) 1 0.000324( 82) 0 5 C 4 -0.000022( 4) 3 0.000128( 44) 2 0.000116( 83) 0 6 C 1 -0.000064( 5) 2 0.000069( 45) 3 0.000414( 84) 0 7 C 6 -0.000018( 6) 1 -0.000038( 46) 2 0.000236( 85) 0 8 Si 7 -0.000032( 7) 6 -0.000130( 47) 1 0.000087( 86) 0 9 C 8 0.000033( 8) 7 0.000043( 48) 6 -0.000079( 87) 0 10 C 8 -0.000022( 9) 7 0.000025( 49) 6 0.000104( 88) 0 11 C 8 -0.000020( 10) 7 -0.000308( 50) 6 -0.000010( 89) 0 12 Si 7 -0.000100( 11) 6 -0.000283( 51) 1 0.008194( 90) 0 13 C 12 0.000003( 12) 7 0.000144( 52) 6 0.000030( 91) 0 14 C 12 0.000003( 13) 7 -0.000234( 53) 6 0.000037( 92) 0 15 C 12 0.000009( 14) 7 -0.000249( 54) 6 -0.000096( 93) 0 16 C 3 0.000003( 15) 2 0.000171( 55) 1 0.000064( 94) 0 17 H 1 0.000016( 16) 2 0.000035( 56) 3 -0.000008( 95) 0 18 H 2 -0.000012( 17) 1 -0.000016( 57) 6 0.000003( 96) 0 19 H 4 0.000011( 18) 3 -0.000013( 58) 2 -0.000021( 97) 0 20 H 5 0.000039( 19) 4 -0.000016( 59) 3 -0.000070( 98) 0 21 H 7 -0.000019( 20) 6 0.000076( 60) 1 -0.000177( 99) 0 22 H 9 -0.000009( 21) 8 0.000004( 61) 7 -0.000038( 100) 0 23 H 9 -0.000028( 22) 8 0.000054( 62) 7 0.000090( 101) 0 24 H 9 0.000020( 23) 8 -0.000033( 63) 7 0.000014( 102) 0 25 H 10 -0.000003( 24) 8 -0.000050( 64) 7 0.000000( 103) 0 26 H 10 0.000016( 25) 8 -0.000017( 65) 7 -0.000004( 104) 0 27 H 10 -0.000054( 26) 8 0.000075( 66) 7 -0.000062( 105) 0 28 H 11 -0.000003( 27) 8 0.000018( 67) 7 0.000001( 106) 0 29 H 11 0.000019( 28) 8 -0.000014( 68) 7 -0.000015( 107) 0 30 H 11 0.000021( 29) 8 -0.000049( 69) 7 0.000013( 108) 0 31 H 13 -0.000003( 30) 12 0.000002( 70) 7 -0.000002( 109) 0 32 H 13 -0.000007( 31) 12 -0.000020( 71) 7 0.000028( 110) 0 33 H 13 0.000011( 32) 12 -0.000014( 72) 7 -0.000014( 111) 0 34 H 14 0.000005( 33) 12 0.000006( 73) 7 -0.000032( 112) 0 35 H 14 -0.000009( 34) 12 0.000007( 74) 7 -0.000050( 113) 0 36 H 14 0.000020( 35) 12 -0.000013( 75) 7 0.000047( 114) 0 37 H 15 -0.000001( 36) 12 0.000018( 76) 7 0.000019( 115) 0 38 H 15 0.000015( 37) 12 -0.000043( 77) 7 -0.000043( 116) 0 39 H 15 0.000034( 38) 12 -0.000019( 78) 7 -0.000001( 117) 0 40 H 16 0.000001( 39) 3 0.000007( 79) 2 -0.000058( 118) 0 41 H 16 -0.000020( 40) 3 -0.000004( 80) 2 -0.000001( 119) 0 42 H 16 0.000017( 41) 3 0.000002( 81) 2 0.000008( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.008194247 RMS 0.000753600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 40 out of a maximum of 130 on scan point 7 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 33 34 36 35 38 37 39 40 Trust test= 6.55D-01 RLast= 3.46D-02 DXMaxT set to 5.00D-02 Eigenvalues --- -0.00055 0.00098 0.00177 0.00256 0.00429 Eigenvalues --- 0.00738 0.00939 0.02203 0.03578 0.03964 Eigenvalues --- 0.04208 0.06966 0.07565 0.07655 0.07772 Eigenvalues --- 0.07855 0.07999 0.08084 0.08113 0.08272 Eigenvalues --- 0.08434 0.08656 0.08725 0.09213 0.09536 Eigenvalues --- 0.09717 0.10691 0.12970 0.13306 0.15750 Eigenvalues --- 0.16805 0.17564 0.17817 0.18321 0.18495 Eigenvalues --- 0.18677 0.19306 0.19602 0.19872 0.20117 Eigenvalues --- 0.20484 0.20591 0.21249 0.21778 0.22212 Eigenvalues --- 0.23054 0.24296 0.26069 0.26834 0.28277 Eigenvalues --- 0.29930 0.30113 0.30201 0.30619 0.31109 Eigenvalues --- 0.31431 0.31468 0.31730 0.32279 0.32450 Eigenvalues --- 0.32587 0.32837 0.33134 0.33578 0.33734 Eigenvalues --- 0.33790 0.34108 0.34235 0.34443 0.35103 Eigenvalues --- 0.35134 0.35659 0.36247 0.36404 0.37613 Eigenvalues --- 0.37680 0.38327 0.38333 0.38355 0.38404 Eigenvalues --- 0.38438 0.38497 0.38519 0.38540 0.38576 Eigenvalues --- 0.38617 0.38755 0.38961 0.39178 0.39289 Eigenvalues --- 0.39431 0.39515 0.39798 0.39983 0.40458 Eigenvalues --- 0.40721 0.41031 0.41186 0.41253 0.41318 Eigenvalues --- 0.41619 0.43877 0.44685 0.45831 0.47267 Eigenvalues --- 0.48446 0.49099 0.49764 0.51845 0.56232 Eigenvalues --- 0.57956 0.60156 0.61840 0.75961 0.83886 Eigenvalues --- 0.94456 2.11740 3.46843 24.160071000.00000 RFO step: Lambda=-5.58807753D-04. Quartic linear search produced a step of 0.09826. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.58035 0.00002 0.00001 0.00015 0.00016 2.58051 r2 2.53558 0.00004 -0.00001 -0.00021 -0.00022 2.53536 r3 2.53845 0.00004 0.00001 0.00023 0.00024 2.53870 r4 2.57763 -0.00002 -0.00001 -0.00014 -0.00015 2.57748 r5 2.65006 -0.00006 -0.00002 -0.00016 -0.00018 2.64987 r6 2.89673 -0.00002 0.00001 -0.00010 -0.00010 2.89664 r7 3.70371 -0.00003 0.00000 -0.00007 -0.00008 3.70364 r8 3.58051 0.00003 -0.00003 0.00009 0.00007 3.58058 r9 3.55680 -0.00002 0.00001 0.00002 0.00002 3.55683 r10 3.55800 -0.00002 0.00000 0.00001 0.00001 3.55801 r11 3.69411 -0.00010 0.00000 -0.00017 -0.00016 3.69395 r12 3.55703 0.00000 -0.00001 0.00002 0.00001 3.55704 r13 3.57728 0.00000 -0.00003 0.00007 0.00005 3.57732 r14 3.56560 0.00001 0.00001 0.00014 0.00015 3.56575 r15 2.82614 0.00000 0.00000 0.00000 0.00000 2.82614 r16 2.00602 0.00002 -0.00001 0.00012 0.00011 2.00612 r17 2.01996 -0.00001 0.00000 -0.00005 -0.00005 2.01991 r18 2.02068 0.00001 0.00000 0.00005 0.00006 2.02073 r19 2.00840 0.00004 0.00000 0.00006 0.00006 2.00846 r20 2.07557 -0.00002 0.00000 -0.00010 -0.00009 2.07548 r21 2.05864 -0.00001 0.00000 0.00000 0.00000 2.05864 r22 2.05262 -0.00003 0.00000 0.00001 0.00001 2.05262 r23 2.05573 0.00002 0.00000 -0.00001 -0.00001 2.05573 r24 2.05729 0.00000 0.00000 -0.00002 -0.00003 2.05727 r25 2.05821 0.00002 0.00000 0.00001 0.00001 2.05822 r26 2.04368 -0.00005 0.00001 0.00001 0.00002 2.04370 r27 2.05653 0.00000 0.00000 0.00000 0.00000 2.05653 r28 2.04853 0.00002 0.00001 -0.00008 -0.00007 2.04846 r29 2.05715 0.00002 0.00000 0.00000 0.00000 2.05715 r30 2.05867 0.00000 0.00000 0.00003 0.00003 2.05870 r31 2.04696 -0.00001 0.00001 -0.00004 -0.00004 2.04693 r32 2.05311 0.00001 -0.00001 0.00003 0.00002 2.05313 r33 2.05750 0.00001 0.00000 0.00000 0.00000 2.05751 r34 2.05775 -0.00001 0.00000 0.00001 0.00001 2.05776 r35 2.05093 0.00002 -0.00001 0.00001 0.00000 2.05093 r36 2.05779 0.00000 0.00000 -0.00001 0.00000 2.05778 r37 2.05107 0.00002 -0.00001 0.00000 -0.00001 2.05105 r38 2.05228 0.00003 0.00000 0.00001 0.00002 2.05229 r39 2.03692 0.00000 0.00000 -0.00007 -0.00007 2.03685 r40 2.04012 -0.00002 0.00000 -0.00002 -0.00002 2.04010 r41 2.03820 0.00002 0.00000 0.00009 0.00009 2.03829 a1 2.12057 0.00016 0.00000 -0.00003 -0.00003 2.12054 a2 2.08019 0.00030 0.00000 0.00002 0.00002 2.08022 a3 2.12064 0.00013 0.00000 0.00003 0.00003 2.12066 a4 2.11936 0.00007 0.00000 0.00000 0.00000 2.11936 a5 2.13323 -0.00004 0.00003 -0.00034 -0.00030 2.13293 a6 2.05979 -0.00013 0.00010 -0.00123 -0.00112 2.05867 a7 2.03674 0.00004 0.00009 -0.00047 -0.00037 2.03636 a8 1.86694 0.00003 0.00000 -0.00037 -0.00037 1.86658 a9 1.93226 -0.00031 -0.00006 0.00004 -0.00002 1.93224 a10 1.99204 -0.00028 0.00001 -0.00024 -0.00023 1.99181 a11 1.97483 0.00014 0.00003 0.00063 0.00066 1.97549 a12 1.91116 -0.00023 -0.00002 -0.00070 -0.00073 1.91043 a13 1.93536 -0.00025 0.00001 -0.00003 -0.00002 1.93534 a14 2.10785 0.00017 0.00004 0.00085 0.00089 2.10874 a15 2.05531 0.00004 0.00000 -0.00003 -0.00003 2.05528 a16 2.12213 -0.00002 0.00000 -0.00013 -0.00013 2.12200 a17 2.03887 -0.00001 -0.00001 -0.00016 -0.00016 2.03871 a18 2.04860 -0.00002 0.00000 0.00002 0.00002 2.04862 a19 1.82620 0.00008 -0.00003 0.00055 0.00052 1.82672 a20 1.84963 0.00000 -0.00001 0.00004 0.00003 1.84966 a21 1.99497 0.00005 0.00003 -0.00028 -0.00026 1.99471 a22 1.98935 -0.00003 -0.00001 0.00018 0.00017 1.98952 a23 1.90184 -0.00005 -0.00002 0.00051 0.00048 1.90232 a24 1.92557 -0.00002 0.00008 -0.00037 -0.00029 1.92528 a25 2.01277 0.00008 -0.00005 -0.00009 -0.00014 2.01263 a26 1.90500 0.00002 0.00003 -0.00007 -0.00004 1.90496 a27 1.99430 -0.00001 -0.00005 0.00037 0.00032 1.99462 a28 1.94048 -0.00005 0.00002 -0.00027 -0.00025 1.94023 a29 1.86796 0.00000 0.00001 -0.00010 -0.00009 1.86787 a30 2.01209 -0.00002 -0.00006 0.00026 0.00020 2.01228 a31 1.95575 -0.00001 0.00004 -0.00009 -0.00005 1.95570 a32 1.89718 0.00001 0.00001 0.00047 0.00048 1.89766 a33 1.92573 0.00001 -0.00008 -0.00066 -0.00074 1.92499 a34 2.03363 -0.00001 0.00006 0.00018 0.00024 2.03387 a35 1.89732 0.00002 -0.00001 0.00042 0.00042 1.89774 a36 2.00667 -0.00004 0.00008 0.00003 0.00011 2.00678 a37 1.94476 -0.00002 -0.00007 -0.00051 -0.00059 1.94417 a38 1.89932 0.00001 -0.00001 -0.00007 -0.00007 1.89924 a39 1.90343 0.00000 0.00000 -0.00006 -0.00005 1.90337 a40 1.90094 0.00000 0.00000 0.00012 0.00012 1.90107 d1 -0.01023 0.00032 -0.00002 0.00020 0.00018 -0.01006 d2 0.00934 0.00012 0.00000 -0.00003 -0.00003 0.00931 d3 0.00004 0.00041 0.00004 -0.00011 -0.00007 -0.00003 d4 3.12249 0.00024 0.00000 0.00060 0.00061 3.12310 d6 5.68678 -0.00008 -0.00024 0.00106 0.00082 5.68760 d7 3.66792 0.00010 -0.00029 0.00098 0.00069 3.66861 d8 1.51078 -0.00001 -0.00021 0.00052 0.00032 1.51110 d10 3.26616 0.00003 0.00022 -0.00089 -0.00067 3.26549 d11 1.24635 0.00004 0.00019 -0.00032 -0.00013 1.24622 d12 5.38762 -0.00010 0.00015 -0.00029 -0.00015 5.38747 d13 3.11042 0.00006 0.00000 0.00078 0.00078 3.11120 d14 3.12100 -0.00001 -0.00003 0.00017 0.00014 3.12114 d15 3.14408 0.00000 0.00001 0.00003 0.00004 3.14411 d16 3.15338 -0.00002 0.00001 -0.00020 -0.00019 3.15319 d17 3.15306 -0.00007 0.00002 -0.00044 -0.00042 3.15264 d18 4.86487 -0.00018 -0.00008 0.00106 0.00098 4.86586 d19 3.32443 -0.00004 -0.00040 0.00146 0.00107 3.32550 d20 1.28561 0.00009 -0.00041 0.00155 0.00115 1.28675 d21 5.35630 0.00001 -0.00041 0.00160 0.00118 5.35748 d22 3.19172 0.00000 -0.00060 0.00050 -0.00010 3.19162 d23 1.14949 0.00000 -0.00063 0.00038 -0.00026 1.14923 d24 5.29757 -0.00006 -0.00066 0.00091 0.00025 5.29782 d25 3.18507 0.00000 -0.00021 0.00049 0.00028 3.18535 d26 1.09150 -0.00002 -0.00019 0.00030 0.00011 1.09161 d27 5.24204 0.00001 -0.00017 0.00021 0.00004 5.24208 d28 3.11401 0.00000 -0.00003 0.00134 0.00131 3.11532 d29 1.03880 0.00003 0.00001 0.00118 0.00119 1.03999 d30 5.15133 -0.00001 0.00002 0.00109 0.00110 5.15243 d31 3.00636 -0.00003 0.00114 0.00577 0.00691 3.01328 d32 0.96760 -0.00005 0.00118 0.00586 0.00705 0.97465 d33 5.11216 0.00005 0.00123 0.00659 0.00782 5.11998 d34 3.01598 0.00002 -0.00103 -0.01032 -0.01134 3.00464 d35 0.92026 -0.00004 -0.00109 -0.01106 -0.01215 0.90811 d36 5.06880 0.00000 -0.00108 -0.01044 -0.01152 5.05728 d37 0.36636 -0.00006 -0.00078 -0.02637 -0.02715 0.33922 d38 4.55230 0.00000 -0.00074 -0.02574 -0.02648 4.52582 d39 2.44655 0.00001 -0.00077 -0.02623 -0.02700 2.41956 d5 6.84405 0.00009 0.00000 0.00107 0.00106 6.84511 d9 2.87979 0.00819 0.00000 0.00000 0.00000 2.87979 Item Value Threshold Converged? Maximum Force 0.000414 0.002500 YES RMS Force 0.000092 0.001667 YES Maximum Displacement 0.027149 0.010000 NO RMS Displacement 0.004791 0.006667 YES Predicted change in Energy=-3.152706D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.365547( 1) 3 3 N 2 1.341656( 2) 1 121.498( 42) 4 4 C 3 1.343420( 3) 2 119.188( 43) 1 -0.576( 82) 0 5 5 C 4 1.363942( 4) 3 121.505( 44) 2 0.533( 83) 0 6 6 C 1 1.402253( 5) 2 121.431( 45) 3 -0.002( 84) 0 7 7 C 6 1.532835( 6) 1 122.208( 46) 2 178.940( 85) 0 8 8 Si 7 1.959880( 7) 6 117.953( 47) 1 392.196( 86) 0 9 9 C 8 1.894762( 8) 7 116.675( 48) 6 325.876( 87) 0 10 10 C 8 1.882192( 9) 7 106.947( 49) 6 210.196( 88) 0 11 11 C 8 1.882816( 10) 7 110.709( 50) 6 86.579( 89) 0 12 12 Si 7 1.954754( 11) 6 114.122( 51) 1 165.000( 90) 0 13 13 C 12 1.882306( 12) 7 113.187( 52) 6 187.099( 91) 0 14 14 C 12 1.893038( 13) 7 109.460( 53) 6 71.403( 92) 0 15 15 C 12 1.886916( 14) 7 110.887( 54) 6 308.679( 93) 0 16 16 C 3 1.495529( 15) 2 120.822( 55) 1 178.259( 94) 0 17 17 H 1 1.061595( 16) 2 117.759( 56) 3 178.828( 95) 0 18 18 H 2 1.068890( 17) 1 121.581( 57) 6 180.144( 96) 0 19 19 H 4 1.069326( 18) 3 116.809( 58) 2 180.664( 97) 0 20 20 H 5 1.062833( 19) 4 117.378( 59) 3 180.633( 98) 0 21 21 H 7 1.098298( 20) 6 104.663( 60) 1 278.793( 99) 0 22 22 H 9 1.089385( 21) 8 105.978( 61) 7 190.537(100) 0 23 23 H 9 1.086202( 22) 8 114.288( 62) 7 73.726(101) 0 24 24 H 9 1.087845( 23) 8 113.991( 63) 7 306.961(102) 0 25 25 H 10 1.088659( 24) 8 108.995( 64) 7 182.867(103) 0 26 26 H 10 1.089164( 25) 8 110.310( 65) 7 65.846(104) 0 27 27 H 10 1.081479( 26) 8 115.315( 66) 7 303.543(105) 0 28 28 H 11 1.088270( 27) 8 109.146( 67) 7 182.507(106) 0 29 29 H 11 1.083997( 28) 8 114.283( 68) 7 62.545(107) 0 30 30 H 11 1.088598( 29) 8 111.167( 69) 7 300.349(108) 0 31 31 H 13 1.089417( 30) 12 107.021( 70) 7 178.494(109) 0 32 32 H 13 1.083187( 31) 12 115.295( 71) 7 59.587(110) 0 33 33 H 13 1.086467( 32) 12 112.054( 72) 7 295.212(111) 0 34 34 H 14 1.088787( 33) 12 108.728( 73) 7 172.648(112) 0 35 35 H 14 1.088922( 34) 12 110.294( 74) 7 55.843(113) 0 36 36 H 14 1.085307( 35) 12 116.532( 75) 7 293.353(114) 0 37 37 H 15 1.088933( 36) 12 108.733( 76) 7 172.153(115) 0 38 38 H 15 1.085372( 37) 12 114.980( 77) 7 52.031(116) 0 39 39 H 15 1.086027( 38) 12 111.393( 78) 7 289.761(117) 0 40 40 H 16 1.077854( 39) 3 108.819( 79) 2 19.436(118) 0 41 41 H 16 1.079574( 40) 3 109.055( 80) 2 259.310(119) 0 42 42 H 16 1.078615( 41) 3 108.923( 81) 2 138.630(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.365547 3 7 0 1.143973 0.000000 2.066521 4 6 0 2.315334 -0.011795 1.408834 5 6 0 2.367524 -0.012930 0.045891 6 6 0 1.196505 0.000037 -0.731225 7 6 0 1.217416 -0.023944 -2.263729 8 14 0 -0.243781 0.869470 -3.216537 9 6 0 -1.952353 0.812468 -2.399437 10 6 0 -0.488128 -0.055380 -4.837522 11 6 0 0.138813 2.696959 -3.459237 12 14 0 2.946873 0.442264 -3.046476 13 6 0 2.890686 0.612173 -4.920256 14 6 0 4.175439 -0.966224 -2.745838 15 6 0 3.593083 2.064852 -2.332284 16 6 0 1.126639 0.039027 3.561440 17 1 0 -0.939225 -0.019211 -0.494441 18 1 0 -0.910582 -0.002323 1.925334 19 1 0 3.203046 -0.022416 2.004913 20 1 0 3.329120 -0.033001 -0.406375 21 1 0 1.068964 -1.079759 -2.527312 22 1 0 -2.654386 1.181403 -3.146295 23 1 0 -2.055912 1.461509 -1.534650 24 1 0 -2.285042 -0.190070 -2.139355 25 1 0 -1.260770 0.445535 -5.418287 26 1 0 -0.843243 -1.067014 -4.645777 27 1 0 0.389392 -0.127743 -5.465470 28 1 0 -0.706066 3.176428 -3.949767 29 1 0 1.014741 2.892115 -4.067278 30 1 0 0.280017 3.199259 -2.503831 31 1 0 3.890768 0.897458 -5.244725 32 1 0 2.208437 1.364683 -5.296497 33 1 0 2.659650 -0.330458 -5.408600 34 1 0 5.091027 -0.754823 -3.295807 35 1 0 3.780853 -1.901916 -3.138944 36 1 0 4.463040 -1.146936 -1.715052 37 1 0 4.612255 2.220004 -2.682983 38 1 0 3.616756 2.111265 -1.248164 39 1 0 3.006988 2.911197 -2.678188 40 1 0 0.155305 -0.276246 3.906236 41 1 0 1.327711 1.047525 3.890046 42 1 0 1.877441 -0.637801 3.937752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365547 0.000000 3 N 2.362030 1.341656 0.000000 4 C 2.710299 2.315768 1.343420 0.000000 5 C 2.368004 2.710503 2.362242 1.363942 0.000000 6 C 1.402253 2.414141 2.798239 2.414905 1.405476 7 C 2.570437 3.828096 4.330940 3.833183 2.580158 8 Si 3.340886 4.670214 5.531053 5.359081 4.270946 9 C 3.198294 4.318205 5.494736 5.778883 5.032122 10 C 4.862402 6.222492 7.094550 6.846770 5.657232 11 C 4.388528 5.529141 6.230405 5.981029 4.959494 12 Si 4.261534 5.324059 5.439558 4.522698 3.178928 13 C 5.739315 6.945656 7.227781 6.385745 5.032601 14 C 5.089942 5.938970 5.769070 4.651045 3.459925 15 C 4.755355 5.554080 5.441621 4.465542 3.387461 16 C 3.735598 2.468357 1.495529 2.459531 3.728482 17 H 1.061595 2.083763 3.301305 3.770234 3.350610 18 H 2.129807 1.068890 2.059402 3.267016 3.778676 19 H 3.778847 3.266312 2.060116 1.069326 2.129778 20 H 3.353993 3.771450 3.300177 2.079229 1.062833 21 H 2.948876 4.178865 4.719619 4.264648 3.073395 22 H 4.282599 5.366395 6.557187 6.846242 6.069272 23 H 2.952615 3.843687 5.034254 5.471975 4.923299 24 H 3.135982 4.188303 5.429887 5.812476 5.143253 25 H 5.580849 6.914365 7.874239 7.720573 6.575101 26 H 4.840746 6.163246 7.081137 6.910022 5.782030 27 H 5.480813 6.843299 7.570773 7.139940 5.856730 28 H 5.117508 6.232238 7.050395 6.928797 5.965254 29 H 5.092816 6.237757 6.782663 6.333406 5.214160 30 H 4.072203 5.028494 5.645334 5.455486 4.601840 31 H 6.591710 7.722641 7.861592 6.897722 5.580295 32 H 5.898511 7.149992 7.563695 6.845990 5.519443 33 H 6.036215 7.285053 7.634390 6.833557 5.471530 34 H 6.111519 6.943813 6.701012 5.512732 4.374337 35 H 5.269260 6.180823 6.137368 5.138344 3.963451 36 H 4.916868 5.542948 5.160616 3.957253 2.962782 37 H 5.779248 6.526248 6.286110 5.196127 4.179901 38 H 4.369929 4.936582 4.643192 3.641527 2.783409 39 H 4.968877 5.819694 5.870107 5.072082 4.047227 40 H 3.919070 2.560378 2.106734 3.312503 4.457074 41 H 4.241767 3.038622 2.110998 2.872973 4.121080 42 H 4.408794 3.247740 2.108618 2.641791 3.972055 6 7 8 9 10 6 C 0.000000 7 C 1.532835 0.000000 8 Si 3.001185 1.959880 0.000000 9 C 3.654899 3.281073 1.894762 0.000000 10 C 4.438776 3.087763 1.882192 2.973445 0.000000 11 C 3.979215 3.161635 1.882816 3.007900 3.141352 12 Si 2.935940 1.954754 3.223616 4.955616 3.905730 13 C 4.559928 3.203375 3.576834 5.463486 3.445120 14 C 3.723758 3.141690 4.808413 6.390116 5.191689 15 C 3.545481 3.164105 4.114895 5.685494 5.237163 16 C 4.293411 5.826217 6.964816 6.753552 8.553301 17 H 2.148902 2.789535 2.946728 2.312386 4.366595 18 H 3.390741 4.698627 5.257708 4.522479 6.776246 19 H 3.393105 4.707870 6.319780 6.831799 7.774624 20 H 2.157467 2.812320 4.634338 5.707983 5.848671 21 H 2.099561 1.098298 2.449046 3.567244 2.968326 22 H 4.696547 4.150016 2.431718 1.089385 3.013728 23 H 3.655080 3.667807 2.542258 1.086202 3.958265 24 H 3.760338 3.508601 2.539625 1.087845 3.244557 25 H 5.310859 4.038942 2.462050 3.118715 1.088659 26 H 4.541244 3.317901 2.480334 3.131872 1.089164 27 H 4.804252 3.308707 2.540284 3.970935 1.081479 28 H 4.905941 4.096937 2.464425 3.089509 3.358599 29 H 4.418869 3.434714 2.529571 3.988769 3.397001 30 H 3.770557 3.365324 2.492033 3.269732 4.077847 31 H 5.332551 4.108786 4.605303 6.499611 4.499826 32 H 4.871137 3.479668 3.253435 5.100007 3.081995 33 H 4.912012 3.473355 3.830780 5.624226 3.210966 34 H 4.723791 4.074829 5.577167 7.271114 5.830358 35 H 4.011657 3.296056 4.887155 6.386267 4.951673 36 H 3.599127 3.477964 5.336152 6.742768 5.954442 37 H 4.517185 4.090967 5.068502 6.719795 5.986094 38 H 3.253018 3.368579 4.507804 5.833291 5.867531 39 H 3.942508 3.462571 3.876334 5.392350 5.067458 40 H 4.760932 6.265797 7.225360 6.737138 8.770182 41 H 4.740316 6.247333 7.280441 7.097301 8.982434 42 H 4.761287 6.266644 7.612838 7.545235 9.107171 11 12 13 14 15 11 C 0.000000 12 Si 3.624807 0.000000 13 C 3.748828 1.882306 0.000000 14 C 5.497472 1.893038 2.978258 0.000000 15 C 3.688029 1.886916 3.049793 3.114095 0.000000 16 C 7.571679 6.865888 8.682139 7.077250 6.702485 17 H 4.162903 4.672002 5.886825 5.667928 5.316277 18 H 6.113998 6.308448 7.854257 6.972558 6.533263 19 H 6.829456 5.079182 6.961196 4.940239 4.829089 20 H 5.191407 2.709636 4.580786 2.657113 2.860034 21 H 3.999658 2.472373 3.450723 3.116221 4.037052 22 H 3.193244 5.650699 5.849683 7.170717 6.361915 23 H 3.169731 5.324692 6.054134 6.796367 5.736845 24 H 3.994008 5.347490 5.930023 6.535140 6.298750 25 H 3.296304 4.830089 4.184542 6.219921 5.975407 26 H 4.066916 4.381857 4.103320 5.367225 5.902697 27 H 3.473716 3.566111 2.664809 4.736412 4.988783 28 H 1.088270 4.651404 4.522597 6.514607 4.725943 29 H 1.083997 3.282825 3.073252 5.159747 3.215962 30 H 1.088598 3.873966 4.398604 5.708251 3.506096 31 H 4.528060 2.435248 1.089417 3.130301 3.151783 32 H 3.071454 2.541406 1.083187 3.975939 3.345750 33 H 4.395440 2.501844 1.086467 3.129236 4.009056 34 H 6.038703 2.468315 3.057616 1.088787 3.335084 35 H 5.875091 2.489829 3.207197 1.088922 4.052309 36 H 6.042901 2.568464 3.979961 1.085307 3.384285 37 H 4.565275 2.462922 3.248740 3.216645 1.088933 38 H 4.162688 2.543273 4.032210 3.467865 1.085372 39 H 2.980329 2.496974 3.213395 4.050215 1.086027 40 H 7.942948 7.526574 9.283241 7.803053 7.497879 41 H 7.625358 7.148662 8.958451 7.496645 6.699571 42 H 8.298126 7.147703 9.002966 7.075240 7.039965 16 17 18 19 20 16 C 0.000000 17 H 4.552072 0.000000 18 H 2.613201 2.420004 0.000000 19 H 2.595769 4.837892 4.114446 0.000000 20 H 4.538685 4.269276 4.838685 2.414605 0.000000 21 H 6.190954 3.047974 4.990543 5.119897 3.271450 22 H 7.784272 3.378695 5.492129 7.892632 6.692106 23 H 6.174320 2.126395 3.927605 6.510544 5.701328 24 H 6.647640 2.132172 4.294891 6.879112 5.877645 25 H 9.300563 4.956172 7.365595 8.674591 6.812881 26 H 8.512472 4.282604 6.657147 7.854638 6.037411 27 H 9.058502 5.146662 7.505308 7.983381 5.851959 28 H 8.343880 4.712298 6.683046 7.808456 6.256101 29 H 8.145550 5.005893 6.927918 7.081997 5.226363 30 H 6.891397 3.985316 5.593314 6.265147 4.913640 31 H 9.269620 6.836249 8.675961 7.340053 4.958915 32 H 9.021680 5.906156 7.984475 7.498259 5.207951 33 H 9.107594 6.098994 8.163383 7.439781 5.055584 34 H 7.960428 6.689747 7.990362 5.674375 3.460371 35 H 7.463730 5.728622 7.159953 5.506873 3.341233 36 H 6.354483 5.652090 6.590778 4.085373 2.058947 37 H 7.476564 6.373597 7.528416 5.384300 3.450422 38 H 5.798892 5.085665 5.919048 3.912322 2.321469 39 H 7.121660 5.378535 6.710318 5.529554 3.732721 40 H 1.077854 4.542028 2.266080 3.601136 5.360119 41 H 1.079574 5.049817 3.157884 2.866248 4.861317 42 H 1.078615 5.287778 3.496674 2.423178 4.620020 21 22 23 24 25 21 H 0.000000 22 H 4.399923 0.000000 23 H 4.148285 1.741847 0.000000 24 H 3.491620 1.741057 1.773663 0.000000 25 H 4.013965 2.765071 4.092321 3.493497 0.000000 26 H 2.853874 3.253316 4.188450 3.021584 1.748973 27 H 3.162424 4.044381 4.894546 4.268433 1.747543 28 H 4.825893 2.902007 3.255123 4.135706 3.149924 29 H 4.260307 4.151776 4.229628 4.909717 3.604015 30 H 4.351205 3.618733 3.068493 4.266136 4.295471 31 H 4.388200 6.879176 7.031771 6.997618 5.174233 32 H 3.865499 5.320151 5.687314 5.707552 3.590969 33 H 3.375434 5.970153 6.360437 5.929389 3.996492 34 H 4.107696 7.985158 7.687168 7.487505 6.803757 35 H 2.899031 7.135770 6.924898 6.381589 6.010316 36 H 3.490563 7.624131 7.023765 6.828780 7.000851 37 H 4.844335 7.355095 6.808703 7.326438 6.717369 38 H 4.279030 6.617762 5.716942 6.396998 6.629845 39 H 4.439193 5.938221 5.389085 6.157417 5.639272 40 H 6.547591 7.730285 6.124746 6.520115 9.459015 41 H 6.765705 8.086107 6.406842 7.137038 9.680274 42 H 6.530391 8.604108 7.058722 7.379564 9.927611 26 27 28 29 30 26 H 0.000000 27 H 1.753145 0.000000 28 H 4.302331 3.796700 0.000000 29 H 4.411516 3.386081 1.748091 0.000000 30 H 4.904155 4.455582 1.750318 1.754573 0.000000 31 H 5.160305 3.655051 5.291644 3.692772 5.084123 32 H 3.955924 2.358985 3.686520 2.295417 3.857909 33 H 3.659873 2.280000 5.074888 3.858736 5.153566 34 H 6.093886 5.215941 7.034820 5.523715 6.277564 35 H 4.934559 4.479110 6.824915 5.612122 6.219422 36 H 6.062358 5.630186 7.099654 5.808413 6.083524 37 H 6.664797 5.575547 5.550138 3.912814 4.445146 38 H 6.444907 5.763220 5.207689 3.915050 3.727501 39 H 5.875530 4.884250 3.933705 2.428782 2.747681 40 H 8.646349 9.375805 8.624367 8.622880 7.292712 41 H 9.057848 9.475620 8.374435 8.174318 6.827100 42 H 9.014617 9.533889 9.134321 8.791192 7.666080 31 32 33 34 35 31 H 0.000000 32 H 1.746773 0.000000 33 H 1.746506 1.757744 0.000000 34 H 2.822931 4.099317 3.248934 0.000000 35 H 3.504696 4.218791 2.979583 1.748424 0.000000 36 H 4.118936 4.921201 4.190602 1.745539 1.750098 37 H 2.971901 3.652448 4.212661 3.074797 4.229581 38 H 4.185798 4.350834 4.918058 3.818478 4.439324 39 H 3.379840 3.144031 4.252543 4.261968 4.896654 40 H 9.953459 9.570700 9.645768 8.744130 8.088384 41 H 9.488721 9.234114 9.494089 8.309482 8.007734 42 H 9.525145 9.454674 9.384061 7.916136 7.436436 36 37 38 39 40 36 H 0.000000 37 H 3.506486 0.000000 38 H 3.398537 1.749728 0.000000 39 H 4.417710 1.747756 1.748336 0.000000 40 H 7.135374 8.337474 6.652044 7.851530 0.000000 41 H 6.786978 7.440944 5.724724 7.030999 1.768380 42 H 6.236885 7.712353 6.121789 7.592228 1.759962 41 42 41 H 0.000000 42 H 1.773358 0.000000 Interatomic angles: C1-C2-N3=121.4981 C2-N3-C4=119.1877 N3-C4-C5=121.5051 C2-C1-C6=121.4305 C1-C6-C7=122.2078 C6-C7-Si8=117.9531 C7-Si8-C9=116.6749 C7-Si8-C10=106.9469 C9-Si8-C10=103.8599 C7-Si8-C11=110.7091 C9-Si8-C11=105.5467 C10-Si8-C11=113.0974 C6-C7-Si12=114.1222 Si8-C7-Si12=110.869 C7-Si12-C13=113.1872 C7-Si12-C14=109.4598 C13-Si12-C14=104.1598 C7-Si12-C15=110.8869 C13-Si12-C15=108.0221 C14-Si12-C15=110.943 C2-N3-C16=120.8221 C4-N3-C16=119.98 C2-C1-H17=117.759 C6-C1-H17=120.8 C1-C2-H18=121.5814 N3-C2-H18=116.9204 N3-C4-H19=116.8095 C5-C4-H19=121.6853 C4-C5-H20=117.3776 C6-C7-H21=104.6631 Si8-C7-H21=102.7544 Si12-C7-H21=104.641 Si8-C9-H22=105.9779 Si8-C9-H23=114.2885 H22-C9-H23=106.3811 Si8-C9-H24=113.9913 H22-C9-H24=106.1965 H23-C9-H24=109.34 Si8-C10-H25=108.9947 Si8-C10-H26=110.3102 H25-C10-H26=106.851 Si8-C10-H27=115.3153 H25-C10-H27=107.2719 H26-C10-H27=107.7357 Si8-C11-H28=109.1461 Si8-C11-H29=114.2832 H28-C11-H29=107.1684 Si8-C11-H30=111.1669 H28-C11-H30=107.0379 H29-C11-H30=107.7227 Si12-C13-H31=107.0211 Si12-C13-H32=115.2954 H31-C13-H32=107.0272 Si12-C13-H33=112.0536 H31-C13-H33=106.7706 H32-C13-H33=108.221 Si12-C14-H34=108.7277 Si12-C14-H35=110.2938 H34-C14-H35=106.8106 Si12-C14-H36=116.5323 H34-C14-H36=106.8121 H35-C14-H36=107.2065 Si12-C15-H37=108.7327 Si12-C15-H38=114.98 H37-C15-H38=107.1683 Si12-C15-H39=111.393 H37-C15-H39=106.9468 H38-C15-H39=107.2525 N3-C16-H40=108.8186 N3-C16-H41=109.0552 H40-C16-H41=110.1036 N3-C16-H42=108.9231 H40-C16-H42=109.3988 H41-C16-H42=110.5083 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.722435 1.211792 -0.389324 2 6 0 -3.076468 1.195497 -0.213122 3 7 0 -3.741352 0.050610 0.004142 4 6 0 -3.059804 -1.106609 0.037504 5 6 0 -1.707121 -1.142324 -0.133695 6 6 0 -0.965805 0.031810 -0.351003 7 6 0 0.551287 0.026605 -0.570062 8 14 0 1.570861 1.590899 0.025406 9 6 0 0.708343 3.272133 -0.114734 10 6 0 3.054395 1.748190 -1.122213 11 6 0 2.053463 1.420790 1.837354 12 14 0 1.432208 -1.629415 -0.019933 13 6 0 3.310263 -1.531979 -0.100511 14 6 0 0.987820 -3.013181 -1.232907 15 6 0 0.946945 -2.096060 1.742796 16 6 0 -5.219172 0.054415 0.233574 17 1 0 -1.259378 2.148622 -0.576172 18 1 0 -3.655853 2.093204 -0.244121 19 1 0 -3.628786 -1.996856 0.202360 20 1 0 -1.235846 -2.094534 -0.105234 21 1 0 0.674779 0.057587 -1.660956 22 1 0 1.477190 4.020314 0.074630 23 1 0 -0.069540 3.438249 0.624954 24 1 0 0.314484 3.485940 -1.105979 25 1 0 3.673432 2.579495 -0.789188 26 1 0 2.726552 1.984063 -2.133727 27 1 0 3.691018 0.875679 -1.177272 28 1 0 2.578399 2.320355 2.152881 29 1 0 2.704245 0.579939 2.048307 30 1 0 1.173565 1.326028 2.471266 31 1 0 3.694574 -2.489345 0.249612 32 1 0 3.760805 -0.764407 0.516853 33 1 0 3.668802 -1.403443 -1.118027 34 1 0 1.584128 -3.892286 -0.994056 35 1 0 1.248490 -2.722510 -2.249427 36 1 0 -0.049614 -3.331688 -1.246097 37 1 0 1.341259 -3.086827 1.963414 38 1 0 -0.121521 -2.127257 1.931045 39 1 0 1.381847 -1.413744 2.467200 40 1 0 -5.626685 0.979580 -0.140289 41 1 0 -5.411754 -0.034982 1.292064 42 1 0 -5.658373 -0.772688 -0.301602 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5630774 0.3009120 0.2260315 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1418.7809151618 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65629850 A.U. after 10 cycles Convg = 0.4052D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000032803 -0.003562481 0.000069500 2 6 0.000026236 -0.000056248 0.000002506 3 7 -0.000090080 0.000141169 -0.000007606 4 6 0.000011091 -0.000002278 0.000006638 5 6 0.000018947 0.000013569 0.000054877 6 6 0.000298787 0.003964682 -0.000044135 7 6 -0.001098361 0.001979527 -0.000062388 8 14 -0.000001458 0.000008901 -0.000051335 9 6 -0.000055454 0.000010765 -0.000056846 10 6 0.000071623 -0.000014246 0.000034377 11 6 -0.000014941 -0.000029435 0.000008800 12 14 0.000636734 -0.002435069 0.000041453 13 6 0.000001564 -0.000012146 -0.000000546 14 6 -0.000013221 -0.000012552 -0.000008248 15 6 -0.000018015 0.000001586 0.000013782 16 6 0.000057688 -0.000082882 0.000003113 17 1 0.000100142 -0.000028305 0.000061331 18 1 0.000008928 0.000008256 -0.000009239 19 1 0.000005770 0.000013772 0.000013323 20 1 0.000009814 0.000035046 0.000006995 21 1 0.000111088 0.000010439 -0.000017768 22 1 0.000001979 0.000015447 0.000013309 23 1 -0.000033644 0.000003634 -0.000056119 24 1 -0.000014602 -0.000015116 -0.000032999 25 1 0.000005137 0.000023019 0.000020229 26 1 -0.000007742 -0.000015270 0.000004841 27 1 -0.000014044 0.000030618 -0.000026071 28 1 0.000005580 0.000008812 -0.000002295 29 1 0.000040976 -0.000022522 -0.000027399 30 1 0.000014891 -0.000009153 0.000028576 31 1 -0.000014232 0.000010365 -0.000002163 32 1 -0.000026085 0.000037072 0.000016410 33 1 -0.000017851 -0.000019650 -0.000000234 34 1 -0.000005411 -0.000006690 -0.000016919 35 1 -0.000002829 -0.000001552 0.000025950 36 1 0.000000440 -0.000015029 -0.000006342 37 1 -0.000004608 0.000004037 -0.000000077 38 1 -0.000014360 -0.000008684 0.000015481 39 1 -0.000018764 0.000016197 -0.000013831 40 1 -0.000014062 0.000042448 -0.000000905 41 1 -0.000008186 -0.000024844 -0.000005310 42 1 0.000027734 -0.000005205 0.000007286 ------------------------------------------------------------------- Cartesian Forces: Max 0.003964682 RMS 0.000564062 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000072( 1) 3 N 2 0.000057( 2) 1 0.000326( 42) 4 C 3 -0.000001( 3) 2 0.000356( 43) 1 0.000299( 82) 0 5 C 4 -0.000061( 4) 3 0.000100( 44) 2 0.000102( 83) 0 6 C 1 -0.000054( 5) 2 0.000178( 45) 3 0.000508( 84) 0 7 C 6 0.000159( 6) 1 0.000359( 46) 2 0.000292( 85) 0 8 Si 7 0.000069( 7) 6 0.001034( 47) 1 0.000255( 86) 0 9 C 8 0.000034( 8) 7 0.000590( 48) 6 -0.000288( 87) 0 10 C 8 -0.000048( 9) 7 -0.000019( 49) 6 -0.000147( 88) 0 11 C 8 -0.000042( 10) 7 -0.000261( 50) 6 0.000119( 89) 0 12 Si 7 -0.000163( 11) 6 0.000352( 51) 1 0.008330( 90) 0 13 C 12 -0.000010( 12) 7 -0.000243( 52) 6 0.000146( 91) 0 14 C 12 0.000012( 13) 7 -0.000111( 53) 6 0.000084( 92) 0 15 C 12 -0.000002( 14) 7 -0.000233( 54) 6 -0.000078( 93) 0 16 C 3 0.000002( 15) 2 0.000178( 55) 1 0.000118( 94) 0 17 H 1 -0.000117( 16) 2 -0.000016( 56) 3 -0.000054( 95) 0 18 H 2 -0.000012( 17) 1 -0.000006( 57) 6 -0.000014( 96) 0 19 H 4 0.000012( 18) 3 -0.000016( 58) 2 -0.000025( 97) 0 20 H 5 0.000005( 19) 4 -0.000020( 59) 3 -0.000063( 98) 0 21 H 7 -0.000021( 20) 6 0.000052( 60) 1 -0.000217( 99) 0 22 H 9 -0.000005( 21) 8 0.000011( 61) 7 -0.000038( 100) 0 23 H 9 -0.000039( 22) 8 0.000050( 62) 7 0.000087( 101) 0 24 H 9 0.000011( 23) 8 -0.000011( 63) 7 -0.000070( 102) 0 25 H 10 -0.000004( 24) 8 -0.000061( 64) 7 0.000016( 103) 0 26 H 10 0.000018( 25) 8 -0.000004( 65) 7 0.000004( 104) 0 27 H 10 0.000002( 26) 8 0.000019( 66) 7 -0.000077( 105) 0 28 H 11 0.000001( 27) 8 0.000021( 67) 7 -0.000005( 106) 0 29 H 11 0.000044( 28) 8 -0.000064( 68) 7 -0.000002( 107) 0 30 H 11 0.000023( 29) 8 -0.000039( 69) 7 0.000030( 108) 0 31 H 13 -0.000010( 30) 12 0.000014( 70) 7 -0.000026( 109) 0 32 H 13 0.000036( 31) 12 -0.000063( 71) 7 0.000013( 110) 0 33 H 13 0.000021( 32) 12 -0.000020( 72) 7 0.000025( 111) 0 34 H 14 0.000003( 33) 12 -0.000005( 73) 7 -0.000036( 112) 0 35 H 14 -0.000007( 34) 12 0.000013( 74) 7 -0.000047( 113) 0 36 H 14 -0.000003( 35) 12 0.000027( 75) 7 0.000016( 114) 0 37 H 15 -0.000004( 36) 12 0.000007( 76) 7 0.000007( 115) 0 38 H 15 0.000015( 37) 12 -0.000029( 77) 7 -0.000019( 116) 0 39 H 15 0.000027( 38) 12 -0.000017( 78) 7 -0.000002( 117) 0 40 H 16 0.000000( 39) 3 0.000001( 79) 2 -0.000086( 118) 0 41 H 16 -0.000026( 40) 3 0.000006( 80) 2 0.000006( 119) 0 42 H 16 0.000025( 41) 3 -0.000003( 81) 2 0.000028( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.008329617 RMS 0.000776961 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 41 out of a maximum of 130 on scan point 7 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 33 34 36 35 38 37 39 40 41 Trust test= 3.16D-01 RLast= 5.25D-02 DXMaxT set to 5.00D-02 Eigenvalues --- 0.00014 0.00104 0.00152 0.00251 0.00421 Eigenvalues --- 0.00737 0.00942 0.02208 0.03579 0.03964 Eigenvalues --- 0.04208 0.06983 0.07565 0.07656 0.07772 Eigenvalues --- 0.07854 0.07999 0.08084 0.08113 0.08273 Eigenvalues --- 0.08438 0.08658 0.08725 0.09214 0.09537 Eigenvalues --- 0.09718 0.10692 0.12973 0.13306 0.15750 Eigenvalues --- 0.16806 0.17564 0.17818 0.18321 0.18496 Eigenvalues --- 0.18677 0.19306 0.19602 0.19872 0.20117 Eigenvalues --- 0.20484 0.20591 0.21249 0.21778 0.22213 Eigenvalues --- 0.23054 0.24296 0.26073 0.26837 0.28277 Eigenvalues --- 0.29930 0.30114 0.30201 0.30620 0.31109 Eigenvalues --- 0.31431 0.31469 0.31730 0.32279 0.32450 Eigenvalues --- 0.32587 0.32838 0.33134 0.33578 0.33735 Eigenvalues --- 0.33793 0.34109 0.34235 0.34444 0.35103 Eigenvalues --- 0.35134 0.35663 0.36248 0.36404 0.37613 Eigenvalues --- 0.37681 0.38327 0.38333 0.38355 0.38404 Eigenvalues --- 0.38439 0.38497 0.38519 0.38540 0.38576 Eigenvalues --- 0.38617 0.38755 0.38961 0.39178 0.39289 Eigenvalues --- 0.39432 0.39515 0.39798 0.39986 0.40459 Eigenvalues --- 0.40722 0.41032 0.41187 0.41253 0.41318 Eigenvalues --- 0.41619 0.43877 0.44686 0.45831 0.47267 Eigenvalues --- 0.48448 0.49101 0.49772 0.51846 0.56232 Eigenvalues --- 0.57957 0.60159 0.61840 0.75965 0.83887 Eigenvalues --- 0.94612 2.11742 3.46843 24.160071000.00000 RFO step: Lambda=-1.61745358D-05. Quartic linear search produced a step of -0.15214. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.182 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.58051 0.00007 -0.00002 0.00017 0.00015 2.58066 r2 2.53536 0.00006 0.00003 -0.00023 -0.00020 2.53516 r3 2.53870 0.00000 -0.00004 0.00019 0.00016 2.53885 r4 2.57748 -0.00006 0.00002 -0.00017 -0.00015 2.57733 r5 2.64987 -0.00005 0.00003 -0.00019 -0.00017 2.64971 r6 2.89664 0.00016 0.00001 0.00004 0.00006 2.89670 r7 3.70364 0.00007 0.00001 0.00002 0.00003 3.70366 r8 3.58058 0.00003 -0.00001 -0.00008 -0.00010 3.58049 r9 3.55683 -0.00005 0.00000 -0.00009 -0.00009 3.55673 r10 3.55801 -0.00004 0.00000 0.00002 0.00002 3.55803 r11 3.69395 -0.00016 0.00003 -0.00012 -0.00010 3.69385 r12 3.55704 -0.00001 0.00000 -0.00004 -0.00004 3.55700 r13 3.57732 0.00001 -0.00001 -0.00006 -0.00007 3.57725 r14 3.56575 0.00000 -0.00002 0.00012 0.00009 3.56585 r15 2.82614 0.00000 0.00000 0.00000 0.00000 2.82614 r16 2.00612 -0.00012 -0.00002 -0.00007 -0.00009 2.00604 r17 2.01991 -0.00001 0.00001 -0.00005 -0.00004 2.01987 r18 2.02073 0.00001 -0.00001 0.00005 0.00005 2.02078 r19 2.00846 0.00001 -0.00001 0.00000 -0.00001 2.00846 r20 2.07548 -0.00002 0.00001 0.00000 0.00002 2.07550 r21 2.05864 -0.00001 0.00000 -0.00001 -0.00001 2.05863 r22 2.05262 -0.00004 0.00000 0.00001 0.00001 2.05264 r23 2.05573 0.00001 0.00000 -0.00001 0.00000 2.05572 r24 2.05727 0.00000 0.00000 0.00002 0.00002 2.05729 r25 2.05822 0.00002 0.00000 0.00000 0.00000 2.05822 r26 2.04370 0.00000 0.00000 0.00001 0.00000 2.04370 r27 2.05653 0.00000 0.00000 0.00000 -0.00001 2.05653 r28 2.04846 0.00004 0.00001 0.00003 0.00004 2.04850 r29 2.05715 0.00002 0.00000 -0.00001 -0.00001 2.05714 r30 2.05870 -0.00001 0.00000 0.00001 0.00000 2.05870 r31 2.04693 0.00004 0.00001 0.00003 0.00004 2.04697 r32 2.05313 0.00002 0.00000 -0.00002 -0.00002 2.05311 r33 2.05751 0.00000 0.00000 0.00002 0.00002 2.05753 r34 2.05776 -0.00001 0.00000 0.00001 0.00001 2.05778 r35 2.05093 0.00000 0.00000 -0.00005 -0.00005 2.05088 r36 2.05778 0.00000 0.00000 0.00000 0.00000 2.05779 r37 2.05105 0.00001 0.00000 -0.00002 -0.00002 2.05103 r38 2.05229 0.00003 0.00000 0.00002 0.00001 2.05231 r39 2.03685 0.00000 0.00001 -0.00006 -0.00005 2.03680 r40 2.04010 -0.00003 0.00000 -0.00004 -0.00003 2.04007 r41 2.03829 0.00003 -0.00001 0.00010 0.00009 2.03837 a1 2.12054 0.00033 0.00000 0.00000 0.00001 2.12055 a2 2.08022 0.00036 0.00000 0.00000 0.00000 2.08021 a3 2.12066 0.00010 0.00000 0.00000 0.00000 2.12066 a4 2.11936 0.00018 0.00000 0.00007 0.00007 2.11943 a5 2.13293 0.00036 0.00005 0.00009 0.00014 2.13307 a6 2.05867 0.00103 0.00017 0.00050 0.00067 2.05934 a7 2.03636 0.00059 0.00006 0.00043 0.00049 2.03685 a8 1.86658 -0.00002 0.00006 0.00028 0.00033 1.86691 a9 1.93224 -0.00026 0.00000 -0.00041 -0.00041 1.93183 a10 1.99181 0.00035 0.00004 0.00020 0.00023 1.99204 a11 1.97549 -0.00024 -0.00010 0.00027 0.00017 1.97566 a12 1.91043 -0.00011 0.00011 -0.00024 -0.00013 1.91031 a13 1.93534 -0.00023 0.00000 -0.00011 -0.00010 1.93524 a14 2.10874 0.00018 -0.00014 0.00087 0.00073 2.10947 a15 2.05528 -0.00002 0.00000 -0.00005 -0.00005 2.05523 a16 2.12200 -0.00001 0.00002 -0.00012 -0.00010 2.12190 a17 2.03871 -0.00002 0.00002 -0.00014 -0.00011 2.03860 a18 2.04862 -0.00002 0.00000 -0.00002 -0.00003 2.04860 a19 1.82672 0.00005 -0.00008 0.00006 -0.00001 1.82670 a20 1.84966 0.00001 0.00000 0.00010 0.00009 1.84976 a21 1.99471 0.00005 0.00004 -0.00025 -0.00022 1.99450 a22 1.98952 -0.00001 -0.00003 0.00009 0.00006 1.98959 a23 1.90232 -0.00006 -0.00007 -0.00026 -0.00033 1.90199 a24 1.92528 0.00000 0.00004 0.00022 0.00026 1.92554 a25 2.01263 0.00002 0.00002 -0.00001 0.00001 2.01264 a26 1.90496 0.00002 0.00001 0.00008 0.00008 1.90504 a27 1.99462 -0.00006 -0.00005 -0.00030 -0.00035 1.99427 a28 1.94023 -0.00004 0.00004 0.00023 0.00027 1.94050 a29 1.86787 0.00001 0.00001 0.00005 0.00006 1.86793 a30 2.01228 -0.00006 -0.00003 -0.00029 -0.00032 2.01197 a31 1.95570 -0.00002 0.00001 0.00018 0.00019 1.95589 a32 1.89766 0.00000 -0.00007 0.00018 0.00011 1.89776 a33 1.92499 0.00001 0.00011 -0.00064 -0.00053 1.92446 a34 2.03387 0.00003 -0.00004 0.00049 0.00046 2.03433 a35 1.89774 0.00001 -0.00006 0.00039 0.00032 1.89807 a36 2.00678 -0.00003 -0.00002 0.00043 0.00041 2.00719 a37 1.94417 -0.00002 0.00009 -0.00087 -0.00078 1.94339 a38 1.89924 0.00000 0.00001 -0.00008 -0.00007 1.89917 a39 1.90337 0.00001 0.00001 -0.00005 -0.00004 1.90334 a40 1.90107 0.00000 -0.00002 0.00012 0.00010 1.90117 d1 -0.01006 0.00030 -0.00003 -0.00013 -0.00016 -0.01021 d2 0.00931 0.00010 0.00000 -0.00009 -0.00009 0.00922 d3 -0.00003 0.00051 0.00001 0.00036 0.00037 0.00034 d4 3.12310 0.00029 -0.00009 0.00061 0.00052 3.12362 d6 5.68760 -0.00029 -0.00013 -0.00035 -0.00048 5.68713 d7 3.66861 -0.00015 -0.00010 -0.00086 -0.00097 3.66764 d8 1.51110 0.00012 -0.00005 -0.00048 -0.00052 1.51057 d10 3.26549 0.00015 0.00010 0.00063 0.00073 3.26622 d11 1.24622 0.00008 0.00002 0.00073 0.00075 1.24696 d12 5.38747 -0.00008 0.00002 0.00034 0.00036 5.38783 d13 3.11120 0.00012 -0.00012 0.00116 0.00104 3.11224 d14 3.12114 -0.00005 -0.00002 -0.00013 -0.00015 3.12099 d15 3.14411 -0.00001 -0.00001 0.00018 0.00018 3.14429 d16 3.15319 -0.00002 0.00003 -0.00016 -0.00013 3.15306 d17 3.15264 -0.00006 0.00006 -0.00019 -0.00013 3.15251 d18 4.86586 -0.00022 -0.00015 -0.00043 -0.00058 4.86528 d19 3.32550 -0.00004 -0.00016 -0.00109 -0.00125 3.32425 d20 1.28675 0.00009 -0.00017 -0.00102 -0.00119 1.28556 d21 5.35748 -0.00007 -0.00018 -0.00094 -0.00112 5.35636 d22 3.19162 0.00002 0.00002 0.00093 0.00094 3.19257 d23 1.14923 0.00000 0.00004 0.00097 0.00101 1.15024 d24 5.29782 -0.00008 -0.00004 0.00070 0.00066 5.29848 d25 3.18535 0.00000 -0.00004 0.00342 0.00338 3.18872 d26 1.09161 0.00000 -0.00002 0.00361 0.00359 1.09520 d27 5.24208 0.00003 -0.00001 0.00374 0.00373 5.24581 d28 3.11532 -0.00003 -0.00020 -0.00071 -0.00091 3.11441 d29 1.03999 0.00001 -0.00018 -0.00050 -0.00068 1.03931 d30 5.15243 0.00003 -0.00017 -0.00047 -0.00064 5.15179 d31 3.01328 -0.00004 -0.00105 0.00802 0.00697 3.02025 d32 0.97465 -0.00005 -0.00107 0.00835 0.00728 0.98193 d33 5.11998 0.00002 -0.00119 0.00884 0.00765 5.12763 d34 3.00464 0.00001 0.00173 -0.01436 -0.01264 2.99200 d35 0.90811 -0.00002 0.00185 -0.01530 -0.01345 0.89466 d36 5.05728 0.00000 0.00175 -0.01472 -0.01297 5.04431 d37 0.33922 -0.00009 0.00413 -0.02344 -0.01931 0.31991 d38 4.52582 0.00001 0.00403 -0.02270 -0.01867 4.50715 d39 2.41956 0.00003 0.00411 -0.02310 -0.01899 2.40056 d5 6.84511 0.00025 -0.00016 0.00024 0.00008 6.84520 d9 2.87979 0.00833 0.00000 0.00000 0.00000 2.87979 Item Value Threshold Converged? Maximum Force 0.001034 0.002500 YES RMS Force 0.000160 0.001667 YES Maximum Displacement 0.019308 0.010000 NO RMS Displacement 0.003879 0.006667 YES Predicted change in Energy=-2.909828D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.365625( 1) 3 3 N 2 1.341550( 2) 1 121.499( 42) 4 4 C 3 1.343503( 3) 2 119.187( 43) 1 -0.585( 82) 0 5 5 C 4 1.363863( 4) 3 121.505( 44) 2 0.529( 83) 0 6 6 C 1 1.402165( 5) 2 121.434( 45) 3 0.019( 84) 0 7 7 C 6 1.532865( 6) 1 122.216( 46) 2 178.970( 85) 0 8 8 Si 7 1.959895( 7) 6 117.991( 47) 1 392.201( 86) 0 9 9 C 8 1.894712( 8) 7 116.703( 48) 6 325.848( 87) 0 10 10 C 8 1.882142( 9) 7 106.966( 49) 6 210.140( 88) 0 11 11 C 8 1.882827( 10) 7 110.686( 50) 6 86.549( 89) 0 12 12 Si 7 1.954701( 11) 6 114.136( 51) 1 165.000( 90) 0 13 13 C 12 1.882283( 12) 7 113.197( 52) 6 187.141( 91) 0 14 14 C 12 1.893000( 13) 7 109.452( 53) 6 71.446( 92) 0 15 15 C 12 1.886965( 14) 7 110.881( 54) 6 308.700( 93) 0 16 16 C 3 1.495530( 15) 2 120.864( 55) 1 178.318( 94) 0 17 17 H 1 1.061550( 16) 2 117.756( 56) 3 178.819( 95) 0 18 18 H 2 1.068867( 17) 1 121.576( 57) 6 180.154( 96) 0 19 19 H 4 1.069350( 18) 3 116.803( 58) 2 180.657( 97) 0 20 20 H 5 1.062830( 19) 4 117.376( 59) 3 180.626( 98) 0 21 21 H 7 1.098306( 20) 6 104.662( 60) 1 278.760( 99) 0 22 22 H 9 1.089382( 21) 8 105.983( 61) 7 190.466(100) 0 23 23 H 9 1.086209( 22) 8 114.276( 62) 7 73.657(101) 0 24 24 H 9 1.087842( 23) 8 113.995( 63) 7 306.897(102) 0 25 25 H 10 1.088671( 24) 8 108.976( 64) 7 182.921(103) 0 26 26 H 10 1.089162( 25) 8 110.325( 65) 7 65.904(104) 0 27 27 H 10 1.081480( 26) 8 115.316( 66) 7 303.581(105) 0 28 28 H 11 1.088267( 27) 8 109.151( 67) 7 182.700(106) 0 29 29 H 11 1.084018( 28) 8 114.263( 68) 7 62.751(107) 0 30 30 H 11 1.088593( 29) 8 111.182( 69) 7 300.563(108) 0 31 31 H 13 1.089419( 30) 12 107.025( 70) 7 178.442(109) 0 32 32 H 13 1.083207( 31) 12 115.277( 71) 7 59.548(110) 0 33 33 H 13 1.086458( 32) 12 112.064( 72) 7 295.176(111) 0 34 34 H 14 1.088798( 33) 12 108.734( 73) 7 173.047(112) 0 35 35 H 14 1.088928( 34) 12 110.263( 74) 7 56.260(113) 0 36 36 H 14 1.085278( 35) 12 116.559( 75) 7 293.791(114) 0 37 37 H 15 1.088935( 36) 12 108.751( 76) 7 171.429(115) 0 38 38 H 15 1.085360( 37) 12 115.004( 77) 7 51.260(116) 0 39 39 H 15 1.086035( 38) 12 111.348( 78) 7 289.018(117) 0 40 40 H 16 1.077826( 39) 3 108.814( 79) 2 18.329(118) 0 41 41 H 16 1.079556( 40) 3 109.053( 80) 2 258.241(119) 0 42 42 H 16 1.078661( 41) 3 108.929( 81) 2 137.542(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.365625 3 7 0 1.143877 0.000000 2.066554 4 6 0 2.315312 -0.011981 1.408833 5 6 0 2.367503 -0.013403 0.045969 6 6 0 1.196382 -0.000402 -0.731258 7 6 0 1.217387 -0.023718 -2.263801 8 14 0 -0.242573 0.870833 -3.217470 9 6 0 -1.952179 0.814775 -2.402587 10 6 0 -0.485844 -0.052218 -4.839584 11 6 0 0.141750 2.698180 -3.458586 12 14 0 2.946975 0.441668 -3.046616 13 6 0 2.890643 0.613628 -4.920181 14 6 0 4.174118 -0.968382 -2.747744 15 6 0 3.594484 2.063309 -2.331318 16 6 0 1.127603 0.037678 3.561521 17 1 0 -0.939205 -0.019355 -0.494376 18 1 0 -0.910617 -0.002148 1.925313 19 1 0 3.202976 -0.022472 2.005030 20 1 0 3.329112 -0.033487 -0.406261 21 1 0 1.068893 -1.079422 -2.527838 22 1 0 -2.652899 1.185680 -3.149697 23 1 0 -2.055790 1.462788 -1.537027 24 1 0 -2.286450 -0.187686 -2.144255 25 1 0 -1.257148 0.450405 -5.420672 26 1 0 -0.842499 -1.063628 -4.649524 27 1 0 0.392357 -0.124833 -5.466553 28 1 0 -0.703613 3.179445 -3.946511 29 1 0 1.016462 2.892700 -4.068616 30 1 0 0.286188 3.199184 -2.502988 31 1 0 3.890690 0.899225 -5.244484 32 1 0 2.208454 1.366823 -5.295219 33 1 0 2.659273 -0.328300 -5.409702 34 1 0 5.092439 -0.754006 -3.291997 35 1 0 3.781189 -1.901571 -3.148407 36 1 0 4.456454 -1.155567 -1.716688 37 1 0 4.618196 2.211914 -2.671479 38 1 0 3.606270 2.114223 -1.247217 39 1 0 3.016501 2.911108 -2.687189 40 1 0 0.150598 -0.259687 3.906114 41 1 0 1.347010 1.041994 3.891145 42 1 0 1.865872 -0.653315 3.937016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365625 0.000000 3 N 2.362012 1.341550 0.000000 4 C 2.710281 2.315746 1.343503 0.000000 5 C 2.367987 2.710487 2.362245 1.363863 0.000000 6 C 1.402165 2.414176 2.798304 2.414979 1.405622 7 C 2.570484 3.828228 4.331044 3.833252 2.580293 8 Si 3.342051 4.671398 5.531863 5.359553 4.271347 9 C 3.201138 4.321375 5.497512 5.781170 5.033980 10 C 4.864190 6.224419 7.096017 6.847686 5.657890 11 C 4.388859 5.529311 6.229896 5.980059 4.958686 12 Si 4.261643 5.324246 5.439737 4.522811 3.179144 13 C 5.739384 6.945769 7.227876 6.385828 5.032841 14 C 5.090297 5.939767 5.770406 4.652633 3.461312 15 C 4.755271 5.553823 5.440955 4.464508 3.386696 16 C 3.735952 2.468778 1.495530 2.459103 3.728145 17 H 1.061550 2.083767 3.301207 3.770164 3.350571 18 H 2.129802 1.068867 2.059345 3.267027 3.778641 19 H 3.778850 3.266252 2.060140 1.069350 2.129793 20 H 3.353976 3.771431 3.300180 2.079139 1.062830 21 H 2.949178 4.179323 4.720087 4.265017 3.073641 22 H 4.285359 5.369529 6.559773 6.848190 6.070792 23 H 2.954399 3.845960 5.036210 5.473533 4.924483 24 H 3.140209 4.193130 5.434454 5.816487 5.146527 25 H 5.582739 6.916438 7.875681 7.721296 6.575514 26 H 4.843468 6.166289 7.083974 6.912410 5.784007 27 H 5.482037 6.844573 7.571530 7.140127 5.856749 28 H 5.116531 6.230789 7.048336 6.926674 5.963718 29 H 5.094560 6.239542 6.784118 6.334558 5.215415 30 H 4.072055 5.028206 5.643680 5.452639 4.598888 31 H 6.591714 7.722670 7.861607 6.897735 5.580492 32 H 5.897866 7.149288 7.562885 6.845205 5.518932 33 H 6.036919 7.285916 7.635353 6.834529 5.472535 34 H 6.110540 6.942255 6.698786 5.510067 4.372161 35 H 5.275019 6.187879 6.145503 5.146628 3.970860 36 H 4.913485 5.540394 5.159595 3.957418 2.962299 37 H 5.775560 6.520622 6.277930 5.186321 4.171592 38 H 4.362416 4.929713 4.638361 3.638944 2.780947 39 H 4.979439 5.830878 5.880420 5.080700 4.055135 40 H 3.917632 2.558163 2.106661 3.314175 4.458255 41 H 4.247493 3.046053 2.110959 2.865370 4.115901 42 H 4.405496 3.243509 2.108726 2.646699 3.975093 6 7 8 9 10 6 C 0.000000 7 C 1.532865 0.000000 8 Si 3.001815 1.959895 0.000000 9 C 3.656678 3.281536 1.894712 0.000000 10 C 4.439698 3.088116 1.882142 2.973344 0.000000 11 C 3.979059 3.161208 1.882827 3.007804 3.140974 12 Si 2.936134 1.954701 3.222823 4.955370 3.904216 13 C 4.560113 3.203490 3.575250 5.461837 3.442456 14 C 3.724260 3.141473 4.807340 6.389860 5.189451 15 C 3.545418 3.163990 4.114641 5.685894 5.236022 16 C 4.293499 5.826338 6.966078 6.757182 8.555107 17 H 2.148769 2.789584 2.948385 2.315849 4.368919 18 H 3.390695 4.698674 5.258954 4.525807 6.778404 19 H 3.393255 4.708024 6.320151 6.834010 7.775411 20 H 2.157604 2.812460 4.634395 5.709369 5.848811 21 H 2.099581 1.098306 2.449292 3.567989 2.969263 22 H 4.698149 4.150490 2.431747 1.089382 3.014007 23 H 3.656065 3.667641 2.542058 1.086209 3.958139 24 H 3.763211 3.509708 2.539624 1.087842 3.244277 25 H 5.311652 4.039053 2.461752 3.118441 1.088671 26 H 4.543159 3.319068 2.480490 3.131855 1.089162 27 H 4.804681 3.308854 2.540248 3.970844 1.081480 28 H 4.905025 4.096585 2.464497 3.087763 3.359858 29 H 4.420449 3.435581 2.529340 3.988264 3.394681 30 H 3.768930 3.363249 2.492246 3.271968 4.077662 31 H 5.332714 4.108874 4.603635 6.497895 4.497025 32 H 4.870661 3.479269 3.251243 5.097347 3.079046 33 H 4.912780 3.473975 3.829427 5.622709 3.208273 34 H 4.722771 4.075112 5.577455 7.271779 5.831361 35 H 4.017248 3.298778 4.886886 6.387980 4.948510 36 H 3.596324 3.474474 5.332869 6.739680 5.949468 37 H 4.513049 4.090203 5.071852 6.722658 5.989841 38 H 3.247370 3.363183 4.499056 5.824071 5.860373 39 H 3.951632 3.468324 3.881427 5.400314 5.067595 40 H 4.760893 6.265906 7.223442 6.736159 8.771279 41 H 4.740874 6.247872 7.286184 7.109665 8.987896 42 H 4.761018 6.266343 7.612834 7.544757 9.106074 11 12 13 14 15 11 C 0.000000 12 Si 3.623652 0.000000 13 C 3.746736 1.882283 0.000000 14 C 5.496269 1.893000 2.978179 0.000000 15 C 3.687163 1.886965 3.049455 3.114568 0.000000 16 C 7.571795 6.865915 8.682125 7.078152 6.701808 17 H 4.164133 4.672137 5.886948 5.667839 5.316595 18 H 6.114377 6.308570 7.854268 6.973206 6.533066 19 H 6.828188 5.079379 6.961374 4.942340 4.827802 20 H 5.190180 2.709847 4.581100 2.659061 2.858814 21 H 3.999520 2.471849 3.450868 3.114982 4.036581 22 H 3.192668 5.650023 5.847453 7.170057 6.361585 23 H 3.169820 5.324396 6.052603 6.796189 5.737344 24 H 3.993976 5.347811 5.928757 6.535490 6.299790 25 H 3.295328 4.828133 4.181065 6.217408 5.973601 26 H 4.066728 4.381249 4.101559 5.365845 5.902426 27 H 3.473347 3.564139 2.661818 4.733415 4.987111 28 H 1.088267 4.651024 4.522181 6.514121 4.725278 29 H 1.084018 3.283126 3.071137 5.159792 3.217498 30 H 1.088593 3.870298 4.394440 5.704780 3.502072 31 H 4.525508 2.435279 1.089419 3.130815 3.151090 32 H 3.068713 2.541169 1.083207 3.975758 3.345278 33 H 4.393673 2.501960 1.086458 3.128975 4.008848 34 H 6.037770 2.468373 3.060934 1.088798 3.332272 35 H 5.873622 2.489386 3.202886 1.088928 4.052501 36 H 6.041709 2.568734 3.980475 1.085278 3.388498 37 H 4.571058 2.463225 3.255092 3.212056 1.088935 38 H 4.151393 2.543609 4.031696 3.475124 1.085360 39 H 2.984055 2.496428 3.206323 4.048974 1.086035 40 H 7.936489 7.526757 9.282995 7.807995 7.494145 41 H 7.629819 7.145124 8.955767 7.490594 6.694271 42 H 8.300605 7.151146 9.005844 7.079074 7.046996 16 17 18 19 20 16 C 0.000000 17 H 4.552499 0.000000 18 H 2.614020 2.419918 0.000000 19 H 2.594890 4.837841 4.114415 0.000000 20 H 4.538172 4.269250 4.838649 2.414614 0.000000 21 H 6.191257 3.048143 4.990945 5.120386 3.271645 22 H 7.787846 3.382246 5.495654 7.894436 6.693076 23 H 6.177387 2.128528 3.930045 6.512049 5.702161 24 H 6.653002 2.136705 4.299852 6.883144 5.880386 25 H 9.302536 4.958847 7.368065 8.675101 6.812654 26 H 8.515599 4.285454 6.660319 7.857033 6.038941 27 H 9.059421 5.148469 7.506828 7.983396 5.851446 28 H 8.342338 4.712225 6.681594 7.806059 6.254532 29 H 8.147545 5.007983 6.929715 7.082955 5.227213 30 H 6.890673 3.986867 5.593811 6.261705 4.909767 31 H 9.269447 6.836316 8.675887 7.340159 4.959206 32 H 9.020904 5.905705 7.983656 7.497523 5.207557 33 H 9.108392 6.099584 8.164125 7.440928 5.056681 34 H 7.957223 6.689330 7.988885 5.671306 3.457736 35 H 7.471636 5.733127 7.166832 5.515729 3.348652 36 H 6.353312 5.647846 6.587867 4.087334 2.060869 37 H 7.467384 6.372052 7.523320 5.372622 3.440171 38 H 5.794807 5.077428 5.911534 3.912189 2.323076 39 H 7.132385 5.389217 6.721941 5.536929 3.737780 40 H 1.077826 4.539795 2.261875 3.603804 5.361968 41 H 1.079556 5.058264 3.170427 2.852214 4.853152 42 H 1.078661 5.282764 3.489965 2.432772 4.624859 21 22 23 24 25 21 H 0.000000 22 H 4.401037 0.000000 23 H 4.148275 1.741848 0.000000 24 H 3.492944 1.741072 1.773695 0.000000 25 H 4.014888 2.765153 4.092120 3.493069 0.000000 26 H 2.855734 3.253677 4.188375 3.021364 1.748971 27 H 3.163065 4.044607 4.894399 4.268211 1.747534 28 H 4.826216 2.899952 3.252831 4.134134 3.150747 29 H 4.260809 4.150004 4.229932 4.909294 3.600300 30 H 4.349680 3.620865 3.071321 4.268260 4.295410 31 H 4.388365 6.876681 7.030183 6.996418 5.170370 32 H 3.865373 5.316844 5.684804 5.705194 3.586915 33 H 3.376186 5.968159 6.359043 5.928161 3.993101 34 H 4.108376 7.985793 7.687085 7.489061 6.804346 35 H 2.901307 7.136428 6.927177 6.384510 6.006648 36 H 3.484155 7.620882 7.021209 6.825421 6.995992 37 H 4.842631 7.358714 6.811040 7.328724 6.721656 38 H 4.275236 6.607482 5.706775 6.389649 6.621092 39 H 4.443298 5.944166 5.398948 6.165922 5.638357 40 H 6.550647 7.728722 6.120690 6.523140 9.459118 41 H 6.766173 8.098974 6.420371 7.151238 9.687185 42 H 6.527717 8.603644 7.058503 7.378377 9.926620 26 27 28 29 30 26 H 0.000000 27 H 1.753209 0.000000 28 H 4.303159 3.798675 0.000000 29 H 4.409730 3.383672 1.748082 0.000000 30 H 4.904397 4.454557 1.750387 1.754543 0.000000 31 H 5.158474 3.651896 5.290724 3.690230 5.079178 32 H 3.953774 2.356396 3.685749 2.292095 3.853467 33 H 3.658003 2.276738 5.074860 3.856446 5.150113 34 H 6.096084 5.216831 7.035243 5.524056 6.272981 35 H 4.932950 4.473788 6.824012 5.610306 6.216856 36 H 6.057135 5.625014 7.098643 5.809782 6.080563 37 H 6.667910 5.579475 5.557291 3.922748 4.446278 38 H 6.439408 5.757205 5.195766 3.908123 3.711745 39 H 5.877173 4.881386 3.936642 2.430809 2.751641 40 H 8.650520 9.376754 8.615162 8.618792 7.284145 41 H 9.064801 9.478362 8.378699 8.178763 6.831087 42 H 9.012896 9.532977 9.134676 8.796923 7.668820 31 32 33 34 35 31 H 0.000000 32 H 1.746751 0.000000 33 H 1.746569 1.757779 0.000000 34 H 2.826585 4.102217 3.253644 0.000000 35 H 3.499998 4.214818 2.974447 1.748399 0.000000 36 H 4.121602 4.921569 4.189581 1.745659 1.749950 37 H 2.978721 3.661291 4.217574 3.067023 4.224784 38 H 4.187513 4.347277 4.918232 3.823161 4.446540 39 H 3.369219 3.136810 4.246581 4.255393 4.894828 40 H 9.953131 9.567907 9.647932 8.745224 8.102052 41 H 9.484219 9.232382 9.492391 8.297673 8.009063 42 H 9.529440 9.456875 9.385961 7.917039 7.445120 36 37 38 39 40 36 H 0.000000 37 H 3.503956 0.000000 38 H 3.410973 1.749874 0.000000 39 H 4.421898 1.747726 1.748249 0.000000 40 H 7.138550 8.326642 6.643338 7.857416 0.000000 41 H 6.778326 7.425456 5.714603 7.039550 1.768050 42 H 6.239210 7.710838 6.128990 7.609806 1.760131 41 42 41 H 0.000000 42 H 1.773526 0.000000 Interatomic angles: C1-C2-N3=121.4985 C2-N3-C4=119.1874 N3-C4-C5=121.505 C2-C1-C6=121.4343 C1-C6-C7=122.2156 C6-C7-Si8=117.9914 C7-Si8-C9=116.7028 C7-Si8-C10=106.966 C9-Si8-C10=103.8588 C7-Si8-C11=110.6856 C9-Si8-C11=105.5435 C10-Si8-C11=113.0784 C6-C7-Si12=114.1356 Si8-C7-Si12=110.8296 C7-Si12-C13=113.1969 C7-Si12-C14=109.4524 C13-Si12-C14=104.1583 C7-Si12-C15=110.881 C13-Si12-C15=108.0035 C14-Si12-C15=110.9678 C2-N3-C16=120.864 C4-N3-C16=119.9395 C2-C1-H17=117.7562 C6-C1-H17=120.7984 C1-C2-H18=121.5758 N3-C2-H18=116.9255 N3-C4-H19=116.8031 C5-C4-H19=121.6917 C4-C5-H20=117.3759 C6-C7-H21=104.6623 Si8-C7-H21=102.7696 Si12-C7-H21=104.6081 Si8-C9-H22=105.9833 Si8-C9-H23=114.2762 H22-C9-H23=106.3809 Si8-C9-H24=113.9949 H22-C9-H24=106.1982 H23-C9-H24=109.3426 Si8-C10-H25=108.9757 Si8-C10-H26=110.3251 H25-C10-H26=106.8502 Si8-C10-H27=115.316 H25-C10-H27=107.2701 H26-C10-H27=107.7414 Si8-C11-H28=109.1508 Si8-C11-H29=114.2632 H28-C11-H29=107.1663 Si8-C11-H30=111.1824 H28-C11-H30=107.0445 H29-C11-H30=107.7189 Si12-C13-H31=107.0247 Si12-C13-H32=115.2772 H31-C13-H32=107.0237 Si12-C13-H33=112.0644 H31-C13-H33=106.7767 H32-C13-H33=108.2233 Si12-C14-H34=108.7339 Si12-C14-H35=110.2633 H34-C14-H35=106.8072 Si12-C14-H36=116.5585 H34-C14-H36=106.824 H35-C14-H36=107.195 Si12-C15-H37=108.7513 Si12-C15-H38=115.0035 H37-C15-H38=107.1819 Si12-C15-H39=111.3482 H37-C15-H39=106.9434 H38-C15-H39=107.2451 N3-C16-H40=108.8144 N3-C16-H41=109.0531 H40-C16-H41=110.0765 N3-C16-H42=108.9288 H40-C16-H42=109.413 H41-C16-H42=110.5217 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.722856 1.212318 -0.389903 2 6 0 -3.076932 1.196314 -0.213397 3 7 0 -3.741890 0.051742 0.004641 4 6 0 -3.060487 -1.105649 0.038339 5 6 0 -1.707960 -1.141688 -0.133396 6 6 0 -0.966412 0.032323 -0.351520 7 6 0 0.550760 0.026762 -0.570234 8 14 0 1.571711 1.590159 0.025278 9 6 0 0.711693 3.272596 -0.115109 10 6 0 3.056403 1.745737 -1.120996 11 6 0 2.053125 1.419262 1.837478 12 14 0 1.431527 -1.629292 -0.020151 13 6 0 3.309623 -1.531794 -0.099146 14 6 0 0.988204 -3.012429 -1.234171 15 6 0 0.945385 -2.096278 1.742298 16 6 0 -5.219853 0.054681 0.233176 17 1 0 -1.259788 2.148940 -0.577512 18 1 0 -3.656075 2.094142 -0.244630 19 1 0 -3.629662 -1.995660 0.203958 20 1 0 -1.236850 -2.093964 -0.104499 21 1 0 0.674490 0.057165 -1.661125 22 1 0 1.481221 4.019699 0.075723 23 1 0 -0.066910 3.439169 0.623729 24 1 0 0.319360 3.487497 -1.106721 25 1 0 3.676199 2.576013 -0.786783 26 1 0 2.730039 1.982655 -2.132743 27 1 0 3.691905 0.872387 -1.175737 28 1 0 2.575888 2.319586 2.154435 29 1 0 2.705692 0.579597 2.047754 30 1 0 1.173078 1.321622 2.470736 31 1 0 3.693747 -2.488948 0.251765 32 1 0 3.759299 -0.763931 0.518524 33 1 0 3.669215 -1.403462 -1.116307 34 1 0 1.579219 -3.893926 -0.990970 35 1 0 1.256557 -2.723646 -2.249236 36 1 0 -0.050507 -3.326306 -1.253891 37 1 0 1.328443 -3.092354 1.958814 38 1 0 -0.122767 -2.114894 1.933897 39 1 0 1.390817 -1.421389 2.467272 40 1 0 -5.624985 0.987365 -0.124141 41 1 0 -5.413284 -0.052790 1.289811 42 1 0 -5.660603 -0.761817 -0.316897 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5632672 0.3008259 0.2260126 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1418.7804784187 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -1133.65630052 A.U. after 9 cycles Convg = 0.5003D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000048359 -0.003634749 0.000044889 2 6 0.000016096 -0.000032934 0.000004722 3 7 -0.000065566 0.000117853 -0.000007453 4 6 0.000012825 -0.000013034 -0.000000272 5 6 0.000002018 0.000009885 0.000016458 6 6 0.000335379 0.004097584 -0.000041634 7 6 -0.001092288 0.001881386 -0.000109790 8 14 -0.000033642 0.000048382 -0.000011390 9 6 -0.000011135 -0.000012004 0.000023994 10 6 0.000072152 -0.000033899 0.000013294 11 6 0.000021140 -0.000021434 0.000003562 12 14 0.000653405 -0.002420544 0.000080171 13 6 0.000015017 0.000012989 -0.000013679 14 6 -0.000020107 -0.000016512 -0.000019636 15 6 -0.000004404 0.000005610 0.000009765 16 6 0.000035399 -0.000067594 0.000003971 17 1 0.000004972 0.000011797 -0.000010849 18 1 0.000004048 0.000004467 -0.000008851 19 1 0.000003810 0.000010892 0.000008218 20 1 0.000034182 0.000031880 -0.000014433 21 1 0.000073993 0.000007454 -0.000016219 22 1 0.000009640 0.000013327 0.000008627 23 1 -0.000044827 -0.000008271 -0.000043059 24 1 0.000002787 -0.000019213 -0.000001952 25 1 0.000002718 0.000016234 0.000018150 26 1 -0.000002697 -0.000011411 0.000010261 27 1 -0.000057145 0.000016290 -0.000014250 28 1 0.000007322 0.000006670 0.000000586 29 1 0.000028222 -0.000005080 -0.000008758 30 1 0.000001230 -0.000010741 0.000030509 31 1 -0.000004018 -0.000000554 0.000001542 32 1 0.000009799 0.000010833 0.000009456 33 1 0.000001817 -0.000011515 0.000002973 34 1 -0.000005663 -0.000009660 -0.000019169 35 1 -0.000006362 -0.000002145 0.000029867 36 1 -0.000004189 0.000000108 0.000018641 37 1 -0.000006095 0.000011170 -0.000001974 38 1 -0.000014821 -0.000015712 0.000015803 39 1 -0.000026457 0.000021714 -0.000013063 40 1 -0.000012399 0.000034433 0.000002642 41 1 -0.000001966 -0.000019659 -0.000004512 42 1 0.000017451 -0.000004291 0.000002840 ------------------------------------------------------------------- Cartesian Forces: Max 0.004097584 RMS 0.000571990 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000003( 1) 3 N 2 0.000026( 2) 1 0.000061( 42) 4 C 3 0.000041( 3) 2 0.000194( 43) 1 0.000236( 82) 0 5 C 4 -0.000001( 4) 3 0.000095( 44) 2 0.000088( 83) 0 6 C 1 -0.000066( 5) 2 -0.000023( 45) 3 0.000308( 84) 0 7 C 6 -0.000002( 6) 1 0.000072( 46) 2 0.000155( 85) 0 8 Si 7 -0.000021( 7) 6 0.000009( 47) 1 0.000043( 86) 0 9 C 8 0.000035( 8) 7 0.000091( 48) 6 -0.000180( 87) 0 10 C 8 -0.000019( 9) 7 0.000010( 49) 6 0.000061( 88) 0 11 C 8 -0.000021( 10) 7 -0.000298( 50) 6 0.000003( 89) 0 12 Si 7 -0.000095( 11) 6 -0.000235( 51) 1 0.008364( 90) 0 13 C 12 0.000000( 12) 7 0.000086( 52) 6 0.000035( 91) 0 14 C 12 -0.000001( 13) 7 -0.000184( 53) 6 -0.000002( 92) 0 15 C 12 0.000006( 14) 7 -0.000235( 54) 6 -0.000085( 93) 0 16 C 3 0.000003( 15) 2 0.000118( 55) 1 0.000089( 94) 0 17 H 1 0.000000( 16) 2 0.000024( 56) 3 0.000021( 95) 0 18 H 2 -0.000008( 17) 1 -0.000011( 57) 6 -0.000008( 96) 0 19 H 4 0.000008( 18) 3 -0.000010( 58) 2 -0.000020( 97) 0 20 H 5 0.000036( 19) 4 -0.000002( 59) 3 -0.000058( 98) 0 21 H 7 -0.000013( 20) 6 0.000044( 60) 1 -0.000144( 99) 0 22 H 9 -0.000008( 21) 8 -0.000007( 61) 7 -0.000033( 100) 0 23 H 9 -0.000035( 22) 8 0.000082( 62) 7 0.000062( 101) 0 24 H 9 0.000016( 23) 8 -0.000021( 63) 7 -0.000004( 102) 0 25 H 10 -0.000004( 24) 8 -0.000049( 64) 7 0.000007( 103) 0 26 H 10 0.000013( 25) 8 -0.000016( 65) 7 -0.000003( 104) 0 27 H 10 -0.000039( 26) 8 0.000064( 66) 7 -0.000064( 105) 0 28 H 11 -0.000003( 27) 8 0.000019( 67) 7 -0.000002( 106) 0 29 H 11 0.000027( 28) 8 -0.000020( 68) 7 -0.000017( 107) 0 30 H 11 0.000022( 29) 8 -0.000049( 69) 7 0.000004( 108) 0 31 H 13 -0.000004( 30) 12 0.000000( 70) 7 -0.000001( 109) 0 32 H 13 -0.000002( 31) 12 -0.000018( 71) 7 0.000028( 110) 0 33 H 13 0.000008( 32) 12 -0.000016( 72) 7 -0.000008( 111) 0 34 H 14 0.000003( 33) 12 -0.000001( 73) 7 -0.000043( 112) 0 35 H 14 -0.000007( 34) 12 0.000010( 74) 7 -0.000057( 113) 0 36 H 14 0.000017( 35) 12 -0.000017( 75) 7 0.000009( 114) 0 37 H 15 -0.000004( 36) 12 0.000017( 76) 7 0.000018( 115) 0 38 H 15 0.000015( 37) 12 -0.000043( 77) 7 -0.000014( 116) 0 39 H 15 0.000035( 38) 12 -0.000018( 78) 7 0.000008( 117) 0 40 H 16 0.000003( 39) 3 0.000006( 79) 2 -0.000070( 118) 0 41 H 16 -0.000020( 40) 3 0.000003( 80) 2 -0.000004( 119) 0 42 H 16 0.000016( 41) 3 -0.000005( 81) 2 0.000017( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.008364333 RMS 0.000767109 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 42 out of a maximum of 130 on scan point 7 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 33 34 36 35 38 37 39 40 41 42 Trust test= 6.97D-01 RLast= 4.25D-02 DXMaxT set to 5.00D-02 Eigenvalues --- -0.00035 0.00096 0.00164 0.00252 0.00419 Eigenvalues --- 0.00735 0.00945 0.02209 0.03580 0.03964 Eigenvalues --- 0.04208 0.06996 0.07565 0.07656 0.07772 Eigenvalues --- 0.07854 0.07999 0.08084 0.08113 0.08273 Eigenvalues --- 0.08439 0.08661 0.08725 0.09214 0.09537 Eigenvalues --- 0.09719 0.10691 0.12977 0.13306 0.15750 Eigenvalues --- 0.16806 0.17564 0.17818 0.18321 0.18496 Eigenvalues --- 0.18677 0.19306 0.19601 0.19872 0.20118 Eigenvalues --- 0.20484 0.20591 0.21249 0.21778 0.22213 Eigenvalues --- 0.23055 0.24296 0.26077 0.26839 0.28277 Eigenvalues --- 0.29930 0.30114 0.30201 0.30620 0.31109 Eigenvalues --- 0.31432 0.31469 0.31730 0.32280 0.32450 Eigenvalues --- 0.32588 0.32839 0.33135 0.33579 0.33735 Eigenvalues --- 0.33796 0.34109 0.34235 0.34444 0.35102 Eigenvalues --- 0.35134 0.35667 0.36249 0.36404 0.37613 Eigenvalues --- 0.37682 0.38328 0.38333 0.38355 0.38404 Eigenvalues --- 0.38439 0.38497 0.38519 0.38540 0.38576 Eigenvalues --- 0.38617 0.38755 0.38962 0.39179 0.39289 Eigenvalues --- 0.39433 0.39515 0.39798 0.39987 0.40461 Eigenvalues --- 0.40722 0.41034 0.41187 0.41253 0.41318 Eigenvalues --- 0.41619 0.43877 0.44687 0.45832 0.47267 Eigenvalues --- 0.48450 0.49102 0.49778 0.51846 0.56232 Eigenvalues --- 0.57957 0.60158 0.61840 0.75964 0.83888 Eigenvalues --- 0.94759 2.11744 3.46843 24.160081000.00000 RFO step: Lambda=-3.57132817D-04. Quartic linear search produced a step of 0.34826. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.58066 0.00000 0.00005 0.00016 0.00021 2.58087 r2 2.53516 0.00003 -0.00007 -0.00021 -0.00028 2.53489 r3 2.53885 0.00004 0.00005 0.00024 0.00030 2.53915 r4 2.57733 0.00000 -0.00005 -0.00015 -0.00021 2.57712 r5 2.64971 -0.00007 -0.00006 -0.00020 -0.00026 2.64945 r6 2.89670 0.00000 0.00002 -0.00015 -0.00013 2.89657 r7 3.70366 -0.00002 0.00001 -0.00009 -0.00008 3.70358 r8 3.58049 0.00003 -0.00003 -0.00003 -0.00006 3.58042 r9 3.55673 -0.00002 -0.00003 0.00010 0.00007 3.55680 r10 3.55803 -0.00002 0.00001 0.00002 0.00002 3.55805 r11 3.69385 -0.00009 -0.00003 -0.00005 -0.00008 3.69377 r12 3.55700 0.00000 -0.00002 0.00003 0.00001 3.55701 r13 3.57725 0.00000 -0.00003 0.00011 0.00008 3.57733 r14 3.56585 0.00001 0.00003 0.00009 0.00012 3.56597 r15 2.82614 0.00000 0.00000 0.00000 0.00000 2.82614 r16 2.00604 0.00000 -0.00003 0.00010 0.00007 2.00611 r17 2.01987 -0.00001 -0.00001 -0.00005 -0.00006 2.01981 r18 2.02078 0.00001 0.00002 0.00005 0.00007 2.02085 r19 2.00846 0.00004 0.00000 0.00007 0.00007 2.00853 r20 2.07550 -0.00001 0.00001 -0.00008 -0.00007 2.07542 r21 2.05863 -0.00001 0.00000 0.00001 0.00001 2.05865 r22 2.05264 -0.00003 0.00000 0.00000 0.00001 2.05264 r23 2.05572 0.00002 0.00000 -0.00001 -0.00001 2.05572 r24 2.05729 0.00000 0.00001 -0.00004 -0.00003 2.05726 r25 2.05822 0.00001 0.00000 -0.00001 -0.00001 2.05820 r26 2.04370 -0.00004 0.00000 0.00008 0.00008 2.04378 r27 2.05653 0.00000 0.00000 0.00001 0.00001 2.05653 r28 2.04850 0.00003 0.00001 -0.00007 -0.00006 2.04844 r29 2.05714 0.00002 0.00000 0.00000 0.00000 2.05714 r30 2.05870 0.00000 0.00000 0.00002 0.00002 2.05873 r31 2.04697 0.00000 0.00001 -0.00004 -0.00003 2.04694 r32 2.05311 0.00001 -0.00001 0.00002 0.00002 2.05313 r33 2.05753 0.00000 0.00001 -0.00001 0.00000 2.05753 r34 2.05778 -0.00001 0.00000 -0.00001 0.00000 2.05777 r35 2.05088 0.00002 -0.00002 0.00006 0.00004 2.05092 r36 2.05779 0.00000 0.00000 0.00000 0.00000 2.05779 r37 2.05103 0.00001 -0.00001 0.00000 -0.00001 2.05103 r38 2.05231 0.00004 0.00001 0.00000 0.00000 2.05231 r39 2.03680 0.00000 -0.00002 -0.00007 -0.00009 2.03671 r40 2.04007 -0.00002 -0.00001 -0.00002 -0.00003 2.04003 r41 2.03837 0.00002 0.00003 0.00009 0.00012 2.03849 a1 2.12055 0.00006 0.00000 -0.00002 -0.00002 2.12053 a2 2.08021 0.00019 0.00000 0.00004 0.00003 2.08025 a3 2.12066 0.00010 0.00000 0.00000 0.00000 2.12067 a4 2.11943 -0.00002 0.00002 -0.00003 -0.00001 2.11942 a5 2.13307 0.00007 0.00005 -0.00014 -0.00009 2.13298 a6 2.05934 0.00001 0.00023 -0.00090 -0.00066 2.05868 a7 2.03685 0.00009 0.00017 -0.00023 -0.00006 2.03679 a8 1.86691 0.00001 0.00012 -0.00068 -0.00056 1.86635 a9 1.93183 -0.00030 -0.00014 0.00020 0.00006 1.93188 a10 1.99204 -0.00023 0.00008 -0.00029 -0.00021 1.99183 a11 1.97566 0.00009 0.00006 0.00031 0.00037 1.97603 a12 1.91031 -0.00018 -0.00004 -0.00055 -0.00059 1.90971 a13 1.93524 -0.00024 -0.00004 0.00006 0.00003 1.93527 a14 2.10947 0.00012 0.00025 0.00083 0.00108 2.11055 a15 2.05523 0.00002 -0.00002 0.00000 -0.00002 2.05521 a16 2.12190 -0.00001 -0.00003 -0.00012 -0.00016 2.12174 a17 2.03860 -0.00001 -0.00004 -0.00016 -0.00020 2.03840 a18 2.04860 0.00000 -0.00001 0.00010 0.00009 2.04869 a19 1.82670 0.00004 -0.00001 0.00035 0.00034 1.82704 a20 1.84976 -0.00001 0.00003 -0.00005 -0.00002 1.84974 a21 1.99450 0.00008 -0.00007 -0.00009 -0.00016 1.99433 a22 1.98959 -0.00002 0.00002 0.00011 0.00014 1.98972 a23 1.90199 -0.00005 -0.00012 0.00075 0.00064 1.90262 a24 1.92554 -0.00002 0.00009 -0.00033 -0.00024 1.92530 a25 2.01264 0.00006 0.00000 -0.00037 -0.00036 2.01228 a26 1.90504 0.00002 0.00003 -0.00013 -0.00010 1.90494 a27 1.99427 -0.00002 -0.00012 0.00039 0.00027 1.99454 a28 1.94050 -0.00005 0.00009 -0.00024 -0.00014 1.94036 a29 1.86793 0.00000 0.00002 -0.00001 0.00001 1.86794 a30 2.01197 -0.00002 -0.00011 0.00026 0.00015 2.01211 a31 1.95589 -0.00002 0.00007 -0.00014 -0.00008 1.95581 a32 1.89776 0.00000 0.00004 0.00014 0.00018 1.89794 a33 1.92446 0.00001 -0.00019 0.00014 -0.00004 1.92441 a34 2.03433 -0.00002 0.00016 -0.00031 -0.00015 2.03418 a35 1.89807 0.00002 0.00011 0.00032 0.00043 1.89850 a36 2.00719 -0.00004 0.00014 -0.00004 0.00010 2.00729 a37 1.94339 -0.00002 -0.00027 -0.00033 -0.00060 1.94279 a38 1.89917 0.00001 -0.00003 -0.00007 -0.00010 1.89907 a39 1.90334 0.00000 -0.00001 -0.00006 -0.00007 1.90326 a40 1.90117 -0.00001 0.00003 0.00012 0.00016 1.90133 d1 -0.01021 0.00024 -0.00005 0.00011 0.00005 -0.01016 d2 0.00922 0.00009 -0.00003 0.00007 0.00004 0.00926 d3 0.00034 0.00031 0.00013 -0.00015 -0.00002 0.00031 d4 3.12362 0.00016 0.00018 0.00013 0.00031 3.12392 d6 5.68713 -0.00018 -0.00017 0.00093 0.00077 5.68789 d7 3.66764 0.00006 -0.00034 0.00083 0.00050 3.66814 d8 1.51057 0.00000 -0.00018 0.00061 0.00043 1.51100 d10 3.26622 0.00003 0.00026 -0.00104 -0.00078 3.26544 d11 1.24696 0.00000 0.00026 -0.00085 -0.00059 1.24637 d12 5.38783 -0.00008 0.00012 -0.00042 -0.00029 5.38753 d13 3.11224 0.00009 0.00036 0.00101 0.00137 3.11361 d14 3.12099 0.00002 -0.00005 0.00019 0.00014 3.12112 d15 3.14429 -0.00001 0.00006 -0.00006 0.00000 3.14429 d16 3.15306 -0.00002 -0.00004 -0.00003 -0.00008 3.15299 d17 3.15251 -0.00006 -0.00004 -0.00019 -0.00023 3.15228 d18 4.86528 -0.00014 -0.00020 0.00084 0.00063 4.86591 d19 3.32425 -0.00003 -0.00044 -0.00026 -0.00070 3.32355 d20 1.28556 0.00006 -0.00041 -0.00029 -0.00070 1.28486 d21 5.35636 0.00000 -0.00039 -0.00027 -0.00066 5.35570 d22 3.19257 0.00001 0.00033 0.00258 0.00291 3.19548 d23 1.15024 0.00000 0.00035 0.00223 0.00258 1.15282 d24 5.29848 -0.00006 0.00023 0.00303 0.00326 5.30175 d25 3.18872 0.00000 0.00118 -0.00177 -0.00059 3.18813 d26 1.09520 -0.00002 0.00125 -0.00192 -0.00067 1.09454 d27 5.24581 0.00000 0.00130 -0.00209 -0.00079 5.24502 d28 3.11441 0.00000 -0.00032 -0.00030 -0.00062 3.11379 d29 1.03931 0.00003 -0.00024 -0.00053 -0.00077 1.03854 d30 5.15179 -0.00001 -0.00022 -0.00048 -0.00071 5.15108 d31 3.02025 -0.00004 0.00243 -0.00339 -0.00096 3.01929 d32 0.98193 -0.00006 0.00254 -0.00361 -0.00108 0.98085 d33 5.12763 0.00001 0.00266 -0.00353 -0.00087 5.12676 d34 2.99200 0.00002 -0.00440 -0.01155 -0.01595 2.97605 d35 0.89466 -0.00001 -0.00469 -0.01208 -0.01676 0.87790 d36 5.04431 0.00001 -0.00452 -0.01159 -0.01611 5.02821 d37 0.31991 -0.00007 -0.00672 -0.02629 -0.03301 0.28690 d38 4.50715 0.00000 -0.00650 -0.02561 -0.03211 4.47504 d39 2.40056 0.00002 -0.00661 -0.02608 -0.03269 2.36787 d5 6.84520 0.00004 0.00003 0.00063 0.00066 6.84585 d9 2.87979 0.00836 0.00000 0.00000 0.00000 2.87979 Item Value Threshold Converged? Maximum Force 0.000308 0.002500 YES RMS Force 0.000074 0.001667 YES Maximum Displacement 0.033012 0.010000 NO RMS Displacement 0.005793 0.006667 YES Predicted change in Energy=-2.440715D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.365737( 1) 3 3 N 2 1.341404( 2) 1 121.498( 42) 4 4 C 3 1.343661( 3) 2 119.189( 43) 1 -0.582( 82) 0 5 5 C 4 1.363754( 4) 3 121.505( 44) 2 0.531( 83) 0 6 6 C 1 1.402028( 5) 2 121.434( 45) 3 0.018( 84) 0 7 7 C 6 1.532797( 6) 1 122.211( 46) 2 178.988( 85) 0 8 8 Si 7 1.959851( 7) 6 117.954( 47) 1 392.238( 86) 0 9 9 C 8 1.894678( 8) 7 116.699( 48) 6 325.892( 87) 0 10 10 C 8 1.882180( 9) 7 106.934( 49) 6 210.169( 88) 0 11 11 C 8 1.882839( 10) 7 110.689( 50) 6 86.574( 89) 0 12 12 Si 7 1.954658( 11) 6 114.123( 51) 1 165.000( 90) 0 13 13 C 12 1.882291( 12) 7 113.218( 52) 6 187.096( 91) 0 14 14 C 12 1.893043( 13) 7 109.419( 53) 6 71.412( 92) 0 15 15 C 12 1.887030( 14) 7 110.883( 54) 6 308.683( 93) 0 16 16 C 3 1.495530( 15) 2 120.926( 55) 1 178.397( 94) 0 17 17 H 1 1.061586( 16) 2 117.755( 56) 3 178.827( 95) 0 18 18 H 2 1.068836( 17) 1 121.567( 57) 6 180.155( 96) 0 19 19 H 4 1.069386( 18) 3 116.792( 58) 2 180.653( 97) 0 20 20 H 5 1.062866( 19) 4 117.381( 59) 3 180.612( 98) 0 21 21 H 7 1.098267( 20) 6 104.682( 60) 1 278.796( 99) 0 22 22 H 9 1.089388( 21) 8 105.982( 61) 7 190.426(100) 0 23 23 H 9 1.086212( 22) 8 114.267( 62) 7 73.617(101) 0 24 24 H 9 1.087838( 23) 8 114.003( 63) 7 306.859(102) 0 25 25 H 10 1.088654( 24) 8 109.012( 64) 7 183.087(103) 0 26 26 H 10 1.089155( 25) 8 110.312( 65) 7 66.052(104) 0 27 27 H 10 1.081521( 26) 8 115.295( 66) 7 303.768(105) 0 28 28 H 11 1.088270( 27) 8 109.145( 67) 7 182.667(106) 0 29 29 H 11 1.083987( 28) 8 114.279( 68) 7 62.712(107) 0 30 30 H 11 1.088591( 29) 8 111.174( 69) 7 300.517(108) 0 31 31 H 13 1.089432( 30) 12 107.025( 70) 7 178.407(109) 0 32 32 H 13 1.083192( 31) 12 115.286( 71) 7 59.504(110) 0 33 33 H 13 1.086467( 32) 12 112.060( 72) 7 295.135(111) 0 34 34 H 14 1.088796( 33) 12 108.744( 73) 7 172.992(112) 0 35 35 H 14 1.088927( 34) 12 110.261( 74) 7 56.199(113) 0 36 36 H 14 1.085298( 35) 12 116.550( 75) 7 293.741(114) 0 37 37 H 15 1.088937( 36) 12 108.776( 76) 7 170.515(115) 0 38 38 H 15 1.085357( 37) 12 115.009( 77) 7 50.300(116) 0 39 39 H 15 1.086036( 38) 12 111.314( 78) 7 288.095(117) 0 40 40 H 16 1.077780( 39) 3 108.809( 79) 2 16.438(118) 0 41 41 H 16 1.079540( 40) 3 109.049( 80) 2 256.401(119) 0 42 42 H 16 1.078725( 41) 3 108.938( 81) 2 135.669(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.365737 3 7 0 1.143765 0.000000 2.066569 4 6 0 2.315349 -0.011919 1.408790 5 6 0 2.367565 -0.013233 0.046036 6 6 0 1.196272 -0.000376 -0.731174 7 6 0 1.217152 -0.023296 -2.263658 8 14 0 -0.242661 0.872989 -3.215831 9 6 0 -1.951457 0.818834 -2.399196 10 6 0 -0.487508 -0.050091 -4.837735 11 6 0 0.143214 2.700044 -3.456775 12 14 0 2.946863 0.442095 -3.046089 13 6 0 2.891760 0.613496 -4.919750 14 6 0 4.173304 -0.968379 -2.746054 15 6 0 3.594328 2.063735 -2.330580 16 6 0 1.129105 0.035898 3.561596 17 1 0 -0.939251 -0.019228 -0.494372 18 1 0 -0.910678 -0.002172 1.925264 19 1 0 3.202917 -0.022340 2.005196 20 1 0 3.329181 -0.033051 -0.406276 21 1 0 1.067850 -1.078688 -2.528321 22 1 0 -2.652416 1.191267 -3.145331 23 1 0 -2.053053 1.466452 -1.533098 24 1 0 -2.287011 -0.183259 -2.141118 25 1 0 -1.256535 0.454303 -5.420274 26 1 0 -0.847347 -1.060279 -4.647225 27 1 0 0.391343 -0.126018 -5.463471 28 1 0 -0.701908 3.182036 -3.944407 29 1 0 1.017912 2.894166 -4.066895 30 1 0 0.288125 3.200684 -2.501060 31 1 0 3.891834 0.899765 -5.243419 32 1 0 2.209217 1.365922 -5.295640 33 1 0 2.661539 -0.328807 -5.409111 34 1 0 5.091711 -0.755225 -3.290636 35 1 0 3.779682 -1.901742 -3.145625 36 1 0 4.455583 -1.154638 -1.714794 37 1 0 4.623574 2.204685 -2.657031 38 1 0 3.590692 2.120915 -1.246736 39 1 0 3.026263 2.912665 -2.699491 40 1 0 0.143103 -0.230277 3.905922 41 1 0 1.380041 1.032333 3.892585 42 1 0 1.844998 -0.678925 3.935991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365737 0.000000 3 N 2.361971 1.341404 0.000000 4 C 2.710290 2.315780 1.343661 0.000000 5 C 2.368050 2.710563 2.362290 1.363754 0.000000 6 C 1.402028 2.414146 2.798236 2.414935 1.405756 7 C 2.570243 3.828121 4.330912 3.833150 2.580356 8 Si 3.341042 4.670306 5.530645 5.358507 4.270650 9 C 3.199190 4.318958 5.494902 5.778974 5.032440 10 C 4.862494 6.222800 7.094574 6.846644 5.657210 11 C 4.388626 5.528776 6.228858 5.978849 4.957751 12 Si 4.261233 5.323876 5.439291 4.522265 3.178702 13 C 5.739563 6.945934 7.227760 6.385437 5.032554 14 C 5.088717 5.938101 5.768640 4.650757 3.459590 15 C 4.754976 5.553463 5.440513 4.463968 3.386303 16 C 3.736460 2.469406 1.495530 2.458462 3.727648 17 H 1.061586 2.083883 3.301173 3.770212 3.350688 18 H 2.129784 1.068836 2.059298 3.267123 3.778690 19 H 3.778887 3.266204 2.060188 1.069386 2.129836 20 H 3.354043 3.771548 3.300318 2.079126 1.062866 21 H 2.948945 4.179421 4.720418 4.265570 3.074373 22 H 4.283402 5.366951 6.556982 6.845901 6.069255 23 H 2.952270 3.843013 5.032666 5.470212 4.921890 24 H 3.138214 4.190708 5.432167 5.814888 5.145642 25 H 5.582530 6.916301 7.875319 7.720870 6.575199 26 H 4.841373 6.164244 7.082637 6.912092 5.784347 27 H 5.478918 6.841572 7.568588 7.137421 5.854301 28 H 5.116285 6.230221 7.047247 6.925453 5.962805 29 H 5.094308 6.239057 6.783172 6.333388 5.214474 30 H 4.072186 5.027874 5.642671 5.451366 4.597938 31 H 6.591615 7.722493 7.861132 6.896982 5.579901 32 H 5.898320 7.149848 7.563270 6.845370 5.519116 33 H 6.037416 7.286321 7.635283 6.834035 5.472170 34 H 6.109351 6.941015 6.697484 5.508656 4.370916 35 H 5.272340 6.185063 6.142609 5.143772 3.968279 36 H 4.911815 5.538508 5.157522 3.955146 2.960261 37 H 5.770432 6.513120 6.267544 5.174179 4.161166 38 H 4.352665 4.921012 4.632896 3.636935 2.778828 39 H 4.992908 5.845337 5.894298 5.092795 4.066040 40 H 3.915320 2.554613 2.106554 3.316927 4.460276 41 H 4.257046 3.058625 2.110894 2.852105 4.106623 42 H 4.399657 3.235918 2.108888 2.655725 3.980951 6 7 8 9 10 6 C 0.000000 7 C 1.532797 0.000000 8 Si 3.001135 1.959851 0.000000 9 C 3.655352 3.281408 1.894678 0.000000 10 C 4.438629 3.087468 1.882180 2.973995 0.000000 11 C 3.978706 3.161242 1.882839 3.007502 3.141353 12 Si 2.935844 1.954658 3.222972 4.955194 3.904759 13 C 4.560228 3.203847 3.577048 5.463707 3.444782 14 C 3.722833 3.140815 4.807502 6.389611 5.190524 15 C 3.545325 3.164039 4.113883 5.684208 5.235979 16 C 4.293449 5.826220 6.965341 6.755287 8.553923 17 H 2.148694 2.789348 2.947477 2.314144 4.366901 18 H 3.390561 4.698422 5.257661 4.523077 6.776394 19 H 3.393351 4.708118 6.319236 6.831824 7.774684 20 H 2.157760 2.812584 4.633850 5.708115 5.848524 21 H 2.099758 1.098267 2.449316 3.568399 2.968255 22 H 4.696868 4.150430 2.431704 1.089388 3.015298 23 H 3.654145 3.667057 2.541909 1.086212 3.958719 24 H 3.762266 3.509952 2.539691 1.087838 3.244640 25 H 5.311370 4.038744 2.462277 3.121331 1.088654 26 H 4.542601 3.319470 2.480335 3.131095 1.089155 27 H 4.801909 3.306254 2.540052 3.971301 1.081521 28 H 4.904661 4.096567 2.464433 3.087681 3.360156 29 H 4.420093 3.435541 2.529528 3.988154 3.395457 30 H 3.768822 3.363554 2.492146 3.270980 4.077890 31 H 5.332604 4.109129 4.604985 6.499246 4.499494 32 H 4.871055 3.479516 3.252737 5.099009 3.080112 33 H 4.913041 3.474690 3.832646 5.626402 3.212577 34 H 4.721767 4.074630 5.577831 7.271763 5.832530 35 H 4.014819 3.297421 4.887055 6.387851 4.949824 36 H 3.594848 3.473992 5.332718 6.738928 5.950372 37 H 4.507507 4.089297 5.076013 6.724440 5.996886 38 H 3.240204 3.356405 4.486563 5.808527 5.851517 39 H 3.963451 3.476018 3.887512 5.408512 5.069181 40 H 4.760743 6.265791 7.217019 6.726242 8.768219 41 H 4.741245 6.248217 7.293019 7.122568 8.993212 42 H 4.760641 6.265755 7.610211 7.535977 9.100236 11 12 13 14 15 11 C 0.000000 12 Si 3.623182 0.000000 13 C 3.748130 1.882291 0.000000 14 C 5.495823 1.893043 2.978193 0.000000 15 C 3.685565 1.887030 3.049689 3.114731 0.000000 16 C 7.571472 6.865183 8.681808 7.075462 6.701282 17 H 4.164372 4.671826 5.887355 5.666495 5.316364 18 H 6.113837 6.308117 7.854412 6.971488 6.532630 19 H 6.826879 5.079050 6.961033 4.940751 4.827407 20 H 5.189002 2.709343 4.580481 2.657431 2.858279 21 H 3.999474 2.472156 3.450951 3.115032 4.036956 22 H 3.192014 5.650047 5.849808 7.170351 6.359782 23 H 3.169522 5.323308 6.053769 6.794643 5.734600 24 H 3.993793 5.348222 5.930875 6.535903 6.298811 25 H 3.295145 4.827573 4.181414 6.217606 5.972216 26 H 4.066744 4.383696 4.105692 5.369341 5.903794 27 H 3.474913 3.563309 2.663569 4.732563 4.986897 28 H 1.088270 4.650568 4.523620 6.513807 4.723629 29 H 1.083987 3.282613 3.072478 5.159493 3.215949 30 H 1.088591 3.869853 4.395738 5.704009 3.500385 31 H 4.526064 2.435301 1.089432 3.131456 3.150868 32 H 3.070777 2.541271 1.083192 3.975800 3.346201 33 H 4.396308 2.501914 1.086467 3.128315 4.008954 34 H 6.037723 2.468552 3.060587 1.088796 3.333227 35 H 5.873427 2.489391 3.203490 1.088927 4.052613 36 H 6.040662 2.568684 3.980400 1.085298 3.388050 37 H 4.578056 2.463625 3.263581 3.206088 1.088937 38 H 4.135791 2.543742 4.031358 3.482976 1.085357 39 H 2.988421 2.496028 3.199035 4.047267 1.086036 40 H 7.924398 7.526195 9.282217 7.812560 7.487816 41 H 7.637021 7.137823 8.950864 7.475072 6.685404 42 H 8.304607 7.156832 9.010561 7.081986 7.060613 16 17 18 19 20 16 C 0.000000 17 H 4.553242 0.000000 18 H 2.615291 2.419865 0.000000 19 H 2.593544 4.837914 4.114421 0.000000 20 H 4.537521 4.269363 4.838744 2.414800 0.000000 21 H 6.191377 3.047598 4.990779 5.121246 3.272622 22 H 7.785734 3.380505 5.492620 7.892129 6.691852 23 H 6.174830 2.127616 3.927104 6.508552 5.699709 24 H 6.651227 2.134276 4.296806 6.881651 5.879954 25 H 9.302705 4.958771 7.367829 8.674763 6.812230 26 H 8.514265 4.282338 6.657418 7.857268 6.040218 27 H 9.056619 5.145272 7.503599 7.981020 5.849338 28 H 8.342114 4.712447 6.681003 7.804707 6.253386 29 H 8.147143 5.008120 6.929228 7.081705 5.225964 30 H 6.890495 3.987616 5.593546 6.260211 4.908481 31 H 9.268615 6.836474 8.675692 7.339435 4.958293 32 H 9.021432 5.906239 7.984164 7.497794 5.207430 33 H 9.107961 6.100507 8.164587 7.440361 5.055846 34 H 7.954949 6.688294 7.987576 5.670141 3.456527 35 H 7.467718 5.730735 7.163920 5.513236 3.346489 36 H 6.350049 5.646487 6.585966 4.085290 2.058872 37 H 7.455620 6.369293 7.516354 5.358569 3.427654 38 H 5.790230 5.066225 5.901814 3.913946 2.326871 39 H 7.146762 5.402207 6.736774 5.547931 3.745375 40 H 1.077780 4.536366 2.255104 3.608110 5.365170 41 H 1.079540 5.072503 3.191857 2.827976 4.838843 42 H 1.078725 5.274027 3.477754 2.450106 4.634139 21 22 23 24 25 21 H 0.000000 22 H 4.401564 0.000000 23 H 4.148281 1.741912 0.000000 24 H 3.493824 1.741059 1.773688 0.000000 25 H 4.014501 2.768927 4.094999 3.495887 0.000000 26 H 2.856234 3.253216 4.187587 3.020326 1.748999 27 H 3.159168 4.046415 4.894779 4.267890 1.747610 28 H 4.826086 2.899339 3.253188 4.133959 3.150607 29 H 4.260665 4.149753 4.229577 4.909346 3.599677 30 H 4.349912 3.619340 3.070118 4.267546 4.295392 31 H 4.388727 6.878528 7.030597 6.998238 5.170631 32 H 3.864827 5.318816 5.686279 5.706753 3.585808 33 H 3.376555 5.972725 6.361903 5.932041 3.995585 34 H 4.108188 7.986328 7.685859 7.489598 6.804303 35 H 2.900434 7.137127 6.925732 6.384902 6.007367 36 H 3.484872 7.620587 7.018936 6.825533 6.996254 37 H 4.841516 7.362437 6.810694 7.329708 6.728672 38 H 4.271375 6.591305 5.688776 6.376247 6.609964 39 H 4.449222 5.950578 5.408461 6.174739 5.638135 40 H 6.555489 7.717246 6.106138 6.517235 9.455451 41 H 6.766233 8.112844 6.435265 7.164531 9.696133 42 H 6.523121 8.594736 7.050417 7.365490 9.921865 26 27 28 29 30 26 H 0.000000 27 H 1.753126 0.000000 28 H 4.302598 3.800786 0.000000 29 H 4.410624 3.385930 1.748042 0.000000 30 H 4.904195 4.455724 1.750360 1.754532 0.000000 31 H 5.163047 3.654325 5.291376 3.690700 5.079516 32 H 3.955942 2.357694 3.687648 2.294460 3.855725 33 H 3.664397 2.279884 5.077810 3.858835 5.152394 34 H 6.099655 5.216375 7.035301 5.524171 6.272725 35 H 4.936826 4.472857 6.824038 5.610423 6.216204 36 H 6.060455 5.623939 7.097720 5.808853 6.079042 37 H 6.674716 5.587491 5.565366 3.932416 4.451119 38 H 6.432690 5.750251 5.179750 3.894921 3.694074 39 H 5.880715 4.880163 3.939750 2.429735 2.760386 40 H 8.650215 9.373260 8.601487 8.607743 7.269246 41 H 9.070206 9.479192 8.388932 8.182352 6.839059 42 H 9.003652 9.527261 9.137528 8.803252 7.675341 31 32 33 34 35 31 H 0.000000 32 H 1.746777 0.000000 33 H 1.746559 1.757720 0.000000 34 H 2.827022 4.102204 3.252000 0.000000 35 H 3.501680 4.215040 2.974515 1.748414 0.000000 36 H 4.121842 4.921569 4.189102 1.745701 1.749939 37 H 2.987919 3.673540 4.223992 3.062952 4.220619 38 H 4.189912 4.344204 4.918316 3.834418 4.452332 39 H 3.357462 3.130490 4.240544 4.250758 4.893383 40 H 9.951905 9.564801 9.649978 8.749557 8.108194 41 H 9.475930 9.231592 9.487702 8.280732 7.993965 42 H 9.536424 9.462403 9.387239 7.922822 7.442282 36 37 38 39 40 36 H 0.000000 37 H 3.493005 0.000000 38 H 3.419994 1.750084 0.000000 39 H 4.422165 1.747696 1.748126 0.000000 40 H 7.144534 8.311198 6.630524 7.862707 0.000000 41 H 6.759031 7.402188 5.699527 7.049905 1.767591 42 H 6.242822 7.713860 6.143876 7.637050 1.760294 41 42 41 H 0.000000 42 H 1.773830 0.000000 Interatomic angles: C1-C2-N3=121.4975 C2-N3-C4=119.1894 N3-C4-C5=121.5053 C2-C1-C6=121.4337 C1-C6-C7=122.2106 C6-C7-Si8=117.9535 C7-Si8-C9=116.6993 C7-Si8-C10=106.9338 C9-Si8-C10=103.8907 C7-Si8-C11=110.6888 C9-Si8-C11=105.5292 C10-Si8-C11=113.097 C6-C7-Si12=114.1234 Si8-C7-Si12=110.8411 C7-Si12-C13=113.218 C7-Si12-C14=109.4186 C13-Si12-C14=104.157 C7-Si12-C15=110.8827 C13-Si12-C15=108.0125 C14-Si12-C15=110.9717 C2-N3-C16=120.9258 C4-N3-C16=119.8769 C2-C1-H17=117.755 C6-C1-H17=120.8004 C1-C2-H18=121.5668 N3-C2-H18=116.9356 N3-C4-H19=116.7919 C5-C4-H19=121.7027 C4-C5-H20=117.381 C6-C7-H21=104.6818 Si8-C7-H21=102.7755 Si12-C7-H21=104.6335 Si8-C9-H22=105.9821 Si8-C9-H23=114.2668 H22-C9-H23=106.3859 Si8-C9-H24=114.0028 H22-C9-H24=106.1969 H23-C9-H24=109.342 Si8-C10-H25=109.0123 Si8-C10-H26=110.3116 H25-C10-H26=106.8544 Si8-C10-H27=115.2953 H25-C10-H27=107.2751 H26-C10-H27=107.7316 Si8-C11-H28=109.1451 Si8-C11-H29=114.2788 H28-C11-H29=107.1649 Si8-C11-H30=111.1742 H28-C11-H30=107.0421 H29-C11-H30=107.7203 Si12-C13-H31=107.0251 Si12-C13-H32=115.2856 H31-C13-H32=107.0262 Si12-C13-H33=112.0599 H31-C13-H33=106.7743 H32-C13-H33=108.2185 Si12-C14-H34=108.7441 Si12-C14-H35=110.2608 H34-C14-H35=106.8088 Si12-C14-H36=116.55 H34-C14-H36=106.8264 H35-C14-H36=107.1926 Si12-C15-H37=108.7759 Si12-C15-H38=115.0094 H37-C15-H38=107.2006 Si12-C15-H39=111.3137 H37-C15-H39=106.9405 H38-C15-H39=107.2343 N3-C16-H40=108.8087 N3-C16-H41=109.049 H40-C16-H41=110.0387 N3-C16-H42=108.938 H40-C16-H42=109.4267 H41-C16-H42=110.5465 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.722191 1.212147 -0.390782 2 6 0 -3.076314 1.196248 -0.213763 3 7 0 -3.741107 0.051911 0.005117 4 6 0 -3.059630 -1.105607 0.039273 5 6 0 -1.707259 -1.141761 -0.132807 6 6 0 -0.965823 0.032281 -0.352003 7 6 0 0.551257 0.026758 -0.570878 8 14 0 1.571174 1.590512 0.025326 9 6 0 0.709644 3.272268 -0.113478 10 6 0 3.055200 1.747011 -1.121747 11 6 0 2.053078 1.419025 1.837354 12 14 0 1.431838 -1.629126 -0.020140 13 6 0 3.309962 -1.532966 -0.100293 14 6 0 0.986842 -3.012288 -1.233587 15 6 0 0.946120 -2.095102 1.742764 16 6 0 -5.219231 0.053176 0.232620 17 1 0 -1.259174 2.148723 -0.578950 18 1 0 -3.655309 2.094122 -0.245329 19 1 0 -3.628951 -1.995422 0.205671 20 1 0 -1.236030 -2.093999 -0.103308 21 1 0 0.675233 0.057410 -1.661694 22 1 0 1.478467 4.019871 0.078272 23 1 0 -0.069221 3.437198 0.625457 24 1 0 0.317218 3.487947 -1.104879 25 1 0 3.676846 2.575424 -0.786402 26 1 0 2.728097 1.986675 -2.132600 27 1 0 3.689050 0.872590 -1.179271 28 1 0 2.575768 2.319359 2.154411 29 1 0 2.705754 0.579441 2.047448 30 1 0 1.173108 1.321225 2.470694 31 1 0 3.693664 -2.489887 0.251751 32 1 0 3.760603 -0.764493 0.515887 33 1 0 3.669010 -1.406380 -1.117874 34 1 0 1.578112 -3.893877 -0.991354 35 1 0 1.253705 -2.723407 -2.249015 36 1 0 -0.051964 -3.326009 -1.251827 37 1 0 1.314827 -3.097594 1.954540 38 1 0 -0.121315 -2.097566 1.939172 39 1 0 1.405152 -1.429389 2.467740 40 1 0 -5.620483 0.998176 -0.095373 41 1 0 -5.413809 -0.085952 1.285325 42 1 0 -5.662720 -0.744106 -0.342972 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5632440 0.3009145 0.2260676 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1418.8472590087 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65630178 A.U. after 10 cycles Convg = 0.3972D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000033299 -0.003667192 0.000074755 2 6 0.000015891 -0.000056713 0.000002209 3 7 -0.000025617 0.000157160 -0.000011063 4 6 0.000000141 -0.000011179 0.000009534 5 6 0.000007402 0.000009349 0.000026527 6 6 0.000350743 0.004085854 -0.000032185 7 6 -0.001123549 0.001989127 -0.000098546 8 14 0.000001559 0.000027165 -0.000057178 9 6 -0.000041844 0.000000000 -0.000020158 10 6 0.000091333 -0.000021340 0.000023307 11 6 -0.000002257 -0.000033812 0.000007915 12 14 0.000653395 -0.002473413 0.000064511 13 6 0.000007647 -0.000011503 -0.000005187 14 6 -0.000013861 -0.000016346 -0.000009870 15 6 -0.000015845 0.000008869 0.000006065 16 6 0.000013753 -0.000093505 0.000003919 17 1 0.000063306 -0.000004630 0.000036904 18 1 0.000003425 0.000011412 -0.000002563 19 1 0.000002254 0.000013622 0.000005886 20 1 0.000004046 0.000040441 0.000008999 21 1 0.000088849 0.000001280 -0.000009470 22 1 0.000006222 0.000015342 0.000010669 23 1 -0.000055557 -0.000002223 -0.000062786 24 1 0.000000427 -0.000019728 -0.000014389 25 1 0.000001239 0.000024655 0.000022571 26 1 -0.000011419 -0.000015187 0.000012556 27 1 -0.000053342 0.000028273 -0.000021547 28 1 0.000006607 0.000009988 -0.000001122 29 1 0.000046897 -0.000017886 -0.000022623 30 1 0.000015911 -0.000010151 0.000030756 31 1 -0.000009900 0.000004025 0.000001933 32 1 -0.000009308 0.000035548 0.000017377 33 1 -0.000008239 -0.000018347 0.000001170 34 1 -0.000007543 -0.000007041 -0.000018683 35 1 -0.000003998 -0.000003790 0.000026298 36 1 0.000012025 -0.000007557 -0.000013522 37 1 -0.000007177 0.000013319 -0.000002344 38 1 -0.000010177 -0.000022502 0.000023046 39 1 -0.000031788 0.000021571 -0.000014460 40 1 -0.000018205 0.000042774 0.000003827 41 1 -0.000003521 -0.000026423 -0.000003364 42 1 0.000026774 0.000000695 0.000000323 ------------------------------------------------------------------- Cartesian Forces: Max 0.004085854 RMS 0.000578392 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000044( 1) 3 N 2 0.000029( 2) 1 0.000211( 42) 4 C 3 -0.000013( 3) 2 0.000191( 43) 1 0.000293( 82) 0 5 C 4 -0.000035( 4) 3 0.000051( 44) 2 0.000104( 83) 0 6 C 1 -0.000025( 5) 2 0.000137( 45) 3 0.000458( 84) 0 7 C 6 0.000125( 6) 1 0.000212( 46) 2 0.000240( 85) 0 8 Si 7 0.000034( 7) 6 0.000687( 47) 1 0.000235( 86) 0 9 C 8 0.000045( 8) 7 0.000411( 48) 6 -0.000283( 87) 0 10 C 8 -0.000043( 9) 7 0.000061( 49) 6 -0.000024( 88) 0 11 C 8 -0.000038( 10) 7 -0.000345( 50) 6 0.000112( 89) 0 12 Si 7 -0.000129( 11) 6 0.000164( 51) 1 0.008419( 90) 0 13 C 12 -0.000014( 12) 7 -0.000090( 52) 6 0.000100( 91) 0 14 C 12 0.000015( 13) 7 -0.000055( 53) 6 0.000096( 92) 0 15 C 12 0.000001( 14) 7 -0.000286( 54) 6 -0.000088( 93) 0 16 C 3 0.000003( 15) 2 0.000071( 55) 1 0.000137( 94) 0 17 H 1 -0.000073( 16) 2 -0.000006( 56) 3 -0.000011( 95) 0 18 H 2 -0.000004( 17) 1 -0.000001( 57) 6 -0.000020( 96) 0 19 H 4 0.000005( 18) 3 -0.000007( 58) 2 -0.000025( 97) 0 20 H 5 -0.000001( 19) 4 -0.000019( 59) 3 -0.000072( 98) 0 21 H 7 -0.000011( 20) 6 0.000029( 60) 1 -0.000176( 99) 0 22 H 9 -0.000006( 21) 8 0.000000( 61) 7 -0.000037( 100) 0 23 H 9 -0.000046( 22) 8 0.000095( 62) 7 0.000098( 101) 0 24 H 9 0.000015( 23) 8 -0.000027( 63) 7 -0.000027( 102) 0 25 H 10 -0.000002( 24) 8 -0.000068( 64) 7 0.000010( 103) 0 26 H 10 0.000020( 25) 8 -0.000019( 65) 7 0.000010( 104) 0 27 H 10 -0.000033( 26) 8 0.000058( 66) 7 -0.000087( 105) 0 28 H 11 0.000000( 27) 8 0.000025( 67) 7 -0.000003( 106) 0 29 H 11 0.000047( 28) 8 -0.000055( 68) 7 -0.000016( 107) 0 30 H 11 0.000024( 29) 8 -0.000043( 69) 7 0.000032( 108) 0 31 H 13 -0.000009( 30) 12 0.000003( 70) 7 -0.000013( 109) 0 32 H 13 0.000025( 31) 12 -0.000055( 71) 7 0.000034( 110) 0 33 H 13 0.000017( 32) 12 -0.000020( 72) 7 0.000008( 111) 0 34 H 14 0.000002( 33) 12 -0.000007( 73) 7 -0.000041( 112) 0 35 H 14 -0.000005( 34) 12 0.000013( 74) 7 -0.000049( 113) 0 36 H 14 -0.000008( 35) 12 0.000034( 75) 7 -0.000010( 114) 0 37 H 15 -0.000004( 36) 12 0.000021( 76) 7 0.000021( 115) 0 38 H 15 0.000022( 37) 12 -0.000053( 77) 7 -0.000001( 116) 0 39 H 15 0.000038( 38) 12 -0.000026( 78) 7 0.000013( 117) 0 40 H 16 0.000007( 39) 3 0.000006( 79) 2 -0.000089( 118) 0 41 H 16 -0.000026( 40) 3 0.000010( 80) 2 -0.000006( 119) 0 42 H 16 0.000017( 41) 3 -0.000012( 81) 2 0.000038( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.008419047 RMS 0.000778046 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 43 out of a maximum of 130 on scan point 7 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 34 36 35 38 37 39 40 41 42 43 Trust test= 5.17D-01 RLast= 6.35D-02 DXMaxT set to 5.00D-02 Eigenvalues --- 0.00009 0.00079 0.00149 0.00243 0.00415 Eigenvalues --- 0.00735 0.00942 0.02210 0.03580 0.03963 Eigenvalues --- 0.04208 0.07002 0.07565 0.07656 0.07772 Eigenvalues --- 0.07854 0.07999 0.08084 0.08113 0.08274 Eigenvalues --- 0.08441 0.08662 0.08726 0.09215 0.09537 Eigenvalues --- 0.09719 0.10691 0.12977 0.13306 0.15750 Eigenvalues --- 0.16806 0.17564 0.17818 0.18321 0.18496 Eigenvalues --- 0.18677 0.19306 0.19601 0.19872 0.20118 Eigenvalues --- 0.20485 0.20591 0.21249 0.21778 0.22213 Eigenvalues --- 0.23055 0.24296 0.26079 0.26841 0.28277 Eigenvalues --- 0.29930 0.30114 0.30201 0.30620 0.31109 Eigenvalues --- 0.31432 0.31469 0.31731 0.32280 0.32450 Eigenvalues --- 0.32588 0.32839 0.33136 0.33579 0.33736 Eigenvalues --- 0.33797 0.34109 0.34235 0.34444 0.35102 Eigenvalues --- 0.35134 0.35669 0.36249 0.36404 0.37613 Eigenvalues --- 0.37682 0.38328 0.38333 0.38355 0.38404 Eigenvalues --- 0.38439 0.38497 0.38519 0.38540 0.38576 Eigenvalues --- 0.38617 0.38755 0.38962 0.39179 0.39289 Eigenvalues --- 0.39434 0.39515 0.39798 0.39989 0.40461 Eigenvalues --- 0.40722 0.41034 0.41187 0.41253 0.41318 Eigenvalues --- 0.41619 0.43877 0.44687 0.45832 0.47267 Eigenvalues --- 0.48452 0.49103 0.49782 0.51846 0.56232 Eigenvalues --- 0.57958 0.60159 0.61840 0.75965 0.83888 Eigenvalues --- 0.94825 2.11745 3.46843 24.160081000.00000 RFO step: Lambda=-1.47096391D-05. Quartic linear search produced a step of 0.43467. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.173 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.58087 0.00004 0.00009 0.00014 0.00023 2.58110 r2 2.53489 0.00003 -0.00012 -0.00019 -0.00031 2.53457 r3 2.53915 -0.00001 0.00013 0.00015 0.00028 2.53943 r4 2.57712 -0.00004 -0.00009 -0.00013 -0.00022 2.57691 r5 2.64945 -0.00002 -0.00011 -0.00015 -0.00026 2.64919 r6 2.89657 0.00012 -0.00006 0.00008 0.00002 2.89659 r7 3.70358 0.00003 -0.00004 0.00002 -0.00001 3.70357 r8 3.58042 0.00004 -0.00003 -0.00003 -0.00006 3.58037 r9 3.55680 -0.00004 0.00003 -0.00010 -0.00007 3.55673 r10 3.55805 -0.00004 0.00001 0.00001 0.00002 3.55807 r11 3.69377 -0.00013 -0.00004 -0.00023 -0.00027 3.69350 r12 3.55701 -0.00001 0.00001 -0.00005 -0.00004 3.55697 r13 3.57733 0.00001 0.00004 -0.00003 0.00000 3.57733 r14 3.56597 0.00000 0.00005 0.00017 0.00023 3.56620 r15 2.82614 0.00000 0.00000 0.00000 0.00000 2.82614 r16 2.00611 -0.00007 0.00003 -0.00005 -0.00002 2.00609 r17 2.01981 0.00000 -0.00003 -0.00004 -0.00007 2.01974 r18 2.02085 0.00001 0.00003 0.00005 0.00008 2.02092 r19 2.00853 0.00000 0.00003 0.00000 0.00003 2.00855 r20 2.07542 -0.00001 -0.00003 0.00000 -0.00004 2.07539 r21 2.05865 -0.00001 0.00001 -0.00001 0.00000 2.05864 r22 2.05264 -0.00005 0.00000 -0.00001 -0.00001 2.05263 r23 2.05572 0.00001 0.00000 0.00001 0.00000 2.05572 r24 2.05726 0.00000 -0.00001 0.00003 0.00001 2.05727 r25 2.05820 0.00002 -0.00001 0.00001 0.00000 2.05821 r26 2.04378 -0.00003 0.00003 -0.00003 0.00000 2.04378 r27 2.05653 0.00000 0.00000 -0.00001 -0.00001 2.05652 r28 2.04844 0.00005 -0.00003 0.00004 0.00001 2.04845 r29 2.05714 0.00002 0.00000 -0.00001 -0.00001 2.05713 r30 2.05873 -0.00001 0.00001 0.00001 0.00002 2.05875 r31 2.04694 0.00002 -0.00001 0.00003 0.00002 2.04695 r32 2.05313 0.00002 0.00001 -0.00001 0.00000 2.05312 r33 2.05753 0.00000 0.00000 0.00002 0.00002 2.05754 r34 2.05777 0.00000 0.00000 0.00002 0.00001 2.05779 r35 2.05092 -0.00001 0.00002 -0.00005 -0.00004 2.05088 r36 2.05779 0.00000 0.00000 -0.00001 -0.00001 2.05778 r37 2.05103 0.00002 0.00000 0.00001 0.00001 2.05104 r38 2.05231 0.00004 0.00000 0.00003 0.00003 2.05234 r39 2.03671 0.00001 -0.00004 -0.00006 -0.00010 2.03661 r40 2.04003 -0.00003 -0.00001 -0.00004 -0.00005 2.03998 r41 2.03849 0.00002 0.00005 0.00010 0.00015 2.03865 a1 2.12053 0.00021 -0.00001 -0.00001 -0.00002 2.12051 a2 2.08025 0.00019 0.00002 0.00001 0.00002 2.08027 a3 2.12067 0.00005 0.00000 0.00001 0.00001 2.12068 a4 2.11942 0.00014 0.00000 0.00006 0.00006 2.11947 a5 2.13298 0.00021 -0.00004 0.00001 -0.00003 2.13294 a6 2.05868 0.00069 -0.00029 0.00034 0.00006 2.05873 a7 2.03679 0.00041 -0.00003 0.00038 0.00036 2.03714 a8 1.86635 0.00006 -0.00024 0.00041 0.00016 1.86651 a9 1.93188 -0.00034 0.00002 -0.00058 -0.00056 1.93132 a10 1.99183 0.00016 -0.00009 0.00022 0.00013 1.99196 a11 1.97603 -0.00009 0.00016 0.00021 0.00037 1.97640 a12 1.90971 -0.00005 -0.00026 -0.00017 -0.00043 1.90929 a13 1.93527 -0.00029 0.00001 -0.00030 -0.00029 1.93498 a14 2.11055 0.00007 0.00047 0.00074 0.00121 2.11176 a15 2.05521 -0.00001 -0.00001 -0.00004 -0.00004 2.05517 a16 2.12174 0.00000 -0.00007 -0.00009 -0.00015 2.12159 a17 2.03840 -0.00001 -0.00009 -0.00012 -0.00020 2.03820 a18 2.04869 -0.00002 0.00004 -0.00005 -0.00001 2.04868 a19 1.82704 0.00003 0.00015 0.00014 0.00029 1.82733 a20 1.84974 0.00000 -0.00001 0.00004 0.00003 1.84977 a21 1.99433 0.00009 -0.00007 -0.00008 -0.00016 1.99418 a22 1.98972 -0.00003 0.00006 -0.00001 0.00005 1.98977 a23 1.90262 -0.00007 0.00028 -0.00042 -0.00014 1.90248 a24 1.92530 -0.00002 -0.00010 0.00019 0.00009 1.92539 a25 2.01228 0.00006 -0.00016 0.00018 0.00002 2.01231 a26 1.90494 0.00002 -0.00004 0.00017 0.00013 1.90507 a27 1.99454 -0.00005 0.00012 -0.00031 -0.00019 1.99435 a28 1.94036 -0.00004 -0.00006 0.00015 0.00009 1.94045 a29 1.86794 0.00000 0.00000 -0.00002 -0.00002 1.86792 a30 2.01211 -0.00005 0.00006 -0.00024 -0.00018 2.01194 a31 1.95581 -0.00002 -0.00003 0.00017 0.00014 1.95595 a32 1.89794 -0.00001 0.00008 0.00020 0.00027 1.89822 a33 1.92441 0.00001 -0.00002 -0.00064 -0.00066 1.92375 a34 2.03418 0.00003 -0.00006 0.00050 0.00043 2.03461 a35 1.89850 0.00002 0.00019 0.00056 0.00074 1.89924 a36 2.00729 -0.00005 0.00004 0.00006 0.00011 2.00740 a37 1.94279 -0.00003 -0.00026 -0.00071 -0.00097 1.94182 a38 1.89907 0.00001 -0.00004 -0.00008 -0.00012 1.89895 a39 1.90326 0.00001 -0.00003 -0.00005 -0.00008 1.90318 a40 1.90133 -0.00001 0.00007 0.00011 0.00018 1.90151 d1 -0.01016 0.00029 0.00002 -0.00003 -0.00001 -0.01017 d2 0.00926 0.00010 0.00002 -0.00016 -0.00015 0.00912 d3 0.00031 0.00046 -0.00001 0.00042 0.00041 0.00072 d4 3.12392 0.00024 0.00013 0.00079 0.00093 3.12485 d6 5.68789 -0.00028 0.00033 0.00010 0.00043 5.68832 d7 3.66814 -0.00002 0.00022 -0.00028 -0.00007 3.66807 d8 1.51100 0.00011 0.00019 0.00002 0.00020 1.51121 d10 3.26544 0.00010 -0.00034 0.00034 0.00000 3.26544 d11 1.24637 0.00010 -0.00026 0.00059 0.00033 1.24670 d12 5.38753 -0.00009 -0.00013 0.00018 0.00005 5.38758 d13 3.11361 0.00014 0.00060 0.00128 0.00188 3.11549 d14 3.12112 -0.00001 0.00006 0.00000 0.00006 3.12118 d15 3.14429 -0.00002 0.00000 0.00018 0.00018 3.14447 d16 3.15299 -0.00002 -0.00003 -0.00026 -0.00029 3.15269 d17 3.15228 -0.00007 -0.00010 -0.00037 -0.00047 3.15181 d18 4.86591 -0.00018 0.00028 -0.00011 0.00016 4.86607 d19 3.32355 -0.00004 -0.00030 -0.00090 -0.00120 3.32235 d20 1.28486 0.00010 -0.00030 -0.00085 -0.00116 1.28371 d21 5.35570 -0.00003 -0.00029 -0.00085 -0.00114 5.35455 d22 3.19548 0.00001 0.00127 -0.00104 0.00022 3.19570 d23 1.15282 0.00001 0.00112 -0.00086 0.00026 1.15309 d24 5.30175 -0.00009 0.00142 -0.00131 0.00011 5.30186 d25 3.18813 0.00000 -0.00026 0.00289 0.00264 3.19077 d26 1.09454 -0.00002 -0.00029 0.00300 0.00271 1.09725 d27 5.24502 0.00003 -0.00034 0.00321 0.00286 5.24788 d28 3.11379 -0.00001 -0.00027 0.00032 0.00005 3.11384 d29 1.03854 0.00003 -0.00033 0.00055 0.00021 1.03875 d30 5.15108 0.00001 -0.00031 0.00048 0.00017 5.15126 d31 3.01929 -0.00004 -0.00042 0.00753 0.00711 3.02640 d32 0.98085 -0.00005 -0.00047 0.00786 0.00739 0.98824 d33 5.12676 -0.00001 -0.00038 0.00834 0.00796 5.13472 d34 2.97605 0.00002 -0.00693 -0.00958 -0.01652 2.95953 d35 0.87790 0.00000 -0.00729 -0.01034 -0.01763 0.86027 d36 5.02821 0.00001 -0.00700 -0.00971 -0.01671 5.01150 d37 0.28690 -0.00009 -0.01435 -0.02618 -0.04053 0.24637 d38 4.47504 -0.00001 -0.01396 -0.02542 -0.03938 4.43567 d39 2.36787 0.00004 -0.01421 -0.02582 -0.04003 2.32784 d5 6.84585 0.00023 0.00029 0.00066 0.00094 6.84679 d9 2.87979 0.00842 0.00000 0.00000 0.00000 2.87979 Item Value Threshold Converged? Maximum Force 0.000687 0.002500 YES RMS Force 0.000122 0.001667 YES Maximum Displacement 0.040530 0.010000 NO RMS Displacement 0.006991 0.006667 NO Predicted change in Energy=-2.218998D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.365860( 1) 3 3 N 2 1.341238( 2) 1 121.496( 42) 4 4 C 3 1.343807( 3) 2 119.191( 43) 1 -0.583( 82) 0 5 5 C 4 1.363640( 4) 3 121.506( 44) 2 0.522( 83) 0 6 6 C 1 1.401889( 5) 2 121.437( 45) 3 0.041( 84) 0 7 7 C 6 1.532811( 6) 1 122.209( 46) 2 179.041( 85) 0 8 8 Si 7 1.959843( 7) 6 117.957( 47) 1 392.292( 86) 0 9 9 C 8 1.894649( 8) 7 116.720( 48) 6 325.917( 87) 0 10 10 C 8 1.882141( 9) 7 106.943( 49) 6 210.165( 88) 0 11 11 C 8 1.882848( 10) 7 110.657( 50) 6 86.586( 89) 0 12 12 Si 7 1.954516( 11) 6 114.131( 51) 1 165.000( 90) 0 13 13 C 12 1.882269( 12) 7 113.239( 52) 6 187.096( 91) 0 14 14 C 12 1.893044( 13) 7 109.394( 53) 6 71.431( 92) 0 15 15 C 12 1.887151( 14) 7 110.866( 54) 6 308.686( 93) 0 16 16 C 3 1.495531( 15) 2 120.995( 55) 1 178.504( 94) 0 17 17 H 1 1.061577( 16) 2 117.752( 56) 3 178.830( 95) 0 18 18 H 2 1.068799( 17) 1 121.558( 57) 6 180.165( 96) 0 19 19 H 4 1.069427( 18) 3 116.780( 58) 2 180.636( 97) 0 20 20 H 5 1.062881( 19) 4 117.381( 59) 3 180.585( 98) 0 21 21 H 7 1.098248( 20) 6 104.698( 60) 1 278.805( 99) 0 22 22 H 9 1.089388( 21) 8 105.984( 61) 7 190.357(100) 0 23 23 H 9 1.086207( 22) 8 114.258( 62) 7 73.551(101) 0 24 24 H 9 1.087840( 23) 8 114.006( 63) 7 306.793(102) 0 25 25 H 10 1.088661( 24) 8 109.004( 64) 7 183.100(103) 0 26 26 H 10 1.089157( 25) 8 110.317( 65) 7 66.067(104) 0 27 27 H 10 1.081522( 26) 8 115.297( 66) 7 303.774(105) 0 28 28 H 11 1.088266( 27) 8 109.152( 67) 7 182.818(106) 0 29 29 H 11 1.083993( 28) 8 114.268( 68) 7 62.868(107) 0 30 30 H 11 1.088587( 29) 8 111.179( 69) 7 300.681(108) 0 31 31 H 13 1.089442( 30) 12 107.024( 70) 7 178.410(109) 0 32 32 H 13 1.083200( 31) 12 115.276( 71) 7 59.516(110) 0 33 33 H 13 1.086466( 32) 12 112.068( 72) 7 295.145(111) 0 34 34 H 14 1.088805( 33) 12 108.760( 73) 7 173.400(112) 0 35 35 H 14 1.088935( 34) 12 110.223( 74) 7 56.622(113) 0 36 36 H 14 1.085279( 35) 12 116.575( 75) 7 294.198(114) 0 37 37 H 15 1.088930( 36) 12 108.818( 76) 7 169.569(115) 0 38 38 H 15 1.085363( 37) 12 115.015( 77) 7 49.290(116) 0 39 39 H 15 1.086051( 38) 12 111.258( 78) 7 287.138(117) 0 40 40 H 16 1.077727( 39) 3 108.802( 79) 2 14.116(118) 0 41 41 H 16 1.079513( 40) 3 109.044( 80) 2 254.145(119) 0 42 42 H 16 1.078805( 41) 3 108.948( 81) 2 133.375(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.365860 3 7 0 1.143636 0.000000 2.066584 4 6 0 2.315351 -0.011929 1.408739 5 6 0 2.367581 -0.013420 0.046100 6 6 0 1.196112 -0.000861 -0.731170 7 6 0 1.216836 -0.022589 -2.263686 8 14 0 -0.241355 0.877099 -3.215119 9 6 0 -1.950304 0.826413 -2.398650 10 6 0 -0.488075 -0.043995 -4.837824 11 6 0 0.148936 2.703433 -3.454481 12 14 0 2.946668 0.441817 -3.046081 13 6 0 2.891995 0.614832 -4.919584 14 6 0 4.171177 -0.970642 -2.747496 15 6 0 3.595369 2.062438 -2.329064 16 6 0 1.130777 0.033464 3.561685 17 1 0 -0.939266 -0.019176 -0.494326 18 1 0 -0.910734 -0.001966 1.925228 19 1 0 3.202831 -0.022068 2.005353 20 1 0 3.329230 -0.032786 -0.406195 21 1 0 1.066418 -1.077520 -2.529473 22 1 0 -2.650232 1.201845 -3.144248 23 1 0 -2.050025 1.473118 -1.531658 24 1 0 -2.288625 -0.175113 -2.141981 25 1 0 -1.256074 0.462616 -5.419810 26 1 0 -0.850038 -1.053616 -4.648322 27 1 0 0.390586 -0.121089 -5.463684 28 1 0 -0.696029 3.188559 -3.939259 29 1 0 1.022593 2.895807 -4.066655 30 1 0 0.297916 3.202355 -2.498497 31 1 0 3.892408 0.900398 -5.242861 32 1 0 2.210299 1.368394 -5.294760 33 1 0 2.660810 -0.326742 -5.409891 34 1 0 5.092578 -0.754992 -3.286023 35 1 0 3.778926 -1.901275 -3.154734 36 1 0 4.447700 -1.163560 -1.715920 37 1 0 4.630101 2.195380 -2.641198 38 1 0 3.575896 2.125358 -1.245702 39 1 0 3.038040 2.912891 -2.710667 40 1 0 0.135112 -0.194193 3.905660 41 1 0 1.419884 1.018869 3.894464 42 1 0 1.818309 -0.709523 3.934634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365860 0.000000 3 N 2.361921 1.341238 0.000000 4 C 2.710265 2.315779 1.343807 0.000000 5 C 2.368068 2.710606 2.362324 1.363640 0.000000 6 C 1.401889 2.414170 2.798246 2.414959 1.405933 7 C 2.570112 3.828159 4.330948 3.833217 2.580584 8 Si 3.341339 4.670431 5.530270 5.357908 4.270261 9 C 3.200026 4.319511 5.494883 5.778826 5.032520 10 C 4.862581 6.223009 7.094735 6.846880 5.657599 11 C 4.389097 5.528690 6.227370 5.976408 4.955577 12 Si 4.261064 5.323840 5.439252 4.522152 3.178705 13 C 5.739683 6.946111 7.227815 6.385375 5.032666 14 C 5.088182 5.938060 5.769186 4.651614 3.460262 15 C 4.754458 5.552729 5.439335 4.462356 3.384975 16 C 3.737028 2.470106 1.495531 2.457734 3.727093 17 H 1.061577 2.083958 3.301077 3.770178 3.350721 18 H 2.129775 1.068799 2.059229 3.267183 3.778704 19 H 3.778896 3.266124 2.060223 1.069427 2.129880 20 H 3.354079 3.771608 3.300384 2.079032 1.062881 21 H 2.948988 4.179942 4.721308 4.266712 3.075535 22 H 4.284211 5.367424 6.556725 6.845433 6.069073 23 H 2.952737 3.842953 5.031589 5.468803 4.920809 24 H 3.139515 4.192066 5.433517 5.816428 5.147243 25 H 5.582658 6.916433 7.875196 7.720709 6.575231 26 H 4.841443 6.164662 7.083418 6.913233 5.785558 27 H 5.478966 6.841776 7.568797 7.137705 5.854727 28 H 5.115576 6.228615 7.044247 6.921893 5.959988 29 H 5.095987 6.240482 6.783581 6.332937 5.214149 30 H 4.072630 5.027632 5.640060 5.446848 4.593441 31 H 6.591597 7.722484 7.860945 6.896610 5.579720 32 H 5.898509 7.149950 7.563045 6.844941 5.518961 33 H 6.037681 7.286801 7.635853 6.834629 5.472841 34 H 6.107562 6.938615 6.694367 5.505082 4.367904 35 H 5.277070 6.191195 6.149939 5.151404 3.975076 36 H 4.907167 5.534733 5.155390 3.954322 2.958789 37 H 5.764846 6.504924 6.256064 5.160646 4.149622 38 H 4.342344 4.911663 4.626475 3.633597 2.775455 39 H 5.006230 5.859411 5.907269 5.103563 4.075853 40 H 3.912819 2.550795 2.106427 3.319831 4.462376 41 H 4.268608 3.073760 2.110818 2.836060 4.095565 42 H 4.392154 3.226185 2.109080 2.667178 3.988352 6 7 8 9 10 6 C 0.000000 7 C 1.532811 0.000000 8 Si 3.001188 1.959843 0.000000 9 C 3.655791 3.281736 1.894649 0.000000 10 C 4.438801 3.087615 1.882141 2.974103 0.000000 11 C 3.978217 3.160633 1.882848 3.007456 3.141303 12 Si 2.935852 1.954516 3.222040 4.954535 3.904334 13 C 4.560473 3.204100 3.576572 5.463308 3.444650 14 C 3.722507 3.140224 4.806585 6.389337 5.190065 15 C 3.544984 3.163706 4.112247 5.682173 5.235022 16 C 4.293489 5.826277 6.965597 6.756288 8.554440 17 H 2.148550 2.789161 2.948407 2.315959 4.366939 18 H 3.390464 4.698295 5.257755 4.523587 6.776376 19 H 3.393513 4.708384 6.318564 6.831542 7.775111 20 H 2.157967 2.812932 4.633252 5.708027 5.849041 21 H 2.099979 1.098248 2.449677 3.569690 2.968688 22 H 4.697214 4.150764 2.431701 1.089388 3.015831 23 H 3.653875 3.666794 2.541764 1.086207 3.958794 24 H 3.763529 3.510888 2.539703 1.087840 3.244494 25 H 5.311438 4.038790 2.462135 3.121171 1.088661 26 H 4.543028 3.319861 2.480369 3.131472 1.089157 27 H 4.802085 3.306415 2.540034 3.971392 1.081522 28 H 4.903512 4.096103 2.464538 3.086488 3.361557 29 H 4.421115 3.435907 2.529399 3.987825 3.394002 30 H 3.767067 3.361519 2.492222 3.272546 4.077869 31 H 5.332696 4.109267 4.604376 6.498638 4.499397 32 H 4.871323 3.479829 3.252212 5.098217 3.079750 33 H 4.913448 3.475079 3.832599 5.626696 3.212894 34 H 4.720004 4.074673 5.578493 7.272582 5.835862 35 H 4.019473 3.299657 4.887297 6.390306 4.948695 36 H 3.590881 3.469920 5.329083 6.735025 5.946561 37 H 4.501551 4.088065 5.079206 6.725669 6.002973 38 H 3.232480 3.348900 4.473048 5.792705 5.841686 39 H 3.975055 3.483334 3.892731 5.416116 5.069660 40 H 4.760598 6.265813 7.210749 6.718253 8.766952 41 H 4.741984 6.248894 7.302464 7.141322 9.001269 42 H 4.760153 6.265207 7.607796 7.528083 9.094963 11 12 13 14 15 11 C 0.000000 12 Si 3.620636 0.000000 13 C 3.746085 1.882269 0.000000 14 C 5.493367 1.893044 2.977919 0.000000 15 C 3.681757 1.887151 3.049769 3.115480 0.000000 16 C 7.570953 6.864895 8.681694 7.075170 6.700141 17 H 4.166449 4.671664 5.887566 5.665570 5.316230 18 H 6.114193 6.307963 7.854466 6.971262 6.531901 19 H 6.823813 5.079153 6.961107 4.942374 4.825601 20 H 5.185866 2.709353 4.580530 2.658973 2.856260 21 H 3.999128 2.471965 3.451002 3.114239 4.036719 22 H 3.191607 5.649122 5.849161 7.169988 6.357097 23 H 3.169598 5.322030 6.052954 6.793642 5.731809 24 H 3.993794 5.348486 5.931098 6.536708 6.297859 25 H 3.295123 4.826807 4.180894 6.216956 5.970648 26 H 4.066771 4.383889 4.106107 5.369602 5.903423 27 H 3.474654 3.563037 2.663583 4.732049 4.986409 28 H 1.088266 4.648828 4.523165 6.512215 4.719849 29 H 1.083993 3.281113 3.070016 5.157828 3.214484 30 H 1.088587 3.864752 4.391604 5.698952 3.493038 31 H 4.523585 2.435275 1.089442 3.131350 3.150997 32 H 3.068904 2.541130 1.083200 3.975511 3.345963 33 H 4.394895 2.501998 1.086466 3.127964 4.009124 34 H 6.035617 2.468775 3.063903 1.088805 3.330963 35 H 5.871117 2.488883 3.198771 1.088935 4.052955 36 H 6.037847 2.568980 3.980748 1.085279 3.392562 37 H 4.582617 2.464317 3.272642 3.200876 1.088930 38 H 4.117879 2.543934 4.030734 3.492129 1.085363 39 H 2.990660 2.495407 3.190880 4.045638 1.086051 40 H 7.910000 7.525693 9.281156 7.820306 7.479141 41 H 7.645917 7.129882 8.945267 7.459451 6.674884 42 H 8.308676 7.164437 9.016867 7.089079 7.076414 16 17 18 19 20 16 C 0.000000 17 H 4.554018 0.000000 18 H 2.616680 2.419783 0.000000 19 H 2.592038 4.837910 4.114395 0.000000 20 H 4.536702 4.269427 4.838779 2.414883 0.000000 21 H 6.191982 3.047078 4.991023 5.122782 3.274156 22 H 7.786571 3.382364 5.493142 7.891433 6.691429 23 H 6.175132 2.129973 3.927329 6.506806 5.698315 24 H 6.653392 2.135382 4.297761 6.883306 5.881625 25 H 9.303144 4.959121 7.367813 8.674664 6.812251 26 H 8.515256 4.281788 6.657417 7.858832 6.041855 27 H 9.056990 5.145232 7.503575 7.981545 5.849925 28 H 8.340024 4.713415 6.679652 7.800490 6.249985 29 H 8.148392 5.010743 6.930909 7.080729 5.224576 30 H 6.889219 3.990686 5.594448 6.254606 4.902318 31 H 9.268130 6.836613 8.675594 7.339147 4.957957 32 H 9.021310 5.906714 7.984169 7.497343 5.207050 33 H 9.108234 6.100649 8.164886 7.441267 5.056695 34 H 7.950386 6.687162 7.985232 5.666303 3.453170 35 H 7.474369 5.734230 7.169818 5.521757 3.353795 36 H 6.347280 5.641038 6.581798 4.086634 2.060341 37 H 7.442775 6.366408 7.508756 5.342715 3.413535 38 H 5.784946 5.054728 5.891532 3.914074 2.328776 39 H 7.160389 5.415547 6.751350 5.557157 3.751319 40 H 1.077727 4.532637 2.247856 3.612713 5.368477 41 H 1.079513 5.089657 3.217417 2.798427 4.821541 42 H 1.078805 5.262745 3.462084 2.472169 4.645821 21 22 23 24 25 21 H 0.000000 22 H 4.403060 0.000000 23 H 4.148928 1.741920 0.000000 24 H 3.495826 1.741067 1.773723 0.000000 25 H 4.014976 2.769172 4.095021 3.495285 0.000000 26 H 2.857078 3.254234 4.187833 3.020438 1.749005 27 H 3.159289 4.046790 4.894783 4.267880 1.747605 28 H 4.826297 2.897927 3.251551 4.132899 3.152213 29 H 4.260537 4.148492 4.229803 4.909082 3.597744 30 H 4.348434 3.620858 3.072110 4.269027 4.295942 31 H 4.388719 6.877586 7.029477 6.998383 5.170090 32 H 3.864941 5.317632 5.685267 5.706378 3.584943 33 H 3.376767 5.973013 6.361772 5.932886 3.995643 34 H 4.109301 7.987516 7.684988 7.491812 6.807422 35 H 2.902968 7.138875 6.928028 6.389091 6.005812 36 H 3.478842 7.616817 7.014731 6.821776 6.992588 37 H 4.839854 7.365013 6.810052 7.330568 6.735741 38 H 4.266612 6.574346 5.670818 6.363026 6.598168 39 H 4.454605 5.955847 5.417694 6.183247 5.637616 40 H 6.561901 7.707677 6.092551 6.515277 9.451518 41 H 6.766591 8.132822 6.456733 7.184518 9.707001 42 H 6.518086 8.586720 7.043314 7.353758 9.916217 26 27 28 29 30 26 H 0.000000 27 H 1.753160 0.000000 28 H 4.303782 3.802417 0.000000 29 H 4.409425 3.384196 1.748026 0.000000 30 H 4.904369 4.454908 1.750403 1.754494 0.000000 31 H 5.163570 3.654444 5.290446 3.687947 5.074536 32 H 3.955968 2.357638 3.687428 2.291697 3.852234 33 H 3.665295 2.280155 5.078235 3.856534 5.149175 34 H 6.104074 5.220418 7.034648 5.522906 6.266544 35 H 4.937271 4.470030 6.822544 5.607224 6.212496 36 H 6.056162 5.620735 7.095218 5.808250 6.074072 37 H 6.679554 5.595172 5.571268 3.941654 4.449965 38 H 6.424375 5.743179 5.160910 3.882104 3.670773 39 H 5.882588 4.877822 3.940647 2.429202 2.763528 40 H 8.653308 9.373112 8.583505 8.596135 7.250949 41 H 9.078928 9.483349 8.399515 8.189027 6.848092 42 H 8.994755 9.524339 9.138661 8.812049 7.681117 31 32 33 34 35 31 H 0.000000 32 H 1.746770 0.000000 33 H 1.746598 1.757755 0.000000 34 H 2.830183 4.105036 3.256947 0.000000 35 H 3.496073 4.210824 2.969019 1.748394 0.000000 36 H 4.124025 4.921874 4.187918 1.745858 1.749761 37 H 2.998303 3.685205 4.231414 3.055222 4.215542 38 H 4.192611 4.339668 4.918399 3.841829 4.460873 39 H 3.345457 3.122204 4.233596 4.243292 4.891043 40 H 9.950420 9.560116 9.652783 8.752787 8.126541 41 H 9.466685 9.229776 9.482699 8.258006 7.986458 42 H 9.545688 9.468532 9.390233 7.928480 7.451404 36 37 38 39 40 36 H 0.000000 37 H 3.488823 0.000000 38 H 3.434840 1.750331 0.000000 39 H 4.426525 1.747657 1.748034 0.000000 40 H 7.151242 8.293150 6.614820 7.864906 0.000000 41 H 6.738478 7.375944 5.682782 7.059285 1.766998 42 H 6.248889 7.719210 6.161294 7.666137 1.760556 41 42 41 H 0.000000 42 H 1.774175 0.000000 Interatomic angles: C1-C2-N3=121.4965 C2-N3-C4=119.1908 N3-C4-C5=121.5058 C2-C1-C6=121.437 C1-C6-C7=122.2087 C6-C7-Si8=117.9567 C7-Si8-C9=116.7197 C7-Si8-C10=106.943 C9-Si8-C10=103.8986 C7-Si8-C11=110.6568 C9-Si8-C11=105.5277 C10-Si8-C11=113.0955 C6-C7-Si12=114.1308 Si8-C7-Si12=110.7993 C7-Si12-C13=113.2391 C7-Si12-C14=109.3941 C13-Si12-C14=104.1443 C7-Si12-C15=110.8661 C13-Si12-C15=108.0126 C14-Si12-C15=111.0065 C2-N3-C16=120.995 C4-N3-C16=119.8079 C2-C1-H17=117.7525 C6-C1-H17=120.7993 C1-C2-H18=121.558 N3-C2-H18=116.9455 N3-C4-H19=116.7802 C5-C4-H19=121.7138 C4-C5-H20=117.3806 C6-C7-H21=104.6982 Si8-C7-H21=102.8009 Si12-C7-H21=104.63 Si8-C9-H22=105.9837 Si8-C9-H23=114.2579 H22-C9-H23=106.387 Si8-C9-H24=114.0056 H22-C9-H24=106.1974 H23-C9-H24=109.3453 Si8-C10-H25=109.0042 Si8-C10-H26=110.3165 H25-C10-H26=106.8542 Si8-C10-H27=115.2967 H25-C10-H27=107.2741 H26-C10-H27=107.7344 Si8-C11-H28=109.1525 Si8-C11-H29=114.2677 H28-C11-H29=107.1633 Si8-C11-H30=111.1794 H28-C11-H30=107.0465 H29-C11-H30=107.7167 Si12-C13-H31=107.0242 Si12-C13-H32=115.2755 H31-C13-H32=107.0242 Si12-C13-H33=112.0679 H31-C13-H33=106.7771 H32-C13-H33=108.2211 Si12-C14-H34=108.7598 Si12-C14-H35=110.2229 H34-C14-H35=106.8058 Si12-C14-H36=116.5748 H34-C14-H36=106.841 H35-C14-H36=107.1777 Si12-C15-H37=108.8184 Si12-C15-H38=115.0154 H37-C15-H38=107.2226 Si12-C15-H39=111.2582 H37-C15-H39=106.9365 H38-C15-H39=107.2246 N3-C16-H40=108.8016 N3-C16-H41=109.0444 H40-C16-H41=109.9899 N3-C16-H42=108.9483 H40-C16-H42=109.4487 H41-C16-H42=110.5745 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.722264 1.212120 -0.392650 2 6 0 -3.076409 1.196497 -0.214828 3 7 0 -3.741018 0.052595 0.005857 4 6 0 -3.059498 -1.105035 0.041098 5 6 0 -1.707363 -1.141497 -0.131861 6 6 0 -0.965989 0.032377 -0.353292 7 6 0 0.551147 0.026811 -0.571866 8 14 0 1.571206 1.590056 0.025400 9 6 0 0.710265 3.272223 -0.111680 10 6 0 3.055586 1.747137 -1.121072 11 6 0 2.052584 1.416371 1.837367 12 14 0 1.431817 -1.628640 -0.020470 13 6 0 3.309960 -1.532897 -0.100151 14 6 0 0.987214 -3.011623 -1.234266 15 6 0 0.945488 -2.093715 1.742632 16 6 0 -5.219351 0.052136 0.232012 17 1 0 -1.259358 2.148458 -0.582218 18 1 0 -3.655205 2.094434 -0.247033 19 1 0 -3.628931 -1.994498 0.209246 20 1 0 -1.236111 -2.093696 -0.100964 21 1 0 0.675649 0.057242 -1.662610 22 1 0 1.479104 4.019357 0.081822 23 1 0 -0.069129 3.436146 0.626914 24 1 0 0.318683 3.489485 -1.103071 25 1 0 3.677216 2.575180 -0.784762 26 1 0 2.728936 1.987713 -2.131858 27 1 0 3.689339 0.872673 -1.179029 28 1 0 2.573063 2.317263 2.156457 29 1 0 2.707133 0.577886 2.046053 30 1 0 1.172590 1.315168 2.470132 31 1 0 3.693356 -2.489807 0.252291 32 1 0 3.760439 -0.764377 0.516102 33 1 0 3.669442 -1.406568 -1.117610 34 1 0 1.572983 -3.895680 -0.987660 35 1 0 1.261499 -2.725004 -2.248365 36 1 0 -0.052931 -3.320384 -1.258688 37 1 0 1.299201 -3.102489 1.950073 38 1 0 -0.121040 -2.079489 1.943447 39 1 0 1.418017 -1.437438 2.467563 40 1 0 -5.615728 1.010790 -0.060156 41 1 0 -5.415519 -0.124852 1.278693 42 1 0 -5.666114 -0.720933 -0.373453 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5634555 0.3009018 0.2261028 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1418.9199006166 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65630362 A.U. after 10 cycles Convg = 0.5028D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000035265 -0.003789800 0.000068286 2 6 0.000008494 -0.000055521 0.000000341 3 7 0.000005920 0.000202433 -0.000010083 4 6 -0.000001165 -0.000030017 0.000004023 5 6 0.000004574 -0.000016694 0.000010952 6 6 0.000370209 0.004266404 -0.000040263 7 6 -0.001138901 0.001958653 -0.000121749 8 14 -0.000014882 0.000048155 -0.000030904 9 6 -0.000020053 -0.000011826 0.000003080 10 6 0.000079071 -0.000025986 0.000016296 11 6 0.000004762 -0.000023858 -0.000001150 12 14 0.000698515 -0.002510721 0.000095011 13 6 0.000007743 0.000002475 -0.000010032 14 6 -0.000015247 -0.000014115 -0.000010824 15 6 -0.000020390 0.000008143 -0.000000397 16 6 -0.000013127 -0.000121403 0.000005195 17 1 0.000025597 0.000018785 0.000010865 18 1 0.000000121 0.000013482 -0.000000130 19 1 0.000000502 0.000015948 0.000001639 20 1 0.000011198 0.000028020 -0.000003444 21 1 0.000065065 0.000001131 -0.000002627 22 1 0.000008845 0.000013745 0.000008011 23 1 -0.000056559 -0.000013213 -0.000048314 24 1 0.000004179 -0.000015920 -0.000002769 25 1 0.000002453 0.000019925 0.000019398 26 1 -0.000007454 -0.000011911 0.000012219 27 1 -0.000052015 0.000022295 -0.000018650 28 1 0.000005554 0.000007591 -0.000000367 29 1 0.000027741 -0.000008028 -0.000011545 30 1 0.000006196 -0.000010598 0.000030984 31 1 -0.000006650 -0.000001737 0.000002065 32 1 0.000006013 0.000018241 0.000009354 33 1 -0.000003666 -0.000013701 0.000004615 34 1 -0.000009269 -0.000007983 -0.000019373 35 1 -0.000007264 -0.000004114 0.000026840 36 1 0.000013332 0.000007411 -0.000000800 37 1 -0.000007407 0.000008634 -0.000003333 38 1 -0.000000065 -0.000017380 0.000012097 39 1 -0.000024361 0.000019609 -0.000004687 40 1 -0.000024838 0.000047017 0.000006791 41 1 -0.000002374 -0.000032370 -0.000004636 42 1 0.000034337 0.000008798 -0.000001985 ------------------------------------------------------------------- Cartesian Forces: Max 0.004266404 RMS 0.000596024 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000009( 1) 3 N 2 0.000017( 2) 1 0.000086( 42) 4 C 3 0.000007( 3) 2 0.000095( 43) 1 0.000065( 82) 0 5 C 4 -0.000007( 4) 3 0.000044( 44) 2 0.000021( 83) 0 6 C 1 -0.000029( 5) 2 0.000029( 45) 3 0.000211( 84) 0 7 C 6 0.000049( 6) 1 0.000122( 46) 2 0.000100( 85) 0 8 Si 7 0.000016( 7) 6 0.000254( 47) 1 0.000011( 86) 0 9 C 8 0.000041( 8) 7 0.000200( 48) 6 -0.000258( 87) 0 10 C 8 -0.000030( 9) 7 0.000038( 49) 6 0.000009( 88) 0 11 C 8 -0.000027( 10) 7 -0.000248( 50) 6 0.000023( 89) 0 12 Si 7 -0.000077( 11) 6 -0.000060( 51) 1 0.008627( 90) 0 13 C 12 -0.000006( 12) 7 0.000007( 52) 6 0.000037( 91) 0 14 C 12 0.000001( 13) 7 -0.000066( 53) 6 0.000012( 92) 0 15 C 12 0.000000( 14) 7 -0.000202( 54) 6 -0.000071( 93) 0 16 C 3 0.000003( 15) 2 0.000012( 55) 1 0.000189( 94) 0 17 H 1 -0.000028( 16) 2 0.000005( 56) 3 0.000032( 95) 0 18 H 2 0.000000( 17) 1 0.000000( 57) 6 -0.000023( 96) 0 19 H 4 0.000001( 18) 3 -0.000002( 58) 2 -0.000029( 97) 0 20 H 5 0.000011( 19) 4 -0.000003( 59) 3 -0.000050( 98) 0 21 H 7 -0.000009( 20) 6 0.000013( 60) 1 -0.000129( 99) 0 22 H 9 -0.000006( 21) 8 -0.000007( 61) 7 -0.000033( 100) 0 23 H 9 -0.000041( 22) 8 0.000107( 62) 7 0.000067( 101) 0 24 H 9 0.000013( 23) 8 -0.000022( 63) 7 -0.000004( 102) 0 25 H 10 -0.000003( 24) 8 -0.000056( 64) 7 0.000009( 103) 0 26 H 10 0.000016( 25) 8 -0.000020( 65) 7 0.000005( 104) 0 27 H 10 -0.000033( 26) 8 0.000059( 66) 7 -0.000074( 105) 0 28 H 11 -0.000001( 27) 8 0.000019( 67) 7 -0.000002( 106) 0 29 H 11 0.000027( 28) 8 -0.000027( 68) 7 -0.000012( 107) 0 30 H 11 0.000023( 29) 8 -0.000047( 69) 7 0.000014( 108) 0 31 H 13 -0.000007( 30) 12 0.000000( 70) 7 0.000000( 109) 0 32 H 13 0.000006( 31) 12 -0.000023( 71) 7 0.000032( 110) 0 33 H 13 0.000011( 32) 12 -0.000022( 72) 7 0.000002( 111) 0 34 H 14 0.000000( 33) 12 -0.000007( 73) 7 -0.000044( 112) 0 35 H 14 -0.000004( 34) 12 0.000009( 74) 7 -0.000053( 113) 0 36 H 14 0.000001( 35) 12 0.000005( 75) 7 -0.000027( 114) 0 37 H 15 -0.000005( 36) 12 0.000011( 76) 7 0.000018( 115) 0 38 H 15 0.000011( 37) 12 -0.000034( 77) 7 0.000013( 116) 0 39 H 15 0.000030( 38) 12 -0.000009( 78) 7 0.000020( 117) 0 40 H 16 0.000015( 39) 3 0.000007( 79) 2 -0.000099( 118) 0 41 H 16 -0.000032( 40) 3 0.000011( 80) 2 -0.000013( 119) 0 42 H 16 0.000015( 41) 3 -0.000015( 81) 2 0.000060( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.008626830 RMS 0.000790264 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 44 out of a maximum of 130 on scan point 7 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 34 36 35 38 37 39 40 41 42 43 44 Trust test= 8.25D-01 RLast= 7.66D-02 DXMaxT set to 7.07D-02 Eigenvalues --- 0.00005 0.00089 0.00151 0.00242 0.00413 Eigenvalues --- 0.00734 0.00940 0.02210 0.03580 0.03963 Eigenvalues --- 0.04208 0.07006 0.07565 0.07656 0.07771 Eigenvalues --- 0.07854 0.07999 0.08083 0.08113 0.08274 Eigenvalues --- 0.08440 0.08662 0.08726 0.09213 0.09537 Eigenvalues --- 0.09719 0.10691 0.12979 0.13306 0.15750 Eigenvalues --- 0.16806 0.17564 0.17818 0.18321 0.18496 Eigenvalues --- 0.18677 0.19306 0.19601 0.19872 0.20118 Eigenvalues --- 0.20485 0.20591 0.21249 0.21778 0.22213 Eigenvalues --- 0.23055 0.24296 0.26080 0.26841 0.28277 Eigenvalues --- 0.29930 0.30114 0.30201 0.30620 0.31109 Eigenvalues --- 0.31432 0.31470 0.31731 0.32281 0.32450 Eigenvalues --- 0.32588 0.32840 0.33136 0.33579 0.33736 Eigenvalues --- 0.33798 0.34109 0.34235 0.34445 0.35102 Eigenvalues --- 0.35134 0.35670 0.36250 0.36404 0.37614 Eigenvalues --- 0.37683 0.38328 0.38333 0.38355 0.38404 Eigenvalues --- 0.38439 0.38497 0.38519 0.38540 0.38576 Eigenvalues --- 0.38617 0.38755 0.38963 0.39179 0.39289 Eigenvalues --- 0.39434 0.39515 0.39797 0.39989 0.40462 Eigenvalues --- 0.40722 0.41035 0.41187 0.41253 0.41318 Eigenvalues --- 0.41619 0.43877 0.44688 0.45832 0.47267 Eigenvalues --- 0.48451 0.49103 0.49784 0.51846 0.56232 Eigenvalues --- 0.57958 0.60159 0.61840 0.75964 0.83888 Eigenvalues --- 0.94867 2.11746 3.46843 24.160081000.00000 RFO step: Lambda=-9.62210369D-06. Quartic linear search produced a step of 0.68822. Maximum step size ( 0.071) exceeded in Quadratic search. -- Step size scaled by 0.244 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.58110 0.00001 0.00016 0.00020 0.00036 2.58146 r2 2.53457 0.00002 -0.00022 -0.00026 -0.00048 2.53409 r3 2.53943 0.00001 0.00019 0.00029 0.00048 2.53991 r4 2.57691 -0.00001 -0.00015 -0.00021 -0.00035 2.57655 r5 2.64919 -0.00003 -0.00018 -0.00025 -0.00043 2.64876 r6 2.89659 0.00005 0.00002 -0.00016 -0.00014 2.89645 r7 3.70357 0.00002 -0.00001 -0.00009 -0.00010 3.70346 r8 3.58037 0.00004 -0.00004 -0.00006 -0.00010 3.58027 r9 3.55673 -0.00003 -0.00005 0.00011 0.00006 3.55679 r10 3.55807 -0.00003 0.00001 0.00001 0.00002 3.55809 r11 3.69350 -0.00008 -0.00018 0.00001 -0.00018 3.69333 r12 3.55697 -0.00001 -0.00003 0.00002 -0.00001 3.55696 r13 3.57733 0.00000 0.00000 0.00014 0.00014 3.57747 r14 3.56620 0.00000 0.00016 0.00010 0.00026 3.56646 r15 2.82614 0.00000 0.00000 0.00000 0.00000 2.82614 r16 2.00609 -0.00003 -0.00001 0.00007 0.00006 2.00615 r17 2.01974 0.00000 -0.00005 -0.00005 -0.00010 2.01964 r18 2.02092 0.00000 0.00005 0.00006 0.00012 2.02104 r19 2.00855 0.00001 0.00002 0.00007 0.00009 2.00864 r20 2.07539 -0.00001 -0.00002 -0.00008 -0.00010 2.07529 r21 2.05864 -0.00001 0.00000 0.00001 0.00001 2.05866 r22 2.05263 -0.00004 -0.00001 0.00001 0.00000 2.05264 r23 2.05572 0.00001 0.00000 -0.00001 -0.00001 2.05571 r24 2.05727 0.00000 0.00001 -0.00004 -0.00003 2.05724 r25 2.05821 0.00002 0.00000 -0.00002 -0.00002 2.05819 r26 2.04378 -0.00003 0.00000 0.00009 0.00009 2.04387 r27 2.05652 0.00000 -0.00001 0.00001 0.00001 2.05653 r28 2.04845 0.00003 0.00001 -0.00007 -0.00006 2.04839 r29 2.05713 0.00002 0.00000 0.00000 0.00000 2.05713 r30 2.05875 -0.00001 0.00001 0.00002 0.00003 2.05877 r31 2.04695 0.00001 0.00001 -0.00004 -0.00003 2.04693 r32 2.05312 0.00001 0.00000 0.00003 0.00003 2.05315 r33 2.05754 0.00000 0.00001 -0.00002 -0.00001 2.05753 r34 2.05779 0.00000 0.00001 -0.00002 -0.00001 2.05778 r35 2.05088 0.00000 -0.00003 0.00008 0.00006 2.05094 r36 2.05778 -0.00001 -0.00001 0.00001 0.00000 2.05778 r37 2.05104 0.00001 0.00001 0.00000 0.00001 2.05105 r38 2.05234 0.00003 0.00002 -0.00001 0.00001 2.05235 r39 2.03661 0.00002 -0.00007 -0.00007 -0.00014 2.03647 r40 2.03998 -0.00003 -0.00003 -0.00006 -0.00010 2.03989 r41 2.03865 0.00002 0.00010 0.00014 0.00024 2.03889 a1 2.12051 0.00009 -0.00001 -0.00001 -0.00002 2.12049 a2 2.08027 0.00010 0.00002 0.00004 0.00005 2.08032 a3 2.12068 0.00004 0.00001 0.00000 0.00000 2.12068 a4 2.11947 0.00003 0.00004 -0.00002 0.00002 2.11949 a5 2.13294 0.00012 -0.00002 -0.00003 -0.00006 2.13289 a6 2.05873 0.00025 0.00004 -0.00065 -0.00061 2.05812 a7 2.03714 0.00020 0.00024 -0.00018 0.00007 2.03721 a8 1.86651 0.00004 0.00011 -0.00068 -0.00057 1.86594 a9 1.93132 -0.00025 -0.00038 0.00025 -0.00013 1.93119 a10 1.99196 -0.00006 0.00009 -0.00033 -0.00024 1.99172 a11 1.97640 0.00001 0.00025 0.00013 0.00038 1.97677 a12 1.90929 -0.00007 -0.00029 -0.00051 -0.00080 1.90848 a13 1.93498 -0.00020 -0.00020 0.00007 -0.00013 1.93485 a14 2.11176 0.00001 0.00083 0.00102 0.00185 2.11361 a15 2.05517 0.00000 -0.00003 -0.00002 -0.00005 2.05512 a16 2.12159 0.00000 -0.00011 -0.00015 -0.00026 2.12133 a17 2.03820 0.00000 -0.00014 -0.00020 -0.00034 2.03786 a18 2.04868 0.00000 -0.00001 0.00012 0.00012 2.04879 a19 1.82733 0.00001 0.00020 0.00028 0.00047 1.82780 a20 1.84977 -0.00001 0.00002 -0.00002 0.00000 1.84976 a21 1.99418 0.00011 -0.00011 -0.00012 -0.00023 1.99395 a22 1.98977 -0.00002 0.00003 0.00013 0.00017 1.98994 a23 1.90248 -0.00006 -0.00010 0.00070 0.00060 1.90309 a24 1.92539 -0.00002 0.00006 -0.00022 -0.00016 1.92523 a25 2.01231 0.00006 0.00002 -0.00043 -0.00041 2.01189 a26 1.90507 0.00002 0.00009 -0.00013 -0.00005 1.90502 a27 1.99435 -0.00003 -0.00013 0.00032 0.00019 1.99454 a28 1.94045 -0.00005 0.00006 -0.00016 -0.00010 1.94035 a29 1.86792 0.00000 -0.00001 0.00005 0.00003 1.86796 a30 2.01194 -0.00002 -0.00012 0.00016 0.00004 2.01198 a31 1.95595 -0.00002 0.00010 -0.00013 -0.00004 1.95592 a32 1.89822 -0.00001 0.00019 -0.00004 0.00015 1.89837 a33 1.92375 0.00001 -0.00046 0.00059 0.00013 1.92388 a34 2.03461 0.00001 0.00030 -0.00056 -0.00026 2.03435 a35 1.89924 0.00001 0.00051 0.00041 0.00092 1.90016 a36 2.00740 -0.00003 0.00007 -0.00006 0.00001 2.00741 a37 1.94182 -0.00001 -0.00067 -0.00040 -0.00107 1.94075 a38 1.89895 0.00001 -0.00008 -0.00008 -0.00017 1.89878 a39 1.90318 0.00001 -0.00005 -0.00013 -0.00018 1.90300 a40 1.90151 -0.00002 0.00012 0.00019 0.00032 1.90183 d1 -0.01017 0.00007 0.00000 -0.00001 -0.00002 -0.01019 d2 0.00912 0.00002 -0.00010 0.00014 0.00004 0.00916 d3 0.00072 0.00021 0.00028 -0.00011 0.00017 0.00089 d4 3.12485 0.00010 0.00064 0.00013 0.00077 3.12562 d6 5.68832 -0.00026 0.00030 0.00045 0.00074 5.68907 d7 3.66807 0.00001 -0.00005 0.00031 0.00026 3.66834 d8 1.51121 0.00002 0.00014 0.00024 0.00038 1.51159 d10 3.26544 0.00004 0.00000 -0.00113 -0.00113 3.26431 d11 1.24670 0.00001 0.00023 -0.00112 -0.00089 1.24581 d12 5.38758 -0.00007 0.00003 -0.00056 -0.00052 5.38706 d13 3.11549 0.00019 0.00129 0.00257 0.00386 3.11935 d14 3.12118 0.00003 0.00004 0.00024 0.00028 3.12146 d15 3.14447 -0.00002 0.00012 -0.00008 0.00004 3.14452 d16 3.15269 -0.00003 -0.00020 0.00002 -0.00018 3.15251 d17 3.15181 -0.00005 -0.00033 -0.00020 -0.00053 3.15128 d18 4.86607 -0.00013 0.00011 0.00043 0.00054 4.86662 d19 3.32235 -0.00003 -0.00083 -0.00038 -0.00121 3.32115 d20 1.28371 0.00007 -0.00080 -0.00038 -0.00117 1.28253 d21 5.35455 0.00000 -0.00079 -0.00033 -0.00112 5.35343 d22 3.19570 0.00001 0.00015 0.00269 0.00284 3.19854 d23 1.15309 0.00000 0.00018 0.00229 0.00247 1.15556 d24 5.30186 -0.00007 0.00008 0.00304 0.00312 5.30498 d25 3.19077 0.00000 0.00182 -0.00174 0.00008 3.19085 d26 1.09725 -0.00001 0.00186 -0.00183 0.00004 1.09728 d27 5.24788 0.00001 0.00197 -0.00200 -0.00002 5.24786 d28 3.11384 0.00000 0.00003 -0.00097 -0.00094 3.11290 d29 1.03875 0.00003 0.00015 -0.00118 -0.00103 1.03772 d30 5.15126 0.00000 0.00012 -0.00105 -0.00093 5.15033 d31 3.02640 -0.00004 0.00489 -0.00926 -0.00437 3.02203 d32 0.98824 -0.00005 0.00508 -0.00964 -0.00456 0.98368 d33 5.13472 -0.00003 0.00548 -0.00992 -0.00445 5.13027 d34 2.95953 0.00002 -0.01137 -0.01552 -0.02689 2.93265 d35 0.86027 0.00001 -0.01213 -0.01614 -0.02827 0.83200 d36 5.01150 0.00002 -0.01150 -0.01554 -0.02704 4.98446 d37 0.24637 -0.00010 -0.02789 -0.03695 -0.06484 0.18153 d38 4.43567 -0.00001 -0.02710 -0.03587 -0.06297 4.37270 d39 2.32784 0.00006 -0.02755 -0.03632 -0.06387 2.26397 d5 6.84679 0.00001 0.00065 0.00022 0.00087 6.84767 d9 2.87979 0.00863 0.00000 0.00000 0.00000 2.87979 Item Value Threshold Converged? Maximum Force 0.000258 0.002500 YES RMS Force 0.000066 0.001667 YES Maximum Displacement 0.064839 0.010000 NO RMS Displacement 0.011039 0.006667 NO Predicted change in Energy=-2.280724D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.366050( 1) 3 3 N 2 1.340984( 2) 1 121.495( 42) 4 4 C 3 1.344063( 3) 2 119.194( 43) 1 -0.584( 82) 0 5 5 C 4 1.363452( 4) 3 121.506( 44) 2 0.525( 83) 0 6 6 C 1 1.401662( 5) 2 121.438( 45) 3 0.051( 84) 0 7 7 C 6 1.532737( 6) 1 122.205( 46) 2 179.085( 85) 0 8 8 Si 7 1.959788( 7) 6 117.922( 47) 1 392.342( 86) 0 9 9 C 8 1.894595( 8) 7 116.724( 48) 6 325.959( 87) 0 10 10 C 8 1.882171( 9) 7 106.910( 49) 6 210.180( 88) 0 11 11 C 8 1.882858( 10) 7 110.649( 50) 6 86.608( 89) 0 12 12 Si 7 1.954424( 11) 6 114.117( 51) 1 165.000( 90) 0 13 13 C 12 1.882263( 12) 7 113.261( 52) 6 187.031( 91) 0 14 14 C 12 1.893118( 13) 7 109.348( 53) 6 71.380( 92) 0 15 15 C 12 1.887288( 14) 7 110.859( 54) 6 308.656( 93) 0 16 16 C 3 1.495530( 15) 2 121.101( 55) 1 178.725( 94) 0 17 17 H 1 1.061608( 16) 2 117.750( 56) 3 178.847( 95) 0 18 18 H 2 1.068746( 17) 1 121.543( 57) 6 180.167( 96) 0 19 19 H 4 1.069489( 18) 3 116.761( 58) 2 180.625( 97) 0 20 20 H 5 1.062926( 19) 4 117.387( 59) 3 180.555( 98) 0 21 21 H 7 1.098194( 20) 6 104.725( 60) 1 278.837( 99) 0 22 22 H 9 1.089393( 21) 8 105.984( 61) 7 190.288(100) 0 23 23 H 9 1.086210( 22) 8 114.245( 62) 7 73.484(101) 0 24 24 H 9 1.087835( 23) 8 114.015( 63) 7 306.729(102) 0 25 25 H 10 1.088645( 24) 8 109.039( 64) 7 183.263(103) 0 26 26 H 10 1.089149( 25) 8 110.308( 65) 7 66.209(104) 0 27 27 H 10 1.081571( 26) 8 115.273( 66) 7 303.953(105) 0 28 28 H 11 1.088269( 27) 8 109.150( 67) 7 182.822(106) 0 29 29 H 11 1.083962( 28) 8 114.278( 68) 7 62.870(107) 0 30 30 H 11 1.088585( 29) 8 111.174( 69) 7 300.680(108) 0 31 31 H 13 1.089456( 30) 12 107.026( 70) 7 178.356(109) 0 32 32 H 13 1.083187( 31) 12 115.278( 71) 7 59.457(110) 0 33 33 H 13 1.086480( 32) 12 112.066( 72) 7 295.092(111) 0 34 34 H 14 1.088800( 33) 12 108.768( 73) 7 173.149(112) 0 35 35 H 14 1.088932( 34) 12 110.230( 74) 7 56.361(113) 0 36 36 H 14 1.085308( 35) 12 116.560( 75) 7 293.943(114) 0 37 37 H 15 1.088929( 36) 12 108.871( 76) 7 168.028(115) 0 38 38 H 15 1.085367( 37) 12 115.016( 77) 7 47.670(116) 0 39 39 H 15 1.086057( 38) 12 111.197( 78) 7 285.588(117) 0 40 40 H 16 1.077653( 39) 3 108.792( 79) 2 10.401(118) 0 41 41 H 16 1.079461( 40) 3 109.034( 80) 2 250.537(119) 0 42 42 H 16 1.078933( 41) 3 108.967( 81) 2 129.716(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.366050 3 7 0 1.143437 0.000000 2.066612 4 6 0 2.315393 -0.011954 1.408675 5 6 0 2.367660 -0.013419 0.046225 6 6 0 1.195906 -0.001061 -0.731071 7 6 0 1.216506 -0.021796 -2.263529 8 14 0 -0.240895 0.880910 -3.213200 9 6 0 -1.949178 0.833019 -2.395298 10 6 0 -0.489412 -0.039198 -4.836225 11 6 0 0.152408 2.706752 -3.451458 12 14 0 2.946642 0.442174 -3.045279 13 6 0 2.893482 0.614829 -4.918853 14 6 0 4.169715 -0.971352 -2.745397 15 6 0 3.595565 2.062519 -2.327480 16 6 0 1.133316 0.028483 3.561837 17 1 0 -0.939323 -0.018911 -0.494293 18 1 0 -0.910832 -0.001855 1.925155 19 1 0 3.202710 -0.021914 2.005646 20 1 0 3.329322 -0.032306 -0.406172 21 1 0 1.064932 -1.076208 -2.530496 22 1 0 -2.648889 1.211227 -3.139705 23 1 0 -2.046370 1.478747 -1.527288 24 1 0 -2.289749 -0.168012 -2.139694 25 1 0 -1.254814 0.469873 -5.419452 26 1 0 -0.855013 -1.047543 -4.646959 27 1 0 0.389940 -0.119588 -5.460783 28 1 0 -0.692120 3.193692 -3.935183 29 1 0 1.025880 2.898264 -4.064112 30 1 0 0.302910 3.204595 -2.495154 31 1 0 3.893958 0.901128 -5.241338 32 1 0 2.211479 1.367710 -5.294796 33 1 0 2.663451 -0.327037 -5.409172 34 1 0 5.090140 -0.758992 -3.286883 35 1 0 3.774985 -1.902726 -3.148513 36 1 0 4.448463 -1.161239 -1.713827 37 1 0 4.638696 2.182757 -2.615900 38 1 0 3.550186 2.135992 -1.245554 39 1 0 3.055792 2.914519 -2.730297 40 1 0 0.125473 -0.137512 3.905396 41 1 0 1.482089 0.993175 3.897936 42 1 0 1.773749 -0.757018 3.931879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366050 0.000000 3 N 2.361850 1.340984 0.000000 4 C 2.710268 2.315816 1.344063 0.000000 5 C 2.368149 2.710707 2.362386 1.363452 0.000000 6 C 1.401662 2.414147 2.798175 2.414928 1.406182 7 C 2.569810 3.828081 4.330813 3.833110 2.580734 8 Si 3.340462 4.669428 5.528905 5.356635 4.269454 9 C 3.198542 4.317517 5.492434 5.776743 5.031162 10 C 4.861083 6.221677 7.093440 6.845907 5.657017 11 C 4.388884 5.527940 6.225572 5.974174 4.953833 12 Si 4.260510 5.323349 5.438612 4.521329 3.178079 13 C 5.739805 6.946240 7.227544 6.384720 5.032214 14 C 5.085987 5.935828 5.766916 4.649223 3.458063 15 C 4.753865 5.551958 5.438287 4.461068 3.384042 16 C 3.737900 2.471174 1.495530 2.456633 3.726243 17 H 1.061608 2.084121 3.300982 3.770214 3.350870 18 H 2.129751 1.068746 2.059135 3.267320 3.778759 19 H 3.778948 3.266025 2.060292 1.069489 2.129956 20 H 3.354162 3.771763 3.300575 2.078974 1.062926 21 H 2.948849 4.180355 4.722053 4.267711 3.076705 22 H 4.282690 5.365213 6.553972 6.843100 6.067592 23 H 2.950751 3.840016 5.027691 5.465075 4.917943 24 H 3.138386 4.190634 5.432127 5.815720 5.147193 25 H 5.582633 6.916529 7.874868 7.720223 6.574915 26 H 4.839692 6.163170 7.082597 6.913365 5.786278 27 H 5.475994 6.839006 7.565959 7.135012 5.852332 28 H 5.115111 6.227501 7.042051 6.919401 5.958139 29 H 5.096015 6.240113 6.782295 6.331161 5.212786 30 H 4.072711 5.026935 5.637874 5.443910 4.591014 31 H 6.591401 7.722209 7.860250 6.895525 5.578916 32 H 5.898825 7.150394 7.563179 6.844764 5.518914 33 H 6.038218 7.287288 7.635755 6.833993 5.472405 34 H 6.106488 6.937966 6.694210 5.505047 4.367767 35 H 5.271054 6.184833 6.143529 5.145230 3.969433 36 H 4.906577 5.533800 5.153969 3.952323 2.957197 37 H 5.755420 6.491368 6.237562 5.139231 4.131308 38 H 4.326394 4.897628 4.617938 3.630884 2.772549 39 H 5.028599 5.883226 5.929744 5.122843 4.093338 40 H 3.909830 2.546160 2.106249 3.323422 4.464975 41 H 4.286827 3.097327 2.110646 2.810890 4.078375 42 H 4.379376 3.209788 2.109405 2.686086 4.000497 6 7 8 9 10 6 C 0.000000 7 C 1.532737 0.000000 8 Si 3.000539 1.959788 0.000000 9 C 3.654709 3.281712 1.894595 0.000000 10 C 4.437797 3.086944 1.882171 2.974862 0.000000 11 C 3.977643 3.160452 1.882858 3.007161 3.141616 12 Si 2.935489 1.954424 3.221968 4.954220 3.904570 13 C 4.560548 3.204416 3.578319 5.465098 3.446527 14 C 3.720554 3.139315 4.806579 6.388990 5.191140 15 C 3.544749 3.163603 4.110855 5.679829 5.234315 16 C 4.293465 5.826177 6.965358 6.755480 8.553670 17 H 2.148392 2.788872 2.947870 2.315041 4.365227 18 H 3.390263 4.697982 5.256499 4.521227 6.774603 19 H 3.393717 4.708595 6.317425 6.829435 7.774527 20 H 2.158239 2.813161 4.632474 5.706836 5.848773 21 H 2.100245 1.098194 2.449812 3.570474 2.967787 22 H 4.696127 4.150820 2.431655 1.089393 3.017462 23 H 3.651869 3.666066 2.541545 1.086210 3.959462 24 H 3.763228 3.511486 2.539774 1.087835 3.244855 25 H 5.311189 4.038442 2.462627 3.124024 1.088645 26 H 4.542640 3.320254 2.480270 3.131085 1.089149 27 H 4.799355 3.303817 2.539799 3.971919 1.081571 28 H 4.902798 4.095930 2.464513 3.086133 3.362223 29 H 4.420877 3.435868 2.529523 3.987624 3.394252 30 H 3.766386 3.361236 2.492153 3.272040 4.078061 31 H 5.332536 4.109487 4.605514 6.499756 4.501362 32 H 4.871603 3.479839 3.253329 5.099417 3.079690 33 H 4.913714 3.475902 3.836230 5.630766 3.217401 34 H 4.719289 4.073788 5.578049 7.271961 5.835234 35 H 4.013976 3.296499 4.886727 6.388872 4.950372 36 H 3.590397 3.470742 5.329969 6.735821 5.949029 37 H 4.491597 4.086026 5.085468 6.728339 6.013686 38 H 3.220919 3.337422 4.451871 5.767379 5.826038 39 H 3.994582 3.496111 3.903448 5.430893 5.072262 40 H 4.760385 6.265731 7.200404 6.704092 8.763771 41 H 4.743217 6.250148 7.317755 7.169661 9.013222 42 H 4.759041 6.263717 7.602220 7.511429 9.083876 11 12 13 14 15 11 C 0.000000 12 Si 3.619535 0.000000 13 C 3.747383 1.882263 0.000000 14 C 5.492334 1.893118 2.978027 0.000000 15 C 3.678817 1.887288 3.050236 3.115875 0.000000 16 C 7.571104 6.863911 8.681249 7.071110 6.699554 17 H 4.167247 4.671280 5.888018 5.663647 5.315839 18 H 6.113510 6.307336 7.854524 6.968927 6.531015 19 H 6.821287 5.078661 6.960585 4.940541 4.824435 20 H 5.183530 2.708591 4.579632 2.657075 2.854926 21 H 3.998957 2.472108 3.450718 3.113978 4.036946 22 H 3.190776 5.648922 5.851404 7.170251 6.354338 23 H 3.169394 5.320616 6.054024 6.791649 5.728223 24 H 3.993636 5.349037 5.933165 6.537347 6.296622 25 H 3.294981 4.825940 4.180906 6.217171 5.968500 26 H 4.066799 4.386025 4.109577 5.373047 5.904246 27 H 3.475918 3.561875 2.664729 4.731334 4.985500 28 H 1.088269 4.647942 4.524896 6.511576 4.716833 29 H 1.083962 3.280202 3.071253 5.157193 3.212109 30 H 1.088585 3.863020 4.392297 5.696783 3.489130 31 H 4.523620 2.435307 1.089456 3.132403 3.150942 32 H 3.070944 2.541143 1.083187 3.975593 3.347151 33 H 4.397938 2.501974 1.086480 3.127246 4.009444 34 H 6.034870 2.468958 3.062027 1.088800 3.333936 35 H 5.870445 2.489049 3.201442 1.088932 4.053327 36 H 6.036290 2.568884 3.980524 1.085308 3.390666 37 H 4.593420 2.465167 3.287516 3.191414 1.088929 38 H 4.091048 2.544071 4.029680 3.505558 1.085367 39 H 2.998813 2.494718 3.178788 4.042406 1.086057 40 H 7.887577 7.523757 9.278753 7.828425 7.465281 41 H 7.662767 7.117356 8.937054 7.430786 6.660787 42 H 8.315053 7.175965 9.026140 7.097366 7.102702 16 17 18 19 20 16 C 0.000000 17 H 4.555246 0.000000 18 H 2.618815 2.419675 0.000000 19 H 2.589722 4.837990 4.114379 0.000000 20 H 4.535551 4.269575 4.838896 2.415161 0.000000 21 H 6.192054 3.046480 4.991062 5.124277 3.275660 22 H 7.785539 3.381429 5.490466 7.889011 6.690111 23 H 6.173561 2.129697 3.924409 6.502803 5.695458 24 H 6.653077 2.133829 4.295581 6.882753 5.881961 25 H 9.303845 4.959399 7.367774 8.674299 6.811715 26 H 8.514435 4.278999 6.655018 7.859656 6.043479 27 H 9.054402 5.142286 7.500530 7.979272 5.847792 28 H 8.340028 4.713985 6.678541 7.797646 6.247638 29 H 8.148759 5.011541 6.930574 7.078700 5.222510 30 H 6.889441 3.992190 5.594070 6.251112 4.899035 31 H 9.267068 6.836777 8.675253 7.338162 4.956707 32 H 9.021968 5.907208 7.984499 7.497336 5.206560 33 H 9.107509 6.101719 8.165391 7.440661 5.055716 34 H 7.948681 6.685859 7.984376 5.667146 3.453556 35 H 7.465707 5.728730 7.163261 5.516368 3.349258 36 H 6.343364 5.640959 6.580912 4.084660 2.058380 37 H 7.422467 6.361043 7.496064 5.318018 3.391735 38 H 5.778742 5.036238 5.875752 3.917601 2.335564 39 H 7.184432 5.437433 6.775882 5.574350 3.762998 40 H 1.077653 4.528258 2.239126 3.618260 5.372647 41 H 1.079461 5.116564 3.256996 2.751673 4.794708 42 H 1.078933 5.243716 3.435722 2.508521 4.665157 21 22 23 24 25 21 H 0.000000 22 H 4.404084 0.000000 23 H 4.149026 1.741978 0.000000 24 H 3.497345 1.741064 1.773722 0.000000 25 H 4.014680 2.773138 4.097966 3.497828 0.000000 26 H 2.857696 3.254512 4.187341 3.019672 1.749040 27 H 3.155522 4.048821 4.895168 4.267635 1.747681 28 H 4.826222 2.896877 3.251613 4.132463 3.152596 29 H 4.260274 4.147836 4.229566 4.909055 3.596608 30 H 4.348241 3.619680 3.071553 4.268807 4.296129 31 H 4.388840 6.879089 7.029602 7.000106 5.169870 32 H 3.863763 5.319029 5.686451 5.707378 3.582853 33 H 3.376878 5.978101 6.364928 5.937084 3.998497 34 H 4.107925 7.987239 7.683321 7.491866 6.805615 35 H 2.899908 7.138833 6.924659 6.388109 6.007101 36 H 3.481733 7.618013 7.013357 6.824321 6.994251 37 H 4.837349 7.370695 6.809612 7.331864 6.747395 38 H 4.259788 6.547635 5.642055 6.341353 6.579164 39 H 4.464230 5.967596 5.435139 6.198840 5.638188 40 H 6.571487 7.690880 6.069864 6.509788 9.445999 41 H 6.766173 8.163389 6.489904 7.213050 9.725132 42 H 6.508962 8.569773 7.028119 7.329593 9.905798 26 27 28 29 30 26 H 0.000000 27 H 1.753089 0.000000 28 H 4.303630 3.804751 0.000000 29 H 4.409859 3.385637 1.747977 0.000000 30 H 4.904257 4.455640 1.750397 1.754467 0.000000 31 H 5.167526 3.656249 5.290936 3.687856 5.073767 32 H 3.956831 2.357458 3.689667 2.294084 3.854189 33 H 3.671470 2.283539 5.082129 3.859196 5.151319 34 H 6.105564 5.217907 7.034098 5.522482 6.265335 35 H 4.941007 4.470425 6.822562 5.607620 6.210226 36 H 6.061604 5.621060 7.094042 5.806675 6.070962 37 H 6.688863 5.607681 5.583915 3.957488 4.456206 38 H 6.411726 5.730877 5.133225 3.859722 3.639809 39 H 5.887777 4.875256 3.946712 2.428965 2.778092 40 H 8.656343 9.369929 8.558040 8.575530 7.222756 41 H 9.090754 9.487711 8.421830 8.199494 6.866763 42 H 8.977263 9.515426 9.142170 8.823619 7.691846 31 32 33 34 35 31 H 0.000000 32 H 1.746795 0.000000 33 H 1.746627 1.757706 0.000000 34 H 2.829619 4.103811 3.252616 0.000000 35 H 3.500810 4.212699 2.971343 1.748402 0.000000 36 H 4.123611 4.921689 4.187808 1.745869 1.749772 37 H 3.014985 3.705695 4.242998 3.050886 4.209614 38 H 4.196351 4.333446 4.918184 3.862565 4.470239 39 H 3.325897 3.111613 4.223504 4.235922 4.888557 40 H 9.947010 9.553044 9.656005 8.761452 8.135881 41 H 9.452615 9.229226 9.474220 8.228593 7.955882 42 H 9.559950 9.478270 9.393172 7.944115 7.446445 36 37 38 39 40 36 H 0.000000 37 H 3.468751 0.000000 38 H 3.449335 1.750682 0.000000 39 H 4.425443 1.747612 1.747853 0.000000 40 H 7.163235 8.263179 6.590126 7.869821 0.000000 41 H 6.703190 7.335485 5.660260 7.078247 1.766045 42 H 6.260310 7.728105 6.191207 7.714169 1.761052 41 42 41 H 0.000000 42 H 1.774653 0.000000 Interatomic angles: C1-C2-N3=121.495 C2-N3-C4=119.1938 N3-C4-C5=121.5061 C2-C1-C6=121.4379 C1-C6-C7=122.2054 C6-C7-Si8=117.9217 C7-Si8-C9=116.7235 C7-Si8-C10=106.9104 C9-Si8-C10=103.9369 C7-Si8-C11=110.6493 C9-Si8-C11=105.5147 C10-Si8-C11=113.111 C6-C7-Si12=114.1171 Si8-C7-Si12=110.8019 C7-Si12-C13=113.2609 C7-Si12-C14=109.3481 C13-Si12-C14=104.147 C7-Si12-C15=110.8589 C13-Si12-C15=108.0313 C14-Si12-C15=111.0183 C2-N3-C16=121.1009 C4-N3-C16=119.7017 C2-C1-H17=117.7495 C6-C1-H17=120.8014 C1-C2-H18=121.5432 N3-C2-H18=116.9617 N3-C4-H19=116.761 C5-C4-H19=121.7328 C4-C5-H20=117.3873 C6-C7-H21=104.7254 Si8-C7-H21=102.8155 Si12-C7-H21=104.6478 Si8-C9-H22=105.9837 Si8-C9-H23=114.2446 H22-C9-H23=106.3915 Si8-C9-H24=114.0153 H22-C9-H24=106.1972 H23-C9-H24=109.3455 Si8-C10-H25=109.0388 Si8-C10-H26=110.3076 H25-C10-H26=106.859 Si8-C10-H27=115.273 H25-C10-H27=107.2786 H26-C10-H27=107.725 Si8-C11-H28=109.1498 Si8-C11-H29=114.2785 H28-C11-H29=107.1609 Si8-C11-H30=111.1737 H28-C11-H30=107.0459 H29-C11-H30=107.7167 Si12-C13-H31=107.0262 Si12-C13-H32=115.2778 H31-C13-H32=107.0263 Si12-C13-H33=112.0657 H31-C13-H33=106.7775 H32-C13-H33=108.2166 Si12-C14-H34=108.7684 Si12-C14-H35=110.2304 H34-C14-H35=106.8071 Si12-C14-H36=116.5599 H34-C14-H36=106.8403 H35-C14-H36=107.1767 Si12-C15-H37=108.8712 Si12-C15-H38=115.016 H37-C15-H38=107.2537 Si12-C15-H39=111.1969 H37-C15-H39=106.9321 H38-C15-H39=107.2078 N3-C16-H40=108.792 N3-C16-H41=109.034 H40-C16-H41=109.9112 N3-C16-H42=108.9666 H40-C16-H42=109.4902 H41-C16-H42=110.6132 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.721392 1.212267 -0.393870 2 6 0 -3.075596 1.197031 -0.215014 3 7 0 -3.740060 0.053658 0.007303 4 6 0 -3.058593 -1.104278 0.043238 5 6 0 -1.706773 -1.141159 -0.130620 6 6 0 -0.965395 0.032632 -0.354047 7 6 0 0.551647 0.026848 -0.572759 8 14 0 1.571041 1.590107 0.025428 9 6 0 0.709208 3.271910 -0.109751 10 6 0 3.055000 1.747676 -1.121571 11 6 0 2.052644 1.415171 1.837225 12 14 0 1.431787 -1.628521 -0.020599 13 6 0 3.309948 -1.534689 -0.101947 14 6 0 0.984625 -3.011411 -1.233675 15 6 0 0.945875 -2.091952 1.743197 16 6 0 -5.218918 0.050355 0.229966 17 1 0 -1.258485 2.148425 -0.584491 18 1 0 -3.654009 2.095134 -0.247664 19 1 0 -3.628371 -1.993302 0.212931 20 1 0 -1.235480 -2.093352 -0.098620 21 1 0 0.676560 0.057350 -1.663399 22 1 0 1.477484 4.019223 0.085325 23 1 0 -0.070688 3.434080 0.628703 24 1 0 0.317992 3.490504 -1.100989 25 1 0 3.678616 2.573697 -0.784021 26 1 0 2.727947 1.991015 -2.131556 27 1 0 3.686883 0.871971 -1.182080 28 1 0 2.572694 2.316082 2.156971 29 1 0 2.707579 0.576893 2.045370 30 1 0 1.172682 1.313117 2.469894 31 1 0 3.692770 -2.491274 0.252040 32 1 0 3.761659 -0.765361 0.512370 33 1 0 3.668708 -1.410650 -1.119958 34 1 0 1.572926 -3.894680 -0.990318 35 1 0 1.253963 -2.723557 -2.248747 36 1 0 -0.055130 -3.321896 -1.253775 37 1 0 1.274666 -3.110652 1.942981 38 1 0 -0.118401 -2.050382 1.952026 39 1 0 1.440724 -1.452013 2.467850 40 1 0 -5.607334 1.028057 -0.003629 41 1 0 -5.418737 -0.187224 1.263825 42 1 0 -5.670070 -0.681428 -0.421995 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5635123 0.3009919 0.2261709 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1419.0160542258 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65630513 A.U. after 10 cycles Convg = 0.8416D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013045 -0.003866774 0.000111992 2 6 -0.000007531 -0.000075513 -0.000005479 3 7 0.000140781 0.000243411 -0.000014577 4 6 -0.000029240 -0.000035046 0.000018217 5 6 -0.000001746 -0.000020316 -0.000009653 6 6 0.000418392 0.004317382 -0.000025503 7 6 -0.001167250 0.002054235 -0.000115026 8 14 0.000023226 0.000031853 -0.000075578 9 6 -0.000043372 -0.000002100 -0.000028118 10 6 0.000096618 -0.000015196 0.000020195 11 6 -0.000014228 -0.000035333 0.000004143 12 14 0.000701932 -0.002570490 0.000080831 13 6 0.000003437 -0.000021374 -0.000003095 14 6 -0.000009855 -0.000012008 0.000001233 15 6 -0.000029006 0.000011464 -0.000007799 16 6 -0.000094360 -0.000149484 0.000005881 17 1 0.000065823 0.000012226 0.000047004 18 1 -0.000006871 0.000022253 0.000016449 19 1 -0.000005749 0.000018281 -0.000011819 20 1 -0.000020365 0.000035708 0.000017346 21 1 0.000065112 -0.000010060 0.000010375 22 1 0.000005924 0.000013695 0.000008044 23 1 -0.000069042 -0.000009877 -0.000064171 24 1 0.000005495 -0.000016793 -0.000009502 25 1 -0.000000799 0.000026710 0.000022832 26 1 -0.000016659 -0.000014448 0.000015902 27 1 -0.000059490 0.000030366 -0.000021083 28 1 0.000004751 0.000010598 -0.000001046 29 1 0.000046841 -0.000018358 -0.000023113 30 1 0.000021240 -0.000009921 0.000030551 31 1 -0.000010322 0.000000263 0.000003501 32 1 -0.000006784 0.000040920 0.000016658 33 1 -0.000009071 -0.000017924 0.000003231 34 1 -0.000010199 -0.000001985 -0.000015647 35 1 -0.000004802 -0.000005287 0.000018744 36 1 0.000030484 0.000000992 -0.000033178 37 1 -0.000008375 0.000012300 -0.000003600 38 1 0.000007235 -0.000027851 0.000021466 39 1 -0.000033031 0.000020724 -0.000006605 40 1 -0.000038727 0.000052031 0.000014716 41 1 -0.000001105 -0.000043447 -0.000002941 42 1 0.000047643 0.000024171 -0.000011775 ------------------------------------------------------------------- Cartesian Forces: Max 0.004317382 RMS 0.000608656 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000016( 1) 3 N 2 0.000000( 2) 1 0.000113( 42) 4 C 3 -0.000057( 3) 2 -0.000095( 43) 1 0.000088( 82) 0 5 C 4 -0.000009( 4) 3 -0.000043( 44) 2 0.000028( 83) 0 6 C 1 0.000036( 5) 2 0.000115( 45) 3 0.000312( 84) 0 7 C 6 0.000151( 6) 1 0.000208( 46) 2 0.000146( 85) 0 8 Si 7 0.000054( 7) 6 0.000758( 47) 1 0.000192( 86) 0 9 C 8 0.000051( 8) 7 0.000432( 48) 6 -0.000345( 87) 0 10 C 8 -0.000049( 9) 7 0.000115( 49) 6 -0.000017( 88) 0 11 C 8 -0.000040( 10) 7 -0.000313( 50) 6 0.000121( 89) 0 12 Si 7 -0.000090( 11) 6 0.000239( 51) 1 0.008695( 90) 0 13 C 12 -0.000019( 12) 7 -0.000101( 52) 6 0.000084( 91) 0 14 C 12 0.000013( 13) 7 0.000083( 53) 6 0.000102( 92) 0 15 C 12 -0.000006( 14) 7 -0.000248( 54) 6 -0.000067( 93) 0 16 C 3 0.000004( 15) 2 -0.000188( 55) 1 0.000252( 94) 0 17 H 1 -0.000080( 16) 2 -0.000022( 56) 3 0.000019( 95) 0 18 H 2 0.000014( 17) 1 0.000021( 57) 6 -0.000038( 96) 0 19 H 4 -0.000012( 18) 3 0.000013( 58) 2 -0.000033( 97) 0 20 H 5 -0.000026( 19) 4 -0.000014( 59) 3 -0.000063( 98) 0 21 H 7 -0.000002( 20) 6 -0.000019( 60) 1 -0.000133( 99) 0 22 H 9 -0.000005( 21) 8 -0.000002( 61) 7 -0.000032( 100) 0 23 H 9 -0.000051( 22) 8 0.000125( 62) 7 0.000096( 101) 0 24 H 9 0.000011( 23) 8 -0.000030( 63) 7 -0.000014( 102) 0 25 H 10 0.000001( 24) 8 -0.000072( 64) 7 0.000009( 103) 0 26 H 10 0.000022( 25) 8 -0.000026( 65) 7 0.000020( 104) 0 27 H 10 -0.000038( 26) 8 0.000062( 66) 7 -0.000092( 105) 0 28 H 11 0.000002( 27) 8 0.000024( 67) 7 -0.000001( 106) 0 29 H 11 0.000048( 28) 8 -0.000055( 68) 7 -0.000016( 107) 0 30 H 11 0.000025( 29) 8 -0.000040( 69) 7 0.000041( 108) 0 31 H 13 -0.000010( 30) 12 0.000000( 70) 7 -0.000006( 109) 0 32 H 13 0.000027( 31) 12 -0.000055( 71) 7 0.000044( 110) 0 33 H 13 0.000016( 32) 12 -0.000024( 72) 7 0.000010( 111) 0 34 H 14 -0.000001( 33) 12 -0.000016( 73) 7 -0.000033( 112) 0 35 H 14 -0.000001( 34) 12 0.000009( 74) 7 -0.000038( 113) 0 36 H 14 -0.000024( 35) 12 0.000056( 75) 7 -0.000049( 114) 0 37 H 15 -0.000006( 36) 12 0.000018( 76) 7 0.000022( 115) 0 38 H 15 0.000019( 37) 12 -0.000048( 77) 7 0.000035( 116) 0 39 H 15 0.000035( 38) 12 -0.000019( 78) 7 0.000030( 117) 0 40 H 16 0.000033( 39) 3 0.000012( 79) 2 -0.000111( 118) 0 41 H 16 -0.000040( 40) 3 0.000020( 80) 2 -0.000027( 119) 0 42 H 16 0.000007( 41) 3 -0.000030( 81) 2 0.000101( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.008695200 RMS 0.000802616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 45 out of a maximum of 130 on scan point 7 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 36 35 38 37 39 40 41 42 43 44 45 Trust test= 6.63D-01 RLast= 1.21D-01 DXMaxT set to 7.07D-02 Eigenvalues --- 0.00013 0.00084 0.00149 0.00240 0.00412 Eigenvalues --- 0.00733 0.00938 0.02210 0.03580 0.03963 Eigenvalues --- 0.04208 0.07007 0.07565 0.07656 0.07771 Eigenvalues --- 0.07854 0.08000 0.08083 0.08113 0.08274 Eigenvalues --- 0.08441 0.08662 0.08726 0.09213 0.09537 Eigenvalues --- 0.09719 0.10691 0.12979 0.13306 0.15750 Eigenvalues --- 0.16806 0.17564 0.17818 0.18321 0.18496 Eigenvalues --- 0.18677 0.19306 0.19601 0.19872 0.20118 Eigenvalues --- 0.20485 0.20591 0.21249 0.21778 0.22213 Eigenvalues --- 0.23055 0.24296 0.26081 0.26842 0.28277 Eigenvalues --- 0.29930 0.30114 0.30201 0.30620 0.31109 Eigenvalues --- 0.31432 0.31470 0.31731 0.32281 0.32450 Eigenvalues --- 0.32588 0.32840 0.33136 0.33579 0.33736 Eigenvalues --- 0.33798 0.34109 0.34235 0.34445 0.35102 Eigenvalues --- 0.35134 0.35670 0.36250 0.36404 0.37614 Eigenvalues --- 0.37683 0.38328 0.38333 0.38355 0.38404 Eigenvalues --- 0.38439 0.38497 0.38519 0.38540 0.38576 Eigenvalues --- 0.38617 0.38755 0.38963 0.39179 0.39289 Eigenvalues --- 0.39434 0.39515 0.39797 0.39990 0.40462 Eigenvalues --- 0.40722 0.41035 0.41187 0.41253 0.41318 Eigenvalues --- 0.41619 0.43877 0.44688 0.45832 0.47267 Eigenvalues --- 0.48452 0.49103 0.49785 0.51846 0.56233 Eigenvalues --- 0.57958 0.60159 0.61840 0.75964 0.83888 Eigenvalues --- 0.94888 2.11746 3.46843 24.160081000.00000 RFO step: Lambda=-5.50247542D-06. Quartic linear search produced a step of 0.00424. Maximum step size ( 0.071) exceeded in Quadratic search. -- Step size scaled by 0.906 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.58146 0.00002 0.00000 0.00007 0.00007 2.58153 r2 2.53409 0.00000 0.00000 -0.00011 -0.00011 2.53398 r3 2.53991 -0.00006 0.00000 0.00001 0.00002 2.53993 r4 2.57655 -0.00001 0.00000 -0.00005 -0.00005 2.57650 r5 2.64876 0.00004 0.00000 -0.00005 -0.00006 2.64870 r6 2.89645 0.00015 0.00000 0.00023 0.00023 2.89668 r7 3.70346 0.00005 0.00000 0.00003 0.00003 3.70349 r8 3.58027 0.00005 0.00000 0.00003 0.00003 3.58030 r9 3.55679 -0.00005 0.00000 -0.00020 -0.00020 3.55659 r10 3.55809 -0.00004 0.00000 -0.00006 -0.00006 3.55803 r11 3.69333 -0.00009 0.00000 -0.00034 -0.00034 3.69298 r12 3.55696 -0.00002 0.00000 -0.00011 -0.00011 3.55685 r13 3.57747 0.00001 0.00000 -0.00006 -0.00006 3.57742 r14 3.56646 -0.00001 0.00000 0.00030 0.00030 3.56676 r15 2.82614 0.00000 0.00000 0.00001 0.00001 2.82616 r16 2.00615 -0.00008 0.00000 -0.00011 -0.00011 2.00604 r17 2.01964 0.00001 0.00000 -0.00002 -0.00002 2.01962 r18 2.02104 -0.00001 0.00000 0.00003 0.00003 2.02107 r19 2.00864 -0.00003 0.00000 -0.00003 -0.00003 2.00861 r20 2.07529 0.00000 0.00000 0.00002 0.00002 2.07531 r21 2.05866 0.00000 0.00000 -0.00002 -0.00002 2.05863 r22 2.05264 -0.00005 0.00000 -0.00005 -0.00005 2.05259 r23 2.05571 0.00001 0.00000 0.00003 0.00003 2.05574 r24 2.05724 0.00000 0.00000 0.00006 0.00006 2.05730 r25 2.05819 0.00002 0.00000 0.00004 0.00004 2.05823 r26 2.04387 -0.00004 0.00000 -0.00014 -0.00014 2.04374 r27 2.05653 0.00000 0.00000 -0.00003 -0.00003 2.05650 r28 2.04839 0.00005 0.00000 0.00012 0.00012 2.04851 r29 2.05713 0.00003 0.00000 0.00001 0.00001 2.05714 r30 2.05877 -0.00001 0.00000 -0.00001 -0.00001 2.05877 r31 2.04693 0.00003 0.00000 0.00007 0.00007 2.04700 r32 2.05315 0.00002 0.00000 -0.00002 -0.00002 2.05313 r33 2.05753 0.00000 0.00000 0.00002 0.00002 2.05755 r34 2.05778 0.00000 0.00000 0.00001 0.00001 2.05780 r35 2.05094 -0.00002 0.00000 -0.00007 -0.00007 2.05087 r36 2.05778 -0.00001 0.00000 -0.00004 -0.00004 2.05774 r37 2.05105 0.00002 0.00000 0.00005 0.00005 2.05110 r38 2.05235 0.00004 0.00000 0.00006 0.00006 2.05241 r39 2.03647 0.00003 0.00000 -0.00002 -0.00002 2.03645 r40 2.03989 -0.00004 0.00000 -0.00013 -0.00013 2.03976 r41 2.03889 0.00001 0.00000 0.00014 0.00014 2.03903 a1 2.12049 0.00011 0.00000 -0.00002 -0.00002 2.12047 a2 2.08032 -0.00009 0.00000 0.00000 0.00000 2.08033 a3 2.12068 -0.00004 0.00000 0.00001 0.00001 2.12069 a4 2.11949 0.00011 0.00000 0.00009 0.00009 2.11958 a5 2.13289 0.00021 0.00000 0.00005 0.00005 2.13294 a6 2.05812 0.00076 0.00000 0.00084 0.00084 2.05896 a7 2.03721 0.00043 0.00000 0.00054 0.00054 2.03775 a8 1.86594 0.00012 0.00000 0.00108 0.00108 1.86701 a9 1.93119 -0.00031 0.00000 -0.00120 -0.00120 1.93000 a10 1.99172 0.00024 0.00000 0.00026 0.00026 1.99198 a11 1.97677 -0.00010 0.00000 0.00004 0.00004 1.97681 a12 1.90848 0.00008 0.00000 0.00001 0.00001 1.90849 a13 1.93485 -0.00025 0.00000 -0.00067 -0.00067 1.93418 a14 2.11361 -0.00019 0.00001 0.00040 0.00040 2.11401 a15 2.05512 -0.00002 0.00000 -0.00001 -0.00001 2.05510 a16 2.12133 0.00002 0.00000 -0.00001 -0.00001 2.12132 a17 2.03786 0.00001 0.00000 -0.00006 -0.00006 2.03780 a18 2.04879 -0.00001 0.00000 -0.00012 -0.00012 2.04867 a19 1.82780 -0.00002 0.00000 0.00006 0.00006 1.82786 a20 1.84976 0.00000 0.00000 0.00004 0.00004 1.84980 a21 1.99395 0.00013 0.00000 0.00021 0.00021 1.99416 a22 1.98994 -0.00003 0.00000 -0.00026 -0.00025 1.98969 a23 1.90309 -0.00007 0.00000 -0.00129 -0.00128 1.90180 a24 1.92523 -0.00003 0.00000 0.00053 0.00053 1.92576 a25 2.01189 0.00006 0.00000 0.00067 0.00067 2.01256 a26 1.90502 0.00002 0.00000 0.00054 0.00054 1.90556 a27 1.99454 -0.00006 0.00000 -0.00081 -0.00081 1.99372 a28 1.94035 -0.00004 0.00000 0.00025 0.00025 1.94060 a29 1.86796 0.00000 0.00000 -0.00006 -0.00006 1.86790 a30 2.01198 -0.00005 0.00000 -0.00059 -0.00059 2.01139 a31 1.95592 -0.00002 0.00000 0.00038 0.00038 1.95630 a32 1.89837 -0.00002 0.00000 0.00007 0.00007 1.89844 a33 1.92388 0.00001 0.00000 -0.00052 -0.00052 1.92336 a34 2.03435 0.00006 0.00000 0.00054 0.00054 2.03490 a35 1.90016 0.00002 0.00000 0.00092 0.00092 1.90109 a36 2.00741 -0.00005 0.00000 -0.00029 -0.00029 2.00711 a37 1.94075 -0.00002 0.00000 -0.00076 -0.00076 1.93999 a38 1.89878 0.00001 0.00000 -0.00001 -0.00001 1.89877 a39 1.90300 0.00002 0.00000 -0.00017 -0.00017 1.90283 a40 1.90183 -0.00003 0.00000 0.00016 0.00016 1.90198 d1 -0.01019 0.00009 0.00000 -0.00012 -0.00012 -0.01031 d2 0.00916 0.00003 0.00000 -0.00021 -0.00021 0.00895 d3 0.00089 0.00031 0.00000 0.00072 0.00072 0.00161 d4 3.12562 0.00015 0.00000 0.00123 0.00123 3.12685 d6 5.68907 -0.00035 0.00000 -0.00112 -0.00112 5.68795 d7 3.66834 -0.00002 0.00000 -0.00123 -0.00123 3.66710 d8 1.51159 0.00012 0.00000 -0.00073 -0.00073 1.51086 d10 3.26431 0.00008 0.00000 0.00072 0.00072 3.26503 d11 1.24581 0.00010 0.00000 0.00087 0.00087 1.24668 d12 5.38706 -0.00007 0.00000 0.00023 0.00023 5.38729 d13 3.11935 0.00025 0.00002 0.00398 0.00400 3.12335 d14 3.12146 0.00002 0.00000 0.00022 0.00022 3.12169 d15 3.14452 -0.00004 0.00000 0.00020 0.00020 3.14471 d16 3.15251 -0.00003 0.00000 -0.00039 -0.00039 3.15212 d17 3.15128 -0.00006 0.00000 -0.00071 -0.00071 3.15056 d18 4.86662 -0.00013 0.00000 -0.00062 -0.00062 4.86600 d19 3.32115 -0.00003 -0.00001 -0.00061 -0.00061 3.32054 d20 1.28253 0.00010 0.00000 -0.00058 -0.00058 1.28195 d21 5.35343 -0.00001 0.00000 -0.00067 -0.00067 5.35276 d22 3.19854 0.00001 0.00001 -0.00690 -0.00689 3.19165 d23 1.15556 0.00002 0.00001 -0.00630 -0.00629 1.14927 d24 5.30498 -0.00009 0.00001 -0.00768 -0.00767 5.29731 d25 3.19085 0.00000 0.00000 0.00430 0.00430 3.19515 d26 1.09728 -0.00002 0.00000 0.00444 0.00444 1.10172 d27 5.24786 0.00004 0.00000 0.00503 0.00503 5.25289 d28 3.11290 -0.00001 0.00000 0.00167 0.00167 3.11457 d29 1.03772 0.00004 0.00000 0.00222 0.00222 1.03993 d30 5.15033 0.00001 0.00000 0.00205 0.00204 5.15237 d31 3.02203 -0.00003 -0.00002 0.00543 0.00541 3.02744 d32 0.98368 -0.00004 -0.00002 0.00578 0.00576 0.98945 d33 5.13027 -0.00005 -0.00002 0.00610 0.00608 5.13635 d34 2.93265 0.00002 -0.00011 -0.00709 -0.00721 2.92544 d35 0.83200 0.00004 -0.00012 -0.00784 -0.00796 0.82404 d36 4.98446 0.00003 -0.00011 -0.00701 -0.00712 4.97734 d37 0.18153 -0.00011 -0.00027 -0.03960 -0.03987 0.14166 d38 4.37270 -0.00003 -0.00027 -0.03838 -0.03864 4.33406 d39 2.26397 0.00010 -0.00027 -0.03850 -0.03877 2.22519 d5 6.84767 0.00019 0.00000 0.00072 0.00072 6.84839 d9 2.87979 0.00870 0.00000 0.00000 0.00000 2.87979 Item Value Threshold Converged? Maximum Force 0.000758 0.002500 YES RMS Force 0.000119 0.001667 YES Maximum Displacement 0.039873 0.010000 NO RMS Displacement 0.006525 0.006667 YES Predicted change in Energy=-2.738464D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.366088( 1) 3 3 N 2 1.340924( 2) 1 121.494( 42) 4 4 C 3 1.344072( 3) 2 119.194( 43) 1 -0.591( 82) 0 5 5 C 4 1.363425( 4) 3 121.507( 44) 2 0.513( 83) 0 6 6 C 1 1.401633( 5) 2 121.443( 45) 3 0.092( 84) 0 7 7 C 6 1.532858( 6) 1 122.208( 46) 2 179.155( 85) 0 8 8 Si 7 1.959803( 7) 6 117.970( 47) 1 392.384( 86) 0 9 9 C 8 1.894613( 8) 7 116.754( 48) 6 325.896( 87) 0 10 10 C 8 1.882066( 9) 7 106.972( 49) 6 210.109( 88) 0 11 11 C 8 1.882828( 10) 7 110.581( 50) 6 86.566( 89) 0 12 12 Si 7 1.954242( 11) 6 114.132( 51) 1 165.000( 90) 0 13 13 C 12 1.882202( 12) 7 113.263( 52) 6 187.072( 91) 0 14 14 C 12 1.893088( 13) 7 109.349( 53) 6 71.429( 92) 0 15 15 C 12 1.887449( 14) 7 110.820( 54) 6 308.669( 93) 0 16 16 C 3 1.495537( 15) 2 121.124( 55) 1 178.955( 94) 0 17 17 H 1 1.061552( 16) 2 117.749( 56) 3 178.860( 95) 0 18 18 H 2 1.068735( 17) 1 121.543( 57) 6 180.179( 96) 0 19 19 H 4 1.069505( 18) 3 116.757( 58) 2 180.603( 97) 0 20 20 H 5 1.062908( 19) 4 117.380( 59) 3 180.514( 98) 0 21 21 H 7 1.098206( 20) 6 104.729( 60) 1 278.801( 99) 0 22 22 H 9 1.089381( 21) 8 105.986( 61) 7 190.253(100) 0 23 23 H 9 1.086183( 22) 8 114.257( 62) 7 73.450(101) 0 24 24 H 9 1.087853( 23) 8 114.001( 63) 7 306.691(102) 0 25 25 H 10 1.088679( 24) 8 108.965( 64) 7 182.868(103) 0 26 26 H 10 1.089169( 25) 8 110.338( 65) 7 65.848(104) 0 27 27 H 10 1.081499( 26) 8 115.311( 66) 7 303.513(105) 0 28 28 H 11 1.088253( 27) 8 109.181( 67) 7 183.069(106) 0 29 29 H 11 1.084026( 28) 8 114.232( 68) 7 63.124(107) 0 30 30 H 11 1.088590( 29) 8 111.188( 69) 7 300.968(108) 0 31 31 H 13 1.089452( 30) 12 107.023( 70) 7 178.451(109) 0 32 32 H 13 1.083225( 31) 12 115.244( 71) 7 59.584(110) 0 33 33 H 13 1.086469( 32) 12 112.088( 72) 7 295.209(111) 0 34 34 H 14 1.088810( 33) 12 108.773( 73) 7 173.459(112) 0 35 35 H 14 1.088940( 34) 12 110.201( 74) 7 56.691(113) 0 36 36 H 14 1.085272( 35) 12 116.591( 75) 7 294.291(114) 0 37 37 H 15 1.088908( 36) 12 108.924( 76) 7 167.615(115) 0 38 38 H 15 1.085395( 37) 12 114.999( 77) 7 47.214(116) 0 39 39 H 15 1.086089( 38) 12 111.153( 78) 7 285.180(117) 0 40 40 H 16 1.077645( 39) 3 108.791( 79) 2 8.116(118) 0 41 41 H 16 1.079393( 40) 3 109.024( 80) 2 248.323(119) 0 42 42 H 16 1.079007( 41) 3 108.976( 81) 2 127.494(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.366088 3 7 0 1.143397 0.000000 2.066602 4 6 0 2.315353 -0.012097 1.408648 5 6 0 2.367615 -0.013951 0.046226 6 6 0 1.195812 -0.001924 -0.731166 7 6 0 1.216322 -0.021077 -2.263766 8 14 0 -0.238562 0.885259 -3.213869 9 6 0 -1.948292 0.839365 -2.398839 10 6 0 -0.487899 -0.030656 -4.839016 11 6 0 0.160101 2.710372 -3.448537 12 14 0 2.946702 0.441251 -3.045494 13 6 0 2.893038 0.617032 -4.918701 14 6 0 4.167491 -0.974862 -2.748711 15 6 0 3.597261 2.060024 -2.325208 16 6 0 1.133848 0.023360 3.561926 17 1 0 -0.939284 -0.018699 -0.494255 18 1 0 -0.910831 -0.001376 1.925177 19 1 0 3.202655 -0.021677 2.005676 20 1 0 3.329328 -0.032258 -0.406043 21 1 0 1.063949 -1.075092 -2.531893 22 1 0 -2.646024 1.220414 -3.143636 23 1 0 -2.045794 1.483594 -1.529785 24 1 0 -2.291145 -0.161567 -2.145832 25 1 0 -1.257101 0.478157 -5.417512 26 1 0 -0.849558 -1.040960 -4.652526 27 1 0 0.389402 -0.105279 -5.467039 28 1 0 -0.683905 3.201867 -3.928517 29 1 0 1.032511 2.899731 -4.063482 30 1 0 0.315796 3.205300 -2.491545 31 1 0 3.894287 0.900519 -5.241254 32 1 0 2.213521 1.373300 -5.292457 33 1 0 2.659257 -0.323009 -5.410719 34 1 0 5.090047 -0.760526 -3.285794 35 1 0 3.773096 -1.903429 -3.158594 36 1 0 4.442266 -1.171247 -1.717330 37 1 0 4.642610 2.176973 -2.606790 38 1 0 3.544667 2.134746 -1.243665 39 1 0 3.062622 2.913132 -2.732587 40 1 0 0.120340 -0.105703 3.904654 41 1 0 1.517537 0.973417 3.901432 42 1 0 1.744930 -0.786460 3.929387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366088 0.000000 3 N 2.361822 1.340924 0.000000 4 C 2.710220 2.315775 1.344072 0.000000 5 C 2.368108 2.710689 2.362377 1.363425 0.000000 6 C 1.401633 2.414217 2.798259 2.415010 1.406273 7 C 2.569926 3.828280 4.331034 3.833350 2.581006 8 Si 3.342088 4.670825 5.529636 5.356808 4.269539 9 C 3.202312 4.321464 5.495748 5.779326 5.033244 10 C 4.863647 6.224332 7.095748 6.847764 5.658607 11 C 4.389095 5.527419 6.223323 5.970694 4.950598 12 Si 4.260609 5.323515 5.438762 4.521449 3.178251 13 C 5.739688 6.946148 7.227478 6.384737 5.032367 14 C 5.086624 5.937163 5.769119 4.651985 3.460429 15 C 4.752954 5.550644 5.436280 4.458548 3.381878 16 C 3.738111 2.471409 1.495537 2.456383 3.726087 17 H 1.061552 2.084102 3.300894 3.770112 3.350780 18 H 2.129770 1.068735 2.059091 3.267289 3.778733 19 H 3.778916 3.265967 2.060273 1.069505 2.129975 20 H 3.354152 3.771726 3.300501 2.078859 1.062908 21 H 2.949287 4.181156 4.723165 4.268937 3.077704 22 H 4.286409 5.369215 6.557111 6.845263 6.069222 23 H 2.954076 3.843488 5.030506 5.467273 4.919820 24 H 3.143254 4.196312 5.437535 5.820351 5.150821 25 H 5.581969 6.915647 7.874198 7.720054 6.575194 26 H 4.842659 6.166771 7.085348 6.914698 5.786469 27 H 5.481901 6.845024 7.572011 7.140941 5.858137 28 H 5.113993 6.225153 7.037929 6.914510 5.954146 29 H 5.097686 6.241374 6.782231 6.329978 5.211693 30 H 4.072035 5.025436 5.633434 5.437037 4.584084 31 H 6.591446 7.722265 7.860222 6.895441 5.578928 32 H 5.898790 7.149954 7.562200 6.843573 5.518129 33 H 6.037538 7.287050 7.636262 6.835108 5.473465 34 H 6.106015 6.937361 6.693473 5.504258 4.367077 35 H 5.275984 6.191287 6.151506 5.153819 3.976980 36 H 4.904566 5.532902 5.154851 3.954633 2.958654 37 H 5.752250 6.486663 6.230914 5.131461 4.124832 38 H 4.320707 4.892097 4.613145 3.626970 2.768785 39 H 5.033193 5.887710 5.933126 5.124959 4.095443 40 H 3.907938 2.543614 2.106242 3.325190 4.466109 41 H 4.297863 3.111017 2.110479 2.796734 4.069415 42 H 4.370741 3.199031 2.109580 2.697989 4.007922 6 7 8 9 10 6 C 0.000000 7 C 1.532858 0.000000 8 Si 3.001390 1.959803 0.000000 9 C 3.657088 3.282283 1.894613 0.000000 10 C 4.439611 3.088102 1.882066 2.973911 0.000000 11 C 3.976601 3.159129 1.882828 3.007965 3.141111 12 Si 2.935666 1.954242 3.220466 4.953547 3.903320 13 C 4.560607 3.204254 3.575656 5.462381 3.443339 14 C 3.721286 3.139152 4.805177 6.388789 5.189755 15 C 3.543946 3.162851 4.108933 5.678784 5.232467 16 C 4.293614 5.826446 6.966906 6.759895 8.556215 17 H 2.148266 2.788873 2.950331 2.319873 4.368162 18 H 3.390295 4.698129 5.258124 4.525515 6.777466 19 H 3.393834 4.708891 6.317291 6.831793 7.776251 20 H 2.158359 2.813549 4.632015 5.708260 5.849998 21 H 2.100404 1.098206 2.450429 3.571616 2.970168 22 H 4.698279 4.151287 2.431694 1.089381 3.016122 23 H 3.654116 3.666628 2.541699 1.086183 3.958662 24 H 3.766383 3.512260 2.539615 1.087853 3.243775 25 H 5.311225 4.038957 2.461544 3.117788 1.088679 26 H 4.543149 3.318764 2.480599 3.133998 1.089169 27 H 4.805152 3.309357 2.540134 3.971274 1.081499 28 H 4.901089 4.095074 2.464899 3.085451 3.364021 29 H 4.421606 3.435678 2.528946 3.987647 3.391205 30 H 3.762931 3.357431 2.492320 3.276025 4.077740 31 H 5.332642 4.109291 4.603364 6.497599 4.498049 32 H 4.871586 3.480181 3.251372 5.096940 3.078047 33 H 4.913551 3.475131 3.831894 5.626014 3.211994 34 H 4.718757 4.073950 5.577441 7.272176 5.835982 35 H 4.018771 3.298645 4.886024 6.390182 4.948452 36 H 3.588774 3.468169 5.327194 6.733962 5.945789 37 H 4.488426 4.085160 5.085558 6.728478 6.014863 38 H 3.216385 3.333072 4.444743 5.760645 5.820404 39 H 3.998527 3.498315 3.904065 5.433338 5.070418 40 H 4.760067 6.265600 7.196123 6.701225 8.765122 41 H 4.745077 6.252153 7.329336 7.191895 9.023600 42 H 4.757917 6.262618 7.599670 7.505307 9.079739 11 12 13 14 15 11 C 0.000000 12 Si 3.616144 0.000000 13 C 3.743314 1.882202 0.000000 14 C 5.489069 1.893088 2.977787 0.000000 15 C 3.674083 1.887449 3.050306 3.116897 0.000000 16 C 7.570655 6.864334 8.681488 7.072735 6.698862 17 H 4.169443 4.671324 5.887833 5.663565 5.315423 18 H 6.113696 6.307460 7.854331 6.970097 6.529780 19 H 6.816866 5.078792 6.960662 4.944053 4.821384 20 H 5.179072 2.708748 4.579958 2.660660 2.851776 21 H 3.998364 2.471405 3.450465 3.112720 4.036005 22 H 3.191752 5.647594 5.847746 7.169323 6.352431 23 H 3.170578 5.320608 6.052086 6.792252 5.727917 24 H 3.994206 5.348629 5.930495 6.537499 6.296107 25 H 3.296682 4.826987 4.182314 6.217714 5.969044 26 H 4.067124 4.380764 4.102049 5.366531 5.899721 27 H 3.472006 3.564038 2.662818 4.734917 4.984978 28 H 1.088253 4.645648 4.522870 6.509459 4.711984 29 H 1.084026 3.277888 3.066541 5.154531 3.210085 30 H 1.088590 3.855968 4.385475 5.689942 3.479560 31 H 4.520349 2.435202 1.089452 3.131209 3.152143 32 H 3.066649 2.540691 1.083225 3.975236 3.345279 33 H 4.392874 2.502201 1.086469 3.128254 4.009873 34 H 6.031416 2.468995 3.064458 1.088810 3.332662 35 H 5.867279 2.488623 3.197688 1.088940 4.053938 36 H 6.033322 2.569218 3.980808 1.085272 3.394799 37 H 4.591942 2.466027 3.292317 3.190602 1.088908 38 H 4.080207 2.544026 4.029139 3.510375 1.085395 39 H 2.996385 2.494302 3.174890 4.041967 1.086089 40 H 7.874089 7.522768 9.276950 7.835951 7.455906 41 H 7.673440 7.112347 8.933854 7.419059 6.654096 42 H 8.317047 7.183348 9.031977 7.106425 7.117131 16 17 18 19 20 16 C 0.000000 17 H 4.555464 0.000000 18 H 2.619212 2.419662 0.000000 19 H 2.589190 4.837905 4.114323 0.000000 20 H 4.535197 4.269546 4.838852 2.415067 0.000000 21 H 6.192424 3.046453 4.991803 5.125747 3.276993 22 H 7.790054 3.386382 5.495138 7.890833 6.690922 23 H 6.178020 2.133909 3.928109 6.504732 5.696713 24 H 6.659076 2.139076 4.301633 6.887411 5.885007 25 H 9.303429 4.958461 7.366474 8.674272 6.812539 26 H 8.517271 4.283023 6.659630 7.860727 6.042614 27 H 9.060517 5.147960 7.506415 7.985165 5.853391 28 H 8.337499 4.715021 6.676676 7.791742 6.242871 29 H 8.150499 5.014438 6.932318 7.076639 5.220037 30 H 6.887559 3.994817 5.594178 6.242783 4.890039 31 H 9.267439 6.836840 8.675270 7.338038 4.956664 32 H 9.021537 5.907672 7.984081 7.495805 5.205541 33 H 9.107975 6.100305 8.164824 7.442379 5.057699 34 H 7.947154 6.685494 7.983800 5.666375 3.453038 35 H 7.472853 5.732141 7.169498 5.525946 3.357789 36 H 6.343757 5.637851 6.579673 4.088877 2.062862 37 H 7.416368 6.359349 7.491637 5.308707 3.383592 38 H 5.776133 5.030384 5.869927 3.914761 2.333214 39 H 7.189705 5.442520 6.780668 5.575290 3.762880 40 H 1.077645 4.525569 2.234396 3.621304 5.374487 41 H 1.079393 5.132478 3.279142 2.724651 4.779990 42 H 1.079007 5.230972 3.418520 2.531900 4.677081 21 22 23 24 25 21 H 0.000000 22 H 4.405392 0.000000 23 H 4.149891 1.741854 0.000000 24 H 3.498604 1.741098 1.773771 0.000000 25 H 4.015801 2.765965 4.092354 3.490327 0.000000 26 H 2.856529 3.258505 4.189972 3.022420 1.749004 27 H 3.163959 4.045921 4.894555 4.268363 1.747519 28 H 4.826793 2.896913 3.249788 4.132054 3.156621 29 H 4.259809 4.147028 4.230960 4.908729 3.597186 30 H 4.345471 3.624552 3.076745 4.272172 4.297976 31 H 4.387994 6.875900 7.028481 6.997803 5.171679 32 H 3.864822 5.315636 5.684332 5.705180 3.586383 33 H 3.376133 5.972255 6.361051 5.932287 3.997471 34 H 4.108136 7.986934 7.683740 7.492680 6.809174 35 H 2.901443 7.138888 6.927078 6.390210 6.006459 36 H 3.476461 7.615658 7.012722 6.822162 6.992472 37 H 4.836150 7.370711 6.809952 7.331999 6.752238 38 H 4.256354 6.539919 5.635522 6.335902 6.574364 39 H 4.465524 5.968492 5.439322 6.201684 5.638966 40 H 6.577176 7.686986 6.062271 6.513583 9.441452 41 H 6.766815 8.187138 6.515805 7.236273 9.735842 42 H 6.503474 8.563625 7.023196 7.320429 9.898281 26 27 28 29 30 26 H 0.000000 27 H 1.753269 0.000000 28 H 4.307344 3.802138 0.000000 29 H 4.406609 3.378409 1.748024 0.000000 30 H 4.904958 4.451844 1.750515 1.754434 0.000000 31 H 5.159458 3.653331 5.289549 3.684258 5.067397 32 H 3.952292 2.354588 3.687692 2.288047 3.847427 33 H 3.660886 2.280969 5.079213 3.853233 5.144157 34 H 6.101270 5.223336 7.032224 5.519590 6.257162 35 H 4.934026 4.473438 6.820681 5.603568 6.204594 36 H 6.052747 5.623372 7.091622 5.805490 6.064761 37 H 6.686107 5.610657 5.582932 3.959437 4.448826 38 H 6.404268 5.728027 5.121328 3.853244 3.623382 39 H 5.884400 4.871770 3.943360 2.427511 2.772818 40 H 8.662606 9.375555 8.540808 8.564805 7.205020 41 H 9.101156 9.497606 8.433293 8.208884 6.877182 42 H 8.969134 9.518103 9.140714 8.830713 7.694475 31 32 33 34 35 31 H 0.000000 32 H 1.746745 0.000000 33 H 1.746723 1.757877 0.000000 34 H 2.830678 4.105399 3.258139 0.000000 35 H 3.494895 4.209821 2.968237 1.748361 0.000000 36 H 4.124384 4.921743 4.188049 1.745964 1.749606 37 H 3.021543 3.709335 4.248013 3.047974 4.208351 38 H 4.198365 4.329487 4.918216 3.865370 4.475041 39 H 3.322001 3.105638 4.219918 4.232287 4.887281 40 H 9.944989 9.547550 9.657614 8.765234 8.152540 41 H 9.446849 9.228861 9.471029 8.211309 7.950330 42 H 9.569028 9.482960 9.396188 7.952943 7.456577 36 37 38 39 40 36 H 0.000000 37 H 3.470137 0.000000 38 H 3.458270 1.750820 0.000000 39 H 4.429031 1.747603 1.747896 0.000000 40 H 7.170853 8.249875 6.576536 7.862784 0.000000 41 H 6.687608 7.319260 5.650660 7.082372 1.765409 42 H 6.269696 7.739514 6.207493 7.733382 1.761629 41 42 41 H 0.000000 42 H 1.774727 0.000000 Interatomic angles: C1-C2-N3=121.4941 C2-N3-C4=119.194 N3-C4-C5=121.5067 C2-C1-C6=121.4432 C1-C6-C7=122.2082 C6-C7-Si8=117.9696 C7-Si8-C9=116.7544 C7-Si8-C10=106.9721 C9-Si8-C10=103.8935 C7-Si8-C11=110.5806 C9-Si8-C11=105.5555 C10-Si8-C11=113.0893 C6-C7-Si12=114.132 Si8-C7-Si12=110.7315 C7-Si12-C13=113.263 C7-Si12-C14=109.3486 C13-Si12-C14=104.1387 C7-Si12-C15=110.8204 C13-Si12-C15=108.0306 C14-Si12-C15=111.0673 C2-N3-C16=121.124 C4-N3-C16=119.6804 C2-C1-H17=117.7488 C6-C1-H17=120.7963 C1-C2-H18=121.5426 N3-C2-H18=116.9633 N3-C4-H19=116.7573 C5-C4-H19=121.7359 C4-C5-H20=117.3803 C6-C7-H21=104.7288 Si8-C7-H21=102.8554 Si12-C7-H21=104.6105 Si8-C9-H22=105.9859 Si8-C9-H23=114.2569 H22-C9-H23=106.3834 Si8-C9-H24=114.0007 H22-C9-H24=106.1997 H23-C9-H24=109.3506 Si8-C10-H25=108.9652 Si8-C10-H26=110.338 H25-C10-H26=106.852 Si8-C10-H27=115.3114 H25-C10-H27=107.267 H26-C10-H27=107.745 Si8-C11-H28=109.1808 Si8-C11-H29=114.232 H28-C11-H29=107.1615 Si8-C11-H30=111.188 H28-C11-H30=107.0571 H29-C11-H30=107.7087 Si12-C13-H31=107.0228 Si12-C13-H32=115.2443 H31-C13-H32=107.0195 Si12-C13-H33=112.0877 H31-C13-H33=106.7872 H32-C13-H33=108.2301 Si12-C14-H34=108.7726 Si12-C14-H35=110.2006 H34-C14-H35=106.8023 Si12-C14-H36=116.5911 H34-C14-H36=106.8506 H35-C14-H36=107.1641 Si12-C15-H37=108.9242 Si12-C15-H38=114.9992 H37-C15-H38=107.2654 Si12-C15-H39=111.1532 H37-C15-H39=106.9306 H38-C15-H39=107.2072 N3-C16-H40=108.7914 N3-C16-H41=109.0242 H40-C16-H41=109.8581 N3-C16-H42=108.9757 H40-C16-H42=109.5384 H41-C16-H42=110.6197 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.722080 1.212642 -0.395267 2 6 0 -3.076193 1.197805 -0.215398 3 7 0 -3.740577 0.054855 0.008958 4 6 0 -3.059217 -1.103125 0.045839 5 6 0 -1.707607 -1.140442 -0.129333 6 6 0 -0.966207 0.032969 -0.355253 7 6 0 0.551017 0.026989 -0.573533 8 14 0 1.571989 1.588883 0.025576 9 6 0 0.713316 3.272301 -0.109859 10 6 0 3.057754 1.746043 -1.118966 11 6 0 2.051379 1.410927 1.837634 12 14 0 1.431142 -1.628159 -0.021332 13 6 0 3.309284 -1.533787 -0.101110 14 6 0 0.985616 -3.010662 -1.235406 15 6 0 0.943839 -2.090954 1.742419 16 6 0 -5.220020 0.050853 0.227738 17 1 0 -1.259214 2.148471 -0.587290 18 1 0 -3.654450 2.095984 -0.248388 19 1 0 -3.628980 -1.991791 0.217546 20 1 0 -1.236449 -2.092627 -0.095778 21 1 0 0.676318 0.056834 -1.664159 22 1 0 1.482624 4.018168 0.086608 23 1 0 -0.067261 3.435692 0.627567 24 1 0 0.323929 3.491889 -1.101617 25 1 0 3.676887 2.576146 -0.783072 26 1 0 2.732594 1.983920 -2.130882 27 1 0 3.693620 0.872939 -1.173750 28 1 0 2.568656 2.312194 2.160805 29 1 0 2.708335 0.573685 2.043906 30 1 0 1.170945 1.304334 2.468904 31 1 0 3.691978 -2.491030 0.251220 32 1 0 3.759865 -0.765764 0.515731 33 1 0 3.669136 -1.407227 -1.118412 34 1 0 1.569942 -3.895595 -0.988497 35 1 0 1.261327 -2.724158 -2.249155 36 1 0 -0.054946 -3.317875 -1.261204 37 1 0 1.265514 -3.112081 1.941276 38 1 0 -0.119927 -2.041661 1.952312 39 1 0 1.444089 -1.454997 2.466918 40 1 0 -5.603038 1.038270 0.028684 41 1 0 -5.423468 -0.221721 1.252142 42 1 0 -5.673090 -0.655468 -0.450565 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5638835 0.3008859 0.2261670 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1419.0682564708 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65630701 A.U. after 10 cycles Convg = 0.4399D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000044520 -0.003992042 0.000040642 2 6 -0.000000895 -0.000017250 -0.000000446 3 7 0.000028161 0.000123702 -0.000007726 4 6 0.000000937 -0.000039824 -0.000006448 5 6 -0.000004021 -0.000053474 -0.000016854 6 6 0.000393984 0.004627232 -0.000052848 7 6 -0.001133241 0.001866017 -0.000142326 8 14 -0.000036609 0.000069664 0.000021867 9 6 0.000027156 -0.000030657 0.000053524 10 6 0.000036153 -0.000027538 -0.000004713 11 6 0.000016569 0.000002593 -0.000016404 12 14 0.000769045 -0.002540546 0.000135419 13 6 0.000012817 0.000035240 -0.000014867 14 6 -0.000012340 -0.000003152 -0.000002921 15 6 -0.000027393 -0.000003320 -0.000016298 16 6 -0.000046997 -0.000076356 0.000007357 17 1 -0.000061962 0.000057872 -0.000048180 18 1 -0.000004365 0.000005761 -0.000000526 19 1 -0.000001051 0.000009403 -0.000006459 20 1 0.000018896 -0.000009514 -0.000022011 21 1 0.000004597 -0.000002835 0.000012603 22 1 0.000011081 0.000007251 0.000000529 23 1 -0.000047855 -0.000028408 -0.000010531 24 1 0.000015498 -0.000006817 0.000024118 25 1 0.000002094 0.000005664 0.000007674 26 1 0.000001547 -0.000001855 0.000009618 27 1 -0.000043290 0.000002305 -0.000005168 28 1 0.000001569 0.000000625 0.000002213 29 1 -0.000018147 0.000012797 0.000011795 30 1 -0.000010777 -0.000010176 0.000024597 31 1 0.000002227 -0.000012802 0.000000526 32 1 0.000036665 -0.000019676 -0.000008168 33 1 0.000008437 -0.000001869 0.000011373 34 1 -0.000009184 -0.000004750 -0.000011812 35 1 -0.000011711 -0.000002572 0.000016790 36 1 0.000011275 0.000029013 0.000021881 37 1 -0.000004634 -0.000006555 -0.000011529 38 1 0.000020252 0.000004774 -0.000017350 39 1 -0.000005567 0.000007742 0.000018091 40 1 -0.000012844 0.000029758 0.000004449 41 1 0.000005637 -0.000019960 0.000009963 42 1 0.000023765 0.000014536 -0.000011446 ------------------------------------------------------------------- Cartesian Forces: Max 0.004627232 RMS 0.000626357 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000050( 1) 3 N 2 -0.000015( 2) 1 -0.000159( 42) 4 C 3 0.000039( 3) 2 -0.000096( 43) 1 -0.000363( 82) 0 5 C 4 0.000039( 4) 3 0.000012( 44) 2 -0.000136( 83) 0 6 C 1 -0.000027( 5) 2 -0.000144( 45) 3 -0.000395( 84) 0 7 C 6 -0.000107( 6) 1 -0.000142( 46) 2 -0.000240( 85) 0 8 Si 7 -0.000026( 7) 6 -0.000706( 47) 1 -0.000432( 86) 0 9 C 8 0.000025( 8) 7 -0.000281( 48) 6 -0.000123( 87) 0 10 C 8 0.000004( 9) 7 0.000004( 49) 6 0.000103( 88) 0 11 C 8 0.000001( 10) 7 -0.000005( 50) 6 -0.000158( 89) 0 12 Si 7 0.000055( 11) 6 -0.000488( 51) 1 0.008928( 90) 0 13 C 12 0.000009( 12) 7 0.000242( 52) 6 -0.000087( 91) 0 14 C 12 -0.000024( 13) 7 -0.000070( 53) 6 -0.000153( 92) 0 15 C 12 -0.000014( 14) 7 0.000051( 54) 6 -0.000055( 93) 0 16 C 3 0.000010( 15) 2 -0.000057( 55) 1 0.000126( 94) 0 17 H 1 0.000076( 16) 2 0.000029( 56) 3 0.000105( 95) 0 18 H 2 0.000003( 17) 1 -0.000006( 57) 6 -0.000010( 96) 0 19 H 4 -0.000005( 18) 3 0.000010( 58) 2 -0.000017( 97) 0 20 H 5 0.000027( 19) 4 0.000024( 59) 3 0.000016( 98) 0 21 H 7 -0.000001( 20) 6 -0.000026( 60) 1 -0.000010( 99) 0 22 H 9 -0.000005( 21) 8 -0.000018( 61) 7 -0.000017( 100) 0 23 H 9 -0.000021( 22) 8 0.000108( 62) 7 -0.000001( 101) 0 24 H 9 0.000007( 23) 8 -0.000014( 63) 7 0.000052( 102) 0 25 H 10 -0.000003( 24) 8 -0.000019( 64) 7 0.000003( 103) 0 26 H 10 0.000003( 25) 8 -0.000019( 65) 7 -0.000005( 104) 0 27 H 10 -0.000032( 26) 8 0.000052( 66) 7 -0.000028( 105) 0 28 H 11 -0.000002( 27) 8 0.000003( 67) 7 0.000003( 106) 0 29 H 11 -0.000019( 28) 8 0.000034( 68) 7 0.000002( 107) 0 30 H 11 0.000015( 29) 8 -0.000046( 69) 7 -0.000018( 108) 0 31 H 13 -0.000001( 30) 12 -0.000003( 70) 7 0.000025( 109) 0 32 H 13 -0.000034( 31) 12 0.000045( 71) 7 0.000024( 110) 0 33 H 13 -0.000005( 32) 12 -0.000022( 72) 7 -0.000015( 111) 0 34 H 14 -0.000003( 33) 12 -0.000007( 73) 7 -0.000029( 112) 0 35 H 14 0.000000( 34) 12 -0.000007( 74) 7 -0.000039( 113) 0 36 H 14 0.000018( 35) 12 -0.000044( 75) 7 -0.000047( 114) 0 37 H 15 -0.000002( 36) 12 -0.000024( 76) 7 0.000015( 115) 0 38 H 15 -0.000018( 37) 12 0.000027( 77) 7 0.000029( 116) 0 39 H 15 0.000002( 38) 12 0.000024( 78) 7 0.000032( 117) 0 40 H 16 0.000010( 39) 3 0.000004( 79) 2 -0.000060( 118) 0 41 H 16 -0.000012( 40) 3 0.000029( 80) 2 -0.000025( 119) 0 42 H 16 -0.000001( 41) 3 -0.000024( 81) 2 0.000054( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.008927559 RMS 0.000823644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 46 out of a maximum of 130 on scan point 7 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 36 35 38 37 39 40 41 42 43 44 45 46 Trust test= 6.89D-01 RLast= 7.15D-02 DXMaxT set to 7.07D-02 Eigenvalues --- -0.00034 0.00101 0.00153 0.00243 0.00414 Eigenvalues --- 0.00733 0.00940 0.02210 0.03580 0.03964 Eigenvalues --- 0.04208 0.07008 0.07565 0.07656 0.07771 Eigenvalues --- 0.07854 0.07999 0.08083 0.08113 0.08274 Eigenvalues --- 0.08442 0.08663 0.08726 0.09213 0.09537 Eigenvalues --- 0.09719 0.10687 0.12980 0.13305 0.15750 Eigenvalues --- 0.16807 0.17564 0.17818 0.18320 0.18496 Eigenvalues --- 0.18677 0.19306 0.19601 0.19872 0.20118 Eigenvalues --- 0.20485 0.20591 0.21249 0.21778 0.22213 Eigenvalues --- 0.23055 0.24296 0.26082 0.26843 0.28277 Eigenvalues --- 0.29930 0.30114 0.30201 0.30620 0.31109 Eigenvalues --- 0.31432 0.31470 0.31731 0.32281 0.32450 Eigenvalues --- 0.32588 0.32840 0.33136 0.33579 0.33736 Eigenvalues --- 0.33800 0.34109 0.34235 0.34445 0.35102 Eigenvalues --- 0.35134 0.35672 0.36250 0.36404 0.37614 Eigenvalues --- 0.37683 0.38328 0.38333 0.38355 0.38404 Eigenvalues --- 0.38439 0.38497 0.38519 0.38540 0.38576 Eigenvalues --- 0.38617 0.38755 0.38963 0.39179 0.39289 Eigenvalues --- 0.39435 0.39515 0.39797 0.39990 0.40463 Eigenvalues --- 0.40722 0.41035 0.41188 0.41253 0.41318 Eigenvalues --- 0.41618 0.43877 0.44688 0.45832 0.47267 Eigenvalues --- 0.48451 0.49103 0.49787 0.51846 0.56233 Eigenvalues --- 0.57958 0.60159 0.61840 0.75964 0.83889 Eigenvalues --- 0.94924 2.11748 3.46843 24.160081000.00000 RFO step: Lambda=-3.48481134D-04. Quartic linear search produced a step of -0.19504. Maximum step size ( 0.071) exceeded in Quadratic search. -- Step size scaled by 0.009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.58153 -0.00005 -0.00001 0.00016 0.00014 2.58168 r2 2.53398 -0.00002 0.00002 -0.00021 -0.00019 2.53379 r3 2.53993 0.00004 0.00000 0.00025 0.00025 2.54017 r4 2.57650 0.00004 0.00001 -0.00016 -0.00015 2.57635 r5 2.64870 -0.00003 0.00001 -0.00020 -0.00019 2.64851 r6 2.89668 -0.00011 -0.00004 -0.00014 -0.00018 2.89650 r7 3.70349 -0.00003 -0.00001 -0.00015 -0.00015 3.70334 r8 3.58030 0.00003 -0.00001 0.00000 -0.00001 3.58029 r9 3.55659 0.00000 0.00004 0.00013 0.00017 3.55676 r10 3.55803 0.00000 0.00001 -0.00003 -0.00001 3.55801 r11 3.69298 0.00006 0.00007 0.00006 0.00012 3.69311 r12 3.55685 0.00001 0.00002 0.00000 0.00002 3.55687 r13 3.57742 -0.00002 0.00001 0.00011 0.00013 3.57754 r14 3.56676 -0.00001 -0.00006 0.00009 0.00003 3.56679 r15 2.82616 0.00001 0.00000 0.00001 0.00000 2.82616 r16 2.00604 0.00008 0.00002 0.00010 0.00012 2.00616 r17 2.01962 0.00000 0.00000 -0.00004 -0.00004 2.01958 r18 2.02107 0.00000 -0.00001 0.00005 0.00004 2.02112 r19 2.00861 0.00003 0.00001 0.00007 0.00008 2.00868 r20 2.07531 0.00000 0.00000 -0.00008 -0.00009 2.07522 r21 2.05863 0.00000 0.00000 0.00000 0.00001 2.05864 r22 2.05259 -0.00002 0.00001 0.00001 0.00002 2.05261 r23 2.05574 0.00001 -0.00001 -0.00001 -0.00002 2.05573 r24 2.05730 0.00000 -0.00001 -0.00005 -0.00006 2.05724 r25 2.05823 0.00000 -0.00001 -0.00002 -0.00003 2.05821 r26 2.04374 -0.00003 0.00003 0.00008 0.00011 2.04385 r27 2.05650 0.00000 0.00001 0.00001 0.00002 2.05652 r28 2.04851 -0.00002 -0.00002 -0.00007 -0.00009 2.04842 r29 2.05714 0.00002 0.00000 0.00000 0.00000 2.05714 r30 2.05877 0.00000 0.00000 0.00001 0.00001 2.05878 r31 2.04700 -0.00003 -0.00001 -0.00003 -0.00005 2.04695 r32 2.05313 -0.00001 0.00000 0.00002 0.00002 2.05315 r33 2.05755 0.00000 0.00000 -0.00003 -0.00003 2.05752 r34 2.05780 0.00000 0.00000 -0.00002 -0.00002 2.05778 r35 2.05087 0.00002 0.00001 0.00010 0.00011 2.05098 r36 2.05774 0.00000 0.00001 0.00000 0.00001 2.05775 r37 2.05110 -0.00002 -0.00001 -0.00001 -0.00002 2.05108 r38 2.05241 0.00000 -0.00001 0.00000 -0.00001 2.05240 r39 2.03645 0.00001 0.00000 -0.00006 -0.00006 2.03640 r40 2.03976 -0.00001 0.00002 -0.00006 -0.00004 2.03972 r41 2.03903 0.00000 -0.00003 0.00012 0.00009 2.03912 a1 2.12047 -0.00016 0.00000 -0.00001 -0.00001 2.12047 a2 2.08033 -0.00010 0.00000 0.00003 0.00003 2.08036 a3 2.12069 0.00001 0.00000 0.00000 -0.00001 2.12069 a4 2.11958 -0.00014 -0.00002 -0.00004 -0.00006 2.11952 a5 2.13294 -0.00014 -0.00001 -0.00006 -0.00007 2.13287 a6 2.05896 -0.00071 -0.00016 -0.00099 -0.00115 2.05781 a7 2.03775 -0.00028 -0.00011 -0.00057 -0.00067 2.03708 a8 1.86701 0.00000 -0.00021 -0.00063 -0.00084 1.86618 a9 1.93000 -0.00001 0.00023 0.00036 0.00059 1.93059 a10 1.99198 -0.00049 -0.00005 -0.00057 -0.00062 1.99136 a11 1.97681 0.00024 -0.00001 0.00019 0.00019 1.97700 a12 1.90849 -0.00007 0.00000 -0.00061 -0.00061 1.90788 a13 1.93418 0.00005 0.00013 0.00017 0.00030 1.93448 a14 2.11401 -0.00006 -0.00008 0.00080 0.00073 2.11474 a15 2.05510 0.00003 0.00000 -0.00002 -0.00002 2.05509 a16 2.12132 -0.00001 0.00000 -0.00013 -0.00013 2.12119 a17 2.03780 0.00001 0.00001 -0.00015 -0.00014 2.03766 a18 2.04867 0.00002 0.00002 0.00012 0.00015 2.04882 a19 1.82786 -0.00003 -0.00001 0.00028 0.00026 1.82813 a20 1.84980 -0.00002 -0.00001 0.00001 0.00000 1.84981 a21 1.99416 0.00011 -0.00004 -0.00008 -0.00012 1.99404 a22 1.98969 -0.00001 0.00005 0.00011 0.00016 1.98984 a23 1.90180 -0.00002 0.00025 0.00064 0.00089 1.90269 a24 1.92576 -0.00002 -0.00010 -0.00011 -0.00021 1.92555 a25 2.01256 0.00005 -0.00013 -0.00046 -0.00059 2.01197 a26 1.90556 0.00000 -0.00011 -0.00010 -0.00021 1.90536 a27 1.99372 0.00003 0.00016 0.00032 0.00048 1.99420 a28 1.94060 -0.00005 -0.00005 -0.00021 -0.00026 1.94034 a29 1.86790 0.00000 0.00001 0.00002 0.00003 1.86793 a30 2.01139 0.00004 0.00011 0.00014 0.00025 2.01164 a31 1.95630 -0.00002 -0.00007 -0.00010 -0.00018 1.95612 a32 1.89844 -0.00001 -0.00001 -0.00001 -0.00002 1.89842 a33 1.92336 -0.00001 0.00010 0.00063 0.00073 1.92409 a34 2.03490 -0.00004 -0.00011 -0.00066 -0.00077 2.03413 a35 1.90109 -0.00002 -0.00018 0.00026 0.00008 1.90117 a36 2.00711 0.00003 0.00006 -0.00008 -0.00002 2.00710 a37 1.93999 0.00002 0.00015 -0.00020 -0.00005 1.93994 a38 1.89877 0.00000 0.00000 -0.00006 -0.00005 1.89871 a39 1.90283 0.00003 0.00003 -0.00010 -0.00006 1.90277 a40 1.90198 -0.00002 -0.00003 0.00014 0.00011 1.90210 d1 -0.01031 -0.00036 0.00002 -0.00002 0.00000 -0.01031 d2 0.00895 -0.00014 0.00004 0.00024 0.00028 0.00923 d3 0.00161 -0.00039 -0.00014 -0.00029 -0.00043 0.00118 d4 3.12685 -0.00024 -0.00024 -0.00013 -0.00037 3.12648 d6 5.68795 -0.00012 0.00022 -0.00051 -0.00030 5.68765 d7 3.66710 0.00010 0.00024 -0.00043 -0.00019 3.66691 d8 1.51086 -0.00016 0.00014 -0.00063 -0.00048 1.51037 d10 3.26503 -0.00009 -0.00014 -0.00095 -0.00109 3.26394 d11 1.24668 -0.00015 -0.00017 -0.00104 -0.00121 1.24547 d12 5.38729 -0.00006 -0.00005 -0.00043 -0.00047 5.38681 d13 3.12335 0.00013 -0.00078 0.00288 0.00210 3.12544 d14 3.12169 0.00010 -0.00004 0.00032 0.00028 3.12197 d15 3.14471 -0.00001 -0.00004 -0.00015 -0.00019 3.14452 d16 3.15212 -0.00002 0.00008 0.00010 0.00018 3.15229 d17 3.15056 0.00002 0.00014 -0.00017 -0.00004 3.15053 d18 4.86600 -0.00001 0.00012 0.00033 0.00045 4.86645 d19 3.32054 -0.00002 0.00012 0.00086 0.00098 3.32152 d20 1.28195 0.00000 0.00011 0.00085 0.00096 1.28291 d21 5.35276 0.00005 0.00013 0.00094 0.00107 5.35383 d22 3.19165 0.00000 0.00134 -0.00113 0.00022 3.19187 d23 1.14927 0.00000 0.00123 -0.00156 -0.00033 1.14894 d24 5.29731 -0.00003 0.00150 -0.00088 0.00062 5.29793 d25 3.19515 0.00000 -0.00084 -0.00264 -0.00348 3.19167 d26 1.10172 0.00000 -0.00087 -0.00277 -0.00364 1.09808 d27 5.25289 -0.00002 -0.00098 -0.00294 -0.00392 5.24896 d28 3.11457 0.00003 -0.00033 0.00032 0.00000 3.11456 d29 1.03993 0.00002 -0.00043 0.00014 -0.00029 1.03964 d30 5.15237 -0.00002 -0.00040 0.00023 -0.00017 5.15220 d31 3.02744 -0.00003 -0.00105 -0.00968 -0.01074 3.01670 d32 0.98945 -0.00004 -0.00112 -0.01013 -0.01126 0.97819 d33 5.13635 -0.00005 -0.00119 -0.01041 -0.01160 5.12475 d34 2.92544 0.00002 0.00141 -0.01112 -0.00972 2.91572 d35 0.82404 0.00003 0.00155 -0.01154 -0.00999 0.81405 d36 4.97734 0.00003 0.00139 -0.01112 -0.00973 4.96761 d37 0.14166 -0.00006 0.00778 -0.03847 -0.03069 0.11096 d38 4.33406 -0.00002 0.00754 -0.03744 -0.02991 4.30415 d39 2.22519 0.00005 0.00756 -0.03778 -0.03022 2.19498 d5 6.84839 -0.00043 -0.00014 -0.00005 -0.00019 6.84820 d9 2.87979 0.00893 0.00000 0.00000 0.00000 2.87979 Item Value Threshold Converged? Maximum Force 0.000706 0.002500 YES RMS Force 0.000120 0.001667 YES Maximum Displacement 0.030692 0.010000 NO RMS Displacement 0.005381 0.006667 YES Predicted change in Energy=-4.440004D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.366164( 1) 3 3 N 2 1.340822( 2) 1 121.494( 42) 4 4 C 3 1.344202( 3) 2 119.196( 43) 1 -0.591( 82) 0 5 5 C 4 1.363343( 4) 3 121.506( 44) 2 0.529( 83) 0 6 6 C 1 1.401530( 5) 2 121.440( 45) 3 0.067( 84) 0 7 7 C 6 1.532762( 6) 1 122.204( 46) 2 179.134( 85) 0 8 8 Si 7 1.959721( 7) 6 117.904( 47) 1 392.373( 86) 0 9 9 C 8 1.894608( 8) 7 116.716( 48) 6 325.879( 87) 0 10 10 C 8 1.882154( 9) 7 106.924( 49) 6 210.098( 88) 0 11 11 C 8 1.882820( 10) 7 110.615( 50) 6 86.538( 89) 0 12 12 Si 7 1.954308( 11) 6 114.096( 51) 1 165.000( 90) 0 13 13 C 12 1.882213( 12) 7 113.274( 52) 6 187.010( 91) 0 14 14 C 12 1.893154( 13) 7 109.314( 53) 6 71.360( 92) 0 15 15 C 12 1.887463( 14) 7 110.837( 54) 6 308.642( 93) 0 16 16 C 3 1.495540( 15) 2 121.166( 55) 1 179.075( 94) 0 17 17 H 1 1.061616( 16) 2 117.748( 56) 3 178.875( 95) 0 18 18 H 2 1.068715( 17) 1 121.535( 57) 6 180.168( 96) 0 19 19 H 4 1.069528( 18) 3 116.749( 58) 2 180.613( 97) 0 20 20 H 5 1.062950( 19) 4 117.389( 59) 3 180.512( 98) 0 21 21 H 7 1.098159( 20) 6 104.744( 60) 1 278.827( 99) 0 22 22 H 9 1.089384( 21) 8 105.986( 61) 7 190.309(100) 0 23 23 H 9 1.086195( 22) 8 114.250( 62) 7 73.506(101) 0 24 24 H 9 1.087844( 23) 8 114.010( 63) 7 306.752(102) 0 25 25 H 10 1.088646( 24) 8 109.016( 64) 7 182.881(103) 0 26 26 H 10 1.089155( 25) 8 110.326( 65) 7 65.829(104) 0 27 27 H 10 1.081557( 26) 8 115.277( 66) 7 303.549(105) 0 28 28 H 11 1.088262( 27) 8 109.169( 67) 7 182.869(106) 0 29 29 H 11 1.083979( 28) 8 114.259( 68) 7 62.915(107) 0 30 30 H 11 1.088590( 29) 8 111.173( 69) 7 300.743(108) 0 31 31 H 13 1.089459( 30) 12 107.025( 70) 7 178.451(109) 0 32 32 H 13 1.083200( 31) 12 115.259( 71) 7 59.567(110) 0 33 33 H 13 1.086482( 32) 12 112.078( 72) 7 295.200(111) 0 34 34 H 14 1.088792( 33) 12 108.771( 73) 7 172.844(112) 0 35 35 H 14 1.088929( 34) 12 110.242( 74) 7 56.046(113) 0 36 36 H 14 1.085330( 35) 12 116.547( 75) 7 293.627(114) 0 37 37 H 15 1.088914( 36) 12 108.929( 76) 7 167.059(115) 0 38 38 H 15 1.085382( 37) 12 114.998( 77) 7 46.642(116) 0 39 39 H 15 1.086083( 38) 12 111.150( 78) 7 284.623(117) 0 40 40 H 16 1.077614( 39) 3 108.788( 79) 2 6.358(118) 0 41 41 H 16 1.079373( 40) 3 109.021( 80) 2 246.610(119) 0 42 42 H 16 1.079058( 41) 3 108.982( 81) 2 125.763(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.366164 3 7 0 1.143314 0.000000 2.066619 4 6 0 2.315400 -0.012096 1.408633 5 6 0 2.367691 -0.013623 0.046293 6 6 0 1.195769 -0.001406 -0.731041 7 6 0 1.216272 -0.021030 -2.263541 8 14 0 -0.240225 0.884360 -3.211905 9 6 0 -1.948732 0.835743 -2.394482 10 6 0 -0.489042 -0.032118 -4.836917 11 6 0 0.155371 2.710178 -3.446216 12 14 0 2.946877 0.442295 -3.044346 13 6 0 2.894952 0.616004 -4.917807 14 6 0 4.168208 -0.972732 -2.744208 15 6 0 3.596059 2.061985 -2.324845 16 6 0 1.134834 0.020664 3.561992 17 1 0 -0.939354 -0.018439 -0.494269 18 1 0 -0.910886 -0.001597 1.925126 19 1 0 3.202620 -0.021842 2.005824 20 1 0 3.329383 -0.031915 -0.406119 21 1 0 1.064099 -1.075040 -2.531608 22 1 0 -2.648157 1.215423 -3.138395 23 1 0 -2.045995 1.480041 -1.525437 24 1 0 -2.289629 -0.165632 -2.140627 25 1 0 -1.258840 0.475099 -5.415960 26 1 0 -0.849010 -1.042918 -4.649924 27 1 0 0.388644 -0.105895 -5.464603 28 1 0 -0.688536 3.199626 -3.928478 29 1 0 1.028911 2.901570 -4.058840 30 1 0 0.307211 3.205600 -2.488860 31 1 0 3.896229 0.900202 -5.239674 32 1 0 2.214902 1.370876 -5.293335 33 1 0 2.662819 -0.324948 -5.408894 34 1 0 5.087238 -0.763890 -3.289401 35 1 0 3.770420 -1.904701 -3.142912 36 1 0 4.450045 -1.159704 -1.712921 37 1 0 4.644235 2.174646 -2.597550 38 1 0 3.533847 2.141354 -1.244158 39 1 0 3.067698 2.915033 -2.740441 40 1 0 0.118046 -0.079025 3.904710 41 1 0 1.545829 0.958599 3.903177 42 1 0 1.722170 -0.807341 3.927793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366164 0.000000 3 N 2.361796 1.340822 0.000000 4 C 2.710253 2.315821 1.344202 0.000000 5 C 2.368182 2.710757 2.362414 1.363343 0.000000 6 C 1.401530 2.414153 2.798152 2.414931 1.406342 7 C 2.569704 3.828122 4.330826 3.833148 2.580921 8 Si 3.340080 4.668888 5.528027 5.355765 4.268894 9 C 3.198370 4.317231 5.491871 5.776274 5.030936 10 C 4.861682 6.222411 7.093971 6.846326 5.657473 11 C 4.386982 5.525234 6.221933 5.970432 4.950866 12 Si 4.260018 5.322810 5.437870 4.520426 3.177321 13 C 5.739777 6.946115 7.227026 6.383904 5.031573 14 C 5.084372 5.934250 5.765435 4.647774 3.456682 15 C 4.752718 5.550403 5.436239 4.458784 3.382209 16 C 3.738457 2.471828 1.495540 2.455966 3.725755 17 H 1.061616 2.084211 3.300908 3.770212 3.350937 18 H 2.129747 1.068715 2.059068 3.267384 3.778785 19 H 3.778965 3.265948 2.060318 1.069528 2.130008 20 H 3.354212 3.771843 3.300659 2.078912 1.062950 21 H 2.949078 4.180987 4.722889 4.268618 3.077586 22 H 4.282465 5.364796 6.553219 6.842453 6.067250 23 H 2.950182 3.839007 5.026439 5.464157 4.917519 24 H 3.138808 4.191350 5.432628 5.816108 5.147461 25 H 5.580593 6.914304 7.873059 7.719302 6.574708 26 H 4.840484 6.164561 7.083006 6.912466 5.784554 27 H 5.479429 6.842634 7.569679 7.138806 5.856203 28 H 5.113182 6.224542 7.038073 6.915457 5.955191 29 H 5.094306 6.237663 6.778897 6.327540 5.209876 30 H 4.069972 5.023093 5.632702 5.438459 4.586499 31 H 6.591293 7.721921 7.859442 6.894294 5.577899 32 H 5.899532 7.150805 7.562838 6.843908 5.518316 33 H 6.037577 7.286811 7.635299 6.833538 5.472028 34 H 6.106037 6.938142 6.695149 5.506342 4.368718 35 H 5.265155 6.178651 6.137491 5.139611 3.964197 36 H 4.907332 5.534309 5.154057 3.951938 2.957116 37 H 5.748502 6.481438 6.224147 5.123945 4.118384 38 H 4.315252 4.887458 4.610996 3.627569 2.769316 39 H 5.041648 5.896813 5.942096 5.133113 4.102795 40 H 3.907294 2.542518 2.106182 3.326147 4.466829 41 H 4.306192 3.121687 2.110420 2.785182 4.061554 42 H 4.364083 3.190550 2.109701 2.707490 4.014065 6 7 8 9 10 6 C 0.000000 7 C 1.532762 0.000000 8 Si 3.000224 1.959721 0.000000 9 C 3.654551 3.281532 1.894608 0.000000 10 C 4.438214 3.087148 1.882154 2.974788 0.000000 11 C 3.975839 3.159704 1.882820 3.007807 3.141577 12 Si 2.935069 1.954308 3.221974 4.954201 3.904345 13 C 4.560420 3.204514 3.579309 5.465961 3.446451 14 C 3.719100 3.138583 4.806434 6.388258 5.191739 15 C 3.543894 3.163242 4.109836 5.679193 5.232955 16 C 4.293522 5.826251 6.965805 6.756650 8.554614 17 H 2.148279 2.788737 2.947774 2.315012 4.365954 18 H 3.390165 4.697883 5.255833 4.520760 6.775256 19 H 3.393862 4.708827 6.316571 6.828951 7.775061 20 H 2.158428 2.813427 4.631856 5.706568 5.849131 21 H 2.100493 1.098159 2.450166 3.570301 2.968902 22 H 4.695933 4.150662 2.431696 1.089384 3.017136 23 H 3.651682 3.666114 2.541616 1.086195 3.959371 24 H 3.763230 3.511034 2.539720 1.087844 3.244983 25 H 5.310426 4.038573 2.462302 3.120151 1.088646 26 H 4.541311 3.317298 2.480507 3.134608 1.089155 27 H 4.803017 3.307411 2.539828 3.971857 1.081557 28 H 4.901103 4.095478 2.464735 3.086937 3.362919 29 H 4.419203 3.435083 2.529258 3.987993 3.393539 30 H 3.763555 3.359807 2.492115 3.273287 4.078015 31 H 5.332274 4.109526 4.606772 6.500988 4.501337 32 H 4.871992 3.480562 3.255257 5.101525 3.080263 33 H 4.913168 3.475358 3.836255 5.630301 3.216697 34 H 4.719123 4.072912 5.577149 7.270804 5.833112 35 H 4.008552 3.293203 4.885580 6.385835 4.951690 36 H 3.591108 3.472326 5.331395 6.737260 5.951922 37 H 4.484526 4.084543 5.089226 6.730610 6.019560 38 H 3.212680 3.329595 4.437981 5.752090 5.815112 39 H 4.005924 3.503667 3.910022 5.441297 5.072604 40 H 4.760011 6.265524 7.190458 6.692399 8.762808 41 H 4.745538 6.252734 7.336204 7.203302 9.028369 42 H 4.757243 6.261536 7.595270 7.493090 9.072516 11 12 13 14 15 11 C 0.000000 12 Si 3.619019 0.000000 13 C 3.749194 1.882213 0.000000 14 C 5.491767 1.893154 2.978220 0.000000 15 C 3.676406 1.887463 3.050552 3.116524 0.000000 16 C 7.570193 6.863307 8.680982 7.067980 6.699214 17 H 4.166266 4.670970 5.888303 5.662163 5.314992 18 H 6.110805 6.306744 7.854398 6.967278 6.529408 19 H 6.817214 5.077898 6.959754 4.939570 4.822015 20 H 5.180311 2.707661 4.578631 2.656204 2.852550 21 H 3.998772 2.471853 3.450449 3.113062 4.036644 22 H 3.191993 5.648980 5.852493 7.169814 6.353642 23 H 3.169959 5.320974 6.055385 6.791009 5.728044 24 H 3.994105 5.348577 5.933260 6.536006 6.295835 25 H 3.297797 4.828424 4.185929 6.219913 5.970196 26 H 4.067361 4.380924 4.103783 5.367416 5.899580 27 H 3.472545 3.564086 2.664903 4.736777 4.984505 28 H 1.088262 4.647665 4.527170 6.511454 4.714194 29 H 1.083979 3.279607 3.073068 5.156904 3.209656 30 H 1.088590 3.861639 4.393427 5.694818 3.485869 31 H 4.526204 2.435244 1.089459 3.131965 3.152153 32 H 3.073637 2.540866 1.083200 3.975669 3.346215 33 H 4.399022 2.502087 1.086482 3.128318 4.009956 34 H 6.034655 2.469024 3.059727 1.088792 3.337596 35 H 5.870067 2.489243 3.204785 1.088929 4.053916 36 H 6.035274 2.568775 3.980294 1.085330 3.388661 37 H 4.599666 2.466109 3.297416 3.186549 1.088914 38 H 4.072680 2.544015 4.028719 3.514270 1.085382 39 H 3.003620 2.494272 3.171167 4.040526 1.086083 40 H 7.862390 7.520868 9.275295 7.836494 7.449018 41 H 7.682121 7.106165 8.930132 7.402339 6.648997 42 H 8.318883 7.188339 9.035816 7.108167 7.130215 16 17 18 19 20 16 C 0.000000 17 H 4.555989 0.000000 18 H 2.620075 2.419620 0.000000 19 H 2.588282 4.838018 4.114346 0.000000 20 H 4.534834 4.269668 4.838956 2.415293 0.000000 21 H 6.191731 3.046471 4.991525 5.125504 3.276785 22 H 7.786761 3.381394 5.489853 7.888308 6.689706 23 H 6.174900 2.129179 3.923023 6.501801 5.695048 24 H 6.654435 2.134339 4.296299 6.883206 5.882150 25 H 9.302677 4.956682 7.364771 8.673779 6.812294 26 H 8.514834 4.281026 6.657285 7.858580 6.040776 27 H 9.058268 5.145430 7.503848 7.983283 5.851639 28 H 8.338922 4.713029 6.675473 7.793259 6.244481 29 H 8.147878 5.010657 6.928133 7.074708 5.219183 30 H 6.887785 3.990832 5.590450 6.245155 4.894164 31 H 9.266510 6.837078 8.675018 7.336791 4.955140 32 H 9.022551 5.908516 7.985011 7.496197 5.205263 33 H 9.106645 6.101077 8.164788 7.440518 5.055485 34 H 7.948498 6.684929 7.984352 5.669377 3.455309 35 H 7.457150 5.723223 7.156916 5.511537 3.345427 36 H 6.341025 5.642094 6.581502 4.084100 2.058039 37 H 7.409149 6.356877 7.486654 5.300365 3.376406 38 H 5.775090 5.023601 5.864490 3.918100 2.338207 39 H 7.199584 5.450415 6.789947 5.583053 3.768560 40 H 1.077614 4.524686 2.232365 3.622656 5.375701 41 H 1.079373 5.144732 3.296985 2.702992 4.767831 42 H 1.079058 5.221178 3.404832 2.550040 4.686919 21 22 23 24 25 21 H 0.000000 22 H 4.404005 0.000000 23 H 4.148916 1.741911 0.000000 24 H 3.496767 1.741090 1.773713 0.000000 25 H 4.014780 2.768679 4.094592 3.492974 0.000000 26 H 2.854519 3.259103 4.190526 3.023505 1.749042 27 H 3.161952 4.047133 4.894863 4.269137 1.747605 28 H 4.826567 2.898519 3.251810 4.133385 3.156089 29 H 4.259942 4.148632 4.230120 4.909173 3.600464 30 H 4.347250 3.621726 3.072997 4.269666 4.298379 31 H 4.388184 6.880678 7.031486 7.000352 5.175570 32 H 3.864451 5.321398 5.688955 5.708872 3.589476 33 H 3.375991 5.977824 6.364916 5.935798 4.002441 34 H 4.105693 7.986039 7.683086 7.489711 6.806618 35 H 2.895894 7.136759 6.921228 6.383818 6.010296 36 H 3.484543 7.619559 7.014409 6.826003 6.998317 37 H 4.835512 7.375067 6.811100 7.332404 6.758564 38 H 4.254688 6.531666 5.625929 6.327615 6.568880 39 H 4.469755 5.976458 5.448421 6.208964 5.641863 40 H 6.581281 7.676770 6.049815 6.507726 9.438102 41 H 6.765664 8.199952 6.530157 7.245840 9.744036 42 H 6.498352 8.551160 7.012054 7.302878 9.891248 26 27 28 29 30 26 H 0.000000 27 H 1.753140 0.000000 28 H 4.306439 3.800851 0.000000 29 H 4.408509 3.380970 1.747987 0.000000 30 H 4.904788 4.452828 1.750442 1.754458 0.000000 31 H 5.161474 3.655951 5.294021 3.690712 5.075716 32 H 3.953218 2.354868 3.692846 2.296427 3.856239 33 H 3.663941 2.285380 5.083881 3.860405 5.151724 34 H 6.096550 5.219315 7.034021 5.522468 6.264693 35 H 4.934865 4.479103 6.823017 5.608479 6.207800 36 H 6.059670 5.628552 7.093481 5.805294 6.068034 37 H 6.688849 5.615240 5.591100 3.966655 4.459200 38 H 6.399083 5.723162 5.114101 3.843835 3.618436 39 H 5.886604 4.870770 3.949902 2.427964 2.787116 40 H 8.662912 9.373258 8.529887 8.551711 7.190430 41 H 9.104771 9.498817 8.446858 8.211946 6.887766 42 H 8.957884 9.512487 9.142662 8.833059 7.699301 31 32 33 34 35 31 H 0.000000 32 H 1.746790 0.000000 33 H 1.746690 1.757784 0.000000 34 H 2.826883 4.101620 3.250035 0.000000 35 H 3.504243 4.215846 2.976083 1.748405 0.000000 36 H 4.121639 4.921286 4.189416 1.745845 1.749795 37 H 3.027299 3.716848 4.251780 3.051213 4.207380 38 H 4.199516 4.327711 4.917964 3.877691 4.475690 39 H 3.315445 3.103055 4.216877 4.232537 4.887294 40 H 9.942501 9.544792 9.658136 8.770243 8.145055 41 H 9.440313 9.230030 9.466247 8.200105 7.924309 42 H 9.575212 9.487708 9.396342 7.963257 7.442741 36 37 38 39 40 36 H 0.000000 37 H 3.455166 0.000000 38 H 3.457766 1.750926 0.000000 39 H 4.423818 1.747587 1.747781 0.000000 40 H 7.175784 8.236796 6.565716 7.862753 0.000000 41 H 6.668001 7.303310 5.643242 7.090937 1.765002 42 H 6.275597 7.746664 6.223025 7.754473 1.761871 41 42 41 H 0.000000 42 H 1.774893 0.000000 Interatomic angles: C1-C2-N3=121.4938 C2-N3-C4=119.1959 N3-C4-C5=121.5063 C2-C1-C6=121.4398 C1-C6-C7=122.2042 C6-C7-Si8=117.9038 C7-Si8-C9=116.716 C7-Si8-C10=106.924 C9-Si8-C10=103.9334 C7-Si8-C11=110.6146 C9-Si8-C11=105.548 C10-Si8-C11=113.1114 C6-C7-Si12=114.0963 Si8-C7-Si12=110.8099 C7-Si12-C13=113.2737 C7-Si12-C14=109.3137 C13-Si12-C14=104.157 C7-Si12-C15=110.8374 C13-Si12-C15=108.0423 C14-Si12-C15=111.0438 C2-N3-C16=121.1656 C4-N3-C16=119.6377 C2-C1-H17=117.7479 C6-C1-H17=120.8014 C1-C2-H18=121.5352 N3-C2-H18=116.9709 N3-C4-H19=116.7492 C5-C4-H19=121.7444 C4-C5-H20=117.3888 C6-C7-H21=104.7439 Si8-C7-H21=102.8446 Si12-C7-H21=104.639 Si8-C9-H22=105.9861 Si8-C9-H23=114.2501 H22-C9-H23=106.3873 Si8-C9-H24=114.0096 H22-C9-H24=106.1995 H23-C9-H24=109.3451 Si8-C10-H25=109.0163 Si8-C10-H26=110.326 H25-C10-H26=106.8587 Si8-C10-H27=115.2775 H25-C10-H27=107.2728 H26-C10-H27=107.7302 Si8-C11-H28=109.1688 Si8-C11-H29=114.2595 H28-C11-H29=107.161 Si8-C11-H30=111.1731 H28-C11-H30=107.05 H29-C11-H30=107.7143 Si12-C13-H31=107.0247 Si12-C13-H32=115.2587 H31-C13-H32=107.0247 Si12-C13-H33=112.0776 H31-C13-H33=106.7829 H32-C13-H33=108.2226 Si12-C14-H34=108.7712 Si12-C14-H35=110.2423 H34-C14-H35=106.8081 Si12-C14-H36=116.5472 H34-C14-H36=106.8371 H35-C14-H36=107.1774 Si12-C15-H37=108.9289 Si12-C15-H38=114.9981 H37-C15-H38=107.2753 Si12-C15-H39=111.1503 H37-C15-H39=106.9291 H38-C15-H39=107.1984 N3-C16-H40=108.7883 N3-C16-H41=109.0205 H40-C16-H41=109.8243 N3-C16-H42=108.9821 H40-C16-H42=109.5593 H41-C16-H42=110.6328 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.720661 1.212674 -0.394206 2 6 0 -3.074825 1.197874 -0.214138 3 7 0 -3.739234 0.054953 0.009689 4 6 0 -3.057948 -1.103244 0.045864 5 6 0 -1.706406 -1.140590 -0.129190 6 6 0 -0.964958 0.033006 -0.354411 7 6 0 0.552073 0.026943 -0.573368 8 14 0 1.571399 1.589887 0.025537 9 6 0 0.710181 3.271903 -0.111098 10 6 0 3.056819 1.746927 -1.119613 11 6 0 2.050695 1.414041 1.837819 12 14 0 1.431336 -1.628703 -0.021051 13 6 0 3.309503 -1.536444 -0.102927 14 6 0 0.982323 -3.010960 -1.234223 15 6 0 0.945105 -2.090909 1.743166 16 6 0 -5.219014 0.049603 0.226157 17 1 0 -1.257686 2.148659 -0.585551 18 1 0 -3.652901 2.096158 -0.246803 19 1 0 -3.627960 -1.991883 0.217028 20 1 0 -1.235193 -2.092817 -0.096219 21 1 0 0.677165 0.057159 -1.663960 22 1 0 1.478493 4.019099 0.084229 23 1 0 -0.070247 3.434748 0.626624 24 1 0 0.319824 3.490054 -1.102781 25 1 0 3.676404 2.577199 -0.785079 26 1 0 2.731016 1.983634 -2.131582 27 1 0 3.692376 0.873502 -1.174036 28 1 0 2.570107 2.314769 2.159090 29 1 0 2.705590 0.575715 2.045985 30 1 0 1.169944 1.311080 2.469251 31 1 0 3.691566 -2.493864 0.249630 32 1 0 3.761812 -0.768410 0.512590 33 1 0 3.668221 -1.411130 -1.120797 34 1 0 1.573832 -3.893140 -0.994756 35 1 0 1.246304 -2.721095 -2.250126 36 1 0 -0.056774 -3.323962 -1.249966 37 1 0 1.257427 -3.115581 1.938705 38 1 0 -0.117427 -2.031515 1.956597 39 1 0 1.453825 -1.461540 2.467511 40 1 0 -5.598232 1.043871 0.056229 41 1 0 -5.424862 -0.252055 1.241872 42 1 0 -5.673587 -0.634849 -0.473310 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5636092 0.3010517 0.2262162 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1419.0964866253 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65630807 A.U. after 10 cycles Convg = 0.4340D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008980 -0.003912536 0.000109320 2 6 -0.000008783 -0.000059105 -0.000004616 3 7 0.000142229 0.000157431 -0.000009191 4 6 -0.000030671 -0.000022005 0.000016239 5 6 0.000000563 -0.000020533 -0.000008950 6 6 0.000412333 0.004401384 -0.000023964 7 6 -0.001147544 0.002058372 -0.000094715 8 14 0.000044553 0.000015360 -0.000076586 9 6 -0.000043738 0.000006359 -0.000038747 10 6 0.000075109 -0.000002471 0.000013369 11 6 -0.000026930 -0.000028449 0.000002823 12 14 0.000709629 -0.002559216 0.000068717 13 6 0.000004648 -0.000023683 0.000003761 14 6 0.000002504 -0.000004415 0.000013464 15 6 -0.000040891 0.000000120 -0.000015458 16 6 -0.000097354 -0.000099847 0.000004377 17 1 0.000071098 0.000009126 0.000055576 18 1 -0.000007119 0.000019969 0.000016358 19 1 -0.000005989 0.000010842 -0.000014359 20 1 -0.000037786 0.000018929 0.000028582 21 1 0.000038053 -0.000017660 0.000023808 22 1 0.000002372 0.000010048 0.000005261 23 1 -0.000062429 -0.000007141 -0.000056789 24 1 0.000006011 -0.000013022 -0.000011089 25 1 -0.000001765 0.000021409 0.000016415 26 1 -0.000017987 -0.000009988 0.000012430 27 1 -0.000044822 0.000021586 -0.000013569 28 1 0.000002786 0.000008725 -0.000001107 29 1 0.000039140 -0.000019488 -0.000023859 30 1 0.000023700 -0.000008481 0.000024539 31 1 -0.000009718 0.000001056 0.000001811 32 1 -0.000011316 0.000040684 0.000014595 33 1 -0.000009177 -0.000014498 0.000003171 34 1 -0.000008630 0.000001389 -0.000008841 35 1 -0.000003578 -0.000004131 0.000008198 36 1 0.000034792 -0.000000439 -0.000044956 37 1 -0.000005441 0.000001783 -0.000009259 38 1 0.000019671 -0.000013034 0.000010524 39 1 -0.000026285 0.000009382 0.000001311 40 1 -0.000027362 0.000037324 0.000010534 41 1 -0.000001229 -0.000032063 0.000003513 42 1 0.000038375 0.000020928 -0.000012643 ------------------------------------------------------------------- Cartesian Forces: Max 0.004401384 RMS 0.000614751 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000030( 1) 3 N 2 -0.000007( 2) 1 0.000137( 42) 4 C 3 -0.000075( 3) 2 -0.000135( 43) 1 -0.000004( 82) 0 5 C 4 -0.000021( 4) 3 -0.000074( 44) 2 -0.000007( 83) 0 6 C 1 0.000059( 5) 2 0.000174( 45) 3 0.000149( 84) 0 7 C 6 0.000171( 6) 1 0.000178( 46) 2 0.000054( 85) 0 8 Si 7 0.000072( 7) 6 0.000849( 47) 1 0.000182( 86) 0 9 C 8 0.000045( 8) 7 0.000459( 48) 6 -0.000317( 87) 0 10 C 8 -0.000041( 9) 7 0.000122( 49) 6 -0.000017( 88) 0 11 C 8 -0.000038( 10) 7 -0.000223( 50) 6 0.000126( 89) 0 12 Si 7 -0.000046( 11) 6 0.000373( 51) 1 0.008693( 90) 0 13 C 12 -0.000022( 12) 7 -0.000114( 52) 6 0.000090( 91) 0 14 C 12 0.000017( 13) 7 0.000170( 53) 6 0.000102( 92) 0 15 C 12 -0.000025( 14) 7 -0.000128( 54) 6 -0.000072( 93) 0 16 C 3 0.000005( 15) 2 -0.000206( 55) 1 0.000177( 94) 0 17 H 1 -0.000089( 16) 2 -0.000032( 56) 3 0.000014( 95) 0 18 H 2 0.000015( 17) 1 0.000021( 57) 6 -0.000034( 96) 0 19 H 4 -0.000013( 18) 3 0.000017( 58) 2 -0.000019( 97) 0 20 H 5 -0.000047( 19) 4 -0.000019( 59) 3 -0.000032( 98) 0 21 H 7 0.000006( 20) 6 -0.000053( 60) 1 -0.000081( 99) 0 22 H 9 -0.000002( 21) 8 0.000001( 61) 7 -0.000023( 100) 0 23 H 9 -0.000044( 22) 8 0.000113( 62) 7 0.000088( 101) 0 24 H 9 0.000008( 23) 8 -0.000029( 63) 7 -0.000016( 102) 0 25 H 10 0.000002( 24) 8 -0.000055( 64) 7 0.000008( 103) 0 26 H 10 0.000017( 25) 8 -0.000021( 65) 7 0.000025( 104) 0 27 H 10 -0.000030( 26) 8 0.000045( 66) 7 -0.000066( 105) 0 28 H 11 0.000002( 27) 8 0.000018( 67) 7 -0.000001( 106) 0 29 H 11 0.000042( 28) 8 -0.000056( 68) 7 -0.000007( 107) 0 30 H 11 0.000021( 29) 8 -0.000031( 69) 7 0.000046( 108) 0 31 H 13 -0.000009( 30) 12 0.000003( 70) 7 -0.000007( 109) 0 32 H 13 0.000030( 31) 12 -0.000053( 71) 7 0.000037( 110) 0 33 H 13 0.000013( 32) 12 -0.000020( 72) 7 0.000011( 111) 0 34 H 14 -0.000003( 33) 12 -0.000016( 73) 7 -0.000019( 112) 0 35 H 14 0.000002( 34) 12 0.000003( 74) 7 -0.000018( 113) 0 36 H 14 -0.000034( 35) 12 0.000070( 75) 7 -0.000056( 114) 0 37 H 15 -0.000003( 36) 12 -0.000006( 76) 7 0.000020( 115) 0 38 H 15 0.000008( 37) 12 -0.000009( 77) 7 0.000045( 116) 0 39 H 15 0.000020( 38) 12 -0.000017( 78) 7 0.000035( 117) 0 40 H 16 0.000026( 39) 3 0.000006( 79) 2 -0.000077( 118) 0 41 H 16 -0.000027( 40) 3 0.000026( 80) 2 -0.000023( 119) 0 42 H 16 0.000001( 41) 3 -0.000027( 81) 2 0.000084( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.008693344 RMS 0.000802626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 47 out of a maximum of 130 on scan point 7 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 36 38 37 39 40 41 42 43 44 45 46 47 Trust test= 2.37D-01 RLast= 5.90D-02 DXMaxT set to 5.00D-02 Eigenvalues --- -0.00021 0.00105 0.00147 0.00248 0.00422 Eigenvalues --- 0.00732 0.00941 0.02209 0.03580 0.03965 Eigenvalues --- 0.04208 0.07010 0.07565 0.07657 0.07771 Eigenvalues --- 0.07854 0.07999 0.08083 0.08112 0.08274 Eigenvalues --- 0.08444 0.08663 0.08727 0.09214 0.09537 Eigenvalues --- 0.09719 0.10684 0.12980 0.13304 0.15750 Eigenvalues --- 0.16807 0.17564 0.17818 0.18320 0.18497 Eigenvalues --- 0.18677 0.19306 0.19601 0.19872 0.20118 Eigenvalues --- 0.20486 0.20591 0.21249 0.21778 0.22213 Eigenvalues --- 0.23055 0.24296 0.26083 0.26845 0.28277 Eigenvalues --- 0.29930 0.30114 0.30201 0.30621 0.31109 Eigenvalues --- 0.31432 0.31470 0.31731 0.32282 0.32450 Eigenvalues --- 0.32588 0.32840 0.33137 0.33580 0.33736 Eigenvalues --- 0.33800 0.34109 0.34235 0.34446 0.35102 Eigenvalues --- 0.35134 0.35673 0.36250 0.36404 0.37613 Eigenvalues --- 0.37684 0.38328 0.38333 0.38355 0.38404 Eigenvalues --- 0.38439 0.38497 0.38519 0.38540 0.38576 Eigenvalues --- 0.38617 0.38755 0.38963 0.39179 0.39289 Eigenvalues --- 0.39435 0.39515 0.39797 0.39992 0.40464 Eigenvalues --- 0.40722 0.41036 0.41188 0.41253 0.41318 Eigenvalues --- 0.41618 0.43877 0.44688 0.45832 0.47267 Eigenvalues --- 0.48453 0.49103 0.49790 0.51846 0.56232 Eigenvalues --- 0.57958 0.60160 0.61840 0.75965 0.83889 Eigenvalues --- 0.94967 2.11749 3.46844 24.160081000.00000 RFO step: Lambda=-2.06140274D-04. Quartic linear search produced a step of -0.32149. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.58168 0.00003 -0.00005 0.00009 0.00004 2.58172 r2 2.53379 -0.00001 0.00006 -0.00012 -0.00006 2.53373 r3 2.54017 -0.00007 -0.00008 0.00006 -0.00002 2.54015 r4 2.57635 -0.00002 0.00005 -0.00007 -0.00002 2.57633 r5 2.64851 0.00006 0.00006 -0.00008 -0.00001 2.64849 r6 2.89650 0.00017 0.00006 0.00014 0.00019 2.89669 r7 3.70334 0.00007 0.00005 0.00003 0.00007 3.70341 r8 3.58029 0.00004 0.00000 0.00000 0.00000 3.58029 r9 3.55676 -0.00004 -0.00005 -0.00013 -0.00018 3.55657 r10 3.55801 -0.00004 0.00000 -0.00001 0.00000 3.55801 r11 3.69311 -0.00005 -0.00004 -0.00018 -0.00022 3.69288 r12 3.55687 -0.00002 -0.00001 -0.00005 -0.00006 3.55681 r13 3.57754 0.00002 -0.00004 -0.00003 -0.00007 3.57747 r14 3.56679 -0.00002 -0.00001 0.00012 0.00011 3.56690 r15 2.82616 0.00001 0.00000 0.00001 0.00001 2.82617 r16 2.00616 -0.00009 -0.00004 -0.00007 -0.00010 2.00606 r17 2.01958 0.00001 0.00001 -0.00002 -0.00001 2.01957 r18 2.02112 -0.00001 -0.00001 0.00003 0.00001 2.02113 r19 2.00868 -0.00005 -0.00003 -0.00003 -0.00006 2.00863 r20 2.07522 0.00001 0.00003 0.00003 0.00005 2.07527 r21 2.05864 0.00000 0.00000 -0.00001 -0.00001 2.05863 r22 2.05261 -0.00004 -0.00001 -0.00001 -0.00002 2.05259 r23 2.05573 0.00001 0.00001 0.00001 0.00002 2.05574 r24 2.05724 0.00000 0.00002 0.00004 0.00006 2.05730 r25 2.05821 0.00002 0.00001 0.00002 0.00003 2.05823 r26 2.04385 -0.00003 -0.00004 -0.00006 -0.00010 2.04375 r27 2.05652 0.00000 -0.00001 -0.00001 -0.00002 2.05650 r28 2.04842 0.00004 0.00003 0.00006 0.00009 2.04851 r29 2.05714 0.00002 0.00000 0.00000 0.00000 2.05713 r30 2.05878 -0.00001 0.00000 0.00000 0.00000 2.05878 r31 2.04695 0.00003 0.00002 0.00004 0.00005 2.04700 r32 2.05315 0.00001 -0.00001 -0.00001 -0.00002 2.05314 r33 2.05752 0.00000 0.00001 0.00002 0.00003 2.05755 r34 2.05778 0.00000 0.00001 0.00001 0.00002 2.05780 r35 2.05098 -0.00003 -0.00004 -0.00006 -0.00010 2.05088 r36 2.05775 0.00000 0.00000 -0.00001 -0.00001 2.05774 r37 2.05108 0.00001 0.00001 0.00002 0.00002 2.05110 r38 2.05240 0.00002 0.00000 0.00002 0.00003 2.05243 r39 2.03640 0.00003 0.00002 -0.00003 -0.00001 2.03638 r40 2.03972 -0.00003 0.00001 -0.00006 -0.00005 2.03967 r41 2.03912 0.00000 -0.00003 0.00009 0.00006 2.03919 a1 2.12047 0.00014 0.00000 0.00000 0.00000 2.12046 a2 2.08036 -0.00014 -0.00001 0.00000 -0.00001 2.08035 a3 2.12069 -0.00007 0.00000 0.00001 0.00001 2.12070 a4 2.11952 0.00017 0.00002 0.00007 0.00009 2.11961 a5 2.13287 0.00018 0.00002 0.00004 0.00006 2.13293 a6 2.05781 0.00085 0.00037 0.00059 0.00096 2.05877 a7 2.03708 0.00046 0.00022 0.00041 0.00063 2.03770 a8 1.86618 0.00012 0.00027 0.00060 0.00087 1.86705 a9 1.93059 -0.00022 -0.00019 -0.00063 -0.00082 1.92977 a10 1.99136 0.00037 0.00020 0.00027 0.00047 1.99182 a11 1.97700 -0.00011 -0.00006 0.00008 0.00002 1.97702 a12 1.90788 0.00017 0.00020 0.00008 0.00028 1.90816 a13 1.93448 -0.00013 -0.00010 -0.00029 -0.00038 1.93410 a14 2.11474 -0.00021 -0.00023 0.00044 0.00020 2.11494 a15 2.05509 -0.00003 0.00001 -0.00004 -0.00004 2.05505 a16 2.12119 0.00002 0.00004 -0.00004 0.00000 2.12119 a17 2.03766 0.00002 0.00005 -0.00006 -0.00002 2.03764 a18 2.04882 -0.00002 -0.00005 -0.00007 -0.00011 2.04871 a19 1.82813 -0.00005 -0.00008 -0.00003 -0.00012 1.82801 a20 1.84981 0.00000 0.00000 0.00005 0.00005 1.84985 a21 1.99404 0.00011 0.00004 0.00001 0.00005 1.99409 a22 1.98984 -0.00003 -0.00005 -0.00009 -0.00014 1.98970 a23 1.90269 -0.00005 -0.00029 -0.00058 -0.00087 1.90182 a24 1.92555 -0.00002 0.00007 0.00016 0.00023 1.92578 a25 2.01197 0.00005 0.00019 0.00035 0.00055 2.01252 a26 1.90536 0.00002 0.00007 0.00021 0.00028 1.90564 a27 1.99420 -0.00006 -0.00015 -0.00041 -0.00056 1.99364 a28 1.94034 -0.00003 0.00008 0.00019 0.00028 1.94061 a29 1.86793 0.00000 -0.00001 -0.00003 -0.00004 1.86789 a30 2.01164 -0.00005 -0.00008 -0.00026 -0.00034 2.01131 a31 1.95612 -0.00002 0.00006 0.00018 0.00023 1.95636 a32 1.89842 -0.00002 0.00001 -0.00001 0.00000 1.89841 a33 1.92409 0.00000 -0.00023 -0.00040 -0.00063 1.92346 a34 2.03413 0.00007 0.00025 0.00048 0.00072 2.03485 a35 1.90117 -0.00001 -0.00003 0.00046 0.00043 1.90160 a36 2.00710 -0.00001 0.00001 0.00004 0.00005 2.00715 a37 1.93994 -0.00002 0.00002 -0.00059 -0.00057 1.93937 a38 1.89871 0.00001 0.00002 -0.00004 -0.00002 1.89869 a39 1.90277 0.00003 0.00002 -0.00007 -0.00005 1.90271 a40 1.90210 -0.00003 -0.00004 0.00010 0.00006 1.90216 d1 -0.01031 0.00000 0.00000 -0.00007 -0.00007 -0.01038 d2 0.00923 -0.00001 -0.00009 -0.00015 -0.00023 0.00900 d3 0.00118 0.00015 0.00014 0.00043 0.00056 0.00174 d4 3.12648 0.00005 0.00012 0.00055 0.00067 3.12715 d6 5.68765 -0.00032 0.00010 -0.00001 0.00009 5.68774 d7 3.66691 -0.00002 0.00006 -0.00021 -0.00015 3.66676 d8 1.51037 0.00013 0.00016 0.00006 0.00021 1.51059 d10 3.26394 0.00009 0.00035 0.00038 0.00073 3.26467 d11 1.24547 0.00010 0.00039 0.00053 0.00092 1.24639 d12 5.38681 -0.00007 0.00015 0.00010 0.00025 5.38706 d13 3.12544 0.00018 -0.00067 0.00197 0.00130 3.12674 d14 3.12197 0.00001 -0.00009 0.00009 0.00000 3.12197 d15 3.14452 -0.00003 0.00006 0.00013 0.00019 3.14471 d16 3.15229 -0.00002 -0.00006 -0.00022 -0.00028 3.15201 d17 3.15053 -0.00003 0.00001 -0.00034 -0.00033 3.15019 d18 4.86645 -0.00008 -0.00015 -0.00031 -0.00046 4.86599 d19 3.32152 -0.00002 -0.00032 -0.00053 -0.00084 3.32068 d20 1.28291 0.00009 -0.00031 -0.00053 -0.00084 1.28207 d21 5.35383 -0.00002 -0.00034 -0.00053 -0.00087 5.35296 d22 3.19187 0.00001 -0.00007 -0.00057 -0.00064 3.19123 d23 1.14894 0.00003 0.00011 -0.00024 -0.00013 1.14881 d24 5.29793 -0.00007 -0.00020 -0.00085 -0.00105 5.29688 d25 3.19167 0.00000 0.00112 0.00337 0.00449 3.19615 d26 1.09808 -0.00001 0.00117 0.00349 0.00466 1.10274 d27 5.24896 0.00005 0.00126 0.00377 0.00503 5.25400 d28 3.11456 -0.00001 0.00000 0.00001 0.00001 3.11458 d29 1.03964 0.00004 0.00009 0.00027 0.00037 1.04000 d30 5.15220 0.00001 0.00005 0.00018 0.00024 5.15244 d31 3.01670 -0.00002 0.00345 0.00464 0.00809 3.02479 d32 0.97819 -0.00002 0.00362 0.00496 0.00857 0.98676 d33 5.12475 -0.00006 0.00373 0.00512 0.00885 5.13360 d34 2.91572 0.00002 0.00312 -0.00810 -0.00498 2.91075 d35 0.81405 0.00004 0.00321 -0.00869 -0.00548 0.80857 d36 4.96761 0.00003 0.00313 -0.00820 -0.00507 4.96254 d37 0.11096 -0.00008 0.00987 -0.02747 -0.01760 0.09336 d38 4.30415 -0.00002 0.00961 -0.02669 -0.01707 4.28708 d39 2.19498 0.00008 0.00971 -0.02692 -0.01721 2.17777 d5 6.84820 0.00018 0.00006 0.00045 0.00051 6.84871 d9 2.87979 0.00869 0.00000 0.00000 0.00000 2.87979 Item Value Threshold Converged? Maximum Force 0.000849 0.002500 YES RMS Force 0.000121 0.001667 YES Maximum Displacement 0.017602 0.010000 NO RMS Displacement 0.003263 0.006667 YES Predicted change in Energy=-1.544394D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.366185( 1) 3 3 N 2 1.340791( 2) 1 121.494( 42) 4 4 C 3 1.344191( 3) 2 119.195( 43) 1 -0.594( 82) 0 5 5 C 4 1.363332( 4) 3 121.507( 44) 2 0.515( 83) 0 6 6 C 1 1.401523( 5) 2 121.445( 45) 3 0.100( 84) 0 7 7 C 6 1.532865( 6) 1 122.208( 46) 2 179.172( 85) 0 8 8 Si 7 1.959761( 7) 6 117.959( 47) 1 392.402( 86) 0 9 9 C 8 1.894608( 8) 7 116.752( 48) 6 325.884( 87) 0 10 10 C 8 1.882058( 9) 7 106.974( 49) 6 210.090( 88) 0 11 11 C 8 1.882819( 10) 7 110.568( 50) 6 86.550( 89) 0 12 12 Si 7 1.954190( 11) 6 114.123( 51) 1 165.000( 90) 0 13 13 C 12 1.882181( 12) 7 113.275( 52) 6 187.052( 91) 0 14 14 C 12 1.893118( 13) 7 109.330( 53) 6 71.413( 92) 0 15 15 C 12 1.887523( 14) 7 110.816( 54) 6 308.656( 93) 0 16 16 C 3 1.495545( 15) 2 121.177( 55) 1 179.149( 94) 0 17 17 H 1 1.061560( 16) 2 117.746( 56) 3 178.876( 95) 0 18 18 H 2 1.068709( 17) 1 121.535( 57) 6 180.179( 96) 0 19 19 H 4 1.069536( 18) 3 116.748( 58) 2 180.597( 97) 0 20 20 H 5 1.062919( 19) 4 117.382( 59) 3 180.493( 98) 0 21 21 H 7 1.098188( 20) 6 104.737( 60) 1 278.801( 99) 0 22 22 H 9 1.089379( 21) 8 105.989( 61) 7 190.261(100) 0 23 23 H 9 1.086184( 22) 8 114.253( 62) 7 73.457(101) 0 24 24 H 9 1.087852( 23) 8 114.002( 63) 7 306.702(102) 0 25 25 H 10 1.088678( 24) 8 108.966( 64) 7 182.844(103) 0 26 26 H 10 1.089169( 25) 8 110.339( 65) 7 65.822(104) 0 27 27 H 10 1.081504( 26) 8 115.309( 66) 7 303.489(105) 0 28 28 H 11 1.088253( 27) 8 109.185( 67) 7 183.126(106) 0 29 29 H 11 1.084025( 28) 8 114.227( 68) 7 63.182(107) 0 30 30 H 11 1.088588( 29) 8 111.189( 69) 7 301.032(108) 0 31 31 H 13 1.089459( 30) 12 107.022( 70) 7 178.452(109) 0 32 32 H 13 1.083226( 31) 12 115.239( 71) 7 59.588(110) 0 33 33 H 13 1.086473( 32) 12 112.091( 72) 7 295.213(111) 0 34 34 H 14 1.088808( 33) 12 108.771( 73) 7 173.308(112) 0 35 35 H 14 1.088940( 34) 12 110.206( 74) 7 56.537(113) 0 36 36 H 14 1.085279( 35) 12 116.589( 75) 7 294.133(114) 0 37 37 H 15 1.088907( 36) 12 108.954( 76) 7 166.774(115) 0 38 38 H 15 1.085396( 37) 12 115.001( 77) 7 46.327(116) 0 39 39 H 15 1.086097( 38) 12 111.118( 78) 7 284.333(117) 0 40 40 H 16 1.077606( 39) 3 108.787( 79) 2 5.349(118) 0 41 41 H 16 1.079346( 40) 3 109.017( 80) 2 245.631(119) 0 42 42 H 16 1.079091( 41) 3 108.986( 81) 2 124.777(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.366185 3 7 0 1.143290 0.000000 2.066620 4 6 0 2.315355 -0.012174 1.408619 5 6 0 2.367631 -0.014054 0.046290 6 6 0 1.195699 -0.002081 -0.731139 7 6 0 1.216149 -0.020848 -2.263753 8 14 0 -0.238328 0.886699 -3.213235 9 6 0 -1.947970 0.841214 -2.398007 10 6 0 -0.488174 -0.028067 -4.838942 11 6 0 0.161566 2.711687 -3.446704 12 14 0 2.946706 0.441206 -3.045121 13 6 0 2.893820 0.617032 -4.918326 14 6 0 4.166770 -0.975473 -2.747870 15 6 0 3.597354 2.059856 -2.324447 16 6 0 1.135103 0.018998 3.562022 17 1 0 -0.939323 -0.018435 -0.494208 18 1 0 -0.910882 -0.001258 1.925140 19 1 0 3.202583 -0.021653 2.005814 20 1 0 3.329350 -0.032074 -0.406005 21 1 0 1.063480 -1.074695 -2.532297 22 1 0 -2.645675 1.222849 -3.142527 23 1 0 -2.045005 1.485148 -1.528680 24 1 0 -2.291209 -0.159659 -2.145299 25 1 0 -1.257472 0.481206 -5.416904 26 1 0 -0.849846 -1.038481 -4.653078 27 1 0 0.388988 -0.102307 -5.467215 28 1 0 -0.682478 3.204347 -3.925419 29 1 0 1.033520 2.900796 -4.062371 30 1 0 0.318716 3.205646 -2.489451 31 1 0 3.895255 0.900356 -5.240468 32 1 0 2.214600 1.373485 -5.292249 33 1 0 2.660023 -0.322924 -5.410510 34 1 0 5.088609 -0.762862 -3.286860 35 1 0 3.770957 -1.904472 -3.155403 36 1 0 4.443134 -1.170190 -1.716589 37 1 0 4.646897 2.169923 -2.592894 38 1 0 3.530672 2.140586 -1.244114 39 1 0 3.072600 2.913568 -2.743273 40 1 0 0.116761 -0.063884 3.904579 41 1 0 1.561405 0.949651 3.904277 42 1 0 1.708665 -0.819048 3.926907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366185 0.000000 3 N 2.361786 1.340791 0.000000 4 C 2.710207 2.315776 1.344191 0.000000 5 C 2.368126 2.710719 2.362402 1.363332 0.000000 6 C 1.401523 2.414223 2.798252 2.415015 1.406401 7 C 2.569831 3.828303 4.331036 3.833359 2.581135 8 Si 3.341843 4.670559 5.529193 5.356380 4.269296 9 C 3.201978 4.321038 5.495127 5.778807 5.032940 10 C 4.863585 6.224363 7.095721 6.847776 5.658738 11 C 4.388521 5.526595 6.222039 5.969287 4.949484 12 Si 4.260341 5.323285 5.438463 4.521058 3.177958 13 C 5.739761 6.946222 7.227348 6.384415 5.032152 14 C 5.085696 5.936242 5.768214 4.651030 3.459560 15 C 4.752580 5.550201 5.435707 4.457871 3.381378 16 C 3.738559 2.471946 1.495545 2.455832 3.725666 17 H 1.061560 2.084162 3.300828 3.770109 3.350837 18 H 2.129758 1.068709 2.059039 3.267341 3.778742 19 H 3.778929 3.265905 2.060305 1.069536 2.130009 20 H 3.354167 3.771771 3.300570 2.078807 1.062919 21 H 2.949320 4.181402 4.723492 4.269304 3.078129 22 H 4.286074 5.368746 6.556434 6.844708 6.068914 23 H 2.953738 3.842909 5.029619 5.466483 4.919298 24 H 3.142839 4.195909 5.437053 5.820010 5.150637 25 H 5.581724 6.915424 7.873904 7.719863 6.575192 26 H 4.842707 6.167026 7.085575 6.914909 5.786681 27 H 5.481990 6.845227 7.572194 7.141156 5.858461 28 H 5.112977 6.223720 7.036036 6.912668 5.952794 29 H 5.097611 6.241154 6.781681 6.329315 5.211267 30 H 4.071254 5.024308 5.631507 5.434692 4.581976 31 H 6.591370 7.722144 7.859866 6.894864 5.578494 32 H 5.899052 7.150220 7.562217 6.843378 5.518032 33 H 6.037683 7.287222 7.636245 6.834902 5.473350 34 H 6.105682 6.937343 6.693822 5.504725 4.367417 35 H 5.272921 6.188044 6.148266 5.150715 3.974147 36 H 4.904841 5.533017 5.154706 3.954159 2.958396 37 H 5.746766 6.478930 6.220523 5.119546 4.114621 38 H 4.312259 4.884815 4.608977 3.626068 2.767721 39 H 5.045325 5.900627 5.945266 5.135328 4.104828 40 H 3.906846 2.541881 2.106166 3.326606 4.467134 41 H 4.310824 3.127577 2.110365 2.778823 4.057436 42 H 4.360158 3.185542 2.109777 2.713097 4.017641 6 7 8 9 10 6 C 0.000000 7 C 1.532865 0.000000 8 Si 3.001193 1.959761 0.000000 9 C 3.656809 3.282198 1.894608 0.000000 10 C 4.439611 3.088101 1.882058 2.974024 0.000000 11 C 3.975960 3.158840 1.882819 3.008085 3.141137 12 Si 2.935479 1.954190 3.220430 4.953444 3.903384 13 C 4.560641 3.204408 3.576368 5.463076 3.443884 14 C 3.720478 3.138765 4.805116 6.388489 5.190247 15 C 3.543749 3.162776 4.108370 5.678126 5.231983 16 C 4.293641 5.826475 6.967304 6.760423 8.556485 17 H 2.148191 2.788791 2.950215 2.319658 4.368105 18 H 3.390207 4.698028 5.257726 4.524921 6.777330 19 H 3.393948 4.709047 6.316918 6.831280 7.776401 20 H 2.158489 2.813711 4.631740 5.707960 5.850165 21 H 2.100512 1.098188 2.450602 3.571775 2.970467 22 H 4.698021 4.151230 2.431730 1.089379 3.016194 23 H 3.653776 3.666535 2.541642 1.086184 3.958709 24 H 3.766060 3.512102 2.539621 1.087852 3.244066 25 H 5.311121 4.038963 2.461552 3.117713 1.088678 26 H 4.543125 3.318552 2.480609 3.134402 1.089169 27 H 4.805335 3.309532 2.540096 3.971353 1.081504 28 H 4.900220 4.094851 2.464948 3.085264 3.364636 29 H 4.421549 3.435751 2.528877 3.987639 3.390701 30 H 3.761684 3.356574 2.492323 3.276700 4.077754 31 H 5.332545 4.109387 4.603952 6.498181 4.498626 32 H 4.871761 3.480353 3.252095 5.097738 3.078120 33 H 4.913623 3.475357 3.832969 5.627077 3.213219 34 H 4.718606 4.073485 5.576983 7.271627 5.835185 35 H 4.015980 3.296987 4.885525 6.388941 4.949282 36 H 3.589069 3.468978 5.327929 6.734707 5.947379 37 H 4.482689 4.083852 5.088901 6.730210 6.020369 38 H 3.210337 3.326933 4.433400 5.747639 5.811795 39 H 4.009046 3.505304 3.910411 5.442424 5.071899 40 H 4.760022 6.265686 7.189782 6.693646 8.764495 41 H 4.746222 6.253452 7.341797 7.214309 9.033304 42 H 4.756887 6.261307 7.594866 7.492129 9.071486 11 12 13 14 15 11 C 0.000000 12 Si 3.615709 0.000000 13 C 3.744124 1.882181 0.000000 14 C 5.488641 1.893118 2.977810 0.000000 15 C 3.672735 1.887523 3.050395 3.117170 0.000000 16 C 7.571036 6.864001 8.681419 7.070694 6.699127 17 H 4.169264 4.671151 5.888092 5.662782 5.315122 18 H 6.112849 6.307159 7.854366 6.969122 6.529271 19 H 6.815342 5.078549 6.960386 4.943373 4.820756 20 H 5.177734 2.708385 4.579527 2.660001 2.851039 21 H 3.998285 2.471332 3.450394 3.112350 4.035979 22 H 3.192141 5.647581 5.848631 7.169224 6.351791 23 H 3.170516 5.320393 6.052712 6.791703 5.727107 24 H 3.994295 5.348502 5.931059 6.537135 6.295516 25 H 3.297030 4.827221 4.183331 6.218365 5.968649 26 H 4.067193 4.380503 4.101965 5.366584 5.899136 27 H 3.471707 3.564248 2.663252 4.735915 4.984532 28 H 1.088253 4.645519 4.524376 6.509434 4.710620 29 H 1.084025 3.277905 3.067402 5.154671 3.209487 30 H 1.088588 3.854507 4.385375 5.688238 3.477000 31 H 4.520945 2.435182 1.089459 3.131373 3.152200 32 H 3.067860 2.540611 1.083226 3.975228 3.345289 33 H 4.394051 2.502228 1.086473 3.128220 4.009989 34 H 6.031069 2.469002 3.063150 1.088808 3.334339 35 H 5.866983 2.488727 3.199258 1.088940 4.054198 36 H 6.032751 2.569220 3.980659 1.085279 3.393822 37 H 4.597901 2.466500 3.300361 3.185602 1.088907 38 H 4.065518 2.544118 4.028229 3.517915 1.085396 39 H 3.001614 2.493900 3.168106 4.040034 1.086097 40 H 7.857936 7.520774 9.274662 7.841469 7.444835 41 H 7.687733 7.104345 8.928846 7.398992 6.646401 42 H 8.320442 7.192369 9.039086 7.114731 7.136853 16 17 18 19 20 16 C 0.000000 17 H 4.556056 0.000000 18 H 2.620276 2.419576 0.000000 19 H 2.588032 4.837925 4.114307 0.000000 20 H 4.534596 4.269606 4.838879 2.415170 0.000000 21 H 6.192093 3.046426 4.991905 5.126316 3.277551 22 H 7.790668 3.386150 5.494469 7.890268 6.690613 23 H 6.178828 2.133876 3.927404 6.503866 5.696143 24 H 6.659208 2.138607 4.301031 6.887129 5.884905 25 H 9.303718 4.958205 7.366037 8.674198 6.812599 26 H 8.517403 4.283070 6.659767 7.861105 6.042860 27 H 9.060824 5.148033 7.506449 7.985549 5.853760 28 H 8.337375 4.714393 6.675111 7.789757 6.241431 29 H 8.151469 5.014560 6.932020 7.075904 5.219346 30 H 6.887781 3.994791 5.593277 6.240157 4.887483 31 H 9.267095 6.836981 8.675125 7.337472 4.955977 32 H 9.022087 5.908119 7.984313 7.495615 5.205156 33 H 9.107613 6.100658 8.164961 7.442244 5.057437 34 H 7.946616 6.684987 7.983664 5.667353 3.453748 35 H 7.468016 5.729383 7.166154 5.523244 3.355605 36 H 6.342001 5.638404 6.579824 4.088324 2.062390 37 H 7.405550 6.356041 7.484355 5.295014 3.371530 38 H 5.773979 5.020418 5.861661 3.917264 2.337394 39 H 7.203414 5.454399 6.793999 5.584465 3.769026 40 H 1.077606 4.524015 2.231177 3.623450 5.376139 41 H 1.079346 5.151457 3.306572 2.690922 4.761086 42 H 1.079091 5.215275 3.396746 2.560904 4.692555 21 22 23 24 25 21 H 0.000000 22 H 4.405556 0.000000 23 H 4.150027 1.741869 0.000000 24 H 3.498714 1.741103 1.773761 0.000000 25 H 4.016044 2.765851 4.092236 3.490376 0.000000 26 H 2.856544 3.258892 4.190342 3.023046 1.749011 27 H 3.164526 4.045910 4.894527 4.268709 1.747527 28 H 4.826941 2.897136 3.249074 4.131995 3.157633 29 H 4.259877 4.147058 4.230953 4.908704 3.596919 30 H 4.344862 3.625687 3.077397 4.272637 4.298480 31 H 4.387934 6.876709 7.028943 6.998289 5.172757 32 H 3.864712 5.316603 5.685170 5.705799 3.587058 33 H 3.376125 5.973574 6.361998 5.933208 3.999180 34 H 4.107100 7.986428 7.683306 7.491912 6.808637 35 H 2.899521 7.138170 6.925400 6.388626 6.007574 36 H 3.478010 7.616504 7.012993 6.823221 6.994022 37 H 4.834469 7.374324 6.810508 7.332436 6.759318 38 H 4.252585 6.526368 5.621277 6.324363 6.564454 39 H 4.470718 5.976337 5.450275 6.210697 5.640410 40 H 6.584177 7.677788 6.049217 6.512182 9.437992 41 H 6.765751 8.211675 6.542933 7.257450 9.749356 42 H 6.496379 8.550235 7.011618 7.301060 9.889158 26 27 28 29 30 26 H 0.000000 27 H 1.753269 0.000000 28 H 4.308026 3.802517 0.000000 29 H 4.406122 3.377519 1.748013 0.000000 30 H 4.905041 4.451356 1.750542 1.754410 0.000000 31 H 5.159467 3.653855 5.290877 3.684997 5.066961 32 H 3.951829 2.354025 3.689626 2.289155 3.847969 33 H 3.661272 2.282431 5.081285 3.854265 5.144425 34 H 6.099817 5.222712 7.032209 5.519742 6.255941 35 H 4.934044 4.475488 6.821001 5.604173 6.202803 36 H 6.054416 5.625270 7.091361 5.805263 6.062679 37 H 6.689724 5.617343 5.589982 3.968631 4.451581 38 H 6.396596 5.721480 5.106038 3.841388 3.605812 39 H 5.886564 4.870025 3.947485 2.428586 2.780937 40 H 8.667044 9.375826 8.522264 8.549974 7.184304 41 H 9.110166 9.502949 8.451202 8.219070 6.893007 42 H 8.956019 9.513401 9.141352 8.838644 7.700635 31 32 33 34 35 31 H 0.000000 32 H 1.746750 0.000000 33 H 1.746747 1.757894 0.000000 34 H 2.829659 4.104326 3.255989 0.000000 35 H 3.497142 4.211100 2.970013 1.748360 0.000000 36 H 4.123717 4.921583 4.188364 1.745939 1.749622 37 H 3.030909 3.719798 4.254516 3.045969 4.205280 38 H 4.200230 4.325261 4.917902 3.876853 4.480319 39 H 3.311460 3.099242 4.214173 4.227992 4.885803 40 H 9.941763 9.541939 9.659512 8.770670 8.159918 41 H 9.437989 9.229430 9.465287 8.190624 7.928885 42 H 9.580099 9.489785 9.398861 7.966532 7.455891 36 37 38 39 40 36 H 0.000000 37 H 3.459159 0.000000 38 H 3.466562 1.751007 0.000000 39 H 4.428264 1.747579 1.747801 0.000000 40 H 7.179063 8.229774 6.559231 7.861052 0.000000 41 H 6.662749 7.295379 5.639350 7.094406 1.764724 42 H 6.280898 7.750805 6.230458 7.764281 1.762082 41 42 41 H 0.000000 42 H 1.774964 0.000000 Interatomic angles: C1-C2-N3=121.4937 C2-N3-C4=119.195 N3-C4-C5=121.5069 C2-C1-C6=121.4447 C1-C6-C7=122.2076 C6-C7-Si8=117.9589 C7-Si8-C9=116.7518 C7-Si8-C10=106.974 C9-Si8-C10=103.8995 C7-Si8-C11=110.5676 C9-Si8-C11=105.5621 C10-Si8-C11=113.0916 C6-C7-Si12=114.123 Si8-C7-Si12=110.7337 C7-Si12-C13=113.2748 C7-Si12-C14=109.3296 C13-Si12-C14=104.1394 C7-Si12-C15=110.8156 C13-Si12-C15=108.033 C14-Si12-C15=111.0772 C2-N3-C16=121.1772 C4-N3-C16=119.6273 C2-C1-H17=117.7458 C6-C1-H17=120.7981 C1-C2-H18=121.535 N3-C2-H18=116.9713 N3-C4-H19=116.7482 C5-C4-H19=121.7448 C4-C5-H20=117.3823 C6-C7-H21=104.7373 Si8-C7-H21=102.8702 Si12-C7-H21=104.6096 Si8-C9-H22=105.9888 Si8-C9-H23=114.2527 H22-C9-H23=106.3847 Si8-C9-H24=114.0015 H22-C9-H24=106.2003 H23-C9-H24=109.3496 Si8-C10-H25=108.9664 Si8-C10-H26=110.3393 H25-C10-H26=106.8527 Si8-C10-H27=115.3087 H25-C10-H27=107.2672 H26-C10-H27=107.7445 Si8-C11-H28=109.185 Si8-C11-H29=114.2273 H28-C11-H29=107.1607 Si8-C11-H30=111.189 H28-C11-H30=107.0596 H29-C11-H30=107.7068 Si12-C13-H31=107.0224 Si12-C13-H32=115.2394 H31-C13-H32=107.0193 Si12-C13-H33=112.091 H31-C13-H33=106.7885 H32-C13-H33=108.2312 Si12-C14-H34=108.7712 Si12-C14-H35=110.2062 H34-C14-H35=106.8023 Si12-C14-H36=116.5886 H34-C14-H36=106.848 H35-C14-H36=107.165 Si12-C15-H37=108.9537 Si12-C15-H38=115.001 H37-C15-H38=107.282 Si12-C15-H39=111.1176 H37-C15-H39=106.928 H38-C15-H39=107.1982 N3-C16-H40=108.7871 N3-C16-H41=109.0174 H40-C16-H41=109.8013 N3-C16-H42=108.9858 H40-C16-H42=109.5767 H41-C16-H42=110.639 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.721675 1.212910 -0.395277 2 6 0 -3.075810 1.198338 -0.214815 3 7 0 -3.740186 0.055680 0.010262 4 6 0 -3.058937 -1.102500 0.047252 5 6 0 -1.707502 -1.140097 -0.128491 6 6 0 -0.966003 0.033238 -0.355272 7 6 0 0.551189 0.027059 -0.573823 8 14 0 1.572190 1.588782 0.025543 9 6 0 0.713559 3.272226 -0.109767 10 6 0 3.058182 1.745915 -1.118693 11 6 0 2.051153 1.410238 1.837648 12 14 0 1.430926 -1.628204 -0.021530 13 6 0 3.309069 -1.534900 -0.102009 14 6 0 0.984130 -3.010485 -1.235436 15 6 0 0.943907 -2.090325 1.742556 16 6 0 -5.220144 0.050108 0.225546 17 1 0 -1.258771 2.148665 -0.587614 18 1 0 -3.653805 2.096653 -0.247829 19 1 0 -3.628908 -1.990932 0.219672 20 1 0 -1.236402 -2.092308 -0.094472 21 1 0 0.676459 0.056764 -1.664438 22 1 0 1.482859 4.018102 0.086689 23 1 0 -0.066977 3.435524 0.627724 24 1 0 0.324076 3.491863 -1.101475 25 1 0 3.677105 2.576209 -0.782886 26 1 0 2.733233 1.983437 -2.130761 27 1 0 3.694195 0.872884 -1.173068 28 1 0 2.567592 2.311724 2.161544 29 1 0 2.708748 0.573417 2.043584 30 1 0 1.170624 1.302463 2.468583 31 1 0 3.691353 -2.492264 0.250460 32 1 0 3.760220 -0.766963 0.514527 33 1 0 3.668684 -1.408774 -1.119453 34 1 0 1.570082 -3.894874 -0.990451 35 1 0 1.257028 -2.723098 -2.249697 36 1 0 -0.056129 -3.318939 -1.258855 37 1 0 1.251717 -3.116537 1.937135 38 1 0 -0.118152 -2.026083 1.957001 39 1 0 1.456237 -1.463768 2.466814 40 1 0 -5.597063 1.047767 0.071136 41 1 0 -5.427329 -0.266661 1.236348 42 1 0 -5.675699 -0.622482 -0.484756 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5639273 0.3009118 0.2261866 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1419.1035130052 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -1133.65630755 A.U. after 8 cycles Convg = 0.6593D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000028345 -0.004020822 0.000063114 2 6 -0.000017090 -0.000021915 -0.000005883 3 7 0.000123969 0.000154083 -0.000003791 4 6 -0.000014225 -0.000046597 -0.000002069 5 6 -0.000011309 -0.000050897 -0.000041940 6 6 0.000414575 0.004639851 -0.000048272 7 6 -0.001129409 0.001888795 -0.000136388 8 14 -0.000029185 0.000069634 0.000017718 9 6 0.000024059 -0.000027634 0.000049580 10 6 0.000035468 -0.000027542 -0.000004469 11 6 0.000015304 0.000000352 -0.000013958 12 14 0.000769519 -0.002552168 0.000128382 13 6 0.000008481 0.000021774 -0.000015312 14 6 -0.000009173 -0.000002938 -0.000002438 15 6 -0.000025695 0.000000250 -0.000017132 16 6 -0.000104077 -0.000098671 0.000005324 17 1 -0.000051017 0.000057646 -0.000039671 18 1 -0.000009947 0.000011604 0.000011023 19 1 -0.000005780 0.000010625 -0.000016001 20 1 0.000017259 -0.000005581 -0.000021948 21 1 -0.000006090 -0.000005645 0.000018896 22 1 0.000011270 0.000008094 0.000000608 23 1 -0.000049606 -0.000028094 -0.000013580 24 1 0.000013169 -0.000007513 0.000019774 25 1 0.000002847 0.000005540 0.000007088 26 1 0.000000779 -0.000001367 0.000008646 27 1 -0.000038947 0.000001702 -0.000005842 28 1 0.000001963 0.000001696 0.000002597 29 1 -0.000012205 0.000010523 0.000009271 30 1 -0.000008930 -0.000009013 0.000023994 31 1 0.000001454 -0.000012237 0.000001676 32 1 0.000032393 -0.000015900 -0.000006359 33 1 0.000006124 -0.000000887 0.000008538 34 1 -0.000008418 -0.000003264 -0.000010428 35 1 -0.000009938 -0.000002312 0.000013809 36 1 0.000013027 0.000028282 0.000016905 37 1 -0.000005567 -0.000002309 -0.000010141 38 1 0.000023158 -0.000004048 -0.000008152 39 1 -0.000012072 0.000008100 0.000016041 40 1 -0.000026713 0.000031967 0.000009420 41 1 0.000004475 -0.000029132 0.000004550 42 1 0.000037756 0.000025967 -0.000013180 ------------------------------------------------------------------- Cartesian Forces: Max 0.004639851 RMS 0.000629725 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000074( 1) 3 N 2 -0.000023( 2) 1 -0.000226( 42) 4 C 3 0.000029( 3) 2 -0.000236( 43) 1 -0.000339( 82) 0 5 C 4 0.000064( 4) 3 -0.000015( 44) 2 -0.000123( 83) 0 6 C 1 -0.000008( 5) 2 -0.000197( 45) 3 -0.000329( 84) 0 7 C 6 -0.000096( 6) 1 -0.000096( 46) 2 -0.000210( 85) 0 8 Si 7 -0.000026( 7) 6 -0.000568( 47) 1 -0.000363( 86) 0 9 C 8 0.000027( 8) 7 -0.000228( 48) 6 -0.000142( 87) 0 10 C 8 0.000006( 9) 7 -0.000007( 49) 6 0.000090( 88) 0 11 C 8 0.000000( 10) 7 -0.000033( 50) 6 -0.000136( 89) 0 12 Si 7 0.000048( 11) 6 -0.000414( 51) 1 0.008926( 90) 0 13 C 12 0.000009( 12) 7 0.000193( 52) 6 -0.000092( 91) 0 14 C 12 -0.000021( 13) 7 -0.000031( 53) 6 -0.000137( 92) 0 15 C 12 -0.000013( 14) 7 0.000008( 54) 6 -0.000029( 93) 0 16 C 3 0.000006( 15) 2 -0.000208( 55) 1 0.000173( 94) 0 17 H 1 0.000063( 16) 2 0.000024( 56) 3 0.000104( 95) 0 18 H 2 0.000014( 17) 1 0.000008( 57) 6 -0.000020( 96) 0 19 H 4 -0.000014( 18) 3 0.000020( 58) 2 -0.000019( 97) 0 20 H 5 0.000025( 19) 4 0.000025( 59) 3 0.000009( 98) 0 21 H 7 0.000002( 20) 6 -0.000041( 60) 1 0.000010( 99) 0 22 H 9 -0.000005( 21) 8 -0.000019( 61) 7 -0.000018( 100) 0 23 H 9 -0.000023( 22) 8 0.000110( 62) 7 0.000003( 101) 0 24 H 9 0.000007( 23) 8 -0.000014( 63) 7 0.000043( 102) 0 25 H 10 -0.000003( 24) 8 -0.000018( 64) 7 0.000004( 103) 0 26 H 10 0.000002( 25) 8 -0.000017( 65) 7 -0.000003( 104) 0 27 H 10 -0.000028( 26) 8 0.000049( 66) 7 -0.000025( 105) 0 28 H 11 -0.000002( 27) 8 0.000005( 67) 7 0.000004( 106) 0 29 H 11 -0.000013( 28) 8 0.000027( 68) 7 0.000000( 107) 0 30 H 11 0.000016( 29) 8 -0.000043( 69) 7 -0.000015( 108) 0 31 H 13 -0.000002( 30) 12 -0.000005( 70) 7 0.000024( 109) 0 32 H 13 -0.000029( 31) 12 0.000037( 71) 7 0.000023( 110) 0 33 H 13 -0.000004( 32) 12 -0.000016( 72) 7 -0.000011( 111) 0 34 H 14 -0.000003( 33) 12 -0.000008( 73) 7 -0.000025( 112) 0 35 H 14 0.000000( 34) 12 -0.000006( 74) 7 -0.000033( 113) 0 36 H 14 0.000014( 35) 12 -0.000038( 75) 7 -0.000049( 114) 0 37 H 15 -0.000003( 36) 12 -0.000015( 76) 7 0.000017( 115) 0 38 H 15 -0.000010( 37) 12 0.000013( 77) 7 0.000041( 116) 0 39 H 15 0.000006( 38) 12 0.000015( 78) 7 0.000037( 117) 0 40 H 16 0.000026( 39) 3 0.000004( 79) 2 -0.000066( 118) 0 41 H 16 -0.000022( 40) 3 0.000024( 80) 2 -0.000031( 119) 0 42 H 16 -0.000005( 41) 3 -0.000025( 81) 2 0.000088( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.008925879 RMS 0.000821946 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 48 out of a maximum of 130 on scan point 7 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 36 38 37 39 40 41 42 43 44 45 46 48 47 Trust test=-3.36D-01 RLast= 3.57D-02 DXMaxT set to 5.00D-02 Eigenvalues --- 0.00059 0.00095 0.00149 0.00261 0.00441 Eigenvalues --- 0.00732 0.00956 0.02209 0.03581 0.03969 Eigenvalues --- 0.04210 0.07016 0.07566 0.07658 0.07771 Eigenvalues --- 0.07854 0.07999 0.08083 0.08113 0.08274 Eigenvalues --- 0.08451 0.08664 0.08729 0.09216 0.09537 Eigenvalues --- 0.09720 0.10682 0.12983 0.13304 0.15750 Eigenvalues --- 0.16808 0.17564 0.17818 0.18320 0.18497 Eigenvalues --- 0.18678 0.19306 0.19601 0.19872 0.20119 Eigenvalues --- 0.20486 0.20591 0.21249 0.21778 0.22213 Eigenvalues --- 0.23055 0.24296 0.26086 0.26852 0.28277 Eigenvalues --- 0.29930 0.30114 0.30201 0.30621 0.31109 Eigenvalues --- 0.31433 0.31471 0.31731 0.32285 0.32450 Eigenvalues --- 0.32589 0.32840 0.33139 0.33580 0.33737 Eigenvalues --- 0.33804 0.34110 0.34235 0.34448 0.35102 Eigenvalues --- 0.35134 0.35679 0.36251 0.36404 0.37614 Eigenvalues --- 0.37686 0.38328 0.38333 0.38355 0.38404 Eigenvalues --- 0.38439 0.38498 0.38519 0.38540 0.38576 Eigenvalues --- 0.38617 0.38755 0.38963 0.39179 0.39289 Eigenvalues --- 0.39435 0.39515 0.39796 0.39996 0.40467 Eigenvalues --- 0.40723 0.41038 0.41189 0.41253 0.41318 Eigenvalues --- 0.41618 0.43880 0.44688 0.45833 0.47267 Eigenvalues --- 0.48458 0.49103 0.49798 0.51846 0.56233 Eigenvalues --- 0.57959 0.60164 0.61841 0.75966 0.83891 Eigenvalues --- 0.95094 2.11754 3.46845 24.160081000.00000 RFO step: Lambda=-2.83499968D-06. Quartic linear search produced a step of -0.61280. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.58172 -0.00007 -0.00002 -0.00011 -0.00013 2.58158 r2 2.53373 -0.00002 0.00004 0.00014 0.00017 2.53390 r3 2.54015 0.00003 0.00001 -0.00016 -0.00014 2.54001 r4 2.57633 0.00006 0.00001 0.00010 0.00012 2.57644 r5 2.64849 -0.00001 0.00001 0.00013 0.00014 2.64863 r6 2.89669 -0.00010 -0.00012 0.00006 -0.00006 2.89664 r7 3.70341 -0.00003 -0.00005 0.00003 -0.00002 3.70339 r8 3.58029 0.00003 0.00000 0.00004 0.00004 3.58033 r9 3.55657 0.00001 0.00011 -0.00003 0.00008 3.55665 r10 3.55801 0.00000 0.00000 -0.00003 -0.00003 3.55798 r11 3.69288 0.00005 0.00014 0.00004 0.00018 3.69306 r12 3.55681 0.00001 0.00004 0.00000 0.00004 3.55685 r13 3.57747 -0.00002 0.00004 0.00008 0.00012 3.57760 r14 3.56690 -0.00001 -0.00007 -0.00010 -0.00017 3.56673 r15 2.82617 0.00001 -0.00001 0.00001 0.00000 2.82617 r16 2.00606 0.00006 0.00006 -0.00004 0.00002 2.00608 r17 2.01957 0.00001 0.00001 0.00003 0.00004 2.01961 r18 2.02113 -0.00001 -0.00001 -0.00003 -0.00004 2.02109 r19 2.00863 0.00003 0.00004 -0.00004 0.00000 2.00862 r20 2.07527 0.00000 -0.00003 0.00005 0.00001 2.07529 r21 2.05863 0.00000 0.00001 0.00000 0.00000 2.05863 r22 2.05259 -0.00002 0.00001 -0.00002 -0.00001 2.05258 r23 2.05574 0.00001 -0.00001 0.00001 0.00000 2.05574 r24 2.05730 0.00000 -0.00004 0.00002 -0.00001 2.05729 r25 2.05823 0.00000 -0.00002 0.00001 0.00000 2.05823 r26 2.04375 -0.00003 0.00006 -0.00006 0.00000 2.04375 r27 2.05650 0.00000 0.00001 -0.00001 0.00001 2.05650 r28 2.04851 -0.00001 -0.00005 0.00003 -0.00002 2.04849 r29 2.05713 0.00002 0.00000 0.00001 0.00002 2.05715 r30 2.05878 0.00000 0.00000 -0.00002 -0.00002 2.05876 r31 2.04700 -0.00003 -0.00003 0.00000 -0.00003 2.04697 r32 2.05314 0.00000 0.00001 0.00002 0.00003 2.05316 r33 2.05755 0.00000 -0.00002 -0.00002 -0.00004 2.05751 r34 2.05780 0.00000 -0.00001 -0.00001 -0.00003 2.05777 r35 2.05088 0.00001 0.00006 0.00003 0.00009 2.05097 r36 2.05774 0.00000 0.00001 0.00000 0.00000 2.05774 r37 2.05110 -0.00001 -0.00002 0.00004 0.00002 2.05113 r38 2.05243 0.00001 -0.00002 -0.00001 -0.00003 2.05240 r39 2.03638 0.00003 0.00001 0.00005 0.00005 2.03644 r40 2.03967 -0.00002 0.00003 -0.00004 -0.00001 2.03966 r41 2.03919 0.00000 -0.00004 -0.00001 -0.00005 2.03914 a1 2.12046 -0.00023 0.00000 0.00000 0.00001 2.12047 a2 2.08035 -0.00024 0.00001 -0.00001 0.00000 2.08034 a3 2.12070 -0.00001 -0.00001 0.00000 -0.00001 2.12069 a4 2.11961 -0.00020 -0.00005 0.00000 -0.00005 2.11956 a5 2.13293 -0.00010 -0.00004 0.00006 0.00002 2.13295 a6 2.05877 -0.00057 -0.00059 0.00063 0.00004 2.05881 a7 2.03770 -0.00023 -0.00038 0.00024 -0.00015 2.03756 a8 1.86705 -0.00001 -0.00053 0.00024 -0.00029 1.86676 a9 1.92977 -0.00003 0.00050 -0.00012 0.00038 1.93015 a10 1.99182 -0.00041 -0.00029 0.00008 -0.00020 1.99162 a11 1.97702 0.00019 -0.00001 -0.00054 -0.00055 1.97646 a12 1.90816 -0.00003 -0.00017 0.00047 0.00030 1.90846 a13 1.93410 0.00001 0.00023 -0.00011 0.00013 1.93422 a14 2.11494 -0.00021 -0.00012 -0.00054 -0.00066 2.11428 a15 2.05505 0.00002 0.00002 0.00003 0.00005 2.05510 a16 2.12119 0.00001 0.00000 0.00009 0.00009 2.12127 a17 2.03764 0.00002 0.00001 0.00009 0.00010 2.03775 a18 2.04871 0.00003 0.00007 -0.00003 0.00004 2.04875 a19 1.82801 -0.00004 0.00007 -0.00027 -0.00020 1.82782 a20 1.84985 -0.00002 -0.00003 -0.00006 -0.00009 1.84977 a21 1.99409 0.00011 -0.00003 0.00024 0.00021 1.99430 a22 1.98970 -0.00001 0.00009 -0.00015 -0.00007 1.98964 a23 1.90182 -0.00002 0.00053 -0.00037 0.00017 1.90199 a24 1.92578 -0.00002 -0.00014 0.00000 -0.00014 1.92564 a25 2.01252 0.00005 -0.00033 0.00035 0.00001 2.01253 a26 1.90564 0.00001 -0.00017 0.00012 -0.00005 1.90558 a27 1.99364 0.00003 0.00034 -0.00014 0.00021 1.99385 a28 1.94061 -0.00004 -0.00017 -0.00002 -0.00019 1.94043 a29 1.86789 0.00000 0.00002 0.00002 0.00005 1.86794 a30 2.01131 0.00004 0.00021 -0.00004 0.00017 2.01148 a31 1.95636 -0.00002 -0.00014 -0.00005 -0.00019 1.95617 a32 1.89841 -0.00001 0.00000 -0.00042 -0.00042 1.89799 a33 1.92346 -0.00001 0.00039 0.00086 0.00125 1.92471 a34 2.03485 -0.00004 -0.00044 -0.00039 -0.00084 2.03402 a35 1.90160 -0.00001 -0.00027 -0.00007 -0.00034 1.90126 a36 2.00715 0.00001 -0.00003 -0.00039 -0.00042 2.00672 a37 1.93937 0.00001 0.00035 0.00045 0.00080 1.94017 a38 1.89869 0.00000 0.00001 0.00005 0.00007 1.89876 a39 1.90271 0.00002 0.00003 -0.00003 0.00000 1.90272 a40 1.90216 -0.00002 -0.00004 -0.00002 -0.00006 1.90210 d1 -0.01038 -0.00034 0.00004 -0.00006 -0.00002 -0.01039 d2 0.00900 -0.00012 0.00014 0.00000 0.00015 0.00914 d3 0.00174 -0.00033 -0.00035 0.00007 -0.00027 0.00147 d4 3.12715 -0.00021 -0.00041 -0.00016 -0.00057 3.12658 d6 5.68774 -0.00014 -0.00005 0.00034 0.00028 5.68802 d7 3.66676 0.00009 0.00009 0.00061 0.00071 3.66747 d8 1.51059 -0.00014 -0.00013 0.00063 0.00050 1.51108 d10 3.26467 -0.00009 -0.00045 -0.00044 -0.00089 3.26378 d11 1.24639 -0.00014 -0.00056 -0.00066 -0.00122 1.24517 d12 5.38706 -0.00003 -0.00015 -0.00056 -0.00072 5.38635 d13 3.12674 0.00017 -0.00080 0.00112 0.00032 3.12706 d14 3.12197 0.00010 0.00000 0.00013 0.00013 3.12210 d15 3.14471 -0.00002 -0.00012 -0.00005 -0.00017 3.14455 d16 3.15201 -0.00002 0.00017 0.00002 0.00019 3.15220 d17 3.15019 0.00001 0.00020 0.00000 0.00021 3.15040 d18 4.86599 0.00001 0.00028 -0.00059 -0.00030 4.86569 d19 3.32068 -0.00002 0.00052 0.00004 0.00056 3.32124 d20 1.28207 0.00000 0.00052 0.00005 0.00057 1.28264 d21 5.35296 0.00004 0.00053 -0.00007 0.00046 5.35342 d22 3.19123 0.00000 0.00039 0.00000 0.00039 3.19162 d23 1.14881 0.00000 0.00008 0.00028 0.00036 1.14917 d24 5.29688 -0.00003 0.00064 -0.00010 0.00054 5.29742 d25 3.19615 0.00000 -0.00275 -0.00024 -0.00298 3.19317 d26 1.10274 0.00000 -0.00286 -0.00027 -0.00312 1.09962 d27 5.25400 -0.00002 -0.00308 -0.00013 -0.00321 5.25079 d28 3.11458 0.00002 -0.00001 -0.00061 -0.00062 3.11396 d29 1.04000 0.00002 -0.00022 -0.00059 -0.00081 1.03919 d30 5.15244 -0.00001 -0.00014 -0.00057 -0.00072 5.15172 d31 3.02479 -0.00003 -0.00496 -0.01169 -0.01665 3.00814 d32 0.98676 -0.00003 -0.00525 -0.01195 -0.01721 0.96955 d33 5.13360 -0.00005 -0.00542 -0.01276 -0.01818 5.11542 d34 2.91075 0.00002 0.00305 0.00815 0.01120 2.92195 d35 0.80857 0.00004 0.00336 0.00867 0.01203 0.82059 d36 4.96254 0.00004 0.00311 0.00844 0.01155 4.97409 d37 0.09336 -0.00007 0.01079 -0.00103 0.00976 0.10312 d38 4.28708 -0.00003 0.01046 -0.00101 0.00945 4.29653 d39 2.17777 0.00009 0.01055 -0.00069 0.00985 2.18762 d5 6.84871 -0.00036 -0.00032 -0.00054 -0.00085 6.84786 d9 2.87979 0.00893 0.00000 0.00000 0.00000 2.87979 Item Value Threshold Converged? Maximum Force 0.000568 0.002500 YES RMS Force 0.000108 0.001667 YES Maximum Displacement 0.018178 0.010000 NO RMS Displacement 0.003687 0.006667 YES Predicted change in Energy=-1.188261D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.366115( 1) 3 3 N 2 1.340884( 2) 1 121.494( 42) 4 4 C 3 1.344115( 3) 2 119.195( 43) 1 -0.595( 82) 0 5 5 C 4 1.363395( 4) 3 121.506( 44) 2 0.524( 83) 0 6 6 C 1 1.401596( 5) 2 121.442( 45) 3 0.084( 84) 0 7 7 C 6 1.532834( 6) 1 122.209( 46) 2 179.140( 85) 0 8 8 Si 7 1.959750( 7) 6 117.961( 47) 1 392.353( 86) 0 9 9 C 8 1.894629( 8) 7 116.743( 48) 6 325.900( 87) 0 10 10 C 8 1.882099( 9) 7 106.957( 49) 6 210.130( 88) 0 11 11 C 8 1.882801( 10) 7 110.590( 50) 6 86.579( 89) 0 12 12 Si 7 1.954284( 11) 6 114.111( 51) 1 165.000( 90) 0 13 13 C 12 1.882202( 12) 7 113.243( 52) 6 187.001( 91) 0 14 14 C 12 1.893183( 13) 7 109.347( 53) 6 71.343( 92) 0 15 15 C 12 1.887434( 14) 7 110.823( 54) 6 308.615( 93) 0 16 16 C 3 1.495545( 15) 2 121.139( 55) 1 179.168( 94) 0 17 17 H 1 1.061572( 16) 2 117.749( 56) 3 178.883( 95) 0 18 18 H 2 1.068729( 17) 1 121.540( 57) 6 180.169( 96) 0 19 19 H 4 1.069514( 18) 3 116.754( 58) 2 180.608( 97) 0 20 20 H 5 1.062917( 19) 4 117.385( 59) 3 180.505( 98) 0 21 21 H 7 1.098194( 20) 6 104.726( 60) 1 278.783( 99) 0 22 22 H 9 1.089382( 21) 8 105.984( 61) 7 190.293(100) 0 23 23 H 9 1.086181( 22) 8 114.265( 62) 7 73.490(101) 0 24 24 H 9 1.087853( 23) 8 113.998( 63) 7 306.728(102) 0 25 25 H 10 1.088671( 24) 8 108.976( 64) 7 182.866(103) 0 26 26 H 10 1.089168( 25) 8 110.331( 65) 7 65.842(104) 0 27 27 H 10 1.081506( 26) 8 115.310( 66) 7 303.520(105) 0 28 28 H 11 1.088256( 27) 8 109.182( 67) 7 182.955(106) 0 29 29 H 11 1.084015( 28) 8 114.239( 68) 7 63.003(107) 0 30 30 H 11 1.088596( 29) 8 111.178( 69) 7 300.848(108) 0 31 31 H 13 1.089448( 30) 12 107.025( 70) 7 178.417(109) 0 32 32 H 13 1.083211( 31) 12 115.249( 71) 7 59.541(110) 0 33 33 H 13 1.086488( 32) 12 112.080( 72) 7 295.172(111) 0 34 34 H 14 1.088789( 33) 12 108.747( 73) 7 172.354(112) 0 35 35 H 14 1.088925( 34) 12 110.278( 74) 7 55.551(113) 0 36 36 H 14 1.085324( 35) 12 116.541( 75) 7 293.092(114) 0 37 37 H 15 1.088910( 36) 12 108.934( 76) 7 167.415(115) 0 38 38 H 15 1.085409( 37) 12 114.977( 77) 7 47.017(116) 0 39 39 H 15 1.086082( 38) 12 111.163( 78) 7 284.994(117) 0 40 40 H 16 1.077635( 39) 3 108.791( 79) 2 5.908(118) 0 41 41 H 16 1.079342( 40) 3 109.018( 80) 2 246.173(119) 0 42 42 H 16 1.079066( 41) 3 108.982( 81) 2 125.341(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.366115 3 7 0 1.143365 0.000000 2.066606 4 6 0 2.315365 -0.012194 1.408645 5 6 0 2.367638 -0.013926 0.046254 6 6 0 1.195799 -0.001754 -0.731118 7 6 0 1.216372 -0.021259 -2.263690 8 14 0 -0.239300 0.883711 -3.213780 9 6 0 -1.948768 0.836467 -2.398240 10 6 0 -0.488127 -0.033390 -4.838374 11 6 0 0.157766 2.709040 -3.449262 12 14 0 2.946955 0.441473 -3.044836 13 6 0 2.893784 0.614731 -4.918292 14 6 0 4.168810 -0.973208 -2.745022 15 6 0 3.596057 2.061359 -2.325779 16 6 0 1.134178 0.018596 3.562007 17 1 0 -0.939312 -0.018310 -0.494260 18 1 0 -0.910850 -0.001355 1.925162 19 1 0 3.202634 -0.021853 2.005739 20 1 0 3.329329 -0.032169 -0.406085 21 1 0 1.064634 -1.075429 -2.531518 22 1 0 -2.647122 1.216099 -3.143179 23 1 0 -2.046931 1.481231 -1.529659 24 1 0 -2.290346 -0.164686 -2.144387 25 1 0 -1.257771 0.474335 -5.417226 26 1 0 -0.848903 -1.043864 -4.651105 27 1 0 0.389214 -0.107805 -5.466379 28 1 0 -0.685953 3.199242 -3.931072 29 1 0 1.031051 2.898980 -4.062765 30 1 0 0.311156 3.204790 -2.492316 31 1 0 3.894737 0.899230 -5.240861 32 1 0 2.213274 1.369420 -5.293390 33 1 0 2.661572 -0.326377 -5.409056 34 1 0 5.084160 -0.768047 -3.297746 35 1 0 3.767866 -1.907298 -3.135508 36 1 0 4.457930 -1.154125 -1.714679 37 1 0 4.642498 2.177134 -2.603776 38 1 0 3.539516 2.138084 -1.244563 39 1 0 3.063423 2.914041 -2.736644 40 1 0 0.116518 -0.074468 3.904068 41 1 0 1.551313 0.953231 3.904694 42 1 0 1.715914 -0.813735 3.926961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366115 0.000000 3 N 2.361809 1.340884 0.000000 4 C 2.710230 2.315788 1.344115 0.000000 5 C 2.368131 2.710708 2.362385 1.363395 0.000000 6 C 1.401596 2.414193 2.798216 2.414979 1.406294 7 C 2.569884 3.828250 4.330964 3.833264 2.580951 8 Si 3.341645 4.670508 5.529483 5.356843 4.269625 9 C 3.201395 4.320618 5.495071 5.778878 5.032900 10 C 4.863049 6.223751 7.095184 6.847282 5.658213 11 C 4.388758 5.527355 6.223753 5.971567 4.951436 12 Si 4.260337 5.323151 5.438260 4.520864 3.177709 13 C 5.739467 6.945909 7.227079 6.384179 5.031775 14 C 5.085396 5.935281 5.766474 4.648845 3.457697 15 C 4.752902 5.550758 5.436723 4.459341 3.382657 16 C 3.738262 2.471567 1.495545 2.456241 3.725990 17 H 1.061572 2.084140 3.300895 3.770147 3.350835 18 H 2.129765 1.068729 2.059078 3.267318 3.778748 19 H 3.778932 3.265955 2.060285 1.069514 2.129991 20 H 3.354157 3.771758 3.300557 2.078886 1.062917 21 H 2.949335 4.181093 4.722869 4.268452 3.077258 22 H 4.285525 5.368415 6.556565 6.845004 6.069041 23 H 2.953612 3.843108 5.030423 5.467502 4.920103 24 H 3.141847 4.194810 5.435987 5.818923 5.149607 25 H 5.581515 6.915251 7.873892 7.719878 6.575074 26 H 4.841804 6.165811 7.084237 6.913574 5.785507 27 H 5.481278 6.844420 7.571409 7.140389 5.857653 28 H 5.114588 6.226225 7.039439 6.916199 5.955501 29 H 5.096392 6.240184 6.781290 6.329355 5.211096 30 H 4.071748 5.025434 5.634449 5.439057 4.586239 31 H 6.591222 7.722029 7.859882 6.895001 5.578483 32 H 5.898633 7.150028 7.562378 6.843724 5.518086 33 H 6.037249 7.286524 7.635247 6.833712 5.472151 34 H 6.108495 6.941915 6.700450 5.512500 4.373846 35 H 5.259848 6.172455 6.130887 5.133274 3.958422 36 H 4.913784 5.540437 5.159115 3.955976 2.961463 37 H 5.750856 6.484808 6.228669 5.129155 4.122911 38 H 4.318392 4.890319 4.612677 3.627914 2.769595 39 H 5.036409 5.891420 5.937127 5.128925 4.098979 40 H 3.906516 2.541717 2.106235 3.326551 4.466982 41 H 4.308347 3.124036 2.110365 2.783178 4.060707 42 H 4.362058 3.188174 2.109715 2.709931 4.015510 6 7 8 9 10 6 C 0.000000 7 C 1.532834 0.000000 8 Si 3.001194 1.959750 0.000000 9 C 3.656530 3.282058 1.894629 0.000000 10 C 4.439162 3.087793 1.882099 2.973950 0.000000 11 C 3.976710 3.159235 1.882801 3.008099 3.141295 12 Si 2.935351 1.954284 3.221232 4.954009 3.904108 13 C 4.560223 3.203920 3.576860 5.463528 3.444382 14 C 3.719990 3.139232 4.806174 6.389048 5.191574 15 C 3.544096 3.162919 4.109180 5.678969 5.232749 16 C 4.293616 5.826413 6.967507 6.760030 8.555757 17 H 2.148272 2.788882 2.949482 2.318358 4.367508 18 H 3.390250 4.698079 5.257665 4.524491 6.776809 19 H 3.393844 4.708849 6.317462 6.831448 7.775843 20 H 2.158360 2.813432 4.632180 5.708022 5.849629 21 H 2.100338 1.098194 2.450297 3.571233 2.969596 22 H 4.697792 4.151041 2.431682 1.089382 3.015986 23 H 3.654068 3.666800 2.541815 1.086181 3.958730 24 H 3.765246 3.511676 2.539592 1.087853 3.243886 25 H 5.310957 4.038785 2.461716 3.118155 1.088671 26 H 4.542367 3.318257 2.480537 3.133807 1.089168 27 H 4.804635 3.308912 2.540146 3.971309 1.081506 28 H 4.901742 4.095196 2.464892 3.086581 3.363367 29 H 4.420551 3.434940 2.529007 3.987972 3.392383 30 H 3.763819 3.358434 2.492171 3.274913 4.077824 31 H 5.332337 4.109074 4.604298 6.498537 4.499030 32 H 4.871313 3.479495 3.252047 5.097894 3.077739 33 H 4.912940 3.474914 3.833877 5.627829 3.214362 34 H 4.721666 4.072683 5.574458 7.269502 5.827833 35 H 4.003462 3.290491 4.883977 6.383707 4.952248 36 H 3.596783 3.477427 5.335171 6.743552 5.956257 37 H 4.487108 4.084964 5.086944 6.729370 6.016906 38 H 3.214894 3.331423 4.441927 5.757294 5.818306 39 H 4.001502 3.500182 3.906133 5.436257 5.071304 40 H 4.759736 6.265281 7.190860 6.694348 8.763423 41 H 4.746487 6.253861 7.340558 7.210490 9.031832 42 H 4.756841 6.261128 7.595680 7.494079 9.071816 11 12 13 14 15 11 C 0.000000 12 Si 3.617319 0.000000 13 C 3.745660 1.882202 0.000000 14 C 5.490299 1.893183 2.978312 0.000000 15 C 3.674717 1.887434 3.050745 3.116474 0.000000 16 C 7.572963 6.864063 8.681421 7.069037 6.700729 17 H 4.168220 4.671178 5.887735 5.663097 5.314984 18 H 6.113315 6.307110 7.854149 6.968361 6.529740 19 H 6.818066 5.078223 6.960088 4.940476 4.822510 20 H 5.180151 2.708053 4.579104 2.657237 2.852934 21 H 3.998359 2.471360 3.449510 3.113188 4.036072 22 H 3.192171 5.648311 5.849300 7.169974 6.352943 23 H 3.170659 5.321255 6.053455 6.792408 5.728321 24 H 3.994278 5.348603 5.931040 6.537213 6.295865 25 H 3.297049 4.827942 4.183784 6.219632 5.969533 26 H 4.067198 4.381194 4.102442 5.368015 5.899764 27 H 3.472312 3.564774 2.663705 4.737092 4.985226 28 H 1.088256 4.646366 4.524247 6.510359 4.712467 29 H 1.084015 3.278141 3.069119 5.155174 3.209047 30 H 1.088596 3.858579 4.389047 5.692190 3.482204 31 H 4.522189 2.435232 1.089448 3.132148 3.152373 32 H 3.069284 2.540741 1.083211 3.975702 3.346279 33 H 4.395861 2.502114 1.086488 3.128455 4.010130 34 H 6.031787 2.468714 3.055486 1.088789 3.341364 35 H 5.868717 2.489747 3.209824 1.088925 4.054062 36 H 6.035249 2.568715 3.979767 1.085324 3.384613 37 H 4.594626 2.466155 3.294858 3.188885 1.088910 38 H 4.077121 2.543737 4.029126 3.511058 1.085409 39 H 2.998782 2.494422 3.174144 4.041368 1.086082 40 H 7.862638 7.520959 9.274817 7.838316 7.448486 41 H 7.688011 7.106735 8.930952 7.401432 6.650393 42 H 8.321444 7.190060 9.036946 7.110379 7.134274 16 17 18 19 20 16 C 0.000000 17 H 4.555658 0.000000 18 H 2.619503 2.419649 0.000000 19 H 2.588845 4.837946 4.114324 0.000000 20 H 4.535088 4.269573 4.838882 2.415171 0.000000 21 H 6.191347 3.046920 4.991810 5.125209 3.276385 22 H 7.790492 3.384842 5.494080 7.890724 6.690876 23 H 6.179305 2.132486 3.927407 6.505092 5.697101 24 H 6.657619 2.137671 4.300106 6.885983 5.883876 25 H 9.303533 4.957793 7.365955 8.674204 6.812456 26 H 8.515670 4.282440 6.658674 7.859582 6.041634 27 H 9.059951 5.147326 7.505756 7.984689 5.852911 28 H 8.341200 4.714712 6.677565 7.793734 6.244200 29 H 8.151343 5.012698 6.930959 7.076283 5.219677 30 H 6.890865 3.993028 5.593458 6.245347 4.892814 31 H 9.267507 6.836675 8.675056 7.337616 4.956031 32 H 9.022595 5.907304 7.984151 7.496116 5.205361 33 H 9.106696 6.100532 8.164471 7.440744 5.055905 34 H 7.954708 6.686094 7.987911 5.676609 3.461597 35 H 7.449972 5.718565 7.150760 5.505162 3.340385 36 H 6.345551 5.648869 6.587952 4.086480 2.060326 37 H 7.415152 6.358194 7.489777 5.306259 3.381609 38 H 5.777629 5.027215 5.867718 3.917050 2.336070 39 H 7.195735 5.445077 6.784307 5.579341 3.765948 40 H 1.077635 4.523629 2.230896 3.623608 5.375998 41 H 1.079342 5.147611 3.300307 2.698830 4.766044 42 H 1.079066 5.218249 3.401036 2.555095 4.689269 21 22 23 24 25 21 H 0.000000 22 H 4.404812 0.000000 23 H 4.149948 1.741829 0.000000 24 H 3.497887 1.741104 1.773749 0.000000 25 H 4.015301 2.766189 4.092650 3.490850 0.000000 26 H 2.855743 3.258046 4.189845 3.022308 1.749012 27 H 3.163210 4.045902 4.894651 4.268361 1.747531 28 H 4.826606 2.898244 3.251247 4.133078 3.156065 29 H 4.259316 4.148094 4.230911 4.908961 3.598912 30 H 4.346210 3.623523 3.075375 4.271092 4.297908 31 H 4.387403 6.877252 7.029592 6.998237 5.173004 32 H 3.863237 5.316988 5.685729 5.705461 3.586734 33 H 3.375132 5.974585 6.362953 5.933439 4.000307 34 H 4.103435 7.983323 7.683608 7.488499 6.801161 35 H 2.892105 7.134966 6.919012 6.381296 6.011275 36 H 3.491114 7.624982 7.020865 6.833950 7.002140 37 H 4.835856 7.372456 6.810761 7.332086 6.754864 38 H 4.255345 6.536764 5.632151 6.332434 6.572148 39 H 4.466890 5.971483 5.442929 6.204206 5.640071 40 H 6.581612 7.678994 6.051950 6.510372 9.438028 41 H 6.765881 8.207829 6.538986 7.252548 9.747742 42 H 6.496507 8.552379 7.014312 7.302920 9.890184 26 27 28 29 30 26 H 0.000000 27 H 1.753229 0.000000 28 H 4.306849 3.801278 0.000000 29 H 4.407538 3.379770 1.748028 0.000000 30 H 4.904810 4.452464 1.750508 1.754446 0.000000 31 H 5.159995 3.654267 5.290399 3.686138 5.070716 32 H 3.951379 2.353574 3.689129 2.291646 3.851318 33 H 3.662337 2.283565 5.081372 3.856686 5.147909 34 H 6.091707 5.213579 7.030980 5.519062 6.262086 35 H 4.935292 4.481788 6.822475 5.608054 6.204513 36 H 6.066073 5.632450 7.093922 5.803850 6.066349 37 H 6.687441 5.613008 5.585589 3.961346 4.452979 38 H 6.402151 5.726443 5.118395 3.848847 3.621748 39 H 5.885275 4.871797 3.945354 2.426801 2.778346 40 H 8.663876 9.374473 8.529394 8.552671 7.190628 41 H 9.107750 9.502278 8.452760 8.218091 6.894145 42 H 8.956252 9.512797 9.144487 8.836799 7.702532 31 32 33 34 35 31 H 0.000000 32 H 1.746756 0.000000 33 H 1.746739 1.757862 0.000000 34 H 2.823161 4.097969 3.243707 0.000000 35 H 3.510728 4.220201 2.981983 1.748384 0.000000 36 H 4.119152 4.920765 4.190524 1.745658 1.749918 37 H 3.024302 3.713159 4.249851 3.057900 4.210737 38 H 4.198968 4.329291 4.918064 3.879057 4.471346 39 H 3.319887 3.105730 4.219429 4.237450 4.888828 40 H 9.942472 9.543292 9.657900 8.776368 8.139240 41 H 9.441172 9.231260 9.466574 8.204813 7.915818 42 H 9.577603 9.488330 9.396436 7.971421 7.435378 36 37 38 39 40 36 H 0.000000 37 H 3.452802 0.000000 38 H 3.450092 1.750872 0.000000 39 H 4.420298 1.747616 1.747878 0.000000 40 H 7.182189 8.240524 6.566635 7.855857 0.000000 41 H 6.668338 7.308457 5.645501 7.087921 1.764880 42 H 6.281928 7.756334 6.227634 7.753433 1.762131 41 42 41 H 0.000000 42 H 1.774756 0.000000 Interatomic angles: C1-C2-N3=121.494 C2-N3-C4=119.1948 N3-C4-C5=121.5064 C2-C1-C6=121.4418 C1-C6-C7=122.209 C6-C7-Si8=117.9612 C7-Si8-C9=116.7434 C7-Si8-C10=106.9574 C9-Si8-C10=103.8935 C7-Si8-C11=110.5895 C9-Si8-C11=105.5626 C10-Si8-C11=113.0992 C6-C7-Si12=114.1115 Si8-C7-Si12=110.7714 C7-Si12-C13=113.243 C7-Si12-C14=109.3469 C13-Si12-C14=104.1609 C7-Si12-C15=110.8228 C13-Si12-C15=108.054 C14-Si12-C15=111.0411 C2-N3-C16=121.1394 C4-N3-C16=119.6654 C2-C1-H17=117.7486 C6-C1-H17=120.7985 C1-C2-H18=121.5401 N3-C2-H18=116.9658 N3-C4-H19=116.7542 C5-C4-H19=121.7393 C4-C5-H20=117.3846 C6-C7-H21=104.7261 Si8-C7-H21=102.8502 Si12-C7-H21=104.6053 Si8-C9-H22=105.9839 Si8-C9-H23=114.2648 H22-C9-H23=106.3813 Si8-C9-H24=113.9977 H22-C9-H24=106.2002 H23-C9-H24=109.3487 Si8-C10-H25=108.976 Si8-C10-H26=110.3313 H25-C10-H26=106.8533 Si8-C10-H27=115.3095 H25-C10-H27=107.268 H26-C10-H27=107.7409 Si8-C11-H28=109.1819 Si8-C11-H29=114.2393 H28-C11-H29=107.1625 Si8-C11-H30=111.1783 H28-C11-H30=107.0558 H29-C11-H30=107.7101 Si12-C13-H31=107.0252 Si12-C13-H32=115.2491 H31-C13-H32=107.0217 Si12-C13-H33=112.0801 H31-C13-H33=106.7875 H32-C13-H33=108.2282 Si12-C14-H34=108.747 Si12-C14-H35=110.2778 H34-C14-H35=106.8068 Si12-C14-H36=116.5406 H34-C14-H36=106.8212 H35-C14-H36=107.1891 Si12-C15-H37=108.9343 Si12-C15-H38=114.9768 H37-C15-H38=107.2689 Si12-C15-H39=111.1635 H37-C15-H39=106.9321 H38-C15-H39=107.2052 N3-C16-H40=108.7909 N3-C16-H41=109.0176 H40-C16-H41=109.8138 N3-C16-H42=108.9824 H40-C16-H42=109.581 H41-C16-H42=110.6218 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.721314 1.213276 -0.393515 2 6 0 -3.075432 1.198715 -0.213454 3 7 0 -3.740078 0.055860 0.010369 4 6 0 -3.059039 -1.102385 0.046428 5 6 0 -1.707479 -1.139977 -0.128835 6 6 0 -0.965788 0.033403 -0.354082 7 6 0 0.551331 0.027018 -0.572921 8 14 0 1.572611 1.588925 0.025457 9 6 0 0.713712 3.272230 -0.110167 10 6 0 3.057566 1.745645 -1.120250 11 6 0 2.053009 1.411469 1.837270 12 14 0 1.430559 -1.628834 -0.021253 13 6 0 3.308647 -1.535722 -0.103712 14 6 0 0.981683 -3.011474 -1.234083 15 6 0 0.944708 -2.090865 1.743084 16 6 0 -5.220174 0.051228 0.224722 17 1 0 -1.258162 2.149154 -0.584717 18 1 0 -3.653400 2.097094 -0.245858 19 1 0 -3.629098 -1.990964 0.217661 20 1 0 -1.236502 -2.092281 -0.095816 21 1 0 0.676182 0.056772 -1.663589 22 1 0 1.483195 4.018230 0.085109 23 1 0 -0.066191 3.436159 0.627849 24 1 0 0.323408 3.491164 -1.101709 25 1 0 3.677178 2.575708 -0.785163 26 1 0 2.731553 1.983259 -2.131953 27 1 0 3.693192 0.872379 -1.175392 28 1 0 2.572236 2.311998 2.159375 29 1 0 2.708432 0.573117 2.043853 30 1 0 1.172729 1.307161 2.469147 31 1 0 3.691266 -2.492850 0.249001 32 1 0 3.760630 -0.767345 0.511638 33 1 0 3.667047 -1.410405 -1.121701 34 1 0 1.579925 -3.890459 -0.999665 35 1 0 1.237212 -2.718846 -2.251350 36 1 0 -0.055562 -3.330803 -1.243155 37 1 0 1.262452 -3.113450 1.940780 38 1 0 -0.118533 -2.037233 1.954633 39 1 0 1.448691 -1.457446 2.467208 40 1 0 -5.597727 1.047216 0.061141 41 1 0 -5.427834 -0.256905 1.238089 42 1 0 -5.674735 -0.628073 -0.479769 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5637675 0.3009334 0.2261641 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1419.0588776195 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -1133.65631049 A.U. after 9 cycles Convg = 0.4440D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000042820 -0.003917720 0.000037082 2 6 0.000012653 -0.000014309 0.000002986 3 7 -0.000041521 0.000056174 -0.000006828 4 6 0.000006685 -0.000018888 -0.000003987 5 6 0.000006241 -0.000028828 0.000007866 6 6 0.000349031 0.004517123 -0.000041282 7 6 -0.001097626 0.001904245 -0.000098683 8 14 -0.000007262 0.000046415 -0.000008858 9 6 0.000007518 -0.000017793 0.000024434 10 6 0.000040148 -0.000016899 0.000000648 11 6 0.000001410 -0.000003617 -0.000007953 12 14 0.000734415 -0.002510535 0.000081391 13 6 0.000008839 0.000011545 -0.000007032 14 6 -0.000005625 0.000002282 0.000012123 15 6 -0.000029012 -0.000007075 -0.000014097 16 6 0.000003121 -0.000036925 0.000005414 17 1 -0.000020996 0.000036755 -0.000016935 18 1 0.000001075 0.000005738 -0.000007140 19 1 0.000002375 0.000004143 0.000002164 20 1 -0.000003637 -0.000005894 -0.000002635 21 1 0.000006052 -0.000008366 0.000016289 22 1 0.000007473 0.000005627 0.000000558 23 1 -0.000041410 -0.000020929 -0.000017142 24 1 0.000009418 -0.000006487 0.000011615 25 1 0.000000719 0.000007975 0.000008380 26 1 -0.000003239 -0.000003474 0.000008535 27 1 -0.000032550 0.000007228 -0.000007349 28 1 0.000001308 0.000002700 0.000002723 29 1 -0.000002566 0.000001629 -0.000001956 30 1 0.000001936 -0.000008232 0.000019466 31 1 -0.000002042 -0.000007254 0.000000273 32 1 0.000017363 -0.000000787 -0.000000818 33 1 0.000001293 -0.000004369 0.000007273 34 1 -0.000005654 0.000004107 -0.000001933 35 1 -0.000005609 -0.000000981 0.000004121 36 1 0.000014219 0.000009335 -0.000003615 37 1 -0.000004112 -0.000007486 -0.000011407 38 1 0.000023239 0.000004529 -0.000008981 39 1 -0.000012056 0.000003699 0.000011483 40 1 0.000003405 0.000020655 -0.000002002 41 1 -0.000001246 -0.000006976 0.000012494 42 1 0.000013407 0.000001917 -0.000006684 ------------------------------------------------------------------- Cartesian Forces: Max 0.004517123 RMS 0.000614598 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000002( 1) 3 N 2 -0.000006( 2) 1 -0.000008( 42) 4 C 3 0.000009( 3) 2 0.000022( 43) 1 -0.000198( 82) 0 5 C 4 -0.000005( 4) 3 0.000000( 44) 2 -0.000075( 83) 0 6 C 1 -0.000014( 5) 2 0.000007( 45) 3 -0.000234( 84) 0 7 C 6 -0.000017( 6) 1 -0.000069( 46) 2 -0.000153( 85) 0 8 Si 7 -0.000006( 7) 6 -0.000207( 47) 1 -0.000218( 86) 0 9 C 8 0.000025( 8) 7 -0.000078( 48) 6 -0.000153( 87) 0 10 C 8 -0.000007( 9) 7 0.000018( 49) 6 0.000041( 88) 0 11 C 8 -0.000008( 10) 7 -0.000052( 50) 6 -0.000050( 89) 0 12 Si 7 0.000031( 11) 6 -0.000114( 51) 1 0.008739( 90) 0 13 C 12 0.000000( 12) 7 0.000096( 52) 6 -0.000031( 91) 0 14 C 12 -0.000011( 13) 7 0.000024( 53) 6 -0.000062( 92) 0 15 C 12 -0.000022( 14) 7 0.000031( 54) 6 -0.000052( 93) 0 16 C 3 0.000009( 15) 2 0.000058( 55) 1 0.000061( 94) 0 17 H 1 0.000026( 16) 2 0.000011( 56) 3 0.000066( 95) 0 18 H 2 -0.000005( 17) 1 -0.000011( 57) 6 -0.000010( 96) 0 19 H 4 0.000003( 18) 3 -0.000001( 58) 2 -0.000008( 97) 0 20 H 5 -0.000002( 19) 4 0.000008( 59) 3 0.000011( 98) 0 21 H 7 0.000003( 20) 6 -0.000036( 60) 1 -0.000015( 99) 0 22 H 9 -0.000003( 21) 8 -0.000012( 61) 7 -0.000013( 100) 0 23 H 9 -0.000022( 22) 8 0.000089( 62) 7 0.000013( 101) 0 24 H 9 0.000006( 23) 8 -0.000013( 63) 7 0.000026( 102) 0 25 H 10 -0.000001( 24) 8 -0.000024( 64) 7 0.000003( 103) 0 26 H 10 0.000006( 25) 8 -0.000016( 65) 7 0.000003( 104) 0 27 H 10 -0.000023( 26) 8 0.000038( 66) 7 -0.000032( 105) 0 28 H 11 -0.000001( 27) 8 0.000006( 67) 7 0.000005( 106) 0 29 H 11 -0.000001( 28) 8 0.000004( 68) 7 0.000006( 107) 0 30 H 11 0.000014( 29) 8 -0.000033( 69) 7 0.000005( 108) 0 31 H 13 -0.000004( 30) 12 0.000001( 70) 7 0.000013( 109) 0 32 H 13 -0.000011( 31) 12 0.000011( 71) 7 0.000022( 110) 0 33 H 13 0.000000( 32) 12 -0.000017( 72) 7 -0.000004( 111) 0 34 H 14 -0.000003( 33) 12 -0.000013( 73) 7 -0.000003( 112) 0 35 H 14 0.000001( 34) 12 -0.000006( 74) 7 -0.000012( 113) 0 36 H 14 -0.000001( 35) 12 0.000005( 75) 7 -0.000032( 114) 0 37 H 15 -0.000002( 36) 12 -0.000025( 76) 7 0.000014( 115) 0 38 H 15 -0.000010( 37) 12 0.000029( 77) 7 0.000035( 116) 0 39 H 15 0.000004( 38) 12 0.000004( 78) 7 0.000031( 117) 0 40 H 16 -0.000006( 39) 3 0.000000( 79) 2 -0.000039( 118) 0 41 H 16 -0.000003( 40) 3 0.000029( 80) 2 -0.000004( 119) 0 42 H 16 0.000003( 41) 3 -0.000017( 81) 2 0.000023( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.008738945 RMS 0.000799471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 49 out of a maximum of 130 on scan point 7 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 36 38 37 39 40 41 42 43 44 45 46 48 47 49 Trust test= 2.04D+00 RLast= 2.35D-02 DXMaxT set to 7.04D-02 Eigenvalues --- -0.00033 0.00055 0.00131 0.00236 0.00440 Eigenvalues --- 0.00727 0.00929 0.02203 0.03579 0.03970 Eigenvalues --- 0.04206 0.07012 0.07563 0.07658 0.07770 Eigenvalues --- 0.07853 0.07996 0.08084 0.08110 0.08274 Eigenvalues --- 0.08456 0.08664 0.08731 0.09215 0.09537 Eigenvalues --- 0.09718 0.10653 0.12982 0.13292 0.15750 Eigenvalues --- 0.16807 0.17564 0.17817 0.18320 0.18498 Eigenvalues --- 0.18678 0.19305 0.19601 0.19872 0.20120 Eigenvalues --- 0.20489 0.20591 0.21249 0.21778 0.22212 Eigenvalues --- 0.23056 0.24296 0.26089 0.26859 0.28278 Eigenvalues --- 0.29930 0.30114 0.30201 0.30621 0.31108 Eigenvalues --- 0.31433 0.31472 0.31731 0.32287 0.32450 Eigenvalues --- 0.32590 0.32838 0.33142 0.33581 0.33737 Eigenvalues --- 0.33809 0.34110 0.34235 0.34449 0.35102 Eigenvalues --- 0.35135 0.35684 0.36251 0.36404 0.37613 Eigenvalues --- 0.37689 0.38329 0.38332 0.38355 0.38404 Eigenvalues --- 0.38439 0.38498 0.38519 0.38540 0.38576 Eigenvalues --- 0.38617 0.38755 0.38963 0.39179 0.39289 Eigenvalues --- 0.39435 0.39515 0.39794 0.40000 0.40470 Eigenvalues --- 0.40724 0.41039 0.41191 0.41253 0.41318 Eigenvalues --- 0.41617 0.43881 0.44686 0.45834 0.47268 Eigenvalues --- 0.48458 0.49103 0.49806 0.51847 0.56233 Eigenvalues --- 0.57959 0.60166 0.61841 0.75973 0.83891 Eigenvalues --- 0.95201 2.11756 3.46845 24.160081000.00000 RFO step: Lambda=-3.35626160D-04. Quartic linear search produced a step of 0.32286. Maximum step size ( 0.070) exceeded in Quadratic search. -- Step size scaled by 0.009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.58158 0.00000 -0.00003 0.00010 0.00007 2.58165 r2 2.53390 -0.00001 0.00004 -0.00015 -0.00011 2.53379 r3 2.54001 0.00001 -0.00005 0.00017 0.00012 2.54013 r4 2.57644 -0.00001 0.00003 -0.00010 -0.00007 2.57637 r5 2.64863 -0.00001 0.00004 -0.00014 -0.00010 2.64854 r6 2.89664 -0.00002 0.00004 -0.00005 0.00000 2.89663 r7 3.70339 -0.00001 0.00002 -0.00013 -0.00012 3.70327 r8 3.58033 0.00002 0.00001 0.00007 0.00008 3.58041 r9 3.55665 -0.00001 -0.00003 0.00003 0.00000 3.55665 r10 3.55798 -0.00001 -0.00001 -0.00002 -0.00003 3.55795 r11 3.69306 0.00003 -0.00001 -0.00007 -0.00008 3.69298 r12 3.55685 0.00000 -0.00001 -0.00002 -0.00003 3.55682 r13 3.57760 -0.00001 0.00002 0.00001 0.00003 3.57763 r14 3.56673 -0.00002 -0.00002 0.00008 0.00007 3.56680 r15 2.82617 0.00001 0.00000 0.00001 0.00001 2.82618 r16 2.00608 0.00003 -0.00003 0.00009 0.00007 2.00615 r17 2.01961 0.00000 0.00001 -0.00003 -0.00002 2.01959 r18 2.02109 0.00000 -0.00001 0.00004 0.00003 2.02112 r19 2.00862 0.00000 -0.00002 0.00007 0.00005 2.00867 r20 2.07529 0.00000 0.00002 -0.00008 -0.00006 2.07523 r21 2.05863 0.00000 0.00000 -0.00001 -0.00001 2.05862 r22 2.05258 -0.00002 -0.00001 0.00000 -0.00001 2.05258 r23 2.05574 0.00001 0.00001 0.00000 0.00001 2.05575 r24 2.05729 0.00000 0.00002 -0.00002 -0.00001 2.05728 r25 2.05823 0.00001 0.00001 -0.00001 0.00000 2.05823 r26 2.04375 -0.00002 -0.00003 0.00002 -0.00001 2.04374 r27 2.05650 0.00000 0.00000 0.00000 0.00000 2.05650 r28 2.04849 0.00000 0.00002 -0.00002 0.00000 2.04850 r29 2.05715 0.00001 0.00000 0.00000 0.00000 2.05715 r30 2.05876 0.00000 -0.00001 0.00000 -0.00001 2.05875 r31 2.04697 -0.00001 0.00001 -0.00002 -0.00001 2.04696 r32 2.05316 0.00000 0.00000 0.00001 0.00001 2.05318 r33 2.05751 0.00000 0.00000 -0.00002 -0.00002 2.05749 r34 2.05777 0.00000 0.00000 -0.00001 -0.00001 2.05776 r35 2.05097 0.00000 0.00000 0.00008 0.00007 2.05104 r36 2.05774 0.00000 0.00000 -0.00002 -0.00002 2.05772 r37 2.05113 -0.00001 0.00002 0.00001 0.00003 2.05115 r38 2.05240 0.00000 0.00000 0.00003 0.00003 2.05243 r39 2.03644 -0.00001 0.00001 -0.00007 -0.00006 2.03637 r40 2.03966 0.00000 -0.00002 -0.00004 -0.00006 2.03961 r41 2.03914 0.00000 0.00000 0.00011 0.00011 2.03925 a1 2.12047 -0.00001 0.00000 -0.00001 -0.00001 2.12046 a2 2.08034 0.00002 -0.00001 0.00003 0.00003 2.08037 a3 2.12069 0.00000 0.00000 -0.00001 -0.00001 2.12068 a4 2.11956 0.00001 0.00001 -0.00005 -0.00004 2.11952 a5 2.13295 -0.00007 0.00003 -0.00008 -0.00005 2.13290 a6 2.05881 -0.00021 0.00032 -0.00112 -0.00080 2.05802 a7 2.03756 -0.00008 0.00015 -0.00082 -0.00066 2.03689 a8 1.86676 0.00002 0.00019 -0.00007 0.00012 1.86687 a9 1.93015 -0.00005 -0.00014 0.00015 0.00000 1.93015 a10 1.99162 -0.00011 0.00009 -0.00054 -0.00046 1.99116 a11 1.97646 0.00010 -0.00017 0.00008 -0.00009 1.97637 a12 1.90846 0.00002 0.00019 -0.00055 -0.00037 1.90810 a13 1.93422 0.00003 -0.00008 -0.00001 -0.00009 1.93413 a14 2.11428 0.00006 -0.00015 0.00056 0.00041 2.11469 a15 2.05510 0.00001 0.00000 0.00001 0.00001 2.05511 a16 2.12127 -0.00001 0.00003 -0.00009 -0.00006 2.12122 a17 2.03775 0.00000 0.00003 -0.00011 -0.00008 2.03767 a18 2.04875 0.00001 -0.00002 0.00009 0.00007 2.04882 a19 1.82782 -0.00004 -0.00010 0.00031 0.00021 1.82803 a20 1.84977 -0.00001 -0.00001 0.00001 0.00000 1.84977 a21 1.99430 0.00009 0.00008 -0.00004 0.00004 1.99434 a22 1.98964 -0.00001 -0.00007 0.00007 0.00000 1.98963 a23 1.90199 -0.00002 -0.00023 0.00001 -0.00021 1.90178 a24 1.92564 -0.00002 0.00003 0.00022 0.00025 1.92589 a25 2.01253 0.00004 0.00018 -0.00021 -0.00003 2.01250 a26 1.90558 0.00001 0.00007 0.00002 0.00009 1.90568 a27 1.99385 0.00000 -0.00011 0.00011 0.00000 1.99385 a28 1.94043 -0.00003 0.00003 -0.00012 -0.00009 1.94034 a29 1.86794 0.00000 0.00000 0.00000 0.00000 1.86794 a30 2.01148 0.00001 -0.00005 0.00001 -0.00005 2.01143 a31 1.95617 -0.00002 0.00001 -0.00003 -0.00001 1.95615 a32 1.89799 -0.00001 -0.00014 0.00018 0.00004 1.89803 a33 1.92471 -0.00001 0.00020 0.00016 0.00036 1.92507 a34 2.03402 0.00000 -0.00004 -0.00042 -0.00046 2.03356 a35 1.90126 -0.00003 0.00003 0.00016 0.00019 1.90145 a36 2.00672 0.00003 -0.00012 -0.00040 -0.00052 2.00620 a37 1.94017 0.00000 0.00007 0.00024 0.00032 1.94049 a38 1.89876 0.00000 0.00001 -0.00009 -0.00007 1.89868 a39 1.90272 0.00003 -0.00002 -0.00002 -0.00004 1.90268 a40 1.90210 -0.00002 0.00000 0.00010 0.00010 1.90221 d1 -0.01039 -0.00020 -0.00003 0.00000 -0.00003 -0.01042 d2 0.00914 -0.00008 -0.00003 0.00020 0.00018 0.00932 d3 0.00147 -0.00023 0.00009 -0.00027 -0.00017 0.00129 d4 3.12658 -0.00015 0.00003 0.00018 0.00021 3.12679 d6 5.68802 -0.00015 0.00012 -0.00133 -0.00121 5.68681 d7 3.66747 0.00004 0.00018 -0.00131 -0.00113 3.66634 d8 1.51108 -0.00005 0.00023 -0.00149 -0.00126 1.50982 d10 3.26378 -0.00003 -0.00005 -0.00056 -0.00061 3.26317 d11 1.24517 -0.00006 -0.00010 -0.00056 -0.00066 1.24451 d12 5.38635 -0.00005 -0.00015 -0.00020 -0.00035 5.38600 d13 3.12706 0.00006 0.00052 0.00271 0.00324 3.13030 d14 3.12210 0.00007 0.00004 0.00026 0.00030 3.12240 d15 3.14455 -0.00001 0.00001 -0.00012 -0.00011 3.14444 d16 3.15220 -0.00001 -0.00003 0.00002 -0.00001 3.15219 d17 3.15040 0.00001 -0.00004 -0.00033 -0.00037 3.15003 d18 4.86569 -0.00001 -0.00025 0.00002 -0.00023 4.86546 d19 3.32124 -0.00001 -0.00009 0.00092 0.00082 3.32206 d20 1.28264 0.00001 -0.00009 0.00097 0.00089 1.28353 d21 5.35342 0.00003 -0.00013 0.00101 0.00088 5.35430 d22 3.19162 0.00000 -0.00008 -0.00722 -0.00730 3.18432 d23 1.14917 0.00000 0.00007 -0.00744 -0.00736 1.14180 d24 5.29742 -0.00003 -0.00016 -0.00744 -0.00761 5.28981 d25 3.19317 0.00000 0.00048 -0.00064 -0.00016 3.19301 d26 1.09962 0.00001 0.00050 -0.00075 -0.00025 1.09936 d27 5.25079 0.00001 0.00059 -0.00084 -0.00025 5.25054 d28 3.11396 0.00001 -0.00020 0.00285 0.00266 3.11661 d29 1.03919 0.00002 -0.00014 0.00282 0.00267 1.04187 d30 5.15172 0.00000 -0.00016 0.00281 0.00266 5.15438 d31 3.00814 0.00000 -0.00276 -0.00253 -0.00529 3.00285 d32 0.96955 -0.00001 -0.00279 -0.00284 -0.00563 0.96393 d33 5.11542 -0.00003 -0.00301 -0.00268 -0.00570 5.10972 d34 2.92195 0.00001 0.00201 0.00547 0.00748 2.92942 d35 0.82059 0.00003 0.00211 0.00561 0.00772 0.82831 d36 4.97409 0.00003 0.00209 0.00570 0.00779 4.98188 d37 0.10312 -0.00004 -0.00253 -0.04003 -0.04257 0.06055 d38 4.29653 0.00000 -0.00246 -0.03907 -0.04153 4.25500 d39 2.18762 0.00002 -0.00238 -0.03936 -0.04174 2.14588 d5 6.84786 -0.00022 -0.00011 -0.00013 -0.00024 6.84761 d9 2.87979 0.00874 0.00000 0.00000 0.00000 2.87979 Item Value Threshold Converged? Maximum Force 0.000234 0.002500 YES RMS Force 0.000053 0.001667 YES Maximum Displacement 0.042565 0.010000 NO RMS Displacement 0.006925 0.006667 NO Predicted change in Energy=-3.624254D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.366152( 1) 3 3 N 2 1.340826( 2) 1 121.494( 42) 4 4 C 3 1.344177( 3) 2 119.196( 43) 1 -0.597( 82) 0 5 5 C 4 1.363357( 4) 3 121.506( 44) 2 0.534( 83) 0 6 6 C 1 1.401546( 5) 2 121.440( 45) 3 0.074( 84) 0 7 7 C 6 1.532832( 6) 1 122.206( 46) 2 179.152( 85) 0 8 8 Si 7 1.959688( 7) 6 117.916( 47) 1 392.339( 86) 0 9 9 C 8 1.894671( 8) 7 116.705( 48) 6 325.830( 87) 0 10 10 C 8 1.882097( 9) 7 106.964( 49) 6 210.066( 88) 0 11 11 C 8 1.882786( 10) 7 110.590( 50) 6 86.506( 89) 0 12 12 Si 7 1.954240( 11) 6 114.085( 51) 1 165.000( 90) 0 13 13 C 12 1.882187( 12) 7 113.238( 52) 6 186.966( 91) 0 14 14 C 12 1.893198( 13) 7 109.326( 53) 6 71.305( 92) 0 15 15 C 12 1.887470( 14) 7 110.817( 54) 6 308.595( 93) 0 16 16 C 3 1.495552( 15) 2 121.163( 55) 1 179.353( 94) 0 17 17 H 1 1.061607( 16) 2 117.749( 56) 3 178.901( 95) 0 18 18 H 2 1.068720( 17) 1 121.537( 57) 6 180.163( 96) 0 19 19 H 4 1.069528( 18) 3 116.750( 58) 2 180.607( 97) 0 20 20 H 5 1.062942( 19) 4 117.389( 59) 3 180.483( 98) 0 21 21 H 7 1.098164( 20) 6 104.738( 60) 1 278.770( 99) 0 22 22 H 9 1.089376( 21) 8 105.984( 61) 7 190.340(100) 0 23 23 H 9 1.086176( 22) 8 114.267( 62) 7 73.541(101) 0 24 24 H 9 1.087856( 23) 8 113.998( 63) 7 306.779(102) 0 25 25 H 10 1.088667( 24) 8 108.964( 64) 7 182.448(103) 0 26 26 H 10 1.089170( 25) 8 110.345( 65) 7 65.421(104) 0 27 27 H 10 1.081503( 26) 8 115.308( 66) 7 303.084(105) 0 28 28 H 11 1.088255( 27) 8 109.187( 67) 7 182.946(106) 0 29 29 H 11 1.084018( 28) 8 114.239( 68) 7 62.989(107) 0 30 30 H 11 1.088596( 29) 8 111.173( 69) 7 300.834(108) 0 31 31 H 13 1.089444( 30) 12 107.025( 70) 7 178.569(109) 0 32 32 H 13 1.083204( 31) 12 115.246( 71) 7 59.695(110) 0 33 33 H 13 1.086494( 32) 12 112.079( 72) 7 295.324(111) 0 34 34 H 14 1.088777( 33) 12 108.749( 73) 7 172.051(112) 0 35 35 H 14 1.088919( 34) 12 110.298( 74) 7 55.229(113) 0 36 36 H 14 1.085364( 35) 12 116.514( 75) 7 292.765(114) 0 37 37 H 15 1.088897( 36) 12 108.945( 76) 7 167.843(115) 0 38 38 H 15 1.085424( 37) 12 114.947( 77) 7 47.459(116) 0 39 39 H 15 1.086097( 38) 12 111.182( 78) 7 285.441(117) 0 40 40 H 16 1.077602( 39) 3 108.787( 79) 2 3.469(118) 0 41 41 H 16 1.079313( 40) 3 109.015( 80) 2 243.793(119) 0 42 42 H 16 1.079126( 41) 3 108.988( 81) 2 122.950(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.366152 3 7 0 1.143321 0.000000 2.066603 4 6 0 2.315389 -0.012231 1.408637 5 6 0 2.367679 -0.013796 0.046283 6 6 0 1.195784 -0.001547 -0.731047 7 6 0 1.216338 -0.020771 -2.263621 8 14 0 -0.240217 0.884300 -3.212131 9 6 0 -1.949099 0.833648 -2.395468 10 6 0 -0.488706 -0.030538 -4.838051 11 6 0 0.155144 2.710338 -3.444848 12 14 0 2.947185 0.442307 -3.043864 13 6 0 2.894868 0.615070 -4.917375 14 6 0 4.168847 -0.972255 -2.742607 15 6 0 3.595453 2.062374 -2.324368 16 6 0 1.134730 0.014450 3.562061 17 1 0 -0.939342 -0.018027 -0.494289 18 1 0 -0.910874 -0.001415 1.925141 19 1 0 3.202611 -0.021876 2.005826 20 1 0 3.329371 -0.031729 -0.406123 21 1 0 1.064919 -1.074853 -2.531851 22 1 0 -2.648543 1.212847 -3.139595 23 1 0 -2.047749 1.477510 -1.526280 24 1 0 -2.288914 -0.168265 -2.142235 25 1 0 -1.264150 0.473284 -5.412546 26 1 0 -0.841533 -1.044077 -4.652196 27 1 0 0.386684 -0.096895 -5.469666 28 1 0 -0.688963 3.200562 -3.925955 29 1 0 1.028333 2.902017 -4.057949 30 1 0 0.307918 3.204724 -2.487098 31 1 0 3.896554 0.897133 -5.239793 32 1 0 2.216205 1.371231 -5.292831 33 1 0 2.660585 -0.325669 -5.407876 34 1 0 5.082592 -0.769992 -3.299019 35 1 0 3.766064 -1.907730 -3.127832 36 1 0 4.461148 -1.148881 -1.712374 37 1 0 4.639876 2.182323 -2.608077 38 1 0 3.545004 2.135495 -1.242585 39 1 0 3.057740 2.914653 -2.729449 40 1 0 0.114083 -0.037981 3.903761 41 1 0 1.588720 0.930680 3.907503 42 1 0 1.682648 -0.841615 3.924624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366152 0.000000 3 N 2.361786 1.340826 0.000000 4 C 2.710246 2.315811 1.344177 0.000000 5 C 2.368172 2.710747 2.362400 1.363357 0.000000 6 C 1.401546 2.414156 2.798143 2.414928 1.406318 7 C 2.569803 3.828206 4.330889 3.833205 2.580948 8 Si 3.340281 4.669086 5.528219 5.355967 4.269071 9 C 3.198784 4.317840 5.492550 5.776900 5.031390 10 C 4.862767 6.223496 7.094977 6.847217 5.658262 11 C 4.385998 5.524104 6.220813 5.969535 4.950173 12 Si 4.259888 5.322572 5.437503 4.520015 3.176927 13 C 5.739263 6.945594 7.226491 6.383394 5.031034 14 C 5.083941 5.933503 5.764337 4.646480 3.455540 15 C 4.752195 5.549830 5.435712 4.458461 3.381996 16 C 3.738462 2.471808 1.495552 2.455993 3.725809 17 H 1.061607 2.084210 3.300906 3.770203 3.350914 18 H 2.129756 1.068720 2.059061 3.267364 3.778779 19 H 3.778959 3.265942 2.060302 1.069528 2.130019 20 H 3.354200 3.771827 3.300635 2.078916 1.062942 21 H 2.949514 4.181362 4.723054 4.268522 3.077305 22 H 4.282853 5.365402 6.553910 6.843087 6.067698 23 H 2.950567 3.839593 5.027403 5.465349 4.918634 24 H 3.139524 4.192400 5.433495 5.816583 5.147556 25 H 5.578326 6.911788 7.871314 7.718637 6.574667 26 H 4.841612 6.165938 7.083220 6.911191 5.782407 27 H 5.484173 6.847431 7.574776 7.144096 5.861479 28 H 5.111887 6.222914 7.036449 6.914191 5.954312 29 H 5.093734 6.236990 6.778279 6.327157 5.209658 30 H 4.068258 5.021215 5.630661 5.436496 4.584703 31 H 6.591161 7.721819 7.859298 6.894102 5.577621 32 H 5.899653 7.150797 7.562581 6.843499 5.517915 33 H 6.035718 7.285069 7.633871 6.832441 5.470915 34 H 6.108122 6.941862 6.700794 5.513042 4.374201 35 H 5.254142 6.165920 6.123755 5.126102 3.951895 36 H 4.914671 5.540676 5.158349 3.954360 2.960389 37 H 5.752656 6.487332 6.232260 5.133546 4.126917 38 H 4.321042 4.892126 4.612932 3.626797 2.768885 39 H 5.029400 5.883785 5.929782 5.122645 4.093493 40 H 3.905612 2.540456 2.106163 3.327469 4.467596 41 H 4.319581 3.138258 2.110322 2.767935 4.050658 42 H 4.352274 3.175751 2.109841 2.723679 4.024435 6 7 8 9 10 6 C 0.000000 7 C 1.532832 0.000000 8 Si 3.000433 1.959688 0.000000 9 C 3.654878 3.281372 1.894671 0.000000 10 C 4.439124 3.087873 1.882097 2.974185 0.000000 11 C 3.975168 3.159175 1.882786 3.008488 3.141331 12 Si 2.934882 1.954240 3.222298 4.954509 3.904873 13 C 4.559873 3.203774 3.578980 5.465510 3.445529 14 C 3.718568 3.138799 4.806984 6.388353 5.193314 15 C 3.543565 3.162811 4.109544 5.679514 5.232518 16 C 4.293572 5.826359 6.966835 6.758197 8.555667 17 H 2.148276 2.788816 2.947818 2.315046 4.367092 18 H 3.390184 4.697992 5.256028 4.521383 6.776417 19 H 3.393853 4.708869 6.316747 6.829598 7.775895 20 H 2.158398 2.813419 4.631927 5.706892 5.849760 21 H 2.100478 1.098164 2.450396 3.570053 2.970337 22 H 4.696243 4.150476 2.431715 1.089376 3.015901 23 H 3.652466 3.666440 2.541882 1.086176 3.958870 24 H 3.763292 3.510453 2.539632 1.087856 3.244556 25 H 5.309724 4.038891 2.461544 3.114767 1.088667 26 H 4.540147 3.314707 2.480727 3.137734 1.089170 27 H 4.808143 3.312529 2.540120 3.971458 1.081503 28 H 4.900327 4.095181 2.464952 3.087493 3.363336 29 H 4.418936 3.434771 2.528994 3.988370 3.392617 30 H 3.761939 3.358420 2.492086 3.274831 4.077807 31 H 5.332032 4.108979 4.607000 6.501220 4.500274 32 H 4.871925 3.480448 3.255830 5.102300 3.080313 33 H 4.911560 3.473493 3.834055 5.627415 3.214006 34 H 4.721468 4.072015 5.574633 7.268614 5.827072 35 H 3.998056 3.287641 4.883936 6.380799 4.954973 36 H 3.597496 3.479266 5.337221 6.744501 5.959999 37 H 4.489354 4.085693 5.085770 6.728946 6.014307 38 H 3.216745 3.333868 4.446628 5.762734 5.821502 39 H 3.995586 3.496351 3.902799 5.432362 5.069283 40 H 4.759501 6.265130 7.184152 6.685562 8.762572 41 H 4.747589 6.255134 7.350943 7.228625 9.040152 42 H 4.755841 6.259840 7.590090 7.479281 9.064055 11 12 13 14 15 11 C 0.000000 12 Si 3.619427 0.000000 13 C 3.750276 1.882187 0.000000 14 C 5.492217 1.893198 2.978631 0.000000 15 C 3.675740 1.887470 3.051097 3.116517 0.000000 16 C 7.571272 6.863403 8.680994 7.065995 6.700686 17 H 4.165053 4.670903 5.887755 5.662073 5.314285 18 H 6.109564 6.306546 7.853900 6.966632 6.528747 19 H 6.816296 5.077408 6.959246 4.938061 4.821721 20 H 5.179623 2.707112 4.578049 2.654895 2.852320 21 H 3.998615 2.471206 3.448953 3.112766 4.035944 22 H 3.193167 5.649342 5.852114 7.170012 6.354036 23 H 3.170726 5.322037 6.055806 6.791677 5.729288 24 H 3.994568 5.348128 5.931830 6.535252 6.295610 25 H 3.300098 4.831869 4.190791 6.223794 5.973090 26 H 4.067762 4.376124 4.096801 5.362425 5.895394 27 H 3.469014 3.568112 2.665128 4.744245 4.985132 28 H 1.088255 4.648400 4.528965 6.512375 4.713467 29 H 1.084018 3.280325 3.074523 5.157804 3.209425 30 H 1.088596 3.860915 4.393730 5.693787 3.484155 31 H 4.528541 2.435215 1.089444 3.131245 3.154069 32 H 3.075098 2.540686 1.083204 3.975976 3.345412 33 H 4.398643 2.502095 1.086494 3.129950 4.010580 34 H 6.034378 2.468752 3.053459 1.088777 3.344222 35 H 5.870758 2.490038 3.213404 1.088919 4.054182 36 H 6.036282 2.568429 3.979545 1.085364 3.381733 37 H 4.592582 2.466327 3.291534 3.192386 1.088897 38 H 4.083082 2.543399 4.029696 3.506759 1.085424 39 H 2.996432 2.494709 3.178306 4.042621 1.086097 40 H 7.845826 7.518419 9.272091 7.841440 7.437810 41 H 7.699311 7.099679 8.926595 7.382559 6.644090 42 H 8.322184 7.197731 9.042806 7.116896 7.151355 16 17 18 19 20 16 C 0.000000 17 H 4.555963 0.000000 18 H 2.619972 2.419654 0.000000 19 H 2.588304 4.838012 4.114327 0.000000 20 H 4.534872 4.269645 4.838945 2.415297 0.000000 21 H 6.190898 3.047229 4.992074 5.125329 3.276366 22 H 7.788549 3.381429 5.490489 7.888973 6.690014 23 H 6.177372 2.128427 3.923265 6.503092 5.696137 24 H 6.655352 2.135332 4.297717 6.883653 5.881994 25 H 9.301006 4.953396 7.361507 8.673487 6.813204 26 H 8.514700 4.283753 6.659828 7.856797 6.037419 27 H 9.063335 5.149654 7.508391 7.988619 5.856886 28 H 8.339517 4.711511 6.673621 7.791949 6.243711 29 H 8.149473 5.009798 6.927323 7.074319 5.218953 30 H 6.888671 3.989118 5.588616 6.243120 4.892266 31 H 9.267115 6.836900 8.674965 7.336561 4.954679 32 H 9.023279 5.908766 7.985105 7.495608 5.204551 33 H 9.105146 6.098972 8.162941 7.439695 5.054821 34 H 7.954582 6.685480 7.987753 5.677621 3.462320 35 H 7.441328 5.713788 7.144251 5.498034 3.334334 36 H 6.343348 5.650473 6.588385 4.084001 2.057970 37 H 7.419995 6.359034 7.491969 5.311527 3.386451 38 H 5.778657 5.030602 5.869899 3.914544 2.333029 39 H 7.189732 5.438126 6.776323 5.573779 3.762020 40 H 1.077602 4.522493 2.228634 3.625109 5.377101 41 H 1.079313 5.164002 3.323633 2.669903 4.750102 42 H 1.079126 5.203837 3.380862 2.581481 4.703507 21 22 23 24 25 21 H 0.000000 22 H 4.403717 0.000000 23 H 4.149028 1.741776 0.000000 24 H 3.495983 1.741130 1.773735 0.000000 25 H 4.014934 2.762210 4.089690 3.486640 0.000000 26 H 2.851556 3.262967 4.193413 3.026858 1.749034 27 H 3.169725 4.044410 4.894436 4.270330 1.747461 28 H 4.826883 2.899883 3.251715 4.134065 3.158930 29 H 4.259790 4.149227 4.230940 4.909249 3.604048 30 H 4.346243 3.624083 3.074996 4.270775 4.300047 31 H 4.386323 6.881046 7.032905 6.999282 5.180961 32 H 3.864169 5.322338 5.690300 5.708976 3.596320 33 H 3.373269 5.974861 6.362913 5.931841 4.005233 34 H 4.101608 7.982952 7.683465 7.485942 6.803960 35 H 2.888782 7.133395 6.915580 6.376512 6.015995 36 H 3.494480 7.626429 7.021275 6.834451 7.007262 37 H 4.836871 7.371801 6.811122 7.331467 6.755989 38 H 4.256684 6.542931 5.638467 6.336503 6.578714 39 H 4.463915 5.968754 5.438659 6.199670 5.642520 40 H 6.587586 7.668476 6.037845 6.507336 9.431568 41 H 6.764748 8.227734 6.561168 7.269323 9.757633 42 H 6.490151 8.537167 7.000468 7.282409 9.879034 26 27 28 29 30 26 H 0.000000 27 H 1.753262 0.000000 28 H 4.309021 3.796483 0.000000 29 H 4.406948 3.376112 1.748044 0.000000 30 H 4.905222 4.450011 1.750456 1.754481 0.000000 31 H 5.153934 3.655150 5.297066 3.693643 5.077461 32 H 3.948910 2.352406 3.695240 2.297668 3.856864 33 H 3.654038 2.286215 5.084276 3.860636 5.150695 34 H 6.082884 5.216927 7.033434 5.522377 6.265389 35 H 4.929456 4.492607 6.824874 5.611947 6.205361 36 H 6.063989 5.641380 7.095155 5.804800 6.066579 37 H 6.680863 5.610095 5.583022 3.957693 4.452618 38 H 6.401315 5.729464 5.124579 3.853240 3.629158 39 H 5.879867 4.869574 3.943495 2.425605 2.775680 40 H 8.667747 9.377574 8.511021 8.536291 7.169084 41 H 9.114508 9.509579 8.467778 8.224879 6.906711 42 H 8.942836 9.512455 9.143047 8.841062 7.705382 31 32 33 34 35 31 H 0.000000 32 H 1.746755 0.000000 33 H 1.746744 1.757890 0.000000 34 H 2.820036 4.095888 3.242040 0.000000 35 H 3.513497 4.223845 2.987240 1.748427 0.000000 36 H 4.116749 4.920407 4.192426 1.745620 1.750004 37 H 3.021617 3.706745 4.248117 3.064239 4.214525 38 H 4.199380 4.330624 4.918249 3.877493 4.466620 39 H 3.328035 3.108257 4.222723 4.242764 4.890379 40 H 9.939119 9.538454 9.657847 8.780772 8.141021 41 H 9.433994 9.232225 9.460634 8.187392 7.892614 42 H 9.587030 9.494359 9.397772 7.984094 7.430637 36 37 38 39 40 36 H 0.000000 37 H 3.454149 0.000000 38 H 3.441968 1.750859 0.000000 39 H 4.417726 1.747625 1.747935 0.000000 40 H 7.188327 8.235082 6.555920 7.834707 0.000000 41 H 6.645182 7.302667 5.639329 7.081194 1.764333 42 H 6.292076 7.782389 6.247527 7.763834 1.762572 41 42 41 H 0.000000 42 H 1.774865 0.000000 Interatomic angles: C1-C2-N3=121.4935 C2-N3-C4=119.1965 N3-C4-C5=121.506 C2-C1-C6=121.4397 C1-C6-C7=122.2062 C6-C7-Si8=117.9156 C7-Si8-C9=116.7055 C7-Si8-C10=106.964 C9-Si8-C10=103.9035 C7-Si8-C11=110.5897 C9-Si8-C11=105.581 C10-Si8-C11=113.102 C6-C7-Si12=114.0852 Si8-C7-Si12=110.831 C7-Si12-C13=113.2378 C7-Si12-C14=109.3259 C13-Si12-C14=104.1766 C7-Si12-C15=110.8175 C13-Si12-C15=108.0714 C14-Si12-C15=111.0411 C2-N3-C16=121.1628 C4-N3-C16=119.6408 C2-C1-H17=117.7494 C6-C1-H17=120.8004 C1-C2-H18=121.5367 N3-C2-H18=116.9697 N3-C4-H19=116.7497 C5-C4-H19=121.7443 C4-C5-H20=117.3887 C6-C7-H21=104.7381 Si8-C7-H21=102.8618 Si12-C7-H21=104.5989 Si8-C9-H22=105.9839 Si8-C9-H23=114.2673 H22-C9-H23=106.3774 Si8-C9-H24=113.9976 H22-C9-H24=106.2027 H23-C9-H24=109.3476 Si8-C10-H25=108.9638 Si8-C10-H26=110.3454 H25-C10-H26=106.8555 Si8-C10-H27=115.3079 H25-C10-H27=107.2623 H26-C10-H27=107.744 Si8-C11-H28=109.1873 Si8-C11-H29=114.2393 H28-C11-H29=107.1638 Si8-C11-H30=111.173 H28-C11-H30=107.0513 H29-C11-H30=107.7131 Si12-C13-H31=107.0251 Si12-C13-H32=115.2463 H31-C13-H32=107.0225 Si12-C13-H33=112.0794 H31-C13-H33=106.7879 H32-C13-H33=108.231 Si12-C14-H34=108.7493 Si12-C14-H35=110.2985 H34-C14-H35=106.8119 Si12-C14-H36=116.5141 H34-C14-H36=106.816 H35-C14-H36=107.1943 Si12-C15-H37=108.9451 Si12-C15-H38=114.9467 H37-C15-H38=107.2675 Si12-C15-H39=111.1817 H37-C15-H39=106.9328 H38-C15-H39=107.2081 N3-C16-H40=108.7866 N3-C16-H41=109.0155 H40-C16-H41=109.768 N3-C16-H42=108.9883 H40-C16-H42=109.6195 H41-C16-H42=110.6296 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.720237 1.213297 -0.392958 2 6 0 -3.074324 1.198886 -0.212368 3 7 0 -3.738989 0.056131 0.011571 4 6 0 -3.058079 -1.102275 0.047203 5 6 0 -1.706607 -1.140014 -0.128418 6 6 0 -0.964888 0.033364 -0.353742 7 6 0 0.552182 0.026864 -0.572896 8 14 0 1.572316 1.589446 0.025472 9 6 0 0.712035 3.271880 -0.112764 10 6 0 3.058462 1.746055 -1.118701 11 6 0 2.050701 1.413467 1.837946 12 14 0 1.430572 -1.629394 -0.021270 13 6 0 3.308651 -1.537415 -0.104844 14 6 0 0.979631 -3.011647 -1.233800 15 6 0 0.944914 -2.090724 1.743341 16 6 0 -5.219582 0.050583 0.222492 17 1 0 -1.256977 2.149202 -0.583959 18 1 0 -3.652143 2.097359 -0.244513 19 1 0 -3.628278 -1.990754 0.218575 20 1 0 -1.235630 -2.092345 -0.095395 21 1 0 0.677033 0.056426 -1.663539 22 1 0 1.480799 4.018783 0.081856 23 1 0 -0.068293 3.436194 0.624711 24 1 0 0.321934 3.489145 -1.104756 25 1 0 3.673332 2.581257 -0.787693 26 1 0 2.733297 1.975588 -2.132542 27 1 0 3.698532 0.875636 -1.166958 28 1 0 2.569463 2.314273 2.160023 29 1 0 2.705924 0.575302 2.045932 30 1 0 1.169663 1.309639 2.468845 31 1 0 3.690840 -2.495646 0.245316 32 1 0 3.761566 -0.770823 0.512033 33 1 0 3.666406 -1.409927 -1.122797 34 1 0 1.581092 -3.889442 -1.003241 35 1 0 1.229362 -2.717326 -2.252012 36 1 0 -0.056906 -3.333498 -1.237931 37 1 0 1.268758 -3.110817 1.943919 38 1 0 -0.119111 -2.043460 1.952535 39 1 0 1.443341 -1.452515 2.467127 40 1 0 -5.591508 1.054373 0.098786 41 1 0 -5.431058 -0.296427 1.222380 42 1 0 -5.676095 -0.597755 -0.509470 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5636258 0.3010553 0.2262042 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1419.1003273052 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65631180 A.U. after 9 cycles Convg = 0.9992D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000032491 -0.003895243 0.000060749 2 6 0.000014381 -0.000040200 0.000007657 3 7 -0.000019404 0.000084598 -0.000000231 4 6 -0.000002802 -0.000011006 -0.000003865 5 6 0.000019021 -0.000027540 0.000037078 6 6 0.000330909 0.004439537 -0.000038673 7 6 -0.001081010 0.001966127 -0.000054258 8 14 0.000054643 0.000021550 -0.000035867 9 6 -0.000031959 0.000013789 -0.000046365 10 6 0.000018436 0.000008608 0.000002862 11 6 -0.000038524 -0.000008494 -0.000002856 12 14 0.000712123 -0.002475296 0.000040696 13 6 0.000015252 -0.000003731 0.000015725 14 6 0.000019027 0.000013803 0.000029346 15 6 -0.000059058 -0.000023464 -0.000021403 16 6 0.000006658 -0.000051072 0.000003301 17 1 0.000062591 0.000006621 0.000051829 18 1 0.000002443 0.000016321 -0.000004199 19 1 0.000001447 0.000002678 0.000002298 20 1 -0.000051987 -0.000014977 0.000038488 21 1 -0.000003625 -0.000021171 0.000030240 22 1 -0.000001121 0.000001175 0.000001356 23 1 -0.000045163 -0.000007529 -0.000038461 24 1 0.000003310 -0.000005044 -0.000007264 25 1 -0.000000416 0.000002877 0.000004776 26 1 -0.000009079 -0.000003060 0.000000353 27 1 -0.000008490 0.000007459 -0.000001053 28 1 0.000004028 0.000001914 -0.000005523 29 1 0.000019628 -0.000017863 -0.000022867 30 1 0.000012346 -0.000006201 0.000019462 31 1 -0.000008962 0.000000673 -0.000004355 32 1 -0.000016411 0.000030119 0.000007026 33 1 -0.000009768 -0.000005378 0.000005776 34 1 -0.000004103 0.000001674 0.000002619 35 1 -0.000002284 0.000000421 -0.000006129 36 1 0.000026498 -0.000005879 -0.000045829 37 1 -0.000000527 -0.000027250 -0.000012176 38 1 0.000039065 0.000032209 -0.000027034 39 1 -0.000001662 -0.000009574 0.000013395 40 1 -0.000006383 0.000023474 0.000005998 41 1 -0.000014491 -0.000016939 -0.000002839 42 1 0.000022931 0.000001286 0.000000215 ------------------------------------------------------------------- Cartesian Forces: Max 0.004439537 RMS 0.000609003 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000084( 1) 3 N 2 0.000004( 2) 1 0.000264( 42) 4 C 3 -0.000066( 3) 2 0.000071( 43) 1 -0.000238( 82) 0 5 C 4 -0.000077( 4) 3 -0.000051( 44) 2 -0.000092( 83) 0 6 C 1 0.000041( 5) 2 0.000308( 45) 3 -0.000169( 84) 0 7 C 6 0.000159( 6) 1 0.000084( 46) 2 -0.000108( 85) 0 8 Si 7 0.000084( 7) 6 0.000766( 47) 1 0.000029( 86) 0 9 C 8 0.000028( 8) 7 0.000393( 48) 6 -0.000243( 87) 0 10 C 8 -0.000014( 9) 7 0.000053( 49) 6 -0.000025( 88) 0 11 C 8 -0.000029( 10) 7 -0.000031( 50) 6 0.000090( 89) 0 12 Si 7 0.000043( 11) 6 0.000489( 51) 1 0.008565( 90) 0 13 C 12 -0.000022( 12) 7 -0.000092( 52) 6 0.000124( 91) 0 14 C 12 0.000015( 13) 7 0.000200( 53) 6 0.000059( 92) 0 15 C 12 -0.000050( 14) 7 0.000168( 54) 6 -0.000118( 93) 0 16 C 3 0.000006( 15) 2 0.000041( 55) 1 0.000097( 94) 0 17 H 1 -0.000080( 16) 2 -0.000033( 56) 3 0.000010( 95) 0 18 H 2 -0.000004( 17) 1 -0.000005( 57) 6 -0.000028( 96) 0 19 H 4 0.000002( 18) 3 -0.000002( 58) 2 -0.000005( 97) 0 20 H 5 -0.000063( 19) 4 -0.000026( 59) 3 0.000028( 98) 0 21 H 7 0.000013( 20) 6 -0.000072( 60) 1 0.000000( 99) 0 22 H 9 0.000000( 21) 8 0.000003( 61) 7 -0.000003( 100) 0 23 H 9 -0.000031( 22) 8 0.000084( 62) 7 0.000058( 101) 0 24 H 9 0.000002( 23) 8 -0.000015( 63) 7 -0.000010( 102) 0 25 H 10 -0.000001( 24) 8 -0.000011( 64) 7 -0.000001( 103) 0 26 H 10 0.000006( 25) 8 0.000001( 65) 7 0.000015( 104) 0 27 H 10 -0.000007( 26) 8 0.000003( 66) 7 -0.000017( 105) 0 28 H 11 0.000000( 27) 8 0.000007( 67) 7 -0.000012( 106) 0 29 H 11 0.000026( 28) 8 -0.000047( 68) 7 0.000013( 107) 0 30 H 11 0.000016( 29) 8 -0.000026( 69) 7 0.000024( 108) 0 31 H 13 -0.000007( 30) 12 0.000014( 70) 7 -0.000005( 109) 0 32 H 13 0.000029( 31) 12 -0.000036( 71) 7 0.000016( 110) 0 33 H 13 0.000004( 32) 12 -0.000017( 72) 7 0.000016( 111) 0 34 H 14 -0.000004( 33) 12 -0.000004( 73) 7 0.000003( 112) 0 35 H 14 0.000003( 34) 12 -0.000008( 74) 7 0.000009( 113) 0 36 H 14 -0.000035( 35) 12 0.000069( 75) 7 -0.000039( 114) 0 37 H 15 0.000000( 36) 12 -0.000061( 76) 7 -0.000006( 115) 0 38 H 15 -0.000027( 37) 12 0.000095( 77) 7 0.000039( 116) 0 39 H 15 -0.000012( 38) 12 0.000001( 78) 7 0.000022( 117) 0 40 H 16 0.000007( 39) 3 0.000009( 79) 2 -0.000046( 118) 0 41 H 16 -0.000021( 40) 3 0.000009( 80) 2 0.000010( 119) 0 42 H 16 0.000011( 41) 3 -0.000007( 81) 2 0.000039( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.008565254 RMS 0.000790282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 50 out of a maximum of 130 on scan point 7 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 36 38 39 40 41 42 43 44 45 46 48 47 49 50 Trust test= 3.60D-01 RLast= 7.59D-02 DXMaxT set to 7.04D-02 Eigenvalues --- -0.00018 0.00075 0.00134 0.00237 0.00439 Eigenvalues --- 0.00727 0.00929 0.02202 0.03579 0.03971 Eigenvalues --- 0.04206 0.07013 0.07563 0.07658 0.07770 Eigenvalues --- 0.07853 0.07995 0.08084 0.08110 0.08274 Eigenvalues --- 0.08457 0.08665 0.08732 0.09215 0.09537 Eigenvalues --- 0.09718 0.10649 0.12981 0.13290 0.15751 Eigenvalues --- 0.16807 0.17564 0.17817 0.18320 0.18498 Eigenvalues --- 0.18678 0.19305 0.19600 0.19872 0.20120 Eigenvalues --- 0.20488 0.20591 0.21250 0.21778 0.22212 Eigenvalues --- 0.23056 0.24296 0.26089 0.26859 0.28278 Eigenvalues --- 0.29930 0.30114 0.30201 0.30621 0.31108 Eigenvalues --- 0.31433 0.31472 0.31731 0.32288 0.32450 Eigenvalues --- 0.32590 0.32838 0.33142 0.33581 0.33737 Eigenvalues --- 0.33809 0.34110 0.34235 0.34450 0.35102 Eigenvalues --- 0.35135 0.35684 0.36251 0.36404 0.37612 Eigenvalues --- 0.37689 0.38329 0.38332 0.38355 0.38404 Eigenvalues --- 0.38439 0.38498 0.38519 0.38540 0.38576 Eigenvalues --- 0.38617 0.38755 0.38963 0.39179 0.39289 Eigenvalues --- 0.39435 0.39515 0.39793 0.40000 0.40470 Eigenvalues --- 0.40724 0.41038 0.41191 0.41253 0.41318 Eigenvalues --- 0.41616 0.43881 0.44686 0.45834 0.47268 Eigenvalues --- 0.48458 0.49103 0.49807 0.51847 0.56233 Eigenvalues --- 0.57959 0.60169 0.61842 0.75972 0.83892 Eigenvalues --- 0.95228 2.11755 3.46846 24.160081000.00000 RFO step: Lambda=-1.83281269D-04. Quartic linear search produced a step of -0.07358. Maximum step size ( 0.070) exceeded in Quadratic search. -- Step size scaled by 0.005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.58165 0.00008 -0.00001 0.00013 0.00012 2.58178 r2 2.53379 0.00000 0.00001 -0.00017 -0.00017 2.53363 r3 2.54013 -0.00007 -0.00001 0.00011 0.00010 2.54023 r4 2.57637 -0.00008 0.00001 -0.00012 -0.00011 2.57626 r5 2.64854 0.00004 0.00001 -0.00013 -0.00012 2.64842 r6 2.89663 0.00016 0.00000 0.00017 0.00017 2.89680 r7 3.70327 0.00008 0.00001 -0.00004 -0.00003 3.70325 r8 3.58041 0.00003 -0.00001 0.00001 0.00000 3.58041 r9 3.55665 -0.00001 0.00000 -0.00005 -0.00005 3.55659 r10 3.55795 -0.00003 0.00000 -0.00006 -0.00005 3.55790 r11 3.69298 0.00004 0.00001 0.00003 0.00004 3.69302 r12 3.55682 -0.00002 0.00000 -0.00007 -0.00007 3.55675 r13 3.57763 0.00001 0.00000 -0.00001 -0.00001 3.57762 r14 3.56680 -0.00005 0.00000 0.00000 0.00000 3.56680 r15 2.82618 0.00001 0.00000 0.00001 0.00001 2.82620 r16 2.00615 -0.00008 0.00000 -0.00008 -0.00009 2.00606 r17 2.01959 0.00000 0.00000 -0.00003 -0.00003 2.01956 r18 2.02112 0.00000 0.00000 0.00004 0.00003 2.02115 r19 2.00867 -0.00006 0.00000 -0.00006 -0.00006 2.00861 r20 2.07523 0.00001 0.00000 0.00007 0.00007 2.07530 r21 2.05862 0.00000 0.00000 -0.00001 -0.00001 2.05861 r22 2.05258 -0.00003 0.00000 -0.00001 -0.00001 2.05257 r23 2.05575 0.00000 0.00000 0.00001 0.00001 2.05576 r24 2.05728 0.00000 0.00000 0.00002 0.00002 2.05731 r25 2.05823 0.00001 0.00000 0.00001 0.00001 2.05824 r26 2.04374 -0.00001 0.00000 -0.00006 -0.00006 2.04369 r27 2.05650 0.00000 0.00000 -0.00002 -0.00002 2.05649 r28 2.04850 0.00003 0.00000 0.00007 0.00007 2.04857 r29 2.05715 0.00002 0.00000 0.00001 0.00001 2.05716 r30 2.05875 -0.00001 0.00000 0.00000 0.00000 2.05875 r31 2.04696 0.00003 0.00000 0.00005 0.00005 2.04701 r32 2.05318 0.00000 0.00000 -0.00002 -0.00002 2.05316 r33 2.05749 0.00000 0.00000 0.00001 0.00001 2.05750 r34 2.05776 0.00000 0.00000 0.00001 0.00001 2.05777 r35 2.05104 -0.00004 -0.00001 -0.00006 -0.00007 2.05098 r36 2.05772 0.00000 0.00000 0.00002 0.00002 2.05774 r37 2.05115 -0.00003 0.00000 -0.00004 -0.00005 2.05111 r38 2.05243 -0.00001 0.00000 0.00001 0.00001 2.05244 r39 2.03637 0.00001 0.00000 -0.00002 -0.00001 2.03636 r40 2.03961 -0.00002 0.00000 -0.00013 -0.00013 2.03948 r41 2.03925 0.00001 -0.00001 0.00014 0.00013 2.03938 a1 2.12046 0.00026 0.00000 0.00001 0.00001 2.12047 a2 2.08037 0.00007 0.00000 -0.00003 -0.00003 2.08034 a3 2.12068 -0.00005 0.00000 0.00001 0.00001 2.12069 a4 2.11952 0.00031 0.00000 0.00009 0.00009 2.11961 a5 2.13290 0.00008 0.00000 0.00010 0.00010 2.13300 a6 2.05802 0.00077 0.00006 0.00091 0.00097 2.05899 a7 2.03689 0.00039 0.00005 0.00042 0.00047 2.03736 a8 1.86687 0.00005 -0.00001 0.00046 0.00045 1.86732 a9 1.93015 -0.00003 0.00000 -0.00055 -0.00055 1.92960 a10 1.99116 0.00049 0.00003 0.00018 0.00021 1.99137 a11 1.97637 -0.00009 0.00001 0.00016 0.00016 1.97654 a12 1.90810 0.00020 0.00003 0.00016 0.00018 1.90828 a13 1.93413 0.00017 0.00001 0.00003 0.00004 1.93417 a14 2.11469 0.00004 -0.00003 0.00057 0.00054 2.11523 a15 2.05511 -0.00003 0.00000 -0.00009 -0.00009 2.05503 a16 2.12122 0.00000 0.00000 -0.00009 -0.00008 2.12113 a17 2.03767 0.00000 0.00001 -0.00009 -0.00008 2.03758 a18 2.04882 -0.00003 -0.00001 -0.00005 -0.00006 2.04876 a19 1.82803 -0.00007 -0.00002 -0.00032 -0.00034 1.82769 a20 1.84977 0.00000 0.00000 0.00008 0.00008 1.84985 a21 1.99434 0.00008 0.00000 0.00013 0.00012 1.99446 a22 1.98963 -0.00002 0.00000 -0.00016 -0.00016 1.98947 a23 1.90178 -0.00001 0.00002 -0.00042 -0.00040 1.90138 a24 1.92589 0.00000 -0.00002 0.00012 0.00010 1.92599 a25 2.01250 0.00000 0.00000 0.00028 0.00028 2.01278 a26 1.90568 0.00001 -0.00001 0.00027 0.00026 1.90594 a27 1.99385 -0.00005 0.00000 -0.00050 -0.00050 1.99335 a28 1.94034 -0.00003 0.00001 0.00017 0.00017 1.94051 a29 1.86794 0.00001 0.00000 -0.00001 -0.00001 1.86793 a30 2.01143 -0.00004 0.00000 -0.00034 -0.00034 2.01109 a31 1.95615 -0.00002 0.00000 0.00025 0.00025 1.95641 a32 1.89803 0.00000 0.00000 -0.00022 -0.00022 1.89781 a33 1.92507 -0.00001 -0.00003 -0.00003 -0.00005 1.92502 a34 2.03356 0.00007 0.00003 0.00036 0.00039 2.03395 a35 1.90145 -0.00006 -0.00001 0.00011 0.00010 1.90155 a36 2.00620 0.00009 0.00004 0.00066 0.00069 2.00689 a37 1.94049 0.00000 -0.00002 -0.00078 -0.00080 1.93969 a38 1.89868 0.00001 0.00001 -0.00001 0.00000 1.89868 a39 1.90268 0.00001 0.00000 -0.00019 -0.00018 1.90250 a40 1.90221 -0.00001 -0.00001 0.00018 0.00017 1.90238 d1 -0.01042 -0.00024 0.00000 -0.00017 -0.00017 -0.01060 d2 0.00932 -0.00009 -0.00001 -0.00001 -0.00003 0.00929 d3 0.00129 -0.00017 0.00001 0.00030 0.00032 0.00161 d4 3.12679 -0.00011 -0.00002 -0.00008 -0.00010 3.12669 d6 5.68681 -0.00024 0.00009 -0.00072 -0.00064 5.68618 d7 3.66634 -0.00002 0.00008 -0.00059 -0.00050 3.66584 d8 1.50982 0.00009 0.00009 -0.00033 -0.00023 1.50958 d10 3.26317 0.00012 0.00004 0.00087 0.00091 3.26408 d11 1.24451 0.00006 0.00005 0.00068 0.00073 1.24524 d12 5.38600 -0.00012 0.00003 0.00015 0.00018 5.38618 d13 3.13030 0.00010 -0.00024 0.00369 0.00345 3.13375 d14 3.12240 0.00001 -0.00002 0.00028 0.00025 3.12266 d15 3.14444 -0.00003 0.00001 -0.00003 -0.00003 3.14441 d16 3.15219 0.00000 0.00000 -0.00004 -0.00004 3.15215 d17 3.15003 0.00003 0.00003 -0.00017 -0.00014 3.14989 d18 4.86546 0.00000 0.00002 -0.00074 -0.00072 4.86473 d19 3.32206 0.00000 -0.00006 0.00071 0.00064 3.32271 d20 1.28353 0.00006 -0.00007 0.00061 0.00055 1.28407 d21 5.35430 -0.00001 -0.00006 0.00067 0.00061 5.35490 d22 3.18432 0.00000 0.00054 0.00066 0.00120 3.18552 d23 1.14180 0.00001 0.00054 0.00093 0.00148 1.14328 d24 5.28981 -0.00002 0.00056 0.00050 0.00106 5.29087 d25 3.19301 -0.00001 0.00001 0.00241 0.00242 3.19543 d26 1.09936 0.00001 0.00002 0.00257 0.00258 1.10195 d27 5.25054 0.00002 0.00002 0.00291 0.00293 5.25346 d28 3.11661 0.00000 -0.00020 -0.00138 -0.00157 3.11504 d29 1.04187 0.00002 -0.00020 -0.00108 -0.00127 1.04059 d30 5.15438 0.00002 -0.00020 -0.00113 -0.00133 5.15305 d31 3.00285 0.00000 0.00039 -0.00082 -0.00043 3.00242 d32 0.96393 0.00001 0.00041 -0.00058 -0.00016 0.96377 d33 5.10972 -0.00004 0.00042 -0.00083 -0.00041 5.10931 d34 2.92942 -0.00001 -0.00055 -0.01458 -0.01513 2.91429 d35 0.82831 0.00004 -0.00057 -0.01534 -0.01591 0.81240 d36 4.98188 0.00002 -0.00057 -0.01504 -0.01561 4.96627 d37 0.06055 -0.00005 0.00313 -0.03850 -0.03537 0.02518 d38 4.25500 0.00001 0.00306 -0.03730 -0.03424 4.22075 d39 2.14588 0.00004 0.00307 -0.03748 -0.03441 2.11147 d5 6.84761 0.00003 0.00002 -0.00024 -0.00022 6.84739 d9 2.87979 0.00857 0.00000 0.00000 0.00000 2.87979 Item Value Threshold Converged? Maximum Force 0.000766 0.002500 YES RMS Force 0.000115 0.001667 YES Maximum Displacement 0.035367 0.010000 NO RMS Displacement 0.006046 0.006667 YES Predicted change in Energy=-1.495430D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.366217( 1) 3 3 N 2 1.340739( 2) 1 121.494( 42) 4 4 C 3 1.344230( 3) 2 119.195( 43) 1 -0.607( 82) 0 5 5 C 4 1.363297( 4) 3 121.507( 44) 2 0.532( 83) 0 6 6 C 1 1.401483( 5) 2 121.445( 45) 3 0.092( 84) 0 7 7 C 6 1.532919( 6) 1 122.212( 46) 2 179.146( 85) 0 8 8 Si 7 1.959673( 7) 6 117.971( 47) 1 392.327( 86) 0 9 9 C 8 1.894671( 8) 7 116.732( 48) 6 325.794( 87) 0 10 10 C 8 1.882068( 9) 7 106.990( 49) 6 210.037( 88) 0 11 11 C 8 1.882757( 10) 7 110.558( 50) 6 86.493( 89) 0 12 12 Si 7 1.954261( 11) 6 114.097( 51) 1 165.000( 90) 0 13 13 C 12 1.882151( 12) 7 113.247( 52) 6 187.018( 91) 0 14 14 C 12 1.893193( 13) 7 109.336( 53) 6 71.347( 92) 0 15 15 C 12 1.887468( 14) 7 110.820( 54) 6 308.605( 93) 0 16 16 C 3 1.495559( 15) 2 121.194( 55) 1 179.551( 94) 0 17 17 H 1 1.061560( 16) 2 117.744( 56) 3 178.915( 95) 0 18 18 H 2 1.068703( 17) 1 121.532( 57) 6 180.162( 96) 0 19 19 H 4 1.069546( 18) 3 116.745( 58) 2 180.605( 97) 0 20 20 H 5 1.062909( 19) 4 117.385( 59) 3 180.475( 98) 0 21 21 H 7 1.098202( 20) 6 104.719( 60) 1 278.729( 99) 0 22 22 H 9 1.089369( 21) 8 105.989( 61) 7 190.377(100) 0 23 23 H 9 1.086173( 22) 8 114.274( 62) 7 73.572(101) 0 24 24 H 9 1.087862( 23) 8 113.988( 63) 7 306.813(102) 0 25 25 H 10 1.088680( 24) 8 108.941( 64) 7 182.517(103) 0 26 26 H 10 1.089176( 25) 8 110.351( 65) 7 65.505(104) 0 27 27 H 10 1.081472( 26) 8 115.324( 66) 7 303.145(105) 0 28 28 H 11 1.088245( 27) 8 109.202( 67) 7 183.085(106) 0 29 29 H 11 1.084057( 28) 8 114.210( 68) 7 63.137(107) 0 30 30 H 11 1.088603( 29) 8 111.183( 69) 7 301.001(108) 0 31 31 H 13 1.089444( 30) 12 107.024( 70) 7 178.479(109) 0 32 32 H 13 1.083232( 31) 12 115.227( 71) 7 59.622(110) 0 33 33 H 13 1.086483( 32) 12 112.094( 72) 7 295.248(111) 0 34 34 H 14 1.088781( 33) 12 108.736( 73) 7 172.026(112) 0 35 35 H 14 1.088925( 34) 12 110.295( 74) 7 55.220(113) 0 36 36 H 14 1.085329( 35) 12 116.537( 75) 7 292.742(114) 0 37 37 H 15 1.088910( 36) 12 108.951( 76) 7 166.977(115) 0 38 38 H 15 1.085400( 37) 12 114.987( 77) 7 46.547(116) 0 39 39 H 15 1.086102( 38) 12 111.136( 78) 7 284.546(117) 0 40 40 H 16 1.077597( 39) 3 108.787( 79) 2 1.443(118) 0 41 41 H 16 1.079245( 40) 3 109.005( 80) 2 241.831(119) 0 42 42 H 16 1.079196( 41) 3 108.998( 81) 2 120.978(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.366217 3 7 0 1.143242 0.000000 2.066629 4 6 0 2.315341 -0.012433 1.408613 5 6 0 2.367616 -0.014232 0.046320 6 6 0 1.195662 -0.001925 -0.731125 7 6 0 1.216227 -0.021285 -2.263784 8 14 0 -0.239497 0.883260 -3.214039 9 6 0 -1.949614 0.832717 -2.399960 10 6 0 -0.486686 -0.031452 -4.840194 11 6 0 0.156842 2.709068 -3.446672 12 14 0 2.947067 0.441227 -3.044432 13 6 0 2.894397 0.615344 -4.917772 14 6 0 4.168294 -0.973986 -2.744504 15 6 0 3.596114 2.061055 -2.325106 16 6 0 1.135428 0.010033 3.562134 17 1 0 -0.939348 -0.017788 -0.494185 18 1 0 -0.910906 -0.001102 1.925122 19 1 0 3.202541 -0.022029 2.005868 20 1 0 3.329300 -0.032182 -0.406025 21 1 0 1.065268 -1.075587 -2.531566 22 1 0 -2.648101 1.211076 -3.145403 23 1 0 -2.049903 1.477133 -1.531375 24 1 0 -2.289363 -0.169177 -2.146538 25 1 0 -1.260881 0.473412 -5.415483 26 1 0 -0.841079 -1.044545 -4.654852 27 1 0 0.389284 -0.098800 -5.470847 28 1 0 -0.687392 3.200286 -3.926518 29 1 0 1.029381 2.899806 -4.061060 30 1 0 0.311739 3.203087 -2.489067 31 1 0 3.895795 0.898566 -5.240071 32 1 0 2.215103 1.371465 -5.292247 33 1 0 2.660706 -0.325055 -5.409182 34 1 0 5.081615 -0.771786 -3.301643 35 1 0 3.764845 -1.909092 -3.129944 36 1 0 4.461523 -1.151362 -1.714701 37 1 0 4.644794 2.173236 -2.596047 38 1 0 3.531974 2.141146 -1.244567 39 1 0 3.068702 2.913961 -2.742248 40 1 0 0.113668 -0.009186 3.903969 41 1 0 1.618972 0.909967 3.910092 42 1 0 1.655217 -0.864578 3.922049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366217 0.000000 3 N 2.361770 1.340739 0.000000 4 C 2.710194 2.315763 1.344230 0.000000 5 C 2.368111 2.710707 2.362402 1.363297 0.000000 6 C 1.401483 2.414219 2.798246 2.415009 1.406431 7 C 2.569898 3.828389 4.331080 3.833357 2.581148 8 Si 3.341789 4.670787 5.529699 5.357087 4.269950 9 C 3.202221 4.321863 5.496326 5.780082 5.033893 10 C 4.864703 6.225543 7.096609 6.848307 5.659095 11 C 4.386706 5.525173 6.221617 5.969881 4.950239 12 Si 4.260100 5.322942 5.437961 4.520453 3.177413 13 C 5.739396 6.945840 7.226829 6.383773 5.031508 14 C 5.084842 5.934757 5.765985 4.648268 3.457205 15 C 4.752484 5.550301 5.436163 4.458744 3.382261 16 C 3.738729 2.472115 1.495559 2.455677 3.725563 17 H 1.061560 2.084175 3.300798 3.770102 3.350845 18 H 2.129752 1.068703 2.059017 3.267351 3.778727 19 H 3.778923 3.265870 2.060312 1.069546 2.130021 20 H 3.354122 3.771753 3.300592 2.078802 1.062909 21 H 2.949662 4.181434 4.722961 4.268253 3.077024 22 H 4.286339 5.369717 6.557917 6.846298 6.070082 23 H 2.954511 3.844485 5.032269 5.469707 4.922171 24 H 3.142838 4.196337 5.437111 5.819533 5.149766 25 H 5.580448 6.914144 7.873115 7.719696 6.575339 26 H 4.844186 6.168611 7.085684 6.913310 5.784314 27 H 5.485569 6.848849 7.575735 7.144517 5.861747 28 H 5.111935 6.223132 7.036395 6.913869 5.953959 29 H 5.095165 6.238896 6.780148 6.328677 5.210859 30 H 4.068464 5.021968 5.630767 5.435614 4.583226 31 H 6.591129 7.721895 7.859506 6.894400 5.578033 32 H 5.898769 7.150016 7.561935 6.843007 5.517582 33 H 6.036909 7.286361 7.635190 6.833692 5.472204 34 H 6.108953 6.943153 6.702595 5.515016 4.375904 35 H 5.255021 6.167184 6.125505 5.128048 3.953656 36 H 4.916404 5.542822 5.160919 3.957063 2.962888 37 H 5.747741 6.480478 6.222891 5.122578 4.117361 38 H 4.313733 4.886260 4.610268 3.627322 2.769075 39 H 5.042621 5.898100 5.943388 5.134295 4.103894 40 H 3.905635 2.540314 2.106164 3.327789 4.467859 41 H 4.328733 3.149669 2.110145 2.755567 4.042691 42 H 4.343928 3.165362 2.110023 2.734827 4.031362 6 7 8 9 10 6 C 0.000000 7 C 1.532919 0.000000 8 Si 3.001350 1.959673 0.000000 9 C 3.657102 3.281830 1.894671 0.000000 10 C 4.440227 3.088350 1.882068 2.973497 0.000000 11 C 3.975277 3.158535 1.882757 3.008896 3.141096 12 Si 2.935165 1.954261 3.221545 4.954401 3.903697 13 C 4.560125 3.203936 3.577118 5.463613 3.443267 14 C 3.719561 3.139017 4.806084 6.388401 5.191255 15 C 3.543845 3.162872 4.109661 5.680626 5.231970 16 C 4.293698 5.826562 6.969180 6.763199 8.557575 17 H 2.148175 2.788905 2.949455 2.318615 4.369540 18 H 3.390174 4.698088 5.257743 4.525539 6.778671 19 H 3.393979 4.709073 6.317801 6.832760 7.776828 20 H 2.158476 2.813621 4.632417 5.708831 5.850094 21 H 2.100319 1.098202 2.450564 3.570498 2.971287 22 H 4.698364 4.150783 2.431779 1.089369 3.014616 23 H 3.655367 3.667327 2.541971 1.086173 3.958253 24 H 3.765205 3.510667 2.539515 1.087862 3.244133 25 H 5.310722 4.039059 2.461211 3.113974 1.088680 26 H 4.542137 3.316139 2.480782 3.136479 1.089176 27 H 4.808804 3.312868 2.540273 3.970958 1.081472 28 H 4.900059 4.094748 2.465125 3.086902 3.364405 29 H 4.419973 3.434805 2.528626 3.988298 3.390838 30 H 3.760822 3.356401 2.492197 3.277242 4.077687 31 H 5.332185 4.109075 4.604962 6.499182 4.497885 32 H 4.871272 3.479812 3.253052 5.099062 3.077692 33 H 4.912738 3.474526 3.832735 5.625913 3.211858 34 H 4.722381 4.072055 5.573247 7.268125 5.824192 35 H 3.999040 3.287781 4.882526 6.380081 4.952374 36 H 3.599233 3.480017 5.337349 6.746023 5.958832 37 H 4.483946 4.084286 5.089425 6.732136 6.019048 38 H 3.211656 3.328302 4.436788 5.752801 5.813634 39 H 4.006905 3.503750 3.910309 5.443549 5.071255 40 H 4.759712 6.265538 7.182425 6.686214 8.764777 41 H 4.748856 6.256690 7.362599 7.249657 9.049175 42 H 4.754723 6.258465 7.587400 7.472845 9.058629 11 12 13 14 15 11 C 0.000000 12 Si 3.618046 0.000000 13 C 3.747269 1.882151 0.000000 14 C 5.490871 1.893193 2.978569 0.000000 15 C 3.675108 1.887468 3.050312 3.116851 0.000000 16 C 7.574020 6.864013 8.681542 7.066841 6.702333 17 H 4.165879 4.671047 5.887833 5.662707 5.314534 18 H 6.110750 6.306828 7.854014 6.967796 6.529178 19 H 6.816550 5.077933 6.959740 4.940135 4.821979 20 H 5.179234 2.707657 4.578677 2.656950 2.852315 21 H 3.998283 2.470814 3.449484 3.111982 4.035632 22 H 3.194127 5.648785 5.849400 7.169272 6.354964 23 H 3.171080 5.322796 6.054459 6.793058 5.731360 24 H 3.994817 5.347805 5.930142 6.535030 6.296401 25 H 3.299139 4.830088 4.187386 6.221337 5.971720 26 H 4.067574 4.376189 4.096113 5.361737 5.895859 27 H 3.469212 3.566703 2.662984 4.741288 4.984417 28 H 1.088245 4.647555 4.526999 6.511481 4.712832 29 H 1.084057 3.279583 3.070994 5.156777 3.210164 30 H 1.088603 3.857623 4.389208 5.690887 3.481125 31 H 4.524816 2.435174 1.089444 3.131862 3.152492 32 H 3.071118 2.540430 1.083232 3.975813 3.344645 33 H 4.396212 2.502246 1.086483 3.129608 4.009992 34 H 6.032475 2.468573 3.052855 1.088781 3.344447 35 H 5.869021 2.489995 3.213532 1.088925 4.054418 36 H 6.035969 2.568677 3.979548 1.085329 3.382478 37 H 4.599173 2.466410 3.298685 3.186549 1.088910 38 H 4.069805 2.543886 4.028276 3.515503 1.085400 39 H 3.002852 2.494098 3.169689 4.040450 1.086102 40 H 7.837263 7.517400 9.270686 7.846848 7.430660 41 H 7.713401 7.095700 8.924388 7.371022 6.641671 42 H 8.325510 7.204573 9.048103 7.125339 7.166126 16 17 18 19 20 16 C 0.000000 17 H 4.556226 0.000000 18 H 2.620576 2.419532 0.000000 19 H 2.587652 4.837925 4.114293 0.000000 20 H 4.534440 4.269582 4.838860 2.415244 0.000000 21 H 6.190046 3.047678 4.992179 5.125058 3.276043 22 H 7.794142 3.385100 5.495220 7.892158 6.691727 23 H 6.184056 2.131639 3.928086 6.507514 5.699147 24 H 6.659598 2.139096 4.301953 6.886591 5.883667 25 H 9.303474 4.956192 7.364247 8.674333 6.813227 26 H 8.516900 4.286611 6.662560 7.858855 6.038996 27 H 9.064398 5.151600 7.510019 7.988840 5.856667 28 H 8.341480 4.711729 6.673869 7.791539 6.243118 29 H 8.153227 5.011072 6.929239 7.075829 5.219718 30 H 6.891378 3.989838 5.589880 6.241999 4.889959 31 H 9.267573 6.836793 8.674893 7.337011 4.955320 32 H 9.023261 5.907789 7.984127 7.495288 5.204500 33 H 9.106222 6.100164 8.164152 7.440993 5.056122 34 H 7.955819 6.685979 7.988951 5.680029 3.464422 35 H 7.441826 5.714341 7.145402 5.500342 3.336499 36 H 6.344819 5.651907 6.590479 4.086938 2.060855 37 H 7.410687 6.356182 7.485621 5.298765 3.374994 38 H 5.778361 5.021632 5.863049 3.918314 2.338286 39 H 7.205246 5.451000 6.791113 5.584134 3.769032 40 H 1.077597 4.522464 2.228375 3.625478 5.377441 41 H 1.079245 5.177199 3.342220 2.646200 4.737271 42 H 1.079196 5.191526 3.364268 2.603046 4.714623 21 22 23 24 25 21 H 0.000000 22 H 4.403945 0.000000 23 H 4.149826 1.741756 0.000000 24 H 3.496195 1.741127 1.773725 0.000000 25 H 4.015887 2.760759 4.088559 3.486646 0.000000 26 H 2.853677 3.260612 4.192401 3.025796 1.748996 27 H 3.170243 4.043411 4.894143 4.269794 1.747437 28 H 4.827089 2.900255 3.249985 4.133754 3.159391 29 H 4.259623 4.148989 4.231465 4.908983 3.600993 30 H 4.344728 3.627608 3.077897 4.272614 4.299788 31 H 4.386930 6.878072 7.031393 6.997586 5.177145 32 H 3.864135 5.318403 5.687319 5.706074 3.592235 33 H 3.374818 5.972255 6.362006 5.930627 4.002054 34 H 4.100775 7.981520 7.684402 7.485234 6.800448 35 H 2.887993 7.131730 6.916159 6.375566 6.013148 36 H 3.493932 7.627240 7.024334 6.835616 7.005826 37 H 4.834461 7.376575 6.814474 7.332905 6.761333 38 H 4.253042 6.532345 5.628546 6.327646 6.568816 39 H 4.469298 5.978644 5.452597 6.210433 5.643382 40 H 6.592334 7.668772 6.035988 6.512203 9.432629 41 H 6.763428 8.250975 6.587252 7.288512 9.769877 42 H 6.483958 8.530871 6.996525 7.271248 9.873366 26 27 28 29 30 26 H 0.000000 27 H 1.753304 0.000000 28 H 4.309603 3.798440 0.000000 29 H 4.405578 3.374738 1.748056 0.000000 30 H 4.905303 4.449661 1.750582 1.754466 0.000000 31 H 5.153265 3.652891 5.294235 3.689356 5.071912 32 H 3.947610 2.350998 3.692462 2.292942 3.851681 33 H 3.653653 2.283496 5.082920 3.857250 5.147087 34 H 6.081438 5.213092 7.032017 5.520679 6.261917 35 H 4.928218 4.489031 6.823686 5.610280 6.202342 36 H 6.064115 5.639118 7.095090 5.804908 6.064782 37 H 6.684878 5.615691 5.590813 3.968044 4.455042 38 H 6.395488 5.723224 5.110546 3.843327 3.611981 39 H 5.883385 4.868394 3.948761 2.428640 2.783619 40 H 8.673923 9.379295 8.500526 8.528919 7.157433 41 H 9.123061 9.514818 8.483945 8.236889 6.922174 42 H 8.934603 9.508706 9.143902 8.848293 7.710593 31 32 33 34 35 31 H 0.000000 32 H 1.746735 0.000000 33 H 1.746794 1.757958 0.000000 34 H 2.820239 4.095476 3.240693 0.000000 35 H 3.514645 4.223661 2.987177 1.748379 0.000000 36 H 4.117097 4.920355 4.192245 1.745559 1.749980 37 H 3.029297 3.716952 4.253444 3.059711 4.210078 38 H 4.200049 4.325537 4.917852 3.888202 4.473623 39 H 3.314365 3.100068 4.215474 4.236681 4.888432 40 H 9.936899 9.533762 9.660330 8.785380 8.149643 41 H 9.429185 9.233168 9.458296 8.174797 7.881242 42 H 9.595484 9.498243 9.400744 7.995658 7.434524 36 37 38 39 40 36 H 0.000000 37 H 3.444316 0.000000 38 H 3.453360 1.750970 0.000000 39 H 4.418445 1.747603 1.747830 0.000000 40 H 7.195684 8.218533 6.543407 7.838955 0.000000 41 H 6.630797 7.285691 5.634349 7.097277 1.763752 42 H 6.303218 7.787905 6.265024 7.790260 1.763064 41 42 41 H 0.000000 42 H 1.774956 0.000000 Interatomic angles: C1-C2-N3=121.4939 C2-N3-C4=119.1949 N3-C4-C5=121.5066 C2-C1-C6=121.445 C1-C6-C7=122.212 C6-C7-Si8=117.9712 C7-Si8-C9=116.7322 C7-Si8-C10=106.9897 C9-Si8-C10=103.8708 C7-Si8-C11=110.5581 C9-Si8-C11=105.6026 C10-Si8-C11=113.0917 C6-C7-Si12=114.0971 Si8-C7-Si12=110.7918 C7-Si12-C13=113.2472 C7-Si12-C14=109.3365 C13-Si12-C14=104.1752 C7-Si12-C15=110.8199 C13-Si12-C15=108.0323 C14-Si12-C15=111.0593 C2-N3-C16=121.1938 C4-N3-C16=119.6112 C2-C1-H17=117.7444 C6-C1-H17=120.8 C1-C2-H18=121.532 N3-C2-H18=116.974 N3-C4-H19=116.745 C5-C4-H19=121.7483 C4-C5-H20=117.3855 C6-C7-H21=104.7188 Si8-C7-H21=102.8724 Si12-C7-H21=104.5692 Si8-C9-H22=105.9887 Si8-C9-H23=114.2744 H22-C9-H23=106.3763 Si8-C9-H24=113.9883 H22-C9-H24=106.2025 H23-C9-H24=109.3466 Si8-C10-H25=108.9408 Si8-C10-H26=110.351 H25-C10-H26=106.8508 Si8-C10-H27=115.3239 H25-C10-H27=107.2614 H26-C10-H27=107.7495 Si8-C11-H28=109.2023 Si8-C11-H29=114.2105 H28-C11-H29=107.1628 Si8-C11-H30=111.1829 H28-C11-H30=107.0626 H29-C11-H30=107.7085 Si12-C13-H31=107.0245 Si12-C13-H32=115.227 H31-C13-H32=107.0186 Si12-C13-H33=112.0939 H31-C13-H33=106.793 H32-C13-H33=108.2358 Si12-C14-H34=108.7365 Si12-C14-H35=110.2954 H34-C14-H35=106.8069 Si12-C14-H36=116.5366 H34-C14-H36=106.8127 H35-C14-H36=107.1941 Si12-C15-H37=108.9507 Si12-C15-H38=114.9865 H37-C15-H38=107.2782 Si12-C15-H39=111.1359 H37-C15-H39=106.9295 H38-C15-H39=107.2001 N3-C16-H40=108.7865 N3-C16-H41=109.005 H40-C16-H41=109.7198 N3-C16-H42=108.9982 H40-C16-H42=109.6601 H41-C16-H42=110.6379 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.720859 1.214159 -0.391618 2 6 0 -3.074995 1.200078 -0.210880 3 7 0 -3.739894 0.057552 0.013006 4 6 0 -3.059254 -1.101086 0.048256 5 6 0 -1.707900 -1.139168 -0.127733 6 6 0 -0.965785 0.034106 -0.352989 7 6 0 0.551328 0.027212 -0.572445 8 14 0 1.573608 1.588606 0.025311 9 6 0 0.716288 3.272541 -0.113054 10 6 0 3.059958 1.743668 -1.118761 11 6 0 2.052049 1.411335 1.837615 12 14 0 1.429678 -1.629379 -0.021678 13 6 0 3.307770 -1.537366 -0.104124 14 6 0 0.979477 -3.011032 -1.235158 15 6 0 0.944244 -2.091549 1.742772 16 6 0 -5.221068 0.051074 0.219828 17 1 0 -1.257451 2.149996 -0.582331 18 1 0 -3.652464 2.098773 -0.242587 19 1 0 -3.629723 -1.989407 0.219658 20 1 0 -1.237228 -2.091618 -0.094858 21 1 0 0.675612 0.056357 -1.663203 22 1 0 1.486483 4.018193 0.080665 23 1 0 -0.063293 3.438685 0.624795 24 1 0 0.325957 3.489935 -1.104933 25 1 0 3.676032 2.577571 -0.786673 26 1 0 2.735272 1.974993 -2.132354 27 1 0 3.698732 0.872387 -1.167948 28 1 0 2.569951 2.312207 2.160854 29 1 0 2.708214 0.573532 2.044282 30 1 0 1.171200 1.305524 2.468460 31 1 0 3.689774 -2.495308 0.247030 32 1 0 3.759951 -0.770337 0.512796 33 1 0 3.666412 -1.410414 -1.121819 34 1 0 1.581438 -3.888581 -1.004950 35 1 0 1.229421 -2.715972 -2.253110 36 1 0 -0.056791 -3.333623 -1.239900 37 1 0 1.254289 -3.117014 1.937750 38 1 0 -0.117959 -2.029607 1.957208 39 1 0 1.455209 -1.463568 2.466771 40 1 0 -5.588588 1.059967 0.128843 41 1 0 -5.436386 -0.327260 1.207386 42 1 0 -5.678335 -0.571289 -0.533986 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5637986 0.3009171 0.2261436 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1419.0485953301 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65631112 A.U. after 9 cycles Convg = 0.9410D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025570 -0.003890059 0.000052047 2 6 -0.000011214 0.000005020 -0.000003096 3 7 0.000074908 0.000010807 0.000001491 4 6 -0.000008086 -0.000016006 -0.000002345 5 6 -0.000006758 -0.000015587 -0.000033641 6 6 0.000355213 0.004493978 -0.000044715 7 6 -0.001041634 0.001845094 -0.000082639 8 14 -0.000004238 0.000051102 0.000015558 9 6 0.000019025 -0.000019208 0.000038478 10 6 0.000018149 -0.000017407 -0.000006792 11 6 0.000010618 0.000002230 -0.000009316 12 14 0.000712780 -0.002447675 0.000069094 13 6 0.000006461 0.000000431 -0.000011636 14 6 0.000001072 0.000003344 0.000008372 15 6 -0.000015677 -0.000004618 -0.000014044 16 6 -0.000061854 -0.000011927 0.000001959 17 1 -0.000035555 0.000039044 -0.000027260 18 1 -0.000006382 0.000005427 0.000006054 19 1 -0.000003407 -0.000000569 -0.000010905 20 1 0.000009410 -0.000009644 -0.000012968 21 1 -0.000030217 -0.000009266 0.000022866 22 1 0.000007028 0.000004634 -0.000001745 23 1 -0.000031682 -0.000017506 -0.000007580 24 1 0.000009133 -0.000005766 0.000012348 25 1 0.000000996 0.000000640 0.000001572 26 1 -0.000000056 0.000000933 0.000004514 27 1 -0.000021661 -0.000003871 -0.000000012 28 1 0.000000612 0.000001633 0.000002838 29 1 -0.000009742 0.000006914 0.000008347 30 1 -0.000003453 -0.000004687 0.000012178 31 1 0.000002045 -0.000008488 0.000001399 32 1 0.000020310 -0.000011888 -0.000003537 33 1 0.000004746 0.000002243 0.000002256 34 1 -0.000001954 0.000004219 0.000001539 35 1 -0.000002639 0.000000269 -0.000001411 36 1 0.000004764 0.000013217 0.000008077 37 1 -0.000002150 -0.000002233 -0.000009985 38 1 0.000023366 -0.000002773 0.000000638 39 1 -0.000015507 -0.000001794 0.000011103 40 1 -0.000010540 0.000004855 0.000005589 41 1 0.000003913 -0.000008925 0.000006048 42 1 0.000014287 0.000013861 -0.000010739 ------------------------------------------------------------------- Cartesian Forces: Max 0.004493978 RMS 0.000607424 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000053( 1) 3 N 2 -0.000019( 2) 1 -0.000175( 42) 4 C 3 0.000022( 3) 2 -0.000172( 43) 1 -0.000164( 82) 0 5 C 4 0.000047( 4) 3 -0.000013( 44) 2 -0.000054( 83) 0 6 C 1 -0.000006( 5) 2 -0.000149( 45) 3 -0.000242( 84) 0 7 C 6 -0.000069( 6) 1 -0.000077( 46) 2 -0.000164( 85) 0 8 Si 7 -0.000030( 7) 6 -0.000364( 47) 1 -0.000204( 86) 0 9 C 8 0.000016( 8) 7 -0.000170( 48) 6 -0.000088( 87) 0 10 C 8 0.000011( 9) 7 -0.000021( 49) 6 0.000073( 88) 0 11 C 8 0.000004( 10) 7 -0.000020( 50) 6 -0.000084( 89) 0 12 Si 7 0.000047( 11) 6 -0.000202( 51) 1 0.008575( 90) 0 13 C 12 0.000009( 12) 7 0.000127( 52) 6 -0.000098( 91) 0 14 C 12 -0.000012( 13) 7 0.000020( 53) 6 -0.000101( 92) 0 15 C 12 -0.000018( 14) 7 0.000023( 54) 6 0.000005( 93) 0 16 C 3 0.000003( 15) 2 -0.000132( 55) 1 0.000030( 94) 0 17 H 1 0.000043( 16) 2 0.000016( 56) 3 0.000071( 95) 0 18 H 2 0.000009( 17) 1 0.000004( 57) 6 -0.000009( 96) 0 19 H 4 -0.000009( 18) 3 0.000014( 58) 2 0.000001( 97) 0 20 H 5 0.000014( 19) 4 0.000015( 59) 3 0.000017( 98) 0 21 H 7 0.000007( 20) 6 -0.000054( 60) 1 0.000057( 99) 0 22 H 9 -0.000002( 21) 8 -0.000014( 61) 7 -0.000009( 100) 0 23 H 9 -0.000014( 22) 8 0.000071( 62) 7 0.000002( 101) 0 24 H 9 0.000005( 23) 8 -0.000011( 63) 7 0.000027( 102) 0 25 H 10 -0.000001( 24) 8 -0.000003( 64) 7 0.000001( 103) 0 26 H 10 0.000000( 25) 8 -0.000009( 65) 7 0.000000( 104) 0 27 H 10 -0.000017( 26) 8 0.000027( 66) 7 -0.000004( 105) 0 28 H 11 -0.000001( 27) 8 0.000004( 67) 7 0.000005( 106) 0 29 H 11 -0.000011( 28) 8 0.000019( 68) 7 -0.000002( 107) 0 30 H 11 0.000008( 29) 8 -0.000021( 69) 7 -0.000006( 108) 0 31 H 13 -0.000001( 30) 12 -0.000004( 70) 7 0.000017( 109) 0 32 H 13 -0.000020( 31) 12 0.000023( 71) 7 0.000012( 110) 0 33 H 13 -0.000004( 32) 12 -0.000001( 72) 7 -0.000008( 111) 0 34 H 14 -0.000002( 33) 12 -0.000008( 73) 7 0.000005( 112) 0 35 H 14 0.000001( 34) 12 -0.000006( 74) 7 0.000000( 113) 0 36 H 14 0.000007( 35) 12 -0.000020( 75) 7 -0.000021( 114) 0 37 H 15 0.000000( 36) 12 -0.000014( 76) 7 0.000015( 115) 0 38 H 15 -0.000001( 37) 12 0.000014( 77) 7 0.000042( 116) 0 39 H 15 0.000002( 38) 12 -0.000007( 78) 7 0.000036( 117) 0 40 H 16 0.000012( 39) 3 0.000004( 79) 2 -0.000010( 118) 0 41 H 16 -0.000004( 40) 3 0.000015( 80) 2 -0.000015( 119) 0 42 H 16 -0.000008( 41) 3 -0.000018( 81) 2 0.000037( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.008575426 RMS 0.000785853 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 51 out of a maximum of 130 on scan point 7 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 36 38 39 40 41 42 43 44 45 46 48 47 49 51 50 Trust test=-4.56D-01 RLast= 6.62D-02 DXMaxT set to 5.00D-02 Eigenvalues --- 0.00032 0.00083 0.00133 0.00237 0.00439 Eigenvalues --- 0.00727 0.00930 0.02202 0.03580 0.03973 Eigenvalues --- 0.04207 0.07017 0.07563 0.07659 0.07770 Eigenvalues --- 0.07853 0.07995 0.08084 0.08110 0.08274 Eigenvalues --- 0.08458 0.08666 0.08733 0.09214 0.09537 Eigenvalues --- 0.09718 0.10647 0.12982 0.13290 0.15751 Eigenvalues --- 0.16808 0.17564 0.17816 0.18320 0.18498 Eigenvalues --- 0.18678 0.19305 0.19600 0.19872 0.20120 Eigenvalues --- 0.20488 0.20591 0.21249 0.21778 0.22212 Eigenvalues --- 0.23056 0.24296 0.26090 0.26861 0.28278 Eigenvalues --- 0.29930 0.30114 0.30201 0.30621 0.31108 Eigenvalues --- 0.31433 0.31473 0.31731 0.32288 0.32450 Eigenvalues --- 0.32591 0.32838 0.33142 0.33581 0.33737 Eigenvalues --- 0.33809 0.34110 0.34235 0.34450 0.35102 Eigenvalues --- 0.35135 0.35685 0.36251 0.36404 0.37612 Eigenvalues --- 0.37689 0.38329 0.38332 0.38355 0.38404 Eigenvalues --- 0.38439 0.38498 0.38519 0.38540 0.38576 Eigenvalues --- 0.38617 0.38755 0.38963 0.39179 0.39289 Eigenvalues --- 0.39435 0.39515 0.39793 0.40000 0.40470 Eigenvalues --- 0.40724 0.41039 0.41192 0.41253 0.41318 Eigenvalues --- 0.41616 0.43882 0.44686 0.45836 0.47268 Eigenvalues --- 0.48458 0.49104 0.49809 0.51847 0.56233 Eigenvalues --- 0.57959 0.60170 0.61842 0.75970 0.83892 Eigenvalues --- 0.95272 2.11755 3.46846 24.160081000.00000 RFO step: Lambda=-3.72222945D-06. Quartic linear search produced a step of -0.68925. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.915 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.58178 -0.00005 -0.00008 -0.00005 -0.00013 2.58164 r2 2.53363 -0.00002 0.00011 0.00005 0.00016 2.53379 r3 2.54023 0.00002 -0.00007 -0.00008 -0.00015 2.54007 r4 2.57626 0.00005 0.00008 0.00004 0.00011 2.57637 r5 2.64842 -0.00001 0.00008 0.00006 0.00014 2.64856 r6 2.89680 -0.00007 -0.00011 0.00015 0.00003 2.89683 r7 3.70325 -0.00003 0.00002 0.00001 0.00003 3.70327 r8 3.58041 0.00002 0.00000 0.00009 0.00009 3.58050 r9 3.55659 0.00001 0.00004 0.00002 0.00006 3.55665 r10 3.55790 0.00000 0.00004 -0.00008 -0.00004 3.55786 r11 3.69302 0.00005 -0.00003 0.00031 0.00028 3.69330 r12 3.55675 0.00001 0.00005 0.00001 0.00006 3.55681 r13 3.57762 -0.00001 0.00001 0.00003 0.00004 3.57766 r14 3.56680 -0.00002 0.00000 -0.00045 -0.00045 3.56635 r15 2.82620 0.00000 -0.00001 0.00001 0.00000 2.82620 r16 2.00606 0.00004 0.00006 -0.00007 -0.00001 2.00605 r17 2.01956 0.00001 0.00002 0.00001 0.00003 2.01959 r18 2.02115 -0.00001 -0.00002 -0.00002 -0.00004 2.02111 r19 2.00861 0.00001 0.00004 -0.00010 -0.00006 2.00855 r20 2.07530 0.00001 -0.00005 0.00013 0.00008 2.07538 r21 2.05861 0.00000 0.00001 -0.00001 -0.00001 2.05860 r22 2.05257 -0.00001 0.00000 -0.00001 0.00000 2.05257 r23 2.05576 0.00001 -0.00001 0.00001 0.00000 2.05576 r24 2.05731 0.00000 -0.00002 0.00001 -0.00001 2.05730 r25 2.05824 0.00000 -0.00001 0.00001 0.00000 2.05824 r26 2.04369 -0.00002 0.00004 -0.00006 -0.00002 2.04367 r27 2.05649 0.00000 0.00001 -0.00001 0.00000 2.05649 r28 2.04857 -0.00001 -0.00005 0.00007 0.00001 2.04858 r29 2.05716 0.00001 -0.00001 0.00002 0.00002 2.05718 r30 2.05875 0.00000 0.00000 -0.00004 -0.00004 2.05871 r31 2.04701 -0.00002 -0.00004 0.00003 -0.00001 2.04700 r32 2.05316 0.00000 0.00001 0.00000 0.00001 2.05317 r33 2.05750 0.00000 -0.00001 -0.00004 -0.00004 2.05746 r34 2.05777 0.00000 -0.00001 -0.00001 -0.00002 2.05775 r35 2.05098 0.00001 0.00005 0.00002 0.00007 2.05104 r36 2.05774 0.00000 -0.00002 0.00004 0.00002 2.05776 r37 2.05111 0.00000 0.00003 -0.00005 -0.00002 2.05109 r38 2.05244 0.00000 -0.00001 -0.00003 -0.00004 2.05240 r39 2.03636 0.00001 0.00001 0.00001 0.00001 2.03638 r40 2.03948 0.00000 0.00009 0.00001 0.00010 2.03957 r41 2.03938 -0.00001 -0.00009 -0.00002 -0.00011 2.03927 a1 2.12047 -0.00018 0.00000 0.00002 0.00002 2.12049 a2 2.08034 -0.00017 0.00002 -0.00005 -0.00003 2.08031 a3 2.12069 -0.00001 -0.00001 -0.00001 -0.00001 2.12068 a4 2.11961 -0.00015 -0.00006 0.00003 -0.00003 2.11958 a5 2.13300 -0.00008 -0.00007 0.00017 0.00010 2.13310 a6 2.05899 -0.00036 -0.00067 0.00114 0.00047 2.05946 a7 2.03736 -0.00017 -0.00032 0.00012 -0.00020 2.03716 a8 1.86732 -0.00002 -0.00031 0.00026 -0.00005 1.86727 a9 1.92960 -0.00002 0.00038 0.00019 0.00057 1.93018 a10 1.99137 -0.00020 -0.00014 0.00017 0.00002 1.99140 a11 1.97654 0.00013 -0.00011 -0.00082 -0.00094 1.97560 a12 1.90828 0.00002 -0.00013 0.00073 0.00060 1.90889 a13 1.93417 0.00002 -0.00003 0.00058 0.00055 1.93472 a14 2.11523 -0.00013 -0.00037 -0.00027 -0.00064 2.11459 a15 2.05503 0.00002 0.00006 -0.00005 0.00001 2.05504 a16 2.12113 0.00000 0.00006 0.00002 0.00008 2.12121 a17 2.03758 0.00001 0.00006 0.00006 0.00012 2.03771 a18 2.04876 0.00002 0.00004 0.00000 0.00004 2.04880 a19 1.82769 -0.00005 0.00023 -0.00075 -0.00051 1.82717 a20 1.84985 -0.00001 -0.00006 -0.00001 -0.00006 1.84979 a21 1.99446 0.00007 -0.00009 0.00031 0.00022 1.99469 a22 1.98947 -0.00001 0.00011 -0.00018 -0.00007 1.98940 a23 1.90138 0.00000 0.00028 -0.00040 -0.00012 1.90125 a24 1.92599 -0.00001 -0.00007 0.00014 0.00008 1.92606 a25 2.01278 0.00003 -0.00019 0.00026 0.00007 2.01285 a26 1.90594 0.00000 -0.00018 0.00010 -0.00008 1.90586 a27 1.99335 0.00002 0.00035 -0.00022 0.00013 1.99347 a28 1.94051 -0.00002 -0.00012 -0.00002 -0.00014 1.94037 a29 1.86793 0.00000 0.00001 0.00010 0.00011 1.86804 a30 2.01109 0.00002 0.00023 -0.00012 0.00011 2.01120 a31 1.95641 0.00000 -0.00017 -0.00001 -0.00019 1.95622 a32 1.89781 -0.00001 0.00015 -0.00063 -0.00048 1.89733 a33 1.92502 -0.00001 0.00004 0.00119 0.00123 1.92625 a34 2.03395 -0.00002 -0.00027 -0.00048 -0.00075 2.03320 a35 1.90155 -0.00001 -0.00007 -0.00122 -0.00129 1.90026 a36 2.00689 0.00001 -0.00048 0.00041 -0.00006 2.00683 a37 1.93969 -0.00001 0.00055 0.00098 0.00153 1.94122 a38 1.89868 0.00000 0.00000 0.00000 0.00000 1.89868 a39 1.90250 0.00002 0.00013 0.00008 0.00021 1.90270 a40 1.90238 -0.00002 -0.00012 -0.00006 -0.00018 1.90220 d1 -0.01060 -0.00016 0.00012 -0.00014 -0.00003 -0.01062 d2 0.00929 -0.00005 0.00002 0.00012 0.00013 0.00943 d3 0.00161 -0.00024 -0.00022 -0.00022 -0.00044 0.00118 d4 3.12669 -0.00016 0.00007 -0.00120 -0.00113 3.12556 d6 5.68618 -0.00009 0.00044 -0.00017 0.00027 5.68644 d7 3.66584 0.00007 0.00035 0.00046 0.00081 3.66665 d8 1.50958 -0.00008 0.00016 0.00046 0.00063 1.51021 d10 3.26408 -0.00010 -0.00063 0.00072 0.00009 3.26417 d11 1.24524 -0.00010 -0.00050 0.00006 -0.00044 1.24480 d12 5.38618 0.00000 -0.00012 -0.00027 -0.00039 5.38578 d13 3.13375 0.00003 -0.00238 0.00018 -0.00220 3.13155 d14 3.12266 0.00007 -0.00018 0.00005 -0.00013 3.12253 d15 3.14441 -0.00001 0.00002 -0.00021 -0.00019 3.14422 d16 3.15215 0.00000 0.00003 0.00028 0.00031 3.15246 d17 3.14989 0.00002 0.00010 0.00052 0.00062 3.15051 d18 4.86473 0.00006 0.00050 -0.00163 -0.00113 4.86361 d19 3.32271 -0.00001 -0.00044 0.00163 0.00119 3.32389 d20 1.28407 0.00000 -0.00038 0.00161 0.00123 1.28530 d21 5.35490 0.00003 -0.00042 0.00153 0.00112 5.35602 d22 3.18552 0.00000 -0.00082 -0.00174 -0.00256 3.18296 d23 1.14328 0.00000 -0.00102 -0.00150 -0.00251 1.14077 d24 5.29087 0.00000 -0.00073 -0.00191 -0.00265 5.28822 d25 3.19543 0.00001 -0.00167 -0.00222 -0.00389 3.19154 d26 1.10195 0.00000 -0.00178 -0.00220 -0.00398 1.09797 d27 5.25346 -0.00001 -0.00202 -0.00209 -0.00410 5.24936 d28 3.11504 0.00002 0.00108 -0.00147 -0.00039 3.11465 d29 1.04059 0.00001 0.00088 -0.00143 -0.00055 1.04004 d30 5.15305 -0.00001 0.00092 -0.00136 -0.00044 5.15261 d31 3.00242 0.00000 0.00030 -0.01660 -0.01631 2.98611 d32 0.96377 0.00000 0.00011 -0.01693 -0.01682 0.94695 d33 5.10931 -0.00002 0.00028 -0.01814 -0.01785 5.09146 d34 2.91429 0.00002 0.01043 0.02190 0.03233 2.94662 d35 0.81240 0.00004 0.01097 0.02313 0.03409 0.84650 d36 4.96627 0.00004 0.01076 0.02178 0.03254 4.99881 d37 0.02518 -0.00001 0.02438 0.00533 0.02970 0.05489 d38 4.22075 -0.00001 0.02360 0.00521 0.02881 4.24957 d39 2.11147 0.00004 0.02372 0.00543 0.02915 2.14062 d5 6.84739 -0.00020 0.00015 -0.00212 -0.00196 6.84543 d9 2.87979 0.00858 0.00000 0.00000 0.00000 2.87979 Item Value Threshold Converged? Maximum Force 0.000364 0.002500 YES RMS Force 0.000069 0.001667 YES Maximum Displacement 0.034091 0.010000 NO RMS Displacement 0.007523 0.006667 NO Predicted change in Energy=-1.202854D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.366147( 1) 3 3 N 2 1.340825( 2) 1 121.495( 42) 4 4 C 3 1.344150( 3) 2 119.193( 43) 1 -0.609( 82) 0 5 5 C 4 1.363357( 4) 3 121.506( 44) 2 0.540( 83) 0 6 6 C 1 1.401557( 5) 2 121.443( 45) 3 0.067( 84) 0 7 7 C 6 1.532937( 6) 1 122.218( 46) 2 179.082( 85) 0 8 8 Si 7 1.959688( 7) 6 117.998( 47) 1 392.214( 86) 0 9 9 C 8 1.894720( 8) 7 116.721( 48) 6 325.809( 87) 0 10 10 C 8 1.882100( 9) 7 106.987( 49) 6 210.083( 88) 0 11 11 C 8 1.882736( 10) 7 110.591( 50) 6 86.529( 89) 0 12 12 Si 7 1.954412( 11) 6 114.099( 51) 1 165.000( 90) 0 13 13 C 12 1.882180( 12) 7 113.194( 52) 6 187.023( 91) 0 14 14 C 12 1.893214( 13) 7 109.371( 53) 6 71.322( 92) 0 15 15 C 12 1.887229( 14) 7 110.851( 54) 6 308.583( 93) 0 16 16 C 3 1.495560( 15) 2 121.157( 55) 1 179.425( 94) 0 17 17 H 1 1.061554( 16) 2 117.745( 56) 3 178.908( 95) 0 18 18 H 2 1.068722( 17) 1 121.536( 57) 6 180.151( 96) 0 19 19 H 4 1.069523( 18) 3 116.752( 58) 2 180.623( 97) 0 20 20 H 5 1.062878( 19) 4 117.388( 59) 3 180.511( 98) 0 21 21 H 7 1.098245( 20) 6 104.689( 60) 1 278.664( 99) 0 22 22 H 9 1.089367( 21) 8 105.985( 61) 7 190.445(100) 0 23 23 H 9 1.086172( 22) 8 114.287( 62) 7 73.642(101) 0 24 24 H 9 1.087863( 23) 8 113.984( 63) 7 306.877(102) 0 25 25 H 10 1.088677( 24) 8 108.934( 64) 7 182.370(103) 0 26 26 H 10 1.089176( 25) 8 110.355( 65) 7 65.361(104) 0 27 27 H 10 1.081462( 26) 8 115.328( 66) 7 302.993(105) 0 28 28 H 11 1.088247( 27) 8 109.198( 67) 7 182.862(106) 0 29 29 H 11 1.084064( 28) 8 114.218( 68) 7 62.909(107) 0 30 30 H 11 1.088611( 29) 8 111.175( 69) 7 300.766(108) 0 31 31 H 13 1.089422( 30) 12 107.031( 70) 7 178.456(109) 0 32 32 H 13 1.083226( 31) 12 115.233( 71) 7 59.590(110) 0 33 33 H 13 1.086491( 32) 12 112.083( 72) 7 295.223(111) 0 34 34 H 14 1.088759( 33) 12 108.709( 73) 7 171.092(112) 0 35 35 H 14 1.088915( 34) 12 110.366( 74) 7 54.256(113) 0 36 36 H 14 1.085365( 35) 12 116.494( 75) 7 291.719(114) 0 37 37 H 15 1.088921( 36) 12 108.877( 76) 7 168.829(115) 0 38 38 H 15 1.085392( 37) 12 114.983( 77) 7 48.501(116) 0 39 39 H 15 1.086082( 38) 12 111.224( 78) 7 286.411(117) 0 40 40 H 16 1.077604( 39) 3 108.786( 79) 2 3.145(118) 0 41 41 H 16 1.079296( 40) 3 109.017( 80) 2 243.482(119) 0 42 42 H 16 1.079136( 41) 3 108.988( 81) 2 122.648(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.366147 3 7 0 1.143302 0.000000 2.066626 4 6 0 2.315324 -0.012463 1.408637 5 6 0 2.367568 -0.014136 0.046282 6 6 0 1.195748 -0.001405 -0.731128 7 6 0 1.216532 -0.022219 -2.263783 8 14 0 -0.241418 0.876801 -3.215899 9 6 0 -1.951596 0.822329 -2.402087 10 6 0 -0.485945 -0.041615 -4.840405 11 6 0 0.149119 2.703382 -3.452064 12 14 0 2.947113 0.441346 -3.044758 13 6 0 2.892712 0.613358 -4.918272 14 6 0 4.170802 -0.971418 -2.743196 15 6 0 3.594863 2.062606 -2.328120 16 6 0 1.134511 0.012848 3.562104 17 1 0 -0.939333 -0.017908 -0.494195 18 1 0 -0.910880 -0.001327 1.925130 19 1 0 3.202580 -0.022356 2.005763 20 1 0 3.329183 -0.032699 -0.406114 21 1 0 1.067840 -1.077279 -2.530015 22 1 0 -2.651152 1.196429 -3.148671 23 1 0 -2.054580 1.468489 -1.535115 24 1 0 -2.287897 -0.180146 -2.146367 25 1 0 -1.263202 0.458705 -5.415529 26 1 0 -0.835286 -1.056121 -4.653206 27 1 0 0.389589 -0.105669 -5.471989 28 1 0 -0.695085 3.190094 -3.936534 29 1 0 1.023367 2.895762 -4.063518 30 1 0 0.298255 3.200535 -2.495156 31 1 0 3.893381 0.897697 -5.241770 32 1 0 2.211932 1.367937 -5.293142 33 1 0 2.660052 -0.328025 -5.408303 34 1 0 5.077175 -0.776178 -3.313956 35 1 0 3.762822 -1.911314 -3.111820 36 1 0 4.477147 -1.135432 -1.714960 37 1 0 4.633998 2.189944 -2.627676 38 1 0 3.561425 2.130991 -1.245401 39 1 0 3.045835 2.913331 -2.721070 40 1 0 0.113549 -0.034846 3.903561 41 1 0 1.592797 0.926497 3.908655 42 1 0 1.678421 -0.846141 3.923815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366147 0.000000 3 N 2.361796 1.340825 0.000000 4 C 2.710191 2.315747 1.344150 0.000000 5 C 2.368062 2.710649 2.362375 1.363357 0.000000 6 C 1.401557 2.414203 2.798246 2.414988 1.406304 7 C 2.570049 3.828424 4.331084 3.833289 2.580959 8 Si 3.342015 4.671424 5.530940 5.358549 4.271112 9 C 3.202338 4.322561 5.497637 5.781444 5.034814 10 C 4.864915 6.225686 7.096707 6.848247 5.658887 11 C 4.387169 5.526813 6.225159 5.974502 4.954275 12 Si 4.260377 5.323189 5.438268 4.520821 3.177713 13 C 5.738762 6.945351 7.226717 6.383949 5.031532 14 C 5.085702 5.935144 5.765743 4.647592 3.456766 15 C 4.753686 5.552026 5.438592 4.461668 3.384803 16 C 3.738431 2.471742 1.495560 2.456091 3.725878 17 H 1.061554 2.084116 3.300833 3.770092 3.350779 18 H 2.129749 1.068722 2.059050 3.267304 3.778684 19 H 3.778902 3.265903 2.060298 1.069523 2.129995 20 H 3.354021 3.771662 3.300543 2.078856 1.062878 21 H 2.949879 4.181015 4.721793 4.266500 3.075202 22 H 4.286512 5.370627 6.559623 6.848092 6.071305 23 H 2.955392 3.846437 5.035420 5.473112 4.924874 24 H 3.142263 4.195793 5.436441 5.818575 5.148652 25 H 5.579789 6.913553 7.873012 7.719915 6.575519 26 H 4.844112 6.168120 7.084232 6.910970 5.781798 27 H 5.486858 6.850040 7.576936 7.145639 5.862772 28 H 5.114308 6.227220 7.042322 6.920245 5.959006 29 H 5.093614 6.238107 6.780744 6.330198 5.211990 30 H 4.069175 5.024145 5.636256 5.443484 4.590759 31 H 6.590935 7.721971 7.860117 6.895402 5.578803 32 H 5.897563 7.149128 7.561707 6.843248 5.517590 33 H 6.035993 7.285372 7.634310 6.832941 5.471432 34 H 6.112484 6.948634 6.710325 5.523945 4.383364 35 H 5.243603 6.153384 6.109935 5.112281 3.939496 36 H 4.926981 5.552231 5.167603 3.961237 2.968098 37 H 5.759729 6.497724 6.246381 5.149628 4.140619 38 H 4.333116 4.903575 4.621467 3.631953 2.774042 39 H 5.016854 5.871111 5.918543 5.113550 4.085137 40 H 3.905368 2.540193 2.106167 3.327606 4.467621 41 H 4.321225 3.140024 2.110335 2.766547 4.050060 42 H 4.350791 3.174070 2.109849 2.725213 4.025223 6 7 8 9 10 6 C 0.000000 7 C 1.532937 0.000000 8 Si 3.001796 1.959688 0.000000 9 C 3.657378 3.281679 1.894720 0.000000 10 C 4.440255 3.088331 1.882100 2.973202 0.000000 11 C 3.976782 3.159158 1.882736 3.008956 3.140989 12 Si 2.935335 1.954412 3.222676 4.955353 3.904291 13 C 4.559583 3.203100 3.576346 5.462799 3.442437 14 C 3.720254 3.139830 4.806979 6.388868 5.191157 15 C 3.544895 3.163399 4.112340 5.683922 5.233767 16 C 4.293693 5.826570 6.970002 6.763940 8.557512 17 H 2.148250 2.789124 2.948772 2.317482 4.369858 18 H 3.390219 4.698224 5.258276 4.526180 6.778987 19 H 3.393875 4.708865 6.319443 6.834336 7.776606 20 H 2.158277 2.813243 4.633710 5.709781 5.849633 21 H 2.099966 1.098245 2.450107 3.569576 2.970648 22 H 4.698719 4.150555 2.431769 1.089367 3.013776 23 H 3.656722 3.667879 2.542181 1.086172 3.958027 24 H 3.764390 3.509950 2.539510 1.087863 3.244082 25 H 5.310532 4.039043 2.461142 3.112386 1.088677 26 H 4.540949 3.314853 2.480870 3.137237 1.089176 27 H 4.810044 3.314119 2.540346 3.970721 1.081462 28 H 4.902606 4.095281 2.465047 3.088634 3.362241 29 H 4.419063 3.433799 2.528705 3.988720 3.392604 30 H 3.764267 3.359003 2.492079 3.275111 4.077585 31 H 5.332120 4.108549 4.604471 6.498711 4.496876 32 H 4.870288 3.478560 3.251936 5.098123 3.077393 33 H 4.911907 3.473510 3.831027 5.623873 3.209647 34 H 4.726177 4.071349 5.570402 7.265696 5.815318 35 H 3.988147 3.281988 4.880406 6.374253 4.953363 36 H 3.608535 3.488849 5.344788 6.755273 5.966333 37 H 4.496718 4.087194 5.083309 6.729882 6.007482 38 H 3.226146 3.342445 4.462900 5.783072 5.833136 39 H 3.984768 3.488970 3.898505 5.426634 5.069197 40 H 4.759477 6.265210 7.186363 6.690349 8.764496 41 H 4.748288 6.256247 7.357043 7.238718 9.044582 42 H 4.755528 6.259278 7.591431 7.481835 9.063294 11 12 13 14 15 11 C 0.000000 12 Si 3.620977 0.000000 13 C 3.747702 1.882180 0.000000 14 C 5.493686 1.893214 2.979259 0.000000 15 C 3.680625 1.887229 3.049955 3.115974 0.000000 16 C 7.576842 6.864384 8.681513 7.067153 6.704445 17 H 4.164029 4.671268 5.886894 5.663980 5.315144 18 H 6.111732 6.307127 7.853490 6.968345 6.530825 19 H 6.822107 5.078193 6.960058 4.938703 4.825297 20 H 5.184280 2.707976 4.579024 2.655460 2.855695 21 H 3.998453 2.470395 3.448504 3.112077 4.035528 22 H 3.194444 5.649914 5.848580 7.169591 6.358953 23 H 3.171110 5.324563 6.054147 6.794703 5.735681 24 H 3.994825 5.347774 5.928896 6.534303 6.298400 25 H 3.299761 4.831936 4.188413 6.222139 5.975399 26 H 4.067635 4.374477 4.093334 5.358753 5.895651 27 H 3.468241 3.568138 2.662560 4.742722 4.985892 28 H 1.088247 4.649353 4.525005 6.512995 4.718251 29 H 1.084064 3.280675 3.071551 5.157973 3.212219 30 H 1.088611 3.864147 4.392742 5.697660 3.491477 31 H 4.525820 2.435271 1.089422 3.132639 3.152060 32 H 3.070535 2.540530 1.083226 3.976428 3.344611 33 H 4.395576 2.502135 1.086491 3.130354 4.009553 34 H 6.034247 2.468197 3.045737 1.088759 3.350793 35 H 5.871119 2.490962 3.224023 1.088915 4.053941 36 H 6.040352 2.568190 3.978682 1.085365 3.373698 37 H 4.588831 2.465184 3.280934 3.197202 1.088921 38 H 4.103758 2.543612 4.029934 3.498524 1.085392 39 H 2.994895 2.495041 3.184497 4.044418 1.086082 40 H 7.848846 7.518975 9.271928 7.843332 7.439940 41 H 7.708548 7.100668 8.927624 7.382094 6.648035 42 H 8.327153 7.199181 9.043624 7.118756 7.156833 16 17 18 19 20 16 C 0.000000 17 H 4.555803 0.000000 18 H 2.619829 2.419550 0.000000 19 H 2.588503 4.837898 4.114303 0.000000 20 H 4.534911 4.269450 4.838782 2.415220 0.000000 21 H 6.189243 3.048864 4.992126 5.122817 3.273495 22 H 7.795295 3.383960 5.496056 7.894290 6.693040 23 H 6.186343 2.129945 3.929594 6.511387 5.702027 24 H 6.658586 2.138835 4.301772 6.885522 5.882330 25 H 9.302995 4.954955 7.363494 8.674687 6.813641 26 H 8.515522 4.287899 6.662793 7.855883 6.035559 27 H 9.065528 5.152879 7.511290 7.989783 5.857442 28 H 8.346969 4.711755 6.677638 7.798879 6.248599 29 H 8.153139 5.008167 6.928084 7.078174 5.221999 30 H 6.895729 3.986708 5.590425 6.251431 4.899430 31 H 9.268362 6.836148 8.674885 7.338286 4.956564 32 H 9.022888 5.906008 7.983126 7.495887 5.205101 33 H 9.105585 6.099196 8.163181 7.440171 5.055378 34 H 7.965386 6.687630 7.994074 5.690498 3.473295 35 H 7.426418 5.705016 7.131788 5.483766 3.322360 36 H 6.351313 5.663690 6.600552 4.087449 2.060806 37 H 7.436366 6.363047 7.501692 5.330290 3.402650 38 H 5.786929 5.043699 5.882224 3.916087 2.332358 39 H 7.179432 5.425191 6.762987 5.566487 3.757446 40 H 1.077604 4.522069 2.228176 3.625453 5.377138 41 H 1.079296 5.166109 3.326203 2.666968 4.748929 42 H 1.079136 5.201675 3.378303 2.584687 4.704784 21 22 23 24 25 21 H 0.000000 22 H 4.402658 0.000000 23 H 4.149731 1.741688 0.000000 24 H 3.494711 1.741128 1.773714 0.000000 25 H 4.014872 2.758494 4.086998 3.485047 0.000000 26 H 2.851364 3.261132 4.193188 3.026822 1.748985 27 H 3.171634 4.042199 4.893967 4.270157 1.747405 28 H 4.826663 2.902003 3.252531 4.135246 3.157636 29 H 4.258952 4.150514 4.231275 4.909292 3.604938 30 H 4.346627 3.625262 3.075304 4.270695 4.299344 31 H 4.386095 6.877588 7.031595 6.996533 5.178152 32 H 3.863018 5.317684 5.686476 5.705017 3.594195 33 H 3.373583 5.969823 6.360566 5.928262 4.001364 34 H 4.096339 7.977815 7.685358 7.480829 6.792784 35 H 2.880458 7.127307 6.910227 6.367123 6.015396 36 H 3.505863 7.635821 7.033933 6.845766 7.013351 37 H 4.837537 7.371019 6.815516 7.332231 6.748798 38 H 4.261596 6.564447 5.662363 6.353555 6.592688 39 H 4.458019 5.965422 5.432153 6.192623 5.643855 40 H 6.586975 7.674216 6.044833 6.510736 9.433159 41 H 6.763665 8.239528 6.575086 7.276520 9.762990 42 H 6.486767 8.540338 7.006621 7.281644 9.878215 26 27 28 29 30 26 H 0.000000 27 H 1.753306 0.000000 28 H 4.308551 3.794232 0.000000 29 H 4.406779 3.375508 1.748094 0.000000 30 H 4.905223 4.449816 1.750545 1.754546 0.000000 31 H 5.150156 3.651891 5.292707 3.690193 5.076601 32 H 3.946025 2.350412 3.689362 2.293232 3.853479 33 H 3.649340 2.282214 5.079391 3.857459 5.149295 34 H 6.068702 5.203859 7.031209 5.520720 6.270785 35 H 4.924411 4.495493 6.824768 5.614119 6.206005 36 H 6.071369 5.646576 7.099124 5.804727 6.072269 37 H 6.674786 5.601336 5.577861 3.949238 4.453933 38 H 6.411075 5.738227 5.146045 3.868902 3.654325 39 H 5.878162 4.872121 3.943151 2.427520 2.771772 40 H 8.669576 9.379880 8.515940 8.537599 7.172544 41 H 9.117665 9.513651 8.479698 8.231513 6.917794 42 H 8.940252 9.512651 9.149307 8.844684 7.712564 31 32 33 34 35 31 H 0.000000 32 H 1.746721 0.000000 33 H 1.746777 1.757942 0.000000 34 H 2.814194 4.089501 3.229491 0.000000 35 H 3.527645 4.232838 2.999457 1.748404 0.000000 36 H 4.112516 4.919497 4.194583 1.745247 1.750277 37 H 3.008638 3.694158 4.238928 3.076567 4.220623 38 H 4.195495 4.334466 4.918230 3.876603 4.456940 39 H 3.336921 3.114353 4.228054 4.253273 4.893256 40 H 9.939510 9.536791 9.658232 8.790888 8.127355 41 H 9.435242 9.233162 9.461425 8.197933 7.877134 42 H 9.589315 9.494161 9.397897 7.996359 7.414815 36 37 38 39 40 36 H 0.000000 37 H 3.451924 0.000000 38 H 3.424698 1.750592 0.000000 39 H 4.410600 1.747648 1.747996 0.000000 40 H 7.198615 8.248710 6.564336 7.821495 0.000000 41 H 6.648013 7.319073 5.647176 7.071922 1.764194 42 H 6.301773 7.802262 6.255383 7.756156 1.762792 41 42 41 H 0.000000 42 H 1.774770 0.000000 Interatomic angles: C1-C2-N3=121.495 C2-N3-C4=119.1932 N3-C4-C5=121.5058 C2-C1-C6=121.4433 C1-C6-C7=122.2178 C6-C7-Si8=117.9983 C7-Si8-C9=116.7205 C7-Si8-C10=106.9868 C9-Si8-C10=103.8531 C7-Si8-C11=110.591 C9-Si8-C11=105.6046 C10-Si8-C11=113.0853 C6-C7-Si12=114.0986 Si8-C7-Si12=110.8431 C7-Si12-C13=113.1936 C7-Si12-C14=109.3711 C13-Si12-C14=104.2073 C7-Si12-C15=110.8512 C13-Si12-C15=108.0226 C14-Si12-C15=111.022 C2-N3-C16=121.1569 C4-N3-C16=119.6499 C2-C1-H17=117.7452 C6-C1-H17=120.8013 C1-C2-H18=121.5364 N3-C2-H18=116.9686 N3-C4-H19=116.7519 C5-C4-H19=121.7423 C4-C5-H20=117.3878 C6-C7-H21=104.6894 Si8-C7-H21=102.8391 Si12-C7-H21=104.5295 Si8-C9-H22=105.985 Si8-C9-H23=114.2872 H22-C9-H23=106.3706 Si8-C9-H24=113.9843 H22-C9-H24=106.2027 H23-C9-H24=109.3456 Si8-C10-H25=108.9338 Si8-C10-H26=110.3554 H25-C10-H26=106.85 Si8-C10-H27=115.3279 H25-C10-H27=107.2595 H26-C10-H27=107.7504 Si8-C11-H28=109.198 Si8-C11-H29=114.2176 H28-C11-H29=107.1656 Si8-C11-H30=111.1751 H28-C11-H30=107.0586 H29-C11-H30=107.7145 Si12-C13-H31=107.0306 Si12-C13-H32=115.2331 H31-C13-H32=107.0195 Si12-C13-H33=112.0831 H31-C13-H33=106.7925 H32-C13-H33=108.2342 Si12-C14-H34=108.709 Si12-C14-H35=110.3659 H34-C14-H35=106.8114 Si12-C14-H36=116.4938 H34-C14-H36=106.7841 H35-C14-H36=107.2188 Si12-C15-H37=108.8767 Si12-C15-H38=114.9828 H37-C15-H38=107.2444 Si12-C15-H39=111.2238 H37-C15-H39=106.9341 H38-C15-H39=107.2169 N3-C16-H40=108.7863 N3-C16-H41=109.017 H40-C16-H41=109.7563 N3-C16-H42=108.9878 H40-C16-H42=109.6389 H41-C16-H42=110.6213 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.720756 1.214788 -0.388533 2 6 0 -3.074981 1.200754 -0.208995 3 7 0 -3.740462 0.057935 0.012166 4 6 0 -3.060217 -1.100890 0.045765 5 6 0 -1.708647 -1.138981 -0.129024 6 6 0 -0.965980 0.034421 -0.350976 7 6 0 0.551133 0.027123 -0.570549 8 14 0 1.574418 1.588678 0.025111 9 6 0 0.717454 3.272729 -0.114702 10 6 0 3.059749 1.742397 -1.120518 11 6 0 2.054707 1.413715 1.837128 12 14 0 1.428989 -1.630382 -0.021212 13 6 0 3.307034 -1.537274 -0.104162 14 6 0 0.978196 -3.011779 -1.234795 15 6 0 0.944724 -2.094283 1.742851 16 6 0 -5.221451 0.052786 0.220361 17 1 0 -1.256921 2.150824 -0.577189 18 1 0 -3.652271 2.099619 -0.239698 19 1 0 -3.630996 -1.989460 0.214686 20 1 0 -1.238306 -2.091628 -0.098173 21 1 0 0.674784 0.055948 -1.661430 22 1 0 1.488250 4.018374 0.076629 23 1 0 -0.060956 3.440589 0.623993 24 1 0 0.325772 3.488603 -1.106382 25 1 0 3.674947 2.578006 -0.791117 26 1 0 2.734104 1.970540 -2.134525 27 1 0 3.699654 0.871850 -1.167739 28 1 0 2.576591 2.313322 2.157480 29 1 0 2.707802 0.573795 2.044962 30 1 0 1.174237 1.313051 2.469358 31 1 0 3.689778 -2.495127 0.246360 32 1 0 3.759059 -0.770247 0.512864 33 1 0 3.665118 -1.409644 -1.121978 34 1 0 1.592134 -3.883697 -1.015168 35 1 0 1.211695 -2.711082 -2.254988 36 1 0 -0.054547 -3.345533 -1.226605 37 1 0 1.284394 -3.108683 1.946236 38 1 0 -0.120544 -2.064310 1.948717 39 1 0 1.430438 -1.446854 2.467070 40 1 0 -5.591892 1.057885 0.102975 41 1 0 -5.435193 -0.300678 1.217486 42 1 0 -5.677397 -0.590191 -0.516680 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5635644 0.3008714 0.2260675 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1418.9208244807 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65631376 A.U. after 10 cycles Convg = 0.3434D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000039452 -0.003746906 0.000021084 2 6 0.000012856 0.000000382 0.000004405 3 7 -0.000069902 0.000009470 0.000003645 4 6 0.000015295 -0.000006535 -0.000010916 5 6 0.000014050 -0.000004856 0.000005307 6 6 0.000272365 0.004309910 -0.000049599 7 6 -0.000984130 0.001800178 -0.000045365 8 14 0.000006488 0.000043101 0.000008826 9 6 0.000012398 -0.000016424 0.000028313 10 6 0.000024098 -0.000013830 -0.000005823 11 6 0.000007953 0.000002144 -0.000007758 12 14 0.000655045 -0.002354025 0.000022290 13 6 0.000006924 -0.000007769 -0.000014044 14 6 0.000008607 0.000005843 0.000009832 15 6 -0.000008360 -0.000005692 -0.000012876 16 6 0.000046741 0.000000160 0.000000587 17 1 -0.000021476 0.000029319 -0.000018074 18 1 0.000002909 0.000005363 -0.000010762 19 1 0.000003480 -0.000002422 0.000007695 20 1 0.000014190 -0.000009277 -0.000013343 21 1 -0.000030198 -0.000009556 0.000024321 22 1 0.000004817 0.000003246 -0.000001975 23 1 -0.000021722 -0.000012015 -0.000005598 24 1 0.000006075 -0.000005643 0.000005872 25 1 0.000000126 0.000001223 0.000002116 26 1 -0.000003213 -0.000000417 0.000004388 27 1 -0.000024695 -0.000003804 0.000001716 28 1 -0.000000370 0.000004004 0.000004489 29 1 -0.000010242 0.000006412 0.000008404 30 1 0.000001524 -0.000003465 0.000008292 31 1 0.000002372 -0.000006649 0.000001802 32 1 0.000018145 -0.000012452 -0.000001837 33 1 0.000005818 0.000002040 -0.000000068 34 1 0.000003551 0.000006337 0.000009665 35 1 0.000003696 0.000002691 -0.000010393 36 1 -0.000009262 0.000008467 0.000015346 37 1 0.000001478 -0.000003137 -0.000000063 38 1 0.000017740 -0.000003809 0.000006647 39 1 -0.000015585 -0.000003116 0.000002426 40 1 0.000002939 0.000002007 0.000006693 41 1 -0.000009508 -0.000001283 -0.000009038 42 1 -0.000002468 -0.000009217 0.000003369 ------------------------------------------------------------------- Cartesian Forces: Max 0.004309910 RMS 0.000583479 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000012( 1) 3 N 2 0.000010( 2) 1 -0.000048( 42) 4 C 3 0.000047( 3) 2 0.000102( 43) 1 -0.000097( 82) 0 5 C 4 0.000009( 4) 3 0.000060( 44) 2 -0.000029( 83) 0 6 C 1 -0.000050( 5) 2 -0.000100( 45) 3 -0.000174( 84) 0 7 C 6 -0.000055( 6) 1 -0.000005( 46) 2 -0.000122( 85) 0 8 Si 7 -0.000025( 7) 6 -0.000277( 47) 1 -0.000120( 86) 0 9 C 8 0.000011( 8) 7 -0.000119( 48) 6 -0.000083( 87) 0 10 C 8 0.000007( 9) 7 -0.000010( 49) 6 0.000076( 88) 0 11 C 8 0.000007( 10) 7 -0.000023( 50) 6 -0.000071( 89) 0 12 Si 7 0.000037( 11) 6 -0.000169( 51) 1 0.008247( 90) 0 13 C 12 0.000011( 12) 7 0.000120( 52) 6 -0.000118( 91) 0 14 C 12 -0.000009( 13) 7 0.000010( 53) 6 -0.000122( 92) 0 15 C 12 -0.000017( 14) 7 0.000005( 54) 6 0.000021( 93) 0 16 C 3 0.000001( 15) 2 0.000118( 55) 1 0.000005( 94) 0 17 H 1 0.000027( 16) 2 0.000013( 56) 3 0.000053( 95) 0 18 H 2 -0.000008( 17) 1 -0.000015( 57) 6 -0.000009( 96) 0 19 H 4 0.000007( 18) 3 -0.000009( 58) 2 0.000004( 97) 0 20 H 5 0.000019( 19) 4 0.000012( 59) 3 0.000016( 98) 0 21 H 7 0.000007( 20) 6 -0.000057( 60) 1 0.000056( 99) 0 22 H 9 -0.000001( 21) 8 -0.000011( 61) 7 -0.000006( 100) 0 23 H 9 -0.000010( 22) 8 0.000048( 62) 7 0.000002( 101) 0 24 H 9 0.000005( 23) 8 -0.000011( 63) 7 0.000014( 102) 0 25 H 10 -0.000001( 24) 8 -0.000005( 64) 7 0.000000( 103) 0 26 H 10 0.000002( 25) 8 -0.000009( 65) 7 0.000005( 104) 0 27 H 10 -0.000021( 26) 8 0.000028( 66) 7 -0.000004( 105) 0 28 H 11 0.000000( 27) 8 0.000007( 67) 7 0.000010( 106) 0 29 H 11 -0.000012( 28) 8 0.000018( 68) 7 -0.000002( 107) 0 30 H 11 0.000006( 29) 8 -0.000014( 69) 7 0.000004( 108) 0 31 H 13 0.000000( 30) 12 -0.000005( 70) 7 0.000013( 109) 0 32 H 13 -0.000019( 31) 12 0.000019( 71) 7 0.000009( 110) 0 33 H 13 -0.000003( 32) 12 0.000003( 72) 7 -0.000010( 111) 0 34 H 14 -0.000001( 33) 12 -0.000001( 73) 7 0.000023( 112) 0 35 H 14 0.000000( 34) 12 -0.000003( 74) 7 0.000022( 113) 0 36 H 14 0.000011( 35) 12 -0.000033( 75) 7 0.000007( 114) 0 37 H 15 0.000001( 36) 12 -0.000006( 76) 7 -0.000004( 115) 0 38 H 15 0.000006( 37) 12 0.000007( 77) 7 0.000034( 116) 0 39 H 15 0.000005( 38) 12 -0.000019( 78) 7 0.000023( 117) 0 40 H 16 -0.000001( 39) 3 0.000015( 79) 2 -0.000003( 118) 0 41 H 16 -0.000008( 40) 3 -0.000014( 80) 2 0.000015( 119) 0 42 H 16 0.000007( 41) 3 0.000002( 81) 2 -0.000014( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.008246539 RMS 0.000754604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 52 out of a maximum of 130 on scan point 7 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 36 38 39 40 41 42 43 44 45 46 48 47 49 51 50 52 Trust test= 1.63D+00 RLast= 4.43D-02 DXMaxT set to 7.07D-02 Eigenvalues --- 0.00004 0.00038 0.00164 0.00248 0.00440 Eigenvalues --- 0.00727 0.00927 0.02203 0.03580 0.03976 Eigenvalues --- 0.04208 0.07023 0.07563 0.07660 0.07769 Eigenvalues --- 0.07854 0.07995 0.08084 0.08110 0.08274 Eigenvalues --- 0.08459 0.08668 0.08733 0.09215 0.09537 Eigenvalues --- 0.09717 0.10645 0.12981 0.13289 0.15751 Eigenvalues --- 0.16808 0.17564 0.17816 0.18320 0.18498 Eigenvalues --- 0.18678 0.19305 0.19600 0.19872 0.20120 Eigenvalues --- 0.20488 0.20591 0.21249 0.21778 0.22212 Eigenvalues --- 0.23056 0.24296 0.26090 0.26862 0.28278 Eigenvalues --- 0.29930 0.30114 0.30201 0.30621 0.31108 Eigenvalues --- 0.31433 0.31474 0.31731 0.32289 0.32450 Eigenvalues --- 0.32592 0.32838 0.33143 0.33582 0.33737 Eigenvalues --- 0.33810 0.34110 0.34235 0.34450 0.35101 Eigenvalues --- 0.35135 0.35686 0.36251 0.36404 0.37612 Eigenvalues --- 0.37690 0.38329 0.38332 0.38355 0.38404 Eigenvalues --- 0.38439 0.38498 0.38519 0.38540 0.38576 Eigenvalues --- 0.38617 0.38755 0.38963 0.39179 0.39289 Eigenvalues --- 0.39435 0.39515 0.39793 0.40001 0.40471 Eigenvalues --- 0.40724 0.41039 0.41192 0.41253 0.41318 Eigenvalues --- 0.41616 0.43882 0.44686 0.45837 0.47268 Eigenvalues --- 0.48459 0.49104 0.49810 0.51847 0.56233 Eigenvalues --- 0.57959 0.60173 0.61842 0.75969 0.83892 Eigenvalues --- 0.95310 2.11755 3.46847 24.160081000.00000 RFO step: Lambda=-9.53911673D-06. Quartic linear search produced a step of -0.05140. Maximum step size ( 0.071) exceeded in Quadratic search. -- Step size scaled by 0.186 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.58164 -0.00001 0.00000 0.00008 0.00008 2.58172 r2 2.53379 0.00001 0.00000 -0.00011 -0.00011 2.53368 r3 2.54007 0.00005 0.00000 0.00012 0.00013 2.54020 r4 2.57637 0.00001 0.00000 -0.00008 -0.00008 2.57630 r5 2.64856 -0.00005 0.00000 -0.00010 -0.00010 2.64846 r6 2.89683 -0.00006 -0.00001 0.00003 0.00002 2.89685 r7 3.70327 -0.00003 0.00000 -0.00007 -0.00007 3.70320 r8 3.58050 0.00001 0.00000 0.00009 0.00009 3.58059 r9 3.55665 0.00001 0.00000 -0.00002 -0.00002 3.55663 r10 3.55786 0.00001 0.00000 -0.00001 0.00000 3.55785 r11 3.69330 0.00004 -0.00002 -0.00007 -0.00008 3.69322 r12 3.55681 0.00001 0.00000 0.00000 0.00000 3.55680 r13 3.57766 -0.00001 0.00000 0.00006 0.00006 3.57771 r14 3.56635 -0.00002 0.00002 -0.00010 -0.00008 3.56627 r15 2.82620 0.00000 0.00000 -0.00001 -0.00001 2.82619 r16 2.00605 0.00003 0.00001 0.00005 0.00005 2.00610 r17 2.01959 -0.00001 0.00000 -0.00002 -0.00002 2.01957 r18 2.02111 0.00001 0.00000 0.00003 0.00003 2.02114 r19 2.00855 0.00002 0.00001 0.00003 0.00003 2.00858 r20 2.07538 0.00001 -0.00001 -0.00002 -0.00003 2.07535 r21 2.05860 0.00000 0.00000 -0.00001 -0.00001 2.05860 r22 2.05257 -0.00001 0.00000 -0.00001 -0.00001 2.05256 r23 2.05576 0.00000 0.00000 0.00001 0.00001 2.05577 r24 2.05730 0.00000 0.00000 0.00000 0.00000 2.05730 r25 2.05824 0.00000 0.00000 0.00002 0.00002 2.05826 r26 2.04367 -0.00002 0.00000 -0.00006 -0.00005 2.04361 r27 2.05649 0.00000 0.00000 0.00000 0.00000 2.05649 r28 2.04858 -0.00001 0.00000 0.00000 -0.00001 2.04858 r29 2.05718 0.00001 0.00000 0.00001 0.00001 2.05718 r30 2.05871 0.00000 0.00000 -0.00001 -0.00001 2.05870 r31 2.04700 -0.00002 0.00000 -0.00003 -0.00003 2.04697 r32 2.05317 0.00000 0.00000 0.00002 0.00002 2.05319 r33 2.05746 0.00000 0.00000 -0.00002 -0.00002 2.05744 r34 2.05775 0.00000 0.00000 -0.00001 -0.00001 2.05774 r35 2.05104 0.00001 0.00000 0.00006 0.00006 2.05111 r36 2.05776 0.00000 0.00000 -0.00002 -0.00002 2.05774 r37 2.05109 0.00001 0.00000 0.00006 0.00007 2.05116 r38 2.05240 0.00000 0.00000 0.00001 0.00001 2.05241 r39 2.03638 0.00000 0.00000 -0.00005 -0.00005 2.03633 r40 2.03957 -0.00001 0.00000 -0.00005 -0.00005 2.03953 r41 2.03927 0.00001 0.00000 0.00010 0.00010 2.03937 a1 2.12049 -0.00005 0.00000 -0.00001 -0.00001 2.12048 a2 2.08031 0.00010 0.00000 0.00002 0.00002 2.08034 a3 2.12068 0.00006 0.00000 0.00000 0.00000 2.12067 a4 2.11958 -0.00010 0.00000 -0.00004 -0.00004 2.11954 a5 2.13310 0.00000 -0.00001 -0.00002 -0.00003 2.13307 a6 2.05946 -0.00028 -0.00007 -0.00060 -0.00068 2.05878 a7 2.03716 -0.00012 -0.00001 -0.00049 -0.00050 2.03666 a8 1.86727 -0.00001 -0.00002 0.00016 0.00014 1.86741 a9 1.93018 -0.00002 0.00000 0.00006 0.00006 1.93024 a10 1.99140 -0.00017 -0.00001 -0.00025 -0.00026 1.99113 a11 1.97560 0.00012 0.00004 -0.00014 -0.00010 1.97551 a12 1.90889 0.00001 -0.00004 -0.00007 -0.00011 1.90877 a13 1.93472 0.00001 -0.00003 -0.00013 -0.00016 1.93456 a14 2.11459 0.00012 0.00001 0.00042 0.00043 2.11502 a15 2.05504 0.00001 0.00000 0.00002 0.00002 2.05507 a16 2.12121 -0.00002 0.00000 -0.00006 -0.00006 2.12115 a17 2.03771 -0.00001 0.00000 -0.00009 -0.00009 2.03761 a18 2.04880 0.00001 0.00000 0.00007 0.00007 2.04888 a19 1.82717 -0.00006 0.00004 0.00003 0.00008 1.82725 a20 1.84979 -0.00001 0.00000 -0.00003 -0.00004 1.84975 a21 1.99469 0.00005 -0.00002 0.00005 0.00003 1.99472 a22 1.98940 -0.00001 0.00001 -0.00003 -0.00002 1.98938 a23 1.90125 0.00000 0.00003 -0.00032 -0.00029 1.90096 a24 1.92606 -0.00001 -0.00001 0.00012 0.00011 1.92618 a25 2.01285 0.00003 -0.00002 0.00021 0.00019 2.01304 a26 1.90586 0.00001 -0.00001 0.00007 0.00006 1.90593 a27 1.99347 0.00002 0.00002 0.00010 0.00012 1.99360 a28 1.94037 -0.00001 0.00000 -0.00017 -0.00017 1.94020 a29 1.86804 -0.00001 0.00000 -0.00007 -0.00007 1.86797 a30 2.01120 0.00002 0.00001 0.00011 0.00013 2.01132 a31 1.95622 0.00000 0.00000 -0.00009 -0.00010 1.95612 a32 1.89733 0.00000 0.00004 0.00010 0.00014 1.89746 a33 1.92625 0.00000 -0.00006 0.00028 0.00022 1.92647 a34 2.03320 -0.00003 0.00002 -0.00046 -0.00044 2.03276 a35 1.90026 -0.00001 0.00006 -0.00016 -0.00010 1.90016 a36 2.00683 0.00001 -0.00003 -0.00074 -0.00077 2.00606 a37 1.94122 -0.00002 -0.00004 0.00089 0.00085 1.94207 a38 1.89868 0.00001 0.00000 -0.00006 -0.00006 1.89862 a39 1.90270 -0.00001 0.00000 -0.00007 -0.00007 1.90263 a40 1.90220 0.00000 0.00000 0.00012 0.00012 1.90232 d1 -0.01062 -0.00010 0.00001 0.00004 0.00005 -0.01057 d2 0.00943 -0.00003 -0.00001 0.00010 0.00009 0.00952 d3 0.00118 -0.00017 0.00001 -0.00019 -0.00018 0.00099 d4 3.12556 -0.00012 0.00006 0.00016 0.00022 3.12579 d6 5.68644 -0.00008 0.00002 -0.00054 -0.00052 5.68592 d7 3.66665 0.00008 -0.00002 -0.00032 -0.00034 3.66631 d8 1.51021 -0.00007 -0.00002 -0.00061 -0.00063 1.50958 d10 3.26417 -0.00012 -0.00005 -0.00121 -0.00126 3.26291 d11 1.24480 -0.00012 -0.00001 -0.00120 -0.00121 1.24359 d12 5.38578 0.00002 0.00001 -0.00073 -0.00071 5.38507 d13 3.13155 0.00001 -0.00006 0.00203 0.00196 3.13352 d14 3.12253 0.00005 -0.00001 0.00022 0.00021 3.12274 d15 3.14422 -0.00001 0.00001 -0.00016 -0.00015 3.14408 d16 3.15246 0.00000 -0.00001 -0.00003 -0.00004 3.15241 d17 3.15051 0.00002 -0.00002 -0.00028 -0.00030 3.15020 d18 4.86361 0.00006 0.00010 -0.00023 -0.00014 4.86347 d19 3.32389 -0.00001 -0.00009 0.00065 0.00056 3.32445 d20 1.28530 0.00000 -0.00009 0.00072 0.00063 1.28593 d21 5.35602 0.00001 -0.00009 0.00062 0.00053 5.35655 d22 3.18296 0.00000 0.00007 -0.00629 -0.00622 3.17673 d23 1.14077 0.00001 0.00005 -0.00617 -0.00611 1.13465 d24 5.28822 0.00000 0.00008 -0.00653 -0.00645 5.28177 d25 3.19154 0.00001 0.00008 -0.00136 -0.00128 3.19026 d26 1.09797 0.00000 0.00007 -0.00153 -0.00145 1.09652 d27 5.24936 0.00000 0.00006 -0.00155 -0.00149 5.24787 d28 3.11465 0.00001 0.00010 0.00310 0.00320 3.11785 d29 1.04004 0.00001 0.00009 0.00304 0.00313 1.04318 d30 5.15261 -0.00001 0.00009 0.00296 0.00305 5.15566 d31 2.98611 0.00002 0.00086 -0.00218 -0.00132 2.98479 d32 0.94695 0.00002 0.00087 -0.00251 -0.00164 0.94531 d33 5.09146 0.00001 0.00094 -0.00247 -0.00154 5.08992 d34 2.94662 0.00000 -0.00088 0.02087 0.01999 2.96661 d35 0.84650 0.00003 -0.00093 0.02186 0.02092 0.86742 d36 4.99881 0.00002 -0.00087 0.02144 0.02057 5.01938 d37 0.05489 0.00000 0.00029 -0.03454 -0.03425 0.02064 d38 4.24957 0.00002 0.00028 -0.03369 -0.03341 4.21615 d39 2.14062 -0.00001 0.00027 -0.03400 -0.03373 2.10689 d5 6.84543 -0.00012 0.00011 -0.00028 -0.00017 6.84526 d9 2.87979 0.00825 0.00000 0.00000 0.00000 2.87979 Item Value Threshold Converged? Maximum Force 0.000277 0.002500 YES RMS Force 0.000052 0.001667 YES Maximum Displacement 0.034247 0.010000 NO RMS Displacement 0.006364 0.006667 YES Predicted change in Energy=-1.702298D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.366187( 1) 3 3 N 2 1.340768( 2) 1 121.494( 42) 4 4 C 3 1.344216( 3) 2 119.195( 43) 1 -0.605( 82) 0 5 5 C 4 1.363317( 4) 3 121.506( 44) 2 0.545( 83) 0 6 6 C 1 1.401503( 5) 2 121.441( 45) 3 0.057( 84) 0 7 7 C 6 1.532945( 6) 1 122.216( 46) 2 179.094( 85) 0 8 8 Si 7 1.959651( 7) 6 117.959( 47) 1 392.204( 86) 0 9 9 C 8 1.894767( 8) 7 116.692( 48) 6 325.779( 87) 0 10 10 C 8 1.882089( 9) 7 106.995( 49) 6 210.064( 88) 0 11 11 C 8 1.882734( 10) 7 110.595( 50) 6 86.493( 89) 0 12 12 Si 7 1.954367( 11) 6 114.083( 51) 1 165.000( 90) 0 13 13 C 12 1.882180( 12) 7 113.188( 52) 6 186.951( 91) 0 14 14 C 12 1.893245( 13) 7 109.365( 53) 6 71.252( 92) 0 15 15 C 12 1.887189( 14) 7 110.842( 54) 6 308.542( 93) 0 16 16 C 3 1.495556( 15) 2 121.181( 55) 1 179.537( 94) 0 17 17 H 1 1.061582( 16) 2 117.747( 56) 3 178.920( 95) 0 18 18 H 2 1.068712( 17) 1 121.533( 57) 6 180.142( 96) 0 19 19 H 4 1.069539( 18) 3 116.747( 58) 2 180.620( 97) 0 20 20 H 5 1.062895( 19) 4 117.392( 59) 3 180.493( 98) 0 21 21 H 7 1.098230( 20) 6 104.694( 60) 1 278.656( 99) 0 22 22 H 9 1.089362( 21) 8 105.983( 61) 7 190.477(100) 0 23 23 H 9 1.086168( 22) 8 114.289( 62) 7 73.678(101) 0 24 24 H 9 1.087869( 23) 8 113.983( 63) 7 306.908(102) 0 25 25 H 10 1.088678( 24) 8 108.917( 64) 7 182.013(103) 0 26 26 H 10 1.089185( 25) 8 110.362( 65) 7 65.011(104) 0 27 27 H 10 1.081434( 26) 8 115.339( 66) 7 302.623(105) 0 28 28 H 11 1.088246( 27) 8 109.202( 67) 7 182.788(106) 0 29 29 H 11 1.084062( 28) 8 114.225( 68) 7 62.826(107) 0 30 30 H 11 1.088615( 29) 8 111.165( 69) 7 300.681(108) 0 31 31 H 13 1.089415( 30) 12 107.027( 70) 7 178.639(109) 0 32 32 H 13 1.083208( 31) 12 115.240( 71) 7 59.770(110) 0 33 33 H 13 1.086499( 32) 12 112.078( 72) 7 295.398(111) 0 34 34 H 14 1.088750( 33) 12 108.717( 73) 7 171.016(112) 0 35 35 H 14 1.088907( 34) 12 110.379( 74) 7 54.162(113) 0 36 36 H 14 1.085399( 35) 12 116.468( 75) 7 291.631(114) 0 37 37 H 15 1.088908( 36) 12 108.871( 76) 7 169.974(115) 0 38 38 H 15 1.085428( 37) 12 114.939( 77) 7 49.699(116) 0 39 39 H 15 1.086088( 38) 12 111.273( 78) 7 287.589(117) 0 40 40 H 16 1.077578( 39) 3 108.783( 79) 2 1.183(118) 0 41 41 H 16 1.079271( 40) 3 109.013( 80) 2 241.568(119) 0 42 42 H 16 1.079189( 41) 3 108.995( 81) 2 120.716(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.366187 3 7 0 1.143261 0.000000 2.066625 4 6 0 2.315350 -0.012399 1.408620 5 6 0 2.367612 -0.013897 0.046306 6 6 0 1.195732 -0.001186 -0.731051 7 6 0 1.216531 -0.021706 -2.263717 8 14 0 -0.242143 0.877476 -3.214492 9 6 0 -1.951708 0.820907 -2.399428 10 6 0 -0.487169 -0.039570 -4.839684 11 6 0 0.147240 2.704520 -3.448968 12 14 0 2.947245 0.442174 -3.044099 13 6 0 2.893622 0.612511 -4.917788 14 6 0 4.171418 -0.969801 -2.740608 15 6 0 3.593846 2.063917 -2.327624 16 6 0 1.135114 0.010335 3.562123 17 1 0 -0.939350 -0.017711 -0.494232 18 1 0 -0.910906 -0.001360 1.925108 19 1 0 3.202556 -0.022252 2.005849 20 1 0 3.329221 -0.032131 -0.406156 21 1 0 1.068060 -1.076712 -2.530228 22 1 0 -2.652146 1.194733 -3.145317 23 1 0 -2.054735 1.466542 -1.532075 24 1 0 -2.286839 -0.182047 -2.144027 25 1 0 -1.269334 0.457491 -5.410971 26 1 0 -0.830164 -1.056364 -4.653112 27 1 0 0.386284 -0.097467 -5.474685 28 1 0 -0.696836 3.191005 -3.933888 29 1 0 1.022000 2.898129 -4.059296 30 1 0 0.294852 3.200977 -2.491459 31 1 0 3.895102 0.893933 -5.241307 32 1 0 2.214875 1.368409 -5.293635 33 1 0 2.658739 -0.328825 -5.406866 34 1 0 5.077573 -0.775435 -3.311995 35 1 0 3.763595 -1.910584 -3.107115 36 1 0 4.478089 -1.131501 -1.712067 37 1 0 4.626767 2.201537 -2.643622 38 1 0 3.578455 2.123878 -1.243963 39 1 0 3.031688 2.913218 -2.704789 40 1 0 0.113185 -0.004058 3.903633 41 1 0 1.622801 0.908018 3.910192 42 1 0 1.650698 -0.866663 3.922261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366187 0.000000 3 N 2.361776 1.340768 0.000000 4 C 2.710205 2.315772 1.344216 0.000000 5 C 2.368105 2.710694 2.362396 1.363317 0.000000 6 C 1.401503 2.414163 2.798168 2.414925 1.406325 7 C 2.569987 3.828397 4.331016 3.833217 2.580941 8 Si 3.340892 4.670248 5.529874 5.357781 4.270617 9 C 3.200048 4.320059 5.495302 5.779568 5.033392 10 C 4.864302 6.225089 7.096264 6.848077 5.658916 11 C 4.385372 5.524656 6.223202 5.973149 4.953461 12 Si 4.260084 5.322818 5.437773 4.520247 3.177197 13 C 5.738716 6.945254 7.226407 6.383443 5.031034 14 C 5.084503 5.933549 5.763656 4.645180 3.454614 15 C 4.753242 5.551551 5.438248 4.461520 3.384746 16 C 3.738624 2.471988 1.495556 2.455819 3.725669 17 H 1.061582 2.084191 3.300844 3.770139 3.350849 18 H 2.129740 1.068712 2.059037 3.267355 3.778721 19 H 3.778927 3.265888 2.060311 1.069539 2.130026 20 H 3.354058 3.771729 3.300621 2.078879 1.062895 21 H 2.949935 4.181161 4.721866 4.266499 3.075213 22 H 4.284190 5.367954 6.557198 6.846278 6.070026 23 H 2.952954 3.843515 5.032749 5.471069 4.923428 24 H 3.140004 4.193373 5.433996 5.816376 5.146819 25 H 5.576658 6.910165 7.870474 7.718652 6.575063 26 H 4.843194 6.167417 7.082738 6.908597 5.779017 27 H 5.489161 6.852463 7.579833 7.149016 5.866344 28 H 5.113078 6.225663 7.040925 6.919353 5.958538 29 H 5.091318 6.235343 6.777961 6.327877 5.210233 30 H 4.067008 5.021416 5.634019 5.442317 4.590424 31 H 6.591073 7.722041 7.859874 6.894823 5.578193 32 H 5.899219 7.150625 7.562693 6.843752 5.518067 33 H 6.034171 7.283630 7.632684 6.831463 5.470011 34 H 6.111657 6.947548 6.708924 5.522346 4.382010 35 H 5.241101 6.150236 6.106068 5.108070 3.935766 36 H 4.925926 5.550606 5.165258 3.958348 2.965642 37 H 5.765629 6.506328 6.258435 5.163800 4.153028 38 H 4.343229 4.912136 4.626124 3.632535 2.775070 39 H 4.999385 5.852420 5.900795 5.098285 4.071551 40 H 3.905275 2.539972 2.106103 3.327865 4.467830 41 H 4.329848 3.151181 2.110260 2.754025 4.041570 42 H 4.342814 3.163767 2.109972 2.736771 4.032889 6 7 8 9 10 6 C 0.000000 7 C 1.532945 0.000000 8 Si 3.001168 1.959651 0.000000 9 C 3.655912 3.281181 1.894767 0.000000 10 C 4.440100 3.088449 1.882089 2.973238 0.000000 11 C 3.975833 3.159194 1.882734 3.009171 3.141114 12 Si 2.935057 1.954367 3.223464 4.955682 3.905304 13 C 4.559411 3.202961 3.578330 5.464686 3.443989 14 C 3.719038 3.139692 4.807964 6.388717 5.193638 15 C 3.544665 3.163152 4.112054 5.683607 5.233525 16 C 4.293617 5.826497 6.969310 6.762070 8.557140 17 H 2.148239 2.789071 2.947418 2.314718 4.368970 18 H 3.390148 4.698154 5.256908 4.523383 6.778157 19 H 3.393878 4.708874 6.318815 6.832555 7.776612 20 H 2.158307 2.813201 4.633441 5.708679 5.849876 21 H 2.100022 1.098230 2.450245 3.568903 2.971194 22 H 4.697347 4.150133 2.431779 1.089362 3.013554 23 H 3.655325 3.667610 2.542247 1.086168 3.958019 24 H 3.762646 3.509079 2.539540 1.087869 3.244329 25 H 5.309293 4.039104 2.460900 3.109196 1.088678 26 H 4.538746 3.311901 2.480954 3.140239 1.089185 27 H 4.813163 3.317433 2.540454 3.970746 1.081434 28 H 4.902046 4.095357 2.465095 3.089763 3.361701 29 H 4.417400 3.433275 2.528792 3.989104 3.393622 30 H 3.763571 3.359619 2.491947 3.274176 4.077605 31 H 5.332003 4.108428 4.607065 6.501292 4.498559 32 H 4.871511 3.479872 3.255885 5.102608 3.080506 33 H 4.910294 3.471840 3.831029 5.623414 3.209688 34 H 4.725402 4.071196 5.571445 7.265802 5.817361 35 H 3.985649 3.281267 4.881674 6.373896 4.956963 36 H 3.607475 3.489087 5.345453 6.754750 5.968927 37 H 4.503546 4.088624 5.077925 6.726225 5.999799 38 H 3.233628 3.349942 4.475877 5.797890 5.842860 39 H 3.969903 3.478953 3.888703 5.413431 5.065480 40 H 4.759433 6.265292 7.181299 6.683780 8.763976 41 H 4.748703 6.256724 7.364786 7.252310 9.050427 42 H 4.754929 6.258496 7.586706 7.469201 9.056833 11 12 13 14 15 11 C 0.000000 12 Si 3.622452 0.000000 13 C 3.751873 1.882180 0.000000 14 C 5.495126 1.893245 2.979359 0.000000 15 C 3.680608 1.887189 3.050548 3.115700 0.000000 16 C 7.575614 6.863853 8.681236 7.064292 6.704601 17 H 4.161932 4.671075 5.886994 5.663270 5.314543 18 H 6.109185 6.306748 7.853438 6.966836 6.530228 19 H 6.820943 5.077682 6.959534 4.936132 4.825370 20 H 5.183914 2.707326 4.578224 2.652958 2.855781 21 H 3.998713 2.470306 3.447694 3.112317 4.035367 22 H 3.195031 5.650643 5.851169 7.170078 6.358971 23 H 3.171082 5.324975 6.056292 6.794211 5.735523 24 H 3.994981 5.347468 5.929776 6.533417 6.297659 25 H 3.302315 4.835479 4.194934 6.226538 5.978140 26 H 4.068111 4.370739 4.089227 5.355463 5.892021 27 H 3.465805 3.571762 2.664760 4.750092 4.986384 28 H 1.088246 4.650497 4.528584 6.514300 4.718088 29 H 1.084062 3.281602 3.076366 5.159326 3.210761 30 H 1.088615 3.866730 4.397822 5.699581 3.493295 31 H 4.531796 2.435209 1.089415 3.131030 3.154231 32 H 3.076216 2.540608 1.083208 3.976585 3.344027 33 H 4.397973 2.502067 1.086499 3.131769 4.010158 34 H 6.036309 2.468326 3.045424 1.088750 3.351470 35 H 5.873165 2.491157 3.225119 1.088907 4.053773 36 H 6.040541 2.567926 3.978537 1.085399 3.372165 37 H 4.579054 2.465063 3.271181 3.205329 1.088908 38 H 4.119761 2.543039 4.031156 3.487463 1.085428 39 H 2.986200 2.495661 3.195259 4.046987 1.086088 40 H 7.835706 7.516781 9.269760 7.845244 7.431021 41 H 7.717638 7.094599 8.923875 7.365786 6.643152 42 H 8.327589 7.205849 9.048717 7.124499 7.171135 16 17 18 19 20 16 C 0.000000 17 H 4.556117 0.000000 18 H 2.620335 2.419562 0.000000 19 H 2.587927 4.837955 4.114307 0.000000 20 H 4.534661 4.269504 4.838844 2.415349 0.000000 21 H 6.188934 3.049009 4.992264 5.122885 3.273480 22 H 7.793324 3.381116 5.492883 7.892598 6.692156 23 H 6.184378 2.127019 3.926218 6.509418 5.700938 24 H 6.656345 2.136482 4.299267 6.883347 5.880714 25 H 9.300416 4.950660 7.359148 8.673937 6.814295 26 H 8.514121 4.288007 6.662772 7.853278 6.032095 27 H 9.068422 5.154472 7.513246 7.993462 5.861325 28 H 8.346430 4.710191 6.675691 7.798125 6.248410 29 H 8.150962 5.005866 6.925045 7.075976 5.220644 30 H 6.894352 3.983983 5.587027 6.250578 4.899884 31 H 9.268154 6.836501 8.675066 7.337595 4.955452 32 H 9.024118 5.908023 7.984799 7.496127 5.204875 33 H 9.103803 6.097295 8.161338 7.438956 5.054174 34 H 7.963285 6.687099 7.993017 5.688799 3.471762 35 H 7.421427 5.703316 7.128770 5.479322 3.318500 36 H 6.347941 5.663241 6.599055 4.084155 2.057648 37 H 7.450120 6.366050 7.509452 5.347074 3.417478 38 H 5.790980 5.055597 5.891860 3.912602 2.326459 39 H 7.162256 5.407961 6.743497 5.553044 3.747976 40 H 1.077578 4.522082 2.227854 3.625758 5.377542 41 H 1.079271 5.178855 3.344727 2.643397 4.735675 42 H 1.079189 5.189843 3.361426 2.606516 4.716892 21 22 23 24 25 21 H 0.000000 22 H 4.402015 0.000000 23 H 4.149254 1.741646 0.000000 24 H 3.493555 1.741136 1.773754 0.000000 25 H 4.014458 2.754793 4.084223 3.480983 0.000000 26 H 2.847860 3.265043 4.195892 3.030155 1.748993 27 H 3.177038 4.040767 4.893759 4.271536 1.747315 28 H 4.826855 2.903477 3.253670 4.136325 3.159371 29 H 4.259053 4.151658 4.231145 4.909597 3.610257 30 H 4.347180 3.624547 3.073961 4.269740 4.300808 31 H 4.384696 6.881142 7.034689 6.997662 5.185622 32 H 3.863964 5.322906 5.691093 5.708710 3.603228 33 H 3.371148 5.970036 6.360361 5.926753 4.006004 34 H 4.096110 7.978590 7.685336 7.480028 6.797723 35 H 2.879939 7.127845 6.909320 6.365778 6.020457 36 H 3.507233 7.635825 7.032782 6.844874 7.017098 37 H 4.839852 7.365319 6.813093 7.330008 6.742695 38 H 4.266185 6.580186 5.678726 6.366245 6.606199 39 H 4.450376 5.954260 5.416625 6.179145 5.643829 40 H 6.592187 7.666280 6.034025 6.508916 9.427949 41 H 6.762093 8.254549 6.592002 7.288834 9.769929 42 H 6.482144 8.527278 6.994559 7.264485 9.868596 26 27 28 29 30 26 H 0.000000 27 H 1.753343 0.000000 28 H 4.309895 3.789624 0.000000 29 H 4.406942 3.373582 1.748113 0.000000 30 H 4.905441 4.448341 1.750470 1.754587 0.000000 31 H 5.145655 3.653648 5.298280 3.697116 5.083889 32 H 3.944877 2.350599 3.694432 2.299258 3.859662 33 H 3.642787 2.285208 5.081214 3.861099 5.152384 34 H 6.064558 5.210092 7.033007 5.522789 6.273719 35 H 4.921627 4.505442 6.826800 5.616645 6.208000 36 H 6.069015 5.654148 7.099323 5.804477 6.072667 37 H 6.665588 5.593035 5.566380 3.934936 4.448317 38 H 6.416553 5.746594 5.162613 3.880854 3.674022 39 H 5.870898 4.871828 3.935700 2.423584 2.760179 40 H 8.672666 9.382758 8.502428 8.523900 7.155588 41 H 9.121733 9.519238 8.492487 8.236155 6.928365 42 H 8.929036 9.512780 9.148478 8.847269 7.714908 31 32 33 34 35 31 H 0.000000 32 H 1.746719 0.000000 33 H 1.746751 1.757964 0.000000 34 H 2.811988 4.088765 3.230899 0.000000 35 H 3.526668 4.234524 3.001920 1.748450 0.000000 36 H 4.110693 4.919280 4.195935 1.745260 1.750323 37 H 2.998855 3.678844 4.232184 3.084203 4.227225 38 H 4.194257 4.339346 4.918474 3.863952 4.447751 39 H 3.355134 3.123418 4.236880 4.261515 4.895571 40 H 9.936761 9.533651 9.657676 8.792352 8.130862 41 H 9.429395 9.234335 9.455714 8.181042 7.859397 42 H 9.597293 9.499819 9.398831 8.005388 7.413921 36 37 38 39 40 36 H 0.000000 37 H 3.463963 0.000000 38 H 3.409685 1.750438 0.000000 39 H 4.408778 1.747716 1.748149 0.000000 40 H 7.201361 8.252491 6.560026 7.790982 0.000000 41 H 6.627376 7.324581 5.645194 7.054344 1.763765 42 H 6.309511 7.834644 6.272914 7.753220 1.763060 41 42 41 H 0.000000 42 H 1.774941 0.000000 Interatomic angles: C1-C2-N3=121.4944 C2-N3-C4=119.1946 N3-C4-C5=121.5057 C2-C1-C6=121.4409 C1-C6-C7=122.216 C6-C7-Si8=117.9594 C7-Si8-C9=116.6919 C7-Si8-C10=106.9948 C9-Si8-C10=103.8535 C7-Si8-C11=110.5946 C9-Si8-C11=105.6136 C10-Si8-C11=113.0928 C6-C7-Si12=114.0835 Si8-C7-Si12=110.8873 C7-Si12-C13=113.1881 C7-Si12-C14=109.3645 C13-Si12-C14=104.2111 C7-Si12-C15=110.8419 C13-Si12-C15=108.055 C14-Si12-C15=111.0077 C2-N3-C16=121.1815 C4-N3-C16=119.6238 C2-C1-H17=117.7466 C6-C1-H17=120.8026 C1-C2-H18=121.5327 N3-C2-H18=116.9728 N3-C4-H19=116.7466 C5-C4-H19=121.7476 C4-C5-H20=117.392 C6-C7-H21=104.6938 Si8-C7-H21=102.8512 Si12-C7-H21=104.5268 Si8-C9-H22=105.983 Si8-C9-H23=114.2892 H22-C9-H23=106.3674 Si8-C9-H24=113.983 H22-C9-H24=106.2033 H23-C9-H24=109.349 Si8-C10-H25=108.9169 Si8-C10-H26=110.3619 H25-C10-H26=106.85 Si8-C10-H27=115.3389 H25-C10-H27=107.2534 H26-C10-H27=107.7551 Si8-C11-H28=109.2016 Si8-C11-H29=114.2247 H28-C11-H29=107.1675 Si8-C11-H30=111.1652 H28-C11-H30=107.0519 H29-C11-H30=107.7181 Si12-C13-H31=107.0265 Si12-C13-H32=115.2403 H31-C13-H32=107.021 Si12-C13-H33=112.0775 H31-C13-H33=106.7902 H32-C13-H33=108.2369 Si12-C14-H34=108.7167 Si12-C14-H35=110.3786 H34-C14-H35=106.8166 Si12-C14-H36=116.4684 H34-C14-H36=106.7835 H35-C14-H36=107.221 Si12-C15-H37=108.8712 Si12-C15-H38=114.9387 H37-C15-H38=107.2291 Si12-C15-H39=111.2726 H37-C15-H39=106.9406 H38-C15-H39=107.2276 N3-C16-H40=108.783 N3-C16-H41=109.0127 H40-C16-H41=109.7204 N3-C16-H42=108.9947 H40-C16-H42=109.6616 H41-C16-H42=110.6351 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.719881 1.214762 -0.388365 2 6 0 -3.074098 1.200856 -0.208455 3 7 0 -3.739598 0.058134 0.012805 4 6 0 -3.059438 -1.100824 0.046218 5 6 0 -1.707937 -1.139041 -0.128758 6 6 0 -0.965265 0.034355 -0.350860 7 6 0 0.551838 0.026933 -0.570554 8 14 0 1.574119 1.589070 0.025180 9 6 0 0.715793 3.272355 -0.116129 10 6 0 3.060000 1.743367 -1.119638 11 6 0 2.053235 1.415129 1.837604 12 14 0 1.429128 -1.630798 -0.021152 13 6 0 3.307136 -1.538843 -0.106189 14 6 0 0.976066 -3.012483 -1.233612 15 6 0 0.945487 -2.093557 1.743338 16 6 0 -5.220860 0.052194 0.219001 17 1 0 -1.255939 2.150801 -0.576901 18 1 0 -3.651247 2.099806 -0.238991 19 1 0 -3.630361 -1.989292 0.215286 20 1 0 -1.237577 -2.091694 -0.097779 21 1 0 0.675486 0.055601 -1.661424 22 1 0 1.485970 4.018745 0.074761 23 1 0 -0.062847 3.440229 0.622315 24 1 0 0.324149 3.487115 -1.108072 25 1 0 3.671024 2.583353 -0.793612 26 1 0 2.734589 1.965044 -2.135163 27 1 0 3.703936 0.875567 -1.161707 28 1 0 2.575718 2.314513 2.157601 29 1 0 2.705356 0.574750 2.046626 30 1 0 1.172202 1.315945 2.469288 31 1 0 3.689539 -2.497898 0.241387 32 1 0 3.760597 -0.773757 0.512161 33 1 0 3.663963 -1.408983 -1.124172 34 1 0 1.590476 -3.884357 -1.015173 35 1 0 1.207111 -2.712028 -2.254427 36 1 0 -0.056703 -3.346192 -1.222807 37 1 0 1.302581 -3.100482 1.953829 38 1 0 -0.121294 -2.082394 1.943357 39 1 0 1.415302 -1.433506 2.466660 40 1 0 -5.586988 1.062135 0.134471 41 1 0 -5.437204 -0.332366 1.203956 42 1 0 -5.678560 -0.564611 -0.539095 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5634291 0.3009749 0.2260990 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1418.9520071930 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65631382 A.U. after 9 cycles Convg = 0.6315D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026220 -0.003744073 0.000059206 2 6 0.000001897 -0.000032173 0.000003630 3 7 0.000028436 0.000096641 0.000001927 4 6 -0.000007365 -0.000016307 -0.000002764 5 6 0.000013455 -0.000017354 0.000023602 6 6 0.000292860 0.004276267 -0.000056097 7 6 -0.000974005 0.001831482 -0.000003942 8 14 0.000050966 0.000017096 -0.000009726 9 6 -0.000015479 0.000010828 -0.000036590 10 6 -0.000017740 0.000012387 -0.000000889 11 6 -0.000035506 -0.000000459 -0.000010584 12 14 0.000669729 -0.002351670 0.000007791 13 6 0.000006671 -0.000010163 0.000014853 14 6 0.000027314 0.000021137 0.000029033 15 6 -0.000039634 -0.000017474 -0.000012361 16 6 -0.000010968 -0.000053637 0.000002092 17 1 0.000046542 0.000006402 0.000041617 18 1 -0.000000142 0.000015794 0.000001270 19 1 -0.000001086 0.000001594 -0.000001296 20 1 -0.000045064 -0.000015809 0.000030508 21 1 -0.000040325 -0.000013309 0.000026108 22 1 -0.000002105 0.000001203 -0.000000706 23 1 -0.000025277 -0.000008939 -0.000018988 24 1 -0.000000709 0.000001338 -0.000005999 25 1 0.000001105 -0.000006346 -0.000003715 26 1 -0.000001989 0.000002761 -0.000006612 27 1 0.000024862 -0.000001773 0.000002321 28 1 0.000000122 -0.000000283 -0.000003445 29 1 0.000004641 -0.000012904 -0.000017124 30 1 0.000008607 -0.000002775 0.000006547 31 1 -0.000007023 0.000002131 -0.000004790 32 1 -0.000024050 0.000022397 0.000002275 33 1 -0.000011852 0.000001231 0.000001730 34 1 0.000002465 0.000003107 0.000010937 35 1 0.000003207 0.000003615 -0.000018691 36 1 0.000010225 -0.000012202 -0.000037090 37 1 0.000002081 -0.000026819 -0.000000440 38 1 0.000031653 0.000032666 -0.000025883 39 1 0.000016817 -0.000015562 0.000011299 40 1 -0.000017939 0.000015154 0.000014724 41 1 -0.000015976 -0.000021489 -0.000017243 42 1 0.000024360 0.000006290 0.000003503 ------------------------------------------------------------------- Cartesian Forces: Max 0.004276267 RMS 0.000582336 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000060( 1) 3 N 2 0.000001( 2) 1 0.000185( 42) 4 C 3 -0.000059( 3) 2 0.000001( 43) 1 -0.000211( 82) 0 5 C 4 -0.000055( 4) 3 -0.000058( 44) 2 -0.000071( 83) 0 6 C 1 0.000045( 5) 2 0.000231( 45) 3 -0.000133( 84) 0 7 C 6 0.000107( 6) 1 0.000041( 46) 2 -0.000087( 85) 0 8 Si 7 0.000063( 7) 6 0.000629( 47) 1 -0.000030( 86) 0 9 C 8 0.000012( 8) 7 0.000262( 48) 6 -0.000153( 87) 0 10 C 8 0.000003( 9) 7 -0.000022( 49) 6 -0.000063( 88) 0 11 C 8 -0.000017( 10) 7 0.000087( 50) 6 0.000090( 89) 0 12 Si 7 0.000060( 11) 6 0.000474( 51) 1 0.008219( 90) 0 13 C 12 -0.000012( 12) 7 -0.000154( 52) 6 0.000108( 91) 0 14 C 12 0.000014( 13) 7 0.000192( 53) 6 0.000052( 92) 0 15 C 12 -0.000030( 14) 7 0.000213( 54) 6 -0.000031( 93) 0 16 C 3 0.000003( 15) 2 -0.000022( 55) 1 0.000112( 94) 0 17 H 1 -0.000061( 16) 2 -0.000030( 56) 3 0.000010( 95) 0 18 H 2 0.000001( 17) 1 0.000002( 57) 6 -0.000027( 96) 0 19 H 4 -0.000002( 18) 3 0.000001( 58) 2 -0.000003( 97) 0 20 H 5 -0.000053( 19) 4 -0.000017( 59) 3 0.000030( 98) 0 21 H 7 0.000012( 20) 6 -0.000063( 60) 1 0.000075( 99) 0 22 H 9 0.000002( 21) 8 0.000002( 61) 7 -0.000001( 100) 0 23 H 9 -0.000018( 22) 8 0.000050( 62) 7 0.000023( 101) 0 24 H 9 -0.000002( 23) 8 -0.000002( 63) 7 -0.000010( 102) 0 25 H 10 -0.000002( 24) 8 0.000015( 64) 7 -0.000003( 103) 0 26 H 10 -0.000003( 25) 8 0.000013( 65) 7 0.000006( 104) 0 27 H 10 0.000019( 26) 8 -0.000028( 66) 7 0.000017( 105) 0 28 H 11 0.000001( 27) 8 -0.000001( 67) 7 -0.000006( 106) 0 29 H 11 0.000011( 28) 8 -0.000031( 68) 7 0.000021( 107) 0 30 H 11 0.000006( 29) 8 -0.000008( 69) 7 0.000017( 108) 0 31 H 13 -0.000004( 30) 12 0.000014( 70) 7 -0.000006( 109) 0 32 H 13 0.000030( 31) 12 -0.000028( 71) 7 -0.000004( 110) 0 33 H 13 0.000001( 32) 12 -0.000003( 72) 7 0.000023( 111) 0 34 H 14 -0.000003( 33) 12 0.000004( 73) 7 0.000021( 112) 0 35 H 14 0.000002( 34) 12 -0.000009( 74) 7 0.000036( 113) 0 36 H 14 -0.000030( 35) 12 0.000053( 75) 7 -0.000009( 114) 0 37 H 15 -0.000001( 36) 12 -0.000048( 76) 7 -0.000026( 115) 0 38 H 15 -0.000024( 37) 12 0.000089( 77) 7 0.000029( 116) 0 39 H 15 -0.000025( 38) 12 0.000013( 78) 7 -0.000002( 117) 0 40 H 16 0.000021( 39) 3 0.000017( 79) 2 -0.000030( 118) 0 41 H 16 -0.000031( 40) 3 -0.000016( 80) 2 0.000007( 119) 0 42 H 16 0.000008( 41) 3 0.000002( 81) 2 0.000047( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.008218630 RMS 0.000756451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 53 out of a maximum of 130 on scan point 7 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 38 40 41 42 43 44 45 46 48 47 49 51 50 52 53 Trust test= 3.34D-02 RLast= 6.97D-02 DXMaxT set to 5.00D-02 Eigenvalues --- -0.00001 0.00057 0.00162 0.00246 0.00439 Eigenvalues --- 0.00728 0.00928 0.02203 0.03580 0.03979 Eigenvalues --- 0.04210 0.07024 0.07563 0.07661 0.07769 Eigenvalues --- 0.07854 0.07995 0.08084 0.08110 0.08274 Eigenvalues --- 0.08459 0.08669 0.08734 0.09215 0.09538 Eigenvalues --- 0.09717 0.10644 0.12981 0.13289 0.15751 Eigenvalues --- 0.16808 0.17564 0.17816 0.18320 0.18498 Eigenvalues --- 0.18678 0.19305 0.19601 0.19872 0.20120 Eigenvalues --- 0.20488 0.20591 0.21249 0.21778 0.22213 Eigenvalues --- 0.23056 0.24296 0.26091 0.26862 0.28278 Eigenvalues --- 0.29930 0.30114 0.30201 0.30621 0.31108 Eigenvalues --- 0.31433 0.31474 0.31731 0.32289 0.32450 Eigenvalues --- 0.32592 0.32838 0.33143 0.33582 0.33738 Eigenvalues --- 0.33810 0.34110 0.34235 0.34450 0.35101 Eigenvalues --- 0.35135 0.35687 0.36251 0.36404 0.37612 Eigenvalues --- 0.37690 0.38329 0.38332 0.38355 0.38404 Eigenvalues --- 0.38439 0.38498 0.38519 0.38540 0.38576 Eigenvalues --- 0.38617 0.38755 0.38963 0.39179 0.39289 Eigenvalues --- 0.39435 0.39515 0.39793 0.40001 0.40471 Eigenvalues --- 0.40724 0.41039 0.41192 0.41253 0.41318 Eigenvalues --- 0.41616 0.43883 0.44686 0.45837 0.47267 Eigenvalues --- 0.48459 0.49104 0.49810 0.51847 0.56233 Eigenvalues --- 0.57960 0.60174 0.61842 0.75969 0.83892 Eigenvalues --- 0.95332 2.11755 3.46848 24.160081000.00000 RFO step: Lambda=-1.40366221D-05. Quartic linear search produced a step of -0.48387. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.58172 0.00006 -0.00004 -0.00006 -0.00010 2.58162 r2 2.53368 0.00000 0.00005 0.00008 0.00013 2.53382 r3 2.54020 -0.00006 -0.00006 -0.00005 -0.00011 2.54009 r4 2.57630 -0.00006 0.00004 0.00006 0.00009 2.57639 r5 2.64846 0.00004 0.00005 0.00006 0.00011 2.64857 r6 2.89685 0.00011 -0.00001 -0.00006 -0.00006 2.89678 r7 3.70320 0.00006 0.00003 0.00001 0.00005 3.70325 r8 3.58059 0.00001 -0.00004 -0.00001 -0.00005 3.58054 r9 3.55663 0.00000 0.00001 -0.00001 0.00000 3.55663 r10 3.55785 -0.00002 0.00000 0.00003 0.00003 3.55789 r11 3.69322 0.00006 0.00004 -0.00004 0.00001 3.69322 r12 3.55680 -0.00001 0.00000 0.00002 0.00002 3.55683 r13 3.57771 0.00001 -0.00003 0.00001 -0.00001 3.57770 r14 3.56627 -0.00003 0.00004 0.00001 0.00005 3.56632 r15 2.82619 0.00000 0.00000 -0.00001 0.00000 2.82619 r16 2.00610 -0.00006 -0.00003 0.00003 0.00000 2.00610 r17 2.01957 0.00000 0.00001 0.00001 0.00002 2.01960 r18 2.02114 0.00000 -0.00001 -0.00002 -0.00003 2.02110 r19 2.00858 -0.00005 -0.00002 0.00002 0.00001 2.00859 r20 2.07535 0.00001 0.00001 -0.00003 -0.00001 2.07534 r21 2.05860 0.00000 0.00000 0.00001 0.00001 2.05861 r22 2.05256 -0.00002 0.00000 0.00000 0.00001 2.05257 r23 2.05577 0.00000 -0.00001 0.00000 -0.00001 2.05577 r24 2.05730 0.00000 0.00000 0.00000 0.00000 2.05730 r25 2.05826 0.00000 -0.00001 0.00000 -0.00001 2.05826 r26 2.04361 0.00002 0.00003 0.00000 0.00002 2.04364 r27 2.05649 0.00000 0.00000 0.00000 0.00001 2.05649 r28 2.04858 0.00001 0.00000 -0.00003 -0.00003 2.04855 r29 2.05718 0.00001 0.00000 0.00000 -0.00001 2.05718 r30 2.05870 0.00000 0.00001 0.00001 0.00001 2.05871 r31 2.04697 0.00003 0.00002 -0.00003 -0.00002 2.04695 r32 2.05319 0.00000 -0.00001 0.00001 0.00001 2.05319 r33 2.05744 0.00000 0.00001 0.00001 0.00001 2.05745 r34 2.05774 0.00000 0.00001 0.00000 0.00000 2.05774 r35 2.05111 -0.00003 -0.00003 0.00001 -0.00002 2.05109 r36 2.05774 0.00000 0.00001 -0.00001 0.00000 2.05774 r37 2.05116 -0.00002 -0.00003 0.00003 0.00000 2.05116 r38 2.05241 -0.00002 -0.00001 0.00000 -0.00001 2.05240 r39 2.03633 0.00002 0.00002 0.00001 0.00003 2.03636 r40 2.03953 -0.00003 0.00002 0.00009 0.00011 2.03964 r41 2.03937 0.00001 -0.00005 -0.00009 -0.00014 2.03923 a1 2.12048 0.00019 0.00000 0.00000 0.00000 2.12048 a2 2.08034 0.00000 -0.00001 0.00001 -0.00001 2.08033 a3 2.12067 -0.00006 0.00000 0.00000 0.00000 2.12068 a4 2.11954 0.00023 0.00002 -0.00003 -0.00001 2.11953 a5 2.13307 0.00004 0.00002 -0.00004 -0.00003 2.13304 a6 2.05878 0.00063 0.00033 -0.00041 -0.00008 2.05870 a7 2.03666 0.00026 0.00024 -0.00008 0.00016 2.03681 a8 1.86741 -0.00002 -0.00007 -0.00013 -0.00020 1.86721 a9 1.93024 0.00009 -0.00003 0.00010 0.00007 1.93031 a10 1.99113 0.00047 0.00013 -0.00006 0.00007 1.99120 a11 1.97551 -0.00015 0.00005 0.00012 0.00017 1.97568 a12 1.90877 0.00019 0.00006 -0.00001 0.00004 1.90882 a13 1.93456 0.00021 0.00008 -0.00017 -0.00009 1.93446 a14 2.11502 -0.00002 -0.00021 -0.00026 -0.00047 2.11454 a15 2.05507 -0.00003 -0.00001 0.00004 0.00003 2.05509 a16 2.12115 0.00000 0.00003 0.00004 0.00007 2.12121 a17 2.03761 0.00000 0.00004 0.00004 0.00009 2.03770 a18 2.04888 -0.00002 -0.00004 0.00000 -0.00003 2.04884 a19 1.82725 -0.00006 -0.00004 0.00016 0.00012 1.82737 a20 1.84975 0.00000 0.00002 -0.00002 -0.00001 1.84974 a21 1.99472 0.00005 -0.00002 -0.00007 -0.00009 1.99464 a22 1.98938 0.00000 0.00001 0.00005 0.00006 1.98944 a23 1.90096 0.00001 0.00014 0.00012 0.00026 1.90122 a24 1.92618 0.00001 -0.00005 -0.00016 -0.00022 1.92596 a25 2.01304 -0.00003 -0.00009 0.00005 -0.00005 2.01300 a26 1.90593 0.00000 -0.00003 -0.00007 -0.00010 1.90582 a27 1.99360 -0.00003 -0.00006 0.00018 0.00012 1.99372 a28 1.94020 -0.00001 0.00008 -0.00007 0.00002 1.94022 a29 1.86797 0.00001 0.00003 -0.00005 -0.00002 1.86795 a30 2.01132 -0.00003 -0.00006 0.00019 0.00013 2.01146 a31 1.95612 0.00000 0.00005 -0.00010 -0.00006 1.95606 a32 1.89746 0.00000 -0.00007 0.00007 0.00000 1.89747 a33 1.92647 -0.00001 -0.00011 -0.00009 -0.00020 1.92627 a34 2.03276 0.00005 0.00022 -0.00002 0.00020 2.03296 a35 1.90016 -0.00005 0.00005 0.00012 0.00017 1.90033 a36 2.00606 0.00009 0.00037 -0.00031 0.00006 2.00612 a37 1.94207 0.00001 -0.00041 0.00015 -0.00026 1.94181 a38 1.89862 0.00002 0.00003 0.00001 0.00003 1.89866 a39 1.90263 -0.00002 0.00004 0.00013 0.00016 1.90279 a40 1.90232 0.00000 -0.00006 -0.00012 -0.00018 1.90213 d1 -0.01057 -0.00021 -0.00003 0.00012 0.00009 -0.01047 d2 0.00952 -0.00007 -0.00005 -0.00007 -0.00011 0.00941 d3 0.00099 -0.00013 0.00009 -0.00009 -0.00001 0.00099 d4 3.12579 -0.00009 -0.00011 0.00008 -0.00003 3.12576 d6 5.68592 -0.00015 0.00025 0.00027 0.00052 5.68644 d7 3.66631 -0.00006 0.00016 0.00025 0.00041 3.66672 d8 1.50958 0.00009 0.00030 0.00010 0.00041 1.50999 d10 3.26291 0.00011 0.00061 -0.00072 -0.00011 3.26279 d11 1.24359 0.00005 0.00059 -0.00058 0.00001 1.24360 d12 5.38507 -0.00003 0.00035 -0.00031 0.00003 5.38510 d13 3.13352 0.00011 -0.00095 -0.00257 -0.00352 3.13000 d14 3.12274 0.00001 -0.00010 -0.00019 -0.00029 3.12245 d15 3.14408 -0.00003 0.00007 0.00006 0.00013 3.14421 d16 3.15241 0.00000 0.00002 -0.00003 -0.00001 3.15240 d17 3.15020 0.00003 0.00015 0.00012 0.00026 3.15046 d18 4.86347 0.00008 0.00007 0.00044 0.00051 4.86398 d19 3.32445 0.00000 -0.00027 -0.00020 -0.00046 3.32399 d20 1.28593 0.00002 -0.00030 -0.00018 -0.00048 1.28545 d21 5.35655 -0.00001 -0.00026 -0.00020 -0.00046 5.35609 d22 3.17673 0.00000 0.00301 0.00158 0.00459 3.18132 d23 1.13465 0.00001 0.00296 0.00158 0.00454 1.13919 d24 5.28177 0.00002 0.00312 0.00171 0.00483 5.28660 d25 3.19026 -0.00001 0.00062 -0.00061 0.00002 3.19027 d26 1.09652 0.00002 0.00070 -0.00067 0.00003 1.09655 d27 5.24787 0.00002 0.00072 -0.00077 -0.00005 5.24782 d28 3.11785 -0.00001 -0.00155 0.00039 -0.00115 3.11669 d29 1.04318 0.00000 -0.00152 0.00027 -0.00124 1.04193 d30 5.15566 0.00002 -0.00148 0.00024 -0.00124 5.15442 d31 2.98479 0.00002 0.00064 0.00239 0.00303 2.98782 d32 0.94531 0.00004 0.00079 0.00238 0.00317 0.94848 d33 5.08992 -0.00001 0.00074 0.00252 0.00326 5.09319 d34 2.96661 -0.00003 -0.00967 0.00256 -0.00711 2.95950 d35 0.86742 0.00003 -0.01012 0.00271 -0.00742 0.86000 d36 5.01938 0.00000 -0.00996 0.00279 -0.00717 5.01221 d37 0.02064 -0.00003 0.01657 0.02916 0.04573 0.06637 d38 4.21615 0.00001 0.01617 0.02835 0.04451 4.26067 d39 2.10689 0.00005 0.01632 0.02845 0.04477 2.15166 d5 6.84526 -0.00003 0.00008 0.00037 0.00045 6.84571 d9 2.87979 0.00822 0.00000 0.00000 0.00000 2.87979 Item Value Threshold Converged? Maximum Force 0.000629 0.002500 YES RMS Force 0.000097 0.001667 YES Maximum Displacement 0.045727 0.010000 NO RMS Displacement 0.007274 0.006667 NO Predicted change in Energy=-4.082056D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.366136( 1) 3 3 N 2 1.340838( 2) 1 121.495( 42) 4 4 C 3 1.344155( 3) 2 119.194( 43) 1 -0.600( 82) 0 5 5 C 4 1.363367( 4) 3 121.506( 44) 2 0.539( 83) 0 6 6 C 1 1.401563( 5) 2 121.440( 45) 3 0.057( 84) 0 7 7 C 6 1.532911( 6) 1 122.214( 46) 2 179.093( 85) 0 8 8 Si 7 1.959676( 7) 6 117.955( 47) 1 392.230( 86) 0 9 9 C 8 1.894741( 8) 7 116.701( 48) 6 325.809( 87) 0 10 10 C 8 1.882089( 9) 7 106.983( 49) 6 210.088( 88) 0 11 11 C 8 1.882753( 10) 7 110.598( 50) 6 86.516( 89) 0 12 12 Si 7 1.954370( 11) 6 114.088( 51) 1 165.000( 90) 0 13 13 C 12 1.882192( 12) 7 113.198( 52) 6 186.944( 91) 0 14 14 C 12 1.893237( 13) 7 109.367( 53) 6 71.253( 92) 0 15 15 C 12 1.887213( 14) 7 110.837( 54) 6 308.544( 93) 0 16 16 C 3 1.495554( 15) 2 121.154( 55) 1 179.336( 94) 0 17 17 H 1 1.061584( 16) 2 117.748( 56) 3 178.903( 95) 0 18 18 H 2 1.068724( 17) 1 121.537( 57) 6 180.150( 96) 0 19 19 H 4 1.069522( 18) 3 116.752( 58) 2 180.619( 97) 0 20 20 H 5 1.062900( 19) 4 117.390( 59) 3 180.508( 98) 0 21 21 H 7 1.098223( 20) 6 104.701( 60) 1 278.685( 99) 0 22 22 H 9 1.089367( 21) 8 105.983( 61) 7 190.450(100) 0 23 23 H 9 1.086172( 22) 8 114.284( 62) 7 73.651(101) 0 24 24 H 9 1.087865( 23) 8 113.987( 63) 7 306.881(102) 0 25 25 H 10 1.088678( 24) 8 108.932( 64) 7 182.276(103) 0 26 26 H 10 1.089183( 25) 8 110.349( 65) 7 65.271(104) 0 27 27 H 10 1.081445( 26) 8 115.336( 66) 7 302.900(105) 0 28 28 H 11 1.088249( 27) 8 109.196( 67) 7 182.789(106) 0 29 29 H 11 1.084047( 28) 8 114.232( 68) 7 62.828(107) 0 30 30 H 11 1.088611( 29) 8 111.166( 69) 7 300.678(108) 0 31 31 H 13 1.089421( 30) 12 107.026( 70) 7 178.573(109) 0 32 32 H 13 1.083199( 31) 12 115.248( 71) 7 59.698(110) 0 33 33 H 13 1.086503( 32) 12 112.074( 72) 7 295.327(111) 0 34 34 H 14 1.088758( 33) 12 108.717( 73) 7 171.190(112) 0 35 35 H 14 1.088909( 34) 12 110.367( 74) 7 54.344(113) 0 36 36 H 14 1.085388( 35) 12 116.480( 75) 7 291.818(114) 0 37 37 H 15 1.088908( 36) 12 108.881( 76) 7 169.567(115) 0 38 38 H 15 1.085426( 37) 12 114.942( 77) 7 49.274(116) 0 39 39 H 15 1.086085( 38) 12 111.258( 78) 7 287.179(117) 0 40 40 H 16 1.077595( 39) 3 108.785( 79) 2 3.803(118) 0 41 41 H 16 1.079329( 40) 3 109.022( 80) 2 244.118(119) 0 42 42 H 16 1.079115( 41) 3 108.984( 81) 2 123.281(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.366136 3 7 0 1.143318 0.000000 2.066615 4 6 0 2.315353 -0.012291 1.408637 5 6 0 2.367615 -0.013810 0.046273 6 6 0 1.195791 -0.001179 -0.731068 7 6 0 1.216565 -0.021735 -2.263701 8 14 0 -0.241811 0.878110 -3.214357 9 6 0 -1.951245 0.823170 -2.398969 10 6 0 -0.487576 -0.039477 -4.839131 11 6 0 0.148554 2.704876 -3.449511 12 14 0 2.947207 0.442144 -3.044252 13 6 0 2.893776 0.612280 -4.917977 14 6 0 4.171481 -0.969753 -2.740861 15 6 0 3.593728 2.063935 -2.327751 16 6 0 1.134483 0.014837 3.562069 17 1 0 -0.939333 -0.017984 -0.494258 18 1 0 -0.910879 -0.001482 1.925125 19 1 0 3.202600 -0.022139 2.005775 20 1 0 3.329240 -0.032204 -0.406159 21 1 0 1.067586 -1.076635 -2.530320 22 1 0 -2.651467 1.197689 -3.144721 23 1 0 -2.053388 1.468905 -1.531580 24 1 0 -2.287344 -0.179437 -2.143495 25 1 0 -1.266267 0.460327 -5.412765 26 1 0 -0.835487 -1.054496 -4.652015 27 1 0 0.387029 -0.102135 -5.472112 28 1 0 -0.695442 3.191598 -3.934339 29 1 0 1.023207 2.897922 -4.060145 30 1 0 0.296671 3.201573 -2.492208 31 1 0 3.894998 0.894878 -5.241290 32 1 0 2.214184 1.367239 -5.294158 33 1 0 2.660198 -0.329421 -5.406984 34 1 0 5.078767 -0.773795 -3.309919 35 1 0 3.764835 -1.909915 -3.110263 36 1 0 4.475974 -1.133589 -1.712023 37 1 0 4.628912 2.198244 -2.637714 38 1 0 3.571676 2.126735 -1.244368 39 1 0 3.035982 2.913618 -2.710557 40 1 0 0.114109 -0.043269 3.903644 41 1 0 1.583364 0.933636 3.907416 42 1 0 1.687173 -0.838041 3.924865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366136 0.000000 3 N 2.361795 1.340838 0.000000 4 C 2.710216 2.315776 1.344155 0.000000 5 C 2.368107 2.710688 2.362388 1.363367 0.000000 6 C 1.401563 2.414163 2.798176 2.414929 1.406268 7 C 2.569989 3.828344 4.330990 3.833208 2.580883 8 Si 3.340904 4.670167 5.529767 5.357609 4.270402 9 C 3.200003 4.319836 5.495032 5.779249 5.033120 10 C 4.863793 6.224518 7.095823 6.847755 5.658617 11 C 4.386063 5.525294 6.223629 5.973241 4.953382 12 Si 4.260163 5.322879 5.437873 4.520395 3.177289 13 C 5.738930 6.945422 7.226584 6.383627 5.031164 14 C 5.084682 5.933725 5.763855 4.645458 3.454834 15 C 4.753224 5.551532 5.438271 4.461564 3.384726 16 C 3.738396 2.471719 1.495554 2.456107 3.725890 17 H 1.061584 2.084163 3.300883 3.770149 3.350835 18 H 2.129744 1.068724 2.059065 3.267331 3.778724 19 H 3.778925 3.265927 2.060299 1.069522 2.130004 20 H 3.354078 3.771724 3.300591 2.078905 1.062900 21 H 2.949814 4.181058 4.721937 4.266747 3.075468 22 H 4.284158 5.367734 6.556895 6.845905 6.069708 23 H 2.952934 3.843285 5.032258 5.470349 4.922736 24 H 3.139858 4.193047 5.433844 5.816390 5.146956 25 H 5.577935 6.911500 7.871412 7.718996 6.575028 26 H 4.842648 6.166696 7.082910 6.909810 5.780726 27 H 5.486732 6.849953 7.577256 7.146412 5.863710 28 H 5.113605 6.226152 7.041220 6.919333 5.958374 29 H 5.092119 6.236138 6.778611 6.328234 5.210401 30 H 4.068069 5.022440 5.634692 5.442480 4.590357 31 H 6.591125 7.722039 7.859900 6.894908 5.578256 32 H 5.899157 7.150627 7.562875 6.844033 5.518246 33 H 6.034952 7.284252 7.633094 6.831704 5.470213 34 H 6.111317 6.946806 6.707729 5.520970 4.380861 35 H 5.243614 6.153040 6.109025 5.111010 3.938421 36 H 4.924469 5.549273 5.164274 3.957791 2.964909 37 H 5.763388 6.503070 6.253987 5.158679 4.148546 38 H 4.339162 4.908625 4.624125 3.632108 2.774428 39 H 5.005344 5.858820 5.907006 5.103724 4.076354 40 H 3.905551 2.540441 2.106138 3.327386 4.467490 41 H 4.318173 3.136371 2.110418 2.770286 4.052299 42 H 4.353554 3.177414 2.109783 2.721742 4.023162 6 7 8 9 10 6 C 0.000000 7 C 1.532911 0.000000 8 Si 3.001095 1.959676 0.000000 9 C 3.655856 3.281339 1.894741 0.000000 10 C 4.439749 3.088244 1.882089 2.973362 0.000000 11 C 3.976100 3.159304 1.882753 3.008922 3.141207 12 Si 2.935100 1.954370 3.223172 4.955442 3.905289 13 C 4.559571 3.203153 3.578392 5.464806 3.444495 14 C 3.719158 3.139737 4.807904 6.388994 5.193743 15 C 3.544601 3.163072 4.111400 5.682544 5.233395 16 C 4.293605 5.826463 6.968456 6.760850 8.556529 17 H 2.148283 2.789058 2.947620 2.315044 4.368349 18 H 3.390195 4.698158 5.256958 4.523295 6.777595 19 H 3.393823 4.708796 6.318559 6.832162 7.776274 20 H 2.158271 2.813177 4.633255 5.708457 5.849733 21 H 2.100083 1.098223 2.450195 3.569294 2.970662 22 H 4.697275 4.150285 2.431753 1.089367 3.013972 23 H 3.655014 3.667506 2.542162 1.086172 3.958141 24 H 3.762838 3.509515 2.539558 1.087865 3.244258 25 H 5.309708 4.038991 2.461108 3.111883 1.088678 26 H 4.539756 3.313843 2.480782 3.137956 1.089183 27 H 4.810590 3.314890 2.540429 3.970885 1.081445 28 H 4.902196 4.095401 2.465032 3.089313 3.361801 29 H 4.417841 3.433510 2.528887 3.988918 3.393759 30 H 3.763994 3.359782 2.491975 3.273930 4.077682 31 H 5.332048 4.108554 4.606726 6.500961 4.499078 32 H 4.871496 3.479678 3.255262 5.101856 3.079839 33 H 4.910847 3.472604 3.832415 5.625125 3.211698 34 H 4.724924 4.071458 5.571936 7.266444 5.819097 35 H 3.987960 3.282616 4.882329 6.375678 4.956866 36 H 3.606137 3.487738 5.344290 6.753514 5.967639 37 H 4.501009 4.088068 5.079292 6.726537 6.002672 38 H 3.230530 3.346866 4.470191 5.790946 5.838864 39 H 3.975012 3.482277 3.891148 5.416594 5.066267 40 H 4.759450 6.265143 7.186206 6.688747 8.763456 41 H 4.747592 6.255394 7.352142 7.230225 9.040898 42 H 4.755997 6.259886 7.591748 7.482552 9.065036 11 12 13 14 15 11 C 0.000000 12 Si 3.621691 0.000000 13 C 3.751212 1.882192 0.000000 14 C 5.494454 1.893237 2.979126 0.000000 15 C 3.679453 1.887213 3.050657 3.115722 0.000000 16 C 7.574340 6.863821 8.681199 7.065388 6.703482 17 H 4.163050 4.671122 5.887210 5.663349 5.314577 18 H 6.110113 6.306848 7.853670 6.967019 6.530267 19 H 6.820847 5.077751 6.959612 4.936320 4.825363 20 H 5.183663 2.707488 4.578371 2.653149 2.855918 21 H 3.998669 2.470585 3.447942 3.112863 4.035543 22 H 3.194468 5.650318 5.851227 7.170323 6.357695 23 H 3.170905 5.324318 6.056065 6.793998 5.733923 24 H 3.994814 5.347733 5.930309 6.534360 6.297116 25 H 3.300619 4.833585 4.192119 6.225216 5.975653 26 H 4.067829 4.374197 4.093443 5.359983 5.894469 27 H 3.468010 3.570050 2.664814 4.747059 4.986160 28 H 1.088249 4.649800 4.528014 6.513691 4.716962 29 H 1.084047 3.280954 3.075558 5.158590 3.210031 30 H 1.088611 3.865817 4.397015 5.698767 3.491683 31 H 4.530166 2.435211 1.089421 3.131364 3.153755 32 H 3.075519 2.540708 1.083199 3.976414 3.344861 33 H 4.398524 2.502037 1.086503 3.130849 4.010151 34 H 6.035531 2.468326 3.046513 1.088758 3.350031 35 H 5.872723 2.490995 3.223049 1.088909 4.053775 36 H 6.039805 2.568053 3.978637 1.085388 3.373669 37 H 4.581407 2.465216 3.274992 3.202513 1.088908 38 H 4.112745 2.543107 4.030946 3.491059 1.085426 39 H 2.987786 2.495479 3.192034 4.046090 1.086085 40 H 7.849992 7.518998 9.272393 7.840286 7.441662 41 H 7.701970 7.101219 8.927934 7.383822 6.648041 42 H 8.324724 7.196885 9.041856 7.114846 7.152036 16 17 18 19 20 16 C 0.000000 17 H 4.555829 0.000000 18 H 2.619801 2.419606 0.000000 19 H 2.588538 4.837954 4.114321 0.000000 20 H 4.534976 4.269506 4.838846 2.415277 0.000000 21 H 6.189749 3.048609 4.992120 5.123125 3.273832 22 H 7.791892 3.381452 5.492813 7.892128 6.691876 23 H 6.182402 2.127908 3.926343 6.508571 5.700227 24 H 6.655832 2.136160 4.298835 6.883361 5.880988 25 H 9.301059 4.952512 7.360991 8.674000 6.813764 26 H 8.514425 4.286267 6.661328 7.854812 6.034676 27 H 9.065803 5.152218 7.510912 7.990784 5.858786 28 H 8.344852 4.711163 6.676487 7.797935 6.248121 29 H 8.150012 5.006957 6.926087 7.076149 5.220635 30 H 6.892858 3.985606 5.588432 6.250487 4.899529 31 H 9.267904 6.836548 8.675103 7.337594 4.955608 32 H 9.023718 5.907838 7.984827 7.496423 5.205220 33 H 9.104407 6.098237 8.162105 7.438926 5.054128 34 H 7.962634 6.687057 7.992372 5.686967 3.470248 35 H 7.425863 5.705444 7.131588 5.482121 3.320801 36 H 6.348267 5.661544 6.597628 4.083972 2.057505 37 H 7.444166 6.364859 7.506502 5.341016 3.412314 38 H 5.788079 5.050910 5.887979 3.913732 2.328601 39 H 7.166900 5.413816 6.750190 5.557896 3.751548 40 H 1.077595 4.522380 2.228651 3.625069 5.376950 41 H 1.079329 5.161813 3.320418 2.674260 4.752669 42 H 1.079115 5.205735 3.383588 2.577813 4.701439 21 22 23 24 25 21 H 0.000000 22 H 4.402430 0.000000 23 H 4.149426 1.741689 0.000000 24 H 3.494303 1.741125 1.773754 0.000000 25 H 4.014675 2.757989 4.086611 3.484254 0.000000 26 H 2.850222 3.262216 4.193799 3.027588 1.749000 27 H 3.172845 4.042121 4.894037 4.270590 1.747362 28 H 4.826733 2.902620 3.253451 4.135837 3.157757 29 H 4.259041 4.151147 4.230978 4.909525 3.607374 30 H 4.347278 3.623926 3.073715 4.269655 4.299634 31 H 4.385257 6.880661 7.033829 6.997988 5.182364 32 H 3.863419 5.321972 5.690299 5.708120 3.598625 33 H 3.371934 5.971908 6.361653 5.928830 4.005105 34 H 4.097445 7.979383 7.685039 7.481537 6.797388 35 H 2.881986 7.129328 6.910889 6.368521 6.019265 36 H 3.505705 7.634651 7.031224 6.843906 7.014941 37 H 4.839360 7.366280 6.812386 7.330226 6.743471 38 H 4.264472 6.572821 5.670678 6.360422 6.599860 39 H 4.452997 5.956508 5.420228 6.182745 5.641801 40 H 6.585807 7.672538 6.043705 6.507949 9.431571 41 H 6.763997 8.230198 6.564690 7.268757 9.757571 42 H 6.489240 8.540904 7.006182 7.283923 9.879266 26 27 28 29 30 26 H 0.000000 27 H 1.753310 0.000000 28 H 4.308595 3.792778 0.000000 29 H 4.407569 3.376198 1.748093 0.000000 30 H 4.905167 4.449997 1.750465 1.754561 0.000000 31 H 5.150222 3.654198 5.296714 3.695195 5.081953 32 H 3.946852 2.351430 3.693686 2.298739 3.859088 33 H 3.649045 2.285432 5.081985 3.861276 5.152678 34 H 6.071113 5.209473 7.032477 5.521948 6.272212 35 H 4.926632 4.500664 6.826317 5.615522 6.207855 36 H 6.071361 5.649924 7.098554 5.804167 6.071976 37 H 6.670635 5.596349 5.569266 3.938776 4.449287 38 H 6.415246 5.743140 5.155403 3.875310 3.665794 39 H 5.873964 4.872156 3.936806 2.423406 2.763045 40 H 8.667388 9.379912 8.517846 8.538091 7.174207 41 H 9.114130 9.512076 8.472571 8.225218 6.910449 42 H 8.942792 9.514994 9.147783 8.840738 7.709138 31 32 33 34 35 31 H 0.000000 32 H 1.746727 0.000000 33 H 1.746738 1.757929 0.000000 34 H 2.813534 4.089874 3.231815 0.000000 35 H 3.524923 4.232453 2.998852 1.748442 0.000000 36 H 4.111926 4.919505 4.194815 1.745303 1.750279 37 H 3.002665 3.684857 4.234829 3.080137 4.224559 38 H 4.194925 4.338251 4.918421 3.866639 4.451226 39 H 3.349303 3.121159 4.234293 4.257842 4.894636 40 H 9.940073 9.539361 9.656720 8.787320 8.124473 41 H 9.436311 9.233358 9.461127 8.198968 7.879874 42 H 9.586235 9.493755 9.396216 7.990565 7.413408 36 37 38 39 40 36 H 0.000000 37 H 3.461417 0.000000 38 H 3.415577 1.750507 0.000000 39 H 4.410276 1.747710 1.748103 0.000000 40 H 7.193774 8.258159 6.570062 7.812053 0.000000 41 H 6.649715 7.328937 5.649579 7.058894 1.764389 42 H 6.295972 7.806427 6.249977 7.740998 1.762567 41 42 41 H 0.000000 42 H 1.774802 0.000000 Interatomic angles: C1-C2-N3=121.4947 C2-N3-C4=119.1942 N3-C4-C5=121.5058 C2-C1-C6=121.4403 C1-C6-C7=122.2144 C6-C7-Si8=117.955 C7-Si8-C9=116.7009 C7-Si8-C10=106.9835 C9-Si8-C10=103.8606 C7-Si8-C11=110.5985 C9-Si8-C11=105.6014 C10-Si8-C11=113.0971 C6-C7-Si12=114.0876 Si8-C7-Si12=110.871 C7-Si12-C13=113.1979 C7-Si12-C14=109.3671 C13-Si12-C14=104.1994 C7-Si12-C15=110.8366 C13-Si12-C15=108.0591 C14-Si12-C15=111.0082 C2-N3-C16=121.1544 C4-N3-C16=119.6513 C2-C1-H17=117.7481 C6-C1-H17=120.8014 C1-C2-H18=121.5366 N3-C2-H18=116.9687 N3-C4-H19=116.7517 C5-C4-H19=121.7424 C4-C5-H20=117.39 C6-C7-H21=104.7008 Si8-C7-H21=102.8466 Si12-C7-H21=104.5459 Si8-C9-H22=105.9825 Si8-C9-H23=114.2843 H22-C9-H23=106.3706 Si8-C9-H24=113.9865 H22-C9-H24=106.2022 H23-C9-H24=109.349 Si8-C10-H25=108.932 Si8-C10-H26=110.3493 H25-C10-H26=106.8508 Si8-C10-H27=115.3362 H25-C10-H27=107.2568 H26-C10-H27=107.7515 Si8-C11-H28=109.1957 Si8-C11-H29=114.2316 H28-C11-H29=107.1665 Si8-C11-H30=111.1662 H28-C11-H30=107.0514 H29-C11-H30=107.717 Si12-C13-H31=107.0256 Si12-C13-H32=115.2479 H31-C13-H32=107.0219 Si12-C13-H33=112.0742 H31-C13-H33=106.7883 H32-C13-H33=108.2341 Si12-C14-H34=108.7169 Si12-C14-H35=110.3671 H34-C14-H35=106.8152 Si12-C14-H36=116.4798 H34-C14-H36=106.7876 H35-C14-H36=107.2178 Si12-C15-H37=108.8808 Si12-C15-H38=114.9424 H37-C15-H38=107.2353 Si12-C15-H39=111.2576 H37-C15-H39=106.9403 H38-C15-H39=107.2238 N3-C16-H40=108.7849 N3-C16-H41=109.022 H40-C16-H41=109.7724 N3-C16-H42=108.9843 H40-C16-H42=109.6205 H41-C16-H42=110.6233 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.720163 1.214301 -0.389579 2 6 0 -3.074367 1.200128 -0.209972 3 7 0 -3.739693 0.057250 0.011434 4 6 0 -3.059287 -1.101477 0.045384 5 6 0 -1.707692 -1.139428 -0.129313 6 6 0 -0.965265 0.034019 -0.351608 7 6 0 0.551849 0.026911 -0.571000 8 14 0 1.573615 1.589209 0.025279 9 6 0 0.714826 3.272317 -0.114969 10 6 0 3.059210 1.744234 -1.119811 11 6 0 2.053034 1.414821 1.837599 12 14 0 1.429564 -1.630410 -0.021031 13 6 0 3.307584 -1.538257 -0.105857 14 6 0 0.977199 -3.012586 -1.233177 15 6 0 0.945619 -2.092764 1.743508 16 6 0 -5.220389 0.052225 0.221656 17 1 0 -1.256405 2.150353 -0.578512 18 1 0 -3.651798 2.098896 -0.240963 19 1 0 -3.629952 -1.990074 0.214542 20 1 0 -1.237171 -2.092000 -0.098148 21 1 0 0.675839 0.055860 -1.661818 22 1 0 1.484749 4.018794 0.076632 23 1 0 -0.064015 3.439325 0.623464 24 1 0 0.323299 3.487745 -1.106809 25 1 0 3.672738 2.581331 -0.791069 26 1 0 2.733537 1.970671 -2.134199 27 1 0 3.700765 0.874858 -1.165819 28 1 0 2.575180 2.314351 2.157747 29 1 0 2.705529 0.574687 2.046364 30 1 0 1.172132 1.315117 2.469380 31 1 0 3.690072 -2.496749 0.243193 32 1 0 3.760921 -0.772182 0.511342 33 1 0 3.664521 -1.409904 -1.123996 34 1 0 1.589687 -3.885228 -1.012387 35 1 0 1.211379 -2.713394 -2.253651 36 1 0 -0.056123 -3.344616 -1.224828 37 1 0 1.296546 -3.102247 1.952112 38 1 0 -0.120734 -2.074850 1.945295 39 1 0 1.420876 -1.436708 2.466905 40 1 0 -5.592413 1.055468 0.093931 41 1 0 -5.432416 -0.291134 1.222705 42 1 0 -5.676353 -0.598971 -0.508090 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5634450 0.3009823 0.2261150 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1418.9683494133 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65631395 A.U. after 9 cycles Convg = 0.8476D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000037244 -0.003759513 0.000040614 2 6 0.000014377 -0.000033546 0.000008832 3 7 -0.000047471 0.000083369 0.000001050 4 6 0.000005194 -0.000010262 -0.000006523 5 6 0.000021605 -0.000009478 0.000041460 6 6 0.000284807 0.004293429 -0.000051241 7 6 -0.001004376 0.001854711 -0.000020113 8 14 0.000049364 0.000018475 -0.000015223 9 6 -0.000014946 0.000009678 -0.000031208 10 6 -0.000010233 0.000009245 0.000000488 11 6 -0.000033470 -0.000004079 -0.000010480 12 14 0.000675662 -0.002379358 0.000019250 13 6 0.000006189 -0.000011000 0.000013613 14 6 0.000023916 0.000016909 0.000025395 15 6 -0.000039735 -0.000014459 -0.000011454 16 6 0.000038987 -0.000039930 0.000002003 17 1 0.000042904 0.000007849 0.000037419 18 1 0.000004218 0.000013201 -0.000007437 19 1 0.000002393 0.000000564 0.000007390 20 1 -0.000041239 -0.000010271 0.000027730 21 1 -0.000026294 -0.000013237 0.000024703 22 1 -0.000000984 0.000002733 -0.000000752 23 1 -0.000029225 -0.000010866 -0.000020949 24 1 -0.000000018 0.000000066 -0.000005693 25 1 -0.000000027 -0.000004515 -0.000001311 26 1 -0.000000757 0.000001412 -0.000004431 27 1 0.000020277 0.000001794 -0.000001336 28 1 -0.000000172 0.000000435 -0.000002530 29 1 0.000007561 -0.000013706 -0.000019173 30 1 0.000010171 -0.000004684 0.000009248 31 1 -0.000007088 0.000001702 -0.000004376 32 1 -0.000023969 0.000026909 0.000003284 33 1 -0.000013215 -0.000000192 0.000002596 34 1 0.000001162 0.000001934 0.000008946 35 1 0.000001815 0.000002953 -0.000014303 36 1 0.000011968 -0.000011049 -0.000035516 37 1 0.000000984 -0.000023156 -0.000002459 38 1 0.000030623 0.000026090 -0.000020312 39 1 0.000014518 -0.000012986 0.000011455 40 1 -0.000007680 0.000014135 0.000011978 41 1 -0.000016465 -0.000015499 -0.000017988 42 1 0.000011425 -0.000005806 0.000007355 ------------------------------------------------------------------- Cartesian Forces: Max 0.004293429 RMS 0.000585985 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000076( 1) 3 N 2 0.000011( 2) 1 0.000229( 42) 4 C 3 -0.000045( 3) 2 0.000121( 43) 1 -0.000130( 82) 0 5 C 4 -0.000070( 4) 3 -0.000028( 44) 2 -0.000042( 83) 0 6 C 1 0.000021( 5) 2 0.000249( 45) 3 -0.000085( 84) 0 7 C 6 0.000105( 6) 1 0.000038( 46) 2 -0.000066( 85) 0 8 Si 7 0.000055( 7) 6 0.000617( 47) 1 -0.000031( 86) 0 9 C 8 0.000015( 8) 7 0.000252( 48) 6 -0.000164( 87) 0 10 C 8 0.000001( 9) 7 -0.000019( 49) 6 -0.000067( 88) 0 11 C 8 -0.000022( 10) 7 0.000056( 50) 6 0.000098( 89) 0 12 Si 7 0.000042( 11) 6 0.000436( 51) 1 0.008315( 90) 0 13 C 12 -0.000012( 12) 7 -0.000159( 52) 6 0.000121( 91) 0 14 C 12 0.000015( 13) 7 0.000171( 53) 6 0.000054( 92) 0 15 C 12 -0.000028( 14) 7 0.000178( 54) 6 -0.000018( 93) 0 16 C 3 0.000003( 15) 2 0.000098( 55) 1 0.000080( 94) 0 17 H 1 -0.000056( 16) 2 -0.000026( 56) 3 0.000012( 95) 0 18 H 2 -0.000008( 17) 1 -0.000008( 57) 6 -0.000023( 96) 0 19 H 4 0.000006( 18) 3 -0.000010( 58) 2 -0.000001( 97) 0 20 H 5 -0.000049( 19) 4 -0.000015( 59) 3 0.000020( 98) 0 21 H 7 0.000010( 20) 6 -0.000059( 60) 1 0.000048( 99) 0 22 H 9 0.000002( 21) 8 0.000000( 61) 7 -0.000004( 100) 0 23 H 9 -0.000020( 22) 8 0.000059( 62) 7 0.000025( 101) 0 24 H 9 -0.000001( 23) 8 -0.000004( 63) 7 -0.000010( 102) 0 25 H 10 -0.000001( 24) 8 0.000008( 64) 7 -0.000004( 103) 0 26 H 10 -0.000002( 25) 8 0.000009( 65) 7 0.000003( 104) 0 27 H 10 0.000017( 26) 8 -0.000022( 66) 7 0.000006( 105) 0 28 H 11 0.000001( 27) 8 0.000000( 67) 7 -0.000004( 106) 0 29 H 11 0.000014( 28) 8 -0.000034( 68) 7 0.000021( 107) 0 30 H 11 0.000007( 29) 8 -0.000014( 69) 7 0.000020( 108) 0 31 H 13 -0.000005( 30) 12 0.000013( 70) 7 -0.000006( 109) 0 32 H 13 0.000033( 31) 12 -0.000032( 71) 7 0.000002( 110) 0 33 H 13 0.000002( 32) 12 -0.000006( 72) 7 0.000025( 111) 0 34 H 14 -0.000003( 33) 12 0.000004( 73) 7 0.000016( 112) 0 35 H 14 0.000002( 34) 12 -0.000009( 74) 7 0.000027( 113) 0 36 H 14 -0.000029( 35) 12 0.000053( 75) 7 -0.000012( 114) 0 37 H 15 -0.000001( 36) 12 -0.000044( 76) 7 -0.000019( 115) 0 38 H 15 -0.000019( 37) 12 0.000075( 77) 7 0.000032( 116) 0 39 H 15 -0.000022( 38) 12 0.000013( 78) 7 0.000001( 117) 0 40 H 16 0.000010( 39) 3 0.000019( 79) 2 -0.000028( 118) 0 41 H 16 -0.000026( 40) 3 -0.000021( 80) 2 0.000016( 119) 0 42 H 16 0.000013( 41) 3 0.000007( 81) 2 0.000012( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.008314775 RMS 0.000764690 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 54 out of a maximum of 130 on scan point 7 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 36 38 39 40 41 42 43 44 45 46 48 47 49 51 50 52 53 54 Trust test= 3.18D-01 RLast= 7.97D-02 DXMaxT set to 5.00D-02 Eigenvalues --- 0.00008 0.00041 0.00160 0.00248 0.00438 Eigenvalues --- 0.00729 0.00928 0.02206 0.03581 0.03987 Eigenvalues --- 0.04215 0.07033 0.07563 0.07663 0.07769 Eigenvalues --- 0.07854 0.07995 0.08084 0.08110 0.08274 Eigenvalues --- 0.08461 0.08673 0.08735 0.09215 0.09537 Eigenvalues --- 0.09717 0.10644 0.12983 0.13288 0.15752 Eigenvalues --- 0.16809 0.17564 0.17816 0.18320 0.18498 Eigenvalues --- 0.18679 0.19305 0.19600 0.19872 0.20120 Eigenvalues --- 0.20487 0.20591 0.21249 0.21778 0.22214 Eigenvalues --- 0.23056 0.24296 0.26092 0.26863 0.28278 Eigenvalues --- 0.29930 0.30114 0.30201 0.30621 0.31108 Eigenvalues --- 0.31433 0.31476 0.31731 0.32291 0.32450 Eigenvalues --- 0.32593 0.32838 0.33143 0.33582 0.33738 Eigenvalues --- 0.33812 0.34110 0.34235 0.34450 0.35101 Eigenvalues --- 0.35134 0.35688 0.36252 0.36404 0.37612 Eigenvalues --- 0.37690 0.38329 0.38333 0.38355 0.38404 Eigenvalues --- 0.38439 0.38498 0.38519 0.38540 0.38576 Eigenvalues --- 0.38617 0.38755 0.38964 0.39179 0.39289 Eigenvalues --- 0.39435 0.39515 0.39793 0.40002 0.40471 Eigenvalues --- 0.40724 0.41039 0.41192 0.41253 0.41318 Eigenvalues --- 0.41616 0.43884 0.44685 0.45839 0.47267 Eigenvalues --- 0.48459 0.49104 0.49812 0.51847 0.56233 Eigenvalues --- 0.57959 0.60176 0.61842 0.75967 0.83892 Eigenvalues --- 0.95392 2.11754 3.46849 24.160081000.00000 RFO step: Lambda=-5.84703318D-06. Quartic linear search produced a step of -0.40479. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.249 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.58162 0.00008 0.00004 -0.00003 0.00001 2.58163 r2 2.53382 0.00001 -0.00005 0.00004 -0.00001 2.53381 r3 2.54009 -0.00004 0.00005 -0.00006 -0.00001 2.54007 r4 2.57639 -0.00007 -0.00004 0.00002 -0.00001 2.57638 r5 2.64857 0.00002 -0.00005 0.00003 -0.00001 2.64856 r6 2.89678 0.00010 0.00003 0.00006 0.00008 2.89686 r7 3.70325 0.00005 -0.00002 0.00005 0.00003 3.70328 r8 3.58054 0.00002 0.00002 0.00002 0.00004 3.58058 r9 3.55663 0.00000 0.00000 0.00005 0.00005 3.55669 r10 3.55789 -0.00002 -0.00001 -0.00005 -0.00006 3.55783 r11 3.69322 0.00004 0.00000 0.00018 0.00018 3.69341 r12 3.55683 -0.00001 -0.00001 0.00002 0.00001 3.55684 r13 3.57770 0.00001 0.00001 -0.00007 -0.00007 3.57763 r14 3.56632 -0.00003 -0.00002 -0.00021 -0.00022 3.56609 r15 2.82619 0.00000 0.00000 -0.00001 0.00000 2.82618 r16 2.00610 -0.00006 0.00000 -0.00005 -0.00005 2.00605 r17 2.01960 -0.00001 -0.00001 0.00001 0.00000 2.01960 r18 2.02110 0.00001 0.00001 -0.00001 0.00000 2.02110 r19 2.00859 -0.00005 0.00000 -0.00006 -0.00006 2.00853 r20 2.07534 0.00001 0.00001 0.00008 0.00008 2.07542 r21 2.05861 0.00000 0.00000 0.00000 -0.00001 2.05860 r22 2.05257 -0.00002 0.00000 -0.00001 -0.00001 2.05256 r23 2.05577 0.00000 0.00000 0.00000 0.00001 2.05577 r24 2.05730 0.00000 0.00000 -0.00001 -0.00001 2.05730 r25 2.05826 0.00000 0.00000 -0.00001 -0.00001 2.05825 r26 2.04364 0.00002 -0.00001 0.00002 0.00001 2.04364 r27 2.05649 0.00000 0.00000 0.00000 0.00000 2.05649 r28 2.04855 0.00001 0.00001 0.00004 0.00005 2.04860 r29 2.05718 0.00001 0.00000 0.00001 0.00001 2.05719 r30 2.05871 0.00000 0.00000 -0.00003 -0.00003 2.05868 r31 2.04695 0.00003 0.00001 0.00006 0.00007 2.04701 r32 2.05319 0.00000 0.00000 -0.00003 -0.00003 2.05316 r33 2.05745 0.00000 -0.00001 -0.00002 -0.00002 2.05743 r34 2.05774 0.00000 0.00000 0.00000 0.00000 2.05774 r35 2.05109 -0.00003 0.00001 -0.00001 0.00000 2.05109 r36 2.05774 0.00000 0.00000 0.00003 0.00003 2.05777 r37 2.05116 -0.00002 0.00000 -0.00005 -0.00005 2.05111 r38 2.05240 -0.00002 0.00000 -0.00002 -0.00002 2.05238 r39 2.03636 0.00001 -0.00001 0.00002 0.00001 2.03637 r40 2.03964 -0.00003 -0.00004 0.00004 0.00000 2.03964 r41 2.03923 0.00001 0.00006 -0.00007 -0.00001 2.03922 a1 2.12048 0.00023 0.00000 0.00001 0.00001 2.12049 a2 2.08033 0.00012 0.00000 -0.00002 -0.00002 2.08031 a3 2.12068 -0.00003 0.00000 -0.00001 -0.00001 2.12067 a4 2.11953 0.00025 0.00000 0.00002 0.00003 2.11956 a5 2.13304 0.00004 0.00001 0.00011 0.00012 2.13316 a6 2.05870 0.00062 0.00003 0.00083 0.00086 2.05957 a7 2.03681 0.00025 -0.00006 0.00012 0.00006 2.03687 a8 1.86721 -0.00002 0.00008 0.00007 0.00015 1.86737 a9 1.93031 0.00006 -0.00003 0.00025 0.00023 1.93053 a10 1.99120 0.00044 -0.00003 0.00023 0.00020 1.99140 a11 1.97568 -0.00016 -0.00007 -0.00056 -0.00063 1.97504 a12 1.90882 0.00017 -0.00002 0.00030 0.00029 1.90910 a13 1.93446 0.00018 0.00004 0.00053 0.00057 1.93503 a14 2.11454 0.00010 0.00019 -0.00021 -0.00002 2.11453 a15 2.05509 -0.00003 -0.00001 -0.00002 -0.00003 2.05506 a16 2.12121 -0.00001 -0.00003 0.00003 0.00000 2.12121 a17 2.03770 -0.00001 -0.00004 0.00004 0.00000 2.03770 a18 2.04884 -0.00002 0.00001 0.00001 0.00002 2.04886 a19 1.82737 -0.00006 -0.00005 -0.00042 -0.00047 1.82691 a20 1.84974 0.00000 0.00000 -0.00002 -0.00002 1.84972 a21 1.99464 0.00006 0.00003 0.00018 0.00022 1.99485 a22 1.98944 0.00000 -0.00002 -0.00007 -0.00010 1.98934 a23 1.90122 0.00001 -0.00011 -0.00014 -0.00025 1.90097 a24 1.92596 0.00001 0.00009 0.00028 0.00036 1.92632 a25 2.01300 -0.00002 0.00002 -0.00013 -0.00011 2.01289 a26 1.90582 0.00000 0.00004 -0.00002 0.00003 1.90585 a27 1.99372 -0.00003 -0.00005 -0.00012 -0.00017 1.99355 a28 1.94022 -0.00001 -0.00001 0.00005 0.00004 1.94026 a29 1.86795 0.00001 0.00001 0.00014 0.00014 1.86809 a30 2.01146 -0.00003 -0.00005 -0.00022 -0.00027 2.01119 a31 1.95606 -0.00001 0.00002 0.00007 0.00009 1.95615 a32 1.89747 0.00000 0.00000 -0.00004 -0.00004 1.89743 a33 1.92627 -0.00001 0.00008 0.00019 0.00027 1.92654 a34 2.03296 0.00005 -0.00008 -0.00013 -0.00021 2.03275 a35 1.90033 -0.00004 -0.00007 -0.00095 -0.00102 1.89931 a36 2.00612 0.00008 -0.00003 0.00045 0.00042 2.00655 a37 1.94181 0.00001 0.00011 0.00067 0.00078 1.94259 a38 1.89866 0.00002 -0.00001 0.00001 0.00000 1.89865 a39 1.90279 -0.00002 -0.00007 0.00006 -0.00001 1.90278 a40 1.90213 0.00001 0.00007 -0.00006 0.00001 1.90215 d1 -0.01047 -0.00013 -0.00004 -0.00004 -0.00008 -0.01056 d2 0.00941 -0.00004 0.00005 0.00002 0.00007 0.00948 d3 0.00099 -0.00008 0.00000 -0.00011 -0.00011 0.00087 d4 3.12576 -0.00007 0.00001 -0.00064 -0.00063 3.12513 d6 5.68644 -0.00016 -0.00021 -0.00002 -0.00023 5.68621 d7 3.66672 -0.00007 -0.00017 0.00014 -0.00002 3.66670 d8 1.50999 0.00010 -0.00017 0.00031 0.00015 1.51014 d10 3.26279 0.00012 0.00005 0.00178 0.00183 3.26462 d11 1.24360 0.00005 0.00000 0.00138 0.00138 1.24498 d12 5.38510 -0.00002 -0.00001 0.00099 0.00097 5.38608 d13 3.13000 0.00008 0.00142 -0.00176 -0.00033 3.12967 d14 3.12245 0.00001 0.00012 -0.00019 -0.00007 3.12238 d15 3.14421 -0.00002 -0.00005 -0.00007 -0.00012 3.14409 d16 3.15240 0.00000 0.00000 0.00019 0.00019 3.15260 d17 3.15046 0.00002 -0.00011 0.00042 0.00032 3.15078 d18 4.86398 0.00005 -0.00021 -0.00085 -0.00105 4.86292 d19 3.32399 0.00000 0.00019 0.00012 0.00031 3.32429 d20 1.28545 0.00002 0.00019 0.00012 0.00032 1.28577 d21 5.35609 -0.00001 0.00019 0.00008 0.00027 5.35636 d22 3.18132 0.00000 -0.00186 -0.00306 -0.00492 3.17640 d23 1.13919 0.00000 -0.00184 -0.00311 -0.00494 1.13425 d24 5.28660 0.00001 -0.00196 -0.00327 -0.00522 5.28138 d25 3.19027 0.00000 -0.00001 -0.00115 -0.00116 3.18911 d26 1.09655 0.00002 -0.00001 -0.00110 -0.00111 1.09544 d27 5.24782 0.00002 0.00002 -0.00109 -0.00107 5.24675 d28 3.11669 -0.00001 0.00047 -0.00053 -0.00007 3.11663 d29 1.04193 0.00000 0.00050 -0.00045 0.00005 1.04198 d30 5.15442 0.00002 0.00050 -0.00034 0.00016 5.15458 d31 2.98782 0.00002 -0.00123 -0.00292 -0.00414 2.98368 d32 0.94848 0.00003 -0.00128 -0.00299 -0.00428 0.94420 d33 5.09319 -0.00001 -0.00132 -0.00317 -0.00449 5.08869 d34 2.95950 -0.00002 0.00288 0.01597 0.01884 2.97835 d35 0.86000 0.00003 0.00300 0.01682 0.01982 0.87982 d36 5.01221 0.00000 0.00290 0.01572 0.01863 5.03084 d37 0.06637 -0.00003 -0.01851 0.02387 0.00536 0.07172 d38 4.26067 0.00002 -0.01802 0.02328 0.00526 4.26593 d39 2.15166 0.00001 -0.01812 0.02338 0.00526 2.15692 d5 6.84571 -0.00003 -0.00018 -0.00121 -0.00140 6.84431 d9 2.87979 0.00831 0.00000 0.00000 0.00000 2.87979 Item Value Threshold Converged? Maximum Force 0.000617 0.002500 YES RMS Force 0.000093 0.001667 YES Maximum Displacement 0.019822 0.010000 NO RMS Displacement 0.003328 0.006667 YES Predicted change in Energy=-1.272799D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.366140( 1) 3 3 N 2 1.340833( 2) 1 121.495( 42) 4 4 C 3 1.344149( 3) 2 119.193( 43) 1 -0.605( 82) 0 5 5 C 4 1.363360( 4) 3 121.505( 44) 2 0.543( 83) 0 6 6 C 1 1.401557( 5) 2 121.442( 45) 3 0.050( 84) 0 7 7 C 6 1.532955( 6) 1 122.221( 46) 2 179.057( 85) 0 8 8 Si 7 1.959692( 7) 6 118.005( 47) 1 392.150( 86) 0 9 9 C 8 1.894761( 8) 7 116.704( 48) 6 325.796( 87) 0 10 10 C 8 1.882118( 9) 7 106.992( 49) 6 210.086( 88) 0 11 11 C 8 1.882721( 10) 7 110.611( 50) 6 86.524( 89) 0 12 12 Si 7 1.954467( 11) 6 114.099( 51) 1 165.000( 90) 0 13 13 C 12 1.882196( 12) 7 113.162( 52) 6 187.049( 91) 0 14 14 C 12 1.893201( 13) 7 109.383( 53) 6 71.332( 92) 0 15 15 C 12 1.887094( 14) 7 110.869( 54) 6 308.599( 93) 0 16 16 C 3 1.495551( 15) 2 121.153( 55) 1 179.317( 94) 0 17 17 H 1 1.061556( 16) 2 117.746( 56) 3 178.899( 95) 0 18 18 H 2 1.068724( 17) 1 121.537( 57) 6 180.143( 96) 0 19 19 H 4 1.069521( 18) 3 116.752( 58) 2 180.630( 97) 0 20 20 H 5 1.062869( 19) 4 117.391( 59) 3 180.526( 98) 0 21 21 H 7 1.098267( 20) 6 104.674( 60) 1 278.625( 99) 0 22 22 H 9 1.089364( 21) 8 105.981( 61) 7 190.468(100) 0 23 23 H 9 1.086166( 22) 8 114.297( 62) 7 73.669(101) 0 24 24 H 9 1.087868( 23) 8 113.981( 63) 7 306.897(102) 0 25 25 H 10 1.088674( 24) 8 108.918( 64) 7 181.995(103) 0 26 26 H 10 1.089178( 25) 8 110.370( 65) 7 64.988(104) 0 27 27 H 10 1.081449( 26) 8 115.330( 66) 7 302.601(105) 0 28 28 H 11 1.088247( 27) 8 109.197( 67) 7 182.723(106) 0 29 29 H 11 1.084073( 28) 8 114.222( 68) 7 62.764(107) 0 30 30 H 11 1.088617( 29) 8 111.168( 69) 7 300.616(108) 0 31 31 H 13 1.089405( 30) 12 107.034( 70) 7 178.570(109) 0 32 32 H 13 1.083233( 31) 12 115.232( 71) 7 59.701(110) 0 33 33 H 13 1.086484( 32) 12 112.079( 72) 7 295.336(111) 0 34 34 H 14 1.088747( 33) 12 108.714( 73) 7 170.952(112) 0 35 35 H 14 1.088909( 34) 12 110.383( 74) 7 54.099(113) 0 36 36 H 14 1.085390( 35) 12 116.468( 75) 7 291.561(114) 0 37 37 H 15 1.088922( 36) 12 108.822( 76) 7 170.647(115) 0 38 38 H 15 1.085399( 37) 12 114.967( 77) 7 50.410(116) 0 39 39 H 15 1.086073( 38) 12 111.302( 78) 7 288.246(117) 0 40 40 H 16 1.077599( 39) 3 108.785( 79) 2 4.110(118) 0 41 41 H 16 1.079329( 40) 3 109.021( 80) 2 244.420(119) 0 42 42 H 16 1.079110( 41) 3 108.985( 81) 2 123.582(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.366140 3 7 0 1.143307 0.000000 2.066626 4 6 0 2.315329 -0.012386 1.408638 5 6 0 2.367562 -0.013920 0.046281 6 6 0 1.195767 -0.001045 -0.731096 7 6 0 1.216697 -0.022412 -2.263759 8 14 0 -0.242573 0.873794 -3.216512 9 6 0 -1.952706 0.816251 -2.402723 10 6 0 -0.485519 -0.045690 -4.840671 11 6 0 0.144357 2.701006 -3.453619 12 14 0 2.947146 0.441789 -3.044787 13 6 0 2.891613 0.613615 -4.918301 14 6 0 4.171752 -0.970131 -2.743073 15 6 0 3.594661 2.063235 -2.328711 16 6 0 1.134434 0.015264 3.562073 17 1 0 -0.939324 -0.018054 -0.494213 18 1 0 -0.910880 -0.001475 1.925128 19 1 0 3.202581 -0.022413 2.005765 20 1 0 3.329132 -0.032688 -0.406179 21 1 0 1.069286 -1.077844 -2.529322 22 1 0 -2.652948 1.188488 -3.149594 23 1 0 -2.057251 1.462679 -1.536145 24 1 0 -2.286916 -0.186805 -2.146521 25 1 0 -1.268193 0.449445 -5.412924 26 1 0 -0.826972 -1.062814 -4.653112 27 1 0 0.388375 -0.102922 -5.475152 28 1 0 -0.699764 3.185260 -3.940692 29 1 0 1.019731 2.894837 -4.063015 30 1 0 0.289773 3.199429 -2.496793 31 1 0 3.892450 0.896335 -5.242641 32 1 0 2.211704 1.369191 -5.292765 33 1 0 2.657113 -0.327501 -5.407953 34 1 0 5.077039 -0.775738 -3.315817 35 1 0 3.763461 -1.910965 -3.108932 36 1 0 4.480026 -1.131719 -1.715003 37 1 0 4.623522 2.205652 -2.655686 38 1 0 3.591487 2.118988 -1.244750 39 1 0 3.025472 2.912051 -2.696257 40 1 0 0.114380 -0.048022 3.903694 41 1 0 1.578645 0.936447 3.907108 42 1 0 1.691460 -0.834671 3.925133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366140 0.000000 3 N 2.361799 1.340833 0.000000 4 C 2.710196 2.315752 1.344149 0.000000 5 C 2.368055 2.710640 2.362369 1.363360 0.000000 6 C 1.401557 2.414179 2.798214 2.414955 1.406265 7 C 2.570108 3.828449 4.331065 3.833222 2.580861 8 Si 3.341901 4.671515 5.531340 5.359122 4.271610 9 C 3.201938 4.322460 5.497877 5.781803 5.035029 10 C 4.865173 6.225939 7.096895 6.848337 5.658920 11 C 4.386770 5.526875 6.226270 5.976383 4.956083 12 Si 4.260466 5.323262 5.438341 4.520892 3.177780 13 C 5.738260 6.944937 7.226500 6.383897 5.031451 14 C 5.086169 5.935512 5.765920 4.647611 3.456868 15 C 4.754095 5.552517 5.439215 4.462361 3.385400 16 C 3.738387 2.471699 1.495551 2.456127 3.725889 17 H 1.061556 2.084123 3.300845 3.770098 3.350767 18 H 2.129747 1.068724 2.059055 3.267308 3.778677 19 H 3.778904 3.265906 2.060294 1.069521 2.130002 20 H 3.353978 3.771645 3.300555 2.078887 1.062869 21 H 2.950015 4.180879 4.721225 4.265602 3.074277 22 H 4.286091 5.370520 6.559955 6.848602 6.071648 23 H 2.954903 3.846423 5.036166 5.474214 4.925788 24 H 3.142043 4.195673 5.436170 5.818096 5.148051 25 H 5.577639 6.911297 7.871531 7.719367 6.575434 26 H 4.844059 6.168051 7.082828 6.908131 5.778366 27 H 5.489874 6.853080 7.580167 7.148980 5.866116 28 H 5.115135 6.228805 7.044903 6.923226 5.961475 29 H 5.091957 6.236639 6.779960 6.330048 5.211893 30 H 4.068696 5.024198 5.638232 5.447111 4.594566 31 H 6.590893 7.722083 7.860444 6.895839 5.579116 32 H 5.897430 7.148939 7.561534 6.843120 5.517490 33 H 6.034357 7.283944 7.633361 6.832425 5.470908 34 H 6.113325 6.949735 6.711685 5.525417 4.384671 35 H 5.242222 6.151561 6.107651 5.109808 3.937345 36 H 4.928758 5.553815 5.168675 3.961812 2.968855 37 H 5.770141 6.512829 6.267139 5.173604 4.161308 38 H 4.351815 4.919922 4.631296 3.634804 2.777418 39 H 4.990323 5.842653 5.891319 5.089872 4.063947 40 H 3.905665 2.540585 2.106138 3.327274 4.467396 41 H 4.316775 3.134577 2.110409 2.772244 4.053588 42 H 4.354811 3.179018 2.109786 2.719947 4.021970 6 7 8 9 10 6 C 0.000000 7 C 1.532955 0.000000 8 Si 3.001909 1.959692 0.000000 9 C 3.657212 3.281430 1.894761 0.000000 10 C 4.440419 3.088455 1.882118 2.973074 0.000000 11 C 3.977270 3.159539 1.882721 3.009046 3.140859 12 Si 2.935404 1.954467 3.223418 4.955908 3.904616 13 C 4.559209 3.202572 3.575877 5.462291 3.441763 14 C 3.720708 3.140105 4.807335 6.388739 5.190827 15 C 3.545182 3.163677 4.114282 5.686275 5.235014 16 C 4.293638 5.826534 6.970110 6.763935 8.557691 17 H 2.148259 2.789218 2.948180 2.316338 4.370171 18 H 3.390204 4.698275 5.258249 4.525967 6.779300 19 H 3.393842 4.708775 6.320161 6.834845 7.776651 20 H 2.158198 2.813022 4.634302 5.710053 5.849483 21 H 2.099789 1.098267 2.449917 3.568762 2.970706 22 H 4.698588 4.150318 2.431752 1.089364 3.013418 23 H 3.656873 3.667922 2.542336 1.086166 3.957955 24 H 3.763910 3.509427 2.539506 1.087868 3.243977 25 H 5.309761 4.039130 2.460934 3.108763 1.088674 26 H 4.538837 3.311802 2.481087 3.140448 1.089178 27 H 4.813349 3.317475 2.540379 3.970561 1.081449 28 H 4.903783 4.095618 2.465023 3.089889 3.360789 29 H 4.418010 3.433142 2.528754 3.989044 3.393704 30 H 3.765839 3.360618 2.491980 3.273698 4.077455 31 H 5.332113 4.108222 4.604793 6.499030 4.496177 32 H 4.870164 3.478718 3.252648 5.099058 3.079171 33 H 4.910713 3.471863 3.828015 5.620498 3.205832 34 H 4.727071 4.071433 5.570375 7.265362 5.813794 35 H 3.986847 3.281304 4.880037 6.372677 4.952979 36 H 3.610104 3.490130 5.345984 6.756300 5.967067 37 H 4.508111 4.089540 5.076145 6.726159 5.995415 38 H 3.240039 3.356129 4.487579 5.811722 5.851364 39 H 3.961793 3.474161 3.886550 5.409325 5.066932 40 H 4.759505 6.265240 7.188497 6.692587 8.764919 41 H 4.747464 6.255399 7.353007 7.231795 9.041515 42 H 4.756165 6.259996 7.593578 7.486472 9.066479 11 12 13 14 15 11 C 0.000000 12 Si 3.623097 0.000000 13 C 3.748321 1.882196 0.000000 14 C 5.495637 1.893201 2.979702 0.000000 15 C 3.684666 1.887094 3.049860 3.115452 0.000000 16 C 7.577163 6.864288 8.681154 7.067614 6.704345 17 H 4.162419 4.671352 5.886224 5.664532 5.315464 18 H 6.111288 6.307210 7.853012 6.968754 6.531314 19 H 6.824559 5.078267 6.960166 4.938514 4.826110 20 H 5.186787 2.708005 4.579124 2.655161 2.856489 21 H 3.998690 2.470091 3.448062 3.111686 4.035361 22 H 3.194535 5.650628 5.848159 7.169479 6.361733 23 H 3.171314 5.325618 6.054018 6.795272 5.738722 24 H 3.994877 5.347655 5.927950 6.533289 6.299906 25 H 3.302075 4.834999 4.192325 6.223850 5.980304 26 H 4.067998 4.369726 4.087617 5.352017 5.892865 27 H 3.465278 3.570811 2.662650 4.746604 4.987243 28 H 1.088247 4.650724 4.524054 6.514080 4.722235 29 H 1.084073 3.281640 3.072366 5.159018 3.213975 30 H 1.088617 3.868657 4.395419 5.702249 3.498781 31 H 4.528315 2.435318 1.089405 3.132020 3.152986 32 H 3.070848 2.540542 1.083233 3.976826 3.343633 33 H 4.393770 2.502095 1.086484 3.131884 4.009531 34 H 6.036396 2.468253 3.045380 1.088747 3.351356 35 H 5.872563 2.491172 3.226056 1.088909 4.053579 36 H 6.042399 2.567873 3.978739 1.085390 3.371681 37 H 4.576570 2.464315 3.263973 3.208946 1.088922 38 H 4.135281 2.543286 4.031246 3.482002 1.085399 39 H 2.986462 2.495957 3.199719 4.048146 1.086073 40 H 7.854178 7.519699 9.272453 7.841688 7.443966 41 H 7.703969 7.102557 8.928378 7.388108 6.649767 42 H 8.327095 7.196241 9.041251 7.115839 7.150566 16 17 18 19 20 16 C 0.000000 17 H 4.555770 0.000000 18 H 2.619767 2.419564 0.000000 19 H 2.588580 4.837900 4.114304 0.000000 20 H 4.534978 4.269389 4.838767 2.415283 0.000000 21 H 6.189041 3.049482 4.992169 5.121708 3.272154 22 H 7.795331 3.382794 5.495781 7.895012 6.693495 23 H 6.186574 2.127899 3.929163 6.512792 5.703163 24 H 6.658417 2.138833 4.301877 6.884989 5.881542 25 H 9.301167 4.951810 7.360571 8.674526 6.814349 26 H 8.514613 4.289591 6.663837 7.852412 6.030821 27 H 9.068738 5.155554 7.514152 7.993144 5.860671 28 H 8.348931 4.711351 6.678899 7.802423 6.251398 29 H 8.151507 5.005914 6.926307 7.078508 5.222661 30 H 6.896536 3.984118 5.589341 6.256016 4.904584 31 H 9.268545 6.835913 8.674961 7.338896 4.956992 32 H 9.022294 5.905889 7.982933 7.495794 5.205058 33 H 9.104801 6.097127 8.161552 7.440015 5.055321 34 H 7.967132 6.688210 7.995133 5.692129 3.474665 35 H 7.424584 5.704039 7.130033 5.480998 3.319856 36 H 6.352644 5.665680 6.602262 4.087363 2.060448 37 H 7.458691 6.368837 7.515642 5.358402 3.427229 38 H 5.793817 5.065422 5.900491 3.911866 2.324165 39 H 7.150811 5.399455 6.733550 5.545400 3.742747 40 H 1.077599 4.522475 2.228913 3.624883 5.376790 41 H 1.079329 5.159735 3.317481 2.678000 4.754773 42 H 1.079110 5.207543 3.386209 2.574339 4.699512 21 22 23 24 25 21 H 0.000000 22 H 4.401821 0.000000 23 H 4.149204 1.741623 0.000000 24 H 3.493505 1.741139 1.773726 0.000000 25 H 4.013923 2.754341 4.083952 3.480229 0.000000 26 H 2.847192 3.265443 4.196092 3.030153 1.748977 27 H 3.176795 4.040496 4.893666 4.271299 1.747341 28 H 4.826547 2.903078 3.254520 4.136293 3.158364 29 H 4.258740 4.151450 4.231308 4.909520 3.610650 30 H 4.347846 3.623484 3.073705 4.269496 4.300406 31 H 4.385173 6.878113 7.032624 6.995978 5.182755 32 H 3.863899 5.318898 5.687258 5.705923 3.601397 33 H 3.372051 5.966167 6.357740 5.924538 4.001462 34 H 4.095354 7.977375 7.686080 7.479434 6.794181 35 H 2.878996 7.125908 6.909112 6.364435 6.016433 36 H 3.507017 7.636801 7.035544 6.846209 7.015463 37 H 4.840446 7.363802 6.814551 7.330570 6.737873 38 H 4.269820 6.594485 5.694198 6.378518 6.616460 39 H 4.446773 5.951523 5.411156 6.174672 5.646261 40 H 6.584533 7.676974 6.048972 6.510806 9.431774 41 H 6.763464 8.232068 6.567014 7.269848 9.757287 42 H 6.488931 8.545105 7.011149 7.287811 9.879666 26 27 28 29 30 26 H 0.000000 27 H 1.753343 0.000000 28 H 4.309276 3.788239 0.000000 29 H 4.406987 3.373322 1.748133 0.000000 30 H 4.905461 4.448130 1.750494 1.754613 0.000000 31 H 5.143808 3.651180 5.293645 3.692972 5.081654 32 H 3.944282 2.350513 3.688204 2.293617 3.855003 33 H 3.639961 2.280816 5.075525 3.856597 5.149600 34 H 6.060372 5.205667 7.032170 5.522062 6.276198 35 H 4.916902 4.501024 6.825226 5.615520 6.209456 36 H 6.066421 5.651438 7.100719 5.805166 6.076862 37 H 6.661867 5.587072 5.563115 3.929741 4.449070 38 H 6.423673 5.752661 5.178790 3.893390 3.692733 39 H 5.871129 4.875099 3.937085 2.427204 2.757974 40 H 8.668038 9.383008 8.523576 8.540992 7.179341 41 H 9.113803 9.514401 8.475628 8.226210 6.913191 42 H 8.943201 9.518342 9.151448 8.841435 7.712316 31 32 33 34 35 31 H 0.000000 32 H 1.746715 0.000000 33 H 1.746757 1.757959 0.000000 34 H 2.812779 4.088910 3.230169 0.000000 35 H 3.528496 4.235150 3.002809 1.748436 0.000000 36 H 4.111262 4.919371 4.196148 1.745209 1.750351 37 H 2.990169 3.670247 4.225944 3.087092 4.229855 38 H 4.191490 4.341937 4.918396 3.856893 4.443565 39 H 3.361373 3.128016 4.240716 4.265275 4.896571 40 H 9.940879 9.538455 9.656623 8.790842 8.121778 41 H 9.437860 9.231776 9.462083 8.206155 7.880736 42 H 9.585866 9.491960 9.396606 7.993559 7.411456 36 37 38 39 40 36 H 0.000000 37 H 3.470377 0.000000 38 H 3.402607 1.750243 0.000000 39 H 4.408022 1.747687 1.748198 0.000000 40 H 7.197432 8.272659 6.579718 7.797169 0.000000 41 H 6.656084 7.345231 5.656109 7.042780 1.764445 42 H 6.298847 7.819702 6.249952 7.724010 1.762514 41 42 41 H 0.000000 42 H 1.774799 0.000000 Interatomic angles: C1-C2-N3=121.4951 C2-N3-C4=119.1931 N3-C4-C5=121.5052 C2-C1-C6=121.4417 C1-C6-C7=122.2213 C6-C7-Si8=118.0045 C7-Si8-C9=116.7043 C7-Si8-C10=106.9923 C9-Si8-C10=103.8445 C7-Si8-C11=110.6114 C9-Si8-C11=105.608 C10-Si8-C11=113.078 C6-C7-Si12=114.0989 Si8-C7-Si12=110.8789 C7-Si12-C13=113.1617 C7-Si12-C14=109.3835 C13-Si12-C14=104.2291 C7-Si12-C15=110.8692 C13-Si12-C15=108.0227 C14-Si12-C15=111.0005 C2-N3-C16=121.1534 C4-N3-C16=119.6535 C2-C1-H17=117.7462 C6-C1-H17=120.802 C1-C2-H18=121.5365 N3-C2-H18=116.9683 N3-C4-H19=116.7518 C5-C4-H19=121.7429 C4-C5-H20=117.3912 C6-C7-H21=104.674 Si8-C7-H21=102.8252 Si12-C7-H21=104.5044 Si8-C9-H22=105.9813 Si8-C9-H23=114.2967 H22-C9-H23=106.3654 Si8-C9-H24=113.9809 H22-C9-H24=106.2035 H23-C9-H24=109.3466 Si8-C10-H25=108.9177 Si8-C10-H26=110.3702 H25-C10-H26=106.8493 Si8-C10-H27=115.3299 H25-C10-H27=107.2549 H26-C10-H27=107.7545 Si8-C11-H28=109.1972 Si8-C11-H29=114.222 H28-C11-H29=107.1684 Si8-C11-H30=111.1684 H28-C11-H30=107.0537 H29-C11-H30=107.7194 Si12-C13-H31=107.0337 Si12-C13-H32=115.2325 H31-C13-H32=107.0196 Si12-C13-H33=112.0793 H31-C13-H33=106.7925 H32-C13-H33=108.2357 Si12-C14-H34=108.7145 Si12-C14-H35=110.3826 H34-C14-H35=106.8155 Si12-C14-H36=116.4679 H34-C14-H36=106.7799 H35-C14-H36=107.224 Si12-C15-H37=108.8225 Si12-C15-H38=114.9666 H37-C15-H38=107.2128 Si12-C15-H39=111.3021 H37-C15-H39=106.9381 H38-C15-H39=107.235 N3-C16-H40=108.7848 N3-C16-H41=109.0214 H40-C16-H41=109.7772 N3-C16-H42=108.9849 H40-C16-H42=109.6156 H41-C16-H42=110.6234 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.720484 1.215117 -0.387232 2 6 0 -3.074786 1.201168 -0.208318 3 7 0 -3.740599 0.058253 0.011387 4 6 0 -3.060589 -1.100732 0.044194 5 6 0 -1.708927 -1.138885 -0.129891 6 6 0 -0.965943 0.034585 -0.350171 7 6 0 0.551207 0.027002 -0.569599 8 14 0 1.574768 1.588747 0.025102 9 6 0 0.717827 3.272714 -0.116413 10 6 0 3.060201 1.741638 -1.120533 11 6 0 2.055131 1.415519 1.837250 12 14 0 1.428621 -1.631027 -0.020941 13 6 0 3.306669 -1.537103 -0.103262 14 6 0 0.978083 -3.011921 -1.235172 15 6 0 0.944046 -2.096358 1.742516 16 6 0 -5.221341 0.053542 0.221278 17 1 0 -1.256382 2.151227 -0.574875 18 1 0 -3.651909 2.100162 -0.238515 19 1 0 -3.631637 -1.989371 0.211825 20 1 0 -1.238752 -2.091635 -0.100009 21 1 0 0.674676 0.055587 -1.660529 22 1 0 1.488709 4.018483 0.074071 23 1 0 -0.060497 3.441564 0.622139 24 1 0 0.326133 3.487521 -1.108326 25 1 0 3.671765 2.581552 -0.795346 26 1 0 2.734561 1.962734 -2.136104 27 1 0 3.703667 0.873451 -1.162191 28 1 0 2.579313 2.314361 2.155996 29 1 0 2.706143 0.574285 2.046352 30 1 0 1.174509 1.318229 2.469806 31 1 0 3.689696 -2.495729 0.244775 32 1 0 3.758315 -0.771546 0.515877 33 1 0 3.664849 -1.406657 -1.120680 34 1 0 1.593581 -3.883180 -1.017369 35 1 0 1.209231 -2.710063 -2.255552 36 1 0 -0.054204 -3.347116 -1.225200 37 1 0 1.312294 -3.098824 1.955139 38 1 0 -0.123412 -2.097904 1.939040 39 1 0 1.403628 -1.430210 2.466799 40 1 0 -5.593683 1.056148 0.089507 41 1 0 -5.433480 -0.286031 1.223595 42 1 0 -5.676924 -0.600606 -0.506056 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5634186 0.3008710 0.2260382 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1418.8638962260 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -1133.65631448 A.U. after 8 cycles Convg = 0.6075D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000036396 -0.003689573 0.000033486 2 6 0.000010819 -0.000018594 0.000002948 3 7 -0.000045248 0.000068392 0.000001601 4 6 0.000009241 -0.000014073 -0.000008967 5 6 0.000014205 -0.000022611 0.000016337 6 6 0.000263980 0.004239350 -0.000061077 7 6 -0.000949073 0.001771422 -0.000018507 8 14 0.000015114 0.000032595 0.000002596 9 6 0.000002017 -0.000011107 0.000004571 10 6 0.000015554 -0.000003592 -0.000005286 11 6 -0.000002780 0.000006415 -0.000004983 12 14 0.000642581 -0.002312924 0.000003022 13 6 0.000010969 -0.000000863 -0.000006637 14 6 0.000012641 0.000016125 0.000019192 15 6 -0.000015804 -0.000012073 -0.000014426 16 6 0.000031973 -0.000032502 0.000002381 17 1 -0.000001721 0.000021432 -0.000000188 18 1 0.000002620 0.000008913 -0.000008097 19 1 0.000002577 0.000001433 0.000005319 20 1 -0.000007012 -0.000015318 0.000003954 21 1 -0.000034963 -0.000009554 0.000023788 22 1 0.000001505 -0.000000024 -0.000000068 23 1 -0.000018111 -0.000007007 -0.000007661 24 1 0.000005770 -0.000003273 0.000004695 25 1 0.000001481 -0.000000325 0.000000584 26 1 -0.000006598 -0.000000288 0.000000573 27 1 -0.000019969 -0.000004918 0.000006740 28 1 0.000000760 0.000002995 0.000002347 29 1 -0.000009821 0.000004953 0.000006379 30 1 0.000001922 -0.000000704 0.000006571 31 1 0.000000335 -0.000004864 -0.000000188 32 1 0.000014083 -0.000015030 -0.000002062 33 1 0.000007160 0.000002019 0.000000355 34 1 0.000004227 0.000006887 0.000010230 35 1 0.000005203 0.000003279 -0.000016360 36 1 -0.000007317 -0.000000036 -0.000000467 37 1 0.000003581 -0.000013952 0.000007199 38 1 0.000017952 0.000015524 -0.000011784 39 1 -0.000007383 -0.000003901 0.000000302 40 1 -0.000006623 0.000012649 0.000011912 41 1 -0.000012012 -0.000013516 -0.000013753 42 1 0.000009771 -0.000003759 0.000003431 ------------------------------------------------------------------- Cartesian Forces: Max 0.004239350 RMS 0.000573790 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000017( 1) 3 N 2 0.000009( 2) 1 0.000050( 42) 4 C 3 0.000009( 3) 2 0.000088( 43) 1 -0.000224( 82) 0 5 C 4 -0.000020( 4) 3 0.000023( 44) 2 -0.000081( 83) 0 6 C 1 -0.000015( 5) 2 0.000033( 45) 3 -0.000225( 84) 0 7 C 6 -0.000007( 6) 1 -0.000010( 46) 2 -0.000136( 85) 0 8 Si 7 0.000009( 7) 6 -0.000122( 47) 1 -0.000095( 86) 0 9 C 8 0.000009( 8) 7 -0.000025( 48) 6 -0.000087( 87) 0 10 C 8 0.000003( 9) 7 0.000014( 49) 6 0.000066( 88) 0 11 C 8 0.000010( 10) 7 0.000015( 50) 6 -0.000069( 89) 0 12 Si 7 0.000063( 11) 6 0.000000( 51) 1 0.008074( 90) 0 13 C 12 0.000006( 12) 7 0.000113( 52) 6 -0.000104( 91) 0 14 C 12 -0.000008( 13) 7 0.000067( 53) 6 -0.000068( 92) 0 15 C 12 -0.000020( 14) 7 0.000080( 54) 6 -0.000049( 93) 0 16 C 3 0.000003( 15) 2 0.000091( 55) 1 0.000064( 94) 0 17 H 1 0.000001( 16) 2 -0.000001( 56) 3 0.000038( 95) 0 18 H 2 -0.000006( 17) 1 -0.000011( 57) 6 -0.000015( 96) 0 19 H 4 0.000005( 18) 3 -0.000006( 58) 2 -0.000003( 97) 0 20 H 5 -0.000008( 19) 4 -0.000001( 59) 3 0.000028( 98) 0 21 H 7 0.000008( 20) 6 -0.000056( 60) 1 0.000066( 99) 0 22 H 9 -0.000001( 21) 8 -0.000002( 61) 7 0.000000( 100) 0 23 H 9 -0.000009( 22) 8 0.000038( 62) 7 0.000009( 101) 0 24 H 9 0.000002( 23) 8 -0.000009( 63) 7 0.000012( 102) 0 25 H 10 -0.000002( 24) 8 0.000000( 64) 7 0.000001( 103) 0 26 H 10 0.000002( 25) 8 -0.000001( 65) 7 0.000012( 104) 0 27 H 10 -0.000020( 26) 8 0.000017( 66) 7 0.000003( 105) 0 28 H 11 0.000000( 27) 8 0.000006( 67) 7 0.000005( 106) 0 29 H 11 -0.000011( 28) 8 0.000014( 68) 7 0.000001( 107) 0 30 H 11 0.000006( 29) 8 -0.000007( 69) 7 0.000003( 108) 0 31 H 13 -0.000001( 30) 12 0.000000( 70) 7 0.000009( 109) 0 32 H 13 -0.000019( 31) 12 0.000019( 71) 7 0.000000( 110) 0 33 H 13 -0.000003( 32) 12 0.000002( 72) 7 -0.000012( 111) 0 34 H 14 -0.000001( 33) 12 -0.000001( 73) 7 0.000025( 112) 0 35 H 14 0.000001( 34) 12 -0.000004( 74) 7 0.000033( 113) 0 36 H 14 -0.000003( 35) 12 -0.000008( 75) 7 0.000010( 114) 0 37 H 15 -0.000001( 36) 12 -0.000017( 76) 7 -0.000027( 115) 0 38 H 15 -0.000011( 37) 12 0.000045( 77) 7 0.000019( 116) 0 39 H 15 0.000001( 38) 12 -0.000013( 78) 7 0.000010( 117) 0 40 H 16 0.000009( 39) 3 0.000020( 79) 2 -0.000025( 118) 0 41 H 16 -0.000021( 40) 3 -0.000015( 80) 2 0.000010( 119) 0 42 H 16 0.000009( 41) 3 0.000001( 81) 2 0.000012( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.008073515 RMS 0.000738482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 55 out of a maximum of 130 on scan point 7 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 36 38 37 39 40 41 42 43 44 45 46 48 47 49 51 50 52 53 54 55 Trust test= 4.12D-01 RLast= 3.65D-02 DXMaxT set to 5.00D-02 Eigenvalues --- 0.00017 0.00035 0.00158 0.00254 0.00438 Eigenvalues --- 0.00729 0.00927 0.02209 0.03582 0.03992 Eigenvalues --- 0.04220 0.07038 0.07563 0.07663 0.07769 Eigenvalues --- 0.07855 0.07995 0.08084 0.08110 0.08274 Eigenvalues --- 0.08462 0.08675 0.08735 0.09215 0.09538 Eigenvalues --- 0.09717 0.10643 0.12984 0.13288 0.15752 Eigenvalues --- 0.16809 0.17565 0.17816 0.18320 0.18498 Eigenvalues --- 0.18679 0.19305 0.19601 0.19872 0.20120 Eigenvalues --- 0.20487 0.20591 0.21249 0.21778 0.22214 Eigenvalues --- 0.23056 0.24296 0.26092 0.26863 0.28278 Eigenvalues --- 0.29930 0.30114 0.30201 0.30622 0.31108 Eigenvalues --- 0.31433 0.31476 0.31731 0.32291 0.32450 Eigenvalues --- 0.32593 0.32838 0.33144 0.33582 0.33738 Eigenvalues --- 0.33813 0.34110 0.34235 0.34451 0.35101 Eigenvalues --- 0.35134 0.35688 0.36252 0.36404 0.37611 Eigenvalues --- 0.37690 0.38329 0.38333 0.38355 0.38404 Eigenvalues --- 0.38439 0.38498 0.38519 0.38540 0.38576 Eigenvalues --- 0.38617 0.38755 0.38964 0.39179 0.39289 Eigenvalues --- 0.39436 0.39516 0.39793 0.40002 0.40471 Eigenvalues --- 0.40724 0.41039 0.41192 0.41253 0.41318 Eigenvalues --- 0.41616 0.43885 0.44686 0.45840 0.47267 Eigenvalues --- 0.48459 0.49104 0.49813 0.51847 0.56232 Eigenvalues --- 0.57958 0.60177 0.61843 0.75966 0.83892 Eigenvalues --- 0.95422 2.11754 3.46849 24.160081000.00000 RFO step: Lambda=-6.38442214D-07. Quartic linear search produced a step of -0.24884. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.58163 0.00002 0.00000 0.00006 0.00005 2.58169 r2 2.53381 0.00001 0.00000 -0.00008 -0.00007 2.53373 r3 2.54007 0.00001 0.00000 0.00006 0.00007 2.54014 r4 2.57638 -0.00002 0.00000 -0.00006 -0.00006 2.57632 r5 2.64856 -0.00001 0.00000 -0.00006 -0.00005 2.64851 r6 2.89686 -0.00001 -0.00002 0.00008 0.00006 2.89692 r7 3.70328 0.00001 -0.00001 0.00001 0.00000 3.70328 r8 3.58058 0.00001 -0.00001 0.00005 0.00004 3.58062 r9 3.55669 0.00000 -0.00001 -0.00002 -0.00004 3.55665 r10 3.55783 0.00001 0.00001 0.00000 0.00002 3.55785 r11 3.69341 0.00006 -0.00005 0.00009 0.00005 3.69346 r12 3.55684 0.00001 0.00000 0.00000 0.00000 3.55683 r13 3.57763 -0.00001 0.00002 -0.00004 -0.00002 3.57761 r14 3.56609 -0.00002 0.00006 -0.00012 -0.00007 3.56602 r15 2.82618 0.00000 0.00000 0.00000 0.00000 2.82618 r16 2.00605 0.00000 0.00001 -0.00002 -0.00001 2.00604 r17 2.01960 -0.00001 0.00000 -0.00001 -0.00001 2.01958 r18 2.02110 0.00001 0.00000 0.00001 0.00002 2.02112 r19 2.00853 -0.00001 0.00001 -0.00003 -0.00002 2.00851 r20 2.07542 0.00001 -0.00002 0.00004 0.00001 2.07544 r21 2.05860 0.00000 0.00000 -0.00001 -0.00001 2.05859 r22 2.05256 -0.00001 0.00000 0.00001 0.00001 2.05257 r23 2.05577 0.00000 0.00000 0.00000 0.00000 2.05577 r24 2.05730 0.00000 0.00000 0.00001 0.00001 2.05731 r25 2.05825 0.00000 0.00000 0.00001 0.00001 2.05826 r26 2.04364 -0.00002 0.00000 -0.00006 -0.00006 2.04358 r27 2.05649 0.00000 0.00000 0.00000 0.00000 2.05649 r28 2.04860 -0.00001 -0.00001 0.00002 0.00001 2.04861 r29 2.05719 0.00001 0.00000 0.00001 0.00000 2.05719 r30 2.05868 0.00000 0.00001 -0.00001 0.00000 2.05868 r31 2.04701 -0.00002 -0.00002 -0.00001 -0.00003 2.04698 r32 2.05316 0.00000 0.00001 0.00000 0.00000 2.05316 r33 2.05743 0.00000 0.00001 0.00001 0.00001 2.05745 r34 2.05774 0.00000 0.00000 0.00001 0.00001 2.05775 r35 2.05109 0.00000 0.00000 -0.00004 -0.00004 2.05105 r36 2.05777 0.00000 -0.00001 0.00000 0.00000 2.05776 r37 2.05111 -0.00001 0.00001 -0.00002 -0.00001 2.05110 r38 2.05238 0.00000 0.00001 0.00000 0.00001 2.05239 r39 2.03637 0.00001 0.00000 0.00001 0.00001 2.03638 r40 2.03964 -0.00002 0.00000 -0.00004 -0.00004 2.03959 r41 2.03922 0.00001 0.00000 0.00003 0.00003 2.03925 a1 2.12049 0.00005 0.00000 0.00001 0.00001 2.12050 a2 2.08031 0.00009 0.00000 -0.00002 -0.00002 2.08029 a3 2.12067 0.00002 0.00000 0.00001 0.00001 2.12068 a4 2.11956 0.00003 -0.00001 0.00003 0.00002 2.11958 a5 2.13316 -0.00001 -0.00003 0.00004 0.00001 2.13317 a6 2.05957 -0.00012 -0.00022 -0.00002 -0.00023 2.05933 a7 2.03687 -0.00003 -0.00001 -0.00019 -0.00021 2.03667 a8 1.86737 0.00001 -0.00004 0.00020 0.00016 1.86753 a9 1.93053 0.00002 -0.00006 0.00007 0.00001 1.93055 a10 1.99140 0.00000 -0.00005 0.00007 0.00002 1.99143 a11 1.97504 0.00011 0.00016 0.00017 0.00033 1.97538 a12 1.90910 0.00007 -0.00007 0.00022 0.00015 1.90925 a13 1.93503 0.00008 -0.00014 0.00005 -0.00009 1.93494 a14 2.11453 0.00009 0.00000 0.00027 0.00027 2.11480 a15 2.05506 0.00000 0.00001 -0.00005 -0.00004 2.05502 a16 2.12121 -0.00001 0.00000 -0.00006 -0.00006 2.12116 a17 2.03770 -0.00001 0.00000 -0.00004 -0.00004 2.03766 a18 2.04886 0.00000 -0.00001 -0.00001 -0.00001 2.04885 a19 1.82691 -0.00006 0.00012 -0.00019 -0.00008 1.82683 a20 1.84972 0.00000 0.00001 0.00007 0.00008 1.84980 a21 1.99485 0.00004 -0.00005 -0.00001 -0.00006 1.99479 a22 1.98934 -0.00001 0.00002 -0.00005 -0.00002 1.98932 a23 1.90097 0.00000 0.00006 -0.00021 -0.00015 1.90083 a24 1.92632 0.00000 -0.00009 0.00002 -0.00007 1.92625 a25 2.01289 0.00002 0.00003 0.00021 0.00023 2.01312 a26 1.90585 0.00001 -0.00001 0.00005 0.00004 1.90589 a27 1.99355 0.00001 0.00004 -0.00008 -0.00004 1.99351 a28 1.94026 -0.00001 -0.00001 0.00003 0.00002 1.94028 a29 1.86809 0.00000 -0.00004 -0.00007 -0.00011 1.86798 a30 2.01119 0.00002 0.00007 0.00004 0.00011 2.01129 a31 1.95615 0.00000 -0.00002 0.00003 0.00001 1.95616 a32 1.89743 0.00000 0.00001 -0.00002 -0.00001 1.89742 a33 1.92654 0.00000 -0.00007 -0.00019 -0.00026 1.92628 a34 2.03275 -0.00001 0.00005 0.00022 0.00028 2.03302 a35 1.89931 -0.00002 0.00025 -0.00033 -0.00007 1.89924 a36 2.00655 0.00004 -0.00011 0.00023 0.00013 2.00667 a37 1.94259 -0.00001 -0.00019 0.00018 -0.00001 1.94257 a38 1.89865 0.00002 0.00000 0.00004 0.00004 1.89869 a39 1.90278 -0.00002 0.00000 -0.00010 -0.00010 1.90269 a40 1.90215 0.00000 0.00000 0.00006 0.00006 1.90220 d1 -0.01056 -0.00022 0.00002 -0.00002 0.00000 -0.01056 d2 0.00948 -0.00008 -0.00002 0.00002 0.00000 0.00948 d3 0.00087 -0.00022 0.00003 -0.00004 -0.00002 0.00086 d4 3.12513 -0.00014 0.00016 -0.00021 -0.00006 3.12507 d6 5.68621 -0.00009 0.00006 -0.00097 -0.00091 5.68530 d7 3.66670 0.00007 0.00001 -0.00065 -0.00065 3.66605 d8 1.51014 -0.00007 -0.00004 -0.00080 -0.00083 1.50930 d10 3.26462 -0.00010 -0.00046 -0.00012 -0.00058 3.26405 d11 1.24498 -0.00007 -0.00034 -0.00015 -0.00049 1.24449 d12 5.38608 -0.00005 -0.00024 -0.00033 -0.00058 5.38550 d13 3.12967 0.00006 0.00008 0.00064 0.00072 3.13039 d14 3.12238 0.00004 0.00002 0.00008 0.00010 3.12247 d15 3.14409 -0.00002 0.00003 -0.00007 -0.00004 3.14405 d16 3.15260 0.00000 -0.00005 0.00003 -0.00002 3.15257 d17 3.15078 0.00003 -0.00008 0.00003 -0.00004 3.15074 d18 4.86292 0.00007 0.00026 -0.00021 0.00005 4.86297 d19 3.32429 0.00000 -0.00008 0.00125 0.00117 3.32547 d20 1.28577 0.00001 -0.00008 0.00123 0.00115 1.28691 d21 5.35636 0.00001 -0.00007 0.00127 0.00120 5.35757 d22 3.17640 0.00000 0.00122 -0.00057 0.00065 3.17705 d23 1.13425 0.00001 0.00123 -0.00041 0.00083 1.13507 d24 5.28138 0.00000 0.00130 -0.00063 0.00067 5.28205 d25 3.18911 0.00000 0.00029 0.00013 0.00042 3.18953 d26 1.09544 0.00000 0.00028 0.00015 0.00042 1.09586 d27 5.24675 0.00000 0.00027 0.00018 0.00045 5.24720 d28 3.11663 0.00001 0.00002 0.00020 0.00021 3.11684 d29 1.04198 0.00000 -0.00001 0.00022 0.00021 1.04219 d30 5.15458 -0.00001 -0.00004 0.00014 0.00010 5.15469 d31 2.98368 0.00003 0.00103 0.00350 0.00453 2.98821 d32 0.94420 0.00003 0.00106 0.00367 0.00474 0.94894 d33 5.08869 0.00001 0.00112 0.00374 0.00485 5.09355 d34 2.97835 -0.00003 -0.00469 0.00586 0.00117 2.97951 d35 0.87982 0.00002 -0.00493 0.00619 0.00125 0.88107 d36 5.03084 0.00001 -0.00463 0.00583 0.00120 5.03203 d37 0.07172 -0.00002 -0.00133 -0.00281 -0.00415 0.06758 d38 4.26593 0.00001 -0.00131 -0.00260 -0.00391 4.26202 d39 2.15692 0.00001 -0.00131 -0.00264 -0.00395 2.15297 d5 6.84431 -0.00009 0.00035 -0.00043 -0.00008 6.84423 d9 2.87979 0.00807 0.00000 0.00000 0.00000 2.87979 Item Value Threshold Converged? Maximum Force 0.000225 0.002500 YES RMS Force 0.000047 0.001667 YES Maximum Displacement 0.004854 0.010000 YES RMS Displacement 0.001038 0.006667 YES Predicted change in Energy=-4.215352D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! r1 1.3661 -DE/DX = 0.0 ! ! r2 1.3408 -DE/DX = 0.0 ! ! r3 1.3441 -DE/DX = 0.0 ! ! r4 1.3634 -DE/DX = 0.0 ! ! r5 1.4016 -DE/DX = 0.0 ! ! r6 1.533 -DE/DX = 0.0 ! ! r7 1.9597 -DE/DX = 0.0 ! ! r8 1.8948 -DE/DX = 0.0 ! ! r9 1.8821 -DE/DX = 0.0 ! ! r10 1.8827 -DE/DX = 0.0 ! ! r11 1.9545 -DE/DX = 0.0001 ! ! r12 1.8822 -DE/DX = 0.0 ! ! r13 1.8932 -DE/DX = 0.0 ! ! r14 1.8871 -DE/DX = 0.0 ! ! r15 1.4956 -DE/DX = 0.0 ! ! r16 1.0616 -DE/DX = 0.0 ! ! r17 1.0687 -DE/DX = 0.0 ! ! r18 1.0695 -DE/DX = 0.0 ! ! r19 1.0629 -DE/DX = 0.0 ! ! r20 1.0983 -DE/DX = 0.0 ! ! r21 1.0894 -DE/DX = 0.0 ! ! r22 1.0862 -DE/DX = 0.0 ! ! r23 1.0879 -DE/DX = 0.0 ! ! r24 1.0887 -DE/DX = 0.0 ! ! r25 1.0892 -DE/DX = 0.0 ! ! r26 1.0814 -DE/DX = 0.0 ! ! r27 1.0882 -DE/DX = 0.0 ! ! r28 1.0841 -DE/DX = 0.0 ! ! r29 1.0886 -DE/DX = 0.0 ! ! r30 1.0894 -DE/DX = 0.0 ! ! r31 1.0832 -DE/DX = 0.0 ! ! r32 1.0865 -DE/DX = 0.0 ! ! r33 1.0887 -DE/DX = 0.0 ! ! r34 1.0889 -DE/DX = 0.0 ! ! r35 1.0854 -DE/DX = 0.0 ! ! r36 1.0889 -DE/DX = 0.0 ! ! r37 1.0854 -DE/DX = 0.0 ! ! r38 1.0861 -DE/DX = 0.0 ! ! r39 1.0776 -DE/DX = 0.0 ! ! r40 1.0793 -DE/DX = 0.0 ! ! r41 1.0791 -DE/DX = 0.0 ! ! a1 121.4951 -DE/DX = 0.0 ! ! a2 119.1931 -DE/DX = 0.0001 ! ! a3 121.5052 -DE/DX = 0.0 ! ! a4 121.4417 -DE/DX = 0.0 ! ! a5 122.2213 -DE/DX = 0.0 ! ! a6 118.0045 -DE/DX = -0.0001 ! ! a7 116.7043 -DE/DX = 0.0 ! ! a8 106.9923 -DE/DX = 0.0 ! ! a9 110.6114 -DE/DX = 0.0 ! ! a10 114.0989 -DE/DX = 0.0 ! ! a11 113.1617 -DE/DX = 0.0001 ! ! a12 109.3835 -DE/DX = 0.0001 ! ! a13 110.8692 -DE/DX = 0.0001 ! ! a14 121.1534 -DE/DX = 0.0001 ! ! a15 117.7462 -DE/DX = 0.0 ! ! a16 121.5365 -DE/DX = 0.0 ! ! a17 116.7518 -DE/DX = 0.0 ! ! a18 117.3912 -DE/DX = 0.0 ! ! a19 104.674 -DE/DX = -0.0001 ! ! a20 105.9813 -DE/DX = 0.0 ! ! a21 114.2967 -DE/DX = 0.0 ! ! a22 113.9809 -DE/DX = 0.0 ! ! a23 108.9177 -DE/DX = 0.0 ! ! a24 110.3702 -DE/DX = 0.0 ! ! a25 115.3299 -DE/DX = 0.0 ! ! a26 109.1972 -DE/DX = 0.0 ! ! a27 114.222 -DE/DX = 0.0 ! ! a28 111.1684 -DE/DX = 0.0 ! ! a29 107.0337 -DE/DX = 0.0 ! ! a30 115.2325 -DE/DX = 0.0 ! ! a31 112.0793 -DE/DX = 0.0 ! ! a32 108.7145 -DE/DX = 0.0 ! ! a33 110.3826 -DE/DX = 0.0 ! ! a34 116.4679 -DE/DX = 0.0 ! ! a35 108.8225 -DE/DX = 0.0 ! ! a36 114.9666 -DE/DX = 0.0 ! ! a37 111.3021 -DE/DX = 0.0 ! ! a38 108.7848 -DE/DX = 0.0 ! ! a39 109.0214 -DE/DX = 0.0 ! ! a40 108.9849 -DE/DX = 0.0 ! ! d1 -0.6048 -DE/DX = -0.0002 ! ! d2 0.5429 -DE/DX = -0.0001 ! ! d3 0.0501 -DE/DX = -0.0002 ! ! d4 179.0568 -DE/DX = -0.0001 ! ! d6 325.7958 -DE/DX = -0.0001 ! ! d7 210.0864 -DE/DX = 0.0001 ! ! d8 86.5244 -DE/DX = -0.0001 ! ! d10 187.0492 -DE/DX = -0.0001 ! ! d11 71.332 -DE/DX = -0.0001 ! ! d12 308.5994 -DE/DX = 0.0 ! ! d13 179.3167 -DE/DX = 0.0001 ! ! d14 178.8989 -DE/DX = 0.0 ! ! d15 180.1428 -DE/DX = 0.0 ! ! d16 180.6305 -DE/DX = 0.0 ! ! d17 180.5264 -DE/DX = 0.0 ! ! d18 278.625 -DE/DX = 0.0001 ! ! d19 190.4681 -DE/DX = 0.0 ! ! d20 73.6689 -DE/DX = 0.0 ! ! d21 306.897 -DE/DX = 0.0 ! ! d22 181.9946 -DE/DX = 0.0 ! ! d23 64.9876 -DE/DX = 0.0 ! ! d24 302.6008 -DE/DX = 0.0 ! ! d25 182.7226 -DE/DX = 0.0 ! ! d26 62.7638 -DE/DX = 0.0 ! ! d27 300.6165 -DE/DX = 0.0 ! ! d28 178.5695 -DE/DX = 0.0 ! ! d29 59.7012 -DE/DX = 0.0 ! ! d30 295.3357 -DE/DX = 0.0 ! ! d31 170.9524 -DE/DX = 0.0 ! ! d32 54.0989 -DE/DX = 0.0 ! ! d33 291.5607 -DE/DX = 0.0 ! ! d34 170.6467 -DE/DX = 0.0 ! ! d35 50.4101 -DE/DX = 0.0 ! ! d36 288.2458 -DE/DX = 0.0 ! ! d37 4.1095 -DE/DX = 0.0 ! ! d38 244.4198 -DE/DX = 0.0 ! ! d39 123.5824 -DE/DX = 0.0 ! ! d5 392.1502 -DE/DX = -0.0001 ! ! d9 165.0 -DE/DX = 0.0081 ! ------------------------------------------------------------------------ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.366140( 1) 3 3 N 2 1.340833( 2) 1 121.495( 42) 4 4 C 3 1.344149( 3) 2 119.193( 43) 1 -0.605( 82) 0 5 5 C 4 1.363360( 4) 3 121.505( 44) 2 0.543( 83) 0 6 6 C 1 1.401557( 5) 2 121.442( 45) 3 0.050( 84) 0 7 7 C 6 1.532955( 6) 1 122.221( 46) 2 179.057( 85) 0 8 8 Si 7 1.959692( 7) 6 118.005( 47) 1 392.150( 86) 0 9 9 C 8 1.894761( 8) 7 116.704( 48) 6 325.796( 87) 0 10 10 C 8 1.882118( 9) 7 106.992( 49) 6 210.086( 88) 0 11 11 C 8 1.882721( 10) 7 110.611( 50) 6 86.524( 89) 0 12 12 Si 7 1.954467( 11) 6 114.099( 51) 1 180.000( 90) 0 13 13 C 12 1.882196( 12) 7 113.162( 52) 6 187.049( 91) 0 14 14 C 12 1.893201( 13) 7 109.383( 53) 6 71.332( 92) 0 15 15 C 12 1.887094( 14) 7 110.869( 54) 6 308.599( 93) 0 16 16 C 3 1.495551( 15) 2 121.153( 55) 1 179.317( 94) 0 17 17 H 1 1.061556( 16) 2 117.746( 56) 3 178.899( 95) 0 18 18 H 2 1.068724( 17) 1 121.537( 57) 6 180.143( 96) 0 19 19 H 4 1.069521( 18) 3 116.752( 58) 2 180.630( 97) 0 20 20 H 5 1.062869( 19) 4 117.391( 59) 3 180.526( 98) 0 21 21 H 7 1.098267( 20) 6 104.674( 60) 1 278.625( 99) 0 22 22 H 9 1.089364( 21) 8 105.981( 61) 7 190.468(100) 0 23 23 H 9 1.086166( 22) 8 114.297( 62) 7 73.669(101) 0 24 24 H 9 1.087868( 23) 8 113.981( 63) 7 306.897(102) 0 25 25 H 10 1.088674( 24) 8 108.918( 64) 7 181.995(103) 0 26 26 H 10 1.089178( 25) 8 110.370( 65) 7 64.988(104) 0 27 27 H 10 1.081449( 26) 8 115.330( 66) 7 302.601(105) 0 28 28 H 11 1.088247( 27) 8 109.197( 67) 7 182.723(106) 0 29 29 H 11 1.084073( 28) 8 114.222( 68) 7 62.764(107) 0 30 30 H 11 1.088617( 29) 8 111.168( 69) 7 300.616(108) 0 31 31 H 13 1.089405( 30) 12 107.034( 70) 7 178.570(109) 0 32 32 H 13 1.083233( 31) 12 115.232( 71) 7 59.701(110) 0 33 33 H 13 1.086484( 32) 12 112.079( 72) 7 295.336(111) 0 34 34 H 14 1.088747( 33) 12 108.714( 73) 7 170.952(112) 0 35 35 H 14 1.088909( 34) 12 110.383( 74) 7 54.099(113) 0 36 36 H 14 1.085390( 35) 12 116.468( 75) 7 291.561(114) 0 37 37 H 15 1.088922( 36) 12 108.822( 76) 7 170.647(115) 0 38 38 H 15 1.085399( 37) 12 114.967( 77) 7 50.410(116) 0 39 39 H 15 1.086073( 38) 12 111.302( 78) 7 288.246(117) 0 40 40 H 16 1.077599( 39) 3 108.785( 79) 2 4.110(118) 0 41 41 H 16 1.079329( 40) 3 109.021( 80) 2 244.420(119) 0 42 42 H 16 1.079110( 41) 3 108.985( 81) 2 123.582(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.366140 3 7 0 1.143307 0.000000 2.066626 4 6 0 2.315329 -0.012386 1.408638 5 6 0 2.367562 -0.013920 0.046281 6 6 0 1.195767 -0.001045 -0.731096 7 6 0 1.216697 -0.022412 -2.263759 8 14 0 -0.242573 0.873794 -3.216512 9 6 0 -1.952706 0.816251 -2.402723 10 6 0 -0.485519 -0.045690 -4.840671 11 6 0 0.144357 2.701006 -3.453619 12 14 0 3.011493 -0.019435 -3.037478 13 6 0 3.009944 0.166638 -4.910453 14 6 0 3.827797 -1.701077 -2.737579 15 6 0 4.053602 1.377020 -2.312877 16 6 0 1.134434 0.015264 3.562073 17 1 0 -0.939324 -0.018054 -0.494213 18 1 0 -0.910880 -0.001475 1.925128 19 1 0 3.202581 -0.022413 2.005765 20 1 0 3.329132 -0.032688 -0.406179 21 1 0 1.069286 -1.077844 -2.529322 22 1 0 -2.652948 1.188488 -3.149594 23 1 0 -2.057251 1.462679 -1.536145 24 1 0 -2.286916 -0.186805 -2.146521 25 1 0 -1.268193 0.449445 -5.412924 26 1 0 -0.826972 -1.062814 -4.653112 27 1 0 0.388375 -0.102922 -5.475152 28 1 0 -0.699764 3.185260 -3.940692 29 1 0 1.019731 2.894837 -4.063015 30 1 0 0.289773 3.199429 -2.496793 31 1 0 4.051163 0.181726 -5.230511 32 1 0 2.550239 1.073564 -5.284020 33 1 0 2.541901 -0.680235 -5.404609 34 1 0 4.754877 -1.745821 -3.306693 35 1 0 3.191452 -2.503084 -3.108488 36 1 0 4.079569 -1.940078 -1.709202 37 1 0 5.085597 1.249341 -2.636044 38 1 0 4.060549 1.428380 -1.228716 39 1 0 3.724944 2.345336 -2.678805 40 1 0 0.114380 -0.048022 3.903694 41 1 0 1.578645 0.936447 3.907108 42 1 0 1.691460 -0.834671 3.925133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366140 0.000000 3 N 2.361799 1.340833 0.000000 4 C 2.710196 2.315752 1.344149 0.000000 5 C 2.368055 2.710640 2.362369 1.363360 0.000000 6 C 1.401557 2.414179 2.798214 2.414955 1.406265 7 C 2.570108 3.828449 4.331065 3.833222 2.580861 8 Si 3.341901 4.671515 5.531340 5.359122 4.271610 9 C 3.201938 4.322460 5.497877 5.781803 5.035029 10 C 4.865173 6.225939 7.096895 6.848337 5.658920 11 C 4.386770 5.526875 6.226270 5.976383 4.956083 12 Si 4.277352 5.334915 5.435290 4.500294 3.150277 13 C 5.761951 6.962985 7.224385 6.359674 5.001447 14 C 5.004002 5.863975 5.760255 4.725501 3.567725 15 C 4.865930 5.644736 5.435628 4.336095 3.216065 16 C 3.738387 2.471699 1.495551 2.456127 3.725889 17 H 1.061556 2.084123 3.300845 3.770098 3.350767 18 H 2.129747 1.068724 2.059055 3.267308 3.778677 19 H 3.778904 3.265906 2.060294 1.069521 2.130002 20 H 3.353978 3.771645 3.300555 2.078887 1.062869 21 H 2.950015 4.180879 4.721225 4.265602 3.074277 22 H 4.286091 5.370520 6.559955 6.848602 6.071648 23 H 2.954903 3.846423 5.036166 5.474214 4.925788 24 H 3.142043 4.195673 5.436170 5.818096 5.148051 25 H 5.577639 6.911297 7.871531 7.719367 6.575434 26 H 4.844059 6.168051 7.082828 6.908131 5.778366 27 H 5.489874 6.853080 7.580167 7.148980 5.866116 28 H 5.115135 6.228805 7.044903 6.923226 5.961475 29 H 5.091957 6.236639 6.779960 6.330048 5.211893 30 H 4.068696 5.024198 5.638232 5.447111 4.594566 31 H 6.618398 7.743433 7.857281 6.865064 5.542321 32 H 5.964656 7.202839 7.560688 6.784257 5.443170 33 H 6.011137 7.264091 7.631391 6.849649 5.494230 34 H 6.049046 6.891452 6.705511 5.584849 4.465555 35 H 5.110137 6.039296 6.102634 5.232170 4.102109 36 H 4.829923 5.464843 5.161629 4.068104 3.118136 37 H 5.862838 6.591026 6.262396 5.062192 4.022239 38 H 4.476390 5.026092 4.627078 3.475232 2.563602 39 H 5.152844 5.978075 5.889360 4.924739 3.851580 40 H 3.905665 2.540585 2.106138 3.327274 4.467396 41 H 4.316775 3.134577 2.110409 2.772244 4.053588 42 H 4.354811 3.179018 2.109786 2.719947 4.021970 6 7 8 9 10 6 C 0.000000 7 C 1.532955 0.000000 8 Si 3.001909 1.959692 0.000000 9 C 3.657212 3.281430 1.894761 0.000000 10 C 4.440419 3.088455 1.882118 2.973074 0.000000 11 C 3.977270 3.159539 1.882721 3.009046 3.140859 12 Si 2.935404 1.954467 3.379179 5.073909 3.934626 13 C 4.559209 3.202572 3.734752 5.598089 3.502601 14 C 3.720708 3.140105 4.840170 6.313738 5.076218 15 C 3.545182 3.163677 4.418926 6.033098 5.386786 16 C 4.293638 5.826534 6.970110 6.763935 8.557691 17 H 2.148259 2.789218 2.948180 2.316338 4.370171 18 H 3.390204 4.698275 5.258249 4.525967 6.779300 19 H 3.393842 4.708775 6.320161 6.834845 7.776651 20 H 2.158198 2.813022 4.634302 5.710053 5.849483 21 H 2.099789 1.098267 2.449917 3.568762 2.970706 22 H 4.698588 4.150318 2.431752 1.089364 3.013418 23 H 3.656873 3.667922 2.542336 1.086166 3.957955 24 H 3.763910 3.509427 2.539506 1.087868 3.243977 25 H 5.309761 4.039130 2.460934 3.108763 1.088674 26 H 4.538837 3.311802 2.481087 3.140448 1.089178 27 H 4.813349 3.317475 2.540379 3.970561 1.081449 28 H 4.903783 4.095618 2.465023 3.089889 3.360789 29 H 4.418010 3.433142 2.528754 3.989044 3.393704 30 H 3.765839 3.360618 2.491980 3.273698 4.077455 31 H 5.332113 4.108222 4.792840 6.666742 4.559077 32 H 4.870164 3.478718 3.480559 5.352064 3.265749 33 H 4.910713 3.471863 3.867307 5.608233 3.144192 34 H 4.727071 4.071433 5.643139 7.236922 5.718853 35 H 3.986847 3.281304 4.817416 6.162666 4.749669 36 H 3.610104 3.490130 5.373152 6.668333 5.851054 37 H 4.508111 4.089540 5.372836 7.055474 6.129830 38 H 3.240039 3.356129 4.772394 6.157291 5.990478 39 H 3.961793 3.474161 4.265648 5.886428 5.302704 40 H 4.759505 6.265240 7.188497 6.692587 8.764919 41 H 4.747464 6.255399 7.353007 7.231795 9.041515 42 H 4.756165 6.259996 7.593578 7.486472 9.066479 11 12 13 14 15 11 C 0.000000 12 Si 3.974222 0.000000 13 C 4.093528 1.882196 0.000000 14 C 5.784356 1.893201 2.979702 0.000000 15 C 4.282105 1.887094 3.049860 3.115452 0.000000 16 C 7.577163 6.861387 8.678949 7.062977 6.700072 17 H 4.162419 4.698633 5.927394 5.530886 5.493913 18 H 6.111288 6.325566 7.882023 6.861818 6.671357 19 H 6.824559 5.046862 6.921483 5.070318 4.618801 20 H 5.186787 2.650435 4.519967 2.909917 2.479442 21 H 3.998690 2.269498 3.314314 2.835696 3.870316 22 H 3.194535 5.792887 6.017736 7.107700 6.761172 23 H 3.171314 5.490248 6.224318 6.788710 6.160615 24 H 3.994877 5.375402 5.985062 6.327091 6.532640 25 H 3.302075 4.917144 4.316818 6.144211 6.228338 26 H 4.067998 4.293335 4.037289 5.073807 5.937128 27 H 3.465278 3.581894 2.695212 4.677395 5.062025 28 H 1.088247 4.985909 4.880004 6.769237 5.339850 29 H 1.084073 3.675843 3.481690 5.546570 3.817214 30 H 1.088617 4.249845 4.735283 6.049012 4.185858 31 H 4.976670 2.435318 1.089405 3.132020 3.152986 32 H 3.433249 2.540542 1.083233 3.976826 3.343633 33 H 4.581197 2.502095 1.086484 3.131884 4.009531 34 H 6.407242 2.468253 3.045380 1.088747 3.351356 35 H 6.040401 2.491172 3.226056 1.088909 4.053579 36 H 6.329971 2.567873 3.978739 1.085390 3.371681 37 H 5.214557 2.464315 3.263973 3.208946 1.088922 38 H 4.680419 2.543286 4.031246 3.482002 1.085399 39 H 3.680684 2.495957 3.199719 4.048146 1.086073 40 H 7.854178 7.521566 9.280063 7.786435 7.496264 41 H 7.703969 7.155001 8.966081 7.494470 6.708780 42 H 8.327095 7.133376 8.989361 7.050272 7.027380 16 17 18 19 20 16 C 0.000000 17 H 4.555770 0.000000 18 H 2.619767 2.419564 0.000000 19 H 2.588580 4.837900 4.114304 0.000000 20 H 4.534978 4.269389 4.838767 2.415283 0.000000 21 H 6.189041 3.049482 4.992169 5.121708 3.272154 22 H 7.795331 3.382794 5.495781 7.895012 6.693495 23 H 6.186574 2.127899 3.929163 6.512792 5.703163 24 H 6.658417 2.138833 4.301877 6.884989 5.881542 25 H 9.301167 4.951810 7.360571 8.674526 6.814349 26 H 8.514613 4.289591 6.663837 7.852412 6.030821 27 H 9.068738 5.155554 7.514152 7.993144 5.860671 28 H 8.348931 4.711351 6.678899 7.802423 6.251398 29 H 8.151507 5.005914 6.926307 7.078508 5.222661 30 H 6.896536 3.984118 5.589341 6.256016 4.904584 31 H 9.265233 6.883124 8.709684 7.288721 4.882774 32 H 9.020968 6.025855 8.068882 7.400519 5.061996 33 H 9.103080 6.055526 8.130648 7.468793 5.101309 34 H 7.961719 6.581728 7.906673 5.796720 3.657944 35 H 7.420902 5.483897 6.958769 5.684139 3.663917 36 H 6.346930 5.509960 6.470789 4.271712 2.428819 37 H 7.453274 6.518696 7.637182 5.168123 3.114653 38 H 5.788843 5.256462 6.058574 3.647297 1.829278 39 H 7.147624 5.666872 6.942231 5.274874 3.313079 40 H 1.077599 4.522475 2.228913 3.624883 5.376790 41 H 1.079329 5.159735 3.317481 2.678000 4.754773 42 H 1.079110 5.207543 3.386209 2.574339 4.699512 21 22 23 24 25 21 H 0.000000 22 H 4.401821 0.000000 23 H 4.149204 1.741623 0.000000 24 H 3.493505 1.741139 1.773726 0.000000 25 H 4.013923 2.754341 4.083952 3.480229 0.000000 26 H 2.847192 3.265443 4.196092 3.030153 1.748977 27 H 3.176795 4.040496 4.893666 4.271299 1.747341 28 H 4.826547 2.903078 3.254520 4.136293 3.158364 29 H 4.258740 4.151450 4.231308 4.909520 3.610650 30 H 4.347846 3.623484 3.073705 4.269496 4.300406 31 H 4.215985 7.091466 7.252717 7.058191 5.329212 32 H 3.796069 5.625134 5.952053 5.901736 3.871248 33 H 3.254837 5.963528 6.380383 5.846031 3.974048 34 H 3.825452 7.969361 7.735270 7.305024 6.747798 35 H 2.621132 6.912771 6.763758 6.025201 5.823769 36 H 3.236950 7.562370 7.019207 6.617956 6.930075 37 H 4.643052 7.755805 7.230184 7.527024 6.980082 38 H 4.113440 6.987013 6.125615 6.613735 6.845538 39 H 4.335092 6.499034 5.959742 6.545038 6.000102 40 H 6.584533 7.676974 6.048972 6.510806 9.431774 41 H 6.763464 8.232068 6.567014 7.269848 9.757287 42 H 6.488931 8.545105 7.011149 7.287811 9.879666 26 27 28 29 30 26 H 0.000000 27 H 1.753343 0.000000 28 H 4.309276 3.788239 0.000000 29 H 4.406987 3.373322 1.748133 0.000000 30 H 4.905461 4.448130 1.750494 1.754613 0.000000 31 H 5.067393 3.681968 5.766815 4.232446 5.543266 32 H 4.045703 2.468664 4.101988 2.674013 4.171048 33 H 3.472811 2.230681 5.252950 4.110719 5.345957 34 H 5.782420 5.144674 7.380421 6.004918 6.711824 35 H 4.539600 4.383961 6.942001 5.896189 6.427485 36 H 5.788812 5.584123 7.354635 6.187039 6.434079 37 H 6.661313 5.652702 6.238612 4.612501 5.179011 38 H 6.466869 5.819103 5.753435 4.407984 4.354696 39 H 6.019411 4.994618 4.677164 3.088068 3.544432 40 H 8.668038 9.383008 8.523576 8.540992 7.179341 41 H 9.113803 9.514401 8.475628 8.226210 6.913191 42 H 8.943201 9.518342 9.151448 8.841435 7.712316 31 32 33 34 35 31 H 0.000000 32 H 1.746715 0.000000 33 H 1.746757 1.757959 0.000000 34 H 2.812779 4.088910 3.230169 0.000000 35 H 3.528496 4.235150 3.002809 1.748436 0.000000 36 H 4.111262 4.919371 4.196148 1.745209 1.750351 37 H 2.990169 3.670247 4.225944 3.087092 4.229855 38 H 4.191490 4.341937 4.918396 3.856893 4.443565 39 H 3.361373 3.128016 4.240716 4.265275 4.896571 40 H 9.949108 9.571074 9.640387 8.741076 8.041543 41 H 9.496264 9.243356 9.499978 8.325979 7.978102 42 H 9.509315 9.443906 9.369695 7.906581 7.382778 36 37 38 39 40 36 H 0.000000 37 H 3.470377 0.000000 38 H 3.402607 1.750243 0.000000 39 H 4.408022 1.747687 1.748198 0.000000 40 H 7.127917 8.316509 6.640305 7.879951 0.000000 41 H 6.787632 7.430306 5.725254 7.068650 1.764445 42 H 6.218579 7.675436 6.107057 7.606543 1.762514 41 42 41 H 0.000000 42 H 1.774799 0.000000 Interatomic angles: C1-C2-N3=121.4951 C2-N3-C4=119.1931 N3-C4-C5=121.5052 C2-C1-C6=121.4417 C1-C6-C7=122.2213 C6-C7-Si8=118.0045 C7-Si8-C9=116.7043 C7-Si8-C10=106.9923 C9-Si8-C10=103.8445 C7-Si8-C11=110.6114 C9-Si8-C11=105.608 C10-Si8-C11=113.078 C6-C7-Si12=114.0989 Si8-C7-Si12=119.3832 C7-Si12-C13=113.1617 C7-Si12-C14=109.3835 C13-Si12-C14=104.2291 C7-Si12-C15=110.8692 C13-Si12-C15=108.0227 C14-Si12-C15=111.0005 C2-N3-C16=121.1534 C4-N3-C16=119.6535 C2-C1-H17=117.7462 C6-C1-H17=120.802 C1-C2-H18=121.5365 N3-C2-H18=116.9683 N3-C4-H19=116.7518 C5-C4-H19=121.7429 C4-C5-H20=117.3912 C6-C7-H21=104.674 Si8-C7-H21=102.8252 Si12-C7-H21= 91.6617 Si8-C9-H22=105.9813 Si8-C9-H23=114.2967 H22-C9-H23=106.3654 Si8-C9-H24=113.9809 H22-C9-H24=106.2035 H23-C9-H24=109.3466 Si8-C10-H25=108.9177 Si8-C10-H26=110.3702 H25-C10-H26=106.8493 Si8-C10-H27=115.3299 H25-C10-H27=107.2549 H26-C10-H27=107.7545 Si8-C11-H28=109.1972 Si8-C11-H29=114.222 H28-C11-H29=107.1684 Si8-C11-H30=111.1684 H28-C11-H30=107.0537 H29-C11-H30=107.7194 Si12-C13-H31=107.0337 Si12-C13-H32=115.2325 H31-C13-H32=107.0196 Si12-C13-H33=112.0793 H31-C13-H33=106.7925 H32-C13-H33=108.2357 Si12-C14-H34=108.7145 Si12-C14-H35=110.3826 H34-C14-H35=106.8155 Si12-C14-H36=116.4679 H34-C14-H36=106.7799 H35-C14-H36=107.224 Si12-C15-H37=108.8225 Si12-C15-H38=114.9666 H37-C15-H38=107.2128 Si12-C15-H39=111.3021 H37-C15-H39=106.9381 H38-C15-H39=107.235 N3-C16-H40=108.7848 N3-C16-H41=109.0214 H40-C16-H41=109.7772 N3-C16-H42=108.9849 H40-C16-H42=109.6156 H41-C16-H42=110.6234 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.697246 1.196316 -0.440191 2 6 0 -3.058028 1.182493 -0.320109 3 7 0 -3.721572 0.062437 0.000850 4 6 0 -3.032143 -1.074659 0.196904 5 6 0 -1.673694 -1.112072 0.087516 6 6 0 -0.933341 0.039437 -0.234177 7 6 0 0.592158 0.029685 -0.384872 8 14 0 1.572157 1.664758 0.069585 9 6 0 0.705621 3.308123 -0.302685 10 6 0 3.106114 1.707483 -1.020147 11 6 0 1.972059 1.708221 1.908832 12 14 0 1.416771 -1.708976 -0.042798 13 6 0 3.297848 -1.645978 -0.027299 14 6 0 1.002432 -2.891101 -1.462345 15 6 0 0.842463 -2.411514 1.611813 16 6 0 -5.210148 0.059433 0.145089 17 1 0 -1.234569 2.111587 -0.714252 18 1 0 -3.642189 2.063209 -0.479062 19 1 0 -3.601226 -1.946701 0.440959 20 1 0 -1.195812 -2.047839 0.247699 21 1 0 0.764385 -0.065415 -1.465374 22 1 0 1.459615 4.082439 -0.166149 23 1 0 -0.106857 3.548908 0.376770 24 1 0 0.356903 3.401559 -1.328902 25 1 0 3.693944 2.588374 -0.767760 26 1 0 2.824382 1.805449 -2.067687 27 1 0 3.759478 0.850114 -0.933164 28 1 0 2.472299 2.645579 2.144211 29 1 0 2.621387 0.906554 2.241874 30 1 0 1.064839 1.670929 2.509371 31 1 0 3.649048 -2.652881 0.195430 32 1 0 3.731721 -0.987356 0.715241 33 1 0 3.705548 -1.378962 -0.998345 34 1 0 1.593315 -3.798051 -1.345437 35 1 0 1.286071 -2.451239 -2.417224 36 1 0 -0.034284 -3.201236 -1.546650 37 1 0 1.184596 -3.442044 1.693699 38 1 0 -0.232961 -2.417504 1.758501 39 1 0 1.277758 -1.866503 2.444301 40 1 0 -5.586208 1.034495 -0.117692 41 1 0 -5.463837 -0.165886 1.169699 42 1 0 -5.625899 -0.680792 -0.521016 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5361108 0.3030441 0.2232788 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1410.7976868009 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.64810058 A.U. after 16 cycles Convg = 0.6319D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000223857 -0.002694543 0.000188492 2 6 -0.000076373 0.000249009 -0.000385092 3 7 0.000141750 0.000353833 0.000244334 4 6 -0.000296937 -0.000186881 0.000007027 5 6 -0.000434594 -0.003210071 0.001511937 6 6 0.001449810 0.003258436 -0.001604494 7 6 0.004636268 -0.013139856 0.000136391 8 14 0.006682721 0.002974433 -0.002766369 9 6 0.000555942 -0.000806605 0.000845492 10 6 -0.000287275 0.000041250 0.000148419 11 6 -0.000500957 -0.000864892 0.000706342 12 14 0.001229057 0.012352287 -0.003290853 13 6 -0.000107730 -0.001160015 0.000630800 14 6 -0.002747916 0.000544123 0.002386976 15 6 0.003982075 0.000517430 -0.001278689 16 6 0.000023594 -0.000008073 -0.000045798 17 1 -0.000036482 -0.000120550 0.000048903 18 1 0.000000006 -0.000111593 -0.000036796 19 1 0.000007512 -0.000077779 0.000021385 20 1 -0.002604739 -0.002868279 0.002763744 21 1 -0.013819992 -0.003713496 0.005034716 22 1 0.000356204 0.000037004 -0.000162185 23 1 -0.000029148 -0.000015154 -0.000059621 24 1 -0.000140410 0.000035133 0.000053750 25 1 0.000061130 -0.000057393 0.000045050 26 1 -0.000032251 -0.000139081 -0.000203552 27 1 0.000255585 0.000742784 -0.000039753 28 1 0.000135500 0.000420618 -0.000129597 29 1 0.002029602 -0.000935877 -0.000663556 30 1 0.000270011 0.000021400 0.000051694 31 1 -0.000092649 0.000111125 -0.000180516 32 1 -0.001268681 0.001471498 0.000680055 33 1 0.000415073 0.000186777 -0.000188955 34 1 -0.000417403 0.000743884 -0.000187045 35 1 0.000354593 -0.000447032 -0.000237287 36 1 -0.000901092 0.000985196 0.001609285 37 1 0.000384443 0.000899290 -0.000128076 38 1 0.002373915 0.003913253 -0.004709837 39 1 -0.001311341 0.000702445 -0.000842069 40 1 -0.000008022 0.000011421 0.000018668 41 1 -0.000019317 -0.000012081 -0.000006914 42 1 0.000012372 -0.000003381 0.000013594 ------------------------------------------------------------------- Cartesian Forces: Max 0.013819992 RMS 0.002533969 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.004106( 1) 3 N 2 -0.000345( 2) 1 0.014761( 42) 4 C 3 -0.004951( 3) 2 0.000776( 43) 1 -0.032802( 82) 0 5 C 4 -0.004382( 4) 3 -0.004427( 44) 2 -0.013027( 83) 0 6 C 1 0.005258( 5) 2 0.023109( 45) 3 -0.032906( 84) 0 7 C 6 0.002691( 6) 1 -0.018031( 46) 2 -0.014501( 85) 0 8 Si 7 -0.005246( 7) 6 0.018503( 47) 1 0.028200( 86) 0 9 C 8 -0.000357( 8) 7 -0.003265( 48) 6 -0.000431( 87) 0 10 C 8 -0.000244( 9) 7 0.001420( 49) 6 -0.003072( 88) 0 11 C 8 -0.000917( 10) 7 -0.009221( 50) 6 0.005785( 89) 0 12 Si 7 0.004040( 11) 6 0.037499( 51) 1 -0.067914( 90) 0 13 C 12 -0.000876( 12) 7 -0.005457( 52) 6 0.004026( 91) 0 14 C 12 -0.002657( 13) 7 -0.014280( 53) 6 -0.010421( 92) 0 15 C 12 0.004790( 14) 7 0.026492( 54) 6 -0.033095( 93) 0 16 C 3 -0.000021( 15) 2 0.000042( 55) 1 0.000009( 94) 0 17 H 1 0.000012( 16) 2 -0.000123( 56) 3 -0.000213( 95) 0 18 H 2 -0.000019( 17) 1 -0.000064( 57) 6 0.000192( 96) 0 19 H 4 0.000019( 18) 3 -0.000027( 58) 2 0.000140( 97) 0 20 H 5 -0.003482( 19) 4 -0.002842( 59) 3 0.005206( 98) 0 21 H 7 0.004206( 20) 6 -0.013379( 60) 1 0.026245( 99) 0 22 H 9 -0.000105( 21) 8 -0.000778( 61) 7 -0.000051( 100) 0 23 H 9 -0.000054( 22) 8 0.000052( 62) 7 0.000062( 101) 0 24 H 9 0.000023( 23) 8 0.000313( 63) 7 -0.000015( 102) 0 25 H 10 -0.000094( 24) 8 0.000025( 64) 7 -0.000022( 103) 0 26 H 10 0.000105( 25) 8 0.000464( 65) 7 -0.000011( 104) 0 27 H 10 0.000191( 26) 8 -0.001002( 66) 7 -0.001080( 105) 0 28 H 11 0.000140( 27) 8 0.000885( 67) 7 -0.000166( 106) 0 29 H 11 0.001845( 28) 8 -0.002616( 68) 7 -0.001186( 107) 0 30 H 11 0.000091( 29) 8 0.000081( 69) 7 0.000493( 108) 0 31 H 13 -0.000034( 30) 12 0.000432( 70) 7 -0.000180( 109) 0 32 H 13 0.001536( 31) 12 -0.002681( 71) 7 -0.000746( 110) 0 33 H 13 -0.000238( 32) 12 0.000655( 72) 7 -0.000552( 111) 0 34 H 14 -0.000288( 33) 12 -0.001690( 73) 7 -0.000137( 112) 0 35 H 14 0.000203( 34) 12 0.000970( 74) 7 0.000664( 113) 0 36 H 14 0.001099( 35) 12 -0.003433( 75) 7 0.001106( 114) 0 37 H 15 0.000297( 36) 12 0.001593( 76) 7 0.001040( 115) 0 38 H 15 -0.004504( 37) 12 0.009728( 77) 7 -0.001104( 116) 0 39 H 15 0.001307( 38) 12 -0.002208( 78) 7 0.000455( 117) 0 40 H 16 0.000013( 39) 3 0.000032( 79) 2 -0.000023( 118) 0 41 H 16 -0.000020( 40) 3 -0.000001( 80) 2 0.000023( 119) 0 42 H 16 0.000014( 41) 3 0.000020( 81) 2 0.000016( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.067913784 RMS 0.010941086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 130 on scan point 8 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00017 0.00035 0.00158 0.00254 0.00438 Eigenvalues --- 0.00729 0.00927 0.02209 0.03582 0.03992 Eigenvalues --- 0.04220 0.07038 0.07563 0.07663 0.07769 Eigenvalues --- 0.07855 0.07995 0.08084 0.08110 0.08274 Eigenvalues --- 0.08462 0.08675 0.08735 0.09215 0.09538 Eigenvalues --- 0.09717 0.10643 0.12984 0.13288 0.15752 Eigenvalues --- 0.16809 0.17565 0.17816 0.18320 0.18498 Eigenvalues --- 0.18679 0.19305 0.19601 0.19872 0.20120 Eigenvalues --- 0.20487 0.20591 0.21249 0.21778 0.22214 Eigenvalues --- 0.23056 0.24296 0.26092 0.26863 0.28278 Eigenvalues --- 0.29930 0.30114 0.30201 0.30622 0.31108 Eigenvalues --- 0.31433 0.31476 0.31731 0.32291 0.32450 Eigenvalues --- 0.32593 0.32838 0.33144 0.33582 0.33738 Eigenvalues --- 0.33813 0.34110 0.34235 0.34451 0.35101 Eigenvalues --- 0.35134 0.35688 0.36252 0.36404 0.37611 Eigenvalues --- 0.37690 0.38329 0.38333 0.38355 0.38404 Eigenvalues --- 0.38439 0.38498 0.38519 0.38540 0.38576 Eigenvalues --- 0.38617 0.38755 0.38964 0.39179 0.39289 Eigenvalues --- 0.39436 0.39516 0.39793 0.40002 0.40471 Eigenvalues --- 0.40724 0.41039 0.41192 0.41253 0.41318 Eigenvalues --- 0.41616 0.43885 0.44686 0.45840 0.47267 Eigenvalues --- 0.48459 0.49104 0.49813 0.51847 0.56232 Eigenvalues --- 0.57958 0.60177 0.61843 0.75966 0.83892 Eigenvalues --- 0.95422 2.11754 3.46849 24.160081000.00000 RFO step: Lambda=-2.05733907D-02. Linear search not attempted -- first point. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.132 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.58163 0.00411 0.00000 -0.00035 -0.00035 2.58128 r2 2.53381 -0.00034 0.00000 0.00037 0.00037 2.53418 r3 2.54007 -0.00495 0.00000 -0.00059 -0.00059 2.53948 r4 2.57638 -0.00438 0.00000 0.00058 0.00058 2.57695 r5 2.64856 0.00526 0.00000 0.00073 0.00073 2.64929 r6 2.89686 0.00269 0.00000 0.00126 0.00126 2.89813 r7 3.70328 -0.00525 0.00000 0.00063 0.00063 3.70391 r8 3.58058 -0.00036 0.00000 0.00022 0.00022 3.58080 r9 3.55669 -0.00024 0.00000 0.00003 0.00003 3.55672 r10 3.55783 -0.00092 0.00000 -0.00039 -0.00039 3.55744 r11 3.69341 0.00404 0.00000 -0.00097 -0.00097 3.69244 r12 3.55684 -0.00088 0.00000 0.00000 0.00000 3.55683 r13 3.57763 -0.00266 0.00000 -0.00051 -0.00051 3.57712 r14 3.56609 0.00479 0.00000 0.00127 0.00127 3.56736 r15 2.82618 -0.00002 0.00000 0.00006 0.00006 2.82624 r16 2.00605 0.00001 0.00000 0.00021 0.00021 2.00626 r17 2.01960 -0.00002 0.00000 -0.00001 -0.00001 2.01958 r18 2.02110 0.00002 0.00000 0.00001 0.00001 2.02112 r19 2.00853 -0.00348 0.00000 -0.00061 -0.00061 2.00792 r20 2.07542 0.00421 0.00000 0.00066 0.00066 2.07609 r21 2.05860 -0.00011 0.00000 -0.00006 -0.00006 2.05854 r22 2.05256 -0.00005 0.00000 -0.00023 -0.00023 2.05233 r23 2.05577 0.00002 0.00000 0.00016 0.00016 2.05593 r24 2.05730 -0.00009 0.00000 0.00007 0.00007 2.05736 r25 2.05825 0.00010 0.00000 -0.00004 -0.00004 2.05821 r26 2.04364 0.00019 0.00000 -0.00037 -0.00037 2.04327 r27 2.05649 0.00014 0.00000 -0.00005 -0.00005 2.05644 r28 2.04860 0.00184 0.00000 0.00035 0.00035 2.04895 r29 2.05719 0.00009 0.00000 -0.00006 -0.00006 2.05713 r30 2.05868 -0.00003 0.00000 -0.00001 -0.00001 2.05867 r31 2.04701 0.00154 0.00000 0.00009 0.00009 2.04710 r32 2.05316 -0.00024 0.00000 -0.00004 -0.00004 2.05312 r33 2.05743 -0.00029 0.00000 -0.00004 -0.00004 2.05739 r34 2.05774 0.00020 0.00000 -0.00003 -0.00003 2.05771 r35 2.05109 0.00110 0.00000 0.00007 0.00007 2.05116 r36 2.05777 0.00030 0.00000 0.00001 0.00001 2.05777 r37 2.05111 -0.00450 0.00000 -0.00063 -0.00063 2.05048 r38 2.05238 0.00131 0.00000 0.00022 0.00022 2.05260 r39 2.03637 0.00001 0.00000 -0.00001 -0.00001 2.03636 r40 2.03964 -0.00002 0.00000 -0.00001 -0.00001 2.03963 r41 2.03922 0.00001 0.00000 0.00000 0.00000 2.03922 a1 2.12049 0.01476 0.00000 -0.00038 -0.00038 2.12011 a2 2.08031 0.00078 0.00000 -0.00011 -0.00011 2.08021 a3 2.12067 -0.00443 0.00000 0.00035 0.00035 2.12102 a4 2.11956 0.02311 0.00000 0.00046 0.00046 2.12002 a5 2.13316 -0.01803 0.00000 -0.00413 -0.00413 2.12903 a6 2.05957 0.01850 0.00000 -0.00231 -0.00231 2.05725 a7 2.03687 -0.00327 0.00000 -0.00107 -0.00107 2.03581 a8 1.86737 0.00142 0.00000 0.00314 0.00314 1.87051 a9 1.93053 -0.00922 0.00000 -0.00156 -0.00156 1.92897 a10 1.99140 0.03750 0.00000 0.00443 0.00443 1.99584 a11 1.97504 -0.00546 0.00000 -0.00128 -0.00128 1.97376 a12 1.90910 -0.01428 0.00000 -0.00256 -0.00256 1.90654 a13 1.93503 0.02649 0.00000 0.00540 0.00540 1.94043 a14 2.11453 0.00004 0.00000 -0.00010 -0.00010 2.11442 a15 2.05506 -0.00012 0.00000 0.00011 0.00011 2.05517 a16 2.12121 -0.00006 0.00000 0.00036 0.00036 2.12157 a17 2.03770 -0.00003 0.00000 0.00006 0.00006 2.03777 a18 2.04886 -0.00284 0.00000 -0.00081 -0.00081 2.04805 a19 1.82691 -0.01338 0.00000 -0.00178 -0.00178 1.82512 a20 1.84972 -0.00078 0.00000 0.00012 0.00012 1.84985 a21 1.99485 0.00005 0.00000 0.00064 0.00064 1.99549 a22 1.98934 0.00031 0.00000 -0.00104 -0.00104 1.98830 a23 1.90097 0.00003 0.00000 -0.00182 -0.00182 1.89915 a24 1.92632 0.00046 0.00000 0.00081 0.00081 1.92714 a25 2.01289 -0.00100 0.00000 0.00118 0.00118 2.01407 a26 1.90585 0.00088 0.00000 0.00093 0.00093 1.90678 a27 1.99355 -0.00262 0.00000 -0.00194 -0.00194 1.99161 a28 1.94026 0.00008 0.00000 0.00063 0.00063 1.94088 a29 1.86809 0.00043 0.00000 -0.00034 -0.00034 1.86775 a30 2.01119 -0.00268 0.00000 -0.00188 -0.00188 2.00931 a31 1.95615 0.00066 0.00000 0.00196 0.00196 1.95811 a32 1.89743 -0.00169 0.00000 -0.00019 -0.00019 1.89723 a33 1.92654 0.00097 0.00000 0.00029 0.00029 1.92683 a34 2.03275 -0.00343 0.00000 -0.00098 -0.00098 2.03177 a35 1.89931 0.00159 0.00000 -0.00009 -0.00009 1.89922 a36 2.00655 0.00973 0.00000 0.00453 0.00453 2.01108 a37 1.94259 -0.00221 0.00000 -0.00231 -0.00231 1.94027 a38 1.89865 0.00003 0.00000 -0.00004 -0.00004 1.89862 a39 1.90278 0.00000 0.00000 -0.00001 -0.00001 1.90277 a40 1.90215 0.00002 0.00000 -0.00002 -0.00002 1.90213 d1 -0.01056 -0.03280 0.00000 -0.00005 -0.00005 -0.01061 d2 0.00948 -0.01303 0.00000 -0.00039 -0.00039 0.00909 d3 0.00087 -0.03291 0.00000 -0.00007 -0.00007 0.00081 d4 3.12513 -0.01450 0.00000 0.00000 0.00000 3.12513 d6 5.68621 -0.00043 0.00000 0.00314 0.00314 5.68935 d7 3.66670 -0.00307 0.00000 0.00440 0.00440 3.67110 d8 1.51014 0.00578 0.00000 0.00525 0.00525 1.51538 d10 3.26462 0.00403 0.00000 -0.01429 -0.01429 3.25033 d11 1.24498 -0.01042 0.00000 -0.01679 -0.01679 1.22819 d12 5.38608 -0.03310 0.00000 -0.02174 -0.02174 5.36434 d13 3.12967 0.00001 0.00000 -0.00032 -0.00032 3.12935 d14 3.12238 -0.00021 0.00000 0.00109 0.00109 3.12346 d15 3.14409 0.00019 0.00000 0.00009 0.00009 3.14417 d16 3.15260 0.00014 0.00000 -0.00056 -0.00056 3.15204 d17 3.15078 0.00521 0.00000 0.00061 0.00061 3.15139 d18 4.86292 0.02625 0.00000 0.02656 0.02656 4.88949 d19 3.32429 -0.00005 0.00000 -0.00415 -0.00415 3.32014 d20 1.28577 0.00006 0.00000 -0.00542 -0.00542 1.28034 d21 5.35636 -0.00002 0.00000 -0.00556 -0.00556 5.35080 d22 3.17640 -0.00002 0.00000 -0.00217 -0.00217 3.17423 d23 1.13425 -0.00001 0.00000 -0.00136 -0.00136 1.13289 d24 5.28138 -0.00108 0.00000 -0.00332 -0.00332 5.27806 d25 3.18911 -0.00017 0.00000 0.00089 0.00089 3.19000 d26 1.09544 -0.00119 0.00000 0.00156 0.00156 1.09700 d27 5.24675 0.00049 0.00000 0.00246 0.00246 5.24921 d28 3.11663 -0.00018 0.00000 0.00070 0.00070 3.11732 d29 1.04198 -0.00075 0.00000 0.00240 0.00240 1.04438 d30 5.15458 -0.00055 0.00000 0.00176 0.00176 5.15634 d31 2.98368 -0.00014 0.00000 -0.00152 -0.00152 2.98216 d32 0.94420 0.00066 0.00000 -0.00172 -0.00172 0.94248 d33 5.08869 0.00111 0.00000 -0.00140 -0.00140 5.08729 d34 2.97835 0.00104 0.00000 0.00112 0.00112 2.97947 d35 0.87982 -0.00110 0.00000 -0.00167 -0.00167 0.87815 d36 5.03084 0.00046 0.00000 -0.00068 -0.00068 5.03016 d37 0.07172 -0.00002 0.00000 0.00100 0.00100 0.07272 d38 4.26593 0.00002 0.00000 0.00100 0.00100 4.26693 d39 2.15692 0.00002 0.00000 0.00097 0.00097 2.15789 d5 6.84431 0.02820 0.00000 0.02276 0.02276 6.86707 d9 3.14159 -0.06791 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.037499 0.002500 NO RMS Force 0.009053 0.001667 NO Maximum Displacement 0.026561 0.010000 NO RMS Displacement 0.004583 0.006667 YES Predicted change in Energy=-2.565147D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.365956( 1) 3 3 N 2 1.341031( 2) 1 121.473( 42) 4 4 C 3 1.343836( 3) 2 119.187( 43) 1 -0.608( 82) 0 5 5 C 4 1.363665( 4) 3 121.525( 44) 2 0.521( 83) 0 6 6 C 1 1.401945( 5) 2 121.468( 45) 3 0.046( 84) 0 7 7 C 6 1.533624( 6) 1 121.984( 46) 2 179.057( 85) 0 8 8 Si 7 1.960024( 7) 6 117.872( 47) 1 393.454( 86) 0 9 9 C 8 1.894879( 8) 7 116.643( 48) 6 325.976( 87) 0 10 10 C 8 1.882135( 9) 7 107.172( 49) 6 210.338( 88) 0 11 11 C 8 1.882515( 10) 7 110.522( 50) 6 86.825( 89) 0 12 12 Si 7 1.953953( 11) 6 114.353( 51) 1 180.000( 90) 0 13 13 C 12 1.882196( 12) 7 113.088( 52) 6 186.230( 91) 0 14 14 C 12 1.892932( 13) 7 109.237( 53) 6 70.370( 92) 0 15 15 C 12 1.887764( 14) 7 111.179( 54) 6 307.354( 93) 0 16 16 C 3 1.495582( 15) 2 121.148( 55) 1 179.298( 94) 0 17 17 H 1 1.061670( 16) 2 117.752( 56) 3 178.961( 95) 0 18 18 H 2 1.068717( 17) 1 121.557( 57) 6 180.148( 96) 0 19 19 H 4 1.069528( 18) 3 116.755( 58) 2 180.598( 97) 0 20 20 H 5 1.062548( 19) 4 117.345( 59) 3 180.561( 98) 0 21 21 H 7 1.098619( 20) 6 104.572( 60) 1 280.147( 99) 0 22 22 H 9 1.089334( 21) 8 105.988( 61) 7 190.230(100) 0 23 23 H 9 1.086046( 22) 8 114.333( 62) 7 73.358(101) 0 24 24 H 9 1.087950( 23) 8 113.921( 63) 7 306.578(102) 0 25 25 H 10 1.088710( 24) 8 108.813( 64) 7 181.870(103) 0 26 26 H 10 1.089156( 25) 8 110.417( 65) 7 64.910(104) 0 27 27 H 10 1.081251( 26) 8 115.398( 66) 7 302.411(105) 0 28 28 H 11 1.088223( 27) 8 109.250( 67) 7 182.773(106) 0 29 29 H 11 1.084260( 28) 8 114.111( 68) 7 62.853(107) 0 30 30 H 11 1.088584( 29) 8 111.204( 69) 7 300.757(108) 0 31 31 H 13 1.089401( 30) 12 107.014( 70) 7 178.609(109) 0 32 32 H 13 1.083281( 31) 12 115.125( 71) 7 59.839(110) 0 33 33 H 13 1.086463( 32) 12 112.191( 72) 7 295.437(111) 0 34 34 H 14 1.088724( 33) 12 108.703( 73) 7 170.865(112) 0 35 35 H 14 1.088892( 34) 12 110.399( 74) 7 54.000(113) 0 36 36 H 14 1.085428( 35) 12 116.412( 75) 7 291.480(114) 0 37 37 H 15 1.088926( 36) 12 108.817( 76) 7 170.711(115) 0 38 38 H 15 1.085066( 37) 12 115.226( 77) 7 50.314(116) 0 39 39 H 15 1.086189( 38) 12 111.169( 78) 7 288.207(117) 0 40 40 H 16 1.077596( 39) 3 108.783( 79) 2 4.167(118) 0 41 41 H 16 1.079325( 40) 3 109.021( 80) 2 244.477(119) 0 42 42 H 16 1.079111( 41) 3 108.984( 81) 2 123.638(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.365956 3 7 0 1.143746 0.000000 2.066105 4 6 0 2.315171 -0.012445 1.407697 5 6 0 2.367221 -0.014496 0.045027 6 6 0 1.195759 -0.000965 -0.731854 7 6 0 1.209647 -0.022392 -2.265266 8 14 0 -0.234989 0.908399 -3.207789 9 6 0 -1.939046 0.891924 -2.379246 10 6 0 -0.518500 -0.003688 -4.829563 11 6 0 0.198447 2.724057 -3.451466 12 14 0 2.996911 -0.019563 -3.054957 13 6 0 2.975078 0.141860 -4.930091 14 6 0 3.823099 -1.692212 -2.734252 15 6 0 4.041402 1.397559 -2.373446 16 6 0 1.135298 0.015673 3.561582 17 1 0 -0.939390 -0.017035 -0.494367 18 1 0 -0.910673 -0.001616 1.925266 19 1 0 3.202764 -0.021938 2.004337 20 1 0 3.328795 -0.033856 -0.406647 21 1 0 1.032994 -1.074250 -2.528612 22 1 0 -2.636051 1.284300 -3.118755 23 1 0 -2.019825 1.536805 -1.509131 24 1 0 -2.296251 -0.103717 -2.124808 25 1 0 -1.295415 0.512177 -5.391324 26 1 0 -0.883363 -1.012169 -4.639557 27 1 0 0.345433 -0.081419 -5.475073 28 1 0 -0.636337 3.230899 -3.931546 29 1 0 1.073031 2.891486 -4.070085 30 1 0 0.367641 3.219963 -2.497282 31 1 0 4.012959 0.157936 -5.260758 32 1 0 2.507938 1.042905 -5.308769 33 1 0 2.505739 -0.712389 -5.410069 34 1 0 4.744895 -1.742652 -3.311373 35 1 0 3.186862 -2.503267 -3.085076 36 1 0 4.085107 -1.911679 -1.704039 37 1 0 5.069732 1.268132 -2.707434 38 1 0 4.062975 1.477386 -1.291535 39 1 0 3.702229 2.355058 -2.758105 40 1 0 0.115388 -0.048368 3.903482 41 1 0 1.578841 0.937324 3.906216 42 1 0 1.693119 -0.833716 3.924698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365956 0.000000 3 N 2.361556 1.341031 0.000000 4 C 2.709573 2.315581 1.343836 0.000000 5 C 2.367694 2.710867 2.362596 1.363665 0.000000 6 C 1.401945 2.414673 2.798443 2.414725 1.405721 7 C 2.568107 3.827469 4.331930 3.835745 2.584085 8 Si 3.342203 4.668999 5.526306 5.352941 4.266620 9 C 3.196285 4.310680 5.482726 5.766904 5.024205 10 C 4.857318 6.217179 7.093188 6.850780 5.664727 11 C 4.401418 5.537817 6.225566 5.964933 4.942542 12 Si 4.279559 5.341005 5.446089 4.514433 3.163295 13 C 5.759949 6.965014 7.233303 6.373919 5.014553 14 C 4.995578 5.855883 5.752038 4.717118 3.557907 15 C 4.890741 5.680601 5.482627 4.389194 3.262789 16 C 3.738183 2.471825 1.495582 2.456035 3.726218 17 H 1.061670 2.084118 3.300873 3.769620 3.350318 18 H 2.129783 1.068717 2.059241 3.267119 3.778896 19 H 3.778299 3.265839 2.060061 1.069528 2.130043 20 H 3.353712 3.771491 3.300013 2.078397 1.062548 21 H 2.935126 4.169982 4.719927 4.273867 3.086561 22 H 4.280750 5.358248 6.543628 6.832636 6.060456 23 H 2.952785 3.835047 5.015203 5.449794 4.905927 24 H 3.130229 4.179589 5.422923 5.809659 5.144329 25 H 5.568375 6.899367 7.862893 7.716104 6.576185 26 H 4.830145 6.153941 7.078104 6.913707 5.788521 27 H 5.486564 6.850229 7.583753 7.159410 5.879083 28 H 5.128420 6.237560 7.041252 6.909283 5.947023 29 H 5.106631 6.250011 6.783696 6.323118 5.201328 30 H 4.091422 5.042611 5.638706 5.430488 4.574208 31 H 6.618486 7.748685 7.870213 6.883299 5.557836 32 H 5.963257 7.206203 7.572150 6.801606 5.459033 33 H 6.004588 7.259528 7.632543 6.856251 5.501302 34 H 6.042852 6.886819 6.702417 5.582723 4.461533 35 H 5.093146 6.019479 6.080735 5.210475 4.082075 36 H 4.821448 5.455959 5.149768 4.052489 3.099946 37 H 5.885621 6.625922 6.309374 5.114859 4.065063 38 H 4.512039 5.074711 4.688104 3.544047 2.624441 39 H 5.182658 6.021684 5.946860 4.988277 3.905711 40 H 3.905486 2.540608 2.106136 3.327052 4.467614 41 H 4.316230 3.134364 2.110424 2.772515 4.054169 42 H 4.354881 3.179449 2.109801 2.719693 4.022112 6 7 8 9 10 6 C 0.000000 7 C 1.533624 0.000000 8 Si 3.000706 1.960024 0.000000 9 C 3.652143 3.280737 1.894879 0.000000 10 C 4.441836 3.092323 1.882135 2.970544 0.000000 11 C 3.977017 3.157939 1.882515 3.012515 3.139070 12 Si 2.939609 1.953953 3.365955 5.064688 3.937968 13 C 4.561970 3.200784 3.722692 5.587309 3.498053 14 C 3.711176 3.136619 4.843087 6.325038 5.107927 15 C 3.570487 3.169669 4.384396 6.001788 5.365512 16 C 4.293894 5.827446 6.964124 6.746320 8.552587 17 H 2.148375 2.784684 2.952162 2.319113 4.355600 18 H 3.390773 4.696460 5.256703 4.514951 6.766204 19 H 3.393413 4.711902 6.312680 6.818295 7.781410 20 H 2.157935 2.818756 4.629773 5.700734 5.862148 21 H 2.099231 1.098619 2.449481 3.566675 2.974493 22 H 4.693822 4.150335 2.431938 1.089334 3.011611 23 H 3.648133 3.665013 2.542828 1.086046 3.956307 24 H 3.760985 3.509653 2.538902 1.087950 3.238226 25 H 5.308477 4.041453 2.459537 3.103399 1.088710 26 H 4.540420 3.316264 2.481718 3.138318 1.089156 27 H 4.819508 3.324638 2.541103 3.968676 1.081251 28 H 4.903014 4.094881 2.465545 3.094752 3.358999 29 H 4.418724 3.430266 2.527273 3.991215 3.389957 30 H 3.765221 3.357926 2.492250 3.279405 4.076359 31 H 5.335994 4.106586 4.777336 6.653436 4.554796 32 H 4.874385 3.476109 3.457725 5.327342 3.237950 33 H 4.909977 3.470698 3.871509 5.613896 3.159947 34 H 4.720567 4.068367 5.642521 7.244647 5.747366 35 H 3.970348 3.276616 4.833590 6.188736 4.798004 36 H 3.597819 3.486065 5.373764 6.678811 5.882391 37 H 4.530032 4.094047 5.340396 7.026536 6.111407 38 H 3.274095 3.367338 4.740071 6.127817 5.975043 39 H 3.992359 3.479673 4.218617 5.840229 5.260150 40 H 4.759809 6.265103 7.183894 6.676639 8.756134 41 H 4.747508 6.256560 7.341654 7.203098 9.033171 42 H 4.756503 6.261601 7.591109 7.477310 9.067375 11 12 13 14 15 11 C 0.000000 12 Si 3.939045 0.000000 13 C 4.069859 1.882196 0.000000 14 C 5.758119 1.892932 2.984069 0.000000 15 C 4.205952 1.887764 3.041424 3.118416 0.000000 16 C 7.576006 6.873531 8.689604 7.055400 6.751266 17 H 4.189593 4.695859 5.918104 5.523097 5.508203 18 H 6.129329 6.330257 7.881343 6.854036 6.705196 19 H 6.806776 5.063481 6.940098 5.062495 4.677956 20 H 5.164890 2.669063 4.540654 2.900384 2.534770 21 H 3.996907 2.290497 3.319295 2.865110 3.896721 22 H 3.196557 5.782248 6.005903 7.122365 6.719873 23 H 3.178516 5.475354 6.212720 6.787284 6.124125 24 H 3.997480 5.374926 5.976356 6.351471 6.517783 25 H 3.299559 4.915834 4.311263 6.174023 6.194604 26 H 4.067095 4.307290 4.037792 5.122834 5.932567 27 H 3.462266 3.590422 2.694791 4.711785 5.046549 28 H 1.088223 4.953221 4.856086 6.749600 5.260234 29 H 1.084260 3.634007 3.452222 5.509774 3.731171 30 H 1.088584 4.209346 4.710839 6.010475 4.102806 31 H 4.940548 2.435039 1.089401 3.137249 3.142299 32 H 3.407287 2.539213 1.083281 3.979781 3.330678 33 H 4.579180 2.503560 1.086463 3.139346 4.003901 34 H 6.375054 2.467840 3.050227 1.088724 3.351945 35 H 6.032395 2.491140 3.231971 1.088892 4.056242 36 H 6.296799 2.566954 3.982035 1.085428 3.376547 37 H 5.138358 2.464856 3.255190 3.212234 1.088926 38 H 4.599355 2.546960 4.025697 3.490748 1.085066 39 H 3.590738 2.494879 3.185046 4.049145 1.086189 40 H 7.860566 7.531525 9.286873 7.778743 7.543481 41 H 7.696323 7.168297 8.981234 7.486452 6.760930 42 H 8.324638 7.146909 9.000137 7.043823 7.082347 16 17 18 19 20 16 C 0.000000 17 H 4.555889 0.000000 18 H 2.619891 2.419853 0.000000 19 H 2.588598 4.837456 4.114247 0.000000 20 H 4.534393 4.269119 4.838589 2.414305 0.000000 21 H 6.187799 3.024260 4.976486 5.134481 3.294823 22 H 7.775564 3.385194 5.483854 7.876807 6.683745 23 H 6.162854 2.147441 3.923269 6.484564 5.682445 24 H 6.642651 2.122952 4.281746 6.877187 5.882015 25 H 9.290286 4.938320 7.344692 8.672641 6.821179 26 H 8.508238 4.263335 6.642202 7.862462 6.051189 27 H 9.071629 5.144156 7.506610 8.006839 5.881468 28 H 8.344060 4.738682 6.695271 7.781668 6.229431 29 H 8.155766 5.029422 6.946175 7.065580 5.202584 30 H 6.896854 4.024692 5.618859 6.229962 4.870988 31 H 9.280886 6.875671 8.712436 7.312344 4.905840 32 H 9.034516 6.015481 8.069027 7.422817 5.085669 33 H 9.104873 6.042893 8.123067 7.479037 5.115864 34 H 7.959799 6.574524 7.901838 5.796189 3.655511 35 H 7.398110 5.469834 6.939134 5.662100 3.645836 36 H 6.335836 5.504412 6.463591 4.254610 2.404465 37 H 7.506595 6.531375 7.670685 5.229784 3.165384 38 H 5.853259 5.281328 6.105115 3.721654 1.898921 39 H 7.211123 5.682953 6.983318 5.346067 3.372792 40 H 1.077596 4.522678 2.228974 3.624822 5.376188 41 H 1.079325 5.159207 3.317145 2.678517 4.754610 42 H 1.079111 5.208187 3.386717 2.574062 4.698485 21 22 23 24 25 21 H 0.000000 22 H 4.401467 0.000000 23 H 4.144472 1.741948 0.000000 24 H 3.491255 1.740685 1.773917 0.000000 25 H 4.016635 2.749190 4.079958 3.471473 0.000000 26 H 2.851730 3.264739 4.193850 3.024152 1.748878 27 H 3.184350 4.038151 4.893035 4.266528 1.746927 28 H 4.825888 2.906671 3.263754 4.139962 3.155438 29 H 4.254974 4.152754 4.237854 4.909929 3.607814 30 H 4.345565 3.627007 3.083740 4.275734 4.298062 31 H 4.226476 7.075747 7.236744 7.050445 5.321783 32 H 3.793031 5.595986 5.931427 5.876443 3.841092 33 H 3.256182 5.972846 6.384115 5.850002 3.993581 34 H 3.851972 7.979843 7.730740 7.326102 6.774644 35 H 2.644030 6.946446 6.776089 6.061723 5.873883 36 H 3.270567 7.575597 7.014287 6.645864 6.958533 37 H 4.670544 7.716769 7.195132 7.515259 6.949089 38 H 4.149939 6.946435 6.086981 6.605603 6.815589 39 H 4.351740 6.438197 5.913660 6.513709 5.941927 40 H 6.577709 7.658866 6.030612 6.493023 9.417961 41 H 6.763977 8.199752 6.529606 7.243850 9.740963 42 H 6.491443 8.534514 6.995128 7.283165 9.875780 26 27 28 29 30 26 H 0.000000 27 H 1.753374 0.000000 28 H 4.308819 3.783886 0.000000 29 H 4.403441 3.367722 1.748237 0.000000 30 H 4.905638 4.445993 1.750772 1.754760 0.000000 31 H 5.072376 3.681572 5.729385 4.187263 5.504648 32 H 4.021454 2.442988 4.070691 2.647744 4.150291 33 H 3.488491 2.251504 5.254350 4.103185 5.340336 34 H 5.828804 5.176540 7.353807 5.960995 6.667131 35 H 4.605054 4.432963 6.943632 5.877235 6.406939 36 H 5.840554 5.617448 7.328024 6.143384 6.386121 37 H 6.661246 5.639159 6.157120 4.523905 5.095436 38 H 6.470965 5.809646 5.668157 4.319698 4.259800 39 H 5.992139 4.958469 4.578997 2.986926 3.454789 40 H 8.655051 9.381434 8.526801 8.552052 7.191342 41 H 9.104570 9.516708 8.461561 8.227756 6.905232 42 H 8.945198 9.525645 9.147023 8.841844 7.709153 31 32 33 34 35 31 H 0.000000 32 H 1.746586 0.000000 33 H 1.746846 1.758216 0.000000 34 H 2.819232 4.093030 3.237250 0.000000 35 H 3.535256 4.240411 3.012768 1.748488 0.000000 36 H 4.115673 4.920479 4.203256 1.745684 1.750452 37 H 2.978048 3.657931 4.219095 3.087893 4.232170 38 H 4.183083 4.329560 4.917563 3.861788 4.453085 39 H 3.344723 3.107083 4.227734 4.264328 4.896513 40 H 9.960768 9.580227 9.638306 8.738253 8.018754 41 H 9.516606 9.262307 9.506517 8.324648 7.956228 42 H 9.525630 9.457408 9.370857 7.905709 7.359049 36 37 38 39 40 36 H 0.000000 37 H 3.476706 0.000000 38 H 3.414148 1.749890 0.000000 39 H 4.411655 1.747581 1.746790 0.000000 40 H 7.118629 8.365578 6.700714 7.938427 0.000000 41 H 6.772972 7.485728 5.786122 7.136661 1.764452 42 H 6.210176 7.733334 6.177904 7.672331 1.762514 41 42 41 H 0.000000 42 H 1.774820 0.000000 Interatomic angles: C1-C2-N3=121.4731 C2-N3-C4=119.1871 N3-C4-C5=121.5254 C2-C1-C6=121.4684 C1-C6-C7=121.9844 C6-C7-Si8=117.872 C7-Si8-C9=116.6432 C7-Si8-C10=107.1722 C9-Si8-C10=103.7149 C7-Si8-C11=110.522 C9-Si8-C11=105.7858 C10-Si8-C11=112.988 C6-C7-Si12=114.353 Si8-C7-Si12=118.6293 C7-Si12-C13=113.0882 C7-Si12-C14=109.2369 C13-Si12-C14=104.4558 C7-Si12-C15=111.1786 C13-Si12-C15=107.5596 C14-Si12-C15=111.1416 C2-N3-C16=121.1475 C4-N3-C16=119.6653 C2-C1-H17=117.7524 C6-C1-H17=120.7703 C1-C2-H18=121.557 N3-C2-H18=116.9698 N3-C4-H19=116.7554 C5-C4-H19=121.7192 C4-C5-H20=117.3449 C6-C7-H21=104.5718 Si8-C7-H21=102.7614 Si12-C7-H21= 92.957 Si8-C9-H22=105.9884 Si8-C9-H23=114.3333 H22-C9-H23=106.4046 Si8-C9-H24=113.9213 H22-C9-H24=106.1601 H23-C9-H24=109.3669 Si8-C10-H25=108.8131 Si8-C10-H26=110.4168 H25-C10-H26=106.8396 Si8-C10-H27=115.3977 H25-C10-H27=107.2296 H26-C10-H27=107.7732 Si8-C11-H28=109.2502 Si8-C11-H29=114.1109 H28-C11-H29=107.166 Si8-C11-H30=111.2045 H28-C11-H30=107.0824 H29-C11-H30=107.7215 Si12-C13-H31=107.0141 Si12-C13-H32=115.1249 H31-C13-H32=107.005 Si12-C13-H33=112.1914 H31-C13-H33=106.8021 H32-C13-H33=108.2569 Si12-C14-H34=108.7033 Si12-C14-H35=110.3992 H34-C14-H35=106.8229 Si12-C14-H36=116.4121 H34-C14-H36=106.8209 H35-C14-H36=107.2315 Si12-C15-H37=108.8174 Si12-C15-H38=115.2262 H37-C15-H38=107.2049 Si12-C15-H39=111.1694 H37-C15-H39=106.9202 H38-C15-H39=107.1253 N3-C16-H40=108.7827 N3-C16-H41=109.0207 H40-C16-H41=109.7785 N3-C16-H42=108.984 H40-C16-H42=109.6158 H41-C16-H42=110.6256 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.706522 1.182951 -0.456644 2 6 0 -3.066587 1.167381 -0.330885 3 7 0 -3.726027 0.048644 0.003673 4 6 0 -3.032935 -1.084454 0.207652 5 6 0 -1.674604 -1.119959 0.092503 6 6 0 -0.938503 0.029793 -0.242576 7 6 0 0.586895 0.028681 -0.401199 8 14 0 1.558466 1.664077 0.071267 9 6 0 0.675912 3.305616 -0.270805 10 6 0 3.084808 1.740666 -1.027298 11 6 0 1.972828 1.678351 1.907558 12 14 0 1.432323 -1.697359 -0.049101 13 6 0 3.312650 -1.616336 -0.070742 14 6 0 0.995176 -2.901743 -1.442497 15 6 0 0.911062 -2.381979 1.631148 16 6 0 -5.213973 0.043534 0.154523 17 1 0 -1.246720 2.096824 -0.740476 18 1 0 -3.653635 2.045028 -0.496012 19 1 0 -3.598576 -1.955507 0.463006 20 1 0 -1.194870 -2.053260 0.259268 21 1 0 0.752068 -0.047278 -1.484671 22 1 0 1.423291 4.084398 -0.123926 23 1 0 -0.137188 3.527737 0.414049 24 1 0 0.324460 3.412489 -1.294863 25 1 0 3.663280 2.624439 -0.763468 26 1 0 2.796143 1.852652 -2.071516 27 1 0 3.749263 0.890497 -0.957901 28 1 0 2.467282 2.615243 2.156513 29 1 0 2.632119 0.875920 2.219099 30 1 0 1.071339 1.621270 2.515073 31 1 0 3.677487 -2.616683 0.159463 32 1 0 3.752439 -0.943754 0.655699 33 1 0 3.701012 -1.358517 -1.052121 34 1 0 1.595810 -3.802387 -1.326739 35 1 0 1.253186 -2.473026 -2.409615 36 1 0 -0.040993 -3.220207 -1.498075 37 1 0 1.266273 -3.407667 1.718041 38 1 0 -0.158549 -2.396250 1.813070 39 1 0 1.365919 -1.820158 2.441869 40 1 0 -5.593562 1.014878 -0.116804 41 1 0 -5.462580 -0.171636 1.182550 42 1 0 -5.630800 -0.704633 -0.501968 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5381921 0.3023906 0.2234314 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1410.9999844980 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65059453 A.U. after 12 cycles Convg = 0.3342D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000242209 -0.002897490 0.000239401 2 6 -0.000078784 0.000152315 -0.000439542 3 7 0.000119241 0.000328343 0.000230579 4 6 -0.000152622 -0.000149242 -0.000070806 5 6 -0.000131283 -0.002175471 0.001039382 6 6 0.000713163 0.003369127 -0.001717167 7 6 0.004170628 -0.012249565 0.000301505 8 14 0.006041315 0.002664013 -0.002563489 9 6 0.000572573 -0.000654141 0.000709507 10 6 -0.000256698 0.000046998 0.000181121 11 6 -0.000423396 -0.000793744 0.000659586 12 14 0.001129509 0.011210807 -0.002657917 13 6 -0.000207807 -0.001365200 0.000578264 14 6 -0.002383706 0.000602057 0.002068578 15 6 0.002976966 0.000167207 -0.000982490 16 6 0.000041614 -0.000018555 -0.000047504 17 1 0.000017643 -0.000186669 0.000096523 18 1 0.000001064 -0.000080042 -0.000042395 19 1 0.000008025 -0.000091260 0.000006296 20 1 -0.001402470 -0.001959661 0.001634414 21 1 -0.012292137 -0.002824801 0.004536203 22 1 0.000349300 0.000102961 -0.000159285 23 1 0.000014198 -0.000074491 0.000077637 24 1 -0.000167302 0.000112549 0.000019980 25 1 0.000029646 -0.000061255 0.000040500 26 1 0.000003078 -0.000133679 -0.000176476 27 1 0.000446452 0.000607826 -0.000079175 28 1 0.000145022 0.000391416 -0.000113412 29 1 0.001840800 -0.000886715 -0.000599933 30 1 0.000244495 0.000024444 0.000045085 31 1 -0.000087088 0.000081257 -0.000156334 32 1 -0.001156551 0.001372722 0.000603943 33 1 0.000258762 0.000165316 -0.000230217 34 1 -0.000336225 0.000595244 -0.000121893 35 1 0.000305556 -0.000386150 -0.000218585 36 1 -0.000799954 0.000956128 0.001448173 37 1 0.000309115 0.000753004 -0.000111795 38 1 0.001634307 0.002670367 -0.003207514 39 1 -0.001239102 0.000613965 -0.000848566 40 1 -0.000007244 0.000010539 0.000015983 41 1 -0.000017680 -0.000010419 -0.000003793 42 1 0.000009787 -0.000000055 0.000015627 ------------------------------------------------------------------- Cartesian Forces: Max 0.012292137 RMS 0.002239200 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.002338( 1) 3 N 2 0.000165( 2) 1 0.009816( 42) 4 C 3 -0.002701( 3) 2 0.001748( 43) 1 -0.022435( 82) 0 5 C 4 -0.002724( 4) 3 -0.001794( 44) 2 -0.008847( 83) 0 6 C 1 0.002956( 5) 2 0.013892( 45) 3 -0.022343( 84) 0 7 C 6 0.000915( 6) 1 -0.010356( 46) 2 -0.009741( 85) 0 8 Si 7 -0.004934( 7) 6 0.017459( 47) 1 0.027551( 86) 0 9 C 8 -0.000404( 8) 7 -0.002804( 48) 6 0.000102( 87) 0 10 C 8 -0.000227( 9) 7 0.000415( 49) 6 -0.003126( 88) 0 11 C 8 -0.000803( 10) 7 -0.008713( 50) 6 0.005221( 89) 0 12 Si 7 0.001945( 11) 6 0.026854( 51) 1 -0.057259( 90) 0 13 C 12 -0.000757( 12) 7 -0.005784( 52) 6 0.002788( 91) 0 14 C 12 -0.002426( 13) 7 -0.012592( 53) 6 -0.009601( 92) 0 15 C 12 0.003334( 14) 7 0.018286( 54) 6 -0.024198( 93) 0 16 C 3 -0.000020( 15) 2 0.000082( 55) 1 0.000024( 94) 0 17 H 1 -0.000058( 16) 2 -0.000158( 56) 3 -0.000332( 95) 0 18 H 2 -0.000023( 17) 1 -0.000072( 57) 6 0.000138( 96) 0 19 H 4 0.000011( 18) 3 0.000000( 58) 2 0.000165( 97) 0 20 H 5 -0.001928( 19) 4 -0.001804( 59) 3 0.003546( 98) 0 21 H 7 0.003594( 20) 6 -0.011823( 60) 1 0.023286( 99) 0 22 H 9 -0.000078( 21) 8 -0.000778( 61) 7 -0.000190( 100) 0 23 H 9 0.000017( 22) 8 0.000033( 62) 7 -0.000198( 101) 0 24 H 9 -0.000043( 23) 8 0.000395( 63) 7 -0.000088( 102) 0 25 H 10 -0.000071( 24) 8 0.000029( 64) 7 -0.000062( 103) 0 26 H 10 0.000092( 25) 8 0.000405( 65) 7 -0.000084( 104) 0 27 H 10 0.000360( 26) 8 -0.001014( 66) 7 -0.000824( 105) 0 28 H 11 0.000121( 27) 8 0.000840( 67) 7 -0.000145( 106) 0 29 H 11 0.001690( 28) 8 -0.002344( 68) 7 -0.001136( 107) 0 30 H 11 0.000089( 29) 8 0.000093( 69) 7 0.000440( 108) 0 31 H 13 -0.000034( 30) 12 0.000374( 70) 7 -0.000131( 109) 0 32 H 13 0.001429( 31) 12 -0.002436( 71) 7 -0.000661( 110) 0 33 H 13 -0.000140( 32) 12 0.000651( 72) 7 -0.000314( 111) 0 34 H 14 -0.000248( 33) 12 -0.001334( 73) 7 -0.000053( 112) 0 35 H 14 0.000180( 34) 12 0.000823( 74) 7 0.000604( 113) 0 36 H 14 0.000988( 35) 12 -0.003179( 75) 7 0.000959( 114) 0 37 H 15 0.000237( 36) 12 0.001347( 76) 7 0.000850( 115) 0 38 H 15 -0.002969( 37) 12 0.006837( 77) 7 -0.000732( 116) 0 39 H 15 0.001229( 38) 12 -0.002146( 78) 7 0.000333( 117) 0 40 H 16 0.000011( 39) 3 0.000027( 79) 2 -0.000021( 118) 0 41 H 16 -0.000017( 40) 3 0.000004( 80) 2 0.000022( 119) 0 42 H 16 0.000010( 41) 3 0.000026( 81) 2 0.000016( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.057259496 RMS 0.008596818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 2 out of a maximum of 130 on scan point 8 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 Trust test= 9.72D-01 RLast= 5.02D-02 DXMaxT set to 7.07D-02 Maximum step size ( 0.071) exceeded in linear search. -- Step size scaled by 0.707 Quartic linear search produced a step of 1.41421. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.58128 0.00234 -0.00049 0.00000 -0.00049 2.58079 r2 2.53418 0.00017 0.00053 0.00000 0.00053 2.53471 r3 2.53948 -0.00270 -0.00084 0.00000 -0.00084 2.53864 r4 2.57695 -0.00272 0.00082 0.00000 0.00082 2.57777 r5 2.64929 0.00296 0.00104 0.00000 0.00104 2.65033 r6 2.89813 0.00092 0.00179 0.00000 0.00179 2.89992 r7 3.70391 -0.00493 0.00089 0.00000 0.00089 3.70480 r8 3.58080 -0.00040 0.00031 0.00000 0.00031 3.58112 r9 3.55672 -0.00023 0.00005 0.00000 0.00005 3.55677 r10 3.55744 -0.00080 -0.00055 0.00000 -0.00055 3.55689 r11 3.69244 0.00195 -0.00137 0.00000 -0.00137 3.69106 r12 3.55683 -0.00076 0.00000 0.00000 0.00000 3.55683 r13 3.57712 -0.00243 -0.00072 0.00000 -0.00072 3.57641 r14 3.56736 0.00333 0.00179 0.00000 0.00179 3.56915 r15 2.82624 -0.00002 0.00008 0.00000 0.00008 2.82632 r16 2.00626 -0.00006 0.00030 0.00000 0.00030 2.00657 r17 2.01958 -0.00002 -0.00002 0.00000 -0.00002 2.01956 r18 2.02112 0.00001 0.00002 0.00000 0.00002 2.02113 r19 2.00792 -0.00193 -0.00086 0.00000 -0.00086 2.00707 r20 2.07609 0.00359 0.00094 0.00000 0.00094 2.07703 r21 2.05854 -0.00008 -0.00008 0.00000 -0.00008 2.05846 r22 2.05233 0.00002 -0.00032 0.00000 -0.00032 2.05201 r23 2.05593 -0.00004 0.00022 0.00000 0.00022 2.05615 r24 2.05736 -0.00007 0.00010 0.00000 0.00010 2.05746 r25 2.05821 0.00009 -0.00006 0.00000 -0.00006 2.05815 r26 2.04327 0.00036 -0.00053 0.00000 -0.00053 2.04274 r27 2.05644 0.00012 -0.00007 0.00000 -0.00007 2.05638 r28 2.04895 0.00169 0.00050 0.00000 0.00050 2.04945 r29 2.05713 0.00009 -0.00009 0.00000 -0.00009 2.05704 r30 2.05867 -0.00003 -0.00001 0.00000 -0.00001 2.05866 r31 2.04710 0.00143 0.00013 0.00000 0.00013 2.04723 r32 2.05312 -0.00014 -0.00006 0.00000 -0.00006 2.05306 r33 2.05739 -0.00025 -0.00006 0.00000 -0.00006 2.05733 r34 2.05771 0.00018 -0.00005 0.00000 -0.00005 2.05766 r35 2.05116 0.00099 0.00010 0.00000 0.00010 2.05126 r36 2.05777 0.00024 0.00001 0.00000 0.00001 2.05778 r37 2.05048 -0.00297 -0.00089 0.00000 -0.00089 2.04959 r38 2.05260 0.00123 0.00031 0.00000 0.00031 2.05291 r39 2.03636 0.00001 -0.00001 0.00000 -0.00001 2.03635 r40 2.03963 -0.00002 -0.00001 0.00000 -0.00001 2.03962 r41 2.03922 0.00001 0.00000 0.00000 0.00000 2.03922 a1 2.12011 0.00982 -0.00054 0.00000 -0.00054 2.11956 a2 2.08021 0.00175 -0.00015 0.00000 -0.00015 2.08006 a3 2.12102 -0.00179 0.00050 0.00000 0.00050 2.12151 a4 2.12002 0.01389 0.00066 0.00000 0.00066 2.12068 a5 2.12903 -0.01036 -0.00585 0.00000 -0.00585 2.12318 a6 2.05725 0.01746 -0.00327 0.00000 -0.00327 2.05398 a7 2.03581 -0.00280 -0.00151 0.00000 -0.00151 2.03430 a8 1.87051 0.00042 0.00444 0.00000 0.00444 1.87495 a9 1.92897 -0.00871 -0.00221 0.00000 -0.00221 1.92676 a10 1.99584 0.02685 0.00627 0.00000 0.00627 2.00211 a11 1.97376 -0.00578 -0.00181 0.00000 -0.00181 1.97195 a12 1.90654 -0.01259 -0.00362 0.00000 -0.00362 1.90292 a13 1.94043 0.01829 0.00764 0.00000 0.00764 1.94807 a14 2.11442 0.00008 -0.00014 0.00000 -0.00014 2.11428 a15 2.05517 -0.00016 0.00015 0.00000 0.00015 2.05532 a16 2.12157 -0.00007 0.00051 0.00000 0.00051 2.12208 a17 2.03777 0.00000 0.00009 0.00000 0.00009 2.03785 a18 2.04805 -0.00180 -0.00114 0.00000 -0.00114 2.04691 a19 1.82512 -0.01182 -0.00252 0.00000 -0.00252 1.82260 a20 1.84985 -0.00078 0.00017 0.00000 0.00017 1.85002 a21 1.99549 0.00003 0.00090 0.00000 0.00090 1.99640 a22 1.98830 0.00040 -0.00147 0.00000 -0.00147 1.98683 a23 1.89915 0.00003 -0.00258 0.00000 -0.00258 1.89657 a24 1.92714 0.00040 0.00115 0.00000 0.00115 1.92829 a25 2.01407 -0.00101 0.00167 0.00000 0.00167 2.01574 a26 1.90678 0.00084 0.00131 0.00000 0.00131 1.90809 a27 1.99161 -0.00234 -0.00274 0.00000 -0.00274 1.98887 a28 1.94088 0.00009 0.00089 0.00000 0.00089 1.94177 a29 1.86775 0.00037 -0.00049 0.00000 -0.00049 1.86726 a30 2.00931 -0.00244 -0.00266 0.00000 -0.00266 2.00665 a31 1.95811 0.00065 0.00277 0.00000 0.00277 1.96088 a32 1.89723 -0.00133 -0.00028 0.00000 -0.00028 1.89696 a33 1.92683 0.00082 0.00041 0.00000 0.00041 1.92724 a34 2.03177 -0.00318 -0.00138 0.00000 -0.00138 2.03040 a35 1.89922 0.00135 -0.00013 0.00000 -0.00013 1.89910 a36 2.01108 0.00684 0.00641 0.00000 0.00641 2.01748 a37 1.94027 -0.00215 -0.00327 0.00000 -0.00327 1.93700 a38 1.89862 0.00003 -0.00005 0.00000 -0.00005 1.89857 a39 1.90277 0.00000 -0.00002 0.00000 -0.00002 1.90275 a40 1.90213 0.00003 -0.00002 0.00000 -0.00002 1.90211 d1 -0.01061 -0.02244 -0.00007 0.00000 -0.00007 -0.01068 d2 0.00909 -0.00885 -0.00055 0.00000 -0.00055 0.00854 d3 0.00081 -0.02234 -0.00009 0.00000 -0.00009 0.00071 d4 3.12513 -0.00974 0.00000 0.00000 0.00000 3.12513 d6 5.68935 0.00010 0.00444 0.00000 0.00444 5.69378 d7 3.67110 -0.00313 0.00622 0.00000 0.00622 3.67731 d8 1.51538 0.00522 0.00742 0.00000 0.00742 1.52280 d10 3.25033 0.00279 -0.02021 0.00000 -0.02021 3.23012 d11 1.22819 -0.00960 -0.02374 0.00000 -0.02374 1.20445 d12 5.36434 -0.02420 -0.03074 0.00000 -0.03074 5.33360 d13 3.12935 0.00002 -0.00045 0.00000 -0.00045 3.12890 d14 3.12346 -0.00033 0.00154 0.00000 0.00154 3.12500 d15 3.14417 0.00014 0.00013 0.00000 0.00013 3.14430 d16 3.15204 0.00016 -0.00079 0.00000 -0.00079 3.15125 d17 3.15139 0.00355 0.00086 0.00000 0.00086 3.15225 d18 4.88949 0.02329 0.03756 0.00000 0.03756 4.92705 d19 3.32014 -0.00019 -0.00587 0.00000 -0.00587 3.31427 d20 1.28034 -0.00020 -0.00767 0.00000 -0.00767 1.27268 d21 5.35080 -0.00009 -0.00786 0.00000 -0.00786 5.34294 d22 3.17423 -0.00006 -0.00307 0.00000 -0.00307 3.17116 d23 1.13289 -0.00008 -0.00192 0.00000 -0.00192 1.13098 d24 5.27806 -0.00082 -0.00469 0.00000 -0.00469 5.27337 d25 3.19000 -0.00014 0.00126 0.00000 0.00126 3.19126 d26 1.09700 -0.00114 0.00221 0.00000 0.00221 1.09920 d27 5.24921 0.00044 0.00348 0.00000 0.00348 5.25269 d28 3.11732 -0.00013 0.00098 0.00000 0.00098 3.11830 d29 1.04438 -0.00066 0.00339 0.00000 0.00339 1.04778 d30 5.15634 -0.00031 0.00249 0.00000 0.00249 5.15884 d31 2.98216 -0.00005 -0.00215 0.00000 -0.00215 2.98002 d32 0.94248 0.00060 -0.00244 0.00000 -0.00244 0.94004 d33 5.08729 0.00096 -0.00198 0.00000 -0.00198 5.08531 d34 2.97947 0.00085 0.00158 0.00000 0.00158 2.98105 d35 0.87815 -0.00073 -0.00236 0.00000 -0.00236 0.87579 d36 5.03016 0.00033 -0.00096 0.00000 -0.00096 5.02921 d37 0.07272 -0.00002 0.00141 0.00000 0.00141 0.07414 d38 4.26693 0.00002 0.00142 0.00000 0.00142 4.26835 d39 2.15789 0.00002 0.00137 0.00000 0.00137 2.15927 d5 6.86707 0.02755 0.03218 0.00000 0.03218 6.89925 d9 3.14159 -0.05726 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.027551 0.002500 NO RMS Force 0.006854 0.001667 NO Maximum Displacement 0.037563 0.010000 NO RMS Displacement 0.006482 0.006667 YES Predicted change in Energy=-2.779117D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.365696( 1) 3 3 N 2 1.341311( 2) 1 121.442( 42) 4 4 C 3 1.343392( 3) 2 119.179( 43) 1 -0.612( 82) 0 5 5 C 4 1.364097( 4) 3 121.554( 44) 2 0.489( 83) 0 6 6 C 1 1.402495( 5) 2 121.506( 45) 3 0.041( 84) 0 7 7 C 6 1.534570( 6) 1 121.649( 46) 2 179.057( 85) 0 8 8 Si 7 1.960494( 7) 6 117.685( 47) 1 395.298( 86) 0 9 9 C 8 1.895045( 8) 7 116.557( 48) 6 326.230( 87) 0 10 10 C 8 1.882160( 9) 7 107.427( 49) 6 210.695( 88) 0 11 11 C 8 1.882223( 10) 7 110.395( 50) 6 87.250( 89) 0 12 12 Si 7 1.953227( 11) 6 114.712( 51) 1 180.000( 90) 0 13 13 C 12 1.882195( 12) 7 112.984( 52) 6 185.072( 91) 0 14 14 C 12 1.892553( 13) 7 109.029( 53) 6 69.010( 92) 0 15 15 C 12 1.888711( 14) 7 111.616( 54) 6 305.593( 93) 0 16 16 C 3 1.495626( 15) 2 121.139( 55) 1 179.273( 94) 0 17 17 H 1 1.061830( 16) 2 117.761( 56) 3 179.049( 95) 0 18 18 H 2 1.068706( 17) 1 121.586( 57) 6 180.155( 96) 0 19 19 H 4 1.069537( 18) 3 116.760( 58) 2 180.553( 97) 0 20 20 H 5 1.062094( 19) 4 117.279( 59) 3 180.610( 98) 0 21 21 H 7 1.099116( 20) 6 104.427( 60) 1 282.299( 99) 0 22 22 H 9 1.089292( 21) 8 105.998( 61) 7 189.894(100) 0 23 23 H 9 1.085876( 22) 8 114.385( 62) 7 72.919(101) 0 24 24 H 9 1.088066( 23) 8 113.837( 63) 7 306.128(102) 0 25 25 H 10 1.088761( 24) 8 108.665( 64) 7 181.694(103) 0 26 26 H 10 1.089124( 25) 8 110.483( 65) 7 64.800(104) 0 27 27 H 10 1.080971( 26) 8 115.493( 66) 7 302.142(105) 0 28 28 H 11 1.088188( 27) 8 109.325( 67) 7 182.846(106) 0 29 29 H 11 1.084525( 28) 8 113.954( 68) 7 62.980(107) 0 30 30 H 11 1.088536( 29) 8 111.255( 69) 7 300.957(108) 0 31 31 H 13 1.089397( 30) 12 106.986( 70) 7 178.666(109) 0 32 32 H 13 1.083349( 31) 12 114.973( 71) 7 60.033(110) 0 33 33 H 13 1.086432( 32) 12 112.350( 72) 7 295.579(111) 0 34 34 H 14 1.088693( 33) 12 108.688( 73) 7 170.742(112) 0 35 35 H 14 1.088867( 34) 12 110.423( 74) 7 53.861(113) 0 36 36 H 14 1.085481( 35) 12 116.333( 75) 7 291.367(114) 0 37 37 H 15 1.088932( 36) 12 108.810( 76) 7 170.802(115) 0 38 38 H 15 1.084596( 37) 12 115.593( 77) 7 50.179(116) 0 39 39 H 15 1.086353( 38) 12 110.982( 78) 7 288.152(117) 0 40 40 H 16 1.077592( 39) 3 108.780( 79) 2 4.248(118) 0 41 41 H 16 1.079319( 40) 3 109.020( 80) 2 244.558(119) 0 42 42 H 16 1.079111( 41) 3 108.983( 81) 2 123.717(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.365696 3 7 0 1.144365 0.000000 2.065369 4 6 0 2.314947 -0.012528 1.406366 5 6 0 2.366740 -0.015310 0.043255 6 6 0 1.195746 -0.000853 -0.732927 7 6 0 1.199665 -0.022364 -2.267342 8 14 0 -0.222774 0.956647 -3.195643 9 6 0 -1.916330 0.997990 -2.346319 10 6 0 -0.563226 0.056857 -4.813356 11 6 0 0.275695 2.753842 -3.449389 12 14 0 2.976036 -0.019746 -3.079496 13 6 0 2.925696 0.106715 -4.956764 14 6 0 3.816850 -1.678823 -2.729851 15 6 0 4.022403 1.425241 -2.459531 16 6 0 1.136520 0.016252 3.560886 17 1 0 -0.939481 -0.015593 -0.494586 18 1 0 -0.910380 -0.001815 1.925461 19 1 0 3.203021 -0.021267 2.002318 20 1 0 3.328316 -0.035507 -0.407307 21 1 0 0.981834 -1.067889 -2.527117 22 1 0 -2.607667 1.418646 -3.075466 23 1 0 -1.963654 1.639678 -1.471605 24 1 0 -2.305862 0.013869 -2.094009 25 1 0 -1.330826 0.601834 -5.360342 26 1 0 -0.960797 -0.938410 -4.619522 27 1 0 0.285569 -0.049323 -5.474244 28 1 0 -0.544751 3.292140 -3.919769 29 1 0 1.147655 2.883965 -4.081012 30 1 0 0.478384 3.245051 -2.499367 31 1 0 3.958666 0.124128 -5.302385 32 1 0 2.447886 0.999254 -5.342401 33 1 0 2.454952 -0.757749 -5.416587 34 1 0 4.731143 -1.737324 -3.317982 35 1 0 3.181391 -2.502211 -3.052118 36 1 0 4.093186 -1.870541 -1.697789 37 1 0 5.045397 1.293117 -2.808531 38 1 0 4.064131 1.545288 -1.382408 39 1 0 3.667886 2.366514 -2.870002 40 1 0 0.116814 -0.048858 3.903180 41 1 0 1.579116 0.938562 3.904954 42 1 0 1.695464 -0.832365 3.924081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365696 0.000000 3 N 2.361211 1.341311 0.000000 4 C 2.708691 2.315339 1.343392 0.000000 5 C 2.367185 2.711188 2.362917 1.364097 0.000000 6 C 1.402495 2.415373 2.798768 2.414400 1.404954 7 C 2.565255 3.826050 4.333121 3.839282 2.588624 8 Si 3.343193 4.665899 5.519283 5.343952 4.259196 9 C 3.189595 4.295038 5.461394 5.745215 5.008146 10 C 4.846530 6.204929 7.087733 6.853732 5.672441 11 C 4.422436 5.553800 6.225013 5.948926 4.923336 12 Si 4.282578 5.349478 5.461231 4.534320 3.181641 13 C 5.756786 6.967394 7.245334 6.393485 5.032645 14 C 4.983862 5.844681 5.740623 4.705374 3.544039 15 C 4.925478 5.730916 5.548796 4.464051 3.328716 16 C 3.737894 2.472004 1.495626 2.455906 3.726682 17 H 1.061830 2.084110 3.300913 3.768943 3.349682 18 H 2.129834 1.068706 2.059504 3.266851 3.779206 19 H 3.777443 3.265744 2.059731 1.069537 2.130101 20 H 3.353334 3.771271 3.299246 2.077704 1.062094 21 H 2.913882 4.154320 4.717810 4.285239 3.103660 22 H 4.274457 5.341948 6.520621 6.809348 6.043789 23 H 2.951288 3.820309 4.985831 5.414697 4.877100 24 H 3.114814 4.157734 5.404136 5.797000 5.138284 25 H 5.555768 6.882796 7.850474 7.710865 6.576604 26 H 4.810793 6.134050 7.071073 6.920917 5.802250 27 H 5.481909 6.846076 7.588525 7.173739 5.897052 28 H 5.147769 6.250686 7.036559 6.889588 5.926345 29 H 5.127282 6.269050 6.789349 6.313760 5.186670 30 H 4.123838 5.069311 5.640097 5.407360 4.545412 31 H 6.618288 7.755627 7.887933 6.908533 5.579386 32 H 5.960865 7.210355 7.587670 6.825485 5.480988 33 H 5.995031 7.252609 7.633576 6.864958 5.510797 34 H 6.034154 6.880323 6.698039 5.579640 4.455743 35 H 5.069293 5.991609 6.049727 5.179510 4.053353 36 H 4.809946 5.444083 5.133792 4.031144 3.074693 37 H 5.917434 6.674755 6.375351 5.188972 4.125515 38 H 4.562469 5.143651 4.774946 3.641936 2.710926 39 H 5.224049 6.082344 6.027141 5.077165 3.981599 40 H 3.905234 2.540642 2.106134 3.326738 4.467920 41 H 4.315458 3.134062 2.110446 2.772898 4.054990 42 H 4.354979 3.180057 2.109823 2.719334 4.022312 6 7 8 9 10 6 C 0.000000 7 C 1.534570 0.000000 8 Si 2.998996 1.960494 0.000000 9 C 3.644960 3.279753 1.895045 0.000000 10 C 4.443784 3.097781 1.882160 2.966967 0.000000 11 C 3.976682 3.155673 1.882223 3.017408 3.136546 12 Si 2.945535 1.953227 3.346523 5.050602 3.941892 13 C 4.565642 3.198255 3.706317 5.572612 3.492223 14 C 3.697766 3.131682 4.845743 6.338909 5.151567 15 C 3.606230 3.178105 4.333932 5.955159 5.333007 16 C 4.294256 5.828698 6.955768 6.721515 8.545099 17 H 2.148538 2.778246 2.958823 2.326048 4.335734 18 H 3.391577 4.693858 5.255203 4.501071 6.748008 19 H 3.392807 4.716295 6.301682 6.793915 7.787435 20 H 2.157565 2.826846 4.622708 5.686316 5.879277 21 H 2.098438 1.099116 2.448827 3.563692 2.979791 22 H 4.687048 4.150344 2.432202 1.089292 3.009065 23 H 3.635766 3.660897 2.543522 1.085876 3.953963 24 H 3.756863 3.509997 2.538048 1.088066 3.230090 25 H 5.306577 4.044707 2.457558 3.095818 1.088761 26 H 4.542610 3.322572 2.482610 3.135305 1.089124 27 H 4.828131 3.334744 2.542126 3.965997 1.080971 28 H 4.901948 4.093829 2.466283 3.101628 3.356471 29 H 4.419746 3.426200 2.525174 3.994254 3.384668 30 H 3.764413 3.354114 2.492632 3.287455 4.074810 31 H 5.341282 4.104270 4.755616 6.634572 4.548756 32 H 4.880094 3.472427 3.426778 5.293666 3.199187 33 H 4.908683 3.469047 3.878397 5.622924 3.183845 34 H 4.711356 4.064021 5.640367 7.253617 5.786672 35 H 3.946926 3.269977 4.855166 6.223850 4.865485 36 H 3.580762 3.480318 5.372529 6.690541 5.924846 37 H 4.560954 4.100370 5.293079 6.983293 6.083117 38 H 3.322651 3.383165 4.691681 6.082316 5.949728 39 H 4.035219 3.487413 4.151024 5.773264 5.197447 40 H 4.760241 6.264871 7.177720 6.654758 8.743663 41 H 4.747570 6.258163 7.325682 7.162408 9.020864 42 H 4.756980 6.263835 7.587534 7.464125 9.068363 11 12 13 14 15 11 C 0.000000 12 Si 3.888631 0.000000 13 C 4.037569 1.882195 0.000000 14 C 5.718919 1.892553 2.990224 0.000000 15 C 4.096684 1.888711 3.029430 3.122585 0.000000 16 C 7.574917 6.890558 8.704004 7.044914 6.823415 17 H 4.228154 4.691807 5.904708 5.512298 5.527867 18 H 6.155439 6.336730 7.879865 6.843317 6.752555 19 H 6.781709 5.086882 6.965781 5.051505 4.761499 20 H 5.133539 2.695356 4.569451 2.886756 2.612885 21 H 3.994351 2.319604 3.325879 2.907173 3.932597 22 H 3.199429 5.765998 5.989871 7.140602 6.658623 23 H 3.188679 5.453397 6.196939 6.783057 6.070821 24 H 4.001118 5.373152 5.964326 6.384129 6.494038 25 H 3.296026 4.913011 4.304183 6.214454 6.144083 26 H 4.065814 4.326000 4.038668 5.190855 5.923233 27 H 3.458015 3.601986 2.694885 4.759927 5.022625 28 H 1.088188 4.906179 4.823515 6.719371 5.145533 29 H 1.084525 3.574570 3.411962 5.456122 3.608497 30 H 1.088536 4.151351 4.677316 5.953403 3.984140 31 H 4.890119 2.434645 1.089397 3.144627 3.127103 32 H 3.373498 2.537330 1.083349 3.983915 3.312327 33 H 4.577150 2.505628 1.086432 3.149872 3.995814 34 H 6.327626 2.467255 3.057077 1.088693 3.352769 35 H 6.018885 2.491094 3.240300 1.088867 4.059967 36 H 6.247100 2.565654 3.986664 1.085481 3.383406 37 H 5.029361 2.465621 3.242774 3.216823 1.088932 38 H 4.481658 2.552135 4.017655 3.503091 1.084596 39 H 3.463044 2.493348 3.164193 4.050504 1.086353 40 H 7.870238 7.545447 9.295839 7.768150 7.609908 41 H 7.686385 7.186953 9.001961 7.475212 6.834705 42 H 8.321339 7.165913 9.014696 7.035025 7.159744 16 17 18 19 20 16 C 0.000000 17 H 4.556056 0.000000 18 H 2.620066 2.420261 0.000000 19 H 2.588623 4.836827 4.114166 0.000000 20 H 4.533564 4.268736 4.838335 2.412923 0.000000 21 H 6.185715 2.988304 4.954033 5.152172 3.326467 22 H 7.747698 3.391288 5.468799 7.849927 6.668548 23 H 6.129646 2.177939 3.917134 6.443712 5.651896 24 H 6.620259 2.103810 4.254850 6.865051 5.881443 25 H 9.274643 4.920360 7.322847 8.669070 6.829814 26 H 8.498776 4.226954 6.611849 7.875741 6.079019 27 H 9.075350 5.128243 7.495877 8.025665 5.910359 28 H 8.337764 4.777948 6.719415 7.752134 6.197683 29 H 8.162261 5.062215 6.974306 7.047823 5.174428 30 H 6.898184 4.081824 5.661263 6.193355 4.822954 31 H 9.302350 6.864860 8.715804 7.345123 4.938078 32 H 9.052872 6.000457 8.068576 7.453630 5.118696 33 H 9.106721 6.024871 8.111878 7.492808 5.135882 34 H 7.957082 6.564442 7.895091 5.795308 3.651867 35 H 7.365865 5.450304 6.911646 5.630531 3.619563 36 H 6.321038 5.496933 6.454127 4.231194 2.370173 37 H 7.581502 6.548727 7.717436 5.316599 3.237204 38 H 5.945167 5.316081 6.171004 3.827790 1.997788 39 H 7.299853 5.704811 7.040310 5.445833 3.456860 40 H 1.077592 4.522966 2.229062 3.624736 5.375335 41 H 1.079319 5.158459 3.316670 2.679247 4.754378 42 H 1.079111 5.209095 3.387436 2.573671 4.697032 21 22 23 24 25 21 H 0.000000 22 H 4.400917 0.000000 23 H 4.137744 1.742406 0.000000 24 H 3.488085 1.740041 1.774189 0.000000 25 H 4.020389 2.741927 4.074293 3.459094 0.000000 26 H 2.858100 3.263741 4.190661 3.015668 1.748738 27 H 3.194967 4.034834 4.892120 4.259753 1.746342 28 H 4.824914 2.911777 3.276801 4.145114 3.151335 29 H 4.249615 4.154603 4.247058 4.910439 3.603841 30 H 4.342313 3.631991 3.097913 4.284492 4.294766 31 H 4.240819 7.053487 7.214267 7.039187 5.311335 32 H 3.787903 5.556393 5.903804 5.841332 3.799596 33 H 3.258113 5.987291 6.390197 5.856644 4.022902 34 H 3.889849 7.992315 7.722277 7.354198 6.811046 35 H 2.677863 6.991914 6.791520 6.112167 5.943323 36 H 3.318516 7.590665 7.004150 6.682501 6.996201 37 H 4.708087 7.658747 7.143828 7.495868 6.902595 38 H 4.199953 6.884430 6.029184 6.590025 6.769019 39 H 4.373507 6.350058 5.847910 6.467053 5.856877 40 H 6.567755 7.633995 6.005649 6.468352 9.398505 41 H 6.764181 8.153890 6.476896 7.206641 9.717348 42 H 6.494821 8.519252 6.972343 7.276272 9.869947 26 27 28 29 30 26 H 0.000000 27 H 1.753412 0.000000 28 H 4.308167 3.777724 0.000000 29 H 4.398421 3.359831 1.748384 0.000000 30 H 4.905878 4.442968 1.751161 1.754967 0.000000 31 H 5.079016 3.681204 5.677032 4.124346 5.450636 32 H 3.987006 2.406764 4.029527 2.614161 4.123759 33 H 3.512163 2.282852 5.257403 4.093271 5.332861 34 H 5.893255 5.221297 7.313871 5.897449 6.601526 35 H 4.696802 4.502126 6.943447 5.848555 6.375170 36 H 5.911695 5.663603 7.287039 6.079575 6.314950 37 H 6.658360 5.618196 6.039925 4.397999 4.976267 38 H 6.472833 5.793396 5.543599 4.192893 4.122423 39 H 5.950466 4.904938 4.439044 2.843566 3.328982 40 H 8.636492 9.378942 8.532202 8.568046 7.209242 41 H 9.090703 9.519377 8.442537 8.230821 6.895421 42 H 8.947632 9.535694 9.140902 8.842664 7.705017 31 32 33 34 35 31 H 0.000000 32 H 1.746397 0.000000 33 H 1.746971 1.758583 0.000000 34 H 2.828353 4.098828 3.247269 0.000000 35 H 3.544787 4.247786 3.026810 1.748562 0.000000 36 H 4.121882 4.921985 4.213262 1.746356 1.750595 37 H 2.960883 3.640593 4.209325 3.088991 4.235371 38 H 4.170976 4.311838 4.916101 3.868707 4.466476 39 H 3.321045 3.077428 4.209196 4.262943 4.896358 40 H 9.976582 9.592352 9.634702 8.734307 7.986660 41 H 9.544667 9.288274 9.515025 8.322646 7.925090 42 H 9.548017 9.475688 9.371791 7.904541 7.325552 36 37 38 39 40 36 H 0.000000 37 H 3.485568 0.000000 38 H 3.430480 1.749372 0.000000 39 H 4.416740 1.747425 1.744809 0.000000 40 H 7.106400 8.434388 6.786756 8.019983 0.000000 41 H 6.752951 7.563842 5.873637 7.232015 1.764463 42 H 6.199379 7.814588 6.278745 7.764202 1.762514 41 42 41 H 0.000000 42 H 1.774848 0.000000 Interatomic angles: C1-C2-N3=121.4419 C2-N3-C4=119.1785 N3-C4-C5=121.5538 C2-C1-C6=121.506 C1-C6-C7=121.6495 C6-C7-Si8=117.6845 C7-Si8-C9=116.5569 C7-Si8-C10=107.4268 C9-Si8-C10=103.532 C7-Si8-C11=110.3954 C9-Si8-C11=106.0372 C10-Si8-C11=112.8611 C6-C7-Si12=114.7124 Si8-C7-Si12=117.5358 C7-Si12-C13=112.9843 C7-Si12-C14=109.0295 C13-Si12-C14=104.7763 C7-Si12-C15=111.6162 C13-Si12-C15=106.906 C14-Si12-C15=111.3403 C2-N3-C16=121.1393 C4-N3-C16=119.6821 C2-C1-H17=117.7611 C6-C1-H17=120.7253 C1-C2-H18=121.586 N3-C2-H18=116.972 N3-C4-H19=116.7605 C5-C4-H19=121.6857 C4-C5-H20=117.2793 C6-C7-H21=104.4274 Si8-C7-H21=102.6687 Si12-C7-H21= 94.775 Si8-C9-H22=105.9983 Si8-C9-H23=114.3851 H22-C9-H23=106.4598 Si8-C9-H24=113.837 H22-C9-H24=106.0985 H23-C9-H24=109.3956 Si8-C10-H25=108.6653 Si8-C10-H26=110.4828 H25-C10-H26=106.8259 Si8-C10-H27=115.4935 H25-C10-H27=107.1939 H26-C10-H27=107.7991 Si8-C11-H28=109.3253 Si8-C11-H29=113.9537 H28-C11-H29=107.1626 Si8-C11-H30=111.2554 H28-C11-H30=107.1227 H29-C11-H30=107.7243 Si12-C13-H31=106.9863 Si12-C13-H32=114.9727 H31-C13-H32=106.9838 Si12-C13-H33=112.3499 H31-C13-H33=106.8156 H32-C13-H33=108.2873 Si12-C14-H34=108.6876 Si12-C14-H35=110.4227 H34-C14-H35=106.8334 Si12-C14-H36=116.3331 H34-C14-H36=106.8787 H35-C14-H36=107.2422 Si12-C15-H37=108.8102 Si12-C15-H38=115.5934 H37-C15-H38=107.1921 Si12-C15-H39=110.9819 H37-C15-H39=106.8943 H38-C15-H39=106.9713 N3-C16-H40=108.7798 N3-C16-H41=109.0198 H40-C16-H41=109.7802 N3-C16-H42=108.9826 H40-C16-H42=109.6161 H41-C16-H42=110.6287 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.719583 1.164107 -0.479828 2 6 0 -3.078609 1.146351 -0.346193 3 7 0 -3.732328 0.029878 0.007718 4 6 0 -3.034179 -1.097456 0.223149 5 6 0 -1.676054 -1.130552 0.100006 6 6 0 -0.945867 0.016326 -0.254105 7 6 0 0.579232 0.027066 -0.423997 8 14 0 1.539654 1.662166 0.073573 9 6 0 0.635307 3.300352 -0.225924 10 6 0 3.054529 1.786030 -1.036533 11 6 0 1.975034 1.635742 1.904559 12 14 0 1.453689 -1.680670 -0.057854 13 6 0 3.331481 -1.575700 -0.132267 14 6 0 0.985289 -2.916701 -1.412323 15 6 0 1.007784 -2.337349 1.655963 16 6 0 -5.219347 0.022118 0.167758 17 1 0 -1.263760 2.075725 -0.777588 18 1 0 -3.669646 2.019571 -0.520250 19 1 0 -3.595009 -1.966774 0.494563 20 1 0 -1.193797 -2.060276 0.276311 21 1 0 0.734034 -0.022089 -1.511046 22 1 0 1.373663 4.084769 -0.064442 23 1 0 -0.178214 3.496387 0.466088 24 1 0 0.279756 3.426157 -1.246534 25 1 0 3.620146 2.673186 -0.756475 26 1 0 2.755850 1.917567 -2.075610 27 1 0 3.734029 0.946521 -0.991780 28 1 0 2.461845 2.571358 2.172497 29 1 0 2.647882 0.832950 2.185617 30 1 0 1.082105 1.550966 2.521326 31 1 0 3.715403 -2.566403 0.108350 32 1 0 3.779093 -0.883529 0.570718 33 1 0 3.692509 -1.331913 -1.127537 34 1 0 1.599183 -3.808529 -1.298176 35 1 0 1.207066 -2.504966 -2.395644 36 1 0 -0.048992 -3.245809 -1.427113 37 1 0 1.381022 -3.356015 1.749693 38 1 0 -0.051551 -2.361498 1.887428 39 1 0 1.489147 -1.751889 2.434224 40 1 0 -5.603827 0.988016 -0.115830 41 1 0 -5.460942 -0.178357 1.200410 42 1 0 -5.637594 -0.737210 -0.474870 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5413882 0.3014406 0.2236526 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1411.3732889637 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65341687 A.U. after 12 cycles Convg = 0.4497D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000273754 -0.003150747 0.000306399 2 6 -0.000090483 0.000018432 -0.000528644 3 7 0.000084652 0.000306250 0.000231185 4 6 0.000026871 -0.000101318 -0.000192044 5 6 0.000202318 -0.000917027 0.000531334 6 6 -0.000317739 0.003514059 -0.001928301 7 6 0.003460642 -0.010867468 0.000597975 8 14 0.005068793 0.002265117 -0.002231895 9 6 0.000626639 -0.000462511 0.000528666 10 6 -0.000212007 0.000047873 0.000222612 11 6 -0.000316246 -0.000686987 0.000562690 12 14 0.001051932 0.009578407 -0.001860533 13 6 -0.000336720 -0.001648589 0.000509689 14 6 -0.001854973 0.000662754 0.001596804 15 6 0.001730423 -0.000178517 -0.000548871 16 6 0.000064713 -0.000033637 -0.000054849 17 1 0.000062697 -0.000275803 0.000136439 18 1 0.000002779 -0.000036251 -0.000051581 19 1 0.000010075 -0.000116882 -0.000011342 20 1 -0.000024478 -0.000955198 0.000273124 21 1 -0.010132628 -0.001689941 0.003803378 22 1 0.000344732 0.000202569 -0.000152324 23 1 0.000067743 -0.000175717 0.000280873 24 1 -0.000187399 0.000238942 -0.000011910 25 1 -0.000014915 -0.000065023 0.000035229 26 1 0.000052782 -0.000128743 -0.000139236 27 1 0.000692791 0.000399798 -0.000142516 28 1 0.000149798 0.000342736 -0.000086566 29 1 0.001542182 -0.000795449 -0.000496183 30 1 0.000212256 0.000029616 0.000033255 31 1 -0.000077351 0.000036302 -0.000124037 32 1 -0.000986813 0.001220796 0.000500527 33 1 0.000036089 0.000140439 -0.000279221 34 1 -0.000215277 0.000388357 -0.000021927 35 1 0.000233924 -0.000297263 -0.000195777 36 1 -0.000655855 0.000906065 0.001208620 37 1 0.000205030 0.000531300 -0.000103611 38 1 0.000882196 0.001286312 -0.001381977 39 1 -0.001100054 0.000461088 -0.000848709 40 1 -0.000006153 0.000009180 0.000013169 41 1 -0.000015399 -0.000008043 0.000001195 42 1 0.000006187 0.000004721 0.000018890 ------------------------------------------------------------------- Cartesian Forces: Max 0.010867468 RMS 0.001876318 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000230( 1) 3 N 2 0.000720( 2) 1 0.003737( 42) 4 C 3 -0.000088( 3) 2 0.002563( 43) 1 -0.010454( 82) 0 5 C 4 -0.000793( 4) 3 0.001064( 44) 2 -0.003973( 83) 0 6 C 1 0.000306( 5) 2 0.002966( 45) 3 -0.010145( 84) 0 7 C 6 -0.001279( 6) 1 -0.001448( 46) 2 -0.004250( 85) 0 8 Si 7 -0.004462( 7) 6 0.015486( 47) 1 0.026142( 86) 0 9 C 8 -0.000476( 8) 7 -0.002346( 48) 6 0.000893( 87) 0 10 C 8 -0.000195( 9) 7 -0.000984( 49) 6 -0.003159( 88) 0 11 C 8 -0.000641( 10) 7 -0.007764( 50) 6 0.004404( 89) 0 12 Si 7 -0.000327( 11) 6 0.014566( 51) 1 -0.043592( 90) 0 13 C 12 -0.000586( 12) 7 -0.006174( 52) 6 0.001068( 91) 0 14 C 12 -0.002084( 13) 7 -0.010097( 53) 6 -0.008399( 92) 0 15 C 12 0.001612( 14) 7 0.008919( 54) 6 -0.013625( 93) 0 16 C 3 -0.000022( 15) 2 0.000134( 55) 1 0.000046( 94) 0 17 H 1 -0.000115( 16) 2 -0.000188( 56) 3 -0.000491( 95) 0 18 H 2 -0.000029( 17) 1 -0.000086( 57) 6 0.000062( 96) 0 19 H 4 0.000003( 18) 3 0.000032( 58) 2 0.000211( 97) 0 20 H 5 -0.000120( 19) 4 -0.000490( 59) 3 0.001705( 98) 0 21 H 7 0.002717( 20) 6 -0.009613( 60) 1 0.019209( 99) 0 22 H 9 -0.000039( 21) 8 -0.000774( 61) 7 -0.000397( 100) 0 23 H 9 0.000119( 22) 8 0.000027( 62) 7 -0.000591( 101) 0 24 H 9 -0.000152( 23) 8 0.000514( 63) 7 -0.000155( 102) 0 25 H 10 -0.000040( 24) 8 0.000035( 64) 7 -0.000120( 103) 0 26 H 10 0.000074( 25) 8 0.000321( 65) 7 -0.000184( 104) 0 27 H 10 0.000592( 26) 8 -0.001015( 66) 7 -0.000462( 105) 0 28 H 11 0.000094( 27) 8 0.000757( 67) 7 -0.000106( 106) 0 29 H 11 0.001433( 28) 8 -0.001943( 68) 7 -0.001033( 107) 0 30 H 11 0.000082( 29) 8 0.000111( 69) 7 0.000371( 108) 0 31 H 13 -0.000033( 30) 12 0.000297( 70) 7 -0.000054( 109) 0 32 H 13 0.001263( 31) 12 -0.002087( 71) 7 -0.000528( 110) 0 33 H 13 -0.000009( 32) 12 0.000645( 72) 7 0.000032( 111) 0 34 H 14 -0.000190( 33) 12 -0.000824( 73) 7 0.000069( 112) 0 35 H 14 0.000146( 34) 12 0.000609( 74) 7 0.000519( 113) 0 36 H 14 0.000822( 35) 12 -0.002808( 75) 7 0.000738( 114) 0 37 H 15 0.000161( 36) 12 0.000944( 76) 7 0.000612( 115) 0 38 H 15 -0.001196( 37) 12 0.003491( 77) 7 -0.000199( 116) 0 39 H 15 0.001079( 38) 12 -0.002027( 78) 7 0.000120( 117) 0 40 H 16 0.000009( 39) 3 0.000022( 79) 2 -0.000018( 118) 0 41 H 16 -0.000013( 40) 3 0.000012( 80) 2 0.000020( 119) 0 42 H 16 0.000006( 41) 3 0.000037( 81) 2 0.000015( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.043591598 RMS 0.006082492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 3 out of a maximum of 130 on scan point 8 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 2 3 Maximum step size ( 0.071) exceeded in linear search. -- Step size scaled by 0.500 Quartic linear search produced a step of 1.00000. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.58079 0.00023 -0.00049 0.00000 -0.00049 2.58030 r2 2.53471 0.00072 0.00053 0.00000 0.00053 2.53524 r3 2.53864 -0.00009 -0.00084 0.00000 -0.00084 2.53781 r4 2.57777 -0.00079 0.00082 0.00000 0.00082 2.57859 r5 2.65033 0.00031 0.00104 0.00000 0.00104 2.65137 r6 2.89992 -0.00128 0.00179 0.00000 0.00179 2.90171 r7 3.70480 -0.00446 0.00089 0.00000 0.00089 3.70569 r8 3.58112 -0.00048 0.00031 0.00000 0.00031 3.58143 r9 3.55677 -0.00019 0.00005 0.00000 0.00005 3.55681 r10 3.55689 -0.00064 -0.00055 0.00000 -0.00055 3.55634 r11 3.69106 -0.00033 -0.00137 0.00000 -0.00137 3.68969 r12 3.55683 -0.00059 0.00000 0.00000 0.00000 3.55683 r13 3.57641 -0.00208 -0.00072 0.00000 -0.00072 3.57569 r14 3.56915 0.00161 0.00179 0.00000 0.00179 3.57094 r15 2.82632 -0.00002 0.00008 0.00000 0.00008 2.82641 r16 2.00657 -0.00011 0.00030 0.00000 0.00030 2.00687 r17 2.01956 -0.00003 -0.00002 0.00000 -0.00002 2.01954 r18 2.02113 0.00000 0.00002 0.00000 0.00002 2.02115 r19 2.00707 -0.00012 -0.00086 0.00000 -0.00086 2.00621 r20 2.07703 0.00272 0.00094 0.00000 0.00094 2.07797 r21 2.05846 -0.00004 -0.00008 0.00000 -0.00008 2.05838 r22 2.05201 0.00012 -0.00032 0.00000 -0.00032 2.05169 r23 2.05615 -0.00015 0.00022 0.00000 0.00022 2.05637 r24 2.05746 -0.00004 0.00010 0.00000 0.00010 2.05756 r25 2.05815 0.00007 -0.00006 0.00000 -0.00006 2.05809 r26 2.04274 0.00059 -0.00053 0.00000 -0.00053 2.04221 r27 2.05638 0.00009 -0.00007 0.00000 -0.00007 2.05631 r28 2.04945 0.00143 0.00050 0.00000 0.00050 2.04996 r29 2.05704 0.00008 -0.00009 0.00000 -0.00009 2.05695 r30 2.05866 -0.00003 -0.00001 0.00000 -0.00001 2.05865 r31 2.04723 0.00126 0.00013 0.00000 0.00013 2.04736 r32 2.05306 -0.00001 -0.00006 0.00000 -0.00006 2.05300 r33 2.05733 -0.00019 -0.00006 0.00000 -0.00006 2.05727 r34 2.05766 0.00015 -0.00005 0.00000 -0.00005 2.05761 r35 2.05126 0.00082 0.00010 0.00000 0.00010 2.05136 r36 2.05778 0.00016 0.00001 0.00000 0.00001 2.05779 r37 2.04959 -0.00120 -0.00089 0.00000 -0.00089 2.04870 r38 2.05291 0.00108 0.00031 0.00000 0.00031 2.05322 r39 2.03635 0.00001 -0.00001 0.00000 -0.00001 2.03635 r40 2.03962 -0.00001 -0.00001 0.00000 -0.00001 2.03961 r41 2.03922 0.00001 0.00000 0.00000 0.00000 2.03923 a1 2.11956 0.00374 -0.00054 0.00000 -0.00054 2.11902 a2 2.08006 0.00256 -0.00015 0.00000 -0.00015 2.07991 a3 2.12151 0.00106 0.00050 0.00000 0.00050 2.12201 a4 2.12068 0.00297 0.00066 0.00000 0.00066 2.12134 a5 2.12318 -0.00145 -0.00585 0.00000 -0.00585 2.11734 a6 2.05398 0.01549 -0.00327 0.00000 -0.00327 2.05071 a7 2.03430 -0.00235 -0.00151 0.00000 -0.00151 2.03279 a8 1.87495 -0.00098 0.00444 0.00000 0.00444 1.87939 a9 1.92676 -0.00776 -0.00221 0.00000 -0.00221 1.92456 a10 2.00211 0.01457 0.00627 0.00000 0.00627 2.00838 a11 1.97195 -0.00617 -0.00181 0.00000 -0.00181 1.97013 a12 1.90292 -0.01010 -0.00362 0.00000 -0.00362 1.89930 a13 1.94807 0.00892 0.00764 0.00000 0.00764 1.95571 a14 2.11428 0.00013 -0.00014 0.00000 -0.00014 2.11414 a15 2.05532 -0.00019 0.00015 0.00000 0.00015 2.05547 a16 2.12208 -0.00009 0.00051 0.00000 0.00051 2.12258 a17 2.03785 0.00003 0.00009 0.00000 0.00009 2.03794 a18 2.04691 -0.00049 -0.00114 0.00000 -0.00114 2.04577 a19 1.82260 -0.00961 -0.00252 0.00000 -0.00252 1.82008 a20 1.85002 -0.00077 0.00017 0.00000 0.00017 1.85019 a21 1.99640 0.00003 0.00090 0.00000 0.00090 1.99730 a22 1.98683 0.00051 -0.00147 0.00000 -0.00147 1.98536 a23 1.89657 0.00004 -0.00258 0.00000 -0.00258 1.89399 a24 1.92829 0.00032 0.00115 0.00000 0.00115 1.92944 a25 2.01574 -0.00102 0.00167 0.00000 0.00167 2.01741 a26 1.90809 0.00076 0.00131 0.00000 0.00131 1.90940 a27 1.98887 -0.00194 -0.00274 0.00000 -0.00274 1.98612 a28 1.94177 0.00011 0.00089 0.00000 0.00089 1.94266 a29 1.86726 0.00030 -0.00049 0.00000 -0.00049 1.86678 a30 2.00665 -0.00209 -0.00266 0.00000 -0.00266 2.00400 a31 1.96088 0.00064 0.00277 0.00000 0.00277 1.96364 a32 1.89696 -0.00082 -0.00028 0.00000 -0.00028 1.89668 a33 1.92724 0.00061 0.00041 0.00000 0.00041 1.92765 a34 2.03040 -0.00281 -0.00138 0.00000 -0.00138 2.02902 a35 1.89910 0.00094 -0.00013 0.00000 -0.00013 1.89897 a36 2.01748 0.00349 0.00641 0.00000 0.00641 2.02389 a37 1.93700 -0.00203 -0.00327 0.00000 -0.00327 1.93372 a38 1.89857 0.00002 -0.00005 0.00000 -0.00005 1.89851 a39 1.90275 0.00001 -0.00002 0.00000 -0.00002 1.90274 a40 1.90211 0.00004 -0.00002 0.00000 -0.00002 1.90208 d1 -0.01068 -0.01045 -0.00007 0.00000 -0.00007 -0.01076 d2 0.00854 -0.00397 -0.00055 0.00000 -0.00055 0.00799 d3 0.00071 -0.01015 -0.00009 0.00000 -0.00009 0.00062 d4 3.12513 -0.00425 0.00000 0.00000 0.00000 3.12513 d6 5.69378 0.00089 0.00444 0.00000 0.00444 5.69822 d7 3.67731 -0.00316 0.00622 0.00000 0.00622 3.68353 d8 1.52280 0.00440 0.00742 0.00000 0.00742 1.53022 d10 3.23012 0.00107 -0.02021 0.00000 -0.02021 3.20990 d11 1.20445 -0.00840 -0.02374 0.00000 -0.02374 1.18071 d12 5.33360 -0.01363 -0.03074 0.00000 -0.03074 5.30286 d13 3.12890 0.00005 -0.00045 0.00000 -0.00045 3.12845 d14 3.12500 -0.00049 0.00154 0.00000 0.00154 3.12653 d15 3.14430 0.00006 0.00013 0.00000 0.00013 3.14442 d16 3.15125 0.00021 -0.00079 0.00000 -0.00079 3.15046 d17 3.15225 0.00171 0.00086 0.00000 0.00086 3.15311 d18 4.92705 0.01921 0.03756 0.00000 0.03756 4.96461 d19 3.31427 -0.00040 -0.00587 0.00000 -0.00587 3.30840 d20 1.27268 -0.00059 -0.00767 0.00000 -0.00767 1.26501 d21 5.34294 -0.00016 -0.00786 0.00000 -0.00786 5.33508 d22 3.17116 -0.00012 -0.00307 0.00000 -0.00307 3.16809 d23 1.13098 -0.00018 -0.00192 0.00000 -0.00192 1.12906 d24 5.27337 -0.00046 -0.00469 0.00000 -0.00469 5.26867 d25 3.19126 -0.00011 0.00126 0.00000 0.00126 3.19251 d26 1.09920 -0.00103 0.00221 0.00000 0.00221 1.10141 d27 5.25269 0.00037 0.00348 0.00000 0.00348 5.25617 d28 3.11830 -0.00005 0.00098 0.00000 0.00098 3.11929 d29 1.04778 -0.00053 0.00339 0.00000 0.00339 1.05117 d30 5.15884 0.00003 0.00249 0.00000 0.00249 5.16133 d31 2.98002 0.00007 -0.00215 0.00000 -0.00215 2.97787 d32 0.94004 0.00052 -0.00244 0.00000 -0.00244 0.93761 d33 5.08531 0.00074 -0.00198 0.00000 -0.00198 5.08333 d34 2.98105 0.00061 0.00158 0.00000 0.00158 2.98263 d35 0.87579 -0.00020 -0.00236 0.00000 -0.00236 0.87344 d36 5.02921 0.00012 -0.00096 0.00000 -0.00096 5.02825 d37 0.07414 -0.00002 0.00141 0.00000 0.00141 0.07555 d38 4.26835 0.00002 0.00142 0.00000 0.00142 4.26976 d39 2.15927 0.00001 0.00137 0.00000 0.00137 2.16064 d5 6.89925 0.02614 0.03218 0.00000 0.03218 6.93143 d9 3.14159 -0.04359 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.026142 0.002500 NO RMS Force 0.004619 0.001667 NO Maximum Displacement 0.037563 0.010000 NO RMS Displacement 0.006482 0.006667 YES Predicted change in Energy=-2.051872D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.365435( 1) 3 3 N 2 1.341591( 2) 1 121.411( 42) 4 4 C 3 1.342949( 3) 2 119.170( 43) 1 -0.616( 82) 0 5 5 C 4 1.364530( 4) 3 121.582( 44) 2 0.458( 83) 0 6 6 C 1 1.403044( 5) 2 121.544( 45) 3 0.035( 84) 0 7 7 C 6 1.535517( 6) 1 121.315( 46) 2 179.057( 85) 0 8 8 Si 7 1.960964( 7) 6 117.497( 47) 1 397.142( 86) 0 9 9 C 8 1.895211( 8) 7 116.471( 48) 6 326.484( 87) 0 10 10 C 8 1.882185( 9) 7 107.681( 49) 6 211.051( 88) 0 11 11 C 8 1.881932( 10) 7 110.269( 50) 6 87.675( 89) 0 12 12 Si 7 1.952501( 11) 6 115.072( 51) 1 180.000( 90) 0 13 13 C 12 1.882195( 12) 7 112.880( 52) 6 183.914( 91) 0 14 14 C 12 1.892173( 13) 7 108.822( 53) 6 67.650( 92) 0 15 15 C 12 1.889658( 14) 7 112.054( 54) 6 303.831( 93) 0 16 16 C 3 1.495670( 15) 2 121.131( 55) 1 179.247( 94) 0 17 17 H 1 1.061991( 16) 2 117.770( 56) 3 179.137( 95) 0 18 18 H 2 1.068696( 17) 1 121.615( 57) 6 180.162( 96) 0 19 19 H 4 1.069547( 18) 3 116.766( 58) 2 180.508( 97) 0 20 20 H 5 1.061639( 19) 4 117.214( 59) 3 180.660( 98) 0 21 21 H 7 1.099613( 20) 6 104.283( 60) 1 284.451( 99) 0 22 22 H 9 1.089249( 21) 8 106.008( 61) 7 189.557(100) 0 23 23 H 9 1.085707( 22) 8 114.437( 62) 7 72.480(101) 0 24 24 H 9 1.088183( 23) 8 113.753( 63) 7 305.677(102) 0 25 25 H 10 1.088812( 24) 8 108.517( 64) 7 181.518(103) 0 26 26 H 10 1.089092( 25) 8 110.549( 65) 7 64.690(104) 0 27 27 H 10 1.080691( 26) 8 115.589( 66) 7 301.873(105) 0 28 28 H 11 1.088154( 27) 8 109.400( 67) 7 182.918(106) 0 29 29 H 11 1.084790( 28) 8 113.797( 68) 7 63.106(107) 0 30 30 H 11 1.088489( 29) 8 111.306( 69) 7 301.156(108) 0 31 31 H 13 1.089392( 30) 12 106.958( 70) 7 178.722(109) 0 32 32 H 13 1.083417( 31) 12 114.821( 71) 7 60.228(110) 0 33 33 H 13 1.086402( 32) 12 112.508( 72) 7 295.722(111) 0 34 34 H 14 1.088661( 33) 12 108.672( 73) 7 170.620(112) 0 35 35 H 14 1.088843( 34) 12 110.446( 74) 7 53.721(113) 0 36 36 H 14 1.085535( 35) 12 116.254( 75) 7 291.253(114) 0 37 37 H 15 1.088938( 36) 12 108.803( 76) 7 170.892(115) 0 38 38 H 15 1.084125( 37) 12 115.961( 77) 7 50.044(116) 0 39 39 H 15 1.086518( 38) 12 110.794( 78) 7 288.098(117) 0 40 40 H 16 1.077588( 39) 3 108.777( 79) 2 4.329(118) 0 41 41 H 16 1.079313( 40) 3 109.019( 80) 2 244.639(119) 0 42 42 H 16 1.079112( 41) 3 108.981( 81) 2 123.796(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.365435 3 7 0 1.144985 0.000000 2.064631 4 6 0 2.314723 -0.012612 1.405036 5 6 0 2.366258 -0.016124 0.041484 6 6 0 1.195732 -0.000740 -0.734001 7 6 0 1.189669 -0.022337 -2.269353 8 14 0 -0.208835 1.004039 -3.183749 9 6 0 -1.889674 1.102824 -2.313780 10 6 0 -0.605640 0.118676 -4.796603 11 6 0 0.353709 2.780310 -3.448461 12 14 0 2.954865 -0.019933 -3.103822 13 6 0 2.876256 0.071459 -4.982152 14 6 0 3.811042 -1.664441 -2.725837 15 6 0 4.001357 1.451302 -2.546033 16 6 0 1.137742 0.016832 3.560189 17 1 0 -0.939570 -0.014152 -0.494805 18 1 0 -0.910088 -0.002014 1.925656 19 1 0 3.203278 -0.020595 2.000299 20 1 0 3.327835 -0.037156 -0.407966 21 1 0 0.930925 -1.060036 -2.525051 22 1 0 -2.574074 1.551485 -3.032643 23 1 0 -1.903774 1.740156 -1.434936 24 1 0 -2.311264 0.131434 -2.063169 25 1 0 -1.362552 0.692475 -5.328910 26 1 0 -1.035413 -0.862232 -4.598520 27 1 0 0.226821 -0.015283 -5.472589 28 1 0 -0.451094 3.349450 -3.909383 29 1 0 1.221288 2.873232 -4.093008 30 1 0 0.589679 3.265497 -2.503093 31 1 0 3.904096 0.090142 -5.342665 32 1 0 2.387604 0.955275 -5.374428 33 1 0 2.404612 -0.802961 -5.421710 34 1 0 4.717809 -1.730999 -3.324609 35 1 0 3.177093 -2.499613 -3.019394 36 1 0 4.101506 -1.828282 -1.692796 37 1 0 5.018852 1.316230 -2.909690 38 1 0 4.062562 1.611465 -1.475552 39 1 0 3.630978 2.375274 -2.981481 40 1 0 0.118243 -0.049347 3.902879 41 1 0 1.579391 0.939800 3.903692 42 1 0 1.697809 -0.831012 3.923461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365435 0.000000 3 N 2.360867 1.341591 0.000000 4 C 2.707809 2.315096 1.342949 0.000000 5 C 2.366677 2.711509 2.363237 1.364530 0.000000 6 C 1.403044 2.416073 2.799092 2.414075 1.404189 7 C 2.562377 3.824592 4.334272 3.842783 2.593139 8 Si 3.344841 4.663345 5.512388 5.334686 4.251349 9 C 3.184442 4.280621 5.440208 5.722827 4.991220 10 C 4.836143 6.192867 7.082041 6.856098 5.679563 11 C 4.443772 5.570353 6.224984 5.933162 4.904091 12 Si 4.285479 5.357787 5.476218 4.554079 3.199910 13 C 5.753242 6.969205 7.256691 6.412375 5.050217 14 C 4.972383 5.833774 5.729468 4.693785 3.530215 15 C 4.959781 5.780720 5.614567 4.538582 3.394427 16 C 3.737604 2.472182 1.495670 2.455776 3.727146 17 H 1.061991 2.084103 3.300952 3.768265 3.349046 18 H 2.129886 1.068696 2.059767 3.266583 3.779516 19 H 3.776587 3.265649 2.059401 1.069547 2.130158 20 H 3.352954 3.771050 3.298477 2.077011 1.061639 21 H 2.892435 4.138379 4.715367 4.296229 3.120423 22 H 4.269647 5.326918 6.497746 6.785258 6.026155 23 H 2.951532 3.807174 4.956818 5.378973 4.847423 24 H 3.100949 4.136973 5.385320 5.783508 5.131331 25 H 5.543767 6.866609 7.837838 7.704903 6.576266 26 H 4.791859 6.114269 7.063651 6.927334 5.815231 27 H 5.477308 6.841802 7.592953 7.187563 5.914575 28 H 5.167744 6.264663 7.032434 6.869953 5.905414 29 H 5.147788 6.288212 6.795426 6.304934 5.172365 30 H 4.156521 5.096735 5.642335 5.384723 4.516652 31 H 6.617716 7.762004 7.904989 6.933119 5.600474 32 H 5.957993 7.213804 7.602385 6.848595 5.502380 33 H 5.985136 7.245154 7.633919 6.872932 5.519699 34 H 6.025537 6.873906 6.693679 5.576488 4.449851 35 H 5.045664 5.963951 6.018708 5.148246 4.024195 36 H 4.799014 5.433024 5.118779 4.010713 3.050039 37 H 5.948750 6.722948 6.440744 5.262603 4.185792 38 H 4.612861 5.212719 4.862301 3.740368 2.797837 39 H 5.264519 6.141792 6.106172 5.164887 4.056676 40 H 3.904982 2.540677 2.106132 3.326424 4.468226 41 H 4.314685 3.133759 2.110468 2.773280 4.055810 42 H 4.355076 3.180666 2.109845 2.718976 4.022513 6 7 8 9 10 6 C 0.000000 7 C 1.535517 0.000000 8 Si 2.997275 1.960964 0.000000 9 C 3.637759 3.278768 1.895211 0.000000 10 C 4.445665 3.103226 1.882185 2.963393 0.000000 11 C 3.976372 3.153403 1.881932 3.022289 3.134028 12 Si 2.951435 1.952501 3.326245 5.035306 3.944859 13 C 4.569044 3.195723 3.690764 5.558598 3.487155 14 C 3.684449 3.126736 4.846636 6.350253 5.193713 15 C 3.641898 3.186495 4.281641 5.905898 5.297676 16 C 4.294617 5.829905 6.947557 6.696876 8.537314 17 H 2.148699 2.771777 2.966666 2.336451 4.316783 18 H 3.392381 4.691214 5.254514 4.489218 6.730231 19 H 3.392201 4.720651 6.290210 6.768420 7.792632 20 H 2.157195 2.834913 4.614877 5.670457 5.895476 21 H 2.097640 1.099613 2.448130 3.560671 2.985019 22 H 4.680235 4.150336 2.432465 1.089249 3.006531 23 H 3.623392 3.656778 2.544216 1.085707 3.951602 24 H 3.752757 3.510369 2.537193 1.088183 3.221953 25 H 5.304579 4.047922 2.455575 3.088244 1.088812 26 H 4.544743 3.328878 2.483500 3.132290 1.089092 27 H 4.836653 3.344823 2.543148 3.963305 1.080691 28 H 4.900904 4.092768 2.467020 3.108503 3.353945 29 H 4.420781 3.422139 2.523071 3.997259 3.379392 30 H 3.763681 3.350294 2.493012 3.295480 4.073261 31 H 5.346334 4.101952 4.734166 6.615697 4.542765 32 H 4.885498 3.468755 3.397491 5.261601 3.161216 33 H 4.907094 3.467393 3.886364 5.633129 3.209640 34 H 4.702135 4.059662 5.636674 7.260245 5.824703 35 H 3.923414 3.263328 4.875151 6.256802 4.931833 36 H 3.564088 3.474572 5.368801 6.698601 5.965022 37 H 4.591762 4.106633 5.244166 6.937462 6.052229 38 H 3.371620 3.398962 4.640231 6.032451 5.920296 39 H 4.077626 3.495090 4.082324 5.704609 5.131845 40 H 4.760672 6.264594 7.171952 6.633708 8.731164 41 H 4.747631 6.259719 7.309836 7.121654 9.007982 42 H 4.757456 6.266029 7.583874 7.450701 9.069030 11 12 13 14 15 11 C 0.000000 12 Si 3.837466 0.000000 13 C 4.006659 1.882195 0.000000 14 C 5.677248 1.892173 2.996354 0.000000 15 C 3.985721 1.889658 3.017365 3.126724 0.000000 16 C 7.574476 6.907411 8.717626 7.034723 6.895212 17 H 4.266810 4.687604 5.891022 5.501752 5.546878 18 H 6.182203 6.343014 7.877792 6.832943 6.799296 19 H 6.756781 5.110162 6.990710 5.040631 4.844847 20 H 5.101778 2.721588 4.597706 2.872990 2.690812 21 H 3.991757 2.348004 3.331957 2.949694 3.966713 22 H 3.202316 5.748355 5.974709 7.155838 6.594173 23 H 3.198818 5.430421 6.181907 6.776196 6.015692 24 H 4.004705 5.370101 5.952682 6.414588 6.467179 25 H 3.292522 4.909036 4.298069 6.252769 6.090299 26 H 4.064530 4.343491 4.039815 5.257244 5.910516 27 H 3.453771 3.612936 2.695840 4.807391 4.996271 28 H 1.088154 4.858213 4.792423 6.686232 5.028520 29 H 1.084790 3.514852 3.373340 5.400598 3.484796 30 H 1.088489 4.092558 4.645002 5.893308 3.864284 31 H 4.840481 2.434251 1.089392 3.151985 3.111811 32 H 3.343176 2.535443 1.083417 3.987998 3.293943 33 H 4.575997 2.507692 1.086402 3.160368 3.987582 34 H 6.277946 2.466671 3.063923 1.088661 3.353583 35 H 6.002764 2.491048 3.248589 1.088843 4.063644 36 H 6.194147 2.564353 3.991255 1.085535 3.390238 37 H 4.919081 2.466386 3.230367 3.221336 1.088938 38 H 4.360523 2.557286 4.009387 3.515399 1.084125 39 H 3.335059 2.491810 3.143224 4.051799 1.086518 40 H 7.880647 7.559176 9.304032 7.757910 7.675871 41 H 7.677495 7.205433 9.021868 7.464114 6.908438 42 H 8.318262 7.184758 9.028463 7.026630 7.236688 16 17 18 19 20 16 C 0.000000 17 H 4.556222 0.000000 18 H 2.620241 2.420671 0.000000 19 H 2.588648 4.836194 4.114085 0.000000 20 H 4.532734 4.268351 4.838080 2.411541 0.000000 21 H 6.183249 2.952038 4.931281 5.169412 3.357605 22 H 7.719985 3.400506 5.455908 7.821747 6.651709 23 H 6.096879 2.211590 3.913585 6.401801 5.619897 24 H 6.597798 2.088662 4.229873 6.851647 5.879419 25 H 9.258728 4.903754 7.301764 8.664443 6.837235 26 H 8.488810 4.191527 6.581835 7.887919 6.105688 27 H 9.078650 5.112612 7.485102 8.043840 5.938616 28 H 8.332182 4.817859 6.744677 7.722433 6.165170 29 H 8.169298 5.094444 7.002437 7.030712 5.146594 30 H 6.900550 4.138589 5.704362 6.157096 4.774366 31 H 9.323031 6.853738 8.718563 7.377162 4.969863 32 H 9.070293 5.985031 8.067366 7.483598 5.151184 33 H 9.107773 6.006677 8.100157 7.505743 5.155233 34 H 7.954384 6.554486 7.888465 5.794301 3.648004 35 H 7.333646 5.431205 6.884516 5.598529 3.592488 36 H 6.307313 5.489873 6.445504 4.208741 2.336127 37 H 7.655768 6.565392 7.763418 5.402907 3.309050 38 H 6.037890 5.350311 6.236889 3.934911 2.097025 39 H 7.387281 5.725629 7.095969 5.544478 3.540437 40 H 1.077588 4.523255 2.229152 3.624649 5.374479 41 H 1.079313 5.157709 3.316194 2.679977 4.754145 42 H 1.079112 5.210001 3.388155 2.573280 4.695578 21 22 23 24 25 21 H 0.000000 22 H 4.400308 0.000000 23 H 4.130974 1.742861 0.000000 24 H 3.484929 1.739395 1.774461 0.000000 25 H 4.024047 2.734689 4.068610 3.446720 0.000000 26 H 2.864417 3.262741 4.187450 3.007187 1.748600 27 H 3.205503 4.031515 4.891180 4.252945 1.745759 28 H 4.823891 2.916915 3.289832 4.150224 3.147273 29 H 4.244219 4.156460 4.256198 4.910868 3.599914 30 H 4.339028 3.636976 3.112063 4.293176 4.291491 31 H 4.254598 7.031245 7.191958 7.027624 5.300998 32 H 3.781843 5.518847 5.878058 5.807109 3.759629 33 H 3.260134 6.003197 6.397187 5.864502 4.054192 34 H 3.928100 8.001968 7.711364 7.380227 6.845527 35 H 2.713305 7.034735 6.804510 6.161075 6.010962 36 H 3.366814 7.601407 6.990253 6.715750 7.030752 37 H 4.744021 7.597564 7.090653 7.473349 6.853029 38 H 4.248001 6.817116 5.967863 6.569738 6.717498 39 H 4.393174 6.259706 5.781753 6.417816 5.768673 40 H 6.557456 7.610039 5.981901 6.444294 9.379178 41 H 6.763771 8.107908 6.424481 7.168967 9.693149 42 H 6.497990 8.503686 6.949441 7.269025 9.863731 26 27 28 29 30 26 H 0.000000 27 H 1.753440 0.000000 28 H 4.307505 3.771553 0.000000 29 H 4.393396 3.351973 1.748532 0.000000 30 H 4.906107 4.439942 1.751545 1.755173 0.000000 31 H 5.085226 3.681079 5.625395 4.062597 5.397352 32 H 3.952519 2.370780 3.992072 2.584741 4.100515 33 H 3.537645 2.316419 5.261626 4.084128 5.325848 34 H 5.956271 5.265593 7.271209 5.832242 6.533094 35 H 4.787470 4.571013 6.940271 5.817670 6.340171 36 H 5.980337 5.708501 7.242123 6.013394 6.239879 37 H 6.652215 5.595081 5.920615 4.271532 4.856185 38 H 6.470043 5.773692 5.414538 4.063985 3.981530 39 H 5.905207 4.848574 4.298062 2.700012 3.204817 40 H 8.617743 9.376158 8.538583 8.584427 7.228203 41 H 9.075909 9.521359 8.424573 8.234902 6.887328 42 H 8.949617 9.545417 9.134960 8.843771 7.701295 31 32 33 34 35 31 H 0.000000 32 H 1.746200 0.000000 33 H 1.747093 1.758954 0.000000 34 H 2.837470 4.104593 3.257295 0.000000 35 H 3.554286 4.255082 3.040802 1.748636 0.000000 36 H 4.128058 4.923420 4.223214 1.747027 1.750738 37 H 2.943695 3.623353 4.199460 3.090047 4.238486 38 H 4.158617 4.293868 4.914307 3.875619 4.479783 39 H 3.297213 3.047717 4.190450 4.261504 4.896118 40 H 9.991608 9.603525 9.630337 8.730438 7.954762 41 H 9.571901 9.313268 9.522675 8.320527 7.893753 42 H 9.569604 9.493018 9.371904 7.903473 7.292171 36 37 38 39 40 36 H 0.000000 37 H 3.494326 0.000000 38 H 3.446820 1.748829 0.000000 39 H 4.421764 1.747261 1.742840 0.000000 40 H 7.095251 8.502463 6.873389 8.100155 0.000000 41 H 6.733798 7.641582 5.962679 7.326336 1.764473 42 H 6.189884 7.895058 6.380212 7.854657 1.762514 41 42 41 H 0.000000 42 H 1.774877 0.000000 Interatomic angles: C1-C2-N3=121.4107 C2-N3-C4=119.17 N3-C4-C5=121.5823 C2-C1-C6=121.5437 C1-C6-C7=121.3145 C6-C7-Si8=117.4971 C7-Si8-C9=116.4705 C7-Si8-C10=107.6813 C9-Si8-C10=103.3497 C7-Si8-C11=110.2689 C9-Si8-C11=106.2887 C10-Si8-C11=112.7349 C6-C7-Si12=115.0717 Si8-C7-Si12=116.412 C7-Si12-C13=112.8804 C7-Si12-C14=108.8221 C13-Si12-C14=105.0968 C7-Si12-C15=112.0538 C13-Si12-C15=106.2541 C14-Si12-C15=111.5378 C2-N3-C16=121.131 C4-N3-C16=119.6988 C2-C1-H17=117.7699 C6-C1-H17=120.6802 C1-C2-H18=121.615 N3-C2-H18=116.9741 N3-C4-H19=116.7655 C5-C4-H19=121.6522 C4-C5-H20=117.2137 C6-C7-H21=104.283 Si8-C7-H21=102.5734 Si12-C7-H21= 96.5755 Si8-C9-H22=106.0082 Si8-C9-H23=114.4368 H22-C9-H23=106.5149 Si8-C9-H24=113.7528 H22-C9-H24=106.0368 H23-C9-H24=109.4244 Si8-C10-H25=108.5175 Si8-C10-H26=110.5488 H25-C10-H26=106.8123 Si8-C10-H27=115.5893 H25-C10-H27=107.1584 H26-C10-H27=107.8243 Si8-C11-H28=109.4003 Si8-C11-H29=113.7966 H28-C11-H29=107.1593 Si8-C11-H30=111.3063 H28-C11-H30=107.1626 H29-C11-H30=107.727 Si12-C13-H31=106.9585 Si12-C13-H32=114.8206 H31-C13-H32=106.9618 Si12-C13-H33=112.5084 H31-C13-H33=106.8288 H32-C13-H33=108.318 Si12-C14-H34=108.6718 Si12-C14-H35=110.4462 H34-C14-H35=106.8439 Si12-C14-H36=116.2541 H34-C14-H36=106.9366 H35-C14-H36=107.2528 Si12-C15-H37=108.803 Si12-C15-H38=115.9605 H37-C15-H38=107.1771 Si12-C15-H39=110.7943 H37-C15-H39=106.8678 H38-C15-H39=106.8185 N3-C16-H40=108.7768 N3-C16-H41=109.0188 H40-C16-H41=109.782 N3-C16-H42=108.9813 H40-C16-H42=109.6164 H41-C16-H42=110.6318 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.732554 1.145356 -0.502914 2 6 0 -3.090516 1.125770 -0.361599 3 7 0 -3.738640 0.012047 0.011793 4 6 0 -3.035599 -1.109398 0.238966 5 6 0 -1.677722 -1.140449 0.108025 6 6 0 -0.953303 0.003077 -0.265219 7 6 0 0.571323 0.025205 -0.446431 8 14 0 1.521531 1.659142 0.075807 9 6 0 0.596451 3.293139 -0.181305 10 6 0 3.024197 1.829494 -1.044726 11 6 0 1.978513 1.592710 1.900203 12 14 0 1.474290 -1.663726 -0.066401 13 6 0 3.347869 -1.536722 -0.193797 14 6 0 0.975843 -2.931463 -1.379684 15 6 0 1.103961 -2.289512 1.677747 16 6 0 -5.224695 0.002050 0.180817 17 1 0 -1.280585 2.054380 -0.814722 18 1 0 -3.685415 1.994467 -0.544822 19 1 0 -3.591706 -1.976569 0.526524 20 1 0 -1.193073 -2.066492 0.294142 21 1 0 0.715334 0.002526 -1.536338 22 1 0 1.326207 4.082396 -0.005259 23 1 0 -0.216986 3.463490 0.517307 24 1 0 0.236571 3.437792 -1.198017 25 1 0 3.577438 2.719228 -0.748399 26 1 0 2.715306 1.980260 -2.078156 27 1 0 3.717973 1.001151 -1.024326 28 1 0 2.458336 2.526346 2.186859 29 1 0 2.664250 0.790357 2.150727 30 1 0 1.094630 1.480623 2.525500 31 1 0 3.750613 -2.517360 0.057042 32 1 0 3.802674 -0.825199 0.484936 33 1 0 3.681623 -1.308152 -1.202080 34 1 0 1.602364 -3.814628 -1.267102 35 1 0 1.161466 -2.538105 -2.377878 36 1 0 -0.055285 -3.269809 -1.353569 37 1 0 1.494646 -3.300991 1.778052 38 1 0 0.057239 -2.321303 1.958265 39 1 0 1.610436 -1.680706 2.421628 40 1 0 -5.613929 0.962282 -0.115236 41 1 0 -5.459497 -0.183329 1.217842 42 1 0 -5.644255 -0.768338 -0.447637 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5448830 0.3004622 0.2238791 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1411.8491057001 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65550545 A.U. after 12 cycles Convg = 0.4381D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000311477 -0.003362542 0.000369521 2 6 -0.000111078 -0.000111385 -0.000631113 3 7 0.000046415 0.000297480 0.000252982 4 6 0.000182414 -0.000059193 -0.000324810 5 6 0.000466784 0.000144061 0.000180408 6 6 -0.001337134 0.003641298 -0.002201631 7 6 0.002700255 -0.009347686 0.000965585 8 14 0.004019244 0.001919173 -0.001847888 9 6 0.000712939 -0.000304609 0.000361286 10 6 -0.000167504 0.000040309 0.000258488 11 6 -0.000221544 -0.000567409 0.000417969 12 14 0.001047672 0.007929883 -0.001174698 13 6 -0.000452090 -0.001927155 0.000446586 14 6 -0.001314297 0.000700806 0.001104560 15 6 0.000670365 -0.000362006 -0.000100754 16 6 0.000085376 -0.000048979 -0.000067538 17 1 0.000073081 -0.000359741 0.000144389 18 1 0.000004697 0.000006853 -0.000062253 19 1 0.000013035 -0.000149080 -0.000025596 20 1 0.001051212 -0.000210339 -0.000851484 21 1 -0.007984517 -0.000697250 0.003039253 22 1 0.000346905 0.000309089 -0.000141575 23 1 0.000108101 -0.000290294 0.000490044 24 1 -0.000180907 0.000380914 -0.000022510 25 1 -0.000059354 -0.000066821 0.000031367 26 1 0.000102273 -0.000126809 -0.000103172 27 1 0.000907976 0.000174304 -0.000213679 28 1 0.000140058 0.000284369 -0.000053180 29 1 0.001184322 -0.000673281 -0.000373322 30 1 0.000184998 0.000035138 0.000015458 31 1 -0.000065492 -0.000011408 -0.000093801 32 1 -0.000804507 0.001055399 0.000401802 33 1 -0.000185551 0.000122420 -0.000317448 34 1 -0.000087441 0.000186492 0.000087046 35 1 0.000159729 -0.000206045 -0.000177505 36 1 -0.000509910 0.000845461 0.000954939 37 1 0.000105414 0.000288467 -0.000102002 38 1 0.000390420 0.000252229 0.000148114 39 1 -0.000895278 0.000256221 -0.000824581 40 1 -0.000005087 0.000007734 0.000011375 41 1 -0.000013171 -0.000005648 0.000006792 42 1 0.000002652 0.000009579 0.000022579 ------------------------------------------------------------------- Cartesian Forces: Max 0.009347686 RMS 0.001572465 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.001489( 1) 3 N 2 0.001147( 2) 1 -0.001306( 42) 4 C 3 0.001997( 3) 2 0.003004( 43) 1 -0.000994( 82) 0 5 C 4 0.000728( 4) 3 0.003194( 44) 2 -0.000076( 83) 0 6 C 1 -0.001777( 5) 2 -0.005838( 45) 3 -0.000528( 84) 0 7 C 6 -0.003178( 6) 1 0.005541( 46) 2 0.000071( 85) 0 8 Si 7 -0.003914( 7) 6 0.012873( 47) 1 0.023940( 86) 0 9 C 8 -0.000555( 8) 7 -0.002113( 48) 6 0.001740( 87) 0 10 C 8 -0.000152( 9) 7 -0.002347( 49) 6 -0.003132( 88) 0 11 C 8 -0.000485( 10) 7 -0.006387( 50) 6 0.003558( 89) 0 12 Si 7 -0.001894( 11) 6 0.004700( 51) 1 -0.030968( 90) 0 13 C 12 -0.000410( 12) 7 -0.006476( 52) 6 -0.000626( 91) 0 14 C 12 -0.001726( 13) 7 -0.007485( 53) 6 -0.007159( 92) 0 15 C 12 0.000229( 14) 7 0.001740( 54) 6 -0.004797( 93) 0 16 C 3 -0.000028( 15) 2 0.000179( 55) 1 0.000069( 94) 0 17 H 1 -0.000127( 16) 2 -0.000193( 56) 3 -0.000641( 95) 0 18 H 2 -0.000037( 17) 1 -0.000102( 57) 6 -0.000012( 96) 0 19 H 4 -0.000002( 18) 3 0.000060( 58) 2 0.000269( 97) 0 20 H 5 0.001317( 19) 4 0.000652( 59) 3 0.000333( 98) 0 21 H 7 0.001830( 20) 6 -0.007396( 60) 1 0.015265( 99) 0 22 H 9 0.000003( 21) 8 -0.000765( 61) 7 -0.000619( 100) 0 23 H 9 0.000225( 22) 8 0.000047( 62) 7 -0.000997( 101) 0 24 H 9 -0.000275( 23) 8 0.000631( 63) 7 -0.000174( 102) 0 25 H 10 -0.000009( 24) 8 0.000043( 64) 7 -0.000179( 103) 0 26 H 10 0.000055( 25) 8 0.000236( 65) 7 -0.000280( 104) 0 27 H 10 0.000811( 26) 8 -0.000998( 66) 7 -0.000103( 105) 0 28 H 11 0.000068( 27) 8 0.000644( 67) 7 -0.000053( 106) 0 29 H 11 0.001111( 28) 8 -0.001518( 68) 7 -0.000864( 107) 0 30 H 11 0.000069( 29) 8 0.000135( 69) 7 0.000313( 108) 0 31 H 13 -0.000031( 30) 12 0.000226( 70) 7 0.000031( 109) 0 32 H 13 0.001078( 31) 12 -0.001734( 71) 7 -0.000382( 110) 0 33 H 13 0.000110( 32) 12 0.000640( 72) 7 0.000382( 111) 0 34 H 14 -0.000132( 33) 12 -0.000308( 73) 7 0.000196( 112) 0 35 H 14 0.000113( 34) 12 0.000387( 74) 7 0.000437( 113) 0 36 H 14 0.000645( 35) 12 -0.002424( 75) 7 0.000501( 114) 0 37 H 15 0.000097( 36) 12 0.000482( 76) 7 0.000392( 115) 0 38 H 15 0.000206( 37) 12 0.000835( 77) 7 0.000318( 116) 0 39 H 15 0.000854( 38) 12 -0.001851( 78) 7 -0.000148( 117) 0 40 H 16 0.000008( 39) 3 0.000019( 79) 2 -0.000015( 118) 0 41 H 16 -0.000008( 40) 3 0.000020( 80) 2 0.000018( 119) 0 42 H 16 0.000001( 41) 3 0.000048( 81) 2 0.000014( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.030967966 RMS 0.004493797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 4 out of a maximum of 130 on scan point 8 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 3 4 Maximum step size ( 0.071) exceeded in linear search. -- Step size scaled by 0.500 Quartic linear search produced a step of 1.00000. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.58030 -0.00149 -0.00049 0.00000 -0.00049 2.57981 r2 2.53524 0.00115 0.00053 0.00000 0.00053 2.53577 r3 2.53781 0.00200 -0.00084 0.00000 -0.00084 2.53697 r4 2.57859 0.00073 0.00082 0.00000 0.00082 2.57940 r5 2.65137 -0.00178 0.00104 0.00000 0.00104 2.65241 r6 2.90171 -0.00318 0.00179 0.00000 0.00179 2.90349 r7 3.70569 -0.00391 0.00089 0.00000 0.00089 3.70657 r8 3.58143 -0.00055 0.00031 0.00000 0.00031 3.58174 r9 3.55681 -0.00015 0.00005 0.00000 0.00005 3.55686 r10 3.55634 -0.00049 -0.00055 0.00000 -0.00055 3.55578 r11 3.68969 -0.00189 -0.00137 0.00000 -0.00137 3.68832 r12 3.55683 -0.00041 0.00000 0.00000 0.00000 3.55683 r13 3.57569 -0.00173 -0.00072 0.00000 -0.00072 3.57497 r14 3.57094 0.00023 0.00179 0.00000 0.00179 3.57272 r15 2.82641 -0.00003 0.00008 0.00000 0.00008 2.82649 r16 2.00687 -0.00013 0.00030 0.00000 0.00030 2.00718 r17 2.01954 -0.00004 -0.00002 0.00000 -0.00002 2.01952 r18 2.02115 0.00000 0.00002 0.00000 0.00002 2.02117 r19 2.00621 0.00132 -0.00086 0.00000 -0.00086 2.00535 r20 2.07797 0.00183 0.00094 0.00000 0.00094 2.07891 r21 2.05838 0.00000 -0.00008 0.00000 -0.00008 2.05830 r22 2.05169 0.00022 -0.00032 0.00000 -0.00032 2.05137 r23 2.05637 -0.00028 0.00022 0.00000 0.00022 2.05659 r24 2.05756 -0.00001 0.00010 0.00000 0.00010 2.05765 r25 2.05809 0.00006 -0.00006 0.00000 -0.00006 2.05803 r26 2.04221 0.00081 -0.00053 0.00000 -0.00053 2.04168 r27 2.05631 0.00007 -0.00007 0.00000 -0.00007 2.05625 r28 2.04996 0.00111 0.00050 0.00000 0.00050 2.05046 r29 2.05695 0.00007 -0.00009 0.00000 -0.00009 2.05686 r30 2.05865 -0.00003 -0.00001 0.00000 -0.00001 2.05864 r31 2.04736 0.00108 0.00013 0.00000 0.00013 2.04749 r32 2.05300 0.00011 -0.00006 0.00000 -0.00006 2.05295 r33 2.05727 -0.00013 -0.00006 0.00000 -0.00006 2.05721 r34 2.05761 0.00011 -0.00005 0.00000 -0.00005 2.05757 r35 2.05136 0.00064 0.00010 0.00000 0.00010 2.05146 r36 2.05779 0.00010 0.00001 0.00000 0.00001 2.05780 r37 2.04870 0.00021 -0.00089 0.00000 -0.00089 2.04781 r38 2.05322 0.00085 0.00031 0.00000 0.00031 2.05353 r39 2.03635 0.00001 -0.00001 0.00000 -0.00001 2.03634 r40 2.03961 -0.00001 -0.00001 0.00000 -0.00001 2.03960 r41 2.03923 0.00000 0.00000 0.00000 0.00000 2.03923 a1 2.11902 -0.00131 -0.00054 0.00000 -0.00054 2.11847 a2 2.07991 0.00300 -0.00015 0.00000 -0.00015 2.07976 a3 2.12201 0.00319 0.00050 0.00000 0.00050 2.12251 a4 2.12134 -0.00584 0.00066 0.00000 0.00066 2.12200 a5 2.11734 0.00554 -0.00585 0.00000 -0.00585 2.11149 a6 2.05071 0.01287 -0.00327 0.00000 -0.00327 2.04744 a7 2.03279 -0.00211 -0.00151 0.00000 -0.00151 2.03129 a8 1.87939 -0.00235 0.00444 0.00000 0.00444 1.88383 a9 1.92456 -0.00639 -0.00221 0.00000 -0.00221 1.92235 a10 2.00838 0.00470 0.00627 0.00000 0.00627 2.01465 a11 1.97013 -0.00648 -0.00181 0.00000 -0.00181 1.96832 a12 1.89930 -0.00749 -0.00362 0.00000 -0.00362 1.89569 a13 1.95571 0.00174 0.00764 0.00000 0.00764 1.96334 a14 2.11414 0.00018 -0.00014 0.00000 -0.00014 2.11399 a15 2.05547 -0.00019 0.00015 0.00000 0.00015 2.05563 a16 2.12258 -0.00010 0.00051 0.00000 0.00051 2.12309 a17 2.03794 0.00006 0.00009 0.00000 0.00009 2.03803 a18 2.04577 0.00065 -0.00114 0.00000 -0.00114 2.04462 a19 1.82008 -0.00740 -0.00252 0.00000 -0.00252 1.81756 a20 1.85019 -0.00077 0.00017 0.00000 0.00017 1.85037 a21 1.99730 0.00005 0.00090 0.00000 0.00090 1.99820 a22 1.98536 0.00063 -0.00147 0.00000 -0.00147 1.98389 a23 1.89399 0.00004 -0.00258 0.00000 -0.00258 1.89141 a24 1.92944 0.00024 0.00115 0.00000 0.00115 1.93059 a25 2.01741 -0.00100 0.00167 0.00000 0.00167 2.01909 a26 1.90940 0.00064 0.00131 0.00000 0.00131 1.91071 a27 1.98612 -0.00152 -0.00274 0.00000 -0.00274 1.98338 a28 1.94266 0.00014 0.00089 0.00000 0.00089 1.94355 a29 1.86678 0.00023 -0.00049 0.00000 -0.00049 1.86629 a30 2.00400 -0.00173 -0.00266 0.00000 -0.00266 2.00134 a31 1.96364 0.00064 0.00277 0.00000 0.00277 1.96641 a32 1.89668 -0.00031 -0.00028 0.00000 -0.00028 1.89641 a33 1.92765 0.00039 0.00041 0.00000 0.00041 1.92806 a34 2.02902 -0.00242 -0.00138 0.00000 -0.00138 2.02764 a35 1.89897 0.00048 -0.00013 0.00000 -0.00013 1.89885 a36 2.02389 0.00083 0.00641 0.00000 0.00641 2.03030 a37 1.93372 -0.00185 -0.00327 0.00000 -0.00327 1.93045 a38 1.89851 0.00002 -0.00005 0.00000 -0.00005 1.89846 a39 1.90274 0.00002 -0.00002 0.00000 -0.00002 1.90272 a40 1.90208 0.00005 -0.00002 0.00000 -0.00002 1.90206 d1 -0.01076 -0.00099 -0.00007 0.00000 -0.00007 -0.01083 d2 0.00799 -0.00008 -0.00055 0.00000 -0.00055 0.00745 d3 0.00062 -0.00053 -0.00009 0.00000 -0.00009 0.00052 d4 3.12513 0.00007 0.00000 0.00000 0.00000 3.12512 d6 5.69822 0.00174 0.00444 0.00000 0.00444 5.70265 d7 3.68353 -0.00313 0.00622 0.00000 0.00622 3.68975 d8 1.53022 0.00356 0.00742 0.00000 0.00742 1.53763 d10 3.20990 -0.00063 -0.02021 0.00000 -0.02021 3.18969 d11 1.18071 -0.00716 -0.02374 0.00000 -0.02374 1.15697 d12 5.30286 -0.00480 -0.03074 0.00000 -0.03074 5.27212 d13 3.12845 0.00007 -0.00045 0.00000 -0.00045 3.12799 d14 3.12653 -0.00064 0.00154 0.00000 0.00154 3.12807 d15 3.14442 -0.00001 0.00013 0.00000 0.00013 3.14455 d16 3.15046 0.00027 -0.00079 0.00000 -0.00079 3.14967 d17 3.15311 0.00033 0.00086 0.00000 0.00086 3.15397 d18 4.96461 0.01526 0.03756 0.00000 0.03756 5.00218 d19 3.30840 -0.00062 -0.00587 0.00000 -0.00587 3.30253 d20 1.26501 -0.00100 -0.00767 0.00000 -0.00767 1.25735 d21 5.33508 -0.00017 -0.00786 0.00000 -0.00786 5.32722 d22 3.16809 -0.00018 -0.00307 0.00000 -0.00307 3.16501 d23 1.12906 -0.00028 -0.00192 0.00000 -0.00192 1.12714 d24 5.26867 -0.00010 -0.00469 0.00000 -0.00469 5.26398 d25 3.19251 -0.00005 0.00126 0.00000 0.00126 3.19377 d26 1.10141 -0.00086 0.00221 0.00000 0.00221 1.10361 d27 5.25617 0.00031 0.00348 0.00000 0.00348 5.25965 d28 3.11929 0.00003 0.00098 0.00000 0.00098 3.12027 d29 1.05117 -0.00038 0.00339 0.00000 0.00339 1.05457 d30 5.16133 0.00038 0.00249 0.00000 0.00249 5.16382 d31 2.97787 0.00020 -0.00215 0.00000 -0.00215 2.97573 d32 0.93761 0.00044 -0.00244 0.00000 -0.00244 0.93517 d33 5.08333 0.00050 -0.00198 0.00000 -0.00198 5.08134 d34 2.98263 0.00039 0.00158 0.00000 0.00158 2.98422 d35 0.87344 0.00032 -0.00236 0.00000 -0.00236 0.87108 d36 5.02825 -0.00015 -0.00096 0.00000 -0.00096 5.02729 d37 0.07555 -0.00002 0.00141 0.00000 0.00141 0.07696 d38 4.26976 0.00002 0.00142 0.00000 0.00142 4.27118 d39 2.16064 0.00001 0.00137 0.00000 0.00137 2.16201 d5 6.93143 0.02394 0.03218 0.00000 0.03218 6.96361 d9 3.14159 -0.03097 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.023940 0.002500 NO RMS Force 0.003508 0.001667 NO Maximum Displacement 0.037563 0.010000 NO RMS Displacement 0.006482 0.006667 YES Predicted change in Energy=-1.398700D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.365175( 1) 3 3 N 2 1.341870( 2) 1 121.380( 42) 4 4 C 3 1.342506( 3) 2 119.161( 43) 1 -0.620( 82) 0 5 5 C 4 1.364962( 4) 3 121.611( 44) 2 0.427( 83) 0 6 6 C 1 1.403593( 5) 2 121.581( 45) 3 0.030( 84) 0 7 7 C 6 1.536463( 6) 1 120.980( 46) 2 179.056( 85) 0 8 8 Si 7 1.961434( 7) 6 117.310( 47) 1 398.986( 86) 0 9 9 C 8 1.895377( 8) 7 116.384( 48) 6 326.738( 87) 0 10 10 C 8 1.882209( 9) 7 107.936( 49) 6 211.407( 88) 0 11 11 C 8 1.881640( 10) 7 110.142( 50) 6 88.100( 89) 0 12 12 Si 7 1.951775( 11) 6 115.431( 51) 1 180.000( 90) 0 13 13 C 12 1.882194( 12) 7 112.776( 52) 6 182.756( 91) 0 14 14 C 12 1.891793( 13) 7 108.615( 53) 6 66.290( 92) 0 15 15 C 12 1.890604( 14) 7 112.491( 54) 6 302.070( 93) 0 16 16 C 3 1.495714( 15) 2 121.123( 55) 1 179.221( 94) 0 17 17 H 1 1.062151( 16) 2 117.779( 56) 3 179.225( 95) 0 18 18 H 2 1.068685( 17) 1 121.644( 57) 6 180.169( 96) 0 19 19 H 4 1.069556( 18) 3 116.771( 58) 2 180.463( 97) 0 20 20 H 5 1.061185( 19) 4 117.148( 59) 3 180.709( 98) 0 21 21 H 7 1.100111( 20) 6 104.139( 60) 1 286.604( 99) 0 22 22 H 9 1.089207( 21) 8 106.018( 61) 7 189.221(100) 0 23 23 H 9 1.085537( 22) 8 114.489( 62) 7 72.041(101) 0 24 24 H 9 1.088299( 23) 8 113.669( 63) 7 305.227(102) 0 25 25 H 10 1.088863( 24) 8 108.370( 64) 7 181.342(103) 0 26 26 H 10 1.089060( 25) 8 110.615( 65) 7 64.580(104) 0 27 27 H 10 1.080411( 26) 8 115.685( 66) 7 301.604(105) 0 28 28 H 11 1.088119( 27) 8 109.475( 67) 7 182.990(106) 0 29 29 H 11 1.085054( 28) 8 113.639( 68) 7 63.232(107) 0 30 30 H 11 1.088442( 29) 8 111.357( 69) 7 301.356(108) 0 31 31 H 13 1.089387( 30) 12 106.931( 70) 7 178.778(109) 0 32 32 H 13 1.083484( 31) 12 114.668( 71) 7 60.422(110) 0 33 33 H 13 1.086372( 32) 12 112.667( 72) 7 295.865(111) 0 34 34 H 14 1.088630( 33) 12 108.656( 73) 7 170.497(112) 0 35 35 H 14 1.088818( 34) 12 110.470( 74) 7 53.581(113) 0 36 36 H 14 1.085588( 35) 12 116.175( 75) 7 291.140(114) 0 37 37 H 15 1.088943( 36) 12 108.796( 76) 7 170.983(115) 0 38 38 H 15 1.083655( 37) 12 116.328( 77) 7 49.909(116) 0 39 39 H 15 1.086682( 38) 12 110.607( 78) 7 288.043(117) 0 40 40 H 16 1.077583( 39) 3 108.774( 79) 2 4.410(118) 0 41 41 H 16 1.079308( 40) 3 109.018( 80) 2 244.721(119) 0 42 42 H 16 1.079112( 41) 3 108.980( 81) 2 123.874(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.365175 3 7 0 1.145604 0.000000 2.063893 4 6 0 2.314499 -0.012695 1.403706 5 6 0 2.365776 -0.016938 0.039714 6 6 0 1.195717 -0.000627 -0.735074 7 6 0 1.179661 -0.022311 -2.271300 8 14 0 -0.193203 1.050518 -3.172137 9 6 0 -1.859130 1.206299 -2.281702 10 6 0 -0.645668 0.181689 -4.779347 11 6 0 0.432361 2.803446 -3.448692 12 14 0 2.933401 -0.020124 -3.127929 13 6 0 2.826793 0.036110 -5.006260 14 6 0 3.805651 -1.649073 -2.722241 15 6 0 3.978267 1.475718 -2.632856 16 6 0 1.138964 0.017411 3.559491 17 1 0 -0.939657 -0.012710 -0.495024 18 1 0 -0.909795 -0.002214 1.925850 19 1 0 3.203533 -0.019924 1.998278 20 1 0 3.327352 -0.038803 -0.408624 21 1 0 0.880328 -1.050700 -2.522419 22 1 0 -2.535328 1.682641 -2.990381 23 1 0 -1.840288 1.838127 -1.399189 24 1 0 -2.312458 0.248844 -2.032367 25 1 0 -1.390529 0.783967 -5.297099 26 1 0 -1.107095 -0.783730 -4.576605 27 1 0 0.169301 0.020662 -5.470131 28 1 0 -0.355521 3.402766 -3.900424 29 1 0 1.293810 2.859343 -4.106053 30 1 0 0.701331 3.281293 -2.508468 31 1 0 3.849286 0.055992 -5.381597 32 1 0 2.327134 0.910985 -5.404849 33 1 0 2.354757 -0.848006 -5.425457 34 1 0 4.704879 -1.723677 -3.331288 35 1 0 3.173946 -2.495475 -2.986965 36 1 0 4.110013 -1.784930 -1.689086 37 1 0 4.990116 1.337462 -3.010802 38 1 0 4.058210 1.675826 -1.570841 39 1 0 3.591549 2.381334 -3.092406 40 1 0 0.119672 -0.049836 3.902578 41 1 0 1.579664 0.941036 3.902429 42 1 0 1.700154 -0.829658 3.922839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365175 0.000000 3 N 2.360522 1.341870 0.000000 4 C 2.706927 2.314854 1.342506 0.000000 5 C 2.366170 2.711831 2.363558 1.364962 0.000000 6 C 1.403593 2.416772 2.799416 2.413752 1.403425 7 C 2.559473 3.823094 4.335385 3.846248 2.597631 8 Si 3.347144 4.661343 5.505634 5.325160 4.243091 9 C 3.180831 4.267462 5.419205 5.699768 4.973440 10 C 4.826184 6.181023 7.076129 6.857880 5.686088 11 C 4.465392 5.587447 6.225482 5.917674 4.884838 12 Si 4.288262 5.365933 5.491051 4.573709 3.218101 13 C 5.749322 6.970455 7.267377 6.430591 5.067269 14 C 4.961151 5.823177 5.718599 4.682383 3.516462 15 C 4.993624 5.829974 5.679892 4.612735 3.459881 16 C 3.737315 2.472360 1.495714 2.455646 3.727610 17 H 1.062151 2.084096 3.300990 3.767586 3.348410 18 H 2.129937 1.068685 2.060031 3.266315 3.779826 19 H 3.775730 3.265554 2.059071 1.069556 2.130216 20 H 3.352574 3.770828 3.297707 2.076317 1.061185 21 H 2.870809 4.122176 4.712601 4.306827 3.136837 22 H 4.266327 5.313194 6.475047 6.760398 6.007567 23 H 2.953490 3.795666 4.928205 5.342660 4.816917 24 H 3.088673 4.117363 5.366514 5.769205 5.123479 25 H 5.532398 6.850844 7.825010 7.698226 6.575169 26 H 4.773385 6.094640 7.055856 6.932959 5.827453 27 H 5.472789 6.837433 7.597046 7.200876 5.931636 28 H 5.188306 6.279470 7.028889 6.850415 5.884261 29 H 5.168120 6.307466 6.801915 6.296654 5.158439 30 H 4.189411 5.124828 5.645419 5.362628 4.487977 31 H 6.616776 7.767823 7.921386 6.957056 5.621097 32 H 5.954648 7.216555 7.616299 6.870936 5.523206 33 H 5.974913 7.237174 7.633579 6.880177 5.528010 34 H 6.017012 6.867584 6.689356 5.573289 4.443874 35 H 5.022279 5.936536 5.987716 5.116721 3.994631 36 H 4.788653 5.422794 5.104758 3.991247 3.026039 37 H 5.979548 6.770468 6.505506 5.335704 4.245846 38 H 4.663154 5.281823 4.950047 3.839215 2.885078 39 H 5.304050 6.200000 6.183916 5.251405 4.130909 40 H 3.904730 2.540712 2.106129 3.326109 4.468532 41 H 4.313912 3.133456 2.110490 2.773662 4.056630 42 H 4.355172 3.181274 2.109867 2.718618 4.022714 6 7 8 9 10 6 C 0.000000 7 C 1.536463 0.000000 8 Si 2.995544 1.961434 0.000000 9 C 3.630540 3.277780 1.895377 0.000000 10 C 4.447480 3.108656 1.882209 2.959822 0.000000 11 C 3.976087 3.151129 1.881640 3.027156 3.131517 12 Si 2.957310 1.951775 3.305129 5.018821 3.946853 13 C 4.572175 3.193190 3.676058 5.545307 3.482911 14 C 3.671234 3.121783 4.845723 6.359007 5.234274 15 C 3.677466 3.194841 4.227621 5.854151 5.259535 16 C 4.294978 5.831069 6.939510 6.672448 8.529251 17 H 2.148859 2.765277 2.975665 2.350241 4.298796 18 H 3.393185 4.688529 5.254639 4.479424 6.712917 19 H 3.391595 4.724973 6.278285 6.741840 7.797000 20 H 2.156825 2.842958 4.606293 5.653167 5.910730 21 H 2.096837 1.100111 2.447390 3.557614 2.990179 22 H 4.673382 4.150311 2.432728 1.089207 3.004010 23 H 3.611010 3.652657 2.544909 1.085537 3.949224 24 H 3.748666 3.510770 2.536336 1.088299 3.213813 25 H 5.302483 4.051100 2.453589 3.080676 1.088863 26 H 4.546818 3.335182 2.484390 3.129273 1.089060 27 H 4.845074 3.354876 2.544167 3.960599 1.080411 28 H 4.899884 4.091697 2.467756 3.115375 3.351422 29 H 4.421827 3.418082 2.520963 4.000230 3.374127 30 H 3.763024 3.346469 2.493393 3.303480 4.071713 31 H 5.351150 4.099631 4.713015 6.596860 4.536862 32 H 4.890597 3.465092 3.369951 5.231258 3.124209 33 H 4.905213 3.465737 3.895375 5.644485 3.237326 34 H 4.692914 4.055291 5.631402 7.264475 5.861369 35 H 3.899829 3.256668 4.893470 6.287478 4.996928 36 H 3.547816 3.468828 5.362544 6.702933 6.002817 37 H 4.622433 4.112836 5.193762 6.889191 6.018773 38 H 3.420946 3.414727 4.585812 5.978352 5.886716 39 H 4.119558 3.502703 4.012701 5.634522 5.063419 40 H 4.761104 6.264272 7.166608 6.613536 8.718668 41 H 4.747692 6.261228 7.294144 7.080900 8.994551 42 H 4.757931 6.268181 7.580142 7.437066 9.069385 11 12 13 14 15 11 C 0.000000 12 Si 3.785583 0.000000 13 C 3.977119 1.882194 0.000000 14 C 5.633095 1.891793 3.002458 0.000000 15 C 3.873229 1.890604 3.005232 3.130832 0.000000 16 C 7.574689 6.924089 8.730476 7.024852 6.966596 17 H 4.305500 4.683250 5.877056 5.491460 5.565224 18 H 6.209575 6.349107 7.875133 6.822927 6.845380 19 H 6.732036 5.133320 7.014887 5.029908 4.927936 20 H 5.069652 2.747757 4.625411 2.859119 2.768514 21 H 3.989123 2.375677 3.337566 2.992574 3.999026 22 H 3.205219 5.729339 5.960468 7.168001 6.526680 23 H 3.208931 5.406454 6.167647 6.766659 5.958931 24 H 4.008241 5.365784 5.941481 6.442770 6.437315 25 H 3.289047 4.903899 4.292980 6.288869 6.033297 26 H 4.063243 4.359744 4.041314 5.321895 5.894419 27 H 3.449536 3.623233 2.697717 4.854066 4.967448 28 H 1.088119 4.809359 4.762811 6.650155 4.909375 29 H 1.085054 3.454897 3.336324 5.343230 3.360213 30 H 1.088442 4.033017 4.613867 5.830182 3.743512 31 H 4.791659 2.433856 1.089387 3.159324 3.096424 32 H 3.316342 2.533552 1.083484 3.992029 3.275532 33 H 4.575621 2.509752 1.086372 3.170833 3.979209 34 H 6.225997 2.466086 3.070763 1.088630 3.354386 35 H 5.983982 2.491003 3.256837 1.088818 4.067272 36 H 6.137959 2.563050 3.995809 1.085588 3.397041 37 H 4.807701 2.467151 3.217972 3.225774 1.088943 38 H 4.236111 2.562414 4.000895 3.527671 1.083655 39 H 3.207115 2.490265 3.122142 4.053029 1.086682 40 H 7.891779 7.572713 9.311460 7.748046 7.741315 41 H 7.669672 7.223737 9.040961 7.453183 6.982057 42 H 8.315421 7.203443 9.041443 7.018664 7.313118 16 17 18 19 20 16 C 0.000000 17 H 4.556387 0.000000 18 H 2.620416 2.421081 0.000000 19 H 2.588673 4.835559 4.114004 0.000000 20 H 4.531903 4.267963 4.837822 2.410159 0.000000 21 H 6.180404 2.915493 4.908255 5.186182 3.388214 22 H 7.692479 3.412798 5.445220 7.792302 6.633239 23 H 6.064607 2.248166 3.912616 6.358874 5.586465 24 H 6.575314 2.077599 4.206897 6.836995 5.875946 25 H 9.242571 4.888548 7.281496 8.658763 6.843430 26 H 8.478365 4.157140 6.552222 7.898988 6.131175 27 H 9.081538 5.097312 7.474323 8.061349 5.966211 28 H 8.327332 4.858338 6.771010 7.692618 6.131935 29 H 8.176865 5.126071 7.030522 7.014277 5.119133 30 H 6.903954 4.194909 5.748071 6.121259 4.725291 31 H 9.342933 6.842316 8.720724 7.408462 5.001186 32 H 9.086782 5.969214 8.065407 7.512719 5.183126 33 H 9.108040 5.988327 8.087916 7.517845 5.173912 34 H 7.951728 6.544661 7.881973 5.793193 3.643946 35 H 7.301496 5.412543 6.857773 5.566137 3.564633 36 H 6.294691 5.483222 6.437726 4.187315 2.302412 37 H 7.729338 6.581361 7.808599 5.488648 3.380861 38 H 6.131285 5.383978 6.302678 4.042852 2.196556 39 H 7.473355 5.745404 7.150265 5.641955 3.623472 40 H 1.077583 4.523545 2.229242 3.624562 5.373620 41 H 1.079308 5.156957 3.315718 2.680706 4.753912 42 H 1.079112 5.210904 3.388873 2.572889 4.694124 21 22 23 24 25 21 H 0.000000 22 H 4.399642 0.000000 23 H 4.124163 1.743314 0.000000 24 H 3.481788 1.738745 1.774733 0.000000 25 H 4.027610 2.727476 4.062909 3.434353 0.000000 26 H 2.870680 3.261739 4.184217 2.998709 1.748462 27 H 3.215957 4.028195 4.890214 4.246106 1.745178 28 H 4.822819 2.922082 3.302848 4.155293 3.143254 29 H 4.238785 4.158323 4.265275 4.911217 3.596033 30 H 4.335712 3.641962 3.126189 4.301784 4.288237 31 H 4.267830 7.009079 7.169855 7.015812 5.290817 32 H 3.774898 5.483488 5.854256 5.773896 3.721393 33 H 3.262308 6.020524 6.405041 5.873588 4.087417 34 H 3.966656 8.008734 7.697965 7.404124 6.877985 35 H 2.750248 7.074778 6.814960 6.208315 6.076668 36 H 3.415319 7.607758 6.972566 6.745533 7.062079 37 H 4.778305 7.533384 7.035793 7.447819 6.800451 38 H 4.293994 6.744619 5.903227 6.544822 6.661018 39 H 4.410721 6.167430 5.715497 6.366199 5.677442 40 H 6.546825 7.587054 5.959412 6.420907 9.360020 41 H 6.762748 8.061883 6.372441 7.130887 9.668404 42 H 6.500949 8.487848 6.926457 7.261454 9.857148 26 27 28 29 30 26 H 0.000000 27 H 1.753460 0.000000 28 H 4.306835 3.765374 0.000000 29 H 4.388365 3.344150 1.748681 0.000000 30 H 4.906324 4.436915 1.751923 1.755378 0.000000 31 H 5.091057 3.681219 5.574511 4.002030 5.344816 32 H 3.918160 2.335204 3.958397 2.559439 4.080517 33 H 3.564983 2.352190 5.266915 4.075644 5.319188 34 H 6.017754 5.309315 7.225786 5.765390 6.461823 35 H 4.876919 4.639499 6.934031 5.784578 6.301891 36 H 6.046353 5.752015 7.193275 5.944914 6.160935 37 H 6.642829 5.569786 5.799375 4.144680 4.735451 38 H 6.462539 5.750447 5.281127 3.933182 3.837357 39 H 5.856427 4.789376 4.156390 2.556477 3.082899 40 H 8.598843 9.373105 8.545942 8.601168 7.248190 41 H 9.060216 9.522662 8.407710 8.239988 6.880979 42 H 8.951163 9.554813 9.129221 8.845166 7.698005 31 32 33 34 35 31 H 0.000000 32 H 1.745995 0.000000 33 H 1.747212 1.759329 0.000000 34 H 2.846582 4.110324 3.267325 0.000000 35 H 3.563752 4.262302 3.054745 1.748709 0.000000 36 H 4.134200 4.924785 4.233110 1.747697 1.750881 37 H 2.926487 3.606219 4.189504 3.091058 4.241514 38 H 4.146007 4.275654 4.912183 3.882521 4.493003 39 H 3.273231 3.017957 4.171501 4.260010 4.895791 40 H 10.005854 9.613753 9.625223 8.726665 7.923102 41 H 9.598314 9.337293 9.529475 8.318313 7.862258 42 H 9.590395 9.509401 9.371205 7.902532 7.258954 36 37 38 39 40 36 H 0.000000 37 H 3.502977 0.000000 38 H 3.463163 1.748263 0.000000 39 H 4.426722 1.747089 1.740883 0.000000 40 H 7.085201 8.569752 6.960482 8.178894 0.000000 41 H 6.715549 7.718880 6.053082 7.419559 1.764484 42 H 6.181721 7.974688 6.482161 7.943646 1.762513 41 42 41 H 0.000000 42 H 1.774906 0.000000 Interatomic angles: C1-C2-N3=121.3795 C2-N3-C4=119.1614 N3-C4-C5=121.6108 C2-C1-C6=121.5814 C1-C6-C7=120.9795 C6-C7-Si8=117.3096 C7-Si8-C9=116.3841 C7-Si8-C10=107.9358 C9-Si8-C10=103.1678 C7-Si8-C11=110.1423 C9-Si8-C11=106.5403 C10-Si8-C11=112.6092 C6-C7-Si12=115.431 Si8-C7-Si12=115.2598 C7-Si12-C13=112.7764 C7-Si12-C14=108.6148 C13-Si12-C14=105.4173 C7-Si12-C15=112.4914 C13-Si12-C15=105.604 C14-Si12-C15=111.734 C2-N3-C16=121.1228 C4-N3-C16=119.7156 C2-C1-H17=117.7787 C6-C1-H17=120.635 C1-C2-H18=121.644 N3-C2-H18=116.9763 N3-C4-H19=116.7706 C5-C4-H19=121.6186 C4-C5-H20=117.1481 C6-C7-H21=104.1386 Si8-C7-H21=102.4753 Si12-C7-H21= 98.3574 Si8-C9-H22=106.0181 Si8-C9-H23=114.4886 H22-C9-H23=106.5697 Si8-C9-H24=113.6685 H22-C9-H24=105.9748 H23-C9-H24=109.4533 Si8-C10-H25=108.3696 Si8-C10-H26=110.6148 H25-C10-H26=106.7988 Si8-C10-H27=115.6851 H25-C10-H27=107.123 H26-C10-H27=107.8487 Si8-C11-H28=109.4754 Si8-C11-H29=113.6394 H28-C11-H29=107.1561 Si8-C11-H30=111.3573 H28-C11-H30=107.202 H29-C11-H30=107.7297 Si12-C13-H31=106.9307 Si12-C13-H32=114.6684 H31-C13-H32=106.9392 Si12-C13-H33=112.6669 H31-C13-H33=106.8419 H32-C13-H33=108.3491 Si12-C14-H34=108.656 Si12-C14-H35=110.4697 H34-C14-H35=106.8544 Si12-C14-H36=116.1751 H34-C14-H36=106.9944 H35-C14-H36=107.2634 Si12-C15-H37=108.7958 Si12-C15-H38=116.3277 H37-C15-H38=107.16 Si12-C15-H39=110.6067 H37-C15-H39=106.8405 H38-C15-H39=106.6671 N3-C16-H40=108.7738 N3-C16-H41=109.0179 H40-C16-H41=109.7837 N3-C16-H42=108.98 H40-C16-H42=109.6167 H41-C16-H42=110.6349 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.745411 1.126720 -0.525903 2 6 0 -3.102292 1.105683 -0.377123 3 7 0 -3.744975 -0.004785 0.015860 4 6 0 -3.037230 -1.120222 0.255067 5 6 0 -1.679633 -1.149613 0.116547 6 6 0 -0.960810 -0.009934 -0.275916 7 6 0 0.563180 0.023084 -0.468482 8 14 0 1.504142 1.655011 0.077988 9 6 0 0.559438 3.284054 -0.136971 10 6 0 2.993942 1.871003 -1.051860 11 6 0 1.983210 1.549267 1.894546 12 14 0 1.494106 -1.646573 -0.074725 13 6 0 3.361849 -1.499558 -0.255222 14 6 0 0.966844 -2.945926 -1.344590 15 6 0 1.199389 -2.238645 1.696427 16 6 0 -5.230039 -0.016585 0.193641 17 1 0 -1.297150 2.032797 -0.851864 18 1 0 -3.700912 1.969764 -0.569752 19 1 0 -3.588724 -1.984818 0.558840 20 1 0 -1.192742 -2.071869 0.312749 21 1 0 0.696039 0.026536 -1.560535 22 1 0 1.281044 4.077364 0.053592 23 1 0 -0.253455 3.429162 0.567684 24 1 0 0.195040 3.447468 -1.149347 25 1 0 3.535315 2.762522 -0.739236 26 1 0 2.674689 2.040681 -2.079157 27 1 0 3.701212 1.054276 -1.055497 28 1 0 2.456723 2.480237 2.199641 29 1 0 2.681130 0.748105 2.114523 30 1 0 1.108811 1.410293 2.527647 31 1 0 3.783125 -2.469733 0.005644 32 1 0 3.823224 -0.768977 0.398477 33 1 0 3.668435 -1.287364 -1.275605 34 1 0 1.605356 -3.820612 -1.233500 35 1 0 1.116463 -2.572287 -2.356289 36 1 0 -0.059908 -3.292027 -1.277534 37 1 0 1.606908 -3.242813 1.803075 38 1 0 0.167523 -2.275758 2.025339 39 1 0 1.729546 -1.606938 2.404069 40 1 0 -5.623869 0.937761 -0.115078 41 1 0 -5.458281 -0.186469 1.234770 42 1 0 -5.650816 -0.797908 -0.420332 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5486794 0.2994576 0.2241094 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1412.4281844765 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65692365 A.U. after 11 cycles Convg = 0.6873D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000354995 -0.003531315 0.000431017 2 6 -0.000139395 -0.000236500 -0.000745958 3 7 0.000003908 0.000299102 0.000293864 4 6 0.000318947 -0.000022247 -0.000468141 5 6 0.000693946 0.001045044 -0.000040391 6 6 -0.002346778 0.003746824 -0.002538192 7 6 0.001900483 -0.007698470 0.001401351 8 14 0.002892619 0.001633257 -0.001411792 9 6 0.000826406 -0.000184744 0.000206631 10 6 -0.000125047 0.000024761 0.000288883 11 6 -0.000154220 -0.000425833 0.000209405 12 14 0.001116575 0.006268182 -0.000596406 13 6 -0.000555258 -0.002204254 0.000388170 14 6 -0.000766402 0.000719380 0.000597264 15 6 -0.000208983 -0.000393407 0.000346292 16 6 0.000103968 -0.000064544 -0.000085103 17 1 0.000051345 -0.000438045 0.000121376 18 1 0.000006743 0.000049543 -0.000074377 19 1 0.000016379 -0.000186757 -0.000037266 20 1 0.001893154 0.000339302 -0.001779253 21 1 -0.005858167 0.000154977 0.002245207 22 1 0.000356462 0.000421657 -0.000126734 23 1 0.000132488 -0.000410454 0.000700347 24 1 -0.000142687 0.000532146 -0.000009507 25 1 -0.000103429 -0.000066677 0.000028988 26 1 0.000151690 -0.000127768 -0.000068264 27 1 0.001088802 -0.000065201 -0.000291486 28 1 0.000109234 0.000215396 -0.000010594 29 1 0.000729906 -0.000509714 -0.000227818 30 1 0.000162634 0.000040459 -0.000012726 31 1 -0.000051690 -0.000061274 -0.000065395 32 1 -0.000610763 0.000877563 0.000307246 33 1 -0.000403207 0.000111551 -0.000345111 34 1 0.000046929 -0.000009020 0.000204802 35 1 0.000083026 -0.000113412 -0.000163919 36 1 -0.000361380 0.000774319 0.000686618 37 1 0.000013443 0.000020116 -0.000095288 38 1 0.000087807 -0.000513082 0.001440409 39 1 -0.000588604 -0.000028374 -0.000754228 40 1 -0.000004068 0.000006241 0.000010475 41 1 -0.000011006 -0.000003236 0.000012939 42 1 -0.000000815 0.000014507 0.000026668 ------------------------------------------------------------------- Cartesian Forces: Max 0.007698470 RMS 0.001335243 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.002887( 1) 3 N 2 0.001498( 2) 1 -0.005380( 42) 4 C 3 0.003677( 3) 2 0.003290( 43) 1 0.006514( 82) 0 5 C 4 0.001911( 4) 3 0.004828( 44) 2 0.003062( 83) 0 6 C 1 -0.003420( 5) 2 -0.012862( 45) 3 0.007087( 84) 0 7 C 6 -0.004855( 6) 1 0.010950( 46) 2 0.003481( 85) 0 8 Si 7 -0.003225( 7) 6 0.009528( 47) 1 0.020598( 86) 0 9 C 8 -0.000639( 8) 7 -0.002100( 48) 6 0.002649( 87) 0 10 C 8 -0.000099( 9) 7 -0.003662( 49) 6 -0.003043( 88) 0 11 C 8 -0.000345( 10) 7 -0.004329( 50) 6 0.002674( 89) 0 12 Si 7 -0.002825( 11) 6 -0.003557( 51) 1 -0.018694( 90) 0 13 C 12 -0.000231( 12) 7 -0.006689( 52) 6 -0.002307( 91) 0 14 C 12 -0.001357( 13) 7 -0.004768( 53) 6 -0.005894( 92) 0 15 C 12 -0.000863( 14) 7 -0.003540( 54) 6 0.002922( 93) 0 16 C 3 -0.000036( 15) 2 0.000220( 55) 1 0.000092( 94) 0 17 H 1 -0.000097( 16) 2 -0.000173( 56) 3 -0.000779( 95) 0 18 H 2 -0.000045( 17) 1 -0.000121( 57) 6 -0.000085( 96) 0 19 H 4 -0.000006( 18) 3 0.000084( 58) 2 0.000337( 97) 0 20 H 5 0.002460( 19) 4 0.001635( 59) 3 -0.000686( 98) 0 21 H 7 0.000937( 20) 6 -0.005177( 60) 1 0.011458( 99) 0 22 H 9 0.000046( 21) 8 -0.000751( 61) 7 -0.000852( 100) 0 23 H 9 0.000333( 22) 8 0.000092( 62) 7 -0.001402( 101) 0 24 H 9 -0.000411( 23) 8 0.000740( 63) 7 -0.000136( 102) 0 25 H 10 0.000020( 24) 8 0.000053( 64) 7 -0.000238( 103) 0 26 H 10 0.000036( 25) 8 0.000150( 65) 7 -0.000372( 104) 0 27 H 10 0.001017( 26) 8 -0.000960( 66) 7 0.000251( 105) 0 28 H 11 0.000044( 27) 8 0.000488( 67) 7 0.000021( 106) 0 29 H 11 0.000691( 28) 8 -0.001065( 68) 7 -0.000584( 107) 0 30 H 11 0.000047( 29) 8 0.000169( 69) 7 0.000266( 108) 0 31 H 13 -0.000027( 30) 12 0.000160( 70) 7 0.000124( 109) 0 32 H 13 0.000877( 31) 12 -0.001379( 71) 7 -0.000225( 110) 0 33 H 13 0.000218( 32) 12 0.000638( 72) 7 0.000734( 111) 0 34 H 14 -0.000075( 33) 12 0.000211( 73) 7 0.000326( 112) 0 35 H 14 0.000080( 34) 12 0.000160( 74) 7 0.000356( 113) 0 36 H 14 0.000455( 35) 12 -0.002027( 75) 7 0.000245( 114) 0 37 H 15 0.000043( 36) 12 -0.000034( 76) 7 0.000169( 115) 0 38 H 15 0.001323( 37) 12 -0.001296( 77) 7 0.000808( 116) 0 39 H 15 0.000505( 38) 12 -0.001586( 78) 7 -0.000489( 117) 0 40 H 16 0.000007( 39) 3 0.000018( 79) 2 -0.000012( 118) 0 41 H 16 -0.000003( 40) 3 0.000030( 80) 2 0.000016( 119) 0 42 H 16 -0.000003( 41) 3 0.000060( 81) 2 0.000014( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.020598244 RMS 0.003879568 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 5 out of a maximum of 130 on scan point 8 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 4 5 Maximum step size ( 0.071) exceeded in linear search. -- Step size scaled by 0.570 Quartic linear search produced a step of 1.00000. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57981 -0.00289 -0.00049 0.00000 -0.00049 2.57931 r2 2.53577 0.00150 0.00053 0.00000 0.00053 2.53630 r3 2.53697 0.00368 -0.00084 0.00000 -0.00084 2.53613 r4 2.57940 0.00191 0.00082 0.00000 0.00082 2.58022 r5 2.65241 -0.00342 0.00104 0.00000 0.00104 2.65344 r6 2.90349 -0.00485 0.00179 0.00000 0.00179 2.90528 r7 3.70657 -0.00322 0.00089 0.00000 0.00089 3.70746 r8 3.58174 -0.00064 0.00031 0.00000 0.00031 3.58206 r9 3.55686 -0.00010 0.00005 0.00000 0.00005 3.55691 r10 3.55578 -0.00035 -0.00055 0.00000 -0.00055 3.55523 r11 3.68832 -0.00283 -0.00137 0.00000 -0.00137 3.68695 r12 3.55683 -0.00023 0.00000 0.00000 0.00000 3.55683 r13 3.57497 -0.00136 -0.00072 0.00000 -0.00072 3.57425 r14 3.57272 -0.00086 0.00179 0.00000 0.00179 3.57451 r15 2.82649 -0.00004 0.00008 0.00000 0.00008 2.82657 r16 2.00718 -0.00010 0.00030 0.00000 0.00030 2.00748 r17 2.01952 -0.00004 -0.00002 0.00000 -0.00002 2.01950 r18 2.02117 -0.00001 0.00002 0.00000 0.00002 2.02119 r19 2.00535 0.00246 -0.00086 0.00000 -0.00086 2.00449 r20 2.07891 0.00094 0.00094 0.00000 0.00094 2.07985 r21 2.05830 0.00005 -0.00008 0.00000 -0.00008 2.05822 r22 2.05137 0.00033 -0.00032 0.00000 -0.00032 2.05105 r23 2.05659 -0.00041 0.00022 0.00000 0.00022 2.05681 r24 2.05765 0.00002 0.00010 0.00000 0.00010 2.05775 r25 2.05803 0.00004 -0.00006 0.00000 -0.00006 2.05797 r26 2.04168 0.00102 -0.00053 0.00000 -0.00053 2.04115 r27 2.05625 0.00004 -0.00007 0.00000 -0.00007 2.05618 r28 2.05046 0.00069 0.00050 0.00000 0.00050 2.05096 r29 2.05686 0.00005 -0.00009 0.00000 -0.00009 2.05677 r30 2.05864 -0.00003 -0.00001 0.00000 -0.00001 2.05863 r31 2.04749 0.00088 0.00013 0.00000 0.00013 2.04762 r32 2.05295 0.00022 -0.00006 0.00000 -0.00006 2.05289 r33 2.05721 -0.00008 -0.00006 0.00000 -0.00006 2.05715 r34 2.05757 0.00008 -0.00005 0.00000 -0.00005 2.05752 r35 2.05146 0.00046 0.00010 0.00000 0.00010 2.05157 r36 2.05780 0.00004 0.00001 0.00000 0.00001 2.05782 r37 2.04781 0.00132 -0.00089 0.00000 -0.00089 2.04692 r38 2.05353 0.00050 0.00031 0.00000 0.00031 2.05384 r39 2.03634 0.00001 -0.00001 0.00000 -0.00001 2.03633 r40 2.03960 0.00000 -0.00001 0.00000 -0.00001 2.03958 r41 2.03923 0.00000 0.00000 0.00000 0.00000 2.03923 a1 2.11847 -0.00538 -0.00054 0.00000 -0.00054 2.11793 a2 2.07976 0.00329 -0.00015 0.00000 -0.00015 2.07961 a3 2.12251 0.00483 0.00050 0.00000 0.00050 2.12301 a4 2.12200 -0.01286 0.00066 0.00000 0.00066 2.12265 a5 2.11149 0.01095 -0.00585 0.00000 -0.00585 2.10564 a6 2.04744 0.00953 -0.00327 0.00000 -0.00327 2.04417 a7 2.03129 -0.00210 -0.00151 0.00000 -0.00151 2.02978 a8 1.88383 -0.00366 0.00444 0.00000 0.00444 1.88828 a9 1.92235 -0.00433 -0.00221 0.00000 -0.00221 1.92014 a10 2.01465 -0.00356 0.00627 0.00000 0.00627 2.02092 a11 1.96832 -0.00669 -0.00181 0.00000 -0.00181 1.96651 a12 1.89569 -0.00477 -0.00362 0.00000 -0.00362 1.89207 a13 1.96334 -0.00354 0.00764 0.00000 0.00764 1.97098 a14 2.11399 0.00022 -0.00014 0.00000 -0.00014 2.11385 a15 2.05563 -0.00017 0.00015 0.00000 0.00015 2.05578 a16 2.12309 -0.00012 0.00051 0.00000 0.00051 2.12360 a17 2.03803 0.00008 0.00009 0.00000 0.00009 2.03812 a18 2.04462 0.00163 -0.00114 0.00000 -0.00114 2.04348 a19 1.81756 -0.00518 -0.00252 0.00000 -0.00252 1.81504 a20 1.85037 -0.00075 0.00017 0.00000 0.00017 1.85054 a21 1.99820 0.00009 0.00090 0.00000 0.00090 1.99911 a22 1.98389 0.00074 -0.00147 0.00000 -0.00147 1.98242 a23 1.89141 0.00005 -0.00258 0.00000 -0.00258 1.88883 a24 1.93059 0.00015 0.00115 0.00000 0.00115 1.93174 a25 2.01909 -0.00096 0.00167 0.00000 0.00167 2.02076 a26 1.91071 0.00049 0.00131 0.00000 0.00131 1.91202 a27 1.98338 -0.00107 -0.00274 0.00000 -0.00274 1.98064 a28 1.94355 0.00017 0.00089 0.00000 0.00089 1.94444 a29 1.86629 0.00016 -0.00049 0.00000 -0.00049 1.86581 a30 2.00134 -0.00138 -0.00266 0.00000 -0.00266 1.99869 a31 1.96641 0.00064 0.00277 0.00000 0.00277 1.96918 a32 1.89641 0.00021 -0.00028 0.00000 -0.00028 1.89613 a33 1.92806 0.00016 0.00041 0.00000 0.00041 1.92847 a34 2.02764 -0.00203 -0.00138 0.00000 -0.00138 2.02626 a35 1.89885 -0.00003 -0.00013 0.00000 -0.00013 1.89872 a36 2.03030 -0.00130 0.00641 0.00000 0.00641 2.03671 a37 1.93045 -0.00159 -0.00327 0.00000 -0.00327 1.92718 a38 1.89846 0.00002 -0.00005 0.00000 -0.00005 1.89841 a39 1.90272 0.00003 -0.00002 0.00000 -0.00002 1.90270 a40 1.90206 0.00006 -0.00002 0.00000 -0.00002 1.90204 d1 -0.01083 0.00651 -0.00007 0.00000 -0.00007 -0.01090 d2 0.00745 0.00306 -0.00055 0.00000 -0.00055 0.00690 d3 0.00052 0.00709 -0.00009 0.00000 -0.00009 0.00043 d4 3.12512 0.00348 0.00000 0.00000 0.00000 3.12512 d6 5.70265 0.00265 0.00444 0.00000 0.00444 5.70709 d7 3.68975 -0.00304 0.00622 0.00000 0.00622 3.69597 d8 1.53763 0.00267 0.00742 0.00000 0.00742 1.54505 d10 3.18969 -0.00231 -0.02021 0.00000 -0.02021 3.16948 d11 1.15697 -0.00589 -0.02374 0.00000 -0.02374 1.13323 d12 5.27212 0.00292 -0.03074 0.00000 -0.03074 5.24138 d13 3.12799 0.00009 -0.00045 0.00000 -0.00045 3.12754 d14 3.12807 -0.00078 0.00154 0.00000 0.00154 3.12960 d15 3.14455 -0.00009 0.00013 0.00000 0.00013 3.14468 d16 3.14967 0.00034 -0.00079 0.00000 -0.00079 3.14888 d17 3.15397 -0.00069 0.00086 0.00000 0.00086 3.15482 d18 5.00218 0.01146 0.03756 0.00000 0.03756 5.03974 d19 3.30253 -0.00085 -0.00587 0.00000 -0.00587 3.29666 d20 1.25735 -0.00140 -0.00767 0.00000 -0.00767 1.24968 d21 5.32722 -0.00014 -0.00786 0.00000 -0.00786 5.31935 d22 3.16501 -0.00024 -0.00307 0.00000 -0.00307 3.16194 d23 1.12714 -0.00037 -0.00192 0.00000 -0.00192 1.12522 d24 5.26398 0.00025 -0.00469 0.00000 -0.00469 5.25929 d25 3.19377 0.00002 0.00126 0.00000 0.00126 3.19503 d26 1.10361 -0.00058 0.00221 0.00000 0.00221 1.10582 d27 5.25965 0.00027 0.00348 0.00000 0.00348 5.26313 d28 3.12027 0.00012 0.00098 0.00000 0.00098 3.12125 d29 1.05457 -0.00022 0.00339 0.00000 0.00339 1.05796 d30 5.16382 0.00073 0.00249 0.00000 0.00249 5.16631 d31 2.97573 0.00033 -0.00215 0.00000 -0.00215 2.97358 d32 0.93517 0.00036 -0.00244 0.00000 -0.00244 0.93273 d33 5.08134 0.00024 -0.00198 0.00000 -0.00198 5.07936 d34 2.98422 0.00017 0.00158 0.00000 0.00158 2.98580 d35 0.87108 0.00081 -0.00236 0.00000 -0.00236 0.86872 d36 5.02729 -0.00049 -0.00096 0.00000 -0.00096 5.02634 d37 0.07696 -0.00001 0.00141 0.00000 0.00141 0.07837 d38 4.27118 0.00002 0.00142 0.00000 0.00142 4.27259 d39 2.16201 0.00001 0.00137 0.00000 0.00137 2.16339 d5 6.96361 0.02060 0.03218 0.00000 0.03218 6.99579 d9 3.14159 -0.01869 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.020598 0.002500 NO RMS Force 0.003499 0.001667 NO Maximum Displacement 0.037563 0.010000 NO RMS Displacement 0.006482 0.006667 YES Predicted change in Energy=-7.673343D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.364915( 1) 3 3 N 2 1.342150( 2) 1 121.348( 42) 4 4 C 3 1.342063( 3) 2 119.153( 43) 1 -0.625( 82) 0 5 5 C 4 1.365394( 4) 3 121.639( 44) 2 0.395( 83) 0 6 6 C 1 1.404143( 5) 2 121.619( 45) 3 0.025( 84) 0 7 7 C 6 1.537409( 6) 1 120.645( 46) 2 179.056( 85) 0 8 8 Si 7 1.961904( 7) 6 117.122( 47) 1 400.829( 86) 0 9 9 C 8 1.895543( 8) 7 116.298( 48) 6 326.992( 87) 0 10 10 C 8 1.882234( 9) 7 108.190( 49) 6 211.763( 88) 0 11 11 C 8 1.881349( 10) 7 110.016( 50) 6 88.525( 89) 0 12 12 Si 7 1.951048( 11) 6 115.790( 51) 1 180.000( 90) 0 13 13 C 12 1.882194( 12) 7 112.673( 52) 6 181.598( 91) 0 14 14 C 12 1.891413( 13) 7 108.407( 53) 6 64.929( 92) 0 15 15 C 12 1.891551( 14) 7 112.929( 54) 6 300.309( 93) 0 16 16 C 3 1.495758( 15) 2 121.115( 55) 1 179.195( 94) 0 17 17 H 1 1.062312( 16) 2 117.787( 56) 3 179.313( 95) 0 18 18 H 2 1.068675( 17) 1 121.673( 57) 6 180.177( 96) 0 19 19 H 4 1.069566( 18) 3 116.776( 58) 2 180.417( 97) 0 20 20 H 5 1.060731( 19) 4 117.083( 59) 3 180.758( 98) 0 21 21 H 7 1.100608( 20) 6 103.994( 60) 1 288.756( 99) 0 22 22 H 9 1.089164( 21) 8 106.028( 61) 7 188.885(100) 0 23 23 H 9 1.085367( 22) 8 114.540( 62) 7 71.601(101) 0 24 24 H 9 1.088416( 23) 8 113.584( 63) 7 304.777(102) 0 25 25 H 10 1.088914( 24) 8 108.222( 64) 7 181.166(103) 0 26 26 H 10 1.089028( 25) 8 110.681( 65) 7 64.471(104) 0 27 27 H 10 1.080130( 26) 8 115.781( 66) 7 301.335(105) 0 28 28 H 11 1.088085( 27) 8 109.550( 67) 7 183.062(106) 0 29 29 H 11 1.085319( 28) 8 113.482( 68) 7 63.359(107) 0 30 30 H 11 1.088394( 29) 8 111.408( 69) 7 301.555(108) 0 31 31 H 13 1.089383( 30) 12 106.903( 70) 7 178.835(109) 0 32 32 H 13 1.083552( 31) 12 114.516( 71) 7 60.617(110) 0 33 33 H 13 1.086342( 32) 12 112.825( 72) 7 296.008(111) 0 34 34 H 14 1.088598( 33) 12 108.640( 73) 7 170.374(112) 0 35 35 H 14 1.088794( 34) 12 110.493( 74) 7 53.441(113) 0 36 36 H 14 1.085642( 35) 12 116.096( 75) 7 291.026(114) 0 37 37 H 15 1.088949( 36) 12 108.789( 76) 7 171.074(115) 0 38 38 H 15 1.083185( 37) 12 116.695( 77) 7 49.774(116) 0 39 39 H 15 1.086846( 38) 12 110.419( 78) 7 287.988(117) 0 40 40 H 16 1.077579( 39) 3 108.771( 79) 2 4.490(118) 0 41 41 H 16 1.079302( 40) 3 109.017( 80) 2 244.802(119) 0 42 42 H 16 1.079113( 41) 3 108.979( 81) 2 123.953(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.364915 3 7 0 1.146223 0.000000 2.063155 4 6 0 2.314274 -0.012779 1.402376 5 6 0 2.365293 -0.017752 0.037945 6 6 0 1.195701 -0.000515 -0.736148 7 6 0 1.169640 -0.022287 -2.273182 8 14 0 -0.175908 1.096031 -3.160839 9 6 0 -1.824751 1.308292 -2.250155 10 6 0 -0.683243 0.245813 -4.761634 11 6 0 0.511519 2.823240 -3.450093 12 14 0 2.911647 -0.020318 -3.151816 13 6 0 2.777341 0.000680 -5.029094 14 6 0 3.800652 -1.632727 -2.719093 15 6 0 3.953137 1.498470 -2.719903 16 6 0 1.140186 0.017991 3.558793 17 1 0 -0.939742 -0.011268 -0.495243 18 1 0 -0.909501 -0.002413 1.926045 19 1 0 3.203787 -0.019252 1.996257 20 1 0 3.326867 -0.040449 -0.409281 21 1 0 0.830104 -1.039890 -2.519228 22 1 0 -2.491496 1.811941 -2.948773 23 1 0 -1.773304 1.933485 -1.364430 24 1 0 -2.309450 0.365967 -2.001680 25 1 0 -1.414694 0.876175 -5.264980 26 1 0 -1.175733 -0.703005 -4.553832 27 1 0 0.113119 0.058470 -5.466895 28 1 0 -0.258190 3.452029 -3.892926 29 1 0 1.365108 2.842358 -4.120122 30 1 0 0.813143 3.292439 -2.515494 31 1 0 3.794270 0.021694 -5.419181 32 1 0 2.266521 0.866400 -5.433664 33 1 0 2.305423 -0.892868 -5.427848 34 1 0 4.692339 -1.715354 -3.338054 35 1 0 3.171924 -2.489800 -2.954890 36 1 0 4.118652 -1.740511 -1.686680 37 1 0 4.959214 1.356807 -3.111759 38 1 0 4.051022 1.738287 -1.668144 39 1 0 3.549645 2.384691 -3.202644 40 1 0 0.121104 -0.050326 3.902277 41 1 0 1.579936 0.942270 3.901165 42 1 0 1.702498 -0.828303 3.922215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364915 0.000000 3 N 2.360177 1.342150 0.000000 4 C 2.706046 2.314612 1.342063 0.000000 5 C 2.365664 2.712153 2.363878 1.365394 0.000000 6 C 1.404143 2.417471 2.799740 2.413429 1.402662 7 C 2.556543 3.821558 4.336458 3.849677 2.602099 8 Si 3.350094 4.659901 5.499039 5.315393 4.234434 9 C 3.178764 4.255593 5.398422 5.676067 4.954822 10 C 4.816680 6.169428 7.070015 6.859081 5.692011 11 C 4.487257 5.605055 6.226511 5.902490 4.865606 12 Si 4.290926 5.373914 5.505729 4.593210 3.236214 13 C 5.745033 6.971153 7.277399 6.448133 5.083799 14 C 4.950174 5.812906 5.708037 4.671195 3.502807 15 C 5.026985 5.878643 5.744721 4.686462 3.525039 16 C 3.737024 2.472539 1.495758 2.455516 3.728074 17 H 1.062312 2.084089 3.301026 3.766905 3.347773 18 H 2.129988 1.068675 2.060294 3.266047 3.780137 19 H 3.774873 3.265458 2.058741 1.069566 2.130273 20 H 3.352192 3.770603 3.296935 2.075624 1.060731 21 H 2.849027 4.105729 4.709515 4.317024 3.152888 22 H 4.264498 5.300810 6.452562 6.734800 5.988043 23 H 2.957134 3.785801 4.900035 5.305794 4.785600 24 H 3.078021 4.098957 5.347756 5.754117 5.114736 25 H 5.521690 6.835536 7.812013 7.690844 6.573311 26 H 4.755413 6.075206 7.047710 6.937794 5.838909 27 H 5.468377 6.832996 7.600814 7.213671 5.948223 28 H 5.209418 6.295082 7.025936 6.831009 5.862917 29 H 5.188249 6.326780 6.808805 6.288936 5.144912 30 H 4.222448 5.153535 5.649347 5.341120 4.459438 31 H 6.615473 7.773089 7.937126 6.980346 5.641255 32 H 5.950837 7.218617 7.629417 6.892509 5.543463 33 H 5.964371 7.228680 7.632567 6.886697 5.535730 34 H 6.008585 6.861370 6.685090 5.570066 4.437833 35 H 4.999158 5.909392 5.956790 5.084975 3.964686 36 H 4.778866 5.413400 5.091755 3.972796 3.002748 37 H 6.009806 6.817282 6.569593 5.408225 4.305633 38 H 4.713292 5.350875 5.038064 3.938353 2.972557 39 H 5.342627 6.256942 6.260338 5.336686 4.204265 40 H 3.904480 2.540749 2.106127 3.325794 4.468837 41 H 4.313139 3.133152 2.110512 2.774043 4.057450 42 H 4.355268 3.181882 2.109889 2.718260 4.022915 6 7 8 9 10 6 C 0.000000 7 C 1.537409 0.000000 8 Si 2.993802 1.961904 0.000000 9 C 3.623303 3.276789 1.895543 0.000000 10 C 4.449230 3.114072 1.882234 2.956253 0.000000 11 C 3.975826 3.148851 1.881349 3.032009 3.129013 12 Si 2.963159 1.951048 3.283186 5.001166 3.947857 13 C 4.575038 3.190655 3.662219 5.532775 3.479549 14 C 3.658136 3.116822 4.842963 6.365112 5.273158 15 C 3.712908 3.203142 4.171977 5.800071 5.218605 16 C 4.295339 5.832188 6.931646 6.648278 8.520933 17 H 2.149016 2.758746 2.985793 2.367319 4.281819 18 H 3.393988 4.685801 5.255580 4.471719 6.696108 19 H 3.390988 4.729258 6.265927 6.714208 7.800536 20 H 2.156456 2.850980 4.596965 5.634455 5.925024 21 H 2.096029 1.100608 2.446607 3.554520 2.995269 22 H 4.666490 4.150268 2.432991 1.089164 3.001500 23 H 3.598623 3.648533 2.545602 1.085367 3.946830 24 H 3.744591 3.511199 2.535477 1.088416 3.205672 25 H 5.300290 4.054241 2.451599 3.073116 1.088914 26 H 4.548836 3.341484 2.485279 3.126255 1.089028 27 H 4.853393 3.364901 2.545184 3.957880 1.080130 28 H 4.898888 4.090616 2.468491 3.122246 3.348902 29 H 4.422884 3.414028 2.518851 4.003166 3.368876 30 H 3.762442 3.342636 2.493773 3.311455 4.070166 31 H 5.355731 4.097307 4.692187 6.578105 4.531083 32 H 4.895390 3.461438 3.344237 5.202740 3.088342 33 H 4.903042 3.464077 3.905388 5.656959 3.266888 34 H 4.683702 4.050906 5.624511 7.266252 5.896578 35 H 3.876185 3.249998 4.910049 6.315767 5.060653 36 H 3.531960 3.463084 5.353724 6.703487 6.038130 37 H 4.652943 4.118979 5.141973 6.838633 5.982785 38 H 3.470577 3.430460 4.528528 5.920164 5.848967 39 H 4.160993 3.510252 3.942352 5.563273 4.992253 40 H 4.761536 6.263905 7.161700 6.594286 8.706206 41 H 4.747753 6.262690 7.278636 7.040214 8.980597 42 H 4.758406 6.270291 7.576353 7.423252 9.069439 11 12 13 14 15 11 C 0.000000 12 Si 3.733015 0.000000 13 C 3.948928 1.882194 0.000000 14 C 5.586448 1.891413 3.008536 0.000000 15 C 3.759379 1.891551 2.993032 3.134908 0.000000 16 C 7.575561 6.940591 8.742561 7.015326 7.037509 17 H 4.344161 4.678745 5.862820 5.481420 5.582892 18 H 6.237505 6.355011 7.871898 6.813279 6.890771 19 H 6.707518 5.156355 7.038310 5.019370 5.010705 20 H 5.037205 2.773862 4.652563 2.845181 2.845955 21 H 3.986449 2.402606 3.342745 3.035713 4.029501 22 H 3.208137 5.708971 5.947187 7.177020 6.456310 23 H 3.219018 5.381530 6.154175 6.754404 5.900736 24 H 4.011727 5.360213 5.930777 6.468601 6.404561 25 H 3.285601 4.897590 4.288973 6.322655 5.973130 26 H 4.061953 4.374744 4.043246 5.384706 5.874955 27 H 3.445311 3.632844 2.700572 4.899843 4.936123 28 H 1.088085 4.759653 4.734674 6.611114 4.788283 29 H 1.085319 3.394748 3.300874 5.284047 3.234895 30 H 1.088394 3.972780 4.583878 5.764020 3.622109 31 H 4.743672 2.433462 1.089383 3.166643 3.080943 32 H 3.292993 2.531657 1.083552 3.996009 3.257098 33 H 4.575922 2.511807 1.086342 3.181266 3.970696 34 H 6.171762 2.465502 3.077598 1.088598 3.355174 35 H 5.962497 2.490957 3.265043 1.088794 4.070849 36 H 6.078557 2.561747 4.000324 1.085642 3.403813 37 H 4.695411 2.467916 3.205593 3.230135 1.088949 38 H 4.108594 2.567517 3.992183 3.539903 1.083185 39 H 3.079572 2.488713 3.100949 4.054193 1.086846 40 H 7.903616 7.586056 9.318132 7.738579 7.806184 41 H 7.662935 7.241862 9.059244 7.442447 7.055493 42 H 8.312829 7.221966 9.053642 7.011157 7.388977 16 17 18 19 20 16 C 0.000000 17 H 4.556551 0.000000 18 H 2.620591 2.421493 0.000000 19 H 2.588698 4.834922 4.113923 0.000000 20 H 4.531070 4.267574 4.837562 2.408778 0.000000 21 H 6.177184 2.878703 4.884981 5.202469 3.418272 22 H 7.665232 3.428096 5.436767 7.761626 6.613147 23 H 6.032881 2.287439 3.914215 6.314970 5.551619 24 H 6.552856 2.070691 4.185998 6.821120 5.871029 25 H 9.226205 4.874785 7.262092 8.652036 6.848388 26 H 8.467467 4.123875 6.523076 7.908944 6.155461 27 H 9.084026 5.082391 7.463579 8.078175 5.993115 28 H 8.323232 4.899306 6.798367 7.662738 6.098018 29 H 8.184948 5.157060 7.058520 6.998546 5.092094 30 H 6.908395 4.250706 5.792307 6.085916 4.675798 31 H 9.362061 6.830602 8.722293 7.439024 5.032040 32 H 9.102346 5.953018 8.062708 7.540993 5.214512 33 H 9.107533 5.969833 8.075171 7.529117 5.191915 34 H 7.949136 6.534969 7.875628 5.792013 3.639716 35 H 7.269459 5.394328 6.831446 5.533397 3.536023 36 H 6.283198 5.476965 6.430793 4.166982 2.269115 37 H 7.802158 6.596625 7.852946 5.573768 3.452574 38 H 6.225211 5.417043 6.368282 4.151456 2.296310 39 H 7.558029 5.764134 7.203173 5.738217 3.705916 40 H 1.077579 4.523836 2.229335 3.624474 5.372759 41 H 1.079302 5.156202 3.315242 2.681435 4.753678 42 H 1.079113 5.211805 3.389591 2.572498 4.692669 21 22 23 24 25 21 H 0.000000 22 H 4.398917 0.000000 23 H 4.117311 1.743765 0.000000 24 H 3.478662 1.738093 1.775007 0.000000 25 H 4.031076 2.720289 4.057191 3.421992 0.000000 26 H 2.876889 3.260736 4.180964 2.990234 1.748325 27 H 3.226329 4.024874 4.889222 4.239234 1.744598 28 H 4.821697 2.927280 3.315848 4.160320 3.139277 29 H 4.233313 4.160193 4.274286 4.911485 3.592197 30 H 4.332364 3.646950 3.140290 4.310317 4.285006 31 H 4.280533 6.987041 7.147995 7.003802 5.280835 32 H 3.767117 5.450454 5.832454 5.741816 3.685091 33 H 3.264698 6.039225 6.413708 5.883906 4.122537 34 H 4.005444 8.012542 7.682042 7.425823 6.908323 35 H 2.788577 7.111915 6.822777 6.253757 6.140306 36 H 3.463893 7.609655 6.951060 6.771777 7.090077 37 H 4.810904 7.466377 6.979436 7.419401 6.744930 38 H 4.337847 6.667081 5.835505 6.515374 6.599585 39 H 4.426140 6.073539 5.649461 6.312413 5.583325 40 H 6.535873 7.565091 5.938222 6.398249 9.341075 41 H 6.761114 8.015893 6.320856 7.092463 9.643153 42 H 6.503694 8.471774 6.903425 7.253588 9.850213 26 27 28 29 30 26 H 0.000000 27 H 1.753472 0.000000 28 H 4.306157 3.759188 0.000000 29 H 4.383329 3.336361 1.748832 0.000000 30 H 4.906529 4.433888 1.752297 1.755583 0.000000 31 H 5.096562 3.681644 5.524408 3.942655 5.293042 32 H 3.884102 2.300217 3.928551 2.538178 4.063704 33 H 3.594217 2.390140 5.273161 4.067709 5.312768 34 H 6.077601 5.352352 7.177567 5.696915 6.387704 35 H 4.965015 4.707455 6.924660 5.749283 6.260288 36 H 6.109623 5.794019 7.140500 5.874209 6.078150 37 H 6.630232 5.542291 5.676397 4.017618 4.614337 38 H 6.450276 5.723580 5.143527 3.800698 3.690155 39 H 5.804203 4.727351 4.014387 2.413178 2.963887 40 H 8.579834 9.369806 8.554270 8.618239 7.269166 41 H 9.043651 9.523298 8.391988 8.246062 6.876393 42 H 8.952279 9.563884 9.123704 8.846851 7.695165 31 32 33 34 35 31 H 0.000000 32 H 1.745782 0.000000 33 H 1.747330 1.759708 0.000000 34 H 2.855688 4.116021 3.277360 0.000000 35 H 3.573184 4.269444 3.068637 1.748783 0.000000 36 H 4.140309 4.926080 4.242951 1.748366 1.751024 37 H 2.909265 3.589197 4.179463 3.092023 4.244455 38 H 4.133146 4.257201 4.909731 3.889412 4.506134 39 H 3.249098 2.988154 4.152350 4.258457 4.895377 40 H 10.019327 9.623044 9.619374 8.723009 7.891722 41 H 9.623908 9.360352 9.535437 8.316027 7.830647 42 H 9.610395 9.524842 9.369705 7.901741 7.225951 36 37 38 39 40 36 H 0.000000 37 H 3.511520 0.000000 38 H 3.479505 1.747674 0.000000 39 H 4.431615 1.746909 1.738938 0.000000 40 H 7.076267 8.636204 7.047906 8.256155 0.000000 41 H 6.698239 7.795670 6.144682 7.511621 1.764494 42 H 6.174919 8.053428 6.584456 8.031121 1.762513 41 42 41 H 0.000000 42 H 1.774935 0.000000 Interatomic angles: C1-C2-N3=121.3484 C2-N3-C4=119.1529 N3-C4-C5=121.6392 C2-C1-C6=121.619 C1-C6-C7=120.6446 C6-C7-Si8=117.1222 C7-Si8-C9=116.2978 C7-Si8-C10=108.1903 C9-Si8-C10=102.9865 C7-Si8-C11=110.0158 C9-Si8-C11=106.792 C10-Si8-C11=112.484 C6-C7-Si12=115.7903 Si8-C7-Si12=114.0808 C7-Si12-C13=112.6725 C7-Si12-C14=108.4074 C13-Si12-C14=105.7377 C7-Si12-C15=112.9289 C13-Si12-C15=104.9558 C14-Si12-C15=111.929 C2-N3-C16=121.1145 C4-N3-C16=119.7323 C2-C1-H17=117.7875 C6-C1-H17=120.5896 C1-C2-H18=121.673 N3-C2-H18=116.9785 N3-C4-H19=116.7756 C5-C4-H19=121.5851 C4-C5-H20=117.0826 C6-C7-H21=103.9942 Si8-C7-H21=102.3746 Si12-C7-H21=100.1196 Si8-C9-H22=106.0281 Si8-C9-H23=114.5404 H22-C9-H23=106.6245 Si8-C9-H24=113.5843 H22-C9-H24=105.9126 H23-C9-H24=109.4822 Si8-C10-H25=108.2218 Si8-C10-H26=110.6808 H25-C10-H26=106.7854 Si8-C10-H27=115.7809 H25-C10-H27=107.0879 H26-C10-H27=107.8723 Si8-C11-H28=109.5504 Si8-C11-H29=113.4822 H28-C11-H29=107.153 Si8-C11-H30=111.4082 H28-C11-H30=107.241 H29-C11-H30=107.7323 Si12-C13-H31=106.9029 Si12-C13-H32=114.5162 H31-C13-H32=106.9158 Si12-C13-H33=112.8254 H31-C13-H33=106.8547 H32-C13-H33=108.3806 Si12-C14-H34=108.6402 Si12-C14-H35=110.4932 H34-C14-H35=106.8649 Si12-C14-H36=116.0961 H34-C14-H36=107.0521 H35-C14-H36=107.274 Si12-C15-H37=108.7886 Si12-C15-H38=116.6949 H37-C15-H38=107.1408 Si12-C15-H39=110.4191 H37-C15-H39=106.8125 H38-C15-H39=106.5169 N3-C16-H40=108.7709 N3-C16-H41=109.0169 H40-C16-H41=109.7855 N3-C16-H42=108.9786 H40-C16-H42=109.6169 H41-C16-H42=110.638 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.758135 1.108218 -0.548793 2 6 0 -3.113925 1.086124 -0.392785 3 7 0 -3.751345 -0.020569 0.019883 4 6 0 -3.039098 -1.129879 0.271416 5 6 0 -1.681808 -1.158011 0.125554 6 6 0 -0.968386 -0.022690 -0.286194 7 6 0 0.554820 0.020694 -0.490128 8 14 0 1.487521 1.649785 0.080135 9 6 0 0.524337 3.273179 -0.092936 10 6 0 2.963888 1.910522 -1.057917 11 6 0 1.989061 1.505422 1.887645 12 14 0 1.513124 -1.629255 -0.082808 13 6 0 3.373468 -1.464342 -0.316432 14 6 0 0.958303 -2.959976 -1.307062 15 6 0 1.293877 -2.184940 1.711937 16 6 0 -5.235399 -0.033719 0.206171 17 1 0 -1.313419 2.010987 -0.889003 18 1 0 -3.716112 1.945497 -0.595058 19 1 0 -3.586108 -1.991461 0.591458 20 1 0 -1.192838 -2.076375 0.332113 21 1 0 0.676218 0.049923 -1.583630 22 1 0 1.238268 4.069764 0.112086 23 1 0 -0.287596 3.393518 0.617209 24 1 0 0.155278 3.455264 -1.100551 25 1 0 3.493927 2.803044 -0.728982 26 1 0 2.634170 2.098802 -2.078613 27 1 0 3.683864 1.105805 -1.085252 28 1 0 2.456952 2.433063 2.210892 29 1 0 2.698425 0.706157 2.077105 30 1 0 1.124531 1.340017 2.527824 31 1 0 3.812962 -2.423678 -0.045740 32 1 0 3.840800 -0.715058 0.311468 33 1 0 3.653036 -1.269651 -1.347972 34 1 0 1.608172 -3.826396 -1.197365 35 1 0 1.072135 -2.607342 -2.330861 36 1 0 -0.062895 -3.312280 -1.199113 37 1 0 1.717593 -3.181712 1.824724 38 1 0 0.279014 -2.224989 2.088416 39 1 0 1.846261 -1.530930 2.381547 40 1 0 -5.633651 0.914519 -0.115413 41 1 0 -5.457326 -0.187720 1.251123 42 1 0 -5.657306 -0.825834 -0.393022 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5527795 0.2984286 0.2243427 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1413.1116996481 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65769222 A.U. after 12 cycles Convg = 0.4255D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000404128 -0.003656041 0.000493730 2 6 -0.000174386 -0.000356444 -0.000872628 3 7 -0.000043045 0.000308622 0.000352158 4 6 0.000440525 0.000010210 -0.000621341 5 6 0.000903778 0.001814439 -0.000152239 6 6 -0.003348143 0.003827288 -0.002938538 7 6 0.001072278 -0.005929221 0.001902312 8 14 0.001689185 0.001414956 -0.000924422 9 6 0.000961168 -0.000104943 0.000063236 10 6 -0.000086133 0.000002065 0.000314104 11 6 -0.000136841 -0.000249026 -0.000082713 12 14 0.001259398 0.004592766 -0.000120826 13 6 -0.000647428 -0.002483024 0.000334221 14 6 -0.000216087 0.000722066 0.000080225 15 6 -0.000898870 -0.000281369 0.000765025 16 6 0.000120831 -0.000080306 -0.000107101 17 1 0.000000110 -0.000509889 0.000069282 18 1 0.000008861 0.000092037 -0.000087904 19 1 0.000019765 -0.000228973 -0.000046954 20 1 0.002555702 0.000745214 -0.002544959 21 1 -0.003763134 0.000869384 0.001422551 22 1 0.000373944 0.000539138 -0.000107688 23 1 0.000139923 -0.000528977 0.000907636 24 1 -0.000069107 0.000684920 0.000028547 25 1 -0.000146821 -0.000064644 0.000028188 26 1 0.000201201 -0.000131597 -0.000034535 27 1 0.001232995 -0.000314804 -0.000374828 28 1 0.000048361 0.000135578 0.000044741 29 1 0.000121226 -0.000286910 -0.000056534 30 1 0.000144174 0.000045458 -0.000056789 31 1 -0.000036231 -0.000112564 -0.000038535 32 1 -0.000407423 0.000688325 0.000216092 33 1 -0.000614330 0.000107931 -0.000362435 34 1 0.000187474 -0.000196739 0.000331045 35 1 0.000003806 -0.000020136 -0.000155024 36 1 -0.000209448 0.000692745 0.000403107 37 1 -0.000065997 -0.000278880 -0.000071563 38 1 -0.000077617 -0.001073228 0.002546780 39 1 -0.000123300 -0.000428852 -0.000606523 40 1 -0.000003100 0.000004732 0.000010360 41 1 -0.000008919 -0.000000806 0.000019590 42 1 -0.000004220 0.000019498 0.000031148 ------------------------------------------------------------------- Cartesian Forces: Max 0.005929221 RMS 0.001187393 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.004020( 1) 3 N 2 0.001809( 2) 1 -0.008575( 42) 4 C 3 0.005046( 3) 2 0.003561( 43) 1 0.012519( 82) 0 5 C 4 0.002815( 4) 3 0.006134( 44) 2 0.005610( 83) 0 6 C 1 -0.004718( 5) 2 -0.018398( 45) 3 0.013158( 84) 0 7 C 6 -0.006365( 6) 1 0.015064( 46) 2 0.006183( 85) 0 8 Si 7 -0.002304( 7) 6 0.005305( 47) 1 0.015594( 86) 0 9 C 8 -0.000728( 8) 7 -0.002295( 48) 6 0.003623( 87) 0 10 C 8 -0.000037( 9) 7 -0.004921( 49) 6 -0.002890( 88) 0 11 C 8 -0.000238( 10) 7 -0.001205( 50) 6 0.001739( 89) 0 12 Si 7 -0.003142( 11) 6 -0.010982( 51) 1 -0.005971( 90) 0 13 C 12 -0.000047( 12) 7 -0.006818( 52) 6 -0.003988( 91) 0 14 C 12 -0.000980( 13) 7 -0.001957( 53) 6 -0.004617( 92) 0 15 C 12 -0.001696( 14) 7 -0.007001( 54) 6 0.010158( 93) 0 16 C 3 -0.000047( 15) 2 0.000256( 55) 1 0.000116( 94) 0 17 H 1 -0.000027( 16) 2 -0.000129( 56) 3 -0.000905( 95) 0 18 H 2 -0.000054( 17) 1 -0.000141( 57) 6 -0.000158( 96) 0 19 H 4 -0.000008( 18) 3 0.000105( 58) 2 0.000413( 97) 0 20 H 5 0.003374( 19) 4 0.002476( 59) 3 -0.001444( 98) 0 21 H 7 0.000039( 20) 6 -0.002958( 60) 1 0.007794( 99) 0 22 H 9 0.000089( 21) 8 -0.000731( 61) 7 -0.001098( 100) 0 23 H 9 0.000443( 22) 8 0.000161( 62) 7 -0.001791( 101) 0 24 H 9 -0.000556( 23) 8 0.000837( 63) 7 -0.000037( 102) 0 25 H 10 0.000048( 24) 8 0.000064( 64) 7 -0.000298( 103) 0 26 H 10 0.000017( 25) 8 0.000063( 65) 7 -0.000463( 104) 0 27 H 10 0.001208( 26) 8 -0.000900( 66) 7 0.000596( 105) 0 28 H 11 0.000026( 27) 8 0.000276( 67) 7 0.000123( 106) 0 29 H 11 0.000125( 28) 8 -0.000582( 68) 7 -0.000119( 107) 0 30 H 11 0.000011( 29) 8 0.000219( 69) 7 0.000231( 108) 0 31 H 13 -0.000022( 30) 12 0.000099( 70) 7 0.000221( 109) 0 32 H 13 0.000661( 31) 12 -0.001020( 71) 7 -0.000059( 110) 0 33 H 13 0.000311( 32) 12 0.000637( 72) 7 0.001083( 111) 0 34 H 14 -0.000020( 33) 12 0.000734( 73) 7 0.000461( 112) 0 35 H 14 0.000047( 34) 12 -0.000073( 74) 7 0.000279( 113) 0 36 H 14 0.000253( 35) 12 -0.001618( 75) 7 -0.000033( 114) 0 37 H 15 0.000001( 36) 12 -0.000602( 76) 7 -0.000080( 115) 0 38 H 15 0.002228( 37) 12 -0.003033( 77) 7 0.001271( 116) 0 39 H 15 -0.000035( 38) 12 -0.001181( 78) 7 -0.000934( 117) 0 40 H 16 0.000006( 39) 3 0.000018( 79) 2 -0.000009( 118) 0 41 H 16 0.000002( 40) 3 0.000041( 80) 2 0.000015( 119) 0 42 H 16 -0.000007( 41) 3 0.000073( 81) 2 0.000014( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.018398496 RMS 0.004155166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 6 out of a maximum of 130 on scan point 8 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 5 6 Eigenvalues --- -0.00066 0.00020 0.00061 0.00189 0.00290 Eigenvalues --- 0.00499 0.00887 0.02290 0.03576 0.03998 Eigenvalues --- 0.04268 0.05828 0.07558 0.07661 0.07773 Eigenvalues --- 0.07855 0.07985 0.08076 0.08164 0.08270 Eigenvalues --- 0.08406 0.08672 0.08732 0.09318 0.09364 Eigenvalues --- 0.09744 0.10578 0.12924 0.13220 0.15767 Eigenvalues --- 0.16764 0.17598 0.17814 0.18320 0.18548 Eigenvalues --- 0.18687 0.19304 0.19606 0.19875 0.20061 Eigenvalues --- 0.20518 0.20696 0.21248 0.21776 0.22187 Eigenvalues --- 0.23057 0.24291 0.26063 0.26897 0.28273 Eigenvalues --- 0.29929 0.30116 0.30201 0.30629 0.31082 Eigenvalues --- 0.31429 0.31481 0.31730 0.32306 0.32456 Eigenvalues --- 0.32596 0.32893 0.33152 0.33576 0.33740 Eigenvalues --- 0.33820 0.34108 0.34206 0.34488 0.35097 Eigenvalues --- 0.35134 0.35671 0.36132 0.36403 0.37619 Eigenvalues --- 0.37696 0.38328 0.38342 0.38361 0.38404 Eigenvalues --- 0.38439 0.38499 0.38519 0.38544 0.38587 Eigenvalues --- 0.38618 0.38758 0.38978 0.39179 0.39289 Eigenvalues --- 0.39438 0.39519 0.39856 0.40030 0.40479 Eigenvalues --- 0.40726 0.41068 0.41192 0.41253 0.41318 Eigenvalues --- 0.41616 0.43914 0.44682 0.46485 0.47269 Eigenvalues --- 0.48653 0.49350 0.50192 0.51848 0.56235 Eigenvalues --- 0.57959 0.60174 0.61843 0.76004 0.84077 Eigenvalues --- 0.95502 2.12234 3.47141 24.160141000.00000 RFO step: Lambda=-1.03735405D-02. Quartic linear search produced a step of 0.64949. Maximum step size ( 0.071) exceeded in Quadratic search. -- Step size scaled by 0.092 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57931 -0.00402 -0.00032 -0.00026 -0.00058 2.57874 r2 2.53630 0.00181 0.00034 0.00047 0.00081 2.53711 r3 2.53613 0.00505 -0.00054 0.00050 -0.00005 2.53609 r4 2.58022 0.00282 0.00053 -0.00026 0.00027 2.58049 r5 2.65344 -0.00472 0.00067 -0.00032 0.00035 2.65380 r6 2.90528 -0.00636 0.00116 -0.00324 -0.00208 2.90321 r7 3.70746 -0.00230 0.00058 0.00175 0.00233 3.70979 r8 3.58206 -0.00073 0.00020 -0.00103 -0.00083 3.58123 r9 3.55691 -0.00004 0.00003 0.00037 0.00040 3.55731 r10 3.55523 -0.00024 -0.00036 -0.00039 -0.00075 3.55448 r11 3.68695 -0.00314 -0.00089 -0.00129 -0.00218 3.68477 r12 3.55683 -0.00005 0.00000 -0.00006 -0.00006 3.55677 r13 3.57425 -0.00098 -0.00047 0.00057 0.00010 3.57436 r14 3.57451 -0.00170 0.00116 -0.00123 -0.00006 3.57445 r15 2.82657 -0.00005 0.00005 -0.00008 -0.00002 2.82655 r16 2.00748 -0.00003 0.00020 0.00047 0.00067 2.00815 r17 2.01950 -0.00005 -0.00001 0.00000 -0.00001 2.01949 r18 2.02119 -0.00001 0.00001 0.00000 0.00001 2.02120 r19 2.00449 0.00337 -0.00056 0.00106 0.00050 2.00499 r20 2.07985 0.00004 0.00061 -0.00145 -0.00084 2.07901 r21 2.05822 0.00009 -0.00005 0.00020 0.00014 2.05837 r22 2.05105 0.00044 -0.00021 -0.00014 -0.00035 2.05069 r23 2.05681 -0.00056 0.00014 -0.00018 -0.00004 2.05677 r24 2.05775 0.00005 0.00006 -0.00007 -0.00001 2.05774 r25 2.05797 0.00002 -0.00004 0.00000 -0.00004 2.05793 r26 2.04115 0.00121 -0.00034 0.00069 0.00034 2.04149 r27 2.05618 0.00003 -0.00004 0.00003 -0.00001 2.05617 r28 2.05096 0.00013 0.00032 -0.00049 -0.00016 2.05079 r29 2.05677 0.00001 -0.00006 0.00003 -0.00003 2.05674 r30 2.05863 -0.00002 -0.00001 -0.00014 -0.00015 2.05848 r31 2.04762 0.00066 0.00008 0.00021 0.00030 2.04791 r32 2.05289 0.00031 -0.00004 0.00025 0.00022 2.05310 r33 2.05715 -0.00002 -0.00004 0.00004 0.00000 2.05716 r34 2.05752 0.00005 -0.00003 -0.00006 -0.00009 2.05743 r35 2.05157 0.00025 0.00007 -0.00003 0.00003 2.05160 r36 2.05782 0.00000 0.00001 0.00020 0.00021 2.05803 r37 2.04692 0.00223 -0.00058 0.00101 0.00043 2.04735 r38 2.05384 -0.00003 0.00020 -0.00089 -0.00069 2.05315 r39 2.03633 0.00001 -0.00001 0.00001 0.00000 2.03633 r40 2.03958 0.00000 -0.00001 0.00004 0.00003 2.03962 r41 2.03923 -0.00001 0.00000 -0.00001 -0.00001 2.03922 a1 2.11793 -0.00857 -0.00035 0.00009 -0.00026 2.11767 a2 2.07961 0.00356 -0.00010 0.00060 0.00050 2.08011 a3 2.12301 0.00613 0.00032 -0.00031 0.00001 2.12301 a4 2.12265 -0.01840 0.00043 -0.00113 -0.00070 2.12195 a5 2.10564 0.01506 -0.00380 0.00159 -0.00221 2.10343 a6 2.04417 0.00530 -0.00212 -0.00378 -0.00591 2.03826 a7 2.02978 -0.00229 -0.00098 -0.00003 -0.00101 2.02877 a8 1.88828 -0.00492 0.00289 -0.00507 -0.00218 1.88609 a9 1.92014 -0.00121 -0.00143 0.00368 0.00224 1.92238 a10 2.02092 -0.01098 0.00407 -0.00297 0.00110 2.02203 a11 1.96651 -0.00682 -0.00118 -0.00507 -0.00625 1.96026 a12 1.89207 -0.00196 -0.00235 0.00207 -0.00028 1.89178 a13 1.97098 -0.00700 0.00496 -0.00031 0.00465 1.97563 a14 2.11385 0.00026 -0.00009 -0.00034 -0.00043 2.11341 a15 2.05578 -0.00013 0.00010 0.00116 0.00126 2.05704 a16 2.12360 -0.00014 0.00033 0.00013 0.00046 2.12405 a17 2.03812 0.00010 0.00006 -0.00012 -0.00006 2.03806 a18 2.04348 0.00248 -0.00074 0.00186 0.00112 2.04459 a19 1.81504 -0.00296 -0.00164 0.00416 0.00253 1.81757 a20 1.85054 -0.00073 0.00011 -0.00104 -0.00093 1.84961 a21 1.99911 0.00016 0.00059 0.00140 0.00199 2.00110 a22 1.98242 0.00084 -0.00096 -0.00013 -0.00108 1.98134 a23 1.88883 0.00006 -0.00168 0.00229 0.00062 1.88944 a24 1.93174 0.00006 0.00075 -0.00051 0.00024 1.93198 a25 2.02076 -0.00090 0.00109 -0.00182 -0.00074 2.02002 a26 1.91202 0.00028 0.00085 -0.00150 -0.00065 1.91137 a27 1.98064 -0.00058 -0.00178 0.00132 -0.00046 1.98018 a28 1.94444 0.00022 0.00058 -0.00007 0.00051 1.94495 a29 1.86581 0.00010 -0.00032 0.00227 0.00196 1.86776 a30 1.99869 -0.00102 -0.00172 -0.00030 -0.00202 1.99666 a31 1.96918 0.00064 0.00180 -0.00185 -0.00005 1.96913 a32 1.89613 0.00073 -0.00018 0.00124 0.00106 1.89719 a33 1.92847 -0.00007 0.00027 0.00054 0.00081 1.92928 a34 2.02626 -0.00162 -0.00090 -0.00161 -0.00251 2.02375 a35 1.89872 -0.00060 -0.00008 -0.00201 -0.00209 1.89663 a36 2.03671 -0.00303 0.00416 -0.00524 -0.00108 2.03563 a37 1.92718 -0.00118 -0.00213 0.00473 0.00260 1.92978 a38 1.89841 0.00002 -0.00003 -0.00003 -0.00007 1.89834 a39 1.90270 0.00004 -0.00001 0.00012 0.00011 1.90282 a40 1.90204 0.00007 -0.00002 0.00008 0.00007 1.90210 d1 -0.01090 0.01252 -0.00005 0.00110 0.00106 -0.00985 d2 0.00690 0.00561 -0.00036 -0.00065 -0.00100 0.00590 d3 0.00043 0.01316 -0.00006 0.00237 0.00231 0.00274 d4 3.12512 0.00618 0.00000 0.00601 0.00601 3.13113 d6 5.70709 0.00362 0.00288 0.01012 0.01300 5.72009 d7 3.69597 -0.00289 0.00404 0.00769 0.01172 3.70769 d8 1.54505 0.00174 0.00482 0.00803 0.01284 1.55790 d10 3.16948 -0.00399 -0.01313 -0.01566 -0.02879 3.14069 d11 1.13323 -0.00462 -0.01542 -0.01172 -0.02714 1.10609 d12 5.24138 0.01016 -0.01997 -0.00292 -0.02288 5.21849 d13 3.12754 0.00012 -0.00029 0.00032 0.00003 3.12757 d14 3.12960 -0.00091 0.00100 -0.00019 0.00081 3.13041 d15 3.14468 -0.00016 0.00008 0.00061 0.00070 3.14537 d16 3.14888 0.00041 -0.00051 -0.00074 -0.00125 3.14763 d17 3.15482 -0.00144 0.00056 -0.00195 -0.00139 3.15343 d18 5.03974 0.00779 0.02440 0.02041 0.04481 5.08455 d19 3.29666 -0.00110 -0.00381 -0.02483 -0.02864 3.26802 d20 1.24968 -0.00179 -0.00498 -0.02546 -0.03044 1.21924 d21 5.31935 -0.00004 -0.00511 -0.02529 -0.03039 5.28896 d22 3.16194 -0.00030 -0.00200 -0.00512 -0.00712 3.15482 d23 1.12522 -0.00046 -0.00125 -0.00651 -0.00775 1.11747 d24 5.25929 0.00060 -0.00305 -0.00400 -0.00704 5.25224 d25 3.19503 0.00012 0.00082 0.01077 0.01159 3.20662 d26 1.10582 -0.00012 0.00143 0.01143 0.01286 1.11868 d27 5.26313 0.00023 0.00226 0.00981 0.01207 5.27520 d28 3.12125 0.00022 0.00064 0.01621 0.01685 3.13810 d29 1.05796 -0.00006 0.00220 0.01480 0.01701 1.07497 d30 5.16631 0.00108 0.00162 0.01733 0.01895 5.18526 d31 2.97358 0.00046 -0.00139 0.00277 0.00137 2.97496 d32 0.93273 0.00028 -0.00158 0.00141 -0.00017 0.93256 d33 5.07936 -0.00003 -0.00129 0.00164 0.00035 5.07972 d34 2.98580 -0.00008 0.00103 -0.00667 -0.00564 2.98016 d35 0.86872 0.00127 -0.00153 -0.00176 -0.00329 0.86542 d36 5.02634 -0.00093 -0.00062 -0.00506 -0.00568 5.02066 d37 0.07837 -0.00001 0.00092 0.00226 0.00318 0.08155 d38 4.27259 0.00001 0.00092 0.00220 0.00312 4.27572 d39 2.16339 0.00001 0.00089 0.00215 0.00304 2.16643 d5 6.99579 0.01559 0.02090 0.02279 0.04369 7.03948 d9 3.14159 -0.00597 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.018398 0.002500 NO RMS Force 0.004137 0.001667 NO Maximum Displacement 0.044809 0.010000 NO RMS Displacement 0.009582 0.006667 NO Predicted change in Energy=-1.117611D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.364610( 1) 3 3 N 2 1.342579( 2) 1 121.334( 42) 4 4 C 3 1.342038( 3) 2 119.182( 43) 1 -0.564( 82) 0 5 5 C 4 1.365537( 4) 3 121.640( 44) 2 0.338( 83) 0 6 6 C 1 1.404329( 5) 2 121.579( 45) 3 0.157( 84) 0 7 7 C 6 1.536310( 6) 1 120.518( 46) 2 179.401( 85) 0 8 8 Si 7 1.963138( 7) 6 116.784( 47) 1 403.333( 86) 0 9 9 C 8 1.895104( 8) 7 116.240( 48) 6 327.737( 87) 0 10 10 C 8 1.882446( 9) 7 108.065( 49) 6 212.435( 88) 0 11 11 C 8 1.880951( 10) 7 110.144( 50) 6 89.261( 89) 0 12 12 Si 7 1.949897( 11) 6 115.854( 51) 1 180.000( 90) 0 13 13 C 12 1.882162( 12) 7 112.314( 52) 6 179.948( 91) 0 14 14 C 12 1.891468( 13) 7 108.391( 53) 6 63.374( 92) 0 15 15 C 12 1.891517( 14) 7 113.195( 54) 6 298.998( 93) 0 16 16 C 3 1.495747( 15) 2 121.090( 55) 1 179.196( 94) 0 17 17 H 1 1.062666( 16) 2 117.860( 56) 3 179.359( 95) 0 18 18 H 2 1.068667( 17) 1 121.699( 57) 6 180.216( 96) 0 19 19 H 4 1.069572( 18) 3 116.772( 58) 2 180.346( 97) 0 20 20 H 5 1.060995( 19) 4 117.147( 59) 3 180.678( 98) 0 21 21 H 7 1.100164( 20) 6 104.139( 60) 1 291.323( 99) 0 22 22 H 9 1.089240( 21) 8 105.975( 61) 7 187.244(100) 0 23 23 H 9 1.085180( 22) 8 114.654( 62) 7 69.858(101) 0 24 24 H 9 1.088394( 23) 8 113.522( 63) 7 303.035(102) 0 25 25 H 10 1.088911( 24) 8 108.257( 64) 7 180.758(103) 0 26 26 H 10 1.089008( 25) 8 110.694( 65) 7 64.026(104) 0 27 27 H 10 1.080311( 26) 8 115.739( 66) 7 300.931(105) 0 28 28 H 11 1.088079( 27) 8 109.513( 67) 7 183.726(106) 0 29 29 H 11 1.085234( 28) 8 113.456( 68) 7 64.096(107) 0 30 30 H 11 1.088379( 29) 8 111.437( 69) 7 302.247(108) 0 31 31 H 13 1.089303( 30) 12 107.015( 70) 7 179.800(109) 0 32 32 H 13 1.083708( 31) 12 114.400( 71) 7 61.591(110) 0 33 33 H 13 1.086456( 32) 12 112.823( 72) 7 297.093(111) 0 34 34 H 14 1.088600( 33) 12 108.701( 73) 7 170.452(112) 0 35 35 H 14 1.088745( 34) 12 110.540( 74) 7 53.432(113) 0 36 36 H 14 1.085658( 35) 12 115.952( 75) 7 291.046(114) 0 37 37 H 15 1.089060( 36) 12 108.669( 76) 7 170.750(115) 0 38 38 H 15 1.083411( 37) 12 116.633( 77) 7 49.585(116) 0 39 39 H 15 1.086481( 38) 12 110.568( 78) 7 287.662(117) 0 40 40 H 16 1.077579( 39) 3 108.767( 79) 2 4.673(118) 0 41 41 H 16 1.079319( 40) 3 109.023( 80) 2 244.981(119) 0 42 42 H 16 1.079109( 41) 3 108.982( 81) 2 124.127(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.364610 3 7 0 1.146771 0.000000 2.062777 4 6 0 2.314966 -0.011537 1.402282 5 6 0 2.366324 -0.016423 0.037720 6 6 0 1.196372 -0.003281 -0.735407 7 6 0 1.167925 -0.017046 -2.271393 8 14 0 -0.126272 1.174337 -3.142927 9 6 0 -1.747913 1.476011 -2.209818 10 6 0 -0.696454 0.350871 -4.736791 11 6 0 0.647561 2.862088 -3.444010 12 14 0 2.906608 -0.020156 -3.154040 13 6 0 2.755661 -0.038852 -5.030047 14 6 0 3.807230 -1.618174 -2.692663 15 6 0 3.948277 1.506997 -2.753328 16 6 0 1.140471 0.017963 3.558402 17 1 0 -0.939439 -0.010508 -0.496590 18 1 0 -0.909242 -0.000941 1.926151 19 1 0 3.204319 -0.016856 1.996426 20 1 0 3.327795 -0.036784 -0.410465 21 1 0 0.777803 -1.014212 -2.524031 22 1 0 -2.384167 2.041377 -2.889513 23 1 0 -1.647476 2.072187 -1.308650 24 1 0 -2.293863 0.562647 -1.981111 25 1 0 -1.404447 1.015329 -5.229709 26 1 0 -1.229796 -0.574123 -4.522617 27 1 0 0.080555 0.127006 -5.453181 28 1 0 -0.097389 3.533360 -3.866333 29 1 0 1.483638 2.836819 -4.135436 30 1 0 0.997465 3.310516 -2.516083 31 1 0 3.768341 -0.035933 -5.431358 32 1 0 2.249008 0.823615 -5.447034 33 1 0 2.270058 -0.935573 -5.404834 34 1 0 4.698948 -1.707185 -3.310696 35 1 0 3.184161 -2.484181 -2.909877 36 1 0 4.127084 -1.701702 -1.658559 37 1 0 4.953716 1.355316 -3.143375 38 1 0 4.047716 1.765909 -1.706019 39 1 0 3.546879 2.384556 -3.252538 40 1 0 0.121543 -0.053614 3.901679 41 1 0 1.577259 0.943598 3.900960 42 1 0 1.705306 -0.826584 3.921963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364610 0.000000 3 N 2.360112 1.342579 0.000000 4 C 2.706584 2.315301 1.342038 0.000000 5 C 2.366682 2.713005 2.363987 1.365537 0.000000 6 C 1.404329 2.416897 2.798626 2.412682 1.402386 7 C 2.554127 3.819012 4.334254 3.848586 2.601569 8 Si 3.357529 4.659711 5.486261 5.293852 4.212773 9 C 3.180739 4.243860 5.367762 5.636226 4.919932 10 C 4.800557 6.151037 7.053702 6.847496 5.684317 11 C 4.524610 5.633269 6.226192 5.875756 4.833468 12 Si 4.289143 5.372800 5.505689 4.594582 3.237167 13 C 5.735551 6.963248 7.273114 6.447465 5.082750 14 C 4.935982 5.794390 5.684253 4.645073 3.478046 15 C 5.043882 5.900622 5.771858 4.716221 3.551525 16 C 3.736740 2.472594 1.495747 2.455436 3.728150 17 H 1.062666 2.084880 3.301930 3.767873 3.348671 18 H 2.129972 1.068667 2.060547 3.266507 3.780972 19 H 3.775402 3.266058 2.058687 1.069572 2.130438 20 H 3.353216 3.771799 3.297749 2.076659 1.060995 21 H 2.829193 4.093304 4.712066 4.334069 3.175145 22 H 4.266235 5.286685 6.415600 6.686988 5.947302 23 H 2.953083 3.762241 4.844408 5.233737 4.720762 24 H 3.082723 4.095392 5.339247 5.746159 5.111589 25 H 5.509376 6.818241 7.792301 7.672795 6.559652 26 H 4.721873 6.041644 7.024607 6.927212 5.834362 27 H 5.455254 6.819450 7.592270 7.211737 5.949395 28 H 5.238574 6.313232 7.013339 6.792942 5.823442 29 H 5.229776 6.363901 6.824871 6.282560 5.131798 30 H 4.276111 5.197522 5.652235 5.303341 4.411825 31 H 6.610699 7.770899 7.939520 6.986525 5.645958 32 H 5.950341 7.220449 7.634824 6.900359 5.549951 33 H 5.936388 7.200961 7.609355 6.869694 5.520462 34 H 5.996274 6.844932 6.663832 5.547139 4.417205 35 H 4.977693 5.880585 5.920254 5.046205 3.930269 36 H 4.762292 5.391490 5.062252 3.938169 2.969478 37 H 6.021378 6.833602 6.590427 5.430864 4.323844 38 H 4.734231 5.378773 5.073238 3.977847 3.007392 39 H 5.370797 6.291623 6.300730 5.378310 4.240779 40 H 3.903940 2.540545 2.106070 3.325637 4.468849 41 H 4.312263 3.132282 2.110596 2.774867 4.058188 42 H 4.355813 3.182980 2.109923 2.717495 4.022518 6 7 8 9 10 6 C 0.000000 7 C 1.536310 0.000000 8 Si 2.988699 1.963138 0.000000 9 C 3.609848 3.276449 1.895104 0.000000 10 C 4.440640 3.112790 1.882446 2.959240 0.000000 11 C 3.980963 3.152019 1.880951 3.030304 3.127918 12 Si 2.962259 1.949897 3.259647 4.979422 3.952824 13 C 4.569089 3.183010 3.652203 5.525458 3.486399 14 C 3.640784 3.115608 4.844925 6.377048 5.323417 15 C 3.731745 3.207074 4.106629 5.722145 5.181146 16 C 4.294226 5.829965 6.917344 6.613700 8.502667 17 H 2.149133 2.755168 3.011345 2.408011 4.262504 18 H 3.393745 4.683402 5.262117 4.471129 6.675616 19 H 3.390421 4.728761 6.238969 6.666764 7.790216 20 H 2.156311 2.851049 4.567685 5.593660 5.921314 21 H 2.096749 1.100164 2.447474 3.560784 2.988845 22 H 4.651995 4.151690 2.431885 1.089240 3.019705 23 H 3.567022 3.635691 2.546521 1.085180 3.952154 24 H 3.748839 3.521971 2.534251 1.088394 3.192231 25 H 5.291557 4.053953 2.452279 3.074076 1.088911 26 H 4.533774 3.335778 2.485643 3.133774 1.089008 27 H 4.849681 3.365546 2.544985 3.960115 1.080311 28 H 4.897382 4.092706 2.467619 3.114636 3.353328 29 H 4.439469 3.423284 2.518081 4.000341 3.360708 30 H 3.767177 3.340897 2.493788 3.316068 4.069447 31 H 5.354255 4.092421 4.676504 6.564554 4.535023 32 H 4.898084 3.458345 3.327743 5.184648 3.066542 33 H 4.881139 3.446281 3.912843 5.671681 3.301729 34 H 4.669416 4.050290 5.622639 7.273699 5.948084 35 H 3.851557 3.249558 4.939437 6.363848 5.141431 36 H 3.510828 3.459805 5.344715 6.702039 6.079069 37 H 4.664947 4.120188 5.083211 6.767417 5.955863 38 H 3.493177 3.433915 4.453857 5.824703 5.804744 39 H 4.190775 3.519909 3.868939 5.472435 4.934040 40 H 4.760290 6.261235 7.155121 6.571531 8.686535 41 H 4.747374 6.260058 7.250628 6.977237 8.951639 42 H 4.756884 6.269114 7.567763 7.404417 9.062498 11 12 13 14 15 11 C 0.000000 12 Si 3.673514 0.000000 13 C 3.921103 1.882162 0.000000 14 C 5.533605 1.891468 3.010552 0.000000 15 C 3.634286 1.891517 2.999238 3.128940 0.000000 16 C 7.574021 6.941007 8.739195 6.990305 7.066749 17 H 4.411084 4.674849 5.848658 5.471581 5.593340 18 H 6.281657 6.353694 7.862674 6.796616 6.911359 19 H 6.665109 5.159065 7.040817 4.991521 5.043388 20 H 4.978906 2.775767 4.654877 2.817637 2.873545 21 H 3.986104 2.432462 3.338168 3.093644 4.057212 22 H 3.189422 5.684382 5.943658 7.194752 6.356410 23 H 3.232786 5.340697 6.139454 6.729642 5.806805 24 H 4.009923 5.362865 5.929207 6.518100 6.360222 25 H 3.287853 4.895490 4.296238 6.366594 5.918264 26 H 4.061455 4.392007 4.053131 5.459891 5.854390 27 H 3.440776 3.646132 2.713438 4.955222 4.914555 28 H 1.088079 4.707318 4.717502 6.569769 4.659651 29 H 1.085234 3.339204 3.269228 5.227584 3.122994 30 H 1.088379 3.891682 4.541974 5.676085 3.466447 31 H 4.699718 2.434956 1.089303 3.163139 3.095942 32 H 3.275990 2.530258 1.083708 3.997118 3.257388 33 H 4.571604 2.511824 1.086456 3.191350 3.976563 34 H 6.108172 2.466393 3.084780 1.088600 3.347407 35 H 5.941568 2.491600 3.264716 1.088745 4.066679 36 H 6.010249 2.560004 4.001600 1.085658 3.395031 37 H 4.572058 2.466311 3.214760 3.218574 1.089060 38 H 3.972817 2.566889 3.996965 3.533174 1.083411 39 H 2.944612 2.490439 3.107807 4.050073 1.086481 40 H 7.920680 7.585571 9.312064 7.714758 7.833806 41 H 7.648106 7.243550 9.061827 7.416960 7.086514 42 H 8.305582 7.222415 9.047776 6.985555 7.418627 16 17 18 19 20 16 C 0.000000 17 H 4.557390 0.000000 18 H 2.620291 2.422948 0.000000 19 H 2.588523 4.835897 4.114192 0.000000 20 H 4.532030 4.268185 4.838755 2.410139 0.000000 21 H 6.180041 2.840222 4.865898 5.226589 3.453257 22 H 7.621869 3.467499 5.434804 7.703240 6.564370 23 H 5.973331 2.344861 3.912389 6.231175 5.477939 24 H 6.540454 2.089682 4.183480 6.810773 5.867648 25 H 9.203382 4.865284 7.244610 8.632680 6.835655 26 H 8.442252 4.075643 6.482122 7.903787 6.161994 27 H 9.074356 5.062320 7.446516 8.079309 6.000031 28 H 8.307648 4.962179 6.833979 7.607711 6.034969 29 H 8.201150 5.217257 7.107855 6.978820 5.053110 30 H 6.910913 4.342712 5.859584 6.025309 4.590041 31 H 9.366131 6.820248 8.718598 7.449192 5.040183 32 H 9.109106 5.947172 8.063393 7.551431 5.222173 33 H 9.084317 5.936959 8.045175 7.516352 5.183662 34 H 7.926122 6.526050 7.860511 5.766860 3.616855 35 H 7.230217 5.380251 6.805116 5.491804 3.501063 36 H 6.252503 5.466257 6.411498 4.129058 2.229025 37 H 7.825802 6.603047 7.868533 5.600072 3.471362 38 H 6.262709 5.430478 6.394205 4.194958 2.333762 39 H 7.601347 5.784344 7.236466 5.782366 3.740089 40 H 1.077579 4.524634 2.228902 3.624203 5.373540 41 H 1.079319 5.155825 3.312810 2.682730 4.755408 42 H 1.079109 5.213854 3.391285 2.571068 4.693207 21 22 23 24 25 21 H 0.000000 22 H 4.412285 0.000000 23 H 4.109135 1.744360 0.000000 24 H 3.495194 1.737812 1.774466 0.000000 25 H 4.025164 2.736629 4.068257 3.398436 0.000000 26 H 2.866789 3.292482 4.184137 2.980560 1.748382 27 H 3.220008 4.038819 4.893563 4.228819 1.744789 28 H 4.821634 2.899921 3.328594 4.147734 3.147646 29 H 4.233824 4.140648 4.287103 4.907391 3.585567 30 H 4.330310 3.631198 3.160232 4.320858 4.289619 31 H 4.284028 6.973489 7.125446 7.000916 5.282382 32 H 3.753132 5.430485 5.819600 5.720000 3.664931 33 H 3.245310 6.070493 6.416574 5.898807 4.163974 34 H 4.058871 8.024938 7.653035 7.471234 6.953138 35 H 2.846093 7.175470 6.831482 6.336759 6.219608 36 H 3.526948 7.610668 6.907258 6.816148 7.122724 37 H 4.841126 7.374256 6.888821 7.382857 6.700345 38 H 4.369273 6.545660 5.717248 6.460583 6.534971 39 H 4.444112 5.952047 5.554962 6.249011 5.504509 40 H 6.530175 7.535773 5.898813 6.389146 9.319525 41 H 6.764071 7.937792 6.229981 7.051913 9.605458 42 H 6.515083 8.446609 6.855898 7.264269 9.839528 26 27 28 29 30 26 H 0.000000 27 H 1.753440 0.000000 28 H 4.310971 3.762047 0.000000 29 H 4.375746 3.323880 1.748495 0.000000 30 H 4.906862 4.427414 1.752582 1.755864 0.000000 31 H 5.108507 3.691449 5.489357 3.892556 5.232142 32 H 3.861386 2.277606 3.917514 2.521720 4.042464 33 H 3.627387 2.434201 5.286129 4.057187 5.290902 34 H 6.156508 5.411474 7.125792 5.627290 6.285675 35 H 5.072699 4.787386 6.920563 5.718987 6.206064 36 H 6.178222 5.841038 7.079994 5.806969 5.970945 37 H 6.622754 5.530971 5.547992 3.901343 4.457379 38 H 6.423481 5.697858 4.997274 3.690991 3.513694 39 H 5.760513 4.685591 3.870037 2.289326 2.810566 40 H 8.547855 9.356693 8.558992 8.648996 7.298786 41 H 9.007757 9.508254 8.357162 8.256919 6.864175 42 H 8.943685 9.562556 9.105844 8.853888 7.685380 31 32 33 34 35 31 H 0.000000 32 H 1.745692 0.000000 33 H 1.747829 1.759820 0.000000 34 H 2.855927 4.119599 3.298531 0.000000 35 H 3.562731 4.272375 3.075481 1.748988 0.000000 36 H 4.139746 4.925133 4.250891 1.748318 1.751335 37 H 2.928405 3.592352 4.190989 3.077632 4.234098 38 H 4.147630 4.256579 4.913177 3.880912 4.500918 39 H 3.264211 2.989451 4.157633 4.251234 4.894240 40 H 10.020232 9.627777 9.591933 8.700879 7.853954 41 H 9.635999 9.372867 9.518879 8.293345 7.792259 42 H 9.610716 9.528740 9.344516 7.877101 7.183918 36 37 38 39 40 36 H 0.000000 37 H 3.497622 0.000000 38 H 3.468843 1.747975 0.000000 39 H 4.424354 1.746552 1.739334 0.000000 40 H 7.048177 8.658393 7.083204 8.298219 0.000000 41 H 6.663892 7.822572 6.182036 7.558326 1.764523 42 H 6.145980 8.076624 6.624356 8.073183 1.762441 41 42 41 H 0.000000 42 H 1.774931 0.000000 Interatomic angles: C1-C2-N3=121.3335 C2-N3-C4=119.1816 N3-C4-C5=121.6397 C2-C1-C6=121.5789 C1-C6-C7=120.5179 C6-C7-Si8=116.7838 C7-Si8-C9=116.2401 C7-Si8-C10=108.0652 C9-Si8-C10=103.1408 C7-Si8-C11=110.1443 C9-Si8-C11=106.7394 C10-Si8-C11=112.4325 C6-C7-Si12=115.8535 Si8-C7-Si12=112.8206 C7-Si12-C13=112.3143 C7-Si12-C14=108.3913 C13-Si12-C14=105.8382 C7-Si12-C15=113.1955 C13-Si12-C15=105.2683 C14-Si12-C15=111.6057 C2-N3-C16=121.0897 C4-N3-C16=119.7283 C2-C1-H17=117.8596 C6-C1-H17=120.5567 C1-C2-H18=121.6991 N3-C2-H18=116.9673 N3-C4-H19=116.7721 C5-C4-H19=121.5882 C4-C5-H20=117.1466 C6-C7-H21=104.139 Si8-C7-H21=102.3769 Si12-C7-H21=102.1691 Si8-C9-H22=105.9747 Si8-C9-H23=114.6543 H22-C9-H23=106.6848 Si8-C9-H24=113.5223 H22-C9-H24=105.8843 H23-C9-H24=109.4483 Si8-C10-H25=108.2571 Si8-C10-H26=110.6945 H25-C10-H26=106.7921 Si8-C10-H27=115.7386 H25-C10-H27=107.0922 H26-C10-H27=107.8578 Si8-C11-H28=109.5134 Si8-C11-H29=113.4558 H28-C11-H29=107.1297 Si8-C11-H30=111.4375 H28-C11-H30=107.2679 H29-C11-H30=107.7647 Si12-C13-H31=107.015 Si12-C13-H32=114.4003 H31-C13-H32=106.9025 Si12-C13-H33=112.8226 H31-C13-H33=106.8965 H32-C13-H33=108.3709 Si12-C14-H34=108.7011 Si12-C14-H35=110.5397 H34-C14-H35=106.8863 Si12-C14-H36=115.9525 H34-C14-H36=107.0465 H35-C14-H36=107.304 Si12-C15-H37=108.669 Si12-C15-H38=116.6332 H37-C15-H38=107.1433 Si12-C15-H39=110.5683 H37-C15-H39=106.799 H38-C15-H39=106.5617 N3-C16-H40=108.7671 N3-C16-H41=109.0233 H40-C16-H41=109.7869 N3-C16-H42=108.9824 H40-C16-H42=109.6106 H41-C16-H42=110.6366 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.765976 1.093164 -0.592918 2 6 0 -3.119924 1.069468 -0.424319 3 7 0 -3.748760 -0.029514 0.022136 4 6 0 -3.029646 -1.128883 0.296597 5 6 0 -1.673431 -1.155419 0.139538 6 6 0 -0.970044 -0.028979 -0.311090 7 6 0 0.550818 0.020270 -0.522754 8 14 0 1.476465 1.641470 0.084534 9 6 0 0.494001 3.258277 -0.025560 10 6 0 2.934183 1.947247 -1.066623 11 6 0 2.006720 1.450882 1.879104 12 14 0 1.523066 -1.613241 -0.088619 13 6 0 3.373919 -1.443559 -0.385411 14 6 0 0.937053 -2.983829 -1.252976 15 6 0 1.353999 -2.121012 1.725609 16 6 0 -5.231045 -0.043793 0.221852 17 1 0 -1.326766 1.988800 -0.959237 18 1 0 -3.727827 1.921156 -0.641416 19 1 0 -3.570205 -1.983784 0.644340 20 1 0 -1.177468 -2.065362 0.366993 21 1 0 0.668428 0.076775 -1.615153 22 1 0 1.196065 4.053176 0.222807 23 1 0 -0.327973 3.337335 0.678518 24 1 0 0.134703 3.480804 -1.028550 25 1 0 3.457995 2.838457 -0.724436 26 1 0 2.588708 2.154373 -2.078396 27 1 0 3.663261 1.151966 -1.121806 28 1 0 2.459192 2.378064 2.224819 29 1 0 2.736492 0.662444 2.032499 30 1 0 1.155596 1.245981 2.525765 31 1 0 3.828827 -2.395434 -0.114167 32 1 0 3.855715 -0.681418 0.215787 33 1 0 3.618619 -1.262445 -1.428342 34 1 0 1.589988 -3.846581 -1.133037 35 1 0 1.021183 -2.665385 -2.290704 36 1 0 -0.080480 -3.331535 -1.103373 37 1 0 1.780067 -3.115464 1.850444 38 1 0 0.349318 -2.150973 2.129957 39 1 0 1.924923 -1.452393 2.363916 40 1 0 -5.636385 0.893142 -0.123155 41 1 0 -5.443258 -0.168874 1.272685 42 1 0 -5.654591 -0.854440 -0.350805 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5569786 0.2984956 0.2253055 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1414.8425141744 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65867445 A.U. after 12 cycles Convg = 0.6441D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000343459 -0.004630936 0.000457627 2 6 -0.000177322 -0.000279005 -0.000792710 3 7 -0.000090044 0.000268605 0.000292983 4 6 0.000419394 0.000065001 -0.000648075 5 6 0.000844349 0.001838822 -0.000027925 6 6 -0.003331450 0.005304061 -0.003166898 7 6 0.000533734 -0.003150601 0.002440785 8 14 0.000403599 0.000762965 -0.000534235 9 6 0.001004545 -0.000282620 -0.000048304 10 6 -0.000130876 0.000145807 0.000337194 11 6 -0.000094627 -0.000030268 -0.000309086 12 14 0.001166937 0.001545975 0.000026577 13 6 -0.000526971 -0.001900948 0.000406506 14 6 0.000072469 0.000599391 -0.000230262 15 6 -0.001046481 -0.000172267 0.000681082 16 6 0.000116649 -0.000076556 -0.000099509 17 1 -0.000231217 -0.000469267 -0.000134703 18 1 0.000016703 0.000056374 -0.000089240 19 1 0.000018067 -0.000203966 -0.000040236 20 1 0.002329344 0.000867286 -0.002357254 21 1 -0.001839112 0.001192945 0.000480016 22 1 0.000357623 0.000567167 -0.000035405 23 1 0.000199941 -0.000558180 0.000998913 24 1 0.000132916 0.000676876 0.000204517 25 1 -0.000156839 -0.000056577 0.000002992 26 1 0.000207077 -0.000129496 -0.000018197 27 1 0.001190489 -0.000452713 -0.000346892 28 1 -0.000042391 0.000021891 0.000110492 29 1 -0.000420382 -0.000042697 0.000006773 30 1 0.000099581 0.000088404 -0.000175001 31 1 -0.000016381 -0.000165604 -0.000064847 32 1 -0.000227593 0.000489345 0.000087284 33 1 -0.000678300 0.000108868 -0.000256308 34 1 0.000220526 -0.000256064 0.000327584 35 1 -0.000039884 0.000032142 -0.000118666 36 1 -0.000092740 0.000462354 0.000151209 37 1 -0.000098610 -0.000446173 0.000055183 38 1 -0.000138401 -0.001117606 0.002633031 39 1 0.000402212 -0.000686028 -0.000272083 40 1 0.000001857 0.000002791 0.000021057 41 1 -0.000008987 -0.000007324 0.000016575 42 1 -0.000005945 0.000017827 0.000027458 ------------------------------------------------------------------- Cartesian Forces: Max 0.005304061 RMS 0.001042757 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.003697( 1) 3 N 2 0.001632( 2) 1 -0.007887( 42) 4 C 3 0.004634( 3) 2 0.003280( 43) 1 0.013502( 82) 0 5 C 4 0.002493( 4) 3 0.005586( 44) 2 0.005897( 83) 0 6 C 1 -0.004234( 5) 2 -0.016664( 45) 3 0.014209( 84) 0 7 C 6 -0.006523( 6) 1 0.012860( 46) 2 0.006793( 85) 0 8 Si 7 -0.001468( 7) 6 -0.000324( 47) 1 0.007702( 86) 0 9 C 8 -0.000835( 8) 7 -0.003943( 48) 6 0.004301( 87) 0 10 C 8 -0.000099( 9) 7 -0.004717( 49) 6 -0.002616( 88) 0 11 C 8 -0.000096( 10) 7 0.002267( 50) 6 0.001360( 89) 0 12 Si 7 -0.002443( 11) 6 -0.013129( 51) 1 0.008010( 90) 0 13 C 12 -0.000041( 12) 7 -0.005857( 52) 6 -0.003255( 91) 0 14 C 12 -0.000600( 13) 7 -0.000143( 53) 6 -0.002716( 92) 0 15 C 12 -0.001785( 14) 7 -0.006324( 54) 6 0.012987( 93) 0 16 C 3 -0.000036( 15) 2 0.000282( 55) 1 0.000135( 94) 0 17 H 1 0.000272( 16) 2 0.000017( 56) 3 -0.000828( 95) 0 18 H 2 -0.000061( 17) 1 -0.000136( 57) 6 -0.000097( 96) 0 19 H 4 -0.000006( 18) 3 0.000091( 58) 2 0.000368( 97) 0 20 H 5 0.003090( 19) 4 0.002321( 59) 3 -0.001641( 98) 0 21 H 7 -0.000539( 20) 6 -0.000696( 60) 1 0.004339( 99) 0 22 H 9 0.000108( 21) 8 -0.000563( 61) 7 -0.001195( 100) 0 23 H 9 0.000541( 22) 8 0.000014( 62) 7 -0.001915( 101) 0 24 H 9 -0.000592( 23) 8 0.000742( 63) 7 0.000364( 102) 0 25 H 10 0.000066( 24) 8 0.000106( 64) 7 -0.000282( 103) 0 26 H 10 0.000005( 25) 8 0.000017( 65) 7 -0.000471( 104) 0 27 H 10 0.001180( 26) 8 -0.000864( 66) 7 0.000760( 105) 0 28 H 11 0.000000( 27) 8 -0.000034( 67) 7 0.000231( 106) 0 29 H 11 -0.000327( 28) 8 -0.000184( 68) 7 0.000474( 107) 0 30 H 11 -0.000081( 29) 8 0.000393( 69) 7 0.000140( 108) 0 31 H 13 0.000008( 30) 12 0.000140( 70) 7 0.000325( 109) 0 32 H 13 0.000462( 31) 12 -0.000595( 71) 7 0.000052( 110) 0 33 H 13 0.000302( 32) 12 0.000427( 72) 7 0.001202( 111) 0 34 H 14 0.000016( 33) 12 0.000861( 73) 7 0.000419( 112) 0 35 H 14 0.000021( 34) 12 -0.000181( 74) 7 0.000178( 113) 0 36 H 14 0.000081( 35) 12 -0.000989( 75) 7 -0.000147( 114) 0 37 H 15 -0.000049( 36) 12 -0.000841( 76) 7 -0.000401( 115) 0 38 H 15 0.002266( 37) 12 -0.003290( 77) 7 0.001277( 116) 0 39 H 15 -0.000578( 38) 12 -0.000410( 78) 7 -0.001109( 117) 0 40 H 16 0.000005( 39) 3 0.000042( 79) 2 -0.000005( 118) 0 41 H 16 -0.000005( 40) 3 0.000039( 80) 2 0.000009( 119) 0 42 H 16 -0.000008( 41) 3 0.000065( 81) 2 0.000009( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.016664048 RMS 0.003904630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 7 out of a maximum of 130 on scan point 8 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 3 4 5 6 7 Trust test= 8.79D-01 RLast= 1.05D-01 DXMaxT set to 1.00D-01 Maximum step size ( 0.100) exceeded in linear search. -- Step size scaled by 0.997 Quartic linear search produced a step of 0.95666. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57874 -0.00370 -0.00055 0.00000 -0.00055 2.57819 r2 2.53711 0.00163 0.00078 0.00000 0.00078 2.53788 r3 2.53609 0.00463 -0.00004 0.00000 -0.00004 2.53604 r4 2.58049 0.00249 0.00026 0.00000 0.00026 2.58075 r5 2.65380 -0.00423 0.00034 0.00000 0.00034 2.65413 r6 2.90321 -0.00652 -0.00199 0.00000 -0.00199 2.90122 r7 3.70979 -0.00147 0.00223 0.00000 0.00223 3.71202 r8 3.58123 -0.00083 -0.00079 0.00000 -0.00079 3.58043 r9 3.55731 -0.00010 0.00038 0.00000 0.00038 3.55769 r10 3.55448 -0.00010 -0.00072 0.00000 -0.00072 3.55376 r11 3.68477 -0.00244 -0.00208 0.00000 -0.00208 3.68269 r12 3.55677 -0.00004 -0.00006 0.00000 -0.00006 3.55671 r13 3.57436 -0.00060 0.00010 0.00000 0.00010 3.57446 r14 3.57445 -0.00178 -0.00006 0.00000 -0.00006 3.57439 r15 2.82655 -0.00004 -0.00002 0.00000 -0.00002 2.82653 r16 2.00815 0.00027 0.00064 0.00000 0.00064 2.00879 r17 2.01949 -0.00006 -0.00001 0.00000 -0.00001 2.01948 r18 2.02120 -0.00001 0.00001 0.00000 0.00001 2.02121 r19 2.00499 0.00309 0.00048 0.00000 0.00048 2.00547 r20 2.07901 -0.00054 -0.00080 0.00000 -0.00080 2.07821 r21 2.05837 0.00011 0.00014 0.00000 0.00014 2.05850 r22 2.05069 0.00054 -0.00034 0.00000 -0.00034 2.05036 r23 2.05677 -0.00059 -0.00004 0.00000 -0.00004 2.05673 r24 2.05774 0.00007 -0.00001 0.00000 -0.00001 2.05774 r25 2.05793 0.00000 -0.00004 0.00000 -0.00004 2.05789 r26 2.04149 0.00118 0.00033 0.00000 0.00033 2.04182 r27 2.05617 0.00000 -0.00001 0.00000 -0.00001 2.05616 r28 2.05079 -0.00033 -0.00015 0.00000 -0.00015 2.05064 r29 2.05674 -0.00008 -0.00003 0.00000 -0.00003 2.05671 r30 2.05848 0.00001 -0.00014 0.00000 -0.00014 2.05834 r31 2.04791 0.00046 0.00028 0.00000 0.00028 2.04819 r32 2.05310 0.00030 0.00021 0.00000 0.00021 2.05331 r33 2.05716 0.00002 0.00000 0.00000 0.00000 2.05716 r34 2.05743 0.00002 -0.00009 0.00000 -0.00009 2.05734 r35 2.05160 0.00008 0.00003 0.00000 0.00003 2.05163 r36 2.05803 -0.00005 0.00020 0.00000 0.00020 2.05823 r37 2.04735 0.00227 0.00041 0.00000 0.00041 2.04776 r38 2.05315 -0.00058 -0.00066 0.00000 -0.00066 2.05249 r39 2.03633 0.00000 0.00000 0.00000 0.00000 2.03633 r40 2.03962 0.00000 0.00003 0.00000 0.00003 2.03965 r41 2.03922 -0.00001 -0.00001 0.00000 -0.00001 2.03921 a1 2.11767 -0.00789 -0.00025 0.00000 -0.00025 2.11742 a2 2.08011 0.00328 0.00048 0.00000 0.00048 2.08059 a3 2.12301 0.00559 0.00001 0.00000 0.00001 2.12302 a4 2.12195 -0.01666 -0.00067 0.00000 -0.00067 2.12128 a5 2.10343 0.01286 -0.00211 0.00000 -0.00211 2.10132 a6 2.03826 -0.00032 -0.00565 0.00000 -0.00565 2.03261 a7 2.02877 -0.00394 -0.00096 0.00000 -0.00096 2.02781 a8 1.88609 -0.00472 -0.00209 0.00000 -0.00209 1.88401 a9 1.92238 0.00227 0.00215 0.00000 0.00215 1.92453 a10 2.02203 -0.01313 0.00105 0.00000 0.00105 2.02308 a11 1.96026 -0.00586 -0.00598 0.00000 -0.00598 1.95427 a12 1.89178 -0.00014 -0.00027 0.00000 -0.00027 1.89151 a13 1.97563 -0.00632 0.00445 0.00000 0.00445 1.98008 a14 2.11341 0.00028 -0.00042 0.00000 -0.00042 2.11300 a15 2.05704 0.00002 0.00120 0.00000 0.00120 2.05824 a16 2.12405 -0.00014 0.00044 0.00000 0.00044 2.12449 a17 2.03806 0.00009 -0.00006 0.00000 -0.00006 2.03800 a18 2.04459 0.00232 0.00107 0.00000 0.00107 2.04566 a19 1.81757 -0.00070 0.00242 0.00000 0.00242 1.81999 a20 1.84961 -0.00056 -0.00089 0.00000 -0.00089 1.84872 a21 2.00110 0.00001 0.00190 0.00000 0.00190 2.00300 a22 1.98134 0.00074 -0.00103 0.00000 -0.00103 1.98030 a23 1.88944 0.00011 0.00059 0.00000 0.00059 1.89003 a24 1.93198 0.00002 0.00023 0.00000 0.00023 1.93221 a25 2.02002 -0.00086 -0.00071 0.00000 -0.00071 2.01932 a26 1.91137 -0.00003 -0.00062 0.00000 -0.00062 1.91075 a27 1.98018 -0.00018 -0.00044 0.00000 -0.00044 1.97974 a28 1.94495 0.00039 0.00049 0.00000 0.00049 1.94544 a29 1.86776 0.00014 0.00187 0.00000 0.00187 1.86964 a30 1.99666 -0.00059 -0.00194 0.00000 -0.00194 1.99473 a31 1.96913 0.00043 -0.00005 0.00000 -0.00005 1.96908 a32 1.89719 0.00086 0.00102 0.00000 0.00102 1.89821 a33 1.92928 -0.00018 0.00078 0.00000 0.00078 1.93006 a34 2.02375 -0.00099 -0.00240 0.00000 -0.00240 2.02135 a35 1.89663 -0.00084 -0.00200 0.00000 -0.00200 1.89463 a36 2.03563 -0.00329 -0.00103 0.00000 -0.00103 2.03460 a37 1.92978 -0.00041 0.00249 0.00000 0.00249 1.93227 a38 1.89834 0.00004 -0.00006 0.00000 -0.00006 1.89828 a39 1.90282 0.00004 0.00011 0.00000 0.00011 1.90292 a40 1.90210 0.00007 0.00006 0.00000 0.00006 1.90216 d1 -0.00985 0.01350 0.00101 0.00000 0.00101 -0.00884 d2 0.00590 0.00590 -0.00096 0.00000 -0.00096 0.00494 d3 0.00274 0.01421 0.00221 0.00000 0.00221 0.00495 d4 3.13113 0.00679 0.00575 0.00000 0.00575 3.13688 d6 5.72009 0.00430 0.01244 0.00000 0.01244 5.73253 d7 3.70769 -0.00262 0.01122 0.00000 0.01122 3.71891 d8 1.55790 0.00136 0.01229 0.00000 0.01229 1.57019 d10 3.14069 -0.00326 -0.02754 0.00000 -0.02754 3.11316 d11 1.10609 -0.00272 -0.02596 0.00000 -0.02596 1.08013 d12 5.21849 0.01299 -0.02189 0.00000 -0.02189 5.19660 d13 3.12757 0.00013 0.00002 0.00000 0.00002 3.12759 d14 3.13041 -0.00083 0.00077 0.00000 0.00077 3.13118 d15 3.14537 -0.00010 0.00066 0.00000 0.00066 3.14604 d16 3.14763 0.00037 -0.00120 0.00000 -0.00120 3.14643 d17 3.15343 -0.00164 -0.00133 0.00000 -0.00133 3.15210 d18 5.08455 0.00434 0.04287 0.00000 0.04287 5.12742 d19 3.26802 -0.00119 -0.02740 0.00000 -0.02740 3.24062 d20 1.21924 -0.00192 -0.02912 0.00000 -0.02912 1.19013 d21 5.28896 0.00036 -0.02908 0.00000 -0.02908 5.25988 d22 3.15482 -0.00028 -0.00681 0.00000 -0.00681 3.14802 d23 1.11747 -0.00047 -0.00742 0.00000 -0.00742 1.11005 d24 5.25224 0.00076 -0.00674 0.00000 -0.00674 5.24550 d25 3.20662 0.00023 0.01108 0.00000 0.01108 3.21770 d26 1.11868 0.00047 0.01230 0.00000 0.01230 1.13098 d27 5.27520 0.00014 0.01155 0.00000 0.01155 5.28675 d28 3.13810 0.00032 0.01612 0.00000 0.01612 3.15422 d29 1.07497 0.00005 0.01627 0.00000 0.01627 1.09123 d30 5.18526 0.00120 0.01812 0.00000 0.01812 5.20338 d31 2.97496 0.00042 0.00131 0.00000 0.00131 2.97627 d32 0.93256 0.00018 -0.00016 0.00000 -0.00016 0.93240 d33 5.07972 -0.00015 0.00034 0.00000 0.00034 5.08005 d34 2.98016 -0.00040 -0.00540 0.00000 -0.00540 2.97476 d35 0.86542 0.00128 -0.00315 0.00000 -0.00315 0.86227 d36 5.02066 -0.00111 -0.00544 0.00000 -0.00544 5.01522 d37 0.08155 0.00000 0.00304 0.00000 0.00304 0.08459 d38 4.27572 0.00001 0.00299 0.00000 0.00299 4.27870 d39 2.16643 0.00001 0.00291 0.00000 0.00291 2.16934 d5 7.03948 0.00770 0.04180 0.00000 0.04180 7.08128 d9 3.14159 0.00801 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.016664 0.002500 NO RMS Force 0.003852 0.001667 NO Maximum Displacement 0.042867 0.010000 NO RMS Displacement 0.009167 0.006667 NO Predicted change in Energy=-3.985439D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.364319( 1) 3 3 N 2 1.342990( 2) 1 121.319( 42) 4 4 C 3 1.342015( 3) 2 119.209( 43) 1 -0.506( 82) 0 5 5 C 4 1.365674( 4) 3 121.640( 44) 2 0.283( 83) 0 6 6 C 1 1.404507( 5) 2 121.540( 45) 3 0.284( 84) 0 7 7 C 6 1.535259( 6) 1 120.397( 46) 2 179.730( 85) 0 8 8 Si 7 1.964318( 7) 6 116.460( 47) 1 405.727( 86) 0 9 9 C 8 1.894684( 8) 7 116.185( 48) 6 328.450( 87) 0 10 10 C 8 1.882649( 9) 7 107.946( 49) 6 213.078( 88) 0 11 11 C 8 1.880570( 10) 7 110.267( 50) 6 89.965( 89) 0 12 12 Si 7 1.948795( 11) 6 115.914( 51) 1 180.000( 90) 0 13 13 C 12 1.882132( 12) 7 111.972( 52) 6 178.371( 91) 0 14 14 C 12 1.891521( 13) 7 108.376( 53) 6 61.887( 92) 0 15 15 C 12 1.891485( 14) 7 113.450( 54) 6 297.743( 93) 0 16 16 C 3 1.495736( 15) 2 121.066( 55) 1 179.198( 94) 0 17 17 H 1 1.063004( 16) 2 117.929( 56) 3 179.403( 95) 0 18 18 H 2 1.068660( 17) 1 121.724( 57) 6 180.255( 96) 0 19 19 H 4 1.069578( 18) 3 116.769( 58) 2 180.277( 97) 0 20 20 H 5 1.061248( 19) 4 117.208( 59) 3 180.602( 98) 0 21 21 H 7 1.099740( 20) 6 104.278( 60) 1 293.779( 99) 0 22 22 H 9 1.089313( 21) 8 105.924( 61) 7 185.674(100) 0 23 23 H 9 1.085002( 22) 8 114.763( 62) 7 68.189(101) 0 24 24 H 9 1.088373( 23) 8 113.463( 63) 7 301.369(102) 0 25 25 H 10 1.088908( 24) 8 108.291( 64) 7 180.368(103) 0 26 26 H 10 1.088989( 25) 8 110.708( 65) 7 63.601(104) 0 27 27 H 10 1.080484( 26) 8 115.698( 66) 7 300.545(105) 0 28 28 H 11 1.088072( 27) 8 109.478( 67) 7 184.361(106) 0 29 29 H 11 1.085152( 28) 8 113.431( 68) 7 64.801(107) 0 30 30 H 11 1.088364( 29) 8 111.465( 69) 7 302.908(108) 0 31 31 H 13 1.089227( 30) 12 107.122( 70) 7 180.724(109) 0 32 32 H 13 1.083858( 31) 12 114.289( 71) 7 62.523(110) 0 33 33 H 13 1.086565( 32) 12 112.820( 72) 7 298.132(111) 0 34 34 H 14 1.088602( 33) 12 108.759( 73) 7 170.528(112) 0 35 35 H 14 1.088697( 34) 12 110.584( 74) 7 53.423(113) 0 36 36 H 14 1.085674( 35) 12 115.815( 75) 7 291.066(114) 0 37 37 H 15 1.089167( 36) 12 108.555( 76) 7 170.441(115) 0 38 38 H 15 1.083628( 37) 12 116.574( 77) 7 49.405(116) 0 39 39 H 15 1.086132( 38) 12 110.711( 78) 7 287.351(117) 0 40 40 H 16 1.077579( 39) 3 108.764( 79) 2 4.847(118) 0 41 41 H 16 1.079335( 40) 3 109.029( 80) 2 245.152(119) 0 42 42 H 16 1.079105( 41) 3 108.986( 81) 2 124.294(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.364319 3 7 0 1.147294 0.000000 2.062415 4 6 0 2.315627 -0.010350 1.402192 5 6 0 2.367311 -0.015151 0.037505 6 6 0 1.197006 -0.005931 -0.734698 7 6 0 1.166339 -0.012015 -2.269639 8 14 0 -0.075353 1.246823 -3.125252 9 6 0 -1.665799 1.631789 -2.170207 10 6 0 -0.704829 0.452657 -4.711893 11 6 0 0.778528 2.892878 -3.438192 12 14 0 2.901818 -0.019897 -3.156122 13 6 0 2.735136 -0.076631 -5.030000 14 6 0 3.813682 -1.603513 -2.667743 15 6 0 3.943435 1.514791 -2.785335 16 6 0 1.140743 0.017937 3.558029 17 1 0 -0.939148 -0.009780 -0.497879 18 1 0 -0.908992 0.000465 1.926253 19 1 0 3.204825 -0.014565 1.996590 20 1 0 3.328678 -0.033280 -0.411596 21 1 0 0.728845 -0.987268 -2.528305 22 1 0 -2.268162 2.253807 -2.831158 23 1 0 -1.521061 2.196771 -1.255289 24 1 0 -2.268924 0.750605 -1.959706 25 1 0 -1.389038 1.148886 -5.194431 26 1 0 -1.275902 -0.447991 -4.491429 27 1 0 0.051682 0.195279 -5.439144 28 1 0 0.059709 3.603787 -3.840446 29 1 0 1.594926 2.827019 -4.150028 30 1 0 1.173508 3.318050 -2.517455 31 1 0 3.743595 -0.091320 -5.441351 32 1 0 2.232500 0.782424 -5.459103 33 1 0 2.236704 -0.975793 -5.381706 34 1 0 4.705450 -1.698480 -3.284821 35 1 0 3.196189 -2.477724 -2.867039 36 1 0 4.135206 -1.663820 -1.632527 37 1 0 4.948296 1.353687 -3.173386 38 1 0 4.044290 1.791882 -1.742598 39 1 0 3.543945 2.383730 -3.300150 40 1 0 0.121973 -0.056760 3.901108 41 1 0 1.574694 0.944859 3.900762 42 1 0 1.707987 -0.824933 3.921723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364319 0.000000 3 N 2.360050 1.342990 0.000000 4 C 2.707098 2.315960 1.342015 0.000000 5 C 2.367657 2.713821 2.364092 1.365674 0.000000 6 C 1.404507 2.416347 2.797561 2.411977 1.402140 7 C 2.551813 3.816561 4.332112 3.847494 2.601010 8 Si 3.365627 4.660096 5.473693 5.272098 4.190729 9 C 3.185502 4.234442 5.337726 5.595571 4.883890 10 C 4.785772 6.133680 7.037507 6.835171 5.675709 11 C 4.560265 5.660297 6.225866 5.849848 4.802221 12 Si 4.287429 5.371716 5.505622 4.595860 3.238050 13 C 5.726058 6.955153 7.268387 6.446198 5.081208 14 C 4.922629 5.776933 5.661738 4.620250 3.454454 15 C 5.059976 5.921562 5.797730 4.744596 3.576774 16 C 3.736467 2.472646 1.495736 2.455358 3.728223 17 H 1.063004 2.085636 3.302793 3.768798 3.349528 18 H 2.129957 1.068660 2.060789 3.266944 3.781768 19 H 3.775908 3.266631 2.058635 1.069578 2.130597 20 H 3.354194 3.772941 3.298526 2.077649 1.061248 21 H 2.810381 4.081475 4.714287 4.349834 3.195773 22 H 4.270791 5.275057 6.379031 6.637679 5.904660 23 H 2.952149 3.741895 4.790937 5.162729 4.656539 24 H 3.090610 4.093967 5.330235 5.735811 5.105870 25 H 5.498316 6.801953 7.772691 7.654006 6.545097 26 H 4.690582 6.009859 7.001817 6.915590 5.828516 27 H 5.442894 6.806461 7.583659 7.209134 5.949798 28 H 5.266866 6.330911 7.000992 6.755473 5.784483 29 H 5.268640 6.398739 6.840092 6.276721 5.119565 30 H 4.327142 5.239728 5.655559 5.267478 4.366144 31 H 6.605387 7.767882 7.940757 6.991404 5.649586 32 H 5.949626 7.221865 7.639573 6.907443 5.555807 33 H 5.909126 7.173832 7.586430 6.852706 5.505246 34 H 5.984659 6.829393 6.643662 5.525317 4.397538 35 H 4.957283 5.853130 5.885287 5.008958 3.897138 36 H 4.746932 5.371155 5.034730 3.905681 2.938123 37 H 6.032286 6.849005 6.610121 5.452289 4.341085 38 H 4.754342 5.405558 5.107010 4.015722 3.040788 39 H 5.397472 6.324475 6.339022 5.417786 4.275399 40 H 3.903427 2.540354 2.106015 3.325486 4.468859 41 H 4.311423 3.131447 2.110675 2.775654 4.058893 42 H 4.356333 3.184030 2.109956 2.716764 4.022139 6 7 8 9 10 6 C 0.000000 7 C 1.535259 0.000000 8 Si 2.983795 1.964318 0.000000 9 C 3.597008 3.276123 1.894684 0.000000 10 C 4.432308 3.111558 1.882649 2.962091 0.000000 11 C 3.985862 3.155046 1.880570 3.028674 3.126874 12 Si 2.961397 1.948795 3.235595 4.956129 3.956214 13 C 4.562944 3.175672 3.643959 5.519542 3.494953 14 C 3.624352 3.114447 4.843379 6.382745 5.368736 15 C 3.749744 3.210816 4.042030 5.644074 5.142578 16 C 4.293162 5.827800 6.903281 6.579809 8.484499 17 H 2.149245 2.751765 3.037808 2.453457 4.245782 18 H 3.393512 4.681096 5.269351 4.473808 6.656661 19 H 3.389888 4.728227 6.211596 6.617828 7.778652 20 H 2.156193 2.851050 4.537622 5.550673 5.915899 21 H 2.097433 1.099740 2.448313 3.566793 2.982760 22 H 4.637774 4.152716 2.430827 1.089313 3.037320 23 H 3.537061 3.623501 2.547398 1.085002 3.956801 24 H 3.753087 3.532517 2.533078 1.088373 3.179575 25 H 5.283033 4.053647 2.452930 3.075015 1.088908 26 H 4.519261 3.330311 2.485991 3.140951 1.088989 27 H 4.846036 3.366184 2.544794 3.962228 1.080484 28 H 4.895833 4.094642 2.466785 3.107387 3.357612 29 H 4.455157 3.432152 2.517344 3.997574 3.352933 30 H 3.771952 3.339281 2.493803 3.320500 4.068683 31 H 5.352101 4.087578 4.662542 6.552177 4.540539 32 H 4.900383 3.455505 3.314922 5.170589 3.048765 33 H 4.859659 3.429214 3.921378 5.687067 3.337923 34 H 4.655860 4.049700 5.617504 7.275017 5.994585 35 H 3.827972 3.249138 4.964061 6.404108 5.216182 36 H 3.491090 3.456666 5.331873 6.693414 6.114565 37 H 4.676316 4.121298 5.025016 6.695518 5.927620 38 H 3.514971 3.437210 4.379529 5.728315 5.758850 39 H 4.219022 3.529102 3.797692 5.383643 4.875873 40 H 4.759094 6.258659 7.148986 6.550435 8.667577 41 H 4.747014 6.257492 7.223483 6.915876 8.922797 42 H 4.755430 6.267948 7.558592 7.384411 9.055011 11 12 13 14 15 11 C 0.000000 12 Si 3.615547 0.000000 13 C 3.896171 1.882132 0.000000 14 C 5.479351 1.891521 3.012455 0.000000 15 C 3.513116 1.891485 3.005184 3.123217 0.000000 16 C 7.572555 6.941371 8.735288 6.966630 7.094640 17 H 4.474514 4.671121 5.834805 5.462389 5.603248 18 H 6.323847 6.352418 7.853347 6.780943 6.930965 19 H 6.623971 5.161616 7.042543 4.965024 5.074571 20 H 4.921986 2.777554 4.656589 2.791247 2.899842 21 H 3.985711 2.460035 3.333607 3.148877 4.081661 22 H 3.171628 5.657210 5.941283 7.203780 6.255572 23 H 3.246189 5.299872 6.126337 6.700498 5.715493 24 H 4.007770 5.362989 5.928881 6.560586 6.313402 25 H 3.290020 4.892055 4.305548 6.405322 5.862841 26 H 4.060961 4.406774 4.064037 5.528556 5.831359 27 H 3.436445 3.658109 2.728050 5.006891 4.891784 28 H 1.088072 4.655853 4.703023 6.525605 4.534368 29 H 1.085152 3.286449 3.241236 5.172008 3.016592 30 H 1.088364 3.812721 4.502824 5.587029 3.316022 31 H 4.659367 2.436383 1.089227 3.159832 3.110298 32 H 3.263760 2.528918 1.083858 3.998064 3.257714 33 H 4.568384 2.511840 1.086565 3.201013 3.982095 34 H 6.043576 2.467245 3.091631 1.088602 3.339950 35 H 5.917319 2.492216 3.264386 1.088697 4.062663 36 H 5.940640 2.558333 4.002772 1.085674 3.386636 37 H 4.452662 2.464772 3.223492 3.207500 1.089167 38 H 3.840889 2.566288 4.001529 3.526724 1.083628 39 H 2.815282 2.492086 3.114472 4.046086 1.086132 40 H 7.937049 7.585077 9.305574 7.692267 7.860144 41 H 7.634717 7.245110 9.063585 7.392735 7.116154 42 H 8.297852 7.222825 9.041478 6.961408 7.446889 16 17 18 19 20 16 C 0.000000 17 H 4.558191 0.000000 18 H 2.620002 2.424341 0.000000 19 H 2.588355 4.836828 4.114445 0.000000 20 H 4.532947 4.268763 4.839889 2.411442 0.000000 21 H 6.182520 2.803624 4.847805 5.248933 3.485640 22 H 7.579014 3.512021 5.436713 7.642397 6.512270 23 H 5.916126 2.404405 3.914153 6.148066 5.404157 24 H 6.527483 2.117410 4.184830 6.797035 5.860398 25 H 9.180653 4.858241 7.228655 8.612083 6.821281 26 H 8.417305 4.031609 6.443786 7.896781 6.165969 27 H 9.064580 5.043797 7.430337 8.079386 6.005595 28 H 8.292430 5.022782 6.868561 7.553490 5.972556 29 H 8.216530 5.273249 7.154034 6.960408 5.016281 30 H 6.913995 4.429047 5.923657 5.967342 4.506752 31 H 9.368864 6.809746 8.714159 7.457823 5.047173 32 H 9.115099 5.941437 8.063740 7.560949 5.229178 33 H 9.061318 5.905165 8.015905 7.503364 5.175203 34 H 7.904291 6.517687 7.846252 5.742887 3.594971 35 H 7.192682 5.366999 6.780087 5.451799 3.467285 36 H 6.223904 5.456404 6.393644 4.093426 2.190849 37 H 7.848161 6.609037 7.883232 5.624985 3.489172 38 H 6.298739 5.443341 6.419084 4.236683 2.369574 39 H 7.642445 5.803424 7.268003 5.824283 3.772535 40 H 1.077579 4.525403 2.228501 3.623941 5.374284 41 H 1.079335 5.155462 3.310478 2.683969 4.757063 42 H 1.079105 5.215810 3.392898 2.569700 4.693720 21 22 23 24 25 21 H 0.000000 22 H 4.424741 0.000000 23 H 4.101311 1.744928 0.000000 24 H 3.511427 1.737540 1.773950 0.000000 25 H 4.019553 2.752956 4.078275 3.375836 0.000000 26 H 2.857216 3.322769 4.186582 2.971926 1.748436 27 H 3.214024 4.052259 4.897360 4.219015 1.744972 28 H 4.821540 2.874038 3.340893 4.135259 3.155739 29 H 4.234249 4.122068 4.299547 4.902892 3.579239 30 H 4.328234 3.616091 3.179785 4.330496 4.293963 31 H 4.286873 6.960887 7.104581 6.998648 5.286114 32 H 3.739300 5.415443 5.810477 5.701719 3.649642 33 H 3.227331 6.101592 6.419756 5.915337 4.206583 34 H 4.109931 8.028552 7.619805 7.509716 6.992631 35 H 2.902411 7.228264 6.833820 6.411928 6.292325 36 H 3.586564 7.601818 6.858559 6.851961 7.149528 37 H 4.868261 7.280426 6.800182 7.343364 6.654951 38 H 4.396952 6.422257 5.601298 6.402192 6.469130 39 H 4.459166 5.832445 5.465409 6.184928 5.426552 40 H 6.524683 7.508320 5.862286 6.381016 9.298686 41 H 6.766201 7.861274 6.142951 7.011150 9.568065 42 H 6.525943 8.419607 6.808737 7.272506 9.828111 26 27 28 29 30 26 H 0.000000 27 H 1.753409 0.000000 28 H 4.315616 3.764814 0.000000 29 H 4.368513 3.312020 1.748171 0.000000 30 H 4.907061 4.421137 1.752854 1.756132 0.000000 31 H 5.121027 3.703020 5.457814 3.847206 5.174777 32 H 3.841770 2.258562 3.911670 2.510089 4.025439 33 H 3.661908 2.479723 5.299749 4.048492 5.269858 34 H 6.228660 5.466716 7.071469 5.559144 6.182964 35 H 5.172819 4.862982 6.911571 5.687742 6.148532 36 H 6.239523 5.884025 7.016571 5.740947 5.862916 37 H 6.612407 5.518369 5.422749 3.790729 4.305577 38 H 6.393555 5.670494 4.853952 3.587006 3.342302 39 H 5.715655 4.643330 3.730999 2.171974 2.665433 40 H 8.517147 9.343916 8.563594 8.677936 7.327552 41 H 8.971889 9.492906 8.324145 8.267900 6.854670 42 H 8.934584 9.560857 9.087444 8.860175 7.675479 31 32 33 34 35 31 H 0.000000 32 H 1.745609 0.000000 33 H 1.748304 1.759924 0.000000 34 H 2.856353 4.122847 3.318721 0.000000 35 H 3.552697 4.275050 3.082200 1.749181 0.000000 36 H 4.139234 4.924133 4.258408 1.748273 1.751632 37 H 2.946696 3.595329 4.201890 3.063840 4.224149 38 H 4.161447 4.256054 4.916350 3.872753 4.495907 39 H 3.278792 2.990844 4.162710 4.244264 4.893083 40 H 10.019924 9.631827 9.564902 8.679925 7.817908 41 H 9.646392 9.384357 9.502177 8.271728 7.755414 42 H 9.609841 9.531977 9.319661 7.853798 7.143791 36 37 38 39 40 36 H 0.000000 37 H 3.484352 0.000000 38 H 3.458649 1.748255 0.000000 39 H 4.417377 1.746214 1.739711 0.000000 40 H 7.022093 8.679356 7.117125 8.338105 0.000000 41 H 6.631644 7.848051 6.218027 7.602725 1.764551 42 H 6.119217 8.098553 6.662624 8.113057 1.762372 41 42 41 H 0.000000 42 H 1.774927 0.000000 Interatomic angles: C1-C2-N3=121.3193 C2-N3-C4=119.209 N3-C4-C5=121.6401 C2-C1-C6=121.5404 C1-C6-C7=120.3967 C6-C7-Si8=116.4601 C7-Si8-C9=116.185 C7-Si8-C10=107.9456 C9-Si8-C10=103.2884 C7-Si8-C11=110.2673 C9-Si8-C11=106.6892 C10-Si8-C11=112.3834 C6-C7-Si12=115.914 Si8-C7-Si12=111.5544 C7-Si12-C13=111.9717 C7-Si12-C14=108.3758 C13-Si12-C14=105.9333 C7-Si12-C15=113.4505 C13-Si12-C15=105.5689 C14-Si12-C15=111.297 C2-N3-C16=121.0659 C4-N3-C16=119.7244 C2-C1-H17=117.9285 C6-C1-H17=120.5251 C1-C2-H18=121.7241 N3-C2-H18=116.9566 N3-C4-H19=116.7688 C5-C4-H19=121.5911 C4-C5-H20=117.2078 C6-C7-H21=104.2775 Si8-C7-H21=102.3797 Si12-C7-H21=104.1045 Si8-C9-H22=105.9237 Si8-C9-H23=114.7634 H22-C9-H23=106.7424 Si8-C9-H24=113.463 H22-C9-H24=105.8569 H23-C9-H24=109.4161 Si8-C10-H25=108.291 Si8-C10-H26=110.7076 H25-C10-H26=106.7984 Si8-C10-H27=115.6982 H25-C10-H27=107.0963 H26-C10-H27=107.8438 Si8-C11-H28=109.4779 Si8-C11-H29=113.4306 H28-C11-H29=107.1072 Si8-C11-H30=111.4655 H28-C11-H30=107.2936 H29-C11-H30=107.7958 Si12-C13-H31=107.1223 Si12-C13-H32=114.2894 H31-C13-H32=106.8899 Si12-C13-H33=112.8199 H31-C13-H33=106.9362 H32-C13-H33=108.3614 Si12-C14-H34=108.7593 Si12-C14-H35=110.5842 H34-C14-H35=106.9066 Si12-C14-H36=115.8151 H34-C14-H36=107.0412 H35-C14-H36=107.3327 Si12-C15-H37=108.5545 Si12-C15-H38=116.5743 H37-C15-H38=107.1452 Si12-C15-H39=110.711 H37-C15-H39=106.7863 H38-C15-H39=106.6044 N3-C16-H40=108.7635 N3-C16-H41=109.0294 H40-C16-H41=109.7882 N3-C16-H42=108.986 H40-C16-H42=109.6045 H41-C16-H42=110.6354 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.773984 1.077992 -0.634778 2 6 0 -3.126077 1.052754 -0.454288 3 7 0 -3.746253 -0.038151 0.024175 4 6 0 -3.020192 -1.127236 0.320374 5 6 0 -1.665074 -1.152194 0.152753 6 6 0 -0.971803 -0.035145 -0.334662 7 6 0 0.546748 0.019984 -0.553717 8 14 0 1.465772 1.632754 0.088865 9 6 0 0.465399 3.241039 0.038877 10 6 0 2.905103 1.982121 -1.073304 11 6 0 2.023603 1.398841 1.869497 12 14 0 1.532758 -1.596959 -0.094282 13 6 0 3.372732 -1.425073 -0.451173 14 6 0 0.918727 -3.004037 -1.199248 15 6 0 1.411566 -2.057980 1.736152 16 6 0 -5.226755 -0.053532 0.236552 17 1 0 -1.340384 1.966278 -1.025823 18 1 0 -3.739697 1.896603 -0.685427 19 1 0 -3.554219 -1.975157 0.694329 20 1 0 -1.162088 -2.053379 0.399977 21 1 0 0.660615 0.102507 -1.644428 22 1 0 1.156246 4.031841 0.328645 23 1 0 -0.365568 3.281224 0.735374 24 1 0 0.115064 3.502661 -0.957806 25 1 0 3.422787 2.871890 -0.718290 26 1 0 2.544599 2.206791 -2.076029 27 1 0 3.642700 1.196791 -1.154879 28 1 0 2.461295 2.324662 2.237173 29 1 0 2.772279 0.622416 1.988675 30 1 0 1.185992 1.156007 2.520632 31 1 0 3.841654 -2.370027 -0.179900 32 1 0 3.868028 -0.651246 0.123825 33 1 0 3.583984 -1.257564 -1.503759 34 1 0 1.574763 -3.862981 -1.069307 35 1 0 0.974443 -2.718951 -2.248478 36 1 0 -0.094250 -3.345901 -1.010316 37 1 0 1.839884 -3.050027 1.872789 38 1 0 0.417193 -2.077325 2.166380 39 1 0 1.999415 -1.376104 2.343739 40 1 0 -5.639214 0.871823 -0.130560 41 1 0 -5.429863 -0.150800 1.292133 42 1 0 -5.651280 -0.881321 -0.310266 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5613041 0.2985298 0.2262867 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1416.6270984086 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65900979 A.U. after 12 cycles Convg = 0.6465D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000295061 -0.005475357 0.000440646 2 6 -0.000188033 -0.000197186 -0.000740323 3 7 -0.000140170 0.000221867 0.000258896 4 6 0.000400652 0.000119834 -0.000702557 5 6 0.000797043 0.001854071 0.000137791 6 6 -0.003311662 0.006688896 -0.003503033 7 6 0.000148491 -0.000459071 0.003084640 8 14 -0.000995805 0.000249624 -0.000124730 9 6 0.001020216 -0.000495744 -0.000155894 10 6 -0.000141103 0.000284199 0.000356872 11 6 -0.000199049 0.000280413 -0.000621110 12 14 0.001172561 -0.001376881 0.000103877 13 6 -0.000402779 -0.001341366 0.000447684 14 6 0.000363883 0.000472098 -0.000522011 15 6 -0.000993661 -0.000032055 0.000527966 16 6 0.000112825 -0.000074295 -0.000097278 17 1 -0.000486550 -0.000379964 -0.000364266 18 1 0.000023580 0.000026328 -0.000092232 19 1 0.000016813 -0.000179711 -0.000034647 20 1 0.002078219 0.000983306 -0.002147827 21 1 -0.000070508 0.001377775 -0.000404043 22 1 0.000342320 0.000597765 0.000051455 23 1 0.000243139 -0.000573389 0.001080373 24 1 0.000367168 0.000609777 0.000412441 25 1 -0.000163039 -0.000046569 -0.000018401 26 1 0.000215491 -0.000126923 -0.000001337 27 1 0.001144507 -0.000574681 -0.000327825 28 1 -0.000188301 -0.000102807 0.000186997 29 1 -0.001168321 0.000280986 0.000068318 30 1 0.000009455 0.000141934 -0.000341035 31 1 -0.000001529 -0.000211606 -0.000092899 32 1 -0.000082515 0.000296942 -0.000038990 33 1 -0.000725251 0.000123900 -0.000145193 34 1 0.000249774 -0.000308676 0.000327034 35 1 -0.000080810 0.000079241 -0.000088810 36 1 0.000035219 0.000221108 -0.000110614 37 1 -0.000113481 -0.000649993 0.000214854 38 1 -0.000180739 -0.001146472 0.002708086 39 1 0.001197494 -0.001161087 0.000195590 40 1 0.000006539 0.000001026 0.000031941 41 1 -0.000009246 -0.000013464 0.000014424 42 1 -0.000007777 0.000016207 0.000025168 ------------------------------------------------------------------- Cartesian Forces: Max 0.006688896 RMS 0.001111869 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.003347( 1) 3 N 2 0.001474( 2) 1 -0.007003( 42) 4 C 3 0.004197( 3) 2 0.003052( 43) 1 0.014409( 82) 0 5 C 4 0.002107( 4) 3 0.005029( 44) 2 0.006153( 83) 0 6 C 1 -0.003691( 5) 2 -0.014653( 45) 3 0.015077( 84) 0 7 C 6 -0.006778( 6) 1 0.010381( 46) 2 0.007254( 85) 0 8 Si 7 -0.000218( 7) 6 -0.006858( 47) 1 -0.003441( 86) 0 9 C 8 -0.000928( 8) 7 -0.005890( 48) 6 0.004931( 87) 0 10 C 8 -0.000165( 9) 7 -0.004543( 49) 6 -0.002453( 88) 0 11 C 8 -0.000059( 10) 7 0.007788( 50) 6 0.000980( 89) 0 12 Si 7 -0.001194( 11) 6 -0.016326( 51) 1 0.024350( 90) 0 13 C 12 -0.000028( 12) 7 -0.004984( 52) 6 -0.002538( 91) 0 14 C 12 -0.000216( 13) 7 0.001754( 53) 6 -0.000802( 92) 0 15 C 12 -0.001761( 14) 7 -0.003998( 54) 6 0.017080( 93) 0 16 C 3 -0.000027( 15) 2 0.000306( 55) 1 0.000154( 94) 0 17 H 1 0.000604( 16) 2 0.000185( 56) 3 -0.000665( 95) 0 18 H 2 -0.000069( 17) 1 -0.000133( 57) 6 -0.000045( 96) 0 19 H 4 -0.000005( 18) 3 0.000080( 58) 2 0.000324( 97) 0 20 H 5 0.002775( 19) 4 0.002149( 59) 3 -0.001829( 98) 0 21 H 7 -0.001099( 20) 6 0.001439( 60) 1 0.001242( 99) 0 22 H 9 0.000121( 21) 8 -0.000371( 61) 7 -0.001298( 100) 0 23 H 9 0.000645( 22) 8 -0.000104( 62) 7 -0.001985( 101) 0 24 H 9 -0.000617( 23) 8 0.000604( 63) 7 0.000863( 102) 0 25 H 10 0.000081( 24) 8 0.000139( 64) 7 -0.000262( 103) 0 26 H 10 -0.000008( 25) 8 -0.000032( 65) 7 -0.000480( 104) 0 27 H 10 0.001159( 26) 8 -0.000830( 66) 7 0.000900( 105) 0 28 H 11 -0.000012( 27) 8 -0.000442( 67) 7 0.000361( 106) 0 29 H 11 -0.000941( 28) 8 0.000175( 68) 7 0.001403( 107) 0 30 H 11 -0.000230( 29) 8 0.000595( 69) 7 -0.000016( 108) 0 31 H 13 0.000037( 30) 12 0.000190( 70) 7 0.000411( 109) 0 32 H 13 0.000289( 31) 12 -0.000184( 71) 7 0.000131( 110) 0 33 H 13 0.000277( 32) 12 0.000217( 72) 7 0.001304( 111) 0 34 H 14 0.000046( 33) 12 0.000974( 73) 7 0.000381( 112) 0 35 H 14 -0.000002( 34) 12 -0.000281( 74) 7 0.000088( 113) 0 36 H 14 -0.000107( 35) 12 -0.000342( 75) 7 -0.000281( 114) 0 37 H 15 -0.000085( 36) 12 -0.001130( 76) 7 -0.000811( 115) 0 38 H 15 0.002296( 37) 12 -0.003494( 77) 7 0.001293( 116) 0 39 H 15 -0.001462( 38) 12 0.000599( 78) 7 -0.001484( 117) 0 40 H 16 0.000004( 39) 3 0.000066( 79) 2 0.000000( 118) 0 41 H 16 -0.000011( 40) 3 0.000038( 80) 2 0.000005( 119) 0 42 H 16 -0.000008( 41) 3 0.000061( 81) 2 0.000005( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.024350067 RMS 0.004569649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 8 out of a maximum of 130 on scan point 8 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 3 4 5 7 8 Eigenvalues --- -0.00407 0.00021 0.00081 0.00181 0.00344 Eigenvalues --- 0.00655 0.00938 0.02285 0.03585 0.04067 Eigenvalues --- 0.04695 0.06836 0.07544 0.07681 0.07773 Eigenvalues --- 0.07883 0.08000 0.08071 0.08167 0.08264 Eigenvalues --- 0.08444 0.08631 0.09082 0.09336 0.09688 Eigenvalues --- 0.09808 0.10591 0.13148 0.13237 0.15864 Eigenvalues --- 0.16754 0.17704 0.17834 0.18320 0.18606 Eigenvalues --- 0.18706 0.19313 0.19606 0.19886 0.20072 Eigenvalues --- 0.20518 0.20851 0.21249 0.21777 0.22296 Eigenvalues --- 0.23059 0.24294 0.26032 0.27355 0.28274 Eigenvalues --- 0.29932 0.30116 0.30231 0.30616 0.31072 Eigenvalues --- 0.31444 0.31506 0.31733 0.32300 0.32457 Eigenvalues --- 0.32601 0.32907 0.33136 0.33587 0.33741 Eigenvalues --- 0.33817 0.34112 0.34257 0.34531 0.35098 Eigenvalues --- 0.35137 0.35624 0.36237 0.36404 0.37620 Eigenvalues --- 0.37744 0.38328 0.38341 0.38361 0.38404 Eigenvalues --- 0.38439 0.38499 0.38520 0.38546 0.38586 Eigenvalues --- 0.38618 0.38758 0.38980 0.39180 0.39289 Eigenvalues --- 0.39446 0.39512 0.39888 0.39973 0.40524 Eigenvalues --- 0.40732 0.41105 0.41222 0.41263 0.41319 Eigenvalues --- 0.41617 0.43902 0.44680 0.46338 0.47270 Eigenvalues --- 0.48809 0.49524 0.50108 0.51849 0.56235 Eigenvalues --- 0.58084 0.60238 0.61844 0.75990 0.84037 Eigenvalues --- 0.96131 2.12077 3.47076 24.160121000.00000 RFO step: Lambda=-6.42533037D-03. Quartic linear search produced a step of -0.02279. Maximum step size ( 0.100) exceeded in Quadratic search. -- Step size scaled by 0.079 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57819 -0.00335 0.00001 -0.00036 -0.00035 2.57784 r2 2.53788 0.00147 -0.00002 0.00031 0.00029 2.53817 r3 2.53604 0.00420 0.00000 0.00009 0.00009 2.53613 r4 2.58075 0.00211 -0.00001 -0.00011 -0.00012 2.58063 r5 2.65413 -0.00369 -0.00001 0.00015 0.00014 2.65427 r6 2.90122 -0.00678 0.00005 -0.00281 -0.00277 2.89845 r7 3.71202 -0.00022 -0.00005 0.00340 0.00335 3.71537 r8 3.58043 -0.00093 0.00002 -0.00093 -0.00091 3.57952 r9 3.55769 -0.00017 -0.00001 0.00006 0.00005 3.55774 r10 3.55376 -0.00006 0.00002 -0.00052 -0.00051 3.55326 r11 3.68269 -0.00119 0.00005 0.00013 0.00017 3.68286 r12 3.55671 -0.00003 0.00000 -0.00018 -0.00018 3.55653 r13 3.57446 -0.00022 0.00000 0.00042 0.00042 3.57488 r14 3.57439 -0.00176 0.00000 -0.00067 -0.00067 3.57372 r15 2.82653 -0.00003 0.00000 -0.00007 -0.00007 2.82647 r16 2.00879 0.00060 -0.00001 0.00028 0.00027 2.00905 r17 2.01948 -0.00007 0.00000 0.00001 0.00001 2.01949 r18 2.02121 0.00000 0.00000 -0.00002 -0.00002 2.02119 r19 2.00547 0.00277 -0.00001 0.00026 0.00025 2.00572 r20 2.07821 -0.00110 0.00002 -0.00089 -0.00087 2.07734 r21 2.05850 0.00012 0.00000 0.00030 0.00029 2.05880 r22 2.05036 0.00064 0.00001 -0.00018 -0.00017 2.05018 r23 2.05673 -0.00062 0.00000 -0.00028 -0.00028 2.05645 r24 2.05774 0.00008 0.00000 -0.00010 -0.00010 2.05764 r25 2.05789 -0.00001 0.00000 -0.00015 -0.00015 2.05774 r26 2.04182 0.00116 -0.00001 0.00092 0.00092 2.04274 r27 2.05616 -0.00001 0.00000 0.00015 0.00015 2.05631 r28 2.05064 -0.00094 0.00000 -0.00056 -0.00055 2.05009 r29 2.05671 -0.00023 0.00000 -0.00017 -0.00017 2.05654 r30 2.05834 0.00004 0.00000 -0.00010 -0.00010 2.05824 r31 2.04819 0.00029 -0.00001 0.00052 0.00051 2.04871 r32 2.05331 0.00028 0.00000 -0.00003 -0.00003 2.05328 r33 2.05716 0.00005 0.00000 0.00003 0.00003 2.05719 r34 2.05734 0.00000 0.00000 -0.00004 -0.00004 2.05730 r35 2.05163 -0.00011 0.00000 -0.00003 -0.00003 2.05159 r36 2.05823 -0.00009 0.00000 0.00028 0.00027 2.05850 r37 2.04776 0.00230 -0.00001 0.00029 0.00028 2.04804 r38 2.05249 -0.00146 0.00002 -0.00119 -0.00117 2.05132 r39 2.03633 0.00000 0.00000 0.00004 0.00004 2.03637 r40 2.03965 -0.00001 0.00000 0.00003 0.00003 2.03967 r41 2.03921 -0.00001 0.00000 -0.00005 -0.00005 2.03916 a1 2.11742 -0.00700 0.00001 0.00001 0.00001 2.11743 a2 2.08059 0.00305 -0.00001 0.00010 0.00008 2.08067 a3 2.12302 0.00503 0.00000 0.00000 0.00000 2.12302 a4 2.12128 -0.01465 0.00002 -0.00015 -0.00014 2.12114 a5 2.10132 0.01038 0.00005 -0.00022 -0.00017 2.10115 a6 2.03261 -0.00686 0.00013 -0.00393 -0.00380 2.02881 a7 2.02781 -0.00589 0.00002 -0.00161 -0.00159 2.02622 a8 1.88401 -0.00454 0.00005 -0.00378 -0.00374 1.88027 a9 1.92453 0.00779 -0.00005 0.00817 0.00812 1.93265 a10 2.02308 -0.01633 -0.00002 -0.00032 -0.00034 2.02274 a11 1.95427 -0.00498 0.00014 -0.00705 -0.00692 1.94736 a12 1.89151 0.00175 0.00001 -0.00068 -0.00067 1.89084 a13 1.98008 -0.00400 -0.00010 0.00756 0.00746 1.98754 a14 2.11300 0.00031 0.00001 -0.00043 -0.00042 2.11258 a15 2.05824 0.00019 -0.00003 0.00048 0.00045 2.05869 a16 2.12449 -0.00013 -0.00001 0.00009 0.00008 2.12457 a17 2.03800 0.00008 0.00000 -0.00002 -0.00002 2.03798 a18 2.04566 0.00215 -0.00002 0.00056 0.00054 2.04620 a19 1.81999 0.00144 -0.00006 0.00318 0.00312 1.82311 a20 1.84872 -0.00037 0.00002 -0.00237 -0.00235 1.84637 a21 2.00300 -0.00010 -0.00004 0.00189 0.00185 2.00485 a22 1.98030 0.00060 0.00002 0.00090 0.00093 1.98123 a23 1.89003 0.00014 -0.00001 0.00218 0.00217 1.89220 a24 1.93221 -0.00003 -0.00001 0.00187 0.00187 1.93408 a25 2.01932 -0.00083 0.00002 -0.00432 -0.00431 2.01501 a26 1.91075 -0.00044 0.00001 -0.00358 -0.00357 1.90718 a27 1.97974 0.00017 0.00001 0.00080 0.00081 1.98054 a28 1.94544 0.00060 -0.00001 0.00226 0.00224 1.94768 a29 1.86964 0.00019 -0.00004 0.00294 0.00290 1.87253 a30 1.99473 -0.00018 0.00004 -0.00177 -0.00173 1.99300 a31 1.96908 0.00022 0.00000 -0.00084 -0.00084 1.96824 a32 1.89821 0.00097 -0.00002 0.00041 0.00038 1.89859 a33 1.93006 -0.00028 -0.00002 0.00061 0.00059 1.93065 a34 2.02135 -0.00034 0.00005 -0.00080 -0.00075 2.02061 a35 1.89463 -0.00113 0.00005 -0.00412 -0.00407 1.89056 a36 2.03460 -0.00349 0.00002 -0.00104 -0.00102 2.03359 a37 1.93227 0.00060 -0.00006 0.00445 0.00439 1.93666 a38 1.89828 0.00007 0.00000 0.00014 0.00014 1.89842 a39 1.90292 0.00004 0.00000 0.00009 0.00008 1.90301 a40 1.90216 0.00006 0.00000 -0.00008 -0.00008 1.90208 d1 -0.00884 0.01441 -0.00002 0.00043 0.00041 -0.00843 d2 0.00494 0.00615 0.00002 -0.00003 0.00000 0.00493 d3 0.00495 0.01508 -0.00005 0.00056 0.00051 0.00547 d4 3.13688 0.00725 -0.00013 0.00602 0.00589 3.14277 d6 5.73253 0.00493 -0.00028 0.01265 0.01237 5.74490 d7 3.71891 -0.00245 -0.00026 0.01056 0.01031 3.72922 d8 1.57019 0.00098 -0.00028 0.01180 0.01152 1.58170 d10 3.11316 -0.00254 0.00063 -0.00868 -0.00805 3.10511 d11 1.08013 -0.00080 0.00059 -0.00439 -0.00380 1.07633 d12 5.19660 0.01708 0.00050 -0.00038 0.00012 5.19672 d13 3.12759 0.00015 0.00000 0.00159 0.00159 3.12918 d14 3.13118 -0.00067 -0.00002 -0.00031 -0.00033 3.13085 d15 3.14604 -0.00005 -0.00002 0.00086 0.00084 3.14688 d16 3.14643 0.00032 0.00003 -0.00052 -0.00049 3.14594 d17 3.15210 -0.00183 0.00003 -0.00152 -0.00149 3.15061 d18 5.12742 0.00124 -0.00098 0.00788 0.00691 5.13432 d19 3.24062 -0.00130 0.00062 -0.02676 -0.02613 3.21448 d20 1.19013 -0.00198 0.00066 -0.02510 -0.02444 1.16569 d21 5.25988 0.00086 0.00066 -0.02621 -0.02555 5.23433 d22 3.14802 -0.00026 0.00016 -0.01543 -0.01527 3.13275 d23 1.11005 -0.00048 0.00017 -0.01845 -0.01828 1.09177 d24 5.24550 0.00090 0.00015 -0.01615 -0.01600 5.22951 d25 3.21770 0.00036 -0.00025 0.03035 0.03010 3.24780 d26 1.13098 0.00140 -0.00028 0.03315 0.03286 1.16385 d27 5.28675 -0.00002 -0.00026 0.02949 0.02922 5.31597 d28 3.15422 0.00041 -0.00037 0.02265 0.02228 3.17650 d29 1.09123 0.00013 -0.00037 0.02154 0.02117 1.11241 d30 5.20338 0.00130 -0.00041 0.02440 0.02399 5.22737 d31 2.97627 0.00038 -0.00003 -0.00410 -0.00413 2.97214 d32 0.93240 0.00009 0.00000 -0.00476 -0.00476 0.92764 d33 5.08005 -0.00028 -0.00001 -0.00509 -0.00510 5.07495 d34 2.97476 -0.00081 0.00012 -0.02395 -0.02383 2.95093 d35 0.86227 0.00129 0.00007 -0.02009 -0.02002 0.84225 d36 5.01522 -0.00148 0.00012 -0.02448 -0.02436 4.99086 d37 0.08459 0.00000 -0.00007 0.00716 0.00710 0.09169 d38 4.27870 0.00000 -0.00007 0.00669 0.00662 4.28533 d39 2.16934 0.00000 -0.00007 0.00713 0.00707 2.17641 d5 7.08128 -0.00344 -0.00095 -0.00010 -0.00105 7.08023 d9 3.14159 0.02435 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.017080 0.002500 NO RMS Force 0.004009 0.001667 NO Maximum Displacement 0.032865 0.010000 NO RMS Displacement 0.009033 0.006667 NO Predicted change in Energy=-5.205016D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.364135( 1) 3 3 N 2 1.343143( 2) 1 121.320( 42) 4 4 C 3 1.342061( 3) 2 119.214( 43) 1 -0.483( 82) 0 5 5 C 4 1.365613( 4) 3 121.640( 44) 2 0.283( 83) 0 6 6 C 1 1.404581( 5) 2 121.533( 45) 3 0.313( 84) 0 7 7 C 6 1.533794( 6) 1 120.387( 46) 2 180.068( 85) 0 8 8 Si 7 1.966090( 7) 6 116.242( 47) 1 405.667( 86) 0 9 9 C 8 1.894203( 8) 7 116.094( 48) 6 329.158( 87) 0 10 10 C 8 1.882675( 9) 7 107.732( 49) 6 213.668( 88) 0 11 11 C 8 1.880303( 10) 7 110.733( 50) 6 90.625( 89) 0 12 12 Si 7 1.948887( 11) 6 115.894( 51) 1 180.000( 90) 0 13 13 C 12 1.882035( 12) 7 111.575( 52) 6 177.909( 91) 0 14 14 C 12 1.891743( 13) 7 108.337( 53) 6 61.669( 92) 0 15 15 C 12 1.891129( 14) 7 113.878( 54) 6 297.750( 93) 0 16 16 C 3 1.495701( 15) 2 121.042( 55) 1 179.289( 94) 0 17 17 H 1 1.063146( 16) 2 117.955( 56) 3 179.385( 95) 0 18 18 H 2 1.068667( 17) 1 121.729( 57) 6 180.303( 96) 0 19 19 H 4 1.069570( 18) 3 116.768( 58) 2 180.249( 97) 0 20 20 H 5 1.061382( 19) 4 117.239( 59) 3 180.517( 98) 0 21 21 H 7 1.099279( 20) 6 104.456( 60) 1 294.175( 99) 0 22 22 H 9 1.089468( 21) 8 105.789( 61) 7 184.176(100) 0 23 23 H 9 1.084910( 22) 8 114.869( 62) 7 66.789(101) 0 24 24 H 9 1.088224( 23) 8 113.516( 63) 7 299.905(102) 0 25 25 H 10 1.088854( 24) 8 108.415( 64) 7 179.493(103) 0 26 26 H 10 1.088911( 25) 8 110.815( 65) 7 62.554(104) 0 27 27 H 10 1.080969( 26) 8 115.451( 66) 7 299.629(105) 0 28 28 H 11 1.088150( 27) 8 109.274( 67) 7 186.085(106) 0 29 29 H 11 1.084858( 28) 8 113.477( 68) 7 66.684(107) 0 30 30 H 11 1.088273( 29) 8 111.594( 69) 7 304.583(108) 0 31 31 H 13 1.089174( 30) 12 107.288( 70) 7 182.000(109) 0 32 32 H 13 1.084130( 31) 12 114.190( 71) 7 63.736(110) 0 33 33 H 13 1.086547( 32) 12 112.772( 72) 7 299.506(111) 0 34 34 H 14 1.088618( 33) 12 108.781( 73) 7 170.291(112) 0 35 35 H 14 1.088677( 34) 12 110.618( 74) 7 53.150(113) 0 36 36 H 14 1.085656( 35) 12 115.772( 75) 7 290.773(114) 0 37 37 H 15 1.089312( 36) 12 108.321( 76) 7 169.076(115) 0 38 38 H 15 1.083777( 37) 12 116.516( 77) 7 48.257(116) 0 39 39 H 15 1.085512( 38) 12 110.962( 78) 7 285.955(117) 0 40 40 H 16 1.077600( 39) 3 108.771( 79) 2 5.253(118) 0 41 41 H 16 1.079349( 40) 3 109.034( 80) 2 245.531(119) 0 42 42 H 16 1.079079( 41) 3 108.981( 81) 2 124.699(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.364135 3 7 0 1.147417 0.000000 2.062323 4 6 0 2.315856 -0.009875 1.402186 5 6 0 2.367669 -0.014198 0.037563 6 6 0 1.197166 -0.006547 -0.734573 7 6 0 1.166507 -0.004817 -2.268059 8 14 0 -0.075264 1.264994 -3.111322 9 6 0 -1.651091 1.660633 -2.137542 10 6 0 -0.721152 0.471602 -4.691772 11 6 0 0.774865 2.910006 -3.438053 12 14 0 2.902330 -0.014490 -3.154053 13 6 0 2.723253 -0.075361 -5.026560 14 6 0 3.810205 -1.601132 -2.667202 15 6 0 3.959496 1.509110 -2.783363 16 6 0 1.140212 0.015906 3.557923 17 1 0 -0.939044 -0.010085 -0.498372 18 1 0 -0.908950 0.000166 1.926148 19 1 0 3.204983 -0.013639 1.996676 20 1 0 3.328986 -0.030565 -0.412029 21 1 0 0.719278 -0.972963 -2.534692 22 1 0 -2.242868 2.309590 -2.782210 23 1 0 -1.491208 2.203114 -1.211702 24 1 0 -2.271217 0.788048 -1.941915 25 1 0 -1.417788 1.162653 -5.163735 26 1 0 -1.279848 -0.436054 -4.468733 27 1 0 0.030465 0.224832 -5.428433 28 1 0 0.042079 3.626696 -3.803361 29 1 0 1.560620 2.849847 -4.183633 30 1 0 1.207829 3.324472 -2.529704 31 1 0 3.727397 -0.114363 -5.446651 32 1 0 2.236074 0.793360 -5.454715 33 1 0 2.201226 -0.964075 -5.370449 34 1 0 4.699998 -1.699922 -3.286553 35 1 0 3.189368 -2.473653 -2.863385 36 1 0 4.134957 -1.660773 -1.632974 37 1 0 4.966937 1.325469 -3.154765 38 1 0 4.049911 1.793448 -1.741466 39 1 0 3.584786 2.379825 -3.312309 40 1 0 0.121976 -0.067311 3.900690 41 1 0 1.567116 0.945568 3.902127 42 1 0 1.713973 -0.822942 3.920611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364135 0.000000 3 N 2.360030 1.343143 0.000000 4 C 2.707289 2.316190 1.342061 0.000000 5 C 2.368010 2.714010 2.364079 1.365613 0.000000 6 C 1.404581 2.416159 2.797346 2.411891 1.402259 7 C 2.550462 3.814918 4.330427 3.846002 2.599764 8 Si 3.359494 4.651407 5.464592 5.264457 4.185658 9 C 3.170629 4.212546 5.313023 5.572875 4.866885 10 C 4.770240 6.116901 7.023657 6.825801 5.669518 11 C 4.570423 5.668295 6.233865 5.859034 4.813305 12 Si 4.286232 5.370080 5.503681 4.593831 3.236090 13 C 5.717350 6.947141 7.262314 6.441974 5.076960 14 C 4.918867 5.773471 5.658840 4.617910 3.451815 15 C 5.069727 5.929314 5.802230 4.746334 3.579386 16 C 3.736195 2.472457 1.495701 2.455607 3.728335 17 H 1.063146 2.085866 3.303117 3.769150 3.349865 18 H 2.129844 1.068667 2.060871 3.267110 3.781956 19 H 3.776085 3.266835 2.058658 1.069570 2.130544 20 H 3.354527 3.773306 3.298878 2.078037 1.061382 21 H 2.808680 4.082263 4.718316 4.356100 3.202018 22 H 4.255038 5.249460 6.348050 6.608408 5.882870 23 H 2.923292 3.703019 4.747135 5.120886 4.622561 24 H 3.090385 4.087715 5.323721 5.732446 5.106975 25 H 5.479603 6.780485 7.755511 7.643706 6.539738 26 H 4.668803 5.987529 6.981150 6.897710 5.812834 27 H 5.433172 6.796356 7.576909 7.206625 5.949518 28 H 5.255497 6.313297 6.984336 6.744808 5.780759 29 H 5.297163 6.429221 6.877814 6.320582 5.164550 30 H 4.348605 5.260508 5.669433 5.273078 4.368387 31 H 6.600952 7.764880 7.940658 6.993563 5.651150 32 H 5.948391 7.219844 7.636782 6.904248 5.552890 33 H 5.883584 7.150486 7.568755 6.840484 5.493320 34 H 5.981735 6.827051 6.642368 5.524913 4.396724 35 H 4.948737 5.844908 5.878020 5.002831 3.890965 36 H 4.745802 5.370167 5.033764 3.904713 2.936871 37 H 6.031573 6.844545 6.600273 5.438490 4.329187 38 H 4.759300 5.409528 5.109768 4.017644 3.043430 39 H 5.430069 6.354792 6.363254 5.435744 4.293526 40 H 3.903177 2.540378 2.106100 3.325498 4.468748 41 H 4.310052 3.129114 2.110717 2.779063 4.061636 42 H 4.357307 3.185986 2.109847 2.714002 4.019882 6 7 8 9 10 6 C 0.000000 7 C 1.533794 0.000000 8 Si 2.980744 1.966090 0.000000 9 C 3.586137 3.275609 1.894203 0.000000 10 C 4.423573 3.108797 1.882675 2.966929 0.000000 11 C 3.999178 3.165196 1.880303 3.022834 3.123411 12 Si 2.959989 1.948887 3.241138 4.957114 3.966168 13 C 4.555747 3.168243 3.646422 5.522226 3.503595 14 C 3.620183 3.113948 4.848587 6.383212 5.378504 15 C 3.758354 3.218431 4.055421 5.649666 5.160128 16 C 4.292932 5.826078 6.893216 6.552467 8.469344 17 H 2.149232 2.750485 3.033060 2.446465 4.226595 18 H 3.393406 4.679628 5.260316 4.452135 6.637348 19 H 3.389853 4.726884 6.203755 6.593664 7.770800 20 H 2.156216 2.849881 4.533605 5.535224 5.913712 21 H 2.098277 1.099279 2.443819 3.565418 2.968939 22 H 4.625056 4.152670 2.428580 1.089468 3.056182 23 H 3.512493 3.613073 2.548239 1.084910 3.962576 24 H 3.757491 3.543015 2.533219 1.088224 3.172468 25 H 5.274703 4.052963 2.454637 3.075753 1.088854 26 H 4.501558 3.318672 2.487398 3.157272 1.088911 27 H 4.842215 3.366198 2.542070 3.964734 1.080969 28 H 4.894093 4.099924 2.463803 3.083371 3.365474 29 H 4.493005 3.460325 2.517483 3.989461 3.334777 30 H 3.783953 3.339810 2.495207 3.331002 4.066248 31 H 5.349520 4.083332 4.670826 6.559644 4.550031 32 H 4.898869 3.454827 3.325088 5.183227 3.070960 33 H 4.839043 3.408173 3.905741 5.672841 3.325969 34 H 4.652951 4.049231 5.623573 7.276667 6.006582 35 H 3.819335 3.246772 4.969585 6.406965 5.225867 36 H 3.489155 3.457921 5.335878 6.690641 6.122505 37 H 4.673625 4.123006 5.042751 6.704130 5.953640 38 H 3.520223 3.438761 4.378680 5.716287 5.763213 39 H 4.247379 3.553174 3.831346 5.414030 4.907682 40 H 4.758718 6.256870 7.140186 6.526087 8.650532 41 H 4.747881 6.255791 7.210264 6.880827 8.905948 42 H 4.754401 6.266473 7.550426 7.361591 9.043164 11 12 13 14 15 11 C 0.000000 12 Si 3.627595 0.000000 13 C 3.902818 1.882035 0.000000 14 C 5.491618 1.891743 3.012642 0.000000 15 C 3.540198 1.891129 3.011773 3.115989 0.000000 16 C 7.579774 6.939496 8.729701 6.963896 7.098586 17 H 4.483988 4.669992 5.824188 5.458078 5.614698 18 H 6.330644 6.350946 7.844664 6.777421 6.939609 19 H 6.632455 5.159614 7.040009 4.963687 5.073148 20 H 4.932272 2.775065 4.654333 2.789993 2.896785 21 H 3.987054 2.463330 3.321296 3.156894 4.089197 22 H 3.146005 5.657975 5.948736 7.207403 6.253806 23 H 3.254447 5.290905 6.124236 6.685488 5.715062 24 H 4.002469 5.373913 5.933401 6.574034 6.328488 25 H 3.292256 4.907944 4.324317 6.418964 5.890789 26 H 4.059589 4.404170 4.057843 5.523727 5.837367 27 H 3.424311 3.671197 2.739110 5.024437 4.907448 28 H 1.088150 4.675562 4.731822 6.543686 4.568449 29 H 1.084858 3.326356 3.258694 5.212620 3.084305 30 H 1.088273 3.796027 4.482150 5.572508 3.306290 31 H 4.679606 2.438588 1.089174 3.153201 3.127720 32 H 3.268370 2.527759 1.084130 3.997713 3.258620 33 H 4.558198 2.511109 1.086547 3.209704 3.987628 34 H 6.056489 2.467762 3.094244 1.088618 3.331581 35 H 5.928225 2.492861 3.263187 1.088677 4.057326 36 H 5.953197 2.557987 4.002857 1.085656 3.376735 37 H 4.490487 2.461319 3.240379 3.184453 1.089312 38 H 3.853704 2.565343 4.005535 3.526702 1.083777 39 H 2.862265 2.494702 3.115900 4.039183 1.085512 40 H 7.946562 7.583045 9.298522 7.687187 7.866907 41 H 7.639694 7.245287 9.060927 7.394134 7.122980 42 H 8.304623 7.219187 9.034899 6.956943 7.444737 16 17 18 19 20 16 C 0.000000 17 H 4.558235 0.000000 18 H 2.619542 2.424728 0.000000 19 H 2.588753 4.837172 4.114560 0.000000 20 H 4.533586 4.268952 4.840260 2.411955 0.000000 21 H 6.186679 2.797100 4.847391 5.256647 3.493478 22 H 7.543440 3.506674 5.411230 7.610139 6.491505 23 H 5.870057 2.389975 3.877900 6.104252 5.372435 24 H 6.517842 2.120264 4.175936 6.792935 5.862845 25 H 9.161097 4.834266 7.202550 8.603788 6.821608 26 H 8.395722 4.007663 6.420464 7.879953 6.153260 27 H 9.057029 5.029974 7.417738 8.078779 6.009140 28 H 8.272376 5.011161 6.847149 7.542973 5.973311 29 H 8.254674 5.292323 7.179754 7.007118 5.064472 30 H 6.928952 4.455855 5.948645 5.968226 4.498902 31 H 9.369783 6.802353 8.710165 7.462317 5.051056 32 H 9.112243 5.940726 8.062100 7.557331 5.225130 33 H 9.044442 5.874396 7.990199 7.495692 5.170030 34 H 7.903353 6.513701 7.843651 5.743792 3.595736 35 H 7.185411 5.357820 6.771677 5.447211 3.463714 36 H 6.222954 5.455050 6.392735 4.092953 2.190405 37 H 7.837025 6.612166 7.880238 5.606696 3.470492 38 H 6.301549 5.448641 6.423204 4.237118 2.369421 39 H 7.665777 5.839088 7.300539 5.835944 3.779819 40 H 1.077600 4.525570 2.228492 3.623960 5.374553 41 H 1.079349 5.153494 3.305931 2.689504 4.761194 42 H 1.079079 5.217915 3.396338 2.565075 4.691258 21 22 23 24 25 21 H 0.000000 22 H 4.428400 0.000000 23 H 4.089501 1.744369 0.000000 24 H 3.520740 1.738386 1.773144 0.000000 25 H 4.004969 2.769094 4.087360 3.353922 0.000000 26 H 2.832894 3.363083 4.197396 2.977591 1.748691 27 H 3.206698 4.064081 4.899990 4.215538 1.745569 28 H 4.819231 2.828162 3.330803 4.107827 3.170700 29 H 4.247439 4.089301 4.308629 4.894822 3.560637 30 H 4.325119 3.605698 3.206146 4.345424 4.301796 31 H 4.273812 6.972722 7.109101 7.005775 5.308836 32 H 3.734581 5.431588 5.820927 5.714496 3.683986 33 H 3.199651 6.096379 6.400026 5.901485 4.202733 34 H 4.115811 8.033302 7.607216 7.523024 7.010382 35 H 2.908857 7.238452 6.819677 6.426958 6.303984 36 H 3.599033 7.600077 6.838189 6.865219 7.160376 37 H 4.869280 7.286191 6.800984 7.358716 6.695310 38 H 4.401745 6.399111 5.581440 6.403723 6.481170 39 H 4.478506 5.852136 5.496316 6.221295 5.471292 40 H 6.526188 7.476850 5.821834 6.371424 9.276179 41 H 6.769951 7.813891 6.089828 6.993600 9.547074 42 H 6.533212 8.390301 6.765415 7.269542 9.812026 26 27 28 29 30 26 H 0.000000 27 H 1.753486 0.000000 28 H 4.323904 3.770102 0.000000 29 H 4.352778 3.283535 1.747589 0.000000 30 H 4.908149 4.404155 1.752860 1.756477 0.000000 31 H 5.111977 3.712504 5.502498 3.882869 5.165500 32 H 3.852963 2.277855 3.945678 2.510184 4.002437 33 H 3.634525 2.475695 5.309695 4.045357 5.239114 34 H 6.225229 5.486061 7.094799 5.600076 6.165437 35 H 5.167479 4.882617 6.928437 5.721496 6.136456 36 H 6.233905 5.899819 7.029905 5.786084 5.850203 37 H 6.622068 5.545243 5.474537 3.871084 4.303209 38 H 6.388661 5.675405 4.865689 3.643724 3.323068 39 H 5.738567 4.664244 3.787690 2.253303 2.674837 40 H 8.494017 9.334145 8.544266 8.714114 7.350730 41 H 8.949043 9.483675 8.299924 8.306975 6.867075 42 H 8.915926 9.557021 9.069413 8.898970 7.685297 31 32 33 34 35 31 H 0.000000 32 H 1.745872 0.000000 33 H 1.748432 1.759799 0.000000 34 H 2.850609 4.121687 3.335859 0.000000 35 H 3.539631 4.277514 3.088789 1.749209 0.000000 36 H 4.135411 4.922828 4.265375 1.747893 1.751806 37 H 2.976964 3.609781 4.219055 3.040003 4.204519 38 H 4.179971 4.251870 4.918444 3.874732 4.495263 39 H 3.285837 2.987607 4.163154 4.229504 4.890208 40 H 10.018685 9.629837 9.543662 8.676415 7.807182 41 H 9.653492 9.381959 9.488387 8.275911 7.752092 42 H 9.607370 9.527946 9.304898 7.850393 7.136122 36 37 38 39 40 36 H 0.000000 37 H 3.453358 0.000000 38 H 3.456972 1.748530 0.000000 39 H 4.410135 1.745516 1.740037 0.000000 40 H 7.018873 8.671386 7.122150 8.367012 0.000000 41 H 6.635071 7.842375 6.223609 7.627331 1.764754 42 H 6.115998 8.078267 6.660422 8.128518 1.762337 41 42 41 H 0.000000 42 H 1.774694 0.000000 Interatomic angles: C1-C2-N3=121.3199 C2-N3-C4=119.2139 N3-C4-C5=121.6401 C2-C1-C6=121.5326 C1-C6-C7=120.3869 C6-C7-Si8=116.2425 C7-Si8-C9=116.0938 C7-Si8-C10=107.7315 C9-Si8-C10=103.5429 C7-Si8-C11=110.7326 C9-Si8-C11=106.4232 C10-Si8-C11=112.2051 C6-C7-Si12=115.8945 Si8-C7-Si12=111.7628 C7-Si12-C13=111.5754 C7-Si12-C14=108.3374 C13-Si12-C14=105.9376 C7-Si12-C15=113.8778 C13-Si12-C15=105.9186 C14-Si12-C15=110.9158 C2-N3-C16=121.042 C4-N3-C16=119.7437 C2-C1-H17=117.9545 C6-C1-H17=120.5063 C1-C2-H18=121.7289 N3-C2-H18=116.9511 N3-C4-H19=116.7678 C5-C4-H19=121.5921 C4-C5-H20=117.2386 C6-C7-H21=104.4564 Si8-C7-H21=101.9948 Si12-C7-H21=104.3427 Si8-C9-H22=105.7893 Si8-C9-H23=114.8692 H22-C9-H23=106.6886 Si8-C9-H24=113.5162 H22-C9-H24=105.9304 H23-C9-H24=109.3605 Si8-C10-H25=108.4153 Si8-C10-H26=110.8146 H25-C10-H26=106.8303 Si8-C10-H27=115.4514 H25-C10-H27=107.1187 H26-C10-H27=107.8215 Si8-C11-H28=109.2735 Si8-C11-H29=113.4768 H28-C11-H29=107.071 Si8-C11-H30=111.5941 H28-C11-H30=107.295 H29-C11-H30=107.8544 Si12-C13-H31=107.2883 Si12-C13-H32=114.1905 H31-C13-H32=106.8976 Si12-C13-H33=112.7719 H31-C13-H33=106.9524 H32-C13-H33=108.3316 Si12-C14-H34=108.7813 Si12-C14-H35=110.618 H34-C14-H35=106.9095 Si12-C14-H36=115.7724 H34-C14-H36=107.0078 H35-C14-H36=107.3509 Si12-C15-H37=108.3213 Si12-C15-H38=116.516 H37-C15-H38=107.1486 Si12-C15-H39=110.9624 H37-C15-H39=106.7583 H38-C15-H39=106.6666 N3-C16-H40=108.7714 N3-C16-H41=109.0342 H40-C16-H41=109.8043 N3-C16-H42=108.9812 H40-C16-H42=109.6016 H41-C16-H42=110.6145 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.771125 1.071781 -0.642952 2 6 0 -3.122654 1.046741 -0.459630 3 7 0 -3.741428 -0.042386 0.025090 4 6 0 -3.014275 -1.129717 0.325240 5 6 0 -1.659487 -1.154765 0.155481 6 6 0 -0.967999 -0.039978 -0.339922 7 6 0 0.549574 0.017529 -0.554837 8 14 0 1.458213 1.637268 0.090399 9 6 0 0.440628 3.234483 0.052577 10 6 0 2.887934 1.997572 -1.080303 11 6 0 2.033065 1.415105 1.866835 12 14 0 1.536599 -1.597810 -0.091560 13 6 0 3.373122 -1.416524 -0.460849 14 6 0 0.921887 -3.007446 -1.193262 15 6 0 1.419093 -2.068997 1.736155 16 6 0 -5.221759 -0.057577 0.238426 17 1 0 -1.338279 1.958290 -1.039217 18 1 0 -3.737251 1.889104 -0.693601 19 1 0 -3.547185 -1.975959 0.704530 20 1 0 -1.154881 -2.053920 0.407325 21 1 0 0.669315 0.106892 -1.643915 22 1 0 1.119457 4.026005 0.368213 23 1 0 -0.401497 3.255249 0.736260 24 1 0 0.102835 3.510615 -0.944358 25 1 0 3.394030 2.898852 -0.738010 26 1 0 2.522687 2.203440 -2.085260 27 1 0 3.636017 1.220656 -1.152873 28 1 0 2.434264 2.357210 2.235004 29 1 0 2.814511 0.670910 1.978343 30 1 0 1.210296 1.135732 2.522077 31 1 0 3.848509 -2.364226 -0.211513 32 1 0 3.870419 -0.651038 0.124014 33 1 0 3.574165 -1.228090 -1.511877 34 1 0 1.580260 -3.864918 -1.065295 35 1 0 0.972247 -2.723433 -2.243033 36 1 0 -0.089278 -3.351697 -0.999139 37 1 0 1.829123 -3.070741 1.858567 38 1 0 0.426639 -2.074533 2.171560 39 1 0 2.023641 -1.406471 2.347644 40 1 0 -5.636076 0.862469 -0.139830 41 1 0 -5.424257 -0.142616 1.295193 42 1 0 -5.645110 -0.892737 -0.297942 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5598756 0.2990969 0.2264517 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1416.5599289226 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65941789 A.U. after 11 cycles Convg = 0.4606D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000290012 -0.006013976 0.000482447 2 6 -0.000163030 -0.000289580 -0.000654870 3 7 -0.000205894 0.000049439 0.000219946 4 6 0.000374991 0.000181723 -0.000611686 5 6 0.000690092 0.001742436 0.000035217 6 6 -0.003287231 0.007436108 -0.003038133 7 6 0.000147648 0.000607173 0.003017155 8 14 -0.000863547 0.000060593 -0.000305380 9 6 0.000711796 -0.000264859 -0.000301846 10 6 -0.000007806 0.000267437 0.000312754 11 6 0.000084878 0.000180714 -0.000127796 12 14 0.000708466 -0.002336253 -0.000287722 13 6 -0.000334326 -0.001005014 0.000411788 14 6 0.000252277 0.000378898 -0.000539129 15 6 -0.000987759 -0.000289568 0.000650955 16 6 0.000204201 0.000018172 -0.000086933 17 1 -0.000349433 -0.000454838 -0.000212004 18 1 0.000029409 0.000045838 -0.000089709 19 1 0.000020781 -0.000180689 -0.000024990 20 1 0.001993601 0.000924516 -0.002020713 21 1 0.000325953 0.001017847 -0.000367625 22 1 0.000220561 0.000382796 0.000086687 23 1 0.000355248 -0.000453706 0.000979477 24 1 0.000355417 0.000500894 0.000382494 25 1 -0.000125500 -0.000033808 -0.000006347 26 1 0.000155953 -0.000133370 0.000010230 27 1 0.000984636 -0.000462580 -0.000291023 28 1 -0.000054521 -0.000083245 0.000130138 29 1 -0.000350688 0.000078673 -0.000015110 30 1 -0.000035700 0.000207387 -0.000352046 31 1 -0.000016251 -0.000157372 -0.000087254 32 1 -0.000106183 0.000230517 -0.000035014 33 1 -0.000626145 0.000063698 -0.000118680 34 1 0.000221204 -0.000265424 0.000278999 35 1 -0.000065618 0.000071329 -0.000060841 36 1 0.000028393 0.000180515 -0.000065065 37 1 -0.000132105 -0.000498540 0.000249615 38 1 -0.000249313 -0.001070097 0.002570565 39 1 0.000417639 -0.000629355 -0.000184609 40 1 0.000026112 0.000007554 0.000018136 41 1 -0.000032127 0.000001460 0.000018671 42 1 -0.000026069 -0.000013444 0.000029251 ------------------------------------------------------------------- Cartesian Forces: Max 0.007436108 RMS 0.001130008 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.003168( 1) 3 N 2 0.001342( 2) 1 -0.006989( 42) 4 C 3 0.003951( 3) 2 0.002741( 43) 1 0.013659( 82) 0 5 C 4 0.002077( 4) 3 0.004702( 44) 2 0.005779( 83) 0 6 C 1 -0.003471( 5) 2 -0.014330( 45) 3 0.014378( 84) 0 7 C 6 -0.005958( 6) 1 0.010988( 46) 2 0.006879( 85) 0 8 Si 7 -0.000960( 7) 6 -0.003430( 47) 1 0.002364( 86) 0 9 C 8 -0.000743( 8) 7 -0.005114( 48) 6 0.004553( 87) 0 10 C 8 -0.000214( 9) 7 -0.003960( 49) 6 -0.002413( 88) 0 11 C 8 0.000238( 10) 7 0.002913( 50) 6 0.001023( 89) 0 12 Si 7 -0.002031( 11) 6 -0.011949( 51) 1 0.020783( 90) 0 13 C 12 -0.000039( 12) 7 -0.004479( 52) 6 -0.001969( 91) 0 14 C 12 -0.000196( 13) 7 0.001417( 53) 6 -0.000448( 92) 0 15 C 12 -0.001892( 14) 7 -0.006817( 54) 6 0.013510( 93) 0 16 C 3 -0.000022( 15) 2 0.000452( 55) 1 -0.000052( 94) 0 17 H 1 0.000412( 16) 2 0.000043( 56) 3 -0.000800( 95) 0 18 H 2 -0.000072( 17) 1 -0.000123( 57) 6 -0.000079( 96) 0 19 H 4 0.000004( 18) 3 0.000068( 58) 2 0.000326( 97) 0 20 H 5 0.002647( 19) 4 0.001986( 59) 3 -0.001714( 98) 0 21 H 7 -0.000940( 20) 6 0.001280( 60) 1 0.000240( 99) 0 22 H 9 0.000057( 21) 8 -0.000159( 61) 7 -0.000871( 100) 0 23 H 9 0.000661( 22) 8 -0.000373( 62) 7 -0.001685( 101) 0 24 H 9 -0.000535( 23) 8 0.000492( 63) 7 0.000799( 102) 0 25 H 10 0.000062( 24) 8 0.000094( 64) 7 -0.000205( 103) 0 26 H 10 0.000033( 25) 8 -0.000039( 65) 7 -0.000388( 104) 0 27 H 10 0.000989( 26) 8 -0.000732( 66) 7 0.000744( 105) 0 28 H 11 -0.000062( 27) 8 -0.000217( 67) 7 0.000211( 106) 0 29 H 11 -0.000248( 28) 8 0.000026( 68) 7 0.000489( 107) 0 30 H 11 -0.000229( 29) 8 0.000687( 69) 7 -0.000122( 108) 0 31 H 13 0.000024( 30) 12 0.000186( 70) 7 0.000304( 109) 0 32 H 13 0.000246( 31) 12 -0.000142( 71) 7 0.000024( 110) 0 33 H 13 0.000286( 32) 12 0.000144( 72) 7 0.001076( 111) 0 34 H 14 0.000046( 33) 12 0.000838( 73) 7 0.000332( 112) 0 35 H 14 -0.000009( 34) 12 -0.000228( 74) 7 0.000051( 113) 0 36 H 14 -0.000063( 35) 12 -0.000289( 75) 7 -0.000216( 114) 0 37 H 15 -0.000123( 36) 12 -0.000841( 76) 7 -0.000747( 115) 0 38 H 15 0.002170( 37) 12 -0.003356( 77) 7 0.001191( 116) 0 39 H 15 -0.000559( 38) 12 -0.000241( 78) 7 -0.001010( 117) 0 40 H 16 -0.000019( 39) 3 0.000052( 79) 2 -0.000010( 118) 0 41 H 16 -0.000005( 40) 3 0.000045( 80) 2 0.000057( 119) 0 42 H 16 0.000006( 41) 3 0.000059( 81) 2 -0.000056( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.020782517 RMS 0.004021881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 9 out of a maximum of 130 on scan point 8 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 3 4 5 6 7 8 9 Trust test= 7.84D-01 RLast= 9.89D-02 DXMaxT set to 1.41D-01 Maximum step size ( 0.141) exceeded in linear search. -- Step size scaled by 0.818 Quartic linear search produced a step of 1.43525. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57784 -0.00317 -0.00050 0.00000 -0.00050 2.57734 r2 2.53817 0.00134 0.00042 0.00000 0.00042 2.53859 r3 2.53613 0.00395 0.00012 0.00000 0.00012 2.53625 r4 2.58063 0.00208 -0.00017 0.00000 -0.00017 2.58047 r5 2.65427 -0.00347 0.00020 0.00000 0.00020 2.65447 r6 2.89845 -0.00596 -0.00397 0.00000 -0.00397 2.89448 r7 3.71537 -0.00096 0.00481 0.00000 0.00481 3.72018 r8 3.57952 -0.00074 -0.00131 0.00000 -0.00131 3.57822 r9 3.55774 -0.00021 0.00007 0.00000 0.00007 3.55781 r10 3.55326 0.00024 -0.00073 0.00000 -0.00073 3.55253 r11 3.68286 -0.00203 0.00025 0.00000 0.00025 3.68311 r12 3.55653 -0.00004 -0.00026 0.00000 -0.00026 3.55627 r13 3.57488 -0.00020 0.00060 0.00000 0.00060 3.57548 r14 3.57372 -0.00189 -0.00097 0.00000 -0.00097 3.57275 r15 2.82647 -0.00002 -0.00009 0.00000 -0.00009 2.82637 r16 2.00905 0.00041 0.00038 0.00000 0.00038 2.00944 r17 2.01949 -0.00007 0.00002 0.00000 0.00002 2.01950 r18 2.02119 0.00000 -0.00002 0.00000 -0.00002 2.02117 r19 2.00572 0.00265 0.00036 0.00000 0.00036 2.00608 r20 2.07734 -0.00094 -0.00125 0.00000 -0.00125 2.07608 r21 2.05880 0.00006 0.00042 0.00000 0.00042 2.05922 r22 2.05018 0.00066 -0.00025 0.00000 -0.00025 2.04993 r23 2.05645 -0.00054 -0.00040 0.00000 -0.00040 2.05604 r24 2.05764 0.00006 -0.00015 0.00000 -0.00015 2.05749 r25 2.05774 0.00003 -0.00021 0.00000 -0.00021 2.05753 r26 2.04274 0.00099 0.00131 0.00000 0.00131 2.04405 r27 2.05631 -0.00006 0.00021 0.00000 0.00021 2.05652 r28 2.05009 -0.00025 -0.00080 0.00000 -0.00080 2.04929 r29 2.05654 -0.00023 -0.00025 0.00000 -0.00025 2.05629 r30 2.05824 0.00002 -0.00014 0.00000 -0.00014 2.05810 r31 2.04871 0.00025 0.00074 0.00000 0.00074 2.04944 r32 2.05328 0.00029 -0.00005 0.00000 -0.00005 2.05323 r33 2.05719 0.00005 0.00004 0.00000 0.00004 2.05723 r34 2.05730 -0.00001 -0.00006 0.00000 -0.00006 2.05725 r35 2.05159 -0.00006 -0.00005 0.00000 -0.00005 2.05154 r36 2.05850 -0.00012 0.00039 0.00000 0.00039 2.05890 r37 2.04804 0.00217 0.00040 0.00000 0.00040 2.04845 r38 2.05132 -0.00056 -0.00168 0.00000 -0.00168 2.04964 r39 2.03637 -0.00002 0.00006 0.00000 0.00006 2.03642 r40 2.03967 -0.00001 0.00004 0.00000 0.00004 2.03971 r41 2.03916 0.00001 -0.00007 0.00000 -0.00007 2.03909 a1 2.11743 -0.00699 0.00002 0.00000 0.00002 2.11745 a2 2.08067 0.00274 0.00012 0.00000 0.00012 2.08080 a3 2.12302 0.00470 0.00000 0.00000 0.00000 2.12302 a4 2.12114 -0.01433 -0.00020 0.00000 -0.00020 2.12095 a5 2.10115 0.01099 -0.00025 0.00000 -0.00025 2.10090 a6 2.02881 -0.00343 -0.00545 0.00000 -0.00545 2.02336 a7 2.02622 -0.00511 -0.00228 0.00000 -0.00228 2.02394 a8 1.88027 -0.00396 -0.00536 0.00000 -0.00536 1.87491 a9 1.93265 0.00291 0.01166 0.00000 0.01166 1.94430 a10 2.02274 -0.01195 -0.00049 0.00000 -0.00049 2.02225 a11 1.94736 -0.00448 -0.00993 0.00000 -0.00993 1.93743 a12 1.89084 0.00142 -0.00096 0.00000 -0.00096 1.88988 a13 1.98754 -0.00682 0.01071 0.00000 0.01071 1.99825 a14 2.11258 0.00045 -0.00060 0.00000 -0.00060 2.11198 a15 2.05869 0.00004 0.00065 0.00000 0.00065 2.05935 a16 2.12457 -0.00012 0.00012 0.00000 0.00012 2.12469 a17 2.03798 0.00007 -0.00003 0.00000 -0.00003 2.03796 a18 2.04620 0.00199 0.00077 0.00000 0.00077 2.04697 a19 1.82311 0.00128 0.00448 0.00000 0.00448 1.82759 a20 1.84637 -0.00016 -0.00337 0.00000 -0.00337 1.84301 a21 2.00485 -0.00037 0.00265 0.00000 0.00265 2.00750 a22 1.98123 0.00049 0.00133 0.00000 0.00133 1.98256 a23 1.89220 0.00009 0.00312 0.00000 0.00312 1.89532 a24 1.93408 -0.00004 0.00268 0.00000 0.00268 1.93676 a25 2.01501 -0.00073 -0.00618 0.00000 -0.00618 2.00882 a26 1.90718 -0.00022 -0.00512 0.00000 -0.00512 1.90206 a27 1.98054 0.00003 0.00116 0.00000 0.00116 1.98170 a28 1.94768 0.00069 0.00322 0.00000 0.00322 1.95091 a29 1.87253 0.00019 0.00416 0.00000 0.00416 1.87669 a30 1.99300 -0.00014 -0.00248 0.00000 -0.00248 1.99052 a31 1.96824 0.00014 -0.00120 0.00000 -0.00120 1.96704 a32 1.89859 0.00084 0.00055 0.00000 0.00055 1.89914 a33 1.93065 -0.00023 0.00085 0.00000 0.00085 1.93150 a34 2.02061 -0.00029 -0.00107 0.00000 -0.00107 2.01954 a35 1.89056 -0.00084 -0.00584 0.00000 -0.00584 1.88472 a36 2.03359 -0.00336 -0.00146 0.00000 -0.00146 2.03213 a37 1.93666 -0.00024 0.00630 0.00000 0.00630 1.94296 a38 1.89842 0.00005 0.00020 0.00000 0.00020 1.89862 a39 1.90301 0.00004 0.00012 0.00000 0.00012 1.90313 a40 1.90208 0.00006 -0.00012 0.00000 -0.00012 1.90196 d1 -0.00843 0.01366 0.00058 0.00000 0.00058 -0.00785 d2 0.00493 0.00578 -0.00001 0.00000 -0.00001 0.00493 d3 0.00547 0.01438 0.00074 0.00000 0.00074 0.00621 d4 3.14277 0.00688 0.00845 0.00000 0.00845 3.15123 d6 5.74490 0.00455 0.01775 0.00000 0.01775 5.76265 d7 3.72922 -0.00241 0.01480 0.00000 0.01480 3.74401 d8 1.58170 0.00102 0.01653 0.00000 0.01653 1.59823 d10 3.10511 -0.00197 -0.01155 0.00000 -0.01155 3.09355 d11 1.07633 -0.00045 -0.00546 0.00000 -0.00546 1.07087 d12 5.19672 0.01351 0.00018 0.00000 0.00018 5.19690 d13 3.12918 -0.00005 0.00228 0.00000 0.00228 3.13146 d14 3.13085 -0.00080 -0.00047 0.00000 -0.00047 3.13039 d15 3.14688 -0.00008 0.00121 0.00000 0.00121 3.14809 d16 3.14594 0.00033 -0.00071 0.00000 -0.00071 3.14523 d17 3.15061 -0.00171 -0.00213 0.00000 -0.00213 3.14848 d18 5.13432 0.00024 0.00991 0.00000 0.00991 5.14423 d19 3.21448 -0.00087 -0.03751 0.00000 -0.03751 3.17697 d20 1.16569 -0.00169 -0.03508 0.00000 -0.03508 1.13061 d21 5.23433 0.00080 -0.03667 0.00000 -0.03667 5.19767 d22 3.13275 -0.00021 -0.02192 0.00000 -0.02192 3.11083 d23 1.09177 -0.00039 -0.02624 0.00000 -0.02624 1.06553 d24 5.22951 0.00074 -0.02296 0.00000 -0.02296 5.20655 d25 3.24780 0.00021 0.04320 0.00000 0.04320 3.29100 d26 1.16385 0.00049 0.04717 0.00000 0.04717 1.21102 d27 5.31597 -0.00012 0.04194 0.00000 0.04194 5.35791 d28 3.17650 0.00030 0.03198 0.00000 0.03198 3.20848 d29 1.11241 0.00002 0.03039 0.00000 0.03039 1.14279 d30 5.22737 0.00108 0.03443 0.00000 0.03443 5.26180 d31 2.97214 0.00033 -0.00593 0.00000 -0.00593 2.96622 d32 0.92764 0.00005 -0.00683 0.00000 -0.00683 0.92081 d33 5.07495 -0.00022 -0.00732 0.00000 -0.00732 5.06763 d34 2.95093 -0.00075 -0.03420 0.00000 -0.03420 2.91673 d35 0.84225 0.00119 -0.02874 0.00000 -0.02874 0.81351 d36 4.99086 -0.00101 -0.03496 0.00000 -0.03496 4.95591 d37 0.09169 -0.00001 0.01018 0.00000 0.01018 0.10187 d38 4.28533 0.00006 0.00951 0.00000 0.00951 4.29483 d39 2.17641 -0.00006 0.01014 0.00000 0.01014 2.18655 d5 7.08023 0.00236 -0.00151 0.00000 -0.00151 7.07872 d9 3.14159 0.02078 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.014378 0.002500 NO RMS Force 0.003561 0.001667 NO Maximum Displacement 0.047169 0.010000 NO RMS Displacement 0.012964 0.006667 NO Predicted change in Energy=-2.391357D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.363871( 1) 3 3 N 2 1.343364( 2) 1 121.321( 42) 4 4 C 3 1.342127( 3) 2 119.221( 43) 1 -0.450( 82) 0 5 5 C 4 1.365525( 4) 3 121.640( 44) 2 0.282( 83) 0 6 6 C 1 1.404687( 5) 2 121.521( 45) 3 0.356( 84) 0 7 7 C 6 1.531691( 6) 1 120.373( 46) 2 180.552( 85) 0 8 8 Si 7 1.968633( 7) 6 115.930( 47) 1 405.581( 86) 0 9 9 C 8 1.893512( 8) 7 115.963( 48) 6 330.175( 87) 0 10 10 C 8 1.882712( 9) 7 107.424( 49) 6 214.516( 88) 0 11 11 C 8 1.879919( 10) 7 111.400( 50) 6 91.572( 89) 0 12 12 Si 7 1.949020( 11) 6 115.866( 51) 1 180.000( 90) 0 13 13 C 12 1.881896( 12) 7 111.007( 52) 6 177.247( 91) 0 14 14 C 12 1.892063( 13) 7 108.282( 53) 6 61.356( 92) 0 15 15 C 12 1.890617( 14) 7 114.491( 54) 6 297.760( 93) 0 16 16 C 3 1.495652( 15) 2 121.008( 55) 1 179.419( 94) 0 17 17 H 1 1.063349( 16) 2 117.992( 56) 3 179.358( 95) 0 18 18 H 2 1.068675( 17) 1 121.736( 57) 6 180.372( 96) 0 19 19 H 4 1.069557( 18) 3 116.766( 58) 2 180.208( 97) 0 20 20 H 5 1.061573( 19) 4 117.283( 59) 3 180.395( 98) 0 21 21 H 7 1.098617( 20) 6 104.713( 60) 1 294.743( 99) 0 22 22 H 9 1.089691( 21) 8 105.596( 61) 7 182.027(100) 0 23 23 H 9 1.084777( 22) 8 115.021( 62) 7 64.779(101) 0 24 24 H 9 1.088010( 23) 8 113.592( 63) 7 297.804(102) 0 25 25 H 10 1.088776( 24) 8 108.594( 64) 7 178.237(103) 0 26 26 H 10 1.088798( 25) 8 110.968( 65) 7 61.050(104) 0 27 27 H 10 1.081664( 26) 8 115.097( 66) 7 298.313(105) 0 28 28 H 11 1.088261( 27) 8 108.980( 67) 7 188.560(106) 0 29 29 H 11 1.084437( 28) 8 113.543( 68) 7 69.386(107) 0 30 30 H 11 1.088143( 29) 8 111.779( 69) 7 306.986(108) 0 31 31 H 13 1.089100( 30) 12 107.527( 70) 7 183.832(109) 0 32 32 H 13 1.084519( 31) 12 114.049( 71) 7 65.477(110) 0 33 33 H 13 1.086523( 32) 12 112.703( 72) 7 301.479(111) 0 34 34 H 14 1.088640( 33) 12 108.813( 73) 7 169.952(112) 0 35 35 H 14 1.088648( 34) 12 110.667( 74) 7 52.759(113) 0 36 36 H 14 1.085630( 35) 12 115.711( 75) 7 290.354(114) 0 37 37 H 15 1.089521( 36) 12 107.987( 76) 7 167.116(115) 0 38 38 H 15 1.083991( 37) 12 116.432( 77) 7 46.611(116) 0 39 39 H 15 1.084622( 38) 12 111.323( 78) 7 283.952(117) 0 40 40 H 16 1.077629( 39) 3 108.783( 79) 2 5.837(118) 0 41 41 H 16 1.079369( 40) 3 109.041( 80) 2 246.076(119) 0 42 42 H 16 1.079041( 41) 3 108.974( 81) 2 125.280(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.363871 3 7 0 1.147595 0.000000 2.062191 4 6 0 2.316184 -0.009194 1.402177 5 6 0 2.368183 -0.012830 0.037647 6 6 0 1.197396 -0.007432 -0.734393 7 6 0 1.166804 0.005490 -2.265724 8 14 0 -0.074985 1.290878 -3.091106 9 6 0 -1.629309 1.701319 -2.090605 10 6 0 -0.744334 0.498692 -4.662416 11 6 0 0.769091 2.934585 -3.437309 12 14 0 2.903114 -0.006762 -3.151024 13 6 0 2.706247 -0.073560 -5.021401 14 6 0 3.805247 -1.597729 -2.666376 15 6 0 3.982384 1.500693 -2.780632 16 6 0 1.139454 0.012990 3.557765 17 1 0 -0.938894 -0.010523 -0.499078 18 1 0 -0.908889 -0.000263 1.925998 19 1 0 3.205210 -0.012309 1.996801 20 1 0 3.329422 -0.026668 -0.412648 21 1 0 0.705752 -0.952178 -2.543686 22 1 0 -2.204454 2.387886 -2.711299 23 1 0 -1.448359 2.210868 -1.150201 24 1 0 -2.273934 0.842482 -1.915612 25 1 0 -1.458590 1.182133 -5.118684 26 1 0 -1.285030 -0.418917 -4.436311 27 1 0 -0.000151 0.267462 -5.412565 28 1 0 0.018974 3.659088 -3.748329 29 1 0 1.508505 2.883560 -4.228933 30 1 0 1.255638 3.333471 -2.549493 31 1 0 3.703146 -0.147422 -5.453692 32 1 0 2.241698 0.808376 -5.448678 33 1 0 2.150917 -0.946320 -5.353711 34 1 0 4.692162 -1.701986 -3.288992 35 1 0 3.179640 -2.467797 -2.858081 36 1 0 4.134653 -1.656452 -1.633596 37 1 0 4.992304 1.284898 -3.127832 38 1 0 4.058254 1.795959 -1.740392 39 1 0 3.643476 2.372788 -3.329265 40 1 0 0.122095 -0.082445 3.900050 41 1 0 1.556200 0.946490 3.904085 42 1 0 1.722505 -0.819994 3.919038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363871 0.000000 3 N 2.360001 1.343364 0.000000 4 C 2.707563 2.316519 1.342127 0.000000 5 C 2.368517 2.714281 2.364060 1.365525 0.000000 6 C 1.404687 2.415889 2.797038 2.411768 1.402433 7 C 2.548522 3.812534 4.327961 3.843799 2.597916 8 Si 3.350660 4.638837 5.451380 5.253330 4.178256 9 C 3.149565 4.181212 5.277442 5.540063 4.842283 10 C 4.747721 6.092525 7.003459 6.812050 5.660390 11 C 4.584581 5.679315 6.244963 5.871965 4.829045 12 Si 4.284515 5.367717 5.500864 4.590875 3.233236 13 C 5.704705 6.935480 7.253420 6.435733 5.070695 14 C 4.913472 5.768495 5.654662 4.614529 3.448014 15 C 5.083638 5.940401 5.808705 4.748881 3.583169 16 C 3.735802 2.472184 1.495652 2.455961 3.728494 17 H 1.063349 2.086195 3.303581 3.769656 3.350348 18 H 2.129682 1.068675 2.060989 3.267349 3.782225 19 H 3.776339 3.267127 2.058691 1.069557 2.130469 20 H 3.355002 3.773828 3.299380 2.078593 1.061573 21 H 2.806255 4.083347 4.723978 4.364922 3.210815 22 H 4.232347 5.212353 6.302733 6.565276 5.850568 23 H 2.882472 3.647771 4.684696 5.061136 4.574036 24 H 3.090327 4.078671 5.314090 5.727326 5.108427 25 H 5.452142 6.748958 7.730110 7.628225 6.531453 26 H 4.637634 5.955578 6.951525 6.872014 5.790266 27 H 5.419169 6.781711 7.567089 7.202962 5.949150 28 H 5.238250 6.286801 6.958797 6.727644 5.773680 29 H 5.336139 6.470700 6.929893 6.381989 5.227985 30 H 4.380476 5.291793 5.691339 5.283358 4.373646 31 H 6.593768 7.759780 7.939841 6.996121 5.652880 32 H 5.946997 7.217305 7.633065 6.899868 5.548886 33 H 5.846724 7.116731 7.543062 6.822576 5.475888 34 H 5.977508 6.823655 6.640472 5.524299 4.395527 35 H 4.936473 5.833096 5.867565 4.994005 3.882083 36 H 4.744241 5.368798 5.032414 3.903358 2.935126 37 H 6.029710 6.837358 6.585522 5.418236 4.311656 38 H 4.766954 5.415841 5.114396 4.021085 3.047865 39 H 5.476225 6.397700 6.397449 5.460960 4.318986 40 H 3.902831 2.540455 2.106222 3.325471 4.468546 41 H 4.308072 3.125747 2.110776 2.783963 4.065581 42 H 4.358701 3.188776 2.109690 2.710062 4.016666 6 7 8 9 10 6 C 0.000000 7 C 1.531691 0.000000 8 Si 2.976349 1.968633 0.000000 9 C 3.570630 3.274866 1.893512 0.000000 10 C 4.410878 3.104808 1.882712 2.973838 0.000000 11 C 4.018042 3.179683 1.879919 3.014445 3.118480 12 Si 2.957969 1.949020 3.249082 4.958315 3.980411 13 C 4.545266 3.157514 3.650066 5.526012 3.516085 14 C 3.614207 3.113232 4.855990 6.383544 5.392388 15 C 3.770636 3.229281 4.074636 5.657516 5.185266 16 C 4.292598 5.823558 6.878615 6.513108 8.447245 17 H 2.149213 2.748683 3.026317 2.437218 4.198874 18 H 3.393253 4.677506 5.247263 4.421253 6.609330 19 H 3.389803 4.724885 6.192316 6.558657 7.759201 20 H 2.156252 2.848129 4.527698 5.512757 5.910332 21 H 2.099476 1.098617 2.437318 3.563543 2.949033 22 H 4.606331 4.152075 2.425349 1.089691 3.083483 23 H 3.477610 3.598216 2.549441 1.084777 3.970246 24 H 3.764009 3.558344 2.533421 1.088010 3.162720 25 H 5.262255 4.051736 2.457084 3.077006 1.088776 26 H 4.476154 3.301978 2.489415 3.180609 1.088798 27 H 4.836835 3.366455 2.538139 3.968062 1.081664 28 H 4.890384 4.106630 2.459510 3.049221 3.377322 29 H 4.546035 3.500605 2.517683 3.976935 3.309198 30 H 3.802579 3.341238 2.497216 3.346254 4.062057 31 H 5.345106 4.076709 4.682392 6.569876 4.563295 32 H 4.896998 3.454159 3.340355 5.201798 3.103305 33 H 4.809242 3.377881 3.883178 5.652252 3.308840 34 H 4.648750 4.048543 5.632236 7.278709 6.023684 35 H 3.806933 3.243385 4.977401 6.410659 5.239586 36 H 3.486447 3.459735 5.341549 6.686310 6.133752 37 H 4.669047 4.124872 5.067426 6.715282 5.990166 38 H 3.528280 3.441255 4.377579 5.699120 5.769400 39 H 4.287437 3.587356 3.879974 5.457784 4.954029 40 H 4.758147 6.254272 7.127490 6.491315 8.625790 41 H 4.749125 6.253292 7.191111 6.830340 8.881325 42 H 4.752938 6.264304 7.538492 7.328539 9.025829 11 12 13 14 15 11 C 0.000000 12 Si 3.645207 0.000000 13 C 3.912909 1.881896 0.000000 14 C 5.509487 1.892063 3.012812 0.000000 15 C 3.579458 1.890617 3.021232 3.105584 0.000000 16 C 7.589727 6.936767 8.721492 6.959943 7.104279 17 H 4.497119 4.668389 5.808824 5.451906 5.631007 18 H 6.339875 6.348824 7.832046 6.772361 6.951963 19 H 6.644428 5.156684 7.036184 4.961736 5.071198 20 H 4.947008 2.771432 4.650930 2.788177 2.892497 21 H 3.988672 2.468010 3.303487 3.168384 4.099882 22 H 3.109331 5.658175 5.959050 7.211356 6.250510 23 H 3.266759 5.277925 6.120912 6.663676 5.714510 24 H 3.994053 5.389739 5.940308 6.593536 6.350040 25 H 3.295553 4.930479 4.351103 6.438123 5.930612 26 H 4.057511 4.400272 4.048691 5.516629 5.845668 27 H 3.406892 3.690355 2.755703 5.049905 4.930367 28 H 1.088261 4.702499 4.772296 6.568151 4.615595 29 H 1.084437 3.385378 3.287424 5.272434 3.182762 30 H 1.088143 3.772687 4.452241 5.552557 3.293575 31 H 4.708848 2.441744 1.089100 3.143714 3.152698 32 H 3.276422 2.526091 1.084519 3.996902 3.260024 33 H 4.543507 2.510060 1.086523 3.222252 3.995357 34 H 6.075383 2.468504 3.097882 1.088640 3.319543 35 H 5.944072 2.493788 3.261354 1.088648 4.049607 36 H 5.971433 2.557490 4.002889 1.085630 3.362506 37 H 4.544532 2.456347 3.264517 3.151442 1.089521 38 H 3.872285 2.563987 4.010990 3.526836 1.083991 39 H 2.930764 2.498432 3.118708 4.028721 1.084622 40 H 7.959768 7.580068 9.288176 7.679821 7.876526 41 H 7.646446 7.245511 9.056899 7.396095 7.132948 42 H 8.313946 7.213942 9.025318 6.950566 7.441654 16 17 18 19 20 16 C 0.000000 17 H 4.558295 0.000000 18 H 2.618883 2.425283 0.000000 19 H 2.589323 4.837666 4.114726 0.000000 20 H 4.534502 4.269221 4.840789 2.412692 0.000000 21 H 6.192523 2.787830 4.846780 5.267510 3.504501 22 H 7.491529 3.499704 5.374595 7.562513 6.460468 23 H 5.804514 2.370252 3.826634 6.041675 5.327076 24 H 6.503624 2.125210 4.163116 6.786653 5.866167 25 H 9.132223 4.799299 7.164340 8.591150 6.821512 26 H 8.364803 3.973462 6.387154 7.855732 6.134891 27 H 9.046008 5.010076 7.399458 8.077829 6.014294 28 H 8.241876 4.994116 6.815407 7.525807 5.972489 29 H 8.307168 5.317640 7.214111 7.072809 5.133147 30 H 6.952531 4.494716 5.985732 5.971923 4.489679 31 H 9.370411 6.790837 8.703582 7.468336 5.056320 32 H 9.108435 5.940143 8.060145 7.552287 5.219390 33 H 9.019852 5.830103 7.953087 7.484246 5.162241 34 H 7.901959 6.507953 7.839882 5.745054 3.596818 35 H 7.174939 5.344662 6.759601 5.440584 3.458567 36 H 6.221614 5.453172 6.391478 4.092292 2.189818 37 H 7.820449 6.615707 7.875082 5.580172 3.443488 38 H 6.306254 5.456713 6.429723 4.238411 2.369825 39 H 7.698698 5.889672 7.346645 5.852157 3.789812 40 H 1.077629 4.525836 2.228579 3.623930 5.374888 41 H 1.079369 5.150652 3.299370 2.697454 4.767131 42 H 1.079041 5.220923 3.401236 2.558468 4.687755 21 22 23 24 25 21 H 0.000000 22 H 4.433218 0.000000 23 H 4.072696 1.743571 0.000000 24 H 3.534658 1.739603 1.771979 0.000000 25 H 3.983752 2.793860 4.099665 3.322622 0.000000 26 H 2.798145 3.420402 4.212003 2.987136 1.749033 27 H 3.196293 4.080684 4.903252 4.210631 1.746434 28 H 4.815247 2.763154 3.316727 4.068114 3.193176 29 H 4.265836 4.041654 4.321359 4.881014 3.534142 30 H 4.320786 3.590619 3.244974 4.366315 4.312311 31 H 4.254426 6.989152 7.114743 7.015939 5.340737 32 H 3.727956 5.454939 5.836129 5.733642 3.733728 33 H 3.159869 6.088392 6.371194 5.882145 4.196914 34 H 4.124216 8.038911 7.588864 7.542346 7.035458 35 H 2.918230 7.251736 6.798907 6.448850 6.320245 36 H 3.616853 7.596209 6.808807 6.884344 7.175498 37 H 4.870346 7.292696 6.800779 7.379934 6.751895 38 H 4.408719 6.365104 5.553671 6.405967 6.498092 39 H 4.505858 5.880509 5.540877 6.273435 5.536312 40 H 6.528309 7.431372 5.764602 6.357544 9.243121 41 H 6.775098 7.744898 6.014303 6.967756 9.516031 42 H 6.543550 8.347027 6.703558 7.264881 9.788171 26 27 28 29 30 26 H 0.000000 27 H 1.753597 0.000000 28 H 4.336344 3.777985 0.000000 29 H 4.330497 3.243609 1.746747 0.000000 30 H 4.908716 4.378880 1.752875 1.756951 0.000000 31 H 5.098105 3.726692 5.565151 3.937428 5.151823 32 H 3.868972 2.306465 3.994777 2.516295 3.969091 33 H 3.595206 2.470592 5.322801 4.042994 5.194397 34 H 6.220083 5.514172 7.126766 5.660954 6.141040 35 H 5.159652 4.911019 6.951336 5.771391 6.119781 36 H 6.225727 5.922724 7.047402 5.851850 5.833260 37 H 6.634760 5.583887 5.545792 3.988108 4.300442 38 H 6.381562 5.682588 4.880455 3.725175 3.297460 39 H 5.771425 4.695589 3.868746 2.372423 2.689372 40 H 8.460977 9.319987 8.515128 8.763542 7.385797 41 H 8.916229 9.470125 8.263214 8.360652 6.887430 42 H 8.889207 9.551383 9.041720 8.952739 7.701372 31 32 33 34 35 31 H 0.000000 32 H 1.746255 0.000000 33 H 1.748614 1.759607 0.000000 34 H 2.842665 4.119579 3.360361 0.000000 35 H 3.520709 4.280682 3.098602 1.749250 0.000000 36 H 4.129952 4.920722 4.275366 1.747348 1.752055 37 H 3.020446 3.630321 4.243389 3.006249 4.176271 38 H 4.206117 4.245771 4.920782 3.877578 4.494531 39 H 3.296697 2.984003 4.164443 4.207748 4.885532 40 H 10.016018 9.627304 9.512858 8.671259 7.791715 41 H 9.663023 9.378868 9.468009 8.281850 7.747245 42 H 9.603299 9.522355 9.283499 7.845537 7.125155 36 37 38 39 40 36 H 0.000000 37 H 3.408790 0.000000 38 H 3.454907 1.748892 0.000000 39 H 4.399014 1.744539 1.740485 0.000000 40 H 7.014225 8.659081 7.129960 8.407811 0.000000 41 H 6.640003 7.833849 6.232334 7.662402 1.765044 42 H 6.111453 8.048635 6.657933 8.149962 1.762286 41 42 41 H 0.000000 42 H 1.774358 0.000000 Interatomic angles: C1-C2-N3=121.3209 C2-N3-C4=119.2208 N3-C4-C5=121.6401 C2-C1-C6=121.5214 C1-C6-C7=120.3727 C6-C7-Si8=115.9301 C7-Si8-C9=115.963 C7-Si8-C10=107.4243 C9-Si8-C10=103.9076 C7-Si8-C11=111.4004 C9-Si8-C11=106.0423 C10-Si8-C11=111.952 C6-C7-Si12=115.8665 Si8-C7-Si12=112.0618 C7-Si12-C13=111.0067 C7-Si12-C14=108.2823 C13-Si12-C14=105.9389 C7-Si12-C15=114.4912 C13-Si12-C15=106.4232 C14-Si12-C15=110.3702 C2-N3-C16=121.0077 C4-N3-C16=119.7714 C2-C1-H17=117.9918 C6-C1-H17=120.4792 C1-C2-H18=121.7358 N3-C2-H18=116.9433 N3-C4-H19=116.7664 C5-C4-H19=121.5934 C4-C5-H20=117.2828 C6-C7-H21=104.7131 Si8-C7-H21=101.4414 Si12-C7-H21=104.6824 Si8-C9-H22=105.5965 Si8-C9-H23=115.0211 H22-C9-H23=106.6117 Si8-C9-H24=113.5924 H22-C9-H24=106.0362 H23-C9-H24=109.28 Si8-C10-H25=108.5939 Si8-C10-H26=110.9681 H25-C10-H26=106.874 Si8-C10-H27=115.0971 H25-C10-H27=107.1515 H26-C10-H27=107.7892 Si8-C11-H28=108.9802 Si8-C11-H29=113.543 H28-C11-H29=107.0183 Si8-C11-H30=111.7786 H28-C11-H30=107.2977 H29-C11-H30=107.9368 Si12-C13-H31=107.5265 Si12-C13-H32=114.0486 H31-C13-H32=106.9091 Si12-C13-H33=112.703 H31-C13-H33=106.9756 H32-C13-H33=108.2876 Si12-C14-H34=108.8129 Si12-C14-H35=110.6666 H34-C14-H35=106.9135 Si12-C14-H36=115.7111 H34-C14-H36=106.9597 H35-C14-H36=107.377 Si12-C15-H37=107.9866 Si12-C15-H38=116.4324 H37-C15-H38=107.1505 Si12-C15-H39=111.3233 H37-C15-H39=106.7202 H38-C15-H39=106.7543 N3-C16-H40=108.7827 N3-C16-H41=109.0412 H40-C16-H41=109.8274 N3-C16-H42=108.9744 H40-C16-H42=109.5976 H41-C16-H42=110.5845 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.766959 1.062744 -0.654654 2 6 0 -3.117676 1.037943 -0.467328 3 7 0 -3.734384 -0.048615 0.026321 4 6 0 -3.005610 -1.133357 0.332148 5 6 0 -1.651292 -1.158481 0.159379 6 6 0 -0.962429 -0.046979 -0.347424 7 6 0 0.553717 0.014045 -0.556363 8 14 0 1.447217 1.643770 0.092614 9 6 0 0.405112 3.224589 0.072186 10 6 0 2.862877 2.019677 -1.090265 11 6 0 2.046052 1.439137 1.862817 12 14 0 1.542272 -1.598920 -0.087555 13 6 0 3.373602 -1.404216 -0.474663 14 6 0 0.926710 -3.012241 -1.184600 15 6 0 1.430117 -2.084653 1.736155 16 6 0 -5.214477 -0.063619 0.240969 17 1 0 -1.335241 1.946682 -1.058370 18 1 0 -3.733717 1.878119 -0.705368 19 1 0 -3.536873 -1.977170 0.719048 20 1 0 -1.144311 -2.054644 0.417838 21 1 0 0.681867 0.113237 -1.642962 22 1 0 1.066207 4.015876 0.424672 23 1 0 -0.452137 3.217628 0.736879 24 1 0 0.084778 3.522130 -0.924117 25 1 0 3.351671 2.937046 -0.766308 26 1 0 2.491521 2.198339 -2.098063 27 1 0 3.626085 1.255512 -1.149937 28 1 0 2.393679 2.401883 2.232396 29 1 0 2.872050 0.743657 1.963008 30 1 0 1.247297 1.108195 2.523516 31 1 0 3.857741 -2.355216 -0.257069 32 1 0 3.874238 -0.651127 0.124004 33 1 0 3.559802 -1.185910 -1.522615 34 1 0 1.588448 -3.867568 -1.059469 35 1 0 0.969405 -2.729783 -2.235100 36 1 0 -0.081794 -3.359945 -0.983073 37 1 0 1.813489 -3.099374 1.838249 38 1 0 0.440947 -2.070572 2.179306 39 1 0 2.057934 -1.450392 2.352567 40 1 0 -5.631506 0.848536 -0.153171 41 1 0 -5.416171 -0.131107 1.299176 42 1 0 -5.636031 -0.909155 -0.280270 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5578382 0.2999233 0.2266950 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1416.4880746036 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65967302 A.U. after 11 cycles Convg = 0.6570D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000281886 -0.006804551 0.000549133 2 6 -0.000131256 -0.000423926 -0.000537259 3 7 -0.000293805 -0.000197598 0.000163977 4 6 0.000339136 0.000269951 -0.000482067 5 6 0.000532768 0.001581233 -0.000107504 6 6 -0.003247442 0.008506322 -0.002371302 7 6 0.000179025 0.002121811 0.002948599 8 14 -0.000699688 -0.000234877 -0.000587426 9 6 0.000259508 0.000111061 -0.000470173 10 6 0.000179849 0.000240319 0.000233804 11 6 0.000512796 0.000086820 0.000519666 12 14 0.000047627 -0.003740779 -0.000880036 13 6 -0.000225905 -0.000505655 0.000334520 14 6 0.000084826 0.000239781 -0.000551013 15 6 -0.000949592 -0.000631474 0.000889160 16 6 0.000332762 0.000151471 -0.000071075 17 1 -0.000161565 -0.000569706 -0.000001320 18 1 0.000037191 0.000074104 -0.000085809 19 1 0.000026272 -0.000181818 -0.000011454 20 1 0.001874607 0.000840444 -0.001839393 21 1 0.000886812 0.000489725 -0.000320123 22 1 0.000022696 0.000062055 0.000138583 23 1 0.000509208 -0.000283662 0.000833669 24 1 0.000338033 0.000343306 0.000347478 25 1 -0.000069375 -0.000008082 0.000006214 26 1 0.000071241 -0.000141702 0.000030917 27 1 0.000749657 -0.000313884 -0.000231834 28 1 0.000140959 -0.000042037 0.000055938 29 1 0.000588958 -0.000191455 -0.000206869 30 1 -0.000079069 0.000317891 -0.000365253 31 1 -0.000039085 -0.000078541 -0.000077629 32 1 -0.000137108 0.000148824 -0.000033837 33 1 -0.000491962 -0.000027570 -0.000076192 34 1 0.000178157 -0.000200443 0.000208220 35 1 -0.000044023 0.000059463 -0.000020749 36 1 0.000019668 0.000120659 0.000002543 37 1 -0.000153868 -0.000282347 0.000304190 38 1 -0.000336866 -0.000956263 0.002381567 39 1 -0.000506194 0.000067973 -0.000678415 40 1 0.000053670 0.000017269 -0.000001346 41 1 -0.000065447 0.000021866 0.000024806 42 1 -0.000051289 -0.000055978 0.000035095 ------------------------------------------------------------------- Cartesian Forces: Max 0.008506322 RMS 0.001234449 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.002912( 1) 3 N 2 0.001158( 2) 1 -0.006959( 42) 4 C 3 0.003597( 3) 2 0.002296( 43) 1 0.012582( 82) 0 5 C 4 0.002031( 4) 3 0.004229( 44) 2 0.005243( 83) 0 6 C 1 -0.003149( 5) 2 -0.013847( 45) 3 0.013387( 84) 0 7 C 6 -0.004782( 6) 1 0.011858( 46) 2 0.006350( 85) 0 8 Si 7 -0.001756( 7) 6 0.001306( 47) 1 0.009507( 86) 0 9 C 8 -0.000428( 8) 7 -0.004048( 48) 6 0.004050( 87) 0 10 C 8 -0.000270( 9) 7 -0.003121( 49) 6 -0.002312( 88) 0 11 C 8 0.000672( 10) 7 -0.003165( 50) 6 0.001209( 89) 0 12 Si 7 -0.003058( 11) 6 -0.006430( 51) 1 0.016921( 90) 0 13 C 12 -0.000036( 12) 7 -0.003744( 52) 6 -0.001038( 91) 0 14 C 12 -0.000163( 13) 7 0.000885( 53) 6 0.000049( 92) 0 15 C 12 -0.001981( 14) 7 -0.010292( 54) 6 0.009220( 93) 0 16 C 3 -0.000013( 15) 2 0.000656( 55) 1 -0.000346( 94) 0 17 H 1 0.000149( 16) 2 -0.000156( 56) 3 -0.001008( 95) 0 18 H 2 -0.000077( 17) 1 -0.000108( 57) 6 -0.000127( 96) 0 19 H 4 0.000016( 18) 3 0.000051( 58) 2 0.000328( 97) 0 20 H 5 0.002467( 19) 4 0.001753( 59) 3 -0.001550( 98) 0 21 H 7 -0.000718( 20) 6 0.001049( 60) 1 -0.001201( 99) 0 22 H 9 -0.000052( 21) 8 0.000175( 61) 7 -0.000232( 100) 0 23 H 9 0.000674( 22) 8 -0.000733( 62) 7 -0.001249( 101) 0 24 H 9 -0.000415( 23) 8 0.000329( 63) 7 0.000741( 102) 0 25 H 10 0.000038( 24) 8 0.000023( 64) 7 -0.000113( 103) 0 26 H 10 0.000090( 25) 8 -0.000053( 65) 7 -0.000253( 104) 0 27 H 10 0.000744( 26) 8 -0.000579( 66) 7 0.000527( 105) 0 28 H 11 -0.000141( 27) 8 0.000135( 67) 7 0.000045( 106) 0 29 H 11 0.000562( 28) 8 -0.000199( 68) 7 -0.000598( 107) 0 30 H 11 -0.000217( 29) 8 0.000864( 69) 7 -0.000250( 108) 0 31 H 13 0.000000( 30) 12 0.000181( 70) 7 0.000152( 109) 0 32 H 13 0.000193( 31) 12 -0.000081( 71) 7 -0.000107( 110) 0 33 H 13 0.000297( 32) 12 0.000030( 72) 7 0.000758( 111) 0 34 H 14 0.000045( 33) 12 0.000635( 73) 7 0.000261( 112) 0 35 H 14 -0.000019( 34) 12 -0.000153( 74) 7 -0.000003( 113) 0 36 H 14 0.000002( 35) 12 -0.000210( 75) 7 -0.000124( 114) 0 37 H 15 -0.000184( 36) 12 -0.000426( 76) 7 -0.000677( 115) 0 38 H 15 0.002001( 37) 12 -0.003155( 77) 7 0.001041( 116) 0 39 H 15 0.000556( 38) 12 -0.001254( 78) 7 -0.000371( 117) 0 40 H 16 -0.000053( 39) 3 0.000033( 79) 2 -0.000023( 118) 0 41 H 16 0.000002( 40) 3 0.000054( 80) 2 0.000132( 119) 0 42 H 16 0.000027( 41) 3 0.000056( 81) 2 -0.000143( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.016921135 RMS 0.003667175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 10 out of a maximum of 130 on scan point 8 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 3 4 5 6 7 9 10 Eigenvalues --- -0.00036 0.00021 0.00166 0.00282 0.00482 Eigenvalues --- 0.00687 0.00956 0.02306 0.03589 0.04066 Eigenvalues --- 0.04663 0.06694 0.07556 0.07679 0.07774 Eigenvalues --- 0.07881 0.08000 0.08081 0.08179 0.08279 Eigenvalues --- 0.08453 0.08649 0.08988 0.09335 0.09523 Eigenvalues --- 0.09760 0.10583 0.13076 0.13237 0.15831 Eigenvalues --- 0.16754 0.17669 0.17824 0.18320 0.18590 Eigenvalues --- 0.18702 0.19311 0.19607 0.19883 0.20068 Eigenvalues --- 0.20520 0.20799 0.21252 0.21777 0.22253 Eigenvalues --- 0.23060 0.24295 0.26098 0.27243 0.28274 Eigenvalues --- 0.29931 0.30116 0.30219 0.30630 0.31087 Eigenvalues --- 0.31441 0.31503 0.31732 0.32303 0.32458 Eigenvalues --- 0.32602 0.32907 0.33145 0.33584 0.33741 Eigenvalues --- 0.33822 0.34113 0.34237 0.34514 0.35098 Eigenvalues --- 0.35136 0.35687 0.36215 0.36404 0.37622 Eigenvalues --- 0.37738 0.38329 0.38343 0.38363 0.38405 Eigenvalues --- 0.38439 0.38499 0.38521 0.38545 0.38587 Eigenvalues --- 0.38618 0.38758 0.38982 0.39180 0.39289 Eigenvalues --- 0.39451 0.39515 0.39879 0.40025 0.40535 Eigenvalues --- 0.40738 0.41124 0.41228 0.41265 0.41319 Eigenvalues --- 0.41616 0.43909 0.44691 0.46448 0.47270 Eigenvalues --- 0.48839 0.49473 0.50145 0.51850 0.56236 Eigenvalues --- 0.58066 0.60242 0.61845 0.76016 0.84102 Eigenvalues --- 0.95902 2.12193 3.47139 24.160141000.00000 RFO step: Lambda=-2.38425476D-03. Quartic linear search produced a step of 0.20888. Maximum step size ( 0.141) exceeded in Quadratic search. -- Step size scaled by 0.298 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57734 -0.00291 -0.00010 -0.00017 -0.00027 2.57707 r2 2.53859 0.00116 0.00009 0.00034 0.00042 2.53901 r3 2.53625 0.00360 0.00003 0.00048 0.00051 2.53676 r4 2.58047 0.00203 -0.00003 -0.00053 -0.00057 2.57990 r5 2.65447 -0.00315 0.00004 -0.00002 0.00002 2.65450 r6 2.89448 -0.00478 -0.00083 -0.00543 -0.00626 2.88822 r7 3.72018 -0.00176 0.00100 0.00098 0.00199 3.72216 r8 3.57822 -0.00043 -0.00027 -0.00036 -0.00063 3.57759 r9 3.55781 -0.00027 0.00001 -0.00084 -0.00082 3.55699 r10 3.55253 0.00067 -0.00015 0.00171 0.00155 3.55409 r11 3.68311 -0.00306 0.00005 -0.00254 -0.00249 3.68063 r12 3.55627 -0.00004 -0.00005 -0.00044 -0.00049 3.55578 r13 3.57548 -0.00016 0.00013 -0.00009 0.00004 3.57552 r14 3.57275 -0.00198 -0.00020 -0.00091 -0.00111 3.57164 r15 2.82637 -0.00001 -0.00002 -0.00007 -0.00009 2.82628 r16 2.00944 0.00015 0.00008 0.00047 0.00055 2.00999 r17 2.01950 -0.00008 0.00000 -0.00004 -0.00004 2.01947 r18 2.02117 0.00002 0.00000 0.00000 0.00000 2.02117 r19 2.00608 0.00247 0.00008 0.00133 0.00140 2.00749 r20 2.07608 -0.00072 -0.00026 -0.00152 -0.00178 2.07431 r21 2.05922 -0.00005 0.00009 -0.00039 -0.00030 2.05891 r22 2.04993 0.00067 -0.00005 0.00032 0.00027 2.05020 r23 2.05604 -0.00042 -0.00008 -0.00007 -0.00016 2.05589 r24 2.05749 0.00004 -0.00003 -0.00007 -0.00010 2.05738 r25 2.05753 0.00009 -0.00004 0.00009 0.00004 2.05757 r26 2.04405 0.00074 0.00027 0.00062 0.00090 2.04495 r27 2.05652 -0.00014 0.00004 -0.00019 -0.00015 2.05637 r28 2.04929 0.00056 -0.00017 0.00054 0.00037 2.04966 r29 2.05629 -0.00022 -0.00005 -0.00043 -0.00048 2.05581 r30 2.05810 0.00000 -0.00003 -0.00004 -0.00007 2.05803 r31 2.04944 0.00019 0.00015 0.00003 0.00019 2.04963 r32 2.05323 0.00030 -0.00001 0.00031 0.00030 2.05353 r33 2.05723 0.00005 0.00001 0.00006 0.00007 2.05731 r34 2.05725 -0.00002 -0.00001 -0.00001 -0.00002 2.05722 r35 2.05154 0.00000 -0.00001 0.00006 0.00005 2.05159 r36 2.05890 -0.00018 0.00008 -0.00019 -0.00011 2.05878 r37 2.04845 0.00200 0.00008 0.00108 0.00117 2.04961 r38 2.04964 0.00056 -0.00035 0.00021 -0.00014 2.04950 r39 2.03642 -0.00005 0.00001 -0.00003 -0.00001 2.03641 r40 2.03971 0.00000 0.00001 0.00006 0.00007 2.03978 r41 2.03909 0.00003 -0.00001 -0.00003 -0.00005 2.03904 a1 2.11745 -0.00696 0.00000 0.00032 0.00032 2.11777 a2 2.08080 0.00230 0.00003 0.00048 0.00051 2.08130 a3 2.12302 0.00423 0.00000 -0.00040 -0.00040 2.12263 a4 2.12095 -0.01385 -0.00004 -0.00096 -0.00100 2.11995 a5 2.10090 0.01186 -0.00005 0.00486 0.00481 2.10571 a6 2.02336 0.00131 -0.00114 -0.00167 -0.00280 2.02056 a7 2.02394 -0.00405 -0.00048 -0.00425 -0.00473 2.01921 a8 1.87491 -0.00312 -0.00112 -0.00089 -0.00201 1.87290 a9 1.94430 -0.00317 0.00243 -0.00433 -0.00190 1.94241 a10 2.02225 -0.00643 -0.00010 0.00250 0.00240 2.02465 a11 1.93743 -0.00374 -0.00207 -0.00172 -0.00379 1.93364 a12 1.88988 0.00088 -0.00020 0.00064 0.00044 1.89032 a13 1.99825 -0.01029 0.00224 -0.00636 -0.00412 1.99413 a14 2.11198 0.00066 -0.00013 0.00001 -0.00012 2.11186 a15 2.05935 -0.00016 0.00014 0.00050 0.00064 2.05998 a16 2.12469 -0.00011 0.00003 -0.00008 -0.00006 2.12464 a17 2.03796 0.00005 -0.00001 -0.00004 -0.00004 2.03792 a18 2.04697 0.00175 0.00016 0.00139 0.00156 2.04853 a19 1.82759 0.00105 0.00094 0.00574 0.00668 1.83426 a20 1.84301 0.00018 -0.00070 0.00550 0.00480 1.84781 a21 2.00750 -0.00073 0.00055 -0.00276 -0.00220 2.00530 a22 1.98256 0.00033 0.00028 -0.00264 -0.00236 1.98020 a23 1.89532 0.00002 0.00065 0.00203 0.00268 1.89801 a24 1.93676 -0.00005 0.00056 0.00025 0.00081 1.93757 a25 2.00882 -0.00058 -0.00129 -0.00264 -0.00393 2.00490 a26 1.90206 0.00014 -0.00107 0.00049 -0.00058 1.90149 a27 1.98170 -0.00020 0.00024 -0.00156 -0.00132 1.98038 a28 1.95091 0.00086 0.00067 0.00209 0.00277 1.95367 a29 1.87669 0.00018 0.00087 0.00186 0.00273 1.87942 a30 1.99052 -0.00008 -0.00052 0.00067 0.00015 1.99068 a31 1.96704 0.00003 -0.00025 -0.00195 -0.00220 1.96484 a32 1.89914 0.00064 0.00012 0.00243 0.00254 1.90169 a33 1.93150 -0.00015 0.00018 -0.00138 -0.00120 1.93030 a34 2.01954 -0.00021 -0.00022 -0.00071 -0.00094 2.01860 a35 1.88472 -0.00043 -0.00122 0.00334 0.00212 1.88684 a36 2.03213 -0.00315 -0.00030 -0.00357 -0.00388 2.02825 a37 1.94296 -0.00125 0.00132 -0.00299 -0.00167 1.94129 a38 1.89862 0.00003 0.00004 0.00000 0.00004 1.89866 a39 1.90313 0.00005 0.00003 0.00035 0.00037 1.90350 a40 1.90196 0.00006 -0.00002 -0.00006 -0.00008 1.90188 d1 -0.00785 0.01258 0.00012 0.00084 0.00096 -0.00689 d2 0.00493 0.00524 0.00000 -0.00144 -0.00144 0.00349 d3 0.00621 0.01339 0.00015 0.00413 0.00428 0.01049 d4 3.15123 0.00635 0.00177 0.00464 0.00640 3.15763 d6 5.76265 0.00405 0.00371 0.01542 0.01913 5.78177 d7 3.74401 -0.00231 0.00309 0.00868 0.01177 3.75578 d8 1.59823 0.00121 0.00345 0.01107 0.01453 1.61276 d10 3.09355 -0.00104 -0.00241 -0.00198 -0.00439 3.08916 d11 1.07087 0.00005 -0.00114 0.00018 -0.00096 1.06991 d12 5.19690 0.00922 0.00004 0.00543 0.00547 5.20237 d13 3.13146 -0.00035 0.00048 -0.00360 -0.00312 3.12834 d14 3.13039 -0.00101 -0.00010 -0.00042 -0.00052 3.12987 d15 3.14809 -0.00013 0.00025 0.00087 0.00112 3.14921 d16 3.14523 0.00033 -0.00015 -0.00050 -0.00064 3.14459 d17 3.14848 -0.00155 -0.00045 -0.00118 -0.00162 3.14686 d18 5.14423 -0.00120 0.00207 0.01600 0.01807 5.16230 d19 3.17697 -0.00023 -0.00784 -0.01733 -0.02517 3.15181 d20 1.13061 -0.00125 -0.00733 -0.02152 -0.02885 1.10176 d21 5.19767 0.00074 -0.00766 -0.01476 -0.02242 5.17525 d22 3.11083 -0.00011 -0.00458 -0.01041 -0.01499 3.09584 d23 1.06553 -0.00025 -0.00548 -0.01207 -0.01756 1.04797 d24 5.20655 0.00053 -0.00480 -0.00985 -0.01464 5.19190 d25 3.29100 0.00004 0.00902 0.01039 0.01941 3.31041 d26 1.21102 -0.00060 0.00985 0.01121 0.02106 1.23208 d27 5.35791 -0.00025 0.00876 0.01151 0.02027 5.37818 d28 3.20848 0.00015 0.00668 0.01594 0.02262 3.23110 d29 1.14279 -0.00011 0.00635 0.01415 0.02050 1.16329 d30 5.26180 0.00076 0.00719 0.01605 0.02325 5.28505 d31 2.96622 0.00026 -0.00124 0.01755 0.01631 2.98253 d32 0.92081 0.00000 -0.00143 0.01667 0.01525 0.93606 d33 5.06763 -0.00012 -0.00153 0.01916 0.01763 5.08526 d34 2.91673 -0.00068 -0.00714 -0.07048 -0.07762 2.83911 d35 0.81351 0.00104 -0.00600 -0.07091 -0.07692 0.73659 d36 4.95591 -0.00037 -0.00730 -0.06865 -0.07596 4.87995 d37 0.10187 -0.00002 0.00213 0.01038 0.01251 0.11438 d38 4.29483 0.00013 0.00199 0.01021 0.01219 4.30703 d39 2.18655 -0.00014 0.00212 0.00967 0.01179 2.19835 d5 7.07872 0.00951 -0.00031 0.02637 0.02605 7.10478 d9 3.14159 0.01692 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.013847 0.002500 NO RMS Force 0.003340 0.001667 NO Maximum Displacement 0.077624 0.010000 NO RMS Displacement 0.014875 0.006667 NO Predicted change in Energy=-6.176101D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.363726( 1) 3 3 N 2 1.343588( 2) 1 121.339( 42) 4 4 C 3 1.342397( 3) 2 119.250( 43) 1 -0.395( 82) 0 5 5 C 4 1.365225( 4) 3 121.617( 44) 2 0.200( 83) 0 6 6 C 1 1.404700( 5) 2 121.464( 45) 3 0.601( 84) 0 7 7 C 6 1.528379( 6) 1 120.649( 46) 2 180.919( 85) 0 8 8 Si 7 1.969685( 7) 6 115.769( 47) 1 407.074( 86) 0 9 9 C 8 1.893179( 8) 7 115.692( 48) 6 331.271( 87) 0 10 10 C 8 1.882276( 9) 7 107.309( 49) 6 215.190( 88) 0 11 11 C 8 1.880742( 10) 7 111.292( 50) 6 92.404( 89) 0 12 12 Si 7 1.947703( 11) 6 116.004( 51) 1 180.000( 90) 0 13 13 C 12 1.881635( 12) 7 110.789( 52) 6 176.996( 91) 0 14 14 C 12 1.892082( 13) 7 108.308( 53) 6 61.301( 92) 0 15 15 C 12 1.890029( 14) 7 114.255( 54) 6 298.074( 93) 0 16 16 C 3 1.495603( 15) 2 121.001( 55) 1 179.241( 94) 0 17 17 H 1 1.063642( 16) 2 118.028( 56) 3 179.328( 95) 0 18 18 H 2 1.068655( 17) 1 121.733( 57) 6 180.436( 96) 0 19 19 H 4 1.069556( 18) 3 116.764( 58) 2 180.172( 97) 0 20 20 H 5 1.062316( 19) 4 117.372( 59) 3 180.302( 98) 0 21 21 H 7 1.097675( 20) 6 105.096( 60) 1 295.778( 99) 0 22 22 H 9 1.089530( 21) 8 105.872( 61) 7 180.585(100) 0 23 23 H 9 1.084921( 22) 8 114.895( 62) 7 63.126(101) 0 24 24 H 9 1.087928( 23) 8 113.457( 63) 7 296.520(102) 0 25 25 H 10 1.088721( 24) 8 108.748( 64) 7 177.378(103) 0 26 26 H 10 1.088821( 25) 8 111.015( 65) 7 60.044(104) 0 27 27 H 10 1.082140( 26) 8 114.872( 66) 7 297.474(105) 0 28 28 H 11 1.088183( 27) 8 108.947( 67) 7 189.672(106) 0 29 29 H 11 1.084634( 28) 8 113.468( 68) 7 70.593(107) 0 30 30 H 11 1.087887( 29) 8 111.937( 69) 7 308.147(108) 0 31 31 H 13 1.089063( 30) 12 107.683( 70) 7 185.128(109) 0 32 32 H 13 1.084619( 31) 12 114.057( 71) 7 66.652(110) 0 33 33 H 13 1.086684( 32) 12 112.577( 72) 7 302.811(111) 0 34 34 H 14 1.088679( 33) 12 108.959( 73) 7 170.886(112) 0 35 35 H 14 1.088636( 34) 12 110.598( 74) 7 53.632(113) 0 36 36 H 14 1.085656( 35) 12 115.658( 75) 7 291.364(114) 0 37 37 H 15 1.089462( 36) 12 108.108( 76) 7 162.669(115) 0 38 38 H 15 1.084609( 37) 12 116.210( 77) 7 42.204(116) 0 39 39 H 15 1.084550( 38) 12 111.228( 78) 7 279.601(117) 0 40 40 H 16 1.077622( 39) 3 108.785( 79) 2 6.553(118) 0 41 41 H 16 1.079406( 40) 3 109.063( 80) 2 246.774(119) 0 42 42 H 16 1.079015( 41) 3 108.970( 81) 2 125.956(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.363726 3 7 0 1.147561 0.000000 2.062534 4 6 0 2.316936 -0.008073 1.403349 5 6 0 2.369506 -0.012240 0.039143 6 6 0 1.198097 -0.012565 -0.733204 7 6 0 1.176651 0.008747 -2.261283 8 14 0 -0.018599 1.341710 -3.082407 9 6 0 -1.542412 1.815613 -2.063812 10 6 0 -0.722490 0.572670 -4.649594 11 6 0 0.891515 2.949162 -3.435933 12 14 0 2.914709 -0.012010 -3.140074 13 6 0 2.716794 -0.074905 -5.010214 14 6 0 3.804330 -1.611432 -2.660078 15 6 0 4.001899 1.482951 -2.745970 16 6 0 1.138783 0.016993 3.558015 17 1 0 -0.938829 -0.011008 -0.499812 18 1 0 -0.908900 0.002607 1.925793 19 1 0 3.205447 -0.010613 1.998742 20 1 0 3.330940 -0.023587 -0.412554 21 1 0 0.693880 -0.932738 -2.553563 22 1 0 -2.087689 2.543121 -2.664213 23 1 0 -1.326366 2.294355 -1.114505 24 1 0 -2.227699 0.986961 -1.898569 25 1 0 -1.424164 1.273599 -5.098666 26 1 0 -1.281903 -0.333467 -4.422647 27 1 0 0.011885 0.326712 -5.405388 28 1 0 0.167857 3.708726 -3.724939 29 1 0 1.608913 2.870285 -4.245594 30 1 0 1.416561 3.320398 -2.558432 31 1 0 3.710155 -0.177323 -5.444730 32 1 0 2.275585 0.818605 -5.438435 33 1 0 2.136270 -0.932406 -5.339705 34 1 0 4.702061 -1.712821 -3.267549 35 1 0 3.178451 -2.476422 -2.872673 36 1 0 4.114451 -1.683546 -1.622160 37 1 0 5.027974 1.236182 -3.016530 38 1 0 4.013043 1.807680 -1.711174 39 1 0 3.718703 2.342809 -3.343208 40 1 0 0.122432 -0.088572 3.900294 41 1 0 1.545485 0.955704 3.902300 42 1 0 1.730157 -0.809033 3.921652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363726 0.000000 3 N 2.360284 1.343588 0.000000 4 C 2.708810 2.317289 1.342397 0.000000 5 C 2.369861 2.714632 2.363770 1.365225 0.000000 6 C 1.404700 2.415100 2.796223 2.411780 1.403111 7 C 2.549115 3.811204 4.323924 3.837977 2.591390 8 Si 3.361810 4.644204 5.443394 5.234372 4.156958 9 C 3.151953 4.174147 5.249679 5.499237 4.802767 10 C 4.740113 6.083582 6.991259 6.798051 5.646842 11 C 4.614975 5.703428 6.244698 5.847711 4.799012 12 Si 4.284359 5.364689 5.494550 4.582580 3.225626 13 C 5.699897 6.929192 7.245127 6.426364 5.061674 14 C 4.913822 5.767204 5.653158 4.614601 3.449917 15 C 5.074908 5.924858 5.785163 4.720075 3.557690 16 C 3.735851 2.472249 1.495603 2.455861 3.728001 17 H 1.063642 2.086695 3.304355 3.771212 3.351948 18 H 2.129503 1.068655 2.061003 3.267886 3.782541 19 H 3.777562 3.267759 2.058902 1.069556 2.130452 20 H 3.356474 3.775035 3.300570 2.079892 1.062316 21 H 2.805735 4.086150 4.731192 4.375668 3.221360 22 H 4.233667 5.200981 6.267092 6.515703 5.805566 23 H 2.874966 3.628353 4.634432 4.991435 4.506746 24 H 3.088899 4.071770 5.296868 5.704951 5.087969 25 H 5.444877 6.738903 7.714830 7.610172 6.514783 26 H 4.616739 5.936041 6.933330 6.855637 5.774387 27 H 5.415266 6.777005 7.560844 7.196127 5.942742 28 H 5.259086 6.298995 6.943292 6.688234 5.732465 29 H 5.371424 6.503200 6.945780 6.379404 5.219810 30 H 4.424620 5.330574 5.696555 5.252153 4.331510 31 H 6.591037 7.755757 7.934566 6.990414 5.647783 32 H 5.951888 7.219266 7.629357 6.891670 5.541028 33 H 5.826275 7.097114 7.525960 6.808511 5.461970 34 H 5.976622 6.818493 6.631592 5.514733 4.389419 35 H 4.948481 5.846563 5.883320 5.011918 3.899392 36 H 4.732276 5.355236 5.021328 3.897689 2.932239 37 H 5.992338 6.781984 6.510195 5.332281 4.238295 38 H 4.722323 5.369099 5.071446 3.984217 3.012794 39 H 5.522187 6.439933 6.428186 5.479179 4.336691 40 H 3.903220 2.541065 2.106204 3.325216 4.468070 41 H 4.304630 3.121898 2.111031 2.787249 4.066928 42 H 4.362033 3.192328 2.109567 2.706971 4.014663 6 7 8 9 10 6 C 0.000000 7 C 1.528379 0.000000 8 Si 2.972064 1.969685 0.000000 9 C 3.552906 3.270637 1.893179 0.000000 10 C 4.401053 3.103027 1.882276 2.983865 0.000000 11 C 4.021264 3.179173 1.880742 3.015237 3.118606 12 Si 2.956312 1.947703 3.231126 4.936038 3.981171 13 C 4.539069 3.152088 3.633953 5.513273 3.518249 14 C 3.614093 3.112670 4.849144 6.378700 5.405606 15 C 3.761530 3.223387 4.037022 5.596016 5.174192 16 C 4.291730 5.819427 6.869469 6.482960 8.434332 17 H 2.149634 2.752895 3.057199 2.479304 4.196209 18 H 3.392628 4.677731 5.260028 4.427784 6.602684 19 H 3.390130 4.718495 6.167765 6.510116 7.743984 20 H 2.156840 2.838980 4.495727 5.464327 5.893923 21 H 2.101109 1.097675 2.441397 3.576911 2.943757 22 H 4.588760 4.152267 2.428870 1.089530 3.112585 23 H 3.440957 3.578295 2.547631 1.084921 3.978155 24 H 3.754092 3.560627 2.531292 1.087928 3.163136 25 H 5.252402 4.051522 2.458771 3.085142 1.088721 26 H 4.457058 3.291366 2.489658 3.201642 1.088821 27 H 4.832340 3.367963 2.535230 3.974770 1.082140 28 H 4.884657 4.104850 2.459751 3.044378 3.388592 29 H 4.562508 3.508951 2.517606 3.975343 3.298135 30 H 3.806288 3.333599 2.499888 3.356271 4.061836 31 H 5.341915 4.072787 4.668151 6.556817 4.565421 32 H 4.898064 3.458008 3.329833 5.192226 3.109857 33 H 4.790213 3.359066 3.861407 5.640549 3.303637 34 H 4.646670 4.050294 5.625750 7.272707 6.046426 35 H 3.817031 3.249164 4.984300 6.431358 5.260395 36 H 3.476715 3.450073 5.326030 6.666279 6.136112 37 H 4.630432 4.112138 5.048106 6.664337 6.014564 38 H 3.491939 3.403512 4.283870 5.566641 5.708313 39 H 4.325895 3.616688 3.877840 5.440048 4.956232 40 H 4.757324 6.251870 7.129075 6.478285 8.616944 41 H 4.748275 6.246801 7.168088 6.772669 8.855807 42 H 4.752381 6.261295 7.532641 7.309189 9.021687 11 12 13 14 15 11 C 0.000000 12 Si 3.598525 0.000000 13 C 3.867167 1.881635 0.000000 14 C 5.466760 1.892082 3.011111 0.000000 15 C 3.507180 1.890029 3.034009 3.101874 0.000000 16 C 7.587757 6.929584 8.712813 6.958561 7.077195 17 H 4.553413 4.671267 5.806151 5.452125 5.629204 18 H 6.377444 6.346905 7.826868 6.771253 6.937776 19 H 6.606833 5.147033 7.026263 4.962447 5.037595 20 H 4.891712 2.759120 4.638781 2.792259 2.857389 21 H 3.985823 2.474635 3.295936 3.185415 4.100679 22 H 3.104203 5.637297 5.953220 7.209453 6.181726 23 H 3.276705 5.235357 6.094020 6.630837 5.631205 24 H 3.992896 5.383645 5.937836 6.611877 6.306504 25 H 3.306745 4.930993 4.355895 6.450369 5.917869 26 H 4.058694 4.399986 4.049897 5.532595 5.833454 27 H 3.395548 3.697670 2.762968 5.067126 4.932505 28 H 1.088183 4.661667 4.739712 6.531611 4.540081 29 H 1.084634 3.351850 3.238238 5.236363 3.146418 30 H 1.087887 3.699688 4.385193 5.480394 3.177319 31 H 4.664215 2.443666 1.089063 3.133660 3.181969 32 H 3.234955 2.526038 1.084619 3.995174 3.266632 33 H 4.498926 2.508282 1.086684 3.228607 4.005245 34 H 6.023512 2.470554 3.108205 1.088679 3.312889 35 H 5.914753 2.492868 3.247998 1.088636 4.046079 36 H 5.927822 2.556849 4.002509 1.085656 3.361893 37 H 4.496720 2.457465 3.321939 3.119818 1.089462 38 H 3.744558 2.561125 4.013484 3.554477 1.084609 39 H 2.892966 2.496566 3.102913 4.013729 1.084550 40 H 7.977440 7.574262 9.280520 7.675542 7.854475 41 H 7.632248 7.239217 9.048040 7.399822 7.107141 42 H 8.304300 7.204608 9.016131 6.947316 7.407509 16 17 18 19 20 16 C 0.000000 17 H 4.558861 0.000000 18 H 2.618656 2.425828 0.000000 19 H 2.589053 4.839194 4.115015 0.000000 20 H 4.535705 4.270680 4.841983 2.414594 0.000000 21 H 6.200912 2.780866 4.848546 5.280318 3.516328 22 H 7.450340 3.539503 5.376980 7.502133 6.404647 23 H 5.752893 2.417173 3.830117 5.961754 5.249390 24 H 6.484470 2.147940 4.163404 6.760419 5.841911 25 H 9.115145 4.799502 7.157090 8.570630 6.800982 26 H 8.347065 3.950988 6.368262 7.840585 6.120065 27 H 9.039271 5.008252 7.395884 8.070549 6.005600 28 H 8.222712 5.046049 6.842915 7.471342 5.908227 29 H 8.322175 5.368772 7.255961 7.059760 5.102162 30 H 6.957052 4.569907 6.043491 5.921451 4.410428 31 H 9.364781 6.789177 8.700152 7.462425 5.048785 32 H 9.103351 5.950690 8.064654 7.540812 5.204089 33 H 9.003653 5.807734 7.933144 7.472995 5.150729 34 H 7.891611 6.509699 7.835584 5.733340 3.589496 35 H 7.192434 5.353572 6.773278 5.460002 3.477332 36 H 6.211332 5.439917 6.376923 4.090956 2.198295 37 H 7.735429 6.594853 7.822706 5.479877 3.353748 38 H 6.263567 5.412583 6.380543 4.209735 2.346319 39 H 7.726078 5.942892 7.392809 5.859902 3.786677 40 H 1.077622 4.526944 2.229487 3.623115 5.375817 41 H 1.079406 5.146352 3.292260 2.704215 4.771250 42 H 1.079015 5.225866 3.406880 2.551772 4.686659 21 22 23 24 25 21 H 0.000000 22 H 4.453197 0.000000 23 H 4.070185 1.744446 0.000000 24 H 3.556668 1.739956 1.770998 0.000000 25 H 3.978892 2.824626 4.114006 3.311865 0.000000 26 H 2.785017 3.466430 4.225071 3.001504 1.749257 27 H 3.191276 4.103013 4.906548 4.213009 1.747258 28 H 4.815808 2.751593 3.323780 4.059842 3.217375 29 H 4.261835 4.033940 4.330274 4.875964 3.532237 30 H 4.314100 3.590978 3.265171 4.377326 4.325725 31 H 4.245870 6.981911 7.087071 7.013481 5.346603 32 H 3.727128 5.450543 5.817925 5.730494 3.743074 33 H 3.137369 6.089284 6.344616 5.879593 4.195384 34 H 4.145337 8.036029 7.552151 7.562043 7.057076 35 H 2.942428 7.278152 6.792999 6.493871 6.340486 36 H 3.623745 7.577409 6.758987 6.887008 7.176842 37 H 4.868565 7.243264 6.716775 7.345525 6.779880 38 H 4.385926 6.218367 5.394641 6.297265 6.428341 39 H 4.527947 5.849389 5.515631 6.267775 5.538405 40 H 6.533868 7.409669 5.738080 6.348756 9.231941 41 H 6.780089 7.670654 5.933620 6.920114 9.483525 42 H 6.558778 8.317842 6.658545 7.263965 9.780247 26 27 28 29 30 26 H 0.000000 27 H 1.753712 0.000000 28 H 4.350623 3.779716 0.000000 29 H 4.318818 3.219531 1.746628 0.000000 30 H 4.909963 4.363534 1.752369 1.756734 0.000000 31 H 5.098007 3.732666 5.532353 3.891151 5.081863 32 H 3.874896 2.316762 3.966281 2.465098 3.910410 33 H 3.589378 2.470365 5.293603 3.991948 5.132232 34 H 6.248575 5.543266 7.082470 5.615068 6.052326 35 H 5.185502 4.929436 6.931528 5.738957 6.066805 36 H 6.227847 5.931694 7.005275 5.822156 5.761482 37 H 6.652481 5.629825 5.498732 3.983826 4.194772 38 H 6.322424 5.643558 4.738637 3.651336 3.122160 39 H 5.773534 4.696566 3.823605 2.354516 2.621338 40 H 8.444138 9.315600 8.518550 8.793176 7.416939 41 H 8.885990 9.454132 8.225069 8.370054 6.881094 42 H 8.884030 9.551756 9.017831 8.958570 7.690386 31 32 33 34 35 31 H 0.000000 32 H 1.746397 0.000000 33 H 1.748798 1.759318 0.000000 34 H 2.842842 4.124155 3.389124 0.000000 35 H 3.490565 4.272646 3.091339 1.749400 0.000000 36 H 4.128462 4.919974 4.277564 1.747411 1.751722 37 H 3.103352 3.689938 4.296728 2.977557 4.150283 38 H 4.239271 4.229599 4.919003 3.910368 4.516542 39 H 3.281391 2.965765 4.149353 4.173829 4.872192 40 H 10.010449 9.626572 9.494482 8.659628 7.804753 41 H 9.661082 9.370228 9.451384 8.275973 7.768290 42 H 9.594194 9.516193 9.271078 7.831581 7.144270 36 37 38 39 40 36 H 0.000000 37 H 3.362083 0.000000 38 H 3.493832 1.749471 0.000000 39 H 4.396607 1.745145 1.742566 0.000000 40 H 6.998404 8.582643 7.086691 8.444708 0.000000 41 H 6.639645 7.750910 6.190783 7.690535 1.765105 42 H 6.097826 7.949645 6.617210 8.164963 1.761903 41 42 41 H 0.000000 42 H 1.774479 0.000000 Interatomic angles: C1-C2-N3=121.3393 C2-N3-C4=119.2498 N3-C4-C5=121.6175 C2-C1-C6=121.4641 C1-C6-C7=120.6485 C6-C7-Si8=115.7694 C7-Si8-C9=115.6922 C7-Si8-C10=107.3091 C9-Si8-C10=104.4328 C7-Si8-C11=111.2916 C9-Si8-C11=106.0626 C10-Si8-C11=111.9414 C6-C7-Si12=116.0041 Si8-C7-Si12=111.1386 C7-Si12-C13=110.7893 C7-Si12-C14=108.3076 C13-Si12-C14=105.8629 C7-Si12-C15=114.2549 C13-Si12-C15=107.1087 C14-Si12-C15=110.1983 C2-N3-C16=121.0008 C4-N3-C16=119.7483 C2-C1-H17=118.0282 C6-C1-H17=120.4953 C1-C2-H18=121.7327 N3-C2-H18=116.9278 N3-C4-H19=116.764 C5-C4-H19=121.6185 C4-C5-H20=117.372 C6-C7-H21=105.0956 Si8-C7-H21=101.6863 Si12-C7-H21=105.2595 Si8-C9-H22=105.8715 Si8-C9-H23=114.895 H22-C9-H23=106.6902 Si8-C9-H24=113.4571 H22-C9-H24=106.084 H23-C9-H24=109.1862 Si8-C10-H25=108.7477 Si8-C10-H26=111.0147 H25-C10-H26=106.8961 Si8-C10-H27=114.8721 H25-C10-H27=107.1948 H26-C10-H27=107.7635 Si8-C11-H28=108.9472 Si8-C11-H29=113.4676 H28-C11-H29=106.9993 Si8-C11-H30=111.9372 H28-C11-H30=107.2767 H29-C11-H30=107.9217 Si12-C13-H31=107.6828 Si12-C13-H32=114.0574 H31-C13-H32=106.9172 Si12-C13-H33=112.5768 H31-C13-H33=106.983 H32-C13-H33=108.2424 Si12-C14-H34=108.9586 Si12-C14-H35=110.5978 H34-C14-H35=106.9248 Si12-C14-H36=115.6575 H34-C14-H36=106.9607 H35-C14-H36=107.3464 Si12-C15-H37=108.1082 Si12-C15-H38=116.2102 H37-C15-H38=107.1621 Si12-C15-H39=111.2276 H37-C15-H39=106.7831 H38-C15-H39=106.9 N3-C16-H40=108.7852 N3-C16-H41=109.0626 H40-C16-H41=109.8308 N3-C16-H42=108.9696 H40-C16-H42=109.5647 H41-C16-H42=110.595 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.772507 1.056391 -0.689172 2 6 0 -3.121763 1.027239 -0.493189 3 7 0 -3.729444 -0.053208 0.025063 4 6 0 -2.992965 -1.127874 0.348670 5 6 0 -1.639924 -1.149068 0.167924 6 6 0 -0.961265 -0.045025 -0.369879 7 6 0 0.551714 0.015453 -0.577678 8 14 0 1.444424 1.636949 0.095729 9 6 0 0.385027 3.205718 0.123382 10 6 0 2.847003 2.038915 -1.093456 11 6 0 2.062570 1.395378 1.855481 12 14 0 1.545358 -1.587242 -0.090247 13 6 0 3.373313 -1.386817 -0.488944 14 6 0 0.934379 -3.016450 -1.169154 15 6 0 1.422590 -2.050912 1.737907 16 6 0 -5.207560 -0.070727 0.252422 17 1 0 -1.347867 1.934697 -1.112957 18 1 0 -3.743839 1.860104 -0.740944 19 1 0 -3.517544 -1.966525 0.755402 20 1 0 -1.124311 -2.036309 0.442625 21 1 0 0.687374 0.120928 -1.661819 22 1 0 1.030694 3.994543 0.508020 23 1 0 -0.478291 3.162305 0.779011 24 1 0 0.067425 3.531278 -0.864913 25 1 0 3.328197 2.959866 -0.768472 26 1 0 2.467797 2.217556 -2.098355 27 1 0 3.617442 1.282023 -1.161019 28 1 0 2.391161 2.355056 2.249420 29 1 0 2.906061 0.717341 1.927744 30 1 0 1.279329 1.026739 2.514370 31 1 0 3.862812 -2.337831 -0.283954 32 1 0 3.877077 -0.636760 0.111085 33 1 0 3.549213 -1.158649 -1.536742 34 1 0 1.588151 -3.874594 -1.022891 35 1 0 0.990374 -2.751445 -2.223557 36 1 0 -0.078964 -3.353319 -0.973439 37 1 0 1.734120 -3.089320 1.845538 38 1 0 0.440390 -1.962997 2.189493 39 1 0 2.100876 -1.456433 2.340212 40 1 0 -5.633612 0.826503 -0.165582 41 1 0 -5.400573 -0.107711 1.313787 42 1 0 -5.627992 -0.933813 -0.240115 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5617550 0.3002438 0.2278287 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1418.3841816504 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.66023751 A.U. after 12 cycles Convg = 0.5100D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000259687 -0.008018586 0.000122911 2 6 -0.000061848 -0.000085262 -0.000351152 3 7 -0.000298264 -0.000027577 0.000110967 4 6 0.000273671 0.000155577 -0.000392848 5 6 0.000327462 0.000930493 -0.000096457 6 6 -0.001739115 0.010287601 -0.001808560 7 6 -0.000021440 0.003329787 0.001949819 8 14 -0.001053313 -0.000154005 0.000243876 9 6 0.000331261 -0.000253017 -0.000376399 10 6 0.000118929 0.000185466 0.000150285 11 6 0.000372806 0.000053441 0.000221088 12 14 -0.000028625 -0.005396739 -0.000493230 13 6 -0.000172817 -0.000114589 0.000161570 14 6 0.000049447 0.000144457 -0.000480805 15 6 -0.000278168 -0.000689754 0.000709572 16 6 0.000240856 0.000020460 -0.000052679 17 1 -0.000337822 -0.000336436 -0.000255513 18 1 0.000025180 -0.000024711 -0.000072199 19 1 0.000017013 -0.000073156 0.000005642 20 1 0.001301720 0.000637259 -0.001311127 21 1 0.000874134 0.000340631 -0.000443965 22 1 0.000056078 0.000093809 0.000076068 23 1 0.000465290 -0.000273587 0.000714417 24 1 0.000335683 0.000299992 0.000407591 25 1 -0.000020212 0.000021641 -0.000022109 26 1 0.000040337 -0.000084671 0.000040429 27 1 0.000515050 -0.000252487 -0.000152760 28 1 0.000038205 -0.000071728 -0.000014532 29 1 0.000311912 -0.000049433 -0.000023397 30 1 -0.000254425 0.000284534 -0.000288398 31 1 -0.000022636 -0.000057225 -0.000032238 32 1 -0.000084425 -0.000011151 -0.000064060 33 1 -0.000325824 -0.000034834 -0.000022417 34 1 0.000120515 -0.000145682 0.000149888 35 1 -0.000031417 0.000038783 -0.000019712 36 1 0.000012549 0.000108828 0.000065492 37 1 -0.000126675 -0.000145145 0.000228245 38 1 -0.000524828 -0.000616984 0.001747482 39 1 -0.000153168 -0.000000138 -0.000366254 40 1 0.000027441 0.000021846 -0.000000633 41 1 -0.000045567 0.000001423 -0.000012735 42 1 -0.000015263 -0.000039130 0.000048837 ------------------------------------------------------------------- Cartesian Forces: Max 0.010287601 RMS 0.001370634 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.002124( 1) 3 N 2 0.000677( 2) 1 -0.005417( 42) 4 C 3 0.002544( 3) 2 0.001209( 43) 1 0.008352( 82) 0 5 C 4 0.001464( 4) 3 0.002768( 44) 2 0.003380( 83) 0 6 C 1 -0.002258( 5) 2 -0.009808( 45) 3 0.008997( 84) 0 7 C 6 -0.004120( 6) 1 0.006868( 46) 2 0.004512( 85) 0 8 Si 7 -0.001305( 7) 6 -0.003488( 47) 1 0.003376( 86) 0 9 C 8 -0.000548( 8) 7 -0.004584( 48) 6 0.003501( 87) 0 10 C 8 -0.000205( 9) 7 -0.002059( 49) 6 -0.001656( 88) 0 11 C 8 0.000432( 10) 7 -0.000529( 50) 6 0.000321( 89) 0 12 Si 7 -0.002038( 11) 6 -0.007369( 51) 1 0.022430( 90) 0 13 C 12 0.000028( 12) 7 -0.002447( 52) 6 -0.000647( 91) 0 14 C 12 -0.000125( 13) 7 0.000590( 53) 6 0.000116( 92) 0 15 C 12 -0.001288( 14) 7 -0.007221( 54) 6 0.008095( 93) 0 16 C 3 -0.000018( 15) 2 0.000517( 55) 1 -0.000101( 94) 0 17 H 1 0.000422( 16) 2 0.000131( 56) 3 -0.000590( 95) 0 18 H 2 -0.000059( 17) 1 -0.000097( 57) 6 0.000042( 96) 0 19 H 4 0.000017( 18) 3 0.000010( 58) 2 0.000132( 97) 0 20 H 5 0.001729( 19) 4 0.001274( 59) 3 -0.001167( 98) 0 21 H 7 -0.000558( 20) 6 0.001250( 60) 1 -0.001270( 99) 0 22 H 9 -0.000007( 21) 8 0.000046( 61) 7 -0.000260( 100) 0 23 H 9 0.000597( 22) 8 -0.000701( 62) 7 -0.001066( 101) 0 24 H 9 -0.000378( 23) 8 0.000391( 63) 7 0.000821( 102) 0 25 H 10 0.000036( 24) 8 0.000012( 64) 7 0.000011( 103) 0 26 H 10 0.000058( 25) 8 -0.000077( 65) 7 -0.000144( 104) 0 27 H 10 0.000514( 26) 8 -0.000402( 66) 7 0.000415( 105) 0 28 H 11 -0.000072( 27) 8 -0.000037( 67) 7 -0.000072( 106) 0 29 H 11 0.000227( 28) 8 0.000050( 68) 7 -0.000412( 107) 0 30 H 11 -0.000258( 29) 8 0.000600( 69) 7 -0.000529( 108) 0 31 H 13 -0.000002( 30) 12 0.000080( 70) 7 0.000113( 109) 0 32 H 13 0.000050( 31) 12 0.000118( 71) 7 -0.000139( 110) 0 33 H 13 0.000208( 32) 12 -0.000050( 72) 7 0.000479( 111) 0 34 H 14 0.000029( 33) 12 0.000453( 73) 7 0.000183( 112) 0 35 H 14 -0.000009( 34) 12 -0.000109( 74) 7 0.000007( 113) 0 36 H 14 0.000059( 35) 12 -0.000216( 75) 7 -0.000076( 114) 0 37 H 15 -0.000143( 36) 12 -0.000207( 76) 7 -0.000474( 115) 0 38 H 15 0.001477( 37) 12 -0.002463( 77) 7 0.000534( 116) 0 39 H 15 0.000242( 38) 12 -0.000554( 78) 7 -0.000309( 117) 0 40 H 16 -0.000028( 39) 3 0.000018( 79) 2 -0.000036( 118) 0 41 H 16 -0.000020( 40) 3 -0.000013( 80) 2 0.000082( 119) 0 42 H 16 0.000038( 41) 3 0.000078( 81) 2 -0.000068( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.022429923 RMS 0.003134387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 11 out of a maximum of 130 on scan point 8 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 5 6 7 8 9 10 11 Trust test= 9.14D-01 RLast= 1.63D-01 DXMaxT set to 2.00D-01 Maximum step size ( 0.200) exceeded in linear search. -- Step size scaled by 0.832 Quartic linear search produced a step of 1.23254. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57707 -0.00212 -0.00034 0.00000 -0.00034 2.57673 r2 2.53901 0.00068 0.00052 0.00000 0.00052 2.53953 r3 2.53676 0.00254 0.00063 0.00000 0.00063 2.53739 r4 2.57990 0.00146 -0.00070 0.00000 -0.00070 2.57920 r5 2.65450 -0.00226 0.00003 0.00000 0.00003 2.65453 r6 2.88822 -0.00412 -0.00771 0.00000 -0.00771 2.88050 r7 3.72216 -0.00131 0.00245 0.00000 0.00245 3.72461 r8 3.57759 -0.00055 -0.00078 0.00000 -0.00078 3.57681 r9 3.55699 -0.00020 -0.00102 0.00000 -0.00102 3.55597 r10 3.55409 0.00043 0.00192 0.00000 0.00192 3.55600 r11 3.68063 -0.00204 -0.00307 0.00000 -0.00307 3.67756 r12 3.55578 0.00003 -0.00061 0.00000 -0.00061 3.55517 r13 3.57552 -0.00013 0.00004 0.00000 0.00004 3.57556 r14 3.57164 -0.00129 -0.00137 0.00000 -0.00137 3.57027 r15 2.82628 -0.00002 -0.00011 0.00000 -0.00011 2.82617 r16 2.00999 0.00042 0.00068 0.00000 0.00068 2.01067 r17 2.01947 -0.00006 -0.00005 0.00000 -0.00005 2.01942 r18 2.02117 0.00002 0.00000 0.00000 0.00000 2.02116 r19 2.00749 0.00173 0.00173 0.00000 0.00173 2.00922 r20 2.07431 -0.00056 -0.00219 0.00000 -0.00219 2.07211 r21 2.05891 -0.00001 -0.00038 0.00000 -0.00038 2.05854 r22 2.05020 0.00060 0.00033 0.00000 0.00033 2.05054 r23 2.05589 -0.00038 -0.00019 0.00000 -0.00019 2.05569 r24 2.05738 0.00004 -0.00013 0.00000 -0.00013 2.05726 r25 2.05757 0.00006 0.00005 0.00000 0.00005 2.05763 r26 2.04495 0.00051 0.00111 0.00000 0.00111 2.04606 r27 2.05637 -0.00007 -0.00018 0.00000 -0.00018 2.05619 r28 2.04966 0.00023 0.00046 0.00000 0.00046 2.05012 r29 2.05581 -0.00026 -0.00060 0.00000 -0.00060 2.05521 r30 2.05803 0.00000 -0.00008 0.00000 -0.00008 2.05795 r31 2.04963 0.00005 0.00023 0.00000 0.00023 2.04987 r32 2.05353 0.00021 0.00038 0.00000 0.00038 2.05391 r33 2.05731 0.00003 0.00009 0.00000 0.00009 2.05740 r34 2.05722 -0.00001 -0.00003 0.00000 -0.00003 2.05720 r35 2.05159 0.00006 0.00006 0.00000 0.00006 2.05165 r36 2.05878 -0.00014 -0.00014 0.00000 -0.00014 2.05865 r37 2.04961 0.00148 0.00144 0.00000 0.00144 2.05105 r38 2.04950 0.00024 -0.00017 0.00000 -0.00017 2.04933 r39 2.03641 -0.00003 -0.00002 0.00000 -0.00002 2.03639 r40 2.03978 -0.00002 0.00008 0.00000 0.00008 2.03987 r41 2.03904 0.00004 -0.00006 0.00000 -0.00006 2.03898 a1 2.11777 -0.00542 0.00040 0.00000 0.00040 2.11817 a2 2.08130 0.00121 0.00062 0.00000 0.00062 2.08193 a3 2.12263 0.00277 -0.00049 0.00000 -0.00049 2.12214 a4 2.11995 -0.00981 -0.00123 0.00000 -0.00123 2.11872 a5 2.10571 0.00687 0.00593 0.00000 0.00593 2.11165 a6 2.02056 -0.00349 -0.00346 0.00000 -0.00346 2.01710 a7 2.01921 -0.00458 -0.00583 0.00000 -0.00583 2.01338 a8 1.87290 -0.00206 -0.00248 0.00000 -0.00248 1.87042 a9 1.94241 -0.00053 -0.00234 0.00000 -0.00234 1.94006 a10 2.02465 -0.00737 0.00296 0.00000 0.00296 2.02761 a11 1.93364 -0.00245 -0.00468 0.00000 -0.00468 1.92896 a12 1.89032 0.00059 0.00055 0.00000 0.00055 1.89087 a13 1.99413 -0.00722 -0.00508 0.00000 -0.00508 1.98904 a14 2.11186 0.00052 -0.00015 0.00000 -0.00015 2.11172 a15 2.05998 0.00013 0.00078 0.00000 0.00078 2.06076 a16 2.12464 -0.00010 -0.00007 0.00000 -0.00007 2.12457 a17 2.03792 0.00001 -0.00005 0.00000 -0.00005 2.03786 a18 2.04853 0.00127 0.00192 0.00000 0.00192 2.05044 a19 1.83426 0.00125 0.00823 0.00000 0.00823 1.84249 a20 1.84781 0.00005 0.00592 0.00000 0.00592 1.85372 a21 2.00530 -0.00070 -0.00271 0.00000 -0.00271 2.00258 a22 1.98020 0.00039 -0.00291 0.00000 -0.00291 1.97729 a23 1.89801 0.00001 0.00331 0.00000 0.00331 1.90131 a24 1.93757 -0.00008 0.00100 0.00000 0.00100 1.93857 a25 2.00490 -0.00040 -0.00484 0.00000 -0.00484 2.00005 a26 1.90149 -0.00004 -0.00071 0.00000 -0.00071 1.90078 a27 1.98038 0.00005 -0.00162 0.00000 -0.00162 1.97876 a28 1.95367 0.00060 0.00341 0.00000 0.00341 1.95708 a29 1.87942 0.00008 0.00336 0.00000 0.00336 1.88278 a30 1.99068 0.00012 0.00019 0.00000 0.00019 1.99087 a31 1.96484 -0.00005 -0.00271 0.00000 -0.00271 1.96212 a32 1.90169 0.00045 0.00313 0.00000 0.00313 1.90482 a33 1.93030 -0.00011 -0.00148 0.00000 -0.00148 1.92881 a34 2.01860 -0.00022 -0.00115 0.00000 -0.00115 2.01745 a35 1.88684 -0.00021 0.00262 0.00000 0.00262 1.88946 a36 2.02825 -0.00246 -0.00478 0.00000 -0.00478 2.02347 a37 1.94129 -0.00055 -0.00206 0.00000 -0.00206 1.93923 a38 1.89866 0.00002 0.00005 0.00000 0.00005 1.89871 a39 1.90350 -0.00001 0.00046 0.00000 0.00046 1.90396 a40 1.90188 0.00008 -0.00010 0.00000 -0.00010 1.90177 d1 -0.00689 0.00835 0.00118 0.00000 0.00118 -0.00571 d2 0.00349 0.00338 -0.00177 0.00000 -0.00177 0.00171 d3 0.01049 0.00900 0.00528 0.00000 0.00528 0.01576 d4 3.15763 0.00451 0.00789 0.00000 0.00789 3.16552 d6 5.78177 0.00350 0.02357 0.00000 0.02357 5.80535 d7 3.75578 -0.00166 0.01450 0.00000 0.01450 3.77028 d8 1.61276 0.00032 0.01790 0.00000 0.01790 1.63066 d10 3.08916 -0.00065 -0.00541 0.00000 -0.00541 3.08375 d11 1.06991 0.00012 -0.00118 0.00000 -0.00118 1.06873 d12 5.20237 0.00809 0.00674 0.00000 0.00674 5.20911 d13 3.12834 -0.00010 -0.00385 0.00000 -0.00385 3.12449 d14 3.12987 -0.00059 -0.00064 0.00000 -0.00064 3.12923 d15 3.14921 0.00004 0.00138 0.00000 0.00138 3.15059 d16 3.14459 0.00013 -0.00079 0.00000 -0.00079 3.14379 d17 3.14686 -0.00117 -0.00200 0.00000 -0.00200 3.14485 d18 5.16230 -0.00127 0.02227 0.00000 0.02227 5.18457 d19 3.15181 -0.00026 -0.03102 0.00000 -0.03102 3.12078 d20 1.10176 -0.00107 -0.03555 0.00000 -0.03555 1.06621 d21 5.17525 0.00082 -0.02763 0.00000 -0.02763 5.14762 d22 3.09584 0.00001 -0.01848 0.00000 -0.01848 3.07736 d23 1.04797 -0.00014 -0.02164 0.00000 -0.02164 1.02633 d24 5.19190 0.00041 -0.01805 0.00000 -0.01805 5.17385 d25 3.31041 -0.00007 0.02393 0.00000 0.02393 3.33433 d26 1.23208 -0.00041 0.02596 0.00000 0.02596 1.25804 d27 5.37818 -0.00053 0.02498 0.00000 0.02498 5.40317 d28 3.23110 0.00011 0.02788 0.00000 0.02788 3.25898 d29 1.16329 -0.00014 0.02526 0.00000 0.02526 1.18855 d30 5.28505 0.00048 0.02865 0.00000 0.02865 5.31370 d31 2.98253 0.00018 0.02011 0.00000 0.02011 3.00264 d32 0.93606 0.00001 0.01879 0.00000 0.01879 0.95485 d33 5.08526 -0.00008 0.02173 0.00000 0.02173 5.10699 d34 2.83911 -0.00047 -0.09567 0.00000 -0.09567 2.74343 d35 0.73659 0.00053 -0.09480 0.00000 -0.09480 0.64179 d36 4.87995 -0.00031 -0.09362 0.00000 -0.09362 4.78633 d37 0.11438 -0.00004 0.01542 0.00000 0.01542 0.12980 d38 4.30703 0.00008 0.01503 0.00000 0.01503 4.32205 d39 2.19835 -0.00007 0.01454 0.00000 0.01454 2.21288 d5 7.10478 0.00338 0.03211 0.00000 0.03211 7.13689 d9 3.14159 0.02243 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.009808 0.002500 NO RMS Force 0.002383 0.001667 NO Maximum Displacement 0.095674 0.010000 NO RMS Displacement 0.018334 0.006667 NO Predicted change in Energy=-3.175020D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.363549( 1) 3 3 N 2 1.343864( 2) 1 121.362( 42) 4 4 C 3 1.342729( 3) 2 119.286( 43) 1 -0.327( 82) 0 5 5 C 4 1.364855( 4) 3 121.590( 44) 2 0.098( 83) 0 6 6 C 1 1.404716( 5) 2 121.394( 45) 3 0.903( 84) 0 7 7 C 6 1.524296( 6) 1 120.988( 46) 2 181.371( 85) 0 8 8 Si 7 1.970981( 7) 6 115.571( 47) 1 408.914( 86) 0 9 9 C 8 1.892768( 8) 7 115.358( 48) 6 332.622( 87) 0 10 10 C 8 1.881739( 9) 7 107.167( 49) 6 216.021( 88) 0 11 11 C 8 1.881756( 10) 7 111.158( 50) 6 93.430( 89) 0 12 12 Si 7 1.946080( 11) 6 116.174( 51) 1 180.000( 90) 0 13 13 C 12 1.881314( 12) 7 110.521( 52) 6 176.686( 91) 0 14 14 C 12 1.892105( 13) 7 108.339( 53) 6 61.234( 92) 0 15 15 C 12 1.889304( 14) 7 113.964( 54) 6 298.460( 93) 0 16 16 C 3 1.495542( 15) 2 120.992( 55) 1 179.020( 94) 0 17 17 H 1 1.064003( 16) 2 118.073( 56) 3 179.292( 95) 0 18 18 H 2 1.068631( 17) 1 121.729( 57) 6 180.516( 96) 0 19 19 H 4 1.069554( 18) 3 116.761( 58) 2 180.126( 97) 0 20 20 H 5 1.063231( 19) 4 117.482( 59) 3 180.187( 98) 0 21 21 H 7 1.096514( 20) 6 105.567( 60) 1 297.054( 99) 0 22 22 H 9 1.089332( 21) 8 106.210( 61) 7 178.808(100) 0 23 23 H 9 1.085097( 22) 8 114.739( 62) 7 61.089(101) 0 24 24 H 9 1.087826( 23) 8 113.290( 63) 7 294.937(102) 0 25 25 H 10 1.088653( 24) 8 108.937( 64) 7 176.320(103) 0 26 26 H 10 1.088849( 25) 8 111.072( 65) 7 58.805(104) 0 27 27 H 10 1.082726( 26) 8 114.595( 66) 7 296.440(105) 0 28 28 H 11 1.088087( 27) 8 108.907( 67) 7 191.043(106) 0 29 29 H 11 1.084878( 28) 8 113.375( 68) 7 72.080(107) 0 30 30 H 11 1.087571( 29) 8 112.133( 69) 7 309.579(108) 0 31 31 H 13 1.089019( 30) 12 107.875( 70) 7 186.726(109) 0 32 32 H 13 1.084742( 31) 12 114.068( 71) 7 68.099(110) 0 33 33 H 13 1.086883( 32) 12 112.421( 72) 7 304.452(111) 0 34 34 H 14 1.088727( 33) 12 109.138( 73) 7 172.039(112) 0 35 35 H 14 1.088621( 34) 12 110.513( 74) 7 54.709(113) 0 36 36 H 14 1.085687( 35) 12 115.591( 75) 7 292.609(114) 0 37 37 H 15 1.089389( 36) 12 108.258( 76) 7 157.187(115) 0 38 38 H 15 1.085370( 37) 12 115.936( 77) 7 36.772(116) 0 39 39 H 15 1.084461( 38) 12 111.110( 78) 7 274.237(117) 0 40 40 H 16 1.077613( 39) 3 108.788( 79) 2 7.437(118) 0 41 41 H 16 1.079451( 40) 3 109.089( 80) 2 247.635(119) 0 42 42 H 16 1.078983( 41) 3 108.964( 81) 2 126.789(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.363549 3 7 0 1.147518 0.000000 2.062956 4 6 0 2.317862 -0.006691 1.404796 5 6 0 2.371138 -0.011514 0.040990 6 6 0 1.198929 -0.018900 -0.731737 7 6 0 1.188838 0.012529 -2.255675 8 14 0 0.053074 1.402120 -3.070440 9 6 0 -1.428864 1.951350 -2.028913 10 6 0 -0.692893 0.664306 -4.632523 11 6 0 1.042153 2.961424 -3.432793 12 14 0 2.928952 -0.018812 -3.126448 13 6 0 2.729784 -0.076895 -4.996289 14 6 0 3.803059 -1.628504 -2.652225 15 6 0 4.025562 1.460308 -2.703222 16 6 0 1.137966 0.021927 3.558308 17 1 0 -0.938749 -0.011605 -0.500717 18 1 0 -0.908900 0.006146 1.925541 19 1 0 3.205736 -0.008525 2.001136 20 1 0 3.332801 -0.019793 -0.412437 21 1 0 0.680110 -0.908052 -2.565628 22 1 0 -1.933553 2.727131 -2.603454 23 1 0 -1.172498 2.388622 -1.069483 24 1 0 -2.162549 1.162982 -1.875460 25 1 0 -1.378569 1.386763 -5.071918 26 1 0 -1.274961 -0.227337 -4.405011 27 1 0 0.028680 0.401206 -5.395679 28 1 0 0.353951 3.762752 -3.693916 29 1 0 1.730137 2.851216 -4.264352 30 1 0 1.612534 3.294852 -2.568906 31 1 0 3.717640 -0.214342 -5.433566 32 1 0 2.317744 0.830034 -5.425670 33 1 0 2.118762 -0.914567 -5.322282 34 1 0 4.713797 -1.726852 -3.240622 35 1 0 3.177315 -2.486876 -2.890424 36 1 0 4.089096 -1.716974 -1.608638 37 1 0 5.062953 1.176948 -2.877274 38 1 0 3.959444 1.823651 -1.682615 39 1 0 3.815628 2.301310 -3.354912 40 1 0 0.123022 -0.096103 3.900666 41 1 0 1.532230 0.966909 3.900037 42 1 0 1.739512 -0.795397 3.924815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363549 0.000000 3 N 2.360633 1.343864 0.000000 4 C 2.710347 2.318238 1.342729 0.000000 5 C 2.371520 2.715067 2.363414 1.364855 0.000000 6 C 1.404716 2.414127 2.795230 2.411832 1.404007 7 C 2.549816 3.809498 4.318847 3.830681 2.583231 8 Si 3.375849 4.650700 5.432817 5.209775 4.129501 9 C 3.156883 4.166319 5.214299 5.446305 4.751563 10 C 4.730927 6.072420 6.975519 6.779683 5.629098 11 C 4.651901 5.732452 6.243748 5.817165 4.761484 12 Si 4.284133 5.360895 5.486692 4.572282 3.216190 13 C 5.693903 6.921356 7.234806 6.414710 5.050453 14 C 4.914222 5.765564 5.651270 4.614706 3.452313 15 C 5.064095 5.905614 5.756048 4.684458 3.526199 16 C 3.735907 2.472329 1.495542 2.455725 3.727379 17 H 1.064003 2.087312 3.305309 3.773131 3.353923 18 H 2.129283 1.068631 2.061014 3.268537 3.782921 19 H 3.779069 3.268537 2.059163 1.069554 2.130430 20 H 3.358282 3.776517 3.302034 2.081493 1.063231 21 H 2.805272 4.089687 4.739918 4.388502 3.233854 22 H 4.237197 5.187772 6.221385 6.450921 5.746618 23 H 2.867762 3.605539 4.571670 4.903284 4.421669 24 H 3.089740 4.064520 5.274485 5.674706 5.060290 25 H 5.435800 6.725979 7.694847 7.586379 6.492866 26 H 4.591441 5.912148 6.910477 6.834539 5.753916 27 H 5.410650 6.771185 7.552748 7.187015 5.934207 28 H 5.284751 6.313599 6.923123 6.637960 5.680110 29 H 5.413641 6.541871 6.964461 6.375916 5.209806 30 H 4.478347 5.377780 5.703196 5.214210 4.280081 31 H 6.587141 7.750327 7.927756 6.983245 5.641363 32 H 5.958086 7.221799 7.624822 6.881525 5.531313 33 H 5.801057 7.072900 7.504764 6.790984 5.444620 34 H 5.975243 6.811776 6.620295 5.502669 4.381713 35 H 4.963309 5.863119 5.902593 5.033775 3.920526 36 H 4.717671 5.338783 5.008142 3.891417 2.929377 37 H 5.941162 6.708449 6.412622 5.222323 4.144222 38 H 4.672696 5.318083 5.026125 3.946778 2.976803 39 H 5.577676 6.489908 6.462826 5.497726 4.355210 40 H 3.903789 2.541915 2.106182 3.324858 4.467469 41 H 4.300340 3.117116 2.111345 2.791297 4.068577 42 H 4.366089 3.196662 2.109415 2.703154 4.012172 6 7 8 9 10 6 C 0.000000 7 C 1.524296 0.000000 8 Si 2.966785 1.970981 0.000000 9 C 3.531267 3.265396 1.892768 0.000000 10 C 4.388837 3.100827 1.881739 2.996151 0.000000 11 C 4.025247 3.178538 1.881756 3.016131 3.118732 12 Si 2.954256 1.946080 3.208249 4.906800 3.981542 13 C 4.531367 3.145389 3.614022 5.496676 3.520856 14 C 3.613945 3.111976 4.839626 6.370000 5.421453 15 C 3.750289 3.216111 3.989849 5.517842 5.159423 16 C 4.290671 5.814213 6.857274 6.444247 8.417505 17 H 2.150137 2.758095 3.096095 2.535505 4.193938 18 H 3.391857 4.677939 5.275790 4.437554 6.594546 19 H 3.390571 4.710495 6.135966 6.446854 7.723823 20 H 2.157629 2.827569 4.454596 5.401098 5.872251 21 H 2.103074 1.096514 2.446406 3.593329 2.937601 22 H 4.566887 4.152028 2.433191 1.089332 3.148271 23 H 3.396160 3.553699 2.545396 1.085097 3.987297 24 H 3.742256 3.563692 2.528665 1.087826 3.163853 25 H 5.239901 4.051089 2.460844 3.095346 1.088653 26 H 4.433568 3.278336 2.489958 3.227415 1.088849 27 H 4.826834 3.369964 2.531632 3.982774 1.082726 28 H 4.877436 4.102407 2.460047 3.038394 3.402533 29 H 4.582480 3.519366 2.517509 3.973190 3.284693 30 H 3.811459 3.324346 2.503176 3.368485 4.061193 31 H 5.337537 4.067592 4.650415 6.539754 4.567985 32 H 4.899536 3.462891 3.317096 5.179998 3.117769 33 H 4.766699 3.335917 3.834697 5.625425 3.297577 34 H 4.643910 4.052271 5.616206 7.261521 6.073493 35 H 3.829471 3.256374 4.991751 6.454218 5.286149 36 H 3.464892 3.438217 5.306136 6.639361 6.138550 37 H 4.578654 4.092802 5.018656 6.592655 6.039327 38 H 3.452479 3.359288 4.166950 5.400934 5.629412 39 H 4.371674 3.653336 3.878953 5.420833 4.963752 40 H 4.756331 6.248864 7.130630 6.462223 8.605768 41 H 4.747234 6.238713 7.138967 6.699973 8.823112 42 H 4.751700 6.257352 7.523746 7.282178 9.015285 11 12 13 14 15 11 C 0.000000 12 Si 3.540574 0.000000 13 C 3.811037 1.881314 0.000000 14 C 5.412886 1.892105 3.008994 0.000000 15 C 3.418531 1.889304 3.049621 3.097236 0.000000 16 C 7.584544 6.920640 8.701998 6.956821 7.043714 17 H 4.621681 4.674787 5.802806 5.452348 5.626894 18 H 6.422773 6.344472 7.820399 6.769829 6.920184 19 H 6.559670 5.135060 7.013926 4.963355 4.996055 20 H 4.822580 2.743894 4.623698 2.797453 2.813950 21 H 3.981946 2.482451 3.286350 3.206145 4.101233 22 H 3.097986 5.608715 5.944320 7.202962 6.093098 23 H 3.289075 5.181577 6.060230 6.587757 5.527269 24 H 3.991214 5.374476 5.933952 6.632062 6.250305 25 H 3.320570 4.931048 4.361947 6.464985 5.900912 26 H 4.059855 4.398988 4.050954 5.551740 5.817197 27 H 3.381533 3.706400 2.772013 5.088438 4.934175 28 H 1.088087 4.610084 4.699324 6.484374 4.445610 29 H 1.084878 3.311955 3.179444 5.192674 3.104952 30 H 1.087571 3.608903 4.302222 5.389321 3.034188 31 H 4.609426 2.446028 1.089019 3.121380 3.217771 32 H 3.184575 2.525972 1.084742 3.992815 3.274998 33 H 4.444385 2.506087 1.086883 3.236629 4.016889 34 H 5.958005 2.473076 3.121062 1.088727 3.304611 35 H 5.876823 2.491733 3.231557 1.088621 4.041637 36 H 5.873569 2.556059 4.001720 1.085687 3.361141 37 H 4.433937 2.458839 3.392053 3.083593 1.089389 38 H 3.587233 2.557584 4.013050 3.589147 1.085370 39 H 2.852013 2.494264 3.086913 3.992163 1.084461 40 H 7.998305 7.567004 9.270997 7.670156 7.827105 41 H 7.615028 7.231457 9.037050 7.404388 7.075533 42 H 8.290622 7.192925 9.004609 6.943324 7.365128 16 17 18 19 20 16 C 0.000000 17 H 4.559556 0.000000 18 H 2.618365 2.426506 0.000000 19 H 2.588703 4.841077 4.115357 0.000000 20 H 4.537164 4.272470 4.843433 2.416942 0.000000 21 H 6.211045 2.772756 4.850908 5.295589 3.530157 22 H 7.397273 3.593301 5.381957 7.422826 6.330927 23 H 5.688228 2.477745 3.836124 5.860371 5.150718 24 H 6.459197 2.183405 4.166234 6.724500 5.808465 25 H 9.092663 4.800495 7.147805 8.543464 6.773933 26 H 8.324590 3.924677 6.345424 7.820693 6.100426 27 H 9.030406 5.006694 7.391575 8.060672 5.993926 28 H 8.197756 5.110123 6.876422 7.401947 5.826603 29 H 8.339637 5.429885 7.305732 7.043568 5.064432 30 H 6.962758 4.660376 6.113368 5.859682 4.312372 31 H 9.357582 6.786462 8.695398 7.455146 5.039612 32 H 9.097075 5.963913 8.070336 7.526564 5.185080 33 H 8.983532 5.780242 7.908564 7.458879 5.136252 34 H 7.878467 6.511561 7.829894 5.718647 3.580478 35 H 7.213818 5.364667 6.790127 5.483647 3.500156 36 H 6.199216 5.423560 6.359208 4.090182 2.209819 37 H 7.626029 6.563620 7.752474 5.352895 3.240531 38 H 6.218860 5.362587 6.326364 4.182698 2.324719 39 H 7.756163 6.008335 7.447961 5.864686 3.778729 40 H 1.077613 4.528429 2.230793 3.622017 5.376929 41 H 1.079451 5.140997 3.283415 2.712548 4.776303 42 H 1.078983 5.231897 3.413746 2.543526 4.685284 21 22 23 24 25 21 H 0.000000 22 H 4.477412 0.000000 23 H 4.066775 1.745525 0.000000 24 H 3.584162 1.740396 1.769743 0.000000 25 H 3.973138 2.863199 4.131062 3.298795 0.000000 26 H 2.769297 3.522533 4.240223 3.019840 1.749520 27 H 3.185546 4.129989 4.910053 4.215890 1.748283 28 H 4.816204 2.737571 3.332556 4.049489 3.247436 29 H 4.256797 4.024501 4.341253 4.869286 3.529992 30 H 4.305093 3.591411 3.290278 4.390557 4.341955 31 H 4.234725 6.971211 7.052240 7.009548 5.354033 32 H 3.725940 5.444025 5.795459 5.726070 3.754706 33 H 3.109486 6.088945 6.311081 5.875918 4.194059 34 H 4.170933 8.026905 7.503295 7.582806 7.082737 35 H 2.972241 7.306791 6.782859 6.547195 6.365538 36 H 3.631993 7.550631 6.695594 6.888280 7.177942 37 H 4.863504 7.171412 6.604326 7.294636 6.808355 38 H 4.358434 6.032547 5.199226 6.160557 6.338188 39 H 4.555705 5.813698 5.487459 6.262840 5.546547 40 H 6.540838 7.382664 5.705665 6.338198 9.217425 41 H 6.785750 7.576636 5.833776 6.859022 9.441663 42 H 6.577300 8.277554 6.600060 7.259788 9.768596 26 27 28 29 30 26 H 0.000000 27 H 1.753844 0.000000 28 H 4.368045 3.781770 0.000000 29 H 4.304404 3.190205 1.746477 0.000000 30 H 4.910675 4.344241 1.751745 1.756468 0.000000 31 H 5.097466 3.740154 5.491635 3.835997 4.995217 32 H 3.881663 2.329078 3.931448 2.403980 3.838457 33 H 3.582042 2.470847 5.257703 3.930823 5.055349 34 H 6.282481 5.578819 7.024918 5.559582 5.940248 35 H 5.217495 4.952900 6.904696 5.698880 5.998358 36 H 6.229914 5.942671 6.951768 5.786697 5.672202 37 H 6.668970 5.682257 5.433966 3.979299 4.060296 38 H 6.246358 5.591162 4.561252 3.562452 2.908252 39 H 5.780213 4.702775 3.772790 2.340673 2.541368 40 H 8.423530 9.310115 8.521840 8.828195 7.454702 41 H 8.847619 9.433504 8.177603 8.381350 6.875535 42 H 8.876697 9.551461 8.985631 8.964393 7.675590 31 32 33 34 35 31 H 0.000000 32 H 1.746565 0.000000 33 H 1.749031 1.758953 0.000000 34 H 2.844121 4.129548 3.424517 0.000000 35 H 3.453105 4.262420 3.083281 1.749586 0.000000 36 H 4.126252 4.918808 4.279862 1.747490 1.751304 37 H 3.206273 3.761761 4.361280 2.947199 4.120608 38 H 4.275689 4.206295 4.912547 3.950000 4.544356 39 H 3.264799 2.948957 4.134218 4.128662 4.852825 40 H 10.003157 9.625751 9.471833 8.644799 7.820703 41 H 9.658546 9.359731 9.430542 8.268478 7.793926 42 H 9.582793 9.508310 9.255638 7.813928 7.167696 36 37 38 39 40 36 H 0.000000 37 H 3.306451 0.000000 38 H 3.543770 1.750191 0.000000 39 H 4.389858 1.745895 1.745112 0.000000 40 H 6.979212 8.483163 7.041066 8.486832 0.000000 41 H 6.639751 7.644741 6.147469 7.721969 1.765180 42 H 6.081855 7.823288 6.575012 8.178892 1.761430 41 42 41 H 0.000000 42 H 1.774627 0.000000 Interatomic angles: C1-C2-N3=121.3621 C2-N3-C4=119.2856 N3-C4-C5=121.5895 C2-C1-C6=121.3936 C1-C6-C7=120.9884 C6-C7-Si8=115.5714 C7-Si8-C9=115.3583 C7-Si8-C10=107.1672 C9-Si8-C10=105.0811 C7-Si8-C11=111.1575 C9-Si8-C11=106.0836 C10-Si8-C11=111.9267 C6-C7-Si12=116.1737 Si8-C7-Si12=109.977 C7-Si12-C13=110.5213 C7-Si12-C14=108.3389 C13-Si12-C14=105.7682 C7-Si12-C15=113.9637 C13-Si12-C15=107.9547 C14-Si12-C15=109.9834 C2-N3-C16=120.9924 C4-N3-C16=119.7188 C2-C1-H17=118.0731 C6-C1-H17=120.5135 C1-C2-H18=121.7288 N3-C2-H18=116.908 N3-C4-H19=116.761 C5-C4-H19=121.6494 C4-C5-H20=117.4818 C6-C7-H21=105.567 Si8-C7-H21=101.988 Si12-C7-H21=105.9528 Si8-C9-H22=106.2105 Si8-C9-H23=114.7395 H22-C9-H23=106.7871 Si8-C9-H24=113.2902 H22-C9-H24=106.1435 H23-C9-H24=109.0665 Si8-C10-H25=108.9373 Si8-C10-H26=111.0721 H25-C10-H26=106.9222 Si8-C10-H27=114.5947 H25-C10-H27=107.249 H26-C10-H27=107.731 Si8-C11-H28=108.9066 Si8-C11-H29=113.3748 H28-C11-H29=106.9755 Si8-C11-H30=112.1326 H28-C11-H30=107.2507 H29-C11-H30=107.9031 Si12-C13-H31=107.8755 Si12-C13-H32=114.0682 H31-C13-H32=106.9265 Si12-C13-H33=112.4214 H31-C13-H33=106.9927 H32-C13-H33=108.1861 Si12-C14-H34=109.1381 Si12-C14-H35=110.5129 H34-C14-H35=106.9389 Si12-C14-H36=115.5915 H34-C14-H36=106.962 H35-C14-H36=107.3081 Si12-C15-H37=108.2581 Si12-C15-H38=115.9362 H37-C15-H38=107.1769 Si12-C15-H39=111.1097 H37-C15-H39=106.8608 H38-C15-H39=107.0781 N3-C16-H40=108.7882 N3-C16-H41=109.0891 H40-C16-H41=109.8349 N3-C16-H42=108.9637 H40-C16-H42=109.5243 H41-C16-H42=110.6078 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.779629 1.047580 -0.731544 2 6 0 -3.126979 1.012970 -0.524864 3 7 0 -3.723133 -0.059346 0.023504 4 6 0 -2.976825 -1.120813 0.368808 5 6 0 -1.625437 -1.137056 0.178238 6 6 0 -0.959835 -0.043094 -0.397485 7 6 0 0.549235 0.017226 -0.603759 8 14 0 1.440316 1.628403 0.099693 9 6 0 0.359681 3.179956 0.186188 10 6 0 2.826565 2.063298 -1.096183 11 6 0 2.082148 1.342151 1.845292 12 14 0 1.549580 -1.572160 -0.093477 13 6 0 3.373204 -1.364519 -0.506540 14 6 0 0.944838 -3.020832 -1.149744 15 6 0 1.413677 -2.008721 1.739666 16 6 0 -5.198669 -0.079895 0.266436 17 1 0 -1.364035 1.918429 -1.179879 18 1 0 -3.756700 1.836399 -0.784458 19 1 0 -3.492855 -1.952623 0.799794 20 1 0 -1.098902 -2.012568 0.472684 21 1 0 0.694187 0.130409 -1.684741 22 1 0 0.986111 3.963577 0.610649 23 1 0 -0.510508 3.092050 0.828435 24 1 0 0.045243 3.540130 -0.790934 25 1 0 3.297575 2.988835 -0.769540 26 1 0 2.438118 2.241624 -2.097632 27 1 0 3.606282 1.316029 -1.173167 28 1 0 2.387010 2.296515 2.269769 29 1 0 2.946479 0.687641 1.884152 30 1 0 1.318900 0.927233 2.499591 31 1 0 3.869221 -2.315333 -0.317114 32 1 0 3.880851 -0.618126 0.095006 33 1 0 3.536281 -1.124300 -1.553925 34 1 0 1.588862 -3.881556 -0.977364 35 1 0 1.017264 -2.777457 -2.208337 36 1 0 -0.074142 -3.344995 -0.961822 37 1 0 1.634796 -3.069150 1.855280 38 1 0 0.446782 -1.830907 2.199583 39 1 0 2.149175 -1.468359 2.325420 40 1 0 -5.636222 0.797705 -0.180348 41 1 0 -5.381331 -0.079091 1.330319 42 1 0 -5.616905 -0.963592 -0.190031 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5667729 0.3006449 0.2292847 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1420.8281180764 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.66054465 A.U. after 12 cycles Convg = 0.6587D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000239929 -0.009456813 -0.000378116 2 6 0.000028494 0.000335382 -0.000128517 3 7 -0.000311126 0.000174255 0.000063735 4 6 0.000203463 0.000022576 -0.000309249 5 6 0.000058526 0.000126186 -0.000060382 6 6 0.000147131 0.012443034 -0.001110186 7 6 -0.000166422 0.004743272 0.000741746 8 14 -0.001513599 -0.000002326 0.001220501 9 6 0.000342363 -0.000738608 -0.000278369 10 6 0.000046849 0.000116418 0.000031694 11 6 0.000145024 0.000092309 -0.000097698 12 14 -0.000099827 -0.007539473 -0.000061014 13 6 -0.000140593 0.000380431 -0.000088055 14 6 -0.000013687 0.000007939 -0.000423816 15 6 0.000660769 -0.000745257 0.000614900 16 6 0.000124771 -0.000142306 -0.000031918 17 1 -0.000548017 -0.000019390 -0.000562688 18 1 0.000007923 -0.000143332 -0.000055159 19 1 0.000005652 0.000061784 0.000025513 20 1 0.000614827 0.000380002 -0.000663566 21 1 0.000831885 0.000164070 -0.000599517 22 1 0.000099584 0.000126071 0.000016245 23 1 0.000412047 -0.000226889 0.000563104 24 1 0.000333454 0.000217126 0.000501005 25 1 0.000047263 0.000056400 -0.000059973 26 1 0.000009198 -0.000009403 0.000055220 27 1 0.000229270 -0.000162640 -0.000053223 28 1 -0.000114036 -0.000105995 -0.000104016 29 1 0.000010838 0.000171332 0.000235800 30 1 -0.000584085 0.000295520 -0.000267840 31 1 -0.000013104 -0.000046394 0.000040235 32 1 -0.000014837 -0.000243586 -0.000118139 33 1 -0.000130782 -0.000051895 0.000038031 34 1 0.000055712 -0.000077155 0.000075869 35 1 -0.000008483 0.000007069 -0.000020714 36 1 -0.000001302 0.000110791 0.000149256 37 1 -0.000094727 0.000007135 0.000164087 38 1 -0.000678852 -0.000244602 0.000913129 39 1 0.000255649 -0.000069144 0.000013362 40 1 -0.000005986 0.000026937 0.000001122 41 1 -0.000020082 -0.000023815 -0.000058106 42 1 0.000028783 -0.000017015 0.000065709 ------------------------------------------------------------------- Cartesian Forces: Max 0.012443034 RMS 0.001638817 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.001151( 1) 3 N 2 0.000093( 2) 1 -0.003466( 42) 4 C 3 0.001260( 3) 2 -0.000107( 43) 1 0.003119( 82) 0 5 C 4 0.000748( 4) 3 0.000980( 44) 2 0.001069( 83) 0 6 C 1 -0.001161( 5) 2 -0.004791( 45) 3 0.003508( 84) 0 7 C 6 -0.003278( 6) 1 0.000793( 46) 2 0.002150( 85) 0 8 Si 7 -0.000540( 7) 6 -0.009744( 47) 1 -0.005526( 86) 0 9 C 8 -0.000669( 8) 7 -0.005361( 48) 6 0.002746( 87) 0 10 C 8 -0.000110( 9) 7 -0.000795( 49) 6 -0.000869( 88) 0 11 C 8 0.000136( 10) 7 0.003469( 50) 6 -0.001111( 89) 0 12 Si 7 -0.000644( 11) 6 -0.008859( 51) 1 0.030329( 90) 0 13 C 12 0.000158( 12) 7 -0.000991( 52) 6 -0.000334( 91) 0 14 C 12 -0.000081( 13) 7 0.000246( 53) 6 0.000240( 92) 0 15 C 12 -0.000359( 14) 7 -0.003174( 54) 6 0.007065( 93) 0 16 C 3 -0.000026( 15) 2 0.000336( 55) 1 0.000203( 94) 0 17 H 1 0.000749( 16) 2 0.000480( 56) 3 -0.000022( 95) 0 18 H 2 -0.000037( 17) 1 -0.000085( 57) 6 0.000246( 96) 0 19 H 4 0.000019( 18) 3 -0.000037( 58) 2 -0.000111( 97) 0 20 H 5 0.000836( 19) 4 0.000679( 59) 3 -0.000689( 98) 0 21 H 7 -0.000354( 20) 6 0.001489( 60) 1 -0.001319( 99) 0 22 H 9 0.000035( 21) 8 -0.000091( 61) 7 -0.000299( 100) 0 23 H 9 0.000504( 22) 8 -0.000653( 62) 7 -0.000797( 101) 0 24 H 9 -0.000312( 23) 8 0.000449( 63) 7 0.000971( 102) 0 25 H 10 0.000032( 24) 8 -0.000003( 64) 7 0.000174( 103) 0 26 H 10 0.000014( 25) 8 -0.000112( 65) 7 -0.000012( 104) 0 27 H 10 0.000230( 26) 8 -0.000177( 66) 7 0.000273( 105) 0 28 H 11 0.000019( 27) 8 -0.000291( 67) 7 -0.000236( 106) 0 29 H 11 -0.000191( 28) 8 0.000398( 68) 7 -0.000196( 107) 0 30 H 11 -0.000428( 29) 8 0.000335( 69) 7 -0.001025( 108) 0 31 H 13 -0.000022( 30) 12 -0.000066( 70) 7 0.000097( 109) 0 32 H 13 -0.000151( 31) 12 0.000423( 71) 7 -0.000169( 110) 0 33 H 13 0.000102( 32) 12 -0.000136( 72) 7 0.000152( 111) 0 34 H 14 0.000013( 33) 12 0.000231( 73) 7 0.000087( 112) 0 35 H 14 0.000004( 34) 12 -0.000036( 74) 7 0.000029( 113) 0 36 H 14 0.000134( 35) 12 -0.000262( 75) 7 -0.000027( 114) 0 37 H 15 -0.000118( 36) 12 0.000053( 76) 7 -0.000285( 115) 0 38 H 15 0.000818( 37) 12 -0.001685( 77) 7 -0.000187( 116) 0 39 H 15 -0.000111( 38) 12 0.000302( 78) 7 -0.000364( 117) 0 40 H 16 0.000003( 39) 3 0.000001( 79) 2 -0.000053( 118) 0 41 H 16 -0.000047( 40) 3 -0.000093( 80) 2 0.000019( 119) 0 42 H 16 0.000051( 41) 3 0.000105( 81) 2 0.000025( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.030329151 RMS 0.003332819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 12 out of a maximum of 130 on scan point 8 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 8 9 11 12 Eigenvalues --- -0.00121 0.00021 0.00162 0.00280 0.00603 Eigenvalues --- 0.00725 0.00986 0.02309 0.03588 0.04065 Eigenvalues --- 0.04666 0.06780 0.07557 0.07680 0.07774 Eigenvalues --- 0.07886 0.07998 0.08082 0.08179 0.08278 Eigenvalues --- 0.08448 0.08662 0.09013 0.09330 0.09581 Eigenvalues --- 0.09763 0.10589 0.13101 0.13243 0.15836 Eigenvalues --- 0.16756 0.17678 0.17827 0.18320 0.18597 Eigenvalues --- 0.18707 0.19313 0.19606 0.19884 0.20068 Eigenvalues --- 0.20519 0.20808 0.21251 0.21777 0.22272 Eigenvalues --- 0.23060 0.24295 0.26098 0.27311 0.28275 Eigenvalues --- 0.29933 0.30116 0.30222 0.30631 0.31086 Eigenvalues --- 0.31445 0.31507 0.31732 0.32304 0.32457 Eigenvalues --- 0.32604 0.32904 0.33145 0.33585 0.33741 Eigenvalues --- 0.33821 0.34113 0.34245 0.34517 0.35098 Eigenvalues --- 0.35136 0.35688 0.36234 0.36404 0.37622 Eigenvalues --- 0.37755 0.38329 0.38343 0.38363 0.38405 Eigenvalues --- 0.38439 0.38499 0.38521 0.38545 0.38587 Eigenvalues --- 0.38618 0.38758 0.38983 0.39180 0.39289 Eigenvalues --- 0.39452 0.39515 0.39878 0.40026 0.40548 Eigenvalues --- 0.40741 0.41135 0.41239 0.41281 0.41321 Eigenvalues --- 0.41617 0.43909 0.44691 0.46440 0.47271 Eigenvalues --- 0.48847 0.49474 0.50118 0.51850 0.56235 Eigenvalues --- 0.58082 0.60253 0.61846 0.76021 0.84113 Eigenvalues --- 0.96065 2.12186 3.47137 24.160141000.00000 RFO step: Lambda=-2.21638449D-03. Quartic linear search produced a step of 0.17377. Maximum step size ( 0.200) exceeded in Quadratic search. -- Step size scaled by 0.166 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57673 -0.00115 -0.00006 0.00007 0.00001 2.57674 r2 2.53953 0.00009 0.00009 -0.00016 -0.00006 2.53947 r3 2.53739 0.00126 0.00011 0.00024 0.00035 2.53774 r4 2.57920 0.00075 -0.00012 -0.00016 -0.00028 2.57892 r5 2.65453 -0.00116 0.00001 -0.00029 -0.00028 2.65425 r6 2.88050 -0.00328 -0.00134 -0.00169 -0.00303 2.87747 r7 3.72461 -0.00054 0.00043 -0.00008 0.00035 3.72496 r8 3.57681 -0.00067 -0.00013 -0.00104 -0.00117 3.57564 r9 3.55597 -0.00011 -0.00018 -0.00012 -0.00030 3.55567 r10 3.55600 0.00014 0.00033 -0.00003 0.00031 3.55631 r11 3.67756 -0.00064 -0.00053 -0.00112 -0.00165 3.67591 r12 3.55517 0.00016 -0.00011 -0.00011 -0.00021 3.55495 r13 3.57556 -0.00008 0.00001 -0.00049 -0.00048 3.57508 r14 3.57027 -0.00036 -0.00024 0.00171 0.00147 3.57173 r15 2.82617 -0.00003 -0.00002 -0.00007 -0.00009 2.82608 r16 2.01067 0.00075 0.00012 0.00019 0.00031 2.01098 r17 2.01942 -0.00004 -0.00001 0.00001 0.00000 2.01942 r18 2.02116 0.00002 0.00000 0.00000 0.00000 2.02116 r19 2.00922 0.00084 0.00030 0.00024 0.00054 2.00975 r20 2.07211 -0.00035 -0.00038 -0.00015 -0.00053 2.07158 r21 2.05854 0.00004 -0.00007 0.00007 0.00001 2.05855 r22 2.05054 0.00050 0.00006 0.00023 0.00029 2.05083 r23 2.05569 -0.00031 -0.00003 -0.00028 -0.00032 2.05538 r24 2.05726 0.00003 -0.00002 -0.00011 -0.00013 2.05712 r25 2.05763 0.00001 0.00001 -0.00013 -0.00012 2.05751 r26 2.04606 0.00023 0.00019 0.00054 0.00073 2.04679 r27 2.05619 0.00002 -0.00003 0.00015 0.00012 2.05631 r28 2.05012 -0.00019 0.00008 0.00011 0.00019 2.05031 r29 2.05521 -0.00043 -0.00010 -0.00049 -0.00060 2.05461 r30 2.05795 -0.00002 -0.00001 -0.00002 -0.00004 2.05791 r31 2.04987 -0.00015 0.00004 0.00030 0.00034 2.05020 r32 2.05391 0.00010 0.00007 -0.00006 0.00000 2.05391 r33 2.05740 0.00001 0.00002 0.00001 0.00003 2.05742 r34 2.05720 0.00000 0.00000 0.00000 -0.00001 2.05719 r35 2.05165 0.00013 0.00001 0.00025 0.00026 2.05191 r36 2.05865 -0.00012 -0.00002 -0.00026 -0.00029 2.05836 r37 2.05105 0.00082 0.00025 -0.00007 0.00018 2.05124 r38 2.04933 -0.00011 -0.00003 0.00058 0.00055 2.04988 r39 2.03639 0.00000 0.00000 0.00002 0.00002 2.03642 r40 2.03987 -0.00005 0.00001 -0.00001 0.00001 2.03987 r41 2.03898 0.00005 -0.00001 0.00001 0.00000 2.03898 a1 2.11817 -0.00347 0.00007 -0.00001 0.00006 2.11823 a2 2.08193 -0.00011 0.00011 -0.00001 0.00010 2.08203 a3 2.12214 0.00098 -0.00008 -0.00004 -0.00013 2.12201 a4 2.11872 -0.00479 -0.00021 0.00004 -0.00018 2.11854 a5 2.11165 0.00079 0.00103 0.00003 0.00106 2.11270 a6 2.01710 -0.00974 -0.00060 -0.00487 -0.00547 2.01163 a7 2.01338 -0.00536 -0.00101 -0.00237 -0.00338 2.01000 a8 1.87042 -0.00080 -0.00043 -0.00113 -0.00156 1.86886 a9 1.94006 0.00347 -0.00041 0.00189 0.00148 1.94155 a10 2.02761 -0.00886 0.00051 -0.00174 -0.00123 2.02638 a11 1.92896 -0.00099 -0.00081 0.00029 -0.00053 1.92843 a12 1.89087 0.00025 0.00009 -0.00380 -0.00371 1.88716 a13 1.98904 -0.00317 -0.00088 -0.00101 -0.00189 1.98715 a14 2.11172 0.00034 -0.00003 0.00002 0.00000 2.11171 a15 2.06076 0.00048 0.00014 0.00017 0.00030 2.06107 a16 2.12457 -0.00009 -0.00001 -0.00010 -0.00011 2.12446 a17 2.03786 -0.00004 -0.00001 -0.00010 -0.00010 2.03776 a18 2.05044 0.00068 0.00033 -0.00008 0.00026 2.05070 a19 1.84249 0.00149 0.00143 0.00243 0.00386 1.84636 a20 1.85372 -0.00009 0.00103 0.00006 0.00109 1.85481 a21 2.00258 -0.00065 -0.00047 -0.00109 -0.00156 2.00102 a22 1.97729 0.00045 -0.00051 0.00155 0.00105 1.97833 a23 1.90131 0.00000 0.00057 0.00177 0.00235 1.90366 a24 1.93857 -0.00011 0.00017 0.00121 0.00138 1.93996 a25 2.00005 -0.00018 -0.00084 -0.00328 -0.00413 1.99593 a26 1.90078 -0.00029 -0.00012 -0.00126 -0.00138 1.89939 a27 1.97876 0.00040 -0.00028 0.00102 0.00074 1.97951 a28 1.95708 0.00033 0.00059 0.00043 0.00102 1.95810 a29 1.88278 -0.00007 0.00058 0.00145 0.00203 1.88481 a30 1.99087 0.00042 0.00003 -0.00071 -0.00068 1.99019 a31 1.96212 -0.00014 -0.00047 -0.00073 -0.00120 1.96092 a32 1.90482 0.00023 0.00054 0.00154 0.00209 1.90690 a33 1.92881 -0.00004 -0.00026 -0.00122 -0.00148 1.92733 a34 2.01745 -0.00026 -0.00020 -0.00056 -0.00076 2.01670 a35 1.88946 0.00005 0.00045 0.00421 0.00466 1.89412 a36 2.02347 -0.00169 -0.00083 -0.00019 -0.00102 2.02245 a37 1.93923 0.00030 -0.00036 -0.00441 -0.00476 1.93447 a38 1.89871 0.00000 0.00001 0.00000 0.00001 1.89872 a39 1.90396 -0.00009 0.00008 -0.00021 -0.00013 1.90383 a40 1.90177 0.00010 -0.00002 0.00020 0.00018 1.90195 d1 -0.00571 0.00312 0.00020 -0.00023 -0.00003 -0.00574 d2 0.00171 0.00107 -0.00031 0.00025 -0.00005 0.00166 d3 0.01576 0.00351 0.00092 -0.00077 0.00014 0.01591 d4 3.16552 0.00215 0.00137 0.00199 0.00336 3.16888 d6 5.80535 0.00275 0.00410 -0.00216 0.00193 5.80728 d7 3.77028 -0.00087 0.00252 -0.00516 -0.00264 3.76765 d8 1.63066 -0.00111 0.00311 -0.00410 -0.00099 1.62968 d10 3.08375 -0.00033 -0.00094 0.01006 0.00912 3.09287 d11 1.06873 0.00024 -0.00021 0.00972 0.00952 1.07824 d12 5.20911 0.00707 0.00117 0.01248 0.01366 5.22276 d13 3.12449 0.00020 -0.00067 -0.00011 -0.00078 3.12371 d14 3.12923 -0.00002 -0.00011 -0.00038 -0.00049 3.12874 d15 3.15059 0.00025 0.00024 0.00073 0.00098 3.15157 d16 3.14379 -0.00011 -0.00014 -0.00007 -0.00021 3.14359 d17 3.14485 -0.00069 -0.00035 -0.00035 -0.00070 3.14415 d18 5.18457 -0.00132 0.00387 -0.00091 0.00296 5.18753 d19 3.12078 -0.00030 -0.00539 -0.01024 -0.01563 3.10516 d20 1.06621 -0.00080 -0.00618 -0.00897 -0.01515 1.05105 d21 5.14762 0.00097 -0.00480 -0.00787 -0.01267 5.13495 d22 3.07736 0.00017 -0.00321 -0.00393 -0.00714 3.07021 d23 1.02633 -0.00001 -0.00376 -0.00635 -0.01011 1.01622 d24 5.17385 0.00027 -0.00314 -0.00458 -0.00772 5.16613 d25 3.33433 -0.00024 0.00416 -0.02320 -0.01905 3.31529 d26 1.25804 -0.00020 0.00451 -0.02304 -0.01853 1.23951 d27 5.40317 -0.00103 0.00434 -0.02470 -0.02036 5.38281 d28 3.25898 0.00010 0.00484 0.00811 0.01295 3.27192 d29 1.18855 -0.00017 0.00439 0.00699 0.01138 1.19994 d30 5.31370 0.00015 0.00498 0.00851 0.01349 5.32719 d31 3.00264 0.00009 0.00349 0.02268 0.02618 3.02882 d32 0.95485 0.00003 0.00327 0.02221 0.02547 0.98032 d33 5.10699 -0.00003 0.00378 0.02464 0.02842 5.13541 d34 2.74343 -0.00029 -0.01663 -0.10617 -0.12279 2.62064 d35 0.64179 -0.00019 -0.01647 -0.11200 -0.12847 0.51332 d36 4.78633 -0.00036 -0.01627 -0.10656 -0.12283 4.66350 d37 0.12980 -0.00005 0.00268 0.01634 0.01902 0.14882 d38 4.32205 0.00002 0.00261 0.01616 0.01878 4.34083 d39 2.21288 0.00002 0.00253 0.01632 0.01885 2.23173 d5 7.13689 -0.00553 0.00558 -0.00496 0.00062 7.13751 d9 3.14159 0.03033 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.009744 0.002500 NO RMS Force 0.001863 0.001667 NO Maximum Displacement 0.128469 0.010000 NO RMS Displacement 0.020999 0.006667 NO Predicted change in Energy=-3.816840D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.363554( 1) 3 3 N 2 1.343829( 2) 1 121.365( 42) 4 4 C 3 1.342915( 3) 2 119.291( 43) 1 -0.329( 82) 0 5 5 C 4 1.364708( 4) 3 121.582( 44) 2 0.095( 83) 0 6 6 C 1 1.404567( 5) 2 121.383( 45) 3 0.911( 84) 0 7 7 C 6 1.522692( 6) 1 121.049( 46) 2 181.564( 85) 0 8 8 Si 7 1.971166( 7) 6 115.258( 47) 1 408.949( 86) 0 9 9 C 8 1.892149( 8) 7 115.165( 48) 6 332.733( 87) 0 10 10 C 8 1.881580( 9) 7 107.078( 49) 6 215.870( 88) 0 11 11 C 8 1.881918( 10) 7 111.242( 50) 6 93.374( 89) 0 12 12 Si 7 1.945206( 11) 6 116.103( 51) 1 180.000( 90) 0 13 13 C 12 1.881201( 12) 7 110.491( 52) 6 177.208( 91) 0 14 14 C 12 1.891850( 13) 7 108.126( 53) 6 61.779( 92) 0 15 15 C 12 1.890081( 14) 7 113.855( 54) 6 299.242( 93) 0 16 16 C 3 1.495496( 15) 2 120.992( 55) 1 178.976( 94) 0 17 17 H 1 1.064166( 16) 2 118.090( 56) 3 179.264( 95) 0 18 18 H 2 1.068631( 17) 1 121.722( 57) 6 180.572( 96) 0 19 19 H 4 1.069554( 18) 3 116.755( 58) 2 180.114( 97) 0 20 20 H 5 1.063516( 19) 4 117.497( 59) 3 180.147( 98) 0 21 21 H 7 1.096234( 20) 6 105.788( 60) 1 297.224( 99) 0 22 22 H 9 1.089336( 21) 8 106.273( 61) 7 177.912(100) 0 23 23 H 9 1.085251( 22) 8 114.650( 62) 7 60.221(101) 0 24 24 H 9 1.087658( 23) 8 113.350( 63) 7 294.211(102) 0 25 25 H 10 1.088582( 24) 8 109.072( 64) 7 175.910(103) 0 26 26 H 10 1.088787( 25) 8 111.151( 65) 7 58.225(104) 0 27 27 H 10 1.083114( 26) 8 114.358( 66) 7 295.998(105) 0 28 28 H 11 1.088152( 27) 8 108.827( 67) 7 189.952(106) 0 29 29 H 11 1.084977( 28) 8 113.417( 68) 7 71.019(107) 0 30 30 H 11 1.087255( 29) 8 112.191( 69) 7 308.412(108) 0 31 31 H 13 1.089000( 30) 12 107.992( 70) 7 187.467(109) 0 32 32 H 13 1.084921( 31) 12 114.029( 71) 7 68.751(110) 0 33 33 H 13 1.086885( 32) 12 112.353( 72) 7 305.226(111) 0 34 34 H 14 1.088742( 33) 12 109.258( 73) 7 173.538(112) 0 35 35 H 14 1.088617( 34) 12 110.428( 74) 7 56.168(113) 0 36 36 H 14 1.085827( 35) 12 115.548( 75) 7 294.237(114) 0 37 37 H 15 1.089237( 36) 12 108.525( 76) 7 150.151(115) 0 38 38 H 15 1.085467( 37) 12 115.878( 77) 7 29.411(116) 0 39 39 H 15 1.084751( 38) 12 110.837( 78) 7 267.199(117) 0 40 40 H 16 1.077624( 39) 3 108.789( 79) 2 8.527(118) 0 41 41 H 16 1.079454( 40) 3 109.082( 80) 2 248.711(119) 0 42 42 H 16 1.078984( 41) 3 108.974( 81) 2 127.869(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.363554 3 7 0 1.147449 0.000000 2.063011 4 6 0 2.318058 -0.006722 1.404946 5 6 0 2.371369 -0.011636 0.041289 6 6 0 1.198929 -0.019074 -0.731445 7 6 0 1.190861 0.016654 -2.253696 8 14 0 0.056670 1.414901 -3.056200 9 6 0 -1.417535 1.958434 -2.001914 10 6 0 -0.689386 0.689090 -4.623663 11 6 0 1.046247 2.976228 -3.409203 12 14 0 2.932310 -0.015627 -3.119802 13 6 0 2.736856 -0.052022 -4.990467 14 6 0 3.789498 -1.637610 -2.657745 15 6 0 4.037442 1.449985 -2.669167 16 6 0 1.137815 0.022921 3.558300 17 1 0 -0.938736 -0.012066 -0.501078 18 1 0 -0.908967 0.005391 1.925446 19 1 0 3.205776 -0.008353 2.001519 20 1 0 3.333191 -0.019274 -0.412481 21 1 0 0.678696 -0.899228 -2.570834 22 1 0 -1.915631 2.750936 -2.559135 23 1 0 -1.153603 2.373911 -1.034707 24 1 0 -2.158355 1.174803 -1.860112 25 1 0 -1.380537 1.410615 -5.055777 26 1 0 -1.263908 -0.209709 -4.405622 27 1 0 0.035086 0.439508 -5.389160 28 1 0 0.358205 3.773947 -3.681813 29 1 0 1.745870 2.866688 -4.231215 30 1 0 1.602923 3.315134 -2.538929 31 1 0 3.722142 -0.203875 -5.428727 32 1 0 2.341572 0.866508 -5.411309 33 1 0 2.110347 -0.874889 -5.324676 34 1 0 4.715819 -1.727830 -3.222679 35 1 0 3.166868 -2.487717 -2.931127 36 1 0 4.045109 -1.749798 -1.608414 37 1 0 5.076876 1.128632 -2.721581 38 1 0 3.880607 1.876051 -1.683211 39 1 0 3.920853 2.255864 -3.385862 40 1 0 0.125311 -0.113710 3.900997 41 1 0 1.514748 0.975298 3.899066 42 1 0 1.754374 -0.782830 3.925489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363554 0.000000 3 N 2.360646 1.343829 0.000000 4 C 2.710592 2.318437 1.342915 0.000000 5 C 2.371757 2.715126 2.363361 1.364708 0.000000 6 C 1.404567 2.413880 2.794995 2.411798 1.404203 7 C 2.549034 3.808271 4.316957 3.828418 2.580961 8 Si 3.368310 4.641054 5.421998 5.199684 4.121562 9 C 3.138874 4.143820 5.190204 5.424314 4.734094 10 C 4.725289 6.066042 6.968530 6.772961 5.623256 11 C 4.644914 5.721169 6.230032 5.804440 4.752807 12 Si 4.281571 5.357161 5.481562 4.566260 3.210478 13 C 5.691911 6.918575 7.230524 6.409271 5.045174 14 C 4.909752 5.763064 5.652232 4.618484 3.455382 15 C 5.052509 5.887804 5.731320 4.655822 3.501244 16 C 3.735860 2.472258 1.495496 2.455766 3.727226 17 H 1.064166 2.087636 3.305580 3.773547 3.354244 18 H 2.129224 1.068631 2.061019 3.268754 3.782980 19 H 3.779305 3.268650 2.059263 1.069554 2.130434 20 H 3.358671 3.776881 3.302408 2.081752 1.063516 21 H 2.806854 4.092511 4.743507 4.392141 3.236688 22 H 4.217400 5.159921 6.189858 6.422051 5.724716 23 H 2.834938 3.566218 4.530579 4.865362 4.390219 24 H 3.081993 4.053478 5.263022 5.665235 5.053847 25 H 5.427393 6.715916 7.684900 7.578218 6.486885 26 H 4.588131 5.909724 6.906651 6.828938 5.747129 27 H 5.407166 6.767093 7.547540 7.181292 5.928872 28 H 5.284575 6.310841 6.918713 6.633973 5.678465 29 H 5.400846 6.524370 6.942138 6.352180 5.189440 30 H 4.472766 5.365524 5.689940 5.205794 4.279653 31 H 6.585361 7.747967 7.924440 6.979213 5.637608 32 H 5.959535 7.220288 7.618545 6.872002 5.522939 33 H 5.794064 7.067632 7.501368 6.788569 5.441224 34 H 5.967411 6.801314 6.607357 5.488750 4.369811 35 H 4.980893 5.887451 5.933650 5.067282 3.949564 36 H 4.691662 5.315759 4.993755 3.886047 2.923035 37 H 5.869879 6.613381 6.293372 5.091987 4.031555 38 H 4.627297 5.278395 5.002389 3.939937 2.969017 39 H 5.650316 6.558885 6.516971 5.535349 4.391791 40 H 3.904665 2.543079 2.106155 3.324132 4.466827 41 H 4.295158 3.110384 2.111212 2.798268 4.073117 42 H 4.370368 3.202212 2.109504 2.696891 4.007797 6 7 8 9 10 6 C 0.000000 7 C 1.522692 0.000000 8 Si 2.960663 1.971166 0.000000 9 C 3.517174 3.261538 1.892149 0.000000 10 C 4.383673 3.099071 1.881580 3.002500 0.000000 11 C 4.020638 3.180438 1.881918 3.014396 3.117424 12 Si 2.951079 1.945206 3.212439 4.905889 3.984333 13 C 4.528308 3.143999 3.616165 5.498395 3.524617 14 C 3.611279 3.106889 4.838450 6.361984 5.416527 15 C 3.737654 3.214044 3.999697 5.519105 5.171259 16 C 4.290386 5.812242 6.845298 6.418100 8.409933 17 H 2.150054 2.758202 3.091232 2.522822 4.189213 18 H 3.391592 4.677033 5.266495 4.415561 6.588360 19 H 3.390670 4.708224 6.125606 6.424230 7.716978 20 H 2.157964 2.825056 4.447662 5.385816 5.866597 21 H 2.104440 1.096234 2.444932 3.589441 2.934026 22 H 4.551252 4.149684 2.433523 1.089336 3.164990 23 H 3.369384 3.541060 2.543795 1.085251 3.991832 24 H 3.737726 3.565595 2.528756 1.087658 3.167175 25 H 5.234263 4.050540 2.462497 3.102830 1.088582 26 H 4.427357 3.272295 2.490828 3.240719 1.088787 27 H 4.822773 3.368346 2.528746 3.986311 1.083114 28 H 4.878370 4.104885 2.459149 3.044897 3.391293 29 H 4.568933 3.513020 2.518282 3.975152 3.290353 30 H 3.814073 3.336334 2.503868 3.354428 4.061639 31 H 5.335280 4.066551 4.656716 6.544838 4.572427 32 H 4.898062 3.466541 3.326868 5.191066 3.136649 33 H 4.760344 3.327345 3.821873 5.613771 3.282675 34 H 4.636227 4.050615 5.622467 7.259258 6.084447 35 H 3.847802 3.261195 4.991933 6.453561 5.275175 36 H 3.444593 3.418110 5.293302 6.614099 6.120077 37 H 4.507365 4.068971 5.039483 6.586642 6.087765 38 H 3.418881 3.319268 4.089040 5.308358 5.562371 39 H 4.430592 3.707927 3.968351 5.522876 5.024066 40 H 4.756168 6.247611 7.123479 6.443486 8.601049 41 H 4.746594 6.235414 7.120040 6.662313 8.807783 42 H 4.751724 6.256122 7.513735 7.260141 9.012575 11 12 13 14 15 11 C 0.000000 12 Si 3.548546 0.000000 13 C 3.811673 1.881201 0.000000 14 C 5.420112 1.891850 3.010605 0.000000 15 C 3.438651 1.890081 3.055484 3.097555 0.000000 16 C 7.568124 6.915110 8.697355 6.959023 7.016103 17 H 4.618143 4.673620 5.802257 5.445163 5.621437 18 H 6.411490 6.341166 7.818259 6.766141 6.903933 19 H 6.545778 5.128622 7.007829 4.970307 4.963238 20 H 4.814923 2.736842 4.616779 2.805074 2.783402 21 H 3.982099 2.482115 3.287614 3.198413 4.099957 22 H 3.089675 5.609880 5.950931 7.198441 6.094560 23 H 3.292469 5.172253 6.055481 6.569688 5.520149 24 H 3.989271 5.377622 5.938629 6.627431 6.254454 25 H 3.324399 4.937897 4.369954 6.463087 5.920469 26 H 4.059540 4.393092 4.046359 5.534518 5.820153 27 H 3.373073 3.708240 2.774909 5.086320 4.943509 28 H 1.088152 4.615490 4.691331 6.489024 4.468002 29 H 1.084977 3.309172 3.174489 5.190464 3.114216 30 H 1.087255 3.632995 4.316663 5.415247 3.069630 31 H 4.620816 2.447531 1.089000 3.120653 3.232621 32 H 3.183899 2.525498 1.084921 3.993646 3.276547 33 H 4.430851 2.505080 1.086885 3.242501 4.021251 34 H 5.968978 2.474495 3.138424 1.088742 3.296221 35 H 5.880500 2.490350 3.218447 1.088617 4.041289 36 H 5.879739 2.555379 4.004030 1.085827 3.371033 37 H 4.486914 2.463142 3.466624 3.051805 1.089237 38 H 3.496146 2.557636 3.995444 3.647441 1.085467 39 H 2.963584 2.491521 3.050073 3.963149 1.084751 40 H 7.989672 7.561778 9.267260 7.665875 7.804933 41 H 7.591707 7.228826 9.031763 7.415763 7.052021 42 H 8.272223 7.184168 8.999646 6.943440 7.327166 16 17 18 19 20 16 C 0.000000 17 H 4.559807 0.000000 18 H 2.618365 2.426769 0.000000 19 H 2.588630 4.841486 4.115469 0.000000 20 H 4.537461 4.272851 4.843801 2.417385 0.000000 21 H 6.215098 2.772550 4.853406 5.299642 3.532584 22 H 7.361292 3.581076 5.353770 7.392027 6.311285 23 H 5.645659 2.454346 3.798979 5.822202 5.123067 24 H 6.445989 2.177867 4.154389 6.714608 5.803321 25 H 9.081306 4.792128 7.136842 8.535407 6.769344 26 H 8.321446 3.923043 6.344657 7.814735 6.092189 27 H 9.024777 5.004557 7.388041 8.054564 5.987930 28 H 8.191290 5.112047 6.873798 7.396940 5.824740 29 H 8.314643 5.422938 7.289695 7.017418 5.042925 30 H 6.944868 4.656515 6.098740 5.850673 4.316698 31 H 9.353975 6.785448 8.693378 7.450733 5.034689 32 H 9.089255 5.970149 8.070657 7.514137 5.172639 33 H 8.981044 5.771349 7.902874 7.458149 5.133915 34 H 7.864408 6.505762 7.819556 5.703426 3.567637 35 H 7.247967 5.374939 6.812806 5.520848 3.530504 36 H 6.187877 5.393015 6.333382 4.094964 2.220765 37 H 7.495046 6.513018 7.660734 5.205904 3.112888 38 H 6.199229 5.309283 6.281862 4.193282 2.346630 39 H 7.807223 6.089425 7.523416 5.887435 3.789801 40 H 1.077624 4.529988 2.233096 3.620550 5.376384 41 H 1.079454 5.133784 3.272658 2.725404 4.783863 42 H 1.078984 5.238455 3.422696 2.531411 4.679067 21 22 23 24 25 21 H 0.000000 22 H 4.478210 0.000000 23 H 4.053449 1.745485 0.000000 24 H 3.585470 1.741190 1.768808 0.000000 25 H 3.968723 2.883748 4.141067 3.297405 0.000000 26 H 2.759637 3.549602 4.248568 3.032578 1.749787 27 H 3.185814 4.142105 4.910820 4.219718 1.748766 28 H 4.814100 2.734463 3.354525 4.050582 3.239805 29 H 4.251805 4.026890 4.343666 4.871096 3.546051 30 H 4.314634 3.563559 3.278265 4.380528 4.343127 31 H 4.232450 6.982116 7.051615 7.015412 5.364979 32 H 3.735141 5.459830 5.800272 5.740678 3.778433 33 H 3.103847 6.083036 6.293799 5.867390 4.181162 34 H 4.172510 8.029680 7.487430 7.585258 7.097580 35 H 2.973904 7.308465 6.774829 6.551269 6.355315 36 H 3.603118 7.529336 6.660384 6.862916 7.163111 37 H 4.845506 7.180070 6.573821 7.286482 6.872130 38 H 4.329235 5.926976 5.100166 6.082113 6.266615 39 H 4.596788 5.915499 5.593923 6.360297 5.622082 40 H 6.542773 7.355607 5.673187 6.329754 9.209503 41 H 6.787668 7.525208 5.780859 6.833713 9.421327 42 H 6.585807 8.246623 6.559336 7.253617 9.762275 26 27 28 29 30 26 H 0.000000 27 H 1.753914 0.000000 28 H 4.361728 3.760043 0.000000 29 H 4.307366 3.187291 1.746590 0.000000 30 H 4.912005 4.341792 1.751005 1.756522 0.000000 31 H 5.089939 3.742979 5.494619 3.842921 5.022494 32 H 3.894758 2.345783 3.921492 2.397541 3.846029 33 H 3.559877 2.457338 5.232655 3.915086 5.057090 34 H 6.281813 5.594663 7.033431 5.563032 5.965661 35 H 5.195693 4.941521 6.903662 5.690265 6.022692 36 H 6.195314 5.930209 6.957298 5.785976 5.699444 37 H 6.695722 5.745478 5.494141 4.049127 4.108831 38 H 6.182876 5.530438 4.472554 3.468542 2.826846 39 H 5.831013 4.734083 3.883893 2.412111 2.685545 40 H 8.422533 9.307051 8.524502 8.811461 7.443988 41 H 8.837026 9.420595 8.163318 8.350583 6.850576 42 H 8.879522 9.550537 8.976890 8.935932 7.655387 31 32 33 34 35 31 H 0.000000 32 H 1.746996 0.000000 33 H 1.748991 1.758815 0.000000 34 H 2.859455 4.142190 3.454618 0.000000 35 H 3.429617 4.252439 3.073520 1.749765 0.000000 36 H 4.133882 4.920275 4.280114 1.748195 1.750829 37 H 3.307494 3.845157 4.426115 2.922471 4.095122 38 H 4.287201 4.157706 4.895075 4.006930 4.594473 39 H 3.203607 2.920082 4.103480 4.065515 4.824607 40 H 9.999454 9.622457 9.467461 8.626987 7.846331 41 H 9.657679 9.347650 9.426312 8.262748 7.834125 42 H 9.576464 9.499522 9.257470 7.794837 7.205205 36 37 38 39 40 36 H 0.000000 37 H 3.254081 0.000000 38 H 3.630349 1.751544 0.000000 39 H 4.384072 1.745940 1.744964 0.000000 40 H 6.956667 8.361815 7.017462 8.550985 0.000000 41 H 6.645390 7.519657 6.129475 7.778134 1.765355 42 H 6.066843 7.673087 6.561100 8.208724 1.761297 41 42 41 H 0.000000 42 H 1.774579 0.000000 Interatomic angles: C1-C2-N3=121.3655 C2-N3-C4=119.2914 N3-C4-C5=121.5821 C2-C1-C6=121.3834 C1-C6-C7=121.0489 C6-C7-Si8=115.2581 C7-Si8-C9=115.1645 C7-Si8-C10=107.0779 C9-Si8-C10=105.4297 C7-Si8-C11=111.2425 C9-Si8-C11=106.0145 C10-Si8-C11=111.8555 C6-C7-Si12=116.1032 Si8-C7-Si12=110.2197 C7-Si12-C13=110.4912 C7-Si12-C14=108.1265 C13-Si12-C14=105.8641 C7-Si12-C15=113.8554 C13-Si12-C15=108.2303 C14-Si12-C15=109.9778 C2-N3-C16=120.9923 C4-N3-C16=119.7127 C2-C1-H17=118.0904 C6-C1-H17=120.5055 C1-C2-H18=121.7225 N3-C2-H18=116.9112 N3-C4-H19=116.7551 C5-C4-H19=121.6629 C4-C5-H20=117.4966 C6-C7-H21=105.7884 Si8-C7-H21=101.8906 Si12-C7-H21=105.9972 Si8-C9-H22=106.2731 Si8-C9-H23=114.6502 H22-C9-H23=106.7723 Si8-C9-H24=113.3501 H22-C9-H24=106.2245 H23-C9-H24=108.9825 Si8-C10-H25=109.0717 Si8-C10-H26=111.1513 H25-C10-H26=106.9552 Si8-C10-H27=114.3583 H25-C10-H27=107.2692 H26-C10-H27=107.7138 Si8-C11-H28=108.8273 Si8-C11-H29=113.4173 H28-C11-H29=106.9738 Si8-C11-H30=112.1909 H28-C11-H30=107.203 H29-C11-H30=107.9236 Si12-C13-H31=107.9919 Si12-C13-H32=114.0293 H31-C13-H32=106.9534 Si12-C13-H33=112.3527 H31-C13-H33=106.9903 H32-C13-H33=108.1606 Si12-C14-H34=109.2576 Si12-C14-H35=110.4281 H34-C14-H35=106.954 Si12-C14-H36=115.5482 H34-C14-H36=107.0134 H35-C14-H36=107.2562 Si12-C15-H37=108.5254 Si12-C15-H38=115.8776 H37-C15-H38=107.301 Si12-C15-H39=110.8367 H37-C15-H39=106.8551 H38-C15-H39=107.0372 N3-C16-H40=108.7885 N3-C16-H41=109.0815 H40-C16-H41=109.85 N3-C16-H42=108.9739 H40-C16-H42=109.5111 H41-C16-H42=110.603 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.774646 1.043091 -0.739349 2 6 0 -3.121621 1.007524 -0.530369 3 7 0 -3.715600 -0.063546 0.022692 4 6 0 -2.967482 -1.123124 0.370591 5 6 0 -1.616541 -1.138419 0.177846 6 6 0 -0.953258 -0.045459 -0.402915 7 6 0 0.554465 0.015827 -0.606890 8 14 0 1.433811 1.632239 0.099833 9 6 0 0.338678 3.173048 0.182430 10 6 0 2.824455 2.069659 -1.089752 11 6 0 2.069886 1.353004 1.848847 12 14 0 1.553002 -1.572233 -0.092287 13 6 0 3.379656 -1.358544 -0.488002 14 6 0 0.957359 -3.014383 -1.162105 15 6 0 1.392488 -2.016436 1.737829 16 6 0 -5.190532 -0.084615 0.268944 17 1 0 -1.360570 1.912697 -1.191870 18 1 0 -3.752797 1.829017 -0.792551 19 1 0 -3.481991 -1.953846 0.805479 20 1 0 -1.087998 -2.012120 0.475095 21 1 0 0.704951 0.130610 -1.686662 22 1 0 0.950440 3.959065 0.623540 23 1 0 -0.540249 3.070512 0.810716 24 1 0 0.033738 3.538136 -0.795692 25 1 0 3.287054 3.001385 -0.768971 26 1 0 2.443230 2.234476 -2.096211 27 1 0 3.609305 1.325864 -1.152332 28 1 0 2.385126 2.307950 2.264510 29 1 0 2.926737 0.689050 1.895190 30 1 0 1.301462 0.954010 2.506458 31 1 0 3.876042 -2.311402 -0.310290 32 1 0 3.881830 -0.620410 0.128466 33 1 0 3.549480 -1.101493 -1.530309 34 1 0 1.581937 -3.885379 -0.970720 35 1 0 1.063870 -2.773286 -2.218332 36 1 0 -0.072250 -3.320802 -1.003893 37 1 0 1.490178 -3.096298 1.841711 38 1 0 0.460860 -1.729190 2.215113 39 1 0 2.195772 -1.570998 2.314894 40 1 0 -5.632460 0.781241 -0.196102 41 1 0 -5.371026 -0.061453 1.332949 42 1 0 -5.606289 -0.979626 -0.167298 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5665578 0.3015036 0.2298353 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1421.4693851501 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.66082595 A.U. after 10 cycles Convg = 0.9334D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000371883 -0.009816982 -0.000242468 2 6 -0.000010276 0.000211503 -0.000163225 3 7 -0.000115444 0.000097741 0.000050557 4 6 0.000112944 0.000037186 -0.000178885 5 6 0.000099807 0.000145681 -0.000065553 6 6 0.000549640 0.012369874 -0.000656285 7 6 -0.000478963 0.005208961 0.000397193 8 14 -0.000901082 0.000062935 0.000996557 9 6 0.000147773 -0.000336041 -0.000226021 10 6 0.000174634 0.000093784 -0.000047078 11 6 0.000230404 -0.000254252 -0.000320234 12 14 -0.000516163 -0.007610206 -0.000216068 13 6 -0.000234818 0.000246779 -0.000107061 14 6 -0.000012474 -0.000048806 -0.000454275 15 6 0.000652782 -0.000772806 0.000934665 16 6 0.000069195 -0.000079546 -0.000025571 17 1 -0.000349315 -0.000129104 -0.000373551 18 1 0.000006821 -0.000103579 -0.000030458 19 1 0.000002632 0.000053232 0.000010960 20 1 0.000521208 0.000308923 -0.000515959 21 1 0.000789093 -0.000019374 -0.000381583 22 1 0.000006889 0.000016196 -0.000008443 23 1 0.000374900 -0.000093067 0.000322423 24 1 0.000228992 0.000143442 0.000344353 25 1 0.000063233 0.000078396 -0.000043954 26 1 -0.000034732 0.000000378 0.000078819 27 1 0.000029201 -0.000074767 -0.000014435 28 1 -0.000051449 -0.000044898 -0.000142387 29 1 0.000134126 0.000157403 0.000354649 30 1 -0.000244029 0.000211467 -0.000042781 31 1 0.000010368 0.000000481 0.000082288 32 1 -0.000010452 -0.000272316 -0.000061399 33 1 -0.000030810 -0.000088606 -0.000036883 34 1 0.000044597 -0.000094188 0.000054001 35 1 0.000018570 -0.000010206 -0.000039160 36 1 0.000000568 0.000154971 0.000102854 37 1 -0.000025808 0.000216680 0.000120774 38 1 -0.000795481 -0.000193529 0.000694705 39 1 -0.000082241 0.000236192 -0.000164608 40 1 -0.000008844 0.000013591 0.000010016 41 1 -0.000004925 -0.000019035 -0.000027998 42 1 0.000010812 -0.000004487 0.000031507 ------------------------------------------------------------------- Cartesian Forces: Max 0.012369874 RMS 0.001653914 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000905( 1) 3 N 2 0.000217( 2) 1 -0.002314( 42) 4 C 3 0.001007( 3) 2 0.000328( 43) 1 0.002775( 82) 0 5 C 4 0.000604( 4) 3 0.001047( 44) 2 0.000964( 83) 0 6 C 1 -0.000886( 5) 2 -0.003695( 45) 3 0.003323( 84) 0 7 C 6 -0.002246( 6) 1 0.001152( 46) 2 0.002048( 85) 0 8 Si 7 -0.000629( 7) 6 -0.005431( 47) 1 0.000158( 86) 0 9 C 8 -0.000428( 8) 7 -0.003032( 48) 6 0.002282( 87) 0 10 C 8 -0.000108( 9) 7 -0.000105( 49) 6 -0.000549( 88) 0 11 C 8 0.000122( 10) 7 0.000472( 50) 6 -0.000471( 89) 0 12 Si 7 -0.001147( 11) 6 -0.006171( 51) 1 0.025842( 90) 0 13 C 12 0.000152( 12) 7 -0.000658( 52) 6 -0.000808( 91) 0 14 C 12 -0.000060( 13) 7 0.000511( 53) 6 0.000522( 92) 0 15 C 12 -0.000167( 14) 7 -0.005340( 54) 6 0.004887( 93) 0 16 C 3 -0.000014( 15) 2 0.000190( 55) 1 0.000123( 94) 0 17 H 1 0.000485( 16) 2 0.000330( 56) 3 -0.000221( 95) 0 18 H 2 -0.000022( 17) 1 -0.000044( 57) 6 0.000178( 96) 0 19 H 4 0.000008( 18) 3 -0.000016( 58) 2 -0.000096( 97) 0 20 H 5 0.000689( 19) 4 0.000491( 59) 3 -0.000560( 98) 0 21 H 7 -0.000242( 20) 6 0.000953( 60) 1 -0.001407( 99) 0 22 H 9 0.000013( 21) 8 -0.000019( 61) 7 -0.000022( 100) 0 23 H 9 0.000343( 22) 8 -0.000637( 62) 7 -0.000369( 101) 0 24 H 9 -0.000214( 23) 8 0.000313( 63) 7 0.000660( 102) 0 25 H 10 0.000029( 24) 8 -0.000062( 64) 7 0.000198( 103) 0 26 H 10 0.000034( 25) 8 -0.000142( 65) 7 0.000075( 104) 0 27 H 10 0.000047( 26) 8 0.000022( 66) 7 0.000123( 105) 0 28 H 11 0.000035( 27) 8 -0.000106( 67) 7 -0.000282( 106) 0 29 H 11 -0.000198( 28) 8 0.000477( 68) 7 -0.000516( 107) 0 30 H 11 -0.000093( 29) 8 0.000201( 69) 7 -0.000564( 108) 0 31 H 13 -0.000024( 30) 12 -0.000163( 70) 7 0.000002( 109) 0 32 H 13 -0.000203( 31) 12 0.000337( 71) 7 -0.000186( 110) 0 33 H 13 0.000096( 32) 12 0.000011( 72) 7 -0.000056( 111) 0 34 H 14 0.000018( 33) 12 0.000236( 73) 7 0.000034( 112) 0 35 H 14 0.000007( 34) 12 0.000011( 74) 7 0.000084( 113) 0 36 H 14 0.000084( 35) 12 -0.000326( 75) 7 -0.000089( 114) 0 37 H 15 -0.000094( 36) 12 0.000460( 76) 7 -0.000115( 115) 0 38 H 15 0.000670( 37) 12 -0.001692( 77) 7 -0.000285( 116) 0 39 H 15 0.000293( 38) 12 -0.000018( 78) 7 0.000116( 117) 0 40 H 16 0.000010( 39) 3 0.000015( 79) 2 -0.000028( 118) 0 41 H 16 -0.000027( 40) 3 -0.000042( 80) 2 -0.000004( 119) 0 42 H 16 0.000020( 41) 3 0.000053( 81) 2 0.000011( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.025842120 RMS 0.002694099 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 13 out of a maximum of 130 on scan point 8 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 10 11 12 13 Trust test= 7.37D-01 RLast= 2.30D-01 DXMaxT set to 2.00D-01 Maximum step size ( 0.200) exceeded in linear search. -- Step size scaled by 0.437 Quartic linear search produced a step of 0.87309. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57674 -0.00090 0.00001 0.00000 0.00001 2.57675 r2 2.53947 0.00022 -0.00006 0.00000 -0.00006 2.53941 r3 2.53774 0.00101 0.00031 0.00000 0.00031 2.53805 r4 2.57892 0.00060 -0.00024 0.00000 -0.00024 2.57868 r5 2.65425 -0.00089 -0.00025 0.00000 -0.00025 2.65400 r6 2.87747 -0.00225 -0.00265 0.00000 -0.00265 2.87482 r7 3.72496 -0.00063 0.00031 0.00000 0.00031 3.72527 r8 3.57564 -0.00043 -0.00102 0.00000 -0.00102 3.57462 r9 3.55567 -0.00011 -0.00026 0.00000 -0.00026 3.55541 r10 3.55631 0.00012 0.00027 0.00000 0.00027 3.55658 r11 3.67591 -0.00115 -0.00144 0.00000 -0.00144 3.67447 r12 3.55495 0.00015 -0.00019 0.00000 -0.00019 3.55477 r13 3.57508 -0.00006 -0.00042 0.00000 -0.00042 3.57466 r14 3.57173 -0.00017 0.00128 0.00000 0.00128 3.57302 r15 2.82608 -0.00001 -0.00008 0.00000 -0.00008 2.82600 r16 2.01098 0.00049 0.00027 0.00000 0.00027 2.01125 r17 2.01942 -0.00002 0.00000 0.00000 0.00000 2.01942 r18 2.02116 0.00001 0.00000 0.00000 0.00000 2.02117 r19 2.00975 0.00069 0.00047 0.00000 0.00047 2.01022 r20 2.07158 -0.00024 -0.00046 0.00000 -0.00046 2.07112 r21 2.05855 0.00001 0.00001 0.00000 0.00001 2.05855 r22 2.05083 0.00034 0.00025 0.00000 0.00025 2.05108 r23 2.05538 -0.00021 -0.00028 0.00000 -0.00028 2.05510 r24 2.05712 0.00003 -0.00012 0.00000 -0.00012 2.05701 r25 2.05751 0.00003 -0.00010 0.00000 -0.00010 2.05741 r26 2.04679 0.00005 0.00064 0.00000 0.00064 2.04743 r27 2.05631 0.00004 0.00011 0.00000 0.00011 2.05642 r28 2.05031 -0.00020 0.00016 0.00000 0.00016 2.05047 r29 2.05461 -0.00009 -0.00052 0.00000 -0.00052 2.05409 r30 2.05791 -0.00002 -0.00003 0.00000 -0.00003 2.05788 r31 2.05020 -0.00020 0.00029 0.00000 0.00029 2.05050 r32 2.05391 0.00010 0.00000 0.00000 0.00000 2.05392 r33 2.05742 0.00002 0.00003 0.00000 0.00003 2.05745 r34 2.05719 0.00001 -0.00001 0.00000 -0.00001 2.05718 r35 2.05191 0.00008 0.00023 0.00000 0.00023 2.05215 r36 2.05836 -0.00009 -0.00025 0.00000 -0.00025 2.05811 r37 2.05124 0.00067 0.00016 0.00000 0.00016 2.05140 r38 2.04988 0.00029 0.00048 0.00000 0.00048 2.05036 r39 2.03642 0.00001 0.00002 0.00000 0.00002 2.03643 r40 2.03987 -0.00003 0.00001 0.00000 0.00001 2.03988 r41 2.03898 0.00002 0.00000 0.00000 0.00000 2.03899 a1 2.11823 -0.00231 0.00005 0.00000 0.00005 2.11828 a2 2.08203 0.00033 0.00009 0.00000 0.00009 2.08212 a3 2.12201 0.00105 -0.00011 0.00000 -0.00011 2.12189 a4 2.11854 -0.00370 -0.00016 0.00000 -0.00016 2.11838 a5 2.11270 0.00115 0.00092 0.00000 0.00092 2.11362 a6 2.01163 -0.00543 -0.00477 0.00000 -0.00477 2.00686 a7 2.01000 -0.00303 -0.00295 0.00000 -0.00295 2.00705 a8 1.86886 -0.00011 -0.00136 0.00000 -0.00136 1.86750 a9 1.94155 0.00047 0.00129 0.00000 0.00129 1.94284 a10 2.02638 -0.00617 -0.00107 0.00000 -0.00107 2.02531 a11 1.92843 -0.00066 -0.00046 0.00000 -0.00046 1.92797 a12 1.88716 0.00051 -0.00324 0.00000 -0.00324 1.88393 a13 1.98715 -0.00534 -0.00165 0.00000 -0.00165 1.98550 a14 2.11171 0.00019 0.00000 0.00000 0.00000 2.11171 a15 2.06107 0.00033 0.00026 0.00000 0.00026 2.06133 a16 2.12446 -0.00004 -0.00010 0.00000 -0.00010 2.12436 a17 2.03776 -0.00002 -0.00009 0.00000 -0.00009 2.03767 a18 2.05070 0.00049 0.00022 0.00000 0.00022 2.05093 a19 1.84636 0.00095 0.00337 0.00000 0.00337 1.84973 a20 1.85481 -0.00002 0.00095 0.00000 0.00095 1.85577 a21 2.00102 -0.00064 -0.00136 0.00000 -0.00136 1.99966 a22 1.97833 0.00031 0.00091 0.00000 0.00091 1.97925 a23 1.90366 -0.00006 0.00205 0.00000 0.00205 1.90571 a24 1.93996 -0.00014 0.00121 0.00000 0.00121 1.94116 a25 1.99593 0.00002 -0.00360 0.00000 -0.00360 1.99233 a26 1.89939 -0.00011 -0.00121 0.00000 -0.00121 1.89819 a27 1.97951 0.00048 0.00065 0.00000 0.00065 1.98015 a28 1.95810 0.00020 0.00089 0.00000 0.00089 1.95899 a29 1.88481 -0.00016 0.00177 0.00000 0.00177 1.88659 a30 1.99019 0.00034 -0.00059 0.00000 -0.00059 1.98959 a31 1.96092 0.00001 -0.00105 0.00000 -0.00105 1.95988 a32 1.90690 0.00024 0.00182 0.00000 0.00182 1.90873 a33 1.92733 0.00001 -0.00129 0.00000 -0.00129 1.92604 a34 2.01670 -0.00033 -0.00066 0.00000 -0.00066 2.01604 a35 1.89412 0.00046 0.00407 0.00000 0.00407 1.89820 a36 2.02245 -0.00169 -0.00089 0.00000 -0.00089 2.02155 a37 1.93447 -0.00002 -0.00416 0.00000 -0.00416 1.93031 a38 1.89872 0.00002 0.00001 0.00000 0.00001 1.89872 a39 1.90383 -0.00004 -0.00012 0.00000 -0.00012 1.90372 a40 1.90195 0.00005 0.00016 0.00000 0.00016 1.90211 d1 -0.00574 0.00277 -0.00002 0.00000 -0.00002 -0.00576 d2 0.00166 0.00096 -0.00005 0.00000 -0.00005 0.00161 d3 0.01591 0.00332 0.00013 0.00000 0.00013 0.01603 d4 3.16888 0.00205 0.00293 0.00000 0.00293 3.17182 d6 5.80728 0.00228 0.00169 0.00000 0.00169 5.80897 d7 3.76765 -0.00055 -0.00230 0.00000 -0.00230 3.76535 d8 1.62968 -0.00047 -0.00086 0.00000 -0.00086 1.62881 d10 3.09287 -0.00081 0.00796 0.00000 0.00796 3.10083 d11 1.07824 0.00052 0.00831 0.00000 0.00831 1.08655 d12 5.22276 0.00489 0.01192 0.00000 0.01192 5.23468 d13 3.12371 0.00012 -0.00068 0.00000 -0.00068 3.12304 d14 3.12874 -0.00022 -0.00043 0.00000 -0.00043 3.12831 d15 3.15157 0.00018 0.00085 0.00000 0.00085 3.15242 d16 3.14359 -0.00010 -0.00018 0.00000 -0.00018 3.14340 d17 3.14415 -0.00056 -0.00061 0.00000 -0.00061 3.14354 d18 5.18753 -0.00141 0.00258 0.00000 0.00258 5.19011 d19 3.10516 -0.00002 -0.01364 0.00000 -0.01364 3.09151 d20 1.05105 -0.00037 -0.01323 0.00000 -0.01323 1.03782 d21 5.13495 0.00066 -0.01106 0.00000 -0.01106 5.12389 d22 3.07021 0.00020 -0.00624 0.00000 -0.00624 3.06398 d23 1.01622 0.00008 -0.00883 0.00000 -0.00883 1.00740 d24 5.16613 0.00012 -0.00674 0.00000 -0.00674 5.15939 d25 3.31529 -0.00028 -0.01663 0.00000 -0.01663 3.29866 d26 1.23951 -0.00052 -0.01618 0.00000 -0.01618 1.22333 d27 5.38281 -0.00056 -0.01777 0.00000 -0.01777 5.36504 d28 3.27192 0.00000 0.01131 0.00000 0.01131 3.28323 d29 1.19994 -0.00019 0.00994 0.00000 0.00994 1.20988 d30 5.32719 -0.00006 0.01178 0.00000 0.01178 5.33897 d31 3.02882 0.00003 0.02286 0.00000 0.02286 3.05167 d32 0.98032 0.00008 0.02224 0.00000 0.02224 1.00256 d33 5.13541 -0.00009 0.02481 0.00000 0.02481 5.16022 d34 2.62064 -0.00011 -0.10721 0.00000 -0.10721 2.51343 d35 0.51332 -0.00029 -0.11217 0.00000 -0.11217 0.40116 d36 4.66350 0.00012 -0.10724 0.00000 -0.10724 4.55626 d37 0.14882 -0.00003 0.01661 0.00000 0.01661 0.16542 d38 4.34083 0.00000 0.01639 0.00000 0.01639 4.35722 d39 2.23173 0.00001 0.01646 0.00000 0.01646 2.24819 d5 7.13751 0.00016 0.00054 0.00000 0.00054 7.13805 d9 3.14159 0.02584 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.006171 0.002500 NO RMS Force 0.001307 0.001667 YES Maximum Displacement 0.112165 0.010000 NO RMS Displacement 0.018334 0.006667 NO Predicted change in Energy=-1.224093D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.363559( 1) 3 3 N 2 1.343800( 2) 1 121.368( 42) 4 4 C 3 1.343077( 3) 2 119.296( 43) 1 -0.330( 82) 0 5 5 C 4 1.364579( 4) 3 121.576( 44) 2 0.092( 83) 0 6 6 C 1 1.404437( 5) 2 121.374( 45) 3 0.919( 84) 0 7 7 C 6 1.521291( 6) 1 121.102( 46) 2 181.732( 85) 0 8 8 Si 7 1.971328( 7) 6 114.985( 47) 1 408.980( 86) 0 9 9 C 8 1.891608( 8) 7 114.995( 48) 6 332.829( 87) 0 10 10 C 8 1.881441( 9) 7 107.000( 49) 6 215.738( 88) 0 11 11 C 8 1.882059( 10) 7 111.317( 50) 6 93.324( 89) 0 12 12 Si 7 1.944444( 11) 6 116.042( 51) 1 180.000( 90) 0 13 13 C 12 1.881102( 12) 7 110.465( 52) 6 177.664( 91) 0 14 14 C 12 1.891627( 13) 7 107.941( 53) 6 62.255( 92) 0 15 15 C 12 1.890759( 14) 7 113.761( 54) 6 299.925( 93) 0 16 16 C 3 1.495456( 15) 2 120.992( 55) 1 178.937( 94) 0 17 17 H 1 1.064309( 16) 2 118.106( 56) 3 179.239( 95) 0 18 18 H 2 1.068631( 17) 1 121.717( 57) 6 180.620( 96) 0 19 19 H 4 1.069555( 18) 3 116.750( 58) 2 180.104( 97) 0 20 20 H 5 1.063765( 19) 4 117.509( 59) 3 180.112( 98) 0 21 21 H 7 1.095989( 20) 6 105.982( 60) 1 297.371( 99) 0 22 22 H 9 1.089340( 21) 8 106.328( 61) 7 177.131(100) 0 23 23 H 9 1.085385( 22) 8 114.572( 62) 7 59.463(101) 0 24 24 H 9 1.087512( 23) 8 113.402( 63) 7 293.577(102) 0 25 25 H 10 1.088521( 24) 8 109.189( 64) 7 175.553(103) 0 26 26 H 10 1.088733( 25) 8 111.220( 65) 7 57.720(104) 0 27 27 H 10 1.083452( 26) 8 114.152( 66) 7 295.612(105) 0 28 28 H 11 1.088209( 27) 8 108.758( 67) 7 188.999(106) 0 29 29 H 11 1.085064( 28) 8 113.454( 68) 7 70.092(107) 0 30 30 H 11 1.086979( 29) 8 112.242( 69) 7 307.394(108) 0 31 31 H 13 1.088983( 30) 12 108.094( 70) 7 188.115(109) 0 32 32 H 13 1.085076( 31) 12 113.995( 71) 7 69.321(110) 0 33 33 H 13 1.086887( 32) 12 112.293( 72) 7 305.900(111) 0 34 34 H 14 1.088756( 33) 12 109.362( 73) 7 174.848(112) 0 35 35 H 14 1.088613( 34) 12 110.354( 74) 7 57.442(113) 0 36 36 H 14 1.085948( 35) 12 115.510( 75) 7 295.659(114) 0 37 37 H 15 1.089104( 36) 12 108.759( 76) 7 144.009(115) 0 38 38 H 15 1.085552( 37) 12 115.826( 77) 7 22.985(116) 0 39 39 H 15 1.085005( 38) 12 110.598( 78) 7 261.055(117) 0 40 40 H 16 1.077634( 39) 3 108.789( 79) 2 9.478(118) 0 41 41 H 16 1.079457( 40) 3 109.075( 80) 2 249.650(119) 0 42 42 H 16 1.078985( 41) 3 108.983( 81) 2 128.812(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.363559 3 7 0 1.147387 0.000000 2.063058 4 6 0 2.318229 -0.006749 1.405077 5 6 0 2.371570 -0.011743 0.041550 6 6 0 1.198930 -0.019225 -0.731190 7 6 0 1.192630 0.020243 -2.251957 8 14 0 0.059845 1.425967 -3.043707 9 6 0 -1.407585 1.964377 -1.978369 10 6 0 -0.686254 0.710678 -4.615814 11 6 0 1.049866 2.989015 -3.388503 12 14 0 2.935234 -0.012883 -3.113987 13 6 0 2.743137 -0.030344 -4.985174 14 6 0 3.777607 -1.645378 -2.662742 15 6 0 4.047626 1.440543 -2.639535 16 6 0 1.137684 0.023789 3.558294 17 1 0 -0.938724 -0.012469 -0.501393 18 1 0 -0.909024 0.004732 1.925364 19 1 0 3.205811 -0.008203 2.001854 20 1 0 3.333530 -0.018820 -0.412519 21 1 0 0.677503 -0.891488 -2.575349 22 1 0 -1.899725 2.771138 -2.520215 23 1 0 -1.137176 2.360640 -1.004760 24 1 0 -2.154647 1.185133 -1.846614 25 1 0 -1.382142 1.431311 -5.041615 26 1 0 -1.254175 -0.194230 -4.406178 27 1 0 0.040720 0.472945 -5.383187 28 1 0 0.362167 3.783604 -3.671163 29 1 0 1.759563 2.880062 -4.202028 30 1 0 1.594488 3.332640 -2.512813 31 1 0 3.725912 -0.194670 -5.424530 32 1 0 2.362579 0.898008 -5.398367 33 1 0 2.103322 -0.839981 -5.326419 34 1 0 4.717050 -1.729214 -3.206623 35 1 0 3.158390 -2.487613 -2.966533 36 1 0 4.006341 -1.778145 -1.609491 37 1 0 5.077430 1.090259 -2.585195 38 1 0 3.818295 1.922746 -1.694384 39 1 0 4.017054 2.210027 -3.403863 40 1 0 0.127595 -0.129043 3.901308 41 1 0 1.499380 0.982360 3.898212 42 1 0 1.767177 -0.771632 3.926062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363559 0.000000 3 N 2.360658 1.343800 0.000000 4 C 2.710807 2.318611 1.343077 0.000000 5 C 2.371963 2.715177 2.363314 1.364579 0.000000 6 C 1.404437 2.413665 2.794790 2.411768 1.404375 7 C 2.548350 3.807194 4.315300 3.826434 2.578972 8 Si 3.361714 4.632598 5.412503 5.190824 4.114596 9 C 3.123142 4.124143 5.169119 5.405065 4.718807 10 C 4.720354 6.060438 6.962373 6.767034 5.618115 11 C 4.638791 5.711263 6.217978 5.793251 4.745178 12 Si 4.279332 5.353895 5.477076 4.560995 3.205485 13 C 5.690138 6.916077 7.226680 6.404405 5.040472 14 C 4.905892 5.760962 5.653186 4.621909 3.458164 15 C 5.042379 5.872240 5.709723 4.630805 3.479442 16 C 3.735819 2.472196 1.495456 2.455801 3.727093 17 H 1.064309 2.087919 3.305817 3.773911 3.354525 18 H 2.129172 1.068631 2.061022 3.268944 3.783031 19 H 3.779512 3.268748 2.059350 1.069555 2.130437 20 H 3.359010 3.777199 3.302735 2.081979 1.063765 21 H 2.808235 4.094967 4.746616 4.395286 3.239132 22 H 4.199958 5.135354 6.162020 6.396539 5.705351 23 H 2.806302 3.531958 4.494814 4.832356 4.362827 24 H 3.075228 4.043792 5.252952 5.656916 5.048199 25 H 5.420041 6.707102 7.676168 7.571037 6.481614 26 H 4.585311 5.907668 6.903350 6.824068 5.741220 27 H 5.404076 6.763424 7.542874 7.176188 5.924150 28 H 5.284341 6.308348 6.914732 6.630322 5.676848 29 H 5.389607 6.508962 6.922487 6.331304 5.171562 30 H 4.468010 5.354918 5.678467 5.198575 4.279431 31 H 6.583756 7.745868 7.921531 6.975702 5.634336 32 H 5.960752 7.218853 7.612882 6.863483 5.515471 33 H 5.787941 7.062955 7.498250 6.786272 5.438109 34 H 5.960132 6.791709 6.595621 5.476222 4.359084 35 H 4.996395 5.908751 5.960632 5.096227 3.974617 36 H 4.669371 5.296375 4.982272 3.882678 2.918662 37 H 5.801051 6.523926 6.183863 4.973820 3.928852 38 H 4.598615 5.256172 4.994904 3.947126 2.974681 39 H 5.710273 6.614321 6.557929 5.561115 4.417550 40 H 3.905526 2.544229 2.106131 3.323402 4.466196 41 H 4.290598 3.104455 2.111095 2.804385 4.077107 42 H 4.374047 3.206984 2.109582 2.691481 4.004017 6 7 8 9 10 6 C 0.000000 7 C 1.521291 0.000000 8 Si 2.955306 1.971328 0.000000 9 C 3.504861 3.258163 1.891608 0.000000 10 C 4.379152 3.097536 1.881441 3.008022 0.000000 11 C 4.016596 3.182095 1.882059 3.012877 3.116283 12 Si 2.948307 1.944444 3.216068 4.905025 3.986753 13 C 4.525602 3.142786 3.618037 5.499844 3.527926 14 C 3.608994 3.102441 4.837360 6.354913 5.412166 15 C 3.726630 3.212238 4.008238 5.520043 5.181505 16 C 4.290137 5.810511 6.834783 6.395225 8.403249 17 H 2.149981 2.758299 3.087005 2.511813 4.185109 18 H 3.391360 4.676238 5.258354 4.396350 6.582931 19 H 3.390756 4.706231 6.116506 6.404426 7.710933 20 H 2.158256 2.822855 4.441574 5.372442 5.861614 21 H 2.105623 1.095989 2.443657 3.586077 2.930916 22 H 4.537444 4.147535 2.433812 1.089340 3.179550 23 H 3.346041 3.530008 2.542397 1.085385 3.995675 24 H 3.733782 3.567287 2.528835 1.087512 3.170135 25 H 5.229316 4.050032 2.463937 3.109387 1.088521 26 H 4.421977 3.267036 2.491588 3.252288 1.088733 27 H 4.819207 3.366963 2.526218 3.989328 1.083452 28 H 4.879049 4.106909 2.458363 3.050764 3.381482 29 H 4.557071 3.507529 2.518956 3.976678 3.295370 30 H 3.816497 3.346866 2.504472 3.342188 4.061906 31 H 5.333278 4.065578 4.662063 6.549069 4.576121 32 H 4.896726 3.469747 3.335528 5.200737 3.153231 33 H 4.754754 3.319889 3.810655 5.603600 3.269746 34 H 4.629147 4.048892 5.627724 7.256885 6.093816 35 H 3.863830 3.265604 4.992298 6.453279 5.265973 36 H 3.427356 3.400578 5.281869 6.591899 6.103496 37 H 4.439713 4.043222 5.049662 6.571738 6.122707 38 H 3.400010 3.290064 4.024104 5.233756 5.504073 39 H 4.478232 3.754918 4.050181 5.614186 5.083107 40 H 4.756034 6.246539 7.117295 6.427269 8.597025 41 H 4.746031 6.232523 7.103471 6.629405 8.794285 42 H 4.751738 6.255004 7.504805 7.240660 9.010005 11 12 13 14 15 11 C 0.000000 12 Si 3.555470 0.000000 13 C 3.812224 1.881102 0.000000 14 C 5.426315 1.891627 3.012001 0.000000 15 C 3.456195 1.890759 3.060592 3.097799 0.000000 16 C 7.553692 6.910272 8.693172 6.961077 6.991998 17 H 4.615063 4.672601 5.801785 5.438897 5.616635 18 H 6.401592 6.338272 7.816331 6.762994 6.889720 19 H 6.533557 5.122994 7.002365 4.976520 4.934573 20 H 4.808189 2.730679 4.610626 2.811832 2.756678 21 H 3.982233 2.481819 3.288718 3.191650 4.098807 22 H 3.082448 5.610719 5.956550 7.194305 6.095548 23 H 3.295488 5.164008 6.051225 6.553791 5.513732 24 H 3.987520 5.380369 5.942746 6.623405 6.257967 25 H 3.327744 4.943802 4.376933 6.461274 5.937377 26 H 4.059226 4.387914 4.042350 5.519441 5.822594 27 H 3.365672 3.709920 2.777548 5.084529 4.951684 28 H 1.088209 4.620004 4.684212 6.492764 4.487405 29 H 1.085064 3.306837 3.170362 5.188594 3.122312 30 H 1.086979 3.653975 4.329159 5.437752 3.100641 31 H 4.630602 2.448841 1.088983 3.120048 3.245554 32 H 3.183564 2.525083 1.085076 3.994341 3.277938 33 H 4.418879 2.504200 1.086887 3.247625 4.024978 34 H 5.978546 2.475731 3.153686 1.088756 3.288933 35 H 5.883654 2.489142 3.207103 1.088613 4.040802 36 H 5.884849 2.554785 4.005712 1.085948 3.379741 37 H 4.524582 2.466890 3.530520 3.029729 1.089104 38 H 3.416309 2.557681 3.974899 3.697415 1.085552 39 H 3.067778 2.489114 3.023685 3.933286 1.085005 40 H 7.982118 7.557162 9.263927 7.662154 7.785427 41 H 7.571324 7.226558 9.027018 7.425729 7.031759 42 H 8.255899 7.176514 8.995116 6.943889 7.293917 16 17 18 19 20 16 C 0.000000 17 H 4.560027 0.000000 18 H 2.618366 2.426999 0.000000 19 H 2.588566 4.841842 4.115567 0.000000 20 H 4.537720 4.273183 4.844122 2.417772 0.000000 21 H 6.218607 2.772392 4.855584 5.303143 3.534666 22 H 7.329533 3.570382 5.328945 7.364805 6.293903 23 H 5.608682 2.434011 3.766693 5.789014 5.098999 24 H 6.434376 2.173094 4.144000 6.705913 5.798812 25 H 9.071332 4.784844 7.127255 8.528304 6.765277 26 H 8.318733 3.921720 6.344062 7.809542 6.084991 27 H 9.019709 5.002684 7.384859 8.049108 5.982639 28 H 8.185517 5.113700 6.871456 7.392377 5.822902 29 H 8.292625 5.416843 7.275563 6.994417 5.024069 30 H 6.929322 4.653249 6.086046 5.842929 4.320623 31 H 9.350816 6.784490 8.691567 7.446909 5.030422 32 H 9.082202 5.975610 8.070834 7.503035 5.161589 33 H 8.978678 5.763653 7.897855 7.457273 5.131679 34 H 7.851686 6.500251 7.810030 5.689812 3.556205 35 H 7.277620 5.384199 6.832737 5.552891 3.556487 36 H 6.179171 5.366485 6.311471 4.100653 2.231735 37 H 7.375731 6.461605 7.573714 5.074505 2.998627 38 H 6.195347 5.272335 6.255309 4.214958 2.376521 39 H 7.844873 6.158210 7.584868 5.899189 3.792506 40 H 1.077634 4.531490 2.235360 3.619107 5.375804 41 H 1.079457 5.127433 3.263173 2.736658 4.790498 42 H 1.078985 5.244100 3.430392 2.520926 4.673700 21 22 23 24 25 21 H 0.000000 22 H 4.478837 0.000000 23 H 4.041801 1.745450 0.000000 24 H 3.586710 1.741877 1.767989 0.000000 25 H 3.964846 2.901808 4.149682 3.296271 0.000000 26 H 2.751269 3.573093 4.255666 3.043823 1.750011 27 H 3.186083 4.152544 4.911360 4.223055 1.749191 28 H 4.812144 2.732384 3.373805 4.051590 3.233269 29 H 4.247532 4.028740 4.345506 4.872556 3.560069 30 H 4.322966 3.539049 3.268179 4.371684 4.343986 31 H 4.230388 6.991341 7.050787 7.020421 5.374258 32 H 3.743155 5.473537 5.804426 5.753496 3.799292 33 H 3.099032 6.077775 6.278657 5.860071 4.169932 34 H 4.173516 8.031566 7.473090 7.587046 7.110292 35 H 2.975809 7.310143 6.768013 6.555276 6.346680 36 H 3.577737 7.510460 6.629556 6.840688 7.149533 37 H 4.825637 7.177065 6.537045 7.270312 6.919275 38 H 4.308200 5.839308 5.022352 6.020239 6.204031 39 H 4.632324 6.008657 5.687219 6.447117 5.695607 40 H 6.544525 7.331919 5.645145 6.322523 9.202710 41 H 6.789241 7.479963 5.734999 6.811465 9.403469 42 H 6.593185 8.218994 6.523756 7.247994 9.756556 26 27 28 29 30 26 H 0.000000 27 H 1.753973 0.000000 28 H 4.356141 3.740964 0.000000 29 H 4.309937 3.184928 1.746689 0.000000 30 H 4.913097 4.339481 1.750360 1.756566 0.000000 31 H 5.083139 3.745405 5.496884 3.849028 5.046085 32 H 3.906191 2.360496 3.912997 2.392361 3.852767 33 H 3.540709 2.445675 5.210473 3.901428 5.058265 34 H 6.280974 5.608476 7.040737 5.566237 5.987832 35 H 5.177153 4.932036 6.902429 5.682877 6.043756 36 H 6.164679 5.918981 6.961577 5.785167 5.723036 37 H 6.712310 5.794677 5.537791 4.101924 4.142993 38 H 6.129059 5.475333 4.394914 3.382767 2.757344 39 H 5.879705 4.769320 3.988207 2.486420 2.814792 40 H 8.421867 9.304395 8.526790 8.796709 7.434781 41 H 8.827758 9.409121 8.150808 8.323633 6.828917 42 H 8.881901 9.549436 8.968949 8.910711 7.637669 31 32 33 34 35 31 H 0.000000 32 H 1.747371 0.000000 33 H 1.748957 1.758692 0.000000 34 H 2.873377 4.153261 3.480782 0.000000 35 H 3.409019 4.243767 3.065439 1.749924 0.000000 36 H 4.140116 4.921314 4.279858 1.748809 1.750409 37 H 3.396979 3.914244 4.481679 2.909549 4.077904 38 H 4.290219 4.109585 4.874984 4.053572 4.637359 39 H 3.154430 2.904604 4.081806 4.005811 4.795454 40 H 9.996171 9.619456 9.463607 8.610826 7.868660 41 H 9.656934 9.336949 9.422287 8.257405 7.868784 42 H 9.570950 9.491426 9.258837 7.777783 7.237951 36 37 38 39 40 36 H 0.000000 37 H 3.213560 0.000000 38 H 3.706637 1.752712 0.000000 39 H 4.373259 1.745993 1.744808 0.000000 40 H 6.937803 8.249987 7.010197 8.600270 0.000000 41 H 6.651319 7.405988 6.126894 7.820879 1.765508 42 H 6.055515 7.537963 6.561720 8.226787 1.761182 41 42 41 H 0.000000 42 H 1.774537 0.000000 Interatomic angles: C1-C2-N3=121.3684 C2-N3-C4=119.2964 N3-C4-C5=121.5756 C2-C1-C6=121.3745 C1-C6-C7=121.1017 C6-C7-Si8=114.9846 C7-Si8-C9=114.9953 C7-Si8-C10=107. C9-Si8-C10=105.7342 C7-Si8-C11=111.3167 C9-Si8-C11=105.9539 C10-Si8-C11=111.7934 C6-C7-Si12=116.0416 Si8-C7-Si12=110.4307 C7-Si12-C13=110.4648 C7-Si12-C14=107.941 C13-Si12-C14=105.9475 C7-Si12-C15=113.7608 C13-Si12-C15=108.471 C14-Si12-C15=109.9709 C2-N3-C16=120.9922 C4-N3-C16=119.7073 C2-C1-H17=118.1056 C6-C1-H17=120.4985 C1-C2-H18=121.717 N3-C2-H18=116.914 N3-C4-H19=116.7498 C5-C4-H19=121.6746 C4-C5-H20=117.5094 C6-C7-H21=105.9818 Si8-C7-H21=101.8066 Si12-C7-H21=106.0358 Si8-C9-H22=106.3277 Si8-C9-H23=114.5722 H22-C9-H23=106.7594 Si8-C9-H24=113.4024 H22-C9-H24=106.2948 H23-C9-H24=108.9092 Si8-C10-H25=109.189 Si8-C10-H26=111.2203 H25-C10-H26=106.9832 Si8-C10-H27=114.1519 H25-C10-H27=107.2873 H26-C10-H27=107.6985 Si8-C11-H28=108.758 Si8-C11-H29=113.4544 H28-C11-H29=106.9723 Si8-C11-H30=112.2419 H28-C11-H30=107.1613 H29-C11-H30=107.9413 Si12-C13-H31=108.0936 Si12-C13-H32=113.9954 H31-C13-H32=106.9767 Si12-C13-H33=112.2928 H31-C13-H33=106.9884 H32-C13-H33=108.138 Si12-C14-H34=109.3619 Si12-C14-H35=110.354 H34-C14-H35=106.9673 Si12-C14-H36=115.5104 H34-C14-H36=107.0583 H35-C14-H36=107.2104 Si12-C15-H37=108.7587 Si12-C15-H38=115.8263 H37-C15-H38=107.4084 Si12-C15-H39=110.5984 H37-C15-H39=106.8512 H38-C15-H39=106.9992 N3-C16-H40=108.7889 N3-C16-H41=109.0749 H40-C16-H41=109.8632 N3-C16-H42=108.9828 H40-C16-H42=109.4997 H41-C16-H42=110.5987 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.770307 1.039137 -0.746135 2 6 0 -3.116953 1.002716 -0.535160 3 7 0 -3.709012 -0.067261 0.021987 4 6 0 -2.959296 -1.125166 0.372153 5 6 0 -1.608746 -1.139616 0.177521 6 6 0 -0.947510 -0.047536 -0.407625 7 6 0 0.559034 0.014633 -0.609584 8 14 0 1.428051 1.635587 0.099959 9 6 0 0.320316 3.166874 0.179095 10 6 0 2.822507 2.075277 -1.084095 11 6 0 2.059041 1.362467 1.851930 12 14 0 1.556021 -1.572243 -0.091216 13 6 0 3.385170 -1.353233 -0.471732 14 6 0 0.968510 -3.008655 -1.172790 15 6 0 1.374062 -2.023185 1.735944 16 6 0 -5.183413 -0.088800 0.271120 17 1 0 -1.357572 1.907651 -1.202302 18 1 0 -3.749414 1.822495 -0.799599 19 1 0 -3.472462 -1.954934 0.810437 20 1 0 -1.078435 -2.011712 0.477214 21 1 0 0.714351 0.130821 -1.688273 22 1 0 0.919019 3.954746 0.634588 23 1 0 -0.565906 3.051499 0.795017 24 1 0 0.023563 3.536373 -0.799727 25 1 0 3.277757 3.012307 -0.768497 26 1 0 2.447758 2.228328 -2.094777 27 1 0 3.611720 1.334659 -1.134064 28 1 0 2.383341 2.317731 2.259970 29 1 0 2.909256 0.690387 1.904888 30 1 0 1.286215 0.977420 2.512235 31 1 0 3.882093 -2.307649 -0.304273 32 1 0 3.882388 -0.622433 0.157629 33 1 0 3.560792 -1.081514 -1.509349 34 1 0 1.575501 -3.888403 -0.965438 35 1 0 1.104635 -2.769839 -2.226126 36 1 0 -0.069423 -3.299435 -1.040779 37 1 0 1.363041 -3.108207 1.829491 38 1 0 0.484214 -1.645561 2.229901 39 1 0 2.227323 -1.667182 2.303785 40 1 0 -5.629187 0.766442 -0.209653 41 1 0 -5.362107 -0.046125 1.334828 42 1 0 -5.596885 -0.993338 -0.147281 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5663863 0.3022560 0.2303184 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1422.0412514165 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.66096003 A.U. after 10 cycles Convg = 0.8051D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000485474 -0.010150138 -0.000114474 2 6 -0.000046851 0.000102527 -0.000195133 3 7 0.000066692 0.000031409 0.000038962 4 6 0.000034630 0.000052840 -0.000065323 5 6 0.000130631 0.000168865 -0.000084068 6 6 0.000908730 0.012302549 -0.000253313 7 6 -0.000751678 0.005607151 0.000104162 8 14 -0.000381906 0.000103413 0.000807915 9 6 -0.000022269 0.000026748 -0.000170173 10 6 0.000288395 0.000082104 -0.000120839 11 6 0.000261371 -0.000498858 -0.000511632 12 14 -0.000854537 -0.007685757 -0.000323146 13 6 -0.000363884 0.000162658 -0.000130874 14 6 0.000010440 -0.000100320 -0.000525528 15 6 0.000606764 -0.000752359 0.001227570 16 6 0.000013857 -0.000026602 -0.000020776 17 1 -0.000173706 -0.000233630 -0.000205757 18 1 0.000005158 -0.000068547 -0.000007732 19 1 -0.000001212 0.000047525 -0.000003036 20 1 0.000450055 0.000284328 -0.000414235 21 1 0.000746128 -0.000180795 -0.000192267 22 1 -0.000075750 -0.000077466 -0.000034852 23 1 0.000338142 0.000035605 0.000104423 24 1 0.000135918 0.000085025 0.000208092 25 1 0.000078087 0.000097506 -0.000031380 26 1 -0.000071222 0.000009104 0.000102235 27 1 -0.000149269 -0.000001157 0.000020238 28 1 -0.000006254 -0.000000599 -0.000180394 29 1 0.000250048 0.000145648 0.000440615 30 1 -0.000044920 0.000160807 0.000140407 31 1 0.000029657 0.000035876 0.000133561 32 1 -0.000004220 -0.000296979 -0.000024451 33 1 0.000049522 -0.000115662 -0.000104064 34 1 0.000039495 -0.000118360 0.000038579 35 1 0.000045501 -0.000025723 -0.000060678 36 1 0.000000850 0.000218811 0.000074008 37 1 0.000064819 0.000393397 0.000117260 38 1 -0.000898227 -0.000236598 0.000523693 39 1 -0.000215144 0.000421850 -0.000325316 40 1 -0.000012453 0.000002071 0.000018508 41 1 0.000008704 -0.000015445 -0.000001976 42 1 -0.000004620 0.000007177 0.000001190 ------------------------------------------------------------------- Cartesian Forces: Max 0.012302549 RMS 0.001680123 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000734( 1) 3 N 2 0.000310( 2) 1 -0.001518( 42) 4 C 3 0.000810( 3) 2 0.000588( 43) 1 0.002744( 82) 0 5 C 4 0.000519( 4) 3 0.001076( 44) 2 0.000964( 83) 0 6 C 1 -0.000670( 5) 2 -0.002966( 45) 3 0.003462( 84) 0 7 C 6 -0.001368( 6) 1 0.001649( 46) 2 0.002105( 85) 0 8 Si 7 -0.000536( 7) 6 -0.001699( 47) 1 0.004285( 86) 0 9 C 8 -0.000211( 8) 7 -0.000893( 48) 6 0.001917( 87) 0 10 C 8 -0.000104( 9) 7 0.000507( 49) 6 -0.000274( 88) 0 11 C 8 0.000102( 10) 7 -0.001510( 50) 6 -0.000132( 89) 0 12 Si 7 -0.001472( 11) 6 -0.004277( 51) 1 0.023003( 90) 0 13 C 12 0.000157( 12) 7 -0.000512( 52) 6 -0.001122( 91) 0 14 C 12 -0.000048( 13) 7 0.000860( 53) 6 0.000760( 92) 0 15 C 12 -0.000006( 14) 7 -0.006767( 54) 6 0.003574( 93) 0 16 C 3 -0.000004( 15) 2 0.000046( 55) 1 0.000056( 94) 0 17 H 1 0.000253( 16) 2 0.000198( 56) 3 -0.000410( 95) 0 18 H 2 -0.000009( 17) 1 -0.000007( 57) 6 0.000118( 96) 0 19 H 4 -0.000003( 18) 3 0.000003( 58) 2 -0.000086( 97) 0 20 H 5 0.000582( 19) 4 0.000366( 59) 3 -0.000514( 98) 0 21 H 7 -0.000144( 20) 6 0.000482( 60) 1 -0.001479( 99) 0 22 H 9 -0.000006( 21) 8 0.000040( 61) 7 0.000221( 100) 0 23 H 9 0.000191( 22) 8 -0.000615( 62) 7 0.000020( 101) 0 24 H 9 -0.000129( 23) 8 0.000195( 63) 7 0.000393( 102) 0 25 H 10 0.000027( 24) 8 -0.000110( 64) 7 0.000221( 103) 0 26 H 10 0.000049( 25) 8 -0.000173( 65) 7 0.000150( 104) 0 27 H 10 -0.000114( 26) 8 0.000201( 66) 7 -0.000010( 105) 0 28 H 11 0.000050( 27) 8 0.000028( 67) 7 -0.000336( 106) 0 29 H 11 -0.000181( 28) 8 0.000545( 68) 7 -0.000785( 107) 0 30 H 11 0.000141( 29) 8 0.000068( 69) 7 -0.000309( 108) 0 31 H 13 -0.000033( 30) 12 -0.000273( 70) 7 -0.000072( 109) 0 32 H 13 -0.000243( 31) 12 0.000284( 71) 7 -0.000192( 110) 0 33 H 13 0.000090( 32) 12 0.000145( 72) 7 -0.000222( 111) 0 34 H 14 0.000024( 33) 12 0.000264( 73) 7 -0.000011( 112) 0 35 H 14 0.000011( 34) 12 0.000053( 74) 7 0.000145( 113) 0 36 H 14 0.000045( 35) 12 -0.000433( 75) 7 -0.000153( 114) 0 37 H 15 -0.000059( 36) 12 0.000846( 76) 7 -0.000037( 115) 0 38 H 15 0.000541( 37) 12 -0.001856( 77) 7 -0.000298( 116) 0 39 H 15 0.000534( 38) 12 -0.000158( 78) 7 0.000377( 117) 0 40 H 16 0.000017( 39) 3 0.000028( 79) 2 -0.000007( 118) 0 41 H 16 -0.000011( 40) 3 0.000003( 80) 2 -0.000026( 119) 0 42 H 16 -0.000008( 41) 3 0.000008( 81) 2 0.000002( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.023003142 RMS 0.002406552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 14 out of a maximum of 130 on scan point 8 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 13 14 Maximum step size ( 0.200) exceeded in linear search. -- Step size scaled by 0.702 Quartic linear search produced a step of 1.00000. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57675 -0.00073 0.00001 0.00000 0.00001 2.57676 r2 2.53941 0.00031 -0.00006 0.00000 -0.00006 2.53936 r3 2.53805 0.00081 0.00031 0.00000 0.00031 2.53835 r4 2.57868 0.00052 -0.00024 0.00000 -0.00024 2.57844 r5 2.65400 -0.00067 -0.00025 0.00000 -0.00025 2.65375 r6 2.87482 -0.00137 -0.00265 0.00000 -0.00265 2.87218 r7 3.72527 -0.00054 0.00031 0.00000 0.00031 3.72558 r8 3.57462 -0.00021 -0.00102 0.00000 -0.00102 3.57360 r9 3.55541 -0.00010 -0.00026 0.00000 -0.00026 3.55514 r10 3.55658 0.00010 0.00027 0.00000 0.00027 3.55684 r11 3.67447 -0.00147 -0.00144 0.00000 -0.00144 3.67303 r12 3.55477 0.00016 -0.00019 0.00000 -0.00019 3.55458 r13 3.57466 -0.00005 -0.00042 0.00000 -0.00042 3.57424 r14 3.57302 -0.00001 0.00128 0.00000 0.00128 3.57430 r15 2.82600 0.00000 -0.00008 0.00000 -0.00008 2.82593 r16 2.01125 0.00025 0.00027 0.00000 0.00027 2.01152 r17 2.01942 -0.00001 0.00000 0.00000 0.00000 2.01942 r18 2.02117 0.00000 0.00000 0.00000 0.00000 2.02117 r19 2.01022 0.00058 0.00047 0.00000 0.00047 2.01069 r20 2.07112 -0.00014 -0.00046 0.00000 -0.00046 2.07066 r21 2.05855 -0.00001 0.00001 0.00000 0.00001 2.05856 r22 2.05108 0.00019 0.00025 0.00000 0.00025 2.05133 r23 2.05510 -0.00013 -0.00028 0.00000 -0.00028 2.05482 r24 2.05701 0.00003 -0.00012 0.00000 -0.00012 2.05689 r25 2.05741 0.00005 -0.00010 0.00000 -0.00010 2.05731 r26 2.04743 -0.00011 0.00064 0.00000 0.00064 2.04807 r27 2.05642 0.00005 0.00011 0.00000 0.00011 2.05652 r28 2.05047 -0.00018 0.00016 0.00000 0.00016 2.05064 r29 2.05409 0.00014 -0.00052 0.00000 -0.00052 2.05357 r30 2.05788 -0.00003 -0.00003 0.00000 -0.00003 2.05785 r31 2.05050 -0.00024 0.00029 0.00000 0.00029 2.05079 r32 2.05392 0.00009 0.00000 0.00000 0.00000 2.05392 r33 2.05745 0.00002 0.00003 0.00000 0.00003 2.05748 r34 2.05718 0.00001 -0.00001 0.00000 -0.00001 2.05717 r35 2.05215 0.00005 0.00023 0.00000 0.00023 2.05238 r36 2.05811 -0.00006 -0.00025 0.00000 -0.00025 2.05786 r37 2.05140 0.00054 0.00016 0.00000 0.00016 2.05156 r38 2.05036 0.00053 0.00048 0.00000 0.00048 2.05084 r39 2.03643 0.00002 0.00002 0.00000 0.00002 2.03645 r40 2.03988 -0.00001 0.00001 0.00000 0.00001 2.03988 r41 2.03899 -0.00001 0.00000 0.00000 0.00000 2.03899 a1 2.11828 -0.00152 0.00005 0.00000 0.00005 2.11833 a2 2.08212 0.00059 0.00009 0.00000 0.00009 2.08220 a3 2.12189 0.00108 -0.00011 0.00000 -0.00011 2.12178 a4 2.11838 -0.00297 -0.00016 0.00000 -0.00016 2.11823 a5 2.11362 0.00165 0.00092 0.00000 0.00092 2.11455 a6 2.00686 -0.00170 -0.00477 0.00000 -0.00477 2.00209 a7 2.00705 -0.00089 -0.00295 0.00000 -0.00295 2.00409 a8 1.86750 0.00051 -0.00136 0.00000 -0.00136 1.86614 a9 1.94284 -0.00151 0.00129 0.00000 0.00129 1.94414 a10 2.02531 -0.00428 -0.00107 0.00000 -0.00107 2.02423 a11 1.92797 -0.00051 -0.00046 0.00000 -0.00046 1.92752 a12 1.88393 0.00086 -0.00324 0.00000 -0.00324 1.88069 a13 1.98550 -0.00677 -0.00165 0.00000 -0.00165 1.98385 a14 2.11171 0.00005 0.00000 0.00000 0.00000 2.11171 a15 2.06133 0.00020 0.00026 0.00000 0.00026 2.06159 a16 2.12436 -0.00001 -0.00010 0.00000 -0.00010 2.12427 a17 2.03767 0.00000 -0.00009 0.00000 -0.00009 2.03758 a18 2.05093 0.00037 0.00022 0.00000 0.00022 2.05115 a19 1.84973 0.00048 0.00337 0.00000 0.00337 1.85310 a20 1.85577 0.00004 0.00095 0.00000 0.00095 1.85672 a21 1.99966 -0.00062 -0.00136 0.00000 -0.00136 1.99830 a22 1.97925 0.00020 0.00091 0.00000 0.00091 1.98016 a23 1.90571 -0.00011 0.00205 0.00000 0.00205 1.90776 a24 1.94116 -0.00017 0.00121 0.00000 0.00121 1.94237 a25 1.99233 0.00020 -0.00360 0.00000 -0.00360 1.98872 a26 1.89819 0.00003 -0.00121 0.00000 -0.00121 1.89698 a27 1.98015 0.00055 0.00065 0.00000 0.00065 1.98080 a28 1.95899 0.00007 0.00089 0.00000 0.00089 1.95988 a29 1.88659 -0.00027 0.00177 0.00000 0.00177 1.88836 a30 1.98959 0.00028 -0.00059 0.00000 -0.00059 1.98900 a31 1.95988 0.00015 -0.00105 0.00000 -0.00105 1.95883 a32 1.90873 0.00026 0.00182 0.00000 0.00182 1.91055 a33 1.92604 0.00005 -0.00129 0.00000 -0.00129 1.92475 a34 2.01604 -0.00043 -0.00066 0.00000 -0.00066 2.01538 a35 1.89820 0.00085 0.00407 0.00000 0.00407 1.90227 a36 2.02155 -0.00186 -0.00089 0.00000 -0.00089 2.02066 a37 1.93031 -0.00016 -0.00416 0.00000 -0.00416 1.92615 a38 1.89872 0.00003 0.00001 0.00000 0.00001 1.89873 a39 1.90372 0.00000 -0.00012 0.00000 -0.00012 1.90360 a40 1.90211 0.00001 0.00016 0.00000 0.00016 1.90226 d1 -0.00576 0.00274 -0.00002 0.00000 -0.00002 -0.00578 d2 0.00161 0.00096 -0.00005 0.00000 -0.00005 0.00157 d3 0.01603 0.00346 0.00013 0.00000 0.00013 0.01616 d4 3.17182 0.00210 0.00293 0.00000 0.00293 3.17475 d6 5.80897 0.00192 0.00169 0.00000 0.00169 5.81065 d7 3.76535 -0.00027 -0.00230 0.00000 -0.00230 3.76305 d8 1.62881 -0.00013 -0.00086 0.00000 -0.00086 1.62795 d10 3.10083 -0.00112 0.00796 0.00000 0.00796 3.10879 d11 1.08655 0.00076 0.00831 0.00000 0.00831 1.09486 d12 5.23468 0.00357 0.01192 0.00000 0.01192 5.24661 d13 3.12304 0.00006 -0.00068 0.00000 -0.00068 3.12236 d14 3.12831 -0.00041 -0.00043 0.00000 -0.00043 3.12788 d15 3.15242 0.00012 0.00085 0.00000 0.00085 3.15327 d16 3.14340 -0.00009 -0.00018 0.00000 -0.00018 3.14322 d17 3.14354 -0.00051 -0.00061 0.00000 -0.00061 3.14293 d18 5.19011 -0.00148 0.00258 0.00000 0.00258 5.19269 d19 3.09151 0.00022 -0.01364 0.00000 -0.01364 3.07787 d20 1.03782 0.00002 -0.01323 0.00000 -0.01323 1.02459 d21 5.12389 0.00039 -0.01106 0.00000 -0.01106 5.11283 d22 3.06398 0.00022 -0.00624 0.00000 -0.00624 3.05774 d23 1.00740 0.00015 -0.00883 0.00000 -0.00883 0.99857 d24 5.15939 -0.00001 -0.00674 0.00000 -0.00674 5.15265 d25 3.29866 -0.00034 -0.01663 0.00000 -0.01663 3.28203 d26 1.22333 -0.00079 -0.01618 0.00000 -0.01618 1.20715 d27 5.36504 -0.00031 -0.01777 0.00000 -0.01777 5.34726 d28 3.28323 -0.00007 0.01131 0.00000 0.01131 3.29454 d29 1.20988 -0.00019 0.00994 0.00000 0.00994 1.21982 d30 5.33897 -0.00022 0.01178 0.00000 0.01178 5.35075 d31 3.05167 -0.00001 0.02286 0.00000 0.02286 3.07453 d32 1.00256 0.00014 0.02224 0.00000 0.02224 1.02480 d33 5.16022 -0.00015 0.02481 0.00000 0.02481 5.18504 d34 2.51343 -0.00004 -0.10721 0.00000 -0.10721 2.40622 d35 0.40116 -0.00030 -0.11217 0.00000 -0.11217 0.28899 d36 4.55626 0.00038 -0.10724 0.00000 -0.10724 4.44902 d37 0.16542 -0.00001 0.01661 0.00000 0.01661 0.18203 d38 4.35722 -0.00003 0.01639 0.00000 0.01639 4.37361 d39 2.24819 0.00000 0.01646 0.00000 0.01646 2.26465 d5 7.13805 0.00429 0.00054 0.00000 0.00054 7.13859 d9 3.14159 0.02300 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.006767 0.002500 NO RMS Force 0.001180 0.001667 YES Maximum Displacement 0.112165 0.010000 NO RMS Displacement 0.018334 0.006667 NO Predicted change in Energy=-4.579384D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.363564( 1) 3 3 N 2 1.343770( 2) 1 121.371( 42) 4 4 C 3 1.343239( 3) 2 119.301( 43) 1 -0.331( 82) 0 5 5 C 4 1.364450( 4) 3 121.569( 44) 2 0.090( 83) 0 6 6 C 1 1.404307( 5) 2 121.366( 45) 3 0.926( 84) 0 7 7 C 6 1.519891( 6) 1 121.155( 46) 2 181.900( 85) 0 8 8 Si 7 1.971490( 7) 6 114.711( 47) 1 409.011( 86) 0 9 9 C 8 1.891068( 8) 7 114.826( 48) 6 332.926( 87) 0 10 10 C 8 1.881302( 9) 7 106.922( 49) 6 215.607( 88) 0 11 11 C 8 1.882200( 10) 7 111.391( 50) 6 93.275( 89) 0 12 12 Si 7 1.943681( 11) 6 115.980( 51) 1 180.000( 90) 0 13 13 C 12 1.881003( 12) 7 110.438( 52) 6 178.121( 91) 0 14 14 C 12 1.891404( 13) 7 107.756( 53) 6 62.731( 92) 0 15 15 C 12 1.891437( 14) 7 113.666( 54) 6 300.608( 93) 0 16 16 C 3 1.495416( 15) 2 120.992( 55) 1 178.898( 94) 0 17 17 H 1 1.064452( 16) 2 118.121( 56) 3 179.214( 95) 0 18 18 H 2 1.068631( 17) 1 121.711( 57) 6 180.669( 96) 0 19 19 H 4 1.069555( 18) 3 116.745( 58) 2 180.093( 97) 0 20 20 H 5 1.064014( 19) 4 117.522( 59) 3 180.076( 98) 0 21 21 H 7 1.095744( 20) 6 106.175( 60) 1 297.519( 99) 0 22 22 H 9 1.089344( 21) 8 106.382( 61) 7 176.349(100) 0 23 23 H 9 1.085519( 22) 8 114.494( 62) 7 58.705(101) 0 24 24 H 9 1.087366( 23) 8 113.455( 63) 7 292.943(102) 0 25 25 H 10 1.088460( 24) 8 109.306( 64) 7 175.196(103) 0 26 26 H 10 1.088680( 25) 8 111.289( 65) 7 57.214(104) 0 27 27 H 10 1.083791( 26) 8 113.945( 66) 7 295.225(105) 0 28 28 H 11 1.088265( 27) 8 108.689( 67) 7 188.046(106) 0 29 29 H 11 1.085150( 28) 8 113.491( 68) 7 69.165(107) 0 30 30 H 11 1.086704( 29) 8 112.293( 69) 7 306.376(108) 0 31 31 H 13 1.088966( 30) 12 108.195( 70) 7 188.763(109) 0 32 32 H 13 1.085232( 31) 12 113.961( 71) 7 69.890(110) 0 33 33 H 13 1.086888( 32) 12 112.233( 72) 7 306.575(111) 0 34 34 H 14 1.088769( 33) 12 109.466( 73) 7 176.158(112) 0 35 35 H 14 1.088610( 34) 12 110.280( 74) 7 58.717(113) 0 36 36 H 14 1.086070( 35) 12 115.473( 75) 7 297.081(114) 0 37 37 H 15 1.088971( 36) 12 108.992( 76) 7 137.866(115) 0 38 38 H 15 1.085637( 37) 12 115.775( 77) 7 16.558(116) 0 39 39 H 15 1.085259( 38) 12 110.360( 78) 7 254.910(117) 0 40 40 H 16 1.077644( 39) 3 108.789( 79) 2 10.429(118) 0 41 41 H 16 1.079460( 40) 3 109.068( 80) 2 250.590(119) 0 42 42 H 16 1.078986( 41) 3 108.992( 81) 2 129.755(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.363564 3 7 0 1.147326 0.000000 2.063106 4 6 0 2.318400 -0.006775 1.405208 5 6 0 2.371771 -0.011850 0.041811 6 6 0 1.198931 -0.019377 -0.730936 7 6 0 1.194403 0.023820 -2.250206 8 14 0 0.063052 1.436946 -3.031160 9 6 0 -1.397582 1.970094 -1.954851 10 6 0 -0.683056 0.732219 -4.607859 11 6 0 1.053526 3.001674 -3.367708 12 14 0 2.938150 -0.010174 -3.108163 13 6 0 2.749517 -0.008706 -4.979683 14 6 0 3.765672 -1.652972 -2.667901 15 6 0 4.057632 1.430705 -2.610003 16 6 0 1.137554 0.024657 3.558286 17 1 0 -0.938712 -0.012871 -0.501708 18 1 0 -0.909082 0.004074 1.925281 19 1 0 3.205846 -0.008053 2.002189 20 1 0 3.333869 -0.018366 -0.412557 21 1 0 0.676348 -0.883715 -2.579835 22 1 0 -1.883580 2.790793 -2.481092 23 1 0 -1.120818 2.346981 -0.975204 24 1 0 -2.150894 1.195469 -1.833020 25 1 0 -1.383640 1.451886 -5.027390 26 1 0 -1.244364 -0.178666 -4.406751 27 1 0 0.046392 0.506375 -5.376950 28 1 0 0.366360 3.793151 -3.660433 29 1 0 1.773211 2.893309 -4.172607 30 1 0 1.586015 3.349956 -2.486754 31 1 0 3.729533 -0.185399 -5.420357 32 1 0 2.383770 0.929182 -5.385052 33 1 0 2.096599 -0.804833 -5.327830 34 1 0 4.717768 -1.731099 -3.190230 35 1 0 3.150515 -2.486743 -3.001787 36 1 0 3.967259 -1.806168 -1.611756 37 1 0 5.067403 1.055905 -2.449552 38 1 0 3.763116 1.969736 -1.714841 39 1 0 4.116128 2.158501 -3.412921 40 1 0 0.130147 -0.144333 3.901638 41 1 0 1.483916 0.989177 3.897353 42 1 0 1.779814 -0.760228 3.926618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363564 0.000000 3 N 2.360670 1.343770 0.000000 4 C 2.711021 2.318784 1.343239 0.000000 5 C 2.372169 2.715229 2.363268 1.364450 0.000000 6 C 1.404307 2.413449 2.794585 2.411738 1.404546 7 C 2.547664 3.806113 4.313634 3.824442 2.576977 8 Si 3.355103 4.624109 5.402962 5.181919 4.107596 9 C 3.107402 4.104434 5.147990 5.385771 4.703487 10 C 4.715408 6.054799 6.956163 6.761052 5.612935 11 C 4.632647 5.701306 6.205851 5.781989 4.737501 12 Si 4.277091 5.350623 5.472583 4.555723 3.200488 13 C 5.688335 6.913515 7.222739 6.399429 5.035683 14 C 4.902071 5.758933 5.654244 4.625449 3.461038 15 C 5.032237 5.856665 5.688123 4.605778 3.457631 16 C 3.735778 2.472134 1.495416 2.455837 3.726959 17 H 1.064452 2.088202 3.306054 3.774275 3.354805 18 H 2.129120 1.068631 2.061025 3.269133 3.783082 19 H 3.779719 3.268846 2.059437 1.069555 2.130440 20 H 3.359349 3.777516 3.303061 2.082206 1.064014 21 H 2.809617 4.097413 4.749702 4.398401 3.241549 22 H 4.182370 5.110556 6.133894 6.370742 5.685760 23 H 2.777692 3.497768 4.459161 4.799453 4.335502 24 H 3.068461 4.034060 5.242824 5.648549 5.042530 25 H 5.412678 6.698263 7.667392 7.563803 6.476298 26 H 4.582556 5.905666 6.900083 6.819216 5.735327 27 H 5.400941 6.759667 7.538097 7.170984 5.919369 28 H 5.284032 6.305772 6.910630 6.626509 5.675061 29 H 5.378305 6.493435 6.902686 6.310288 5.153595 30 H 4.463362 5.344399 5.667088 5.191474 4.279346 31 H 6.582102 7.743731 7.918610 6.972198 5.631068 32 H 5.961923 7.217309 7.607051 6.854774 5.507861 33 H 5.781804 7.058203 7.494985 6.783796 5.434850 34 H 5.952445 6.781672 6.583486 5.463360 4.348058 35 H 5.012021 5.930086 5.987469 5.124866 3.999378 36 H 4.647488 5.277681 4.971808 3.880544 2.915381 37 H 5.726588 6.429102 6.070092 4.852368 3.822750 38 H 4.580566 5.245711 4.999510 3.965918 2.991380 39 H 5.766253 6.664567 6.592403 5.579840 4.437159 40 H 3.906476 2.545505 2.106108 3.322581 4.465501 41 H 4.286005 3.098479 2.110978 2.810529 4.081120 42 H 4.377672 3.211687 2.109660 2.686126 4.000275 6 7 8 9 10 6 C 0.000000 7 C 1.519891 0.000000 8 Si 2.949937 1.971490 0.000000 9 C 3.492540 3.254782 1.891068 0.000000 10 C 4.374620 3.095999 1.881302 3.013524 0.000000 11 C 4.012537 3.183751 1.882200 3.011354 3.115143 12 Si 2.945535 1.943681 3.219670 4.904096 3.989156 13 C 4.522862 3.141573 3.619910 5.501244 3.531257 14 C 3.606748 3.097987 4.836212 6.347774 5.407749 15 C 3.715616 3.210429 4.016725 5.520826 5.191669 16 C 4.289887 5.808771 6.824215 6.372309 8.396498 17 H 2.149908 2.758400 3.082795 2.500867 4.181027 18 H 3.391129 4.675439 5.250188 4.377133 6.577476 19 H 3.390842 4.704230 6.107354 6.384574 7.704823 20 H 2.158548 2.820647 4.435455 5.359037 5.856588 21 H 2.106799 1.095744 2.442395 3.582739 2.927815 22 H 4.523491 4.145290 2.434101 1.089344 3.194075 23 H 3.322732 3.518943 2.540997 1.085519 3.999409 24 H 3.729847 3.569008 2.528913 1.087366 3.173149 25 H 5.224347 4.049498 2.465375 3.115964 1.088460 26 H 4.416637 3.261790 2.492346 3.263810 1.088680 27 H 4.815622 3.365609 2.523682 3.992279 1.083791 28 H 4.879600 4.108803 2.457577 3.056803 3.371675 29 H 4.545177 3.502087 2.519631 3.978027 3.300455 30 H 3.819049 3.357455 2.505076 3.329984 4.062058 31 H 5.331246 4.064544 4.667265 6.553106 4.579642 32 H 4.895345 3.472972 3.344304 5.210413 3.169897 33 H 4.749125 3.312460 3.799419 5.593434 3.256896 34 H 4.621724 4.046910 5.632778 7.254136 6.102991 35 H 3.879864 3.270194 4.992857 6.453267 5.257133 36 H 3.410588 3.383076 5.270231 6.569581 6.086499 37 H 4.367488 4.013111 5.052424 6.548015 6.150678 38 H 3.391119 3.266725 3.963210 5.166276 5.446966 39 H 4.521752 3.800691 4.134467 5.706354 5.147264 40 H 4.755908 6.245487 7.111163 6.411180 8.593089 41 H 4.745467 6.229624 7.086864 6.596478 8.780685 42 H 4.751746 6.253846 7.495700 7.220954 9.007242 11 12 13 14 15 11 C 0.000000 12 Si 3.562358 0.000000 13 C 3.812772 1.881003 0.000000 14 C 5.432421 1.891404 3.013390 0.000000 15 C 3.473717 1.891437 3.065689 3.098009 0.000000 16 C 7.539170 6.905426 8.688869 6.963250 6.967899 17 H 4.611990 4.671581 5.801319 5.432638 5.611797 18 H 6.391649 6.335373 7.814348 6.759915 6.875487 19 H 6.521252 5.117359 6.996769 4.982862 4.905903 20 H 4.801408 2.724509 4.604367 2.818682 2.729910 21 H 3.982368 2.481522 3.289823 3.184875 4.097625 22 H 3.075248 5.611391 5.962024 7.189993 6.096265 23 H 3.298556 5.155668 6.046867 6.537785 5.507129 24 H 3.985718 5.383115 5.946894 6.619395 6.261376 25 H 3.331091 4.949638 4.383901 6.459315 5.954129 26 H 4.058876 4.382710 4.038344 5.504329 5.824907 27 H 3.358257 3.711669 2.780290 5.082792 4.959882 28 H 1.088265 4.624325 4.676962 6.496207 4.506666 29 H 1.085150 3.304593 3.166422 5.186782 3.130418 30 H 1.086704 3.674900 4.341548 5.460130 3.131710 31 H 4.640239 2.450150 1.088966 3.119470 3.258456 32 H 3.183465 2.524668 1.085232 3.995007 3.279365 33 H 4.406765 2.503320 1.086888 3.252747 4.028630 34 H 5.988096 2.476965 3.169036 1.088769 3.281684 35 H 5.886763 2.487933 3.195863 1.088610 4.040143 36 H 5.889699 2.554192 4.007081 1.086070 3.388512 37 H 4.554144 2.470629 3.592708 3.013336 1.088971 38 H 3.337475 2.557725 3.949785 3.745978 1.085637 39 H 3.176872 2.486697 3.003191 3.899385 1.085259 40 H 7.974546 7.552496 9.260527 7.658452 7.765781 41 H 7.550927 7.224317 9.022155 7.435720 7.011750 42 H 8.239332 7.168854 8.990400 6.944660 7.260582 16 17 18 19 20 16 C 0.000000 17 H 4.560246 0.000000 18 H 2.618367 2.427229 0.000000 19 H 2.588502 4.842199 4.115664 0.000000 20 H 4.537979 4.273515 4.844442 2.418160 0.000000 21 H 6.222089 2.772256 4.857760 5.306608 3.536713 22 H 7.297455 3.559673 5.303921 7.337275 6.276304 23 H 5.571890 2.413765 3.734549 5.755960 5.075005 24 H 6.422684 2.168378 4.133564 6.697160 5.794285 25 H 9.061305 4.777580 7.117654 8.521138 6.761155 26 H 8.316050 3.920493 6.343535 7.804357 6.077788 27 H 9.014496 5.000803 7.381586 8.043537 5.977295 28 H 8.179621 5.115327 6.869066 7.387633 5.820865 29 H 8.270425 5.410721 7.261309 6.971259 5.005145 30 H 6.913845 4.650082 6.073425 5.835297 4.324683 31 H 9.347648 6.783465 8.689710 7.443111 5.026183 32 H 9.074939 5.981087 8.070915 7.491699 5.150363 33 H 8.976129 5.756020 7.892786 7.456170 5.129257 34 H 7.838564 6.494322 7.800046 5.675915 3.544587 35 H 7.307099 5.393719 6.852772 5.584509 3.581985 36 H 6.171588 5.340101 6.290176 4.107745 2.243992 37 H 7.252676 6.403889 7.480901 4.941194 2.882454 38 H 6.203450 5.244961 6.240493 4.247178 2.415108 39 H 7.875464 6.224262 7.641381 5.903049 3.788518 40 H 1.077644 4.533123 2.237858 3.617514 5.375127 41 H 1.079460 5.121032 3.253604 2.747937 4.797165 42 H 1.078986 5.249667 3.437974 2.510530 4.668392 21 22 23 24 25 21 H 0.000000 22 H 4.479397 0.000000 23 H 4.030142 1.745416 0.000000 24 H 3.588041 1.742559 1.767169 0.000000 25 H 3.960948 2.919973 4.158183 3.295213 0.000000 26 H 2.742964 3.596449 4.262590 3.055181 1.750226 27 H 3.186385 4.162853 4.911780 4.226388 1.749621 28 H 4.810080 2.730897 3.393165 4.052649 3.226855 29 H 4.243340 4.030366 4.347099 4.873902 3.574082 30 H 4.331297 3.514368 3.258480 4.362759 4.344692 31 H 4.228256 7.000288 7.049699 7.025326 5.383277 32 H 3.751150 5.487153 5.808533 5.766369 3.820277 33 H 3.094319 6.072419 6.263470 5.852871 4.158739 34 H 4.174172 8.032943 7.458295 7.588500 7.122761 35 H 2.978127 7.312019 6.761376 6.559697 6.338330 36 H 3.552209 7.491336 6.598665 6.818400 7.135376 37 H 4.802130 7.164286 6.491121 7.245922 6.958304 38 H 4.291682 5.757295 4.954007 5.965649 6.142495 39 H 4.667033 6.104474 5.779585 6.534454 5.775229 40 H 6.546337 7.308168 5.617397 6.315420 9.196033 41 H 6.790719 7.434408 5.689471 6.789078 9.385522 42 H 6.600516 8.190785 6.488163 7.242144 9.750649 26 27 28 29 30 26 H 0.000000 27 H 1.754030 0.000000 28 H 4.350489 3.721788 0.000000 29 H 4.312495 3.182734 1.746788 0.000000 30 H 4.914124 4.337007 1.749715 1.756607 0.000000 31 H 5.076131 3.747795 5.498830 3.855194 5.069461 32 H 3.917622 2.375325 3.904686 2.387593 3.859623 33 H 3.521720 2.434139 5.188005 3.887849 5.059119 34 H 6.279888 5.622258 7.047920 5.569616 6.009981 35 H 5.159080 4.922981 6.900899 5.675627 6.064650 36 H 6.133660 5.907431 6.965338 5.784193 5.746440 37 H 6.722588 5.837996 5.573020 4.146886 4.169427 38 H 6.077571 5.419087 4.318347 3.294437 2.690841 39 H 5.931689 4.811412 4.098061 2.570277 2.945985 40 H 8.421389 9.301755 8.529039 8.781820 7.425710 41 H 8.818476 9.397461 8.138264 8.296605 6.807388 42 H 8.884194 9.548058 8.960718 8.885145 7.619876 31 32 33 34 35 31 H 0.000000 32 H 1.747746 0.000000 33 H 1.748924 1.758565 0.000000 34 H 2.887778 4.164358 3.506825 0.000000 35 H 3.388352 4.235138 3.057783 1.750083 0.000000 36 H 4.145944 4.922128 4.279164 1.749422 1.749982 37 H 3.486605 3.979335 4.535692 2.904864 4.065682 38 H 4.286792 4.056574 4.850691 4.096866 4.678858 39 H 3.110164 2.898550 4.065307 3.942150 4.762324 40 H 9.992841 9.616334 9.459719 8.594108 7.890931 41 H 9.656198 9.326113 9.417954 8.251759 7.903019 42 H 9.565447 9.482935 9.259975 7.760392 7.270658 36 37 38 39 40 36 H 0.000000 37 H 3.178628 0.000000 38 H 3.782824 1.753868 0.000000 39 H 4.357173 1.746059 1.744627 0.000000 40 H 6.919729 8.133553 7.015169 8.642562 0.000000 41 H 6.658170 7.288966 6.136202 7.857224 1.765661 42 H 6.045866 7.400143 6.573603 8.236879 1.761066 41 42 41 H 0.000000 42 H 1.774494 0.000000 Interatomic angles: C1-C2-N3=121.3713 C2-N3-C4=119.3015 N3-C4-C5=121.5691 C2-C1-C6=121.3655 C1-C6-C7=121.1545 C6-C7-Si8=114.7111 C7-Si8-C9=114.8261 C7-Si8-C10=106.9221 C9-Si8-C10=106.0389 C7-Si8-C11=111.3909 C9-Si8-C11=105.8933 C10-Si8-C11=111.7314 C6-C7-Si12=115.9801 Si8-C7-Si12=110.641 C7-Si12-C13=110.4385 C7-Si12-C14=107.7555 C13-Si12-C14=106.0305 C7-Si12-C15=113.6661 C13-Si12-C15=108.7118 C14-Si12-C15=109.9623 C2-N3-C16=120.9921 C4-N3-C16=119.702 C2-C1-H17=118.1207 C6-C1-H17=120.4915 C1-C2-H18=121.7115 N3-C2-H18=116.9168 N3-C4-H19=116.7446 C5-C4-H19=121.6863 C4-C5-H20=117.5223 C6-C7-H21=106.1751 Si8-C7-H21=101.7234 Si12-C7-H21=106.0742 Si8-C9-H22=106.3823 Si8-C9-H23=114.4942 H22-C9-H23=106.7466 Si8-C9-H24=113.4547 H22-C9-H24=106.3647 H23-C9-H24=108.8357 Si8-C10-H25=109.3064 Si8-C10-H26=111.2894 H25-C10-H26=107.0104 Si8-C10-H27=113.9455 H25-C10-H27=107.3057 H26-C10-H27=107.6831 Si8-C11-H28=108.6888 Si8-C11-H29=113.4915 H28-C11-H29=106.9709 Si8-C11-H30=112.2928 H28-C11-H30=107.1197 H29-C11-H30=107.9587 Si12-C13-H31=108.1952 Si12-C13-H32=113.9614 H31-C13-H32=107. Si12-C13-H33=112.2328 H31-C13-H33=106.9865 H32-C13-H33=108.1152 Si12-C14-H34=109.4662 Si12-C14-H35=110.2799 H34-C14-H35=106.9808 Si12-C14-H36=115.4726 H34-C14-H36=107.103 H35-C14-H36=107.1641 Si12-C15-H37=108.992 Si12-C15-H38=115.7751 H37-C15-H38=107.5148 Si12-C15-H39=110.36 H37-C15-H39=106.8485 H38-C15-H39=106.959 N3-C16-H40=108.7892 N3-C16-H41=109.0682 H40-C16-H41=109.8764 N3-C16-H42=108.9917 H40-C16-H42=109.4882 H41-C16-H42=110.5945 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.765978 1.035153 -0.752894 2 6 0 -3.112292 0.997860 -0.539934 3 7 0 -3.702415 -0.071019 0.021285 4 6 0 -2.951083 -1.127230 0.373719 5 6 0 -1.600926 -1.140816 0.177213 6 6 0 -0.941755 -0.049621 -0.412308 7 6 0 0.563607 0.013465 -0.612244 8 14 0 1.422217 1.638932 0.100089 9 6 0 0.301932 3.160569 0.175710 10 6 0 2.820460 2.080958 -1.078396 11 6 0 2.048065 1.371917 1.854995 12 14 0 1.559069 -1.572200 -0.090115 13 6 0 3.390573 -1.347833 -0.455386 14 6 0 0.979863 -3.002834 -1.183376 15 6 0 1.355713 -2.029945 1.733795 16 6 0 -5.176281 -0.093043 0.273285 17 1 0 -1.354601 1.902568 -1.212696 18 1 0 -3.746052 1.815903 -0.806630 19 1 0 -3.462892 -1.956041 0.815389 20 1 0 -1.068833 -2.011286 0.479347 21 1 0 0.723750 0.131069 -1.689824 22 1 0 0.887348 3.950069 0.645442 23 1 0 -0.591268 3.032299 0.779111 24 1 0 0.013264 3.534588 -0.803649 25 1 0 3.268358 3.023196 -0.768043 26 1 0 2.452346 2.222272 -2.093160 27 1 0 3.613924 1.343650 -1.115725 28 1 0 2.381425 2.327324 2.255482 29 1 0 2.891549 0.691822 1.914637 30 1 0 1.270947 1.000854 2.517810 31 1 0 3.888233 -2.303592 -0.298197 32 1 0 3.882671 -0.624478 0.186740 33 1 0 3.571898 -1.061474 -1.488075 34 1 0 1.568720 -3.891126 -0.960658 35 1 0 1.145443 -2.766570 -2.233058 36 1 0 -0.065492 -3.277844 -1.077777 37 1 0 1.236284 -3.109133 1.817148 38 1 0 0.517277 -1.567926 2.245823 39 1 0 2.249760 -1.768470 2.290659 40 1 0 -5.625922 0.751253 -0.223005 41 1 0 -5.353263 -0.030870 1.336321 42 1 0 -5.587356 -1.006777 -0.127112 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5662299 0.3030107 0.2308036 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1422.6247149220 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.66101487 A.U. after 10 cycles Convg = 0.7760D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000596537 -0.010502556 0.000021554 2 6 -0.000085193 -0.000007148 -0.000227964 3 7 0.000258646 -0.000033943 0.000028037 4 6 -0.000044669 0.000070968 0.000047102 5 6 0.000155124 0.000189431 -0.000111896 6 6 0.001274519 0.012235292 0.000158808 7 6 -0.001022712 0.006001832 -0.000180315 8 14 0.000122097 0.000125848 0.000627193 9 6 -0.000192052 0.000401108 -0.000105134 10 6 0.000404096 0.000078195 -0.000199008 11 6 0.000246367 -0.000685808 -0.000711379 12 14 -0.001162091 -0.007752996 -0.000398826 13 6 -0.000517881 0.000128820 -0.000158697 14 6 0.000067421 -0.000144022 -0.000627698 15 6 0.000507777 -0.000724179 0.001487759 16 6 -0.000047865 0.000024462 -0.000016892 17 1 0.000003777 -0.000346799 -0.000035479 18 1 0.000002831 -0.000033159 0.000016067 19 1 -0.000006324 0.000043031 -0.000017865 20 1 0.000370845 0.000286751 -0.000324395 21 1 0.000698898 -0.000343961 -0.000004511 22 1 -0.000160189 -0.000168774 -0.000066082 23 1 0.000297081 0.000176223 -0.000121647 24 1 0.000041303 0.000031979 0.000072335 25 1 0.000093757 0.000116501 -0.000020069 26 1 -0.000106000 0.000018036 0.000128255 27 1 -0.000331350 0.000069498 0.000055379 28 1 0.000030613 0.000035157 -0.000219860 29 1 0.000356066 0.000136389 0.000514972 30 1 0.000088549 0.000123868 0.000313300 31 1 0.000046886 0.000067108 0.000195390 32 1 0.000005691 -0.000323191 -0.000001218 33 1 0.000123281 -0.000139147 -0.000167096 34 1 0.000038145 -0.000151687 0.000028363 35 1 0.000072441 -0.000038342 -0.000087913 36 1 0.000001902 0.000303205 0.000054970 37 1 0.000177832 0.000557597 0.000138649 38 1 -0.000987296 -0.000351557 0.000363723 39 1 -0.000211573 0.000528117 -0.000469890 40 1 -0.000017098 -0.000009330 0.000027739 41 1 0.000022704 -0.000012365 0.000023810 42 1 -0.000019818 0.000019549 -0.000029572 ------------------------------------------------------------------- Cartesian Forces: Max 0.012235292 RMS 0.001716039 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000586( 1) 3 N 2 0.000379( 2) 1 -0.000879( 42) 4 C 3 0.000610( 3) 2 0.000710( 43) 1 0.002876( 82) 0 5 C 4 0.000455( 4) 3 0.001036( 44) 2 0.001013( 83) 0 6 C 1 -0.000451( 5) 2 -0.002357( 45) 3 0.003793( 84) 0 7 C 6 -0.000492( 6) 1 0.002234( 46) 2 0.002255( 85) 0 8 Si 7 -0.000289( 7) 6 0.001981( 47) 1 0.007669( 86) 0 9 C 8 0.000009( 8) 7 0.001355( 48) 6 0.001591( 87) 0 10 C 8 -0.000100( 9) 7 0.001128( 49) 6 -0.000004( 88) 0 11 C 8 0.000074( 10) 7 -0.002911( 50) 6 0.000060( 89) 0 12 Si 7 -0.001666( 11) 6 -0.002706( 51) 1 0.021091( 90) 0 13 C 12 0.000165( 12) 7 -0.000449( 52) 6 -0.001299( 91) 0 14 C 12 -0.000042( 13) 7 0.001333( 53) 6 0.000947( 92) 0 15 C 12 0.000104( 14) 7 -0.007674( 54) 6 0.002722( 93) 0 16 C 3 0.000006( 15) 2 -0.000112( 55) 1 -0.000007( 94) 0 17 H 1 0.000018( 16) 2 0.000062( 56) 3 -0.000615( 95) 0 18 H 2 0.000006( 17) 1 0.000031( 57) 6 0.000057( 96) 0 19 H 4 -0.000015( 18) 3 0.000022( 58) 2 -0.000078( 97) 0 20 H 5 0.000472( 19) 4 0.000271( 59) 3 -0.000517( 98) 0 21 H 7 -0.000044( 20) 6 0.000011( 60) 1 -0.001547( 99) 0 22 H 9 -0.000024( 21) 8 0.000097( 61) 7 0.000466( 100) 0 23 H 9 0.000027( 22) 8 -0.000587( 62) 7 0.000424( 101) 0 24 H 9 -0.000043( 23) 8 0.000080( 63) 7 0.000128( 102) 0 25 H 10 0.000024( 24) 8 -0.000157( 64) 7 0.000248( 103) 0 26 H 10 0.000063( 25) 8 -0.000210( 65) 7 0.000223( 104) 0 27 H 10 -0.000277( 26) 8 0.000384( 66) 7 -0.000144( 105) 0 28 H 11 0.000065( 27) 8 0.000138( 67) 7 -0.000398( 106) 0 29 H 11 -0.000159( 28) 8 0.000609( 68) 7 -0.001025( 107) 0 30 H 11 0.000337( 29) 8 -0.000076( 69) 7 -0.000151( 108) 0 31 H 13 -0.000048( 30) 12 -0.000399( 70) 7 -0.000139( 109) 0 32 H 13 -0.000281( 31) 12 0.000257( 71) 7 -0.000187( 110) 0 33 H 13 0.000081( 32) 12 0.000273( 72) 7 -0.000372( 111) 0 34 H 14 0.000031( 33) 12 0.000316( 73) 7 -0.000053( 112) 0 35 H 14 0.000015( 34) 12 0.000086( 74) 7 0.000215( 113) 0 36 H 14 0.000011( 35) 12 -0.000579( 75) 7 -0.000230( 114) 0 37 H 15 -0.000007( 36) 12 0.001238( 76) 7 -0.000005( 115) 0 38 H 15 0.000393( 37) 12 -0.002113( 77) 7 -0.000230( 116) 0 39 H 15 0.000690( 38) 12 -0.000190( 78) 7 0.000468( 117) 0 40 H 16 0.000026( 39) 3 0.000041( 79) 2 0.000013( 118) 0 41 H 16 0.000004( 40) 3 0.000048( 80) 2 -0.000050( 119) 0 42 H 16 -0.000036( 41) 3 -0.000037( 81) 2 -0.000006( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.021091009 RMS 0.002345850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 15 out of a maximum of 130 on scan point 8 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 14 15 Eigenvalues --- -0.00063 0.00021 0.00174 0.00281 0.00599 Eigenvalues --- 0.00730 0.00983 0.02315 0.03588 0.04065 Eigenvalues --- 0.04665 0.06765 0.07558 0.07680 0.07774 Eigenvalues --- 0.07888 0.07999 0.08083 0.08180 0.08278 Eigenvalues --- 0.08448 0.08663 0.09010 0.09332 0.09580 Eigenvalues --- 0.09758 0.10588 0.13101 0.13238 0.15836 Eigenvalues --- 0.16756 0.17679 0.17827 0.18320 0.18598 Eigenvalues --- 0.18707 0.19313 0.19606 0.19884 0.20068 Eigenvalues --- 0.20520 0.20812 0.21251 0.21777 0.22270 Eigenvalues --- 0.23060 0.24295 0.26096 0.27327 0.28275 Eigenvalues --- 0.29933 0.30116 0.30222 0.30630 0.31086 Eigenvalues --- 0.31445 0.31507 0.31733 0.32304 0.32457 Eigenvalues --- 0.32603 0.32905 0.33145 0.33585 0.33741 Eigenvalues --- 0.33821 0.34113 0.34244 0.34519 0.35098 Eigenvalues --- 0.35136 0.35687 0.36233 0.36404 0.37622 Eigenvalues --- 0.37754 0.38329 0.38343 0.38363 0.38405 Eigenvalues --- 0.38439 0.38499 0.38521 0.38545 0.38587 Eigenvalues --- 0.38618 0.38758 0.38982 0.39180 0.39289 Eigenvalues --- 0.39452 0.39516 0.39880 0.40025 0.40547 Eigenvalues --- 0.40741 0.41133 0.41238 0.41279 0.41320 Eigenvalues --- 0.41617 0.43909 0.44691 0.46433 0.47271 Eigenvalues --- 0.48857 0.49487 0.50113 0.51850 0.56235 Eigenvalues --- 0.58079 0.60248 0.61846 0.76023 0.84111 Eigenvalues --- 0.96091 2.12178 3.47134 24.160141000.00000 RFO step: Lambda=-1.68037224D-03. Quartic linear search produced a step of 0.38466. Maximum step size ( 0.200) exceeded in Quadratic search. -- Step size scaled by 0.214 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57676 -0.00059 0.00000 -0.00025 -0.00024 2.57652 r2 2.53936 0.00038 -0.00002 0.00034 0.00032 2.53967 r3 2.53835 0.00061 0.00012 -0.00019 -0.00007 2.53828 r4 2.57844 0.00045 -0.00009 0.00017 0.00008 2.57851 r5 2.65375 -0.00045 -0.00009 0.00041 0.00031 2.65407 r6 2.87218 -0.00049 -0.00102 -0.00082 -0.00183 2.87034 r7 3.72558 -0.00029 0.00012 -0.00099 -0.00088 3.72470 r8 3.57360 0.00001 -0.00039 0.00011 -0.00028 3.57332 r9 3.55514 -0.00010 -0.00010 -0.00016 -0.00026 3.55489 r10 3.55684 0.00007 0.00010 0.00012 0.00022 3.55706 r11 3.67303 -0.00167 -0.00055 -0.00130 -0.00186 3.67117 r12 3.55458 0.00017 -0.00007 0.00011 0.00004 3.55462 r13 3.57424 -0.00004 -0.00016 -0.00026 -0.00042 3.57381 r14 3.57430 0.00010 0.00049 0.00268 0.00317 3.57747 r15 2.82593 0.00001 -0.00003 0.00003 0.00000 2.82593 r16 2.01152 0.00002 0.00010 0.00036 0.00046 2.01199 r17 2.01942 0.00001 0.00000 0.00001 0.00001 2.01943 r18 2.02117 -0.00002 0.00000 -0.00003 -0.00003 2.02114 r19 2.01069 0.00047 0.00018 0.00033 0.00051 2.01121 r20 2.07066 -0.00004 -0.00018 -0.00030 -0.00048 2.07018 r21 2.05856 -0.00002 0.00000 -0.00011 -0.00011 2.05845 r22 2.05133 0.00003 0.00010 -0.00008 0.00002 2.05135 r23 2.05482 -0.00004 -0.00011 0.00005 -0.00006 2.05476 r24 2.05689 0.00002 -0.00004 0.00009 0.00005 2.05694 r25 2.05731 0.00006 -0.00004 0.00010 0.00006 2.05737 r26 2.04807 -0.00028 0.00025 -0.00033 -0.00008 2.04798 r27 2.05652 0.00007 0.00004 0.00010 0.00014 2.05667 r28 2.05064 -0.00016 0.00006 -0.00063 -0.00057 2.05007 r29 2.05357 0.00034 -0.00020 0.00053 0.00033 2.05390 r30 2.05785 -0.00005 -0.00001 0.00012 0.00011 2.05796 r31 2.05079 -0.00028 0.00011 -0.00061 -0.00050 2.05029 r32 2.05392 0.00008 0.00000 0.00023 0.00023 2.05415 r33 2.05748 0.00003 0.00001 0.00005 0.00006 2.05753 r34 2.05717 0.00002 0.00000 -0.00006 -0.00006 2.05711 r35 2.05238 0.00001 0.00009 0.00013 0.00022 2.05260 r36 2.05786 -0.00001 -0.00010 -0.00036 -0.00046 2.05740 r37 2.05156 0.00039 0.00006 0.00022 0.00028 2.05183 r38 2.05084 0.00069 0.00018 0.00056 0.00075 2.05159 r39 2.03645 0.00003 0.00001 0.00005 0.00006 2.03651 r40 2.03988 0.00000 0.00000 -0.00001 -0.00001 2.03987 r41 2.03899 -0.00004 0.00000 -0.00005 -0.00005 2.03893 a1 2.11833 -0.00088 0.00002 -0.00008 -0.00006 2.11827 a2 2.08220 0.00071 0.00003 0.00016 0.00019 2.08239 a3 2.12178 0.00104 -0.00004 0.00008 0.00004 2.12182 a4 2.11823 -0.00236 -0.00006 -0.00009 -0.00015 2.11808 a5 2.11455 0.00223 0.00035 -0.00013 0.00022 2.11477 a6 2.00209 0.00198 -0.00184 0.00173 -0.00010 2.00198 a7 2.00409 0.00136 -0.00114 0.00250 0.00136 2.00545 a8 1.86614 0.00113 -0.00052 0.00049 -0.00004 1.86611 a9 1.94414 -0.00291 0.00050 -0.00401 -0.00351 1.94063 a10 2.02423 -0.00271 -0.00041 -0.00117 -0.00158 2.02265 a11 1.92752 -0.00045 -0.00018 0.00298 0.00280 1.93032 a12 1.88069 0.00133 -0.00125 0.00153 0.00028 1.88097 a13 1.98385 -0.00767 -0.00064 -0.01022 -0.01086 1.97299 a14 2.11171 -0.00011 0.00000 -0.00047 -0.00047 2.11124 a15 2.06159 0.00006 0.00010 0.00043 0.00053 2.06213 a16 2.12427 0.00003 -0.00004 0.00019 0.00015 2.12442 a17 2.03758 0.00002 -0.00004 0.00008 0.00005 2.03762 a18 2.05115 0.00027 0.00009 -0.00005 0.00004 2.05119 a19 1.85310 0.00001 0.00130 0.00192 0.00322 1.85632 a20 1.85672 0.00010 0.00037 0.00128 0.00165 1.85837 a21 1.99830 -0.00059 -0.00052 -0.00146 -0.00198 1.99632 a22 1.98016 0.00008 0.00035 -0.00019 0.00016 1.98032 a23 1.90776 -0.00016 0.00079 -0.00040 0.00038 1.90814 a24 1.94237 -0.00021 0.00046 -0.00180 -0.00133 1.94104 a25 1.98872 0.00038 -0.00139 0.00228 0.00089 1.98962 a26 1.89698 0.00014 -0.00046 0.00030 -0.00016 1.89682 a27 1.98080 0.00061 0.00025 0.00352 0.00377 1.98457 a28 1.95988 -0.00008 0.00034 -0.00272 -0.00238 1.95750 a29 1.88836 -0.00040 0.00068 -0.00194 -0.00126 1.88710 a30 1.98900 0.00026 -0.00023 0.00310 0.00287 1.99187 a31 1.95883 0.00027 -0.00040 -0.00103 -0.00143 1.95740 a32 1.91055 0.00032 0.00070 0.00149 0.00219 1.91273 a33 1.92475 0.00009 -0.00050 0.00008 -0.00042 1.92433 a34 2.01538 -0.00058 -0.00025 -0.00193 -0.00219 2.01319 a35 1.90227 0.00124 0.00157 0.01088 0.01245 1.91472 a36 2.02066 -0.00211 -0.00034 -0.00790 -0.00825 2.01241 a37 1.92615 -0.00019 -0.00160 -0.00361 -0.00521 1.92094 a38 1.89873 0.00004 0.00000 0.00011 0.00011 1.89884 a39 1.90360 0.00005 -0.00004 0.00011 0.00006 1.90366 a40 1.90226 -0.00004 0.00006 -0.00013 -0.00007 1.90219 d1 -0.00578 0.00288 -0.00001 -0.00013 -0.00013 -0.00592 d2 0.00157 0.00101 -0.00002 -0.00080 -0.00082 0.00074 d3 0.01616 0.00379 0.00005 0.00154 0.00158 0.01774 d4 3.17475 0.00226 0.00113 0.00165 0.00278 3.17753 d6 5.81065 0.00159 0.00065 0.00602 0.00667 5.81733 d7 3.76305 0.00000 -0.00089 0.00297 0.00208 3.76513 d8 1.62795 0.00006 -0.00033 0.00233 0.00200 1.62995 d10 3.10879 -0.00130 0.00306 0.00357 0.00663 3.11542 d11 1.09486 0.00095 0.00320 0.00390 0.00710 1.10196 d12 5.24661 0.00272 0.00459 0.00939 0.01398 5.26059 d13 3.12236 -0.00001 -0.00026 -0.00172 -0.00198 3.12038 d14 3.12788 -0.00062 -0.00017 0.00008 -0.00009 3.12779 d15 3.15327 0.00006 0.00033 0.00039 0.00072 3.15399 d16 3.14322 -0.00008 -0.00007 -0.00058 -0.00065 3.14256 d17 3.14293 -0.00052 -0.00024 -0.00036 -0.00060 3.14233 d18 5.19269 -0.00155 0.00099 0.00460 0.00559 5.19828 d19 3.07787 0.00047 -0.00525 0.00335 -0.00190 3.07597 d20 1.02459 0.00042 -0.00509 0.00187 -0.00322 1.02137 d21 5.11283 0.00013 -0.00425 0.00314 -0.00111 5.11172 d22 3.05774 0.00025 -0.00240 0.01598 0.01358 3.07132 d23 0.99857 0.00022 -0.00340 0.01744 0.01404 1.01261 d24 5.15265 -0.00014 -0.00259 0.01703 0.01444 5.16709 d25 3.28203 -0.00040 -0.00640 -0.01920 -0.02559 3.25643 d26 1.20715 -0.00103 -0.00622 -0.02191 -0.02813 1.17902 d27 5.34726 -0.00015 -0.00684 -0.02109 -0.02792 5.31934 d28 3.29454 -0.00014 0.00435 -0.00964 -0.00529 3.28924 d29 1.21982 -0.00019 0.00382 -0.01048 -0.00666 1.21316 d30 5.35075 -0.00037 0.00453 -0.01204 -0.00751 5.34324 d31 3.07453 -0.00005 0.00879 0.01614 0.02494 3.09947 d32 1.02480 0.00022 0.00855 0.01522 0.02378 1.04858 d33 5.18504 -0.00023 0.00954 0.01643 0.02598 5.21102 d34 2.40622 -0.00001 -0.04124 -0.10923 -0.15047 2.25575 d35 0.28899 -0.00023 -0.04315 -0.11431 -0.15746 0.13154 d36 4.44902 0.00047 -0.04125 -0.10392 -0.14517 4.30385 d37 0.18203 0.00001 0.00639 0.01164 0.01803 0.20006 d38 4.37361 -0.00005 0.00631 0.01136 0.01767 4.39128 d39 2.26465 -0.00001 0.00633 0.01143 0.01776 2.28241 d5 7.13859 0.00767 0.00021 0.01617 0.01638 7.15497 d9 3.14159 0.02109 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.007674 0.002500 NO RMS Force 0.001346 0.001667 YES Maximum Displacement 0.157458 0.010000 NO RMS Displacement 0.025069 0.006667 NO Predicted change in Energy=-3.533321D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.363434( 1) 3 3 N 2 1.343937( 2) 1 121.368( 42) 4 4 C 3 1.343202( 3) 2 119.312( 43) 1 -0.339( 82) 0 5 5 C 4 1.364490( 4) 3 121.571( 44) 2 0.043( 83) 0 6 6 C 1 1.404472( 5) 2 121.357( 45) 3 1.017( 84) 0 7 7 C 6 1.518920( 6) 1 121.167( 46) 2 182.059( 85) 0 8 8 Si 7 1.971026( 7) 6 114.705( 47) 1 409.949( 86) 0 9 9 C 8 1.890917( 8) 7 114.904( 48) 6 333.308( 87) 0 10 10 C 8 1.881165( 9) 7 106.920( 49) 6 215.726( 88) 0 11 11 C 8 1.882316( 10) 7 111.190( 50) 6 93.389( 89) 0 12 12 Si 7 1.942698( 11) 6 115.890( 51) 1 180.000( 90) 0 13 13 C 12 1.881023( 12) 7 110.599( 52) 6 178.501( 91) 0 14 14 C 12 1.891181( 13) 7 107.772( 53) 6 63.138( 92) 0 15 15 C 12 1.893117( 14) 7 113.044( 54) 6 301.409( 93) 0 16 16 C 3 1.495416( 15) 2 120.965( 55) 1 178.785( 94) 0 17 17 H 1 1.064697( 16) 2 118.151( 56) 3 179.209( 95) 0 18 18 H 2 1.068634( 17) 1 121.720( 57) 6 180.711( 96) 0 19 19 H 4 1.069542( 18) 3 116.747( 58) 2 180.056( 97) 0 20 20 H 5 1.064286( 19) 4 117.525( 59) 3 180.042( 98) 0 21 21 H 7 1.095493( 20) 6 106.360( 60) 1 297.839( 99) 0 22 22 H 9 1.089287( 21) 8 106.477( 61) 7 176.240(100) 0 23 23 H 9 1.085529( 22) 8 114.381( 62) 7 58.520(101) 0 24 24 H 9 1.087333( 23) 8 113.464( 63) 7 292.880(102) 0 25 25 H 10 1.088486( 24) 8 109.328( 64) 7 175.974(103) 0 26 26 H 10 1.088714( 25) 8 111.213( 65) 7 58.018(104) 0 27 27 H 10 1.083746( 26) 8 113.997( 66) 7 296.053(105) 0 28 28 H 11 1.088342( 27) 8 108.680( 67) 7 186.580(106) 0 29 29 H 11 1.084849( 28) 8 113.708( 68) 7 67.553(107) 0 30 30 H 11 1.086876( 29) 8 112.157( 69) 7 304.776(108) 0 31 31 H 13 1.089024( 30) 12 108.123( 70) 7 188.460(109) 0 32 32 H 13 1.084967( 31) 12 114.126( 71) 7 69.509(110) 0 33 33 H 13 1.087009( 32) 12 112.151( 72) 7 306.145(111) 0 34 34 H 14 1.088799( 33) 12 109.592( 73) 7 177.586(112) 0 35 35 H 14 1.088576( 34) 12 110.256( 74) 7 60.079(113) 0 36 36 H 14 1.086187( 35) 12 115.347( 75) 7 298.569(114) 0 37 37 H 15 1.088727( 36) 12 109.705( 76) 7 129.245(115) 0 38 38 H 15 1.085784( 37) 12 115.303( 77) 7 7.536(116) 0 39 39 H 15 1.085654( 38) 12 110.061( 78) 7 246.592(117) 0 40 40 H 16 1.077675( 39) 3 108.796( 79) 2 11.463(118) 0 41 41 H 16 1.079455( 40) 3 109.072( 80) 2 251.602(119) 0 42 42 H 16 1.078957( 41) 3 108.988( 81) 2 130.773(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.363434 3 7 0 1.147511 0.000000 2.062996 4 6 0 2.318638 -0.006931 1.405270 5 6 0 2.372235 -0.013122 0.041847 6 6 0 1.199151 -0.021281 -0.730839 7 6 0 1.195393 0.025487 -2.249034 8 14 0 0.091849 1.461832 -3.026239 9 6 0 -1.351873 2.030146 -1.945381 10 6 0 -0.670839 0.774276 -4.602423 11 6 0 1.118627 3.003708 -3.360092 12 14 0 2.939853 -0.011892 -3.103164 13 6 0 2.760483 0.006032 -4.975529 14 6 0 3.756556 -1.663229 -2.675787 15 6 0 4.057595 1.419396 -2.568415 16 6 0 1.137149 0.027198 3.558128 17 1 0 -0.938661 -0.012955 -0.502323 18 1 0 -0.908996 0.004857 1.925290 19 1 0 3.206024 -0.007576 2.002318 20 1 0 3.334640 -0.019134 -0.412515 21 1 0 0.670223 -0.875604 -2.584200 22 1 0 -1.821280 2.861894 -2.469211 23 1 0 -1.060891 2.399448 -0.966953 24 1 0 -2.122608 1.273544 -1.819625 25 1 0 -1.347040 1.513649 -5.027727 26 1 0 -1.261385 -0.117209 -4.397951 27 1 0 0.052979 0.521133 -5.368263 28 1 0 0.452598 3.804328 -3.676165 29 1 0 1.855277 2.875456 -4.146092 30 1 0 1.636585 3.351865 -2.470258 31 1 0 3.743136 -0.167662 -5.411643 32 1 0 2.396385 0.945856 -5.377173 33 1 0 2.110187 -0.788461 -5.332583 34 1 0 4.721142 -1.733714 -3.175876 35 1 0 3.148598 -2.489682 -3.039599 36 1 0 3.931174 -1.835561 -1.617670 37 1 0 5.026290 1.032115 -2.257015 38 1 0 3.672134 2.031762 -1.758876 39 1 0 4.238528 2.084154 -3.407465 40 1 0 0.132731 -0.158272 3.901827 41 1 0 1.467364 0.997938 3.895538 42 1 0 1.792414 -0.746157 3.927857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363434 0.000000 3 N 2.360664 1.343937 0.000000 4 C 2.711257 2.319026 1.343202 0.000000 5 C 2.372641 2.715560 2.363295 1.364490 0.000000 6 C 1.404472 2.413378 2.794393 2.411725 1.404719 7 C 2.547110 3.805199 4.312371 3.823176 2.575769 8 Si 3.362069 4.627593 5.399230 5.172439 4.097414 9 C 3.119865 4.110633 5.141545 5.371145 4.689669 10 C 4.715063 6.053179 6.952245 6.755711 5.607989 11 C 4.643685 5.708353 6.199434 5.763042 4.716565 12 Si 4.274635 5.347277 5.468257 4.551034 3.195823 13 C 5.690008 6.913954 7.220980 6.396092 5.032411 14 C 4.902845 5.761368 5.659463 4.633137 3.467670 15 C 5.007546 5.825650 5.650951 4.566022 3.421405 16 C 3.735522 2.471949 1.495416 2.455989 3.727104 17 H 1.064697 2.088612 3.306530 3.774777 3.355317 18 H 2.129093 1.068634 2.061118 3.269279 3.783406 19 H 3.779937 3.269070 2.059421 1.069542 2.130418 20 H 3.360113 3.778119 3.303340 2.082486 1.064286 21 H 2.809621 4.098743 4.752990 4.403151 3.246050 22 H 4.195771 5.118267 6.127401 6.354579 5.670687 23 H 2.796039 3.509066 4.451402 4.779050 4.315614 24 H 3.072200 4.032275 5.233578 5.635977 5.032316 25 H 5.420672 6.704669 7.667611 7.558625 6.470287 26 H 4.576768 5.899016 6.896401 6.819538 5.738104 27 H 5.393758 6.752046 7.529488 7.161900 5.910471 28 H 5.309609 6.330507 6.920533 6.620331 5.664057 29 H 5.375907 6.485767 6.879095 6.272199 5.113703 30 H 4.473878 5.348888 5.659026 5.173628 4.263213 31 H 6.582177 7.742147 7.914266 6.966013 5.625282 32 H 5.962490 7.216168 7.603318 6.849480 5.503271 33 H 5.788869 7.064786 7.499534 6.786229 5.436388 34 H 5.948205 6.774975 6.574374 5.453504 4.339533 35 H 5.035013 5.958094 6.019912 5.158464 4.028821 36 H 4.630364 5.264066 4.966424 3.883597 2.916431 37 H 5.605620 6.279849 5.896837 4.671545 3.663509 38 H 4.550414 5.230817 5.010836 4.000005 3.018922 39 H 5.824057 6.713442 6.619972 5.587579 4.447401 40 H 3.907291 2.546784 2.106212 3.321731 4.464963 41 H 4.280684 3.092020 2.111018 2.817067 4.085581 42 H 4.381502 3.216483 2.109587 2.680823 3.996825 6 7 8 9 10 6 C 0.000000 7 C 1.518920 0.000000 8 Si 2.948661 1.971026 0.000000 9 C 3.491588 3.255676 1.890917 0.000000 10 C 4.372521 3.095472 1.881165 3.016768 0.000000 11 C 4.008743 3.179646 1.882316 3.008754 3.117041 12 Si 2.942458 1.942698 3.207633 4.891758 3.987849 13 C 4.522820 3.143829 3.611190 5.494570 3.536012 14 C 3.608205 3.097327 4.828965 6.345909 5.408807 15 C 3.690927 3.199561 3.992311 5.479373 5.187626 16 C 4.289689 5.807455 6.819437 6.363618 8.391754 17 H 2.150007 2.758018 3.099532 2.535236 4.183573 18 H 3.391163 4.674811 5.257576 4.390902 6.577215 19 H 3.390851 4.702948 6.094557 6.364830 7.698309 20 H 2.159085 2.819783 4.420465 5.339722 5.850530 21 H 2.108217 1.095493 2.448167 3.597268 2.931514 22 H 4.523012 4.146564 2.435265 1.089287 3.198789 23 H 3.320160 3.517135 2.539407 1.085529 4.001245 24 H 3.727749 3.570878 2.528871 1.087333 3.178186 25 H 5.225164 4.049657 2.465571 3.125324 1.088486 26 H 4.417143 3.267103 2.491226 3.261046 1.088714 27 H 4.807663 3.358625 2.524183 3.995854 1.083746 28 H 4.885445 4.107078 2.457607 3.065853 3.361738 29 H 4.526095 3.486631 2.522316 3.980388 3.317296 30 H 3.820345 3.362794 2.503507 3.309579 4.063779 31 H 5.329466 4.065759 4.655889 6.542511 4.585331 32 H 4.894603 3.474869 3.332268 5.196376 3.168209 33 H 4.753378 3.317775 3.802201 5.603886 3.272521 34 H 4.616824 4.047806 5.627101 7.249984 6.115433 35 H 3.901759 3.281170 4.995834 6.471507 5.261554 36 H 3.397357 3.368474 5.253312 6.554515 6.074416 37 H 4.252746 3.960952 5.012492 6.463292 6.166417 38 H 3.374536 3.224848 3.840504 5.027468 5.341203 39 H 4.564537 3.852369 4.210412 5.778684 5.219731 40 H 4.755798 6.244687 7.115090 6.417403 8.592883 41 H 4.744903 6.226990 7.072357 6.567334 8.765687 42 H 4.751931 6.253467 7.491768 7.217292 9.008052 11 12 13 14 15 11 C 0.000000 12 Si 3.532241 0.000000 13 C 3.780396 1.881023 0.000000 14 C 5.404373 1.891181 3.011213 0.000000 15 C 3.431375 1.893117 3.078035 3.099150 0.000000 16 C 7.531383 6.901021 8.686712 6.969975 6.928330 17 H 4.636759 4.669823 5.804619 5.430692 5.593116 18 H 6.406218 6.332398 7.815777 6.761642 6.845534 19 H 6.494652 5.112417 6.992070 4.992889 4.863437 20 H 4.768281 2.719467 4.599064 2.829040 2.690714 21 H 3.981474 2.483253 3.296198 3.186565 4.091646 22 H 3.075196 5.597225 5.952321 7.185518 6.054074 23 H 3.292802 5.136527 6.033242 6.529414 5.451979 24 H 3.983982 5.378507 5.950705 6.627385 6.227108 25 H 3.328782 4.940513 4.375771 6.455298 5.938617 26 H 4.059770 4.397496 4.064997 5.525917 5.830944 27 H 3.366235 3.707942 2.783908 5.073199 4.968197 28 H 1.088342 4.591111 4.630522 6.466148 4.462176 29 H 1.084849 3.255885 3.121051 5.135788 3.075611 30 H 1.086876 3.662505 4.328294 5.448641 3.099252 31 H 4.599402 2.449204 1.089024 3.117981 3.271327 32 H 3.152148 2.526609 1.084967 3.994355 3.297420 33 H 4.387990 2.502341 1.087009 3.245661 4.038274 34 H 5.954429 2.478497 3.179568 1.088799 3.278934 35 H 5.865223 2.487380 3.182302 1.088576 4.040938 36 H 5.862166 2.552485 4.004648 1.086187 3.393324 37 H 4.513734 2.481761 3.684705 3.008733 1.088727 38 H 3.166855 2.553404 3.909163 3.807993 1.085784 39 H 3.252938 2.484465 2.993666 3.848445 1.085654 40 H 7.981578 7.547931 9.259564 7.659114 7.730306 41 H 7.535841 7.222868 9.019527 7.450137 6.976362 42 H 8.223727 7.161775 8.987393 6.950324 7.212643 16 17 18 19 20 16 C 0.000000 17 H 4.560467 0.000000 18 H 2.617894 2.427859 0.000000 19 H 2.588823 4.842692 4.115760 0.000000 20 H 4.538405 4.274249 4.845034 2.418282 0.000000 21 H 6.225855 2.768913 4.858460 5.312241 3.542439 22 H 7.288115 3.593385 5.320390 7.314520 6.254105 23 H 5.561952 2.459778 3.757953 5.728603 5.047537 24 H 6.410899 2.189086 4.136038 6.681530 5.782088 25 H 9.060775 4.793389 7.128308 8.512699 6.750388 26 H 8.311018 3.910363 6.334228 7.805972 6.084141 27 H 9.005546 4.994594 7.374811 8.034095 5.968302 28 H 8.189647 5.155630 6.904072 7.372729 5.794518 29 H 8.245198 5.424579 7.262453 6.923824 4.950431 30 H 6.902484 4.671902 6.083032 5.809726 4.298992 31 H 9.342694 6.785616 8.689227 7.435114 5.017989 32 H 9.070238 5.983813 8.070749 7.484746 5.143866 33 H 8.980916 5.764399 7.900730 7.457306 5.128179 34 H 7.828962 6.491708 7.793778 5.664700 3.535299 35 H 7.342385 5.410881 6.880183 5.620060 3.611065 36 H 6.169711 5.318006 6.274309 4.119670 2.260013 37 H 7.067615 6.304899 7.333114 4.747235 2.714588 38 H 6.222135 5.198002 6.218374 4.303805 2.476442 39 H 7.897412 6.296110 7.697971 5.891278 3.769691 40 H 1.077675 4.534924 2.240202 3.616072 5.374489 41 H 1.079455 5.113906 3.242711 2.760124 4.804214 42 H 1.078957 5.255744 3.445564 2.500300 4.663245 21 22 23 24 25 21 H 0.000000 22 H 4.493294 0.000000 23 H 4.042054 1.746088 0.000000 24 H 3.606011 1.742302 1.766904 0.000000 25 H 3.968463 2.930644 4.166101 3.309241 0.000000 26 H 2.756078 3.592850 4.259753 3.053467 1.750329 27 H 3.175354 4.170912 4.913277 4.229909 1.749601 28 H 4.810562 2.741430 3.406489 4.059963 3.211328 29 H 4.232530 4.040938 4.340223 4.878744 3.589795 30 H 4.338010 3.492406 3.231625 4.344453 4.338398 31 H 4.235376 6.985616 7.030220 7.027562 5.374392 32 H 3.754737 5.469565 5.789276 5.760628 3.802333 33 H 3.103982 6.081153 6.267154 5.874461 4.164741 34 H 4.182868 8.026349 7.442733 7.597364 7.127240 35 H 2.992488 7.325599 6.776374 6.590586 6.339564 36 H 3.534049 7.475422 6.578711 6.808495 7.120761 37 H 4.766735 7.091003 6.370842 7.166334 6.966208 38 H 4.259743 5.601008 4.812885 5.844452 6.012149 39 H 4.708582 6.181138 5.842889 6.606238 5.843740 40 H 6.547672 7.316398 5.627761 6.314402 9.204454 41 H 6.792098 7.402671 5.656865 6.754772 9.370778 42 H 6.609308 8.185309 6.480381 7.241556 9.755274 26 27 28 29 30 26 H 0.000000 27 H 1.754006 0.000000 28 H 4.340180 3.715139 0.000000 29 H 4.328170 3.206995 1.746752 0.000000 30 H 4.914133 4.349631 1.749503 1.755908 0.000000 31 H 5.106403 3.754142 5.442079 3.798184 5.047413 32 H 3.932972 2.381601 3.852609 2.351959 3.849199 33 H 3.562530 2.438937 5.156067 3.859666 5.055641 34 H 6.316422 5.628734 7.010040 5.513524 5.989617 35 H 5.188613 4.906174 6.876641 5.628651 6.060859 36 H 6.135583 5.887390 6.938749 5.735499 5.735977 37 H 6.740876 5.888530 5.533336 4.125754 4.113006 38 H 5.993530 5.329912 4.145286 3.116343 2.528280 39 H 6.006339 4.879199 4.167069 2.617559 3.042295 40 H 8.416149 9.295296 8.557481 8.771527 7.428735 41 H 8.801794 9.383274 8.138566 8.267005 6.789180 42 H 8.890463 9.541986 8.962319 8.849219 7.599601 31 32 33 34 35 31 H 0.000000 32 H 1.747812 0.000000 33 H 1.748760 1.758338 0.000000 34 H 2.899598 4.174961 3.515960 0.000000 35 H 3.372216 4.222914 3.038129 1.750130 0.000000 36 H 4.148672 4.921963 4.267669 1.749980 1.749909 37 H 3.610765 4.081571 4.612729 2.930398 4.067090 38 H 4.264413 3.987330 4.812974 4.157778 4.728404 39 H 3.054966 2.927279 4.060521 3.855213 4.716275 40 H 9.988786 9.614732 9.464767 8.580759 7.919238 41 H 9.652014 9.319279 9.421394 8.249479 7.942681 42 H 9.558568 9.476881 9.265987 7.746983 7.309211 36 37 38 39 40 36 H 0.000000 37 H 3.135539 0.000000 38 H 3.878560 1.755328 0.000000 39 H 4.319954 1.746680 1.743960 0.000000 40 H 6.906976 7.955834 7.026179 8.678238 0.000000 41 H 6.670423 7.107816 6.156476 7.886259 1.765816 42 H 6.042679 7.202281 6.602205 8.234142 1.760918 41 42 41 H 0.000000 42 H 1.774421 0.000000 Interatomic angles: C1-C2-N3=121.3679 C2-N3-C4=119.3123 N3-C4-C5=121.5712 C2-C1-C6=121.3568 C1-C6-C7=121.1673 C6-C7-Si8=114.7052 C7-Si8-C9=114.904 C7-Si8-C10=106.92 C9-Si8-C10=106.2145 C7-Si8-C11=111.1898 C9-Si8-C11=105.7637 C10-Si8-C11=111.8354 C6-C7-Si12=115.8895 Si8-C7-Si12=110.0846 C7-Si12-C13=110.5991 C7-Si12-C14=107.7717 C13-Si12-C14=105.9289 C7-Si12-C15=113.044 C13-Si12-C15=109.285 C14-Si12-C15=109.9596 C2-N3-C16=120.9651 C4-N3-C16=119.7167 C2-C1-H17=118.1511 C6-C1-H17=120.4672 C1-C2-H18=121.7201 N3-C2-H18=116.9113 N3-C4-H19=116.7472 C5-C4-H19=121.6816 C4-C5-H20=117.5245 C6-C7-H21=106.3595 Si8-C7-H21=102.1439 Si12-C7-H21=106.2681 Si8-C9-H22=106.4768 Si8-C9-H23=114.3806 H22-C9-H23=106.8094 Si8-C9-H24=113.464 H22-C9-H24=106.3485 H23-C9-H24=108.8134 Si8-C10-H25=109.3284 Si8-C10-H26=111.2131 H25-C10-H26=107.0152 Si8-C10-H27=113.9967 H25-C10-H27=107.3052 H26-C10-H27=107.6817 Si8-C11-H28=108.6795 Si8-C11-H29=113.7075 H28-C11-H29=106.9837 Si8-C11-H30=112.1566 H28-C11-H30=107.0832 H29-C11-H30=107.9054 Si12-C13-H31=108.1229 Si12-C13-H32=114.1257 H31-C13-H32=107.0207 Si12-C13-H33=112.1507 H31-C13-H33=106.9593 H32-C13-H33=108.1052 Si12-C14-H34=109.5916 Si12-C14-H35=110.2559 H34-C14-H35=106.9851 Si12-C14-H36=115.3474 H34-C14-H36=107.142 H35-C14-H36=107.1517 Si12-C15-H37=109.7052 Si12-C15-H38=115.3026 H37-C15-H38=107.652 Si12-C15-H39=110.0615 H37-C15-H39=106.8927 H38-C15-H39=106.8612 N3-C16-H40=108.7957 N3-C16-H41=109.0717 H40-C16-H41=109.8888 N3-C16-H42=108.9876 H40-C16-H42=109.4744 H41-C16-H42=110.5902 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.766885 1.031094 -0.772238 2 6 0 -3.112400 0.993982 -0.555060 3 7 0 -3.699235 -0.069956 0.019245 4 6 0 -2.945421 -1.121315 0.380632 5 6 0 -1.595911 -1.135561 0.179496 6 6 0 -0.940314 -0.049711 -0.424124 7 6 0 0.563858 0.014324 -0.625329 8 14 0 1.423846 1.632749 0.099974 9 6 0 0.303127 3.152346 0.201874 10 6 0 2.818325 2.086562 -1.078272 11 6 0 2.052661 1.342809 1.850300 12 14 0 1.559141 -1.566310 -0.091397 13 6 0 3.393118 -1.344622 -0.445844 14 6 0 0.989682 -3.002694 -1.181849 15 6 0 1.324152 -2.008333 1.734332 16 6 0 -5.172006 -0.089999 0.277729 17 1 0 -1.357590 1.894147 -1.242554 18 1 0 -3.748232 1.808404 -0.827850 19 1 0 -3.454645 -1.945865 0.833099 20 1 0 -1.061496 -2.002018 0.489911 21 1 0 0.726432 0.130008 -1.702497 22 1 0 0.889229 3.937083 0.678548 23 1 0 -0.586677 3.013068 0.807864 24 1 0 0.008053 3.538684 -0.770735 25 1 0 3.276154 3.018819 -0.752554 26 1 0 2.443743 2.251049 -2.087197 27 1 0 3.605467 1.343908 -1.136392 28 1 0 2.411823 2.288092 2.252707 29 1 0 2.877599 0.640530 1.906679 30 1 0 1.267929 0.990542 2.514681 31 1 0 3.888871 -2.299172 -0.275447 32 1 0 3.882629 -0.614529 0.190156 33 1 0 3.580294 -1.070441 -1.480919 34 1 0 1.560776 -3.896483 -0.935932 35 1 0 1.183062 -2.780062 -2.229721 36 1 0 -0.061878 -3.261575 -1.098150 37 1 0 1.052323 -3.058612 1.825712 38 1 0 0.572571 -1.426811 2.259579 39 1 0 2.257619 -1.876075 2.272655 40 1 0 -5.626674 0.738750 -0.239798 41 1 0 -5.345046 0.000504 1.339374 42 1 0 -5.581434 -1.015696 -0.095906 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5687769 0.3032434 0.2315498 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1423.8705174803 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.66128902 A.U. after 11 cycles Convg = 0.7628D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000630974 -0.010699773 -0.000264241 2 6 -0.000082227 0.000094463 -0.000178667 3 7 0.000185398 -0.000031536 0.000027395 4 6 -0.000038316 0.000007022 0.000017599 5 6 0.000118173 0.000091336 -0.000096929 6 6 0.001436109 0.012654568 0.000358113 7 6 -0.000660719 0.005982963 -0.000535034 8 14 -0.000130321 0.000204356 0.000788929 9 6 -0.000160476 -0.000114924 -0.000079671 10 6 0.000281449 0.000092994 -0.000127199 11 6 0.000103255 -0.000414875 -0.000654249 12 14 -0.000743076 -0.008075290 0.000054823 13 6 -0.000491586 0.000293317 -0.000125840 14 6 0.000134388 -0.000110310 -0.000620812 15 6 0.000246921 -0.000703886 0.001530176 16 6 -0.000070315 0.000007113 -0.000013714 17 1 -0.000124184 -0.000100554 -0.000176095 18 1 0.000004035 -0.000041228 0.000016851 19 1 -0.000008933 0.000051086 -0.000010874 20 1 0.000220967 0.000282583 -0.000265144 21 1 0.000405444 -0.000118380 0.000019419 22 1 -0.000078952 -0.000071139 -0.000022652 23 1 0.000275905 0.000130741 -0.000014862 24 1 0.000079284 -0.000003777 0.000146965 25 1 0.000092341 0.000088529 -0.000018944 26 1 -0.000091549 0.000030383 0.000104749 27 1 -0.000236899 0.000054619 0.000051678 28 1 -0.000012594 -0.000017350 -0.000204599 29 1 0.000304165 0.000202634 0.000487130 30 1 -0.000188769 0.000166383 0.000111581 31 1 0.000032894 0.000040367 0.000202328 32 1 0.000006796 -0.000310474 -0.000075748 33 1 0.000117048 -0.000084938 -0.000099049 34 1 0.000034946 -0.000139882 0.000023543 35 1 0.000071454 -0.000037087 -0.000085246 36 1 0.000000395 0.000307990 0.000061096 37 1 0.000189378 0.000432528 0.000026463 38 1 -0.000748677 -0.000572019 0.000124674 39 1 0.000148366 0.000426706 -0.000498150 40 1 -0.000008851 -0.000021321 0.000014657 41 1 0.000041834 0.000002023 0.000027067 42 1 -0.000023529 0.000024040 -0.000027518 ------------------------------------------------------------------- Cartesian Forces: Max 0.012654568 RMS 0.001754453 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000489( 1) 3 N 2 0.000185( 2) 1 -0.001025( 42) 4 C 3 0.000426( 3) 2 0.000116( 43) 1 0.002284( 82) 0 5 C 4 0.000373( 4) 3 0.000543( 44) 2 0.000787( 83) 0 6 C 1 -0.000284( 5) 2 -0.001734( 45) 3 0.002633( 84) 0 7 C 6 -0.000640( 6) 1 0.000373( 46) 2 0.001474( 85) 0 8 Si 7 -0.000103( 7) 6 -0.001317( 47) 1 0.001998( 86) 0 9 C 8 -0.000089( 8) 7 -0.000622( 48) 6 0.000966( 87) 0 10 C 8 -0.000124( 9) 7 0.001004( 49) 6 0.000024( 88) 0 11 C 8 0.000107( 10) 7 -0.000282( 50) 6 -0.000389( 89) 0 12 Si 7 -0.000962( 11) 6 -0.003495( 51) 1 0.025009( 90) 0 13 C 12 0.000129( 12) 7 -0.000481( 52) 6 -0.000752( 91) 0 14 C 12 -0.000054( 13) 7 0.001533( 53) 6 0.000766( 92) 0 15 C 12 -0.000078( 14) 7 -0.004948( 54) 6 0.003275( 93) 0 16 C 3 0.000001( 15) 2 -0.000121( 55) 1 0.000019( 94) 0 17 H 1 0.000194( 16) 2 0.000193( 56) 3 -0.000175( 95) 0 18 H 2 0.000005( 17) 1 0.000033( 57) 6 0.000071( 96) 0 19 H 4 -0.000014( 18) 3 0.000008( 58) 2 -0.000092( 97) 0 20 H 5 0.000311( 19) 4 0.000291( 59) 3 -0.000508( 98) 0 21 H 7 -0.000103( 20) 6 0.000011( 60) 1 -0.000815( 99) 0 22 H 9 -0.000009( 21) 8 0.000061( 61) 7 0.000205( 100) 0 23 H 9 0.000105( 22) 8 -0.000503( 62) 7 0.000279( 101) 0 24 H 9 -0.000037( 23) 8 0.000083( 63) 7 0.000298( 102) 0 25 H 10 0.000010( 24) 8 -0.000125( 64) 7 0.000221( 103) 0 26 H 10 0.000044( 25) 8 -0.000172( 65) 7 0.000204( 104) 0 27 H 10 -0.000207( 26) 8 0.000263( 66) 7 -0.000089( 105) 0 28 H 11 0.000054( 27) 8 -0.000005( 67) 7 -0.000387( 106) 0 29 H 11 -0.000170( 28) 8 0.000703( 68) 7 -0.000889( 107) 0 30 H 11 0.000055( 29) 8 -0.000016( 69) 7 -0.000513( 108) 0 31 H 13 -0.000058( 30) 12 -0.000403( 70) 7 -0.000086( 109) 0 32 H 13 -0.000243( 31) 12 0.000385( 71) 7 -0.000166( 110) 0 33 H 13 0.000025( 32) 12 0.000172( 72) 7 -0.000289( 111) 0 34 H 14 0.000029( 33) 12 0.000290( 73) 7 -0.000049( 112) 0 35 H 14 0.000017( 34) 12 0.000084( 74) 7 0.000210( 113) 0 36 H 14 0.000011( 35) 12 -0.000589( 75) 7 -0.000235( 114) 0 37 H 15 0.000022( 36) 12 0.000959( 76) 7 0.000149( 115) 0 38 H 15 0.000036( 37) 12 -0.001940( 77) 7 0.000167( 116) 0 39 H 15 0.000671( 38) 12 0.000086( 78) 7 -0.000031( 117) 0 40 H 16 0.000017( 39) 3 0.000019( 79) 2 0.000038( 118) 0 41 H 16 0.000023( 40) 3 0.000042( 80) 2 -0.000076( 119) 0 42 H 16 -0.000041( 41) 3 -0.000029( 81) 2 -0.000004( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.025008956 RMS 0.002443371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 16 out of a maximum of 130 on scan point 8 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 14 15 16 Trust test= 7.76D-01 RLast= 2.75D-01 DXMaxT set to 2.83D-01 Eigenvalues --- 0.00020 0.00062 0.00174 0.00282 0.00603 Eigenvalues --- 0.00734 0.00984 0.02317 0.03588 0.04065 Eigenvalues --- 0.04665 0.06767 0.07558 0.07680 0.07774 Eigenvalues --- 0.07888 0.07999 0.08084 0.08181 0.08278 Eigenvalues --- 0.08448 0.08663 0.09011 0.09332 0.09582 Eigenvalues --- 0.09759 0.10588 0.13101 0.13242 0.15836 Eigenvalues --- 0.16756 0.17679 0.17827 0.18320 0.18598 Eigenvalues --- 0.18708 0.19314 0.19606 0.19884 0.20068 Eigenvalues --- 0.20520 0.20812 0.21251 0.21778 0.22272 Eigenvalues --- 0.23060 0.24296 0.26097 0.27336 0.28275 Eigenvalues --- 0.29933 0.30116 0.30223 0.30630 0.31086 Eigenvalues --- 0.31445 0.31507 0.31733 0.32304 0.32457 Eigenvalues --- 0.32603 0.32905 0.33145 0.33585 0.33741 Eigenvalues --- 0.33821 0.34113 0.34245 0.34520 0.35098 Eigenvalues --- 0.35136 0.35688 0.36234 0.36404 0.37622 Eigenvalues --- 0.37756 0.38329 0.38343 0.38363 0.38405 Eigenvalues --- 0.38439 0.38499 0.38521 0.38545 0.38587 Eigenvalues --- 0.38618 0.38758 0.38982 0.39180 0.39289 Eigenvalues --- 0.39452 0.39516 0.39879 0.40026 0.40549 Eigenvalues --- 0.40741 0.41134 0.41239 0.41282 0.41321 Eigenvalues --- 0.41617 0.43909 0.44691 0.46433 0.47271 Eigenvalues --- 0.48859 0.49487 0.50112 0.51850 0.56235 Eigenvalues --- 0.58082 0.60249 0.61846 0.76023 0.84113 Eigenvalues --- 0.96089 2.12178 3.47134 24.160141000.00000 RFO step: Lambda=-4.81390146D-04. Quartic linear search produced a step of 0.81779. Maximum step size ( 0.283) exceeded in Quadratic search. -- Step size scaled by 0.890 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57652 -0.00049 -0.00020 0.00000 -0.00020 2.57632 r2 2.53967 0.00019 0.00026 0.00026 0.00052 2.54020 r3 2.53828 0.00043 -0.00006 0.00000 -0.00005 2.53823 r4 2.57851 0.00037 0.00006 0.00034 0.00040 2.57891 r5 2.65407 -0.00028 0.00026 -0.00024 0.00001 2.65408 r6 2.87034 -0.00064 -0.00150 0.00261 0.00111 2.87146 r7 3.72470 -0.00010 -0.00072 -0.00270 -0.00342 3.72128 r8 3.57332 -0.00009 -0.00023 0.00009 -0.00015 3.57317 r9 3.55489 -0.00012 -0.00021 0.00024 0.00003 3.55491 r10 3.55706 0.00011 0.00018 -0.00122 -0.00104 3.55602 r11 3.67117 -0.00096 -0.00152 -0.00191 -0.00343 3.66774 r12 3.55462 0.00013 0.00003 0.00007 0.00010 3.55472 r13 3.57381 -0.00005 -0.00034 -0.00180 -0.00215 3.57167 r14 3.57747 -0.00008 0.00260 0.00214 0.00473 3.58220 r15 2.82593 0.00000 0.00000 0.00005 0.00005 2.82598 r16 2.01199 0.00019 0.00038 0.00025 0.00063 2.01262 r17 2.01943 0.00001 0.00000 0.00004 0.00005 2.01947 r18 2.02114 -0.00001 -0.00002 -0.00005 -0.00007 2.02107 r19 2.01121 0.00031 0.00042 0.00028 0.00070 2.01191 r20 2.07018 -0.00010 -0.00039 0.00036 -0.00002 2.07016 r21 2.05845 -0.00001 -0.00009 0.00008 -0.00001 2.05845 r22 2.05135 0.00011 0.00002 0.00019 0.00021 2.05156 r23 2.05476 -0.00004 -0.00005 0.00002 -0.00003 2.05474 r24 2.05694 0.00001 0.00004 -0.00004 0.00000 2.05694 r25 2.05737 0.00004 0.00005 0.00008 0.00013 2.05751 r26 2.04798 -0.00021 -0.00007 -0.00056 -0.00063 2.04736 r27 2.05667 0.00005 0.00012 0.00033 0.00045 2.05712 r28 2.05007 -0.00017 -0.00047 -0.00087 -0.00134 2.04873 r29 2.05390 0.00005 0.00027 0.00052 0.00079 2.05469 r30 2.05796 -0.00006 0.00009 0.00008 0.00017 2.05812 r31 2.05029 -0.00024 -0.00041 -0.00027 -0.00068 2.04961 r32 2.05415 0.00002 0.00019 -0.00034 -0.00016 2.05399 r33 2.05753 0.00003 0.00005 -0.00010 -0.00005 2.05748 r34 2.05711 0.00002 -0.00005 -0.00016 -0.00021 2.05690 r35 2.05260 0.00001 0.00018 0.00064 0.00082 2.05342 r36 2.05740 0.00002 -0.00038 0.00019 -0.00019 2.05721 r37 2.05183 0.00004 0.00023 -0.00206 -0.00183 2.05000 r38 2.05159 0.00067 0.00061 0.00259 0.00320 2.05479 r39 2.03651 0.00002 0.00005 0.00002 0.00007 2.03658 r40 2.03987 0.00002 -0.00001 0.00022 0.00021 2.04009 r41 2.03893 -0.00004 -0.00004 -0.00023 -0.00027 2.03866 a1 2.11827 -0.00103 -0.00005 -0.00033 -0.00038 2.11789 a2 2.08239 0.00012 0.00016 0.00043 0.00059 2.08298 a3 2.12182 0.00054 0.00003 0.00001 0.00004 2.12186 a4 2.11808 -0.00173 -0.00012 -0.00060 -0.00072 2.11735 a5 2.11477 0.00037 0.00018 -0.00242 -0.00224 2.11253 a6 2.00198 -0.00132 -0.00008 -0.00151 -0.00159 2.00039 a7 2.00545 -0.00062 0.00111 -0.00225 -0.00114 2.00431 a8 1.86611 0.00100 -0.00003 -0.00047 -0.00050 1.86561 a9 1.94063 -0.00028 -0.00287 0.00398 0.00111 1.94174 a10 2.02265 -0.00349 -0.00129 -0.00746 -0.00876 2.01390 a11 1.93032 -0.00048 0.00229 0.00479 0.00708 1.93740 a12 1.88097 0.00153 0.00023 0.00128 0.00151 1.88249 a13 1.97299 -0.00495 -0.00888 -0.00956 -0.01844 1.95455 a14 2.11124 -0.00012 -0.00039 -0.00080 -0.00119 2.11005 a15 2.06213 0.00019 0.00043 0.00102 0.00145 2.06358 a16 2.12442 0.00003 0.00012 0.00047 0.00059 2.12501 a17 2.03762 0.00001 0.00004 -0.00005 -0.00002 2.03761 a18 2.05119 0.00029 0.00003 0.00079 0.00082 2.05201 a19 1.85632 0.00001 0.00263 -0.00346 -0.00083 1.85549 a20 1.85837 0.00006 0.00135 -0.00041 0.00093 1.85930 a21 1.99632 -0.00050 -0.00162 -0.00025 -0.00187 1.99444 a22 1.98032 0.00008 0.00013 0.00096 0.00109 1.98141 a23 1.90814 -0.00012 0.00031 -0.00142 -0.00111 1.90703 a24 1.94104 -0.00017 -0.00109 -0.00102 -0.00211 1.93893 a25 1.98962 0.00026 0.00073 0.00266 0.00339 1.99301 a26 1.89682 0.00000 -0.00013 -0.00070 -0.00084 1.89598 a27 1.98457 0.00070 0.00308 0.00904 0.01212 1.99669 a28 1.95750 -0.00002 -0.00194 -0.00715 -0.00910 1.94840 a29 1.88710 -0.00040 -0.00103 -0.00337 -0.00440 1.88270 a30 1.99187 0.00038 0.00235 0.00342 0.00577 1.99764 a31 1.95740 0.00017 -0.00117 -0.00026 -0.00143 1.95596 a32 1.91273 0.00029 0.00179 0.00427 0.00606 1.91879 a33 1.92433 0.00008 -0.00034 0.00093 0.00059 1.92492 a34 2.01319 -0.00059 -0.00179 -0.00681 -0.00860 2.00459 a35 1.91472 0.00096 0.01018 0.00739 0.01757 1.93229 a36 2.01241 -0.00194 -0.00674 -0.00845 -0.01519 1.99722 a37 1.92094 0.00009 -0.00426 0.00096 -0.00330 1.91763 a38 1.89884 0.00002 0.00009 -0.00002 0.00007 1.89892 a39 1.90366 0.00004 0.00005 0.00017 0.00022 1.90388 a40 1.90219 -0.00003 -0.00006 -0.00025 -0.00031 1.90189 d1 -0.00592 0.00228 -0.00011 0.00117 0.00106 -0.00486 d2 0.00074 0.00079 -0.00067 0.00015 -0.00052 0.00023 d3 0.01774 0.00263 0.00130 -0.00187 -0.00058 0.01717 d4 3.17753 0.00147 0.00227 -0.00490 -0.00262 3.17490 d6 5.81733 0.00097 0.00546 -0.02456 -0.01910 5.79823 d7 3.76513 0.00002 0.00170 -0.01931 -0.01761 3.74752 d8 1.62995 -0.00039 0.00163 -0.02364 -0.02201 1.60794 d10 3.11542 -0.00075 0.00542 0.03125 0.03668 3.15210 d11 1.10196 0.00077 0.00580 0.02480 0.03060 1.13256 d12 5.26059 0.00327 0.01143 0.03424 0.04567 5.30626 d13 3.12038 0.00002 -0.00162 -0.00524 -0.00686 3.11352 d14 3.12779 -0.00018 -0.00007 0.00031 0.00024 3.12803 d15 3.15399 0.00007 0.00059 -0.00090 -0.00031 3.15369 d16 3.14256 -0.00009 -0.00054 0.00004 -0.00049 3.14207 d17 3.14233 -0.00051 -0.00049 -0.00116 -0.00164 3.14069 d18 5.19828 -0.00081 0.00457 -0.00242 0.00215 5.20043 d19 3.07597 0.00021 -0.00155 0.01649 0.01494 3.09091 d20 1.02137 0.00028 -0.00263 0.01863 0.01599 1.03737 d21 5.11172 0.00030 -0.00091 0.01734 0.01643 5.12814 d22 3.07132 0.00022 0.01111 -0.00014 0.01097 3.08229 d23 1.01261 0.00020 0.01148 0.00167 0.01315 1.02577 d24 5.16709 -0.00009 0.01181 0.00000 0.01181 5.17891 d25 3.25643 -0.00039 -0.02093 -0.10941 -0.13034 3.12609 d26 1.17902 -0.00089 -0.02301 -0.11626 -0.13927 1.03975 d27 5.31934 -0.00051 -0.02284 -0.11642 -0.13926 5.18008 d28 3.28924 -0.00009 -0.00433 -0.01872 -0.02304 3.26620 d29 1.21316 -0.00017 -0.00544 -0.01906 -0.02451 1.18866 d30 5.34324 -0.00029 -0.00614 -0.02174 -0.02788 5.31536 d31 3.09947 -0.00005 0.02039 0.03985 0.06024 3.15971 d32 1.04858 0.00021 0.01944 0.03588 0.05533 1.10390 d33 5.21102 -0.00023 0.02125 0.04023 0.06147 5.27249 d34 2.25575 0.00015 -0.12305 -0.07890 -0.20195 2.05380 d35 0.13154 0.00017 -0.12877 -0.08026 -0.20903 -0.07749 d36 4.30385 -0.00003 -0.11872 -0.07768 -0.19640 4.10744 d37 0.20006 0.00004 0.01475 0.06252 0.07727 0.27733 d38 4.39128 -0.00008 0.01445 0.06067 0.07512 4.46639 d39 2.28241 0.00000 0.01453 0.06088 0.07541 2.35782 d5 7.15497 0.00200 0.01339 -0.00716 0.00623 7.16120 d9 3.14159 0.02501 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.004948 0.002500 NO RMS Force 0.000874 0.001667 YES Maximum Displacement 0.209029 0.010000 NO RMS Displacement 0.042509 0.006667 NO Predicted change in Energy=-3.508770D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.363328( 1) 3 3 N 2 1.344215( 2) 1 121.346( 42) 4 4 C 3 1.343174( 3) 2 119.346( 43) 1 -0.278( 82) 0 5 5 C 4 1.364701( 4) 3 121.574( 44) 2 0.013( 83) 0 6 6 C 1 1.404479( 5) 2 121.315( 45) 3 0.984( 84) 0 7 7 C 6 1.519510( 6) 1 121.039( 46) 2 181.909( 85) 0 8 8 Si 7 1.969219( 7) 6 114.614( 47) 1 410.307( 86) 0 9 9 C 8 1.890840( 8) 7 114.839( 48) 6 332.214( 87) 0 10 10 C 8 1.881179( 9) 7 106.892( 49) 6 214.717( 88) 0 11 11 C 8 1.881765( 10) 7 111.253( 50) 6 92.128( 89) 0 12 12 Si 7 1.940885( 11) 6 115.388( 51) 1 180.000( 90) 0 13 13 C 12 1.881077( 12) 7 111.005( 52) 6 180.602( 91) 0 14 14 C 12 1.890045( 13) 7 107.858( 53) 6 64.891( 92) 0 15 15 C 12 1.895620( 14) 7 111.987( 54) 6 304.026( 93) 0 16 16 C 3 1.495444( 15) 2 120.897( 55) 1 178.392( 94) 0 17 17 H 1 1.065031( 16) 2 118.234( 56) 3 179.223( 95) 0 18 18 H 2 1.068658( 17) 1 121.754( 57) 6 180.693( 96) 0 19 19 H 4 1.069506( 18) 3 116.746( 58) 2 180.027( 97) 0 20 20 H 5 1.064658( 19) 4 117.572( 59) 3 179.948( 98) 0 21 21 H 7 1.095480( 20) 6 106.312( 60) 1 297.962( 99) 0 22 22 H 9 1.089284( 21) 8 106.530( 61) 7 177.096(100) 0 23 23 H 9 1.085640( 22) 8 114.273( 62) 7 59.437(101) 0 24 24 H 9 1.087319( 23) 8 113.526( 63) 7 293.821(102) 0 25 25 H 10 1.088486( 24) 8 109.265( 64) 7 176.602(103) 0 26 26 H 10 1.088785( 25) 8 111.092( 65) 7 58.772(104) 0 27 27 H 10 1.083415( 26) 8 114.191( 66) 7 296.730(105) 0 28 28 H 11 1.088579( 27) 8 108.632( 67) 7 179.112(106) 0 29 29 H 11 1.084141( 28) 8 114.402( 68) 7 59.573(107) 0 30 30 H 11 1.087294( 29) 8 111.635( 69) 7 296.797(108) 0 31 31 H 13 1.089111( 30) 12 107.871( 70) 7 187.139(109) 0 32 32 H 13 1.084607( 31) 12 114.456( 71) 7 68.105(110) 0 33 33 H 13 1.086927( 32) 12 112.069( 72) 7 304.547(111) 0 34 34 H 14 1.088771( 33) 12 109.939( 73) 7 181.038(112) 0 35 35 H 14 1.088463( 34) 12 110.290( 74) 7 63.249(113) 0 36 36 H 14 1.086622( 35) 12 114.855( 75) 7 302.091(114) 0 37 37 H 15 1.088627( 36) 12 110.712( 76) 7 117.674(115) 0 38 38 H 15 1.084813( 37) 12 114.432( 77) 7 -4.440(116) 0 39 39 H 15 1.087349( 38) 12 109.872( 78) 7 235.339(117) 0 40 40 H 16 1.077710( 39) 3 108.800( 79) 2 15.890(118) 0 41 41 H 16 1.079567( 40) 3 109.084( 80) 2 255.906(119) 0 42 42 H 16 1.078813( 41) 3 108.970( 81) 2 135.093(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.363328 3 7 0 1.148011 0.000000 2.062601 4 6 0 2.319257 -0.005688 1.405132 5 6 0 2.373210 -0.011221 0.041508 6 6 0 1.199695 -0.020598 -0.729977 7 6 0 1.193479 0.022875 -2.248852 8 14 0 0.094872 1.461796 -3.023703 9 6 0 -1.362165 2.013354 -1.952206 10 6 0 -0.649489 0.785448 -4.613457 11 6 0 1.116997 3.012384 -3.326973 12 14 0 2.942465 -0.013519 -3.089542 13 6 0 2.791794 0.063505 -4.962992 14 6 0 3.738549 -1.682706 -2.699239 15 6 0 4.057305 1.388608 -2.469422 16 6 0 1.136551 0.036014 3.557567 17 1 0 -0.938227 -0.012727 -0.503843 18 1 0 -0.908684 0.004609 1.925735 19 1 0 3.206479 -0.005911 2.002359 20 1 0 3.335701 -0.014702 -0.413570 21 1 0 0.667526 -0.879107 -2.580330 22 1 0 -1.839303 2.838797 -2.479010 23 1 0 -1.079587 2.387881 -0.973179 24 1 0 -2.124189 1.247685 -1.828377 25 1 0 -1.314699 1.531517 -5.044362 26 1 0 -1.249762 -0.101768 -4.418586 27 1 0 0.080730 0.529137 -5.371661 28 1 0 0.474143 3.771845 -3.768519 29 1 0 1.953818 2.872327 -4.001864 30 1 0 1.503901 3.425423 -2.398581 31 1 0 3.784436 -0.088278 -5.384640 32 1 0 2.424853 1.009798 -5.345427 33 1 0 2.157772 -0.727755 -5.354570 34 1 0 4.732429 -1.732406 -3.141003 35 1 0 3.154729 -2.490726 -3.136284 36 1 0 3.845195 -1.901370 -1.640201 37 1 0 4.936645 0.988161 -1.967911 38 1 0 3.572159 2.079804 -1.788467 39 1 0 4.416702 1.975031 -3.311604 40 1 0 0.148711 -0.220689 3.903597 41 1 0 1.396706 1.030063 3.888703 42 1 0 1.845827 -0.685901 3.931202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363328 0.000000 3 N 2.360562 1.344215 0.000000 4 C 2.711712 2.319641 1.343174 0.000000 5 C 2.373599 2.716516 2.363483 1.364701 0.000000 6 C 1.404479 2.412804 2.793133 2.410878 1.404427 7 C 2.546027 3.804308 4.311754 3.823584 2.576564 8 Si 3.359855 4.625137 5.395965 5.168750 4.093425 9 C 3.117723 4.111186 5.145217 5.375976 4.693274 10 C 4.724696 6.063062 6.958282 6.757422 5.607146 11 C 4.625029 5.685162 6.174377 5.739948 4.697545 12 Si 4.266562 5.337259 5.455715 4.537680 3.182379 13 C 5.694685 6.915235 7.215609 6.386006 5.022531 14 C 4.908578 5.771715 5.676047 4.655388 3.488511 15 C 4.948535 5.751516 5.561606 4.469568 3.331737 16 C 3.734880 2.471382 1.495444 2.456321 3.727496 17 H 1.065031 2.089679 3.307445 3.775638 3.356043 18 H 2.129363 1.068658 2.061250 3.269670 3.784362 19 H 3.780341 3.269541 2.059357 1.069506 2.130563 20 H 3.361273 3.779482 3.304183 2.083486 1.064658 21 H 2.806514 4.095224 4.749790 4.401702 3.246016 22 H 4.193721 5.119118 6.132622 6.361704 5.676344 23 H 2.795453 3.510947 4.458714 4.789329 4.325169 24 H 3.067875 4.031858 5.234857 5.636554 5.030697 25 H 5.433191 6.718070 7.675898 7.560727 6.468909 26 H 4.593056 5.916316 6.911256 6.831019 5.746874 27 H 5.398263 6.756225 7.529099 7.156952 5.903377 28 H 5.352883 6.386508 6.977312 6.666398 5.695116 29 H 5.299300 6.391632 6.758500 6.136133 4.983934 30 H 4.443921 5.305394 5.635807 5.187057 4.303516 31 H 6.582104 7.737236 7.900628 6.946551 5.607190 32 H 5.955938 7.204651 7.584781 6.827328 5.483085 33 H 5.818679 7.093360 7.520882 6.800075 5.447705 34 H 5.938267 6.759150 6.551853 5.428839 4.319349 35 H 5.098265 6.033451 6.104018 5.243842 4.105738 36 H 4.592493 5.236594 4.959915 3.898223 2.927038 37 H 5.405515 6.036893 5.619184 4.383591 3.407011 38 H 4.503834 5.198049 5.003279 4.014737 3.026330 39 H 5.862997 6.727778 6.592964 5.529025 4.400502 40 H 3.912657 2.554170 2.106316 3.316598 4.461838 41 H 4.258384 3.064203 2.111286 2.844646 4.103503 42 H 4.396804 3.235972 2.109284 2.658544 3.982844 6 7 8 9 10 6 C 0.000000 7 C 1.519510 0.000000 8 Si 2.946066 1.969219 0.000000 9 C 3.491981 3.252894 1.890840 0.000000 10 C 4.376140 3.093445 1.881179 3.016275 0.000000 11 C 3.993771 3.178892 1.881765 3.005710 3.120058 12 Si 2.933401 1.940885 3.207752 4.891992 3.982813 13 C 4.523302 3.150050 3.604088 5.488362 3.533526 14 C 3.617509 3.096650 4.823852 6.343201 5.386176 15 C 3.630077 3.180468 4.001683 5.479824 5.207168 16 C 4.288383 5.806714 6.814035 6.364830 8.397454 17 H 2.149863 2.755086 3.096967 2.526358 4.196353 18 H 3.390975 4.674036 5.256183 4.390801 6.590746 19 H 3.390141 4.703806 6.090777 6.370912 7.698295 20 H 2.159321 2.821133 4.415407 5.343253 5.844744 21 H 2.108091 1.095480 2.450375 3.588943 2.939196 22 H 4.524463 4.144895 2.435950 1.089284 3.191827 23 H 3.324912 3.519577 2.538037 1.085640 4.000550 24 H 3.723336 3.561443 2.529601 1.087319 3.185134 25 H 5.229259 4.047447 2.464713 3.129832 1.088486 26 H 4.428573 3.269970 2.489672 3.251062 1.088785 27 H 4.806196 3.353572 2.526452 3.997188 1.083415 28 H 4.913429 4.108723 2.456608 3.124630 3.300763 29 H 4.432037 3.430822 2.530233 3.991826 3.392096 30 H 3.840812 3.419958 2.496393 3.226070 4.063525 31 H 5.324598 4.069223 4.646465 6.533449 4.584519 32 H 4.885192 3.475496 3.320168 5.182912 3.168232 33 H 4.775441 3.337482 3.805605 5.610678 3.274102 34 H 4.606901 4.049828 5.632372 7.251760 6.121498 35 H 3.964089 3.309415 4.999782 6.487765 5.233299 36 H 3.371125 3.332383 5.223972 6.522193 6.021746 37 H 4.063848 3.875822 4.978132 6.381714 6.184246 38 H 3.340759 3.178212 3.741560 4.937487 5.241969 39 H 4.582190 3.915293 4.361710 5.936728 5.364347 40 H 4.755482 6.245278 7.128895 6.447024 8.613341 41 H 4.740771 6.222967 7.047165 6.534099 8.748341 42 H 4.752548 6.254678 7.486598 7.224381 9.022343 11 12 13 14 15 11 C 0.000000 12 Si 3.541863 0.000000 13 C 3.765288 1.881077 0.000000 14 C 5.413913 1.890045 3.011673 0.000000 15 C 3.466620 1.895620 3.094399 3.096351 0.000000 16 C 7.500404 6.888239 8.679892 6.990852 6.832636 17 H 4.620099 4.663219 5.814025 5.429625 5.548206 18 H 6.382871 6.323345 7.819948 6.770096 6.774505 19 H 6.471307 5.098747 6.978029 5.019936 4.760821 20 H 4.751191 2.704711 4.582488 2.858112 2.591625 21 H 3.987882 2.486742 3.328380 3.176648 4.079882 22 H 3.080404 5.601228 5.943019 7.183656 6.072325 23 H 3.279532 5.140293 6.025688 6.539372 5.442881 24 H 3.983120 5.371420 5.949369 6.611905 6.216243 25 H 3.324987 4.932737 4.361762 6.431651 5.958956 26 H 4.060925 4.398740 4.081405 5.508064 5.846830 27 H 3.379515 3.700280 2.780952 5.041203 4.997483 28 H 1.088579 4.569748 4.533217 6.446071 4.495166 29 H 1.084141 3.184001 3.084713 5.062650 2.995740 30 H 1.087294 3.791202 4.420110 5.583639 3.267033 31 H 4.578573 2.445808 1.089111 3.123409 3.279351 32 H 3.129696 2.530636 1.084607 3.997210 3.328634 33 H 4.379841 2.501245 1.086927 3.234435 4.051085 34 H 5.968162 2.482174 3.211074 1.088771 3.263056 35 H 5.871365 2.486724 3.161119 1.088463 4.038388 36 H 5.867985 2.545485 4.001415 1.086622 3.399493 37 H 4.531472 2.497633 3.798142 3.017251 1.088627 38 H 3.043768 2.543877 3.840839 3.874748 1.084813 39 H 3.458958 2.485360 3.003554 3.770135 1.087349 40 H 7.979441 7.533390 9.256514 7.656492 7.647373 41 H 7.488245 7.223181 9.012936 7.499621 6.901674 42 H 8.178607 7.137616 8.975698 6.966977 7.082529 16 17 18 19 20 16 C 0.000000 17 H 4.560936 0.000000 18 H 2.616648 2.429820 0.000000 19 H 2.589408 4.843520 4.115890 0.000000 20 H 4.539687 4.274882 4.846393 2.419398 0.000000 21 H 6.223441 2.764209 4.854896 5.311289 3.544179 22 H 7.290512 3.583910 5.319817 7.323588 6.260125 23 H 5.565088 2.450138 3.756714 5.740594 5.057700 24 H 6.411627 2.179342 4.137155 6.682968 5.779766 25 H 9.068536 4.810689 7.146926 8.512403 6.742495 26 H 8.326614 3.928129 6.354374 7.816380 6.088859 27 H 9.004946 5.002753 7.382822 8.027001 5.955944 28 H 8.250258 5.193832 6.966263 7.418903 5.812240 29 H 8.115270 5.378068 7.180123 6.775257 4.808367 30 H 6.862852 4.623300 6.018492 5.834474 4.373811 31 H 9.326833 6.792013 8.687669 7.410032 4.991825 32 H 9.048276 5.983043 8.061804 7.458724 5.118834 33 H 9.002912 5.798795 7.933622 7.466274 5.129273 34 H 7.805671 6.486004 7.778896 5.635910 3.512869 35 H 7.434050 5.460999 6.954284 5.708120 3.684646 36 H 6.173087 5.266822 6.240836 4.155595 2.307320 37 H 6.773345 6.136725 7.091948 4.443500 2.446371 38 H 6.220076 5.135419 6.178972 4.342153 2.516587 39 H 7.855234 6.364745 7.724768 5.798877 3.677799 40 H 1.077710 4.544250 2.254059 3.607045 5.370033 41 H 1.079567 5.082695 3.196815 2.811905 4.833300 42 H 1.078813 5.279560 3.476498 2.456460 4.641904 21 22 23 24 25 21 H 0.000000 22 H 4.485227 0.000000 23 H 4.038384 1.745858 0.000000 24 H 3.589199 1.742447 1.767089 0.000000 25 H 3.976402 2.926640 4.166913 3.328422 0.000000 26 H 2.767568 3.571615 4.254191 3.048743 1.750266 27 H 3.181039 4.169950 4.914052 4.234719 1.749031 28 H 4.804221 2.808104 3.484732 4.109363 3.137961 29 H 4.212904 4.087539 4.313834 4.898331 3.683445 30 H 4.388797 3.395234 3.127727 4.269744 4.304828 31 H 4.266696 6.974016 7.017910 7.024504 5.361035 32 H 3.781788 5.453862 5.770335 5.755000 3.787754 33 H 3.152800 6.079946 6.275688 5.888259 4.154346 34 H 4.191170 8.032545 7.446861 7.590595 7.130477 35 H 3.015390 7.333224 6.812433 6.599493 6.308326 36 H 3.467917 7.448913 6.564759 6.751704 7.070893 37 H 4.699694 7.042694 6.256497 7.066979 6.988496 38 H 4.221267 5.507889 4.732689 5.756943 5.897698 39 H 4.768353 6.370001 5.987309 6.746277 6.004008 40 H 6.537888 7.351893 5.665360 6.338590 9.234596 41 H 6.784174 7.368246 5.622597 6.717817 9.348948 42 H 6.620104 8.191124 6.485302 7.257585 9.770702 26 27 28 29 30 26 H 0.000000 27 H 1.754024 0.000000 28 H 4.289442 3.638680 0.000000 29 H 4.391106 3.297778 1.747289 0.000000 30 H 4.909598 4.387835 1.748468 1.754668 0.000000 31 H 5.126070 3.754838 5.335769 3.745452 5.144267 32 H 3.949355 2.393039 3.731061 2.344366 3.920115 33 H 3.588762 2.427792 5.059305 3.851233 5.139485 34 H 6.330703 5.632824 6.987385 5.446588 6.130072 35 H 5.172132 4.854477 6.841421 5.563609 6.186296 36 H 6.075901 5.831154 6.933909 5.651809 5.867838 37 H 6.742802 5.947783 5.559227 4.072383 4.231956 38 H 5.909966 5.237740 4.047383 2.854163 2.541775 39 H 6.135741 5.013492 4.356729 2.710609 3.379595 40 H 8.439704 9.305765 8.654917 8.678794 7.405951 41 H 8.791808 9.366807 8.185447 8.121907 6.728981 42 H 8.924284 9.546473 9.002151 8.695182 7.555531 31 32 33 34 35 31 H 0.000000 32 H 1.748077 0.000000 33 H 1.748105 1.757983 0.000000 34 H 2.938665 4.207620 3.540912 0.000000 35 H 3.350133 4.203177 3.003794 1.750488 0.000000 36 H 4.160747 4.921480 4.245150 1.751610 1.749957 37 H 3.763023 4.209178 4.704887 2.969736 4.079580 38 H 4.204533 3.887569 4.753942 4.208150 4.783367 39 H 2.992404 3.005923 4.072042 3.724765 4.643952 40 H 9.975338 9.604133 9.487206 8.539446 7.984305 41 H 9.640894 9.291214 9.439663 8.256818 8.052145 42 H 9.534163 9.448096 9.291104 7.709976 7.410801 36 37 38 39 40 36 H 0.000000 37 H 3.106130 0.000000 38 H 3.993279 1.756618 0.000000 39 H 4.259893 1.746357 1.744757 0.000000 40 H 6.871854 7.672042 7.029356 8.665798 0.000000 41 H 6.719909 6.843453 6.169669 7.864971 1.766945 42 H 6.042795 6.866962 6.583613 8.133155 1.759939 41 42 41 H 0.000000 42 H 1.774274 0.000000 Interatomic angles: C1-C2-N3=121.3463 C2-N3-C4=119.3461 N3-C4-C5=121.5737 C2-C1-C6=121.3155 C1-C6-C7=121.0388 C6-C7-Si8=114.6141 C7-Si8-C9=114.8388 C7-Si8-C10=106.8916 C9-Si8-C10=106.1921 C7-Si8-C11=111.2532 C9-Si8-C11=105.6358 C10-Si8-C11=112.0237 C6-C7-Si12=115.3878 Si8-C7-Si12=110.2426 C7-Si12-C13=111.0047 C7-Si12-C14=107.8585 C13-Si12-C14=105.9958 C7-Si12-C15=111.9872 C13-Si12-C15=110.037 C14-Si12-C15=109.753 C2-N3-C16=120.8971 C4-N3-C16=119.7435 C2-C1-H17=118.2343 C6-C1-H17=120.4266 C1-C2-H18=121.7541 N3-C2-H18=116.899 N3-C4-H19=116.7462 C5-C4-H19=121.6801 C4-C5-H20=117.5716 C6-C7-H21=106.312 Si8-C7-H21=102.3996 Si12-C7-H21=106.6269 Si8-C9-H22=106.5303 Si8-C9-H23=114.2732 H22-C9-H23=106.7814 Si8-C9-H24=113.5262 H22-C9-H24=106.3624 H23-C9-H24=108.823 Si8-C10-H25=109.2648 Si8-C10-H26=111.0923 H25-C10-H26=107.0045 Si8-C10-H27=114.1909 H25-C10-H27=107.2782 H26-C10-H27=107.702 Si8-C11-H28=108.6315 Si8-C11-H29=114.402 H28-C11-H29=107.0648 Si8-C11-H30=111.6352 H28-C11-H30=106.9449 H29-C11-H30=107.8151 Si12-C13-H31=107.8707 Si12-C13-H32=114.4561 H31-C13-H32=107.0636 Si12-C13-H33=112.0685 H31-C13-H33=106.9011 H32-C13-H33=108.1055 Si12-C14-H34=109.9387 Si12-C14-H35=110.2897 H34-C14-H35=107.0269 Si12-C14-H36=114.8547 H34-C14-H36=107.2577 H35-C14-H36=107.1329 Si12-C15-H37=110.712 Si12-C15-H38=114.4322 H37-C15-H38=107.8446 Si12-C15-H39=109.8724 H37-C15-H39=106.751 H38-C15-H39=106.8803 N3-C16-H40=108.7999 N3-C16-H41=109.0844 H40-C16-H41=109.9821 N3-C16-H42=108.9701 H40-C16-H42=109.3926 H41-C16-H42=110.579 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.756092 1.035966 -0.776869 2 6 0 -3.101746 1.001333 -0.560814 3 7 0 -3.690705 -0.062050 0.012995 4 6 0 -2.939224 -1.114473 0.376036 5 6 0 -1.589263 -1.131252 0.176707 6 6 0 -0.932534 -0.046670 -0.427282 7 6 0 0.571932 0.015491 -0.631315 8 14 0 1.432800 1.628698 0.099637 9 6 0 0.320654 3.155826 0.178911 10 6 0 2.845600 2.068366 -1.062053 11 6 0 2.030213 1.344355 1.861252 12 14 0 1.551093 -1.571141 -0.091982 13 6 0 3.397296 -1.354579 -0.380228 14 6 0 1.012229 -2.993919 -1.213409 15 6 0 1.225356 -2.024559 1.719560 16 6 0 -5.162472 -0.074750 0.277747 17 1 0 -1.343234 1.898067 -1.246572 18 1 0 -3.736385 1.816582 -0.834003 19 1 0 -3.450491 -1.937825 0.828297 20 1 0 -1.055665 -1.997770 0.489621 21 1 0 0.731773 0.131295 -1.708866 22 1 0 0.909236 3.943912 0.646919 23 1 0 -0.570536 3.027904 0.785566 24 1 0 0.028550 3.531248 -0.798840 25 1 0 3.312296 2.992607 -0.726231 26 1 0 2.481343 2.244576 -2.072854 27 1 0 3.624006 1.316926 -1.118713 28 1 0 2.511179 2.254022 2.216473 29 1 0 2.751377 0.541607 1.965560 30 1 0 1.203366 1.138567 2.536666 31 1 0 3.880670 -2.310515 -0.183511 32 1 0 3.869306 -0.620733 0.264017 33 1 0 3.621775 -1.093194 -1.411100 34 1 0 1.529256 -3.908409 -0.927380 35 1 0 1.283766 -2.784009 -2.246345 36 1 0 -0.052996 -3.208056 -1.199635 37 1 0 0.754201 -3.003212 1.792774 38 1 0 0.603128 -1.315177 2.254751 39 1 0 2.166954 -2.088873 2.259547 40 1 0 -5.625560 0.710419 -0.297161 41 1 0 -5.333072 0.089480 1.331022 42 1 0 -5.565515 -1.027720 -0.027611 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5690417 0.3044230 0.2322295 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1424.9778776445 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.66162765 A.U. after 12 cycles Convg = 0.2983D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000632281 -0.010600778 -0.000049023 2 6 -0.000060408 0.000068031 -0.000158996 3 7 0.000455688 0.000216169 0.000074772 4 6 -0.000139297 -0.000005662 -0.000029849 5 6 0.000109310 -0.000338023 0.000135998 6 6 0.000969534 0.012326816 -0.000090206 7 6 -0.000398721 0.005503172 0.000333577 8 14 -0.000067553 -0.000157387 0.000483803 9 6 -0.000137807 0.000108145 -0.000226218 10 6 0.000134968 0.000175451 0.000005172 11 6 -0.000045914 -0.000008554 -0.000441681 12 14 -0.000244063 -0.007529977 0.000038460 13 6 0.000100375 0.000537744 0.000073744 14 6 -0.000039113 -0.000158704 -0.000190559 15 6 0.000096105 -0.000363670 -0.000522101 16 6 -0.000268853 -0.000111546 -0.000030786 17 1 0.000152645 -0.000237106 0.000158892 18 1 -0.000014818 -0.000047382 0.000046030 19 1 -0.000019667 0.000061018 -0.000041177 20 1 -0.000287328 0.000033483 0.000240707 21 1 0.000310274 0.000069605 -0.000158541 22 1 -0.000089169 -0.000000544 -0.000058105 23 1 0.000230590 0.000064662 -0.000057896 24 1 0.000039675 0.000052361 0.000014815 25 1 0.000023935 0.000064839 -0.000026991 26 1 -0.000041283 0.000026506 0.000044807 27 1 -0.000014976 0.000008814 0.000017002 28 1 -0.000012804 0.000019245 -0.000081131 29 1 0.000111628 0.000044307 0.000166336 30 1 0.000083210 0.000055410 0.000254193 31 1 0.000002313 0.000030416 0.000017600 32 1 -0.000027704 -0.000138742 -0.000079987 33 1 0.000002717 -0.000084795 0.000066148 34 1 -0.000016126 -0.000047924 0.000001120 35 1 0.000066456 -0.000051900 -0.000062707 36 1 0.000104604 0.000187432 -0.000002305 37 1 0.000075137 0.000189583 -0.000166183 38 1 -0.000640404 0.000113608 0.000239066 39 1 0.000118537 -0.000085443 0.000044628 40 1 -0.000062959 -0.000004930 0.000039250 41 1 0.000053716 -0.000046725 0.000014517 42 1 0.000019829 0.000062975 -0.000036193 ------------------------------------------------------------------- Cartesian Forces: Max 0.012326816 RMS 0.001681349 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000254( 1) 3 N 2 0.000072( 2) 1 0.001571( 42) 4 C 3 -0.000442( 3) 2 -0.000017( 43) 1 -0.001198( 82) 0 5 C 4 -0.000382( 4) 3 -0.000227( 44) 2 -0.000678( 83) 0 6 C 1 0.000622( 5) 2 0.001934( 45) 3 -0.000306( 84) 0 7 C 6 0.000236( 6) 1 -0.000852( 46) 2 0.000306( 85) 0 8 Si 7 0.000174( 7) 6 0.000451( 47) 1 0.002743( 86) 0 9 C 8 -0.000153( 8) 7 0.001124( 48) 6 0.000656( 87) 0 10 C 8 -0.000174( 9) 7 0.000713( 49) 6 -0.000412( 88) 0 11 C 8 0.000181( 10) 7 -0.000191( 50) 6 -0.000132( 89) 0 12 Si 7 0.000013( 11) 6 0.001690( 51) 1 0.022465( 90) 0 13 C 12 -0.000069( 12) 7 0.000205( 52) 6 0.000680( 91) 0 14 C 12 0.000059( 13) 7 0.000756( 53) 6 0.000258( 92) 0 15 C 12 -0.000446( 14) 7 -0.000847( 54) 6 -0.001454( 93) 0 16 C 3 -0.000014( 15) 2 -0.000603( 55) 1 0.000273( 94) 0 17 H 1 -0.000207( 16) 2 -0.000139( 56) 3 -0.000424( 95) 0 18 H 2 0.000037( 17) 1 0.000064( 57) 6 0.000081( 96) 0 19 H 4 -0.000039( 18) 3 0.000046( 58) 2 -0.000110( 97) 0 20 H 5 -0.000363( 19) 4 -0.000191( 59) 3 -0.000057( 98) 0 21 H 7 -0.000158( 20) 6 0.000439( 60) 1 -0.000471( 99) 0 22 H 9 0.000067( 21) 8 0.000036( 61) 7 0.000160( 100) 0 23 H 9 0.000030( 22) 8 -0.000459( 62) 7 0.000184( 101) 0 24 H 9 -0.000063( 23) 8 0.000041( 63) 7 0.000025( 102) 0 25 H 10 0.000040( 24) 8 -0.000051( 64) 7 0.000111( 103) 0 26 H 10 0.000009( 25) 8 -0.000076( 65) 7 0.000105( 104) 0 27 H 10 -0.000024( 26) 8 -0.000004( 66) 7 -0.000005( 105) 0 28 H 11 0.000054( 27) 8 0.000010( 67) 7 -0.000126( 106) 0 29 H 11 -0.000023( 28) 8 0.000180( 68) 7 -0.000343( 107) 0 30 H 11 0.000268( 29) 8 -0.000108( 69) 7 0.000026( 108) 0 31 H 13 -0.000009( 30) 12 -0.000030( 70) 7 -0.000060( 109) 0 32 H 13 -0.000083( 31) 12 0.000249( 71) 7 -0.000127( 110) 0 33 H 13 0.000036( 32) 12 -0.000184( 72) 7 -0.000089( 111) 0 34 H 14 -0.000013( 33) 12 0.000088( 73) 7 -0.000046( 112) 0 35 H 14 0.000028( 34) 12 0.000112( 74) 7 0.000165( 113) 0 36 H 14 -0.000030( 35) 12 -0.000248( 75) 7 -0.000326( 114) 0 37 H 15 -0.000086( 36) 12 0.000353( 76) 7 0.000347( 115) 0 38 H 15 0.000509( 37) 12 -0.000957( 77) 7 -0.000110( 116) 0 39 H 15 -0.000041( 38) 12 0.000077( 78) 7 -0.000275( 117) 0 40 H 16 0.000071( 39) 3 0.000036( 79) 2 -0.000020( 118) 0 41 H 16 -0.000026( 40) 3 0.000046( 80) 2 -0.000124( 119) 0 42 H 16 -0.000042( 41) 3 -0.000046( 81) 2 0.000113( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.022464945 RMS 0.002112868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 17 out of a maximum of 130 on scan point 8 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 16 17 Trust test= 9.65D-01 RLast= 4.66D-01 DXMaxT set to 4.00D-01 Eigenvalues --- 0.00024 0.00097 0.00176 0.00283 0.00602 Eigenvalues --- 0.00733 0.00983 0.02317 0.03588 0.04066 Eigenvalues --- 0.04667 0.06766 0.07557 0.07680 0.07774 Eigenvalues --- 0.07888 0.07997 0.08083 0.08180 0.08278 Eigenvalues --- 0.08448 0.08662 0.09010 0.09332 0.09582 Eigenvalues --- 0.09758 0.10588 0.13101 0.13241 0.15836 Eigenvalues --- 0.16756 0.17679 0.17827 0.18320 0.18598 Eigenvalues --- 0.18708 0.19314 0.19606 0.19884 0.20068 Eigenvalues --- 0.20520 0.20812 0.21251 0.21778 0.22272 Eigenvalues --- 0.23060 0.24296 0.26096 0.27335 0.28275 Eigenvalues --- 0.29933 0.30116 0.30222 0.30630 0.31086 Eigenvalues --- 0.31445 0.31506 0.31733 0.32304 0.32457 Eigenvalues --- 0.32604 0.32905 0.33145 0.33585 0.33741 Eigenvalues --- 0.33821 0.34113 0.34245 0.34520 0.35098 Eigenvalues --- 0.35136 0.35688 0.36234 0.36404 0.37622 Eigenvalues --- 0.37756 0.38329 0.38343 0.38363 0.38405 Eigenvalues --- 0.38439 0.38499 0.38521 0.38545 0.38587 Eigenvalues --- 0.38618 0.38758 0.38982 0.39180 0.39289 Eigenvalues --- 0.39452 0.39516 0.39880 0.40025 0.40548 Eigenvalues --- 0.40741 0.41134 0.41238 0.41281 0.41321 Eigenvalues --- 0.41617 0.43909 0.44691 0.46435 0.47271 Eigenvalues --- 0.48859 0.49487 0.50115 0.51850 0.56235 Eigenvalues --- 0.58083 0.60249 0.61846 0.76023 0.84113 Eigenvalues --- 0.96091 2.12180 3.47135 24.160141000.00000 RFO step: Lambda=-1.11682564D-04. Quartic linear search produced a step of 0.10167. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57632 0.00025 -0.00002 -0.00057 -0.00059 2.57573 r2 2.54020 0.00007 0.00005 0.00030 0.00035 2.54055 r3 2.53823 -0.00044 -0.00001 -0.00058 -0.00059 2.53764 r4 2.57891 -0.00038 0.00004 0.00016 0.00020 2.57911 r5 2.65408 0.00062 0.00000 0.00117 0.00117 2.65525 r6 2.87146 0.00024 0.00011 -0.00046 -0.00034 2.87111 r7 3.72128 0.00017 -0.00035 0.00100 0.00065 3.72194 r8 3.57317 -0.00015 -0.00001 -0.00069 -0.00071 3.57246 r9 3.55491 -0.00017 0.00000 -0.00100 -0.00099 3.55392 r10 3.55602 0.00018 -0.00011 0.00117 0.00106 3.55708 r11 3.66774 0.00001 -0.00035 0.00161 0.00127 3.66901 r12 3.55472 -0.00007 0.00001 -0.00012 -0.00010 3.55461 r13 3.57167 0.00006 -0.00022 0.00034 0.00013 3.57179 r14 3.58220 -0.00045 0.00048 -0.00223 -0.00175 3.58045 r15 2.82598 -0.00001 0.00001 -0.00010 -0.00010 2.82588 r16 2.01262 -0.00021 0.00006 -0.00040 -0.00034 2.01228 r17 2.01947 0.00004 0.00000 0.00004 0.00005 2.01952 r18 2.02107 -0.00004 -0.00001 -0.00005 -0.00006 2.02101 r19 2.01191 -0.00036 0.00007 -0.00078 -0.00071 2.01120 r20 2.07016 -0.00016 0.00000 -0.00086 -0.00086 2.06930 r21 2.05845 0.00007 0.00000 0.00024 0.00024 2.05869 r22 2.05156 0.00003 0.00002 0.00015 0.00017 2.05174 r23 2.05474 -0.00006 0.00000 -0.00032 -0.00032 2.05442 r24 2.05694 0.00004 0.00000 0.00034 0.00034 2.05728 r25 2.05751 0.00001 0.00001 0.00010 0.00011 2.05762 r26 2.04736 -0.00002 -0.00006 -0.00035 -0.00042 2.04694 r27 2.05712 0.00005 0.00005 0.00014 0.00019 2.05730 r28 2.04873 -0.00002 -0.00014 -0.00042 -0.00055 2.04818 r29 2.05469 0.00027 0.00008 0.00084 0.00092 2.05561 r30 2.05812 -0.00001 0.00002 0.00002 0.00003 2.05816 r31 2.04961 -0.00008 -0.00007 -0.00057 -0.00064 2.04897 r32 2.05399 0.00004 -0.00002 0.00051 0.00049 2.05449 r33 2.05748 -0.00001 -0.00001 -0.00001 -0.00001 2.05747 r34 2.05690 0.00003 -0.00002 -0.00019 -0.00022 2.05668 r35 2.05342 -0.00003 0.00008 0.00008 0.00016 2.05358 r36 2.05721 -0.00009 -0.00002 -0.00034 -0.00036 2.05685 r37 2.05000 0.00051 -0.00019 0.00201 0.00182 2.05182 r38 2.05479 -0.00004 0.00033 -0.00088 -0.00055 2.05424 r39 2.03658 0.00007 0.00001 0.00017 0.00018 2.03676 r40 2.04009 -0.00003 0.00002 -0.00028 -0.00026 2.03982 r41 2.03866 -0.00004 -0.00003 0.00011 0.00008 2.03874 a1 2.11789 0.00157 -0.00004 0.00020 0.00016 2.11806 a2 2.08298 -0.00002 0.00006 -0.00054 -0.00048 2.08250 a3 2.12186 -0.00023 0.00000 0.00038 0.00039 2.12225 a4 2.11735 0.00193 -0.00007 0.00068 0.00061 2.11796 a5 2.11253 -0.00085 -0.00023 -0.00141 -0.00164 2.11089 a6 2.00039 0.00045 -0.00016 -0.00049 -0.00065 1.99974 a7 2.00431 0.00112 -0.00012 0.00368 0.00357 2.00788 a8 1.86561 0.00071 -0.00005 0.00214 0.00209 1.86770 a9 1.94174 -0.00019 0.00011 0.00101 0.00112 1.94285 a10 2.01390 0.00169 -0.00089 0.00126 0.00037 2.01427 a11 1.93740 0.00021 0.00072 -0.00005 0.00067 1.93807 a12 1.88249 0.00076 0.00015 0.00497 0.00513 1.88761 a13 1.95455 -0.00085 -0.00188 -0.00405 -0.00592 1.94862 a14 2.11005 -0.00060 -0.00012 -0.00081 -0.00093 2.10913 a15 2.06358 -0.00014 0.00015 -0.00080 -0.00065 2.06292 a16 2.12501 0.00006 0.00006 -0.00006 0.00000 2.12501 a17 2.03761 0.00005 0.00000 0.00022 0.00022 2.03783 a18 2.05201 -0.00019 0.00008 -0.00077 -0.00069 2.05132 a19 1.85549 0.00044 -0.00008 0.00330 0.00322 1.85871 a20 1.85930 0.00004 0.00009 -0.00060 -0.00051 1.85880 a21 1.99444 -0.00046 -0.00019 -0.00242 -0.00261 1.99183 a22 1.98141 0.00004 0.00011 0.00190 0.00201 1.98342 a23 1.90703 -0.00005 -0.00011 -0.00120 -0.00131 1.90572 a24 1.93893 -0.00008 -0.00021 -0.00222 -0.00243 1.93650 a25 1.99301 0.00000 0.00034 0.00299 0.00334 1.99635 a26 1.89598 0.00001 -0.00009 -0.00172 -0.00181 1.89417 a27 1.99669 0.00018 0.00123 0.00267 0.00391 2.00060 a28 1.94840 -0.00011 -0.00093 -0.00088 -0.00181 1.94660 a29 1.88270 -0.00003 -0.00045 -0.00084 -0.00129 1.88141 a30 1.99764 0.00025 0.00059 0.00266 0.00324 2.00088 a31 1.95596 -0.00018 -0.00015 -0.00165 -0.00179 1.95417 a32 1.91879 0.00009 0.00062 -0.00279 -0.00217 1.91662 a33 1.92492 0.00011 0.00006 0.00577 0.00583 1.93075 a34 2.00459 -0.00025 -0.00087 -0.00324 -0.00412 2.00048 a35 1.93229 0.00035 0.00179 0.00449 0.00628 1.93857 a36 1.99722 -0.00096 -0.00154 -0.00726 -0.00881 1.98841 a37 1.91763 0.00008 -0.00034 0.00137 0.00104 1.91867 a38 1.89892 0.00004 0.00001 0.00039 0.00040 1.89932 a39 1.90388 0.00005 0.00002 -0.00021 -0.00018 1.90370 a40 1.90189 -0.00005 -0.00003 -0.00001 -0.00004 1.90185 d1 -0.00486 -0.00120 0.00011 -0.00124 -0.00113 -0.00599 d2 0.00023 -0.00068 -0.00005 -0.00028 -0.00033 -0.00011 d3 0.01717 -0.00031 -0.00006 0.00063 0.00058 0.01774 d4 3.17490 0.00031 -0.00027 0.00285 0.00258 3.17748 d6 5.79823 0.00066 -0.00194 0.00141 -0.00053 5.79770 d7 3.74752 -0.00041 -0.00179 -0.00119 -0.00298 3.74454 d8 1.60794 -0.00013 -0.00224 -0.00093 -0.00317 1.60478 d10 3.15210 0.00068 0.00373 -0.00477 -0.00104 3.15106 d11 1.13256 0.00026 0.00311 -0.00876 -0.00565 1.12691 d12 5.30626 -0.00145 0.00464 -0.00847 -0.00383 5.30243 d13 3.11352 0.00027 -0.00070 0.00792 0.00722 3.12074 d14 3.12803 -0.00042 0.00002 -0.00067 -0.00065 3.12738 d15 3.15369 0.00008 -0.00003 0.00092 0.00089 3.15458 d16 3.14207 -0.00011 -0.00005 -0.00086 -0.00091 3.14116 d17 3.14069 -0.00006 -0.00017 -0.00138 -0.00155 3.13914 d18 5.20043 -0.00047 0.00022 0.00223 0.00245 5.20287 d19 3.09091 0.00016 0.00152 0.00495 0.00647 3.09738 d20 1.03737 0.00018 0.00163 0.00570 0.00732 1.04469 d21 5.12814 0.00002 0.00167 0.00530 0.00697 5.13511 d22 3.08229 0.00011 0.00111 0.04803 0.04914 3.13143 d23 1.02577 0.00010 0.00134 0.05021 0.05154 1.07731 d24 5.17891 -0.00001 0.00120 0.04936 0.05056 5.22947 d25 3.12609 -0.00013 -0.01325 -0.00096 -0.01421 3.11188 d26 1.03975 -0.00034 -0.01416 -0.00193 -0.01609 1.02365 d27 5.18008 0.00003 -0.01416 -0.00220 -0.01636 5.16373 d28 3.26620 -0.00006 -0.00234 -0.01318 -0.01553 3.25067 d29 1.18866 -0.00013 -0.00249 -0.01458 -0.01707 1.17158 d30 5.31536 -0.00009 -0.00283 -0.01494 -0.01778 5.29758 d31 3.15971 -0.00005 0.00612 -0.03710 -0.03098 3.12873 d32 1.10390 0.00016 0.00563 -0.03863 -0.03301 1.07090 d33 5.27249 -0.00033 0.00625 -0.04381 -0.03756 5.23493 d34 2.05380 0.00035 -0.02053 -0.04204 -0.06257 1.99123 d35 -0.07749 -0.00011 -0.02125 -0.04271 -0.06396 -0.14145 d36 4.10744 -0.00027 -0.01997 -0.03949 -0.05946 4.04798 d37 0.27733 -0.00002 0.00786 -0.04617 -0.03831 0.23901 d38 4.46639 -0.00012 0.00764 -0.04517 -0.03754 4.42886 d39 2.35782 0.00011 0.00767 -0.04408 -0.03641 2.32141 d5 7.16120 0.00274 0.00063 0.01103 0.01167 7.17287 d9 3.14159 0.02246 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.002743 0.002500 NO RMS Force 0.000511 0.001667 YES Maximum Displacement 0.063959 0.010000 NO RMS Displacement 0.015595 0.006667 NO Predicted change in Energy=-5.872052D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.363018( 1) 3 3 N 2 1.344400( 2) 1 121.356( 42) 4 4 C 3 1.342863( 3) 2 119.319( 43) 1 -0.343( 82) 0 5 5 C 4 1.364809( 4) 3 121.596( 44) 2 -0.006( 83) 0 6 6 C 1 1.405097( 5) 2 121.350( 45) 3 1.017( 84) 0 7 7 C 6 1.519328( 6) 1 120.945( 46) 2 182.056( 85) 0 8 8 Si 7 1.969563( 7) 6 114.577( 47) 1 410.975( 86) 0 9 9 C 8 1.890467( 8) 7 115.043( 48) 6 332.184( 87) 0 10 10 C 8 1.880653( 9) 7 107.011( 49) 6 214.546( 88) 0 11 11 C 8 1.882328( 10) 7 111.317( 50) 6 91.947( 89) 0 12 12 Si 7 1.941556( 11) 6 115.409( 51) 1 180.000( 90) 0 13 13 C 12 1.881021( 12) 7 111.043( 52) 6 180.542( 91) 0 14 14 C 12 1.890112( 13) 7 108.152( 53) 6 64.567( 92) 0 15 15 C 12 1.894694( 14) 7 111.648( 54) 6 303.807( 93) 0 16 16 C 3 1.495391( 15) 2 120.844( 55) 1 178.805( 94) 0 17 17 H 1 1.064852( 16) 2 118.197( 56) 3 179.186( 95) 0 18 18 H 2 1.068684( 17) 1 121.754( 57) 6 180.744( 96) 0 19 19 H 4 1.069473( 18) 3 116.759( 58) 2 179.975( 97) 0 20 20 H 5 1.064281( 19) 4 117.532( 59) 3 179.859( 98) 0 21 21 H 7 1.095026( 20) 6 106.496( 60) 1 298.103( 99) 0 22 22 H 9 1.089410( 21) 8 106.501( 61) 7 177.467(100) 0 23 23 H 9 1.085733( 22) 8 114.123( 62) 7 59.856(101) 0 24 24 H 9 1.087151( 23) 8 113.641( 63) 7 294.220(102) 0 25 25 H 10 1.088664( 24) 8 109.190( 64) 7 179.418(103) 0 26 26 H 10 1.088843( 25) 8 110.953( 65) 7 61.725(104) 0 27 27 H 10 1.083193( 26) 8 114.382( 66) 7 299.626(105) 0 28 28 H 11 1.088679( 27) 8 108.528( 67) 7 178.298(106) 0 29 29 H 11 1.083849( 28) 8 114.626( 68) 7 58.651(107) 0 30 30 H 11 1.087782( 29) 8 111.532( 69) 7 295.860(108) 0 31 31 H 13 1.089129( 30) 12 107.797( 70) 7 186.250(109) 0 32 32 H 13 1.084267( 31) 12 114.642( 71) 7 67.127(110) 0 33 33 H 13 1.087187( 32) 12 111.966( 72) 7 303.529(111) 0 34 34 H 14 1.088764( 33) 12 109.814( 73) 7 179.263(112) 0 35 35 H 14 1.088349( 34) 12 110.624( 74) 7 61.358(113) 0 36 36 H 14 1.086709( 35) 12 114.619( 75) 7 299.939(114) 0 37 37 H 15 1.088439( 36) 12 111.072( 76) 7 114.089(115) 0 38 38 H 15 1.085776( 37) 12 113.928( 77) 7 -8.105(116) 0 39 39 H 15 1.087058( 38) 12 109.932( 78) 7 231.932(117) 0 40 40 H 16 1.077806( 39) 3 108.823( 79) 2 13.694(118) 0 41 41 H 16 1.079428( 40) 3 109.074( 80) 2 253.755(119) 0 42 42 H 16 1.078857( 41) 3 108.968( 81) 2 133.007(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.363018 3 7 0 1.148054 0.000000 2.062577 4 6 0 2.318820 -0.007012 1.404898 5 6 0 2.372871 -0.014279 0.041179 6 6 0 1.199767 -0.021290 -0.731029 7 6 0 1.190283 0.025644 -2.249602 8 14 0 0.108784 1.481662 -3.017425 9 6 0 -1.339450 2.053749 -1.945416 10 6 0 -0.646601 0.825183 -4.609682 11 6 0 1.148316 3.022387 -3.315248 12 14 0 2.937631 -0.012084 -3.095172 13 6 0 2.783474 0.067632 -4.968170 14 6 0 3.743624 -1.677178 -2.707404 15 6 0 4.045598 1.393418 -2.473210 16 6 0 1.134845 0.026767 3.557670 17 1 0 -0.938391 -0.013340 -0.503145 18 1 0 -0.908709 0.004320 1.925437 19 1 0 3.206337 -0.006317 2.001628 20 1 0 3.335366 -0.017275 -0.413010 21 1 0 0.660387 -0.871972 -2.585128 22 1 0 -1.808077 2.882413 -2.475056 23 1 0 -1.047828 2.429337 -0.969350 24 1 0 -2.110553 1.298522 -1.815303 25 1 0 -1.262694 1.601528 -5.060135 26 1 0 -1.299183 -0.023292 -4.410165 27 1 0 0.077292 0.516474 -5.353983 28 1 0 0.515484 3.784819 -3.766294 29 1 0 1.992903 2.876082 -3.978569 30 1 0 1.526489 3.435260 -2.382622 31 1 0 3.778149 -0.069244 -5.390175 32 1 0 2.401742 1.007599 -5.350764 33 1 0 2.161509 -0.733621 -5.359488 34 1 0 4.722479 -1.732558 -3.180885 35 1 0 3.148234 -2.494339 -3.110220 36 1 0 3.887868 -1.874652 -1.648568 37 1 0 4.895534 1.004230 -1.915678 38 1 0 3.532114 2.112726 -1.842464 39 1 0 4.452054 1.945800 -3.316633 40 1 0 0.138085 -0.197880 3.900700 41 1 0 1.427715 1.009252 3.895481 42 1 0 1.819503 -0.720331 3.927831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363018 0.000000 3 N 2.360562 1.344400 0.000000 4 C 2.711219 2.319208 1.342863 0.000000 5 C 2.373271 2.716243 2.363563 1.364809 0.000000 6 C 1.405097 2.413488 2.794165 2.411362 1.404467 7 C 2.545219 3.803742 4.312462 3.824922 2.578330 8 Si 3.363333 4.625520 5.392756 5.163075 4.088886 9 C 3.129961 4.117979 5.144859 5.371618 4.690909 10 C 4.727387 6.064006 6.958503 6.757325 5.608246 11 C 4.630801 5.686794 6.168940 5.729495 4.688974 12 Si 4.267307 5.339034 5.459405 4.542420 3.186794 13 C 5.695175 6.916375 7.218765 6.390420 5.026816 14 C 4.915047 5.778926 5.683540 4.661604 3.492694 15 C 4.942190 5.746749 5.559742 4.470200 3.331933 16 C 3.734382 2.470847 1.495391 2.457105 3.728284 17 H 1.064852 2.088856 3.307017 3.774929 3.355703 18 H 2.129103 1.068684 2.061335 3.269255 3.784117 19 H 3.779834 3.269321 2.059194 1.069473 2.130278 20 H 3.360884 3.778788 3.303508 2.082849 1.064281 21 H 2.807015 4.096865 4.753874 4.406684 3.250497 22 H 4.207535 5.129158 6.134911 6.358781 5.674732 23 H 2.817670 3.526977 4.462753 4.786143 4.323611 24 H 3.071794 4.030176 5.229018 5.629694 5.027033 25 H 5.455662 6.739152 7.688278 7.563814 6.469278 26 H 4.597605 5.917606 6.919964 6.848734 5.770488 27 H 5.379392 6.737272 7.511235 7.140095 5.887203 28 H 5.364285 6.395344 6.978591 6.661173 5.690332 29 H 5.298350 6.385613 6.743964 6.115567 4.965574 30 H 4.450626 5.306694 5.630633 5.179028 4.300058 31 H 6.582796 7.738529 7.903525 6.950290 5.610476 32 H 5.950991 7.201284 7.585817 6.831931 5.487998 33 H 5.825327 7.099465 7.526774 6.805117 5.452461 34 H 5.951604 6.778689 6.578158 5.457517 4.342216 35 H 5.080018 6.011902 6.081141 5.221208 4.084508 36 H 4.620348 5.263031 4.979307 3.908151 2.934528 37 H 5.352060 5.977004 5.556851 4.322995 3.351190 38 H 4.509337 5.216757 5.039514 4.063340 3.068567 39 H 5.882770 6.745818 6.605941 5.536878 4.409061 40 H 3.908156 2.549128 2.106630 3.319799 4.463617 41 H 4.269863 3.077390 2.111004 2.833701 4.098362 42 H 4.388317 3.226102 2.109240 2.668957 3.988833 6 7 8 9 10 6 C 0.000000 7 C 1.519328 0.000000 8 Si 2.945627 1.969563 0.000000 9 C 3.496877 3.256576 1.890467 0.000000 10 C 4.378304 3.095704 1.880653 3.014585 0.000000 11 C 3.993095 3.180854 1.882328 3.000612 3.118492 12 Si 2.934183 1.941556 3.199953 4.887027 3.980136 13 C 4.524312 3.151290 3.599841 5.484542 3.530979 14 C 3.622048 3.103021 4.825603 6.351227 5.399496 15 C 3.624272 3.173898 3.975231 5.450995 5.186920 16 C 4.289459 5.807537 6.811857 6.365120 8.397420 17 H 2.150282 2.753704 3.106961 2.552225 4.201417 18 H 3.391627 4.673026 5.258300 4.401046 6.591684 19 H 3.390274 4.705151 6.082746 6.362956 7.697138 20 H 2.159152 2.824233 4.409152 5.337726 5.846183 21 H 2.110042 1.095026 2.455756 3.601170 2.947435 22 H 4.529928 4.147544 2.435287 1.089410 3.183999 23 H 3.333775 3.525043 2.535833 1.085733 3.998288 24 H 3.725019 3.564316 2.530631 1.087151 3.189946 25 H 5.238168 4.049641 2.463327 3.148311 1.088664 26 H 4.447561 3.296645 2.487365 3.223462 1.088843 27 H 4.787572 3.334193 2.528258 3.998588 1.083193 28 H 4.916050 4.109392 2.455757 3.122976 3.289558 29 H 4.423838 3.429069 2.533399 3.989300 3.401687 30 H 3.844769 3.428733 2.495878 3.211437 4.061357 31 H 5.325223 4.070535 4.636755 6.524054 4.581221 32 H 4.883166 3.471177 3.305581 5.165979 3.142431 33 H 4.780690 3.345318 3.821835 5.628679 3.298115 34 H 4.619495 4.054007 5.625310 7.253240 6.116414 35 H 3.946271 3.305232 5.005543 6.494705 5.260075 36 H 3.391566 3.354003 5.236420 6.545633 6.051341 37 H 4.014197 3.846819 4.935054 6.322768 6.164818 38 H 3.350993 3.163201 3.673957 4.873009 5.174643 39 H 4.596974 3.932519 4.378236 5.952597 5.378108 40 H 4.755130 6.243661 7.119141 6.436616 8.607496 41 H 4.745373 6.227833 7.053440 6.547080 8.756396 42 H 4.751600 6.254045 7.484110 7.222848 9.019945 11 12 13 14 15 11 C 0.000000 12 Si 3.529603 0.000000 13 C 3.759850 1.881021 0.000000 14 C 5.402871 1.890112 3.012858 0.000000 15 C 3.428821 1.894694 3.094429 3.094284 0.000000 16 C 7.497394 6.892884 8.683870 6.997165 6.834598 17 H 4.634426 4.662848 5.813371 5.435842 5.540782 18 H 6.387868 6.324644 7.820361 6.777526 6.769257 19 H 6.455824 5.103881 6.983005 5.025478 4.763170 20 H 4.737691 2.711496 4.589257 2.861153 2.595940 21 H 3.992140 2.487045 3.327047 3.188990 4.074821 22 H 3.076649 5.593246 5.934724 7.187854 6.040084 23 H 3.267720 5.134544 6.020555 6.545404 5.410888 24 H 3.980172 5.370281 5.950391 6.627369 6.191933 25 H 3.297944 4.909944 4.328137 6.430278 5.908760 26 H 4.057740 4.436206 4.121617 5.573566 5.858800 27 H 3.403400 3.682817 2.770150 5.025781 4.981499 28 H 1.088679 4.553425 4.517274 6.432383 4.455622 29 H 1.083849 3.164554 3.080861 5.041136 2.945836 30 H 1.087782 3.792523 4.427865 5.581953 3.243954 31 H 4.558457 2.444745 1.089129 3.127924 3.274080 32 H 3.126304 2.532711 1.084267 3.999503 3.336381 33 H 4.394664 2.500021 1.087187 3.229076 4.050269 34 H 5.949975 2.480536 3.192931 1.088764 3.275774 35 H 5.871625 2.491219 3.185706 1.088349 4.040508 36 H 5.853543 2.542592 4.001489 1.086709 3.374196 37 H 4.480334 2.501496 3.828279 3.023851 1.088439 38 H 2.946026 2.537224 3.809581 3.893100 1.085776 39 H 3.474728 2.485122 3.006534 3.741524 1.087058 40 H 7.966216 7.537520 9.258803 7.671719 7.643796 41 H 7.491688 7.224417 9.016043 7.495227 6.896457 42 H 8.180502 7.146635 8.982703 6.974535 7.099067 16 17 18 19 20 16 C 0.000000 17 H 4.559620 0.000000 18 H 2.615492 2.428828 0.000000 19 H 2.591031 4.842799 4.115764 0.000000 20 H 4.539883 4.274709 4.845717 2.418107 0.000000 21 H 6.226300 2.761882 4.855425 5.316911 3.550228 22 H 7.294470 3.609733 5.334475 7.316407 6.254217 23 H 5.570486 2.489176 3.778870 5.732106 5.050526 24 H 6.404592 2.194699 4.136729 6.673895 5.775446 25 H 9.082655 4.845526 7.174579 8.510340 6.734868 26 H 8.331470 3.923656 6.347684 7.836522 6.120158 27 H 8.987536 4.984270 7.363726 8.010571 5.942487 28 H 8.255120 5.214202 6.979706 7.408260 5.801049 29 H 8.102453 5.387004 7.177998 6.748584 4.784028 30 H 6.859904 4.636907 6.021704 5.821339 4.367082 31 H 9.330606 6.792050 8.688512 7.414154 4.997092 32 H 9.051368 5.974798 8.056597 7.465458 5.128687 33 H 9.008215 5.806225 7.939832 7.470385 5.134075 34 H 7.834186 6.493955 7.797535 5.668953 3.539408 35 H 7.407461 5.445430 6.932527 5.685474 3.666853 36 H 6.188655 5.298043 6.269864 4.156812 2.298198 37 H 6.712358 6.088134 7.031587 4.384047 2.394912 38 H 6.265746 5.128289 6.193817 4.401536 2.572732 39 H 7.870363 6.388336 7.745090 5.800558 3.678543 40 H 1.077806 4.537258 2.244621 3.613494 5.372459 41 H 1.079428 5.098241 3.217116 2.789544 4.822445 42 H 1.078857 5.266817 3.460902 2.478584 4.651347 21 22 23 24 25 21 H 0.000000 22 H 4.494534 0.000000 23 H 4.053071 1.746541 0.000000 24 H 3.603024 1.742262 1.767417 0.000000 25 H 3.992756 2.936109 4.179229 3.367434 0.000000 26 H 2.809080 3.527994 4.232940 3.023049 1.750380 27 H 3.151879 4.176183 4.914260 4.233264 1.749072 28 H 4.806438 2.807235 3.479105 4.109027 3.098822 29 H 4.214876 4.087547 4.301281 4.899670 3.659670 30 H 4.398112 3.381348 3.104243 4.256239 4.279157 31 H 4.270023 6.958169 7.005474 7.023340 5.320761 32 H 3.770125 5.432053 5.754795 5.739767 3.723615 33 H 3.157464 6.095348 6.291062 5.911122 4.155442 34 H 4.194773 8.027721 7.450416 7.598854 7.104224 35 H 3.016153 7.340158 6.814166 6.611917 6.327289 36 H 3.507014 7.467031 6.583826 6.788070 7.088787 37 H 4.680252 6.984187 6.184660 7.012983 6.940327 38 H 4.207943 5.432332 4.673162 5.701171 5.796974 39 H 4.780342 6.385510 5.999354 6.763192 5.984703 40 H 6.541649 7.343434 5.659156 6.322047 9.246437 41 H 6.791619 7.386666 5.640172 6.724289 9.369746 42 H 6.617037 8.193660 6.490330 7.246012 9.781334 26 27 28 29 30 26 H 0.000000 27 H 1.754088 0.000000 28 H 4.267235 3.659897 0.000000 29 H 4.408001 3.336027 1.747465 0.000000 30 H 4.904787 4.410042 1.748963 1.754214 0.000000 31 H 5.171250 3.747094 5.304317 3.722187 5.137791 32 H 3.955288 2.375769 3.712340 2.353996 3.933125 33 H 3.658165 2.430376 5.065962 3.868503 5.161836 34 H 6.379117 5.599844 6.962971 5.415389 6.128452 35 H 5.251233 4.850789 6.840295 5.561496 6.190283 36 H 6.161124 5.828214 6.920069 5.620433 5.857484 37 H 6.756684 5.939301 5.508293 4.023010 4.180718 38 H 5.873422 5.178280 3.949314 2.741318 2.462398 39 H 6.176557 5.033121 4.368155 2.711274 3.413181 40 H 8.436036 9.282411 8.647955 8.658664 7.389690 41 H 8.802606 9.360505 8.199923 8.112037 6.731259 42 H 8.929403 9.524550 9.010904 8.687658 7.561522 31 32 33 34 35 31 H 0.000000 32 H 1.748039 0.000000 33 H 1.748103 1.757736 0.000000 34 H 2.922214 4.195552 3.507527 0.000000 35 H 3.387636 4.223844 3.022078 1.750300 0.000000 36 H 4.155859 4.921605 4.248905 1.750646 1.751427 37 H 3.804344 4.244859 4.728091 3.020051 4.089007 38 H 4.172263 3.848014 4.727547 4.241997 4.793706 39 H 2.968860 3.036723 4.074205 3.690782 4.632212 40 H 9.979328 9.600360 9.493805 8.574424 7.967919 41 H 9.639041 9.297407 9.446190 8.273327 8.019675 42 H 9.543870 9.456060 9.293623 7.745044 7.378807 36 37 38 39 40 36 H 0.000000 37 H 3.061814 0.000000 38 H 4.007910 1.758702 0.000000 39 H 4.206733 1.745252 1.745660 0.000000 40 H 6.904116 7.609772 7.059906 8.677303 0.000000 41 H 6.716080 6.767226 6.210488 7.876442 1.766449 42 H 6.058615 6.825149 6.652485 8.156031 1.760926 41 42 41 H 0.000000 42 H 1.773697 0.000000 Interatomic angles: C1-C2-N3=121.3557 C2-N3-C4=119.3186 N3-C4-C5=121.5958 C2-C1-C6=121.3503 C1-C6-C7=120.9448 C6-C7-Si8=114.5769 C7-Si8-C9=115.0432 C7-Si8-C10=107.0115 C9-Si8-C10=106.143 C7-Si8-C11=111.3173 C9-Si8-C11=105.3724 C10-Si8-C11=111.9368 C6-C7-Si12=115.409 Si8-C7-Si12=109.8016 C7-Si12-C13=111.0433 C7-Si12-C14=108.1522 C13-Si12-C14=106.0551 C7-Si12-C15=111.6479 C13-Si12-C15=110.0812 C14-Si12-C15=109.6814 C2-N3-C16=120.8441 C4-N3-C16=119.8318 C2-C1-H17=118.1968 C6-C1-H17=120.4273 C1-C2-H18=121.754 N3-C2-H18=116.8898 N3-C4-H19=116.759 C5-C4-H19=121.6452 C4-C5-H20=117.5322 C6-C7-H21=106.4964 Si8-C7-H21=102.757 Si12-C7-H21=106.6266 Si8-C9-H22=106.5013 Si8-C9-H23=114.1235 H22-C9-H23=106.8263 Si8-C9-H24=113.6413 H22-C9-H24=106.3491 H23-C9-H24=108.8583 Si8-C10-H25=109.1896 Si8-C10-H26=110.953 H25-C10-H26=106.9979 Si8-C10-H27=114.3822 H25-C10-H27=107.2849 H26-C10-H27=107.7196 Si8-C11-H28=108.5278 Si8-C11-H29=114.6257 H28-C11-H29=107.0942 Si8-C11-H30=111.5317 H28-C11-H30=106.9469 H29-C11-H30=107.7603 Si12-C13-H31=107.797 Si12-C13-H32=114.642 H31-C13-H32=107.0831 Si12-C13-H33=111.9657 H31-C13-H33=106.8811 H32-C13-H33=108.0891 Si12-C14-H34=109.8141 Si12-C14-H35=110.6237 H34-C14-H35=107.0188 Si12-C14-H36=114.6188 H34-C14-H36=107.1663 H35-C14-H36=107.2654 Si12-C15-H37=111.0718 Si12-C15-H38=113.9275 H37-C15-H38=107.9753 Si12-C15-H39=109.9319 H37-C15-H39=106.6874 H38-C15-H39=106.9125 N3-C16-H40=108.8228 N3-C16-H41=109.0738 H40-C16-H41=109.9394 N3-C16-H42=108.9677 H40-C16-H42=109.4728 H41-C16-H42=110.5325 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.759815 1.028779 -0.788890 2 6 0 -3.104462 0.995814 -0.568308 3 7 0 -3.691728 -0.062866 0.016265 4 6 0 -2.938975 -1.112271 0.384225 5 6 0 -1.589789 -1.131385 0.179201 6 6 0 -0.934057 -0.051159 -0.433705 7 6 0 0.569625 0.013865 -0.641238 8 14 0 1.429556 1.624661 0.097026 9 6 0 0.320568 3.152896 0.189268 10 6 0 2.842787 2.073198 -1.059888 11 6 0 2.027461 1.334974 1.858205 12 14 0 1.555192 -1.567082 -0.094519 13 6 0 3.400047 -1.348455 -0.389391 14 6 0 1.016881 -3.006404 -1.195019 15 6 0 1.233326 -1.997845 1.722267 16 6 0 -5.164189 -0.075809 0.276817 17 1 0 -1.349356 1.886860 -1.267565 18 1 0 -3.740127 1.808600 -0.846506 19 1 0 -3.448047 -1.931757 0.845811 20 1 0 -1.055894 -1.995039 0.498186 21 1 0 0.730250 0.126228 -1.718575 22 1 0 0.914541 3.938602 0.654751 23 1 0 -0.564789 3.022242 0.803995 24 1 0 0.019713 3.532611 -0.783974 25 1 0 3.338264 2.968852 -0.689084 26 1 0 2.471316 2.304565 -2.056912 27 1 0 3.599647 1.304812 -1.160148 28 1 0 2.520119 2.239995 2.209555 29 1 0 2.737483 0.523245 1.966336 30 1 0 1.197820 1.142476 2.534895 31 1 0 3.886745 -2.298256 -0.172124 32 1 0 3.871982 -0.598458 0.235443 33 1 0 3.620656 -1.110769 -1.427087 34 1 0 1.564102 -3.906414 -0.919446 35 1 0 1.249037 -2.799229 -2.237940 36 1 0 -0.041798 -3.245750 -1.141645 37 1 0 0.706173 -2.945853 1.812218 38 1 0 0.663561 -1.245378 2.258990 39 1 0 2.177431 -2.114524 2.248334 40 1 0 -5.622662 0.726121 -0.278501 41 1 0 -5.336684 0.062458 1.333364 42 1 0 -5.570308 -1.019468 -0.052585 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5704087 0.3041914 0.2323469 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1425.3335947157 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.66164453 A.U. after 10 cycles Convg = 0.8654D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000336503 -0.010539568 -0.000459333 2 6 -0.000013533 0.000087872 0.000012961 3 7 -0.000253501 -0.000288727 -0.000044012 4 6 0.000007396 0.000030651 0.000012572 5 6 -0.000040113 0.000180332 -0.000102122 6 6 0.000265493 0.012134674 0.000468500 7 6 0.000611102 0.005751864 0.000086101 8 14 -0.000241126 0.000074989 0.000276021 9 6 -0.000017640 -0.000177793 -0.000034890 10 6 -0.000105909 0.000029732 0.000022603 11 6 -0.000063390 0.000134893 -0.000111562 12 14 -0.000053990 -0.007494415 0.000019719 13 6 0.000022388 0.000095517 0.000035204 14 6 0.000020117 0.000091963 -0.000027932 15 6 -0.000186206 -0.000044497 0.000375497 16 6 0.000157262 0.000169575 0.000014506 17 1 -0.000138539 0.000018050 -0.000177496 18 1 0.000020242 -0.000029312 -0.000016485 19 1 0.000011093 -0.000028280 0.000029973 20 1 -0.000093720 -0.000025528 0.000013089 21 1 -0.000152528 0.000125226 -0.000064802 22 1 0.000004161 -0.000005181 0.000055815 23 1 0.000082128 -0.000011766 0.000053730 24 1 0.000057641 -0.000033693 0.000115480 25 1 0.000008078 -0.000044518 0.000004037 26 1 0.000018892 -0.000009763 -0.000032180 27 1 0.000025115 -0.000015844 0.000018983 28 1 -0.000005191 -0.000033246 -0.000010866 29 1 0.000039942 -0.000005064 -0.000004343 30 1 -0.000162177 0.000063175 -0.000098362 31 1 -0.000017325 0.000015273 0.000001897 32 1 -0.000022773 0.000046545 -0.000018172 33 1 0.000030560 0.000027511 0.000030504 34 1 0.000023462 -0.000001092 -0.000007345 35 1 -0.000038154 0.000034480 -0.000016834 36 1 -0.000004914 -0.000102634 -0.000095715 37 1 0.000054764 0.000152820 -0.000100567 38 1 0.000353931 -0.000393339 -0.000021385 39 1 0.000108182 0.000021443 -0.000206420 40 1 0.000080645 -0.000034473 -0.000048190 41 1 0.000014756 0.000074013 0.000053863 42 1 -0.000070118 -0.000041865 -0.000002040 ------------------------------------------------------------------- Cartesian Forces: Max 0.012134674 RMS 0.001666354 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000076( 1) 3 N 2 -0.000197( 2) 1 -0.000941( 42) 4 C 3 -0.000079( 3) 2 -0.000620( 43) 1 0.000656( 82) 0 5 C 4 0.000083( 4) 3 -0.000412( 44) 2 0.000344( 83) 0 6 C 1 0.000030( 5) 2 -0.000289( 45) 3 0.000254( 84) 0 7 C 6 -0.000299( 6) 1 -0.000971( 46) 2 0.000141( 85) 0 8 Si 7 0.000073( 7) 6 -0.001843( 47) 1 -0.002692( 86) 0 9 C 8 -0.000058( 8) 7 -0.001390( 48) 6 0.000258( 87) 0 10 C 8 0.000024( 9) 7 -0.000125( 49) 6 0.000119( 88) 0 11 C 8 0.000061( 10) 7 0.001271( 50) 6 0.000224( 89) 0 12 Si 7 0.000421( 11) 6 -0.000397( 51) 1 0.026427( 90) 0 13 C 12 -0.000042( 12) 7 -0.000022( 52) 6 0.000589( 91) 0 14 C 12 -0.000050( 13) 7 0.000323( 53) 6 0.000702( 92) 0 15 C 12 0.000013( 14) 7 0.001303( 54) 6 0.001112( 93) 0 16 C 3 0.000020( 15) 2 0.000408( 55) 1 -0.000322( 94) 0 17 H 1 0.000206( 16) 2 0.000183( 56) 3 0.000036( 95) 0 18 H 2 -0.000026( 17) 1 -0.000007( 57) 6 0.000050( 96) 0 19 H 4 0.000026( 18) 3 -0.000037( 58) 2 0.000051( 97) 0 20 H 5 -0.000090( 19) 4 0.000057( 59) 3 0.000046( 98) 0 21 H 7 -0.000009( 20) 6 0.000156( 60) 1 0.000384( 99) 0 22 H 9 -0.000033( 21) 8 0.000078( 61) 7 -0.000050( 100) 0 23 H 9 0.000066( 22) 8 -0.000142( 62) 7 -0.000046( 101) 0 24 H 9 -0.000004( 23) 8 0.000028( 63) 7 0.000250( 102) 0 25 H 10 -0.000038( 24) 8 0.000047( 64) 7 -0.000020( 103) 0 26 H 10 -0.000010( 25) 8 0.000058( 65) 7 -0.000047( 104) 0 27 H 10 0.000008( 26) 8 -0.000054( 66) 7 0.000041( 105) 0 28 H 11 -0.000016( 27) 8 -0.000051( 67) 7 -0.000039( 106) 0 29 H 11 0.000034( 28) 8 0.000010( 68) 7 -0.000039( 107) 0 30 H 11 -0.000117( 29) 8 0.000045( 69) 7 -0.000307( 108) 0 31 H 13 -0.000018( 30) 12 0.000013( 70) 7 -0.000025( 109) 0 32 H 13 0.000055( 31) 12 -0.000002( 71) 7 -0.000007( 110) 0 33 H 13 -0.000049( 32) 12 -0.000030( 72) 7 -0.000011( 111) 0 34 H 14 0.000024( 33) 12 0.000003( 73) 7 0.000007( 112) 0 35 H 14 0.000001( 34) 12 -0.000111( 74) 7 -0.000007( 113) 0 36 H 14 -0.000075( 35) 12 0.000226( 75) 7 0.000082( 114) 0 37 H 15 -0.000063( 36) 12 0.000298( 76) 7 0.000206( 115) 0 38 H 15 -0.000440( 37) 12 0.000195( 77) 7 0.000522( 116) 0 39 H 15 0.000212( 38) 12 -0.000133( 78) 7 -0.000148( 117) 0 40 H 16 -0.000083( 39) 3 -0.000049( 79) 2 0.000098( 118) 0 41 H 16 0.000088( 40) 3 0.000057( 80) 2 0.000013( 119) 0 42 H 16 -0.000016( 41) 3 0.000007( 81) 2 -0.000154( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.026426545 RMS 0.002452566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 18 out of a maximum of 130 on scan point 8 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 16 17 18 Trust test= 2.88D-01 RLast= 1.71D-01 DXMaxT set to 4.00D-01 Eigenvalues --- 0.00022 0.00134 0.00222 0.00288 0.00612 Eigenvalues --- 0.00722 0.00980 0.02319 0.03589 0.04068 Eigenvalues --- 0.04703 0.06775 0.07560 0.07683 0.07774 Eigenvalues --- 0.07895 0.07998 0.08085 0.08180 0.08278 Eigenvalues --- 0.08450 0.08664 0.09011 0.09332 0.09586 Eigenvalues --- 0.09757 0.10588 0.13103 0.13241 0.15836 Eigenvalues --- 0.16755 0.17681 0.17827 0.18320 0.18598 Eigenvalues --- 0.18708 0.19315 0.19607 0.19884 0.20068 Eigenvalues --- 0.20520 0.20813 0.21250 0.21778 0.22273 Eigenvalues --- 0.23060 0.24297 0.26099 0.27362 0.28275 Eigenvalues --- 0.29933 0.30116 0.30222 0.30631 0.31087 Eigenvalues --- 0.31445 0.31510 0.31733 0.32304 0.32458 Eigenvalues --- 0.32604 0.32907 0.33144 0.33586 0.33741 Eigenvalues --- 0.33820 0.34112 0.34245 0.34522 0.35099 Eigenvalues --- 0.35137 0.35693 0.36234 0.36404 0.37622 Eigenvalues --- 0.37765 0.38329 0.38343 0.38363 0.38405 Eigenvalues --- 0.38439 0.38499 0.38521 0.38546 0.38587 Eigenvalues --- 0.38618 0.38758 0.38983 0.39180 0.39289 Eigenvalues --- 0.39453 0.39516 0.39879 0.40031 0.40550 Eigenvalues --- 0.40742 0.41136 0.41240 0.41288 0.41322 Eigenvalues --- 0.41617 0.43909 0.44694 0.46436 0.47271 Eigenvalues --- 0.48870 0.49497 0.50116 0.51850 0.56235 Eigenvalues --- 0.58087 0.60250 0.61846 0.76027 0.84111 Eigenvalues --- 0.96108 2.12181 3.47135 24.160141000.00000 RFO step: Lambda=-3.31723629D-05. Quartic linear search produced a step of -0.41206. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57573 -0.00008 0.00024 0.00011 0.00035 2.57608 r2 2.54055 -0.00020 -0.00014 -0.00015 -0.00030 2.54025 r3 2.53764 -0.00008 0.00024 -0.00001 0.00023 2.53788 r4 2.57911 0.00008 -0.00008 0.00004 -0.00005 2.57907 r5 2.65525 0.00003 -0.00048 -0.00009 -0.00058 2.65467 r6 2.87111 -0.00030 0.00014 0.00095 0.00109 2.87220 r7 3.72194 0.00007 -0.00027 0.00053 0.00026 3.72219 r8 3.57246 -0.00006 0.00029 -0.00007 0.00022 3.57268 r9 3.55392 0.00002 0.00041 -0.00008 0.00033 3.55425 r10 3.55708 0.00006 -0.00044 0.00004 -0.00040 3.55669 r11 3.66901 0.00042 -0.00052 0.00038 -0.00014 3.66887 r12 3.55461 -0.00004 0.00004 0.00000 0.00005 3.55466 r13 3.57179 -0.00005 -0.00005 -0.00073 -0.00078 3.57101 r14 3.58045 0.00001 0.00072 -0.00046 0.00026 3.58072 r15 2.82588 0.00002 0.00004 0.00006 0.00011 2.82599 r16 2.01228 0.00021 0.00014 -0.00007 0.00007 2.01234 r17 2.01952 -0.00003 -0.00002 -0.00004 -0.00006 2.01946 r18 2.02101 0.00003 0.00003 0.00005 0.00008 2.02109 r19 2.01120 -0.00009 0.00029 -0.00039 -0.00010 2.01110 r20 2.06930 -0.00001 0.00035 0.00002 0.00038 2.06967 r21 2.05869 -0.00003 -0.00010 0.00008 -0.00002 2.05867 r22 2.05174 0.00007 -0.00007 -0.00008 -0.00015 2.05159 r23 2.05442 0.00000 0.00013 -0.00004 0.00010 2.05451 r24 2.05728 -0.00004 -0.00014 0.00001 -0.00013 2.05714 r25 2.05762 -0.00001 -0.00005 0.00000 -0.00004 2.05757 r26 2.04694 0.00001 0.00017 -0.00013 0.00004 2.04698 r27 2.05730 -0.00002 -0.00008 0.00003 -0.00005 2.05725 r28 2.04818 0.00003 0.00023 -0.00015 0.00008 2.04826 r29 2.05561 -0.00012 -0.00038 0.00050 0.00012 2.05573 r30 2.05816 -0.00002 -0.00001 0.00000 -0.00002 2.05814 r31 2.04897 0.00005 0.00026 0.00011 0.00038 2.04934 r32 2.05449 -0.00005 -0.00020 -0.00015 -0.00035 2.05413 r33 2.05747 0.00002 0.00001 -0.00002 -0.00001 2.05745 r34 2.05668 0.00000 0.00009 0.00004 0.00013 2.05681 r35 2.05358 -0.00008 -0.00007 -0.00002 -0.00009 2.05349 r36 2.05685 -0.00006 0.00015 -0.00016 -0.00001 2.05684 r37 2.05182 -0.00044 -0.00075 -0.00066 -0.00141 2.05041 r38 2.05424 0.00021 0.00023 0.00078 0.00101 2.05525 r39 2.03676 -0.00008 -0.00007 -0.00016 -0.00023 2.03653 r40 2.03982 0.00009 0.00011 0.00001 0.00012 2.03994 r41 2.03874 -0.00002 -0.00003 0.00013 0.00010 2.03884 a1 2.11806 -0.00094 -0.00007 -0.00019 -0.00025 2.11780 a2 2.08250 -0.00062 0.00020 0.00003 0.00022 2.08273 a3 2.12225 -0.00041 -0.00016 0.00009 -0.00007 2.12218 a4 2.11796 -0.00029 -0.00025 0.00012 -0.00013 2.11783 a5 2.11089 -0.00097 0.00068 -0.00124 -0.00056 2.11032 a6 1.99974 -0.00184 0.00027 -0.00042 -0.00015 1.99959 a7 2.00788 -0.00139 -0.00147 0.00176 0.00029 2.00817 a8 1.86770 -0.00012 -0.00086 -0.00049 -0.00135 1.86635 a9 1.94285 0.00127 -0.00046 0.00123 0.00077 1.94363 a10 2.01427 -0.00040 -0.00015 -0.00013 -0.00028 2.01398 a11 1.93807 -0.00002 -0.00028 0.00128 0.00101 1.93908 a12 1.88761 0.00032 -0.00211 -0.00084 -0.00295 1.88466 a13 1.94862 0.00130 0.00244 0.00115 0.00359 1.95221 a14 2.10913 0.00041 0.00038 0.00075 0.00114 2.11026 a15 2.06292 0.00018 0.00027 0.00001 0.00028 2.06320 a16 2.12501 -0.00001 0.00000 0.00011 0.00011 2.12512 a17 2.03783 -0.00004 -0.00009 -0.00013 -0.00023 2.03760 a18 2.05132 0.00006 0.00028 -0.00001 0.00027 2.05159 a19 1.85871 0.00016 -0.00133 -0.00047 -0.00180 1.85692 a20 1.85880 0.00008 0.00021 -0.00087 -0.00066 1.85814 a21 1.99183 -0.00014 0.00108 0.00012 0.00119 1.99302 a22 1.98342 0.00003 -0.00083 0.00079 -0.00004 1.98338 a23 1.90572 0.00005 0.00054 -0.00038 0.00016 1.90588 a24 1.93650 0.00006 0.00100 -0.00028 0.00073 1.93722 a25 1.99635 -0.00005 -0.00138 0.00062 -0.00075 1.99559 a26 1.89417 -0.00005 0.00075 0.00017 0.00092 1.89509 a27 2.00060 0.00001 -0.00161 0.00177 0.00016 2.00076 a28 1.94660 0.00005 0.00074 -0.00240 -0.00165 1.94494 a29 1.88141 0.00001 0.00053 -0.00052 0.00001 1.88143 a30 2.00088 0.00000 -0.00134 0.00043 -0.00091 1.99997 a31 1.95417 -0.00003 0.00074 0.00000 0.00074 1.95491 a32 1.91662 0.00000 0.00090 0.00071 0.00160 1.91822 a33 1.93075 -0.00011 -0.00240 -0.00089 -0.00329 1.92746 a34 2.00048 0.00023 0.00170 -0.00002 0.00168 2.00216 a35 1.93857 0.00030 -0.00259 0.00122 -0.00136 1.93720 a36 1.98841 0.00019 0.00363 0.00150 0.00513 1.99354 a37 1.91867 -0.00013 -0.00043 -0.00195 -0.00238 1.91630 a38 1.89932 -0.00005 -0.00016 -0.00025 -0.00041 1.89890 a39 1.90370 0.00006 0.00008 0.00013 0.00021 1.90391 a40 1.90185 0.00001 0.00002 0.00006 0.00008 1.90192 d1 -0.00599 0.00066 0.00047 -0.00011 0.00035 -0.00563 d2 -0.00011 0.00034 0.00014 0.00045 0.00059 0.00048 d3 0.01774 0.00025 -0.00024 -0.00069 -0.00093 0.01681 d4 3.17748 0.00014 -0.00106 -0.00054 -0.00160 3.17588 d6 5.79770 0.00026 0.00022 -0.00212 -0.00190 5.79580 d7 3.74454 0.00012 0.00123 -0.00082 0.00040 3.74494 d8 1.60478 0.00022 0.00131 -0.00077 0.00054 1.60532 d10 3.15106 0.00059 0.00043 0.01294 0.01337 3.16442 d11 1.12691 0.00070 0.00233 0.01122 0.01355 1.14046 d12 5.30243 0.00111 0.00158 0.00857 0.01015 5.31258 d13 3.12074 -0.00032 -0.00297 0.00260 -0.00037 3.12037 d14 3.12738 0.00004 0.00027 -0.00017 0.00010 3.12747 d15 3.15458 0.00005 -0.00037 -0.00017 -0.00053 3.15405 d16 3.14116 0.00005 0.00037 0.00012 0.00049 3.14165 d17 3.13914 0.00005 0.00064 -0.00052 0.00011 3.13925 d18 5.20287 0.00038 -0.00101 -0.00108 -0.00208 5.20079 d19 3.09738 -0.00005 -0.00266 0.00374 0.00107 3.09845 d20 1.04469 -0.00005 -0.00302 0.00494 0.00192 1.04661 d21 5.13511 0.00025 -0.00287 0.00386 0.00099 5.13611 d22 3.13143 -0.00002 -0.02025 0.01253 -0.00772 3.12370 d23 1.07731 -0.00005 -0.02124 0.01297 -0.00827 1.06904 d24 5.22947 0.00004 -0.02083 0.01256 -0.00827 5.22120 d25 3.11188 -0.00004 0.00586 -0.02986 -0.02401 3.08787 d26 1.02365 -0.00004 0.00663 -0.03195 -0.02532 0.99833 d27 5.16373 -0.00031 0.00674 -0.03132 -0.02458 5.13914 d28 3.25067 -0.00002 0.00640 -0.00930 -0.00291 3.24777 d29 1.17158 -0.00001 0.00704 -0.00919 -0.00216 1.16942 d30 5.29758 -0.00001 0.00733 -0.00980 -0.00247 5.29511 d31 3.12873 0.00001 0.01277 0.00529 0.01806 3.14679 d32 1.07090 -0.00001 0.01360 0.00533 0.01893 1.08983 d33 5.23493 0.00008 0.01548 0.00628 0.02176 5.25669 d34 1.99123 0.00021 0.02578 -0.00942 0.01636 2.00759 d35 -0.14145 0.00052 0.02635 -0.01155 0.01480 -0.12665 d36 4.04798 -0.00015 0.02450 -0.01264 0.01186 4.05984 d37 0.23901 0.00010 0.01579 -0.05793 -0.04214 0.19687 d38 4.42886 0.00001 0.01547 -0.05674 -0.04127 4.38759 d39 2.32141 -0.00015 0.01500 -0.05737 -0.04236 2.27905 d5 7.17287 -0.00269 -0.00481 -0.00422 -0.00902 7.16384 d9 3.14159 0.02643 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.002692 0.002500 NO RMS Force 0.000444 0.001667 YES Maximum Displacement 0.042364 0.010000 NO RMS Displacement 0.009017 0.006667 NO Predicted change in Energy=-4.907289D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.363203( 1) 3 3 N 2 1.344243( 2) 1 121.341( 42) 4 4 C 3 1.342987( 3) 2 119.332( 43) 1 -0.323( 82) 0 5 5 C 4 1.364783( 4) 3 121.592( 44) 2 0.028( 83) 0 6 6 C 1 1.404792( 5) 2 121.343( 45) 3 0.963( 84) 0 7 7 C 6 1.519904( 6) 1 120.913( 46) 2 181.965( 85) 0 8 8 Si 7 1.969699( 7) 6 114.568( 47) 1 410.458( 86) 0 9 9 C 8 1.890582( 8) 7 115.060( 48) 6 332.075( 87) 0 10 10 C 8 1.880830( 9) 7 106.934( 49) 6 214.569( 88) 0 11 11 C 8 1.882118( 10) 7 111.362( 50) 6 91.978( 89) 0 12 12 Si 7 1.941480( 11) 6 115.393( 51) 1 180.000( 90) 0 13 13 C 12 1.881045( 12) 7 111.101( 52) 6 181.308( 91) 0 14 14 C 12 1.889698( 13) 7 107.983( 53) 6 65.344( 92) 0 15 15 C 12 1.894834( 14) 7 111.853( 54) 6 304.388( 93) 0 16 16 C 3 1.495447( 15) 2 120.909( 55) 1 178.784( 94) 0 17 17 H 1 1.064887( 16) 2 118.213( 56) 3 179.191( 95) 0 18 18 H 2 1.068651( 17) 1 121.760( 57) 6 180.714( 96) 0 19 19 H 4 1.069516( 18) 3 116.746( 58) 2 180.004( 97) 0 20 20 H 5 1.064230( 19) 4 117.548( 59) 3 179.866( 98) 0 21 21 H 7 1.095225( 20) 6 106.394( 60) 1 297.983( 99) 0 22 22 H 9 1.089400( 21) 8 106.463( 61) 7 177.528(100) 0 23 23 H 9 1.085654( 22) 8 114.192( 62) 7 59.966(101) 0 24 24 H 9 1.087201( 23) 8 113.639( 63) 7 294.277(102) 0 25 25 H 10 1.088593( 24) 8 109.199( 64) 7 178.975(103) 0 26 26 H 10 1.088821( 25) 8 110.995( 65) 7 61.251(104) 0 27 27 H 10 1.083216( 26) 8 114.339( 66) 7 299.153(105) 0 28 28 H 11 1.088651( 27) 8 108.581( 67) 7 176.922(106) 0 29 29 H 11 1.083891( 28) 8 114.635( 68) 7 57.200(107) 0 30 30 H 11 1.087846( 29) 8 111.437( 69) 7 294.451(108) 0 31 31 H 13 1.089120( 30) 12 107.798( 70) 7 186.083(109) 0 32 32 H 13 1.084466( 31) 12 114.590( 71) 7 67.003(110) 0 33 33 H 13 1.087001( 32) 12 112.008( 72) 7 303.387(111) 0 34 34 H 14 1.088758( 33) 12 109.906( 73) 7 180.298(112) 0 35 35 H 14 1.088419( 34) 12 110.435( 74) 7 62.442(113) 0 36 36 H 14 1.086661( 35) 12 114.715( 75) 7 301.186(114) 0 37 37 H 15 1.088433( 36) 12 110.994( 76) 7 115.027(115) 0 38 38 H 15 1.085029( 37) 12 114.222( 77) 7 -7.257(116) 0 39 39 H 15 1.087591( 38) 12 109.796( 78) 7 232.612(117) 0 40 40 H 16 1.077683( 39) 3 108.799( 79) 2 11.280(118) 0 41 41 H 16 1.079492( 40) 3 109.086( 80) 2 251.390(119) 0 42 42 H 16 1.078908( 41) 3 108.972( 81) 2 130.580(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.363203 3 7 0 1.148098 0.000000 2.062389 4 6 0 2.318953 -0.006597 1.404614 5 6 0 2.372875 -0.012760 0.040910 6 6 0 1.199620 -0.020169 -0.730715 7 6 0 1.189355 0.024712 -2.249921 8 14 0 0.091906 1.468160 -3.019193 9 6 0 -1.364269 2.024008 -1.949199 10 6 0 -0.656253 0.799172 -4.609863 11 6 0 1.113567 3.019872 -3.320472 12 14 0 2.936554 -0.011067 -3.095712 13 6 0 2.784791 0.089172 -4.967943 14 6 0 3.730935 -1.684715 -2.723128 15 6 0 4.053294 1.384589 -2.466877 16 6 0 1.136971 0.027226 3.557547 17 1 0 -0.938284 -0.013247 -0.503420 18 1 0 -0.908621 0.003959 1.925705 19 1 0 3.206386 -0.006384 2.001544 20 1 0 3.335158 -0.015593 -0.413610 21 1 0 0.662440 -0.876094 -2.582224 22 1 0 -1.841806 2.846321 -2.480755 23 1 0 -1.079374 2.405114 -0.973373 24 1 0 -2.126415 1.259670 -1.819090 25 1 0 -1.287403 1.564494 -5.058158 26 1 0 -1.292706 -0.061330 -4.409873 27 1 0 0.071516 0.504601 -5.356146 28 1 0 0.478808 3.766494 -3.794601 29 1 0 1.973444 2.876664 -3.964616 30 1 0 1.466532 3.451117 -2.386207 31 1 0 3.779806 -0.044311 -5.390213 32 1 0 2.405200 1.034467 -5.339959 33 1 0 2.162222 -0.706359 -5.369328 34 1 0 4.717830 -1.736557 -3.180012 35 1 0 3.138372 -2.490568 -3.152229 36 1 0 3.853836 -1.904024 -1.665948 37 1 0 4.910584 0.985282 -1.928089 38 1 0 3.553522 2.096713 -1.818498 39 1 0 4.450255 1.946545 -3.309184 40 1 0 0.131787 -0.155056 3.900735 41 1 0 1.470536 0.996700 3.895419 42 1 0 1.789459 -0.748366 3.927357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363203 0.000000 3 N 2.360419 1.344243 0.000000 4 C 2.711185 2.319332 1.342987 0.000000 5 C 2.373262 2.716460 2.363603 1.364783 0.000000 6 C 1.404792 2.413294 2.793652 2.410958 1.404275 7 C 2.545058 3.803925 4.312579 3.825258 2.578766 8 Si 3.358492 4.622698 5.393840 5.167660 4.093919 9 C 3.123655 4.114590 5.147955 5.379363 4.698426 10 C 4.724424 6.061919 6.957967 6.758332 5.609327 11 C 4.624413 5.682999 6.172197 5.739243 4.699107 12 Si 4.266955 5.339044 5.459368 4.542508 3.186869 13 C 5.695917 6.917111 7.218884 6.390279 5.026796 14 C 4.916662 5.784137 5.693021 4.674187 3.504236 15 C 4.942849 5.745937 5.556213 4.464502 3.326467 16 C 3.734914 2.471556 1.495447 2.456287 3.727706 17 H 1.064887 2.089219 3.307044 3.774948 3.355603 18 H 2.129306 1.068651 2.061259 3.269385 3.784302 19 H 3.779832 3.269317 2.059197 1.069516 2.130462 20 H 3.360743 3.778966 3.303641 2.082953 1.064230 21 H 2.806110 4.095457 4.751404 4.403968 3.248348 22 H 4.200945 5.125408 6.138503 6.367664 5.683016 23 H 2.810174 3.522671 4.467892 4.797896 4.335079 24 H 3.068794 4.029317 5.232120 5.635335 5.032126 25 H 5.448854 6.733418 7.686449 7.565815 6.471929 26 H 4.595849 5.916355 6.917475 6.845095 5.766135 27 H 5.380338 6.738648 7.513209 7.142840 5.890002 28 H 5.367936 6.404583 6.995624 6.682379 5.708011 29 H 5.280896 6.368307 6.729129 6.104195 4.955053 30 H 4.444649 5.302734 5.639291 5.201224 4.325597 31 H 6.583562 7.739349 7.903741 6.950193 5.610485 32 H 5.947291 7.196352 7.579260 6.824992 5.481923 33 H 5.831280 7.106414 7.533778 6.811793 5.458583 34 H 5.948616 6.776013 6.575819 5.455838 4.341041 35 H 5.097927 6.036674 6.111985 5.254177 4.113594 36 H 4.610070 5.258623 4.984659 3.922301 2.946776 37 H 5.366763 5.993098 5.572342 4.336737 3.363482 38 H 4.508953 5.210273 5.024296 4.041847 3.049787 39 H 5.877458 6.739808 6.599021 5.529657 4.401990 40 H 3.906039 2.545679 2.106287 3.322101 4.465532 41 H 4.281375 3.093219 2.111250 2.816119 4.085396 42 H 4.380223 3.215137 2.109384 2.682316 3.998245 6 7 8 9 10 6 C 0.000000 7 C 1.519904 0.000000 8 Si 2.946063 1.969699 0.000000 9 C 3.498127 3.257087 1.890582 0.000000 10 C 4.377600 3.094412 1.880830 3.013411 0.000000 11 C 3.994509 3.181636 1.882118 3.001967 3.118702 12 Si 2.934320 1.941480 3.207178 4.894191 3.982136 13 C 4.525353 3.152335 3.598731 5.483713 3.531729 14 C 3.626014 3.099305 4.823982 6.349386 5.383018 15 C 3.623680 3.177810 4.000578 5.479675 5.207201 16 C 4.288981 5.807705 6.813366 6.369270 8.397508 17 H 2.149964 2.752918 3.095961 2.534196 4.195526 18 H 3.391435 4.673092 5.253280 4.393529 6.588604 19 H 3.390065 4.705778 6.089505 6.373520 7.699326 20 H 2.158957 2.824559 4.416930 5.348142 5.848397 21 H 2.109326 1.095225 2.451934 3.594283 2.942242 22 H 4.530969 4.147614 2.434848 1.089400 3.182681 23 H 3.336870 3.527467 2.536762 1.085654 3.997767 24 H 3.726266 3.564417 2.530744 1.087201 3.187766 25 H 5.236717 4.048636 2.463565 3.143674 1.088593 26 H 4.444051 3.291416 2.488068 3.226247 1.088821 27 H 4.789845 3.335939 2.527886 3.997169 1.083216 28 H 4.924001 4.109969 2.456275 3.136670 3.279942 29 H 4.410052 3.418860 2.533356 3.991148 3.412862 30 H 3.855090 3.440298 2.494471 3.200164 4.060010 31 H 5.326242 4.071441 4.637877 6.525337 4.582470 32 H 4.879632 3.470766 3.305355 5.165786 3.156090 33 H 4.786877 3.348378 3.812857 5.620349 3.284389 34 H 4.617666 4.051824 5.629853 7.255941 6.111888 35 H 3.965521 3.307486 4.997018 6.488641 5.229366 36 H 3.386507 3.340735 5.230202 6.537453 6.026178 37 H 4.026896 3.856658 4.964205 6.360282 6.181928 38 H 3.347434 3.173105 3.717463 4.920065 5.215126 39 H 4.591633 3.930515 4.394104 5.971956 5.393020 40 H 4.754871 6.243504 7.107871 6.419364 8.600107 41 H 4.744316 6.228084 7.066453 6.576553 8.769383 42 H 4.751402 6.254322 7.486604 7.222602 9.014462 11 12 13 14 15 11 C 0.000000 12 Si 3.544064 0.000000 13 C 3.754485 1.881045 0.000000 14 C 5.416694 1.889698 3.013479 0.000000 15 C 3.470557 1.894834 3.089099 3.096806 0.000000 16 C 7.500909 6.892446 8.683497 7.007586 6.829426 17 H 4.620140 4.662012 5.814099 5.433462 5.543010 18 H 6.380231 6.324573 7.821185 6.781500 6.769158 19 H 6.470084 5.104395 6.982881 5.041278 4.755928 20 H 4.753879 2.711563 4.588663 2.876888 2.586916 21 H 3.990875 2.486672 3.335831 3.176378 4.076994 22 H 3.077251 5.601389 5.932401 7.186409 6.073636 23 H 3.270442 5.144894 6.020959 6.551902 5.442086 24 H 3.981199 5.373844 5.950235 6.617797 6.214824 25 H 3.301869 4.916849 4.332145 6.418211 5.938867 26 H 4.058417 4.429017 4.118261 5.542332 5.869040 27 H 3.399474 3.685637 2.772209 5.011709 4.997680 28 H 1.088651 4.560584 4.496330 6.437396 4.495917 29 H 1.083891 3.165686 3.071654 5.043436 2.965684 30 H 1.087846 3.827673 4.439126 5.622971 3.311855 31 H 4.558714 2.444773 1.089120 3.131558 3.265340 32 H 3.112632 2.532217 1.084466 3.999916 3.330675 33 H 4.379759 2.500471 1.087001 3.228067 4.046287 34 H 5.969427 2.481404 3.204157 1.088758 3.269820 35 H 5.873082 2.488343 3.174413 1.088419 4.040251 36 H 5.872928 2.543407 4.002357 1.086661 3.390612 37 H 4.527210 2.500569 3.816113 3.025317 1.088433 38 H 3.010238 2.540602 3.813158 3.892176 1.085029 39 H 3.505089 2.483768 2.995845 3.747924 1.087591 40 H 7.949207 7.539080 9.260212 7.692157 7.635130 41 H 7.502649 7.213925 9.006112 7.490297 6.877493 42 H 8.196797 7.154225 8.989913 6.991068 7.110603 16 17 18 19 20 16 C 0.000000 17 H 4.560677 0.000000 18 H 2.616848 2.429367 0.000000 19 H 2.589353 4.842849 4.115719 0.000000 20 H 4.539157 4.274386 4.845868 2.418603 0.000000 21 H 6.223982 2.761929 4.854292 5.314037 3.547784 22 H 7.299418 3.592122 5.326044 7.328927 6.266146 23 H 5.576359 2.467638 3.768203 5.747451 5.065693 24 H 6.409121 2.182421 4.133197 6.681235 5.781907 25 H 9.081363 4.832886 7.166106 8.514763 6.740665 26 H 8.330123 3.922792 6.347545 7.832696 6.114682 27 H 8.989827 4.983654 7.364554 8.013995 5.945638 28 H 8.274623 5.208308 6.985952 7.434352 5.821857 29 H 8.087145 5.367460 7.159233 6.739969 4.777976 30 H 6.867302 4.618424 6.009727 5.850962 4.404654 31 H 9.330171 6.792796 8.689437 7.414063 4.996510 32 H 9.043702 5.972328 8.051908 7.458079 5.122144 33 H 9.015452 5.811248 7.946831 7.477299 5.139268 34 H 7.831231 6.490421 7.794530 5.668024 3.539277 35 H 7.440832 5.456412 6.956021 5.721641 3.696520 36 H 6.196449 5.281186 6.262696 4.179800 2.324554 37 H 6.726829 6.102131 7.048253 4.396557 2.403615 38 H 6.246948 5.133974 6.189458 4.374499 2.546219 39 H 7.862165 6.383530 7.739202 5.793529 3.671209 40 H 1.077683 4.534506 2.237963 3.616931 5.375371 41 H 1.079492 5.115877 3.244333 2.757918 4.803049 42 H 1.078908 5.254786 3.442708 2.503393 4.665848 21 22 23 24 25 21 H 0.000000 22 H 4.487530 0.000000 23 H 4.048290 1.745899 0.000000 24 H 3.594660 1.742488 1.767363 0.000000 25 H 3.986052 2.931459 4.175570 3.359824 0.000000 26 H 2.797631 3.532343 4.235374 3.025272 1.750316 27 H 3.154386 4.172808 4.913776 4.232233 1.748951 28 H 4.801792 2.821021 3.498659 4.119951 3.092715 29 H 4.208674 4.093763 4.299953 4.901714 3.681135 30 H 4.405649 3.364493 3.093842 4.246566 4.275843 31 H 4.277222 6.958679 7.008551 7.024011 5.326830 32 H 3.780550 5.430923 5.752217 5.743063 3.741078 33 H 3.169559 6.082568 6.285987 5.904394 4.141680 34 H 4.188548 8.032469 7.458570 7.594286 7.105434 35 H 3.010261 7.330446 6.819421 6.599965 6.297903 36 H 3.475803 7.461235 6.586721 6.767261 7.068950 37 H 4.683945 7.025929 6.229527 7.043190 6.967630 38 H 4.216541 5.487263 4.719436 5.741282 5.849206 39 H 4.779467 6.409830 6.020224 6.778257 6.010457 40 H 6.544483 7.323028 5.637226 6.310097 9.232156 41 H 6.791188 7.419454 5.673695 6.757427 9.385902 42 H 6.607658 8.195838 6.495522 7.237951 9.775269 26 27 28 29 30 26 H 0.000000 27 H 1.754085 0.000000 28 H 4.262518 3.639265 0.000000 29 H 4.415631 3.343705 1.747753 0.000000 30 H 4.903662 4.410052 1.748896 1.754518 0.000000 31 H 5.166404 3.748850 5.288175 3.718516 5.156870 32 H 3.967410 2.393136 3.682810 2.339161 3.930133 33 H 3.643232 2.416123 5.031904 3.853168 5.164068 34 H 6.359676 5.598802 6.973564 5.424856 6.173575 35 H 5.207429 4.820155 6.829111 5.551956 6.219764 36 H 6.116498 5.807322 6.933740 5.628031 5.907244 37 H 6.762799 5.949723 5.555146 4.043706 4.260482 38 H 5.904092 5.212882 4.018335 2.776831 2.551907 39 H 6.182611 5.044066 4.395479 2.725675 3.466732 40 H 8.432329 9.280551 8.643910 8.628255 7.369644 41 H 8.816621 9.369678 8.233571 8.097366 6.744108 42 H 8.915221 9.523901 9.040487 8.686653 7.589534 31 32 33 34 35 31 H 0.000000 32 H 1.748092 0.000000 33 H 1.747948 1.757946 0.000000 34 H 2.937443 4.206209 3.519310 0.000000 35 H 3.377008 4.213024 3.008621 1.750426 0.000000 36 H 4.163432 4.922564 4.243935 1.751263 1.750701 37 H 3.784841 4.233228 4.717761 3.002144 4.089106 38 H 4.170412 3.853271 4.733004 4.231228 4.795241 39 H 2.956973 3.022943 4.064134 3.695067 4.629649 40 H 9.982085 9.590297 9.505823 8.583119 8.014891 41 H 9.624936 9.282630 9.445336 8.250899 8.038162 42 H 9.553758 9.457313 9.304250 7.750263 7.414538 36 37 38 39 40 36 H 0.000000 37 H 3.087640 0.000000 38 H 4.014892 1.757529 0.000000 39 H 4.228809 1.744521 1.746089 0.000000 40 H 6.921018 7.623153 7.034797 8.663073 0.000000 41 H 6.709926 6.763676 6.180429 7.854122 1.766018 42 H 6.073076 6.858076 6.649906 8.167614 1.760853 41 42 41 H 0.000000 42 H 1.774256 0.000000 Interatomic angles: C1-C2-N3=121.3412 C2-N3-C4=119.3315 N3-C4-C5=121.5919 C2-C1-C6=121.3429 C1-C6-C7=120.9125 C6-C7-Si8=114.5682 C7-Si8-C9=115.0598 C7-Si8-C10=106.9343 C9-Si8-C10=106.0718 C7-Si8-C11=111.3616 C9-Si8-C11=105.4441 C10-Si8-C11=111.9497 C6-C7-Si12=115.3927 Si8-C7-Si12=110.168 C7-Si12-C13=111.1009 C7-Si12-C14=107.9831 C13-Si12-C14=106.1024 C7-Si12-C15=111.8535 C13-Si12-C15=109.7924 C14-Si12-C15=109.8259 C2-N3-C16=120.9091 C4-N3-C16=119.7533 C2-C1-H17=118.2126 C6-C1-H17=120.4205 C1-C2-H18=121.7603 N3-C2-H18=116.8981 N3-C4-H19=116.746 C5-C4-H19=121.6621 C4-C5-H20=117.5477 C6-C7-H21=106.3935 Si8-C7-H21=102.4852 Si12-C7-H21=106.5961 Si8-C9-H22=106.4634 Si8-C9-H23=114.1918 H22-C9-H23=106.7759 Si8-C9-H24=113.6391 H22-C9-H24=106.3662 H23-C9-H24=108.8556 Si8-C10-H25=109.1987 Si8-C10-H26=110.9946 H25-C10-H26=106.9988 Si8-C10-H27=114.3391 H25-C10-H27=107.2776 H26-C10-H27=107.7192 Si8-C11-H28=108.5806 Si8-C11-H29=114.6351 H28-C11-H29=107.1187 Si8-C11-H30=111.4371 H28-C11-H30=106.9384 H29-C11-H30=107.7799 Si12-C13-H31=107.7978 Si12-C13-H32=114.5901 H31-C13-H32=107.0743 Si12-C13-H33=112.0081 H31-C13-H33=106.8812 H32-C13-H33=108.107 Si12-C14-H34=109.906 Si12-C14-H35=110.4351 H34-C14-H35=107.0255 Si12-C14-H36=114.7151 H34-C14-H36=107.225 H35-C14-H36=107.1993 Si12-C15-H37=110.9936 Si12-C15-H38=114.2216 H37-C15-H38=107.9247 Si12-C15-H39=109.7957 H37-C15-H39=106.5857 H38-C15-H39=106.9657 N3-C16-H40=108.799 N3-C16-H41=109.0857 H40-C16-H41=109.9041 N3-C16-H42=108.9722 H40-C16-H42=109.4716 H41-C16-H42=110.5758 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.757362 1.031793 -0.778789 2 6 0 -3.102640 0.999199 -0.560875 3 7 0 -3.691960 -0.062293 0.016122 4 6 0 -2.941061 -1.114782 0.379486 5 6 0 -1.591397 -1.133796 0.177795 6 6 0 -0.933803 -0.050745 -0.427646 7 6 0 0.570621 0.013496 -0.634258 8 14 0 1.429537 1.628026 0.097366 9 6 0 0.321398 3.157639 0.178681 10 6 0 2.842853 2.069989 -1.062258 11 6 0 2.027132 1.347775 1.859952 12 14 0 1.553638 -1.571051 -0.093672 13 6 0 3.401554 -1.346692 -0.364225 14 6 0 1.028362 -2.995583 -1.218728 15 6 0 1.220497 -2.024655 1.715652 16 6 0 -5.164737 -0.076647 0.275128 17 1 0 -1.344635 1.892190 -1.251396 18 1 0 -3.736882 1.814239 -0.835581 19 1 0 -3.452298 -1.936534 0.834703 20 1 0 -1.058859 -1.999784 0.492521 21 1 0 0.730039 0.128088 -1.711742 22 1 0 0.915745 3.945270 0.640397 23 1 0 -0.564868 3.032794 0.793163 24 1 0 0.022388 3.531721 -0.797364 25 1 0 3.333824 2.971829 -0.700779 26 1 0 2.472845 2.288216 -2.062760 27 1 0 3.603141 1.303634 -1.151804 28 1 0 2.540743 2.245777 2.199006 29 1 0 2.718761 0.521409 1.976513 30 1 0 1.194656 1.182732 2.540505 31 1 0 3.887396 -2.297314 -0.148683 32 1 0 3.863745 -0.601104 0.273384 33 1 0 3.635053 -1.099829 -1.396751 34 1 0 1.558737 -3.904197 -0.938521 35 1 0 1.290442 -2.779636 -2.252816 36 1 0 -0.033919 -3.223474 -1.197339 37 1 0 0.709749 -2.982952 1.789738 38 1 0 0.633512 -1.290610 2.257792 39 1 0 2.162839 -2.133156 2.247699 40 1 0 -5.616304 0.754423 -0.241408 41 1 0 -5.337282 0.012999 1.336964 42 1 0 -5.577780 -1.000279 -0.099495 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5690457 0.3042369 0.2320924 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1424.8231694322 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.66166598 A.U. after 11 cycles Convg = 0.3937D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000436743 -0.010485410 -0.000205288 2 6 0.000011342 -0.000008261 -0.000086149 3 7 -0.000141649 0.000089360 0.000050772 4 6 0.000019813 0.000024895 -0.000056860 5 6 0.000046393 -0.000100100 0.000101305 6 6 0.000131600 0.011931394 0.000017539 7 6 0.000110049 0.005797896 0.000455693 8 14 0.000055755 -0.000022433 0.000058936 9 6 -0.000035923 0.000035196 -0.000075844 10 6 0.000007074 0.000040636 0.000010719 11 6 0.000092328 0.000017826 0.000031325 12 14 -0.000349967 -0.007100718 -0.000271694 13 6 -0.000037693 0.000048320 0.000010630 14 6 0.000013498 -0.000002099 -0.000086524 15 6 0.000327244 -0.000184074 -0.000294416 16 6 0.000104956 -0.000034288 -0.000014207 17 1 0.000012136 -0.000112397 0.000018822 18 1 0.000011334 -0.000008000 -0.000024716 19 1 0.000009117 0.000004431 0.000016765 20 1 0.000026094 -0.000070276 -0.000019469 21 1 0.000082809 0.000011687 -0.000058473 22 1 -0.000054171 -0.000029945 -0.000011665 23 1 0.000156271 -0.000010041 0.000062403 24 1 0.000038403 0.000024862 0.000029475 25 1 -0.000007545 -0.000009313 -0.000005829 26 1 0.000006998 -0.000012442 -0.000007392 27 1 0.000036116 -0.000006677 -0.000004643 28 1 0.000013174 0.000022888 0.000001580 29 1 0.000000904 0.000027126 0.000049005 30 1 0.000073774 0.000016495 0.000003786 31 1 0.000011577 0.000001346 -0.000001048 32 1 -0.000017065 -0.000107993 -0.000000625 33 1 0.000012211 -0.000026977 -0.000033469 34 1 0.000003023 -0.000024069 0.000013408 35 1 0.000020465 -0.000005945 -0.000028306 36 1 0.000034253 0.000103731 0.000064067 37 1 0.000060674 0.000080763 0.000045749 38 1 -0.000319903 0.000121706 0.000148441 39 1 -0.000131560 -0.000030450 0.000082697 40 1 0.000008361 0.000009618 0.000000047 41 1 -0.000006007 -0.000007037 -0.000003659 42 1 0.000000481 -0.000011233 0.000017114 ------------------------------------------------------------------- Cartesian Forces: Max 0.011931394 RMS 0.001636961 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000019( 1) 3 N 2 0.000105( 2) 1 0.000241( 42) 4 C 3 0.000069( 3) 2 0.000418( 43) 1 -0.000815( 82) 0 5 C 4 -0.000078( 4) 3 0.000183( 44) 2 -0.000365( 83) 0 6 C 1 0.000025( 5) 2 0.000021( 45) 3 -0.000480( 84) 0 7 C 6 -0.000225( 6) 1 0.000256( 46) 2 -0.000009( 85) 0 8 Si 7 -0.000200( 7) 6 -0.000553( 47) 1 0.001704( 86) 0 9 C 8 -0.000072( 8) 7 -0.000282( 48) 6 0.000519( 87) 0 10 C 8 -0.000015( 9) 7 -0.000081( 49) 6 -0.000198( 88) 0 11 C 8 0.000154( 10) 7 -0.000527( 50) 6 -0.000183( 89) 0 12 Si 7 -0.000052( 11) 6 0.000676( 51) 1 0.022367( 90) 0 13 C 12 0.000022( 12) 7 -0.000052( 52) 6 -0.000403( 91) 0 14 C 12 -0.000041( 13) 7 0.000273( 53) 6 -0.000295( 92) 0 15 C 12 -0.000052( 14) 7 -0.000618( 54) 6 -0.000377( 93) 0 16 C 3 -0.000002( 15) 2 0.000289( 55) 1 0.000068( 94) 0 17 H 1 -0.000018( 16) 2 -0.000023( 56) 3 -0.000200( 95) 0 18 H 2 -0.000023( 17) 1 -0.000030( 57) 6 0.000014( 96) 0 19 H 4 0.000017( 18) 3 -0.000018( 58) 2 -0.000008( 97) 0 20 H 5 0.000032( 19) 4 0.000014( 59) 3 0.000125( 98) 0 21 H 7 -0.000032( 20) 6 0.000145( 60) 1 -0.000133( 99) 0 22 H 9 0.000007( 21) 8 0.000052( 61) 7 0.000113( 100) 0 23 H 9 0.000094( 22) 8 -0.000284( 62) 7 -0.000041( 101) 0 24 H 9 -0.000041( 23) 8 0.000024( 63) 7 0.000064( 102) 0 25 H 10 0.000000( 24) 8 0.000024( 64) 7 -0.000012( 103) 0 26 H 10 0.000004( 25) 8 0.000014( 65) 7 -0.000027( 104) 0 27 H 10 0.000029( 26) 8 -0.000045( 66) 7 0.000009( 105) 0 28 H 11 0.000007( 27) 8 0.000051( 67) 7 0.000012( 106) 0 29 H 11 -0.000032( 28) 8 0.000064( 68) 7 -0.000063( 107) 0 30 H 11 0.000034( 29) 8 0.000090( 69) 7 0.000099( 108) 0 31 H 13 0.000011( 30) 12 -0.000007( 70) 7 -0.000006( 109) 0 32 H 13 -0.000088( 31) 12 0.000074( 71) 7 -0.000101( 110) 0 33 H 13 0.000025( 32) 12 0.000048( 72) 7 -0.000055( 111) 0 34 H 14 -0.000002( 33) 12 0.000057( 73) 7 0.000006( 112) 0 35 H 14 0.000004( 34) 12 0.000015( 74) 7 0.000066( 113) 0 36 H 14 0.000045( 35) 12 -0.000189( 75) 7 -0.000138( 114) 0 37 H 15 0.000041( 36) 12 0.000211( 76) 7 -0.000019( 115) 0 38 H 15 0.000316( 37) 12 -0.000403( 77) 7 -0.000051( 116) 0 39 H 15 -0.000128( 38) 12 -0.000064( 78) 7 0.000171( 117) 0 40 H 16 -0.000009( 39) 3 0.000007( 79) 2 -0.000015( 118) 0 41 H 16 -0.000009( 40) 3 -0.000001( 80) 2 0.000007( 119) 0 42 H 16 0.000014( 41) 3 0.000026( 81) 2 -0.000013( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.022367295 RMS 0.002057144 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 19 out of a maximum of 130 on scan point 8 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 16 17 18 19 Trust test= 4.37D-01 RLast= 9.88D-02 DXMaxT set to 4.00D-01 Eigenvalues --- -0.00025 0.00151 0.00191 0.00289 0.00643 Eigenvalues --- 0.00768 0.00981 0.02332 0.03591 0.04075 Eigenvalues --- 0.04806 0.06803 0.07562 0.07693 0.07774 Eigenvalues --- 0.07911 0.07998 0.08091 0.08179 0.08280 Eigenvalues --- 0.08452 0.08666 0.09018 0.09333 0.09598 Eigenvalues --- 0.09756 0.10586 0.13118 0.13241 0.15837 Eigenvalues --- 0.16754 0.17687 0.17828 0.18320 0.18599 Eigenvalues --- 0.18709 0.19317 0.19607 0.19884 0.20069 Eigenvalues --- 0.20521 0.20819 0.21252 0.21778 0.22278 Eigenvalues --- 0.23061 0.24298 0.26100 0.27397 0.28275 Eigenvalues --- 0.29933 0.30116 0.30223 0.30631 0.31088 Eigenvalues --- 0.31445 0.31515 0.31734 0.32304 0.32460 Eigenvalues --- 0.32605 0.32912 0.33145 0.33589 0.33742 Eigenvalues --- 0.33821 0.34111 0.34246 0.34525 0.35099 Eigenvalues --- 0.35137 0.35697 0.36234 0.36404 0.37623 Eigenvalues --- 0.37781 0.38330 0.38344 0.38363 0.38405 Eigenvalues --- 0.38440 0.38499 0.38521 0.38548 0.38587 Eigenvalues --- 0.38618 0.38757 0.38983 0.39181 0.39289 Eigenvalues --- 0.39454 0.39518 0.39879 0.40036 0.40553 Eigenvalues --- 0.40744 0.41138 0.41242 0.41299 0.41327 Eigenvalues --- 0.41618 0.43910 0.44697 0.46439 0.47271 Eigenvalues --- 0.48882 0.49506 0.50118 0.51850 0.56236 Eigenvalues --- 0.58095 0.60258 0.61846 0.76024 0.84111 Eigenvalues --- 0.96127 2.12187 3.47135 24.160141000.00000 RFO step: Lambda=-2.61565861D-04. Quartic linear search produced a step of -0.32430. Maximum step size ( 0.400) exceeded in Quadratic search. -- Step size scaled by 0.068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57608 -0.00002 -0.00011 0.00046 0.00034 2.57642 r2 2.54025 0.00011 0.00010 -0.00086 -0.00076 2.53949 r3 2.53788 0.00007 -0.00008 0.00094 0.00086 2.53874 r4 2.57907 -0.00008 0.00002 -0.00086 -0.00084 2.57822 r5 2.65467 0.00002 0.00019 -0.00041 -0.00023 2.65444 r6 2.87220 -0.00023 -0.00035 -0.00161 -0.00196 2.87024 r7 3.72219 -0.00020 -0.00008 0.00066 0.00057 3.72277 r8 3.57268 -0.00007 -0.00007 -0.00007 -0.00014 3.57254 r9 3.55425 -0.00002 -0.00011 0.00025 0.00014 3.55439 r10 3.55669 0.00015 0.00013 0.00069 0.00082 3.55750 r11 3.66887 -0.00005 0.00005 -0.00043 -0.00038 3.66849 r12 3.55466 0.00002 -0.00001 -0.00016 -0.00017 3.55449 r13 3.57101 -0.00004 0.00025 0.00005 0.00031 3.57132 r14 3.58072 -0.00005 -0.00009 0.00037 0.00028 3.58100 r15 2.82599 0.00000 -0.00003 -0.00006 -0.00010 2.82589 r16 2.01234 -0.00002 -0.00002 0.00005 0.00003 2.01238 r17 2.01946 -0.00002 0.00002 -0.00020 -0.00018 2.01927 r18 2.02109 0.00002 -0.00003 0.00025 0.00022 2.02132 r19 2.01110 0.00003 0.00003 0.00022 0.00025 2.01136 r20 2.06967 -0.00003 -0.00012 -0.00085 -0.00097 2.06870 r21 2.05867 0.00001 0.00001 -0.00015 -0.00014 2.05853 r22 2.05159 0.00009 0.00005 0.00028 0.00033 2.05191 r23 2.05451 -0.00004 -0.00003 -0.00017 -0.00020 2.05431 r24 2.05714 0.00000 0.00004 -0.00015 -0.00011 2.05703 r25 2.05757 0.00000 0.00001 0.00000 0.00001 2.05759 r26 2.04698 0.00003 -0.00001 0.00031 0.00029 2.04728 r27 2.05725 0.00001 0.00002 0.00002 0.00003 2.05729 r28 2.04826 -0.00003 -0.00003 -0.00026 -0.00028 2.04797 r29 2.05573 0.00003 -0.00004 -0.00004 -0.00008 2.05565 r30 2.05814 0.00001 0.00001 0.00005 0.00005 2.05819 r31 2.04934 -0.00009 -0.00012 -0.00042 -0.00054 2.04880 r32 2.05413 0.00003 0.00011 0.00032 0.00044 2.05457 r33 2.05745 0.00000 0.00000 0.00005 0.00006 2.05751 r34 2.05681 0.00000 -0.00004 -0.00006 -0.00010 2.05672 r35 2.05349 0.00005 0.00003 0.00009 0.00012 2.05361 r36 2.05684 0.00004 0.00000 -0.00010 -0.00010 2.05674 r37 2.05041 0.00032 0.00046 0.00174 0.00220 2.05261 r38 2.05525 -0.00013 -0.00033 -0.00133 -0.00165 2.05360 r39 2.03653 -0.00001 0.00008 -0.00032 -0.00025 2.03628 r40 2.03994 -0.00001 -0.00004 -0.00041 -0.00045 2.03949 r41 2.03884 0.00001 -0.00003 0.00074 0.00071 2.03955 a1 2.11780 0.00024 0.00008 0.00017 0.00025 2.11806 a2 2.08273 0.00042 -0.00007 -0.00009 -0.00017 2.08256 a3 2.12218 0.00018 0.00002 0.00003 0.00005 2.12223 a4 2.11783 0.00002 0.00004 0.00014 0.00019 2.11802 a5 2.11032 0.00026 0.00018 0.00110 0.00129 2.11161 a6 1.99959 -0.00055 0.00005 -0.00442 -0.00437 1.99522 a7 2.00817 -0.00028 -0.00009 -0.00216 -0.00225 2.00592 a8 1.86635 -0.00008 0.00044 -0.00095 -0.00051 1.86584 a9 1.94363 -0.00053 -0.00025 -0.00001 -0.00026 1.94336 a10 2.01398 0.00068 0.00009 0.00170 0.00179 2.01578 a11 1.93908 -0.00005 -0.00033 -0.00163 -0.00195 1.93713 a12 1.88466 0.00027 0.00096 0.00175 0.00271 1.88737 a13 1.95221 -0.00062 -0.00116 -0.00240 -0.00356 1.94865 a14 2.11026 0.00029 -0.00037 0.00387 0.00350 2.11376 a15 2.06320 -0.00002 -0.00009 -0.00034 -0.00042 2.06278 a16 2.12512 -0.00003 -0.00004 -0.00071 -0.00074 2.12437 a17 2.03760 -0.00002 0.00007 -0.00066 -0.00059 2.03702 a18 2.05159 0.00001 -0.00009 0.00025 0.00016 2.05175 a19 1.85692 0.00014 0.00058 0.00397 0.00455 1.86147 a20 1.85814 0.00005 0.00021 0.00175 0.00196 1.86010 a21 1.99302 -0.00028 -0.00039 -0.00277 -0.00316 1.98986 a22 1.98338 0.00002 0.00001 0.00042 0.00043 1.98381 a23 1.90588 0.00002 -0.00005 0.00071 0.00066 1.90654 a24 1.93722 0.00001 -0.00024 0.00127 0.00103 1.93825 a25 1.99559 -0.00005 0.00024 -0.00155 -0.00131 1.99428 a26 1.89509 0.00005 -0.00030 -0.00012 -0.00042 1.89467 a27 2.00076 0.00006 -0.00005 -0.00060 -0.00066 2.00010 a28 1.94494 0.00009 0.00054 0.00126 0.00180 1.94674 a29 1.88143 -0.00001 0.00000 0.00020 0.00020 1.88162 a30 1.99997 0.00007 0.00029 0.00009 0.00038 2.00036 a31 1.95491 0.00005 -0.00024 0.00007 -0.00017 1.95474 a32 1.91822 0.00006 -0.00052 0.00016 -0.00036 1.91786 a33 1.92746 0.00001 0.00107 0.00046 0.00153 1.92898 a34 2.00216 -0.00019 -0.00054 -0.00076 -0.00130 2.00085 a35 1.93720 0.00021 0.00044 0.00536 0.00580 1.94300 a36 1.99354 -0.00040 -0.00166 -0.00716 -0.00882 1.98472 a37 1.91630 -0.00006 0.00077 0.00110 0.00187 1.91817 a38 1.89890 0.00001 0.00013 -0.00044 -0.00031 1.89859 a39 1.90391 0.00000 -0.00007 -0.00051 -0.00057 1.90333 a40 1.90192 0.00003 -0.00003 0.00103 0.00100 1.90293 d1 -0.00563 -0.00081 -0.00011 -0.00134 -0.00145 -0.00709 d2 0.00048 -0.00036 -0.00019 0.00077 0.00058 0.00106 d3 0.01681 -0.00048 0.00030 0.00047 0.00078 0.01759 d4 3.17588 -0.00001 0.00052 0.00538 0.00590 3.18178 d6 5.79580 0.00052 0.00062 0.00290 0.00352 5.79931 d7 3.74494 -0.00020 -0.00013 0.00021 0.00007 3.74502 d8 1.60532 -0.00018 -0.00018 0.00078 0.00060 1.60592 d10 3.16442 -0.00040 -0.00433 -0.01168 -0.01601 3.14841 d11 1.14046 -0.00030 -0.00440 -0.01076 -0.01515 1.12531 d12 5.31258 -0.00038 -0.00329 -0.00842 -0.01171 5.30087 d13 3.12037 0.00007 0.00012 0.01611 0.01623 3.13661 d14 3.12747 -0.00020 -0.00003 0.00035 0.00032 3.12779 d15 3.15405 0.00001 0.00017 -0.00037 -0.00020 3.15385 d16 3.14165 -0.00001 -0.00016 0.00029 0.00013 3.14179 d17 3.13925 0.00013 -0.00004 -0.00086 -0.00089 3.13836 d18 5.20079 -0.00013 0.00068 0.00721 0.00789 5.20868 d19 3.09845 0.00011 -0.00035 0.00140 0.00105 3.09950 d20 1.04661 -0.00004 -0.00062 0.00062 0.00000 1.04661 d21 5.13611 0.00006 -0.00032 0.00251 0.00219 5.13829 d22 3.12370 -0.00001 0.00250 -0.03282 -0.03032 3.09339 d23 1.06904 -0.00003 0.00268 -0.03414 -0.03146 1.03758 d24 5.22120 0.00001 0.00268 -0.03332 -0.03063 5.19056 d25 3.08787 0.00001 0.00779 0.00916 0.01695 3.10482 d26 0.99833 -0.00006 0.00821 0.01020 0.01841 1.01674 d27 5.13914 0.00010 0.00797 0.01014 0.01811 5.15725 d28 3.24777 -0.00001 0.00094 0.00402 0.00496 3.25273 d29 1.16942 -0.00010 0.00070 0.00392 0.00462 1.17405 d30 5.29511 -0.00005 0.00080 0.00433 0.00514 5.30024 d31 3.14679 0.00001 -0.00586 0.00501 -0.00085 3.14594 d32 1.08983 0.00007 -0.00614 0.00475 -0.00139 1.08844 d33 5.25669 -0.00014 -0.00706 0.00441 -0.00264 5.25405 d34 2.00759 -0.00002 -0.00531 -0.00614 -0.01144 1.99615 d35 -0.12665 -0.00005 -0.00480 -0.00553 -0.01033 -0.13698 d36 4.05984 0.00017 -0.00385 0.00019 -0.00365 4.05619 d37 0.19687 -0.00002 0.01367 -0.23184 -0.21817 -0.02130 d38 4.38759 0.00001 0.01338 -0.22567 -0.21228 4.17530 d39 2.27905 -0.00001 0.01374 -0.22759 -0.21386 2.06519 d5 7.16384 0.00170 0.00293 0.01299 0.01592 7.17976 d9 3.14159 0.02237 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.001704 0.002500 YES RMS Force 0.000251 0.001667 YES Maximum Displacement 0.218173 0.010000 NO RMS Displacement 0.034646 0.006667 NO Predicted change in Energy=-8.004081D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.363384( 1) 3 3 N 2 1.343841( 2) 1 121.356( 42) 4 4 C 3 1.343444( 3) 2 119.322( 43) 1 -0.406( 82) 0 5 5 C 4 1.364338( 4) 3 121.595( 44) 2 0.061( 83) 0 6 6 C 1 1.404671( 5) 2 121.354( 45) 3 1.008( 84) 0 7 7 C 6 1.518865( 6) 1 120.986( 46) 2 182.302( 85) 0 8 8 Si 7 1.970004( 7) 6 114.318( 47) 1 411.370( 86) 0 9 9 C 8 1.890509( 8) 7 114.931( 48) 6 332.276( 87) 0 10 10 C 8 1.880904( 9) 7 106.905( 49) 6 214.574( 88) 0 11 11 C 8 1.882550( 10) 7 111.346( 50) 6 92.012( 89) 0 12 12 Si 7 1.941279( 11) 6 115.495( 51) 1 180.000( 90) 0 13 13 C 12 1.880953( 12) 7 110.989( 52) 6 180.391( 91) 0 14 14 C 12 1.889860( 13) 7 108.138( 53) 6 64.476( 92) 0 15 15 C 12 1.894983( 14) 7 111.649( 54) 6 303.717( 93) 0 16 16 C 3 1.495396( 15) 2 121.110( 55) 1 179.714( 94) 0 17 17 H 1 1.064904( 16) 2 118.188( 56) 3 179.209( 95) 0 18 18 H 2 1.068553( 17) 1 121.718( 57) 6 180.702( 96) 0 19 19 H 4 1.069634( 18) 3 116.712( 58) 2 180.011( 97) 0 20 20 H 5 1.064363( 19) 4 117.557( 59) 3 179.815( 98) 0 21 21 H 7 1.094709( 20) 6 106.654( 60) 1 298.435( 99) 0 22 22 H 9 1.089326( 21) 8 106.576( 61) 7 177.588(100) 0 23 23 H 9 1.085826( 22) 8 114.011( 62) 7 59.966(101) 0 24 24 H 9 1.087094( 23) 8 113.664( 63) 7 294.402(102) 0 25 25 H 10 1.088536( 24) 8 109.237( 64) 7 177.238(103) 0 26 26 H 10 1.088827( 25) 8 111.054( 65) 7 59.449(104) 0 27 27 H 10 1.083372( 26) 8 114.264( 66) 7 297.397(105) 0 28 28 H 11 1.088669( 27) 8 108.556( 67) 7 177.893(106) 0 29 29 H 11 1.083742( 28) 8 114.597( 68) 7 58.255(107) 0 30 30 H 11 1.087804( 29) 8 111.540( 69) 7 295.489(108) 0 31 31 H 13 1.089148( 30) 12 107.809( 70) 7 186.368(109) 0 32 32 H 13 1.084181( 31) 12 114.612( 71) 7 67.268(110) 0 33 33 H 13 1.087233( 32) 12 111.998( 72) 7 303.682(111) 0 34 34 H 14 1.088788( 33) 12 109.885( 73) 7 180.249(112) 0 35 35 H 14 1.088367( 34) 12 110.523( 74) 7 62.363(113) 0 36 36 H 14 1.086724( 35) 12 114.640( 75) 7 301.035(114) 0 37 37 H 15 1.088380( 36) 12 111.326( 76) 7 114.371(115) 0 38 38 H 15 1.086193( 37) 12 113.716( 77) 7 -7.848(116) 0 39 39 H 15 1.086717( 38) 12 109.903( 78) 7 232.402(117) 0 40 40 H 16 1.077552( 39) 3 108.781( 79) 2 -1.220(118) 0 41 41 H 16 1.079253( 40) 3 109.053( 80) 2 239.227(119) 0 42 42 H 16 1.079285( 41) 3 109.030( 81) 2 118.327(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.363384 3 7 0 1.147577 0.000000 2.062651 4 6 0 2.318883 -0.008302 1.404762 5 6 0 2.372972 -0.015517 0.041516 6 6 0 1.199366 -0.021097 -0.730875 7 6 0 1.191099 0.031366 -2.248811 8 14 0 0.120756 1.502819 -3.003866 9 6 0 -1.317453 2.079348 -1.920727 10 6 0 -0.643143 0.861186 -4.598409 11 6 0 1.173147 3.036328 -3.295104 12 14 0 2.937464 -0.006816 -3.095756 13 6 0 2.780063 0.075569 -4.968301 14 6 0 3.741024 -1.673774 -2.712206 15 6 0 4.048066 1.395935 -2.471407 16 6 0 1.141166 0.006385 3.558019 17 1 0 -0.938517 -0.012954 -0.503030 18 1 0 -0.908951 0.004849 1.925159 19 1 0 3.206012 -0.008143 2.002357 20 1 0 3.335365 -0.018843 -0.413081 21 1 0 0.654892 -0.859721 -2.590619 22 1 0 -1.783591 2.914664 -2.441874 23 1 0 -1.015777 2.446424 -0.944374 24 1 0 -2.093169 1.329081 -1.789821 25 1 0 -1.284574 1.630890 -5.023888 26 1 0 -1.271166 -0.007917 -4.409221 27 1 0 0.078189 0.586869 -5.358753 28 1 0 0.547863 3.805154 -3.745798 29 1 0 2.017964 2.884675 -3.956755 30 1 0 1.552698 3.443636 -2.360567 31 1 0 3.773478 -0.063682 -5.392540 32 1 0 2.400726 1.017360 -5.348539 33 1 0 2.154609 -0.722870 -5.359935 34 1 0 4.726920 -1.724060 -3.171488 35 1 0 3.152073 -2.486917 -3.132300 36 1 0 3.868823 -1.882199 -1.653341 37 1 0 4.902088 1.008602 -1.918966 38 1 0 3.533548 2.110295 -1.835186 39 1 0 4.447585 1.954312 -3.313756 40 1 0 0.119803 0.032222 3.900463 41 1 0 1.663855 0.883032 3.908837 42 1 0 1.621453 -0.891477 3.915827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363384 0.000000 3 N 2.360395 1.343841 0.000000 4 C 2.711207 2.319267 1.343444 0.000000 5 C 2.373386 2.716353 2.363645 1.364338 0.000000 6 C 1.404671 2.413471 2.794085 2.411312 1.404981 7 C 2.544966 3.803637 4.311796 3.823881 2.577717 8 Si 3.360991 4.620165 5.383533 5.152791 4.080708 9 C 3.122269 4.104237 5.125170 5.351645 4.675264 10 C 4.722355 6.057908 6.951118 6.750383 5.603076 11 C 4.631767 5.683051 6.158366 5.715874 4.678287 12 Si 4.267604 5.339726 5.460120 4.542831 3.187665 13 C 5.693722 6.915540 7.218379 6.390278 5.027155 14 C 4.914554 5.779897 5.685661 4.663230 3.493475 15 C 4.944019 5.748138 5.560499 4.470642 3.333604 16 C 3.736550 2.473606 1.495396 2.454332 3.726073 17 H 1.064904 2.089134 3.306762 3.774963 3.355965 18 H 2.128956 1.068553 2.061125 3.269541 3.784118 19 H 3.779949 3.269077 2.059333 1.069634 2.130471 20 H 3.360900 3.779000 3.303940 2.082763 1.064363 21 H 2.807011 4.099042 4.757603 4.410993 3.254630 22 H 4.199906 5.114338 6.113735 6.338031 5.659523 23 H 2.812229 3.513195 4.439289 4.760680 4.303110 24 H 3.057985 4.011299 5.206768 5.608936 5.010804 25 H 5.435935 6.716188 7.667738 7.549795 6.461163 26 H 4.588808 5.910914 6.909089 6.833071 5.752293 27 H 5.391360 6.748159 7.520987 7.149830 5.898458 28 H 5.367528 6.393989 6.969716 6.648852 5.680872 29 H 5.296171 6.379451 6.731431 6.099650 4.952102 30 H 4.454411 5.304462 5.620286 5.165329 4.290524 31 H 6.581997 7.738585 7.904384 6.951420 5.611836 32 H 5.950241 7.200584 7.584928 6.831234 5.488196 33 H 5.821837 7.097035 7.525386 6.804317 5.451946 34 H 5.947646 6.773567 6.571171 5.448352 4.334003 35 H 5.092310 6.027561 6.098383 5.236666 4.097307 36 H 4.609121 5.254626 4.975585 3.907147 2.931657 37 H 5.360054 5.985112 5.564791 4.330614 3.359872 38 H 4.506353 5.212500 5.033819 4.057232 3.063988 39 H 5.880589 6.743589 6.604176 5.536032 4.409319 40 H 3.902436 2.540111 2.105923 3.326578 4.468839 41 H 4.339028 3.166621 2.110613 2.737503 4.033163 42 H 4.330998 3.152587 2.110343 2.751699 4.042569 6 7 8 9 10 6 C 0.000000 7 C 1.518865 0.000000 8 Si 2.941464 1.970004 0.000000 9 C 3.487405 3.254950 1.890509 0.000000 10 C 4.373909 3.094132 1.880904 3.018044 0.000000 11 C 3.990464 3.181956 1.882550 3.001301 3.119096 12 Si 2.934937 1.941279 3.197074 4.882324 3.978962 13 C 4.523685 3.149982 3.601105 5.485661 3.531623 14 C 3.621745 3.102315 4.825158 6.348272 5.404138 15 C 3.626641 3.173934 3.964681 5.436827 5.178565 16 C 4.289377 5.807099 6.807268 6.352846 8.392959 17 H 2.150005 2.754084 3.110275 2.555619 4.198035 18 H 3.391193 4.672573 5.253523 4.388766 6.584900 19 H 3.390774 4.704664 6.071580 6.341131 7.690373 20 H 2.159511 2.823173 4.400151 5.322041 5.841228 21 H 2.111491 1.094709 2.457167 3.602365 2.945783 22 H 4.521531 4.147222 2.436325 1.089326 3.188735 23 H 3.322815 3.521982 2.534484 1.085826 4.000475 24 H 3.712834 3.561060 2.530920 1.087094 3.195256 25 H 5.227713 4.048269 2.464111 3.135571 1.088536 26 H 4.431020 3.275922 2.488934 3.248296 1.088827 27 H 4.800408 3.349461 2.527106 3.999416 1.083372 28 H 4.914715 4.110498 2.456345 3.128689 3.288220 29 H 4.418135 3.426681 2.533163 3.989857 3.404074 30 H 3.845142 3.433195 2.496210 3.208193 4.061860 31 H 5.325316 4.069490 4.637032 6.524082 4.581765 32 H 4.883081 3.470402 3.306270 5.167452 3.138825 33 H 4.778407 3.343100 3.826396 5.633453 3.304024 34 H 4.615226 4.053996 5.626507 7.250156 6.128391 35 H 3.957294 3.311755 5.012322 6.503487 5.269055 36 H 3.382402 3.344626 5.227836 6.531677 6.046274 37 H 4.022685 3.851653 4.927717 6.311037 6.160417 38 H 3.348244 3.159129 3.658140 4.851853 5.161436 39 H 4.596134 3.928935 4.361344 5.932269 5.362907 40 H 4.755796 6.241895 7.059209 6.335826 8.573220 41 H 4.749749 6.234216 7.109905 6.656063 8.814530 42 H 4.746320 6.248168 7.474416 7.178324 8.982896 11 12 13 14 15 11 C 0.000000 12 Si 3.523248 0.000000 13 C 3.761364 1.880953 0.000000 14 C 5.396186 1.889860 3.012243 0.000000 15 C 3.410942 1.894983 3.096074 3.094410 0.000000 16 C 7.493122 6.891995 8.682678 6.992705 6.836292 17 H 4.642513 4.663207 5.811568 5.434785 5.543057 18 H 6.385620 6.324922 7.818799 6.778289 6.770297 19 H 6.439288 5.105182 6.984161 5.028685 4.763933 20 H 4.723908 2.712050 4.589913 2.861701 2.597353 21 H 3.993005 2.488523 3.323325 3.194006 4.076252 22 H 3.079789 5.590256 5.938874 7.186669 6.026245 23 H 3.265778 5.125909 6.018417 6.536698 5.392389 24 H 3.981129 5.366317 5.951674 6.626141 6.179304 25 H 3.317280 4.921928 4.352400 6.443704 5.916707 26 H 4.059970 4.408828 4.090477 5.547702 5.832680 27 H 3.384882 3.694464 2.777410 5.052829 4.975065 28 H 1.088669 4.545752 4.515200 6.425204 4.436196 29 H 1.083742 3.153968 3.081411 5.029641 2.922998 30 H 1.087804 3.789948 4.432898 5.576766 3.229896 31 H 4.557524 2.444866 1.089148 3.126922 3.277026 32 H 3.130460 2.532203 1.084181 3.998606 3.336906 33 H 4.399814 2.500420 1.087233 3.229768 4.051927 34 H 5.941875 2.481293 3.202726 1.088788 3.268842 35 H 5.869317 2.489637 3.174212 1.088367 4.039322 36 H 5.844139 2.542647 4.000902 1.086724 3.383419 37 H 4.462110 2.505126 3.830402 3.028603 1.088380 38 H 2.925814 2.535057 3.811070 3.889909 1.086193 39 H 3.448630 2.484756 3.007959 3.744877 1.086717 40 H 7.868315 7.542402 9.259257 7.729881 7.608659 41 H 7.534868 7.174833 8.983400 7.395275 6.830449 42 H 8.223511 7.188658 9.011397 7.002527 7.205376 16 17 18 19 20 16 C 0.000000 17 H 4.562628 0.000000 18 H 2.620918 2.428434 0.000000 19 H 2.585321 4.842944 4.115707 0.000000 20 H 4.537046 4.274832 4.845838 2.418923 0.000000 21 H 6.228351 2.759347 4.856474 5.322483 3.554389 22 H 7.280866 3.611678 5.320057 7.293156 6.239004 23 H 5.556774 2.499859 3.769207 5.703650 5.029140 24 H 6.388259 2.188633 4.117893 6.652075 5.760321 25 H 9.064898 4.822877 7.146633 8.498230 6.732384 26 H 8.324451 3.920333 6.344741 7.820068 6.098310 27 H 8.998650 4.997152 7.373505 8.020178 5.952793 28 H 8.253994 5.225211 6.980286 7.392448 5.787929 29 H 8.094761 5.391219 7.173363 6.729849 4.766926 30 H 6.856655 4.648076 6.020998 5.803735 4.354236 31 H 9.329871 6.790639 8.687840 7.416846 4.998896 32 H 9.051814 5.974198 8.055174 7.465642 5.128939 33 H 9.004932 5.801805 7.936471 7.471254 5.134316 34 H 7.819101 6.491974 7.792816 5.659170 3.528881 35 H 7.417592 5.455866 6.948288 5.701923 3.676837 36 H 6.177793 5.284677 6.260490 4.161193 2.301069 37 H 6.719103 6.095992 7.039389 4.391722 2.403738 38 H 6.263912 5.126616 6.189418 4.395657 2.568051 39 H 7.870713 6.385954 7.742036 5.801189 3.680257 40 H 1.077552 4.529110 2.227310 3.623413 5.380438 41 H 1.079253 5.199970 3.365339 2.609043 4.720836 42 H 1.079285 5.181847 3.342020 2.636753 4.736921 21 22 23 24 25 21 H 0.000000 22 H 4.496032 0.000000 23 H 4.053622 1.746795 0.000000 24 H 3.603328 1.742149 1.767487 0.000000 25 H 3.985658 2.926412 4.168907 3.347253 0.000000 26 H 2.782550 3.560128 4.253725 3.053606 1.750338 27 H 3.176126 4.170495 4.913394 4.242988 1.749067 28 H 4.806970 2.815825 3.484121 4.114831 3.117493 29 H 4.212457 4.092381 4.297684 4.900703 3.690191 30 H 4.402030 3.378941 3.097918 4.253168 4.292953 31 H 4.267320 6.961177 7.001698 7.024025 5.347090 32 H 3.765301 5.436632 5.754249 5.740795 3.750100 33 H 3.152300 6.103782 6.292293 5.916066 4.181040 34 H 4.203082 8.027256 7.438517 7.598966 7.129175 35 H 3.029372 7.349458 6.818786 6.623946 6.341788 36 H 3.500472 7.455297 6.564977 6.773204 7.089421 37 H 4.688328 6.971715 6.167519 7.003785 6.950005 38 H 4.204561 5.411751 4.647891 5.680871 5.797582 39 H 4.777680 6.364747 5.975322 6.744980 5.990559 40 H 6.573890 7.221955 5.530856 6.241669 9.174534 41 H 6.804272 7.506260 5.760058 6.840240 9.436424 42 H 6.577924 8.154839 6.458956 7.161265 9.732720 26 27 28 29 30 26 H 0.000000 27 H 1.753893 0.000000 28 H 4.276507 3.630368 0.000000 29 H 4.403430 3.317866 1.747278 0.000000 30 H 4.907588 4.395954 1.749072 1.754060 0.000000 31 H 5.139889 3.752268 5.299457 3.719693 5.140624 32 H 3.926360 2.362118 3.711290 2.360177 3.941313 33 H 3.626424 2.454982 5.068538 3.873237 5.168973 34 H 6.360359 5.633402 6.954607 5.403288 6.118690 35 H 5.228864 4.884058 6.837284 5.551570 6.190722 36 H 6.125953 5.847673 6.910365 5.608430 5.850567 37 H 6.733777 5.939696 5.487923 3.998800 4.164471 38 H 5.847885 5.164867 3.929033 2.719874 2.444912 39 H 6.144469 5.014332 4.338214 2.679940 3.392201 40 H 8.425394 9.275907 8.537188 8.571778 7.272650 41 H 8.865564 9.406926 8.269079 8.124007 6.773069 42 H 8.857446 9.517615 9.050494 8.740370 7.628306 31 32 33 34 35 31 H 0.000000 32 H 1.747867 0.000000 33 H 1.748236 1.757584 0.000000 34 H 2.932402 4.203108 3.522565 0.000000 35 H 3.371483 4.213810 3.011504 1.750322 0.000000 36 H 4.159051 4.921102 4.245164 1.751031 1.751209 37 H 3.806477 4.244863 4.731480 3.011135 4.093089 38 H 4.175944 3.849863 4.727806 4.232271 4.791908 39 H 2.974569 3.034444 4.075768 3.691706 4.629880 40 H 9.985913 9.576907 9.511340 8.621052 8.062287 41 H 9.584487 9.287627 9.419655 8.143113 7.946631 42 H 9.589689 9.491016 9.292601 7.782489 7.386766 36 37 38 39 40 36 H 0.000000 37 H 3.081384 0.000000 38 H 4.010672 1.758877 0.000000 39 H 4.220280 1.745389 1.745269 0.000000 40 H 6.968852 7.595349 6.990688 8.629548 0.000000 41 H 6.591373 6.668224 6.164067 7.814259 1.762965 42 H 6.086692 6.958281 6.763201 8.267551 1.763068 41 42 41 H 0.000000 42 H 1.775029 0.000000 Interatomic angles: C1-C2-N3=121.3557 C2-N3-C4=119.322 N3-C4-C5=121.5948 C2-C1-C6=121.3535 C1-C6-C7=120.9863 C6-C7-Si8=114.3179 C7-Si8-C9=114.9308 C7-Si8-C10=106.9049 C9-Si8-C10=106.3062 C7-Si8-C11=111.3465 C9-Si8-C11=105.3964 C10-Si8-C11=111.9483 C6-C7-Si12=115.4954 Si8-C7-Si12=109.6481 C7-Si12-C13=110.9891 C7-Si12-C14=108.1381 C13-Si12-C14=106.0371 C7-Si12-C15=111.6494 C13-Si12-C15=110.1588 C14-Si12-C15=109.6864 C2-N3-C16=121.1097 C4-N3-C16=119.5681 C2-C1-H17=118.1883 C6-C1-H17=120.4335 C1-C2-H18=121.7177 N3-C2-H18=116.9259 N3-C4-H19=116.7124 C5-C4-H19=121.6927 C4-C5-H20=117.5569 C6-C7-H21=106.6542 Si8-C7-H21=102.8381 Si12-C7-H21=106.7624 Si8-C9-H22=106.576 Si8-C9-H23=114.0107 H22-C9-H23=106.8481 Si8-C9-H24=113.6639 H22-C9-H24=106.3491 H23-C9-H24=108.862 Si8-C10-H25=109.2366 Si8-C10-H26=111.0538 H25-C10-H26=107.0044 Si8-C10-H27=114.2641 H25-C10-H27=107.2809 H26-C10-H27=107.6905 Si8-C11-H28=108.5563 Si8-C11-H29=114.5975 H28-C11-H29=107.0859 Si8-C11-H30=111.5402 H28-C11-H30=106.9557 H29-C11-H30=107.7527 Si12-C13-H31=107.8092 Si12-C13-H32=114.6121 H31-C13-H32=107.0726 Si12-C13-H33=111.9981 H31-C13-H33=106.8882 H32-C13-H33=108.0784 Si12-C14-H34=109.8855 Si12-C14-H35=110.5227 H34-C14-H35=107.0178 Si12-C14-H36=114.6405 H34-C14-H36=107.1977 H35-C14-H36=107.2436 Si12-C15-H37=111.326 Si12-C15-H38=113.7162 H37-C15-H38=107.965 Si12-C15-H39=109.903 H37-C15-H39=106.7278 H38-C15-H39=106.8725 N3-C16-H40=108.7814 N3-C16-H41=109.0529 H40-C16-H41=109.65 N3-C16-H42=109.0296 H40-C16-H42=109.6571 H41-C16-H42=110.6373 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.760282 1.023751 -0.797749 2 6 0 -3.104402 0.991168 -0.571704 3 7 0 -3.688364 -0.063856 0.021441 4 6 0 -2.933330 -1.111444 0.392017 5 6 0 -1.585388 -1.130871 0.182035 6 6 0 -0.932508 -0.052921 -0.439047 7 6 0 0.570570 0.013143 -0.647241 8 14 0 1.422738 1.625274 0.098251 9 6 0 0.303536 3.145797 0.195299 10 6 0 2.834698 2.081729 -1.057525 11 6 0 2.021342 1.332086 1.858850 12 14 0 1.560633 -1.562937 -0.095597 13 6 0 3.403798 -1.340741 -0.397844 14 6 0 1.022827 -3.007936 -1.188442 15 6 0 1.243619 -1.986273 1.724087 16 6 0 -5.162298 -0.091079 0.272411 17 1 0 -1.352393 1.879422 -1.283006 18 1 0 -3.741062 1.802209 -0.852205 19 1 0 -3.440961 -1.928321 0.860141 20 1 0 -1.049268 -1.992180 0.503891 21 1 0 0.733472 0.127579 -1.723696 22 1 0 0.891502 3.935179 0.661992 23 1 0 -0.579891 3.005590 0.810862 24 1 0 -0.001875 3.525516 -0.776458 25 1 0 3.303054 2.999529 -0.706534 26 1 0 2.468752 2.275895 -2.064465 27 1 0 3.612141 1.330610 -1.128923 28 1 0 2.515918 2.235507 2.211591 29 1 0 2.730012 0.519038 1.964851 30 1 0 1.191931 1.139525 2.535840 31 1 0 3.893800 -2.288639 -0.179598 32 1 0 3.875734 -0.587990 0.223517 33 1 0 3.620601 -1.104972 -1.436826 34 1 0 1.559146 -3.910366 -0.899581 35 1 0 1.268981 -2.810766 -2.230112 36 1 0 -0.038531 -3.237494 -1.146115 37 1 0 0.723186 -2.936876 1.824464 38 1 0 0.669183 -1.232207 2.254392 39 1 0 2.188982 -2.090201 2.249863 40 1 0 -5.590113 0.835838 -0.072432 41 1 0 -5.337346 -0.199638 1.331826 42 1 0 -5.596693 -0.915954 -0.271408 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5712648 0.3043964 0.2327127 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1425.8552329589 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.66163038 A.U. after 12 cycles Convg = 0.4887D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000380847 -0.010806935 -0.000437004 2 6 -0.000082754 -0.000020230 0.000023248 3 7 0.000274524 0.000101618 -0.000034772 4 6 -0.000058894 -0.000041395 0.000046755 5 6 -0.000027043 0.000118781 -0.000170947 6 6 0.000588070 0.011996133 0.000575152 7 6 0.000683348 0.006466629 0.000159075 8 14 -0.000446795 -0.000117670 0.000113714 9 6 0.000024517 -0.000180049 -0.000083905 10 6 -0.000044751 0.000072810 -0.000009791 11 6 -0.000201546 0.000113803 -0.000138279 12 14 0.000244279 -0.007945748 0.000202345 13 6 0.000100549 0.000240970 0.000022525 14 6 -0.000018843 -0.000069467 -0.000058572 15 6 -0.000738398 0.000260831 0.000674608 16 6 -0.000157585 -0.000089119 0.000003658 17 1 -0.000093116 0.000072696 -0.000146762 18 1 -0.000006046 0.000009128 0.000037762 19 1 -0.000016831 -0.000003003 -0.000025804 20 1 -0.000111175 0.000017874 0.000024824 21 1 -0.000173739 0.000092383 -0.000005096 22 1 0.000052723 0.000052395 0.000016287 23 1 -0.000020666 -0.000035785 0.000009925 24 1 0.000043918 0.000006714 0.000082049 25 1 0.000015360 0.000030743 -0.000030548 26 1 -0.000026903 0.000037814 0.000023168 27 1 -0.000016315 -0.000029047 0.000055257 28 1 -0.000066341 -0.000048745 0.000015862 29 1 0.000014667 0.000035597 -0.000068926 30 1 -0.000224391 0.000055519 -0.000147904 31 1 -0.000026833 -0.000003958 0.000007655 32 1 -0.000011774 0.000115679 -0.000076817 33 1 -0.000014508 0.000044936 0.000117855 34 1 -0.000007236 0.000017438 -0.000006934 35 1 -0.000012769 -0.000019566 0.000018156 36 1 0.000039169 -0.000063473 -0.000102338 37 1 -0.000077512 -0.000118405 -0.000197767 38 1 0.000695092 -0.000521123 -0.000125805 39 1 0.000297892 0.000125421 -0.000351675 40 1 -0.000050525 0.000029394 0.000028176 41 1 0.000002636 -0.000034963 -0.000028683 42 1 0.000037393 0.000033373 -0.000009724 ------------------------------------------------------------------- Cartesian Forces: Max 0.011996133 RMS 0.001714203 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000106( 1) 3 N 2 -0.000178( 2) 1 -0.000819( 42) 4 C 3 -0.000126( 3) 2 -0.000989( 43) 1 0.000543( 82) 0 5 C 4 0.000140( 4) 3 -0.000423( 44) 2 0.000298( 83) 0 6 C 1 0.000054( 5) 2 -0.000203( 45) 3 0.000399( 84) 0 7 C 6 -0.000162( 6) 1 -0.000876( 46) 2 0.000041( 85) 0 8 Si 7 0.000545( 7) 6 -0.000621( 47) 1 -0.004327( 86) 0 9 C 8 -0.000110( 8) 7 -0.000546( 48) 6 -0.000055( 87) 0 10 C 8 -0.000041( 9) 7 0.000409( 49) 6 0.000232( 88) 0 11 C 8 -0.000087( 10) 7 0.002445( 50) 6 0.000373( 89) 0 12 Si 7 0.000524( 11) 6 -0.001221( 51) 1 0.028546( 90) 0 13 C 12 -0.000057( 12) 7 -0.000003( 52) 6 0.001214( 91) 0 14 C 12 0.000089( 13) 7 0.000297( 53) 6 0.000705( 92) 0 15 C 12 -0.000084( 14) 7 0.001661( 54) 6 0.001576( 93) 0 16 C 3 -0.000006( 15) 2 -0.000389( 55) 1 0.000109( 94) 0 17 H 1 0.000151( 16) 2 0.000173( 56) 3 0.000131( 95) 0 18 H 2 0.000025( 17) 1 0.000058( 57) 6 -0.000016( 96) 0 19 H 4 -0.000028( 18) 3 0.000024( 58) 2 0.000005( 97) 0 20 H 5 -0.000111( 19) 4 0.000050( 59) 3 -0.000031( 98) 0 21 H 7 0.000011( 20) 6 0.000013( 60) 1 0.000389( 99) 0 22 H 9 0.000010( 21) 8 -0.000038( 61) 7 -0.000144( 100) 0 23 H 9 -0.000009( 22) 8 0.000032( 62) 7 -0.000072( 101) 0 24 H 9 -0.000026( 23) 8 0.000059( 63) 7 0.000160( 102) 0 25 H 10 0.000025( 24) 8 0.000002( 64) 7 0.000075( 103) 0 26 H 10 -0.000011( 25) 8 -0.000039( 65) 7 0.000090( 104) 0 27 H 10 -0.000042( 26) 8 -0.000029( 66) 7 0.000087( 105) 0 28 H 11 -0.000003( 27) 8 -0.000170( 67) 7 0.000027( 106) 0 29 H 11 0.000049( 28) 8 0.000062( 68) 7 0.000101( 107) 0 30 H 11 -0.000185( 29) 8 0.000023( 69) 7 -0.000388( 108) 0 31 H 13 -0.000027( 30) 12 0.000006( 70) 7 0.000015( 109) 0 32 H 13 0.000132( 31) 12 0.000063( 71) 7 0.000064( 110) 0 33 H 13 -0.000067( 32) 12 -0.000197( 72) 7 0.000093( 111) 0 34 H 14 -0.000004( 33) 12 -0.000040( 73) 7 -0.000004( 112) 0 35 H 14 0.000015( 34) 12 0.000023( 74) 7 -0.000045( 113) 0 36 H 14 -0.000083( 35) 12 0.000195( 75) 7 -0.000020( 114) 0 37 H 15 -0.000119( 36) 12 -0.000342( 76) 7 0.000252( 115) 0 38 H 15 -0.000746( 37) 12 0.000628( 77) 7 0.000654( 116) 0 39 H 15 0.000447( 38) 12 -0.000001( 78) 7 -0.000327( 117) 0 40 H 16 0.000058( 39) 3 0.000021( 79) 2 -0.000054( 118) 0 41 H 16 -0.000036( 40) 3 -0.000037( 80) 2 -0.000039( 119) 0 42 H 16 -0.000014( 41) 3 -0.000011( 81) 2 0.000094( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.028546387 RMS 0.002670960 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 20 out of a maximum of 130 on scan point 8 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 16 17 18 20 19 Trust test=-4.45D-01 RLast= 3.80D-01 DXMaxT set to 2.00D-01 Eigenvalues --- 0.00075 0.00132 0.00166 0.00278 0.00617 Eigenvalues --- 0.00737 0.00981 0.02338 0.03592 0.04079 Eigenvalues --- 0.04863 0.06828 0.07564 0.07701 0.07775 Eigenvalues --- 0.07923 0.08000 0.08098 0.08179 0.08282 Eigenvalues --- 0.08454 0.08669 0.09027 0.09334 0.09611 Eigenvalues --- 0.09761 0.10585 0.13127 0.13246 0.15837 Eigenvalues --- 0.16753 0.17691 0.17830 0.18321 0.18601 Eigenvalues --- 0.18711 0.19319 0.19608 0.19884 0.20069 Eigenvalues --- 0.20521 0.20824 0.21254 0.21779 0.22282 Eigenvalues --- 0.23061 0.24299 0.26104 0.27427 0.28275 Eigenvalues --- 0.29933 0.30117 0.30223 0.30632 0.31090 Eigenvalues --- 0.31445 0.31520 0.31735 0.32304 0.32461 Eigenvalues --- 0.32605 0.32915 0.33145 0.33591 0.33742 Eigenvalues --- 0.33821 0.34111 0.34246 0.34528 0.35099 Eigenvalues --- 0.35137 0.35701 0.36234 0.36404 0.37624 Eigenvalues --- 0.37795 0.38330 0.38345 0.38363 0.38405 Eigenvalues --- 0.38440 0.38499 0.38521 0.38550 0.38587 Eigenvalues --- 0.38619 0.38757 0.38984 0.39182 0.39289 Eigenvalues --- 0.39454 0.39519 0.39879 0.40041 0.40556 Eigenvalues --- 0.40745 0.41140 0.41243 0.41306 0.41336 Eigenvalues --- 0.41618 0.43911 0.44702 0.46441 0.47271 Eigenvalues --- 0.48892 0.49514 0.50120 0.51850 0.56236 Eigenvalues --- 0.58101 0.60266 0.61846 0.76023 0.84111 Eigenvalues --- 0.96143 2.12190 3.47135 24.160151000.00000 RFO step: Lambda=-1.52465453D-05. Quartic linear search produced a step of -0.65581. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57642 -0.00011 -0.00022 0.00009 -0.00014 2.57628 r2 2.53949 -0.00018 0.00050 -0.00011 0.00038 2.53988 r3 2.53874 -0.00013 -0.00057 0.00021 -0.00036 2.53839 r4 2.57822 0.00014 0.00055 -0.00019 0.00037 2.57859 r5 2.65444 0.00005 0.00015 -0.00017 -0.00002 2.65442 r6 2.87024 -0.00016 0.00129 -0.00040 0.00089 2.87113 r7 3.72277 0.00055 -0.00038 0.00045 0.00007 3.72284 r8 3.57254 -0.00011 0.00009 -0.00008 0.00001 3.57256 r9 3.55439 -0.00004 -0.00009 -0.00016 -0.00025 3.55414 r10 3.55750 -0.00009 -0.00054 0.00013 -0.00041 3.55710 r11 3.66849 0.00052 0.00025 0.00065 0.00090 3.66938 r12 3.55449 -0.00006 0.00011 0.00010 0.00022 3.55470 r13 3.57132 0.00009 -0.00020 0.00028 0.00008 3.57140 r14 3.58100 -0.00008 -0.00018 -0.00079 -0.00097 3.58002 r15 2.82589 -0.00001 0.00006 -0.00002 0.00004 2.82593 r16 2.01238 0.00015 -0.00002 0.00000 -0.00002 2.01236 r17 2.01927 0.00003 0.00012 -0.00004 0.00008 2.01935 r18 2.02132 -0.00003 -0.00015 0.00004 -0.00011 2.02121 r19 2.01136 -0.00011 -0.00017 0.00000 -0.00017 2.01119 r20 2.06870 0.00001 0.00064 0.00010 0.00074 2.06944 r21 2.05853 0.00001 0.00009 0.00003 0.00012 2.05865 r22 2.05191 -0.00001 -0.00021 0.00007 -0.00015 2.05177 r23 2.05431 -0.00003 0.00013 -0.00009 0.00004 2.05435 r24 2.05703 0.00002 0.00007 0.00008 0.00015 2.05718 r25 2.05759 -0.00001 -0.00001 0.00003 0.00002 2.05760 r26 2.04728 -0.00004 -0.00019 -0.00005 -0.00024 2.04704 r27 2.05729 0.00000 -0.00002 0.00000 -0.00002 2.05726 r28 2.04797 0.00005 0.00018 0.00003 0.00022 2.04819 r29 2.05565 -0.00018 0.00005 -0.00007 -0.00002 2.05563 r30 2.05819 -0.00003 -0.00003 -0.00004 -0.00008 2.05811 r31 2.04880 0.00013 0.00035 -0.00002 0.00033 2.04914 r32 2.05457 -0.00007 -0.00029 0.00008 -0.00021 2.05437 r33 2.05751 0.00000 -0.00004 -0.00003 -0.00007 2.05744 r34 2.05672 0.00001 0.00006 -0.00004 0.00002 2.05674 r35 2.05361 -0.00008 -0.00008 0.00007 -0.00001 2.05360 r36 2.05674 -0.00012 0.00007 0.00010 0.00016 2.05690 r37 2.05261 -0.00075 -0.00144 -0.00021 -0.00166 2.05095 r38 2.05360 0.00045 0.00108 0.00005 0.00113 2.05473 r39 2.03628 0.00006 0.00016 -0.00001 0.00015 2.03643 r40 2.03949 -0.00004 0.00030 -0.00012 0.00018 2.03967 r41 2.03955 -0.00001 -0.00047 0.00013 -0.00033 2.03922 a1 2.11806 -0.00082 -0.00017 0.00004 -0.00012 2.11793 a2 2.08256 -0.00099 0.00011 0.00002 0.00013 2.08270 a3 2.12223 -0.00042 -0.00003 -0.00005 -0.00009 2.12215 a4 2.11802 -0.00020 -0.00012 -0.00011 -0.00023 2.11779 a5 2.11161 -0.00088 -0.00084 0.00062 -0.00023 2.11138 a6 1.99522 -0.00062 0.00287 0.00041 0.00327 1.99849 a7 2.00592 -0.00055 0.00148 0.00000 0.00147 2.00739 a8 1.86584 0.00041 0.00034 -0.00027 0.00007 1.86591 a9 1.94336 0.00245 0.00017 0.00107 0.00124 1.94460 a10 2.01578 -0.00122 -0.00118 0.00068 -0.00050 2.01528 a11 1.93713 0.00000 0.00128 -0.00134 -0.00006 1.93707 a12 1.88737 0.00030 -0.00177 0.00085 -0.00092 1.88644 a13 1.94865 0.00166 0.00234 0.00173 0.00407 1.95272 a14 2.11376 -0.00039 -0.00230 0.00068 -0.00161 2.11215 a15 2.06278 0.00017 0.00028 0.00008 0.00036 2.06313 a16 2.12437 0.00006 0.00049 -0.00011 0.00038 2.12476 a17 2.03702 0.00002 0.00038 -0.00013 0.00026 2.03727 a18 2.05175 0.00005 -0.00010 0.00037 0.00026 2.05202 a19 1.86147 0.00001 -0.00298 -0.00064 -0.00363 1.85784 a20 1.86010 -0.00004 -0.00129 -0.00012 -0.00141 1.85870 a21 1.98986 0.00003 0.00207 -0.00025 0.00182 1.99168 a22 1.98381 0.00006 -0.00028 0.00028 -0.00001 1.98380 a23 1.90654 0.00000 -0.00043 0.00032 -0.00012 1.90642 a24 1.93825 -0.00004 -0.00068 -0.00094 -0.00162 1.93664 a25 1.99428 -0.00003 0.00086 0.00048 0.00134 1.99562 a26 1.89467 -0.00017 0.00028 -0.00038 -0.00010 1.89457 a27 2.00010 0.00006 0.00043 -0.00012 0.00031 2.00041 a28 1.94674 0.00002 -0.00118 0.00044 -0.00074 1.94600 a29 1.88162 0.00001 -0.00013 0.00051 0.00038 1.88201 a30 2.00036 0.00006 -0.00025 0.00039 0.00013 2.00049 a31 1.95474 -0.00020 0.00011 -0.00081 -0.00069 1.95404 a32 1.91786 -0.00004 0.00023 -0.00111 -0.00087 1.91699 a33 1.92898 0.00002 -0.00100 0.00192 0.00092 1.92990 a34 2.00085 0.00020 0.00085 -0.00072 0.00013 2.00099 a35 1.94300 -0.00034 -0.00380 -0.00243 -0.00623 1.93677 a36 1.98472 0.00063 0.00579 0.00141 0.00719 1.99191 a37 1.91817 0.00000 -0.00123 0.00099 -0.00024 1.91793 a38 1.89859 0.00002 0.00020 -0.00001 0.00019 1.89878 a39 1.90333 -0.00004 0.00038 -0.00021 0.00016 1.90350 a40 1.90293 -0.00001 -0.00066 0.00025 -0.00041 1.90252 d1 -0.00709 0.00054 0.00095 -0.00038 0.00057 -0.00652 d2 0.00106 0.00030 -0.00038 0.00059 0.00021 0.00127 d3 0.01759 0.00040 -0.00051 -0.00042 -0.00093 0.01666 d4 3.18178 0.00004 -0.00387 -0.00070 -0.00456 3.17721 d6 5.79931 -0.00006 -0.00231 0.00413 0.00183 5.80114 d7 3.74502 0.00023 -0.00005 0.00466 0.00461 3.74963 d8 1.60592 0.00037 -0.00040 0.00442 0.00402 1.60994 d10 3.14841 0.00121 0.01050 -0.00282 0.00768 3.15609 d11 1.12531 0.00070 0.00994 -0.00290 0.00703 1.13235 d12 5.30087 0.00158 0.00768 -0.00274 0.00494 5.30580 d13 3.13661 0.00011 -0.01065 0.00393 -0.00671 3.12989 d14 3.12779 0.00013 -0.00021 0.00002 -0.00019 3.12760 d15 3.15385 -0.00002 0.00013 -0.00046 -0.00033 3.15352 d16 3.14179 0.00001 -0.00009 0.00072 0.00063 3.14242 d17 3.13836 -0.00003 0.00059 0.00078 0.00136 3.13972 d18 5.20868 0.00039 -0.00517 -0.00068 -0.00585 5.20283 d19 3.09950 -0.00014 -0.00069 0.00010 -0.00059 3.09891 d20 1.04661 -0.00007 0.00000 0.00029 0.00029 1.04690 d21 5.13829 0.00016 -0.00143 0.00034 -0.00109 5.13720 d22 3.09339 0.00008 0.01988 0.02009 0.03997 3.13336 d23 1.03758 0.00009 0.02063 0.02044 0.04107 1.07864 d24 5.19056 0.00009 0.02009 0.02079 0.04088 5.23144 d25 3.10482 0.00003 -0.01112 0.00871 -0.00240 3.10242 d26 1.01674 0.00010 -0.01207 0.00912 -0.00295 1.01379 d27 5.15725 -0.00039 -0.01188 0.00871 -0.00316 5.15409 d28 3.25273 0.00002 -0.00325 -0.00441 -0.00766 3.24507 d29 1.17405 0.00006 -0.00303 -0.00510 -0.00813 1.16592 d30 5.30024 0.00009 -0.00337 -0.00460 -0.00797 5.29227 d31 3.14594 0.00000 0.00056 -0.02242 -0.02186 3.12408 d32 1.08844 -0.00004 0.00091 -0.02304 -0.02213 1.06630 d33 5.25405 -0.00002 0.00173 -0.02497 -0.02324 5.23081 d34 1.99615 0.00025 0.00751 0.03124 0.03875 2.03489 d35 -0.13698 0.00065 0.00677 0.03318 0.03996 -0.09702 d36 4.05619 -0.00033 0.00240 0.03046 0.03286 4.08904 d37 -0.02130 -0.00005 0.14308 -0.03358 0.10950 0.08820 d38 4.17530 -0.00004 0.13922 -0.03237 0.10684 4.28215 d39 2.06519 0.00009 0.14025 -0.03243 0.10782 2.17301 d5 7.17976 -0.00433 -0.01044 -0.00289 -0.01333 7.16644 d9 3.14159 0.02855 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.004327 0.002500 NO RMS Force 0.000588 0.001667 YES Maximum Displacement 0.109501 0.010000 NO RMS Displacement 0.019685 0.006667 NO Predicted change in Energy=-4.283903D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.363310( 1) 3 3 N 2 1.344044( 2) 1 121.349( 42) 4 4 C 3 1.343256( 3) 2 119.330( 43) 1 -0.374( 82) 0 5 5 C 4 1.364532( 4) 3 121.590( 44) 2 0.073( 83) 0 6 6 C 1 1.404660( 5) 2 121.340( 45) 3 0.954( 84) 0 7 7 C 6 1.519336( 6) 1 120.973( 46) 2 182.041( 85) 0 8 8 Si 7 1.970042( 7) 6 114.505( 47) 1 410.607( 86) 0 9 9 C 8 1.890515( 8) 7 115.015( 48) 6 332.381( 87) 0 10 10 C 8 1.880772( 9) 7 106.909( 49) 6 214.838( 88) 0 11 11 C 8 1.882334( 10) 7 111.418( 50) 6 92.243( 89) 0 12 12 Si 7 1.941754( 11) 6 115.467( 51) 1 180.000( 90) 0 13 13 C 12 1.881069( 12) 7 110.986( 52) 6 180.831( 91) 0 14 14 C 12 1.889902( 13) 7 108.085( 53) 6 64.879( 92) 0 15 15 C 12 1.894467( 14) 7 111.882( 54) 6 304.000( 93) 0 16 16 C 3 1.495418( 15) 2 121.017( 55) 1 179.330( 94) 0 17 17 H 1 1.064893( 16) 2 118.209( 56) 3 179.198( 95) 0 18 18 H 2 1.068595( 17) 1 121.739( 57) 6 180.683( 96) 0 19 19 H 4 1.069577( 18) 3 116.727( 58) 2 180.048( 97) 0 20 20 H 5 1.064275( 19) 4 117.572( 59) 3 179.893( 98) 0 21 21 H 7 1.095100( 20) 6 106.446( 60) 1 298.100( 99) 0 22 22 H 9 1.089390( 21) 8 106.495( 61) 7 177.555(100) 0 23 23 H 9 1.085748( 22) 8 114.115( 62) 7 59.983(101) 0 24 24 H 9 1.087118( 23) 8 113.663( 63) 7 294.340(102) 0 25 25 H 10 1.088615( 24) 8 109.230( 64) 7 179.528(103) 0 26 26 H 10 1.088837( 25) 8 110.961( 65) 7 61.802(104) 0 27 27 H 10 1.083245( 26) 8 114.341( 66) 7 299.740(105) 0 28 28 H 11 1.088658( 27) 8 108.551( 67) 7 177.756(106) 0 29 29 H 11 1.083858( 28) 8 114.615( 68) 7 58.086(107) 0 30 30 H 11 1.087792( 29) 8 111.498( 69) 7 295.308(108) 0 31 31 H 13 1.089107( 30) 12 107.831( 70) 7 185.929(109) 0 32 32 H 13 1.084357( 31) 12 114.620( 71) 7 66.802(110) 0 33 33 H 13 1.087123( 32) 12 111.958( 72) 7 303.225(111) 0 34 34 H 14 1.088751( 33) 12 109.835( 73) 7 178.997(112) 0 35 35 H 14 1.088380( 34) 12 110.575( 74) 7 61.095(113) 0 36 36 H 14 1.086718( 35) 12 114.648( 75) 7 299.703(114) 0 37 37 H 15 1.088465( 36) 12 110.969( 76) 7 116.591(115) 0 38 38 H 15 1.085317( 37) 12 114.128( 77) 7 -5.559(116) 0 39 39 H 15 1.087314( 38) 12 109.889( 78) 7 234.285(117) 0 40 40 H 16 1.077631( 39) 3 108.792( 79) 2 5.054(118) 0 41 41 H 16 1.079348( 40) 3 109.062( 80) 2 245.349(119) 0 42 42 H 16 1.079110( 41) 3 109.006( 81) 2 124.504(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.363310 3 7 0 1.147838 0.000000 2.062541 4 6 0 2.318987 -0.007634 1.404752 5 6 0 2.372985 -0.013929 0.041304 6 6 0 1.199542 -0.019980 -0.730595 7 6 0 1.191012 0.026563 -2.249193 8 14 0 0.098212 1.475213 -3.016180 9 6 0 -1.350808 2.038735 -1.940619 10 6 0 -0.657732 0.808225 -4.603939 11 6 0 1.125257 3.022701 -3.322190 12 14 0 2.938292 -0.009177 -3.095446 13 6 0 2.781864 0.078838 -4.967932 14 6 0 3.740631 -1.677381 -2.714554 15 6 0 4.052315 1.391701 -2.474563 16 6 0 1.139238 0.014995 3.557859 17 1 0 -0.938326 -0.013127 -0.503358 18 1 0 -0.908775 0.004299 1.925453 19 1 0 3.206216 -0.008111 2.002097 20 1 0 3.335143 -0.018054 -0.413577 21 1 0 0.662302 -0.872126 -2.583960 22 1 0 -1.827177 2.862814 -2.470464 23 1 0 -1.058638 2.419026 -0.966522 24 1 0 -2.115812 1.278191 -1.805838 25 1 0 -1.278885 1.579083 -5.056742 26 1 0 -1.305176 -0.043002 -4.399500 27 1 0 0.066533 0.500109 -5.348200 28 1 0 0.487713 3.776346 -3.781246 29 1 0 1.973616 2.878488 -3.981158 30 1 0 1.496076 3.445609 -2.391097 31 1 0 3.776474 -0.051294 -5.392162 32 1 0 2.395241 1.019042 -5.345248 33 1 0 2.163025 -0.723248 -5.362309 34 1 0 4.717506 -1.735041 -3.191807 35 1 0 3.140605 -2.491247 -3.117246 36 1 0 3.888144 -1.878365 -1.656820 37 1 0 4.924825 0.995734 -1.958139 38 1 0 3.557362 2.089104 -1.806309 39 1 0 4.424743 1.969234 -3.317181 40 1 0 0.120510 -0.065256 3.899972 41 1 0 1.568337 0.943090 3.903554 42 1 0 1.710034 -0.825704 3.921032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363310 0.000000 3 N 2.360425 1.344044 0.000000 4 C 2.711289 2.319370 1.343256 0.000000 5 C 2.373385 2.716422 2.363595 1.364532 0.000000 6 C 1.404660 2.413242 2.793686 2.411020 1.404575 7 C 2.545208 3.803866 4.312032 3.824241 2.577805 8 Si 3.359054 4.622319 5.391788 5.164816 4.091496 9 C 3.122038 4.110604 5.140521 5.370896 4.691277 10 C 4.720392 6.057549 6.953795 6.755062 5.607091 11 C 4.630321 5.688307 6.175157 5.740375 4.700111 12 Si 4.267954 5.339864 5.459912 4.542612 3.187286 13 C 5.694325 6.915896 7.218297 6.390058 5.026751 14 C 4.916781 5.782292 5.688306 4.666670 3.497468 15 C 4.947884 5.752161 5.564003 4.473438 3.335496 16 C 3.735833 2.472677 1.495418 2.455237 3.726812 17 H 1.064893 2.089277 3.306976 3.775050 3.355806 18 H 2.129146 1.068595 2.061181 3.269514 3.784217 19 H 3.779984 3.269241 2.059281 1.069577 2.130498 20 H 3.360736 3.778999 3.303905 2.083027 1.064275 21 H 2.806439 4.096364 4.752507 4.404745 3.248838 22 H 4.199699 5.121729 6.131439 6.359831 5.676794 23 H 2.811861 3.521437 4.460431 4.787481 4.325623 24 H 3.061288 4.019196 5.220109 5.623938 5.023027 25 H 5.449742 6.733953 7.685485 7.563945 6.470232 26 H 4.589219 5.908918 6.912098 6.842891 5.766320 27 H 5.371943 6.730446 7.505892 7.136786 5.884786 28 H 5.366234 6.400399 6.989020 6.675826 5.703711 29 H 5.294381 6.383117 6.744916 6.120213 4.970490 30 H 4.452843 5.310936 5.641665 5.197167 4.319022 31 H 6.583297 7.739560 7.904743 6.951562 5.611927 32 H 5.945360 7.195858 7.580884 6.828058 5.484748 33 H 5.827188 7.101811 7.528751 6.806581 5.454012 34 H 5.954231 6.783386 6.584913 5.464905 4.348794 35 H 5.078084 6.012079 6.083389 5.224161 4.086904 36 H 4.625037 5.269450 4.987101 3.916007 2.942015 37 H 5.392559 6.023073 5.605621 4.371061 3.395450 38 H 4.503547 5.202467 5.013797 4.029987 3.039601 39 H 5.870258 6.735223 6.599803 5.535239 4.407048 40 H 3.902379 2.540361 2.106137 3.326070 4.468288 41 H 4.311245 3.130805 2.110821 2.776934 4.059596 42 H 4.356661 3.185584 2.109938 2.715092 4.018803 6 7 8 9 10 6 C 0.000000 7 C 1.519336 0.000000 8 Si 2.944900 1.970042 0.000000 9 C 3.493816 3.256517 1.890515 0.000000 10 C 4.374722 3.094136 1.880772 3.014595 0.000000 11 C 3.997474 3.183157 1.882334 3.001304 3.118627 12 Si 2.935283 1.941754 3.205581 4.891211 3.984355 13 C 4.524217 3.150410 3.600165 5.484962 3.534872 14 C 3.624942 3.101701 4.826701 6.350689 5.393850 15 C 3.629405 3.178278 3.991899 5.467860 5.201849 16 C 4.289020 5.807294 6.814247 6.366247 8.394835 17 H 2.149922 2.753832 3.099007 2.538897 4.191434 18 H 3.391192 4.673037 5.253319 4.390995 6.583486 19 H 3.390352 4.704862 6.086300 6.364044 7.696507 20 H 2.159003 2.822902 4.413741 5.340446 5.846787 21 H 2.109442 1.095100 2.452552 3.597167 2.940474 22 H 4.527547 4.147619 2.435235 1.089390 3.184440 23 H 3.332235 3.525627 2.535780 1.085748 3.998276 24 H 3.719270 3.563456 2.530939 1.087118 3.190022 25 H 5.235948 4.048831 2.463956 3.150663 1.088615 26 H 4.442410 3.295392 2.487579 3.222081 1.088837 27 H 4.782936 3.330546 2.527874 3.998479 1.083245 28 H 4.921917 4.111288 2.456064 3.128475 3.286124 29 H 4.423400 3.427192 2.533278 3.990085 3.405559 30 H 3.854285 3.435561 2.495438 3.207331 4.060955 31 H 5.326516 4.070495 4.637362 6.524599 4.585003 32 H 4.878964 3.467093 3.302876 5.163734 3.148750 33 H 4.782851 3.346419 3.821126 5.628813 3.298061 34 H 4.623318 4.053139 5.628007 7.254743 6.111916 35 H 3.946009 3.300575 4.999917 6.486754 5.246345 36 H 3.397067 3.354725 5.240031 6.547582 6.047170 37 H 4.051700 3.868510 4.964428 6.361739 6.180644 38 H 3.341364 3.170147 3.715692 4.910266 5.218659 39 H 4.587954 3.920662 4.365035 5.937739 5.369846 40 H 4.754840 6.242326 7.085669 6.379972 8.584004 41 H 4.747509 6.232070 7.094162 6.623911 8.794942 42 H 4.748413 6.250394 7.484457 7.206435 8.997287 11 12 13 14 15 11 C 0.000000 12 Si 3.539886 0.000000 13 C 3.757545 1.881069 0.000000 14 C 5.412964 1.889902 3.013511 0.000000 15 C 3.456342 1.894467 3.091043 3.094189 0.000000 16 C 7.508766 6.892289 8.682822 6.998181 6.838965 17 H 4.628222 4.663378 5.812116 5.436154 5.546683 18 H 6.386376 6.325309 7.819536 6.780464 6.774765 19 H 6.470259 5.104580 6.983476 5.031785 4.766114 20 H 4.752874 2.711087 4.588862 2.865708 2.597962 21 H 3.991114 2.487252 3.328693 3.184588 4.077875 22 H 3.076991 5.598985 5.935582 7.188424 6.060744 23 H 3.268485 5.138476 6.019736 6.547453 5.426916 24 H 3.980851 5.372557 5.951851 6.622621 6.205310 25 H 3.297363 4.914654 4.329931 6.425414 5.926589 26 H 4.057849 4.439450 4.128178 5.565106 5.870815 27 H 3.404274 3.685278 2.774004 5.017624 4.993915 28 H 1.088658 4.561343 4.510313 6.439134 4.483341 29 H 1.083858 3.170756 3.076529 5.048026 2.966708 30 H 1.087792 3.809416 4.430404 5.602471 3.280224 31 H 4.556663 2.445246 1.089107 3.132894 3.266605 32 H 3.117735 2.532538 1.084357 4.000165 3.335507 33 H 4.389895 2.499921 1.087123 3.226426 4.047407 34 H 5.963000 2.480624 3.192411 1.088751 3.276192 35 H 5.874287 2.490397 3.187329 1.088380 4.039993 36 H 5.867491 2.542779 4.002244 1.086718 3.374757 37 H 4.517294 2.499926 3.806814 3.019938 1.088465 38 H 3.014073 2.539273 3.826019 3.878776 1.085317 39 H 3.463586 2.484515 2.999605 3.758852 1.087314 40 H 7.918625 7.541811 9.259767 7.710783 7.629974 41 H 7.532097 7.195109 8.995712 7.442115 6.859429 42 H 8.222922 7.169819 8.998928 6.991401 7.162877 16 17 18 19 20 16 C 0.000000 17 H 4.561858 0.000000 18 H 2.619012 2.429054 0.000000 19 H 2.587146 4.842991 4.115724 0.000000 20 H 4.538215 4.274414 4.845865 2.419133 0.000000 21 H 6.223857 2.762027 4.855020 5.315068 3.547405 22 H 7.297285 3.595914 5.323407 7.319908 6.259371 23 H 5.574948 2.478783 3.770529 5.735213 5.054741 24 H 6.400020 2.179548 4.123381 6.669252 5.773348 25 H 9.083228 4.835744 7.167146 8.512492 6.737884 26 H 8.324547 3.913489 6.337540 7.831623 6.117251 27 H 8.983535 4.974499 7.355480 8.008918 5.941616 28 H 8.272527 5.209438 6.981757 7.426939 5.817776 29 H 8.107561 5.379213 7.173367 6.756559 4.792843 30 H 6.876520 4.631709 6.021506 5.844050 4.392006 31 H 9.330717 6.791995 8.689197 7.416342 4.998218 32 H 9.047152 5.968411 8.050424 7.462989 5.126437 33 H 9.009026 5.807930 7.942088 7.472226 5.134307 34 H 7.837386 6.494704 7.801712 5.678286 3.546482 35 H 7.405656 5.441614 6.932103 5.690162 3.669381 36 H 6.191459 5.301358 6.275949 4.165399 2.304825 37 H 6.761564 6.124600 7.077861 4.432245 2.437319 38 H 6.238874 5.131108 6.182139 4.361831 2.535586 39 H 7.866369 6.372587 7.732568 5.804259 3.683403 40 H 1.077631 4.529146 2.227777 3.623089 5.379851 41 H 1.079348 5.159320 3.306100 2.683834 4.762669 42 H 1.079110 5.220088 3.395497 2.566969 4.699161 21 22 23 24 25 21 H 0.000000 22 H 4.490008 0.000000 23 H 4.050854 1.746265 0.000000 24 H 3.598230 1.742432 1.767363 0.000000 25 H 3.986387 2.938950 4.181377 3.370366 0.000000 26 H 2.802606 3.526675 4.231749 3.021551 1.750376 27 H 3.143086 4.177305 4.913995 4.232773 1.749080 28 H 4.803360 2.812722 3.486572 4.113558 3.094467 29 H 4.211746 4.090045 4.300429 4.900652 3.663890 30 H 4.401728 3.374901 3.099975 4.252760 4.276680 31 H 4.272917 6.959113 7.004789 7.024834 5.322338 32 H 3.768859 5.430718 5.749997 5.739702 3.727744 33 H 3.161258 6.094614 6.290941 5.912926 4.152209 34 H 4.190320 8.030784 7.454663 7.595704 7.100571 35 H 3.007977 7.332336 6.809554 6.599877 6.313566 36 H 3.504020 7.470320 6.588985 6.784802 7.086014 37 H 4.695706 7.024101 6.229838 7.047946 6.958998 38 H 4.213667 5.480237 4.703355 5.730837 5.849335 39 H 4.771467 6.371964 5.982924 6.748375 5.975756 40 H 6.556367 7.276642 5.589705 6.273934 9.213299 41 H 6.797334 7.472814 5.726868 6.803117 9.423272 42 H 6.588993 8.183413 6.487064 7.201424 9.763046 26 27 28 29 30 26 H 0.000000 27 H 1.754019 0.000000 28 H 4.264283 3.656018 0.000000 29 H 4.411415 3.341026 1.747576 0.000000 30 H 4.904192 4.411804 1.748913 1.754413 0.000000 31 H 5.177703 3.750952 5.297342 3.718179 5.141492 32 H 3.964272 2.385829 3.699661 2.344365 3.927306 33 H 3.663079 2.427361 5.054975 3.862118 5.162586 34 H 6.371359 5.592628 6.972373 5.425557 6.152877 35 H 5.234791 4.834799 6.838235 5.562577 6.203066 36 H 6.153163 5.821352 6.931946 5.629885 5.882674 37 H 6.771420 5.944843 5.544681 4.043143 4.236232 38 H 5.908873 5.220707 4.021182 2.803809 2.535939 39 H 6.168669 5.027660 4.356744 2.697338 3.407992 40 H 8.421063 9.265594 8.596153 8.614628 7.334569 41 H 8.841389 9.383314 8.261430 8.128880 6.774249 42 H 8.884558 9.506710 9.055275 8.731272 7.624491 31 32 33 34 35 31 H 0.000000 32 H 1.748035 0.000000 33 H 1.748036 1.757779 0.000000 34 H 2.926108 4.197047 3.501455 0.000000 35 H 3.396019 4.223942 3.020231 1.750436 0.000000 36 H 4.159740 4.922218 4.247468 1.750591 1.751366 37 H 3.769283 4.227511 4.708590 3.003673 4.084852 38 H 4.181824 3.875519 4.743273 4.229613 4.782453 39 H 2.967884 3.022383 4.067847 3.717941 4.645953 40 H 9.985490 9.582494 9.507611 8.614748 8.015469 41 H 9.605988 9.286004 9.433269 8.211808 7.972348 42 H 9.571075 9.472937 9.294952 7.775877 7.372783 36 37 38 39 40 36 H 0.000000 37 H 3.070171 0.000000 38 H 3.984039 1.757402 0.000000 39 H 4.224779 1.744930 1.746268 0.000000 40 H 6.954161 7.650137 7.001061 8.645974 0.000000 41 H 6.652809 6.754866 6.154031 7.832690 1.764363 42 H 6.079859 6.943858 6.686641 8.220283 1.762189 41 42 41 H 0.000000 42 H 1.774546 0.000000 Interatomic angles: C1-C2-N3=121.3486 C2-N3-C4=119.3297 N3-C4-C5=121.59 C2-C1-C6=121.3404 C1-C6-C7=120.9733 C6-C7-Si8=114.5053 C7-Si8-C9=115.0152 C7-Si8-C10=106.9088 C9-Si8-C10=106.1367 C7-Si8-C11=111.4175 C9-Si8-C11=105.4049 C10-Si8-C11=111.9385 C6-C7-Si12=115.467 Si8-C7-Si12=110.0605 C7-Si12-C13=110.9859 C7-Si12-C14=108.0853 C13-Si12-C14=106.0947 C7-Si12-C15=111.8824 C13-Si12-C15=109.9099 C14-Si12-C15=109.6951 C2-N3-C16=121.0174 C4-N3-C16=119.6523 C2-C1-H17=118.2087 C6-C1-H17=120.4274 C1-C2-H18=121.7395 N3-C2-H18=116.9114 N3-C4-H19=116.7272 C5-C4-H19=121.6828 C4-C5-H20=117.572 C6-C7-H21=106.4464 Si8-C7-H21=102.511 Si12-C7-H21=106.6251 Si8-C9-H22=106.4954 Si8-C9-H23=114.1151 H22-C9-H23=106.8022 Si8-C9-H24=113.6635 H22-C9-H24=106.3678 H23-C9-H24=108.8548 Si8-C10-H25=109.23 Si8-C10-H26=110.9612 H25-C10-H26=107.0015 Si8-C10-H27=114.3407 H25-C10-H27=107.2854 H26-C10-H27=107.7102 Si8-C11-H28=108.5507 Si8-C11-H29=114.6153 H28-C11-H29=107.1049 Si8-C11-H30=111.4977 H28-C11-H30=106.9432 H29-C11-H30=107.7767 Si12-C13-H31=107.831 Si12-C13-H32=114.6198 H31-C13-H32=107.078 Si12-C13-H33=111.9583 H31-C13-H33=106.8813 H32-C13-H33=108.0911 Si12-C14-H34=109.8354 Si12-C14-H35=110.5754 H34-C14-H35=107.0295 Si12-C14-H36=114.6481 H34-C14-H36=107.1617 H35-C14-H36=107.2571 Si12-C15-H37=110.969 Si12-C15-H38=114.1283 H37-C15-H38=107.8902 Si12-C15-H39=109.8893 H37-C15-H39=106.639 H38-C15-H39=106.9808 N3-C16-H40=108.7921 N3-C16-H41=109.0623 H40-C16-H41=109.766 N3-C16-H42=109.0063 H40-C16-H42=109.5834 H41-C16-H42=110.5985 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.758036 1.031888 -0.781108 2 6 0 -3.103025 0.999676 -0.560691 3 7 0 -3.691309 -0.060393 0.019508 4 6 0 -2.939797 -1.112766 0.382931 5 6 0 -1.590760 -1.132259 0.178809 6 6 0 -0.933881 -0.049711 -0.428999 7 6 0 0.569947 0.013279 -0.636151 8 14 0 1.428950 1.627284 0.097452 9 6 0 0.317060 3.153556 0.188235 10 6 0 2.836867 2.074716 -1.066540 11 6 0 2.034291 1.344255 1.857179 12 14 0 1.554500 -1.570112 -0.093991 13 6 0 3.400072 -1.347056 -0.381266 14 6 0 1.020546 -3.002218 -1.205610 15 6 0 1.232959 -2.015080 1.719189 16 6 0 -5.165232 -0.081671 0.271248 17 1 0 -1.346260 1.891394 -1.256173 18 1 0 -3.737422 1.814386 -0.835796 19 1 0 -3.450687 -1.933695 0.840166 20 1 0 -1.057437 -1.997964 0.493138 21 1 0 0.729986 0.128172 -1.713384 22 1 0 0.910844 3.941828 0.649555 23 1 0 -0.565856 3.023047 0.806519 24 1 0 0.011933 3.529623 -0.785057 25 1 0 3.334525 2.970665 -0.699535 26 1 0 2.460962 2.304549 -2.062250 27 1 0 3.592875 1.305722 -1.169108 28 1 0 2.534302 2.248097 2.201028 29 1 0 2.739646 0.528581 1.966255 30 1 0 1.206613 1.160980 2.538832 31 1 0 3.888718 -2.295384 -0.162057 32 1 0 3.867270 -0.595693 0.245639 33 1 0 3.624217 -1.108644 -1.417970 34 1 0 1.569888 -3.903035 -0.937038 35 1 0 1.252940 -2.785612 -2.246593 36 1 0 -0.037532 -3.244892 -1.155250 37 1 0 0.746272 -2.985166 1.801799 38 1 0 0.625701 -1.290896 2.252768 39 1 0 2.176539 -2.093613 2.253738 40 1 0 -5.603898 0.803044 -0.160191 41 1 0 -5.340824 -0.094035 1.336145 42 1 0 -5.588514 -0.958763 -0.193532 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5693112 0.3042464 0.2321508 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1424.9380348126 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.66168142 A.U. after 11 cycles Convg = 0.6055D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000380907 -0.010471648 -0.000332687 2 6 0.000013409 0.000013332 -0.000010535 3 7 -0.000091976 -0.000074924 -0.000016910 4 6 0.000012590 0.000036416 -0.000002484 5 6 -0.000006643 0.000020629 0.000045407 6 6 0.000372963 0.011757960 0.000263026 7 6 0.000204149 0.006037044 0.000259033 8 14 -0.000041834 -0.000002882 0.000030275 9 6 0.000007372 0.000017380 -0.000039963 10 6 -0.000048790 0.000053862 0.000006838 11 6 0.000070243 -0.000051329 0.000045568 12 14 -0.000281495 -0.007408714 -0.000262138 13 6 -0.000020203 0.000003341 0.000017594 14 6 -0.000031888 0.000006922 -0.000013981 15 6 0.000072821 0.000007897 0.000037022 16 6 0.000071904 0.000060800 0.000003145 17 1 0.000005789 -0.000060693 0.000001353 18 1 0.000008047 -0.000017489 -0.000009740 19 1 0.000005454 0.000000072 0.000012150 20 1 0.000021797 0.000026605 0.000025192 21 1 0.000045299 0.000001083 -0.000072147 22 1 -0.000023219 -0.000020965 0.000007760 23 1 0.000081175 -0.000014270 0.000035402 24 1 0.000014821 0.000030491 0.000025281 25 1 -0.000000955 -0.000025226 -0.000000783 26 1 0.000012447 -0.000010154 -0.000013052 27 1 0.000037692 -0.000003237 -0.000004060 28 1 0.000002314 -0.000008970 -0.000013512 29 1 0.000050404 0.000003740 0.000028084 30 1 0.000012861 0.000019151 -0.000018806 31 1 0.000005064 0.000003021 0.000006922 32 1 -0.000016647 -0.000024648 0.000002832 33 1 0.000017633 0.000004436 -0.000021120 34 1 0.000007753 0.000009811 -0.000020200 35 1 0.000009921 0.000003120 -0.000009642 36 1 -0.000015919 -0.000049759 -0.000042070 37 1 0.000003824 -0.000009972 -0.000007574 38 1 -0.000131434 0.000104197 0.000023227 39 1 -0.000070819 0.000051755 0.000030171 40 1 0.000023295 -0.000018868 -0.000000409 41 1 0.000007863 0.000018254 0.000008060 42 1 -0.000036176 -0.000017572 -0.000002530 ------------------------------------------------------------------- Cartesian Forces: Max 0.011757960 RMS 0.001642915 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000051( 1) 3 N 2 0.000044( 2) 1 0.000309( 42) 4 C 3 -0.000011( 3) 2 0.000344( 43) 1 0.000335( 82) 0 5 C 4 -0.000070( 4) 3 0.000110( 44) 2 0.000100( 83) 0 6 C 1 0.000000( 5) 2 0.000245( 45) 3 0.000421( 84) 0 7 C 6 -0.000056( 6) 1 -0.000111( 46) 2 0.000293( 85) 0 8 Si 7 -0.000141( 7) 6 -0.000261( 47) 1 0.000985( 86) 0 9 C 8 -0.000041( 8) 7 -0.000233( 48) 6 0.000383( 87) 0 10 C 8 0.000004( 9) 7 -0.000008( 49) 6 -0.000112( 88) 0 11 C 8 0.000037( 10) 7 -0.000490( 50) 6 -0.000023( 89) 0 12 Si 7 -0.000159( 11) 6 0.000225( 51) 1 0.023436( 90) 0 13 C 12 -0.000006( 12) 7 -0.000013( 52) 6 -0.000058( 91) 0 14 C 12 -0.000004( 13) 7 0.000110( 53) 6 0.000447( 92) 0 15 C 12 0.000067( 14) 7 -0.000843( 54) 6 -0.000294( 93) 0 16 C 3 0.000008( 15) 2 0.000180( 55) 1 -0.000096( 94) 0 17 H 1 -0.000005( 16) 2 0.000002( 56) 3 -0.000108( 95) 0 18 H 2 -0.000012( 17) 1 -0.000008( 57) 6 0.000030( 96) 0 19 H 4 0.000011( 18) 3 -0.000014( 58) 2 0.000000( 97) 0 20 H 5 0.000009( 19) 4 -0.000065( 59) 3 -0.000047( 98) 0 21 H 7 -0.000001( 20) 6 0.000156( 60) 1 -0.000080( 99) 0 22 H 9 -0.000009( 21) 8 0.000040( 61) 7 0.000047( 100) 0 23 H 9 0.000049( 22) 8 -0.000149( 62) 7 -0.000039( 101) 0 24 H 9 -0.000029( 23) 8 0.000053( 63) 7 0.000033( 102) 0 25 H 10 -0.000017( 24) 8 0.000034( 64) 7 -0.000017( 103) 0 26 H 10 -0.000002( 25) 8 0.000023( 65) 7 -0.000033( 104) 0 27 H 10 0.000029( 26) 8 -0.000051( 66) 7 0.000003( 105) 0 28 H 11 -0.000002( 27) 8 -0.000007( 67) 7 -0.000031( 106) 0 29 H 11 0.000022( 28) 8 0.000038( 68) 7 -0.000093( 107) 0 30 H 11 -0.000004( 29) 8 0.000060( 69) 7 0.000002( 108) 0 31 H 13 0.000002( 30) 12 -0.000017( 70) 7 -0.000008( 109) 0 32 H 13 -0.000016( 31) 12 0.000010( 71) 7 -0.000046( 110) 0 33 H 13 -0.000006( 32) 12 0.000048( 72) 7 -0.000026( 111) 0 34 H 14 0.000015( 33) 12 -0.000032( 73) 7 -0.000018( 112) 0 35 H 14 -0.000004( 34) 12 0.000002( 74) 7 0.000026( 113) 0 36 H 14 -0.000034( 35) 12 0.000097( 75) 7 0.000063( 114) 0 37 H 15 0.000003( 36) 12 -0.000019( 76) 7 0.000017( 115) 0 38 H 15 0.000141( 37) 12 -0.000113( 77) 7 -0.000141( 116) 0 39 H 15 -0.000020( 38) 12 0.000029( 78) 7 0.000173( 117) 0 40 H 16 -0.000021( 39) 3 0.000013( 79) 2 0.000040( 118) 0 41 H 16 0.000021( 40) 3 0.000003( 80) 2 0.000001( 119) 0 42 H 16 -0.000006( 41) 3 -0.000001( 81) 2 -0.000077( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.023436438 RMS 0.002146382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 21 out of a maximum of 130 on scan point 8 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 16 17 18 20 19 21 Trust test= 3.61D-01 RLast= 1.99D-01 DXMaxT set to 2.00D-01 Eigenvalues --- -0.00004 0.00131 0.00217 0.00274 0.00606 Eigenvalues --- 0.00731 0.00981 0.02340 0.03592 0.04080 Eigenvalues --- 0.04878 0.06838 0.07565 0.07703 0.07775 Eigenvalues --- 0.07927 0.08001 0.08101 0.08179 0.08282 Eigenvalues --- 0.08454 0.08670 0.09033 0.09333 0.09619 Eigenvalues --- 0.09765 0.10585 0.13128 0.13248 0.15838 Eigenvalues --- 0.16753 0.17693 0.17830 0.18321 0.18601 Eigenvalues --- 0.18711 0.19320 0.19608 0.19884 0.20070 Eigenvalues --- 0.20521 0.20826 0.21254 0.21779 0.22283 Eigenvalues --- 0.23061 0.24299 0.26104 0.27440 0.28275 Eigenvalues --- 0.29933 0.30117 0.30223 0.30632 0.31090 Eigenvalues --- 0.31445 0.31521 0.31735 0.32304 0.32461 Eigenvalues --- 0.32606 0.32917 0.33145 0.33592 0.33742 Eigenvalues --- 0.33821 0.34111 0.34247 0.34529 0.35099 Eigenvalues --- 0.35137 0.35702 0.36234 0.36404 0.37624 Eigenvalues --- 0.37800 0.38331 0.38345 0.38363 0.38405 Eigenvalues --- 0.38440 0.38499 0.38521 0.38550 0.38587 Eigenvalues --- 0.38619 0.38757 0.38984 0.39182 0.39289 Eigenvalues --- 0.39454 0.39519 0.39879 0.40043 0.40557 Eigenvalues --- 0.40746 0.41141 0.41243 0.41308 0.41341 Eigenvalues --- 0.41618 0.43911 0.44703 0.46443 0.47271 Eigenvalues --- 0.48900 0.49520 0.50121 0.51850 0.56236 Eigenvalues --- 0.58106 0.60272 0.61847 0.76022 0.84110 Eigenvalues --- 0.96149 2.12191 3.47135 24.160151000.00000 RFO step: Lambda=-3.88194211D-05. Quartic linear search produced a step of 0.16210. Maximum step size ( 0.200) exceeded in Quadratic search. -- Step size scaled by 0.018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57628 0.00005 0.00003 -0.00027 -0.00023 2.57605 r2 2.53988 0.00004 -0.00006 0.00033 0.00027 2.54015 r3 2.53839 -0.00001 0.00008 -0.00034 -0.00026 2.53813 r4 2.57859 -0.00007 -0.00008 0.00026 0.00018 2.57877 r5 2.65442 0.00000 -0.00004 0.00040 0.00036 2.65478 r6 2.87113 -0.00006 -0.00017 0.00014 -0.00003 2.87109 r7 3.72284 -0.00014 0.00011 -0.00048 -0.00037 3.72247 r8 3.57256 -0.00004 -0.00002 0.00015 0.00013 3.57268 r9 3.55414 0.00000 -0.00002 0.00012 0.00010 3.55424 r10 3.55710 0.00004 0.00007 -0.00002 0.00004 3.55714 r11 3.66938 -0.00016 0.00008 0.00009 0.00018 3.66956 r12 3.55470 -0.00001 0.00001 -0.00004 -0.00003 3.55467 r13 3.57140 0.00000 0.00006 0.00004 0.00011 3.57150 r14 3.58002 0.00007 -0.00011 0.00004 -0.00007 3.57995 r15 2.82593 0.00001 -0.00001 -0.00004 -0.00005 2.82588 r16 2.01236 0.00000 0.00000 -0.00001 -0.00001 2.01235 r17 2.01935 -0.00001 -0.00002 0.00009 0.00007 2.01942 r18 2.02121 0.00001 0.00002 -0.00010 -0.00008 2.02113 r19 2.01119 0.00001 0.00001 -0.00001 0.00000 2.01119 r20 2.06944 0.00000 -0.00004 -0.00009 -0.00013 2.06931 r21 2.05865 -0.00001 0.00000 -0.00001 -0.00002 2.05863 r22 2.05177 0.00005 0.00003 -0.00005 -0.00002 2.05175 r23 2.05435 -0.00003 -0.00003 0.00010 0.00007 2.05443 r24 2.05718 -0.00002 0.00001 -0.00002 -0.00001 2.05717 r25 2.05760 0.00000 0.00000 0.00001 0.00001 2.05761 r26 2.04704 0.00003 0.00001 -0.00003 -0.00002 2.04702 r27 2.05726 0.00000 0.00000 -0.00003 -0.00003 2.05724 r28 2.04819 0.00002 -0.00001 -0.00005 -0.00006 2.04813 r29 2.05563 0.00000 -0.00002 0.00006 0.00004 2.05567 r30 2.05811 0.00000 0.00000 0.00002 0.00002 2.05813 r31 2.04914 -0.00002 -0.00003 -0.00007 -0.00010 2.04904 r32 2.05437 -0.00001 0.00004 0.00002 0.00006 2.05442 r33 2.05744 0.00002 0.00000 0.00002 0.00002 2.05746 r34 2.05674 0.00000 -0.00001 0.00001 0.00000 2.05674 r35 2.05360 -0.00003 0.00002 -0.00005 -0.00004 2.05356 r36 2.05690 0.00000 0.00001 -0.00003 -0.00002 2.05688 r37 2.05095 0.00014 0.00009 0.00049 0.00058 2.05153 r38 2.05473 -0.00002 -0.00008 -0.00045 -0.00054 2.05419 r39 2.03643 -0.00002 -0.00002 0.00012 0.00010 2.03653 r40 2.03967 0.00002 -0.00004 0.00025 0.00020 2.03987 r41 2.03922 -0.00001 0.00006 -0.00035 -0.00029 2.03893 a1 2.11793 0.00031 0.00002 0.00006 0.00008 2.11802 a2 2.08270 0.00034 -0.00001 -0.00011 -0.00011 2.08258 a3 2.12215 0.00011 -0.00001 0.00004 0.00003 2.12218 a4 2.11779 0.00024 -0.00001 0.00006 0.00006 2.11785 a5 2.11138 -0.00011 0.00017 -0.00018 -0.00001 2.11137 a6 1.99849 -0.00026 -0.00018 -0.00002 -0.00020 1.99830 a7 2.00739 -0.00023 -0.00013 0.00008 -0.00005 2.00734 a8 1.86591 -0.00001 -0.00007 0.00010 0.00003 1.86594 a9 1.94460 -0.00049 0.00016 -0.00078 -0.00062 1.94398 a10 2.01528 0.00023 0.00021 -0.00020 0.00001 2.01529 a11 1.93707 -0.00001 -0.00033 0.00069 0.00036 1.93743 a12 1.88644 0.00011 0.00029 -0.00020 0.00008 1.88653 a13 1.95272 -0.00084 0.00008 -0.00047 -0.00039 1.95233 a14 2.11215 0.00018 0.00031 -0.00148 -0.00117 2.11098 a15 2.06313 0.00000 -0.00001 -0.00013 -0.00014 2.06299 a16 2.12476 -0.00001 -0.00006 0.00011 0.00005 2.12481 a17 2.03727 -0.00001 -0.00005 0.00027 0.00022 2.03750 a18 2.05202 -0.00006 0.00007 -0.00028 -0.00021 2.05181 a19 1.85784 0.00016 0.00015 0.00029 0.00044 1.85828 a20 1.85870 0.00004 0.00009 0.00001 0.00010 1.85879 a21 1.99168 -0.00015 -0.00022 0.00045 0.00023 1.99192 a22 1.98380 0.00005 0.00007 -0.00052 -0.00046 1.98335 a23 1.90642 0.00003 0.00009 -0.00028 -0.00019 1.90623 a24 1.93664 0.00002 -0.00009 0.00034 0.00025 1.93689 a25 1.99562 -0.00005 0.00000 0.00007 0.00008 1.99570 a26 1.89457 -0.00001 -0.00008 0.00036 0.00027 1.89484 a27 2.00041 0.00004 -0.00006 -0.00052 -0.00057 1.99984 a28 1.94600 0.00006 0.00017 0.00016 0.00034 1.94634 a29 1.88201 -0.00002 0.00009 -0.00027 -0.00018 1.88182 a30 2.00049 0.00001 0.00008 -0.00018 -0.00009 2.00040 a31 1.95404 0.00005 -0.00014 0.00044 0.00030 1.95434 a32 1.91699 -0.00003 -0.00020 0.00056 0.00036 1.91735 a33 1.92990 0.00000 0.00040 -0.00105 -0.00065 1.92925 a34 2.00099 0.00010 -0.00019 0.00043 0.00024 2.00122 a35 1.93677 -0.00002 -0.00007 0.00053 0.00046 1.93724 a36 1.99191 -0.00011 -0.00026 -0.00161 -0.00187 1.99004 a37 1.91793 0.00003 0.00026 0.00109 0.00136 1.91929 a38 1.89878 0.00001 -0.00002 0.00013 0.00011 1.89890 a39 1.90350 0.00000 -0.00007 0.00036 0.00029 1.90379 a40 1.90252 0.00000 0.00010 -0.00046 -0.00037 1.90215 d1 -0.00652 0.00033 -0.00014 0.00035 0.00020 -0.00632 d2 0.00127 0.00010 0.00013 -0.00050 -0.00037 0.00090 d3 0.01666 0.00042 -0.00003 -0.00002 -0.00004 0.01661 d4 3.17721 0.00029 0.00022 -0.00012 0.00010 3.17731 d6 5.80114 0.00038 0.00087 -0.00292 -0.00206 5.79908 d7 3.74963 -0.00011 0.00076 -0.00298 -0.00222 3.74741 d8 1.60994 -0.00002 0.00075 -0.00291 -0.00216 1.60778 d10 3.15609 -0.00006 -0.00135 -0.00300 -0.00435 3.15174 d11 1.13235 0.00045 -0.00132 -0.00265 -0.00396 1.12838 d12 5.30580 -0.00029 -0.00110 -0.00190 -0.00300 5.30280 d13 3.12989 -0.00010 0.00154 -0.00922 -0.00768 3.12222 d14 3.12760 -0.00011 0.00002 -0.00047 -0.00045 3.12716 d15 3.15352 0.00003 -0.00009 0.00026 0.00018 3.15369 d16 3.14242 0.00000 0.00012 -0.00034 -0.00021 3.14221 d17 3.13972 -0.00005 0.00008 0.00026 0.00033 3.14005 d18 5.20283 -0.00008 0.00033 -0.00008 0.00025 5.20308 d19 3.09891 0.00005 0.00008 0.00088 0.00096 3.09987 d20 1.04690 -0.00004 0.00005 0.00043 0.00047 1.04737 d21 5.13720 0.00003 0.00018 0.00029 0.00047 5.13767 d22 3.13336 -0.00002 0.00157 -0.01276 -0.01119 3.12217 d23 1.07864 -0.00003 0.00156 -0.01271 -0.01116 1.06749 d24 5.23144 0.00000 0.00166 -0.01301 -0.01135 5.22010 d25 3.10242 -0.00003 0.00236 0.00072 0.00308 3.10550 d26 1.01379 -0.00009 0.00251 0.00096 0.00347 1.01726 d27 5.15409 0.00000 0.00242 0.00123 0.00365 5.15774 d28 3.24507 -0.00001 -0.00044 0.00503 0.00459 3.24966 d29 1.16592 -0.00005 -0.00057 0.00540 0.00483 1.17075 d30 5.29227 -0.00003 -0.00046 0.00514 0.00468 5.29696 d31 3.12408 -0.00002 -0.00368 0.01775 0.01407 3.13815 d32 1.06630 0.00003 -0.00381 0.01813 0.01432 1.08063 d33 5.23081 0.00006 -0.00420 0.01913 0.01493 5.24574 d34 2.03489 0.00002 0.00443 0.00721 0.01164 2.04653 d35 -0.09702 -0.00014 0.00480 0.00791 0.01272 -0.08431 d36 4.08904 0.00017 0.00473 0.00880 0.01354 4.10258 d37 0.08820 0.00004 -0.01762 0.11501 0.09739 0.18559 d38 4.28215 0.00000 -0.01709 0.11188 0.09478 4.37693 d39 2.17301 -0.00008 -0.01719 0.11253 0.09534 2.26835 d5 7.16644 0.00099 0.00042 0.00246 0.00288 7.16932 d9 3.14159 0.02344 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000985 0.002500 YES RMS Force 0.000173 0.001667 YES Maximum Displacement 0.097393 0.010000 NO RMS Displacement 0.015621 0.006667 NO Predicted change in Energy=-1.880155D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.363187( 1) 3 3 N 2 1.344187( 2) 1 121.353( 42) 4 4 C 3 1.343121( 3) 2 119.323( 43) 1 -0.362( 82) 0 5 5 C 4 1.364626( 4) 3 121.592( 44) 2 0.052( 83) 0 6 6 C 1 1.404849( 5) 2 121.344( 45) 3 0.952( 84) 0 7 7 C 6 1.519317( 6) 1 120.973( 46) 2 182.047( 85) 0 8 8 Si 7 1.969846( 7) 6 114.494( 47) 1 410.772( 86) 0 9 9 C 8 1.890582( 8) 7 115.012( 48) 6 332.263( 87) 0 10 10 C 8 1.880825( 9) 7 106.910( 49) 6 214.711( 88) 0 11 11 C 8 1.882357( 10) 7 111.382( 50) 6 92.119( 89) 0 12 12 Si 7 1.941847( 11) 6 115.468( 51) 1 180.000( 90) 0 13 13 C 12 1.881051( 12) 7 111.007( 52) 6 180.581( 91) 0 14 14 C 12 1.889958( 13) 7 108.090( 53) 6 64.652( 92) 0 15 15 C 12 1.894430( 14) 7 111.860( 54) 6 303.828( 93) 0 16 16 C 3 1.495394( 15) 2 120.950( 55) 1 178.890( 94) 0 17 17 H 1 1.064889( 16) 2 118.201( 56) 3 179.173( 95) 0 18 18 H 2 1.068632( 17) 1 121.742( 57) 6 180.693( 96) 0 19 19 H 4 1.069537( 18) 3 116.740( 58) 2 180.035( 97) 0 20 20 H 5 1.064277( 19) 4 117.560( 59) 3 179.912( 98) 0 21 21 H 7 1.095030( 20) 6 106.472( 60) 1 298.114( 99) 0 22 22 H 9 1.089380( 21) 8 106.501( 61) 7 177.610(100) 0 23 23 H 9 1.085737( 22) 8 114.128( 62) 7 60.010(101) 0 24 24 H 9 1.087157( 23) 8 113.637( 63) 7 294.367(102) 0 25 25 H 10 1.088610( 24) 8 109.219( 64) 7 178.887(103) 0 26 26 H 10 1.088843( 25) 8 110.975( 65) 7 61.163(104) 0 27 27 H 10 1.083234( 26) 8 114.345( 66) 7 299.090(105) 0 28 28 H 11 1.088644( 27) 8 108.566( 67) 7 177.932(106) 0 29 29 H 11 1.083825( 28) 8 114.582( 68) 7 58.285(107) 0 30 30 H 11 1.087815( 29) 8 111.517( 69) 7 295.517(108) 0 31 31 H 13 1.089116( 30) 12 107.821( 70) 7 186.192(109) 0 32 32 H 13 1.084304( 31) 12 114.614( 71) 7 67.079(110) 0 33 33 H 13 1.087152( 32) 12 111.976( 72) 7 303.493(111) 0 34 34 H 14 1.088761( 33) 12 109.856( 73) 7 179.803(112) 0 35 35 H 14 1.088381( 34) 12 110.538( 74) 7 61.915(113) 0 36 36 H 14 1.086698( 35) 12 114.662( 75) 7 300.559(114) 0 37 37 H 15 1.088455( 36) 12 110.995( 76) 7 117.258(115) 0 38 38 H 15 1.085621( 37) 12 114.021( 77) 7 -4.830(116) 0 39 39 H 15 1.087030( 38) 12 109.967( 78) 7 235.061(117) 0 40 40 H 16 1.077684( 39) 3 108.799( 79) 2 10.634(118) 0 41 41 H 16 1.079454( 40) 3 109.079( 80) 2 250.780(119) 0 42 42 H 16 1.078955( 41) 3 108.985( 81) 2 129.967(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.363187 3 7 0 1.147901 0.000000 2.062587 4 6 0 2.318916 -0.007398 1.404831 5 6 0 2.372923 -0.013886 0.041289 6 6 0 1.199662 -0.019929 -0.730762 7 6 0 1.191027 0.026742 -2.249338 8 14 0 0.102306 1.478566 -3.015619 9 6 0 -1.346895 2.043595 -1.940975 10 6 0 -0.652864 0.815442 -4.605427 11 6 0 1.133870 3.023852 -3.317667 12 14 0 2.938323 -0.008938 -3.095772 13 6 0 2.782115 0.071581 -4.968596 14 6 0 3.743742 -1.674429 -2.709275 15 6 0 4.050037 1.395218 -2.478278 16 6 0 1.137506 0.024848 3.557738 17 1 0 -0.938388 -0.013547 -0.503223 18 1 0 -0.908778 0.004099 1.925396 19 1 0 3.206260 -0.007685 2.001932 20 1 0 3.335180 -0.018118 -0.413385 21 1 0 0.662161 -0.871594 -2.584578 22 1 0 -1.821595 2.868747 -2.470629 23 1 0 -1.055324 2.422396 -0.966131 24 1 0 -2.113171 1.283946 -1.808069 25 1 0 -1.280853 1.584475 -5.051845 26 1 0 -1.293525 -0.041780 -4.404671 27 1 0 0.071638 0.517281 -5.353487 28 1 0 0.498452 3.781143 -3.773629 29 1 0 1.980711 2.878630 -3.978309 30 1 0 1.507595 3.442532 -2.385799 31 1 0 3.776449 -0.063043 -5.392094 32 1 0 2.398253 1.011294 -5.349784 33 1 0 2.161067 -0.730348 -5.359887 34 1 0 4.726694 -1.726702 -3.174543 35 1 0 3.152145 -2.489545 -3.121794 36 1 0 3.878593 -1.878033 -1.650373 37 1 0 4.929189 1.002219 -1.970953 38 1 0 3.555500 2.085554 -1.801933 39 1 0 4.411256 1.980287 -3.320210 40 1 0 0.130592 -0.147613 3.900937 41 1 0 1.480574 0.990479 3.896975 42 1 0 1.782489 -0.757650 3.926297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363187 0.000000 3 N 2.360497 1.344187 0.000000 4 C 2.711268 2.319302 1.343121 0.000000 5 C 2.373323 2.716316 2.363582 1.364626 0.000000 6 C 1.404849 2.413340 2.793900 2.411150 1.404508 7 C 2.545345 3.803892 4.312224 3.824428 2.577887 8 Si 3.360146 4.622831 5.391438 5.163509 4.089964 9 C 3.123747 4.111921 5.140895 5.370211 4.690379 10 C 4.722408 6.059334 6.954863 6.755127 5.606705 11 C 4.629931 5.686804 6.171792 5.735399 4.695285 12 Si 4.268211 5.340050 5.460253 4.543028 3.187610 13 C 5.694931 6.916412 7.218956 6.390725 5.027295 14 C 4.915231 5.779642 5.684433 4.662081 3.493158 15 C 4.948868 5.753806 5.566730 4.476902 3.338639 16 C 3.735243 2.471962 1.495394 2.455968 3.727354 17 H 1.064889 2.089076 3.306988 3.775015 3.355782 18 H 2.129094 1.068632 2.061254 3.269423 3.784144 19 H 3.779933 3.269275 2.059266 1.069537 2.130401 20 H 3.360750 3.778884 3.303779 2.082983 1.064277 21 H 2.806809 4.096703 4.753079 4.405344 3.249238 22 H 4.201420 5.123091 6.131694 6.358871 5.675676 23 H 2.813382 3.522418 4.460419 4.786528 4.324725 24 H 3.063189 4.021303 5.221599 5.624384 5.022902 25 H 5.447227 6.730808 7.682744 7.561816 6.468760 26 H 4.590869 5.911272 6.912868 6.841143 5.762828 27 H 5.378898 6.736945 7.511597 7.141458 5.889114 28 H 5.365237 6.397841 6.984286 6.669601 5.698201 29 H 5.294966 6.382892 6.743331 6.117331 4.967661 30 H 4.451506 5.308368 5.636360 5.189329 4.311192 31 H 6.583329 7.739468 7.904778 6.951669 5.611948 32 H 5.949330 7.199882 7.584810 6.831460 5.487742 33 H 5.825119 7.099531 7.526821 6.805071 5.452606 34 H 5.949862 6.775996 6.573948 5.451978 4.337689 35 H 5.087185 6.020707 6.090373 5.229308 4.091598 36 H 4.614566 5.258520 4.976923 3.907191 2.933225 37 H 5.402407 6.034719 5.618899 4.385063 3.408238 38 H 4.498675 5.197028 5.008052 4.024043 3.033744 39 H 5.865536 6.731636 6.598904 5.536677 4.408084 40 H 3.905913 2.545392 2.106238 3.322494 4.465738 41 H 4.284806 3.097294 2.111090 2.812358 4.083057 42 H 4.378026 3.212606 2.109538 2.684851 3.999386 6 7 8 9 10 6 C 0.000000 7 C 1.519317 0.000000 8 Si 2.944529 1.969846 0.000000 9 C 3.493952 3.256352 1.890582 0.000000 10 C 4.375240 3.094048 1.880825 3.014854 0.000000 11 C 3.995123 3.182336 1.882357 3.001729 3.118945 12 Si 2.935360 1.941847 3.203449 4.889738 3.981869 13 C 4.524574 3.150863 3.602097 5.486716 3.533313 14 C 3.622738 3.101916 4.826519 6.350479 5.396758 15 C 3.630578 3.177905 3.985005 5.462231 5.194053 16 C 4.289185 5.807323 6.811311 6.362660 8.394506 17 H 2.150133 2.754078 3.101867 2.542803 4.194857 18 H 3.391352 4.673125 5.254519 4.393212 6.586001 19 H 3.390310 4.704853 6.084348 6.362821 7.695945 20 H 2.158974 2.823142 4.411707 5.339103 5.845728 21 H 2.109709 1.095030 2.454075 3.598452 2.942654 22 H 4.527647 4.147512 2.435367 1.089380 3.184236 23 H 3.332463 3.525885 2.536005 1.085737 3.998594 24 H 3.719616 3.562724 2.530690 1.087157 3.190173 25 H 5.234389 4.048551 2.463851 3.145261 1.088610 26 H 4.440053 3.289857 2.487822 3.228225 1.088843 27 H 4.788593 3.336076 2.527971 3.998388 1.083234 28 H 4.919236 4.110797 2.456292 3.127778 3.288282 29 H 4.422470 3.427274 2.532855 3.990109 3.403783 30 H 3.850014 3.433142 2.495731 3.209830 4.061519 31 H 5.326322 4.070551 4.639345 6.526622 4.583600 32 H 4.882152 3.469799 3.307271 5.168342 3.146703 33 H 4.780982 3.345098 3.822747 5.629344 3.298012 34 H 4.617910 4.053580 5.628851 7.254330 6.119605 35 H 3.953256 3.307396 5.005867 6.495003 5.253779 36 H 3.387463 3.348125 5.233641 6.539828 6.043282 37 H 4.061063 3.873359 4.961556 6.361964 6.175326 38 H 3.336231 3.166956 3.710259 4.904546 5.213741 39 H 4.584805 3.915735 4.348741 5.921368 5.352939 40 H 4.755192 6.243461 7.105210 6.411888 8.596482 41 H 4.745081 6.228145 7.065537 6.571552 8.767727 42 H 4.751013 6.253285 7.484242 7.215602 9.010876 11 12 13 14 15 11 C 0.000000 12 Si 3.535973 0.000000 13 C 3.762736 1.881051 0.000000 14 C 5.408829 1.889958 3.012941 0.000000 15 C 3.443988 1.894430 3.092139 3.093528 0.000000 16 C 7.501016 6.892989 8.683623 6.996819 6.840632 17 H 4.630459 4.663713 5.812826 5.435765 5.547058 18 H 6.386002 6.325542 7.820126 6.778169 6.776238 19 H 6.463989 5.104741 6.983870 5.026171 4.769945 20 H 4.747021 2.711601 4.589540 2.860315 2.602369 21 H 3.991795 2.487249 3.326759 3.186885 4.077676 22 H 3.078361 5.597205 5.937855 7.188212 6.053711 23 H 3.268645 5.137701 6.022623 6.546263 5.422766 24 H 3.981135 5.370970 5.951688 6.623261 6.200540 25 H 3.303039 4.915957 4.336299 6.430758 5.922623 26 H 4.058562 4.429767 4.116030 5.560034 5.859148 27 H 3.399382 3.686742 2.773711 5.027902 4.986508 28 H 1.088644 4.558198 4.517069 6.436461 4.470383 29 H 1.083825 3.167640 3.082602 5.044708 2.955117 30 H 1.087815 3.803116 4.433797 5.593594 3.265587 31 H 4.562389 2.445092 1.089116 3.129721 3.269817 32 H 3.127068 2.532413 1.084304 3.999467 3.334866 33 H 4.395432 2.500155 1.087152 3.228296 4.048446 34 H 5.957905 2.480965 3.199037 1.088761 3.269409 35 H 5.874466 2.489942 3.179146 1.088381 4.038776 36 H 5.860193 2.542991 4.001733 1.086698 3.380680 37 H 4.506116 2.500241 3.802877 3.019081 1.088455 38 H 3.007016 2.538075 3.831706 3.872490 1.085621 39 H 3.439519 2.485341 3.002405 3.765072 1.087030 40 H 7.948145 7.540327 9.259981 7.686412 7.644394 41 H 7.503724 7.212655 9.007594 7.474371 6.885478 42 H 8.197286 7.155836 8.989216 6.979815 7.127075 16 17 18 19 20 16 C 0.000000 17 H 4.560945 0.000000 18 H 2.617681 2.428863 0.000000 19 H 2.588694 4.842927 4.115767 0.000000 20 H 4.538881 4.274515 4.845779 2.418778 0.000000 21 H 6.225561 2.762252 4.855363 5.315529 3.547891 22 H 7.292822 3.599773 5.325831 7.318264 6.257682 23 H 5.569751 2.482293 3.772341 5.733741 5.053529 24 H 6.398759 2.183170 4.126419 6.669390 5.772785 25 H 9.077765 4.833314 7.163652 8.510284 6.737313 26 H 8.325522 3.917680 6.341915 7.829035 6.111943 27 H 8.988243 4.982670 7.362520 8.012717 5.944911 28 H 8.262390 5.211501 6.980347 7.419201 5.811424 29 H 8.102289 5.381640 7.173967 6.752486 4.788990 30 H 6.866088 4.633726 6.020638 5.834522 4.382532 31 H 9.331198 6.792142 8.689161 7.416185 4.998428 32 H 9.050222 5.972657 8.054758 7.465850 5.128894 33 H 9.007888 5.805825 7.939692 7.470679 5.133585 34 H 7.827759 6.493381 7.795100 5.662387 3.532642 35 H 7.416003 5.451600 6.941433 5.693429 3.671095 36 H 6.185381 5.291084 6.264780 4.158072 2.298852 37 H 6.774847 6.133064 7.089403 4.446595 2.451116 38 H 6.230512 5.127173 6.176990 4.355801 2.530226 39 H 7.864309 6.366277 7.728160 5.807688 3.687980 40 H 1.077684 4.534018 2.237425 3.617393 5.375828 41 H 1.079454 5.120663 3.251011 2.750548 4.799587 42 H 1.078955 5.251430 3.439010 2.508536 4.668040 21 22 23 24 25 21 H 0.000000 22 H 4.491345 0.000000 23 H 4.052097 1.746401 0.000000 24 H 3.598859 1.742297 1.767476 0.000000 25 H 3.986852 2.933332 4.176845 3.362314 0.000000 26 H 2.797507 3.534196 4.237034 3.028483 1.750342 27 H 3.153499 4.174278 4.914102 4.234519 1.749035 28 H 4.805060 2.812987 3.484603 4.113392 3.102437 29 H 4.212510 4.090321 4.301032 4.900289 3.669484 30 H 4.400677 3.379339 3.102368 4.254787 4.282012 31 H 4.270210 6.961929 7.008037 7.024759 5.329764 32 H 3.769038 5.435696 5.756285 5.742041 3.735388 33 H 3.157374 6.096138 6.292063 5.911168 4.159340 34 H 4.195199 8.030799 7.451431 7.597039 7.111875 35 H 3.017679 7.339851 6.817393 6.609740 6.322516 36 H 3.497298 7.463035 6.580685 6.776741 7.083704 37 H 4.700557 7.021873 6.232252 7.049875 6.956690 38 H 4.210542 5.474824 4.698055 5.725072 5.848361 39 H 4.767609 6.352919 5.968303 6.733470 5.962829 40 H 6.547413 7.314802 5.630248 6.298936 9.227384 41 H 6.793206 7.414756 5.668418 6.748975 9.384013 42 H 6.607542 8.189069 6.488585 7.226842 9.771216 26 27 28 29 30 26 H 0.000000 27 H 1.753987 0.000000 28 H 4.268973 3.651152 0.000000 29 H 4.408083 3.333413 1.747431 0.000000 30 H 4.905359 4.407521 1.749028 1.754398 0.000000 31 H 5.165278 3.750185 5.304946 3.725171 5.145344 32 H 3.953660 2.378487 3.710198 2.354193 3.935657 33 H 3.649763 2.433585 5.063008 3.868593 5.165768 34 H 6.371438 5.608280 6.969454 5.421765 6.140496 35 H 5.234627 4.848813 6.840212 5.560862 6.199660 36 H 6.140749 5.826105 6.925305 5.625575 5.871192 37 H 6.762772 5.939066 5.532042 4.030375 4.223095 38 H 5.900241 5.216351 4.013496 2.800990 2.525115 39 H 6.148930 5.010677 4.331132 2.673512 3.382681 40 H 8.427482 9.278466 8.629566 8.640811 7.369419 41 H 8.813542 9.369102 8.221347 8.113899 6.744372 42 H 8.909510 9.521915 9.029854 8.703139 7.586809 31 32 33 34 35 31 H 0.000000 32 H 1.747974 0.000000 33 H 1.748082 1.757748 0.000000 34 H 2.930574 4.201182 3.514383 0.000000 35 H 3.381114 4.217602 3.014311 1.750405 0.000000 36 H 4.159940 4.921916 4.245889 1.750791 1.751215 37 H 3.764014 4.221636 4.706290 2.989421 4.083471 38 H 4.189815 3.883362 4.746872 4.217706 4.778731 39 H 2.978403 3.018327 4.070771 3.723236 4.648025 40 H 9.982978 9.594852 9.498699 8.583711 7.995823 41 H 9.626410 9.292208 9.440012 8.241768 8.010484 42 H 9.554621 9.463298 9.293938 7.747860 7.385866 36 37 38 39 40 36 H 0.000000 37 H 3.082592 0.000000 38 H 3.979621 1.757613 0.000000 39 H 4.237773 1.745098 1.746014 0.000000 40 H 6.918013 7.669925 7.017104 8.660081 0.000000 41 H 6.689689 6.806297 6.162959 7.852158 1.765706 42 H 6.062026 6.912049 6.636264 8.180378 1.761123 41 42 41 H 0.000000 42 H 1.774252 0.000000 Interatomic angles: C1-C2-N3=121.3534 C2-N3-C4=119.3233 N3-C4-C5=121.5919 C2-C1-C6=121.3437 C1-C6-C7=120.9726 C6-C7-Si8=114.494 C7-Si8-C9=115.0123 C7-Si8-C10=106.9103 C9-Si8-C10=106.1449 C7-Si8-C11=111.3818 C9-Si8-C11=105.4227 C10-Si8-C11=111.9524 C6-C7-Si12=115.4676 Si8-C7-Si12=109.956 C7-Si12-C13=111.0066 C7-Si12-C14=108.0902 C13-Si12-C14=106.0644 C7-Si12-C15=111.86 C13-Si12-C15=109.9702 C14-Si12-C15=109.6596 C2-N3-C16=120.9503 C4-N3-C16=119.7222 C2-C1-H17=118.2005 C6-C1-H17=120.4316 C1-C2-H18=121.7424 N3-C2-H18=116.9037 N3-C4-H19=116.7399 C5-C4-H19=121.6682 C4-C5-H20=117.56 C6-C7-H21=106.4717 Si8-C7-H21=102.6274 Si12-C7-H21=106.6222 Si8-C9-H22=106.501 Si8-C9-H23=114.1284 H22-C9-H23=106.8157 Si8-C9-H24=113.6374 H22-C9-H24=106.3538 H23-C9-H24=108.8628 Si8-C10-H25=109.2191 Si8-C10-H26=110.9754 H25-C10-H26=106.9984 Si8-C10-H27=114.345 H25-C10-H27=107.2825 H26-C10-H27=107.7077 Si8-C11-H28=108.5664 Si8-C11-H29=114.5825 H28-C11-H29=107.0953 Si8-C11-H30=111.517 H28-C11-H30=106.9528 H29-C11-H30=107.7761 Si12-C13-H31=107.8206 Si12-C13-H32=114.6144 H31-C13-H32=107.0757 Si12-C13-H33=111.9757 H31-C13-H33=106.8827 H32-C13-H33=108.09 Si12-C14-H34=109.8562 Si12-C14-H35=110.5379 H34-C14-H35=107.026 Si12-C14-H36=114.6617 H34-C14-H36=107.1802 H35-C14-H36=107.245 Si12-C15-H37=110.9955 Si12-C15-H38=114.0209 H37-C15-H38=107.8878 Si12-C15-H39=109.9671 H37-C15-H39=106.6746 H38-C15-H39=106.9569 N3-C16-H40=108.7987 N3-C16-H41=109.079 H40-C16-H41=109.878 N3-C16-H42=108.9854 H40-C16-H42=109.4928 H41-C16-H42=110.5747 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.759188 1.029568 -0.785018 2 6 0 -3.104047 0.996201 -0.564746 3 7 0 -3.691425 -0.063797 0.016829 4 6 0 -2.938839 -1.114660 0.381895 5 6 0 -1.589689 -1.133057 0.177782 6 6 0 -0.933731 -0.050762 -0.431314 7 6 0 0.570041 0.013723 -0.638285 8 14 0 1.427315 1.627217 0.097928 9 6 0 0.314867 3.153225 0.187694 10 6 0 2.837516 2.075589 -1.063021 11 6 0 2.028933 1.342037 1.858608 12 14 0 1.556417 -1.567877 -0.093885 13 6 0 3.401112 -1.346531 -0.387924 14 6 0 1.019262 -3.003824 -1.199084 15 6 0 1.238713 -2.007254 1.721294 16 6 0 -5.164004 -0.080584 0.276506 17 1 0 -1.348474 1.888768 -1.261544 18 1 0 -3.739379 1.809783 -0.841173 19 1 0 -3.448625 -1.935555 0.840325 20 1 0 -1.055684 -1.997912 0.493295 21 1 0 0.730592 0.127669 -1.715472 22 1 0 0.907853 3.941669 0.649726 23 1 0 -0.568981 3.022484 0.804577 24 1 0 0.011317 3.529255 -0.786149 25 1 0 3.327003 2.977850 -0.700532 26 1 0 2.464909 2.295134 -2.062292 27 1 0 3.599496 1.311306 -1.156054 28 1 0 2.525565 2.246383 2.205972 29 1 0 2.736530 0.528266 1.967050 30 1 0 1.200284 1.154346 2.537912 31 1 0 3.889390 -2.295684 -0.171435 32 1 0 3.871422 -0.596460 0.238108 33 1 0 3.621910 -1.107248 -1.425177 34 1 0 1.558996 -3.907261 -0.919998 35 1 0 1.261831 -2.796279 -2.239592 36 1 0 -0.041203 -3.237189 -1.155870 37 1 0 0.763037 -2.982328 1.809028 38 1 0 0.621696 -1.286546 2.248971 39 1 0 2.181661 -2.070756 2.258370 40 1 0 -5.616198 0.753864 -0.234003 41 1 0 -5.335902 0.002243 1.338961 42 1 0 -5.577002 -1.001996 -0.103725 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5696716 0.3042451 0.2322430 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1425.0822020258 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.66167679 A.U. after 11 cycles Convg = 0.3501D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000371053 -0.010459763 -0.000383361 2 6 -0.000019146 0.000010228 0.000007659 3 7 -0.000005273 -0.000067723 -0.000047364 4 6 -0.000009557 0.000021897 0.000034997 5 6 -0.000014974 0.000110455 -0.000036586 6 6 0.000398779 0.011766948 0.000355231 7 6 0.000400198 0.006089561 0.000213540 8 14 -0.000179926 -0.000031226 0.000070282 9 6 -0.000005350 -0.000077492 -0.000085845 10 6 -0.000081736 0.000083971 0.000012842 11 6 0.000014439 -0.000044091 0.000008842 12 14 -0.000085268 -0.007620993 -0.000137657 13 6 0.000006575 0.000049393 0.000035495 14 6 -0.000095643 -0.000061566 -0.000044270 15 6 -0.000200725 0.000152873 0.000353272 16 6 0.000026217 0.000055214 0.000011037 17 1 -0.000023881 -0.000042115 -0.000059525 18 1 0.000008353 -0.000017489 0.000003257 19 1 0.000001934 -0.000005119 0.000006006 20 1 0.000030722 0.000028632 0.000010776 21 1 -0.000034722 0.000052068 -0.000084510 22 1 -0.000002968 0.000004297 0.000022304 23 1 0.000081036 -0.000022778 0.000037112 24 1 0.000034882 0.000031290 0.000064006 25 1 0.000005932 -0.000016518 -0.000010054 26 1 0.000005012 0.000001102 -0.000009150 27 1 0.000043561 -0.000011870 0.000012611 28 1 -0.000022428 -0.000017677 -0.000003917 29 1 0.000065207 0.000009724 -0.000004606 30 1 -0.000027214 0.000011891 -0.000063167 31 1 0.000003384 0.000009330 0.000011039 32 1 -0.000030966 0.000044873 -0.000011179 33 1 0.000013512 0.000017970 0.000015555 34 1 -0.000006905 0.000017303 -0.000036066 35 1 0.000008658 -0.000020386 0.000013706 36 1 0.000019610 -0.000064367 -0.000076540 37 1 -0.000035840 -0.000070266 -0.000037950 38 1 0.000073372 0.000008509 -0.000061333 39 1 0.000015531 0.000088474 -0.000108072 40 1 0.000015887 -0.000016540 0.000003172 41 1 0.000013141 0.000013845 0.000009440 42 1 -0.000032369 -0.000011866 -0.000011028 ------------------------------------------------------------------- Cartesian Forces: Max 0.011766948 RMS 0.001652887 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000009( 1) 3 N 2 0.000012( 2) 1 -0.000015( 42) 4 C 3 -0.000001( 3) 2 0.000136( 43) 1 0.000707( 82) 0 5 C 4 0.000026( 4) 3 0.000083( 44) 2 0.000302( 83) 0 6 C 1 -0.000058( 5) 2 0.000014( 45) 3 0.000714( 84) 0 7 C 6 -0.000139( 6) 1 -0.000317( 46) 2 0.000380( 85) 0 8 Si 7 -0.000040( 7) 6 -0.000528( 47) 1 -0.000189( 86) 0 9 C 8 -0.000080( 8) 7 -0.000493( 48) 6 0.000326( 87) 0 10 C 8 -0.000014( 9) 7 0.000140( 49) 6 -0.000045( 88) 0 11 C 8 -0.000006( 10) 7 0.000030( 50) 6 0.000208( 89) 0 12 Si 7 -0.000110( 11) 6 -0.000357( 51) 1 0.024489( 90) 0 13 C 12 -0.000045( 12) 7 -0.000058( 52) 6 0.000397( 91) 0 14 C 12 0.000053( 13) 7 0.000091( 53) 6 0.000773( 92) 0 15 C 12 0.000094( 14) 7 -0.000698( 54) 6 -0.000057( 93) 0 16 C 3 0.000013( 15) 2 0.000074( 55) 1 -0.000083( 94) 0 17 H 1 0.000050( 16) 2 0.000082( 56) 3 -0.000074( 95) 0 18 H 2 -0.000005( 17) 1 0.000015( 57) 6 0.000030( 96) 0 19 H 4 0.000005( 18) 3 -0.000008( 58) 2 0.000009( 97) 0 20 H 5 0.000023( 19) 4 -0.000046( 59) 3 -0.000051( 98) 0 21 H 7 0.000000( 20) 6 0.000186( 60) 1 0.000108( 99) 0 22 H 9 -0.000006( 21) 8 0.000039( 61) 7 -0.000023( 100) 0 23 H 9 0.000047( 22) 8 -0.000151( 62) 7 -0.000054( 101) 0 24 H 9 -0.000039( 23) 8 0.000077( 63) 7 0.000109( 102) 0 25 H 10 -0.000011( 24) 8 0.000034( 64) 7 0.000008( 103) 0 26 H 10 -0.000006( 25) 8 0.000016( 65) 7 -0.000008( 104) 0 27 H 10 0.000024( 26) 8 -0.000076( 66) 7 0.000030( 105) 0 28 H 11 0.000002( 27) 8 -0.000058( 67) 7 -0.000008( 106) 0 29 H 11 0.000052( 28) 8 0.000051( 68) 7 -0.000059( 107) 0 30 H 11 -0.000059( 29) 8 0.000059( 69) 7 -0.000046( 108) 0 31 H 13 -0.000002( 30) 12 -0.000022( 70) 7 -0.000020( 109) 0 32 H 13 0.000054( 31) 12 -0.000015( 71) 7 -0.000023( 110) 0 33 H 13 -0.000027( 32) 12 -0.000013( 72) 7 0.000002( 111) 0 34 H 14 0.000008( 33) 12 -0.000062( 73) 7 -0.000050( 112) 0 35 H 14 0.000005( 34) 12 0.000050( 74) 7 -0.000016( 113) 0 36 H 14 -0.000060( 35) 12 0.000168( 75) 7 0.000014( 114) 0 37 H 15 -0.000021( 36) 12 -0.000172( 76) 7 0.000031( 115) 0 38 H 15 -0.000066( 37) 12 0.000127( 77) 7 -0.000060( 116) 0 39 H 15 0.000136( 38) 12 -0.000016( 78) 7 0.000063( 117) 0 40 H 16 -0.000011( 39) 3 0.000014( 79) 2 0.000037( 118) 0 41 H 16 0.000020( 40) 3 0.000007( 80) 2 -0.000015( 119) 0 42 H 16 -0.000015( 41) 3 -0.000014( 81) 2 -0.000063( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.024488877 RMS 0.002242651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 22 out of a maximum of 130 on scan point 8 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 16 17 18 20 19 22 21 Trust test=-2.46D+00 RLast= 1.71D-01 DXMaxT set to 1.00D-01 Eigenvalues --- 0.00014 0.00128 0.00222 0.00281 0.00590 Eigenvalues --- 0.00722 0.00981 0.02342 0.03592 0.04081 Eigenvalues --- 0.04892 0.06848 0.07565 0.07706 0.07775 Eigenvalues --- 0.07931 0.08001 0.08103 0.08179 0.08283 Eigenvalues --- 0.08455 0.08672 0.09039 0.09333 0.09626 Eigenvalues --- 0.09770 0.10585 0.13130 0.13250 0.15839 Eigenvalues --- 0.16753 0.17694 0.17831 0.18321 0.18602 Eigenvalues --- 0.18711 0.19321 0.19609 0.19884 0.20070 Eigenvalues --- 0.20521 0.20829 0.21255 0.21780 0.22285 Eigenvalues --- 0.23061 0.24300 0.26104 0.27453 0.28275 Eigenvalues --- 0.29933 0.30117 0.30223 0.30632 0.31090 Eigenvalues --- 0.31445 0.31522 0.31735 0.32304 0.32462 Eigenvalues --- 0.32606 0.32919 0.33145 0.33593 0.33742 Eigenvalues --- 0.33822 0.34111 0.34247 0.34531 0.35099 Eigenvalues --- 0.35137 0.35704 0.36234 0.36404 0.37624 Eigenvalues --- 0.37805 0.38331 0.38345 0.38363 0.38405 Eigenvalues --- 0.38441 0.38499 0.38521 0.38551 0.38587 Eigenvalues --- 0.38619 0.38757 0.38985 0.39183 0.39289 Eigenvalues --- 0.39454 0.39520 0.39879 0.40045 0.40558 Eigenvalues --- 0.40746 0.41142 0.41243 0.41310 0.41346 Eigenvalues --- 0.41618 0.43911 0.44706 0.46444 0.47271 Eigenvalues --- 0.48908 0.49526 0.50121 0.51850 0.56236 Eigenvalues --- 0.58111 0.60278 0.61847 0.76021 0.84109 Eigenvalues --- 0.96155 2.12192 3.47135 24.160151000.00000 RFO step: Lambda=-1.71469897D-05. Quartic linear search produced a step of -0.87235. Maximum step size ( 0.100) exceeded in Quadratic search. -- Step size scaled by 0.545 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57605 -0.00001 0.00020 0.00014 0.00034 2.57639 r2 2.54015 0.00001 -0.00024 -0.00025 -0.00048 2.53966 r3 2.53813 0.00000 0.00022 0.00019 0.00041 2.53854 r4 2.57877 0.00003 -0.00016 -0.00019 -0.00034 2.57843 r5 2.65478 -0.00006 -0.00031 -0.00013 -0.00044 2.65434 r6 2.87109 -0.00014 0.00003 -0.00012 -0.00008 2.87101 r7 3.72247 -0.00004 0.00032 0.00027 0.00059 3.72306 r8 3.57268 -0.00008 -0.00011 -0.00012 -0.00023 3.57245 r9 3.55424 -0.00001 -0.00009 -0.00008 -0.00017 3.55407 r10 3.55714 -0.00001 -0.00004 0.00009 0.00005 3.55719 r11 3.66956 -0.00011 -0.00015 -0.00028 -0.00044 3.66912 r12 3.55467 -0.00004 0.00003 0.00005 0.00008 3.55475 r13 3.57150 0.00005 -0.00009 -0.00017 -0.00026 3.57124 r14 3.57995 0.00009 0.00006 0.00042 0.00048 3.58043 r15 2.82588 0.00001 0.00004 -0.00001 0.00003 2.82591 r16 2.01235 0.00005 0.00001 -0.00003 -0.00002 2.01233 r17 2.01942 -0.00001 -0.00006 -0.00006 -0.00012 2.01931 r18 2.02113 0.00000 0.00007 0.00007 0.00013 2.02126 r19 2.01119 0.00002 0.00000 0.00002 0.00002 2.01121 r20 2.06931 0.00000 0.00012 -0.00011 0.00000 2.06931 r21 2.05863 -0.00001 0.00002 0.00000 0.00001 2.05864 r22 2.05175 0.00005 0.00002 0.00004 0.00006 2.05181 r23 2.05443 -0.00004 -0.00006 -0.00007 -0.00014 2.05429 r24 2.05717 -0.00001 0.00001 -0.00002 -0.00001 2.05717 r25 2.05761 -0.00001 -0.00001 0.00001 0.00000 2.05761 r26 2.04702 0.00002 0.00002 0.00005 0.00007 2.04709 r27 2.05724 0.00000 0.00002 0.00003 0.00005 2.05729 r28 2.04813 0.00005 0.00005 -0.00012 -0.00006 2.04807 r29 2.05567 -0.00006 -0.00004 0.00000 -0.00004 2.05563 r30 2.05813 0.00000 -0.00002 0.00003 0.00001 2.05815 r31 2.04904 0.00005 0.00009 -0.00009 -0.00001 2.04903 r32 2.05442 -0.00003 -0.00005 0.00004 -0.00001 2.05441 r33 2.05746 0.00001 -0.00002 0.00005 0.00004 2.05750 r34 2.05674 0.00001 0.00000 0.00003 0.00003 2.05677 r35 2.05356 -0.00006 0.00003 -0.00011 -0.00008 2.05348 r36 2.05688 -0.00002 0.00002 -0.00002 -0.00001 2.05688 r37 2.05153 -0.00007 -0.00050 0.00032 -0.00018 2.05135 r38 2.05419 0.00014 0.00047 -0.00029 0.00018 2.05437 r39 2.03653 -0.00001 -0.00009 -0.00009 -0.00017 2.03635 r40 2.03987 0.00002 -0.00018 -0.00009 -0.00027 2.03960 r41 2.03893 -0.00001 0.00025 0.00018 0.00044 2.03937 a1 2.11802 -0.00002 -0.00007 0.00001 -0.00007 2.11795 a2 2.08258 0.00014 0.00010 -0.00002 0.00008 2.08266 a3 2.12218 0.00008 -0.00003 0.00003 0.00000 2.12218 a4 2.11785 0.00001 -0.00005 0.00011 0.00006 2.11791 a5 2.11137 -0.00032 0.00001 -0.00004 -0.00003 2.11134 a6 1.99830 -0.00053 0.00017 -0.00078 -0.00061 1.99769 a7 2.00734 -0.00049 0.00004 0.00034 0.00039 2.00773 a8 1.86594 0.00014 -0.00002 0.00002 0.00000 1.86594 a9 1.94398 0.00003 0.00054 -0.00030 0.00025 1.94423 a10 2.01529 -0.00036 -0.00001 0.00031 0.00031 2.01559 a11 1.93743 -0.00006 -0.00031 0.00012 -0.00019 1.93724 a12 1.88653 0.00009 -0.00007 0.00043 0.00035 1.88688 a13 1.95233 -0.00070 0.00034 -0.00098 -0.00064 1.95169 a14 2.11098 0.00007 0.00102 0.00104 0.00206 2.11304 a15 2.06299 0.00008 0.00012 -0.00013 0.00000 2.06299 a16 2.12481 0.00001 -0.00004 -0.00015 -0.00019 2.12462 a17 2.03750 -0.00001 -0.00019 -0.00017 -0.00036 2.03714 a18 2.05181 -0.00005 0.00018 -0.00016 0.00003 2.05183 a19 1.85828 0.00019 -0.00038 0.00093 0.00055 1.85883 a20 1.85879 0.00004 -0.00009 0.00011 0.00002 1.85882 a21 1.99192 -0.00015 -0.00020 -0.00067 -0.00087 1.99104 a22 1.98335 0.00008 0.00040 0.00048 0.00088 1.98422 a23 1.90623 0.00003 0.00017 0.00015 0.00032 1.90655 a24 1.93689 0.00002 -0.00022 0.00000 -0.00021 1.93667 a25 1.99570 -0.00008 -0.00007 -0.00017 -0.00023 1.99546 a26 1.89484 -0.00006 -0.00024 -0.00036 -0.00060 1.89425 a27 1.99984 0.00005 0.00050 0.00040 0.00090 2.00074 a28 1.94634 0.00006 -0.00029 0.00012 -0.00017 1.94617 a29 1.88182 -0.00002 0.00016 -0.00010 0.00005 1.88188 a30 2.00040 -0.00002 0.00008 0.00031 0.00039 2.00079 a31 1.95434 -0.00001 -0.00026 -0.00006 -0.00033 1.95402 a32 1.91735 -0.00006 -0.00032 0.00010 -0.00022 1.91714 a33 1.92925 0.00005 0.00057 -0.00120 -0.00063 1.92862 a34 2.00122 0.00017 -0.00021 0.00115 0.00095 2.00217 a35 1.93724 -0.00017 -0.00040 0.00013 -0.00028 1.93696 a36 1.99004 0.00013 0.00163 -0.00053 0.00111 1.99115 a37 1.91929 -0.00002 -0.00119 0.00037 -0.00082 1.91847 a38 1.89890 0.00001 -0.00010 -0.00009 -0.00019 1.89870 a39 1.90379 0.00001 -0.00025 -0.00017 -0.00043 1.90336 a40 1.90215 -0.00001 0.00032 0.00026 0.00058 1.90273 d1 -0.00632 0.00071 -0.00018 -0.00026 -0.00044 -0.00675 d2 0.00090 0.00030 0.00033 -0.00007 0.00025 0.00115 d3 0.01661 0.00071 0.00004 0.00054 0.00058 0.01719 d4 3.17731 0.00038 -0.00008 0.00147 0.00139 3.17870 d6 5.79908 0.00033 0.00179 0.00215 0.00394 5.80302 d7 3.74741 -0.00004 0.00194 0.00090 0.00284 3.75025 d8 1.60778 0.00021 0.00188 0.00116 0.00304 1.61082 d10 3.15174 0.00040 0.00380 -0.00069 0.00310 3.15484 d11 1.12838 0.00077 0.00346 0.00024 0.00370 1.13208 d12 5.30280 -0.00006 0.00262 -0.00111 0.00151 5.30431 d13 3.12222 -0.00008 0.00670 0.00308 0.00978 3.13199 d14 3.12716 -0.00007 0.00039 -0.00003 0.00036 3.12752 d15 3.15369 0.00003 -0.00015 0.00022 0.00007 3.15376 d16 3.14221 0.00001 0.00018 -0.00020 -0.00001 3.14220 d17 3.14005 -0.00005 -0.00029 -0.00048 -0.00077 3.13928 d18 5.20308 0.00011 -0.00022 0.00151 0.00129 5.20437 d19 3.09987 -0.00002 -0.00084 -0.00059 -0.00142 3.09845 d20 1.04737 -0.00005 -0.00041 -0.00057 -0.00098 1.04639 d21 5.13767 0.00011 -0.00041 -0.00041 -0.00082 5.13684 d22 3.12217 0.00001 0.00976 0.00150 0.01127 3.13343 d23 1.06749 -0.00001 0.00973 0.00134 0.01107 1.07856 d24 5.22010 0.00003 0.00990 0.00152 0.01141 5.23151 d25 3.10550 -0.00001 -0.00269 -0.00225 -0.00493 3.10057 d26 1.01726 -0.00006 -0.00303 -0.00212 -0.00514 1.01212 d27 5.15774 -0.00005 -0.00319 -0.00242 -0.00561 5.15214 d28 3.24966 -0.00002 -0.00401 -0.00126 -0.00527 3.24439 d29 1.17075 -0.00002 -0.00421 -0.00136 -0.00557 1.16517 d30 5.29696 0.00000 -0.00409 -0.00145 -0.00554 5.29142 d31 3.13815 -0.00005 -0.01228 0.00921 -0.00307 3.13508 d32 1.08063 -0.00002 -0.01249 0.01004 -0.00246 1.07817 d33 5.24574 0.00001 -0.01302 0.01064 -0.00238 5.24335 d34 2.04653 0.00003 -0.01015 0.00843 -0.00173 2.04481 d35 -0.08431 -0.00006 -0.01109 0.00845 -0.00264 -0.08694 d36 4.10258 0.00006 -0.01181 0.00920 -0.00261 4.09998 d37 0.18559 0.00004 -0.08496 -0.05702 -0.14198 0.04361 d38 4.37693 -0.00002 -0.08269 -0.05552 -0.13820 4.23873 d39 2.26835 -0.00006 -0.08317 -0.05616 -0.13933 2.12902 d5 7.16932 -0.00019 -0.00251 0.00308 0.00056 7.16988 d9 3.14159 0.02449 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000773 0.002500 YES RMS Force 0.000179 0.001667 YES Maximum Displacement 0.141984 0.010000 NO RMS Displacement 0.022256 0.006667 NO Predicted change in Energy=-2.556600D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.363367( 1) 3 3 N 2 1.343931( 2) 1 121.350( 42) 4 4 C 3 1.343339( 3) 2 119.328( 43) 1 -0.387( 82) 0 5 5 C 4 1.364445( 4) 3 121.592( 44) 2 0.066( 83) 0 6 6 C 1 1.404616( 5) 2 121.347( 45) 3 0.985( 84) 0 7 7 C 6 1.519273( 6) 1 120.971( 46) 2 182.126( 85) 0 8 8 Si 7 1.970159( 7) 6 114.459( 47) 1 410.804( 86) 0 9 9 C 8 1.890461( 8) 7 115.034( 48) 6 332.489( 87) 0 10 10 C 8 1.880735( 9) 7 106.910( 49) 6 214.873( 88) 0 11 11 C 8 1.882384( 10) 7 111.396( 50) 6 92.293( 89) 0 12 12 Si 7 1.941616( 11) 6 115.485( 51) 1 180.000( 90) 0 13 13 C 12 1.881091( 12) 7 110.995( 52) 6 180.759( 91) 0 14 14 C 12 1.889820( 13) 7 108.110( 53) 6 64.863( 92) 0 15 15 C 12 1.894683( 14) 7 111.823( 54) 6 303.915( 93) 0 16 16 C 3 1.495408( 15) 2 121.068( 55) 1 179.450( 94) 0 17 17 H 1 1.064879( 16) 2 118.200( 56) 3 179.194( 95) 0 18 18 H 2 1.068570( 17) 1 121.732( 57) 6 180.697( 96) 0 19 19 H 4 1.069607( 18) 3 116.719( 58) 2 180.035( 97) 0 20 20 H 5 1.064286( 19) 4 117.561( 59) 3 179.868( 98) 0 21 21 H 7 1.095031( 20) 6 106.503( 60) 1 298.188( 99) 0 22 22 H 9 1.089386( 21) 8 106.502( 61) 7 177.528(100) 0 23 23 H 9 1.085769( 22) 8 114.078( 62) 7 59.954(101) 0 24 24 H 9 1.087083( 23) 8 113.688( 63) 7 294.319(102) 0 25 25 H 10 1.088605( 24) 8 109.237( 64) 7 179.533(103) 0 26 26 H 10 1.088841( 25) 8 110.963( 65) 7 61.797(104) 0 27 27 H 10 1.083272( 26) 8 114.332( 66) 7 299.743(105) 0 28 28 H 11 1.088671( 27) 8 108.532( 67) 7 177.650(106) 0 29 29 H 11 1.083792( 28) 8 114.634( 68) 7 57.990(107) 0 30 30 H 11 1.087795( 29) 8 111.507( 69) 7 295.196(108) 0 31 31 H 13 1.089123( 30) 12 107.824( 70) 7 185.890(109) 0 32 32 H 13 1.084300( 31) 12 114.637( 71) 7 66.759(110) 0 33 33 H 13 1.087147( 32) 12 111.957( 72) 7 303.176(111) 0 34 34 H 14 1.088780( 33) 12 109.844( 73) 7 179.627(112) 0 35 35 H 14 1.088395( 34) 12 110.502( 74) 7 61.775(113) 0 36 36 H 14 1.086655( 35) 12 114.716( 75) 7 300.422(114) 0 37 37 H 15 1.088452( 36) 12 110.980( 76) 7 117.159(115) 0 38 38 H 15 1.085525( 37) 12 114.084( 77) 7 -4.982(116) 0 39 39 H 15 1.087125( 38) 12 109.920( 78) 7 234.911(117) 0 40 40 H 16 1.077592( 39) 3 108.788( 79) 2 2.499(118) 0 41 41 H 16 1.079312( 40) 3 109.055( 80) 2 242.861(119) 0 42 42 H 16 1.079187( 41) 3 109.018( 81) 2 121.984(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.363367 3 7 0 1.147730 0.000000 2.062557 4 6 0 2.318938 -0.007909 1.404708 5 6 0 2.372948 -0.014622 0.041348 6 6 0 1.199407 -0.020615 -0.730714 7 6 0 1.190723 0.027865 -2.249188 8 14 0 0.104164 1.483204 -3.012671 9 6 0 -1.339586 2.054123 -1.934023 10 6 0 -0.656982 0.822502 -4.600529 11 6 0 1.139224 3.025597 -3.317698 12 14 0 2.937445 -0.009043 -3.096226 13 6 0 2.780491 0.079374 -4.968672 14 6 0 3.738631 -1.678291 -2.717894 15 6 0 4.051363 1.391936 -2.474722 16 6 0 1.140417 0.012294 3.557897 17 1 0 -0.938385 -0.013208 -0.503216 18 1 0 -0.908831 0.004561 1.925370 19 1 0 3.206120 -0.008161 2.002175 20 1 0 3.335206 -0.018533 -0.413349 21 1 0 0.659581 -0.868540 -2.585997 22 1 0 -1.812122 2.881531 -2.462103 23 1 0 -1.042804 2.431551 -0.960184 24 1 0 -2.108971 1.298227 -1.798310 25 1 0 -1.274791 1.597088 -5.051516 26 1 0 -1.308361 -0.025866 -4.396689 27 1 0 0.064991 0.511925 -5.346032 28 1 0 0.505385 3.782500 -3.776556 29 1 0 1.986936 2.877738 -3.976582 30 1 0 1.511964 3.446355 -2.386395 31 1 0 3.775038 -0.050766 -5.393091 32 1 0 2.393819 1.019505 -5.345958 33 1 0 2.161605 -0.722711 -5.363043 34 1 0 4.719925 -1.731947 -3.186533 35 1 0 3.142975 -2.489628 -3.132056 36 1 0 3.875958 -1.887080 -1.660365 37 1 0 4.928946 0.995969 -1.966997 38 1 0 3.558161 2.083170 -1.798472 39 1 0 4.415176 1.976734 -3.315848 40 1 0 0.119318 -0.024278 3.900273 41 1 0 1.608565 0.920703 3.905095 42 1 0 1.674784 -0.852850 3.919315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363367 0.000000 3 N 2.360387 1.343931 0.000000 4 C 2.711225 2.319320 1.343339 0.000000 5 C 2.373354 2.716400 2.363612 1.364445 0.000000 6 C 1.404616 2.413333 2.793825 2.411128 1.404747 7 C 2.545082 3.803833 4.312050 3.824278 2.577987 8 Si 3.359602 4.621736 5.389514 5.161576 4.088752 9 C 3.123197 4.109342 5.136031 5.365063 4.686653 10 C 4.719428 6.056086 6.951993 6.753410 5.606093 11 C 4.632407 5.688975 6.172638 5.735416 4.695551 12 Si 4.267936 5.340097 5.460422 4.543232 3.187956 13 C 5.694307 6.916079 7.218753 6.390667 5.027448 14 C 4.917415 5.783659 5.690531 4.669213 3.499471 15 C 4.947249 5.751691 5.563765 4.473347 3.335580 16 C 3.736219 2.473189 1.495408 2.454698 3.726388 17 H 1.064879 2.089227 3.306847 3.774964 3.355813 18 H 2.129095 1.068570 2.061136 3.269517 3.784175 19 H 3.779944 3.269151 2.059292 1.069607 2.130507 20 H 3.360774 3.778976 3.303863 2.082845 1.064286 21 H 2.806561 4.097179 4.754125 4.406798 3.250807 22 H 4.201066 5.120667 6.126703 6.353483 5.671841 23 H 2.814575 3.521188 4.455092 4.779643 4.319050 24 H 3.060567 4.016136 5.215149 5.618869 5.019513 25 H 5.449183 6.732496 7.683055 7.561331 6.468453 26 H 4.587303 5.906837 6.910493 6.842063 5.766137 27 H 5.370879 6.729214 7.504771 7.136034 5.884538 28 H 5.368901 6.401682 6.986785 6.670957 5.699327 29 H 5.295516 6.383129 6.742169 6.115183 4.965734 30 H 4.456263 5.312637 5.639433 5.191879 4.314348 31 H 6.583230 7.739716 7.905190 6.952132 5.612512 32 H 5.945504 7.196165 7.581440 6.828812 5.485702 33 H 5.827270 7.102073 7.529263 6.807213 5.454677 34 H 5.952422 6.780776 6.581275 5.460453 4.344736 35 H 5.087860 6.023734 6.096168 5.236429 4.097449 36 H 4.619625 5.265651 4.986427 3.917942 2.942952 37 H 5.399587 6.031400 5.614878 4.380445 3.404095 38 H 4.498290 5.195896 5.005729 4.021025 3.031567 39 H 5.864819 6.730253 6.596281 5.533233 4.405333 40 H 3.902173 2.539827 2.106044 3.326627 4.468808 41 H 4.322608 3.145721 2.110689 2.760233 4.048167 42 H 4.346640 3.172558 2.110139 2.729855 4.028484 6 7 8 9 10 6 C 0.000000 7 C 1.519273 0.000000 8 Si 2.944207 1.970159 0.000000 9 C 3.492704 3.256918 1.890461 0.000000 10 C 4.374071 3.094231 1.880735 3.015475 0.000000 11 C 3.996939 3.182886 1.882384 3.000470 3.118595 12 Si 2.935397 1.941616 3.203320 4.888800 3.984256 13 C 4.524391 3.150494 3.599918 5.484867 3.536099 14 C 3.625525 3.102014 4.826105 6.350878 5.396266 15 C 3.629120 3.177234 3.984733 5.458313 5.197290 16 C 4.289143 5.807323 6.812470 6.362442 8.393270 17 H 2.149875 2.753762 3.102180 2.545983 4.191130 18 H 3.391177 4.672858 5.253264 4.391033 6.581778 19 H 3.390536 4.705020 6.082349 6.356895 7.694755 20 H 2.159250 2.823343 4.410365 5.334982 5.846142 21 H 2.110086 1.095031 2.453821 3.600513 2.941309 22 H 4.526529 4.147989 2.435281 1.089386 3.185406 23 H 3.330658 3.525319 2.535271 1.085769 3.998750 24 H 3.718127 3.564420 2.531177 1.087083 3.191711 25 H 5.235261 4.048983 2.464017 3.151483 1.088605 26 H 4.441655 3.295462 2.487575 3.223671 1.088841 27 H 4.782432 3.330469 2.527745 3.999127 1.083272 28 H 4.921637 4.110940 2.455863 3.128280 3.285060 29 H 4.422252 3.426313 2.533511 3.989503 3.406407 30 H 3.854718 3.436291 2.495613 3.205353 4.060950 31 H 5.326588 4.070503 4.636246 6.523426 4.586235 32 H 4.879441 3.467099 3.301782 5.162368 3.146722 33 H 4.783015 3.346949 3.824052 5.632702 3.303566 34 H 4.621012 4.053496 5.627848 7.254019 6.118474 35 H 3.954734 3.305831 5.003200 6.494175 5.250361 36 H 3.392914 3.350256 5.235835 6.542925 6.044332 37 H 4.058484 3.871843 4.960781 6.357301 6.178039 38 H 3.336126 3.167363 3.710032 4.899709 5.216152 39 H 4.584047 3.915731 4.349748 5.918844 5.358119 40 H 4.755276 6.242315 7.075417 6.362953 8.578071 41 H 4.748075 6.232732 7.101768 6.638640 8.802726 42 H 4.747775 6.249832 7.481738 7.197116 8.990643 11 12 13 14 15 11 C 0.000000 12 Si 3.534358 0.000000 13 C 3.754957 1.881091 0.000000 14 C 5.407702 1.889820 3.012211 0.000000 15 C 3.443836 1.894683 3.091556 3.095679 0.000000 16 C 7.506917 6.892541 8.683128 6.999596 6.838823 17 H 4.633800 4.663236 5.811963 5.436154 5.546066 18 H 6.388345 6.325382 7.819496 6.781651 6.774153 19 H 6.463497 5.105476 6.984378 5.035072 4.766268 20 H 4.745979 2.712220 4.590018 2.868532 2.598377 21 H 3.991209 2.487515 3.327754 3.186478 4.077538 22 H 3.076238 5.596062 5.935240 7.188063 6.049752 23 H 3.266805 5.134351 6.018164 6.545415 5.415271 24 H 3.980342 5.372137 5.953456 6.625688 6.198066 25 H 3.297610 4.913832 4.330778 6.427153 5.920293 26 H 4.057872 4.440535 4.130007 5.569649 5.867773 27 H 3.403919 3.685651 2.775508 5.019938 4.990992 28 H 1.088671 4.555608 4.506706 6.433885 4.470294 29 H 1.083792 3.164175 3.073242 5.040846 2.953819 30 H 1.087795 3.804686 4.428756 5.597315 3.267566 31 H 4.551789 2.445177 1.089123 3.131588 3.267205 32 H 3.116448 2.532732 1.084300 3.999167 3.336188 33 H 4.390730 2.499941 1.087147 3.224431 4.047878 34 H 5.955909 2.480684 3.196609 1.088780 3.272965 35 H 5.870876 2.489342 3.178729 1.088395 4.040272 36 H 5.862667 2.543526 4.001485 1.086655 3.383178 37 H 4.506193 2.500257 3.803427 3.021979 1.088452 38 H 3.007903 2.539057 3.830162 3.876402 1.085525 39 H 3.439764 2.485002 3.000666 3.764899 1.087125 40 H 7.901966 7.542750 9.260172 7.722391 7.622808 41 H 7.537878 7.186713 8.990272 7.426704 6.847729 42 H 8.228216 7.178032 9.004884 6.999525 7.181288 16 17 18 19 20 16 C 0.000000 17 H 4.562313 0.000000 18 H 2.620042 2.428831 0.000000 19 H 2.586081 4.842926 4.115688 0.000000 20 H 4.537493 4.274539 4.845822 2.418993 0.000000 21 H 6.225311 2.760989 4.855373 5.317559 3.549913 22 H 7.293175 3.602800 5.323797 7.311829 6.253219 23 H 5.570665 2.489290 3.772883 5.725480 5.046673 24 H 6.395396 2.183438 4.120642 6.663372 5.769838 25 H 9.081123 4.836658 7.165683 8.509404 6.736090 26 H 8.323065 3.911033 6.334744 7.831112 6.117987 27 H 8.982545 4.973469 7.353844 8.008328 5.941974 28 H 8.271150 5.215997 6.984611 7.420028 5.810930 29 H 8.105290 5.383246 7.174514 6.749841 4.785692 30 H 6.874986 4.638873 6.024742 5.836385 4.384356 31 H 9.330883 6.791807 8.689163 7.417240 4.999233 32 H 9.047879 5.968436 8.050454 7.463979 5.127803 33 H 9.009230 5.807861 7.942132 7.473154 5.135433 34 H 7.832151 6.493899 7.799354 5.673248 3.541721 35 H 7.417905 5.449858 6.943751 5.702806 3.678944 36 H 6.190401 5.294175 6.271364 4.170518 2.310612 37 H 6.770894 6.130796 7.086116 4.441928 2.446026 38 H 6.230946 5.127515 6.175891 4.352299 2.526941 39 H 7.863297 6.366426 7.726893 5.803705 3.684010 40 H 1.077592 4.528749 2.226694 3.623725 5.380456 41 H 1.079312 5.176132 3.331052 2.652560 4.744724 42 H 1.079187 5.205038 3.374320 2.594979 4.714346 21 22 23 24 25 21 H 0.000000 22 H 4.493072 0.000000 23 H 4.053637 1.746452 0.000000 24 H 3.602805 1.742295 1.767368 0.000000 25 H 3.987468 2.939996 4.182003 3.371725 0.000000 26 H 2.803837 3.528364 4.233082 3.024198 1.750402 27 H 3.142772 4.177993 4.914045 4.234467 1.749095 28 H 4.803476 2.812538 3.486246 4.113385 3.093635 29 H 4.210724 4.089804 4.298495 4.900630 3.665298 30 H 4.402808 3.372581 3.096893 4.251055 4.276525 31 H 4.272541 6.957399 7.001726 7.025937 5.322862 32 H 3.766919 5.428968 5.747979 5.739217 3.725452 33 H 3.160590 6.098895 6.293074 5.918559 4.157804 34 H 4.194343 8.029733 7.449859 7.598878 7.106142 35 H 3.015519 7.338335 6.815847 6.611328 6.316821 36 H 3.498471 7.465701 6.582936 6.781193 7.083047 37 H 4.699684 7.017298 6.223855 7.046424 6.954276 38 H 4.211241 5.469710 4.689667 5.721235 5.846025 39 H 4.767888 6.350337 5.962010 6.732591 5.960906 40 H 6.563258 7.256309 5.568273 6.260043 9.203635 41 H 6.799723 7.489136 5.743114 6.818462 9.433564 42 H 6.584068 8.174754 6.479358 7.185761 9.755921 26 27 28 29 30 26 H 0.000000 27 H 1.754014 0.000000 28 H 4.263555 3.654294 0.000000 29 H 4.412073 3.341608 1.747454 0.000000 30 H 4.904267 4.411809 1.748926 1.754314 0.000000 31 H 5.180191 3.752770 5.291290 3.712135 5.137274 32 H 3.962328 2.383501 3.696396 2.343881 3.927631 33 H 3.668801 2.433189 5.055387 3.862127 5.163679 34 H 6.380864 5.600608 6.965602 5.416882 6.143782 35 H 5.242500 4.835803 6.834607 5.555022 6.200976 36 H 6.150508 5.819178 6.926988 5.624656 5.878871 37 H 6.771377 5.942242 5.532373 4.029257 4.225643 38 H 5.906082 5.220750 4.014970 2.800759 2.528014 39 H 6.159343 5.019106 4.331225 2.672962 3.384127 40 H 8.418898 9.261999 8.577548 8.599683 7.314845 41 H 8.850089 9.387921 8.271316 8.129820 6.780199 42 H 8.873498 9.502667 9.059823 8.738415 7.633587 31 32 33 34 35 31 H 0.000000 32 H 1.747989 0.000000 33 H 1.748021 1.757706 0.000000 34 H 2.930543 4.200521 3.507243 0.000000 35 H 3.385237 4.216231 3.010379 1.750377 0.000000 36 H 4.161187 4.922252 4.243181 1.750867 1.751058 37 H 3.763679 4.224311 4.705865 2.995411 4.086127 38 H 4.185930 3.882233 4.746526 4.222739 4.781349 39 H 2.972452 3.020516 4.068979 3.723427 4.647651 40 H 9.986572 9.578916 9.511455 8.620009 8.042021 41 H 9.596542 9.284846 9.428947 8.185860 7.969082 42 H 9.579943 9.479873 9.296026 7.780667 7.386235 36 37 38 39 40 36 H 0.000000 37 H 3.084603 0.000000 38 H 3.985342 1.757685 0.000000 39 H 4.237975 1.745067 1.745919 0.000000 40 H 6.964415 7.654951 6.981595 8.633125 0.000000 41 H 6.633179 6.746262 6.138642 7.818842 1.763766 42 H 6.086676 6.975411 6.697791 8.237953 1.762489 41 42 41 H 0.000000 42 H 1.774845 0.000000 Interatomic angles: C1-C2-N3=121.3496 C2-N3-C4=119.3276 N3-C4-C5=121.5918 C2-C1-C6=121.3472 C1-C6-C7=120.9708 C6-C7-Si8=114.4591 C7-Si8-C9=115.0344 C7-Si8-C10=106.9103 C9-Si8-C10=106.1849 C7-Si8-C11=111.3959 C9-Si8-C11=105.3633 C10-Si8-C11=111.9362 C6-C7-Si12=115.4851 Si8-C7-Si12=109.9459 C7-Si12-C13=110.9954 C7-Si12-C14=108.1103 C13-Si12-C14=106.0314 C7-Si12-C15=111.8233 C13-Si12-C15=109.9266 C14-Si12-C15=109.7677 C2-N3-C16=121.0682 C4-N3-C16=119.604 C2-C1-H17=118.2004 C6-C1-H17=120.4279 C1-C2-H18=121.7315 N3-C2-H18=116.9184 N3-C4-H19=116.7193 C5-C4-H19=121.6889 C4-C5-H20=117.5614 C6-C7-H21=106.5031 Si8-C7-H21=102.5916 Si12-C7-H21=106.6555 Si8-C9-H22=106.5024 Si8-C9-H23=114.0783 H22-C9-H23=106.8175 Si8-C9-H24=113.6876 H22-C9-H24=106.3585 H23-C9-H24=108.8562 Si8-C10-H25=109.2374 Si8-C10-H26=110.9632 H25-C10-H26=107.0042 Si8-C10-H27=114.3317 H25-C10-H27=107.2856 H26-C10-H27=107.7075 Si8-C11-H28=108.5323 Si8-C11-H29=114.6338 H28-C11-H29=107.0978 Si8-C11-H30=111.5073 H28-C11-H30=106.9432 H29-C11-H30=107.7724 Si12-C13-H31=107.8237 Si12-C13-H32=114.6366 H31-C13-H32=107.0768 Si12-C13-H33=111.957 H31-C13-H33=106.8771 H32-C13-H33=108.0869 Si12-C14-H34=109.8437 Si12-C14-H35=110.502 H34-C14-H35=107.0212 Si12-C14-H36=114.7159 H34-C14-H36=107.1887 H35-C14-H36=107.2331 Si12-C15-H37=110.9796 Si12-C15-H38=114.0843 H37-C15-H38=107.9014 Si12-C15-H39=109.9202 H37-C15-H39=106.6655 H38-C15-H39=106.9485 N3-C16-H40=108.7878 N3-C16-H41=109.0546 H40-C16-H41=109.7164 N3-C16-H42=109.0184 H40-C16-H42=109.6081 H41-C16-H42=110.6231 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.759091 1.028934 -0.786126 2 6 0 -3.103881 0.996696 -0.564166 3 7 0 -3.690920 -0.061672 0.020124 4 6 0 -2.938401 -1.112577 0.386008 5 6 0 -1.589715 -1.132178 0.180162 6 6 0 -0.933933 -0.051167 -0.431950 7 6 0 0.569770 0.012929 -0.639212 8 14 0 1.426662 1.626896 0.097246 9 6 0 0.312455 3.151078 0.193445 10 6 0 2.833591 2.078610 -1.066227 11 6 0 2.033075 1.340619 1.856132 12 14 0 1.556357 -1.568064 -0.094250 13 6 0 3.401466 -1.344281 -0.384074 14 6 0 1.024312 -3.003483 -1.202367 15 6 0 1.236384 -2.007066 1.720886 16 6 0 -5.164842 -0.085243 0.271606 17 1 0 -1.348461 1.887106 -1.264553 18 1 0 -3.738862 1.810296 -0.841109 19 1 0 -3.448434 -1.932137 0.846711 20 1 0 -1.055711 -1.996540 0.497058 21 1 0 0.730713 0.127547 -1.716270 22 1 0 0.905345 3.939084 0.656361 23 1 0 -0.569460 3.016747 0.812376 24 1 0 0.005413 3.529640 -0.778237 25 1 0 3.330155 2.974536 -0.697715 26 1 0 2.457134 2.309708 -2.061439 27 1 0 3.590605 1.310784 -1.170396 28 1 0 2.533526 2.243876 2.200923 29 1 0 2.738362 0.524767 1.963643 30 1 0 1.205891 1.156494 2.538161 31 1 0 3.891060 -2.291542 -0.162301 32 1 0 3.868859 -0.590565 0.239755 33 1 0 3.624365 -1.109145 -1.421819 34 1 0 1.566900 -3.905633 -0.924583 35 1 0 1.267532 -2.792841 -2.242116 36 1 0 -0.035361 -3.240603 -1.161291 37 1 0 0.759367 -2.981547 1.807896 38 1 0 0.620699 -1.285820 2.249187 39 1 0 2.179335 -2.072466 2.257921 40 1 0 -5.598907 0.818230 -0.124029 41 1 0 -5.340008 -0.137897 1.335307 42 1 0 -5.593022 -0.941240 -0.226966 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5698004 0.3042258 0.2322793 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1425.1293912739 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.66168690 A.U. after 11 cycles Convg = 0.4120D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000389719 -0.010625289 -0.000343869 2 6 -0.000025058 0.000009152 -0.000005448 3 7 0.000065577 0.000044848 -0.000014142 4 6 -0.000009477 -0.000013070 0.000000650 5 6 -0.000014016 -0.000008670 -0.000030213 6 6 0.000441011 0.011897690 0.000320403 7 6 0.000287095 0.006110220 0.000250372 8 14 -0.000078943 0.000011469 0.000049127 9 6 0.000005387 -0.000067959 -0.000031000 10 6 -0.000055459 0.000037394 0.000007430 11 6 0.000021469 -0.000006923 -0.000004105 12 14 -0.000210322 -0.007411460 -0.000224189 13 6 -0.000003983 0.000030562 0.000011700 14 6 -0.000036298 -0.000026275 -0.000031043 15 6 -0.000059166 0.000006575 0.000187634 16 6 -0.000038772 -0.000021101 0.000005750 17 1 -0.000052581 0.000011587 -0.000063900 18 1 -0.000001337 -0.000005995 0.000008406 19 1 -0.000002500 0.000004573 -0.000006830 20 1 0.000036230 -0.000007903 -0.000026398 21 1 -0.000009445 0.000036538 -0.000038998 22 1 0.000001792 0.000001834 0.000021776 23 1 0.000052526 -0.000023934 0.000043122 24 1 0.000027142 0.000005752 0.000047668 25 1 -0.000003710 -0.000021368 -0.000002033 26 1 0.000012830 -0.000004566 -0.000014029 27 1 0.000038057 -0.000011862 0.000002445 28 1 -0.000008383 -0.000005570 -0.000001058 29 1 0.000022927 0.000018656 0.000011243 30 1 -0.000014901 0.000004373 -0.000036642 31 1 0.000001830 -0.000001226 0.000005907 32 1 -0.000016627 0.000002467 -0.000009551 33 1 0.000004651 0.000007907 0.000001667 34 1 -0.000004774 -0.000000128 -0.000002361 35 1 0.000008330 -0.000010006 -0.000002934 36 1 0.000012838 0.000016135 0.000013551 37 1 -0.000007967 -0.000031007 -0.000009987 38 1 -0.000008075 -0.000013783 -0.000032029 39 1 0.000012752 0.000057287 -0.000059634 40 1 -0.000011953 0.000002017 0.000008801 41 1 0.000010234 -0.000010648 0.000001259 42 1 0.000000788 0.000011707 -0.000008516 ------------------------------------------------------------------- Cartesian Forces: Max 0.011897690 RMS 0.001661023 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000067( 1) 3 N 2 -0.000005( 2) 1 -0.000211( 42) 4 C 3 0.000040( 3) 2 -0.000100( 43) 1 -0.000105( 82) 0 5 C 4 0.000058( 4) 3 0.000035( 44) 2 -0.000035( 83) 0 6 C 1 -0.000033( 5) 2 -0.000185( 45) 3 -0.000099( 84) 0 7 C 6 -0.000195( 6) 1 -0.000193( 46) 2 -0.000030( 85) 0 8 Si 7 -0.000094( 7) 6 -0.000698( 47) 1 -0.000245( 86) 0 9 C 8 -0.000045( 8) 7 -0.000609( 48) 6 0.000209( 87) 0 10 C 8 0.000009( 9) 7 -0.000051( 49) 6 -0.000055( 88) 0 11 C 8 0.000025( 10) 7 0.000051( 50) 6 0.000052( 89) 0 12 Si 7 -0.000070( 11) 6 -0.000372( 51) 1 0.024286( 90) 0 13 C 12 -0.000007( 12) 7 -0.000050( 52) 6 0.000108( 91) 0 14 C 12 0.000005( 13) 7 -0.000016( 53) 6 0.000067( 92) 0 15 C 12 0.000006( 14) 7 -0.000384( 54) 6 0.000138( 93) 0 16 C 3 0.000007( 15) 2 -0.000088( 55) 1 0.000046( 94) 0 17 H 1 0.000076( 16) 2 0.000063( 56) 3 0.000022( 95) 0 18 H 2 0.000006( 17) 1 0.000013( 57) 6 0.000010( 96) 0 19 H 4 -0.000006( 18) 3 0.000009( 58) 2 -0.000008( 97) 0 20 H 5 0.000044( 19) 4 0.000017( 59) 3 0.000014( 98) 0 21 H 7 -0.000013( 20) 6 0.000095( 60) 1 0.000051( 99) 0 22 H 9 -0.000010( 21) 8 0.000031( 61) 7 -0.000025( 100) 0 23 H 9 0.000045( 22) 8 -0.000092( 62) 7 -0.000064( 101) 0 24 H 9 -0.000017( 23) 8 0.000034( 63) 7 0.000094( 102) 0 25 H 10 -0.000012( 24) 8 0.000032( 64) 7 -0.000017( 103) 0 26 H 10 -0.000007( 25) 8 0.000024( 65) 7 -0.000028( 104) 0 27 H 10 0.000027( 26) 8 -0.000055( 66) 7 0.000022( 105) 0 28 H 11 0.000001( 27) 8 -0.000021( 67) 7 -0.000002( 106) 0 29 H 11 0.000009( 28) 8 0.000051( 68) 7 -0.000033( 107) 0 30 H 11 -0.000035( 29) 8 0.000031( 69) 7 -0.000023( 108) 0 31 H 13 0.000000( 30) 12 -0.000013( 70) 7 0.000001( 109) 0 32 H 13 0.000011( 31) 12 0.000014( 71) 7 -0.000026( 110) 0 33 H 13 -0.000009( 32) 12 0.000004( 72) 7 0.000002( 111) 0 34 H 14 -0.000003( 33) 12 -0.000003( 73) 7 -0.000008( 112) 0 35 H 14 0.000004( 34) 12 0.000023( 74) 7 0.000012( 113) 0 36 H 14 0.000012( 35) 12 -0.000025( 75) 7 -0.000034( 114) 0 37 H 15 0.000000( 36) 12 -0.000068( 76) 7 0.000010( 115) 0 38 H 15 -0.000025( 37) 12 -0.000034( 77) 7 -0.000036( 116) 0 39 H 15 0.000081( 38) 12 0.000006( 78) 7 0.000038( 117) 0 40 H 16 0.000014( 39) 3 0.000009( 79) 2 -0.000005( 118) 0 41 H 16 -0.000004( 40) 3 0.000005( 80) 2 -0.000027( 119) 0 42 H 16 -0.000012( 41) 3 -0.000010( 81) 2 0.000013( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.024286231 RMS 0.002220042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 23 out of a maximum of 130 on scan point 8 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 16 17 18 20 19 22 21 23 Trust test= 2.14D+00 RLast= 8.12D-02 DXMaxT set to 1.41D-01 Eigenvalues --- -0.00039 0.00117 0.00201 0.00298 0.00577 Eigenvalues --- 0.00716 0.00981 0.02344 0.03593 0.04082 Eigenvalues --- 0.04901 0.06860 0.07567 0.07708 0.07775 Eigenvalues --- 0.07935 0.08002 0.08107 0.08179 0.08283 Eigenvalues --- 0.08454 0.08674 0.09047 0.09334 0.09633 Eigenvalues --- 0.09778 0.10585 0.13131 0.13254 0.15840 Eigenvalues --- 0.16753 0.17695 0.17831 0.18321 0.18603 Eigenvalues --- 0.18712 0.19322 0.19608 0.19884 0.20070 Eigenvalues --- 0.20522 0.20831 0.21253 0.21780 0.22286 Eigenvalues --- 0.23062 0.24300 0.26105 0.27468 0.28275 Eigenvalues --- 0.29933 0.30117 0.30224 0.30632 0.31091 Eigenvalues --- 0.31445 0.31524 0.31735 0.32305 0.32463 Eigenvalues --- 0.32607 0.32920 0.33146 0.33594 0.33742 Eigenvalues --- 0.33822 0.34111 0.34247 0.34532 0.35099 Eigenvalues --- 0.35137 0.35705 0.36234 0.36404 0.37624 Eigenvalues --- 0.37810 0.38332 0.38345 0.38363 0.38405 Eigenvalues --- 0.38441 0.38499 0.38521 0.38551 0.38587 Eigenvalues --- 0.38619 0.38757 0.38985 0.39183 0.39289 Eigenvalues --- 0.39454 0.39520 0.39879 0.40047 0.40560 Eigenvalues --- 0.40747 0.41142 0.41244 0.41311 0.41353 Eigenvalues --- 0.41618 0.43911 0.44709 0.46446 0.47271 Eigenvalues --- 0.48916 0.49532 0.50121 0.51850 0.56236 Eigenvalues --- 0.58116 0.60285 0.61847 0.76021 0.84108 Eigenvalues --- 0.96158 2.12193 3.47136 24.160151000.00000 RFO step: Lambda=-3.90693057D-04. Quartic linear search produced a step of 0.06876. Maximum step size ( 0.141) exceeded in Quadratic search. -- Step size scaled by 0.016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57639 -0.00007 0.00001 0.00010 0.00010 2.57649 r2 2.53966 -0.00001 -0.00001 -0.00010 -0.00012 2.53955 r3 2.53854 0.00004 0.00001 0.00017 0.00018 2.53872 r4 2.57843 0.00006 -0.00001 -0.00011 -0.00012 2.57831 r5 2.65434 -0.00003 -0.00001 -0.00020 -0.00021 2.65413 r6 2.87101 -0.00020 -0.00001 -0.00042 -0.00043 2.87058 r7 3.72306 -0.00009 0.00002 0.00028 0.00029 3.72335 r8 3.57245 -0.00005 -0.00001 -0.00011 -0.00011 3.57234 r9 3.55407 0.00001 0.00000 0.00010 0.00009 3.55416 r10 3.55719 0.00003 0.00001 0.00002 0.00002 3.55721 r11 3.66912 -0.00007 -0.00002 -0.00019 -0.00021 3.66891 r12 3.55475 -0.00001 0.00000 -0.00010 -0.00009 3.55465 r13 3.57124 0.00000 -0.00001 -0.00009 -0.00010 3.57115 r14 3.58043 0.00001 0.00003 -0.00009 -0.00006 3.58037 r15 2.82591 0.00001 0.00000 0.00003 0.00002 2.82593 r16 2.01233 0.00008 0.00000 0.00009 0.00009 2.01242 r17 2.01931 0.00001 0.00000 -0.00003 -0.00003 2.01927 r18 2.02126 -0.00001 0.00000 0.00003 0.00004 2.02130 r19 2.01121 0.00004 0.00000 0.00005 0.00005 2.01126 r20 2.06931 -0.00001 -0.00001 0.00002 0.00001 2.06932 r21 2.05864 -0.00001 0.00000 -0.00003 -0.00003 2.05861 r22 2.05181 0.00004 0.00000 0.00006 0.00007 2.05187 r23 2.05429 -0.00002 0.00000 -0.00006 -0.00006 2.05423 r24 2.05717 -0.00001 0.00000 -0.00007 -0.00007 2.05710 r25 2.05761 -0.00001 0.00000 -0.00005 -0.00005 2.05756 r26 2.04709 0.00003 0.00000 0.00014 0.00014 2.04723 r27 2.05729 0.00000 0.00000 0.00003 0.00003 2.05732 r28 2.04807 0.00001 -0.00001 0.00010 0.00009 2.04816 r29 2.05563 -0.00003 0.00000 -0.00009 -0.00009 2.05555 r30 2.05815 0.00000 0.00000 -0.00004 -0.00003 2.05811 r31 2.04903 0.00001 -0.00001 0.00011 0.00010 2.04913 r32 2.05441 -0.00001 0.00000 -0.00006 -0.00005 2.05436 r33 2.05750 0.00000 0.00000 -0.00005 -0.00005 2.05745 r34 2.05677 0.00000 0.00000 -0.00005 -0.00004 2.05672 r35 2.05348 0.00001 -0.00001 0.00020 0.00019 2.05367 r36 2.05688 0.00000 0.00000 0.00000 0.00000 2.05687 r37 2.05135 -0.00003 0.00003 -0.00060 -0.00057 2.05077 r38 2.05437 0.00008 -0.00002 0.00068 0.00066 2.05502 r39 2.03635 0.00001 -0.00001 -0.00001 -0.00002 2.03634 r40 2.03960 0.00000 0.00000 -0.00021 -0.00022 2.03939 r41 2.03937 -0.00001 0.00001 0.00022 0.00023 2.03960 a1 2.11795 -0.00021 0.00000 -0.00007 -0.00006 2.11788 a2 2.08266 -0.00010 0.00000 0.00008 0.00008 2.08274 a3 2.12218 0.00003 0.00000 -0.00003 -0.00002 2.12215 a4 2.11791 -0.00019 0.00001 -0.00008 -0.00007 2.11783 a5 2.11134 -0.00019 0.00000 0.00007 0.00007 2.11141 a6 1.99769 -0.00070 -0.00006 -0.00031 -0.00037 1.99732 a7 2.00773 -0.00061 0.00002 -0.00146 -0.00144 2.00629 a8 1.86594 -0.00005 0.00000 -0.00034 -0.00034 1.86560 a9 1.94423 0.00005 -0.00003 0.00132 0.00129 1.94552 a10 2.01559 -0.00037 0.00002 -0.00018 -0.00016 2.01543 a11 1.93724 -0.00005 0.00001 -0.00034 -0.00033 1.93691 a12 1.88688 -0.00002 0.00003 -0.00052 -0.00049 1.88639 a13 1.95169 -0.00038 -0.00007 0.00019 0.00012 1.95181 a14 2.11304 -0.00009 0.00006 0.00050 0.00056 2.11360 a15 2.06299 0.00006 -0.00001 0.00022 0.00021 2.06320 a16 2.12462 0.00001 -0.00001 0.00000 -0.00001 2.12461 a17 2.03714 0.00001 -0.00001 -0.00013 -0.00014 2.03700 a18 2.05183 0.00002 -0.00001 0.00029 0.00028 2.05211 a19 1.85883 0.00009 0.00007 -0.00011 -0.00004 1.85879 a20 1.85882 0.00003 0.00001 0.00040 0.00041 1.85922 a21 1.99104 -0.00009 -0.00004 -0.00047 -0.00052 1.99052 a22 1.98422 0.00003 0.00003 0.00023 0.00026 1.98448 a23 1.90655 0.00003 0.00001 0.00037 0.00038 1.90693 a24 1.93667 0.00002 0.00000 0.00071 0.00071 1.93739 a25 1.99546 -0.00005 -0.00001 -0.00107 -0.00108 1.99438 a26 1.89425 -0.00002 -0.00002 -0.00028 -0.00030 1.89394 a27 2.00074 0.00005 0.00002 0.00057 0.00059 2.00133 a28 1.94617 0.00003 0.00001 -0.00026 -0.00025 1.94592 a29 1.88188 -0.00001 -0.00001 0.00031 0.00030 1.88218 a30 2.00079 0.00001 0.00002 -0.00015 -0.00013 2.00066 a31 1.95402 0.00000 0.00000 -0.00019 -0.00019 1.95383 a32 1.91714 0.00000 0.00001 0.00019 0.00020 1.91733 a33 1.92862 0.00002 -0.00009 0.00138 0.00129 1.92992 a34 2.00217 -0.00002 0.00008 -0.00174 -0.00166 2.00051 a35 1.93696 -0.00007 0.00001 0.00022 0.00024 1.93719 a36 1.99115 -0.00003 -0.00005 0.00069 0.00064 1.99178 a37 1.91847 0.00001 0.00004 -0.00108 -0.00104 1.91743 a38 1.89870 0.00001 -0.00001 0.00001 0.00000 1.89871 a39 1.90336 0.00001 -0.00001 -0.00033 -0.00034 1.90302 a40 1.90273 -0.00001 0.00001 0.00031 0.00033 1.90306 d1 -0.00675 -0.00010 -0.00002 -0.00028 -0.00030 -0.00705 d2 0.00115 -0.00003 -0.00001 0.00058 0.00057 0.00172 d3 0.01719 -0.00010 0.00004 -0.00054 -0.00050 0.01669 d4 3.17870 -0.00003 0.00010 -0.00040 -0.00030 3.17840 d6 5.80302 0.00021 0.00013 0.00011 0.00024 5.80326 d7 3.75025 -0.00005 0.00004 0.00024 0.00028 3.75053 d8 1.61082 0.00005 0.00006 0.00008 0.00014 1.61096 d10 3.15484 0.00011 -0.00009 0.00436 0.00427 3.15911 d11 1.13208 0.00007 -0.00002 0.00276 0.00274 1.13482 d12 5.30431 0.00014 -0.00010 0.00405 0.00395 5.30826 d13 3.13199 0.00005 0.00014 0.00750 0.00764 3.13964 d14 3.12752 0.00002 -0.00001 0.00055 0.00054 3.12806 d15 3.15376 0.00001 0.00002 -0.00039 -0.00038 3.15338 d16 3.14220 -0.00001 -0.00002 0.00041 0.00039 3.14259 d17 3.13928 0.00001 -0.00003 -0.00011 -0.00014 3.13915 d18 5.20437 0.00005 0.00011 0.00003 0.00014 5.20451 d19 3.09845 -0.00002 -0.00003 -0.00131 -0.00134 3.09711 d20 1.04639 -0.00006 -0.00003 -0.00096 -0.00100 1.04539 d21 5.13684 0.00009 -0.00002 -0.00040 -0.00042 5.13642 d22 3.13343 -0.00002 0.00001 -0.00924 -0.00924 3.12420 d23 1.07856 -0.00003 -0.00001 -0.00998 -0.00999 1.06858 d24 5.23151 0.00002 0.00000 -0.00963 -0.00962 5.22189 d25 3.10057 0.00000 -0.00013 -0.00190 -0.00203 3.09854 d26 1.01212 -0.00003 -0.00012 -0.00232 -0.00243 1.00968 d27 5.15214 -0.00002 -0.00013 -0.00256 -0.00269 5.14944 d28 3.24439 0.00000 -0.00005 0.00045 0.00040 3.24480 d29 1.16517 -0.00003 -0.00005 0.00019 0.00014 1.16531 d30 5.29142 0.00000 -0.00006 0.00056 0.00050 5.29192 d31 3.13508 -0.00001 0.00076 -0.00956 -0.00881 3.12627 d32 1.07817 0.00001 0.00082 -0.01074 -0.00992 1.06825 d33 5.24335 -0.00003 0.00086 -0.01109 -0.01023 5.23312 d34 2.04481 0.00001 0.00068 -0.02029 -0.01961 2.02520 d35 -0.08694 -0.00004 0.00069 -0.02118 -0.02049 -0.10743 d36 4.09998 0.00004 0.00075 -0.02152 -0.02077 4.07921 d37 0.04361 0.00000 -0.00307 -0.07901 -0.08207 -0.03846 d38 4.23873 -0.00003 -0.00299 -0.07693 -0.07992 4.15881 d39 2.12902 0.00001 -0.00302 -0.07703 -0.08005 2.04897 d5 7.16988 -0.00025 0.00024 -0.00279 -0.00256 7.16733 d9 3.14159 0.02429 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000698 0.002500 YES RMS Force 0.000116 0.001667 YES Maximum Displacement 0.082072 0.010000 NO RMS Displacement 0.013376 0.006667 NO Predicted change in Energy=-9.950582D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.363421( 1) 3 3 N 2 1.343870( 2) 1 121.346( 42) 4 4 C 3 1.343433( 3) 2 119.332( 43) 1 -0.404( 82) 0 5 5 C 4 1.364382( 4) 3 121.590( 44) 2 0.099( 83) 0 6 6 C 1 1.404506( 5) 2 121.343( 45) 3 0.956( 84) 0 7 7 C 6 1.519043( 6) 1 120.975( 46) 2 182.109( 85) 0 8 8 Si 7 1.970314( 7) 6 114.438( 47) 1 410.658( 86) 0 9 9 C 8 1.890402( 8) 7 114.952( 48) 6 332.502( 87) 0 10 10 C 8 1.880783( 9) 7 106.891( 49) 6 214.889( 88) 0 11 11 C 8 1.882396( 10) 7 111.470( 50) 6 92.301( 89) 0 12 12 Si 7 1.941504( 11) 6 115.476( 51) 1 180.000( 90) 0 13 13 C 12 1.881042( 12) 7 110.977( 52) 6 181.004( 91) 0 14 14 C 12 1.889770( 13) 7 108.082( 53) 6 65.020( 92) 0 15 15 C 12 1.894649( 14) 7 111.830( 54) 6 304.141( 93) 0 16 16 C 3 1.495420( 15) 2 121.100( 55) 1 179.888( 94) 0 17 17 H 1 1.064925( 16) 2 118.213( 56) 3 179.225( 95) 0 18 18 H 2 1.068553( 17) 1 121.731( 57) 6 180.676( 96) 0 19 19 H 4 1.069627( 18) 3 116.711( 58) 2 180.057( 97) 0 20 20 H 5 1.064314( 19) 4 117.577( 59) 3 179.860( 98) 0 21 21 H 7 1.095036( 20) 6 106.501( 60) 1 298.196( 99) 0 22 22 H 9 1.089368( 21) 8 106.526( 61) 7 177.451(100) 0 23 23 H 9 1.085804( 22) 8 114.049( 62) 7 59.897(101) 0 24 24 H 9 1.087050( 23) 8 113.702( 63) 7 294.295(102) 0 25 25 H 10 1.088568( 24) 8 109.259( 64) 7 179.003(103) 0 26 26 H 10 1.088815( 25) 8 111.004( 65) 7 61.225(104) 0 27 27 H 10 1.083349( 26) 8 114.270( 66) 7 299.192(105) 0 28 28 H 11 1.088688( 27) 8 108.515( 67) 7 177.533(106) 0 29 29 H 11 1.083840( 28) 8 114.668( 68) 7 57.851(107) 0 30 30 H 11 1.087749( 29) 8 111.493( 69) 7 295.041(108) 0 31 31 H 13 1.089105( 30) 12 107.841( 70) 7 185.913(109) 0 32 32 H 13 1.084354( 31) 12 114.629( 71) 7 66.767(110) 0 33 33 H 13 1.087119( 32) 12 111.946( 72) 7 303.205(111) 0 34 34 H 14 1.088755( 33) 12 109.855( 73) 7 179.122(112) 0 35 35 H 14 1.088371( 34) 12 110.576( 74) 7 61.206(113) 0 36 36 H 14 1.086758( 35) 12 114.621( 75) 7 299.836(114) 0 37 37 H 15 1.088451( 36) 12 110.993( 76) 7 116.036(115) 0 38 38 H 15 1.085223( 37) 12 114.121( 77) 7 -6.156(116) 0 39 39 H 15 1.087472( 38) 12 109.860( 78) 7 233.721(117) 0 40 40 H 16 1.077583( 39) 3 108.788( 79) 2 -2.204(118) 0 41 41 H 16 1.079196( 40) 3 109.035( 80) 2 238.282(119) 0 42 42 H 16 1.079309( 41) 3 109.037( 81) 2 117.397(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.363421 3 7 0 1.147722 0.000000 2.062506 4 6 0 2.319024 -0.008258 1.404633 5 6 0 2.373024 -0.014661 0.041335 6 6 0 1.199378 -0.020014 -0.730568 7 6 0 1.190878 0.028061 -2.248827 8 14 0 0.099560 1.480052 -3.012296 9 6 0 -1.345037 2.044700 -1.931589 10 6 0 -0.659586 0.816242 -4.599873 11 6 0 1.127743 3.026853 -3.318337 12 14 0 2.937779 -0.007937 -3.095278 13 6 0 2.781044 0.087389 -4.967353 14 6 0 3.737155 -1.678652 -2.719862 15 6 0 4.053114 1.389695 -2.468901 16 6 0 1.141313 0.002505 3.557910 17 1 0 -0.938325 -0.012697 -0.503438 18 1 0 -0.908821 0.004447 1.925409 19 1 0 3.206128 -0.008867 2.002251 20 1 0 3.335179 -0.018751 -0.413644 21 1 0 0.660239 -0.868723 -2.585435 22 1 0 -1.820726 2.871661 -2.457496 23 1 0 -1.048083 2.421495 -0.957518 24 1 0 -2.111746 1.286157 -1.795765 25 1 0 -1.287520 1.585153 -5.046476 26 1 0 -1.300390 -0.040476 -4.397581 27 1 0 0.064189 0.516817 -5.348297 28 1 0 0.490629 3.779934 -3.778984 29 1 0 1.977311 2.882557 -3.975697 30 1 0 1.496749 3.450828 -2.387060 31 1 0 3.775255 -0.042798 -5.392496 32 1 0 2.395620 1.029475 -5.341177 33 1 0 2.160795 -0.712291 -5.364382 34 1 0 4.714886 -1.735971 -3.195410 35 1 0 3.136687 -2.490059 -3.126812 36 1 0 3.882129 -1.883820 -1.662540 37 1 0 4.920127 0.991594 -1.944945 38 1 0 3.555813 2.090907 -1.806555 39 1 0 4.434275 1.963476 -3.310379 40 1 0 0.120463 0.043345 3.900523 41 1 0 1.677025 0.870372 3.910735 42 1 0 1.608363 -0.903221 3.913482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363421 0.000000 3 N 2.360338 1.343870 0.000000 4 C 2.711260 2.319404 1.343433 0.000000 5 C 2.373430 2.716500 2.363623 1.364382 0.000000 6 C 1.404506 2.413234 2.793623 2.410981 1.404745 7 C 2.544838 3.803592 4.311640 3.823846 2.577622 8 Si 3.357737 4.620321 5.389138 5.162397 4.089923 9 C 3.117845 4.104511 5.132976 5.363800 4.685870 10 C 4.718064 6.054930 6.951252 6.753221 5.606062 11 C 4.630875 5.687926 6.173792 5.739119 4.699886 12 Si 4.267476 5.339532 5.459588 4.542252 3.187057 13 C 5.693544 6.915240 7.217638 6.389430 5.026316 14 C 4.917505 5.784238 5.691580 4.670415 3.500561 15 C 4.945145 5.748537 5.559334 4.468289 3.331096 16 C 3.736486 2.473537 1.495420 2.454327 3.726085 17 H 1.064925 2.089444 3.306935 3.775059 3.355863 18 H 2.129126 1.068553 2.061112 3.269610 3.784258 19 H 3.779992 3.269165 2.059307 1.069627 2.130560 20 H 3.360785 3.779118 3.304034 2.082982 1.064314 21 H 2.806255 4.096835 4.753490 4.405974 3.250073 22 H 4.195327 5.114772 6.122788 6.351968 5.671204 23 H 2.806948 3.514096 4.450364 4.777119 4.317006 24 H 3.055887 4.011749 5.211965 5.616919 5.017990 25 H 5.444018 6.727347 7.679892 7.560616 6.468757 26 H 4.585997 5.906081 6.908517 6.838631 5.761824 27 H 5.373593 6.731892 7.507406 7.138771 5.887387 28 H 5.367433 6.401011 6.988753 6.675575 5.704139 29 H 5.293870 6.381620 6.742199 6.117313 4.968602 30 H 4.454944 5.311740 5.641690 5.197917 4.321409 31 H 6.582811 7.739302 7.904607 6.951458 5.611912 32 H 5.943651 7.193779 7.578363 6.825592 5.482898 33 H 5.826919 7.102093 7.529431 6.807368 5.454677 34 H 5.954359 6.784297 6.586648 5.466767 4.350143 35 H 5.080960 6.016759 6.089778 5.230861 4.092423 36 H 4.624256 5.270308 4.990163 3.920278 2.945223 37 H 5.382724 6.011339 5.592313 4.357191 3.383133 38 H 4.503258 5.202350 5.014023 4.030864 3.040905 39 H 5.871682 6.735165 6.597315 5.531127 4.404063 40 H 3.902624 2.540331 2.106050 3.326530 4.468863 41 H 4.343248 3.171556 2.110369 2.732160 4.029883 42 H 4.326429 3.147293 2.110477 2.756868 4.045710 6 7 8 9 10 6 C 0.000000 7 C 1.519043 0.000000 8 Si 2.943821 1.970314 0.000000 9 C 3.489920 3.255509 1.890402 0.000000 10 C 4.373395 3.094004 1.880783 3.016404 0.000000 11 C 3.998134 3.184430 1.882396 3.000390 3.118282 12 Si 2.934968 1.941504 3.205695 4.889785 3.985487 13 C 4.523666 3.150006 3.598904 5.483747 3.536129 14 C 3.626112 3.101334 4.826492 6.349284 5.393540 15 C 3.626691 3.177243 3.991745 5.464226 5.203790 16 C 4.288931 5.807005 6.814397 6.362947 8.393737 17 H 2.149748 2.753461 3.098367 2.537305 4.188748 18 H 3.391064 4.672637 5.251207 4.385129 6.580306 19 H 3.390496 4.704705 6.083857 6.356519 7.694971 20 H 2.159187 2.822785 4.412328 5.335393 5.846355 21 H 2.109860 1.095036 2.452206 3.596760 2.939218 22 H 4.523836 4.147212 2.435545 1.089368 3.187910 23 H 3.326192 3.522634 2.534860 1.085804 3.999314 24 H 3.715409 3.563060 2.531288 1.087050 3.192586 25 H 5.233382 4.048930 2.464330 3.149129 1.088568 26 H 4.438045 3.290632 2.488148 3.229717 1.088815 27 H 4.785422 3.333921 2.527048 3.999280 1.083349 28 H 4.922882 4.111968 2.455647 3.129469 3.283340 29 H 4.422777 3.427639 2.533991 3.989785 3.407709 30 H 3.857349 3.439187 2.495400 3.203186 4.060464 31 H 5.326278 4.070219 4.636286 6.523260 4.586286 32 H 4.877514 3.466535 3.301302 5.162218 3.151077 33 H 4.782865 3.345974 3.819340 5.628137 3.297793 34 H 4.623716 4.052957 5.628282 7.253508 6.113203 35 H 3.949212 3.301205 4.999903 6.486790 5.245305 36 H 3.396984 3.352887 5.238826 6.544381 6.045282 37 H 4.042528 3.863682 4.961420 6.353069 6.181633 38 H 3.341634 3.169204 3.711150 4.902662 5.215072 39 H 4.588488 3.923309 4.371762 5.942063 5.378323 40 H 4.755531 6.241837 7.060570 6.337716 8.571031 41 H 4.750013 6.235866 7.126603 6.681666 8.825708 42 H 4.744947 6.246249 7.478161 7.181760 8.976489 11 12 13 14 15 11 C 0.000000 12 Si 3.540612 0.000000 13 C 3.754078 1.881042 0.000000 14 C 5.413777 1.889770 3.014011 0.000000 15 C 3.458268 1.894649 3.091347 3.094764 0.000000 16 C 7.511967 6.891466 8.681938 6.998223 6.835593 17 H 4.629380 4.662814 5.811219 5.435813 5.544746 18 H 6.385876 6.324854 7.818706 6.782070 6.771238 19 H 6.468688 5.104587 6.983218 5.036718 4.760730 20 H 4.752444 2.710941 4.588529 2.869756 2.592920 21 H 3.991393 2.487586 3.329490 3.184568 4.077455 22 H 3.075484 5.598412 5.935305 7.187784 6.057916 23 H 3.267131 5.134126 6.015733 6.543361 5.419511 24 H 3.980269 5.372254 5.952765 6.622212 6.202365 25 H 3.301282 4.919173 4.336217 6.427513 5.933336 26 H 4.058215 4.433861 4.122996 5.556548 5.867299 27 H 3.398848 3.689035 2.776838 5.021896 4.996435 28 H 1.088688 4.561136 4.504787 6.438776 4.485628 29 H 1.083840 3.170582 3.072838 5.047653 2.967832 30 H 1.087749 3.813292 4.429453 5.607294 3.284809 31 H 4.553483 2.445362 1.089105 3.133758 3.267515 32 H 3.112702 2.532632 1.084354 4.000620 3.335718 33 H 4.385737 2.499730 1.087119 3.226801 4.047595 34 H 5.963824 2.480773 3.194396 1.088755 3.276514 35 H 5.874424 2.490279 3.187054 1.088371 4.040443 36 H 5.868817 2.542336 4.002480 1.086758 3.375700 37 H 4.517816 2.500406 3.811589 3.021611 1.088451 38 H 3.009485 2.539275 3.821648 3.882859 1.085223 39 H 3.473325 2.484399 2.999739 3.754968 1.087472 40 H 7.875778 7.541958 9.258502 7.737910 7.605785 41 H 7.563835 7.172526 8.980666 7.396383 6.827535 42 H 8.244737 7.189687 9.012532 7.009587 7.208958 16 17 18 19 20 16 C 0.000000 17 H 4.562858 0.000000 18 H 2.620708 2.429087 0.000000 19 H 2.585279 4.843034 4.115687 0.000000 20 H 4.537262 4.274452 4.845951 2.419359 0.000000 21 H 6.223436 2.760959 4.855109 5.316743 3.548864 22 H 7.293205 3.593953 5.316234 7.311364 6.254213 23 H 5.570822 2.478614 3.764676 5.724089 5.046146 24 H 6.394685 2.175787 4.115452 6.661966 5.769059 25 H 9.079618 4.828484 7.158857 8.509895 6.738323 26 H 8.321875 3.911037 6.335262 7.827358 6.112342 27 H 8.985836 4.975749 7.356363 8.011159 5.944494 28 H 8.277824 5.211062 6.982325 7.426414 5.817817 29 H 8.108565 5.379593 7.171912 6.753234 4.790576 30 H 6.881856 4.633965 6.021769 5.844443 4.394562 31 H 9.330031 6.791291 8.688759 7.416693 4.998321 32 H 9.045536 5.966996 8.048186 7.460631 5.124660 33 H 9.008750 5.807129 7.942122 7.473606 5.135171 34 H 7.835819 6.494242 7.802431 5.681102 3.548332 35 H 7.408098 5.442897 6.936399 5.698107 3.675329 36 H 6.190589 5.299188 6.276315 4.171704 2.310276 37 H 6.748270 6.116208 7.066168 4.418039 2.424405 38 H 6.242493 5.130355 6.181733 4.363293 2.537625 39 H 7.865266 6.375658 7.733043 5.798493 3.678086 40 H 1.077583 4.529796 2.227558 3.623188 5.380548 41 H 1.079196 5.206226 3.373120 2.598755 4.715958 42 H 1.079309 5.175697 3.333543 2.646796 4.742173 21 22 23 24 25 21 H 0.000000 22 H 4.490215 0.000000 23 H 4.048952 1.746299 0.000000 24 H 3.598748 1.742528 1.767210 0.000000 25 H 3.983968 2.939767 4.180475 3.366878 0.000000 26 H 2.795341 3.537686 4.237805 3.031122 1.750400 27 H 3.147762 4.177909 4.913643 4.236397 1.749159 28 H 4.802430 2.813121 3.489077 4.113932 3.096031 29 H 4.211842 4.090249 4.298254 4.901121 3.672731 30 H 4.404274 3.368388 3.095042 4.249314 4.278480 31 H 4.273766 6.958685 7.000454 7.025623 5.329320 32 H 3.769459 5.430179 5.745718 5.740399 3.736462 33 H 3.162070 6.094851 6.287922 5.914679 4.155742 34 H 4.190985 8.030505 7.450134 7.595733 7.105293 35 H 3.009089 7.332937 6.807459 6.601329 6.313958 36 H 3.501819 7.467872 6.583296 6.781817 7.085906 37 H 4.692297 7.016869 6.216040 7.039620 6.964674 38 H 4.213124 5.471788 4.693187 5.724418 5.848996 39 H 4.773913 6.377872 5.983476 6.753015 5.991336 40 H 6.571977 7.224403 5.533685 6.242999 9.187404 41 H 6.801362 7.536165 5.790689 6.862347 9.462086 42 H 6.567804 8.160745 6.468160 7.157380 9.739558 26 27 28 29 30 26 H 0.000000 27 H 1.753999 0.000000 28 H 4.264498 3.645892 0.000000 29 H 4.411965 3.337783 1.747628 0.000000 30 H 4.904629 4.407900 1.748726 1.754320 0.000000 31 H 5.172237 3.753283 5.292019 3.714515 5.140979 32 H 3.961775 2.387141 3.692487 2.339537 3.923994 33 H 3.655932 2.430375 5.048071 3.858114 5.161101 34 H 6.364233 5.598121 6.972095 5.425307 6.157331 35 H 5.225223 4.839064 6.836648 5.561453 6.207316 36 H 6.143034 5.824477 6.932511 5.630042 5.888416 37 H 6.765753 5.948811 5.546079 4.044732 4.238256 38 H 5.902450 5.216621 4.017293 2.797061 2.534978 39 H 6.171241 5.034241 4.367088 2.706294 3.419619 40 H 8.419286 9.261103 8.548331 8.575771 7.282775 41 H 8.872584 9.405100 8.306917 8.144622 6.808338 42 H 8.847539 9.496396 9.074983 8.758275 7.659441 31 32 33 34 35 31 H 0.000000 32 H 1.748084 0.000000 33 H 1.747997 1.757677 0.000000 34 H 2.928639 4.198929 3.503675 0.000000 35 H 3.395612 4.223709 3.019858 1.750448 0.000000 36 H 4.160932 4.922334 4.247246 1.750724 1.751372 37 H 3.777076 4.231898 4.712715 3.007557 4.086487 38 H 4.178496 3.868623 4.739422 4.232891 4.785812 39 H 2.965578 3.025328 4.067845 3.711855 4.642349 40 H 9.986247 9.568585 9.516954 8.638690 8.056003 41 H 9.580530 9.281140 9.421605 8.155913 7.934114 42 H 9.593590 9.487034 9.296257 7.802583 7.376962 36 37 38 39 40 36 H 0.000000 37 H 3.070048 0.000000 38 H 3.990699 1.757553 0.000000 39 H 4.221602 1.744998 1.746260 0.000000 40 H 6.986542 7.622693 6.968851 8.619338 0.000000 41 H 6.596169 6.694878 6.140598 7.806522 1.762658 42 H 6.101115 6.991371 6.743603 8.269698 1.763520 41 42 41 H 0.000000 42 H 1.774924 0.000000 Interatomic angles: C1-C2-N3=121.3459 C2-N3-C4=119.3324 N3-C4-C5=121.5904 C2-C1-C6=121.343 C1-C6-C7=120.9749 C6-C7-Si8=114.438 C7-Si8-C9=114.952 C7-Si8-C10=106.8907 C9-Si8-C10=106.2324 C7-Si8-C11=111.4701 C9-Si8-C11=105.3612 C10-Si8-C11=111.9164 C6-C7-Si12=115.4758 Si8-C7-Si12=110.0653 C7-Si12-C13=110.9767 C7-Si12-C14=108.0825 C13-Si12-C14=106.1265 C7-Si12-C15=111.8303 C13-Si12-C15=109.9192 C14-Si12-C15=109.7233 C2-N3-C16=121.1003 C4-N3-C16=119.5667 C2-C1-H17=118.2126 C6-C1-H17=120.4216 C1-C2-H18=121.7311 N3-C2-H18=116.9224 N3-C4-H19=116.7115 C5-C4-H19=121.6982 C4-C5-H20=117.5772 C6-C7-H21=106.5008 Si8-C7-H21=102.4742 Si12-C7-H21=106.6673 Si8-C9-H22=106.5257 Si8-C9-H23=114.0487 H22-C9-H23=106.8028 Si8-C9-H24=113.7023 H22-C9-H24=106.3825 H23-C9-H24=108.8417 Si8-C10-H25=109.259 Si8-C10-H26=111.004 H25-C10-H26=107.0085 Si8-C10-H27=114.2695 H25-C10-H27=107.2884 H26-C10-H27=107.7024 Si8-C11-H28=108.5149 Si8-C11-H29=114.6677 H28-C11-H29=107.1087 Si8-C11-H30=111.4929 H28-C11-H30=106.9276 H29-C11-H30=107.7729 Si12-C13-H31=107.8411 Si12-C13-H32=114.6293 H31-C13-H32=107.0826 Si12-C13-H33=111.946 H31-C13-H33=106.8782 H32-C13-H33=108.0825 Si12-C14-H34=109.855 Si12-C14-H35=110.5761 H34-C14-H35=107.031 Si12-C14-H36=114.6207 H34-C14-H36=107.1704 H35-C14-H36=107.2554 Si12-C15-H37=110.9931 Si12-C15-H38=114.1208 H37-C15-H38=107.9116 Si12-C15-H39=109.8605 H37-C15-H39=106.6349 H38-C15-H39=106.9755 N3-C16-H40=108.7879 N3-C16-H41=109.0352 H40-C16-H41=109.6236 N3-C16-H42=109.0371 H40-C16-H42=109.6946 H41-C16-H42=110.6299 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.757184 1.031438 -0.781947 2 6 0 -3.102001 1.000251 -0.559665 3 7 0 -3.689919 -0.058523 0.022861 4 6 0 -2.938452 -1.111127 0.386366 5 6 0 -1.589862 -1.131677 0.180397 6 6 0 -0.933159 -0.049915 -0.429391 7 6 0 0.570303 0.012588 -0.637207 8 14 0 1.428241 1.627229 0.096971 9 6 0 0.312730 3.150544 0.190578 10 6 0 2.834805 2.076397 -1.068005 11 6 0 2.035828 1.345242 1.856158 12 14 0 1.554894 -1.570243 -0.094376 13 6 0 3.400777 -1.345256 -0.377951 14 6 0 1.023508 -3.001991 -1.207460 15 6 0 1.229799 -2.014961 1.718421 16 6 0 -5.165139 -0.085861 0.266294 17 1 0 -1.345464 1.890189 -1.258495 18 1 0 -3.736179 1.814976 -0.835068 19 1 0 -3.449448 -1.931045 0.845406 20 1 0 -1.056462 -1.997159 0.495342 21 1 0 0.730868 0.128352 -1.714203 22 1 0 0.904112 3.939704 0.653415 23 1 0 -0.569461 3.015625 0.809050 24 1 0 0.005592 3.527648 -0.781603 25 1 0 3.326428 2.977855 -0.706533 26 1 0 2.459629 2.296638 -2.066130 27 1 0 3.595550 1.311025 -1.163488 28 1 0 2.538293 2.248759 2.197373 29 1 0 2.739419 0.528201 1.966212 30 1 0 1.208775 1.165518 2.539445 31 1 0 3.890086 -2.293141 -0.158315 32 1 0 3.866122 -0.593567 0.249935 33 1 0 3.626480 -1.106190 -1.414162 34 1 0 1.571189 -3.903356 -0.937320 35 1 0 1.259121 -2.785562 -2.247748 36 1 0 -0.035025 -3.243472 -1.160178 37 1 0 0.734513 -2.980739 1.800224 38 1 0 0.629776 -1.285797 2.253211 39 1 0 2.173181 -2.102694 2.252207 40 1 0 -5.587803 0.850848 -0.057922 41 1 0 -5.345263 -0.218667 1.322032 42 1 0 -5.600207 -0.896130 -0.298585 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5694944 0.3043368 0.2322414 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1425.0830357093 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.66168509 A.U. after 10 cycles Convg = 0.3265D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000435088 -0.010553660 -0.000258650 2 6 -0.000033989 -0.000026056 -0.000020890 3 7 0.000239243 -0.000021815 0.000005896 4 6 -0.000041143 0.000019713 0.000014843 5 6 -0.000017012 -0.000001859 -0.000020038 6 6 0.000477454 0.011650004 0.000342165 7 6 0.000157833 0.006210781 0.000172122 8 14 0.000025322 -0.000013854 0.000001237 9 6 -0.000007007 0.000085278 -0.000013221 10 6 0.000014431 0.000013932 -0.000001412 11 6 0.000050159 -0.000031841 0.000037030 12 14 -0.000330322 -0.007283576 -0.000266274 13 6 -0.000023656 -0.000030671 -0.000001803 14 6 0.000012880 0.000023294 0.000009975 15 6 0.000137757 -0.000042798 -0.000170872 16 6 -0.000137632 0.000016975 -0.000003848 17 1 0.000044784 -0.000063964 0.000054630 18 1 -0.000013101 0.000001682 0.000027128 19 1 -0.000010450 -0.000002073 -0.000027059 20 1 -0.000024202 0.000019288 0.000044077 21 1 0.000057098 -0.000041158 -0.000007580 22 1 -0.000024687 -0.000026359 -0.000010422 23 1 0.000039815 0.000000251 0.000001911 24 1 -0.000016193 0.000026770 -0.000019415 25 1 0.000005980 0.000001057 -0.000001251 26 1 -0.000007187 -0.000002264 0.000002857 27 1 -0.000004514 0.000003050 -0.000001184 28 1 0.000017415 -0.000004174 -0.000024545 29 1 0.000023705 -0.000017212 0.000028568 30 1 0.000027607 0.000014534 0.000024304 31 1 0.000004414 0.000007131 0.000003508 32 1 0.000002198 -0.000035675 0.000012952 33 1 0.000011400 -0.000008761 -0.000026738 34 1 0.000007481 0.000003917 -0.000007343 35 1 0.000001483 0.000009980 -0.000013293 36 1 -0.000010878 -0.000040983 -0.000043337 37 1 0.000020066 0.000025486 -0.000005621 38 1 -0.000150281 0.000114202 0.000066751 39 1 -0.000085250 -0.000001501 0.000096112 40 1 -0.000028470 -0.000003046 0.000013760 41 1 0.000016601 -0.000016473 0.000000766 42 1 0.000005938 0.000022447 -0.000015793 ------------------------------------------------------------------- Cartesian Forces: Max 0.011650004 RMS 0.001642212 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000019( 1) 3 N 2 0.000009( 2) 1 0.000226( 42) 4 C 3 -0.000087( 3) 2 -0.000167( 43) 1 0.000148( 82) 0 5 C 4 -0.000026( 4) 3 -0.000045( 44) 2 0.000035( 83) 0 6 C 1 0.000124( 5) 2 0.000254( 45) 3 0.000290( 84) 0 7 C 6 0.000124( 6) 1 0.000017( 46) 2 0.000191( 85) 0 8 Si 7 -0.000053( 7) 6 0.000313( 47) 1 0.001239( 86) 0 9 C 8 0.000008( 8) 7 0.000303( 48) 6 0.000177( 87) 0 10 C 8 -0.000008( 9) 7 0.000045( 49) 6 -0.000035( 88) 0 11 C 8 0.000023( 10) 7 -0.000551( 50) 6 -0.000078( 89) 0 12 Si 7 -0.000077( 11) 6 0.000589( 51) 1 0.023358( 90) 0 13 C 12 0.000009( 12) 7 0.000031( 52) 6 -0.000222( 91) 0 14 C 12 -0.000003( 13) 7 0.000162( 53) 6 0.000267( 92) 0 15 C 12 0.000020( 14) 7 -0.000484( 54) 6 -0.000390( 93) 0 16 C 3 -0.000004( 15) 2 -0.000369( 55) 1 -0.000028( 94) 0 17 H 1 -0.000065( 16) 2 -0.000055( 56) 3 -0.000114( 95) 0 18 H 2 0.000025( 17) 1 0.000033( 57) 6 -0.000003( 96) 0 19 H 4 -0.000024( 18) 3 0.000034( 58) 2 0.000004( 97) 0 20 H 5 -0.000041( 19) 4 -0.000059( 59) 3 -0.000034( 98) 0 21 H 7 0.000008( 20) 6 0.000008( 60) 1 -0.000139( 99) 0 22 H 9 -0.000004( 21) 8 0.000013( 61) 7 0.000073( 100) 0 23 H 9 0.000013( 22) 8 -0.000077( 62) 7 0.000005( 101) 0 24 H 9 -0.000010( 23) 8 0.000030( 63) 7 -0.000061( 102) 0 25 H 10 -0.000002( 24) 8 -0.000002( 64) 7 0.000011( 103) 0 26 H 10 0.000007( 25) 8 -0.000002( 65) 7 0.000009( 104) 0 27 H 10 -0.000003( 26) 8 0.000007( 66) 7 -0.000006( 105) 0 28 H 11 -0.000003( 27) 8 0.000024( 67) 7 -0.000055( 106) 0 29 H 11 0.000004( 28) 8 -0.000016( 68) 7 -0.000074( 107) 0 30 H 11 0.000036( 29) 8 0.000022( 69) 7 0.000025( 108) 0 31 H 13 0.000002( 30) 12 -0.000009( 70) 7 -0.000015( 109) 0 32 H 13 -0.000036( 31) 12 0.000001( 71) 7 -0.000021( 110) 0 33 H 13 0.000010( 32) 12 0.000048( 72) 7 -0.000032( 111) 0 34 H 14 0.000010( 33) 12 -0.000011( 73) 7 -0.000003( 112) 0 35 H 14 -0.000003( 34) 12 -0.000021( 74) 7 0.000024( 113) 0 36 H 14 -0.000036( 35) 12 0.000086( 75) 7 0.000047( 114) 0 37 H 15 0.000004( 36) 12 0.000060( 76) 7 0.000028( 115) 0 38 H 15 0.000183( 37) 12 -0.000128( 77) 7 -0.000094( 116) 0 39 H 15 -0.000105( 38) 12 0.000035( 78) 7 0.000139( 117) 0 40 H 16 0.000031( 39) 3 0.000008( 79) 2 0.000008( 118) 0 41 H 16 -0.000005( 40) 3 0.000005( 80) 2 -0.000044( 119) 0 42 H 16 -0.000021( 41) 3 -0.000019( 81) 2 0.000030( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.023357705 RMS 0.002139322 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 24 out of a maximum of 130 on scan point 8 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 16 17 18 20 19 22 21 24 23 Trust test=-1.82D-01 RLast= 1.47D-01 DXMaxT set to 7.07D-02 Eigenvalues --- 0.00036 0.00112 0.00183 0.00310 0.00563 Eigenvalues --- 0.00711 0.00981 0.02345 0.03593 0.04082 Eigenvalues --- 0.04908 0.06869 0.07568 0.07711 0.07775 Eigenvalues --- 0.07938 0.08003 0.08109 0.08179 0.08284 Eigenvalues --- 0.08454 0.08675 0.09053 0.09335 0.09639 Eigenvalues --- 0.09784 0.10585 0.13132 0.13256 0.15841 Eigenvalues --- 0.16753 0.17696 0.17832 0.18321 0.18604 Eigenvalues --- 0.18712 0.19322 0.19609 0.19884 0.20070 Eigenvalues --- 0.20522 0.20833 0.21253 0.21781 0.22288 Eigenvalues --- 0.23062 0.24300 0.26105 0.27478 0.28275 Eigenvalues --- 0.29933 0.30117 0.30224 0.30632 0.31091 Eigenvalues --- 0.31445 0.31526 0.31735 0.32305 0.32463 Eigenvalues --- 0.32607 0.32921 0.33146 0.33595 0.33742 Eigenvalues --- 0.33822 0.34111 0.34247 0.34533 0.35099 Eigenvalues --- 0.35137 0.35707 0.36234 0.36404 0.37625 Eigenvalues --- 0.37814 0.38332 0.38345 0.38363 0.38405 Eigenvalues --- 0.38441 0.38499 0.38521 0.38552 0.38587 Eigenvalues --- 0.38619 0.38757 0.38985 0.39183 0.39289 Eigenvalues --- 0.39454 0.39520 0.39879 0.40049 0.40560 Eigenvalues --- 0.40747 0.41143 0.41244 0.41312 0.41358 Eigenvalues --- 0.41618 0.43911 0.44711 0.46447 0.47271 Eigenvalues --- 0.48922 0.49537 0.50121 0.51850 0.56236 Eigenvalues --- 0.58120 0.60292 0.61848 0.76022 0.84107 Eigenvalues --- 0.96164 2.12195 3.47136 24.160151000.00000 RFO step: Lambda=-3.55011123D-06. Quartic linear search produced a step of -0.61626. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57649 0.00002 -0.00006 -0.00005 -0.00012 2.57638 r2 2.53955 0.00001 0.00007 0.00004 0.00012 2.53966 r3 2.53872 -0.00009 -0.00011 -0.00002 -0.00013 2.53859 r4 2.57831 -0.00003 0.00007 0.00000 0.00008 2.57839 r5 2.65413 0.00012 0.00013 0.00006 0.00019 2.65432 r6 2.87058 0.00012 0.00027 -0.00019 0.00007 2.87065 r7 3.72335 -0.00005 -0.00018 0.00008 -0.00010 3.72325 r8 3.57234 0.00001 0.00007 -0.00009 -0.00003 3.57232 r9 3.55416 -0.00001 -0.00006 -0.00005 -0.00011 3.55406 r10 3.55721 0.00002 -0.00001 0.00008 0.00007 3.55728 r11 3.66891 -0.00008 0.00013 -0.00030 -0.00017 3.66875 r12 3.55465 0.00001 0.00006 0.00006 0.00012 3.55478 r13 3.57115 0.00000 0.00006 -0.00007 -0.00001 3.57113 r14 3.58037 0.00002 0.00004 0.00017 0.00021 3.58058 r15 2.82593 0.00000 -0.00001 0.00000 -0.00002 2.82592 r16 2.01242 -0.00006 -0.00005 0.00002 -0.00004 2.01238 r17 2.01927 0.00003 0.00002 0.00000 0.00002 2.01930 r18 2.02130 -0.00002 -0.00002 0.00000 -0.00003 2.02127 r19 2.01126 -0.00004 -0.00003 0.00006 0.00002 2.01128 r20 2.06932 0.00001 -0.00001 -0.00013 -0.00013 2.06918 r21 2.05861 0.00000 0.00002 -0.00002 0.00000 2.05861 r22 2.05187 0.00001 -0.00004 0.00006 0.00002 2.05190 r23 2.05423 -0.00001 0.00004 -0.00007 -0.00003 2.05420 r24 2.05710 0.00000 0.00004 -0.00003 0.00001 2.05711 r25 2.05756 0.00001 0.00003 0.00001 0.00004 2.05760 r26 2.04723 0.00000 -0.00009 0.00008 -0.00001 2.04722 r27 2.05732 0.00000 -0.00002 0.00001 -0.00001 2.05732 r28 2.04816 0.00000 -0.00006 -0.00013 -0.00019 2.04797 r29 2.05555 0.00004 0.00005 0.00002 0.00007 2.05562 r30 2.05811 0.00000 0.00002 0.00001 0.00003 2.05815 r31 2.04913 -0.00004 -0.00006 -0.00009 -0.00016 2.04897 r32 2.05436 0.00001 0.00003 0.00008 0.00011 2.05447 r33 2.05745 0.00001 0.00003 0.00003 0.00005 2.05750 r34 2.05672 0.00000 0.00003 0.00000 0.00003 2.05675 r35 2.05367 -0.00004 -0.00012 -0.00004 -0.00016 2.05351 r36 2.05687 0.00000 0.00000 -0.00001 0.00000 2.05687 r37 2.05077 0.00018 0.00035 0.00034 0.00069 2.05147 r38 2.05502 -0.00011 -0.00040 -0.00026 -0.00067 2.05436 r39 2.03634 0.00003 0.00001 0.00002 0.00004 2.03637 r40 2.03939 0.00000 0.00014 -0.00008 0.00006 2.03944 r41 2.03960 -0.00002 -0.00014 0.00005 -0.00009 2.03951 a1 2.11788 0.00023 0.00004 0.00001 0.00005 2.11793 a2 2.08274 -0.00017 -0.00005 0.00000 -0.00005 2.08269 a3 2.12215 -0.00004 0.00002 0.00001 0.00002 2.12218 a4 2.11783 0.00025 0.00005 0.00001 0.00005 2.11789 a5 2.11141 0.00002 -0.00004 -0.00003 -0.00008 2.11133 a6 1.99732 0.00031 0.00023 -0.00107 -0.00084 1.99648 a7 2.00629 0.00030 0.00089 -0.00009 0.00080 2.00709 a8 1.86560 0.00005 0.00021 -0.00050 -0.00029 1.86531 a9 1.94552 -0.00055 -0.00080 -0.00021 -0.00100 1.94452 a10 2.01543 0.00059 0.00010 0.00016 0.00026 2.01569 a11 1.93691 0.00003 0.00020 -0.00007 0.00014 1.93704 a12 1.88639 0.00016 0.00030 0.00067 0.00097 1.88737 a13 1.95181 -0.00048 -0.00008 -0.00131 -0.00138 1.95042 a14 2.11360 -0.00037 -0.00034 -0.00007 -0.00042 2.11318 a15 2.06320 -0.00006 -0.00013 0.00000 -0.00013 2.06307 a16 2.12461 0.00003 0.00000 0.00001 0.00001 2.12462 a17 2.03700 0.00003 0.00008 0.00002 0.00010 2.03710 a18 2.05211 -0.00006 -0.00017 -0.00004 -0.00021 2.05190 a19 1.85879 0.00001 0.00002 0.00063 0.00066 1.85945 a20 1.85922 0.00001 -0.00025 0.00026 0.00001 1.85923 a21 1.99052 -0.00008 0.00032 -0.00055 -0.00023 1.99029 a22 1.98448 0.00003 -0.00016 0.00028 0.00013 1.98460 a23 1.90693 0.00000 -0.00023 0.00061 0.00038 1.90731 a24 1.93739 0.00000 -0.00044 -0.00040 -0.00084 1.93654 a25 1.99438 0.00001 0.00067 -0.00020 0.00047 1.99485 a26 1.89394 0.00002 0.00019 -0.00008 0.00010 1.89404 a27 2.00133 -0.00002 -0.00036 0.00031 -0.00005 2.00128 a28 1.94592 0.00002 0.00016 -0.00009 0.00006 1.94598 a29 1.88218 -0.00001 -0.00019 0.00005 -0.00014 1.88204 a30 2.00066 0.00000 0.00008 0.00035 0.00043 2.00108 a31 1.95383 0.00005 0.00012 -0.00024 -0.00012 1.95371 a32 1.91733 -0.00001 -0.00012 -0.00014 -0.00026 1.91707 a33 1.92992 -0.00002 -0.00080 -0.00028 -0.00108 1.92884 a34 2.00051 0.00009 0.00102 0.00045 0.00147 2.00198 a35 1.93719 0.00006 -0.00014 0.00008 -0.00006 1.93713 a36 1.99178 -0.00013 -0.00039 -0.00105 -0.00144 1.99034 a37 1.91743 0.00004 0.00064 0.00081 0.00146 1.91888 a38 1.89871 0.00001 0.00000 0.00006 0.00006 1.89877 a39 1.90302 0.00000 0.00021 -0.00012 0.00009 1.90311 a40 1.90306 -0.00002 -0.00020 0.00007 -0.00013 1.90293 d1 -0.00705 0.00015 0.00018 -0.00016 0.00002 -0.00703 d2 0.00172 0.00004 -0.00035 0.00013 -0.00022 0.00150 d3 0.01669 0.00029 0.00031 0.00006 0.00036 0.01705 d4 3.17840 0.00019 0.00018 0.00041 0.00059 3.17899 d6 5.80326 0.00018 -0.00015 0.00219 0.00205 5.80531 d7 3.75053 -0.00003 -0.00017 0.00143 0.00125 3.75178 d8 1.61096 -0.00008 -0.00009 0.00169 0.00160 1.61256 d10 3.15911 -0.00022 -0.00263 -0.00150 -0.00413 3.15498 d11 1.13482 0.00027 -0.00169 -0.00116 -0.00285 1.13197 d12 5.30826 -0.00039 -0.00243 -0.00144 -0.00388 5.30439 d13 3.13964 -0.00003 -0.00471 0.00177 -0.00293 3.13670 d14 3.12806 -0.00011 -0.00033 0.00005 -0.00028 3.12778 d15 3.15338 0.00000 0.00023 -0.00007 0.00016 3.15355 d16 3.14259 0.00000 -0.00024 0.00012 -0.00012 3.14247 d17 3.13915 -0.00003 0.00008 -0.00008 0.00000 3.13915 d18 5.20451 -0.00014 -0.00008 0.00178 0.00169 5.20620 d19 3.09711 0.00007 0.00082 -0.00048 0.00034 3.09745 d20 1.04539 0.00000 0.00061 -0.00053 0.00008 1.04547 d21 5.13642 -0.00006 0.00026 -0.00021 0.00005 5.13647 d22 3.12420 0.00001 0.00569 0.00867 0.01436 3.13856 d23 1.06858 0.00001 0.00615 0.00845 0.01461 1.08318 d24 5.22189 -0.00001 0.00593 0.00910 0.01503 5.23692 d25 3.09854 -0.00005 0.00125 -0.00369 -0.00244 3.09610 d26 1.00968 -0.00007 0.00150 -0.00374 -0.00224 1.00745 d27 5.14944 0.00002 0.00166 -0.00373 -0.00207 5.14737 d28 3.24480 -0.00002 -0.00025 -0.00316 -0.00341 3.24138 d29 1.16531 -0.00002 -0.00009 -0.00344 -0.00353 1.16178 d30 5.29192 -0.00003 -0.00031 -0.00334 -0.00365 5.28827 d31 3.12627 0.00000 0.00543 0.00146 0.00688 3.13316 d32 1.06825 0.00002 0.00611 0.00182 0.00793 1.07618 d33 5.23312 0.00005 0.00630 0.00172 0.00802 5.24115 d34 2.02520 0.00003 0.01208 0.00986 0.02194 2.04714 d35 -0.10743 -0.00009 0.01263 0.01033 0.02296 -0.08447 d36 4.07921 0.00014 0.01280 0.01097 0.02377 4.10297 d37 -0.03846 0.00001 0.05058 -0.02320 0.02738 -0.01109 d38 4.15881 -0.00004 0.04925 -0.02268 0.02657 4.18539 d39 2.04897 0.00003 0.04933 -0.02266 0.02667 2.07564 d5 7.16733 0.00124 0.00158 0.00253 0.00411 7.17144 d9 3.14159 0.02336 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.001239 0.002500 YES RMS Force 0.000174 0.001667 YES Maximum Displacement 0.027375 0.010000 NO RMS Displacement 0.006263 0.006667 YES Predicted change in Energy=-5.819369D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.363360( 1) 3 3 N 2 1.343931( 2) 1 121.349( 42) 4 4 C 3 1.343363( 3) 2 119.329( 43) 1 -0.403( 82) 0 5 5 C 4 1.364423( 4) 3 121.592( 44) 2 0.086( 83) 0 6 6 C 1 1.404606( 5) 2 121.346( 45) 3 0.977( 84) 0 7 7 C 6 1.519082( 6) 1 120.970( 46) 2 182.143( 85) 0 8 8 Si 7 1.970260( 7) 6 114.390( 47) 1 410.893( 86) 0 9 9 C 8 1.890388( 8) 7 114.998( 48) 6 332.620( 87) 0 10 10 C 8 1.880725( 9) 7 106.874( 49) 6 214.961( 88) 0 11 11 C 8 1.882431( 10) 7 111.413( 50) 6 92.393( 89) 0 12 12 Si 7 1.941416( 11) 6 115.491( 51) 1 180.000( 90) 0 13 13 C 12 1.881106( 12) 7 110.984( 52) 6 180.767( 91) 0 14 14 C 12 1.889762( 13) 7 108.138( 53) 6 64.857( 92) 0 15 15 C 12 1.894760( 14) 7 111.751( 54) 6 303.919( 93) 0 16 16 C 3 1.495412( 15) 2 121.076( 55) 1 179.720( 94) 0 17 17 H 1 1.064906( 16) 2 118.205( 56) 3 179.209( 95) 0 18 18 H 2 1.068566( 17) 1 121.732( 57) 6 180.685( 96) 0 19 19 H 4 1.069613( 18) 3 116.717( 58) 2 180.051( 97) 0 20 20 H 5 1.064326( 19) 4 117.565( 59) 3 179.860( 98) 0 21 21 H 7 1.094965( 20) 6 106.538( 60) 1 298.293( 99) 0 22 22 H 9 1.089370( 21) 8 106.526( 61) 7 177.471(100) 0 23 23 H 9 1.085816( 22) 8 114.035( 62) 7 59.901(101) 0 24 24 H 9 1.087035( 23) 8 113.709( 63) 7 294.298(102) 0 25 25 H 10 1.088575( 24) 8 109.281( 64) 7 179.826(103) 0 26 26 H 10 1.088835( 25) 8 110.956( 65) 7 62.062(104) 0 27 27 H 10 1.083341( 26) 8 114.297( 66) 7 300.053(105) 0 28 28 H 11 1.088685( 27) 8 108.521( 67) 7 177.394(106) 0 29 29 H 11 1.083741( 28) 8 114.665( 68) 7 57.722(107) 0 30 30 H 11 1.087786( 29) 8 111.496( 69) 7 294.923(108) 0 31 31 H 13 1.089124( 30) 12 107.833( 70) 7 185.718(109) 0 32 32 H 13 1.084271( 31) 12 114.654( 71) 7 66.565(110) 0 33 33 H 13 1.087177( 32) 12 111.939( 72) 7 302.995(111) 0 34 34 H 14 1.088783( 33) 12 109.840( 73) 7 179.517(112) 0 35 35 H 14 1.088388( 34) 12 110.514( 74) 7 61.661(113) 0 36 36 H 14 1.086673( 35) 12 114.705( 75) 7 300.296(114) 0 37 37 H 15 1.088449( 36) 12 110.990( 76) 7 117.293(115) 0 38 38 H 15 1.085590( 37) 12 114.038( 77) 7 -4.840(116) 0 39 39 H 15 1.087119( 38) 12 109.944( 78) 7 235.083(117) 0 40 40 H 16 1.077602( 39) 3 108.791( 79) 2 -0.635(118) 0 41 41 H 16 1.079228( 40) 3 109.040( 80) 2 239.805(119) 0 42 42 H 16 1.079261( 41) 3 109.030( 81) 2 118.925(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.363360 3 7 0 1.147740 0.000000 2.062532 4 6 0 2.318978 -0.008228 1.404689 5 6 0 2.373005 -0.014859 0.041352 6 6 0 1.199416 -0.020451 -0.730685 7 6 0 1.190763 0.028401 -2.248956 8 14 0 0.105826 1.486417 -3.009891 9 6 0 -1.333521 2.060058 -1.926938 10 6 0 -0.659205 0.826890 -4.596358 11 6 0 1.143268 3.026882 -3.316858 12 14 0 2.937241 -0.008311 -3.096049 13 6 0 2.779796 0.080843 -4.968433 14 6 0 3.739235 -1.677289 -2.718533 15 6 0 4.049559 1.393232 -2.472719 16 6 0 1.140638 0.006264 3.557915 17 1 0 -0.938371 -0.012960 -0.503306 18 1 0 -0.908823 0.004631 1.925368 19 1 0 3.206133 -0.008729 2.002205 20 1 0 3.335276 -0.018915 -0.413410 21 1 0 0.658082 -0.866704 -2.586577 22 1 0 -1.805455 2.889354 -2.452554 23 1 0 -1.032402 2.435556 -0.953631 24 1 0 -2.104492 1.306195 -1.789322 25 1 0 -1.272372 1.603723 -5.049736 26 1 0 -1.315377 -0.017312 -4.390631 27 1 0 0.061460 0.510122 -5.340621 28 1 0 0.510878 3.783390 -3.778392 29 1 0 1.992013 2.877014 -3.973871 30 1 0 1.514768 3.449315 -2.385828 31 1 0 3.774598 -0.046095 -5.393222 32 1 0 2.390009 1.019806 -5.345340 33 1 0 2.163265 -0.723021 -5.362954 34 1 0 4.719606 -1.731048 -3.189099 35 1 0 3.142934 -2.489001 -3.131011 36 1 0 3.878819 -1.885290 -1.661126 37 1 0 4.928383 0.997807 -1.966726 38 1 0 3.555207 2.081724 -1.794413 39 1 0 4.411212 1.981073 -3.312646 40 1 0 0.118933 0.021604 3.900126 41 1 0 1.654298 0.888196 3.908743 42 1 0 1.630165 -0.886498 3.915886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363360 0.000000 3 N 2.360370 1.343931 0.000000 4 C 2.711250 2.319361 1.343363 0.000000 5 C 2.373412 2.716446 2.363613 1.364423 0.000000 6 C 1.404606 2.413305 2.793770 2.411096 1.404772 7 C 2.544902 3.803623 4.311797 3.824046 2.577805 8 Si 3.358583 4.620169 5.387439 5.159508 4.087055 9 C 3.120130 4.104653 5.129949 5.358945 4.681644 10 C 4.716440 6.052813 6.949074 6.751264 5.604570 11 C 4.633641 5.689773 6.172510 5.734736 4.694893 12 Si 4.267665 5.339829 5.460159 4.543004 3.187740 13 C 5.693780 6.915591 7.218353 6.390381 5.027185 14 C 4.917885 5.784205 5.691022 4.669459 3.499603 15 C 4.945136 5.749394 5.561488 4.471386 3.333783 16 C 3.736288 2.473290 1.495412 2.454603 3.726310 17 H 1.064906 2.089294 3.306895 3.775021 3.355871 18 H 2.129089 1.068566 2.061137 3.269551 3.784216 19 H 3.779972 3.269173 2.059295 1.069613 2.130512 20 H 3.360853 3.779065 3.303931 2.082896 1.064326 21 H 2.806177 4.097103 4.754489 4.407466 3.251556 22 H 4.197983 5.115588 6.120109 6.347067 5.666883 23 H 2.811975 3.516566 4.447719 4.771321 4.311767 24 H 3.055603 4.009294 5.207682 5.612174 5.014433 25 H 5.448917 6.731914 7.682007 7.560144 6.467439 26 H 4.583466 5.902451 6.907284 6.840639 5.765990 27 H 5.365280 6.723642 7.499794 7.131919 5.880857 28 H 5.371339 6.404112 6.988278 6.671575 5.699531 29 H 5.294996 6.382113 6.740043 6.112319 4.962873 30 H 4.459201 5.314952 5.640957 5.193205 4.316049 31 H 6.583051 7.739581 7.905111 6.952111 5.612489 32 H 5.943467 7.194359 7.580225 6.828234 5.485186 33 H 5.827843 7.102519 7.529402 6.807067 5.454540 34 H 5.953281 6.782041 6.582885 5.462051 4.345992 35 H 5.086884 6.022668 6.094983 5.235046 4.096102 36 H 4.621568 5.267549 4.987859 3.918633 2.943538 37 H 5.399314 6.031090 5.614606 4.380358 3.404089 38 H 4.493661 5.190819 5.000550 4.016269 3.027093 39 H 5.861490 6.726699 6.592984 5.530643 4.403106 40 H 3.901999 2.539645 2.106101 3.326905 4.469039 41 H 4.336343 3.163001 2.110448 2.741472 4.035934 42 H 4.333299 3.155742 2.110340 2.748078 4.040245 6 7 8 9 10 6 C 0.000000 7 C 1.519082 0.000000 8 Si 2.943021 1.970260 0.000000 9 C 3.489314 3.256276 1.890388 0.000000 10 C 4.372173 3.093585 1.880725 3.016821 0.000000 11 C 3.997210 3.183325 1.882431 3.000185 3.118653 12 Si 2.935153 1.941416 3.202897 4.887164 3.985337 13 C 4.523977 3.150132 3.600228 5.485195 3.538609 14 C 3.625925 3.102352 4.826551 6.350373 5.398464 15 C 3.627189 3.175776 3.981240 5.451613 5.196446 16 C 4.289085 5.807129 6.811590 6.357920 8.390771 17 H 2.149859 2.753582 3.101846 2.545639 4.187644 18 H 3.391153 4.672666 5.251855 4.386960 6.578095 19 H 3.390536 4.704834 6.080170 6.350315 7.692863 20 H 2.159297 2.823191 4.408752 5.330156 5.845368 21 H 2.110337 1.094965 2.453846 3.601047 2.939851 22 H 4.523390 4.147750 2.435539 1.089370 3.188032 23 H 3.326063 3.523454 2.534685 1.085816 3.999568 24 H 3.714366 3.564089 2.531358 1.087035 3.193437 25 H 5.234681 4.048833 2.464581 3.156556 1.088575 26 H 4.440654 3.296908 2.487461 3.222667 1.088835 27 H 4.777862 3.326525 2.527335 4.000188 1.083341 28 H 4.922582 4.111126 2.455757 3.130425 3.283147 29 H 4.420608 3.425191 2.533914 3.989552 3.408732 30 H 3.857230 3.438949 2.495504 3.202088 4.060753 31 H 5.326488 4.070401 4.635596 6.522567 4.588650 32 H 4.877980 3.465352 3.299931 5.160647 3.145775 33 H 4.783359 3.347742 3.827738 5.637308 3.310020 34 H 4.621869 4.053672 5.627714 7.252991 6.120052 35 H 3.953804 3.305496 5.004263 6.494796 5.253441 36 H 3.394487 3.351627 5.236703 6.542547 6.046915 37 H 4.058305 3.871589 4.958225 6.351488 6.177809 38 H 3.331727 3.164386 3.705403 4.890572 5.214094 39 H 4.581294 3.913522 4.344272 5.910024 5.356229 40 H 4.755378 6.241801 7.063582 6.341893 8.569961 41 H 4.749405 6.234691 7.114994 6.659993 8.814353 42 H 4.746178 6.247831 7.478016 7.183608 8.979712 11 12 13 14 15 11 C 0.000000 12 Si 3.532632 0.000000 13 C 3.753008 1.881106 0.000000 14 C 5.406132 1.889762 3.012242 0.000000 15 C 3.439173 1.894760 3.092451 3.095937 0.000000 16 C 7.509104 6.892258 8.682799 6.998632 6.837693 17 H 4.635724 4.662907 5.811276 5.436655 5.543953 18 H 6.389524 6.325108 7.818965 6.782264 6.771775 19 H 6.462413 5.105339 6.984238 5.035241 4.764641 20 H 4.744659 2.712028 4.589853 2.868272 2.597136 21 H 3.991081 2.488165 3.327574 3.188725 4.077057 22 H 3.075859 5.594972 5.936490 7.188085 6.043177 23 H 3.266198 5.130351 6.016325 6.542087 5.405590 24 H 3.980211 5.371642 5.955208 6.626746 6.192492 25 H 3.295992 4.912880 4.329647 6.427733 5.916780 26 H 4.057714 4.445310 4.136898 5.576785 5.869460 27 H 3.405878 3.684697 2.777076 5.018579 4.990960 28 H 1.088685 4.553001 4.502559 6.431532 4.465411 29 H 1.083741 3.160559 3.070559 5.036898 2.947637 30 H 1.087786 3.805656 4.429080 5.598305 3.264995 31 H 4.547348 2.445322 1.089124 3.133051 3.267507 32 H 3.114074 2.532942 1.084271 3.999355 3.338488 33 H 4.391887 2.499742 1.087177 3.222929 4.048468 34 H 5.953521 2.480586 3.195597 1.088783 3.274643 35 H 5.870108 2.489449 3.179951 1.088388 4.040675 36 H 5.861239 2.543349 4.001476 1.086673 3.381796 37 H 4.501899 2.500458 3.803616 3.022487 1.088449 38 H 3.004765 2.538579 3.831344 3.875312 1.085590 39 H 3.431209 2.485388 3.002336 3.766715 1.087119 40 H 7.884531 7.542560 9.259322 7.733012 7.612118 41 H 7.552778 7.177519 8.984588 7.406043 6.834866 42 H 8.237974 7.186577 9.010468 7.006358 7.201730 16 17 18 19 20 16 C 0.000000 17 H 4.562473 0.000000 18 H 2.620210 2.428917 0.000000 19 H 2.585871 4.842986 4.115695 0.000000 20 H 4.537454 4.274596 4.845906 2.419085 0.000000 21 H 6.224927 2.759993 4.855107 5.318422 3.550884 22 H 7.288169 3.602060 5.319002 7.304778 6.248461 23 H 5.565754 2.491359 3.770054 5.716352 5.039135 24 H 6.388555 2.180332 4.113711 6.656384 5.765426 25 H 9.081087 4.836864 7.165287 8.508048 6.734902 26 H 8.319372 3.905567 6.329109 7.830229 6.119385 27 H 8.977886 4.967182 7.347895 8.004703 5.939290 28 H 8.275547 5.219079 6.987664 7.420233 5.810150 29 H 8.105174 5.383672 7.174013 6.746487 4.782013 30 H 6.879146 4.642104 6.027110 5.837261 4.385579 31 H 9.330773 6.791499 8.689002 7.417337 4.999227 32 H 9.047438 5.965737 8.048358 7.463937 5.128002 33 H 9.008858 5.808658 7.942722 7.472841 5.134916 34 H 7.832589 6.494460 7.800613 5.675087 3.542911 35 H 7.414665 5.449097 6.942759 5.701372 3.677455 36 H 6.189830 5.296365 6.273456 4.170609 2.309890 37 H 6.771397 6.130420 7.085743 4.442034 2.446325 38 H 6.227767 5.123173 6.170790 4.348120 2.523534 39 H 7.861370 6.362908 7.723075 5.801652 3.682820 40 H 1.077602 4.528719 2.226262 3.624063 5.380808 41 H 1.079228 5.196171 3.359175 2.616784 4.725415 42 H 1.079261 5.185528 3.347048 2.629892 4.733171 21 22 23 24 25 21 H 0.000000 22 H 4.493879 0.000000 23 H 4.053291 1.746514 0.000000 24 H 3.604015 1.742324 1.767261 0.000000 25 H 3.987081 2.946588 4.186598 3.378054 0.000000 26 H 2.805462 3.527752 4.231974 3.023439 1.750435 27 H 3.136298 4.181752 4.914215 4.235187 1.749196 28 H 4.802651 2.814702 3.489648 4.114979 3.089861 29 H 4.209440 4.090883 4.296955 4.901131 3.665374 30 H 4.404796 3.367772 3.093052 4.248274 4.274431 31 H 4.273561 6.957111 6.998272 7.027125 5.320883 32 H 3.764208 5.428199 5.744942 5.738277 3.720401 33 H 3.161406 6.104951 6.295317 5.924721 4.161183 34 H 4.195962 8.029137 7.446039 7.599509 7.105383 35 H 3.017076 7.339862 6.813639 6.613556 6.318768 36 H 3.502446 7.465559 6.579541 6.782480 7.084537 37 H 4.700648 7.011316 6.214857 7.041868 6.951363 38 H 4.208810 5.460963 4.677421 5.712589 5.842186 39 H 4.766864 6.341269 5.950163 6.725354 5.955082 40 H 6.569406 7.230755 5.541814 6.242085 9.194502 41 H 6.801567 7.512698 5.766747 6.838946 9.451547 42 H 6.574753 8.161959 6.468192 7.162749 9.747221 26 27 28 29 30 26 H 0.000000 27 H 1.753952 0.000000 28 H 4.260913 3.654698 0.000000 29 H 4.414707 3.346224 1.747423 0.000000 30 H 4.903719 4.413814 1.748895 1.754187 0.000000 31 H 5.187857 3.754935 5.284363 3.706310 5.135089 32 H 3.964463 2.383682 3.691051 2.342766 3.927757 33 H 3.680269 2.436949 5.054597 3.862529 5.166450 34 H 6.387612 5.599126 6.962017 5.412012 6.144298 35 H 5.250945 4.834521 6.832986 5.552401 6.202404 36 H 6.157858 5.817982 6.925299 5.620354 5.879791 37 H 6.774239 5.942048 5.527744 4.022726 4.223542 38 H 5.904989 5.220325 4.012453 2.797517 2.526553 39 H 6.160310 5.019633 4.321790 2.663166 3.376998 40 H 8.414002 9.253830 8.559457 8.582636 7.294572 41 H 8.861069 9.393126 8.293468 8.136650 6.797090 42 H 8.856068 9.491802 9.069872 8.748899 7.650111 31 32 33 34 35 31 H 0.000000 32 H 1.748005 0.000000 33 H 1.748010 1.757602 0.000000 34 H 2.930915 4.200427 3.503804 0.000000 35 H 3.388862 4.216856 3.009985 1.750360 0.000000 36 H 4.161976 4.922354 4.242350 1.750833 1.751159 37 H 3.763220 4.225974 4.705474 2.997405 4.086712 38 H 4.186547 3.885156 4.747482 4.223530 4.779957 39 H 2.973799 3.023431 4.070522 3.726958 4.650062 40 H 9.986731 9.572504 9.515167 8.631054 8.055098 41 H 9.586195 9.284215 9.424407 8.163083 7.948562 42 H 9.589806 9.485867 9.295579 7.793505 7.383444 36 37 38 39 40 36 H 0.000000 37 H 3.083379 0.000000 38 H 3.982422 1.757890 0.000000 39 H 4.237891 1.745216 1.745826 0.000000 40 H 6.978575 7.648773 6.962747 8.619006 0.000000 41 H 6.607886 6.727019 6.128944 7.806627 1.763066 42 H 6.095662 7.002426 6.717414 8.258866 1.763156 41 42 41 H 0.000000 42 H 1.774873 0.000000 Interatomic angles: C1-C2-N3=121.3486 C2-N3-C4=119.3293 N3-C4-C5=121.5917 C2-C1-C6=121.3461 C1-C6-C7=120.9705 C6-C7-Si8=114.3896 C7-Si8-C9=114.9976 C7-Si8-C10=106.8742 C9-Si8-C10=106.2564 C7-Si8-C11=111.4126 C9-Si8-C11=105.3501 C10-Si8-C11=111.9376 C6-C7-Si12=115.4905 Si8-C7-Si12=109.9284 C7-Si12-C13=110.9844 C7-Si12-C14=108.1383 C13-Si12-C14=106.0348 C7-Si12-C15=111.7511 C13-Si12-C15=109.97 C14-Si12-C15=109.7805 C2-N3-C16=121.0762 C4-N3-C16=119.5943 C2-C1-H17=118.2051 C6-C1-H17=120.425 C1-C2-H18=121.732 N3-C2-H18=116.9188 N3-C4-H19=116.7172 C5-C4-H19=121.6911 C4-C5-H20=117.5651 C6-C7-H21=106.5384 Si8-C7-H21=102.5899 Si12-C7-H21=106.7167 Si8-C9-H22=106.526 Si8-C9-H23=114.0354 H22-C9-H23=106.8208 Si8-C9-H24=113.7095 H22-C9-H24=106.3656 H23-C9-H24=108.8466 Si8-C10-H25=109.2808 Si8-C10-H26=110.9557 H25-C10-H26=107.0097 Si8-C10-H27=114.2965 H25-C10-H27=107.2918 H26-C10-H27=107.6973 Si8-C11-H28=108.5208 Si8-C11-H29=114.6648 H28-C11-H29=107.0977 Si8-C11-H30=111.4964 H28-C11-H30=106.9402 H29-C11-H30=107.7654 Si12-C13-H31=107.8332 Si12-C13-H32=114.6537 H31-C13-H32=107.0802 Si12-C13-H33=111.9393 H31-C13-H33=106.874 H32-C13-H33=108.0776 Si12-C14-H34=109.8403 Si12-C14-H35=110.5142 H34-C14-H35=107.02 Si12-C14-H36=114.7052 H34-C14-H36=107.1841 H35-C14-H36=107.2413 Si12-C15-H37=110.9895 Si12-C15-H38=114.0382 H37-C15-H38=107.9154 Si12-C15-H39=109.9438 H37-C15-H39=106.6792 H38-C15-H39=106.9361 N3-C16-H40=108.7914 N3-C16-H41=109.0401 H40-C16-H41=109.6576 N3-C16-H42=109.0296 H40-C16-H42=109.6633 H41-C16-H42=110.6265 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.758764 1.028034 -0.787247 2 6 0 -3.103373 0.995939 -0.564211 3 7 0 -3.689859 -0.061837 0.021703 4 6 0 -2.937023 -1.112440 0.387893 5 6 0 -1.588505 -1.132148 0.181110 6 6 0 -0.933254 -0.051553 -0.432360 7 6 0 0.570138 0.012552 -0.640477 8 14 0 1.425479 1.626991 0.097018 9 6 0 0.307757 3.148240 0.197349 10 6 0 2.829915 2.081510 -1.068357 11 6 0 2.035134 1.339779 1.854681 12 14 0 1.557326 -1.567457 -0.094464 13 6 0 3.402191 -1.343100 -0.385494 14 6 0 1.025450 -3.004741 -1.200142 15 6 0 1.236926 -2.002832 1.721550 16 6 0 -5.164444 -0.087966 0.269038 17 1 0 -1.348447 1.885800 -1.266726 18 1 0 -3.738625 1.809205 -0.841495 19 1 0 -3.446722 -1.931610 0.849670 20 1 0 -1.054145 -1.996189 0.498414 21 1 0 0.731082 0.127953 -1.717384 22 1 0 0.898829 3.936991 0.661279 23 1 0 -0.573022 3.009793 0.817075 24 1 0 -0.001803 3.527953 -0.773030 25 1 0 3.329781 2.974670 -0.697688 26 1 0 2.450956 2.317533 -2.061456 27 1 0 3.584708 1.312185 -1.178150 28 1 0 2.538497 2.242037 2.197888 29 1 0 2.738537 0.522275 1.961476 30 1 0 1.208884 1.158180 2.538502 31 1 0 3.892861 -2.288957 -0.160137 32 1 0 3.869193 -0.586333 0.234874 33 1 0 3.624381 -1.111974 -1.424323 34 1 0 1.570125 -3.905702 -0.922567 35 1 0 1.266078 -2.794842 -2.240636 36 1 0 -0.033741 -3.243610 -1.156369 37 1 0 0.761947 -2.978109 1.810719 38 1 0 0.619084 -1.281204 2.246934 39 1 0 2.179344 -2.064357 2.259965 40 1 0 -5.591573 0.837386 -0.080975 41 1 0 -5.341949 -0.191951 1.328477 42 1 0 -5.597404 -0.915380 -0.272014 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5700449 0.3043108 0.2323789 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1425.3034393438 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.66168915 A.U. after 10 cycles Convg = 0.2763D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000393499 -0.010631934 -0.000333829 2 6 -0.000021867 0.000000737 -0.000002704 3 7 0.000072530 0.000022215 -0.000006792 4 6 -0.000015239 -0.000003626 0.000007466 5 6 -0.000005526 -0.000004247 -0.000025391 6 6 0.000481536 0.011732371 0.000362646 7 6 0.000255990 0.006257857 0.000267432 8 14 -0.000042644 -0.000028061 -0.000006201 9 6 0.000001305 -0.000013822 -0.000031048 10 6 -0.000031342 0.000021449 0.000004057 11 6 -0.000019545 0.000016698 -0.000005085 12 14 -0.000222898 -0.007376406 -0.000224022 13 6 0.000011130 0.000022731 0.000010108 14 6 -0.000011703 -0.000021366 -0.000012202 15 6 -0.000085513 0.000021582 0.000148727 16 6 -0.000053062 -0.000017415 0.000001829 17 1 -0.000021263 -0.000005564 -0.000032650 18 1 -0.000002569 -0.000002871 0.000010244 19 1 -0.000003345 0.000003885 -0.000008521 20 1 -0.000002324 -0.000004961 0.000000680 21 1 -0.000003795 0.000014467 -0.000017926 22 1 0.000002012 0.000007688 0.000010933 23 1 0.000025841 -0.000016410 0.000015174 24 1 0.000009384 0.000009792 0.000016257 25 1 -0.000007473 -0.000009640 0.000001172 26 1 0.000007963 -0.000004265 -0.000007477 27 1 0.000015832 0.000002977 0.000002100 28 1 -0.000011987 -0.000000560 0.000006428 29 1 -0.000002210 0.000011344 -0.000010422 30 1 -0.000015137 0.000002097 -0.000030671 31 1 -0.000001213 -0.000002595 0.000000571 32 1 -0.000008499 0.000018323 -0.000007412 33 1 0.000000328 0.000007523 0.000011432 34 1 -0.000003526 0.000001199 -0.000000692 35 1 0.000002962 -0.000007263 0.000002802 36 1 0.000005816 0.000001296 -0.000001973 37 1 -0.000012789 -0.000022820 -0.000016576 38 1 0.000056200 -0.000042853 -0.000040470 39 1 0.000038257 0.000030694 -0.000058036 40 1 -0.000006943 0.000004400 -0.000002771 41 1 0.000010767 -0.000006597 0.000009144 42 1 0.000008058 0.000011950 -0.000006332 ------------------------------------------------------------------- Cartesian Forces: Max 0.011732371 RMS 0.001655184 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000023( 1) 3 N 2 -0.000012( 2) 1 -0.000080( 42) 4 C 3 -0.000010( 3) 2 -0.000124( 43) 1 -0.000049( 82) 0 5 C 4 0.000024( 4) 3 -0.000023( 44) 2 -0.000019( 83) 0 6 C 1 0.000013( 5) 2 -0.000007( 45) 3 -0.000010( 84) 0 7 C 6 -0.000062( 6) 1 -0.000169( 46) 2 0.000014( 85) 0 8 Si 7 0.000050( 7) 6 -0.000166( 47) 1 -0.000400( 86) 0 9 C 8 -0.000027( 8) 7 -0.000150( 48) 6 0.000109( 87) 0 10 C 8 0.000003( 9) 7 0.000030( 49) 6 -0.000015( 88) 0 11 C 8 0.000004( 10) 7 0.000296( 50) 6 0.000062( 89) 0 12 Si 7 0.000013( 11) 6 -0.000216( 51) 1 0.024612( 90) 0 13 C 12 -0.000013( 12) 7 -0.000017( 52) 6 0.000147( 91) 0 14 C 12 0.000018( 13) 7 -0.000005( 53) 6 0.000059( 92) 0 15 C 12 -0.000001( 14) 7 0.000017( 54) 6 0.000166( 93) 0 16 C 3 0.000002( 15) 2 -0.000116( 55) 1 0.000031( 94) 0 17 H 1 0.000034( 16) 2 0.000038( 56) 3 -0.000009( 95) 0 18 H 2 0.000008( 17) 1 0.000015( 57) 6 0.000005( 96) 0 19 H 4 -0.000008( 18) 3 0.000010( 58) 2 -0.000007( 97) 0 20 H 5 -0.000002( 19) 4 0.000001( 59) 3 0.000009( 98) 0 21 H 7 -0.000004( 20) 6 0.000042( 60) 1 0.000020( 99) 0 22 H 9 0.000000( 21) 8 0.000015( 61) 7 -0.000022( 100) 0 23 H 9 0.000015( 22) 8 -0.000050( 62) 7 -0.000035( 101) 0 24 H 9 -0.000011( 23) 8 0.000022( 63) 7 0.000027( 102) 0 25 H 10 -0.000003( 24) 8 0.000014( 64) 7 -0.000019( 103) 0 26 H 10 -0.000003( 25) 8 0.000012( 65) 7 -0.000019( 104) 0 27 H 10 0.000008( 26) 8 -0.000028( 66) 7 -0.000004( 105) 0 28 H 11 0.000004( 27) 8 -0.000020( 67) 7 0.000017( 106) 0 29 H 11 0.000003( 28) 8 0.000019( 68) 7 0.000022( 107) 0 30 H 11 -0.000031( 29) 8 0.000021( 69) 7 -0.000022( 108) 0 31 H 13 -0.000001( 30) 12 -0.000001( 70) 7 0.000005( 109) 0 32 H 13 0.000021( 31) 12 0.000000( 71) 7 -0.000002( 110) 0 33 H 13 -0.000010( 32) 12 -0.000016( 72) 7 0.000010( 111) 0 34 H 14 -0.000003( 33) 12 -0.000004( 73) 7 -0.000003( 112) 0 35 H 14 0.000003( 34) 12 0.000016( 74) 7 -0.000002( 113) 0 36 H 14 -0.000001( 35) 12 0.000003( 75) 7 -0.000011( 114) 0 37 H 15 -0.000010( 36) 12 -0.000058( 76) 7 0.000016( 115) 0 38 H 15 -0.000078( 37) 12 0.000044( 77) 7 0.000016( 116) 0 39 H 15 0.000074( 38) 12 0.000002( 78) 7 -0.000032( 117) 0 40 H 16 0.000006( 39) 3 -0.000010( 79) 2 -0.000008( 118) 0 41 H 16 0.000003( 40) 3 0.000018( 80) 2 -0.000024( 119) 0 42 H 16 -0.000008( 41) 3 -0.000008( 81) 2 0.000025( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.024612113 RMS 0.002247753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 25 out of a maximum of 130 on scan point 8 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 17 18 20 19 22 21 24 23 25 Trust test= 3.85D-01 RLast= 9.46D-02 DXMaxT set to 7.07D-02 Eigenvalues --- 0.00013 0.00171 0.00182 0.00337 0.00572 Eigenvalues --- 0.00711 0.00981 0.02347 0.03593 0.04083 Eigenvalues --- 0.04914 0.06883 0.07569 0.07713 0.07775 Eigenvalues --- 0.07941 0.08004 0.08113 0.08179 0.08284 Eigenvalues --- 0.08453 0.08677 0.09059 0.09336 0.09646 Eigenvalues --- 0.09801 0.10585 0.13132 0.13262 0.15842 Eigenvalues --- 0.16754 0.17700 0.17832 0.18321 0.18606 Eigenvalues --- 0.18713 0.19324 0.19608 0.19884 0.20071 Eigenvalues --- 0.20521 0.20837 0.21253 0.21781 0.22290 Eigenvalues --- 0.23062 0.24301 0.26106 0.27503 0.28275 Eigenvalues --- 0.29933 0.30117 0.30224 0.30633 0.31092 Eigenvalues --- 0.31445 0.31528 0.31736 0.32305 0.32464 Eigenvalues --- 0.32607 0.32924 0.33146 0.33596 0.33743 Eigenvalues --- 0.33822 0.34111 0.34247 0.34536 0.35098 Eigenvalues --- 0.35137 0.35710 0.36234 0.36404 0.37624 Eigenvalues --- 0.37824 0.38332 0.38346 0.38363 0.38405 Eigenvalues --- 0.38441 0.38500 0.38521 0.38553 0.38587 Eigenvalues --- 0.38619 0.38757 0.38985 0.39184 0.39289 Eigenvalues --- 0.39454 0.39521 0.39878 0.40053 0.40562 Eigenvalues --- 0.40748 0.41143 0.41244 0.41313 0.41372 Eigenvalues --- 0.41618 0.43911 0.44717 0.46449 0.47271 Eigenvalues --- 0.48938 0.49551 0.50120 0.51850 0.56236 Eigenvalues --- 0.58126 0.60300 0.61848 0.76022 0.84105 Eigenvalues --- 0.96175 2.12196 3.47136 24.160151000.00000 RFO step: Lambda=-2.83390474D-06. Quartic linear search produced a step of 0.14652. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57638 -0.00002 0.00000 -0.00007 -0.00007 2.57631 r2 2.53966 -0.00001 0.00000 0.00010 0.00010 2.53976 r3 2.53859 -0.00001 0.00001 -0.00010 -0.00009 2.53850 r4 2.57839 0.00002 -0.00001 0.00008 0.00007 2.57846 r5 2.65432 0.00001 0.00000 0.00006 0.00006 2.65438 r6 2.87065 -0.00006 -0.00005 -0.00017 -0.00022 2.87043 r7 3.72325 0.00005 0.00003 0.00033 0.00036 3.72361 r8 3.57232 -0.00003 -0.00002 -0.00005 -0.00007 3.57224 r9 3.55406 0.00000 0.00000 0.00002 0.00002 3.55407 r10 3.55728 0.00000 0.00001 0.00003 0.00005 3.55733 r11 3.66875 0.00001 -0.00006 -0.00002 -0.00007 3.66867 r12 3.55478 -0.00001 0.00000 -0.00006 -0.00006 3.55472 r13 3.57113 0.00002 -0.00002 0.00000 -0.00001 3.57112 r14 3.58058 0.00000 0.00002 0.00000 0.00002 3.58060 r15 2.82592 0.00000 0.00000 0.00001 0.00001 2.82593 r16 2.01238 0.00003 0.00001 0.00003 0.00004 2.01242 r17 2.01930 0.00001 0.00000 0.00001 0.00001 2.01931 r18 2.02127 -0.00001 0.00000 -0.00002 -0.00002 2.02126 r19 2.01128 0.00000 0.00001 -0.00003 -0.00002 2.01127 r20 2.06918 0.00000 -0.00002 0.00007 0.00005 2.06924 r21 2.05861 0.00000 0.00000 0.00000 -0.00001 2.05860 r22 2.05190 0.00002 0.00001 0.00000 0.00001 2.05191 r23 2.05420 -0.00001 -0.00001 -0.00003 -0.00004 2.05416 r24 2.05711 0.00000 -0.00001 -0.00002 -0.00003 2.05708 r25 2.05760 0.00000 0.00000 -0.00003 -0.00003 2.05757 r26 2.04722 0.00001 0.00002 0.00007 0.00009 2.04730 r27 2.05732 0.00000 0.00000 0.00003 0.00003 2.05735 r28 2.04797 0.00000 -0.00001 0.00006 0.00005 2.04802 r29 2.05562 -0.00003 0.00000 -0.00007 -0.00007 2.05554 r30 2.05815 0.00000 0.00000 -0.00001 -0.00001 2.05813 r31 2.04897 0.00002 -0.00001 0.00007 0.00007 2.04904 r32 2.05447 -0.00001 0.00001 -0.00005 -0.00004 2.05442 r33 2.05750 0.00000 0.00000 -0.00001 -0.00001 2.05749 r34 2.05675 0.00000 0.00000 0.00000 0.00000 2.05675 r35 2.05351 0.00000 0.00000 0.00003 0.00003 2.05355 r36 2.05687 -0.00001 0.00000 -0.00001 -0.00001 2.05686 r37 2.05147 -0.00008 0.00002 -0.00036 -0.00034 2.05113 r38 2.05436 0.00007 0.00000 0.00035 0.00035 2.05471 r39 2.03637 0.00001 0.00000 0.00002 0.00002 2.03639 r40 2.03944 0.00000 -0.00002 -0.00004 -0.00007 2.03938 r41 2.03951 -0.00001 0.00002 0.00003 0.00005 2.03956 a1 2.11793 -0.00008 0.00000 -0.00005 -0.00006 2.11788 a2 2.08269 -0.00012 0.00000 0.00002 0.00003 2.08272 a3 2.12218 -0.00002 0.00000 0.00002 0.00002 2.12219 a4 2.11789 -0.00001 0.00000 0.00001 0.00001 2.11790 a5 2.11133 -0.00017 0.00000 -0.00021 -0.00021 2.11112 a6 1.99648 -0.00017 -0.00018 0.00064 0.00047 1.99694 a7 2.00709 -0.00015 -0.00009 -0.00014 -0.00023 2.00686 a8 1.86531 0.00003 -0.00009 0.00011 0.00002 1.86532 a9 1.94452 0.00030 0.00004 0.00075 0.00079 1.94531 a10 2.01569 -0.00022 0.00001 0.00002 0.00003 2.01572 a11 1.93704 -0.00002 -0.00003 -0.00012 -0.00015 1.93689 a12 1.88737 0.00000 0.00007 -0.00039 -0.00032 1.88705 a13 1.95042 0.00002 -0.00018 0.00041 0.00023 1.95065 a14 2.11318 -0.00012 0.00002 -0.00031 -0.00029 2.11289 a15 2.06307 0.00004 0.00001 0.00013 0.00015 2.06321 a16 2.12462 0.00001 0.00000 0.00011 0.00011 2.12473 a17 2.03710 0.00001 -0.00001 0.00004 0.00004 2.03714 a18 2.05190 0.00000 0.00001 -0.00002 -0.00001 2.05189 a19 1.85945 0.00004 0.00009 -0.00012 -0.00003 1.85942 a20 1.85923 0.00002 0.00006 -0.00001 0.00005 1.85928 a21 1.99029 -0.00005 -0.00011 -0.00021 -0.00032 1.98997 a22 1.98460 0.00002 0.00006 0.00027 0.00033 1.98493 a23 1.90731 0.00001 0.00011 -0.00011 0.00000 1.90731 a24 1.93654 0.00001 -0.00002 0.00066 0.00064 1.93718 a25 1.99485 -0.00003 -0.00009 -0.00058 -0.00067 1.99419 a26 1.89404 -0.00002 -0.00003 -0.00039 -0.00042 1.89363 a27 2.00128 0.00002 0.00008 0.00025 0.00033 2.00161 a28 1.94598 0.00002 -0.00003 0.00015 0.00012 1.94610 a29 1.88204 0.00000 0.00002 0.00014 0.00017 1.88221 a30 2.00108 0.00000 0.00004 -0.00015 -0.00010 2.00098 a31 1.95371 -0.00002 -0.00005 -0.00003 -0.00008 1.95363 a32 1.91707 0.00000 -0.00001 0.00018 0.00017 1.91725 a33 1.92884 0.00002 0.00003 0.00008 0.00011 1.92894 a34 2.00198 0.00000 -0.00003 -0.00029 -0.00032 2.00167 a35 1.93713 -0.00006 0.00003 -0.00047 -0.00045 1.93668 a36 1.99034 0.00004 -0.00012 0.00101 0.00089 1.99123 a37 1.91888 0.00000 0.00006 -0.00055 -0.00049 1.91840 a38 1.89877 -0.00001 0.00001 0.00001 0.00002 1.89878 a39 1.90311 0.00002 -0.00004 -0.00005 -0.00009 1.90302 a40 1.90293 -0.00001 0.00003 0.00004 0.00007 1.90300 d1 -0.00703 -0.00005 -0.00004 -0.00016 -0.00020 -0.00723 d2 0.00150 -0.00002 0.00005 0.00008 0.00014 0.00164 d3 0.01705 -0.00001 -0.00002 0.00000 -0.00002 0.01703 d4 3.17899 0.00001 0.00004 0.00023 0.00027 3.17926 d6 5.80531 0.00011 0.00033 0.00132 0.00165 5.80696 d7 3.75178 -0.00001 0.00022 0.00091 0.00113 3.75291 d8 1.61256 0.00006 0.00026 0.00091 0.00117 1.61373 d10 3.15498 0.00015 0.00002 0.00194 0.00196 3.15694 d11 1.13197 0.00006 -0.00002 0.00162 0.00160 1.13358 d12 5.30439 0.00017 0.00001 0.00152 0.00153 5.30591 d13 3.13670 0.00003 0.00069 0.00149 0.00218 3.13888 d14 3.12778 -0.00001 0.00004 -0.00008 -0.00004 3.12774 d15 3.15355 0.00000 -0.00003 0.00008 0.00005 3.15360 d16 3.14247 -0.00001 0.00004 0.00003 0.00007 3.14254 d17 3.13915 0.00001 -0.00002 0.00000 -0.00002 3.13913 d18 5.20620 0.00002 0.00027 -0.00077 -0.00051 5.20569 d19 3.09745 -0.00002 -0.00015 -0.00233 -0.00248 3.09498 d20 1.04547 -0.00004 -0.00013 -0.00205 -0.00218 1.04329 d21 5.13647 0.00003 -0.00005 -0.00198 -0.00203 5.13444 d22 3.13856 -0.00002 0.00075 -0.00836 -0.00761 3.13096 d23 1.08318 -0.00002 0.00068 -0.00871 -0.00804 1.07515 d24 5.23692 0.00000 0.00079 -0.00885 -0.00806 5.22886 d25 3.09610 0.00002 -0.00065 0.00261 0.00196 3.09806 d26 1.00745 0.00002 -0.00068 0.00268 0.00199 1.00944 d27 5.14737 -0.00002 -0.00070 0.00228 0.00158 5.14895 d28 3.24138 0.00001 -0.00044 0.00173 0.00129 3.24267 d29 1.16178 0.00000 -0.00050 0.00168 0.00118 1.16297 d30 5.28827 0.00001 -0.00046 0.00180 0.00134 5.28961 d31 3.13316 0.00000 -0.00028 0.00154 0.00125 3.13441 d32 1.07618 0.00000 -0.00029 0.00133 0.00104 1.07723 d33 5.24115 -0.00001 -0.00032 0.00155 0.00123 5.24238 d34 2.04714 0.00002 0.00034 -0.00293 -0.00259 2.04456 d35 -0.08447 0.00002 0.00036 -0.00334 -0.00297 -0.08745 d36 4.10297 -0.00003 0.00044 -0.00394 -0.00350 4.09947 d37 -0.01109 -0.00001 -0.00801 -0.01538 -0.02339 -0.03448 d38 4.18539 -0.00002 -0.00782 -0.01507 -0.02288 4.16250 d39 2.07564 0.00002 -0.00782 -0.01492 -0.02274 2.05290 d5 7.17144 -0.00040 0.00023 -0.00172 -0.00150 7.16994 d9 3.14159 0.02461 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000400 0.002500 YES RMS Force 0.000067 0.001667 YES Maximum Displacement 0.023393 0.010000 NO RMS Displacement 0.003941 0.006667 YES Predicted change in Energy=-1.247083D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.363322( 1) 3 3 N 2 1.343984( 2) 1 121.345( 42) 4 4 C 3 1.343316( 3) 2 119.331( 43) 1 -0.414( 82) 0 5 5 C 4 1.364462( 4) 3 121.593( 44) 2 0.094( 83) 0 6 6 C 1 1.404637( 5) 2 121.347( 45) 3 0.976( 84) 0 7 7 C 6 1.518965( 6) 1 120.958( 46) 2 182.158( 85) 0 8 8 Si 7 1.970452( 7) 6 114.416( 47) 1 410.807( 86) 0 9 9 C 8 1.890349( 8) 7 114.984( 48) 6 332.714( 87) 0 10 10 C 8 1.880735( 9) 7 106.875( 49) 6 215.026( 88) 0 11 11 C 8 1.882456( 10) 7 111.458( 50) 6 92.460( 89) 0 12 12 Si 7 1.941378( 11) 6 115.492( 51) 1 180.000( 90) 0 13 13 C 12 1.881077( 12) 7 110.976( 52) 6 180.879( 91) 0 14 14 C 12 1.889756( 13) 7 108.120( 53) 6 64.949( 92) 0 15 15 C 12 1.894772( 14) 7 111.764( 54) 6 304.006( 93) 0 16 16 C 3 1.495416( 15) 2 121.059( 55) 1 179.845( 94) 0 17 17 H 1 1.064926( 16) 2 118.213( 56) 3 179.206( 95) 0 18 18 H 2 1.068573( 17) 1 121.738( 57) 6 180.688( 96) 0 19 19 H 4 1.069604( 18) 3 116.719( 58) 2 180.055( 97) 0 20 20 H 5 1.064317( 19) 4 117.564( 59) 3 179.859( 98) 0 21 21 H 7 1.094993( 20) 6 106.537( 60) 1 298.264( 99) 0 22 22 H 9 1.089367( 21) 8 106.529( 61) 7 177.329(100) 0 23 23 H 9 1.085823( 22) 8 114.017( 62) 7 59.776(101) 0 24 24 H 9 1.087013( 23) 8 113.728( 63) 7 294.182(102) 0 25 25 H 10 1.088560( 24) 8 109.281( 64) 7 179.391(103) 0 26 26 H 10 1.088820( 25) 8 110.992( 65) 7 61.601(104) 0 27 27 H 10 1.083387( 26) 8 114.258( 66) 7 299.592(105) 0 28 28 H 11 1.088701( 27) 8 108.497( 67) 7 177.506(106) 0 29 29 H 11 1.083765( 28) 8 114.684( 68) 7 57.837(107) 0 30 30 H 11 1.087746( 29) 8 111.503( 69) 7 295.013(108) 0 31 31 H 13 1.089117( 30) 12 107.843( 70) 7 185.791(109) 0 32 32 H 13 1.084305( 31) 12 114.648( 71) 7 66.633(110) 0 33 33 H 13 1.087154( 32) 12 111.935( 72) 7 303.072(111) 0 34 34 H 14 1.088777( 33) 12 109.850( 73) 7 179.589(112) 0 35 35 H 14 1.088386( 34) 12 110.520( 74) 7 61.720(113) 0 36 36 H 14 1.086691( 35) 12 114.687( 75) 7 300.366(114) 0 37 37 H 15 1.088444( 36) 12 110.964( 76) 7 117.144(115) 0 38 38 H 15 1.085409( 37) 12 114.089( 77) 7 -5.010(116) 0 39 39 H 15 1.087304( 38) 12 109.916( 78) 7 234.882(117) 0 40 40 H 16 1.077611( 39) 3 108.792( 79) 2 -1.976(118) 0 41 41 H 16 1.079192( 40) 3 109.035( 80) 2 238.494(119) 0 42 42 H 16 1.079287( 41) 3 109.034( 81) 2 117.622(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.363322 3 7 0 1.147825 0.000000 2.062458 4 6 0 2.319001 -0.008465 1.404603 5 6 0 2.373014 -0.015180 0.041228 6 6 0 1.199435 -0.020434 -0.730715 7 6 0 1.190451 0.028776 -2.248856 8 14 0 0.103491 1.485349 -3.010167 9 6 0 -1.334928 2.058752 -1.925926 10 6 0 -0.662095 0.823940 -4.595595 11 6 0 1.138089 3.027257 -3.319631 12 14 0 2.936673 -0.007937 -3.096387 13 6 0 2.778629 0.085122 -4.968501 14 6 0 3.736896 -1.678359 -2.721542 15 6 0 4.050555 1.391600 -2.471305 16 6 0 1.140364 0.003473 3.557851 17 1 0 -0.938314 -0.012998 -0.503452 18 1 0 -0.908769 0.004569 1.925431 19 1 0 3.206190 -0.009022 2.002055 20 1 0 3.335276 -0.019407 -0.413530 21 1 0 0.658031 -0.866484 -2.586565 22 1 0 -1.806686 2.888846 -2.450434 23 1 0 -1.032725 2.433323 -0.952591 24 1 0 -2.106228 1.305296 -1.788094 25 1 0 -1.282480 1.597300 -5.045038 26 1 0 -1.311145 -0.025852 -4.390376 27 1 0 0.058899 0.514803 -5.342809 28 1 0 0.503127 3.782712 -3.779393 29 1 0 1.985398 2.878959 -3.978889 30 1 0 1.511192 3.450350 -2.389589 31 1 0 3.772886 -0.043226 -5.394125 32 1 0 2.390674 1.025703 -5.343356 33 1 0 2.160083 -0.716588 -5.364185 34 1 0 4.717714 -1.732130 -3.191160 35 1 0 3.140302 -2.488801 -3.136081 36 1 0 3.875127 -1.888365 -1.664335 37 1 0 4.927718 0.994134 -1.964044 38 1 0 3.557189 2.081582 -1.794085 39 1 0 4.415109 1.978028 -3.311207 40 1 0 0.119135 0.040874 3.899814 41 1 0 1.672965 0.873332 3.910465 42 1 0 1.610370 -0.900359 3.914282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363322 0.000000 3 N 2.360346 1.343984 0.000000 4 C 2.711227 2.319384 1.343316 0.000000 5 C 2.373420 2.716498 2.363617 1.364462 0.000000 6 C 1.404637 2.413308 2.793724 2.411049 1.404710 7 C 2.544672 3.803398 4.311621 3.823974 2.577765 8 Si 3.358285 4.619998 5.387802 5.160442 4.088194 9 C 3.119244 4.103614 5.129301 5.358826 4.681850 10 C 4.715584 6.051937 6.948694 6.751460 5.605009 11 C 4.634596 5.691185 6.175051 5.738341 4.698599 12 Si 4.267520 5.339768 5.460194 4.543174 3.187850 13 C 5.693332 6.915202 7.218112 6.390342 5.027123 14 C 4.918137 5.785101 5.692699 4.671621 3.501319 15 C 4.944785 5.748732 5.560341 4.470026 3.332566 16 C 3.736140 2.473135 1.495416 2.454751 3.726448 17 H 1.064926 2.089366 3.306968 3.775024 3.355827 18 H 2.129123 1.068573 2.061159 3.269546 3.784271 19 H 3.779942 3.269207 2.059271 1.069604 2.130508 20 H 3.360871 3.779107 3.303912 2.082917 1.064317 21 H 2.806086 4.097000 4.754377 4.407317 3.251335 22 H 4.196924 5.114126 6.118885 6.346418 5.666713 23 H 2.809807 3.514405 4.445940 4.769986 4.310673 24 H 3.055696 4.008918 5.207630 5.612659 5.015345 25 H 5.445046 6.727793 7.679469 7.559565 6.467830 26 H 4.582048 5.901255 6.905524 6.838132 5.763007 27 H 5.367877 6.726120 7.502584 7.135086 5.884205 28 H 5.370834 6.403871 6.989403 6.674147 5.702421 29 H 5.297336 6.385095 6.744465 6.118048 4.968665 30 H 4.460801 5.317232 5.644260 5.197293 4.319896 31 H 6.582790 7.739485 7.905279 6.952531 5.612797 32 H 5.942966 7.193534 7.579104 6.827123 5.484296 33 H 5.827000 7.102029 7.529487 6.807583 5.454888 34 H 5.953201 6.782360 6.583683 5.463139 4.346707 35 H 5.088284 6.024970 6.098270 5.238742 4.099125 36 H 4.620881 5.267755 4.989296 3.920961 2.945184 37 H 5.397052 6.028438 5.611470 4.377030 3.400932 38 H 4.495033 5.191898 5.001094 4.016592 3.027715 39 H 5.862582 6.727332 6.592723 5.529800 4.402482 40 H 3.901848 2.539617 2.106123 3.326849 4.468982 41 H 4.342034 3.170087 2.110358 2.733911 4.031193 42 H 4.327302 3.148227 2.110414 2.756106 4.045456 6 7 8 9 10 6 C 0.000000 7 C 1.518965 0.000000 8 Si 2.943531 1.970452 0.000000 9 C 3.489203 3.256167 1.890349 0.000000 10 C 4.372134 3.093767 1.880735 3.017382 0.000000 11 C 3.999333 3.184366 1.882456 2.999371 3.118228 12 Si 2.935056 1.941378 3.203788 4.887511 3.986324 13 C 4.523696 3.149913 3.598898 5.483961 3.538854 14 C 3.626406 3.101955 4.826384 6.349992 5.396730 15 C 3.626621 3.175999 3.984780 5.453985 5.200376 16 C 4.289039 5.806978 6.812482 6.357913 8.390512 17 H 2.149808 2.753148 3.100649 2.544186 4.185976 18 H 3.391203 4.672471 5.251429 4.385685 6.576929 19 H 3.390461 4.704772 6.081303 6.350313 7.693272 20 H 2.159265 2.823299 4.410356 5.330750 5.846355 21 H 2.110237 1.094993 2.453175 3.600741 2.938786 22 H 4.523063 4.147705 2.435545 1.089367 3.189928 23 H 3.324559 3.522026 2.534416 1.085823 3.999870 24 H 3.715241 3.565095 2.531549 1.087013 3.193632 25 H 5.233578 4.048986 2.464579 3.153497 1.088560 26 H 4.438035 3.293489 2.487951 3.227948 1.088820 27 H 4.781079 3.330042 2.526889 4.000202 1.083387 28 H 4.923738 4.111812 2.455462 3.128230 3.283026 29 H 4.424348 3.427609 2.534195 3.988980 3.407733 30 H 3.859455 3.439455 2.495589 3.201863 4.060500 31 H 5.326402 4.070242 4.635111 6.522000 4.588974 32 H 4.877490 3.465592 3.299432 5.160051 3.149484 33 H 4.782940 3.346793 3.823545 5.633758 3.305850 34 H 4.621902 4.053432 5.628141 7.253004 6.119499 35 H 3.955451 3.305644 5.003193 6.494028 5.250015 36 H 3.394133 3.350310 5.236262 6.541623 6.044441 37 H 4.055926 3.870426 4.960728 6.352606 6.180617 38 H 3.332902 3.165799 3.709768 4.893947 5.218475 39 H 4.581849 3.914919 4.350104 5.915103 5.362794 40 H 4.755272 6.241315 7.059362 6.334460 8.567117 41 H 4.750116 6.235650 7.122707 6.672039 8.820884 42 H 4.745433 6.246911 7.477317 7.179077 8.975260 11 12 13 14 15 11 C 0.000000 12 Si 3.535130 0.000000 13 C 3.750507 1.881077 0.000000 14 C 5.408728 1.889756 3.012801 0.000000 15 C 3.446373 1.894772 3.092033 3.096070 0.000000 16 C 7.512858 6.892441 8.682699 7.000094 6.837166 17 H 4.635241 4.662496 5.810504 5.436078 5.543840 18 H 6.390379 6.325048 7.818548 6.782979 6.771265 19 H 6.466558 5.105560 6.984291 5.037926 4.762945 20 H 4.749233 2.712330 4.590048 2.870599 2.595574 21 H 3.991122 2.487817 3.328079 3.186969 4.076941 22 H 3.073493 5.595361 5.935203 7.187779 6.045614 23 H 3.266201 5.129497 6.013984 6.540979 5.406609 24 H 3.979491 5.372808 5.955304 6.626887 6.195176 25 H 3.298630 4.916837 4.334183 6.428275 5.925173 26 H 4.057920 4.440573 4.131924 5.567630 5.868546 27 H 3.401518 3.687989 2.778789 5.020824 4.994760 28 H 1.088701 4.556058 4.501562 6.434253 4.473562 29 H 1.083765 3.165108 3.068236 5.041609 2.958026 30 H 1.087746 3.806745 4.425149 5.600679 3.270090 31 H 4.546817 2.445424 1.089117 3.133314 3.267828 32 H 3.109767 2.532864 1.084305 3.999773 3.337329 33 H 4.386461 2.499637 1.087154 3.224113 4.048097 34 H 5.956675 2.480711 3.197091 1.088777 3.274291 35 H 5.871068 2.489524 3.180197 1.088386 4.040792 36 H 5.864701 2.543123 4.001809 1.086691 3.382329 37 H 4.509157 2.500121 3.804162 3.022264 1.088444 38 H 3.012248 2.539118 3.830004 3.876807 1.085409 39 H 3.440903 2.485151 3.001297 3.765215 1.087304 40 H 7.878905 7.542396 9.258611 7.738625 7.607345 41 H 7.563054 7.174229 8.982194 7.399625 6.829973 42 H 8.244921 7.190617 9.013314 7.011530 7.209945 16 17 18 19 20 16 C 0.000000 17 H 4.562385 0.000000 18 H 2.619874 2.429126 0.000000 19 H 2.586174 4.842985 4.115695 0.000000 20 H 4.537624 4.274541 4.845950 2.419054 0.000000 21 H 6.224413 2.759731 4.855070 5.318251 3.550670 22 H 7.287658 3.600764 5.317283 7.304192 6.248734 23 H 5.565121 2.489001 3.767920 5.715189 5.038443 24 H 6.388601 2.179960 4.112915 6.656910 5.766648 25 H 9.078554 4.830891 7.159880 8.508228 6.737082 26 H 8.317756 3.904785 6.328684 7.827501 6.115928 27 H 8.980689 4.969143 7.350104 8.007925 5.942880 28 H 8.277914 5.216987 6.986618 7.423539 5.814311 29 H 8.110793 5.384252 7.176303 6.752959 4.788996 30 H 6.884077 4.642453 6.029014 5.841815 4.389909 31 H 9.331142 6.790803 8.688847 7.417936 4.999839 32 H 9.046531 5.965378 8.047627 7.462626 5.127155 33 H 9.008942 5.807050 7.942066 7.473719 5.135769 34 H 7.833192 6.493831 7.800829 5.676556 3.543978 35 H 7.417541 5.449353 6.944838 5.705619 3.680789 36 H 6.191058 5.294702 6.273378 4.173945 2.312780 37 H 6.768809 6.128456 7.083207 4.438458 2.442791 38 H 6.229189 5.124700 6.171999 4.347931 2.523754 39 H 7.861728 6.364496 7.724026 5.800051 3.681347 40 H 1.077611 4.528781 2.226229 3.624071 5.380719 41 H 1.079192 5.204519 3.370528 2.602183 4.717753 42 H 1.079287 5.176830 3.334739 2.645324 4.741449 21 22 23 24 25 21 H 0.000000 22 H 4.493980 0.000000 23 H 4.051821 1.746439 0.000000 24 H 3.604901 1.742426 1.767178 0.000000 25 H 3.984959 2.945310 4.184428 3.372167 0.000000 26 H 2.799651 3.536156 4.235968 3.029189 1.750436 27 H 3.140668 4.181186 4.913897 4.236585 1.749218 28 H 4.802276 2.810758 3.488624 4.112371 3.092940 29 H 4.210560 4.088542 4.297225 4.900756 3.668563 30 H 4.404740 3.365605 3.093674 4.248385 4.276658 31 H 4.273461 6.956578 6.996744 7.027514 5.326342 32 H 3.765942 5.427534 5.742811 5.739354 3.729313 33 H 3.161297 6.101176 6.291115 5.922656 4.160189 34 H 4.194747 8.029313 7.445115 7.600048 7.108044 35 H 3.015883 7.339066 6.812422 6.613496 6.316750 36 H 3.499208 7.464763 6.578038 6.781696 7.083779 37 H 4.698899 7.012753 6.214595 7.043023 6.958656 38 H 4.210017 5.463847 4.679653 5.716376 5.850267 39 H 4.767807 6.346751 5.953928 6.730548 5.967717 40 H 6.571669 7.221176 5.531405 6.237252 9.186804 41 H 6.802092 7.525377 5.779589 6.851457 9.458320 42 H 6.570320 8.157447 6.464197 7.155075 9.740446 26 27 28 29 30 26 H 0.000000 27 H 1.753984 0.000000 28 H 4.262634 3.649772 0.000000 29 H 4.412986 3.340795 1.747483 0.000000 30 H 4.904357 4.410000 1.748775 1.754205 0.000000 31 H 5.182199 3.756026 5.285498 3.706369 5.132988 32 H 3.964518 2.387089 3.689162 2.336788 3.921370 33 H 3.670810 2.435520 5.049829 3.857139 5.160683 34 H 6.379392 5.602041 6.965791 5.417399 6.146738 35 H 5.239728 4.835942 6.833771 5.554906 6.203609 36 H 6.147981 5.819793 6.928562 5.626333 5.883541 37 H 6.771327 5.945689 5.536124 4.033537 4.229271 38 H 5.906157 5.223627 4.020272 2.807082 2.532638 39 H 6.161990 5.024440 4.333554 2.675999 3.383762 40 H 8.412931 9.254962 8.550966 8.579723 7.288275 41 H 8.866645 9.399832 8.304633 8.146292 6.808662 42 H 8.846883 9.492285 9.074677 8.759341 7.660110 31 32 33 34 35 31 H 0.000000 32 H 1.748056 0.000000 33 H 1.747984 1.757607 0.000000 34 H 2.932260 4.201512 3.506399 0.000000 35 H 3.388179 4.217315 3.010982 1.750375 0.000000 36 H 4.162490 4.922458 4.243033 1.750873 1.751151 37 H 3.764997 4.225795 4.706095 2.997070 4.086485 38 H 4.185884 3.882392 4.746291 4.224102 4.781543 39 H 2.972619 3.022399 4.069498 3.724413 4.648480 40 H 9.986705 9.569012 9.516349 8.635531 8.064151 41 H 9.582543 9.282862 9.422540 8.154263 7.944233 42 H 9.594664 9.488016 9.296553 7.799663 7.387250 36 37 38 39 40 36 H 0.000000 37 H 3.083272 0.000000 38 H 3.984771 1.757777 0.000000 39 H 4.237070 1.745183 1.745969 0.000000 40 H 6.984926 7.643036 6.957385 8.614336 0.000000 41 H 6.599612 6.716983 6.127974 7.803349 1.762807 42 H 6.101331 7.010607 6.728115 8.267972 1.763494 41 42 41 H 0.000000 42 H 1.774799 0.000000 Interatomic angles: C1-C2-N3=121.3454 C2-N3-C4=119.3309 N3-C4-C5=121.5927 C2-C1-C6=121.3468 C1-C6-C7=120.9582 C6-C7-Si8=114.4164 C7-Si8-C9=114.9843 C7-Si8-C10=106.8751 C9-Si8-C10=106.286 C7-Si8-C11=111.4581 C9-Si8-C11=105.3099 C10-Si8-C11=111.913 C6-C7-Si12=115.4924 Si8-C7-Si12=109.9674 C7-Si12-C13=110.9758 C7-Si12-C14=108.1199 C13-Si12-C14=106.0644 C7-Si12-C15=111.7641 C13-Si12-C15=109.9486 C14-Si12-C15=109.7873 C2-N3-C16=121.0594 C4-N3-C16=119.6092 C2-C1-H17=118.2135 C6-C1-H17=120.4159 C1-C2-H18=121.738 N3-C2-H18=116.916 N3-C4-H19=116.7194 C5-C4-H19=121.6878 C4-C5-H20=117.5644 C6-C7-H21=106.5369 Si8-C7-H21=102.5325 Si12-C7-H21=106.6935 Si8-C9-H22=106.5291 Si8-C9-H23=114.0169 H22-C9-H23=106.8139 Si8-C9-H24=113.7282 H22-C9-H24=106.3763 H23-C9-H24=108.8402 Si8-C10-H25=109.2808 Si8-C10-H26=110.9924 H25-C10-H26=107.0119 Si8-C10-H27=114.2584 H25-C10-H27=107.2915 H26-C10-H27=107.698 Si8-C11-H28=108.497 Si8-C11-H29=114.6837 H28-C11-H29=107.1002 Si8-C11-H30=111.5032 H28-C11-H30=106.9312 H29-C11-H30=107.7681 Si12-C13-H31=107.8427 Si12-C13-H32=114.6477 H31-C13-H32=107.0827 Si12-C13-H33=111.9347 H31-C13-H33=106.8738 H32-C13-H33=108.0771 Si12-C14-H34=109.8502 Si12-C14-H35=110.5203 H34-C14-H35=107.0219 Si12-C14-H36=114.6871 H34-C14-H36=107.1869 H35-C14-H36=107.2395 Si12-C15-H37=110.9638 Si12-C15-H38=114.0893 H37-C15-H38=107.9186 Si12-C15-H39=109.9161 H37-C15-H39=106.6636 H38-C15-H39=106.9484 N3-C16-H40=108.7923 N3-C16-H41=109.0349 H40-C16-H41=109.6356 N3-C16-H42=109.0337 H40-C16-H42=109.6917 H41-C16-H42=110.6204 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.758366 1.028434 -0.785873 2 6 0 -3.102947 0.996929 -0.562807 3 7 0 -3.689904 -0.060873 0.022708 4 6 0 -2.937617 -1.112057 0.388185 5 6 0 -1.589091 -1.132383 0.181256 6 6 0 -0.933359 -0.051731 -0.431456 7 6 0 0.569950 0.012145 -0.639396 8 14 0 1.426128 1.627074 0.096566 9 6 0 0.307962 3.147878 0.197962 10 6 0 2.829415 2.081065 -1.070414 11 6 0 2.038110 1.342052 1.853802 12 14 0 1.556764 -1.568356 -0.094268 13 6 0 3.401954 -1.342637 -0.381969 14 6 0 1.026391 -3.003836 -1.202995 15 6 0 1.234343 -2.006639 1.720702 16 6 0 -5.164924 -0.087202 0.267437 17 1 0 -1.347487 1.886133 -1.265038 18 1 0 -3.737898 1.810558 -0.839740 19 1 0 -3.447656 -1.931217 0.849586 20 1 0 -1.055187 -1.996895 0.498016 21 1 0 0.731001 0.127621 -1.716307 22 1 0 0.898486 3.936280 0.663174 23 1 0 -0.572924 3.008243 0.817280 24 1 0 -0.001626 3.528623 -0.771979 25 1 0 3.324740 2.978816 -0.704820 26 1 0 2.450900 2.308907 -2.065574 27 1 0 3.587814 1.314375 -1.174064 28 1 0 2.539820 2.245760 2.195664 29 1 0 2.743406 0.526158 1.960677 30 1 0 1.213002 1.159427 2.538665 31 1 0 3.892731 -2.288917 -0.158657 32 1 0 3.867729 -0.587401 0.241241 33 1 0 3.625491 -1.108424 -1.419794 34 1 0 1.569723 -3.905623 -0.925495 35 1 0 1.269272 -2.792772 -2.242728 36 1 0 -0.033121 -3.241793 -1.161671 37 1 0 0.757188 -2.981090 1.807169 38 1 0 0.618253 -1.285165 2.247979 39 1 0 2.176786 -2.072096 2.258984 40 1 0 -5.588243 0.847342 -0.062222 41 1 0 -5.344190 -0.213841 1.324073 42 1 0 -5.600088 -0.901059 -0.292144 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5698988 0.3042922 0.2323325 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1425.2218220141 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.66168994 A.U. after 8 cycles Convg = 0.8364D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000400266 -0.010646119 -0.000339924 2 6 -0.000001392 -0.000011699 -0.000004121 3 7 0.000002053 -0.000000092 0.000001228 4 6 -0.000001746 -0.000003868 0.000000929 5 6 0.000001305 -0.000008980 -0.000001214 6 6 0.000409674 0.011742757 0.000384378 7 6 0.000225932 0.006239641 0.000153924 8 14 0.000006275 0.000017649 0.000010101 9 6 -0.000007154 0.000005524 0.000006619 10 6 0.000008589 -0.000003599 -0.000000890 11 6 0.000026121 -0.000007794 0.000005408 12 14 -0.000288551 -0.007281932 -0.000233036 13 6 -0.000009478 -0.000009898 -0.000007092 14 6 0.000000904 0.000002752 -0.000007505 15 6 0.000044550 -0.000027202 -0.000066236 16 6 -0.000011522 -0.000002740 0.000001204 17 1 -0.000006100 0.000000119 0.000000715 18 1 -0.000000528 0.000003803 0.000000288 19 1 0.000000231 -0.000001319 -0.000001862 20 1 0.000004418 -0.000003324 -0.000005640 21 1 0.000015105 -0.000009201 0.000011148 22 1 -0.000007854 -0.000012877 0.000000683 23 1 0.000019098 -0.000004569 0.000012912 24 1 -0.000002364 -0.000000845 0.000003764 25 1 0.000001981 0.000001550 0.000001081 26 1 -0.000001752 -0.000001533 0.000001788 27 1 -0.000004058 0.000002135 -0.000001078 28 1 0.000007399 -0.000003742 -0.000010350 29 1 0.000004185 -0.000000733 0.000015832 30 1 0.000004512 0.000003613 0.000007451 31 1 0.000002304 0.000002409 0.000001128 32 1 0.000003772 -0.000021979 0.000002743 33 1 0.000004297 -0.000004701 -0.000008875 34 1 -0.000000695 -0.000003054 -0.000000193 35 1 -0.000001586 0.000001546 -0.000001185 36 1 0.000007426 0.000005944 0.000002278 37 1 0.000007530 0.000007014 0.000009968 38 1 -0.000053184 0.000032911 0.000015830 39 1 -0.000020677 -0.000006150 0.000036344 40 1 0.000002854 0.000003808 -0.000005950 41 1 0.000005188 0.000000552 0.000010867 42 1 0.000003204 0.000004219 -0.000003459 ------------------------------------------------------------------- Cartesian Forces: Max 0.011742757 RMS 0.001652352 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000008( 1) 3 N 2 0.000003( 2) 1 -0.000012( 42) 4 C 3 0.000008( 3) 2 -0.000008( 43) 1 -0.000072( 82) 0 5 C 4 0.000007( 4) 3 0.000008( 44) 2 -0.000026( 83) 0 6 C 1 0.000008( 5) 2 -0.000029( 45) 3 -0.000080( 84) 0 7 C 6 0.000003( 6) 1 0.000003( 46) 2 -0.000052( 85) 0 8 Si 7 -0.000055( 7) 6 -0.000185( 47) 1 0.000246( 86) 0 9 C 8 0.000009( 8) 7 -0.000122( 48) 6 0.000037( 87) 0 10 C 8 -0.000002( 9) 7 -0.000004( 49) 6 -0.000004( 88) 0 11 C 8 0.000013( 10) 7 -0.000176( 50) 6 -0.000036( 89) 0 12 Si 7 -0.000023( 11) 6 0.000059( 51) 1 0.024009( 90) 0 13 C 12 0.000010( 12) 7 0.000029( 52) 6 -0.000125( 91) 0 14 C 12 -0.000005( 13) 7 0.000033( 53) 6 -0.000008( 92) 0 15 C 12 -0.000009( 14) 7 -0.000141( 54) 6 -0.000084( 93) 0 16 C 3 0.000003( 15) 2 -0.000013( 55) 1 -0.000002( 94) 0 17 H 1 0.000005( 16) 2 -0.000007( 56) 3 0.000000( 95) 0 18 H 2 0.000001( 17) 1 0.000000( 57) 6 -0.000007( 96) 0 19 H 4 -0.000001( 18) 3 0.000003( 58) 2 0.000002( 97) 0 20 H 5 0.000006( 19) 4 0.000006( 59) 3 0.000006( 98) 0 21 H 7 -0.000003( 20) 6 -0.000023( 60) 1 -0.000035( 99) 0 22 H 9 -0.000007( 21) 8 0.000009( 61) 7 0.000025( 100) 0 23 H 9 0.000015( 22) 8 -0.000033( 62) 7 -0.000014( 101) 0 24 H 9 0.000003( 23) 8 0.000006( 63) 7 0.000004( 102) 0 25 H 10 0.000000( 24) 8 -0.000005( 64) 7 0.000003( 103) 0 26 H 10 0.000003( 25) 8 -0.000003( 65) 7 0.000001( 104) 0 27 H 10 -0.000003( 26) 8 0.000006( 66) 7 -0.000004( 105) 0 28 H 11 -0.000003( 27) 8 0.000008( 67) 7 -0.000024( 106) 0 29 H 11 -0.000006( 28) 8 0.000004( 68) 7 -0.000028( 107) 0 30 H 11 0.000009( 29) 8 0.000002( 69) 7 0.000002( 108) 0 31 H 13 0.000001( 30) 12 -0.000004( 70) 7 -0.000005( 109) 0 32 H 13 -0.000021( 31) 12 0.000011( 71) 7 -0.000008( 110) 0 33 H 13 0.000004( 32) 12 0.000015( 72) 7 -0.000013( 111) 0 34 H 14 0.000000( 33) 12 0.000005( 73) 7 -0.000003( 112) 0 35 H 14 0.000000( 34) 12 -0.000005( 74) 7 0.000001( 113) 0 36 H 14 0.000002( 35) 12 -0.000006( 75) 7 -0.000017( 114) 0 37 H 15 0.000008( 36) 12 0.000022( 76) 7 -0.000010( 115) 0 38 H 15 0.000055( 37) 12 -0.000054( 77) 7 -0.000039( 116) 0 39 H 15 -0.000038( 38) 12 0.000018( 78) 7 0.000030( 117) 0 40 H 16 -0.000004( 39) 3 -0.000010( 79) 2 -0.000008( 118) 0 41 H 16 0.000007( 40) 3 0.000019( 80) 2 -0.000008( 119) 0 42 H 16 -0.000003( 41) 3 -0.000005( 81) 2 0.000009( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.024008577 RMS 0.002192112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 26 out of a maximum of 130 on scan point 8 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 17 18 20 19 22 21 24 23 25 26 Trust test= 6.35D-01 RLast= 4.32D-02 DXMaxT set to 7.07D-02 Eigenvalues --- -0.00021 0.00169 0.00173 0.00340 0.00570 Eigenvalues --- 0.00710 0.00980 0.02349 0.03593 0.04084 Eigenvalues --- 0.04941 0.06901 0.07569 0.07716 0.07776 Eigenvalues --- 0.07950 0.08006 0.08123 0.08180 0.08286 Eigenvalues --- 0.08453 0.08681 0.09068 0.09336 0.09655 Eigenvalues --- 0.09828 0.10585 0.13137 0.13271 0.15843 Eigenvalues --- 0.16755 0.17707 0.17833 0.18321 0.18609 Eigenvalues --- 0.18714 0.19326 0.19608 0.19884 0.20071 Eigenvalues --- 0.20521 0.20846 0.21254 0.21781 0.22294 Eigenvalues --- 0.23062 0.24303 0.26108 0.27542 0.28275 Eigenvalues --- 0.29933 0.30118 0.30225 0.30633 0.31093 Eigenvalues --- 0.31446 0.31531 0.31737 0.32305 0.32465 Eigenvalues --- 0.32609 0.32929 0.33146 0.33598 0.33743 Eigenvalues --- 0.33823 0.34111 0.34248 0.34541 0.35098 Eigenvalues --- 0.35137 0.35714 0.36233 0.36404 0.37624 Eigenvalues --- 0.37840 0.38333 0.38347 0.38364 0.38405 Eigenvalues --- 0.38441 0.38500 0.38522 0.38554 0.38587 Eigenvalues --- 0.38619 0.38758 0.38985 0.39186 0.39289 Eigenvalues --- 0.39454 0.39522 0.39878 0.40059 0.40566 Eigenvalues --- 0.40750 0.41144 0.41245 0.41314 0.41395 Eigenvalues --- 0.41619 0.43911 0.44724 0.46452 0.47271 Eigenvalues --- 0.48962 0.49577 0.50122 0.51850 0.56236 Eigenvalues --- 0.58132 0.60310 0.61848 0.76023 0.84100 Eigenvalues --- 0.96200 2.12198 3.47136 24.160151000.00000 RFO step: Lambda=-2.11287484D-04. Quartic linear search produced a step of -0.29159. Maximum step size ( 0.071) exceeded in Quadratic search. -- Step size scaled by 0.005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57631 -0.00001 0.00002 -0.00001 0.00001 2.57632 r2 2.53976 0.00000 -0.00003 -0.00001 -0.00004 2.53972 r3 2.53850 0.00001 0.00003 0.00003 0.00006 2.53856 r4 2.57846 0.00001 -0.00002 -0.00003 -0.00005 2.57841 r5 2.65438 0.00001 -0.00002 0.00002 0.00000 2.65438 r6 2.87043 0.00000 0.00006 -0.00010 -0.00004 2.87039 r7 3.72361 -0.00005 -0.00011 0.00017 0.00007 3.72368 r8 3.57224 0.00001 0.00002 -0.00003 -0.00001 3.57224 r9 3.55407 0.00000 -0.00001 -0.00003 -0.00003 3.55404 r10 3.55733 0.00001 -0.00001 0.00008 0.00007 3.55739 r11 3.66867 -0.00002 0.00002 -0.00006 -0.00004 3.66863 r12 3.55472 0.00001 0.00002 0.00006 0.00008 3.55480 r13 3.57112 -0.00001 0.00000 0.00002 0.00002 3.57114 r14 3.58060 -0.00001 -0.00001 -0.00010 -0.00010 3.58050 r15 2.82593 0.00000 0.00000 0.00001 0.00000 2.82593 r16 2.01242 0.00001 -0.00001 0.00002 0.00001 2.01242 r17 2.01931 0.00000 0.00000 -0.00001 -0.00001 2.01930 r18 2.02126 0.00000 0.00000 0.00001 0.00001 2.02127 r19 2.01127 0.00001 0.00000 0.00000 0.00000 2.01127 r20 2.06924 0.00000 -0.00001 -0.00010 -0.00011 2.06912 r21 2.05860 -0.00001 0.00000 -0.00002 -0.00002 2.05859 r22 2.05191 0.00002 0.00000 0.00004 0.00004 2.05195 r23 2.05416 0.00000 0.00001 -0.00004 -0.00003 2.05413 r24 2.05708 0.00000 0.00001 -0.00001 -0.00001 2.05707 r25 2.05757 0.00000 0.00001 0.00001 0.00002 2.05759 r26 2.04730 0.00000 -0.00003 0.00003 0.00001 2.04731 r27 2.05735 0.00000 -0.00001 0.00001 0.00000 2.05735 r28 2.04802 -0.00001 -0.00001 -0.00011 -0.00012 2.04790 r29 2.05554 0.00001 0.00002 0.00003 0.00005 2.05559 r30 2.05813 0.00000 0.00000 0.00001 0.00001 2.05814 r31 2.04904 -0.00002 -0.00002 -0.00010 -0.00012 2.04892 r32 2.05442 0.00000 0.00001 0.00006 0.00008 2.05450 r33 2.05749 0.00000 0.00000 0.00001 0.00001 2.05750 r34 2.05675 0.00000 0.00000 0.00000 0.00000 2.05675 r35 2.05355 0.00000 -0.00001 0.00000 -0.00001 2.05354 r36 2.05686 0.00001 0.00000 0.00000 0.00000 2.05686 r37 2.05113 0.00005 0.00010 0.00024 0.00034 2.05147 r38 2.05471 -0.00004 -0.00010 -0.00020 -0.00031 2.05440 r39 2.03639 0.00000 -0.00001 -0.00002 -0.00003 2.03636 r40 2.03938 0.00001 0.00002 -0.00008 -0.00006 2.03931 r41 2.03956 0.00000 -0.00001 0.00010 0.00009 2.03965 a1 2.11788 -0.00001 0.00002 0.00001 0.00002 2.11790 a2 2.08272 -0.00001 -0.00001 0.00000 -0.00001 2.08270 a3 2.12219 0.00001 -0.00001 0.00001 0.00000 2.12220 a4 2.11790 -0.00003 0.00000 0.00000 0.00000 2.11790 a5 2.11112 0.00000 0.00006 0.00000 0.00006 2.11118 a6 1.99694 -0.00019 -0.00014 -0.00069 -0.00082 1.99612 a7 2.00686 -0.00012 0.00007 0.00003 0.00009 2.00695 a8 1.86532 0.00000 0.00000 -0.00039 -0.00039 1.86493 a9 1.94531 -0.00018 -0.00023 0.00003 -0.00020 1.94511 a10 2.01572 0.00006 -0.00001 0.00026 0.00025 2.01597 a11 1.93689 0.00003 0.00004 -0.00023 -0.00019 1.93671 a12 1.88705 0.00003 0.00009 0.00054 0.00063 1.88768 a13 1.95065 -0.00014 -0.00007 -0.00048 -0.00055 1.95011 a14 2.11289 -0.00001 0.00009 0.00015 0.00024 2.11313 a15 2.06321 -0.00001 -0.00004 -0.00001 -0.00005 2.06316 a16 2.12473 0.00000 -0.00003 -0.00002 -0.00005 2.12468 a17 2.03714 0.00000 -0.00001 -0.00002 -0.00003 2.03711 a18 2.05189 0.00001 0.00000 0.00005 0.00005 2.05194 a19 1.85942 -0.00002 0.00001 0.00023 0.00024 1.85966 a20 1.85928 0.00001 -0.00002 0.00014 0.00012 1.85940 a21 1.98997 -0.00003 0.00009 -0.00035 -0.00025 1.98972 a22 1.98493 0.00001 -0.00010 0.00019 0.00009 1.98502 a23 1.90731 0.00000 0.00000 0.00035 0.00035 1.90766 a24 1.93718 0.00000 -0.00019 -0.00030 -0.00048 1.93670 a25 1.99419 0.00001 0.00019 -0.00004 0.00015 1.99434 a26 1.89363 0.00001 0.00012 -0.00010 0.00002 1.89365 a27 2.00161 0.00000 -0.00010 0.00034 0.00025 2.00186 a28 1.94610 0.00000 -0.00003 -0.00018 -0.00021 1.94588 a29 1.88221 0.00000 -0.00005 -0.00002 -0.00007 1.88214 a30 2.00098 0.00001 0.00003 0.00046 0.00049 2.00147 a31 1.95363 0.00001 0.00002 -0.00030 -0.00027 1.95336 a32 1.91725 0.00001 -0.00005 -0.00030 -0.00035 1.91689 a33 1.92894 -0.00001 -0.00003 0.00034 0.00031 1.92925 a34 2.00167 -0.00001 0.00009 0.00002 0.00011 2.00178 a35 1.93668 0.00002 0.00013 0.00035 0.00048 1.93716 a36 1.99123 -0.00005 -0.00026 -0.00113 -0.00139 1.98985 a37 1.91840 0.00002 0.00014 0.00073 0.00087 1.91927 a38 1.89878 -0.00001 0.00000 -0.00004 -0.00004 1.89874 a39 1.90302 0.00002 0.00003 -0.00008 -0.00005 1.90296 a40 1.90300 -0.00001 -0.00002 0.00013 0.00010 1.90310 d1 -0.00723 -0.00007 0.00006 -0.00018 -0.00012 -0.00735 d2 0.00164 -0.00003 -0.00004 0.00019 0.00015 0.00179 d3 0.01703 -0.00008 0.00000 0.00002 0.00003 0.01706 d4 3.17926 -0.00005 -0.00008 0.00005 -0.00002 3.17923 d6 5.80696 0.00004 -0.00048 0.00188 0.00140 5.80836 d7 3.75291 0.00000 -0.00033 0.00149 0.00116 3.75407 d8 1.61373 -0.00004 -0.00034 0.00154 0.00120 1.61493 d10 3.15694 -0.00013 -0.00057 -0.00147 -0.00204 3.15490 d11 1.13358 -0.00001 -0.00047 -0.00101 -0.00148 1.13210 d12 5.30591 -0.00008 -0.00045 -0.00070 -0.00114 5.30477 d13 3.13888 0.00000 -0.00064 0.00332 0.00268 3.14156 d14 3.12774 0.00000 0.00001 0.00017 0.00018 3.12792 d15 3.15360 -0.00001 -0.00002 -0.00021 -0.00023 3.15337 d16 3.14254 0.00000 -0.00002 0.00017 0.00015 3.14269 d17 3.13913 0.00001 0.00001 -0.00013 -0.00012 3.13901 d18 5.20569 -0.00003 0.00015 0.00095 0.00109 5.20679 d19 3.09498 0.00003 0.00072 -0.00071 0.00001 3.09499 d20 1.04329 -0.00001 0.00064 -0.00082 -0.00019 1.04311 d21 5.13444 0.00000 0.00059 -0.00062 -0.00003 5.13442 d22 3.13096 0.00000 0.00222 0.00542 0.00764 3.13860 d23 1.07515 0.00000 0.00234 0.00535 0.00769 1.08284 d24 5.22886 0.00000 0.00235 0.00572 0.00807 5.23693 d25 3.09806 -0.00002 -0.00057 -0.00525 -0.00582 3.09224 d26 1.00944 -0.00003 -0.00058 -0.00534 -0.00592 1.00352 d27 5.14895 0.00000 -0.00046 -0.00540 -0.00586 5.14309 d28 3.24267 -0.00001 -0.00038 -0.00218 -0.00256 3.24011 d29 1.16297 -0.00001 -0.00034 -0.00249 -0.00283 1.16013 d30 5.28961 -0.00001 -0.00039 -0.00246 -0.00285 5.28676 d31 3.13441 0.00000 -0.00037 -0.00630 -0.00667 3.12775 d32 1.07723 0.00000 -0.00030 -0.00628 -0.00658 1.07065 d33 5.24238 -0.00002 -0.00036 -0.00682 -0.00718 5.23520 d34 2.04456 -0.00001 0.00075 -0.00058 0.00018 2.04473 d35 -0.08745 -0.00004 0.00087 -0.00016 0.00070 -0.08674 d36 4.09947 0.00003 0.00102 0.00031 0.00134 4.10081 d37 -0.03448 -0.00001 0.00682 -0.04021 -0.03339 -0.06787 d38 4.16250 -0.00001 0.00667 -0.03919 -0.03251 4.12999 d39 2.05290 0.00001 0.00663 -0.03922 -0.03259 2.02031 d5 7.16994 0.00025 0.00044 0.00149 0.00192 7.17186 d9 3.14159 0.02401 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000246 0.002500 YES RMS Force 0.000044 0.001667 YES Maximum Displacement 0.033391 0.010000 NO RMS Displacement 0.005564 0.006667 YES Predicted change in Energy=-2.171110D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.363328( 1) 3 3 N 2 1.343962( 2) 1 121.347( 42) 4 4 C 3 1.343346( 3) 2 119.330( 43) 1 -0.421( 82) 0 5 5 C 4 1.364433( 4) 3 121.593( 44) 2 0.103( 83) 0 6 6 C 1 1.404639( 5) 2 121.347( 45) 3 0.978( 84) 0 7 7 C 6 1.518946( 6) 1 120.962( 46) 2 182.157( 85) 0 8 8 Si 7 1.970487( 7) 6 114.369( 47) 1 410.917( 86) 0 9 9 C 8 1.890346( 8) 7 114.990( 48) 6 332.794( 87) 0 10 10 C 8 1.880718( 9) 7 106.853( 49) 6 215.092( 88) 0 11 11 C 8 1.882492( 10) 7 111.446( 50) 6 92.528( 89) 0 12 12 Si 7 1.941357( 11) 6 115.507( 51) 1 180.000( 90) 0 13 13 C 12 1.881119( 12) 7 110.965( 52) 6 180.763( 91) 0 14 14 C 12 1.889766( 13) 7 108.156( 53) 6 64.864( 92) 0 15 15 C 12 1.894717( 14) 7 111.733( 54) 6 303.941( 93) 0 16 16 C 3 1.495418( 15) 2 121.073( 55) 1 179.998( 94) 0 17 17 H 1 1.064929( 16) 2 118.210( 56) 3 179.217( 95) 0 18 18 H 2 1.068566( 17) 1 121.735( 57) 6 180.675( 96) 0 19 19 H 4 1.069611( 18) 3 116.718( 58) 2 180.063( 97) 0 20 20 H 5 1.064319( 19) 4 117.568( 59) 3 179.852( 98) 0 21 21 H 7 1.094932( 20) 6 106.551( 60) 1 298.327( 99) 0 22 22 H 9 1.089358( 21) 8 106.536( 61) 7 177.330(100) 0 23 23 H 9 1.085845( 22) 8 114.002( 62) 7 59.766(101) 0 24 24 H 9 1.086999( 23) 8 113.734( 63) 7 294.180(102) 0 25 25 H 10 1.088557( 24) 8 109.301( 64) 7 179.828(103) 0 26 26 H 10 1.088830( 25) 8 110.965( 65) 7 62.042(104) 0 27 27 H 10 1.083391( 26) 8 114.267( 66) 7 300.054(105) 0 28 28 H 11 1.088700( 27) 8 108.498( 67) 7 177.172(106) 0 29 29 H 11 1.083700( 28) 8 114.698( 68) 7 57.497(107) 0 30 30 H 11 1.087774( 29) 8 111.491( 69) 7 294.677(108) 0 31 31 H 13 1.089122( 30) 12 107.839( 70) 7 185.645(109) 0 32 32 H 13 1.084244( 31) 12 114.676( 71) 7 66.471(110) 0 33 33 H 13 1.087194( 32) 12 111.919( 72) 7 302.909(111) 0 34 34 H 14 1.088782( 33) 12 109.830( 73) 7 179.207(112) 0 35 35 H 14 1.088384( 34) 12 110.538( 74) 7 61.343(113) 0 36 36 H 14 1.086684( 35) 12 114.693( 75) 7 299.955(114) 0 37 37 H 15 1.088445( 36) 12 110.991( 76) 7 117.155(115) 0 38 38 H 15 1.085589( 37) 12 114.010( 77) 7 -4.970(116) 0 39 39 H 15 1.087142( 38) 12 109.966( 78) 7 234.959(117) 0 40 40 H 16 1.077597( 39) 3 108.790( 79) 2 -3.889(118) 0 41 41 H 16 1.079157( 40) 3 109.032( 80) 2 236.631(119) 0 42 42 H 16 1.079335( 41) 3 109.040( 81) 2 115.755(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.363328 3 7 0 1.147791 0.000000 2.062476 4 6 0 2.318999 -0.008610 1.404619 5 6 0 2.373028 -0.015294 0.041273 6 6 0 1.199435 -0.020468 -0.730717 7 6 0 1.190544 0.028707 -2.248841 8 14 0 0.105998 1.487873 -3.008717 9 6 0 -1.329378 2.065103 -1.922481 10 6 0 -0.662964 0.827623 -4.592973 11 6 0 1.144180 3.027140 -3.319541 12 14 0 2.936588 -0.008035 -3.096688 13 6 0 2.777688 0.081441 -4.968947 14 6 0 3.738926 -1.677129 -2.720399 15 6 0 4.049124 1.392982 -2.472695 16 6 0 1.140653 0.000039 3.557877 17 1 0 -0.938346 -0.012829 -0.503403 18 1 0 -0.908790 0.004801 1.925387 19 1 0 3.206170 -0.009305 2.002111 20 1 0 3.335273 -0.019526 -0.413526 21 1 0 0.657203 -0.865849 -2.586765 22 1 0 -1.799913 2.896270 -2.446370 23 1 0 -1.024549 2.438900 -0.949643 24 1 0 -2.102417 1.313695 -1.783323 25 1 0 -1.276104 1.604503 -5.046264 26 1 0 -1.319540 -0.015773 -4.385271 27 1 0 0.056294 0.509285 -5.338000 28 1 0 0.512052 3.782157 -3.783902 29 1 0 1.993585 2.875611 -3.975250 30 1 0 1.514634 3.452470 -2.389428 31 1 0 3.772293 -0.044189 -5.394582 32 1 0 2.386205 1.019738 -5.345675 33 1 0 2.161961 -0.723332 -5.362916 34 1 0 4.716689 -1.732555 -3.196165 35 1 0 3.139855 -2.489295 -3.127928 36 1 0 3.884342 -1.882911 -1.663332 37 1 0 4.926836 0.997207 -1.965057 38 1 0 3.553904 2.082034 -1.795593 39 1 0 4.412592 1.980306 -3.312231 40 1 0 0.121192 0.069250 3.900109 41 1 0 1.700104 0.852027 3.912435 42 1 0 1.582295 -0.918891 3.912117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363328 0.000000 3 N 2.360346 1.343962 0.000000 4 C 2.711234 2.319383 1.343346 0.000000 5 C 2.373436 2.716491 2.363621 1.364433 0.000000 6 C 1.404639 2.413314 2.793746 2.411064 1.404748 7 C 2.544701 3.803417 4.311624 3.823948 2.577756 8 Si 3.358181 4.619499 5.386659 5.158912 4.086731 9 C 3.118947 4.102247 5.126490 5.355422 4.678909 10 C 4.713797 6.049958 6.946855 6.750000 5.603926 11 C 4.635955 5.692274 6.174925 5.737044 4.696971 12 Si 4.267680 5.339977 5.460480 4.543478 3.188174 13 C 5.693208 6.915193 7.218318 6.390685 5.027466 14 C 4.918628 5.785253 5.692332 4.670752 3.500601 15 C 4.944697 5.748989 5.561107 4.471170 3.333553 16 C 3.736252 2.473285 1.495418 2.454607 3.726324 17 H 1.064929 2.089340 3.306943 3.775032 3.355872 18 H 2.129093 1.068566 2.061151 3.269557 3.784260 19 H 3.779955 3.269199 2.059286 1.069611 2.130504 20 H 3.360867 3.779105 3.303944 2.082927 1.064319 21 H 2.805881 4.096931 4.754558 4.407673 3.251782 22 H 4.196759 5.112911 6.116128 6.343018 5.663833 23 H 2.810651 3.513939 4.442990 4.765730 4.306798 24 H 3.053882 4.005916 5.203827 5.608957 5.012481 25 H 5.446802 6.729468 7.680096 7.559153 6.467065 26 H 4.579523 5.898120 6.903724 6.838263 5.764490 27 H 5.362535 6.720888 7.497852 7.130987 5.880392 28 H 5.374461 6.407877 6.992068 6.675008 5.702265 29 H 5.295860 6.383097 6.740819 6.112906 4.963241 30 H 4.463522 5.319477 5.645668 5.198161 4.320941 31 H 6.582831 7.739605 7.905547 6.952875 5.613136 32 H 5.942229 7.193369 7.579858 6.828506 5.485497 33 H 5.827362 7.102086 7.529156 6.806983 5.454459 34 H 5.955197 6.785122 6.587267 5.467003 4.350027 35 H 5.083229 6.018859 6.091405 5.231787 4.092987 36 H 4.626028 5.272014 4.991564 3.921176 2.945800 37 H 5.397184 6.028788 5.612186 4.378037 3.401832 38 H 4.493245 5.190749 5.000894 4.017106 3.027760 39 H 5.862035 6.727067 6.593028 5.530605 4.403207 40 H 3.902606 2.540619 2.106086 3.326243 4.468616 41 H 4.350109 3.180291 2.110296 2.722658 4.023800 42 H 4.318874 3.137570 2.110527 2.767469 4.052799 6 7 8 9 10 6 C 0.000000 7 C 1.518946 0.000000 8 Si 2.942784 1.970487 0.000000 9 C 3.487807 3.256290 1.890346 0.000000 10 C 4.370904 3.093333 1.880718 3.017779 0.000000 11 C 3.999122 3.184203 1.882492 2.999297 3.118537 12 Si 2.935247 1.941357 3.202768 4.886218 3.986723 13 C 4.523700 3.149728 3.599790 5.484876 3.540654 14 C 3.626621 3.102659 4.826856 6.350487 5.399717 15 C 3.626715 3.175349 3.980524 5.448190 5.197978 16 C 4.289046 5.807003 6.812072 6.356089 8.388938 17 H 2.149846 2.753262 3.101509 2.546466 4.184110 18 H 3.391186 4.672467 5.251160 4.384955 6.574685 19 H 3.390496 4.704762 6.079556 6.346400 7.691929 20 H 2.159263 2.823220 4.408569 5.327438 5.845625 21 H 2.110355 1.094932 2.453952 3.602535 2.938632 22 H 4.521826 4.147863 2.435633 1.089358 3.190589 23 H 3.323029 3.521872 2.534240 1.085845 4.000101 24 H 3.713515 3.565318 2.531605 1.086999 3.194123 25 H 5.233810 4.048834 2.464834 3.158007 1.088557 26 H 4.438583 3.296487 2.487571 3.224201 1.088830 27 H 4.776449 3.325715 2.526988 4.000803 1.083391 28 H 4.924875 4.111588 2.455511 3.131139 3.280934 29 H 4.420966 3.424942 2.534362 3.989094 3.410732 30 H 3.861602 3.441940 2.495479 3.198630 4.060463 31 H 5.326518 4.070188 4.634791 6.521629 4.590657 32 H 4.877325 3.464410 3.298465 5.159129 3.146570 33 H 4.783068 3.347637 3.828663 5.639273 3.313377 34 H 4.623933 4.053784 5.627146 7.252545 6.119334 35 H 3.950565 3.303475 5.003636 6.493820 5.254497 36 H 3.398116 3.354646 5.239096 6.544986 6.050436 37 H 4.056203 3.870195 4.956860 6.346845 6.179042 38 H 3.331366 3.163393 3.703073 4.884960 5.213526 39 H 4.581669 3.914222 4.345270 5.908369 5.360060 40 H 4.755545 6.241373 7.052985 6.323776 8.562854 41 H 4.750871 6.236893 7.130766 6.685474 8.827607 42 H 4.744434 6.245703 7.474617 7.171094 8.968169 11 12 13 14 15 11 C 0.000000 12 Si 3.531951 0.000000 13 C 3.750471 1.881119 0.000000 14 C 5.405722 1.889766 3.012062 0.000000 15 C 3.438942 1.894717 3.093213 3.095668 0.000000 16 C 7.514136 6.892655 8.682929 6.998619 6.838662 17 H 4.637775 4.662646 5.810239 5.437080 5.543399 18 H 6.392065 6.325215 7.818430 6.783324 6.771343 19 H 6.464656 5.105921 6.984804 5.036622 4.764543 20 H 4.746365 2.712645 4.590529 2.869189 2.597102 21 H 3.991174 2.488265 3.326952 3.189522 4.076820 22 H 3.073636 5.593956 5.936421 7.188171 6.039189 23 H 3.265858 5.127173 6.014102 6.539722 5.399610 24 H 3.979478 5.372473 5.956683 6.629060 6.190556 25 H 3.295943 4.914051 4.331157 6.428785 5.918281 26 H 4.057711 4.446923 4.139735 5.578528 5.870697 27 H 3.405476 3.686081 2.779431 5.019364 4.993354 28 H 1.088700 4.551505 4.498082 6.430207 4.465233 29 H 1.083700 3.158566 3.067514 5.034711 2.946370 30 H 1.087774 3.807528 4.428664 5.600876 3.266813 31 H 4.543769 2.445409 1.089122 3.133506 3.267953 32 H 3.110870 2.533216 1.084244 3.999378 3.340453 33 H 4.390592 2.499497 1.087194 3.221714 4.048894 34 H 5.952540 2.480448 3.192658 1.088782 3.276893 35 H 5.869455 2.489769 3.182641 1.088384 4.040814 36 H 5.861750 2.543208 4.001307 1.086684 3.378416 37 H 4.501527 2.500438 3.805367 3.022209 1.088445 38 H 3.003733 2.538172 3.830804 3.875669 1.085589 39 H 3.431972 2.485668 3.003882 3.765757 1.087142 40 H 7.868860 7.542387 9.258363 7.743963 7.602207 41 H 7.572427 7.169129 8.979641 7.385656 6.824985 42 H 8.249847 7.196327 9.016814 7.015429 7.224668 16 17 18 19 20 16 C 0.000000 17 H 4.562500 0.000000 18 H 2.620165 2.429034 0.000000 19 H 2.585896 4.842998 4.115700 0.000000 20 H 4.537486 4.274569 4.845944 2.419106 0.000000 21 H 6.224156 2.759315 4.854883 5.318711 3.551238 22 H 7.286018 3.602814 5.316667 7.300151 6.245354 23 H 5.563622 2.493499 3.768825 5.710127 5.033818 24 H 6.385266 2.180120 4.110047 6.652890 5.763878 25 H 9.079993 4.833987 7.162254 8.507335 6.735319 26 H 8.315431 3.900540 6.324044 7.828201 6.118991 27 H 8.976179 4.963390 7.344568 8.004242 5.939847 28 H 8.282589 5.221805 6.991652 7.423706 5.812298 29 H 8.108293 5.384517 7.175155 6.746995 4.782031 30 H 6.886914 4.645696 6.031338 5.842157 4.390179 31 H 9.331345 6.790783 8.688894 7.418408 5.000251 32 H 9.047897 5.963760 8.047077 7.464666 5.129025 33 H 9.008156 5.807889 7.942232 7.472872 5.135023 34 H 7.836262 6.495217 7.803507 5.680962 3.547655 35 H 7.409021 5.445433 6.938879 5.698425 3.675041 36 H 6.191474 5.301034 6.278254 4.172024 2.309912 37 H 6.769958 6.128374 7.083429 4.439840 2.444191 38 H 6.230419 5.122354 6.170594 4.349387 2.524770 39 H 7.862915 6.363540 7.723495 5.801399 3.682721 40 H 1.077597 4.529931 2.228126 3.622936 5.380116 41 H 1.079157 5.216227 3.387105 2.580594 4.706094 42 H 1.079335 5.164436 3.317500 2.666916 4.753207 21 22 23 24 25 21 H 0.000000 22 H 4.495627 0.000000 23 H 4.053372 1.746587 0.000000 24 H 3.607137 1.742320 1.767175 0.000000 25 H 3.986157 2.949998 4.188293 3.378482 0.000000 26 H 2.804418 3.531301 4.232727 3.024981 1.750456 27 H 3.133907 4.183865 4.914195 4.235898 1.749256 28 H 4.801892 2.814067 3.492636 4.114738 3.087593 29 H 4.208602 4.090053 4.295829 4.901159 3.667922 30 H 4.407041 3.361372 3.089944 4.245559 4.273403 31 H 4.273493 6.956129 6.995206 7.028318 5.322201 32 H 3.762509 5.426871 5.742157 5.737987 3.720767 33 H 3.160952 6.107716 6.295278 5.928565 4.164057 34 H 4.195471 8.028344 7.443770 7.601051 7.104392 35 H 3.015294 7.339628 6.809868 6.614539 6.319802 36 H 3.507359 7.467561 6.579104 6.787781 7.087770 37 H 4.699710 7.006230 6.207136 7.038721 6.952633 38 H 4.207950 5.454342 4.669605 5.708280 5.841564 39 H 4.767583 6.339079 5.945976 6.725123 5.958973 40 H 6.575809 7.208361 5.517976 6.228522 9.184064 41 H 6.802819 7.540786 5.794973 6.863962 9.470075 42 H 6.564608 8.150161 6.458104 7.141399 9.736044 26 27 28 29 30 26 H 0.000000 27 H 1.753938 0.000000 28 H 4.259184 3.651661 0.000000 29 H 4.416449 3.348088 1.747393 0.000000 30 H 4.903533 4.413975 1.748835 1.754135 0.000000 31 H 5.190981 3.757417 5.278673 3.701829 5.133673 32 H 3.965755 2.385186 3.685450 2.340188 3.926477 33 H 3.684735 2.440040 5.051229 3.860875 5.167009 34 H 6.387282 5.597552 6.959630 5.409016 6.147232 35 H 5.252183 4.835727 6.831308 5.551046 6.204136 36 H 6.162429 5.820630 6.925471 5.618136 5.882943 37 H 6.775011 5.944493 5.527609 4.021596 4.225107 38 H 5.904039 5.220677 4.012064 2.795579 2.527718 39 H 6.163853 5.024438 4.322425 2.663224 3.378905 40 H 8.410140 9.248811 8.542978 8.567543 7.276409 41 H 8.872612 9.401603 8.320501 8.148411 6.819837 42 H 8.836453 9.483302 9.081519 8.762303 7.669605 31 32 33 34 35 31 H 0.000000 32 H 1.748020 0.000000 33 H 1.747973 1.757520 0.000000 34 H 2.928395 4.198412 3.498568 0.000000 35 H 3.393559 4.218970 3.011657 1.750348 0.000000 36 H 4.161211 4.922341 4.242422 1.750711 1.751287 37 H 3.765516 4.228935 4.706403 3.001897 4.086719 38 H 4.185838 3.885239 4.746933 4.226673 4.779499 39 H 2.974012 3.027182 4.071892 3.727101 4.650931 40 H 9.986726 9.566517 9.518222 8.644201 8.065469 41 H 9.576937 9.285013 9.419512 8.143221 7.924900 42 H 9.600824 9.492696 9.295186 7.811155 7.379322 36 37 38 39 40 36 H 0.000000 37 H 3.077810 0.000000 38 H 3.980888 1.757985 0.000000 39 H 4.233481 1.745224 1.745819 0.000000 40 H 6.994577 7.639077 6.948081 8.607328 0.000000 41 H 6.583309 6.706549 6.126261 7.799128 1.762344 42 H 6.108550 7.028411 6.743199 8.282941 1.763913 41 42 41 H 0.000000 42 H 1.774831 0.000000 Interatomic angles: C1-C2-N3=121.3467 C2-N3-C4=119.3302 N3-C4-C5=121.5929 C2-C1-C6=121.3468 C1-C6-C7=120.9617 C6-C7-Si8=114.3692 C7-Si8-C9=114.9896 C7-Si8-C10=106.8528 C9-Si8-C10=106.307 C7-Si8-C11=111.4464 C9-Si8-C11=105.3049 C10-Si8-C11=111.9289 C6-C7-Si12=115.5066 Si8-C7-Si12=109.9147 C7-Si12-C13=110.9651 C7-Si12-C14=108.1563 C13-Si12-C14=106.025 C7-Si12-C15=111.7329 C13-Si12-C15=110.0116 C14-Si12-C15=109.7681 C2-N3-C16=121.0732 C4-N3-C16=119.5953 C2-C1-H17=118.2104 C6-C1-H17=120.4192 C1-C2-H18=121.7352 N3-C2-H18=116.9175 N3-C4-H19=116.7177 C5-C4-H19=121.6894 C4-C5-H20=117.5675 C6-C7-H21=106.5505 Si8-C7-H21=102.5847 Si12-C7-H21=106.729 Si8-C9-H22=106.536 Si8-C9-H23=114.0024 H22-C9-H23=106.826 Si8-C9-H24=113.7335 H22-C9-H24=106.3686 H23-C9-H24=108.8393 Si8-C10-H25=109.3007 Si8-C10-H26=110.9647 H25-C10-H26=107.0131 Si8-C10-H27=114.2671 H25-C10-H27=107.2948 H26-C10-H27=107.6928 Si8-C11-H28=108.4982 Si8-C11-H29=114.6979 H28-C11-H29=107.0969 Si8-C11-H30=111.491 H28-C11-H30=106.9346 H29-C11-H30=107.7647 Si12-C13-H31=107.8386 Si12-C13-H32=114.6758 H31-C13-H32=107.0836 Si12-C13-H33=111.919 H31-C13-H33=106.8696 H32-C13-H33=108.0709 Si12-C14-H34=109.83 Si12-C14-H35=110.5379 H34-C14-H35=107.0193 Si12-C14-H36=114.6933 H34-C14-H36=107.1725 H35-C14-H36=107.2522 Si12-C15-H37=110.9911 Si12-C15-H38=114.0098 H37-C15-H38=107.9242 Si12-C15-H39=109.9661 H37-C15-H39=106.6785 H38-C15-H39=106.9339 N3-C16-H40=108.7901 N3-C16-H41=109.0318 H40-C16-H41=109.5966 N3-C16-H42=109.0397 H40-C16-H42=109.7279 H41-C16-H42=110.6224 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.758693 1.027668 -0.787238 2 6 0 -3.103170 0.996028 -0.563535 3 7 0 -3.689579 -0.061253 0.023418 4 6 0 -2.936841 -1.111901 0.389622 5 6 0 -1.588425 -1.132074 0.182153 6 6 0 -0.933220 -0.051875 -0.432008 7 6 0 0.569963 0.012099 -0.640680 8 14 0 1.425169 1.626968 0.096639 9 6 0 0.305450 3.146365 0.201836 10 6 0 2.826507 2.083572 -1.071635 11 6 0 2.039312 1.339764 1.852805 12 14 0 1.557768 -1.567348 -0.094370 13 6 0 3.402332 -1.342150 -0.386737 14 6 0 1.026263 -3.005619 -1.198949 15 6 0 1.237441 -2.001817 1.721830 16 6 0 -5.164938 -0.089469 0.265891 17 1 0 -1.348302 1.885045 -1.267403 18 1 0 -3.738400 1.809282 -0.840907 19 1 0 -3.446499 -1.930731 0.852046 20 1 0 -1.054093 -1.996062 0.499627 21 1 0 0.730728 0.127548 -1.717575 22 1 0 0.895603 3.934786 0.667466 23 1 0 -0.574501 3.004477 0.822009 24 1 0 -0.005859 3.528340 -0.767054 25 1 0 3.326673 2.976873 -0.701764 26 1 0 2.445249 2.319644 -2.063835 27 1 0 3.581486 1.314637 -1.183367 28 1 0 2.545645 2.241352 2.193445 29 1 0 2.741128 0.520851 1.958828 30 1 0 1.214567 1.161014 2.539168 31 1 0 3.893900 -2.287211 -0.160003 32 1 0 3.869380 -0.583799 0.231612 33 1 0 3.623472 -1.112924 -1.426228 34 1 0 1.575536 -3.904721 -0.924428 35 1 0 1.261243 -2.794294 -2.240441 36 1 0 -0.031790 -3.248571 -1.150165 37 1 0 0.760519 -2.976104 1.811409 38 1 0 0.621200 -1.278635 2.246955 39 1 0 2.179810 -2.065047 2.260180 40 1 0 -5.584348 0.856349 -0.035337 41 1 0 -5.345691 -0.246885 1.318093 42 1 0 -5.602607 -0.884649 -0.318146 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5701131 0.3043054 0.2323883 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1425.3258437294 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.66168970 A.U. after 9 cycles Convg = 0.6343D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000399897 -0.010650507 -0.000334591 2 6 -0.000025222 0.000010078 0.000004899 3 7 0.000136936 0.000004062 0.000000979 4 6 -0.000018465 -0.000002371 0.000007932 5 6 -0.000019101 0.000006754 -0.000041646 6 6 0.000482182 0.011653587 0.000403730 7 6 0.000263016 0.006357967 0.000238670 8 14 -0.000020425 -0.000031010 -0.000016783 9 6 -0.000002453 -0.000017056 -0.000008512 10 6 -0.000009363 0.000007684 0.000000272 11 6 -0.000021337 0.000010110 -0.000011886 12 14 -0.000225919 -0.007403104 -0.000238048 13 6 0.000007803 0.000012884 0.000003501 14 6 -0.000003223 -0.000009603 0.000007615 15 6 -0.000084225 0.000039373 0.000119348 16 6 -0.000083580 -0.000003911 -0.000001811 17 1 -0.000012861 0.000006951 -0.000016978 18 1 -0.000007517 -0.000003974 0.000015586 19 1 -0.000006969 0.000003209 -0.000014299 20 1 0.000000048 0.000001897 -0.000003988 21 1 -0.000010088 0.000008380 -0.000009847 22 1 0.000005648 0.000011765 0.000008248 23 1 0.000003295 -0.000002913 0.000001818 24 1 0.000004401 -0.000004027 0.000006450 25 1 -0.000005322 -0.000002267 0.000001272 26 1 0.000005252 -0.000002451 -0.000001251 27 1 0.000005960 0.000005158 -0.000002287 28 1 -0.000010009 0.000002877 0.000009514 29 1 -0.000005133 0.000006466 -0.000018954 30 1 -0.000006816 -0.000005046 -0.000016956 31 1 -0.000002848 0.000001162 -0.000000322 32 1 -0.000005870 0.000026941 -0.000003922 33 1 -0.000005308 0.000004724 0.000011779 34 1 0.000001053 0.000007430 -0.000000134 35 1 0.000000756 -0.000001782 0.000003929 36 1 -0.000009323 -0.000012556 -0.000002196 37 1 -0.000013905 -0.000012721 -0.000013453 38 1 0.000075447 -0.000032897 -0.000027484 39 1 0.000026818 0.000008961 -0.000056964 40 1 -0.000020112 -0.000000510 0.000007205 41 1 0.000008224 -0.000012984 -0.000006503 42 1 0.000008453 0.000013269 -0.000003932 ------------------------------------------------------------------- Cartesian Forces: Max 0.011653587 RMS 0.001655781 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000036( 1) 3 N 2 -0.000025( 2) 1 -0.000152( 42) 4 C 3 -0.000013( 3) 2 -0.000247( 43) 1 0.000044( 82) 0 5 C 4 0.000045( 4) 3 -0.000061( 44) 2 0.000019( 83) 0 6 C 1 0.000020( 5) 2 -0.000083( 45) 3 0.000040( 84) 0 7 C 6 -0.000016( 6) 1 -0.000087( 46) 2 0.000024( 85) 0 8 Si 7 0.000035( 7) 6 -0.000013( 47) 1 -0.000392( 86) 0 9 C 8 -0.000007( 8) 7 -0.000080( 48) 6 0.000010( 87) 0 10 C 8 0.000000( 9) 7 0.000025( 49) 6 -0.000021( 88) 0 11 C 8 -0.000006( 10) 7 0.000230( 50) 6 0.000092( 89) 0 12 Si 7 0.000011( 11) 6 -0.000138( 51) 1 0.024639( 90) 0 13 C 12 -0.000008( 12) 7 -0.000052( 52) 6 0.000160( 91) 0 14 C 12 0.000012( 13) 7 -0.000051( 53) 6 0.000029( 92) 0 15 C 12 0.000011( 14) 7 0.000103( 54) 6 0.000085( 93) 0 16 C 3 -0.000005( 15) 2 -0.000224( 55) 1 0.000009( 94) 0 17 H 1 0.000019( 16) 2 0.000018( 56) 3 0.000013( 95) 0 18 H 2 0.000015( 17) 1 0.000019( 57) 6 0.000007( 96) 0 19 H 4 -0.000014( 18) 3 0.000016( 58) 2 -0.000006( 97) 0 20 H 5 0.000002( 19) 4 0.000007( 59) 3 -0.000003( 98) 0 21 H 7 0.000001( 20) 6 0.000021( 60) 1 0.000025( 99) 0 22 H 9 0.000003( 21) 8 0.000007( 61) 7 -0.000029( 100) 0 23 H 9 0.000002( 22) 8 -0.000007( 62) 7 -0.000006( 101) 0 24 H 9 0.000000( 23) 8 -0.000002( 63) 7 0.000016( 102) 0 25 H 10 0.000001( 24) 8 0.000004( 64) 7 -0.000011( 103) 0 26 H 10 -0.000002( 25) 8 0.000001( 65) 7 -0.000011( 104) 0 27 H 10 0.000004( 26) 8 -0.000009( 66) 7 -0.000011( 105) 0 28 H 11 0.000004( 27) 8 -0.000013( 67) 7 0.000024( 106) 0 29 H 11 0.000007( 28) 8 0.000006( 68) 7 0.000036( 107) 0 30 H 11 -0.000019( 29) 8 0.000004( 69) 7 -0.000003( 108) 0 31 H 13 -0.000003( 30) 12 0.000003( 70) 7 -0.000001( 109) 0 32 H 13 0.000027( 31) 12 -0.000012( 71) 7 0.000009( 110) 0 33 H 13 -0.000005( 32) 12 -0.000021( 72) 7 0.000016( 111) 0 34 H 14 0.000001( 33) 12 -0.000014( 73) 7 0.000006( 112) 0 35 H 14 -0.000001( 34) 12 0.000006( 74) 7 -0.000006( 113) 0 36 H 14 -0.000001( 35) 12 0.000016( 75) 7 0.000026( 114) 0 37 H 15 -0.000013( 36) 12 -0.000038( 76) 7 0.000009( 115) 0 38 H 15 -0.000072( 37) 12 0.000091( 77) 7 0.000034( 116) 0 39 H 15 0.000058( 38) 12 -0.000035( 78) 7 -0.000039( 117) 0 40 H 16 0.000021( 39) 3 0.000001( 79) 2 0.000004( 118) 0 41 H 16 -0.000008( 40) 3 -0.000008( 80) 2 -0.000027( 119) 0 42 H 16 -0.000009( 41) 3 -0.000002( 81) 2 0.000026( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.024638606 RMS 0.002250094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 27 out of a maximum of 130 on scan point 8 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 17 18 20 19 22 21 24 23 25 27 26 Trust test=-1.10D-01 RLast= 6.10D-02 DXMaxT set to 5.00D-02 Eigenvalues --- 0.00046 0.00161 0.00187 0.00318 0.00574 Eigenvalues --- 0.00711 0.00981 0.02349 0.03593 0.04085 Eigenvalues --- 0.04964 0.06916 0.07570 0.07719 0.07776 Eigenvalues --- 0.07958 0.08008 0.08133 0.08180 0.08287 Eigenvalues --- 0.08452 0.08687 0.09075 0.09336 0.09662 Eigenvalues --- 0.09857 0.10585 0.13142 0.13280 0.15844 Eigenvalues --- 0.16756 0.17714 0.17836 0.18321 0.18612 Eigenvalues --- 0.18715 0.19328 0.19608 0.19884 0.20072 Eigenvalues --- 0.20521 0.20855 0.21257 0.21782 0.22297 Eigenvalues --- 0.23062 0.24304 0.26110 0.27580 0.28275 Eigenvalues --- 0.29933 0.30119 0.30226 0.30633 0.31093 Eigenvalues --- 0.31446 0.31534 0.31738 0.32305 0.32467 Eigenvalues --- 0.32610 0.32935 0.33146 0.33601 0.33743 Eigenvalues --- 0.33824 0.34111 0.34248 0.34546 0.35098 Eigenvalues --- 0.35137 0.35718 0.36234 0.36404 0.37624 Eigenvalues --- 0.37855 0.38334 0.38348 0.38364 0.38405 Eigenvalues --- 0.38441 0.38500 0.38522 0.38556 0.38587 Eigenvalues --- 0.38619 0.38758 0.38985 0.39188 0.39289 Eigenvalues --- 0.39454 0.39524 0.39878 0.40065 0.40569 Eigenvalues --- 0.40752 0.41145 0.41245 0.41314 0.41420 Eigenvalues --- 0.41619 0.43912 0.44730 0.46455 0.47271 Eigenvalues --- 0.48983 0.49606 0.50126 0.51850 0.56235 Eigenvalues --- 0.58137 0.60317 0.61849 0.76025 0.84097 Eigenvalues --- 0.96230 2.12199 3.47137 24.160161000.00000 RFO step: Lambda=-1.46182686D-07. Quartic linear search produced a step of -0.55337. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57632 -0.00004 -0.00001 -0.00004 -0.00004 2.57627 r2 2.53972 -0.00002 0.00002 0.00007 0.00009 2.53981 r3 2.53856 -0.00001 -0.00003 -0.00005 -0.00008 2.53847 r4 2.57841 0.00004 0.00003 0.00005 0.00008 2.57848 r5 2.65438 0.00002 0.00000 0.00004 0.00004 2.65442 r6 2.87039 -0.00002 0.00002 0.00003 0.00005 2.87044 r7 3.72368 0.00003 -0.00004 0.00001 -0.00003 3.72365 r8 3.57224 -0.00001 0.00000 0.00004 0.00004 3.57228 r9 3.55404 0.00000 0.00002 -0.00001 0.00001 3.55405 r10 3.55739 -0.00001 -0.00004 0.00001 -0.00002 3.55737 r11 3.66863 0.00001 0.00002 -0.00009 -0.00007 3.66856 r12 3.55480 -0.00001 -0.00004 0.00001 -0.00003 3.55477 r13 3.57114 0.00001 -0.00001 0.00000 -0.00001 3.57113 r14 3.58050 0.00001 0.00006 -0.00001 0.00005 3.58055 r15 2.82593 0.00000 0.00000 0.00000 0.00000 2.82593 r16 2.01242 0.00002 0.00000 0.00001 0.00000 2.01243 r17 2.01930 0.00001 0.00001 0.00001 0.00002 2.01932 r18 2.02127 -0.00001 -0.00001 -0.00001 -0.00002 2.02125 r19 2.01127 0.00000 0.00000 0.00001 0.00001 2.01128 r20 2.06912 0.00000 0.00006 0.00000 0.00007 2.06919 r21 2.05859 0.00000 0.00001 -0.00002 -0.00001 2.05858 r22 2.05195 0.00000 -0.00002 0.00002 0.00000 2.05195 r23 2.05413 0.00000 0.00001 0.00000 0.00002 2.05415 r24 2.05707 0.00000 0.00000 0.00000 0.00000 2.05708 r25 2.05759 0.00000 -0.00001 0.00000 -0.00001 2.05758 r26 2.04731 0.00000 0.00000 0.00001 0.00001 2.04732 r27 2.05735 0.00000 0.00000 0.00000 0.00000 2.05735 r28 2.04790 0.00001 0.00007 0.00000 0.00007 2.04797 r29 2.05559 -0.00002 -0.00003 -0.00001 -0.00004 2.05555 r30 2.05814 0.00000 -0.00001 0.00000 -0.00001 2.05813 r31 2.04892 0.00003 0.00006 0.00000 0.00007 2.04899 r32 2.05450 0.00000 -0.00004 0.00000 -0.00004 2.05446 r33 2.05750 0.00000 -0.00001 0.00000 0.00000 2.05750 r34 2.05675 0.00000 0.00000 0.00000 0.00000 2.05675 r35 2.05354 0.00000 0.00001 0.00000 0.00001 2.05354 r36 2.05686 -0.00001 0.00000 0.00000 -0.00001 2.05686 r37 2.05147 -0.00007 -0.00019 -0.00002 -0.00021 2.05126 r38 2.05440 0.00006 0.00017 0.00003 0.00020 2.05460 r39 2.03636 0.00002 0.00002 0.00002 0.00003 2.03640 r40 2.03931 -0.00001 0.00004 -0.00002 0.00001 2.03933 r41 2.03965 -0.00001 -0.00005 0.00000 -0.00005 2.03960 a1 2.11790 -0.00015 -0.00001 0.00000 -0.00001 2.11789 a2 2.08270 -0.00025 0.00001 0.00001 0.00001 2.08272 a3 2.12220 -0.00006 0.00000 -0.00001 -0.00001 2.12219 a4 2.11790 -0.00008 0.00000 -0.00003 -0.00003 2.11787 a5 2.11118 -0.00009 -0.00003 -0.00001 -0.00004 2.11114 a6 1.99612 -0.00001 0.00046 -0.00007 0.00039 1.99650 a7 2.00695 -0.00008 -0.00005 -0.00027 -0.00032 2.00662 a8 1.86493 0.00002 0.00022 0.00007 0.00029 1.86522 a9 1.94511 0.00023 0.00011 0.00008 0.00019 1.94530 a10 2.01597 -0.00014 -0.00014 0.00002 -0.00011 2.01586 a11 1.93671 -0.00005 0.00010 -0.00010 0.00000 1.93670 a12 1.88768 -0.00005 -0.00035 0.00001 -0.00034 1.88735 a13 1.95011 0.00010 0.00030 -0.00008 0.00023 1.95033 a14 2.11313 -0.00022 -0.00013 -0.00025 -0.00038 2.11275 a15 2.06316 0.00002 0.00003 0.00002 0.00005 2.06321 a16 2.12468 0.00002 0.00003 0.00004 0.00006 2.12474 a17 2.03711 0.00002 0.00002 0.00004 0.00006 2.03716 a18 2.05194 0.00001 -0.00003 0.00001 -0.00002 2.05192 a19 1.85966 0.00002 -0.00013 -0.00005 -0.00018 1.85948 a20 1.85940 0.00001 -0.00007 0.00015 0.00008 1.85949 a21 1.98972 -0.00001 0.00014 -0.00019 -0.00005 1.98967 a22 1.98502 0.00000 -0.00005 0.00003 -0.00002 1.98500 a23 1.90766 0.00000 -0.00019 -0.00004 -0.00023 1.90743 a24 1.93670 0.00000 0.00027 0.00013 0.00040 1.93710 a25 1.99434 -0.00001 -0.00008 -0.00010 -0.00019 1.99415 a26 1.89365 -0.00001 -0.00001 -0.00002 -0.00003 1.89362 a27 2.00186 0.00001 -0.00014 -0.00001 -0.00015 2.00171 a28 1.94588 0.00000 0.00012 0.00005 0.00016 1.94605 a29 1.88214 0.00000 0.00004 0.00006 0.00010 1.88224 a30 2.00147 -0.00001 -0.00027 -0.00005 -0.00032 2.00115 a31 1.95336 -0.00002 0.00015 -0.00002 0.00013 1.95349 a32 1.91689 -0.00001 0.00020 0.00002 0.00022 1.91711 a33 1.92925 0.00001 -0.00017 -0.00006 -0.00023 1.92902 a34 2.00178 0.00002 -0.00006 0.00003 -0.00003 2.00175 a35 1.93716 -0.00004 -0.00026 0.00001 -0.00025 1.93691 a36 1.98985 0.00009 0.00077 0.00014 0.00091 1.99075 a37 1.91927 -0.00004 -0.00048 -0.00015 -0.00063 1.91864 a38 1.89874 0.00000 0.00002 0.00002 0.00004 1.89879 a39 1.90296 -0.00001 0.00003 -0.00003 0.00000 1.90297 a40 1.90310 0.00000 -0.00006 0.00001 -0.00005 1.90305 d1 -0.00735 0.00004 0.00007 0.00000 0.00007 -0.00728 d2 0.00179 0.00002 -0.00009 0.00002 -0.00006 0.00173 d3 0.01706 0.00004 -0.00002 0.00000 -0.00002 0.01705 d4 3.17923 0.00002 0.00001 -0.00001 0.00001 3.17924 d6 5.80836 0.00001 -0.00078 0.00021 -0.00056 5.80779 d7 3.75407 -0.00002 -0.00064 0.00011 -0.00053 3.75354 d8 1.61493 0.00009 -0.00066 0.00017 -0.00050 1.61443 d10 3.15490 0.00016 0.00113 0.00006 0.00119 3.15609 d11 1.13210 0.00003 0.00082 0.00005 0.00087 1.13296 d12 5.30477 0.00008 0.00063 -0.00006 0.00058 5.30535 d13 3.14156 0.00001 -0.00148 0.00046 -0.00103 3.14054 d14 3.12792 0.00001 -0.00010 0.00003 -0.00007 3.12786 d15 3.15337 0.00001 0.00013 -0.00001 0.00012 3.15349 d16 3.14269 -0.00001 -0.00008 0.00000 -0.00009 3.14261 d17 3.13901 0.00000 0.00007 -0.00005 0.00002 3.13903 d18 5.20679 0.00003 -0.00061 -0.00002 -0.00063 5.20616 d19 3.09499 -0.00003 -0.00001 -0.00017 -0.00017 3.09481 d20 1.04311 -0.00001 0.00010 -0.00016 -0.00006 1.04305 d21 5.13442 0.00002 0.00001 -0.00001 0.00000 5.13442 d22 3.13860 -0.00001 -0.00423 -0.00191 -0.00614 3.13246 d23 1.08284 -0.00001 -0.00425 -0.00198 -0.00624 1.07660 d24 5.23693 -0.00001 -0.00446 -0.00202 -0.00649 5.23044 d25 3.09224 0.00002 0.00322 0.00034 0.00356 3.09581 d26 1.00352 0.00004 0.00328 0.00038 0.00366 1.00718 d27 5.14309 0.00000 0.00324 0.00036 0.00360 5.14669 d28 3.24011 0.00000 0.00142 0.00021 0.00163 3.24174 d29 1.16013 0.00001 0.00157 0.00021 0.00178 1.16191 d30 5.28676 0.00002 0.00158 0.00027 0.00185 5.28860 d31 3.12775 0.00001 0.00369 0.00076 0.00445 3.13220 d32 1.07065 -0.00001 0.00364 0.00077 0.00441 1.07506 d33 5.23520 0.00003 0.00397 0.00084 0.00481 5.24001 d34 2.04473 0.00001 -0.00010 -0.00040 -0.00049 2.04424 d35 -0.08674 0.00003 -0.00039 -0.00051 -0.00090 -0.08765 d36 4.10081 -0.00004 -0.00074 -0.00051 -0.00125 4.09956 d37 -0.06787 0.00000 0.01848 -0.00498 0.01350 -0.05437 d38 4.12999 -0.00003 0.01799 -0.00492 0.01308 4.14306 d39 2.02031 0.00003 0.01803 -0.00480 0.01323 2.03354 d5 7.17186 -0.00039 -0.00106 -0.00021 -0.00127 7.17059 d9 3.14159 0.02464 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000392 0.002500 YES RMS Force 0.000064 0.001667 YES Maximum Displacement 0.013500 0.010000 NO RMS Displacement 0.002532 0.006667 YES Predicted change in Energy=-7.086294D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.363305( 1) 3 3 N 2 1.344009( 2) 1 121.346( 42) 4 4 C 3 1.343302( 3) 2 119.331( 43) 1 -0.417( 82) 0 5 5 C 4 1.364475( 4) 3 121.592( 44) 2 0.099( 83) 0 6 6 C 1 1.404661( 5) 2 121.345( 45) 3 0.977( 84) 0 7 7 C 6 1.518970( 6) 1 120.959( 46) 2 182.157( 85) 0 8 8 Si 7 1.970472( 7) 6 114.391( 47) 1 410.844( 86) 0 9 9 C 8 1.890367( 8) 7 114.971( 48) 6 332.762( 87) 0 10 10 C 8 1.880723( 9) 7 106.869( 49) 6 215.062( 88) 0 11 11 C 8 1.882479( 10) 7 111.458( 50) 6 92.500( 89) 0 12 12 Si 7 1.941319( 11) 6 115.500( 51) 1 180.000( 90) 0 13 13 C 12 1.881101( 12) 7 110.965( 52) 6 180.831( 91) 0 14 14 C 12 1.889759( 13) 7 108.137( 53) 6 64.914( 92) 0 15 15 C 12 1.894745( 14) 7 111.746( 54) 6 303.974( 93) 0 16 16 C 3 1.495418( 15) 2 121.051( 55) 1 179.939( 94) 0 17 17 H 1 1.064930( 16) 2 118.213( 56) 3 179.213( 95) 0 18 18 H 2 1.068576( 17) 1 121.739( 57) 6 180.682( 96) 0 19 19 H 4 1.069600( 18) 3 116.721( 58) 2 180.058( 97) 0 20 20 H 5 1.064324( 19) 4 117.567( 59) 3 179.853( 98) 0 21 21 H 7 1.094967( 20) 6 106.540( 60) 1 298.291( 99) 0 22 22 H 9 1.089354( 21) 8 106.541( 61) 7 177.320(100) 0 23 23 H 9 1.085844( 22) 8 114.000( 62) 7 59.762(101) 0 24 24 H 9 1.087007( 23) 8 113.732( 63) 7 294.181(102) 0 25 25 H 10 1.088558( 24) 8 109.288( 64) 7 179.477(103) 0 26 26 H 10 1.088823( 25) 8 110.987( 65) 7 61.685(104) 0 27 27 H 10 1.083396( 26) 8 114.256( 66) 7 299.682(105) 0 28 28 H 11 1.088703( 27) 8 108.496( 67) 7 177.377(106) 0 29 29 H 11 1.083738( 28) 8 114.689( 68) 7 57.707(107) 0 30 30 H 11 1.087752( 29) 8 111.500( 69) 7 294.884(108) 0 31 31 H 13 1.089117( 30) 12 107.844( 70) 7 185.738(109) 0 32 32 H 13 1.084280( 31) 12 114.658( 71) 7 66.573(110) 0 33 33 H 13 1.087173( 32) 12 111.927( 72) 7 303.015(111) 0 34 34 H 14 1.088780( 33) 12 109.843( 73) 7 179.462(112) 0 35 35 H 14 1.088385( 34) 12 110.525( 74) 7 61.596(113) 0 36 36 H 14 1.086689( 35) 12 114.692( 75) 7 300.230(114) 0 37 37 H 15 1.088442( 36) 12 110.977( 76) 7 117.126(115) 0 38 38 H 15 1.085478( 37) 12 114.062( 77) 7 -5.022(116) 0 39 39 H 15 1.087249( 38) 12 109.930( 78) 7 234.887(117) 0 40 40 H 16 1.077615( 39) 3 108.792( 79) 2 -3.115(118) 0 41 41 H 16 1.079165( 40) 3 109.032( 80) 2 237.380(119) 0 42 42 H 16 1.079310( 41) 3 109.037( 81) 2 116.513(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.363305 3 7 0 1.147840 0.000000 2.062465 4 6 0 2.319012 -0.008527 1.404632 5 6 0 2.373034 -0.015201 0.041244 6 6 0 1.199475 -0.020447 -0.730695 7 6 0 1.190566 0.028737 -2.248842 8 14 0 0.104355 1.486276 -3.009426 9 6 0 -1.332486 2.060923 -1.923720 10 6 0 -0.662832 0.825357 -4.594270 11 6 0 1.140156 3.027229 -3.319756 12 14 0 2.936664 -0.007981 -3.096493 13 6 0 2.778044 0.083579 -4.968657 14 6 0 3.737827 -1.677828 -2.721079 15 6 0 4.049795 1.392330 -2.471890 16 6 0 1.140152 0.001355 3.557862 17 1 0 -0.938320 -0.012890 -0.503454 18 1 0 -0.908764 0.004677 1.925428 19 1 0 3.206205 -0.009141 2.002069 20 1 0 3.335289 -0.019384 -0.413548 21 1 0 0.657761 -0.866243 -2.586602 22 1 0 -1.804090 2.891548 -2.447499 23 1 0 -1.028674 2.434955 -0.950655 24 1 0 -2.104343 1.308194 -1.785088 25 1 0 -1.281683 1.599617 -5.044274 26 1 0 -1.313580 -0.022952 -4.388276 27 1 0 0.057444 0.514114 -5.341317 28 1 0 0.506104 3.782429 -3.781193 29 1 0 1.988114 2.877714 -3.977860 30 1 0 1.512448 3.451286 -2.389821 31 1 0 3.772352 -0.043760 -5.394464 32 1 0 2.388676 1.023261 -5.344226 33 1 0 2.160479 -0.719323 -5.363510 34 1 0 4.717611 -1.732040 -3.192804 35 1 0 3.140478 -2.488936 -3.133222 36 1 0 3.878540 -1.886379 -1.663914 37 1 0 4.927017 0.995728 -1.964059 38 1 0 3.555503 2.082234 -1.795156 39 1 0 4.414186 1.978767 -3.311784 40 1 0 0.119751 0.057666 3.899715 41 1 0 1.688748 0.860631 3.911818 42 1 0 1.593294 -0.911553 3.913068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363305 0.000000 3 N 2.360359 1.344009 0.000000 4 C 2.711251 2.319396 1.343302 0.000000 5 C 2.373441 2.716499 2.363613 1.364475 0.000000 6 C 1.404661 2.413295 2.793712 2.411043 1.404692 7 C 2.544713 3.803404 4.311614 3.823958 2.577723 8 Si 3.358057 4.619597 5.387202 5.159753 4.087533 9 C 3.118272 4.102129 5.127289 5.356677 4.679984 10 C 4.714645 6.050890 6.947796 6.750821 5.604553 11 C 4.635176 5.691672 6.175150 5.738062 4.698158 12 Si 4.267590 5.339837 5.460293 4.543305 3.187965 13 C 5.693159 6.915074 7.218118 6.390462 5.027215 14 C 4.918407 5.785209 5.692577 4.671306 3.501059 15 C 4.944660 5.748751 5.560603 4.470508 3.332943 16 C 3.736085 2.473061 1.495418 2.454833 3.726510 17 H 1.064930 2.089354 3.306988 3.775053 3.355856 18 H 2.129118 1.068576 2.061169 3.269547 3.784276 19 H 3.779962 3.269228 2.059272 1.069600 2.130504 20 H 3.360885 3.779118 3.303929 2.082958 1.064324 21 H 2.805983 4.096925 4.754406 4.407424 3.251463 22 H 4.195955 5.112535 6.116756 6.344235 5.664927 23 H 2.809078 3.513059 4.443547 4.767072 4.307986 24 H 3.053878 4.006496 5.204971 5.610181 5.013359 25 H 5.444831 6.727448 7.679003 7.559069 6.467386 26 H 4.580719 5.899720 6.904431 6.837669 5.762970 27 H 5.366310 6.724550 7.501284 7.134121 5.883375 28 H 5.372181 6.405371 6.990489 6.674636 5.702495 29 H 5.296905 6.384503 6.743354 6.116462 4.966922 30 H 4.462076 5.318348 5.645101 5.197954 4.320558 31 H 6.582765 7.739509 7.905427 6.952780 5.613005 32 H 5.942524 7.193317 7.579301 6.827630 5.484700 33 H 5.826863 7.101770 7.529141 6.807210 5.454569 34 H 5.953975 6.783358 6.584913 5.464448 4.347832 35 H 5.086697 6.022970 6.095947 5.236350 4.097020 36 H 4.622781 5.269302 4.990094 3.921024 2.945406 37 H 5.396712 6.028128 5.611288 4.377020 3.400889 38 H 4.494428 5.191645 5.001378 4.017317 3.028173 39 H 5.862463 6.727333 6.592957 5.530251 4.402840 40 H 3.901979 2.539890 2.106129 3.326645 4.468825 41 H 4.346824 3.176078 2.110302 2.727389 4.026993 42 H 4.322224 3.141784 2.110472 2.763037 4.049996 6 7 8 9 10 6 C 0.000000 7 C 1.518970 0.000000 8 Si 2.943147 1.970472 0.000000 9 C 3.488013 3.255960 1.890367 0.000000 10 C 4.371588 3.093658 1.880723 3.017764 0.000000 11 C 3.999386 3.184392 1.882479 2.999437 3.118236 12 Si 2.935129 1.941319 3.203492 4.886860 3.986748 13 C 4.523607 3.149680 3.599272 5.484340 3.539777 14 C 3.626537 3.102243 4.826678 6.349970 5.398201 15 C 3.626572 3.175583 3.982998 5.451280 5.199500 16 C 4.289022 5.806987 6.812278 6.356375 8.389696 17 H 2.149851 2.753228 3.100736 2.544253 4.184893 18 H 3.391207 4.672504 5.251126 4.384476 6.575748 19 H 3.390441 4.704730 6.080529 6.347968 7.692693 20 H 2.159233 2.823200 4.409595 5.328829 5.846109 21 H 2.110265 1.094967 2.453443 3.601222 2.938742 22 H 4.522005 4.147664 2.435716 1.089354 3.190650 23 H 3.322955 3.521391 2.534223 1.085844 4.000073 24 H 3.713791 3.564898 2.531612 1.087007 3.194150 25 H 5.233328 4.048965 2.464661 3.154876 1.088558 26 H 4.437719 3.294024 2.487877 3.227526 1.088823 27 H 4.779940 3.329108 2.526859 4.000561 1.083396 28 H 4.924243 4.111787 2.455473 3.129569 3.282039 29 H 4.423276 3.426697 2.534268 3.989112 3.408760 30 H 3.860516 3.440541 2.495577 3.200626 4.060412 31 H 5.326442 4.070112 4.635043 6.521896 4.589829 32 H 4.877315 3.464960 3.299060 5.159811 3.148539 33 H 4.782774 3.346861 3.825444 5.635843 3.308904 34 H 4.622642 4.053572 5.627905 7.252642 6.119931 35 H 3.953868 3.304991 5.003567 6.493960 5.252082 36 H 3.395583 3.351867 5.237334 6.542437 6.046863 37 H 4.055659 3.870044 4.958982 6.349618 6.180085 38 H 3.332449 3.164744 3.706756 4.889725 5.216237 39 H 4.581839 3.914612 4.348404 5.912504 5.362018 40 H 4.755270 6.241172 7.055309 6.327277 8.564436 41 H 4.750643 6.236503 7.127787 6.679975 8.825232 42 H 4.744860 6.246237 7.475791 7.173835 8.971163 11 12 13 14 15 11 C 0.000000 12 Si 3.534089 0.000000 13 C 3.750551 1.881101 0.000000 14 C 5.407761 1.889759 3.012531 0.000000 15 C 3.443511 1.894745 3.092576 3.096013 0.000000 16 C 7.513823 6.892603 8.682798 6.999476 6.838036 17 H 4.636156 4.662550 5.810224 5.436564 5.543525 18 H 6.391075 6.325121 7.818387 6.783189 6.771210 19 H 6.466059 5.105682 6.984478 5.037387 4.763620 20 H 4.748316 2.712421 4.590222 2.870048 2.596195 21 H 3.991159 2.487972 3.327453 3.188034 4.076789 22 H 3.073732 5.594927 5.936066 7.187968 6.042865 23 H 3.266076 5.128007 6.013685 6.539795 5.402968 24 H 3.979581 5.372509 5.955879 6.627469 6.192914 25 H 3.298082 4.916572 4.334221 6.429180 5.923241 26 H 4.057852 4.442241 4.133954 5.570895 5.868675 27 H 3.402165 3.688053 2.779551 5.021502 4.994371 28 H 1.088703 4.554519 4.500364 6.432906 4.470413 29 H 1.083738 3.162877 3.068038 5.039242 2.953784 30 H 1.087752 3.807139 4.426464 5.600881 3.268664 31 H 4.545751 2.445471 1.089117 3.133426 3.268144 32 H 3.110172 2.532993 1.084280 3.999624 3.338539 33 H 4.388011 2.499568 1.087173 3.223228 4.048463 34 H 5.955245 2.480611 3.195629 1.088780 3.275269 35 H 5.870619 2.489584 3.180882 1.088385 4.040847 36 H 5.863796 2.543185 4.001643 1.086689 3.381137 37 H 4.506132 2.500268 3.804959 3.022442 1.088442 38 H 3.008541 2.538786 3.830166 3.876680 1.085478 39 H 3.437820 2.485274 3.002320 3.765247 1.087249 40 H 7.872756 7.542296 9.258251 7.741920 7.604204 41 H 7.569066 7.171346 8.980713 7.391740 6.827077 42 H 8.248217 7.194097 9.015484 7.014136 7.218723 16 17 18 19 20 16 C 0.000000 17 H 4.562295 0.000000 18 H 2.619716 2.429125 0.000000 19 H 2.586344 4.843010 4.115706 0.000000 20 H 4.537747 4.274559 4.845964 2.419085 0.000000 21 H 6.224136 2.759564 4.854989 5.318374 3.550844 22 H 7.286023 3.600643 5.315836 7.301760 6.246895 23 H 5.563537 2.489999 3.767291 5.711951 5.035517 24 H 6.386055 2.178866 4.110534 6.654311 5.764822 25 H 9.078352 4.830851 7.159584 8.507655 6.736558 26 H 8.316399 3.902917 6.326728 7.827206 6.116409 27 H 8.979453 4.967313 7.348378 8.007111 5.942374 28 H 8.280113 5.218657 6.988475 7.423791 5.813700 29 H 8.110461 5.384338 7.176005 6.751091 4.786688 30 H 6.885896 4.643830 6.030153 5.842266 4.390212 31 H 9.331380 6.790682 8.688844 7.418249 5.000115 32 H 9.047114 5.964527 8.047266 7.463395 5.127843 33 H 9.008403 5.807043 7.941853 7.473262 5.135389 34 H 7.834179 6.494431 7.801831 5.677978 3.545176 35 H 7.414409 5.448218 6.942939 5.703063 3.678759 36 H 6.191062 5.297052 6.275168 4.173186 2.311754 37 H 6.769101 6.128038 7.082840 4.438595 2.442977 38 H 6.230472 5.123717 6.171601 4.349112 2.524705 39 H 7.862664 6.364176 7.723937 5.800692 3.681901 40 H 1.077615 4.529060 2.226760 3.623772 5.380507 41 H 1.079165 5.211444 3.380158 2.589657 4.711084 42 H 1.079310 5.169365 3.324227 2.658524 4.748696 21 22 23 24 25 21 H 0.000000 22 H 4.494558 0.000000 23 H 4.051949 1.746508 0.000000 24 H 3.605526 1.742398 1.767182 0.000000 25 H 3.985230 2.947073 4.185633 3.374017 0.000000 26 H 2.800598 3.535750 4.235530 3.028835 1.750452 27 H 3.139143 4.182306 4.913980 4.236821 1.749232 28 H 4.802104 2.812366 3.490441 4.113479 3.091314 29 H 4.209828 4.089377 4.296628 4.901004 3.669106 30 H 4.405709 3.363934 3.092156 4.247319 4.275742 31 H 4.273318 6.956820 6.995807 7.027867 5.326030 32 H 3.764410 5.427781 5.742354 5.738978 3.727424 33 H 3.160848 6.104041 6.292333 5.924916 4.162676 34 H 4.195172 8.029049 7.443848 7.600246 7.107701 35 H 3.015926 7.339522 6.811030 6.613910 6.318536 36 H 3.502206 7.465579 6.577492 6.783425 7.085683 37 H 4.699047 7.009683 6.210364 7.040575 6.957037 38 H 4.209135 5.459466 4.674641 5.712538 5.847055 39 H 4.767672 6.344061 5.950442 6.728424 5.965585 40 H 6.573840 7.212432 5.522361 6.231163 9.183495 41 H 6.802536 7.534285 5.788482 6.858760 9.464732 42 H 6.566810 8.152460 6.459848 7.146242 9.736809 26 27 28 29 30 26 H 0.000000 27 H 1.753976 0.000000 28 H 4.261540 3.649270 0.000000 29 H 4.414010 3.342620 1.747438 0.000000 30 H 4.904140 4.410822 1.748799 1.754170 0.000000 31 H 5.184550 3.756940 5.283062 3.704765 5.133264 32 H 3.964227 2.386186 3.687839 2.338034 3.923212 33 H 3.674928 2.438158 5.050391 3.858550 5.163018 34 H 6.381646 5.601650 6.963646 5.414453 6.146928 35 H 5.243555 4.837261 6.832995 5.553583 6.203980 36 H 6.152448 5.821206 6.927595 5.623578 5.883536 37 H 6.771971 5.945635 5.532825 4.029196 4.227331 38 H 5.904578 5.222134 4.016695 2.802444 2.530218 39 H 6.162225 5.024482 4.329740 2.671627 3.382073 40 H 8.411404 9.252508 8.545144 8.573193 7.281108 41 H 8.870527 9.402220 8.313722 8.148942 6.815661 42 H 8.840353 9.488678 9.078387 8.762487 7.665985 31 32 33 34 35 31 H 0.000000 32 H 1.748033 0.000000 33 H 1.747993 1.757567 0.000000 34 H 2.931060 4.200505 3.503782 0.000000 35 H 3.389892 4.217733 3.010998 1.750369 0.000000 36 H 4.162154 4.922438 4.242731 1.750819 1.751194 37 H 3.765829 4.227229 4.706527 2.999063 4.086753 38 H 4.185916 3.883144 4.746363 4.225234 4.781032 39 H 2.973235 3.024319 4.070438 3.725092 4.649149 40 H 9.986668 9.567175 9.517122 8.639860 8.066733 41 H 9.579469 9.283895 9.420748 8.146877 7.934716 42 H 9.598516 9.490713 9.295889 7.805637 7.384587 36 37 38 39 40 36 H 0.000000 37 H 3.081546 0.000000 38 H 3.983901 1.757862 0.000000 39 H 4.235769 1.745200 1.745910 0.000000 40 H 6.990119 7.640263 6.952325 8.610372 0.000000 41 H 6.590147 6.710482 6.127532 7.801196 1.762569 42 H 6.105355 7.020830 6.737719 8.277069 1.763772 41 42 41 H 0.000000 42 H 1.774754 0.000000 Interatomic angles: C1-C2-N3=121.346 C2-N3-C4=119.331 N3-C4-C5=121.5924 C2-C1-C6=121.3452 C1-C6-C7=120.9595 C6-C7-Si8=114.3913 C7-Si8-C9=114.9711 C7-Si8-C10=106.8693 C9-Si8-C10=106.3051 C7-Si8-C11=111.4575 C9-Si8-C11=105.3115 C10-Si8-C11=111.9129 C6-C7-Si12=115.5001 Si8-C7-Si12=109.9539 C7-Si12-C13=110.965 C7-Si12-C14=108.1369 C13-Si12-C14=106.0497 C7-Si12-C15=111.7458 C13-Si12-C15=109.9775 C14-Si12-C15=109.7853 C2-N3-C16=121.0514 C4-N3-C16=119.6166 C2-C1-H17=118.2135 C6-C1-H17=120.4176 C1-C2-H18=121.7388 N3-C2-H18=116.9146 N3-C4-H19=116.7209 C5-C4-H19=121.6866 C4-C5-H20=117.5666 C6-C7-H21=106.5401 Si8-C7-H21=102.5501 Si12-C7-H21=106.7093 Si8-C9-H22=106.5406 Si8-C9-H23=113.9995 H22-C9-H23=106.8194 Si8-C9-H24=113.7321 H22-C9-H24=106.3752 H23-C9-H24=108.8394 Si8-C10-H25=109.2876 Si8-C10-H26=110.9875 H25-C10-H26=107.0132 Si8-C10-H27=114.2564 H25-C10-H27=107.2922 H26-C10-H27=107.6964 Si8-C11-H28=108.4962 Si8-C11-H29=114.6893 H28-C11-H29=107.098 Si8-C11-H30=111.5004 H28-C11-H30=106.9329 H29-C11-H30=107.7665 Si12-C13-H31=107.8445 Si12-C13-H32=114.6576 H31-C13-H32=107.0825 Si12-C13-H33=111.9267 H31-C13-H33=106.8732 H32-C13-H33=108.074 Si12-C14-H34=109.8425 Si12-C14-H35=110.5246 H34-C14-H35=107.0212 Si12-C14-H36=114.6918 H34-C14-H36=107.182 H35-C14-H36=107.2435 Si12-C15-H37=110.9768 Si12-C15-H38=114.0617 H37-C15-H38=107.9214 Si12-C15-H39=109.9298 H37-C15-H39=106.6692 H38-C15-H39=106.9423 N3-C16-H40=108.7925 N3-C16-H41=109.0319 H40-C16-H41=109.6155 N3-C16-H42=109.0368 H40-C16-H42=109.7155 H41-C16-H42=110.6164 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.758456 1.028061 -0.786243 2 6 0 -3.102966 0.996465 -0.562870 3 7 0 -3.689670 -0.061179 0.023241 4 6 0 -2.937187 -1.112123 0.388953 5 6 0 -1.588684 -1.132343 0.181775 6 6 0 -0.933238 -0.051879 -0.431533 7 6 0 0.570025 0.012038 -0.639823 8 14 0 1.425625 1.627114 0.096545 9 6 0 0.306139 3.146861 0.199535 10 6 0 2.827942 2.082440 -1.071062 11 6 0 2.038861 1.341463 1.853267 12 14 0 1.557285 -1.567976 -0.094304 13 6 0 3.402170 -1.342231 -0.384099 14 6 0 1.026472 -3.004634 -1.201300 15 6 0 1.235837 -2.004503 1.721232 16 6 0 -5.164952 -0.088293 0.266313 17 1 0 -1.347785 1.885659 -1.265774 18 1 0 -3.738090 1.809927 -0.839914 19 1 0 -3.447003 -1.931182 0.850768 20 1 0 -1.054552 -1.996617 0.498822 21 1 0 0.730878 0.127539 -1.716735 22 1 0 0.896024 3.935613 0.664936 23 1 0 -0.574256 3.005691 0.819239 24 1 0 -0.004453 3.527936 -0.769949 25 1 0 3.324037 2.979416 -0.704617 26 1 0 2.448466 2.311944 -2.065476 27 1 0 3.585902 1.315574 -1.176703 28 1 0 2.542219 2.244494 2.194498 29 1 0 2.743044 0.524587 1.959702 30 1 0 1.214097 1.160163 2.538904 31 1 0 3.893454 -2.287964 -0.159589 32 1 0 3.868429 -0.585741 0.237180 33 1 0 3.624548 -1.109845 -1.422603 34 1 0 1.571914 -3.905425 -0.924695 35 1 0 1.266572 -2.793636 -2.241692 36 1 0 -0.032531 -3.244361 -1.157323 37 1 0 0.758401 -2.978688 1.809118 38 1 0 0.620148 -1.282068 2.247803 39 1 0 2.178386 -2.069446 2.259278 40 1 0 -5.585658 0.853241 -0.046375 41 1 0 -5.345331 -0.233486 1.320344 42 1 0 -5.601691 -0.890932 -0.308090 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5699954 0.3043041 0.2323583 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1425.2715082668 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -1133.66169045 A.U. after 8 cycles Convg = 0.4684D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000391356 -0.010657823 -0.000340397 2 6 0.000001116 -0.000003124 -0.000001096 3 7 -0.000005897 -0.000000280 -0.000000630 4 6 0.000000037 0.000000307 0.000001367 5 6 -0.000000270 -0.000005466 0.000000368 6 6 0.000428644 0.011704195 0.000376573 7 6 0.000220616 0.006281965 0.000200407 8 14 0.000001190 -0.000000225 0.000000239 9 6 0.000002534 0.000007857 -0.000001491 10 6 0.000000042 -0.000000149 0.000000419 11 6 -0.000000407 -0.000000340 0.000002124 12 14 -0.000275961 -0.007318898 -0.000235601 13 6 0.000000017 -0.000000900 0.000000350 14 6 0.000001599 0.000000191 -0.000001692 15 6 0.000005741 -0.000003359 -0.000007923 16 6 -0.000001807 -0.000002253 0.000000306 17 1 0.000003434 -0.000005710 0.000002814 18 1 0.000000188 0.000000254 -0.000000281 19 1 0.000000346 0.000000470 0.000000051 20 1 -0.000000622 -0.000000584 0.000000790 21 1 0.000005686 -0.000004946 0.000001180 22 1 -0.000001317 -0.000001736 -0.000002224 23 1 0.000001984 -0.000001693 0.000000659 24 1 -0.000001417 0.000004571 -0.000002391 25 1 -0.000000185 0.000000118 0.000000649 26 1 -0.000000150 -0.000000437 0.000000051 27 1 -0.000001156 0.000001298 -0.000000110 28 1 0.000000665 -0.000000540 -0.000001829 29 1 0.000002038 -0.000001934 0.000001431 30 1 -0.000000663 0.000001717 0.000000033 31 1 0.000000455 0.000000103 0.000000057 32 1 0.000000064 -0.000001159 0.000000457 33 1 0.000001366 -0.000000143 -0.000000526 34 1 -0.000000200 -0.000000818 -0.000000085 35 1 -0.000000265 0.000000456 -0.000000036 36 1 0.000001506 0.000001868 0.000000158 37 1 0.000001190 0.000000551 0.000001431 38 1 -0.000006582 0.000001010 -0.000000782 39 1 0.000000712 0.000001158 0.000004708 40 1 0.000003361 0.000001722 -0.000004920 41 1 0.000002377 0.000001824 0.000006141 42 1 0.000001344 0.000000880 -0.000000750 ------------------------------------------------------------------- Cartesian Forces: Max 0.011704195 RMS 0.001653333 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000001( 1) 3 N 2 0.000000( 2) 1 0.000007( 42) 4 C 3 -0.000002( 3) 2 0.000003( 43) 1 -0.000026( 82) 0 5 C 4 -0.000001( 4) 3 -0.000001( 44) 2 -0.000013( 83) 0 6 C 1 0.000001( 5) 2 0.000005( 45) 3 -0.000012( 84) 0 7 C 6 0.000007( 6) 1 0.000015( 46) 2 -0.000001( 85) 0 8 Si 7 0.000005( 7) 6 0.000032( 47) 1 0.000069( 86) 0 9 C 8 -0.000002( 8) 7 0.000037( 48) 6 0.000017( 87) 0 10 C 8 -0.000001( 9) 7 0.000007( 49) 6 0.000005( 88) 0 11 C 8 0.000000( 10) 7 -0.000011( 50) 6 -0.000004( 89) 0 12 Si 7 0.000000( 11) 6 0.000008( 51) 1 0.024249( 90) 0 13 C 12 -0.000001( 12) 7 0.000009( 52) 6 -0.000007( 91) 0 14 C 12 -0.000001( 13) 7 0.000011( 53) 6 -0.000004( 92) 0 15 C 12 -0.000001( 14) 7 -0.000008( 54) 6 -0.000005( 93) 0 16 C 3 0.000001( 15) 2 0.000004( 55) 1 0.000000( 94) 0 17 H 1 -0.000004( 16) 2 -0.000002( 56) 3 -0.000010( 95) 0 18 H 2 0.000000( 17) 1 0.000000( 57) 6 0.000000( 96) 0 19 H 4 0.000000( 18) 3 0.000000( 58) 2 -0.000001( 97) 0 20 H 5 -0.000001( 19) 4 -0.000001( 59) 3 0.000001( 98) 0 21 H 7 0.000001( 20) 6 -0.000004( 60) 1 -0.000015( 99) 0 22 H 9 0.000000( 21) 8 -0.000002( 61) 7 0.000006( 100) 0 23 H 9 0.000001( 22) 8 -0.000004( 62) 7 -0.000003( 101) 0 24 H 9 -0.000002( 23) 8 0.000005( 63) 7 -0.000008( 102) 0 25 H 10 0.000000( 24) 8 -0.000001( 64) 7 -0.000001( 103) 0 26 H 10 0.000000( 25) 8 0.000000( 65) 7 0.000000( 104) 0 27 H 10 -0.000001( 26) 8 0.000001( 66) 7 -0.000002( 105) 0 28 H 11 0.000000( 27) 8 0.000000( 67) 7 -0.000004( 106) 0 29 H 11 0.000001( 28) 8 -0.000003( 68) 7 -0.000005( 107) 0 30 H 11 0.000000( 29) 8 0.000002( 69) 7 -0.000003( 108) 0 31 H 13 0.000000( 30) 12 0.000000( 70) 7 0.000000( 109) 0 32 H 13 -0.000001( 31) 12 0.000000( 71) 7 -0.000001( 110) 0 33 H 13 0.000000( 32) 12 0.000001( 72) 7 -0.000002( 111) 0 34 H 14 0.000000( 33) 12 0.000001( 73) 7 -0.000001( 112) 0 35 H 14 0.000000( 34) 12 -0.000001( 74) 7 0.000000( 113) 0 36 H 14 0.000000( 35) 12 -0.000002( 75) 7 -0.000004( 114) 0 37 H 15 0.000001( 36) 12 0.000002( 76) 7 -0.000001( 115) 0 38 H 15 0.000003( 37) 12 -0.000010( 77) 7 -0.000006( 116) 0 39 H 15 -0.000003( 38) 12 0.000008( 78) 7 0.000001( 117) 0 40 H 16 -0.000005( 39) 3 -0.000007( 79) 2 -0.000004( 118) 0 41 H 16 0.000005( 40) 3 0.000010( 80) 2 -0.000002( 119) 0 42 H 16 0.000000( 41) 3 -0.000001( 81) 2 0.000003( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.024248539 RMS 0.002213599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 28 out of a maximum of 130 on scan point 8 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 17 18 20 19 22 21 24 23 25 27 26 28 Trust test= 7.16D-01 RLast= 3.46D-02 DXMaxT set to 5.00D-02 Eigenvalues --- -0.00017 0.00163 0.00198 0.00308 0.00583 Eigenvalues --- 0.00711 0.00980 0.02348 0.03593 0.04086 Eigenvalues --- 0.04977 0.06926 0.07569 0.07721 0.07776 Eigenvalues --- 0.07963 0.08010 0.08141 0.08181 0.08288 Eigenvalues --- 0.08452 0.08692 0.09079 0.09336 0.09666 Eigenvalues --- 0.09880 0.10585 0.13146 0.13287 0.15845 Eigenvalues --- 0.16756 0.17720 0.17839 0.18321 0.18614 Eigenvalues --- 0.18716 0.19330 0.19608 0.19884 0.20072 Eigenvalues --- 0.20520 0.20862 0.21261 0.21782 0.22300 Eigenvalues --- 0.23062 0.24305 0.26111 0.27611 0.28276 Eigenvalues --- 0.29933 0.30120 0.30227 0.30633 0.31094 Eigenvalues --- 0.31446 0.31536 0.31739 0.32305 0.32467 Eigenvalues --- 0.32610 0.32940 0.33146 0.33603 0.33743 Eigenvalues --- 0.33825 0.34111 0.34248 0.34550 0.35098 Eigenvalues --- 0.35137 0.35721 0.36234 0.36404 0.37623 Eigenvalues --- 0.37868 0.38334 0.38350 0.38365 0.38405 Eigenvalues --- 0.38441 0.38500 0.38522 0.38557 0.38587 Eigenvalues --- 0.38619 0.38758 0.38986 0.39190 0.39289 Eigenvalues --- 0.39454 0.39525 0.39878 0.40070 0.40571 Eigenvalues --- 0.40753 0.41146 0.41245 0.41314 0.41440 Eigenvalues --- 0.41619 0.43913 0.44735 0.46458 0.47271 Eigenvalues --- 0.48999 0.49632 0.50129 0.51850 0.56235 Eigenvalues --- 0.58140 0.60322 0.61849 0.76025 0.84095 Eigenvalues --- 0.96254 2.12199 3.47137 24.160161000.00000 RFO step: Lambda=-1.67166412D-04. Quartic linear search produced a step of 0.18934. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57627 0.00000 -0.00001 -0.00004 -0.00005 2.57623 r2 2.53981 0.00000 0.00001 0.00006 0.00007 2.53988 r3 2.53847 0.00000 0.00000 -0.00005 -0.00005 2.53842 r4 2.57848 0.00000 0.00000 0.00004 0.00004 2.57853 r5 2.65442 0.00000 0.00001 0.00004 0.00005 2.65447 r6 2.87044 0.00001 0.00000 -0.00006 -0.00006 2.87038 r7 3.72365 0.00001 0.00001 0.00017 0.00018 3.72383 r8 3.57228 0.00000 0.00001 -0.00003 -0.00002 3.57225 r9 3.55405 0.00000 0.00000 -0.00002 -0.00003 3.55402 r10 3.55737 0.00000 0.00001 0.00003 0.00004 3.55741 r11 3.66856 0.00000 -0.00002 -0.00008 -0.00010 3.66846 r12 3.55477 0.00000 0.00001 -0.00001 0.00000 3.55477 r13 3.57113 0.00000 0.00000 -0.00001 -0.00001 3.57112 r14 3.58055 0.00000 -0.00001 0.00002 0.00001 3.58056 r15 2.82593 0.00000 0.00000 0.00000 0.00000 2.82593 r16 2.01243 0.00000 0.00000 0.00002 0.00002 2.01244 r17 2.01932 0.00000 0.00000 0.00001 0.00001 2.01933 r18 2.02125 0.00000 0.00000 -0.00001 -0.00001 2.02124 r19 2.01128 0.00000 0.00000 0.00000 0.00000 2.01128 r20 2.06919 0.00000 -0.00001 0.00002 0.00001 2.06920 r21 2.05858 0.00000 0.00000 -0.00001 -0.00001 2.05857 r22 2.05195 0.00000 0.00001 0.00002 0.00003 2.05198 r23 2.05415 0.00000 0.00000 -0.00002 -0.00003 2.05412 r24 2.05708 0.00000 0.00000 0.00000 0.00000 2.05708 r25 2.05758 0.00000 0.00000 -0.00001 -0.00001 2.05757 r26 2.04732 0.00000 0.00000 0.00003 0.00004 2.04736 r27 2.05735 0.00000 0.00000 0.00002 0.00002 2.05737 r28 2.04797 0.00000 -0.00001 0.00000 -0.00001 2.04796 r29 2.05555 0.00000 0.00000 -0.00003 -0.00003 2.05553 r30 2.05813 0.00000 0.00000 -0.00001 -0.00001 2.05813 r31 2.04899 0.00000 -0.00001 0.00002 0.00001 2.04900 r32 2.05446 0.00000 0.00001 0.00000 0.00000 2.05446 r33 2.05750 0.00000 0.00000 0.00000 0.00000 2.05750 r34 2.05675 0.00000 0.00000 0.00000 0.00000 2.05675 r35 2.05354 0.00000 0.00000 0.00000 0.00000 2.05354 r36 2.05686 0.00000 0.00000 -0.00001 -0.00001 2.05685 r37 2.05126 0.00000 0.00002 -0.00010 -0.00008 2.05118 r38 2.05460 0.00000 -0.00002 0.00011 0.00009 2.05469 r39 2.03640 0.00000 0.00000 0.00002 0.00002 2.03641 r40 2.03933 0.00000 -0.00001 -0.00009 -0.00010 2.03923 r41 2.03960 0.00000 0.00001 0.00007 0.00008 2.03968 a1 2.11789 0.00001 0.00000 -0.00002 -0.00002 2.11787 a2 2.08272 0.00000 0.00000 0.00001 0.00001 2.08273 a3 2.12219 0.00000 0.00000 0.00001 0.00000 2.12219 a4 2.11787 0.00000 -0.00001 0.00000 -0.00001 2.11786 a5 2.11114 0.00002 0.00000 -0.00011 -0.00011 2.11104 a6 1.99650 0.00003 -0.00008 0.00012 0.00003 1.99654 a7 2.00662 0.00004 -0.00004 -0.00009 -0.00013 2.00649 a8 1.86522 0.00001 -0.00002 0.00003 0.00001 1.86524 a9 1.94530 -0.00001 0.00000 0.00035 0.00035 1.94565 a10 2.01586 0.00001 0.00003 0.00008 0.00010 2.01596 a11 1.93670 0.00001 -0.00004 -0.00019 -0.00022 1.93648 a12 1.88735 0.00001 0.00006 -0.00004 0.00002 1.88737 a13 1.95033 -0.00001 -0.00006 0.00006 0.00000 1.95033 a14 2.11275 0.00000 -0.00003 -0.00017 -0.00020 2.11255 a15 2.06321 0.00000 0.00000 0.00006 0.00006 2.06328 a16 2.12474 0.00000 0.00000 0.00005 0.00005 2.12479 a17 2.03716 0.00000 0.00001 0.00002 0.00003 2.03719 a18 2.05192 0.00000 0.00001 0.00000 0.00001 2.05194 a19 1.85948 0.00000 0.00001 0.00003 0.00004 1.85951 a20 1.85949 0.00000 0.00004 0.00006 0.00010 1.85958 a21 1.98967 0.00000 -0.00006 -0.00029 -0.00035 1.98932 a22 1.98500 0.00000 0.00001 0.00021 0.00022 1.98522 a23 1.90743 0.00000 0.00002 -0.00006 -0.00003 1.90740 a24 1.93710 0.00000 -0.00002 0.00024 0.00023 1.93732 a25 1.99415 0.00000 -0.00001 -0.00022 -0.00022 1.99393 a26 1.89362 0.00000 0.00000 -0.00020 -0.00021 1.89341 a27 2.00171 0.00000 0.00002 0.00014 0.00016 2.00186 a28 1.94605 0.00000 -0.00001 0.00008 0.00007 1.94612 a29 1.88224 0.00000 0.00001 0.00012 0.00012 1.88236 a30 2.00115 0.00000 0.00003 -0.00004 -0.00001 2.00114 a31 1.95349 0.00000 -0.00003 -0.00008 -0.00011 1.95338 a32 1.91711 0.00000 -0.00003 0.00005 0.00003 1.91714 a33 1.92902 0.00000 0.00001 -0.00008 -0.00007 1.92895 a34 2.00175 0.00000 0.00002 0.00002 0.00003 2.00178 a35 1.93691 0.00000 0.00004 -0.00011 -0.00007 1.93684 a36 1.99075 -0.00001 -0.00009 0.00026 0.00017 1.99092 a37 1.91864 0.00001 0.00005 -0.00017 -0.00012 1.91852 a38 1.89879 -0.00001 0.00000 0.00001 0.00002 1.89880 a39 1.90297 0.00001 -0.00001 -0.00014 -0.00015 1.90282 a40 1.90305 0.00000 0.00001 0.00012 0.00013 1.90318 d1 -0.00728 -0.00003 -0.00001 -0.00015 -0.00016 -0.00744 d2 0.00173 -0.00001 0.00002 0.00009 0.00011 0.00184 d3 0.01705 -0.00001 0.00000 0.00005 0.00006 0.01710 d4 3.17924 0.00000 0.00000 0.00035 0.00035 3.17959 d6 5.80779 0.00002 0.00016 0.00123 0.00139 5.80918 d7 3.75354 0.00000 0.00012 0.00085 0.00097 3.75451 d8 1.61443 0.00000 0.00013 0.00097 0.00111 1.61554 d10 3.15609 -0.00001 -0.00016 0.00036 0.00020 3.15629 d11 1.13296 0.00000 -0.00012 0.00031 0.00019 1.13316 d12 5.30535 0.00000 -0.00011 0.00020 0.00010 5.30544 d13 3.14054 0.00000 0.00031 0.00234 0.00265 3.14318 d14 3.12786 -0.00001 0.00002 0.00007 0.00009 3.12795 d15 3.15349 0.00000 -0.00002 0.00001 -0.00001 3.15348 d16 3.14261 0.00000 0.00001 -0.00001 0.00000 3.14261 d17 3.13903 0.00000 -0.00002 -0.00017 -0.00019 3.13884 d18 5.20616 -0.00001 0.00009 -0.00024 -0.00015 5.20600 d19 3.09481 0.00001 -0.00003 -0.00108 -0.00111 3.09370 d20 1.04305 0.00000 -0.00005 -0.00095 -0.00100 1.04206 d21 5.13442 -0.00001 0.00000 -0.00084 -0.00085 5.13358 d22 3.13246 0.00000 0.00028 -0.00233 -0.00205 3.13041 d23 1.07660 0.00000 0.00028 -0.00247 -0.00220 1.07440 d24 5.23044 0.00000 0.00030 -0.00254 -0.00224 5.22820 d25 3.09581 0.00000 -0.00043 0.00050 0.00007 3.09588 d26 1.00718 -0.00001 -0.00043 0.00057 0.00014 1.00731 d27 5.14669 0.00000 -0.00043 0.00036 -0.00006 5.14663 d28 3.24174 0.00000 -0.00018 0.00022 0.00004 3.24178 d29 1.16191 0.00000 -0.00020 0.00016 -0.00004 1.16187 d30 5.28860 0.00000 -0.00019 0.00026 0.00007 5.28868 d31 3.13220 0.00000 -0.00042 0.00196 0.00154 3.13373 d32 1.07506 0.00000 -0.00041 0.00196 0.00155 1.07661 d33 5.24001 0.00000 -0.00045 0.00209 0.00164 5.24164 d34 2.04424 0.00000 -0.00006 -0.00013 -0.00019 2.04405 d35 -0.08765 -0.00001 -0.00004 -0.00027 -0.00031 -0.08796 d36 4.09956 0.00000 0.00002 -0.00041 -0.00039 4.09917 d37 -0.05437 0.00000 -0.00377 -0.02921 -0.03298 -0.08735 d38 4.14306 0.00000 -0.00368 -0.02852 -0.03220 4.11086 d39 2.03354 0.00000 -0.00366 -0.02846 -0.03213 2.00141 d5 7.17059 0.00007 0.00012 -0.00053 -0.00040 7.17018 d9 3.14159 0.02425 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000069 0.002500 YES RMS Force 0.000009 0.001667 YES Maximum Displacement 0.032975 0.010000 NO RMS Displacement 0.005159 0.006667 YES Predicted change in Energy=-3.222820D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.363281( 1) 3 3 N 2 1.344045( 2) 1 121.345( 42) 4 4 C 3 1.343275( 3) 2 119.332( 43) 1 -0.426( 82) 0 5 5 C 4 1.364498( 4) 3 121.593( 44) 2 0.105( 83) 0 6 6 C 1 1.404686( 5) 2 121.345( 45) 3 0.980( 84) 0 7 7 C 6 1.518938( 6) 1 120.953( 46) 2 182.177( 85) 0 8 8 Si 7 1.970568( 7) 6 114.393( 47) 1 410.821( 86) 0 9 9 C 8 1.890355( 8) 7 114.964( 48) 6 332.842( 87) 0 10 10 C 8 1.880709( 9) 7 106.870( 49) 6 215.117( 88) 0 11 11 C 8 1.882501( 10) 7 111.477( 50) 6 92.564( 89) 0 12 12 Si 7 1.941268( 11) 6 115.506( 51) 1 180.000( 90) 0 13 13 C 12 1.881103( 12) 7 110.952( 52) 6 180.842( 91) 0 14 14 C 12 1.889755( 13) 7 108.138( 53) 6 64.925( 92) 0 15 15 C 12 1.894750( 14) 7 111.746( 54) 6 303.980( 93) 0 16 16 C 3 1.495417( 15) 2 121.040( 55) 1 180.091( 94) 0 17 17 H 1 1.064940( 16) 2 118.217( 56) 3 179.218( 95) 0 18 18 H 2 1.068581( 17) 1 121.742( 57) 6 180.681( 96) 0 19 19 H 4 1.069594( 18) 3 116.722( 58) 2 180.058( 97) 0 20 20 H 5 1.064323( 19) 4 117.567( 59) 3 179.842( 98) 0 21 21 H 7 1.094972( 20) 6 106.542( 60) 1 298.282( 99) 0 22 22 H 9 1.089348( 21) 8 106.546( 61) 7 177.256(100) 0 23 23 H 9 1.085860( 22) 8 113.980( 62) 7 59.705(101) 0 24 24 H 9 1.086993( 23) 8 113.745( 63) 7 294.132(102) 0 25 25 H 10 1.088558( 24) 8 109.286( 64) 7 179.359(103) 0 26 26 H 10 1.088819( 25) 8 111.000( 65) 7 61.559(104) 0 27 27 H 10 1.083416( 26) 8 114.244( 66) 7 299.554(105) 0 28 28 H 11 1.088711( 27) 8 108.484( 67) 7 177.381(106) 0 29 29 H 11 1.083734( 28) 8 114.698( 68) 7 57.715(107) 0 30 30 H 11 1.087737( 29) 8 111.504( 69) 7 294.880(108) 0 31 31 H 13 1.089114( 30) 12 107.852( 70) 7 185.740(109) 0 32 32 H 13 1.084284( 31) 12 114.657( 71) 7 66.570(110) 0 33 33 H 13 1.087175( 32) 12 111.921( 72) 7 303.019(111) 0 34 34 H 14 1.088781( 33) 12 109.844( 73) 7 179.550(112) 0 35 35 H 14 1.088385( 34) 12 110.521( 74) 7 61.685(113) 0 36 36 H 14 1.086689( 35) 12 114.694( 75) 7 300.324(114) 0 37 37 H 15 1.088436( 36) 12 110.973( 76) 7 117.115(115) 0 38 38 H 15 1.085435( 37) 12 114.072( 77) 7 -5.040(116) 0 39 39 H 15 1.087296( 38) 12 109.923( 78) 7 234.865(117) 0 40 40 H 16 1.077623( 39) 3 108.793( 79) 2 -5.005(118) 0 41 41 H 16 1.079114( 40) 3 109.023( 80) 2 235.535(119) 0 42 42 H 16 1.079353( 41) 3 109.044( 81) 2 114.672(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.363281 3 7 0 1.147883 0.000000 2.062437 4 6 0 2.319027 -0.008713 1.404612 5 6 0 2.373048 -0.015451 0.041200 6 6 0 1.199501 -0.020515 -0.730698 7 6 0 1.190466 0.029131 -2.248797 8 14 0 0.103912 1.486768 -3.008951 9 6 0 -1.331470 2.062299 -1.921806 10 6 0 -0.664643 0.825628 -4.593023 11 6 0 1.139326 3.027675 -3.320932 12 14 0 2.936346 -0.007731 -3.096773 13 6 0 2.776986 0.084810 -4.968828 14 6 0 3.737080 -1.677999 -2.722338 15 6 0 4.049985 1.392032 -2.471832 16 6 0 1.139931 -0.002040 3.557832 17 1 0 -0.938297 -0.012803 -0.503518 18 1 0 -0.908739 0.004737 1.925452 19 1 0 3.206235 -0.009319 2.002017 20 1 0 3.335295 -0.019602 -0.413604 21 1 0 0.657563 -0.865696 -2.586823 22 1 0 -1.802789 2.893607 -2.444746 23 1 0 -1.026119 2.435661 -0.948948 24 1 0 -2.103913 1.310313 -1.782513 25 1 0 -1.285331 1.599238 -5.041613 26 1 0 -1.313729 -0.023897 -4.386814 27 1 0 0.055174 0.516147 -5.341270 28 1 0 0.504575 3.782539 -3.781979 29 1 0 1.986602 2.878139 -3.979903 30 1 0 1.512489 3.452218 -2.391586 31 1 0 3.771020 -0.042654 -5.395230 32 1 0 2.387713 1.024791 -5.343759 33 1 0 2.158933 -0.717703 -5.363712 34 1 0 4.717418 -1.731692 -3.192974 35 1 0 3.140173 -2.488588 -3.136136 36 1 0 3.876492 -1.887828 -1.665253 37 1 0 4.927071 0.994924 -1.964172 38 1 0 3.556105 2.082051 -1.794982 39 1 0 4.414644 1.978408 -3.311713 40 1 0 0.121743 0.085646 3.899705 41 1 0 1.714676 0.839063 3.913783 42 1 0 1.564714 -0.929305 3.911021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363281 0.000000 3 N 2.360357 1.344045 0.000000 4 C 2.711254 2.319412 1.343275 0.000000 5 C 2.373456 2.716522 2.363613 1.364498 0.000000 6 C 1.404686 2.413290 2.793687 2.411022 1.404658 7 C 2.544631 3.803310 4.311543 3.823936 2.577708 8 Si 3.357836 4.619273 5.386960 5.159723 4.087672 9 C 3.117568 4.100937 5.125863 5.355397 4.679091 10 C 4.713732 6.049873 6.947090 6.750558 5.604552 11 C 4.636105 5.692691 6.176371 5.739522 4.699640 12 Si 4.267575 5.339875 5.460413 4.543518 3.188141 13 C 5.692811 6.914799 7.218023 6.390556 5.027285 14 C 4.918594 5.785648 5.693302 4.672163 3.501684 15 C 4.944702 5.748758 5.560535 4.470472 3.332935 16 C 3.735989 2.472954 1.495417 2.454927 3.726587 17 H 1.064940 2.089379 3.307029 3.775068 3.355850 18 H 2.129130 1.068581 2.061185 3.269546 3.784301 19 H 3.779961 3.269253 2.059259 1.069594 2.130503 20 H 3.360900 3.779140 3.303927 2.082986 1.064323 21 H 2.805971 4.096967 4.754521 4.407544 3.251509 22 H 4.195211 5.111172 6.115074 6.342743 5.663935 23 H 2.808179 3.511662 4.441528 4.764894 4.306121 24 H 3.052985 4.004920 5.203339 5.608921 5.012659 25 H 5.443115 6.725497 7.677606 7.558487 6.467299 26 H 4.579366 5.898309 6.903112 6.836503 5.761919 27 H 5.366434 6.724616 7.501687 7.134945 5.884396 28 H 5.372668 6.405927 6.991327 6.675819 5.703737 29 H 5.298103 6.385913 6.745147 6.118613 4.969051 30 H 4.463756 5.320193 5.647041 5.199968 4.322469 31 H 6.582622 7.739501 7.905660 6.953221 5.613362 32 H 5.941980 7.192757 7.578860 6.827398 5.484533 33 H 5.826276 7.101304 7.528945 6.807239 5.454546 34 H 5.953812 6.783233 6.584807 5.464315 4.347578 35 H 5.088134 6.024825 6.098152 5.238555 4.098824 36 H 4.622137 5.269070 4.990478 3.921841 2.945865 37 H 5.396654 6.028088 5.611214 4.376973 3.400796 38 H 4.494750 5.191863 5.001415 4.017345 3.028317 39 H 5.862646 6.727462 6.592975 5.530279 4.402910 40 H 3.902544 2.540788 2.106146 3.326026 4.468406 41 H 4.354519 3.185781 2.110156 2.716597 4.020018 42 H 4.313702 3.130961 2.110596 2.774628 4.057591 6 7 8 9 10 6 C 0.000000 7 C 1.518938 0.000000 8 Si 2.943239 1.970568 0.000000 9 C 3.487502 3.255896 1.890355 0.000000 10 C 4.371332 3.093740 1.880709 3.018180 0.000000 11 C 4.000550 3.184863 1.882501 2.999056 3.117937 12 Si 2.935150 1.941268 3.203735 4.886699 3.987527 13 C 4.523417 3.149399 3.598879 5.483996 3.540459 14 C 3.626733 3.102221 4.826780 6.349873 5.398405 15 C 3.626582 3.175546 3.983586 5.450857 5.200767 16 C 4.288983 5.806932 6.812673 6.355765 8.389157 17 H 2.149849 2.753069 3.100340 2.544047 4.183527 18 H 3.391231 4.672431 5.250734 4.383339 6.574493 19 H 3.390404 4.704703 6.080500 6.346555 7.692554 20 H 2.159205 2.823226 4.409854 5.328010 5.846492 21 H 2.110268 1.094972 2.453326 3.601618 2.938306 22 H 4.521483 4.147673 2.435781 1.089348 3.191709 23 H 3.321719 3.520546 2.533965 1.085860 4.000269 24 H 3.713484 3.565358 2.531754 1.086993 3.194586 25 H 5.232780 4.049028 2.464622 3.154322 1.088558 26 H 4.436612 3.293163 2.488036 3.229364 1.088819 27 H 4.780676 3.330084 2.526696 4.000763 1.083416 28 H 4.925085 4.112075 2.455335 3.128982 3.281492 29 H 4.424822 3.427449 2.534400 3.988854 3.408492 30 H 3.862174 3.441165 2.495641 3.200105 4.060198 31 H 5.326449 4.069945 4.634775 6.521572 4.590486 32 H 4.876971 3.464611 3.298560 5.159313 3.149627 33 H 4.782405 3.346399 3.824618 5.635428 3.308840 34 H 4.622410 4.053561 5.628213 7.252536 6.120997 35 H 3.955215 3.305698 5.003850 6.494672 5.251969 36 H 3.395074 3.351118 5.236963 6.541574 6.046205 37 H 4.055534 3.869883 4.959470 6.349049 6.181164 38 H 3.332727 3.164914 3.707522 4.889260 5.217504 39 H 4.581973 3.914690 4.349228 5.912419 5.363750 40 H 4.755361 6.240948 7.049325 6.317355 8.561098 41 H 4.751366 6.237642 7.137109 6.695477 8.833294 42 H 4.743926 6.245160 7.473778 7.166551 8.964853 11 12 13 14 15 11 C 0.000000 12 Si 3.534575 0.000000 13 C 3.749393 1.881103 0.000000 14 C 5.408328 1.889755 3.012639 0.000000 15 C 3.445030 1.894750 3.092627 3.096087 0.000000 16 C 7.516420 6.892816 8.682823 6.999610 6.838764 17 H 4.636685 4.662388 5.809634 5.436468 5.543535 18 H 6.391969 6.325155 7.818061 6.783596 6.771236 19 H 6.467552 5.105929 6.984683 5.038434 4.763510 20 H 4.749814 2.712693 4.590499 2.870882 2.596111 21 H 3.991159 2.487772 3.327065 3.187731 4.076651 22 H 3.072737 5.594846 5.935880 7.187961 6.042385 23 H 3.265874 5.126836 6.012449 6.538744 5.401404 24 H 3.979279 5.372963 5.956310 6.628007 6.192923 25 H 3.298505 4.918060 4.336037 6.429925 5.925564 26 H 4.057792 4.441577 4.133341 5.569310 5.868683 27 H 3.400724 3.689629 2.780831 5.022899 4.995934 28 H 1.088711 4.555125 4.499518 6.433460 4.472241 29 H 1.083734 3.163886 3.066817 5.040242 2.956406 30 H 1.087737 3.807349 4.424994 5.601547 3.269509 31 H 4.544827 2.445568 1.089114 3.133665 3.268394 32 H 3.108351 2.532991 1.084284 3.999715 3.338560 33 H 4.386389 2.499488 1.087175 3.223286 4.048460 34 H 5.955728 2.480628 3.196656 1.088781 3.274625 35 H 5.870835 2.489528 3.180101 1.088385 4.040826 36 H 5.864770 2.543205 4.001727 1.086689 3.382033 37 H 4.507759 2.500218 3.805145 3.022485 1.088436 38 H 3.010573 2.538888 3.830052 3.876947 1.085435 39 H 3.439296 2.485218 3.002277 3.765072 1.087296 40 H 7.863116 7.541977 9.257493 7.748067 7.598303 41 H 7.580379 7.166410 8.977648 7.379960 6.821695 42 H 8.254683 7.199990 9.019409 7.020054 7.232288 16 17 18 19 20 16 C 0.000000 17 H 4.562204 0.000000 18 H 2.619496 2.429213 0.000000 19 H 2.586547 4.843023 4.115710 0.000000 20 H 4.537866 4.274544 4.845988 2.419088 0.000000 21 H 6.223774 2.759412 4.855057 5.318512 3.550917 22 H 7.285280 3.600407 5.314464 7.300069 6.245977 23 H 5.562843 2.490201 3.766344 5.709548 5.033572 24 H 6.384674 2.178330 4.108767 6.652952 5.764336 25 H 9.077248 4.828397 7.157112 8.507312 6.737159 26 H 8.314946 3.901418 6.325309 7.826076 6.115542 27 H 8.979935 4.966953 7.348191 8.008069 5.943746 28 H 8.282484 5.218698 6.988849 7.425077 5.815084 29 H 8.113552 5.384964 7.177231 6.753390 4.788983 30 H 6.889577 4.645162 6.031939 5.844207 4.391875 31 H 9.331752 6.790243 8.688773 7.418851 5.000699 32 H 9.047080 5.963797 8.046647 7.463229 5.127875 33 H 9.008023 5.806135 7.941312 7.473461 5.135635 34 H 7.833485 6.494218 7.801738 5.677868 3.544914 35 H 7.415733 5.449230 6.944785 5.705415 3.680510 36 H 6.190765 5.295993 6.274822 4.174555 2.312961 37 H 6.769704 6.127934 7.082819 4.438518 2.442801 38 H 6.231689 5.124056 6.171847 4.348958 2.524660 39 H 7.863623 6.364343 7.724097 5.800607 3.681857 40 H 1.077623 4.530094 2.228478 3.622751 5.379835 41 H 1.079114 5.222690 3.395860 2.568920 4.699998 42 H 1.079353 5.156859 3.306492 2.680534 4.760766 21 22 23 24 25 21 H 0.000000 22 H 4.495094 0.000000 23 H 4.051713 1.746523 0.000000 24 H 3.606616 1.742426 1.767167 0.000000 25 H 3.984561 2.947350 4.185296 3.372727 0.000000 26 H 2.799033 3.538734 4.236870 3.030989 1.750467 27 H 3.139958 4.182606 4.913881 4.237583 1.749239 28 H 4.801864 2.811107 3.490439 4.112661 3.091480 29 H 4.209907 4.088573 4.296389 4.900909 3.669927 30 H 4.406064 3.362431 3.091782 4.247010 4.275977 31 H 4.272957 6.956603 6.994570 7.028306 5.327997 32 H 3.764048 5.427435 5.741007 5.739225 3.729951 33 H 3.160241 6.103865 6.291137 5.925343 4.163523 34 H 4.195211 8.029093 7.442493 7.600904 7.109540 35 H 3.016435 7.340226 6.811021 6.615465 6.318723 36 H 3.500793 7.464848 6.575807 6.782853 7.085468 37 H 4.698756 7.009063 6.208613 7.040398 6.959151 38 H 4.209249 5.458805 4.673070 5.712402 5.849207 39 H 4.767604 6.343949 5.949255 6.728773 5.968755 40 H 6.577781 7.200036 5.509046 6.224222 9.177036 41 H 6.803056 7.551463 5.805793 6.873971 9.475074 42 H 6.561170 8.145582 6.454046 7.133795 9.729643 26 27 28 29 30 26 H 0.000000 27 H 1.754004 0.000000 28 H 4.261574 3.647282 0.000000 29 H 4.413567 3.341069 1.747432 0.000000 30 H 4.904266 4.409639 1.748770 1.754167 0.000000 31 H 5.183814 3.758016 5.282457 3.703827 5.131956 32 H 3.964361 2.387354 3.686535 2.335785 3.920937 33 H 3.673565 2.438994 5.048858 3.856774 5.161363 34 H 6.380952 5.603969 6.964318 5.415455 6.147090 35 H 5.241769 4.838209 6.833047 5.553776 6.204586 36 H 6.149759 5.821913 6.928450 5.625276 5.884909 37 H 6.771616 5.947218 5.534771 4.031876 4.228516 38 H 5.904904 5.223479 4.018912 2.805525 2.531730 39 H 6.162736 5.026160 4.331821 2.674206 3.382492 40 H 8.410647 9.251236 8.533571 8.565274 7.269685 41 H 8.877829 9.408200 8.327853 8.157331 6.828406 42 H 8.829454 9.485406 9.083370 8.771619 7.676153 31 32 33 34 35 31 H 0.000000 32 H 1.748036 0.000000 33 H 1.748001 1.757562 0.000000 34 H 2.932311 4.201381 3.505156 0.000000 35 H 3.388814 4.217064 3.010142 1.750378 0.000000 36 H 4.162754 4.922522 4.242381 1.750848 1.751165 37 H 3.766322 4.227392 4.706650 2.998058 4.086731 38 H 4.185970 3.882880 4.746214 4.224650 4.781468 39 H 2.973211 3.024408 4.070374 3.724327 4.648565 40 H 9.986465 9.563380 9.518739 8.644596 8.077169 41 H 9.574116 9.283833 9.417685 8.132111 7.925066 42 H 9.605219 9.494566 9.296157 7.813457 7.387548 36 37 38 39 40 36 H 0.000000 37 H 3.082747 0.000000 38 H 3.984898 1.757845 0.000000 39 H 4.236534 1.745190 1.745940 0.000000 40 H 6.997249 7.635641 6.943337 8.603260 0.000000 41 H 6.575334 6.700308 6.125837 7.797161 1.762178 42 H 6.112112 7.037471 6.752212 8.291247 1.764205 41 42 41 H 0.000000 42 H 1.774717 0.000000 Interatomic angles: C1-C2-N3=121.3449 C2-N3-C4=119.3317 N3-C4-C5=121.5927 C2-C1-C6=121.3447 C1-C6-C7=120.9535 C6-C7-Si8=114.3933 C7-Si8-C9=114.9636 C7-Si8-C10=106.8701 C9-Si8-C10=106.3273 C7-Si8-C11=111.4773 C9-Si8-C11=105.2921 C10-Si8-C11=111.8963 C6-C7-Si12=115.5059 Si8-C7-Si12=109.9644 C7-Si12-C13=110.9523 C7-Si12-C14=108.1381 C13-Si12-C14=106.0552 C7-Si12-C15=111.7459 C13-Si12-C15=109.9799 C14-Si12-C15=109.7891 C2-N3-C16=121.0402 C4-N3-C16=119.6261 C2-C1-H17=118.2171 C6-C1-H17=120.4146 C1-C2-H18=121.7417 N3-C2-H18=116.9127 N3-C4-H19=116.7224 C5-C4-H19=121.6849 C4-C5-H20=117.5673 C6-C7-H21=106.5422 Si8-C7-H21=102.5364 Si12-C7-H21=106.6983 Si8-C9-H22=106.5463 Si8-C9-H23=113.9796 H22-C9-H23=106.82 Si8-C9-H24=113.7447 H22-C9-H24=106.379 H23-C9-H24=108.8379 Si8-C10-H25=109.2857 Si8-C10-H26=111.0005 H25-C10-H26=107.0148 Si8-C10-H27=114.2436 H25-C10-H27=107.2914 H26-C10-H27=107.6977 Si8-C11-H28=108.4843 Si8-C11-H29=114.6982 H28-C11-H29=107.097 Si8-C11-H30=111.5045 H28-C11-H30=106.9307 H29-C11-H30=107.7676 Si12-C13-H31=107.8515 Si12-C13-H32=114.657 H31-C13-H32=107.0827 Si12-C13-H33=111.9205 H31-C13-H33=106.874 H32-C13-H33=108.0731 Si12-C14-H34=109.844 Si12-C14-H35=110.5207 H34-C14-H35=107.0219 Si12-C14-H36=114.6936 H34-C14-H36=107.1845 H35-C14-H36=107.241 Si12-C15-H37=110.973 Si12-C15-H38=114.0715 H37-C15-H38=107.9234 Si12-C15-H39=109.9229 H37-C15-H39=106.6653 H38-C15-H39=106.9445 N3-C16-H40=108.7934 N3-C16-H41=109.0234 H40-C16-H41=109.5825 N3-C16-H42=109.0442 H40-C16-H42=109.7515 H41-C16-H42=110.6136 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.758373 1.027986 -0.785899 2 6 0 -3.102808 0.996711 -0.562179 3 7 0 -3.689573 -0.060740 0.024302 4 6 0 -2.937248 -1.111823 0.389843 5 6 0 -1.588789 -1.132385 0.182260 6 6 0 -0.933291 -0.052109 -0.431247 7 6 0 0.569937 0.011765 -0.639567 8 14 0 1.425619 1.627147 0.096292 9 6 0 0.305308 3.146159 0.200909 10 6 0 2.826814 2.083092 -1.072396 11 6 0 2.040836 1.342073 1.852439 12 14 0 1.557293 -1.568204 -0.094273 13 6 0 3.402113 -1.341814 -0.383992 14 6 0 1.026766 -3.004729 -1.201573 15 6 0 1.235857 -2.005018 1.721202 16 6 0 -5.165291 -0.088688 0.264605 17 1 0 -1.347571 1.885426 -1.265623 18 1 0 -3.737872 1.810253 -0.839142 19 1 0 -3.447081 -1.930698 0.851953 20 1 0 -1.054737 -1.996689 0.499358 21 1 0 0.730812 0.127188 -1.716488 22 1 0 0.894770 3.934887 0.666875 23 1 0 -0.574707 3.003616 0.820865 24 1 0 -0.006056 3.527943 -0.768032 25 1 0 3.321540 2.981397 -0.707356 26 1 0 2.446898 2.310462 -2.067129 27 1 0 3.585977 1.317232 -1.176892 28 1 0 2.543974 2.245549 2.192845 29 1 0 2.745668 0.525702 1.958407 30 1 0 1.216937 1.160501 2.539020 31 1 0 3.893803 -2.287397 -0.159751 32 1 0 3.868109 -0.585277 0.237435 33 1 0 3.624312 -1.109066 -1.422454 34 1 0 1.571142 -3.905888 -0.924066 35 1 0 1.268385 -2.794122 -2.241692 36 1 0 -0.032491 -3.243583 -1.158971 37 1 0 0.758329 -2.979172 1.808860 38 1 0 0.620392 -1.282684 2.248085 39 1 0 2.178535 -2.070322 2.259075 40 1 0 -5.581330 0.864042 -0.019104 41 1 0 -5.347591 -0.265045 1.313487 42 1 0 -5.604895 -0.871601 -0.334392 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5699789 0.3042957 0.2323478 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1425.2551713170 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.66169024 A.U. after 9 cycles Convg = 0.7329D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000394680 -0.010683983 -0.000331095 2 6 0.000000867 -0.000008178 -0.000002516 3 7 0.000014121 -0.000003663 0.000000305 4 6 -0.000001678 -0.000001247 0.000001743 5 6 -0.000003822 -0.000004395 -0.000004492 6 6 0.000419015 0.011718395 0.000376399 7 6 0.000209534 0.006274989 0.000176637 8 14 0.000025761 0.000018194 -0.000002189 9 6 0.000006881 0.000010840 0.000013005 10 6 0.000001161 -0.000007386 0.000000201 11 6 0.000009782 -0.000007661 0.000007440 12 14 -0.000290910 -0.007286031 -0.000236354 13 6 -0.000002674 -0.000007629 -0.000001881 14 6 0.000001037 0.000003860 -0.000004919 15 6 0.000035733 -0.000013429 -0.000069711 16 6 -0.000017445 -0.000001683 0.000000614 17 1 0.000011083 0.000000376 0.000015300 18 1 -0.000001750 0.000003914 0.000001703 19 1 -0.000000597 -0.000002103 -0.000003205 20 1 0.000004731 -0.000001003 -0.000002775 21 1 0.000001691 -0.000009756 0.000013247 22 1 -0.000000718 -0.000005379 -0.000005694 23 1 -0.000013647 0.000003002 -0.000004044 24 1 -0.000004705 0.000002788 -0.000007946 25 1 0.000002093 -0.000000499 -0.000000214 26 1 -0.000001508 0.000000850 -0.000000348 27 1 -0.000003647 -0.000002318 0.000000454 28 1 0.000005673 -0.000000814 -0.000003647 29 1 0.000005412 -0.000006401 0.000007565 30 1 0.000004608 0.000002009 0.000010831 31 1 0.000001232 -0.000001916 -0.000000039 32 1 0.000003450 -0.000011689 0.000002186 33 1 0.000002914 -0.000001199 -0.000005943 34 1 -0.000001303 -0.000004840 -0.000000160 35 1 -0.000000476 0.000000667 -0.000000829 36 1 0.000003748 0.000010736 0.000005495 37 1 0.000004733 0.000004474 0.000010722 38 1 -0.000031448 0.000019377 0.000013951 39 1 -0.000012883 -0.000007838 0.000029836 40 1 0.000000198 0.000002539 -0.000003810 41 1 0.000002946 -0.000000340 0.000006999 42 1 0.000005489 0.000004370 -0.000002823 ------------------------------------------------------------------- Cartesian Forces: Max 0.011718395 RMS 0.001654099 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000008( 1) 3 N 2 -0.000001( 2) 1 -0.000015( 42) 4 C 3 0.000003( 3) 2 -0.000025( 43) 1 -0.000033( 82) 0 5 C 4 0.000007( 4) 3 0.000001( 44) 2 -0.000012( 83) 0 6 C 1 0.000000( 5) 2 -0.000040( 45) 3 -0.000039( 84) 0 7 C 6 0.000019( 6) 1 0.000111( 46) 2 -0.000032( 85) 0 8 Si 7 -0.000021( 7) 6 0.000090( 47) 1 0.000239( 86) 0 9 C 8 0.000010( 8) 7 0.000081( 48) 6 -0.000031( 87) 0 10 C 8 0.000004( 9) 7 -0.000023( 49) 6 0.000023( 88) 0 11 C 8 0.000000( 10) 7 -0.000146( 50) 6 -0.000044( 89) 0 12 Si 7 -0.000007( 11) 6 0.000060( 51) 1 0.024100( 90) 0 13 C 12 0.000004( 12) 7 0.000033( 52) 6 -0.000074( 91) 0 14 C 12 -0.000008( 13) 7 0.000006( 53) 6 -0.000037( 92) 0 15 C 12 -0.000005( 14) 7 -0.000036( 54) 6 -0.000063( 93) 0 16 C 3 0.000001( 15) 2 -0.000032( 55) 1 -0.000001( 94) 0 17 H 1 -0.000017( 16) 2 -0.000017( 56) 3 0.000000( 95) 0 18 H 2 0.000002( 17) 1 0.000001( 57) 6 -0.000007( 96) 0 19 H 4 -0.000002( 18) 3 0.000005( 58) 2 0.000004( 97) 0 20 H 5 0.000005( 19) 4 0.000001( 59) 3 0.000002( 98) 0 21 H 7 0.000003( 20) 6 -0.000031( 60) 1 -0.000012( 99) 0 22 H 9 -0.000001( 21) 8 -0.000009( 61) 7 0.000013( 100) 0 23 H 9 -0.000006( 22) 8 0.000026( 62) 7 0.000006( 101) 0 24 H 9 0.000000( 23) 8 -0.000001( 63) 7 -0.000018( 102) 0 25 H 10 -0.000001( 24) 8 0.000000( 64) 7 0.000003( 103) 0 26 H 10 0.000000( 25) 8 0.000001( 65) 7 0.000003( 104) 0 27 H 10 -0.000002( 26) 8 0.000006( 66) 7 0.000004( 105) 0 28 H 11 -0.000002( 27) 8 0.000008( 67) 7 -0.000010( 106) 0 29 H 11 0.000001( 28) 8 -0.000008( 68) 7 -0.000020( 107) 0 30 H 11 0.000012( 29) 8 -0.000004( 69) 7 0.000004( 108) 0 31 H 13 0.000001( 30) 12 -0.000001( 70) 7 0.000003( 109) 0 32 H 13 -0.000012( 31) 12 0.000005( 71) 7 -0.000002( 110) 0 33 H 13 0.000001( 32) 12 0.000011( 72) 7 -0.000007( 111) 0 34 H 14 -0.000001( 33) 12 0.000009( 73) 7 -0.000005( 112) 0 35 H 14 0.000000( 34) 12 -0.000002( 74) 7 0.000001( 113) 0 36 H 14 0.000004( 35) 12 -0.000019( 75) 7 -0.000014( 114) 0 37 H 15 0.000007( 36) 12 0.000016( 76) 7 -0.000013( 115) 0 38 H 15 0.000035( 37) 12 -0.000031( 77) 7 -0.000016( 116) 0 39 H 15 -0.000032( 38) 12 0.000016( 78) 7 0.000015( 117) 0 40 H 16 -0.000001( 39) 3 -0.000007( 79) 2 -0.000005( 118) 0 41 H 16 0.000004( 40) 3 0.000013( 80) 2 -0.000005( 119) 0 42 H 16 -0.000003( 41) 3 -0.000004( 81) 2 0.000013( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.024099906 RMS 0.002200285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 29 out of a maximum of 130 on scan point 8 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 17 18 20 19 22 21 24 23 25 27 26 29 28 Trust test=-6.35D-01 RLast= 5.65D-02 DXMaxT set to 5.00D-02 Eigenvalues --- 0.00014 0.00167 0.00199 0.00299 0.00589 Eigenvalues --- 0.00710 0.00978 0.02347 0.03593 0.04086 Eigenvalues --- 0.04988 0.06934 0.07569 0.07723 0.07776 Eigenvalues --- 0.07968 0.08012 0.08150 0.08181 0.08290 Eigenvalues --- 0.08452 0.08696 0.09083 0.09336 0.09668 Eigenvalues --- 0.09904 0.10585 0.13149 0.13294 0.15846 Eigenvalues --- 0.16757 0.17725 0.17842 0.18321 0.18615 Eigenvalues --- 0.18717 0.19331 0.19609 0.19884 0.20072 Eigenvalues --- 0.20520 0.20868 0.21264 0.21782 0.22303 Eigenvalues --- 0.23062 0.24305 0.26112 0.27641 0.28276 Eigenvalues --- 0.29933 0.30120 0.30228 0.30634 0.31094 Eigenvalues --- 0.31446 0.31538 0.31740 0.32305 0.32468 Eigenvalues --- 0.32610 0.32944 0.33146 0.33605 0.33744 Eigenvalues --- 0.33826 0.34111 0.34249 0.34554 0.35098 Eigenvalues --- 0.35138 0.35724 0.36235 0.36404 0.37623 Eigenvalues --- 0.37879 0.38335 0.38351 0.38365 0.38405 Eigenvalues --- 0.38442 0.38501 0.38522 0.38558 0.38587 Eigenvalues --- 0.38619 0.38758 0.38986 0.39191 0.39289 Eigenvalues --- 0.39454 0.39526 0.39878 0.40075 0.40574 Eigenvalues --- 0.40754 0.41146 0.41244 0.41315 0.41460 Eigenvalues --- 0.41619 0.43914 0.44740 0.46460 0.47271 Eigenvalues --- 0.49014 0.49658 0.50133 0.51850 0.56234 Eigenvalues --- 0.58145 0.60328 0.61849 0.76024 0.84094 Eigenvalues --- 0.96277 2.12200 3.47137 24.160161000.00000 RFO step: Lambda=-9.96683377D-08. Quartic linear search produced a step of -0.87658. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57623 -0.00001 0.00004 -0.00001 0.00003 2.57626 r2 2.53988 0.00000 -0.00006 0.00001 -0.00005 2.53982 r3 2.53842 0.00000 0.00004 -0.00001 0.00004 2.53846 r4 2.57853 0.00001 -0.00004 0.00000 -0.00004 2.57849 r5 2.65447 0.00000 -0.00004 0.00001 -0.00003 2.65444 r6 2.87038 0.00002 0.00005 -0.00001 0.00004 2.87042 r7 3.72383 -0.00002 -0.00016 0.00002 -0.00014 3.72369 r8 3.57225 0.00001 0.00002 -0.00002 0.00000 3.57225 r9 3.55402 0.00000 0.00002 0.00001 0.00003 3.55406 r10 3.55741 0.00000 -0.00004 0.00000 -0.00003 3.55738 r11 3.66846 -0.00001 0.00008 0.00006 0.00015 3.66861 r12 3.55477 0.00000 0.00000 0.00000 0.00000 3.55477 r13 3.57112 -0.00001 0.00001 0.00000 0.00001 3.57113 r14 3.58056 -0.00001 -0.00001 -0.00001 -0.00002 3.58054 r15 2.82593 0.00000 0.00000 0.00000 0.00000 2.82593 r16 2.01244 -0.00002 -0.00002 0.00000 -0.00002 2.01243 r17 2.01933 0.00000 -0.00001 0.00000 -0.00001 2.01932 r18 2.02124 0.00000 0.00001 0.00000 0.00001 2.02125 r19 2.01128 0.00001 0.00000 -0.00001 -0.00001 2.01127 r20 2.06920 0.00000 -0.00001 -0.00001 -0.00002 2.06918 r21 2.05857 0.00000 0.00001 0.00001 0.00002 2.05859 r22 2.05198 -0.00001 -0.00003 -0.00001 -0.00004 2.05194 r23 2.05412 0.00000 0.00002 0.00000 0.00002 2.05414 r24 2.05708 0.00000 0.00000 0.00000 0.00000 2.05707 r25 2.05757 0.00000 0.00001 0.00000 0.00001 2.05758 r26 2.04736 0.00000 -0.00003 0.00000 -0.00003 2.04733 r27 2.05737 0.00000 -0.00001 0.00000 -0.00001 2.05735 r28 2.04796 0.00000 0.00001 -0.00002 -0.00001 2.04795 r29 2.05553 0.00001 0.00002 0.00001 0.00004 2.05556 r30 2.05813 0.00000 0.00000 0.00000 0.00001 2.05813 r31 2.04900 -0.00001 -0.00001 -0.00001 -0.00002 2.04898 r32 2.05446 0.00000 0.00000 0.00000 0.00000 2.05446 r33 2.05750 0.00000 0.00000 0.00000 0.00000 2.05750 r34 2.05675 0.00000 0.00000 0.00000 0.00000 2.05675 r35 2.05354 0.00000 0.00000 0.00000 0.00000 2.05355 r36 2.05685 0.00001 0.00001 0.00000 0.00001 2.05686 r37 2.05118 0.00004 0.00007 0.00003 0.00010 2.05128 r38 2.05469 -0.00003 -0.00008 -0.00004 -0.00012 2.05458 r39 2.03641 0.00000 -0.00001 -0.00001 -0.00002 2.03639 r40 2.03923 0.00000 0.00008 0.00000 0.00008 2.03931 r41 2.03968 0.00000 -0.00007 0.00001 -0.00006 2.03962 a1 2.11787 -0.00001 0.00002 0.00000 0.00002 2.11789 a2 2.08273 -0.00003 -0.00001 0.00000 -0.00001 2.08272 a3 2.12219 0.00000 0.00000 0.00000 0.00000 2.12219 a4 2.11786 -0.00004 0.00001 0.00001 0.00001 2.11788 a5 2.11104 0.00011 0.00009 0.00000 0.00009 2.11113 a6 1.99654 0.00009 -0.00003 0.00004 0.00001 1.99655 a7 2.00649 0.00008 0.00011 0.00019 0.00030 2.00680 a8 1.86524 -0.00002 -0.00001 -0.00008 -0.00009 1.86515 a9 1.94565 -0.00015 -0.00030 -0.00003 -0.00033 1.94531 a10 2.01596 0.00006 -0.00009 0.00001 -0.00008 2.01588 a11 1.93648 0.00003 0.00019 0.00000 0.00019 1.93667 a12 1.88737 0.00001 -0.00002 0.00005 0.00003 1.88740 a13 1.95033 -0.00004 0.00000 0.00005 0.00004 1.95038 a14 2.11255 -0.00003 0.00017 -0.00002 0.00015 2.11270 a15 2.06328 -0.00002 -0.00006 0.00000 -0.00006 2.06322 a16 2.12479 0.00000 -0.00004 0.00000 -0.00004 2.12475 a17 2.03719 0.00000 -0.00002 0.00001 -0.00002 2.03718 a18 2.05194 0.00000 -0.00001 0.00000 -0.00001 2.05192 a19 1.85951 -0.00003 -0.00003 0.00002 -0.00002 1.85950 a20 1.85958 -0.00001 -0.00009 -0.00009 -0.00018 1.85941 a21 1.98932 0.00003 0.00031 0.00010 0.00041 1.98972 a22 1.98522 0.00000 -0.00019 0.00000 -0.00019 1.98503 a23 1.90740 0.00000 0.00003 0.00002 0.00005 1.90744 a24 1.93732 0.00000 -0.00020 -0.00003 -0.00023 1.93710 a25 1.99393 0.00001 0.00020 0.00002 0.00022 1.99414 a26 1.89341 0.00001 0.00018 -0.00001 0.00017 1.89358 a27 2.00186 -0.00001 -0.00014 0.00008 -0.00006 2.00180 a28 1.94612 0.00000 -0.00006 -0.00007 -0.00013 1.94599 a29 1.88236 0.00000 -0.00011 -0.00004 -0.00014 1.88222 a30 2.00114 0.00000 0.00001 0.00008 0.00009 2.00123 a31 1.95338 0.00001 0.00009 -0.00003 0.00007 1.95345 a32 1.91714 0.00001 -0.00002 -0.00004 -0.00006 1.91708 a33 1.92895 0.00000 0.00006 0.00009 0.00015 1.92910 a34 2.00178 -0.00002 -0.00003 -0.00005 -0.00008 2.00170 a35 1.93684 0.00002 0.00006 0.00006 0.00012 1.93696 a36 1.99092 -0.00003 -0.00015 -0.00019 -0.00034 1.99059 a37 1.91852 0.00002 0.00011 0.00014 0.00025 1.91876 a38 1.89880 -0.00001 -0.00001 -0.00002 -0.00003 1.89877 a39 1.90282 0.00001 0.00013 0.00001 0.00014 1.90296 a40 1.90318 0.00000 -0.00011 0.00001 -0.00010 1.90308 d1 -0.00744 -0.00003 0.00014 -0.00004 0.00010 -0.00734 d2 0.00184 -0.00001 -0.00010 0.00002 -0.00008 0.00176 d3 0.01710 -0.00004 -0.00005 0.00001 -0.00003 0.01707 d4 3.17959 -0.00003 -0.00031 -0.00003 -0.00033 3.17926 d6 5.80918 -0.00003 -0.00122 0.00031 -0.00091 5.80827 d7 3.75451 0.00002 -0.00085 0.00027 -0.00058 3.75393 d8 1.61554 -0.00004 -0.00097 0.00025 -0.00072 1.61481 d10 3.15629 -0.00007 -0.00018 -0.00012 -0.00030 3.15599 d11 1.13316 -0.00004 -0.00017 -0.00006 -0.00023 1.13293 d12 5.30544 -0.00006 -0.00008 0.00006 -0.00002 5.30542 d13 3.14318 0.00000 -0.00232 0.00036 -0.00196 3.14123 d14 3.12795 0.00000 -0.00008 0.00001 -0.00007 3.12788 d15 3.15348 -0.00001 0.00001 -0.00003 -0.00002 3.15346 d16 3.14261 0.00000 0.00000 0.00002 0.00002 3.14262 d17 3.13884 0.00000 0.00017 -0.00001 0.00016 3.13900 d18 5.20600 -0.00001 0.00014 0.00005 0.00018 5.20619 d19 3.09370 0.00001 0.00098 -0.00034 0.00064 3.09434 d20 1.04206 0.00001 0.00087 -0.00038 0.00050 1.04255 d21 5.13358 -0.00002 0.00074 -0.00045 0.00029 5.13387 d22 3.13041 0.00000 0.00180 -0.00003 0.00176 3.13217 d23 1.07440 0.00000 0.00193 -0.00002 0.00190 1.07631 d24 5.22820 0.00000 0.00196 0.00000 0.00196 5.23016 d25 3.09588 -0.00001 -0.00006 -0.00131 -0.00137 3.09451 d26 1.00731 -0.00002 -0.00012 -0.00135 -0.00147 1.00584 d27 5.14663 0.00000 0.00006 -0.00136 -0.00131 5.14532 d28 3.24178 0.00000 -0.00004 -0.00011 -0.00014 3.24164 d29 1.16187 0.00000 0.00004 -0.00014 -0.00011 1.16176 d30 5.28868 -0.00001 -0.00006 -0.00017 -0.00024 5.28844 d31 3.13373 0.00000 -0.00135 -0.00129 -0.00264 3.13109 d32 1.07661 0.00000 -0.00136 -0.00132 -0.00268 1.07393 d33 5.24164 -0.00001 -0.00143 -0.00142 -0.00285 5.23879 d34 2.04405 -0.00001 0.00017 -0.00127 -0.00110 2.04294 d35 -0.08796 -0.00002 0.00027 -0.00118 -0.00091 -0.08887 d36 4.09917 0.00001 0.00034 -0.00114 -0.00080 4.09837 d37 -0.08735 0.00000 0.02891 -0.00482 0.02409 -0.06326 d38 4.11086 -0.00001 0.02823 -0.00470 0.02353 4.13439 d39 2.00141 0.00001 0.02816 -0.00469 0.02348 2.02489 d5 7.17018 0.00024 0.00035 0.00036 0.00071 7.17090 d9 3.14159 0.02410 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000239 0.002500 YES RMS Force 0.000035 0.001667 YES Maximum Displacement 0.024088 0.010000 NO RMS Displacement 0.003802 0.006667 YES Predicted change in Energy=-1.323913D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.363297( 1) 3 3 N 2 1.344016( 2) 1 121.346( 42) 4 4 C 3 1.343295( 3) 2 119.331( 43) 1 -0.421( 82) 0 5 5 C 4 1.364480( 4) 3 121.592( 44) 2 0.101( 83) 0 6 6 C 1 1.404670( 5) 2 121.346( 45) 3 0.978( 84) 0 7 7 C 6 1.518959( 6) 1 120.959( 46) 2 182.158( 85) 0 8 8 Si 7 1.970492( 7) 6 114.394( 47) 1 410.862( 86) 0 9 9 C 8 1.890356( 8) 7 114.981( 48) 6 332.790( 87) 0 10 10 C 8 1.880727( 9) 7 106.865( 49) 6 215.084( 88) 0 11 11 C 8 1.882484( 10) 7 111.458( 50) 6 92.522( 89) 0 12 12 Si 7 1.941346( 11) 6 115.501( 51) 1 180.000( 90) 0 13 13 C 12 1.881104( 12) 7 110.963( 52) 6 180.825( 91) 0 14 14 C 12 1.889759( 13) 7 108.140( 53) 6 64.912( 92) 0 15 15 C 12 1.894738( 14) 7 111.748( 54) 6 303.978( 93) 0 16 16 C 3 1.495418( 15) 2 121.049( 55) 1 179.979( 94) 0 17 17 H 1 1.064932( 16) 2 118.214( 56) 3 179.214( 95) 0 18 18 H 2 1.068578( 17) 1 121.739( 57) 6 180.680( 96) 0 19 19 H 4 1.069598( 18) 3 116.722( 58) 2 180.059( 97) 0 20 20 H 5 1.064321( 19) 4 117.567( 59) 3 179.851( 98) 0 21 21 H 7 1.094961( 20) 6 106.541( 60) 1 298.293( 99) 0 22 22 H 9 1.089357( 21) 8 106.536( 61) 7 177.293(100) 0 23 23 H 9 1.085840( 22) 8 114.003( 62) 7 59.734(101) 0 24 24 H 9 1.087004( 23) 8 113.734( 63) 7 294.149(102) 0 25 25 H 10 1.088557( 24) 8 109.288( 64) 7 179.460(103) 0 26 26 H 10 1.088823( 25) 8 110.987( 65) 7 61.668(104) 0 27 27 H 10 1.083399( 26) 8 114.256( 66) 7 299.666(105) 0 28 28 H 11 1.088704( 27) 8 108.494( 67) 7 177.302(106) 0 29 29 H 11 1.083729( 28) 8 114.695( 68) 7 57.630(107) 0 30 30 H 11 1.087757( 29) 8 111.497( 69) 7 294.805(108) 0 31 31 H 13 1.089118( 30) 12 107.843( 70) 7 185.732(109) 0 32 32 H 13 1.084273( 31) 12 114.662( 71) 7 66.564(110) 0 33 33 H 13 1.087175( 32) 12 111.924( 72) 7 303.005(111) 0 34 34 H 14 1.088779( 33) 12 109.840( 73) 7 179.398(112) 0 35 35 H 14 1.088384( 34) 12 110.529( 74) 7 61.532(113) 0 36 36 H 14 1.086690( 35) 12 114.689( 75) 7 300.161(114) 0 37 37 H 15 1.088442( 36) 12 110.980( 76) 7 117.052(115) 0 38 38 H 15 1.085490( 37) 12 114.052( 77) 7 -5.092(116) 0 39 39 H 15 1.087235( 38) 12 109.937( 78) 7 234.819(117) 0 40 40 H 16 1.077612( 39) 3 108.791( 79) 2 -3.624(118) 0 41 41 H 16 1.079157( 40) 3 109.031( 80) 2 236.883(119) 0 42 42 H 16 1.079321( 41) 3 109.038( 81) 2 116.018(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.363297 3 7 0 1.147847 0.000000 2.062459 4 6 0 2.319010 -0.008596 1.404626 5 6 0 2.373029 -0.015306 0.041233 6 6 0 1.199477 -0.020473 -0.730706 7 6 0 1.190545 0.028735 -2.248841 8 14 0 0.104815 1.486638 -3.009463 9 6 0 -1.331412 2.062564 -1.923643 10 6 0 -0.663092 0.825596 -4.593911 11 6 0 1.141261 3.027031 -3.320456 12 14 0 2.936633 -0.008021 -3.096575 13 6 0 2.777874 0.083406 -4.968736 14 6 0 3.737864 -1.677850 -2.721221 15 6 0 4.049931 1.392139 -2.471956 16 6 0 1.140097 0.000470 3.557857 17 1 0 -0.938318 -0.012872 -0.503461 18 1 0 -0.908761 0.004726 1.925426 19 1 0 3.206211 -0.009224 2.002050 20 1 0 3.335279 -0.019514 -0.413559 21 1 0 0.657687 -0.866197 -2.586626 22 1 0 -1.802289 2.893579 -2.447465 23 1 0 -1.027245 2.436347 -0.950598 24 1 0 -2.103963 1.310559 -1.784966 25 1 0 -1.281949 1.599895 -5.043837 26 1 0 -1.313936 -0.022545 -4.387525 27 1 0 0.056851 0.514064 -5.341161 28 1 0 0.507729 3.781931 -3.783100 29 1 0 1.989728 2.876765 -3.977718 30 1 0 1.512858 3.451873 -2.390596 31 1 0 3.772179 -0.043843 -5.394581 32 1 0 2.388338 1.022968 -5.344414 33 1 0 2.160417 -0.719643 -5.363462 34 1 0 4.717145 -1.732430 -3.193948 35 1 0 3.139979 -2.489093 -3.132315 36 1 0 3.879709 -1.885845 -1.664096 37 1 0 4.926513 0.995484 -1.963059 38 1 0 3.555257 2.082642 -1.796093 39 1 0 4.415356 1.977941 -3.311825 40 1 0 0.120193 0.065263 3.899680 41 1 0 1.695796 0.854927 3.912371 42 1 0 1.585635 -0.916391 3.912535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363297 0.000000 3 N 2.360358 1.344016 0.000000 4 C 2.711246 2.319394 1.343295 0.000000 5 C 2.373436 2.716496 2.363612 1.364480 0.000000 6 C 1.404670 2.413299 2.793717 2.411045 1.404684 7 C 2.544703 3.803389 4.311607 3.823958 2.577721 8 Si 3.358266 4.619752 5.387245 5.159706 4.087466 9 C 3.118851 4.102536 5.127369 5.356554 4.679868 10 C 4.714374 6.050589 6.947544 6.750649 5.604436 11 C 4.635820 5.692358 6.175657 5.738338 4.698300 12 Si 4.267628 5.339881 5.460352 4.543376 3.188030 13 C 5.693143 6.915069 7.218147 6.390522 5.027269 14 C 4.918521 5.785334 5.692711 4.671421 3.501139 15 C 4.944751 5.748840 5.560671 4.470574 3.333020 16 C 3.736063 2.473038 1.495418 2.454856 3.726528 17 H 1.064932 2.089352 3.306992 3.775050 3.355848 18 H 2.129116 1.068578 2.061173 3.269543 3.784274 19 H 3.779957 3.269232 2.059271 1.069598 2.130501 20 H 3.360878 3.779111 3.303922 2.082959 1.064321 21 H 2.805973 4.096918 4.754424 4.407445 3.251469 22 H 4.196562 5.113018 6.116822 6.344000 5.664672 23 H 2.809743 3.513563 4.443571 4.766786 4.307690 24 H 3.054559 4.006967 5.205239 5.610380 5.013619 25 H 5.444570 6.727140 7.678737 7.558890 6.467276 26 H 4.580099 5.899058 6.903852 6.837215 5.762608 27 H 5.366143 6.724377 7.501208 7.134156 5.883458 28 H 5.373327 6.406730 6.991660 6.675428 5.702971 29 H 5.296889 6.384452 6.743017 6.115828 4.966181 30 H 4.463084 5.319387 5.646092 5.198888 4.321460 31 H 6.582762 7.739520 7.905472 6.952852 5.613065 32 H 5.942506 7.193330 7.579382 6.827772 5.484836 33 H 5.826836 7.101730 7.529109 6.807184 5.454541 34 H 5.954332 6.783896 6.585668 5.465304 4.348539 35 H 5.085907 6.022091 6.095068 5.235522 4.096247 36 H 4.623610 5.270072 4.990661 3.921340 2.945700 37 H 5.395843 6.027119 5.610179 4.375906 3.399877 38 H 4.494797 5.192205 5.002144 4.018231 3.028996 39 H 5.863088 6.727881 6.593314 5.530453 4.403082 40 H 3.902078 2.540068 2.106114 3.326492 4.468711 41 H 4.348939 3.178743 2.110290 2.724491 4.025129 42 H 4.319947 3.138889 2.110500 2.766141 4.052027 6 7 8 9 10 6 C 0.000000 7 C 1.518959 0.000000 8 Si 2.943196 1.970492 0.000000 9 C 3.488201 3.256146 1.890356 0.000000 10 C 4.371424 3.093592 1.880727 3.017792 0.000000 11 C 3.999685 3.184426 1.882484 2.999232 3.118284 12 Si 2.935166 1.941346 3.203246 4.886645 3.986847 13 C 4.523608 3.149671 3.599035 5.484149 3.539998 14 C 3.626631 3.102323 4.826604 6.350149 5.398390 15 C 3.626639 3.175648 3.982686 5.450594 5.199640 16 C 4.289025 5.806986 6.812503 6.356684 8.389496 17 H 2.149853 2.753206 3.101081 2.545364 4.184562 18 H 3.391215 4.672491 5.251337 4.385051 6.575404 19 H 3.390436 4.704724 6.080421 6.347708 7.692537 20 H 2.159220 2.823203 4.409435 5.328547 5.846069 21 H 2.110267 1.094961 2.453629 3.601903 2.938676 22 H 4.522119 4.147751 2.435646 1.089357 3.190854 23 H 3.323042 3.521452 2.534252 1.085840 4.000107 24 H 3.714274 3.565395 2.531620 1.087004 3.193974 25 H 5.233179 4.048922 2.464674 3.154697 1.088557 26 H 4.437294 3.293785 2.487879 3.227801 1.088823 27 H 4.779919 3.329151 2.526859 4.000570 1.083399 28 H 4.924825 4.111773 2.455448 3.129895 3.281487 29 H 4.422846 3.426220 2.534337 3.988999 3.409463 30 H 3.861428 3.441200 2.495542 3.199703 4.060380 31 H 5.326450 4.070108 4.634729 6.521580 4.590057 32 H 4.877341 3.464935 3.298706 5.159358 3.148560 33 H 4.782747 3.346877 3.825505 5.636125 3.309407 34 H 4.623023 4.053620 5.627613 7.252634 6.119668 35 H 3.953145 3.304584 5.003374 6.493983 5.252311 36 H 3.396244 3.352483 5.237698 6.543171 6.047542 37 H 4.054832 3.869591 4.958323 6.348374 6.180124 38 H 3.332843 3.164709 3.705812 4.888375 5.215594 39 H 4.582325 3.915194 4.348972 5.912660 5.363047 40 H 4.755279 6.241098 7.053851 6.325146 8.563453 41 H 4.750876 6.236859 7.130363 6.684418 8.827347 42 H 4.744626 6.245952 7.475389 7.172469 8.969443 11 12 13 14 15 11 C 0.000000 12 Si 3.533416 0.000000 13 C 3.749701 1.881104 0.000000 14 C 5.407156 1.889759 3.012462 0.000000 15 C 3.442846 1.894738 3.092705 3.095860 0.000000 16 C 7.514736 6.892682 8.682855 6.999426 6.838312 17 H 4.636930 4.662564 5.810166 5.436662 5.543614 18 H 6.391886 6.325165 7.818372 6.783326 6.771300 19 H 6.466215 5.105746 6.984548 5.037485 4.763655 20 H 4.748180 2.712494 4.590308 2.870097 2.596245 21 H 3.991188 2.487993 3.327370 3.188163 4.076832 22 H 3.073176 5.594462 5.935636 7.187920 6.041805 23 H 3.266122 5.127619 6.013376 6.539723 5.402094 24 H 3.979382 5.372762 5.956058 6.628280 6.192659 25 H 3.298288 4.916671 4.334460 6.429360 5.923401 26 H 4.057899 4.442307 4.134240 5.571111 5.868714 27 H 3.402088 3.688344 2.779952 5.021795 4.994802 28 H 1.088704 4.553529 4.498709 6.431996 4.469609 29 H 1.083729 3.161492 3.066944 5.037785 2.952266 30 H 1.087757 3.807415 4.426471 5.601252 3.268924 31 H 4.544666 2.445455 1.089118 3.133370 3.268169 32 H 3.109321 2.533050 1.084273 3.999596 3.338891 33 H 4.387496 2.499539 1.087175 3.223032 4.048543 34 H 5.954446 2.480583 3.194981 1.088779 3.275574 35 H 5.870085 2.489647 3.181401 1.088384 4.040798 36 H 5.863359 2.543150 4.001579 1.086690 3.380354 37 H 4.505313 2.500301 3.805605 3.022319 1.088442 38 H 3.007147 2.538666 3.829743 3.876920 1.085490 39 H 3.438075 2.485357 3.002659 3.764653 1.087235 40 H 7.870516 7.542234 9.258099 7.743534 7.602709 41 H 7.572274 7.170054 8.979989 7.388474 6.825700 42 H 8.250103 7.195690 9.016540 7.015599 7.222450 16 17 18 19 20 16 C 0.000000 17 H 4.562268 0.000000 18 H 2.619669 2.429131 0.000000 19 H 2.586398 4.843007 4.115708 0.000000 20 H 4.537771 4.274548 4.845958 2.419076 0.000000 21 H 6.224026 2.759524 4.854985 5.318395 3.550858 22 H 7.286399 3.601812 5.316582 7.301337 6.246398 23 H 5.563905 2.491287 3.768068 5.711488 5.035006 24 H 6.386393 2.180012 4.111049 6.654417 5.764998 25 H 9.078193 4.830539 7.159222 8.507488 6.736524 26 H 8.315762 3.902196 6.325999 7.826785 6.116176 27 H 8.979405 4.967028 7.348138 8.007187 5.942564 28 H 8.281847 5.219925 6.990064 7.424461 5.813763 29 H 8.110476 5.384599 7.176138 6.750288 4.785621 30 H 6.887323 4.644782 6.031178 5.843113 4.390948 31 H 9.331450 6.790640 8.688847 7.418333 5.000205 32 H 9.047321 5.964430 8.047251 7.463569 5.128040 33 H 9.008304 5.807004 7.941817 7.473228 5.135370 34 H 7.834863 6.494602 7.802341 5.678975 3.546012 35 H 7.413221 5.447481 6.942058 5.702266 3.678124 36 H 6.191321 5.297970 6.276016 4.173240 2.311588 37 H 6.768125 6.127271 7.081832 4.437451 2.441966 38 H 6.231630 5.123895 6.172106 4.350129 2.525639 39 H 7.863221 6.364909 7.724545 5.800700 3.681894 40 H 1.077612 4.529261 2.227125 3.623542 5.380334 41 H 1.079157 5.214519 3.384451 2.584074 4.708102 42 H 1.079321 5.166015 3.319498 2.664427 4.751918 21 22 23 24 25 21 H 0.000000 22 H 4.495193 0.000000 23 H 4.052453 1.746529 0.000000 24 H 3.606610 1.742373 1.767169 0.000000 25 H 3.985183 2.947120 4.185585 3.373375 0.000000 26 H 2.800408 3.536396 4.235659 3.028964 1.750451 27 H 3.139043 4.182340 4.914008 4.236749 1.749233 28 H 4.801993 2.812343 3.491391 4.113533 3.090904 29 H 4.209422 4.089174 4.296458 4.900966 3.670269 30 H 4.406300 3.362309 3.091442 4.246576 4.275565 31 H 4.273282 6.956193 6.995341 7.027999 5.326265 32 H 3.764238 5.427048 5.741904 5.738740 3.727492 33 H 3.160774 6.104216 6.292442 5.925563 4.163209 34 H 4.195044 8.028712 7.443745 7.600824 7.107433 35 H 3.015517 7.339495 6.810697 6.614502 6.318796 36 H 3.503165 7.466034 6.577889 6.784979 7.086307 37 H 4.698678 7.008152 6.208736 7.039786 6.957119 38 H 4.209099 5.457583 4.673254 5.711656 5.846319 39 H 4.768135 6.343864 5.950415 6.728909 5.966746 40 H 6.574852 7.209824 5.519407 6.229995 9.181916 41 H 6.802713 7.539245 5.793472 6.863339 9.467608 42 H 6.565264 8.151288 6.458952 7.143805 9.735056 26 27 28 29 30 26 H 0.000000 27 H 1.753975 0.000000 28 H 4.261201 3.648261 0.000000 29 H 4.414536 3.343254 1.747433 0.000000 30 H 4.904087 4.410954 1.748797 1.754170 0.000000 31 H 5.184899 3.757363 5.281103 3.703320 5.133078 32 H 3.964286 2.386383 3.685956 2.337373 3.923148 33 H 3.675531 2.438754 5.049069 3.857923 5.163218 34 H 6.381400 5.601392 6.962361 5.412742 6.147344 35 H 5.243736 4.837729 6.832130 5.552496 6.204252 36 H 6.153283 5.821908 6.927057 5.622039 5.883963 37 H 6.771826 5.946171 5.531952 4.027751 4.227254 38 H 5.903929 5.221762 4.015372 2.800179 2.529748 39 H 6.163104 5.025704 4.329668 2.671136 3.383140 40 H 8.410839 9.251950 8.543355 8.570479 7.278476 41 H 8.872244 9.403733 8.318602 8.150321 6.819456 42 H 8.837277 9.487585 9.080689 8.763984 7.669191 31 32 33 34 35 31 H 0.000000 32 H 1.748032 0.000000 33 H 1.747985 1.757556 0.000000 34 H 2.930371 4.200007 3.502768 0.000000 35 H 3.390689 4.218164 3.011396 1.750368 0.000000 36 H 4.161857 4.922409 4.242793 1.750794 1.751221 37 H 3.766700 4.228079 4.706983 3.000073 4.086703 38 H 4.185464 3.882679 4.745999 4.225963 4.781078 39 H 2.973072 3.025259 4.070740 3.724491 4.649000 40 H 9.986601 9.566345 9.517584 8.641946 8.068011 41 H 9.578022 9.284175 9.419991 8.143878 7.930683 42 H 9.600246 9.491920 9.295870 7.808609 7.383718 36 37 38 39 40 36 H 0.000000 37 H 3.080136 0.000000 38 H 3.983916 1.757878 0.000000 39 H 4.234474 1.745186 1.745903 0.000000 40 H 6.992596 7.637915 6.950634 8.608866 0.000000 41 H 6.586220 6.706562 6.127923 7.800396 1.762458 42 H 6.107490 7.024197 6.742554 8.281054 1.763897 41 42 41 H 0.000000 42 H 1.774741 0.000000 Interatomic angles: C1-C2-N3=121.3459 C2-N3-C4=119.3309 N3-C4-C5=121.5924 C2-C1-C6=121.3455 C1-C6-C7=120.9588 C6-C7-Si8=114.3938 C7-Si8-C9=114.981 C7-Si8-C10=106.8651 C9-Si8-C10=106.3069 C7-Si8-C11=111.4583 C9-Si8-C11=105.3015 C10-Si8-C11=111.9151 C6-C7-Si12=115.5014 Si8-C7-Si12=109.9394 C7-Si12-C13=110.9633 C7-Si12-C14=108.1398 C13-Si12-C14=106.0461 C7-Si12-C15=111.7484 C13-Si12-C15=109.9845 C14-Si12-C15=109.7776 C2-N3-C16=121.049 C4-N3-C16=119.6189 C2-C1-H17=118.2139 C6-C1-H17=120.4169 C1-C2-H18=121.7392 N3-C2-H18=116.9142 N3-C4-H19=116.7215 C5-C4-H19=121.686 C4-C5-H20=117.5665 C6-C7-H21=106.5413 Si8-C7-H21=102.5616 Si12-C7-H21=106.7093 Si8-C9-H22=106.5362 Si8-C9-H23=114.0028 H22-C9-H23=106.8214 Si8-C9-H24=113.7337 H22-C9-H24=106.3729 H23-C9-H24=108.8388 Si8-C10-H25=109.2884 Si8-C10-H26=110.9874 H25-C10-H26=107.0132 Si8-C10-H27=114.256 H25-C10-H27=107.2922 H26-C10-H27=107.6961 Si8-C11-H28=108.494 Si8-C11-H29=114.6948 H28-C11-H29=107.0981 Si8-C11-H30=111.4971 H28-C11-H30=106.9322 H29-C11-H30=107.7668 Si12-C13-H31=107.8432 Si12-C13-H32=114.6622 H31-C13-H32=107.0829 Si12-C13-H33=111.9242 H31-C13-H33=106.8723 H32-C13-H33=108.0733 Si12-C14-H34=109.8405 Si12-C14-H35=110.5293 H34-C14-H35=107.0212 Si12-C14-H36=114.6889 H34-C14-H36=107.1798 H35-C14-H36=107.2459 Si12-C15-H37=110.9797 Si12-C15-H38=114.0521 H37-C15-H38=107.9219 Si12-C15-H39=109.9371 H37-C15-H39=106.6688 H38-C15-H39=106.9418 N3-C16-H40=108.7914 N3-C16-H41=109.0314 H40-C16-H41=109.606 N3-C16-H42=109.0384 H40-C16-H42=109.7263 H41-C16-H42=110.615 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.758585 1.028068 -0.786375 2 6 0 -3.103066 0.996536 -0.562870 3 7 0 -3.689734 -0.060994 0.023502 4 6 0 -2.937243 -1.111902 0.389276 5 6 0 -1.588761 -1.132194 0.181938 6 6 0 -0.933344 -0.051831 -0.431562 7 6 0 0.569890 0.012053 -0.639995 8 14 0 1.425718 1.626972 0.096505 9 6 0 0.306386 3.146735 0.200729 10 6 0 2.827458 2.082647 -1.071664 11 6 0 2.039750 1.340841 1.852876 12 14 0 1.557252 -1.567878 -0.094322 13 6 0 3.402080 -1.342148 -0.384509 14 6 0 1.026379 -3.004791 -1.200959 15 6 0 1.235947 -2.004271 1.721265 16 6 0 -5.165122 -0.088352 0.265900 17 1 0 -1.347937 1.885575 -1.266092 18 1 0 -3.738203 1.809973 -0.839961 19 1 0 -3.447017 -1.930877 0.851283 20 1 0 -1.054616 -1.996423 0.499075 21 1 0 0.730668 0.127416 -1.716926 22 1 0 0.896490 3.935071 0.666565 23 1 0 -0.573935 3.005270 0.820463 24 1 0 -0.004298 3.528564 -0.768425 25 1 0 3.323530 2.979705 -0.705392 26 1 0 2.447519 2.312116 -2.065911 27 1 0 3.585526 1.315933 -1.177662 28 1 0 2.544350 2.243358 2.193635 29 1 0 2.743040 0.523176 1.959073 30 1 0 1.215168 1.160645 2.539032 31 1 0 3.893418 -2.287804 -0.159794 32 1 0 3.868485 -0.585442 0.236386 33 1 0 3.624226 -1.110126 -1.423146 34 1 0 1.572724 -3.905212 -0.924937 35 1 0 1.265281 -2.793588 -2.241583 36 1 0 -0.032406 -3.245285 -1.155879 37 1 0 0.757389 -2.977897 1.809246 38 1 0 0.621228 -1.281108 2.247995 39 1 0 2.178527 -2.070331 2.259093 40 1 0 -5.584588 0.856241 -0.039120 41 1 0 -5.345988 -0.241824 1.318665 42 1 0 -5.602639 -0.885844 -0.315065 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5700280 0.3042906 0.2323574 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1425.2740934301 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.66169047 A.U. after 8 cycles Convg = 0.7503D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000392688 -0.010654091 -0.000348808 2 6 -0.000001125 0.000001430 0.000001156 3 7 0.000001693 0.000001746 -0.000000580 4 6 -0.000000485 -0.000001720 0.000000704 5 6 -0.000001292 0.000001502 -0.000002991 6 6 0.000428096 0.011693964 0.000382943 7 6 0.000247060 0.006301239 0.000200122 8 14 -0.000007785 -0.000004252 0.000003166 9 6 -0.000003411 -0.000009460 0.000000031 10 6 0.000001102 0.000001808 -0.000000416 11 6 0.000002140 0.000001037 -0.000004463 12 14 -0.000263786 -0.007338666 -0.000239212 13 6 -0.000001724 -0.000000866 -0.000001423 14 6 0.000000407 -0.000000519 0.000001457 15 6 -0.000007536 0.000001145 0.000017379 16 6 -0.000002874 -0.000001620 0.000000339 17 1 -0.000006470 0.000004992 -0.000005779 18 1 -0.000000053 -0.000000447 0.000000229 19 1 -0.000000096 0.000000340 -0.000000167 20 1 0.000000663 0.000000414 -0.000000761 21 1 -0.000001205 0.000003189 -0.000002003 22 1 0.000000354 0.000001059 0.000003276 23 1 0.000005498 -0.000000655 0.000003984 24 1 0.000001516 -0.000003789 0.000003974 25 1 0.000000084 0.000000571 -0.000000385 26 1 -0.000000008 0.000000073 0.000000636 27 1 0.000001152 -0.000000185 -0.000000451 28 1 -0.000000989 0.000000199 0.000000334 29 1 -0.000002156 0.000004130 0.000001196 30 1 -0.000000913 -0.000000851 -0.000002553 31 1 0.000000004 0.000000577 0.000000272 32 1 -0.000000355 -0.000000562 -0.000000675 33 1 -0.000000600 -0.000000381 0.000000233 34 1 0.000000212 0.000001113 0.000000003 35 1 -0.000000134 -0.000000020 0.000000384 36 1 -0.000001116 -0.000002396 -0.000000248 37 1 -0.000000494 -0.000000109 -0.000001106 38 1 0.000005205 -0.000001568 -0.000002383 39 1 0.000000341 0.000000625 -0.000007424 40 1 0.000000105 0.000000248 -0.000000867 41 1 0.000001140 -0.000000129 0.000001037 42 1 0.000000523 0.000000885 -0.000000162 ------------------------------------------------------------------- Cartesian Forces: Max 0.011693964 RMS 0.001653891 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000002( 1) 3 N 2 -0.000002( 2) 1 -0.000014( 42) 4 C 3 0.000001( 3) 2 -0.000012( 43) 1 0.000006( 82) 0 5 C 4 0.000004( 4) 3 -0.000003( 44) 2 0.000004( 83) 0 6 C 1 0.000002( 5) 2 -0.000005( 45) 3 -0.000003( 84) 0 7 C 6 -0.000007( 6) 1 -0.000040( 46) 2 -0.000006( 85) 0 8 Si 7 -0.000009( 7) 6 -0.000091( 47) 1 -0.000082( 86) 0 9 C 8 0.000000( 8) 7 -0.000078( 48) 6 0.000004( 87) 0 10 C 8 -0.000001( 9) 7 0.000003( 49) 6 -0.000010( 88) 0 11 C 8 0.000004( 10) 7 0.000026( 50) 6 0.000007( 89) 0 12 Si 7 -0.000002( 11) 6 -0.000013( 51) 1 0.024339( 90) 0 13 C 12 0.000002( 12) 7 -0.000009( 52) 6 -0.000007( 91) 0 14 C 12 0.000002( 13) 7 -0.000004( 53) 6 0.000003( 92) 0 15 C 12 0.000001( 14) 7 -0.000008( 54) 6 0.000008( 93) 0 16 C 3 0.000000( 15) 2 -0.000005( 55) 1 0.000002( 94) 0 17 H 1 0.000008( 16) 2 0.000004( 56) 3 0.000009( 95) 0 18 H 2 0.000000( 17) 1 0.000000( 57) 6 0.000001( 96) 0 19 H 4 0.000000( 18) 3 0.000000( 58) 2 -0.000001( 97) 0 20 H 5 0.000001( 19) 4 0.000001( 59) 3 -0.000001( 98) 0 21 H 7 -0.000001( 20) 6 0.000005( 60) 1 0.000005( 99) 0 22 H 9 -0.000001( 21) 8 0.000005( 61) 7 -0.000005( 100) 0 23 H 9 0.000005( 22) 8 -0.000009( 62) 7 -0.000003( 101) 0 24 H 9 0.000002( 23) 8 -0.000002( 63) 7 0.000010( 102) 0 25 H 10 0.000001( 24) 8 0.000000( 64) 7 0.000001( 103) 0 26 H 10 0.000000( 25) 8 -0.000001( 65) 7 0.000000( 104) 0 27 H 10 0.000001( 26) 8 -0.000001( 66) 7 0.000000( 105) 0 28 H 11 0.000001( 27) 8 -0.000001( 67) 7 0.000001( 106) 0 29 H 11 -0.000003( 28) 8 0.000007( 68) 7 0.000002( 107) 0 30 H 11 -0.000003( 29) 8 0.000001( 69) 7 0.000000( 108) 0 31 H 13 0.000000( 30) 12 0.000000( 70) 7 -0.000001( 109) 0 32 H 13 0.000000( 31) 12 0.000002( 71) 7 -0.000001( 110) 0 33 H 13 0.000001( 32) 12 -0.000001( 72) 7 0.000001( 111) 0 34 H 14 0.000000( 33) 12 -0.000002( 73) 7 0.000001( 112) 0 35 H 14 0.000000( 34) 12 0.000000( 74) 7 -0.000001( 113) 0 36 H 14 0.000000( 35) 12 0.000004( 75) 7 0.000004( 114) 0 37 H 15 -0.000001( 36) 12 -0.000001( 76) 7 0.000001( 115) 0 38 H 15 -0.000005( 37) 12 0.000007( 77) 7 0.000001( 116) 0 39 H 15 0.000006( 38) 12 -0.000009( 78) 7 -0.000001( 117) 0 40 H 16 0.000000( 39) 3 -0.000002( 79) 2 0.000000( 118) 0 41 H 16 0.000001( 40) 3 0.000002( 80) 2 -0.000002( 119) 0 42 H 16 -0.000001( 41) 3 0.000000( 81) 2 0.000002( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.024338542 RMS 0.002221842 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 30 out of a maximum of 130 on scan point 8 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 17 18 20 19 22 21 24 23 25 27 26 29 28 30 Trust test= 1.44D-01 RLast= 1.57D-02 DXMaxT set to 5.00D-02 Eigenvalues --- 0.00009 0.00169 0.00209 0.00307 0.00605 Eigenvalues --- 0.00711 0.00978 0.02344 0.03593 0.04087 Eigenvalues --- 0.05003 0.06942 0.07569 0.07725 0.07776 Eigenvalues --- 0.07972 0.08015 0.08160 0.08182 0.08292 Eigenvalues --- 0.08452 0.08702 0.09089 0.09336 0.09670 Eigenvalues --- 0.09932 0.10585 0.13154 0.13302 0.15847 Eigenvalues --- 0.16757 0.17730 0.17846 0.18321 0.18617 Eigenvalues --- 0.18718 0.19332 0.19609 0.19884 0.20073 Eigenvalues --- 0.20519 0.20875 0.21268 0.21783 0.22306 Eigenvalues --- 0.23063 0.24306 0.26112 0.27671 0.28276 Eigenvalues --- 0.29933 0.30121 0.30229 0.30634 0.31095 Eigenvalues --- 0.31446 0.31541 0.31740 0.32306 0.32469 Eigenvalues --- 0.32611 0.32948 0.33146 0.33608 0.33744 Eigenvalues --- 0.33827 0.34111 0.34249 0.34557 0.35098 Eigenvalues --- 0.35138 0.35727 0.36235 0.36404 0.37622 Eigenvalues --- 0.37891 0.38335 0.38352 0.38366 0.38405 Eigenvalues --- 0.38442 0.38501 0.38522 0.38560 0.38587 Eigenvalues --- 0.38619 0.38758 0.38986 0.39193 0.39289 Eigenvalues --- 0.39454 0.39527 0.39878 0.40080 0.40576 Eigenvalues --- 0.40755 0.41147 0.41244 0.41315 0.41481 Eigenvalues --- 0.41619 0.43916 0.44744 0.46465 0.47271 Eigenvalues --- 0.49028 0.49685 0.50138 0.51850 0.56233 Eigenvalues --- 0.58148 0.60333 0.61849 0.76027 0.84091 Eigenvalues --- 0.96299 2.12201 3.47137 24.160161000.00000 RFO step: Lambda=-3.21003271D-08. Quartic linear search produced a step of -0.38482. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57626 0.00000 0.00001 -0.00001 -0.00001 2.57625 r2 2.53982 0.00000 -0.00001 0.00002 0.00002 2.53984 r3 2.53846 0.00000 0.00001 -0.00002 -0.00001 2.53845 r4 2.57849 0.00000 0.00000 0.00002 0.00001 2.57851 r5 2.65444 0.00000 -0.00001 0.00002 0.00001 2.65445 r6 2.87042 -0.00001 0.00001 -0.00001 0.00000 2.87042 r7 3.72369 -0.00001 -0.00001 0.00004 0.00002 3.72371 r8 3.57225 0.00000 0.00001 0.00000 0.00001 3.57226 r9 3.55406 0.00000 0.00000 -0.00002 -0.00002 3.55404 r10 3.55738 0.00000 0.00000 0.00002 0.00002 3.55740 r11 3.66861 0.00000 -0.00002 -0.00008 -0.00010 3.66851 r12 3.55477 0.00000 0.00000 0.00001 0.00001 3.55478 r13 3.57113 0.00000 0.00000 0.00000 0.00000 3.57113 r14 3.58054 0.00000 0.00001 0.00000 0.00000 3.58054 r15 2.82593 0.00000 0.00000 0.00000 0.00000 2.82593 r16 2.01243 0.00001 0.00000 0.00000 0.00000 2.01243 r17 2.01932 0.00000 0.00000 0.00000 0.00000 2.01932 r18 2.02125 0.00000 0.00000 0.00000 0.00000 2.02124 r19 2.01127 0.00000 0.00000 0.00000 0.00001 2.01128 r20 2.06918 0.00000 0.00000 0.00000 0.00001 2.06918 r21 2.05859 0.00000 0.00000 -0.00001 -0.00001 2.05858 r22 2.05194 0.00000 0.00000 0.00002 0.00002 2.05196 r23 2.05414 0.00000 0.00000 -0.00001 -0.00001 2.05413 r24 2.05707 0.00000 0.00000 0.00000 0.00000 2.05708 r25 2.05758 0.00000 0.00000 0.00000 0.00000 2.05758 r26 2.04733 0.00000 0.00000 0.00001 0.00001 2.04734 r27 2.05735 0.00000 0.00000 0.00001 0.00001 2.05736 r28 2.04795 0.00000 0.00001 -0.00001 0.00000 2.04795 r29 2.05556 0.00000 0.00000 -0.00001 -0.00001 2.05555 r30 2.05813 0.00000 0.00000 0.00000 0.00000 2.05813 r31 2.04898 0.00000 0.00000 0.00000 0.00000 2.04898 r32 2.05446 0.00000 0.00000 0.00001 0.00001 2.05447 r33 2.05750 0.00000 0.00000 0.00000 0.00000 2.05750 r34 2.05675 0.00000 0.00000 0.00000 0.00000 2.05675 r35 2.05355 0.00000 0.00000 0.00000 0.00000 2.05354 r36 2.05686 0.00000 0.00000 0.00000 -0.00001 2.05685 r37 2.05128 0.00000 -0.00001 -0.00001 -0.00002 2.05126 r38 2.05458 0.00001 0.00001 0.00003 0.00004 2.05461 r39 2.03639 0.00000 0.00000 0.00000 0.00000 2.03639 r40 2.03931 0.00000 0.00001 -0.00002 -0.00001 2.03930 r41 2.03962 0.00000 -0.00001 0.00002 0.00001 2.03963 a1 2.11789 -0.00001 0.00000 0.00000 0.00000 2.11788 a2 2.08272 -0.00001 0.00000 0.00001 0.00001 2.08272 a3 2.12219 0.00000 0.00000 0.00000 0.00000 2.12219 a4 2.11788 -0.00001 0.00000 -0.00001 -0.00001 2.11787 a5 2.11113 -0.00004 0.00000 -0.00002 -0.00002 2.11111 a6 1.99655 -0.00009 -0.00002 -0.00011 -0.00012 1.99642 a7 2.00680 -0.00008 -0.00007 -0.00016 -0.00023 2.00657 a8 1.86515 0.00000 0.00003 0.00001 0.00004 1.86518 a9 1.94531 0.00003 0.00000 0.00014 0.00013 1.94545 a10 2.01588 -0.00001 -0.00001 0.00007 0.00006 2.01594 a11 1.93667 -0.00001 0.00001 -0.00012 -0.00010 1.93657 a12 1.88740 0.00000 -0.00002 0.00006 0.00004 1.88744 a13 1.95038 -0.00001 -0.00002 -0.00009 -0.00011 1.95027 a14 2.11270 0.00000 0.00002 -0.00007 -0.00005 2.11265 a15 2.06322 0.00000 0.00000 0.00002 0.00001 2.06323 a16 2.12475 0.00000 0.00000 0.00001 0.00001 2.12476 a17 2.03718 0.00000 0.00000 0.00001 0.00001 2.03718 a18 2.05192 0.00000 0.00000 0.00001 0.00001 2.05193 a19 1.85950 0.00001 -0.00001 0.00000 0.00000 1.85949 a20 1.85941 0.00000 0.00003 0.00008 0.00011 1.85952 a21 1.98972 -0.00001 -0.00002 -0.00017 -0.00019 1.98953 a22 1.98503 0.00000 -0.00001 0.00007 0.00006 1.98509 a23 1.90744 0.00000 -0.00001 0.00002 0.00001 1.90746 a24 1.93710 0.00000 0.00000 0.00003 0.00003 1.93713 a25 1.99414 0.00000 0.00000 -0.00006 -0.00006 1.99408 a26 1.89358 0.00000 0.00001 -0.00006 -0.00005 1.89353 a27 2.00180 0.00001 -0.00004 0.00006 0.00002 2.00182 a28 1.94599 0.00000 0.00002 0.00002 0.00004 1.94603 a29 1.88222 0.00000 0.00001 0.00006 0.00006 1.88228 a30 2.00123 0.00000 -0.00003 0.00001 -0.00002 2.00121 a31 1.95345 0.00000 0.00002 -0.00006 -0.00004 1.95340 a32 1.91708 0.00000 0.00001 -0.00002 0.00000 1.91708 a33 1.92910 0.00000 -0.00003 -0.00002 -0.00006 1.92905 a34 2.00170 0.00000 0.00002 0.00004 0.00006 2.00176 a35 1.93696 0.00000 -0.00002 0.00005 0.00003 1.93699 a36 1.99059 0.00001 0.00006 -0.00001 0.00005 1.99064 a37 1.91876 -0.00001 -0.00005 -0.00006 -0.00010 1.91866 a38 1.89877 0.00000 0.00001 -0.00001 0.00000 1.89877 a39 1.90296 0.00000 0.00000 -0.00002 -0.00002 1.90294 a40 1.90308 0.00000 -0.00001 0.00003 0.00002 1.90310 d1 -0.00734 0.00001 0.00002 -0.00002 0.00000 -0.00734 d2 0.00176 0.00000 -0.00001 0.00003 0.00002 0.00177 d3 0.01707 0.00000 -0.00001 0.00002 0.00001 0.01707 d4 3.17926 -0.00001 -0.00001 0.00011 0.00011 3.17936 d6 5.80827 0.00000 -0.00018 0.00043 0.00025 5.80852 d7 3.75393 -0.00001 -0.00015 0.00031 0.00016 3.75409 d8 1.61481 0.00001 -0.00015 0.00037 0.00022 1.61504 d10 3.15599 -0.00001 0.00004 -0.00020 -0.00017 3.15583 d11 1.13293 0.00000 0.00001 -0.00016 -0.00015 1.13278 d12 5.30542 0.00001 -0.00003 -0.00019 -0.00021 5.30521 d13 3.14123 0.00000 -0.00027 0.00077 0.00051 3.14173 d14 3.12788 0.00001 -0.00001 0.00005 0.00004 3.12792 d15 3.15346 0.00000 0.00001 0.00000 0.00001 3.15347 d16 3.14262 0.00000 -0.00001 -0.00001 -0.00002 3.14260 d17 3.13900 0.00000 0.00001 -0.00009 -0.00008 3.13892 d18 5.20619 0.00001 -0.00001 0.00000 -0.00001 5.20618 d19 3.09434 0.00000 0.00018 -0.00028 -0.00009 3.09425 d20 1.04255 0.00000 0.00019 -0.00022 -0.00003 1.04252 d21 5.13387 0.00001 0.00021 -0.00013 0.00008 5.13395 d22 3.13217 0.00000 0.00011 0.00037 0.00048 3.13265 d23 1.07631 0.00000 0.00011 0.00032 0.00044 1.07674 d24 5.23016 0.00000 0.00011 0.00034 0.00045 5.23061 d25 3.09451 0.00000 0.00050 -0.00003 0.00047 3.09498 d26 1.00584 0.00000 0.00051 -0.00001 0.00050 1.00634 d27 5.14532 0.00000 0.00053 -0.00007 0.00046 5.14578 d28 3.24164 0.00000 0.00004 -0.00015 -0.00011 3.24152 d29 1.16176 0.00000 0.00006 -0.00020 -0.00014 1.16162 d30 5.28844 0.00000 0.00006 -0.00014 -0.00008 5.28836 d31 3.13109 0.00000 0.00042 0.00035 0.00078 3.13187 d32 1.07393 0.00000 0.00044 0.00038 0.00081 1.07474 d33 5.23879 0.00000 0.00047 0.00038 0.00085 5.23964 d34 2.04294 0.00000 0.00050 0.00011 0.00061 2.04356 d35 -0.08887 0.00000 0.00047 0.00006 0.00053 -0.08834 d36 4.09837 0.00000 0.00046 0.00011 0.00057 4.09894 d37 -0.06326 0.00000 0.00342 -0.00906 -0.00564 -0.06890 d38 4.13439 0.00000 0.00334 -0.00886 -0.00552 4.12887 d39 2.02489 0.00000 0.00333 -0.00882 -0.00549 2.01940 d5 7.17090 -0.00008 -0.00012 -0.00022 -0.00034 7.17056 d9 3.14159 0.02434 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000091 0.002500 YES RMS Force 0.000015 0.001667 YES Maximum Displacement 0.005641 0.010000 YES RMS Displacement 0.000902 0.006667 YES Predicted change in Energy=-5.320584D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! r1 1.3633 -DE/DX = 0.0 ! ! r2 1.344 -DE/DX = 0.0 ! ! r3 1.3433 -DE/DX = 0.0 ! ! r4 1.3645 -DE/DX = 0.0 ! ! r5 1.4047 -DE/DX = 0.0 ! ! r6 1.519 -DE/DX = 0.0 ! ! r7 1.9705 -DE/DX = 0.0 ! ! r8 1.8904 -DE/DX = 0.0 ! ! r9 1.8807 -DE/DX = 0.0 ! ! r10 1.8825 -DE/DX = 0.0 ! ! r11 1.9413 -DE/DX = 0.0 ! ! r12 1.8811 -DE/DX = 0.0 ! ! r13 1.8898 -DE/DX = 0.0 ! ! r14 1.8947 -DE/DX = 0.0 ! ! r15 1.4954 -DE/DX = 0.0 ! ! r16 1.0649 -DE/DX = 0.0 ! ! r17 1.0686 -DE/DX = 0.0 ! ! r18 1.0696 -DE/DX = 0.0 ! ! r19 1.0643 -DE/DX = 0.0 ! ! r20 1.095 -DE/DX = 0.0 ! ! r21 1.0894 -DE/DX = 0.0 ! ! r22 1.0858 -DE/DX = 0.0 ! ! r23 1.087 -DE/DX = 0.0 ! ! r24 1.0886 -DE/DX = 0.0 ! ! r25 1.0888 -DE/DX = 0.0 ! ! r26 1.0834 -DE/DX = 0.0 ! ! r27 1.0887 -DE/DX = 0.0 ! ! r28 1.0837 -DE/DX = 0.0 ! ! r29 1.0878 -DE/DX = 0.0 ! ! r30 1.0891 -DE/DX = 0.0 ! ! r31 1.0843 -DE/DX = 0.0 ! ! r32 1.0872 -DE/DX = 0.0 ! ! r33 1.0888 -DE/DX = 0.0 ! ! r34 1.0884 -DE/DX = 0.0 ! ! r35 1.0867 -DE/DX = 0.0 ! ! r36 1.0884 -DE/DX = 0.0 ! ! r37 1.0855 -DE/DX = 0.0 ! ! r38 1.0872 -DE/DX = 0.0 ! ! r39 1.0776 -DE/DX = 0.0 ! ! r40 1.0792 -DE/DX = 0.0 ! ! r41 1.0793 -DE/DX = 0.0 ! ! a1 121.3459 -DE/DX = 0.0 ! ! a2 119.3309 -DE/DX = 0.0 ! ! a3 121.5924 -DE/DX = 0.0 ! ! a4 121.3455 -DE/DX = 0.0 ! ! a5 120.9588 -DE/DX = 0.0 ! ! a6 114.3938 -DE/DX = -0.0001 ! ! a7 114.981 -DE/DX = -0.0001 ! ! a8 106.8651 -DE/DX = 0.0 ! ! a9 111.4583 -DE/DX = 0.0 ! ! a10 115.5014 -DE/DX = 0.0 ! ! a11 110.9633 -DE/DX = 0.0 ! ! a12 108.1398 -DE/DX = 0.0 ! ! a13 111.7484 -DE/DX = 0.0 ! ! a14 121.049 -DE/DX = 0.0 ! ! a15 118.2139 -DE/DX = 0.0 ! ! a16 121.7392 -DE/DX = 0.0 ! ! a17 116.7215 -DE/DX = 0.0 ! ! a18 117.5665 -DE/DX = 0.0 ! ! a19 106.5413 -DE/DX = 0.0 ! ! a20 106.5362 -DE/DX = 0.0 ! ! a21 114.0028 -DE/DX = 0.0 ! ! a22 113.7337 -DE/DX = 0.0 ! ! a23 109.2884 -DE/DX = 0.0 ! ! a24 110.9874 -DE/DX = 0.0 ! ! a25 114.256 -DE/DX = 0.0 ! ! a26 108.494 -DE/DX = 0.0 ! ! a27 114.6948 -DE/DX = 0.0 ! ! a28 111.4971 -DE/DX = 0.0 ! ! a29 107.8432 -DE/DX = 0.0 ! ! a30 114.6622 -DE/DX = 0.0 ! ! a31 111.9242 -DE/DX = 0.0 ! ! a32 109.8405 -DE/DX = 0.0 ! ! a33 110.5293 -DE/DX = 0.0 ! ! a34 114.6889 -DE/DX = 0.0 ! ! a35 110.9797 -DE/DX = 0.0 ! ! a36 114.0521 -DE/DX = 0.0 ! ! a37 109.9371 -DE/DX = 0.0 ! ! a38 108.7914 -DE/DX = 0.0 ! ! a39 109.0314 -DE/DX = 0.0 ! ! a40 109.0384 -DE/DX = 0.0 ! ! d1 -0.4205 -DE/DX = 0.0 ! ! d2 0.1007 -DE/DX = 0.0 ! ! d3 0.9778 -DE/DX = 0.0 ! ! d4 182.158 -DE/DX = 0.0 ! ! d6 332.7896 -DE/DX = 0.0 ! ! d7 215.0843 -DE/DX = 0.0 ! ! d8 92.522 -DE/DX = 0.0 ! ! d10 180.8251 -DE/DX = 0.0 ! ! d11 64.9122 -DE/DX = 0.0 ! ! d12 303.9782 -DE/DX = 0.0 ! ! d13 179.979 -DE/DX = 0.0 ! ! d14 179.2141 -DE/DX = 0.0 ! ! d15 180.6799 -DE/DX = 0.0 ! ! d16 180.0591 -DE/DX = 0.0 ! ! d17 179.8513 -DE/DX = 0.0 ! ! d18 298.2926 -DE/DX = 0.0 ! ! d19 177.2926 -DE/DX = 0.0 ! ! d20 59.7339 -DE/DX = 0.0 ! ! d21 294.1489 -DE/DX = 0.0 ! ! d22 179.4603 -DE/DX = 0.0 ! ! d23 61.6678 -DE/DX = 0.0 ! ! d24 299.6662 -DE/DX = 0.0 ! ! d25 177.3023 -DE/DX = 0.0 ! ! d26 57.6305 -DE/DX = 0.0 ! ! d27 294.8053 -DE/DX = 0.0 ! ! d28 185.7321 -DE/DX = 0.0 ! ! d29 66.5641 -DE/DX = 0.0 ! ! d30 303.0055 -DE/DX = 0.0 ! ! d31 179.3984 -DE/DX = 0.0 ! ! d32 61.5316 -DE/DX = 0.0 ! ! d33 300.1606 -DE/DX = 0.0 ! ! d34 117.0521 -DE/DX = 0.0 ! ! d35 -5.0918 -DE/DX = 0.0 ! ! d36 234.8193 -DE/DX = 0.0 ! ! d37 -3.6244 -DE/DX = 0.0 ! ! d38 236.8832 -DE/DX = 0.0 ! ! d39 116.0175 -DE/DX = 0.0 ! ! d5 410.862 -DE/DX = -0.0001 ! ! d9 180.0 -DE/DX = 0.0243 ! ------------------------------------------------------------------------ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.363297( 1) 3 3 N 2 1.344016( 2) 1 121.346( 42) 4 4 C 3 1.343295( 3) 2 119.331( 43) 1 -0.421( 82) 0 5 5 C 4 1.364480( 4) 3 121.592( 44) 2 0.101( 83) 0 6 6 C 1 1.404670( 5) 2 121.346( 45) 3 0.978( 84) 0 7 7 C 6 1.518959( 6) 1 120.959( 46) 2 182.158( 85) 0 8 8 Si 7 1.970492( 7) 6 114.394( 47) 1 410.862( 86) 0 9 9 C 8 1.890356( 8) 7 114.981( 48) 6 332.790( 87) 0 10 10 C 8 1.880727( 9) 7 106.865( 49) 6 215.084( 88) 0 11 11 C 8 1.882484( 10) 7 111.458( 50) 6 92.522( 89) 0 12 12 Si 7 1.941346( 11) 6 115.501( 51) 1 195.000( 90) 0 13 13 C 12 1.881104( 12) 7 110.963( 52) 6 180.825( 91) 0 14 14 C 12 1.889759( 13) 7 108.140( 53) 6 64.912( 92) 0 15 15 C 12 1.894738( 14) 7 111.748( 54) 6 303.978( 93) 0 16 16 C 3 1.495418( 15) 2 121.049( 55) 1 179.979( 94) 0 17 17 H 1 1.064932( 16) 2 118.214( 56) 3 179.214( 95) 0 18 18 H 2 1.068578( 17) 1 121.739( 57) 6 180.680( 96) 0 19 19 H 4 1.069598( 18) 3 116.722( 58) 2 180.059( 97) 0 20 20 H 5 1.064321( 19) 4 117.567( 59) 3 179.851( 98) 0 21 21 H 7 1.094961( 20) 6 106.541( 60) 1 298.293( 99) 0 22 22 H 9 1.089357( 21) 8 106.536( 61) 7 177.293(100) 0 23 23 H 9 1.085840( 22) 8 114.003( 62) 7 59.734(101) 0 24 24 H 9 1.087004( 23) 8 113.734( 63) 7 294.149(102) 0 25 25 H 10 1.088557( 24) 8 109.288( 64) 7 179.460(103) 0 26 26 H 10 1.088823( 25) 8 110.987( 65) 7 61.668(104) 0 27 27 H 10 1.083399( 26) 8 114.256( 66) 7 299.666(105) 0 28 28 H 11 1.088704( 27) 8 108.494( 67) 7 177.302(106) 0 29 29 H 11 1.083729( 28) 8 114.695( 68) 7 57.630(107) 0 30 30 H 11 1.087757( 29) 8 111.497( 69) 7 294.805(108) 0 31 31 H 13 1.089118( 30) 12 107.843( 70) 7 185.732(109) 0 32 32 H 13 1.084273( 31) 12 114.662( 71) 7 66.564(110) 0 33 33 H 13 1.087175( 32) 12 111.924( 72) 7 303.005(111) 0 34 34 H 14 1.088779( 33) 12 109.840( 73) 7 179.398(112) 0 35 35 H 14 1.088384( 34) 12 110.529( 74) 7 61.532(113) 0 36 36 H 14 1.086690( 35) 12 114.689( 75) 7 300.161(114) 0 37 37 H 15 1.088442( 36) 12 110.980( 76) 7 117.052(115) 0 38 38 H 15 1.085490( 37) 12 114.052( 77) 7 -5.092(116) 0 39 39 H 15 1.087235( 38) 12 109.937( 78) 7 234.819(117) 0 40 40 H 16 1.077612( 39) 3 108.791( 79) 2 -3.624(118) 0 41 41 H 16 1.079157( 40) 3 109.031( 80) 2 236.883(119) 0 42 42 H 16 1.079321( 41) 3 109.038( 81) 2 116.018(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.363297 3 7 0 1.147847 0.000000 2.062459 4 6 0 2.319010 -0.008596 1.404626 5 6 0 2.373029 -0.015306 0.041233 6 6 0 1.199477 -0.020473 -0.730706 7 6 0 1.190545 0.028735 -2.248841 8 14 0 0.104815 1.486638 -3.009463 9 6 0 -1.331412 2.062564 -1.923643 10 6 0 -0.663092 0.825596 -4.593911 11 6 0 1.141261 3.027031 -3.320456 12 14 0 2.860353 -0.458812 -3.110737 13 6 0 2.714582 -0.330212 -4.981770 14 6 0 3.205568 -2.278912 -2.737572 15 6 0 4.303263 0.605957 -2.498929 16 6 0 1.140097 0.000470 3.557857 17 1 0 -0.938318 -0.012872 -0.503461 18 1 0 -0.908761 0.004726 1.925426 19 1 0 3.206211 -0.009224 2.002050 20 1 0 3.335279 -0.019514 -0.413559 21 1 0 0.657687 -0.866197 -2.586626 22 1 0 -1.802289 2.893579 -2.447465 23 1 0 -1.027245 2.436347 -0.950598 24 1 0 -2.103963 1.310559 -1.784966 25 1 0 -1.281949 1.599895 -5.043837 26 1 0 -1.313936 -0.022545 -4.387525 27 1 0 0.056851 0.514064 -5.341161 28 1 0 0.507729 3.781931 -3.783100 29 1 0 1.989728 2.876765 -3.977718 30 1 0 1.512858 3.451873 -2.390596 31 1 0 3.638436 -0.710520 -5.415403 32 1 0 2.578131 0.677978 -5.356712 33 1 0 1.907048 -0.946365 -5.369320 34 1 0 4.133305 -2.585158 -3.218153 35 1 0 2.414680 -2.908049 -3.141627 36 1 0 3.297852 -2.516078 -1.681101 37 1 0 5.051742 -0.003743 -1.996184 38 1 0 4.009860 1.401204 -1.820855 39 1 0 4.800557 1.076938 -3.343296 40 1 0 0.120193 0.065263 3.899680 41 1 0 1.695796 0.854927 3.912371 42 1 0 1.585635 -0.916391 3.912535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363297 0.000000 3 N 2.360358 1.344016 0.000000 4 C 2.711246 2.319394 1.343295 0.000000 5 C 2.373436 2.716496 2.363612 1.364480 0.000000 6 C 1.404670 2.413299 2.793717 2.411045 1.404684 7 C 2.544703 3.803389 4.311607 3.823958 2.577721 8 Si 3.358266 4.619752 5.387245 5.159706 4.087466 9 C 3.118851 4.102536 5.127369 5.356554 4.679868 10 C 4.714374 6.050589 6.947544 6.750649 5.604436 11 C 4.635820 5.692358 6.175657 5.738338 4.698300 12 Si 4.250743 5.330020 5.468560 4.569929 3.220108 13 C 5.682959 6.909260 7.223909 6.406713 5.044441 14 C 4.792014 5.682097 5.698065 4.806051 3.679509 15 C 5.012973 5.813952 5.579435 4.421841 3.250260 16 C 3.736063 2.473038 1.495418 2.454856 3.726528 17 H 1.064932 2.089352 3.306992 3.775050 3.355848 18 H 2.129116 1.068578 2.061173 3.269543 3.784274 19 H 3.779957 3.269232 2.059271 1.069598 2.130501 20 H 3.360878 3.779111 3.303922 2.082959 1.064321 21 H 2.805973 4.096918 4.754424 4.407445 3.251469 22 H 4.196562 5.113018 6.116822 6.344000 5.664672 23 H 2.809743 3.513563 4.443571 4.766786 4.307690 24 H 3.054559 4.006967 5.205239 5.610380 5.013619 25 H 5.444570 6.727140 7.678737 7.558890 6.467276 26 H 4.580099 5.899058 6.903852 6.837215 5.762608 27 H 5.366143 6.724377 7.501208 7.134156 5.883458 28 H 5.373327 6.406730 6.991660 6.675428 5.702971 29 H 5.296889 6.384452 6.743017 6.115828 4.966181 30 H 4.463084 5.319387 5.646092 5.198888 4.321460 31 H 6.562746 7.726178 7.913677 6.981861 5.644417 32 H 5.983375 7.229449 7.586137 6.801046 5.446147 33 H 5.775988 7.061201 7.530161 6.850947 5.509817 34 H 5.841554 6.690062 6.594002 5.594678 4.508470 35 H 4.915003 5.880627 6.094598 5.392996 4.301197 36 H 4.475777 5.145370 4.996740 4.094791 3.174207 37 H 5.431838 6.066813 5.631429 4.362724 3.365517 38 H 4.621457 5.308594 5.023407 3.905155 2.855361 39 H 5.948341 6.808609 6.612433 5.466189 4.305917 40 H 3.902078 2.540068 2.106114 3.326492 4.468711 41 H 4.348939 3.178743 2.110290 2.724491 4.025129 42 H 4.319947 3.138889 2.110500 2.766141 4.052027 6 7 8 9 10 6 C 0.000000 7 C 1.518959 0.000000 8 Si 2.943196 1.970492 0.000000 9 C 3.488201 3.256146 1.890356 0.000000 10 C 4.371424 3.093592 1.880727 3.017792 0.000000 11 C 3.999685 3.184426 1.882484 2.999232 3.118284 12 Si 2.935166 1.941346 3.374614 5.033629 4.032886 13 C 4.523608 3.149671 3.741901 5.607815 3.590962 14 C 3.626631 3.102323 4.885485 6.332068 5.296271 15 C 3.626639 3.175648 4.320094 5.848267 5.394615 16 C 4.289025 5.806986 6.812503 6.356684 8.389496 17 H 2.149853 2.753206 3.101081 2.545364 4.184562 18 H 3.391215 4.672491 5.251337 4.385051 6.575404 19 H 3.390436 4.704724 6.080421 6.347708 7.692537 20 H 2.159220 2.823203 4.409435 5.328547 5.846069 21 H 2.110267 1.094961 2.453629 3.601903 2.938676 22 H 4.522119 4.147751 2.435646 1.089357 3.190854 23 H 3.323042 3.521452 2.534252 1.085840 4.000107 24 H 3.714274 3.565395 2.531620 1.087004 3.193974 25 H 5.233179 4.048922 2.464674 3.154697 1.088557 26 H 4.437294 3.293785 2.487879 3.227801 1.088823 27 H 4.779919 3.329151 2.526859 4.000570 1.083399 28 H 4.924825 4.111773 2.455448 3.129895 3.281487 29 H 4.422846 3.426220 2.534337 3.988999 3.409463 30 H 3.861428 3.441200 2.495542 3.199703 4.060380 31 H 5.326450 4.070108 4.806508 6.676958 4.640866 32 H 4.877341 3.464935 3.504397 5.384011 3.333044 33 H 4.782747 3.346877 3.838811 5.604817 3.216633 34 H 4.623023 4.053620 5.731650 7.289733 6.044119 35 H 3.953145 3.304584 4.966510 6.342215 5.051922 36 H 3.396244 3.352483 5.289780 6.515588 5.944773 37 H 4.054832 3.869591 5.264984 6.709661 6.332086 38 H 3.332843 3.164709 4.082826 5.383043 5.464215 39 H 4.582325 3.915194 4.725388 6.370865 5.610585 40 H 4.755279 6.241098 7.053851 6.325146 8.563453 41 H 4.750876 6.236859 7.130363 6.684418 8.827347 42 H 4.744626 6.245952 7.475389 7.172469 8.969443 11 12 13 14 15 11 C 0.000000 12 Si 3.892347 0.000000 13 C 4.062805 1.881104 0.000000 14 C 5.723124 1.889759 3.012462 0.000000 15 C 4.066297 1.894738 3.092705 3.095860 0.000000 16 C 7.514736 6.902200 8.689855 7.006723 6.859802 17 H 4.636930 4.628893 5.787887 5.224747 5.642607 18 H 6.391886 6.307458 7.807058 6.624670 6.863060 19 H 6.466215 5.144156 7.008457 5.255045 4.673412 20 H 4.748180 2.773682 4.620644 3.243877 2.382640 21 H 3.991188 2.300520 3.202313 2.917232 3.932576 22 H 3.073176 5.780889 6.100627 7.205376 6.520248 23 H 3.266122 5.306747 6.156741 6.583589 5.844825 24 H 3.979382 5.434407 6.010828 6.479419 6.485272 25 H 3.298288 5.013363 4.438628 6.364103 6.217641 26 H 4.057899 4.386935 4.083716 5.314080 5.959424 27 H 3.402088 3.712263 2.811671 4.949122 5.110650 28 H 1.088704 4.896000 4.818374 6.716047 5.112924 29 H 1.083729 3.554675 3.437766 5.440334 3.563121 30 H 1.087757 4.198548 4.739461 5.985612 3.987147 31 H 4.959231 2.445455 1.089118 3.133370 3.268169 32 H 3.424761 2.533050 1.084273 3.999596 3.338891 33 H 4.535654 2.499539 1.087175 3.223032 4.048543 34 H 6.360775 2.480583 3.194981 1.088779 3.275574 35 H 6.072788 2.489647 3.181401 1.088384 4.040798 36 H 6.169638 2.543150 4.001579 1.086690 3.380354 37 H 5.121636 2.500301 3.805605 3.022319 1.088442 38 H 3.622290 2.538666 3.829743 3.876920 1.085490 39 H 4.146545 2.485357 3.002659 3.764653 1.087235 40 H 7.870516 7.545137 9.261070 7.685558 7.663721 41 H 7.572274 7.239210 9.030406 7.504805 6.925723 42 H 8.250103 7.152666 8.984809 6.978865 7.128107 16 17 18 19 20 16 C 0.000000 17 H 4.562268 0.000000 18 H 2.619669 2.429131 0.000000 19 H 2.586398 4.843007 4.115708 0.000000 20 H 4.537771 4.274548 4.845958 2.419076 0.000000 21 H 6.224026 2.759524 4.854985 5.318395 3.550858 22 H 7.286399 3.601812 5.316582 7.301337 6.246398 23 H 5.563905 2.491287 3.768068 5.711488 5.035006 24 H 6.386393 2.180012 4.111049 6.654417 5.764998 25 H 9.078193 4.830539 7.159222 8.507488 6.736524 26 H 8.315762 3.902196 6.325999 7.826785 6.116176 27 H 8.979405 4.967028 7.348138 8.007187 5.942564 28 H 8.281847 5.219925 6.990064 7.424461 5.813763 29 H 8.110476 5.384599 7.176138 6.750288 4.785621 30 H 6.887323 4.644782 6.031178 5.843113 4.390948 31 H 9.341659 6.749856 8.664661 7.463058 5.058442 32 H 9.055192 6.032971 8.101927 7.417419 5.049211 33 H 9.009950 5.713501 7.876971 7.543418 5.240083 34 H 7.845959 6.301394 7.654171 5.894527 3.883957 35 H 7.413982 5.156022 6.723433 5.957107 4.078419 36 H 6.199645 5.059448 6.087453 4.456267 2.800160 37 H 6.793258 6.173259 7.134893 4.403622 2.334780 38 H 6.255248 5.312213 6.338581 4.153283 2.110446 39 H 7.885661 6.495154 7.842536 5.682817 3.454360 40 H 1.077612 4.529261 2.227125 3.623542 5.380334 41 H 1.079157 5.214519 3.384451 2.584074 4.708102 42 H 1.079321 5.166015 3.319498 2.664427 4.751918 21 22 23 24 25 21 H 0.000000 22 H 4.495193 0.000000 23 H 4.052453 1.746529 0.000000 24 H 3.606610 1.742373 1.767169 0.000000 25 H 3.985183 2.947120 4.185585 3.373375 0.000000 26 H 2.800408 3.536396 4.235659 3.028964 1.750451 27 H 3.139043 4.182340 4.914008 4.236749 1.749233 28 H 4.801993 2.812343 3.491391 4.113533 3.090904 29 H 4.209422 4.089174 4.296458 4.900966 3.670269 30 H 4.406300 3.362309 3.091442 4.246576 4.275565 31 H 4.112308 7.169356 7.183720 7.088016 5.448510 32 H 3.707555 5.706197 5.958560 5.922798 3.980960 33 H 3.051347 6.086180 6.291098 5.833482 4.093786 34 H 3.928559 8.114295 7.549079 7.492272 7.083274 35 H 2.750311 7.205801 6.723840 6.328927 6.132294 36 H 3.242307 7.474165 6.615634 6.620691 7.015968 37 H 4.516655 7.454923 6.633353 7.278470 7.209403 38 H 4.118808 6.033316 5.215486 6.114600 6.199220 39 H 4.638070 6.906538 6.444864 7.082045 6.337365 40 H 6.574852 7.209824 5.519407 6.229995 9.181916 41 H 6.802713 7.539245 5.793472 6.863339 9.467608 42 H 6.565264 8.151288 6.458952 7.143805 9.735056 26 27 28 29 30 26 H 0.000000 27 H 1.753975 0.000000 28 H 4.261201 3.648261 0.000000 29 H 4.414536 3.343254 1.747433 0.000000 30 H 4.904087 4.410954 1.748797 1.754170 0.000000 31 H 5.104491 3.785877 5.713830 4.201641 5.567141 32 H 4.071638 2.526650 4.049364 2.661298 4.198470 33 H 3.491719 2.357302 5.179863 4.069363 5.326602 34 H 6.132442 5.543448 7.348727 5.916457 6.633049 35 H 4.876574 4.701932 6.985971 5.860350 6.467298 36 H 5.900087 5.751686 7.201952 6.005697 6.269452 37 H 6.800053 6.033733 6.178386 4.647551 4.961910 38 H 6.079281 5.367109 4.667247 3.303070 3.280986 39 H 6.299706 5.177938 5.093014 3.397444 4.166164 40 H 8.410839 9.251950 8.543355 8.570479 7.278476 41 H 8.872244 9.403733 8.318602 8.150321 6.819456 42 H 8.837277 9.487585 9.080689 8.763984 7.669191 31 32 33 34 35 31 H 0.000000 32 H 1.748032 0.000000 33 H 1.747985 1.757556 0.000000 34 H 2.930371 4.200007 3.502768 0.000000 35 H 3.390689 4.218164 3.011396 1.750368 0.000000 36 H 4.161857 4.922409 4.242793 1.750794 1.751221 37 H 3.766700 4.228079 4.706983 3.000073 4.086703 38 H 4.185464 3.882679 4.745999 4.225963 4.781078 39 H 2.973072 3.025259 4.070740 3.724491 4.649000 40 H 9.987525 9.596754 9.493714 8.590305 7.980305 41 H 9.655664 9.312665 9.457223 8.283719 8.027184 42 H 9.553366 9.457590 9.287466 7.753845 7.376667 36 37 38 39 40 36 H 0.000000 37 H 3.080136 0.000000 38 H 3.983916 1.757878 0.000000 39 H 4.234474 1.745186 1.745903 0.000000 40 H 6.921413 7.686752 7.045479 8.682741 0.000000 41 H 6.724373 6.849139 6.206705 7.895158 1.762458 42 H 6.064606 6.910845 6.642279 8.182674 1.763897 41 42 41 H 0.000000 42 H 1.774741 0.000000 Interatomic angles: C1-C2-N3=121.3459 C2-N3-C4=119.3309 N3-C4-C5=121.5924 C2-C1-C6=121.3455 C1-C6-C7=120.9588 C6-C7-Si8=114.3938 C7-Si8-C9=114.981 C7-Si8-C10=106.8651 C9-Si8-C10=106.3069 C7-Si8-C11=111.4583 C9-Si8-C11=105.3015 C10-Si8-C11=111.9151 C6-C7-Si12=115.5014 Si8-C7-Si12=119.2329 C7-Si12-C13=110.9633 C7-Si12-C14=108.1398 C13-Si12-C14=106.0461 C7-Si12-C15=111.7484 C13-Si12-C15=109.9845 C14-Si12-C15=109.7776 C2-N3-C16=121.049 C4-N3-C16=119.6189 C2-C1-H17=118.2139 C6-C1-H17=120.4169 C1-C2-H18=121.7392 N3-C2-H18=116.9142 N3-C4-H19=116.7215 C5-C4-H19=121.686 C4-C5-H20=117.5665 C6-C7-H21=106.5413 Si8-C7-H21=102.5616 Si12-C7-H21= 94.3793 Si8-C9-H22=106.5362 Si8-C9-H23=114.0028 H22-C9-H23=106.8214 Si8-C9-H24=113.7337 H22-C9-H24=106.3729 H23-C9-H24=108.8388 Si8-C10-H25=109.2884 Si8-C10-H26=110.9874 H25-C10-H26=107.0132 Si8-C10-H27=114.256 H25-C10-H27=107.2922 H26-C10-H27=107.6961 Si8-C11-H28=108.494 Si8-C11-H29=114.6948 H28-C11-H29=107.0981 Si8-C11-H30=111.4971 H28-C11-H30=106.9322 H29-C11-H30=107.7668 Si12-C13-H31=107.8432 Si12-C13-H32=114.6622 H31-C13-H32=107.0829 Si12-C13-H33=111.9242 H31-C13-H33=106.8723 H32-C13-H33=108.0733 Si12-C14-H34=109.8405 Si12-C14-H35=110.5293 H34-C14-H35=107.0212 Si12-C14-H36=114.6889 H34-C14-H36=107.1798 H35-C14-H36=107.2459 Si12-C15-H37=110.9797 Si12-C15-H38=114.0521 H37-C15-H38=107.9219 Si12-C15-H39=109.9371 H37-C15-H39=106.6688 H38-C15-H39=106.9418 N3-C16-H40=108.7914 N3-C16-H41=109.0314 H40-C16-H41=109.606 N3-C16-H42=109.0384 H40-C16-H42=109.7263 H41-C16-H42=110.615 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.720761 0.952004 -0.829580 2 6 0 -3.073983 0.919702 -0.667335 3 7 0 -3.673130 -0.072768 0.012670 4 6 0 -2.924147 -1.057429 0.536033 5 6 0 -1.566961 -1.074580 0.396186 6 6 0 -0.898159 -0.061250 -0.310215 7 6 0 0.612393 0.008194 -0.453908 8 14 0 1.407232 1.716050 0.124278 9 6 0 0.261936 3.214299 -0.006073 10 6 0 2.857775 2.058813 -1.022705 11 6 0 1.938454 1.652354 1.929130 12 14 0 1.562574 -1.647471 -0.100706 13 6 0 3.419163 -1.411570 -0.290387 14 6 0 1.058952 -2.907044 -1.416392 15 6 0 1.169135 -2.328750 1.622981 16 6 0 -5.158076 -0.101364 0.187005 17 1 0 -1.299699 1.754924 -1.388244 18 1 0 -3.706632 1.681499 -1.068930 19 1 0 -3.443901 -1.826216 1.067882 20 1 0 -1.036392 -1.884126 0.838804 21 1 0 0.824124 -0.001428 -1.528160 22 1 0 0.816824 4.064100 0.389703 23 1 0 -0.645569 3.129220 0.584048 24 1 0 -0.006379 3.472344 -1.027345 25 1 0 3.322045 3.002848 -0.743049 26 1 0 2.523766 2.161218 -2.053960 27 1 0 3.631310 1.300579 -1.000834 28 1 0 2.412412 2.598964 2.183233 29 1 0 2.647616 0.867529 2.164945 30 1 0 1.083923 1.537822 2.592361 31 1 0 3.892136 -2.386771 -0.183349 32 1 0 3.869650 -0.756447 0.446853 33 1 0 3.682368 -1.039867 -1.277560 34 1 0 1.585429 -3.845484 -1.250276 35 1 0 1.338763 -2.555931 -2.407858 36 1 0 -0.003161 -3.135267 -1.443295 37 1 0 0.677774 -3.297676 1.556237 38 1 0 0.542496 -1.677127 2.223812 39 1 0 2.090208 -2.483846 2.179443 40 1 0 -5.575893 0.791739 -0.247785 41 1 0 -5.388123 -0.132844 1.240887 42 1 0 -5.554793 -0.970762 -0.314690 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5398275 0.3053097 0.2293313 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1415.1626161750 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65867477 A.U. after 16 cycles Convg = 0.6410D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000329945 -0.009666070 -0.000556021 2 6 0.000045536 0.000328249 0.000104307 3 7 0.000049908 0.000102314 0.000065843 4 6 -0.000448991 -0.000130210 0.000254197 5 6 0.000248650 -0.001433085 -0.000030114 6 6 0.000596316 0.010484478 0.000600786 7 6 0.000890076 -0.009523493 -0.002190048 8 14 0.007854361 0.000308997 -0.003068245 9 6 0.000257059 -0.001056591 0.000707367 10 6 -0.000392777 -0.000037195 0.000217110 11 6 -0.000494077 -0.000622226 0.000758734 12 14 0.003687872 0.006883418 -0.000168296 13 6 -0.000626728 -0.001142275 0.000624340 14 6 -0.002687738 0.000779240 0.001529509 15 6 0.001911564 0.000947224 -0.002988877 16 6 -0.000052741 0.000007657 0.000001118 17 1 -0.000001315 -0.000135197 0.000013828 18 1 -0.000002890 -0.000123123 0.000004027 19 1 0.000000143 -0.000020592 0.000026741 20 1 -0.001017960 -0.000486030 0.000612684 21 1 -0.012968788 0.000816946 0.005145564 22 1 0.000313934 -0.000104852 -0.000221288 23 1 -0.000054004 0.000038516 -0.000023161 24 1 -0.000089781 0.000071564 0.000070478 25 1 0.000028660 -0.000057136 0.000014290 26 1 -0.000108715 -0.000071034 -0.000168619 27 1 0.000432892 0.000476575 0.000002102 28 1 0.000425276 0.000424162 -0.000105852 29 1 0.001437978 -0.001793260 -0.000838611 30 1 0.000481018 -0.000143225 0.000505625 31 1 -0.000043371 0.000096568 -0.000088624 32 1 -0.000476644 0.001507447 0.000728763 33 1 0.000391189 -0.000009160 -0.000354766 34 1 -0.000215786 0.000809171 -0.000103104 35 1 0.000147919 -0.000567980 -0.000196413 36 1 0.000064904 0.001072815 0.001018325 37 1 0.000607287 0.000092709 0.000024438 38 1 -0.000294078 0.001704571 -0.001938833 39 1 0.000425167 0.000166123 0.000009606 40 1 0.000001465 0.000001449 0.000011786 41 1 -0.000000522 -0.000001088 -0.000010417 42 1 0.000007679 0.000003628 -0.000000279 ------------------------------------------------------------------- Cartesian Forces: Max 0.012968788 RMS 0.002327963 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.001040( 1) 3 N 2 -0.000551( 2) 1 0.002466( 42) 4 C 3 -0.001472( 3) 2 -0.001248( 43) 1 -0.009762( 82) 0 5 C 4 -0.000603( 4) 3 -0.001663( 44) 2 -0.004159( 83) 0 6 C 1 0.001372( 5) 2 0.005464( 45) 3 -0.009723( 84) 0 7 C 6 0.001127( 6) 1 -0.005296( 46) 2 -0.004265( 85) 0 8 Si 7 -0.006629( 7) 6 0.018231( 47) 1 0.033395( 86) 0 9 C 8 -0.000339( 8) 7 -0.003253( 48) 6 -0.000509( 87) 0 10 C 8 -0.000148( 9) 7 0.001035( 49) 6 -0.001606( 88) 0 11 C 8 -0.000781( 10) 7 -0.012980( 50) 6 0.004453( 89) 0 12 Si 7 0.000233( 11) 6 0.015170( 51) 1 -0.039604( 90) 0 13 C 12 -0.000815( 12) 7 -0.004176( 52) 6 0.002920( 91) 0 14 C 12 -0.002064( 13) 7 -0.010949( 53) 6 -0.006403( 92) 0 15 C 12 0.002074( 14) 7 0.011143( 54) 6 -0.020536( 93) 0 16 C 3 0.000002( 15) 2 -0.000085( 55) 1 -0.000036( 94) 0 17 H 1 -0.000004( 16) 2 -0.000028( 56) 3 -0.000240( 95) 0 18 H 2 0.000004( 17) 1 0.000005( 57) 6 0.000211( 96) 0 19 H 4 0.000015( 18) 3 -0.000044( 58) 2 0.000037( 97) 0 20 H 5 -0.001180( 19) 4 -0.000236( 59) 3 0.000876( 98) 0 21 H 7 0.004056( 20) 6 -0.013372( 60) 1 0.023227( 99) 0 22 H 9 -0.000109( 21) 8 -0.000787( 61) 7 -0.000041( 100) 0 23 H 9 -0.000023( 22) 8 0.000109( 62) 7 0.000075( 101) 0 24 H 9 0.000023( 23) 8 0.000272( 63) 7 -0.000019( 102) 0 25 H 10 -0.000063( 24) 8 0.000037( 64) 7 -0.000007( 103) 0 26 H 10 0.000088( 25) 8 0.000396( 65) 7 0.000039( 104) 0 27 H 10 0.000149( 26) 8 -0.000915( 66) 7 -0.000819( 105) 0 28 H 11 0.000092( 27) 8 0.001236( 67) 7 -0.000103( 106) 0 29 H 11 0.001883( 28) 8 -0.002984( 68) 7 -0.001049( 107) 0 30 H 11 0.000541( 29) 8 -0.000296( 69) 7 0.000844( 108) 0 31 H 13 -0.000035( 30) 12 0.000235( 70) 7 -0.000135( 109) 0 32 H 13 0.001210( 31) 12 -0.002457( 71) 7 -0.000671( 110) 0 33 H 13 -0.000159( 32) 12 0.000844( 72) 7 -0.000555( 111) 0 34 H 14 -0.000366( 33) 12 -0.001564( 73) 7 0.000038( 112) 0 35 H 14 0.000294( 34) 12 0.000949( 74) 7 0.000557( 113) 0 36 H 14 0.000761( 35) 12 -0.002573( 75) 7 -0.000386( 114) 0 37 H 15 0.000377( 36) 12 0.000854( 76) 7 0.000485( 115) 0 38 H 15 0.000117( 37) 12 0.000135( 77) 7 -0.004861( 116) 0 39 H 15 0.000259( 38) 12 0.000725( 78) 7 -0.000250( 117) 0 40 H 16 0.000002( 39) 3 0.000024( 79) 2 -0.000003( 118) 0 41 H 16 -0.000005( 40) 3 -0.000019( 80) 2 0.000000( 119) 0 42 H 16 0.000000( 41) 3 -0.000001( 81) 2 0.000016( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.039603938 RMS 0.006669446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 130 on scan point 9 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00009 0.00169 0.00209 0.00307 0.00605 Eigenvalues --- 0.00711 0.00978 0.02344 0.03593 0.04087 Eigenvalues --- 0.05003 0.06942 0.07569 0.07725 0.07776 Eigenvalues --- 0.07972 0.08015 0.08160 0.08182 0.08292 Eigenvalues --- 0.08452 0.08702 0.09089 0.09336 0.09670 Eigenvalues --- 0.09932 0.10585 0.13154 0.13302 0.15847 Eigenvalues --- 0.16757 0.17730 0.17846 0.18321 0.18617 Eigenvalues --- 0.18718 0.19332 0.19609 0.19884 0.20073 Eigenvalues --- 0.20519 0.20875 0.21268 0.21783 0.22306 Eigenvalues --- 0.23063 0.24306 0.26112 0.27671 0.28276 Eigenvalues --- 0.29933 0.30121 0.30229 0.30634 0.31095 Eigenvalues --- 0.31446 0.31541 0.31740 0.32306 0.32469 Eigenvalues --- 0.32611 0.32948 0.33146 0.33608 0.33744 Eigenvalues --- 0.33827 0.34111 0.34249 0.34557 0.35098 Eigenvalues --- 0.35138 0.35727 0.36235 0.36404 0.37622 Eigenvalues --- 0.37891 0.38335 0.38352 0.38366 0.38405 Eigenvalues --- 0.38442 0.38501 0.38522 0.38560 0.38587 Eigenvalues --- 0.38619 0.38758 0.38986 0.39193 0.39289 Eigenvalues --- 0.39454 0.39527 0.39878 0.40080 0.40576 Eigenvalues --- 0.40755 0.41147 0.41244 0.41315 0.41481 Eigenvalues --- 0.41619 0.43916 0.44744 0.46465 0.47271 Eigenvalues --- 0.49028 0.49685 0.50138 0.51850 0.56233 Eigenvalues --- 0.58148 0.60333 0.61849 0.76027 0.84091 Eigenvalues --- 0.96299 2.12201 3.47137 24.160161000.00000 RFO step: Lambda=-1.28417687D-02. Linear search not attempted -- first point. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.156 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57626 0.00104 0.00000 -0.00020 -0.00020 2.57606 r2 2.53982 -0.00055 0.00000 0.00038 0.00038 2.54020 r3 2.53846 -0.00147 0.00000 -0.00016 -0.00016 2.53830 r4 2.57849 -0.00060 0.00000 0.00039 0.00039 2.57889 r5 2.65444 0.00137 0.00000 0.00024 0.00024 2.65468 r6 2.87042 0.00113 0.00000 0.00030 0.00030 2.87071 r7 3.72369 -0.00663 0.00000 -0.00133 -0.00133 3.72236 r8 3.57225 -0.00034 0.00000 0.00003 0.00003 3.57229 r9 3.55406 -0.00015 0.00000 0.00000 0.00000 3.55406 r10 3.55738 -0.00078 0.00000 -0.00066 -0.00066 3.55671 r11 3.66861 0.00023 0.00000 -0.00051 -0.00051 3.66810 r12 3.55477 -0.00082 0.00000 0.00002 0.00002 3.55479 r13 3.57113 -0.00206 0.00000 -0.00080 -0.00080 3.57033 r14 3.58054 0.00207 0.00000 0.00077 0.00077 3.58130 r15 2.82593 0.00000 0.00000 0.00008 0.00008 2.82601 r16 2.01243 0.00000 0.00000 0.00055 0.00055 2.01298 r17 2.01932 0.00000 0.00000 -0.00003 -0.00003 2.01929 r18 2.02125 0.00002 0.00000 0.00002 0.00002 2.02127 r19 2.01127 -0.00118 0.00000 -0.00005 -0.00005 2.01123 r20 2.06918 0.00406 0.00000 0.00050 0.00050 2.06968 r21 2.05859 -0.00011 0.00000 -0.00005 -0.00005 2.05854 r22 2.05194 -0.00002 0.00000 -0.00006 -0.00006 2.05188 r23 2.05414 0.00002 0.00000 0.00000 0.00000 2.05414 r24 2.05707 -0.00006 0.00000 0.00004 0.00004 2.05711 r25 2.05758 0.00009 0.00000 -0.00002 -0.00002 2.05755 r26 2.04733 0.00015 0.00000 -0.00006 -0.00006 2.04727 r27 2.05735 0.00009 0.00000 -0.00006 -0.00006 2.05729 r28 2.04795 0.00188 0.00000 0.00029 0.00029 2.04824 r29 2.05556 0.00054 0.00000 0.00000 0.00000 2.05556 r30 2.05813 -0.00004 0.00000 -0.00007 -0.00007 2.05807 r31 2.04898 0.00121 0.00000 0.00032 0.00032 2.04930 r32 2.05446 -0.00016 0.00000 -0.00006 -0.00006 2.05440 r33 2.05750 -0.00037 0.00000 -0.00011 -0.00011 2.05739 r34 2.05675 0.00029 0.00000 -0.00007 -0.00007 2.05667 r35 2.05355 0.00076 0.00000 0.00026 0.00026 2.05381 r36 2.05686 0.00038 0.00000 0.00005 0.00005 2.05691 r37 2.05128 0.00012 0.00000 0.00029 0.00029 2.05156 r38 2.05458 0.00026 0.00000 -0.00034 -0.00034 2.05424 r39 2.03639 0.00000 0.00000 -0.00001 -0.00001 2.03638 r40 2.03931 0.00000 0.00000 -0.00001 -0.00001 2.03930 r41 2.03962 0.00000 0.00000 0.00000 0.00000 2.03962 a1 2.11789 0.00247 0.00000 -0.00039 -0.00039 2.11750 a2 2.08272 -0.00125 0.00000 0.00029 0.00029 2.08301 a3 2.12219 -0.00166 0.00000 0.00016 0.00016 2.12235 a4 2.11788 0.00546 0.00000 -0.00026 -0.00026 2.11762 a5 2.11113 -0.00530 0.00000 -0.00244 -0.00244 2.10869 a6 1.99655 0.01823 0.00000 -0.00314 -0.00314 1.99341 a7 2.00680 -0.00325 0.00000 -0.00446 -0.00446 2.00234 a8 1.86515 0.00104 0.00000 0.00146 0.00146 1.86661 a9 1.94531 -0.01298 0.00000 -0.00038 -0.00038 1.94493 a10 2.01588 0.01517 0.00000 0.00001 0.00001 2.01589 a11 1.93667 -0.00418 0.00000 -0.00264 -0.00264 1.93403 a12 1.88740 -0.01095 0.00000 -0.00335 -0.00335 1.88404 a13 1.95038 0.01114 0.00000 0.00680 0.00680 1.95718 a14 2.11270 -0.00009 0.00000 -0.00009 -0.00009 2.11262 a15 2.06322 -0.00003 0.00000 0.00059 0.00059 2.06381 a16 2.12475 0.00000 0.00000 0.00038 0.00038 2.12514 a17 2.03718 -0.00004 0.00000 -0.00010 -0.00010 2.03708 a18 2.05192 -0.00024 0.00000 0.00064 0.00064 2.05257 a19 1.85950 -0.01337 0.00000 -0.00228 -0.00228 1.85721 a20 1.85941 -0.00079 0.00000 0.00083 0.00083 1.86023 a21 1.98972 0.00011 0.00000 0.00060 0.00060 1.99032 a22 1.98503 0.00027 0.00000 -0.00113 -0.00113 1.98389 a23 1.90744 0.00004 0.00000 -0.00060 -0.00060 1.90685 a24 1.93710 0.00040 0.00000 0.00059 0.00059 1.93768 a25 1.99414 -0.00091 0.00000 -0.00002 -0.00002 1.99412 a26 1.89358 0.00124 0.00000 0.00118 0.00118 1.89476 a27 2.00180 -0.00298 0.00000 -0.00245 -0.00245 1.99935 a28 1.94599 -0.00030 0.00000 0.00047 0.00047 1.94646 a29 1.88222 0.00024 0.00000 0.00095 0.00095 1.88317 a30 2.00123 -0.00246 0.00000 -0.00254 -0.00254 1.99869 a31 1.95345 0.00084 0.00000 0.00141 0.00141 1.95486 a32 1.91708 -0.00156 0.00000 0.00059 0.00059 1.91767 a33 1.92910 0.00095 0.00000 0.00077 0.00077 1.92987 a34 2.00170 -0.00257 0.00000 -0.00237 -0.00237 1.99932 a35 1.93696 0.00085 0.00000 -0.00229 -0.00229 1.93467 a36 1.99059 0.00014 0.00000 0.00093 0.00093 1.99152 a37 1.91876 0.00073 0.00000 0.00152 0.00152 1.92029 a38 1.89877 0.00002 0.00000 0.00000 0.00000 1.89877 a39 1.90296 -0.00002 0.00000 -0.00003 -0.00003 1.90293 a40 1.90308 0.00000 0.00000 0.00002 0.00002 1.90309 d1 -0.00734 -0.00976 0.00000 0.00097 0.00097 -0.00637 d2 0.00176 -0.00416 0.00000 -0.00051 -0.00051 0.00125 d3 0.01707 -0.00972 0.00000 0.00045 0.00045 0.01752 d4 3.17926 -0.00427 0.00000 -0.00017 -0.00017 3.17909 d6 5.80827 -0.00051 0.00000 0.00108 0.00108 5.80935 d7 3.75393 -0.00161 0.00000 0.00229 0.00229 3.75622 d8 1.61481 0.00445 0.00000 0.00248 0.00248 1.61730 d10 3.15599 0.00292 0.00000 -0.00335 -0.00335 3.15265 d11 1.13293 -0.00640 0.00000 -0.00562 -0.00562 1.12731 d12 5.30542 -0.02054 0.00000 -0.00705 -0.00705 5.29837 d13 3.14123 -0.00004 0.00000 0.00035 0.00035 3.14158 d14 3.12788 -0.00024 0.00000 0.00084 0.00084 3.12872 d15 3.15346 0.00021 0.00000 0.00008 0.00008 3.15354 d16 3.14262 0.00004 0.00000 -0.00036 -0.00036 3.14226 d17 3.13900 0.00088 0.00000 -0.00071 -0.00071 3.13828 d18 5.20619 0.02323 0.00000 0.03136 0.03136 5.23755 d19 3.09434 -0.00004 0.00000 -0.00348 -0.00348 3.09086 d20 1.04255 0.00007 0.00000 -0.00486 -0.00486 1.03769 d21 5.13387 -0.00002 0.00000 -0.00364 -0.00364 5.13023 d22 3.13217 -0.00001 0.00000 -0.00487 -0.00487 3.12730 d23 1.07631 0.00004 0.00000 -0.00485 -0.00485 1.07145 d24 5.23016 -0.00082 0.00000 -0.00561 -0.00561 5.22455 d25 3.09451 -0.00010 0.00000 -0.00157 -0.00157 3.09293 d26 1.00584 -0.00105 0.00000 -0.00075 -0.00075 1.00509 d27 5.14532 0.00084 0.00000 0.00000 0.00000 5.14532 d28 3.24164 -0.00013 0.00000 0.00084 0.00084 3.24248 d29 1.16176 -0.00067 0.00000 0.00197 0.00197 1.16373 d30 5.28844 -0.00056 0.00000 0.00259 0.00259 5.29103 d31 3.13109 0.00004 0.00000 -0.00731 -0.00731 3.12378 d32 1.07393 0.00056 0.00000 -0.00877 -0.00877 1.06516 d33 5.23879 -0.00039 0.00000 -0.00856 -0.00856 5.23023 d34 2.04294 0.00048 0.00000 -0.00725 -0.00725 2.03569 d35 -0.08887 -0.00486 0.00000 -0.00831 -0.00831 -0.09718 d36 4.09837 -0.00025 0.00000 -0.00873 -0.00873 4.08964 d37 -0.06326 0.00000 0.00000 0.00146 0.00146 -0.06180 d38 4.13439 0.00000 0.00000 0.00150 0.00150 4.13589 d39 2.02489 0.00002 0.00000 0.00143 0.00143 2.02632 d5 7.17090 0.03340 0.00000 0.02703 0.02703 7.19792 d9 3.40339 -0.03960 0.00000 0.00000 0.00000 3.40339 Item Value Threshold Converged? Maximum Force 0.033395 0.002500 NO RMS Force 0.005628 0.001667 NO Maximum Displacement 0.031358 0.010000 NO RMS Displacement 0.004583 0.006667 YES Predicted change in Energy=-1.861245D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.363192( 1) 3 3 N 2 1.344218( 2) 1 121.324( 42) 4 4 C 3 1.343208( 3) 2 119.347( 43) 1 -0.365( 82) 0 5 5 C 4 1.364687( 4) 3 121.601( 44) 2 0.072( 83) 0 6 6 C 1 1.404795( 5) 2 121.330( 45) 3 1.004( 84) 0 7 7 C 6 1.519117( 6) 1 120.819( 46) 2 182.148( 85) 0 8 8 Si 7 1.969786( 7) 6 114.214( 47) 1 412.411( 86) 0 9 9 C 8 1.890372( 8) 7 114.725( 48) 6 332.851( 87) 0 10 10 C 8 1.880726( 9) 7 106.949( 49) 6 215.216( 88) 0 11 11 C 8 1.882133( 10) 7 111.436( 50) 6 92.664( 89) 0 12 12 Si 7 1.941077( 11) 6 115.502( 51) 1 195.000( 90) 0 13 13 C 12 1.881115( 12) 7 110.812( 52) 6 180.633( 91) 0 14 14 C 12 1.889336( 13) 7 107.948( 53) 6 64.590( 92) 0 15 15 C 12 1.895144( 14) 7 112.138( 54) 6 303.574( 93) 0 16 16 C 3 1.495458( 15) 2 121.044( 55) 1 179.999( 94) 0 17 17 H 1 1.065221( 16) 2 118.247( 56) 3 179.262( 95) 0 18 18 H 2 1.068563( 17) 1 121.761( 57) 6 180.685( 96) 0 19 19 H 4 1.069611( 18) 3 116.716( 58) 2 180.038( 97) 0 20 20 H 5 1.064295( 19) 4 117.603( 59) 3 179.810( 98) 0 21 21 H 7 1.095226( 20) 6 106.411( 60) 1 300.089( 99) 0 22 22 H 9 1.089331( 21) 8 106.583( 61) 7 177.093(100) 0 23 23 H 9 1.085810( 22) 8 114.037( 62) 7 59.455(101) 0 24 24 H 9 1.087006( 23) 8 113.669( 63) 7 293.941(102) 0 25 25 H 10 1.088577( 24) 8 109.254( 64) 7 179.181(103) 0 26 26 H 10 1.088811( 25) 8 111.021( 65) 7 61.390(104) 0 27 27 H 10 1.083367( 26) 8 114.255( 66) 7 299.345(105) 0 28 28 H 11 1.088669( 27) 8 108.562( 67) 7 177.212(106) 0 29 29 H 11 1.083884( 28) 8 114.554( 68) 7 57.587(107) 0 30 30 H 11 1.087755( 29) 8 111.524( 69) 7 294.805(108) 0 31 31 H 13 1.089082( 30) 12 107.898( 70) 7 185.780(109) 0 32 32 H 13 1.084442( 31) 12 114.517( 71) 7 66.677(110) 0 33 33 H 13 1.087142( 32) 12 112.005( 72) 7 303.154(111) 0 34 34 H 14 1.088722( 33) 12 109.874( 73) 7 178.979(112) 0 35 35 H 14 1.088345( 34) 12 110.573( 74) 7 61.029(113) 0 36 36 H 14 1.086827( 35) 12 114.553( 75) 7 299.670(114) 0 37 37 H 15 1.088469( 36) 12 110.848( 76) 7 116.637(115) 0 38 38 H 15 1.085641( 37) 12 114.106( 77) 7 -5.568(116) 0 39 39 H 15 1.087056( 38) 12 110.024( 78) 7 234.319(117) 0 40 40 H 16 1.077608( 39) 3 108.791( 79) 2 -3.541(118) 0 41 41 H 16 1.079152( 40) 3 109.030( 80) 2 236.969(119) 0 42 42 H 16 1.079321( 41) 3 109.039( 81) 2 116.100(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.363192 3 7 0 1.148288 0.000000 2.062016 4 6 0 2.319316 -0.007458 1.404106 5 6 0 2.373426 -0.013605 0.040506 6 6 0 1.199767 -0.021016 -0.730457 7 6 0 1.187548 0.028109 -2.248730 8 14 0 0.138639 1.516298 -3.000488 9 6 0 -1.272892 2.124044 -1.899702 10 6 0 -0.659176 0.881355 -4.580827 11 6 0 1.216366 3.026535 -3.316889 12 14 0 2.855104 -0.459891 -3.114116 13 6 0 2.698806 -0.335499 -4.984595 14 6 0 3.200288 -2.277278 -2.730004 15 6 0 4.305644 0.606503 -2.522249 16 6 0 1.140986 0.000016 3.557456 17 1 0 -0.938288 -0.012080 -0.504148 18 1 0 -0.908531 0.005056 1.925663 19 1 0 3.206528 -0.007783 2.001537 20 1 0 3.335390 -0.016239 -0.414843 21 1 0 0.625090 -0.850494 -2.582224 22 1 0 -1.724999 2.971579 -2.413440 23 1 0 -0.951961 2.481157 -0.925814 24 1 0 -2.064430 1.392024 -1.761152 25 1 0 -1.262369 1.673102 -5.021618 26 1 0 -1.329188 0.048687 -4.372842 27 1 0 0.046304 0.556016 -5.335901 28 1 0 0.603016 3.799908 -3.776125 29 1 0 2.055640 2.850087 -3.979679 30 1 0 1.606328 3.439930 -2.389395 31 1 0 3.620001 -0.716129 -5.423482 32 1 0 2.560948 0.673043 -5.358563 33 1 0 1.888648 -0.951055 -5.367494 34 1 0 4.122573 -2.589779 -3.216881 35 1 0 2.403954 -2.908499 -3.119757 36 1 0 3.303216 -2.503606 -1.671998 37 1 0 5.052280 -0.002026 -2.015303 38 1 0 4.019504 1.412757 -1.853898 39 1 0 4.803187 1.063821 -3.373720 40 1 0 0.121083 0.063032 3.899603 41 1 0 1.695356 0.855306 3.912028 42 1 0 1.588111 -0.916222 3.911745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363192 0.000000 3 N 2.360186 1.344218 0.000000 4 C 2.711235 2.319689 1.343208 0.000000 5 C 2.373811 2.717137 2.363822 1.364687 0.000000 6 C 1.404795 2.413141 2.793026 2.410380 1.404248 7 C 2.543196 3.802241 4.311016 3.824314 2.578497 8 Si 3.364715 4.621697 5.380288 5.145642 4.072164 9 C 3.121007 4.096131 5.105770 5.325637 4.650762 10 C 4.711186 6.045053 6.940539 6.743948 5.599495 11 C 4.652012 5.704614 6.172291 5.719214 4.674755 12 Si 4.249805 5.330048 5.469650 4.572319 3.222239 13 C 5.678231 6.905832 7.222977 6.408364 5.045902 14 C 4.783384 5.672926 5.688599 4.797818 3.672008 15 C 5.026744 5.831215 5.599306 4.442827 3.268901 16 C 3.735953 2.473185 1.495458 2.454676 3.726665 17 H 1.065221 2.089854 3.307438 3.775373 3.356203 18 H 2.129233 1.068563 2.061339 3.269736 3.784892 19 H 3.779951 3.269460 2.059143 1.069611 2.130666 20 H 3.361128 3.779748 3.304317 2.083520 1.064295 21 H 2.789616 4.084162 4.750372 4.412702 3.261253 22 H 4.198880 5.105766 6.092271 6.309105 5.632962 23 H 2.814160 3.507409 4.415237 4.724720 4.267998 24 H 3.049797 3.995138 5.184197 5.585216 4.991626 25 H 5.441461 6.720018 7.667360 7.546038 6.456708 26 H 4.570652 5.888225 6.895481 6.832852 5.761152 27 H 5.364992 6.722287 7.500180 7.135249 5.886061 28 H 5.390922 6.419930 6.987167 6.654060 5.678371 29 H 5.309096 6.394914 6.741540 6.100838 4.946069 30 H 4.485824 5.338100 5.644287 5.175276 4.291824 31 H 6.559832 7.725036 7.915483 6.986412 5.648243 32 H 5.977093 7.224502 7.583772 6.801115 5.445787 33 H 5.769011 7.055042 7.526636 6.850578 5.510016 34 H 5.835314 6.684282 6.589391 5.592284 4.506302 35 H 4.896044 5.859624 6.073453 5.374806 4.285861 36 H 4.469324 5.137281 4.985441 4.081817 3.161848 37 H 5.439392 6.077810 5.644971 4.377383 3.376795 38 H 4.646421 5.338723 5.057089 3.939827 2.886667 39 H 5.965258 6.829396 6.636055 5.490435 4.326837 40 H 3.901991 2.540082 2.106146 3.326365 4.468955 41 H 4.348533 3.178419 2.110302 2.724584 4.025353 42 H 4.320105 3.139536 2.110546 2.765641 4.051905 6 7 8 9 10 6 C 0.000000 7 C 1.519117 0.000000 8 Si 2.939791 1.969786 0.000000 9 C 3.475984 3.250928 1.890372 0.000000 10 C 4.369817 3.094689 1.880726 3.018171 0.000000 11 C 3.997184 3.183136 1.882133 3.003218 3.117209 12 Si 2.935061 1.941077 3.361163 5.019151 4.037369 13 C 4.521472 3.146597 3.730990 5.598242 3.594414 14 C 3.618148 3.097993 4.882425 6.330117 5.319585 15 C 3.640161 3.183061 4.291896 5.814686 5.381703 16 C 4.288367 5.806441 6.805178 6.333946 8.381468 17 H 2.150017 2.750337 3.118882 2.573433 4.182755 18 H 3.391249 4.671149 5.258078 4.388199 6.569969 19 H 3.389845 4.705564 6.062592 6.311066 7.685164 20 H 2.158824 2.824594 4.387875 5.293570 5.841032 21 H 2.108869 1.095226 2.452199 3.593890 2.939908 22 H 4.510246 4.144161 2.436312 1.089331 3.194147 23 H 3.305899 3.513552 2.534686 1.085810 4.000526 24 H 3.703242 3.559966 2.530793 1.087006 3.191566 25 H 5.229361 4.049321 2.464219 3.154334 1.088577 26 H 4.434799 3.293362 2.488323 3.229040 1.088811 27 H 4.782631 3.333429 2.526820 4.000807 1.083367 28 H 4.922567 4.111092 2.456040 3.138234 3.280034 29 H 4.419638 3.422474 2.532331 3.991562 3.406979 30 H 3.859471 3.440303 2.495577 3.203321 4.059703 31 H 5.325898 4.068140 4.793173 6.665134 4.644715 32 H 4.873797 3.460236 3.484132 5.363530 3.319257 33 H 4.779293 3.343201 3.840973 5.610450 3.235425 34 H 4.617753 4.050312 5.725244 7.284651 6.064178 35 H 3.936544 3.295754 4.972394 6.350923 5.087287 36 H 3.387366 3.349365 5.285741 6.512124 5.968232 37 H 4.061163 3.871893 5.236389 6.673930 6.323212 38 H 3.356895 3.176967 4.048025 5.340176 5.441377 39 H 4.598733 3.925704 4.701281 6.341572 5.597126 40 H 4.754795 6.240237 7.051493 6.310537 8.555475 41 H 4.750391 6.236751 7.116401 6.648037 8.813233 42 H 4.743653 6.245291 7.469745 7.155520 8.966904 11 12 13 14 15 11 C 0.000000 12 Si 3.857687 0.000000 13 C 4.035114 1.881115 0.000000 14 C 5.693050 1.889336 3.017478 0.000000 15 C 4.003954 1.895144 3.087466 3.095346 0.000000 16 C 7.511466 6.903593 8.689420 6.997067 6.880821 17 H 4.667679 4.626261 5.779918 5.216643 5.652804 18 H 6.413180 6.307178 7.802598 6.615639 6.879919 19 H 6.438438 5.147602 7.012219 5.247678 4.695747 20 H 4.708568 2.777333 4.624911 3.238907 2.402158 21 H 3.990074 2.325606 3.215106 2.947745 3.958903 22 H 3.077478 5.765698 6.092426 7.204802 6.478741 23 H 3.273579 5.285090 6.142911 6.568027 5.805631 24 H 3.981905 5.427884 6.005277 6.489971 6.463294 25 H 3.298790 5.014161 4.441481 6.385320 6.195745 26 H 4.057396 4.399016 4.092258 5.350251 5.957112 27 H 3.398370 3.722600 2.820281 4.976533 5.105014 28 H 1.088669 4.863748 4.791068 6.691217 5.047722 29 H 1.083884 3.513445 3.401687 5.400165 3.495753 30 H 1.087755 4.158517 4.709824 5.945014 3.915644 31 H 4.921659 2.446200 1.089082 3.141364 3.261382 32 H 3.393414 2.531326 1.084442 4.002809 3.330627 33 H 4.525280 2.500598 1.087142 3.230422 4.045155 34 H 6.324478 2.480617 3.199016 1.088722 3.276010 35 H 6.055894 2.489829 3.191377 1.088345 4.040876 36 H 6.135395 2.541118 4.004909 1.086827 3.376472 37 H 5.057721 2.498923 3.803517 3.019511 1.088469 38 H 3.549958 2.539841 3.821244 3.880082 1.085641 39 H 4.089103 2.486789 2.996904 3.761197 1.087056 40 H 7.877802 7.545898 9.259183 7.675301 7.684146 41 H 7.563128 7.241647 9.031878 7.496298 6.948052 42 H 8.242371 7.153757 8.984195 6.968818 7.148424 16 17 18 19 20 16 C 0.000000 17 H 4.562911 0.000000 18 H 2.619788 2.430054 0.000000 19 H 2.586003 4.843343 4.115778 0.000000 20 H 4.538153 4.274612 4.846574 2.419828 0.000000 21 H 6.219741 2.732304 4.837872 5.327742 3.569208 22 H 7.259178 3.628571 5.319276 7.258690 6.207172 23 H 5.534998 2.528679 3.776756 5.661911 4.987931 24 H 6.363959 2.195396 4.105166 6.625729 5.740541 25 H 9.065090 4.832432 7.153482 8.492415 6.724257 26 H 8.306248 3.888867 6.312688 7.823593 6.117864 27 H 8.977710 4.963667 7.344766 8.008925 5.946627 28 H 8.277077 5.254778 7.013990 7.393116 5.772959 29 H 8.109741 5.406932 7.193996 6.728069 4.749909 30 H 6.885825 4.684613 6.061568 5.807551 4.339771 31 H 9.344283 6.743405 8.662426 7.470181 5.065305 32 H 9.053433 6.023237 8.095890 7.419661 5.051261 33 H 9.006568 5.703101 7.869466 7.545143 5.243634 34 H 7.841463 6.294105 7.647936 5.893871 3.885123 35 H 7.391868 5.138213 6.702061 5.940195 4.068083 36 H 6.187936 5.055880 6.080736 4.442222 2.787197 37 H 6.808368 6.178236 7.145805 4.420615 2.347209 38 H 6.290028 5.332137 6.368063 4.188465 2.140309 39 H 7.911043 6.508190 7.863089 5.708856 3.475041 40 H 1.077608 4.530004 2.227084 3.623209 5.380752 41 H 1.079152 5.214504 3.383607 2.584287 4.708621 42 H 1.079321 5.167231 3.320616 2.663349 4.752086 21 22 23 24 25 21 H 0.000000 22 H 4.489949 0.000000 23 H 4.041123 1.746749 0.000000 24 H 3.596744 1.742322 1.766801 0.000000 25 H 3.985183 2.950028 4.186277 3.369414 0.000000 26 H 2.798936 3.541076 4.235707 3.027551 1.750456 27 H 3.145791 4.184882 4.914424 4.234731 1.749079 28 H 4.801262 2.821824 3.504473 4.119865 3.090990 29 H 4.206382 4.094032 4.302077 4.901305 3.671528 30 H 4.405422 3.364175 3.099380 4.250067 4.275477 31 H 4.130410 7.157413 7.166204 7.083059 5.450454 32 H 3.711707 5.685627 5.937934 5.903594 3.966283 33 H 3.060134 6.096879 6.291077 5.841451 4.115183 34 H 3.957308 8.109767 7.530888 7.500195 7.101185 35 H 2.772848 7.219588 6.717435 6.348761 6.168474 36 H 3.276224 7.470631 6.596300 6.632911 7.036292 37 H 4.543271 7.411636 6.588178 7.256414 7.191577 38 H 4.144250 5.978489 5.168973 6.084676 6.164448 39 H 4.663428 6.868689 6.412707 7.062030 6.314884 40 H 6.565259 7.191813 5.503036 6.211830 9.170303 41 H 6.799303 7.495931 5.749469 6.827080 9.446002 42 H 6.565315 8.130170 6.433982 7.130976 9.728043 26 27 28 29 30 26 H 0.000000 27 H 1.754093 0.000000 28 H 4.261589 3.642206 0.000000 29 H 4.411289 3.337593 1.747487 0.000000 30 H 4.904268 4.408235 1.749068 1.754651 0.000000 31 H 5.116957 3.794382 5.675436 4.153274 5.525702 32 H 4.061357 2.517467 4.014336 2.626057 4.169283 33 H 3.513300 2.380439 5.172712 4.050011 5.313146 34 H 6.165991 5.567966 7.316292 5.869089 6.585864 35 H 4.924583 4.740535 6.976885 5.832846 6.439890 36 H 5.938680 5.778663 7.173055 5.961867 6.222516 37 H 6.803212 6.033041 6.111558 4.579647 4.884833 38 H 6.067476 5.352072 4.589753 3.231350 3.196811 39 H 6.295615 5.170683 5.028870 3.332709 4.103011 40 H 8.398622 9.248955 8.550631 8.578652 7.291151 41 H 8.856499 9.398571 8.304913 8.147883 6.811471 42 H 8.836067 9.490185 9.072796 8.756611 7.660337 31 32 33 34 35 31 H 0.000000 32 H 1.748030 0.000000 33 H 1.748116 1.757772 0.000000 34 H 2.938065 4.203747 3.507275 0.000000 35 H 3.404762 4.226623 3.024806 1.750619 0.000000 36 H 4.167620 4.922685 4.250659 1.750838 1.751746 37 H 3.765242 4.223724 4.705997 3.000768 4.084242 38 H 4.175367 3.867459 4.740624 4.229497 4.783895 39 H 2.961364 3.019925 4.065637 3.719762 4.647595 40 H 9.988464 9.593680 9.488506 8.584502 7.956941 41 H 9.660507 9.312697 9.455677 8.281384 8.007142 42 H 9.555892 9.455728 9.284170 7.748651 7.353692 36 37 38 39 40 36 H 0.000000 37 H 3.071643 0.000000 38 H 3.985481 1.759060 0.000000 39 H 4.227565 1.744526 1.745215 0.000000 40 H 6.910596 7.701108 7.079705 8.707750 0.000000 41 H 6.711844 6.865654 6.241659 7.923648 1.762439 42 H 6.053062 6.925758 6.676710 8.205808 1.763876 41 42 41 H 0.000000 42 H 1.774771 0.000000 Interatomic angles: C1-C2-N3=121.3238 C2-N3-C4=119.3474 N3-C4-C5=121.6014 C2-C1-C6=121.3305 C1-C6-C7=120.8193 C6-C7-Si8=114.2141 C7-Si8-C9=114.7254 C7-Si8-C10=106.9487 C9-Si8-C10=106.3254 C7-Si8-C11=111.4364 C9-Si8-C11=105.5147 C10-Si8-C11=111.8726 C6-C7-Si12=115.5018 Si8-C7-Si12=118.5063 C7-Si12-C13=110.812 C7-Si12-C14=107.9478 C13-Si12-C14=106.3166 C7-Si12-C15=112.1383 C13-Si12-C15=109.6898 C14-Si12-C15=109.7512 C2-N3-C16=121.0441 C4-N3-C16=119.6075 C2-C1-H17=118.2475 C6-C1-H17=120.399 C1-C2-H18=121.7613 N3-C2-H18=116.9142 N3-C4-H19=116.7159 C5-C4-H19=121.6827 C4-C5-H20=117.6034 C6-C7-H21=106.4105 Si8-C7-H21=102.4977 Si12-C7-H21= 95.9553 Si8-C9-H22=106.5835 Si8-C9-H23=114.037 H22-C9-H23=106.8448 Si8-C9-H24=113.6687 H22-C9-H24=106.3701 H23-C9-H24=108.8075 Si8-C10-H25=109.2542 Si8-C10-H26=111.0211 H25-C10-H26=107.0131 Si8-C10-H27=114.2548 H25-C10-H27=107.2793 H26-C10-H27=107.7098 Si8-C11-H28=108.5617 Si8-C11-H29=114.5542 H28-C11-H29=107.0943 Si8-C11-H30=111.524 H28-C11-H30=106.9588 H29-C11-H30=107.7988 Si12-C13-H31=107.8977 Si12-C13-H32=114.5168 H31-C13-H32=107.0732 Si12-C13-H33=112.0053 H31-C13-H33=106.8888 H32-C13-H33=108.0829 Si12-C14-H34=109.8742 Si12-C14-H35=110.5734 H34-C14-H35=107.0504 Si12-C14-H36=114.5528 H34-C14-H36=107.178 H35-C14-H36=107.2855 Si12-C15-H37=110.8482 Si12-C15-H38=114.1056 H37-C15-H38=108.0149 Si12-C15-H39=110.0244 H37-C15-H39=106.6214 H38-C15-H39=106.8828 N3-C16-H40=108.7914 N3-C16-H41=109.0299 H40-C16-H41=109.6049 N3-C16-H42=109.0393 H40-C16-H42=109.7247 H41-C16-H42=110.6183 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.727074 0.940186 -0.848192 2 6 0 -3.079372 0.905975 -0.679636 3 7 0 -3.672273 -0.080251 0.015165 4 6 0 -2.917974 -1.055611 0.547999 5 6 0 -1.561101 -1.070334 0.402904 6 6 0 -0.899530 -0.064871 -0.320477 7 6 0 0.610013 0.009890 -0.473465 8 14 0 1.399553 1.711867 0.126500 9 6 0 0.239534 3.200992 0.024671 10 6 0 2.839762 2.083978 -1.024353 11 6 0 1.945048 1.620730 1.925542 12 14 0 1.569783 -1.636893 -0.106407 13 6 0 3.422978 -1.391376 -0.316129 14 6 0 1.053498 -2.912567 -1.400894 15 6 0 1.206450 -2.303403 1.630061 16 6 0 -5.156399 -0.111612 0.196217 17 1 0 -1.310042 1.737891 -1.417793 18 1 0 -3.716276 1.661001 -1.087208 19 1 0 -3.433135 -1.819225 1.091664 20 1 0 -1.025574 -1.871826 0.854064 21 1 0 0.811731 0.021466 -1.549892 22 1 0 0.786798 4.049894 0.432730 23 1 0 -0.666026 3.097370 0.614761 24 1 0 -0.033696 3.472599 -0.991772 25 1 0 3.296381 3.028579 -0.734133 26 1 0 2.499110 2.197335 -2.052271 27 1 0 3.620837 1.333278 -1.016910 28 1 0 2.417405 2.564507 2.192684 29 1 0 2.659819 0.834711 2.140210 30 1 0 1.096665 1.490228 2.593693 31 1 0 3.904210 -2.361644 -0.201689 32 1 0 3.873701 -0.724716 0.410802 33 1 0 3.676002 -1.028504 -1.309195 34 1 0 1.588633 -3.846006 -1.234647 35 1 0 1.313104 -2.569588 -2.400627 36 1 0 -0.007657 -3.147349 -1.405440 37 1 0 0.713413 -3.272394 1.577748 38 1 0 0.591815 -1.646317 2.237581 39 1 0 2.136213 -2.456454 2.172100 40 1 0 -5.579197 0.773987 -0.248975 41 1 0 -5.381854 -0.129399 1.251406 42 1 0 -5.552176 -0.989161 -0.291842 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5424299 0.3051083 0.2299383 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1416.0257781309 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.66056312 A.U. after 11 cycles Convg = 0.8772D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000425608 -0.009815956 -0.000381598 2 6 0.000041130 0.000334705 -0.000056286 3 7 0.000065568 0.000080203 0.000140510 4 6 -0.000324200 -0.000081481 0.000071606 5 6 0.000260506 -0.001360549 0.000140333 6 6 0.000145641 0.010949239 -0.000013316 7 6 0.001059464 -0.008264812 -0.001147990 8 14 0.006842411 0.000196731 -0.002609074 9 6 0.000279903 -0.000972005 0.000553092 10 6 -0.000334968 -0.000013318 0.000246230 11 6 -0.000367782 -0.000630883 0.000684233 12 14 0.002828949 0.005350078 -0.000664486 13 6 -0.000684883 -0.001133442 0.000568905 14 6 -0.002239723 0.000735630 0.001365312 15 6 0.001267683 0.000786064 -0.002236914 16 6 -0.000059094 0.000001066 -0.000023919 17 1 -0.000003288 -0.000081923 -0.000032278 18 1 -0.000004334 -0.000119387 0.000001660 19 1 0.000000584 0.000007219 0.000014460 20 1 -0.000700196 -0.000400734 0.000385984 21 1 -0.010848888 0.001191980 0.004341633 22 1 0.000271018 -0.000054661 -0.000179506 23 1 -0.000006533 0.000010320 0.000008350 24 1 -0.000032682 0.000061319 0.000083688 25 1 0.000015951 -0.000053548 0.000012911 26 1 -0.000078014 -0.000062006 -0.000158505 27 1 0.000507932 0.000343078 -0.000039578 28 1 0.000395567 0.000382446 -0.000071255 29 1 0.001314831 -0.001609416 -0.000729525 30 1 0.000481119 -0.000133009 0.000455130 31 1 -0.000036791 0.000079160 -0.000079653 32 1 -0.000431570 0.001327339 0.000632534 33 1 0.000283866 0.000006664 -0.000347337 34 1 -0.000181599 0.000668881 -0.000095421 35 1 0.000137728 -0.000507689 -0.000164093 36 1 0.000031909 0.000988012 0.000894323 37 1 0.000531545 0.000229595 0.000216589 38 1 -0.000250053 0.001463799 -0.001569321 39 1 0.000240130 0.000099513 -0.000231657 40 1 -0.000002039 -0.000002469 0.000011032 41 1 0.000004246 -0.000001529 -0.000000601 42 1 0.000004564 0.000005775 0.000003802 ------------------------------------------------------------------- Cartesian Forces: Max 0.010949239 RMS 0.002098285 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000689( 1) 3 N 2 -0.000254( 2) 1 0.002178( 42) 4 C 3 -0.000955( 3) 2 -0.000554( 43) 1 -0.008730( 82) 0 5 C 4 -0.000535( 4) 3 -0.000965( 44) 2 -0.003821( 83) 0 6 C 1 0.000947( 5) 2 0.004086( 45) 3 -0.008626( 84) 0 7 C 6 0.000269( 6) 1 -0.003905( 46) 2 -0.003687( 85) 0 8 Si 7 -0.006196( 7) 6 0.015976( 47) 1 0.031399( 86) 0 9 C 8 -0.000418( 8) 7 -0.003190( 48) 6 -0.000133( 87) 0 10 C 8 -0.000171( 9) 7 0.000421( 49) 6 -0.001788( 88) 0 11 C 8 -0.000610( 10) 7 -0.012385( 50) 6 0.003887( 89) 0 12 Si 7 -0.000488( 11) 6 0.013717( 51) 1 -0.033267( 90) 0 13 C 12 -0.000679( 12) 7 -0.004244( 52) 6 0.002040( 91) 0 14 C 12 -0.001818( 13) 7 -0.009458( 53) 6 -0.005986( 92) 0 15 C 12 0.001627( 14) 7 0.007493( 54) 6 -0.017753( 93) 0 16 C 3 -0.000009( 15) 2 -0.000125( 55) 1 -0.000008( 94) 0 17 H 1 0.000019( 16) 2 0.000053( 56) 3 -0.000145( 95) 0 18 H 2 0.000004( 17) 1 -0.000001( 57) 6 0.000205( 96) 0 19 H 4 0.000009( 18) 3 -0.000024( 58) 2 -0.000013( 97) 0 20 H 5 -0.000797( 19) 4 -0.000096( 59) 3 0.000718( 98) 0 21 H 7 0.003293( 20) 6 -0.011098( 60) 1 0.019691( 99) 0 22 H 9 -0.000070( 21) 8 -0.000654( 61) 7 -0.000105( 100) 0 23 H 9 0.000009( 22) 8 0.000021( 62) 7 0.000011( 101) 0 24 H 9 -0.000007( 23) 8 0.000214( 63) 7 0.000056( 102) 0 25 H 10 -0.000053( 24) 8 0.000039( 64) 7 -0.000021( 103) 0 26 H 10 0.000065( 25) 8 0.000361( 65) 7 -0.000001( 104) 0 27 H 10 0.000255( 26) 8 -0.000905( 66) 7 -0.000638( 105) 0 28 H 11 0.000079( 27) 8 0.001129( 67) 7 -0.000040( 106) 0 29 H 11 0.001726( 28) 8 -0.002552( 68) 7 -0.001053( 107) 0 30 H 11 0.000510( 29) 8 -0.000210( 69) 7 0.000824( 108) 0 31 H 13 -0.000027( 30) 12 0.000207( 70) 7 -0.000110( 109) 0 32 H 13 0.001071( 31) 12 -0.002139( 71) 7 -0.000621( 110) 0 33 H 13 -0.000093( 32) 12 0.000791( 72) 7 -0.000401( 111) 0 34 H 14 -0.000303( 33) 12 -0.001297( 73) 7 0.000017( 112) 0 35 H 14 0.000252( 34) 12 0.000860( 74) 7 0.000491( 113) 0 36 H 14 0.000668( 35) 12 -0.002349( 75) 7 -0.000283( 114) 0 37 H 15 0.000337( 36) 12 0.001065( 76) 7 0.000048( 115) 0 38 H 15 0.000187( 37) 12 0.000148( 77) 7 -0.004029( 116) 0 39 H 15 0.000333( 38) 12 0.000117( 78) 7 -0.000161( 117) 0 40 H 16 0.000005( 39) 3 0.000020( 79) 2 0.000005( 118) 0 41 H 16 0.000001( 40) 3 -0.000002( 80) 2 -0.000008( 119) 0 42 H 16 -0.000002( 41) 3 0.000009( 81) 2 0.000013( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.033267323 RMS 0.005826096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 2 out of a maximum of 130 on scan point 9 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 Trust test= 1.01D+00 RLast= 5.02D-02 DXMaxT set to 7.07D-02 Maximum step size ( 0.071) exceeded in linear search. -- Step size scaled by 0.707 Quartic linear search produced a step of 1.41421. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57606 0.00069 -0.00028 0.00000 -0.00028 2.57578 r2 2.54020 -0.00025 0.00054 0.00000 0.00054 2.54074 r3 2.53830 -0.00096 -0.00023 0.00000 -0.00023 2.53806 r4 2.57889 -0.00054 0.00055 0.00000 0.00055 2.57944 r5 2.65468 0.00095 0.00034 0.00000 0.00034 2.65501 r6 2.87071 0.00027 0.00042 0.00000 0.00042 2.87114 r7 3.72236 -0.00620 -0.00189 0.00000 -0.00189 3.72047 r8 3.57229 -0.00042 0.00004 0.00000 0.00004 3.57233 r9 3.55406 -0.00017 0.00000 0.00000 0.00000 3.55406 r10 3.55671 -0.00061 -0.00094 0.00000 -0.00094 3.55577 r11 3.66810 -0.00049 -0.00072 0.00000 -0.00072 3.66739 r12 3.55479 -0.00068 0.00003 0.00000 0.00003 3.55482 r13 3.57033 -0.00182 -0.00113 0.00000 -0.00113 3.56920 r14 3.58130 0.00163 0.00108 0.00000 0.00108 3.58239 r15 2.82601 -0.00001 0.00011 0.00000 0.00011 2.82611 r16 2.01298 0.00002 0.00077 0.00000 0.00077 2.01375 r17 2.01929 0.00000 -0.00004 0.00000 -0.00004 2.01925 r18 2.02127 0.00001 0.00003 0.00000 0.00003 2.02131 r19 2.01123 -0.00080 -0.00007 0.00000 -0.00007 2.01116 r20 2.06968 0.00329 0.00071 0.00000 0.00071 2.07038 r21 2.05854 -0.00007 -0.00007 0.00000 -0.00007 2.05847 r22 2.05188 0.00001 -0.00008 0.00000 -0.00008 2.05180 r23 2.05414 -0.00001 0.00000 0.00000 0.00000 2.05415 r24 2.05711 -0.00005 0.00005 0.00000 0.00005 2.05717 r25 2.05755 0.00007 -0.00003 0.00000 -0.00003 2.05752 r26 2.04727 0.00026 -0.00008 0.00000 -0.00008 2.04718 r27 2.05729 0.00008 -0.00009 0.00000 -0.00009 2.05720 r28 2.04824 0.00173 0.00041 0.00000 0.00041 2.04866 r29 2.05556 0.00051 -0.00001 0.00000 -0.00001 2.05555 r30 2.05807 -0.00003 -0.00010 0.00000 -0.00010 2.05797 r31 2.04930 0.00107 0.00045 0.00000 0.00045 2.04975 r32 2.05440 -0.00009 -0.00009 0.00000 -0.00009 2.05431 r33 2.05739 -0.00030 -0.00015 0.00000 -0.00015 2.05723 r34 2.05667 0.00025 -0.00010 0.00000 -0.00010 2.05657 r35 2.05381 0.00067 0.00037 0.00000 0.00037 2.05417 r36 2.05691 0.00034 0.00007 0.00000 0.00007 2.05698 r37 2.05156 0.00019 0.00040 0.00000 0.00040 2.05197 r38 2.05424 0.00033 -0.00048 0.00000 -0.00048 2.05376 r39 2.03638 0.00001 -0.00001 0.00000 -0.00001 2.03637 r40 2.03930 0.00000 -0.00001 0.00000 -0.00001 2.03929 r41 2.03962 0.00000 0.00000 0.00000 0.00000 2.03962 a1 2.11750 0.00218 -0.00054 0.00000 -0.00054 2.11696 a2 2.08301 -0.00055 0.00041 0.00000 0.00041 2.08341 a3 2.12235 -0.00096 0.00022 0.00000 0.00022 2.12257 a4 2.11762 0.00409 -0.00037 0.00000 -0.00037 2.11725 a5 2.10869 -0.00391 -0.00345 0.00000 -0.00345 2.10525 a6 1.99341 0.01598 -0.00443 0.00000 -0.00443 1.98898 a7 2.00234 -0.00319 -0.00631 0.00000 -0.00631 1.99603 a8 1.86661 0.00042 0.00206 0.00000 0.00206 1.86867 a9 1.94493 -0.01238 -0.00054 0.00000 -0.00054 1.94439 a10 2.01589 0.01372 0.00001 0.00000 0.00001 2.01590 a11 1.93403 -0.00424 -0.00373 0.00000 -0.00373 1.93030 a12 1.88404 -0.00946 -0.00474 0.00000 -0.00474 1.87930 a13 1.95718 0.00749 0.00962 0.00000 0.00962 1.96681 a14 2.11262 -0.00012 -0.00012 0.00000 -0.00012 2.11250 a15 2.06381 0.00005 0.00083 0.00000 0.00083 2.06464 a16 2.12514 0.00000 0.00054 0.00000 0.00054 2.12568 a17 2.03708 -0.00002 -0.00014 0.00000 -0.00014 2.03694 a18 2.05257 -0.00010 0.00091 0.00000 0.00091 2.05348 a19 1.85721 -0.01110 -0.00323 0.00000 -0.00323 1.85399 a20 1.86023 -0.00065 0.00117 0.00000 0.00117 1.86140 a21 1.99032 0.00002 0.00084 0.00000 0.00084 1.99116 a22 1.98389 0.00021 -0.00160 0.00000 -0.00160 1.98229 a23 1.90685 0.00004 -0.00084 0.00000 -0.00084 1.90600 a24 1.93768 0.00036 0.00083 0.00000 0.00083 1.93852 a25 1.99412 -0.00090 -0.00003 0.00000 -0.00003 1.99409 a26 1.89476 0.00113 0.00167 0.00000 0.00167 1.89643 a27 1.99935 -0.00255 -0.00347 0.00000 -0.00347 1.99588 a28 1.94646 -0.00021 0.00066 0.00000 0.00066 1.94713 a29 1.88317 0.00021 0.00134 0.00000 0.00134 1.88452 a30 1.99869 -0.00214 -0.00359 0.00000 -0.00359 1.99510 a31 1.95486 0.00079 0.00200 0.00000 0.00200 1.95686 a32 1.91767 -0.00130 0.00083 0.00000 0.00083 1.91850 a33 1.92987 0.00086 0.00109 0.00000 0.00109 1.93096 a34 1.99932 -0.00235 -0.00336 0.00000 -0.00336 1.99597 a35 1.93467 0.00106 -0.00324 0.00000 -0.00324 1.93142 a36 1.99152 0.00015 0.00132 0.00000 0.00132 1.99284 a37 1.92029 0.00012 0.00216 0.00000 0.00216 1.92244 a38 1.89877 0.00002 0.00000 0.00000 0.00000 1.89877 a39 1.90293 0.00000 -0.00004 0.00000 -0.00004 1.90289 a40 1.90309 0.00001 0.00002 0.00000 0.00002 1.90312 d1 -0.00637 -0.00873 0.00137 0.00000 0.00137 -0.00500 d2 0.00125 -0.00382 -0.00072 0.00000 -0.00072 0.00053 d3 0.01752 -0.00863 0.00063 0.00000 0.00063 0.01815 d4 3.17909 -0.00369 -0.00024 0.00000 -0.00024 3.17885 d6 5.80935 -0.00013 0.00152 0.00000 0.00152 5.81088 d7 3.75622 -0.00179 0.00324 0.00000 0.00324 3.75947 d8 1.61730 0.00389 0.00351 0.00000 0.00351 1.62080 d10 3.15265 0.00204 -0.00473 0.00000 -0.00473 3.14791 d11 1.12731 -0.00599 -0.00795 0.00000 -0.00795 1.11936 d12 5.29837 -0.01775 -0.00997 0.00000 -0.00997 5.28840 d13 3.14158 -0.00001 0.00050 0.00000 0.00050 3.14208 d14 3.12872 -0.00015 0.00119 0.00000 0.00119 3.12991 d15 3.15354 0.00021 0.00012 0.00000 0.00012 3.15366 d16 3.14226 -0.00001 -0.00051 0.00000 -0.00051 3.14175 d17 3.13828 0.00072 -0.00101 0.00000 -0.00101 3.13727 d18 5.23755 0.01969 0.04435 0.00000 0.04435 5.28189 d19 3.09086 -0.00011 -0.00492 0.00000 -0.00492 3.08594 d20 1.03769 0.00001 -0.00688 0.00000 -0.00688 1.03081 d21 5.13023 0.00006 -0.00514 0.00000 -0.00514 5.12509 d22 3.12730 -0.00002 -0.00689 0.00000 -0.00689 3.12041 d23 1.07145 0.00000 -0.00686 0.00000 -0.00686 1.06459 d24 5.22455 -0.00064 -0.00793 0.00000 -0.00793 5.21662 d25 3.09293 -0.00004 -0.00223 0.00000 -0.00223 3.09071 d26 1.00509 -0.00105 -0.00106 0.00000 -0.00106 1.00403 d27 5.14532 0.00082 0.00000 0.00000 0.00000 5.14532 d28 3.24248 -0.00011 0.00119 0.00000 0.00119 3.24367 d29 1.16373 -0.00062 0.00279 0.00000 0.00279 1.16652 d30 5.29103 -0.00040 0.00366 0.00000 0.00366 5.29470 d31 3.12378 0.00002 -0.01034 0.00000 -0.01034 3.11343 d32 1.06516 0.00049 -0.01240 0.00000 -0.01240 1.05276 d33 5.23023 -0.00028 -0.01211 0.00000 -0.01211 5.21813 d34 2.03569 0.00005 -0.01026 0.00000 -0.01026 2.02544 d35 -0.09718 -0.00403 -0.01175 0.00000 -0.01175 -0.10894 d36 4.08964 -0.00016 -0.01234 0.00000 -0.01234 4.07730 d37 -0.06180 0.00000 0.00206 0.00000 0.00206 -0.05974 d38 4.13589 -0.00001 0.00212 0.00000 0.00212 4.13801 d39 2.02632 0.00001 0.00203 0.00000 0.00203 2.02835 d5 7.19792 0.03140 0.03822 0.00000 0.03822 7.23614 d9 3.40339 -0.03327 0.00000 0.00000 0.00000 3.40339 Item Value Threshold Converged? Maximum Force 0.031399 0.002500 NO RMS Force 0.004993 0.001667 NO Maximum Displacement 0.044347 0.010000 NO RMS Displacement 0.006482 0.006667 YES Predicted change in Energy=-2.285009D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.363043( 1) 3 3 N 2 1.344502( 2) 1 121.293( 42) 4 4 C 3 1.343086( 3) 2 119.371( 43) 1 -0.286( 82) 0 5 5 C 4 1.364981( 4) 3 121.614( 44) 2 0.030( 83) 0 6 6 C 1 1.404973( 5) 2 121.309( 45) 3 1.040( 84) 0 7 7 C 6 1.519340( 6) 1 120.622( 46) 2 182.135( 85) 0 8 8 Si 7 1.968787( 7) 6 113.960( 47) 1 414.600( 86) 0 9 9 C 8 1.890396( 8) 7 114.364( 48) 6 332.939( 87) 0 10 10 C 8 1.880726( 9) 7 107.067( 49) 6 215.401( 88) 0 11 11 C 8 1.881635( 10) 7 111.406( 50) 6 92.865( 89) 0 12 12 Si 7 1.940698( 11) 6 115.502( 51) 1 195.000( 90) 0 13 13 C 12 1.881131( 12) 7 110.598( 52) 6 180.362( 91) 0 14 14 C 12 1.888738( 13) 7 107.676( 53) 6 64.135( 92) 0 15 15 C 12 1.895718( 14) 7 112.690( 54) 6 303.003( 93) 0 16 16 C 3 1.495514( 15) 2 121.037( 55) 1 180.028( 94) 0 17 17 H 1 1.065630( 16) 2 118.295( 56) 3 179.331( 95) 0 18 18 H 2 1.068543( 17) 1 121.792( 57) 6 180.692( 96) 0 19 19 H 4 1.069630( 18) 3 116.708( 58) 2 180.009( 97) 0 20 20 H 5 1.064258( 19) 4 117.656( 59) 3 179.752( 98) 0 21 21 H 7 1.095600( 20) 6 106.226( 60) 1 302.630( 99) 0 22 22 H 9 1.089295( 21) 8 106.650( 61) 7 176.812(100) 0 23 23 H 9 1.085768( 22) 8 114.085( 62) 7 59.061(101) 0 24 24 H 9 1.087008( 23) 8 113.577( 63) 7 293.646(102) 0 25 25 H 10 1.088606( 24) 8 109.206( 64) 7 178.786(103) 0 26 26 H 10 1.088794( 25) 8 111.069( 65) 7 60.996(104) 0 27 27 H 10 1.083323( 26) 8 114.253( 66) 7 298.890(105) 0 28 28 H 11 1.088621( 27) 8 108.657( 67) 7 177.084(106) 0 29 29 H 11 1.084103( 28) 8 114.355( 68) 7 57.526(107) 0 30 30 H 11 1.087752( 29) 8 111.562( 69) 7 294.805(108) 0 31 31 H 13 1.089031( 30) 12 107.975( 70) 7 185.848(109) 0 32 32 H 13 1.084682( 31) 12 114.311( 71) 7 66.837(110) 0 33 33 H 13 1.087094( 32) 12 112.120( 72) 7 303.364(111) 0 34 34 H 14 1.088640( 33) 12 109.922( 73) 7 178.387(112) 0 35 35 H 14 1.088290( 34) 12 110.636( 74) 7 60.319(113) 0 36 36 H 14 1.087022( 35) 12 114.360( 75) 7 298.977(114) 0 37 37 H 15 1.088508( 36) 12 110.662( 76) 7 116.049(115) 0 38 38 H 15 1.085855( 37) 12 114.181( 77) 7 -6.242(116) 0 39 39 H 15 1.086804( 38) 12 110.148( 78) 7 233.612(117) 0 40 40 H 16 1.077602( 39) 3 108.791( 79) 2 -3.423(118) 0 41 41 H 16 1.079145( 40) 3 109.028( 80) 2 237.090(119) 0 42 42 H 16 1.079319( 41) 3 109.041( 81) 2 116.216(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.363043 3 7 0 1.148912 0.000000 2.061390 4 6 0 2.319748 -0.005850 1.403372 5 6 0 2.373987 -0.011198 0.039479 6 6 0 1.200176 -0.021786 -0.730104 7 6 0 1.183307 0.027227 -2.248560 8 14 0 0.188012 1.556457 -2.988132 9 6 0 -1.187239 2.207823 -1.866525 10 6 0 -0.650555 0.959977 -4.562345 11 6 0 1.322553 3.022104 -3.312544 12 14 0 2.847666 -0.461414 -3.118874 13 6 0 2.676490 -0.342988 -4.988453 14 6 0 3.192914 -2.274830 -2.719302 15 6 0 4.308703 0.607001 -2.555308 16 6 0 1.142243 -0.000627 3.556889 17 1 0 -0.938243 -0.010961 -0.505121 18 1 0 -0.908205 0.005521 1.925998 19 1 0 3.206975 -0.005748 2.000813 20 1 0 3.335542 -0.011608 -0.416655 21 1 0 0.579898 -0.826704 -2.575728 22 1 0 -1.611666 3.077790 -2.366109 23 1 0 -0.843739 2.540489 -0.891726 24 1 0 -2.004809 1.504984 -1.728020 25 1 0 -1.230582 1.775746 -4.990309 26 1 0 -1.347064 0.149969 -4.352027 27 1 0 0.033978 0.615923 -5.328262 28 1 0 0.738684 3.820548 -3.767163 29 1 0 2.147398 2.809162 -3.983041 30 1 0 1.737841 3.418369 -2.388578 31 1 0 3.593861 -0.724107 -5.434737 32 1 0 2.536685 0.666052 -5.361048 33 1 0 1.862655 -0.957683 -5.364747 34 1 0 4.107374 -2.596272 -3.214857 35 1 0 2.389131 -2.908731 -3.088731 36 1 0 3.310922 -2.485839 -1.659507 37 1 0 5.052786 0.000374 -2.042283 38 1 0 4.032711 1.428554 -1.901121 39 1 0 4.806444 1.044833 -3.416527 40 1 0 0.122347 0.059875 3.899491 41 1 0 1.694732 0.855837 3.911543 42 1 0 1.591610 -0.915979 3.910627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363043 0.000000 3 N 2.359942 1.344502 0.000000 4 C 2.711220 2.320106 1.343086 0.000000 5 C 2.374342 2.718044 2.364119 1.364981 0.000000 6 C 1.404973 2.412916 2.792050 2.409443 1.403639 7 C 2.541058 3.800609 4.310172 3.824813 2.579596 8 Si 3.374439 4.625001 5.370619 5.125466 4.049994 9 C 3.125369 4.088292 5.075490 5.281243 4.608604 10 C 4.707416 6.037798 6.930620 6.733892 5.591764 11 C 4.674956 5.722183 6.167854 5.692342 4.641389 12 Si 4.248468 5.330074 5.471179 4.575690 3.225253 13 C 5.671500 6.900924 7.221594 6.410644 5.047940 14 C 4.771179 5.659955 5.675192 4.786139 3.661358 15 C 5.046085 5.855497 5.627311 4.472434 3.295180 16 C 3.735797 2.473394 1.495514 2.454421 3.726859 17 H 1.065630 2.090564 3.308067 3.775827 3.356703 18 H 2.129398 1.068543 2.061575 3.270007 3.785765 19 H 3.779943 3.269781 2.058962 1.069630 2.130899 20 H 3.361484 3.780648 3.304873 2.084314 1.064258 21 H 2.766604 4.066158 4.744479 4.419742 3.274617 22 H 4.203418 5.096747 6.057748 6.258900 5.586960 23 H 2.821552 3.499995 4.375572 4.664650 4.210939 24 H 3.044714 3.979812 5.154663 5.548875 4.959507 25 H 5.437903 6.710640 7.651256 7.527156 6.440874 26 H 4.558202 5.873593 6.883625 6.826009 5.758256 27 H 5.363850 6.719679 7.498626 7.136262 5.889106 28 H 5.416065 6.439042 6.981182 6.623860 5.643316 29 H 5.326099 6.409628 6.739696 6.080085 4.917971 30 H 4.517814 5.364700 5.642189 5.142253 4.249949 31 H 6.555649 7.723340 7.917956 6.992781 5.653616 32 H 5.968185 7.217465 7.580377 6.801168 5.445258 33 H 5.759093 7.046261 7.521575 6.849989 5.510259 34 H 5.826359 6.675951 6.582697 5.588732 4.503104 35 H 4.869181 5.829834 6.043393 5.348880 4.263992 36 H 4.460444 5.126150 4.969784 4.063742 3.144559 37 H 5.449915 6.093185 5.663953 4.397963 3.392614 38 H 4.681643 5.381291 5.104758 3.988913 2.930900 39 H 5.988843 6.858416 6.669092 5.524402 4.356148 40 H 3.901870 2.540103 2.106191 3.326185 4.469299 41 H 4.347959 3.177959 2.110319 2.724715 4.025670 42 H 4.320329 3.140449 2.110611 2.764932 4.051731 6 7 8 9 10 6 C 0.000000 7 C 1.519340 0.000000 8 Si 2.934964 1.968787 0.000000 9 C 3.458664 3.243523 1.890396 0.000000 10 C 4.367509 3.096236 1.880726 3.018707 0.000000 11 C 3.993649 3.181312 1.881635 3.008834 3.115690 12 Si 2.934913 1.940698 3.341056 4.997366 4.042464 13 C 4.518430 3.142240 3.715064 5.584038 3.598405 14 C 3.606122 3.091857 4.876521 6.325120 5.350984 15 C 3.659191 3.193483 4.250753 5.765625 5.361626 16 C 4.287437 5.805660 6.795025 6.302155 8.370116 17 H 2.150249 2.746272 3.144931 2.615037 4.181693 18 H 3.391297 4.669242 5.268374 4.394454 6.563228 19 H 3.389013 4.706749 6.036902 6.258220 7.673865 20 H 2.158272 2.826570 4.356405 5.242475 5.832640 21 H 2.106886 1.095600 2.450123 3.582470 2.941579 22 H 4.493365 4.139037 2.437254 1.089295 3.198799 23 H 3.281610 3.502342 2.535300 1.085768 4.001098 24 H 3.687653 3.552296 2.529623 1.087008 3.188171 25 H 5.223892 4.049860 2.463577 3.153823 1.088606 26 H 4.431281 3.292782 2.488950 3.230793 1.088794 27 H 4.786412 3.339474 2.526765 4.001142 1.083323 28 H 4.919373 4.110126 2.456876 3.149998 3.277982 29 H 4.415098 3.417172 2.529488 3.995129 3.403472 30 H 3.856719 3.439035 2.495627 3.208436 4.058743 31 H 5.325087 4.065341 4.773537 6.647351 4.648901 32 H 4.868780 3.453595 3.455404 5.334450 3.298912 33 H 4.774379 3.337991 3.843647 5.617814 3.261517 34 H 4.610181 4.045571 5.714714 7.275318 6.091019 35 H 3.912951 3.283252 4.979251 6.361079 5.135964 36 H 3.374996 3.345030 5.278064 6.504366 5.999451 37 H 4.070001 3.875066 5.194425 6.621302 6.308696 38 H 3.390873 3.194297 3.997457 5.277910 5.406909 39 H 4.621657 3.940405 4.666390 6.299150 5.576642 40 H 4.754108 6.239009 7.048647 6.290917 8.544603 41 H 4.749705 6.236587 7.096942 6.596946 8.793065 42 H 4.742277 6.244351 7.461628 7.131313 8.963134 11 12 13 14 15 11 C 0.000000 12 Si 3.807673 0.000000 13 C 3.995706 1.881131 0.000000 14 C 5.648689 1.888738 3.024525 0.000000 15 C 3.914489 1.895718 3.080064 3.094645 0.000000 16 C 7.507232 6.905548 8.688728 6.983396 6.910472 17 H 4.710871 4.622523 5.768606 5.205205 5.667061 18 H 6.443476 6.306768 7.796226 6.602877 6.903623 19 H 6.399273 5.152468 7.017477 5.237215 4.727315 20 H 4.652065 2.782505 4.630929 3.231826 2.429724 21 H 3.988453 2.360343 3.232789 2.990909 3.994986 22 H 3.083583 5.742670 6.080024 7.201337 6.418050 23 H 3.284073 5.253387 6.122878 6.543844 5.749221 24 H 3.985437 5.417352 5.996665 6.502765 6.430491 25 H 3.299516 5.013907 4.444576 6.413419 6.162701 26 H 4.056666 4.414772 4.103296 5.399707 5.951872 27 H 3.393119 3.736160 2.831581 5.014180 5.095354 28 H 1.088621 4.816979 4.752019 6.653938 4.953839 29 H 1.084103 3.454537 3.350648 5.342013 3.399879 30 H 1.087752 4.100946 4.667786 5.885502 3.813256 31 H 4.867920 2.447251 1.089031 3.152631 3.251763 32 H 3.349846 2.528880 1.084682 4.007274 3.318994 33 H 4.510205 2.502094 1.087094 3.240809 4.040338 34 H 6.271437 2.480664 3.204740 1.088640 3.276659 35 H 6.030131 2.490085 3.205394 1.088290 4.040998 36 H 6.084700 2.538238 4.009513 1.087022 3.371006 37 H 4.965788 2.496968 3.800605 3.015631 1.088508 38 H 3.446226 2.541502 3.809110 3.884550 1.085855 39 H 4.007232 2.488812 2.988930 3.756296 1.086804 40 H 7.888520 7.546957 9.256431 7.660787 7.712934 41 H 7.551071 7.245079 9.033879 7.484232 6.979608 42 H 8.231348 7.155291 8.983257 6.954610 7.177072 16 17 18 19 20 16 C 0.000000 17 H 4.563819 0.000000 18 H 2.619958 2.431360 0.000000 19 H 2.585443 4.843816 4.115875 0.000000 20 H 4.538692 4.274700 4.847443 2.420891 0.000000 21 H 6.213504 2.693994 4.813792 5.340434 3.594378 22 H 7.220981 3.668399 5.325023 7.197048 6.149765 23 H 5.494685 2.582303 3.790750 5.590920 4.919886 24 H 6.332540 2.220615 4.099119 6.584010 5.704303 25 H 9.046568 4.836807 7.146533 8.470031 6.705403 26 H 8.292784 3.871914 6.295003 7.818062 6.118828 27 H 8.975204 4.959928 7.340612 8.010601 5.951303 28 H 8.270791 5.304099 7.048316 7.348643 5.714456 29 H 8.108995 5.437849 7.218993 6.697233 4.699738 30 H 6.884246 4.740163 6.104479 5.757576 4.266834 31 H 9.347898 6.734216 8.659179 7.480182 5.074991 32 H 9.050886 6.009451 8.087312 7.422776 5.054149 33 H 9.001696 5.688346 7.858778 7.547506 5.248625 34 H 7.834916 6.283689 7.638962 5.892771 3.886663 35 H 7.360439 5.113075 6.671791 5.916049 4.053271 36 H 6.171728 5.051043 6.071553 4.422623 2.768954 37 H 6.829574 6.185097 7.161054 4.444512 2.364686 38 H 6.339340 5.360168 6.409720 4.238414 2.182602 39 H 7.946564 6.526286 7.891765 5.745398 3.504120 40 H 1.077602 4.531057 2.227031 3.622736 5.381343 41 H 1.079145 5.214481 3.382411 2.584589 4.709354 42 H 1.079319 5.168949 3.322196 2.661825 4.752320 21 22 23 24 25 21 H 0.000000 22 H 4.482405 0.000000 23 H 4.024996 1.747057 0.000000 24 H 3.582748 1.742251 1.766279 0.000000 25 H 3.985070 2.954145 4.187227 3.363818 0.000000 26 H 2.796838 3.547678 4.235753 3.025575 1.750464 27 H 3.155256 4.188470 4.914997 4.231882 1.748860 28 H 4.800175 2.835275 3.522890 4.128765 3.091167 29 H 4.202036 4.100877 4.309909 4.901717 3.673321 30 H 4.404146 3.366853 3.110594 4.254975 4.275366 31 H 4.155530 7.139216 7.140647 7.074864 5.451792 32 H 3.716899 5.656408 5.908944 5.876042 3.944764 33 H 3.072661 6.111283 6.290445 5.852161 4.144871 34 H 3.997868 8.100788 7.503117 7.509311 7.124643 35 H 2.805590 7.236503 6.706137 6.374882 6.217929 36 H 3.324257 7.462246 6.566176 6.647432 7.062620 37 H 4.579886 7.347807 6.522651 7.223037 7.164043 38 H 4.178900 5.898744 5.102455 6.040484 6.112764 39 H 4.698221 6.813841 6.366803 7.032493 6.281457 40 H 6.551629 7.167450 5.481106 6.187246 9.154408 41 H 6.794004 7.434934 5.687994 6.775888 9.415236 42 H 6.565389 8.099912 6.398491 7.112638 9.717860 26 27 28 29 30 26 H 0.000000 27 H 1.754259 0.000000 28 H 4.262108 3.633630 0.000000 29 H 4.406668 3.329634 1.747565 0.000000 30 H 4.904509 4.404384 1.749446 1.755330 0.000000 31 H 5.133129 3.805231 5.620208 4.084564 5.466627 32 H 4.045735 2.503424 3.965366 2.577473 4.129041 33 H 3.543274 2.412805 5.162081 4.022351 5.293674 34 H 6.211754 5.601538 7.268335 5.800890 6.517156 35 H 4.991063 4.794312 6.961856 5.792453 6.398952 36 H 5.991158 5.815415 7.129456 5.898273 6.153519 37 H 6.805540 6.030339 6.015017 4.482980 4.774041 38 H 6.048446 5.328746 4.478211 3.129677 3.076265 39 H 6.288211 5.158985 4.937025 3.241037 4.013312 40 H 8.381816 9.244914 8.561549 8.590328 7.309522 41 H 8.833876 9.390935 8.286500 8.145235 6.801467 42 H 8.834223 9.493682 9.061492 8.746175 7.647741 31 32 33 34 35 31 H 0.000000 32 H 1.748026 0.000000 33 H 1.748293 1.758079 0.000000 34 H 2.948993 4.209033 3.513653 0.000000 35 H 3.424572 4.238427 3.043684 1.750970 0.000000 36 H 4.175657 4.922933 4.261636 1.750898 1.752489 37 H 3.763254 4.217593 4.704633 3.001883 4.080809 38 H 4.160887 3.845855 4.732861 4.234466 4.787882 39 H 2.944941 3.012714 4.058512 3.713087 4.645591 40 H 9.989688 9.589269 9.481045 8.576101 7.923774 41 H 9.667258 9.312672 9.453391 8.277891 7.978597 42 H 9.559375 9.453039 9.279427 7.741122 7.321073 36 37 38 39 40 36 H 0.000000 37 H 3.059716 0.000000 38 H 3.987709 1.760732 0.000000 39 H 4.217742 1.743596 1.744237 0.000000 40 H 6.895661 7.721234 7.128207 8.742713 0.000000 41 H 6.694436 6.888860 6.291360 7.963610 1.762412 42 H 6.037125 6.946696 6.725490 8.238151 1.763846 41 42 41 H 0.000000 42 H 1.774815 0.000000 Interatomic angles: C1-C2-N3=121.2926 C2-N3-C4=119.3708 N3-C4-C5=121.6142 C2-C1-C6=121.3093 C1-C6-C7=120.6219 C6-C7-Si8=113.9601 C7-Si8-C9=114.3641 C7-Si8-C10=107.0669 C9-Si8-C10=106.3517 C7-Si8-C11=111.4056 C9-Si8-C11=105.8161 C10-Si8-C11=111.8124 C6-C7-Si12=115.5024 Si8-C7-Si12=117.4299 C7-Si12-C13=110.5981 C7-Si12-C14=107.6762 C13-Si12-C14=106.6983 C7-Si12-C15=112.6896 C13-Si12-C15=109.2754 C14-Si12-C15=109.7153 C2-N3-C16=121.0371 C4-N3-C16=119.5913 C2-C1-H17=118.295 C6-C1-H17=120.3735 C1-C2-H18=121.7924 N3-C2-H18=116.9141 N3-C4-H19=116.7078 C5-C4-H19=121.678 C4-C5-H20=117.6555 C6-C7-H21=106.2255 Si8-C7-H21=102.4037 Si12-C7-H21= 98.1734 Si8-C9-H22=106.6504 Si8-C9-H23=114.0853 H22-C9-H23=106.8775 Si8-C9-H24=113.5768 H22-C9-H24=106.3663 H23-C9-H24=108.7631 Si8-C10-H25=109.2059 Si8-C10-H26=111.0689 H25-C10-H26=107.0129 Si8-C10-H27=114.2531 H25-C10-H27=107.261 H26-C10-H27=107.7291 Si8-C11-H28=108.6574 Si8-C11-H29=114.3554 H28-C11-H29=107.089 Si8-C11-H30=111.5621 H28-C11-H30=106.9959 H29-C11-H30=107.844 Si12-C13-H31=107.9748 Si12-C13-H32=114.311 H31-C13-H32=107.0594 Si12-C13-H33=112.1199 H31-C13-H33=106.9115 H32-C13-H33=108.0966 Si12-C14-H34=109.9219 Si12-C14-H35=110.6357 H34-C14-H35=107.0912 Si12-C14-H36=114.3604 H34-C14-H36=107.1753 H35-C14-H36=107.3416 Si12-C15-H37=110.6623 Si12-C15-H38=114.1813 H37-C15-H38=108.1467 Si12-C15-H39=110.1479 H37-C15-H39=106.5545 H38-C15-H39=106.799 N3-C16-H40=108.7914 N3-C16-H41=109.0277 H40-C16-H41=109.6034 N3-C16-H42=109.0406 H40-C16-H42=109.7225 H41-C16-H42=110.6229 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.736231 0.923510 -0.874228 2 6 0 -3.087182 0.886743 -0.696842 3 7 0 -3.671236 -0.090276 0.018700 4 6 0 -2.909444 -1.052218 0.564795 5 6 0 -1.553049 -1.063610 0.412355 6 6 0 -0.901727 -0.069739 -0.334774 7 6 0 0.606271 0.012301 -0.500918 8 14 0 1.389185 1.705104 0.129627 9 6 0 0.209278 3.180776 0.067940 10 6 0 2.814544 2.118194 -1.025725 11 6 0 1.955044 1.575402 1.919468 12 14 0 1.579591 -1.621583 -0.114420 13 6 0 3.427596 -1.363127 -0.352603 14 6 0 1.045823 -2.919700 -1.378269 15 6 0 1.258780 -2.266454 1.639138 16 6 0 -5.154154 -0.125400 0.209176 17 1 0 -1.324897 1.713581 -1.459171 18 1 0 -3.730075 1.632036 -1.112790 19 1 0 -3.418099 -1.808217 1.125012 20 1 0 -1.010531 -1.853461 0.875448 21 1 0 0.793607 0.053748 -1.579587 22 1 0 0.746160 4.027674 0.493481 23 1 0 -0.693327 3.051344 0.657383 24 1 0 -0.070896 3.471539 -0.941291 25 1 0 3.260714 3.063060 -0.720400 26 1 0 2.464524 2.246993 -2.048647 27 1 0 3.605776 1.378345 -1.038489 28 1 0 2.425645 2.514644 2.204871 29 1 0 2.677212 0.788218 2.104119 30 1 0 1.115545 1.422520 2.594059 31 1 0 3.920458 -2.326209 -0.227908 32 1 0 3.878449 -0.680379 0.359522 33 1 0 3.666279 -1.013015 -1.353715 34 1 0 1.592848 -3.846137 -1.212089 35 1 0 1.276846 -2.588742 -2.388947 36 1 0 -0.013274 -3.162996 -1.351142 37 1 0 0.763372 -3.235174 1.607485 38 1 0 0.661548 -1.601153 2.255392 39 1 0 2.200289 -2.417038 2.160700 40 1 0 -5.583997 0.749287 -0.250587 41 1 0 -5.373285 -0.123724 1.265838 42 1 0 -5.548398 -1.014177 -0.259415 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5463730 0.3047911 0.2308168 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1417.3317144246 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.66284482 A.U. after 12 cycles Convg = 0.6173D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000560829 -0.009991922 -0.000119269 2 6 0.000036919 0.000350452 -0.000294074 3 7 0.000080722 0.000048530 0.000262298 4 6 -0.000146273 -0.000013798 -0.000205259 5 6 0.000284393 -0.001289514 0.000422808 6 6 -0.000480155 0.011580074 -0.000956989 7 6 0.001283447 -0.006350073 0.000399372 8 14 0.005370469 0.000120381 -0.001917288 9 6 0.000308419 -0.000835174 0.000325160 10 6 -0.000249828 0.000015368 0.000280989 11 6 -0.000196406 -0.000640577 0.000559095 12 14 0.001681354 0.003170521 -0.001424132 13 6 -0.000767219 -0.001125019 0.000483760 14 6 -0.001594490 0.000665658 0.001124462 15 6 0.000411518 0.000585770 -0.001126873 16 6 -0.000067533 -0.000009239 -0.000062728 17 1 -0.000000977 -0.000002713 -0.000087969 18 1 -0.000006721 -0.000114328 -0.000001823 19 1 0.000001396 0.000047261 -0.000002878 20 1 -0.000284890 -0.000309152 0.000104089 21 1 -0.007916097 0.001530217 0.003171900 22 1 0.000209672 0.000017346 -0.000114650 23 1 0.000059257 -0.000018280 0.000038922 24 1 0.000047755 0.000019590 0.000108759 25 1 -0.000002673 -0.000047375 0.000012736 26 1 -0.000034741 -0.000051209 -0.000143827 27 1 0.000587248 0.000159990 -0.000096895 28 1 0.000343263 0.000324337 -0.000018034 29 1 0.001139303 -0.001316105 -0.000561499 30 1 0.000475119 -0.000116289 0.000376402 31 1 -0.000025244 0.000053388 -0.000063550 32 1 -0.000368931 0.001055995 0.000492566 33 1 0.000145584 0.000030971 -0.000331537 34 1 -0.000131650 0.000471505 -0.000078436 35 1 0.000123952 -0.000416327 -0.000120762 36 1 -0.000017298 0.000860825 0.000723568 37 1 0.000437241 0.000431750 0.000481148 38 1 -0.000147662 0.001117822 -0.001094714 39 1 -0.000031400 -0.000009572 -0.000579345 40 1 -0.000006977 -0.000007948 0.000010285 41 1 0.000010880 -0.000001960 0.000013723 42 1 0.000000082 0.000008821 0.000010489 ------------------------------------------------------------------- Cartesian Forces: Max 0.011580074 RMS 0.001833684 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000257( 1) 3 N 2 0.000178( 2) 1 0.002064( 42) 4 C 3 -0.000276( 3) 2 0.000513( 43) 1 -0.007601( 82) 0 5 C 4 -0.000520( 4) 3 0.000006( 44) 2 -0.003473( 83) 0 6 C 1 0.000414( 5) 2 0.002498( 45) 3 -0.007418( 84) 0 7 C 6 -0.000929( 6) 1 -0.002140( 46) 2 -0.003023( 85) 0 8 Si 7 -0.005480( 7) 6 0.012562( 47) 1 0.028068( 86) 0 9 C 8 -0.000524( 8) 7 -0.003059( 48) 6 0.000400( 87) 0 10 C 8 -0.000202( 9) 7 -0.000373( 49) 6 -0.002011( 88) 0 11 C 8 -0.000361( 10) 7 -0.011292( 50) 6 0.003034( 89) 0 12 Si 7 -0.001301( 11) 6 0.011762( 51) 1 -0.024240( 90) 0 13 C 12 -0.000484( 12) 7 -0.004247( 52) 6 0.000722( 91) 0 14 C 12 -0.001466( 13) 7 -0.007315( 53) 6 -0.005407( 92) 0 15 C 12 0.001025( 14) 7 0.002700( 54) 6 -0.013918( 93) 0 16 C 3 -0.000028( 15) 2 -0.000181( 55) 1 0.000032( 94) 0 17 H 1 0.000043( 16) 2 0.000155( 56) 3 -0.000005( 95) 0 18 H 2 0.000004( 17) 1 -0.000010( 57) 6 0.000196( 96) 0 19 H 4 0.000000( 18) 3 0.000006( 58) 2 -0.000085( 97) 0 20 H 5 -0.000302( 19) 4 0.000059( 59) 3 0.000551( 98) 0 21 H 7 0.002220( 20) 6 -0.007877( 60) 1 0.014831( 99) 0 22 H 9 -0.000015( 21) 8 -0.000452( 61) 7 -0.000187( 100) 0 23 H 9 0.000048( 22) 8 -0.000103( 62) 7 -0.000043( 101) 0 24 H 9 -0.000035( 23) 8 0.000113( 63) 7 0.000191( 102) 0 25 H 10 -0.000039( 24) 8 0.000040( 64) 7 -0.000044( 103) 0 26 H 10 0.000033( 25) 8 0.000310( 65) 7 -0.000055( 104) 0 27 H 10 0.000389( 26) 8 -0.000878( 66) 7 -0.000394( 105) 0 28 H 11 0.000061( 27) 8 0.000962( 67) 7 0.000057( 106) 0 29 H 11 0.001473( 28) 8 -0.001909( 68) 7 -0.001037( 107) 0 30 H 11 0.000459( 29) 8 -0.000083( 69) 7 0.000786( 108) 0 31 H 13 -0.000014( 30) 12 0.000158( 70) 7 -0.000074( 109) 0 32 H 13 0.000861( 31) 12 -0.001673( 71) 7 -0.000550( 110) 0 33 H 13 -0.000012( 32) 12 0.000715( 72) 7 -0.000196( 111) 0 34 H 14 -0.000214( 33) 12 -0.000920( 73) 7 -0.000004( 112) 0 35 H 14 0.000192( 34) 12 0.000723( 74) 7 0.000398( 113) 0 36 H 14 0.000536( 35) 12 -0.002025( 75) 7 -0.000141( 114) 0 37 H 15 0.000285( 36) 12 0.001369( 76) 7 -0.000561( 115) 0 38 H 15 0.000224( 37) 12 0.000223( 77) 7 -0.002905( 116) 0 39 H 15 0.000441( 38) 12 -0.000774( 78) 7 -0.000040( 117) 0 40 H 16 0.000009( 39) 3 0.000016( 79) 2 0.000016( 118) 0 41 H 16 0.000009( 40) 3 0.000024( 80) 2 -0.000020( 119) 0 42 H 16 -0.000004( 41) 3 0.000025( 81) 2 0.000008( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.028068355 RMS 0.004681862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 3 out of a maximum of 130 on scan point 9 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 2 3 Maximum step size ( 0.071) exceeded in linear search. -- Step size scaled by 0.500 Quartic linear search produced a step of 1.00000. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57578 0.00026 -0.00028 0.00000 -0.00028 2.57550 r2 2.54074 0.00018 0.00054 0.00000 0.00054 2.54128 r3 2.53806 -0.00028 -0.00023 0.00000 -0.00023 2.53783 r4 2.57944 -0.00052 0.00055 0.00000 0.00055 2.58000 r5 2.65501 0.00041 0.00034 0.00000 0.00034 2.65535 r6 2.87114 -0.00093 0.00042 0.00000 0.00042 2.87156 r7 3.72047 -0.00548 -0.00189 0.00000 -0.00189 3.71858 r8 3.57233 -0.00052 0.00004 0.00000 0.00004 3.57237 r9 3.55406 -0.00020 0.00000 0.00000 0.00000 3.55406 r10 3.55577 -0.00036 -0.00094 0.00000 -0.00094 3.55483 r11 3.66739 -0.00130 -0.00072 0.00000 -0.00072 3.66667 r12 3.55482 -0.00048 0.00003 0.00000 0.00003 3.55485 r13 3.56920 -0.00147 -0.00113 0.00000 -0.00113 3.56807 r14 3.58239 0.00102 0.00108 0.00000 0.00108 3.58347 r15 2.82611 -0.00003 0.00011 0.00000 0.00011 2.82622 r16 2.01375 0.00004 0.00077 0.00000 0.00077 2.01452 r17 2.01925 0.00000 -0.00004 0.00000 -0.00004 2.01922 r18 2.02131 0.00000 0.00003 0.00000 0.00003 2.02134 r19 2.01116 -0.00030 -0.00007 0.00000 -0.00007 2.01109 r20 2.07038 0.00222 0.00071 0.00000 0.00071 2.07109 r21 2.05847 -0.00002 -0.00007 0.00000 -0.00007 2.05840 r22 2.05180 0.00005 -0.00008 0.00000 -0.00008 2.05173 r23 2.05415 -0.00003 0.00000 0.00000 0.00000 2.05415 r24 2.05717 -0.00004 0.00005 0.00000 0.00005 2.05722 r25 2.05752 0.00003 -0.00003 0.00000 -0.00003 2.05749 r26 2.04718 0.00039 -0.00008 0.00000 -0.00008 2.04710 r27 2.05720 0.00006 -0.00009 0.00000 -0.00009 2.05710 r28 2.04866 0.00147 0.00041 0.00000 0.00041 2.04907 r29 2.05555 0.00046 -0.00001 0.00000 -0.00001 2.05555 r30 2.05797 -0.00001 -0.00010 0.00000 -0.00010 2.05788 r31 2.04975 0.00086 0.00045 0.00000 0.00045 2.05021 r32 2.05431 -0.00001 -0.00009 0.00000 -0.00009 2.05422 r33 2.05723 -0.00021 -0.00015 0.00000 -0.00015 2.05708 r34 2.05657 0.00019 -0.00010 0.00000 -0.00010 2.05647 r35 2.05417 0.00054 0.00037 0.00000 0.00037 2.05454 r36 2.05698 0.00029 0.00007 0.00000 0.00007 2.05705 r37 2.05197 0.00022 0.00040 0.00000 0.00040 2.05237 r38 2.05376 0.00044 -0.00048 0.00000 -0.00048 2.05328 r39 2.03637 0.00001 -0.00001 0.00000 -0.00001 2.03636 r40 2.03929 0.00001 -0.00001 0.00000 -0.00001 2.03928 r41 2.03962 0.00000 0.00000 0.00000 0.00000 2.03962 a1 2.11696 0.00206 -0.00054 0.00000 -0.00054 2.11641 a2 2.08341 0.00051 0.00041 0.00000 0.00041 2.08382 a3 2.12257 0.00001 0.00022 0.00000 0.00022 2.12279 a4 2.11725 0.00250 -0.00037 0.00000 -0.00037 2.11688 a5 2.10525 -0.00214 -0.00345 0.00000 -0.00345 2.10180 a6 1.98898 0.01256 -0.00443 0.00000 -0.00443 1.98454 a7 1.99603 -0.00306 -0.00631 0.00000 -0.00631 1.98972 a8 1.86867 -0.00037 0.00206 0.00000 0.00206 1.87073 a9 1.94439 -0.01129 -0.00054 0.00000 -0.00054 1.94385 a10 2.01590 0.01176 0.00001 0.00000 0.00001 2.01591 a11 1.93030 -0.00425 -0.00373 0.00000 -0.00373 1.92657 a12 1.87930 -0.00731 -0.00474 0.00000 -0.00474 1.87456 a13 1.96681 0.00270 0.00962 0.00000 0.00962 1.97643 a14 2.11250 -0.00018 -0.00012 0.00000 -0.00012 2.11237 a15 2.06464 0.00016 0.00083 0.00000 0.00083 2.06547 a16 2.12568 -0.00001 0.00054 0.00000 0.00054 2.12622 a17 2.03694 0.00001 -0.00014 0.00000 -0.00014 2.03680 a18 2.05348 0.00006 0.00091 0.00000 0.00091 2.05439 a19 1.85399 -0.00788 -0.00323 0.00000 -0.00323 1.85076 a20 1.86140 -0.00045 0.00117 0.00000 0.00117 1.86257 a21 1.99116 -0.00010 0.00084 0.00000 0.00084 1.99201 a22 1.98229 0.00011 -0.00160 0.00000 -0.00160 1.98069 a23 1.90600 0.00004 -0.00084 0.00000 -0.00084 1.90516 a24 1.93852 0.00031 0.00083 0.00000 0.00083 1.93935 a25 1.99409 -0.00088 -0.00003 0.00000 -0.00003 1.99406 a26 1.89643 0.00096 0.00167 0.00000 0.00167 1.89810 a27 1.99588 -0.00191 -0.00347 0.00000 -0.00347 1.99241 a28 1.94713 -0.00008 0.00066 0.00000 0.00066 1.94779 a29 1.88452 0.00016 0.00134 0.00000 0.00134 1.88586 a30 1.99510 -0.00167 -0.00359 0.00000 -0.00359 1.99151 a31 1.95686 0.00072 0.00200 0.00000 0.00200 1.95886 a32 1.91850 -0.00092 0.00083 0.00000 0.00083 1.91933 a33 1.93096 0.00072 0.00109 0.00000 0.00109 1.93205 a34 1.99597 -0.00202 -0.00336 0.00000 -0.00336 1.99261 a35 1.93142 0.00137 -0.00324 0.00000 -0.00324 1.92818 a36 1.99284 0.00022 0.00132 0.00000 0.00132 1.99416 a37 1.92244 -0.00077 0.00216 0.00000 0.00216 1.92460 a38 1.89877 0.00002 0.00000 0.00000 0.00000 1.89877 a39 1.90289 0.00002 -0.00004 0.00000 -0.00004 1.90285 a40 1.90312 0.00003 0.00002 0.00000 0.00002 1.90314 d1 -0.00500 -0.00760 0.00137 0.00000 0.00137 -0.00363 d2 0.00053 -0.00347 -0.00072 0.00000 -0.00072 -0.00019 d3 0.01815 -0.00742 0.00063 0.00000 0.00063 0.01878 d4 3.17885 -0.00302 -0.00024 0.00000 -0.00024 3.17861 d6 5.81088 0.00040 0.00152 0.00000 0.00152 5.81240 d7 3.75947 -0.00201 0.00324 0.00000 0.00324 3.76271 d8 1.62080 0.00303 0.00351 0.00000 0.00351 1.62431 d10 3.14791 0.00072 -0.00473 0.00000 -0.00473 3.14318 d11 1.11936 -0.00541 -0.00795 0.00000 -0.00795 1.11141 d12 5.28840 -0.01392 -0.00997 0.00000 -0.00997 5.27843 d13 3.14208 0.00003 0.00050 0.00000 0.00050 3.14258 d14 3.12991 0.00000 0.00119 0.00000 0.00119 3.13110 d15 3.15366 0.00020 0.00012 0.00000 0.00012 3.15378 d16 3.14175 -0.00009 -0.00051 0.00000 -0.00051 3.14123 d17 3.13727 0.00055 -0.00101 0.00000 -0.00101 3.13626 d18 5.28189 0.01483 0.04435 0.00000 0.04435 5.32624 d19 3.08594 -0.00019 -0.00492 0.00000 -0.00492 3.08103 d20 1.03081 -0.00004 -0.00688 0.00000 -0.00688 1.02394 d21 5.12509 0.00019 -0.00514 0.00000 -0.00514 5.11994 d22 3.12041 -0.00004 -0.00689 0.00000 -0.00689 3.11351 d23 1.06459 -0.00005 -0.00686 0.00000 -0.00686 1.05772 d24 5.21662 -0.00039 -0.00793 0.00000 -0.00793 5.20869 d25 3.09071 0.00006 -0.00223 0.00000 -0.00223 3.08848 d26 1.00403 -0.00104 -0.00106 0.00000 -0.00106 1.00296 d27 5.14532 0.00079 0.00000 0.00000 0.00000 5.14532 d28 3.24367 -0.00007 0.00119 0.00000 0.00119 3.24485 d29 1.16652 -0.00055 0.00279 0.00000 0.00279 1.16931 d30 5.29470 -0.00020 0.00366 0.00000 0.00366 5.29836 d31 3.11343 0.00000 -0.01034 0.00000 -0.01034 3.10309 d32 1.05276 0.00040 -0.01240 0.00000 -0.01240 1.04036 d33 5.21813 -0.00014 -0.01211 0.00000 -0.01211 5.20602 d34 2.02544 -0.00056 -0.01026 0.00000 -0.01026 2.01518 d35 -0.10894 -0.00290 -0.01175 0.00000 -0.01175 -0.12069 d36 4.07730 -0.00004 -0.01234 0.00000 -0.01234 4.06496 d37 -0.05974 0.00002 0.00206 0.00000 0.00206 -0.05767 d38 4.13801 -0.00002 0.00212 0.00000 0.00212 4.14013 d39 2.02835 0.00001 0.00203 0.00000 0.00203 2.03038 d5 7.23614 0.02807 0.03822 0.00000 0.03822 7.27436 d9 3.40339 -0.02424 0.00000 0.00000 0.00000 3.40339 Item Value Threshold Converged? Maximum Force 0.028068 0.002500 NO RMS Force 0.004143 0.001667 NO Maximum Displacement 0.044347 0.010000 NO RMS Displacement 0.006482 0.006667 YES Predicted change in Energy=-1.820659D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.362895( 1) 3 3 N 2 1.344787( 2) 1 121.261( 42) 4 4 C 3 1.342963( 3) 2 119.394( 43) 1 -0.208( 82) 0 5 5 C 4 1.365275( 4) 3 121.627( 44) 2 -0.011( 83) 0 6 6 C 1 1.405151( 5) 2 121.288( 45) 3 1.076( 84) 0 7 7 C 6 1.519563( 6) 1 120.424( 46) 2 182.121( 85) 0 8 8 Si 7 1.967789( 7) 6 113.706( 47) 1 416.790( 86) 0 9 9 C 8 1.890419( 8) 7 114.003( 48) 6 333.026( 87) 0 10 10 C 8 1.880725( 9) 7 107.185( 49) 6 215.587( 88) 0 11 11 C 8 1.881138( 10) 7 111.375( 50) 6 93.066( 89) 0 12 12 Si 7 1.940318( 11) 6 115.503( 51) 1 195.000( 90) 0 13 13 C 12 1.881147( 12) 7 110.384( 52) 6 180.091( 91) 0 14 14 C 12 1.888140( 13) 7 107.405( 53) 6 63.679( 92) 0 15 15 C 12 1.896292( 14) 7 113.241( 54) 6 302.432( 93) 0 16 16 C 3 1.495571( 15) 2 121.030( 55) 1 180.057( 94) 0 17 17 H 1 1.066038( 16) 2 118.343( 56) 3 179.399( 95) 0 18 18 H 2 1.068523( 17) 1 121.824( 57) 6 180.698( 96) 0 19 19 H 4 1.069648( 18) 3 116.700( 58) 2 179.979( 97) 0 20 20 H 5 1.064222( 19) 4 117.708( 59) 3 179.695( 98) 0 21 21 H 7 1.095974( 20) 6 106.041( 60) 1 305.171( 99) 0 22 22 H 9 1.089259( 21) 8 106.717( 61) 7 176.530(100) 0 23 23 H 9 1.085727( 22) 8 114.134( 62) 7 58.667(101) 0 24 24 H 9 1.087011( 23) 8 113.485( 63) 7 293.351(102) 0 25 25 H 10 1.088635( 24) 8 109.158( 64) 7 178.391(103) 0 26 26 H 10 1.088776( 25) 8 111.117( 65) 7 60.603(104) 0 27 27 H 10 1.083278( 26) 8 114.251( 66) 7 298.436(105) 0 28 28 H 11 1.088572( 27) 8 108.753( 67) 7 176.957(106) 0 29 29 H 11 1.084322( 28) 8 114.157( 68) 7 57.465(107) 0 30 30 H 11 1.087749( 29) 8 111.600( 69) 7 294.805(108) 0 31 31 H 13 1.088981( 30) 12 108.052( 70) 7 185.916(109) 0 32 32 H 13 1.084922( 31) 12 114.105( 71) 7 66.996(110) 0 33 33 H 13 1.087046( 32) 12 112.235( 72) 7 303.574(111) 0 34 34 H 14 1.088558( 33) 12 109.970( 73) 7 177.794(112) 0 35 35 H 14 1.088235( 34) 12 110.698( 74) 7 59.608(113) 0 36 36 H 14 1.087216( 35) 12 114.168( 75) 7 298.283(114) 0 37 37 H 15 1.088546( 36) 12 110.476( 76) 7 115.461(115) 0 38 38 H 15 1.086069( 37) 12 114.257( 77) 7 -6.915(116) 0 39 39 H 15 1.086551( 38) 12 110.271( 78) 7 232.905(117) 0 40 40 H 16 1.077597( 39) 3 108.791( 79) 2 -3.305(118) 0 41 41 H 16 1.079139( 40) 3 109.025( 80) 2 237.212(119) 0 42 42 H 16 1.079318( 41) 3 109.042( 81) 2 116.332(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.362895 3 7 0 1.149535 0.000000 2.060762 4 6 0 2.320178 -0.004242 1.402639 5 6 0 2.374547 -0.008790 0.038454 6 6 0 1.200585 -0.022555 -0.729752 7 6 0 1.179064 0.026348 -2.248375 8 14 0 0.239111 1.594460 -2.976184 9 6 0 -1.098351 2.287784 -1.834176 10 6 0 -0.638320 1.038185 -4.543921 11 6 0 1.428551 3.013309 -3.309015 12 14 0 2.840211 -0.462932 -3.123607 13 6 0 2.654169 -0.350491 -4.992151 14 6 0 3.185645 -2.272219 -2.708604 15 6 0 4.311400 0.607177 -2.588450 16 6 0 1.143500 -0.001270 3.556320 17 1 0 -0.938195 -0.009841 -0.506093 18 1 0 -0.907878 0.005986 1.926333 19 1 0 3.207419 -0.003716 2.000092 20 1 0 3.335688 -0.006978 -0.418462 21 1 0 0.535844 -0.801101 -2.568929 22 1 0 -1.493808 3.179032 -2.319742 23 1 0 -0.733665 2.595044 -0.858780 24 1 0 -1.940948 1.615170 -1.695565 25 1 0 -1.194018 1.877165 -4.959177 26 1 0 -1.360586 0.251730 -4.331191 27 1 0 0.024734 0.676377 -5.320416 28 1 0 0.875215 3.835552 -3.759266 29 1 0 2.237326 2.764563 -3.987073 30 1 0 1.868363 3.391373 -2.388781 31 1 0 3.567642 -0.732138 -5.445793 32 1 0 2.512467 0.659046 -5.363379 33 1 0 1.836700 -0.964305 -5.361807 34 1 0 4.092151 -2.602712 -3.212570 35 1 0 2.374711 -2.908488 -3.057605 36 1 0 3.318765 -2.467927 -1.647465 37 1 0 5.052997 0.002742 -2.069193 38 1 0 4.045406 1.443703 -1.948905 39 1 0 4.809164 1.025336 -3.459063 40 1 0 0.123616 0.056719 3.899377 41 1 0 1.694105 0.856363 3.911061 42 1 0 1.595107 -0.915732 3.909506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362895 0.000000 3 N 2.359698 1.344787 0.000000 4 C 2.711206 2.320522 1.342963 0.000000 5 C 2.374875 2.718951 2.364416 1.365275 0.000000 6 C 1.405151 2.412692 2.791072 2.408509 1.403039 7 C 2.538912 3.798968 4.309319 3.825307 2.580698 8 Si 3.384841 4.628939 5.361157 5.104976 4.027225 9 C 3.131219 4.081861 5.045542 5.236095 4.565306 10 C 4.704519 6.031232 6.920701 6.723165 5.583162 11 C 4.697911 5.739994 6.163797 5.665713 4.607987 12 Si 4.247119 5.330084 5.472693 4.579053 3.228268 13 C 5.664718 6.895946 7.220136 6.412860 5.049945 14 C 4.758976 5.646983 5.661765 4.774418 3.650661 15 C 5.065265 5.879622 5.655195 4.501953 3.321361 16 C 3.735640 2.473603 1.495571 2.454165 3.727052 17 H 1.066038 2.091273 3.308695 3.776279 3.357201 18 H 2.129563 1.068523 2.061810 3.270277 3.786637 19 H 3.779936 3.270103 2.058781 1.069648 2.131132 20 H 3.361841 3.781547 3.305430 2.085108 1.064222 21 H 2.743773 4.048226 4.738399 4.426306 3.287406 22 H 4.209384 5.089157 6.023481 6.207725 5.539627 23 H 2.830198 3.494046 4.336407 4.603940 4.152826 24 H 3.041545 3.966136 5.125413 5.511675 4.926213 25 H 5.435335 6.702091 7.635152 7.507461 6.424002 26 H 4.546842 5.859793 6.871764 6.818383 5.754380 27 H 5.363295 6.717496 7.496964 7.136650 5.891398 28 H 5.441465 6.458637 6.975632 6.593724 5.607998 29 H 5.342770 6.424219 6.738131 6.059880 4.890316 30 H 4.549557 5.391407 5.640617 5.109717 4.208183 31 H 6.551394 7.721550 7.920331 6.999073 5.658947 32 H 5.959251 7.210381 7.576926 6.801171 5.444707 33 H 5.749115 7.037398 7.516423 6.849321 5.510455 34 H 5.817251 6.667435 6.575798 5.584987 4.499750 35 H 4.842263 5.799947 6.013156 5.322724 4.241915 36 H 4.451854 5.115382 4.954510 4.045992 3.127495 37 H 5.460251 6.108356 5.682741 4.418366 3.408284 38 H 4.716760 5.423800 5.152454 4.038045 2.975080 39 H 6.012028 6.886991 6.701691 5.557987 4.385134 40 H 3.901748 2.540126 2.106236 3.326004 4.469642 41 H 4.347383 3.177498 2.110336 2.724847 4.025987 42 H 4.320552 3.141362 2.110675 2.764222 4.051557 6 7 8 9 10 6 C 0.000000 7 C 1.519563 0.000000 8 Si 2.930124 1.967789 0.000000 9 C 3.441297 3.236089 1.890419 0.000000 10 C 4.365161 3.097779 1.880725 3.019246 0.000000 11 C 3.990118 3.179488 1.881138 3.014427 3.114171 12 Si 2.934765 1.940318 3.319686 4.974066 4.046088 13 C 4.515362 3.137874 3.698576 5.569085 3.601363 14 C 3.594066 3.085707 4.868764 6.317505 5.380509 15 C 3.678110 3.203832 4.208160 5.714786 5.339416 16 C 4.286505 5.804870 6.785123 6.270815 8.358784 17 H 2.150480 2.742197 3.171936 2.658672 4.182385 18 H 3.391344 4.667325 5.279536 4.402761 6.557613 19 H 3.388183 4.707929 6.010685 6.204211 7.661552 20 H 2.157733 2.828554 4.323810 5.189497 5.822759 21 H 2.104896 1.095974 2.447983 3.570948 2.943167 22 H 4.476381 4.133855 2.438195 1.089259 3.203445 23 H 3.257268 3.491090 2.535914 1.085727 4.001646 24 H 3.672080 3.544634 2.528452 1.087011 3.184790 25 H 5.218342 4.050369 2.462934 3.153314 1.088635 26 H 4.427775 3.292224 2.489577 3.232548 1.088776 27 H 4.790129 3.345513 2.526709 4.001478 1.083278 28 H 4.916179 4.109155 2.457711 3.161727 3.275933 29 H 4.410556 3.411863 2.526639 3.998628 3.399970 30 H 3.853987 3.437767 2.495677 3.213548 4.057781 31 H 5.324239 4.062523 4.753015 6.628363 4.651616 32 H 4.863756 3.446959 3.426638 5.305287 3.277609 33 H 4.769431 3.332767 3.845877 5.624481 3.287039 34 H 4.602472 4.040755 5.702460 7.263486 6.116043 35 H 3.889227 3.270732 4.984372 6.368688 5.183023 36 H 3.362845 3.340781 5.268088 6.493270 6.028333 37 H 4.078703 3.878146 5.150698 6.566256 6.291860 38 H 3.424800 3.211619 3.945366 5.213815 5.369902 39 H 4.644250 3.954917 4.630600 6.255618 5.554472 40 H 4.753417 6.237767 7.046369 6.272518 8.534231 41 H 4.749021 6.236412 7.077848 6.546336 8.772684 42 H 4.740899 6.243405 7.453356 7.106835 8.959153 11 12 13 14 15 11 C 0.000000 12 Si 3.756516 0.000000 13 C 3.956039 1.881147 0.000000 14 C 5.602204 1.888140 3.031517 0.000000 15 C 3.823547 1.896292 3.072674 3.093975 0.000000 16 C 7.503451 6.907488 8.687948 6.969709 6.940029 17 H 4.753662 4.618769 5.757243 5.193792 5.681124 18 H 6.473929 6.306342 7.789780 6.590129 6.927161 19 H 6.360301 5.157325 7.022663 5.226700 4.758852 20 H 4.595063 2.787687 4.636929 3.224683 2.457244 21 H 3.986776 2.394187 3.249977 3.033997 4.029696 22 H 3.089710 5.717851 6.066714 7.194765 6.355084 23 H 3.294506 5.220464 6.102324 6.517138 5.691753 24 H 3.988927 5.405302 5.987187 6.513064 6.395714 25 H 3.300261 5.012023 4.446581 6.439248 6.127222 26 H 4.055915 4.428961 4.113125 5.447139 5.944318 27 H 3.387874 3.748454 2.841855 5.050459 5.083693 28 H 1.088572 4.768882 4.712499 6.614140 4.858044 29 H 1.084322 3.394962 3.299621 5.282326 3.303369 30 H 1.087749 4.042292 4.625643 5.823555 3.709454 31 H 4.813513 2.448301 1.088981 3.163855 3.242122 32 H 3.307241 2.526427 1.084922 4.011647 3.307429 33 H 4.494659 2.503588 1.087046 3.251119 4.035494 34 H 6.216411 2.480711 3.210483 1.088558 3.277344 35 H 6.002176 2.490340 3.219304 1.088235 4.041135 36 H 6.031386 2.535353 4.013994 1.087216 3.365567 37 H 4.872092 2.495007 3.797740 3.011859 1.088546 38 H 3.340883 2.543162 3.796843 3.889011 1.086069 39 H 3.924678 2.490832 2.981151 3.751382 1.086551 40 H 7.899696 7.547994 9.253582 7.646266 7.741604 41 H 7.540055 7.248492 9.035785 7.472127 7.011132 42 H 8.220228 7.156814 8.982239 6.940407 7.205618 16 17 18 19 20 16 C 0.000000 17 H 4.564727 0.000000 18 H 2.620127 2.432666 0.000000 19 H 2.584882 4.844287 4.115970 0.000000 20 H 4.539230 4.274783 4.848308 2.421955 0.000000 21 H 6.207065 2.655971 4.789896 5.352484 3.618600 22 H 7.183163 3.710383 5.332980 7.133890 6.090120 23 H 5.455063 2.636598 3.806629 5.518953 4.850158 24 H 6.301508 2.249671 4.095711 6.540975 5.666149 25 H 9.028079 4.843160 7.140968 8.446406 6.684783 26 H 8.279329 3.857228 6.278689 7.811342 6.118118 27 H 8.972586 4.957403 7.337204 8.011357 5.954708 28 H 8.265046 5.353377 7.083151 7.304065 5.655081 29 H 8.108581 5.467950 7.243647 6.667128 4.650035 30 H 6.883291 4.794741 6.147241 5.708056 4.193327 31 H 9.351400 6.724948 8.655828 7.490098 5.084656 32 H 9.048267 5.995641 8.078685 7.425828 5.057024 33 H 8.996719 5.673535 7.848003 7.549779 5.253580 34 H 7.828149 6.273147 7.629804 5.891466 3.888073 35 H 7.328834 5.087998 6.641476 5.891639 4.038232 36 H 6.155936 5.046447 6.062738 4.403340 2.750819 37 H 6.850590 6.191754 7.176090 4.468252 2.382049 38 H 6.388781 5.388022 6.451320 4.288569 2.224957 39 H 7.981642 6.543987 7.919983 5.781600 3.532995 40 H 1.077597 4.532112 2.226984 3.622261 5.381932 41 H 1.079139 5.214457 3.381213 2.584891 4.710087 42 H 1.079318 5.170664 3.323774 2.660298 4.752553 21 22 23 24 25 21 H 0.000000 22 H 4.474712 0.000000 23 H 4.008749 1.747361 0.000000 24 H 3.568702 1.742181 1.765757 0.000000 25 H 3.984824 2.958268 4.188142 3.358230 0.000000 26 H 2.794721 3.554261 4.235775 3.023625 1.750472 27 H 3.164626 4.192053 4.915552 4.229041 1.748641 28 H 4.799024 2.848775 3.541210 4.137600 3.091406 29 H 4.197634 4.107693 4.317608 4.902049 3.675130 30 H 4.402829 3.369577 3.121793 4.259847 4.275271 31 H 4.180060 7.119532 7.114216 7.065312 5.451483 32 H 3.721293 5.627104 5.880210 5.848072 3.922401 33 H 3.085292 6.124842 6.289117 5.862222 4.173885 34 H 4.038241 8.088798 7.472984 7.515991 7.145874 35 H 2.839246 7.250365 6.692212 6.398715 6.265324 36 H 3.372247 7.449897 6.532831 6.658722 7.086076 37 H 4.615253 7.280951 6.455275 7.187126 7.133769 38 H 4.211959 5.816509 5.035224 5.994166 6.058151 39 H 4.731751 6.757508 6.320475 7.001560 6.246131 40 H 6.537949 7.144392 5.460594 6.163974 9.139155 41 H 6.788153 7.374312 5.627473 6.724853 9.384264 42 H 6.565463 8.069202 6.362804 7.094080 9.707370 26 27 28 29 30 26 H 0.000000 27 H 1.754424 0.000000 28 H 4.262591 3.625038 0.000000 29 H 4.402013 3.321729 1.747645 0.000000 30 H 4.904735 4.400529 1.749820 1.756007 0.000000 31 H 5.147598 3.814686 5.563932 4.015535 5.407052 32 H 4.028878 2.488164 3.917137 2.530439 4.090075 33 H 3.572611 2.444743 5.150847 3.994352 5.273691 34 H 6.255517 5.633766 7.217950 5.731306 6.446155 35 H 5.055833 4.847057 6.944271 5.750330 6.355468 36 H 6.041129 5.850458 7.082690 5.832858 6.081498 37 H 6.805341 6.025583 5.916134 4.385649 4.661206 38 H 6.026677 5.302988 4.364455 3.027863 2.954052 39 H 6.278924 5.145598 4.843903 3.149294 3.923256 40 H 8.365592 9.241122 8.573173 8.602109 7.328369 41 H 8.810870 9.382929 8.269224 8.143515 6.792985 42 H 8.832223 9.496965 9.050028 8.735730 7.635067 31 32 33 34 35 31 H 0.000000 32 H 1.748022 0.000000 33 H 1.748461 1.758390 0.000000 34 H 2.959974 4.214315 3.520037 0.000000 35 H 3.444275 4.250044 3.062458 1.751317 0.000000 36 H 4.183564 4.923017 4.272439 1.750956 1.753234 37 H 3.761350 4.211494 4.703302 3.003153 4.077430 38 H 4.146175 3.824163 4.724911 4.239399 4.791869 39 H 2.928684 3.005895 4.051500 3.706427 4.643566 40 H 9.990787 9.584783 9.473472 8.567475 7.890468 41 H 9.673893 9.312566 9.450992 8.274173 7.949820 42 H 9.562752 9.450284 9.274587 7.733375 7.288313 36 37 38 39 40 36 H 0.000000 37 H 3.047888 0.000000 38 H 3.989953 1.762406 0.000000 39 H 4.207857 1.742667 1.743253 0.000000 40 H 6.881153 7.741158 7.176808 8.777198 0.000000 41 H 6.677397 6.911893 6.341356 8.003178 1.762385 42 H 6.021647 6.967456 6.774355 8.270049 1.763816 41 42 41 H 0.000000 42 H 1.774858 0.000000 Interatomic angles: C1-C2-N3=121.2614 C2-N3-C4=119.3942 N3-C4-C5=121.6269 C2-C1-C6=121.288 C1-C6-C7=120.4245 C6-C7-Si8=113.706 C7-Si8-C9=114.0027 C7-Si8-C10=107.1851 C9-Si8-C10=106.378 C7-Si8-C11=111.3747 C9-Si8-C11=106.1173 C10-Si8-C11=111.7523 C6-C7-Si12=115.5029 Si8-C7-Si12=116.299 C7-Si12-C13=110.3842 C7-Si12-C14=107.4045 C13-Si12-C14=107.0791 C7-Si12-C15=113.241 C13-Si12-C15=108.8638 C14-Si12-C15=109.6811 C2-N3-C16=121.0302 C4-N3-C16=119.5751 C2-C1-H17=118.3425 C6-C1-H17=120.348 C1-C2-H18=121.8236 N3-C2-H18=116.914 N3-C4-H19=116.6998 C5-C4-H19=121.6733 C4-C5-H20=117.7076 C6-C7-H21=106.0405 Si8-C7-H21=102.3055 Si12-C7-H21=100.3778 Si8-C9-H22=106.7172 Si8-C9-H23=114.1336 H22-C9-H23=106.9099 Si8-C9-H24=113.485 H22-C9-H24=106.3625 H23-C9-H24=108.7187 Si8-C10-H25=109.1575 Si8-C10-H26=111.1167 H25-C10-H26=107.0128 Si8-C10-H27=114.2513 H25-C10-H27=107.2426 H26-C10-H27=107.7484 Si8-C11-H28=108.7532 Si8-C11-H29=114.1566 H28-C11-H29=107.0839 Si8-C11-H30=111.6002 H28-C11-H30=107.0326 H29-C11-H30=107.8891 Si12-C13-H31=108.0518 Si12-C13-H32=114.1053 H31-C13-H32=107.0455 Si12-C13-H33=112.2345 H31-C13-H33=106.9334 H32-C13-H33=108.1105 Si12-C14-H34=109.9696 Si12-C14-H35=110.6981 H34-C14-H35=107.1317 Si12-C14-H36=114.168 H34-C14-H36=107.1723 H35-C14-H36=107.3979 Si12-C15-H37=110.4764 Si12-C15-H38=114.2569 H37-C15-H38=108.2788 Si12-C15-H39=110.2713 H37-C15-H39=106.4878 H38-C15-H39=106.7147 N3-C16-H40=108.7914 N3-C16-H41=109.0255 H40-C16-H41=109.6018 N3-C16-H42=109.0418 H40-C16-H42=109.7203 H41-C16-H42=110.6276 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.745642 0.906894 -0.899919 2 6 0 -3.095204 0.867746 -0.713823 3 7 0 -3.670407 -0.099627 0.022235 4 6 0 -2.901166 -1.047846 0.581430 5 6 0 -1.545288 -1.056039 0.421740 6 6 0 -0.904224 -0.074302 -0.348811 7 6 0 0.602094 0.014719 -0.528118 8 14 0 1.379411 1.697350 0.132733 9 6 0 0.180717 3.158972 0.110931 10 6 0 2.789706 2.150773 -1.025975 11 6 0 1.965785 1.529370 1.912235 12 14 0 1.588933 -1.605882 -0.122365 13 6 0 3.431304 -1.335283 -0.389126 14 6 0 1.038177 -2.926025 -1.354826 15 6 0 1.310543 -2.228273 1.647113 16 6 0 -5.152065 -0.138330 0.222041 17 1 0 -1.339990 1.689027 -1.500046 18 1 0 -3.744038 1.603128 -1.138050 19 1 0 -3.403318 -1.795881 1.158001 20 1 0 -0.995813 -1.833962 0.896588 21 1 0 0.774835 0.085896 -1.608050 22 1 0 0.707701 4.003012 0.554065 23 1 0 -0.718733 3.004242 0.699022 24 1 0 -0.106363 3.468861 -0.890641 25 1 0 3.225876 3.095278 -0.705365 26 1 0 2.430370 2.294966 -2.043580 27 1 0 3.590500 1.421974 -1.058701 28 1 0 2.435231 2.463465 2.215677 29 1 0 2.694702 0.741616 2.066766 30 1 0 1.135362 1.354367 2.592653 31 1 0 3.935723 -2.290949 -0.254427 32 1 0 3.882056 -0.636728 0.307938 33 1 0 3.655726 -0.998239 -1.397940 34 1 0 1.596662 -3.845564 -1.188991 35 1 0 1.240637 -2.607663 -2.375566 36 1 0 -0.018057 -3.176924 -1.296002 37 1 0 0.812759 -3.196276 1.636402 38 1 0 0.731188 -1.554198 2.271226 39 1 0 2.263157 -2.376909 2.148139 40 1 0 -5.588942 0.725104 -0.252126 41 1 0 -5.365077 -0.117090 1.279734 42 1 0 -5.544547 -1.037972 -0.226881 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5506281 0.3044373 0.2317181 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1418.7402613250 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.66465912 A.U. after 12 cycles Convg = 0.5903D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000695176 -0.010129528 0.000160276 2 6 0.000036327 0.000373799 -0.000541699 3 7 0.000086734 0.000016636 0.000401917 4 6 0.000033811 0.000052107 -0.000503308 5 6 0.000317703 -0.001252923 0.000750540 6 6 -0.001094751 0.012178655 -0.001984947 7 6 0.001504118 -0.004291389 0.002024354 8 14 0.003854445 0.000145125 -0.001178132 9 6 0.000334113 -0.000671968 0.000084583 10 6 -0.000161515 0.000038340 0.000308535 11 6 -0.000040145 -0.000637345 0.000406972 12 14 0.000611510 0.000979911 -0.002245558 13 6 -0.000850307 -0.001121905 0.000389689 14 6 -0.000938999 0.000586566 0.000875363 15 6 -0.000370415 0.000412258 0.000046548 16 6 -0.000075340 -0.000020500 -0.000105311 17 1 0.000010240 0.000077469 -0.000128141 18 1 -0.000009578 -0.000109801 -0.000005262 19 1 0.000002396 0.000088240 -0.000020179 20 1 0.000094193 -0.000246794 -0.000137129 21 1 -0.005076062 0.001650953 0.001966017 22 1 0.000148007 0.000090776 -0.000043295 23 1 0.000125448 -0.000035610 0.000054788 24 1 0.000122879 -0.000052298 0.000138186 25 1 -0.000021887 -0.000039900 0.000014494 26 1 0.000008560 -0.000042628 -0.000128560 27 1 0.000637032 -0.000015492 -0.000152001 28 1 0.000276393 0.000267751 0.000040492 29 1 0.000958748 -0.000976502 -0.000374805 30 1 0.000457433 -0.000095292 0.000284016 31 1 -0.000011166 0.000025924 -0.000043661 32 1 -0.000308138 0.000763776 0.000347316 33 1 0.000021614 0.000057325 -0.000310044 34 1 -0.000079882 0.000276484 -0.000054525 35 1 0.000110986 -0.000318547 -0.000080558 36 1 -0.000069267 0.000725019 0.000558261 37 1 0.000358781 0.000641921 0.000734693 38 1 0.000003543 0.000749061 -0.000673831 39 1 -0.000313430 -0.000135989 -0.000932667 40 1 -0.000011903 -0.000013375 0.000009881 41 1 0.000017415 -0.000002180 0.000028540 42 1 -0.000004467 0.000011873 0.000018151 ------------------------------------------------------------------- Cartesian Forces: Max 0.012178655 RMS 0.001674578 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000104( 1) 3 N 2 0.000624( 2) 1 0.002268( 42) 4 C 3 0.000351( 3) 2 0.001677( 43) 1 -0.006816( 82) 0 5 C 4 -0.000592( 4) 3 0.000962( 44) 2 -0.003264( 83) 0 6 C 1 -0.000047( 5) 2 0.001287( 45) 3 -0.006562( 84) 0 7 C 6 -0.002107( 6) 1 -0.000555( 46) 2 -0.002516( 85) 0 8 Si 7 -0.004612( 7) 6 0.008900( 47) 1 0.024016( 86) 0 9 C 8 -0.000621( 8) 7 -0.002857( 48) 6 0.000932( 87) 0 10 C 8 -0.000233( 9) 7 -0.001084( 49) 6 -0.002193( 88) 0 11 C 8 -0.000105( 10) 7 -0.009794( 50) 6 0.002112( 89) 0 12 Si 7 -0.001863( 11) 6 0.009841( 51) 1 -0.014968( 90) 0 13 C 12 -0.000284( 12) 7 -0.004149( 52) 6 -0.000693( 91) 0 14 C 12 -0.001110( 13) 7 -0.005140( 53) 6 -0.004842( 92) 0 15 C 12 0.000459( 14) 7 -0.001617( 54) 6 -0.010088( 93) 0 16 C 3 -0.000048( 15) 2 -0.000236( 55) 1 0.000074( 94) 0 17 H 1 0.000051( 16) 2 0.000238( 56) 3 0.000137( 95) 0 18 H 2 0.000005( 17) 1 -0.000018( 57) 6 0.000188( 96) 0 19 H 4 -0.000009( 18) 3 0.000036( 58) 2 -0.000159( 97) 0 20 H 5 0.000144( 19) 4 0.000170( 59) 3 0.000439( 98) 0 21 H 7 0.001158( 20) 6 -0.004654( 60) 1 0.010143( 99) 0 22 H 9 0.000040( 21) 8 -0.000234( 61) 7 -0.000261( 100) 0 23 H 9 0.000081( 22) 8 -0.000229( 62) 7 -0.000057( 101) 0 24 H 9 -0.000045( 23) 8 -0.000010( 63) 7 0.000352( 102) 0 25 H 10 -0.000025( 24) 8 0.000040( 64) 7 -0.000070( 103) 0 26 H 10 0.000000( 25) 8 0.000255( 65) 7 -0.000105( 104) 0 27 H 10 0.000504( 26) 8 -0.000837( 66) 7 -0.000165( 105) 0 28 H 11 0.000045( 27) 8 0.000771( 67) 7 0.000164( 106) 0 29 H 11 0.001174( 28) 8 -0.001222( 68) 7 -0.000990( 107) 0 30 H 11 0.000392( 29) 8 0.000050( 69) 7 0.000727( 108) 0 31 H 13 0.000000( 30) 12 0.000100( 70) 7 -0.000037( 109) 0 32 H 13 0.000632( 31) 12 -0.001184( 71) 7 -0.000481( 110) 0 33 H 13 0.000057( 32) 12 0.000639( 72) 7 -0.000006( 111) 0 34 H 14 -0.000125( 33) 12 -0.000544( 73) 7 -0.000015( 112) 0 35 H 14 0.000129( 34) 12 0.000576( 74) 7 0.000304( 113) 0 36 H 14 0.000406( 35) 12 -0.001691( 75) 7 -0.000002( 114) 0 37 H 15 0.000238( 36) 12 0.001679( 76) 7 -0.001153( 115) 0 38 H 15 0.000179( 37) 12 0.000364( 77) 7 -0.001825( 116) 0 39 H 15 0.000551( 38) 12 -0.001695( 78) 7 0.000075( 117) 0 40 H 16 0.000014( 39) 3 0.000012( 79) 2 0.000027( 118) 0 41 H 16 0.000017( 40) 3 0.000050( 80) 2 -0.000031( 119) 0 42 H 16 -0.000006( 41) 3 0.000043( 81) 2 0.000003( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.024015568 RMS 0.003609642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 4 out of a maximum of 130 on scan point 9 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 3 4 Maximum step size ( 0.071) exceeded in linear search. -- Step size scaled by 0.500 Quartic linear search produced a step of 1.00000. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57550 -0.00010 -0.00028 0.00000 -0.00028 2.57522 r2 2.54128 0.00062 0.00054 0.00000 0.00054 2.54182 r3 2.53783 0.00035 -0.00023 0.00000 -0.00023 2.53760 r4 2.58000 -0.00059 0.00055 0.00000 0.00055 2.58055 r5 2.65535 -0.00005 0.00034 0.00000 0.00034 2.65569 r6 2.87156 -0.00211 0.00042 0.00000 0.00042 2.87198 r7 3.71858 -0.00461 -0.00189 0.00000 -0.00189 3.71670 r8 3.57237 -0.00062 0.00004 0.00000 0.00004 3.57242 r9 3.55406 -0.00023 0.00000 0.00000 0.00000 3.55405 r10 3.55483 -0.00011 -0.00094 0.00000 -0.00094 3.55389 r11 3.66667 -0.00186 -0.00072 0.00000 -0.00072 3.66595 r12 3.55485 -0.00028 0.00003 0.00000 0.00003 3.55488 r13 3.56807 -0.00111 -0.00113 0.00000 -0.00113 3.56694 r14 3.58347 0.00046 0.00108 0.00000 0.00108 3.58456 r15 2.82622 -0.00005 0.00011 0.00000 0.00011 2.82633 r16 2.01452 0.00005 0.00077 0.00000 0.00077 2.01529 r17 2.01922 0.00000 -0.00004 0.00000 -0.00004 2.01918 r18 2.02134 -0.00001 0.00003 0.00000 0.00003 2.02138 r19 2.01109 0.00014 -0.00007 0.00000 -0.00007 2.01102 r20 2.07109 0.00116 0.00071 0.00000 0.00071 2.07180 r21 2.05840 0.00004 -0.00007 0.00000 -0.00007 2.05833 r22 2.05173 0.00008 -0.00008 0.00000 -0.00008 2.05165 r23 2.05415 -0.00005 0.00000 0.00000 0.00000 2.05416 r24 2.05722 -0.00003 0.00005 0.00000 0.00005 2.05728 r25 2.05749 0.00000 -0.00003 0.00000 -0.00003 2.05746 r26 2.04710 0.00050 -0.00008 0.00000 -0.00008 2.04701 r27 2.05710 0.00005 -0.00009 0.00000 -0.00009 2.05701 r28 2.04907 0.00117 0.00041 0.00000 0.00041 2.04949 r29 2.05555 0.00039 -0.00001 0.00000 -0.00001 2.05554 r30 2.05788 0.00000 -0.00010 0.00000 -0.00010 2.05778 r31 2.05021 0.00063 0.00045 0.00000 0.00045 2.05066 r32 2.05422 0.00006 -0.00009 0.00000 -0.00009 2.05413 r33 2.05708 -0.00013 -0.00015 0.00000 -0.00015 2.05692 r34 2.05647 0.00013 -0.00010 0.00000 -0.00010 2.05636 r35 2.05454 0.00041 0.00037 0.00000 0.00037 2.05491 r36 2.05705 0.00024 0.00007 0.00000 0.00007 2.05713 r37 2.05237 0.00018 0.00040 0.00000 0.00040 2.05278 r38 2.05328 0.00055 -0.00048 0.00000 -0.00048 2.05281 r39 2.03636 0.00001 -0.00001 0.00000 -0.00001 2.03635 r40 2.03928 0.00002 -0.00001 0.00000 -0.00001 2.03926 r41 2.03962 -0.00001 0.00000 0.00000 0.00000 2.03961 a1 2.11641 0.00227 -0.00054 0.00000 -0.00054 2.11587 a2 2.08382 0.00168 0.00041 0.00000 0.00041 2.08423 a3 2.12279 0.00096 0.00022 0.00000 0.00022 2.12301 a4 2.11688 0.00129 -0.00037 0.00000 -0.00037 2.11650 a5 2.10180 -0.00055 -0.00345 0.00000 -0.00345 2.09836 a6 1.98454 0.00890 -0.00443 0.00000 -0.00443 1.98011 a7 1.98972 -0.00286 -0.00631 0.00000 -0.00631 1.98342 a8 1.87073 -0.00108 0.00206 0.00000 0.00206 1.87280 a9 1.94385 -0.00979 -0.00054 0.00000 -0.00054 1.94332 a10 2.01591 0.00984 0.00001 0.00000 0.00001 2.01592 a11 1.92657 -0.00415 -0.00373 0.00000 -0.00373 1.92283 a12 1.87456 -0.00514 -0.00474 0.00000 -0.00474 1.86982 a13 1.97643 -0.00162 0.00962 0.00000 0.00962 1.98605 a14 2.11237 -0.00024 -0.00012 0.00000 -0.00012 2.11225 a15 2.06547 0.00024 0.00083 0.00000 0.00083 2.06630 a16 2.12622 -0.00002 0.00054 0.00000 0.00054 2.12677 a17 2.03680 0.00004 -0.00014 0.00000 -0.00014 2.03666 a18 2.05439 0.00017 0.00091 0.00000 0.00091 2.05530 a19 1.85076 -0.00465 -0.00323 0.00000 -0.00323 1.84753 a20 1.86257 -0.00023 0.00117 0.00000 0.00117 1.86373 a21 1.99201 -0.00023 0.00084 0.00000 0.00084 1.99285 a22 1.98069 -0.00001 -0.00160 0.00000 -0.00160 1.97908 a23 1.90516 0.00004 -0.00084 0.00000 -0.00084 1.90431 a24 1.93935 0.00026 0.00083 0.00000 0.00083 1.94019 a25 1.99406 -0.00084 -0.00003 0.00000 -0.00003 1.99403 a26 1.89810 0.00077 0.00167 0.00000 0.00167 1.89977 a27 1.99241 -0.00122 -0.00347 0.00000 -0.00347 1.98894 a28 1.94779 0.00005 0.00066 0.00000 0.00066 1.94845 a29 1.88586 0.00010 0.00134 0.00000 0.00134 1.88721 a30 1.99151 -0.00118 -0.00359 0.00000 -0.00359 1.98792 a31 1.95886 0.00064 0.00200 0.00000 0.00200 1.96086 a32 1.91933 -0.00054 0.00083 0.00000 0.00083 1.92017 a33 1.93205 0.00058 0.00109 0.00000 0.00109 1.93313 a34 1.99261 -0.00169 -0.00336 0.00000 -0.00336 1.98925 a35 1.92818 0.00168 -0.00324 0.00000 -0.00324 1.92493 a36 1.99416 0.00036 0.00132 0.00000 0.00132 1.99548 a37 1.92460 -0.00169 0.00216 0.00000 0.00216 1.92675 a38 1.89877 0.00001 0.00000 0.00000 0.00000 1.89877 a39 1.90285 0.00005 -0.00004 0.00000 -0.00004 1.90282 a40 1.90314 0.00004 0.00002 0.00000 0.00002 1.90316 d1 -0.00363 -0.00682 0.00137 0.00000 0.00137 -0.00225 d2 -0.00019 -0.00326 -0.00072 0.00000 -0.00072 -0.00090 d3 0.01878 -0.00656 0.00063 0.00000 0.00063 0.01942 d4 3.17861 -0.00252 -0.00024 0.00000 -0.00024 3.17837 d6 5.81240 0.00093 0.00152 0.00000 0.00152 5.81393 d7 3.76271 -0.00219 0.00324 0.00000 0.00324 3.76595 d8 1.62431 0.00211 0.00351 0.00000 0.00351 1.62782 d10 3.14318 -0.00069 -0.00473 0.00000 -0.00473 3.13845 d11 1.11141 -0.00484 -0.00795 0.00000 -0.00795 1.10346 d12 5.27843 -0.01009 -0.00997 0.00000 -0.00997 5.26846 d13 3.14258 0.00007 0.00050 0.00000 0.00050 3.14309 d14 3.13110 0.00014 0.00119 0.00000 0.00119 3.13230 d15 3.15378 0.00019 0.00012 0.00000 0.00012 3.15390 d16 3.14123 -0.00016 -0.00051 0.00000 -0.00051 3.14072 d17 3.13626 0.00044 -0.00101 0.00000 -0.00101 3.13525 d18 5.32624 0.01014 0.04435 0.00000 0.04435 5.37059 d19 3.08103 -0.00026 -0.00492 0.00000 -0.00492 3.07611 d20 1.02394 -0.00006 -0.00688 0.00000 -0.00688 1.01706 d21 5.11994 0.00035 -0.00514 0.00000 -0.00514 5.11480 d22 3.11351 -0.00007 -0.00689 0.00000 -0.00689 3.10662 d23 1.05772 -0.00011 -0.00686 0.00000 -0.00686 1.05086 d24 5.20869 -0.00016 -0.00793 0.00000 -0.00793 5.20075 d25 3.08848 0.00016 -0.00223 0.00000 -0.00223 3.08625 d26 1.00296 -0.00099 -0.00106 0.00000 -0.00106 1.00190 d27 5.14532 0.00073 0.00000 0.00000 0.00000 5.14531 d28 3.24485 -0.00004 0.00119 0.00000 0.00119 3.24604 d29 1.16931 -0.00048 0.00279 0.00000 0.00279 1.17210 d30 5.29836 -0.00001 0.00366 0.00000 0.00366 5.30202 d31 3.10309 -0.00001 -0.01034 0.00000 -0.01034 3.09274 d32 1.04036 0.00030 -0.01240 0.00000 -0.01240 1.02796 d33 5.20602 0.00000 -0.01211 0.00000 -0.01211 5.19392 d34 2.01518 -0.00115 -0.01026 0.00000 -0.01026 2.00493 d35 -0.12069 -0.00183 -0.01175 0.00000 -0.01175 -0.13245 d36 4.06496 0.00007 -0.01234 0.00000 -0.01234 4.05262 d37 -0.05767 0.00003 0.00206 0.00000 0.00206 -0.05561 d38 4.14013 -0.00003 0.00212 0.00000 0.00212 4.14224 d39 2.03038 0.00000 0.00203 0.00000 0.00203 2.03241 d5 7.27436 0.02402 0.03822 0.00000 0.03822 7.31259 d9 3.40339 -0.01497 0.00000 0.00000 0.00000 3.40339 Item Value Threshold Converged? Maximum Force 0.024016 0.002500 NO RMS Force 0.003355 0.001667 NO Maximum Displacement 0.044347 0.010000 NO RMS Displacement 0.006482 0.006667 YES Predicted change in Energy=-1.336613D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.362746( 1) 3 3 N 2 1.345071( 2) 1 121.230( 42) 4 4 C 3 1.342840( 3) 2 119.418( 43) 1 -0.129( 82) 0 5 5 C 4 1.365568( 4) 3 121.640( 44) 2 -0.052( 83) 0 6 6 C 1 1.405329( 5) 2 121.267( 45) 3 1.113( 84) 0 7 7 C 6 1.519786( 6) 1 120.227( 46) 2 182.107( 85) 0 8 8 Si 7 1.966790( 7) 6 113.452( 47) 1 418.980( 86) 0 9 9 C 8 1.890442( 8) 7 113.641( 48) 6 333.113( 87) 0 10 10 C 8 1.880725( 9) 7 107.303( 49) 6 215.773( 88) 0 11 11 C 8 1.880640( 10) 7 111.344( 50) 6 93.267( 89) 0 12 12 Si 7 1.939938( 11) 6 115.503( 51) 1 195.000( 90) 0 13 13 C 12 1.881163( 12) 7 110.170( 52) 6 179.820( 91) 0 14 14 C 12 1.887542( 13) 7 107.133( 53) 6 63.223( 92) 0 15 15 C 12 1.896866( 14) 7 113.792( 54) 6 301.861( 93) 0 16 16 C 3 1.495627( 15) 2 121.023( 55) 1 180.086( 94) 0 17 17 H 1 1.066447( 16) 2 118.390( 56) 3 179.467( 95) 0 18 18 H 2 1.068503( 17) 1 121.855( 57) 6 180.705( 96) 0 19 19 H 4 1.069667( 18) 3 116.692( 58) 2 179.950( 97) 0 20 20 H 5 1.064185( 19) 4 117.760( 59) 3 179.637( 98) 0 21 21 H 7 1.096348( 20) 6 105.856( 60) 1 307.712( 99) 0 22 22 H 9 1.089222( 21) 8 106.784( 61) 7 176.248(100) 0 23 23 H 9 1.085685( 22) 8 114.182( 62) 7 58.273(101) 0 24 24 H 9 1.087013( 23) 8 113.393( 63) 7 293.056(102) 0 25 25 H 10 1.088663( 24) 8 109.109( 64) 7 177.996(103) 0 26 26 H 10 1.088759( 25) 8 111.164( 65) 7 60.210(104) 0 27 27 H 10 1.083233( 26) 8 114.250( 66) 7 297.981(105) 0 28 28 H 11 1.088524( 27) 8 108.849( 67) 7 176.829(106) 0 29 29 H 11 1.084542( 28) 8 113.958( 68) 7 57.405(107) 0 30 30 H 11 1.087746( 29) 8 111.638( 69) 7 294.805(108) 0 31 31 H 13 1.088930( 30) 12 108.129( 70) 7 185.985(109) 0 32 32 H 13 1.085162( 31) 12 113.900( 71) 7 67.156(110) 0 33 33 H 13 1.086998( 32) 12 112.349( 72) 7 303.784(111) 0 34 34 H 14 1.088477( 33) 12 110.017( 73) 7 177.201(112) 0 35 35 H 14 1.088179( 34) 12 110.760( 74) 7 58.898(113) 0 36 36 H 14 1.087411( 35) 12 113.976( 75) 7 297.589(114) 0 37 37 H 15 1.088585( 36) 12 110.290( 76) 7 114.874(115) 0 38 38 H 15 1.086283( 37) 12 114.333( 77) 7 -7.589(116) 0 39 39 H 15 1.086298( 38) 12 110.395( 78) 7 232.198(117) 0 40 40 H 16 1.077591( 39) 3 108.791( 79) 2 -3.186(118) 0 41 41 H 16 1.079132( 40) 3 109.023( 80) 2 237.333(119) 0 42 42 H 16 1.079317( 41) 3 109.043( 81) 2 116.448(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.362746 3 7 0 1.150159 0.000000 2.060135 4 6 0 2.320607 -0.002636 1.401907 5 6 0 2.375106 -0.006381 0.037432 6 6 0 1.200993 -0.023326 -0.729399 7 6 0 1.174819 0.025473 -2.248175 8 14 0 0.291848 1.630239 -2.964660 9 6 0 -1.006402 2.363813 -1.802685 10 6 0 -0.622476 1.115824 -4.525594 11 6 0 1.534185 3.000163 -3.306295 12 14 0 2.832739 -0.464445 -3.128315 13 6 0 2.631842 -0.358007 -4.995689 14 6 0 3.178482 -2.269446 -2.697912 15 6 0 4.313735 0.607028 -2.621666 16 6 0 1.144757 -0.001914 3.555751 17 1 0 -0.938146 -0.008722 -0.507066 18 1 0 -0.907552 0.006451 1.926667 19 1 0 3.207862 -0.001686 1.999373 20 1 0 3.335829 -0.002349 -0.420264 21 1 0 0.493014 -0.773737 -2.561840 22 1 0 -1.371653 3.275130 -2.274384 23 1 0 -0.621964 2.644781 -0.826992 24 1 0 -1.872979 1.722439 -1.663828 25 1 0 -1.152712 1.977153 -4.928271 26 1 0 -1.369730 0.353794 -4.310380 27 1 0 0.018621 0.737233 -5.312397 28 1 0 1.012381 3.844890 -3.752436 29 1 0 2.325287 2.716373 -3.991752 30 1 0 1.997670 3.358989 -2.389989 31 1 0 3.541346 -0.740221 -5.456650 32 1 0 2.488296 0.652027 -5.365556 33 1 0 1.810782 -0.970922 -5.358675 34 1 0 4.076907 -2.609096 -3.210017 35 1 0 2.360695 -2.907772 -3.026391 36 1 0 3.326736 -2.449878 -1.635873 37 1 0 5.052915 0.005082 -2.096032 38 1 0 4.057582 1.458193 -1.997235 39 1 0 4.811353 1.005338 -3.501308 40 1 0 0.124891 0.053562 3.899259 41 1 0 1.693474 0.856883 3.910580 42 1 0 1.598600 -0.915480 3.908383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362746 0.000000 3 N 2.359454 1.345071 0.000000 4 C 2.711193 2.320939 1.342840 0.000000 5 C 2.375410 2.719858 2.364712 1.365568 0.000000 6 C 1.405329 2.412468 2.790094 2.407578 1.402447 7 C 2.536758 3.797316 4.308456 3.825797 2.581802 8 Si 3.395889 4.633498 5.351910 5.084196 4.003879 9 C 3.138492 4.076814 5.015949 5.190230 4.520891 10 C 4.702503 6.025370 6.910797 6.711777 5.573692 11 C 4.720836 5.758008 6.160116 5.639365 4.574601 12 Si 4.245759 5.330080 5.474193 4.582407 3.231285 13 C 5.657886 6.890897 7.218601 6.415013 5.051916 14 C 4.746774 5.634011 5.648318 4.762656 3.639915 15 C 5.084282 5.903587 5.682953 4.531378 3.347440 16 C 3.735484 2.473811 1.495627 2.453909 3.727244 17 H 1.066447 2.091983 3.309322 3.776729 3.357696 18 H 2.129727 1.068503 2.062045 3.270545 3.787508 19 H 3.779930 3.270424 2.058600 1.069667 2.131365 20 H 3.362199 3.782444 3.305985 2.085901 1.064185 21 H 2.721168 4.030398 4.732141 4.432379 3.299594 22 H 4.216720 5.082974 5.989496 6.155619 5.490994 23 H 2.840004 3.489508 4.297766 4.542636 4.093693 24 H 3.040258 3.954111 5.096475 5.473644 4.891761 25 H 5.433759 6.694384 7.619066 7.486967 6.406100 26 H 4.536596 5.846853 6.859917 6.809982 5.749521 27 H 5.363340 6.715757 7.495206 7.136415 5.892932 28 H 5.467072 6.478672 6.970520 6.563701 5.572469 29 H 5.359079 6.438656 6.736835 6.040248 4.863147 30 H 4.580998 5.418165 5.639564 5.077725 4.166599 31 H 6.547067 7.719664 7.922610 7.005286 5.664236 32 H 5.950290 7.203251 7.573417 6.801122 5.444134 33 H 5.739078 7.028452 7.511182 6.848574 5.510605 34 H 5.807992 6.658733 6.568694 5.581045 4.496240 35 H 4.815294 5.769969 5.982748 5.296342 4.219631 36 H 4.443552 5.104977 4.939622 4.028572 3.110663 37 H 5.470405 6.123327 5.701338 4.438597 3.423808 38 H 4.751762 5.466239 5.200162 4.087208 3.019200 39 H 6.034814 6.915117 6.733847 5.591184 4.413791 40 H 3.901626 2.540150 2.106281 3.325822 4.469986 41 H 4.346808 3.177036 2.110352 2.724979 4.026304 42 H 4.320774 3.142275 2.110740 2.763512 4.051381 6 7 8 9 10 6 C 0.000000 7 C 1.519786 0.000000 8 Si 2.925272 1.966790 0.000000 9 C 3.423882 3.228626 1.890442 0.000000 10 C 4.362774 3.099318 1.880725 3.019786 0.000000 11 C 3.986590 3.177664 1.880640 3.019995 3.112653 12 Si 2.934617 1.939938 3.297061 4.949277 4.048227 13 C 4.512269 3.133497 3.681545 5.553414 3.603297 14 C 3.581978 3.079542 4.859152 6.307280 5.408119 15 C 3.696916 3.214109 4.164154 5.662234 5.315072 16 C 4.285572 5.804069 6.775481 6.239951 8.347490 17 H 2.150711 2.738112 3.199820 2.704110 4.184832 18 H 3.391391 4.665398 5.291534 4.413048 6.553140 19 H 3.387357 4.709104 5.983973 6.149085 7.648235 20 H 2.157204 2.830547 4.290118 5.134665 5.811387 21 H 2.102900 1.096348 2.445779 3.559324 2.944671 22 H 4.459293 4.128617 2.439135 1.089222 3.208085 23 H 3.232877 3.479794 2.536527 1.085685 4.002170 24 H 3.656522 3.536980 2.527279 1.087013 3.181422 25 H 5.212712 4.050848 2.462290 3.152809 1.088663 26 H 4.424281 3.291689 2.490204 3.234303 1.088759 27 H 4.793779 3.351544 2.526654 4.001814 1.083233 28 H 4.912985 4.108179 2.458543 3.173421 3.273886 29 H 4.406011 3.406549 2.523782 4.002058 3.396475 30 H 3.851274 3.436499 2.495726 3.218657 4.056816 31 H 5.323353 4.059685 4.731630 6.608214 4.652867 32 H 4.858725 3.440328 3.397880 5.276096 3.255387 33 H 4.764450 3.327531 3.847663 5.630458 3.311990 34 H 4.594623 4.035865 5.688483 7.249169 6.139215 35 H 3.865373 3.258197 4.987734 6.373729 5.228407 36 H 3.350916 3.336618 5.255814 6.478853 6.054832 37 H 4.087273 3.881133 5.105234 6.508840 6.272685 38 H 3.458671 3.228928 3.891819 5.148003 5.330361 39 H 4.666511 3.969238 4.593954 6.211043 5.530629 40 H 4.752724 6.236513 7.044656 6.255338 8.524383 41 H 4.748338 6.236226 7.059147 6.496273 8.752125 42 H 4.739520 6.242451 7.444932 7.082097 8.954962 11 12 13 14 15 11 C 0.000000 12 Si 3.704245 0.000000 13 C 3.916147 1.881163 0.000000 14 C 5.553614 1.887542 3.038453 0.000000 15 C 3.731181 1.896866 3.065296 3.093334 0.000000 16 C 7.500120 6.909410 8.687079 6.956008 6.969484 17 H 4.795988 4.614997 5.745829 5.182404 5.694992 18 H 6.504482 6.305899 7.783261 6.577394 6.950530 19 H 6.321583 5.162174 7.027777 5.216137 4.790354 20 H 4.537640 2.792879 4.642909 3.217479 2.484716 21 H 3.985044 2.427111 3.266656 3.076914 4.063004 22 H 3.095859 5.691268 6.052533 7.185084 6.289913 23 H 3.304878 5.186361 6.081284 6.487940 5.633331 24 H 3.992373 5.391749 5.976869 6.520869 6.359011 25 H 3.301026 5.008499 4.447512 6.462766 6.089312 26 H 4.055142 4.441569 4.121758 5.492511 5.934447 27 H 3.382636 3.759455 2.851102 5.085310 5.070009 28 H 1.088524 4.719492 4.672544 6.571843 4.760392 29 H 1.084542 3.334762 3.248641 5.221145 3.206306 30 H 1.087746 3.982602 4.583438 5.759203 3.604320 31 H 4.758486 2.449351 1.088930 3.175033 3.232460 32 H 3.265674 2.523966 1.085162 4.015929 3.295935 33 H 4.478648 2.505079 1.086998 3.261354 4.030623 34 H 6.159423 2.480757 3.216246 1.088477 3.278063 35 H 5.972032 2.490594 3.233104 1.088179 4.041286 36 H 5.975492 2.532461 4.018354 1.087411 3.360154 37 H 4.776684 2.493040 3.794923 3.008195 1.088585 38 H 3.234013 2.544822 3.784447 3.893464 1.086283 39 H 3.841508 2.492850 2.973575 3.746455 1.086298 40 H 7.911295 7.549011 9.250637 7.631740 7.770148 41 H 7.530094 7.251887 9.037594 7.459983 7.042615 42 H 8.209019 7.158327 8.981139 6.926210 7.234053 16 17 18 19 20 16 C 0.000000 17 H 4.565634 0.000000 18 H 2.620297 2.433972 0.000000 19 H 2.584321 4.844756 4.116063 0.000000 20 H 4.539768 4.274861 4.849169 2.423018 0.000000 21 H 6.200435 2.618313 4.766232 5.363872 3.641838 22 H 7.145755 3.754334 5.343078 7.069262 6.028268 23 H 5.416155 2.691357 3.824263 5.446071 4.778792 24 H 6.270895 2.282307 4.094913 6.496659 5.626101 25 H 9.009645 4.851474 7.136802 8.421559 6.662399 26 H 8.265905 3.844851 6.263785 7.803441 6.115728 27 H 8.969870 4.956113 7.334568 8.011194 5.956829 28 H 8.259844 5.402528 7.118424 7.259448 5.594911 29 H 8.108486 5.497197 7.267916 6.637798 4.600888 30 H 6.882947 4.848288 6.189777 5.659081 4.119354 31 H 9.354790 6.715603 8.652374 7.499928 5.094298 32 H 9.045577 5.981808 8.070011 7.428815 5.059885 33 H 8.991638 5.658670 7.837143 7.551961 5.258499 34 H 7.821159 6.262480 7.620462 5.889955 3.889351 35 H 7.297062 5.062988 6.611121 5.866969 4.022968 36 H 6.140564 5.042090 6.054291 4.384380 2.732799 37 H 6.871419 6.198211 7.190916 4.491838 2.399300 38 H 6.438331 5.415694 6.492851 4.338910 2.267366 39 H 8.016268 6.561291 7.947739 5.817454 3.561662 40 H 1.077591 4.533169 2.226944 3.621785 5.382520 41 H 1.079132 5.214431 3.380012 2.585193 4.710819 42 H 1.079317 5.172376 3.325350 2.658771 4.752784 21 22 23 24 25 21 H 0.000000 22 H 4.466871 0.000000 23 H 3.992385 1.747660 0.000000 24 H 3.554608 1.742113 1.765233 0.000000 25 H 3.984446 2.962397 4.189023 3.352649 0.000000 26 H 2.792586 3.560826 4.235772 3.021702 1.750480 27 H 3.173900 4.195629 4.916090 4.226208 1.748420 28 H 4.797810 2.862321 3.559433 4.146370 3.091708 29 H 4.193178 4.114478 4.325173 4.902303 3.676954 30 H 4.401471 3.372348 3.132975 4.264684 4.275191 31 H 4.203971 7.098409 7.086968 7.054438 5.449539 32 H 3.724887 5.597787 5.851782 5.819733 3.899246 33 H 3.098013 6.137564 6.287107 5.871642 4.202224 34 H 4.078354 8.073805 7.440526 7.520242 7.164844 35 H 2.873699 7.261144 6.675662 6.420235 6.310600 36 H 3.420065 7.433591 6.496312 6.666786 7.106613 37 H 4.649326 7.211109 6.386136 7.148715 7.100736 38 H 4.243399 5.731898 4.967455 5.945799 6.000621 39 H 4.764007 6.699765 6.273808 6.969279 6.208923 40 H 6.524242 7.122641 5.441476 6.142033 9.124569 41 H 6.781758 7.314144 5.567982 6.674039 9.353131 42 H 6.565531 8.038048 6.326938 7.075310 9.696572 26 27 28 29 30 26 H 0.000000 27 H 1.754589 0.000000 28 H 4.263039 3.616430 0.000000 29 H 4.397323 3.313880 1.747726 0.000000 30 H 4.904945 4.396670 1.750187 1.756683 0.000000 31 H 5.160375 3.822730 5.506655 3.946234 5.347042 32 H 4.010824 2.471717 3.869736 2.485042 4.052451 33 H 3.601313 2.476242 5.139017 3.966023 5.253204 34 H 6.297251 5.664592 7.165157 5.660379 6.372889 35 H 5.118839 4.898694 6.924127 5.706504 6.309445 36 H 6.088543 5.883717 7.032794 5.765693 6.006501 37 H 6.802596 6.018735 5.814956 4.287751 4.546386 38 H 6.002171 5.274778 4.248564 2.926083 2.830286 39 H 6.267767 5.130517 4.749559 3.057564 3.832951 40 H 8.349982 9.237603 8.585467 8.613963 7.347639 41 H 8.787519 9.374580 8.253114 8.142711 6.786032 42 H 8.830068 9.500030 9.038414 8.725283 7.622325 31 32 33 34 35 31 H 0.000000 32 H 1.748017 0.000000 33 H 1.748620 1.758703 0.000000 34 H 2.971006 4.219592 3.526424 0.000000 35 H 3.463867 4.261473 3.081127 1.751660 0.000000 36 H 4.191339 4.922940 4.283070 1.751011 1.753979 37 H 3.759531 4.205425 4.702005 3.004577 4.074106 38 H 4.131232 3.802387 4.716778 4.244297 4.795857 39 H 2.912603 2.999474 4.044607 3.699783 4.641520 40 H 9.991761 9.580222 9.465788 8.558621 7.857032 41 H 9.680411 9.312380 9.448477 8.270228 7.920819 42 H 9.566024 9.447465 9.269653 7.725411 7.255419 36 37 38 39 40 36 H 0.000000 37 H 3.036161 0.000000 38 H 3.992210 1.764081 0.000000 39 H 4.197911 1.741742 1.742264 0.000000 40 H 6.867074 7.760882 7.225489 8.811197 0.000000 41 H 6.660732 6.934753 6.391623 8.042343 1.762358 42 H 6.006630 6.988042 6.823286 8.301496 1.763786 41 42 41 H 0.000000 42 H 1.774902 0.000000 Interatomic angles: C1-C2-N3=121.2302 C2-N3-C4=119.4176 N3-C4-C5=121.6396 C2-C1-C6=121.2668 C1-C6-C7=120.2271 C6-C7-Si8=113.4519 C7-Si8-C9=113.6413 C7-Si8-C10=107.3033 C9-Si8-C10=106.4045 C7-Si8-C11=111.3438 C9-Si8-C11=106.4185 C10-Si8-C11=111.6923 C6-C7-Si12=115.5035 Si8-C7-Si12=115.1163 C7-Si12-C13=110.1703 C7-Si12-C14=107.1329 C13-Si12-C14=107.4588 C7-Si12-C15=113.7923 C13-Si12-C15=108.455 C14-Si12-C15=109.6484 C2-N3-C16=121.0232 C4-N3-C16=119.5589 C2-C1-H17=118.3901 C6-C1-H17=120.3226 C1-C2-H18=121.8547 N3-C2-H18=116.914 N3-C4-H19=116.6918 C5-C4-H19=121.6686 C4-C5-H20=117.7597 C6-C7-H21=105.8555 Si8-C7-H21=102.2032 Si12-C7-H21=102.567 Si8-C9-H22=106.7841 Si8-C9-H23=114.1819 H22-C9-H23=106.942 Si8-C9-H24=113.3931 H22-C9-H24=106.3589 H23-C9-H24=108.6742 Si8-C10-H25=109.1092 Si8-C10-H26=111.1644 H25-C10-H26=107.0128 Si8-C10-H27=114.2496 H25-C10-H27=107.2241 H26-C10-H27=107.7676 Si8-C11-H28=108.8489 Si8-C11-H29=113.9578 H28-C11-H29=107.079 Si8-C11-H30=111.6382 H28-C11-H30=107.0689 H29-C11-H30=107.934 Si12-C13-H31=108.1289 Si12-C13-H32=113.8995 H31-C13-H32=107.0317 Si12-C13-H33=112.3491 H31-C13-H33=106.9544 H32-C13-H33=108.1247 Si12-C14-H34=110.0174 Si12-C14-H35=110.7604 H34-C14-H35=107.1719 Si12-C14-H36=113.9756 H34-C14-H36=107.1691 H35-C14-H36=107.4542 Si12-C15-H37=110.2905 Si12-C15-H38=114.3325 H37-C15-H38=108.4112 Si12-C15-H39=110.3948 H37-C15-H39=106.4215 H38-C15-H39=106.6301 N3-C16-H40=108.7914 N3-C16-H41=109.0233 H40-C16-H41=109.6002 N3-C16-H42=109.0431 H40-C16-H42=109.718 H41-C16-H42=110.6322 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.755289 0.890350 -0.925252 2 6 0 -3.103424 0.849004 -0.730572 3 7 0 -3.669792 -0.108285 0.025762 4 6 0 -2.893160 -1.042488 0.597888 5 6 0 -1.537831 -1.047620 0.431050 6 6 0 -0.907016 -0.078558 -0.362580 7 6 0 0.597494 0.017137 -0.555044 8 14 0 1.370247 1.688612 0.135817 9 6 0 0.153868 3.135636 0.153608 10 6 0 2.765331 2.181691 -1.025105 11 6 0 1.977220 1.482642 1.903857 12 14 0 1.597802 -1.589810 -0.130230 13 6 0 3.434107 -1.307886 -0.425657 14 6 0 1.030544 -2.931522 -1.330580 15 6 0 1.361689 -2.188924 1.653982 16 6 0 -5.150142 -0.150376 0.234793 17 1 0 -1.355294 1.664244 -1.540395 18 1 0 -3.758144 1.574306 -1.162980 19 1 0 -3.388822 -1.782213 1.190605 20 1 0 -0.981449 -1.813339 0.917468 21 1 0 0.755476 0.117889 -1.635262 22 1 0 0.671453 3.975969 0.614425 23 1 0 -0.742267 2.956149 0.739645 24 1 0 -0.140048 3.464620 -0.839861 25 1 0 3.191965 3.125212 -0.689042 26 1 0 2.396754 2.341238 -2.037079 27 1 0 3.575098 1.464110 -1.077530 28 1 0 2.446115 2.410986 2.225104 29 1 0 2.712221 0.694897 2.028200 30 1 0 1.156029 1.285793 2.589487 31 1 0 3.949998 -2.255916 -0.281210 32 1 0 3.884534 -0.593816 0.256101 33 1 0 3.644359 -0.984210 -1.441823 34 1 0 1.600053 -3.844288 -1.165353 35 1 0 1.204496 -2.626300 -2.360490 36 1 0 -0.022037 -3.189096 -1.240080 37 1 0 0.861526 -3.155746 1.664482 38 1 0 0.800663 -1.505542 2.285052 39 1 0 2.324764 -2.336157 2.134454 40 1 0 -5.594025 0.701471 -0.253597 41 1 0 -5.357247 -0.109482 1.293075 42 1 0 -5.540642 -1.060509 -0.194268 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5552001 0.3040483 0.2326414 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1420.2547388933 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.66598593 A.U. after 12 cycles Convg = 0.5598D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000828588 -0.010232952 0.000456015 2 6 0.000040438 0.000404624 -0.000796971 3 7 0.000082858 -0.000015222 0.000558393 4 6 0.000216416 0.000115910 -0.000821876 5 6 0.000361477 -0.001248535 0.001120407 6 6 -0.001700569 0.012743855 -0.003093072 7 6 0.001736616 -0.002104658 0.003717834 8 14 0.002297753 0.000276432 -0.000394581 9 6 0.000359251 -0.000477006 -0.000169397 10 6 -0.000070740 0.000055938 0.000329178 11 6 0.000092983 -0.000606124 0.000223117 12 14 -0.000381534 -0.001222828 -0.003122089 13 6 -0.000934955 -0.001124740 0.000285555 14 6 -0.000276818 0.000498951 0.000620032 15 6 -0.001064243 0.000259830 0.001295426 16 6 -0.000082513 -0.000032510 -0.000151463 17 1 0.000033155 0.000154446 -0.000148686 18 1 -0.000012938 -0.000106116 -0.000008524 19 1 0.000003559 0.000130251 -0.000037455 20 1 0.000440876 -0.000208793 -0.000342533 21 1 -0.002344992 0.001564350 0.000726653 22 1 0.000086768 0.000165973 0.000034336 23 1 0.000193739 -0.000044090 0.000058090 24 1 0.000188252 -0.000151022 0.000168722 25 1 -0.000041510 -0.000031118 0.000018049 26 1 0.000052100 -0.000036226 -0.000112542 27 1 0.000659136 -0.000182339 -0.000204533 28 1 0.000191213 0.000213303 0.000104494 29 1 0.000768649 -0.000580410 -0.000166102 30 1 0.000420367 -0.000066516 0.000170477 31 1 0.000005348 -0.000003553 -0.000020165 32 1 -0.000249996 0.000449327 0.000195823 33 1 -0.000089533 0.000085557 -0.000283343 34 1 -0.000026292 0.000085021 -0.000024038 35 1 0.000098882 -0.000215076 -0.000043781 36 1 -0.000123750 0.000580496 0.000398437 37 1 0.000297165 0.000856857 0.000973966 38 1 0.000208568 0.000334527 -0.000304705 39 1 -0.000604585 -0.000279765 -0.001289471 40 1 -0.000016819 -0.000018770 0.000009794 41 1 0.000023873 -0.000002204 0.000043831 42 1 -0.000009068 0.000014924 0.000026698 ------------------------------------------------------------------- Cartesian Forces: Max 0.012743855 RMS 0.001657533 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000400( 1) 3 N 2 0.001083( 2) 1 0.002760( 42) 4 C 3 0.000933( 3) 2 0.002934( 43) 1 -0.006334( 82) 0 5 C 4 -0.000741( 4) 3 0.001910( 44) 2 -0.003178( 83) 0 6 C 1 -0.000447( 5) 2 0.000405( 45) 3 -0.006011( 84) 0 7 C 6 -0.003263( 6) 1 0.000904( 46) 2 -0.002142( 85) 0 8 Si 7 -0.003549( 7) 6 0.004995( 47) 1 0.019047( 86) 0 9 C 8 -0.000709( 8) 7 -0.002560( 48) 6 0.001459( 87) 0 10 C 8 -0.000263( 9) 7 -0.001719( 49) 6 -0.002332( 88) 0 11 C 8 0.000155( 10) 7 -0.007728( 50) 6 0.001114( 89) 0 12 Si 7 -0.002164( 11) 6 0.007844( 51) 1 -0.005211( 90) 0 13 C 12 -0.000075( 12) 7 -0.003956( 52) 6 -0.002219( 91) 0 14 C 12 -0.000751( 13) 7 -0.002944( 53) 6 -0.004289( 92) 0 15 C 12 -0.000066( 14) 7 -0.005383( 54) 6 -0.006119( 93) 0 16 C 3 -0.000071( 15) 2 -0.000290( 55) 1 0.000116( 94) 0 17 H 1 0.000040( 16) 2 0.000297( 56) 3 0.000273( 95) 0 18 H 2 0.000006( 17) 1 -0.000028( 57) 6 0.000182( 96) 0 19 H 4 -0.000018( 18) 3 0.000066( 58) 2 -0.000235( 97) 0 20 H 5 0.000545( 19) 4 0.000243( 59) 3 0.000374( 98) 0 21 H 7 0.000110( 20) 6 -0.001434( 60) 1 0.005631( 99) 0 22 H 9 0.000095( 21) 8 -0.000003( 61) 7 -0.000325( 100) 0 23 H 9 0.000109( 22) 8 -0.000358( 62) 7 -0.000038( 101) 0 24 H 9 -0.000039( 23) 8 -0.000153( 63) 7 0.000532( 102) 0 25 H 10 -0.000011( 24) 8 0.000038( 64) 7 -0.000098( 103) 0 26 H 10 -0.000033( 25) 8 0.000198( 65) 7 -0.000153( 104) 0 27 H 10 0.000602( 26) 8 -0.000782( 66) 7 0.000053( 105) 0 28 H 11 0.000031( 27) 8 0.000549( 67) 7 0.000280( 106) 0 29 H 11 0.000818( 28) 8 -0.000486( 68) 7 -0.000899( 107) 0 30 H 11 0.000301( 29) 8 0.000193( 69) 7 0.000636( 108) 0 31 H 13 0.000014( 30) 12 0.000032( 70) 7 0.000003( 109) 0 32 H 13 0.000385( 31) 12 -0.000669( 71) 7 -0.000413( 110) 0 33 H 13 0.000114( 32) 12 0.000560( 72) 7 0.000172( 111) 0 34 H 14 -0.000037( 33) 12 -0.000173( 73) 7 -0.000016( 112) 0 35 H 14 0.000065( 34) 12 0.000419( 74) 7 0.000212( 113) 0 36 H 14 0.000276( 35) 12 -0.001347( 75) 7 0.000133( 114) 0 37 H 15 0.000198( 36) 12 0.001990( 76) 7 -0.001721( 115) 0 38 H 15 0.000038( 37) 12 0.000574( 77) 7 -0.000768( 116) 0 39 H 15 0.000665( 38) 12 -0.002641( 78) 7 0.000183( 117) 0 40 H 16 0.000018( 39) 3 0.000009( 79) 2 0.000038( 118) 0 41 H 16 0.000025( 40) 3 0.000077( 80) 2 -0.000041( 119) 0 42 H 16 -0.000008( 41) 3 0.000063( 81) 2 -0.000003( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.019046924 RMS 0.002692370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 5 out of a maximum of 130 on scan point 9 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 4 5 Maximum step size ( 0.071) exceeded in linear search. -- Step size scaled by 0.508 Quartic linear search produced a step of 1.00000. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57522 -0.00040 -0.00028 0.00000 -0.00028 2.57494 r2 2.54182 0.00108 0.00054 0.00000 0.00054 2.54235 r3 2.53760 0.00093 -0.00023 0.00000 -0.00023 2.53737 r4 2.58055 -0.00074 0.00055 0.00000 0.00055 2.58111 r5 2.65569 -0.00045 0.00034 0.00000 0.00034 2.65602 r6 2.87198 -0.00326 0.00042 0.00000 0.00042 2.87240 r7 3.71670 -0.00355 -0.00189 0.00000 -0.00189 3.71481 r8 3.57242 -0.00071 0.00004 0.00000 0.00004 3.57246 r9 3.55405 -0.00026 0.00000 0.00000 0.00000 3.55405 r10 3.55389 0.00016 -0.00094 0.00000 -0.00094 3.55295 r11 3.66595 -0.00216 -0.00072 0.00000 -0.00072 3.66524 r12 3.55488 -0.00007 0.00003 0.00000 0.00003 3.55491 r13 3.56694 -0.00075 -0.00113 0.00000 -0.00113 3.56581 r14 3.58456 -0.00007 0.00108 0.00000 0.00108 3.58564 r15 2.82633 -0.00007 0.00011 0.00000 0.00011 2.82643 r16 2.01529 0.00004 0.00077 0.00000 0.00077 2.01607 r17 2.01918 0.00001 -0.00004 0.00000 -0.00004 2.01914 r18 2.02138 -0.00002 0.00003 0.00000 0.00003 2.02141 r19 2.01102 0.00054 -0.00007 0.00000 -0.00007 2.01095 r20 2.07180 0.00011 0.00071 0.00000 0.00071 2.07251 r21 2.05833 0.00009 -0.00007 0.00000 -0.00007 2.05826 r22 2.05165 0.00011 -0.00008 0.00000 -0.00008 2.05157 r23 2.05416 -0.00004 0.00000 0.00000 0.00000 2.05416 r24 2.05728 -0.00001 0.00005 0.00000 0.00005 2.05733 r25 2.05746 -0.00003 -0.00003 0.00000 -0.00003 2.05742 r26 2.04701 0.00060 -0.00008 0.00000 -0.00008 2.04693 r27 2.05701 0.00003 -0.00009 0.00000 -0.00009 2.05692 r28 2.04949 0.00082 0.00041 0.00000 0.00041 2.04990 r29 2.05554 0.00030 -0.00001 0.00000 -0.00001 2.05554 r30 2.05778 0.00001 -0.00010 0.00000 -0.00010 2.05768 r31 2.05066 0.00038 0.00045 0.00000 0.00045 2.05111 r32 2.05413 0.00011 -0.00009 0.00000 -0.00009 2.05404 r33 2.05692 -0.00004 -0.00015 0.00000 -0.00015 2.05677 r34 2.05636 0.00007 -0.00010 0.00000 -0.00010 2.05626 r35 2.05491 0.00028 0.00037 0.00000 0.00037 2.05528 r36 2.05713 0.00020 0.00007 0.00000 0.00007 2.05720 r37 2.05278 0.00004 0.00040 0.00000 0.00040 2.05318 r38 2.05281 0.00066 -0.00048 0.00000 -0.00048 2.05233 r39 2.03635 0.00002 -0.00001 0.00000 -0.00001 2.03634 r40 2.03926 0.00002 -0.00001 0.00000 -0.00001 2.03925 r41 2.03961 -0.00001 0.00000 0.00000 0.00000 2.03961 a1 2.11587 0.00276 -0.00054 0.00000 -0.00054 2.11532 a2 2.08423 0.00293 0.00041 0.00000 0.00041 2.08464 a3 2.12301 0.00191 0.00022 0.00000 0.00022 2.12323 a4 2.11650 0.00040 -0.00037 0.00000 -0.00037 2.11613 a5 2.09836 0.00090 -0.00345 0.00000 -0.00345 2.09491 a6 1.98011 0.00499 -0.00443 0.00000 -0.00443 1.97568 a7 1.98342 -0.00256 -0.00631 0.00000 -0.00631 1.97711 a8 1.87280 -0.00172 0.00206 0.00000 0.00206 1.87486 a9 1.94332 -0.00773 -0.00054 0.00000 -0.00054 1.94278 a10 2.01592 0.00784 0.00001 0.00000 0.00001 2.01593 a11 1.92283 -0.00396 -0.00373 0.00000 -0.00373 1.91910 a12 1.86982 -0.00294 -0.00474 0.00000 -0.00474 1.86508 a13 1.98605 -0.00538 0.00962 0.00000 0.00962 1.99567 a14 2.11225 -0.00029 -0.00012 0.00000 -0.00012 2.11213 a15 2.06630 0.00030 0.00083 0.00000 0.00083 2.06713 a16 2.12677 -0.00003 0.00054 0.00000 0.00054 2.12731 a17 2.03666 0.00007 -0.00014 0.00000 -0.00014 2.03652 a18 2.05530 0.00024 0.00091 0.00000 0.00091 2.05620 a19 1.84753 -0.00143 -0.00323 0.00000 -0.00323 1.84430 a20 1.86373 0.00000 0.00117 0.00000 0.00117 1.86490 a21 1.99285 -0.00036 0.00084 0.00000 0.00084 1.99369 a22 1.97908 -0.00015 -0.00160 0.00000 -0.00160 1.97748 a23 1.90431 0.00004 -0.00084 0.00000 -0.00084 1.90347 a24 1.94019 0.00020 0.00083 0.00000 0.00083 1.94102 a25 1.99403 -0.00078 -0.00003 0.00000 -0.00003 1.99400 a26 1.89977 0.00055 0.00167 0.00000 0.00167 1.90144 a27 1.98894 -0.00049 -0.00347 0.00000 -0.00347 1.98547 a28 1.94845 0.00019 0.00066 0.00000 0.00066 1.94912 a29 1.88721 0.00003 0.00134 0.00000 0.00134 1.88855 a30 1.98792 -0.00067 -0.00359 0.00000 -0.00359 1.98433 a31 1.96086 0.00056 0.00200 0.00000 0.00200 1.96286 a32 1.92017 -0.00017 0.00083 0.00000 0.00083 1.92100 a33 1.93313 0.00042 0.00109 0.00000 0.00109 1.93422 a34 1.98925 -0.00135 -0.00336 0.00000 -0.00336 1.98589 a35 1.92493 0.00199 -0.00324 0.00000 -0.00324 1.92169 a36 1.99548 0.00057 0.00132 0.00000 0.00132 1.99680 a37 1.92675 -0.00264 0.00216 0.00000 0.00216 1.92891 a38 1.89877 0.00001 0.00000 0.00000 0.00000 1.89877 a39 1.90282 0.00008 -0.00004 0.00000 -0.00004 1.90278 a40 1.90316 0.00006 0.00002 0.00000 0.00002 1.90318 d1 -0.00225 -0.00633 0.00137 0.00000 0.00137 -0.00088 d2 -0.00090 -0.00318 -0.00072 0.00000 -0.00072 -0.00162 d3 0.01942 -0.00601 0.00063 0.00000 0.00063 0.02005 d4 3.17837 -0.00214 -0.00024 0.00000 -0.00024 3.17813 d6 5.81393 0.00146 0.00152 0.00000 0.00152 5.81545 d7 3.76595 -0.00233 0.00324 0.00000 0.00324 3.76919 d8 1.62782 0.00111 0.00351 0.00000 0.00351 1.63133 d10 3.13845 -0.00222 -0.00473 0.00000 -0.00473 3.13371 d11 1.10346 -0.00429 -0.00795 0.00000 -0.00795 1.09550 d12 5.26846 -0.00612 -0.00997 0.00000 -0.00997 5.25849 d13 3.14309 0.00012 0.00050 0.00000 0.00050 3.14359 d14 3.13230 0.00027 0.00119 0.00000 0.00119 3.13349 d15 3.15390 0.00018 0.00012 0.00000 0.00012 3.15402 d16 3.14072 -0.00024 -0.00051 0.00000 -0.00051 3.14020 d17 3.13525 0.00037 -0.00101 0.00000 -0.00101 3.13424 d18 5.37059 0.00563 0.04435 0.00000 0.04435 5.41493 d19 3.07611 -0.00033 -0.00492 0.00000 -0.00492 3.07119 d20 1.01706 -0.00004 -0.00688 0.00000 -0.00688 1.01018 d21 5.11480 0.00053 -0.00514 0.00000 -0.00514 5.10966 d22 3.10662 -0.00010 -0.00689 0.00000 -0.00689 3.09973 d23 1.05086 -0.00015 -0.00686 0.00000 -0.00686 1.04399 d24 5.20075 0.00005 -0.00793 0.00000 -0.00793 5.19282 d25 3.08625 0.00028 -0.00223 0.00000 -0.00223 3.08403 d26 1.00190 -0.00090 -0.00106 0.00000 -0.00106 1.00083 d27 5.14531 0.00064 0.00000 0.00000 0.00000 5.14531 d28 3.24604 0.00000 0.00119 0.00000 0.00119 3.24723 d29 1.17210 -0.00041 0.00279 0.00000 0.00279 1.17488 d30 5.30202 0.00017 0.00366 0.00000 0.00366 5.30569 d31 3.09274 -0.00002 -0.01034 0.00000 -0.01034 3.08240 d32 1.02796 0.00021 -0.01240 0.00000 -0.01240 1.01556 d33 5.19392 0.00013 -0.01211 0.00000 -0.01211 5.18181 d34 2.00493 -0.00172 -0.01026 0.00000 -0.01026 1.99467 d35 -0.13245 -0.00077 -0.01175 0.00000 -0.01175 -0.14420 d36 4.05262 0.00018 -0.01234 0.00000 -0.01234 4.04027 d37 -0.05561 0.00004 0.00206 0.00000 0.00206 -0.05355 d38 4.14224 -0.00004 0.00212 0.00000 0.00212 4.14436 d39 2.03241 0.00000 0.00203 0.00000 0.00203 2.03444 d5 7.31259 0.01905 0.03822 0.00000 0.03822 7.35081 d9 3.40339 -0.00521 0.00000 0.00000 0.00000 3.40339 Item Value Threshold Converged? Maximum Force 0.019047 0.002500 NO RMS Force 0.002661 0.001667 NO Maximum Displacement 0.044347 0.010000 NO RMS Displacement 0.006482 0.006667 YES Predicted change in Energy=-8.237269D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.362598( 1) 3 3 N 2 1.345356( 2) 1 121.199( 42) 4 4 C 3 1.342718( 3) 2 119.441( 43) 1 -0.051( 82) 0 5 5 C 4 1.365862( 4) 3 121.652( 44) 2 -0.093( 83) 0 6 6 C 1 1.405507( 5) 2 121.246( 45) 3 1.149( 84) 0 7 7 C 6 1.520009( 6) 1 120.030( 46) 2 182.093( 85) 0 8 8 Si 7 1.965792( 7) 6 113.198( 47) 1 421.170( 86) 0 9 9 C 8 1.890466( 8) 7 113.280( 48) 6 333.201( 87) 0 10 10 C 8 1.880724( 9) 7 107.421( 49) 6 215.959( 88) 0 11 11 C 8 1.880143( 10) 7 111.313( 50) 6 93.468( 89) 0 12 12 Si 7 1.939559( 11) 6 115.504( 51) 1 195.000( 90) 0 13 13 C 12 1.881179( 12) 7 109.956( 52) 6 179.549( 91) 0 14 14 C 12 1.886943( 13) 7 106.861( 53) 6 62.768( 92) 0 15 15 C 12 1.897440( 14) 7 114.344( 54) 6 301.289( 93) 0 16 16 C 3 1.495684( 15) 2 121.016( 55) 1 180.114( 94) 0 17 17 H 1 1.066856( 16) 2 118.438( 56) 3 179.536( 95) 0 18 18 H 2 1.068483( 17) 1 121.886( 57) 6 180.712( 96) 0 19 19 H 4 1.069685( 18) 3 116.684( 58) 2 179.920( 97) 0 20 20 H 5 1.064148( 19) 4 117.812( 59) 3 179.579( 98) 0 21 21 H 7 1.096723( 20) 6 105.671( 60) 1 310.253( 99) 0 22 22 H 9 1.089186( 21) 8 106.851( 61) 7 175.966(100) 0 23 23 H 9 1.085643( 22) 8 114.230( 62) 7 57.879(101) 0 24 24 H 9 1.087015( 23) 8 113.301( 63) 7 292.762(102) 0 25 25 H 10 1.088692( 24) 8 109.061( 64) 7 177.601(103) 0 26 26 H 10 1.088742( 25) 8 111.212( 65) 7 59.816(104) 0 27 27 H 10 1.083189( 26) 8 114.248( 66) 7 297.527(105) 0 28 28 H 11 1.088475( 27) 8 108.945( 67) 7 176.702(106) 0 29 29 H 11 1.084761( 28) 8 113.759( 68) 7 57.344(107) 0 30 30 H 11 1.087743( 29) 8 111.676( 69) 7 294.805(108) 0 31 31 H 13 1.088879( 30) 12 108.206( 70) 7 186.053(109) 0 32 32 H 13 1.085401( 31) 12 113.694( 71) 7 67.316(110) 0 33 33 H 13 1.086950( 32) 12 112.464( 72) 7 303.994(111) 0 34 34 H 14 1.088395( 33) 12 110.065( 73) 7 176.608(112) 0 35 35 H 14 1.088124( 34) 12 110.823( 74) 7 58.187(113) 0 36 36 H 14 1.087605( 35) 12 113.783( 75) 7 296.896(114) 0 37 37 H 15 1.088623( 36) 12 110.105( 76) 7 114.286(115) 0 38 38 H 15 1.086497( 37) 12 114.408( 77) 7 -8.262(116) 0 39 39 H 15 1.086045( 38) 12 110.518( 78) 7 231.491(117) 0 40 40 H 16 1.077585( 39) 3 108.791( 79) 2 -3.068(118) 0 41 41 H 16 1.079126( 40) 3 109.021( 80) 2 237.454(119) 0 42 42 H 16 1.079316( 41) 3 109.044( 81) 2 116.565(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.362598 3 7 0 1.150782 0.000000 2.059507 4 6 0 2.321035 -0.001031 1.401177 5 6 0 2.375664 -0.003972 0.036411 6 6 0 1.201400 -0.024097 -0.729046 7 6 0 1.170573 0.024601 -2.247961 8 14 0 0.346134 1.663731 -2.953575 9 6 0 -0.911574 2.435806 -1.772080 10 6 0 -0.603034 1.192738 -4.507399 11 6 0 1.639284 2.982684 -3.304377 12 14 0 2.825249 -0.465954 -3.132998 13 6 0 2.609513 -0.365534 -4.999066 14 6 0 3.171424 -2.266512 -2.687229 15 6 0 4.315709 0.606554 -2.654947 16 6 0 1.146014 -0.002557 3.555181 17 1 0 -0.938094 -0.007603 -0.508038 18 1 0 -0.907224 0.006916 1.927001 19 1 0 3.208302 0.000342 1.998656 20 1 0 3.335964 0.002279 -0.422061 21 1 0 0.451488 -0.744663 -2.554474 22 1 0 -1.245434 3.365914 -2.230078 23 1 0 -0.508863 2.689669 -0.796375 24 1 0 -1.801036 1.826648 -1.632844 25 1 0 -1.106709 2.075502 -4.897642 26 1 0 -1.374481 0.455983 -4.289638 27 1 0 0.015677 0.798344 -5.304235 28 1 0 1.149953 3.848540 -3.746674 29 1 0 2.411149 2.664678 -3.997054 30 1 0 2.125540 3.321274 -2.392183 31 1 0 3.514974 -0.748354 -5.467305 32 1 0 2.464173 0.644995 -5.367581 33 1 0 1.784904 -0.977532 -5.355352 34 1 0 4.061647 -2.615419 -3.207200 35 1 0 2.347082 -2.906582 -2.995099 36 1 0 3.334828 -2.431700 -1.624733 37 1 0 5.052546 0.007395 -2.122799 38 1 0 4.069230 1.472013 -2.046091 39 1 0 4.813018 0.984847 -3.543244 40 1 0 0.126172 0.050405 3.899139 41 1 0 1.692841 0.857399 3.910101 42 1 0 1.602091 -0.915223 3.907258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362598 0.000000 3 N 2.359209 1.345356 0.000000 4 C 2.711181 2.321356 1.342718 0.000000 5 C 2.375947 2.720766 2.365009 1.365862 0.000000 6 C 1.405507 2.412243 2.789116 2.406650 1.401865 7 C 2.534596 3.795653 4.307584 3.826282 2.582909 8 Si 3.407553 4.638659 5.342888 5.063154 3.979980 9 C 3.147123 4.073122 4.986734 5.143685 4.475387 10 C 4.701374 6.020228 6.900924 6.699741 5.563359 11 C 4.743687 5.776185 6.156808 5.613339 4.541281 12 Si 4.244387 5.330059 5.475679 4.585753 3.234302 13 C 5.651002 6.885778 7.216991 6.417101 5.053854 14 C 4.734575 5.621041 5.634853 4.750855 3.629123 15 C 5.103136 5.927387 5.710582 4.560704 3.373414 16 C 3.735327 2.474020 1.495684 2.453652 3.727436 17 H 1.066856 2.092692 3.309947 3.777177 3.358189 18 H 2.129892 1.068483 2.062279 3.270812 3.788378 19 H 3.779924 3.270745 2.058420 1.069685 2.131598 20 H 3.362558 3.783341 3.306540 2.086694 1.064148 21 H 2.698834 4.012707 4.725712 4.437946 3.311157 22 H 4.225368 5.078169 5.955818 6.102625 5.441090 23 H 2.850873 3.486320 4.259672 4.480784 4.033576 24 H 3.040815 3.943735 5.067872 5.434810 4.856172 25 H 5.433176 6.687534 7.603018 7.465690 6.387175 26 H 4.527484 5.834800 6.848103 6.800814 5.743679 27 H 5.364001 6.714482 7.493365 7.135561 5.893704 28 H 5.492834 6.499101 6.965845 6.533835 5.536782 29 H 5.374997 6.452908 6.735797 6.021215 4.836506 30 H 4.612084 5.444921 5.639021 5.046336 4.125275 31 H 6.542667 7.717684 7.924792 7.011421 5.669481 32 H 5.941304 7.196074 7.569851 6.801024 5.443539 33 H 5.728983 7.019423 7.505852 6.847749 5.510710 34 H 5.798580 6.649846 6.561384 5.576907 4.492572 35 H 4.788280 5.739907 5.952175 5.269739 4.197144 36 H 4.435538 5.094937 4.925124 4.011491 3.094068 37 H 5.480379 6.138100 5.719746 4.458658 3.439188 38 H 4.786642 5.508595 5.247866 4.136388 3.063252 39 H 6.057198 6.942792 6.765554 5.623988 4.442115 40 H 3.901505 2.540177 2.106326 3.325640 4.470329 41 H 4.346232 3.176573 2.110369 2.725110 4.026621 42 H 4.320995 3.143187 2.110805 2.762801 4.051204 6 7 8 9 10 6 C 0.000000 7 C 1.520009 0.000000 8 Si 2.920406 1.965792 0.000000 9 C 3.406421 3.221135 1.890466 0.000000 10 C 4.360346 3.100852 1.880724 3.020329 0.000000 11 C 3.983065 3.175840 1.880143 3.025539 3.111135 12 Si 2.934469 1.939559 3.273189 4.923024 4.048872 13 C 4.509149 3.129110 3.663992 5.537057 3.604220 14 C 3.569860 3.073363 4.847682 6.294455 5.433780 15 C 3.715607 3.224312 4.118778 5.608039 5.288594 16 C 4.284639 5.803258 6.766109 6.209588 8.336252 17 H 2.150942 2.734016 3.228505 2.751136 4.189030 18 H 3.391437 4.663461 5.304335 4.425237 6.549825 19 H 3.386534 4.710275 5.956800 6.092890 7.633927 20 H 2.156687 2.832548 4.255358 5.078010 5.798524 21 H 2.100898 1.096723 2.443511 3.547600 2.946092 22 H 4.442102 4.123322 2.440075 1.089186 3.212720 23 H 3.208436 3.468457 2.537140 1.085643 4.002671 24 H 3.640979 3.529334 2.526105 1.087015 3.178068 25 H 5.207002 4.051297 2.461646 3.152306 1.088692 26 H 4.420798 3.291175 2.490831 3.236060 1.088742 27 H 4.797364 3.357569 2.526599 4.002150 1.083189 28 H 4.909791 4.107198 2.459374 3.185080 3.271842 29 H 4.401463 3.401229 2.520919 4.005419 3.392987 30 H 3.848579 3.435231 2.495775 3.223762 4.055850 31 H 5.322431 4.056827 4.709410 6.586948 4.652660 32 H 4.853688 3.433703 3.369175 5.246933 3.232289 33 H 4.759435 3.322281 3.849008 5.635753 3.336367 34 H 4.586634 4.030900 5.672785 7.232384 6.160505 35 H 3.841394 3.245647 4.989316 6.376184 5.272064 36 H 3.339210 3.332541 5.241247 6.461134 6.078903 37 H 4.095713 3.884029 5.058058 6.449102 6.251155 38 H 3.492478 3.246223 3.836890 5.080589 5.288296 39 H 4.688440 3.983370 4.556495 6.165490 5.505128 40 H 4.752027 6.235245 7.043500 6.239373 8.515078 41 H 4.747655 6.236028 7.040869 6.446822 8.731426 42 H 4.738140 6.241491 7.436361 7.057109 8.950560 11 12 13 14 15 11 C 0.000000 12 Si 3.650889 0.000000 13 C 3.876065 1.881179 0.000000 14 C 5.502943 1.886943 3.045333 0.000000 15 C 3.637445 1.897440 3.057933 3.092723 0.000000 16 C 7.497234 6.911317 8.686122 6.942294 6.998833 17 H 4.837789 4.611209 5.734366 5.171042 5.708664 18 H 6.535076 6.305439 7.776668 6.564676 6.973725 19 H 6.283179 5.167014 7.032817 5.205526 4.821811 20 H 4.479875 2.798080 4.648870 3.210213 2.512136 21 H 3.983257 2.459087 3.282809 3.119567 4.094885 22 H 3.102029 5.662945 6.037518 7.172298 6.222612 23 H 3.315188 5.151124 6.059798 6.456282 5.574061 24 H 3.995778 5.376709 5.965739 6.526181 6.320434 25 H 3.301810 5.003325 4.447386 6.483936 6.048975 26 H 4.054348 4.452586 4.129211 5.535788 5.922259 27 H 3.377407 3.769140 2.859322 5.118672 5.054284 28 H 1.088475 4.668841 4.632194 6.527069 4.660940 29 H 1.084761 3.273978 3.197743 5.158517 3.108774 30 H 1.087743 3.921925 4.541213 5.692475 3.497941 31 H 4.702884 2.450399 1.088879 3.186166 3.222780 32 H 3.225220 2.521497 1.085401 4.020120 3.284516 33 H 4.462176 2.506569 1.086950 3.271512 4.025729 34 H 6.100495 2.480803 3.222027 1.088395 3.278816 35 H 5.939704 2.490848 3.246795 1.088124 4.041450 36 H 5.917063 2.529563 4.022592 1.087605 3.354766 37 H 4.679618 2.491067 3.792150 3.004639 1.088623 38 H 3.125707 2.546482 3.771924 3.897907 1.086497 39 H 3.757792 2.494865 2.966207 3.741514 1.086045 40 H 7.923283 7.550006 9.247596 7.617211 7.798561 41 H 7.521196 7.255264 9.039308 7.447804 7.074051 42 H 8.197728 7.159830 8.979959 6.912022 7.262373 16 17 18 19 20 16 C 0.000000 17 H 4.566540 0.000000 18 H 2.620467 2.435279 0.000000 19 H 2.583758 4.845222 4.116155 0.000000 20 H 4.540304 4.274934 4.850027 2.424082 0.000000 21 H 6.193623 2.581104 4.742846 5.374574 3.664057 22 H 7.108786 3.800065 5.355237 7.003216 5.964241 23 H 5.377987 2.746389 3.843518 5.372337 4.705834 24 H 6.240729 2.318261 4.096685 6.451097 5.584182 25 H 8.991290 4.861725 7.134045 8.395506 6.638254 26 H 8.252535 3.834820 6.250328 7.794367 6.111652 27 H 8.967071 4.956080 7.332727 8.010111 5.957655 28 H 8.255183 5.451471 7.154065 7.214863 5.534024 29 H 8.108697 5.525554 7.291758 6.609287 4.552387 30 H 6.883201 4.900742 6.232013 5.610743 4.045026 31 H 9.358067 6.706180 8.648816 7.509671 5.103918 32 H 9.042817 5.967953 8.061290 7.431739 5.062733 33 H 8.986453 5.643751 7.826197 7.554054 5.263381 34 H 7.813946 6.251687 7.610936 5.888237 3.890496 35 H 7.265128 5.038048 6.580733 5.842045 4.007479 36 H 6.125614 5.037967 6.046211 4.365751 2.714899 37 H 6.892064 6.204470 7.205536 4.515271 2.416441 38 H 6.487973 5.443176 6.534300 4.389418 2.309820 39 H 8.050436 6.578201 7.975030 5.852950 3.590113 40 H 1.077585 4.534230 2.226910 3.621307 5.383108 41 H 1.079126 5.214403 3.378808 2.585496 4.711551 42 H 1.079316 5.174085 3.326924 2.657242 4.753013 21 22 23 24 25 21 H 0.000000 22 H 4.458882 0.000000 23 H 3.975906 1.747955 0.000000 24 H 3.540467 1.742045 1.764708 0.000000 25 H 3.983936 2.966531 4.189870 3.347076 0.000000 26 H 2.790432 3.567373 4.235745 3.019805 1.750489 27 H 3.183078 4.199198 4.916611 4.223383 1.748199 28 H 4.796531 2.875912 3.577558 4.155076 3.092073 29 H 4.188665 4.121231 4.332603 4.902477 3.678792 30 H 4.400072 3.375165 3.144139 4.269484 4.275126 31 H 4.227238 7.075898 7.058956 7.042278 5.445973 32 H 3.727683 5.568529 5.823707 5.791077 3.875357 33 H 3.110810 6.149457 6.284426 5.880429 4.229886 34 H 4.118134 8.055819 7.405782 7.522074 7.181520 35 H 2.908834 7.268813 6.656488 6.439416 6.353699 36 H 3.467587 7.413338 6.456668 6.671633 7.124187 37 H 4.682058 7.138327 6.315320 7.107835 7.064930 38 H 4.273191 5.645030 4.899328 5.895469 5.940192 39 H 4.794979 6.640688 6.226888 6.935702 6.169853 40 H 6.510536 7.102197 5.423729 6.121439 9.110673 41 H 6.774827 7.254509 5.509594 6.623508 9.321887 42 H 6.565589 8.006461 6.290909 7.056335 9.685468 26 27 28 29 30 26 H 0.000000 27 H 1.754753 0.000000 28 H 4.263452 3.607808 0.000000 29 H 4.392600 3.306087 1.747809 0.000000 30 H 4.905138 4.392806 1.750550 1.757356 0.000000 31 H 5.171469 3.829353 5.448425 3.876707 5.286660 32 H 3.991610 2.454111 3.823247 2.441368 4.016234 33 H 3.629383 2.507292 5.126596 3.937366 5.232221 34 H 6.336929 5.693962 7.109976 5.588151 6.297387 35 H 5.180029 4.949144 6.901424 5.661003 6.260893 36 H 6.133353 5.915123 6.979809 5.696855 5.928580 37 H 6.797286 6.009757 5.711532 4.189387 4.429641 38 H 5.974932 5.244103 4.130622 2.824524 2.705083 39 H 6.254754 5.113742 4.654049 2.965932 3.742509 40 H 8.335018 9.234377 8.598396 8.625857 7.367278 41 H 8.763864 9.365914 8.238195 8.142808 6.780611 42 H 8.827757 9.502875 9.026658 8.714839 7.609525 31 32 33 34 35 31 H 0.000000 32 H 1.748012 0.000000 33 H 1.748770 1.759020 0.000000 34 H 2.982089 4.224862 3.532816 0.000000 35 H 3.483349 4.272713 3.099689 1.751998 0.000000 36 H 4.198984 4.922703 4.293528 1.751063 1.754725 37 H 3.757793 4.199383 4.700741 3.006154 4.070836 38 H 4.116058 3.780537 4.708463 4.249156 4.799844 39 H 2.896708 2.993456 4.037839 3.693155 4.639453 40 H 9.992610 9.575588 9.457993 8.549540 7.823473 41 H 9.686812 9.312113 9.445849 8.266056 7.891601 42 H 9.569190 9.444581 9.264623 7.717228 7.222400 36 37 38 39 40 36 H 0.000000 37 H 3.024535 0.000000 38 H 3.994479 1.765758 0.000000 39 H 4.187903 1.740819 1.741269 0.000000 40 H 6.853428 7.780408 7.274231 8.844703 0.000000 41 H 6.644447 6.957442 6.442142 8.081095 1.762331 42 H 5.992078 7.008456 6.872266 8.332485 1.763757 41 42 41 H 0.000000 42 H 1.774945 0.000000 Interatomic angles: C1-C2-N3=121.1989 C2-N3-C4=119.441 N3-C4-C5=121.6524 C2-C1-C6=121.2455 C1-C6-C7=120.0297 C6-C7-Si8=113.1979 C7-Si8-C9=113.2799 C7-Si8-C10=107.4215 C9-Si8-C10=106.4311 C7-Si8-C11=111.3129 C9-Si8-C11=106.7196 C10-Si8-C11=111.6322 C6-C7-Si12=115.504 Si8-C7-Si12=113.8845 C7-Si12-C13=109.9564 C7-Si12-C14=106.8613 C13-Si12-C14=107.8375 C7-Si12-C15=114.3437 C13-Si12-C15=108.0491 C14-Si12-C15=109.6172 C2-N3-C16=121.0162 C4-N3-C16=119.5426 C2-C1-H17=118.4376 C6-C1-H17=120.2971 C1-C2-H18=121.8859 N3-C2-H18=116.9139 N3-C4-H19=116.6838 C5-C4-H19=121.6639 C4-C5-H20=117.8119 C6-C7-H21=105.6705 Si8-C7-H21=102.0968 Si12-C7-H21=104.7398 Si8-C9-H22=106.851 Si8-C9-H23=114.2302 H22-C9-H23=106.9736 Si8-C9-H24=113.3012 H22-C9-H24=106.3554 H23-C9-H24=108.6296 Si8-C10-H25=109.0608 Si8-C10-H26=111.2122 H25-C10-H26=107.0127 Si8-C10-H27=114.2479 H25-C10-H27=107.2056 H26-C10-H27=107.7867 Si8-C11-H28=108.9447 Si8-C11-H29=113.7589 H28-C11-H29=107.0742 Si8-C11-H30=111.6763 H28-C11-H30=107.1047 H29-C11-H30=107.9787 Si12-C13-H31=108.2059 Si12-C13-H32=113.6938 H31-C13-H32=107.0178 Si12-C13-H33=112.4637 H31-C13-H33=106.9747 H32-C13-H33=108.1392 Si12-C14-H34=110.0651 Si12-C14-H35=110.8227 H34-C14-H35=107.2117 Si12-C14-H36=113.7832 H34-C14-H36=107.1658 H35-C14-H36=107.5106 Si12-C15-H37=110.1046 Si12-C15-H38=114.4082 H37-C15-H38=108.5438 Si12-C15-H39=110.5183 H37-C15-H39=106.3554 H38-C15-H39=106.5451 N3-C16-H40=108.7914 N3-C16-H41=109.0211 H40-C16-H41=109.5987 N3-C16-H42=109.0444 H40-C16-H42=109.7158 H41-C16-H42=110.6369 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.765158 0.873888 -0.950216 2 6 0 -3.111832 0.830531 -0.747085 3 7 0 -3.669394 -0.116239 0.029273 4 6 0 -2.885440 -1.036143 0.614153 5 6 0 -1.530692 -1.038356 0.440276 6 6 0 -0.910097 -0.082503 -0.376077 7 6 0 0.592481 0.019549 -0.581679 8 14 0 1.361701 1.678897 0.138878 9 6 0 0.128739 3.110822 0.195936 10 6 0 2.741495 2.210931 -1.023117 11 6 0 1.989291 1.435228 1.894353 12 14 0 1.606192 -1.573383 -0.138008 13 6 0 3.436016 -1.280969 -0.462157 14 6 0 1.022918 -2.936174 -1.305546 15 6 0 1.412175 -2.148472 1.659743 16 6 0 -5.148391 -0.161522 0.247417 17 1 0 -1.370780 1.639245 -1.580198 18 1 0 -3.772374 1.545591 -1.187571 19 1 0 -3.374638 -1.767212 1.222798 20 1 0 -0.967460 -1.791603 0.938072 21 1 0 0.735592 0.149705 -1.661207 22 1 0 0.637430 3.946606 0.674502 23 1 0 -0.763963 2.907145 0.779220 24 1 0 -0.171913 3.458870 -0.788987 25 1 0 3.159071 3.152849 -0.671449 26 1 0 2.363779 2.385802 -2.029154 27 1 0 3.559654 1.504707 -1.094963 28 1 0 2.458238 2.357226 2.233156 29 1 0 2.729699 0.648053 1.988466 30 1 0 1.177455 1.216820 2.584574 31 1 0 3.963282 -2.221157 -0.308220 32 1 0 3.885901 -0.551687 0.204062 33 1 0 3.632201 -0.970948 -1.485319 34 1 0 1.603006 -3.842310 -1.141173 35 1 0 1.168443 -2.644597 -2.343727 36 1 0 -0.025245 -3.199477 -1.183436 37 1 0 0.909631 -3.113629 1.691708 38 1 0 0.869901 -1.455276 2.296843 39 1 0 2.385066 -2.294864 2.119684 40 1 0 -5.599245 0.678412 -0.255011 41 1 0 -5.349807 -0.100899 1.305844 42 1 0 -5.536700 -1.081759 -0.161607 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5600941 0.3036258 0.2335858 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1421.8787877606 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.66679505 A.U. after 12 cycles Convg = 0.5289D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000961284 -0.010306314 0.000766498 2 6 0.000050245 0.000442830 -0.001057731 3 7 0.000068426 -0.000046808 0.000730647 4 6 0.000401916 0.000177372 -0.001160234 5 6 0.000416410 -0.001274556 0.001529718 6 6 -0.002300134 0.013274780 -0.004277069 7 6 0.001994392 0.000193730 0.005471188 8 14 0.000703004 0.000520432 0.000430034 9 6 0.000386558 -0.000246477 -0.000436806 10 6 0.000021910 0.000068566 0.000343180 11 6 0.000193586 -0.000526351 0.000001766 12 14 -0.001298766 -0.003442563 -0.004047053 13 6 -0.001022093 -0.001134188 0.000170219 14 6 0.000388660 0.000403334 0.000360447 15 6 -0.001652753 0.000122759 0.002634992 16 6 -0.000089071 -0.000045059 -0.000200965 17 1 0.000069973 0.000224046 -0.000146322 18 1 -0.000016846 -0.000103566 -0.000011527 19 1 0.000004862 0.000173390 -0.000054715 20 1 0.000758691 -0.000190759 -0.000516636 21 1 0.000262993 0.001282198 -0.000543437 22 1 0.000026913 0.000243286 0.000118073 23 1 0.000265339 -0.000046243 0.000051051 24 1 0.000240674 -0.000272255 0.000197490 25 1 -0.000061352 -0.000021038 0.000023302 26 1 0.000096097 -0.000032026 -0.000095613 27 1 0.000655187 -0.000339510 -0.000254117 28 1 0.000082621 0.000161987 0.000173880 29 1 0.000563158 -0.000114562 0.000068035 30 1 0.000351744 -0.000023045 0.000025911 31 1 0.000024210 -0.000035297 0.000006821 32 1 -0.000195545 0.000111587 0.000036975 33 1 -0.000189187 0.000115575 -0.000251807 34 1 0.000029179 -0.000101743 0.000012611 35 1 0.000087703 -0.000106564 -0.000010658 36 1 -0.000180494 0.000427200 0.000244087 37 1 0.000253735 0.001071932 0.001195225 38 1 0.000477610 -0.000156735 0.000014629 39 1 -0.000903117 -0.000441114 -0.001647691 40 1 -0.000021728 -0.000024154 0.000009998 41 1 0.000030279 -0.000002046 0.000059576 42 1 -0.000013704 0.000017967 0.000036030 ------------------------------------------------------------------- Cartesian Forces: Max 0.013274780 RMS 0.001792516 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000636( 1) 3 N 2 0.001556( 2) 1 0.003516( 42) 4 C 3 0.001479( 3) 2 0.004280( 43) 1 -0.006121( 82) 0 5 C 4 -0.000962( 4) 3 0.002853( 44) 2 -0.003201( 83) 0 6 C 1 -0.000793( 5) 2 -0.000189( 45) 3 -0.005719( 84) 0 7 C 6 -0.004396( 6) 1 0.002283( 46) 2 -0.001875( 85) 0 8 Si 7 -0.002233( 7) 6 0.000843( 47) 1 0.012882( 86) 0 9 C 8 -0.000787( 8) 7 -0.002150( 48) 6 0.001980( 87) 0 10 C 8 -0.000292( 9) 7 -0.002282( 49) 6 -0.002428( 88) 0 11 C 8 0.000417( 10) 7 -0.004869( 50) 6 0.000030( 89) 0 12 Si 7 -0.002181( 11) 6 0.005641( 51) 1 0.005355( 90) 0 13 C 12 0.000146( 12) 7 -0.003677( 52) 6 -0.003871( 91) 0 14 C 12 -0.000391( 13) 7 -0.000735( 53) 6 -0.003747( 92) 0 15 C 12 -0.000542( 14) 7 -0.008484( 54) 6 -0.001824( 93) 0 16 C 3 -0.000095( 15) 2 -0.000344( 55) 1 0.000159( 94) 0 17 H 1 0.000007( 16) 2 0.000328( 56) 3 0.000396( 95) 0 18 H 2 0.000008( 17) 1 -0.000037( 57) 6 0.000178( 96) 0 19 H 4 -0.000026( 18) 3 0.000097( 58) 2 -0.000313( 97) 0 20 H 5 0.000906( 19) 4 0.000282( 59) 3 0.000347( 98) 0 21 H 7 -0.000920( 20) 6 0.001781( 60) 1 0.001299( 99) 0 22 H 9 0.000150( 21) 8 0.000240( 61) 7 -0.000383( 100) 0 23 H 9 0.000133( 22) 8 -0.000491( 62) 7 0.000009( 101) 0 24 H 9 -0.000019( 23) 8 -0.000314( 63) 7 0.000724( 102) 0 25 H 10 0.000003( 24) 8 0.000035( 64) 7 -0.000130( 103) 0 26 H 10 -0.000066( 25) 8 0.000137( 65) 7 -0.000198( 104) 0 27 H 10 0.000685( 26) 8 -0.000711( 66) 7 0.000260( 105) 0 28 H 11 0.000021( 27) 8 0.000285( 67) 7 0.000406( 106) 0 29 H 11 0.000391( 28) 8 0.000306( 68) 7 -0.000750( 107) 0 30 H 11 0.000172( 29) 8 0.000348( 69) 7 0.000493( 108) 0 31 H 13 0.000030( 30) 12 -0.000045( 70) 7 0.000045( 109) 0 32 H 13 0.000118( 31) 12 -0.000124( 71) 7 -0.000349( 110) 0 33 H 13 0.000161( 32) 12 0.000480( 72) 7 0.000339( 111) 0 34 H 14 0.000050( 33) 12 0.000193( 73) 7 -0.000008( 112) 0 35 H 14 -0.000001( 34) 12 0.000254( 74) 7 0.000120( 113) 0 36 H 14 0.000146( 35) 12 -0.000993( 75) 7 0.000264( 114) 0 37 H 15 0.000166( 36) 12 0.002299( 76) 7 -0.002258( 115) 0 38 H 15 -0.000225( 37) 12 0.000864( 77) 7 0.000297( 116) 0 39 H 15 0.000780( 38) 12 -0.003610( 78) 7 0.000283( 117) 0 40 H 16 0.000023( 39) 3 0.000006( 79) 2 0.000049( 118) 0 41 H 16 0.000033( 40) 3 0.000105( 80) 2 -0.000052( 119) 0 42 H 16 -0.000009( 41) 3 0.000084( 81) 2 -0.000008( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.012881860 RMS 0.002220385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 6 out of a maximum of 130 on scan point 9 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 5 6 Eigenvalues --- 0.00012 0.00184 0.00222 0.00564 0.00649 Eigenvalues --- 0.00772 0.01089 0.02394 0.03591 0.04092 Eigenvalues --- 0.04999 0.06481 0.07597 0.07712 0.07806 Eigenvalues --- 0.07971 0.08031 0.08164 0.08235 0.08302 Eigenvalues --- 0.08413 0.08638 0.09009 0.09322 0.09490 Eigenvalues --- 0.09780 0.10600 0.13009 0.13225 0.15879 Eigenvalues --- 0.16849 0.17678 0.17827 0.18321 0.18580 Eigenvalues --- 0.18695 0.19330 0.19612 0.19878 0.20077 Eigenvalues --- 0.20549 0.20864 0.21271 0.21789 0.22193 Eigenvalues --- 0.23083 0.24330 0.26360 0.27608 0.28291 Eigenvalues --- 0.29937 0.30120 0.30230 0.30639 0.31118 Eigenvalues --- 0.31471 0.31610 0.31738 0.32333 0.32476 Eigenvalues --- 0.32645 0.32945 0.33133 0.33594 0.33753 Eigenvalues --- 0.33802 0.34120 0.34220 0.34556 0.35098 Eigenvalues --- 0.35138 0.35757 0.36186 0.36404 0.37623 Eigenvalues --- 0.37864 0.38335 0.38352 0.38370 0.38405 Eigenvalues --- 0.38442 0.38501 0.38522 0.38559 0.38587 Eigenvalues --- 0.38618 0.38758 0.38985 0.39198 0.39289 Eigenvalues --- 0.39465 0.39553 0.39871 0.40070 0.40574 Eigenvalues --- 0.40758 0.41151 0.41245 0.41315 0.41481 Eigenvalues --- 0.41619 0.43933 0.44744 0.46587 0.47271 Eigenvalues --- 0.49039 0.49676 0.50325 0.51851 0.56239 Eigenvalues --- 0.58097 0.60269 0.61847 0.76024 0.84089 Eigenvalues --- 0.96030 2.12077 3.47139 24.160171000.00000 RFO step: Lambda=-1.99043471D-03. Quartic linear search produced a step of 0.92495. Maximum step size ( 0.071) exceeded in Quadratic search. -- Step size scaled by 0.315 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57494 -0.00064 -0.00026 -0.00073 -0.00099 2.57394 r2 2.54235 0.00156 0.00050 0.00016 0.00066 2.54301 r3 2.53737 0.00148 -0.00021 0.00102 0.00081 2.53818 r4 2.58111 -0.00096 0.00051 -0.00156 -0.00104 2.58006 r5 2.65602 -0.00079 0.00031 0.00045 0.00076 2.65679 r6 2.87240 -0.00440 0.00039 -0.00957 -0.00919 2.86321 r7 3.71481 -0.00223 -0.00175 0.00255 0.00081 3.71562 r8 3.57246 -0.00079 0.00004 -0.00183 -0.00179 3.57068 r9 3.55405 -0.00029 0.00000 -0.00055 -0.00055 3.55351 r10 3.55295 0.00042 -0.00087 0.00069 -0.00018 3.55278 r11 3.66524 -0.00218 -0.00066 -0.00050 -0.00116 3.66407 r12 3.55491 0.00015 0.00003 -0.00062 -0.00059 3.55432 r13 3.56581 -0.00039 -0.00105 0.00028 -0.00076 3.56504 r14 3.58564 -0.00054 0.00100 -0.00166 -0.00065 3.58499 r15 2.82643 -0.00009 0.00010 -0.00056 -0.00046 2.82597 r16 2.01607 0.00001 0.00071 -0.00001 0.00071 2.01677 r17 2.01914 0.00001 -0.00004 0.00004 0.00000 2.01914 r18 2.02141 -0.00003 0.00003 0.00000 0.00003 2.02144 r19 2.01095 0.00091 -0.00006 0.00094 0.00087 2.01182 r20 2.07251 -0.00092 0.00065 -0.00272 -0.00207 2.07044 r21 2.05826 0.00015 -0.00006 0.00012 0.00006 2.05832 r22 2.05157 0.00013 -0.00007 0.00009 0.00002 2.05159 r23 2.05416 -0.00002 0.00000 -0.00006 -0.00005 2.05411 r24 2.05733 0.00000 0.00005 -0.00002 0.00003 2.05736 r25 2.05742 -0.00007 -0.00003 -0.00010 -0.00013 2.05729 r26 2.04693 0.00068 -0.00008 0.00066 0.00058 2.04751 r27 2.05692 0.00002 -0.00008 0.00016 0.00008 2.05700 r28 2.04990 0.00039 0.00038 -0.00016 0.00022 2.05012 r29 2.05554 0.00017 -0.00001 -0.00003 -0.00003 2.05551 r30 2.05768 0.00003 -0.00009 -0.00008 -0.00017 2.05751 r31 2.05111 0.00012 0.00042 -0.00011 0.00031 2.05142 r32 2.05404 0.00016 -0.00008 0.00036 0.00027 2.05431 r33 2.05677 0.00005 -0.00014 0.00010 -0.00005 2.05672 r34 2.05626 0.00000 -0.00010 -0.00005 -0.00014 2.05612 r35 2.05528 0.00015 0.00034 -0.00001 0.00033 2.05560 r36 2.05720 0.00017 0.00007 -0.00015 -0.00008 2.05712 r37 2.05318 -0.00022 0.00037 -0.00090 -0.00053 2.05265 r38 2.05233 0.00078 -0.00044 0.00079 0.00034 2.05267 r39 2.03634 0.00002 -0.00001 0.00004 0.00004 2.03638 r40 2.03925 0.00003 -0.00001 0.00004 0.00003 2.03928 r41 2.03961 -0.00001 0.00000 0.00006 0.00006 2.03967 a1 2.11532 0.00352 -0.00050 0.00106 0.00055 2.11587 a2 2.08464 0.00428 0.00038 -0.00051 -0.00014 2.08450 a3 2.12323 0.00285 0.00021 -0.00015 0.00005 2.12329 a4 2.11613 -0.00019 -0.00034 -0.00020 -0.00054 2.11559 a5 2.09491 0.00228 -0.00319 0.00309 -0.00009 2.09482 a6 1.97568 0.00084 -0.00410 -0.00555 -0.00965 1.96602 a7 1.97711 -0.00215 -0.00583 -0.00256 -0.00839 1.96872 a8 1.87486 -0.00228 0.00191 -0.00340 -0.00149 1.87337 a9 1.94278 -0.00487 -0.00050 0.00410 0.00360 1.94638 a10 2.01593 0.00564 0.00001 0.00408 0.00408 2.02001 a11 1.91910 -0.00368 -0.00345 -0.00359 -0.00705 1.91205 a12 1.86508 -0.00074 -0.00438 0.00250 -0.00188 1.86320 a13 1.99567 -0.00848 0.00890 -0.01128 -0.00238 1.99329 a14 2.11213 -0.00034 -0.00011 0.00033 0.00022 2.11235 a15 2.06713 0.00033 0.00077 0.00048 0.00125 2.06838 a16 2.12731 -0.00004 0.00050 -0.00073 -0.00023 2.12708 a17 2.03652 0.00010 -0.00013 -0.00013 -0.00026 2.03626 a18 2.05620 0.00028 0.00084 0.00074 0.00158 2.05778 a19 1.84430 0.00178 -0.00299 0.01015 0.00716 1.85146 a20 1.86490 0.00024 0.00108 0.00237 0.00345 1.86835 a21 1.99369 -0.00049 0.00078 -0.00202 -0.00124 1.99245 a22 1.97748 -0.00031 -0.00148 -0.00070 -0.00218 1.97530 a23 1.90347 0.00003 -0.00078 0.00152 0.00074 1.90421 a24 1.94102 0.00014 0.00077 0.00065 0.00143 1.94244 a25 1.99400 -0.00071 -0.00003 -0.00235 -0.00238 1.99162 a26 1.90144 0.00029 0.00155 -0.00280 -0.00126 1.90019 a27 1.98547 0.00031 -0.00321 0.00339 0.00018 1.98565 a28 1.94912 0.00035 0.00061 0.00079 0.00141 1.95053 a29 1.88855 -0.00004 0.00124 0.00140 0.00264 1.89119 a30 1.98433 -0.00012 -0.00332 0.00134 -0.00198 1.98235 a31 1.96286 0.00048 0.00185 -0.00233 -0.00048 1.96238 a32 1.92100 0.00019 0.00077 0.00136 0.00213 1.92313 a33 1.93422 0.00025 0.00101 0.00251 0.00351 1.93773 a34 1.98589 -0.00099 -0.00311 -0.00350 -0.00660 1.97929 a35 1.92169 0.00230 -0.00300 0.01240 0.00940 1.93109 a36 1.99680 0.00086 0.00122 -0.00154 -0.00032 1.99648 a37 1.92891 -0.00361 0.00199 -0.01065 -0.00866 1.92025 a38 1.89877 0.00001 0.00000 0.00015 0.00015 1.89891 a39 1.90278 0.00010 -0.00004 0.00023 0.00020 1.90297 a40 1.90318 0.00008 0.00002 0.00029 0.00031 1.90349 d1 -0.00088 -0.00612 0.00127 0.00024 0.00150 0.00062 d2 -0.00162 -0.00320 -0.00066 -0.00143 -0.00210 -0.00372 d3 0.02005 -0.00572 0.00059 -0.00104 -0.00045 0.01960 d4 3.17813 -0.00187 -0.00022 0.00282 0.00260 3.18073 d6 5.81545 0.00198 0.00141 0.00400 0.00542 5.82087 d7 3.76919 -0.00243 0.00300 0.00068 0.00368 3.77287 d8 1.63133 0.00003 0.00325 0.00211 0.00536 1.63669 d10 3.13371 -0.00387 -0.00438 -0.01735 -0.02173 3.11199 d11 1.09550 -0.00375 -0.00735 -0.01622 -0.02357 1.07193 d12 5.25849 -0.00182 -0.00922 -0.00740 -0.01662 5.24187 d13 3.14359 0.00016 0.00046 0.00062 0.00108 3.14467 d14 3.13349 0.00040 0.00110 0.00257 0.00367 3.13716 d15 3.15402 0.00018 0.00011 -0.00015 -0.00004 3.15399 d16 3.14020 -0.00031 -0.00048 -0.00192 -0.00239 3.13781 d17 3.13424 0.00035 -0.00093 -0.00036 -0.00129 3.13295 d18 5.41493 0.00130 0.04102 0.00697 0.04799 5.46292 d19 3.07119 -0.00038 -0.00455 -0.00364 -0.00819 3.06300 d20 1.01018 0.00001 -0.00636 -0.00363 -0.00999 1.00019 d21 5.10966 0.00072 -0.00476 -0.00076 -0.00551 5.10414 d22 3.09973 -0.00013 -0.00638 -0.00644 -0.01281 3.08692 d23 1.04399 -0.00020 -0.00635 -0.00810 -0.01445 1.02955 d24 5.19282 0.00026 -0.00734 -0.00621 -0.01355 5.17927 d25 3.08403 0.00041 -0.00206 0.00352 0.00146 3.08549 d26 1.00083 -0.00075 -0.00098 0.00317 0.00219 1.00302 d27 5.14531 0.00049 0.00000 0.00071 0.00070 5.14601 d28 3.24723 0.00004 0.00110 0.01191 0.01301 3.26024 d29 1.17488 -0.00035 0.00258 0.00984 0.01242 1.18730 d30 5.30569 0.00034 0.00339 0.01199 0.01538 5.32107 d31 3.08240 -0.00001 -0.00957 -0.00197 -0.01154 3.07086 d32 1.01556 0.00012 -0.01147 -0.00431 -0.01578 0.99978 d33 5.18181 0.00026 -0.01120 -0.00324 -0.01444 5.16737 d34 1.99467 -0.00226 -0.00949 -0.03083 -0.04031 1.95436 d35 -0.14420 0.00030 -0.01087 -0.03283 -0.04370 -0.18790 d36 4.04027 0.00028 -0.01142 -0.02675 -0.03817 4.00210 d37 -0.05355 0.00005 0.00191 -0.00267 -0.00077 -0.05432 d38 4.14436 -0.00005 0.00196 -0.00267 -0.00071 4.14365 d39 2.03444 -0.00001 0.00188 -0.00284 -0.00096 2.03347 d5 7.35081 0.01288 0.03535 0.01232 0.04767 7.39848 d9 3.40339 0.00536 0.00000 0.00000 0.00000 3.40339 Item Value Threshold Converged? Maximum Force 0.012882 0.002500 NO RMS Force 0.002175 0.001667 NO Maximum Displacement 0.047991 0.010000 NO RMS Displacement 0.010634 0.006667 NO Predicted change in Energy=-8.173562D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.362072( 1) 3 3 N 2 1.345703( 2) 1 121.231( 42) 4 4 C 3 1.343144( 3) 2 119.433( 43) 1 0.036( 82) 0 5 5 C 4 1.365311( 4) 3 121.655( 44) 2 -0.213( 83) 0 6 6 C 1 1.405911( 5) 2 121.214( 45) 3 1.123( 84) 0 7 7 C 6 1.515148( 6) 1 120.024( 46) 2 182.242( 85) 0 8 8 Si 7 1.966220( 7) 6 112.645( 47) 1 423.902( 86) 0 9 9 C 8 1.889520( 8) 7 112.799( 48) 6 333.511( 87) 0 10 10 C 8 1.880434( 9) 7 107.336( 49) 6 216.170( 88) 0 11 11 C 8 1.880048( 10) 7 111.519( 50) 6 93.775( 89) 0 12 12 Si 7 1.938944( 11) 6 115.738( 51) 1 195.000( 90) 0 13 13 C 12 1.880865( 12) 7 109.553( 52) 6 178.304( 91) 0 14 14 C 12 1.886540( 13) 7 106.754( 53) 6 61.417( 92) 0 15 15 C 12 1.897093( 14) 7 114.207( 54) 6 300.337( 93) 0 16 16 C 3 1.495439( 15) 2 121.029( 55) 1 180.176( 94) 0 17 17 H 1 1.067230( 16) 2 118.509( 56) 3 179.746( 95) 0 18 18 H 2 1.068483( 17) 1 121.873( 57) 6 180.710( 96) 0 19 19 H 4 1.069700( 18) 3 116.669( 58) 2 179.783( 97) 0 20 20 H 5 1.064609( 19) 4 117.902( 59) 3 179.505( 98) 0 21 21 H 7 1.095629( 20) 6 106.081( 60) 1 313.002( 99) 0 22 22 H 9 1.089218( 21) 8 107.049( 61) 7 175.497(100) 0 23 23 H 9 1.085654( 22) 8 114.159( 62) 7 57.307(101) 0 24 24 H 9 1.086987( 23) 8 113.176( 63) 7 292.446(102) 0 25 25 H 10 1.088706( 24) 8 109.103( 64) 7 176.867(103) 0 26 26 H 10 1.088671( 25) 8 111.294( 65) 7 58.989(104) 0 27 27 H 10 1.083494( 26) 8 114.112( 66) 7 296.750(105) 0 28 28 H 11 1.088516( 27) 8 108.873( 67) 7 176.786(106) 0 29 29 H 11 1.084878( 28) 8 113.769( 68) 7 57.469(107) 0 30 30 H 11 1.087727( 29) 8 111.757( 69) 7 294.845(108) 0 31 31 H 13 1.088789( 30) 12 108.357( 70) 7 186.798(109) 0 32 32 H 13 1.085566( 31) 12 113.580( 71) 7 68.027(110) 0 33 33 H 13 1.087095( 32) 12 112.436( 72) 7 304.875(111) 0 34 34 H 14 1.088370( 33) 12 110.187( 73) 7 175.947(112) 0 35 35 H 14 1.088049( 34) 12 111.024( 74) 7 57.283(113) 0 36 36 H 14 1.087779( 35) 12 113.405( 75) 7 296.068(114) 0 37 37 H 15 1.088581( 36) 12 110.643( 76) 7 111.976(115) 0 38 38 H 15 1.086218( 37) 12 114.390( 77) 7 -10.766(116) 0 39 39 H 15 1.086228( 38) 12 110.022( 78) 7 229.304(117) 0 40 40 H 16 1.077604( 39) 3 108.800( 79) 2 -3.112(118) 0 41 41 H 16 1.079139( 40) 3 109.032( 80) 2 237.414(119) 0 42 42 H 16 1.079349( 41) 3 109.062( 81) 2 116.509(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.362072 3 7 0 1.150693 0.000000 2.059798 4 6 0 2.321592 0.000729 1.401745 5 6 0 2.376844 -0.002850 0.037557 6 6 0 1.202151 -0.023570 -0.728603 7 6 0 1.172215 0.028354 -2.242565 8 14 0 0.424723 1.712978 -2.927633 9 6 0 -0.778159 2.525679 -1.718138 10 6 0 -0.558496 1.300775 -4.476633 11 6 0 1.774660 2.972263 -3.283232 12 14 0 2.822956 -0.460305 -3.134626 13 6 0 2.577293 -0.386374 -4.997912 14 6 0 3.188371 -2.249337 -2.660419 15 6 0 4.306695 0.629594 -2.676803 16 6 0 1.145431 -0.003939 3.555222 17 1 0 -0.937809 -0.004155 -0.509389 18 1 0 -0.907355 0.006542 1.926271 19 1 0 3.208465 0.004312 1.999826 20 1 0 3.337024 0.006096 -0.422188 21 1 0 0.418228 -0.701987 -2.556427 22 1 0 -1.069841 3.481437 -2.151549 23 1 0 -0.352094 2.736888 -0.742175 24 1 0 -1.694827 1.958054 -1.580071 25 1 0 -1.032299 2.207228 -4.849639 26 1 0 -1.354708 0.589999 -4.262043 27 1 0 0.038294 0.894937 -5.284777 28 1 0 1.320503 3.863621 -3.712288 29 1 0 2.522153 2.624630 -3.988472 30 1 0 2.287514 3.280894 -2.375004 31 1 0 3.472401 -0.778932 -5.477642 32 1 0 2.429139 0.620078 -5.376802 33 1 0 1.743156 -0.998758 -5.331046 34 1 0 4.069988 -2.605663 -3.189884 35 1 0 2.362066 -2.902229 -2.933918 36 1 0 3.375512 -2.385010 -1.597482 37 1 0 5.039425 0.060784 -2.107092 38 1 0 4.050823 1.521387 -2.111910 39 1 0 4.812109 0.967074 -3.577111 40 1 0 0.125519 0.048913 3.899047 41 1 0 1.692238 0.855559 3.911323 42 1 0 1.600987 -0.917046 3.906929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362072 0.000000 3 N 2.359420 1.345703 0.000000 4 C 2.711951 2.321931 1.343144 0.000000 5 C 2.377142 2.720980 2.364933 1.365311 0.000000 6 C 1.405911 2.411772 2.788975 2.406682 1.402617 7 C 2.530611 3.790554 4.302510 3.821364 2.578965 8 Si 3.418437 4.638561 5.323137 5.027268 3.942993 9 C 3.152235 4.058606 4.936834 5.071243 4.407944 10 C 4.695122 6.007862 6.880281 6.673856 5.540178 11 C 4.771098 5.793325 6.145864 5.574779 4.499063 12 Si 4.243447 5.329283 5.476347 4.587219 3.235897 13 C 5.636563 6.873218 7.210807 6.416451 5.054030 14 C 4.722611 5.604076 5.611782 4.723905 3.603381 15 C 5.109724 5.937720 5.726440 4.579373 3.389995 16 C 3.735189 2.474254 1.495439 2.453740 3.726975 17 H 1.067230 2.093292 3.310979 3.778380 3.359476 18 H 2.129285 1.068483 2.062386 3.271278 3.788573 19 H 3.780684 3.271238 2.058650 1.069700 2.131230 20 H 3.363631 3.784092 3.307617 2.087549 1.064609 21 H 2.683844 4.002791 4.726396 4.447890 3.324714 22 H 4.230145 5.060682 5.898018 6.020220 5.367689 23 H 2.857507 3.470214 4.195233 4.385380 3.944775 24 H 3.033651 3.919518 5.017928 5.371589 4.800038 25 H 5.427384 6.672545 7.574803 7.429470 6.355422 26 H 4.510914 5.814981 6.825746 6.777973 5.723855 27 H 5.360153 6.706936 7.482053 7.121982 5.882353 28 H 5.518367 6.513097 6.947904 6.486713 5.488788 29 H 5.399801 6.471342 6.734326 5.998293 4.809748 30 H 4.651627 5.473822 5.632415 5.002447 4.075710 31 H 6.532141 7.710123 7.925280 7.018419 5.676264 32 H 5.932555 7.190107 7.571125 6.807632 5.450326 33 H 5.697031 6.988129 7.481517 6.831108 5.496844 34 H 5.790478 6.638869 6.547588 5.561764 4.478587 35 H 4.755014 5.697177 5.901487 5.217928 4.151660 36 H 4.431061 5.083436 4.900387 3.974652 3.057021 37 H 5.462539 6.118382 5.699903 4.438712 3.419490 38 H 4.814972 5.549085 5.303633 4.201002 3.121813 39 H 6.073496 6.963272 6.790872 5.650266 4.465098 40 H 3.901374 2.540549 2.106232 3.325895 4.470151 41 H 4.346734 3.177157 2.110307 2.724849 4.026365 42 H 4.320675 3.143315 2.110837 2.763608 4.050895 6 7 8 9 10 6 C 0.000000 7 C 1.515148 0.000000 8 Si 2.907873 1.966220 0.000000 9 C 3.376311 3.211794 1.889520 0.000000 10 C 4.347585 3.099270 1.880434 3.026208 0.000000 11 C 3.978556 3.180021 1.880048 3.027514 3.108327 12 Si 2.933716 1.938944 3.243074 4.887798 4.041856 13 C 4.499960 3.120605 3.650601 5.522321 3.598802 14 C 3.554015 3.070401 4.838294 6.278697 5.471831 15 C 3.722942 3.221027 4.038111 5.510891 5.230674 16 C 4.284246 5.797939 6.744971 6.156907 8.313624 17 H 2.151247 2.730780 3.263885 2.808314 4.193536 18 H 3.391059 4.658786 5.314766 4.432208 6.541706 19 H 3.386797 4.705823 5.911734 6.006140 7.603639 20 H 2.156955 2.828545 4.203831 4.996251 5.769731 21 H 2.101363 1.095629 2.443336 3.542866 2.941468 22 H 4.412686 4.118117 2.442023 1.089218 3.228433 23 H 3.167963 3.451209 2.535362 1.085654 4.006394 24 H 3.611691 3.518888 2.523584 1.086987 3.180147 25 H 5.191548 4.050211 2.461972 3.157895 1.088706 26 H 4.404451 3.283150 2.491607 3.248187 1.088671 27 H 4.791340 3.360327 2.524807 4.005850 1.083494 28 H 4.901697 4.109909 2.458327 3.189217 3.268492 29 H 4.402512 3.407517 2.521052 4.007027 3.388405 30 H 3.848133 3.440995 2.496748 3.224930 4.054317 31 H 5.317704 4.050714 4.690469 6.566703 4.644925 32 H 4.850313 3.428328 3.348215 5.225313 3.193684 33 H 4.735627 3.304489 3.855927 5.641967 3.363848 34 H 4.577073 4.028963 5.657507 7.211188 6.191836 35 H 3.807295 3.237596 5.005344 6.387591 5.345548 36 H 3.324884 3.330912 5.222065 6.432916 6.111541 37 H 4.078237 3.869718 4.969759 6.330188 6.203951 38 H 3.523544 3.245397 3.721654 4.948002 5.185210 39 H 4.703953 3.988864 4.497483 6.093942 5.455630 40 H 4.751793 6.230200 7.032936 6.205141 8.496296 41 H 4.747838 6.230973 7.008072 6.370479 8.696081 42 H 4.737671 6.236498 7.416998 7.010997 8.936790 11 12 13 14 15 11 C 0.000000 12 Si 3.592149 0.000000 13 C 3.855489 1.880865 0.000000 14 C 5.445327 1.886540 3.050888 0.000000 15 C 3.502436 1.897093 3.067665 3.088552 0.000000 16 C 7.484528 6.912049 8.680587 6.917341 7.016630 17 H 4.889863 4.609045 5.713919 5.166540 5.710004 18 H 6.567163 6.304430 7.761537 6.549938 6.983037 19 H 6.226976 5.169824 7.036998 5.176603 4.844372 20 H 4.407346 2.799842 4.654941 3.180999 2.532252 21 H 3.983500 2.485043 3.274449 3.174712 4.111906 22 H 3.103409 5.626512 6.030202 7.157729 6.108685 23 H 3.321965 5.101647 6.037165 6.409133 5.466972 24 H 3.995837 5.354948 5.952225 6.535665 6.243868 25 H 3.304230 4.991993 4.447236 6.516725 5.976203 26 H 4.052925 4.452761 4.117698 5.591654 5.879288 27 H 3.366963 3.770169 2.858419 5.166884 5.009109 28 H 1.088516 4.613827 4.614630 6.477933 4.522002 29 H 1.084878 3.215021 3.176185 5.095402 2.980810 30 H 1.087727 3.854905 4.518016 5.610388 3.346276 31 H 4.665750 2.452148 1.088789 3.190534 3.244178 32 H 3.216233 2.519856 1.085566 4.023519 3.288662 33 H 4.468059 2.506025 1.087095 3.284028 4.033394 34 H 6.032454 2.482076 3.228366 1.088370 3.284230 35 H 5.914112 2.493129 3.261275 1.088049 4.039983 36 H 5.839936 2.524404 4.024254 1.087779 3.334647 37 H 4.529758 2.498018 3.823465 3.011516 1.088581 38 H 2.942440 2.545724 3.760299 3.906795 1.086218 39 H 3.651472 2.487958 2.974038 3.717815 1.086228 40 H 7.927848 7.550366 9.238861 7.595368 7.814169 41 H 7.499923 7.256405 9.038816 7.420686 7.091534 42 H 8.176509 7.161377 8.973906 6.886570 7.284125 16 17 18 19 20 16 C 0.000000 17 H 4.567379 0.000000 18 H 2.620596 2.435874 0.000000 19 H 2.583686 4.846424 4.116478 0.000000 20 H 4.541252 4.275735 4.850775 2.425424 0.000000 21 H 6.194219 2.552679 4.727977 5.389222 3.684526 22 H 7.044325 3.855318 5.360030 6.901320 5.872746 23 H 5.312470 2.812573 3.857941 5.259574 4.601001 24 H 6.187707 2.360022 4.089370 6.377698 5.519996 25 H 8.959546 4.872055 7.125419 8.351772 6.598356 26 H 8.228797 3.822203 6.231836 7.770237 6.090795 27 H 8.954291 4.956357 7.326849 7.994287 5.942763 28 H 8.234402 5.506199 7.185663 7.147510 5.456337 29 H 8.106298 5.566495 7.321209 6.572427 4.498790 30 H 6.874741 4.967372 6.279295 5.542858 3.954651 31 H 9.359917 6.688331 8.638122 7.523009 5.117833 32 H 9.045350 5.951279 8.052546 7.443195 5.074389 33 H 8.961735 5.605817 7.791308 7.542875 5.258045 34 H 7.798619 6.247473 7.600828 5.872587 3.875392 35 H 7.210356 5.016607 6.539992 5.788454 3.964554 36 H 6.098617 5.045509 6.039810 4.321735 2.664618 37 H 6.872349 6.187423 7.185760 4.496930 2.395843 38 H 6.548612 5.457271 6.571544 4.462898 2.379239 39 H 8.078216 6.589064 7.995130 5.882245 3.612879 40 H 1.077604 4.535173 2.227211 3.621269 5.384113 41 H 1.079139 5.215261 3.379222 2.584064 4.712348 42 H 1.079349 5.175203 3.326830 2.658934 4.754711 21 22 23 24 25 21 H 0.000000 22 H 4.458623 0.000000 23 H 3.963681 1.748099 0.000000 24 H 3.534699 1.742954 1.763967 0.000000 25 H 3.978239 2.984077 4.196961 3.345312 0.000000 26 H 2.778787 3.591066 4.243093 3.029890 1.750613 27 H 3.184087 4.211302 4.917359 4.225965 1.748606 28 H 4.795299 2.880228 3.590080 4.155689 3.094008 29 H 4.188512 4.124419 4.337320 4.901800 3.681028 30 H 4.403463 3.370754 3.151128 4.270932 4.277586 31 H 4.226983 7.060142 7.029395 7.027261 5.440943 32 H 3.707578 5.552701 5.804817 5.763024 3.844281 33 H 3.089015 6.172058 6.277169 5.884920 4.267698 34 H 4.166605 8.034225 7.354518 7.526759 7.207776 35 H 2.960079 7.289806 6.630991 6.474074 6.426371 36 H 3.535204 7.381284 6.392217 6.676140 7.148005 37 H 4.705229 7.001855 6.171953 7.016233 6.999615 38 H 4.282141 5.483117 4.768574 5.786711 5.814092 39 H 4.809756 6.553746 6.151268 6.878258 6.108553 40 H 6.505588 7.058387 5.384633 6.081054 9.085064 41 H 6.773540 7.161196 5.419755 6.545465 9.273865 42 H 6.574203 7.948908 6.227354 7.016820 9.662959 26 27 28 29 30 26 H 0.000000 27 H 1.754830 0.000000 28 H 4.263284 3.595813 0.000000 29 H 4.386869 3.292689 1.747953 0.000000 30 H 4.905876 4.383898 1.750145 1.757560 0.000000 31 H 5.162618 3.825195 5.412988 3.834688 5.245236 32 H 3.944755 2.408351 3.810545 2.440151 4.013824 33 H 3.641933 2.548485 5.142154 3.941863 5.229716 34 H 6.386634 5.735619 7.048703 5.512667 6.204256 35 H 5.270102 5.034373 6.889662 5.628843 6.208780 36 H 6.190763 5.957451 6.909476 5.616186 5.821576 37 H 6.768221 5.983711 5.555952 4.055804 4.244278 38 H 5.891547 5.153631 3.937247 2.659973 2.504863 39 H 6.216185 5.070566 4.538675 2.856678 3.629381 40 H 8.311873 9.223123 8.597232 8.636616 7.381304 41 H 8.726873 9.343733 8.204028 8.137883 6.764208 42 H 8.816996 9.498040 8.999218 8.702263 7.586614 31 32 33 34 35 31 H 0.000000 32 H 1.748082 0.000000 33 H 1.749315 1.758778 0.000000 34 H 2.987959 4.228522 3.546951 0.000000 35 H 3.494534 4.287053 3.122894 1.752275 0.000000 36 H 4.200537 4.920308 4.304158 1.751207 1.755178 37 H 3.810681 4.221066 4.730951 3.036805 4.078154 38 H 4.117547 3.755227 4.694603 4.265553 4.805828 39 H 2.907812 3.006299 4.044658 3.669488 4.624707 40 H 9.990458 9.574668 9.429156 8.535722 7.771795 41 H 9.695009 9.320286 9.426689 8.249902 7.837536 42 H 9.570342 9.446494 9.239430 7.701438 7.163616 36 37 38 39 40 36 H 0.000000 37 H 3.001702 0.000000 38 H 3.997577 1.763723 0.000000 39 H 4.149603 1.741835 1.741733 0.000000 40 H 6.833614 7.760176 7.328561 8.871307 0.000000 41 H 6.609208 6.932291 6.502737 8.113118 1.762225 42 H 5.966775 6.996246 6.940755 8.358952 1.763561 41 42 41 H 0.000000 42 H 1.774958 0.000000 Interatomic angles: C1-C2-N3=121.2306 C2-N3-C4=119.4331 N3-C4-C5=121.6554 C2-C1-C6=121.2144 C1-C6-C7=120.0244 C6-C7-Si8=112.6449 C7-Si8-C9=112.7992 C7-Si8-C10=107.3359 C9-Si8-C10=106.7805 C7-Si8-C11=111.5193 C9-Si8-C11=106.8629 C10-Si8-C11=111.4973 C6-C7-Si12=115.7381 Si8-C7-Si12=112.2897 C7-Si12-C13=109.5526 C7-Si12-C14=106.7536 C13-Si12-C14=108.155 C7-Si12-C15=114.2073 C13-Si12-C15=108.5809 C14-Si12-C15=109.4305 C2-N3-C16=121.0289 C4-N3-C16=119.5379 C2-C1-H17=118.5092 C6-C1-H17=120.262 C1-C2-H18=121.8729 N3-C2-H18=116.8952 N3-C4-H19=116.6691 C5-C4-H19=121.6755 C4-C5-H20=117.9023 C6-C7-H21=106.081 Si8-C7-H21=102.1044 Si12-C7-H21=106.6242 Si8-C9-H22=107.0485 Si8-C9-H23=114.1591 H22-C9-H23=106.9833 Si8-C9-H24=113.1762 H22-C9-H24=106.435 H23-C9-H24=108.564 Si8-C10-H25=109.1031 Si8-C10-H26=111.2939 H25-C10-H26=107.0278 Si8-C10-H27=114.1117 H25-C10-H27=107.2189 H26-C10-H27=107.7766 Si8-C11-H28=108.8727 Si8-C11-H29=113.7693 H28-C11-H29=107.0758 Si8-C11-H30=111.7569 H28-C11-H30=107.0671 H29-C11-H30=107.9897 Si12-C13-H31=108.3573 Si12-C13-H32=113.5801 H31-C13-H32=107.0187 Si12-C13-H33=112.4364 H31-C13-H33=107.019 H32-C13-H33=108.095 Si12-C14-H34=110.1874 Si12-C14-H35=111.024 H34-C14-H35=107.2434 Si12-C14-H36=113.4048 H34-C14-H36=107.1679 H35-C14-H36=107.5439 Si12-C15-H37=110.6432 Si12-C15-H38=114.39 H37-C15-H38=108.3839 Si12-C15-H39=110.0221 H37-C15-H39=106.4349 H38-C15-H39=106.5928 N3-C16-H40=108.7998 N3-C16-H41=109.0323 H40-C16-H41=109.5864 N3-C16-H42=109.062 H40-C16-H42=109.6938 H41-C16-H42=110.6345 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.773415 0.849000 -0.989814 2 6 0 -3.117518 0.803468 -0.774046 3 7 0 -3.663857 -0.126310 0.030902 4 6 0 -2.869732 -1.026235 0.633843 5 6 0 -1.517089 -1.026358 0.448287 6 6 0 -0.908351 -0.088131 -0.398177 7 6 0 0.587371 0.017998 -0.615494 8 14 0 1.347275 1.665933 0.141393 9 6 0 0.090128 3.072953 0.242188 10 6 0 2.711229 2.238697 -1.019469 11 6 0 1.996723 1.388989 1.883834 12 14 0 1.620510 -1.553116 -0.142496 13 6 0 3.436594 -1.251834 -0.528139 14 6 0 1.010552 -2.957242 -1.244955 15 6 0 1.466080 -2.066841 1.677174 16 6 0 -5.140615 -0.174578 0.261541 17 1 0 -1.387058 1.602228 -1.639704 18 1 0 -3.785703 1.503397 -1.227129 19 1 0 -3.349964 -1.742654 1.266597 20 1 0 -0.943832 -1.761865 0.961900 21 1 0 0.727524 0.173213 -1.690980 22 1 0 0.581766 3.905092 0.744416 23 1 0 -0.798219 2.834610 0.818970 24 1 0 -0.218765 3.441297 -0.732721 25 1 0 3.115599 3.181955 -0.656111 26 1 0 2.326732 2.421544 -2.021435 27 1 0 3.539996 1.545966 -1.104493 28 1 0 2.457251 2.309360 2.238374 29 1 0 2.748653 0.609903 1.951544 30 1 0 1.196133 1.144466 2.578395 31 1 0 3.979529 -2.182375 -0.370731 32 1 0 3.897468 -0.503400 0.108960 33 1 0 3.598201 -0.960283 -1.562865 34 1 0 1.604689 -3.853207 -1.075253 35 1 0 1.110042 -2.698770 -2.297164 36 1 0 -0.029431 -3.223646 -1.069664 37 1 0 0.934916 -3.012962 1.765095 38 1 0 0.970318 -1.335628 2.309168 39 1 0 2.452265 -2.227302 2.103298 40 1 0 -5.600397 0.649870 -0.258188 41 1 0 -5.334538 -0.088556 1.319622 42 1 0 -5.526917 -1.106842 -0.121405 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5669184 0.3037126 0.2353108 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1424.8003786146 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.66752258 A.U. after 12 cycles Convg = 0.7284D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000765221 -0.009993477 0.000514374 2 6 -0.000013778 0.000231382 -0.000732416 3 7 0.000116683 -0.000028018 0.000530582 4 6 0.000293605 0.000161278 -0.000942735 5 6 0.000314803 -0.000726990 0.000996959 6 6 -0.002008930 0.012538068 -0.003276461 7 6 0.002902388 0.003671533 0.004781767 8 14 -0.000758315 0.000471228 0.000923559 9 6 0.000180616 0.000095911 -0.000590544 10 6 0.000025321 0.000177058 0.000185266 11 6 0.000135822 -0.000185748 -0.000216489 12 14 -0.002362254 -0.006283048 -0.002688403 13 6 -0.000409552 -0.000492003 0.000105911 14 6 0.000809718 0.000223090 0.000085522 15 6 -0.001596678 0.000234108 0.002572368 16 6 -0.000125199 -0.000050031 -0.000150024 17 1 0.000053557 0.000132618 -0.000139578 18 1 -0.000014535 -0.000047017 0.000017526 19 1 -0.000002698 0.000105103 -0.000057378 20 1 0.000620874 -0.000233450 -0.000383637 21 1 0.001585366 0.000554876 -0.001161044 22 1 -0.000067025 0.000169896 0.000162103 23 1 0.000290488 -0.000023214 0.000021359 24 1 0.000208269 -0.000276170 0.000216053 25 1 -0.000058775 -0.000033283 -0.000013332 26 1 0.000098690 -0.000017495 -0.000043922 27 1 0.000392520 -0.000321456 -0.000162639 28 1 -0.000072534 0.000065476 0.000161496 29 1 0.000216718 0.000272974 0.000185569 30 1 0.000126436 0.000025063 -0.000176593 31 1 0.000017937 -0.000066765 -0.000029801 32 1 -0.000076760 -0.000106770 -0.000128273 33 1 -0.000152244 0.000107193 -0.000028679 34 1 0.000081383 -0.000185518 0.000072010 35 1 0.000053667 0.000033420 -0.000054638 36 1 -0.000179435 0.000128661 0.000049990 37 1 -0.000042418 0.000539671 0.000640215 38 1 0.000555458 -0.000595091 0.000012800 39 1 -0.000383077 -0.000288390 -0.001332697 40 1 -0.000029351 -0.000009839 -0.000006171 41 1 0.000038448 -0.000008202 0.000065526 42 1 0.000000011 0.000033367 0.000014498 ------------------------------------------------------------------- Cartesian Forces: Max 0.012538068 RMS 0.001770756 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000647( 1) 3 N 2 0.001084( 2) 1 0.001839( 42) 4 C 3 0.001258( 3) 2 0.002896( 43) 1 -0.004120( 82) 0 5 C 4 -0.000572( 4) 3 0.002312( 44) 2 -0.002087( 83) 0 6 C 1 -0.000733( 5) 2 -0.000946( 45) 3 -0.003790( 84) 0 7 C 6 -0.003648( 6) 1 0.002219( 46) 2 -0.001177( 85) 0 8 Si 7 -0.000140( 7) 6 -0.002127( 47) 1 0.002129( 86) 0 9 C 8 -0.000527( 8) 7 -0.001007( 48) 6 0.001815( 87) 0 10 C 8 -0.000168( 9) 7 -0.001506( 49) 6 -0.001548( 88) 0 11 C 8 0.000420( 10) 7 -0.000046( 50) 6 -0.000278( 89) 0 12 Si 7 -0.001102( 11) 6 0.001280( 51) 1 0.019581( 90) 0 13 C 12 0.000139( 12) 7 -0.001524( 52) 6 -0.002506( 91) 0 14 C 12 -0.000003( 13) 7 0.001350( 53) 6 -0.002065( 92) 0 15 C 12 -0.000753( 14) 7 -0.005602( 54) 6 0.001735( 93) 0 16 C 3 -0.000076( 15) 2 -0.000414( 55) 1 0.000134( 94) 0 17 H 1 0.000019( 16) 2 0.000299( 56) 3 0.000235( 95) 0 18 H 2 0.000021( 17) 1 0.000015( 57) 6 0.000081( 96) 0 19 H 4 -0.000034( 18) 3 0.000093( 58) 2 -0.000190( 97) 0 20 H 5 0.000724( 19) 4 0.000160( 59) 3 0.000425( 98) 0 21 H 7 -0.001128( 20) 6 0.003147( 60) 1 -0.001523( 99) 0 22 H 9 0.000103( 21) 8 0.000408( 61) 7 -0.000195( 100) 0 23 H 9 0.000129( 22) 8 -0.000526( 62) 7 0.000104( 101) 0 24 H 9 -0.000004( 23) 8 -0.000249( 63) 7 0.000735( 102) 0 25 H 10 0.000002( 24) 8 0.000105( 64) 7 -0.000090( 103) 0 26 H 10 -0.000069( 25) 8 0.000030( 65) 7 -0.000160( 104) 0 27 H 10 0.000458( 26) 8 -0.000421( 66) 7 0.000333( 105) 0 28 H 11 0.000020( 27) 8 -0.000099( 67) 7 0.000353( 106) 0 29 H 11 -0.000059( 28) 8 0.000733( 68) 7 -0.000295( 107) 0 30 H 11 -0.000081( 29) 8 0.000378( 69) 7 0.000165( 108) 0 31 H 13 0.000052( 30) 12 0.000018( 70) 7 0.000105( 109) 0 32 H 13 -0.000044( 31) 12 0.000337( 71) 7 -0.000132( 110) 0 33 H 13 0.000065( 32) 12 0.000061( 72) 7 0.000331( 111) 0 34 H 14 0.000092( 33) 12 0.000390( 73) 7 0.000082( 112) 0 35 H 14 -0.000047( 34) 12 -0.000040( 74) 7 0.000127( 113) 0 36 H 14 0.000002( 35) 12 -0.000325( 75) 7 0.000306( 114) 0 37 H 15 0.000025( 36) 12 0.000929( 76) 7 -0.001359( 115) 0 38 H 15 -0.000613( 37) 12 0.000786( 77) 7 0.000701( 116) 0 39 H 15 0.000837( 38) 12 -0.002345( 78) 7 0.000050( 117) 0 40 H 16 0.000025( 39) 3 -0.000031( 79) 2 0.000022( 118) 0 41 H 16 0.000035( 40) 3 0.000117( 80) 2 -0.000071( 119) 0 42 H 16 -0.000023( 41) 3 0.000048( 81) 2 0.000029( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.019581192 RMS 0.002160688 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 7 out of a maximum of 130 on scan point 9 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 3 4 5 6 7 Trust test= 8.90D-01 RLast= 1.16D-01 DXMaxT set to 1.00D-01 Eigenvalues --- 0.00009 0.00122 0.00214 0.00551 0.00649 Eigenvalues --- 0.00746 0.01088 0.02398 0.03593 0.04091 Eigenvalues --- 0.05052 0.06750 0.07583 0.07721 0.07801 Eigenvalues --- 0.07974 0.08029 0.08171 0.08247 0.08314 Eigenvalues --- 0.08400 0.08709 0.09063 0.09323 0.09594 Eigenvalues --- 0.09882 0.10581 0.13084 0.13243 0.15918 Eigenvalues --- 0.16860 0.17712 0.17835 0.18321 0.18600 Eigenvalues --- 0.18700 0.19336 0.19616 0.19883 0.20090 Eigenvalues --- 0.20545 0.20909 0.21270 0.21788 0.22224 Eigenvalues --- 0.23080 0.24326 0.26330 0.27725 0.28286 Eigenvalues --- 0.29930 0.30119 0.30239 0.30638 0.31112 Eigenvalues --- 0.31470 0.31597 0.31742 0.32326 0.32475 Eigenvalues --- 0.32648 0.32965 0.33132 0.33602 0.33750 Eigenvalues --- 0.33797 0.34114 0.34227 0.34583 0.35101 Eigenvalues --- 0.35138 0.35738 0.36194 0.36404 0.37622 Eigenvalues --- 0.37896 0.38335 0.38352 0.38374 0.38405 Eigenvalues --- 0.38442 0.38501 0.38524 0.38561 0.38586 Eigenvalues --- 0.38617 0.38759 0.38986 0.39198 0.39289 Eigenvalues --- 0.39469 0.39545 0.39875 0.40070 0.40581 Eigenvalues --- 0.40760 0.41151 0.41245 0.41315 0.41538 Eigenvalues --- 0.41621 0.43929 0.44745 0.46542 0.47271 Eigenvalues --- 0.49048 0.49748 0.50312 0.51851 0.56240 Eigenvalues --- 0.58189 0.60387 0.61853 0.76029 0.84090 Eigenvalues --- 0.96205 2.12068 3.47138 24.160171000.00000 RFO step: Lambda=-4.13965421D-04. Quartic linear search produced a step of 0.27296. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57394 -0.00065 -0.00027 -0.00085 -0.00112 2.57282 r2 2.54301 0.00108 0.00018 0.00013 0.00031 2.54332 r3 2.53818 0.00126 0.00022 0.00131 0.00153 2.53971 r4 2.58006 -0.00057 -0.00028 -0.00215 -0.00243 2.57763 r5 2.65679 -0.00073 0.00021 0.00041 0.00061 2.65740 r6 2.86321 -0.00365 -0.00251 -0.01389 -0.01640 2.84681 r7 3.71562 -0.00014 0.00022 0.00644 0.00666 3.72227 r8 3.57068 -0.00053 -0.00049 -0.00236 -0.00285 3.56783 r9 3.55351 -0.00017 -0.00015 -0.00081 -0.00096 3.55255 r10 3.55278 0.00042 -0.00005 0.00125 0.00120 3.55398 r11 3.66407 -0.00110 -0.00032 -0.00210 -0.00241 3.66166 r12 3.55432 0.00014 -0.00016 -0.00106 -0.00123 3.55309 r13 3.56504 0.00000 -0.00021 0.00078 0.00058 3.56562 r14 3.58499 -0.00075 -0.00018 -0.00327 -0.00345 3.58154 r15 2.82597 -0.00008 -0.00013 -0.00074 -0.00087 2.82510 r16 2.01677 0.00002 0.00019 -0.00019 0.00000 2.01677 r17 2.01914 0.00002 0.00000 0.00009 0.00009 2.01923 r18 2.02144 -0.00003 0.00001 -0.00004 -0.00004 2.02140 r19 2.01182 0.00072 0.00024 0.00116 0.00140 2.01322 r20 2.07044 -0.00113 -0.00056 -0.00337 -0.00393 2.06651 r21 2.05832 0.00010 0.00002 -0.00003 -0.00002 2.05831 r22 2.05159 0.00013 0.00001 0.00050 0.00051 2.05209 r23 2.05411 0.00000 -0.00001 -0.00021 -0.00023 2.05388 r24 2.05736 0.00000 0.00001 -0.00013 -0.00012 2.05723 r25 2.05729 -0.00007 -0.00004 -0.00015 -0.00018 2.05711 r26 2.04751 0.00046 0.00016 0.00108 0.00124 2.04875 r27 2.05700 0.00002 0.00002 0.00038 0.00040 2.05740 r28 2.05012 -0.00006 0.00006 -0.00043 -0.00037 2.04975 r29 2.05551 -0.00008 -0.00001 -0.00030 -0.00031 2.05519 r30 2.05751 0.00005 -0.00005 -0.00002 -0.00007 2.05745 r31 2.05142 -0.00004 0.00008 -0.00007 0.00001 2.05143 r32 2.05431 0.00007 0.00007 0.00037 0.00044 2.05476 r33 2.05672 0.00009 -0.00001 0.00019 0.00018 2.05690 r34 2.05612 -0.00005 -0.00004 0.00002 -0.00001 2.05610 r35 2.05560 0.00000 0.00009 -0.00021 -0.00012 2.05549 r36 2.05712 0.00002 -0.00002 -0.00012 -0.00014 2.05698 r37 2.05265 -0.00061 -0.00014 -0.00281 -0.00296 2.04970 r38 2.05267 0.00084 0.00009 0.00287 0.00296 2.05563 r39 2.03638 0.00003 0.00001 0.00007 0.00008 2.03645 r40 2.03928 0.00003 0.00001 0.00008 0.00008 2.03936 r41 2.03967 -0.00002 0.00002 0.00005 0.00007 2.03974 a1 2.11587 0.00184 0.00015 0.00126 0.00141 2.11729 a2 2.08450 0.00290 -0.00004 -0.00069 -0.00073 2.08377 a3 2.12329 0.00231 0.00001 -0.00008 -0.00006 2.12322 a4 2.11559 -0.00095 -0.00015 -0.00010 -0.00025 2.11535 a5 2.09482 0.00222 -0.00003 0.00512 0.00510 2.09992 a6 1.96602 -0.00213 -0.00263 -0.00393 -0.00656 1.95946 a7 1.96872 -0.00101 -0.00229 -0.00075 -0.00304 1.96568 a8 1.87337 -0.00151 -0.00041 -0.00625 -0.00666 1.86671 a9 1.94638 -0.00005 0.00098 0.00869 0.00968 1.95606 a10 2.02001 0.00128 0.00111 0.00373 0.00485 2.02486 a11 1.91205 -0.00152 -0.00192 -0.00193 -0.00386 1.90820 a12 1.86320 0.00135 -0.00051 0.00604 0.00553 1.86873 a13 1.99329 -0.00560 -0.00065 -0.01436 -0.01501 1.97828 a14 2.11235 -0.00041 0.00006 -0.00007 -0.00001 2.11235 a15 2.06838 0.00030 0.00034 0.00084 0.00118 2.06955 a16 2.12708 0.00001 -0.00006 -0.00075 -0.00081 2.12627 a17 2.03626 0.00009 -0.00007 -0.00016 -0.00023 2.03603 a18 2.05778 0.00016 0.00043 0.00058 0.00101 2.05880 a19 1.85146 0.00315 0.00196 0.01451 0.01646 1.86793 a20 1.86835 0.00041 0.00094 0.00408 0.00502 1.87337 a21 1.99245 -0.00053 -0.00034 -0.00686 -0.00720 1.98525 a22 1.97530 -0.00025 -0.00060 0.00209 0.00149 1.97679 a23 1.90421 0.00010 0.00020 0.00313 0.00333 1.90754 a24 1.94244 0.00003 0.00039 0.00126 0.00165 1.94409 a25 1.99162 -0.00042 -0.00065 -0.00471 -0.00536 1.98626 a26 1.90019 -0.00010 -0.00034 -0.00599 -0.00634 1.89385 a27 1.98565 0.00073 0.00005 0.00673 0.00678 1.99243 a28 1.95053 0.00038 0.00038 0.00136 0.00174 1.95227 a29 1.89119 0.00002 0.00072 0.00240 0.00312 1.89431 a30 1.98235 0.00034 -0.00054 0.00316 0.00262 1.98497 a31 1.96238 0.00006 -0.00013 -0.00470 -0.00483 1.95755 a32 1.92313 0.00039 0.00058 0.00234 0.00292 1.92605 a33 1.93773 -0.00004 0.00096 0.00091 0.00187 1.93960 a34 1.97929 -0.00032 -0.00180 -0.00221 -0.00402 1.97527 a35 1.93109 0.00093 0.00257 0.00920 0.01176 1.94285 a36 1.99648 0.00079 -0.00009 0.00079 0.00070 1.99719 a37 1.92025 -0.00235 -0.00236 -0.01102 -0.01338 1.90687 a38 1.89891 -0.00003 0.00004 0.00004 0.00008 1.89899 a39 1.90297 0.00012 0.00005 0.00046 0.00052 1.90349 a40 1.90349 0.00005 0.00008 0.00034 0.00042 1.90391 d1 0.00062 -0.00412 0.00041 -0.00113 -0.00072 -0.00010 d2 -0.00372 -0.00209 -0.00057 -0.00073 -0.00130 -0.00502 d3 0.01960 -0.00379 -0.00012 -0.00230 -0.00242 0.01718 d4 3.18073 -0.00118 0.00071 0.00445 0.00516 3.18589 d6 5.82087 0.00182 0.00148 0.01245 0.01392 5.83479 d7 3.77287 -0.00155 0.00100 0.00523 0.00624 3.77911 d8 1.63669 -0.00028 0.00146 0.00899 0.01045 1.64714 d10 3.11199 -0.00251 -0.00593 -0.01642 -0.02235 3.08963 d11 1.07193 -0.00207 -0.00643 -0.01604 -0.02247 1.04946 d12 5.24187 0.00173 -0.00454 -0.00405 -0.00859 5.23328 d13 3.14467 0.00013 0.00029 0.00096 0.00126 3.14592 d14 3.13716 0.00023 0.00100 0.00207 0.00307 3.14024 d15 3.15399 0.00008 -0.00001 -0.00030 -0.00031 3.15368 d16 3.13781 -0.00019 -0.00065 -0.00132 -0.00197 3.13584 d17 3.13295 0.00042 -0.00035 0.00151 0.00116 3.13411 d18 5.46292 -0.00152 0.01310 -0.00903 0.00407 5.46699 d19 3.06300 -0.00020 -0.00223 0.00143 -0.00081 3.06220 d20 1.00019 0.00010 -0.00273 0.00364 0.00091 1.00111 d21 5.10414 0.00074 -0.00150 0.00821 0.00671 5.11085 d22 3.08692 -0.00009 -0.00350 -0.00213 -0.00563 3.08129 d23 1.02955 -0.00016 -0.00394 -0.00556 -0.00950 1.02005 d24 5.17927 0.00033 -0.00370 -0.00193 -0.00562 5.17365 d25 3.08549 0.00035 0.00040 0.00875 0.00915 3.09464 d26 1.00302 -0.00030 0.00060 0.00803 0.00863 1.01165 d27 5.14601 0.00016 0.00019 0.00338 0.00358 5.14959 d28 3.26024 0.00011 0.00355 0.01902 0.02257 3.28281 d29 1.18730 -0.00013 0.00339 0.01470 0.01809 1.20539 d30 5.32107 0.00033 0.00420 0.01787 0.02207 5.34314 d31 3.07086 0.00008 -0.00315 0.02550 0.02235 3.09321 d32 0.99978 0.00013 -0.00431 0.02401 0.01970 1.01948 d33 5.16737 0.00031 -0.00394 0.02663 0.02269 5.19006 d34 1.95436 -0.00136 -0.01100 -0.03341 -0.04441 1.90995 d35 -0.18790 0.00070 -0.01193 -0.03529 -0.04722 -0.23512 d36 4.00210 0.00005 -0.01042 -0.03266 -0.04308 3.95903 d37 -0.05432 0.00002 -0.00021 -0.01446 -0.01467 -0.06898 d38 4.14365 -0.00007 -0.00019 -0.01438 -0.01457 4.12908 d39 2.03347 0.00003 -0.00026 -0.01431 -0.01457 2.01890 d5 7.39848 0.00213 0.01301 -0.00740 0.00562 7.40410 d9 3.40339 0.01958 0.00000 0.00000 0.00000 3.40339 Item Value Threshold Converged? Maximum Force 0.005602 0.002500 NO RMS Force 0.001219 0.001667 YES Maximum Displacement 0.047221 0.010000 NO RMS Displacement 0.010445 0.006667 NO Predicted change in Energy=-2.659950D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.361479( 1) 3 3 N 2 1.345865( 2) 1 121.312( 42) 4 4 C 3 1.343956( 3) 2 119.391( 43) 1 -0.006( 82) 0 5 5 C 4 1.364025( 4) 3 121.652( 44) 2 -0.288( 83) 0 6 6 C 1 1.406236( 5) 2 121.200( 45) 3 0.985( 84) 0 7 7 C 6 1.506469( 6) 1 120.317( 46) 2 182.538( 85) 0 8 8 Si 7 1.969743( 7) 6 112.269( 47) 1 424.224( 86) 0 9 9 C 8 1.888013( 8) 7 112.625( 48) 6 334.309( 87) 0 10 10 C 8 1.879926( 9) 7 106.954( 49) 6 216.527( 88) 0 11 11 C 8 1.880684( 10) 7 112.074( 50) 6 94.374( 89) 0 12 12 Si 7 1.937667( 11) 6 116.016( 51) 1 195.000( 90) 0 13 13 C 12 1.880216( 12) 7 109.332( 52) 6 177.023( 91) 0 14 14 C 12 1.886844( 13) 7 107.070( 53) 6 60.130( 92) 0 15 15 C 12 1.895270( 14) 7 113.347( 54) 6 299.845( 93) 0 16 16 C 3 1.494979( 15) 2 121.028( 55) 1 180.248( 94) 0 17 17 H 1 1.067231( 16) 2 118.577( 56) 3 179.922( 95) 0 18 18 H 2 1.068530( 17) 1 121.827( 57) 6 180.692( 96) 0 19 19 H 4 1.069681( 18) 3 116.656( 58) 2 179.670( 97) 0 20 20 H 5 1.065349( 19) 4 117.960( 59) 3 179.571( 98) 0 21 21 H 7 1.093549( 20) 6 107.024( 60) 1 313.236( 99) 0 22 22 H 9 1.089209( 21) 8 107.336( 61) 7 175.451(100) 0 23 23 H 9 1.085921( 22) 8 113.746( 62) 7 57.359(101) 0 24 24 H 9 1.086867( 23) 8 113.262( 63) 7 292.830(102) 0 25 25 H 10 1.088640( 24) 8 109.294( 64) 7 176.545(103) 0 26 26 H 10 1.088575( 25) 8 111.388( 65) 7 58.444(104) 0 27 27 H 10 1.084150( 26) 8 113.804( 66) 7 296.428(105) 0 28 28 H 11 1.088729( 27) 8 108.510( 67) 7 177.310(106) 0 29 29 H 11 1.084680( 28) 8 114.158( 68) 7 57.963(107) 0 30 30 H 11 1.087561( 29) 8 111.857( 69) 7 295.050(108) 0 31 31 H 13 1.088754( 30) 12 108.536( 70) 7 188.091(109) 0 32 32 H 13 1.085571( 31) 12 113.730( 71) 7 69.064(110) 0 33 33 H 13 1.087330( 32) 12 112.159( 72) 7 306.140(111) 0 34 34 H 14 1.088463( 33) 12 110.355( 73) 7 177.228(112) 0 35 35 H 14 1.088041( 34) 12 111.131( 74) 7 58.412(113) 0 36 36 H 14 1.087717( 35) 12 113.175( 75) 7 297.368(114) 0 37 37 H 15 1.088507( 36) 12 111.317( 76) 7 109.432(115) 0 38 38 H 15 1.084653( 37) 12 114.430( 77) 7 -13.472(116) 0 39 39 H 15 1.087795( 38) 12 109.255( 78) 7 226.836(117) 0 40 40 H 16 1.077644( 39) 3 108.804( 79) 2 -3.952(118) 0 41 41 H 16 1.079184( 40) 3 109.062( 80) 2 236.579(119) 0 42 42 H 16 1.079385( 41) 3 109.086( 81) 2 115.675(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.361479 3 7 0 1.149845 0.000000 2.060914 4 6 0 2.321899 -0.000119 1.403260 5 6 0 2.377940 -0.006068 0.040400 6 6 0 1.202661 -0.020668 -0.728477 7 6 0 1.181077 0.037299 -2.233675 8 14 0 0.444251 1.736308 -2.904751 9 6 0 -0.736576 2.551055 -1.677385 10 6 0 -0.543441 1.332226 -4.452428 11 6 0 1.791904 2.997181 -3.266694 12 14 0 2.831296 -0.446484 -3.126582 13 6 0 2.569250 -0.398037 -4.987817 14 6 0 3.225690 -2.225211 -2.635903 15 6 0 4.293476 0.663605 -2.655646 16 6 0 1.142465 -0.005550 3.555864 17 1 0 -0.937217 -0.001271 -0.510494 18 1 0 -0.907863 0.004629 1.924967 19 1 0 3.208210 0.005389 2.002125 20 1 0 3.338615 0.001231 -0.420056 21 1 0 0.430332 -0.682698 -2.571073 22 1 0 -1.026202 3.513999 -2.095993 23 1 0 -0.290770 2.748924 -0.707164 24 1 0 -1.654662 1.989031 -1.527294 25 1 0 -1.019950 2.238628 -4.821901 26 1 0 -1.336870 0.617358 -4.241646 27 1 0 0.056021 0.930899 -5.261726 28 1 0 1.326877 3.891883 -3.677292 29 1 0 2.530974 2.662683 -3.986705 30 1 0 2.317157 3.298971 -2.363465 31 1 0 3.453488 -0.808467 -5.472641 32 1 0 2.425289 0.602819 -5.382820 33 1 0 1.723802 -1.006894 -5.298941 34 1 0 4.121719 -2.569682 -3.148956 35 1 0 2.416615 -2.897418 -2.914056 36 1 0 3.398992 -2.346531 -1.568955 37 1 0 5.015855 0.127646 -2.042650 38 1 0 4.016447 1.572426 -2.132415 39 1 0 4.818365 0.967756 -3.558575 40 1 0 0.122908 0.061203 3.898450 41 1 0 1.700611 0.845731 3.914237 42 1 0 1.584731 -0.925205 3.907586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361479 0.000000 3 N 2.359981 1.345865 0.000000 4 C 2.712997 2.322275 1.343956 0.000000 5 C 2.378291 2.720273 2.364472 1.364025 0.000000 6 C 1.406236 2.411376 2.789967 2.407783 1.404516 7 C 2.526982 3.784371 4.294864 3.811846 2.570171 8 Si 3.413166 4.627401 5.307585 5.009960 3.930514 9 C 3.140708 4.035483 4.903198 5.035190 4.380625 10 C 4.679131 5.989296 6.860442 6.653901 5.523676 11 C 4.781768 5.797758 6.146441 5.574332 4.505532 12 Si 4.241592 5.325249 5.471448 4.580197 3.229439 13 C 5.624749 6.860979 7.201232 6.408228 5.047099 14 C 4.722777 5.597830 5.596497 4.699224 3.578529 15 C 5.091833 5.917060 5.706901 4.560961 3.374375 16 C 3.734893 2.473981 1.494979 2.454547 3.726243 17 H 1.067231 2.093481 3.311792 3.779457 3.360621 18 H 2.128318 1.068530 2.062200 3.271631 3.787903 19 H 3.781686 3.271555 2.059211 1.069681 2.130222 20 H 3.364936 3.784206 3.308463 2.087629 1.065349 21 H 2.694750 4.014502 4.736990 4.454129 3.327280 22 H 4.218349 5.035414 5.862017 5.983609 5.342587 23 H 2.853281 3.452595 4.158631 4.340181 3.907794 24 H 3.004460 3.878036 4.969582 5.325214 4.764448 25 H 5.413177 6.654769 7.555965 7.411652 6.342420 26 H 4.489979 5.793389 6.803465 6.755208 5.703016 27 H 5.343732 6.688539 7.462176 7.100918 5.863595 28 H 5.516324 6.503581 6.935784 6.476863 5.488168 29 H 5.421211 6.488357 6.750636 6.015476 4.833552 30 H 4.673157 5.488865 5.641007 5.007219 4.087242 31 H 6.521503 7.699701 7.919270 7.015122 5.674000 32 H 5.934658 7.192425 7.576233 6.813597 5.457499 33 H 5.662517 6.953166 7.450552 6.803735 5.471573 34 H 5.788589 6.628413 6.525185 5.528533 4.448019 35 H 4.767262 5.702216 5.894919 5.200244 4.134031 36 H 4.418255 5.064267 4.872455 3.936984 3.018334 37 H 5.417334 6.063265 5.639287 4.375845 3.363863 38 H 4.811607 5.550826 5.317324 4.224380 3.146025 39 H 6.067673 6.954145 6.780357 5.638168 4.456078 40 H 3.900868 2.540684 2.105917 3.326454 4.469256 41 H 4.350700 3.181809 2.110310 2.721482 4.023798 42 H 4.317013 3.138477 2.110765 2.769630 4.053285 6 7 8 9 10 6 C 0.000000 7 C 1.506469 0.000000 8 Si 2.897986 1.969743 0.000000 9 C 3.357802 3.210269 1.888013 0.000000 10 C 4.329782 3.094134 1.879926 3.037056 0.000000 11 C 3.987126 3.193923 1.880684 3.019626 3.103527 12 Si 2.929963 1.937667 3.242187 4.880075 4.038630 13 C 4.489093 3.114778 3.661996 5.530334 3.601291 14 C 3.548370 3.075903 4.847919 6.279413 5.491946 15 C 3.706123 3.202710 4.003658 5.460851 5.203004 16 C 4.284791 5.789826 6.727639 6.119961 8.292447 17 H 2.151040 2.730935 3.264981 2.813585 4.179966 18 H 3.390533 4.653927 5.305950 4.414812 6.524300 19 H 3.388081 4.695987 5.891773 5.964944 7.582654 20 H 2.158217 2.818773 4.190649 4.968869 5.753427 21 H 2.104742 1.093549 2.441951 3.552114 2.923636 22 H 4.396795 4.120495 2.444690 1.089209 3.247457 23 H 3.146655 3.442308 2.528842 1.085921 4.012217 24 H 3.583476 3.514206 2.523231 1.086867 3.197282 25 H 5.176925 4.048369 2.464077 3.172679 1.088640 26 H 4.381627 3.272380 2.492334 3.267257 1.088575 27 H 4.771856 3.351621 2.520860 4.012557 1.084150 28 H 4.900918 4.118629 2.454048 3.171007 3.263552 29 H 4.425025 3.433363 2.526501 4.002787 3.382165 30 H 3.864621 3.456303 2.498537 3.217977 4.051528 31 H 5.309797 4.045995 4.703769 6.576245 4.647456 32 H 4.852470 3.432927 3.368996 5.246262 3.195469 33 H 4.704612 3.283405 3.859346 5.641643 3.365777 34 H 4.569146 4.035030 5.667888 7.210445 6.219939 35 H 3.811317 3.256077 5.036043 6.415438 5.386874 36 H 3.307554 3.323198 5.213868 6.411009 6.114773 37 H 4.036025 3.840596 4.922456 6.252743 6.177687 38 H 3.525107 3.225863 3.658407 4.874012 5.121790 39 H 4.696781 3.981329 4.488990 6.074791 5.448007 40 H 4.751949 6.222801 7.013757 6.166686 8.473293 41 H 4.749041 6.222563 6.990720 6.333581 8.676032 42 H 4.738907 6.229320 7.402181 6.976013 8.917115 11 12 13 14 15 11 C 0.000000 12 Si 3.599834 0.000000 13 C 3.885105 1.880216 0.000000 14 C 5.452249 1.886844 3.049751 0.000000 15 C 3.475173 1.895270 3.088537 3.079905 0.000000 16 C 7.482344 6.906639 8.670886 6.899616 6.997107 17 H 4.902596 4.609103 5.700803 5.176202 5.692441 18 H 6.572477 6.301029 7.748486 6.546754 6.962054 19 H 6.222314 5.162354 7.030670 5.146570 4.827617 20 H 4.412639 2.789821 4.649277 3.143210 2.519596 21 H 3.984881 2.475685 3.239854 3.193364 4.091890 22 H 3.095054 5.623863 6.049293 7.163004 6.061100 23 H 3.309132 5.080504 6.033828 6.389644 5.400043 24 H 3.990075 5.349138 5.959425 6.542682 6.197603 25 H 3.301605 4.991597 4.456668 6.536812 5.950282 26 H 4.050101 4.443955 4.104336 5.610309 5.849644 27 H 3.356034 3.762735 2.856119 5.186789 4.981879 28 H 1.088729 4.624715 4.654501 6.489131 4.501805 29 H 1.084680 3.239896 3.220512 5.118477 2.979001 30 H 1.087561 3.856828 4.540776 5.605020 3.307017 31 H 4.702130 2.454006 1.088754 3.179016 3.287558 32 H 3.257628 2.521207 1.085571 4.022928 3.306251 33 H 4.490800 2.501948 1.087330 3.291160 4.047320 34 H 6.035882 2.484685 3.241545 1.088463 3.275210 35 H 5.938091 2.494836 3.251259 1.088041 4.033642 36 H 5.832694 2.521638 4.021656 1.087717 3.322938 37 H 4.486243 2.505361 3.864742 3.015390 1.088507 38 H 2.874910 2.543413 3.759045 3.911629 1.084653 39 H 3.655575 2.476921 2.994435 3.685509 1.087795 40 H 7.921162 7.546138 9.228285 7.586351 7.791836 41 H 7.496855 7.247165 9.030396 7.393299 7.065372 42 H 8.179140 7.159792 8.965232 6.870226 7.275825 16 17 18 19 20 16 C 0.000000 17 H 4.567315 0.000000 18 H 2.619881 2.435645 0.000000 19 H 2.584866 4.847460 4.116797 0.000000 20 H 4.542143 4.276789 4.850951 2.425693 0.000000 21 H 6.205242 2.565252 4.741051 5.394832 3.681404 22 H 7.002416 3.857311 5.338333 6.858219 5.848071 23 H 5.273964 2.831986 3.852282 5.206736 4.561216 24 H 6.135208 2.347320 4.051378 6.327651 5.487271 25 H 8.938643 4.859241 7.107992 8.332589 6.586294 26 H 8.205869 3.803145 6.211811 7.747060 6.069952 27 H 8.933487 4.942637 7.309966 7.972226 5.922961 28 H 8.218427 5.505577 7.175661 7.134426 5.458374 29 H 8.120208 5.586505 7.337487 6.586801 4.522897 30 H 6.880278 4.991598 6.296356 5.540761 3.961730 31 H 9.354112 6.674786 8.625956 7.522942 5.118341 32 H 9.050736 5.950708 8.054283 7.450322 5.081840 33 H 8.930186 5.569697 7.754591 7.518893 5.237122 34 H 7.772088 6.257081 7.593976 5.830877 3.830110 35 H 7.200433 5.041129 6.549060 5.763832 3.933483 36 H 6.069258 5.042152 6.023658 4.280251 2.614498 37 H 6.809130 6.148430 7.130747 4.432012 2.337076 38 H 6.565539 5.444808 6.570325 4.494805 2.420802 39 H 8.066896 6.584568 7.986648 5.868572 3.601962 40 H 1.077644 4.535037 2.227179 3.621913 5.384595 41 H 1.079184 5.220516 3.386559 2.575888 4.709812 42 H 1.079385 5.170426 3.317890 2.670669 4.760555 21 22 23 24 25 21 H 0.000000 22 H 4.467601 0.000000 23 H 3.971169 1.747869 0.000000 24 H 3.546098 1.744680 1.763591 0.000000 25 H 3.962789 3.009516 4.209890 3.364460 0.000000 26 H 2.757528 3.618131 4.257988 3.057807 1.750901 27 H 3.159654 4.226757 4.916250 4.241705 1.749661 28 H 4.791065 2.860120 3.569986 4.139192 3.090466 29 H 4.196223 4.117406 4.327248 4.901230 3.672389 30 H 4.410998 3.360927 3.138021 4.265030 4.278378 31 H 4.192182 7.081885 7.027395 7.034555 5.451597 32 H 3.679446 5.584889 5.817603 5.782098 3.854890 33 H 3.036351 6.185457 6.264910 5.883443 4.276583 34 H 4.185809 8.038719 7.329392 7.535133 7.235700 35 H 2.994653 7.323148 6.639390 6.509670 6.467521 36 H 3.547608 7.362467 6.349858 6.658698 7.150692 37 H 4.686460 6.926520 6.067528 6.944505 6.972190 38 H 4.258899 5.403641 4.686962 5.718497 5.748257 39 H 4.791032 6.540754 6.116075 6.860699 6.107130 40 H 6.519404 7.012532 5.348519 6.026191 9.060455 41 H 6.782989 7.118850 5.380064 6.494247 9.255362 42 H 6.585170 7.909897 6.189721 6.965943 9.643555 26 27 28 29 30 26 H 0.000000 27 H 1.754713 0.000000 28 H 4.258704 3.590673 0.000000 29 H 4.382758 3.278741 1.748290 0.000000 30 H 4.906173 4.372690 1.748811 1.756556 0.000000 31 H 5.147413 3.822652 5.462513 3.886891 5.275346 32 H 3.931454 2.394938 3.864360 2.490652 4.049374 33 H 3.622676 2.556936 5.175453 3.979860 5.244956 34 H 6.414624 5.766088 7.059894 5.532625 6.189873 35 H 5.310819 5.073458 6.918430 5.663778 6.221598 36 H 6.193247 5.962680 6.903373 5.629493 5.802871 37 H 6.740365 5.967212 5.518160 4.047270 4.176505 38 H 5.832582 5.088134 3.873023 2.614131 2.433501 39 H 6.202926 5.057865 4.555777 2.878929 3.622001 40 H 8.288632 9.201612 8.574120 8.645355 7.383052 41 H 8.706139 9.322565 8.188408 8.149583 6.768165 42 H 8.793476 9.479364 8.988949 8.722852 7.596460 31 32 33 34 35 31 H 0.000000 32 H 1.748425 0.000000 33 H 1.749674 1.757924 0.000000 34 H 2.991308 4.234712 3.579769 0.000000 35 H 3.461962 4.283285 3.121177 1.752132 0.000000 36 H 4.196114 4.918569 4.302753 1.751723 1.754376 37 H 3.883573 4.253652 4.767413 3.049422 4.082452 38 H 4.140372 3.746605 4.683588 4.266321 4.811437 39 H 2.946439 3.031149 4.062565 3.628577 4.596018 40 H 9.983309 9.577906 9.396579 8.519272 7.773338 41 H 9.691358 9.328420 9.397627 8.210695 7.819809 42 H 9.565278 9.452673 9.207939 7.676939 7.149578 36 37 38 39 40 36 H 0.000000 37 H 2.993357 0.000000 38 H 4.007114 1.759052 0.000000 39 H 4.117974 1.744367 1.744314 0.000000 40 H 6.813401 7.696884 7.335856 8.858690 0.000000 41 H 6.568138 6.854997 6.515611 8.098037 1.762067 42 H 5.941735 6.948843 6.973738 8.353637 1.763522 41 42 41 H 0.000000 42 H 1.774736 0.000000 Interatomic angles: C1-C2-N3=121.3116 C2-N3-C4=119.3911 N3-C4-C5=121.6517 C2-C1-C6=121.2004 C1-C6-C7=120.3165 C6-C7-Si8=112.269 C7-Si8-C9=112.6253 C7-Si8-C10=106.9544 C9-Si8-C10=107.4187 C7-Si8-C11=112.0738 C9-Si8-C11=106.4969 C10-Si8-C11=111.2322 C6-C7-Si12=116.0157 Si8-C7-Si12=112.1442 C7-Si12-C13=109.3316 C7-Si12-C14=107.0703 C13-Si12-C14=108.1105 C7-Si12-C15=113.3471 C13-Si12-C15=109.7796 C14-Si12-C15=109.0429 C2-N3-C16=121.0285 C4-N3-C16=119.5799 C2-C1-H17=118.5767 C6-C1-H17=120.2143 C1-C2-H18=121.8265 N3-C2-H18=116.8613 N3-C4-H19=116.6561 C5-C4-H19=121.6922 C4-C5-H20=117.9604 C6-C7-H21=107.0243 Si8-C7-H21=101.8871 Si12-C7-H21=106.1477 Si8-C9-H22=107.336 Si8-C9-H23=113.7465 H22-C9-H23=106.9446 Si8-C9-H24=113.2618 H22-C9-H24=106.596 H23-C9-H24=108.5192 Si8-C10-H25=109.2938 Si8-C10-H26=111.3882 H25-C10-H26=107.0647 Si8-C10-H27=113.8044 H25-C10-H27=107.2707 H26-C10-H27=107.7259 Si8-C11-H28=108.5096 Si8-C11-H29=114.1579 H28-C11-H29=107.1045 Si8-C11-H30=111.8567 H28-C11-H30=106.9455 H29-C11-H30=107.926 Si12-C13-H31=108.5361 Si12-C13-H32=113.7303 H31-C13-H32=107.0512 Si12-C13-H33=112.1595 H31-C13-H33=107.0367 H32-C13-H33=108.0008 Si12-C14-H34=110.3548 Si12-C14-H35=111.1309 H34-C14-H35=107.2246 Si12-C14-H36=113.1747 H34-C14-H36=107.2114 H35-C14-H36=107.4775 Si12-C15-H37=111.3172 Si12-C15-H38=114.4303 H37-C15-H38=108.0832 Si12-C15-H39=109.2554 H37-C15-H39=106.5526 H38-C15-H39=106.8207 N3-C16-H40=108.8043 N3-C16-H41=109.0619 H40-C16-H41=109.5655 N3-C16-H42=109.086 H40-C16-H42=109.6845 H41-C16-H42=110.6076 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.767901 0.839480 -1.006578 2 6 0 -3.110499 0.794692 -0.785106 3 7 0 -3.654652 -0.128448 0.029180 4 6 0 -2.857738 -1.024405 0.636147 5 6 0 -1.507321 -1.027138 0.443973 6 6 0 -0.899476 -0.090876 -0.408435 7 6 0 0.588335 0.011556 -0.621445 8 14 0 1.339122 1.666149 0.139166 9 6 0 0.066696 3.056416 0.251793 10 6 0 2.696925 2.239173 -1.027940 11 6 0 2.001965 1.406541 1.879917 12 14 0 1.625884 -1.551516 -0.136829 13 6 0 3.433328 -1.255047 -0.561639 14 6 0 1.001083 -2.981643 -1.197273 15 6 0 1.465720 -2.021871 1.692149 16 6 0 -5.130401 -0.175298 0.263560 17 1 0 -1.383284 1.589164 -1.661578 18 1 0 -3.780621 1.489733 -1.242940 19 1 0 -3.335491 -1.734512 1.277798 20 1 0 -0.930836 -1.759499 0.959999 21 1 0 0.748746 0.162977 -1.692515 22 1 0 0.546154 3.895256 0.754629 23 1 0 -0.812395 2.798459 0.834787 24 1 0 -0.257859 3.420959 -0.719316 25 1 0 3.098202 3.187561 -0.674849 26 1 0 2.311903 2.409162 -2.031861 27 1 0 3.527834 1.547149 -1.105869 28 1 0 2.443995 2.340023 2.224232 29 1 0 2.769673 0.643815 1.953433 30 1 0 1.210148 1.153167 2.581071 31 1 0 3.979342 -2.186333 -0.420359 32 1 0 3.912019 -0.507456 0.063204 33 1 0 3.567763 -0.961295 -1.599870 34 1 0 1.583506 -3.880246 -1.002209 35 1 0 1.100814 -2.756814 -2.257150 36 1 0 -0.042143 -3.227792 -1.012295 37 1 0 0.895176 -2.940562 1.815976 38 1 0 1.012188 -1.257505 2.313861 39 1 0 2.455219 -2.214076 2.101106 40 1 0 -5.590159 0.653048 -0.250037 41 1 0 -5.321792 -0.095062 1.322601 42 1 0 -5.519929 -1.104531 -0.123567 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5678035 0.3047993 0.2362381 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1426.2109591757 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.66776944 A.U. after 11 cycles Convg = 0.8775D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000316031 -0.009395281 -0.000300381 2 6 -0.000087777 -0.000239256 0.000097960 3 7 0.000151894 0.000086889 -0.000056357 4 6 -0.000108987 0.000029616 0.000031445 5 6 0.000010571 0.000210216 -0.000315569 6 6 -0.000869015 0.010482666 0.000578607 7 6 0.003409321 0.005377844 0.000450623 8 14 -0.000047686 0.000039505 0.000040040 9 6 -0.000059366 0.000016473 -0.000100205 10 6 -0.000114145 0.000141211 -0.000009765 11 6 0.000068851 0.000003847 0.000049507 12 14 -0.002252029 -0.006563125 -0.000049118 13 6 0.000200530 0.000220516 0.000015429 14 6 0.000124546 0.000034292 0.000053510 15 6 -0.000213540 0.000110606 -0.000229114 16 6 -0.000095649 -0.000034701 0.000013893 17 1 0.000002965 -0.000105700 -0.000029650 18 1 -0.000004024 0.000073339 0.000031273 19 1 -0.000007130 -0.000076359 -0.000019927 20 1 -0.000080441 -0.000180915 0.000091250 21 1 -0.000107152 -0.000095098 0.000023219 22 1 -0.000081143 -0.000079204 -0.000021856 23 1 0.000062521 0.000057752 0.000015935 24 1 0.000098530 0.000017123 0.000118371 25 1 0.000001090 -0.000054284 -0.000048122 26 1 0.000004284 0.000006789 -0.000015176 27 1 0.000059436 -0.000058825 0.000013136 28 1 -0.000003962 -0.000019620 -0.000018453 29 1 0.000076137 -0.000094174 -0.000052246 30 1 0.000021232 0.000017218 -0.000076703 31 1 -0.000022227 -0.000017215 -0.000027278 32 1 0.000007927 0.000049261 -0.000050492 33 1 0.000005831 0.000018206 0.000066295 34 1 0.000032806 0.000033672 0.000059790 35 1 0.000022416 -0.000001393 -0.000113211 36 1 -0.000009226 -0.000054216 -0.000026521 37 1 -0.000158156 -0.000198542 -0.000154693 38 1 0.000050900 0.000105652 -0.000081597 39 1 0.000208771 0.000107267 0.000056692 40 1 -0.000016329 0.000018495 -0.000012571 41 1 0.000016190 -0.000013676 0.000019041 42 1 0.000017265 0.000023126 -0.000017011 ------------------------------------------------------------------- Cartesian Forces: Max 0.010482666 RMS 0.001515184 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000137( 1) 3 N 2 -0.000234( 2) 1 -0.001025( 42) 4 C 3 -0.000058( 3) 2 -0.000836( 43) 1 -0.000267( 82) 0 5 C 4 0.000221( 4) 3 -0.000110( 44) 2 0.000091( 83) 0 6 C 1 0.000060( 5) 2 -0.000493( 45) 3 -0.000194( 84) 0 7 C 6 0.000058( 6) 1 0.000069( 46) 2 -0.000200( 85) 0 8 Si 7 -0.000001( 7) 6 0.001043( 47) 1 0.000821( 86) 0 9 C 8 0.000000( 8) 7 -0.000061( 48) 6 0.000447( 87) 0 10 C 8 0.000068( 9) 7 -0.000018( 49) 6 -0.000071( 88) 0 11 C 8 0.000073( 10) 7 -0.000530( 50) 6 0.000601( 89) 0 12 Si 7 0.000054( 11) 6 0.001168( 51) 1 0.020912( 90) 0 13 C 12 -0.000024( 12) 7 0.000272( 52) 6 0.000956( 91) 0 14 C 12 0.000017( 13) 7 0.000650( 53) 6 0.000009( 92) 0 15 C 12 -0.000115( 14) 7 0.000547( 54) 6 -0.000680( 93) 0 16 C 3 0.000004( 15) 2 -0.000240( 55) 1 0.000038( 94) 0 17 H 1 0.000012( 16) 2 0.000055( 56) 3 -0.000187( 95) 0 18 H 2 0.000020( 17) 1 0.000049( 57) 6 -0.000126( 96) 0 19 H 4 -0.000017( 18) 3 0.000026( 58) 2 0.000138( 97) 0 20 H 5 -0.000113( 19) 4 -0.000093( 59) 3 0.000321( 98) 0 21 H 7 0.000129( 20) 6 -0.000136( 60) 1 0.000016( 99) 0 22 H 9 -0.000040( 21) 8 0.000031( 61) 7 0.000211( 100) 0 23 H 9 0.000050( 22) 8 -0.000054( 62) 7 0.000123( 101) 0 24 H 9 -0.000076( 23) 8 0.000118( 63) 7 0.000231( 102) 0 25 H 10 -0.000029( 24) 8 0.000132( 64) 7 0.000034( 103) 0 26 H 10 -0.000011( 25) 8 0.000028( 65) 7 -0.000001( 104) 0 27 H 10 0.000045( 26) 8 -0.000106( 66) 7 0.000093( 105) 0 28 H 11 -0.000007( 27) 8 -0.000022( 67) 7 -0.000047( 106) 0 29 H 11 0.000116( 28) 8 -0.000103( 68) 7 -0.000073( 107) 0 30 H 11 -0.000049( 29) 8 0.000132( 69) 7 0.000022( 108) 0 31 H 13 0.000001( 30) 12 0.000064( 70) 7 0.000046( 109) 0 32 H 13 0.000063( 31) 12 0.000056( 71) 7 0.000036( 110) 0 33 H 13 -0.000034( 32) 12 -0.000118( 72) 7 0.000034( 111) 0 34 H 14 -0.000012( 33) 12 -0.000011( 73) 7 0.000144( 112) 0 35 H 14 0.000013( 34) 12 -0.000062( 74) 7 0.000212( 113) 0 36 H 14 -0.000021( 35) 12 0.000113( 75) 7 0.000028( 114) 0 37 H 15 -0.000094( 36) 12 -0.000535( 76) 7 0.000208( 115) 0 38 H 15 0.000036( 37) 12 0.000148( 77) 7 -0.000220( 116) 0 39 H 15 0.000084( 38) 12 0.000458( 78) 7 -0.000079( 117) 0 40 H 16 0.000013( 39) 3 -0.000036( 79) 2 -0.000033( 118) 0 41 H 16 0.000004( 40) 3 0.000038( 80) 2 -0.000041( 119) 0 42 H 16 -0.000018( 41) 3 -0.000024( 81) 2 0.000049( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.020911995 RMS 0.001930185 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 8 out of a maximum of 130 on scan point 9 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 3 4 5 6 7 8 Trust test= 9.28D-01 RLast= 1.14D-01 DXMaxT set to 1.41D-01 Eigenvalues --- -0.00047 0.00045 0.00216 0.00567 0.00626 Eigenvalues --- 0.00767 0.01163 0.02329 0.03597 0.04092 Eigenvalues --- 0.05132 0.06728 0.07584 0.07716 0.07803 Eigenvalues --- 0.07982 0.08020 0.08171 0.08271 0.08312 Eigenvalues --- 0.08377 0.08678 0.09219 0.09301 0.09606 Eigenvalues --- 0.09908 0.10595 0.13079 0.13241 0.15910 Eigenvalues --- 0.16850 0.17713 0.17835 0.18321 0.18588 Eigenvalues --- 0.18701 0.19333 0.19614 0.19884 0.20083 Eigenvalues --- 0.20550 0.20894 0.21271 0.21792 0.22221 Eigenvalues --- 0.23082 0.24327 0.26334 0.27653 0.28287 Eigenvalues --- 0.29932 0.30119 0.30233 0.30637 0.31115 Eigenvalues --- 0.31468 0.31623 0.31744 0.32333 0.32478 Eigenvalues --- 0.32681 0.32962 0.33131 0.33599 0.33754 Eigenvalues --- 0.33791 0.34119 0.34218 0.34573 0.35101 Eigenvalues --- 0.35137 0.35747 0.36186 0.36404 0.37623 Eigenvalues --- 0.37887 0.38335 0.38352 0.38379 0.38405 Eigenvalues --- 0.38442 0.38502 0.38524 0.38559 0.38587 Eigenvalues --- 0.38616 0.38758 0.38987 0.39199 0.39289 Eigenvalues --- 0.39467 0.39549 0.39878 0.40075 0.40579 Eigenvalues --- 0.40760 0.41153 0.41245 0.41315 0.41547 Eigenvalues --- 0.41620 0.43933 0.44744 0.46574 0.47271 Eigenvalues --- 0.49062 0.49736 0.50305 0.51851 0.56242 Eigenvalues --- 0.58204 0.60406 0.61852 0.76027 0.84090 Eigenvalues --- 0.96091 2.12053 3.47139 24.160191000.00000 RFO step: Lambda=-5.59125599D-04. Quartic linear search produced a step of -0.02142. Maximum step size ( 0.141) exceeded in Quadratic search. -- Step size scaled by 0.059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57282 -0.00014 0.00002 -0.00001 0.00002 2.57284 r2 2.54332 -0.00023 -0.00001 0.00009 0.00008 2.54340 r3 2.53971 -0.00006 -0.00003 -0.00024 -0.00027 2.53944 r4 2.57763 0.00022 0.00005 0.00023 0.00029 2.57792 r5 2.65740 0.00006 -0.00001 0.00012 0.00011 2.65751 r6 2.84681 0.00006 0.00035 0.00003 0.00038 2.84719 r7 3.72227 0.00000 -0.00014 0.00141 0.00127 3.72354 r8 3.56783 0.00000 0.00006 0.00003 0.00010 3.56792 r9 3.55255 0.00007 0.00002 -0.00025 -0.00023 3.55231 r10 3.55398 0.00007 -0.00003 0.00024 0.00021 3.55419 r11 3.66166 0.00005 0.00005 -0.00098 -0.00093 3.66073 r12 3.55309 -0.00002 0.00003 -0.00001 0.00001 3.55311 r13 3.56562 0.00002 -0.00001 -0.00029 -0.00030 3.56532 r14 3.58154 -0.00011 0.00007 -0.00019 -0.00011 3.58143 r15 2.82510 0.00000 0.00002 0.00003 0.00005 2.82515 r16 2.01677 0.00001 0.00000 0.00005 0.00005 2.01683 r17 2.01923 0.00002 0.00000 0.00000 0.00000 2.01923 r18 2.02140 -0.00002 0.00000 0.00000 0.00000 2.02140 r19 2.01322 -0.00011 -0.00003 -0.00030 -0.00033 2.01289 r20 2.06651 0.00013 0.00008 0.00040 0.00049 2.06699 r21 2.05831 -0.00004 0.00000 -0.00011 -0.00011 2.05820 r22 2.05209 0.00005 -0.00001 0.00021 0.00020 2.05229 r23 2.05388 -0.00008 0.00000 -0.00017 -0.00017 2.05371 r24 2.05723 -0.00003 0.00000 0.00001 0.00001 2.05724 r25 2.05711 -0.00001 0.00000 0.00000 0.00000 2.05711 r26 2.04875 0.00004 -0.00003 -0.00005 -0.00008 2.04867 r27 2.05740 -0.00001 -0.00001 0.00007 0.00006 2.05746 r28 2.04975 0.00012 0.00001 0.00008 0.00009 2.04983 r29 2.05519 -0.00005 0.00001 -0.00007 -0.00006 2.05513 r30 2.05745 0.00000 0.00000 0.00003 0.00003 2.05748 r31 2.05143 0.00006 0.00000 0.00015 0.00015 2.05158 r32 2.05476 -0.00003 -0.00001 -0.00015 -0.00016 2.05460 r33 2.05690 -0.00001 0.00000 0.00002 0.00002 2.05691 r34 2.05610 0.00001 0.00000 0.00004 0.00004 2.05614 r35 2.05549 -0.00002 0.00000 -0.00004 -0.00004 2.05545 r36 2.05698 -0.00009 0.00000 -0.00014 -0.00014 2.05684 r37 2.04970 0.00004 0.00006 -0.00051 -0.00044 2.04925 r38 2.05563 0.00008 -0.00006 0.00089 0.00083 2.05646 r39 2.03645 0.00001 0.00000 0.00001 0.00001 2.03646 r40 2.03936 0.00000 0.00000 -0.00013 -0.00013 2.03923 r41 2.03974 -0.00002 0.00000 0.00011 0.00011 2.03985 a1 2.11729 -0.00102 -0.00003 -0.00033 -0.00036 2.11692 a2 2.08377 -0.00084 0.00002 0.00008 0.00009 2.08386 a3 2.12322 -0.00011 0.00000 0.00022 0.00022 2.12344 a4 2.11535 -0.00049 0.00001 0.00017 0.00017 2.11552 a5 2.09992 0.00007 -0.00011 -0.00050 -0.00061 2.09931 a6 1.95946 0.00104 0.00014 0.00099 0.00113 1.96060 a7 1.96568 -0.00006 0.00007 0.00054 0.00061 1.96629 a8 1.86671 -0.00002 0.00014 0.00095 0.00110 1.86780 a9 1.95606 -0.00053 -0.00021 0.00034 0.00014 1.95619 a10 2.02486 0.00117 -0.00010 0.00058 0.00048 2.02533 a11 1.90820 0.00027 0.00008 0.00103 0.00111 1.90931 a12 1.86873 0.00065 -0.00012 0.00042 0.00031 1.86904 a13 1.97828 0.00055 0.00032 0.00233 0.00265 1.98093 a14 2.11235 -0.00024 0.00000 -0.00024 -0.00024 2.11211 a15 2.06955 0.00006 -0.00003 0.00020 0.00017 2.06973 a16 2.12627 0.00005 0.00002 0.00032 0.00034 2.12661 a17 2.03603 0.00003 0.00000 -0.00004 -0.00004 2.03600 a18 2.05880 -0.00009 -0.00002 -0.00021 -0.00024 2.05856 a19 1.86793 -0.00014 -0.00035 -0.00024 -0.00060 1.86733 a20 1.87337 0.00003 -0.00011 0.00038 0.00027 1.87364 a21 1.98525 -0.00005 0.00015 -0.00223 -0.00207 1.98318 a22 1.97679 0.00012 -0.00003 0.00179 0.00176 1.97855 a23 1.90754 0.00013 -0.00007 -0.00034 -0.00041 1.90713 a24 1.94409 0.00003 -0.00004 0.00060 0.00056 1.94465 a25 1.98626 -0.00011 0.00011 -0.00048 -0.00036 1.98590 a26 1.89385 -0.00002 0.00014 -0.00074 -0.00060 1.89325 a27 1.99243 -0.00010 -0.00015 0.00063 0.00048 1.99291 a28 1.95227 0.00013 -0.00004 0.00001 -0.00003 1.95224 a29 1.89431 0.00006 -0.00007 -0.00025 -0.00031 1.89400 a30 1.98497 0.00006 -0.00006 0.00054 0.00048 1.98545 a31 1.95755 -0.00012 0.00010 -0.00027 -0.00016 1.95739 a32 1.92605 -0.00001 -0.00006 0.00074 0.00068 1.92673 a33 1.93960 -0.00006 -0.00004 -0.00156 -0.00160 1.93800 a34 1.97527 0.00011 0.00009 0.00066 0.00075 1.97602 a35 1.94285 -0.00054 -0.00025 -0.00109 -0.00134 1.94151 a36 1.99719 0.00015 -0.00002 0.00065 0.00063 1.99782 a37 1.90687 0.00046 0.00029 0.00034 0.00062 1.90749 a38 1.89899 -0.00004 0.00000 -0.00007 -0.00007 1.89892 a39 1.90349 0.00004 -0.00001 -0.00019 -0.00020 1.90328 a40 1.90391 -0.00002 -0.00001 0.00019 0.00018 1.90409 d1 -0.00010 -0.00027 0.00002 -0.00031 -0.00029 -0.00039 d2 -0.00502 0.00009 0.00003 0.00021 0.00023 -0.00479 d3 0.01718 -0.00019 0.00005 0.00073 0.00078 0.01796 d4 3.18589 -0.00020 -0.00011 0.00156 0.00145 3.18734 d6 5.83479 0.00045 -0.00030 0.00467 0.00437 5.83916 d7 3.77911 -0.00007 -0.00013 0.00328 0.00315 3.78226 d8 1.64714 0.00060 -0.00022 0.00441 0.00418 1.65133 d10 3.08963 0.00096 0.00048 0.00586 0.00633 3.09597 d11 1.04946 0.00001 0.00048 0.00493 0.00541 1.05487 d12 5.23328 -0.00068 0.00018 0.00439 0.00457 5.23785 d13 3.14592 0.00004 -0.00003 0.00348 0.00345 3.14938 d14 3.14024 -0.00019 -0.00007 -0.00032 -0.00039 3.13985 d15 3.15368 -0.00013 0.00001 0.00002 0.00003 3.15371 d16 3.13584 0.00014 0.00004 0.00037 0.00041 3.13625 d17 3.13411 0.00032 -0.00002 0.00010 0.00008 3.13418 d18 5.46699 0.00002 -0.00009 -0.00117 -0.00126 5.46573 d19 3.06220 0.00021 0.00002 0.00631 0.00633 3.06853 d20 1.00111 0.00012 -0.00002 0.00712 0.00710 1.00820 d21 5.11085 0.00023 -0.00014 0.00761 0.00747 5.11832 d22 3.08129 0.00003 0.00012 -0.00131 -0.00119 3.08010 d23 1.02005 0.00000 0.00020 -0.00163 -0.00143 1.01862 d24 5.17365 0.00009 0.00012 -0.00208 -0.00196 5.17168 d25 3.09464 -0.00005 -0.00020 -0.00772 -0.00792 3.08672 d26 1.01165 -0.00007 -0.00018 -0.00801 -0.00820 1.00345 d27 5.14959 0.00002 -0.00008 -0.00838 -0.00845 5.14114 d28 3.28281 0.00005 -0.00048 0.01070 0.01022 3.29303 d29 1.20539 0.00004 -0.00039 0.01034 0.00995 1.21534 d30 5.34314 0.00003 -0.00047 0.00981 0.00934 5.35248 d31 3.09321 0.00014 -0.00048 0.02861 0.02813 3.12134 d32 1.01948 0.00021 -0.00042 0.02916 0.02874 1.04822 d33 5.19006 0.00003 -0.00049 0.03048 0.03000 5.22006 d34 1.90995 0.00021 0.00095 -0.05209 -0.05114 1.85881 d35 -0.23512 -0.00022 0.00101 -0.05445 -0.05344 -0.28856 d36 3.95903 -0.00008 0.00092 -0.05520 -0.05428 3.90475 d37 -0.06898 -0.00003 0.00031 -0.05243 -0.05212 -0.12110 d38 4.12908 -0.00004 0.00031 -0.05117 -0.05086 4.07822 d39 2.01890 0.00005 0.00031 -0.05119 -0.05088 1.96803 d5 7.40410 0.00082 -0.00012 -0.00329 -0.00341 7.40069 d9 3.40339 0.02091 0.00000 0.00000 0.00000 3.40339 Item Value Threshold Converged? Maximum Force 0.001168 0.002500 YES RMS Force 0.000286 0.001667 YES Maximum Displacement 0.054282 0.010000 NO RMS Displacement 0.012802 0.006667 NO Predicted change in Energy=-3.783686D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.361487( 1) 3 3 N 2 1.345907( 2) 1 121.291( 42) 4 4 C 3 1.343813( 3) 2 119.396( 43) 1 -0.023( 82) 0 5 5 C 4 1.364176( 4) 3 121.664( 44) 2 -0.274( 83) 0 6 6 C 1 1.406293( 5) 2 121.210( 45) 3 1.029( 84) 0 7 7 C 6 1.506668( 6) 1 120.282( 46) 2 182.621( 85) 0 8 8 Si 7 1.970413( 7) 6 112.334( 47) 1 424.028( 86) 0 9 9 C 8 1.888064( 8) 7 112.660( 48) 6 334.559( 87) 0 10 10 C 8 1.879802( 9) 7 107.017( 49) 6 216.707( 88) 0 11 11 C 8 1.880796( 10) 7 112.082( 50) 6 94.614( 89) 0 12 12 Si 7 1.937177( 11) 6 116.043( 51) 1 195.000( 90) 0 13 13 C 12 1.880223( 12) 7 109.396( 52) 6 177.386( 91) 0 14 14 C 12 1.886686( 13) 7 107.088( 53) 6 60.440( 92) 0 15 15 C 12 1.895211( 14) 7 113.499( 54) 6 300.107( 93) 0 16 16 C 3 1.495007( 15) 2 121.015( 55) 1 180.446( 94) 0 17 17 H 1 1.067260( 16) 2 118.587( 56) 3 179.900( 95) 0 18 18 H 2 1.068529( 17) 1 121.846( 57) 6 180.694( 96) 0 19 19 H 4 1.069679( 18) 3 116.654( 58) 2 179.694( 97) 0 20 20 H 5 1.065176( 19) 4 117.947( 59) 3 179.576( 98) 0 21 21 H 7 1.093806( 20) 6 106.990( 60) 1 313.163( 99) 0 22 22 H 9 1.089152( 21) 8 107.351( 61) 7 175.814(100) 0 23 23 H 9 1.086026( 22) 8 113.628( 62) 7 57.766(101) 0 24 24 H 9 1.086779( 23) 8 113.362( 63) 7 293.258(102) 0 25 25 H 10 1.088645( 24) 8 109.270( 64) 7 176.477(103) 0 26 26 H 10 1.088577( 25) 8 111.420( 65) 7 58.363(104) 0 27 27 H 10 1.084108( 26) 8 113.784( 66) 7 296.316(105) 0 28 28 H 11 1.088760( 27) 8 108.475( 67) 7 176.856(106) 0 29 29 H 11 1.084725( 28) 8 114.186( 68) 7 57.494(107) 0 30 30 H 11 1.087528( 29) 8 111.855( 69) 7 294.566(108) 0 31 31 H 13 1.088771( 30) 12 108.518( 70) 7 188.677(109) 0 32 32 H 13 1.085648( 31) 12 113.758( 71) 7 69.634(110) 0 33 33 H 13 1.087246( 32) 12 112.150( 72) 7 306.674(111) 0 34 34 H 14 1.088472( 33) 12 110.394( 73) 7 178.840(112) 0 35 35 H 14 1.088060( 34) 12 111.039( 74) 7 60.059(113) 0 36 36 H 14 1.087698( 35) 12 113.218( 75) 7 299.087(114) 0 37 37 H 15 1.088432( 36) 12 111.240( 76) 7 106.502(115) 0 38 38 H 15 1.084417( 37) 12 114.467( 77) 7 -16.533(116) 0 39 39 H 15 1.088233( 38) 12 109.291( 78) 7 223.725(117) 0 40 40 H 16 1.077650( 39) 3 108.800( 79) 2 -6.939(118) 0 41 41 H 16 1.079113( 40) 3 109.050( 80) 2 233.665(119) 0 42 42 H 16 1.079444( 41) 3 109.096( 81) 2 112.760(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.361487 3 7 0 1.150135 0.000000 2.060527 4 6 0 2.321886 -0.000462 1.402626 5 6 0 2.377859 -0.006489 0.039612 6 6 0 1.202567 -0.021606 -0.728716 7 6 0 1.179926 0.038317 -2.234022 8 14 0 0.439515 1.736694 -2.904719 9 6 0 -0.737002 2.553516 -1.674518 10 6 0 -0.552717 1.332432 -4.449292 11 6 0 1.785097 2.997973 -3.273469 12 14 0 2.827920 -0.446546 -3.129388 13 6 0 2.568799 -0.384857 -4.990648 14 6 0 3.215580 -2.229588 -2.649739 15 6 0 4.297048 0.653081 -2.655776 16 6 0 1.142957 -0.009976 3.555484 17 1 0 -0.937153 -0.001633 -0.510671 18 1 0 -0.907667 0.005309 1.925285 19 1 0 3.208338 0.004669 2.001281 20 1 0 3.338464 0.000461 -0.420595 21 1 0 0.428456 -0.681382 -2.571275 22 1 0 -1.033568 3.512782 -2.096549 23 1 0 -0.283683 2.758724 -0.709198 24 1 0 -1.651721 1.989270 -1.513261 25 1 0 -1.031333 2.238735 -4.816293 26 1 0 -1.344621 0.616321 -4.236988 27 1 0 0.044973 0.933078 -5.260817 28 1 0 1.318178 3.888537 -3.690939 29 1 0 2.526384 2.660392 -3.989822 30 1 0 2.307973 3.307541 -2.371535 31 1 0 3.447713 -0.805683 -5.476280 32 1 0 2.439526 0.619831 -5.381188 33 1 0 1.715533 -0.980492 -5.305703 34 1 0 4.126110 -2.565536 -3.142534 35 1 0 2.416024 -2.899825 -2.958556 36 1 0 3.359226 -2.364320 -1.580019 37 1 0 4.991012 0.125003 -2.004444 38 1 0 4.023365 1.585481 -2.174436 39 1 0 4.854941 0.913794 -3.553014 40 1 0 0.128128 0.106882 3.898698 41 1 0 1.742300 0.811757 3.916075 42 1 0 1.539675 -0.951340 3.904263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361487 0.000000 3 N 2.359784 1.345907 0.000000 4 C 2.712658 2.322251 1.343813 0.000000 5 C 2.378198 2.720590 2.364624 1.364176 0.000000 6 C 1.406293 2.411552 2.789819 2.407476 1.404232 7 C 2.526766 3.784360 4.294823 3.811927 2.570304 8 Si 3.412722 4.627072 5.307990 5.011413 3.932550 9 C 3.141278 4.034966 4.902274 5.034721 4.381122 10 C 4.677293 5.987155 6.859505 6.654689 5.525508 11 C 4.784351 5.801486 6.151629 5.580737 4.511615 12 Si 4.241415 5.325832 5.472621 4.581944 3.230908 13 C 5.626136 6.862686 7.202762 6.409577 5.048082 14 C 4.725689 5.603656 5.605688 4.710558 3.588392 15 C 5.093553 5.918576 5.707284 4.560593 3.373934 16 C 3.734690 2.473878 1.495007 2.454539 3.726439 17 H 1.067260 2.093617 3.311771 3.779159 3.360378 18 H 2.128523 1.068529 2.062248 3.271577 3.788216 19 H 3.781347 3.271513 2.059061 1.069679 2.130251 20 H 3.364854 3.784331 3.308285 2.087478 1.065176 21 H 2.694311 4.014284 4.736949 4.454281 3.327519 22 H 4.219410 5.036459 5.864254 5.987168 5.346614 23 H 2.862516 3.461036 4.163865 4.343029 3.910361 24 H 2.995887 3.866465 4.957777 5.315165 4.757309 25 H 5.410384 6.651357 7.553899 7.411682 6.343771 26 H 4.487753 5.790577 6.801643 6.754920 5.703863 27 H 5.343112 6.687867 7.462847 7.103330 5.866829 28 H 5.520991 6.510401 6.944661 6.486613 5.496468 29 H 5.420238 6.488205 6.751183 6.016681 4.834320 30 H 4.678754 5.495636 5.650096 5.018701 4.098939 31 H 6.521157 7.700059 7.920318 7.016780 5.675241 32 H 5.940763 7.197163 7.577984 6.813130 5.457211 33 H 5.661705 6.953837 7.452677 6.806600 5.473550 34 H 5.786387 6.625176 6.519988 5.522074 4.441976 35 H 4.795749 5.736630 5.933182 5.237851 4.166757 36 H 4.401235 5.052412 4.870695 3.944626 3.024178 37 H 5.379928 6.021239 5.593921 4.329908 3.320245 38 H 4.840391 5.586051 5.357622 4.266804 3.184975 39 H 6.085177 6.968342 6.787668 5.640088 4.459799 40 H 3.902267 2.542692 2.105896 3.324827 4.468410 41 H 4.362362 3.196948 2.110135 2.704265 4.012534 42 H 4.303362 3.121115 2.110961 2.788228 4.065812 6 7 8 9 10 6 C 0.000000 7 C 1.506668 0.000000 8 Si 2.899803 1.970413 0.000000 9 C 3.359721 3.211524 1.888064 0.000000 10 C 4.330949 3.095837 1.879802 3.037166 0.000000 11 C 3.991612 3.194722 1.880796 3.019135 3.101929 12 Si 2.930114 1.937177 3.243684 4.881156 4.041734 13 C 4.490279 3.115611 3.658678 5.528026 3.603611 14 C 3.552146 3.075728 4.847984 6.281087 5.488756 15 C 3.707368 3.205037 4.014568 5.469569 5.215212 16 C 4.284630 5.789825 6.729035 6.120348 8.291791 17 H 2.150894 2.730120 3.263199 2.814852 4.176153 18 H 3.390801 4.653919 5.304859 4.413737 6.520925 19 H 3.387728 4.696103 5.893653 5.964381 7.584088 20 H 2.158120 2.819440 4.193959 4.969894 5.757242 21 H 2.104656 1.093806 2.440983 3.553454 2.923199 22 H 4.400359 4.121937 2.444913 1.089152 3.243539 23 H 3.152706 3.444975 2.527424 1.086026 4.011856 24 H 3.578560 3.513394 2.524524 1.086779 3.203049 25 H 5.177618 4.049645 2.463646 3.171193 1.088645 26 H 4.382133 3.274034 2.492652 3.269277 1.088577 27 H 4.774032 3.354132 2.520448 4.012336 1.084108 28 H 4.906867 4.118970 2.453695 3.173641 3.257149 29 H 4.424976 3.430898 2.526992 4.002717 3.384591 30 H 3.873498 3.461102 2.498596 3.213450 4.049899 31 H 5.309879 4.045668 4.703813 6.576431 4.650772 32 H 4.856646 3.439391 3.373474 5.250607 3.213993 33 H 4.704403 3.280255 3.843963 5.629356 3.350823 34 H 4.565654 4.035523 5.670690 7.211770 6.228418 35 H 3.837813 3.268878 5.040515 6.428784 5.380308 36 H 3.296089 3.309038 5.205560 6.401025 6.099344 37 H 4.000162 3.818979 4.911636 6.230303 6.178034 38 H 3.553834 3.237656 3.660623 4.883452 5.116594 39 H 4.710781 4.001492 4.537999 6.122684 5.497393 40 H 4.752251 6.222639 7.002838 6.147781 8.464896 41 H 4.749726 6.224000 7.005426 6.358884 8.690085 42 H 4.737357 6.227952 7.402576 6.970659 8.909299 11 12 13 14 15 11 C 0.000000 12 Si 3.601798 0.000000 13 C 3.873813 1.880223 0.000000 14 C 5.455522 1.886686 3.049789 0.000000 15 C 3.491412 1.895211 3.084767 3.078862 0.000000 16 C 7.489640 6.907764 8.672365 6.908490 6.997691 17 H 4.903197 4.607754 5.701645 5.175383 5.694470 18 H 6.575261 6.301468 7.750365 6.551853 6.963819 19 H 6.229645 5.164502 7.031914 5.159840 4.826376 20 H 4.420059 2.792496 4.650402 3.155520 2.518100 21 H 3.983868 2.474684 3.243818 3.189225 4.093157 22 H 3.097587 5.626199 6.045200 7.164921 6.075038 23 H 3.303419 5.080664 6.029060 6.394826 5.404257 24 H 3.990932 5.349042 5.961669 6.540716 6.203112 25 H 3.299853 4.995019 4.458092 6.534228 5.964376 26 H 4.049169 4.445960 4.109163 5.604819 5.859182 27 H 3.352816 3.767113 2.860007 5.183911 4.994474 28 H 1.088760 4.624673 4.638447 6.489660 4.518120 29 H 1.084725 3.237951 3.205775 5.116905 2.990690 30 H 1.087528 3.864951 4.534488 5.617913 3.329169 31 H 4.699411 2.453777 1.088771 3.173440 3.287035 32 H 3.244429 2.521629 1.085648 4.022718 3.298389 33 H 4.467997 2.501770 1.087246 3.296138 4.044119 34 H 6.037393 2.485074 3.255166 1.088472 3.259700 35 H 5.939803 2.493476 3.236943 1.088060 4.031510 36 H 5.839507 2.522040 4.021869 1.087698 3.337884 37 H 4.488014 2.504224 3.878722 3.018720 1.088432 38 H 2.865807 2.543650 3.732164 3.928509 1.084417 39 H 3.721006 2.477659 2.996620 3.658450 1.088233 40 H 7.908473 7.549116 9.231422 7.607463 7.787128 41 H 7.514714 7.238816 9.024672 7.384461 7.052740 42 H 8.196167 7.168448 8.972148 6.884586 7.294613 16 17 18 19 20 16 C 0.000000 17 H 4.567334 0.000000 18 H 2.619702 2.436144 0.000000 19 H 2.584872 4.847169 4.116707 0.000000 20 H 4.541978 4.276567 4.851062 2.425373 0.000000 21 H 6.204713 2.563794 4.740867 5.395061 3.682185 22 H 7.006608 3.856867 5.337918 6.862423 5.853195 23 H 5.280957 2.843591 3.861496 5.208237 4.561936 24 H 6.123674 2.340831 4.038974 6.317502 5.481900 25 H 8.937051 4.854534 7.102982 8.333378 6.589929 26 H 8.203835 3.799123 6.207888 7.747230 6.072514 27 H 8.934320 4.939853 7.308100 7.975393 5.928289 28 H 8.230416 5.507635 7.181630 7.145524 5.467526 29 H 8.122584 5.584529 7.336938 6.588721 4.524830 30 H 6.891497 4.994426 6.301407 5.553480 3.975532 31 H 9.355095 6.673142 8.626134 7.525150 5.120718 32 H 9.052174 5.959037 8.060142 7.447843 5.079291 33 H 8.932546 5.566619 7.755009 7.522702 5.240273 34 H 7.764890 6.255952 7.591504 5.822979 3.822784 35 H 7.239105 5.063147 6.583207 5.802054 3.962803 36 H 6.068622 5.018433 6.009049 4.296579 2.633797 37 H 6.763028 6.114781 7.088830 4.386142 2.292380 38 H 6.608647 5.467521 6.604523 4.538706 2.461166 39 H 8.072355 6.606225 8.002796 5.864128 3.598045 40 H 1.077650 4.537525 2.231042 3.619162 5.382739 41 H 1.079113 5.238048 3.411148 2.543049 4.691764 42 H 1.079444 5.150560 3.289531 2.705500 4.779745 21 22 23 24 25 21 H 0.000000 22 H 4.466978 0.000000 23 H 3.976029 1.748049 0.000000 24 H 3.546677 1.744542 1.763549 0.000000 25 H 3.962092 3.003366 4.206851 3.370035 0.000000 26 H 2.757252 3.614930 4.261547 3.065614 1.750991 27 H 3.160249 4.222643 4.915102 4.247174 1.749508 28 H 4.788466 2.866004 3.568363 4.143645 3.083581 29 H 4.192974 4.121203 4.320722 4.903093 3.676711 30 H 4.414067 3.359112 3.127498 4.260710 4.274360 31 H 4.191708 7.081920 7.025196 7.037152 5.455815 32 H 3.692312 5.587522 5.815344 5.794354 3.871281 33 H 3.036961 6.168123 6.253516 5.877118 4.260073 34 H 4.189154 8.041288 7.329061 7.535524 7.244426 35 H 3.003648 7.332413 6.660871 6.522169 6.460670 36 H 3.521971 7.355526 6.346234 6.638358 7.137127 37 H 4.667812 6.912387 6.036270 6.916839 6.974453 38 H 4.268433 5.412312 4.698306 5.727722 5.740742 39 H 4.806470 6.599285 6.156014 6.903180 6.164378 40 H 6.524731 6.992330 5.332407 6.000045 9.046558 41 H 6.785379 7.152107 5.411880 6.510269 9.272732 42 H 6.575735 7.909470 6.194614 6.941309 9.635080 26 27 28 29 30 26 H 0.000000 27 H 1.754860 0.000000 28 H 4.253947 3.580545 0.000000 29 H 4.384518 3.279701 1.748552 0.000000 30 H 4.905509 4.371177 1.748736 1.756519 0.000000 31 H 5.150185 3.827316 5.455094 3.882277 5.277978 32 H 3.953350 2.417953 3.846921 2.471302 4.037215 33 H 3.613379 2.540578 5.145172 3.955384 5.229489 34 H 6.422690 5.777811 7.059765 5.530582 6.196216 35 H 5.304727 5.060971 6.915454 5.656121 6.235997 36 H 6.170080 5.950241 6.907972 5.634580 5.822510 37 H 6.735421 5.976642 5.522514 4.055158 4.178756 38 H 5.831695 5.077300 3.862885 2.586892 2.438628 39 H 6.244268 5.104189 4.623506 2.943396 3.689575 40 H 8.283593 9.197077 8.562694 8.631384 7.369651 41 H 8.720075 9.333327 8.216637 8.156927 6.788443 42 H 8.778195 9.475435 9.008916 8.736978 7.623253 31 32 33 34 35 31 H 0.000000 32 H 1.748592 0.000000 33 H 1.749315 1.758095 0.000000 34 H 3.000613 4.242959 3.605905 0.000000 35 H 3.433475 4.272901 3.111853 1.752139 0.000000 36 H 4.197383 4.919338 4.300864 1.752156 1.754070 37 H 3.911724 4.261143 4.780083 3.046687 4.085399 38 H 4.117185 3.704631 4.659951 4.263650 4.828702 39 H 2.938680 3.043495 4.064003 3.578466 4.565675 40 H 9.987123 9.577159 9.403364 8.526701 7.829220 41 H 9.681987 9.325346 9.394364 8.180013 7.841575 42 H 9.573736 9.460334 9.211692 7.678061 7.187689 36 37 38 39 40 36 H 0.000000 37 H 3.006591 0.000000 38 H 4.049116 1.760180 0.000000 39 H 4.108028 1.743208 1.744465 0.000000 40 H 6.823722 7.648207 7.364922 8.861257 0.000000 41 H 6.550494 6.788101 6.549522 8.092357 1.761448 42 H 5.948498 6.926981 7.039514 8.371421 1.764180 41 42 41 H 0.000000 42 H 1.774742 0.000000 Interatomic angles: C1-C2-N3=121.2908 C2-N3-C4=119.3964 N3-C4-C5=121.6641 C2-C1-C6=121.2104 C1-C6-C7=120.2817 C6-C7-Si8=112.3339 C7-Si8-C9=112.6601 C7-Si8-C10=107.0173 C9-Si8-C10=107.4273 C7-Si8-C11=112.0816 C9-Si8-C11=106.4653 C10-Si8-C11=111.1465 C6-C7-Si12=116.043 Si8-C7-Si12=112.2149 C7-Si12-C13=109.3955 C7-Si12-C14=107.0878 C13-Si12-C14=108.1188 C7-Si12-C15=113.499 C13-Si12-C15=109.5831 C14-Si12-C15=108.9978 C2-N3-C16=121.0149 C4-N3-C16=119.5871 C2-C1-H17=118.5867 C6-C1-H17=120.1933 C1-C2-H18=121.8461 N3-C2-H18=116.8624 N3-C4-H19=116.6541 C5-C4-H19=121.6818 C4-C5-H20=117.9469 C6-C7-H21=106.9901 Si8-C7-H21=101.7725 Si12-C7-H21=106.0971 Si8-C9-H22=107.3515 Si8-C9-H23=113.6277 H22-C9-H23=106.9571 Si8-C9-H24=113.3623 H22-C9-H24=106.5941 H23-C9-H24=108.5142 Si8-C10-H25=109.2702 Si8-C10-H26=111.4205 H25-C10-H26=107.0723 Si8-C10-H27=113.7836 H25-C10-H27=107.2596 H26-C10-H27=107.7419 Si8-C11-H28=108.4751 Si8-C11-H29=114.1855 H28-C11-H29=107.1224 Si8-C11-H30=111.8553 H28-C11-H30=106.9391 H29-C11-H30=107.9218 Si12-C13-H31=108.5182 Si12-C13-H32=113.758 H31-C13-H32=107.0593 Si12-C13-H33=112.15 H31-C13-H33=107.0096 H32-C13-H33=108.0167 Si12-C14-H34=110.3937 Si12-C14-H35=111.0393 H34-C14-H35=107.2232 Si12-C14-H36=113.2176 H34-C14-H36=107.2505 H35-C14-H36=107.4502 Si12-C15-H37=111.2402 Si12-C15-H38=114.4665 H37-C15-H38=108.2072 Si12-C15-H39=109.2911 H37-C15-H39=106.4249 H38-C15-H39=106.8197 N3-C16-H40=108.8004 N3-C16-H41=109.0502 H40-C16-H41=109.5135 N3-C16-H42=109.0962 H40-C16-H42=109.7404 H41-C16-H42=110.6091 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.768578 0.838765 -1.004891 2 6 0 -3.111228 0.794788 -0.783522 3 7 0 -3.655572 -0.128216 0.030862 4 6 0 -2.859073 -1.024599 0.637428 5 6 0 -1.508508 -1.028138 0.445235 6 6 0 -0.900634 -0.092594 -0.407475 7 6 0 0.587438 0.010986 -0.619515 8 14 0 1.338263 1.667554 0.138491 9 6 0 0.064632 3.056409 0.255673 10 6 0 2.692847 2.243070 -1.030927 11 6 0 2.007309 1.409695 1.877249 12 14 0 1.626040 -1.551542 -0.137362 13 6 0 3.435513 -1.250231 -0.549984 14 6 0 1.010031 -2.978381 -1.207058 15 6 0 1.462562 -2.033771 1.688166 16 6 0 -5.131824 -0.177083 0.261817 17 1 0 -1.383317 1.587928 -1.660155 18 1 0 -3.781104 1.490474 -1.240732 19 1 0 -3.337118 -1.734739 1.278823 20 1 0 -0.932795 -1.760998 0.961055 21 1 0 0.747822 0.163025 -1.690763 22 1 0 0.546658 3.898236 0.750881 23 1 0 -0.808089 2.797833 0.848082 24 1 0 -0.270454 3.416739 -0.713330 25 1 0 3.091950 3.192736 -0.678792 26 1 0 2.306564 2.411244 -2.034671 27 1 0 3.525533 1.553230 -1.108679 28 1 0 2.455964 2.342055 2.216088 29 1 0 2.770894 0.642742 1.950401 30 1 0 1.217098 1.163553 2.582726 31 1 0 3.979965 -2.184104 -0.420075 32 1 0 3.912467 -0.512171 0.087522 33 1 0 3.574521 -0.942130 -1.583354 34 1 0 1.574666 -3.884037 -0.993176 35 1 0 1.141630 -2.758881 -2.264591 36 1 0 -0.041275 -3.209104 -1.050179 37 1 0 0.850918 -2.926213 1.807014 38 1 0 1.053710 -1.255731 2.323347 39 1 0 2.445788 -2.279568 2.084526 40 1 0 -5.585677 0.678933 -0.209971 41 1 0 -5.323424 -0.147382 1.323368 42 1 0 -5.527057 -1.083828 -0.170389 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5673732 0.3046719 0.2360475 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1425.9165841532 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.66778085 A.U. after 10 cycles Convg = 0.9708D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000414380 -0.009646259 -0.000248604 2 6 -0.000057622 -0.000152478 -0.000017373 3 7 0.000247072 0.000132867 0.000016516 4 6 -0.000038640 -0.000010212 -0.000019310 5 6 -0.000034998 -0.000000781 -0.000120919 6 6 -0.001022789 0.010998653 0.000398863 7 6 0.003069743 0.005212360 0.000433140 8 14 0.000163898 0.000155434 0.000058963 9 6 0.000069245 -0.000091054 0.000027340 10 6 -0.000121624 0.000012475 0.000030878 11 6 0.000091009 -0.000012047 0.000058199 12 14 -0.001815706 -0.006196614 -0.000571680 13 6 -0.000052382 0.000057885 -0.000022727 14 6 0.000037182 0.000001696 0.000023949 15 6 -0.000076644 -0.000199874 -0.000208728 16 6 -0.000184046 -0.000064308 0.000001294 17 1 0.000018393 -0.000057093 0.000025041 18 1 -0.000016409 0.000055004 0.000026817 19 1 -0.000010429 -0.000038326 -0.000035822 20 1 -0.000026572 -0.000081790 -0.000016502 21 1 0.000015944 -0.000092608 0.000059265 22 1 -0.000030494 -0.000043444 -0.000041025 23 1 -0.000015721 0.000069230 0.000037341 24 1 0.000088641 0.000013026 0.000055244 25 1 -0.000000357 -0.000057500 -0.000024045 26 1 0.000000959 0.000010112 -0.000045344 27 1 0.000112801 -0.000104000 -0.000035678 28 1 0.000041713 -0.000012997 -0.000018650 29 1 -0.000016067 -0.000049538 -0.000038921 30 1 0.000053415 0.000007870 -0.000003242 31 1 0.000001871 0.000031448 0.000011390 32 1 -0.000042616 -0.000006056 -0.000007594 33 1 -0.000028206 -0.000004455 -0.000037435 34 1 0.000001634 0.000036337 0.000058739 35 1 0.000013139 -0.000027410 -0.000071370 36 1 0.000069163 0.000009850 0.000006772 37 1 0.000022123 0.000075948 0.000019844 38 1 0.000039004 0.000110455 0.000163422 39 1 -0.000173362 -0.000065150 0.000073695 40 1 -0.000033568 0.000023542 0.000004501 41 1 0.000018296 -0.000033265 0.000004647 42 1 0.000037389 0.000033067 -0.000010888 ------------------------------------------------------------------- Cartesian Forces: Max 0.010998653 RMS 0.001529662 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000167( 1) 3 N 2 -0.000113( 2) 1 -0.000758( 42) 4 C 3 -0.000002( 3) 2 -0.000838( 43) 1 -0.000610( 82) 0 5 C 4 0.000135( 4) 3 -0.000228( 44) 2 -0.000169( 83) 0 6 C 1 0.000070( 5) 2 -0.000557( 45) 3 -0.000511( 84) 0 7 C 6 -0.000061( 6) 1 0.000404( 46) 2 -0.000319( 85) 0 8 Si 7 -0.000273( 7) 6 0.000701( 47) 1 0.001572( 86) 0 9 C 8 -0.000041( 8) 7 -0.000281( 48) 6 0.000390( 87) 0 10 C 8 0.000095( 9) 7 -0.000604( 49) 6 -0.000189( 88) 0 11 C 8 0.000077( 10) 7 -0.000678( 50) 6 0.000316( 89) 0 12 Si 7 0.000100( 11) 6 0.001789( 51) 1 0.020577( 90) 0 13 C 12 0.000075( 12) 7 -0.000436( 52) 6 0.000133( 91) 0 14 C 12 0.000010( 13) 7 0.000434( 53) 6 -0.000291( 92) 0 15 C 12 -0.000180( 14) 7 -0.000157( 54) 6 0.000050( 93) 0 16 C 3 0.000001( 15) 2 -0.000431( 55) 1 0.000102( 94) 0 17 H 1 -0.000028( 16) 2 -0.000027( 56) 3 -0.000101( 95) 0 18 H 2 0.000028( 17) 1 0.000028( 57) 6 -0.000094( 96) 0 19 H 4 -0.000029( 18) 3 0.000048( 58) 2 0.000069( 97) 0 20 H 5 -0.000017( 19) 4 0.000054( 59) 3 0.000145( 98) 0 21 H 7 0.000032( 20) 6 -0.000156( 60) 1 -0.000148( 99) 0 22 H 9 -0.000014( 21) 8 -0.000048( 61) 7 0.000120( 100) 0 23 H 9 0.000040( 22) 8 0.000108( 62) 7 0.000086( 101) 0 24 H 9 -0.000073( 23) 8 0.000034( 63) 7 0.000139( 102) 0 25 H 10 -0.000040( 24) 8 0.000099( 64) 7 0.000004( 103) 0 26 H 10 -0.000016( 25) 8 0.000089( 65) 7 -0.000004( 104) 0 27 H 10 0.000127( 26) 8 -0.000132( 66) 7 0.000125( 105) 0 28 H 11 -0.000021( 27) 8 0.000068( 67) 7 -0.000051( 106) 0 29 H 11 0.000030( 28) 8 -0.000111( 68) 7 0.000037( 107) 0 30 H 11 0.000025( 29) 8 0.000077( 69) 7 0.000057( 108) 0 31 H 13 -0.000016( 30) 12 -0.000012( 70) 7 -0.000057( 109) 0 32 H 13 0.000002( 31) 12 0.000028( 71) 7 -0.000078( 110) 0 33 H 13 0.000035( 32) 12 0.000061( 72) 7 0.000017( 111) 0 34 H 14 -0.000036( 33) 12 -0.000014( 73) 7 0.000112( 112) 0 35 H 14 0.000027( 34) 12 0.000001( 74) 7 0.000139( 113) 0 36 H 14 0.000015( 35) 12 0.000002( 75) 7 -0.000130( 114) 0 37 H 15 -0.000011( 36) 12 0.000155( 76) 7 -0.000057( 115) 0 38 H 15 0.000158( 37) 12 0.000157( 77) 7 0.000184( 116) 0 39 H 15 -0.000165( 38) 12 -0.000216( 78) 7 0.000072( 117) 0 40 H 16 0.000036( 39) 3 -0.000015( 79) 2 -0.000038( 118) 0 41 H 16 -0.000014( 40) 3 0.000020( 80) 2 -0.000066( 119) 0 42 H 16 -0.000019( 41) 3 -0.000011( 81) 2 0.000091( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.020576735 RMS 0.001903452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 9 out of a maximum of 130 on scan point 9 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 3 4 5 6 7 8 9 Trust test= 3.01D-01 RLast= 1.40D-01 DXMaxT set to 1.41D-01 Eigenvalues --- 0.00003 0.00206 0.00235 0.00556 0.00623 Eigenvalues --- 0.00770 0.01115 0.02311 0.03596 0.04092 Eigenvalues --- 0.05132 0.06625 0.07595 0.07713 0.07806 Eigenvalues --- 0.07980 0.08030 0.08169 0.08267 0.08298 Eigenvalues --- 0.08392 0.08670 0.09190 0.09301 0.09543 Eigenvalues --- 0.09818 0.10600 0.13048 0.13227 0.15889 Eigenvalues --- 0.16853 0.17694 0.17830 0.18321 0.18589 Eigenvalues --- 0.18699 0.19334 0.19610 0.19881 0.20081 Eigenvalues --- 0.20553 0.20879 0.21272 0.21792 0.22216 Eigenvalues --- 0.23084 0.24330 0.26337 0.27657 0.28290 Eigenvalues --- 0.29936 0.30119 0.30233 0.30637 0.31115 Eigenvalues --- 0.31471 0.31632 0.31743 0.32338 0.32479 Eigenvalues --- 0.32685 0.32956 0.33131 0.33598 0.33755 Eigenvalues --- 0.33795 0.34123 0.34221 0.34566 0.35098 Eigenvalues --- 0.35138 0.35750 0.36185 0.36404 0.37623 Eigenvalues --- 0.37881 0.38335 0.38352 0.38378 0.38405 Eigenvalues --- 0.38443 0.38502 0.38523 0.38559 0.38587 Eigenvalues --- 0.38616 0.38758 0.38986 0.39199 0.39289 Eigenvalues --- 0.39464 0.39556 0.39877 0.40074 0.40579 Eigenvalues --- 0.40760 0.41154 0.41245 0.41315 0.41541 Eigenvalues --- 0.41620 0.43938 0.44745 0.46600 0.47271 Eigenvalues --- 0.49065 0.49723 0.50369 0.51851 0.56242 Eigenvalues --- 0.58186 0.60382 0.61851 0.76027 0.84092 Eigenvalues --- 0.96087 2.12050 3.47139 24.160191000.00000 RFO step: Lambda=-4.12440133D-05. Quartic linear search produced a step of -0.24239. Maximum step size ( 0.141) exceeded in Quadratic search. -- Step size scaled by 0.285 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57284 -0.00017 0.00000 -0.00020 -0.00020 2.57264 r2 2.54340 -0.00011 -0.00002 0.00032 0.00030 2.54369 r3 2.53944 0.00000 0.00007 -0.00019 -0.00012 2.53932 r4 2.57792 0.00014 -0.00007 0.00018 0.00011 2.57803 r5 2.65751 0.00007 -0.00003 0.00016 0.00014 2.65765 r6 2.84719 -0.00006 -0.00009 -0.00029 -0.00038 2.84681 r7 3.72354 -0.00027 -0.00031 0.00012 -0.00019 3.72336 r8 3.56792 -0.00004 -0.00002 0.00004 0.00002 3.56794 r9 3.55231 0.00010 0.00006 0.00027 0.00032 3.55264 r10 3.55419 0.00008 -0.00005 0.00014 0.00009 3.55428 r11 3.66073 0.00010 0.00022 -0.00009 0.00013 3.66087 r12 3.55311 0.00008 0.00000 0.00026 0.00026 3.55336 r13 3.56532 0.00001 0.00007 0.00010 0.00017 3.56549 r14 3.58143 -0.00018 0.00003 -0.00048 -0.00045 3.58098 r15 2.82515 0.00000 -0.00001 0.00002 0.00001 2.82516 r16 2.01683 -0.00003 -0.00001 0.00008 0.00007 2.01689 r17 2.01923 0.00003 0.00000 0.00005 0.00005 2.01928 r18 2.02140 -0.00003 0.00000 -0.00007 -0.00007 2.02133 r19 2.01289 -0.00002 0.00008 0.00009 0.00017 2.01306 r20 2.06699 0.00003 -0.00012 -0.00008 -0.00020 2.06680 r21 2.05820 -0.00001 0.00003 -0.00003 0.00000 2.05820 r22 2.05229 0.00004 -0.00005 0.00004 -0.00001 2.05228 r23 2.05371 -0.00007 0.00004 -0.00009 -0.00005 2.05367 r24 2.05724 -0.00004 0.00000 -0.00010 -0.00010 2.05714 r25 2.05711 -0.00002 0.00000 -0.00003 -0.00003 2.05708 r26 2.04867 0.00013 0.00002 0.00025 0.00027 2.04893 r27 2.05746 -0.00002 -0.00001 -0.00002 -0.00003 2.05743 r28 2.04983 0.00003 -0.00002 -0.00009 -0.00011 2.04972 r29 2.05513 0.00003 0.00002 -0.00005 -0.00003 2.05510 r30 2.05748 -0.00002 -0.00001 -0.00005 -0.00005 2.05743 r31 2.05158 0.00000 -0.00004 -0.00011 -0.00015 2.05143 r32 2.05460 0.00004 0.00004 0.00012 0.00016 2.05476 r33 2.05691 -0.00004 0.00000 -0.00002 -0.00002 2.05689 r34 2.05614 0.00003 -0.00001 -0.00002 -0.00003 2.05611 r35 2.05545 0.00001 0.00001 0.00007 0.00008 2.05553 r36 2.05684 -0.00001 0.00003 0.00001 0.00004 2.05688 r37 2.04925 0.00016 0.00011 0.00023 0.00033 2.04959 r38 2.05646 -0.00017 -0.00020 -0.00026 -0.00046 2.05600 r39 2.03646 0.00004 0.00000 0.00009 0.00009 2.03655 r40 2.03923 -0.00001 0.00003 -0.00027 -0.00024 2.03899 r41 2.03985 -0.00002 -0.00003 0.00017 0.00015 2.04000 a1 2.11692 -0.00076 0.00009 0.00002 0.00011 2.11703 a2 2.08386 -0.00084 -0.00002 0.00006 0.00004 2.08390 a3 2.12344 -0.00023 -0.00005 -0.00009 -0.00015 2.12329 a4 2.11552 -0.00056 -0.00004 -0.00018 -0.00022 2.11530 a5 2.09931 0.00040 0.00015 0.00042 0.00056 2.09988 a6 1.96060 0.00070 -0.00027 -0.00086 -0.00113 1.95947 a7 1.96629 -0.00028 -0.00015 -0.00106 -0.00121 1.96508 a8 1.86780 -0.00060 -0.00027 -0.00139 -0.00165 1.86615 a9 1.95619 -0.00068 -0.00003 0.00045 0.00042 1.95661 a10 2.02533 0.00179 -0.00012 0.00157 0.00146 2.02679 a11 1.90931 -0.00044 -0.00027 -0.00128 -0.00155 1.90776 a12 1.86904 0.00043 -0.00007 0.00075 0.00068 1.86972 a13 1.98093 -0.00016 -0.00064 -0.00045 -0.00109 1.97984 a14 2.11211 -0.00043 0.00006 -0.00110 -0.00104 2.11107 a15 2.06973 -0.00003 -0.00004 0.00014 0.00010 2.06982 a16 2.12661 0.00003 -0.00008 0.00014 0.00006 2.12667 a17 2.03600 0.00005 0.00001 0.00019 0.00020 2.03620 a18 2.05856 0.00005 0.00006 0.00027 0.00033 2.05889 a19 1.86733 -0.00016 0.00014 -0.00016 -0.00002 1.86731 a20 1.87364 -0.00005 -0.00007 0.00021 0.00015 1.87378 a21 1.98318 0.00011 0.00050 0.00026 0.00076 1.98394 a22 1.97855 0.00003 -0.00043 -0.00021 -0.00064 1.97791 a23 1.90713 0.00010 0.00010 0.00114 0.00123 1.90836 a24 1.94465 0.00009 -0.00014 0.00002 -0.00011 1.94454 a25 1.98590 -0.00013 0.00009 -0.00103 -0.00095 1.98495 a26 1.89325 0.00007 0.00015 0.00008 0.00023 1.89348 a27 1.99291 -0.00011 -0.00012 -0.00024 -0.00036 1.99256 a28 1.95224 0.00008 0.00001 0.00022 0.00022 1.95247 a29 1.89400 -0.00001 0.00008 0.00032 0.00040 1.89440 a30 1.98545 0.00003 -0.00012 0.00033 0.00021 1.98566 a31 1.95739 0.00006 0.00004 -0.00041 -0.00037 1.95702 a32 1.92673 -0.00001 -0.00016 -0.00061 -0.00078 1.92596 a33 1.93800 0.00000 0.00039 0.00108 0.00147 1.93947 a34 1.97602 0.00000 -0.00018 -0.00047 -0.00065 1.97537 a35 1.94151 0.00015 0.00033 0.00002 0.00034 1.94185 a36 1.99782 0.00016 -0.00015 0.00032 0.00017 1.99799 a37 1.90749 -0.00022 -0.00015 -0.00019 -0.00034 1.90715 a38 1.89892 -0.00001 0.00002 0.00012 0.00014 1.89906 a39 1.90328 0.00002 0.00005 -0.00039 -0.00034 1.90294 a40 1.90409 -0.00001 -0.00004 0.00027 0.00023 1.90432 d1 -0.00039 -0.00061 0.00007 -0.00009 -0.00002 -0.00042 d2 -0.00479 -0.00017 -0.00006 0.00039 0.00033 -0.00445 d3 0.01796 -0.00051 -0.00019 -0.00004 -0.00023 0.01774 d4 3.18734 -0.00032 -0.00035 -0.00069 -0.00104 3.18630 d6 5.83916 0.00039 -0.00106 0.00587 0.00481 5.84397 d7 3.78226 -0.00019 -0.00076 0.00551 0.00474 3.78700 d8 1.65133 0.00032 -0.00101 0.00590 0.00489 1.65622 d10 3.09597 0.00013 -0.00154 -0.00161 -0.00315 3.09282 d11 1.05487 -0.00029 -0.00131 -0.00177 -0.00308 1.05179 d12 5.23785 0.00005 -0.00111 -0.00102 -0.00212 5.23573 d13 3.14938 0.00010 -0.00084 0.00759 0.00676 3.15614 d14 3.13985 -0.00010 0.00009 0.00075 0.00084 3.14069 d15 3.15371 -0.00009 -0.00001 -0.00065 -0.00066 3.15305 d16 3.13625 0.00007 -0.00010 0.00041 0.00031 3.13656 d17 3.13418 0.00014 -0.00002 -0.00035 -0.00037 3.13381 d18 5.46573 -0.00015 0.00031 0.00221 0.00251 5.46825 d19 3.06853 0.00012 -0.00153 -0.00176 -0.00329 3.06524 d20 1.00820 0.00009 -0.00172 -0.00210 -0.00382 1.00439 d21 5.11832 0.00014 -0.00181 -0.00177 -0.00358 5.11474 d22 3.08010 0.00000 0.00029 0.00061 0.00090 3.08101 d23 1.01862 0.00000 0.00035 -0.00020 0.00015 1.01877 d24 5.17168 0.00013 0.00048 0.00087 0.00135 5.17303 d25 3.08672 -0.00005 0.00192 0.00192 0.00384 3.09057 d26 1.00345 0.00004 0.00199 0.00236 0.00434 1.00780 d27 5.14114 0.00006 0.00205 0.00227 0.00432 5.14546 d28 3.29303 -0.00006 -0.00248 -0.00385 -0.00633 3.28670 d29 1.21534 -0.00008 -0.00241 -0.00422 -0.00663 1.20871 d30 5.35248 0.00002 -0.00226 -0.00378 -0.00604 5.34643 d31 3.12134 0.00011 -0.00682 -0.00945 -0.01627 3.10507 d32 1.04822 0.00014 -0.00697 -0.00982 -0.01678 1.03144 d33 5.22006 -0.00013 -0.00727 -0.01089 -0.01816 5.20190 d34 1.85881 -0.00006 0.01239 0.00797 0.02037 1.87918 d35 -0.28856 0.00018 0.01295 0.00851 0.02146 -0.26710 d36 3.90475 0.00007 0.01316 0.00818 0.02133 3.92608 d37 -0.12110 -0.00004 0.01263 -0.08180 -0.06917 -0.19027 d38 4.07822 -0.00007 0.01233 -0.07998 -0.06766 4.01056 d39 1.96803 0.00009 0.01233 -0.07942 -0.06709 1.90093 d5 7.40069 0.00157 0.00083 0.00180 0.00263 7.40332 d9 3.40339 0.02058 0.00000 0.00000 0.00000 3.40339 Item Value Threshold Converged? Maximum Force 0.001789 0.002500 YES RMS Force 0.000309 0.001667 YES Maximum Displacement 0.069169 0.010000 NO RMS Displacement 0.011712 0.006667 NO Predicted change in Energy=-1.412842D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.361380( 1) 3 3 N 2 1.346064( 2) 1 121.297( 42) 4 4 C 3 1.343749( 3) 2 119.398( 43) 1 -0.024( 82) 0 5 5 C 4 1.364235( 4) 3 121.656( 44) 2 -0.255( 83) 0 6 6 C 1 1.406366( 5) 2 121.198( 45) 3 1.016( 84) 0 7 7 C 6 1.506466( 6) 1 120.314( 46) 2 182.561( 85) 0 8 8 Si 7 1.970315( 7) 6 112.269( 47) 1 424.179( 86) 0 9 9 C 8 1.888075( 8) 7 112.591( 48) 6 334.835( 87) 0 10 10 C 8 1.879974( 9) 7 106.923( 49) 6 216.979( 88) 0 11 11 C 8 1.880842( 10) 7 112.106( 50) 6 94.894( 89) 0 12 12 Si 7 1.937247( 11) 6 116.126( 51) 1 195.000( 90) 0 13 13 C 12 1.880360( 12) 7 109.307( 52) 6 177.206( 91) 0 14 14 C 12 1.886775( 13) 7 107.127( 53) 6 60.263( 92) 0 15 15 C 12 1.894971( 14) 7 113.436( 54) 6 299.985( 93) 0 16 16 C 3 1.495012( 15) 2 120.955( 55) 1 180.833( 94) 0 17 17 H 1 1.067294( 16) 2 118.592( 56) 3 179.948( 95) 0 18 18 H 2 1.068558( 17) 1 121.849( 57) 6 180.656( 96) 0 19 19 H 4 1.069644( 18) 3 116.666( 58) 2 179.711( 97) 0 20 20 H 5 1.065265( 19) 4 117.966( 59) 3 179.554( 98) 0 21 21 H 7 1.093701( 20) 6 106.989( 60) 1 313.308( 99) 0 22 22 H 9 1.089150( 21) 8 107.360( 61) 7 175.625(100) 0 23 23 H 9 1.086022( 22) 8 113.671( 62) 7 57.547(101) 0 24 24 H 9 1.086753( 23) 8 113.326( 63) 7 293.053(102) 0 25 25 H 10 1.088593( 24) 8 109.341( 64) 7 176.529(103) 0 26 26 H 10 1.088562( 25) 8 111.414( 65) 7 58.371(104) 0 27 27 H 10 1.084249( 26) 8 113.729( 66) 7 296.393(105) 0 28 28 H 11 1.088744( 27) 8 108.488( 67) 7 177.076(106) 0 29 29 H 11 1.084665( 28) 8 114.165( 68) 7 57.743(107) 0 30 30 H 11 1.087511( 29) 8 111.868( 69) 7 294.813(108) 0 31 31 H 13 1.088743( 30) 12 108.541( 70) 7 188.314(109) 0 32 32 H 13 1.085570( 31) 12 113.770( 71) 7 69.254(110) 0 33 33 H 13 1.087330( 32) 12 112.129( 72) 7 306.328(111) 0 34 34 H 14 1.088459( 33) 12 110.349( 73) 7 177.908(112) 0 35 35 H 14 1.088046( 34) 12 111.124( 74) 7 59.097(113) 0 36 36 H 14 1.087741( 35) 12 113.181( 75) 7 298.047(114) 0 37 37 H 15 1.088456( 36) 12 111.260( 76) 7 107.669(115) 0 38 38 H 15 1.084594( 37) 12 114.476( 77) 7 -15.303(116) 0 39 39 H 15 1.087988( 38) 12 109.272( 78) 7 224.948(117) 0 40 40 H 16 1.077698( 39) 3 108.808( 79) 2 -10.902(118) 0 41 41 H 16 1.078987( 40) 3 109.031( 80) 2 229.788(119) 0 42 42 H 16 1.079521( 41) 3 109.109( 81) 2 108.916(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.361380 3 7 0 1.150195 0.000000 2.060623 4 6 0 2.321983 -0.000486 1.402919 5 6 0 2.377952 -0.006151 0.039844 6 6 0 1.202793 -0.021335 -0.728491 7 6 0 1.181263 0.037177 -2.233666 8 14 0 0.444222 1.736909 -2.904354 9 6 0 -0.724233 2.558263 -1.669478 10 6 0 -0.554787 1.330461 -4.444186 11 6 0 1.792254 2.993314 -3.280946 12 14 0 2.829144 -0.446825 -3.129856 13 6 0 2.564472 -0.390804 -4.990653 14 6 0 3.222512 -2.227550 -2.645915 15 6 0 4.295446 0.657444 -2.659257 16 6 0 1.141350 -0.018644 3.555492 17 1 0 -0.937135 -0.000846 -0.510778 18 1 0 -0.907657 0.005699 1.925243 19 1 0 3.208442 0.004350 2.001505 20 1 0 3.338480 0.001101 -0.420723 21 1 0 0.428818 -0.681453 -2.570683 22 1 0 -1.017229 3.519606 -2.089265 23 1 0 -0.267724 2.759761 -0.704884 24 1 0 -1.641248 1.998230 -1.506747 25 1 0 -1.032210 2.236302 -4.813717 26 1 0 -1.347784 0.617158 -4.226654 27 1 0 0.039611 0.925886 -5.255732 28 1 0 1.326260 3.886199 -3.694430 29 1 0 2.526880 2.653410 -4.002949 30 1 0 2.322835 3.299734 -2.382463 31 1 0 3.445418 -0.804969 -5.478263 32 1 0 2.425300 0.611837 -5.382831 33 1 0 1.715152 -0.994180 -5.301906 34 1 0 4.124151 -2.567062 -3.152395 35 1 0 2.417518 -2.899653 -2.935927 36 1 0 3.385860 -2.354931 -1.578079 37 1 0 5.001634 0.126199 -2.023794 38 1 0 4.020867 1.580720 -2.160748 39 1 0 4.839269 0.935272 -3.559693 40 1 0 0.136141 0.162448 3.899288 41 1 0 1.791891 0.760760 3.920923 42 1 0 1.477201 -0.985426 3.898861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361380 0.000000 3 N 2.359897 1.346064 0.000000 4 C 2.712893 2.322355 1.343749 0.000000 5 C 2.378293 2.720505 2.364523 1.364235 0.000000 6 C 1.406366 2.411374 2.789691 2.407474 1.404125 7 C 2.527059 3.784325 4.294562 3.811484 2.569589 8 Si 3.413130 4.627167 5.307188 5.009704 3.930124 9 C 3.139487 4.031789 4.896105 5.026555 4.372820 10 C 4.672120 5.981848 6.854898 6.651005 5.522138 11 C 4.789229 5.807176 6.156665 5.584089 4.513035 12 Si 4.242606 5.326810 5.473536 4.582847 3.231837 13 C 5.624576 6.861309 7.202318 6.410063 5.048628 14 C 4.727307 5.604014 5.604282 4.707847 3.586251 15 C 5.094579 5.920186 5.709825 4.563847 3.376728 16 C 3.734240 2.473288 1.495012 2.455156 3.726811 17 H 1.067294 2.093609 3.311955 3.779429 3.360507 18 H 2.128482 1.068558 2.062308 3.271610 3.788152 19 H 3.781553 3.271678 2.059101 1.069644 2.130243 20 H 3.364886 3.784354 3.308424 2.087807 1.065265 21 H 2.693821 4.013649 4.736428 4.453909 3.327162 22 H 4.217512 5.032825 5.857211 5.978021 5.337726 23 H 2.860913 3.457948 4.156297 4.332250 3.899294 24 H 2.992809 3.861705 4.950879 5.307375 4.750100 25 H 5.407252 6.648182 7.551191 7.409480 6.341518 26 H 4.479064 5.781309 6.793426 6.748391 5.698476 27 H 5.336811 6.681691 7.457861 7.099649 5.863416 28 H 5.523615 6.513273 6.946522 6.486968 5.495566 29 H 5.426722 6.496286 6.760381 6.025659 4.841449 30 H 4.686143 5.504559 5.657238 5.022009 4.098718 31 H 6.521522 7.700623 7.921542 7.018545 5.676892 32 H 5.935596 7.193108 7.576625 6.814105 5.457982 33 H 5.660420 6.951944 7.450799 6.805172 5.472641 34 H 5.791029 6.631183 6.527617 5.530462 4.449480 35 H 4.782473 5.720072 5.914356 5.219184 4.150799 36 H 4.415890 5.064599 4.876889 3.944819 3.024950 37 H 5.397037 6.040834 5.615334 4.351890 3.340633 38 H 4.830619 5.574176 5.344101 4.252782 3.171741 39 H 6.079858 6.964927 6.787632 5.642685 4.461057 40 H 3.905044 2.546743 2.106035 3.322094 4.466480 41 H 4.377586 3.215725 2.109798 2.683437 3.999299 42 H 4.284192 3.097095 2.111189 2.813092 4.081953 6 7 8 9 10 6 C 0.000000 7 C 1.506466 0.000000 8 Si 2.898488 1.970315 0.000000 9 C 3.354581 3.210155 1.888075 0.000000 10 C 4.326988 3.094002 1.879974 3.038949 0.000000 11 C 3.993820 3.195129 1.880842 3.019736 3.102710 12 Si 2.931316 1.937247 3.241512 4.877473 4.041929 13 C 4.489621 3.114067 3.657221 5.526552 3.604324 14 C 3.552909 3.076628 4.847950 6.279668 5.491922 15 C 3.708517 3.203746 4.007149 5.458017 5.211879 16 C 4.284424 5.789564 6.730346 6.117284 8.288052 17 H 2.151072 2.730824 3.264529 2.817260 4.170164 18 H 3.390728 4.654149 5.305627 4.412624 6.515301 19 H 3.387649 4.695445 5.891530 5.955210 7.580725 20 H 2.157865 2.818092 4.190248 4.960252 5.754387 21 H 2.104392 1.093701 2.441321 3.554920 2.919810 22 H 4.395278 4.120865 2.445040 1.089150 3.248363 23 H 3.146025 3.442267 2.527995 1.086022 4.013437 24 H 3.573918 3.512934 2.524040 1.086753 3.202321 25 H 5.175059 4.048738 2.464734 3.175649 1.088593 26 H 4.376102 3.271767 2.492711 3.270451 1.088562 27 H 4.769290 3.350530 2.520009 4.013642 1.084249 28 H 4.907225 4.119445 2.453907 3.173069 3.260716 29 H 4.430524 3.433034 2.526727 4.002983 3.382536 30 H 3.875515 3.459711 2.498795 3.216015 4.050857 31 H 5.310724 4.045123 4.700354 6.572987 4.650915 32 H 4.853691 3.434400 3.366498 5.243770 3.205993 33 H 4.703729 3.280676 3.849983 5.636043 3.360396 34 H 4.570598 4.035680 5.668118 7.209357 6.225099 35 H 3.825317 3.262893 5.039108 6.423655 5.385472 36 H 3.306547 3.318467 5.211084 6.406301 6.109450 37 H 4.016313 3.827167 4.913225 6.231054 6.179187 38 H 3.543936 3.232830 3.656465 4.869591 5.119895 39 H 4.706884 3.993235 4.515366 6.095865 5.480360 40 H 4.752668 6.222627 6.990235 6.123016 8.453117 41 H 4.751395 6.226989 7.025203 6.388621 8.706693 42 H 4.734676 6.224241 7.400127 6.957761 8.893747 11 12 13 14 15 11 C 0.000000 12 Si 3.596182 0.000000 13 C 3.869325 1.880360 0.000000 14 C 5.450351 1.886775 3.050320 0.000000 15 C 3.479764 1.894971 3.087151 3.078077 0.000000 16 C 7.498830 6.908391 8.671815 6.904198 7.002037 17 H 4.907993 4.609048 5.699351 5.178772 5.694665 18 H 6.581776 6.302578 7.748710 6.552952 6.965249 19 H 6.232478 5.165103 7.032859 5.155587 4.830197 20 H 4.418713 2.792752 4.651552 3.151478 2.521429 21 H 3.983383 2.475740 3.240640 3.193869 4.092835 22 H 3.096818 5.622276 6.044662 7.163454 6.061466 23 H 3.306683 5.074768 6.026210 6.389258 5.390902 24 H 3.990853 5.347633 5.960970 6.543018 6.194378 25 H 3.301522 4.994458 4.457478 6.536666 5.959732 26 H 4.049732 4.447668 4.111621 5.610589 5.856996 27 H 3.353475 3.766321 2.859871 5.185187 4.992581 28 H 1.088744 4.620877 4.637469 6.486377 4.506940 29 H 1.084665 3.234983 3.200658 5.113631 2.986171 30 H 1.087511 3.853784 4.525606 5.606219 3.309004 31 H 4.689147 2.454195 1.088743 3.177361 3.287551 32 H 3.238843 2.521855 1.085570 4.023479 3.304146 33 H 4.471055 2.501675 1.087330 3.293574 4.045908 34 H 6.030924 2.484543 3.247751 1.088459 3.266491 35 H 5.936081 2.494676 3.246201 1.088046 4.031885 36 H 5.834643 2.521669 4.022204 1.087741 3.327265 37 H 4.483403 2.504285 3.874184 3.015368 1.088456 38 H 2.866527 2.543682 3.743842 3.921184 1.084594 39 H 3.687484 2.477005 2.996802 3.667743 1.087988 40 H 7.893812 7.551976 9.232222 7.620856 7.781988 41 H 7.539974 7.228253 9.018823 7.355272 7.041110 42 H 8.214576 7.177792 8.975477 6.886441 7.324645 16 17 18 19 20 16 C 0.000000 17 H 4.566724 0.000000 18 H 2.618536 2.436208 0.000000 19 H 2.586170 4.847412 4.116806 0.000000 20 H 4.542913 4.276563 4.851109 2.425718 0.000000 21 H 6.202986 2.563642 4.740432 5.394584 3.681621 22 H 7.002996 3.858966 5.336275 6.851841 5.842611 23 H 5.277862 2.847234 3.861599 5.196207 4.549248 24 H 6.118570 2.341802 4.035703 6.308952 5.474089 25 H 8.936040 4.850686 7.099626 8.331386 6.587673 26 H 8.195232 3.789235 6.197858 7.741104 6.068419 27 H 8.929929 4.932287 7.301401 7.972339 5.925796 28 H 8.236708 5.510692 7.185360 7.145281 5.464446 29 H 8.135699 5.589252 7.345059 6.598145 4.530539 30 H 6.904118 5.002443 6.312137 5.555450 3.970004 31 H 9.356055 6.673027 8.626607 7.527156 5.122489 32 H 9.052053 5.951324 8.055058 7.450555 5.082264 33 H 8.929414 5.565631 7.753101 7.521090 5.239440 34 H 7.770926 6.259410 7.597407 5.832098 3.830767 35 H 7.215770 5.053526 6.567254 5.782475 3.948265 36 H 6.070389 5.036778 6.023299 4.290816 2.625377 37 H 6.786104 6.129791 7.108385 4.408335 2.313346 38 H 6.597347 5.459445 6.592903 4.524304 2.447149 39 H 8.075297 6.598412 7.998487 5.869679 3.602523 40 H 1.077698 4.541725 2.238512 3.614638 5.379916 41 H 1.078987 5.259999 3.440990 2.502587 4.671071 42 H 1.079521 5.122824 3.250391 2.752601 4.805871 21 22 23 24 25 21 H 0.000000 22 H 4.468972 0.000000 23 H 3.975969 1.748036 0.000000 24 H 3.549343 1.744509 1.763372 0.000000 25 H 3.959684 3.011600 4.212001 3.371002 0.000000 26 H 2.754078 3.619656 4.261472 3.064536 1.750960 27 H 3.153491 4.227388 4.916072 4.246186 1.749677 28 H 4.788700 2.864069 3.570298 4.142039 3.088259 29 H 4.192202 4.119853 4.324159 4.902405 3.674022 30 H 4.412774 3.360110 3.133183 4.263184 4.277640 31 H 4.191557 7.078310 7.019962 7.035981 5.453448 32 H 3.683302 5.581551 5.809401 5.786443 3.862273 33 H 3.035133 6.177478 6.257514 5.884146 4.268763 34 H 4.189200 8.038132 7.324883 7.535905 7.240190 35 H 3.001457 7.329476 6.649590 6.519616 6.465660 36 H 3.539758 7.359259 6.345961 6.650332 7.146196 37 H 4.675685 6.909863 6.036663 6.920962 6.974487 38 H 4.264773 5.398778 4.679924 5.715031 5.744703 39 H 4.800418 6.568068 6.128627 6.880521 6.143250 40 H 6.531336 6.961575 5.301655 5.979500 9.032296 41 H 6.788143 7.185036 5.443906 6.540441 9.297672 42 H 6.560983 7.897793 6.185924 6.917190 9.622146 26 27 28 29 30 26 H 0.000000 27 H 1.754759 0.000000 28 H 4.256807 3.585608 0.000000 29 H 4.382852 3.277241 1.748267 0.000000 30 H 4.906190 4.370805 1.748817 1.756515 0.000000 31 H 5.154004 3.826865 5.447930 3.870484 5.262390 32 H 3.946256 2.409625 3.844481 2.466255 4.029578 33 H 3.624107 2.548768 5.152991 3.956148 5.227822 34 H 6.421477 5.771323 7.054543 5.525219 6.185210 35 H 5.311444 5.066625 6.914764 5.655706 6.224764 36 H 6.185115 5.957035 6.904534 5.630393 5.809672 37 H 6.738601 5.975499 5.516973 4.053179 4.168445 38 H 5.832567 5.085089 3.863718 2.603145 2.426412 39 H 6.231024 5.090516 4.589919 2.914725 3.648149 40 H 8.272831 9.187303 8.540916 8.623565 7.354222 41 H 8.732766 9.343914 8.244925 8.179858 6.816228 42 H 8.750589 9.461836 9.022947 8.762508 7.650668 31 32 33 34 35 31 H 0.000000 32 H 1.748452 0.000000 33 H 1.749492 1.757882 0.000000 34 H 2.995883 4.238672 3.591327 0.000000 35 H 3.450762 4.279950 3.118014 1.752162 0.000000 36 H 4.197304 4.919403 4.302301 1.751726 1.754468 37 H 3.901569 4.261041 4.775168 3.049159 4.082331 38 H 4.126567 3.723760 4.670472 4.265927 4.821346 39 H 2.941457 3.042317 4.064259 3.597725 4.578276 40 H 9.991279 9.570785 9.407074 8.548724 7.829515 41 H 9.671109 9.326480 9.388625 8.157553 7.797847 42 H 9.583157 9.465725 9.203848 7.695981 7.159803 36 37 38 39 40 36 H 0.000000 37 H 2.994227 0.000000 38 H 4.028906 1.759628 0.000000 39 H 4.106656 1.743544 1.744543 0.000000 40 H 6.848315 7.665327 7.336663 8.851726 0.000000 41 H 6.518228 6.785630 6.528966 8.079392 1.760667 42 H 5.959479 6.981058 7.055084 8.403725 1.765236 41 42 41 H 0.000000 42 H 1.774452 0.000000 Interatomic angles: C1-C2-N3=121.2969 C2-N3-C4=119.3985 N3-C4-C5=121.6558 C2-C1-C6=121.1979 C1-C6-C7=120.314 C6-C7-Si8=112.2691 C7-Si8-C9=112.5908 C7-Si8-C10=106.9227 C9-Si8-C10=107.5115 C7-Si8-C11=112.1057 C9-Si8-C11=106.4936 C10-Si8-C11=111.179 C6-C7-Si12=116.1264 Si8-C7-Si12=112.102 C7-Si12-C13=109.3066 C7-Si12-C14=107.1268 C13-Si12-C14=108.1368 C7-Si12-C15=113.4363 C13-Si12-C15=109.7131 C14-Si12-C15=108.9632 C2-N3-C16=120.9552 C4-N3-C16=119.6409 C2-C1-H17=118.5922 C6-C1-H17=120.2013 C1-C2-H18=121.8493 N3-C2-H18=116.8529 N3-C4-H19=116.6656 C5-C4-H19=121.6787 C4-C5-H20=117.9659 C6-C7-H21=106.9892 Si8-C7-H21=101.8051 Si12-C7-H21=106.171 Si8-C9-H22=107.3598 Si8-C9-H23=113.6711 H22-C9-H23=106.9564 Si8-C9-H24=113.3258 H22-C9-H24=106.5931 H23-C9-H24=108.5004 Si8-C10-H25=109.341 Si8-C10-H26=111.4139 H25-C10-H26=107.0743 Si8-C10-H27=113.7295 H25-C10-H27=107.2683 H26-C10-H27=107.7238 Si8-C11-H28=108.4883 Si8-C11-H29=114.1651 H28-C11-H29=107.1026 Si8-C11-H30=111.8681 H28-C11-H30=106.9486 H29-C11-H30=107.927 Si12-C13-H31=108.5409 Si12-C13-H32=113.7701 H31-C13-H32=107.0545 Si12-C13-H33=112.1288 H31-C13-H33=107.0213 H32-C13-H33=107.9972 Si12-C14-H34=110.3491 Si12-C14-H35=111.1235 H34-C14-H35=107.2272 Si12-C14-H36=113.1806 H34-C14-H36=107.2103 H35-C14-H36=107.4836 Si12-C15-H37=111.26 Si12-C15-H38=114.4761 H37-C15-H38=108.143 Si12-C15-H39=109.2717 H37-C15-H39=106.4701 H38-C15-H39=106.8315 N3-C16-H40=108.8082 N3-C16-H41=109.0305 H40-C16-H41=109.4474 N3-C16-H42=109.1094 H40-C16-H42=109.8284 H41-C16-H42=110.5858 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.769413 0.839502 -1.004794 2 6 0 -3.111789 0.795319 -0.782467 3 7 0 -3.655508 -0.127349 0.032972 4 6 0 -2.858538 -1.023178 0.639596 5 6 0 -1.508010 -1.026255 0.446722 6 6 0 -0.900966 -0.091253 -0.406998 7 6 0 0.586788 0.010829 -0.620550 8 14 0 1.338274 1.666294 0.138953 9 6 0 0.061261 3.051248 0.265320 10 6 0 2.686113 2.245193 -1.036848 11 6 0 2.016131 1.405052 1.873839 12 14 0 1.627033 -1.550460 -0.137648 13 6 0 3.434363 -1.248139 -0.559446 14 6 0 1.007387 -2.981323 -1.199999 15 6 0 1.468082 -2.026346 1.689695 16 6 0 -5.132645 -0.180537 0.257246 17 1 0 -1.384619 1.588818 -1.660214 18 1 0 -3.782193 1.490764 -1.239338 19 1 0 -3.335905 -1.733211 1.281555 20 1 0 -0.931361 -1.758367 0.962742 21 1 0 0.746135 0.163632 -1.691737 22 1 0 0.541878 3.891950 0.763794 23 1 0 -0.810253 2.788049 0.857462 24 1 0 -0.275892 3.415226 -0.701572 25 1 0 3.087809 3.194055 -0.685658 26 1 0 2.294088 2.415042 -2.038064 27 1 0 3.517965 1.554852 -1.120798 28 1 0 2.461216 2.338341 2.214769 29 1 0 2.784446 0.642300 1.940167 30 1 0 1.230522 1.151287 2.581725 31 1 0 3.982080 -2.179166 -0.423231 32 1 0 3.911711 -0.503011 0.069352 33 1 0 3.568476 -0.948698 -1.596092 34 1 0 1.584395 -3.881506 -0.996346 35 1 0 1.118750 -2.759995 -2.259460 36 1 0 -0.038598 -3.223005 -1.024824 37 1 0 0.873613 -2.929890 1.811961 38 1 0 1.041446 -1.253529 2.319838 39 1 0 2.454872 -2.249870 2.089697 40 1 0 -5.579473 0.707449 -0.158997 41 1 0 -5.326359 -0.216735 1.318084 42 1 0 -5.533067 -1.055674 -0.231798 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5680244 0.3046117 0.2361393 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1426.1250963773 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.66779018 A.U. after 10 cycles Convg = 0.9491D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000416160 -0.009530389 -0.000246376 2 6 -0.000073027 -0.000106894 -0.000006556 3 7 0.000299314 0.000015670 0.000027170 4 6 -0.000060558 0.000036820 -0.000026529 5 6 -0.000001500 0.000034625 -0.000130990 6 6 -0.000770557 0.010670994 0.000330134 7 6 0.003066451 0.005414628 0.000477291 8 14 0.000006218 0.000060511 0.000082386 9 6 0.000001375 0.000002995 -0.000080231 10 6 -0.000065244 0.000072318 0.000005927 11 6 0.000035377 -0.000007403 0.000053231 12 14 -0.002076478 -0.006452533 -0.000275418 13 6 0.000050978 0.000084244 0.000013049 14 6 0.000092536 0.000023766 0.000019675 15 6 -0.000084173 0.000001674 -0.000132207 16 6 -0.000205170 -0.000005841 -0.000013032 17 1 0.000037562 -0.000097654 0.000020866 18 1 -0.000016727 0.000028685 0.000038947 19 1 -0.000014914 -0.000038327 -0.000038997 20 1 -0.000030030 -0.000107017 0.000036838 21 1 0.000022423 -0.000089934 -0.000003606 22 1 -0.000050742 -0.000035886 -0.000029608 23 1 0.000035383 0.000065893 -0.000004524 24 1 0.000068409 0.000010352 0.000062308 25 1 0.000006398 -0.000029812 -0.000030717 26 1 -0.000006729 0.000012383 -0.000012424 27 1 0.000043246 -0.000055972 0.000008348 28 1 0.000000883 -0.000010206 -0.000005183 29 1 0.000046493 -0.000056984 -0.000022058 30 1 0.000007591 0.000031885 -0.000048957 31 1 -0.000003948 -0.000004324 -0.000005986 32 1 -0.000010979 0.000017001 -0.000018518 33 1 0.000008513 0.000001741 0.000014013 34 1 0.000025055 0.000015841 0.000040302 35 1 0.000021597 -0.000002368 -0.000075894 36 1 -0.000017641 -0.000019487 -0.000017679 37 1 -0.000055868 -0.000058763 -0.000040984 38 1 0.000056571 0.000037186 0.000004761 39 1 0.000010908 0.000053942 0.000037413 40 1 -0.000040027 0.000014236 0.000003536 41 1 0.000028360 -0.000031735 0.000002320 42 1 0.000028828 0.000034138 -0.000012042 ------------------------------------------------------------------- Cartesian Forces: Max 0.010670994 RMS 0.001519619 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000119( 1) 3 N 2 -0.000075( 2) 1 -0.000413( 42) 4 C 3 -0.000015( 3) 2 -0.000586( 43) 1 -0.000502( 82) 0 5 C 4 0.000093( 4) 3 -0.000052( 44) 2 -0.000144( 83) 0 6 C 1 0.000070( 5) 2 -0.000242( 45) 3 -0.000386( 84) 0 7 C 6 -0.000068( 6) 1 0.000199( 46) 2 -0.000155( 85) 0 8 Si 7 0.000011( 7) 6 0.000788( 47) 1 0.000870( 86) 0 9 C 8 -0.000049( 8) 7 0.000224( 48) 6 0.000361( 87) 0 10 C 8 0.000036( 9) 7 -0.000094( 49) 6 -0.000033( 88) 0 11 C 8 0.000041( 10) 7 -0.000295( 50) 6 0.000223( 89) 0 12 Si 7 0.000090( 11) 6 0.000929( 51) 1 0.021259( 90) 0 13 C 12 -0.000006( 12) 7 0.000030( 52) 6 0.000313( 91) 0 14 C 12 0.000000( 13) 7 0.000462( 53) 6 -0.000005( 92) 0 15 C 12 -0.000069( 14) 7 0.000169( 54) 6 -0.000182( 93) 0 16 C 3 -0.000018( 15) 2 -0.000508( 55) 1 -0.000025( 94) 0 17 H 1 -0.000043( 16) 2 -0.000001( 56) 3 -0.000173( 95) 0 18 H 2 0.000035( 17) 1 0.000049( 57) 6 -0.000049( 96) 0 19 H 4 -0.000034( 18) 3 0.000049( 58) 2 0.000069( 97) 0 20 H 5 -0.000044( 19) 4 -0.000039( 59) 3 0.000190( 98) 0 21 H 7 0.000045( 20) 6 -0.000029( 60) 1 -0.000158( 99) 0 22 H 9 -0.000007( 21) 8 -0.000003( 61) 7 0.000135( 100) 0 23 H 9 0.000023( 22) 8 -0.000012( 62) 7 0.000134( 101) 0 24 H 9 -0.000054( 23) 8 0.000054( 63) 7 0.000135( 102) 0 25 H 10 -0.000017( 24) 8 0.000074( 64) 7 0.000033( 103) 0 26 H 10 -0.000006( 25) 8 0.000029( 65) 7 0.000021( 104) 0 27 H 10 0.000038( 26) 8 -0.000074( 66) 7 0.000090( 105) 0 28 H 11 -0.000007( 27) 8 -0.000007( 67) 7 -0.000017( 106) 0 29 H 11 0.000064( 28) 8 -0.000060( 68) 7 -0.000058( 107) 0 30 H 11 -0.000028( 29) 8 0.000104( 69) 7 -0.000023( 108) 0 31 H 13 0.000001( 30) 12 0.000013( 70) 7 0.000010( 109) 0 32 H 13 0.000024( 31) 12 0.000024( 71) 7 -0.000013( 110) 0 33 H 13 -0.000012( 32) 12 -0.000024( 72) 7 -0.000004( 111) 0 34 H 14 -0.000003( 33) 12 0.000004( 73) 7 0.000096( 112) 0 35 H 14 0.000006( 34) 12 -0.000033( 74) 7 0.000148( 113) 0 36 H 14 -0.000018( 35) 12 0.000038( 75) 7 0.000035( 114) 0 37 H 15 -0.000031( 36) 12 -0.000168( 76) 7 0.000046( 115) 0 38 H 15 0.000020( 37) 12 0.000132( 77) 7 -0.000017( 116) 0 39 H 15 -0.000012( 38) 12 0.000116( 78) 7 0.000065( 117) 0 40 H 16 0.000041( 39) 3 -0.000021( 79) 2 -0.000013( 118) 0 41 H 16 -0.000005( 40) 3 0.000009( 80) 2 -0.000081( 119) 0 42 H 16 -0.000025( 41) 3 -0.000009( 81) 2 0.000074( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.021258744 RMS 0.001950629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 10 out of a maximum of 130 on scan point 9 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 3 4 5 6 7 8 9 10 Trust test= 6.61D-01 RLast= 1.28D-01 DXMaxT set to 1.41D-01 Eigenvalues --- 0.00003 0.00174 0.00218 0.00563 0.00619 Eigenvalues --- 0.00756 0.01129 0.02299 0.03596 0.04092 Eigenvalues --- 0.05132 0.06665 0.07591 0.07718 0.07806 Eigenvalues --- 0.07980 0.08026 0.08168 0.08271 0.08300 Eigenvalues --- 0.08399 0.08690 0.09214 0.09301 0.09551 Eigenvalues --- 0.09838 0.10603 0.13064 0.13229 0.15889 Eigenvalues --- 0.16854 0.17697 0.17831 0.18321 0.18588 Eigenvalues --- 0.18700 0.19331 0.19609 0.19882 0.20079 Eigenvalues --- 0.20554 0.20883 0.21273 0.21793 0.22216 Eigenvalues --- 0.23085 0.24330 0.26347 0.27644 0.28290 Eigenvalues --- 0.29936 0.30120 0.30233 0.30637 0.31115 Eigenvalues --- 0.31470 0.31638 0.31745 0.32339 0.32480 Eigenvalues --- 0.32695 0.32958 0.33132 0.33599 0.33756 Eigenvalues --- 0.33796 0.34123 0.34221 0.34563 0.35098 Eigenvalues --- 0.35137 0.35756 0.36184 0.36404 0.37624 Eigenvalues --- 0.37883 0.38335 0.38352 0.38379 0.38405 Eigenvalues --- 0.38443 0.38502 0.38524 0.38560 0.38587 Eigenvalues --- 0.38616 0.38758 0.38987 0.39199 0.39289 Eigenvalues --- 0.39465 0.39556 0.39877 0.40074 0.40580 Eigenvalues --- 0.40761 0.41154 0.41245 0.41315 0.41553 Eigenvalues --- 0.41621 0.43938 0.44745 0.46601 0.47270 Eigenvalues --- 0.49068 0.49712 0.50368 0.51851 0.56243 Eigenvalues --- 0.58184 0.60404 0.61853 0.76029 0.84093 Eigenvalues --- 0.96105 2.12052 3.47140 24.160191000.00000 RFO step: Lambda=-4.74132179D-05. Quartic linear search produced a step of 0.13606. Maximum step size ( 0.141) exceeded in Quadratic search. -- Step size scaled by 0.236 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57264 -0.00012 -0.00003 -0.00027 -0.00030 2.57233 r2 2.54369 -0.00008 0.00004 0.00039 0.00043 2.54413 r3 2.53932 -0.00002 -0.00002 -0.00035 -0.00037 2.53895 r4 2.57803 0.00009 0.00002 0.00030 0.00032 2.57835 r5 2.65765 0.00007 0.00002 0.00032 0.00034 2.65799 r6 2.84681 -0.00007 -0.00005 -0.00021 -0.00026 2.84655 r7 3.72336 0.00001 -0.00003 0.00078 0.00076 3.72411 r8 3.56794 -0.00005 0.00000 -0.00012 -0.00011 3.56783 r9 3.55264 0.00004 0.00004 -0.00006 -0.00002 3.55262 r10 3.55428 0.00004 0.00001 0.00013 0.00014 3.55442 r11 3.66087 0.00009 0.00002 -0.00007 -0.00005 3.66081 r12 3.55336 -0.00001 0.00004 0.00008 0.00011 3.55348 r13 3.56549 0.00000 0.00002 -0.00007 -0.00005 3.56544 r14 3.58098 -0.00007 -0.00006 -0.00013 -0.00019 3.58079 r15 2.82516 -0.00002 0.00000 -0.00003 -0.00003 2.82513 r16 2.01689 -0.00004 0.00001 0.00003 0.00003 2.01693 r17 2.01928 0.00003 0.00001 0.00007 0.00008 2.01936 r18 2.02133 -0.00003 -0.00001 -0.00009 -0.00009 2.02124 r19 2.01306 -0.00004 0.00002 -0.00009 -0.00007 2.01299 r20 2.06680 0.00004 -0.00003 0.00012 0.00009 2.06689 r21 2.05820 -0.00001 0.00000 -0.00001 -0.00001 2.05818 r22 2.05228 0.00002 0.00000 0.00011 0.00011 2.05240 r23 2.05367 -0.00005 -0.00001 -0.00015 -0.00016 2.05351 r24 2.05714 -0.00002 -0.00001 -0.00003 -0.00004 2.05710 r25 2.05708 -0.00001 0.00000 0.00000 0.00000 2.05708 r26 2.04893 0.00004 0.00004 0.00007 0.00010 2.04904 r27 2.05743 -0.00001 0.00000 0.00006 0.00005 2.05748 r28 2.04972 0.00006 -0.00002 -0.00006 -0.00008 2.04964 r29 2.05510 -0.00003 0.00000 -0.00007 -0.00007 2.05503 r30 2.05743 0.00000 -0.00001 0.00001 0.00000 2.05743 r31 2.05143 0.00002 -0.00002 -0.00001 -0.00003 2.05140 r32 2.05476 -0.00001 0.00002 -0.00001 0.00001 2.05476 r33 2.05689 0.00000 0.00000 0.00002 0.00001 2.05690 r34 2.05611 0.00001 0.00000 0.00000 0.00000 2.05611 r35 2.05553 -0.00002 0.00001 -0.00002 -0.00001 2.05552 r36 2.05688 -0.00003 0.00001 -0.00003 -0.00003 2.05686 r37 2.04959 0.00002 0.00005 -0.00012 -0.00007 2.04952 r38 2.05600 -0.00001 -0.00006 0.00015 0.00009 2.05609 r39 2.03655 0.00004 0.00001 0.00013 0.00014 2.03669 r40 2.03899 -0.00001 -0.00003 -0.00027 -0.00030 2.03869 r41 2.04000 -0.00003 0.00002 0.00016 0.00018 2.04018 a1 2.11703 -0.00041 0.00001 -0.00010 -0.00008 2.11694 a2 2.08390 -0.00059 0.00000 0.00001 0.00002 2.08391 a3 2.12329 -0.00005 -0.00002 0.00006 0.00004 2.12334 a4 2.11530 -0.00024 -0.00003 0.00001 -0.00002 2.11528 a5 2.09988 0.00020 0.00008 -0.00027 -0.00019 2.09968 a6 1.95947 0.00079 -0.00015 0.00037 0.00022 1.95968 a7 1.96508 0.00022 -0.00016 0.00062 0.00046 1.96554 a8 1.86615 -0.00009 -0.00022 -0.00031 -0.00054 1.86562 a9 1.95661 -0.00030 0.00006 0.00069 0.00074 1.95736 a10 2.02679 0.00093 0.00020 0.00065 0.00085 2.02764 a11 1.90776 0.00003 -0.00021 -0.00014 -0.00035 1.90741 a12 1.86972 0.00046 0.00009 0.00054 0.00064 1.87035 a13 1.97984 0.00017 -0.00015 0.00093 0.00079 1.98062 a14 2.11107 -0.00051 -0.00014 -0.00141 -0.00155 2.10951 a15 2.06982 0.00000 0.00001 0.00016 0.00018 2.07000 a16 2.12667 0.00005 0.00001 0.00029 0.00030 2.12697 a17 2.03620 0.00005 0.00003 0.00021 0.00023 2.03643 a18 2.05889 -0.00004 0.00005 -0.00007 -0.00003 2.05886 a19 1.86731 -0.00003 0.00000 0.00002 0.00002 1.86733 a20 1.87378 0.00000 0.00002 -0.00006 -0.00004 1.87374 a21 1.98394 -0.00001 0.00010 -0.00098 -0.00087 1.98306 a22 1.97791 0.00005 -0.00009 0.00108 0.00100 1.97890 a23 1.90836 0.00007 0.00017 0.00034 0.00051 1.90887 a24 1.94454 0.00003 -0.00002 0.00008 0.00006 1.94460 a25 1.98495 -0.00007 -0.00013 -0.00049 -0.00062 1.98434 a26 1.89348 -0.00001 0.00003 -0.00075 -0.00072 1.89276 a27 1.99256 -0.00006 -0.00005 0.00074 0.00070 1.99325 a28 1.95247 0.00010 0.00003 0.00006 0.00009 1.95255 a29 1.89440 0.00001 0.00005 -0.00003 0.00002 1.89442 a30 1.98566 0.00002 0.00003 0.00062 0.00065 1.98632 a31 1.95702 -0.00002 -0.00005 -0.00048 -0.00053 1.95649 a32 1.92596 0.00000 -0.00011 0.00009 -0.00002 1.92594 a33 1.93947 -0.00003 0.00020 -0.00046 -0.00026 1.93921 a34 1.97537 0.00004 -0.00009 0.00031 0.00022 1.97559 a35 1.94185 -0.00017 0.00005 -0.00079 -0.00075 1.94111 a36 1.99799 0.00013 0.00002 0.00023 0.00025 1.99824 a37 1.90715 0.00012 -0.00005 0.00061 0.00056 1.90771 a38 1.89906 -0.00002 0.00002 0.00017 0.00019 1.89925 a39 1.90294 0.00001 -0.00005 -0.00047 -0.00052 1.90242 a40 1.90432 -0.00001 0.00003 0.00029 0.00032 1.90464 d1 -0.00042 -0.00050 0.00000 -0.00053 -0.00054 -0.00095 d2 -0.00445 -0.00014 0.00005 0.00042 0.00046 -0.00399 d3 0.01774 -0.00039 -0.00003 0.00016 0.00013 0.01786 d4 3.18630 -0.00016 -0.00014 0.00088 0.00074 3.18704 d6 5.84397 0.00036 0.00065 0.00637 0.00702 5.85099 d7 3.78700 -0.00003 0.00065 0.00529 0.00593 3.79293 d8 1.65622 0.00022 0.00067 0.00567 0.00634 1.66255 d10 3.09282 0.00031 -0.00043 0.00146 0.00103 3.09385 d11 1.05179 -0.00001 -0.00042 0.00179 0.00137 1.05317 d12 5.23573 -0.00018 -0.00029 0.00165 0.00136 5.23709 d13 3.15614 -0.00002 0.00092 0.00575 0.00667 3.16280 d14 3.14069 -0.00017 0.00011 -0.00013 -0.00002 3.14067 d15 3.15305 -0.00005 -0.00009 -0.00020 -0.00029 3.15276 d16 3.13656 0.00007 0.00004 0.00040 0.00045 3.13700 d17 3.13381 0.00019 -0.00005 -0.00009 -0.00014 3.13368 d18 5.46825 -0.00016 0.00034 -0.00061 -0.00027 5.46798 d19 3.06524 0.00013 -0.00045 0.00129 0.00084 3.06608 d20 1.00439 0.00013 -0.00052 0.00178 0.00126 1.00565 d21 5.11474 0.00013 -0.00049 0.00181 0.00132 5.11606 d22 3.08101 0.00003 0.00012 0.00350 0.00362 3.08463 d23 1.01877 0.00002 0.00002 0.00312 0.00314 1.02190 d24 5.17303 0.00009 0.00018 0.00341 0.00359 5.17662 d25 3.09057 -0.00002 0.00052 -0.00574 -0.00521 3.08535 d26 1.00780 -0.00006 0.00059 -0.00574 -0.00515 1.00265 d27 5.14546 -0.00002 0.00059 -0.00641 -0.00582 5.13964 d28 3.28670 0.00001 -0.00086 0.00181 0.00094 3.28765 d29 1.20871 -0.00001 -0.00090 0.00130 0.00040 1.20911 d30 5.34643 0.00000 -0.00082 0.00119 0.00037 5.34680 d31 3.10507 0.00010 -0.00221 0.00950 0.00728 3.11236 d32 1.03144 0.00015 -0.00228 0.00974 0.00746 1.03890 d33 5.20190 0.00003 -0.00247 0.01001 0.00754 5.20944 d34 1.87918 0.00005 0.00277 -0.01299 -0.01022 1.86896 d35 -0.26710 -0.00002 0.00292 -0.01334 -0.01042 -0.27751 d36 3.92608 0.00007 0.00290 -0.01375 -0.01084 3.91523 d37 -0.19027 -0.00001 -0.00941 -0.08096 -0.09037 -0.28064 d38 4.01056 -0.00008 -0.00921 -0.07932 -0.08853 3.92203 d39 1.90093 0.00007 -0.00913 -0.07868 -0.08780 1.81313 d5 7.40332 0.00087 0.00036 -0.00069 -0.00033 7.40299 d9 3.40339 0.02126 0.00000 0.00000 0.00000 3.40339 Item Value Threshold Converged? Maximum Force 0.000929 0.002500 YES RMS Force 0.000198 0.001667 YES Maximum Displacement 0.090368 0.010000 NO RMS Displacement 0.014296 0.006667 NO Predicted change in Energy=-9.650114D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.361221( 1) 3 3 N 2 1.346294( 2) 1 121.292( 42) 4 4 C 3 1.343553( 3) 2 119.400( 43) 1 -0.055( 82) 0 5 5 C 4 1.364403( 4) 3 121.658( 44) 2 -0.228( 83) 0 6 6 C 1 1.406548( 5) 2 121.197( 45) 3 1.024( 84) 0 7 7 C 6 1.506327( 6) 1 120.303( 46) 2 182.604( 85) 0 8 8 Si 7 1.970715( 7) 6 112.282( 47) 1 424.160( 86) 0 9 9 C 8 1.888015( 8) 7 112.617( 48) 6 335.237( 87) 0 10 10 C 8 1.879965( 9) 7 106.892( 49) 6 217.319( 88) 0 11 11 C 8 1.880918( 10) 7 112.148( 50) 6 95.257( 89) 0 12 12 Si 7 1.937218( 11) 6 116.175( 51) 1 195.000( 90) 0 13 13 C 12 1.880418( 12) 7 109.286( 52) 6 177.265( 91) 0 14 14 C 12 1.886748( 13) 7 107.163( 53) 6 60.342( 92) 0 15 15 C 12 1.894872( 14) 7 113.481( 54) 6 300.063( 93) 0 16 16 C 3 1.494994( 15) 2 120.866( 55) 1 181.215( 94) 0 17 17 H 1 1.067312( 16) 2 118.602( 56) 3 179.947( 95) 0 18 18 H 2 1.068598( 17) 1 121.866( 57) 6 180.640( 96) 0 19 19 H 4 1.069594( 18) 3 116.679( 58) 2 179.737( 97) 0 20 20 H 5 1.065230( 19) 4 117.964( 59) 3 179.546( 98) 0 21 21 H 7 1.093750( 20) 6 106.990( 60) 1 313.292( 99) 0 22 22 H 9 1.089143( 21) 8 107.357( 61) 7 175.673(100) 0 23 23 H 9 1.086082( 22) 8 113.621( 62) 7 57.619(101) 0 24 24 H 9 1.086669( 23) 8 113.383( 63) 7 293.129(102) 0 25 25 H 10 1.088572( 24) 8 109.370( 64) 7 176.736(103) 0 26 26 H 10 1.088562( 25) 8 111.418( 65) 7 58.551(104) 0 27 27 H 10 1.084304( 26) 8 113.694( 66) 7 296.599(105) 0 28 28 H 11 1.088771( 27) 8 108.447( 67) 7 176.778(106) 0 29 29 H 11 1.084623( 28) 8 114.205( 68) 7 57.447(107) 0 30 30 H 11 1.087474( 29) 8 111.873( 69) 7 294.480(108) 0 31 31 H 13 1.088745( 30) 12 108.542( 70) 7 188.368(109) 0 32 32 H 13 1.085555( 31) 12 113.808( 71) 7 69.277(110) 0 33 33 H 13 1.087333( 32) 12 112.098( 72) 7 306.349(111) 0 34 34 H 14 1.088467( 33) 12 110.348( 73) 7 178.325(112) 0 35 35 H 14 1.088045( 34) 12 111.109( 74) 7 59.524(113) 0 36 36 H 14 1.087734( 35) 12 113.193( 75) 7 298.479(114) 0 37 37 H 15 1.088441( 36) 12 111.217( 76) 7 107.084(115) 0 38 38 H 15 1.084557( 37) 12 114.491( 77) 7 -15.900(116) 0 39 39 H 15 1.088033( 38) 12 109.304( 78) 7 224.326(117) 0 40 40 H 16 1.077773( 39) 3 108.819( 79) 2 -16.080(118) 0 41 41 H 16 1.078826( 40) 3 109.001( 80) 2 224.716(119) 0 42 42 H 16 1.079615( 41) 3 109.128( 81) 2 103.885(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.361221 3 7 0 1.150450 0.000000 2.060485 4 6 0 2.322024 -0.001116 1.402801 5 6 0 2.377966 -0.006883 0.039558 6 6 0 1.202962 -0.021492 -0.728559 7 6 0 1.181224 0.037986 -2.233555 8 14 0 0.444282 1.738485 -2.903581 9 6 0 -0.714586 2.566138 -1.663978 10 6 0 -0.563339 1.330532 -4.437380 11 6 0 1.792204 2.991995 -3.290452 12 14 0 2.827980 -0.445991 -3.131761 13 6 0 2.561396 -0.386247 -4.992228 14 6 0 3.220656 -2.228083 -2.652420 15 6 0 4.296599 0.654856 -2.660768 16 6 0 1.139490 -0.027215 3.555192 17 1 0 -0.937061 -0.000861 -0.510952 18 1 0 -0.907522 0.006074 1.925375 19 1 0 3.208623 0.003320 2.001093 20 1 0 3.338468 -0.000014 -0.420990 21 1 0 0.428533 -0.680280 -2.570957 22 1 0 -1.008083 3.526825 -2.084897 23 1 0 -0.250647 2.769581 -0.703276 24 1 0 -1.631828 2.009183 -1.492754 25 1 0 -1.038193 2.236838 -4.809014 26 1 0 -1.358544 0.621620 -4.213637 27 1 0 0.026160 0.919779 -5.249469 28 1 0 1.325043 3.882461 -3.707890 29 1 0 2.525273 2.648250 -4.012156 30 1 0 2.324664 3.303730 -2.394959 31 1 0 3.441022 -0.801226 -5.481530 32 1 0 2.423093 0.617010 -5.383095 33 1 0 1.710853 -0.988090 -5.303122 34 1 0 4.125773 -2.564477 -3.154777 35 1 0 2.418213 -2.899847 -2.950179 36 1 0 3.377501 -2.359721 -1.584133 37 1 0 4.996975 0.123844 -2.018737 38 1 0 4.023810 1.582409 -2.169347 39 1 0 4.846712 0.924745 -3.559852 40 1 0 0.153666 0.238282 3.900528 41 1 0 1.853791 0.691813 3.924836 42 1 0 1.392553 -1.020975 3.892784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361221 0.000000 3 N 2.359902 1.346294 0.000000 4 C 2.712867 2.322396 1.343553 0.000000 5 C 2.378305 2.720581 2.364527 1.364403 0.000000 6 C 1.406548 2.411381 2.789622 2.407366 1.403870 7 C 2.526954 3.784065 4.294318 3.811303 2.569289 8 Si 3.413283 4.626906 5.306879 5.009696 3.930332 9 C 3.140784 4.030822 4.892346 5.021646 4.368793 10 C 4.666692 5.975905 6.850522 6.648784 5.521135 11 C 4.794904 5.813956 6.164123 5.591605 4.519442 12 Si 4.243148 5.327595 5.474709 4.584339 3.233047 13 C 5.624258 6.861214 7.202827 6.411086 5.049399 14 C 4.729938 5.607699 5.609062 4.712933 3.590348 15 C 5.096007 5.921654 5.711157 4.565286 3.377989 16 C 3.733439 2.472384 1.494994 2.455983 3.727454 17 H 1.067312 2.093589 3.312098 3.779429 3.360431 18 H 2.128544 1.068598 2.062411 3.271559 3.788258 19 H 3.781487 3.271805 2.059032 1.069594 2.130191 20 H 3.364907 3.784395 3.308344 2.087911 1.065230 21 H 2.693741 4.013532 4.736475 4.453911 3.326941 22 H 4.219185 5.032937 5.855079 5.974949 5.335328 23 H 2.868449 3.463459 4.155963 4.327928 3.894889 24 H 2.987975 3.852902 4.939980 5.297026 4.742462 25 H 5.404434 6.644779 7.548750 7.408518 6.341378 26 H 4.470659 5.771576 6.785726 6.743793 5.696155 27 H 5.329503 6.674422 7.452883 7.097305 5.862039 28 H 5.529710 6.521129 6.955440 6.495791 5.502637 29 H 5.430251 6.501031 6.766116 6.031766 4.846423 30 H 4.696224 5.516120 5.669602 5.034381 4.109729 31 H 6.521485 7.701028 7.922795 7.020423 5.678334 32 H 5.935469 7.192905 7.576755 6.814740 5.458612 33 H 5.659191 6.951030 7.450711 6.805663 5.472845 34 H 5.792336 6.632705 6.529016 5.531351 4.449706 35 H 4.791704 5.731059 5.926474 5.230710 4.160455 36 H 4.414213 5.064672 4.879680 3.949534 3.028413 37 H 5.390770 6.034005 5.608132 4.344871 3.333599 38 H 4.837472 5.582112 5.352728 4.261909 3.180238 39 H 6.084268 6.968696 6.790117 5.644394 4.463002 40 H 3.910820 2.555087 2.106208 3.316282 4.462589 41 H 4.395393 3.238405 2.109288 2.657076 3.982251 42 H 4.258563 3.064377 2.111474 2.846761 4.104482 6 7 8 9 10 6 C 0.000000 7 C 1.506327 0.000000 8 Si 2.898937 1.970715 0.000000 9 C 3.353778 3.210930 1.888015 0.000000 10 C 4.324713 3.093707 1.879965 3.039961 0.000000 11 C 3.998950 3.196326 1.880918 3.018405 3.102337 12 Si 2.931939 1.937218 3.241299 4.876175 4.044962 13 C 4.489684 3.113700 3.655011 5.525024 3.608206 14 C 3.555471 3.077304 4.848196 6.280741 5.492581 15 C 3.709645 3.204466 4.009184 5.455141 5.218418 16 C 4.284225 5.789264 6.731772 6.115783 8.283979 17 H 2.151157 2.730568 3.264676 2.822844 4.162826 18 H 3.390909 4.654092 5.305416 4.413004 6.508249 19 H 3.387373 4.695081 5.891367 5.949147 7.579125 20 H 2.157649 2.817896 4.190698 4.955543 5.755506 21 H 2.104322 1.093750 2.441580 3.559292 2.917312 22 H 4.395329 4.121549 2.444947 1.089143 3.248951 23 H 3.147015 3.442908 2.527336 1.086082 4.013997 24 H 3.569827 3.513924 2.524666 1.086669 3.205161 25 H 5.174257 4.048920 2.465109 3.178744 1.088572 26 H 4.372718 3.272885 2.492752 3.270565 1.088562 27 H 4.765446 3.347756 2.519583 4.014344 1.084304 28 H 4.912450 4.119992 2.453423 3.173385 3.257374 29 H 4.433738 3.432691 2.527278 4.002170 3.384778 30 H 3.884868 3.463899 2.498905 3.211762 4.050378 31 H 5.311086 4.044788 4.698554 6.571296 4.655056 32 H 4.853979 3.434693 3.364727 5.241752 3.212828 33 H 4.703073 3.279571 3.846585 5.635483 3.361170 34 H 4.571229 4.036314 5.668506 7.209353 6.229280 35 H 3.833714 3.267194 5.041101 6.430065 5.384935 36 H 3.305744 3.315778 5.209608 6.404346 6.106489 37 H 4.010015 3.822758 4.910910 6.221944 6.182478 38 H 3.550430 3.235686 3.657387 4.865749 5.123413 39 H 4.710467 3.997651 4.524849 6.100537 5.495760 40 H 4.753625 6.222778 6.973591 6.093973 8.439658 41 H 4.752522 6.229415 7.050498 6.429968 8.727952 42 H 4.731990 6.220779 7.396244 6.941543 8.873936 11 12 13 14 15 11 C 0.000000 12 Si 3.594129 0.000000 13 C 3.860080 1.880418 0.000000 14 C 5.449475 1.886748 3.049867 0.000000 15 C 3.482918 1.894872 3.087156 3.077184 0.000000 16 C 7.510293 6.909538 8.672318 6.907207 7.005049 17 H 4.912402 4.608939 5.698207 5.180059 5.695864 18 H 6.588557 6.303409 7.748583 6.556639 6.966814 19 H 6.240102 5.166523 7.034003 5.160861 4.831267 20 H 4.424575 2.794240 4.652874 3.155543 2.522593 21 H 3.982823 2.475225 3.240080 3.193475 4.092993 22 H 3.095321 5.620905 6.042010 7.164027 6.059660 23 H 3.303965 5.071034 6.021789 6.389503 5.383427 24 H 3.990192 5.348281 5.963852 6.545674 6.192310 25 H 3.299612 4.995802 4.457710 6.536376 5.964699 26 H 4.049465 4.453900 4.121641 5.614916 5.864567 27 H 3.354213 3.768316 2.863441 5.182519 5.000821 28 H 1.088771 4.618034 4.626008 6.484298 4.510437 29 H 1.084623 3.231261 3.189046 5.109899 2.989559 30 H 1.087474 3.854428 4.518604 5.609817 3.312962 31 H 4.680593 2.454267 1.088745 3.176216 3.287687 32 H 3.227651 2.522382 1.085555 4.023339 3.304924 33 H 4.460778 2.501330 1.087333 3.292919 4.045663 34 H 6.028128 2.484508 3.250875 1.088467 3.261492 35 H 5.934769 2.494452 3.241705 1.088045 4.030882 36 H 5.836571 2.521803 4.021908 1.087734 3.330399 37 H 4.484875 2.503612 3.877356 3.014702 1.088441 38 H 2.867729 2.543749 3.739374 3.924063 1.084557 39 H 3.698124 2.477389 2.998845 3.661669 1.088033 40 H 7.872606 7.554686 9.234084 7.643985 7.770973 41 H 7.573309 7.213820 9.009825 7.324916 7.024162 42 H 8.237872 7.192725 8.984015 6.902084 7.361449 16 17 18 19 20 16 C 0.000000 17 H 4.565772 0.000000 18 H 2.616805 2.436515 0.000000 19 H 2.587946 4.847379 4.116842 0.000000 20 H 4.543816 4.276475 4.851174 2.425563 0.000000 21 H 6.201745 2.563216 4.740582 5.394427 3.681418 22 H 7.003846 3.863537 5.337422 6.847701 5.839493 23 H 5.281013 2.860681 3.870175 5.189640 4.542256 24 H 6.108099 2.342416 4.027489 6.297652 5.467119 25 H 8.934661 4.846737 7.095447 8.330762 6.588886 26 H 8.186321 3.778228 6.186257 7.737194 6.068980 27 H 8.925153 4.922288 7.292805 7.971112 5.927193 28 H 8.250597 5.515226 7.193358 7.154586 5.470941 29 H 8.145137 5.591420 7.349792 6.604679 4.535533 30 H 6.921280 5.010854 6.323515 5.567707 3.979833 31 H 9.357269 6.671945 8.626923 7.529339 5.124600 32 H 9.052935 5.950645 8.054810 7.451168 5.083416 33 H 8.928576 5.563360 7.752124 7.521819 5.240290 34 H 7.770409 6.260529 7.599324 5.832473 3.830132 35 H 7.225441 5.060812 6.578443 5.793809 3.956350 36 H 6.071403 5.033030 6.022877 4.297246 2.631092 37 H 6.780243 6.123868 7.101618 4.401337 2.306249 38 H 6.609125 5.465095 6.600728 4.533280 2.455710 39 H 8.079206 6.603376 8.002679 5.869963 3.603114 40 H 1.077773 4.550607 2.254167 3.604972 5.373571 41 H 1.078826 5.286290 3.477489 2.451607 4.644253 42 H 1.079615 5.085334 3.196228 2.815277 4.841239 21 22 23 24 25 21 H 0.000000 22 H 4.472119 0.000000 23 H 3.981338 1.748143 0.000000 24 H 3.555393 1.744399 1.763275 0.000000 25 H 3.958505 3.014264 4.214395 3.376656 0.000000 26 H 2.754448 3.618643 4.261901 3.066466 1.751008 27 H 3.145874 4.228578 4.915919 4.248368 1.749712 28 H 4.786956 2.864273 3.570575 4.142353 3.083088 29 H 4.189568 4.119566 4.320780 4.902783 3.674579 30 H 4.415725 3.354566 3.127193 4.259537 4.274895 31 H 4.190603 7.075569 7.015040 7.038646 5.453941 32 H 3.683660 5.578360 5.803719 5.789238 3.864442 33 H 3.033780 6.175277 6.255090 5.888639 4.266328 34 H 4.190540 8.037728 7.322232 7.538610 7.242628 35 H 3.004848 7.334189 6.656861 6.528820 6.464328 36 H 3.534227 7.357686 6.344218 6.647485 7.143288 37 H 4.671427 6.902563 6.022284 6.911743 6.976650 38 H 4.266974 5.395167 4.672229 5.711931 5.746302 39 H 4.803574 6.574568 6.127521 6.886246 6.157443 40 H 6.542127 6.927444 5.269341 5.950763 9.015036 41 H 6.790384 7.234950 5.492286 6.575355 9.329030 42 H 6.544108 7.885316 6.179983 6.879881 9.604330 26 27 28 29 30 26 H 0.000000 27 H 1.754780 0.000000 28 H 4.253293 3.583441 0.000000 29 H 4.385414 3.280872 1.748258 0.000000 30 H 4.905846 4.372022 1.748702 1.756481 0.000000 31 H 5.164095 3.831056 5.436918 3.859603 5.255839 32 H 3.958337 2.419672 3.830821 2.452723 4.019591 33 H 3.633090 2.545787 5.139638 3.943709 5.220526 34 H 6.430406 5.773612 7.050746 5.519893 6.185238 35 H 5.316102 5.059465 6.911501 5.649835 6.229076 36 H 6.183268 5.951580 6.905633 5.630396 5.817266 37 H 6.742254 5.981651 5.519377 4.056557 4.170667 38 H 5.837120 5.089935 3.865319 2.603377 2.429185 39 H 6.246961 5.108087 4.601321 2.926453 3.657496 40 H 8.262772 9.176227 8.517053 8.604826 7.330986 41 H 8.749786 9.357354 8.289651 8.202095 6.854461 42 H 8.716692 9.445335 9.045358 8.788307 7.688148 31 32 33 34 35 31 H 0.000000 32 H 1.748503 0.000000 33 H 1.749352 1.757847 0.000000 34 H 2.998619 4.241035 3.596140 0.000000 35 H 3.443557 4.276376 3.113120 1.752169 0.000000 36 H 4.197934 4.919750 4.299997 1.751787 1.754439 37 H 3.907388 4.264621 4.777257 3.045759 4.081704 38 H 4.122125 3.717858 4.666667 4.263582 4.824756 39 H 2.940712 3.048417 4.065900 3.585876 4.571303 40 H 9.995514 9.564486 9.414669 8.567988 7.868177 41 H 9.655474 9.325625 9.380710 8.117034 7.777173 42 H 9.598035 9.475598 9.201472 7.714986 7.169957 36 37 38 39 40 36 H 0.000000 37 H 2.996610 0.000000 38 H 4.037398 1.759872 0.000000 39 H 4.104846 1.743288 1.744476 0.000000 40 H 6.871989 7.649081 7.323119 8.840429 0.000000 41 H 6.479374 6.747463 6.530023 8.064265 1.759746 42 H 5.977364 7.017732 7.102856 8.441494 1.766530 41 42 41 H 0.000000 42 H 1.774095 0.000000 Interatomic angles: C1-C2-N3=121.292 C2-N3-C4=119.3995 N3-C4-C5=121.6583 C2-C1-C6=121.1966 C1-C6-C7=120.303 C6-C7-Si8=112.2816 C7-Si8-C9=112.6169 C7-Si8-C10=106.892 C9-Si8-C10=107.5664 C7-Si8-C11=112.1483 C9-Si8-C11=106.4254 C10-Si8-C11=111.1559 C6-C7-Si12=116.1751 Si8-C7-Si12=112.0746 C7-Si12-C13=109.2863 C7-Si12-C14=107.1632 C13-Si12-C14=108.112 C7-Si12-C15=113.4813 C13-Si12-C15=109.7152 C14-Si12-C15=108.922 C2-N3-C16=120.8662 C4-N3-C16=119.7222 C2-C1-H17=118.6023 C6-C1-H17=120.1923 C1-C2-H18=121.8663 N3-C2-H18=116.8407 N3-C4-H19=116.6789 C5-C4-H19=121.6629 C4-C5-H20=117.9643 C6-C7-H21=106.9903 Si8-C7-H21=101.7964 Si12-C7-H21=106.1348 Si8-C9-H22=107.3575 Si8-C9-H23=113.6211 H22-C9-H23=106.9621 Si8-C9-H24=113.3829 H22-C9-H24=106.5899 H23-C9-H24=108.4934 Si8-C10-H25=109.3701 Si8-C10-H26=111.4176 H25-C10-H26=107.08 Si8-C10-H27=113.694 H25-C10-H27=107.269 H26-C10-H27=107.7216 Si8-C11-H28=108.4469 Si8-C11-H29=114.2049 H28-C11-H29=107.1027 Si8-C11-H30=111.8731 H28-C11-H30=106.9392 H29-C11-H30=107.9297 Si12-C13-H31=108.5421 Si12-C13-H32=113.8076 H31-C13-H32=107.0599 Si12-C13-H33=112.0985 H31-C13-H33=107.0085 H32-C13-H33=107.9949 Si12-C14-H34=110.348 Si12-C14-H35=111.1087 H34-C14-H35=107.2273 Si12-C14-H36=113.1932 H34-C14-H36=107.2157 H35-C14-H36=107.4815 Si12-C15-H37=111.2173 Si12-C15-H38=114.4906 H37-C15-H38=108.1686 Si12-C15-H39=109.3039 H37-C15-H39=106.4455 H38-C15-H39=106.8249 N3-C16-H40=108.8188 N3-C16-H41=109.0009 H40-C16-H41=109.3692 N3-C16-H42=109.1277 H40-C16-H42=109.9353 H41-C16-H42=110.5576 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.770300 0.838915 -1.004196 2 6 0 -3.112401 0.795405 -0.781049 3 7 0 -3.655949 -0.126601 0.035632 4 6 0 -2.859051 -1.022446 0.641891 5 6 0 -1.508489 -1.026207 0.448080 6 6 0 -0.901757 -0.091892 -0.406193 7 6 0 0.585807 0.010235 -0.620075 8 14 0 1.337792 1.666428 0.138384 9 6 0 0.058595 3.048219 0.275897 10 6 0 2.677926 2.249483 -1.044137 11 6 0 2.026407 1.404972 1.869077 12 14 0 1.627627 -1.550075 -0.137521 13 6 0 3.434648 -1.244949 -0.558884 14 6 0 1.011122 -2.981744 -1.200564 15 6 0 1.469141 -2.028363 1.689132 16 6 0 -5.134008 -0.182747 0.252878 17 1 0 -1.385452 1.587495 -1.660455 18 1 0 -3.783057 1.490836 -1.237664 19 1 0 -3.336024 -1.732130 1.284445 20 1 0 -0.931858 -1.758324 0.964043 21 1 0 0.744950 0.162536 -1.691414 22 1 0 0.540798 3.889174 0.772393 23 1 0 -0.807666 2.781344 0.874182 24 1 0 -0.287078 3.413351 -0.687451 25 1 0 3.082626 3.196834 -0.692381 26 1 0 2.279431 2.422916 -2.042180 27 1 0 3.508721 1.558776 -1.135891 28 1 0 2.475523 2.337911 2.205740 29 1 0 2.793576 0.640813 1.931687 30 1 0 1.244898 1.154005 2.582421 31 1 0 3.983523 -2.175484 -0.423952 32 1 0 3.911529 -0.499818 0.070238 33 1 0 3.567901 -0.944506 -1.595355 34 1 0 1.584643 -3.882880 -0.991308 35 1 0 1.129925 -2.762858 -2.259723 36 1 0 -0.036577 -3.220484 -1.031754 37 1 0 0.867232 -2.927113 1.810206 38 1 0 1.050844 -1.253388 2.322145 39 1 0 2.454693 -2.261820 2.086627 40 1 0 -5.570655 0.742390 -0.086319 41 1 0 -5.329726 -0.305585 1.306667 42 1 0 -5.542777 -1.010006 -0.307585 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5680202 0.3045067 0.2360744 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1426.0342414337 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.66779862 A.U. after 11 cycles Convg = 0.2437D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000454956 -0.009560657 -0.000212725 2 6 -0.000093814 -0.000062127 -0.000027438 3 7 0.000500558 -0.000070731 0.000038603 4 6 -0.000071803 0.000036339 -0.000021579 5 6 -0.000028697 0.000020260 -0.000122920 6 6 -0.000718742 0.010686066 0.000306456 7 6 0.003036968 0.005422661 0.000388130 8 14 0.000052004 0.000070881 0.000087987 9 6 0.000003664 -0.000039984 -0.000032319 10 6 -0.000044429 0.000032159 0.000008711 11 6 0.000042504 -0.000022797 0.000029261 12 14 -0.001989923 -0.006399649 -0.000384238 13 6 -0.000009215 0.000039682 0.000004625 14 6 0.000045333 0.000017733 0.000026318 15 6 -0.000069646 -0.000026205 -0.000088722 16 6 -0.000336522 0.000045550 -0.000014763 17 1 0.000030376 -0.000054727 0.000023969 18 1 -0.000029631 0.000016690 0.000059907 19 1 -0.000024631 -0.000032268 -0.000062349 20 1 -0.000007552 -0.000075226 0.000011513 21 1 0.000021024 -0.000053888 0.000013302 22 1 -0.000028706 -0.000023531 -0.000022676 23 1 0.000016265 0.000068288 -0.000001529 24 1 0.000049456 -0.000015183 0.000048708 25 1 0.000008816 -0.000023629 -0.000021331 26 1 -0.000007857 0.000013135 -0.000013279 27 1 0.000044271 -0.000056907 -0.000003118 28 1 0.000015069 -0.000005655 -0.000005277 29 1 0.000036994 -0.000043017 -0.000013999 30 1 0.000022349 0.000011379 -0.000017560 31 1 0.000003128 0.000008753 0.000003309 32 1 -0.000021438 0.000004368 -0.000007250 33 1 0.000001210 -0.000006363 -0.000010273 34 1 0.000014884 0.000016935 0.000033625 35 1 0.000018631 -0.000011921 -0.000058076 36 1 -0.000004869 -0.000002566 -0.000002307 37 1 -0.000014280 0.000010396 0.000002196 38 1 0.000040521 0.000047925 0.000059870 39 1 -0.000065755 0.000010057 0.000005861 40 1 -0.000071684 0.000015931 0.000013032 41 1 0.000043318 -0.000062098 -0.000002135 42 1 0.000046807 0.000053943 -0.000019520 ------------------------------------------------------------------- Cartesian Forces: Max 0.010686066 RMS 0.001519287 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000148( 1) 3 N 2 -0.000051( 2) 1 -0.000373( 42) 4 C 3 -0.000020( 3) 2 -0.000765( 43) 1 -0.000359( 82) 0 5 C 4 0.000110( 4) 3 -0.000092( 44) 2 -0.000110( 83) 0 6 C 1 0.000103( 5) 2 -0.000267( 45) 3 -0.000401( 84) 0 7 C 6 -0.000085( 6) 1 0.000215( 46) 2 -0.000192( 85) 0 8 Si 7 -0.000124( 7) 6 0.000531( 47) 1 0.000942( 86) 0 9 C 8 -0.000035( 8) 7 -0.000001( 48) 6 0.000218( 87) 0 10 C 8 0.000031( 9) 7 -0.000197( 49) 6 -0.000075( 88) 0 11 C 8 0.000045( 10) 7 -0.000469( 50) 6 0.000173( 89) 0 12 Si 7 0.000020( 11) 6 0.000920( 51) 1 0.021090( 90) 0 13 C 12 0.000015( 12) 7 -0.000118( 52) 6 0.000099( 91) 0 14 C 12 -0.000004( 13) 7 0.000259( 53) 6 -0.000088( 92) 0 15 C 12 -0.000065( 14) 7 -0.000144( 54) 6 -0.000177( 93) 0 16 C 3 -0.000022( 15) 2 -0.000848( 55) 1 -0.000115( 94) 0 17 H 1 -0.000038( 16) 2 -0.000013( 56) 3 -0.000097( 95) 0 18 H 2 0.000057( 17) 1 0.000071( 57) 6 -0.000028( 96) 0 19 H 4 -0.000055( 18) 3 0.000077( 58) 2 0.000058( 97) 0 20 H 5 -0.000012( 19) 4 -0.000013( 59) 3 0.000134( 98) 0 21 H 7 0.000017( 20) 6 -0.000045( 60) 1 -0.000104( 99) 0 22 H 9 -0.000004( 21) 8 -0.000014( 61) 7 0.000084( 100) 0 23 H 9 0.000018( 22) 8 0.000026( 62) 7 0.000125( 101) 0 24 H 9 -0.000026( 23) 8 0.000012( 63) 7 0.000124( 102) 0 25 H 10 -0.000016( 24) 8 0.000051( 64) 7 0.000029( 103) 0 26 H 10 -0.000006( 25) 8 0.000031( 65) 7 0.000023( 104) 0 27 H 10 0.000048( 26) 8 -0.000063( 66) 7 0.000083( 105) 0 28 H 11 -0.000009( 27) 8 0.000024( 67) 7 -0.000016( 106) 0 29 H 11 0.000048( 28) 8 -0.000043( 68) 7 -0.000049( 107) 0 30 H 11 0.000000( 29) 8 0.000060( 69) 7 0.000016( 108) 0 31 H 13 -0.000002( 30) 12 -0.000006( 70) 7 -0.000018( 109) 0 32 H 13 0.000009( 31) 12 0.000015( 71) 7 -0.000037( 110) 0 33 H 13 0.000006( 32) 12 0.000017( 72) 7 -0.000013( 111) 0 34 H 14 -0.000008( 33) 12 -0.000003( 73) 7 0.000076( 112) 0 35 H 14 0.000010( 34) 12 -0.000007( 74) 7 0.000118( 113) 0 36 H 14 -0.000003( 35) 12 0.000004( 75) 7 0.000009( 114) 0 37 H 15 -0.000013( 36) 12 0.000000( 76) 7 -0.000023( 115) 0 38 H 15 0.000058( 37) 12 0.000113( 77) 7 0.000063( 116) 0 39 H 15 -0.000036( 38) 12 -0.000069( 78) 7 0.000088( 117) 0 40 H 16 0.000074( 39) 3 -0.000023( 79) 2 0.000007( 118) 0 41 H 16 -0.000013( 40) 3 0.000007( 80) 2 -0.000144( 119) 0 42 H 16 -0.000045( 41) 3 -0.000013( 81) 2 0.000113( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.021089968 RMS 0.001935480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 11 out of a maximum of 130 on scan point 9 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 3 4 5 6 7 8 9 10 11 Trust test= 8.75D-01 RLast= 1.57D-01 DXMaxT set to 2.00D-01 Maximum step size ( 0.200) exceeded in linear search. -- Step size scaled by 0.800 Quartic linear search produced a step of 1.28244. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57233 -0.00015 -0.00039 0.00000 -0.00039 2.57195 r2 2.54413 -0.00005 0.00056 0.00000 0.00056 2.54468 r3 2.53895 -0.00002 -0.00048 0.00000 -0.00048 2.53847 r4 2.57835 0.00011 0.00040 0.00000 0.00040 2.57875 r5 2.65799 0.00010 0.00044 0.00000 0.00044 2.65843 r6 2.84655 -0.00009 -0.00034 0.00000 -0.00034 2.84621 r7 3.72411 -0.00012 0.00097 0.00000 0.00097 3.72508 r8 3.56783 -0.00003 -0.00015 0.00000 -0.00015 3.56769 r9 3.55262 0.00003 -0.00002 0.00000 -0.00002 3.55260 r10 3.55442 0.00005 0.00018 0.00000 0.00018 3.55460 r11 3.66081 0.00002 -0.00007 0.00000 -0.00007 3.66074 r12 3.55348 0.00001 0.00014 0.00000 0.00014 3.55362 r13 3.56544 0.00000 -0.00007 0.00000 -0.00007 3.56537 r14 3.58079 -0.00007 -0.00024 0.00000 -0.00024 3.58055 r15 2.82513 -0.00002 -0.00004 0.00000 -0.00004 2.82509 r16 2.01693 -0.00004 0.00004 0.00000 0.00004 2.01697 r17 2.01936 0.00006 0.00010 0.00000 0.00010 2.01946 r18 2.02124 -0.00006 -0.00012 0.00000 -0.00012 2.02112 r19 2.01299 -0.00001 -0.00008 0.00000 -0.00008 2.01291 r20 2.06689 0.00002 0.00012 0.00000 0.00012 2.06701 r21 2.05818 0.00000 -0.00002 0.00000 -0.00002 2.05816 r22 2.05240 0.00002 0.00015 0.00000 0.00015 2.05254 r23 2.05351 -0.00003 -0.00020 0.00000 -0.00020 2.05330 r24 2.05710 -0.00002 -0.00005 0.00000 -0.00005 2.05705 r25 2.05708 -0.00001 0.00000 0.00000 0.00000 2.05708 r26 2.04904 0.00005 0.00013 0.00000 0.00013 2.04917 r27 2.05748 -0.00001 0.00007 0.00000 0.00007 2.05755 r28 2.04964 0.00005 -0.00010 0.00000 -0.00010 2.04954 r29 2.05503 0.00000 -0.00009 0.00000 -0.00009 2.05494 r30 2.05743 0.00000 0.00000 0.00000 0.00000 2.05744 r31 2.05140 0.00001 -0.00004 0.00000 -0.00004 2.05136 r32 2.05476 0.00001 0.00001 0.00000 0.00001 2.05477 r33 2.05690 -0.00001 0.00002 0.00000 0.00002 2.05692 r34 2.05611 0.00001 0.00000 0.00000 0.00000 2.05611 r35 2.05552 0.00000 -0.00002 0.00000 -0.00002 2.05550 r36 2.05686 -0.00001 -0.00004 0.00000 -0.00004 2.05682 r37 2.04952 0.00006 -0.00009 0.00000 -0.00009 2.04943 r38 2.05609 -0.00004 0.00011 0.00000 0.00011 2.05620 r39 2.03669 0.00007 0.00018 0.00000 0.00018 2.03687 r40 2.03869 -0.00001 -0.00039 0.00000 -0.00039 2.03829 r41 2.04018 -0.00004 0.00023 0.00000 0.00023 2.04041 a1 2.11694 -0.00037 -0.00011 0.00000 -0.00011 2.11684 a2 2.08391 -0.00076 0.00002 0.00000 0.00002 2.08394 a3 2.12334 -0.00009 0.00006 0.00000 0.00006 2.12339 a4 2.11528 -0.00027 -0.00003 0.00000 -0.00003 2.11525 a5 2.09968 0.00021 -0.00025 0.00000 -0.00025 2.09944 a6 1.95968 0.00053 0.00028 0.00000 0.00028 1.95996 a7 1.96554 0.00000 0.00058 0.00000 0.00058 1.96612 a8 1.86562 -0.00020 -0.00069 0.00000 -0.00069 1.86493 a9 1.95736 -0.00047 0.00095 0.00000 0.00095 1.95831 a10 2.02764 0.00092 0.00109 0.00000 0.00109 2.02873 a11 1.90741 -0.00012 -0.00045 0.00000 -0.00045 1.90695 a12 1.87035 0.00026 0.00082 0.00000 0.00082 1.87117 a13 1.98062 -0.00014 0.00101 0.00000 0.00101 1.98163 a14 2.10951 -0.00085 -0.00199 0.00000 -0.00199 2.10752 a15 2.07000 -0.00001 0.00023 0.00000 0.00023 2.07023 a16 2.12697 0.00007 0.00038 0.00000 0.00038 2.12735 a17 2.03643 0.00008 0.00030 0.00000 0.00030 2.03673 a18 2.05886 -0.00001 -0.00004 0.00000 -0.00004 2.05883 a19 1.86733 -0.00004 0.00003 0.00000 0.00003 1.86736 a20 1.87374 -0.00001 -0.00005 0.00000 -0.00005 1.87369 a21 1.98306 0.00003 -0.00112 0.00000 -0.00112 1.98194 a22 1.97890 0.00001 0.00128 0.00000 0.00128 1.98018 a23 1.90887 0.00005 0.00065 0.00000 0.00065 1.90952 a24 1.94460 0.00003 0.00008 0.00000 0.00008 1.94469 a25 1.98434 -0.00006 -0.00079 0.00000 -0.00079 1.98354 a26 1.89276 0.00002 -0.00093 0.00000 -0.00093 1.89183 a27 1.99325 -0.00004 0.00089 0.00000 0.00089 1.99414 a28 1.95255 0.00006 0.00011 0.00000 0.00011 1.95267 a29 1.89442 -0.00001 0.00003 0.00000 0.00003 1.89444 a30 1.98632 0.00001 0.00084 0.00000 0.00084 1.98716 a31 1.95649 0.00002 -0.00068 0.00000 -0.00068 1.95581 a32 1.92594 0.00000 -0.00003 0.00000 -0.00003 1.92591 a33 1.93921 -0.00001 -0.00033 0.00000 -0.00033 1.93888 a34 1.97559 0.00000 0.00028 0.00000 0.00028 1.97588 a35 1.94111 0.00000 -0.00096 0.00000 -0.00096 1.94015 a36 1.99824 0.00011 0.00032 0.00000 0.00032 1.99856 a37 1.90771 -0.00007 0.00072 0.00000 0.00072 1.90844 a38 1.89925 -0.00002 0.00024 0.00000 0.00024 1.89948 a39 1.90242 0.00001 -0.00066 0.00000 -0.00066 1.90176 a40 1.90464 -0.00001 0.00041 0.00000 0.00041 1.90505 d1 -0.00095 -0.00036 -0.00069 0.00000 -0.00069 -0.00164 d2 -0.00399 -0.00011 0.00060 0.00000 0.00060 -0.00339 d3 0.01786 -0.00040 0.00016 0.00000 0.00016 0.01803 d4 3.18704 -0.00019 0.00095 0.00000 0.00095 3.18798 d6 5.85099 0.00022 0.00900 0.00000 0.00900 5.86000 d7 3.79293 -0.00008 0.00761 0.00000 0.00761 3.80054 d8 1.66255 0.00017 0.00812 0.00000 0.00812 1.67067 d10 3.09385 0.00010 0.00132 0.00000 0.00132 3.09517 d11 1.05317 -0.00009 0.00176 0.00000 0.00176 1.05493 d12 5.23709 -0.00018 0.00174 0.00000 0.00174 5.23883 d13 3.16280 -0.00012 0.00855 0.00000 0.00855 3.17135 d14 3.14067 -0.00010 -0.00002 0.00000 -0.00002 3.14065 d15 3.15276 -0.00003 -0.00037 0.00000 -0.00037 3.15240 d16 3.13700 0.00006 0.00057 0.00000 0.00057 3.13757 d17 3.13368 0.00013 -0.00018 0.00000 -0.00018 3.13350 d18 5.46798 -0.00010 -0.00035 0.00000 -0.00035 5.46763 d19 3.06608 0.00008 0.00108 0.00000 0.00108 3.06716 d20 1.00565 0.00013 0.00162 0.00000 0.00162 1.00726 d21 5.11606 0.00012 0.00169 0.00000 0.00169 5.11775 d22 3.08463 0.00003 0.00464 0.00000 0.00464 3.08927 d23 1.02190 0.00002 0.00402 0.00000 0.00402 1.02592 d24 5.17662 0.00008 0.00461 0.00000 0.00461 5.18123 d25 3.08535 -0.00002 -0.00669 0.00000 -0.00669 3.07866 d26 1.00265 -0.00005 -0.00661 0.00000 -0.00661 0.99604 d27 5.13964 0.00002 -0.00746 0.00000 -0.00746 5.13218 d28 3.28765 -0.00002 0.00121 0.00000 0.00121 3.28886 d29 1.20911 -0.00004 0.00051 0.00000 0.00051 1.20962 d30 5.34680 -0.00001 0.00047 0.00000 0.00047 5.34727 d31 3.11236 0.00008 0.00934 0.00000 0.00934 3.12170 d32 1.03890 0.00012 0.00957 0.00000 0.00957 1.04846 d33 5.20944 0.00001 0.00967 0.00000 0.00967 5.21911 d34 1.86896 -0.00002 -0.01311 0.00000 -0.01311 1.85585 d35 -0.27751 0.00006 -0.01336 0.00000 -0.01336 -0.29087 d36 3.91523 0.00009 -0.01391 0.00000 -0.01391 3.90133 d37 -0.28064 0.00001 -0.11589 0.00000 -0.11589 -0.39653 d38 3.92203 -0.00014 -0.11353 0.00000 -0.11353 3.80851 d39 1.81313 0.00011 -0.11260 0.00000 -0.11260 1.70053 d5 7.40299 0.00094 -0.00043 0.00000 -0.00043 7.40256 d9 3.40339 0.02109 0.00000 0.00000 0.00000 3.40339 Item Value Threshold Converged? Maximum Force 0.000942 0.002500 YES RMS Force 0.000200 0.001667 YES Maximum Displacement 0.115891 0.010000 NO RMS Displacement 0.018334 0.006667 NO Predicted change in Energy=-4.761819D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.361017( 1) 3 3 N 2 1.346588( 2) 1 121.286( 42) 4 4 C 3 1.343301( 3) 2 119.401( 43) 1 -0.094( 82) 0 5 5 C 4 1.364617( 4) 3 121.661( 44) 2 -0.194( 83) 0 6 6 C 1 1.406781( 5) 2 121.195( 45) 3 1.033( 84) 0 7 7 C 6 1.506149( 6) 1 120.289( 46) 2 182.658( 85) 0 8 8 Si 7 1.971229( 7) 6 112.298( 47) 1 424.135( 86) 0 9 9 C 8 1.887938( 8) 7 112.650( 48) 6 335.753( 87) 0 10 10 C 8 1.879953( 9) 7 106.853( 49) 6 217.755( 88) 0 11 11 C 8 1.881015( 10) 7 112.203( 50) 6 95.723( 89) 0 12 12 Si 7 1.937181( 11) 6 116.238( 51) 1 195.000( 90) 0 13 13 C 12 1.880494( 12) 7 109.260( 52) 6 177.340( 91) 0 14 14 C 12 1.886713( 13) 7 107.210( 53) 6 60.443( 92) 0 15 15 C 12 1.894745( 14) 7 113.539( 54) 6 300.163( 93) 0 16 16 C 3 1.494971( 15) 2 120.752( 55) 1 181.705( 94) 0 17 17 H 1 1.067336( 16) 2 118.615( 56) 3 179.946( 95) 0 18 18 H 2 1.068650( 17) 1 121.888( 57) 6 180.619( 96) 0 19 19 H 4 1.069530( 18) 3 116.696( 58) 2 179.770( 97) 0 20 20 H 5 1.065186( 19) 4 117.962( 59) 3 179.536( 98) 0 21 21 H 7 1.093813( 20) 6 106.992( 60) 1 313.272( 99) 0 22 22 H 9 1.089133( 21) 8 107.354( 61) 7 175.735(100) 0 23 23 H 9 1.086160( 22) 8 113.557( 62) 7 57.712(101) 0 24 24 H 9 1.086561( 23) 8 113.456( 63) 7 293.226(102) 0 25 25 H 10 1.088545( 24) 8 109.407( 64) 7 177.002(103) 0 26 26 H 10 1.088562( 25) 8 111.422( 65) 7 58.781(104) 0 27 27 H 10 1.084375( 26) 8 113.649( 66) 7 296.863(105) 0 28 28 H 11 1.088807( 27) 8 108.394( 67) 7 176.394(106) 0 29 29 H 11 1.084570( 28) 8 114.256( 68) 7 57.069(107) 0 30 30 H 11 1.087426( 29) 8 111.880( 69) 7 294.052(108) 0 31 31 H 13 1.088748( 30) 12 108.544( 70) 7 188.438(109) 0 32 32 H 13 1.085535( 31) 12 113.856( 71) 7 69.306(110) 0 33 33 H 13 1.087337( 32) 12 112.060( 72) 7 306.376(111) 0 34 34 H 14 1.088476( 33) 12 110.346( 73) 7 178.860(112) 0 35 35 H 14 1.088044( 34) 12 111.090( 74) 7 60.072(113) 0 36 36 H 14 1.087726( 35) 12 113.209( 75) 7 299.033(114) 0 37 37 H 15 1.088422( 36) 12 111.163( 76) 7 106.332(115) 0 38 38 H 15 1.084510( 37) 12 114.509( 77) 7 -16.666(116) 0 39 39 H 15 1.088092( 38) 12 109.345( 78) 7 223.530(117) 0 40 40 H 16 1.077868( 39) 3 108.832( 79) 2 -22.720(118) 0 41 41 H 16 1.078619( 40) 3 108.963( 80) 2 218.211(119) 0 42 42 H 16 1.079736( 41) 3 109.151( 81) 2 97.433(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.361017 3 7 0 1.150778 0.000000 2.060309 4 6 0 2.322076 -0.001923 1.402649 5 6 0 2.377984 -0.007823 0.039191 6 6 0 1.203177 -0.021693 -0.728647 7 6 0 1.181174 0.039022 -2.233411 8 14 0 0.444360 1.740507 -2.902588 9 6 0 -0.702151 2.576209 -1.657026 10 6 0 -0.574268 1.330663 -4.428580 11 6 0 1.792042 2.990282 -3.302626 12 14 0 2.826486 -0.444915 -3.134202 13 6 0 2.557456 -0.380394 -4.994233 14 6 0 3.218265 -2.228745 -2.660763 15 6 0 4.298069 0.651537 -2.662718 16 6 0 1.137148 -0.038228 3.554730 17 1 0 -0.936966 -0.000879 -0.511175 18 1 0 -0.907348 0.006556 1.925543 19 1 0 3.208853 0.001999 2.000566 20 1 0 3.338453 -0.001444 -0.421331 21 1 0 0.428168 -0.678775 -2.571307 22 1 0 -0.996317 3.536048 -2.079383 23 1 0 -0.228715 2.782098 -0.701405 24 1 0 -1.619577 2.023232 -1.474925 25 1 0 -1.045862 2.237515 -4.802944 26 1 0 -1.372218 0.627419 -4.196868 27 1 0 0.008915 0.912014 -5.241291 28 1 0 1.323323 3.877596 -3.725091 29 1 0 2.523116 2.641653 -4.023930 30 1 0 2.326906 3.308823 -2.411028 31 1 0 3.435384 -0.796410 -5.485705 32 1 0 2.420269 0.623648 -5.383418 33 1 0 1.705350 -0.980271 -5.304659 34 1 0 4.127796 -2.561183 -3.157773 35 1 0 2.419148 -2.900003 -2.968439 36 1 0 3.366761 -2.365858 -1.591980 37 1 0 4.990960 0.120931 -2.012317 38 1 0 4.027670 1.584508 -2.180421 39 1 0 4.856161 0.911198 -3.559967 40 1 0 0.187031 0.332393 3.903610 41 1 0 1.925587 0.595710 3.928769 42 1 0 1.281477 -1.056239 3.884356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361017 0.000000 3 N 2.359908 1.346588 0.000000 4 C 2.712833 2.322450 1.343301 0.000000 5 C 2.378320 2.720679 2.364532 1.364617 0.000000 6 C 1.406781 2.411390 2.789533 2.407228 1.403545 7 C 2.526820 3.783730 4.294005 3.811072 2.568904 8 Si 3.413479 4.626570 5.306481 5.009686 3.930601 9 C 3.142547 4.029696 4.887615 5.015409 4.363668 10 C 4.659696 5.968239 6.844861 6.645888 5.519810 11 C 4.802139 5.822609 6.173660 5.601236 4.527660 12 Si 4.243842 5.328599 5.476211 4.586250 3.234598 13 C 5.623846 6.861085 7.203472 6.412390 5.050383 14 C 4.733307 5.612419 5.615187 4.719450 3.595597 15 C 5.097840 5.923542 5.712874 4.567140 3.379615 16 C 3.732381 2.471222 1.494971 2.456995 3.728218 17 H 1.067336 2.093564 3.312281 3.779428 3.360334 18 H 2.128624 1.068650 2.062544 3.271493 3.788395 19 H 3.781403 3.271967 2.058943 1.069530 2.130125 20 H 3.364935 3.784447 3.308241 2.088044 1.065186 21 H 2.693637 4.013382 4.736535 4.453913 3.326659 22 H 4.221388 5.033154 5.852411 5.971057 5.332287 23 H 2.878254 3.470730 4.155735 4.322540 3.889346 24 H 2.981929 3.841753 4.926075 5.283778 4.732676 25 H 5.400794 6.640386 7.545591 7.407258 6.341178 26 H 4.459859 5.759056 6.775798 6.737839 5.693131 27 H 5.320055 6.665008 7.446408 7.094219 5.860212 28 H 5.537440 6.531113 6.966806 6.507065 5.511679 29 H 5.434746 6.507081 6.773449 6.039592 4.852807 30 H 4.709125 5.530924 5.685459 5.050266 4.123872 31 H 6.521434 7.701542 7.924394 7.022826 5.680180 32 H 5.935304 7.192638 7.576913 6.815548 5.459417 33 H 5.657611 6.949849 7.450587 6.806284 5.473100 34 H 5.793953 6.634593 6.530748 5.532440 4.449952 35 H 4.803532 5.745127 5.941976 5.245446 4.172797 36 H 4.412115 5.064835 4.883347 3.955674 3.032940 37 H 5.382725 6.025254 5.598920 4.335900 3.324591 38 H 4.846341 5.592367 5.363857 4.273664 3.191184 39 H 6.089823 6.973425 6.793205 5.646497 4.465411 40 H 3.922198 2.571040 2.106431 3.305297 4.455306 41 H 4.415651 3.264369 2.108634 2.625957 3.962036 42 H 4.224458 3.020772 2.111841 2.890208 4.133619 6 7 8 9 10 6 C 0.000000 7 C 1.506149 0.000000 8 Si 2.899513 1.971229 0.000000 9 C 3.352798 3.211923 1.887938 0.000000 10 C 4.321768 3.093328 1.879953 3.041258 0.000000 11 C 4.005512 3.197861 1.881015 3.016696 3.101859 12 Si 2.932736 1.937181 3.241025 4.874476 4.048854 13 C 4.489762 3.113229 3.652174 5.522996 3.613222 14 C 3.558754 3.078171 4.848504 6.282096 5.493439 15 C 3.711095 3.205388 4.011791 5.451420 5.226772 16 C 4.283918 5.788824 6.733558 6.113976 8.278649 17 H 2.151265 2.730240 3.264866 2.830105 4.153386 18 H 3.391141 4.654018 5.305144 4.413618 6.499160 19 H 3.387019 4.694615 5.891159 5.941421 7.577022 20 H 2.157372 2.817645 4.191277 4.949517 5.756903 21 H 2.104232 1.093813 2.441912 3.564891 2.914135 22 H 4.395428 4.122424 2.444828 1.089133 3.249704 23 H 3.148380 3.443732 2.526489 1.086160 4.014710 24 H 3.564631 3.515196 2.525469 1.086561 3.208801 25 H 5.173209 4.049143 2.465589 3.182711 1.088545 26 H 4.368360 3.274322 2.492805 3.270714 1.088562 27 H 4.760465 3.344197 2.519036 4.015235 1.084375 28 H 4.919102 4.120675 2.452802 3.173806 3.253093 29 H 4.437853 3.432267 2.527984 4.001108 3.387658 30 H 3.896858 3.469271 2.499046 3.206311 4.049746 31 H 5.311547 4.044357 4.696240 6.569059 4.660393 32 H 4.854345 3.435067 3.362455 5.239083 3.221620 33 H 4.702227 3.278153 3.842223 5.634700 3.362230 34 H 4.571986 4.037089 5.668982 7.209259 6.234646 35 H 3.844466 3.272723 5.043655 6.438261 5.384337 36 H 3.304776 3.312351 5.207721 6.401898 6.102645 37 H 4.001930 3.817075 4.907870 6.210164 6.186561 38 H 3.558832 3.239424 3.658685 4.860928 5.128010 39 H 4.714970 4.003244 4.536947 6.106412 5.515432 40 H 4.755601 6.223939 6.955094 6.061850 8.426239 41 H 4.753376 6.231895 7.083222 6.482938 8.754125 42 H 4.728236 6.215846 7.388178 6.916384 8.845677 11 12 13 14 15 11 C 0.000000 12 Si 3.591521 0.000000 13 C 3.848226 1.880494 0.000000 14 C 5.448334 1.886713 3.049287 0.000000 15 C 3.487031 1.894745 3.087163 3.076038 0.000000 16 C 7.524898 6.910938 8.672895 6.910988 7.008842 17 H 4.918001 4.608798 5.696739 5.181705 5.697402 18 H 6.597203 6.304471 7.748412 6.561361 6.968824 19 H 6.249883 5.168343 7.035464 5.167620 4.832650 20 H 4.432118 2.796148 4.654566 3.160755 2.524097 21 H 3.982080 2.474565 3.239363 3.192969 4.093192 22 H 3.093401 5.619123 6.038557 7.164743 6.057327 23 H 3.300477 5.066198 6.016018 6.389781 5.373808 24 H 3.989339 5.349059 5.967458 6.549064 6.189583 25 H 3.297167 4.997521 4.458020 6.535993 5.971055 26 H 4.049114 4.461869 4.134467 5.620483 5.874211 27 H 3.355169 3.770914 2.868174 5.179134 5.011360 28 H 1.088807 4.614407 4.611321 6.481590 4.514998 29 H 1.084570 3.226539 3.174183 5.105119 2.993980 30 H 1.087426 3.855270 4.509592 5.614405 3.318132 31 H 4.669630 2.454358 1.088748 3.174748 3.287861 32 H 3.213303 2.523057 1.085535 4.023158 3.305922 33 H 4.447578 2.500888 1.087337 3.292080 4.045348 34 H 6.024574 2.484462 3.254903 1.088476 3.255095 35 H 5.932992 2.494165 3.235954 1.088044 4.029547 36 H 5.839031 2.521976 4.021488 1.087726 3.334439 37 H 4.486775 2.502749 3.881377 3.013952 1.088422 38 H 2.869421 2.543835 3.733618 3.927692 1.084510 39 H 3.711824 2.477881 3.001561 3.653835 1.088092 40 H 7.846673 7.556568 9.235723 7.670645 7.753654 41 H 7.618719 7.195837 8.998444 7.284949 7.005675 42 H 8.263639 7.212554 8.995234 6.925641 7.408139 16 17 18 19 20 16 C 0.000000 17 H 4.564529 0.000000 18 H 2.614616 2.436909 0.000000 19 H 2.590175 4.847336 4.116888 0.000000 20 H 4.544905 4.276363 4.851258 2.425364 0.000000 21 H 6.200103 2.562670 4.740774 5.394227 3.681159 22 H 7.005023 3.869452 5.338976 6.842437 5.835513 23 H 5.285310 2.877980 3.881370 5.181358 4.533347 24 H 6.094799 2.343459 4.017143 6.283165 5.458153 25 H 8.932819 4.841648 7.090057 8.329939 6.590424 26 H 8.174795 3.764112 6.171345 7.732112 6.069643 27 H 8.918848 4.909386 7.281683 7.969456 5.928933 28 H 8.268261 5.520936 7.203507 7.166493 5.479282 29 H 8.157129 5.594158 7.355818 6.613060 4.541966 30 H 6.943237 5.021597 6.338076 5.583464 3.992491 31 H 9.358750 6.670553 8.627322 7.532133 5.127304 32 H 9.054003 5.949775 8.054486 7.451948 5.084890 33 H 8.927434 5.560444 7.750861 7.522745 5.241376 34 H 7.769618 6.261905 7.601714 5.832908 3.829287 35 H 7.237749 5.070164 6.592777 5.808292 3.966677 36 H 6.072697 5.028253 6.022401 4.305585 2.638498 37 H 6.772681 6.116255 7.092944 4.392411 2.297170 38 H 6.624224 5.472426 6.610845 4.544826 2.466710 39 H 8.084019 6.609640 8.007948 5.870246 3.603801 40 H 1.077868 4.567797 2.283985 3.586384 5.361718 41 H 1.078619 5.316317 3.519309 2.391073 4.612608 42 H 1.079736 5.035471 3.123689 2.895396 4.886992 21 22 23 24 25 21 H 0.000000 22 H 4.476146 0.000000 23 H 3.988191 1.748278 0.000000 24 H 3.563167 1.744258 1.763152 0.000000 25 H 3.956984 3.017686 4.217454 3.383900 0.000000 26 H 2.754992 3.617343 4.262452 3.068951 1.751069 27 H 3.136113 4.230095 4.915714 4.251154 1.749758 28 H 4.784667 2.864566 3.570940 4.142774 3.076470 29 H 4.186188 4.119177 4.316419 4.903242 3.675296 30 H 4.419484 3.347451 3.119527 4.254852 4.271362 31 H 4.189380 7.072001 7.008628 7.041973 5.454579 32 H 3.684120 5.574207 5.796314 5.792712 3.867245 33 H 3.032047 6.172403 6.251878 5.894323 4.263219 34 H 4.192213 8.037144 7.318714 7.541959 7.245745 35 H 3.009247 7.340203 6.666099 6.540652 6.462646 36 H 3.527132 7.355712 6.342083 6.643898 7.139508 37 H 4.665948 6.893113 6.003774 6.899764 6.979309 38 H 4.269854 5.390655 4.662458 5.708030 5.748458 39 H 4.807555 6.582816 6.125977 6.893417 6.175596 40 H 6.557832 6.889116 5.232596 5.920423 8.997422 41 H 6.790991 7.299383 5.555161 6.618603 9.368449 42 H 6.522745 7.864072 6.167878 6.827968 9.577814 26 27 28 29 30 26 H 0.000000 27 H 1.754805 0.000000 28 H 4.248783 3.580671 0.000000 29 H 4.388698 3.285548 1.748246 0.000000 30 H 4.905371 4.373576 1.748555 1.756436 0.000000 31 H 5.177010 3.836554 5.422812 3.845685 5.247409 32 H 3.973773 2.432691 3.813334 2.435391 4.006742 33 H 3.644626 2.542175 5.122485 3.927766 5.211119 34 H 6.441820 5.776619 7.045906 5.513142 6.185289 35 H 5.322236 5.050402 6.907185 5.642236 6.234479 36 H 6.180863 5.944498 6.906990 5.630389 5.827018 37 H 6.746764 5.989396 5.522472 4.060897 4.173585 38 H 5.843018 5.096231 3.867525 2.603798 2.432907 39 H 6.267286 5.130560 4.616030 2.941570 3.669577 40 H 8.254456 9.164983 8.488622 8.581134 7.301565 41 H 8.769407 9.373563 8.349555 8.233368 6.907608 42 H 8.670813 9.421830 9.069078 8.817997 7.731659 31 32 33 34 35 31 H 0.000000 32 H 1.748567 0.000000 33 H 1.749171 1.757803 0.000000 34 H 3.002187 4.244089 3.602311 0.000000 35 H 3.434308 4.271796 3.106896 1.752177 0.000000 36 H 4.198687 4.920162 4.296990 1.751866 1.754401 37 H 3.914812 4.269134 4.779895 3.041522 4.080984 38 H 4.116367 3.710280 4.661773 4.260516 4.828991 39 H 2.939897 3.056342 4.068072 3.570673 4.562257 40 H 9.999262 9.556206 9.424469 8.588687 7.915541 41 H 9.635860 9.325358 9.369547 8.064414 7.748231 42 H 9.617946 9.487387 9.199101 7.743254 7.187111 36 37 38 39 40 36 H 0.000000 37 H 2.999804 0.000000 38 H 4.048265 1.760183 0.000000 39 H 4.102484 1.742961 1.744388 0.000000 40 H 6.898750 7.623689 7.302994 8.822741 0.000000 41 H 6.428571 6.702121 6.535952 8.047916 1.758563 42 H 6.004479 7.065179 7.162167 8.489235 1.768186 41 42 41 H 0.000000 42 H 1.773636 0.000000 Interatomic angles: C1-C2-N3=121.2857 C2-N3-C4=119.4009 N3-C4-C5=121.6615 C2-C1-C6=121.1951 C1-C6-C7=120.2889 C6-C7-Si8=112.2975 C7-Si8-C9=112.6504 C7-Si8-C10=106.8526 C9-Si8-C10=107.6369 C7-Si8-C11=112.203 C9-Si8-C11=106.3378 C10-Si8-C11=111.1263 C6-C7-Si12=116.2376 Si8-C7-Si12=112.0393 C7-Si12-C13=109.2603 C7-Si12-C14=107.21 C13-Si12-C14=108.0803 C7-Si12-C15=113.5391 C13-Si12-C15=109.7178 C14-Si12-C15=108.8691 C2-N3-C16=120.752 C4-N3-C16=119.8227 C2-C1-H17=118.6153 C6-C1-H17=120.1807 C1-C2-H18=121.888 N3-C2-H18=116.825 N3-C4-H19=116.696 C5-C4-H19=121.6426 C4-C5-H20=117.9622 C6-C7-H21=106.9918 Si8-C7-H21=101.7853 Si12-C7-H21=106.0883 Si8-C9-H22=107.3544 Si8-C9-H23=113.557 H22-C9-H23=106.9693 Si8-C9-H24=113.456 H22-C9-H24=106.5858 H23-C9-H24=108.4846 Si8-C10-H25=109.4074 Si8-C10-H26=111.4224 H25-C10-H26=107.0874 Si8-C10-H27=113.6486 H25-C10-H27=107.27 H26-C10-H27=107.7188 Si8-C11-H28=108.3939 Si8-C11-H29=114.256 H28-C11-H29=107.1029 Si8-C11-H30=111.8796 H28-C11-H30=106.927 H29-C11-H30=107.933 Si12-C13-H31=108.5436 Si12-C13-H32=113.8556 H31-C13-H32=107.0668 Si12-C13-H33=112.0596 H31-C13-H33=106.992 H32-C13-H33=107.9921 Si12-C14-H34=110.3465 Si12-C14-H35=111.0897 H34-C14-H35=107.2275 Si12-C14-H36=113.2094 H34-C14-H36=107.2226 H35-C14-H36=107.4789 Si12-C15-H37=111.1625 Si12-C15-H38=114.5091 H37-C15-H38=108.2015 Si12-C15-H39=109.3453 H37-C15-H39=106.4139 H38-C15-H39=106.8163 N3-C16-H40=108.8324 N3-C16-H41=108.9628 H40-C16-H41=109.2689 N3-C16-H42=109.1512 H40-C16-H42=110.0722 H41-C16-H42=110.5214 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.771426 0.838205 -1.003430 2 6 0 -3.113174 0.795583 -0.779234 3 7 0 -3.656521 -0.125560 0.039038 4 6 0 -2.859734 -1.021441 0.644832 5 6 0 -1.509131 -1.026107 0.449823 6 6 0 -0.902778 -0.092686 -0.405161 7 6 0 0.584543 0.009470 -0.619465 8 14 0 1.337200 1.666582 0.137655 9 6 0 0.055352 3.044308 0.289471 10 6 0 2.667399 2.254928 -1.053413 11 6 0 2.039568 1.404881 1.862881 12 14 0 1.628352 -1.549602 -0.137357 13 6 0 3.434977 -1.240916 -0.558160 14 6 0 1.015850 -2.982284 -1.201287 15 6 0 1.470460 -2.030968 1.688407 16 6 0 -5.135702 -0.185532 0.247280 17 1 0 -1.386495 1.585832 -1.660765 18 1 0 -3.784140 1.491012 -1.235519 19 1 0 -3.336215 -1.730669 1.288148 20 1 0 -0.932537 -1.758242 0.965711 21 1 0 0.743429 0.161125 -1.690998 22 1 0 0.539584 3.885590 0.783410 23 1 0 -0.804092 2.772741 0.895565 24 1 0 -0.301201 3.410879 -0.669231 25 1 0 3.075993 3.200331 -0.701001 26 1 0 2.260633 2.432935 -2.047306 27 1 0 3.496736 1.563758 -1.155161 28 1 0 2.493806 2.337367 2.193998 29 1 0 2.805235 0.638920 1.920766 30 1 0 1.263381 1.157524 2.583189 31 1 0 3.985318 -2.170825 -0.424874 32 1 0 3.911273 -0.495792 0.071378 33 1 0 3.567129 -0.939193 -1.594404 34 1 0 1.584820 -3.884628 -0.984889 35 1 0 1.144192 -2.766539 -2.259976 36 1 0 -0.033982 -3.217243 -1.040676 37 1 0 0.859053 -2.923459 1.808009 38 1 0 1.062917 -1.253333 2.325082 39 1 0 2.454288 -2.277150 2.082642 40 1 0 -5.559606 0.776961 0.011251 41 1 0 -5.334913 -0.418270 1.281479 42 1 0 -5.553907 -0.943078 -0.398522 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5680139 0.3043734 0.2359926 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1425.9189215702 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.66780300 A.U. after 11 cycles Convg = 0.2877D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000533054 -0.009566894 -0.000112334 2 6 -0.000167677 0.000029327 -0.000060579 3 7 0.001035122 -0.000375511 0.000063920 4 6 -0.000124491 0.000071142 -0.000011572 5 6 -0.000086372 0.000030685 -0.000169142 6 6 -0.000579781 0.010715871 0.000276057 7 6 0.002996541 0.005424253 0.000274854 8 14 0.000111480 0.000085207 0.000095987 9 6 0.000006644 -0.000095566 0.000029580 10 6 -0.000018738 -0.000019484 0.000012898 11 6 0.000052963 -0.000042390 -0.000001562 12 14 -0.001875719 -0.006332440 -0.000524218 13 6 -0.000085993 -0.000016473 -0.000007481 14 6 -0.000014245 0.000008777 0.000035815 15 6 -0.000052879 -0.000062179 -0.000032767 16 6 -0.000666056 0.000245726 -0.000020367 17 1 0.000019092 -0.000007062 0.000028174 18 1 -0.000061489 -0.000013275 0.000117890 19 1 -0.000051498 -0.000036617 -0.000122001 20 1 0.000018314 -0.000041164 -0.000020662 21 1 0.000019210 -0.000008227 0.000032357 22 1 -0.000000211 -0.000007796 -0.000013980 23 1 -0.000007786 0.000072177 0.000002379 24 1 0.000024301 -0.000049055 0.000032911 25 1 0.000012147 -0.000015735 -0.000009272 26 1 -0.000009285 0.000013787 -0.000014726 27 1 0.000044892 -0.000057620 -0.000017608 28 1 0.000033264 0.000000389 -0.000005628 29 1 0.000023308 -0.000022531 -0.000001267 30 1 0.000041279 -0.000014726 0.000023143 31 1 0.000012319 0.000024910 0.000015338 32 1 -0.000033661 -0.000016484 0.000006701 33 1 -0.000008685 -0.000016639 -0.000041628 34 1 0.000001651 0.000018356 0.000024807 35 1 0.000014773 -0.000024514 -0.000035297 36 1 0.000011362 0.000018791 0.000017031 37 1 0.000039490 0.000100032 0.000056089 38 1 0.000019811 0.000062907 0.000130290 39 1 -0.000164469 -0.000046367 -0.000035399 40 1 -0.000168039 0.000011426 0.000047889 41 1 0.000081368 -0.000152020 -0.000021977 42 1 0.000090798 0.000107009 -0.000044642 ------------------------------------------------------------------- Cartesian Forces: Max 0.010715871 RMS 0.001521089 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000241( 1) 3 N 2 -0.000045( 2) 1 -0.000466( 42) 4 C 3 -0.000055( 3) 2 -0.001382( 43) 1 -0.000035( 82) 0 5 C 4 0.000187( 4) 3 -0.000217( 44) 2 -0.000016( 83) 0 6 C 1 0.000207( 5) 2 -0.000378( 45) 3 -0.000452( 84) 0 7 C 6 -0.000108( 6) 1 0.000215( 46) 2 -0.000260( 85) 0 8 Si 7 -0.000295( 7) 6 0.000160( 47) 1 0.001022( 86) 0 9 C 8 -0.000016( 8) 7 -0.000296( 48) 6 0.000035( 87) 0 10 C 8 0.000025( 9) 7 -0.000328( 49) 6 -0.000126( 88) 0 11 C 8 0.000052( 10) 7 -0.000684( 50) 6 0.000093( 89) 0 12 Si 7 -0.000064( 11) 6 0.000913( 51) 1 0.020883( 90) 0 13 C 12 0.000043( 12) 7 -0.000296( 52) 6 -0.000191( 91) 0 14 C 12 -0.000007( 13) 7 -0.000001( 53) 6 -0.000193( 92) 0 15 C 12 -0.000062( 14) 7 -0.000539( 54) 6 -0.000183( 93) 0 16 C 3 -0.000038( 15) 2 -0.001730( 55) 1 -0.000441( 94) 0 17 H 1 -0.000030( 16) 2 -0.000031( 56) 3 -0.000013( 95) 0 18 H 2 0.000114( 17) 1 0.000137( 57) 6 0.000024( 96) 0 19 H 4 -0.000111( 18) 3 0.000147( 58) 2 0.000065( 97) 0 20 H 5 0.000025( 19) 4 0.000022( 59) 3 0.000073( 98) 0 21 H 7 -0.000018( 20) 6 -0.000060( 60) 1 -0.000036( 99) 0 22 H 9 -0.000001( 21) 8 -0.000026( 61) 7 0.000019( 100) 0 23 H 9 0.000012( 22) 8 0.000075( 62) 7 0.000116( 101) 0 24 H 9 0.000010( 23) 8 -0.000042( 63) 7 0.000112( 102) 0 25 H 10 -0.000015( 24) 8 0.000021( 64) 7 0.000024( 103) 0 26 H 10 -0.000005( 25) 8 0.000035( 65) 7 0.000025( 104) 0 27 H 10 0.000060( 26) 8 -0.000048( 66) 7 0.000074( 105) 0 28 H 11 -0.000012( 27) 8 0.000063( 67) 7 -0.000016( 106) 0 29 H 11 0.000024( 28) 8 -0.000017( 68) 7 -0.000038( 107) 0 30 H 11 0.000035( 29) 8 0.000004( 69) 7 0.000067( 108) 0 31 H 13 -0.000007( 30) 12 -0.000030( 70) 7 -0.000053( 109) 0 32 H 13 -0.000013( 31) 12 0.000007( 71) 7 -0.000067( 110) 0 33 H 13 0.000028( 32) 12 0.000070( 72) 7 -0.000024( 111) 0 34 H 14 -0.000016( 33) 12 -0.000012( 73) 7 0.000050( 112) 0 35 H 14 0.000014( 34) 12 0.000027( 74) 7 0.000079( 113) 0 36 H 14 0.000016( 35) 12 -0.000039( 75) 7 -0.000024( 114) 0 37 H 15 0.000010( 36) 12 0.000218( 76) 7 -0.000111( 115) 0 38 H 15 0.000107( 37) 12 0.000090( 77) 7 0.000166( 116) 0 39 H 15 -0.000066( 38) 12 -0.000308( 78) 7 0.000116( 117) 0 40 H 16 0.000168( 39) 3 -0.000011( 79) 2 0.000098( 118) 0 41 H 16 -0.000037( 40) 3 -0.000014( 80) 2 -0.000327( 119) 0 42 H 16 -0.000102( 41) 3 -0.000032( 81) 2 0.000202( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.020882827 RMS 0.001927523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 12 out of a maximum of 130 on scan point 9 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 8 9 11 12 Eigenvalues --- -0.00001 0.00191 0.00220 0.00558 0.00619 Eigenvalues --- 0.00753 0.01120 0.02297 0.03596 0.04093 Eigenvalues --- 0.05130 0.06649 0.07592 0.07718 0.07806 Eigenvalues --- 0.07980 0.08026 0.08168 0.08271 0.08299 Eigenvalues --- 0.08400 0.08682 0.09214 0.09301 0.09544 Eigenvalues --- 0.09832 0.10605 0.13061 0.13231 0.15885 Eigenvalues --- 0.16854 0.17695 0.17831 0.18321 0.18588 Eigenvalues --- 0.18699 0.19332 0.19609 0.19881 0.20079 Eigenvalues --- 0.20555 0.20880 0.21273 0.21793 0.22216 Eigenvalues --- 0.23085 0.24330 0.26346 0.27649 0.28291 Eigenvalues --- 0.29936 0.30120 0.30233 0.30636 0.31115 Eigenvalues --- 0.31471 0.31639 0.31745 0.32340 0.32480 Eigenvalues --- 0.32696 0.32957 0.33132 0.33599 0.33756 Eigenvalues --- 0.33796 0.34124 0.34221 0.34563 0.35098 Eigenvalues --- 0.35138 0.35756 0.36185 0.36404 0.37624 Eigenvalues --- 0.37884 0.38335 0.38352 0.38380 0.38405 Eigenvalues --- 0.38443 0.38502 0.38524 0.38560 0.38587 Eigenvalues --- 0.38616 0.38758 0.38987 0.39199 0.39289 Eigenvalues --- 0.39465 0.39557 0.39877 0.40074 0.40580 Eigenvalues --- 0.40761 0.41155 0.41245 0.41315 0.41555 Eigenvalues --- 0.41621 0.43938 0.44745 0.46604 0.47271 Eigenvalues --- 0.49069 0.49713 0.50373 0.51851 0.56243 Eigenvalues --- 0.58183 0.60402 0.61852 0.76030 0.84093 Eigenvalues --- 0.96110 2.12053 3.47140 24.160201000.00000 RFO step: Lambda=-7.17723775D-05. Quartic linear search produced a step of 0.00835. Maximum step size ( 0.200) exceeded in Quadratic search. -- Step size scaled by 0.233 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57195 -0.00024 0.00000 -0.00074 -0.00075 2.57120 r2 2.54468 -0.00004 0.00000 0.00108 0.00108 2.54577 r3 2.53847 -0.00005 0.00000 -0.00087 -0.00087 2.53760 r4 2.57875 0.00019 0.00000 0.00067 0.00067 2.57942 r5 2.65843 0.00021 0.00000 0.00081 0.00082 2.65925 r6 2.84621 -0.00011 0.00000 -0.00026 -0.00026 2.84595 r7 3.72508 -0.00029 0.00001 -0.00001 0.00000 3.72508 r8 3.56769 -0.00002 0.00000 -0.00002 -0.00002 3.56767 r9 3.55260 0.00002 0.00000 0.00010 0.00010 3.55270 r10 3.55460 0.00005 0.00000 0.00013 0.00013 3.55473 r11 3.66074 -0.00006 0.00000 -0.00016 -0.00016 3.66058 r12 3.55362 0.00004 0.00000 0.00018 0.00018 3.55380 r13 3.56537 -0.00001 0.00000 0.00004 0.00004 3.56541 r14 3.58055 -0.00006 0.00000 -0.00017 -0.00017 3.58038 r15 2.82509 -0.00004 0.00000 -0.00007 -0.00007 2.82502 r16 2.01697 -0.00003 0.00000 -0.00001 -0.00001 2.01696 r17 2.01946 0.00011 0.00000 0.00022 0.00022 2.01967 r18 2.02112 -0.00011 0.00000 -0.00026 -0.00026 2.02086 r19 2.01291 0.00003 0.00000 0.00011 0.00011 2.01302 r20 2.06701 -0.00002 0.00000 -0.00013 -0.00013 2.06688 r21 2.05816 0.00000 0.00000 -0.00001 -0.00001 2.05815 r22 2.05254 0.00001 0.00000 0.00011 0.00011 2.05265 r23 2.05330 0.00001 0.00000 -0.00006 -0.00007 2.05324 r24 2.05705 -0.00002 0.00000 -0.00005 -0.00005 2.05700 r25 2.05708 -0.00001 0.00000 0.00000 0.00000 2.05708 r26 2.04917 0.00006 0.00000 0.00017 0.00017 2.04934 r27 2.05755 -0.00001 0.00000 0.00001 0.00001 2.05756 r28 2.04954 0.00002 0.00000 -0.00012 -0.00012 2.04942 r29 2.05494 0.00003 0.00000 -0.00004 -0.00004 2.05490 r30 2.05744 -0.00001 0.00000 -0.00001 -0.00001 2.05742 r31 2.05136 -0.00001 0.00000 -0.00013 -0.00013 2.05123 r32 2.05477 0.00003 0.00000 0.00012 0.00012 2.05489 r33 2.05692 -0.00002 0.00000 0.00000 0.00000 2.05692 r34 2.05611 0.00001 0.00000 -0.00001 -0.00001 2.05610 r35 2.05550 0.00002 0.00000 0.00002 0.00002 2.05552 r36 2.05682 0.00001 0.00000 0.00001 0.00001 2.05683 r37 2.04943 0.00011 0.00000 0.00020 0.00020 2.04962 r38 2.05620 -0.00007 0.00000 -0.00023 -0.00023 2.05597 r39 2.03687 0.00017 0.00000 0.00043 0.00043 2.03731 r40 2.03829 -0.00004 0.00000 -0.00054 -0.00054 2.03776 r41 2.04041 -0.00010 0.00000 0.00012 0.00013 2.04053 a1 2.11684 -0.00047 0.00000 0.00010 0.00010 2.11694 a2 2.08394 -0.00138 0.00000 -0.00002 -0.00002 2.08392 a3 2.12339 -0.00022 0.00000 -0.00008 -0.00008 2.12331 a4 2.11525 -0.00038 0.00000 -0.00023 -0.00023 2.11502 a5 2.09944 0.00021 0.00000 0.00013 0.00013 2.09957 a6 1.95996 0.00016 0.00000 -0.00108 -0.00107 1.95889 a7 1.96612 -0.00030 0.00000 -0.00083 -0.00082 1.96530 a8 1.86493 -0.00033 -0.00001 -0.00104 -0.00105 1.86388 a9 1.95831 -0.00068 0.00001 0.00062 0.00063 1.95894 a10 2.02873 0.00091 0.00001 0.00103 0.00104 2.02977 a11 1.90695 -0.00030 0.00000 -0.00103 -0.00103 1.90592 a12 1.87117 0.00000 0.00001 0.00069 0.00070 1.87186 a13 1.98163 -0.00054 0.00001 -0.00119 -0.00118 1.98045 a14 2.10752 -0.00173 -0.00002 -0.00412 -0.00413 2.10339 a15 2.07023 -0.00003 0.00000 0.00023 0.00024 2.07046 a16 2.12735 0.00014 0.00000 0.00053 0.00053 2.12788 a17 2.03673 0.00015 0.00000 0.00069 0.00069 2.03742 a18 2.05883 0.00002 0.00000 -0.00003 -0.00003 2.05880 a19 1.86736 -0.00006 0.00000 0.00006 0.00007 1.86742 a20 1.87369 -0.00003 0.00000 0.00035 0.00035 1.87404 a21 1.98194 0.00007 -0.00001 -0.00040 -0.00041 1.98153 a22 1.98018 -0.00004 0.00001 0.00013 0.00014 1.98032 a23 1.90952 0.00002 0.00001 0.00081 0.00081 1.91033 a24 1.94469 0.00004 0.00000 -0.00023 -0.00022 1.94446 a25 1.98354 -0.00005 -0.00001 -0.00052 -0.00053 1.98302 a26 1.89183 0.00006 -0.00001 -0.00010 -0.00010 1.89173 a27 1.99414 -0.00002 0.00001 0.00029 0.00030 1.99444 a28 1.95267 0.00000 0.00000 0.00000 0.00001 1.95267 a29 1.89444 -0.00003 0.00000 0.00021 0.00021 1.89465 a30 1.98716 0.00001 0.00001 0.00041 0.00042 1.98757 a31 1.95581 0.00007 -0.00001 -0.00042 -0.00043 1.95538 a32 1.92591 -0.00001 0.00000 -0.00032 -0.00032 1.92558 a33 1.93888 0.00003 0.00000 0.00048 0.00048 1.93936 a34 1.97588 -0.00004 0.00000 -0.00014 -0.00014 1.97573 a35 1.94015 0.00022 -0.00001 0.00032 0.00031 1.94046 a36 1.99856 0.00009 0.00000 0.00030 0.00031 1.99887 a37 1.90844 -0.00031 0.00001 -0.00059 -0.00058 1.90785 a38 1.89948 -0.00001 0.00000 0.00077 0.00077 1.90025 a39 1.90176 -0.00001 -0.00001 -0.00087 -0.00088 1.90088 a40 1.90505 -0.00003 0.00000 0.00013 0.00014 1.90518 d1 -0.00164 -0.00004 -0.00001 -0.00021 -0.00022 -0.00186 d2 -0.00339 -0.00002 0.00000 0.00042 0.00043 -0.00296 d3 0.01803 -0.00045 0.00000 -0.00020 -0.00020 0.01782 d4 3.18798 -0.00026 0.00001 -0.00021 -0.00020 3.18778 d6 5.86000 0.00004 0.00008 0.00503 0.00511 5.86510 d7 3.80054 -0.00013 0.00006 0.00473 0.00479 3.80533 d8 1.67067 0.00009 0.00007 0.00489 0.00496 1.67564 d10 3.09517 -0.00019 0.00001 -0.00168 -0.00167 3.09350 d11 1.05493 -0.00019 0.00001 -0.00130 -0.00128 1.05365 d12 5.23883 -0.00018 0.00001 -0.00129 -0.00128 5.23755 d13 3.17135 -0.00044 0.00007 0.00584 0.00591 3.17726 d14 3.14065 -0.00001 0.00000 0.00030 0.00030 3.14096 d15 3.15240 0.00002 0.00000 -0.00040 -0.00040 3.15199 d16 3.13757 0.00006 0.00000 0.00029 0.00029 3.13787 d17 3.13350 0.00007 0.00000 -0.00033 -0.00033 3.13317 d18 5.46763 -0.00004 0.00000 0.00218 0.00218 5.46981 d19 3.06716 0.00002 0.00001 -0.00007 -0.00006 3.06710 d20 1.00726 0.00012 0.00001 0.00006 0.00008 1.00734 d21 5.11775 0.00011 0.00001 0.00039 0.00040 5.11815 d22 3.08927 0.00002 0.00004 0.00552 0.00556 3.09483 d23 1.02592 0.00003 0.00003 0.00507 0.00510 1.03102 d24 5.18123 0.00007 0.00004 0.00588 0.00592 5.18715 d25 3.07866 -0.00002 -0.00006 -0.00261 -0.00267 3.07600 d26 0.99604 -0.00004 -0.00006 -0.00252 -0.00258 0.99346 d27 5.13218 0.00007 -0.00006 -0.00266 -0.00273 5.12945 d28 3.28886 -0.00005 0.00001 -0.00658 -0.00657 3.28229 d29 1.20962 -0.00007 0.00000 -0.00692 -0.00692 1.20270 d30 5.34727 -0.00002 0.00000 -0.00662 -0.00661 5.34066 d31 3.12170 0.00005 0.00008 -0.00648 -0.00640 3.11530 d32 1.04846 0.00008 0.00008 -0.00660 -0.00652 1.04194 d33 5.21911 -0.00002 0.00008 -0.00712 -0.00704 5.21206 d34 1.85585 -0.00011 -0.00011 0.00895 0.00884 1.86469 d35 -0.29087 0.00017 -0.00011 0.00931 0.00920 -0.28168 d36 3.90133 0.00012 -0.00012 0.00947 0.00935 3.91068 d37 -0.39653 0.00010 -0.00097 -0.11632 -0.11728 -0.51381 d38 3.80851 -0.00033 -0.00095 -0.11515 -0.11609 3.69241 d39 1.70053 0.00020 -0.00094 -0.11293 -0.11387 1.58665 d5 7.40256 0.00102 0.00000 0.00194 0.00193 7.40449 d9 3.40339 0.02088 0.00000 0.00000 0.00000 3.40339 Item Value Threshold Converged? Maximum Force 0.001730 0.002500 YES RMS Force 0.000286 0.001667 YES Maximum Displacement 0.117282 0.010000 NO RMS Displacement 0.018482 0.006667 NO Predicted change in Energy=-1.621337D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.360622( 1) 3 3 N 2 1.347162( 2) 1 121.291( 42) 4 4 C 3 1.342840( 3) 2 119.400( 43) 1 -0.107( 82) 0 5 5 C 4 1.364972( 4) 3 121.657( 44) 2 -0.170( 83) 0 6 6 C 1 1.407213( 5) 2 121.182( 45) 3 1.021( 84) 0 7 7 C 6 1.506011( 6) 1 120.296( 46) 2 182.647( 85) 0 8 8 Si 7 1.971229( 7) 6 112.236( 47) 1 424.246( 86) 0 9 9 C 8 1.887927( 8) 7 112.603( 48) 6 336.046( 87) 0 10 10 C 8 1.880008( 9) 7 106.793( 49) 6 218.029( 88) 0 11 11 C 8 1.881083( 10) 7 112.239( 50) 6 96.007( 89) 0 12 12 Si 7 1.937094( 11) 6 116.297( 51) 1 195.000( 90) 0 13 13 C 12 1.880588( 12) 7 109.201( 52) 6 177.245( 91) 0 14 14 C 12 1.886734( 13) 7 107.250( 53) 6 60.369( 92) 0 15 15 C 12 1.894655( 14) 7 113.471( 54) 6 300.090( 93) 0 16 16 C 3 1.494935( 15) 2 120.515( 55) 1 182.044( 94) 0 17 17 H 1 1.067330( 16) 2 118.629( 56) 3 179.964( 95) 0 18 18 H 2 1.068766( 17) 1 121.918( 57) 6 180.596( 96) 0 19 19 H 4 1.069393( 18) 3 116.736( 58) 2 179.787( 97) 0 20 20 H 5 1.065245( 19) 4 117.960( 59) 3 179.517( 98) 0 21 21 H 7 1.093745( 20) 6 106.996( 60) 1 313.397( 99) 0 22 22 H 9 1.089126( 21) 8 107.374( 61) 7 175.732(100) 0 23 23 H 9 1.086218( 22) 8 113.534( 62) 7 57.716(101) 0 24 24 H 9 1.086526( 23) 8 113.464( 63) 7 293.249(102) 0 25 25 H 10 1.088519( 24) 8 109.454( 64) 7 177.321(103) 0 26 26 H 10 1.088560( 25) 8 111.410( 65) 7 59.073(104) 0 27 27 H 10 1.084464( 26) 8 113.618( 66) 7 297.202(105) 0 28 28 H 11 1.088813( 27) 8 108.388( 67) 7 176.242(106) 0 29 29 H 11 1.084506( 28) 8 114.273( 68) 7 56.921(107) 0 30 30 H 11 1.087407( 29) 8 111.880( 69) 7 293.896(108) 0 31 31 H 13 1.088740( 30) 12 108.555( 70) 7 188.061(109) 0 32 32 H 13 1.085465( 31) 12 113.880( 71) 7 68.910(110) 0 33 33 H 13 1.087399( 32) 12 112.035( 72) 7 305.997(111) 0 34 34 H 14 1.088475( 33) 12 110.328( 73) 7 178.493(112) 0 35 35 H 14 1.088039( 34) 12 111.117( 74) 7 59.699(113) 0 36 36 H 14 1.087735( 35) 12 113.201( 75) 7 298.629(114) 0 37 37 H 15 1.088429( 36) 12 111.180( 76) 7 106.839(115) 0 38 38 H 15 1.084613( 37) 12 114.527( 77) 7 -16.139(116) 0 39 39 H 15 1.087971( 38) 12 109.312( 78) 7 224.065(117) 0 40 40 H 16 1.078096( 39) 3 108.876( 79) 2 -29.439(118) 0 41 41 H 16 1.078334( 40) 3 108.913( 80) 2 211.560(119) 0 42 42 H 16 1.079803( 41) 3 109.159( 81) 2 90.908(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.360622 3 7 0 1.151199 0.000000 2.060327 4 6 0 2.322148 -0.002178 1.402990 5 6 0 2.378071 -0.007842 0.039176 6 6 0 1.203718 -0.021458 -0.728594 7 6 0 1.182238 0.038976 -2.233238 8 14 0 0.448096 1.742178 -2.900984 9 6 0 -0.689668 2.581953 -1.650167 10 6 0 -0.577978 1.332203 -4.422011 11 6 0 1.797343 2.987886 -3.308681 12 14 0 2.827068 -0.444268 -3.135094 13 6 0 2.554164 -0.381898 -4.994730 14 6 0 3.222052 -2.227256 -2.661057 15 6 0 4.296688 0.655125 -2.664701 16 6 0 1.131371 -0.045930 3.554425 17 1 0 -0.936841 -0.000594 -0.511393 18 1 0 -0.907146 0.006736 1.925690 19 1 0 3.209176 0.001471 2.000292 20 1 0 3.338608 -0.001374 -0.421340 21 1 0 0.428038 -0.677416 -2.571233 22 1 0 -0.983162 3.542574 -2.071193 23 1 0 -0.210446 2.786757 -0.697135 24 1 0 -1.607691 2.031783 -1.462857 25 1 0 -1.044554 2.240087 -4.800067 26 1 0 -1.379888 0.635468 -4.184391 27 1 0 0.000250 0.905113 -5.233990 28 1 0 1.329205 3.874887 -3.732461 29 1 0 2.525648 2.635850 -4.031036 30 1 0 2.335414 3.307999 -2.419602 31 1 0 3.434232 -0.791220 -5.487975 32 1 0 2.408263 0.620785 -5.384054 33 1 0 1.705983 -0.988443 -5.303162 34 1 0 4.127953 -2.560456 -3.164147 35 1 0 2.420866 -2.899382 -2.961350 36 1 0 3.378858 -2.362060 -1.593159 37 1 0 4.995364 0.123584 -2.021276 38 1 0 4.025462 1.584020 -2.174827 39 1 0 4.848160 0.922617 -3.563594 40 1 0 0.229296 0.428335 3.906024 41 1 0 1.985860 0.492647 3.932031 42 1 0 1.161731 -1.075743 3.877750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360622 0.000000 3 N 2.360128 1.347162 0.000000 4 C 2.713072 2.322536 1.342840 0.000000 5 C 2.378407 2.720571 2.364388 1.364972 0.000000 6 C 1.407213 2.411270 2.789497 2.407261 1.403125 7 C 2.527164 3.783522 4.293854 3.810937 2.568282 8 Si 3.413456 4.625717 5.305105 5.007898 3.928348 9 C 3.140887 4.025789 4.880884 5.007048 4.355679 10 C 4.654353 5.962186 6.839994 6.642435 5.516896 11 C 4.806795 5.827546 6.178285 5.604975 4.529876 12 Si 4.244820 5.329273 5.477071 4.587439 3.235437 13 C 5.622893 6.860036 7.203331 6.413177 5.050855 14 C 4.735347 5.613928 5.616099 4.719881 3.595742 15 C 5.098171 5.924014 5.713946 4.569132 3.381060 16 C 3.730422 2.468781 1.494935 2.459377 3.729971 17 H 1.067330 2.093350 3.312650 3.779666 3.360331 18 H 2.128671 1.068766 2.062754 3.271335 3.788377 19 H 3.781531 3.272307 2.058853 1.069393 2.129976 20 H 3.365090 3.784401 3.308085 2.088389 1.065245 21 H 2.693204 4.012679 4.736370 4.453993 3.326439 22 H 4.219749 5.029293 5.845920 5.963245 5.325129 23 H 2.880329 3.470542 4.150142 4.313086 3.879737 24 H 2.975359 3.832081 4.914513 5.271974 4.722550 25 H 5.399048 6.638009 7.543495 7.405427 6.339229 26 H 4.451634 5.749355 6.768066 6.732792 5.689871 27 H 5.311674 6.656436 7.439823 7.089703 5.856091 28 H 5.541913 6.536133 6.971573 6.510793 5.513706 29 H 5.438369 6.511265 6.778017 6.043943 4.855668 30 H 4.717149 5.539595 5.693416 5.056645 4.128222 31 H 6.522104 7.702159 7.925599 7.024579 5.681422 32 H 5.930695 7.188585 7.575248 6.816118 5.459625 33 H 5.657819 6.949346 7.450219 6.806236 5.473011 34 H 5.797220 6.638483 6.535451 5.537550 4.454122 35 H 4.799646 5.739900 5.935968 5.239371 4.167253 36 H 4.419747 5.071571 4.887714 3.957599 3.034540 37 H 5.390222 6.033752 5.608240 4.345975 3.333610 38 H 4.841831 5.586847 5.357894 4.268263 3.185863 39 H 6.087288 6.971641 6.793175 5.648269 4.466211 40 H 3.936124 2.591354 2.107125 3.290980 4.445222 41 H 4.432518 3.286105 2.107757 2.598844 3.944444 42 H 4.188530 2.973680 2.111957 2.936588 4.165879 6 7 8 9 10 6 C 0.000000 7 C 1.506011 0.000000 8 Si 2.898388 1.971229 0.000000 9 C 3.348426 3.211033 1.887927 0.000000 10 C 4.318353 3.092171 1.880008 3.042609 0.000000 11 C 4.008166 3.198594 1.881083 3.016732 3.102086 12 Si 2.933475 1.937094 3.239578 4.871391 4.050475 13 C 4.489269 3.112098 3.651164 5.522043 3.616139 14 C 3.560004 3.078908 4.848587 6.281077 5.496447 15 C 3.711164 3.203997 4.006142 5.441111 5.225796 16 C 4.283700 5.788509 6.733238 6.108169 8.273128 17 H 2.151652 2.730716 3.265799 2.833275 4.147054 18 H 3.391425 4.654379 5.305206 4.412005 6.492959 19 H 3.386621 4.693896 5.888644 5.931755 7.573596 20 H 2.156980 2.816830 4.188516 4.940708 5.755297 21 H 2.104111 1.093745 2.442043 3.566667 2.911360 22 H 4.391736 4.121943 2.445092 1.089126 3.252116 23 H 3.144347 3.442307 2.526217 1.086218 4.015658 24 H 3.557944 3.514039 2.525538 1.086526 3.210345 25 H 5.171674 4.048716 2.466259 3.188210 1.088519 26 H 4.364529 3.275254 2.492683 3.269174 1.088560 27 H 4.754521 3.339432 2.518762 4.016412 1.084464 28 H 4.921430 4.121102 2.452785 3.175449 3.252394 29 H 4.440147 3.432285 2.528219 4.001212 3.388931 30 H 3.901991 3.471464 2.499099 3.204730 4.049848 31 H 5.312196 4.044010 4.693361 6.566095 4.662942 32 H 4.851465 3.430638 3.356399 5.233093 3.217029 33 H 4.702552 3.279380 3.848250 5.641918 3.373174 34 H 4.574885 4.037434 5.667739 7.207355 6.235447 35 H 3.840455 3.270825 5.043763 6.437364 5.388219 36 H 3.310154 3.316597 5.210042 6.403078 6.107907 37 H 4.008571 3.819949 4.906259 6.204908 6.187602 38 H 3.554066 3.236432 3.653747 4.848049 5.128831 39 H 4.712797 3.998706 4.524522 6.089510 5.508867 40 H 4.757257 6.224969 6.936094 6.029413 8.415749 41 H 4.753680 6.233953 7.114502 6.533344 8.778846 42 H 4.725641 6.211859 7.375716 6.882171 8.815374 11 12 13 14 15 11 C 0.000000 12 Si 3.587499 0.000000 13 C 3.843304 1.880588 0.000000 14 C 5.444898 1.886734 3.049171 0.000000 15 C 3.478967 1.894655 3.088825 3.076195 0.000000 16 C 7.533245 6.912577 8.673249 6.910958 7.013432 17 H 4.922560 4.609518 5.694981 5.184155 5.697063 18 H 6.603041 6.305496 7.747509 6.563478 6.969360 19 H 6.252770 5.168837 7.036074 5.166775 4.834470 20 H 4.432597 2.796836 4.655754 3.159821 2.526179 21 H 3.981617 2.475408 3.237449 3.196339 4.092781 22 H 3.093585 5.616462 6.038313 7.163986 6.047019 23 H 3.300279 5.060599 6.012717 6.385871 5.359984 24 H 3.989418 5.347363 5.968335 6.549924 6.180721 25 H 3.295424 4.996735 4.456846 6.537311 5.966638 26 H 4.049141 4.468259 4.143482 5.629705 5.876509 27 H 3.357724 3.770557 2.869864 5.178004 5.012297 28 H 1.088813 4.610374 4.605873 6.478188 4.506988 29 H 1.084506 3.221909 3.168016 5.100159 2.987763 30 H 1.087407 3.851385 4.504939 5.611014 3.308234 31 H 4.659439 2.454602 1.088740 3.177842 3.287342 32 H 3.206800 2.523402 1.085465 4.023469 3.310923 33 H 4.449438 2.500695 1.087399 3.288440 4.046547 34 H 6.019696 2.484229 3.251763 1.088475 3.258509 35 H 5.930375 2.494548 3.238846 1.088039 4.030041 36 H 5.836620 2.521896 4.021423 1.087735 3.330769 37 H 4.482072 2.502909 3.880257 3.013371 1.088429 38 H 2.867225 2.544054 3.739172 3.925265 1.084613 39 H 3.692939 2.477257 3.002055 3.657937 1.087971 40 H 7.814220 7.555607 9.234983 7.689948 7.731076 41 H 7.660918 7.178419 8.987483 7.238429 6.991652 42 H 8.280210 7.235474 9.007840 6.951755 7.458386 16 17 18 19 20 16 C 0.000000 17 H 4.561845 0.000000 18 H 2.609809 2.437275 0.000000 19 H 2.595159 4.847476 4.117001 0.000000 20 H 4.547591 4.276397 4.851292 2.425090 0.000000 21 H 6.198156 2.562015 4.740580 5.393928 3.681100 22 H 6.999728 3.871583 5.336946 6.833162 5.827459 23 H 5.282078 2.886429 3.884985 5.169888 4.521672 24 H 6.082143 2.342195 4.009217 6.270389 5.448335 25 H 8.930736 4.839935 7.088197 8.327695 6.588589 26 H 8.164558 3.753902 6.160510 7.727339 6.068800 27 H 8.911799 4.899119 7.272652 7.965464 5.926884 28 H 8.277116 5.525359 7.209613 7.169526 5.479656 29 H 8.165486 5.597102 7.360631 6.616954 4.543761 30 H 6.956117 5.029484 6.347763 5.588564 3.993921 31 H 9.360748 6.670662 8.628251 7.533468 5.128722 32 H 9.053804 5.942950 8.049928 7.453427 5.087353 33 H 8.926105 5.560702 7.750814 7.521965 5.241369 34 H 7.774416 6.264354 7.605861 5.837726 3.833400 35 H 7.229129 5.067490 6.588197 5.801231 3.961358 36 H 6.075629 5.037062 6.030200 4.304412 2.635834 37 H 6.785839 6.122599 7.101536 4.402089 2.306567 38 H 6.622448 5.468314 6.605503 4.538986 2.461698 39 H 8.088188 6.605640 8.005911 5.872955 3.606420 40 H 1.078096 4.588837 2.321846 3.562824 5.345891 41 H 1.078334 5.341300 3.554012 2.338669 4.585392 42 H 1.079803 4.982422 3.043444 2.979475 4.937128 21 22 23 24 25 21 H 0.000000 22 H 4.477705 0.000000 23 H 3.990038 1.748253 0.000000 24 H 3.565452 1.744304 1.763125 0.000000 25 H 3.955762 3.024399 4.222397 3.390794 0.000000 26 H 2.755819 3.615835 4.261056 3.067302 1.751088 27 H 3.126927 4.233980 4.916100 4.251624 1.749875 28 H 4.783725 2.866581 3.573200 4.144092 3.073611 29 H 4.184343 4.120058 4.315539 4.903563 3.673470 30 H 4.420929 3.345051 3.117690 4.253489 4.269805 31 H 4.190171 7.068913 7.002695 7.042152 5.451749 32 H 3.676762 5.568991 5.789325 5.787451 3.858125 33 H 3.032048 6.181200 6.256222 5.903401 4.271062 34 H 4.193657 8.035236 7.314406 7.541927 7.244051 35 H 3.010098 7.340203 6.662030 6.541494 6.465614 36 H 3.535816 7.356659 6.340053 6.647444 7.143570 37 H 4.669531 6.887289 5.995523 6.895896 6.977239 38 H 4.267633 5.378939 4.644681 5.695595 5.746945 39 H 4.804412 6.564736 6.105825 6.879052 6.163496 40 H 6.573967 6.848040 5.190818 5.896647 8.983382 41 H 6.788837 7.359066 5.613900 6.662384 9.406726 42 H 6.502796 7.830667 6.142584 6.771152 9.548137 26 27 28 29 30 26 H 0.000000 27 H 1.754749 0.000000 28 H 4.247030 3.583333 0.000000 29 H 4.390701 3.289406 1.748094 0.000000 30 H 4.905138 4.375801 1.748547 1.756329 0.000000 31 H 5.187535 3.838527 5.411610 3.833146 5.236975 32 H 3.973599 2.429380 3.805431 2.430005 4.001800 33 H 3.662149 2.549483 5.124553 3.927551 5.212534 34 H 6.449119 5.773418 7.040569 5.506404 6.181125 35 H 5.332609 5.049600 6.904858 5.638617 6.231563 36 H 6.192360 5.945171 6.904868 5.625862 5.824205 37 H 6.751661 5.990282 5.517350 4.055874 4.168272 38 H 5.844306 5.101150 3.865760 2.607931 2.426578 39 H 6.265495 5.127648 4.596462 2.923651 3.648651 40 H 8.251496 9.155306 8.451921 8.552384 7.262351 41 H 8.787774 9.387690 8.403284 8.264086 6.956410 42 H 8.624743 9.396629 9.080314 8.842233 7.762176 31 32 33 34 35 31 H 0.000000 32 H 1.748477 0.000000 33 H 1.749256 1.757656 0.000000 34 H 3.001936 4.243303 3.593404 0.000000 35 H 3.443122 4.273316 3.105934 1.752183 0.000000 36 H 4.200023 4.920397 4.295283 1.751715 1.754540 37 H 3.910498 4.271835 4.777803 3.043457 4.080454 38 H 4.119255 3.720523 4.667336 4.262152 4.826411 39 H 2.939332 3.059130 4.068357 3.579114 4.567509 40 H 10.000307 9.544133 9.433820 8.609281 7.939617 41 H 9.616788 9.326537 9.357390 8.016592 7.695051 42 H 9.641681 9.498056 9.197444 7.784032 7.189185 36 37 38 39 40 36 H 0.000000 37 H 2.995798 0.000000 38 H 4.040790 1.759875 0.000000 39 H 4.102508 1.743234 1.744408 0.000000 40 H 6.924382 7.611909 7.261076 8.796216 0.000000 41 H 6.373188 6.680957 6.530297 8.035050 1.757934 42 H 6.041615 7.136780 7.204788 8.541475 1.769883 41 42 41 H 0.000000 42 H 1.772564 0.000000 Interatomic angles: C1-C2-N3=121.2915 C2-N3-C4=119.3999 N3-C4-C5=121.6568 C2-C1-C6=121.1819 C1-C6-C7=120.2965 C6-C7-Si8=112.236 C7-Si8-C9=112.6032 C7-Si8-C10=106.7926 C9-Si8-C10=107.7046 C7-Si8-C11=112.2391 C9-Si8-C11=106.3373 C10-Si8-C11=111.1331 C6-C7-Si12=116.2972 Si8-C7-Si12=111.9672 C7-Si12-C13=109.2014 C7-Si12-C14=107.2499 C13-Si12-C14=108.0694 C7-Si12-C15=113.4713 C13-Si12-C15=109.8053 C14-Si12-C15=108.8802 C2-N3-C16=120.5152 C4-N3-C16=120.0499 C2-C1-H17=118.6288 C6-C1-H17=120.1808 C1-C2-H18=121.9184 N3-C2-H18=116.7889 N3-C4-H19=116.7356 C5-C4-H19=121.6076 C4-C5-H20=117.9604 C6-C7-H21=106.9955 Si8-C7-H21=101.7967 Si12-C7-H21=106.1555 Si8-C9-H22=107.3744 Si8-C9-H23=113.5336 H22-C9-H23=106.9634 Si8-C9-H24=113.464 H22-C9-H24=106.5929 H23-C9-H24=108.4804 Si8-C10-H25=109.4541 Si8-C10-H26=111.4095 H25-C10-H26=107.091 Si8-C10-H27=113.6185 H25-C10-H27=107.2758 H26-C10-H27=107.7075 Si8-C11-H28=108.3879 Si8-C11-H29=114.273 H28-C11-H29=107.0936 Si8-C11-H30=111.88 H28-C11-H30=106.9272 H29-C11-H30=107.9294 Si12-C13-H31=108.5555 Si12-C13-H32=113.8796 H31-C13-H32=107.0643 Si12-C13-H33=112.0351 H31-C13-H33=106.9957 H32-C13-H33=107.9795 Si12-C14-H34=110.3279 Si12-C14-H35=111.1171 H34-C14-H35=107.2284 Si12-C14-H36=113.2012 H34-C14-H36=107.2086 H35-C14-H36=107.491 Si12-C15-H37=111.1802 Si12-C15-H38=114.5267 H37-C15-H38=108.1657 Si12-C15-H39=109.3118 H37-C15-H39=106.4459 H38-C15-H39=106.8193 N3-C16-H40=108.8765 N3-C16-H41=108.9126 H40-C16-H41=109.2154 N3-C16-H42=109.159 H40-C16-H42=110.2072 H41-C16-H42=110.4383 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.772622 0.836841 -1.003541 2 6 0 -3.113743 0.793781 -0.778078 3 7 0 -3.656180 -0.127097 0.042038 4 6 0 -2.858740 -1.021805 0.647682 5 6 0 -1.507944 -1.025838 0.451517 6 6 0 -0.902876 -0.093228 -0.404575 7 6 0 0.584103 0.008878 -0.620293 8 14 0 1.335746 1.666139 0.137508 9 6 0 0.049718 3.038912 0.298432 10 6 0 2.658638 2.259455 -1.059306 11 6 0 2.047205 1.403155 1.858886 12 14 0 1.630247 -1.548288 -0.137432 13 6 0 3.435186 -1.237454 -0.564270 14 6 0 1.017382 -2.984435 -1.196509 15 6 0 1.475501 -2.024353 1.689897 16 6 0 -5.136453 -0.187568 0.241962 17 1 0 -1.388446 1.584040 -1.661793 18 1 0 -3.785994 1.488305 -1.234120 19 1 0 -3.333629 -1.730928 1.292063 20 1 0 -0.930464 -1.757112 0.967755 21 1 0 0.741984 0.161265 -1.691801 22 1 0 0.532847 3.880901 0.792229 23 1 0 -0.805833 2.762446 0.907914 24 1 0 -0.312846 3.406312 -0.657656 25 1 0 3.071473 3.202295 -0.705054 26 1 0 2.245214 2.443140 -2.049409 27 1 0 3.485951 1.567182 -1.170539 28 1 0 2.502613 2.335627 2.188451 29 1 0 2.813630 0.637723 1.912363 30 1 0 1.274903 1.154735 2.582965 31 1 0 3.988894 -2.164370 -0.424309 32 1 0 3.910572 -0.485442 0.057599 33 1 0 3.563991 -0.944075 -1.603392 34 1 0 1.592471 -3.883699 -0.983495 35 1 0 1.136961 -2.768933 -2.256268 36 1 0 -0.029984 -3.224782 -1.027915 37 1 0 0.872186 -2.921908 1.812712 38 1 0 1.060143 -1.248377 2.323716 39 1 0 2.461470 -2.259490 2.085193 40 1 0 -5.546215 0.801544 0.115306 41 1 0 -5.340110 -0.530480 1.243829 42 1 0 -5.564547 -0.864220 -0.482504 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5684929 0.3043261 0.2360656 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1426.0729835458 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.66781837 A.U. after 11 cycles Convg = 0.2992D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000522088 -0.009487608 -0.000071146 2 6 -0.000189015 0.000087203 -0.000048481 3 7 0.001108962 -0.000660139 0.000051874 4 6 -0.000158803 0.000147560 0.000002571 5 6 -0.000087441 0.000083666 -0.000215558 6 6 -0.000356490 0.010504184 0.000229321 7 6 0.002935298 0.005555483 0.000349850 8 14 0.000028037 0.000048538 0.000075492 9 6 0.000005536 -0.000034506 0.000002317 10 6 0.000001745 -0.000002121 0.000001310 11 6 0.000016073 -0.000021227 -0.000002709 12 14 -0.002035275 -0.006423302 -0.000347513 13 6 -0.000007620 0.000000137 0.000010540 14 6 0.000021147 0.000026622 0.000042436 15 6 -0.000045972 0.000006577 -0.000021536 16 6 -0.000739977 0.000408032 -0.000026845 17 1 0.000011494 -0.000026390 0.000010114 18 1 -0.000068404 -0.000039858 0.000139705 19 1 -0.000057865 -0.000050069 -0.000128986 20 1 0.000002031 -0.000055093 0.000006084 21 1 0.000029081 -0.000017435 -0.000009629 22 1 -0.000007643 -0.000006798 -0.000019540 23 1 -0.000016932 0.000062054 -0.000021104 24 1 0.000017302 -0.000028536 0.000021496 25 1 0.000012002 -0.000007516 -0.000009477 26 1 -0.000009749 0.000013085 -0.000002839 27 1 0.000015188 -0.000033082 0.000000774 28 1 0.000010790 0.000002734 0.000007815 29 1 0.000031012 -0.000023097 -0.000007177 30 1 0.000022573 -0.000009992 0.000011647 31 1 0.000002292 0.000000377 0.000000705 32 1 -0.000015646 0.000003471 -0.000003647 33 1 0.000006656 -0.000008076 -0.000005756 34 1 0.000010172 0.000007089 0.000020591 35 1 0.000017712 -0.000011275 -0.000039526 36 1 -0.000018818 0.000014079 0.000010053 37 1 0.000012829 0.000027719 0.000007039 38 1 0.000007463 -0.000011901 0.000047341 39 1 -0.000036281 0.000015478 -0.000039313 40 1 -0.000189898 0.000011036 0.000010496 41 1 0.000120253 -0.000195934 0.000011486 42 1 0.000118267 0.000128832 -0.000050273 ------------------------------------------------------------------- Cartesian Forces: Max 0.010504184 RMS 0.001513652 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000248( 1) 3 N 2 -0.000077( 2) 1 -0.000469( 42) 4 C 3 -0.000099( 3) 2 -0.001499( 43) 1 0.000256( 82) 0 5 C 4 0.000206( 4) 3 -0.000230( 44) 2 0.000072( 83) 0 6 C 1 0.000251( 5) 2 -0.000278( 45) 3 -0.000376( 84) 0 7 C 6 -0.000128( 6) 1 0.000090( 46) 2 -0.000182( 85) 0 8 Si 7 -0.000102( 7) 6 0.000311( 47) 1 0.000546( 86) 0 9 C 8 -0.000014( 8) 7 0.000084( 48) 6 0.000000( 87) 0 10 C 8 0.000004( 9) 7 -0.000139( 49) 6 -0.000052( 88) 0 11 C 8 0.000021( 10) 7 -0.000385( 50) 6 0.000048( 89) 0 12 Si 7 -0.000034( 11) 6 0.000412( 51) 1 0.021410( 90) 0 13 C 12 0.000000( 12) 7 -0.000038( 52) 6 -0.000051( 91) 0 14 C 12 -0.000020( 13) 7 0.000023( 53) 6 -0.000167( 92) 0 15 C 12 -0.000028( 14) 7 -0.000171( 54) 6 -0.000160( 93) 0 16 C 3 -0.000057( 15) 2 -0.001907( 55) 1 -0.000761( 94) 0 17 H 1 -0.000015( 16) 2 -0.000007( 56) 3 -0.000047( 95) 0 18 H 2 0.000132( 17) 1 0.000167( 57) 6 0.000069( 96) 0 19 H 4 -0.000120( 18) 3 0.000151( 58) 2 0.000089( 97) 0 20 H 5 -0.000001( 19) 4 -0.000012( 59) 3 0.000098( 98) 0 21 H 7 -0.000006( 20) 6 0.000022( 60) 1 -0.000065( 99) 0 22 H 9 0.000004( 21) 8 -0.000027( 61) 7 0.000034( 100) 0 23 H 9 -0.000014( 22) 8 0.000066( 62) 7 0.000109( 101) 0 24 H 9 0.000004( 23) 8 -0.000023( 63) 7 0.000071( 102) 0 25 H 10 -0.000008( 24) 8 0.000012( 64) 7 0.000027( 103) 0 26 H 10 -0.000002( 25) 8 0.000012( 65) 7 0.000029( 104) 0 27 H 10 0.000021( 26) 8 -0.000022( 66) 7 0.000053( 105) 0 28 H 11 -0.000005( 27) 8 0.000021( 67) 7 0.000014( 106) 0 29 H 11 0.000033( 28) 8 -0.000011( 68) 7 -0.000038( 107) 0 30 H 11 0.000018( 29) 8 0.000001( 69) 7 0.000040( 108) 0 31 H 13 0.000001( 30) 12 -0.000003( 70) 7 -0.000002( 109) 0 32 H 13 0.000007( 31) 12 0.000007( 71) 7 -0.000027( 110) 0 33 H 13 0.000001( 32) 12 0.000009( 72) 7 -0.000021( 111) 0 34 H 14 -0.000003( 33) 12 0.000004( 73) 7 0.000046( 112) 0 35 H 14 0.000005( 34) 12 0.000006( 74) 7 0.000085( 113) 0 36 H 14 0.000005( 35) 12 -0.000038( 75) 7 0.000032( 114) 0 37 H 15 -0.000001( 36) 12 0.000062( 76) 7 -0.000016( 115) 0 38 H 15 0.000009( 37) 12 0.000015( 77) 7 0.000089( 116) 0 39 H 15 0.000018( 38) 12 -0.000076( 78) 7 0.000073( 117) 0 40 H 16 0.000167( 39) 3 -0.000089( 79) 2 0.000155( 118) 0 41 H 16 0.000001( 40) 3 0.000033( 80) 2 -0.000443( 119) 0 42 H 16 -0.000135( 41) 3 -0.000025( 81) 2 0.000235( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.021409765 RMS 0.001972751 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 13 out of a maximum of 130 on scan point 9 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 10 11 12 13 Trust test= 9.48D-01 RLast= 2.02D-01 DXMaxT set to 2.83D-01 Maximum step size ( 0.283) exceeded in linear search. -- Step size scaled by 0.755 Quartic linear search produced a step of 1.40289. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57120 -0.00025 -0.00105 0.00000 -0.00105 2.57016 r2 2.54577 -0.00008 0.00152 0.00000 0.00152 2.54729 r3 2.53760 -0.00010 -0.00122 0.00000 -0.00122 2.53638 r4 2.57942 0.00021 0.00094 0.00000 0.00094 2.58036 r5 2.65925 0.00025 0.00114 0.00000 0.00114 2.66039 r6 2.84595 -0.00013 -0.00037 0.00000 -0.00037 2.84558 r7 3.72508 -0.00010 0.00000 0.00000 0.00000 3.72509 r8 3.56767 -0.00001 -0.00003 0.00000 -0.00003 3.56764 r9 3.55270 0.00000 0.00015 0.00000 0.00015 3.55285 r10 3.55473 0.00002 0.00018 0.00000 0.00018 3.55491 r11 3.66058 -0.00003 -0.00023 0.00000 -0.00023 3.66035 r12 3.55380 0.00000 0.00025 0.00000 0.00025 3.55405 r13 3.56541 -0.00002 0.00006 0.00000 0.00006 3.56547 r14 3.58038 -0.00003 -0.00024 0.00000 -0.00024 3.58014 r15 2.82502 -0.00006 -0.00010 0.00000 -0.00010 2.82492 r16 2.01696 -0.00001 -0.00002 0.00000 -0.00002 2.01695 r17 2.01967 0.00013 0.00031 0.00000 0.00031 2.01998 r18 2.02086 -0.00012 -0.00036 0.00000 -0.00036 2.02050 r19 2.01302 0.00000 0.00016 0.00000 0.00016 2.01318 r20 2.06688 -0.00001 -0.00018 0.00000 -0.00018 2.06670 r21 2.05815 0.00000 -0.00002 0.00000 -0.00002 2.05813 r22 2.05265 -0.00001 0.00015 0.00000 0.00015 2.05281 r23 2.05324 0.00000 -0.00009 0.00000 -0.00009 2.05314 r24 2.05700 -0.00001 -0.00007 0.00000 -0.00007 2.05693 r25 2.05708 0.00000 0.00000 0.00000 0.00000 2.05708 r26 2.04934 0.00002 0.00024 0.00000 0.00024 2.04958 r27 2.05756 -0.00001 0.00002 0.00000 0.00002 2.05757 r28 2.04942 0.00003 -0.00017 0.00000 -0.00017 2.04925 r29 2.05490 0.00002 -0.00005 0.00000 -0.00005 2.05485 r30 2.05742 0.00000 -0.00002 0.00000 -0.00002 2.05740 r31 2.05123 0.00001 -0.00018 0.00000 -0.00018 2.05105 r32 2.05489 0.00000 0.00016 0.00000 0.00016 2.05505 r33 2.05692 0.00000 0.00000 0.00000 0.00000 2.05692 r34 2.05610 0.00000 -0.00001 0.00000 -0.00001 2.05608 r35 2.05552 0.00001 0.00002 0.00000 0.00002 2.05554 r36 2.05683 0.00000 0.00002 0.00000 0.00002 2.05685 r37 2.04962 0.00001 0.00028 0.00000 0.00028 2.04990 r38 2.05597 0.00002 -0.00032 0.00000 -0.00032 2.05565 r39 2.03731 0.00017 0.00060 0.00000 0.00060 2.03791 r40 2.03776 0.00000 -0.00076 0.00000 -0.00076 2.03700 r41 2.04053 -0.00013 0.00018 0.00000 0.00018 2.04071 a1 2.11694 -0.00047 0.00014 0.00000 0.00014 2.11708 a2 2.08392 -0.00150 -0.00002 0.00000 -0.00002 2.08390 a3 2.12331 -0.00023 -0.00011 0.00000 -0.00011 2.12320 a4 2.11502 -0.00028 -0.00032 0.00000 -0.00032 2.11470 a5 2.09957 0.00009 0.00018 0.00000 0.00018 2.09975 a6 1.95889 0.00031 -0.00151 0.00000 -0.00151 1.95738 a7 1.96530 0.00008 -0.00116 0.00000 -0.00116 1.96414 a8 1.86388 -0.00014 -0.00147 0.00000 -0.00147 1.86241 a9 1.95894 -0.00039 0.00088 0.00000 0.00088 1.95982 a10 2.02977 0.00041 0.00146 0.00000 0.00146 2.03123 a11 1.90592 -0.00004 -0.00144 0.00000 -0.00144 1.90448 a12 1.87186 0.00002 0.00098 0.00000 0.00098 1.87284 a13 1.98045 -0.00017 -0.00166 0.00000 -0.00166 1.97879 a14 2.10339 -0.00191 -0.00580 0.00000 -0.00580 2.09759 a15 2.07046 -0.00001 0.00033 0.00000 0.00033 2.07079 a16 2.12788 0.00017 0.00074 0.00000 0.00074 2.12862 a17 2.03742 0.00015 0.00097 0.00000 0.00097 2.03839 a18 2.05880 -0.00001 -0.00004 0.00000 -0.00004 2.05875 a19 1.86742 0.00002 0.00009 0.00000 0.00009 1.86752 a20 1.87404 -0.00003 0.00049 0.00000 0.00049 1.87452 a21 1.98153 0.00007 -0.00057 0.00000 -0.00057 1.98096 a22 1.98032 -0.00002 0.00020 0.00000 0.00020 1.98052 a23 1.91033 0.00001 0.00114 0.00000 0.00114 1.91148 a24 1.94446 0.00001 -0.00031 0.00000 -0.00031 1.94415 a25 1.98302 -0.00002 -0.00074 0.00000 -0.00074 1.98228 a26 1.89173 0.00002 -0.00015 0.00000 -0.00015 1.89158 a27 1.99444 -0.00001 0.00042 0.00000 0.00042 1.99486 a28 1.95267 0.00000 0.00001 0.00000 0.00001 1.95268 a29 1.89465 0.00000 0.00029 0.00000 0.00029 1.89494 a30 1.98757 0.00001 0.00059 0.00000 0.00059 1.98816 a31 1.95538 0.00001 -0.00060 0.00000 -0.00060 1.95478 a32 1.92558 0.00000 -0.00046 0.00000 -0.00046 1.92513 a33 1.93936 0.00001 0.00067 0.00000 0.00067 1.94003 a34 1.97573 -0.00004 -0.00020 0.00000 -0.00020 1.97553 a35 1.94046 0.00006 0.00043 0.00000 0.00043 1.94089 a36 1.99887 0.00002 0.00043 0.00000 0.00043 1.99930 a37 1.90785 -0.00008 -0.00082 0.00000 -0.00082 1.90703 a38 1.90025 -0.00009 0.00108 0.00000 0.00108 1.90133 a39 1.90088 0.00003 -0.00123 0.00000 -0.00123 1.89965 a40 1.90518 -0.00003 0.00019 0.00000 0.00019 1.90537 d1 -0.00186 0.00026 -0.00031 0.00000 -0.00031 -0.00217 d2 -0.00296 0.00007 0.00060 0.00000 0.00060 -0.00236 d3 0.01782 -0.00038 -0.00028 0.00000 -0.00028 0.01754 d4 3.18778 -0.00018 -0.00028 0.00000 -0.00028 3.18751 d6 5.86510 0.00000 0.00717 0.00000 0.00717 5.87227 d7 3.80533 -0.00005 0.00672 0.00000 0.00672 3.81205 d8 1.67564 0.00005 0.00696 0.00000 0.00696 1.68260 d10 3.09350 -0.00005 -0.00234 0.00000 -0.00234 3.09116 d11 1.05365 -0.00017 -0.00180 0.00000 -0.00180 1.05184 d12 5.23755 -0.00016 -0.00179 0.00000 -0.00179 5.23576 d13 3.17726 -0.00076 0.00829 0.00000 0.00829 3.18556 d14 3.14096 -0.00005 0.00043 0.00000 0.00043 3.14139 d15 3.15199 0.00007 -0.00057 0.00000 -0.00057 3.15142 d16 3.13787 0.00009 0.00041 0.00000 0.00041 3.13828 d17 3.13317 0.00010 -0.00047 0.00000 -0.00047 3.13270 d18 5.46981 -0.00007 0.00306 0.00000 0.00306 5.47287 d19 3.06710 0.00003 -0.00008 0.00000 -0.00008 3.06702 d20 1.00734 0.00011 0.00011 0.00000 0.00011 1.00745 d21 5.11815 0.00007 0.00056 0.00000 0.00056 5.11872 d22 3.09483 0.00003 0.00780 0.00000 0.00780 3.10263 d23 1.03102 0.00003 0.00715 0.00000 0.00715 1.03818 d24 5.18715 0.00005 0.00830 0.00000 0.00830 5.19545 d25 3.07600 0.00001 -0.00374 0.00000 -0.00374 3.07225 d26 0.99346 -0.00004 -0.00362 0.00000 -0.00362 0.98985 d27 5.12945 0.00004 -0.00382 0.00000 -0.00382 5.12563 d28 3.28229 0.00000 -0.00921 0.00000 -0.00921 3.27307 d29 1.20270 -0.00003 -0.00971 0.00000 -0.00971 1.19299 d30 5.34066 -0.00002 -0.00928 0.00000 -0.00928 5.33138 d31 3.11530 0.00005 -0.00898 0.00000 -0.00898 3.10631 d32 1.04194 0.00009 -0.00914 0.00000 -0.00914 1.03280 d33 5.21206 0.00003 -0.00988 0.00000 -0.00988 5.20218 d34 1.86469 -0.00002 0.01240 0.00000 0.01240 1.87709 d35 -0.28168 0.00009 0.01290 0.00000 0.01290 -0.26878 d36 3.91068 0.00007 0.01312 0.00000 0.01312 3.92379 d37 -0.51381 0.00015 -0.16453 0.00000 -0.16453 -0.67835 d38 3.69241 -0.00044 -0.16287 0.00000 -0.16287 3.52954 d39 1.58665 0.00023 -0.15975 0.00000 -0.15975 1.42690 d5 7.40449 0.00055 0.00271 0.00000 0.00271 7.40720 d9 3.40339 0.02141 0.00000 0.00000 0.00000 3.40339 Item Value Threshold Converged? Maximum Force 0.001907 0.002500 YES RMS Force 0.000269 0.001667 YES Maximum Displacement 0.164535 0.010000 NO RMS Displacement 0.025928 0.006667 NO Predicted change in Energy=-1.617772D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.360068( 1) 3 3 N 2 1.347966( 2) 1 121.299( 42) 4 4 C 3 1.342192( 3) 2 119.399( 43) 1 -0.124( 82) 0 5 5 C 4 1.365470( 4) 3 121.650( 44) 2 -0.135( 83) 0 6 6 C 1 1.407818( 5) 2 121.163( 45) 3 1.005( 84) 0 7 7 C 6 1.505816( 6) 1 120.307( 46) 2 182.631( 85) 0 8 8 Si 7 1.971230( 7) 6 112.150( 47) 1 424.401( 86) 0 9 9 C 8 1.887912( 8) 7 112.537( 48) 6 336.456( 87) 0 10 10 C 8 1.880086( 9) 7 106.708( 49) 6 218.415( 88) 0 11 11 C 8 1.881180( 10) 7 112.290( 50) 6 96.406( 89) 0 12 12 Si 7 1.936973( 11) 6 116.381( 51) 1 195.000( 90) 0 13 13 C 12 1.880722( 12) 7 109.119( 52) 6 177.111( 91) 0 14 14 C 12 1.886764( 13) 7 107.306( 53) 6 60.266( 92) 0 15 15 C 12 1.894529( 14) 7 113.376( 54) 6 299.987( 93) 0 16 16 C 3 1.494885( 15) 2 120.183( 55) 1 182.519( 94) 0 17 17 H 1 1.067322( 16) 2 118.648( 56) 3 179.988( 95) 0 18 18 H 2 1.068928( 17) 1 121.961( 57) 6 180.563( 96) 0 19 19 H 4 1.069201( 18) 3 116.791( 58) 2 179.810( 97) 0 20 20 H 5 1.065327( 19) 4 117.958( 59) 3 179.491( 98) 0 21 21 H 7 1.093650( 20) 6 107.001( 60) 1 313.572( 99) 0 22 22 H 9 1.089115( 21) 8 107.402( 61) 7 175.727(100) 0 23 23 H 9 1.086299( 22) 8 113.501( 62) 7 57.723(101) 0 24 24 H 9 1.086477( 23) 8 113.475( 63) 7 293.281(102) 0 25 25 H 10 1.088482( 24) 8 109.520( 64) 7 177.767(103) 0 26 26 H 10 1.088558( 25) 8 111.391( 65) 7 59.483(104) 0 27 27 H 10 1.084591( 26) 8 113.576( 66) 7 297.677(105) 0 28 28 H 11 1.088821( 27) 8 108.379( 67) 7 176.027(106) 0 29 29 H 11 1.084417( 28) 8 114.297( 68) 7 56.714(107) 0 30 30 H 11 1.087379( 29) 8 111.880( 69) 7 293.677(108) 0 31 31 H 13 1.088729( 30) 12 108.572( 70) 7 187.533(109) 0 32 32 H 13 1.085367( 31) 12 113.913( 71) 7 68.354(110) 0 33 33 H 13 1.087486( 32) 12 112.001( 72) 7 305.466(111) 0 34 34 H 14 1.088474( 33) 12 110.302( 73) 7 177.979(112) 0 35 35 H 14 1.088032( 34) 12 111.156( 74) 7 59.175(113) 0 36 36 H 14 1.087747( 35) 12 113.190( 75) 7 298.063(114) 0 37 37 H 15 1.088439( 36) 12 111.205( 76) 7 107.550(115) 0 38 38 H 15 1.084759( 37) 12 114.551( 77) 7 -15.400(116) 0 39 39 H 15 1.087802( 38) 12 109.265( 78) 7 224.817(117) 0 40 40 H 16 1.078415( 39) 3 108.938( 79) 2 -38.867(118) 0 41 41 H 16 1.077934( 40) 3 108.842( 80) 2 202.228(119) 0 42 42 H 16 1.079897( 41) 3 109.170( 81) 2 81.755(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.360068 3 7 0 1.151788 0.000000 2.060351 4 6 0 2.322249 -0.002535 1.403469 5 6 0 2.378194 -0.007868 0.039155 6 6 0 1.204478 -0.021128 -0.728519 7 6 0 1.183730 0.038912 -2.232994 8 14 0 0.453344 1.744516 -2.898728 9 6 0 -0.672083 2.589939 -1.640600 10 6 0 -0.583151 1.334418 -4.412736 11 6 0 1.804699 2.984513 -3.317159 12 14 0 2.827882 -0.443361 -3.136344 13 6 0 2.549549 -0.384018 -4.995409 14 6 0 3.227362 -2.225157 -2.661478 15 6 0 4.294738 0.660152 -2.667482 16 6 0 1.123309 -0.056793 3.553885 17 1 0 -0.936664 -0.000194 -0.511700 18 1 0 -0.906861 0.006990 1.925895 19 1 0 3.209627 0.000730 1.999908 20 1 0 3.338825 -0.001276 -0.421351 21 1 0 0.427860 -0.675505 -2.571132 22 1 0 -0.964619 3.551662 -2.059746 23 1 0 -0.184772 2.793169 -0.691247 24 1 0 -1.590882 2.043709 -1.445991 25 1 0 -1.042740 2.243633 -4.796011 26 1 0 -1.390483 0.646881 -4.166841 27 1 0 -0.011966 0.895555 -5.223590 28 1 0 1.337341 3.871062 -3.742763 29 1 0 2.529100 2.627731 -4.040975 30 1 0 2.347268 3.306807 -2.431642 31 1 0 3.432520 -0.783916 -5.491166 32 1 0 2.391443 0.616651 -5.384877 33 1 0 1.706964 -0.999856 -5.301056 34 1 0 4.128097 -2.559459 -3.173039 35 1 0 2.423367 -2.898480 -2.951378 36 1 0 3.395810 -2.356711 -1.594935 37 1 0 5.001483 0.127417 -2.033916 38 1 0 4.022470 1.583250 -2.167021 39 1 0 4.836833 0.938587 -3.568549 40 1 0 0.308165 0.551825 3.911800 41 1 0 2.051806 0.336396 3.934986 42 1 0 0.993396 -1.081995 3.867351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360068 0.000000 3 N 2.360437 1.347966 0.000000 4 C 2.713406 2.322656 1.342192 0.000000 5 C 2.378530 2.720419 2.364184 1.365470 0.000000 6 C 1.407818 2.411101 2.789448 2.407307 1.402537 7 C 2.527646 3.783229 4.293641 3.810749 2.567411 8 Si 3.413427 4.624522 5.303172 5.005386 3.925183 9 C 3.138638 4.020384 4.871481 4.995328 4.344464 10 C 4.646825 5.953654 6.833121 6.637547 5.512770 11 C 4.813294 5.834441 6.184758 5.610226 4.533000 12 Si 4.246191 5.330216 5.478275 4.589105 3.236614 13 C 5.621546 6.858553 7.203121 6.414267 5.051503 14 C 4.738212 5.616050 5.617384 4.720495 3.595953 15 C 5.098631 5.924672 5.715448 4.571926 3.383087 16 C 3.727620 2.465337 1.494885 2.462660 3.732353 17 H 1.067322 2.093049 3.313168 3.779999 3.360325 18 H 2.128736 1.068928 2.063047 3.271112 3.788350 19 H 3.781711 3.272782 2.058727 1.069201 2.129766 20 H 3.365307 3.784337 3.307867 2.088875 1.065327 21 H 2.692599 4.011696 4.736140 4.454105 3.326131 22 H 4.217505 5.023934 5.836838 5.952283 5.315077 23 H 2.883359 3.470422 4.142400 4.299878 3.866277 24 H 2.966234 3.818588 4.898308 5.255390 4.708312 25 H 5.396565 6.634644 7.540527 7.402835 6.336472 26 H 4.440097 5.735732 6.757183 6.725658 5.685247 27 H 5.299816 6.644299 7.430487 7.083292 5.850258 28 H 5.548142 6.543125 6.978230 6.516019 5.516555 29 H 5.443418 6.517099 6.784405 6.050046 4.859694 30 H 4.728374 5.551730 5.704572 5.065614 4.134352 31 H 6.523007 7.702994 7.927274 7.027037 5.683160 32 H 5.924201 7.182864 7.572874 6.816877 5.459883 33 H 5.658147 6.948669 7.449714 6.806164 5.472883 34 H 5.801741 6.643875 6.541989 5.544671 4.459930 35 H 4.794218 5.732579 5.927524 5.230814 4.159444 36 H 4.430511 5.081108 4.893960 3.960443 3.036916 37 H 5.400730 6.045675 5.621335 4.360137 3.346277 38 H 4.835590 5.579185 5.349596 4.260735 3.178445 39 H 6.083621 6.969014 6.793013 5.650646 4.467238 40 H 3.962532 2.628843 2.108097 3.264288 4.426698 41 H 4.450527 3.309573 2.106526 2.568384 3.924608 42 H 4.136901 2.905859 2.112120 3.000300 4.210284 6 7 8 9 10 6 C 0.000000 7 C 1.505816 0.000000 8 Si 2.896810 1.971230 0.000000 9 C 3.342311 3.209784 1.887912 0.000000 10 C 4.313534 3.090547 1.880086 3.044500 0.000000 11 C 4.011883 3.199622 1.881180 3.016784 3.102407 12 Si 2.934509 1.936973 3.237545 4.867023 4.052755 13 C 4.488569 3.110509 3.649767 5.520695 3.620268 14 C 3.561760 3.079941 4.848687 6.279571 5.500681 15 C 3.711258 3.202045 3.998203 5.426590 5.224399 16 C 4.283322 5.787986 6.732740 6.100107 8.265261 17 H 2.152193 2.731383 3.267115 2.837817 4.138145 18 H 3.391822 4.654885 5.305294 4.409834 6.484220 19 H 3.386062 4.692886 5.885110 5.918190 7.568744 20 H 2.156429 2.815688 4.184637 4.928321 5.753011 21 H 2.103941 1.093650 2.442226 3.569158 2.907480 22 H 4.386568 4.121265 2.445463 1.089115 3.255495 23 H 3.138738 3.440308 2.525835 1.086299 4.016982 24 H 3.548571 3.512415 2.525634 1.086477 3.212506 25 H 5.169489 4.048088 2.467198 3.195924 1.088482 26 H 4.359142 3.276578 2.492511 3.267027 1.088558 27 H 4.746125 3.332744 2.518378 4.018023 1.084591 28 H 4.924679 4.121695 2.452762 3.177758 3.251417 29 H 4.443360 3.432317 2.528549 4.001349 3.390718 30 H 3.909188 3.474538 2.499174 3.202519 4.049988 31 H 5.313081 4.043486 4.689263 6.561822 4.666472 32 H 4.847404 3.424429 3.348020 5.224812 3.210679 33 H 4.703030 3.281130 3.856724 5.652028 3.388595 34 H 4.578903 4.037885 5.665973 7.204609 6.236584 35 H 3.834834 3.268187 5.043924 6.436046 5.393714 36 H 3.317765 3.322564 5.213257 6.404622 6.115274 37 H 4.017882 3.823964 4.903924 6.197423 6.189004 38 H 3.547450 3.232302 3.646924 4.830048 5.129999 39 H 4.709653 3.992278 4.507012 6.065649 5.499597 40 H 4.760695 6.228017 6.915699 5.995327 8.408615 41 H 4.753322 6.235867 7.158040 6.601908 8.810421 42 H 4.721442 6.205390 7.352595 6.826012 8.768375 11 12 13 14 15 11 C 0.000000 12 Si 3.581888 0.000000 13 C 3.836448 1.880722 0.000000 14 C 5.440088 1.886764 3.049009 0.000000 15 C 3.467713 1.894529 3.091152 3.076416 0.000000 16 C 7.544871 6.914779 8.673619 6.910831 7.019786 17 H 4.928909 4.610527 5.692508 5.187593 5.696580 18 H 6.611189 6.306932 7.746232 6.566450 6.970106 19 H 6.256834 5.169528 7.036916 5.165598 4.837027 20 H 4.433304 2.797800 4.657408 3.158518 2.529103 21 H 3.980952 2.476583 3.234756 3.201062 4.092189 22 H 3.093843 5.612694 6.037969 7.162850 6.032496 23 H 3.300003 5.052694 6.008065 6.380288 5.340532 24 H 3.989531 5.344931 5.969539 6.551039 6.168209 25 H 3.292995 4.995613 4.455205 6.539120 5.960430 26 H 4.049158 4.477182 4.156096 5.642625 5.879626 27 H 3.361324 3.770150 2.872409 5.176534 5.013661 28 H 1.088821 4.604748 4.598291 6.473426 4.495817 29 H 1.084417 3.215468 3.159430 5.093241 2.979149 30 H 1.087379 3.845953 4.498445 5.606248 3.294396 31 H 4.645123 2.454944 1.088729 3.182201 3.286631 32 H 3.197890 2.523887 1.085367 4.023871 3.317930 33 H 4.452033 2.500425 1.087486 3.283343 4.048199 34 H 6.012868 2.483903 3.247366 1.088474 3.263319 35 H 5.926732 2.495086 3.242915 1.088032 4.030693 36 H 5.833213 2.521783 4.021305 1.087747 3.325642 37 H 4.475392 2.503133 3.878657 3.012631 1.088439 38 H 2.864413 2.544362 3.746921 3.921817 1.084759 39 H 3.666449 2.476382 3.002813 3.663667 1.087802 40 H 7.772736 7.550874 9.232441 7.709820 7.693599 41 H 7.724454 7.156398 8.973221 7.173342 6.980556 42 H 8.295293 7.268076 9.025369 6.994500 7.525821 16 17 18 19 20 16 C 0.000000 17 H 4.558035 0.000000 18 H 2.603077 2.437788 0.000000 19 H 2.602091 4.847670 4.117158 0.000000 20 H 4.551275 4.276444 4.851339 2.424704 0.000000 21 H 6.195345 2.561100 4.740309 5.393508 3.681014 22 H 6.992371 3.874649 5.334170 6.820134 5.816127 23 H 5.277737 2.898354 3.890198 5.153831 4.505276 24 H 6.064463 2.340607 3.998215 6.252429 5.434507 25 H 8.927737 4.837492 7.085553 8.324527 6.585999 26 H 8.150088 3.739614 6.145306 7.720578 6.067550 27 H 8.901679 4.884602 7.259857 7.959792 5.923985 28 H 8.289447 5.531500 7.218115 7.173785 5.480212 29 H 8.177092 5.601187 7.367337 6.622425 4.546319 30 H 6.974125 5.040500 6.361311 5.595752 3.995981 31 H 9.363446 6.670762 8.629516 7.535352 5.130724 32 H 9.053351 5.933351 8.043500 7.455456 5.090771 33 H 8.924125 5.561117 7.750783 7.520853 5.241340 34 H 7.780977 6.267724 7.611609 5.844445 3.839146 35 H 7.216910 5.063783 6.581791 5.791274 3.953845 36 H 6.079822 5.049446 6.041217 4.302916 2.632227 37 H 6.804241 6.131477 7.113588 4.415714 2.319775 38 H 6.619943 5.462636 6.598096 4.530825 2.454681 39 H 8.093832 6.599917 8.002925 5.876655 3.610017 40 H 1.078415 4.628356 2.391015 3.518170 5.316674 41 H 1.077934 5.368171 3.591471 2.279858 4.555010 42 H 1.079897 4.906273 2.926792 3.093755 5.006192 21 22 23 24 25 21 H 0.000000 22 H 4.479894 0.000000 23 H 3.992617 1.748217 0.000000 24 H 3.568668 1.744369 1.763087 0.000000 25 H 3.954000 3.033840 4.229324 3.400451 0.000000 26 H 2.757057 3.613719 4.259113 3.065015 1.751113 27 H 3.114033 4.239382 4.916598 4.252234 1.750039 28 H 4.782379 2.869421 3.576371 4.145947 3.069631 29 H 4.181748 4.121284 4.314296 4.904007 3.670919 30 H 4.422939 3.341684 3.115129 4.251583 4.267638 31 H 4.191221 7.064468 6.994252 7.042264 5.447682 32 H 3.666400 5.561828 5.779644 5.780159 3.845445 33 H 3.032127 6.193526 6.262272 5.916131 4.282075 34 H 4.195632 8.032495 7.308267 7.541789 7.241635 35 H 3.011354 7.340149 6.656235 6.542601 6.469768 36 H 3.547978 7.357871 6.337073 6.652292 7.149180 37 H 4.674539 6.878989 5.983831 6.890364 6.974250 38 H 4.264563 5.362574 4.619816 5.678171 5.744914 39 H 4.799915 6.539227 6.077406 6.858723 6.146478 40 H 6.599173 6.802820 5.143409 5.876906 8.972911 41 H 6.781646 7.441342 5.695617 6.718557 9.457488 42 H 6.476043 7.774000 6.098016 6.684319 9.500499 26 27 28 29 30 26 H 0.000000 27 H 1.754670 0.000000 28 H 4.244551 3.587077 0.000000 29 H 4.393489 3.294848 1.747882 0.000000 30 H 4.904784 4.378938 1.748536 1.756178 0.000000 31 H 5.202151 3.841445 5.395879 3.815568 5.222305 32 H 3.973348 2.424908 3.794583 2.422697 3.995058 33 H 3.686783 2.559942 5.127450 3.927226 5.214487 34 H 6.459333 5.769055 7.033101 5.497004 6.175281 35 H 5.347185 5.048613 6.901626 5.633597 6.227480 36 H 6.208452 5.946201 6.901856 5.619516 5.820219 37 H 6.758435 5.991554 5.510079 4.048769 4.160716 38 H 5.846035 5.108053 3.863543 2.613962 2.418051 39 H 6.262789 5.123657 4.569049 2.898625 3.619248 40 H 8.255840 9.147458 8.406478 8.514022 7.210210 41 H 8.808255 9.404856 8.482462 8.312280 7.031685 42 H 8.556876 9.357705 9.086523 8.869164 7.795631 31 32 33 34 35 31 H 0.000000 32 H 1.748349 0.000000 33 H 1.749376 1.757451 0.000000 34 H 3.001682 4.242154 3.580879 0.000000 35 H 3.455473 4.275404 3.104672 1.752190 0.000000 36 H 4.201862 4.920701 4.292853 1.751503 1.754736 37 H 3.904453 4.275581 4.774809 3.046262 4.079764 38 H 4.123282 3.734857 4.675059 4.264419 4.822681 39 H 2.938634 3.063107 4.068812 3.590970 4.574801 40 H 9.998078 9.527458 9.446749 8.629422 7.967553 41 H 9.592383 9.330260 9.338574 7.951163 7.617382 42 H 9.675743 9.510187 9.196499 7.847059 7.199965 36 37 38 39 40 36 H 0.000000 37 H 2.990282 0.000000 38 H 4.030296 1.759441 0.000000 39 H 4.102523 1.743618 1.744436 0.000000 40 H 6.951062 7.586758 7.198053 8.752945 0.000000 41 H 6.295968 6.661236 6.532432 8.026335 1.757051 42 H 6.101890 7.235495 7.258958 8.610886 1.772255 41 42 41 H 0.000000 42 H 1.771056 0.000000 Interatomic angles: C1-C2-N3=121.2995 C2-N3-C4=119.3986 N3-C4-C5=121.6502 C2-C1-C6=121.1634 C1-C6-C7=120.307 C6-C7-Si8=112.1498 C7-Si8-C9=112.5369 C7-Si8-C10=106.7084 C9-Si8-C10=107.7996 C7-Si8-C11=112.2897 C9-Si8-C11=106.3366 C10-Si8-C11=111.1427 C6-C7-Si12=116.3807 Si8-C7-Si12=111.8659 C7-Si12-C13=109.1186 C7-Si12-C14=107.3059 C13-Si12-C14=108.0542 C7-Si12-C15=113.3762 C13-Si12-C15=109.9279 C14-Si12-C15=108.8959 C2-N3-C16=120.183 C4-N3-C16=120.3652 C2-C1-H17=118.6478 C6-C1-H17=120.1809 C1-C2-H18=121.961 N3-C2-H18=116.7382 N3-C4-H19=116.7911 C5-C4-H19=121.5587 C4-C5-H20=117.9579 C6-C7-H21=107.0007 Si8-C7-H21=101.8126 Si12-C7-H21=106.2495 Si8-C9-H22=107.4023 Si8-C9-H23=113.5007 H22-C9-H23=106.9552 Si8-C9-H24=113.4752 H22-C9-H24=106.6028 H23-C9-H24=108.4745 Si8-C10-H25=109.5196 Si8-C10-H26=111.3915 H25-C10-H26=107.0961 Si8-C10-H27=113.5762 H25-C10-H27=107.284 H26-C10-H27=107.6915 Si8-C11-H28=108.3794 Si8-C11-H29=114.2968 H28-C11-H29=107.0805 Si8-C11-H30=111.8804 H28-C11-H30=106.9276 H29-C11-H30=107.9243 Si12-C13-H31=108.5721 Si12-C13-H32=113.9132 H31-C13-H32=107.0608 Si12-C13-H33=112.0007 H31-C13-H33=107.0009 H32-C13-H33=107.9619 Si12-C14-H34=110.3018 Si12-C14-H35=111.1556 H34-C14-H35=107.2296 Si12-C14-H36=113.1898 H34-C14-H36=107.189 H35-C14-H36=107.508 Si12-C15-H37=111.205 Si12-C15-H38=114.5515 H37-C15-H38=108.1154 Si12-C15-H39=109.2649 H37-C15-H39=106.4909 H38-C15-H39=106.8234 N3-C16-H40=108.9382 N3-C16-H41=108.8421 H40-C16-H41=109.1405 N3-C16-H42=109.1699 H40-C16-H42=110.3961 H41-C16-H42=110.3214 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.774288 0.834990 -1.003674 2 6 0 -3.114526 0.791358 -0.776424 3 7 0 -3.655705 -0.129122 0.046287 4 6 0 -2.857373 -1.022207 0.651717 5 6 0 -1.506309 -1.025393 0.453916 6 6 0 -0.903023 -0.093947 -0.403735 7 6 0 0.583477 0.008041 -0.621447 8 14 0 1.333755 1.665490 0.137301 9 6 0 0.042003 3.031290 0.311013 10 6 0 2.646335 2.265722 -1.067513 11 6 0 2.057942 1.400758 1.853199 12 14 0 1.632851 -1.546473 -0.137541 13 6 0 3.435394 -1.232713 -0.572864 14 6 0 1.019453 -2.987448 -1.189783 15 6 0 1.482516 -2.015075 1.691953 16 6 0 -5.137428 -0.190348 0.234519 17 1 0 -1.391154 1.581573 -1.663218 18 1 0 -3.788562 1.484629 -1.232118 19 1 0 -3.330041 -1.731162 1.297595 20 1 0 -0.927605 -1.755472 0.970643 21 1 0 0.739945 0.161444 -1.692920 22 1 0 0.523603 3.874250 0.804624 23 1 0 -0.808033 2.747987 0.925199 24 1 0 -0.328967 3.399812 -0.641356 25 1 0 3.065184 3.204940 -0.710822 26 1 0 2.223607 2.457322 -2.052169 27 1 0 3.470659 1.571947 -1.192030 28 1 0 2.514992 2.333217 2.180549 29 1 0 2.825384 0.636065 1.900504 30 1 0 1.291126 1.150878 2.582547 31 1 0 3.993831 -2.155318 -0.423601 32 1 0 3.909436 -0.471161 0.038156 33 1 0 3.559540 -0.951096 -1.615891 34 1 0 1.603016 -3.882375 -0.981607 35 1 0 1.126712 -2.772373 -2.250938 36 1 0 -0.024316 -3.235267 -1.009987 37 1 0 0.890620 -2.919583 1.819327 38 1 0 1.056265 -1.241574 2.321801 39 1 0 2.471322 -2.234698 2.088616 40 1 0 -5.528176 0.814323 0.265008 41 1 0 -5.349450 -0.680606 1.170807 42 1 0 -5.576521 -0.740245 -0.584620 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5691648 0.3042614 0.2361699 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1426.2911792322 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.66782952 A.U. after 11 cycles Convg = 0.3361D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000517652 -0.009295891 -0.000000592 2 6 -0.000227526 0.000278456 -0.000036153 3 7 0.001264547 -0.001572435 0.000022268 4 6 -0.000217280 0.000337059 0.000012483 5 6 -0.000081590 0.000243524 -0.000285829 6 6 -0.000034784 0.010234303 0.000165679 7 6 0.002849052 0.005711807 0.000455836 8 14 -0.000088917 0.000000815 0.000051426 9 6 0.000004304 0.000050871 -0.000035874 10 6 0.000028847 0.000020621 -0.000014704 11 6 -0.000035143 0.000009385 -0.000003511 12 14 -0.002257500 -0.006553169 -0.000099015 13 6 0.000102426 0.000022742 0.000034270 14 6 0.000071980 0.000051387 0.000052059 15 6 -0.000033662 0.000097272 -0.000004256 16 6 -0.000854833 0.000996386 -0.000023159 17 1 -0.000000902 -0.000072662 -0.000015534 18 1 -0.000080683 -0.000113744 0.000184815 19 1 -0.000070014 -0.000108410 -0.000134892 20 1 -0.000022710 -0.000092610 0.000045121 21 1 0.000043613 -0.000030401 -0.000073879 22 1 -0.000018093 -0.000005298 -0.000026883 23 1 -0.000030187 0.000047923 -0.000053869 24 1 0.000007806 -0.000000056 0.000006315 25 1 0.000011987 0.000003620 -0.000009668 26 1 -0.000010604 0.000012075 0.000013295 27 1 -0.000024682 0.000002512 0.000026365 28 1 -0.000020775 0.000006208 0.000026469 29 1 0.000040651 -0.000023303 -0.000015668 30 1 -0.000003813 -0.000003665 -0.000005081 31 1 -0.000011173 -0.000034147 -0.000020672 32 1 0.000008223 0.000031881 -0.000017848 33 1 0.000029343 0.000004199 0.000044535 34 1 0.000021884 -0.000008970 0.000014217 35 1 0.000021755 0.000007303 -0.000045618 36 1 -0.000061573 0.000007318 0.000000824 37 1 -0.000023535 -0.000071056 -0.000064152 38 1 -0.000011219 -0.000114828 -0.000069091 39 1 0.000142255 0.000103724 -0.000045460 40 1 -0.000323635 -0.000045686 -0.000022827 41 1 0.000225060 -0.000348968 0.000059614 42 1 0.000188752 0.000213905 -0.000091354 ------------------------------------------------------------------- Cartesian Forces: Max 0.010234303 RMS 0.001510047 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000270( 1) 3 N 2 -0.000125( 2) 1 -0.000454( 42) 4 C 3 -0.000164( 3) 2 -0.001669( 43) 1 0.001035( 82) 0 5 C 4 0.000236( 4) 3 -0.000233( 44) 2 0.000346( 83) 0 6 C 1 0.000323( 5) 2 -0.000145( 45) 3 -0.000339( 84) 0 7 C 6 -0.000157( 6) 1 -0.000096( 46) 2 -0.000125( 85) 0 8 Si 7 0.000171( 7) 6 0.000497( 47) 1 -0.000131( 86) 0 9 C 8 -0.000010( 8) 7 0.000612( 48) 6 -0.000047( 87) 0 10 C 8 -0.000024( 9) 7 0.000123( 49) 6 0.000051( 88) 0 11 C 8 -0.000022( 10) 7 0.000041( 50) 6 -0.000011( 89) 0 12 Si 7 0.000012( 11) 6 -0.000282( 51) 1 0.022156( 90) 0 13 C 12 -0.000058( 12) 7 0.000325( 52) 6 0.000141( 91) 0 14 C 12 -0.000037( 13) 7 0.000057( 53) 6 -0.000131( 92) 0 15 C 12 0.000021( 14) 7 0.000356( 54) 6 -0.000129( 93) 0 16 C 3 -0.000094( 15) 2 -0.002229( 55) 1 -0.001738( 94) 0 17 H 1 0.000008( 16) 2 0.000027( 56) 3 -0.000129( 95) 0 18 H 2 0.000166( 17) 1 0.000231( 57) 6 0.000196( 96) 0 19 H 4 -0.000134( 18) 3 0.000148( 58) 2 0.000194( 97) 0 20 H 5 -0.000041( 19) 4 -0.000061( 59) 3 0.000165( 98) 0 21 H 7 0.000013( 20) 6 0.000148( 60) 1 -0.000109( 99) 0 22 H 9 0.000011( 21) 8 -0.000027( 61) 7 0.000055( 100) 0 23 H 9 -0.000052( 22) 8 0.000054( 62) 7 0.000099( 101) 0 24 H 9 -0.000005( 23) 8 0.000004( 63) 7 0.000016( 102) 0 25 H 10 0.000001( 24) 8 0.000000( 64) 7 0.000031( 103) 0 26 H 10 0.000003( 25) 8 -0.000019( 65) 7 0.000035( 104) 0 27 H 10 -0.000034( 26) 8 0.000012( 66) 7 0.000022( 105) 0 28 H 11 0.000004( 27) 8 -0.000039( 67) 7 0.000055( 106) 0 29 H 11 0.000045( 28) 8 -0.000003( 68) 7 -0.000037( 107) 0 30 H 11 -0.000007( 29) 8 -0.000003( 69) 7 0.000002( 108) 0 31 H 13 0.000013( 30) 12 0.000037( 70) 7 0.000069( 109) 0 32 H 13 0.000035( 31) 12 0.000008( 71) 7 0.000026( 110) 0 33 H 13 -0.000038( 32) 12 -0.000076( 72) 7 -0.000018( 111) 0 34 H 14 0.000014( 33) 12 0.000026( 73) 7 0.000039( 112) 0 35 H 14 -0.000008( 34) 12 -0.000024( 74) 7 0.000094( 113) 0 36 H 14 -0.000010( 35) 12 -0.000036( 75) 7 0.000111( 114) 0 37 H 15 -0.000018( 36) 12 -0.000152( 76) 7 0.000120( 115) 0 38 H 15 -0.000127( 37) 12 -0.000090( 77) 7 -0.000017( 116) 0 39 H 15 0.000135( 38) 12 0.000250( 78) 7 0.000012( 117) 0 40 H 16 0.000211( 39) 3 -0.000180( 79) 2 0.000452( 118) 0 41 H 16 0.000088( 40) 3 0.000087( 80) 2 -0.000787( 119) 0 42 H 16 -0.000252( 41) 3 -0.000044( 81) 2 0.000309( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.022155828 RMS 0.002053882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 14 out of a maximum of 130 on scan point 9 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 13 14 Eigenvalues --- 0.00008 0.00191 0.00221 0.00558 0.00619 Eigenvalues --- 0.00753 0.01120 0.02297 0.03596 0.04093 Eigenvalues --- 0.05130 0.06649 0.07592 0.07718 0.07806 Eigenvalues --- 0.07980 0.08026 0.08168 0.08272 0.08299 Eigenvalues --- 0.08401 0.08682 0.09214 0.09301 0.09544 Eigenvalues --- 0.09832 0.10607 0.13061 0.13231 0.15885 Eigenvalues --- 0.16854 0.17695 0.17831 0.18321 0.18588 Eigenvalues --- 0.18699 0.19332 0.19610 0.19881 0.20079 Eigenvalues --- 0.20555 0.20880 0.21273 0.21793 0.22216 Eigenvalues --- 0.23085 0.24330 0.26346 0.27649 0.28291 Eigenvalues --- 0.29936 0.30120 0.30233 0.30636 0.31115 Eigenvalues --- 0.31471 0.31639 0.31745 0.32340 0.32480 Eigenvalues --- 0.32696 0.32957 0.33132 0.33599 0.33756 Eigenvalues --- 0.33796 0.34124 0.34221 0.34563 0.35098 Eigenvalues --- 0.35138 0.35756 0.36185 0.36404 0.37624 Eigenvalues --- 0.37884 0.38335 0.38352 0.38380 0.38405 Eigenvalues --- 0.38443 0.38502 0.38524 0.38560 0.38587 Eigenvalues --- 0.38616 0.38758 0.38987 0.39199 0.39289 Eigenvalues --- 0.39465 0.39557 0.39877 0.40074 0.40580 Eigenvalues --- 0.40761 0.41155 0.41245 0.41316 0.41555 Eigenvalues --- 0.41621 0.43938 0.44745 0.46604 0.47271 Eigenvalues --- 0.49069 0.49713 0.50373 0.51851 0.56243 Eigenvalues --- 0.58183 0.60402 0.61852 0.76030 0.84094 Eigenvalues --- 0.96110 2.12053 3.47140 24.160201000.00000 RFO step: Lambda=-8.33468673D-05. Quartic linear search produced a step of -0.03198. Maximum step size ( 0.283) exceeded in Quadratic search. -- Step size scaled by 0.662 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57016 -0.00027 0.00003 -0.00174 -0.00170 2.56845 r2 2.54729 -0.00012 -0.00005 0.00236 0.00231 2.54960 r3 2.53638 -0.00016 0.00004 -0.00230 -0.00226 2.53412 r4 2.58036 0.00024 -0.00003 0.00172 0.00169 2.58206 r5 2.66039 0.00032 -0.00004 0.00212 0.00209 2.66248 r6 2.84558 -0.00016 0.00001 -0.00064 -0.00063 2.84495 r7 3.72509 0.00017 0.00000 0.00096 0.00096 3.72605 r8 3.56764 -0.00001 0.00000 -0.00027 -0.00027 3.56736 r9 3.55285 -0.00002 0.00000 -0.00019 -0.00019 3.55266 r10 3.55491 -0.00002 -0.00001 0.00014 0.00014 3.55505 r11 3.66035 0.00001 0.00001 -0.00029 -0.00028 3.66007 r12 3.55405 -0.00006 -0.00001 -0.00012 -0.00012 3.55393 r13 3.56547 -0.00004 0.00000 -0.00002 -0.00002 3.56545 r14 3.58014 0.00002 0.00001 0.00005 0.00006 3.58020 r15 2.82492 -0.00009 0.00000 -0.00019 -0.00019 2.82474 r16 2.01695 0.00001 0.00000 0.00010 0.00010 2.01705 r17 2.01998 0.00017 -0.00001 0.00053 0.00052 2.02050 r18 2.02050 -0.00013 0.00001 -0.00055 -0.00053 2.01996 r19 2.01318 -0.00004 0.00000 -0.00016 -0.00016 2.01301 r20 2.06670 0.00001 0.00001 0.00017 0.00017 2.06687 r21 2.05813 0.00001 0.00000 0.00002 0.00002 2.05815 r22 2.05281 -0.00005 0.00000 0.00009 0.00009 2.05289 r23 2.05314 -0.00001 0.00000 -0.00019 -0.00019 2.05296 r24 2.05693 0.00000 0.00000 -0.00002 -0.00002 2.05691 r25 2.05708 0.00000 0.00000 0.00001 0.00001 2.05709 r26 2.04958 -0.00003 -0.00001 0.00009 0.00008 2.04966 r27 2.05757 0.00000 0.00000 0.00007 0.00007 2.05764 r28 2.04925 0.00005 0.00001 -0.00004 -0.00003 2.04922 r29 2.05485 -0.00001 0.00000 -0.00009 -0.00009 2.05476 r30 2.05740 0.00001 0.00000 0.00002 0.00002 2.05742 r31 2.05105 0.00003 0.00001 0.00003 0.00004 2.05108 r32 2.05505 -0.00004 -0.00001 -0.00002 -0.00003 2.05502 r33 2.05692 0.00001 0.00000 0.00003 0.00003 2.05695 r34 2.05608 -0.00001 0.00000 0.00000 0.00000 2.05608 r35 2.05554 -0.00001 0.00000 -0.00008 -0.00008 2.05547 r36 2.05685 -0.00002 0.00000 -0.00001 -0.00001 2.05684 r37 2.04990 -0.00013 -0.00001 -0.00026 -0.00027 2.04963 r38 2.05565 0.00014 0.00001 0.00030 0.00031 2.05596 r39 2.03791 0.00021 -0.00002 0.00090 0.00088 2.03879 r40 2.03700 0.00009 0.00002 -0.00061 -0.00059 2.03641 r41 2.04071 -0.00025 -0.00001 -0.00026 -0.00026 2.04045 a1 2.11708 -0.00045 0.00000 -0.00015 -0.00016 2.11692 a2 2.08390 -0.00167 0.00000 0.00000 0.00001 2.08390 a3 2.12320 -0.00023 0.00000 0.00013 0.00013 2.12333 a4 2.11470 -0.00014 0.00001 -0.00007 -0.00006 2.11464 a5 2.09975 -0.00010 -0.00001 -0.00125 -0.00126 2.09849 a6 1.95738 0.00050 0.00005 0.00094 0.00099 1.95837 a7 1.96414 0.00061 0.00004 0.00145 0.00149 1.96563 a8 1.86241 0.00012 0.00005 -0.00066 -0.00061 1.86180 a9 1.95982 0.00004 -0.00003 0.00089 0.00086 1.96068 a10 2.03123 -0.00028 -0.00005 -0.00003 -0.00008 2.03115 a11 1.90448 0.00033 0.00005 0.00013 0.00018 1.90466 a12 1.87284 0.00006 -0.00003 0.00039 0.00035 1.87320 a13 1.97879 0.00036 0.00005 0.00137 0.00142 1.98021 a14 2.09759 -0.00223 0.00019 -0.00921 -0.00902 2.08857 a15 2.07079 0.00003 -0.00001 0.00073 0.00072 2.07151 a16 2.12862 0.00023 -0.00002 0.00161 0.00158 2.13020 a17 2.03839 0.00015 -0.00003 0.00141 0.00138 2.03976 a18 2.05875 -0.00006 0.00000 -0.00069 -0.00069 2.05807 a19 1.86752 0.00015 0.00000 0.00051 0.00050 1.86802 a20 1.87452 -0.00003 -0.00002 -0.00044 -0.00045 1.87407 a21 1.98096 0.00005 0.00002 -0.00101 -0.00099 1.97997 a22 1.98052 0.00000 -0.00001 0.00146 0.00146 1.98197 a23 1.91148 0.00000 -0.00004 0.00031 0.00027 1.91175 a24 1.94415 -0.00002 0.00001 0.00023 0.00024 1.94438 a25 1.98228 0.00001 0.00002 -0.00066 -0.00064 1.98164 a26 1.89158 -0.00004 0.00000 -0.00103 -0.00103 1.89055 a27 1.99486 0.00000 -0.00001 0.00096 0.00095 1.99581 a28 1.95268 0.00000 0.00000 0.00009 0.00009 1.95278 a29 1.89494 0.00004 -0.00001 0.00025 0.00024 1.89518 a30 1.98816 0.00001 -0.00002 0.00074 0.00072 1.98888 a31 1.95478 -0.00008 0.00002 -0.00089 -0.00087 1.95391 a32 1.92513 0.00003 0.00001 0.00030 0.00032 1.92544 a33 1.94003 -0.00002 -0.00002 -0.00075 -0.00077 1.93926 a34 1.97553 -0.00004 0.00001 0.00040 0.00041 1.97594 a35 1.94089 -0.00015 -0.00001 -0.00189 -0.00190 1.93899 a36 1.99930 -0.00009 -0.00001 -0.00085 -0.00087 1.99843 a37 1.90703 0.00025 0.00003 0.00259 0.00261 1.90965 a38 1.90133 -0.00018 -0.00003 0.00174 0.00170 1.90304 a39 1.89965 0.00009 0.00004 -0.00078 -0.00074 1.89891 a40 1.90537 -0.00004 -0.00001 -0.00102 -0.00103 1.90435 d1 -0.00217 0.00104 0.00001 -0.00021 -0.00020 -0.00236 d2 -0.00236 0.00035 -0.00002 0.00016 0.00014 -0.00222 d3 0.01754 -0.00034 0.00001 -0.00039 -0.00038 0.01716 d4 3.18751 -0.00012 0.00001 0.00138 0.00139 3.18889 d6 5.87227 -0.00005 -0.00023 0.00864 0.00841 5.88068 d7 3.81205 0.00005 -0.00021 0.00701 0.00679 3.81885 d8 1.68260 -0.00001 -0.00022 0.00794 0.00772 1.69032 d10 3.09116 0.00014 0.00007 -0.00073 -0.00065 3.09051 d11 1.05184 -0.00013 0.00006 -0.00003 0.00002 1.05187 d12 5.23576 -0.00013 0.00006 0.00046 0.00051 5.23627 d13 3.18556 -0.00174 -0.00027 -0.00972 -0.00999 3.17557 d14 3.14139 -0.00013 -0.00001 -0.00153 -0.00155 3.13984 d15 3.15142 0.00020 0.00002 0.00028 0.00029 3.15172 d16 3.13828 0.00019 -0.00001 0.00022 0.00020 3.13849 d17 3.13270 0.00016 0.00001 0.00086 0.00088 3.13358 d18 5.47287 -0.00011 -0.00010 -0.00175 -0.00185 5.47102 d19 3.06702 0.00006 0.00000 0.00100 0.00101 3.06802 d20 1.00745 0.00010 0.00000 0.00181 0.00180 1.00925 d21 5.11872 0.00002 -0.00002 0.00152 0.00150 5.12021 d22 3.10263 0.00003 -0.00025 0.00366 0.00342 3.10604 d23 1.03818 0.00004 -0.00023 0.00317 0.00294 1.04112 d24 5.19545 0.00002 -0.00027 0.00342 0.00315 5.19860 d25 3.07225 0.00006 0.00012 -0.00561 -0.00549 3.06676 d26 0.98985 -0.00004 0.00012 -0.00569 -0.00557 0.98428 d27 5.12563 0.00000 0.00012 -0.00651 -0.00639 5.11924 d28 3.27307 0.00007 0.00029 0.00180 0.00210 3.27517 d29 1.19299 0.00003 0.00031 0.00085 0.00116 1.19415 d30 5.33138 -0.00002 0.00030 0.00096 0.00126 5.33264 d31 3.10631 0.00004 0.00029 0.01454 0.01483 3.12114 d32 1.03280 0.00009 0.00029 0.01496 0.01525 1.04805 d33 5.20218 0.00011 0.00032 0.01552 0.01583 5.21802 d34 1.87709 0.00012 -0.00040 -0.00334 -0.00374 1.87335 d35 -0.26878 -0.00002 -0.00041 -0.00239 -0.00280 -0.27158 d36 3.92379 0.00001 -0.00042 -0.00347 -0.00389 3.91991 d37 -0.67835 0.00045 0.00526 -0.16283 -0.15756 -0.83591 d38 3.52954 -0.00079 0.00521 -0.16586 -0.16065 3.36889 d39 1.42690 0.00031 0.00511 -0.15923 -0.15412 1.27278 d5 7.40720 -0.00013 -0.00009 -0.00142 -0.00150 7.40570 d9 3.40339 0.02216 0.00000 0.00000 0.00000 3.40339 Item Value Threshold Converged? Maximum Force 0.002229 0.002500 YES RMS Force 0.000359 0.001667 YES Maximum Displacement 0.160650 0.010000 NO RMS Displacement 0.025117 0.006667 NO Predicted change in Energy=-4.018327D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.359166( 1) 3 3 N 2 1.349191( 2) 1 121.291( 42) 4 4 C 3 1.340997( 3) 2 119.399( 43) 1 -0.136( 82) 0 5 5 C 4 1.366367( 4) 3 121.658( 44) 2 -0.127( 83) 0 6 6 C 1 1.408923( 5) 2 121.160( 45) 3 0.983( 84) 0 7 7 C 6 1.505482( 6) 1 120.235( 46) 2 182.710( 85) 0 8 8 Si 7 1.971740( 7) 6 112.206( 47) 1 424.315( 86) 0 9 9 C 8 1.887768( 8) 7 112.622( 48) 6 336.938( 87) 0 10 10 C 8 1.879984( 9) 7 106.673( 49) 6 218.804( 88) 0 11 11 C 8 1.881253( 10) 7 112.339( 50) 6 96.848( 89) 0 12 12 Si 7 1.936824( 11) 6 116.376( 51) 1 195.000( 90) 0 13 13 C 12 1.880656( 12) 7 109.129( 52) 6 177.073( 91) 0 14 14 C 12 1.886755( 13) 7 107.326( 53) 6 60.267( 92) 0 15 15 C 12 1.894559( 14) 7 113.457( 54) 6 300.016( 93) 0 16 16 C 3 1.494786( 15) 2 119.666( 55) 1 181.947( 94) 0 17 17 H 1 1.067376( 16) 2 118.689( 56) 3 179.900( 95) 0 18 18 H 2 1.069201( 17) 1 122.052( 57) 6 180.580( 96) 0 19 19 H 4 1.068918( 18) 3 116.870( 58) 2 179.822( 97) 0 20 20 H 5 1.065242( 19) 4 117.919( 59) 3 179.541( 98) 0 21 21 H 7 1.093741( 20) 6 107.030( 60) 1 313.466( 99) 0 22 22 H 9 1.089124( 21) 8 107.376( 61) 7 175.785(100) 0 23 23 H 9 1.086345( 22) 8 113.444( 62) 7 57.826(101) 0 24 24 H 9 1.086379( 23) 8 113.559( 63) 7 293.367(102) 0 25 25 H 10 1.088471( 24) 8 109.535( 64) 7 177.963(103) 0 26 26 H 10 1.088564( 25) 8 111.405( 65) 7 59.652(104) 0 27 27 H 10 1.084635( 26) 8 113.540( 66) 7 297.858(105) 0 28 28 H 11 1.088858( 27) 8 108.321( 67) 7 175.712(106) 0 29 29 H 11 1.084399( 28) 8 114.351( 68) 7 56.395(107) 0 30 30 H 11 1.087331( 29) 8 111.886( 69) 7 293.311(108) 0 31 31 H 13 1.088741( 30) 12 108.586( 70) 7 187.653(109) 0 32 32 H 13 1.085386( 31) 12 113.955( 71) 7 68.420(110) 0 33 33 H 13 1.087471( 32) 12 111.951( 72) 7 305.538(111) 0 34 34 H 14 1.088492( 33) 12 110.320( 73) 7 178.828(112) 0 35 35 H 14 1.088032( 34) 12 111.111( 74) 7 60.049(113) 0 36 36 H 14 1.087707( 35) 12 113.213( 75) 7 298.970(114) 0 37 37 H 15 1.088433( 36) 12 111.096( 76) 7 107.335(115) 0 38 38 H 15 1.084616( 37) 12 114.502( 77) 7 -15.560(116) 0 39 39 H 15 1.087967( 38) 12 109.415( 78) 7 224.594(117) 0 40 40 H 16 1.078883( 39) 3 109.036( 79) 2 -47.894(118) 0 41 41 H 16 1.077624( 40) 3 108.800( 80) 2 193.023(119) 0 42 42 H 16 1.079759( 41) 3 109.111( 81) 2 72.925(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.359166 3 7 0 1.152944 0.000000 2.059906 4 6 0 2.322263 -0.002763 1.403433 5 6 0 2.378215 -0.008176 0.038223 6 6 0 1.205473 -0.020689 -0.729019 7 6 0 1.182977 0.041206 -2.233060 8 14 0 0.449855 1.746598 -2.897837 9 6 0 -0.664455 2.599376 -1.635003 10 6 0 -0.596746 1.333254 -4.403863 11 6 0 1.798718 2.984764 -3.329839 12 14 0 2.825865 -0.440411 -3.138737 13 6 0 2.545508 -0.379936 -4.997395 14 6 0 3.225874 -2.222880 -2.666890 15 6 0 4.295368 0.660163 -2.671137 16 6 0 1.110957 -0.044123 3.553450 17 1 0 -0.936343 -0.001641 -0.512396 18 1 0 -0.906201 0.006374 1.926572 19 1 0 3.210316 0.000310 1.998360 20 1 0 3.339082 -0.002588 -0.421606 21 1 0 0.427893 -0.673889 -2.571821 22 1 0 -0.958525 3.559545 -2.056653 23 1 0 -0.168354 2.806439 -0.690992 24 1 0 -1.582667 2.056372 -1.429448 25 1 0 -1.055529 2.242146 -4.788832 26 1 0 -1.404809 0.649280 -4.150509 27 1 0 -0.031140 0.888983 -5.215741 28 1 0 1.328015 3.867792 -3.759155 29 1 0 2.520923 2.624634 -4.054165 30 1 0 2.344134 3.313862 -2.448644 31 1 0 3.426975 -0.781463 -5.494537 32 1 0 2.388014 0.620808 -5.386973 33 1 0 1.701687 -0.994846 -5.301446 34 1 0 4.134301 -2.551839 -3.168247 35 1 0 2.427927 -2.897217 -2.970805 36 1 0 3.380250 -2.359320 -1.598873 37 1 0 4.999360 0.124968 -2.036592 38 1 0 4.024450 1.583947 -2.171519 39 1 0 4.840454 0.937232 -3.571019 40 1 0 0.404267 0.690217 3.907460 41 1 0 2.090493 0.192089 3.935532 42 1 0 0.818832 -1.034309 3.869793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359166 0.000000 3 N 2.360613 1.349191 0.000000 4 C 2.713400 2.322687 1.340997 0.000000 5 C 2.378536 2.720453 2.364013 1.366367 0.000000 6 C 1.408923 2.411247 2.789497 2.407259 1.401478 7 C 2.527388 3.782225 4.293270 3.811036 2.567053 8 Si 3.413274 4.623317 5.303222 5.006706 3.926609 9 C 3.141893 4.020361 4.869502 4.992365 4.342448 10 C 4.639793 5.945265 6.827832 6.635529 5.511983 11 C 4.819962 5.842172 6.194772 5.621680 4.542835 12 Si 4.246309 5.330160 5.478916 4.590911 3.237328 13 C 5.621203 6.857830 7.203409 6.415817 5.052094 14 C 4.739172 5.617525 5.619683 4.723659 3.597371 15 C 5.101076 5.927002 5.717816 4.575449 3.385674 16 C 3.723330 2.459889 1.494786 2.468106 3.736851 17 H 1.067376 2.092722 3.313889 3.780068 3.359988 18 H 2.129066 1.069201 2.063466 3.270586 3.788596 19 H 3.781477 3.273331 2.058293 1.068918 2.129460 20 H 3.365595 3.784260 3.307130 2.089183 1.065242 21 H 2.692858 4.011219 4.736320 4.454401 3.325547 22 H 4.221250 5.025630 5.837356 5.951958 5.315165 23 H 2.895153 3.479597 4.146007 4.299001 3.865078 24 H 2.962570 3.809182 4.887517 5.245353 4.701596 25 H 5.392056 6.628668 7.537227 7.402246 6.336798 26 H 4.429648 5.722900 6.747809 6.720305 5.682341 27 H 5.291050 6.634807 7.424782 7.081467 5.849276 28 H 5.554699 6.551385 6.989416 6.528556 5.526855 29 H 5.447936 6.522876 6.792785 6.060367 4.868233 30 H 4.740518 5.565615 5.720808 5.083206 4.149893 31 H 6.522636 7.702473 7.927895 7.029136 5.684128 32 H 5.925157 7.183203 7.574088 6.819295 5.461545 33 H 5.656040 6.946165 7.448513 6.806228 5.472045 34 H 5.800183 6.640919 6.537122 5.539091 4.453708 35 H 4.807742 5.747812 5.943695 5.246236 4.171724 36 H 4.421411 5.073705 4.890189 3.960624 3.035134 37 H 5.399715 6.044865 5.620661 4.360841 3.345592 38 H 4.839481 5.583084 5.353447 4.265603 3.182437 39 H 6.087739 6.972454 6.795841 5.654206 4.470240 40 H 3.988492 2.670886 2.109590 3.229409 4.399456 41 H 4.460434 3.323359 2.105675 2.550139 3.913043 42 H 4.088469 2.836111 2.111188 3.067136 4.262106 6 7 8 9 10 6 C 0.000000 7 C 1.505482 0.000000 8 Si 2.897936 1.971740 0.000000 9 C 3.343976 3.211684 1.887768 0.000000 10 C 4.311105 3.090175 1.879984 3.045363 0.000000 11 C 4.018576 3.201031 1.881253 3.014666 3.101494 12 Si 2.934037 1.936824 3.238281 4.866606 4.057178 13 C 4.488183 3.110530 3.649939 5.521399 3.627818 14 C 3.561882 3.080214 4.849368 6.281210 5.502326 15 C 3.712524 3.203436 4.002462 5.425308 5.233371 16 C 4.283577 5.787588 6.727767 6.087711 8.254226 17 H 2.152827 2.730208 3.266223 2.845955 4.128048 18 H 3.392944 4.654935 5.304922 4.412133 6.475398 19 H 3.385031 4.692195 5.885780 5.913570 7.566962 20 H 2.155718 2.816394 4.187960 4.926546 5.756178 21 H 2.104096 1.093741 2.442443 3.575629 2.904288 22 H 4.389029 4.122604 2.444975 1.089124 3.255250 23 H 3.143485 3.442468 2.524997 1.086345 4.017362 24 H 3.546619 3.515035 2.526514 1.086379 3.215911 25 H 5.168620 4.048088 2.467308 3.197998 1.088471 26 H 4.355344 3.277651 2.492604 3.267839 1.088564 27 H 4.742086 3.330043 2.517844 4.018484 1.084635 28 H 4.931229 4.122227 2.452039 3.176607 3.247189 29 H 4.448003 3.432291 2.529300 3.999952 3.392611 30 H 3.920828 3.479230 2.499277 3.197516 4.049008 31 H 5.312627 4.043457 4.690115 6.562459 4.674605 32 H 4.848345 3.425670 3.349576 5.225857 3.222248 33 H 4.701308 3.279856 3.854858 5.653306 3.392418 34 H 4.575433 4.038412 5.667877 7.205132 6.245279 35 H 3.846350 3.275439 5.048080 6.446684 5.394366 36 H 3.309909 3.315528 5.208943 6.399188 6.108974 37 H 4.015537 3.822355 4.906060 6.193768 6.195186 38 H 3.549971 3.233853 3.651263 4.827502 5.138254 39 H 4.712500 3.996265 4.515042 6.067528 5.514853 40 H 4.758598 6.223632 6.886951 5.958687 8.396047 41 H 4.752533 6.236817 7.197439 6.664505 8.835667 42 H 4.725039 6.207588 7.326009 6.760665 8.721387 11 12 13 14 15 11 C 0.000000 12 Si 3.580974 0.000000 13 C 3.828792 1.880656 0.000000 14 C 5.440205 1.886755 3.048048 0.000000 15 C 3.474323 1.894559 3.091164 3.075024 0.000000 16 C 7.551612 6.919778 8.676847 6.921885 7.027232 17 H 4.933271 4.609164 5.690484 5.186501 5.698153 18 H 6.619460 6.307558 7.746280 6.568371 6.972997 19 H 6.268116 5.170281 7.037553 5.167917 4.839106 20 H 4.444639 2.799622 4.659400 3.159717 2.532610 21 H 3.979887 2.475111 3.233282 3.199547 4.092300 22 H 3.090917 5.611788 6.037030 7.163660 6.032198 23 H 3.296162 5.049637 6.005260 6.381144 5.334069 24 H 3.988379 5.347032 5.975590 6.554794 6.167859 25 H 3.290421 4.998414 4.459404 6.539840 5.968200 26 H 4.048527 4.484385 4.169113 5.647446 5.889030 27 H 3.361147 3.774084 2.880442 5.175758 5.024544 28 H 1.088858 4.603160 4.588978 6.472340 4.503094 29 H 1.084399 3.213331 3.149243 5.091157 2.986732 30 H 1.087331 3.847449 4.492308 5.610758 3.301354 31 H 4.639138 2.455085 1.088741 3.180207 3.286941 32 H 3.188630 2.524374 1.085386 4.023359 3.318933 33 H 4.442291 2.499697 1.087471 3.282088 4.047809 34 H 6.011243 2.484151 3.253800 1.088492 3.254231 35 H 5.926425 2.494485 3.233821 1.088032 4.028907 36 H 5.835813 2.522050 4.020536 1.087707 3.332336 37 H 4.482748 2.501692 3.878489 3.009140 1.088433 38 H 2.873652 2.543647 3.745622 3.921103 1.084616 39 H 3.674603 2.478576 3.006037 3.662052 1.087967 40 H 7.719322 7.536003 9.220986 7.724614 7.643266 41 H 7.789081 7.140456 8.962781 7.121315 6.980590 42 H 8.303483 7.314396 9.057408 7.066454 7.598770 16 17 18 19 20 16 C 0.000000 17 H 4.552401 0.000000 18 H 2.591951 2.439168 0.000000 19 H 2.612965 4.847544 4.117147 0.000000 20 H 4.557119 4.276389 4.851437 2.423391 0.000000 21 H 6.195332 2.560135 4.741108 5.392863 3.680909 22 H 6.981579 3.881658 5.337963 6.818396 5.816494 23 H 5.270449 2.916679 3.903386 5.149989 4.501701 24 H 6.041272 2.343957 3.990359 6.240989 5.429427 25 H 8.917082 4.830806 7.079380 8.324015 6.589697 26 H 8.133934 3.725457 6.131302 7.715512 6.069115 27 H 8.892344 4.871761 7.249646 7.958645 5.927649 28 H 8.296046 5.535455 7.227016 7.186755 5.492127 29 H 8.184502 5.603046 7.373579 6.632902 4.557100 30 H 6.987269 5.050064 6.375475 5.612998 4.012188 31 H 9.368762 6.668463 8.629598 7.536685 5.133128 32 H 9.055616 5.932983 8.044708 7.456832 5.093921 33 H 8.925359 5.557037 7.749049 7.520204 5.241992 34 H 7.785273 6.266458 7.609750 5.836184 3.830809 35 H 7.241579 5.074096 6.597845 5.805204 3.963269 36 H 6.087386 5.037069 6.033153 4.305441 2.634737 37 H 6.811523 6.129582 7.113113 4.415547 2.319693 38 H 6.626789 5.465917 6.602606 4.534161 2.459475 39 H 8.101251 6.603638 8.007124 5.878193 3.613334 40 H 1.078883 4.670228 2.471615 3.463314 5.275787 41 H 1.077624 5.383617 3.612559 2.245755 4.536686 42 H 1.079759 4.832248 2.799083 3.208098 5.082540 21 22 23 24 25 21 H 0.000000 22 H 4.484364 0.000000 23 H 4.000714 1.748304 0.000000 24 H 3.577946 1.744267 1.763008 0.000000 25 H 3.952081 3.034757 4.230578 3.405561 0.000000 26 H 2.757142 3.612900 4.260330 3.068504 1.751192 27 H 3.105414 4.239314 4.916179 4.255120 1.750050 28 H 4.779837 2.867367 3.574803 4.144978 3.063370 29 H 4.178321 4.119548 4.310011 4.904234 3.671109 30 H 4.425982 3.334903 3.107961 4.247330 4.264125 31 H 4.189073 7.063711 6.990957 7.048033 5.452804 32 H 3.666523 5.561163 5.776179 5.786982 3.852856 33 H 3.029260 6.192567 6.261238 5.923621 4.282889 34 H 4.197604 8.032531 7.304847 7.546043 7.248651 35 H 3.017037 7.348028 6.668577 6.557339 6.469370 36 H 3.536059 7.353060 6.332606 6.645117 7.143211 37 H 4.671504 6.876999 5.975466 6.886365 6.979896 38 H 4.265359 5.361551 4.611513 5.675704 5.752368 39 H 4.802582 6.542017 6.072614 6.862600 6.160234 40 H 6.621361 6.757284 5.094316 5.856353 8.953489 41 H 6.771986 7.519478 5.774248 6.763923 9.498142 42 H 6.463523 7.706183 6.043728 6.587978 9.445643 26 27 28 29 30 26 H 0.000000 27 H 1.754748 0.000000 28 H 4.240318 3.583608 0.000000 29 H 4.395756 3.297691 1.747999 0.000000 30 H 4.904173 4.379360 1.748364 1.756128 0.000000 31 H 5.215321 3.850542 5.388205 3.807505 5.217441 32 H 3.989380 2.439989 3.783688 2.410262 3.986006 33 H 3.698394 2.561025 5.115030 3.915034 5.207320 34 H 6.472538 5.777750 7.031079 5.493971 6.174867 35 H 5.353430 5.042030 6.899032 5.627891 6.233553 36 H 6.201557 5.938921 6.903289 5.621983 5.829292 37 H 6.764387 5.999720 5.518580 4.057287 4.170019 38 H 5.853789 5.118405 3.873925 2.624495 2.427523 39 H 6.278696 5.141971 4.578297 2.908776 3.624873 40 H 8.258650 9.135747 8.350286 8.462249 7.144695 41 H 8.821010 9.419808 8.561563 8.362882 7.111083 42 H 8.491425 9.325687 9.082439 8.892361 7.820217 31 32 33 34 35 31 H 0.000000 32 H 1.748534 0.000000 33 H 1.749124 1.757468 0.000000 34 H 3.007685 4.247111 3.590596 0.000000 35 H 3.441474 4.268016 3.094888 1.752137 0.000000 36 H 4.203334 4.920914 4.288171 1.751740 1.754551 37 H 3.905304 4.276686 4.773668 3.032206 4.076595 38 H 4.122449 3.734261 4.673525 4.255615 4.823751 39 H 2.941387 3.067943 4.071752 3.582527 4.569852 40 H 9.984996 9.504028 9.451279 8.630742 8.017194 41 H 9.573933 9.337099 9.321037 7.884793 7.573319 42 H 9.724044 9.533596 9.213719 7.926490 7.270034 36 37 38 39 40 36 H 0.000000 37 H 2.997466 0.000000 38 H 4.036368 1.759907 0.000000 39 H 4.109599 1.743413 1.744334 0.000000 40 H 6.962460 7.534330 7.131512 8.698759 0.000000 41 H 6.229189 6.643212 6.555420 8.029061 1.758488 42 H 6.182461 7.328446 7.323162 8.684820 1.774055 41 42 41 H 0.000000 42 H 1.767907 0.000000 Interatomic angles: C1-C2-N3=121.2905 C2-N3-C4=119.3989 N3-C4-C5=121.6576 C2-C1-C6=121.16 C1-C6-C7=120.2349 C6-C7-Si8=112.2064 C7-Si8-C9=112.6221 C7-Si8-C10=106.6733 C9-Si8-C10=107.8544 C7-Si8-C11=112.3389 C9-Si8-C11=106.2322 C10-Si8-C11=111.0947 C6-C7-Si12=116.3762 Si8-C7-Si12=111.8887 C7-Si12-C13=109.1288 C7-Si12-C14=107.3262 C13-Si12-C14=108.0076 C7-Si12-C15=113.4574 C13-Si12-C15=109.9301 C14-Si12-C15=108.8225 C2-N3-C16=119.666 C4-N3-C16=120.9017 C2-C1-H17=118.6888 C6-C1-H17=120.1422 C1-C2-H18=122.0516 N3-C2-H18=116.6567 N3-C4-H19=116.8699 C5-C4-H19=121.4725 C4-C5-H20=117.9186 C6-C7-H21=107.0296 Si8-C7-H21=101.7929 Si12-C7-H21=106.1521 Si8-C9-H22=107.3764 Si8-C9-H23=113.4438 H22-C9-H23=106.9591 Si8-C9-H24=113.5587 H22-C9-H24=106.6001 H23-C9-H24=108.4712 Si8-C10-H25=109.535 Si8-C10-H26=111.405 H25-C10-H26=107.1034 Si8-C10-H27=113.5396 H25-C10-H27=107.2826 H26-C10-H27=107.6948 Si8-C11-H28=108.3206 Si8-C11-H29=114.3512 H28-C11-H29=107.0896 Si8-C11-H30=111.8858 H28-C11-H30=106.9132 H29-C11-H30=107.9247 Si12-C13-H31=108.586 Si12-C13-H32=113.9545 H31-C13-H32=107.075 Si12-C13-H33=111.9511 H31-C13-H33=106.9788 H32-C13-H33=107.9632 Si12-C14-H34=110.3198 Si12-C14-H35=111.1113 H34-C14-H35=107.2236 Si12-C14-H36=113.2131 H34-C14-H36=107.2116 H35-C14-H36=107.4945 Si12-C15-H37=111.0959 Si12-C15-H38=114.5018 H37-C15-H38=108.1682 Si12-C15-H39=109.4147 H37-C15-H39=106.4617 H38-C15-H39=106.8128 N3-C16-H40=109.0359 N3-C16-H41=108.7998 H40-C16-H41=109.2605 N3-C16-H42=109.1111 H40-C16-H42=110.5386 H41-C16-H42=110.0632 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.776146 0.828870 -1.004427 2 6 0 -3.115471 0.783487 -0.777533 3 7 0 -3.655817 -0.138419 0.046137 4 6 0 -2.856931 -1.029498 0.651143 5 6 0 -1.504956 -1.030904 0.453356 6 6 0 -0.903029 -0.099179 -0.403214 7 6 0 0.582912 0.007304 -0.620281 8 14 0 1.329459 1.667967 0.136437 9 6 0 0.033415 3.027819 0.322829 10 6 0 2.631870 2.275241 -1.075704 11 6 0 2.066577 1.405972 1.847322 12 14 0 1.636547 -1.544152 -0.136417 13 6 0 3.438187 -1.225763 -0.571833 14 6 0 1.028276 -2.987004 -1.189046 15 6 0 1.487824 -2.016300 1.692329 16 6 0 -5.137864 -0.183177 0.235652 17 1 0 -1.393364 1.574660 -1.665158 18 1 0 -3.791924 1.474747 -1.233342 19 1 0 -3.327172 -1.739513 1.297159 20 1 0 -0.926078 -1.760873 0.969869 21 1 0 0.739986 0.159600 -1.691917 22 1 0 0.515871 3.871888 0.813719 23 1 0 -0.809500 2.739246 0.944412 24 1 0 -0.348261 3.396753 -0.625027 25 1 0 3.051107 3.214364 -0.719250 26 1 0 2.201986 2.468528 -2.056933 27 1 0 3.456860 1.583566 -1.207655 28 1 0 2.525125 2.339679 2.169090 29 1 0 2.834912 0.641983 1.890953 30 1 0 1.305362 1.157427 2.582894 31 1 0 3.998860 -2.147356 -0.424626 32 1 0 3.911276 -0.463811 0.039461 33 1 0 3.560484 -0.942781 -1.614694 34 1 0 1.604570 -3.884059 -0.969976 35 1 0 1.149899 -2.776963 -2.249662 36 1 0 -0.019001 -3.228349 -1.021503 37 1 0 0.895560 -2.921013 1.816441 38 1 0 1.061487 -1.243802 2.323103 39 1 0 2.475939 -2.237673 2.090192 40 1 0 -5.498244 0.815243 0.428708 41 1 0 -5.360892 -0.811497 1.082260 42 1 0 -5.596190 -0.585682 -0.655306 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5688762 0.3041940 0.2360854 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1426.1206370021 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.66786959 A.U. after 11 cycles Convg = 0.2805D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000436769 -0.009347384 -0.000294273 2 6 -0.000009233 0.000244551 0.000013640 3 7 0.000120720 -0.001370564 -0.000082158 4 6 -0.000057271 0.000306457 0.000044823 5 6 -0.000021243 0.000225157 -0.000073472 6 6 -0.000503207 0.010385821 0.000340888 7 6 0.002928686 0.005636260 0.000212552 8 14 0.000075449 0.000024110 0.000002203 9 6 -0.000007655 -0.000039933 0.000054954 10 6 0.000013283 -0.000028871 -0.000002785 11 6 0.000009872 -0.000035339 0.000001479 12 14 -0.001912167 -0.006514796 -0.000360957 13 6 -0.000035665 -0.000013889 -0.000010398 14 6 -0.000062804 0.000009622 0.000046943 15 6 -0.000083053 0.000071594 0.000004527 16 6 -0.000157462 0.000826706 -0.000002391 17 1 -0.000010178 -0.000005481 0.000002507 18 1 -0.000025093 -0.000083641 0.000071562 19 1 -0.000007935 -0.000108436 0.000007478 20 1 0.000048376 -0.000061827 -0.000023212 21 1 0.000024027 0.000017169 0.000018280 22 1 0.000006170 -0.000000616 -0.000009391 23 1 -0.000045418 0.000046146 -0.000020401 24 1 -0.000010649 -0.000039259 0.000002025 25 1 0.000012410 -0.000000579 -0.000006113 26 1 -0.000008617 0.000012557 -0.000002237 27 1 0.000003078 -0.000022388 -0.000001237 28 1 0.000014972 0.000008372 0.000007322 29 1 0.000022120 -0.000013383 0.000000660 30 1 0.000034426 -0.000030589 0.000040558 31 1 0.000002092 0.000002949 0.000011385 32 1 -0.000003008 -0.000000551 -0.000007312 33 1 -0.000009226 -0.000001151 -0.000013115 34 1 0.000001079 0.000020672 0.000007147 35 1 0.000011587 -0.000026410 -0.000011906 36 1 -0.000009037 0.000014120 0.000019935 37 1 0.000012084 0.000055887 0.000035858 38 1 0.000025393 0.000032082 0.000067133 39 1 -0.000082915 -0.000021988 -0.000044957 40 1 -0.000232047 -0.000064262 -0.000145574 41 1 0.000223056 -0.000281650 0.000127986 42 1 0.000141771 0.000172754 -0.000029955 ------------------------------------------------------------------- Cartesian Forces: Max 0.010385821 RMS 0.001505821 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000091( 1) 3 N 2 -0.000042( 2) 1 -0.000095( 42) 4 C 3 -0.000012( 3) 2 -0.000064( 43) 1 0.001073( 82) 0 5 C 4 0.000097( 4) 3 0.000059( 44) 2 0.000368( 83) 0 6 C 1 0.000024( 5) 2 -0.000269( 45) 3 -0.000341( 84) 0 7 C 6 -0.000090( 6) 1 0.000239( 46) 2 -0.000277( 85) 0 8 Si 7 -0.000171( 7) 6 0.000137( 47) 1 0.000363( 86) 0 9 C 8 0.000037( 8) 7 -0.000050( 48) 6 -0.000234( 87) 0 10 C 8 0.000007( 9) 7 -0.000144( 49) 6 -0.000044( 88) 0 11 C 8 0.000000( 10) 7 -0.000509( 50) 6 -0.000082( 89) 0 12 Si 7 -0.000116( 11) 6 0.000111( 51) 1 0.021440( 90) 0 13 C 12 0.000026( 12) 7 -0.000095( 52) 6 -0.000080( 91) 0 14 C 12 -0.000014( 13) 7 -0.000254( 53) 6 -0.000123( 92) 0 15 C 12 -0.000004( 14) 7 -0.000551( 54) 6 -0.000365( 93) 0 16 C 3 -0.000068( 15) 2 -0.000402( 55) 1 -0.001577( 94) 0 17 H 1 0.000008( 16) 2 -0.000014( 56) 3 -0.000010( 95) 0 18 H 2 0.000059( 17) 1 0.000096( 57) 6 0.000144( 96) 0 19 H 4 -0.000003( 18) 3 -0.000021( 58) 2 0.000195( 97) 0 20 H 5 0.000053( 19) 4 0.000001( 59) 3 0.000110( 98) 0 21 H 7 -0.000033( 20) 6 -0.000018( 60) 1 -0.000007( 99) 0 22 H 9 0.000001( 21) 8 -0.000023( 61) 7 -0.000001( 100) 0 23 H 9 -0.000030( 22) 8 0.000103( 62) 7 0.000066( 101) 0 24 H 9 0.000029( 23) 8 -0.000049( 63) 7 0.000030( 102) 0 25 H 10 -0.000004( 24) 8 -0.000002( 64) 7 0.000026( 103) 0 26 H 10 -0.000002( 25) 8 0.000010( 65) 7 0.000028( 104) 0 27 H 10 0.000012( 26) 8 -0.000001( 66) 7 0.000036( 105) 0 28 H 11 -0.000003( 27) 8 0.000033( 67) 7 0.000017( 106) 0 29 H 11 0.000019( 28) 8 -0.000002( 68) 7 -0.000033( 107) 0 30 H 11 0.000041( 29) 8 -0.000044( 69) 7 0.000077( 108) 0 31 H 13 -0.000005( 30) 12 -0.000022( 70) 7 -0.000006( 109) 0 32 H 13 0.000003( 31) 12 0.000015( 71) 7 -0.000004( 110) 0 33 H 13 0.000011( 32) 12 0.000022( 72) 7 0.000006( 111) 0 34 H 14 -0.000009( 33) 12 -0.000032( 73) 7 0.000025( 112) 0 35 H 14 0.000011( 34) 12 0.000045( 74) 7 0.000037( 113) 0 36 H 14 0.000017( 35) 12 -0.000038( 75) 7 0.000016( 114) 0 37 H 15 0.000001( 36) 12 0.000111( 76) 7 -0.000078( 115) 0 38 H 15 0.000052( 37) 12 0.000075( 77) 7 0.000086( 116) 0 39 H 15 -0.000010( 38) 12 -0.000185( 78) 7 0.000067( 117) 0 40 H 16 0.000060( 39) 3 -0.000338( 79) 2 0.000422( 118) 0 41 H 16 0.000186( 40) 3 0.000150( 80) 2 -0.000625( 119) 0 42 H 16 -0.000206( 41) 3 0.000061( 81) 2 0.000169( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.021440146 RMS 0.001970827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 15 out of a maximum of 130 on scan point 9 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 13 14 15 Trust test= 9.97D-01 RLast= 2.75D-01 DXMaxT set to 4.00D-01 Eigenvalues --- 0.00016 0.00192 0.00222 0.00559 0.00619 Eigenvalues --- 0.00753 0.01120 0.02297 0.03596 0.04093 Eigenvalues --- 0.05130 0.06649 0.07592 0.07718 0.07806 Eigenvalues --- 0.07980 0.08026 0.08168 0.08272 0.08299 Eigenvalues --- 0.08400 0.08682 0.09214 0.09301 0.09544 Eigenvalues --- 0.09832 0.10605 0.13061 0.13231 0.15886 Eigenvalues --- 0.16854 0.17695 0.17831 0.18321 0.18588 Eigenvalues --- 0.18699 0.19332 0.19609 0.19881 0.20079 Eigenvalues --- 0.20556 0.20880 0.21273 0.21793 0.22216 Eigenvalues --- 0.23085 0.24330 0.26346 0.27649 0.28291 Eigenvalues --- 0.29936 0.30120 0.30233 0.30636 0.31115 Eigenvalues --- 0.31471 0.31639 0.31745 0.32340 0.32480 Eigenvalues --- 0.32696 0.32957 0.33132 0.33599 0.33756 Eigenvalues --- 0.33796 0.34124 0.34221 0.34563 0.35098 Eigenvalues --- 0.35138 0.35756 0.36185 0.36404 0.37624 Eigenvalues --- 0.37884 0.38335 0.38352 0.38380 0.38405 Eigenvalues --- 0.38443 0.38502 0.38524 0.38560 0.38587 Eigenvalues --- 0.38616 0.38758 0.38987 0.39199 0.39289 Eigenvalues --- 0.39465 0.39557 0.39877 0.40074 0.40580 Eigenvalues --- 0.40761 0.41155 0.41245 0.41315 0.41555 Eigenvalues --- 0.41621 0.43938 0.44745 0.46605 0.47271 Eigenvalues --- 0.49069 0.49713 0.50373 0.51851 0.56243 Eigenvalues --- 0.58183 0.60403 0.61852 0.76031 0.84094 Eigenvalues --- 0.96110 2.12053 3.47140 24.160201000.00000 RFO step: Lambda=-4.73756619D-05. Quartic linear search produced a step of 0.43828. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.56845 -0.00009 -0.00075 -0.00013 -0.00088 2.56757 r2 2.54960 -0.00004 0.00101 0.00018 0.00119 2.55080 r3 2.53412 -0.00001 -0.00099 -0.00048 -0.00147 2.53265 r4 2.58206 0.00010 0.00074 0.00026 0.00101 2.58307 r5 2.66248 0.00002 0.00091 0.00027 0.00119 2.66366 r6 2.84495 -0.00009 -0.00028 0.00057 0.00029 2.84524 r7 3.72605 -0.00017 0.00042 -0.00171 -0.00129 3.72476 r8 3.56736 0.00004 -0.00012 0.00040 0.00028 3.56765 r9 3.55266 0.00001 -0.00008 0.00022 0.00014 3.55279 r10 3.55505 0.00000 0.00006 -0.00007 -0.00001 3.55504 r11 3.66007 -0.00012 -0.00012 -0.00017 -0.00030 3.65977 r12 3.55393 0.00003 -0.00005 0.00022 0.00016 3.55409 r13 3.56545 -0.00001 -0.00001 -0.00007 -0.00008 3.56537 r14 3.58020 0.00000 0.00002 0.00014 0.00016 3.58036 r15 2.82474 -0.00007 -0.00008 -0.00004 -0.00012 2.82461 r16 2.01705 0.00001 0.00004 -0.00009 -0.00004 2.01701 r17 2.02050 0.00006 0.00023 0.00018 0.00041 2.02090 r18 2.01996 0.00000 -0.00023 -0.00001 -0.00024 2.01972 r19 2.01301 0.00005 -0.00007 0.00033 0.00025 2.01327 r20 2.06687 -0.00003 0.00008 -0.00026 -0.00018 2.06669 r21 2.05815 0.00000 0.00001 -0.00006 -0.00005 2.05809 r22 2.05289 -0.00003 0.00004 0.00005 0.00009 2.05298 r23 2.05296 0.00003 -0.00008 0.00014 0.00006 2.05302 r24 2.05691 0.00000 -0.00001 -0.00002 -0.00003 2.05688 r25 2.05709 0.00000 0.00001 0.00000 0.00000 2.05709 r26 2.04966 0.00001 0.00004 0.00001 0.00004 2.04971 r27 2.05764 0.00000 0.00003 -0.00007 -0.00004 2.05760 r28 2.04922 0.00002 -0.00001 0.00004 0.00003 2.04925 r29 2.05476 0.00004 -0.00004 0.00007 0.00003 2.05479 r30 2.05742 0.00000 0.00001 -0.00001 0.00000 2.05742 r31 2.05108 0.00000 0.00002 -0.00009 -0.00007 2.05101 r32 2.05502 0.00001 -0.00001 0.00010 0.00009 2.05511 r33 2.05695 -0.00001 0.00001 -0.00003 -0.00001 2.05694 r34 2.05608 0.00001 0.00000 0.00001 0.00001 2.05610 r35 2.05547 0.00002 -0.00003 0.00004 0.00001 2.05548 r36 2.05684 0.00000 -0.00001 0.00004 0.00003 2.05687 r37 2.04963 0.00005 -0.00012 0.00044 0.00032 2.04995 r38 2.05596 -0.00001 0.00014 -0.00045 -0.00032 2.05564 r39 2.03879 0.00006 0.00039 0.00017 0.00055 2.03935 r40 2.03641 0.00019 -0.00026 0.00039 0.00014 2.03655 r41 2.04045 -0.00021 -0.00011 -0.00047 -0.00059 2.03986 a1 2.11692 -0.00009 -0.00007 0.00009 0.00002 2.11694 a2 2.08390 -0.00006 0.00000 0.00041 0.00041 2.08431 a3 2.12333 0.00006 0.00006 -0.00036 -0.00030 2.12303 a4 2.11464 -0.00027 -0.00003 -0.00047 -0.00050 2.11415 a5 2.09849 0.00024 -0.00055 0.00114 0.00059 2.09909 a6 1.95837 0.00014 0.00043 -0.00137 -0.00094 1.95744 a7 1.96563 -0.00005 0.00065 -0.00208 -0.00143 1.96419 a8 1.86180 -0.00014 -0.00027 0.00000 -0.00027 1.86153 a9 1.96068 -0.00051 0.00038 -0.00126 -0.00089 1.95980 a10 2.03115 0.00011 -0.00003 -0.00034 -0.00038 2.03077 a11 1.90466 -0.00010 0.00008 0.00020 0.00028 1.90494 a12 1.87320 -0.00025 0.00016 0.00009 0.00025 1.87344 a13 1.98021 -0.00055 0.00062 -0.00434 -0.00372 1.97648 a14 2.08857 -0.00040 -0.00395 -0.00141 -0.00536 2.08321 a15 2.07151 -0.00001 0.00031 0.00003 0.00034 2.07185 a16 2.13020 0.00010 0.00069 0.00046 0.00115 2.13135 a17 2.03976 -0.00002 0.00060 0.00013 0.00074 2.04050 a18 2.05807 0.00000 -0.00030 0.00017 -0.00013 2.05794 a19 1.86802 -0.00002 0.00022 -0.00058 -0.00036 1.86766 a20 1.87407 -0.00002 -0.00020 0.00113 0.00093 1.87500 a21 1.97997 0.00010 -0.00043 0.00012 -0.00031 1.97965 a22 1.98197 -0.00005 0.00064 -0.00124 -0.00060 1.98137 a23 1.91175 0.00000 0.00012 0.00045 0.00057 1.91231 a24 1.94438 0.00001 0.00010 -0.00066 -0.00056 1.94383 a25 1.98164 0.00000 -0.00028 0.00041 0.00013 1.98177 a26 1.89055 0.00003 -0.00045 0.00143 0.00098 1.89153 a27 1.99581 0.00000 0.00042 -0.00119 -0.00077 1.99503 a28 1.95278 -0.00004 0.00004 -0.00007 -0.00002 1.95275 a29 1.89518 -0.00002 0.00011 -0.00014 -0.00004 1.89514 a30 1.98888 0.00001 0.00032 -0.00057 -0.00026 1.98863 a31 1.95391 0.00002 -0.00038 0.00072 0.00034 1.95426 a32 1.92544 -0.00003 0.00014 -0.00058 -0.00044 1.92501 a33 1.93926 0.00004 -0.00034 0.00084 0.00050 1.93976 a34 1.97594 -0.00004 0.00018 -0.00017 0.00001 1.97595 a35 1.93899 0.00011 -0.00083 0.00159 0.00076 1.93974 a36 1.99843 0.00008 -0.00038 0.00189 0.00151 1.99994 a37 1.90965 -0.00019 0.00115 -0.00328 -0.00213 1.90752 a38 1.90304 -0.00034 0.00075 -0.00037 0.00038 1.90341 a39 1.89891 0.00015 -0.00032 0.00096 0.00063 1.89955 a40 1.90435 0.00006 -0.00045 -0.00088 -0.00133 1.90302 d1 -0.00236 0.00107 -0.00009 0.00094 0.00085 -0.00151 d2 -0.00222 0.00037 0.00006 -0.00049 -0.00043 -0.00265 d3 0.01716 -0.00034 -0.00017 -0.00046 -0.00062 0.01654 d4 3.18889 -0.00028 0.00061 -0.00338 -0.00277 3.18612 d6 5.88068 -0.00023 0.00369 -0.00673 -0.00305 5.87763 d7 3.81885 -0.00004 0.00298 -0.00515 -0.00217 3.81668 d8 1.69032 -0.00008 0.00338 -0.00563 -0.00225 1.68807 d10 3.09051 -0.00008 -0.00029 -0.00021 -0.00049 3.09002 d11 1.05187 -0.00012 0.00001 -0.00148 -0.00147 1.05040 d12 5.23627 -0.00037 0.00022 -0.00327 -0.00305 5.23322 d13 3.17557 -0.00158 -0.00438 -0.01582 -0.02020 3.15537 d14 3.13984 -0.00001 -0.00068 -0.00113 -0.00180 3.13804 d15 3.15172 0.00014 0.00013 -0.00017 -0.00004 3.15168 d16 3.13849 0.00020 0.00009 0.00048 0.00057 3.13906 d17 3.13358 0.00011 0.00038 0.00182 0.00220 3.13578 d18 5.47102 -0.00001 -0.00081 0.00304 0.00222 5.47324 d19 3.06802 0.00000 0.00044 0.00528 0.00572 3.07374 d20 1.00925 0.00007 0.00079 0.00459 0.00538 1.01463 d21 5.12021 0.00003 0.00066 0.00540 0.00606 5.12627 d22 3.10604 0.00003 0.00150 0.00784 0.00933 3.11537 d23 1.04112 0.00003 0.00129 0.00804 0.00933 1.05045 d24 5.19860 0.00004 0.00138 0.00855 0.00993 5.20854 d25 3.06676 0.00002 -0.00241 0.00314 0.00073 3.06749 d26 0.98428 -0.00003 -0.00244 0.00311 0.00067 0.98495 d27 5.11924 0.00008 -0.00280 0.00454 0.00174 5.12098 d28 3.27517 -0.00001 0.00092 -0.01237 -0.01145 3.26372 d29 1.19415 0.00000 0.00051 -0.01153 -0.01102 1.18313 d30 5.33264 0.00001 0.00055 -0.01148 -0.01093 5.32171 d31 3.12114 0.00002 0.00650 -0.01595 -0.00945 3.11170 d32 1.04805 0.00004 0.00668 -0.01613 -0.00945 1.03860 d33 5.21802 0.00002 0.00694 -0.01699 -0.01005 5.20797 d34 1.87335 -0.00008 -0.00164 0.02145 0.01981 1.89317 d35 -0.27158 0.00009 -0.00123 0.02096 0.01973 -0.25184 d36 3.91991 0.00007 -0.00170 0.02189 0.02019 3.94009 d37 -0.83591 0.00042 -0.06906 -0.05980 -0.12886 -0.96477 d38 3.36889 -0.00063 -0.07041 -0.06382 -0.13423 3.23466 d39 1.27278 0.00017 -0.06755 -0.06005 -0.12760 1.14518 d5 7.40570 0.00036 -0.00066 0.00333 0.00267 7.40837 d9 3.40339 0.02144 0.00000 0.00000 0.00000 3.40339 Item Value Threshold Converged? Maximum Force 0.001577 0.002500 YES RMS Force 0.000232 0.001667 YES Maximum Displacement 0.134228 0.010000 NO RMS Displacement 0.021147 0.006667 NO Predicted change in Energy=-2.754894D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.358701( 1) 3 3 N 2 1.349823( 2) 1 121.292( 42) 4 4 C 3 1.340219( 3) 2 119.422( 43) 1 -0.087( 82) 0 5 5 C 4 1.366899( 4) 3 121.640( 44) 2 -0.152( 83) 0 6 6 C 1 1.409551( 5) 2 121.132( 45) 3 0.948( 84) 0 7 7 C 6 1.505635( 6) 1 120.269( 46) 2 182.551( 85) 0 8 8 Si 7 1.971057( 7) 6 112.153( 47) 1 424.469( 86) 0 9 9 C 8 1.887918( 8) 7 112.540( 48) 6 336.764( 87) 0 10 10 C 8 1.880058( 9) 7 106.658( 49) 6 218.679( 88) 0 11 11 C 8 1.881247( 10) 7 112.288( 50) 6 96.719( 89) 0 12 12 Si 7 1.936666( 11) 6 116.355( 51) 1 195.000( 90) 0 13 13 C 12 1.880743( 12) 7 109.145( 52) 6 177.045( 91) 0 14 14 C 12 1.886714( 13) 7 107.340( 53) 6 60.183( 92) 0 15 15 C 12 1.894644( 14) 7 113.244( 54) 6 299.842( 93) 0 16 16 C 3 1.494721( 15) 2 119.359( 55) 1 180.790( 94) 0 17 17 H 1 1.067354( 16) 2 118.708( 56) 3 179.796( 95) 0 18 18 H 2 1.069415( 17) 1 122.118( 57) 6 180.578( 96) 0 19 19 H 4 1.068790( 18) 3 116.912( 58) 2 179.855( 97) 0 20 20 H 5 1.065376( 19) 4 117.911( 59) 3 179.667( 98) 0 21 21 H 7 1.093647( 20) 6 107.009( 60) 1 313.594( 99) 0 22 22 H 9 1.089096( 21) 8 107.430( 61) 7 176.112(100) 0 23 23 H 9 1.086391( 22) 8 113.426( 62) 7 58.134(101) 0 24 24 H 9 1.086413( 23) 8 113.524( 63) 7 293.714(102) 0 25 25 H 10 1.088455( 24) 8 109.567( 64) 7 178.498(103) 0 26 26 H 10 1.088567( 25) 8 111.373( 65) 7 60.187(104) 0 27 27 H 10 1.084658( 26) 8 113.547( 66) 7 298.427(105) 0 28 28 H 11 1.088834( 27) 8 108.377( 67) 7 175.754(106) 0 29 29 H 11 1.084415( 28) 8 114.307( 68) 7 56.433(107) 0 30 30 H 11 1.087348( 29) 8 111.884( 69) 7 293.410(108) 0 31 31 H 13 1.088740( 30) 12 108.584( 70) 7 186.997(109) 0 32 32 H 13 1.085348( 31) 12 113.940( 71) 7 67.788(110) 0 33 33 H 13 1.087518( 32) 12 111.971( 72) 7 304.912(111) 0 34 34 H 14 1.088485( 33) 12 110.295( 73) 7 178.287(112) 0 35 35 H 14 1.088039( 34) 12 111.140( 74) 7 59.507(113) 0 36 36 H 14 1.087713( 35) 12 113.213( 75) 7 298.394(114) 0 37 37 H 15 1.088449( 36) 12 111.139( 76) 7 108.470(115) 0 38 38 H 15 1.084787( 37) 12 114.588( 77) 7 -14.430(116) 0 39 39 H 15 1.087799( 38) 12 109.293( 78) 7 225.751(117) 0 40 40 H 16 1.079176( 39) 3 109.057( 79) 2 -55.277(118) 0 41 41 H 16 1.077696( 40) 3 108.836( 80) 2 185.333(119) 0 42 42 H 16 1.079448( 41) 3 109.035( 81) 2 65.614(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.358701 3 7 0 1.153470 0.000000 2.059793 4 6 0 2.322394 -0.001765 1.404203 5 6 0 2.378549 -0.006657 0.038466 6 6 0 1.206384 -0.019953 -0.728747 7 6 0 1.185337 0.038284 -2.233109 8 14 0 0.453931 1.742496 -2.900773 9 6 0 -0.664425 2.593444 -1.640059 10 6 0 -0.588870 1.327375 -4.409036 11 6 0 1.804878 2.979395 -3.329857 12 14 0 2.830334 -0.442246 -3.135190 13 6 0 2.552715 -0.388003 -4.994539 14 6 0 3.235042 -2.221783 -2.656492 15 6 0 4.291626 0.669495 -2.667930 16 6 0 1.103121 -0.017952 3.553558 17 1 0 -0.936145 -0.003328 -0.512703 18 1 0 -0.905731 0.005845 1.927266 19 1 0 3.210520 0.000719 1.998793 20 1 0 3.339668 -0.002351 -0.421163 21 1 0 0.430432 -0.677527 -2.570446 22 1 0 -0.963616 3.551239 -2.063431 23 1 0 -0.169041 2.804978 -0.696612 24 1 0 -1.579724 2.045992 -1.433135 25 1 0 -1.039584 2.236811 -4.802123 26 1 0 -1.402816 0.650824 -4.154579 27 1 0 -0.023054 0.873456 -5.215443 28 1 0 1.336924 3.863178 -3.760561 29 1 0 2.528102 2.617732 -4.052423 30 1 0 2.349167 3.307421 -2.447545 31 1 0 3.440515 -0.778178 -5.489443 32 1 0 2.382847 0.610118 -5.385535 33 1 0 1.717593 -1.014230 -5.299673 34 1 0 4.139662 -2.552691 -3.163405 35 1 0 2.435343 -2.898647 -2.950031 36 1 0 3.398573 -2.352003 -1.589056 37 1 0 5.007456 0.135896 -2.045372 38 1 0 4.016365 1.585237 -2.155670 39 1 0 4.823985 0.961583 -3.570474 40 1 0 0.504583 0.812191 3.895954 41 1 0 2.105686 0.079515 3.936692 42 1 0 0.676851 -0.954325 3.880220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358701 0.000000 3 N 2.360771 1.349823 0.000000 4 C 2.713909 2.322840 1.340219 0.000000 5 C 2.378870 2.720397 2.363605 1.366899 0.000000 6 C 1.409551 2.411058 2.789114 2.407340 1.400987 7 C 2.528490 3.782537 4.293191 3.811107 2.566287 8 Si 3.414210 4.624442 5.304042 5.006637 3.924642 9 C 3.139619 4.019947 4.870277 4.992367 4.340239 10 C 4.642013 5.947729 6.829599 6.635948 5.510489 11 C 4.818955 5.840972 6.192693 5.618403 4.537753 12 Si 4.246856 5.329299 5.476797 4.588912 3.235111 13 C 5.622484 6.857884 7.202225 6.414525 5.050436 14 C 4.739068 5.614587 5.613609 4.717059 3.592097 15 C 5.097463 5.922840 5.713809 4.572825 3.382547 16 C 3.720883 2.456541 1.494721 2.471157 3.739347 17 H 1.067354 2.092494 3.314248 3.780557 3.360208 18 H 2.129492 1.069415 2.063469 3.270236 3.788696 19 H 3.781880 3.273707 2.057955 1.068790 2.129580 20 H 3.366120 3.784350 3.306753 2.089691 1.065376 21 H 2.692862 4.010301 4.735075 4.453539 3.324402 22 H 4.218721 5.025022 5.839035 5.953670 5.314760 23 H 2.895125 3.481492 4.149061 4.300986 3.864693 24 H 2.955585 3.804728 4.884360 5.241213 4.695413 25 H 5.398559 6.636250 7.543122 7.404903 6.336252 26 H 4.433057 5.726056 6.751043 6.723326 5.684420 27 H 5.288129 6.631955 7.421334 7.077206 5.843446 28 H 5.554578 6.551211 6.988156 6.525621 5.522067 29 H 5.446646 6.521049 6.789795 6.056306 4.862629 30 H 4.737943 5.562835 5.717065 5.078129 4.142974 31 H 6.525081 7.703232 7.926355 7.026760 5.681619 32 H 5.920659 7.178783 7.570768 6.817522 5.458958 33 H 5.662625 6.950737 7.450412 6.806822 5.472458 34 H 5.801738 6.640970 6.535700 5.538297 4.453739 35 H 4.799556 5.735697 5.928212 5.231065 4.159080 36 H 4.428014 5.076562 4.887382 3.954918 3.031488 37 H 5.410788 6.056467 5.632411 4.373565 3.357656 38 H 4.826083 5.567313 5.336598 4.249801 3.167144 39 H 6.078138 6.963637 6.789494 5.650965 4.465657 40 H 4.011572 2.711440 2.110022 3.189950 4.366059 41 H 4.465174 3.329606 2.106131 2.543044 3.908714 42 H 4.052773 2.779734 2.109942 3.121833 4.307310 6 7 8 9 10 6 C 0.000000 7 C 1.505635 0.000000 8 Si 2.896568 1.971057 0.000000 9 C 3.340698 3.209700 1.887918 0.000000 10 C 4.310772 3.089373 1.880058 3.045631 0.000000 11 C 4.014979 3.199503 1.881247 3.016924 3.102229 12 Si 2.933686 1.936666 3.236563 4.864584 4.055268 13 C 4.488324 3.110779 3.650723 5.521916 3.626968 14 C 3.560858 3.080332 4.848685 6.278964 5.503656 15 C 3.708704 3.199458 3.991672 5.414845 5.223361 16 C 4.283550 5.787524 6.721533 6.075958 8.250796 17 H 2.153459 2.731705 3.268500 2.843940 4.131922 18 H 3.393538 4.656429 5.307974 4.413582 6.480398 19 H 3.384740 4.691670 5.885432 5.914277 7.566746 20 H 2.155416 2.815305 4.185741 4.925101 5.753669 21 H 2.103892 1.093647 2.442576 3.572616 2.904999 22 H 4.386764 4.121607 2.445840 1.089096 3.253900 23 H 3.142143 3.442348 2.524934 1.086391 4.017669 24 H 3.539306 3.509474 2.526227 1.086413 3.217792 25 H 5.170082 4.047669 2.467806 3.204150 1.088455 26 H 4.358232 3.281126 2.492246 3.262178 1.088567 27 H 4.737102 3.324461 2.518024 4.019090 1.084658 28 H 4.928250 4.121396 2.452796 3.180276 3.249538 29 H 4.444225 3.430229 2.528739 4.001539 3.392301 30 H 3.915564 3.476743 2.499265 3.200552 4.049703 31 H 5.313235 4.044274 4.687717 6.560192 4.672962 32 H 4.844247 3.420354 3.343208 5.219966 3.209223 33 H 4.705665 3.285559 3.866665 5.664106 3.405308 34 H 4.576729 4.038149 5.665882 7.202954 6.242238 35 H 3.838141 3.271400 5.046645 6.441091 5.397575 36 H 3.314254 3.320645 5.211183 6.400625 6.114720 37 H 4.025660 3.827972 4.903821 6.194680 6.190751 38 H 3.536769 3.227039 3.642917 4.815821 5.133453 39 H 4.703813 3.985071 4.489509 6.042526 5.489625 40 H 4.751089 6.215124 6.860286 5.931853 8.392491 41 H 4.752364 6.238204 7.228051 6.715171 8.858271 42 H 4.732445 6.214227 7.300986 6.697699 8.690222 11 12 13 14 15 11 C 0.000000 12 Si 3.577301 0.000000 13 C 3.830117 1.880743 0.000000 14 C 5.436086 1.886714 3.048735 0.000000 15 C 3.457990 1.894644 3.091153 3.078310 0.000000 16 C 7.540421 6.921173 8.678031 6.925798 7.024675 17 H 4.934187 4.610472 5.692713 5.188080 5.694497 18 H 6.620176 6.307727 7.747732 6.566518 6.969130 19 H 6.264411 5.167063 7.034949 5.158662 4.836771 20 H 4.439244 2.796224 4.656586 3.151749 2.530921 21 H 3.979810 2.476655 3.234832 3.202806 4.090574 22 H 3.097644 5.611653 6.039339 7.162976 6.023905 23 H 3.295566 5.048503 6.006269 6.379439 5.323902 24 H 3.990529 5.341997 5.973691 6.549234 6.155665 25 H 3.287850 4.993223 4.453233 6.538747 5.952567 26 H 4.048667 4.489267 4.175036 5.657372 5.885333 27 H 3.366266 3.768335 2.876572 5.171452 5.014767 28 H 1.088834 4.599787 4.590576 6.469047 4.485946 29 H 1.084415 3.208758 3.150021 5.086186 2.970263 30 H 1.087348 3.842445 4.492747 5.603618 3.283347 31 H 4.632329 2.455133 1.088740 3.186193 3.283456 32 H 3.189567 2.524237 1.085348 4.024124 3.321497 33 H 4.453856 2.500069 1.087518 3.278299 4.048042 34 H 6.006905 2.483770 3.249204 1.088485 3.263599 35 H 5.923945 2.494836 3.239926 1.088039 4.031998 36 H 5.830442 2.522022 4.021205 1.087713 3.330310 37 H 4.471230 2.502362 3.872701 3.012237 1.088449 38 H 2.865845 2.544960 3.754348 3.918506 1.084787 39 H 3.639295 2.476864 3.001335 3.673407 1.087799 40 H 7.655056 7.511305 9.201966 7.719776 7.579355 41 H 7.829593 7.128034 8.954625 7.074002 6.981938 42 H 8.290465 7.356337 9.088506 7.132979 7.653866 16 17 18 19 20 16 C 0.000000 17 H 4.548989 0.000000 18 H 2.584740 2.440175 0.000000 19 H 2.618927 4.847934 4.116876 0.000000 20 H 4.560789 4.276793 4.851659 2.423401 0.000000 21 H 6.196045 2.560544 4.741491 5.391368 3.679529 22 H 6.968579 3.878204 5.338429 6.821383 5.817499 23 H 5.258448 2.916995 3.906737 5.152718 4.502000 24 H 6.026991 2.336900 3.988578 6.237604 5.424040 25 H 8.915859 4.840253 7.090824 8.325620 6.586691 26 H 8.132795 3.729472 6.136116 7.718127 6.070930 27 H 8.885846 4.870139 7.249149 7.953796 5.921153 28 H 8.283368 5.537626 7.229101 7.183252 5.486791 29 H 8.174861 5.603622 7.373590 6.628096 4.550771 30 H 6.973090 5.049550 6.374460 5.607685 4.005235 31 H 9.371084 6.672592 8.632039 7.532147 5.128307 32 H 9.052047 5.927607 8.040955 7.455515 5.092702 33 H 8.930277 5.565908 7.755709 7.518415 5.239741 34 H 7.795068 6.268118 7.610324 5.833652 3.829376 35 H 7.236705 5.068567 6.586871 5.787753 3.949875 36 H 6.096176 5.046245 6.037466 4.294569 2.624558 37 H 6.827556 6.139614 7.124924 4.427473 2.332098 38 H 6.607003 5.454378 6.587251 4.518810 2.446808 39 H 8.096675 6.592429 7.998014 5.877351 3.612551 40 H 1.079176 4.709249 2.552433 3.402911 5.228640 41 H 1.077696 5.390428 3.621030 2.232112 4.529936 42 H 1.079448 4.775346 2.690822 3.297174 5.147693 21 22 23 24 25 21 H 0.000000 22 H 4.481394 0.000000 23 H 3.999808 1.748271 0.000000 24 H 3.570960 1.744314 1.763109 0.000000 25 H 3.954073 3.038737 4.235077 3.417344 0.000000 26 H 2.763113 3.602527 4.256773 3.063339 1.751173 27 H 3.099550 4.241504 4.916496 4.254870 1.750116 28 H 4.780806 2.875768 3.574284 4.150412 3.062305 29 H 4.177943 4.125484 4.309421 4.905282 3.665451 30 H 4.424530 3.343878 3.107988 4.249284 4.263083 31 H 4.194195 7.062420 6.988500 7.045024 5.443699 32 H 3.659875 5.557462 5.771963 5.777990 3.833998 33 H 3.036254 6.205292 6.271676 5.931895 4.291719 34 H 4.198361 8.031896 7.304425 7.540099 7.242190 35 H 3.016145 7.344387 6.662737 6.547609 6.471344 36 H 3.546386 7.355405 6.333938 6.644554 7.146905 37 H 4.678302 6.878851 5.978234 6.885800 6.969951 38 H 4.260406 5.354800 4.597199 5.661322 5.743769 39 H 4.794794 6.517194 6.048760 6.837518 6.125733 40 H 6.636195 6.721031 5.051399 5.853698 8.948214 41 H 6.761837 7.581225 5.836955 6.803258 9.534859 42 H 6.461303 7.636637 5.982916 6.505826 9.408112 26 27 28 29 30 26 H 0.000000 27 H 1.754634 0.000000 28 H 4.240359 3.592306 0.000000 29 H 4.396735 3.302046 1.747920 0.000000 30 H 4.903963 4.383250 1.748574 1.755939 0.000000 31 H 5.223195 3.846983 5.381107 3.798648 5.209252 32 H 3.980975 2.426240 3.783767 2.414291 3.988529 33 H 3.717607 2.569106 5.128633 3.924755 5.216339 34 H 6.477963 5.768670 7.026757 5.488238 6.169218 35 H 5.364806 5.040294 6.898243 5.626216 6.226974 36 H 6.217090 5.938164 6.898862 5.614638 5.819565 37 H 6.767976 5.991609 5.505208 4.041653 4.157742 38 H 5.851178 5.117202 3.865759 2.622717 2.414676 39 H 6.261853 5.119323 4.540372 2.871617 3.590077 40 H 8.274979 9.126867 8.283932 8.398291 7.061773 41 H 8.837684 9.429924 8.611319 8.393268 7.158013 42 H 8.453373 9.303856 9.056797 8.894579 7.810233 31 32 33 34 35 31 H 0.000000 32 H 1.748377 0.000000 33 H 1.749340 1.757396 0.000000 34 H 3.008015 4.245895 3.577279 0.000000 35 H 3.457654 4.271518 3.096290 1.752118 0.000000 36 H 4.206150 4.921292 4.287658 1.751590 1.754676 37 H 3.892616 4.274360 4.768277 3.038350 4.079538 38 H 4.126909 3.748502 4.682557 4.260656 4.820359 39 H 2.936528 3.062209 4.067386 3.603349 4.581696 40 H 9.961658 9.471787 9.453399 8.623849 8.022821 41 H 9.558736 9.341429 9.308993 7.840724 7.510332 42 H 9.770335 9.550504 9.238895 8.009900 7.316080 36 37 38 39 40 36 H 0.000000 37 H 2.997728 0.000000 38 H 4.025491 1.759266 0.000000 39 H 4.115540 1.743949 1.744381 0.000000 40 H 6.962228 7.485492 7.039344 8.627114 0.000000 41 H 6.173956 6.648950 6.560090 8.032730 1.761250 42 H 6.266917 7.419930 7.350762 8.739695 1.774965 41 42 41 H 0.000000 42 H 1.764534 0.000000 Interatomic angles: C1-C2-N3=121.2917 C2-N3-C4=119.4224 N3-C4-C5=121.6404 C2-C1-C6=121.1317 C1-C6-C7=120.2688 C6-C7-Si8=112.1528 C7-Si8-C9=112.5399 C7-Si8-C10=106.658 C9-Si8-C10=107.8589 C7-Si8-C11=112.2882 C9-Si8-C11=106.3408 C10-Si8-C11=111.1313 C6-C7-Si12=116.3546 Si8-C7-Si12=111.8353 C7-Si12-C13=109.1447 C7-Si12-C14=107.3403 C13-Si12-C14=108.0412 C7-Si12-C15=113.2442 C13-Si12-C15=109.922 C14-Si12-C15=108.9919 C2-N3-C16=119.3589 C4-N3-C16=121.2127 C2-C1-H17=118.7082 C6-C1-H17=120.15 C1-C2-H18=122.1176 N3-C2-H18=116.5897 N3-C4-H19=116.912 C5-C4-H19=121.4475 C4-C5-H20=117.9114 C6-C7-H21=107.0091 Si8-C7-H21=101.8463 Si12-C7-H21=106.2741 Si8-C9-H22=107.4298 Si8-C9-H23=113.4258 H22-C9-H23=106.9548 Si8-C9-H24=113.5241 H22-C9-H24=106.6038 H23-C9-H24=108.4745 Si8-C10-H25=109.5674 Si8-C10-H26=111.373 H25-C10-H26=107.1026 Si8-C10-H27=113.547 H25-C10-H27=107.2879 H26-C10-H27=107.6828 Si8-C11-H28=108.3768 Si8-C11-H29=114.307 H28-C11-H29=107.0831 Si8-C11-H30=111.8844 H28-C11-H30=106.9323 H29-C11-H30=107.9054 Si12-C13-H31=108.5838 Si12-C13-H32=113.9399 H31-C13-H32=107.0639 Si12-C13-H33=111.9707 H31-C13-H33=106.9948 H32-C13-H33=107.9561 Si12-C14-H34=110.2948 Si12-C14-H35=111.14 H34-C14-H35=107.222 Si12-C14-H36=113.2135 H34-C14-H36=107.1983 H35-C14-H36=107.5046 Si12-C15-H37=111.1392 Si12-C15-H38=114.5882 H37-C15-H38=108.097 Si12-C15-H39=109.2926 H37-C15-H39=106.5196 H38-C15-H39=106.8168 N3-C16-H40=109.0574 N3-C16-H41=108.8362 H40-C16-H41=109.4871 N3-C16-H42=109.0351 H40-C16-H42=110.6248 H41-C16-H42=109.7693 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.777522 0.826382 -1.006743 2 6 0 -3.116452 0.776748 -0.781192 3 7 0 -3.655055 -0.148135 0.041317 4 6 0 -2.854867 -1.036610 0.646706 5 6 0 -1.502114 -1.033558 0.450582 6 6 0 -0.902244 -0.099996 -0.404627 7 6 0 0.583683 0.007776 -0.622219 8 14 0 1.327517 1.667830 0.136726 9 6 0 0.028600 3.025671 0.319251 10 6 0 2.631714 2.276394 -1.072958 11 6 0 2.061136 1.403563 1.848759 12 14 0 1.638372 -1.542168 -0.136443 13 6 0 3.439820 -1.223895 -0.573119 14 6 0 1.029558 -2.987709 -1.184987 15 6 0 1.489860 -2.003453 1.695178 16 6 0 -5.135652 -0.174673 0.244587 17 1 0 -1.396231 1.572871 -1.667511 18 1 0 -3.795696 1.465761 -1.236754 19 1 0 -3.323284 -1.749181 1.291019 20 1 0 -0.921821 -1.763386 0.965983 21 1 0 0.739811 0.161128 -1.693746 22 1 0 0.508850 3.873189 0.806285 23 1 0 -0.813070 2.737241 0.942667 24 1 0 -0.354765 3.389442 -0.629957 25 1 0 3.056938 3.210704 -0.711042 26 1 0 2.201069 2.478702 -2.052036 27 1 0 3.452493 1.580946 -1.211373 28 1 0 2.518407 2.336650 2.174045 29 1 0 2.829952 0.640011 1.891946 30 1 0 1.298641 1.152068 2.582024 31 1 0 4.002961 -2.141896 -0.413432 32 1 0 3.909556 -0.453171 0.029634 33 1 0 3.563214 -0.953174 -1.619149 34 1 0 1.613101 -3.881333 -0.971178 35 1 0 1.140782 -2.776686 -2.246555 36 1 0 -0.014696 -3.235607 -1.008351 37 1 0 0.913742 -2.917870 1.824212 38 1 0 1.046751 -1.235060 2.319670 39 1 0 2.480825 -2.202914 2.097061 40 1 0 -5.463214 0.798444 0.576802 41 1 0 -5.370413 -0.909357 0.997286 42 1 0 -5.614085 -0.439680 -0.686047 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5695493 0.3042791 0.2362760 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1426.4634763030 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.66789726 A.U. after 11 cycles Convg = 0.5250D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000265004 -0.009416317 -0.000451132 2 6 0.000107258 0.000137391 0.000056560 3 7 -0.000523124 -0.000471880 -0.000002223 4 6 0.000069595 0.000167960 -0.000076107 5 6 0.000067559 0.000026910 0.000146859 6 6 -0.000427848 0.010091051 0.000235967 7 6 0.002735906 0.005659355 0.000407709 8 14 -0.000090423 -0.000014487 -0.000009517 9 6 0.000040881 0.000037175 -0.000020284 10 6 0.000030143 -0.000001161 -0.000013787 11 6 -0.000053052 0.000042050 -0.000014152 12 14 -0.002258078 -0.006302363 -0.000096764 13 6 0.000068436 -0.000019823 0.000029287 14 6 0.000129642 0.000064045 0.000045930 15 6 0.000084387 -0.000030418 -0.000018584 16 6 0.000335186 0.000229768 0.000003464 17 1 0.000006637 -0.000013456 -0.000012762 18 1 0.000021170 -0.000048080 -0.000064451 19 1 0.000023252 -0.000028987 0.000062875 20 1 -0.000062254 -0.000022674 0.000077079 21 1 0.000008260 -0.000001221 -0.000067450 22 1 0.000012584 0.000011201 -0.000034171 23 1 -0.000063513 0.000023524 -0.000037362 24 1 0.000001918 0.000031228 -0.000024029 25 1 0.000003417 0.000006253 -0.000003307 26 1 -0.000003779 0.000007300 0.000012300 27 1 -0.000028834 0.000008268 0.000017154 28 1 -0.000022469 0.000010910 0.000037139 29 1 -0.000012551 0.000011770 -0.000002864 30 1 -0.000025416 0.000003107 -0.000004113 31 1 -0.000016342 -0.000047378 -0.000021290 32 1 0.000025664 0.000012484 -0.000009432 33 1 0.000009650 0.000016471 0.000035884 34 1 0.000018624 -0.000019776 0.000014489 35 1 0.000011135 0.000025127 -0.000034169 36 1 -0.000046220 -0.000000287 -0.000011523 37 1 0.000020565 -0.000056442 -0.000064170 38 1 -0.000061859 -0.000168259 -0.000092380 39 1 0.000168890 0.000095080 0.000000308 40 1 -0.000097540 -0.000069141 -0.000073594 41 1 0.000076646 -0.000073793 0.000008170 42 1 -0.000019101 0.000087517 0.000068445 ------------------------------------------------------------------- Cartesian Forces: Max 0.010091051 RMS 0.001481403 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000207( 1) 3 N 2 0.000001( 2) 1 0.000659( 42) 4 C 3 -0.000018( 3) 2 0.000790( 43) 1 0.000289( 82) 0 5 C 4 -0.000224( 4) 3 0.000123( 44) 2 0.000011( 83) 0 6 C 1 -0.000045( 5) 2 0.000781( 45) 3 -0.000118( 84) 0 7 C 6 -0.000054( 6) 1 -0.000383( 46) 2 0.000034( 85) 0 8 Si 7 0.000264( 7) 6 0.000436( 47) 1 -0.000605( 86) 0 9 C 8 -0.000026( 8) 7 0.000708( 48) 6 -0.000080( 87) 0 10 C 8 -0.000015( 9) 7 0.000077( 49) 6 0.000069( 88) 0 11 C 8 -0.000041( 10) 7 0.000486( 50) 6 -0.000158( 89) 0 12 Si 7 0.000132( 11) 6 -0.000248( 51) 1 0.022472( 90) 0 13 C 12 -0.000048( 12) 7 0.000254( 52) 6 -0.000050( 91) 0 14 C 12 -0.000037( 13) 7 0.000220( 53) 6 -0.000218( 92) 0 15 C 12 0.000026( 14) 7 0.000782( 54) 6 0.000312( 93) 0 16 C 3 -0.000006( 15) 2 0.000775( 55) 1 -0.000601( 94) 0 17 H 1 0.000000( 16) 2 0.000029( 56) 3 -0.000024( 95) 0 18 H 2 -0.000052( 17) 1 -0.000087( 57) 6 0.000082( 96) 0 19 H 4 0.000054( 18) 3 -0.000079( 58) 2 0.000053( 97) 0 20 H 5 -0.000090( 19) 4 -0.000086( 59) 3 0.000040( 98) 0 21 H 7 0.000016( 20) 6 0.000135( 60) 1 -0.000018( 99) 0 22 H 9 0.000020( 21) 8 -0.000067( 61) 7 -0.000001( 100) 0 23 H 9 -0.000057( 22) 8 0.000103( 62) 7 0.000030( 101) 0 24 H 9 -0.000022( 23) 8 0.000013( 63) 7 -0.000061( 102) 0 25 H 10 0.000005( 24) 8 -0.000005( 64) 7 0.000011( 103) 0 26 H 10 0.000001( 25) 8 -0.000022( 65) 7 0.000020( 104) 0 27 H 10 -0.000031( 26) 8 0.000029( 66) 7 0.000008( 105) 0 28 H 11 0.000004( 27) 8 -0.000040( 67) 7 0.000078( 106) 0 29 H 11 -0.000010( 28) 8 0.000008( 68) 7 0.000025( 107) 0 30 H 11 -0.000015( 29) 8 -0.000021( 69) 7 -0.000035( 108) 0 31 H 13 0.000013( 30) 12 0.000039( 70) 7 0.000096( 109) 0 32 H 13 0.000011( 31) 12 0.000003( 71) 7 0.000052( 110) 0 33 H 13 -0.000027( 32) 12 -0.000058( 72) 7 0.000021( 111) 0 34 H 14 0.000015( 33) 12 0.000047( 73) 7 0.000029( 112) 0 35 H 14 -0.000015( 34) 12 -0.000054( 74) 7 0.000061( 113) 0 36 H 14 -0.000018( 35) 12 -0.000012( 75) 7 0.000082( 114) 0 37 H 15 0.000004( 36) 12 -0.000077( 76) 7 0.000153( 115) 0 38 H 15 -0.000170( 37) 12 -0.000222( 77) 7 -0.000013( 116) 0 39 H 15 0.000108( 38) 12 0.000328( 78) 7 -0.000043( 117) 0 40 H 16 -0.000022( 39) 3 -0.000134( 79) 2 0.000235( 118) 0 41 H 16 0.000068( 40) 3 -0.000033( 80) 2 -0.000156( 119) 0 42 H 16 -0.000048( 41) 3 0.000180( 81) 2 -0.000099( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.022472094 RMS 0.002063296 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 16 out of a maximum of 130 on scan point 9 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 14 15 16 Trust test= 1.00D+00 RLast= 2.32D-01 DXMaxT set to 5.66D-01 Eigenvalues --- 0.00026 0.00192 0.00224 0.00561 0.00620 Eigenvalues --- 0.00754 0.01119 0.02297 0.03595 0.04092 Eigenvalues --- 0.05130 0.06650 0.07592 0.07718 0.07806 Eigenvalues --- 0.07980 0.08026 0.08168 0.08271 0.08300 Eigenvalues --- 0.08397 0.08684 0.09213 0.09300 0.09544 Eigenvalues --- 0.09832 0.10597 0.13061 0.13231 0.15886 Eigenvalues --- 0.16854 0.17695 0.17831 0.18321 0.18588 Eigenvalues --- 0.18699 0.19332 0.19606 0.19881 0.20079 Eigenvalues --- 0.20556 0.20880 0.21273 0.21794 0.22216 Eigenvalues --- 0.23085 0.24330 0.26346 0.27649 0.28291 Eigenvalues --- 0.29936 0.30120 0.30233 0.30637 0.31115 Eigenvalues --- 0.31471 0.31639 0.31745 0.32340 0.32480 Eigenvalues --- 0.32697 0.32958 0.33132 0.33599 0.33757 Eigenvalues --- 0.33796 0.34124 0.34221 0.34563 0.35098 Eigenvalues --- 0.35138 0.35756 0.36185 0.36403 0.37624 Eigenvalues --- 0.37884 0.38335 0.38352 0.38380 0.38405 Eigenvalues --- 0.38443 0.38502 0.38524 0.38560 0.38587 Eigenvalues --- 0.38616 0.38758 0.38987 0.39199 0.39289 Eigenvalues --- 0.39465 0.39557 0.39877 0.40074 0.40580 Eigenvalues --- 0.40761 0.41155 0.41245 0.41315 0.41555 Eigenvalues --- 0.41621 0.43938 0.44745 0.46605 0.47271 Eigenvalues --- 0.49070 0.49713 0.50374 0.51851 0.56244 Eigenvalues --- 0.58184 0.60405 0.61853 0.76032 0.84094 Eigenvalues --- 0.96110 2.12053 3.47140 24.160201000.00000 RFO step: Lambda=-2.62562291D-05. Quartic linear search produced a step of 0.01143. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.56757 0.00021 -0.00001 -0.00019 -0.00020 2.56738 r2 2.55080 0.00000 0.00001 0.00000 0.00001 2.55081 r3 2.53265 -0.00002 -0.00002 -0.00025 -0.00027 2.53238 r4 2.58307 -0.00022 0.00001 0.00021 0.00022 2.58328 r5 2.66366 -0.00004 0.00001 0.00031 0.00033 2.66399 r6 2.84524 -0.00005 0.00000 -0.00065 -0.00065 2.84459 r7 3.72476 0.00026 -0.00001 0.00110 0.00109 3.72584 r8 3.56765 -0.00003 0.00000 -0.00050 -0.00049 3.56716 r9 3.55279 -0.00002 0.00000 -0.00021 -0.00020 3.55259 r10 3.55504 -0.00004 0.00000 -0.00004 -0.00004 3.55500 r11 3.65977 0.00013 0.00000 0.00020 0.00019 3.65996 r12 3.55409 -0.00005 0.00000 -0.00035 -0.00035 3.55374 r13 3.56537 -0.00004 0.00000 0.00020 0.00019 3.56557 r14 3.58036 0.00003 0.00000 0.00011 0.00011 3.58047 r15 2.82461 -0.00001 0.00000 -0.00010 -0.00010 2.82452 r16 2.01701 0.00000 0.00000 0.00016 0.00016 2.01717 r17 2.02090 -0.00005 0.00000 0.00005 0.00006 2.02096 r18 2.01972 0.00005 0.00000 0.00001 0.00001 2.01973 r19 2.01327 -0.00009 0.00000 -0.00033 -0.00033 2.01294 r20 2.06669 0.00002 0.00000 0.00020 0.00020 2.06689 r21 2.05809 0.00002 0.00000 0.00012 0.00012 2.05822 r22 2.05298 -0.00006 0.00000 -0.00008 -0.00008 2.05290 r23 2.05302 -0.00002 0.00000 -0.00016 -0.00016 2.05287 r24 2.05688 0.00001 0.00000 0.00002 0.00002 2.05690 r25 2.05709 0.00000 0.00000 0.00001 0.00001 2.05710 r26 2.04971 -0.00003 0.00000 -0.00002 -0.00002 2.04969 r27 2.05760 0.00000 0.00000 0.00004 0.00004 2.05764 r28 2.04925 -0.00001 0.00000 -0.00001 -0.00001 2.04924 r29 2.05479 -0.00002 0.00000 -0.00010 -0.00010 2.05469 r30 2.05742 0.00001 0.00000 0.00002 0.00002 2.05744 r31 2.05101 0.00001 0.00000 0.00015 0.00015 2.05116 r32 2.05511 -0.00003 0.00000 -0.00010 -0.00010 2.05501 r33 2.05694 0.00001 0.00000 0.00005 0.00005 2.05698 r34 2.05610 -0.00001 0.00000 -0.00001 -0.00001 2.05608 r35 2.05548 -0.00002 0.00000 -0.00011 -0.00011 2.05537 r36 2.05687 0.00000 0.00000 0.00004 0.00004 2.05691 r37 2.04995 -0.00017 0.00000 -0.00041 -0.00040 2.04955 r38 2.05564 0.00011 0.00000 0.00031 0.00030 2.05595 r39 2.03935 -0.00002 0.00001 0.00018 0.00019 2.03953 r40 2.03655 0.00007 0.00000 0.00011 0.00011 2.03666 r41 2.03986 -0.00005 -0.00001 -0.00024 -0.00025 2.03961 a1 2.11694 0.00066 0.00000 -0.00029 -0.00029 2.11665 a2 2.08431 0.00079 0.00000 -0.00004 -0.00003 2.08428 a3 2.12303 0.00012 0.00000 0.00027 0.00027 2.12329 a4 2.11415 0.00078 -0.00001 0.00045 0.00044 2.11459 a5 2.09909 -0.00038 0.00001 -0.00192 -0.00191 2.09718 a6 1.95744 0.00044 -0.00001 0.00150 0.00149 1.95892 a7 1.96419 0.00071 -0.00002 0.00222 0.00221 1.96640 a8 1.86153 0.00008 0.00000 -0.00025 -0.00025 1.86128 a9 1.95980 0.00049 -0.00001 0.00120 0.00119 1.96099 a10 2.03077 -0.00025 0.00000 -0.00048 -0.00048 2.03029 a11 1.90494 0.00025 0.00000 0.00007 0.00007 1.90501 a12 1.87344 0.00022 0.00000 -0.00019 -0.00019 1.87325 a13 1.97648 0.00078 -0.00004 0.00348 0.00344 1.97992 a14 2.08321 0.00078 -0.00006 -0.00049 -0.00055 2.08266 a15 2.07185 0.00003 0.00000 0.00017 0.00018 2.07203 a16 2.13135 -0.00009 0.00001 0.00022 0.00023 2.13159 a17 2.04050 -0.00008 0.00001 -0.00008 -0.00007 2.04043 a18 2.05794 -0.00009 0.00000 -0.00046 -0.00046 2.05748 a19 1.86766 0.00014 0.00000 0.00094 0.00094 1.86860 a20 1.87500 -0.00007 0.00001 -0.00170 -0.00169 1.87331 a21 1.97965 0.00010 0.00000 0.00044 0.00044 1.98009 a22 1.98137 0.00001 -0.00001 0.00120 0.00119 1.98256 a23 1.91231 -0.00001 0.00001 -0.00039 -0.00039 1.91192 a24 1.94383 -0.00002 -0.00001 0.00057 0.00056 1.94439 a25 1.98177 0.00003 0.00000 -0.00032 -0.00031 1.98146 a26 1.89153 -0.00004 0.00001 -0.00113 -0.00112 1.89041 a27 1.99503 0.00001 -0.00001 0.00082 0.00082 1.99585 a28 1.95275 -0.00002 0.00000 0.00012 0.00012 1.95287 a29 1.89514 0.00004 0.00000 0.00026 0.00026 1.89540 a30 1.98863 0.00000 0.00000 0.00023 0.00022 1.98885 a31 1.95426 -0.00006 0.00000 -0.00057 -0.00056 1.95369 a32 1.92501 0.00005 0.00000 0.00021 0.00021 1.92522 a33 1.93976 -0.00005 0.00001 -0.00063 -0.00062 1.93913 a34 1.97595 -0.00001 0.00000 0.00046 0.00046 1.97641 a35 1.93974 -0.00008 0.00001 -0.00215 -0.00214 1.93761 a36 1.99994 -0.00022 0.00002 -0.00330 -0.00328 1.99666 a37 1.90752 0.00033 -0.00002 0.00528 0.00526 1.91277 a38 1.90341 -0.00013 0.00000 -0.00031 -0.00031 1.90310 a39 1.89955 -0.00003 0.00001 0.00014 0.00014 1.89969 a40 1.90302 0.00018 -0.00002 0.00009 0.00007 1.90309 d1 -0.00151 0.00029 0.00001 0.00002 0.00003 -0.00148 d2 -0.00265 0.00001 0.00000 -0.00077 -0.00078 -0.00343 d3 0.01654 -0.00012 -0.00001 -0.00008 -0.00008 0.01646 d4 3.18612 0.00003 -0.00003 0.00260 0.00256 3.18868 d6 5.87763 -0.00008 -0.00003 0.00471 0.00468 5.88231 d7 3.81668 0.00007 -0.00002 0.00342 0.00340 3.82007 d8 1.68807 -0.00016 -0.00003 0.00394 0.00392 1.69199 d10 3.09002 -0.00005 -0.00001 -0.00441 -0.00442 3.08560 d11 1.05040 -0.00022 -0.00002 -0.00304 -0.00306 1.04734 d12 5.23322 0.00031 -0.00003 -0.00048 -0.00051 5.23271 d13 3.15537 -0.00060 -0.00023 -0.01126 -0.01149 3.14388 d14 3.13804 -0.00002 -0.00002 -0.00098 -0.00100 3.13704 d15 3.15168 0.00008 0.00000 0.00062 0.00062 3.15230 d16 3.13906 0.00005 0.00001 -0.00056 -0.00055 3.13851 d17 3.13578 0.00004 0.00003 0.00071 0.00074 3.13652 d18 5.47324 -0.00002 0.00003 -0.00387 -0.00384 5.46940 d19 3.07374 0.00000 0.00007 -0.00336 -0.00330 3.07044 d20 1.01463 0.00003 0.00006 -0.00260 -0.00254 1.01209 d21 5.12627 -0.00006 0.00007 -0.00393 -0.00386 5.12242 d22 3.11537 0.00001 0.00011 -0.00452 -0.00441 3.11096 d23 1.05045 0.00002 0.00011 -0.00465 -0.00454 1.04591 d24 5.20854 0.00001 0.00011 -0.00511 -0.00500 5.20354 d25 3.06749 0.00008 0.00001 -0.00023 -0.00022 3.06726 d26 0.98495 0.00003 0.00001 -0.00025 -0.00024 0.98471 d27 5.12098 -0.00003 0.00002 -0.00136 -0.00134 5.11964 d28 3.26372 0.00010 -0.00013 0.01259 0.01246 3.27618 d29 1.18313 0.00005 -0.00013 0.01184 0.01171 1.19485 d30 5.32171 0.00002 -0.00012 0.01193 0.01180 5.33352 d31 3.11170 0.00003 -0.00011 0.01774 0.01764 3.12933 d32 1.03860 0.00006 -0.00011 0.01818 0.01807 1.05667 d33 5.20797 0.00008 -0.00011 0.01867 0.01856 5.22652 d34 1.89317 0.00015 0.00023 0.00349 0.00372 1.89689 d35 -0.25184 -0.00001 0.00023 0.00611 0.00634 -0.24551 d36 3.94009 -0.00004 0.00023 0.00479 0.00502 3.94512 d37 -0.96477 0.00024 -0.00147 -0.07776 -0.07923 -1.04400 d38 3.23466 -0.00016 -0.00153 -0.08000 -0.08153 3.15313 d39 1.14518 -0.00010 -0.00146 -0.07756 -0.07902 1.06616 d5 7.40837 -0.00060 0.00003 -0.00349 -0.00346 7.40491 d9 3.40339 0.02247 0.00000 0.00000 0.00000 3.40339 Item Value Threshold Converged? Maximum Force 0.000790 0.002500 YES RMS Force 0.000222 0.001667 YES Maximum Displacement 0.081532 0.010000 NO RMS Displacement 0.013256 0.006667 NO Predicted change in Energy=-1.331378D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.358597( 1) 3 3 N 2 1.349830( 2) 1 121.275( 42) 4 4 C 3 1.340076( 3) 2 119.420( 43) 1 -0.085( 82) 0 5 5 C 4 1.367015( 4) 3 121.656( 44) 2 -0.196( 83) 0 6 6 C 1 1.409723( 5) 2 121.157( 45) 3 0.943( 84) 0 7 7 C 6 1.505293( 6) 1 120.159( 46) 2 182.698( 85) 0 8 8 Si 7 1.971631( 7) 6 112.238( 47) 1 424.270( 86) 0 9 9 C 8 1.887657( 8) 7 112.666( 48) 6 337.031( 87) 0 10 10 C 8 1.879950( 9) 7 106.644( 49) 6 218.874( 88) 0 11 11 C 8 1.881223( 10) 7 112.356( 50) 6 96.944( 89) 0 12 12 Si 7 1.936768( 11) 6 116.327( 51) 1 195.000( 90) 0 13 13 C 12 1.880558( 12) 7 109.149( 52) 6 176.792( 91) 0 14 14 C 12 1.886817( 13) 7 107.330( 53) 6 60.008( 92) 0 15 15 C 12 1.894704( 14) 7 113.441( 54) 6 299.812( 93) 0 16 16 C 3 1.494670( 15) 2 119.328( 55) 1 180.131( 94) 0 17 17 H 1 1.067439( 16) 2 118.718( 56) 3 179.739( 95) 0 18 18 H 2 1.069445( 17) 1 122.131( 57) 6 180.613( 96) 0 19 19 H 4 1.068793( 18) 3 116.908( 58) 2 179.823( 97) 0 20 20 H 5 1.065203( 19) 4 117.885( 59) 3 179.709( 98) 0 21 21 H 7 1.093750( 20) 6 107.063( 60) 1 313.373( 99) 0 22 22 H 9 1.089162( 21) 8 107.333( 61) 7 175.923(100) 0 23 23 H 9 1.086350( 22) 8 113.451( 62) 7 57.989(101) 0 24 24 H 9 1.086330( 23) 8 113.593( 63) 7 293.493(102) 0 25 25 H 10 1.088465( 24) 8 109.545( 64) 7 178.245(103) 0 26 26 H 10 1.088572( 25) 8 111.405( 65) 7 59.926(104) 0 27 27 H 10 1.084650( 26) 8 113.529( 66) 7 298.141(105) 0 28 28 H 11 1.088856( 27) 8 108.313( 67) 7 175.741(106) 0 29 29 H 11 1.084409( 28) 8 114.354( 68) 7 56.419(107) 0 30 30 H 11 1.087297( 29) 8 111.891( 69) 7 293.334(108) 0 31 31 H 13 1.088751( 30) 12 108.599( 70) 7 187.711(109) 0 32 32 H 13 1.085426( 31) 12 113.953( 71) 7 68.460(110) 0 33 33 H 13 1.087465( 32) 12 111.938( 72) 7 305.588(111) 0 34 34 H 14 1.088509( 33) 12 110.307( 73) 7 179.297(112) 0 35 35 H 14 1.088033( 34) 12 111.104( 74) 7 60.543(113) 0 36 36 H 14 1.087655( 35) 12 113.240( 75) 7 299.458(114) 0 37 37 H 15 1.088468( 36) 12 111.017( 76) 7 108.684(115) 0 38 38 H 15 1.084573( 37) 12 114.400( 77) 7 -14.066(116) 0 39 39 H 15 1.087960( 38) 12 109.594( 78) 7 226.039(117) 0 40 40 H 16 1.079275( 39) 3 109.040( 79) 2 -59.817(118) 0 41 41 H 16 1.077754( 40) 3 108.844( 80) 2 180.661(119) 0 42 42 H 16 1.079315( 41) 3 109.039( 81) 2 61.087(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.358597 3 7 0 1.153675 0.000000 2.059364 4 6 0 2.322265 -0.001726 1.403469 5 6 0 2.378352 -0.007482 0.037618 6 6 0 1.206210 -0.019850 -0.729371 7 6 0 1.181757 0.041825 -2.233202 8 14 0 0.445184 1.745495 -2.898256 9 6 0 -0.667174 2.599637 -1.634788 10 6 0 -0.603792 1.328298 -4.401522 11 6 0 1.791207 2.984952 -3.335257 12 14 0 2.824598 -0.438749 -3.139400 13 6 0 2.541606 -0.387798 -4.997846 14 6 0 3.230722 -2.218073 -2.660708 15 6 0 4.291751 0.667453 -2.677143 16 6 0 1.102873 -0.002982 3.553167 17 1 0 -0.936126 -0.004264 -0.512910 18 1 0 -0.905627 0.005206 1.927390 19 1 0 3.210540 0.001285 1.997840 20 1 0 3.339501 -0.003781 -0.421551 21 1 0 0.428164 -0.675030 -2.571587 22 1 0 -0.964480 3.557572 -2.059339 23 1 0 -0.168614 2.811421 -0.693119 24 1 0 -1.583644 2.055666 -1.424331 25 1 0 -1.060841 2.236542 -4.790050 26 1 0 -1.413180 0.647233 -4.144557 27 1 0 -0.039836 0.879233 -5.211930 28 1 0 1.318015 3.866939 -3.763971 29 1 0 2.511835 2.625095 -4.061303 30 1 0 2.338731 3.315652 -2.456013 31 1 0 3.423160 -0.789787 -5.494479 32 1 0 2.381124 0.610743 -5.391941 33 1 0 1.698748 -1.006129 -5.297575 34 1 0 4.143900 -2.543421 -3.155790 35 1 0 2.438210 -2.897140 -2.968292 36 1 0 3.378990 -2.351680 -1.591521 37 1 0 5.008750 0.127734 -2.061205 38 1 0 4.018940 1.579638 -2.157729 39 1 0 4.822205 0.965687 -3.578992 40 1 0 0.577219 0.877651 3.889336 41 1 0 2.110355 0.009236 3.935770 42 1 0 0.598966 -0.897333 3.886538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358597 0.000000 3 N 2.360497 1.349830 0.000000 4 C 2.713419 2.322699 1.340076 0.000000 5 C 2.378661 2.720588 2.363757 1.367015 0.000000 6 C 1.409723 2.411421 2.789301 2.407263 1.400836 7 C 2.526953 3.781444 4.292861 3.811565 2.567273 8 Si 3.412452 4.622309 5.303462 5.008100 3.928031 9 C 3.142573 4.020397 4.870356 4.993481 4.343874 10 C 4.637061 5.942046 6.826134 6.635412 5.512118 11 C 4.821027 5.843854 6.198251 5.626526 4.547052 12 Si 4.245785 5.329431 5.478287 4.591404 3.237062 13 C 5.620374 6.856713 7.202843 6.416697 5.052443 14 C 4.736747 5.613575 5.613648 4.717523 3.590851 15 C 5.102129 5.928897 5.720796 4.580182 3.389183 16 C 3.720394 2.456109 1.494670 2.471461 3.739780 17 H 1.067439 2.092579 3.314193 3.780162 3.359889 18 H 2.129559 1.069445 2.063533 3.270142 3.788920 19 H 3.781393 3.273561 2.057786 1.068793 2.129574 20 H 3.366004 3.784337 3.306476 2.089371 1.065203 21 H 2.692963 4.010653 4.735793 4.454439 3.325177 22 H 4.222252 5.026811 5.840087 5.955026 5.318022 23 H 2.900506 3.484546 4.150747 4.302785 3.868750 24 H 2.960136 3.805047 4.884138 5.242656 4.700136 25 H 5.391853 6.628225 7.537949 7.403711 6.337986 26 H 4.426437 5.718452 6.745094 6.719769 5.682865 27 H 5.285721 6.629213 7.420865 7.079486 5.847362 28 H 5.554985 6.552182 6.992242 6.532804 5.530599 29 H 5.449277 6.525010 6.796932 6.066289 4.873338 30 H 4.742911 5.569063 5.725953 5.089290 4.154874 31 H 6.521586 7.701068 7.926845 7.029559 5.683988 32 H 5.925858 7.184186 7.576384 6.823210 5.464643 33 H 5.653524 6.942814 7.445398 6.804527 5.470232 34 H 5.796543 6.634802 6.527501 5.528600 4.443647 35 H 4.811345 5.749805 5.943128 5.244918 4.170036 36 H 4.413719 5.064699 4.879691 3.950812 3.025002 37 H 5.417791 6.066213 5.644201 4.386106 3.367838 38 H 4.827311 5.568814 5.337497 4.249889 3.167022 39 H 6.082384 6.968931 6.795714 5.657784 4.472063 40 H 4.028695 2.740090 2.109827 3.161965 4.343187 41 H 4.465866 3.330991 2.106233 2.541175 3.907389 42 H 4.033503 2.748536 2.109852 3.152380 4.332694 6 7 8 9 10 6 C 0.000000 7 C 1.505293 0.000000 8 Si 2.898218 1.971631 0.000000 9 C 3.345305 3.212328 1.887657 0.000000 10 C 4.310255 3.089468 1.879950 3.045511 0.000000 11 C 4.020162 3.201242 1.881223 3.013918 3.101200 12 Si 2.933069 1.936768 3.238933 4.867044 4.058233 13 C 4.487599 3.110791 3.654340 5.525504 3.632370 14 C 3.558214 3.080285 4.850312 6.281436 5.505513 15 C 3.713053 3.203210 4.000894 5.423171 5.232260 16 C 4.283818 5.787080 6.716442 6.068078 8.243912 17 H 2.153300 2.728911 3.264897 2.848025 4.124012 18 H 3.393946 4.655002 5.304730 4.413281 6.472774 19 H 3.384593 4.692475 5.887379 5.914735 7.567161 20 H 2.155445 2.817804 4.191791 4.929825 5.758833 21 H 2.104371 1.093750 2.442529 3.577821 2.902915 22 H 4.390747 4.122746 2.444290 1.089162 3.253548 23 H 3.147627 3.444709 2.524990 1.086350 4.017622 24 H 3.545986 3.515291 2.526816 1.086330 3.217583 25 H 5.169133 4.047654 2.467412 3.200389 1.088465 26 H 4.355422 3.279253 2.492581 3.266091 1.088572 27 H 4.738598 3.326615 2.517686 4.018617 1.084650 28 H 4.932385 4.122295 2.451901 3.174972 3.247231 29 H 4.449962 3.432833 2.529312 3.999340 3.391837 30 H 3.922941 3.479393 2.499298 3.197273 4.048829 31 H 5.311678 4.043686 4.694292 6.566296 4.679442 32 H 4.849498 3.426337 3.354697 5.231063 3.225762 33 H 4.699343 3.279614 3.859999 5.658193 3.399140 34 H 4.570114 4.038435 5.669359 7.204924 6.251610 35 H 3.848296 3.279717 5.052833 6.452612 5.400208 36 H 3.301773 3.311865 5.205922 6.394440 6.107446 37 H 4.031733 3.831819 4.913649 6.205502 6.198311 38 H 3.536951 3.228029 3.653440 4.824265 5.144650 39 H 4.708189 3.989678 4.497757 6.048389 5.499953 40 H 4.746956 6.208827 6.844121 5.918589 8.386668 41 H 4.752038 6.238554 7.245088 6.742103 8.866620 42 H 4.737651 6.218752 7.282968 6.657098 8.665564 11 12 13 14 15 11 C 0.000000 12 Si 3.581617 0.000000 13 C 3.834415 1.880558 0.000000 14 C 5.440467 1.886817 3.047458 0.000000 15 C 3.472267 1.894704 3.092285 3.074461 0.000000 16 C 7.540022 6.924210 8.679738 6.931566 7.031016 17 H 4.933498 4.607632 5.688266 5.184265 5.697877 18 H 6.621726 6.307459 7.745758 6.565287 6.975173 19 H 6.273651 5.170476 7.038358 5.160235 4.844405 20 H 4.451901 2.800184 4.661178 3.150991 2.538707 21 H 3.979516 2.474093 3.230460 3.200508 4.091541 22 H 3.090254 5.611971 6.040977 7.163758 6.030127 23 H 3.294223 5.050466 6.009240 6.381434 5.331773 24 H 3.988086 5.347538 5.979816 6.555271 6.165788 25 H 3.287965 4.997845 4.461834 6.541804 5.964618 26 H 4.048209 4.488703 4.176089 5.654875 5.890667 27 H 3.362837 3.773253 2.883582 5.176735 5.023211 28 H 1.088856 4.604218 4.595912 6.473253 4.501224 29 H 1.084409 3.214788 3.155238 5.092616 2.986028 30 H 1.087297 3.846896 4.496400 5.608891 3.297900 31 H 4.644800 2.455178 1.088751 3.179197 3.288675 32 H 3.196063 2.524291 1.085426 4.022891 3.320217 33 H 4.448367 2.499435 1.087465 3.281588 4.048605 34 H 6.010847 2.484044 3.256874 1.088509 3.249719 35 H 5.928936 2.494446 3.229021 1.088033 4.028238 36 H 5.834493 2.522417 4.020086 1.087655 3.335697 37 H 4.487704 2.500786 3.869940 3.003930 1.088468 38 H 2.885182 2.542443 3.757603 3.911123 1.084573 39 H 3.650177 2.481152 3.007690 3.675920 1.087960 40 H 7.622941 7.495782 9.189242 7.715417 7.547223 41 H 7.862860 7.125227 8.952826 7.051925 6.994451 42 H 8.285403 7.384277 9.108554 7.178922 7.692017 16 17 18 19 20 16 C 0.000000 17 H 4.548680 0.000000 18 H 2.584045 2.440509 0.000000 19 H 2.619412 4.847549 4.116772 0.000000 20 H 4.560799 4.276603 4.851671 2.422831 0.000000 21 H 6.198346 2.559173 4.741573 5.392466 3.680912 22 H 6.960727 3.883159 5.340110 6.821926 5.821498 23 H 5.250570 2.923976 3.909616 5.153330 4.506216 24 H 6.019210 2.343775 3.987246 6.238264 5.429939 25 H 8.905414 4.830186 7.080039 8.325655 6.592863 26 H 8.124546 3.720335 6.126855 7.715250 6.072279 27 H 8.883187 4.864637 7.244544 7.957168 5.928522 28 H 8.280283 5.535048 7.228358 7.191898 5.499150 29 H 8.177537 5.602950 7.376131 6.639712 4.565503 30 H 6.975021 5.051948 6.379587 5.619776 4.019852 31 H 9.373510 6.666067 8.628705 7.536966 5.134141 32 H 9.056796 5.931891 8.046243 7.461115 5.099109 33 H 8.927317 5.553315 7.746334 7.518210 5.241410 34 H 7.791776 6.264088 7.604732 5.822937 3.817446 35 H 7.258698 5.077773 6.600952 5.801709 3.958503 36 H 6.096303 5.029313 6.024582 4.295153 2.623551 37 H 6.840623 6.144606 7.134687 4.441328 2.343534 38 H 6.604731 5.455901 6.589264 4.518126 2.446052 39 H 8.101818 6.595456 8.003177 5.884607 3.620458 40 H 1.079275 4.737906 2.609449 3.358594 5.195273 41 H 1.077754 5.391843 3.623499 2.228462 4.527384 42 H 1.079315 4.744388 2.629950 3.345895 5.183493 21 22 23 24 25 21 H 0.000000 22 H 4.485173 0.000000 23 H 4.005013 1.748342 0.000000 24 H 3.580540 1.744225 1.762994 0.000000 25 H 3.951704 3.034994 4.232186 3.410880 0.000000 26 H 2.759196 3.608260 4.259705 3.067959 1.751202 27 H 3.099382 4.238784 4.916257 4.255965 1.750063 28 H 4.779445 2.865529 3.571318 4.144182 3.061043 29 H 4.177531 4.118511 4.308617 4.904163 3.666887 30 H 4.425965 3.335727 3.106255 4.246993 4.262546 31 H 4.186462 7.067609 6.994469 7.052006 5.455378 32 H 3.663559 5.566246 5.781270 5.792160 3.853910 33 H 3.025726 6.197283 6.265919 5.928803 4.288103 34 H 4.199866 8.032426 7.303209 7.546808 7.253150 35 H 3.022487 7.353080 6.675298 6.564252 6.474322 36 H 3.532571 7.348731 6.328525 6.639306 7.141041 37 H 4.678321 6.887907 5.989902 6.897984 6.980946 38 H 4.260104 5.362497 4.604127 5.670399 5.758890 39 H 4.797334 6.520194 6.053369 6.845840 6.139378 40 H 6.646545 6.704144 5.029377 5.855946 8.936530 41 H 6.756010 7.614895 5.871333 6.823795 9.547633 42 H 6.464207 7.592364 5.942835 6.456726 9.373330 26 27 28 29 30 26 H 0.000000 27 H 1.754760 0.000000 28 H 4.239196 3.587022 0.000000 29 H 4.395977 3.298939 1.748081 0.000000 30 H 4.903925 4.380502 1.748294 1.756072 0.000000 31 H 5.222787 3.854583 5.395498 3.813913 5.221388 32 H 3.994251 2.442446 3.792532 2.417705 3.992243 33 H 3.707715 2.566048 5.122860 3.921131 5.211702 34 H 6.483754 5.783245 7.031944 5.495193 6.170661 35 H 5.364642 5.043374 6.902225 5.629846 6.234670 36 H 6.202932 5.935868 6.902056 5.623173 5.826503 37 H 6.771367 5.998337 5.522915 4.058545 4.177044 38 H 5.858737 5.127609 3.886741 2.643471 2.434301 39 H 6.269075 5.129659 4.553112 2.885147 3.598759 40 H 8.279989 9.122160 8.249711 8.367135 7.022124 41 H 8.838213 9.437193 8.648450 8.423602 7.199960 42 H 8.422167 9.292275 9.041328 8.901390 7.810504 31 32 33 34 35 31 H 0.000000 32 H 1.748668 0.000000 33 H 1.749049 1.757503 0.000000 34 H 3.010675 4.249295 3.595730 0.000000 35 H 3.434047 4.264103 3.090029 1.752042 0.000000 36 H 4.204110 4.920862 4.285855 1.751796 1.754449 37 H 3.891441 4.269838 4.766114 3.013495 4.071897 38 H 4.135581 3.752509 4.682746 4.243979 4.816353 39 H 2.950950 3.061314 4.074011 3.599033 4.580155 40 H 9.946643 9.458722 9.444881 8.605739 8.046079 41 H 9.554658 9.351006 9.298120 7.806509 7.498038 42 H 9.797506 9.567683 9.250367 8.054225 7.373652 36 37 38 39 40 36 H 0.000000 37 H 3.004033 0.000000 38 H 4.023107 1.759848 0.000000 39 H 4.127691 1.743744 1.744179 0.000000 40 H 6.951136 7.457196 6.993227 8.590901 0.000000 41 H 6.142825 6.661714 6.575682 8.046153 1.762613 42 H 6.312907 7.474797 7.373247 8.777285 1.775119 41 42 41 H 0.000000 42 H 1.763118 0.000000 Interatomic angles: C1-C2-N3=121.2754 C2-N3-C4=119.4204 N3-C4-C5=121.6557 C2-C1-C6=121.1571 C1-C6-C7=120.1594 C6-C7-Si8=112.2381 C7-Si8-C9=112.6663 C7-Si8-C10=106.6437 C9-Si8-C10=107.8681 C7-Si8-C11=112.3564 C9-Si8-C11=106.2 C10-Si8-C11=111.0817 C6-C7-Si12=116.3269 Si8-C7-Si12=111.93 C7-Si12-C13=109.1488 C7-Si12-C14=107.3295 C13-Si12-C14=107.9785 C7-Si12-C15=113.4411 C13-Si12-C15=109.9873 C14-Si12-C15=108.7844 C2-N3-C16=119.3275 C4-N3-C16=121.2517 C2-C1-H17=118.7184 C6-C1-H17=120.1136 C1-C2-H18=122.1311 N3-C2-H18=116.5928 N3-C4-H19=116.9078 C5-C4-H19=121.4365 C4-C5-H20=117.8852 C6-C7-H21=107.0627 Si8-C7-H21=101.8047 Si12-C7-H21=106.0842 Si8-C9-H22=107.3328 Si8-C9-H23=113.4509 H22-C9-H23=106.9594 Si8-C9-H24=113.5926 H22-C9-H24=106.5972 H23-C9-H24=108.4732 Si8-C10-H25=109.5452 Si8-C10-H26=111.4052 H25-C10-H26=107.1041 Si8-C10-H27=113.529 H25-C10-H27=107.2831 H26-C10-H27=107.6941 Si8-C11-H28=108.3126 Si8-C11-H29=114.3537 H28-C11-H29=107.0963 Si8-C11-H30=111.8913 H28-C11-H30=106.9096 H29-C11-H30=107.9214 Si12-C13-H31=108.5987 Si12-C13-H32=113.9528 H31-C13-H32=107.0833 Si12-C13-H33=111.9384 H31-C13-H33=106.9719 H32-C13-H33=107.9639 Si12-C14-H34=110.3068 Si12-C14-H35=111.1042 H34-C14-H35=107.2139 Si12-C14-H36=113.2397 H34-C14-H36=107.219 H35-C14-H36=107.489 Si12-C15-H37=111.0167 Si12-C15-H38=114.4 H37-C15-H38=108.1634 Si12-C15-H39=109.5938 H37-C15-H39=106.4888 H38-C15-H39=106.8027 N3-C16-H40=109.0396 N3-C16-H41=108.8444 H40-C16-H41=109.6006 N3-C16-H42=109.0392 H40-C16-H42=110.6416 H41-C16-H42=109.6442 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.776719 0.820914 -1.008313 2 6 0 -3.115851 0.771399 -0.784568 3 7 0 -3.655265 -0.153476 0.037429 4 6 0 -2.855684 -1.041613 0.643799 5 6 0 -1.502656 -1.039155 0.448761 6 6 0 -0.901702 -0.105205 -0.405015 7 6 0 0.583916 0.007230 -0.619970 8 14 0 1.323526 1.670947 0.136570 9 6 0 0.022858 3.026115 0.323745 10 6 0 2.623426 2.282582 -1.076020 11 6 0 2.062261 1.412617 1.847282 12 14 0 1.641630 -1.540902 -0.134580 13 6 0 3.441735 -1.220708 -0.574575 14 6 0 1.034347 -2.987534 -1.182692 15 6 0 1.495744 -2.009755 1.695392 16 6 0 -5.134645 -0.170180 0.250020 17 1 0 -1.394389 1.566688 -1.669426 18 1 0 -3.794720 1.459897 -1.241536 19 1 0 -3.324717 -1.753838 1.288053 20 1 0 -0.923614 -1.769360 0.964675 21 1 0 0.742586 0.158774 -1.691486 22 1 0 0.503931 3.872337 0.812364 23 1 0 -0.817468 2.735574 0.947920 24 1 0 -0.362477 3.392728 -0.623474 25 1 0 3.042771 3.220947 -0.717724 26 1 0 2.191754 2.478302 -2.055991 27 1 0 3.448561 1.591695 -1.211275 28 1 0 2.516313 2.348613 2.168772 29 1 0 2.834252 0.652305 1.890849 30 1 0 1.302499 1.160540 2.583105 31 1 0 4.004239 -2.141175 -0.427239 32 1 0 3.915041 -0.456863 0.034255 33 1 0 3.561044 -0.939380 -1.618222 34 1 0 1.607598 -3.884787 -0.956478 35 1 0 1.161560 -2.783145 -2.243756 36 1 0 -0.014244 -3.225625 -1.019099 37 1 0 0.925427 -2.928613 1.818684 38 1 0 1.044738 -1.245636 2.319102 39 1 0 2.485875 -2.203913 2.102333 40 1 0 -5.441540 0.777988 0.664299 41 1 0 -5.378332 -0.961856 0.939526 42 1 0 -5.624184 -0.348745 -0.695172 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5686313 0.3042966 0.2361384 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1426.1185323605 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.66790027 A.U. after 10 cycles Convg = 0.9791D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000351097 -0.009517126 -0.000486022 2 6 0.000061415 -0.000014138 0.000001930 3 7 -0.000425188 -0.000209440 -0.000009353 4 6 0.000104335 0.000000703 -0.000021401 5 6 0.000027864 0.000102063 0.000071343 6 6 -0.000953826 0.010405278 0.000537553 7 6 0.003127689 0.005554147 0.000025962 8 14 0.000130081 -0.000004022 -0.000062536 9 6 -0.000046840 -0.000023442 0.000054378 10 6 -0.000007384 -0.000021230 0.000002663 11 6 0.000031513 -0.000074440 0.000018309 12 14 -0.001692837 -0.006576373 -0.000382685 13 6 -0.000058510 0.000029088 -0.000028059 14 6 -0.000145528 -0.000037566 0.000004084 15 6 -0.000177533 0.000157519 0.000036867 16 6 0.000375575 0.000137308 0.000033464 17 1 0.000017694 0.000058230 0.000037774 18 1 0.000032356 0.000008722 -0.000069838 19 1 0.000022372 -0.000033212 0.000038472 20 1 0.000112123 -0.000024407 -0.000094289 21 1 -0.000027843 0.000038260 0.000105489 22 1 0.000004543 -0.000000942 0.000029256 23 1 -0.000029984 0.000027783 -0.000011605 24 1 -0.000023061 -0.000047876 0.000000876 25 1 0.000008878 -0.000003167 -0.000009859 26 1 0.000001018 0.000007998 -0.000004873 27 1 0.000015904 -0.000028702 -0.000012443 28 1 0.000022049 0.000003942 -0.000014123 29 1 0.000033551 -0.000031450 -0.000012836 30 1 0.000061861 -0.000039603 0.000050554 31 1 0.000007186 0.000029323 0.000023809 32 1 -0.000002330 0.000008424 -0.000005839 33 1 -0.000032475 -0.000000111 -0.000023672 34 1 -0.000008048 0.000032653 -0.000003990 35 1 -0.000000816 -0.000038274 0.000014431 36 1 0.000015277 -0.000000781 0.000020293 37 1 -0.000036883 0.000062723 0.000065232 38 1 0.000100391 0.000178143 0.000110117 39 1 -0.000179564 -0.000094186 -0.000046188 40 1 -0.000097602 -0.000062878 0.000030106 41 1 0.000016706 -0.000028531 -0.000033011 42 1 -0.000033031 0.000069588 0.000019660 ------------------------------------------------------------------- Cartesian Forces: Max 0.010405278 RMS 0.001511954 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000033( 1) 3 N 2 0.000106( 2) 1 -0.000203( 42) 4 C 3 0.000235( 3) 2 0.000642( 43) 1 0.000238( 82) 0 5 C 4 0.000028( 4) 3 0.000285( 44) 2 0.000174( 83) 0 6 C 1 -0.000266( 5) 2 -0.000677( 45) 3 -0.000161( 84) 0 7 C 6 0.000002( 6) 1 0.000799( 46) 2 -0.000278( 85) 0 8 Si 7 -0.000288( 7) 6 0.000372( 47) 1 0.000744( 86) 0 9 C 8 0.000085( 8) 7 -0.000260( 48) 6 -0.000300( 87) 0 10 C 8 0.000019( 9) 7 -0.000180( 49) 6 -0.000078( 88) 0 11 C 8 0.000004( 10) 7 -0.000878( 50) 6 0.000072( 89) 0 12 Si 7 -0.000224( 11) 6 0.000197( 51) 1 0.020888( 90) 0 13 C 12 0.000048( 12) 7 -0.000282( 52) 6 0.000173( 91) 0 14 C 12 0.000020( 13) 7 -0.000382( 53) 6 0.000130( 92) 0 15 C 12 -0.000009( 14) 7 -0.001092( 54) 6 -0.000694( 93) 0 16 C 3 0.000041( 15) 2 0.000785( 55) 1 -0.000231( 94) 0 17 H 1 -0.000034( 16) 2 -0.000049( 56) 3 0.000103( 95) 0 18 H 2 -0.000065( 17) 1 -0.000085( 57) 6 -0.000015( 96) 0 19 H 4 0.000040( 18) 3 -0.000039( 58) 2 0.000060( 97) 0 20 H 5 0.000142( 19) 4 0.000074( 59) 3 0.000044( 98) 0 21 H 7 -0.000039( 20) 6 -0.000199( 60) 1 0.000101( 99) 0 22 H 9 -0.000013( 21) 8 0.000044( 61) 7 -0.000030( 100) 0 23 H 9 -0.000018( 22) 8 0.000067( 62) 7 0.000038( 101) 0 24 H 9 0.000044( 23) 8 -0.000056( 63) 7 0.000025( 102) 0 25 H 10 -0.000003( 24) 8 0.000010( 64) 7 0.000024( 103) 0 26 H 10 -0.000007( 25) 8 0.000009( 65) 7 0.000009( 104) 0 27 H 10 0.000029( 26) 8 -0.000010( 66) 7 0.000035( 105) 0 28 H 11 -0.000001( 27) 8 0.000047( 67) 7 -0.000025( 106) 0 29 H 11 0.000041( 28) 8 -0.000024( 68) 7 -0.000039( 107) 0 30 H 11 0.000060( 29) 8 -0.000035( 69) 7 0.000121( 108) 0 31 H 13 -0.000016( 30) 12 -0.000041( 70) 7 -0.000056( 109) 0 32 H 13 0.000010( 31) 12 0.000005( 71) 7 -0.000001( 110) 0 33 H 13 0.000032( 32) 12 0.000036( 72) 7 0.000033( 111) 0 34 H 14 -0.000015( 33) 12 -0.000062( 73) 7 0.000007( 112) 0 35 H 14 0.000020( 34) 12 0.000071( 74) 7 -0.000015( 113) 0 36 H 14 0.000022( 35) 12 0.000001( 75) 7 -0.000024( 114) 0 37 H 15 -0.000018( 36) 12 0.000067( 76) 7 -0.000173( 115) 0 38 H 15 0.000177( 37) 12 0.000305( 77) 7 0.000038( 116) 0 39 H 15 -0.000075( 38) 12 -0.000393( 78) 7 0.000063( 117) 0 40 H 16 0.000006( 39) 3 0.000068( 79) 2 0.000222( 118) 0 41 H 16 0.000004( 40) 3 -0.000075( 80) 2 -0.000055( 119) 0 42 H 16 -0.000036( 41) 3 0.000070( 81) 2 -0.000119( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.020888255 RMS 0.001922077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 17 out of a maximum of 130 on scan point 9 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 15 16 17 Trust test= 2.26D-01 RLast= 1.45D-01 DXMaxT set to 2.83D-01 Eigenvalues --- 0.00029 0.00192 0.00230 0.00573 0.00624 Eigenvalues --- 0.00756 0.01120 0.02299 0.03594 0.04093 Eigenvalues --- 0.05130 0.06651 0.07592 0.07718 0.07806 Eigenvalues --- 0.07980 0.08027 0.08170 0.08271 0.08302 Eigenvalues --- 0.08397 0.08690 0.09213 0.09301 0.09546 Eigenvalues --- 0.09833 0.10595 0.13063 0.13232 0.15888 Eigenvalues --- 0.16855 0.17695 0.17831 0.18320 0.18589 Eigenvalues --- 0.18699 0.19332 0.19605 0.19881 0.20079 Eigenvalues --- 0.20556 0.20881 0.21276 0.21793 0.22216 Eigenvalues --- 0.23085 0.24330 0.26346 0.27649 0.28291 Eigenvalues --- 0.29936 0.30120 0.30233 0.30637 0.31115 Eigenvalues --- 0.31471 0.31639 0.31745 0.32340 0.32481 Eigenvalues --- 0.32700 0.32959 0.33132 0.33600 0.33757 Eigenvalues --- 0.33796 0.34124 0.34221 0.34563 0.35098 Eigenvalues --- 0.35138 0.35756 0.36185 0.36403 0.37624 Eigenvalues --- 0.37884 0.38335 0.38352 0.38380 0.38405 Eigenvalues --- 0.38443 0.38502 0.38524 0.38560 0.38587 Eigenvalues --- 0.38617 0.38758 0.38987 0.39199 0.39289 Eigenvalues --- 0.39465 0.39557 0.39877 0.40074 0.40580 Eigenvalues --- 0.40761 0.41155 0.41245 0.41314 0.41556 Eigenvalues --- 0.41620 0.43939 0.44745 0.46606 0.47271 Eigenvalues --- 0.49071 0.49715 0.50375 0.51851 0.56244 Eigenvalues --- 0.58188 0.60413 0.61853 0.76032 0.84094 Eigenvalues --- 0.96111 2.12052 3.47141 24.160201000.00000 RFO step: Lambda=-6.63526376D-06. Quartic linear search produced a step of -0.43512. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.56738 -0.00003 0.00009 0.00029 0.00037 2.56775 r2 2.55081 0.00011 -0.00001 -0.00032 -0.00032 2.55049 r3 2.53238 0.00024 0.00012 0.00032 0.00044 2.53281 r4 2.58328 0.00003 -0.00010 -0.00023 -0.00033 2.58296 r5 2.66399 -0.00027 -0.00014 -0.00034 -0.00048 2.66351 r6 2.84459 0.00000 0.00028 0.00035 0.00063 2.84522 r7 3.72584 -0.00029 -0.00047 -0.00077 -0.00124 3.72460 r8 3.56716 0.00008 0.00021 0.00021 0.00043 3.56758 r9 3.55259 0.00002 0.00009 0.00004 0.00013 3.55272 r10 3.55500 0.00000 0.00002 -0.00007 -0.00005 3.55495 r11 3.65996 -0.00022 -0.00008 0.00000 -0.00008 3.65988 r12 3.55374 0.00005 0.00015 0.00005 0.00020 3.55394 r13 3.56557 0.00002 -0.00008 -0.00014 -0.00022 3.56534 r14 3.58047 -0.00001 -0.00005 0.00021 0.00016 3.58063 r15 2.82452 0.00004 0.00004 0.00005 0.00009 2.82461 r16 2.01717 -0.00003 -0.00007 -0.00005 -0.00012 2.01705 r17 2.02096 -0.00006 -0.00002 -0.00007 -0.00009 2.02087 r18 2.01973 0.00004 0.00000 0.00006 0.00006 2.01979 r19 2.01294 0.00014 0.00014 0.00014 0.00028 2.01322 r20 2.06689 -0.00004 -0.00009 -0.00002 -0.00011 2.06678 r21 2.05822 -0.00001 -0.00005 -0.00005 -0.00010 2.05812 r22 2.05290 -0.00002 0.00003 0.00000 0.00003 2.05294 r23 2.05287 0.00004 0.00007 0.00007 0.00014 2.05301 r24 2.05690 0.00000 -0.00001 0.00001 0.00000 2.05690 r25 2.05710 -0.00001 0.00000 0.00000 0.00000 2.05710 r26 2.04969 0.00003 0.00001 -0.00008 -0.00007 2.04962 r27 2.05764 0.00000 -0.00002 -0.00003 -0.00005 2.05759 r28 2.04924 0.00004 0.00000 0.00011 0.00011 2.04935 r29 2.05469 0.00006 0.00004 0.00005 0.00009 2.05478 r30 2.05744 -0.00002 -0.00001 0.00000 0.00000 2.05744 r31 2.05116 0.00001 -0.00006 0.00003 -0.00003 2.05113 r32 2.05501 0.00003 0.00004 -0.00003 0.00002 2.05503 r33 2.05698 -0.00001 -0.00002 -0.00001 -0.00003 2.05695 r34 2.05608 0.00002 0.00001 0.00002 0.00002 2.05611 r35 2.05537 0.00002 0.00005 0.00001 0.00006 2.05543 r36 2.05691 -0.00002 -0.00002 -0.00001 -0.00003 2.05688 r37 2.04955 0.00018 0.00018 0.00007 0.00025 2.04979 r38 2.05595 -0.00008 -0.00013 -0.00003 -0.00016 2.05578 r39 2.03953 0.00001 -0.00008 0.00011 0.00002 2.03956 r40 2.03666 0.00000 -0.00005 0.00006 0.00001 2.03667 r41 2.03961 -0.00004 0.00011 -0.00019 -0.00008 2.03953 a1 2.11665 -0.00020 0.00012 0.00005 0.00018 2.11683 a2 2.08428 0.00064 0.00002 0.00005 0.00006 2.08434 a3 2.12329 0.00028 -0.00012 -0.00006 -0.00018 2.12311 a4 2.11459 -0.00068 -0.00019 -0.00010 -0.00029 2.11430 a5 2.09718 0.00080 0.00083 0.00070 0.00153 2.09871 a6 1.95892 0.00037 -0.00065 0.00036 -0.00029 1.95863 a7 1.96640 -0.00026 -0.00096 -0.00038 -0.00134 1.96506 a8 1.86128 -0.00018 0.00011 0.00049 0.00060 1.86188 a9 1.96099 -0.00088 -0.00052 -0.00118 -0.00170 1.95929 a10 2.03029 0.00020 0.00021 -0.00063 -0.00042 2.02987 a11 1.90501 -0.00028 -0.00003 0.00082 0.00079 1.90579 a12 1.87325 -0.00038 0.00008 -0.00014 -0.00006 1.87320 a13 1.97992 -0.00109 -0.00150 -0.00167 -0.00316 1.97676 a14 2.08266 0.00078 0.00024 0.00109 0.00132 2.08398 a15 2.07203 -0.00005 -0.00008 -0.00011 -0.00019 2.07184 a16 2.13159 -0.00008 -0.00010 -0.00022 -0.00032 2.13127 a17 2.04043 -0.00004 0.00003 -0.00018 -0.00015 2.04028 a18 2.05748 0.00007 0.00020 0.00012 0.00032 2.05781 a19 1.86860 -0.00020 -0.00041 -0.00057 -0.00098 1.86762 a20 1.87331 0.00004 0.00074 0.00059 0.00133 1.87464 a21 1.98009 0.00007 -0.00019 -0.00015 -0.00034 1.97975 a22 1.98256 -0.00006 -0.00052 -0.00045 -0.00097 1.98160 a23 1.91192 0.00001 0.00017 -0.00007 0.00009 1.91202 a24 1.94439 0.00001 -0.00025 -0.00026 -0.00051 1.94388 a25 1.98146 -0.00001 0.00014 0.00038 0.00052 1.98197 a26 1.89041 0.00005 0.00049 0.00073 0.00121 1.89163 a27 1.99585 -0.00002 -0.00035 -0.00074 -0.00109 1.99475 a28 1.95287 -0.00004 -0.00005 0.00001 -0.00004 1.95283 a29 1.89540 -0.00004 -0.00011 -0.00023 -0.00034 1.89506 a30 1.98885 0.00000 -0.00010 -0.00042 -0.00052 1.98834 a31 1.95369 0.00004 0.00024 0.00055 0.00080 1.95449 a32 1.92522 -0.00006 -0.00009 0.00001 -0.00008 1.92514 a33 1.93913 0.00007 0.00027 -0.00013 0.00014 1.93927 a34 1.97641 0.00000 -0.00020 0.00014 -0.00006 1.97634 a35 1.93761 0.00007 0.00093 0.00020 0.00113 1.93873 a36 1.99666 0.00030 0.00143 0.00167 0.00309 1.99975 a37 1.91277 -0.00039 -0.00229 -0.00173 -0.00402 1.90876 a38 1.90310 0.00007 0.00014 0.00006 0.00020 1.90330 a39 1.89969 -0.00007 -0.00006 0.00006 0.00000 1.89969 a40 1.90309 0.00007 -0.00003 -0.00010 -0.00013 1.90296 d1 -0.00148 0.00024 -0.00001 0.00005 0.00003 -0.00144 d2 -0.00343 0.00017 0.00034 -0.00005 0.00029 -0.00313 d3 0.01646 -0.00016 0.00004 0.00004 0.00008 0.01654 d4 3.18868 -0.00028 -0.00112 -0.00191 -0.00303 3.18565 d6 5.88231 -0.00030 -0.00203 -0.00428 -0.00631 5.87599 d7 3.82007 -0.00008 -0.00148 -0.00364 -0.00512 3.81496 d8 1.69199 0.00007 -0.00170 -0.00374 -0.00545 1.68654 d10 3.08560 0.00017 0.00192 0.00229 0.00421 3.08981 d11 1.04734 0.00013 0.00133 0.00119 0.00252 1.04986 d12 5.23271 -0.00069 0.00022 -0.00036 -0.00014 5.23257 d13 3.14388 -0.00023 0.00500 -0.00672 -0.00172 3.14216 d14 3.13704 0.00010 0.00043 -0.00028 0.00015 3.13719 d15 3.15230 -0.00002 -0.00027 -0.00005 -0.00032 3.15198 d16 3.13851 0.00006 0.00024 0.00046 0.00070 3.13921 d17 3.13652 0.00004 -0.00032 0.00116 0.00084 3.13736 d18 5.46940 0.00010 0.00167 0.00032 0.00199 5.47139 d19 3.07044 -0.00003 0.00144 0.00409 0.00553 3.07597 d20 1.01209 0.00004 0.00111 0.00377 0.00488 1.01697 d21 5.12242 0.00003 0.00168 0.00417 0.00585 5.12826 d22 3.11096 0.00002 0.00192 0.00288 0.00479 3.11576 d23 1.04591 0.00001 0.00198 0.00313 0.00510 1.05101 d24 5.20354 0.00003 0.00218 0.00305 0.00523 5.20877 d25 3.06726 -0.00003 0.00010 0.00275 0.00285 3.07011 d26 0.98471 -0.00004 0.00010 0.00269 0.00280 0.98751 d27 5.11964 0.00012 0.00058 0.00351 0.00409 5.12373 d28 3.27618 -0.00006 -0.00542 -0.00263 -0.00806 3.26813 d29 1.19485 0.00000 -0.00510 -0.00205 -0.00715 1.18770 d30 5.33352 0.00003 -0.00514 -0.00229 -0.00742 5.32609 d31 3.12933 0.00001 -0.00767 -0.00071 -0.00838 3.12095 d32 1.05667 -0.00002 -0.00786 -0.00063 -0.00850 1.04817 d33 5.22652 -0.00002 -0.00807 -0.00056 -0.00864 5.21789 d34 1.89689 -0.00017 -0.00162 0.00377 0.00215 1.89904 d35 -0.24551 0.00004 -0.00276 0.00295 0.00019 -0.24532 d36 3.94512 0.00006 -0.00219 0.00304 0.00086 3.94598 d37 -1.04400 0.00022 0.03448 -0.03279 0.00168 -1.04232 d38 3.15313 -0.00006 0.03548 -0.03461 0.00087 3.15400 d39 1.06616 -0.00012 0.03438 -0.03357 0.00081 1.06698 d5 7.40491 0.00074 0.00151 0.00077 0.00227 7.40718 d9 3.40339 0.02089 0.00000 0.00000 0.00000 3.40339 Item Value Threshold Converged? Maximum Force 0.001092 0.002500 YES RMS Force 0.000243 0.001667 YES Maximum Displacement 0.008638 0.010000 YES RMS Displacement 0.002577 0.006667 YES Predicted change in Energy=-1.088718D-05 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! r1 1.3586 -DE/DX = 0.0 ! ! r2 1.3498 -DE/DX = 0.0001 ! ! r3 1.3401 -DE/DX = 0.0002 ! ! r4 1.367 -DE/DX = 0.0 ! ! r5 1.4097 -DE/DX = -0.0003 ! ! r6 1.5053 -DE/DX = 0.0 ! ! r7 1.9716 -DE/DX = -0.0003 ! ! r8 1.8877 -DE/DX = 0.0001 ! ! r9 1.8799 -DE/DX = 0.0 ! ! r10 1.8812 -DE/DX = 0.0 ! ! r11 1.9368 -DE/DX = -0.0002 ! ! r12 1.8806 -DE/DX = 0.0 ! ! r13 1.8868 -DE/DX = 0.0 ! ! r14 1.8947 -DE/DX = 0.0 ! ! r15 1.4947 -DE/DX = 0.0 ! ! r16 1.0674 -DE/DX = 0.0 ! ! r17 1.0694 -DE/DX = -0.0001 ! ! r18 1.0688 -DE/DX = 0.0 ! ! r19 1.0652 -DE/DX = 0.0001 ! ! r20 1.0938 -DE/DX = 0.0 ! ! r21 1.0892 -DE/DX = 0.0 ! ! r22 1.0863 -DE/DX = 0.0 ! ! r23 1.0863 -DE/DX = 0.0 ! ! r24 1.0885 -DE/DX = 0.0 ! ! r25 1.0886 -DE/DX = 0.0 ! ! r26 1.0847 -DE/DX = 0.0 ! ! r27 1.0889 -DE/DX = 0.0 ! ! r28 1.0844 -DE/DX = 0.0 ! ! r29 1.0873 -DE/DX = 0.0001 ! ! r30 1.0888 -DE/DX = 0.0 ! ! r31 1.0854 -DE/DX = 0.0 ! ! r32 1.0875 -DE/DX = 0.0 ! ! r33 1.0885 -DE/DX = 0.0 ! ! r34 1.088 -DE/DX = 0.0 ! ! r35 1.0877 -DE/DX = 0.0 ! ! r36 1.0885 -DE/DX = 0.0 ! ! r37 1.0846 -DE/DX = 0.0002 ! ! r38 1.088 -DE/DX = -0.0001 ! ! r39 1.0793 -DE/DX = 0.0 ! ! r40 1.0778 -DE/DX = 0.0 ! ! r41 1.0793 -DE/DX = 0.0 ! ! a1 121.2754 -DE/DX = -0.0002 ! ! a2 119.4204 -DE/DX = 0.0006 ! ! a3 121.6557 -DE/DX = 0.0003 ! ! a4 121.1571 -DE/DX = -0.0007 ! ! a5 120.1594 -DE/DX = 0.0008 ! ! a6 112.2381 -DE/DX = 0.0004 ! ! a7 112.6663 -DE/DX = -0.0003 ! ! a8 106.6437 -DE/DX = -0.0002 ! ! a9 112.3564 -DE/DX = -0.0009 ! ! a10 116.3269 -DE/DX = 0.0002 ! ! a11 109.1488 -DE/DX = -0.0003 ! ! a12 107.3295 -DE/DX = -0.0004 ! ! a13 113.4411 -DE/DX = -0.0011 ! ! a14 119.3275 -DE/DX = 0.0008 ! ! a15 118.7184 -DE/DX = 0.0 ! ! a16 122.1311 -DE/DX = -0.0001 ! ! a17 116.9078 -DE/DX = 0.0 ! ! a18 117.8852 -DE/DX = 0.0001 ! ! a19 107.0627 -DE/DX = -0.0002 ! ! a20 107.3328 -DE/DX = 0.0 ! ! a21 113.4509 -DE/DX = 0.0001 ! ! a22 113.5926 -DE/DX = -0.0001 ! ! a23 109.5452 -DE/DX = 0.0 ! ! a24 111.4052 -DE/DX = 0.0 ! ! a25 113.529 -DE/DX = 0.0 ! ! a26 108.3126 -DE/DX = 0.0 ! ! a27 114.3537 -DE/DX = 0.0 ! ! a28 111.8913 -DE/DX = 0.0 ! ! a29 108.5987 -DE/DX = 0.0 ! ! a30 113.9528 -DE/DX = 0.0 ! ! a31 111.9384 -DE/DX = 0.0 ! ! a32 110.3068 -DE/DX = -0.0001 ! ! a33 111.1042 -DE/DX = 0.0001 ! ! a34 113.2397 -DE/DX = 0.0 ! ! a35 111.0167 -DE/DX = 0.0001 ! ! a36 114.4 -DE/DX = 0.0003 ! ! a37 109.5938 -DE/DX = -0.0004 ! ! a38 109.0396 -DE/DX = 0.0001 ! ! a39 108.8444 -DE/DX = -0.0001 ! ! a40 109.0392 -DE/DX = 0.0001 ! ! d1 -0.0847 -DE/DX = 0.0002 ! ! d2 -0.1963 -DE/DX = 0.0002 ! ! d3 0.9428 -DE/DX = -0.0002 ! ! d4 182.698 -DE/DX = -0.0003 ! ! d6 337.0314 -DE/DX = -0.0003 ! ! d7 218.8742 -DE/DX = -0.0001 ! ! d8 96.9437 -DE/DX = 0.0001 ! ! d10 176.7917 -DE/DX = 0.0002 ! ! d11 60.008 -DE/DX = 0.0001 ! ! d12 299.8122 -DE/DX = -0.0007 ! ! d13 180.1311 -DE/DX = -0.0002 ! ! d14 179.739 -DE/DX = 0.0001 ! ! d15 180.6135 -DE/DX = 0.0 ! ! d16 179.8231 -DE/DX = 0.0001 ! ! d17 179.7092 -DE/DX = 0.0 ! ! d18 313.3735 -DE/DX = 0.0001 ! ! d19 175.9233 -DE/DX = 0.0 ! ! d20 57.9885 -DE/DX = 0.0 ! ! d21 293.4928 -DE/DX = 0.0 ! ! d22 178.245 -DE/DX = 0.0 ! ! d23 59.9262 -DE/DX = 0.0 ! ! d24 298.1407 -DE/DX = 0.0 ! ! d25 175.7413 -DE/DX = 0.0 ! ! d26 56.4195 -DE/DX = 0.0 ! ! d27 293.3335 -DE/DX = 0.0001 ! ! d28 187.7114 -DE/DX = -0.0001 ! ! d29 68.4596 -DE/DX = 0.0 ! ! d30 305.5881 -DE/DX = 0.0 ! ! d31 179.2974 -DE/DX = 0.0 ! ! d32 60.5429 -DE/DX = 0.0 ! ! d33 299.4578 -DE/DX = 0.0 ! ! d34 108.6836 -DE/DX = -0.0002 ! ! d35 -14.0665 -DE/DX = 0.0 ! ! d36 226.0386 -DE/DX = 0.0001 ! ! d37 -59.817 -DE/DX = 0.0002 ! ! d38 180.6611 -DE/DX = -0.0001 ! ! d39 61.0867 -DE/DX = -0.0001 ! ! d5 424.2703 -DE/DX = 0.0007 ! ! d9 195.0 -DE/DX = 0.0209 ! ------------------------------------------------------------------------ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.358597( 1) 3 3 N 2 1.349830( 2) 1 121.275( 42) 4 4 C 3 1.340076( 3) 2 119.420( 43) 1 -0.085( 82) 0 5 5 C 4 1.367015( 4) 3 121.656( 44) 2 -0.196( 83) 0 6 6 C 1 1.409723( 5) 2 121.157( 45) 3 0.943( 84) 0 7 7 C 6 1.505293( 6) 1 120.159( 46) 2 182.698( 85) 0 8 8 Si 7 1.971631( 7) 6 112.238( 47) 1 424.270( 86) 0 9 9 C 8 1.887657( 8) 7 112.666( 48) 6 337.031( 87) 0 10 10 C 8 1.879950( 9) 7 106.644( 49) 6 218.874( 88) 0 11 11 C 8 1.881223( 10) 7 112.356( 50) 6 96.944( 89) 0 12 12 Si 7 1.936768( 11) 6 116.327( 51) 1 210.000( 90) 0 13 13 C 12 1.880558( 12) 7 109.149( 52) 6 176.792( 91) 0 14 14 C 12 1.886817( 13) 7 107.330( 53) 6 60.008( 92) 0 15 15 C 12 1.894704( 14) 7 113.441( 54) 6 299.812( 93) 0 16 16 C 3 1.494670( 15) 2 119.328( 55) 1 180.131( 94) 0 17 17 H 1 1.067439( 16) 2 118.718( 56) 3 179.739( 95) 0 18 18 H 2 1.069445( 17) 1 122.131( 57) 6 180.613( 96) 0 19 19 H 4 1.068793( 18) 3 116.908( 58) 2 179.823( 97) 0 20 20 H 5 1.065203( 19) 4 117.885( 59) 3 179.709( 98) 0 21 21 H 7 1.093750( 20) 6 107.063( 60) 1 313.373( 99) 0 22 22 H 9 1.089162( 21) 8 107.333( 61) 7 175.923(100) 0 23 23 H 9 1.086350( 22) 8 113.451( 62) 7 57.989(101) 0 24 24 H 9 1.086330( 23) 8 113.593( 63) 7 293.493(102) 0 25 25 H 10 1.088465( 24) 8 109.545( 64) 7 178.245(103) 0 26 26 H 10 1.088572( 25) 8 111.405( 65) 7 59.926(104) 0 27 27 H 10 1.084650( 26) 8 113.529( 66) 7 298.141(105) 0 28 28 H 11 1.088856( 27) 8 108.313( 67) 7 175.741(106) 0 29 29 H 11 1.084409( 28) 8 114.354( 68) 7 56.419(107) 0 30 30 H 11 1.087297( 29) 8 111.891( 69) 7 293.334(108) 0 31 31 H 13 1.088751( 30) 12 108.599( 70) 7 187.711(109) 0 32 32 H 13 1.085426( 31) 12 113.953( 71) 7 68.460(110) 0 33 33 H 13 1.087465( 32) 12 111.938( 72) 7 305.588(111) 0 34 34 H 14 1.088509( 33) 12 110.307( 73) 7 179.297(112) 0 35 35 H 14 1.088033( 34) 12 111.104( 74) 7 60.543(113) 0 36 36 H 14 1.087655( 35) 12 113.240( 75) 7 299.458(114) 0 37 37 H 15 1.088468( 36) 12 111.017( 76) 7 108.684(115) 0 38 38 H 15 1.084573( 37) 12 114.400( 77) 7 -14.066(116) 0 39 39 H 15 1.087960( 38) 12 109.594( 78) 7 226.039(117) 0 40 40 H 16 1.079275( 39) 3 109.040( 79) 2 -59.817(118) 0 41 41 H 16 1.077754( 40) 3 108.844( 80) 2 180.661(119) 0 42 42 H 16 1.079315( 41) 3 109.039( 81) 2 61.087(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.358597 3 7 0 1.153675 0.000000 2.059364 4 6 0 2.322265 -0.001726 1.403469 5 6 0 2.378352 -0.007482 0.037618 6 6 0 1.206210 -0.019850 -0.729371 7 6 0 1.181757 0.041825 -2.233202 8 14 0 0.445184 1.745495 -2.898256 9 6 0 -0.667174 2.599637 -1.634788 10 6 0 -0.603792 1.328298 -4.401522 11 6 0 1.791207 2.984952 -3.335257 12 14 0 2.634273 -0.849770 -3.153163 13 6 0 2.353359 -0.732595 -5.008926 14 6 0 2.571869 -2.672241 -2.668621 15 6 0 4.342608 -0.159291 -2.711876 16 6 0 1.102873 -0.002982 3.553167 17 1 0 -0.936126 -0.004264 -0.512910 18 1 0 -0.905627 0.005206 1.927390 19 1 0 3.210540 0.001285 1.997840 20 1 0 3.339501 -0.003781 -0.421551 21 1 0 0.428164 -0.675030 -2.571587 22 1 0 -0.964480 3.557572 -2.059339 23 1 0 -0.168614 2.811421 -0.693119 24 1 0 -1.583644 2.055666 -1.424331 25 1 0 -1.060841 2.236542 -4.790050 26 1 0 -1.413180 0.647233 -4.144557 27 1 0 -0.039836 0.879233 -5.211930 28 1 0 1.318015 3.866939 -3.763971 29 1 0 2.511835 2.625095 -4.061303 30 1 0 2.338731 3.315652 -2.456013 31 1 0 3.095410 -1.350266 -5.512136 32 1 0 2.452115 0.272371 -5.406973 33 1 0 1.376003 -1.112779 -5.296701 34 1 0 3.364298 -3.224052 -3.171028 35 1 0 1.627353 -3.124137 -2.964417 36 1 0 2.692472 -2.836640 -1.600248 37 1 0 4.902513 -0.864328 -2.100164 38 1 0 4.320727 0.793871 -2.194863 39 1 0 4.922037 -0.010906 -3.620668 40 1 0 0.577219 0.877651 3.889336 41 1 0 2.110355 0.009236 3.935770 42 1 0 0.598966 -0.897333 3.886538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358597 0.000000 3 N 2.360497 1.349830 0.000000 4 C 2.713419 2.322699 1.340076 0.000000 5 C 2.378661 2.720588 2.363757 1.367015 0.000000 6 C 1.409723 2.411421 2.789301 2.407263 1.400836 7 C 2.526953 3.781444 4.292861 3.811565 2.567273 8 Si 3.412452 4.622309 5.303462 5.008100 3.928031 9 C 3.142573 4.020397 4.870356 4.993481 4.343874 10 C 4.637061 5.942046 6.826134 6.635412 5.512118 11 C 4.821027 5.843854 6.198251 5.626526 4.547052 12 Si 4.195705 5.293154 5.484953 4.645365 3.309988 13 C 5.582502 6.827909 7.206709 6.453987 5.098432 14 C 4.569127 5.474840 5.613020 4.876051 3.802909 15 C 5.122294 5.954190 5.741028 4.587230 3.382465 16 C 3.720394 2.456109 1.494670 2.471461 3.739780 17 H 1.067439 2.092579 3.314193 3.780162 3.359889 18 H 2.129559 1.069445 2.063533 3.270142 3.788920 19 H 3.781393 3.273561 2.057786 1.068793 2.129574 20 H 3.366004 3.784337 3.306476 2.089371 1.065203 21 H 2.692963 4.010653 4.735793 4.454439 3.325177 22 H 4.222252 5.026811 5.840087 5.955026 5.318022 23 H 2.900506 3.484546 4.150747 4.302785 3.868750 24 H 2.960136 3.805047 4.884138 5.242656 4.700136 25 H 5.391853 6.628225 7.537949 7.403711 6.337986 26 H 4.426437 5.718452 6.745094 6.719769 5.682865 27 H 5.285721 6.629213 7.420865 7.079486 5.847362 28 H 5.554985 6.552182 6.992242 6.532804 5.530599 29 H 5.449277 6.525010 6.796932 6.066289 4.873338 30 H 4.742911 5.569063 5.725953 5.089290 4.154874 31 H 6.464397 7.655832 7.932286 7.088153 5.754738 32 H 5.943266 7.201388 7.583292 6.817193 5.452277 33 H 5.584505 6.886556 7.443077 6.857268 5.539074 34 H 5.636349 6.498501 6.529806 5.691682 4.649067 35 H 4.603941 5.576465 5.934895 5.413943 4.392010 36 H 4.225722 4.904151 4.879260 4.146819 3.284115 37 H 5.402998 6.061743 5.665909 4.435900 3.416970 38 H 4.910838 5.650309 5.362732 4.192233 3.065771 39 H 6.110303 7.001403 6.816409 5.656930 4.455715 40 H 4.028695 2.740090 2.109827 3.161965 4.343187 41 H 4.465866 3.330991 2.106233 2.541175 3.907389 42 H 4.033503 2.748536 2.109852 3.152380 4.332694 6 7 8 9 10 6 C 0.000000 7 C 1.505293 0.000000 8 Si 2.898218 1.971631 0.000000 9 C 3.345305 3.212328 1.887657 0.000000 10 C 4.310255 3.089468 1.879950 3.045511 0.000000 11 C 4.020162 3.201242 1.881223 3.013918 3.101200 12 Si 2.933069 1.936768 3.404775 5.010332 4.097248 13 C 4.487599 3.110791 3.773194 5.622472 3.655264 14 C 3.558214 3.080285 4.908352 6.273190 5.393707 15 C 3.713053 3.203210 4.341989 5.819770 5.434583 16 C 4.283818 5.787080 6.716442 6.068078 8.243912 17 H 2.153300 2.728911 3.264897 2.848025 4.124012 18 H 3.393946 4.655002 5.304730 4.413281 6.472774 19 H 3.384593 4.692475 5.887379 5.914735 7.567161 20 H 2.155445 2.817804 4.191791 4.929825 5.758833 21 H 2.104371 1.093750 2.442529 3.577821 2.902915 22 H 4.390747 4.122746 2.444290 1.089162 3.253548 23 H 3.147627 3.444709 2.524990 1.086350 4.017622 24 H 3.545986 3.515291 2.526816 1.086330 3.217583 25 H 5.169133 4.047654 2.467412 3.200389 1.088465 26 H 4.355422 3.279253 2.492581 3.266091 1.088572 27 H 4.738598 3.326615 2.517686 4.018617 1.084650 28 H 4.932385 4.122295 2.451901 3.174972 3.247231 29 H 4.449962 3.432833 2.529312 3.999340 3.391837 30 H 3.922941 3.479393 2.499298 3.197273 4.048829 31 H 5.311678 4.043686 4.841468 6.692728 4.700240 32 H 4.849498 3.426337 3.534336 5.419918 3.385924 33 H 4.699343 3.279614 3.845607 5.600555 3.267995 34 H 4.570114 4.038435 5.769925 7.247631 6.163095 35 H 3.848296 3.279717 5.011509 6.308277 5.183382 36 H 3.301773 3.311865 5.266033 6.390738 6.004931 37 H 4.031733 3.831819 5.226463 6.575488 6.357928 38 H 3.536951 3.228029 4.052183 5.334195 5.422715 39 H 4.708189 3.989678 4.863028 6.480581 5.739162 40 H 4.746956 6.208827 6.844121 5.918589 8.386668 41 H 4.752038 6.238554 7.245088 6.742103 8.866620 42 H 4.737651 6.218752 7.282968 6.657098 8.665564 11 12 13 14 15 11 C 0.000000 12 Si 3.930522 0.000000 13 C 4.115499 1.880558 0.000000 14 C 5.749580 1.886817 3.047458 0.000000 15 C 4.096891 1.894704 3.092285 3.074461 0.000000 16 C 7.540022 6.930879 8.683633 6.927737 7.054863 17 H 4.933498 4.520350 5.618304 4.906243 5.720535 18 H 6.621726 6.250912 7.699209 6.354921 7.006699 19 H 6.273651 5.252543 7.097049 5.415857 4.846524 20 H 4.451901 2.945292 4.748437 3.572011 2.505195 21 H 3.979516 2.288161 3.106495 2.931507 3.950765 22 H 3.090254 5.794146 6.173625 7.189406 6.511993 23 H 3.294223 5.226118 6.127527 6.440761 5.766423 24 H 3.988086 5.405667 6.010300 6.416358 6.456335 25 H 3.287965 5.085134 4.529949 6.464765 6.265468 26 H 4.048209 4.427839 4.103398 5.392393 5.985996 27 H 3.362837 3.791943 2.892505 5.089439 5.151177 28 H 1.088856 4.934872 4.876224 6.747801 5.144472 29 H 1.084409 3.593660 3.492447 5.477676 3.595203 30 H 1.087297 4.233686 4.786009 5.996200 4.019480 31 H 5.023332 2.455178 1.088751 3.179197 3.288675 32 H 3.476622 2.524291 1.085426 4.022891 3.320217 33 H 4.561914 2.499435 1.087465 3.281588 4.048605 34 H 6.407286 2.484044 3.256874 1.088509 3.249719 35 H 6.122527 2.494446 3.229021 1.088033 4.028238 36 H 6.141130 2.522417 4.020086 1.087655 3.335697 37 H 5.101239 2.500786 3.869940 3.003930 1.088468 38 H 3.535507 2.542443 3.757603 3.911123 1.084573 39 H 4.342662 2.481152 3.007690 3.675920 1.087960 40 H 7.622941 7.537389 9.215564 7.719272 7.670033 41 H 7.862860 7.159982 8.978693 7.142919 7.014453 42 H 8.285403 7.328173 9.068313 7.071970 7.622246 16 17 18 19 20 16 C 0.000000 17 H 4.548680 0.000000 18 H 2.584045 2.440509 0.000000 19 H 2.619412 4.847549 4.116772 0.000000 20 H 4.560799 4.276603 4.851671 2.422831 0.000000 21 H 6.198346 2.559173 4.741573 5.392466 3.680912 22 H 6.960727 3.883159 5.340110 6.821926 5.821498 23 H 5.250570 2.923976 3.909616 5.153330 4.506216 24 H 6.019210 2.343775 3.987246 6.238264 5.429939 25 H 8.905414 4.830186 7.080039 8.325655 6.592863 26 H 8.124546 3.720335 6.126855 7.715250 6.072279 27 H 8.883187 4.864637 7.244544 7.957168 5.928522 28 H 8.280283 5.535048 7.228358 7.191898 5.499150 29 H 8.177537 5.602950 7.376131 6.639712 4.565503 30 H 6.975021 5.051948 6.379587 5.619776 4.019852 31 H 9.378971 6.561804 8.555241 7.631494 5.271306 32 H 9.065340 5.958906 8.070855 7.448487 5.071307 33 H 8.923363 5.427652 7.657886 7.603749 5.371433 34 H 7.791286 5.993853 7.392850 6.094558 4.234429 35 H 7.245384 4.723867 6.335499 6.074433 4.374270 36 H 6.092136 4.729839 5.785035 4.611773 3.135772 37 H 6.865809 6.111365 7.121220 4.517266 2.449753 38 H 6.635465 5.576781 6.702965 4.409021 2.178001 39 H 8.127114 6.631461 8.046296 5.873415 3.569149 40 H 1.079275 4.737906 2.609449 3.358594 5.195273 41 H 1.077754 5.391843 3.623499 2.228462 4.527384 42 H 1.079315 4.744388 2.629950 3.345895 5.183493 21 22 23 24 25 21 H 0.000000 22 H 4.485173 0.000000 23 H 4.005013 1.748342 0.000000 24 H 3.580540 1.744225 1.762994 0.000000 25 H 3.951704 3.034994 4.232186 3.410880 0.000000 26 H 2.759196 3.608260 4.259705 3.067959 1.751202 27 H 3.099382 4.238784 4.916257 4.255965 1.750063 28 H 4.779445 2.865529 3.571318 4.144182 3.061043 29 H 4.177531 4.118511 4.308617 4.904163 3.666887 30 H 4.425965 3.335727 3.106255 4.246993 4.262546 31 H 4.027030 7.245094 7.155167 7.085483 5.537239 32 H 3.610175 5.802785 5.961159 5.943814 4.071783 33 H 2.918264 6.145775 6.243249 5.813243 4.172872 34 H 3.934174 8.121859 7.419463 7.443689 7.212571 35 H 2.755085 7.223710 6.604176 6.285914 6.268668 36 H 3.277674 7.380380 6.396037 6.500059 7.071024 37 H 4.503096 7.346868 6.419286 7.145162 7.239646 38 H 4.177516 5.965720 5.145865 6.086660 6.146346 39 H 4.662245 7.058531 6.515427 7.170669 6.497176 40 H 6.646545 6.704144 5.029377 5.855946 8.936530 41 H 6.756010 7.614895 5.871333 6.823795 9.547633 42 H 6.464207 7.592364 5.942835 6.456726 9.373330 26 27 28 29 30 26 H 0.000000 27 H 1.754760 0.000000 28 H 4.239196 3.587022 0.000000 29 H 4.395977 3.298939 1.748081 0.000000 30 H 4.903925 4.380502 1.748294 1.756072 0.000000 31 H 5.117387 3.858828 5.782252 4.271882 5.628787 32 H 4.083469 2.572187 4.111759 2.711034 4.240587 33 H 3.493511 2.445384 5.210587 4.097320 5.348584 34 H 6.225665 5.708797 7.404121 5.977609 6.658135 35 H 4.986060 4.884445 7.043445 5.919386 6.498878 36 H 5.955439 5.858112 7.176964 5.993328 6.221589 37 H 6.808255 6.095072 6.164557 4.662347 4.916486 38 H 6.058093 5.303253 4.574071 3.179477 3.218056 39 H 6.390820 5.286269 5.295960 3.598851 4.369883 40 H 8.279989 9.122160 8.249711 8.367135 7.022124 41 H 8.838213 9.437193 8.648450 8.423602 7.199960 42 H 8.422167 9.292275 9.041328 8.901390 7.810504 31 32 33 34 35 31 H 0.000000 32 H 1.748668 0.000000 33 H 1.749049 1.757503 0.000000 34 H 3.010675 4.249295 3.595730 0.000000 35 H 3.434047 4.264103 3.090029 1.752042 0.000000 36 H 4.204110 4.920862 4.285855 1.751796 1.754449 37 H 3.891441 4.269838 4.766114 3.013495 4.071897 38 H 4.135581 3.752509 4.682746 4.243979 4.816353 39 H 2.950950 3.061314 4.074011 3.599033 4.580155 40 H 9.984617 9.502787 9.433087 8.627891 8.005686 41 H 9.595911 9.352694 9.329346 7.907787 7.593674 42 H 9.735115 9.548388 9.218572 7.929055 7.276800 36 37 38 39 40 36 H 0.000000 37 H 3.004033 0.000000 38 H 4.023107 1.759848 0.000000 39 H 4.127691 1.743744 1.744179 0.000000 40 H 6.957426 7.590571 7.144112 8.721647 0.000000 41 H 6.251828 6.707589 6.563996 8.062612 1.762613 42 H 6.184537 7.373073 7.327695 8.708205 1.775119 41 42 41 H 0.000000 42 H 1.763118 0.000000 Interatomic angles: C1-C2-N3=121.2754 C2-N3-C4=119.4204 N3-C4-C5=121.6557 C2-C1-C6=121.1571 C1-C6-C7=120.1594 C6-C7-Si8=112.2381 C7-Si8-C9=112.6663 C7-Si8-C10=106.6437 C9-Si8-C10=107.8681 C7-Si8-C11=112.3564 C9-Si8-C11=106.2 C10-Si8-C11=111.0817 C6-C7-Si12=116.3269 Si8-C7-Si12=121.1809 C7-Si12-C13=109.1488 C7-Si12-C14=107.3295 C13-Si12-C14=107.9785 C7-Si12-C15=113.4411 C13-Si12-C15=109.9873 C14-Si12-C15=108.7844 C2-N3-C16=119.3275 C4-N3-C16=121.2517 C2-C1-H17=118.7184 C6-C1-H17=120.1136 C1-C2-H18=122.1311 N3-C2-H18=116.5928 N3-C4-H19=116.9078 C5-C4-H19=121.4365 C4-C5-H20=117.8852 C6-C7-H21=107.0627 Si8-C7-H21=101.8047 Si12-C7-H21= 93.9022 Si8-C9-H22=107.3328 Si8-C9-H23=113.4509 H22-C9-H23=106.9594 Si8-C9-H24=113.5926 H22-C9-H24=106.5972 H23-C9-H24=108.4732 Si8-C10-H25=109.5452 Si8-C10-H26=111.4052 H25-C10-H26=107.1041 Si8-C10-H27=113.529 H25-C10-H27=107.2831 H26-C10-H27=107.6941 Si8-C11-H28=108.3126 Si8-C11-H29=114.3537 H28-C11-H29=107.0963 Si8-C11-H30=111.8913 H28-C11-H30=106.9096 H29-C11-H30=107.9214 Si12-C13-H31=108.5987 Si12-C13-H32=113.9528 H31-C13-H32=107.0833 Si12-C13-H33=111.9384 H31-C13-H33=106.9719 H32-C13-H33=107.9639 Si12-C14-H34=110.3068 Si12-C14-H35=111.1042 H34-C14-H35=107.2139 Si12-C14-H36=113.2397 H34-C14-H36=107.219 H35-C14-H36=107.489 Si12-C15-H37=111.0167 Si12-C15-H38=114.4 H37-C15-H38=108.1634 Si12-C15-H39=109.5938 H37-C15-H39=106.4888 H38-C15-H39=106.8027 N3-C16-H40=109.0396 N3-C16-H41=108.8444 H40-C16-H41=109.6006 N3-C16-H42=109.0392 H40-C16-H42=110.6416 H41-C16-H42=109.6442 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.721695 0.707112 -1.037303 2 6 0 -3.069859 0.658010 -0.876592 3 7 0 -3.638185 -0.167364 0.027733 4 6 0 -2.858722 -0.955291 0.781000 5 6 0 -1.497506 -0.948963 0.655382 6 6 0 -0.866197 -0.117290 -0.278486 7 6 0 0.626865 -0.001602 -0.431100 8 14 0 1.301606 1.759144 0.144945 9 6 0 -0.026581 3.099491 0.093571 10 6 0 2.654311 2.240712 -1.068518 11 6 0 1.953276 1.733380 1.909502 12 14 0 1.649537 -1.617205 -0.122818 13 6 0 3.466708 -1.271012 -0.461254 14 6 0 1.059239 -2.902840 -1.371325 15 6 0 1.438660 -2.320996 1.623639 16 6 0 -5.126280 -0.188268 0.166203 17 1 0 -1.316064 1.371763 -1.767460 18 1 0 -3.733732 1.269230 -1.450521 19 1 0 -3.350530 -1.590604 1.485856 20 1 0 -0.935800 -1.596240 1.287976 21 1 0 0.839296 0.017399 -1.503855 22 1 0 0.415898 4.010312 0.494682 23 1 0 -0.894187 2.872111 0.706526 24 1 0 -0.366982 3.336009 -0.910570 25 1 0 3.040653 3.225254 -0.811277 26 1 0 2.271835 2.302641 -2.085802 27 1 0 3.495325 1.555777 -1.073652 28 1 0 2.376238 2.711675 2.132322 29 1 0 2.732852 1.000939 2.087643 30 1 0 1.159703 1.559870 2.632241 31 1 0 4.013005 -2.211879 -0.419942 32 1 0 3.929154 -0.601966 0.257544 33 1 0 3.623228 -0.856407 -1.454322 34 1 0 1.613995 -3.831282 -1.248463 35 1 0 1.223298 -2.562321 -2.391593 36 1 0 0.003097 -3.143386 -1.272860 37 1 0 0.853616 -3.238710 1.606679 38 1 0 0.976869 -1.638640 2.328931 39 1 0 2.412642 -2.583197 2.031397 40 1 0 -5.468181 0.797789 0.441212 41 1 0 -5.394298 -0.891970 0.937256 42 1 0 -5.562940 -0.494419 -0.772158 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5394176 0.3050635 0.2333447 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1416.2195025557 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.66510349 A.U. after 16 cycles Convg = 0.6306D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010949 -0.008852635 -0.000877089 2 6 0.000180272 0.000249689 0.000534757 3 7 -0.000518780 -0.000250406 -0.000261247 4 6 -0.000182179 -0.000071359 0.000476794 5 6 0.000252766 -0.000002677 -0.001137814 6 6 -0.001120525 0.008916140 0.001815964 7 6 -0.000003017 -0.009002392 -0.003466730 8 14 0.007468109 -0.001634122 -0.003432813 9 6 -0.000004193 -0.001109897 0.000709414 10 6 -0.000482073 -0.000059572 0.000211119 11 6 -0.000329296 -0.000558216 0.000907660 12 14 0.006878577 0.006363669 0.000563452 13 6 -0.001089358 -0.001054250 0.000524344 14 6 -0.002603776 0.001068056 0.001149058 15 6 0.001034328 -0.000934451 -0.002410590 16 6 0.000386586 0.000155121 0.000110479 17 1 0.000088908 -0.000012400 0.000038560 18 1 0.000033426 -0.000079547 -0.000044132 19 1 0.000010650 -0.000010768 0.000059256 20 1 -0.000180288 0.000109413 -0.000630011 21 1 -0.012146693 0.003957003 0.005645885 22 1 0.000243663 -0.000159550 -0.000227681 23 1 -0.000083501 0.000097373 -0.000025144 24 1 -0.000097347 0.000040469 0.000074371 25 1 0.000005081 -0.000042608 0.000014492 26 1 -0.000150874 -0.000008215 -0.000138742 27 1 0.000366620 0.000330733 0.000059657 28 1 0.000534060 0.000357509 -0.000164457 29 1 0.000692543 -0.001747555 -0.000652271 30 1 0.000648018 -0.000365118 0.000558300 31 1 -0.000004843 0.000028245 0.000018927 32 1 0.000030577 0.001130969 0.000707376 33 1 0.000269290 -0.000149649 -0.000505309 34 1 -0.000077267 0.000793397 -0.000194089 35 1 -0.000011440 -0.000768931 -0.000110458 36 1 0.000325267 0.000579155 0.000379926 37 1 -0.000128987 0.000321955 0.000523900 38 1 -0.000344407 0.002179748 -0.000978308 39 1 0.000251524 0.000213222 0.000189793 40 1 -0.000095592 -0.000067702 0.000019863 41 1 0.000013102 -0.000020379 -0.000043599 42 1 -0.000047983 0.000070537 0.000007137 ------------------------------------------------------------------- Cartesian Forces: Max 0.012146693 RMS 0.002274209 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000909( 1) 3 N 2 -0.001036( 2) 1 -0.007388( 42) 4 C 3 0.000516( 3) 2 -0.004056( 43) 1 0.000498( 82) 0 5 C 4 0.001769( 4) 3 -0.001300( 44) 2 0.000230( 83) 0 6 C 1 -0.000968( 5) 2 -0.006950( 45) 3 0.000106( 84) 0 7 C 6 0.000044( 6) 1 0.004176( 46) 2 0.000175( 85) 0 8 Si 7 -0.006780( 7) 6 0.015941( 47) 1 0.032732( 86) 0 9 C 8 -0.000191( 8) 7 -0.003305( 48) 6 -0.000886( 87) 0 10 C 8 -0.000020( 9) 7 0.001006( 49) 6 -0.000269( 88) 0 11 C 8 -0.000569( 10) 7 -0.013587( 50) 6 0.002382( 89) 0 12 Si 7 -0.001034( 11) 6 0.003573( 51) 1 -0.035208( 90) 0 13 C 12 -0.000620( 12) 7 -0.002907( 52) 6 0.000574( 91) 0 14 C 12 -0.001222( 13) 7 -0.008489( 53) 6 -0.001540( 92) 0 15 C 12 0.000758( 14) 7 0.001510( 54) 6 -0.013270( 93) 0 16 C 3 0.000085( 15) 2 0.000761( 55) 1 -0.000290( 94) 0 17 H 1 -0.000096( 16) 2 0.000018( 56) 3 -0.000023( 95) 0 18 H 2 -0.000052( 17) 1 -0.000039( 57) 6 0.000136( 96) 0 19 H 4 0.000042( 18) 3 -0.000087( 58) 2 0.000020( 97) 0 20 H 5 0.000109( 19) 4 0.001299( 59) 3 -0.000202( 98) 0 21 H 7 0.004029( 20) 6 -0.013974( 60) 1 0.022799( 99) 0 22 H 9 -0.000118( 21) 8 -0.000718( 61) 7 -0.000063( 100) 0 23 H 9 -0.000041( 22) 8 0.000208( 62) 7 0.000135( 101) 0 24 H 9 0.000076( 23) 8 0.000213( 63) 7 -0.000019( 102) 0 25 H 10 -0.000043( 24) 8 0.000020( 64) 7 -0.000021( 103) 0 26 H 10 0.000085( 25) 8 0.000367( 65) 7 0.000107( 104) 0 27 H 10 0.000009( 26) 8 -0.000736( 66) 7 -0.000646( 105) 0 28 H 11 0.000122( 27) 8 0.001338( 67) 7 -0.000090( 106) 0 29 H 11 0.001477( 28) 8 -0.002504( 68) 7 -0.000996( 107) 0 30 H 11 0.000667( 29) 8 -0.000344( 69) 7 0.001194( 108) 0 31 H 13 -0.000028( 30) 12 -0.000016( 70) 7 -0.000036( 109) 0 32 H 13 0.000791( 31) 12 -0.002139( 71) 7 -0.000488( 110) 0 33 H 13 -0.000056( 32) 12 0.001041( 72) 7 -0.000573( 111) 0 34 H 14 -0.000369( 33) 12 -0.001504( 73) 7 -0.000099( 112) 0 35 H 14 0.000359( 34) 12 0.001290( 74) 7 0.000545( 113) 0 36 H 14 0.000322( 35) 12 -0.001341( 75) 7 -0.000448( 114) 0 37 H 15 0.000020( 36) 12 0.000256( 76) 7 -0.001182( 115) 0 38 H 15 0.001456( 37) 12 -0.000778( 77) 7 -0.003523( 116) 0 39 H 15 0.000005( 38) 12 0.000758( 78) 7 0.000183( 117) 0 40 H 16 -0.000002( 39) 3 0.000052( 79) 2 0.000224( 118) 0 41 H 16 -0.000003( 40) 3 -0.000092( 80) 2 -0.000040( 119) 0 42 H 16 -0.000034( 41) 3 0.000042( 81) 2 -0.000146( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.035207911 RMS 0.005785714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 130 on scan point 10 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00029 0.00192 0.00230 0.00573 0.00624 Eigenvalues --- 0.00756 0.01120 0.02299 0.03594 0.04093 Eigenvalues --- 0.05130 0.06651 0.07592 0.07718 0.07806 Eigenvalues --- 0.07980 0.08027 0.08170 0.08271 0.08302 Eigenvalues --- 0.08397 0.08690 0.09213 0.09301 0.09546 Eigenvalues --- 0.09833 0.10595 0.13063 0.13232 0.15888 Eigenvalues --- 0.16855 0.17695 0.17831 0.18320 0.18589 Eigenvalues --- 0.18699 0.19332 0.19605 0.19881 0.20079 Eigenvalues --- 0.20556 0.20881 0.21276 0.21793 0.22216 Eigenvalues --- 0.23085 0.24330 0.26346 0.27649 0.28291 Eigenvalues --- 0.29936 0.30120 0.30233 0.30637 0.31115 Eigenvalues --- 0.31471 0.31639 0.31745 0.32340 0.32481 Eigenvalues --- 0.32700 0.32959 0.33132 0.33600 0.33757 Eigenvalues --- 0.33796 0.34124 0.34221 0.34563 0.35098 Eigenvalues --- 0.35138 0.35756 0.36185 0.36403 0.37624 Eigenvalues --- 0.37884 0.38335 0.38352 0.38380 0.38405 Eigenvalues --- 0.38443 0.38502 0.38524 0.38560 0.38587 Eigenvalues --- 0.38617 0.38758 0.38987 0.39199 0.39289 Eigenvalues --- 0.39465 0.39557 0.39877 0.40074 0.40580 Eigenvalues --- 0.40761 0.41155 0.41245 0.41314 0.41556 Eigenvalues --- 0.41620 0.43939 0.44745 0.46606 0.47271 Eigenvalues --- 0.49071 0.49715 0.50375 0.51851 0.56244 Eigenvalues --- 0.58188 0.60413 0.61853 0.76032 0.84094 Eigenvalues --- 0.96111 2.12052 3.47141 24.160201000.00000 RFO step: Lambda=-1.20035303D-02. Linear search not attempted -- first point. Maximum step size ( 0.283) exceeded in Quadratic search. -- Step size scaled by 0.913 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.56738 -0.00091 0.00000 -0.00059 -0.00059 2.56679 r2 2.55081 -0.00104 0.00000 0.00205 0.00205 2.55286 r3 2.53238 0.00052 0.00000 0.00107 0.00107 2.53345 r4 2.58328 0.00177 0.00000 0.00030 0.00030 2.58359 r5 2.66399 -0.00097 0.00000 -0.00034 -0.00034 2.66365 r6 2.84459 0.00004 0.00000 -0.00698 -0.00698 2.83761 r7 3.72584 -0.00678 0.00000 -0.01042 -0.01042 3.71543 r8 3.56716 -0.00019 0.00000 -0.00080 -0.00080 3.56636 r9 3.55259 -0.00002 0.00000 -0.00054 -0.00054 3.55205 r10 3.55500 -0.00057 0.00000 -0.00233 -0.00233 3.55266 r11 3.65996 -0.00103 0.00000 -0.00477 -0.00477 3.65519 r12 3.55374 -0.00062 0.00000 -0.00010 -0.00010 3.55364 r13 3.56557 -0.00122 0.00000 -0.00327 -0.00327 3.56230 r14 3.58047 0.00076 0.00000 0.00046 0.00046 3.58093 r15 2.82452 0.00008 0.00000 0.00025 0.00025 2.82476 r16 2.01717 -0.00010 0.00000 0.00317 0.00317 2.02033 r17 2.02096 -0.00005 0.00000 -0.00009 -0.00009 2.02087 r18 2.01973 0.00004 0.00000 0.00005 0.00005 2.01977 r19 2.01294 0.00011 0.00000 0.00218 0.00218 2.01512 r20 2.06689 0.00403 0.00000 0.00129 0.00129 2.06817 r21 2.05822 -0.00012 0.00000 -0.00063 -0.00063 2.05758 r22 2.05290 -0.00004 0.00000 0.00067 0.00067 2.05357 r23 2.05287 0.00008 0.00000 0.00007 0.00007 2.05294 r24 2.05690 -0.00004 0.00000 0.00003 0.00003 2.05693 r25 2.05710 0.00008 0.00000 -0.00017 -0.00017 2.05693 r26 2.04969 0.00001 0.00000 0.00032 0.00032 2.05001 r27 2.05764 0.00012 0.00000 -0.00006 -0.00006 2.05758 r28 2.04924 0.00148 0.00000 0.00095 0.00095 2.05018 r29 2.05469 0.00067 0.00000 0.00017 0.00017 2.05487 r30 2.05744 -0.00003 0.00000 -0.00015 -0.00015 2.05729 r31 2.05116 0.00079 0.00000 0.00119 0.00119 2.05235 r32 2.05501 -0.00006 0.00000 0.00003 0.00003 2.05504 r33 2.05698 -0.00037 0.00000 -0.00043 -0.00043 2.05655 r34 2.05608 0.00036 0.00000 -0.00007 -0.00007 2.05601 r35 2.05537 0.00032 0.00000 0.00095 0.00095 2.05632 r36 2.05691 0.00002 0.00000 -0.00004 -0.00004 2.05686 r37 2.04955 0.00146 0.00000 0.00078 0.00078 2.05033 r38 2.05595 0.00000 0.00000 -0.00035 -0.00035 2.05560 r39 2.03953 0.00000 0.00000 0.00015 0.00015 2.03968 r40 2.03666 0.00000 0.00000 -0.00001 -0.00001 2.03665 r41 2.03961 -0.00003 0.00000 -0.00018 -0.00018 2.03943 a1 2.11665 -0.00739 0.00000 -0.00098 -0.00098 2.11567 a2 2.08428 -0.00406 0.00000 0.00239 0.00239 2.08667 a3 2.12329 -0.00130 0.00000 -0.00049 -0.00049 2.12280 a4 2.11459 -0.00695 0.00000 -0.00403 -0.00403 2.11056 a5 2.09718 0.00418 0.00000 0.00041 0.00041 2.09759 a6 1.95892 0.01594 0.00000 -0.02414 -0.02414 1.93478 a7 1.96640 -0.00331 0.00000 -0.03374 -0.03374 1.93266 a8 1.86128 0.00101 0.00000 0.00551 0.00551 1.86679 a9 1.96099 -0.01359 0.00000 -0.00121 -0.00121 1.95978 a10 2.03029 0.00357 0.00000 -0.00786 -0.00786 2.02243 a11 1.90501 -0.00291 0.00000 -0.00858 -0.00858 1.89643 a12 1.87325 -0.00849 0.00000 -0.01325 -0.01325 1.86000 a13 1.97992 0.00151 0.00000 0.01166 0.01166 1.99158 a14 2.08266 0.00076 0.00000 -0.00087 -0.00087 2.08179 a15 2.07203 0.00002 0.00000 0.00510 0.00510 2.07713 a16 2.13159 -0.00004 0.00000 0.00168 0.00168 2.13327 a17 2.04043 -0.00009 0.00000 -0.00065 -0.00065 2.03978 a18 2.05748 0.00130 0.00000 0.00731 0.00731 2.06479 a19 1.86860 -0.01397 0.00000 -0.01007 -0.01007 1.85852 a20 1.87331 -0.00072 0.00000 0.01303 0.01303 1.88634 a21 1.98009 0.00021 0.00000 -0.00767 -0.00767 1.97242 a22 1.98256 0.00021 0.00000 -0.00472 -0.00472 1.97785 a23 1.91192 0.00002 0.00000 0.00037 0.00037 1.91229 a24 1.94439 0.00037 0.00000 0.00174 0.00174 1.94613 a25 1.98146 -0.00074 0.00000 -0.00255 -0.00255 1.97890 a26 1.89041 0.00134 0.00000 0.00656 0.00656 1.89698 a27 1.99585 -0.00250 0.00000 -0.00911 -0.00911 1.98674 a28 1.95287 -0.00034 0.00000 0.00079 0.00079 1.95366 a29 1.89540 -0.00002 0.00000 0.00492 0.00492 1.90032 a30 1.98885 -0.00214 0.00000 -0.00926 -0.00926 1.97959 a31 1.95369 0.00104 0.00000 0.00402 0.00402 1.95771 a32 1.92522 -0.00150 0.00000 0.00503 0.00503 1.93024 a33 1.93913 0.00129 0.00000 0.00048 0.00048 1.93962 a34 1.97641 -0.00134 0.00000 -0.00899 -0.00899 1.96742 a35 1.93761 0.00026 0.00000 -0.00800 -0.00800 1.92961 a36 1.99666 -0.00078 0.00000 0.01011 0.01011 2.00677 a37 1.91277 0.00076 0.00000 -0.00158 -0.00158 1.91119 a38 1.90310 0.00005 0.00000 0.00007 0.00007 1.90318 a39 1.89969 -0.00009 0.00000 0.00036 0.00036 1.90006 a40 1.90309 0.00004 0.00000 0.00002 0.00002 1.90311 d1 -0.00148 0.00050 0.00000 0.00488 0.00488 0.00340 d2 -0.00343 0.00023 0.00000 -0.00239 -0.00239 -0.00582 d3 0.01646 0.00011 0.00000 0.00193 0.00193 0.01838 d4 3.18868 0.00017 0.00000 -0.00113 -0.00113 3.18755 d6 5.88231 -0.00089 0.00000 -0.00359 -0.00359 5.87872 d7 3.82007 -0.00027 0.00000 -0.00149 -0.00149 3.81858 d8 1.69199 0.00238 0.00000 -0.00465 -0.00465 1.68733 d10 3.08560 0.00057 0.00000 -0.00976 -0.00976 3.07584 d11 1.04734 -0.00154 0.00000 -0.01703 -0.01703 1.03030 d12 5.23271 -0.01327 0.00000 -0.02125 -0.02125 5.21146 d13 3.14388 -0.00029 0.00000 -0.00159 -0.00159 3.14229 d14 3.13704 -0.00002 0.00000 0.00602 0.00602 3.14305 d15 3.15230 0.00014 0.00000 -0.00098 -0.00098 3.15132 d16 3.13851 0.00002 0.00000 -0.00104 -0.00104 3.13747 d17 3.13652 -0.00020 0.00000 0.00033 0.00033 3.13684 d18 5.46940 0.02280 0.00000 0.20069 0.20069 5.67009 d19 3.07044 -0.00006 0.00000 0.00554 0.00554 3.07598 d20 1.01209 0.00014 0.00000 -0.00128 -0.00128 1.01081 d21 5.12242 -0.00002 0.00000 0.01343 0.01343 5.13585 d22 3.11096 -0.00002 0.00000 -0.00355 -0.00355 3.10742 d23 1.04591 0.00011 0.00000 -0.00518 -0.00518 1.04073 d24 5.20354 -0.00065 0.00000 -0.00537 -0.00537 5.19817 d25 3.06726 -0.00009 0.00000 0.00082 0.00082 3.06809 d26 0.98471 -0.00100 0.00000 0.00252 0.00252 0.98723 d27 5.11964 0.00119 0.00000 0.00781 0.00781 5.12744 d28 3.27618 -0.00004 0.00000 -0.00629 -0.00629 3.26989 d29 1.19485 -0.00049 0.00000 -0.00313 -0.00313 1.19172 d30 5.33352 -0.00057 0.00000 0.00059 0.00059 5.33411 d31 3.12933 -0.00010 0.00000 0.00464 0.00464 3.13397 d32 1.05667 0.00055 0.00000 -0.00033 -0.00033 1.05634 d33 5.22652 -0.00045 0.00000 0.00353 0.00353 5.23006 d34 1.89689 -0.00118 0.00000 -0.03420 -0.03420 1.86269 d35 -0.24551 -0.00352 0.00000 -0.03672 -0.03672 -0.28223 d36 3.94512 0.00018 0.00000 -0.03927 -0.03927 3.90585 d37 -1.04400 0.00022 0.00000 -0.01615 -0.01615 -1.06016 d38 3.15313 -0.00004 0.00000 -0.01753 -0.01753 3.13560 d39 1.06616 -0.00015 0.00000 -0.01710 -0.01710 1.04907 d5 7.40491 0.03273 0.00000 0.17514 0.17514 7.58005 d9 3.66519 -0.03521 0.00000 0.00000 0.00000 3.66519 Item Value Threshold Converged? Maximum Force 0.032732 0.002500 NO RMS Force 0.004831 0.001667 NO Maximum Displacement 0.200688 0.010000 NO RMS Displacement 0.025928 0.006667 NO Predicted change in Energy=-6.440469D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.358287( 1) 3 3 N 2 1.350916( 2) 1 121.219( 42) 4 4 C 3 1.340644( 3) 2 119.557( 43) 1 0.195( 82) 0 5 5 C 4 1.367176( 4) 3 121.627( 44) 2 -0.333( 83) 0 6 6 C 1 1.409541( 5) 2 120.926( 45) 3 1.053( 84) 0 7 7 C 6 1.501599( 6) 1 120.183( 46) 2 182.633( 85) 0 8 8 Si 7 1.966119( 7) 6 110.855( 47) 1 434.305( 86) 0 9 9 C 8 1.887236( 8) 7 110.733( 48) 6 336.826( 87) 0 10 10 C 8 1.879664( 9) 7 106.959( 49) 6 218.789( 88) 0 11 11 C 8 1.879989( 10) 7 112.287( 50) 6 96.677( 89) 0 12 12 Si 7 1.934242( 11) 6 115.876( 51) 1 210.000( 90) 0 13 13 C 12 1.880503( 12) 7 108.657( 52) 6 176.233( 91) 0 14 14 C 12 1.885089( 13) 7 106.570( 53) 6 59.032( 92) 0 15 15 C 12 1.894947( 14) 7 114.109( 54) 6 298.595( 93) 0 16 16 C 3 1.494799( 15) 2 119.278( 55) 1 180.040( 94) 0 17 17 H 1 1.069114( 16) 2 119.011( 56) 3 180.084( 95) 0 18 18 H 2 1.069397( 17) 1 122.227( 57) 6 180.557( 96) 0 19 19 H 4 1.068818( 18) 3 116.871( 58) 2 179.764( 97) 0 20 20 H 5 1.066355( 19) 4 118.304( 59) 3 179.728( 98) 0 21 21 H 7 1.094431( 20) 6 106.486( 60) 1 324.872( 99) 0 22 22 H 9 1.088826( 21) 8 108.079( 61) 7 176.241(100) 0 23 23 H 9 1.086702( 22) 8 113.011( 62) 7 57.915(101) 0 24 24 H 9 1.086367( 23) 8 113.322( 63) 7 294.262(102) 0 25 25 H 10 1.088481( 24) 8 109.566( 64) 7 178.042(103) 0 26 26 H 10 1.088482( 25) 8 111.505( 65) 7 59.629(104) 0 27 27 H 10 1.084820( 26) 8 113.383( 66) 7 297.833(105) 0 28 28 H 11 1.088824( 27) 8 108.689( 67) 7 175.788(106) 0 29 29 H 11 1.084910( 28) 8 113.832( 68) 7 56.564(107) 0 30 30 H 11 1.087390( 29) 8 111.936( 69) 7 293.781(108) 0 31 31 H 13 1.088671( 30) 12 108.880( 70) 7 187.351(109) 0 32 32 H 13 1.086055( 31) 12 113.422( 71) 7 68.280(110) 0 33 33 H 13 1.087481( 32) 12 112.169( 72) 7 305.622(111) 0 34 34 H 14 1.088280( 33) 12 110.595( 73) 7 179.563(112) 0 35 35 H 14 1.087993( 34) 12 111.132( 74) 7 60.524(113) 0 36 36 H 14 1.088159( 35) 12 112.725( 75) 7 299.660(114) 0 37 37 H 15 1.088445( 36) 12 110.558( 76) 7 106.724(115) 0 38 38 H 15 1.084987( 37) 12 114.979( 77) 7 -16.170(116) 0 39 39 H 15 1.087775( 38) 12 109.503( 78) 7 223.789(117) 0 40 40 H 16 1.079353( 39) 3 109.044( 79) 2 -60.742(118) 0 41 41 H 16 1.077750( 40) 3 108.865( 80) 2 179.657(119) 0 42 42 H 16 1.079221( 41) 3 109.040( 81) 2 60.107(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.358287 3 7 0 1.155292 0.000000 2.058482 4 6 0 2.325295 0.003966 1.403955 5 6 0 2.382648 0.001266 0.037986 6 6 0 1.208940 -0.022228 -0.724414 7 6 0 1.191259 0.037743 -2.224711 8 14 0 0.760703 1.852178 -2.847662 9 6 0 -0.176470 2.810007 -1.518779 10 6 0 -0.356179 1.666145 -4.348030 11 6 0 2.300254 2.845323 -3.269330 12 14 0 2.650516 -0.859758 -3.122683 13 6 0 2.367778 -0.758630 -4.979057 14 6 0 2.578299 -2.667075 -2.591693 15 6 0 4.362072 -0.160438 -2.707535 16 6 0 1.104660 -0.000915 3.552423 17 1 0 -0.934970 0.001366 -0.518493 18 1 0 -0.904612 0.007832 1.928572 19 1 0 3.212360 0.007728 2.000171 20 1 0 3.341860 0.009130 -0.427810 21 1 0 0.304768 -0.517109 -2.547283 22 1 0 -0.333141 3.824841 -1.880867 23 1 0 0.371651 2.885715 -0.583497 24 1 0 -1.159425 2.399585 -1.305362 25 1 0 -0.649855 2.650452 -4.708148 26 1 0 -1.270356 1.129504 -4.100866 27 1 0 0.117179 1.148561 -5.175601 28 1 0 1.994021 3.807562 -3.676585 29 1 0 2.936737 2.373724 -4.010621 30 1 0 2.905208 3.050154 -2.389278 31 1 0 3.112987 -1.371885 -5.482830 32 1 0 2.462475 0.247850 -5.375975 33 1 0 1.391884 -1.142464 -5.267009 34 1 0 3.372420 -3.238227 -3.068673 35 1 0 1.633782 -3.123327 -2.880574 36 1 0 2.689544 -2.794140 -1.516718 37 1 0 4.905663 -0.842011 -2.055860 38 1 0 4.356076 0.820256 -2.243425 39 1 0 4.948541 -0.070500 -3.619249 40 1 0 0.594046 0.888820 3.888050 41 1 0 2.112110 -0.006888 3.935248 42 1 0 0.584912 -0.885756 3.886543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358287 0.000000 3 N 2.360519 1.350916 0.000000 4 C 2.716266 2.325747 1.340644 0.000000 5 C 2.382951 2.724006 2.364066 1.367176 0.000000 6 C 1.409541 2.408251 2.783502 2.403517 1.399785 7 C 2.523858 3.776029 4.283510 3.801894 2.557447 8 Si 3.481151 4.658245 5.258946 4.892861 3.792565 9 C 3.199057 4.025517 4.739887 4.761834 4.106291 10 C 4.669932 5.955246 6.789991 6.560372 5.432323 11 C 4.906684 5.899311 6.147551 5.469326 4.362773 12 Si 4.185160 5.276695 5.460709 4.619766 3.286783 13 C 5.565330 6.807629 7.181406 6.428546 5.074286 14 C 4.525239 5.418787 5.546383 4.812866 3.751471 15 C 5.136552 5.965260 5.746660 4.591279 3.388533 16 C 3.720213 2.456524 1.494799 2.471010 3.739590 17 H 1.069114 2.096776 3.318131 3.784856 3.363964 18 H 2.130205 1.069397 2.064012 3.272237 3.792155 19 H 3.784178 3.275871 2.057909 1.068818 2.130407 20 H 3.369144 3.789228 3.311013 2.094945 1.066355 21 H 2.617048 3.951426 4.712098 4.468371 3.357069 22 H 4.275284 5.023197 5.688876 5.697054 5.067271 23 H 2.967481 3.498000 3.990176 4.008887 3.570770 24 H 2.967532 3.767930 4.736177 5.022217 4.483615 25 H 5.441862 6.651980 7.488039 7.294739 6.224150 26 H 4.439221 5.717686 6.715439 6.670727 5.634488 27 H 5.302808 6.635105 7.397894 7.033949 5.799149 28 H 5.656052 6.619938 6.934839 6.355232 5.332631 29 H 5.508546 6.563853 6.755896 5.941991 4.725124 30 H 4.842760 5.638078 5.669940 4.899406 3.931971 31 H 6.452455 7.640264 7.911133 7.066912 5.735708 32 H 5.918304 7.174643 7.552570 6.785702 5.420162 33 H 5.566322 6.865647 7.417817 6.832812 5.516584 34 H 5.592503 6.438735 6.456740 5.622517 4.596226 35 H 4.552156 5.512926 5.863309 5.349331 4.340722 36 H 4.164288 4.827682 4.789906 4.061084 3.213344 37 H 5.385264 6.035802 5.630459 4.398215 3.385396 38 H 4.968015 5.711440 5.424412 4.253679 3.125700 39 H 6.131230 7.019180 6.828640 5.667410 4.468145 40 H 4.032348 2.746379 2.110052 3.154508 4.337032 41 H 4.466232 3.331934 2.106608 2.540277 3.906649 42 H 4.028884 2.742037 2.109906 3.159712 4.339361 6 7 8 9 10 6 C 0.000000 7 C 1.501599 0.000000 8 Si 2.867490 1.966119 0.000000 9 C 3.251451 3.170878 1.887236 0.000000 10 C 4.293110 3.091075 1.879664 3.057021 0.000000 11 C 3.986278 3.194309 1.879989 3.033123 3.100112 12 Si 2.920837 1.934242 3.316871 4.902196 4.113621 13 C 4.470702 3.099166 3.733879 5.584074 3.701036 14 C 3.515265 3.061796 4.877790 6.224012 5.520207 15 C 3.727481 3.213480 4.127968 5.552932 5.318790 16 C 4.278162 5.777913 6.671833 5.937986 8.205504 17 H 2.153905 2.726417 3.424302 3.076419 4.215666 18 H 3.392100 4.652239 5.383985 4.501844 6.515098 19 H 3.382004 4.683522 5.737082 5.632046 7.468900 20 H 2.153672 2.802634 3.989346 4.627501 5.638202 21 H 2.094107 1.094431 2.431383 3.515552 2.906223 22 H 4.302946 4.096845 2.454096 1.088826 3.278322 23 H 3.029364 3.387667 2.519128 1.086702 4.023530 24 H 3.436835 3.456764 2.522942 1.086367 3.231249 25 H 5.144752 4.047643 2.467452 3.228254 1.088481 26 H 4.344401 3.281988 2.493587 3.269227 1.088482 27 H 4.730302 3.330964 2.515651 4.027279 1.084820 28 H 4.898873 4.118726 2.455954 3.219048 3.249607 29 H 4.418713 3.419500 2.521826 4.011443 3.384939 30 H 3.884409 3.469774 2.498833 3.211258 4.048313 31 H 5.299952 4.036760 4.782461 6.634941 4.748948 32 H 4.825071 3.404498 3.444164 5.329788 3.318590 33 H 4.682260 3.269360 3.901219 5.668419 3.433443 34 H 4.529773 4.025136 5.725569 7.181777 6.292223 35 H 3.800832 3.258580 5.051634 6.351058 5.390029 36 H 3.240899 3.281108 5.203855 6.294481 6.098106 37 H 4.013795 3.820899 5.006625 6.281223 6.263535 38 H 3.594668 3.260176 3.789021 5.002819 5.229746 39 H 4.729377 4.009192 4.672261 6.242998 5.629131 40 H 4.741617 6.200552 6.806296 5.789513 8.327075 41 H 4.746409 6.228567 7.161724 6.551252 8.803646 42 H 4.732443 6.210308 7.271637 6.592107 8.672142 11 12 13 14 15 11 C 0.000000 12 Si 3.724489 0.000000 13 C 3.989512 1.880503 0.000000 14 C 5.560849 1.885089 3.063656 0.000000 15 C 3.687995 1.894947 3.081372 3.078717 0.000000 16 C 7.487779 6.905384 8.657699 6.857856 7.058560 17 H 5.110956 4.514316 5.601996 4.874607 5.733824 18 H 6.733550 6.237533 7.681883 6.302269 7.018530 19 H 6.054050 5.226072 7.071792 5.351805 4.848981 20 H 4.147671 2.914664 4.717217 3.525264 2.503345 21 H 3.976087 2.439472 3.198103 3.129420 4.076102 22 H 3.134016 5.691203 6.156456 7.150296 6.213764 23 H 3.306787 5.066484 6.048696 6.303621 5.451060 24 H 4.003153 5.333069 5.992622 6.426218 6.245538 25 H 3.288057 5.072251 4.560849 6.570880 6.084651 26 H 4.047807 4.504136 4.191931 5.612822 5.943868 27 H 3.358376 3.829572 2.956553 5.224249 5.081727 28 H 1.088824 4.745700 4.763007 6.590850 4.721414 29 H 1.084910 3.365378 3.327646 5.248952 3.186157 30 H 1.087390 3.986247 4.637092 5.730145 3.540006 31 H 4.831663 2.458953 1.088671 3.212800 3.275680 32 H 3.348304 2.517833 1.086055 4.032671 3.300870 33 H 4.551737 2.502441 1.087481 3.299899 4.041942 34 H 6.180566 2.486197 3.287442 1.088280 3.253094 35 H 6.018314 2.493212 3.245638 1.087993 4.031404 36 H 5.918339 2.514453 4.029221 1.088159 3.339428 37 H 4.675157 2.494817 3.872065 3.005761 1.088445 38 H 3.062643 2.550388 3.732277 3.929792 1.084987 39 H 3.954477 2.480005 2.997155 3.662803 1.087775 40 H 7.613615 7.512455 9.191616 7.653021 7.668163 41 H 7.750899 7.129632 8.949598 7.063631 7.015160 42 H 8.250446 7.307300 9.043983 7.008155 7.633800 16 17 18 19 20 16 C 0.000000 17 H 4.553290 0.000000 18 H 2.583437 2.447261 0.000000 19 H 2.617625 4.852221 4.117595 0.000000 20 H 4.565897 4.277797 4.856445 2.431432 0.000000 21 H 6.173549 2.433466 4.665988 5.422996 3.740725 22 H 6.798848 4.103318 5.422911 6.496414 5.493329 23 H 5.096644 3.167168 4.027598 4.798727 4.137768 24 H 5.872526 2.533969 4.030352 5.979969 5.171648 25 H 8.851277 4.965094 7.148034 8.179379 6.421189 26 H 8.092675 3.770753 6.143780 7.653481 6.001592 27 H 8.858602 4.910370 7.267365 7.897680 5.851358 28 H 8.219126 5.748013 7.365989 6.938923 5.176804 29 H 8.136035 5.728277 7.458379 6.465565 4.311841 30 H 6.917717 5.248039 6.512625 5.349576 3.644976 31 H 9.356748 6.551062 8.542459 7.609764 5.245266 32 H 9.034481 5.932834 8.046819 7.418054 5.031367 33 H 8.897641 5.410268 7.640252 7.579510 5.342885 34 H 7.711150 5.962549 7.335009 6.021214 4.185740 35 H 7.170277 4.684188 6.274989 6.009749 4.329650 36 H 6.000846 4.684912 5.713057 4.526843 3.077265 37 H 6.826998 6.098177 7.096282 4.476686 2.412564 38 H 6.696110 5.625046 6.763167 4.469496 2.232268 39 H 8.137146 6.650981 8.064976 5.882033 3.573940 40 H 1.079353 4.747956 2.619480 3.346040 5.191434 41 H 1.077750 5.396347 3.623200 2.226047 4.533079 42 H 1.079221 4.743560 2.617410 3.355622 5.197617 21 22 23 24 25 21 H 0.000000 22 H 4.438870 0.000000 23 H 3.929395 1.749817 0.000000 24 H 3.491896 1.745080 1.761137 0.000000 25 H 3.951466 3.077826 4.255769 3.449862 0.000000 26 H 2.757892 3.615468 4.260557 3.072500 1.751313 27 H 3.117323 4.268552 4.916287 4.263043 1.750009 28 H 4.778250 2.939487 3.612351 4.189191 3.064817 29 H 4.174390 4.163376 4.311262 4.908935 3.664255 30 H 4.417309 3.368313 3.115574 4.256684 4.263261 31 H 4.151406 7.201104 7.045960 7.066027 5.562222 32 H 3.639005 5.729408 5.856426 5.858159 3.988119 33 H 2.994961 6.254261 6.261181 5.894908 4.343643 34 H 4.133621 8.064056 7.258333 7.445255 7.317317 35 H 2.944441 7.290078 6.555770 6.386381 6.472368 36 H 3.454575 7.285612 6.205182 6.467922 7.140055 37 H 4.638457 7.018205 6.051533 6.917838 7.077832 38 H 4.277146 5.581016 4.785095 5.813347 5.872293 39 H 4.786773 6.789095 6.237220 6.983025 6.319123 40 H 6.593470 6.539136 4.902223 5.685825 8.862576 41 H 6.749075 7.381639 5.640515 6.630086 9.455062 42 H 6.450466 7.503037 5.852413 6.386866 9.375400 26 27 28 29 30 26 H 0.000000 27 H 1.755184 0.000000 28 H 4.243602 3.583276 0.000000 29 H 4.388150 3.287569 1.748194 0.000000 30 H 4.904464 4.376387 1.749597 1.757073 0.000000 31 H 5.232635 3.927073 5.598327 4.028405 5.400710 32 H 4.041936 2.520287 3.972269 2.570692 4.119379 33 H 3.689072 2.623361 5.234001 4.040874 5.305613 34 H 6.457389 5.854883 7.205046 5.707109 6.342208 35 H 5.292419 5.080970 6.985744 5.761273 6.322164 36 H 6.144396 5.962330 6.980776 5.743473 5.913006 37 H 6.797950 6.051838 5.720396 4.247200 4.388842 38 H 5.933166 5.164659 4.069060 2.747867 2.664346 39 H 6.351901 5.220192 4.875637 3.189790 3.927660 40 H 8.207113 9.079904 8.228165 8.371509 7.029771 41 H 8.792701 9.397999 8.514926 8.335716 7.069239 42 H 8.444051 9.299445 9.011866 8.861179 7.762802 31 32 33 34 35 31 H 0.000000 32 H 1.748749 0.000000 33 H 1.749688 1.758127 0.000000 34 H 3.062466 4.278362 3.625938 0.000000 35 H 3.468045 4.275347 3.110852 1.752554 0.000000 36 H 4.234638 4.919261 4.298445 1.752740 1.755876 37 H 3.903662 4.263816 4.769527 3.019682 4.073053 38 H 4.104205 3.704895 4.666987 4.256748 4.834118 39 H 2.921609 3.060712 4.063746 3.580752 4.566510 40 H 9.963396 9.472278 9.411576 8.552654 7.936791 41 H 9.568968 9.321294 9.299988 7.815679 7.509754 42 H 9.716617 9.518643 9.192639 7.853620 7.204216 36 37 38 39 40 36 H 0.000000 37 H 3.002110 0.000000 38 H 4.045898 1.760783 0.000000 39 H 4.116056 1.743919 1.742800 0.000000 40 H 6.867811 7.544262 7.193925 8.731636 0.000000 41 H 6.150295 6.662937 6.625371 8.069684 1.763247 42 H 6.104641 7.347309 7.396531 8.720253 1.774600 41 42 41 H 0.000000 42 H 1.762701 0.000000 Interatomic angles: C1-C2-N3=121.2191 C2-N3-C4=119.5571 N3-C4-C5=121.6273 C2-C1-C6=120.9264 C1-C6-C7=120.1829 C6-C7-Si8=110.855 C7-Si8-C9=110.7333 C7-Si8-C10=106.9593 C9-Si8-C10=108.4948 C7-Si8-C11=112.2872 C9-Si8-C11=107.2464 C10-Si8-C11=111.0906 C6-C7-Si12=115.8765 Si8-C7-Si12=116.5082 C7-Si12-C13=108.6574 C7-Si12-C14=106.5703 C13-Si12-C14=108.8967 C7-Si12-C15=114.1089 C13-Si12-C15=109.4039 C14-Si12-C15=109.0692 C2-N3-C16=119.2779 C4-N3-C16=121.1647 C2-C1-H17=119.0108 C6-C1-H17=120.0557 C1-C2-H18=122.2272 N3-C2-H18=116.5521 N3-C4-H19=116.8708 C5-C4-H19=121.5018 C4-C5-H20=118.3038 C6-C7-H21=106.4856 Si8-C7-H21=101.3673 Si12-C7-H21=103.8286 Si8-C9-H22=108.0793 Si8-C9-H23=113.0114 H22-C9-H23=107.0888 Si8-C9-H24=113.3223 H22-C9-H24=106.6937 H23-C9-H24=108.2775 Si8-C10-H25=109.5664 Si8-C10-H26=111.5051 H25-C10-H26=107.1192 Si8-C10-H27=113.3829 H25-C10-H27=107.2649 H26-C10-H27=107.7264 Si8-C11-H28=108.6887 Si8-C11-H29=113.8317 H28-C11-H29=107.0728 Si8-C11-H30=111.9364 H28-C11-H30=107.0206 H29-C11-H30=107.9682 Si12-C13-H31=108.8804 Si12-C13-H32=113.4224 H31-C13-H32=107.0514 Si12-C13-H33=112.1686 H31-C13-H33=107.0331 H32-C13-H33=107.9731 Si12-C14-H34=110.5949 Si12-C14-H35=111.1319 H34-C14-H35=107.2786 Si12-C14-H36=112.7246 H34-C14-H36=107.2832 H35-C14-H36=107.5828 Si12-C15-H37=110.5585 Si12-C15-H38=114.9795 H37-C15-H38=108.219 Si12-C15-H39=109.5031 H37-C15-H39=106.5188 H38-C15-H39=106.6646 N3-C16-H40=109.0439 N3-C16-H41=108.8652 H40-C16-H41=109.6536 N3-C16-H42=109.0401 H40-C16-H42=110.5946 H41-C16-H42=109.6132 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.755373 0.627060 -1.158413 2 6 0 -3.096334 0.568147 -0.950334 3 7 0 -3.618416 -0.184271 0.042778 4 6 0 -2.800656 -0.884032 0.842108 5 6 0 -1.443881 -0.862736 0.675146 6 6 0 -0.864551 -0.114423 -0.356262 7 6 0 0.617766 0.008443 -0.562270 8 14 0 1.283099 1.718774 0.143226 9 6 0 -0.106221 2.993417 0.225284 10 6 0 2.589147 2.336892 -1.058983 11 6 0 1.986897 1.548940 1.878213 12 14 0 1.661894 -1.564168 -0.140389 13 6 0 3.459503 -1.228120 -0.578527 14 6 0 1.014169 -2.950733 -1.241047 15 6 0 1.546381 -2.106814 1.671520 16 6 0 -5.100773 -0.218136 0.232245 17 1 0 -1.380325 1.234961 -1.953901 18 1 0 -3.791326 1.114891 -1.551720 19 1 0 -3.259130 -1.461368 1.615967 20 1 0 -0.843069 -1.435902 1.344189 21 1 0 0.771735 0.144018 -1.637301 22 1 0 0.291719 3.898029 0.682301 23 1 0 -0.944575 2.669290 0.836041 24 1 0 -0.486506 3.278607 -0.751571 25 1 0 2.963172 3.303251 -0.725745 26 1 0 2.177731 2.479253 -2.056611 27 1 0 3.443138 1.673523 -1.145449 28 1 0 2.404240 2.507990 2.180844 29 1 0 2.782471 0.815719 1.958710 30 1 0 1.219460 1.292328 2.604579 31 1 0 4.027659 -2.150006 -0.466580 32 1 0 3.928118 -0.485613 0.060689 33 1 0 3.576888 -0.904876 -1.610200 34 1 0 1.565666 -3.871534 -1.061246 35 1 0 1.132540 -2.703502 -2.293946 36 1 0 -0.038743 -3.165922 -1.070278 37 1 0 0.940032 -3.006053 1.763290 38 1 0 1.148593 -1.358818 2.349357 39 1 0 2.537966 -2.363708 2.037605 40 1 0 -5.451296 0.779919 0.446770 41 1 0 -5.331556 -0.869043 1.059653 42 1 0 -5.562033 -0.597457 -0.666683 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5584834 0.3052406 0.2388387 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1424.4300812287 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.67217030 A.U. after 16 cycles Convg = 0.5423D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000405917 -0.008463356 -0.000164215 2 6 0.000500817 0.000582559 -0.000214361 3 7 -0.000675654 -0.000132528 0.000544280 4 6 0.000225629 0.000067076 -0.000916813 5 6 0.000734141 -0.001265209 0.001611677 6 6 -0.000871231 0.010104372 -0.001907911 7 6 0.000155686 0.000118993 0.002352816 8 14 0.001887411 -0.000424747 -0.000458609 9 6 0.000173174 0.000263867 -0.000260607 10 6 -0.000045926 0.000046065 0.000274862 11 6 -0.000029505 -0.000373428 0.000302393 12 14 -0.001691520 -0.001706171 -0.001638713 13 6 -0.000382448 -0.000389716 0.000243510 14 6 -0.000200793 0.000159916 0.000238640 15 6 -0.000008150 -0.000513989 0.000211196 16 6 0.000110867 0.000007010 -0.000122160 17 1 0.000401607 -0.000031207 0.000481806 18 1 -0.000011895 -0.000132092 -0.000075071 19 1 0.000014422 0.000156987 0.000033950 20 1 -0.000518028 0.000133049 0.000510193 21 1 -0.000382139 0.000737346 -0.000239724 22 1 0.000077281 0.000051624 -0.000052288 23 1 -0.000054678 0.000413560 -0.000185822 24 1 -0.000108507 -0.000468597 0.000031699 25 1 -0.000022951 -0.000014405 -0.000011694 26 1 0.000050430 0.000006179 -0.000047590 27 1 0.000338104 -0.000163449 -0.000129599 28 1 0.000249280 0.000070948 0.000156635 29 1 0.000319776 -0.000684123 -0.000309970 30 1 0.000376915 -0.000154676 0.000233787 31 1 -0.000028623 0.000011607 -0.000048827 32 1 -0.000035907 0.000393801 0.000118513 33 1 -0.000024276 0.000076305 -0.000073773 34 1 -0.000015230 0.000100932 -0.000002322 35 1 0.000011070 -0.000145817 -0.000012799 36 1 0.000230877 0.000204223 -0.000006763 37 1 0.000185143 0.000485713 0.000418765 38 1 -0.000306236 0.001016749 -0.000762877 39 1 -0.000202965 -0.000120226 -0.000199483 40 1 -0.000001430 -0.000033323 0.000060348 41 1 0.000002702 0.000019373 -0.000044945 42 1 -0.000021322 -0.000011193 0.000061869 ------------------------------------------------------------------- Cartesian Forces: Max 0.010104372 RMS 0.001292666 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.001449( 1) 3 N 2 0.000791( 2) 1 0.008122( 42) 4 C 3 -0.000209( 3) 2 0.004598( 43) 1 -0.004346( 82) 0 5 C 4 -0.002109( 4) 3 0.001244( 44) 2 -0.002517( 83) 0 6 C 1 0.000459( 5) 2 0.006897( 45) 3 -0.003830( 84) 0 7 C 6 -0.000187( 6) 1 -0.001191( 46) 2 -0.001136( 85) 0 8 Si 7 -0.001879( 7) 6 0.007639( 47) 1 0.014904( 86) 0 9 C 8 -0.000240( 8) 7 0.001895( 48) 6 -0.000189( 87) 0 10 C 8 -0.000246( 9) 7 -0.000775( 49) 6 -0.001193( 88) 0 11 C 8 0.000062( 10) 7 -0.006585( 50) 6 0.000534( 89) 0 12 Si 7 -0.000961( 11) 6 0.007936( 51) 1 0.000870( 90) 0 13 C 12 -0.000161( 12) 7 -0.002049( 52) 6 -0.000025( 91) 0 14 C 12 -0.000246( 13) 7 -0.000342( 53) 6 -0.001586( 92) 0 15 C 12 -0.000052( 14) 7 -0.002448( 54) 6 -0.006107( 93) 0 16 C 3 -0.000048( 15) 2 0.000444( 55) 1 0.000080( 94) 0 17 H 1 -0.000585( 16) 2 -0.000458( 56) 3 -0.000054( 95) 0 18 H 2 -0.000031( 17) 1 -0.000140( 57) 6 0.000226( 96) 0 19 H 4 0.000031( 18) 3 -0.000040( 58) 2 -0.000283( 97) 0 20 H 5 -0.000688( 19) 4 -0.000471( 59) 3 -0.000242( 98) 0 21 H 7 0.000006( 20) 6 0.000586( 60) 1 0.001619( 99) 0 22 H 9 0.000054( 21) 8 -0.000143( 61) 7 -0.000118( 100) 0 23 H 9 -0.000159( 22) 8 0.000375( 62) 7 0.000732( 101) 0 24 H 9 0.000281( 23) 8 -0.000610( 63) 7 0.000480( 102) 0 25 H 10 -0.000003( 24) 8 0.000055( 64) 7 -0.000023( 103) 0 26 H 10 -0.000056( 25) 8 0.000062( 65) 7 -0.000053( 104) 0 27 H 10 0.000324( 26) 8 -0.000469( 66) 7 -0.000030( 105) 0 28 H 11 -0.000066( 27) 8 0.000494( 67) 7 0.000335( 106) 0 29 H 11 0.000697( 28) 8 -0.000698( 68) 7 -0.000478( 107) 0 30 H 11 0.000370( 29) 8 0.000081( 69) 7 0.000547( 108) 0 31 H 13 -0.000004( 30) 12 0.000118( 70) 7 0.000012( 109) 0 32 H 13 0.000319( 31) 12 -0.000485( 71) 7 -0.000215( 110) 0 33 H 13 0.000014( 32) 12 0.000167( 72) 7 0.000135( 111) 0 34 H 14 -0.000063( 33) 12 -0.000164( 73) 7 0.000018( 112) 0 35 H 14 0.000055( 34) 12 0.000256( 74) 7 0.000106( 113) 0 36 H 14 -0.000007( 35) 12 -0.000455( 75) 7 -0.000407( 114) 0 37 H 15 0.000039( 36) 12 0.000933( 76) 7 -0.000940( 115) 0 38 H 15 0.000594( 37) 12 -0.000723( 77) 7 -0.002063( 116) 0 39 H 15 0.000048( 38) 12 -0.000627( 78) 7 -0.000029( 117) 0 40 H 16 -0.000008( 39) 3 0.000136( 79) 2 0.000030( 118) 0 41 H 16 -0.000014( 40) 3 -0.000087( 80) 2 0.000037( 119) 0 42 H 16 0.000039( 41) 3 0.000108( 81) 2 -0.000021( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.014903632 RMS 0.002329579 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 2 out of a maximum of 130 on scan point 10 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 Trust test= 1.10D+00 RLast= 2.84D-01 DXMaxT set to 4.00D-01 Eigenvalues --- 0.00037 0.00164 0.00231 0.00557 0.00624 Eigenvalues --- 0.00753 0.01121 0.02310 0.03593 0.04093 Eigenvalues --- 0.05118 0.06414 0.07620 0.07714 0.07813 Eigenvalues --- 0.07983 0.08014 0.08167 0.08270 0.08286 Eigenvalues --- 0.08409 0.08639 0.09205 0.09298 0.09464 Eigenvalues --- 0.09773 0.10615 0.12986 0.13199 0.15903 Eigenvalues --- 0.16843 0.17666 0.17825 0.18320 0.18579 Eigenvalues --- 0.18700 0.19328 0.19603 0.19885 0.20060 Eigenvalues --- 0.20558 0.20874 0.21306 0.21798 0.22196 Eigenvalues --- 0.23093 0.24339 0.26453 0.27502 0.28294 Eigenvalues --- 0.29939 0.30122 0.30224 0.30639 0.31128 Eigenvalues --- 0.31462 0.31665 0.31746 0.32338 0.32480 Eigenvalues --- 0.32700 0.32955 0.33131 0.33595 0.33758 Eigenvalues --- 0.33795 0.34126 0.34200 0.34541 0.35099 Eigenvalues --- 0.35137 0.35797 0.36159 0.36403 0.37625 Eigenvalues --- 0.37867 0.38335 0.38352 0.38379 0.38406 Eigenvalues --- 0.38443 0.38502 0.38523 0.38559 0.38587 Eigenvalues --- 0.38616 0.38758 0.38987 0.39199 0.39289 Eigenvalues --- 0.39452 0.39553 0.39875 0.40077 0.40575 Eigenvalues --- 0.40761 0.41155 0.41245 0.41314 0.41542 Eigenvalues --- 0.41619 0.43943 0.44742 0.46602 0.47271 Eigenvalues --- 0.49061 0.49633 0.50299 0.51851 0.56245 Eigenvalues --- 0.58141 0.60376 0.61852 0.76035 0.84103 Eigenvalues --- 0.95855 2.12058 3.47154 24.160271000.00000 RFO step: Lambda=-1.47499511D-03. Quartic linear search produced a step of 0.30628. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.56679 0.00145 -0.00018 -0.00082 -0.00100 2.56579 r2 2.55286 0.00079 0.00063 -0.00179 -0.00116 2.55170 r3 2.53345 -0.00021 0.00033 0.00167 0.00200 2.53545 r4 2.58359 -0.00211 0.00009 -0.00345 -0.00335 2.58023 r5 2.66365 0.00046 -0.00011 0.00182 0.00171 2.66536 r6 2.83761 -0.00019 -0.00214 -0.01444 -0.01658 2.82103 r7 3.71543 -0.00188 -0.00319 0.00199 -0.00120 3.71423 r8 3.56636 -0.00024 -0.00024 -0.00242 -0.00266 3.56369 r9 3.55205 -0.00025 -0.00017 -0.00076 -0.00093 3.55112 r10 3.55266 0.00006 -0.00071 0.00202 0.00130 3.55397 r11 3.65519 -0.00096 -0.00146 0.00800 0.00654 3.66172 r12 3.55364 -0.00016 -0.00003 -0.00097 -0.00101 3.55263 r13 3.56230 -0.00025 -0.00100 -0.00105 -0.00205 3.56025 r14 3.58093 -0.00005 0.00014 -0.00290 -0.00276 3.57817 r15 2.82476 -0.00005 0.00008 -0.00138 -0.00130 2.82346 r16 2.02033 -0.00058 0.00097 -0.00146 -0.00049 2.01984 r17 2.02087 -0.00003 -0.00003 0.00016 0.00013 2.02100 r18 2.01977 0.00003 0.00001 0.00000 0.00001 2.01978 r19 2.01512 -0.00069 0.00067 -0.00252 -0.00185 2.01327 r20 2.06817 0.00001 0.00039 -0.00397 -0.00357 2.06460 r21 2.05758 0.00005 -0.00019 0.00006 -0.00014 2.05745 r22 2.05357 -0.00016 0.00020 -0.00020 0.00001 2.05357 r23 2.05294 0.00028 0.00002 0.00102 0.00104 2.05397 r24 2.05693 0.00000 0.00001 -0.00006 -0.00005 2.05688 r25 2.05693 -0.00006 -0.00005 -0.00017 -0.00023 2.05671 r26 2.05001 0.00032 0.00010 -0.00001 0.00009 2.05010 r27 2.05758 -0.00007 -0.00002 -0.00027 -0.00029 2.05729 r28 2.05018 0.00070 0.00029 0.00096 0.00125 2.05144 r29 2.05487 0.00037 0.00005 0.00047 0.00052 2.05539 r30 2.05729 0.00000 -0.00005 -0.00005 -0.00010 2.05719 r31 2.05235 0.00032 0.00036 -0.00012 0.00024 2.05259 r32 2.05504 0.00001 0.00001 -0.00008 -0.00008 2.05496 r33 2.05655 -0.00006 -0.00013 0.00016 0.00003 2.05658 r34 2.05601 0.00005 -0.00002 -0.00026 -0.00028 2.05573 r35 2.05632 -0.00001 0.00029 -0.00038 -0.00009 2.05623 r36 2.05686 0.00004 -0.00001 -0.00129 -0.00130 2.05556 r37 2.05033 0.00059 0.00024 -0.00032 -0.00008 2.05025 r38 2.05560 0.00005 -0.00011 0.00154 0.00143 2.05703 r39 2.03968 -0.00001 0.00004 0.00026 0.00030 2.03998 r40 2.03665 -0.00001 0.00000 -0.00013 -0.00014 2.03652 r41 2.03943 0.00004 -0.00005 0.00015 0.00010 2.03953 a1 2.11567 0.00812 -0.00030 0.00224 0.00194 2.11761 a2 2.08667 0.00460 0.00073 -0.00365 -0.00292 2.08375 a3 2.12280 0.00124 -0.00015 0.00176 0.00161 2.12440 a4 2.11056 0.00690 -0.00123 0.00370 0.00246 2.11303 a5 2.09759 -0.00119 0.00013 -0.00267 -0.00255 2.09504 a6 1.93478 0.00764 -0.00739 0.00911 0.00172 1.93651 a7 1.93266 0.00190 -0.01033 0.00993 -0.00041 1.93225 a8 1.86679 -0.00078 0.00169 -0.00247 -0.00079 1.86600 a9 1.95978 -0.00658 -0.00037 -0.00525 -0.00562 1.95416 a10 2.02243 0.00794 -0.00241 0.01024 0.00784 2.03026 a11 1.89643 -0.00205 -0.00263 0.00044 -0.00219 1.89424 a12 1.86000 -0.00034 -0.00406 0.01178 0.00772 1.86773 a13 1.99158 -0.00245 0.00357 -0.00808 -0.00451 1.98707 a14 2.08179 0.00044 -0.00027 0.00178 0.00152 2.08331 a15 2.07713 -0.00046 0.00156 -0.00397 -0.00241 2.07472 a16 2.13327 -0.00014 0.00051 -0.00264 -0.00212 2.13114 a17 2.03978 -0.00004 -0.00020 -0.00051 -0.00071 2.03907 a18 2.06479 -0.00047 0.00224 -0.00343 -0.00119 2.06360 a19 1.85852 0.00059 -0.00309 0.02465 0.02157 1.88009 a20 1.88634 -0.00014 0.00399 0.00102 0.00501 1.89134 a21 1.97242 0.00038 -0.00235 0.00249 0.00014 1.97256 a22 1.97785 -0.00061 -0.00144 -0.00515 -0.00659 1.97126 a23 1.91229 0.00006 0.00011 0.00060 0.00071 1.91300 a24 1.94613 0.00006 0.00053 -0.00209 -0.00155 1.94458 a25 1.97890 -0.00047 -0.00078 0.00153 0.00075 1.97965 a26 1.89698 0.00049 0.00201 -0.00131 0.00070 1.89768 a27 1.98674 -0.00070 -0.00279 0.00063 -0.00217 1.98457 a28 1.95366 0.00008 0.00024 0.00217 0.00242 1.95607 a29 1.90032 0.00012 0.00151 -0.00239 -0.00088 1.89944 a30 1.97959 -0.00049 -0.00284 0.00260 -0.00023 1.97936 a31 1.95771 0.00017 0.00123 -0.00002 0.00122 1.95893 a32 1.93024 -0.00016 0.00154 -0.00369 -0.00215 1.92810 a33 1.93962 0.00026 0.00015 0.00885 0.00900 1.94862 a34 1.96742 -0.00045 -0.00275 -0.00559 -0.00834 1.95907 a35 1.92961 0.00093 -0.00245 0.02546 0.02301 1.95262 a36 2.00677 -0.00072 0.00310 -0.01064 -0.00755 1.99922 a37 1.91119 -0.00063 -0.00048 -0.01555 -0.01603 1.89516 a38 1.90318 0.00014 0.00002 0.00134 0.00136 1.90454 a39 1.90006 -0.00009 0.00011 -0.00067 -0.00056 1.89950 a40 1.90311 0.00011 0.00000 0.00058 0.00058 1.90369 d1 0.00340 -0.00435 0.00149 0.00056 0.00206 0.00546 d2 -0.00582 -0.00252 -0.00073 -0.00443 -0.00517 -0.01099 d3 0.01838 -0.00383 0.00059 -0.00473 -0.00414 0.01424 d4 3.18755 -0.00114 -0.00035 0.00144 0.00109 3.18864 d6 5.87872 -0.00019 -0.00110 -0.00615 -0.00725 5.87147 d7 3.81858 -0.00119 -0.00046 -0.00654 -0.00699 3.81159 d8 1.68733 0.00053 -0.00142 -0.00103 -0.00246 1.68488 d10 3.07584 -0.00003 -0.00299 -0.00295 -0.00594 3.06990 d11 1.03030 -0.00159 -0.00522 -0.01378 -0.01899 1.01131 d12 5.21146 -0.00611 -0.00651 -0.00619 -0.01270 5.19876 d13 3.14229 0.00008 -0.00049 0.00026 -0.00023 3.14207 d14 3.14305 -0.00005 0.00184 0.00358 0.00542 3.14848 d15 3.15132 0.00023 -0.00030 -0.00096 -0.00126 3.15006 d16 3.13747 -0.00028 -0.00032 -0.00546 -0.00578 3.13169 d17 3.13684 -0.00024 0.00010 -0.00415 -0.00405 3.13279 d18 5.67009 0.00162 0.06147 -0.02197 0.03950 5.70959 d19 3.07598 -0.00012 0.00170 0.06259 0.06429 3.14027 d20 1.01081 0.00073 -0.00039 0.05971 0.05932 1.07012 d21 5.13585 0.00048 0.00411 0.06165 0.06576 5.20161 d22 3.10742 -0.00002 -0.00109 0.00962 0.00854 3.11595 d23 1.04073 -0.00005 -0.00159 0.01097 0.00938 1.05011 d24 5.19817 -0.00003 -0.00164 0.01170 0.01006 5.20823 d25 3.06809 0.00034 0.00025 0.00692 0.00717 3.07525 d26 0.98723 -0.00048 0.00077 0.00527 0.00605 0.99327 d27 5.12744 0.00055 0.00239 0.00484 0.00723 5.13467 d28 3.26989 0.00001 -0.00193 0.00608 0.00415 3.27404 d29 1.19172 -0.00021 -0.00096 0.00575 0.00479 1.19651 d30 5.33411 0.00014 0.00018 0.00445 0.00463 5.33874 d31 3.13397 0.00002 0.00142 -0.01149 -0.01007 3.12390 d32 1.05634 0.00011 -0.00010 -0.01479 -0.01490 1.04144 d33 5.23006 -0.00041 0.00108 -0.02026 -0.01918 5.21088 d34 1.86269 -0.00094 -0.01047 -0.21009 -0.22056 1.64213 d35 -0.28223 -0.00206 -0.01125 -0.22632 -0.23757 -0.51980 d36 3.90585 -0.00003 -0.01203 -0.20518 -0.21721 3.68864 d37 -1.06016 0.00003 -0.00495 -0.00961 -0.01456 -1.07471 d38 3.13560 0.00004 -0.00537 -0.00952 -0.01489 3.12072 d39 1.04907 -0.00002 -0.00524 -0.00921 -0.01445 1.03462 d5 7.58005 0.01490 0.05364 0.02191 0.07555 7.65560 d9 3.66519 0.00087 0.00000 0.00000 0.00000 3.66519 Item Value Threshold Converged? Maximum Force 0.014904 0.002500 NO RMS Force 0.002338 0.001667 NO Maximum Displacement 0.237568 0.010000 NO RMS Displacement 0.038326 0.006667 NO Predicted change in Energy=-1.335400D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.357758( 1) 3 3 N 2 1.350304( 2) 1 121.330( 42) 4 4 C 3 1.341702( 3) 2 119.390( 43) 1 0.313( 82) 0 5 5 C 4 1.365401( 4) 3 121.719( 44) 2 -0.630( 83) 0 6 6 C 1 1.410447( 5) 2 121.068( 45) 3 0.816( 84) 0 7 7 C 6 1.492826( 6) 1 120.037( 46) 2 182.696( 85) 0 8 8 Si 7 1.965485( 7) 6 110.954( 47) 1 438.633( 86) 0 9 9 C 8 1.885826( 8) 7 110.710( 48) 6 336.410( 87) 0 10 10 C 8 1.879174( 9) 7 106.914( 49) 6 218.388( 88) 0 11 11 C 8 1.880679( 10) 7 111.965( 50) 6 96.536( 89) 0 12 12 Si 7 1.937701( 11) 6 116.325( 51) 1 210.000( 90) 0 13 13 C 12 1.879971( 12) 7 108.532( 52) 6 175.892( 91) 0 14 14 C 12 1.884002( 13) 7 107.013( 53) 6 57.944( 92) 0 15 15 C 12 1.893485( 14) 7 113.850( 54) 6 297.867( 93) 0 16 16 C 3 1.494110( 15) 2 119.365( 55) 1 180.027( 94) 0 17 17 H 1 1.068852( 16) 2 118.873( 56) 3 180.394( 95) 0 18 18 H 2 1.069466( 17) 1 122.105( 57) 6 180.485( 96) 0 19 19 H 4 1.068824( 18) 3 116.830( 58) 2 179.432( 97) 0 20 20 H 5 1.065376( 19) 4 118.235( 59) 3 179.496( 98) 0 21 21 H 7 1.092539( 20) 6 107.721( 60) 1 327.135( 99) 0 22 22 H 9 1.088754( 21) 8 108.366( 61) 7 179.924(100) 0 23 23 H 9 1.086705( 22) 8 113.019( 62) 7 61.314(101) 0 24 24 H 9 1.086917( 23) 8 112.945( 63) 7 298.030(102) 0 25 25 H 10 1.088453( 24) 8 109.607( 64) 7 178.531(103) 0 26 26 H 10 1.088362( 25) 8 111.416( 65) 7 60.167(104) 0 27 27 H 10 1.084869( 26) 8 113.426( 66) 7 298.409(105) 0 28 28 H 11 1.088671( 27) 8 108.729( 67) 7 176.199(106) 0 29 29 H 11 1.085573( 28) 8 113.708( 68) 7 56.910(107) 0 30 30 H 11 1.087666( 29) 8 112.075( 69) 7 294.195(108) 0 31 31 H 13 1.088621( 30) 12 108.830( 70) 7 187.589(109) 0 32 32 H 13 1.086182( 31) 12 113.409( 71) 7 68.555(110) 0 33 33 H 13 1.087441( 32) 12 112.238( 72) 7 305.887(111) 0 34 34 H 14 1.088294( 33) 12 110.472( 73) 7 178.986(112) 0 35 35 H 14 1.087845( 34) 12 111.647( 74) 7 59.670(113) 0 36 36 H 14 1.088113( 35) 12 112.247( 75) 7 298.561(114) 0 37 37 H 15 1.087755( 36) 12 111.877( 76) 7 94.087(115) 0 38 38 H 15 1.084944( 37) 12 114.547( 77) 7 -29.782(116) 0 39 39 H 15 1.088532( 38) 12 108.584( 78) 7 211.343(117) 0 40 40 H 16 1.079513( 39) 3 109.122( 79) 2 -61.577(118) 0 41 41 H 16 1.077679( 40) 3 108.833( 80) 2 178.804(119) 0 42 42 H 16 1.079273( 41) 3 109.074( 81) 2 59.279(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.357758 3 7 0 1.153409 0.000000 2.059874 4 6 0 2.323686 0.006383 1.403691 5 6 0 2.381861 0.000150 0.039545 6 6 0 1.208009 -0.017204 -0.727858 7 6 0 1.182766 0.043946 -2.219217 8 14 0 0.878719 1.883115 -2.842232 9 6 0 0.012252 2.902731 -1.513339 10 6 0 -0.249956 1.773209 -4.340667 11 6 0 2.488551 2.755733 -3.271108 12 14 0 2.637542 -0.844691 -3.140432 13 6 0 2.324127 -0.742027 -4.991248 14 6 0 2.610963 -2.649569 -2.600826 15 6 0 4.344166 -0.121606 -2.753305 16 6 0 1.102171 -0.000620 3.553105 17 1 0 -0.935965 0.006444 -0.516114 18 1 0 -0.905898 0.005226 1.926158 19 1 0 3.210880 0.015570 1.999666 20 1 0 3.340956 0.014006 -0.424106 21 1 0 0.282040 -0.473276 -2.558061 22 1 0 -0.135550 3.911047 -1.896533 23 1 0 0.592287 2.989213 -0.598457 24 1 0 -0.971050 2.516902 -1.257132 25 1 0 -0.468860 2.774414 -4.707273 26 1 0 -1.201710 1.309604 -4.088146 27 1 0 0.180873 1.215012 -5.165132 28 1 0 2.256126 3.740801 -3.672138 29 1 0 3.080479 2.236970 -4.018754 30 1 0 3.115704 2.909850 -2.395926 31 1 0 3.062833 -1.352992 -5.507127 32 1 0 2.410442 0.265283 -5.388321 33 1 0 1.344684 -1.127243 -5.264793 34 1 0 3.399290 -3.208224 -3.101653 35 1 0 1.666660 -3.128940 -2.849624 36 1 0 2.767845 -2.761726 -1.529939 37 1 0 4.836512 -0.655745 -1.943676 38 1 0 4.341562 0.936546 -2.513695 39 1 0 4.977549 -0.238235 -3.630873 40 1 0 0.604628 0.896117 3.890242 41 1 0 2.109406 -0.021819 3.935753 42 1 0 0.569520 -0.877769 3.887357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357758 0.000000 3 N 2.360812 1.350304 0.000000 4 C 2.714758 2.324149 1.341702 0.000000 5 C 2.382189 2.722306 2.364493 1.365401 0.000000 6 C 1.410447 2.410265 2.788320 2.405991 1.402546 7 C 2.515113 3.767708 4.279418 3.798497 2.557685 8 Si 3.520873 4.685956 5.258537 4.861884 3.756278 9 C 3.273559 4.082792 4.742988 4.715996 4.056041 10 C 4.695544 5.973173 6.788272 6.537810 5.408924 11 C 4.948444 5.934084 6.147848 5.425851 4.308717 12 Si 4.187176 5.282409 5.473512 4.633777 3.300209 13 C 5.555604 6.801622 7.186064 6.438584 5.085572 14 C 4.538903 5.432102 5.555790 4.813810 3.747673 15 C 5.144633 5.982258 5.776020 4.623779 3.415476 16 C 3.720126 2.456487 1.494110 2.472272 3.739347 17 H 1.068852 2.094629 3.316812 3.782985 3.364040 18 H 2.128559 1.069466 2.063651 3.271573 3.790606 19 H 3.782679 3.274453 2.058411 1.068824 2.128283 20 H 3.367796 3.786452 3.309942 2.091826 1.065376 21 H 2.616718 3.954387 4.723198 4.482619 3.373564 22 H 4.348736 5.089703 5.710592 5.673246 5.037943 23 H 3.105536 3.621185 4.039428 3.987934 3.541768 24 H 2.976258 3.757045 4.674468 4.923207 4.388328 25 H 5.484124 6.685941 7.491556 7.266649 6.193176 26 H 4.457814 5.728616 6.712659 6.654854 5.620897 27 H 5.309196 6.637550 7.390724 7.014405 5.780043 28 H 5.706864 6.662099 6.932932 6.301943 5.271136 29 H 5.535681 6.587888 6.757763 5.911951 4.686280 30 H 4.890327 5.680228 5.672035 4.847113 3.864764 31 H 6.445152 7.637944 7.920606 7.081924 5.749807 32 H 5.908859 7.168696 7.558182 6.797499 5.434413 33 H 5.549496 6.851062 7.413368 6.834635 5.521119 34 H 5.609646 6.460203 6.479047 5.638152 4.603906 35 H 4.548447 5.501826 5.844387 5.324718 4.318566 36 H 4.198668 4.860751 4.808357 4.057819 3.200035 37 H 5.253544 5.892480 5.479385 4.237638 3.223147 38 H 5.103424 5.891895 5.653226 4.503658 3.352059 39 H 6.165710 7.051184 6.860423 5.696460 4.501821 40 H 4.037645 2.753556 2.110553 3.151146 4.334649 41 H 4.465447 3.331084 2.105546 2.541269 3.905784 42 H 4.025715 2.737463 2.109763 3.166611 4.342923 6 7 8 9 10 6 C 0.000000 7 C 1.492826 0.000000 8 Si 2.861856 1.965485 0.000000 9 C 3.251589 3.168757 1.885826 0.000000 10 C 4.287614 3.089270 1.879174 3.055873 0.000000 11 C 3.974555 3.188312 1.880679 3.040299 3.099795 12 Si 2.923835 1.937701 3.259341 4.856208 4.078187 13 C 4.466272 3.099131 3.687661 5.543003 3.657263 14 C 3.522163 3.072522 4.858412 6.226071 5.547330 15 C 3.734811 3.210468 4.004514 5.426749 5.216895 16 C 4.282303 5.773057 6.670736 5.940221 8.202826 17 H 2.154534 2.718637 3.496540 3.206563 4.268404 18 H 3.393068 4.641999 5.426681 4.590062 6.544396 19 H 3.384073 4.681136 5.689523 5.559508 7.434145 20 H 2.154692 2.807330 3.924730 4.539981 5.597222 21 H 2.101205 1.092539 2.447316 3.544242 2.916745 22 H 4.313016 4.098360 2.456745 1.088754 3.249189 23 H 3.071547 3.413228 2.517940 1.086705 4.023950 24 H 3.383803 3.417608 2.517116 1.086917 3.252882 25 H 5.142058 4.046448 2.467542 3.232515 1.088453 26 H 4.342661 3.283369 2.491867 3.262114 1.088362 27 H 4.718344 3.324695 2.515793 4.026465 1.084869 28 H 4.887733 4.114586 2.457029 3.224554 3.255580 29 H 4.406522 3.413063 2.521342 4.016760 3.377943 30 H 3.871614 3.461341 2.501495 3.226519 4.049894 31 H 5.297746 4.036885 4.726987 6.585406 4.701950 32 H 4.821365 3.405789 3.383212 5.265257 3.232513 33 H 4.672756 3.267022 3.892066 5.664757 3.436496 34 H 4.540840 4.033396 5.687030 7.165092 6.298161 35 H 3.794094 3.270898 5.073618 6.395606 5.470620 36 H 3.257119 3.295357 5.183190 6.299178 6.129678 37 H 3.879688 3.730329 4.787206 6.010111 6.125157 38 H 3.730684 3.295670 3.604886 4.858963 5.011972 39 H 4.762959 4.058666 4.682145 6.245301 5.645929 40 H 4.746058 6.195638 6.809955 5.794487 8.321506 41 H 4.749926 6.224680 7.147337 6.530210 8.791350 42 H 4.737980 6.206117 7.280484 6.615908 8.683295 11 12 13 14 15 11 C 0.000000 12 Si 3.605874 0.000000 13 C 3.901312 1.879971 0.000000 14 C 5.448077 1.884002 3.071662 0.000000 15 C 3.462731 1.893485 3.077965 3.068849 0.000000 16 C 7.489287 6.919050 8.663073 6.867623 7.091966 17 H 5.184196 4.514579 5.587059 4.897052 5.735956 18 H 6.789635 6.240886 7.670851 6.317423 7.033963 19 H 5.984256 5.243031 7.087536 5.350457 4.888138 20 H 4.043399 2.934379 4.739654 3.516480 2.539683 21 H 3.975377 2.454688 3.187907 3.187783 4.081992 22 H 3.179640 5.643967 6.105602 7.147100 6.088037 23 H 3.285330 5.034236 6.018142 6.315093 5.328899 24 H 4.010234 5.279115 5.951675 6.428744 6.119785 25 H 3.287734 5.020223 4.499642 6.583465 5.947280 26 H 4.046834 4.503221 4.178075 5.694176 5.881063 27 H 3.359542 3.791703 2.907538 5.236028 4.993642 28 H 1.088671 4.631946 4.673374 6.489256 4.485794 29 H 1.085573 3.234854 3.223699 5.109718 2.959923 30 H 1.087666 3.857397 4.549561 5.586044 3.290375 31 H 4.712876 2.457741 1.088621 3.214325 3.277448 32 H 3.269714 2.517265 1.086182 4.038156 3.291243 33 H 4.512284 2.502844 1.087441 3.319286 4.039278 34 H 6.035474 2.483556 3.287654 1.088294 3.246745 35 H 5.956721 2.498994 3.273557 1.087845 4.027701 36 H 5.792411 2.507128 4.031964 1.088113 3.309327 37 H 4.348929 2.510657 3.950598 3.059452 1.087755 38 H 2.704952 2.543480 3.609144 3.982810 1.084944 39 H 3.910036 2.466567 3.024082 3.532174 1.088532 40 H 7.634937 7.522867 9.193534 7.663630 7.691334 41 H 7.732877 7.143419 8.958580 7.062824 7.053198 42 H 8.254008 7.325820 9.051338 7.028747 7.675815 16 17 18 19 20 16 C 0.000000 17 H 4.551109 0.000000 18 H 2.584440 2.442458 0.000000 19 H 2.619178 4.850315 4.117448 0.000000 20 H 4.564053 4.277916 4.853822 2.427260 0.000000 21 H 6.184041 2.425533 4.663516 5.439665 3.761406 22 H 6.821411 4.218074 5.519225 6.446216 5.425961 23 H 5.141455 3.352499 4.185979 4.738125 4.054311 24 H 5.811587 2.617773 4.055378 5.861052 5.054880 25 H 8.854535 5.044369 7.201514 8.132327 6.362394 26 H 8.087847 3.811595 6.161230 7.629347 5.978258 27 H 8.850662 4.931666 7.275373 7.871082 5.822874 28 H 8.217906 5.839123 7.435982 6.852610 5.061182 29 H 8.139629 5.777158 7.497590 6.416620 4.234491 30 H 6.922147 5.327239 6.579554 5.263758 3.510659 31 H 9.368080 6.538246 8.535181 7.631961 5.270972 32 H 9.040541 5.916404 8.035381 7.435416 5.056919 33 H 8.892886 5.388558 7.619540 7.586902 5.359086 34 H 7.736361 5.984441 7.357975 6.037533 4.189921 35 H 7.148424 4.695695 6.264914 5.982322 4.308656 36 H 6.019594 4.733795 5.753001 4.513067 3.042370 37 H 6.677507 5.983136 6.956132 4.317787 2.234804 38 H 6.941037 5.719065 6.936533 4.743107 2.493727 39 H 8.166061 6.688141 8.096593 5.906649 3.609074 40 H 1.079513 4.751938 2.633059 3.337992 5.184516 41 H 1.077679 5.393904 3.623708 2.227796 4.530603 42 H 1.079273 4.736969 2.608226 3.367227 5.202388 21 22 23 24 25 21 H 0.000000 22 H 4.453571 0.000000 23 H 3.990631 1.750578 0.000000 24 H 3.493396 1.746578 1.760952 0.000000 25 H 3.966164 3.050130 4.249063 3.495995 0.000000 26 H 2.778729 3.564740 4.268189 3.086327 1.751016 27 H 3.107632 4.248819 4.916459 4.277185 1.750291 28 H 4.785043 2.983600 3.575019 4.212464 3.070987 29 H 4.160567 4.201095 4.295975 4.911192 3.655230 30 H 4.416049 3.438377 3.099165 4.260612 4.267290 31 H 4.147735 7.139758 7.003812 7.022161 5.490728 32 H 3.617450 5.653871 5.802437 5.794049 3.879426 33 H 2.980484 6.238641 6.267855 5.890990 4.338513 34 H 4.182425 8.039368 7.249378 7.434998 7.302914 35 H 3.009108 7.329240 6.607104 6.431879 6.546823 36 H 3.531751 7.286288 6.218844 6.474386 7.156854 37 H 4.599346 6.751238 5.754023 6.653180 6.895682 38 H 4.297590 5.410460 4.683870 5.683337 5.597294 39 H 4.822237 6.809424 6.232374 6.972177 6.316490 40 H 6.599993 6.566919 4.952739 5.621846 8.865530 41 H 6.761116 7.383957 5.650401 6.549837 9.442895 42 H 6.464493 7.542100 5.922550 6.353181 9.395975 26 27 28 29 30 26 H 0.000000 27 H 1.755102 0.000000 28 H 4.247401 3.593788 0.000000 29 H 4.382005 3.281203 1.749631 0.000000 30 H 4.905554 4.376552 1.748734 1.757152 0.000000 31 H 5.223911 3.875216 5.474001 3.886308 5.277707 32 H 3.978531 2.433676 3.879216 2.492430 4.055312 33 H 3.715756 2.617355 5.202415 3.985414 5.259756 34 H 6.523276 5.846467 7.065495 5.531080 6.165169 35 H 5.427905 5.141893 6.943871 5.670867 6.226762 36 H 6.235184 5.976747 6.865401 5.592754 5.747845 37 H 6.702349 5.962591 5.382898 3.969560 3.984870 38 H 5.774593 4.941557 3.681695 2.355130 2.326054 39 H 6.386559 5.241562 4.820847 3.142604 3.860311 40 H 8.190756 9.070890 8.246773 8.395233 7.062331 41 H 8.781749 9.384833 8.488748 8.325821 7.049643 42 H 8.457571 9.299373 9.017860 8.860763 7.765872 31 32 33 34 35 31 H 0.000000 32 H 1.748869 0.000000 33 H 1.749778 1.757905 0.000000 34 H 3.056370 4.274567 3.637453 0.000000 35 H 3.487924 4.303365 3.153332 1.752659 0.000000 36 H 4.229607 4.917076 4.318108 1.751676 1.757561 37 H 4.041074 4.312736 4.842004 3.149868 4.121335 38 H 3.979669 3.527505 4.561693 4.291001 4.878127 39 H 2.903300 3.151537 4.081389 3.404675 4.464136 40 H 9.970547 9.473682 9.405123 8.575684 7.921792 41 H 9.583790 9.333349 9.298215 7.832117 7.476066 42 H 9.731330 9.525428 9.188307 7.892078 7.187378 36 37 38 39 40 36 H 0.000000 37 H 2.980892 0.000000 38 H 4.137822 1.762183 0.000000 39 H 3.957869 1.743801 1.741458 0.000000 40 H 6.887502 7.372361 7.414628 8.773617 0.000000 41 H 6.149343 6.512039 6.891760 8.094869 1.763246 42 H 6.142397 7.228933 7.648105 8.738622 1.774236 41 42 41 H 0.000000 42 H 1.762453 0.000000 Interatomic angles: C1-C2-N3=121.3302 C2-N3-C4=119.3898 N3-C4-C5=121.7194 C2-C1-C6=121.0675 C1-C6-C7=120.037 C6-C7-Si8=110.9536 C7-Si8-C9=110.7099 C7-Si8-C10=106.9142 C9-Si8-C10=108.5153 C7-Si8-C11=111.9651 C9-Si8-C11=107.6452 C10-Si8-C11=111.0646 C6-C7-Si12=116.3254 Si8-C7-Si12=113.2394 C7-Si12-C13=108.5321 C7-Si12-C14=107.0128 C13-Si12-C14=109.3864 C7-Si12-C15=113.8505 C13-Si12-C15=109.3105 C14-Si12-C15=108.6629 C2-N3-C16=119.3649 C4-N3-C16=121.2447 C2-C1-H17=118.8729 C6-C1-H17=120.0583 C1-C2-H18=122.1055 N3-C2-H18=116.5636 N3-C4-H19=116.8302 C5-C4-H19=121.4504 C4-C5-H20=118.2354 C6-C7-H21=107.7213 Si8-C7-H21=102.5414 Si12-C7-H21=104.7385 Si8-C9-H22=108.366 Si8-C9-H23=113.0194 H22-C9-H23=107.1613 Si8-C9-H24=112.9447 H22-C9-H24=106.7922 H23-C9-H24=108.2205 Si8-C10-H25=109.6071 Si8-C10-H26=111.416 H25-C10-H26=107.1034 Si8-C10-H27=113.4258 H25-C10-H27=107.2886 H26-C10-H27=107.7242 Si8-C11-H28=108.729 Si8-C11-H29=113.7076 H28-C11-H29=107.164 Si8-C11-H30=112.0748 H28-C11-H30=106.9354 H29-C11-H30=107.9071 Si12-C13-H31=108.8299 Si12-C13-H32=113.4091 H31-C13-H32=107.0566 Si12-C13-H33=112.2383 H31-C13-H33=107.0475 H32-C13-H33=107.9468 Si12-C14-H34=110.4718 Si12-C14-H35=111.6475 H34-C14-H35=107.2975 Si12-C14-H36=112.2466 H34-C14-H36=107.1911 H35-C14-H36=107.7473 Si12-C15-H37=111.8769 Si12-C15-H38=114.547 H37-C15-H38=108.3986 Si12-C15-H39=108.5845 H37-C15-H39=106.5038 H38-C15-H39=106.4956 N3-C16-H40=109.122 N3-C16-H41=108.8332 H40-C16-H41=109.6468 N3-C16-H42=109.0735 H40-C16-H42=110.5443 H41-C16-H42=109.5918 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.782125 0.590897 -1.201038 2 6 0 -3.120028 0.534972 -0.976547 3 7 0 -3.630914 -0.183524 0.046233 4 6 0 -2.800295 -0.851046 0.861494 5 6 0 -1.447384 -0.834627 0.677965 6 6 0 -0.876527 -0.115113 -0.382014 7 6 0 0.593128 0.010360 -0.612019 8 14 0 1.281579 1.690132 0.141329 9 6 0 -0.096049 2.969667 0.287180 10 6 0 2.573714 2.338656 -1.059128 11 6 0 2.014758 1.443914 1.855616 12 14 0 1.670046 -1.532837 -0.149989 13 6 0 3.451448 -1.187038 -0.641232 14 6 0 1.014190 -2.984055 -1.156609 15 6 0 1.604402 -1.990241 1.686246 16 6 0 -5.110389 -0.214892 0.252475 17 1 0 -1.419977 1.176889 -2.018294 18 1 0 -3.821897 1.057342 -1.591580 19 1 0 -3.247749 -1.398655 1.662925 20 1 0 -0.839118 -1.377839 1.363501 21 1 0 0.751318 0.148765 -1.684149 22 1 0 0.325376 3.881015 0.708167 23 1 0 -0.900799 2.654437 0.945918 24 1 0 -0.528429 3.238116 -0.673221 25 1 0 2.967165 3.286137 -0.695528 26 1 0 2.144746 2.526133 -2.041662 27 1 0 3.416613 1.668180 -1.189221 28 1 0 2.438936 2.387979 2.193286 29 1 0 2.809858 0.705528 1.888350 30 1 0 1.261015 1.156295 2.585111 31 1 0 4.035070 -2.096534 -0.509710 32 1 0 3.923213 -0.415892 -0.039100 33 1 0 3.541720 -0.898584 -1.685824 34 1 0 1.594243 -3.881961 -0.952437 35 1 0 1.079331 -2.793004 -2.225563 36 1 0 -0.023877 -3.211744 -0.923023 37 1 0 0.848354 -2.745545 1.889020 38 1 0 1.438223 -1.151458 2.354027 39 1 0 2.560758 -2.426134 1.969588 40 1 0 -5.461049 0.786558 0.451177 41 1 0 -5.330821 -0.849808 1.094902 42 1 0 -5.581627 -0.612405 -0.633385 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5703251 0.3032176 0.2401885 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1427.6140081539 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.67286025 A.U. after 12 cycles Convg = 0.7051D-08 -V/T = 2.0050 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000275813 -0.006597565 -0.000864097 2 6 -0.000006978 -0.000030148 0.000405678 3 7 -0.000309595 0.000142610 -0.000312769 4 6 -0.000037371 -0.000304389 0.000378480 5 6 -0.000281280 0.000803421 -0.000797020 6 6 -0.002338959 0.007371913 0.002355581 7 6 0.005747020 0.002368391 -0.002381074 8 14 -0.000133649 -0.000069398 0.000189381 9 6 -0.000289729 -0.000198577 -0.000161812 10 6 -0.000044769 0.000082145 0.000022126 11 6 -0.000117063 0.000602316 -0.000374905 12 14 -0.001631795 -0.003203008 0.000664541 13 6 -0.000098428 -0.000071765 -0.000054940 14 6 0.000226229 -0.000087630 -0.000050825 15 6 -0.000001987 0.000292722 0.000130217 16 6 0.000146977 0.000114221 0.000100843 17 1 0.000102492 -0.000322882 0.000009494 18 1 0.000029276 0.000001515 -0.000010443 19 1 0.000023600 -0.000089590 0.000050319 20 1 0.000395519 -0.000018660 -0.000353054 21 1 -0.000732522 0.000862174 0.000646258 22 1 0.000157509 0.000057139 0.000080413 23 1 0.000133614 0.000157384 0.000010593 24 1 0.000023765 -0.000123808 0.000044098 25 1 -0.000013250 0.000022292 -0.000033858 26 1 -0.000006129 -0.000034652 0.000003638 27 1 0.000018701 0.000010313 0.000026516 28 1 -0.000108224 0.000036381 0.000064946 29 1 -0.000693928 0.000796989 0.000040255 30 1 -0.000335258 0.000110961 -0.000059571 31 1 -0.000052530 -0.000009671 -0.000018333 32 1 0.000012357 -0.000166716 -0.000027378 33 1 -0.000063304 0.000047797 0.000029522 34 1 -0.000005012 -0.000044467 0.000012789 35 1 -0.000042316 0.000126644 0.000045302 36 1 -0.000110732 -0.000123388 0.000040137 37 1 0.000216609 -0.000312230 -0.000188786 38 1 0.000119717 -0.001515857 0.000303553 39 1 0.000253114 -0.000587758 0.000071261 40 1 0.000029544 -0.000052234 -0.000073165 41 1 0.000051255 -0.000012372 0.000049095 42 1 0.000043322 -0.000030564 -0.000013006 ------------------------------------------------------------------- Cartesian Forces: Max 0.007371913 RMS 0.001184889 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000575( 1) 3 N 2 -0.000452( 2) 1 -0.004414( 42) 4 C 3 0.000442( 3) 2 -0.001534( 43) 1 0.002604( 82) 0 5 C 4 0.001150( 4) 3 -0.000109( 44) 2 0.001733( 83) 0 6 C 1 -0.000740( 5) 2 -0.004562( 45) 3 0.002608( 84) 0 7 C 6 0.000844( 6) 1 0.002207( 46) 2 0.001316( 85) 0 8 Si 7 0.001621( 7) 6 -0.003844( 47) 1 -0.011452( 86) 0 9 C 8 -0.000089( 8) 7 -0.000296( 48) 6 0.000132( 87) 0 10 C 8 0.000008( 9) 7 0.000180( 49) 6 0.000107( 88) 0 11 C 8 -0.000281( 10) 7 0.007941( 50) 6 -0.000201( 89) 0 12 Si 7 0.001254( 11) 6 -0.005889( 51) 1 0.026500( 90) 0 13 C 12 0.000093( 12) 7 -0.000273( 52) 6 -0.000988( 91) 0 14 C 12 0.000136( 13) 7 -0.000029( 53) 6 0.000241( 92) 0 15 C 12 -0.000217( 14) 7 0.005961( 54) 6 0.006553( 93) 0 16 C 3 0.000054( 15) 2 0.000679( 55) 1 -0.000042( 94) 0 17 H 1 -0.000096( 16) 2 0.000085( 56) 3 -0.000570( 95) 0 18 H 2 -0.000030( 17) 1 0.000014( 57) 6 -0.000003( 96) 0 19 H 4 0.000047( 18) 3 -0.000058( 58) 2 0.000162( 97) 0 20 H 5 0.000509( 19) 4 0.000294( 59) 3 0.000042( 98) 0 21 H 7 -0.000005( 20) 6 -0.001293( 60) 1 0.002247( 99) 0 22 H 9 0.000003( 21) 8 0.000031( 61) 7 -0.000362( 100) 0 23 H 9 0.000093( 22) 8 -0.000011( 62) 7 0.000349( 101) 0 24 H 9 0.000033( 23) 8 -0.000133( 63) 7 0.000212( 102) 0 25 H 10 0.000035( 24) 8 0.000048( 64) 7 0.000017( 103) 0 26 H 10 0.000021( 25) 8 -0.000011( 65) 7 -0.000054( 104) 0 27 H 10 -0.000018( 26) 8 -0.000058( 66) 7 -0.000012( 105) 0 28 H 11 0.000032( 27) 8 -0.000219( 67) 7 0.000136( 106) 0 29 H 11 -0.000787( 28) 8 0.000186( 68) 7 0.001316( 107) 0 30 H 11 -0.000226( 29) 8 -0.000304( 69) 7 -0.000449( 108) 0 31 H 13 -0.000022( 30) 12 0.000072( 70) 7 0.000075( 109) 0 32 H 13 -0.000144( 31) 12 0.000163( 71) 7 0.000079( 110) 0 33 H 13 0.000033( 32) 12 -0.000063( 72) 7 0.000137( 111) 0 34 H 14 0.000013( 33) 12 0.000091( 73) 7 -0.000006( 112) 0 35 H 14 -0.000029( 34) 12 -0.000214( 74) 7 -0.000172( 113) 0 36 H 14 0.000036( 35) 12 0.000261( 75) 7 0.000205( 114) 0 37 H 15 0.000111( 36) 12 -0.000009( 76) 7 0.000781( 115) 0 38 H 15 -0.001412( 37) 12 0.000400( 77) 7 0.001140( 116) 0 39 H 15 0.000153( 38) 12 -0.000066( 78) 7 -0.001218( 117) 0 40 H 16 -0.000080( 39) 3 -0.000104( 79) 2 0.000002( 118) 0 41 H 16 0.000066( 40) 3 0.000056( 80) 2 -0.000022( 119) 0 42 H 16 -0.000001( 41) 3 -0.000031( 81) 2 0.000101( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.026500031 RMS 0.003049821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 3 out of a maximum of 130 on scan point 10 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 3 Trust test= 5.17D-01 RLast= 4.20D-01 DXMaxT set to 4.00D-01 Eigenvalues --- 0.00006 0.00165 0.00233 0.00525 0.00654 Eigenvalues --- 0.00752 0.01121 0.02312 0.03593 0.04093 Eigenvalues --- 0.05133 0.06773 0.07626 0.07717 0.07815 Eigenvalues --- 0.07984 0.08042 0.08172 0.08269 0.08297 Eigenvalues --- 0.08433 0.08713 0.09207 0.09301 0.09541 Eigenvalues --- 0.09805 0.10616 0.13029 0.13201 0.15920 Eigenvalues --- 0.16856 0.17669 0.17825 0.18320 0.18597 Eigenvalues --- 0.18704 0.19335 0.19605 0.19887 0.20064 Eigenvalues --- 0.20559 0.20895 0.21315 0.21799 0.22212 Eigenvalues --- 0.23095 0.24340 0.26459 0.27601 0.28295 Eigenvalues --- 0.29941 0.30122 0.30229 0.30640 0.31129 Eigenvalues --- 0.31467 0.31668 0.31747 0.32339 0.32480 Eigenvalues --- 0.32700 0.32966 0.33133 0.33602 0.33758 Eigenvalues --- 0.33797 0.34127 0.34208 0.34556 0.35099 Eigenvalues --- 0.35138 0.35801 0.36166 0.36403 0.37625 Eigenvalues --- 0.37880 0.38335 0.38353 0.38380 0.38406 Eigenvalues --- 0.38443 0.38502 0.38523 0.38560 0.38587 Eigenvalues --- 0.38617 0.38758 0.38987 0.39199 0.39289 Eigenvalues --- 0.39453 0.39555 0.39877 0.40081 0.40579 Eigenvalues --- 0.40763 0.41155 0.41245 0.41315 0.41568 Eigenvalues --- 0.41621 0.43944 0.44744 0.46602 0.47271 Eigenvalues --- 0.49085 0.49716 0.50348 0.51851 0.56245 Eigenvalues --- 0.58182 0.60418 0.61854 0.76035 0.84104 Eigenvalues --- 0.95921 2.12066 3.47158 24.160281000.00000 RFO step: Lambda=-9.72872309D-04. Quartic linear search produced a step of -0.29546. Maximum step size ( 0.400) exceeded in Quadratic search. -- Step size scaled by 0.530 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.56579 -0.00058 0.00030 0.00125 0.00154 2.56733 r2 2.55170 -0.00045 0.00034 -0.00116 -0.00082 2.55088 r3 2.53545 0.00044 -0.00059 0.00058 -0.00002 2.53543 r4 2.58023 0.00115 0.00099 -0.00038 0.00061 2.58084 r5 2.66536 -0.00074 -0.00051 -0.00125 -0.00176 2.66360 r6 2.82103 0.00084 0.00490 0.00295 0.00785 2.82889 r7 3.71423 0.00162 0.00035 0.00421 0.00456 3.71879 r8 3.56369 -0.00009 0.00079 -0.00031 0.00048 3.56418 r9 3.55112 0.00001 0.00027 -0.00058 -0.00030 3.55082 r10 3.55397 -0.00028 -0.00039 -0.00012 -0.00051 3.55346 r11 3.66172 0.00125 -0.00193 0.00055 -0.00138 3.66034 r12 3.55263 0.00009 0.00030 -0.00018 0.00012 3.55275 r13 3.56025 0.00014 0.00061 0.00084 0.00144 3.56169 r14 3.57817 -0.00022 0.00082 -0.00349 -0.00268 3.57549 r15 2.82346 0.00005 0.00039 0.00020 0.00059 2.82405 r16 2.01984 -0.00010 0.00015 -0.00090 -0.00075 2.01908 r17 2.02100 -0.00003 -0.00004 -0.00013 -0.00016 2.02083 r18 2.01978 0.00005 0.00000 0.00014 0.00014 2.01992 r19 2.01327 0.00051 0.00055 -0.00060 -0.00005 2.01322 r20 2.06460 0.00000 0.00106 0.00108 0.00213 2.06673 r21 2.05745 0.00000 0.00004 0.00000 0.00004 2.05749 r22 2.05357 0.00009 0.00000 0.00075 0.00075 2.05432 r23 2.05397 0.00003 -0.00031 -0.00029 -0.00060 2.05337 r24 2.05688 0.00003 0.00002 0.00014 0.00016 2.05704 r25 2.05671 0.00002 0.00007 0.00002 0.00009 2.05679 r26 2.05010 -0.00002 -0.00003 -0.00021 -0.00024 2.04986 r27 2.05729 0.00003 0.00009 0.00021 0.00030 2.05759 r28 2.05144 -0.00079 -0.00037 0.00002 -0.00035 2.05108 r29 2.05539 -0.00023 -0.00015 -0.00024 -0.00040 2.05500 r30 2.05719 -0.00002 0.00003 -0.00010 -0.00008 2.05712 r31 2.05259 -0.00014 -0.00007 0.00032 0.00025 2.05284 r32 2.05496 0.00003 0.00002 -0.00028 -0.00026 2.05471 r33 2.05658 0.00001 -0.00001 0.00000 -0.00001 2.05657 r34 2.05573 -0.00003 0.00008 0.00011 0.00019 2.05592 r35 2.05623 0.00004 0.00003 0.00005 0.00008 2.05631 r36 2.05556 0.00011 0.00039 -0.00027 0.00011 2.05567 r37 2.05025 -0.00141 0.00002 -0.00441 -0.00439 2.04586 r38 2.05703 0.00015 -0.00042 0.00391 0.00349 2.06051 r39 2.03998 -0.00008 -0.00009 -0.00047 -0.00056 2.03942 r40 2.03652 0.00007 0.00004 0.00018 0.00022 2.03674 r41 2.03953 0.00000 -0.00003 0.00024 0.00021 2.03974 a1 2.11761 -0.00441 -0.00057 -0.00019 -0.00077 2.11685 a2 2.08375 -0.00153 0.00086 -0.00015 0.00071 2.08446 a3 2.12440 -0.00011 -0.00047 0.00018 -0.00029 2.12411 a4 2.11303 -0.00456 -0.00073 0.00020 -0.00053 2.11250 a5 2.09504 0.00221 0.00075 0.00266 0.00341 2.09845 a6 1.93651 -0.00384 -0.00051 0.00285 0.00234 1.93884 a7 1.93225 -0.00030 0.00012 0.00312 0.00325 1.93550 a8 1.86600 0.00018 0.00023 0.00088 0.00111 1.86712 a9 1.95416 0.00794 0.00166 0.00918 0.01084 1.96500 a10 2.03026 -0.00589 -0.00231 0.00241 0.00010 2.03036 a11 1.89424 -0.00027 0.00065 -0.00372 -0.00307 1.89117 a12 1.86773 -0.00003 -0.00228 -0.00298 -0.00527 1.86246 a13 1.98707 0.00596 0.00133 0.01554 0.01688 2.00394 a14 2.08331 0.00068 -0.00045 0.00272 0.00228 2.08559 a15 2.07472 0.00009 0.00071 -0.00081 -0.00010 2.07463 a16 2.13114 0.00001 0.00063 -0.00037 0.00026 2.13140 a17 2.03907 -0.00006 0.00021 -0.00046 -0.00025 2.03882 a18 2.06360 0.00029 0.00035 -0.00034 0.00001 2.06361 a19 1.88009 -0.00129 -0.00637 -0.00457 -0.01094 1.86915 a20 1.89134 0.00003 -0.00148 -0.00225 -0.00373 1.88761 a21 1.97256 -0.00001 -0.00004 -0.00470 -0.00474 1.96782 a22 1.97126 -0.00013 0.00195 0.00598 0.00792 1.97918 a23 1.91300 0.00005 -0.00021 -0.00106 -0.00127 1.91173 a24 1.94458 -0.00001 0.00046 0.00121 0.00167 1.94624 a25 1.97965 -0.00006 -0.00022 -0.00080 -0.00102 1.97863 a26 1.89768 -0.00022 -0.00021 -0.00451 -0.00471 1.89297 a27 1.98457 0.00019 0.00064 0.00176 0.00240 1.98697 a28 1.95607 -0.00030 -0.00071 0.00126 0.00055 1.95662 a29 1.89944 0.00007 0.00026 0.00024 0.00050 1.89994 a30 1.97936 0.00016 0.00007 0.00209 0.00216 1.98152 a31 1.95893 -0.00006 -0.00036 -0.00242 -0.00278 1.95615 a32 1.92810 0.00009 0.00063 0.00069 0.00133 1.92942 a33 1.94862 -0.00021 -0.00266 -0.00150 -0.00416 1.94445 a34 1.95907 0.00026 0.00247 0.00083 0.00330 1.96237 a35 1.95262 -0.00001 -0.00680 0.00889 0.00210 1.95472 a36 1.99922 0.00040 0.00223 -0.00006 0.00217 2.00139 a37 1.89516 -0.00007 0.00474 -0.00948 -0.00474 1.89041 a38 1.90454 -0.00010 -0.00040 -0.00027 -0.00068 1.90386 a39 1.89950 0.00006 0.00017 0.00003 0.00020 1.89969 a40 1.90369 -0.00003 -0.00017 0.00005 -0.00012 1.90357 d1 0.00546 0.00260 -0.00061 -0.00111 -0.00172 0.00374 d2 -0.01099 0.00173 0.00153 0.00296 0.00448 -0.00650 d3 0.01424 0.00261 0.00122 -0.00040 0.00082 0.01506 d4 3.18864 0.00132 -0.00032 0.01061 0.01029 3.19893 d6 5.87147 0.00013 0.00214 0.00448 0.00662 5.87808 d7 3.81159 0.00011 0.00207 0.00438 0.00645 3.81804 d8 1.68488 -0.00020 0.00073 0.00505 0.00577 1.69065 d10 3.06990 -0.00099 0.00175 0.00935 0.01110 3.08101 d11 1.01131 0.00024 0.00561 0.01509 0.02070 1.03201 d12 5.19876 0.00655 0.00375 0.02181 0.02556 5.22431 d13 3.14207 -0.00004 0.00007 0.00888 0.00895 3.15102 d14 3.14848 -0.00057 -0.00160 -0.00542 -0.00703 3.14145 d15 3.15006 0.00000 0.00037 0.00051 0.00088 3.15095 d16 3.13169 0.00016 0.00171 0.00015 0.00185 3.13354 d17 3.13279 0.00004 0.00120 -0.00496 -0.00376 3.12903 d18 5.70959 0.00225 -0.01167 -0.01058 -0.02225 5.68734 d19 3.14027 -0.00036 -0.01899 0.03306 0.01407 3.15434 d20 1.07012 0.00035 -0.01753 0.03977 0.02225 1.09237 d21 5.20161 0.00021 -0.01943 0.03689 0.01746 5.21907 d22 3.11595 0.00002 -0.00252 0.02021 0.01769 3.13364 d23 1.05011 -0.00005 -0.00277 0.01979 0.01702 1.06713 d24 5.20823 -0.00001 -0.00297 0.01841 0.01544 5.22366 d25 3.07525 0.00014 -0.00212 0.03716 0.03504 3.11030 d26 0.99327 0.00132 -0.00179 0.03921 0.03742 1.03069 d27 5.13467 -0.00045 -0.00214 0.03334 0.03121 5.16588 d28 3.27404 0.00008 -0.00123 0.02746 0.02623 3.30028 d29 1.19651 0.00008 -0.00141 0.02535 0.02393 1.22044 d30 5.33874 0.00014 -0.00137 0.02512 0.02375 5.36249 d31 3.12390 -0.00001 0.00297 0.03449 0.03746 3.16136 d32 1.04144 -0.00017 0.00440 0.03477 0.03917 1.08061 d33 5.21088 0.00021 0.00567 0.03611 0.04178 5.25266 d34 1.64213 0.00078 0.06517 -0.17665 -0.11148 1.53065 d35 -0.51980 0.00114 0.07019 -0.18976 -0.11957 -0.63937 d36 3.68864 -0.00122 0.06418 -0.18705 -0.12287 3.56577 d37 -1.07471 0.00000 0.00430 0.11688 0.12118 -0.95354 d38 3.12072 -0.00002 0.00440 0.11930 0.12370 3.24441 d39 1.03462 0.00010 0.00427 0.11609 0.12036 1.15498 d5 7.65560 -0.01145 -0.02232 -0.02914 -0.05146 7.60413 d9 3.66519 0.02650 0.00000 0.00000 0.00000 3.66519 Item Value Threshold Converged? Maximum Force 0.011452 0.002500 NO RMS Force 0.001865 0.001667 NO Maximum Displacement 0.123696 0.010000 NO RMS Displacement 0.029429 0.006667 NO Predicted change in Energy=-6.965288D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.358574( 1) 3 3 N 2 1.349868( 2) 1 121.286( 42) 4 4 C 3 1.341694( 3) 2 119.431( 43) 1 0.214( 82) 0 5 5 C 4 1.365722( 4) 3 121.703( 44) 2 -0.373( 83) 0 6 6 C 1 1.409515( 5) 2 121.037( 45) 3 0.863( 84) 0 7 7 C 6 1.496982( 6) 1 120.232( 46) 2 183.285( 85) 0 8 8 Si 7 1.967900( 7) 6 111.088( 47) 1 435.685( 86) 0 9 9 C 8 1.886081( 8) 7 110.896( 48) 6 336.789( 87) 0 10 10 C 8 1.879014( 9) 7 106.978( 49) 6 218.758( 88) 0 11 11 C 8 1.880410( 10) 7 112.586( 50) 6 96.867( 89) 0 12 12 Si 7 1.936971( 11) 6 116.331( 51) 1 210.000( 90) 0 13 13 C 12 1.880034( 12) 7 108.356( 52) 6 176.529( 91) 0 14 14 C 12 1.884765( 13) 7 106.711( 53) 6 59.130( 92) 0 15 15 C 12 1.892068( 14) 7 114.817( 54) 6 299.331( 93) 0 16 16 C 3 1.494422( 15) 2 119.495( 55) 1 180.540( 94) 0 17 17 H 1 1.068453( 16) 2 118.867( 56) 3 179.992( 95) 0 18 18 H 2 1.069378( 17) 1 122.120( 57) 6 180.536( 96) 0 19 19 H 4 1.068896( 18) 3 116.816( 58) 2 179.539( 97) 0 20 20 H 5 1.065350( 19) 4 118.236( 59) 3 179.280( 98) 0 21 21 H 7 1.093668( 20) 6 107.094( 60) 1 325.860( 99) 0 22 22 H 9 1.088775( 21) 8 108.152( 61) 7 180.730(100) 0 23 23 H 9 1.087102( 22) 8 112.748( 62) 7 62.588(101) 0 24 24 H 9 1.086599( 23) 8 113.399( 63) 7 299.031(102) 0 25 25 H 10 1.088537( 24) 8 109.534( 64) 7 179.544(103) 0 26 26 H 10 1.088408( 25) 8 111.512( 65) 7 61.142(104) 0 27 27 H 10 1.084741( 26) 8 113.367( 66) 7 299.294(105) 0 28 28 H 11 1.088828( 27) 8 108.459( 67) 7 178.207(106) 0 29 29 H 11 1.085387( 28) 8 113.845( 68) 7 59.054(107) 0 30 30 H 11 1.087457( 29) 8 112.106( 69) 7 295.983(108) 0 31 31 H 13 1.088580( 30) 12 108.859( 70) 7 189.092(109) 0 32 32 H 13 1.086315( 31) 12 113.533( 71) 7 69.926(110) 0 33 33 H 13 1.087305( 32) 12 112.079( 72) 7 307.248(111) 0 34 34 H 14 1.088288( 33) 12 110.548( 73) 7 181.133(112) 0 35 35 H 14 1.087947( 34) 12 111.409( 74) 7 61.915(113) 0 36 36 H 14 1.088154( 35) 12 112.435( 75) 7 300.955(114) 0 37 37 H 15 1.087814( 36) 12 111.997( 76) 7 87.700(115) 0 38 38 H 15 1.082621( 37) 12 114.671( 77) 7 -36.633(116) 0 39 39 H 15 1.090377( 38) 12 108.313( 78) 7 204.303(117) 0 40 40 H 16 1.079217( 39) 3 109.083( 79) 2 -54.634(118) 0 41 41 H 16 1.077794( 40) 3 108.844( 80) 2 185.891(119) 0 42 42 H 16 1.079383( 41) 3 109.066( 81) 2 66.175(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.358574 3 7 0 1.153574 0.000000 2.059580 4 6 0 2.323814 0.004371 1.403332 5 6 0 2.381494 0.001287 0.038832 6 6 0 1.207580 -0.018188 -0.726742 7 6 0 1.188765 0.056225 -2.221755 8 14 0 0.805673 1.886537 -2.834804 9 6 0 -0.104846 2.864968 -1.504040 10 6 0 -0.316161 1.739195 -4.334961 11 6 0 2.365288 2.846796 -3.260768 12 14 0 2.641080 -0.833162 -3.144591 13 6 0 2.340970 -0.692479 -4.995177 14 6 0 2.570414 -2.648739 -2.643566 15 6 0 4.366076 -0.174763 -2.731288 16 6 0 1.106896 -0.012258 3.553223 17 1 0 -0.935686 -0.000134 -0.515832 18 1 0 -0.905678 0.005166 1.927160 19 1 0 3.210968 0.011869 1.999521 20 1 0 3.340377 0.016841 -0.425143 21 1 0 0.294289 -0.475179 -2.558849 22 1 0 -0.305041 3.861897 -1.893251 23 1 0 0.482446 2.989053 -0.597684 24 1 0 -1.064840 2.434317 -1.232659 25 1 0 -0.561816 2.733081 -4.704767 26 1 0 -1.255245 1.249282 -4.084485 27 1 0 0.133764 1.192229 -5.156580 28 1 0 2.075612 3.832859 -3.620372 29 1 0 2.965382 2.386135 -4.039063 30 1 0 3.000681 3.001607 -2.391934 31 1 0 3.058618 -1.323132 -5.516967 32 1 0 2.464178 0.316227 -5.379118 33 1 0 1.349594 -1.039668 -5.276008 34 1 0 3.377388 -3.206670 -3.114604 35 1 0 1.634775 -3.109884 -2.952680 36 1 0 2.667251 -2.786968 -1.568580 37 1 0 4.793888 -0.670139 -1.862428 38 1 0 4.416399 0.895756 -2.577909 39 1 0 5.029273 -0.403857 -3.565919 40 1 0 0.501776 0.813774 3.894118 41 1 0 2.109640 0.094283 3.933741 42 1 0 0.688573 -0.950257 3.885232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358574 0.000000 3 N 2.360637 1.349868 0.000000 4 C 2.714677 2.324250 1.341694 0.000000 5 C 2.381811 2.722726 2.364575 1.365722 0.000000 6 C 1.409515 2.409797 2.786905 2.404933 1.401627 7 C 2.520420 3.772940 4.281849 3.798984 2.556535 8 Si 3.499178 4.668249 5.256906 4.879457 3.780894 9 C 3.237463 4.051369 4.742473 4.747022 4.094265 10 C 4.681521 5.961635 6.787863 6.550350 5.424733 11 C 4.932691 5.919219 6.154560 5.462136 4.357126 12 Si 4.190217 5.286583 5.476334 4.635270 3.301193 13 C 5.559808 6.806601 7.187423 6.436367 5.081752 14 C 4.539966 5.444260 5.580577 4.845326 3.775392 15 C 5.152970 5.984993 5.770887 4.614977 3.412202 16 C 3.721661 2.458018 1.494422 2.470465 3.738412 17 H 1.068453 2.094972 3.316287 3.782533 3.363233 18 H 2.129372 1.069378 2.063512 3.271700 3.790950 19 H 3.782663 3.274335 2.058304 1.068896 2.128953 20 H 3.367365 3.786825 3.310021 2.092098 1.065350 21 H 2.619181 3.957095 4.721658 4.477479 3.366213 22 H 4.311809 5.057832 5.715478 5.714792 5.084754 23 H 3.086166 3.604738 4.055355 4.037701 3.596983 24 H 2.929033 3.711371 4.656834 4.933160 4.406081 25 H 5.469936 6.674539 7.494578 7.285712 6.215103 26 H 4.451895 5.723918 6.716596 6.669004 5.637828 27 H 5.294301 6.624691 7.384740 7.017106 5.784716 28 H 5.666222 6.617316 6.913959 6.321118 5.307003 29 H 5.549880 6.604666 6.794832 5.975289 4.760005 30 H 4.871866 5.663925 5.677802 4.883198 3.910746 31 H 6.445367 7.640608 7.923632 7.084684 5.751477 32 H 5.925123 7.181133 7.559889 6.791067 5.427726 33 H 5.544237 6.849816 7.411490 6.830278 5.513250 34 H 5.602699 6.457461 6.480761 5.642034 4.607271 35 H 4.589356 5.561544 5.918250 5.398907 4.380196 36 H 4.164357 4.842484 4.818917 4.091673 3.231068 37 H 5.186433 5.814232 5.392877 4.149869 3.144081 38 H 5.191587 5.983549 5.740620 4.585167 3.433402 39 H 6.178387 7.050342 6.843273 5.672708 4.491003 40 H 4.009758 2.709795 2.110118 3.190450 4.365399 41 H 4.464727 3.330309 2.106046 2.541048 3.905493 42 H 4.058590 2.785879 2.110028 3.121724 4.308853 6 7 8 9 10 6 C 0.000000 7 C 1.496982 0.000000 8 Si 2.869396 1.967900 0.000000 9 C 3.261784 3.174520 1.886081 0.000000 10 C 4.292950 3.092383 1.879014 3.053871 0.000000 11 C 3.996212 3.201725 1.880410 3.031169 3.093677 12 Si 2.926620 1.936971 3.295672 4.889548 4.096252 13 C 4.467526 3.095159 3.698064 5.552070 3.661867 14 C 3.528645 3.066548 4.870279 6.233498 5.517889 15 C 3.744172 3.226188 4.115355 5.543938 5.306444 16 C 4.281153 5.775964 6.671060 5.943286 8.204640 17 H 2.153694 2.725186 3.459695 3.142555 4.242030 18 H 3.392580 4.647880 5.398572 4.537944 6.524458 19 H 3.383338 4.680859 5.715813 5.604439 7.453184 20 H 2.154301 2.803355 3.965723 4.598413 5.623473 21 H 2.097512 1.093668 2.432153 3.525409 2.903563 22 H 4.324792 4.101525 2.454028 1.088775 3.235419 23 H 3.096122 3.426072 2.514900 1.087102 4.020840 24 H 3.381512 3.422334 2.523044 1.086599 3.266189 25 H 5.150235 4.049128 2.466460 3.235872 1.088537 26 H 4.352749 3.296412 2.493027 3.254621 1.088408 27 H 4.716106 3.319146 2.514790 4.024430 1.084741 28 H 4.894603 4.123784 2.453168 3.189055 3.258013 29 H 4.454448 3.447819 2.522733 4.010227 3.357769 30 H 3.886803 3.462264 2.501514 3.232850 4.046044 31 H 5.298630 4.032047 4.750973 6.606911 4.707879 32 H 4.830681 3.415146 3.419072 5.302093 3.293234 33 H 4.664698 3.248893 3.849416 5.620437 3.373779 34 H 4.536119 4.029111 5.712510 7.182245 6.292309 35 H 3.833521 3.279852 5.066117 6.389342 5.406517 36 H 3.241216 3.270521 5.187528 6.295480 6.086030 37 H 3.817909 3.695082 4.836111 6.051695 6.166921 38 H 3.815578 3.353995 3.752998 5.047044 5.118178 39 H 4.776506 4.094870 4.859963 6.426176 5.810143 40 H 4.747912 6.200785 6.820671 5.806504 8.321247 41 H 4.748312 6.224113 7.122198 6.492311 8.772781 42 H 4.733754 6.209548 7.295204 6.650542 8.707136 11 12 13 14 15 11 C 0.000000 12 Si 3.692107 0.000000 13 C 3.941477 1.880034 0.000000 14 C 5.533889 1.884765 3.067519 0.000000 15 C 3.662421 1.892068 3.081279 3.058211 0.000000 16 C 7.495880 6.920138 8.663763 6.891524 7.081225 17 H 5.151321 4.516367 5.592884 4.882121 5.748689 18 H 6.759340 6.245394 7.677642 6.325976 7.037394 19 H 6.035117 5.244115 7.083701 5.389565 4.873363 20 H 4.123132 2.933755 4.731508 3.552402 2.531221 21 H 3.977090 2.445133 3.189329 3.148378 4.086494 22 H 3.167206 5.682347 6.112747 7.156787 6.230271 23 H 3.264560 5.075014 6.028743 6.350587 5.444685 24 H 4.006138 5.297712 5.960952 6.406497 6.208707 25 H 3.265884 5.040911 4.499441 6.559223 6.052628 26 H 4.042131 4.516782 4.187190 5.648583 5.954687 27 H 3.363242 3.799598 2.906877 5.196686 5.065883 28 H 1.088828 4.724180 4.737003 6.573439 4.700823 29 H 1.085387 3.356952 3.283582 5.239596 3.198502 30 H 1.087457 3.924444 4.567096 5.672289 3.474018 31 H 4.791602 2.458165 1.088580 3.201876 3.284540 32 H 3.301661 2.519028 1.086315 4.035537 3.296861 33 H 4.494155 2.500703 1.087305 3.318021 4.040151 34 H 6.139231 2.485274 3.306338 1.088288 3.211992 35 H 6.009211 2.496587 3.242585 1.087947 4.015465 36 H 5.890160 2.510349 4.029257 1.088154 3.325885 37 H 4.496920 2.510996 3.978872 3.077153 1.087814 38 H 2.912029 2.542055 3.559927 3.996926 1.082621 39 H 4.213868 2.462781 3.058277 3.454884 1.090377 40 H 7.668002 7.538730 9.201685 7.681769 7.733436 41 H 7.707311 7.158587 8.966499 7.141250 7.041769 42 H 8.264037 7.296877 9.036511 7.003668 7.609453 16 17 18 19 20 16 C 0.000000 17 H 4.552966 0.000000 18 H 2.587439 2.443182 0.000000 19 H 2.615662 4.849937 4.117287 0.000000 20 H 4.562529 4.277058 4.854117 2.428120 0.000000 21 H 6.183206 2.431548 4.668504 5.433504 3.751458 22 H 6.831304 4.148527 5.461747 6.506820 5.498079 23 H 5.160216 3.309537 4.147928 4.801451 4.126934 24 H 5.797140 2.541077 3.988805 5.881988 5.089422 25 H 8.860919 5.015717 7.179291 8.160048 6.396894 26 H 8.093564 3.794528 6.148976 7.648097 6.002453 27 H 8.846380 4.909378 7.257336 7.878592 5.835272 28 H 8.196572 5.779093 7.369833 6.890007 5.135281 29 H 8.176128 5.772848 7.499996 6.493224 4.337580 30 H 6.929264 5.293882 6.549265 5.316732 3.590612 31 H 9.369950 6.535759 8.537860 7.635643 5.272721 32 H 9.040842 5.942282 8.051981 7.422577 5.039765 33 H 8.892119 5.381673 7.619944 7.583124 5.348861 34 H 7.734294 5.969765 7.353906 6.044912 4.198284 35 H 7.225006 4.713390 6.322205 6.062510 4.367371 36 H 6.030472 4.675028 5.725560 4.567326 3.101917 37 H 6.584526 5.923702 6.877650 4.229116 2.156484 38 H 7.026242 5.805136 7.029460 4.815308 2.562171 39 H 8.137602 6.711689 8.097214 5.869684 3.590799 40 H 1.079217 4.709183 2.550235 3.401804 5.229605 41 H 1.077794 5.392739 3.623045 2.227312 4.529965 42 H 1.079383 4.786473 2.699725 3.293033 5.152347 21 22 23 24 25 21 H 0.000000 22 H 4.428594 0.000000 23 H 3.985282 1.749425 0.000000 24 H 3.474361 1.746900 1.762107 0.000000 25 H 3.953583 3.040524 4.245485 3.521055 0.000000 26 H 2.775318 3.539796 4.266633 3.094103 1.751358 27 H 3.090991 4.238985 4.912605 4.286792 1.749912 28 H 4.781123 2.941310 3.519493 4.185634 3.056379 29 H 4.184841 4.180677 4.286208 4.911305 3.606198 30 H 4.409134 3.452040 3.092087 4.265466 4.255900 31 H 4.136545 7.164500 7.030716 7.033963 5.497279 32 H 3.645362 5.691364 5.825237 5.842380 3.930976 33 H 2.969052 6.181116 6.234521 5.852071 4.267720 34 H 4.156369 8.063289 7.287150 7.422658 7.302506 35 H 2.982227 7.313755 6.638592 6.401919 6.483446 36 H 3.457738 7.290222 6.251275 6.426755 7.122744 37 H 4.557346 6.821978 5.794636 6.660252 6.953011 38 H 4.344147 5.617718 4.876390 5.849860 5.716810 39 H 4.841421 7.032026 6.402804 7.116007 6.511347 40 H 6.583709 6.590572 4.990841 5.600383 8.874446 41 H 6.765612 7.347070 5.617942 6.499598 9.419329 42 H 6.473588 7.585181 5.971364 6.381427 9.429663 26 27 28 29 30 26 H 0.000000 27 H 1.755559 0.000000 28 H 4.240859 3.619895 0.000000 29 H 4.371292 3.269911 1.749287 0.000000 30 H 4.903904 4.374509 1.748082 1.758717 0.000000 31 H 5.222905 3.874493 5.581006 3.993940 5.335969 32 H 4.047317 2.499547 3.951060 2.516241 4.052452 33 H 3.666633 2.544379 5.197091 3.984586 5.232195 34 H 6.500574 5.834473 7.176726 5.683646 6.261539 35 H 5.351217 5.061461 6.988694 5.758209 6.287326 36 H 6.164987 5.926745 6.955717 5.740484 5.856338 37 H 6.724115 6.003050 5.545844 4.173965 4.120400 38 H 5.878971 5.007834 3.897767 2.541978 2.544299 39 H 6.518969 5.389221 5.164963 3.502509 4.134080 40 H 8.181375 9.066079 8.249812 8.454409 7.109542 41 H 8.772025 9.367150 8.428685 8.339694 7.018594 42 H 8.493103 9.308728 9.007562 8.894371 7.769549 31 32 33 34 35 31 H 0.000000 32 H 1.749246 0.000000 33 H 1.749051 1.758232 0.000000 34 H 3.069312 4.286348 3.671446 0.000000 35 H 3.434441 4.279457 3.124897 1.752795 0.000000 36 H 4.229154 4.918461 4.305148 1.752322 1.756705 37 H 4.097953 4.332156 4.863357 3.163606 4.137753 38 H 3.924933 3.463206 4.520055 4.265851 4.891119 39 H 2.921496 3.222720 4.107152 3.284535 4.384207 40 H 9.983603 9.491653 9.393894 8.576438 7.972291 41 H 9.603412 9.322248 9.310370 7.885597 7.610189 42 H 9.703479 9.517612 9.185492 7.830634 7.233002 36 37 38 39 40 36 H 0.000000 37 H 3.014945 0.000000 38 H 4.200085 1.762509 0.000000 39 H 3.904834 1.740171 1.743781 0.000000 40 H 6.891713 7.332261 7.564267 8.810960 0.000000 41 H 6.236031 6.433126 6.954501 8.063331 1.761949 42 H 6.085454 7.068782 7.686134 8.640596 1.773917 41 42 41 H 0.000000 42 H 1.764327 0.000000 Interatomic angles: C1-C2-N3=121.2863 C2-N3-C4=119.4306 N3-C4-C5=121.7027 C2-C1-C6=121.0374 C1-C6-C7=120.2325 C6-C7-Si8=111.0876 C7-Si8-C9=110.8958 C7-Si8-C10=106.9781 C9-Si8-C10=108.4071 C7-Si8-C11=112.586 C9-Si8-C11=107.1765 C10-Si8-C11=110.7548 C6-C7-Si12=116.3311 Si8-C7-Si12=115.1255 C7-Si12-C13=108.3561 C7-Si12-C14=106.7112 C13-Si12-C14=109.1331 C7-Si12-C15=114.8174 C13-Si12-C15=109.543 C14-Si12-C15=108.1388 C2-N3-C16=119.4953 C4-N3-C16=121.0733 C2-C1-H17=118.8674 C6-C1-H17=120.0895 C1-C2-H18=122.1203 N3-C2-H18=116.5927 N3-C4-H19=116.8156 C5-C4-H19=121.4817 C4-C5-H20=118.236 C6-C7-H21=107.0942 Si8-C7-H21=101.3433 Si12-C7-H21=104.0799 Si8-C9-H22=108.1523 Si8-C9-H23=112.7475 H22-C9-H23=107.0293 Si8-C9-H24=113.3986 H22-C9-H24=106.8416 H23-C9-H24=108.3186 Si8-C10-H25=109.5342 Si8-C10-H26=111.5116 H25-C10-H26=107.1245 Si8-C10-H27=113.3671 H25-C10-H27=107.258 H26-C10-H27=107.771 Si8-C11-H28=108.4589 Si8-C11-H29=113.8449 H28-C11-H29=107.1355 Si8-C11-H30=112.1063 H28-C11-H30=106.8814 H29-C11-H30=108.0762 Si12-C13-H31=108.8587 Si12-C13-H32=113.533 H31-C13-H32=107.0834 Si12-C13-H33=112.0792 H31-C13-H33=106.9956 H32-C13-H33=107.9764 Si12-C14-H34=110.5479 Si12-C14-H35=111.409 H34-C14-H35=107.3027 Si12-C14-H36=112.4355 H34-C14-H36=107.2459 H35-C14-H36=107.6606 Si12-C15-H37=111.997 Si12-C15-H38=114.6714 H37-C15-H38=108.5939 Si12-C15-H39=108.3127 H37-C15-H39=106.0516 H38-C15-H39=106.734 N3-C16-H40=109.0833 N3-C16-H41=108.8443 H40-C16-H41=109.5409 N3-C16-H42=109.0665 H40-C16-H42=110.5288 H41-C16-H42=109.7476 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.769360 0.603510 -1.178832 2 6 0 -3.109368 0.550403 -0.961392 3 7 0 -3.627538 -0.183741 0.045919 4 6 0 -2.804201 -0.871590 0.851601 5 6 0 -1.449893 -0.856023 0.676088 6 6 0 -0.872412 -0.122266 -0.369223 7 6 0 0.604384 0.006442 -0.577696 8 14 0 1.275473 1.709928 0.143696 9 6 0 -0.107596 2.988098 0.247160 10 6 0 2.576661 2.339556 -1.056792 11 6 0 1.994889 1.529088 1.871607 12 14 0 1.672504 -1.549319 -0.141135 13 6 0 3.462254 -1.182063 -0.584353 14 6 0 1.044755 -2.958798 -1.223558 15 6 0 1.568518 -2.102571 1.665248 16 6 0 -5.108610 -0.223207 0.241278 17 1 0 -1.401118 1.196821 -1.987517 18 1 0 -3.805860 1.087122 -1.569998 19 1 0 -3.258492 -1.432494 1.639982 20 1 0 -0.847189 -1.413071 1.355363 21 1 0 0.766540 0.148141 -1.649953 22 1 0 0.313743 3.912923 0.637804 23 1 0 -0.904957 2.690813 0.923642 24 1 0 -0.548617 3.225686 -0.717075 25 1 0 2.971827 3.289071 -0.700173 26 1 0 2.155387 2.518368 -2.044307 27 1 0 3.417585 1.664259 -1.172906 28 1 0 2.372851 2.498998 2.190928 29 1 0 2.821481 0.828223 1.931610 30 1 0 1.243844 1.228055 2.598155 31 1 0 4.041989 -2.099163 -0.495801 32 1 0 3.927766 -0.446282 0.065265 33 1 0 3.566838 -0.837779 -1.610396 34 1 0 1.592773 -3.875202 -1.013200 35 1 0 1.177889 -2.737512 -2.280410 36 1 0 -0.010357 -3.169263 -1.060707 37 1 0 0.742237 -2.789678 1.834014 38 1 0 1.497292 -1.294347 2.382025 39 1 0 2.475836 -2.657098 1.906491 40 1 0 -5.479789 0.786254 0.330301 41 1 0 -5.326109 -0.768315 1.145264 42 1 0 -5.562435 -0.720339 -0.602505 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5616541 0.3039375 0.2387332 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1424.6190019907 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.67292145 A.U. after 12 cycles Convg = 0.7148D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000361507 -0.008185609 -0.000226421 2 6 0.000018457 -0.000065494 -0.000130408 3 7 0.000206168 0.000163730 -0.000026611 4 6 0.000077610 0.000046290 0.000136128 5 6 -0.000161103 0.000029364 0.000263402 6 6 -0.000991536 0.010117722 0.000513821 7 6 0.002701398 0.001646139 -0.000323140 8 14 0.001147367 0.000063721 -0.000291809 9 6 0.000256204 -0.000239978 0.000319626 10 6 -0.000175083 -0.000216420 0.000075199 11 6 0.000167761 -0.000303031 0.000496830 12 14 -0.001711865 -0.003588611 -0.000221242 13 6 0.000223444 -0.000018781 -0.000090276 14 6 -0.000293481 0.000011406 0.000011341 15 6 0.000190994 -0.001582128 -0.001382724 16 6 -0.000134756 -0.000156530 -0.000003965 17 1 -0.000077748 0.000090474 -0.000010178 18 1 -0.000011422 0.000017297 -0.000006235 19 1 -0.000014821 0.000014002 -0.000014309 20 1 -0.000002645 0.000226020 -0.000202800 21 1 -0.000404314 0.000334748 0.000236068 22 1 0.000039344 0.000002705 -0.000068816 23 1 -0.000241126 0.000018816 0.000063939 24 1 0.000069310 0.000012581 -0.000082368 25 1 -0.000034543 -0.000033419 0.000077886 26 1 0.000002450 -0.000053172 -0.000088932 27 1 0.000069727 -0.000036585 -0.000107482 28 1 0.000187983 -0.000039159 -0.000118307 29 1 -0.000043656 -0.000191378 0.000020226 30 1 0.000294129 -0.000285662 0.000161711 31 1 0.000022897 0.000108424 -0.000059174 32 1 -0.000044340 -0.000040293 0.000095484 33 1 -0.000072430 -0.000017549 -0.000025315 34 1 -0.000059201 0.000039735 -0.000013249 35 1 -0.000028158 -0.000033840 0.000099417 36 1 0.000119583 0.000011821 0.000029922 37 1 0.000128804 0.000212952 -0.000097328 38 1 -0.000164967 0.001763036 0.000440540 39 1 -0.000907046 0.000158163 0.000545930 40 1 0.000055154 0.000033497 -0.000079284 41 1 -0.000045160 0.000006754 -0.000012098 42 1 0.000002126 -0.000041758 0.000095000 ------------------------------------------------------------------- Cartesian Forces: Max 0.010117722 RMS 0.001288482 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000019( 1) 3 N 2 0.000066( 2) 1 0.000182( 42) 4 C 3 -0.000176( 3) 2 -0.000516( 43) 1 0.001651( 82) 0 5 C 4 -0.000068( 4) 3 -0.000780( 44) 2 0.000531( 83) 0 6 C 1 0.000172( 5) 2 0.000169( 45) 3 0.001645( 84) 0 7 C 6 0.000163( 6) 1 0.000164( 46) 2 0.000556( 85) 0 8 Si 7 -0.001691( 7) 6 0.000097( 47) 1 0.008353( 86) 0 9 C 8 -0.000003( 8) 7 -0.000834( 48) 6 -0.000164( 87) 0 10 C 8 0.000143( 9) 7 -0.001077( 49) 6 0.000021( 88) 0 11 C 8 -0.000043( 10) 7 -0.004908( 50) 6 -0.000516( 89) 0 12 Si 7 -0.000262( 11) 6 0.003777( 51) 1 0.010302( 90) 0 13 C 12 0.000060( 12) 7 0.000161( 52) 6 0.000436( 91) 0 14 C 12 0.000016( 13) 7 -0.000928( 53) 6 -0.000143( 92) 0 15 C 12 -0.000602( 14) 7 -0.001134( 54) 6 -0.003175( 93) 0 16 C 3 0.000005( 15) 2 -0.000336( 55) 1 0.000101( 94) 0 17 H 1 0.000073( 16) 2 -0.000058( 56) 3 0.000160( 95) 0 18 H 2 0.000006( 17) 1 -0.000023( 57) 6 -0.000029( 96) 0 19 H 4 -0.000020( 18) 3 0.000007( 58) 2 -0.000025( 97) 0 20 H 5 0.000089( 19) 4 0.000365( 59) 3 -0.000402( 98) 0 21 H 7 0.000095( 20) 6 -0.000523( 60) 1 0.001004( 99) 0 22 H 9 0.000020( 21) 8 -0.000157( 61) 7 -0.000020( 100) 0 23 H 9 -0.000075( 22) 8 0.000446( 62) 7 -0.000188( 101) 0 24 H 9 -0.000087( 23) 8 -0.000113( 63) 7 -0.000065( 102) 0 25 H 10 -0.000049( 24) 8 -0.000049( 64) 7 -0.000142( 103) 0 26 H 10 0.000001( 25) 8 0.000162( 65) 7 -0.000129( 104) 0 27 H 10 0.000129( 26) 8 -0.000009( 66) 7 -0.000064( 105) 0 28 H 11 -0.000046( 27) 8 0.000385( 67) 7 -0.000229( 106) 0 29 H 11 0.000043( 28) 8 -0.000349( 68) 7 -0.000169( 107) 0 30 H 11 0.000260( 29) 8 -0.000081( 69) 7 0.000673( 108) 0 31 H 13 -0.000019( 30) 12 0.000150( 70) 7 -0.000196( 109) 0 32 H 13 -0.000076( 31) 12 -0.000133( 71) 7 -0.000098( 110) 0 33 H 13 0.000078( 32) 12 0.000013( 72) 7 0.000013( 111) 0 34 H 14 -0.000059( 33) 12 -0.000042( 73) 7 -0.000073( 112) 0 35 H 14 0.000010( 34) 12 0.000124( 74) 7 -0.000172( 113) 0 36 H 14 0.000039( 35) 12 -0.000050( 75) 7 -0.000219( 114) 0 37 H 15 -0.000124( 36) 12 0.000481( 76) 7 -0.000071( 115) 0 38 H 15 0.001798( 37) 12 -0.000430( 77) 7 0.000425( 116) 0 39 H 15 -0.001003( 38) 12 -0.000733( 78) 7 0.000229( 117) 0 40 H 16 -0.000030( 39) 3 -0.000154( 79) 2 -0.000119( 118) 0 41 H 16 -0.000046( 40) 3 0.000009( 80) 2 0.000022( 119) 0 42 H 16 0.000065( 41) 3 0.000160( 81) 2 0.000041( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.010302072 RMS 0.001437617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 4 out of a maximum of 130 on scan point 10 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 3 4 Trust test= 8.79D-02 RLast= 3.22D-01 DXMaxT set to 2.00D-01 Eigenvalues --- 0.00021 0.00230 0.00485 0.00555 0.00648 Eigenvalues --- 0.00754 0.01121 0.02316 0.03593 0.04094 Eigenvalues --- 0.05133 0.06867 0.07626 0.07719 0.07815 Eigenvalues --- 0.07984 0.08048 0.08174 0.08269 0.08303 Eigenvalues --- 0.08437 0.08745 0.09210 0.09301 0.09579 Eigenvalues --- 0.09834 0.10619 0.13054 0.13203 0.15924 Eigenvalues --- 0.16861 0.17674 0.17825 0.18320 0.18604 Eigenvalues --- 0.18705 0.19337 0.19607 0.19888 0.20065 Eigenvalues --- 0.20559 0.20906 0.21316 0.21799 0.22219 Eigenvalues --- 0.23095 0.24340 0.26466 0.27657 0.28295 Eigenvalues --- 0.29941 0.30122 0.30232 0.30642 0.31129 Eigenvalues --- 0.31470 0.31668 0.31747 0.32339 0.32481 Eigenvalues --- 0.32701 0.32981 0.33135 0.33607 0.33761 Eigenvalues --- 0.33798 0.34127 0.34210 0.34570 0.35099 Eigenvalues --- 0.35138 0.35807 0.36167 0.36403 0.37625 Eigenvalues --- 0.37894 0.38335 0.38354 0.38381 0.38406 Eigenvalues --- 0.38443 0.38502 0.38524 0.38562 0.38587 Eigenvalues --- 0.38617 0.38758 0.38987 0.39199 0.39289 Eigenvalues --- 0.39455 0.39555 0.39877 0.40088 0.40583 Eigenvalues --- 0.40765 0.41155 0.41245 0.41315 0.41593 Eigenvalues --- 0.41629 0.43944 0.44747 0.46602 0.47271 Eigenvalues --- 0.49104 0.49774 0.50408 0.51851 0.56246 Eigenvalues --- 0.58204 0.60466 0.61857 0.76038 0.84110 Eigenvalues --- 0.95970 2.12064 3.47160 24.160291000.00000 RFO step: Lambda=-1.50289384D-04. Quartic linear search produced a step of -0.47852. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.56733 0.00002 -0.00074 0.00049 -0.00025 2.56709 r2 2.55088 0.00007 0.00039 0.00005 0.00044 2.55132 r3 2.53543 -0.00018 0.00001 -0.00017 -0.00016 2.53527 r4 2.58084 -0.00007 -0.00029 0.00041 0.00012 2.58096 r5 2.66360 0.00017 0.00084 -0.00071 0.00013 2.66373 r6 2.82889 0.00016 -0.00376 0.00403 0.00027 2.82916 r7 3.71879 -0.00169 -0.00218 0.00009 -0.00210 3.71669 r8 3.56418 0.00000 -0.00023 0.00060 0.00037 3.56454 r9 3.55082 0.00014 0.00015 0.00037 0.00052 3.55134 r10 3.55346 -0.00004 0.00024 -0.00074 -0.00050 3.55296 r11 3.66034 -0.00026 0.00066 -0.00090 -0.00024 3.66011 r12 3.55275 0.00006 -0.00006 0.00033 0.00028 3.55302 r13 3.56169 0.00002 -0.00069 0.00110 0.00041 3.56210 r14 3.57549 -0.00060 0.00128 -0.00182 -0.00054 3.57495 r15 2.82405 0.00000 -0.00028 0.00030 0.00001 2.82406 r16 2.01908 0.00007 0.00036 -0.00022 0.00014 2.01923 r17 2.02083 0.00001 0.00008 0.00004 0.00012 2.02096 r18 2.01992 -0.00002 -0.00007 -0.00003 -0.00010 2.01982 r19 2.01322 0.00009 0.00002 0.00080 0.00082 2.01404 r20 2.06673 0.00010 -0.00102 -0.00023 -0.00125 2.06549 r21 2.05749 0.00002 -0.00002 -0.00009 -0.00011 2.05738 r22 2.05432 -0.00007 -0.00036 0.00024 -0.00012 2.05421 r23 2.05337 -0.00009 0.00029 -0.00003 0.00026 2.05364 r24 2.05704 -0.00005 -0.00008 -0.00003 -0.00010 2.05693 r25 2.05679 0.00000 -0.00004 0.00001 -0.00003 2.05676 r26 2.04986 0.00013 0.00012 0.00012 0.00024 2.05010 r27 2.05759 -0.00005 -0.00014 -0.00003 -0.00017 2.05741 r28 2.05108 0.00004 0.00017 -0.00023 -0.00006 2.05102 r29 2.05500 0.00026 0.00019 -0.00029 -0.00010 2.05490 r30 2.05712 -0.00002 0.00004 -0.00014 -0.00010 2.05702 r31 2.05284 -0.00008 -0.00012 0.00005 -0.00007 2.05277 r32 2.05471 0.00008 0.00012 0.00007 0.00019 2.05490 r33 2.05657 -0.00006 0.00001 -0.00014 -0.00013 2.05643 r34 2.05592 0.00001 -0.00009 0.00007 -0.00002 2.05590 r35 2.05631 0.00004 -0.00004 0.00018 0.00014 2.05645 r36 2.05567 -0.00012 -0.00005 0.00022 0.00017 2.05584 r37 2.04586 0.00180 0.00210 -0.00042 0.00168 2.04754 r38 2.06051 -0.00100 -0.00167 -0.00026 -0.00193 2.05859 r39 2.03942 -0.00003 0.00027 0.00011 0.00037 2.03980 r40 2.03674 -0.00005 -0.00010 0.00001 -0.00009 2.03664 r41 2.03974 0.00006 -0.00010 -0.00018 -0.00028 2.03946 a1 2.11685 0.00018 0.00037 0.00005 0.00041 2.11726 a2 2.08446 -0.00052 -0.00034 0.00062 0.00027 2.08473 a3 2.12411 -0.00078 0.00014 -0.00066 -0.00052 2.12359 a4 2.11250 0.00017 0.00025 -0.00104 -0.00079 2.11171 a5 2.09845 0.00016 -0.00163 0.00311 0.00148 2.09993 a6 1.93884 0.00010 -0.00112 -0.00518 -0.00630 1.93255 a7 1.93550 -0.00083 -0.00155 -0.00346 -0.00501 1.93049 a8 1.86712 -0.00108 -0.00053 0.00026 -0.00028 1.86684 a9 1.96500 -0.00491 -0.00519 0.00309 -0.00210 1.96290 a10 2.03036 0.00378 -0.00005 -0.00102 -0.00106 2.02930 a11 1.89117 0.00016 0.00147 -0.00213 -0.00066 1.89051 a12 1.86246 -0.00093 0.00252 -0.00384 -0.00132 1.86114 a13 2.00394 -0.00113 -0.00808 0.00569 -0.00239 2.00156 a14 2.08559 -0.00034 -0.00109 -0.00082 -0.00191 2.08367 a15 2.07463 -0.00006 0.00005 0.00007 0.00012 2.07475 a16 2.13140 -0.00002 -0.00012 0.00017 0.00005 2.13145 a17 2.03882 0.00001 0.00012 0.00020 0.00032 2.03914 a18 2.06361 0.00037 0.00000 0.00073 0.00073 2.06433 a19 1.86915 -0.00052 0.00524 -0.00330 0.00193 1.87108 a20 1.88761 -0.00016 0.00179 0.00051 0.00229 1.88991 a21 1.96782 0.00045 0.00227 -0.00081 0.00146 1.96927 a22 1.97918 -0.00011 -0.00379 0.00032 -0.00347 1.97571 a23 1.91173 -0.00005 0.00061 0.00019 0.00080 1.91253 a24 1.94624 0.00016 -0.00080 0.00092 0.00013 1.94637 a25 1.97863 -0.00001 0.00049 -0.00101 -0.00052 1.97811 a26 1.89297 0.00038 0.00226 -0.00009 0.00217 1.89513 a27 1.98697 -0.00035 -0.00115 -0.00225 -0.00340 1.98357 a28 1.95662 -0.00008 -0.00026 0.00170 0.00144 1.95806 a29 1.89994 0.00015 -0.00024 0.00146 0.00122 1.90116 a30 1.98152 -0.00013 -0.00103 -0.00115 -0.00219 1.97934 a31 1.95615 0.00001 0.00133 -0.00032 0.00101 1.95716 a32 1.92942 -0.00004 -0.00063 0.00091 0.00028 1.92970 a33 1.94445 0.00012 0.00199 -0.00131 0.00068 1.94513 a34 1.96237 -0.00005 -0.00158 0.00079 -0.00078 1.96159 a35 1.95472 0.00048 -0.00100 -0.00291 -0.00391 1.95081 a36 2.00139 -0.00043 -0.00104 0.00542 0.00438 2.00577 a37 1.89041 -0.00073 0.00227 -0.00281 -0.00054 1.88987 a38 1.90386 -0.00015 0.00032 -0.00015 0.00018 1.90404 a39 1.89969 0.00001 -0.00009 0.00012 0.00003 1.89972 a40 1.90357 0.00016 0.00006 -0.00025 -0.00019 1.90338 d1 0.00374 0.00165 0.00082 0.00003 0.00086 0.00460 d2 -0.00650 0.00053 -0.00215 0.00170 -0.00045 -0.00695 d3 0.01506 0.00165 -0.00039 0.00025 -0.00014 0.01492 d4 3.19893 0.00056 -0.00492 0.00068 -0.00424 3.19469 d6 5.87808 -0.00016 -0.00317 -0.00781 -0.01098 5.86710 d7 3.81804 0.00002 -0.00309 -0.00592 -0.00900 3.80904 d8 1.69065 -0.00052 -0.00276 -0.00726 -0.01002 1.68062 d10 3.08101 0.00044 -0.00531 -0.00006 -0.00537 3.07563 d11 1.03201 -0.00014 -0.00991 0.00351 -0.00640 1.02561 d12 5.22431 -0.00318 -0.01223 0.00248 -0.00975 5.21456 d13 3.15102 0.00010 -0.00428 -0.00493 -0.00921 3.14181 d14 3.14145 0.00016 0.00336 -0.00297 0.00039 3.14184 d15 3.15095 -0.00003 -0.00042 0.00013 -0.00029 3.15066 d16 3.13354 -0.00003 -0.00089 0.00132 0.00044 3.13398 d17 3.12903 -0.00040 0.00180 -0.00010 0.00170 3.13073 d18 5.68734 0.00100 0.01065 0.00809 0.01873 5.70607 d19 3.15434 -0.00002 -0.00673 0.00577 -0.00097 3.15337 d20 1.09237 -0.00019 -0.01065 0.00709 -0.00355 1.08882 d21 5.21907 -0.00006 -0.00835 0.00710 -0.00125 5.21782 d22 3.13364 -0.00014 -0.00846 -0.01125 -0.01971 3.11393 d23 1.06713 -0.00013 -0.00814 -0.01204 -0.02018 1.04694 d24 5.22366 -0.00006 -0.00739 -0.01187 -0.01926 5.20440 d25 3.11030 -0.00023 -0.01677 0.03259 0.01582 3.12612 d26 1.03069 -0.00017 -0.01791 0.03557 0.01767 1.04836 d27 5.16588 0.00067 -0.01493 0.03435 0.01941 5.18529 d28 3.30028 -0.00020 -0.01255 0.00480 -0.00775 3.29253 d29 1.22044 -0.00010 -0.01145 0.00494 -0.00651 1.21393 d30 5.36249 0.00001 -0.01137 0.00623 -0.00514 5.35735 d31 3.16136 -0.00007 -0.01793 -0.01448 -0.03240 3.12896 d32 1.08061 -0.00017 -0.01875 -0.01464 -0.03339 1.04723 d33 5.25266 -0.00022 -0.01999 -0.01341 -0.03340 5.21925 d34 1.53065 -0.00007 0.05335 0.03873 0.09207 1.62272 d35 -0.63937 0.00042 0.05722 0.03859 0.09581 -0.54356 d36 3.56577 0.00023 0.05880 0.03367 0.09247 3.65823 d37 -0.95354 -0.00012 -0.05799 -0.07521 -0.13320 -1.08674 d38 3.24441 0.00002 -0.05919 -0.07682 -0.13601 3.10840 d39 1.15498 0.00004 -0.05759 -0.07421 -0.13181 1.02317 d5 7.60413 0.00835 0.02463 -0.00210 0.02252 7.62666 d9 3.66519 0.01030 0.00000 0.00000 0.00000 3.66519 Item Value Threshold Converged? Maximum Force 0.008353 0.002500 NO RMS Force 0.001092 0.001667 YES Maximum Displacement 0.136008 0.010000 NO RMS Displacement 0.026921 0.006667 NO Predicted change in Energy=-9.656835D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.358444( 1) 3 3 N 2 1.350102( 2) 1 121.310( 42) 4 4 C 3 1.341608( 3) 2 119.446( 43) 1 0.263( 82) 0 5 5 C 4 1.365788( 4) 3 121.673( 44) 2 -0.398( 83) 0 6 6 C 1 1.409586( 5) 2 120.992( 45) 3 0.855( 84) 0 7 7 C 6 1.497125( 6) 1 120.317( 46) 2 183.042( 85) 0 8 8 Si 7 1.966790( 7) 6 110.727( 47) 1 436.975( 86) 0 9 9 C 8 1.886275( 8) 7 110.609( 48) 6 336.160( 87) 0 10 10 C 8 1.879289( 9) 7 106.962( 49) 6 218.242( 88) 0 11 11 C 8 1.880147( 10) 7 112.466( 50) 6 96.293( 89) 0 12 12 Si 7 1.936845( 11) 6 116.270( 51) 1 210.000( 90) 0 13 13 C 12 1.880180( 12) 7 108.318( 52) 6 176.221( 91) 0 14 14 C 12 1.884983( 13) 7 106.636( 53) 6 58.763( 92) 0 15 15 C 12 1.891782( 14) 7 114.681( 54) 6 298.772( 93) 0 16 16 C 3 1.494429( 15) 2 119.386( 55) 1 180.012( 94) 0 17 17 H 1 1.068529( 16) 2 118.874( 56) 3 180.014( 95) 0 18 18 H 2 1.069444( 17) 1 122.123( 57) 6 180.519( 96) 0 19 19 H 4 1.068844( 18) 3 116.834( 58) 2 179.564( 97) 0 20 20 H 5 1.065785( 19) 4 118.278( 59) 3 179.378( 98) 0 21 21 H 7 1.093008( 20) 6 107.205( 60) 1 326.934( 99) 0 22 22 H 9 1.088716( 21) 8 108.284( 61) 7 180.675(100) 0 23 23 H 9 1.087040( 22) 8 112.831( 62) 7 62.385(101) 0 24 24 H 9 1.086737( 23) 8 113.200( 63) 7 298.959(102) 0 25 25 H 10 1.088482( 24) 8 109.580( 64) 7 178.415(103) 0 26 26 H 10 1.088393( 25) 8 111.519( 65) 7 59.985(104) 0 27 27 H 10 1.084865( 26) 8 113.338( 66) 7 298.190(105) 0 28 28 H 11 1.088737( 27) 8 108.583( 67) 7 179.113(106) 0 29 29 H 11 1.085355( 28) 8 113.650( 68) 7 60.067(107) 0 30 30 H 11 1.087404( 29) 8 112.189( 69) 7 297.095(108) 0 31 31 H 13 1.088525( 30) 12 108.928( 70) 7 188.648(109) 0 32 32 H 13 1.086277( 31) 12 113.408( 71) 7 69.553(110) 0 33 33 H 13 1.087405( 32) 12 112.137( 72) 7 306.954(111) 0 34 34 H 14 1.088217( 33) 12 110.564( 73) 7 179.276(112) 0 35 35 H 14 1.087936( 34) 12 111.448( 74) 7 60.002(113) 0 36 36 H 14 1.088228( 35) 12 112.391( 75) 7 299.041(114) 0 37 37 H 15 1.087902( 36) 12 111.773( 76) 7 92.975(115) 0 38 38 H 15 1.083512( 37) 12 114.922( 77) 7 -31.143(116) 0 39 39 H 15 1.089357( 38) 12 108.282( 78) 7 209.601(117) 0 40 40 H 16 1.079415( 39) 3 109.094( 79) 2 -62.265(118) 0 41 41 H 16 1.077746( 40) 3 108.846( 80) 2 178.098(119) 0 42 42 H 16 1.079234( 41) 3 109.055( 81) 2 58.623(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.358444 3 7 0 1.153485 0.000000 2.060048 4 6 0 2.324099 0.005371 1.404650 5 6 0 2.382016 0.002788 0.040093 6 6 0 1.208214 -0.018027 -0.725828 7 6 0 1.192537 0.050805 -2.221288 8 14 0 0.846741 1.888812 -2.829909 9 6 0 -0.060729 2.869445 -1.498411 10 6 0 -0.265110 1.766261 -4.340040 11 6 0 2.428357 2.820556 -3.236472 12 14 0 2.649585 -0.839229 -3.135738 13 6 0 2.348944 -0.714732 -4.987545 14 6 0 2.586379 -2.650256 -2.616752 15 6 0 4.368471 -0.161371 -2.729811 16 6 0 1.103304 -0.000278 3.553634 17 1 0 -0.935692 0.000235 -0.515980 18 1 0 -0.905704 0.005302 1.927111 19 1 0 3.210990 0.012409 2.001141 20 1 0 3.341049 0.017535 -0.424595 21 1 0 0.290931 -0.466414 -2.559305 22 1 0 -0.242881 3.873416 -1.878104 23 1 0 0.517802 2.974754 -0.584153 24 1 0 -1.029499 2.448808 -1.242392 25 1 0 -0.507236 2.765698 -4.696825 26 1 0 -1.206439 1.273617 -4.103820 27 1 0 0.190013 1.230756 -5.166497 28 1 0 2.164130 3.819368 -3.579848 29 1 0 3.016148 2.358154 -4.023036 30 1 0 3.067863 2.943657 -2.365653 31 1 0 3.074125 -1.339563 -5.505799 32 1 0 2.461623 0.293351 -5.376222 33 1 0 1.361277 -1.073440 -5.267354 34 1 0 3.375874 -3.216219 -3.107262 35 1 0 1.639504 -3.110064 -2.891723 36 1 0 2.716712 -2.778851 -1.544038 37 1 0 4.835003 -0.707493 -1.912725 38 1 0 4.398736 0.896226 -2.496208 39 1 0 5.008351 -0.309866 -3.598835 40 1 0 0.616918 0.902450 3.890749 41 1 0 2.110450 -0.034082 3.935801 42 1 0 0.560746 -0.871319 3.887794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358444 0.000000 3 N 2.361001 1.350102 0.000000 4 C 2.715604 2.324564 1.341608 0.000000 5 C 2.382355 2.722509 2.364215 1.365788 0.000000 6 C 1.409586 2.409210 2.786472 2.405137 1.401742 7 C 2.521675 3.773487 4.281816 3.798673 2.555584 8 Si 3.506133 4.671925 5.251037 4.864301 3.761791 9 C 3.237690 4.049570 4.729763 4.724202 4.068381 10 C 4.693177 5.971824 6.789199 6.542645 5.413195 11 C 4.932262 5.913181 6.134653 5.429194 4.321787 12 Si 4.190162 5.284153 5.471637 4.629731 3.296436 13 C 5.559135 6.804407 7.183908 6.432676 5.078688 14 C 4.534380 5.432807 5.563228 4.826264 3.760217 15 C 5.153780 5.985266 5.771042 4.615303 3.412524 16 C 3.720967 2.456856 1.494429 2.471539 3.738995 17 H 1.068529 2.094990 3.316713 3.783528 3.363987 18 H 2.129339 1.069444 2.063482 3.271787 3.790771 19 H 3.783540 3.274701 2.058385 1.068844 2.129084 20 H 3.367967 3.787102 3.310468 2.092957 1.065785 21 H 2.617675 3.956126 4.722284 4.479876 3.368925 22 H 4.311568 5.053472 5.697564 5.685739 5.054832 23 H 3.075470 3.590398 4.030515 4.004407 3.563363 24 H 2.932587 3.717644 4.654911 4.921771 4.389330 25 H 5.474170 6.676275 7.487484 7.270753 6.198374 26 H 4.463064 5.737066 6.721950 6.664562 5.627080 27 H 5.314466 6.642719 7.393645 7.016826 5.781121 28 H 5.664481 6.607402 6.886030 6.278326 5.264763 29 H 5.553634 6.604420 6.784859 5.956030 4.739081 30 H 4.865513 5.652062 5.649495 4.837551 3.860922 31 H 6.446588 7.639535 7.919932 7.079950 5.747855 32 H 5.920254 7.176445 7.556150 6.788378 5.424688 33 H 5.545301 6.848835 7.408527 6.826894 5.510823 34 H 5.603184 6.456246 6.479520 5.642891 4.610380 35 H 4.552201 5.515831 5.867602 5.351021 4.340129 36 H 4.181697 4.850457 4.811978 4.074407 3.218541 37 H 5.247506 5.880335 5.462330 4.221112 3.214832 38 H 5.136453 5.916962 5.665187 4.507153 3.361281 39 H 6.175047 7.053666 6.854120 5.686778 4.498576 40 H 4.041402 2.758183 2.110399 3.146412 4.330417 41 H 4.466060 3.331356 2.106037 2.540458 3.905336 42 H 4.023503 2.733359 2.109785 3.169228 4.345790 6 7 8 9 10 6 C 0.000000 7 C 1.497125 0.000000 8 Si 2.862491 1.966790 0.000000 9 C 3.247244 3.168274 1.886275 0.000000 10 C 4.291491 3.091381 1.879289 3.055102 0.000000 11 C 3.981160 3.198338 1.880147 3.036248 3.095830 12 Si 2.925677 1.936845 3.284202 4.876567 4.090767 13 C 4.466418 3.094431 3.700061 5.552199 3.661676 14 C 3.521869 3.065113 4.865687 6.222939 5.532299 15 C 3.744826 3.223379 4.076255 5.506361 5.270548 16 C 4.280785 5.775837 6.662140 5.925660 8.203860 17 H 2.154229 2.727635 3.478226 3.156438 4.265204 18 H 3.392238 4.649075 5.408134 4.544392 6.541294 19 H 3.383548 4.680227 5.696456 5.577962 7.441092 20 H 2.154297 2.800949 3.938120 4.567118 5.602959 21 H 2.098594 1.093008 2.435003 3.518113 2.909474 22 H 4.310074 4.097628 2.455985 1.088716 3.240636 23 H 3.074651 3.418326 2.516127 1.087040 4.022449 24 H 3.370382 3.412639 2.520731 1.086737 3.262758 25 H 5.143997 4.048228 2.467297 3.231097 1.088482 26 H 4.348531 3.285466 2.493363 3.263047 1.088393 27 H 4.723952 3.327400 2.514750 4.025299 1.084865 28 H 4.876967 4.122104 2.454581 3.191353 3.270221 29 H 4.448195 3.449015 2.519953 4.012770 3.349251 30 H 3.862499 3.450548 2.502323 3.247416 4.048849 31 H 5.298698 4.032556 4.748055 6.603198 4.706976 32 H 4.826402 3.409255 3.411312 5.294898 3.267753 33 H 4.665059 3.251295 3.870506 5.636788 3.401315 34 H 4.538547 4.028071 5.703927 7.171747 6.292982 35 H 3.799711 3.261956 5.061725 6.370765 5.431733 36 H 3.250720 3.284620 5.190119 6.294403 6.112850 37 H 3.877845 3.733334 4.846469 6.077362 6.166236 38 H 3.761586 3.327164 3.703141 4.977552 5.090003 39 H 4.772880 4.072856 4.769112 6.341560 5.715688 40 H 4.744438 6.197873 6.796541 5.776791 8.322862 41 H 4.748165 6.225714 7.146280 6.532621 8.796253 42 H 4.736332 6.210504 7.268264 6.587166 8.679639 11 12 13 14 15 11 C 0.000000 12 Si 3.667849 0.000000 13 C 3.945988 1.880180 0.000000 14 C 5.508068 1.884983 3.069737 0.000000 15 C 3.593416 1.891782 3.079296 3.063198 0.000000 16 C 7.471173 6.916829 8.661051 6.877177 7.083004 17 H 5.164505 4.519075 5.594185 4.882963 5.749897 18 H 6.760489 6.243857 7.676174 6.316116 7.037871 19 H 5.994230 5.237173 7.079095 5.367016 4.873589 20 H 4.073891 2.926169 4.726627 3.534430 2.530143 21 H 3.978859 2.456525 3.192716 3.168840 4.092488 22 H 3.176349 5.670716 6.118601 7.149028 6.186233 23 H 3.272430 5.059798 6.029532 6.328603 5.409878 24 H 4.008906 5.285036 5.953826 6.400305 6.177664 25 H 3.279229 5.039644 4.511726 6.574930 6.017424 26 H 4.044386 4.502247 4.168363 5.656290 5.918337 27 H 3.355986 3.802409 2.911689 5.225516 5.033385 28 H 1.088737 4.704830 4.751193 6.554532 4.629035 29 H 1.085355 3.338401 3.289083 5.219818 3.138346 30 H 1.087404 3.883068 4.557957 5.620209 3.386059 31 H 4.782619 2.459219 1.088525 3.209736 3.281704 32 H 3.311556 2.517507 1.086277 4.036714 3.293378 33 H 4.519551 2.501675 1.087405 3.318571 4.039085 34 H 6.112049 2.485637 3.293552 1.088217 3.234164 35 H 5.992779 2.497299 3.260888 1.087936 4.020979 36 H 5.856692 2.510009 4.031573 1.088228 3.314448 37 H 4.471172 2.507821 3.954119 3.053898 1.087902 38 H 2.851917 2.545649 3.606049 3.984558 1.083512 39 H 4.072741 2.461394 3.027355 3.508256 1.089357 40 H 7.599850 7.519089 9.189086 7.671249 7.683598 41 H 7.726029 7.137618 8.952445 7.071551 7.038838 42 H 8.238513 7.327638 9.055044 7.041089 7.667822 16 17 18 19 20 16 C 0.000000 17 H 4.551842 0.000000 18 H 2.584903 2.443280 0.000000 19 H 2.617773 4.850878 4.117365 0.000000 20 H 4.564441 4.277753 4.854439 2.429225 0.000000 21 H 6.184275 2.428485 4.667159 5.436330 3.754253 22 H 6.805990 4.163760 5.466379 6.471873 5.461233 23 H 5.129806 3.311353 4.141311 4.765762 4.091617 24 H 5.792128 2.555775 4.003972 5.868415 5.067699 25 H 8.849550 5.030986 7.187147 8.140549 6.372884 26 H 8.099033 3.816727 6.170186 7.640345 5.982817 27 H 8.853826 4.940516 7.281593 7.873099 5.821217 28 H 8.160982 5.794994 7.368689 6.836394 5.078848 29 H 8.162543 5.785867 7.504737 6.467703 4.304978 30 H 6.896681 5.302215 6.546067 5.261330 3.522007 31 H 9.367558 6.540029 8.537907 7.628939 5.266080 32 H 9.037344 5.937139 8.047393 7.420645 5.036674 33 H 8.889772 5.385573 7.619922 7.578358 5.344346 34 H 7.737854 5.970755 7.352212 6.045412 4.201795 35 H 7.176414 4.685056 6.277320 6.013279 4.331727 36 H 6.025762 4.703220 5.737794 4.539134 3.076154 37 H 6.656336 5.979356 6.943207 4.298142 2.229819 38 H 6.947242 5.760227 6.963948 4.734767 2.486439 39 H 8.154940 6.703119 8.100090 5.890170 3.600401 40 H 1.079415 4.758555 2.641803 3.330465 5.179397 41 H 1.077746 5.394304 3.624027 2.226266 4.531014 42 H 1.079234 4.732036 2.600619 3.371087 5.207384 21 22 23 24 25 21 H 0.000000 22 H 4.425281 0.000000 23 H 3.974209 1.749441 0.000000 24 H 3.460681 1.747113 1.761828 0.000000 25 H 3.956338 3.040084 4.243640 3.508032 0.000000 26 H 2.766831 3.555448 4.272579 3.098412 1.751241 27 H 3.112559 4.240822 4.913945 4.285961 1.750084 28 H 4.787307 2.948314 3.521074 4.188246 3.081242 29 H 4.188974 4.185454 4.295096 4.909935 3.610307 30 H 4.401982 3.473209 3.110872 4.277262 4.271693 31 H 4.146129 7.165043 7.026430 7.026246 5.507608 32 H 3.636505 5.689291 5.825143 5.824301 3.922779 33 H 2.974500 6.207392 6.247535 5.858529 4.307646 34 H 4.168760 8.054138 7.270681 7.414688 7.306749 35 H 2.986309 7.303410 6.603644 6.383176 6.510873 36 H 3.501792 7.288583 6.233823 6.438440 7.146742 37 H 4.596170 6.838920 5.827716 6.693577 6.953688 38 H 4.328375 5.548902 4.799779 5.783451 5.692644 39 H 4.833134 6.930815 6.327881 7.044058 6.409865 40 H 6.601761 6.545652 4.932445 5.608123 8.858998 41 H 6.758991 7.389736 5.658586 6.545052 9.445278 42 H 6.465434 7.510254 5.898511 6.314344 9.384251 26 27 28 29 30 26 H 0.000000 27 H 1.755334 0.000000 28 H 4.256304 3.621533 0.000000 29 H 4.360388 3.250471 1.748570 0.000000 30 H 4.907130 4.365865 1.748677 1.758524 0.000000 31 H 5.207445 3.878114 5.581393 3.984351 5.310982 32 H 4.004323 2.466358 3.968407 2.530221 4.056498 33 H 3.668195 2.586764 5.237539 4.007837 5.241123 34 H 6.492253 5.845147 7.154799 5.660537 6.211999 35 H 5.365187 5.110611 6.983250 5.751211 6.242156 36 H 6.194037 5.965179 6.927219 5.711734 5.791844 37 H 6.724932 5.993310 5.514103 4.142443 4.081522 38 H 5.843357 4.995567 3.835688 2.525863 2.445453 39 H 6.433199 5.295985 5.014034 3.356658 3.983923 40 H 8.208260 9.073242 8.167747 8.396628 7.022551 41 H 8.794733 9.388275 8.446120 8.359795 7.035048 42 H 8.461064 9.302492 8.963207 8.890429 7.742435 31 32 33 34 35 31 H 0.000000 32 H 1.748816 0.000000 33 H 1.749721 1.758047 0.000000 34 H 3.060371 4.277981 3.649123 0.000000 35 H 3.467882 4.293233 3.141476 1.752914 0.000000 36 H 4.230230 4.918245 4.313782 1.751986 1.756797 37 H 4.050973 4.316299 4.842956 3.138421 4.116066 38 H 3.976302 3.522832 4.559055 4.281570 4.880589 39 H 2.904827 3.163669 4.082664 3.369498 4.437370 40 H 9.967928 9.468405 9.398354 8.575980 7.946564 41 H 9.580019 9.324393 9.291909 7.831477 7.503236 42 H 9.735293 9.528473 9.192303 7.896475 7.220634 36 37 38 39 40 36 H 0.000000 37 H 2.985567 0.000000 38 H 4.152351 1.761447 0.000000 39 H 3.945844 1.741012 1.744154 0.000000 40 H 6.891881 7.352854 7.422628 8.766314 0.000000 41 H 6.158729 6.487059 6.890027 8.077415 1.763451 42 H 6.147493 7.207089 7.655708 8.726170 1.774661 41 42 41 H 0.000000 42 H 1.762059 0.000000 Interatomic angles: C1-C2-N3=121.31 C2-N3-C4=119.4464 N3-C4-C5=121.6729 C2-C1-C6=120.9923 C1-C6-C7=120.3172 C6-C7-Si8=110.7268 C7-Si8-C9=110.6088 C7-Si8-C10=106.9622 C9-Si8-C10=108.4513 C7-Si8-C11=112.466 C9-Si8-C11=107.4401 C10-Si8-C11=110.8699 C6-C7-Si12=116.2702 Si8-C7-Si12=114.5572 C7-Si12-C13=108.3181 C7-Si12-C14=106.6355 C13-Si12-C14=109.234 C7-Si12-C15=114.6807 C13-Si12-C15=109.4447 C14-Si12-C15=108.3999 C2-N3-C16=119.3857 C4-N3-C16=121.1674 C2-C1-H17=118.8742 C6-C1-H17=120.1281 C1-C2-H18=122.1232 N3-C2-H18=116.5661 N3-C4-H19=116.834 C5-C4-H19=121.493 C4-C5-H20=118.2776 C6-C7-H21=107.205 Si8-C7-H21=101.6243 Si12-C7-H21=104.8971 Si8-C9-H22=108.2836 Si8-C9-H23=112.8309 H22-C9-H23=107.0393 Si8-C9-H24=113.1998 H22-C9-H24=106.8549 H23-C9-H24=108.288 Si8-C10-H25=109.58 Si8-C10-H26=111.5188 H25-C10-H26=107.1191 Si8-C10-H27=113.3375 H25-C10-H27=107.2683 H26-C10-H27=107.7429 Si8-C11-H28=108.5832 Si8-C11-H29=113.6504 H28-C11-H29=107.0807 Si8-C11-H30=112.1886 H28-C11-H30=106.9443 H29-C11-H30=108.065 Si12-C13-H31=108.9284 Si12-C13-H32=113.4076 H31-C13-H32=107.0519 Si12-C13-H33=112.1372 H31-C13-H33=107.0518 H32-C13-H33=107.9552 Si12-C14-H34=110.5637 Si12-C14-H35=111.448 H34-C14-H35=107.3191 Si12-C14-H36=112.3906 H34-C14-H36=107.2159 H35-C14-H36=107.6642 Si12-C15-H37=111.7729 Si12-C15-H38=114.9222 H37-C15-H38=108.4262 Si12-C15-H39=108.2818 H37-C15-H39=106.1904 H38-C15-H39=106.7765 N3-C16-H40=109.0935 N3-C16-H41=108.846 H40-C16-H41=109.668 N3-C16-H42=109.0555 H40-C16-H42=110.5945 H41-C16-H42=109.5534 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.773617 0.594738 -1.192122 2 6 0 -3.112442 0.536865 -0.969482 3 7 0 -3.623978 -0.190905 0.046125 4 6 0 -2.795083 -0.866956 0.855941 5 6 0 -1.441370 -0.845918 0.675962 6 6 0 -0.870987 -0.119665 -0.378599 7 6 0 0.604965 0.008256 -0.594434 8 14 0 1.271971 1.704744 0.144008 9 6 0 -0.117237 2.976728 0.244947 10 6 0 2.578776 2.344333 -1.045493 11 6 0 1.980782 1.505960 1.874044 12 14 0 1.674849 -1.541967 -0.143297 13 6 0 3.461217 -1.182199 -0.606468 14 6 0 1.034160 -2.965731 -1.199505 15 6 0 1.587586 -2.060274 1.674004 16 6 0 -5.103839 -0.224397 0.251566 17 1 0 -1.411035 1.183017 -2.007117 18 1 0 -3.813830 1.064821 -1.580241 19 1 0 -3.244147 -1.423358 1.650413 20 1 0 -0.832819 -1.394629 1.357489 21 1 0 0.763374 0.156920 -1.665636 22 1 0 0.294715 3.901337 0.645817 23 1 0 -0.921105 2.671484 0.909987 24 1 0 -0.548398 3.217509 -0.723104 25 1 0 2.958497 3.300646 -0.690429 26 1 0 2.166664 2.512104 -2.038778 27 1 0 3.429005 1.678419 -1.148463 28 1 0 2.343798 2.474577 2.213673 29 1 0 2.817206 0.816202 1.925272 30 1 0 1.230409 1.179822 2.590301 31 1 0 4.043936 -2.095652 -0.501926 32 1 0 3.928286 -0.432315 0.025607 33 1 0 3.559279 -0.857919 -1.639753 34 1 0 1.603447 -3.872474 -1.004708 35 1 0 1.127155 -2.746720 -2.261103 36 1 0 -0.011204 -3.192527 -0.999466 37 1 0 0.819090 -2.811549 1.842906 38 1 0 1.431769 -1.247672 2.373572 39 1 0 2.534091 -2.528455 1.941651 40 1 0 -5.452472 0.773247 0.471335 41 1 0 -5.325607 -0.876896 1.080180 42 1 0 -5.575207 -0.602914 -0.642460 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5646498 0.3040982 0.2395952 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1425.9995622334 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.67312560 A.U. after 12 cycles Convg = 0.4228D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000270677 -0.007908054 -0.000228244 2 6 0.000032885 0.000107285 -0.000122236 3 7 -0.000126024 -0.000154974 0.000045009 4 6 0.000082811 0.000125573 -0.000058726 5 6 0.000033819 -0.000094739 0.000263284 6 6 -0.000787359 0.009287904 -0.000016942 7 6 0.003391473 0.002855473 0.000625809 8 14 0.000211394 0.000061059 -0.000112346 9 6 0.000216430 -0.000036676 0.000104090 10 6 -0.000029172 -0.000100188 0.000037637 11 6 0.000020727 -0.000093494 0.000241857 12 14 -0.002889508 -0.004230247 -0.000209556 13 6 0.000065681 0.000041126 0.000000003 14 6 0.000003256 0.000048142 -0.000054941 15 6 0.000339436 -0.000840032 -0.000545896 16 6 0.000109936 0.000035755 -0.000016256 17 1 -0.000021772 -0.000009160 -0.000046091 18 1 0.000008401 -0.000030335 -0.000036182 19 1 0.000005040 0.000006289 0.000016397 20 1 0.000014971 0.000084387 -0.000084551 21 1 -0.000078989 0.000006739 -0.000131638 22 1 0.000013622 0.000013651 -0.000082169 23 1 -0.000161654 0.000041112 -0.000006709 24 1 0.000072213 0.000046656 -0.000067300 25 1 -0.000009277 0.000006845 0.000031503 26 1 0.000017810 -0.000017311 -0.000019284 27 1 0.000024991 -0.000016643 -0.000042421 28 1 0.000049326 -0.000002700 -0.000004998 29 1 0.000073754 -0.000153247 0.000034321 30 1 0.000076942 -0.000062453 0.000071045 31 1 -0.000001923 -0.000001270 -0.000026403 32 1 -0.000006729 -0.000004480 0.000025455 33 1 -0.000017155 0.000011488 -0.000002568 34 1 -0.000003011 -0.000036521 -0.000016793 35 1 0.000017692 0.000019009 -0.000002112 36 1 0.000032750 0.000056425 -0.000008261 37 1 -0.000054779 0.000013186 0.000122203 38 1 -0.000195860 0.000763099 -0.000013607 39 1 -0.000212324 0.000158342 0.000326524 40 1 -0.000036414 -0.000043857 0.000014950 41 1 0.000017308 0.000029803 -0.000025390 42 1 -0.000030043 0.000017037 0.000021533 ------------------------------------------------------------------- Cartesian Forces: Max 0.009287904 RMS 0.001254757 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000018( 1) 3 N 2 0.000153( 2) 1 0.000562( 42) 4 C 3 0.000053( 3) 2 0.000497( 43) 1 0.000385( 82) 0 5 C 4 -0.000176( 4) 3 0.000006( 44) 2 -0.000036( 83) 0 6 C 1 -0.000078( 5) 2 0.000388( 45) 3 0.000547( 84) 0 7 C 6 -0.000350( 6) 1 0.000074( 46) 2 0.000413( 85) 0 8 Si 7 -0.000452( 7) 6 0.000571( 47) 1 0.003329( 86) 0 9 C 8 -0.000071( 8) 7 0.000566( 48) 6 0.000063( 87) 0 10 C 8 0.000000( 9) 7 -0.000409( 49) 6 -0.000065( 88) 0 11 C 8 -0.000043( 10) 7 -0.001943( 50) 6 -0.000785( 89) 0 12 Si 7 -0.000168( 11) 6 0.001213( 51) 1 0.015232( 90) 0 13 C 12 0.000000( 12) 7 -0.000041( 52) 6 0.000260( 91) 0 14 C 12 -0.000108( 13) 7 0.000156( 53) 6 -0.000048( 92) 0 15 C 12 -0.000102( 14) 7 -0.000742( 54) 6 -0.000858( 93) 0 16 C 3 -0.000007( 15) 2 0.000226( 55) 1 -0.000058( 94) 0 17 H 1 0.000041( 16) 2 0.000060( 56) 3 -0.000016( 95) 0 18 H 2 -0.000027( 17) 1 -0.000053( 57) 6 0.000052( 96) 0 19 H 4 0.000013( 18) 3 -0.000022( 58) 2 -0.000011( 97) 0 20 H 5 0.000052( 19) 4 0.000138( 59) 3 -0.000150( 98) 0 21 H 7 0.000103( 20) 6 0.000221( 60) 1 0.000079( 99) 0 22 H 9 0.000039( 21) 8 -0.000151( 61) 7 0.000029( 100) 0 23 H 9 -0.000088( 22) 8 0.000286( 62) 7 -0.000052( 101) 0 24 H 9 -0.000098( 23) 8 -0.000043( 63) 7 -0.000081( 102) 0 25 H 10 -0.000002( 24) 8 -0.000043( 64) 7 -0.000051( 103) 0 26 H 10 -0.000012( 25) 8 0.000023( 65) 7 -0.000052( 104) 0 27 H 10 0.000051( 26) 8 0.000000( 66) 7 -0.000019( 105) 0 28 H 11 -0.000013( 27) 8 0.000098( 67) 7 -0.000007( 106) 0 29 H 11 0.000080( 28) 8 -0.000120( 68) 7 -0.000267( 107) 0 30 H 11 0.000095( 29) 8 -0.000039( 69) 7 0.000141( 108) 0 31 H 13 0.000012( 30) 12 0.000049( 70) 7 0.000002( 109) 0 32 H 13 -0.000014( 31) 12 -0.000042( 71) 7 -0.000019( 110) 0 33 H 13 0.000012( 32) 12 0.000003( 72) 7 0.000032( 111) 0 34 H 14 0.000024( 33) 12 0.000048( 73) 7 -0.000042( 112) 0 35 H 14 -0.000023( 34) 12 -0.000024( 74) 7 0.000007( 113) 0 36 H 14 -0.000011( 35) 12 -0.000119( 75) 7 -0.000056( 114) 0 37 H 15 0.000062( 36) 12 -0.000092( 76) 7 -0.000212( 115) 0 38 H 15 0.000736( 37) 12 -0.000492( 77) 7 -0.000268( 116) 0 39 H 15 -0.000407( 38) 12 0.000133( 78) 7 0.000165( 117) 0 40 H 16 -0.000016( 39) 3 0.000046( 79) 2 0.000101( 118) 0 41 H 16 0.000006( 40) 3 -0.000060( 80) 2 0.000058( 119) 0 42 H 16 0.000008( 41) 3 0.000043( 81) 2 -0.000065( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.015231961 RMS 0.001456532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 5 out of a maximum of 130 on scan point 10 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 2 3 4 5 Trust test= 2.11D+00 RLast= 2.95D-01 DXMaxT set to 2.83D-01 Eigenvalues --- -0.00175 0.00195 0.00237 0.00484 0.00585 Eigenvalues --- 0.00749 0.01116 0.02317 0.03592 0.04095 Eigenvalues --- 0.05129 0.06980 0.07626 0.07724 0.07812 Eigenvalues --- 0.07984 0.08061 0.08183 0.08271 0.08330 Eigenvalues --- 0.08440 0.08795 0.09214 0.09298 0.09640 Eigenvalues --- 0.09938 0.10628 0.13112 0.13229 0.15929 Eigenvalues --- 0.16868 0.17678 0.17823 0.18320 0.18630 Eigenvalues --- 0.18710 0.19350 0.19614 0.19888 0.20069 Eigenvalues --- 0.20559 0.20924 0.21318 0.21799 0.22249 Eigenvalues --- 0.23095 0.24340 0.26515 0.27885 0.28295 Eigenvalues --- 0.29941 0.30125 0.30239 0.30652 0.31128 Eigenvalues --- 0.31481 0.31667 0.31747 0.32339 0.32483 Eigenvalues --- 0.32700 0.33021 0.33140 0.33624 0.33769 Eigenvalues --- 0.33802 0.34126 0.34218 0.34616 0.35099 Eigenvalues --- 0.35138 0.35839 0.36175 0.36403 0.37625 Eigenvalues --- 0.37944 0.38336 0.38358 0.38383 0.38406 Eigenvalues --- 0.38445 0.38502 0.38524 0.38570 0.38587 Eigenvalues --- 0.38617 0.38758 0.38987 0.39200 0.39289 Eigenvalues --- 0.39458 0.39556 0.39876 0.40117 0.40597 Eigenvalues --- 0.40772 0.41156 0.41245 0.41315 0.41613 Eigenvalues --- 0.41737 0.43943 0.44756 0.46599 0.47271 Eigenvalues --- 0.49145 0.49951 0.50688 0.51853 0.56249 Eigenvalues --- 0.58297 0.60641 0.61868 0.76048 0.84125 Eigenvalues --- 0.96173 2.12056 3.47168 24.160301000.00000 RFO step: Lambda=-1.81912584D-03. Quartic linear search produced a step of 0.16935. Maximum step size ( 0.283) exceeded in Quadratic search. -- Step size scaled by 0.054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.56709 0.00002 -0.00004 -0.00005 -0.00009 2.56700 r2 2.55132 0.00015 0.00007 -0.00016 -0.00009 2.55124 r3 2.53527 0.00005 -0.00003 0.00027 0.00024 2.53551 r4 2.58096 -0.00018 0.00002 -0.00030 -0.00028 2.58069 r5 2.66373 -0.00008 0.00002 0.00006 0.00009 2.66382 r6 2.82916 -0.00035 0.00005 -0.00163 -0.00159 2.82757 r7 3.71669 -0.00045 -0.00036 0.00055 0.00019 3.71689 r8 3.56454 -0.00007 0.00006 0.00039 0.00045 3.56499 r9 3.55134 0.00000 0.00009 -0.00042 -0.00033 3.55101 r10 3.55296 -0.00004 -0.00008 0.00055 0.00046 3.55343 r11 3.66011 -0.00017 -0.00004 -0.00006 -0.00010 3.66001 r12 3.55302 0.00000 0.00005 0.00018 0.00023 3.55326 r13 3.56210 -0.00011 0.00007 -0.00002 0.00005 3.56215 r14 3.57495 -0.00010 -0.00009 -0.00183 -0.00193 3.57302 r15 2.82406 -0.00001 0.00000 0.00006 0.00006 2.82412 r16 2.01923 0.00004 0.00002 0.00026 0.00029 2.01951 r17 2.02096 -0.00003 0.00002 -0.00011 -0.00009 2.02087 r18 2.01982 0.00001 -0.00002 0.00003 0.00001 2.01983 r19 2.01404 0.00005 0.00014 0.00000 0.00013 2.01418 r20 2.06549 0.00010 -0.00021 -0.00089 -0.00110 2.06438 r21 2.05738 0.00004 -0.00002 -0.00011 -0.00013 2.05725 r22 2.05421 -0.00009 -0.00002 0.00006 0.00004 2.05425 r23 2.05364 -0.00010 0.00004 -0.00025 -0.00021 2.05343 r24 2.05693 0.00000 -0.00002 0.00009 0.00007 2.05700 r25 2.05676 -0.00001 0.00000 -0.00005 -0.00006 2.05671 r26 2.05010 0.00005 0.00004 -0.00019 -0.00015 2.04995 r27 2.05741 -0.00001 -0.00003 -0.00023 -0.00026 2.05716 r28 2.05102 0.00008 -0.00001 0.00067 0.00066 2.05169 r29 2.05490 0.00010 -0.00002 -0.00071 -0.00073 2.05417 r30 2.05702 0.00001 -0.00002 -0.00004 -0.00005 2.05696 r31 2.05277 -0.00001 -0.00001 0.00003 0.00002 2.05279 r32 2.05490 0.00001 0.00003 -0.00016 -0.00013 2.05477 r33 2.05643 0.00002 -0.00002 -0.00018 -0.00020 2.05623 r34 2.05590 -0.00002 0.00000 -0.00001 -0.00001 2.05589 r35 2.05645 -0.00001 0.00002 0.00028 0.00030 2.05675 r36 2.05584 0.00006 0.00003 -0.00033 -0.00031 2.05553 r37 2.04754 0.00074 0.00028 0.00195 0.00223 2.04977 r38 2.05859 -0.00041 -0.00033 -0.00107 -0.00139 2.05719 r39 2.03980 -0.00002 0.00006 -0.00041 -0.00035 2.03945 r40 2.03664 0.00001 -0.00002 0.00005 0.00004 2.03668 r41 2.03946 0.00001 -0.00005 0.00029 0.00025 2.03970 a1 2.11726 0.00056 0.00007 0.00030 0.00037 2.11763 a2 2.08473 0.00050 0.00005 -0.00020 -0.00016 2.08457 a3 2.12359 0.00001 -0.00009 -0.00020 -0.00029 2.12330 a4 2.11171 0.00039 -0.00013 0.00016 0.00002 2.11174 a5 2.09993 0.00007 0.00025 0.00080 0.00105 2.10099 a6 1.93255 0.00057 -0.00107 -0.00775 -0.00881 1.92373 a7 1.93049 0.00057 -0.00085 -0.00525 -0.00610 1.92439 a8 1.86684 -0.00041 -0.00005 0.00567 0.00562 1.87246 a9 1.96290 -0.00194 -0.00035 -0.00579 -0.00614 1.95676 a10 2.02930 0.00121 -0.00018 0.00487 0.00468 2.03398 a11 1.89051 -0.00004 -0.00011 0.00170 0.00158 1.89209 a12 1.86114 0.00016 -0.00022 -0.00351 -0.00374 1.85740 a13 2.00156 -0.00074 -0.00040 0.00434 0.00393 2.00549 a14 2.08367 0.00023 -0.00032 0.00111 0.00079 2.08446 a15 2.07475 0.00006 0.00002 -0.00048 -0.00046 2.07429 a16 2.13145 -0.00005 0.00001 -0.00047 -0.00046 2.13099 a17 2.03914 -0.00002 0.00005 0.00003 0.00009 2.03923 a18 2.06433 0.00014 0.00012 0.00044 0.00056 2.06490 a19 1.87108 0.00022 0.00033 0.00562 0.00594 1.87702 a20 1.88991 -0.00015 0.00039 0.00150 0.00189 1.89179 a21 1.96927 0.00029 0.00025 -0.00093 -0.00068 1.96859 a22 1.97571 -0.00004 -0.00059 -0.00041 -0.00099 1.97471 a23 1.91253 -0.00004 0.00014 -0.00195 -0.00181 1.91072 a24 1.94637 0.00002 0.00002 0.00089 0.00091 1.94728 a25 1.97811 0.00000 -0.00009 0.00078 0.00069 1.97880 a26 1.89513 0.00010 0.00037 0.00119 0.00156 1.89669 a27 1.98357 -0.00012 -0.00057 -0.00487 -0.00544 1.97813 a28 1.95806 -0.00004 0.00024 0.00434 0.00458 1.96264 a29 1.90116 0.00005 0.00021 -0.00046 -0.00025 1.90091 a30 1.97934 -0.00004 -0.00037 -0.00125 -0.00162 1.97772 a31 1.95716 0.00000 0.00017 0.00155 0.00172 1.95889 a32 1.92970 0.00005 0.00005 0.00339 0.00343 1.93314 a33 1.94513 -0.00002 0.00012 -0.00212 -0.00200 1.94313 a34 1.96159 -0.00012 -0.00013 -0.00180 -0.00193 1.95965 a35 1.95081 -0.00009 -0.00066 0.00163 0.00096 1.95177 a36 2.00577 -0.00049 0.00074 0.00123 0.00197 2.00775 a37 1.88987 0.00013 -0.00009 -0.00323 -0.00332 1.88655 a38 1.90404 0.00005 0.00003 -0.00077 -0.00074 1.90330 a39 1.89972 -0.00006 0.00000 0.00018 0.00019 1.89991 a40 1.90338 0.00004 -0.00003 0.00075 0.00072 1.90410 d1 0.00460 0.00038 0.00015 0.00092 0.00107 0.00567 d2 -0.00695 -0.00004 -0.00008 -0.00127 -0.00135 -0.00830 d3 0.01492 0.00055 -0.00002 0.00141 0.00139 0.01630 d4 3.19469 0.00041 -0.00072 0.00255 0.00183 3.19652 d6 5.86710 0.00006 -0.00186 -0.00831 -0.01016 5.85694 d7 3.80904 -0.00006 -0.00152 -0.00925 -0.01078 3.79826 d8 1.68062 -0.00079 -0.00170 -0.01116 -0.01286 1.66776 d10 3.07563 0.00026 -0.00091 0.00668 0.00577 3.08140 d11 1.02561 -0.00005 -0.00108 0.00482 0.00373 1.02935 d12 5.21456 -0.00086 -0.00165 0.00413 0.00248 5.21704 d13 3.14181 -0.00006 -0.00156 0.01238 0.01082 3.15262 d14 3.14184 -0.00002 0.00007 0.00250 0.00257 3.14441 d15 3.15066 0.00005 -0.00005 0.00015 0.00010 3.15076 d16 3.13398 -0.00001 0.00007 -0.00154 -0.00147 3.13251 d17 3.13073 -0.00015 0.00029 -0.00300 -0.00271 3.12803 d18 5.70607 0.00008 0.00317 0.01655 0.01973 5.72580 d19 3.15337 0.00003 -0.00016 0.01717 0.01701 3.17038 d20 1.08882 -0.00005 -0.00060 0.01483 0.01423 1.10305 d21 5.21782 -0.00008 -0.00021 0.01701 0.01680 5.23461 d22 3.11393 -0.00005 -0.00334 -0.02341 -0.02675 3.08718 d23 1.04694 -0.00005 -0.00342 -0.02254 -0.02596 1.02099 d24 5.20440 -0.00002 -0.00326 -0.02462 -0.02788 5.17652 d25 3.12612 -0.00001 0.00268 0.07173 0.07441 3.20053 d26 1.04836 -0.00027 0.00299 0.07481 0.07780 1.12616 d27 5.18529 0.00014 0.00329 0.07588 0.07917 5.26446 d28 3.29253 0.00000 -0.00131 0.03182 0.03051 3.32304 d29 1.21393 -0.00002 -0.00110 0.03329 0.03219 1.24612 d30 5.35735 0.00003 -0.00087 0.03248 0.03161 5.38896 d31 3.12896 -0.00004 -0.00549 0.02837 0.02288 3.15184 d32 1.04723 0.00001 -0.00565 0.02684 0.02118 1.06841 d33 5.21925 -0.00006 -0.00566 0.03107 0.02542 5.24467 d34 1.62272 -0.00021 0.01559 -0.05596 -0.04037 1.58235 d35 -0.54356 -0.00027 0.01623 -0.05860 -0.04238 -0.58593 d36 3.65823 0.00016 0.01566 -0.05830 -0.04264 3.61559 d37 -1.08674 0.00010 -0.02256 0.12068 0.09813 -0.98861 d38 3.10840 0.00006 -0.02303 0.12368 0.10064 3.20905 d39 1.02317 -0.00007 -0.02232 0.11999 0.09767 1.12084 d5 7.62666 0.00333 0.00381 0.02540 0.02922 7.65587 d9 3.66519 0.01523 0.00000 0.00000 0.00000 3.66519 Item Value Threshold Converged? Maximum Force 0.003329 0.002500 NO RMS Force 0.000435 0.001667 YES Maximum Displacement 0.100645 0.010000 NO RMS Displacement 0.022757 0.006667 NO Predicted change in Energy=-1.760872D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.358397( 1) 3 3 N 2 1.350056( 2) 1 121.331( 42) 4 4 C 3 1.341734( 3) 2 119.437( 43) 1 0.325( 82) 0 5 5 C 4 1.365640( 4) 3 121.656( 44) 2 -0.475( 83) 0 6 6 C 1 1.409631( 5) 2 120.994( 45) 3 0.934( 84) 0 7 7 C 6 1.496286( 6) 1 120.378( 46) 2 183.147( 85) 0 8 8 Si 7 1.966893( 7) 6 110.222( 47) 1 438.649( 86) 0 9 9 C 8 1.886514( 8) 7 110.259( 48) 6 335.578( 87) 0 10 10 C 8 1.879115( 9) 7 107.284( 49) 6 217.624( 88) 0 11 11 C 8 1.880392( 10) 7 112.114( 50) 6 95.556( 89) 0 12 12 Si 7 1.936793( 11) 6 116.539( 51) 1 210.000( 90) 0 13 13 C 12 1.880302( 12) 7 108.409( 52) 6 176.551( 91) 0 14 14 C 12 1.885009( 13) 7 106.421( 53) 6 58.977( 92) 0 15 15 C 12 1.890762( 14) 7 114.906( 54) 6 298.914( 93) 0 16 16 C 3 1.494462( 15) 2 119.431( 55) 1 180.632( 94) 0 17 17 H 1 1.068681( 16) 2 118.848( 56) 3 180.161( 95) 0 18 18 H 2 1.069398( 17) 1 122.097( 57) 6 180.525( 96) 0 19 19 H 4 1.068849( 18) 3 116.839( 58) 2 179.480( 97) 0 20 20 H 5 1.065856( 19) 4 118.310( 59) 3 179.223( 98) 0 21 21 H 7 1.092423( 20) 6 107.546( 60) 1 328.064( 99) 0 22 22 H 9 1.088649( 21) 8 108.392( 61) 7 181.650(100) 0 23 23 H 9 1.087063( 22) 8 112.792( 62) 7 63.200(101) 0 24 24 H 9 1.086627( 23) 8 113.143( 63) 7 299.921(102) 0 25 25 H 10 1.088519( 24) 8 109.476( 64) 7 176.882(103) 0 26 26 H 10 1.088364( 25) 8 111.571( 65) 7 58.498(104) 0 27 27 H 10 1.084788( 26) 8 113.377( 66) 7 296.593(105) 0 28 28 H 11 1.088601( 27) 8 108.673( 67) 7 183.377(106) 0 29 29 H 11 1.085706( 28) 8 113.339( 68) 7 64.524(107) 0 30 30 H 11 1.087019( 29) 8 112.451( 69) 7 301.631(108) 0 31 31 H 13 1.088497( 30) 12 108.914( 70) 7 190.396(109) 0 32 32 H 13 1.086287( 31) 12 113.315( 71) 7 71.398(110) 0 33 33 H 13 1.087339( 32) 12 112.236( 72) 7 308.765(111) 0 34 34 H 14 1.088112( 33) 12 110.760( 73) 7 180.587(112) 0 35 35 H 14 1.087929( 34) 12 111.333( 74) 7 61.215(113) 0 36 36 H 14 1.088387( 35) 12 112.280( 75) 7 300.497(114) 0 37 37 H 15 1.087740( 36) 12 111.828( 76) 7 90.662(115) 0 38 38 H 15 1.084692( 37) 12 115.035( 77) 7 -33.571(116) 0 39 39 H 15 1.088620( 38) 12 108.092( 78) 7 207.158(117) 0 40 40 H 16 1.079232( 39) 3 109.051( 79) 2 -56.643(118) 0 41 41 H 16 1.077765( 40) 3 108.857( 80) 2 183.865(119) 0 42 42 H 16 1.079364( 41) 3 109.097( 81) 2 64.220(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.358397 3 7 0 1.153186 0.000000 2.060404 4 6 0 2.324045 0.006622 1.405197 5 6 0 2.381858 0.003752 0.040785 6 6 0 1.208208 -0.019701 -0.725882 7 6 0 1.194278 0.051400 -2.220413 8 14 0 0.905679 1.905464 -2.810181 9 6 0 0.015626 2.887063 -1.467347 10 6 0 -0.195957 1.842440 -4.331201 11 6 0 2.522665 2.788352 -3.186663 12 14 0 2.646655 -0.838125 -3.142644 13 6 0 2.348708 -0.698150 -4.993906 14 6 0 2.571240 -2.651057 -2.631911 15 6 0 4.370626 -0.173831 -2.740625 16 6 0 1.103669 -0.014356 3.553976 17 1 0 -0.936057 0.002636 -0.515625 18 1 0 -0.905921 0.006466 1.926619 19 1 0 3.210854 0.015008 2.001804 20 1 0 3.340593 0.022076 -0.424555 21 1 0 0.283641 -0.443829 -2.565197 22 1 0 -0.154328 3.897241 -1.835875 23 1 0 0.597489 2.973411 -0.553188 24 1 0 -0.958114 2.477202 -1.213173 25 1 0 -0.424447 2.855910 -4.656078 26 1 0 -1.144425 1.352927 -4.118315 27 1 0 0.259778 1.330138 -5.171807 28 1 0 2.302728 3.821921 -3.448226 29 1 0 3.063696 2.356816 -4.023216 30 1 0 3.191457 2.812885 -2.330086 31 1 0 3.051182 -1.346596 -5.514361 32 1 0 2.498196 0.306653 -5.378673 33 1 0 1.348903 -1.019924 -5.275253 34 1 0 3.369521 -3.218759 -3.105673 35 1 0 1.628912 -3.106870 -2.928293 36 1 0 2.676019 -2.781489 -1.556460 37 1 0 4.821629 -0.700355 -1.902444 38 1 0 4.417081 0.891335 -2.541076 39 1 0 5.014031 -0.362349 -3.598288 40 1 0 0.526515 0.831237 3.895455 41 1 0 2.108759 0.056556 3.936525 42 1 0 0.653881 -0.938541 3.883520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358397 0.000000 3 N 2.361165 1.350056 0.000000 4 C 2.715844 2.324526 1.341734 0.000000 5 C 2.382210 2.722015 2.364003 1.365640 0.000000 6 C 1.409631 2.409227 2.786898 2.405677 1.402063 7 C 2.521740 3.773171 4.281322 3.797819 2.554532 8 Si 3.513995 4.672054 5.235900 4.835988 3.731437 9 C 3.238593 4.039827 4.698319 4.677312 4.023307 10 C 4.710869 5.983687 6.787296 6.528928 5.398163 11 C 4.928850 5.898840 6.097712 5.372397 4.265002 12 Si 4.193262 5.288347 5.477647 4.636868 3.303498 13 C 5.562638 6.808494 7.188878 6.437844 5.083491 14 C 4.535012 5.437090 5.572863 4.839691 3.771894 15 C 5.161745 5.994545 5.782043 4.626975 3.423883 16 C 3.721429 2.457409 1.494462 2.471236 3.738530 17 H 1.068681 2.094795 3.316755 3.783892 3.364246 18 H 2.128989 1.069398 2.063459 3.271783 3.790234 19 H 3.783785 3.274718 2.058557 1.068849 2.129074 20 H 3.367535 3.786683 3.310628 2.093227 1.065856 21 H 2.618716 3.958792 4.727502 4.486668 3.375498 22 H 4.310770 5.041396 5.663838 5.637712 5.011322 23 H 3.082886 3.585014 3.997603 3.951975 3.515061 24 H 2.919983 3.696956 4.616321 4.871570 4.341173 25 H 5.478635 6.671603 7.467013 7.239593 6.170144 26 H 4.483374 5.756258 6.729487 6.659731 5.617211 27 H 5.346432 6.669357 7.407585 7.019251 5.782183 28 H 5.639140 6.558450 6.802465 6.173547 5.172802 29 H 5.579165 6.625902 6.798166 5.961389 4.745305 30 H 4.850466 5.630509 5.598506 4.751827 3.764002 31 H 6.444471 7.639230 7.924189 7.088033 5.755961 32 H 5.938446 7.191880 7.565907 6.792735 5.429163 33 H 5.539682 6.845809 7.408806 6.828844 5.511367 34 H 5.599936 6.453062 6.477723 5.643054 4.610884 35 H 4.569562 5.539107 5.896274 5.381095 4.365584 36 H 4.161769 4.836750 4.810135 4.082752 3.224172 37 H 5.230478 5.862737 5.445377 4.204549 3.197559 38 H 5.173214 5.959108 5.711489 4.553744 3.405281 39 H 6.182190 7.059783 6.859899 5.692717 4.506131 40 H 4.017803 2.721183 2.109759 3.180014 4.357237 41 H 4.466127 3.331187 2.106217 2.540956 3.905657 42 H 4.048474 2.772122 2.110430 3.134464 4.317457 6 7 8 9 10 6 C 0.000000 7 C 1.496286 0.000000 8 Si 2.853434 1.966893 0.000000 9 C 3.228204 3.161853 1.886514 0.000000 10 C 4.293900 3.097742 1.879115 3.055759 0.000000 11 C 3.958333 3.192045 1.880392 3.041552 3.097679 12 Si 2.929111 1.936793 3.266314 4.858597 4.083936 13 C 4.469571 3.096256 3.691855 5.543793 3.656377 14 C 3.523470 3.060822 4.854664 6.209521 5.544049 15 C 3.752843 3.226537 4.041555 5.473238 5.239176 16 C 4.281138 5.775474 6.650369 5.900487 8.204434 17 H 2.154665 2.728920 3.503959 3.182985 4.300145 18 H 3.392048 4.648734 5.415290 4.545997 6.560119 19 H 3.384089 4.679211 5.660641 5.522063 7.419758 20 H 2.153975 2.798684 3.894505 4.511205 5.575194 21 H 2.101854 1.092423 2.442565 3.517378 2.928448 22 H 4.293137 4.093543 2.457654 1.088649 3.232737 23 H 3.059660 3.416715 2.515852 1.087063 4.022690 24 H 3.341396 3.395856 2.520127 1.086627 3.271988 25 H 5.136258 4.051914 2.465749 3.219106 1.088519 26 H 4.350586 3.281088 2.493880 3.275199 1.088364 27 H 4.742134 3.349506 2.515048 4.025749 1.084788 28 H 4.833963 4.117404 2.455943 3.166809 3.307781 29 H 4.468006 3.472717 2.516388 4.013023 3.314328 30 H 3.811862 3.409773 2.505731 3.291766 4.052258 31 H 5.299692 4.031449 4.742538 6.596726 4.702524 32 H 4.839323 3.426363 3.418985 5.302843 3.273271 33 H 4.660152 3.240940 3.851093 5.616255 3.386880 34 H 4.535268 4.026079 5.693461 7.156381 6.311124 35 H 3.815524 3.265682 5.065621 6.376856 5.458386 36 H 3.236016 3.265218 5.164634 6.262436 6.109677 37 H 3.860621 3.718053 4.790506 6.013031 6.127058 38 H 3.797602 3.345859 3.664808 4.950619 5.038776 39 H 4.780419 4.081696 4.758429 6.331164 5.704579 40 H 4.748216 6.201443 6.801712 5.766028 8.319998 41 H 4.749194 6.224482 7.098162 6.449403 8.766777 42 H 4.732666 6.207254 7.277183 6.608660 8.714225 11 12 13 14 15 11 C 0.000000 12 Si 3.628862 0.000000 13 C 3.930913 1.880302 0.000000 14 C 5.467840 1.885009 3.072847 0.000000 15 C 3.519722 1.890762 3.072513 3.063700 0.000000 16 C 7.436729 6.921281 8.665101 6.882671 7.093691 17 H 5.182414 4.521497 5.597837 4.880768 5.756966 18 H 6.755719 6.247525 7.680023 6.319278 7.046817 19 H 5.923279 5.245141 7.084620 5.384081 4.885833 20 H 3.993812 2.934196 4.730912 3.551052 2.542348 21 H 3.980758 2.464295 3.198094 3.179531 4.099649 22 H 3.196960 5.654807 6.111952 7.137409 6.153650 23 H 3.267375 5.043032 6.022217 6.312799 5.378343 24 H 4.013389 5.263897 5.942379 6.384998 6.144636 25 H 3.293814 5.036669 4.520603 6.587722 5.986737 26 H 4.046723 4.486082 4.144340 5.661047 5.885984 27 H 3.344823 3.809993 2.917058 5.257741 5.007159 28 H 1.088601 4.682702 4.777267 6.529772 4.554442 29 H 1.085706 3.340206 3.284245 5.220827 3.123665 30 H 1.087019 3.779806 4.487040 5.507308 3.237199 31 H 4.774443 2.459111 1.088497 3.200075 3.287845 32 H 3.311244 2.516422 1.086287 4.037089 3.270498 33 H 4.499210 2.503044 1.087339 3.337957 4.033736 34 H 6.067051 2.488237 3.310734 1.088112 3.225997 35 H 5.968182 2.495787 3.253736 1.087929 4.019320 36 H 5.805532 2.508686 4.032799 1.088387 3.327735 37 H 4.370987 2.507507 3.958849 3.066205 1.087740 38 H 2.757583 2.547022 3.580643 3.995488 1.084692 39 H 4.037729 2.457324 3.027285 3.484149 1.088620 40 H 7.613890 7.537679 9.202182 7.675532 7.734657 41 H 7.640277 7.155727 8.965475 7.119650 7.053613 42 H 8.207896 7.303986 9.040957 7.004272 7.634021 16 17 18 19 20 16 C 0.000000 17 H 4.552188 0.000000 18 H 2.585958 2.442433 0.000000 19 H 2.617313 4.851234 4.117470 0.000000 20 H 4.564413 4.277664 4.853982 2.429835 0.000000 21 H 6.188794 2.426467 4.668430 5.443951 3.760901 22 H 6.777436 4.185941 5.464374 6.412796 5.405849 23 H 5.104093 3.343453 4.148789 4.702106 4.031320 24 H 5.760601 2.571096 3.995692 5.811950 5.012828 25 H 8.830547 5.054332 7.189093 8.100218 6.333398 26 H 8.110946 3.853062 6.197667 7.629832 5.960740 27 H 8.868997 4.987215 7.314275 7.867599 5.808516 28 H 8.073760 5.803173 7.330900 6.709703 4.965740 29 H 8.177897 5.817506 7.528781 6.465801 4.298610 30 H 6.853783 5.312828 6.540951 5.156914 3.382589 31 H 9.370294 6.534973 8.535668 7.640170 5.278556 32 H 9.046545 5.961188 8.065074 7.420538 5.033280 33 H 8.889690 5.377800 7.616079 7.582447 5.346201 34 H 7.730020 5.968563 7.348840 6.047210 4.206215 35 H 7.201343 4.697773 6.299874 6.046033 4.357621 36 H 6.020454 4.677797 5.721436 4.557158 3.095617 37 H 6.638248 5.963926 6.925760 4.283631 2.213488 38 H 6.996330 5.792091 7.005544 4.781285 2.528656 39 H 8.158855 6.711153 8.105952 5.895327 3.608429 40 H 1.079232 4.720521 2.570688 3.384940 5.218837 41 H 1.077765 5.394019 3.623607 2.226990 4.531845 42 H 1.079364 4.771393 2.674973 3.314848 5.167273 21 22 23 24 25 21 H 0.000000 22 H 4.423643 0.000000 23 H 3.977966 1.750422 0.000000 24 H 3.449978 1.746522 1.761165 0.000000 25 H 3.970069 3.018424 4.229878 3.504542 0.000000 26 H 2.771260 3.558561 4.286066 3.120666 1.751146 27 H 3.153084 4.229650 4.913862 4.297651 1.749891 28 H 4.801362 2.939809 3.465409 4.175742 3.135214 29 H 4.206915 4.184859 4.301564 4.907727 3.580048 30 H 4.372283 3.551668 3.148301 4.310349 4.299634 31 H 4.143892 7.162708 7.021133 7.013994 5.520661 32 H 3.658295 5.699090 5.831774 5.831702 3.944958 33 H 2.968345 6.186076 6.229706 5.835470 4.306998 34 H 4.185094 8.041601 7.248608 7.399592 7.327998 35 H 3.005559 7.309644 6.608690 6.388756 6.538828 36 H 3.493662 7.259088 6.200460 6.401453 7.141483 37 H 4.593298 6.775136 5.758507 6.631545 6.910198 38 H 4.343797 5.516389 4.782888 5.759428 5.636770 39 H 4.842572 6.925470 6.317101 7.029818 6.407273 40 H 6.589751 6.535448 4.938054 5.568789 8.839251 41 H 6.771546 7.293354 5.563227 6.464102 9.385432 42 H 6.478253 7.533224 5.915312 6.343666 9.406667 26 27 28 29 30 26 H 0.000000 27 H 1.755605 0.000000 28 H 4.292763 3.654225 0.000000 29 H 4.327252 3.199263 1.748204 0.000000 30 H 4.912139 4.343807 1.748780 1.758127 0.000000 31 H 5.180684 3.882549 5.616286 3.992360 5.240284 32 H 3.993980 2.469987 4.015214 2.521948 4.006956 33 H 3.631199 2.592236 5.262250 3.988795 5.172953 34 H 6.503958 5.884886 7.129275 5.658839 6.083912 35 H 5.384919 5.157027 6.980867 5.754071 6.151659 36 H 6.184843 5.984516 6.879182 5.712911 5.671084 37 H 6.687290 5.968427 5.402341 4.115130 3.896562 38 H 5.799232 4.939277 3.725821 2.485161 2.288892 39 H 6.413983 5.286151 4.988166 3.373164 3.874562 40 H 8.202726 9.084894 8.125810 8.453995 7.055934 41 H 8.783179 9.380962 8.291571 8.340298 6.931089 42 H 8.515521 9.343509 8.895796 8.898486 7.689043 31 32 33 34 35 31 H 0.000000 32 H 1.748553 0.000000 33 H 1.749755 1.758231 0.000000 34 H 3.067265 4.284188 3.691186 0.000000 35 H 3.436446 4.290939 3.153089 1.753197 0.000000 36 H 4.226659 4.917067 4.323629 1.752772 1.756198 37 H 4.074072 4.300764 4.851576 3.146226 4.127605 38 H 3.964145 3.475043 4.532367 4.278905 4.889731 39 H 2.914250 3.153848 4.083843 3.332590 4.409117 40 H 9.983063 9.495903 9.391752 8.573269 7.955344 41 H 9.600846 9.326688 9.305538 7.868275 7.573852 42 H 9.707406 9.525766 9.185466 7.837277 7.214785 36 37 38 39 40 36 H 0.000000 37 H 3.009064 0.000000 38 H 4.182152 1.762097 0.000000 39 H 3.935428 1.739872 1.745214 0.000000 40 H 6.884441 7.376274 7.521240 8.815817 0.000000 41 H 6.208797 6.482757 6.927086 8.086377 1.762190 42 H 6.089243 7.134720 7.667173 8.678730 1.774395 41 42 41 H 0.000000 42 H 1.763433 0.000000 Interatomic angles: C1-C2-N3=121.3311 C2-N3-C4=119.4373 N3-C4-C5=121.6562 C2-C1-C6=120.9937 C1-C6-C7=120.3776 C6-C7-Si8=110.2218 C7-Si8-C9=110.2593 C7-Si8-C10=107.2842 C9-Si8-C10=108.4828 C7-Si8-C11=112.1139 C9-Si8-C11=107.6931 C10-Si8-C11=110.9662 C6-C7-Si12=116.5386 Si8-C7-Si12=113.5897 C7-Si12-C13=108.4088 C7-Si12-C14=106.4215 C13-Si12-C14=109.3913 C7-Si12-C15=114.9061 C13-Si12-C15=109.127 C14-Si12-C15=108.4678 C2-N3-C16=119.4308 C4-N3-C16=121.1311 C2-C1-H17=118.848 C6-C1-H17=120.1538 C1-C2-H18=122.0965 N3-C2-H18=116.5711 N3-C4-H19=116.8391 C5-C4-H19=121.5046 C4-C5-H20=118.3098 C6-C7-H21=107.5455 Si8-C7-H21=102.1445 Si12-C7-H21=105.4628 Si8-C9-H22=108.3918 Si8-C9-H23=112.7919 H22-C9-H23=107.1294 Si8-C9-H24=113.1428 H22-C9-H24=106.8152 H23-C9-H24=108.2346 Si8-C10-H25=109.4762 Si8-C10-H26=111.5711 H25-C10-H26=107.1102 Si8-C10-H27=113.377 H25-C10-H27=107.254 H26-C10-H27=107.7748 Si8-C11-H28=108.6726 Si8-C11-H29=113.3386 H28-C11-H29=107.0329 Si8-C11-H30=112.4511 H28-C11-H30=106.9904 H29-C11-H30=108.0319 Si12-C13-H31=108.9139 Si12-C13-H32=113.315 H31-C13-H32=107.0298 Si12-C13-H33=112.236 H31-C13-H33=107.0615 H32-C13-H33=107.9759 Si12-C14-H34=110.7605 Si12-C14-H35=111.3334 H34-C14-H35=107.3524 Si12-C14-H36=112.2798 H34-C14-H36=107.2818 H35-C14-H36=107.5997 Si12-C15-H37=111.8282 Si12-C15-H38=115.0353 H37-C15-H38=108.4104 Si12-C15-H39=108.0915 H37-C15-H39=106.1535 H38-C15-H39=106.8388 N3-C16-H40=109.0513 N3-C16-H41=108.8568 H40-C16-H41=109.5641 N3-C16-H42=109.0967 H40-C16-H42=110.5737 H41-C16-H42=109.6688 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.782214 0.570667 -1.213103 2 6 0 -3.119346 0.510328 -0.981415 3 7 0 -3.621586 -0.200116 0.050900 4 6 0 -2.784534 -0.855340 0.869604 5 6 0 -1.432204 -0.831104 0.680955 6 6 0 -0.871198 -0.124657 -0.392352 7 6 0 0.602300 0.007305 -0.616541 8 14 0 1.256688 1.699520 0.142969 9 6 0 -0.146716 2.956182 0.243931 10 6 0 2.569442 2.365126 -1.025242 11 6 0 1.949642 1.476181 1.876695 12 14 0 1.689753 -1.524973 -0.146711 13 6 0 3.472402 -1.154296 -0.616068 14 6 0 1.056260 -2.966073 -1.183619 15 6 0 1.619629 -2.022290 1.676127 16 6 0 -5.100821 -0.248876 0.258030 17 1 0 -1.427722 1.147064 -2.040255 18 1 0 -3.826551 1.023920 -1.597610 19 1 0 -3.226082 -1.397432 1.678065 20 1 0 -0.816006 -1.360372 1.371045 21 1 0 0.760271 0.159418 -1.686726 22 1 0 0.254200 3.887761 0.639637 23 1 0 -0.945673 2.642513 0.911005 24 1 0 -0.583082 3.187741 -0.723913 25 1 0 2.918023 3.331902 -0.666482 26 1 0 2.172653 2.519363 -2.026893 27 1 0 3.438033 1.720652 -1.108731 28 1 0 2.238613 2.451325 2.264824 29 1 0 2.833481 0.846456 1.908815 30 1 0 1.217558 1.063990 2.566449 31 1 0 4.057353 -2.068181 -0.529620 32 1 0 3.941244 -0.414494 0.026505 33 1 0 3.564659 -0.812520 -1.644165 34 1 0 1.616206 -3.873313 -0.965986 35 1 0 1.163972 -2.765639 -2.247486 36 1 0 0.006278 -3.180805 -0.993846 37 1 0 0.834009 -2.750022 1.866880 38 1 0 1.500378 -1.199046 2.372263 39 1 0 2.556879 -2.515291 1.928331 40 1 0 -5.476207 0.758216 0.355969 41 1 0 -5.308216 -0.800679 1.160293 42 1 0 -5.559198 -0.744290 -0.584277 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5690903 0.3037799 0.2404983 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1427.5604267728 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.67302653 A.U. after 12 cycles Convg = 0.4214D-08 -V/T = 2.0050 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000453038 -0.008036588 -0.000372728 2 6 0.000000603 0.000185272 -0.000108845 3 7 0.000005473 -0.000233878 0.000170439 4 6 0.000022578 0.000118135 -0.000248462 5 6 0.000194728 -0.000110214 0.000060406 6 6 -0.000790021 0.009018221 -0.000152823 7 6 0.004435706 0.004448408 0.000428561 8 14 -0.000534437 0.000043807 0.000552994 9 6 0.000248811 0.000188034 -0.000148627 10 6 0.000017057 0.000036164 0.000061018 11 6 -0.000277355 0.000414802 -0.000162864 12 14 -0.003117864 -0.005268835 -0.000136623 13 6 -0.000271775 0.000056904 0.000079319 14 6 0.000070914 0.000046258 -0.000065885 15 6 0.000324222 -0.000035654 0.000789197 16 6 -0.000000738 0.000070338 -0.000071284 17 1 0.000064831 -0.000102065 -0.000082223 18 1 -0.000009118 -0.000072929 0.000005144 19 1 -0.000000079 0.000021207 0.000003365 20 1 0.000055466 -0.000081006 -0.000032034 21 1 0.000096551 -0.000119303 -0.000126894 22 1 0.000149232 0.000093410 0.000013870 23 1 -0.000135523 0.000158585 -0.000083989 24 1 -0.000015910 -0.000064270 -0.000116016 25 1 -0.000018318 0.000017184 -0.000035610 26 1 0.000057296 0.000002798 0.000008142 27 1 0.000045282 -0.000114221 -0.000012648 28 1 -0.000084340 0.000024031 -0.000068054 29 1 0.000055949 -0.000054281 0.000258038 30 1 -0.000419324 0.000422358 0.000135068 31 1 0.000050834 -0.000008035 0.000030862 32 1 -0.000076352 -0.000006539 -0.000008752 33 1 -0.000011878 -0.000018608 -0.000061844 34 1 -0.000008829 -0.000044509 -0.000013419 35 1 -0.000001639 -0.000012017 -0.000031819 36 1 0.000179193 0.000009122 -0.000106009 37 1 0.000129697 -0.000080369 0.000146704 38 1 -0.000022001 -0.001049718 -0.000326882 39 1 0.000090165 0.000112461 -0.000168771 40 1 -0.000000589 -0.000007693 0.000042829 41 1 0.000007732 0.000043728 -0.000047447 42 1 -0.000053192 -0.000010496 0.000004596 ------------------------------------------------------------------- Cartesian Forces: Max 0.009018221 RMS 0.001345688 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000221( 1) 3 N 2 0.000136( 2) 1 -0.000035( 42) 4 C 3 0.000344( 3) 2 0.000502( 43) 1 -0.000691( 82) 0 5 C 4 -0.000017( 4) 3 0.000635( 44) 2 -0.000415( 83) 0 6 C 1 -0.000321( 5) 2 -0.000389( 45) 3 -0.000487( 84) 0 7 C 6 -0.000875( 6) 1 -0.000025( 46) 2 0.000215( 85) 0 8 Si 7 0.001115( 7) 6 -0.000294( 47) 1 -0.006008( 86) 0 9 C 8 -0.000159( 8) 7 0.001992( 48) 6 0.000196( 87) 0 10 C 8 -0.000074( 9) 7 -0.000401( 49) 6 -0.000246( 88) 0 11 C 8 -0.000277( 10) 7 0.003777( 50) 6 -0.002376( 89) 0 12 Si 7 0.000835( 11) 6 -0.001584( 51) 1 0.024864( 90) 0 13 C 12 0.000012( 12) 7 -0.000846( 52) 6 -0.000539( 91) 0 14 C 12 -0.000067( 13) 7 0.001186( 53) 6 -0.000081( 92) 0 15 C 12 0.000200( 14) 7 0.002262( 54) 6 0.003248( 93) 0 16 C 3 -0.000071( 15) 2 -0.000025( 55) 1 -0.000202( 94) 0 17 H 1 -0.000017( 16) 2 0.000209( 56) 3 -0.000180( 95) 0 18 H 2 0.000010( 17) 1 0.000000( 57) 6 0.000125( 96) 0 19 H 4 0.000002( 18) 3 -0.000006( 58) 2 -0.000038( 97) 0 20 H 5 0.000062( 19) 4 0.000011( 59) 3 0.000145( 98) 0 21 H 7 0.000014( 20) 6 0.000251( 60) 1 -0.000309( 99) 0 22 H 9 0.000059( 21) 8 -0.000066( 61) 7 -0.000319( 100) 0 23 H 9 -0.000131( 22) 8 0.000306( 62) 7 0.000202( 101) 0 24 H 9 0.000011( 23) 8 -0.000252( 63) 7 -0.000097( 102) 0 25 H 10 0.000030( 24) 8 0.000063( 64) 7 0.000012( 103) 0 26 H 10 -0.000050( 25) 8 -0.000049( 65) 7 -0.000035( 104) 0 27 H 10 0.000083( 26) 8 -0.000101( 66) 7 0.000145( 105) 0 28 H 11 0.000056( 27) 8 -0.000142( 67) 7 -0.000129( 106) 0 29 H 11 -0.000149( 28) 8 0.000067( 68) 7 -0.000418( 107) 0 30 H 11 -0.000142( 29) 8 -0.000300( 69) 7 -0.001092( 108) 0 31 H 13 0.000023( 30) 12 -0.000101( 70) 7 -0.000050( 109) 0 32 H 13 -0.000013( 31) 12 0.000057( 71) 7 -0.000133( 110) 0 33 H 13 0.000032( 32) 12 0.000109( 72) 7 -0.000040( 111) 0 34 H 14 0.000023( 33) 12 0.000069( 73) 7 -0.000047( 112) 0 35 H 14 0.000015( 34) 12 -0.000006( 74) 7 0.000058( 113) 0 36 H 14 -0.000089( 35) 12 -0.000025( 75) 7 -0.000358( 114) 0 37 H 15 0.000206( 36) 12 0.000099( 76) 7 0.000024( 115) 0 38 H 15 -0.001092( 37) 12 0.000008( 77) 7 -0.000242( 116) 0 39 H 15 0.000167( 38) 12 0.000074( 78) 7 0.000278( 117) 0 40 H 16 0.000008( 39) 3 0.000087( 79) 2 0.000006( 118) 0 41 H 16 -0.000007( 40) 3 -0.000099( 80) 2 0.000082( 119) 0 42 H 16 0.000033( 41) 3 -0.000009( 81) 2 -0.000084( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.024863980 RMS 0.002428846 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 6 out of a maximum of 130 on scan point 10 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 2 3 4 6 5 Trust test=-5.63D-01 RLast= 2.49D-01 DXMaxT set to 1.41D-01 Eigenvalues --- -0.00205 0.00238 0.00326 0.00501 0.00646 Eigenvalues --- 0.00749 0.01116 0.02328 0.03592 0.04095 Eigenvalues --- 0.05118 0.07055 0.07629 0.07726 0.07812 Eigenvalues --- 0.07985 0.08066 0.08182 0.08271 0.08344 Eigenvalues --- 0.08446 0.08829 0.09217 0.09297 0.09661 Eigenvalues --- 0.10033 0.10633 0.13129 0.13258 0.15937 Eigenvalues --- 0.16876 0.17686 0.17822 0.18320 0.18642 Eigenvalues --- 0.18714 0.19354 0.19618 0.19889 0.20073 Eigenvalues --- 0.20559 0.20941 0.21320 0.21799 0.22264 Eigenvalues --- 0.23095 0.24340 0.26529 0.28013 0.28296 Eigenvalues --- 0.29942 0.30126 0.30245 0.30657 0.31128 Eigenvalues --- 0.31488 0.31666 0.31748 0.32340 0.32484 Eigenvalues --- 0.32701 0.33043 0.33145 0.33633 0.33773 Eigenvalues --- 0.33807 0.34126 0.34223 0.34650 0.35099 Eigenvalues --- 0.35138 0.35856 0.36183 0.36403 0.37626 Eigenvalues --- 0.37976 0.38336 0.38360 0.38386 0.38406 Eigenvalues --- 0.38446 0.38502 0.38525 0.38576 0.38586 Eigenvalues --- 0.38618 0.38758 0.38987 0.39200 0.39289 Eigenvalues --- 0.39462 0.39556 0.39876 0.40135 0.40605 Eigenvalues --- 0.40777 0.41156 0.41245 0.41315 0.41615 Eigenvalues --- 0.41832 0.43947 0.44762 0.46598 0.47271 Eigenvalues --- 0.49160 0.50006 0.50983 0.51854 0.56251 Eigenvalues --- 0.58361 0.60794 0.61880 0.76057 0.84135 Eigenvalues --- 0.96336 2.12052 3.47173 24.160321000.00000 RFO step: Lambda=-2.05490560D-03. Quartic linear search produced a step of -0.70427. Maximum step size ( 0.141) exceeded in Quadratic search. -- Step size scaled by 0.005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.56700 -0.00022 0.00006 0.00009 0.00015 2.56715 r2 2.55124 0.00014 0.00006 -0.00004 0.00002 2.55125 r3 2.53551 0.00034 -0.00017 0.00002 -0.00015 2.53536 r4 2.58069 -0.00002 0.00020 0.00008 0.00028 2.58096 r5 2.66382 -0.00032 -0.00006 -0.00004 -0.00010 2.66371 r6 2.82757 -0.00088 0.00112 0.00063 0.00175 2.82932 r7 3.71689 0.00111 -0.00014 0.00060 0.00046 3.71735 r8 3.56499 -0.00016 -0.00032 -0.00008 -0.00040 3.56460 r9 3.55101 -0.00007 0.00023 0.00040 0.00063 3.55164 r10 3.55343 -0.00028 -0.00033 -0.00025 -0.00058 3.55285 r11 3.66001 0.00083 0.00007 -0.00019 -0.00013 3.65988 r12 3.55326 0.00001 -0.00016 -0.00014 -0.00030 3.55296 r13 3.56215 -0.00007 -0.00004 0.00040 0.00037 3.56252 r14 3.57302 0.00020 0.00136 0.00034 0.00170 3.57472 r15 2.82412 -0.00007 -0.00004 -0.00002 -0.00006 2.82406 r16 2.01951 -0.00002 -0.00020 -0.00002 -0.00022 2.01929 r17 2.02087 0.00001 0.00006 -0.00003 0.00003 2.02090 r18 2.01983 0.00000 -0.00001 0.00003 0.00003 2.01986 r19 2.01418 0.00006 -0.00009 -0.00023 -0.00032 2.01385 r20 2.06438 0.00001 0.00078 0.00026 0.00103 2.06542 r21 2.05725 0.00006 0.00009 -0.00001 0.00008 2.05733 r22 2.05425 -0.00013 -0.00003 -0.00003 -0.00006 2.05419 r23 2.05343 0.00001 0.00015 0.00015 0.00030 2.05373 r24 2.05700 0.00003 -0.00005 -0.00008 -0.00013 2.05688 r25 2.05671 -0.00005 0.00004 0.00003 0.00007 2.05678 r26 2.04995 0.00008 0.00010 0.00017 0.00027 2.05023 r27 2.05716 0.00006 0.00018 0.00013 0.00031 2.05746 r28 2.05169 -0.00015 -0.00047 -0.00043 -0.00090 2.05079 r29 2.05417 -0.00014 0.00051 0.00029 0.00080 2.05497 r30 2.05696 0.00002 0.00004 0.00000 0.00004 2.05700 r31 2.05279 -0.00001 -0.00001 -0.00007 -0.00008 2.05271 r32 2.05477 0.00003 0.00009 0.00012 0.00021 2.05498 r33 2.05623 0.00002 0.00014 0.00005 0.00019 2.05643 r34 2.05589 0.00002 0.00001 0.00002 0.00003 2.05591 r35 2.05675 -0.00009 -0.00021 -0.00014 -0.00035 2.05640 r36 2.05553 0.00021 0.00022 -0.00006 0.00015 2.05568 r37 2.04977 -0.00109 -0.00157 -0.00101 -0.00258 2.04719 r38 2.05719 0.00017 0.00098 0.00072 0.00170 2.05889 r39 2.03945 0.00001 0.00024 -0.00019 0.00005 2.03950 r40 2.03668 -0.00001 -0.00003 0.00002 -0.00001 2.03668 r41 2.03970 0.00003 -0.00017 0.00018 0.00001 2.03971 a1 2.11763 -0.00003 -0.00026 -0.00021 -0.00047 2.11716 a2 2.08457 0.00050 0.00011 0.00000 0.00011 2.08469 a3 2.12330 0.00063 0.00021 0.00021 0.00042 2.12372 a4 2.11174 -0.00039 -0.00002 0.00008 0.00006 2.11180 a5 2.10099 -0.00002 -0.00074 -0.00121 -0.00195 2.09903 a6 1.92373 -0.00029 0.00621 0.00282 0.00903 1.93276 a7 1.92439 0.00199 0.00430 0.00168 0.00597 1.93036 a8 1.87246 -0.00040 -0.00396 -0.00346 -0.00742 1.86505 a9 1.95676 0.00378 0.00433 0.00412 0.00845 1.96521 a10 2.03398 -0.00158 -0.00330 -0.00104 -0.00434 2.02964 a11 1.89209 -0.00085 -0.00112 -0.00093 -0.00205 1.89004 a12 1.85740 0.00119 0.00263 0.00149 0.00412 1.86152 a13 2.00549 0.00226 -0.00277 -0.00085 -0.00362 2.00187 a14 2.08446 -0.00002 -0.00055 0.00053 -0.00003 2.08444 a15 2.07429 0.00021 0.00032 0.00015 0.00047 2.07476 a16 2.13099 0.00000 0.00033 0.00008 0.00040 2.13139 a17 2.03923 -0.00001 -0.00006 -0.00013 -0.00019 2.03904 a18 2.06490 0.00001 -0.00040 -0.00024 -0.00064 2.06426 a19 1.87702 0.00025 -0.00419 -0.00239 -0.00658 1.87045 a20 1.89179 -0.00007 -0.00133 -0.00032 -0.00165 1.89014 a21 1.96859 0.00031 0.00048 0.00042 0.00090 1.96948 a22 1.97471 -0.00025 0.00070 -0.00004 0.00066 1.97537 a23 1.91072 0.00006 0.00128 0.00103 0.00231 1.91303 a24 1.94728 -0.00005 -0.00064 -0.00006 -0.00070 1.94658 a25 1.97880 -0.00010 -0.00049 -0.00073 -0.00122 1.97758 a26 1.89669 -0.00014 -0.00110 -0.00099 -0.00209 1.89460 a27 1.97813 0.00007 0.00383 0.00245 0.00628 1.98441 a28 1.96264 -0.00030 -0.00323 -0.00175 -0.00498 1.95766 a29 1.90091 -0.00010 0.00018 0.00021 0.00038 1.90129 a30 1.97772 0.00006 0.00114 0.00094 0.00208 1.97980 a31 1.95889 0.00011 -0.00121 -0.00099 -0.00221 1.95668 a32 1.93314 0.00007 -0.00242 -0.00158 -0.00400 1.92913 a33 1.94313 -0.00001 0.00141 0.00116 0.00257 1.94571 a34 1.95965 -0.00002 0.00136 0.00085 0.00221 1.96187 a35 1.95177 0.00010 -0.00068 0.00002 -0.00066 1.95111 a36 2.00775 0.00001 -0.00139 -0.00104 -0.00243 2.00532 a37 1.88655 0.00007 0.00234 0.00152 0.00386 1.89041 a38 1.90330 0.00009 0.00052 -0.00034 0.00018 1.90348 a39 1.89991 -0.00010 -0.00013 0.00004 -0.00009 1.89982 a40 1.90410 -0.00001 -0.00051 0.00028 -0.00023 1.90387 d1 0.00567 -0.00069 -0.00075 0.00040 -0.00035 0.00532 d2 -0.00830 -0.00041 0.00095 -0.00022 0.00072 -0.00757 d3 0.01630 -0.00049 -0.00098 -0.00001 -0.00099 0.01531 d4 3.19652 0.00021 -0.00129 -0.00069 -0.00197 3.19454 d6 5.85694 0.00020 0.00716 0.00868 0.01584 5.87278 d7 3.79826 -0.00025 0.00759 0.00939 0.01698 3.81524 d8 1.66776 -0.00238 0.00906 0.01102 0.02008 1.68784 d10 3.08140 -0.00054 -0.00406 -0.00621 -0.01027 3.07113 d11 1.02935 -0.00008 -0.00263 -0.00468 -0.00731 1.02204 d12 5.21704 0.00325 -0.00175 -0.00331 -0.00506 5.21198 d13 3.15262 -0.00020 -0.00762 0.00559 -0.00203 3.15060 d14 3.14441 -0.00018 -0.00181 0.00082 -0.00099 3.14342 d15 3.15076 0.00012 -0.00007 -0.00002 -0.00009 3.15067 d16 3.13251 -0.00004 0.00103 -0.00072 0.00031 3.13283 d17 3.12803 0.00015 0.00191 -0.00026 0.00165 3.12968 d18 5.72580 -0.00031 -0.01389 -0.00588 -0.01978 5.70602 d19 3.17038 -0.00032 -0.01198 -0.01387 -0.02585 3.14454 d20 1.10305 0.00020 -0.01002 -0.01323 -0.02325 1.07980 d21 5.23461 -0.00010 -0.01183 -0.01376 -0.02559 5.20902 d22 3.08718 0.00001 0.01884 0.00272 0.02156 3.10874 d23 1.02099 -0.00004 0.01828 0.00203 0.02031 1.04130 d24 5.17652 0.00015 0.01964 0.00310 0.02273 5.19926 d25 3.20053 -0.00013 -0.05240 -0.03849 -0.09089 3.10964 d26 1.12616 -0.00042 -0.05479 -0.03938 -0.09417 1.03199 d27 5.26446 -0.00109 -0.05576 -0.04037 -0.09613 5.16833 d28 3.32304 -0.00005 -0.02149 -0.01155 -0.03304 3.29000 d29 1.24612 -0.00013 -0.02267 -0.01245 -0.03512 1.21100 d30 5.38896 -0.00004 -0.02226 -0.01204 -0.03430 5.35466 d31 3.15184 -0.00005 -0.01611 -0.00666 -0.02277 3.12907 d32 1.06841 0.00006 -0.01492 -0.00609 -0.02101 1.04740 d33 5.24467 -0.00036 -0.01790 -0.00809 -0.02599 5.21868 d34 1.58235 0.00002 0.02843 0.01521 0.04364 1.62599 d35 -0.58593 -0.00024 0.02984 0.01635 0.04619 -0.53974 d36 3.61559 0.00028 0.03003 0.01596 0.04599 3.66159 d37 -0.98861 0.00001 -0.06911 0.06520 -0.00391 -0.99252 d38 3.20905 0.00008 -0.07088 0.06698 -0.00390 3.20515 d39 1.12084 -0.00008 -0.06879 0.06497 -0.00382 1.11702 d5 7.65587 -0.00601 -0.02058 -0.01160 -0.03218 7.62369 d9 3.66519 0.02486 0.00000 0.00000 0.00000 3.66519 Item Value Threshold Converged? Maximum Force 0.006008 0.002500 NO RMS Force 0.000868 0.001667 YES Maximum Displacement 0.096130 0.010000 NO RMS Displacement 0.019156 0.006667 NO Predicted change in Energy=-1.757086D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.358477( 1) 3 3 N 2 1.350066( 2) 1 121.304( 42) 4 4 C 3 1.341657( 3) 2 119.444( 43) 1 0.305( 82) 0 5 5 C 4 1.365787( 4) 3 121.680( 44) 2 -0.434( 83) 0 6 6 C 1 1.409576( 5) 2 120.997( 45) 3 0.877( 84) 0 7 7 C 6 1.497211( 6) 1 120.266( 46) 2 183.034( 85) 0 8 8 Si 7 1.967137( 7) 6 110.739( 47) 1 436.805( 86) 0 9 9 C 8 1.886304( 8) 7 110.602( 48) 6 336.485( 87) 0 10 10 C 8 1.879447( 9) 7 106.859( 49) 6 218.597( 88) 0 11 11 C 8 1.880086( 10) 7 112.598( 50) 6 96.706( 89) 0 12 12 Si 7 1.936727( 11) 6 116.290( 51) 1 210.000( 90) 0 13 13 C 12 1.880143( 12) 7 108.291( 52) 6 175.963( 91) 0 14 14 C 12 1.885203( 13) 7 106.657( 53) 6 58.559( 92) 0 15 15 C 12 1.891659( 14) 7 114.699( 54) 6 298.625( 93) 0 16 16 C 3 1.494429( 15) 2 119.429( 55) 1 180.516( 94) 0 17 17 H 1 1.068564( 16) 2 118.875( 56) 3 180.105( 95) 0 18 18 H 2 1.069415( 17) 1 122.120( 57) 6 180.520( 96) 0 19 19 H 4 1.068863( 18) 3 116.828( 58) 2 179.498( 97) 0 20 20 H 5 1.065685( 19) 4 118.273( 59) 3 179.317( 98) 0 21 21 H 7 1.092971( 20) 6 107.169( 60) 1 326.931( 99) 0 22 22 H 9 1.088693( 21) 8 108.297( 61) 7 180.169(100) 0 23 23 H 9 1.087029( 22) 8 112.843( 62) 7 61.868(101) 0 24 24 H 9 1.086786( 23) 8 113.180( 63) 7 298.455(102) 0 25 25 H 10 1.088452( 24) 8 109.609( 64) 7 178.118(103) 0 26 26 H 10 1.088401( 25) 8 111.531( 65) 7 59.662(104) 0 27 27 H 10 1.084934( 26) 8 113.307( 66) 7 297.895(105) 0 28 28 H 11 1.088763( 27) 8 108.553( 67) 7 178.169(106) 0 29 29 H 11 1.085229( 28) 8 113.698( 68) 7 59.129(107) 0 30 30 H 11 1.087443( 29) 8 112.166( 69) 7 296.124(108) 0 31 31 H 13 1.088518( 30) 12 108.936( 70) 7 188.503(109) 0 32 32 H 13 1.086246( 31) 12 113.434( 71) 7 69.385(110) 0 33 33 H 13 1.087448( 32) 12 112.109( 72) 7 306.799(111) 0 34 34 H 14 1.088215( 33) 12 110.531( 73) 7 179.282(112) 0 35 35 H 14 1.087942( 34) 12 111.481( 74) 7 60.012(113) 0 36 36 H 14 1.088200( 35) 12 112.407( 75) 7 299.008(114) 0 37 37 H 15 1.087821( 36) 12 111.790( 76) 7 93.162(115) 0 38 38 H 15 1.083325( 37) 12 114.896( 77) 7 -30.925(116) 0 39 39 H 15 1.089520( 38) 12 108.313( 78) 7 209.793(117) 0 40 40 H 16 1.079258( 39) 3 109.061( 79) 2 -56.867(118) 0 41 41 H 16 1.077762( 40) 3 108.851( 80) 2 183.641(119) 0 42 42 H 16 1.079369( 41) 3 109.083( 81) 2 64.001(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.358477 3 7 0 1.153525 0.000000 2.059945 4 6 0 2.324081 0.006213 1.404352 5 6 0 2.381969 0.003770 0.039795 6 6 0 1.208136 -0.018503 -0.725927 7 6 0 1.191005 0.050208 -2.221462 8 14 0 0.839727 1.887444 -2.830391 9 6 0 -0.060518 2.868755 -1.494454 10 6 0 -0.282057 1.758618 -4.332831 11 6 0 2.415407 2.822721 -3.251359 12 14 0 2.646558 -0.840071 -3.137804 13 6 0 2.338763 -0.721782 -4.988806 14 6 0 2.588014 -2.650186 -2.614309 15 6 0 4.365919 -0.160271 -2.737750 16 6 0 1.104663 -0.011719 3.553529 17 1 0 -0.935713 0.001714 -0.516010 18 1 0 -0.905713 0.005651 1.927074 19 1 0 3.211006 0.014315 2.000814 20 1 0 3.340908 0.020193 -0.424802 21 1 0 0.288811 -0.466952 -2.557879 22 1 0 -0.238064 3.874877 -1.870548 23 1 0 0.519713 2.968157 -0.580624 24 1 0 -1.031075 2.452134 -1.238425 25 1 0 -0.532955 2.756435 -4.687992 26 1 0 -1.218624 1.259902 -4.090464 27 1 0 0.170927 1.225910 -5.162353 28 1 0 2.144349 3.814406 -3.609818 29 1 0 3.006518 2.352841 -4.030796 30 1 0 3.053702 2.963296 -2.382249 31 1 0 3.064728 -1.344793 -5.508134 32 1 0 2.445171 0.285619 -5.380914 33 1 0 1.351590 -1.085780 -5.263649 34 1 0 3.377265 -3.215415 -3.106051 35 1 0 1.641366 -3.112851 -2.885265 36 1 0 2.722324 -2.776365 -1.541826 37 1 0 4.836586 -0.706398 -1.923150 38 1 0 4.395020 0.896842 -2.502680 39 1 0 5.003188 -0.306597 -3.609261 40 1 0 0.531890 0.837239 3.894118 41 1 0 2.110309 0.054831 3.935390 42 1 0 0.650509 -0.933249 3.884536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358477 0.000000 3 N 2.360931 1.350066 0.000000 4 C 2.715437 2.324542 1.341657 0.000000 5 C 2.382304 2.722630 2.364338 1.365787 0.000000 6 C 1.409576 2.409290 2.786469 2.405001 1.401681 7 C 2.521093 3.773193 4.281866 3.798990 2.556136 8 Si 3.504097 4.670568 5.251314 4.865735 3.763602 9 C 3.235245 4.046311 4.726247 4.720544 4.065440 10 C 4.684625 5.963496 6.783894 6.540500 5.412613 11 C 4.936930 5.920518 6.145734 5.442122 4.333508 12 Si 4.189964 5.284556 5.472793 4.631562 3.298364 13 C 5.556885 6.802852 7.184055 6.434490 5.080858 14 C 4.533863 5.431789 5.561465 4.824494 3.759016 15 C 5.155794 5.988824 5.776074 4.621019 3.417268 16 C 3.721289 2.457371 1.494429 2.471087 3.738728 17 H 1.068564 2.095058 3.316695 3.783394 3.363917 18 H 2.129310 1.069415 2.063528 3.271821 3.790867 19 H 3.783388 3.274655 2.058381 1.068863 2.129087 20 H 3.367867 3.787104 3.310441 2.092829 1.065685 21 H 2.616142 3.954656 4.721236 4.479451 3.369094 22 H 4.309327 5.049550 5.692097 5.679447 5.049698 23 H 3.068743 3.583319 4.022969 3.996121 3.555349 24 H 2.934242 3.717524 4.654534 4.921775 4.390581 25 H 5.464361 6.666466 7.481765 7.269321 6.198864 26 H 4.450201 5.723929 6.711332 6.656989 5.621492 27 H 5.308669 6.637266 7.391207 7.017503 5.783137 28 H 5.672628 6.620565 6.904899 6.298931 5.281769 29 H 5.551786 6.604490 6.787236 5.959296 4.741087 30 H 4.876610 5.665620 5.667882 4.859530 3.882823 31 H 6.445198 7.638808 7.920668 7.082107 5.750156 32 H 5.917320 7.174945 7.557533 6.792095 5.428399 33 H 5.541816 6.845311 7.406294 6.826450 5.511381 34 H 5.602889 6.455759 6.478536 5.641969 4.609784 35 H 4.550679 5.513009 5.863696 5.347473 4.337948 36 H 4.182879 4.850877 4.810622 4.072015 3.216600 37 H 5.252625 5.887329 5.470739 4.229983 3.222210 38 H 5.136529 5.918535 5.668259 4.510754 3.363648 39 H 6.176783 7.057217 6.859577 5.693133 4.503634 40 H 4.018461 2.722747 2.109879 3.178284 4.355832 41 H 4.465838 3.331199 2.106119 2.540515 3.905390 42 H 4.047683 2.770395 2.110240 3.136040 4.319490 6 7 8 9 10 6 C 0.000000 7 C 1.497211 0.000000 8 Si 2.863063 1.967137 0.000000 9 C 3.245979 3.168448 1.886304 0.000000 10 C 4.288192 3.089734 1.879447 3.055793 0.000000 11 C 3.988466 3.201043 1.880086 3.036287 3.094868 12 Si 2.925949 1.936727 3.286104 4.876910 4.093661 13 C 4.465989 3.093785 3.703232 5.555088 3.667613 14 C 3.520767 3.065630 4.867575 6.223143 5.534273 15 C 3.746882 3.223497 4.078695 5.505827 5.275425 16 C 4.280712 5.775969 6.665692 5.927640 8.200717 17 H 2.154197 2.726509 3.473402 3.153291 4.252305 18 H 3.392249 4.648501 5.405661 4.540767 6.530562 19 H 3.383442 4.680738 5.698431 5.573831 7.440372 20 H 2.154272 2.801959 3.940735 4.563788 5.605416 21 H 2.098169 1.092971 2.433301 3.518500 2.903361 22 H 4.308139 4.097985 2.456180 1.088693 3.247049 23 H 3.068416 3.414295 2.516306 1.087029 4.023043 24 H 3.373540 3.416615 2.520542 1.086786 3.258426 25 H 5.140977 4.047156 2.467810 3.230248 1.088452 26 H 4.340921 3.280677 2.493673 3.266326 1.088401 27 H 4.722949 3.327413 2.514552 4.025667 1.084934 28 H 4.887179 4.123783 2.454125 3.198509 3.261359 29 H 4.447428 3.445562 2.520427 4.013217 3.355451 30 H 3.878227 3.461441 2.501994 3.239674 4.047630 31 H 5.298631 4.032255 4.750611 6.605361 4.713117 32 H 4.826142 3.407416 3.412984 5.296758 3.271999 33 H 4.663752 3.251332 3.875928 5.642627 3.409667 34 H 4.537660 4.028215 5.705634 7.171661 6.295763 35 H 3.798081 3.263188 5.064444 6.372627 5.433803 36 H 3.250270 3.285781 5.191887 6.293953 6.114089 37 H 3.882292 3.735198 4.850359 6.078415 6.171173 38 H 3.761773 3.325896 3.705239 4.975618 5.095798 39 H 4.774833 4.072595 4.770205 6.340062 5.720357 40 H 4.747043 6.201143 6.812982 5.789189 8.318301 41 H 4.748386 6.225108 7.123808 6.489520 8.774382 42 H 4.733294 6.208264 7.285764 6.625279 8.697180 11 12 13 14 15 11 C 0.000000 12 Si 3.671834 0.000000 13 C 3.948177 1.880143 0.000000 14 C 5.512561 1.885203 3.069056 0.000000 15 C 3.600907 1.891659 3.080895 3.062002 0.000000 16 C 7.487229 6.916469 8.660178 6.870521 7.087881 17 H 5.164322 4.518304 5.590308 4.883859 5.750624 18 H 6.766231 6.243945 7.673667 6.315358 7.041180 19 H 6.008780 5.239653 7.082191 5.365355 4.880398 20 H 4.086580 2.929600 4.731274 3.534362 2.536325 21 H 3.978099 2.456522 3.190086 3.171125 4.092581 22 H 3.170896 5.670777 6.123140 7.149570 6.183132 23 H 3.278357 5.056207 6.029648 6.322936 5.406806 24 H 4.008425 5.288784 5.957760 6.405040 6.180630 25 H 3.280419 5.044526 4.520536 6.578158 6.025744 26 H 4.043845 4.500786 4.170023 5.653169 5.918940 27 H 3.352521 3.807338 2.919440 5.230579 5.039659 28 H 1.088763 4.705228 4.745146 6.555824 4.636156 29 H 1.085229 3.334920 3.288919 5.216498 3.136188 30 H 1.087443 3.899003 4.570019 5.637543 3.406606 31 H 4.783600 2.459284 1.088518 3.210223 3.281954 32 H 3.312518 2.517792 1.086246 4.036516 3.297637 33 H 4.522986 2.501306 1.087448 3.315888 4.040163 34 H 6.115993 2.485398 3.292637 1.088215 3.232180 35 H 5.997014 2.497942 3.260132 1.087942 4.020283 36 H 5.862292 2.510403 4.031142 1.088200 3.312942 37 H 4.481174 2.507883 3.954442 3.051572 1.087821 38 H 2.861537 2.545068 3.609565 3.982353 1.083325 39 H 4.076436 2.461823 3.028974 3.509330 1.089520 40 H 7.651641 7.532139 9.197917 7.664815 7.725055 41 H 7.707377 7.149719 8.960837 7.102385 7.047329 42 H 8.254887 7.301106 9.034994 6.995483 7.632590 16 17 18 19 20 16 C 0.000000 17 H 4.552413 0.000000 18 H 2.585976 2.443271 0.000000 19 H 2.616923 4.850757 4.117389 0.000000 20 H 4.563872 4.277634 4.854412 2.429098 0.000000 21 H 6.182408 2.426589 4.665302 5.436223 3.755346 22 H 6.806553 4.162077 5.462472 6.464323 5.455072 23 H 5.129625 3.304879 4.134832 4.757317 4.083370 24 H 5.796100 2.556470 4.002672 5.867784 5.068585 25 H 8.846872 5.015589 7.173901 8.141044 6.377196 26 H 8.089828 3.799973 6.154821 7.633923 5.980242 27 H 8.852695 4.930701 7.273800 7.875342 5.826399 28 H 8.187413 5.796124 7.380153 6.859857 5.096286 29 H 8.168855 5.781237 7.504070 6.472313 4.307698 30 H 6.919750 5.307471 6.557049 5.285118 3.546257 31 H 9.366573 6.537424 8.536417 7.632357 5.270648 32 H 9.039339 5.931127 8.044469 7.426306 5.043396 33 H 8.885788 5.380937 7.615323 7.578922 5.347430 34 H 7.731649 5.971600 7.351973 6.044739 4.202330 35 H 7.166808 4.685640 6.274653 6.009717 4.331084 36 H 6.018533 4.706512 5.738948 4.536188 3.074269 37 H 6.663621 5.983386 6.950197 4.308065 2.238311 38 H 6.951949 5.758891 6.965250 4.739430 2.489426 39 H 8.160332 6.703268 8.103308 5.898121 3.607041 40 H 1.079258 4.722414 2.574394 3.382228 5.216437 41 H 1.077762 5.394074 3.623830 2.226154 4.530656 42 H 1.079369 4.770227 2.671146 3.316992 5.168916 21 22 23 24 25 21 H 0.000000 22 H 4.427358 0.000000 23 H 3.970242 1.749363 0.000000 24 H 3.464696 1.747182 1.761796 0.000000 25 H 3.950051 3.045631 4.245398 3.498605 0.000000 26 H 2.757390 3.567579 4.273046 3.096889 1.751226 27 H 3.108531 4.245031 4.914195 4.283182 1.750136 28 H 4.783265 2.950357 3.539999 4.190776 3.074040 29 H 4.184095 4.184564 4.297266 4.910128 3.622522 30 H 4.409316 3.453772 3.109176 4.272589 4.268882 31 H 4.144916 7.168363 7.025596 7.030127 5.516886 32 H 3.631223 5.692556 5.826335 5.825657 3.931196 33 H 2.972144 6.216773 6.249572 5.864841 4.318045 34 H 4.170503 8.054149 7.264981 7.419070 7.311317 35 H 2.989544 7.306864 6.599101 6.389295 6.513526 36 H 3.505387 7.287728 6.226953 6.443389 7.148922 37 H 4.598095 6.836879 5.825815 6.698852 6.961863 38 H 4.327116 5.543803 4.796107 5.784443 5.702510 39 H 4.832853 6.926656 6.324413 7.045835 6.418310 40 H 6.586977 6.561361 4.956237 5.603013 8.858320 41 H 6.764071 7.335975 5.604628 6.510278 9.415319 42 H 6.469387 7.551731 5.930914 6.366575 9.407582 26 27 28 29 30 26 H 0.000000 27 H 1.755265 0.000000 28 H 4.250424 3.606255 0.000000 29 H 4.364619 3.254377 1.748351 0.000000 30 H 4.906355 4.365533 1.748781 1.758576 0.000000 31 H 5.209735 3.886150 5.573872 3.982262 5.322679 32 H 4.004732 2.470647 3.959749 2.532061 4.065987 33 H 3.672137 2.597718 5.232156 4.010340 5.253063 34 H 6.489971 5.851012 7.154876 5.656685 6.229370 35 H 5.362184 5.115874 6.983184 5.748884 6.258376 36 H 6.190160 5.969594 6.931732 5.708283 5.810321 37 H 6.725263 5.999552 5.525455 4.141288 4.105618 38 H 5.845158 5.002510 3.847526 2.526462 2.466550 39 H 6.434005 5.302020 5.015539 3.352162 3.999781 40 H 8.185139 9.071992 8.232412 8.439497 7.090306 41 H 8.772020 9.375583 8.430049 8.339314 7.018670 42 H 8.479634 9.313333 8.996506 8.888287 7.760863 31 32 33 34 35 31 H 0.000000 32 H 1.748795 0.000000 33 H 1.749772 1.757955 0.000000 34 H 3.060540 4.277972 3.646085 0.000000 35 H 3.468635 4.292315 3.138423 1.752886 0.000000 36 H 4.230631 4.918451 4.311491 1.751717 1.756849 37 H 4.049586 4.319618 4.842321 3.134333 4.114136 38 H 3.978362 3.529836 4.562479 4.279082 4.879203 39 H 2.905374 3.167480 4.083907 3.370173 4.438589 40 H 9.978922 9.486366 9.393328 8.574528 7.924278 41 H 9.594270 9.325177 9.300483 7.866485 7.534948 42 H 9.706703 9.516040 9.176278 7.842945 7.180715 36 37 38 39 40 36 H 0.000000 37 H 2.983334 0.000000 38 H 4.148928 1.761026 0.000000 39 H 3.946692 1.740852 1.744321 0.000000 40 H 6.885174 7.399583 7.473041 8.809174 0.000000 41 H 6.195977 6.506500 6.883141 8.088333 1.762178 42 H 6.093841 7.162675 7.626737 8.688814 1.774483 41 42 41 H 0.000000 42 H 1.763492 0.000000 Interatomic angles: C1-C2-N3=121.3041 C2-N3-C4=119.4437 N3-C4-C5=121.68 C2-C1-C6=120.9972 C1-C6-C7=120.2657 C6-C7-Si8=110.7389 C7-Si8-C9=110.6016 C7-Si8-C10=106.8593 C9-Si8-C10=108.4794 C7-Si8-C11=112.5981 C9-Si8-C11=107.4434 C10-Si8-C11=110.814 C6-C7-Si12=116.29 Si8-C7-Si12=114.65 C7-Si12-C13=108.2914 C7-Si12-C14=106.6575 C13-Si12-C14=109.1903 C7-Si12-C15=114.6985 C13-Si12-C15=109.5356 C14-Si12-C15=108.3338 C2-N3-C16=119.4294 C4-N3-C16=121.1266 C2-C1-H17=118.875 C6-C1-H17=120.1232 C1-C2-H18=122.1196 N3-C2-H18=116.5754 N3-C4-H19=116.8282 C5-C4-H19=121.4918 C4-C5-H20=118.2734 C6-C7-H21=107.1686 Si8-C7-H21=101.4925 Si12-C7-H21=104.9058 Si8-C9-H22=108.297 Si8-C9-H23=112.8432 H22-C9-H23=107.0349 Si8-C9-H24=113.1805 H22-C9-H24=106.8591 H23-C9-H24=108.2823 Si8-C10-H25=109.6086 Si8-C10-H26=111.5307 H25-C10-H26=107.1193 Si8-C10-H27=113.3072 H25-C10-H27=107.2702 H26-C10-H27=107.7313 Si8-C11-H28=108.5527 Si8-C11-H29=113.6984 H28-C11-H29=107.0684 Si8-C11-H30=112.1657 H28-C11-H30=106.9489 H29-C11-H30=108.076 Si12-C13-H31=108.9359 Si12-C13-H32=113.434 H31-C13-H32=107.0528 Si12-C13-H33=112.1095 H31-C13-H33=107.0538 H32-C13-H33=107.9462 Si12-C14-H34=110.5312 Si12-C14-H35=111.4809 H34-C14-H35=107.3164 Si12-C14-H36=112.4066 H34-C14-H36=107.1942 H35-C14-H36=107.6703 Si12-C15-H37=111.7904 Si12-C15-H38=114.8963 H37-C15-H38=108.4078 Si12-C15-H39=108.3127 H37-C15-H39=106.1707 H38-C15-H39=106.7928 N3-C16-H40=109.0614 N3-C16-H41=108.8515 H40-C16-H41=109.5613 N3-C16-H42=109.0835 H40-C16-H42=110.5795 H41-C16-H42=109.674 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.772231 0.597497 -1.188693 2 6 0 -3.111328 0.541218 -0.967077 3 7 0 -3.624453 -0.186934 0.047405 4 6 0 -2.796830 -0.864253 0.857543 5 6 0 -1.442954 -0.844746 0.678628 6 6 0 -0.871113 -0.119317 -0.375630 7 6 0 0.605010 0.007602 -0.591483 8 14 0 1.273199 1.705126 0.144428 9 6 0 -0.117557 2.974876 0.252465 10 6 0 2.572204 2.344891 -1.053741 11 6 0 1.993999 1.510562 1.869918 12 14 0 1.674065 -1.543762 -0.142820 13 6 0 3.458946 -1.186578 -0.613519 14 6 0 1.028536 -2.967831 -1.196059 15 6 0 1.590769 -2.062355 1.674458 16 6 0 -5.105063 -0.228507 0.245860 17 1 0 -1.408130 1.187323 -2.001936 18 1 0 -3.811460 1.071057 -1.577598 19 1 0 -3.247125 -1.420047 1.651770 20 1 0 -0.835640 -1.393617 1.360973 21 1 0 0.762734 0.157508 -1.662574 22 1 0 0.292674 3.897269 0.660083 23 1 0 -0.922031 2.664329 0.914292 24 1 0 -0.547705 3.221532 -0.714612 25 1 0 2.949908 3.304275 -0.704957 26 1 0 2.155315 2.506302 -2.046096 27 1 0 3.424476 1.681570 -1.157273 28 1 0 2.371429 2.477430 2.198732 29 1 0 2.822435 0.811362 1.920267 30 1 0 1.245324 1.199384 2.594616 31 1 0 4.041643 -2.099922 -0.507978 32 1 0 3.928947 -0.434595 0.013816 33 1 0 3.553030 -0.866059 -1.648391 34 1 0 1.597670 -3.874772 -1.001749 35 1 0 1.118487 -2.750408 -2.258252 36 1 0 -0.016278 -3.193890 -0.992491 37 1 0 0.824214 -2.815163 1.844835 38 1 0 1.433895 -1.250014 2.373805 39 1 0 2.538631 -2.528700 1.941166 40 1 0 -5.472851 0.778880 0.367118 41 1 0 -5.321574 -0.800933 1.133002 42 1 0 -5.562881 -0.698996 -0.610925 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5642102 0.3040587 0.2394701 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1425.7855440834 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.67310762 A.U. after 12 cycles Convg = 0.4443D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000284373 -0.007930003 -0.000134330 2 6 0.000013516 0.000061505 -0.000139606 3 7 0.000030148 -0.000055983 0.000043995 4 6 0.000096133 0.000137769 -0.000077141 5 6 -0.000005147 -0.000185320 0.000284047 6 6 -0.000929711 0.009435648 -0.000097010 7 6 0.003406032 0.002963557 0.000723471 8 14 0.000153078 0.000021644 -0.000246826 9 6 0.000205514 -0.000044928 0.000119012 10 6 -0.000031192 -0.000112907 0.000061637 11 6 0.000052203 -0.000133229 0.000335516 12 14 -0.002929649 -0.004458186 -0.000100829 13 6 0.000088717 0.000095205 -0.000007336 14 6 -0.000023901 0.000065581 -0.000077321 15 6 0.000373477 -0.000819306 -0.000709078 16 6 0.000001365 0.000002927 -0.000024624 17 1 0.000001791 -0.000068898 -0.000020842 18 1 0.000000816 -0.000038815 -0.000013418 19 1 -0.000004248 -0.000005176 0.000000210 20 1 0.000138959 0.000051033 -0.000189950 21 1 -0.000036257 -0.000104460 -0.000152370 22 1 -0.000002766 0.000012855 -0.000109777 23 1 -0.000153442 0.000068479 -0.000016757 24 1 0.000105631 0.000049744 -0.000067387 25 1 0.000006327 0.000017984 0.000026013 26 1 0.000013472 -0.000006559 -0.000016409 27 1 0.000041816 -0.000021203 -0.000044802 28 1 0.000053767 0.000009302 0.000041042 29 1 0.000101211 -0.000200493 -0.000020060 30 1 0.000137663 -0.000106588 0.000045212 31 1 -0.000008060 -0.000005383 -0.000032394 32 1 -0.000000627 0.000034447 0.000018502 33 1 -0.000009595 0.000021017 0.000013830 34 1 0.000000616 -0.000045308 -0.000045311 35 1 0.000020307 0.000039405 0.000002112 36 1 0.000012967 0.000081024 0.000017730 37 1 -0.000123112 -0.000040390 0.000208880 38 1 -0.000167147 0.000996511 -0.000001058 39 1 -0.000298829 0.000211404 0.000395909 40 1 -0.000007413 -0.000021645 0.000012103 41 1 0.000002157 0.000020277 -0.000036043 42 1 -0.000042214 0.000007462 0.000031458 ------------------------------------------------------------------- Cartesian Forces: Max 0.009435648 RMS 0.001277789 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000109( 1) 3 N 2 0.000202( 2) 1 0.000327( 42) 4 C 3 0.000189( 3) 2 0.000455( 43) 1 -0.000229( 82) 0 5 C 4 -0.000088( 4) 3 0.000131( 44) 2 -0.000305( 83) 0 6 C 1 -0.000191( 5) 2 -0.000184( 45) 3 0.000067( 84) 0 7 C 6 -0.000437( 6) 1 0.000799( 46) 2 0.000301( 85) 0 8 Si 7 -0.000571( 7) 6 0.001105( 47) 1 0.004312( 86) 0 9 C 8 -0.000082( 8) 7 0.000723( 48) 6 0.000136( 87) 0 10 C 8 -0.000031( 9) 7 -0.000384( 49) 6 -0.000112( 88) 0 11 C 8 -0.000015( 10) 7 -0.002615( 50) 6 -0.000699( 89) 0 12 Si 7 -0.000396( 11) 6 0.001146( 51) 1 0.014423( 90) 0 13 C 12 0.000005( 12) 7 -0.000163( 52) 6 0.000604( 91) 0 14 C 12 -0.000164( 13) 7 -0.000001( 53) 6 0.000051( 92) 0 15 C 12 -0.000093( 14) 7 -0.001472( 54) 6 -0.001307( 93) 0 16 C 3 -0.000016( 15) 2 -0.000052( 55) 1 -0.000064( 94) 0 17 H 1 0.000008( 16) 2 0.000039( 56) 3 -0.000122( 95) 0 18 H 2 -0.000008( 17) 1 -0.000022( 57) 6 0.000066( 96) 0 19 H 4 -0.000003( 18) 3 -0.000005( 58) 2 0.000009( 97) 0 20 H 5 0.000209( 19) 4 0.000221( 59) 3 -0.000087( 98) 0 21 H 7 0.000126( 20) 6 0.000239( 60) 1 -0.000154( 99) 0 22 H 9 0.000050( 21) 8 -0.000185( 61) 7 0.000078( 100) 0 23 H 9 -0.000090( 22) 8 0.000294( 62) 7 0.000003( 101) 0 24 H 9 -0.000129( 23) 8 -0.000048( 63) 7 -0.000057( 102) 0 25 H 10 0.000007( 24) 8 -0.000061( 64) 7 -0.000021( 103) 0 26 H 10 -0.000012( 25) 8 0.000022( 65) 7 -0.000029( 104) 0 27 H 10 0.000062( 26) 8 -0.000027( 66) 7 -0.000024( 105) 0 28 H 11 -0.000018( 27) 8 0.000101( 67) 7 0.000086( 106) 0 29 H 11 0.000156( 28) 8 -0.000164( 68) 7 -0.000266( 107) 0 30 H 11 0.000103( 29) 8 0.000030( 69) 7 0.000279( 108) 0 31 H 13 0.000013( 30) 12 0.000062( 70) 7 0.000015( 109) 0 32 H 13 0.000025( 31) 12 -0.000058( 71) 7 -0.000018( 110) 0 33 H 13 -0.000002( 32) 12 -0.000022( 72) 7 0.000047( 111) 0 34 H 14 0.000044( 33) 12 0.000034( 73) 7 -0.000083( 112) 0 35 H 14 -0.000035( 34) 12 -0.000055( 74) 7 -0.000009( 113) 0 36 H 14 0.000010( 35) 12 -0.000171( 75) 7 -0.000009( 114) 0 37 H 15 0.000123( 36) 12 -0.000284( 76) 7 -0.000309( 115) 0 38 H 15 0.000968( 37) 12 -0.000455( 77) 7 -0.000349( 116) 0 39 H 15 -0.000520( 38) 12 0.000112( 78) 7 0.000259( 117) 0 40 H 16 -0.000009( 39) 3 0.000034( 79) 2 0.000034( 118) 0 41 H 16 -0.000010( 40) 3 -0.000071( 80) 2 0.000038( 119) 0 42 H 16 0.000021( 41) 3 0.000056( 81) 2 -0.000078( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.014423144 RMS 0.001431933 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 7 out of a maximum of 130 on scan point 10 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 2 3 4 6 7 5 Trust test=-1.02D-01 RLast= 1.69D-01 DXMaxT set to 7.07D-02 Energy Rises -- skip Quadratic search. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.56715 -0.00011 0.00000 -0.00126 -0.00126 2.56589 r2 2.55125 0.00020 0.00000 0.00234 0.00234 2.55360 r3 2.53536 0.00019 0.00000 0.00219 0.00219 2.53755 r4 2.58096 -0.00009 0.00000 -0.00102 -0.00102 2.57994 r5 2.66371 -0.00019 0.00000 -0.00222 -0.00222 2.66150 r6 2.82932 -0.00044 0.00000 -0.00506 -0.00506 2.82425 r7 3.71735 -0.00057 0.00000 -0.00663 -0.00663 3.71072 r8 3.56460 -0.00008 0.00000 -0.00095 -0.00095 3.56364 r9 3.55164 -0.00003 0.00000 -0.00036 -0.00036 3.55128 r10 3.55285 -0.00002 0.00000 -0.00018 -0.00018 3.55267 r11 3.65988 -0.00040 0.00000 -0.00459 -0.00459 3.65529 r12 3.55296 0.00000 0.00000 0.00006 0.00006 3.55301 r13 3.56252 -0.00016 0.00000 -0.00190 -0.00190 3.56062 r14 3.57472 -0.00009 0.00000 -0.00108 -0.00108 3.57364 r15 2.82406 -0.00002 0.00000 -0.00018 -0.00018 2.82388 r16 2.01929 0.00001 0.00000 0.00010 0.00010 2.01939 r17 2.02090 -0.00001 0.00000 -0.00009 -0.00009 2.02081 r18 2.01986 0.00000 0.00000 -0.00004 -0.00004 2.01982 r19 2.01385 0.00021 0.00000 0.00242 0.00242 2.01627 r20 2.06542 0.00013 0.00000 0.00146 0.00146 2.06688 r21 2.05733 0.00005 0.00000 0.00058 0.00058 2.05791 r22 2.05419 -0.00009 0.00000 -0.00104 -0.00104 2.05315 r23 2.05373 -0.00013 0.00000 -0.00150 -0.00150 2.05223 r24 2.05688 0.00001 0.00000 0.00008 0.00008 2.05695 r25 2.05678 -0.00001 0.00000 -0.00014 -0.00014 2.05664 r26 2.05023 0.00006 0.00000 0.00072 0.00072 2.05095 r27 2.05746 -0.00002 0.00000 -0.00021 -0.00021 2.05725 r28 2.05079 0.00016 0.00000 0.00181 0.00181 2.05260 r29 2.05497 0.00010 0.00000 0.00120 0.00120 2.05617 r30 2.05700 0.00001 0.00000 0.00015 0.00015 2.05715 r31 2.05271 0.00003 0.00000 0.00029 0.00029 2.05300 r32 2.05498 0.00000 0.00000 -0.00002 -0.00002 2.05496 r33 2.05643 0.00004 0.00000 0.00052 0.00052 2.05694 r34 2.05591 -0.00003 0.00000 -0.00041 -0.00041 2.05551 r35 2.05640 0.00001 0.00000 0.00011 0.00011 2.05651 r36 2.05568 0.00012 0.00000 0.00143 0.00143 2.05711 r37 2.04719 0.00097 0.00000 0.01122 0.01122 2.05841 r38 2.05889 -0.00052 0.00000 -0.00603 -0.00603 2.05287 r39 2.03950 -0.00001 0.00000 -0.00011 -0.00011 2.03939 r40 2.03668 -0.00001 0.00000 -0.00011 -0.00011 2.03656 r41 2.03971 0.00002 0.00000 0.00024 0.00024 2.03996 a1 2.11716 0.00033 0.00000 0.00379 0.00379 2.12094 a2 2.08469 0.00045 0.00000 0.00527 0.00527 2.08996 a3 2.12372 0.00013 0.00000 0.00152 0.00152 2.12524 a4 2.11180 -0.00018 0.00000 -0.00213 -0.00213 2.10967 a5 2.09903 0.00080 0.00000 0.00927 0.00927 2.10830 a6 1.93276 0.00110 0.00000 0.01281 0.01281 1.94557 a7 1.93036 0.00072 0.00000 0.00839 0.00839 1.93875 a8 1.86505 -0.00038 0.00000 -0.00445 -0.00445 1.86060 a9 1.96521 -0.00261 0.00000 -0.03032 -0.03032 1.93489 a10 2.02964 0.00115 0.00000 0.01328 0.01328 2.04293 a11 1.89004 -0.00016 0.00000 -0.00189 -0.00189 1.88815 a12 1.86152 0.00000 0.00000 -0.00002 -0.00002 1.86151 a13 2.00187 -0.00147 0.00000 -0.01707 -0.01707 1.98480 a14 2.08444 -0.00005 0.00000 -0.00061 -0.00061 2.08383 a15 2.07476 0.00004 0.00000 0.00045 0.00045 2.07521 a16 2.13139 -0.00002 0.00000 -0.00025 -0.00025 2.13114 a17 2.03904 -0.00001 0.00000 -0.00006 -0.00006 2.03898 a18 2.06426 0.00022 0.00000 0.00257 0.00257 2.06682 a19 1.87045 0.00024 0.00000 0.00277 0.00277 1.87322 a20 1.89014 -0.00019 0.00000 -0.00215 -0.00215 1.88799 a21 1.96948 0.00029 0.00000 0.00341 0.00341 1.97289 a22 1.97537 -0.00005 0.00000 -0.00055 -0.00055 1.97482 a23 1.91303 -0.00006 0.00000 -0.00071 -0.00071 1.91232 a24 1.94658 0.00002 0.00000 0.00026 0.00026 1.94684 a25 1.97758 -0.00003 0.00000 -0.00032 -0.00032 1.97727 a26 1.89460 0.00010 0.00000 0.00117 0.00117 1.89577 a27 1.98441 -0.00016 0.00000 -0.00190 -0.00190 1.98251 a28 1.95766 0.00003 0.00000 0.00034 0.00034 1.95800 a29 1.90129 0.00006 0.00000 0.00072 0.00072 1.90201 a30 1.97980 -0.00006 0.00000 -0.00067 -0.00067 1.97912 a31 1.95668 -0.00002 0.00000 -0.00026 -0.00026 1.95642 a32 1.92913 0.00003 0.00000 0.00039 0.00039 1.92952 a33 1.94571 -0.00006 0.00000 -0.00064 -0.00064 1.94507 a34 1.96187 -0.00017 0.00000 -0.00199 -0.00199 1.95988 a35 1.95111 -0.00028 0.00000 -0.00329 -0.00329 1.94782 a36 2.00532 -0.00045 0.00000 -0.00527 -0.00527 2.00005 a37 1.89041 0.00011 0.00000 0.00129 0.00129 1.89171 a38 1.90348 0.00003 0.00000 0.00039 0.00039 1.90387 a39 1.89982 -0.00007 0.00000 -0.00083 -0.00083 1.89899 a40 1.90387 0.00006 0.00000 0.00065 0.00065 1.90451 d1 0.00532 -0.00023 0.00000 -0.00265 -0.00265 0.00266 d2 -0.00757 -0.00031 0.00000 -0.00354 -0.00354 -0.01112 d3 0.01531 0.00007 0.00000 0.00077 0.00077 0.01609 d4 3.19454 0.00030 0.00000 0.00349 0.00349 3.19804 d6 5.87278 0.00014 0.00000 0.00158 0.00158 5.87435 d7 3.81524 -0.00011 0.00000 -0.00130 -0.00130 3.81394 d8 1.68784 -0.00070 0.00000 -0.00810 -0.00810 1.67974 d10 3.07113 0.00060 0.00000 0.00700 0.00700 3.07813 d11 1.02204 0.00005 0.00000 0.00059 0.00059 1.02263 d12 5.21198 -0.00131 0.00000 -0.01516 -0.01516 5.19683 d13 3.15060 -0.00006 0.00000 -0.00075 -0.00075 3.14985 d14 3.14342 -0.00012 0.00000 -0.00141 -0.00141 3.14201 d15 3.15067 0.00007 0.00000 0.00077 0.00077 3.15144 d16 3.13283 0.00001 0.00000 0.00011 0.00011 3.13293 d17 3.12968 -0.00009 0.00000 -0.00101 -0.00101 3.12867 d18 5.70602 -0.00015 0.00000 -0.00179 -0.00179 5.70423 d19 3.14454 0.00008 0.00000 0.00090 0.00090 3.14544 d20 1.07980 0.00000 0.00000 0.00004 0.00004 1.07983 d21 5.20902 -0.00006 0.00000 -0.00066 -0.00066 5.20836 d22 3.10874 -0.00002 0.00000 -0.00024 -0.00024 3.10850 d23 1.04130 -0.00003 0.00000 -0.00033 -0.00033 1.04096 d24 5.19926 -0.00002 0.00000 -0.00028 -0.00028 5.19897 d25 3.10964 0.00009 0.00000 0.00099 0.00099 3.11063 d26 1.03199 -0.00027 0.00000 -0.00308 -0.00308 1.02891 d27 5.16833 0.00028 0.00000 0.00324 0.00324 5.17157 d28 3.29000 0.00001 0.00000 0.00017 0.00017 3.29017 d29 1.21100 -0.00002 0.00000 -0.00021 -0.00021 1.21079 d30 5.35466 0.00005 0.00000 0.00054 0.00054 5.35520 d31 3.12907 -0.00008 0.00000 -0.00096 -0.00096 3.12810 d32 1.04740 -0.00001 0.00000 -0.00010 -0.00010 1.04730 d33 5.21868 -0.00001 0.00000 -0.00011 -0.00011 5.21857 d34 1.62599 -0.00031 0.00000 -0.00358 -0.00358 1.62241 d35 -0.53974 -0.00035 0.00000 -0.00404 -0.00404 -0.54378 d36 3.66159 0.00026 0.00000 0.00300 0.00300 3.66459 d37 -0.99252 0.00003 0.00000 0.00040 0.00040 -0.99213 d38 3.20515 0.00004 0.00000 0.00044 0.00044 3.20559 d39 1.11702 -0.00008 0.00000 -0.00090 -0.00090 1.11612 d5 7.62369 0.00431 0.00000 0.05000 0.05000 7.67369 d9 3.66519 0.01442 0.00000 0.00000 0.00000 3.66519 Item Value Threshold Converged? Maximum Force 0.004312 0.002500 NO RMS Force 0.000565 0.001667 YES Maximum Displacement 0.050000 0.010000 NO RMS Displacement 0.006527 0.006667 YES Predicted change in Energy=-1.375589D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.357809( 1) 3 3 N 2 1.351306( 2) 1 121.521( 42) 4 4 C 3 1.342814( 3) 2 119.746( 43) 1 0.153( 82) 0 5 5 C 4 1.365246( 4) 3 121.767( 44) 2 -0.637( 83) 0 6 6 C 1 1.408403( 5) 2 120.875( 45) 3 0.922( 84) 0 7 7 C 6 1.494531( 6) 1 120.797( 46) 2 183.234( 85) 0 8 8 Si 7 1.963631( 7) 6 111.473( 47) 1 439.670( 86) 0 9 9 C 8 1.885799( 8) 7 111.082( 48) 6 336.575( 87) 0 10 10 C 8 1.879258( 9) 7 106.604( 49) 6 218.523( 88) 0 11 11 C 8 1.879992( 10) 7 110.861( 50) 6 96.242( 89) 0 12 12 Si 7 1.934297( 11) 6 117.051( 51) 1 210.000( 90) 0 13 13 C 12 1.880173( 12) 7 108.183( 52) 6 176.364( 91) 0 14 14 C 12 1.884197( 13) 7 106.657( 53) 6 58.592( 92) 0 15 15 C 12 1.891088( 14) 7 113.721( 54) 6 297.756( 93) 0 16 16 C 3 1.494333( 15) 2 119.394( 55) 1 180.473( 94) 0 17 17 H 1 1.068615( 16) 2 118.901( 56) 3 180.024( 95) 0 18 18 H 2 1.069366( 17) 1 122.105( 57) 6 180.564( 96) 0 19 19 H 4 1.068842( 18) 3 116.825( 58) 2 179.504( 97) 0 20 20 H 5 1.066965( 19) 4 118.420( 59) 3 179.260( 98) 0 21 21 H 7 1.093746( 20) 6 107.327( 60) 1 326.828( 99) 0 22 22 H 9 1.089001( 21) 8 108.174( 61) 7 180.220(100) 0 23 23 H 9 1.086479( 22) 8 113.038( 62) 7 61.870(101) 0 24 24 H 9 1.085993( 23) 8 113.149( 63) 7 298.417(102) 0 25 25 H 10 1.088492( 24) 8 109.568( 64) 7 178.104(103) 0 26 26 H 10 1.088326( 25) 8 111.545( 65) 7 59.643(104) 0 27 27 H 10 1.085315( 26) 8 113.289( 66) 7 297.879(105) 0 28 28 H 11 1.088650( 27) 8 108.620( 67) 7 178.226(106) 0 29 29 H 11 1.086189( 28) 8 113.589( 68) 7 58.952(107) 0 30 30 H 11 1.088076( 29) 8 112.185( 69) 7 296.309(108) 0 31 31 H 13 1.088599( 30) 12 108.977( 70) 7 188.513(109) 0 32 32 H 13 1.086400( 31) 12 113.395( 71) 7 69.373(110) 0 33 33 H 13 1.087437( 32) 12 112.095( 72) 7 306.831(111) 0 34 34 H 14 1.088488( 33) 12 110.554( 73) 7 179.227(112) 0 35 35 H 14 1.087728( 34) 12 111.444( 74) 7 60.006(113) 0 36 36 H 14 1.088260( 35) 12 112.293( 75) 7 299.002(114) 0 37 37 H 15 1.088578( 36) 12 111.602( 76) 7 92.957(115) 0 38 38 H 15 1.089263( 37) 12 114.594( 77) 7 -31.157(116) 0 39 39 H 15 1.086330( 38) 12 108.387( 78) 7 209.965(117) 0 40 40 H 16 1.079201( 39) 3 109.084( 79) 2 -56.845(118) 0 41 41 H 16 1.077704( 40) 3 108.804( 80) 2 183.667(119) 0 42 42 H 16 1.079498( 41) 3 109.121( 81) 2 63.949(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.357809 3 7 0 1.151918 0.000000 2.064288 4 6 0 2.329386 0.003105 1.418759 5 6 0 2.401699 -0.006600 0.055464 6 6 0 1.208659 -0.019445 -0.722748 7 6 0 1.208832 0.052985 -2.215523 8 14 0 0.962492 1.896340 -2.845767 9 6 0 0.104406 2.951032 -1.539034 10 6 0 -0.146575 1.802484 -4.359956 11 6 0 2.618343 2.699429 -3.229922 12 14 0 2.660545 -0.830916 -3.138969 13 6 0 2.356900 -0.681368 -4.988425 14 6 0 2.596680 -2.645101 -2.634139 15 6 0 4.365398 -0.121067 -2.731778 16 6 0 1.096490 -0.010751 3.557554 17 1 0 -0.935528 0.000392 -0.516455 18 1 0 -0.905815 0.005654 1.926150 19 1 0 3.210829 0.011219 2.023255 20 1 0 3.365472 0.008598 -0.402056 21 1 0 0.310086 -0.461968 -2.566748 22 1 0 -0.011302 3.957892 -1.937493 23 1 0 0.675947 3.036360 -0.618982 24 1 0 -0.890548 2.594886 -1.288818 25 1 0 -0.342875 2.806820 -4.730888 26 1 0 -1.109562 1.354266 -4.122871 27 1 0 0.289430 1.236240 -5.176765 28 1 0 2.438071 3.705430 -3.604920 29 1 0 3.192496 2.171537 -3.985887 30 1 0 3.242936 2.797035 -2.344334 31 1 0 3.079795 -1.300268 -5.517039 32 1 0 2.469925 0.331913 -5.363593 33 1 0 1.367877 -1.034671 -5.270434 34 1 0 3.384060 -3.208219 -3.131871 35 1 0 1.648813 -3.101609 -2.910363 36 1 0 2.730373 -2.780393 -1.562630 37 1 0 4.838036 -0.658894 -1.911804 38 1 0 4.369795 0.943299 -2.500260 39 1 0 5.007209 -0.252561 -3.598325 40 1 0 0.522316 0.838263 3.895451 41 1 0 2.100708 0.056121 3.942937 42 1 0 0.639713 -0.931400 3.887822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357809 0.000000 3 N 2.363937 1.351306 0.000000 4 C 2.727440 2.330185 1.342814 0.000000 5 C 2.402348 2.732088 2.365876 1.365246 0.000000 6 C 1.408403 2.406232 2.787681 2.417145 1.424473 7 C 2.524405 3.772636 4.280517 3.803438 2.565905 8 Si 3.552588 4.710896 5.266937 4.861987 3.756280 9 C 3.329882 4.136567 4.773866 4.731739 4.070328 10 C 4.720132 5.996938 6.797495 6.539243 5.409475 11 C 4.957321 5.932108 6.120946 5.381811 4.261841 12 Si 4.197862 5.290551 5.480900 4.645228 3.309215 13 C 5.559103 6.803964 7.187280 6.443700 5.089021 14 C 4.547307 5.447473 5.582035 4.848755 3.772754 15 C 5.151114 5.982983 5.774372 4.624687 3.411443 16 C 3.722714 2.457903 1.494333 2.468738 3.737408 17 H 1.068615 2.094774 3.319287 3.795356 3.385886 18 H 2.128517 1.069366 2.062372 3.274748 3.799903 19 H 3.795143 3.279081 2.059351 1.068842 2.127724 20 H 3.389413 3.797841 3.314023 2.094964 1.066965 21 H 2.626359 3.963801 4.729544 4.492008 3.384997 22 H 4.406689 5.150150 5.747368 5.690657 5.050905 23 H 3.171675 3.685660 4.079947 4.010846 3.562682 24 H 3.031099 3.811974 4.706211 4.941283 4.406100 25 H 5.511543 6.713273 7.502470 7.267734 6.193318 26 H 4.479200 5.753522 6.725271 6.660456 5.624891 27 H 5.330193 6.656779 7.396284 7.013058 5.777764 28 H 5.715754 6.656056 6.893789 6.241504 5.213339 29 H 5.549316 6.592625 6.744194 5.887042 4.658558 30 H 4.882207 5.660910 5.624208 4.775090 3.785113 31 H 6.450856 7.644564 7.929938 7.096985 5.760745 32 H 5.914290 7.168538 7.551207 6.791772 5.430049 33 H 5.542482 6.846549 7.410488 6.837162 5.521858 34 H 5.617219 6.473157 6.501938 5.668614 4.623257 35 H 4.561664 5.527735 5.883370 5.370636 4.352247 36 H 4.198492 4.869753 4.834940 4.098456 3.228032 37 H 5.243637 5.876317 5.461769 4.221874 3.198651 38 H 5.122131 5.905051 5.663890 4.517295 3.362654 39 H 6.171213 7.049765 6.855088 5.692735 4.494369 40 H 4.018711 2.723073 2.110033 3.177576 4.357909 41 H 4.467984 3.331518 2.105392 2.535070 3.899612 42 H 4.048691 2.770867 2.110719 3.134416 4.318196 6 7 8 9 10 6 C 0.000000 7 C 1.494531 0.000000 8 Si 2.870199 1.963631 0.000000 9 C 3.272528 3.174283 1.885799 0.000000 10 C 4.287816 3.081634 1.879258 3.056102 0.000000 11 C 3.957955 3.165342 1.879992 3.040113 3.118695 12 Si 2.933357 1.934297 3.226031 4.837022 4.038010 13 C 4.466833 3.089712 3.630418 5.492392 3.582161 14 C 3.531867 3.062847 4.831153 6.223134 5.503172 15 C 3.743198 3.203237 3.957612 5.386696 5.168067 16 C 4.281781 5.774522 6.682624 5.977592 8.217056 17 H 2.154179 2.736398 3.552857 3.291414 4.317694 18 H 3.389438 4.650529 5.462275 4.658680 6.581806 19 H 3.398553 4.687961 5.684723 5.566172 7.431432 20 H 2.180704 2.818107 3.912748 4.537090 5.587259 21 H 2.098475 1.093746 2.462743 3.570305 2.924359 22 H 4.333950 4.100527 2.454227 1.089001 3.245368 23 H 3.103626 3.425410 2.518000 1.086479 4.024163 24 H 3.400270 3.424534 2.519089 1.085993 3.257804 25 H 5.143950 4.039611 2.467112 3.226266 1.088492 26 H 4.338441 3.272042 2.493642 3.271024 1.088326 27 H 4.718050 3.318787 2.514418 4.025896 1.085315 28 H 4.867552 4.096560 2.454884 3.206711 3.297223 29 H 4.402737 3.399615 2.519629 4.016343 3.380166 30 H 3.834109 3.418184 2.502621 3.243856 4.067020 31 H 5.303478 4.028872 4.673004 6.538427 4.623350 32 H 4.822000 3.402720 3.325543 5.204106 3.164797 33 H 4.662347 3.246656 3.825464 5.604065 3.342451 34 H 4.550222 4.025763 5.657064 7.157489 6.251457 35 H 3.805145 3.260039 5.045265 6.395327 5.419858 36 H 3.262491 3.281675 5.161752 6.304404 6.091356 37 H 3.872354 3.710814 4.735119 5.964712 6.074387 38 H 3.752227 3.296274 3.554909 4.811289 4.959261 39 H 4.769933 4.053784 4.641535 6.208153 5.600426 40 H 4.747051 6.199352 6.837930 5.845688 8.338398 41 H 4.750798 6.222707 7.125198 6.512890 8.777135 42 H 4.734207 6.208359 7.310370 6.694072 8.724575 11 12 13 14 15 11 C 0.000000 12 Si 3.531768 0.000000 13 C 3.819748 1.880173 0.000000 14 C 5.377678 1.884197 3.075126 0.000000 15 C 3.354928 1.891088 3.072533 3.083609 0.000000 16 C 7.465316 6.925486 8.664417 6.894015 7.088980 17 H 5.222806 4.527736 5.594943 4.894866 5.746497 18 H 6.801558 6.250936 7.676500 6.331683 7.035484 19 H 5.930715 5.259331 7.097360 5.396715 4.894984 20 H 3.974367 2.948287 4.746372 3.551810 2.538557 21 H 3.970174 2.447083 3.178380 3.162139 4.072960 22 H 3.188908 5.613821 6.036497 7.133470 6.035255 23 H 3.271610 5.024419 5.978222 6.326853 5.295782 24 H 4.011375 5.269672 5.913277 6.436467 6.089623 25 H 3.321633 4.978741 4.418435 6.539173 5.893793 26 H 4.062524 4.467303 4.112098 5.652211 5.838402 27 H 3.369712 3.748057 2.826150 5.182003 4.943052 28 H 1.088650 4.565637 4.600508 6.426259 4.372533 29 H 1.086189 3.164643 3.137256 5.038077 2.864354 30 H 1.088076 3.759342 4.458202 5.488030 3.150453 31 H 4.630488 2.459935 1.088599 3.217621 3.286483 32 H 3.190566 2.517431 1.086400 4.040866 3.274822 33 H 4.435184 2.501130 1.087437 3.324679 4.032937 34 H 5.957872 2.484974 3.299518 1.088488 3.263987 35 H 5.890173 2.496379 3.267612 1.087728 4.036751 36 H 5.728949 2.508023 4.035028 1.088260 3.333502 37 H 4.235894 2.505393 3.952485 3.080660 1.088578 38 H 2.585340 2.545058 3.589185 4.004806 1.089263 39 H 3.815316 2.460149 3.023308 3.530517 1.086330 40 H 7.656906 7.539313 9.197729 7.685855 7.720736 41 H 7.661914 7.159165 8.965420 7.127449 7.050677 42 H 8.231657 7.312294 9.044280 7.021572 7.639141 16 17 18 19 20 16 C 0.000000 17 H 4.552667 0.000000 18 H 2.582823 2.442791 0.000000 19 H 2.612468 4.862358 4.117793 0.000000 20 H 4.563679 4.302529 4.864611 2.430238 0.000000 21 H 6.191051 2.443161 4.677950 5.450353 3.773950 22 H 6.868251 4.305269 5.598935 6.453362 5.418218 23 H 5.187022 3.438672 4.262024 4.749581 4.055606 24 H 5.850213 2.707391 4.127999 5.870814 5.058551 25 H 8.871796 5.097913 7.244280 8.127893 6.349855 26 H 8.106718 3.856099 6.200881 7.631804 5.973375 27 H 8.859721 4.974568 7.307143 7.866101 5.810936 28 H 8.179907 5.886178 7.447325 6.776481 4.978450 29 H 8.127677 5.813039 7.512615 6.385695 4.189519 30 H 6.879184 5.349946 6.575787 5.180505 3.400417 31 H 9.377878 6.543727 8.543510 7.654619 5.287512 32 H 9.032752 5.933107 8.040051 7.430835 5.052067 33 H 8.891313 5.383061 7.618580 7.595279 5.364690 34 H 7.759200 5.982844 7.369910 6.080306 4.219022 35 H 7.189744 4.693828 6.290712 6.039055 4.348782 36 H 6.046221 4.718695 5.758082 4.569739 3.086869 37 H 6.658313 5.976261 6.939981 4.310631 2.212087 38 H 6.951392 5.742039 6.950133 4.761740 2.506948 39 H 8.158357 6.699106 8.096316 5.907513 3.602726 40 H 1.079201 4.721467 2.571175 3.378939 5.219238 41 H 1.077704 5.395184 3.620657 2.218010 4.525578 42 H 1.079498 4.769411 2.667374 3.312971 5.168792 21 22 23 24 25 21 H 0.000000 22 H 4.475982 0.000000 23 H 4.020690 1.749287 0.000000 24 H 3.524058 1.746893 1.759968 0.000000 25 H 3.974272 3.039402 4.242459 3.491806 0.000000 26 H 2.781300 3.572243 4.277234 3.101445 1.751402 27 H 3.113924 4.241546 4.915610 4.284203 1.750811 28 H 4.793050 2.973799 3.531085 4.204443 3.131927 29 H 4.154226 4.201346 4.291502 4.911686 3.668441 30 H 4.390009 3.478962 3.102185 4.270910 4.307410 31 H 4.132583 7.072218 6.969633 6.986680 5.403783 32 H 3.621808 5.571568 5.748367 5.746096 3.799648 33 H 2.959194 6.159246 6.219974 5.841869 4.239674 34 H 4.160597 8.019237 7.255567 7.439432 7.254488 35 H 2.979591 7.317035 6.623561 6.444208 6.495434 36 H 3.498733 7.284352 6.240654 6.486885 7.120370 37 H 4.579308 6.695629 5.713954 6.617543 6.841071 38 H 4.296561 5.347756 4.643773 5.645046 5.536937 39 H 4.813622 6.758085 6.201073 6.944444 6.266251 40 H 6.595124 6.636268 5.023478 5.653190 8.890303 41 H 6.771318 7.366400 5.632306 6.539435 9.421926 42 H 6.480007 7.633039 6.004641 6.447790 9.445736 26 27 28 29 30 26 H 0.000000 27 H 1.755506 0.000000 28 H 4.287417 3.631013 0.000000 29 H 4.381142 3.274258 1.751319 0.000000 30 H 4.918234 4.379720 1.749876 1.757410 0.000000 31 H 5.151793 3.786264 5.396760 3.796124 5.184647 32 H 3.923943 2.367968 3.804544 2.409232 3.973701 33 H 3.627896 2.515722 5.136907 3.906286 5.172996 34 H 6.480046 5.788915 6.994084 5.450488 6.058317 35 H 5.378999 5.079511 6.887751 5.598730 6.136417 36 H 6.196398 5.929040 6.806048 5.532391 5.655218 37 H 6.656993 5.911119 5.260589 3.875689 3.830779 38 H 5.729321 4.888648 3.546999 2.258692 2.174963 39 H 6.346017 5.192826 4.718707 3.052808 3.739677 40 H 8.198950 9.083926 8.255079 8.427513 7.083324 41 H 8.777715 9.372426 8.390555 8.278481 6.953206 42 H 8.512076 9.326741 8.993079 8.839696 7.714776 31 32 33 34 35 31 H 0.000000 32 H 1.749143 0.000000 33 H 1.749863 1.758051 0.000000 34 H 3.069508 4.283545 3.655510 0.000000 35 H 3.476678 4.299027 3.149776 1.752573 0.000000 36 H 4.236769 4.919512 4.318767 1.752957 1.757651 37 H 4.062080 4.301685 4.843925 3.178313 4.139459 38 H 3.974751 3.490268 4.538474 4.313433 4.892157 39 H 2.914460 3.145725 4.080733 3.404131 4.457487 40 H 9.985438 9.475203 9.393418 8.599236 7.944224 41 H 9.606745 9.317934 9.306615 7.896571 7.559312 42 H 9.723243 9.514952 9.187739 7.873464 7.207178 36 37 38 39 40 36 H 0.000000 37 H 3.010802 0.000000 38 H 4.175253 1.769901 0.000000 39 H 3.964589 1.743008 1.744167 0.000000 40 H 6.910922 7.388581 7.464533 8.801184 0.000000 41 H 6.225237 6.502477 6.888442 8.087871 1.762193 42 H 6.123485 7.164903 7.631226 8.693574 1.773570 41 42 41 H 0.000000 42 H 1.764296 0.000000 Interatomic angles: C1-C2-N3=121.5211 C2-N3-C4=119.7458 N3-C4-C5=121.7673 C2-C1-C6=120.8751 C1-C6-C7=120.7968 C6-C7-Si8=111.473 C7-Si8-C9=111.0821 C7-Si8-C10=106.6043 C9-Si8-C10=108.5249 C7-Si8-C11=110.8609 C9-Si8-C11=107.6653 C10-Si8-C11=112.1165 C6-C7-Si12=117.0512 Si8-C7-Si12=111.7093 C7-Si12-C13=108.183 C7-Si12-C14=106.6565 C13-Si12-C14=109.5519 C7-Si12-C15=113.7207 C13-Si12-C15=109.1196 C14-Si12-C15=109.529 C2-N3-C16=119.3945 C4-N3-C16=120.8589 C2-C1-H17=118.9007 C6-C1-H17=120.218 C1-C2-H18=122.1051 N3-C2-H18=116.3729 N3-C4-H19=116.8247 C5-C4-H19=121.4078 C4-C5-H20=118.4203 C6-C7-H21=107.3274 Si8-C7-H21=103.6404 Si12-C7-H21=104.3743 Si8-C9-H22=108.1739 Si8-C9-H23=113.0384 H22-C9-H23=107.0453 Si8-C9-H24=113.1488 H22-C9-H24=106.868 H23-C9-H24=108.2158 Si8-C10-H25=109.5679 Si8-C10-H26=111.5454 H25-C10-H26=107.1374 Si8-C10-H27=113.289 H25-C10-H27=107.3 H26-C10-H27=107.7307 Si8-C11-H28=108.6196 Si8-C11-H29=113.5894 H28-C11-H29=107.2714 Si8-C11-H30=112.1853 H28-C11-H30=107.0088 H29-C11-H30=107.856 Si12-C13-H31=108.9773 Si12-C13-H32=113.3954 H31-C13-H32=107.0669 Si12-C13-H33=112.0947 H31-C13-H33=107.0568 H32-C13-H33=107.9444 Si12-C14-H34=110.5536 Si12-C14-H35=111.444 H34-C14-H35=107.2844 Si12-C14-H36=112.2929 H34-C14-H36=107.2805 H35-C14-H36=107.7531 Si12-C15-H37=111.602 Si12-C15-H38=114.5943 H37-C15-H38=108.7184 Si12-C15-H39=108.3868 H37-C15-H39=106.5312 H38-C15-H39=106.5849 N3-C16-H40=109.0837 N3-C16-H41=108.804 H40-C16-H41=109.5713 N3-C16-H42=109.1206 H40-C16-H42=110.4889 H41-C16-H42=109.7429 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.799832 0.585099 -1.226569 2 6 0 -3.135490 0.529976 -0.988614 3 7 0 -3.639780 -0.173514 0.049086 4 6 0 -2.809670 -0.834571 0.871928 5 6 0 -1.457329 -0.829443 0.684724 6 6 0 -0.890188 -0.109349 -0.405661 7 6 0 0.583366 0.009780 -0.624907 8 14 0 1.292429 1.671738 0.143839 9 6 0 -0.060707 2.975066 0.306931 10 6 0 2.591733 2.306946 -1.056131 11 6 0 2.000975 1.367356 1.858390 12 14 0 1.669758 -1.518620 -0.150298 13 6 0 3.449321 -1.144610 -0.628133 14 6 0 1.034774 -2.970154 -1.170122 15 6 0 1.601409 -1.959305 1.687456 16 6 0 -5.118618 -0.210368 0.260539 17 1 0 -1.446622 1.154428 -2.059063 18 1 0 -3.844091 1.042118 -1.604357 19 1 0 -3.257837 -1.368906 1.681901 20 1 0 -0.846678 -1.363159 1.378025 21 1 0 0.743821 0.133718 -1.699697 22 1 0 0.383039 3.874005 0.732278 23 1 0 -0.865137 2.671964 0.971354 24 1 0 -0.496617 3.259490 -0.646204 25 1 0 2.994884 3.249938 -0.691369 26 1 0 2.167544 2.498653 -2.039882 27 1 0 3.427489 1.626355 -1.183474 28 1 0 2.410896 2.302471 2.236126 29 1 0 2.802449 0.634409 1.873671 30 1 0 1.240093 1.044514 2.566021 31 1 0 4.045359 -2.047587 -0.508058 32 1 0 3.908468 -0.375412 -0.013491 33 1 0 3.538135 -0.839751 -1.668177 34 1 0 1.615038 -3.867009 -0.960957 35 1 0 1.117438 -2.773177 -2.236667 36 1 0 -0.006658 -3.201483 -0.955146 37 1 0 0.835149 -2.704804 1.892589 38 1 0 1.449386 -1.109752 2.352018 39 1 0 2.550787 -2.406542 1.968125 40 1 0 -5.486221 0.799490 0.359181 41 1 0 -5.326785 -0.760170 1.163772 42 1 0 -5.583968 -0.701389 -0.580689 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5773729 0.3014523 0.2409424 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1428.8215827665 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.67131967 A.U. after 12 cycles Convg = 0.8432D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001874456 -0.007294150 -0.001859160 2 6 0.002468929 0.000069597 0.003099599 3 7 -0.002570325 -0.000003831 0.000027313 4 6 0.000717632 -0.000729472 -0.003369752 5 6 -0.014580493 0.001512126 -0.004391950 6 6 0.014896125 0.008861009 0.005880430 7 6 0.002338048 0.000535036 -0.000297303 8 14 -0.001745279 -0.001500965 0.002583858 9 6 0.000540760 0.000253533 -0.000530379 10 6 0.001122171 0.000971534 -0.001009476 11 6 -0.000728896 0.002107718 -0.002078179 12 14 -0.002307535 -0.003545358 0.001099757 13 6 -0.000060820 -0.000439207 -0.000311416 14 6 0.001520500 0.000032818 -0.000486243 15 6 0.000275299 0.001414816 0.002818309 16 6 -0.000537224 0.000095917 -0.000034489 17 1 -0.000014888 0.000355679 -0.000440902 18 1 -0.000185500 0.000007315 -0.000087207 19 1 -0.000102847 -0.000008136 0.000212507 20 1 -0.001716913 -0.000297026 -0.000707865 21 1 -0.000612610 0.002494561 0.000004880 22 1 -0.000119699 0.000069048 0.000264170 23 1 0.000352324 -0.000092652 0.000226834 24 1 -0.000539362 -0.000580714 0.000010110 25 1 -0.000226053 -0.000018834 -0.000220042 26 1 0.000212613 0.000070485 0.000452937 27 1 -0.000664542 0.000580983 0.000424422 28 1 0.000258161 0.000180735 -0.000045923 29 1 -0.001218189 0.002025085 0.000500915 30 1 -0.001453009 0.000649183 -0.000410676 31 1 0.000005176 -0.000057032 0.000098592 32 1 0.000102206 -0.000834541 -0.000006509 33 1 0.000115369 -0.000081521 -0.000176858 34 1 -0.000130037 -0.000207225 0.000260310 35 1 -0.000146073 0.000175575 0.000026371 36 1 -0.000037251 -0.000037857 -0.000118004 37 1 0.000581339 0.000433772 -0.000604115 38 1 0.000711584 -0.006582259 0.000026108 39 1 0.001447198 -0.000623025 -0.001048647 40 1 0.000057922 0.000105580 0.000075811 41 1 -0.000081778 -0.000048532 0.000109524 42 1 0.000181511 -0.000019770 0.000032338 ------------------------------------------------------------------- Cartesian Forces: Max 0.014896125 RMS 0.002516682 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.005034( 1) 3 N 2 -0.020090( 2) 1 -0.074070( 42) 4 C 3 -0.009781( 3) 2 -0.082485( 43) 1 0.003249( 82) 0 5 C 4 0.004221( 4) 3 -0.045439( 44) 2 0.002989( 83) 0 6 C 1 0.008585( 5) 2 -0.031018( 45) 3 0.001232( 84) 0 7 C 6 -0.001578( 6) 1 -0.004331( 46) 2 0.000242( 85) 0 8 Si 7 0.004900( 7) 6 -0.015939( 47) 1 -0.031405( 86) 0 9 C 8 -0.000323( 8) 7 -0.002168( 48) 6 0.000246( 87) 0 10 C 8 -0.000059( 9) 7 0.005226( 49) 6 0.000123( 88) 0 11 C 8 -0.000232( 10) 7 0.023147( 50) 6 0.000016( 89) 0 12 Si 7 0.005536( 11) 6 -0.019167( 51) 1 0.042846( 90) 0 13 C 12 0.000251( 12) 7 0.004156( 52) 6 -0.003939( 91) 0 14 C 12 -0.000091( 13) 7 0.003175( 53) 6 -0.001347( 92) 0 15 C 12 0.000964( 14) 7 0.015574( 54) 6 0.016877( 93) 0 16 C 3 0.000196( 15) 2 -0.001057( 55) 1 -0.000261( 94) 0 17 H 1 0.000226( 16) 2 0.000765( 56) 3 0.000629( 95) 0 18 H 2 0.000111( 17) 1 -0.000349( 57) 6 -0.000011( 96) 0 19 H 4 0.000035( 18) 3 -0.000471( 58) 2 0.000016( 97) 0 20 H 5 -0.001252( 19) 4 0.002782( 59) 3 0.000457( 98) 0 21 H 7 -0.000673( 20) 6 0.000685( 60) 1 0.004847( 99) 0 22 H 9 -0.000020( 21) 8 0.000612( 61) 7 -0.000022( 100) 0 23 H 9 0.000370( 22) 8 -0.000446( 62) 7 0.000007( 101) 0 24 H 9 0.000687( 23) 8 -0.000764( 63) 7 0.000251( 102) 0 25 H 10 0.000098( 24) 8 0.000608( 64) 7 -0.000101( 103) 0 26 H 10 -0.000118( 25) 8 -0.000996( 65) 7 0.000157( 104) 0 27 H 10 -0.000890( 26) 8 0.000833( 66) 7 -0.000108( 105) 0 28 H 11 0.000140( 27) 8 0.000584( 67) 7 0.000064( 106) 0 29 H 11 -0.001977( 28) 8 0.001077( 68) 7 0.002419( 107) 0 30 H 11 -0.001110( 29) 8 -0.001109( 69) 7 -0.002067( 108) 0 31 H 13 -0.000012( 30) 12 -0.000214( 70) 7 0.000087( 109) 0 32 H 13 -0.000765( 31) 12 0.000509( 71) 7 0.000460( 110) 0 33 H 13 -0.000033( 32) 12 0.000357( 72) 7 -0.000269( 111) 0 34 H 14 -0.000106( 33) 12 0.000683( 73) 7 0.000151( 112) 0 35 H 14 0.000047( 34) 12 -0.000385( 74) 7 -0.000239( 113) 0 36 H 14 -0.000116( 35) 12 0.000111( 75) 7 0.000035( 114) 0 37 H 15 -0.000417( 36) 12 0.001572( 76) 7 0.000699( 115) 0 38 H 15 -0.006423( 37) 12 0.001924( 77) 7 0.002440( 116) 0 39 H 15 0.001767( 38) 12 0.000622( 78) 7 -0.001182( 117) 0 40 H 16 0.000076( 39) 3 0.000104( 79) 2 -0.000210( 118) 0 41 H 16 -0.000040( 40) 3 0.000271( 80) 2 -0.000082( 119) 0 42 H 16 -0.000050( 41) 3 0.000091( 81) 2 0.000333( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.082484870 RMS 0.013145117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 8 out of a maximum of 130 on scan point 10 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 2 3 4 6 7 8 5 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.91426. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.56589 -0.00503 0.00110 0.00000 0.00110 2.56698 r2 2.55360 -0.02009 -0.00208 0.00000 -0.00208 2.55152 r3 2.53755 -0.00978 -0.00208 0.00000 -0.00208 2.53547 r4 2.57994 0.00422 0.00094 0.00000 0.00094 2.58088 r5 2.66150 0.00858 0.00204 0.00000 0.00204 2.66354 r6 2.82425 -0.00158 0.00448 0.00000 0.00448 2.82874 r7 3.71072 0.00490 0.00546 0.00000 0.00546 3.71618 r8 3.56364 -0.00032 0.00082 0.00000 0.00082 3.56447 r9 3.55128 -0.00006 0.00005 0.00000 0.00005 3.55134 r10 3.55267 -0.00023 0.00027 0.00000 0.00027 3.55294 r11 3.65529 0.00554 0.00440 0.00000 0.00440 3.65969 r12 3.55301 0.00025 0.00001 0.00000 0.00001 3.55302 r13 3.56062 -0.00009 0.00136 0.00000 0.00136 3.56197 r14 3.57364 0.00096 0.00120 0.00000 0.00120 3.57484 r15 2.82388 0.00020 0.00016 0.00000 0.00016 2.82405 r16 2.01939 0.00023 -0.00015 0.00000 -0.00015 2.01924 r17 2.02081 0.00011 0.00013 0.00000 0.00013 2.02094 r18 2.01982 0.00004 0.00000 0.00000 0.00000 2.01982 r19 2.01627 -0.00125 -0.00204 0.00000 -0.00204 2.01423 r20 2.06688 -0.00067 -0.00127 0.00000 -0.00127 2.06561 r21 2.05791 -0.00002 -0.00049 0.00000 -0.00049 2.05742 r22 2.05315 0.00037 0.00097 0.00000 0.00097 2.05412 r23 2.05223 0.00069 0.00129 0.00000 0.00129 2.05351 r24 2.05695 0.00010 -0.00002 0.00000 -0.00002 2.05693 r25 2.05664 -0.00012 0.00012 0.00000 0.00012 2.05675 r26 2.05095 -0.00089 -0.00078 0.00000 -0.00078 2.05017 r27 2.05725 0.00014 0.00015 0.00000 0.00015 2.05740 r28 2.05260 -0.00198 -0.00144 0.00000 -0.00144 2.05116 r29 2.05617 -0.00111 -0.00116 0.00000 -0.00116 2.05501 r30 2.05715 -0.00001 -0.00013 0.00000 -0.00013 2.05703 r31 2.05300 -0.00077 -0.00021 0.00000 -0.00021 2.05279 r32 2.05496 -0.00003 -0.00006 0.00000 -0.00006 2.05490 r33 2.05694 -0.00011 -0.00047 0.00000 -0.00047 2.05648 r34 2.05551 0.00005 0.00036 0.00000 0.00036 2.05587 r35 2.05651 -0.00012 -0.00006 0.00000 -0.00006 2.05646 r36 2.05711 -0.00042 -0.00117 0.00000 -0.00117 2.05595 r37 2.05841 -0.00642 -0.00994 0.00000 -0.00994 2.04847 r38 2.05287 0.00177 0.00523 0.00000 0.00523 2.05810 r39 2.03939 0.00008 0.00037 0.00000 0.00037 2.03976 r40 2.03656 -0.00004 0.00007 0.00000 0.00007 2.03664 r41 2.03996 -0.00005 -0.00046 0.00000 -0.00046 2.03950 a1 2.12094 -0.07407 -0.00337 0.00000 -0.00337 2.11757 a2 2.08996 -0.08248 -0.00478 0.00000 -0.00478 2.08518 a3 2.12524 -0.04544 -0.00150 0.00000 -0.00150 2.12373 a4 2.10967 -0.03102 0.00187 0.00000 0.00187 2.11154 a5 2.10830 -0.00433 -0.00765 0.00000 -0.00765 2.10065 a6 1.94557 -0.01594 -0.01191 0.00000 -0.01191 1.93366 a7 1.93875 -0.00217 -0.00755 0.00000 -0.00755 1.93120 a8 1.86060 0.00523 0.00571 0.00000 0.00571 1.86631 a9 1.93489 0.02315 0.02561 0.00000 0.02561 1.96050 a10 2.04293 -0.01917 -0.01246 0.00000 -0.01246 2.03047 a11 1.88815 0.00416 0.00215 0.00000 0.00215 1.89030 a12 1.86151 0.00318 -0.00033 0.00000 -0.00033 1.86117 a13 1.98480 0.01557 0.01532 0.00000 0.01532 2.00012 a14 2.08383 -0.00106 -0.00014 0.00000 -0.00014 2.08369 a15 2.07521 0.00076 -0.00042 0.00000 -0.00042 2.07479 a16 2.13114 -0.00035 0.00029 0.00000 0.00029 2.13142 a17 2.03898 -0.00047 0.00015 0.00000 0.00015 2.03912 a18 2.06682 0.00278 -0.00228 0.00000 -0.00228 2.06455 a19 1.87322 0.00068 -0.00195 0.00000 -0.00195 1.87126 a20 1.88799 0.00061 0.00175 0.00000 0.00175 1.88974 a21 1.97289 -0.00045 -0.00331 0.00000 -0.00331 1.96958 a22 1.97482 -0.00076 0.00081 0.00000 0.00081 1.97563 a23 1.91232 0.00061 0.00019 0.00000 0.00019 1.91251 a24 1.94684 -0.00100 -0.00043 0.00000 -0.00043 1.94641 a25 1.97727 0.00083 0.00077 0.00000 0.00077 1.97804 a26 1.89577 0.00058 -0.00058 0.00000 -0.00058 1.89519 a27 1.98251 0.00108 0.00097 0.00000 0.00097 1.98348 a28 1.95800 -0.00111 0.00005 0.00000 0.00005 1.95806 a29 1.90201 -0.00021 -0.00078 0.00000 -0.00078 1.90123 a30 1.97912 0.00051 0.00020 0.00000 0.00020 1.97932 a31 1.95642 0.00036 0.00068 0.00000 0.00068 1.95710 a32 1.92952 0.00068 0.00016 0.00000 0.00016 1.92969 a33 1.94507 -0.00038 0.00006 0.00000 0.00006 1.94513 a34 1.95988 0.00011 0.00156 0.00000 0.00156 1.96144 a35 1.94782 0.00157 0.00273 0.00000 0.00273 1.95055 a36 2.00005 0.00192 0.00523 0.00000 0.00523 2.00528 a37 1.89171 0.00062 -0.00167 0.00000 -0.00167 1.89003 a38 1.90387 0.00010 0.00016 0.00000 0.00016 1.90403 a39 1.89899 0.00027 0.00067 0.00000 0.00067 1.89966 a40 1.90451 0.00009 -0.00104 0.00000 -0.00104 1.90347 d1 0.00266 0.00325 0.00177 0.00000 0.00177 0.00443 d2 -0.01112 0.00299 0.00381 0.00000 0.00381 -0.00731 d3 0.01609 0.00123 -0.00107 0.00000 -0.00107 0.01502 d4 3.19804 0.00024 -0.00306 0.00000 -0.00306 3.19498 d6 5.87435 0.00025 -0.00662 0.00000 -0.00662 5.86773 d7 3.81394 0.00012 -0.00449 0.00000 -0.00449 3.80946 d8 1.67974 0.00002 0.00081 0.00000 0.00081 1.68055 d10 3.07813 -0.00394 -0.00229 0.00000 -0.00229 3.07585 d11 1.02263 -0.00135 0.00273 0.00000 0.00273 1.02536 d12 5.19683 0.01688 0.01622 0.00000 0.01622 5.21304 d13 3.14985 -0.00026 -0.00735 0.00000 -0.00735 3.14250 d14 3.14201 0.00063 -0.00015 0.00000 -0.00015 3.14186 d15 3.15144 -0.00001 -0.00071 0.00000 -0.00071 3.15072 d16 3.13293 0.00002 0.00095 0.00000 0.00095 3.13389 d17 3.12867 0.00046 0.00189 0.00000 0.00189 3.13056 d18 5.70423 0.00485 0.00168 0.00000 0.00168 5.70591 d19 3.14544 -0.00002 0.00726 0.00000 0.00726 3.15269 d20 1.07983 0.00001 0.00822 0.00000 0.00822 1.08805 d21 5.20836 0.00025 0.00865 0.00000 0.00865 5.21700 d22 3.10850 -0.00010 0.00496 0.00000 0.00496 3.11347 d23 1.04096 0.00016 0.00547 0.00000 0.00547 1.04643 d24 5.19897 -0.00011 0.00496 0.00000 0.00496 5.20394 d25 3.11063 0.00006 0.01416 0.00000 0.01416 3.12479 d26 1.02891 0.00242 0.01778 0.00000 0.01778 1.04669 d27 5.17157 -0.00207 0.01255 0.00000 0.01255 5.18411 d28 3.29017 0.00009 0.00216 0.00000 0.00216 3.29232 d29 1.21079 0.00046 0.00287 0.00000 0.00287 1.21366 d30 5.35520 -0.00027 0.00197 0.00000 0.00197 5.35717 d31 3.12810 0.00015 0.00078 0.00000 0.00078 3.12888 d32 1.04730 -0.00024 -0.00006 0.00000 -0.00006 1.04723 d33 5.21857 0.00004 0.00062 0.00000 0.00062 5.21919 d34 1.62241 0.00070 0.00028 0.00000 0.00028 1.62269 d35 -0.54378 0.00244 0.00021 0.00000 0.00021 -0.54358 d36 3.66459 -0.00118 -0.00581 0.00000 -0.00581 3.65878 d37 -0.99213 -0.00021 -0.08650 0.00000 -0.08650 -1.07863 d38 3.20559 -0.00008 -0.08886 0.00000 -0.08886 3.11674 d39 1.11612 0.00033 -0.08498 0.00000 -0.08498 1.03114 d5 7.67369 -0.03140 -0.04300 0.00000 -0.04300 7.63069 d9 3.66519 0.04285 0.00000 0.00000 0.00000 3.66519 Item Value Threshold Converged? Maximum Force 0.082485 0.002500 NO RMS Force 0.012602 0.001667 NO Maximum Displacement 0.088857 0.010000 NO RMS Displacement 0.015154 0.006667 NO Predicted change in Energy=-1.770247D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.358389( 1) 3 3 N 2 1.350206( 2) 1 121.328( 42) 4 4 C 3 1.341712( 3) 2 119.472( 43) 1 0.254( 82) 0 5 5 C 4 1.365741( 4) 3 121.681( 44) 2 -0.419( 83) 0 6 6 C 1 1.409484( 5) 2 120.982( 45) 3 0.861( 84) 0 7 7 C 6 1.496902( 6) 1 120.358( 46) 2 183.059( 85) 0 8 8 Si 7 1.966519( 7) 6 110.791( 47) 1 437.206( 86) 0 9 9 C 8 1.886234( 8) 7 110.649( 48) 6 336.196( 87) 0 10 10 C 8 1.879286( 9) 7 106.932( 49) 6 218.266( 88) 0 11 11 C 8 1.880133( 10) 7 112.328( 50) 6 96.288( 89) 0 12 12 Si 7 1.936626( 11) 6 116.337( 51) 1 210.000( 90) 0 13 13 C 12 1.880179( 12) 7 108.306( 52) 6 176.233( 91) 0 14 14 C 12 1.884916( 13) 7 106.637( 53) 6 58.749( 92) 0 15 15 C 12 1.891722( 14) 7 114.598( 54) 6 298.685( 93) 0 16 16 C 3 1.494421( 15) 2 119.386( 55) 1 180.052( 94) 0 17 17 H 1 1.068537( 16) 2 118.876( 56) 3 180.015( 95) 0 18 18 H 2 1.069437( 17) 1 122.122( 57) 6 180.523( 96) 0 19 19 H 4 1.068843( 18) 3 116.833( 58) 2 179.559( 97) 0 20 20 H 5 1.065886( 19) 4 118.290( 59) 3 179.368( 98) 0 21 21 H 7 1.093071( 20) 6 107.215( 60) 1 326.925( 99) 0 22 22 H 9 1.088741( 21) 8 108.274( 61) 7 180.636(100) 0 23 23 H 9 1.086992( 22) 8 112.849( 62) 7 62.341(101) 0 24 24 H 9 1.086673( 23) 8 113.195( 63) 7 298.912(102) 0 25 25 H 10 1.088483( 24) 8 109.579( 64) 7 178.388(103) 0 26 26 H 10 1.088387( 25) 8 111.521( 65) 7 59.956(104) 0 27 27 H 10 1.084904( 26) 8 113.333( 66) 7 298.164(105) 0 28 28 H 11 1.088730( 27) 8 108.586( 67) 7 179.037(106) 0 29 29 H 11 1.085427( 28) 8 113.645( 68) 7 59.971(107) 0 30 30 H 11 1.087462( 29) 8 112.188( 69) 7 297.028(108) 0 31 31 H 13 1.088532( 30) 12 108.933( 70) 7 188.636(109) 0 32 32 H 13 1.086288( 31) 12 113.407( 71) 7 69.538(110) 0 33 33 H 13 1.087408( 32) 12 112.134( 72) 7 306.943(111) 0 34 34 H 14 1.088240( 33) 12 110.563( 73) 7 179.272(112) 0 35 35 H 14 1.087918( 34) 12 111.448( 74) 7 60.002(113) 0 36 36 H 14 1.088230( 35) 12 112.382( 75) 7 299.038(114) 0 37 37 H 15 1.087960( 36) 12 111.758( 76) 7 92.974(115) 0 38 38 H 15 1.084005( 37) 12 114.894( 77) 7 -31.145(116) 0 39 39 H 15 1.089098( 38) 12 108.291( 78) 7 209.632(117) 0 40 40 H 16 1.079396( 39) 3 109.093( 79) 2 -61.801(118) 0 41 41 H 16 1.077742( 40) 3 108.842( 80) 2 178.576(119) 0 42 42 H 16 1.079256( 41) 3 109.061( 81) 2 59.080(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.358389 3 7 0 1.153351 0.000000 2.060412 4 6 0 2.324556 0.005177 1.405857 5 6 0 2.383708 0.001983 0.041401 6 6 0 1.208252 -0.018149 -0.725564 7 6 0 1.193936 0.050996 -2.220800 8 14 0 0.856662 1.889656 -2.831351 9 6 0 -0.046810 2.876790 -1.501995 10 6 0 -0.254940 1.769528 -4.341857 11 6 0 2.445051 2.810586 -3.236084 12 14 0 2.650522 -0.838521 -3.136026 13 6 0 2.349618 -0.711876 -4.987644 14 6 0 2.587255 -2.649823 -2.618252 15 6 0 4.368234 -0.157921 -2.729994 16 6 0 1.102719 -0.001176 3.553974 17 1 0 -0.935678 0.000248 -0.516021 18 1 0 -0.905713 0.005332 1.927028 19 1 0 3.210983 0.012306 2.003036 20 1 0 3.343151 0.016769 -0.422674 21 1 0 0.292568 -0.466031 -2.559952 22 1 0 -0.223273 3.881175 -1.883345 23 1 0 0.531140 2.980373 -0.587230 24 1 0 -1.017990 2.461623 -1.246450 25 1 0 -0.493142 2.769461 -4.699893 26 1 0 -1.198207 1.280654 -4.105561 27 1 0 0.198637 1.231336 -5.167468 28 1 0 2.187977 3.810292 -3.582251 29 1 0 3.031959 2.342523 -4.020053 30 1 0 3.083317 2.931437 -2.363969 31 1 0 3.074600 -1.336207 -5.506791 32 1 0 2.462328 0.296660 -5.375167 33 1 0 1.361833 -1.070117 -5.267642 34 1 0 3.376566 -3.215549 -3.109383 35 1 0 1.640292 -3.109345 -2.893330 36 1 0 2.717877 -2.778992 -1.545639 37 1 0 4.835290 -0.703331 -1.912656 38 1 0 4.396301 0.900283 -2.496575 39 1 0 5.008296 -0.304970 -3.598805 40 1 0 0.608611 0.897284 3.891202 41 1 0 2.110024 -0.026349 3.936376 42 1 0 0.567331 -0.876800 3.887796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358389 0.000000 3 N 2.361253 1.350206 0.000000 4 C 2.716620 2.325047 1.341712 0.000000 5 C 2.384069 2.723330 2.364358 1.365741 0.000000 6 C 1.409484 2.408955 2.786576 2.406166 1.403687 7 C 2.521912 3.773418 4.281708 3.799084 2.556465 8 Si 3.510159 4.675317 5.252444 4.864145 3.761368 9 C 3.245628 4.057082 4.733609 4.724949 4.068661 10 C 4.695524 5.974029 6.789960 6.542396 5.412913 11 C 4.934563 5.914968 6.133576 5.425168 4.316702 12 Si 4.190829 5.284709 5.472440 4.631066 3.297526 13 C 5.559143 6.804382 7.184213 6.433634 5.079572 14 C 4.535492 5.434071 5.564848 4.828197 3.761284 15 C 5.153569 5.985089 5.771343 4.616111 3.412410 16 C 3.721118 2.456946 1.494421 2.471302 3.738865 17 H 1.068537 2.094972 3.316934 3.784543 3.365865 18 H 2.129268 1.069437 2.063387 3.272043 3.791556 19 H 3.784536 3.275077 2.058468 1.068843 2.128968 20 H 3.369806 3.788023 3.310773 2.093130 1.065886 21 H 2.618422 3.956789 4.722911 4.480920 3.370302 22 H 4.319764 5.061839 5.701915 5.686268 5.054615 23 H 3.083760 3.598634 4.034821 4.005063 3.563425 24 H 2.941008 3.725732 4.659361 4.923563 4.390893 25 H 5.477417 6.679513 7.488830 7.270548 6.197989 26 H 4.464460 5.738513 6.722285 6.664265 5.626936 27 H 5.315860 6.643979 7.393911 7.016523 5.780844 28 H 5.669047 6.611770 6.886830 6.275251 5.260455 29 H 5.553469 6.603623 6.781492 5.950135 4.732205 30 H 4.867085 5.652974 5.647409 4.832215 3.854472 31 H 6.446965 7.639981 7.920808 7.081424 5.748958 32 H 5.919754 7.175782 7.555743 6.788684 5.425147 33 H 5.545069 6.848652 7.408710 6.827787 5.511766 34 H 5.604392 6.457704 6.481451 5.645102 4.611476 35 H 4.553015 5.516856 5.868960 5.352707 4.341161 36 H 4.183139 4.852116 4.813953 4.076472 3.219346 37 H 5.247186 5.880004 5.462290 4.221172 3.213418 38 H 5.135256 5.915972 5.665100 4.508028 3.361368 39 H 6.174741 7.053354 6.854220 5.687291 4.498197 40 H 4.039428 2.755116 2.110368 3.149169 4.332840 41 H 4.466313 3.331503 2.105982 2.539793 3.904682 42 H 4.025618 2.736520 2.109865 3.166346 4.343529 6 7 8 9 10 6 C 0.000000 7 C 1.496902 0.000000 8 Si 2.863158 1.966519 0.000000 9 C 3.249414 3.168792 1.886234 0.000000 10 C 4.291188 3.090546 1.879286 3.055185 0.000000 11 C 3.979211 3.195532 1.880133 3.036580 3.097819 12 Si 2.926342 1.936626 3.279286 4.873314 4.086277 13 C 4.466464 3.094026 3.694116 5.547174 3.654878 14 C 3.522730 3.064919 4.862843 6.223164 5.529878 15 C 3.744698 3.221659 4.066200 5.496368 5.261834 16 C 4.280873 5.775730 6.663945 5.930171 8.205046 17 H 2.154225 2.728389 3.484695 3.168079 4.269751 18 H 3.391998 4.649204 5.412838 4.554250 6.544831 19 H 3.384836 4.680894 5.695487 5.577071 7.440303 20 H 2.156560 2.802419 3.935996 4.564700 5.601644 21 H 2.098583 1.093071 2.437441 3.522626 2.910786 22 H 4.312128 4.097881 2.455834 1.088741 3.241040 23 H 3.077133 3.418933 2.516288 1.086992 4.022597 24 H 3.372943 3.413663 2.520590 1.086673 3.262328 25 H 5.144006 4.047491 2.467281 3.230679 1.088483 26 H 4.347679 3.284316 2.493387 3.263728 1.088387 27 H 4.723457 3.326661 2.514722 4.025351 1.084904 28 H 4.876216 4.119948 2.454607 3.192674 3.272547 29 H 4.444360 3.444813 2.519925 4.013088 3.351952 30 H 3.860090 3.447781 2.502348 3.247103 4.050436 31 H 5.299119 4.032240 4.741669 6.597797 4.699841 32 H 4.826035 3.408694 3.403940 5.287183 3.258929 33 H 4.664836 3.250897 3.866649 5.634043 3.396266 34 H 4.539553 4.027873 5.700030 7.170759 6.289501 35 H 3.800179 3.261792 5.060428 6.373064 5.430796 36 H 3.251730 3.284368 5.187818 6.295496 6.111097 37 H 3.877379 3.731410 4.837052 6.068015 6.158449 38 H 3.760804 3.324527 3.690526 4.963567 5.078847 39 H 4.772642 4.071234 4.758302 6.330426 5.705902 40 H 4.744693 6.198014 6.799930 5.782265 8.324048 41 H 4.748363 6.225433 7.144517 6.531158 8.794735 42 H 4.736154 6.210345 7.272134 6.596700 8.683684 11 12 13 14 15 11 C 0.000000 12 Si 3.656257 0.000000 13 C 3.935074 1.880179 0.000000 14 C 5.497090 1.884916 3.070200 0.000000 15 C 3.573064 1.891722 3.078743 3.064956 0.000000 16 C 7.470793 6.917582 8.661356 6.878630 7.083531 17 H 5.169726 4.519822 5.594257 4.883985 5.749624 18 H 6.764230 6.244471 7.676215 6.317456 7.037686 19 H 5.988773 5.239082 7.080678 5.369569 4.875426 20 H 4.065375 2.928060 4.728317 3.535909 2.530818 21 H 3.978260 2.455719 3.191486 3.168270 4.090831 22 H 3.177423 5.665990 6.111675 7.147943 6.173576 23 H 3.272356 5.056886 6.025215 6.328646 5.400335 24 H 4.009124 5.283884 5.950497 6.403632 6.170439 25 H 3.282896 5.034465 4.503753 6.571964 6.006916 26 H 4.045987 4.499290 4.163569 5.656010 5.911594 27 H 3.357179 3.797737 2.904330 5.221819 5.025620 28 H 1.088730 4.693030 4.738276 6.543838 4.607231 29 H 1.085427 3.323559 3.275847 5.204453 3.114820 30 H 1.087462 3.872463 4.549254 5.609028 3.365875 31 H 4.769521 2.459280 1.088532 3.210413 3.282141 32 H 3.300878 2.517500 1.086288 4.037072 3.291817 33 H 4.512255 2.501628 1.087408 3.319096 4.038590 34 H 6.099022 2.485580 3.294065 1.088240 3.236731 35 H 5.984204 2.497220 3.261465 1.087918 4.022344 36 H 5.845975 2.509839 4.031871 1.088230 3.316081 37 H 4.451103 2.507613 3.954010 3.056201 1.087960 38 H 2.829047 2.545600 3.604634 3.986315 1.084005 39 H 4.050737 2.461288 3.027047 3.510165 1.089098 40 H 7.604698 7.520927 9.189908 7.672678 7.686901 41 H 7.720403 7.139372 8.953518 7.076264 7.039696 42 H 8.238466 7.326338 9.054126 7.039344 7.665429 16 17 18 19 20 16 C 0.000000 17 H 4.551914 0.000000 18 H 2.584724 2.443238 0.000000 19 H 2.617320 4.851865 4.117404 0.000000 20 H 4.564382 4.279879 4.855314 2.429312 0.000000 21 H 6.184862 2.429744 4.668089 5.437537 3.755943 22 H 6.811413 4.175966 5.477849 6.470411 5.457708 23 H 5.134775 3.322314 4.151736 4.764500 4.088696 24 H 5.797142 2.568787 4.014590 5.868775 5.067096 25 H 8.851527 5.036781 7.192129 8.139515 6.370955 26 H 8.099742 3.820099 6.172855 7.639674 5.982056 27 H 8.854377 4.943501 7.283856 7.872509 5.820328 28 H 8.162769 5.803053 7.375690 6.831301 5.070323 29 H 8.159705 5.788492 7.505698 6.460617 4.295010 30 H 6.895291 5.306515 6.548825 5.254365 3.511614 31 H 9.368462 6.540354 8.538401 7.631159 5.267913 32 H 9.036969 5.936801 8.046778 7.421538 5.037994 33 H 8.889920 5.385364 7.619819 7.579826 5.346088 34 H 7.739696 5.971794 7.353736 6.048412 4.203260 35 H 7.177564 4.685808 6.278472 6.015495 4.333181 36 H 6.027524 4.704546 5.739537 4.541761 3.077060 37 H 6.656512 5.979104 6.942946 4.299204 2.228244 38 H 6.947622 5.758703 6.962798 4.737086 2.488130 39 H 8.155247 6.702801 8.099791 5.891657 3.600560 40 H 1.079396 4.755325 2.635666 3.334770 5.182908 41 H 1.077742 5.394520 3.623969 2.225176 4.530317 42 H 1.079256 4.735172 2.606266 3.366263 5.204209 21 22 23 24 25 21 H 0.000000 22 H 4.429683 0.000000 23 H 3.978221 1.749427 0.000000 24 H 3.466122 1.747095 1.761669 0.000000 25 H 3.957915 3.040014 4.243541 3.506637 0.000000 26 H 2.768072 3.556889 4.272978 3.098658 1.751255 27 H 3.112719 4.240887 4.914089 4.285810 1.750146 28 H 4.787965 2.950498 3.521935 4.189643 3.085589 29 H 4.186183 4.186826 4.294790 4.910107 3.615356 30 H 4.401076 3.473693 3.110113 4.276715 4.274791 31 H 4.144969 7.157263 7.021690 7.023056 5.498761 32 H 3.635243 5.679263 5.818603 5.817730 3.912230 33 H 2.973186 6.203332 6.245220 5.857195 4.301817 34 H 4.168065 8.051428 7.269604 7.417069 7.302376 35 H 2.985735 7.304815 6.605527 6.388612 6.509652 36 H 3.501535 7.288500 6.234634 6.442846 7.144599 37 H 4.594739 6.826977 5.818259 6.687425 6.944146 38 H 4.325673 5.531928 4.786632 5.771927 5.679356 39 H 4.831484 6.916352 6.317276 7.035888 6.397682 40 H 6.601204 6.552940 4.939799 5.611457 8.861479 41 H 6.760084 7.387974 5.656524 6.544934 9.443420 42 H 6.466659 7.521266 5.908041 6.326040 9.389794 26 27 28 29 30 26 H 0.000000 27 H 1.755349 0.000000 28 H 4.259010 3.622348 0.000000 29 H 4.362245 3.252539 1.748806 0.000000 30 H 4.908123 4.367073 1.748780 1.758429 0.000000 31 H 5.202719 3.870218 5.565646 3.968030 5.300018 32 H 3.997456 2.457856 3.954166 2.519200 4.049073 33 H 3.664745 2.580649 5.228906 3.998989 5.235194 34 H 6.491282 5.840354 7.141344 5.642715 6.198957 35 H 5.366439 5.107993 6.975382 5.738389 6.233265 36 H 6.194323 5.962126 6.917171 5.696603 5.780329 37 H 6.719235 5.986259 5.492596 4.119509 4.060127 38 H 5.833698 4.986346 3.810976 2.502493 2.422209 39 H 6.425860 5.287131 4.988973 3.330552 3.962914 40 H 8.207300 9.074093 8.175115 8.399362 7.027738 41 H 8.793486 9.386967 8.441306 8.352622 7.027812 42 H 8.465547 9.304729 8.966434 8.886648 7.740634 31 32 33 34 35 31 H 0.000000 32 H 1.748844 0.000000 33 H 1.749733 1.758047 0.000000 34 H 3.061155 4.278459 3.649672 0.000000 35 H 3.468636 4.293731 3.142188 1.752884 0.000000 36 H 4.230792 4.918356 4.314211 1.752069 1.756870 37 H 4.051959 4.315080 4.843075 3.141858 4.118087 38 H 3.976201 3.520071 4.557333 4.284327 4.881610 39 H 2.905691 3.162178 4.082543 3.372469 4.439106 40 H 9.969546 9.469034 9.398001 8.578179 7.946528 41 H 9.582251 9.323802 9.293180 7.836954 7.508022 42 H 9.734255 9.527356 9.191880 7.894432 7.219361 36 37 38 39 40 36 H 0.000000 37 H 2.987726 0.000000 38 H 4.154329 1.762172 0.000000 39 H 3.947441 1.741184 1.744156 0.000000 40 H 6.893711 7.356055 7.426324 8.769426 0.000000 41 H 6.164335 6.488186 6.889744 8.078153 1.763343 42 H 6.145356 7.203528 7.653707 8.723437 1.774568 41 42 41 H 0.000000 42 H 1.762251 0.000000 Interatomic angles: C1-C2-N3=121.3281 C2-N3-C4=119.472 N3-C4-C5=121.681 C2-C1-C6=120.9823 C1-C6-C7=120.3584 C6-C7-Si8=110.7907 C7-Si8-C9=110.6494 C7-Si8-C10=106.9315 C9-Si8-C10=108.4575 C7-Si8-C11=112.3283 C9-Si8-C11=107.4594 C10-Si8-C11=110.9776 C6-C7-Si12=116.3371 Si8-C7-Si12=114.3129 C7-Si12-C13=108.3065 C7-Si12-C14=106.6373 C13-Si12-C14=109.2613 C7-Si12-C15=114.5984 C13-Si12-C15=109.4182 C14-Si12-C15=108.4965 C2-N3-C16=119.3865 C4-N3-C16=121.1412 C2-C1-H17=118.8765 C6-C1-H17=120.1358 C1-C2-H18=122.1216 N3-C2-H18=116.5495 N3-C4-H19=116.8333 C5-C4-H19=121.4857 C4-C5-H20=118.2899 C6-C7-H21=107.2155 Si8-C7-H21=101.7996 Si12-C7-H21=104.8524 Si8-C9-H22=108.2742 Si8-C9-H23=112.8487 H22-C9-H23=107.0398 Si8-C9-H24=113.1954 H22-C9-H24=106.856 H23-C9-H24=108.2818 Si8-C10-H25=109.579 Si8-C10-H26=111.5211 H25-C10-H26=107.1207 Si8-C10-H27=113.3334 H25-C10-H27=107.271 H26-C10-H27=107.7419 Si8-C11-H28=108.5863 Si8-C11-H29=113.6451 H28-C11-H29=107.097 Si8-C11-H30=112.1883 H28-C11-H30=106.9499 H29-C11-H30=108.0471 Si12-C13-H31=108.9326 Si12-C13-H32=113.4066 H31-C13-H32=107.0532 Si12-C13-H33=112.1336 H31-C13-H33=107.0522 H32-C13-H33=107.9543 Si12-C14-H34=110.5628 Si12-C14-H35=111.4477 H34-C14-H35=107.3161 Si12-C14-H36=112.3822 H34-C14-H36=107.2214 H35-C14-H36=107.6718 Si12-C15-H37=111.7583 Si12-C15-H38=114.8941 H37-C15-H38=108.4513 Si12-C15-H39=108.2908 H37-C15-H39=106.2197 H38-C15-H39=106.7601 N3-C16-H40=109.0927 N3-C16-H41=108.8424 H40-C16-H41=109.6597 N3-C16-H42=109.0611 H40-C16-H42=110.5855 H41-C16-H42=109.5697 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.775883 0.593968 -1.195103 2 6 0 -3.114441 0.536340 -0.971129 3 7 0 -3.625363 -0.189367 0.046398 4 6 0 -2.796370 -0.864173 0.857322 5 6 0 -1.442771 -0.844523 0.676677 6 6 0 -0.872656 -0.118754 -0.380945 7 6 0 0.603091 0.008379 -0.597104 8 14 0 1.273779 1.701941 0.143990 9 6 0 -0.112371 2.976762 0.250276 10 6 0 2.579962 2.341096 -1.046424 11 6 0 1.982746 1.494037 1.872876 12 14 0 1.674363 -1.540024 -0.143950 13 6 0 3.460164 -1.179059 -0.608374 14 6 0 1.034104 -2.966180 -1.197067 15 6 0 1.588741 -2.051733 1.675235 16 6 0 -5.105137 -0.223115 0.252365 17 1 0 -1.414098 1.180640 -2.011620 18 1 0 -3.816444 1.062964 -1.582320 19 1 0 -3.245363 -1.418694 1.653148 20 1 0 -0.834047 -1.391982 1.359214 21 1 0 0.761664 0.154930 -1.668636 22 1 0 0.302350 3.899224 0.653300 23 1 0 -0.916287 2.671708 0.915267 24 1 0 -0.544005 3.221322 -0.716544 25 1 0 2.961734 3.296275 -0.690506 26 1 0 2.166786 2.510934 -2.038909 27 1 0 3.428950 1.673866 -1.151493 28 1 0 2.349848 2.459920 2.215859 29 1 0 2.816258 0.800434 1.921085 30 1 0 1.231461 1.168149 2.588376 31 1 0 4.044007 -2.091648 -0.502498 32 1 0 3.926588 -0.427515 0.022224 33 1 0 3.557427 -0.856430 -1.642253 34 1 0 1.604314 -3.872105 -1.001037 35 1 0 1.126203 -2.749044 -2.259110 36 1 0 -0.010933 -3.193361 -0.995742 37 1 0 0.820401 -2.802545 1.847259 38 1 0 1.433309 -1.235909 2.371897 39 1 0 2.535480 -2.518181 1.944021 40 1 0 -5.455335 0.776178 0.461824 41 1 0 -5.325676 -0.867184 1.087868 42 1 0 -5.576107 -0.611498 -0.637658 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5657165 0.3038644 0.2397092 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1426.2195958385 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.67313894 A.U. after 12 cycles Convg = 0.7773D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000082319 -0.007844912 -0.000369945 2 6 0.000242440 0.000105281 0.000155857 3 7 -0.000324688 -0.000143656 0.000043872 4 6 0.000132299 0.000052012 -0.000346045 5 6 -0.001299391 0.000036845 -0.000180424 6 6 0.000638552 0.009258047 0.000535527 7 6 0.003308091 0.002657460 0.000539799 8 14 0.000059698 -0.000087431 0.000121144 9 6 0.000243386 -0.000014058 0.000050628 10 6 0.000067648 -0.000002677 -0.000049203 11 6 -0.000036619 0.000043309 0.000067595 12 14 -0.002844577 -0.004156165 -0.000099162 13 6 0.000054020 0.000001768 -0.000022456 14 6 0.000135819 0.000047721 -0.000091033 15 6 0.000313044 -0.000634363 -0.000291260 16 6 0.000045934 0.000043458 -0.000017791 17 1 -0.000025190 0.000027180 -0.000084047 18 1 -0.000009000 -0.000027159 -0.000038788 19 1 -0.000005012 0.000005224 0.000031687 20 1 -0.000137751 0.000050981 -0.000138288 21 1 -0.000125488 0.000223512 -0.000119939 22 1 0.000001294 0.000017400 -0.000051040 23 1 -0.000115749 0.000030777 0.000013924 24 1 0.000020441 -0.000017490 -0.000057229 25 1 -0.000027613 0.000004137 0.000009143 26 1 0.000034608 -0.000009622 0.000020828 27 1 -0.000030033 0.000028551 -0.000004624 28 1 0.000076372 0.000010591 -0.000011116 29 1 -0.000016680 -0.000013483 0.000077489 30 1 -0.000035082 -0.000032764 0.000042692 31 1 -0.000001422 -0.000004237 -0.000016682 32 1 0.000001814 -0.000067094 0.000025887 33 1 -0.000006432 0.000004194 -0.000017171 34 1 -0.000013940 -0.000051531 0.000007112 35 1 0.000003833 0.000032816 0.000000063 36 1 0.000026738 0.000048032 -0.000017470 37 1 -0.000000433 0.000059833 0.000063214 38 1 -0.000162969 0.000222354 -0.000023940 39 1 -0.000073864 0.000091257 0.000212405 40 1 -0.000026014 -0.000030134 0.000020644 41 1 0.000006051 0.000023110 -0.000015139 42 1 -0.000011816 0.000010925 0.000023283 ------------------------------------------------------------------- Cartesian Forces: Max 0.009258047 RMS 0.001243741 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000461( 1) 3 N 2 -0.001685( 2) 1 -0.006279( 42) 4 C 3 -0.000834( 3) 2 -0.007076( 43) 1 0.000602( 82) 0 5 C 4 0.000256( 4) 3 -0.004111( 44) 2 0.000203( 83) 0 6 C 1 0.000711( 5) 2 -0.002518( 45) 3 0.000580( 84) 0 7 C 6 -0.000460( 6) 1 -0.000338( 46) 2 0.000389( 85) 0 8 Si 7 -0.000153( 7) 6 -0.000752( 47) 1 0.001075( 86) 0 9 C 8 -0.000094( 8) 7 0.000268( 48) 6 0.000075( 87) 0 10 C 8 -0.000009( 9) 7 0.000062( 49) 6 -0.000087( 88) 0 11 C 8 -0.000044( 10) 7 -0.000385( 50) 6 -0.000694( 89) 0 12 Si 7 0.000220( 11) 6 -0.000162( 51) 1 0.016823( 90) 0 13 C 12 0.000018( 12) 7 0.000274( 52) 6 -0.000060( 91) 0 14 C 12 -0.000107( 13) 7 0.000419( 53) 6 -0.000166( 92) 0 15 C 12 -0.000034( 14) 7 0.000307( 54) 6 0.000207( 93) 0 16 C 3 0.000010( 15) 2 0.000093( 55) 1 -0.000078( 94) 0 17 H 1 0.000063( 16) 2 0.000124( 56) 3 0.000048( 95) 0 18 H 2 -0.000013( 17) 1 -0.000076( 57) 6 0.000047( 96) 0 19 H 4 0.000014( 18) 3 -0.000059( 58) 2 -0.000009( 97) 0 20 H 5 -0.000063( 19) 4 0.000370( 59) 3 -0.000095( 98) 0 21 H 7 0.000035( 20) 6 0.000262( 60) 1 0.000495( 99) 0 22 H 9 0.000034( 21) 8 -0.000082( 61) 7 0.000025( 100) 0 23 H 9 -0.000047( 22) 8 0.000222( 62) 7 -0.000049( 101) 0 24 H 9 -0.000025( 23) 8 -0.000110( 63) 7 -0.000041( 102) 0 25 H 10 0.000007( 24) 8 0.000014( 64) 7 -0.000054( 103) 0 26 H 10 -0.000021( 25) 8 -0.000064( 65) 7 -0.000034( 104) 0 27 H 10 -0.000023( 26) 8 0.000064( 66) 7 -0.000027( 105) 0 28 H 11 -0.000005( 27) 8 0.000160( 67) 7 -0.000007( 106) 0 29 H 11 -0.000059( 28) 8 -0.000031( 68) 7 -0.000098( 107) 0 30 H 11 0.000010( 29) 8 -0.000130( 69) 7 0.000007( 108) 0 31 H 13 0.000009( 30) 12 0.000029( 70) 7 0.000007( 109) 0 32 H 13 -0.000071( 31) 12 -0.000004( 71) 7 0.000017( 110) 0 33 H 13 0.000009( 32) 12 0.000033( 72) 7 0.000008( 111) 0 34 H 14 0.000013( 33) 12 0.000104( 73) 7 -0.000026( 112) 0 35 H 14 -0.000017( 34) 12 -0.000056( 74) 7 -0.000014( 113) 0 36 H 14 -0.000020( 35) 12 -0.000099( 75) 7 -0.000048( 114) 0 37 H 15 0.000017( 36) 12 0.000063( 76) 7 -0.000152( 115) 0 38 H 15 0.000208( 37) 12 -0.000363( 77) 7 -0.000085( 116) 0 39 H 15 -0.000225( 38) 12 0.000178( 78) 7 0.000053( 117) 0 40 H 16 -0.000007( 39) 3 0.000051( 79) 2 0.000070( 118) 0 41 H 16 0.000000( 40) 3 -0.000033( 80) 2 0.000045( 119) 0 42 H 16 0.000004( 41) 3 0.000048( 81) 2 -0.000029( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.016823208 RMS 0.001837729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 9 out of a maximum of 130 on scan point 10 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 2 3 4 6 7 5 9 Eigenvalues --- -0.00828 0.00146 0.00229 0.00488 0.00651 Eigenvalues --- 0.00759 0.01121 0.02314 0.03593 0.04096 Eigenvalues --- 0.05114 0.07119 0.07637 0.07728 0.07816 Eigenvalues --- 0.07986 0.08069 0.08182 0.08271 0.08340 Eigenvalues --- 0.08447 0.08889 0.09221 0.09291 0.09679 Eigenvalues --- 0.10210 0.10640 0.13135 0.13295 0.15965 Eigenvalues --- 0.16910 0.17702 0.17822 0.18320 0.18671 Eigenvalues --- 0.18732 0.19356 0.19624 0.19894 0.20083 Eigenvalues --- 0.20558 0.20995 0.21337 0.21800 0.22286 Eigenvalues --- 0.23098 0.24343 0.26530 0.28293 0.28338 Eigenvalues --- 0.29944 0.30126 0.30263 0.30678 0.31127 Eigenvalues --- 0.31510 0.31664 0.31746 0.32340 0.32490 Eigenvalues --- 0.32694 0.33090 0.33180 0.33658 0.33786 Eigenvalues --- 0.33848 0.34125 0.34237 0.34786 0.35098 Eigenvalues --- 0.35138 0.35909 0.36203 0.36403 0.37625 Eigenvalues --- 0.38069 0.38336 0.38365 0.38401 0.38407 Eigenvalues --- 0.38452 0.38502 0.38526 0.38585 0.38604 Eigenvalues --- 0.38625 0.38757 0.38986 0.39201 0.39289 Eigenvalues --- 0.39474 0.39561 0.39875 0.40202 0.40628 Eigenvalues --- 0.40794 0.41161 0.41247 0.41315 0.41615 Eigenvalues --- 0.42248 0.43903 0.44805 0.46590 0.47271 Eigenvalues --- 0.49192 0.50067 0.51845 0.52548 0.56255 Eigenvalues --- 0.58681 0.61656 0.62644 0.76103 0.84110 Eigenvalues --- 0.96875 2.12059 3.47174 24.159841000.00000 RFO step: Lambda=-8.28456252D-03. Quartic linear search produced a step of -0.02144. Maximum step size ( 0.071) exceeded in Quadratic search. -- Step size scaled by 0.000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.56698 -0.00046 0.00000 -0.00009 -0.00009 2.56689 r2 2.55152 -0.00168 0.00000 0.00013 0.00013 2.55165 r3 2.53547 -0.00083 0.00000 -0.00018 -0.00018 2.53529 r4 2.58088 0.00026 0.00000 0.00014 0.00014 2.58102 r5 2.66354 0.00071 0.00000 0.00020 0.00020 2.66374 r6 2.82874 -0.00046 0.00001 0.00042 0.00043 2.82916 r7 3.71618 -0.00015 0.00001 -0.00019 -0.00017 3.71601 r8 3.56447 -0.00009 0.00000 0.00019 0.00019 3.56466 r9 3.55134 -0.00001 0.00000 -0.00028 -0.00028 3.55105 r10 3.55294 -0.00004 0.00000 0.00017 0.00017 3.55311 r11 3.65969 0.00022 0.00001 -0.00054 -0.00054 3.65916 r12 3.55302 0.00002 0.00000 0.00011 0.00011 3.55314 r13 3.56197 -0.00011 0.00000 -0.00016 -0.00016 3.56182 r14 3.57484 -0.00003 0.00000 -0.00021 -0.00021 3.57463 r15 2.82405 0.00001 0.00000 0.00003 0.00003 2.82407 r16 2.01924 0.00006 0.00000 0.00012 0.00011 2.01936 r17 2.02094 -0.00001 0.00000 -0.00001 -0.00001 2.02093 r18 2.01982 0.00001 0.00000 0.00001 0.00001 2.01983 r19 2.01423 -0.00006 0.00000 0.00005 0.00004 2.01428 r20 2.06561 0.00003 0.00000 -0.00002 -0.00003 2.06558 r21 2.05742 0.00003 0.00000 0.00002 0.00002 2.05744 r22 2.05412 -0.00005 0.00000 0.00000 0.00000 2.05412 r23 2.05351 -0.00003 0.00000 -0.00020 -0.00020 2.05332 r24 2.05693 0.00001 0.00000 0.00006 0.00006 2.05699 r25 2.05675 -0.00002 0.00000 -0.00003 -0.00003 2.05673 r26 2.05017 -0.00002 0.00000 -0.00006 -0.00006 2.05011 r27 2.05740 0.00000 0.00000 -0.00005 -0.00005 2.05736 r28 2.05116 -0.00006 0.00000 0.00016 0.00016 2.05132 r29 2.05501 0.00001 0.00000 -0.00011 -0.00011 2.05489 r30 2.05703 0.00001 0.00000 0.00000 0.00000 2.05702 r31 2.05279 -0.00007 0.00000 0.00004 0.00004 2.05282 r32 2.05490 0.00001 0.00000 -0.00007 -0.00007 2.05483 r33 2.05648 0.00001 0.00000 -0.00002 -0.00002 2.05646 r34 2.05587 -0.00002 0.00000 0.00003 0.00003 2.05590 r35 2.05646 -0.00002 0.00000 0.00003 0.00003 2.05648 r36 2.05595 0.00002 0.00000 -0.00002 -0.00002 2.05592 r37 2.04847 0.00021 -0.00002 0.00072 0.00070 2.04918 r38 2.05810 -0.00023 0.00001 -0.00040 -0.00038 2.05771 r39 2.03976 -0.00001 0.00000 0.00008 0.00008 2.03984 r40 2.03664 0.00000 0.00000 0.00006 0.00006 2.03669 r41 2.03950 0.00000 0.00000 -0.00012 -0.00012 2.03938 a1 2.11757 -0.00628 -0.00001 -0.00011 -0.00012 2.11746 a2 2.08518 -0.00708 -0.00001 0.00016 0.00015 2.08533 a3 2.12373 -0.00411 0.00000 -0.00004 -0.00004 2.12369 a4 2.11154 -0.00252 0.00000 -0.00001 -0.00001 2.11153 a5 2.10065 -0.00034 -0.00002 0.00017 0.00016 2.10081 a6 1.93366 -0.00075 -0.00002 -0.00141 -0.00143 1.93223 a7 1.93120 0.00027 -0.00002 -0.00048 -0.00050 1.93070 a8 1.86631 0.00006 0.00001 0.00199 0.00200 1.86831 a9 1.96050 -0.00038 0.00005 -0.00240 -0.00235 1.95815 a10 2.03047 -0.00016 -0.00003 0.00119 0.00116 2.03163 a11 1.89030 0.00027 0.00000 0.00064 0.00065 1.89095 a12 1.86117 0.00042 0.00000 -0.00087 -0.00087 1.86030 a13 2.00012 0.00031 0.00003 -0.00013 -0.00010 2.00002 a14 2.08369 0.00009 0.00000 -0.00011 -0.00011 2.08357 a15 2.07479 0.00012 0.00000 0.00012 0.00012 2.07490 a16 2.13142 -0.00008 0.00000 0.00021 0.00021 2.13163 a17 2.03912 -0.00006 0.00000 0.00003 0.00003 2.03916 a18 2.06455 0.00037 0.00000 0.00018 0.00018 2.06472 a19 1.87126 0.00026 0.00000 -0.00036 -0.00037 1.87089 a20 1.88974 -0.00008 0.00000 -0.00012 -0.00012 1.88962 a21 1.96958 0.00022 -0.00001 -0.00051 -0.00051 1.96907 a22 1.97563 -0.00011 0.00000 0.00072 0.00073 1.97636 a23 1.91251 0.00001 0.00000 -0.00059 -0.00059 1.91192 a24 1.94641 -0.00006 0.00000 0.00003 0.00003 1.94644 a25 1.97804 0.00006 0.00000 0.00036 0.00036 1.97840 a26 1.89519 0.00016 0.00000 0.00057 0.00057 1.89575 a27 1.98348 -0.00003 0.00000 -0.00122 -0.00122 1.98226 a28 1.95806 -0.00013 0.00000 0.00085 0.00085 1.95890 a29 1.90123 0.00003 0.00000 -0.00003 -0.00003 1.90121 a30 1.97932 0.00000 0.00000 -0.00025 -0.00025 1.97906 a31 1.95710 0.00003 0.00000 0.00025 0.00025 1.95735 a32 1.92969 0.00010 0.00000 0.00043 0.00043 1.93011 a33 1.94513 -0.00006 0.00000 -0.00097 -0.00096 1.94416 a34 1.96144 -0.00010 0.00000 0.00036 0.00036 1.96180 a35 1.95055 0.00006 0.00001 0.00052 0.00053 1.95108 a36 2.00528 -0.00036 0.00001 0.00116 0.00117 2.00645 a37 1.89003 0.00018 0.00000 -0.00185 -0.00185 1.88818 a38 1.90403 0.00005 0.00000 0.00002 0.00002 1.90405 a39 1.89966 -0.00003 0.00000 0.00023 0.00023 1.89989 a40 1.90347 0.00005 0.00000 -0.00034 -0.00035 1.90313 d1 0.00443 0.00060 0.00000 0.00016 0.00017 0.00460 d2 -0.00731 0.00020 0.00001 -0.00023 -0.00022 -0.00753 d3 0.01502 0.00058 0.00000 0.00054 0.00053 0.01555 d4 3.19498 0.00039 -0.00001 -0.00107 -0.00107 3.19391 d6 5.86773 0.00007 -0.00001 0.00018 0.00016 5.86789 d7 3.80946 -0.00009 -0.00001 -0.00058 -0.00059 3.80887 d8 1.68055 -0.00069 0.00000 -0.00135 -0.00134 1.67920 d10 3.07585 -0.00006 0.00000 0.00422 0.00422 3.08006 d11 1.02536 -0.00017 0.00001 0.00397 0.00398 1.02933 d12 5.21304 0.00021 0.00003 0.00225 0.00228 5.21532 d13 3.14250 -0.00008 -0.00001 -0.00320 -0.00321 3.13929 d14 3.14186 0.00005 0.00000 -0.00059 -0.00059 3.14127 d15 3.15072 0.00005 0.00000 0.00022 0.00022 3.15095 d16 3.13389 -0.00001 0.00000 0.00034 0.00035 3.13424 d17 3.13056 -0.00010 0.00000 0.00021 0.00022 3.13077 d18 5.70591 0.00049 0.00000 0.00151 0.00151 5.70742 d19 3.15269 0.00003 0.00001 0.00344 0.00345 3.15615 d20 1.08805 -0.00005 0.00002 0.00364 0.00365 1.09170 d21 5.21700 -0.00004 0.00002 0.00362 0.00364 5.22064 d22 3.11347 -0.00005 0.00001 0.00840 0.00841 3.12187 d23 1.04643 -0.00003 0.00001 0.00871 0.00872 1.05515 d24 5.20394 -0.00003 0.00001 0.00805 0.00806 5.21199 d25 3.12479 -0.00001 0.00003 0.01781 0.01784 3.14263 d26 1.04669 -0.00010 0.00004 0.01834 0.01837 1.06507 d27 5.18411 0.00001 0.00003 0.01894 0.01897 5.20308 d28 3.29232 0.00001 0.00000 0.00341 0.00341 3.29574 d29 1.21366 0.00002 0.00001 0.00358 0.00358 1.21724 d30 5.35717 0.00001 0.00000 0.00337 0.00337 5.36054 d31 3.12888 -0.00003 0.00000 0.00444 0.00444 3.13333 d32 1.04723 -0.00001 0.00000 0.00478 0.00478 1.05201 d33 5.21919 -0.00005 0.00000 0.00542 0.00542 5.22462 d34 1.62269 -0.00015 0.00000 -0.00964 -0.00964 1.61305 d35 -0.54358 -0.00009 0.00000 -0.01090 -0.01090 -0.55447 d36 3.65878 0.00005 -0.00001 -0.01069 -0.01070 3.64808 d37 -1.07863 0.00007 -0.00017 -0.03252 -0.03269 -1.11132 d38 3.11674 0.00004 -0.00018 -0.03360 -0.03377 3.08296 d39 1.03114 -0.00003 -0.00017 -0.03271 -0.03288 0.99826 d5 7.63069 0.00107 -0.00009 0.00294 0.00285 7.63354 d9 3.66519 0.01682 0.00000 0.00000 0.00000 3.66519 Item Value Threshold Converged? Maximum Force 0.007076 0.002500 NO RMS Force 0.001014 0.001667 YES Maximum Displacement 0.033774 0.010000 NO RMS Displacement 0.006507 0.006667 YES Predicted change in Energy=-2.180775D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.358341( 1) 3 3 N 2 1.350273( 2) 1 121.321( 42) 4 4 C 3 1.341617( 3) 2 119.481( 43) 1 0.264( 82) 0 5 5 C 4 1.365816( 4) 3 121.679( 44) 2 -0.432( 83) 0 6 6 C 1 1.409592( 5) 2 120.982( 45) 3 0.891( 84) 0 7 7 C 6 1.497129( 6) 1 120.367( 46) 2 182.997( 85) 0 8 8 Si 7 1.966427( 7) 6 110.709( 47) 1 437.370( 86) 0 9 9 C 8 1.886335( 8) 7 110.621( 48) 6 336.205( 87) 0 10 10 C 8 1.879137( 9) 7 107.046( 49) 6 218.232( 88) 0 11 11 C 8 1.880222( 10) 7 112.194( 50) 6 96.211( 89) 0 12 12 Si 7 1.936343( 11) 6 116.404( 51) 1 210.000( 90) 0 13 13 C 12 1.880239( 12) 7 108.344( 52) 6 176.475( 91) 0 14 14 C 12 1.884832( 13) 7 106.587( 53) 6 58.977( 92) 0 15 15 C 12 1.891612( 14) 7 114.593( 54) 6 298.816( 93) 0 16 16 C 3 1.494435( 15) 2 119.380( 55) 1 179.868( 94) 0 17 17 H 1 1.068597( 16) 2 118.883( 56) 3 179.981( 95) 0 18 18 H 2 1.069431( 17) 1 122.134( 57) 6 180.536( 96) 0 19 19 H 4 1.068848( 18) 3 116.835( 58) 2 179.578( 97) 0 20 20 H 5 1.065910( 19) 4 118.300( 59) 3 179.380( 98) 0 21 21 H 7 1.093057( 20) 6 107.194( 60) 1 327.011( 99) 0 22 22 H 9 1.088751( 21) 8 108.267( 61) 7 180.834(100) 0 23 23 H 9 1.086992( 22) 8 112.819( 62) 7 62.550(101) 0 24 24 H 9 1.086569( 23) 8 113.237( 63) 7 299.121(102) 0 25 25 H 10 1.088512( 24) 8 109.545( 64) 7 178.870(103) 0 26 26 H 10 1.088374( 25) 8 111.523( 65) 7 60.456(104) 0 27 27 H 10 1.084870( 26) 8 113.354( 66) 7 298.625(105) 0 28 28 H 11 1.088706( 27) 8 108.619( 67) 7 180.059(106) 0 29 29 H 11 1.085511( 28) 8 113.575( 68) 7 61.024(107) 0 30 30 H 11 1.087402( 29) 8 112.237( 69) 7 298.115(108) 0 31 31 H 13 1.088530( 30) 12 108.931( 70) 7 188.832(109) 0 32 32 H 13 1.086307( 31) 12 113.392( 71) 7 69.743(110) 0 33 33 H 13 1.087371( 32) 12 112.148( 72) 7 307.136(111) 0 34 34 H 14 1.088231( 33) 12 110.587( 73) 7 179.526(112) 0 35 35 H 14 1.087933( 34) 12 111.392( 74) 7 60.276(113) 0 36 36 H 14 1.088244( 35) 12 112.403( 75) 7 299.349(114) 0 37 37 H 15 1.087948( 36) 12 111.788( 76) 7 92.421(115) 0 38 38 H 15 1.084377( 37) 12 114.961( 77) 7 -31.769(116) 0 39 39 H 15 1.088894( 38) 12 108.185( 78) 7 209.019(117) 0 40 40 H 16 1.079437( 39) 3 109.094( 79) 2 -63.674(118) 0 41 41 H 16 1.077772( 40) 3 108.856( 80) 2 176.641(119) 0 42 42 H 16 1.079193( 41) 3 109.041( 81) 2 57.196(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.358341 3 7 0 1.153493 0.000000 2.060262 4 6 0 2.324635 0.005372 1.405791 5 6 0 2.383780 0.002118 0.041260 6 6 0 1.208341 -0.018796 -0.725609 7 6 0 1.194251 0.048975 -2.221136 8 14 0 0.862073 1.888777 -2.830743 9 6 0 -0.038077 2.877250 -1.499987 10 6 0 -0.249257 1.776205 -4.341846 11 6 0 2.455511 2.802595 -3.232147 12 14 0 2.649910 -0.840618 -3.137163 13 6 0 2.352334 -0.708695 -4.989011 14 6 0 2.581506 -2.652789 -2.623402 15 6 0 4.368052 -0.162269 -2.729696 16 6 0 1.102867 0.003004 3.553836 17 1 0 -0.935670 -0.000305 -0.516161 18 1 0 -0.905588 0.005614 1.927165 19 1 0 3.211068 0.012162 2.002973 20 1 0 3.343159 0.016864 -0.423001 21 1 0 0.292049 -0.467088 -2.559491 22 1 0 -0.215110 3.881360 -1.881829 23 1 0 0.542530 2.981274 -0.586957 24 1 0 -1.008704 2.463059 -1.241218 25 1 0 -0.476165 2.777875 -4.702438 26 1 0 -1.197991 1.298307 -4.105046 27 1 0 0.199155 1.231296 -5.165826 28 1 0 2.205199 3.809836 -3.560919 29 1 0 3.031891 2.341277 -4.027952 30 1 0 3.101833 2.903838 -2.363550 31 1 0 3.074760 -1.335826 -5.508340 32 1 0 2.471159 0.300076 -5.374140 33 1 0 1.363175 -1.061118 -5.271391 34 1 0 3.372602 -3.218932 -3.111148 35 1 0 1.635271 -3.109721 -2.905272 36 1 0 2.705114 -2.784590 -1.550264 37 1 0 4.830846 -0.702727 -1.906680 38 1 0 4.399911 0.898068 -2.504876 39 1 0 5.009545 -0.319423 -3.595422 40 1 0 0.639889 0.918479 3.889606 41 1 0 2.108593 -0.057212 3.936566 42 1 0 0.537553 -0.853123 3.888685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358341 0.000000 3 N 2.361192 1.350273 0.000000 4 C 2.716653 2.325125 1.341617 0.000000 5 C 2.384138 2.723438 2.364314 1.365816 0.000000 6 C 1.409592 2.409002 2.786474 2.406151 1.403631 7 C 2.522316 3.773764 4.281873 3.799247 2.556484 8 Si 3.510521 4.675369 5.251127 4.861536 3.758121 9 C 3.244993 4.055867 4.730093 4.719496 4.062907 10 C 4.697729 5.975714 6.790405 6.541873 5.412197 11 C 4.932631 5.912416 6.128572 5.417754 4.308481 12 Si 4.191712 5.285662 5.473493 4.632487 3.299000 13 C 5.561111 6.806218 7.185522 6.434606 5.080342 14 C 4.536927 5.436520 5.568952 4.833860 3.766703 15 C 5.153392 5.984836 5.770912 4.615833 3.412119 16 C 3.721032 2.456934 1.494435 2.471198 3.738841 17 H 1.068597 2.095051 3.317010 3.784643 3.365928 18 H 2.129340 1.069431 2.063386 3.272029 3.791648 19 H 3.784575 3.275158 2.058409 1.068848 2.129043 20 H 3.369855 3.788162 3.310818 2.093323 1.065910 21 H 2.618102 3.956371 4.722539 4.480858 3.370371 22 H 4.318855 5.060625 5.698957 5.681728 5.049853 23 H 3.086560 3.600905 4.033490 4.000367 3.558121 24 H 2.936795 3.720464 4.652045 4.915082 4.382913 25 H 5.482358 6.684038 7.490426 7.269231 6.195707 26 H 4.469025 5.741897 6.725035 6.667076 5.630367 27 H 5.314274 6.642327 7.392104 7.014749 5.779032 28 H 5.661969 6.601278 6.871580 6.257509 5.244644 29 H 5.558628 6.609546 6.787954 5.956697 4.738164 30 H 4.862100 5.648550 5.639009 4.817995 3.836495 31 H 6.448286 7.641328 7.922086 7.082846 5.750271 32 H 5.922673 7.177951 7.556231 6.787915 5.424294 33 H 5.547232 6.851100 7.411011 6.829829 5.513290 34 H 5.604928 6.458507 6.483013 5.647753 4.614175 35 H 4.559066 5.524752 5.878691 5.363236 4.350387 36 H 4.180299 4.850934 4.816365 4.082513 3.225205 37 H 5.240833 5.872926 5.454666 4.213664 3.206152 38 H 5.141999 5.923698 5.673293 4.516304 3.369024 39 H 6.174514 7.052470 6.852586 5.685628 4.497053 40 H 4.047480 2.767736 2.110424 3.137111 4.323267 41 H 4.466093 3.331168 2.106182 2.540750 3.905465 42 H 4.017294 2.723861 2.109580 3.177331 4.352318 6 7 8 9 10 6 C 0.000000 7 C 1.497129 0.000000 8 Si 2.861875 1.966427 0.000000 9 C 3.246583 3.168253 1.886335 0.000000 10 C 4.292294 3.092643 1.879137 3.055005 0.000000 11 C 3.974722 3.193015 1.880222 3.037093 3.098496 12 Si 2.927304 1.936343 3.277172 4.871156 4.087076 13 C 4.467805 3.094568 3.691323 5.544939 3.655383 14 C 3.524929 3.063629 4.860583 6.221383 5.530122 15 C 3.744426 3.221222 4.063114 5.492252 5.260822 16 C 4.280800 5.775879 6.661605 5.924878 8.204528 17 H 2.154296 2.728723 3.486804 3.170790 4.273525 18 H 3.392123 4.649689 5.413744 4.554585 6.547233 19 H 3.384824 4.681027 5.692476 5.571033 7.439249 20 H 2.156453 2.802165 3.931548 4.557901 5.599828 21 H 2.098495 1.093057 2.438977 3.523653 2.915847 22 H 4.309788 4.097389 2.455839 1.088751 3.237982 23 H 3.076190 3.419600 2.515996 1.086992 4.022227 24 H 3.367602 3.411899 2.521150 1.086569 3.265337 25 H 5.145299 4.048956 2.466702 3.233804 1.088512 26 H 4.352676 3.291316 2.493264 3.259569 1.088374 27 H 4.721940 3.325552 2.514827 4.025396 1.084870 28 H 4.867353 4.118386 2.455119 3.185819 3.281746 29 H 4.449804 3.449080 2.519162 4.012802 3.344214 30 H 3.848370 3.436480 2.503027 3.256606 4.051545 31 H 5.300246 4.032332 4.739576 6.595958 4.700483 32 H 4.827549 3.411008 3.403233 5.286506 3.262706 33 H 4.666321 3.250369 3.861315 5.630075 3.393286 34 H 4.540452 4.026978 5.698253 7.168822 6.291571 35 H 3.806182 3.261887 5.058496 6.373284 5.430236 36 H 3.251154 3.280528 5.184283 6.291586 6.109180 37 H 3.871077 3.726764 4.829177 6.057066 6.154883 38 H 3.767300 3.328322 3.688360 4.962127 5.075465 39 H 4.772353 4.071959 4.760505 6.331513 5.709974 40 H 4.743609 6.197139 6.793669 5.774438 8.323645 41 H 4.748452 6.226122 7.151025 6.540288 8.800737 42 H 4.736851 6.210873 7.264574 6.579120 8.676063 11 12 13 14 15 11 C 0.000000 12 Si 3.649632 0.000000 13 C 3.927642 1.880239 0.000000 14 C 5.490689 1.884832 3.070525 0.000000 15 C 3.563803 1.891612 3.076719 3.066877 0.000000 16 C 7.464377 6.919141 8.663021 6.884613 7.083187 17 H 5.170391 4.520195 5.596354 4.883305 5.749386 18 H 6.763032 6.245406 7.678398 6.319383 7.037459 19 H 5.980290 5.240527 7.081307 5.376027 4.875162 20 H 4.054567 2.929598 4.728279 3.542447 2.530482 21 H 3.977923 2.456164 3.194639 3.165910 4.090927 22 H 3.181086 5.664033 6.108596 7.146054 6.170509 23 H 3.269321 5.054845 6.022404 6.328286 5.395166 24 H 4.009972 5.281510 5.950005 6.400933 6.165827 25 H 3.279801 5.031494 4.498745 6.569921 6.000217 26 H 4.046346 4.507565 4.173039 5.664894 5.916562 27 H 3.361434 3.796644 2.903620 5.217819 5.025580 28 H 1.088706 4.690848 4.741119 6.541105 4.598530 29 H 1.085511 3.326240 3.269214 5.207332 3.120663 30 H 1.087402 3.850151 4.528266 5.586982 3.337422 31 H 4.763513 2.459311 1.088530 3.209448 3.281874 32 H 3.294082 2.517380 1.086307 4.037096 3.287103 33 H 4.503332 2.501847 1.087371 3.321083 4.037007 34 H 6.092166 2.485828 3.296757 1.088231 3.237223 35 H 5.977887 2.496417 3.258999 1.087933 4.023231 36 H 5.840177 2.510044 4.032217 1.088244 3.321595 37 H 4.436932 2.507904 3.955227 3.062019 1.087948 38 H 2.817239 2.546628 3.597941 3.991144 1.084377 39 H 4.049945 2.459577 3.025622 3.504966 1.088894 40 H 7.587209 7.517319 9.187492 7.677442 7.673485 41 H 7.725885 7.137533 8.952640 7.070633 7.039549 42 H 8.230983 7.336535 9.062437 7.058599 7.678084 16 17 18 19 20 16 C 0.000000 17 H 4.551980 0.000000 18 H 2.584562 2.443519 0.000000 19 H 2.617207 4.851972 4.117359 0.000000 20 H 4.564464 4.279877 4.855436 2.429572 0.000000 21 H 6.184754 2.429069 4.667747 5.437502 3.756071 22 H 6.806259 4.177509 5.477828 6.465375 5.451952 23 H 5.131300 3.328649 4.156008 4.758620 4.081437 24 H 5.788190 2.568892 4.011025 5.859876 5.058859 25 H 8.852080 5.045230 7.198713 8.136793 6.365846 26 H 8.101249 3.825611 6.176093 7.642111 5.985114 27 H 8.852000 4.942070 7.282395 7.870806 5.818419 28 H 8.144130 5.801102 7.366693 6.811093 5.052535 29 H 8.165303 5.792860 7.511490 6.467530 4.300635 30 H 6.886666 5.305500 6.547470 5.238344 3.486917 31 H 9.370372 6.541332 8.539870 7.632528 5.269012 32 H 9.037103 5.941100 8.049732 7.419714 5.035313 33 H 8.892961 5.387228 7.622625 7.581756 5.346894 34 H 7.743035 5.971158 7.354265 6.051471 4.206826 35 H 7.189757 4.688929 6.285995 6.026621 4.342130 36 H 6.032389 4.698608 5.737153 4.550089 3.086417 37 H 6.649295 5.973244 6.935906 4.291868 2.220885 38 H 6.955547 5.764589 6.970494 4.745407 2.495486 39 H 8.153403 6.702929 8.098976 5.889524 3.599193 40 H 1.079437 4.768368 2.659511 3.315381 5.169057 41 H 1.077772 5.394215 3.623110 2.226891 4.531607 42 H 1.079193 4.722325 2.582178 3.384126 5.217177 21 22 23 24 25 21 H 0.000000 22 H 4.430061 0.000000 23 H 3.980557 1.749533 0.000000 24 H 3.466348 1.746926 1.761514 0.000000 25 H 3.963857 3.040010 4.244561 3.516071 0.000000 26 H 2.779493 3.546958 4.270684 3.097417 1.751295 27 H 3.112254 4.240176 4.913896 4.287040 1.750055 28 H 4.791146 2.946584 3.506485 4.186167 3.091557 29 H 4.189276 4.185775 4.294993 4.909901 3.598890 30 H 4.392770 3.491377 3.116459 4.283741 4.276486 31 H 4.146553 7.154989 7.019228 7.022432 5.493732 32 H 3.641334 5.677840 5.815974 5.819707 3.908630 33 H 2.975666 6.197435 6.241660 5.855590 4.294735 34 H 4.167347 8.049661 7.267972 7.414682 7.301158 35 H 2.984513 7.303873 6.608245 6.388706 6.507823 36 H 3.494601 7.285089 6.232970 6.436286 7.141271 37 H 4.591554 6.817341 5.805445 6.675732 6.935072 38 H 4.329107 5.530519 4.785139 5.770542 5.669133 39 H 4.832155 6.919537 6.316620 7.035894 6.396230 40 H 6.605425 6.543634 4.929930 5.606152 8.861498 41 H 6.757705 7.400382 5.669851 6.548187 9.452570 42 H 6.464384 7.502043 5.893555 6.301101 9.381853 26 27 28 29 30 26 H 0.000000 27 H 1.755495 0.000000 28 H 4.264453 3.639891 0.000000 29 H 4.357250 3.248262 1.748772 0.000000 30 H 4.909076 4.367572 1.748850 1.758295 0.000000 31 H 5.211938 3.869954 5.570137 3.964149 5.278749 32 H 4.008706 2.464258 3.959408 2.508613 4.030010 33 H 3.672440 2.573179 5.230766 3.988364 5.215300 34 H 6.502584 5.839264 7.139236 5.645577 6.174183 35 H 5.375643 5.100683 6.973877 5.737973 6.213466 36 H 6.199288 5.956463 6.912242 5.702651 5.759951 37 H 6.721892 5.984567 5.476655 4.123348 4.025610 38 H 5.835858 4.983778 3.796100 2.504814 2.393344 39 H 6.435081 5.292518 4.991625 3.343280 3.942878 40 H 8.211975 9.071546 8.143738 8.392482 7.007480 41 H 8.799912 9.389342 8.436568 8.368917 7.031771 42 H 8.458161 9.297499 8.945436 8.893765 7.731800 31 32 33 34 35 31 H 0.000000 32 H 1.748863 0.000000 33 H 1.749610 1.758135 0.000000 34 H 3.062895 4.279854 3.655216 0.000000 35 H 3.463350 4.291938 3.141549 1.752892 0.000000 36 H 4.231066 4.918529 4.314851 1.752300 1.756793 37 H 4.056675 4.312426 4.845046 3.147778 4.123409 38 H 3.970781 3.508611 4.551239 4.286329 4.885276 39 H 2.904431 3.160857 4.081053 3.364707 4.432583 40 H 9.966538 9.463243 9.400309 8.578837 7.961630 41 H 9.579905 9.324610 9.292467 7.827162 7.506836 42 H 9.745486 9.532503 9.199560 7.914052 7.242588 36 37 38 39 40 36 H 0.000000 37 H 2.996652 0.000000 38 H 4.164804 1.762410 0.000000 39 H 3.945899 1.740892 1.744485 0.000000 40 H 6.897105 7.334123 7.418058 8.755109 0.000000 41 H 6.156275 6.478493 6.903251 8.075587 1.763879 42 H 6.165310 7.213961 7.672164 8.734724 1.774555 41 42 41 H 0.000000 42 H 1.761798 0.000000 Interatomic angles: C1-C2-N3=121.3213 C2-N3-C4=119.4807 N3-C4-C5=121.6787 C2-C1-C6=120.9818 C1-C6-C7=120.3674 C6-C7-Si8=110.7088 C7-Si8-C9=110.6209 C7-Si8-C10=107.0463 C9-Si8-C10=108.4502 C7-Si8-C11=112.194 C9-Si8-C11=107.478 C10-Si8-C11=111.0167 C6-C7-Si12=116.4037 Si8-C7-Si12=114.2156 C7-Si12-C13=108.3437 C7-Si12-C14=106.5874 C13-Si12-C14=109.2794 C7-Si12-C15=114.5926 C13-Si12-C15=109.314 C14-Si12-C15=108.6045 C2-N3-C16=119.3799 C4-N3-C16=121.1383 C2-C1-H17=118.8833 C6-C1-H17=120.1287 C1-C2-H18=122.1335 N3-C2-H18=116.5443 N3-C4-H19=116.8352 C5-C4-H19=121.4861 C4-C5-H20=118.2999 C6-C7-H21=107.1944 Si8-C7-H21=101.9077 Si12-C7-H21=104.9012 Si8-C9-H22=108.2674 Si8-C9-H23=112.8194 H22-C9-H23=107.0484 Si8-C9-H24=113.237 H22-C9-H24=106.8477 H23-C9-H24=108.2755 Si8-C10-H25=109.5449 Si8-C10-H26=111.5228 H25-C10-H26=107.1231 Si8-C10-H27=113.3539 H25-C10-H27=107.2633 H26-C10-H27=107.7584 Si8-C11-H28=108.6188 Si8-C11-H29=113.5752 H28-C11-H29=107.0897 Si8-C11-H30=112.2368 H28-C11-H30=106.962 H29-C11-H30=108.0333 Si12-C13-H31=108.931 Si12-C13-H32=113.392 H31-C13-H32=107.0536 Si12-C13-H33=112.148 H31-C13-H33=107.044 H32-C13-H33=107.9634 Si12-C14-H34=110.5873 Si12-C14-H35=111.3924 H34-C14-H35=107.3164 Si12-C14-H36=112.4027 H34-C14-H36=107.2415 H35-C14-H36=107.6628 Si12-C15-H37=111.7884 Si12-C15-H38=114.9612 H37-C15-H38=108.4464 Si12-C15-H39=108.1848 H37-C15-H39=106.2092 H38-C15-H39=106.7772 N3-C16-H40=109.0938 N3-C16-H41=108.8555 H40-C16-H41=109.7039 N3-C16-H42=109.0412 H40-C16-H42=110.5861 H41-C16-H42=109.5305 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.777213 0.590796 -1.197298 2 6 0 -3.115623 0.531670 -0.973125 3 7 0 -3.625312 -0.192998 0.045852 4 6 0 -2.795378 -0.864959 0.858017 5 6 0 -1.441753 -0.843748 0.677178 6 6 0 -0.872895 -0.119726 -0.382244 7 6 0 0.602887 0.007898 -0.599442 8 14 0 1.271164 1.701560 0.143357 9 6 0 -0.117563 2.973603 0.251070 10 6 0 2.577469 2.346301 -1.043670 11 6 0 1.977607 1.488950 1.872799 12 14 0 1.677036 -1.537619 -0.144464 13 6 0 3.463382 -1.172736 -0.603948 14 6 0 1.041820 -2.964023 -1.200147 15 6 0 1.590787 -2.048265 1.674876 16 6 0 -5.104760 -0.225151 0.254508 17 1 0 -1.416222 1.176060 -2.015255 18 1 0 -3.818566 1.056324 -1.584918 19 1 0 -3.243544 -1.418949 1.654684 20 1 0 -0.832027 -1.389085 1.360555 21 1 0 0.760317 0.153966 -1.671195 22 1 0 0.296251 3.897529 0.651694 23 1 0 -0.918836 2.667439 0.918735 24 1 0 -0.552642 3.216097 -0.714608 25 1 0 2.962319 3.297370 -0.680053 26 1 0 2.163334 2.525771 -2.034044 27 1 0 3.424540 1.677773 -1.155396 28 1 0 2.327776 2.457158 2.226684 29 1 0 2.822552 0.808854 1.916052 30 1 0 1.230299 1.142958 2.582914 31 1 0 4.048128 -2.084986 -0.500171 32 1 0 3.927402 -0.422982 0.030573 33 1 0 3.562618 -0.846276 -1.636398 34 1 0 1.610255 -3.870332 -1.000812 35 1 0 1.140507 -2.746760 -2.261587 36 1 0 -0.004673 -3.190227 -1.005315 37 1 0 0.817586 -2.793590 1.848891 38 1 0 1.443455 -1.231606 2.372898 39 1 0 2.534736 -2.521929 1.940003 40 1 0 -5.448910 0.768919 0.496518 41 1 0 -5.327175 -0.895028 1.068994 42 1 0 -5.579702 -0.582309 -0.646339 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5663364 0.3037903 0.2398096 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1426.4116706656 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.67313084 A.U. after 9 cycles Convg = 0.9866D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000082935 -0.007966132 -0.000491900 2 6 0.000315501 0.000197916 0.000165010 3 7 -0.000407699 -0.000147274 0.000104646 4 6 0.000176837 0.000030056 -0.000438781 5 6 -0.001270581 -0.000007439 -0.000131150 6 6 0.000683178 0.009235092 0.000411583 7 6 0.003104688 0.002805802 0.000672203 8 14 0.000084266 -0.000065857 0.000314985 9 6 0.000316197 0.000060339 -0.000009487 10 6 0.000097630 0.000021108 -0.000073531 11 6 -0.000088848 0.000123976 -0.000037480 12 14 -0.002843956 -0.004038254 -0.000063924 13 6 -0.000028648 -0.000028124 -0.000001335 14 6 0.000233974 0.000041276 -0.000120488 15 6 0.000321805 -0.000597902 -0.000041993 16 6 0.000054766 0.000037032 -0.000025915 17 1 0.000004749 0.000045688 -0.000054677 18 1 -0.000015982 -0.000046959 -0.000059056 19 1 -0.000003738 0.000037682 0.000034941 20 1 -0.000171221 0.000042105 -0.000100970 21 1 -0.000116714 0.000264285 -0.000204632 22 1 0.000019017 0.000028015 -0.000027452 23 1 -0.000115019 0.000047401 0.000020794 24 1 -0.000025814 -0.000069692 -0.000077471 25 1 -0.000057056 -0.000006778 0.000007556 26 1 0.000051591 -0.000027970 0.000024141 27 1 -0.000026503 0.000008006 -0.000011534 28 1 0.000064525 0.000008156 -0.000026350 29 1 -0.000008435 0.000005902 0.000135686 30 1 -0.000142236 0.000053364 0.000061194 31 1 0.000015439 0.000000472 -0.000007562 32 1 -0.000019752 -0.000097086 0.000026339 33 1 -0.000020571 -0.000005193 -0.000039963 34 1 -0.000020139 -0.000074939 0.000029890 35 1 0.000004243 0.000026718 0.000003977 36 1 0.000059086 0.000064826 -0.000037618 37 1 0.000049608 0.000051231 0.000047384 38 1 -0.000226307 -0.000182242 -0.000129192 39 1 0.000075372 0.000118039 0.000107635 40 1 -0.000030944 -0.000033612 0.000043767 41 1 -0.000001168 0.000030553 -0.000040340 42 1 -0.000008202 0.000010413 0.000041067 ------------------------------------------------------------------- Cartesian Forces: Max 0.009235092 RMS 0.001245488 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000407( 1) 3 N 2 -0.001686( 2) 1 -0.006080( 42) 4 C 3 -0.000797( 3) 2 -0.006992( 43) 1 0.000370( 82) 0 5 C 4 0.000169( 4) 3 -0.004076( 44) 2 0.000088( 83) 0 6 C 1 0.000641( 5) 2 -0.002359( 45) 3 0.000409( 84) 0 7 C 6 -0.000615( 6) 1 -0.000524( 46) 2 0.000461( 85) 0 8 Si 7 0.000052( 7) 6 -0.000879( 47) 1 -0.000067( 86) 0 9 C 8 -0.000124( 8) 7 0.000462( 48) 6 0.000100( 87) 0 10 C 8 0.000004( 9) 7 -0.000102( 49) 6 -0.000200( 88) 0 11 C 8 -0.000084( 10) 7 0.000558( 50) 6 -0.001000( 89) 0 12 Si 7 0.000472( 11) 6 -0.000399( 51) 1 0.017961( 90) 0 13 C 12 0.000022( 12) 7 0.000133( 52) 6 -0.000444( 91) 0 14 C 12 -0.000100( 13) 7 0.000778( 53) 6 -0.000423( 92) 0 15 C 12 -0.000022( 14) 7 0.001102( 54) 6 0.001004( 93) 0 16 C 3 0.000018( 15) 2 0.000175( 55) 1 -0.000043( 94) 0 17 H 1 0.000022( 16) 2 0.000101( 56) 3 0.000081( 95) 0 18 H 2 -0.000018( 17) 1 -0.000118( 57) 6 0.000081( 96) 0 19 H 4 0.000017( 18) 3 -0.000063( 58) 2 -0.000068( 97) 0 20 H 5 -0.000110( 19) 4 0.000332( 59) 3 -0.000080( 98) 0 21 H 7 0.000035( 20) 6 0.000448( 60) 1 0.000548( 99) 0 22 H 9 0.000032( 21) 8 -0.000052( 61) 7 -0.000029( 100) 0 23 H 9 -0.000039( 22) 8 0.000244( 62) 7 -0.000026( 101) 0 24 H 9 0.000031( 23) 8 -0.000204( 63) 7 -0.000050( 102) 0 25 H 10 0.000003( 24) 8 0.000059( 64) 7 -0.000097( 103) 0 26 H 10 -0.000027( 25) 8 -0.000084( 65) 7 -0.000076( 104) 0 27 H 10 -0.000006( 26) 8 0.000060( 66) 7 -0.000001( 105) 0 28 H 11 0.000001( 27) 8 0.000139( 67) 7 -0.000037( 106) 0 29 H 11 -0.000106( 28) 8 0.000021( 68) 7 -0.000158( 107) 0 30 H 11 -0.000031( 29) 8 -0.000213( 69) 7 -0.000234( 108) 0 31 H 13 0.000014( 30) 12 0.000001( 70) 7 -0.000020( 109) 0 32 H 13 -0.000102( 31) 12 0.000024( 71) 7 -0.000012( 110) 0 33 H 13 0.000031( 32) 12 0.000068( 72) 7 -0.000004( 111) 0 34 H 14 0.000011( 33) 12 0.000169( 73) 7 -0.000008( 112) 0 35 H 14 -0.000016( 34) 12 -0.000042( 74) 7 -0.000017( 113) 0 36 H 14 -0.000038( 35) 12 -0.000134( 75) 7 -0.000111( 114) 0 37 H 15 0.000031( 36) 12 0.000137( 76) 7 -0.000083( 115) 0 38 H 15 -0.000212( 37) 12 -0.000473( 77) 7 -0.000101( 116) 0 39 H 15 -0.000058( 38) 12 0.000330( 78) 7 0.000091( 117) 0 40 H 16 -0.000002( 39) 3 0.000098( 79) 2 0.000080( 118) 0 41 H 16 -0.000017( 40) 3 -0.000075( 80) 2 0.000059( 119) 0 42 H 16 0.000009( 41) 3 0.000083( 81) 2 -0.000022( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.017961217 RMS 0.001922347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 10 out of a maximum of 130 on scan point 10 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 2 3 4 6 7 5 10 9 Trust test=-3.71D-01 RLast= 7.13D-02 DXMaxT set to 5.00D-02 Eigenvalues --- 0.00160 0.00184 0.00324 0.00460 0.00673 Eigenvalues --- 0.00762 0.01126 0.02316 0.03592 0.04094 Eigenvalues --- 0.05126 0.07106 0.07642 0.07729 0.07818 Eigenvalues --- 0.07986 0.08069 0.08186 0.08272 0.08339 Eigenvalues --- 0.08443 0.08892 0.09222 0.09289 0.09679 Eigenvalues --- 0.10210 0.10644 0.13130 0.13293 0.15969 Eigenvalues --- 0.16912 0.17701 0.17820 0.18320 0.18672 Eigenvalues --- 0.18734 0.19355 0.19624 0.19895 0.20082 Eigenvalues --- 0.20558 0.20996 0.21340 0.21800 0.22289 Eigenvalues --- 0.23099 0.24345 0.26524 0.28293 0.28367 Eigenvalues --- 0.29945 0.30126 0.30264 0.30679 0.31126 Eigenvalues --- 0.31512 0.31663 0.31745 0.32339 0.32490 Eigenvalues --- 0.32692 0.33093 0.33187 0.33660 0.33787 Eigenvalues --- 0.33858 0.34124 0.34238 0.34810 0.35097 Eigenvalues --- 0.35138 0.35913 0.36201 0.36404 0.37625 Eigenvalues --- 0.38079 0.38336 0.38365 0.38403 0.38406 Eigenvalues --- 0.38454 0.38502 0.38527 0.38585 0.38607 Eigenvalues --- 0.38627 0.38757 0.38986 0.39202 0.39289 Eigenvalues --- 0.39472 0.39561 0.39877 0.40208 0.40630 Eigenvalues --- 0.40796 0.41163 0.41247 0.41315 0.41615 Eigenvalues --- 0.42303 0.43886 0.44810 0.46583 0.47271 Eigenvalues --- 0.49195 0.50066 0.51846 0.52748 0.56254 Eigenvalues --- 0.58722 0.61687 0.62932 0.76110 0.84100 Eigenvalues --- 0.96738 2.12059 3.47178 24.160241000.00000 RFO step: Lambda=-5.56472741D-05. Quartic linear search produced a step of -0.95632. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.492 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.56689 -0.00041 0.00009 0.00006 0.00014 2.56704 r2 2.55165 -0.00169 -0.00012 -0.00025 -0.00037 2.55127 r3 2.53529 -0.00080 0.00017 0.00018 0.00035 2.53564 r4 2.58102 0.00017 -0.00014 -0.00025 -0.00039 2.58063 r5 2.66374 0.00064 -0.00019 -0.00005 -0.00025 2.66349 r6 2.82916 -0.00061 -0.00041 -0.00082 -0.00123 2.82793 r7 3.71601 0.00005 0.00017 -0.00003 0.00013 3.71614 r8 3.56466 -0.00012 -0.00018 -0.00022 -0.00041 3.56425 r9 3.55105 0.00000 0.00027 0.00006 0.00033 3.55138 r10 3.55311 -0.00008 -0.00016 -0.00009 -0.00025 3.55286 r11 3.65916 0.00047 0.00051 0.00158 0.00210 3.66125 r12 3.55314 0.00002 -0.00011 -0.00007 -0.00017 3.55296 r13 3.56182 -0.00010 0.00015 -0.00020 -0.00005 3.56177 r14 3.57463 -0.00002 0.00020 -0.00026 -0.00006 3.57457 r15 2.82407 0.00002 -0.00003 -0.00005 -0.00007 2.82400 r16 2.01936 0.00002 -0.00011 -0.00003 -0.00014 2.01922 r17 2.02093 -0.00002 0.00001 -0.00001 0.00000 2.02094 r18 2.01983 0.00002 -0.00001 0.00000 0.00000 2.01983 r19 2.01428 -0.00011 -0.00004 -0.00003 -0.00007 2.01421 r20 2.06558 0.00003 0.00003 -0.00023 -0.00021 2.06537 r21 2.05744 0.00003 -0.00002 0.00005 0.00003 2.05747 r22 2.05412 -0.00004 0.00000 -0.00004 -0.00004 2.05407 r23 2.05332 0.00003 0.00019 0.00006 0.00025 2.05357 r24 2.05699 0.00000 -0.00005 -0.00001 -0.00006 2.05692 r25 2.05673 -0.00003 0.00002 -0.00001 0.00002 2.05674 r26 2.05011 -0.00001 0.00006 -0.00014 -0.00008 2.05002 r27 2.05736 0.00000 0.00004 -0.00004 0.00000 2.05736 r28 2.05132 -0.00011 -0.00015 0.00004 -0.00011 2.05121 r29 2.05489 -0.00003 0.00011 -0.00009 0.00002 2.05491 r30 2.05702 0.00001 0.00000 0.00001 0.00002 2.05704 r31 2.05282 -0.00010 -0.00003 -0.00001 -0.00005 2.05278 r32 2.05483 0.00003 0.00007 -0.00007 -0.00001 2.05483 r33 2.05646 0.00001 0.00002 -0.00004 -0.00003 2.05643 r34 2.05590 -0.00002 -0.00003 -0.00004 -0.00006 2.05583 r35 2.05648 -0.00004 -0.00003 0.00010 0.00007 2.05655 r36 2.05592 0.00003 0.00002 0.00000 0.00002 2.05594 r37 2.04918 -0.00021 -0.00067 -0.00006 -0.00073 2.04845 r38 2.05771 -0.00006 0.00037 -0.00022 0.00015 2.05786 r39 2.03984 0.00000 -0.00007 -0.00003 -0.00010 2.03974 r40 2.03669 -0.00002 -0.00005 -0.00002 -0.00007 2.03662 r41 2.03938 0.00001 0.00012 0.00005 0.00016 2.03954 a1 2.11746 -0.00608 0.00011 0.00006 0.00017 2.11762 a2 2.08533 -0.00699 -0.00014 -0.00038 -0.00052 2.08481 a3 2.12369 -0.00408 0.00004 -0.00015 -0.00011 2.12359 a4 2.11153 -0.00236 0.00001 0.00013 0.00014 2.11167 a5 2.10081 -0.00052 -0.00015 0.00001 -0.00014 2.10067 a6 1.93223 -0.00088 0.00137 -0.00210 -0.00073 1.93150 a7 1.93070 0.00046 0.00048 -0.00044 0.00004 1.93073 a8 1.86831 -0.00010 -0.00192 0.00116 -0.00075 1.86756 a9 1.95815 0.00056 0.00224 -0.00005 0.00220 1.96035 a10 2.03163 -0.00040 -0.00111 -0.00060 -0.00171 2.02992 a11 1.89095 0.00013 -0.00062 0.00082 0.00020 1.89115 a12 1.86030 0.00078 0.00083 -0.00061 0.00022 1.86052 a13 2.00002 0.00110 0.00010 0.00235 0.00245 2.00247 a14 2.08357 0.00018 0.00011 0.00033 0.00044 2.08401 a15 2.07490 0.00010 -0.00011 -0.00014 -0.00025 2.07465 a16 2.13163 -0.00012 -0.00020 -0.00028 -0.00048 2.13115 a17 2.03916 -0.00006 -0.00003 -0.00003 -0.00006 2.03910 a18 2.06472 0.00033 -0.00017 0.00007 -0.00010 2.06463 a19 1.87089 0.00045 0.00035 0.00201 0.00236 1.87325 a20 1.88962 -0.00005 0.00011 -0.00038 -0.00027 1.88935 a21 1.96907 0.00024 0.00049 0.00081 0.00130 1.97036 a22 1.97636 -0.00020 -0.00069 -0.00045 -0.00115 1.97521 a23 1.91192 0.00006 0.00057 -0.00047 0.00010 1.91202 a24 1.94644 -0.00008 -0.00003 0.00010 0.00007 1.94651 a25 1.97840 0.00006 -0.00034 0.00048 0.00013 1.97853 a26 1.89575 0.00014 -0.00054 0.00042 -0.00012 1.89563 a27 1.98226 0.00002 0.00117 -0.00025 0.00092 1.98318 a28 1.95890 -0.00021 -0.00081 -0.00017 -0.00098 1.95792 a29 1.90121 0.00000 0.00003 -0.00049 -0.00046 1.90075 a30 1.97906 0.00002 0.00024 -0.00052 -0.00028 1.97878 a31 1.95735 0.00007 -0.00024 0.00087 0.00063 1.95798 a32 1.93011 0.00017 -0.00041 0.00074 0.00033 1.93045 a33 1.94416 -0.00004 0.00092 0.00038 0.00130 1.94546 a34 1.96180 -0.00013 -0.00034 -0.00130 -0.00164 1.96016 a35 1.95108 0.00014 -0.00050 0.00057 0.00007 1.95114 a36 2.00645 -0.00047 -0.00112 -0.00081 -0.00192 2.00453 a37 1.88818 0.00033 0.00177 0.00025 0.00202 1.89020 a38 1.90405 0.00010 -0.00002 0.00007 0.00005 1.90410 a39 1.89989 -0.00007 -0.00022 -0.00014 -0.00036 1.89953 a40 1.90313 0.00008 0.00033 0.00018 0.00051 1.90364 d1 0.00460 0.00037 -0.00016 -0.00041 -0.00057 0.00403 d2 -0.00753 0.00009 0.00021 0.00035 0.00057 -0.00697 d3 0.01555 0.00041 -0.00051 -0.00033 -0.00084 0.01471 d4 3.19391 0.00046 0.00103 0.00134 0.00236 3.19627 d6 5.86789 0.00010 -0.00016 -0.01114 -0.01130 5.85659 d7 3.80887 -0.00020 0.00057 -0.01070 -0.01013 3.79873 d8 1.67920 -0.00100 0.00129 -0.01221 -0.01093 1.66828 d10 3.08006 -0.00044 -0.00403 0.00359 -0.00044 3.07962 d11 1.02933 -0.00042 -0.00380 0.00229 -0.00151 1.02783 d12 5.21532 0.00100 -0.00218 0.00424 0.00206 5.21738 d13 3.13929 -0.00004 0.00307 0.00093 0.00400 3.14329 d14 3.14127 0.00008 0.00057 0.00002 0.00059 3.14185 d15 3.15095 0.00008 -0.00021 -0.00019 -0.00041 3.15054 d16 3.13424 -0.00007 -0.00033 0.00016 -0.00018 3.13406 d17 3.13077 -0.00008 -0.00021 -0.00019 -0.00039 3.13038 d18 5.70742 0.00055 -0.00145 0.00304 0.00160 5.70902 d19 3.15615 -0.00003 -0.00330 0.00809 0.00478 3.16093 d20 1.09170 -0.00003 -0.00349 0.00761 0.00411 1.09582 d21 5.22064 -0.00005 -0.00348 0.00728 0.00380 5.22444 d22 3.12187 -0.00010 -0.00804 -0.01602 -0.02406 3.09781 d23 1.05515 -0.00008 -0.00834 -0.01558 -0.02392 1.03123 d24 5.21199 0.00000 -0.00770 -0.01600 -0.02370 5.18829 d25 3.14263 -0.00004 -0.01706 0.00547 -0.01159 3.13104 d26 1.06507 -0.00016 -0.01757 0.00522 -0.01235 1.05272 d27 5.20308 -0.00023 -0.01814 0.00536 -0.01278 5.19030 d28 3.29574 -0.00002 -0.00326 0.00594 0.00267 3.29841 d29 1.21724 -0.00001 -0.00342 0.00674 0.00331 1.22056 d30 5.36054 0.00000 -0.00322 0.00632 0.00310 5.36364 d31 3.13333 -0.00001 -0.00425 0.00251 -0.00174 3.13159 d32 1.05201 -0.00002 -0.00457 0.00157 -0.00300 1.04902 d33 5.22462 -0.00011 -0.00519 0.00229 -0.00290 5.22172 d34 1.61305 -0.00008 0.00922 -0.01261 -0.00339 1.60966 d35 -0.55447 -0.00010 0.01042 -0.01271 -0.00229 -0.55676 d36 3.64808 0.00009 0.01023 -0.01206 -0.00183 3.64625 d37 -1.11132 0.00008 0.03126 0.01165 0.04291 -1.06841 d38 3.08296 0.00006 0.03230 0.01201 0.04431 3.12727 d39 0.99826 -0.00002 0.03144 0.01165 0.04309 1.04135 d5 7.63354 -0.00007 -0.00273 0.00485 0.00213 7.63567 d9 3.66519 0.01796 0.00000 0.00000 0.00000 3.66519 Item Value Threshold Converged? Maximum Force 0.006992 0.002500 NO RMS Force 0.001008 0.001667 YES Maximum Displacement 0.044308 0.010000 NO RMS Displacement 0.008357 0.006667 NO Predicted change in Energy=-2.212246D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.358416( 1) 3 3 N 2 1.350077( 2) 1 121.331( 42) 4 4 C 3 1.341804( 3) 2 119.451( 43) 1 0.231( 82) 0 5 5 C 4 1.365611( 4) 3 121.673( 44) 2 -0.399( 83) 0 6 6 C 1 1.409460( 5) 2 120.990( 45) 3 0.843( 84) 0 7 7 C 6 1.496477( 6) 1 120.359( 46) 2 183.133( 85) 0 8 8 Si 7 1.966498( 7) 6 110.667( 47) 1 437.491( 86) 0 9 9 C 8 1.886119( 8) 7 110.623( 48) 6 335.558( 87) 0 10 10 C 8 1.879310( 9) 7 107.003( 49) 6 217.651( 88) 0 11 11 C 8 1.880092( 10) 7 112.320( 50) 6 95.585( 89) 0 12 12 Si 7 1.937452( 11) 6 116.306( 51) 1 210.000( 90) 0 13 13 C 12 1.880147( 12) 7 108.355( 52) 6 176.449( 91) 0 14 14 C 12 1.884806( 13) 7 106.600( 53) 6 58.890( 92) 0 15 15 C 12 1.891581( 14) 7 114.733( 54) 6 298.934( 93) 0 16 16 C 3 1.494396( 15) 2 119.405( 55) 1 180.097( 94) 0 17 17 H 1 1.068523( 16) 2 118.869( 56) 3 180.015( 95) 0 18 18 H 2 1.069433( 17) 1 122.106( 57) 6 180.513( 96) 0 19 19 H 4 1.068846( 18) 3 116.832( 58) 2 179.568( 97) 0 20 20 H 5 1.065872( 19) 4 118.294( 59) 3 179.358( 98) 0 21 21 H 7 1.092946( 20) 6 107.329( 60) 1 327.103( 99) 0 22 22 H 9 1.088769( 21) 8 108.252( 61) 7 181.108(100) 0 23 23 H 9 1.086968( 22) 8 112.894( 62) 7 62.786(101) 0 24 24 H 9 1.086701( 23) 8 113.171( 63) 7 299.338(102) 0 25 25 H 10 1.088478( 24) 8 109.551( 64) 7 177.491(103) 0 26 26 H 10 1.088382( 25) 8 111.527( 65) 7 59.085(104) 0 27 27 H 10 1.084826( 26) 8 113.362( 66) 7 297.267(105) 0 28 28 H 11 1.088707( 27) 8 108.612( 67) 7 179.395(106) 0 29 29 H 11 1.085452( 28) 8 113.628( 68) 7 60.316(107) 0 30 30 H 11 1.087413( 29) 8 112.181( 69) 7 297.382(108) 0 31 31 H 13 1.088539( 30) 12 108.905( 70) 7 188.985(109) 0 32 32 H 13 1.086283( 31) 12 113.376( 71) 7 69.933(110) 0 33 33 H 13 1.087367( 32) 12 112.184( 72) 7 307.314(111) 0 34 34 H 14 1.088217( 33) 12 110.606( 73) 7 179.427(112) 0 35 35 H 14 1.087899( 34) 12 111.467( 74) 7 60.104(113) 0 36 36 H 14 1.088281( 35) 12 112.309( 75) 7 299.182(114) 0 37 37 H 15 1.087957( 36) 12 111.792( 76) 7 92.227(115) 0 38 38 H 15 1.083991( 37) 12 114.851( 77) 7 -31.900(116) 0 39 39 H 15 1.088971( 38) 12 108.301( 78) 7 208.915(117) 0 40 40 H 16 1.079383( 39) 3 109.097( 79) 2 -61.215(118) 0 41 41 H 16 1.077733( 40) 3 108.835( 80) 2 179.179(119) 0 42 42 H 16 1.079279( 41) 3 109.071( 81) 2 59.665(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.358416 3 7 0 1.153206 0.000000 2.060430 4 6 0 2.324282 0.004711 1.405452 5 6 0 2.382786 0.001435 0.041099 6 6 0 1.208144 -0.017774 -0.725706 7 6 0 1.193720 0.053012 -2.220439 8 14 0 0.865833 1.895361 -2.824883 9 6 0 -0.048619 2.876724 -1.498930 10 6 0 -0.231864 1.787388 -4.346464 11 6 0 2.459998 2.815663 -3.207540 12 14 0 2.650930 -0.836686 -3.136244 13 6 0 2.355547 -0.703439 -4.988256 14 6 0 2.583121 -2.648923 -2.622733 15 6 0 4.371014 -0.164945 -2.726178 16 6 0 1.102982 -0.002204 3.553981 17 1 0 -0.935734 0.000245 -0.515890 18 1 0 -0.905866 0.005221 1.926805 19 1 0 3.210889 0.011700 2.002370 20 1 0 3.341964 0.016006 -0.423496 21 1 0 0.291127 -0.460040 -2.561957 22 1 0 -0.226983 3.880880 -1.880079 23 1 0 0.523224 2.981324 -0.580478 24 1 0 -1.019729 2.457315 -1.250008 25 1 0 -0.476700 2.790484 -4.690900 26 1 0 -1.172385 1.286154 -4.125648 27 1 0 0.233453 1.266437 -5.176487 28 1 0 2.209054 3.819812 -3.545169 29 1 0 3.051504 2.353738 -3.991729 30 1 0 3.091654 2.925366 -2.329221 31 1 0 3.076894 -1.332629 -5.506613 32 1 0 2.478299 0.305053 -5.372818 33 1 0 1.365651 -1.052430 -5.272294 34 1 0 3.373492 -3.215286 -3.111367 35 1 0 1.636498 -3.106665 -2.901844 36 1 0 2.709341 -2.779239 -1.549680 37 1 0 4.830272 -0.706702 -1.902023 38 1 0 4.404462 0.894928 -2.501267 39 1 0 5.014690 -0.322814 -3.590248 40 1 0 0.599461 0.890814 3.891700 41 1 0 2.110643 -0.016478 3.935978 42 1 0 0.577018 -0.883538 3.887828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358416 0.000000 3 N 2.361198 1.350077 0.000000 4 C 2.716175 2.324763 1.341804 0.000000 5 C 2.383141 2.722682 2.364227 1.365611 0.000000 6 C 1.409460 2.409045 2.786735 2.405848 1.402905 7 C 2.521533 3.773060 4.281389 3.798367 2.555600 8 Si 3.510274 4.673548 5.247977 4.857712 3.755257 9 C 3.244179 4.054915 4.731698 4.723828 4.068256 10 C 4.705344 5.982824 6.794223 6.541893 5.410797 11 C 4.926242 5.901484 6.114505 5.403662 4.298778 12 Si 4.190883 5.284832 5.472536 4.630514 3.296947 13 C 5.561126 6.806150 7.185014 6.432881 5.078582 14 C 4.535199 5.434966 5.567178 4.830637 3.763048 15 C 5.154126 5.984721 5.770019 4.613921 3.411532 16 C 3.721203 2.457046 1.494396 2.471396 3.738750 17 H 1.068523 2.094904 3.316790 3.784083 3.364939 18 H 2.129131 1.069433 2.063410 3.271951 3.790928 19 H 3.784102 3.274847 2.058535 1.068846 2.128954 20 H 3.368728 3.787372 3.310711 2.093050 1.065872 21 H 2.619163 3.957994 4.724540 4.482192 3.371037 22 H 4.318269 5.059704 5.700330 5.685803 5.054890 23 H 3.082047 3.594630 4.032315 4.005990 3.567081 24 H 2.939517 3.725872 4.660369 4.924342 4.390377 25 H 5.478922 6.678943 7.484909 7.264403 6.192517 26 H 4.477683 5.753576 6.732765 6.667972 5.625968 27 H 5.334265 6.660580 7.404241 7.020359 5.782998 28 H 5.660310 6.596669 6.865022 6.251154 5.241326 29 H 5.548483 6.593619 6.765519 5.930965 4.716377 30 H 4.851944 5.631586 5.619999 4.802798 3.830180 31 H 6.447167 7.640144 7.920645 7.080364 5.747923 32 H 5.924711 7.179453 7.556594 6.786669 5.423265 33 H 5.547044 6.851199 7.410910 6.828529 5.511564 34 H 5.603491 6.457358 6.481915 5.645430 4.611597 35 H 4.555238 5.520807 5.874445 5.357846 4.344899 36 H 4.179259 4.849920 4.814418 4.078168 3.220150 37 H 5.239146 5.870385 5.451723 4.210165 3.204273 38 H 5.143590 5.924301 5.672799 4.514653 3.368846 39 H 6.175857 7.052702 6.851674 5.683537 4.496525 40 H 4.037107 2.751441 2.110387 3.153032 4.335709 41 H 4.466208 3.331503 2.105858 2.539616 3.904416 42 H 4.028498 2.740713 2.109980 3.162927 4.340657 6 7 8 9 10 6 C 0.000000 7 C 1.496477 0.000000 8 Si 2.860735 1.966498 0.000000 9 C 3.248915 3.168175 1.886119 0.000000 10 C 4.294429 3.091979 1.879310 3.054289 0.000000 11 C 3.969257 3.195320 1.880092 3.035826 3.098487 12 Si 2.926250 1.937452 3.278353 4.874195 4.081776 13 C 4.467214 3.095621 3.695023 5.547340 3.648398 14 C 3.523097 3.064756 4.862146 6.222681 5.529579 15 C 3.745302 3.224666 4.067051 5.503731 5.255798 16 C 4.281007 5.775396 6.659346 5.928433 8.209840 17 H 2.154197 2.728158 3.488346 3.166618 4.285162 18 H 3.391959 4.648675 5.412032 4.551490 6.556242 19 H 3.384414 4.680042 5.687692 5.576008 7.437292 20 H 2.155379 2.800950 3.928086 4.564682 5.594615 21 H 2.099603 1.092946 2.438715 3.518444 2.917005 22 H 4.311806 4.097172 2.455440 1.088769 3.235087 23 H 3.079740 3.422580 2.516754 1.086968 4.022225 24 H 3.371109 3.409071 2.520191 1.086701 3.264594 25 H 5.142740 4.048115 2.466913 3.221702 1.088478 26 H 4.350489 3.278554 2.493482 3.269925 1.088382 27 H 4.733780 3.336575 2.515053 4.024552 1.084826 28 H 4.866032 4.120024 2.454907 3.189608 3.275806 29 H 4.437223 3.447052 2.519683 4.012272 3.350686 30 H 3.844599 3.444474 2.502173 3.248548 4.050930 31 H 5.298881 4.033024 4.743458 6.599168 4.693435 32 H 4.828370 3.413380 3.408974 5.292053 3.255104 33 H 4.665488 3.250443 3.863821 5.628205 3.387297 34 H 4.539183 4.028266 5.699925 7.171010 6.288942 35 H 3.802671 3.262503 5.061632 6.372498 5.434101 36 H 3.249340 3.281565 5.184260 6.292761 6.109563 37 H 3.870162 3.728681 4.831064 6.066878 6.149878 38 H 3.768566 3.331148 3.691543 4.976156 5.069196 39 H 4.773724 4.076449 4.766456 6.344112 5.705361 40 H 4.745152 6.197846 6.796510 5.781240 8.328402 41 H 4.748243 6.224712 7.135399 6.524665 8.794323 42 H 4.736303 6.210344 7.270913 6.599102 8.694348 11 12 13 14 15 11 C 0.000000 12 Si 3.658031 0.000000 13 C 3.945368 1.880147 0.000000 14 C 5.497168 1.884806 3.071221 0.000000 15 C 3.573194 1.891581 3.077186 3.062255 0.000000 16 C 7.449834 6.917486 8.662012 6.880968 7.081448 17 H 5.167452 4.520052 5.597299 4.882542 5.751021 18 H 6.751973 6.244524 7.678352 6.317896 7.037377 19 H 5.963993 5.238194 7.078975 5.372577 4.871987 20 H 4.045595 2.926365 4.725214 3.537560 2.528642 21 H 3.981333 2.457709 3.194996 3.169879 4.093840 22 H 3.180678 5.667077 6.111154 7.147485 6.182731 23 H 3.268027 5.063228 6.030207 6.333535 5.413736 24 H 4.008597 5.280347 5.946204 6.398325 6.173770 25 H 3.290165 5.035413 4.507498 6.574722 6.007913 26 H 4.046792 4.483649 4.141121 5.643351 5.898600 27 H 3.351769 3.798672 2.901572 5.231887 5.017198 28 H 1.088707 4.695259 4.750132 6.544872 4.606855 29 H 1.085452 3.327329 3.289947 5.207701 3.112312 30 H 1.087413 3.872798 4.558568 5.605127 3.368139 31 H 4.782742 2.458872 1.088539 3.208302 3.281623 32 H 3.315408 2.517068 1.086283 4.037317 3.287548 33 H 4.519176 2.502238 1.087367 3.324333 4.037640 34 H 6.100496 2.486051 3.296710 1.088217 3.232336 35 H 5.987117 2.497362 3.262766 1.087899 4.020218 36 H 5.840684 2.508806 4.032111 1.088281 3.313583 37 H 4.441804 2.507934 3.955895 3.056360 1.087957 38 H 2.822938 2.544908 3.596935 3.986341 1.083991 39 H 4.064843 2.461209 3.028257 3.501342 1.088971 40 H 7.587216 7.522285 9.191251 7.674795 7.689964 41 H 7.692394 7.140097 8.953985 7.083057 7.036735 42 H 8.220337 7.323994 9.054306 7.037644 7.658711 16 17 18 19 20 16 C 0.000000 17 H 4.551947 0.000000 18 H 2.585193 2.442883 0.000000 19 H 2.617434 4.851417 4.117453 0.000000 20 H 4.564394 4.278725 4.854698 2.429409 0.000000 21 H 6.186551 2.429700 4.668859 5.438807 3.755960 22 H 6.810003 4.174047 5.474850 6.470157 5.458596 23 H 5.131404 3.319573 4.145595 4.765849 4.094270 24 H 5.799434 2.565770 4.014707 5.870019 5.066307 25 H 8.847178 5.042505 7.192768 8.131410 6.363227 26 H 8.112574 3.839260 6.192254 7.641330 5.974826 27 H 8.864908 4.969045 7.303799 7.872451 5.815267 28 H 8.138128 5.801321 7.361817 6.802984 5.049482 29 H 8.141556 5.789513 7.497024 6.437373 4.275703 30 H 6.865679 5.297580 6.528489 5.221719 3.486950 31 H 9.368069 6.541029 8.538614 7.629548 5.265658 32 H 9.037347 5.944601 8.051520 7.417287 5.032420 33 H 8.892418 5.387753 7.622693 7.580106 5.343988 34 H 7.739895 5.970391 7.353077 6.048982 4.203200 35 H 7.183314 4.686368 6.281983 6.021148 4.336115 36 H 6.028239 4.699024 5.736627 4.545101 3.079268 37 H 6.645072 5.972267 6.933256 4.287515 2.218876 38 H 6.954901 5.767138 6.971297 4.742094 2.493700 39 H 8.151335 6.705490 8.099288 5.885828 3.597378 40 H 1.079383 4.751503 2.628896 3.340953 5.187246 41 H 1.077733 5.394426 3.624441 2.224898 4.530146 42 H 1.079279 4.739433 2.614277 3.360607 5.200156 21 22 23 24 25 21 H 0.000000 22 H 4.424589 0.000000 23 H 3.977829 1.749564 0.000000 24 H 3.456952 1.746990 1.761692 0.000000 25 H 3.960792 3.025234 4.234601 3.499375 0.000000 26 H 2.763366 3.559349 4.279827 3.108733 1.751142 27 H 3.133659 4.232449 4.914073 4.290209 1.750095 28 H 4.791898 2.951361 3.512048 4.189177 3.096044 29 H 4.193003 4.188044 4.292168 4.909450 3.623232 30 H 4.399783 3.482540 3.107743 4.276358 4.281223 31 H 4.146433 7.158773 7.028388 7.018880 5.503951 32 H 3.642805 5.683689 5.826773 5.819450 3.921020 33 H 2.975139 6.195253 6.244518 5.846976 4.301194 34 H 4.170635 8.052022 7.275122 7.412384 7.306721 35 H 2.988339 7.303585 6.609973 6.382944 6.514806 36 H 3.500163 7.286175 6.237191 6.435624 7.144224 37 H 4.593494 6.828047 5.822258 6.682712 6.940612 38 H 4.331183 5.545455 4.806921 5.781742 5.675682 39 H 4.836141 6.933316 6.336349 7.044150 6.407763 40 H 6.600724 6.552628 4.937248 5.613632 8.855952 41 H 6.762436 7.381085 5.648459 6.543190 9.433791 42 H 6.469992 7.524283 5.908114 6.333108 9.391663 26 27 28 29 30 26 H 0.000000 27 H 1.755287 0.000000 28 H 4.265033 3.617171 0.000000 29 H 4.358774 3.244578 1.748860 0.000000 30 H 4.908787 4.362142 1.748584 1.758495 0.000000 31 H 5.178945 3.866430 5.581045 3.985576 5.312868 32 H 3.980639 2.449926 3.970684 2.536352 4.062725 33 H 3.636675 2.582285 5.237656 4.010477 5.240575 34 H 6.477401 5.848966 7.143998 5.647365 6.196676 35 H 5.355780 5.125091 6.979812 5.745093 6.231435 36 H 6.183108 5.970866 6.912289 5.694570 5.770300 37 H 6.704318 5.978807 5.482704 4.110617 4.049347 38 H 5.821760 4.969118 3.803221 2.485980 2.423993 39 H 6.415242 5.282244 5.003497 3.343533 3.979816 40 H 8.220316 9.083340 8.153333 8.384576 7.003591 41 H 8.801417 9.391844 8.407994 8.327765 6.990675 42 H 8.484324 9.322137 8.946200 8.870764 7.712512 31 32 33 34 35 31 H 0.000000 32 H 1.748776 0.000000 33 H 1.749791 1.758082 0.000000 34 H 3.060975 4.278822 3.657728 0.000000 35 H 3.465078 4.295831 3.148376 1.752953 0.000000 36 H 4.229077 4.917583 4.318011 1.752170 1.756857 37 H 4.056993 4.312986 4.845808 3.142883 4.118211 38 H 3.969452 3.507686 4.550293 4.281236 4.882093 39 H 2.906413 3.163076 4.083761 3.359948 4.431242 40 H 9.970439 9.471243 9.399044 8.578942 7.950316 41 H 9.582715 9.321601 9.296262 7.841698 7.518636 42 H 9.731730 9.528231 9.195558 7.889616 7.222495 36 37 38 39 40 36 H 0.000000 37 H 2.986286 0.000000 38 H 4.156736 1.762279 0.000000 39 H 3.938600 1.741116 1.743891 0.000000 40 H 6.894164 7.349765 7.439629 8.771926 0.000000 41 H 6.171202 6.477271 6.894229 8.072881 1.763182 42 H 6.140600 7.186363 7.657206 8.713723 1.774498 41 42 41 H 0.000000 42 H 1.762419 0.000000 Interatomic angles: C1-C2-N3=121.331 C2-N3-C4=119.4508 N3-C4-C5=121.6726 C2-C1-C6=120.9896 C1-C6-C7=120.3595 C6-C7-Si8=110.667 C7-Si8-C9=110.6229 C7-Si8-C10=107.0033 C9-Si8-C10=108.4147 C7-Si8-C11=112.3198 C9-Si8-C11=107.4271 C10-Si8-C11=111.0143 C6-C7-Si12=116.3059 Si8-C7-Si12=114.226 C7-Si12-C13=108.355 C7-Si12-C14=106.6 C13-Si12-C14=109.321 C7-Si12-C15=114.733 C13-Si12-C15=109.3438 C14-Si12-C15=108.3669 C2-N3-C16=119.4049 C4-N3-C16=121.1442 C2-C1-H17=118.8689 C6-C1-H17=120.1363 C1-C2-H18=122.1059 N3-C2-H18=116.5623 N3-C4-H19=116.8317 C5-C4-H19=121.4957 C4-C5-H20=118.2943 C6-C7-H21=107.3294 Si8-C7-H21=101.8906 Si12-C7-H21=104.9435 Si8-C9-H22=108.2519 Si8-C9-H23=112.8936 H22-C9-H23=107.0516 Si8-C9-H24=113.1713 H22-C9-H24=106.8428 H23-C9-H24=108.2836 Si8-C10-H25=109.5506 Si8-C10-H26=111.5269 H25-C10-H26=107.1114 Si8-C10-H27=113.3616 H25-C10-H27=107.2724 H26-C10-H27=107.7424 Si8-C11-H28=108.6119 Si8-C11-H29=113.6279 H28-C11-H29=107.1017 Si8-C11-H30=112.1805 H28-C11-H30=106.9376 H29-C11-H30=108.0547 Si12-C13-H31=108.9047 Si12-C13-H32=113.3759 H31-C13-H32=107.047 Si12-C13-H33=112.1841 H31-C13-H33=107.0597 H32-C13-H33=107.9607 Si12-C14-H34=110.6064 Si12-C14-H35=111.4669 H34-C14-H35=107.3253 Si12-C14-H36=112.3087 H34-C14-H36=107.2284 H35-C14-H36=107.6683 Si12-C15-H37=111.7923 Si12-C15-H38=114.8509 H37-C15-H38=108.4622 Si12-C15-H39=108.3005 H37-C15-H39=106.2228 H38-C15-H39=106.7466 N3-C16-H40=109.0966 N3-C16-H41=108.8348 H40-C16-H41=109.6466 N3-C16-H42=109.0705 H40-C16-H42=110.5783 H41-C16-H42=109.5841 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.776500 0.588753 -1.199270 2 6 0 -3.114731 0.530527 -0.973339 3 7 0 -3.623612 -0.192365 0.047040 4 6 0 -2.792523 -0.864067 0.858548 5 6 0 -1.439393 -0.843349 0.675511 6 6 0 -0.871353 -0.120136 -0.383940 7 6 0 0.603578 0.009105 -0.601471 8 14 0 1.269300 1.702704 0.143950 9 6 0 -0.116729 2.978637 0.235410 10 6 0 2.587202 2.341184 -1.033880 11 6 0 1.959877 1.496049 1.880367 12 14 0 1.677622 -1.537303 -0.144553 13 6 0 3.464154 -1.174096 -0.604267 14 6 0 1.040790 -2.965246 -1.197129 15 6 0 1.590717 -2.052003 1.673581 16 6 0 -5.103071 -0.227970 0.254773 17 1 0 -1.416507 1.173214 -2.018142 18 1 0 -3.817842 1.054541 -1.585492 19 1 0 -3.239644 -1.416713 1.656732 20 1 0 -0.828774 -1.388040 1.358548 21 1 0 0.762993 0.156428 -1.672645 22 1 0 0.297106 3.903725 0.633369 23 1 0 -0.923998 2.679229 0.898863 24 1 0 -0.543623 3.216567 -0.735194 25 1 0 2.954268 3.303786 -0.682534 26 1 0 2.187414 2.496624 -2.034171 27 1 0 3.444054 1.681353 -1.119173 28 1 0 2.319339 2.462870 2.228688 29 1 0 2.795483 0.805563 1.936909 30 1 0 1.201958 1.166502 2.587067 31 1 0 4.047355 -2.087505 -0.501901 32 1 0 3.929344 -0.426301 0.031666 33 1 0 3.563994 -0.845823 -1.636079 34 1 0 1.609812 -3.871241 -0.998123 35 1 0 1.135418 -2.749994 -2.259314 36 1 0 -0.004965 -3.191097 -0.997766 37 1 0 0.815633 -2.795706 1.846208 38 1 0 1.444751 -1.235663 2.371663 39 1 0 2.533452 -2.527685 1.939732 40 1 0 -5.456308 0.772927 0.450980 41 1 0 -5.320697 -0.861102 1.099339 42 1 0 -5.573745 -0.629851 -0.629421 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5658377 0.3040206 0.2398512 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1426.4165969706 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.67316044 A.U. after 9 cycles Convg = 0.8668D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000225650 -0.007820795 -0.000337633 2 6 0.000079554 0.000069736 0.000058137 3 7 -0.000116719 -0.000152556 0.000006270 4 6 0.000022906 0.000057462 -0.000129223 5 6 -0.000607404 0.000128078 -0.000134391 6 6 -0.000063773 0.009053617 0.000480396 7 6 0.003917502 0.002946223 0.000295727 8 14 -0.000042125 -0.000036251 0.000090941 9 6 0.000106509 -0.000018635 0.000043344 10 6 0.000048912 -0.000016551 -0.000017488 11 6 -0.000031890 0.000001599 0.000002619 12 14 -0.002900342 -0.004439488 -0.000196549 13 6 0.000034674 0.000000674 -0.000004095 14 6 0.000010220 0.000021729 -0.000048457 15 6 0.000189992 -0.000375368 -0.000081200 16 6 0.000035379 0.000040452 -0.000010529 17 1 -0.000032123 0.000033949 -0.000081686 18 1 -0.000000700 -0.000017030 -0.000013617 19 1 -0.000002499 -0.000002777 0.000014636 20 1 -0.000104638 0.000065576 -0.000042755 21 1 -0.000098867 0.000189112 -0.000065520 22 1 0.000029431 0.000019751 -0.000019357 23 1 -0.000099910 0.000003877 -0.000007788 24 1 0.000008348 0.000015136 -0.000042961 25 1 -0.000002870 0.000018498 0.000000992 26 1 0.000022626 0.000000528 0.000016230 27 1 -0.000021912 0.000009890 0.000000769 28 1 0.000039450 -0.000001543 -0.000031082 29 1 -0.000023786 0.000003911 0.000055943 30 1 0.000002377 -0.000047095 0.000087885 31 1 -0.000001863 -0.000000591 -0.000010230 32 1 0.000000598 -0.000033145 0.000014028 33 1 -0.000013473 0.000007194 -0.000009618 34 1 -0.000008045 -0.000017368 -0.000005356 35 1 -0.000002543 0.000011215 0.000004748 36 1 0.000031828 -0.000005036 -0.000035706 37 1 0.000013139 0.000061496 0.000010696 38 1 -0.000073462 0.000210067 0.000028350 39 1 -0.000096432 0.000011456 0.000102912 40 1 -0.000021480 -0.000021485 0.000001598 41 1 0.000006688 0.000019289 -0.000000597 42 1 -0.000007628 0.000005199 0.000009619 ------------------------------------------------------------------- Cartesian Forces: Max 0.009053617 RMS 0.001249414 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000241( 1) 3 N 2 -0.000828( 2) 1 -0.003101( 42) 4 C 3 -0.000460( 3) 2 -0.003500( 43) 1 0.001097( 82) 0 5 C 4 0.000146( 4) 3 -0.002021( 44) 2 0.000425( 83) 0 6 C 1 0.000399( 5) 2 -0.001126( 45) 3 0.001005( 84) 0 7 C 6 -0.000259( 6) 1 -0.000404( 46) 2 0.000462( 85) 0 8 Si 7 -0.000105( 7) 6 -0.000549( 47) 1 0.000495( 86) 0 9 C 8 -0.000030( 8) 7 0.000218( 48) 6 -0.000118( 87) 0 10 C 8 -0.000028( 9) 7 0.000049( 49) 6 -0.000060( 88) 0 11 C 8 -0.000056( 10) 7 -0.000394( 50) 6 -0.000423( 89) 0 12 Si 7 0.000079( 11) 6 0.000045( 51) 1 0.017659( 90) 0 13 C 12 0.000005( 12) 7 0.000098( 52) 6 -0.000006( 91) 0 14 C 12 -0.000034( 13) 7 0.000242( 53) 6 0.000138( 92) 0 15 C 12 0.000011( 14) 7 -0.000007( 54) 6 0.000134( 93) 0 16 C 3 0.000000( 15) 2 0.000035( 55) 1 -0.000082( 94) 0 17 H 1 0.000068( 16) 2 0.000113( 56) 3 0.000060( 95) 0 18 H 2 -0.000007( 17) 1 -0.000024( 57) 6 0.000029( 96) 0 19 H 4 0.000006( 18) 3 -0.000027( 58) 2 0.000005( 97) 0 20 H 5 -0.000075( 19) 4 0.000168( 59) 3 -0.000120( 98) 0 21 H 7 0.000013( 20) 6 0.000154( 60) 1 0.000414( 99) 0 22 H 9 0.000020( 21) 8 -0.000052( 61) 7 -0.000047( 100) 0 23 H 9 -0.000059( 22) 8 0.000151( 62) 7 -0.000065( 101) 0 24 H 9 -0.000023( 23) 8 -0.000039( 63) 7 -0.000067( 102) 0 25 H 10 0.000017( 24) 8 -0.000013( 64) 7 -0.000006( 103) 0 26 H 10 -0.000017( 25) 8 -0.000045( 65) 7 -0.000010( 104) 0 27 H 10 -0.000015( 26) 8 0.000039( 66) 7 0.000000( 105) 0 28 H 11 -0.000001( 27) 8 0.000085( 67) 7 -0.000055( 106) 0 29 H 11 -0.000055( 28) 8 -0.000017( 68) 7 -0.000047( 107) 0 30 H 11 0.000068( 29) 8 -0.000143( 69) 7 0.000044( 108) 0 31 H 13 0.000004( 30) 12 0.000020( 70) 7 0.000002( 109) 0 32 H 13 -0.000036( 31) 12 -0.000005( 71) 7 0.000008( 110) 0 33 H 13 0.000012( 32) 12 0.000016( 72) 7 0.000020( 111) 0 34 H 14 0.000006( 33) 12 0.000030( 73) 7 -0.000024( 112) 0 35 H 14 -0.000004( 34) 12 -0.000018( 74) 7 -0.000016( 113) 0 36 H 14 -0.000031( 35) 12 0.000013( 75) 7 -0.000069( 114) 0 37 H 15 -0.000017( 36) 12 0.000094( 76) 7 -0.000079( 115) 0 38 H 15 0.000209( 37) 12 -0.000167( 77) 7 -0.000007( 116) 0 39 H 15 -0.000140( 38) 12 -0.000037( 78) 7 -0.000003( 117) 0 40 H 16 -0.000007( 39) 3 0.000010( 79) 2 0.000056( 118) 0 41 H 16 0.000006( 40) 3 -0.000006( 80) 2 0.000037( 119) 0 42 H 16 0.000002( 41) 3 0.000020( 81) 2 -0.000017( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.017658925 RMS 0.001694588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 11 out of a maximum of 130 on scan point 10 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 2 3 4 6 7 8 5 10 9 11 Trust test= 9.72D-01 RLast= 4.98D-02 DXMaxT set to 7.07D-02 Eigenvalues --- -0.00052 0.00157 0.00300 0.00442 0.00695 Eigenvalues --- 0.00774 0.01114 0.02283 0.03592 0.04094 Eigenvalues --- 0.05129 0.07090 0.07650 0.07729 0.07820 Eigenvalues --- 0.07987 0.08070 0.08191 0.08272 0.08347 Eigenvalues --- 0.08442 0.08898 0.09214 0.09285 0.09678 Eigenvalues --- 0.10210 0.10647 0.13122 0.13299 0.15978 Eigenvalues --- 0.16925 0.17701 0.17819 0.18320 0.18677 Eigenvalues --- 0.18747 0.19355 0.19624 0.19897 0.20086 Eigenvalues --- 0.20559 0.21006 0.21356 0.21801 0.22291 Eigenvalues --- 0.23103 0.24346 0.26527 0.28294 0.28456 Eigenvalues --- 0.29946 0.30125 0.30271 0.30688 0.31125 Eigenvalues --- 0.31519 0.31662 0.31742 0.32339 0.32490 Eigenvalues --- 0.32686 0.33098 0.33199 0.33664 0.33788 Eigenvalues --- 0.33872 0.34123 0.34243 0.34851 0.35098 Eigenvalues --- 0.35139 0.35933 0.36214 0.36404 0.37624 Eigenvalues --- 0.38101 0.38337 0.38366 0.38404 0.38409 Eigenvalues --- 0.38455 0.38502 0.38527 0.38585 0.38609 Eigenvalues --- 0.38639 0.38757 0.38985 0.39202 0.39289 Eigenvalues --- 0.39473 0.39563 0.39877 0.40229 0.40636 Eigenvalues --- 0.40802 0.41164 0.41248 0.41316 0.41615 Eigenvalues --- 0.42464 0.43862 0.44834 0.46581 0.47271 Eigenvalues --- 0.49200 0.50075 0.51846 0.53408 0.56256 Eigenvalues --- 0.58833 0.61740 0.64518 0.76157 0.84077 Eigenvalues --- 0.97393 2.12066 3.47170 24.158971000.00000 RFO step: Lambda=-5.19621540D-04. Quartic linear search produced a step of 1.36488. Maximum step size ( 0.071) exceeded in Quadratic search. -- Step size scaled by 0.006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.56704 -0.00024 0.00007 0.00005 0.00013 2.56716 r2 2.55127 -0.00083 -0.00033 -0.00009 -0.00043 2.55085 r3 2.53564 -0.00046 0.00024 0.00007 0.00031 2.53595 r4 2.58063 0.00015 -0.00033 -0.00009 -0.00042 2.58021 r5 2.66349 0.00040 -0.00006 -0.00015 -0.00021 2.66328 r6 2.82793 -0.00026 -0.00110 -0.00002 -0.00111 2.82682 r7 3.71614 -0.00011 -0.00006 0.00045 0.00040 3.71654 r8 3.56425 -0.00003 -0.00030 -0.00005 -0.00035 3.56390 r9 3.55138 -0.00003 0.00006 0.00004 0.00010 3.55149 r10 3.55286 -0.00006 -0.00011 -0.00009 -0.00020 3.55266 r11 3.66125 0.00008 0.00213 0.00039 0.00253 3.66378 r12 3.55296 0.00000 -0.00008 0.00002 -0.00007 3.55290 r13 3.56177 -0.00003 -0.00028 0.00010 -0.00018 3.56159 r14 3.57457 0.00001 -0.00036 0.00029 -0.00008 3.57449 r15 2.82400 0.00000 -0.00006 0.00001 -0.00006 2.82394 r16 2.01922 0.00007 -0.00004 -0.00006 -0.00009 2.01912 r17 2.02094 -0.00001 -0.00001 0.00000 -0.00001 2.02093 r18 2.01983 0.00001 0.00001 -0.00001 0.00000 2.01983 r19 2.01421 -0.00007 -0.00004 -0.00004 -0.00008 2.01412 r20 2.06537 0.00001 -0.00032 0.00010 -0.00022 2.06515 r21 2.05747 0.00002 0.00007 0.00003 0.00010 2.05757 r22 2.05407 -0.00006 -0.00006 -0.00004 -0.00010 2.05397 r23 2.05357 -0.00002 0.00007 0.00004 0.00011 2.05368 r24 2.05692 0.00002 -0.00001 0.00001 0.00000 2.05692 r25 2.05674 -0.00002 -0.00001 0.00002 0.00000 2.05675 r26 2.05002 -0.00001 -0.00020 0.00001 -0.00019 2.04984 r27 2.05736 0.00000 -0.00006 0.00005 -0.00001 2.05735 r28 2.05121 -0.00006 0.00006 -0.00011 -0.00004 2.05116 r29 2.05491 0.00007 -0.00013 0.00002 -0.00010 2.05481 r30 2.05704 0.00000 0.00002 0.00000 0.00002 2.05706 r31 2.05278 -0.00004 -0.00001 -0.00001 -0.00003 2.05275 r32 2.05483 0.00001 -0.00010 0.00003 -0.00007 2.05475 r33 2.05643 0.00001 -0.00006 0.00001 -0.00005 2.05638 r34 2.05583 0.00000 -0.00005 -0.00002 -0.00006 2.05577 r35 2.05655 -0.00003 0.00013 0.00001 0.00014 2.05669 r36 2.05594 -0.00002 -0.00001 -0.00003 -0.00003 2.05591 r37 2.04845 0.00021 -0.00004 -0.00034 -0.00038 2.04807 r38 2.05786 -0.00014 -0.00033 0.00020 -0.00012 2.05773 r39 2.03974 -0.00001 -0.00003 -0.00011 -0.00014 2.03960 r40 2.03662 0.00001 -0.00002 -0.00004 -0.00006 2.03656 r41 2.03954 0.00000 0.00006 0.00013 0.00019 2.03973 a1 2.11762 -0.00310 0.00007 0.00010 0.00016 2.11779 a2 2.08481 -0.00350 -0.00051 -0.00005 -0.00056 2.08425 a3 2.12359 -0.00202 -0.00020 -0.00001 -0.00021 2.12337 a4 2.11167 -0.00113 0.00017 0.00003 0.00021 2.11187 a5 2.10067 -0.00040 0.00003 -0.00002 0.00000 2.10067 a6 1.93150 -0.00055 -0.00295 0.00087 -0.00208 1.92943 a7 1.93073 0.00022 -0.00063 0.00065 0.00002 1.93075 a8 1.86756 0.00005 0.00171 -0.00114 0.00057 1.86813 a9 1.96035 -0.00039 -0.00020 0.00191 0.00171 1.96206 a10 2.02992 0.00004 -0.00074 -0.00065 -0.00140 2.02852 a11 1.89115 0.00010 0.00116 -0.00019 0.00096 1.89211 a12 1.86052 0.00024 -0.00089 -0.00046 -0.00134 1.85918 a13 2.00247 -0.00001 0.00320 0.00090 0.00411 2.00657 a14 2.08401 0.00004 0.00044 0.00007 0.00051 2.08452 a15 2.07465 0.00011 -0.00018 -0.00011 -0.00029 2.07437 a16 2.13115 -0.00002 -0.00037 -0.00014 -0.00051 2.13064 a17 2.03910 -0.00003 -0.00004 0.00000 -0.00004 2.03906 a18 2.06463 0.00017 0.00011 -0.00009 0.00001 2.06464 a19 1.87325 0.00015 0.00272 0.00013 0.00285 1.87610 a20 1.88935 -0.00005 -0.00053 -0.00036 -0.00089 1.88846 a21 1.97036 0.00015 0.00107 0.00051 0.00158 1.97194 a22 1.97521 -0.00004 -0.00057 -0.00019 -0.00076 1.97445 a23 1.91202 -0.00001 -0.00067 0.00024 -0.00043 1.91159 a24 1.94651 -0.00004 0.00014 -0.00033 -0.00019 1.94632 a25 1.97853 0.00004 0.00067 0.00009 0.00076 1.97929 a26 1.89563 0.00009 0.00061 -0.00068 -0.00007 1.89557 a27 1.98318 -0.00002 -0.00041 0.00079 0.00038 1.98356 a28 1.95792 -0.00014 -0.00019 -0.00022 -0.00041 1.95751 a29 1.90075 0.00002 -0.00067 0.00001 -0.00066 1.90009 a30 1.97878 0.00000 -0.00073 0.00032 -0.00041 1.97837 a31 1.95798 0.00002 0.00120 -0.00031 0.00089 1.95887 a32 1.93045 0.00003 0.00104 -0.00012 0.00092 1.93136 a33 1.94546 -0.00002 0.00046 0.00034 0.00080 1.94626 a34 1.96016 0.00001 -0.00175 -0.00015 -0.00190 1.95826 a35 1.95114 0.00009 0.00081 -0.00041 0.00040 1.95155 a36 2.00453 -0.00017 -0.00103 0.00012 -0.00090 2.00362 a37 1.89020 -0.00004 0.00023 0.00042 0.00065 1.89085 a38 1.90410 0.00001 0.00009 -0.00016 -0.00006 1.90403 a39 1.89953 -0.00001 -0.00018 -0.00014 -0.00032 1.89921 a40 1.90364 0.00002 0.00022 0.00034 0.00057 1.90421 d1 0.00403 0.00110 -0.00055 -0.00001 -0.00056 0.00347 d2 -0.00697 0.00043 0.00047 0.00010 0.00057 -0.00640 d3 0.01471 0.00101 -0.00042 -0.00017 -0.00059 0.01412 d4 3.19627 0.00046 0.00176 0.00102 0.00278 3.19905 d6 5.85659 -0.00012 -0.01520 0.00143 -0.01376 5.84283 d7 3.79873 -0.00006 -0.01464 0.00187 -0.01276 3.78597 d8 1.66828 -0.00042 -0.01675 0.00213 -0.01463 1.65365 d10 3.07962 -0.00001 0.00515 -0.00096 0.00419 3.08381 d11 1.02783 0.00014 0.00337 -0.00028 0.00308 1.03091 d12 5.21738 0.00013 0.00592 0.00054 0.00646 5.22384 d13 3.14329 -0.00008 0.00108 0.00360 0.00467 3.14796 d14 3.14185 0.00006 0.00000 0.00033 0.00032 3.14218 d15 3.15054 0.00003 -0.00025 0.00004 -0.00021 3.15033 d16 3.13406 0.00001 0.00023 -0.00041 -0.00018 3.13388 d17 3.13038 -0.00012 -0.00024 -0.00063 -0.00087 3.12951 d18 5.70902 0.00041 0.00424 -0.00171 0.00253 5.71155 d19 3.16093 -0.00005 0.01124 -0.00467 0.00658 3.16751 d20 1.09582 -0.00007 0.01060 -0.00459 0.00601 1.10183 d21 5.22444 -0.00007 0.01015 -0.00497 0.00518 5.22962 d22 3.09781 -0.00001 -0.02137 0.00521 -0.01616 3.08165 d23 1.03123 -0.00001 -0.02075 0.00525 -0.01550 1.01573 d24 5.18829 0.00000 -0.02136 0.00550 -0.01585 5.17244 d25 3.13104 -0.00006 0.00852 -0.00601 0.00251 3.13355 d26 1.05272 -0.00005 0.00822 -0.00596 0.00226 1.05498 d27 5.19030 0.00004 0.00844 -0.00673 0.00171 5.19201 d28 3.29841 0.00000 0.00830 -0.00211 0.00620 3.30461 d29 1.22056 0.00001 0.00941 -0.00233 0.00708 1.22763 d30 5.36364 0.00002 0.00883 -0.00227 0.00656 5.37020 d31 3.13159 -0.00002 0.00369 -0.00097 0.00272 3.13431 d32 1.04902 -0.00002 0.00243 -0.00117 0.00126 1.05028 d33 5.22172 -0.00007 0.00345 -0.00128 0.00216 5.22388 d34 1.60966 -0.00008 -0.01779 0.00372 -0.01407 1.59559 d35 -0.55676 -0.00001 -0.01800 0.00402 -0.01398 -0.57074 d36 3.64625 0.00000 -0.01710 0.00375 -0.01335 3.63290 d37 -1.06841 0.00006 0.01395 0.03901 0.05296 -1.01545 d38 3.12727 0.00004 0.01438 0.04019 0.05456 3.18183 d39 1.04135 -0.00002 0.01393 0.03902 0.05295 1.09430 d5 7.63567 0.00049 0.00679 -0.00319 0.00361 7.63927 d9 3.66519 0.01766 0.00000 0.00000 0.00000 3.66519 Item Value Threshold Converged? Maximum Force 0.003500 0.002500 NO RMS Force 0.000525 0.001667 YES Maximum Displacement 0.054564 0.010000 NO RMS Displacement 0.009541 0.006667 NO Predicted change in Energy=-1.102695D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.358483( 1) 3 3 N 2 1.349851( 2) 1 121.340( 42) 4 4 C 3 1.341967( 3) 2 119.419( 43) 1 0.199( 82) 0 5 5 C 4 1.365389( 4) 3 121.660( 44) 2 -0.367( 83) 0 6 6 C 1 1.409349( 5) 2 121.001( 45) 3 0.809( 84) 0 7 7 C 6 1.495888( 6) 1 120.360( 46) 2 183.292( 85) 0 8 8 Si 7 1.966707( 7) 6 110.548( 47) 1 437.698( 86) 0 9 9 C 8 1.885937( 8) 7 110.624( 48) 6 334.769( 87) 0 10 10 C 8 1.879365( 9) 7 107.036( 49) 6 216.920( 88) 0 11 11 C 8 1.879986( 10) 7 112.418( 50) 6 94.747( 89) 0 12 12 Si 7 1.938789( 11) 6 116.226( 51) 1 210.000( 90) 0 13 13 C 12 1.880111( 12) 7 108.410( 52) 6 176.690( 91) 0 14 14 C 12 1.884711( 13) 7 106.523( 53) 6 59.067( 92) 0 15 15 C 12 1.891541( 14) 7 114.968( 54) 6 299.304( 93) 0 16 16 C 3 1.494366( 15) 2 119.434( 55) 1 180.365( 94) 0 17 17 H 1 1.068474( 16) 2 118.852( 56) 3 180.033( 95) 0 18 18 H 2 1.069427( 17) 1 122.077( 57) 6 180.501( 96) 0 19 19 H 4 1.068846( 18) 3 116.830( 58) 2 179.558( 97) 0 20 20 H 5 1.065829( 19) 4 118.295( 59) 3 179.308( 98) 0 21 21 H 7 1.092829( 20) 6 107.492( 60) 1 327.248( 99) 0 22 22 H 9 1.088821( 21) 8 108.201( 61) 7 181.485(100) 0 23 23 H 9 1.086917( 22) 8 112.984( 62) 7 63.130(101) 0 24 24 H 9 1.086761( 23) 8 113.128( 63) 7 299.635(102) 0 25 25 H 10 1.088477( 24) 8 109.526( 64) 7 176.566(103) 0 26 26 H 10 1.088383( 25) 8 111.516( 65) 7 58.197(104) 0 27 27 H 10 1.084728( 26) 8 113.405( 66) 7 296.359(105) 0 28 28 H 11 1.088702( 27) 8 108.608( 67) 7 179.539(106) 0 29 29 H 11 1.085429( 28) 8 113.650( 68) 7 60.446(107) 0 30 30 H 11 1.087358( 29) 8 112.157( 69) 7 297.480(108) 0 31 31 H 13 1.088549( 30) 12 108.867( 70) 7 189.340(109) 0 32 32 H 13 1.086269( 31) 12 113.352( 71) 7 70.338(110) 0 33 33 H 13 1.087328( 32) 12 112.235( 72) 7 307.690(111) 0 34 34 H 14 1.088190( 33) 12 110.659( 73) 7 179.583(112) 0 35 35 H 14 1.087865( 34) 12 111.512( 74) 7 60.176(113) 0 36 36 H 14 1.088355( 35) 12 112.200( 75) 7 299.306(114) 0 37 37 H 15 1.087939( 36) 12 111.815( 76) 7 91.420(115) 0 38 38 H 15 1.083791( 37) 12 114.799( 77) 7 -32.701(116) 0 39 39 H 15 1.088906( 38) 12 108.338( 78) 7 208.150(117) 0 40 40 H 16 1.079309( 39) 3 109.093( 79) 2 -58.181(118) 0 41 41 H 16 1.077701( 40) 3 108.817( 80) 2 182.306(119) 0 42 42 H 16 1.079377( 41) 3 109.103( 81) 2 62.699(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.358483 3 7 0 1.152897 0.000000 2.060569 4 6 0 2.323860 0.004059 1.405050 5 6 0 2.381524 0.000770 0.040883 6 6 0 1.207910 -0.017059 -0.725897 7 6 0 1.193304 0.057281 -2.219865 8 14 0 0.873165 1.903909 -2.816031 9 6 0 -0.057117 2.876603 -1.494972 10 6 0 -0.207391 1.807541 -4.350673 11 6 0 2.470339 2.829313 -3.172414 12 14 0 2.651650 -0.832834 -3.136284 13 6 0 2.363636 -0.690792 -4.988766 14 6 0 2.576324 -2.646342 -2.628694 15 6 0 4.375839 -0.175783 -2.719890 16 6 0 1.103208 -0.008286 3.554086 17 1 0 -0.935840 0.000546 -0.515597 18 1 0 -0.906154 0.004877 1.926406 19 1 0 3.210681 0.011249 2.001647 20 1 0 3.340369 0.015617 -0.424292 21 1 0 0.289759 -0.451244 -2.565241 22 1 0 -0.236072 3.881101 -1.875093 23 1 0 0.504608 2.980919 -0.570326 24 1 0 -1.029045 2.452275 -1.257586 25 1 0 -0.460769 2.813275 -4.680944 26 1 0 -1.144109 1.291898 -4.147580 27 1 0 0.272030 1.305869 -5.184409 28 1 0 2.221932 3.836169 -3.503787 29 1 0 3.071559 2.375287 -3.953791 30 1 0 3.091250 2.932260 -2.285725 31 1 0 3.081320 -1.324910 -5.506225 32 1 0 2.497643 0.317791 -5.369269 33 1 0 1.371709 -1.029390 -5.278100 34 1 0 3.367442 -3.214137 -3.114389 35 1 0 1.629700 -3.101063 -2.912563 36 1 0 2.697248 -2.778253 -1.555152 37 1 0 4.824821 -0.716398 -1.889371 38 1 0 4.417636 0.885025 -2.501850 39 1 0 5.023537 -0.344904 -3.578727 40 1 0 0.551147 0.854712 3.893751 41 1 0 2.110222 0.034015 3.935623 42 1 0 0.626915 -0.918017 3.886636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358483 0.000000 3 N 2.361169 1.349851 0.000000 4 C 2.715604 2.324330 1.341967 0.000000 5 C 2.381875 2.721714 2.364034 1.365389 0.000000 6 C 1.409349 2.409145 2.787061 2.405561 1.402012 7 C 2.520924 3.772510 4.281008 3.797499 2.554612 8 Si 3.509603 4.670530 5.242552 4.850924 3.749539 9 C 3.242383 4.052198 4.730841 4.725536 4.071393 10 C 4.715779 5.992051 6.798648 6.541263 5.408573 11 C 4.916482 5.885288 6.093011 5.381143 4.281802 12 Si 4.190601 5.284675 5.472400 4.629422 3.295793 13 C 5.563430 6.808197 7.185834 6.431585 5.077002 14 C 4.533278 5.434901 5.569422 4.833162 3.764544 15 C 5.155256 5.984312 5.768106 4.610650 3.410327 16 C 3.721379 2.457195 1.494366 2.471538 3.738552 17 H 1.068474 2.094748 3.316542 3.783456 3.363714 18 H 2.128891 1.069427 2.063423 3.271819 3.789992 19 H 3.783542 3.274486 2.058658 1.068846 2.128898 20 H 3.367244 3.786369 3.310561 2.092825 1.065829 21 H 2.620695 3.960200 4.727234 4.484203 3.372192 22 H 4.316787 5.057142 5.699264 5.687182 5.057642 23 H 3.076651 3.586198 4.028370 4.009175 3.574588 24 H 2.941787 3.730470 4.667406 4.932075 4.396349 25 H 5.480699 6.678436 7.481072 7.258456 6.187445 26 H 4.492260 5.770157 6.744357 6.672109 5.624973 27 H 5.353260 6.677479 7.414238 7.023224 5.784196 28 H 5.650637 6.579881 6.842593 6.228333 5.224982 29 H 5.541564 6.580024 6.745056 5.907534 4.698075 30 H 4.835133 5.606623 5.589779 4.773370 3.809258 31 H 6.447359 7.640297 7.920264 7.078533 5.746090 32 H 5.930284 7.183444 7.557237 6.783806 5.420677 33 H 5.549736 6.854594 7.413743 6.829283 5.511129 34 H 5.600871 6.455766 6.481903 5.645456 4.611225 35 H 4.555825 5.523979 5.880134 5.363341 4.348500 36 H 4.172809 4.845937 4.814265 4.079641 3.220245 37 H 5.230855 5.860092 5.440430 4.198461 3.195295 38 H 5.153448 5.933038 5.679565 4.519277 3.375374 39 H 6.177554 7.052016 6.848538 5.678738 4.494586 40 H 4.024375 2.731644 2.110258 3.171711 4.350182 41 H 4.465795 3.331043 2.105577 2.539752 3.904320 42 H 4.042489 2.761764 2.110435 3.144538 4.325811 6 7 8 9 10 6 C 0.000000 7 C 1.495888 0.000000 8 Si 2.858466 1.966707 0.000000 9 C 3.250392 3.168217 1.885937 0.000000 10 C 4.297818 3.092846 1.879365 3.052950 0.000000 11 C 3.959925 3.197238 1.879986 3.033823 3.098797 12 Si 2.925720 1.938789 3.279532 4.877628 4.076817 13 C 4.467849 3.097758 3.697939 5.549140 3.641292 14 C 3.522261 3.064224 4.862163 6.222802 5.527328 15 C 3.746595 3.229996 4.074688 5.519836 5.253477 16 C 4.281272 5.775026 6.654908 5.929749 8.215845 17 H 2.154112 2.727820 3.491029 3.162757 4.301590 18 H 3.391822 4.647799 5.409529 4.546812 6.568073 19 H 3.383990 4.679005 5.679451 5.578091 7.433831 20 H 2.153929 2.799233 3.920861 4.568863 5.586954 21 H 2.101120 1.092829 2.439262 3.512885 2.921820 22 H 4.312932 4.096777 2.454600 1.088821 3.229392 23 H 3.083295 3.426798 2.517732 1.086917 4.021789 24 H 3.374059 3.405997 2.519496 1.086761 3.264657 25 H 5.141758 4.048255 2.466623 3.212065 1.088477 26 H 4.353536 3.271676 2.493386 3.275541 1.088383 27 H 4.743874 3.346078 2.515597 4.023368 1.084728 28 H 4.857188 4.121471 2.454753 3.185933 3.276302 29 H 4.428973 3.450723 2.519848 4.010701 3.351322 30 H 3.831255 3.445582 2.501726 3.246630 4.050930 31 H 5.298271 4.034256 4.747459 6.602473 4.686488 32 H 4.830781 3.418759 3.416683 5.299481 3.251784 33 H 4.666283 3.250459 3.861939 5.622312 3.376663 34 H 4.537596 4.028551 5.701300 7.172672 6.286897 35 H 3.804011 3.262731 5.062747 6.370825 5.434837 36 H 3.244994 3.277796 5.180708 6.290274 6.105847 37 H 3.863262 3.727697 4.831179 6.074416 6.144219 38 H 3.777579 3.340807 3.701366 5.000360 5.065575 39 H 4.775472 4.083986 4.781679 6.366568 5.708899 40 H 4.746838 6.198755 6.798947 5.787604 8.333894 41 H 4.748320 6.223449 7.114187 6.501464 8.785183 42 H 4.735477 6.209780 7.276651 6.620328 8.716536 11 12 13 14 15 11 C 0.000000 12 Si 3.666811 0.000000 13 C 3.962532 1.880111 0.000000 14 C 5.503605 1.884711 3.072353 0.000000 15 C 3.586965 1.891541 3.076035 3.057815 0.000000 16 C 7.427437 6.916546 8.662264 6.881583 7.078202 17 H 5.163589 4.520244 5.601226 4.879190 5.753601 18 H 6.736179 6.244242 7.680826 6.317084 7.037056 19 H 5.938055 5.236729 7.076455 5.376361 4.866774 20 H 4.028152 2.923885 4.720958 3.539658 2.525590 21 H 3.985680 2.459722 3.198723 3.170310 4.098274 22 H 3.180245 5.670161 6.111927 7.147377 6.200138 23 H 3.264651 5.073327 6.038217 6.339950 5.437998 24 H 4.006796 5.279107 5.942295 6.393319 6.185289 25 H 3.296561 5.036590 4.511154 6.575948 6.014398 26 H 4.047076 4.465982 4.116180 5.626578 5.887463 27 H 3.346874 3.798876 2.898232 5.240365 5.011027 28 H 1.088702 4.703117 4.766406 6.550903 4.620559 29 H 1.085429 3.337167 3.312577 5.217078 3.119554 30 H 1.087358 3.884924 4.578467 5.612805 3.390959 31 H 4.803909 2.458328 1.088549 3.206461 3.280234 32 H 3.336864 2.516720 1.086269 4.037701 3.284881 33 H 4.531059 2.502851 1.087328 3.329412 4.037063 34 H 6.109947 2.486652 3.299725 1.088190 3.225536 35 H 5.995295 2.497859 3.264765 1.087865 4.016923 36 H 5.840533 2.507332 4.032182 1.088355 3.308645 37 H 4.445431 2.508191 3.957820 3.054017 1.087939 38 H 2.832292 2.544063 3.589829 3.984605 1.083791 39 H 4.093845 2.461641 3.030334 3.491136 1.088906 40 H 7.583735 7.528699 9.196347 7.674699 7.709114 41 H 7.646409 7.145379 8.957360 7.105760 7.033697 42 H 8.201884 7.309461 9.046580 7.016897 7.632270 16 17 18 19 20 16 C 0.000000 17 H 4.551935 0.000000 18 H 2.585933 2.442187 0.000000 19 H 2.617612 4.850800 4.117527 0.000000 20 H 4.564313 4.277209 4.853746 2.429407 0.000000 21 H 6.189028 2.430482 4.670454 5.440785 3.756040 22 H 6.811533 4.170924 5.470421 6.471860 5.462391 23 H 5.128786 3.310666 4.132886 4.770410 4.105591 24 H 5.809737 2.563242 4.017793 5.878476 5.071830 25 H 8.844374 5.048490 7.193228 8.123295 6.355676 26 H 8.127519 3.860345 6.213400 7.643117 5.966767 27 H 8.875762 4.996061 7.324232 7.870902 5.808456 28 H 8.114490 5.797655 7.345114 6.776240 5.032971 29 H 8.119363 5.789630 7.484501 6.408999 4.254135 30 H 6.833924 5.286374 6.503141 5.189231 3.468976 31 H 9.366732 6.542230 8.538869 7.626939 5.262144 32 H 9.037535 5.953787 8.056713 7.411666 5.025365 33 H 8.895069 5.391381 7.626485 7.580202 5.341078 34 H 7.737751 5.967088 7.350869 6.049918 4.203411 35 H 7.187490 4.684807 6.284349 6.027890 4.339537 36 H 6.026441 4.690600 5.731629 4.549259 3.081908 37 H 6.631972 5.965440 6.922750 4.274920 2.210408 38 H 6.961163 5.778166 6.980462 4.743596 2.496522 39 H 8.146123 6.709417 8.098770 5.878254 3.593534 40 H 1.079309 4.731076 2.591601 3.371143 5.208582 41 H 1.077701 5.393790 3.624408 2.225262 4.530173 42 H 1.079377 4.760842 2.654155 3.330551 5.178669 21 22 23 24 25 21 H 0.000000 22 H 4.418372 0.000000 23 H 3.975624 1.749672 0.000000 24 H 3.446684 1.746901 1.761784 0.000000 25 H 3.961891 3.010572 4.225783 3.488931 0.000000 26 H 2.756505 3.562681 4.285768 3.116373 1.751006 27 H 3.154014 4.223927 4.914229 4.292666 1.750070 28 H 4.795422 2.948974 3.505117 4.186816 3.103046 29 H 4.201876 4.186751 4.289972 4.908198 3.632895 30 H 4.401656 3.484249 3.104138 4.273674 4.285799 31 H 4.147951 7.161897 7.038658 7.015210 5.509271 32 H 3.650855 5.690312 5.839032 5.822327 3.931086 33 H 2.977327 6.186950 6.244805 5.835251 4.298913 34 H 4.172203 8.053792 7.283323 7.408444 7.310198 35 H 2.989585 7.301237 6.613805 6.375535 6.517410 36 H 3.497322 7.283799 6.240642 6.429015 7.142047 37 H 4.592809 6.837386 5.837317 6.686359 6.941826 38 H 4.339240 5.570125 4.841006 5.802655 5.680268 39 H 4.842223 6.958806 6.366498 7.060146 6.423908 40 H 6.594878 6.561882 4.944786 5.620097 8.853549 41 H 6.768367 7.353203 5.618347 6.532412 9.411669 42 H 6.477520 7.548099 5.922937 6.368995 9.407924 26 27 28 29 30 26 H 0.000000 27 H 1.755182 0.000000 28 H 4.268257 3.609574 0.000000 29 H 4.356965 3.239666 1.748870 0.000000 30 H 4.908723 4.358385 1.748268 1.758708 0.000000 31 H 5.152461 3.862211 5.602236 4.012681 5.338091 32 H 3.962799 2.442094 3.991870 2.562469 4.086082 33 H 3.604969 2.582926 5.248308 4.029282 5.254123 34 H 6.459561 5.856365 7.153365 5.659841 6.208152 35 H 5.340168 5.140584 6.987523 5.757910 6.239395 36 H 6.167888 5.977729 6.911851 5.696714 5.770522 37 H 6.690358 5.972834 5.487006 4.110265 4.058950 38 H 5.814378 4.955732 3.812380 2.478092 2.448914 39 H 6.406448 5.280160 5.033486 3.369026 4.018133 40 H 8.229704 9.093648 8.148875 8.381440 6.996731 41 H 8.804040 9.389971 8.355458 8.285444 6.933067 42 H 8.518737 9.346415 8.931109 8.848415 7.680861 31 32 33 34 35 31 H 0.000000 32 H 1.748686 0.000000 33 H 1.749898 1.758106 0.000000 34 H 3.061360 4.279667 3.665749 0.000000 35 H 3.462514 4.298523 3.155020 1.753074 0.000000 36 H 4.227375 4.916586 4.321564 1.752248 1.756825 37 H 4.061000 4.312192 4.848241 3.140592 4.116109 38 H 3.961797 3.497174 4.544252 4.275657 4.881617 39 H 2.906522 3.166283 4.085614 3.345259 4.422479 40 H 9.975574 9.480542 9.399256 8.579106 7.945901 41 H 9.588442 9.317277 9.304243 7.863444 7.547004 42 H 9.716765 9.523583 9.195625 7.861107 7.211129 36 37 38 39 40 36 H 0.000000 37 H 2.981529 0.000000 38 H 4.156390 1.762239 0.000000 39 H 3.927806 1.741097 1.743419 0.000000 40 H 6.891642 7.360514 7.473577 8.790863 0.000000 41 H 6.196940 6.470141 6.891258 8.068237 1.762388 42 H 6.112268 7.143202 7.644167 8.682764 1.774361 41 42 41 H 0.000000 42 H 1.763226 0.000000 Interatomic angles: C1-C2-N3=121.3404 C2-N3-C4=119.4188 N3-C4-C5=121.6604 C2-C1-C6=121.0014 C1-C6-C7=120.3597 C6-C7-Si8=110.548 C7-Si8-C9=110.6238 C7-Si8-C10=107.036 C9-Si8-C10=108.3505 C7-Si8-C11=112.4178 C9-Si8-C11=107.3362 C10-Si8-C11=111.0333 C6-C7-Si12=116.2257 Si8-C7-Si12=114.2198 C7-Si12-C13=108.4101 C7-Si12-C14=106.523 C13-Si12-C14=109.3863 C7-Si12-C15=114.9682 C13-Si12-C15=109.2866 C14-Si12-C15=108.1427 C2-N3-C16=119.4344 C4-N3-C16=121.1466 C2-C1-H17=118.8524 C6-C1-H17=120.1417 C1-C2-H18=122.0766 N3-C2-H18=116.5823 N3-C4-H19=116.8297 C5-C4-H19=121.5099 C4-C5-H20=118.2952 C6-C7-H21=107.4925 Si8-C7-H21=101.9192 Si12-C7-H21=105.0042 Si8-C9-H22=108.2007 Si8-C9-H23=112.984 H22-C9-H23=107.0611 Si8-C9-H24=113.1276 H22-C9-H24=106.8269 H23-C9-H24=108.2913 Si8-C10-H25=109.5258 Si8-C10-H26=111.5158 H25-C10-H26=107.0994 Si8-C10-H27=113.405 H25-C10-H27=107.2773 H26-C10-H27=107.74 Si8-C11-H28=108.6079 Si8-C11-H29=113.6495 H28-C11-H29=107.1045 Si8-C11-H30=112.157 H28-C11-H30=106.9139 H29-C11-H30=108.0795 Si12-C13-H31=108.8669 Si12-C13-H32=113.3524 H31-C13-H32=107.0392 Si12-C13-H33=112.2351 H31-C13-H33=107.0712 H32-C13-H33=107.9667 Si12-C14-H34=110.6589 Si12-C14-H35=111.5125 H34-C14-H35=107.3404 Si12-C14-H36=112.1997 H34-C14-H36=107.232 H35-C14-H36=107.6626 Si12-C15-H37=111.8153 Si12-C15-H38=114.7991 H37-C15-H38=108.4745 Si12-C15-H39=108.3377 H37-C15-H39=106.227 H38-C15-H39=106.7237 N3-C16-H40=109.0929 N3-C16-H41=108.8166 H40-C16-H41=109.5814 N3-C16-H42=109.1029 H40-C16-H42=110.5637 H41-C16-H42=109.6535 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.776229 0.583652 -1.202903 2 6 0 -3.114127 0.525806 -0.974519 3 7 0 -3.621232 -0.193897 0.048695 4 6 0 -2.788142 -0.863354 0.860277 5 6 0 -1.435647 -0.842400 0.674251 6 6 0 -0.869339 -0.121811 -0.386732 7 6 0 0.604648 0.010024 -0.605050 8 14 0 1.264605 1.704482 0.144087 9 6 0 -0.119861 2.983114 0.215573 10 6 0 2.596746 2.339247 -1.019738 11 6 0 1.933115 1.504462 1.889777 12 14 0 1.680586 -1.535720 -0.144683 13 6 0 3.468484 -1.170862 -0.597580 14 6 0 1.046854 -2.963289 -1.199464 15 6 0 1.590316 -2.059357 1.670691 16 6 0 -5.100619 -0.234393 0.255828 17 1 0 -1.418045 1.165981 -2.024020 18 1 0 -3.818006 1.047701 -1.587589 19 1 0 -3.233418 -1.413612 1.661136 20 1 0 -0.823209 -1.384414 1.357721 21 1 0 0.766167 0.158464 -1.675635 22 1 0 0.293345 3.910093 0.609912 23 1 0 -0.933673 2.691112 0.874232 24 1 0 -0.537553 3.215022 -0.760543 25 1 0 2.949040 3.309622 -0.674713 26 1 0 2.212324 2.478485 -2.028405 27 1 0 3.460814 1.686501 -1.082522 28 1 0 2.287364 2.472807 2.239189 29 1 0 2.768294 0.814733 1.959824 30 1 0 1.166056 1.177568 2.587708 31 1 0 4.050271 -2.085607 -0.499072 32 1 0 3.932382 -0.427851 0.044849 33 1 0 3.572091 -0.835965 -1.626848 34 1 0 1.613554 -3.870258 -0.998425 35 1 0 1.144524 -2.748644 -2.261461 36 1 0 0.000056 -3.186899 -1.002669 37 1 0 0.807866 -2.795916 1.840585 38 1 0 1.453503 -1.244875 2.372478 39 1 0 2.528345 -2.545638 1.934030 40 1 0 -5.465453 0.771959 0.393894 41 1 0 -5.312518 -0.819316 1.135830 42 1 0 -5.565382 -0.691469 -0.604480 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5653380 0.3042718 0.2399300 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1426.4403135716 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.67316803 A.U. after 10 cycles Convg = 0.7546D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000425015 -0.007776437 -0.000258112 2 6 -0.000170005 -0.000052108 -0.000068309 3 7 0.000125106 -0.000149655 -0.000052107 4 6 -0.000136067 0.000085915 0.000184277 5 6 0.000247849 0.000258971 -0.000153635 6 6 -0.000971613 0.008897829 0.000503780 7 6 0.004818708 0.003289460 -0.000082822 8 14 -0.000135439 0.000029790 -0.000029649 9 6 -0.000111925 -0.000060402 0.000050494 10 6 -0.000010085 -0.000036265 0.000034588 11 6 0.000033893 -0.000152843 -0.000007212 12 14 -0.003009111 -0.004840563 -0.000360566 13 6 0.000036610 0.000009187 0.000021421 14 6 -0.000172372 -0.000011662 0.000020942 15 6 -0.000025500 -0.000077145 0.000057441 16 6 0.000043460 0.000034725 0.000000070 17 1 -0.000056795 0.000046788 -0.000098015 18 1 0.000015770 0.000014098 0.000025451 19 1 0.000004070 -0.000030828 -0.000003806 20 1 -0.000038050 0.000077095 0.000060864 21 1 -0.000065051 0.000112704 0.000076642 22 1 0.000047814 0.000010526 0.000020334 23 1 -0.000065779 -0.000035403 -0.000037936 24 1 0.000001256 0.000060058 -0.000000521 25 1 0.000029913 0.000028143 -0.000002507 26 1 0.000000293 0.000009143 -0.000005251 27 1 0.000004336 -0.000003608 0.000003849 28 1 0.000006168 -0.000021461 -0.000054181 29 1 0.000009401 -0.000032737 0.000008599 30 1 0.000122208 -0.000116993 0.000146781 31 1 -0.000010649 0.000001848 -0.000006859 32 1 0.000003812 0.000026749 0.000006356 33 1 -0.000013255 0.000011325 0.000004094 34 1 -0.000003581 0.000030688 -0.000028430 35 1 -0.000011869 -0.000013858 0.000001647 36 1 0.000036937 -0.000080896 -0.000055995 37 1 0.000011064 0.000069584 -0.000033191 38 1 0.000022983 0.000472660 0.000123334 39 1 -0.000198436 -0.000087138 0.000010295 40 1 -0.000007175 -0.000007321 -0.000040490 41 1 0.000021655 0.000008068 0.000042939 42 1 -0.000005535 0.000001967 -0.000024609 ------------------------------------------------------------------- Cartesian Forces: Max 0.008897829 RMS 0.001286639 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000029( 1) 3 N 2 0.000225( 2) 1 0.000570( 42) 4 C 3 0.000026( 3) 2 0.000887( 43) 1 0.001760( 82) 0 5 C 4 0.000101( 4) 3 0.000613( 44) 2 0.000728( 83) 0 6 C 1 0.000037( 5) 2 0.000363( 45) 3 0.001536( 84) 0 7 C 6 0.000035( 6) 1 -0.000386( 46) 2 0.000457( 85) 0 8 Si 7 -0.000330( 7) 6 -0.000150( 47) 1 0.001023( 86) 0 9 C 8 0.000073( 8) 7 -0.000089( 48) 6 -0.000392( 87) 0 10 C 8 -0.000039( 9) 7 0.000039( 49) 6 -0.000021( 88) 0 11 C 8 -0.000031( 10) 7 -0.001527( 50) 6 0.000052( 89) 0 12 Si 7 -0.000333( 11) 6 0.000800( 51) 1 0.017499( 90) 0 13 C 12 -0.000023( 12) 7 -0.000104( 52) 6 0.000208( 91) 0 14 C 12 0.000062( 13) 7 -0.000048( 53) 6 0.000607( 92) 0 15 C 12 -0.000007( 14) 7 -0.001204( 54) 6 -0.000703( 93) 0 16 C 3 -0.000024( 15) 2 0.000008( 55) 1 -0.000099( 94) 0 17 H 1 0.000097( 16) 2 0.000118( 56) 3 0.000083( 95) 0 18 H 2 0.000000( 17) 1 0.000060( 57) 6 -0.000024( 96) 0 19 H 4 0.000001( 18) 3 0.000011( 58) 2 0.000056( 97) 0 20 H 5 -0.000060( 19) 4 -0.000078( 59) 3 -0.000138( 98) 0 21 H 7 -0.000023( 20) 6 -0.000137( 60) 1 0.000263( 99) 0 22 H 9 -0.000005( 21) 8 -0.000005( 61) 7 -0.000103( 100) 0 23 H 9 -0.000070( 22) 8 0.000033( 62) 7 -0.000083( 101) 0 24 H 9 -0.000025( 23) 8 0.000089( 63) 7 -0.000064( 102) 0 25 H 10 0.000020( 24) 8 -0.000051( 64) 7 0.000051( 103) 0 26 H 10 -0.000006( 25) 8 0.000013( 65) 7 0.000013( 104) 0 27 H 10 0.000001( 26) 8 -0.000013( 66) 7 0.000005( 105) 0 28 H 11 -0.000005( 27) 8 0.000014( 67) 7 -0.000113( 106) 0 29 H 11 0.000013( 28) 8 -0.000033( 68) 7 -0.000053( 107) 0 30 H 11 0.000178( 29) 8 -0.000108( 69) 7 0.000237( 108) 0 31 H 13 -0.000005( 30) 12 0.000022( 70) 7 0.000010( 109) 0 32 H 13 0.000023( 31) 12 -0.000031( 71) 7 -0.000005( 110) 0 33 H 13 0.000007( 32) 12 -0.000009( 72) 7 0.000030( 111) 0 34 H 14 -0.000006( 33) 12 -0.000077( 73) 7 -0.000035( 112) 0 35 H 14 0.000016( 34) 12 0.000019( 74) 7 -0.000005( 113) 0 36 H 14 -0.000041( 35) 12 0.000171( 75) 7 -0.000094( 114) 0 37 H 15 -0.000055( 36) 12 0.000105( 76) 7 -0.000037( 115) 0 38 H 15 0.000488( 37) 12 0.000017( 77) 7 0.000046( 116) 0 39 H 15 -0.000113( 38) 12 -0.000376( 78) 7 -0.000062( 117) 0 40 H 16 -0.000015( 39) 3 -0.000076( 79) 2 0.000022( 118) 0 41 H 16 0.000036( 40) 3 0.000066( 80) 2 0.000014( 119) 0 42 H 16 -0.000007( 41) 3 -0.000048( 81) 2 -0.000013( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.017498992 RMS 0.001637716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 12 out of a maximum of 130 on scan point 10 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 2 3 4 6 7 8 5 10 9 11 12 Trust test= 6.88D-01 RLast= 1.05D-01 DXMaxT set to 7.07D-02 Eigenvalues --- -0.00919 0.00062 0.00337 0.00437 0.00735 Eigenvalues --- 0.00810 0.01056 0.02176 0.03591 0.04091 Eigenvalues --- 0.05134 0.07076 0.07662 0.07729 0.07827 Eigenvalues --- 0.07987 0.08070 0.08191 0.08272 0.08354 Eigenvalues --- 0.08438 0.08906 0.09203 0.09280 0.09681 Eigenvalues --- 0.10232 0.10648 0.13111 0.13303 0.15997 Eigenvalues --- 0.16939 0.17707 0.17819 0.18320 0.18683 Eigenvalues --- 0.18770 0.19355 0.19625 0.19901 0.20090 Eigenvalues --- 0.20559 0.21028 0.21386 0.21803 0.22292 Eigenvalues --- 0.23108 0.24348 0.26527 0.28295 0.28516 Eigenvalues --- 0.29946 0.30124 0.30276 0.30697 0.31123 Eigenvalues --- 0.31523 0.31659 0.31739 0.32338 0.32490 Eigenvalues --- 0.32679 0.33104 0.33210 0.33666 0.33788 Eigenvalues --- 0.33882 0.34123 0.34245 0.34890 0.35099 Eigenvalues --- 0.35139 0.35949 0.36226 0.36404 0.37624 Eigenvalues --- 0.38116 0.38337 0.38366 0.38405 0.38413 Eigenvalues --- 0.38455 0.38502 0.38528 0.38584 0.38611 Eigenvalues --- 0.38647 0.38758 0.38983 0.39201 0.39289 Eigenvalues --- 0.39474 0.39565 0.39876 0.40247 0.40641 Eigenvalues --- 0.40808 0.41165 0.41248 0.41316 0.41615 Eigenvalues --- 0.42597 0.43828 0.44854 0.46577 0.47271 Eigenvalues --- 0.49205 0.50081 0.51845 0.53998 0.56257 Eigenvalues --- 0.58923 0.61757 0.66883 0.76269 0.84044 Eigenvalues --- 0.98448 2.12072 3.47156 24.157271000.00000 RFO step: Lambda=-9.20266075D-03. Quartic linear search produced a step of -0.20096. Maximum step size ( 0.071) exceeded in Quadratic search. -- Step size scaled by 0.002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.56716 -0.00003 -0.00003 -0.00005 -0.00008 2.56708 r2 2.55085 0.00023 0.00009 0.00018 0.00027 2.55111 r3 2.53595 0.00003 -0.00006 -0.00026 -0.00032 2.53563 r4 2.58021 0.00010 0.00008 0.00023 0.00031 2.58052 r5 2.66328 0.00004 0.00004 0.00028 0.00032 2.66361 r6 2.82682 0.00003 0.00022 0.00068 0.00090 2.82772 r7 3.71654 -0.00033 -0.00008 -0.00089 -0.00097 3.71557 r8 3.56390 0.00007 0.00007 0.00019 0.00026 3.56416 r9 3.55149 -0.00004 -0.00002 -0.00009 -0.00011 3.55137 r10 3.55266 -0.00003 0.00004 0.00008 0.00013 3.55278 r11 3.66378 -0.00033 -0.00051 -0.00016 -0.00066 3.66312 r12 3.55290 -0.00002 0.00001 -0.00011 -0.00009 3.55280 r13 3.56159 0.00006 0.00004 -0.00022 -0.00018 3.56141 r14 3.57449 -0.00001 0.00002 -0.00038 -0.00036 3.57413 r15 2.82394 -0.00002 0.00001 0.00001 0.00003 2.82397 r16 2.01912 0.00010 0.00002 -0.00006 -0.00004 2.01908 r17 2.02093 0.00000 0.00000 -0.00001 -0.00001 2.02092 r18 2.01983 0.00000 0.00000 0.00001 0.00001 2.01984 r19 2.01412 -0.00006 0.00002 -0.00005 -0.00003 2.01409 r20 2.06515 -0.00002 0.00004 -0.00015 -0.00010 2.06504 r21 2.05757 -0.00001 -0.00002 -0.00004 -0.00006 2.05752 r22 2.05397 -0.00007 0.00002 0.00003 0.00005 2.05402 r23 2.05368 -0.00002 -0.00002 -0.00003 -0.00006 2.05362 r24 2.05692 0.00002 0.00000 0.00005 0.00005 2.05697 r25 2.05675 -0.00001 0.00000 -0.00002 -0.00002 2.05672 r26 2.04984 0.00000 0.00004 -0.00025 -0.00022 2.04962 r27 2.05735 0.00000 0.00000 -0.00010 -0.00010 2.05725 r28 2.05116 0.00001 0.00001 0.00020 0.00021 2.05138 r29 2.05481 0.00018 0.00002 0.00012 0.00014 2.05495 r30 2.05706 0.00000 0.00000 0.00001 0.00001 2.05707 r31 2.05275 0.00002 0.00001 0.00010 0.00010 2.05286 r32 2.05475 0.00001 0.00001 -0.00016 -0.00015 2.05460 r33 2.05638 -0.00001 0.00001 -0.00005 -0.00004 2.05634 r34 2.05577 0.00002 0.00001 0.00004 0.00005 2.05582 r35 2.05669 -0.00004 -0.00003 0.00005 0.00002 2.05672 r36 2.05591 -0.00006 0.00001 -0.00012 -0.00011 2.05580 r37 2.04807 0.00049 0.00008 0.00064 0.00072 2.04878 r38 2.05773 -0.00011 0.00002 -0.00025 -0.00022 2.05751 r39 2.03960 -0.00001 0.00003 0.00004 0.00007 2.03967 r40 2.03656 0.00004 0.00001 0.00004 0.00006 2.03661 r41 2.03973 -0.00001 -0.00004 -0.00007 -0.00011 2.03962 a1 2.11779 0.00057 -0.00003 -0.00017 -0.00021 2.11758 a2 2.08425 0.00089 0.00011 0.00008 0.00019 2.08444 a3 2.12337 0.00061 0.00004 0.00005 0.00010 2.12347 a4 2.11187 0.00036 -0.00004 -0.00003 -0.00007 2.11180 a5 2.10067 -0.00039 0.00000 0.00043 0.00042 2.10110 a6 1.92943 -0.00015 0.00042 -0.00284 -0.00242 1.92701 a7 1.93075 -0.00009 0.00000 -0.00115 -0.00115 1.92960 a8 1.86813 0.00004 -0.00011 0.00362 0.00351 1.87164 a9 1.96206 -0.00153 -0.00034 -0.00424 -0.00458 1.95748 a10 2.02852 0.00080 0.00028 0.00119 0.00147 2.02999 a11 1.89211 -0.00010 -0.00019 0.00146 0.00126 1.89338 a12 1.85918 -0.00005 0.00027 -0.00065 -0.00037 1.85880 a13 2.00657 -0.00120 -0.00083 -0.00085 -0.00167 2.00490 a14 2.08452 0.00001 -0.00010 -0.00007 -0.00017 2.08435 a15 2.07437 0.00012 0.00006 0.00006 0.00012 2.07448 a16 2.13064 0.00006 0.00010 0.00026 0.00037 2.13101 a17 2.03906 0.00001 0.00001 0.00004 0.00004 2.03911 a18 2.06464 -0.00008 0.00000 -0.00002 -0.00002 2.06462 a19 1.87610 -0.00014 -0.00057 -0.00020 -0.00077 1.87533 a20 1.88846 0.00000 0.00018 0.00034 0.00052 1.88897 a21 1.97194 0.00003 -0.00032 -0.00061 -0.00093 1.97102 a22 1.97445 0.00009 0.00015 0.00033 0.00049 1.97493 a23 1.91159 -0.00005 0.00009 -0.00129 -0.00120 1.91039 a24 1.94632 0.00001 0.00004 0.00072 0.00076 1.94708 a25 1.97929 -0.00001 -0.00015 0.00057 0.00041 1.97970 a26 1.89557 0.00001 0.00001 0.00165 0.00166 1.89723 a27 1.98356 -0.00003 -0.00008 -0.00199 -0.00207 1.98149 a28 1.95751 -0.00011 0.00008 0.00039 0.00047 1.95798 a29 1.90009 0.00002 0.00013 -0.00066 -0.00053 1.89956 a30 1.97837 -0.00003 0.00008 -0.00102 -0.00093 1.97744 a31 1.95887 -0.00001 -0.00018 0.00144 0.00126 1.96013 a32 1.93136 -0.00008 -0.00018 0.00039 0.00020 1.93157 a33 1.94626 0.00002 -0.00016 -0.00061 -0.00077 1.94549 a34 1.95826 0.00017 0.00038 0.00008 0.00046 1.95872 a35 1.95155 0.00011 -0.00008 0.00207 0.00199 1.95354 a36 2.00362 0.00002 0.00018 0.00171 0.00189 2.00552 a37 1.89085 -0.00038 -0.00013 -0.00391 -0.00404 1.88681 a38 1.90403 -0.00008 0.00001 -0.00003 -0.00002 1.90401 a39 1.89921 0.00007 0.00006 0.00020 0.00027 1.89948 a40 1.90421 -0.00005 -0.00011 -0.00026 -0.00038 1.90383 d1 0.00347 0.00176 0.00011 0.00018 0.00029 0.00376 d2 -0.00640 0.00073 -0.00011 0.00001 -0.00011 -0.00651 d3 0.01412 0.00154 0.00012 0.00091 0.00103 0.01515 d4 3.19905 0.00046 -0.00056 -0.00071 -0.00127 3.19778 d6 5.84283 -0.00039 0.00277 -0.01484 -0.01208 5.83075 d7 3.78597 -0.00002 0.00257 -0.01438 -0.01181 3.77416 d8 1.65365 0.00005 0.00294 -0.01498 -0.01204 1.64161 d10 3.08381 0.00021 -0.00084 0.00753 0.00669 3.09050 d11 1.03091 0.00061 -0.00062 0.00582 0.00520 1.03611 d12 5.22384 -0.00070 -0.00130 0.00340 0.00210 5.22594 d13 3.14796 -0.00010 -0.00094 -0.00182 -0.00276 3.14520 d14 3.14218 0.00008 -0.00006 -0.00058 -0.00064 3.14153 d15 3.15033 -0.00002 0.00004 -0.00003 0.00001 3.15034 d16 3.13388 0.00006 0.00004 0.00069 0.00072 3.13460 d17 3.12951 -0.00014 0.00017 0.00026 0.00044 3.12995 d18 5.71155 0.00026 -0.00051 0.00391 0.00340 5.71496 d19 3.16751 -0.00010 -0.00132 0.01350 0.01218 3.17969 d20 1.10183 -0.00008 -0.00121 0.01361 0.01241 1.11423 d21 5.22962 -0.00006 -0.00104 0.01378 0.01274 5.24236 d22 3.08165 0.00005 0.00325 -0.01773 -0.01449 3.06717 d23 1.01573 0.00001 0.00311 -0.01719 -0.01408 1.00166 d24 5.17244 0.00001 0.00319 -0.01839 -0.01521 5.15723 d25 3.13355 -0.00011 -0.00050 0.00915 0.00865 3.14220 d26 1.05498 -0.00005 -0.00045 0.00939 0.00893 1.06391 d27 5.19201 0.00024 -0.00034 0.01108 0.01074 5.20275 d28 3.30461 0.00001 -0.00125 0.00705 0.00581 3.31042 d29 1.22763 0.00000 -0.00142 0.00834 0.00692 1.23456 d30 5.37020 0.00003 -0.00132 0.00762 0.00631 5.37651 d31 3.13431 -0.00004 -0.00055 0.00307 0.00253 3.13684 d32 1.05028 0.00000 -0.00025 0.00314 0.00288 1.05316 d33 5.22388 -0.00009 -0.00043 0.00366 0.00323 5.22711 d34 1.59559 -0.00004 0.00283 -0.01831 -0.01548 1.58011 d35 -0.57074 0.00005 0.00281 -0.02100 -0.01819 -0.58893 d36 3.63290 -0.00006 0.00268 -0.02002 -0.01733 3.61556 d37 -1.01545 0.00002 -0.01064 -0.01773 -0.02837 -1.04382 d38 3.18183 0.00001 -0.01097 -0.01831 -0.02927 3.15256 d39 1.09430 -0.00001 -0.01064 -0.01779 -0.02843 1.06587 d5 7.63927 0.00102 -0.00072 0.00545 0.00473 7.64400 d9 3.66519 0.01750 0.00000 0.00000 0.00000 3.66519 Item Value Threshold Converged? Maximum Force 0.001760 0.002500 YES RMS Force 0.000363 0.001667 YES Maximum Displacement 0.029271 0.010000 NO RMS Displacement 0.006772 0.006667 NO Predicted change in Energy=-4.831332D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.358441( 1) 3 3 N 2 1.349992( 2) 1 121.329( 42) 4 4 C 3 1.341799( 3) 2 119.430( 43) 1 0.216( 82) 0 5 5 C 4 1.365555( 4) 3 121.666( 44) 2 -0.373( 83) 0 6 6 C 1 1.409521( 5) 2 120.997( 45) 3 0.868( 84) 0 7 7 C 6 1.496364( 6) 1 120.384( 46) 2 183.219( 85) 0 8 8 Si 7 1.966195( 7) 6 110.409( 47) 1 437.969( 86) 0 9 9 C 8 1.886075( 8) 7 110.558( 48) 6 334.077( 87) 0 10 10 C 8 1.879306( 9) 7 107.237( 49) 6 216.243( 88) 0 11 11 C 8 1.880052( 10) 7 112.155( 50) 6 94.057( 89) 0 12 12 Si 7 1.938438( 11) 6 116.310( 51) 1 210.000( 90) 0 13 13 C 12 1.880062( 12) 7 108.482( 52) 6 177.073( 91) 0 14 14 C 12 1.884615( 13) 7 106.502( 53) 6 59.365( 92) 0 15 15 C 12 1.891350( 14) 7 114.872( 54) 6 299.424( 93) 0 16 16 C 3 1.494380( 15) 2 119.424( 55) 1 180.207( 94) 0 17 17 H 1 1.068452( 16) 2 118.859( 56) 3 179.997( 95) 0 18 18 H 2 1.069425( 17) 1 122.098( 57) 6 180.501( 96) 0 19 19 H 4 1.068851( 18) 3 116.832( 58) 2 179.599( 97) 0 20 20 H 5 1.065811( 19) 4 118.294( 59) 3 179.333( 98) 0 21 21 H 7 1.092775( 20) 6 107.448( 60) 1 327.443( 99) 0 22 22 H 9 1.088791( 21) 8 108.230( 61) 7 182.183(100) 0 23 23 H 9 1.086942( 22) 8 112.931( 62) 7 63.841(101) 0 24 24 H 9 1.086731( 23) 8 113.155( 63) 7 300.365(102) 0 25 25 H 10 1.088503( 24) 8 109.457( 64) 7 175.736(103) 0 26 26 H 10 1.088370( 25) 8 111.559( 65) 7 57.391(104) 0 27 27 H 10 1.084613( 26) 8 113.429( 66) 7 295.488(105) 0 28 28 H 11 1.088648( 27) 8 108.703( 67) 7 180.035(106) 0 29 29 H 11 1.085542( 28) 8 113.531( 68) 7 60.957(107) 0 30 30 H 11 1.087432( 29) 8 112.184( 69) 7 298.096(108) 0 31 31 H 13 1.088554( 30) 12 108.837( 70) 7 189.673(109) 0 32 32 H 13 1.086324( 31) 12 113.299( 71) 7 70.735(110) 0 33 33 H 13 1.087249( 32) 12 112.307( 72) 7 308.051(111) 0 34 34 H 14 1.088171( 33) 12 110.671( 73) 7 179.727(112) 0 35 35 H 14 1.087892( 34) 12 111.468( 74) 7 60.342(113) 0 36 36 H 14 1.088368( 35) 12 112.226( 75) 7 299.491(114) 0 37 37 H 15 1.087881( 36) 12 111.930( 76) 7 90.533(115) 0 38 38 H 15 1.084170( 37) 12 114.908( 77) 7 -33.743(116) 0 39 39 H 15 1.088787( 38) 12 108.106( 78) 7 207.156(117) 0 40 40 H 16 1.079346( 39) 3 109.092( 79) 2 -59.807(118) 0 41 41 H 16 1.077730( 40) 3 108.832( 80) 2 180.629(119) 0 42 42 H 16 1.079318( 41) 3 109.081( 81) 2 61.070(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.358441 3 7 0 1.153162 0.000000 2.060363 4 6 0 2.323967 0.004399 1.404906 5 6 0 2.381747 0.001335 0.040578 6 6 0 1.208090 -0.018302 -0.725901 7 6 0 1.194221 0.054407 -2.220434 8 14 0 0.883521 1.902899 -2.814123 9 6 0 -0.060184 2.871105 -1.499105 10 6 0 -0.180231 1.819578 -4.361146 11 6 0 2.490456 2.820052 -3.147572 12 14 0 2.651306 -0.836334 -3.137509 13 6 0 2.370096 -0.685788 -4.990315 14 6 0 2.569521 -2.651206 -2.636183 15 6 0 4.374826 -0.180053 -2.718008 16 6 0 1.103510 -0.004696 3.553910 17 1 0 -0.935760 -0.000054 -0.515696 18 1 0 -0.905937 0.005796 1.926695 19 1 0 3.210831 0.010885 2.001457 20 1 0 3.340627 0.016041 -0.424487 21 1 0 0.288695 -0.451223 -2.564696 22 1 0 -0.245190 3.873621 -1.881467 23 1 0 0.497350 2.981052 -0.572546 24 1 0 -1.029801 2.440006 -1.264630 25 1 0 -0.437966 2.828321 -4.678711 26 1 0 -1.115019 1.293839 -4.175894 27 1 0 0.311830 1.334618 -5.197253 28 1 0 2.254035 3.832430 -3.470603 29 1 0 3.093220 2.368200 -3.929177 30 1 0 3.106002 2.907597 -2.255413 31 1 0 3.083661 -1.325019 -5.507188 32 1 0 2.515809 0.322864 -5.366466 33 1 0 1.376144 -1.013538 -5.284849 34 1 0 3.361189 -3.219502 -3.120349 35 1 0 1.622859 -3.102086 -2.926093 36 1 0 2.684944 -2.787349 -1.562551 37 1 0 4.818106 -0.710319 -1.877886 38 1 0 4.421411 0.883998 -2.515400 39 1 0 5.024674 -0.365885 -3.571601 40 1 0 0.577443 0.874879 3.892420 41 1 0 2.111343 0.007210 3.935530 42 1 0 0.600313 -0.899403 3.887404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358441 0.000000 3 N 2.361118 1.349992 0.000000 4 C 2.715622 2.324436 1.341799 0.000000 5 C 2.382093 2.722036 2.364096 1.365555 0.000000 6 C 1.409521 2.409211 2.786865 2.405418 1.401908 7 C 2.521795 3.773257 4.281339 3.797620 2.554449 8 Si 3.510117 4.670324 5.239689 4.845554 3.742986 9 C 3.239473 4.051226 4.731306 4.726040 4.070532 10 C 4.728947 6.004749 6.806216 6.543182 5.407856 11 C 4.905331 5.870197 6.071542 5.355434 4.256910 12 Si 4.191997 5.286060 5.473733 4.631146 3.297664 13 C 5.566947 6.811340 7.187717 6.432522 5.077613 14 C 4.536606 5.439517 5.576065 4.841791 3.773100 15 C 5.153551 5.982387 5.765792 4.608521 3.408088 16 C 3.721295 2.457202 1.494380 2.471399 3.738640 17 H 1.068452 2.094764 3.316576 3.783458 3.363822 18 H 2.129063 1.069425 2.063442 3.271780 3.790294 19 H 3.783568 3.274603 2.058540 1.068851 2.128971 20 H 3.367526 3.786671 3.310549 2.092944 1.065811 21 H 2.620041 3.959539 4.726740 4.484157 3.372407 22 H 4.313348 5.055893 5.700732 5.689613 5.058622 23 H 3.076010 3.586466 4.031001 4.013391 3.578490 24 H 2.934861 3.727548 4.666319 4.930148 4.391963 25 H 5.484665 6.681199 7.479720 7.253497 6.181774 26 H 4.511694 5.791904 6.760885 6.680914 5.628195 27 H 5.374931 6.697429 7.427114 7.028989 5.787665 28 H 5.640326 6.564134 6.818433 6.199137 5.198268 29 H 5.533065 6.567745 6.726572 5.884874 4.676237 30 H 4.815418 5.582231 5.558203 4.736884 3.773921 31 H 6.449322 7.642087 7.921510 7.079656 5.747139 32 H 5.935696 7.187343 7.557700 6.781571 5.418254 33 H 5.554337 6.859616 7.418161 6.832817 5.513744 34 H 5.603513 6.459283 6.486937 5.652195 4.617852 35 H 4.562743 5.532977 5.891374 5.375812 4.359848 36 H 4.173704 4.848755 4.820910 4.090228 3.230899 37 H 5.219689 5.847436 5.426432 4.184289 3.181635 38 H 5.163096 5.944490 5.692144 4.532302 3.387085 39 H 6.175562 7.048868 6.844085 5.674201 4.490852 40 H 4.031102 2.742244 2.110284 3.161614 4.342266 41 H 4.466119 3.331548 2.105805 2.539542 3.904332 42 H 4.034999 2.750447 2.110130 3.154463 4.333925 6 7 8 9 10 6 C 0.000000 7 C 1.496364 0.000000 8 Si 2.856051 1.966195 0.000000 9 C 3.248851 3.166644 1.886075 0.000000 10 C 4.303515 3.096384 1.879306 3.051459 0.000000 11 C 3.945276 3.191958 1.880052 3.037402 3.099400 12 Si 2.927097 1.938438 3.276131 4.876643 4.070474 13 C 4.470013 3.098840 3.694186 5.544934 3.629997 14 C 3.526309 3.063435 4.859436 6.221271 5.524901 15 C 3.744712 3.227816 4.066587 5.519475 5.238985 16 C 4.281110 5.775359 6.651252 5.929365 8.223386 17 H 2.154208 2.728721 3.494822 3.158684 4.320807 18 H 3.392043 4.648839 5.410778 4.545481 6.584329 19 H 3.383830 4.678992 5.673262 5.579814 7.433262 20 H 2.154006 2.798920 3.912539 4.568556 5.580902 21 H 2.100922 1.092775 2.440885 3.506432 2.933200 22 H 4.312124 4.095509 2.455114 1.088791 3.220578 23 H 3.086227 3.430221 2.517184 1.086942 4.020153 24 H 3.367738 3.398664 2.519964 1.086731 3.270338 25 H 5.141738 4.049909 2.465649 3.202257 1.088503 26 H 4.361307 3.269956 2.493900 3.281105 1.088370 27 H 4.756749 3.358423 2.515766 4.021876 1.084613 28 H 4.843090 4.118202 2.456087 3.188504 3.281812 29 H 4.417021 3.446685 2.518455 4.012744 3.347098 30 H 3.808196 3.434650 2.502198 3.255467 4.051818 31 H 5.299621 4.034297 4.744751 6.599693 4.674922 32 H 4.833359 3.422891 3.416917 5.299599 3.243371 33 H 4.669341 3.250268 3.853928 5.611181 3.361856 34 H 4.540583 4.027912 5.698385 7.171452 6.282798 35 H 3.810853 3.262688 5.060536 6.367726 5.434453 36 H 3.247877 3.275766 5.177835 6.289503 6.104517 37 H 3.852034 3.719500 4.815226 6.063644 6.127832 38 H 3.787067 3.345143 3.693786 5.006610 5.045513 39 H 4.773378 4.083463 4.782290 6.374098 5.700059 40 H 4.745985 6.198433 6.791776 5.784464 8.341934 41 H 4.748206 6.224085 7.117514 6.515572 8.796069 42 H 4.735855 6.210327 7.269359 6.608137 8.720131 11 12 13 14 15 11 C 0.000000 12 Si 3.659936 0.000000 13 C 3.962461 1.880062 0.000000 14 C 5.495673 1.884615 3.073202 0.000000 15 C 3.568754 1.891350 3.072146 3.061440 0.000000 16 C 7.403558 6.918264 8.664404 6.889881 7.075960 17 H 5.159334 4.521096 5.605455 4.879761 5.751948 18 H 6.723370 6.245744 7.684771 6.321260 7.035216 19 H 5.909556 5.238303 7.076515 5.385695 4.864637 20 H 4.000057 2.926123 4.720305 3.549706 2.523541 21 H 3.986067 2.461372 3.204821 3.169732 4.097987 22 H 3.193241 5.670186 6.106789 7.146017 6.202953 23 H 3.260238 5.078484 6.039005 6.346245 5.443383 24 H 4.010251 5.271871 5.933853 6.384098 6.179564 25 H 3.304560 5.034740 4.509021 6.575873 6.004801 26 H 4.047990 4.449841 4.090016 5.613370 5.868236 27 H 3.339778 3.798516 2.891595 5.248146 4.994879 28 H 1.088648 4.697461 4.768363 6.544717 4.600454 29 H 1.085542 3.330325 3.312969 5.209657 3.098876 30 H 1.087432 3.873224 4.575332 5.597596 3.370088 31 H 4.806380 2.457870 1.088554 3.204025 3.279874 32 H 3.340671 2.516019 1.086324 4.037625 3.274629 33 H 4.528361 2.503699 1.087249 3.334897 4.034285 34 H 6.102059 2.486708 3.301324 1.088171 3.229177 35 H 5.989448 2.497204 3.264639 1.087892 4.019315 36 H 5.830357 2.507605 4.033020 1.088368 3.314932 37 H 4.415153 2.509492 3.959869 3.065646 1.087881 38 H 2.806517 2.545552 3.577335 3.992712 1.084170 39 H 4.092952 2.458178 3.026858 3.482165 1.088787 40 H 7.550152 7.526556 9.195230 7.682728 7.696152 41 H 7.630606 7.143599 8.956445 7.103838 7.030505 42 H 8.179112 7.318466 9.054924 7.035893 7.641720 16 17 18 19 20 16 C 0.000000 17 H 4.551960 0.000000 18 H 2.585695 2.442580 0.000000 19 H 2.617471 4.850814 4.117450 0.000000 20 H 4.564292 4.277390 4.854016 2.429419 0.000000 21 H 6.188752 2.429248 4.669968 5.440788 3.756743 22 H 6.812022 4.165042 5.467975 6.476257 5.464595 23 H 5.129304 3.308176 4.131291 4.776020 4.110649 24 H 5.809123 2.554141 4.015628 5.878002 5.067749 25 H 8.841843 5.057490 7.198405 8.116423 6.347055 26 H 8.146038 3.886302 6.240542 7.649747 5.963104 27 H 8.888384 5.025416 7.348425 7.872604 5.804442 28 H 8.086472 5.796051 7.332079 6.742634 5.002432 29 H 8.098529 5.787328 7.474319 6.383039 4.228086 30 H 6.799974 5.274172 6.481214 5.150036 3.430515 31 H 9.368444 6.544179 8.541111 7.627618 5.262920 32 H 9.037421 5.962179 8.062200 7.407204 5.019723 33 H 8.900323 5.396006 7.632385 7.583256 5.342504 34 H 7.744535 5.967649 7.354153 6.057302 4.211513 35 H 7.200972 4.688192 6.293115 6.040943 4.351032 36 H 6.035086 4.687688 5.733317 4.561669 3.095821 37 H 6.618197 5.955419 6.910306 4.260607 2.196113 38 H 6.973863 5.786160 6.991715 4.757082 2.508657 39 H 8.141185 6.708142 8.095774 5.872901 3.589737 40 H 1.079346 4.742022 2.611474 3.355139 5.196967 41 H 1.077730 5.394284 3.624831 2.224753 4.530008 42 H 1.079318 4.749278 2.632975 3.346674 5.190353 21 22 23 24 25 21 H 0.000000 22 H 4.410908 0.000000 23 H 3.974005 1.749662 0.000000 24 H 3.433338 1.746812 1.761789 0.000000 25 H 3.968943 2.992389 4.214112 3.486690 0.000000 26 H 2.758916 3.560375 4.293081 3.129923 1.750959 27 H 3.181213 4.213223 4.912543 4.299695 1.749922 28 H 4.799262 2.961955 3.494213 4.193893 3.116830 29 H 4.204321 4.195759 4.287319 4.909610 3.639065 30 H 4.394832 3.507639 3.105238 4.278453 4.293993 31 H 4.151339 7.159117 7.041445 7.006802 5.508036 32 H 3.661852 5.690010 5.841388 5.820541 3.933842 33 H 2.982948 6.172200 6.239778 5.820455 4.291652 34 H 4.172809 8.053148 7.289702 7.399629 7.310146 35 H 2.989594 7.296666 6.618952 6.364891 6.518312 36 H 3.493392 7.283949 6.248210 6.419760 7.141342 37 H 4.588507 6.830043 5.830872 6.670730 6.927690 38 H 4.343338 5.578251 4.854954 5.805282 5.663379 39 H 4.842586 6.971473 6.379106 7.060581 6.424102 40 H 6.598202 6.557967 4.937438 5.623879 8.849366 41 H 6.766473 7.371556 5.636618 6.544230 9.416093 42 H 6.475150 7.535019 5.912672 6.352353 9.399590 26 27 28 29 30 26 H 0.000000 27 H 1.755203 0.000000 28 H 4.276962 3.604517 0.000000 29 H 4.350218 3.226831 1.748855 0.000000 30 H 4.910141 4.351561 1.748672 1.758579 0.000000 31 H 5.124420 3.853930 5.606714 4.016226 5.337563 32 H 3.942483 2.431008 3.997484 2.565658 4.087521 33 H 3.572068 2.579587 5.248389 4.027697 5.248351 34 H 6.443668 5.861068 7.146902 5.652293 6.193107 35 H 5.327489 5.153765 6.984439 5.752579 6.226220 36 H 6.158359 5.986095 6.902740 5.687468 5.752370 37 H 6.670792 5.958732 5.454153 4.081704 4.020341 38 H 5.794590 4.927885 3.781956 2.442481 2.427519 39 H 6.388716 5.267386 5.031152 3.366540 4.016135 40 H 8.254553 9.105166 8.110004 8.350839 6.951359 41 H 8.823834 9.402552 8.336875 8.269944 6.908645 42 H 8.530502 9.359758 8.903107 8.831237 7.648917 31 32 33 34 35 31 H 0.000000 32 H 1.748650 0.000000 33 H 1.749877 1.758256 0.000000 34 H 3.059916 4.278792 3.673110 0.000000 35 H 3.457450 4.299192 3.160163 1.753086 0.000000 36 H 4.225819 4.916482 4.326068 1.752370 1.756796 37 H 4.069150 4.305604 4.852467 3.156314 4.126607 38 H 3.952230 3.474877 4.532564 4.281208 4.887681 39 H 2.904129 3.160746 4.082456 3.333758 4.413142 40 H 9.973630 9.475703 9.403526 8.584412 7.962491 41 H 9.585675 9.316135 9.305796 7.858704 7.549054 42 H 9.726589 9.528755 9.205714 7.881237 7.233337 36 37 38 39 40 36 H 0.000000 37 H 2.993972 0.000000 38 H 4.171574 1.762282 0.000000 39 H 3.920984 1.740683 1.744045 0.000000 40 H 6.900013 7.334337 7.472370 8.776615 0.000000 41 H 6.194148 6.452691 6.907943 8.061249 1.762827 42 H 6.132865 7.145915 7.666629 8.688865 1.774437 41 42 41 H 0.000000 42 H 1.762803 0.000000 Interatomic angles: C1-C2-N3=121.3286 C2-N3-C4=119.4297 N3-C4-C5=121.6659 C2-C1-C6=120.9974 C1-C6-C7=120.384 C6-C7-Si8=110.4093 C7-Si8-C9=110.5579 C7-Si8-C10=107.2369 C9-Si8-C10=108.2696 C7-Si8-C11=112.1554 C9-Si8-C11=107.5117 C10-Si8-C11=111.0654 C6-C7-Si12=116.3099 Si8-C7-Si12=114.0753 C7-Si12-C13=108.4824 C7-Si12-C14=106.5015 C13-Si12-C14=109.4372 C7-Si12-C15=114.8724 C13-Si12-C15=109.0929 C14-Si12-C15=108.3423 C2-N3-C16=119.4244 C4-N3-C16=121.146 C2-C1-H17=118.8591 C6-C1-H17=120.1378 C1-C2-H18=122.0977 N3-C2-H18=116.5728 N3-C4-H19=116.8322 C5-C4-H19=121.5019 C4-C5-H20=118.2938 C6-C7-H21=107.4484 Si8-C7-H21=102.06 Si12-C7-H21=105.1422 Si8-C9-H22=108.2302 Si8-C9-H23=112.931 H22-C9-H23=107.0606 Si8-C9-H24=113.1554 H22-C9-H24=106.8234 H23-C9-H24=108.2921 Si8-C10-H25=109.457 Si8-C10-H26=111.5592 H25-C10-H26=107.0944 Si8-C10-H27=113.4287 H25-C10-H27=107.2706 H26-C10-H27=107.7511 Si8-C11-H28=108.7031 Si8-C11-H29=113.531 H28-C11-H29=107.099 Si8-C11-H30=112.1842 H28-C11-H30=106.9482 H29-C11-H30=108.0543 Si12-C13-H31=108.8366 Si12-C13-H32=113.2989 H31-C13-H32=107.0318 Si12-C13-H33=112.3072 H31-C13-H33=107.0746 H32-C13-H33=107.9819 Si12-C14-H34=110.6705 Si12-C14-H35=111.4685 H34-C14-H35=107.3409 Si12-C14-H36=112.2263 H34-C14-H36=107.2433 H35-C14-H36=107.6571 Si12-C15-H37=111.9295 Si12-C15-H38=114.9077 H37-C15-H38=108.4549 Si12-C15-H39=108.1064 H37-C15-H39=106.203 H38-C15-H39=106.7607 N3-C16-H40=109.0919 N3-C16-H41=108.832 H40-C16-H41=109.6168 N3-C16-H42=109.0813 H40-C16-H42=110.5724 H41-C16-H42=109.6167 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.778500 0.579466 -1.206296 2 6 0 -3.116112 0.519362 -0.977079 3 7 0 -3.620939 -0.198742 0.048569 4 6 0 -2.786059 -0.863774 0.861671 5 6 0 -1.433514 -0.840292 0.675097 6 6 0 -0.869722 -0.122868 -0.389228 7 6 0 0.604434 0.009826 -0.609144 8 14 0 1.260307 1.703543 0.143900 9 6 0 -0.123403 2.984037 0.198295 10 6 0 2.606248 2.338953 -1.003483 11 6 0 1.908578 1.496373 1.896447 12 14 0 1.684347 -1.532023 -0.146510 13 6 0 3.473201 -1.161777 -0.590979 14 6 0 1.058212 -2.960852 -1.203947 15 6 0 1.592906 -2.051165 1.669898 16 6 0 -5.099919 -0.239007 0.258733 17 1 0 -1.421919 1.159761 -2.029520 18 1 0 -3.821659 1.038622 -1.590466 19 1 0 -3.229734 -1.413356 1.663889 20 1 0 -0.819673 -1.379219 1.359721 21 1 0 0.763867 0.159093 -1.679871 22 1 0 0.289091 3.915115 0.583533 23 1 0 -0.938441 2.699035 0.858545 24 1 0 -0.539292 3.205651 -0.780944 25 1 0 2.943597 3.315489 -0.660831 26 1 0 2.238236 2.466100 -2.019824 27 1 0 3.477172 1.693881 -1.045427 28 1 0 2.254992 2.463367 2.257104 29 1 0 2.745899 0.809483 1.970451 30 1 0 1.135314 1.160365 2.583230 31 1 0 4.055438 -2.076658 -0.496404 32 1 0 3.933422 -0.423095 0.059132 33 1 0 3.581071 -0.819382 -1.617254 34 1 0 1.625525 -3.866829 -1.000288 35 1 0 1.161077 -2.745577 -2.265355 36 1 0 0.010743 -3.186299 -1.012826 37 1 0 0.802441 -2.777670 1.845513 38 1 0 1.470865 -1.234605 2.372578 39 1 0 2.526204 -2.549597 1.926763 40 1 0 -5.460433 0.764791 0.424288 41 1 0 -5.312056 -0.846806 1.123071 42 1 0 -5.568413 -0.671440 -0.612153 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5664718 0.3041921 0.2401175 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1426.8233094226 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.67317383 A.U. after 10 cycles Convg = 0.3693D-08 -V/T = 2.0050 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000360802 -0.008021078 -0.000331816 2 6 -0.000048714 0.000142264 -0.000064393 3 7 0.000062603 -0.000158231 0.000011351 4 6 -0.000037359 0.000072066 0.000032125 5 6 0.000202880 0.000056454 0.000097684 6 6 -0.000789786 0.009035290 0.000177855 7 6 0.004417511 0.003394673 0.000245899 8 14 -0.000206599 0.000015505 0.000046638 9 6 0.000097110 0.000041874 0.000051714 10 6 0.000013767 -0.000066851 0.000014519 11 6 -0.000068857 0.000054469 -0.000089905 12 14 -0.003104226 -0.004527626 -0.000178602 13 6 0.000010414 -0.000047739 0.000014817 14 6 0.000025068 0.000002872 0.000006542 15 6 0.000135124 -0.000255938 0.000227927 16 6 0.000012506 0.000017144 -0.000014706 17 1 -0.000060383 0.000061126 -0.000090597 18 1 0.000001203 -0.000042122 -0.000000399 19 1 -0.000001444 0.000032909 -0.000001066 20 1 -0.000108858 0.000102592 0.000063708 21 1 -0.000038945 0.000116621 -0.000089313 22 1 0.000072901 0.000035442 0.000013235 23 1 -0.000118739 -0.000045435 -0.000016111 24 1 -0.000008817 0.000060264 -0.000067631 25 1 0.000028470 0.000031232 -0.000007185 26 1 0.000007047 0.000019318 0.000009139 27 1 -0.000019944 -0.000028422 -0.000003357 28 1 -0.000008759 0.000003618 -0.000016312 29 1 -0.000091933 0.000084565 0.000036935 30 1 -0.000001655 -0.000046930 0.000117845 31 1 -0.000002119 -0.000001811 -0.000021510 32 1 -0.000011894 -0.000032480 0.000010652 33 1 -0.000030716 0.000007317 -0.000003171 34 1 -0.000008077 -0.000015837 -0.000008740 35 1 -0.000002263 0.000014018 -0.000004878 36 1 0.000049021 -0.000047707 -0.000073665 37 1 0.000071793 -0.000004685 -0.000069159 38 1 -0.000094689 -0.000057208 0.000008165 39 1 0.000036075 -0.000005304 -0.000032729 40 1 -0.000015080 -0.000012823 -0.000011729 41 1 0.000006251 0.000014338 0.000004108 42 1 -0.000009087 0.000002256 0.000006114 ------------------------------------------------------------------- Cartesian Forces: Max 0.009035290 RMS 0.001286832 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000123( 1) 3 N 2 0.000194( 2) 1 0.001075( 42) 4 C 3 -0.000045( 3) 2 0.000773( 43) 1 0.001117( 82) 0 5 C 4 -0.000158( 4) 3 0.000283( 44) 2 0.000335( 83) 0 6 C 1 0.000051( 5) 2 0.001008( 45) 3 0.001059( 84) 0 7 C 6 -0.000196( 6) 1 -0.000803( 46) 2 0.000523( 85) 0 8 Si 7 0.000170( 7) 6 -0.000494( 47) 1 -0.000966( 86) 0 9 C 8 0.000013( 8) 7 0.000398( 48) 6 -0.000099( 87) 0 10 C 8 -0.000025( 9) 7 -0.000125( 49) 6 0.000018( 88) 0 11 C 8 -0.000108( 10) 7 0.000518( 50) 6 -0.000302( 89) 0 12 Si 7 0.000144( 11) 6 -0.000134( 51) 1 0.019717( 90) 0 13 C 12 -0.000002( 12) 7 -0.000023( 52) 6 -0.000265( 91) 0 14 C 12 0.000021( 13) 7 0.000431( 53) 6 0.000173( 92) 0 15 C 12 0.000053( 14) 7 0.000561( 54) 6 0.000962( 93) 0 16 C 3 -0.000016( 15) 2 -0.000041( 55) 1 -0.000055( 94) 0 17 H 1 0.000097( 16) 2 0.000101( 56) 3 0.000108( 95) 0 18 H 2 -0.000001( 17) 1 0.000001( 57) 6 0.000072( 96) 0 19 H 4 -0.000002( 18) 3 0.000000( 58) 2 -0.000059( 97) 0 20 H 5 -0.000124( 19) 4 -0.000022( 59) 3 -0.000185( 98) 0 21 H 7 0.000006( 20) 6 0.000202( 60) 1 0.000229( 99) 0 22 H 9 0.000016( 21) 8 -0.000030( 61) 7 -0.000155( 100) 0 23 H 9 -0.000079( 22) 8 0.000124( 62) 7 -0.000152( 101) 0 24 H 9 -0.000031( 23) 8 0.000001( 63) 7 -0.000162( 102) 0 25 H 10 0.000024( 24) 8 -0.000043( 64) 7 0.000055( 103) 0 26 H 10 -0.000014( 25) 8 -0.000016( 65) 7 0.000030( 104) 0 27 H 10 0.000006( 26) 8 0.000029( 66) 7 0.000059( 105) 0 28 H 11 0.000010( 27) 8 -0.000013( 67) 7 -0.000028( 106) 0 29 H 11 -0.000113( 28) 8 0.000003( 68) 7 0.000122( 107) 0 30 H 11 0.000092( 29) 8 -0.000177( 69) 7 0.000026( 108) 0 31 H 13 0.000010( 30) 12 0.000040( 70) 7 0.000004( 109) 0 32 H 13 -0.000035( 31) 12 0.000006( 71) 7 -0.000013( 110) 0 33 H 13 0.000027( 32) 12 -0.000004( 72) 7 0.000032( 111) 0 34 H 14 0.000006( 33) 12 0.000024( 73) 7 -0.000028( 112) 0 35 H 14 -0.000003( 34) 12 -0.000030( 74) 7 0.000000( 113) 0 36 H 14 -0.000062( 35) 12 0.000105( 75) 7 -0.000116( 114) 0 37 H 15 -0.000022( 36) 12 0.000125( 76) 7 0.000145( 115) 0 38 H 15 -0.000059( 37) 12 -0.000180( 77) 7 0.000063( 116) 0 39 H 15 0.000048( 38) 12 0.000019( 78) 7 -0.000002( 117) 0 40 H 16 -0.000007( 39) 3 -0.000019( 79) 2 0.000038( 118) 0 41 H 16 0.000007( 40) 3 0.000003( 80) 2 0.000028( 119) 0 42 H 16 0.000004( 41) 3 0.000011( 81) 2 -0.000017( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.019716675 RMS 0.001823297 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 13 out of a maximum of 130 on scan point 10 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 2 3 4 6 7 8 5 10 9 11 12 13 Trust test= 1.20D-01 RLast= 7.42D-02 DXMaxT set to 5.00D-02 Eigenvalues --- -0.00043 0.00358 0.00379 0.00453 0.00732 Eigenvalues --- 0.00813 0.01103 0.02125 0.03590 0.04089 Eigenvalues --- 0.05135 0.07060 0.07663 0.07729 0.07829 Eigenvalues --- 0.07987 0.08070 0.08190 0.08273 0.08343 Eigenvalues --- 0.08437 0.08905 0.09199 0.09279 0.09683 Eigenvalues --- 0.10232 0.10652 0.13103 0.13287 0.16002 Eigenvalues --- 0.16945 0.17710 0.17819 0.18319 0.18684 Eigenvalues --- 0.18771 0.19354 0.19625 0.19901 0.20091 Eigenvalues --- 0.20559 0.21036 0.21387 0.21803 0.22291 Eigenvalues --- 0.23107 0.24348 0.26523 0.28295 0.28524 Eigenvalues --- 0.29946 0.30124 0.30278 0.30698 0.31122 Eigenvalues --- 0.31524 0.31659 0.31737 0.32337 0.32490 Eigenvalues --- 0.32674 0.33104 0.33212 0.33667 0.33788 Eigenvalues --- 0.33886 0.34123 0.34245 0.34898 0.35099 Eigenvalues --- 0.35140 0.35947 0.36228 0.36404 0.37624 Eigenvalues --- 0.38118 0.38337 0.38366 0.38404 0.38415 Eigenvalues --- 0.38455 0.38502 0.38528 0.38584 0.38611 Eigenvalues --- 0.38649 0.38758 0.38983 0.39200 0.39289 Eigenvalues --- 0.39473 0.39565 0.39875 0.40250 0.40642 Eigenvalues --- 0.40809 0.41165 0.41248 0.41316 0.41614 Eigenvalues --- 0.42625 0.43803 0.44859 0.46574 0.47271 Eigenvalues --- 0.49205 0.50080 0.51844 0.54120 0.56257 Eigenvalues --- 0.58936 0.61759 0.67539 0.76305 0.84019 Eigenvalues --- 0.98781 2.12078 3.47151 24.156651000.00000 RFO step: Lambda=-4.35350327D-04. Quartic linear search produced a step of -0.35320. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.56708 0.00012 0.00003 0.00001 0.00004 2.56712 r2 2.55111 0.00019 -0.00009 -0.00003 -0.00013 2.55099 r3 2.53563 -0.00004 0.00011 0.00004 0.00015 2.53578 r4 2.58052 -0.00016 -0.00011 -0.00007 -0.00018 2.58035 r5 2.66361 0.00005 -0.00011 -0.00004 -0.00016 2.66345 r6 2.82772 -0.00020 -0.00032 -0.00014 -0.00046 2.82726 r7 3.71557 0.00017 0.00034 0.00013 0.00047 3.71604 r8 3.56416 0.00001 -0.00009 0.00004 -0.00006 3.56411 r9 3.55137 -0.00003 0.00004 0.00003 0.00007 3.55144 r10 3.55278 -0.00011 -0.00004 -0.00008 -0.00013 3.55266 r11 3.66312 0.00014 0.00023 0.00051 0.00074 3.66386 r12 3.55280 0.00000 0.00003 -0.00003 0.00000 3.55280 r13 3.56141 0.00002 0.00006 -0.00001 0.00005 3.56146 r14 3.57413 0.00005 0.00013 -0.00004 0.00009 3.57422 r15 2.82397 -0.00002 -0.00001 -0.00001 -0.00002 2.82395 r16 2.01908 0.00010 0.00001 -0.00005 -0.00004 2.01904 r17 2.02092 0.00000 0.00000 0.00000 0.00000 2.02092 r18 2.01984 0.00000 0.00000 0.00000 -0.00001 2.01983 r19 2.01409 -0.00012 0.00001 -0.00002 -0.00001 2.01408 r20 2.06504 0.00001 0.00004 0.00003 0.00007 2.06511 r21 2.05752 0.00002 0.00002 0.00001 0.00003 2.05754 r22 2.05402 -0.00008 -0.00002 -0.00003 -0.00005 2.05397 r23 2.05362 -0.00003 0.00002 0.00001 0.00003 2.05366 r24 2.05697 0.00002 -0.00002 0.00001 -0.00001 2.05696 r25 2.05672 -0.00001 0.00001 -0.00001 0.00000 2.05672 r26 2.04962 0.00001 0.00008 -0.00006 0.00002 2.04964 r27 2.05725 0.00001 0.00004 -0.00001 0.00003 2.05728 r28 2.05138 -0.00011 -0.00008 0.00005 -0.00003 2.05135 r29 2.05495 0.00009 -0.00005 -0.00001 -0.00006 2.05489 r30 2.05707 0.00001 0.00000 0.00001 0.00000 2.05707 r31 2.05286 -0.00004 -0.00004 0.00001 -0.00003 2.05283 r32 2.05460 0.00003 0.00005 -0.00003 0.00002 2.05462 r33 2.05634 0.00001 0.00001 -0.00001 0.00001 2.05635 r34 2.05582 0.00000 -0.00002 0.00000 -0.00002 2.05580 r35 2.05672 -0.00006 -0.00001 0.00002 0.00001 2.05673 r36 2.05580 -0.00002 0.00004 -0.00005 -0.00001 2.05579 r37 2.04878 -0.00006 -0.00025 -0.00008 -0.00033 2.04845 r38 2.05751 0.00005 0.00008 0.00005 0.00013 2.05764 r39 2.03967 -0.00001 -0.00002 -0.00008 -0.00010 2.03957 r40 2.03661 0.00001 -0.00002 -0.00001 -0.00003 2.03658 r41 2.03962 0.00000 0.00004 0.00009 0.00012 2.03974 a1 2.11758 0.00107 0.00007 0.00006 0.00014 2.11772 a2 2.08444 0.00077 -0.00007 -0.00003 -0.00010 2.08434 a3 2.12347 0.00028 -0.00003 -0.00001 -0.00005 2.12342 a4 2.11180 0.00101 0.00002 0.00001 0.00004 2.11184 a5 2.10110 -0.00080 -0.00015 0.00025 0.00010 2.10120 a6 1.92701 -0.00049 0.00085 -0.00020 0.00065 1.92766 a7 1.92960 0.00040 0.00041 0.00000 0.00041 1.93001 a8 1.87164 -0.00013 -0.00124 0.00036 -0.00088 1.87076 a9 1.95748 0.00052 0.00162 0.00012 0.00173 1.95921 a10 2.02999 -0.00013 -0.00052 -0.00003 -0.00055 2.02944 a11 1.89338 -0.00002 -0.00045 0.00028 -0.00017 1.89321 a12 1.85880 0.00043 0.00013 -0.00053 -0.00040 1.85841 a13 2.00490 0.00056 0.00059 0.00092 0.00151 2.00641 a14 2.08435 -0.00004 0.00006 0.00006 0.00012 2.08447 a15 2.07448 0.00010 -0.00004 -0.00005 -0.00009 2.07439 a16 2.13101 0.00000 -0.00013 -0.00007 -0.00020 2.13081 a17 2.03911 0.00000 -0.00002 0.00000 -0.00001 2.03909 a18 2.06462 -0.00002 0.00001 0.00001 0.00002 2.06463 a19 1.87533 0.00020 0.00027 0.00026 0.00053 1.87586 a20 1.88897 -0.00003 -0.00018 -0.00017 -0.00035 1.88863 a21 1.97102 0.00012 0.00033 0.00022 0.00055 1.97157 a22 1.97493 0.00000 -0.00017 -0.00005 -0.00022 1.97471 a23 1.91039 -0.00004 0.00042 -0.00029 0.00013 1.91052 a24 1.94708 -0.00002 -0.00027 0.00014 -0.00013 1.94695 a25 1.97970 0.00003 -0.00015 0.00017 0.00003 1.97973 a26 1.89723 -0.00001 -0.00059 0.00007 -0.00052 1.89671 a27 1.98149 0.00000 0.00073 -0.00021 0.00052 1.98201 a28 1.95798 -0.00018 -0.00017 0.00004 -0.00012 1.95786 a29 1.89956 0.00004 0.00019 -0.00022 -0.00004 1.89952 a30 1.97744 0.00001 0.00033 -0.00017 0.00016 1.97760 a31 1.96013 0.00000 -0.00044 0.00032 -0.00012 1.96001 a32 1.93157 0.00002 -0.00007 0.00005 -0.00002 1.93154 a33 1.94549 -0.00003 0.00027 0.00019 0.00046 1.94596 a34 1.95872 0.00011 -0.00016 -0.00026 -0.00042 1.95829 a35 1.95354 0.00013 -0.00070 0.00051 -0.00019 1.95335 a36 2.00552 -0.00018 -0.00067 0.00049 -0.00018 2.00533 a37 1.88681 0.00002 0.00143 -0.00100 0.00043 1.88724 a38 1.90401 -0.00002 0.00001 -0.00014 -0.00013 1.90388 a39 1.89948 0.00000 -0.00009 -0.00004 -0.00013 1.89935 a40 1.90383 0.00001 0.00013 0.00021 0.00034 1.90417 d1 0.00376 0.00112 -0.00010 0.00001 -0.00010 0.00367 d2 -0.00651 0.00034 0.00004 -0.00011 -0.00008 -0.00658 d3 0.01515 0.00106 -0.00036 0.00018 -0.00018 0.01496 d4 3.19778 0.00052 0.00045 0.00046 0.00091 3.19869 d6 5.83075 -0.00010 0.00426 -0.00438 -0.00012 5.83063 d7 3.77416 0.00002 0.00417 -0.00394 0.00023 3.77439 d8 1.64161 -0.00030 0.00425 -0.00456 -0.00031 1.64130 d10 3.09050 -0.00027 -0.00236 0.00184 -0.00053 3.08998 d11 1.03611 0.00017 -0.00184 0.00166 -0.00018 1.03593 d12 5.22594 0.00096 -0.00074 0.00196 0.00122 5.22716 d13 3.14520 -0.00006 0.00097 0.00243 0.00341 3.14861 d14 3.14153 0.00011 0.00023 0.00016 0.00039 3.14192 d15 3.15034 0.00007 0.00000 0.00014 0.00014 3.15048 d16 3.13460 -0.00006 -0.00026 -0.00025 -0.00051 3.13410 d17 3.12995 -0.00018 -0.00015 -0.00030 -0.00045 3.12950 d18 5.71496 0.00023 -0.00120 -0.00010 -0.00130 5.71366 d19 3.17969 -0.00015 -0.00430 0.00215 -0.00216 3.17753 d20 1.11423 -0.00015 -0.00438 0.00217 -0.00221 1.11202 d21 5.24236 -0.00016 -0.00450 0.00196 -0.00254 5.23982 d22 3.06717 0.00006 0.00512 -0.00678 -0.00166 3.06551 d23 1.00166 0.00003 0.00497 -0.00662 -0.00165 1.00001 d24 5.15723 0.00006 0.00537 -0.00687 -0.00149 5.15574 d25 3.14220 -0.00003 -0.00305 0.00417 0.00112 3.14332 d26 1.06391 0.00012 -0.00315 0.00426 0.00111 1.06501 d27 5.20275 0.00003 -0.00379 0.00424 0.00045 5.20320 d28 3.31042 0.00000 -0.00205 0.00172 -0.00034 3.31008 d29 1.23456 -0.00001 -0.00244 0.00205 -0.00040 1.23416 d30 5.37651 0.00003 -0.00223 0.00186 -0.00037 5.37613 d31 3.13684 -0.00003 -0.00089 -0.00015 -0.00105 3.13579 d32 1.05316 0.00000 -0.00102 -0.00035 -0.00137 1.05179 d33 5.22711 -0.00012 -0.00114 -0.00034 -0.00148 5.22562 d34 1.58011 0.00014 0.00547 -0.00494 0.00053 1.58064 d35 -0.58893 0.00006 0.00642 -0.00575 0.00067 -0.58826 d36 3.61556 0.00000 0.00612 -0.00528 0.00084 3.61640 d37 -1.04382 0.00004 0.01002 0.02649 0.03651 -1.00731 d38 3.15256 0.00003 0.01034 0.02728 0.03761 3.19018 d39 1.06587 -0.00002 0.01004 0.02645 0.03649 1.10237 d5 7.64400 -0.00097 -0.00167 -0.00035 -0.00202 7.64198 d9 3.66519 0.01972 0.00000 0.00000 0.00000 3.66519 Item Value Threshold Converged? Maximum Force 0.001117 0.002500 YES RMS Force 0.000293 0.001667 YES Maximum Displacement 0.037614 0.010000 NO RMS Displacement 0.005877 0.006667 YES Predicted change in Energy=-6.613823D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.358461( 1) 3 3 N 2 1.349924( 2) 1 121.336( 42) 4 4 C 3 1.341879( 3) 2 119.424( 43) 1 0.210( 82) 0 5 5 C 4 1.365461( 4) 3 121.663( 44) 2 -0.377( 83) 0 6 6 C 1 1.409436( 5) 2 120.999( 45) 3 0.857( 84) 0 7 7 C 6 1.496121( 6) 1 120.390( 46) 2 183.271( 85) 0 8 8 Si 7 1.966445( 7) 6 110.447( 47) 1 437.853( 86) 0 9 9 C 8 1.886045( 8) 7 110.581( 48) 6 334.071( 87) 0 10 10 C 8 1.879343( 9) 7 107.187( 49) 6 216.256( 88) 0 11 11 C 8 1.879985( 10) 7 112.255( 50) 6 94.040( 89) 0 12 12 Si 7 1.938829( 11) 6 116.279( 51) 1 210.000( 90) 0 13 13 C 12 1.880061( 12) 7 108.473( 52) 6 177.043( 91) 0 14 14 C 12 1.884643( 13) 7 106.479( 53) 6 59.355( 92) 0 15 15 C 12 1.891398( 14) 7 114.959( 54) 6 299.494( 93) 0 16 16 C 3 1.494369( 15) 2 119.431( 55) 1 180.402( 94) 0 17 17 H 1 1.068431( 16) 2 118.854( 56) 3 180.019( 95) 0 18 18 H 2 1.069424( 17) 1 122.086( 57) 6 180.509( 96) 0 19 19 H 4 1.068848( 18) 3 116.832( 58) 2 179.570( 97) 0 20 20 H 5 1.065805( 19) 4 118.295( 59) 3 179.307( 98) 0 21 21 H 7 1.092811( 20) 6 107.479( 60) 1 327.368( 99) 0 22 22 H 9 1.088805( 21) 8 108.210( 61) 7 182.059(100) 0 23 23 H 9 1.086916( 22) 8 112.962( 62) 7 63.714(101) 0 24 24 H 9 1.086748( 23) 8 113.143( 63) 7 300.220(102) 0 25 25 H 10 1.088498( 24) 8 109.465( 64) 7 175.641(103) 0 26 26 H 10 1.088370( 25) 8 111.552( 65) 7 57.296(104) 0 27 27 H 10 1.084624( 26) 8 113.430( 66) 7 295.402(105) 0 28 28 H 11 1.088663( 27) 8 108.673( 67) 7 180.099(106) 0 29 29 H 11 1.085526( 28) 8 113.561( 68) 7 61.021(107) 0 30 30 H 11 1.087403( 29) 8 112.177( 69) 7 298.121(108) 0 31 31 H 13 1.088556( 30) 12 108.835( 70) 7 189.654(109) 0 32 32 H 13 1.086309( 31) 12 113.308( 71) 7 70.712(110) 0 33 33 H 13 1.087260( 32) 12 112.300( 72) 7 308.030(111) 0 34 34 H 14 1.088174( 33) 12 110.669( 73) 7 179.668(112) 0 35 35 H 14 1.087881( 34) 12 111.495( 74) 7 60.263(113) 0 36 36 H 14 1.088375( 35) 12 112.202( 75) 7 299.406(114) 0 37 37 H 15 1.087878( 36) 12 111.919( 76) 7 90.564(115) 0 38 38 H 15 1.083994( 37) 12 114.897( 77) 7 -33.705(116) 0 39 39 H 15 1.088854( 38) 12 108.131( 78) 7 207.205(117) 0 40 40 H 16 1.079293( 39) 3 109.084( 79) 2 -57.715(118) 0 41 41 H 16 1.077713( 40) 3 108.824( 80) 2 182.784(119) 0 42 42 H 16 1.079384( 41) 3 109.101( 81) 2 63.161(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.358461 3 7 0 1.153008 0.000000 2.060506 4 6 0 2.323906 0.004286 1.405053 5 6 0 2.381668 0.001017 0.040819 6 6 0 1.207995 -0.018077 -0.725902 7 6 0 1.194260 0.055784 -2.220136 8 14 0 0.880490 1.904060 -2.813708 9 6 0 -0.065409 2.870982 -1.499364 10 6 0 -0.183058 1.817502 -4.360739 11 6 0 2.484186 2.826831 -3.146871 12 14 0 2.651855 -0.835145 -3.137044 13 6 0 2.370934 -0.684262 -4.989866 14 6 0 2.568842 -2.650054 -2.635951 15 6 0 4.376697 -0.182871 -2.716516 16 6 0 1.103348 -0.009130 3.554022 17 1 0 -0.935791 0.000307 -0.515597 18 1 0 -0.906053 0.005504 1.926534 19 1 0 3.210737 0.011259 2.001642 20 1 0 3.340524 0.016062 -0.424272 21 1 0 0.289409 -0.450395 -2.565481 22 1 0 -0.249718 3.873747 -1.881449 23 1 0 0.490130 2.980404 -0.571577 24 1 0 -1.035500 2.439613 -1.267273 25 1 0 -0.444434 2.825376 -4.678070 26 1 0 -1.115946 1.288400 -4.175482 27 1 0 0.310592 1.334407 -5.197004 28 1 0 2.243734 3.838713 -3.468530 29 1 0 3.088408 2.378288 -3.929233 30 1 0 3.099489 2.915841 -2.254724 31 1 0 3.084779 -1.323197 -5.506722 32 1 0 2.516341 0.324456 -5.365914 33 1 0 1.377096 -1.012279 -5.284529 34 1 0 3.359829 -3.218896 -3.120599 35 1 0 1.621708 -3.100475 -2.924988 36 1 0 2.685150 -2.786035 -1.562386 37 1 0 4.818867 -0.715587 -1.877363 38 1 0 4.425093 0.880544 -2.511949 39 1 0 5.026439 -0.367945 -3.570439 40 1 0 0.543976 0.849101 3.893755 41 1 0 2.109905 0.041797 3.935747 42 1 0 0.634690 -0.922939 3.886262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358461 0.000000 3 N 2.361168 1.349924 0.000000 4 C 2.715646 2.324377 1.341879 0.000000 5 C 2.382018 2.721861 2.364053 1.365461 0.000000 6 C 1.409436 2.409180 2.787010 2.405562 1.402047 7 C 2.521581 3.773026 4.281204 3.797466 2.554379 8 Si 3.509653 4.669872 5.240008 4.846704 3.744788 9 C 3.239585 4.051417 4.732838 4.728892 4.073948 10 C 4.727881 6.003838 6.805937 6.543468 5.408432 11 C 4.905604 5.870278 6.072873 5.358401 4.261115 12 Si 4.191759 5.285770 5.473439 4.630642 3.297117 13 C 5.566714 6.811079 7.187441 6.432052 5.077155 14 C 4.535414 5.438480 5.575310 4.840995 3.772043 15 C 5.154452 5.982838 5.765895 4.608287 3.408349 16 C 3.721362 2.457224 1.494369 2.471439 3.738557 17 H 1.068431 2.094707 3.316533 3.783456 3.363797 18 H 2.128966 1.069424 2.063422 3.271785 3.790125 19 H 3.783587 3.274544 2.058601 1.068848 2.128918 20 H 3.367398 3.786489 3.310530 2.092865 1.065805 21 H 2.620745 3.960294 4.727411 4.484535 3.372553 22 H 4.313714 5.056213 5.701979 5.691869 5.061358 23 H 3.074043 3.584422 4.031139 4.015854 3.581857 24 H 2.937678 3.730744 4.670695 4.935357 4.397146 25 H 5.483121 6.679819 7.479505 7.254423 6.183184 26 H 4.509985 5.790496 6.759858 6.680113 5.627420 27 H 5.374566 6.697106 7.427097 7.029212 5.788097 28 H 5.639216 6.562766 6.818771 6.201699 5.202160 29 H 5.534744 6.569188 6.728968 5.888545 4.681048 30 H 4.815885 5.582479 5.559868 4.740533 3.779019 31 H 6.449085 7.641822 7.921208 7.079108 5.746574 32 H 5.935510 7.187104 7.557491 6.781263 5.418072 33 H 5.554039 6.859331 7.417848 6.832303 5.513190 34 H 5.602488 6.458461 6.486540 5.651863 4.617271 35 H 4.560531 5.530897 5.889633 5.374186 4.358073 36 H 4.172897 4.848027 4.820249 4.089264 3.229555 37 H 5.220923 5.848428 5.427468 4.185368 3.183219 38 H 5.163981 5.944484 5.691155 4.530533 3.386116 39 H 6.176448 7.049435 6.844443 5.674307 4.491339 40 H 4.022214 2.728478 2.110140 3.174192 4.352180 41 H 4.465820 3.331043 2.105689 2.540002 3.904610 42 H 4.044463 2.764855 2.110415 3.141590 4.323547 6 7 8 9 10 6 C 0.000000 7 C 1.496121 0.000000 8 Si 2.856712 1.966445 0.000000 9 C 3.250609 3.167273 1.886045 0.000000 10 C 4.303070 3.095615 1.879343 3.051414 0.000000 11 C 3.947563 3.193971 1.879985 3.035896 3.099421 12 Si 2.926763 1.938829 3.278037 4.878617 4.070712 13 C 4.469633 3.098973 3.695469 5.546091 3.630082 14 C 3.525266 3.063322 4.860256 6.221973 5.523305 15 C 3.745714 3.229745 4.072860 5.526281 5.243694 16 C 4.281213 5.775239 6.652666 5.932769 8.224042 17 H 2.154154 2.728671 3.493490 3.156919 4.319018 18 H 3.391927 4.648517 5.409820 4.544714 6.582997 19 H 3.383982 4.678843 5.674535 5.582848 7.433724 20 H 2.154026 2.798777 3.914806 4.572392 5.581808 21 H 2.101130 1.092811 2.440175 3.506286 2.930790 22 H 4.313526 4.095928 2.454821 1.088805 3.221718 23 H 3.087075 3.430299 2.517549 1.086916 4.020357 24 H 3.371437 3.400355 2.519781 1.086748 3.268518 25 H 5.141535 4.049370 2.465784 3.201549 1.088498 26 H 4.359723 3.267993 2.493837 3.281738 1.088370 27 H 4.756606 3.358198 2.515827 4.021813 1.084624 28 H 4.844543 4.119519 2.455627 3.185319 3.281867 29 H 4.420390 3.450049 2.518768 4.011680 3.347113 30 H 3.810895 3.436717 2.502023 3.254100 4.051760 31 H 5.299235 4.034513 4.746198 6.601041 4.675043 32 H 4.833095 3.422865 3.418320 5.300985 3.244429 33 H 4.668845 3.250337 3.854427 5.611418 3.360823 34 H 4.539846 4.027909 5.699647 7.172675 6.281345 35 H 3.808979 3.262131 5.060352 6.366873 5.431856 36 H 3.247043 3.275870 5.178764 6.290580 6.103273 37 H 3.853672 3.721597 4.821837 6.071451 6.132124 38 H 3.787771 3.347188 3.701737 5.015155 5.052818 39 H 4.774340 4.085152 4.787854 6.380198 5.704351 40 H 4.747014 6.199345 6.798253 5.791812 8.342843 41 H 4.748473 6.223624 7.108771 6.502054 8.788770 42 H 4.734924 6.209598 7.276121 6.624873 8.728788 11 12 13 14 15 11 C 0.000000 12 Si 3.665826 0.000000 13 C 3.967018 1.880061 0.000000 14 C 5.501316 1.884643 3.073178 0.000000 15 C 3.581216 1.891398 3.072881 3.059709 0.000000 16 C 7.406170 6.917409 8.663752 6.887520 7.075638 17 H 5.158399 4.521191 5.605546 4.878808 5.753270 18 H 6.722577 6.245416 7.684465 6.320060 7.035683 19 H 5.912911 5.237829 7.076030 5.385340 4.863966 20 H 4.005781 2.925398 4.719661 3.548971 2.523412 21 H 3.986887 2.460868 3.203917 3.168483 4.098817 22 H 3.189287 5.671800 6.107824 7.146575 6.209444 23 H 3.260672 5.080659 6.040569 6.347027 5.450915 24 H 4.008867 5.274151 5.934651 6.385082 6.186243 25 H 3.304753 5.035989 4.510108 6.574985 6.011701 26 H 4.047933 4.447935 4.088147 5.608854 5.870464 27 H 3.339894 3.798935 2.891875 5.247344 4.998817 28 H 1.088663 4.703339 4.773672 6.550037 4.613913 29 H 1.085526 3.338307 3.319476 5.217926 3.112862 30 H 1.087403 3.879274 4.579578 5.604115 3.383272 31 H 4.811688 2.457842 1.088556 3.204382 3.279427 32 H 3.344708 2.516128 1.086309 4.037717 3.276830 33 H 4.531446 2.503613 1.087260 3.334296 4.034875 34 H 6.108867 2.486717 3.300976 1.088174 3.227189 35 H 5.993835 2.497577 3.265447 1.087881 4.018188 36 H 5.835687 2.507315 4.032840 1.088375 3.312070 37 H 4.428444 2.509389 3.959928 3.062716 1.087878 38 H 2.821042 2.545331 3.578863 3.990760 1.083994 39 H 4.104761 2.458609 3.027629 3.481533 1.088854 40 H 7.566124 7.530735 9.198243 7.679923 7.710408 41 H 7.619709 7.147524 8.958898 7.116453 7.031459 42 H 8.182075 7.307769 9.047494 7.018770 7.625417 16 17 18 19 20 16 C 0.000000 17 H 4.551920 0.000000 18 H 2.585851 2.442317 0.000000 19 H 2.617516 4.850805 4.117479 0.000000 20 H 4.564255 4.277319 4.853846 2.429389 0.000000 21 H 6.189146 2.430282 4.670671 5.441130 3.756549 22 H 6.815561 4.164107 5.467615 6.478577 5.467626 23 H 5.131659 3.304143 4.127944 4.779015 4.115066 24 H 5.815144 2.554441 4.017716 5.883302 5.072853 25 H 8.842930 5.054565 7.196219 8.117764 6.349248 26 H 8.145802 3.884122 6.238949 7.649062 5.962428 27 H 8.888983 5.024825 7.347857 7.872870 5.804954 28 H 8.088425 5.793320 7.329486 6.745909 5.008304 29 H 8.101811 5.788081 7.475014 6.386946 4.234197 30 H 6.803056 5.273366 6.480536 5.154186 3.437640 31 H 9.367493 6.544308 8.540812 7.627068 5.262158 32 H 9.037317 5.962203 8.061904 7.406832 5.019383 33 H 8.899508 5.396062 7.632043 7.582754 5.341782 34 H 7.742407 5.966711 7.353097 6.057514 4.211354 35 H 7.197409 4.686237 6.290782 6.039833 4.349795 36 H 6.032490 4.687290 5.732538 4.561073 3.094603 37 H 6.618468 5.956761 6.911173 4.261581 2.198246 38 H 6.972914 5.787859 6.991920 4.754243 2.506395 39 H 8.141090 6.709386 8.096335 5.872705 3.590005 40 H 1.079293 4.727847 2.585381 3.375453 5.211525 41 H 1.077713 5.393741 3.624121 2.225651 4.530436 42 H 1.079384 4.763943 2.660156 3.325737 5.175323 21 22 23 24 25 21 H 0.000000 22 H 4.410982 0.000000 23 H 3.973201 1.749629 0.000000 24 H 3.434075 1.746828 1.761816 0.000000 25 H 3.966388 2.993006 4.214348 3.483061 0.000000 26 H 2.755093 3.563279 4.293075 3.128809 1.750948 27 H 3.179761 4.213680 4.912852 4.298398 1.749955 28 H 4.799097 2.955901 3.493445 4.190034 3.117063 29 H 4.206622 4.192005 4.288059 4.908810 3.638903 30 H 4.395983 3.503442 3.105787 4.277849 4.294203 31 H 4.150515 7.160286 7.043354 7.007736 5.509325 32 H 3.660881 5.691225 5.843395 5.821368 3.936232 33 H 2.981946 6.172579 6.240204 5.820183 4.291080 34 H 4.171358 8.054185 7.291365 7.400841 7.309675 35 H 2.987841 7.295957 6.617863 6.364067 6.515977 36 H 3.492992 7.284775 6.249131 6.421661 7.140709 37 H 4.589099 6.837585 5.839812 6.678407 6.934315 38 H 4.344899 5.586649 4.863989 5.813604 5.673336 39 H 4.843160 6.977283 6.386135 7.066404 6.430755 40 H 6.593574 6.567451 4.948185 5.626782 8.852051 41 H 6.769226 7.354687 5.619168 6.535633 9.405892 42 H 6.478232 7.553599 5.926999 6.376144 9.410747 26 27 28 29 30 26 H 0.000000 27 H 1.755173 0.000000 28 H 4.276836 3.605025 0.000000 29 H 4.350298 3.226948 1.748875 0.000000 30 H 4.909966 4.351539 1.748524 1.758712 0.000000 31 H 5.122376 3.854206 5.613101 4.023614 5.342766 32 H 3.942059 2.431844 4.003047 2.570902 4.090824 33 H 3.569085 2.579153 5.251766 4.032538 5.251332 34 H 6.439026 5.860194 7.153780 5.661804 6.201009 35 H 5.321721 5.152598 6.988182 5.759910 6.231304 36 H 6.154481 5.985568 6.907642 5.695157 5.758680 37 H 6.672281 5.962134 5.468526 4.095940 4.035583 38 H 5.799724 4.934028 3.797912 2.457368 2.442503 39 H 6.390498 5.270953 5.044781 3.380310 4.028337 40 H 8.249904 9.106694 8.125896 8.367299 6.971790 41 H 8.817719 9.397633 8.322127 8.262843 6.896473 42 H 8.540870 9.365168 8.908160 8.831806 7.650044 31 32 33 34 35 31 H 0.000000 32 H 1.748630 0.000000 33 H 1.749920 1.758228 0.000000 34 H 3.059887 4.278814 3.671917 0.000000 35 H 3.458995 4.299842 3.160353 1.753097 0.000000 36 H 4.225800 4.916348 4.325687 1.752309 1.756834 37 H 4.067984 4.307354 4.852071 3.152932 4.123959 38 H 3.952414 3.478172 4.534343 4.279095 4.886521 39 H 2.903746 3.162869 4.083011 3.332846 4.413108 40 H 9.977149 9.481927 9.402112 8.583634 7.953358 41 H 9.590297 9.314825 9.309219 7.873146 7.561871 42 H 9.715517 9.523621 9.201225 7.860909 7.218656 36 37 38 39 40 36 H 0.000000 37 H 2.989768 0.000000 38 H 4.168078 1.762213 0.000000 39 H 3.919320 1.740817 1.743773 0.000000 40 H 6.896978 7.350425 7.489800 8.791351 0.000000 41 H 6.209428 6.457891 6.901911 8.063305 1.762281 42 H 6.112550 7.125286 7.652242 8.671670 1.774376 41 42 41 H 0.000000 42 H 1.763356 0.000000 Interatomic angles: C1-C2-N3=121.3365 C2-N3-C4=119.4239 N3-C4-C5=121.6632 C2-C1-C6=120.9995 C1-C6-C7=120.3897 C6-C7-Si8=110.4467 C7-Si8-C9=110.5812 C7-Si8-C10=107.1866 C9-Si8-C10=108.267 C7-Si8-C11=112.2547 C9-Si8-C11=107.4382 C10-Si8-C11=111.0679 C6-C7-Si12=116.2785 Si8-C7-Si12=114.1491 C7-Si12-C13=108.4728 C7-Si12-C14=106.4789 C13-Si12-C14=109.4348 C7-Si12-C15=114.959 C13-Si12-C15=109.1294 C14-Si12-C15=108.2495 C2-N3-C16=119.4314 C4-N3-C16=121.1444 C2-C1-H17=118.8536 C6-C1-H17=120.1416 C1-C2-H18=122.0862 N3-C2-H18=116.5765 N3-C4-H19=116.8315 C5-C4-H19=121.5053 C4-C5-H20=118.2947 C6-C7-H21=107.4787 Si8-C7-H21=101.9963 Si12-C7-H21=105.0814 Si8-C9-H22=108.2103 Si8-C9-H23=112.9624 H22-C9-H23=107.0585 Si8-C9-H24=113.1426 H22-C9-H24=106.8226 H23-C9-H24=108.2951 Si8-C10-H25=109.4647 Si8-C10-H26=111.5519 H25-C10-H26=107.0937 Si8-C10-H27=113.4302 H25-C10-H27=107.273 H26-C10-H27=107.7476 Si8-C11-H28=108.6734 Si8-C11-H29=113.5607 H28-C11-H29=107.1008 Si8-C11-H30=112.1771 H28-C11-H30=106.9361 H29-C11-H30=108.0695 Si12-C13-H31=108.8346 Si12-C13-H32=113.3082 H31-C13-H32=107.031 Si12-C13-H33=112.3001 H31-C13-H33=107.0776 H32-C13-H33=107.9797 Si12-C14-H34=110.6692 Si12-C14-H35=111.4951 H34-C14-H35=107.3424 Si12-C14-H36=112.202 H34-C14-H36=107.2371 H35-C14-H36=107.6608 Si12-C15-H37=111.9187 Si12-C15-H38=114.8971 H37-C15-H38=108.4618 Si12-C15-H39=108.1311 H37-C15-H39=106.2104 H38-C15-H39=106.7443 N3-C16-H40=109.0842 N3-C16-H41=108.8245 H40-C16-H41=109.5719 N3-C16-H42=109.1007 H40-C16-H42=110.5657 H41-C16-H42=109.664 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.777665 0.580951 -1.205034 2 6 0 -3.115324 0.521742 -0.975731 3 7 0 -3.620773 -0.196662 0.049312 4 6 0 -2.786344 -0.863134 0.861828 5 6 0 -1.433907 -0.840750 0.675021 6 6 0 -0.869372 -0.122502 -0.388537 7 6 0 0.604673 0.010011 -0.607653 8 14 0 1.261351 1.704276 0.144109 9 6 0 -0.121103 2.986144 0.197021 10 6 0 2.607516 2.336773 -1.004680 11 6 0 1.909193 1.501659 1.897275 12 14 0 1.683301 -1.533521 -0.145992 13 6 0 3.472493 -1.164268 -0.589925 14 6 0 1.055949 -2.960322 -1.205496 15 6 0 1.590554 -2.058033 1.668855 16 6 0 -5.100029 -0.239450 0.256941 17 1 0 -1.420777 1.161897 -2.027638 18 1 0 -3.820372 1.041880 -1.588945 19 1 0 -3.230392 -1.412570 1.663936 20 1 0 -0.820387 -1.380407 1.359349 21 1 0 0.765261 0.159179 -1.678258 22 1 0 0.292031 3.916365 0.583680 23 1 0 -0.937871 2.702002 0.855458 24 1 0 -0.534656 3.209014 -0.782941 25 1 0 2.944805 3.314240 -0.664647 26 1 0 2.239586 2.461170 -2.021391 27 1 0 3.478454 1.691591 -1.044873 28 1 0 2.254383 2.470044 2.255410 29 1 0 2.747172 0.815856 1.973655 30 1 0 1.135797 1.167060 2.584551 31 1 0 4.054053 -2.079617 -0.495711 32 1 0 3.933222 -0.426224 0.060527 33 1 0 3.580666 -0.821446 -1.616038 34 1 0 1.622884 -3.866918 -1.003529 35 1 0 1.157979 -2.743700 -2.266698 36 1 0 0.008538 -3.185471 -1.013665 37 1 0 0.800137 -2.785298 1.841496 38 1 0 1.467556 -1.243591 2.373552 39 1 0 2.523835 -2.556725 1.925557 40 1 0 -5.467713 0.767216 0.384636 41 1 0 -5.310286 -0.815716 1.143041 42 1 0 -5.563419 -0.706695 -0.598642 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5658728 0.3042469 0.2400291 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1426.6232821433 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.67317744 A.U. after 10 cycles Convg = 0.3282D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000380590 -0.007979027 -0.000321065 2 6 -0.000095460 0.000055725 -0.000049096 3 7 0.000054152 -0.000139679 -0.000016761 4 6 -0.000074826 0.000071063 0.000096850 5 6 0.000174441 0.000137283 -0.000029080 6 6 -0.000776471 0.009050094 0.000365426 7 6 0.004605670 0.003383814 0.000048434 8 14 -0.000200264 0.000027126 0.000033608 9 6 0.000013417 -0.000015328 0.000059973 10 6 0.000008481 -0.000057213 0.000017473 11 6 -0.000013829 -0.000062736 -0.000067114 12 14 -0.003135457 -0.004638687 -0.000208224 13 6 0.000030535 -0.000034322 0.000018631 14 6 -0.000029214 -0.000005652 0.000012593 15 6 0.000059520 -0.000207910 0.000122482 16 6 0.000033791 0.000024487 -0.000008155 17 1 -0.000070123 0.000060432 -0.000102623 18 1 0.000007780 -0.000018851 0.000008459 19 1 0.000002012 0.000006676 0.000002248 20 1 -0.000091524 0.000095600 0.000065356 21 1 -0.000042896 0.000106348 -0.000010527 22 1 0.000065317 0.000024912 0.000013496 23 1 -0.000097756 -0.000054412 -0.000018451 24 1 -0.000009837 0.000071572 -0.000040993 25 1 0.000035358 0.000030666 -0.000008236 26 1 -0.000001593 0.000021681 0.000004821 27 1 -0.000013856 -0.000020292 0.000002411 28 1 -0.000000806 -0.000009384 -0.000037356 29 1 -0.000038068 0.000025846 0.000032262 30 1 0.000057982 -0.000082716 0.000136965 31 1 -0.000009393 -0.000002309 -0.000021026 32 1 -0.000005269 -0.000007025 0.000012152 33 1 -0.000020987 0.000007481 0.000003377 34 1 -0.000007481 -0.000002334 -0.000017150 35 1 -0.000005216 0.000010602 -0.000003931 36 1 0.000038874 -0.000063832 -0.000069701 37 1 0.000048722 0.000011203 -0.000063337 38 1 -0.000089367 0.000204625 0.000050335 39 1 -0.000027780 -0.000027865 -0.000001735 40 1 -0.000007380 -0.000009674 -0.000028120 41 1 0.000019374 0.000006845 0.000026974 42 1 -0.000009983 0.000005170 -0.000011645 ------------------------------------------------------------------- Cartesian Forces: Max 0.009050094 RMS 0.001294170 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000057( 1) 3 N 2 0.000136( 2) 1 0.000639( 42) 4 C 3 -0.000056( 3) 2 0.000568( 43) 1 0.001377( 82) 0 5 C 4 -0.000033( 4) 3 0.000260( 44) 2 0.000499( 83) 0 6 C 1 0.000088( 5) 2 0.000694( 45) 3 0.001234( 84) 0 7 C 6 -0.000080( 6) 1 -0.000736( 46) 2 0.000490( 85) 0 8 Si 7 -0.000102( 7) 6 -0.000380( 47) 1 0.000143( 86) 0 9 C 8 0.000038( 8) 7 0.000133( 48) 6 -0.000225( 87) 0 10 C 8 -0.000028( 9) 7 -0.000041( 49) 6 0.000004( 88) 0 11 C 8 -0.000070( 10) 7 -0.000555( 50) 6 -0.000111( 89) 0 12 Si 7 -0.000106( 11) 6 0.000322( 51) 1 0.018637( 90) 0 13 C 12 -0.000015( 12) 7 -0.000028( 52) 6 -0.000091( 91) 0 14 C 12 0.000038( 13) 7 0.000290( 53) 6 0.000345( 92) 0 15 C 12 0.000009( 14) 7 -0.000276( 54) 6 0.000156( 93) 0 16 C 3 -0.000022( 15) 2 0.000011( 55) 1 -0.000081( 94) 0 17 H 1 0.000111( 16) 2 0.000113( 56) 3 0.000107( 95) 0 18 H 2 -0.000002( 17) 1 0.000023( 57) 6 0.000032( 96) 0 19 H 4 0.000003( 18) 3 -0.000001( 58) 2 -0.000012( 97) 0 20 H 5 -0.000110( 19) 4 -0.000040( 59) 3 -0.000172( 98) 0 21 H 7 -0.000010( 20) 6 0.000042( 60) 1 0.000222( 99) 0 22 H 9 0.000007( 21) 8 -0.000028( 61) 7 -0.000136( 100) 0 23 H 9 -0.000071( 22) 8 0.000080( 62) 7 -0.000150( 101) 0 24 H 9 -0.000028( 23) 8 0.000054( 63) 7 -0.000139( 102) 0 25 H 10 0.000022( 24) 8 -0.000048( 64) 7 0.000068( 103) 0 26 H 10 -0.000008( 25) 8 -0.000002( 65) 7 0.000039( 104) 0 27 H 10 0.000001( 26) 8 0.000014( 66) 7 0.000044( 105) 0 28 H 11 0.000002( 27) 8 0.000001( 67) 7 -0.000075( 106) 0 29 H 11 -0.000055( 28) 8 -0.000008( 68) 7 0.000019( 107) 0 30 H 11 0.000138( 29) 8 -0.000150( 69) 7 0.000127( 108) 0 31 H 13 0.000005( 30) 12 0.000044( 70) 7 0.000014( 109) 0 32 H 13 -0.000011( 31) 12 -0.000016( 71) 7 -0.000011( 110) 0 33 H 13 0.000016( 32) 12 -0.000013( 72) 7 0.000028( 111) 0 34 H 14 0.000003( 33) 12 -0.000007( 73) 7 -0.000035( 112) 0 35 H 14 0.000001( 34) 12 -0.000025( 74) 7 -0.000003( 113) 0 36 H 14 -0.000057( 35) 12 0.000139( 75) 7 -0.000098( 114) 0 37 H 15 -0.000035( 36) 12 0.000104( 76) 7 0.000100( 115) 0 38 H 15 0.000206( 37) 12 -0.000195( 77) 7 0.000051( 116) 0 39 H 15 -0.000010( 38) 12 -0.000069( 78) 7 -0.000034( 117) 0 40 H 16 -0.000013( 39) 3 -0.000051( 79) 2 0.000024( 118) 0 41 H 16 0.000028( 40) 3 0.000037( 80) 2 0.000011( 119) 0 42 H 16 -0.000004( 41) 3 -0.000022( 81) 2 -0.000022( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.018636834 RMS 0.001718902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 14 out of a maximum of 130 on scan point 10 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 2 3 4 6 7 8 5 10 9 11 12 13 14 Trust test= 5.46D-01 RLast= 6.44D-02 DXMaxT set to 5.00D-02 Eigenvalues --- 0.00130 0.00243 0.00315 0.00419 0.00721 Eigenvalues --- 0.00858 0.01071 0.02096 0.03591 0.04088 Eigenvalues --- 0.05137 0.07050 0.07663 0.07729 0.07832 Eigenvalues --- 0.07987 0.08071 0.08188 0.08273 0.08352 Eigenvalues --- 0.08436 0.08898 0.09197 0.09279 0.09682 Eigenvalues --- 0.10230 0.10654 0.13096 0.13287 0.16008 Eigenvalues --- 0.16947 0.17713 0.17819 0.18319 0.18685 Eigenvalues --- 0.18778 0.19353 0.19626 0.19903 0.20091 Eigenvalues --- 0.20558 0.21041 0.21399 0.21804 0.22291 Eigenvalues --- 0.23109 0.24349 0.26521 0.28295 0.28537 Eigenvalues --- 0.29946 0.30123 0.30279 0.30701 0.31121 Eigenvalues --- 0.31524 0.31658 0.31736 0.32337 0.32490 Eigenvalues --- 0.32671 0.33106 0.33214 0.33667 0.33788 Eigenvalues --- 0.33889 0.34123 0.34245 0.34906 0.35099 Eigenvalues --- 0.35140 0.35951 0.36230 0.36404 0.37623 Eigenvalues --- 0.38121 0.38337 0.38366 0.38404 0.38416 Eigenvalues --- 0.38454 0.38502 0.38528 0.38584 0.38611 Eigenvalues --- 0.38649 0.38759 0.38982 0.39200 0.39289 Eigenvalues --- 0.39472 0.39566 0.39875 0.40254 0.40643 Eigenvalues --- 0.40810 0.41166 0.41248 0.41316 0.41614 Eigenvalues --- 0.42651 0.43786 0.44863 0.46572 0.47270 Eigenvalues --- 0.49206 0.50078 0.51843 0.54267 0.56256 Eigenvalues --- 0.58956 0.61762 0.68446 0.76389 0.84003 Eigenvalues --- 0.99233 2.12089 3.47147 24.155801000.00000 RFO step: Lambda=-1.47116672D-05. Quartic linear search produced a step of -0.11566. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.56712 0.00006 0.00000 -0.00024 -0.00025 2.56687 r2 2.55099 0.00014 0.00001 0.00026 0.00028 2.55126 r3 2.53578 -0.00006 -0.00002 -0.00027 -0.00028 2.53550 r4 2.58035 -0.00003 0.00002 0.00022 0.00024 2.58059 r5 2.66345 0.00009 0.00002 0.00037 0.00038 2.66383 r6 2.82726 -0.00008 0.00005 -0.00030 -0.00025 2.82701 r7 3.71604 -0.00010 -0.00005 0.00029 0.00023 3.71628 r8 3.56411 0.00004 0.00001 -0.00006 -0.00005 3.56406 r9 3.55144 -0.00003 -0.00001 -0.00024 -0.00025 3.55119 r10 3.55266 -0.00007 0.00001 -0.00011 -0.00010 3.55256 r11 3.66386 -0.00011 -0.00009 -0.00032 -0.00040 3.66345 r12 3.55280 -0.00002 0.00000 -0.00012 -0.00012 3.55268 r13 3.56146 0.00004 -0.00001 -0.00007 -0.00007 3.56139 r14 3.57422 0.00001 -0.00001 0.00053 0.00052 3.57474 r15 2.82395 -0.00002 0.00000 -0.00005 -0.00005 2.82390 r16 2.01904 0.00011 0.00000 0.00013 0.00013 2.01918 r17 2.02092 0.00000 0.00000 -0.00001 -0.00001 2.02091 r18 2.01983 0.00000 0.00000 0.00001 0.00001 2.01984 r19 2.01408 -0.00011 0.00000 -0.00023 -0.00023 2.01385 r20 2.06511 -0.00001 -0.00001 -0.00005 -0.00006 2.06505 r21 2.05754 0.00001 0.00000 0.00010 0.00010 2.05764 r22 2.05397 -0.00007 0.00001 -0.00026 -0.00025 2.05372 r23 2.05366 -0.00003 0.00000 -0.00004 -0.00005 2.05361 r24 2.05696 0.00002 0.00000 0.00012 0.00013 2.05709 r25 2.05672 -0.00001 0.00000 -0.00004 -0.00004 2.05668 r26 2.04964 0.00000 0.00000 -0.00015 -0.00015 2.04949 r27 2.05728 0.00000 0.00000 -0.00006 -0.00007 2.05721 r28 2.05135 -0.00006 0.00000 -0.00003 -0.00003 2.05132 r29 2.05489 0.00014 0.00001 0.00025 0.00026 2.05515 r30 2.05707 0.00001 0.00000 0.00001 0.00001 2.05708 r31 2.05283 -0.00001 0.00000 0.00005 0.00005 2.05288 r32 2.05462 0.00002 0.00000 -0.00003 -0.00003 2.05459 r33 2.05635 0.00000 0.00000 0.00003 0.00003 2.05638 r34 2.05580 0.00000 0.00000 0.00000 0.00001 2.05580 r35 2.05673 -0.00006 0.00000 -0.00007 -0.00007 2.05666 r36 2.05579 -0.00003 0.00000 -0.00012 -0.00012 2.05567 r37 2.04845 0.00021 0.00004 0.00030 0.00034 2.04879 r38 2.05764 -0.00001 -0.00001 -0.00002 -0.00004 2.05760 r39 2.03957 -0.00001 0.00001 -0.00002 -0.00001 2.03956 r40 2.03658 0.00003 0.00000 0.00006 0.00006 2.03664 r41 2.03974 0.00000 -0.00001 -0.00001 -0.00002 2.03972 a1 2.11772 0.00064 -0.00002 -0.00020 -0.00022 2.11750 a2 2.08434 0.00057 0.00001 0.00010 0.00011 2.08445 a3 2.12342 0.00026 0.00001 0.00019 0.00019 2.12361 a4 2.11184 0.00069 0.00000 0.00016 0.00016 2.11200 a5 2.10120 -0.00074 -0.00001 -0.00114 -0.00115 2.10005 a6 1.92766 -0.00038 -0.00008 -0.00235 -0.00242 1.92524 a7 1.93001 0.00013 -0.00005 0.00060 0.00055 1.93056 a8 1.87076 -0.00004 0.00010 0.00187 0.00198 1.87273 a9 1.95921 -0.00056 -0.00020 -0.00217 -0.00237 1.95685 a10 2.02944 0.00032 0.00006 0.00060 0.00066 2.03010 a11 1.89321 -0.00003 0.00002 0.00024 0.00026 1.89347 a12 1.85841 0.00029 0.00005 -0.00015 -0.00010 1.85830 a13 2.00641 -0.00028 -0.00017 0.00046 0.00029 2.00670 a14 2.08447 0.00001 -0.00001 -0.00013 -0.00015 2.08433 a15 2.07439 0.00011 0.00001 0.00030 0.00031 2.07470 a16 2.13081 0.00002 0.00002 0.00027 0.00029 2.13110 a17 2.03909 0.00000 0.00000 0.00000 0.00000 2.03909 a18 2.06463 -0.00004 0.00000 -0.00005 -0.00005 2.06458 a19 1.87586 0.00004 -0.00006 0.00097 0.00091 1.87677 a20 1.88863 -0.00003 0.00004 -0.00101 -0.00097 1.88765 a21 1.97157 0.00008 -0.00006 0.00126 0.00120 1.97277 a22 1.97471 0.00005 0.00003 -0.00007 -0.00005 1.97466 a23 1.91052 -0.00005 -0.00002 -0.00101 -0.00103 1.90949 a24 1.94695 0.00000 0.00001 0.00028 0.00029 1.94724 a25 1.97973 0.00001 0.00000 0.00061 0.00061 1.98034 a26 1.89671 0.00000 0.00006 0.00093 0.00099 1.89770 a27 1.98201 -0.00001 -0.00006 -0.00078 -0.00084 1.98117 a28 1.95786 -0.00015 0.00001 -0.00036 -0.00035 1.95751 a29 1.89952 0.00004 0.00000 0.00002 0.00003 1.89955 a30 1.97760 -0.00002 -0.00002 -0.00050 -0.00052 1.97708 a31 1.96001 -0.00001 0.00001 0.00039 0.00041 1.96041 a32 1.93154 -0.00001 0.00000 -0.00041 -0.00041 1.93114 a33 1.94596 -0.00003 -0.00005 -0.00007 -0.00012 1.94584 a34 1.95829 0.00014 0.00005 0.00050 0.00054 1.95884 a35 1.95335 0.00010 0.00002 0.00058 0.00060 1.95395 a36 2.00533 -0.00020 0.00002 -0.00029 -0.00027 2.00507 a37 1.88724 -0.00007 -0.00005 -0.00048 -0.00053 1.88671 a38 1.90388 -0.00005 0.00002 -0.00018 -0.00017 1.90371 a39 1.89935 0.00004 0.00002 0.00020 0.00021 1.89956 a40 1.90417 -0.00002 -0.00004 -0.00007 -0.00011 1.90406 d1 0.00367 0.00138 0.00001 0.00076 0.00078 0.00444 d2 -0.00658 0.00050 0.00001 -0.00134 -0.00133 -0.00792 d3 0.01496 0.00123 0.00002 0.00136 0.00138 0.01634 d4 3.19869 0.00049 -0.00011 0.00100 0.00090 3.19959 d6 5.83063 -0.00023 0.00001 -0.00945 -0.00944 5.82120 d7 3.77439 0.00000 -0.00003 -0.00943 -0.00946 3.76493 d8 1.64130 -0.00011 0.00004 -0.00998 -0.00994 1.63136 d10 3.08998 -0.00009 0.00006 0.00316 0.00322 3.09320 d11 1.03593 0.00034 0.00002 0.00341 0.00343 1.03936 d12 5.22716 0.00016 -0.00014 0.00312 0.00298 5.23013 d13 3.14861 -0.00008 -0.00039 -0.00056 -0.00095 3.14765 d14 3.14192 0.00011 -0.00004 0.00060 0.00056 3.14248 d15 3.15048 0.00003 -0.00002 0.00116 0.00114 3.15163 d16 3.13410 -0.00001 0.00006 -0.00114 -0.00108 3.13301 d17 3.12950 -0.00017 0.00005 -0.00040 -0.00034 3.12915 d18 5.71366 0.00022 0.00015 0.00244 0.00259 5.71625 d19 3.17753 -0.00014 0.00025 -0.00390 -0.00365 3.17388 d20 1.11202 -0.00015 0.00026 -0.00372 -0.00347 1.10855 d21 5.23982 -0.00014 0.00029 -0.00461 -0.00431 5.23551 d22 3.06551 0.00007 0.00019 -0.00563 -0.00544 3.06007 d23 1.00001 0.00004 0.00019 -0.00511 -0.00492 0.99509 d24 5.15574 0.00004 0.00017 -0.00595 -0.00578 5.14996 d25 3.14332 -0.00007 -0.00013 0.00640 0.00627 3.14959 d26 1.06501 0.00002 -0.00013 0.00637 0.00624 1.07125 d27 5.20320 0.00013 -0.00005 0.00733 0.00727 5.21047 d28 3.31008 0.00001 0.00004 0.00306 0.00309 3.31317 d29 1.23416 -0.00001 0.00005 0.00339 0.00344 1.23759 d30 5.37613 0.00003 0.00004 0.00344 0.00349 5.37962 d31 3.13579 -0.00004 0.00012 -0.00435 -0.00422 3.13157 d32 1.05179 0.00000 0.00016 -0.00395 -0.00380 1.04800 d33 5.22562 -0.00010 0.00017 -0.00442 -0.00425 5.22137 d34 1.58064 0.00010 -0.00006 0.00583 0.00577 1.58641 d35 -0.58826 0.00005 -0.00008 0.00543 0.00536 -0.58290 d36 3.61640 -0.00003 -0.00010 0.00594 0.00585 3.62225 d37 -1.00731 0.00002 -0.00422 -0.00078 -0.00501 -1.01232 d38 3.19018 0.00001 -0.00435 -0.00088 -0.00523 3.18495 d39 1.10237 -0.00002 -0.00422 -0.00102 -0.00524 1.09712 d5 7.64198 0.00014 0.00023 0.00179 0.00203 7.64401 d9 3.66519 0.01864 0.00000 0.00000 0.00000 3.66519 Item Value Threshold Converged? Maximum Force 0.001377 0.002500 YES RMS Force 0.000246 0.001667 YES Maximum Displacement 0.009941 0.010000 YES RMS Displacement 0.002705 0.006667 YES Predicted change in Energy=-7.542531D-06 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! r1 1.3585 -DE/DX = 0.0001 ! ! r2 1.3499 -DE/DX = 0.0001 ! ! r3 1.3419 -DE/DX = -0.0001 ! ! r4 1.3655 -DE/DX = 0.0 ! ! r5 1.4094 -DE/DX = 0.0001 ! ! r6 1.4961 -DE/DX = -0.0001 ! ! r7 1.9664 -DE/DX = -0.0001 ! ! r8 1.886 -DE/DX = 0.0 ! ! r9 1.8793 -DE/DX = 0.0 ! ! r10 1.88 -DE/DX = -0.0001 ! ! r11 1.9388 -DE/DX = -0.0001 ! ! r12 1.8801 -DE/DX = 0.0 ! ! r13 1.8846 -DE/DX = 0.0 ! ! r14 1.8914 -DE/DX = 0.0 ! ! r15 1.4944 -DE/DX = 0.0 ! ! r16 1.0684 -DE/DX = 0.0001 ! ! r17 1.0694 -DE/DX = 0.0 ! ! r18 1.0688 -DE/DX = 0.0 ! ! r19 1.0658 -DE/DX = -0.0001 ! ! r20 1.0928 -DE/DX = 0.0 ! ! r21 1.0888 -DE/DX = 0.0 ! ! r22 1.0869 -DE/DX = -0.0001 ! ! r23 1.0867 -DE/DX = 0.0 ! ! r24 1.0885 -DE/DX = 0.0 ! ! r25 1.0884 -DE/DX = 0.0 ! ! r26 1.0846 -DE/DX = 0.0 ! ! r27 1.0887 -DE/DX = 0.0 ! ! r28 1.0855 -DE/DX = -0.0001 ! ! r29 1.0874 -DE/DX = 0.0001 ! ! r30 1.0886 -DE/DX = 0.0 ! ! r31 1.0863 -DE/DX = 0.0 ! ! r32 1.0873 -DE/DX = 0.0 ! ! r33 1.0882 -DE/DX = 0.0 ! ! r34 1.0879 -DE/DX = 0.0 ! ! r35 1.0884 -DE/DX = -0.0001 ! ! r36 1.0879 -DE/DX = 0.0 ! ! r37 1.084 -DE/DX = 0.0002 ! ! r38 1.0889 -DE/DX = 0.0 ! ! r39 1.0793 -DE/DX = 0.0 ! ! r40 1.0777 -DE/DX = 0.0 ! ! r41 1.0794 -DE/DX = 0.0 ! ! a1 121.3365 -DE/DX = 0.0006 ! ! a2 119.4239 -DE/DX = 0.0006 ! ! a3 121.6632 -DE/DX = 0.0003 ! ! a4 120.9995 -DE/DX = 0.0007 ! ! a5 120.3897 -DE/DX = -0.0007 ! ! a6 110.4467 -DE/DX = -0.0004 ! ! a7 110.5812 -DE/DX = 0.0001 ! ! a8 107.1866 -DE/DX = 0.0 ! ! a9 112.2547 -DE/DX = -0.0006 ! ! a10 116.2785 -DE/DX = 0.0003 ! ! a11 108.4728 -DE/DX = 0.0 ! ! a12 106.4789 -DE/DX = 0.0003 ! ! a13 114.959 -DE/DX = -0.0003 ! ! a14 119.4314 -DE/DX = 0.0 ! ! a15 118.8536 -DE/DX = 0.0001 ! ! a16 122.0862 -DE/DX = 0.0 ! ! a17 116.8315 -DE/DX = 0.0 ! ! a18 118.2947 -DE/DX = 0.0 ! ! a19 107.4787 -DE/DX = 0.0 ! ! a20 108.2103 -DE/DX = 0.0 ! ! a21 112.9624 -DE/DX = 0.0001 ! ! a22 113.1426 -DE/DX = 0.0001 ! ! a23 109.4647 -DE/DX = 0.0 ! ! a24 111.5519 -DE/DX = 0.0 ! ! a25 113.4302 -DE/DX = 0.0 ! ! a26 108.6734 -DE/DX = 0.0 ! ! a27 113.5607 -DE/DX = 0.0 ! ! a28 112.1771 -DE/DX = -0.0002 ! ! a29 108.8346 -DE/DX = 0.0 ! ! a30 113.3082 -DE/DX = 0.0 ! ! a31 112.3001 -DE/DX = 0.0 ! ! a32 110.6692 -DE/DX = 0.0 ! ! a33 111.4951 -DE/DX = 0.0 ! ! a34 112.202 -DE/DX = 0.0001 ! ! a35 111.9187 -DE/DX = 0.0001 ! ! a36 114.8971 -DE/DX = -0.0002 ! ! a37 108.1311 -DE/DX = -0.0001 ! ! a38 109.0842 -DE/DX = -0.0001 ! ! a39 108.8245 -DE/DX = 0.0 ! ! a40 109.1007 -DE/DX = 0.0 ! ! d1 0.2101 -DE/DX = 0.0014 ! ! d2 -0.3772 -DE/DX = 0.0005 ! ! d3 0.8573 -DE/DX = 0.0012 ! ! d4 183.2714 -DE/DX = 0.0005 ! ! d6 334.0707 -DE/DX = -0.0002 ! ! d7 216.2565 -DE/DX = 0.0 ! ! d8 94.0396 -DE/DX = -0.0001 ! ! d10 177.0427 -DE/DX = -0.0001 ! ! d11 59.3546 -DE/DX = 0.0003 ! ! d12 299.494 -DE/DX = 0.0002 ! ! d13 180.4019 -DE/DX = -0.0001 ! ! d14 180.0188 -DE/DX = 0.0001 ! ! d15 180.5093 -DE/DX = 0.0 ! ! d16 179.5705 -DE/DX = 0.0 ! ! d17 179.3071 -DE/DX = -0.0002 ! ! d18 327.3683 -DE/DX = 0.0002 ! ! d19 182.0592 -DE/DX = -0.0001 ! ! d20 63.7141 -DE/DX = -0.0001 ! ! d21 300.2196 -DE/DX = -0.0001 ! ! d22 175.6408 -DE/DX = 0.0001 ! ! d23 57.2961 -DE/DX = 0.0 ! ! d24 295.4019 -DE/DX = 0.0 ! ! d25 180.0988 -DE/DX = -0.0001 ! ! d26 61.0208 -DE/DX = 0.0 ! ! d27 298.1213 -DE/DX = 0.0001 ! ! d28 189.6536 -DE/DX = 0.0 ! ! d29 70.7121 -DE/DX = 0.0 ! ! d30 308.0298 -DE/DX = 0.0 ! ! d31 179.6675 -DE/DX = 0.0 ! ! d32 60.2632 -DE/DX = 0.0 ! ! d33 299.4061 -DE/DX = -0.0001 ! ! d34 90.5638 -DE/DX = 0.0001 ! ! d35 -33.7047 -DE/DX = 0.0001 ! ! d36 207.2047 -DE/DX = 0.0 ! ! d37 -57.7148 -DE/DX = 0.0 ! ! d38 182.7837 -DE/DX = 0.0 ! ! d39 63.1609 -DE/DX = 0.0 ! ! d5 437.8532 -DE/DX = 0.0001 ! ! d9 210.0 -DE/DX = 0.0186 ! ------------------------------------------------------------------------ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.358461( 1) 3 3 N 2 1.349924( 2) 1 121.336( 42) 4 4 C 3 1.341879( 3) 2 119.424( 43) 1 0.210( 82) 0 5 5 C 4 1.365461( 4) 3 121.663( 44) 2 -0.377( 83) 0 6 6 C 1 1.409436( 5) 2 120.999( 45) 3 0.857( 84) 0 7 7 C 6 1.496121( 6) 1 120.390( 46) 2 183.271( 85) 0 8 8 Si 7 1.966445( 7) 6 110.447( 47) 1 437.853( 86) 0 9 9 C 8 1.886045( 8) 7 110.581( 48) 6 334.071( 87) 0 10 10 C 8 1.879343( 9) 7 107.187( 49) 6 216.256( 88) 0 11 11 C 8 1.879985( 10) 7 112.255( 50) 6 94.040( 89) 0 12 12 Si 7 1.938829( 11) 6 116.279( 51) 1 225.000( 90) 0 13 13 C 12 1.880061( 12) 7 108.473( 52) 6 177.043( 91) 0 14 14 C 12 1.884643( 13) 7 106.479( 53) 6 59.355( 92) 0 15 15 C 12 1.891398( 14) 7 114.959( 54) 6 299.494( 93) 0 16 16 C 3 1.494369( 15) 2 119.431( 55) 1 180.402( 94) 0 17 17 H 1 1.068431( 16) 2 118.854( 56) 3 180.019( 95) 0 18 18 H 2 1.069424( 17) 1 122.086( 57) 6 180.509( 96) 0 19 19 H 4 1.068848( 18) 3 116.832( 58) 2 179.570( 97) 0 20 20 H 5 1.065805( 19) 4 118.295( 59) 3 179.307( 98) 0 21 21 H 7 1.092811( 20) 6 107.479( 60) 1 327.368( 99) 0 22 22 H 9 1.088805( 21) 8 108.210( 61) 7 182.059(100) 0 23 23 H 9 1.086916( 22) 8 112.962( 62) 7 63.714(101) 0 24 24 H 9 1.086748( 23) 8 113.143( 63) 7 300.220(102) 0 25 25 H 10 1.088498( 24) 8 109.465( 64) 7 175.641(103) 0 26 26 H 10 1.088370( 25) 8 111.552( 65) 7 57.296(104) 0 27 27 H 10 1.084624( 26) 8 113.430( 66) 7 295.402(105) 0 28 28 H 11 1.088663( 27) 8 108.673( 67) 7 180.099(106) 0 29 29 H 11 1.085526( 28) 8 113.561( 68) 7 61.021(107) 0 30 30 H 11 1.087403( 29) 8 112.177( 69) 7 298.121(108) 0 31 31 H 13 1.088556( 30) 12 108.835( 70) 7 189.654(109) 0 32 32 H 13 1.086309( 31) 12 113.308( 71) 7 70.712(110) 0 33 33 H 13 1.087260( 32) 12 112.300( 72) 7 308.030(111) 0 34 34 H 14 1.088174( 33) 12 110.669( 73) 7 179.668(112) 0 35 35 H 14 1.087881( 34) 12 111.495( 74) 7 60.263(113) 0 36 36 H 14 1.088375( 35) 12 112.202( 75) 7 299.406(114) 0 37 37 H 15 1.087878( 36) 12 111.919( 76) 7 90.564(115) 0 38 38 H 15 1.083994( 37) 12 114.897( 77) 7 -33.705(116) 0 39 39 H 15 1.088854( 38) 12 108.131( 78) 7 207.205(117) 0 40 40 H 16 1.079293( 39) 3 109.084( 79) 2 -57.715(118) 0 41 41 H 16 1.077713( 40) 3 108.824( 80) 2 182.784(119) 0 42 42 H 16 1.079384( 41) 3 109.101( 81) 2 63.161(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.358461 3 7 0 1.153008 0.000000 2.060506 4 6 0 2.323906 0.004286 1.405053 5 6 0 2.381668 0.001017 0.040819 6 6 0 1.207995 -0.018077 -0.725902 7 6 0 1.194260 0.055784 -2.220136 8 14 0 0.880490 1.904060 -2.813708 9 6 0 -0.065409 2.870982 -1.499364 10 6 0 -0.183058 1.817502 -4.360739 11 6 0 2.484186 2.826831 -3.146871 12 14 0 2.359906 -1.182300 -3.151521 13 6 0 2.103303 -0.965214 -5.001293 14 6 0 1.817169 -2.913710 -2.642074 15 6 0 4.200083 -0.997790 -2.755174 16 6 0 1.103348 -0.009130 3.554022 17 1 0 -0.935791 0.000307 -0.515597 18 1 0 -0.906053 0.005504 1.926534 19 1 0 3.210737 0.011259 2.001642 20 1 0 3.340524 0.016062 -0.424272 21 1 0 0.289409 -0.450395 -2.565481 22 1 0 -0.249718 3.873747 -1.881449 23 1 0 0.490130 2.980404 -0.571577 24 1 0 -1.035500 2.439613 -1.267273 25 1 0 -0.444434 2.825376 -4.678070 26 1 0 -1.115946 1.288400 -4.175482 27 1 0 0.310592 1.334407 -5.197004 28 1 0 2.243734 3.838713 -3.468530 29 1 0 3.088408 2.378288 -3.929233 30 1 0 3.099489 2.915841 -2.254724 31 1 0 2.620911 -1.767325 -5.524411 32 1 0 2.499564 -0.028634 -5.383213 33 1 0 1.054684 -1.025372 -5.282213 34 1 0 2.427828 -3.668029 -3.134233 35 1 0 0.782098 -3.104180 -2.917454 36 1 0 1.908419 -3.074388 -1.569500 37 1 0 4.500477 -1.626119 -1.919445 38 1 0 4.524376 0.017111 -2.555542 39 1 0 4.768673 -1.345131 -3.616372 40 1 0 0.543976 0.849101 3.893755 41 1 0 2.109905 0.041797 3.935747 42 1 0 0.634690 -0.922939 3.886262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358461 0.000000 3 N 2.361168 1.349924 0.000000 4 C 2.715646 2.324377 1.341879 0.000000 5 C 2.382018 2.721861 2.364053 1.365461 0.000000 6 C 1.409436 2.409180 2.787010 2.405562 1.402047 7 C 2.521581 3.773026 4.281204 3.797466 2.554379 8 Si 3.509653 4.669872 5.240008 4.846704 3.744788 9 C 3.239585 4.051417 4.732838 4.728892 4.073948 10 C 4.727881 6.003838 6.805937 6.543468 5.408432 11 C 4.905604 5.870278 6.072873 5.358401 4.261115 12 Si 4.110848 5.225603 5.479020 4.708678 3.404664 13 C 5.510758 6.767717 7.190529 6.483045 5.141399 14 C 4.332708 5.272200 5.571811 5.015050 4.001525 15 C 5.121256 5.963076 5.785415 4.672439 3.481640 16 C 3.721362 2.457224 1.494369 2.471439 3.738557 17 H 1.068431 2.094707 3.316533 3.783456 3.363797 18 H 2.128966 1.069424 2.063422 3.271785 3.790125 19 H 3.783587 3.274544 2.058601 1.068848 2.128918 20 H 3.367398 3.786489 3.310530 2.092865 1.065805 21 H 2.620745 3.960294 4.727411 4.484535 3.372553 22 H 4.313714 5.056213 5.701979 5.691869 5.061358 23 H 3.074043 3.584422 4.031139 4.015854 3.581857 24 H 2.937678 3.730744 4.670695 4.935357 4.397146 25 H 5.483121 6.679819 7.479505 7.254423 6.183184 26 H 4.509985 5.790496 6.759858 6.680113 5.627420 27 H 5.374566 6.697106 7.427097 7.029212 5.788097 28 H 5.639216 6.562766 6.818771 6.201699 5.202160 29 H 5.534744 6.569188 6.728968 5.888545 4.681048 30 H 4.815885 5.582479 5.559868 4.740533 3.779019 31 H 6.364883 7.574071 7.925223 7.158512 5.844318 32 H 5.935286 7.190188 7.564588 6.790618 5.425394 33 H 5.483203 6.801639 7.414619 6.884086 5.581131 34 H 5.401130 6.287534 6.485747 5.839676 4.852317 35 H 4.331183 5.341447 5.878230 5.542905 4.577362 36 H 3.944268 4.654769 4.816581 4.301026 3.503598 37 H 5.155854 5.800278 5.448837 4.295110 3.313541 38 H 5.196255 5.982449 5.716145 4.530844 3.366385 39 H 6.134147 7.021295 6.863626 5.745652 4.570005 40 H 4.022214 2.728478 2.110140 3.174192 4.352180 41 H 4.465820 3.331043 2.105689 2.540002 3.904610 42 H 4.044463 2.764855 2.110415 3.141590 4.323547 6 7 8 9 10 6 C 0.000000 7 C 1.496121 0.000000 8 Si 2.856712 1.966445 0.000000 9 C 3.250609 3.167273 1.886045 0.000000 10 C 4.303070 3.095615 1.879343 3.051414 0.000000 11 C 3.947563 3.193971 1.879985 3.035896 3.099421 12 Si 2.926763 1.938829 3.439245 5.004085 4.114326 13 C 4.469633 3.098973 3.809663 5.628785 3.658041 14 C 3.525266 3.063322 4.910981 6.189713 5.416555 15 C 3.745714 3.229745 4.409519 5.893969 5.451204 16 C 4.281213 5.775239 6.652666 5.932769 8.224042 17 H 2.154154 2.728671 3.493490 3.156919 4.319018 18 H 3.391927 4.648517 5.409820 4.544714 6.582997 19 H 3.383982 4.678843 5.674535 5.582848 7.433724 20 H 2.154026 2.798777 3.914806 4.572392 5.581808 21 H 2.101130 1.092811 2.440175 3.506286 2.930790 22 H 4.313526 4.095928 2.454821 1.088805 3.221718 23 H 3.087075 3.430299 2.517549 1.086916 4.020357 24 H 3.371437 3.400355 2.519781 1.086748 3.268518 25 H 5.141535 4.049370 2.465784 3.201549 1.088498 26 H 4.359723 3.267993 2.493837 3.281738 1.088370 27 H 4.756606 3.358198 2.515827 4.021813 1.084624 28 H 4.844543 4.119519 2.455627 3.185319 3.281867 29 H 4.420390 3.450049 2.518768 4.011680 3.347113 30 H 3.810895 3.436717 2.502023 3.254100 4.051760 31 H 5.299235 4.034513 4.884265 6.703075 4.697591 32 H 4.833095 3.422865 3.599870 5.483716 3.413229 33 H 4.668845 3.250337 3.834766 5.544919 3.234664 34 H 4.539846 4.027909 5.791819 7.186633 6.197749 35 H 3.808979 3.262131 5.010281 6.199339 5.218960 36 H 3.247043 3.275870 5.233511 6.264849 6.007984 37 H 3.853672 3.721597 5.134801 6.422438 6.305073 38 H 3.787771 3.347188 4.111586 5.506925 5.353511 39 H 4.774340 4.085152 5.130251 6.754678 5.922496 40 H 4.747014 6.199345 6.798253 5.791812 8.342843 41 H 4.748473 6.223624 7.108771 6.502054 8.788770 42 H 4.734924 6.209598 7.276121 6.624873 8.728788 11 12 13 14 15 11 C 0.000000 12 Si 4.011059 0.000000 13 C 4.238344 1.880061 0.000000 14 C 5.801167 1.884643 3.073178 0.000000 15 C 4.210161 1.891398 3.072881 3.059709 0.000000 16 C 7.406170 6.922396 8.666455 6.880243 7.097406 17 H 5.158399 4.382724 5.503616 4.537861 5.691142 18 H 6.722577 6.153373 7.615333 6.067118 6.999829 19 H 5.912911 5.357573 7.156886 5.662294 4.962286 20 H 4.005781 3.136171 4.841771 3.977791 2.683252 21 H 3.986887 2.272902 3.080330 2.899627 3.953352 22 H 3.189287 5.829822 6.219781 7.135835 6.655523 23 H 3.260672 5.242163 6.147570 6.386593 5.861559 24 H 4.008867 5.310124 5.948768 6.219796 6.437461 25 H 3.304753 5.124075 4.578647 6.495940 6.315510 26 H 4.047933 4.385704 4.015508 5.349040 5.958532 27 H 3.339894 3.836340 2.922392 5.181114 5.150710 28 H 1.088663 5.032352 5.044482 6.816172 5.265732 29 H 1.085526 3.716630 3.646745 5.592680 3.743279 30 H 1.087403 4.259810 4.857841 5.981475 4.096128 31 H 5.174714 2.457842 1.088556 3.204382 3.279427 32 H 3.627003 2.516128 1.086309 4.037717 3.276830 33 H 4.630619 2.503613 1.087260 3.334296 4.034875 34 H 6.495117 2.486717 3.300976 1.088174 3.227189 35 H 6.174677 2.497577 3.265447 1.087881 4.018188 36 H 6.135470 2.507315 4.032840 1.088375 3.312070 37 H 5.039918 2.509389 3.959928 3.062716 1.087878 38 H 3.522297 2.545331 3.578863 3.990760 1.083994 39 H 4.779600 2.458609 3.027629 3.481533 1.088854 40 H 7.566124 7.553813 9.211141 7.648321 7.809377 41 H 7.619709 7.196546 8.993598 7.217232 7.086466 42 H 8.182075 7.250794 9.008176 6.926803 7.538322 16 17 18 19 20 16 C 0.000000 17 H 4.551920 0.000000 18 H 2.585851 2.442317 0.000000 19 H 2.617516 4.850805 4.117479 0.000000 20 H 4.564255 4.277319 4.853846 2.429389 0.000000 21 H 6.189146 2.430282 4.670671 5.441130 3.756549 22 H 6.815561 4.164107 5.467615 6.478577 5.467626 23 H 5.131659 3.304143 4.127944 4.779015 4.115066 24 H 5.815144 2.554441 4.017716 5.883302 5.072853 25 H 8.842930 5.054565 7.196219 8.117764 6.349248 26 H 8.145802 3.884122 6.238949 7.649062 5.962428 27 H 8.888983 5.024825 7.347857 7.872870 5.804954 28 H 8.088425 5.793320 7.329486 6.745909 5.008304 29 H 8.101811 5.788081 7.475014 6.386946 4.234197 30 H 6.803056 5.273366 6.480536 5.154186 3.437640 31 H 9.370817 6.392408 8.432021 7.755820 5.450664 32 H 9.045661 5.957868 8.064229 7.419127 5.029941 33 H 8.894614 5.266368 7.541433 7.666662 5.468933 34 H 7.737865 5.623867 7.086675 6.366107 4.663629 35 H 7.180706 4.284611 5.998683 6.308863 4.743144 36 H 6.024485 4.319026 5.443274 4.895948 3.593516 37 H 6.641836 5.845431 6.832592 4.440649 2.505552 38 H 7.002207 5.828815 7.041214 4.742743 2.437994 39 H 8.162969 6.630680 8.046771 5.985737 3.752593 40 H 1.079293 4.727847 2.585381 3.375453 5.211525 41 H 1.077713 5.393741 3.624121 2.225651 4.530436 42 H 1.079384 4.763943 2.660156 3.325737 5.175323 21 22 23 24 25 21 H 0.000000 22 H 4.410982 0.000000 23 H 3.973201 1.749629 0.000000 24 H 3.434075 1.746828 1.761816 0.000000 25 H 3.966388 2.993006 4.214348 3.483061 0.000000 26 H 2.755093 3.563279 4.293075 3.128809 1.750948 27 H 3.179761 4.213680 4.912852 4.298398 1.749955 28 H 4.799097 2.955901 3.493445 4.190034 3.117063 29 H 4.206622 4.192005 4.288059 4.908810 3.638903 30 H 4.395983 3.503442 3.105787 4.277849 4.294203 31 H 3.990674 7.302971 7.184131 7.013622 5.586192 32 H 3.605868 5.920261 6.020297 5.960695 4.160496 33 H 2.880430 6.104755 6.209272 5.700415 4.176195 34 H 3.905059 8.100439 7.384006 7.265223 7.266198 35 H 2.721985 7.129475 6.527675 6.063035 6.305853 36 H 3.240140 7.282269 6.298246 6.257971 7.071516 37 H 4.419591 7.267346 6.254574 6.899460 7.202636 38 H 4.260705 6.174141 5.384456 6.200030 6.089381 39 H 4.687081 7.445192 6.803452 7.316486 6.759942 40 H 6.593574 6.567451 4.948185 5.626782 8.852051 41 H 6.769226 7.354687 5.619168 6.535633 9.405892 42 H 6.478232 7.553599 5.926999 6.376144 9.410747 26 27 28 29 30 26 H 0.000000 27 H 1.755173 0.000000 28 H 4.276836 3.605025 0.000000 29 H 4.350298 3.226948 1.748875 0.000000 30 H 4.909966 4.351539 1.748524 1.758712 0.000000 31 H 5.012103 3.881433 5.983024 4.466459 5.731661 32 H 4.033002 2.585374 4.322943 2.872990 4.337890 33 H 3.360064 2.475781 5.325656 4.189449 5.374018 34 H 6.181321 5.810515 7.516437 6.134031 6.676227 35 H 4.947723 5.011958 7.116448 6.033259 6.484610 36 H 5.913700 5.928686 7.177027 6.057424 6.145814 37 H 6.717763 6.087878 6.112033 4.697708 4.764932 38 H 6.004467 5.144762 4.543074 3.086129 3.243984 39 H 6.471231 5.436250 5.767965 4.096953 4.774531 40 H 8.249904 9.106694 8.125896 8.367299 6.971790 41 H 8.817719 9.397633 8.322127 8.262843 6.896473 42 H 8.540870 9.365168 8.908160 8.831806 7.650044 31 32 33 34 35 31 H 0.000000 32 H 1.748630 0.000000 33 H 1.749920 1.758228 0.000000 34 H 3.059887 4.278814 3.671917 0.000000 35 H 3.458995 4.299842 3.160353 1.753097 0.000000 36 H 4.225800 4.916348 4.325687 1.752309 1.756834 37 H 4.067984 4.307354 4.852071 3.152932 4.123959 38 H 3.952414 3.478172 4.534343 4.279095 4.886521 39 H 2.903746 3.162869 4.083011 3.332846 4.413108 40 H 9.993057 9.521390 9.379384 8.564226 7.878939 41 H 9.645136 9.327368 9.339331 7.990525 7.656801 42 H 9.654990 9.497404 9.178660 7.748432 7.146333 36 37 38 39 40 36 H 0.000000 37 H 2.989768 0.000000 38 H 4.168078 1.762213 0.000000 39 H 3.919320 1.740817 1.743773 0.000000 40 H 6.863134 7.454790 7.624252 8.891834 0.000000 41 H 6.329213 6.540646 6.925829 8.125707 1.762281 42 H 6.001370 7.010349 7.583547 8.576571 1.774376 41 42 41 H 0.000000 42 H 1.763356 0.000000 Interatomic angles: C1-C2-N3=121.3365 C2-N3-C4=119.4239 N3-C4-C5=121.6632 C2-C1-C6=120.9995 C1-C6-C7=120.3897 C6-C7-Si8=110.4467 C7-Si8-C9=110.5812 C7-Si8-C10=107.1866 C9-Si8-C10=108.267 C7-Si8-C11=112.2547 C9-Si8-C11=107.4382 C10-Si8-C11=111.0679 C6-C7-Si12=116.2785 Si8-C7-Si12=123.4442 C7-Si12-C13=108.4728 C7-Si12-C14=106.4789 C13-Si12-C14=109.4348 C7-Si12-C15=114.959 C13-Si12-C15=109.1294 C14-Si12-C15=108.2495 C2-N3-C16=119.4314 C4-N3-C16=121.1444 C2-C1-H17=118.8536 C6-C1-H17=120.1416 C1-C2-H18=122.0862 N3-C2-H18=116.5765 N3-C4-H19=116.8315 C5-C4-H19=121.5053 C4-C5-H20=118.2947 C6-C7-H21=107.4787 Si8-C7-H21=101.9963 Si12-C7-H21= 92.8784 Si8-C9-H22=108.2103 Si8-C9-H23=112.9624 H22-C9-H23=107.0585 Si8-C9-H24=113.1426 H22-C9-H24=106.8226 H23-C9-H24=108.2951 Si8-C10-H25=109.4647 Si8-C10-H26=111.5519 H25-C10-H26=107.0937 Si8-C10-H27=113.4302 H25-C10-H27=107.273 H26-C10-H27=107.7476 Si8-C11-H28=108.6734 Si8-C11-H29=113.5607 H28-C11-H29=107.1008 Si8-C11-H30=112.1771 H28-C11-H30=106.9361 H29-C11-H30=108.0695 Si12-C13-H31=108.8346 Si12-C13-H32=113.3082 H31-C13-H32=107.031 Si12-C13-H33=112.3001 H31-C13-H33=107.0776 H32-C13-H33=107.9797 Si12-C14-H34=110.6692 Si12-C14-H35=111.4951 H34-C14-H35=107.3424 Si12-C14-H36=112.202 H34-C14-H36=107.2371 H35-C14-H36=107.6608 Si12-C15-H37=111.9187 Si12-C15-H38=114.8971 H37-C15-H38=108.4618 Si12-C15-H39=108.1311 H37-C15-H39=106.2104 H38-C15-H39=106.7443 N3-C16-H40=109.0842 N3-C16-H41=108.8245 H40-C16-H41=109.5719 N3-C16-H42=109.1007 H40-C16-H42=110.5657 H41-C16-H42=109.664 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.705120 0.428356 -1.211087 2 6 0 -3.052431 0.370874 -1.047184 3 7 0 -3.603336 -0.212562 0.038358 4 6 0 -2.805538 -0.743394 0.977706 5 6 0 -1.445286 -0.716271 0.861671 6 6 0 -0.833248 -0.136902 -0.258808 7 6 0 0.648557 -0.002369 -0.415440 8 14 0 1.236905 1.792731 0.130790 9 6 0 -0.165404 3.038514 -0.065983 10 6 0 2.635303 2.293124 -1.020739 11 6 0 1.789112 1.845108 1.927083 12 14 0 1.693005 -1.607456 -0.112320 13 6 0 3.499846 -1.215760 -0.453681 14 6 0 1.082578 -2.885273 -1.355881 15 6 0 1.535846 -2.346317 1.621684 16 6 0 -5.091049 -0.259908 0.171052 17 1 0 -1.311738 0.899854 -2.085435 18 1 0 -3.729965 0.786789 -1.762468 19 1 0 -3.285266 -1.188427 1.822835 20 1 0 -0.862795 -1.143898 1.645112 21 1 0 0.866241 0.003328 -1.486336 22 1 0 0.211579 4.021729 0.210907 23 1 0 -1.013209 2.828325 0.580881 24 1 0 -0.527056 3.116649 -1.087806 25 1 0 2.938456 3.315088 -0.800472 26 1 0 2.322719 2.269751 -2.062993 27 1 0 3.516699 1.668192 -0.925816 28 1 0 2.099280 2.860716 2.166920 29 1 0 2.631722 1.195062 2.141130 30 1 0 0.983758 1.589841 2.611692 31 1 0 4.066918 -2.144944 -0.453831 32 1 0 3.948463 -0.569355 0.295299 33 1 0 3.644968 -0.752982 -1.426775 34 1 0 1.631691 -3.818584 -1.248506 35 1 0 1.221149 -2.543403 -2.379310 36 1 0 0.026903 -3.115252 -1.224653 37 1 0 0.731522 -3.076431 1.680638 38 1 0 1.400271 -1.621340 2.416083 39 1 0 2.454298 -2.887250 1.844033 40 1 0 -5.480315 0.746259 0.139854 41 1 0 -5.341647 -0.714840 1.115352 42 1 0 -5.499038 -0.849494 -0.635796 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5374512 0.3051837 0.2371885 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1417.0718156026 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.67013108 A.U. after 16 cycles Convg = 0.6067D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000176254 -0.007682378 -0.000772095 2 6 0.000060638 0.000185363 0.000838653 3 7 -0.000177497 -0.000197462 -0.000616893 4 6 -0.000032639 0.000038470 0.000734340 5 6 0.000038077 0.000506467 -0.002113169 6 6 -0.001313099 0.007293699 0.002176881 7 6 -0.001615236 -0.009053924 -0.003941935 8 14 0.006389138 -0.003162251 -0.003470065 9 6 -0.000153821 -0.001144617 0.000692670 10 6 -0.000500587 0.000020733 0.000267390 11 6 -0.000410376 -0.000405301 0.000840742 12 14 0.009814011 0.005814015 0.000613783 13 6 -0.001626918 -0.000918169 0.000426877 14 6 -0.002040330 0.001533302 0.001049125 15 6 -0.000304108 -0.002511392 -0.001032539 16 6 0.000080273 0.000056869 0.000143534 17 1 0.000053312 0.000078951 -0.000106865 18 1 0.000013577 -0.000066694 0.000049510 19 1 -0.000021203 0.000026290 0.000000054 20 1 0.000796325 -0.000176737 -0.001543281 21 1 -0.010983970 0.006904511 0.005689841 22 1 0.000276385 -0.000155466 -0.000260025 23 1 -0.000139783 0.000028981 -0.000025488 24 1 -0.000083683 0.000177308 0.000047790 25 1 0.000010544 -0.000012427 -0.000015956 26 1 -0.000155788 0.000052954 -0.000133510 27 1 0.000519474 0.000118292 0.000055225 28 1 0.000553753 0.000276222 -0.000158064 29 1 0.000245125 -0.001412086 -0.000365436 30 1 0.000511416 -0.000504343 0.000396918 31 1 -0.000048735 -0.000048062 -0.000022396 32 1 0.000165410 0.000793963 0.000770557 33 1 0.000174997 -0.000212583 -0.000533342 34 1 0.000089956 0.000730771 -0.000243825 35 1 -0.000191775 -0.000775157 -0.000093044 36 1 0.000238549 0.000022793 0.000000895 37 1 -0.000544668 0.000819122 0.000950594 38 1 -0.000444124 0.002688169 -0.000388864 39 1 0.000595080 0.000268587 0.000171327 40 1 -0.000006421 -0.000014152 -0.000053481 41 1 0.000013728 0.000012590 0.000014911 42 1 -0.000021262 0.000004779 -0.000041345 ------------------------------------------------------------------- Cartesian Forces: Max 0.010983970 RMS 0.002291517 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.002587( 1) 3 N 2 -0.001236( 2) 1 -0.014344( 42) 4 C 3 0.002110( 3) 2 -0.005819( 43) 1 0.001264( 82) 0 5 C 4 0.003688( 4) 3 -0.000342( 44) 2 0.000736( 83) 0 6 C 1 -0.002712( 5) 2 -0.016106( 45) 3 0.001032( 84) 0 7 C 6 -0.001294( 6) 1 0.010798( 46) 2 0.000999( 85) 0 8 Si 7 -0.006239( 7) 6 0.013707( 47) 1 0.030255( 86) 0 9 C 8 -0.000193( 8) 7 -0.002982( 48) 6 -0.000747( 87) 0 10 C 8 -0.000079( 9) 7 0.000638( 49) 6 -0.000527( 88) 0 11 C 8 -0.000363( 10) 7 -0.011338( 50) 6 0.000972( 89) 0 12 Si 7 -0.002508( 11) 6 -0.005628( 51) 1 -0.036176( 90) 0 13 C 12 -0.000494( 12) 7 -0.002762( 52) 6 -0.002222( 91) 0 14 C 12 -0.000648( 13) 7 -0.006104( 53) 6 0.000948( 92) 0 15 C 12 -0.000618( 14) 7 -0.007483( 54) 6 -0.005367( 93) 0 16 C 3 0.000061( 15) 2 0.000065( 55) 1 -0.000159( 94) 0 17 H 1 0.000005( 16) 2 0.000241( 56) 3 0.000140( 95) 0 18 H 2 0.000014( 17) 1 0.000100( 57) 6 0.000114( 96) 0 19 H 4 -0.000017( 18) 3 -0.000024( 58) 2 -0.000048( 97) 0 20 H 5 0.001387( 19) 4 0.002101( 59) 3 0.000329( 98) 0 21 H 7 0.004099( 20) 6 -0.014012( 60) 1 0.023127( 99) 0 22 H 9 -0.000099( 21) 8 -0.000799( 61) 7 -0.000173( 100) 0 23 H 9 -0.000090( 22) 8 0.000228( 62) 7 -0.000042( 101) 0 24 H 9 0.000015( 23) 8 0.000358( 63) 7 -0.000189( 102) 0 25 H 10 -0.000009( 24) 8 0.000024( 64) 7 0.000034( 103) 0 26 H 10 0.000085( 25) 8 0.000363( 65) 7 0.000153( 104) 0 27 H 10 0.000141( 26) 8 -0.000896( 66) 7 -0.000518( 105) 0 28 H 11 0.000181( 27) 8 0.001255( 67) 7 -0.000105( 106) 0 29 H 11 0.000983( 28) 8 -0.001818( 68) 7 -0.001241( 107) 0 30 H 11 0.000574( 29) 8 -0.000218( 69) 7 0.001098( 108) 0 31 H 13 0.000023( 30) 12 0.000034( 70) 7 0.000129( 109) 0 32 H 13 0.000474( 31) 12 -0.001959( 71) 7 -0.000642( 110) 0 33 H 13 -0.000019( 32) 12 0.001074( 72) 7 -0.000560( 111) 0 34 H 14 -0.000346( 33) 12 -0.001409( 73) 7 -0.000215( 112) 0 35 H 14 0.000342( 34) 12 0.001363( 74) 7 0.000573( 113) 0 36 H 14 0.000018( 35) 12 -0.000213( 75) 7 -0.000410( 114) 0 37 H 15 0.000107( 36) 12 -0.000644( 76) 7 -0.002531( 115) 0 38 H 15 0.002312( 37) 12 -0.002766( 77) 7 -0.001182( 116) 0 39 H 15 0.000090( 38) 12 0.001328( 78) 7 0.000346( 117) 0 40 H 16 -0.000025( 39) 3 -0.000097( 79) 2 0.000028( 118) 0 41 H 16 0.000019( 40) 3 0.000018( 80) 2 0.000023( 119) 0 42 H 16 -0.000008( 41) 3 -0.000082( 81) 2 -0.000043( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.036175696 RMS 0.005930116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 130 on scan point 11 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00130 0.00243 0.00315 0.00419 0.00721 Eigenvalues --- 0.00858 0.01071 0.02096 0.03591 0.04088 Eigenvalues --- 0.05137 0.07050 0.07663 0.07729 0.07832 Eigenvalues --- 0.07987 0.08071 0.08188 0.08273 0.08352 Eigenvalues --- 0.08436 0.08898 0.09197 0.09279 0.09682 Eigenvalues --- 0.10230 0.10654 0.13096 0.13287 0.16008 Eigenvalues --- 0.16947 0.17713 0.17819 0.18319 0.18685 Eigenvalues --- 0.18778 0.19353 0.19626 0.19903 0.20091 Eigenvalues --- 0.20558 0.21041 0.21399 0.21804 0.22291 Eigenvalues --- 0.23109 0.24349 0.26521 0.28295 0.28537 Eigenvalues --- 0.29946 0.30123 0.30279 0.30701 0.31121 Eigenvalues --- 0.31524 0.31658 0.31736 0.32337 0.32490 Eigenvalues --- 0.32671 0.33106 0.33214 0.33667 0.33788 Eigenvalues --- 0.33889 0.34123 0.34245 0.34906 0.35099 Eigenvalues --- 0.35140 0.35951 0.36230 0.36404 0.37623 Eigenvalues --- 0.38121 0.38337 0.38366 0.38404 0.38416 Eigenvalues --- 0.38454 0.38502 0.38528 0.38584 0.38611 Eigenvalues --- 0.38649 0.38759 0.38982 0.39200 0.39289 Eigenvalues --- 0.39472 0.39566 0.39875 0.40254 0.40643 Eigenvalues --- 0.40810 0.41166 0.41248 0.41316 0.41614 Eigenvalues --- 0.42651 0.43786 0.44863 0.46572 0.47270 Eigenvalues --- 0.49206 0.50078 0.51843 0.54267 0.56256 Eigenvalues --- 0.58956 0.61762 0.68446 0.76389 0.84003 Eigenvalues --- 0.99233 2.12089 3.47147 24.155801000.00000 RFO step: Lambda=-9.31246478D-03. Linear search not attempted -- first point. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.158 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.56712 -0.00259 0.00000 0.00024 0.00024 2.56736 r2 2.55099 -0.00124 0.00000 0.00007 0.00007 2.55105 r3 2.53578 0.00211 0.00000 0.00030 0.00030 2.53609 r4 2.58035 0.00369 0.00000 -0.00001 -0.00001 2.58034 r5 2.66345 -0.00271 0.00000 -0.00047 -0.00047 2.66298 r6 2.82726 -0.00129 0.00000 -0.00027 -0.00027 2.82699 r7 3.71604 -0.00624 0.00000 -0.00196 -0.00196 3.71409 r8 3.56411 -0.00019 0.00000 -0.00022 -0.00022 3.56389 r9 3.55144 -0.00008 0.00000 -0.00011 -0.00011 3.55133 r10 3.55266 -0.00036 0.00000 -0.00051 -0.00051 3.55215 r11 3.66386 -0.00251 0.00000 -0.00085 -0.00085 3.66301 r12 3.55280 -0.00049 0.00000 -0.00025 -0.00025 3.55255 r13 3.56146 -0.00065 0.00000 0.00000 0.00000 3.56146 r14 3.57422 -0.00062 0.00000 -0.00059 -0.00059 3.57364 r15 2.82395 0.00006 0.00000 0.00009 0.00009 2.82403 r16 2.01904 0.00000 0.00000 0.00035 0.00035 2.01939 r17 2.02092 0.00001 0.00000 0.00001 0.00001 2.02093 r18 2.01983 -0.00002 0.00000 0.00000 0.00000 2.01983 r19 2.01408 0.00139 0.00000 0.00040 0.00040 2.01448 r20 2.06511 0.00410 0.00000 0.00045 0.00045 2.06556 r21 2.05754 -0.00010 0.00000 -0.00007 -0.00007 2.05747 r22 2.05397 -0.00009 0.00000 0.00017 0.00017 2.05414 r23 2.05366 0.00001 0.00000 0.00010 0.00010 2.05376 r24 2.05696 -0.00001 0.00000 0.00003 0.00003 2.05699 r25 2.05672 0.00009 0.00000 -0.00003 -0.00003 2.05669 r26 2.04964 0.00014 0.00000 0.00003 0.00003 2.04967 r27 2.05728 0.00018 0.00000 0.00005 0.00005 2.05733 r28 2.05135 0.00098 0.00000 0.00005 0.00005 2.05139 r29 2.05489 0.00057 0.00000 0.00013 0.00013 2.05503 r30 2.05707 0.00002 0.00000 -0.00003 -0.00003 2.05704 r31 2.05283 0.00047 0.00000 0.00019 0.00019 2.05302 r32 2.05462 -0.00002 0.00000 -0.00002 -0.00002 2.05460 r33 2.05635 -0.00035 0.00000 -0.00005 -0.00005 2.05630 r34 2.05580 0.00034 0.00000 0.00004 0.00004 2.05583 r35 2.05673 0.00002 0.00000 0.00008 0.00008 2.05681 r36 2.05579 0.00011 0.00000 0.00011 0.00011 2.05590 r37 2.04845 0.00231 0.00000 -0.00074 -0.00074 2.04771 r38 2.05764 0.00009 0.00000 0.00061 0.00061 2.05825 r39 2.03957 -0.00002 0.00000 0.00001 0.00001 2.03958 r40 2.03658 0.00002 0.00000 0.00001 0.00001 2.03660 r41 2.03974 -0.00001 0.00000 -0.00003 -0.00003 2.03971 a1 2.11772 -0.01434 0.00000 -0.00016 -0.00016 2.11756 a2 2.08434 -0.00582 0.00000 0.00047 0.00047 2.08481 a3 2.12342 -0.00034 0.00000 -0.00018 -0.00018 2.12324 a4 2.11184 -0.01611 0.00000 -0.00077 -0.00077 2.11107 a5 2.10120 0.01080 0.00000 0.00118 0.00118 2.10238 a6 1.92766 0.01371 0.00000 -0.00333 -0.00333 1.92433 a7 1.93001 -0.00298 0.00000 -0.00475 -0.00475 1.92525 a8 1.87076 0.00064 0.00000 0.00080 0.00080 1.87156 a9 1.95921 -0.01134 0.00000 0.00157 0.00157 1.96078 a10 2.02944 -0.00563 0.00000 -0.00338 -0.00338 2.02606 a11 1.89321 -0.00276 0.00000 -0.00077 -0.00077 1.89243 a12 1.85841 -0.00610 0.00000 -0.00217 -0.00217 1.85623 a13 2.00641 -0.00748 0.00000 0.00125 0.00125 2.00767 a14 2.08447 0.00006 0.00000 -0.00012 -0.00012 2.08435 a15 2.07439 0.00024 0.00000 0.00082 0.00082 2.07521 a16 2.13081 0.00010 0.00000 0.00022 0.00022 2.13102 a17 2.03909 -0.00002 0.00000 -0.00012 -0.00012 2.03897 a18 2.06463 0.00210 0.00000 0.00113 0.00113 2.06576 a19 1.87586 -0.01401 0.00000 -0.00265 -0.00265 1.87320 a20 1.88863 -0.00080 0.00000 0.00139 0.00139 1.89001 a21 1.97157 0.00023 0.00000 -0.00164 -0.00164 1.96993 a22 1.97471 0.00036 0.00000 0.00004 0.00004 1.97475 a23 1.91052 0.00002 0.00000 -0.00008 -0.00008 1.91044 a24 1.94695 0.00036 0.00000 0.00066 0.00066 1.94761 a25 1.97973 -0.00090 0.00000 -0.00071 -0.00071 1.97902 a26 1.89671 0.00126 0.00000 0.00046 0.00046 1.89717 a27 1.98201 -0.00182 0.00000 -0.00047 -0.00047 1.98154 a28 1.95786 -0.00022 0.00000 -0.00047 -0.00047 1.95739 a29 1.89952 0.00003 0.00000 0.00107 0.00107 1.90059 a30 1.97760 -0.00196 0.00000 -0.00116 -0.00116 1.97644 a31 1.96001 0.00107 0.00000 -0.00009 -0.00009 1.95991 a32 1.93154 -0.00141 0.00000 0.00049 0.00049 1.93204 a33 1.94596 0.00136 0.00000 -0.00007 -0.00007 1.94588 a34 1.95829 -0.00021 0.00000 -0.00040 -0.00040 1.95789 a35 1.95335 -0.00064 0.00000 -0.00081 -0.00081 1.95254 a36 2.00533 -0.00277 0.00000 -0.00082 -0.00082 2.00451 a37 1.88724 0.00133 0.00000 0.00127 0.00127 1.88851 a38 1.90388 -0.00010 0.00000 0.00003 0.00003 1.90391 a39 1.89935 0.00002 0.00000 0.00003 0.00003 1.89938 a40 1.90417 -0.00008 0.00000 -0.00009 -0.00009 1.90407 d1 0.00367 0.00126 0.00000 -0.00032 -0.00032 0.00335 d2 -0.00658 0.00074 0.00000 0.00106 0.00106 -0.00552 d3 0.01496 0.00103 0.00000 -0.00082 -0.00082 0.01414 d4 3.19869 0.00100 0.00000 0.00133 0.00133 3.20002 d6 5.83063 -0.00075 0.00000 -0.00902 -0.00902 5.82161 d7 3.77439 -0.00053 0.00000 -0.00856 -0.00856 3.76583 d8 1.64130 0.00097 0.00000 -0.00966 -0.00966 1.63164 d10 3.08998 -0.00222 0.00000 0.00178 0.00178 3.09176 d11 1.03593 0.00095 0.00000 0.00262 0.00262 1.03856 d12 5.22716 -0.00537 0.00000 0.00489 0.00489 5.23205 d13 3.14861 -0.00016 0.00000 -0.00089 -0.00089 3.14772 d14 3.14192 0.00014 0.00000 -0.00034 -0.00034 3.14158 d15 3.15048 0.00011 0.00000 -0.00061 -0.00061 3.14987 d16 3.13410 -0.00005 0.00000 0.00086 0.00086 3.13496 d17 3.12950 0.00033 0.00000 0.00091 0.00091 3.13041 d18 5.71366 0.02313 0.00000 0.02986 0.02986 5.74352 d19 3.17753 -0.00017 0.00000 0.00562 0.00562 3.18315 d20 1.11202 -0.00004 0.00000 0.00581 0.00581 1.11784 d21 5.23982 -0.00019 0.00000 0.00722 0.00722 5.24704 d22 3.06551 0.00003 0.00000 -0.00408 -0.00408 3.06143 d23 1.00001 0.00015 0.00000 -0.00450 -0.00450 0.99551 d24 5.15574 -0.00052 0.00000 -0.00468 -0.00468 5.15106 d25 3.14332 -0.00011 0.00000 0.00246 0.00246 3.14578 d26 1.06501 -0.00124 0.00000 0.00234 0.00234 1.06736 d27 5.20320 0.00110 0.00000 0.00239 0.00239 5.20559 d28 3.31008 0.00013 0.00000 0.00118 0.00118 3.31126 d29 1.23416 -0.00064 0.00000 0.00102 0.00102 1.23518 d30 5.37613 -0.00056 0.00000 0.00196 0.00196 5.37810 d31 3.13579 -0.00021 0.00000 -0.00038 -0.00038 3.13541 d32 1.05179 0.00057 0.00000 -0.00060 -0.00060 1.05119 d33 5.22562 -0.00041 0.00000 -0.00036 -0.00036 5.22526 d34 1.58064 -0.00253 0.00000 -0.01206 -0.01206 1.56857 d35 -0.58826 -0.00118 0.00000 -0.01066 -0.01066 -0.59892 d36 3.61640 0.00035 0.00000 -0.01190 -0.01190 3.60451 d37 -1.00731 0.00003 0.00000 -0.00600 -0.00600 -1.01331 d38 3.19018 0.00002 0.00000 -0.00622 -0.00622 3.18396 d39 1.10237 -0.00004 0.00000 -0.00596 -0.00596 1.09641 d5 7.64198 0.03026 0.00000 0.02332 0.02332 7.66530 d9 3.92699 -0.03618 0.00000 0.00000 0.00000 3.92699 Item Value Threshold Converged? Maximum Force 0.030255 0.002500 NO RMS Force 0.004946 0.001667 NO Maximum Displacement 0.029863 0.010000 NO RMS Displacement 0.004583 0.006667 YES Predicted change in Energy=-1.367891D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.358590( 1) 3 3 N 2 1.349959( 2) 1 121.327( 42) 4 4 C 3 1.342039( 3) 2 119.451( 43) 1 0.192( 82) 0 5 5 C 4 1.365456( 4) 3 121.653( 44) 2 -0.316( 83) 0 6 6 C 1 1.409190( 5) 2 120.955( 45) 3 0.810( 84) 0 7 7 C 6 1.495978( 6) 1 120.458( 46) 2 183.348( 85) 0 8 8 Si 7 1.965410( 7) 6 110.256( 47) 1 439.189( 86) 0 9 9 C 8 1.885930( 8) 7 110.309( 48) 6 333.554( 87) 0 10 10 C 8 1.879284( 9) 7 107.232( 49) 6 215.766( 88) 0 11 11 C 8 1.879715( 10) 7 112.344( 50) 6 93.486( 89) 0 12 12 Si 7 1.938380( 11) 6 116.085( 51) 1 225.000( 90) 0 13 13 C 12 1.879930( 12) 7 108.428( 52) 6 177.145( 91) 0 14 14 C 12 1.884643( 13) 7 106.354( 53) 6 59.505( 92) 0 15 15 C 12 1.891088( 14) 7 115.031( 54) 6 299.774( 93) 0 16 16 C 3 1.494415( 15) 2 119.424( 55) 1 180.351( 94) 0 17 17 H 1 1.068616( 16) 2 118.901( 56) 3 179.999( 95) 0 18 18 H 2 1.069428( 17) 1 122.099( 57) 6 180.474( 96) 0 19 19 H 4 1.068848( 18) 3 116.824( 58) 2 179.620( 97) 0 20 20 H 5 1.066018( 19) 4 118.359( 59) 3 179.359( 98) 0 21 21 H 7 1.093049( 20) 6 107.327( 60) 1 329.079( 99) 0 22 22 H 9 1.088768( 21) 8 108.290( 61) 7 182.381(100) 0 23 23 H 9 1.087005( 22) 8 112.868( 62) 7 64.047(101) 0 24 24 H 9 1.086803( 23) 8 113.145( 63) 7 300.633(102) 0 25 25 H 10 1.088512( 24) 8 109.460( 64) 7 175.407(103) 0 26 26 H 10 1.088351( 25) 8 111.590( 65) 7 57.038(104) 0 27 27 H 10 1.084638( 26) 8 113.389( 66) 7 295.134(105) 0 28 28 H 11 1.088691( 27) 8 108.700( 67) 7 180.240(106) 0 29 29 H 11 1.085551( 28) 8 113.534( 68) 7 61.155(107) 0 30 30 H 11 1.087474( 29) 8 112.150( 69) 7 298.258(108) 0 31 31 H 13 1.088540( 30) 12 108.896( 70) 7 189.721(109) 0 32 32 H 13 1.086412( 31) 12 113.242( 71) 7 70.770(110) 0 33 33 H 13 1.087250( 32) 12 112.295( 72) 7 308.142(111) 0 34 34 H 14 1.088145( 33) 12 110.697( 73) 7 179.646(112) 0 35 35 H 14 1.087900( 34) 12 111.491( 74) 7 60.229(113) 0 36 36 H 14 1.088418( 35) 12 112.179( 75) 7 299.385(114) 0 37 37 H 15 1.087934( 36) 12 111.872( 76) 7 89.873(115) 0 38 38 H 15 1.083603( 37) 12 114.850( 77) 7 -34.316(116) 0 39 39 H 15 1.089177( 38) 12 108.204( 78) 7 206.523(117) 0 40 40 H 16 1.079300( 39) 3 109.086( 79) 2 -58.059(118) 0 41 41 H 16 1.077720( 40) 3 108.826( 80) 2 182.427(119) 0 42 42 H 16 1.079367( 41) 3 109.095( 81) 2 62.819(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.358590 3 7 0 1.153149 0.000000 2.060470 4 6 0 2.324393 0.003911 1.405304 5 6 0 2.382325 0.001497 0.041080 6 6 0 1.208358 -0.017089 -0.724843 7 6 0 1.197563 0.058377 -2.218877 8 14 0 0.927114 1.914920 -2.804491 9 6 0 -0.010669 2.886540 -1.487961 10 6 0 -0.124864 1.860145 -4.360785 11 6 0 2.550561 2.809011 -3.118099 12 14 0 2.366860 -1.180749 -3.143336 13 6 0 2.119442 -0.963056 -4.994155 14 6 0 1.815987 -2.909929 -2.635049 15 6 0 4.204695 -1.002998 -2.734700 16 6 0 1.103538 -0.007972 3.554040 17 1 0 -0.935530 -0.000012 -0.516454 18 1 0 -0.905934 0.005312 1.926860 19 1 0 3.210969 0.010074 2.002281 20 1 0 3.340930 0.015326 -0.425054 21 1 0 0.277282 -0.421034 -2.562397 22 1 0 -0.179267 3.894785 -1.862703 23 1 0 0.543541 2.980777 -0.557612 24 1 0 -0.987417 2.466915 -1.262088 25 1 0 -0.365683 2.875153 -4.671629 26 1 0 -1.068462 1.345919 -4.188437 27 1 0 0.367958 1.375738 -5.196798 28 1 0 2.332601 3.827900 -3.433707 29 1 0 3.151849 2.354492 -3.899307 30 1 0 3.160136 2.879110 -2.220266 31 1 0 2.637515 -1.765744 -5.515892 32 1 0 2.519689 -0.026798 -5.372987 33 1 0 1.071953 -1.020292 -5.279819 34 1 0 2.426806 -3.667019 -3.122670 35 1 0 0.781814 -3.097406 -2.915878 36 1 0 1.900849 -3.069277 -1.561708 37 1 0 4.494139 -1.624922 -1.890287 38 1 0 4.532198 0.011726 -2.541642 39 1 0 4.779167 -1.361982 -3.587588 40 1 0 0.549749 0.854041 3.893361 41 1 0 2.110437 0.036440 3.935699 42 1 0 0.629044 -0.918581 3.886726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358590 0.000000 3 N 2.361205 1.349959 0.000000 4 C 2.716192 2.324866 1.342039 0.000000 5 C 2.382680 2.722372 2.364067 1.365456 0.000000 6 C 1.409190 2.408550 2.785913 2.404891 1.401849 7 C 2.522098 3.773040 4.279976 3.795709 2.552313 8 Si 3.520175 4.675222 5.233150 4.829775 3.725064 9 C 3.247500 4.054020 4.719952 4.704577 4.048192 10 C 4.742592 6.015561 6.806319 6.533931 5.396016 11 C 4.911054 5.868275 6.054823 5.327374 4.229758 12 Si 4.108133 5.221449 5.472373 4.700570 3.396830 13 C 5.510090 6.765861 7.185328 6.475346 5.133523 14 C 4.325387 5.264470 5.563716 5.007334 3.994847 15 C 5.115080 5.953191 5.771620 4.657149 3.469149 16 C 3.721433 2.457206 1.494415 2.471375 3.738486 17 H 1.068616 2.095473 3.317095 3.784213 3.364373 18 H 2.129209 1.069428 2.063420 3.272160 3.790624 19 H 3.784118 3.274868 2.058667 1.068848 2.129092 20 H 3.367895 3.787272 3.311261 2.093726 1.066018 21 H 2.611519 3.953263 4.723909 4.484851 3.374585 22 H 4.321012 5.057491 5.686472 5.664546 5.034266 23 H 3.080812 3.585010 4.013852 3.985750 3.551854 24 H 2.941688 3.732106 4.659086 4.914209 4.373979 25 H 5.497668 6.690573 7.476264 7.239452 6.165961 26 H 4.527263 5.807117 6.767266 6.678502 5.621762 27 H 5.388391 6.708290 7.428130 7.021204 5.777679 28 H 5.646609 6.562009 6.799258 6.167576 5.168943 29 H 5.539168 6.566830 6.712479 5.860786 4.653536 30 H 4.817190 5.575298 5.535519 4.702127 3.741568 31 H 6.363914 7.571845 7.919751 7.150712 5.836797 32 H 5.934521 7.187745 7.558071 6.781174 5.415883 33 H 5.483299 6.801364 7.411305 6.878115 5.574324 34 H 5.393281 6.278384 6.475660 5.829989 4.844513 35 H 4.325217 5.336312 5.873317 5.538080 4.572574 36 H 3.933526 4.643472 4.806214 4.292673 3.497200 37 H 5.139148 5.778655 5.423197 4.268702 3.291683 38 H 5.196239 5.979362 5.709426 4.522483 3.360433 39 H 6.129129 7.011427 6.848618 5.728923 4.557539 40 H 4.023664 2.730692 2.110206 3.172146 4.350315 41 H 4.465983 3.331181 2.105757 2.539633 3.904255 42 H 4.043034 2.762419 2.110376 3.143668 4.325451 6 7 8 9 10 6 C 0.000000 7 C 1.495978 0.000000 8 Si 2.852489 1.965410 0.000000 9 C 3.240283 3.161102 1.885930 0.000000 10 C 4.303669 3.095634 1.879284 3.052809 0.000000 11 C 3.939039 3.194557 1.879715 3.036981 3.098793 12 Si 2.923242 1.938380 3.430868 4.993571 4.115569 13 C 4.466761 3.097637 3.807757 5.625846 3.661766 14 C 3.519463 3.060472 4.908968 6.184782 5.431268 15 C 3.740264 3.230392 4.388810 5.869596 5.439377 16 C 4.280176 5.774064 6.645266 5.919580 8.224554 17 H 2.154059 2.729787 3.517317 3.182982 4.346981 18 H 3.391498 4.649156 5.421471 4.556751 6.601890 19 H 3.383547 4.676998 5.652388 5.552909 7.418838 20 H 2.153784 2.795296 3.885446 4.539477 5.559233 21 H 2.099209 1.093049 2.436713 3.489609 2.932524 22 H 4.303834 4.091521 2.455791 1.088768 3.222288 23 H 3.075248 3.424612 2.516277 1.087005 4.020785 24 H 3.358621 3.389784 2.519749 1.086803 3.273239 25 H 5.140019 4.048945 2.465680 3.203421 1.088512 26 H 4.363277 3.266772 2.494271 3.284053 1.088351 27 H 4.758636 3.360312 2.515254 4.022604 1.084638 28 H 4.835888 4.119882 2.455769 3.187946 3.281870 29 H 4.413477 3.451843 2.518192 4.012378 3.345772 30 H 3.799171 3.436311 2.501474 3.254278 4.051091 31 H 5.296644 4.033756 4.881030 6.699317 4.702349 32 H 4.829589 3.421065 3.592177 5.475735 3.402759 33 H 4.666137 3.247872 3.842355 5.550999 3.251756 34 H 4.533892 4.025725 5.788640 7.180716 6.212366 35 H 3.804067 3.258470 5.015668 6.202788 5.242817 36 H 3.239713 3.272416 5.228278 6.255485 6.019764 37 H 3.839238 3.716030 5.107829 6.388149 6.291601 38 H 3.788074 3.350544 4.085079 5.478361 5.330494 39 H 4.770192 4.088849 5.117582 6.738019 5.918569 40 H 4.745571 6.197758 6.791841 5.779598 8.342558 41 H 4.747343 6.221948 7.096415 6.483691 8.783742 42 H 4.734433 6.209351 7.272548 6.616301 8.735624 11 12 13 14 15 11 C 0.000000 12 Si 3.994067 0.000000 13 C 4.234848 1.879930 0.000000 14 C 5.786122 1.884643 3.073724 0.000000 15 C 4.173077 1.891088 3.074900 3.058143 0.000000 16 C 7.385574 6.915652 8.661171 6.872682 7.082055 17 H 5.178030 4.381829 5.505461 4.530662 5.687574 18 H 6.727533 6.150188 7.615187 6.059578 6.990376 19 H 5.872689 5.348641 7.147624 5.654840 4.944977 20 H 3.960032 3.125455 4.829694 3.970723 2.667872 21 H 3.988708 2.298041 3.098513 2.927027 3.974033 22 H 3.194822 5.820983 6.220022 7.133140 6.630821 23 H 3.257872 5.227692 6.141677 6.374581 5.832172 24 H 4.009874 5.300540 5.945216 6.217278 6.416144 25 H 3.304892 5.123750 4.583854 6.509571 6.299215 26 H 4.047664 4.390641 4.017869 5.370782 5.952894 27 H 3.337517 3.840305 2.928945 5.198681 5.142068 28 H 1.088691 5.017176 5.043183 6.804637 5.227899 29 H 1.085551 3.699410 3.642895 5.576468 3.706418 30 H 1.087474 4.238373 4.851778 5.957496 4.052964 31 H 5.165788 2.458555 1.088540 3.206762 3.282204 32 H 3.623160 2.515215 1.086412 4.037815 3.279142 33 H 4.639276 2.503415 1.087250 3.334535 4.036335 34 H 6.477214 2.487078 3.302778 1.088145 3.226207 35 H 6.168883 2.497535 3.265568 1.087900 4.016899 36 H 6.115452 2.507041 4.033069 1.088418 3.309550 37 H 4.994475 2.508533 3.963742 3.062419 1.087934 38 H 3.476204 2.544154 3.575809 3.990312 1.083603 39 H 4.752294 2.459559 3.035080 3.476191 1.089177 40 H 7.548890 7.547011 9.206178 7.641398 7.793486 41 H 7.591899 7.187493 8.985620 7.207116 7.068280 42 H 8.164235 7.246413 9.005182 6.921549 7.525668 16 17 18 19 20 16 C 0.000000 17 H 4.552668 0.000000 18 H 2.585705 2.443499 0.000000 19 H 2.617164 4.851554 4.117596 0.000000 20 H 4.565046 4.277463 4.854632 2.430817 0.000000 21 H 6.185800 2.415378 4.662102 5.443221 3.760928 22 H 6.798397 4.189721 5.478761 6.443817 5.432202 23 H 5.113893 3.327829 4.138474 4.742710 4.078830 24 H 5.804502 2.577672 4.029332 5.858209 5.044353 25 H 8.839268 5.084956 7.215810 8.095813 6.320680 26 H 8.154542 3.913139 6.262627 7.643494 5.947795 27 H 8.890045 5.049493 7.365281 7.859675 5.784360 28 H 8.065552 5.817556 7.337300 6.700544 4.960286 29 H 8.082648 5.804657 7.478534 6.350475 4.192599 30 H 6.775503 5.288364 6.479992 5.105277 3.384780 31 H 9.365176 6.393656 8.431324 7.746309 5.439085 32 H 9.038676 5.960299 8.063727 7.407686 5.015801 33 H 8.891730 5.268833 7.543217 7.659375 5.457976 34 H 7.727750 5.616458 7.077494 6.356182 4.655365 35 H 7.176904 4.277891 5.993952 6.304404 4.737339 36 H 6.014830 4.307898 5.431504 4.888848 3.588954 37 H 6.614484 5.831728 6.810951 4.412689 2.483388 38 H 6.993814 5.830743 7.038525 4.732113 2.428802 39 H 8.145333 6.629071 8.037351 5.965603 3.737263 40 H 1.079300 4.730955 2.589688 3.372025 5.209879 41 H 1.077720 5.394526 3.624210 2.224853 4.531084 42 H 1.079367 4.762316 2.655336 3.328643 5.178605 21 22 23 24 25 21 H 0.000000 22 H 4.395942 0.000000 23 H 3.957572 1.749607 0.000000 24 H 3.410355 1.747185 1.761866 0.000000 25 H 3.965742 2.994073 4.214616 3.489725 0.000000 26 H 2.752664 3.563204 4.295836 3.134760 1.750979 27 H 3.190091 4.214409 4.912130 4.302284 1.749936 28 H 4.799683 2.963446 3.491458 4.194130 3.117839 29 H 4.213550 4.197213 4.285141 4.909285 3.638764 30 H 4.395322 3.508712 3.101826 4.276705 4.294252 31 H 4.012740 7.302168 7.176262 7.010734 5.591950 32 H 3.617075 5.914836 6.011532 5.951293 4.151939 33 H 2.893958 6.115572 6.211845 5.704716 4.196568 34 H 3.933291 8.096914 7.370170 7.262495 7.279923 35 H 2.746356 7.136077 6.523994 6.068515 6.330155 36 H 3.263517 7.274314 6.281215 6.251503 7.081316 37 H 4.436548 7.232472 6.212545 6.869150 7.183621 38 H 4.276917 6.143046 5.353599 6.175060 6.060140 39 H 4.712045 7.429328 6.780918 7.302185 6.752625 40 H 6.586112 6.550562 4.932971 5.616306 8.847710 41 H 6.767200 7.331510 5.595903 6.520805 9.395508 42 H 6.477844 7.541736 5.913074 6.370621 9.414209 26 27 28 29 30 26 H 0.000000 27 H 1.755272 0.000000 28 H 4.277508 3.602973 0.000000 29 H 4.348774 3.223584 1.748966 0.000000 30 H 4.909726 4.349268 1.748558 1.759111 0.000000 31 H 5.017853 3.888653 5.976397 4.455809 5.719175 32 H 4.020241 2.574510 4.319086 2.870871 4.335220 33 H 3.372158 2.498693 5.338757 4.197731 5.378356 34 H 6.203411 5.828402 7.501962 6.114528 6.648603 35 H 4.978560 5.038143 7.115683 6.025561 6.469856 36 H 5.933841 5.943215 7.159738 6.037106 6.115784 37 H 6.711923 6.079667 6.065283 4.655496 4.709008 38 H 5.988271 5.123600 4.494128 3.039271 3.194954 39 H 6.472134 5.435388 5.739708 4.069093 4.741065 40 H 8.256877 9.106932 8.106068 8.351524 6.949206 41 H 8.821662 9.393213 8.290517 8.236821 6.861381 42 H 8.556736 9.372431 8.889315 8.814752 7.623925 31 32 33 34 35 31 H 0.000000 32 H 1.748782 0.000000 33 H 1.749975 1.758309 0.000000 34 H 3.063781 4.280627 3.673429 0.000000 35 H 3.460783 4.299561 3.160190 1.753060 0.000000 36 H 4.228173 4.915841 4.325478 1.752292 1.756931 37 H 4.075769 4.310644 4.854468 3.156389 4.123275 38 H 3.949100 3.473930 4.531663 4.278251 4.885912 39 H 2.909992 3.174210 4.089478 3.326101 4.409277 40 H 9.987797 9.514292 9.377263 8.555000 7.876137 41 H 9.636299 9.317893 9.333858 7.977235 7.650513 42 H 9.651987 9.492739 9.177802 7.740638 7.144651 36 37 38 39 40 36 H 0.000000 37 H 2.986516 0.000000 38 H 4.168555 1.761911 0.000000 39 H 3.912002 1.741037 1.744154 0.000000 40 H 6.853881 7.426578 7.614372 8.874872 0.000000 41 H 6.317507 6.510321 6.915309 8.104170 1.762388 42 H 5.994031 6.986541 7.577862 8.560695 1.774407 41 42 41 H 0.000000 42 H 1.763232 0.000000 Interatomic angles: C1-C2-N3=121.3274 C2-N3-C4=119.4509 N3-C4-C5=121.6527 C2-C1-C6=120.9552 C1-C6-C7=120.4576 C6-C7-Si8=110.2562 C7-Si8-C9=110.3088 C7-Si8-C10=107.2322 C9-Si8-C10=108.3468 C7-Si8-C11=112.3443 C9-Si8-C11=107.51 C10-Si8-C11=111.0486 C6-C7-Si12=116.0849 Si8-C7-Si12=123.0078 C7-Si12-C13=108.4285 C7-Si12-C14=106.3544 C13-Si12-C14=109.4692 C7-Si12-C15=115.0307 C13-Si12-C15=109.2541 C14-Si12-C15=108.1814 C2-N3-C16=119.4245 C4-N3-C16=121.1245 C2-C1-H17=118.9007 C6-C1-H17=120.1391 C1-C2-H18=122.0986 N3-C2-H18=116.5732 N3-C4-H19=116.8245 C5-C4-H19=121.5228 C4-C5-H20=118.3594 C6-C7-H21=107.3266 Si8-C7-H21=101.8183 Si12-C7-H21= 94.4519 Si8-C9-H22=108.2897 Si8-C9-H23=112.8684 H22-C9-H23=107.0529 Si8-C9-H24=113.1451 H22-C9-H24=106.8529 H23-C9-H24=108.2892 Si8-C10-H25=109.4602 Si8-C10-H26=111.5896 H25-C10-H26=107.0968 Si8-C10-H27=113.3894 H25-C10-H27=107.2692 H26-C10-H27=107.7568 Si8-C11-H28=108.7 Si8-C11-H29=113.5341 H28-C11-H29=107.1051 Si8-C11-H30=112.1504 H28-C11-H30=106.9321 H29-C11-H30=108.0984 Si12-C13-H31=108.8959 Si12-C13-H32=113.2415 H31-C13-H32=107.0383 Si12-C13-H33=112.2948 H31-C13-H33=107.0843 H32-C13-H33=107.9802 Si12-C14-H34=110.6975 Si12-C14-H35=111.491 H34-C14-H35=107.3399 Si12-C14-H36=112.179 H34-C14-H36=107.2346 H35-C14-H36=107.665 Si12-C15-H37=111.8725 Si12-C15-H38=114.8499 H37-C15-H38=108.459 Si12-C15-H39=108.2038 H37-C15-H39=106.203 H38-C15-H39=106.7827 N3-C16-H40=109.0859 N3-C16-H41=108.8263 H40-C16-H41=109.5806 N3-C16-H42=109.0954 H40-C16-H42=110.5694 H41-C16-H42=109.6534 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.707627 0.415280 -1.227017 2 6 0 -3.054126 0.358025 -1.055467 3 7 0 -3.598439 -0.212044 0.040496 4 6 0 -2.795321 -0.729953 0.982749 5 6 0 -1.435689 -0.701745 0.859959 6 6 0 -0.831052 -0.135619 -0.271012 7 6 0 0.649958 -0.001009 -0.433621 8 14 0 1.236402 1.788547 0.128881 9 6 0 -0.169736 3.029917 -0.067356 10 6 0 2.639575 2.298873 -1.012339 11 6 0 1.780255 1.829740 1.927729 12 14 0 1.691910 -1.603449 -0.111383 13 6 0 3.498659 -1.217403 -0.458889 14 6 0 1.077176 -2.892408 -1.341246 15 6 0 1.532055 -2.325240 1.629215 16 6 0 -5.085405 -0.258768 0.182005 17 1 0 -1.318534 0.875523 -2.109469 18 1 0 -3.736100 0.763382 -1.772594 19 1 0 -3.270506 -1.165219 1.835496 20 1 0 -0.847603 -1.119204 1.644992 21 1 0 0.858932 0.021803 -1.506265 22 1 0 0.202101 4.014356 0.211988 23 1 0 -1.016971 2.814098 0.578548 24 1 0 -0.531159 3.107954 -1.089326 25 1 0 2.938757 3.320436 -0.784836 26 1 0 2.333434 2.280156 -2.056578 27 1 0 3.521981 1.675700 -0.915100 28 1 0 2.087246 2.844214 2.176424 29 1 0 2.623247 1.179790 2.140688 30 1 0 0.971972 1.568042 2.606546 31 1 0 4.065781 -2.146491 -0.449522 32 1 0 3.947587 -0.562932 0.283016 33 1 0 3.643045 -0.764901 -1.436900 34 1 0 1.623675 -3.826171 -1.225119 35 1 0 1.215603 -2.561268 -2.368238 36 1 0 0.020959 -3.118018 -1.206488 37 1 0 0.719227 -3.045243 1.696338 38 1 0 1.406392 -1.591539 2.416672 39 1 0 2.444707 -2.875305 1.854606 40 1 0 -5.475093 0.747093 0.146291 41 1 0 -5.330544 -0.707606 1.130652 42 1 0 -5.497765 -0.853862 -0.618529 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5391077 0.3055701 0.2379488 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1418.1265130821 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.67151665 A.U. after 11 cycles Convg = 0.9313D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000095886 -0.007525284 -0.000589039 2 6 0.000092339 0.000166503 0.000618364 3 7 -0.000140775 -0.000208535 -0.000464712 4 6 0.000002268 0.000095384 0.000532361 5 6 0.000155137 0.000282137 -0.001509727 6 6 -0.001058572 0.007409044 0.001514544 7 6 -0.001722332 -0.007764166 -0.002831852 8 14 0.005608671 -0.002893827 -0.003220049 9 6 -0.000085407 -0.000903520 0.000616723 10 6 -0.000438026 0.000016025 0.000264442 11 6 -0.000314064 -0.000438843 0.000906925 12 14 0.007805105 0.004497251 0.000380634 13 6 -0.001267246 -0.000744418 0.000355228 14 6 -0.001850610 0.001340022 0.000894896 15 6 -0.000335423 -0.002481904 -0.000960843 16 6 0.000054417 0.000021610 0.000104319 17 1 0.000106056 0.000106676 0.000002108 18 1 0.000009458 -0.000055440 0.000037209 19 1 -0.000020590 0.000044150 -0.000004635 20 1 0.000618292 -0.000063718 -0.001264655 21 1 -0.008945959 0.005988668 0.004657073 22 1 0.000218869 -0.000139874 -0.000239467 23 1 -0.000197132 0.000049773 -0.000031854 24 1 -0.000050898 0.000145617 0.000013882 25 1 0.000011214 -0.000016120 -0.000013670 26 1 -0.000122845 0.000052739 -0.000121002 27 1 0.000484389 0.000048078 0.000016769 28 1 0.000528325 0.000211788 -0.000140609 29 1 0.000267756 -0.001343112 -0.000354490 30 1 0.000534997 -0.000485624 0.000327548 31 1 -0.000039034 -0.000028246 -0.000030068 32 1 0.000134721 0.000705234 0.000648563 33 1 0.000131096 -0.000163739 -0.000440104 34 1 0.000091323 0.000642068 -0.000228404 35 1 -0.000164249 -0.000692630 -0.000080048 36 1 0.000226965 0.000024494 -0.000019550 37 1 -0.000551766 0.000812874 0.000840312 38 1 -0.000158568 0.002897248 -0.000418432 39 1 0.000312933 0.000382076 0.000287340 40 1 -0.000005733 -0.000014044 -0.000044964 41 1 0.000005611 0.000018921 0.000009848 42 1 -0.000026600 0.000004662 -0.000020916 ------------------------------------------------------------------- Cartesian Forces: Max 0.008945959 RMS 0.001982799 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.002008( 1) 3 N 2 -0.000836( 2) 1 -0.010715( 42) 4 C 3 0.001757( 3) 2 -0.004079( 43) 1 0.001131( 82) 0 5 C 4 0.002804( 4) 3 -0.000054( 44) 2 0.000476( 83) 0 6 C 1 -0.002232( 5) 2 -0.012596( 45) 3 0.000969( 84) 0 7 C 6 -0.001094( 6) 1 0.009242( 46) 2 0.000780( 85) 0 8 Si 7 -0.005680( 7) 6 0.013258( 47) 1 0.029047( 86) 0 9 C 8 -0.000129( 8) 7 -0.002202( 48) 6 -0.000794( 87) 0 10 C 8 -0.000088( 9) 7 0.000338( 49) 6 -0.000607( 88) 0 11 C 8 -0.000223( 10) 7 -0.011370( 50) 6 0.000865( 89) 0 12 Si 7 -0.002568( 11) 6 -0.003563( 51) 1 -0.031295( 90) 0 13 C 12 -0.000415( 12) 7 -0.002415( 52) 6 -0.001441( 91) 0 14 C 12 -0.000557( 13) 7 -0.005256( 53) 6 0.000970( 92) 0 15 C 12 -0.000615( 14) 7 -0.007854( 54) 6 -0.005981( 93) 0 16 C 3 0.000047( 15) 2 -0.000018( 55) 1 -0.000110( 94) 0 17 H 1 -0.000094( 16) 2 0.000100( 56) 3 0.000189( 95) 0 18 H 2 0.000011( 17) 1 0.000074( 57) 6 0.000095( 96) 0 19 H 4 -0.000019( 18) 3 -0.000015( 58) 2 -0.000080( 97) 0 20 H 5 0.001108( 19) 4 0.001748( 59) 3 0.000125( 98) 0 21 H 7 0.003442( 20) 6 -0.011488( 60) 1 0.019199( 99) 0 22 H 9 -0.000081( 21) 8 -0.000699( 61) 7 -0.000103( 100) 0 23 H 9 -0.000123( 22) 8 0.000333( 62) 7 -0.000054( 101) 0 24 H 9 -0.000008( 23) 8 0.000252( 63) 7 -0.000177( 102) 0 25 H 10 -0.000014( 24) 8 0.000022( 64) 7 0.000032( 103) 0 26 H 10 0.000062( 25) 8 0.000320( 65) 7 0.000128( 104) 0 27 H 10 0.000186( 26) 8 -0.000804( 66) 7 -0.000415( 105) 0 28 H 11 0.000133( 27) 8 0.001168( 67) 7 -0.000118( 106) 0 29 H 11 0.000966( 28) 8 -0.001643( 68) 7 -0.001230( 107) 0 30 H 11 0.000539( 29) 8 -0.000059( 69) 7 0.001107( 108) 0 31 H 13 0.000017( 30) 12 0.000057( 70) 7 0.000091( 109) 0 32 H 13 0.000431( 31) 12 -0.001664( 71) 7 -0.000576( 110) 0 33 H 13 -0.000002( 32) 12 0.000883( 72) 7 -0.000437( 111) 0 34 H 14 -0.000293( 33) 12 -0.001261( 73) 7 -0.000198( 112) 0 35 H 14 0.000296( 34) 12 0.001223( 74) 7 0.000512( 113) 0 36 H 14 -0.000005( 35) 12 -0.000205( 75) 7 -0.000393( 114) 0 37 H 15 0.000041( 36) 12 -0.000650( 76) 7 -0.002390( 115) 0 38 H 15 0.002591( 37) 12 -0.002394( 77) 7 -0.001335( 116) 0 39 H 15 -0.000186( 38) 12 0.000997( 78) 7 0.000468( 117) 0 40 H 16 -0.000022( 39) 3 -0.000081( 79) 2 0.000026( 118) 0 41 H 16 0.000010( 40) 3 0.000014( 80) 2 0.000036( 119) 0 42 H 16 0.000001( 41) 3 -0.000044( 81) 2 -0.000051( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.031294589 RMS 0.005226496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 2 out of a maximum of 130 on scan point 11 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 Trust test= 1.01D+00 RLast= 5.02D-02 DXMaxT set to 7.07D-02 Maximum step size ( 0.071) exceeded in linear search. -- Step size scaled by 0.707 Quartic linear search produced a step of 1.41421. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.56736 -0.00201 0.00034 0.00000 0.00034 2.56771 r2 2.55105 -0.00084 0.00009 0.00000 0.00009 2.55115 r3 2.53609 0.00176 0.00043 0.00000 0.00043 2.53652 r4 2.58034 0.00280 -0.00001 0.00000 -0.00001 2.58033 r5 2.66298 -0.00223 -0.00066 0.00000 -0.00066 2.66233 r6 2.82699 -0.00109 -0.00038 0.00000 -0.00038 2.82661 r7 3.71409 -0.00568 -0.00277 0.00000 -0.00277 3.71132 r8 3.56389 -0.00013 -0.00031 0.00000 -0.00031 3.56359 r9 3.55133 -0.00009 -0.00016 0.00000 -0.00016 3.55118 r10 3.55215 -0.00022 -0.00072 0.00000 -0.00072 3.55143 r11 3.66301 -0.00257 -0.00120 0.00000 -0.00120 3.66181 r12 3.55255 -0.00042 -0.00035 0.00000 -0.00035 3.55220 r13 3.56146 -0.00056 0.00000 0.00000 0.00000 3.56146 r14 3.57364 -0.00062 -0.00083 0.00000 -0.00083 3.57281 r15 2.82403 0.00005 0.00012 0.00000 0.00012 2.82416 r16 2.01939 -0.00009 0.00050 0.00000 0.00050 2.01989 r17 2.02093 0.00001 0.00001 0.00000 0.00001 2.02093 r18 2.01983 -0.00002 0.00000 0.00000 0.00000 2.01983 r19 2.01448 0.00111 0.00057 0.00000 0.00057 2.01505 r20 2.06556 0.00344 0.00064 0.00000 0.00064 2.06620 r21 2.05747 -0.00008 -0.00010 0.00000 -0.00010 2.05737 r22 2.05414 -0.00012 0.00024 0.00000 0.00024 2.05438 r23 2.05376 -0.00001 0.00015 0.00000 0.00015 2.05391 r24 2.05699 -0.00001 0.00004 0.00000 0.00004 2.05703 r25 2.05669 0.00006 -0.00005 0.00000 -0.00005 2.05664 r26 2.04967 0.00019 0.00004 0.00000 0.00004 2.04971 r27 2.05733 0.00013 0.00008 0.00000 0.00008 2.05740 r28 2.05139 0.00097 0.00007 0.00000 0.00007 2.05146 r29 2.05503 0.00054 0.00019 0.00000 0.00019 2.05522 r30 2.05704 0.00002 -0.00004 0.00000 -0.00004 2.05700 r31 2.05302 0.00043 0.00027 0.00000 0.00027 2.05330 r32 2.05460 0.00000 -0.00003 0.00000 -0.00003 2.05458 r33 2.05630 -0.00029 -0.00008 0.00000 -0.00008 2.05622 r34 2.05583 0.00030 0.00005 0.00000 0.00005 2.05588 r35 2.05681 -0.00001 0.00011 0.00000 0.00011 2.05693 r36 2.05590 0.00004 0.00015 0.00000 0.00015 2.05605 r37 2.04771 0.00259 -0.00104 0.00000 -0.00104 2.04667 r38 2.05825 -0.00019 0.00086 0.00000 0.00086 2.05911 r39 2.03958 -0.00002 0.00002 0.00000 0.00002 2.03960 r40 2.03660 0.00001 0.00002 0.00000 0.00002 2.03662 r41 2.03971 0.00000 -0.00005 0.00000 -0.00005 2.03966 a1 2.11756 -0.01071 -0.00022 0.00000 -0.00022 2.11734 a2 2.08481 -0.00408 0.00067 0.00000 0.00067 2.08548 a3 2.12324 -0.00005 -0.00026 0.00000 -0.00026 2.12298 a4 2.11107 -0.01260 -0.00109 0.00000 -0.00109 2.10998 a5 2.10238 0.00924 0.00168 0.00000 0.00168 2.10406 a6 1.92433 0.01326 -0.00470 0.00000 -0.00470 1.91963 a7 1.92525 -0.00220 -0.00672 0.00000 -0.00672 1.91853 a8 1.87156 0.00034 0.00113 0.00000 0.00113 1.87268 a9 1.96078 -0.01137 0.00221 0.00000 0.00221 1.96299 a10 2.02606 -0.00356 -0.00478 0.00000 -0.00478 2.02129 a11 1.89243 -0.00241 -0.00109 0.00000 -0.00109 1.89134 a12 1.85623 -0.00526 -0.00307 0.00000 -0.00307 1.85316 a13 2.00767 -0.00785 0.00177 0.00000 0.00177 2.00944 a14 2.08435 -0.00002 -0.00017 0.00000 -0.00017 2.08418 a15 2.07521 0.00010 0.00116 0.00000 0.00116 2.07637 a16 2.13102 0.00007 0.00031 0.00000 0.00031 2.13133 a17 2.03897 -0.00002 -0.00017 0.00000 -0.00017 2.03880 a18 2.06576 0.00175 0.00160 0.00000 0.00160 2.06736 a19 1.87320 -0.01149 -0.00375 0.00000 -0.00375 1.86945 a20 1.89001 -0.00070 0.00196 0.00000 0.00196 1.89197 a21 1.96993 0.00033 -0.00232 0.00000 -0.00232 1.96760 a22 1.97475 0.00025 0.00006 0.00000 0.00006 1.97482 a23 1.91044 0.00002 -0.00011 0.00000 -0.00011 1.91033 a24 1.94761 0.00032 0.00093 0.00000 0.00093 1.94853 a25 1.97902 -0.00080 -0.00101 0.00000 -0.00101 1.97801 a26 1.89717 0.00117 0.00066 0.00000 0.00066 1.89783 a27 1.98154 -0.00164 -0.00066 0.00000 -0.00066 1.98089 a28 1.95739 -0.00006 -0.00066 0.00000 -0.00066 1.95673 a29 1.90059 0.00006 0.00151 0.00000 0.00151 1.90211 a30 1.97644 -0.00166 -0.00164 0.00000 -0.00164 1.97479 a31 1.95991 0.00088 -0.00013 0.00000 -0.00013 1.95978 a32 1.93204 -0.00126 0.00070 0.00000 0.00070 1.93273 a33 1.94588 0.00122 -0.00010 0.00000 -0.00010 1.94578 a34 1.95789 -0.00020 -0.00057 0.00000 -0.00057 1.95732 a35 1.95254 -0.00065 -0.00114 0.00000 -0.00114 1.95140 a36 2.00451 -0.00239 -0.00117 0.00000 -0.00117 2.00334 a37 1.88851 0.00100 0.00179 0.00000 0.00179 1.89031 a38 1.90391 -0.00008 0.00004 0.00000 0.00004 1.90395 a39 1.89938 0.00001 0.00004 0.00000 0.00004 1.89942 a40 1.90407 -0.00004 -0.00013 0.00000 -0.00013 1.90394 d1 0.00335 0.00113 -0.00045 0.00000 -0.00045 0.00289 d2 -0.00552 0.00048 0.00151 0.00000 0.00151 -0.00401 d3 0.01414 0.00097 -0.00116 0.00000 -0.00116 0.01298 d4 3.20002 0.00078 0.00189 0.00000 0.00189 3.20191 d6 5.82161 -0.00079 -0.01276 0.00000 -0.01276 5.80885 d7 3.76583 -0.00061 -0.01211 0.00000 -0.01211 3.75372 d8 1.63164 0.00087 -0.01366 0.00000 -0.01366 1.61798 d10 3.09176 -0.00144 0.00252 0.00000 0.00252 3.09427 d11 1.03856 0.00097 0.00371 0.00000 0.00371 1.04226 d12 5.23205 -0.00598 0.00692 0.00000 0.00692 5.23897 d13 3.14772 -0.00011 -0.00126 0.00000 -0.00126 3.14646 d14 3.14158 0.00019 -0.00048 0.00000 -0.00048 3.14110 d15 3.14987 0.00009 -0.00086 0.00000 -0.00086 3.14901 d16 3.13496 -0.00008 0.00122 0.00000 0.00122 3.13618 d17 3.13041 0.00012 0.00129 0.00000 0.00129 3.13170 d18 5.74352 0.01920 0.04223 0.00000 0.04223 5.78575 d19 3.18315 -0.00010 0.00794 0.00000 0.00794 3.19109 d20 1.11784 -0.00005 0.00822 0.00000 0.00822 1.12606 d21 5.24704 -0.00018 0.01021 0.00000 0.01021 5.25725 d22 3.06143 0.00003 -0.00576 0.00000 -0.00576 3.05567 d23 0.99551 0.00013 -0.00636 0.00000 -0.00636 0.98915 d24 5.15106 -0.00042 -0.00662 0.00000 -0.00662 5.14444 d25 3.14578 -0.00012 0.00348 0.00000 0.00348 3.14926 d26 1.06736 -0.00123 0.00331 0.00000 0.00331 1.07067 d27 5.20559 0.00111 0.00338 0.00000 0.00338 5.20898 d28 3.31126 0.00009 0.00166 0.00000 0.00166 3.31292 d29 1.23518 -0.00058 0.00144 0.00000 0.00144 1.23662 d30 5.37810 -0.00044 0.00278 0.00000 0.00278 5.38087 d31 3.13541 -0.00020 -0.00054 0.00000 -0.00054 3.13488 d32 1.05119 0.00051 -0.00085 0.00000 -0.00085 1.05033 d33 5.22526 -0.00039 -0.00051 0.00000 -0.00051 5.22474 d34 1.56857 -0.00239 -0.01706 0.00000 -0.01706 1.55152 d35 -0.59892 -0.00133 -0.01508 0.00000 -0.01508 -0.61400 d36 3.60451 0.00047 -0.01682 0.00000 -0.01682 3.58768 d37 -1.01331 0.00003 -0.00849 0.00000 -0.00849 -1.02180 d38 3.18396 0.00004 -0.00880 0.00000 -0.00880 3.17516 d39 1.09641 -0.00005 -0.00843 0.00000 -0.00843 1.08798 d5 7.66530 0.02905 0.03297 0.00000 0.03297 7.69827 d9 3.92699 -0.03129 0.00000 0.00000 0.00000 3.92699 Item Value Threshold Converged? Maximum Force 0.029047 0.002500 NO RMS Force 0.004395 0.001667 NO Maximum Displacement 0.042233 0.010000 NO RMS Displacement 0.006482 0.006667 YES Predicted change in Energy=-1.662640D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.358771( 1) 3 3 N 2 1.350008( 2) 1 121.315( 42) 4 4 C 3 1.342266( 3) 2 119.489( 43) 1 0.166( 82) 0 5 5 C 4 1.365450( 4) 3 121.638( 44) 2 -0.230( 83) 0 6 6 C 1 1.408842( 5) 2 120.893( 45) 3 0.744( 84) 0 7 7 C 6 1.495775( 6) 1 120.554( 46) 2 183.456( 85) 0 8 8 Si 7 1.963947( 7) 6 109.987( 47) 1 441.078( 86) 0 9 9 C 8 1.885768( 8) 7 109.924( 48) 6 332.822( 87) 0 10 10 C 8 1.879201( 9) 7 107.297( 49) 6 215.072( 88) 0 11 11 C 8 1.879334( 10) 7 112.471( 50) 6 92.703( 89) 0 12 12 Si 7 1.937744( 11) 6 115.811( 51) 1 225.000( 90) 0 13 13 C 12 1.879744( 12) 7 108.366( 52) 6 177.289( 91) 0 14 14 C 12 1.884642( 13) 7 106.178( 53) 6 59.717( 92) 0 15 15 C 12 1.890650( 14) 7 115.132( 54) 6 300.171( 93) 0 16 16 C 3 1.494479( 15) 2 119.415( 55) 1 180.279( 94) 0 17 17 H 1 1.068878( 16) 2 118.967( 56) 3 179.972( 95) 0 18 18 H 2 1.069432( 17) 1 122.116( 57) 6 180.425( 96) 0 19 19 H 4 1.068848( 18) 3 116.815( 58) 2 179.690( 97) 0 20 20 H 5 1.066319( 19) 4 118.451( 59) 3 179.433( 98) 0 21 21 H 7 1.093387( 20) 6 107.111( 60) 1 331.499( 99) 0 22 22 H 9 1.088715( 21) 8 108.402( 61) 7 182.836(100) 0 23 23 H 9 1.087130( 22) 8 112.735( 62) 7 64.518(101) 0 24 24 H 9 1.086880( 23) 8 113.149( 63) 7 301.218(102) 0 25 25 H 10 1.088532( 24) 8 109.454( 64) 7 175.077(103) 0 26 26 H 10 1.088325( 25) 8 111.643( 65) 7 56.674(104) 0 27 27 H 10 1.084658( 26) 8 113.332( 66) 7 294.755(105) 0 28 28 H 11 1.088732( 27) 8 108.738( 67) 7 180.439(106) 0 29 29 H 11 1.085586( 28) 8 113.496( 68) 7 61.345(107) 0 30 30 H 11 1.087575( 29) 8 112.113( 69) 7 298.452(108) 0 31 31 H 13 1.088517( 30) 12 108.983( 70) 7 189.816(109) 0 32 32 H 13 1.086557( 31) 12 113.147( 71) 7 70.853(110) 0 33 33 H 13 1.087235( 32) 12 112.287( 72) 7 308.301(111) 0 34 34 H 14 1.088104( 33) 12 110.738( 73) 7 179.615(112) 0 35 35 H 14 1.087927( 34) 12 111.485( 74) 7 60.180(113) 0 36 36 H 14 1.088478( 35) 12 112.146( 75) 7 299.356(114) 0 37 37 H 15 1.088013( 36) 12 111.807( 76) 7 88.895(115) 0 38 38 H 15 1.083051( 37) 12 114.783( 77) 7 -35.180(116) 0 39 39 H 15 1.089634( 38) 12 108.307( 78) 7 205.559(117) 0 40 40 H 16 1.079309( 39) 3 109.088( 79) 2 -58.545(118) 0 41 41 H 16 1.077731( 40) 3 108.829( 80) 2 181.923(119) 0 42 42 H 16 1.079343( 41) 3 109.088( 81) 2 62.337(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.358771 3 7 0 1.153348 0.000000 2.060419 4 6 0 2.325081 0.003382 1.405660 5 6 0 2.383255 0.002178 0.041451 6 6 0 1.208868 -0.015691 -0.723345 7 6 0 1.202227 0.062049 -2.217084 8 14 0 0.993341 1.928552 -2.791210 9 6 0 0.066723 2.906812 -1.471927 10 6 0 -0.040746 1.918086 -4.360271 11 6 0 2.643583 2.781112 -3.077108 12 14 0 2.376619 -1.178548 -3.131728 13 6 0 2.142200 -0.959991 -4.983947 14 6 0 1.814244 -2.904543 -2.625215 15 6 0 4.210961 -1.010355 -2.705751 16 6 0 1.103809 -0.006334 3.554063 17 1 0 -0.935159 -0.000464 -0.517667 18 1 0 -0.905766 0.005041 1.927320 19 1 0 3.211295 0.008400 2.003184 20 1 0 3.341499 0.014291 -0.426159 21 1 0 0.261457 -0.378668 -2.557986 22 1 0 -0.079510 3.922255 -1.836333 23 1 0 0.618365 2.979747 -0.537998 24 1 0 -0.919177 2.504020 -1.254976 25 1 0 -0.252281 2.942383 -4.661884 26 1 0 -0.998896 1.425462 -4.206252 27 1 0 0.451100 1.431588 -5.195670 28 1 0 2.457661 3.809003 -3.384045 29 1 0 3.240674 2.318048 -3.856563 30 1 0 3.244142 2.824799 -2.171437 31 1 0 2.660926 -1.763484 -5.503746 32 1 0 2.548048 -0.024197 -5.358360 33 1 0 1.096360 -1.013094 -5.276315 34 1 0 2.425217 -3.665533 -3.106440 35 1 0 0.781406 -3.087781 -2.913755 36 1 0 1.890073 -3.062012 -1.550860 37 1 0 4.484855 -1.623033 -1.849375 38 1 0 4.543202 0.003954 -2.521921 39 1 0 4.793422 -1.385741 -3.546660 40 1 0 0.557952 0.860966 3.892794 41 1 0 2.111112 0.028862 3.935646 42 1 0 0.621093 -0.912353 3.887374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358771 0.000000 3 N 2.361258 1.350008 0.000000 4 C 2.716964 2.325556 1.342266 0.000000 5 C 2.383617 2.723095 2.364088 1.365450 0.000000 6 C 1.408842 2.407658 2.784362 2.403946 1.401576 7 C 2.522828 3.773054 4.278232 3.793219 2.549390 8 Si 3.535095 4.682775 5.223335 4.805573 3.696857 9 C 3.258923 4.057938 4.701891 4.670181 4.011675 10 C 4.763683 6.032260 6.806627 6.519907 5.377885 11 C 4.918507 5.865163 6.029060 5.283222 4.185171 12 Si 4.104268 5.215542 5.462944 4.689084 3.385738 13 C 5.509114 6.763186 7.177918 6.464411 5.122353 14 C 4.315044 5.253570 5.552326 4.996492 3.985462 15 C 5.106280 5.939137 5.752060 4.635505 3.451499 16 C 3.721532 2.457182 1.494479 2.471283 3.738383 17 H 1.068878 2.096555 3.317889 3.785282 3.365188 18 H 2.129554 1.069432 2.063417 3.272691 3.791329 19 H 3.784869 3.275325 2.058760 1.068848 2.129339 20 H 3.368595 3.788376 3.312292 2.094943 1.066319 21 H 2.599046 3.943695 4.718953 4.484974 3.377002 22 H 4.331573 5.059555 5.664689 5.625845 4.995827 23 H 3.090422 3.585945 3.989595 3.943277 3.509490 24 H 2.947875 3.734525 4.642986 4.884402 4.341198 25 H 5.518553 6.705934 7.471463 7.217729 6.141027 26 H 4.552175 5.830885 6.777556 6.675679 5.613169 27 H 5.408135 6.724108 7.429228 7.009217 5.762280 28 H 5.656886 6.560709 6.771405 6.118954 5.121667 29 H 5.545123 6.563157 6.688868 5.821252 4.614426 30 H 4.818618 5.564738 5.500865 4.647654 3.688521 31 H 6.362517 7.568655 7.911969 7.139642 5.826136 32 H 5.933393 7.184218 7.548778 6.767750 5.402389 33 H 5.483417 6.800936 7.406569 6.869626 5.564666 34 H 5.382172 6.265454 6.461441 5.816357 4.833537 35 H 4.316822 5.329115 5.866442 5.531326 4.565852 36 H 3.918349 4.627553 4.791662 4.280991 3.488258 37 H 5.115501 5.748075 5.386990 4.231442 3.260867 38 H 5.196228 5.974987 5.699909 4.510649 3.352051 39 H 6.121762 6.997173 6.827133 5.705071 4.539797 40 H 4.025720 2.733834 2.110298 3.169232 4.347654 41 H 4.466199 3.331352 2.105854 2.539145 3.903784 42 H 4.041018 2.758982 2.110320 3.146594 4.328131 6 7 8 9 10 6 C 0.000000 7 C 1.495775 0.000000 8 Si 2.846507 1.963947 0.000000 9 C 3.225817 3.152349 1.885768 0.000000 10 C 4.304447 3.095659 1.879201 3.054777 0.000000 11 C 3.926922 3.195380 1.879334 3.038521 3.097893 12 Si 2.918251 1.937744 3.418111 4.978025 4.116080 13 C 4.462683 3.095747 3.804162 5.620859 3.665726 14 C 3.511275 3.056436 4.905124 6.177034 5.450610 15 C 3.732540 3.231304 4.358619 5.834486 5.421275 16 C 4.278708 5.772391 6.634643 5.901063 8.224967 17 H 2.153924 2.731363 3.550945 3.219725 4.387073 18 H 3.390890 4.650051 5.437925 4.573936 6.628862 19 H 3.382935 4.674387 5.620723 5.510492 7.397042 20 H 2.153446 2.790372 3.843398 4.492713 5.526414 21 H 2.096485 1.093387 2.431730 3.465808 2.935070 22 H 4.290231 4.085218 2.457163 1.088715 3.223113 23 H 3.058708 3.416604 2.514475 1.087130 4.021358 24 H 3.340682 3.374793 2.519703 1.086880 3.279911 25 H 5.137825 4.048328 2.465532 3.206065 1.088532 26 H 4.368271 3.265062 2.494885 3.287320 1.088325 27 H 4.761357 3.363302 2.514443 4.023716 1.084658 28 H 4.823597 4.120385 2.455969 3.191666 3.281863 29 H 4.403593 3.454373 2.517378 4.013365 3.343862 30 H 3.782551 3.435737 2.500697 3.254540 4.050138 31 H 5.292966 4.032682 4.875430 6.693065 4.707497 32 H 4.824608 3.418522 3.580587 5.463712 3.386813 33 H 4.662296 3.244385 3.852225 5.558703 3.274745 34 H 4.525483 4.022627 5.783029 7.171460 6.231361 35 H 3.797151 3.253286 5.022303 6.206833 5.275134 36 H 3.229380 3.267529 5.219993 6.241610 6.035083 37 H 3.818846 3.708148 5.068677 6.338916 6.270980 38 H 3.788541 3.355356 4.046987 5.437640 5.296792 39 H 4.764155 4.093965 5.098614 6.713584 5.911550 40 H 4.743518 6.195480 6.782715 5.762554 8.342004 41 H 4.745758 6.219586 7.078759 6.457861 8.776212 42 H 4.733732 6.208992 7.267242 6.604200 8.744888 11 12 13 14 15 11 C 0.000000 12 Si 3.969026 0.000000 13 C 4.228862 1.879744 0.000000 14 C 5.763565 1.884642 3.074484 0.000000 15 C 4.119442 1.890650 3.077741 3.055927 0.000000 16 C 7.356167 6.906080 8.653632 6.862056 7.060292 17 H 5.205314 4.380533 5.508038 4.520470 5.682442 18 H 6.734148 6.145641 7.614920 6.048943 6.976910 19 H 5.815462 5.335996 7.134476 5.644383 4.920494 20 H 3.894858 3.110299 4.812585 3.960801 2.646205 21 H 3.991018 2.333002 3.124167 2.965756 4.002430 22 H 3.202649 5.807651 6.219307 7.128380 6.595048 23 H 3.253927 5.206756 6.132705 6.357001 5.790234 24 H 4.011259 5.286377 5.939413 6.213026 6.385444 25 H 3.305080 5.121969 4.589747 6.527257 6.274641 26 H 4.047271 4.396541 4.020159 5.400220 5.943679 27 H 3.334141 3.844514 2.936715 5.221822 5.128288 28 H 1.088732 4.994587 5.040089 6.786862 5.173041 29 H 1.085586 3.673985 3.636369 5.552151 3.652956 30 H 1.087575 4.207321 4.842430 5.922489 3.991070 31 H 5.151915 2.459563 1.088517 3.210112 3.286120 32 H 3.617043 2.513922 1.086557 4.037937 3.282396 33 H 4.650420 2.503136 1.087235 3.334856 4.038384 34 H 6.450409 2.487588 3.305313 1.088104 3.224811 35 H 6.159407 2.497476 3.265723 1.087927 4.015074 36 H 6.085993 2.506652 4.033379 1.088478 3.305994 37 H 4.928906 2.507321 3.969031 3.062085 1.088013 38 H 3.410189 2.542491 3.571495 3.989641 1.083051 39 H 4.712213 2.460901 3.045659 3.468620 1.089634 40 H 7.524384 7.537313 9.199036 7.631630 7.770915 41 H 7.552292 7.174685 8.974293 7.192905 7.042548 42 H 8.138561 7.240202 9.000910 6.914206 7.507733 16 17 18 19 20 16 C 0.000000 17 H 4.553725 0.000000 18 H 2.585500 2.445170 0.000000 19 H 2.616667 4.852612 4.117761 0.000000 20 H 4.566164 4.277662 4.855740 2.432837 0.000000 21 H 6.181046 2.395376 4.650550 5.445699 3.766399 22 H 6.774247 4.225960 5.494757 6.394494 5.381828 23 H 5.088939 3.360878 4.153269 4.691460 4.027642 24 H 5.789750 2.610808 4.046243 5.822759 5.003903 25 H 8.833782 5.128469 7.243799 8.063978 6.279358 26 H 8.166634 3.955122 6.296585 7.634846 5.926174 27 H 8.891090 5.084899 7.390069 7.840130 5.754248 28 H 8.032874 5.851443 7.348018 6.635871 4.891840 29 H 8.055205 5.827633 7.483066 6.298569 4.133417 30 H 6.736297 5.308824 6.478625 5.035935 3.309748 31 H 9.357141 6.395393 8.430286 7.732817 5.422688 32 H 9.028701 5.963690 8.062929 7.391433 4.995763 33 H 8.887587 5.272306 7.545692 7.649019 5.442442 34 H 7.713505 5.605943 7.064510 6.342236 4.643768 35 H 7.171606 4.268414 5.987329 6.298173 4.729171 36 H 6.001302 4.292144 5.414912 4.878964 3.582629 37 H 6.575890 5.812291 6.780328 4.373298 2.452272 38 H 6.981914 5.833480 7.034700 4.717051 2.415868 39 H 8.120116 6.626494 8.023682 5.936962 3.715601 40 H 1.079309 4.735358 2.595798 3.367154 5.207528 41 H 1.077731 5.395611 3.624292 2.223787 4.532042 42 H 1.079343 4.760026 2.648532 3.332733 5.183228 21 22 23 24 25 21 H 0.000000 22 H 4.374354 0.000000 23 H 3.935312 1.749578 0.000000 24 H 3.376629 1.747686 1.761933 0.000000 25 H 3.964807 2.995619 4.214956 3.499133 0.000000 26 H 2.749574 3.563111 4.299700 3.143195 1.751023 27 H 3.204742 4.215461 4.911077 4.307765 1.749907 28 H 4.800237 2.974134 3.488647 4.199875 3.118924 29 H 4.223070 4.204572 4.281031 4.909909 3.638554 30 H 4.394091 3.516157 3.096261 4.275046 4.294313 31 H 4.043844 7.299831 7.164422 7.005768 5.598276 32 H 3.632664 5.906201 5.998604 5.937280 4.138541 33 H 2.913567 6.129747 6.214732 5.709960 4.223997 34 H 3.973177 8.090819 7.349922 7.257842 7.297462 35 H 2.781404 7.144411 6.518105 6.075506 6.362966 36 H 3.296518 7.262282 6.256675 6.241807 7.093723 37 H 4.459559 7.182187 6.152645 6.825646 7.154977 38 H 4.298958 6.098571 5.309956 6.139467 6.017513 39 H 4.746618 7.405775 6.748380 7.281198 6.740586 40 H 6.575497 6.526925 4.911701 5.601882 8.841453 41 H 6.764211 7.298840 5.563228 6.500124 9.380391 42 H 6.477409 7.524966 5.893418 6.363003 9.418683 26 27 28 29 30 26 H 0.000000 27 H 1.755413 0.000000 28 H 4.278443 3.600051 0.000000 29 H 4.346602 3.218811 1.749094 0.000000 30 H 4.909378 4.346045 1.748607 1.759676 0.000000 31 H 5.024656 3.897015 5.965489 4.439395 5.700594 32 H 4.001210 2.557923 4.312715 2.867271 4.331029 33 H 3.388463 2.529690 5.355972 4.208359 5.383554 34 H 6.233166 5.851723 7.479759 6.085302 6.608274 35 H 5.020895 5.073552 7.113131 6.013308 6.447845 36 H 5.961097 5.962191 7.133973 6.007116 6.072328 37 H 6.702218 6.066266 5.997645 4.594444 4.628856 38 H 5.964269 5.092383 4.423927 2.972015 3.125310 39 H 6.472162 5.432526 5.698034 4.028042 4.692564 40 H 8.266619 9.106987 8.077884 8.329023 6.917164 41 H 8.826842 9.386384 8.245449 8.199683 6.811569 42 H 8.578842 9.382145 8.862152 8.790123 7.586560 31 32 33 34 35 31 H 0.000000 32 H 1.748999 0.000000 33 H 1.750051 1.758422 0.000000 34 H 3.069271 4.283171 3.675548 0.000000 35 H 3.463295 4.299147 3.159938 1.753009 0.000000 36 H 4.231512 4.915110 4.325166 1.752268 1.757068 37 H 4.086670 4.315145 4.857762 3.161350 4.122370 38 H 3.944373 3.467970 4.527890 4.276992 4.885025 39 H 2.918975 3.190261 4.098639 3.316571 4.403838 40 H 9.980241 9.504097 9.374142 8.541964 7.872208 41 H 9.623768 9.304422 9.326071 7.958529 7.641719 42 H 9.647719 9.486073 9.176558 7.729703 7.142377 36 37 38 39 40 36 H 0.000000 37 H 2.982058 0.000000 38 H 4.169197 1.761480 0.000000 39 H 3.901607 1.741349 1.744693 0.000000 40 H 6.840883 7.386699 7.600346 8.850558 0.000000 41 H 6.301120 6.467602 6.900424 8.073461 1.762538 42 H 5.983790 6.952986 7.569784 8.537991 1.774452 41 42 41 H 0.000000 42 H 1.763058 0.000000 Interatomic angles: C1-C2-N3=121.3146 C2-N3-C4=119.4891 N3-C4-C5=121.6378 C2-C1-C6=120.8927 C1-C6-C7=120.5536 C6-C7-Si8=109.9867 C7-Si8-C9=109.9236 C7-Si8-C10=107.2968 C9-Si8-C10=108.4595 C7-Si8-C11=112.4712 C9-Si8-C11=107.6119 C10-Si8-C11=111.0208 C6-C7-Si12=115.8112 Si8-C7-Si12=122.3397 C7-Si12-C13=108.3658 C7-Si12-C14=106.1783 C13-Si12-C14=109.5174 C7-Si12-C15=115.1322 C13-Si12-C15=109.4302 C14-Si12-C15=108.0852 C2-N3-C16=119.4146 C4-N3-C16=121.0962 C2-C1-H17=118.9672 C6-C1-H17=120.1356 C1-C2-H18=122.1161 N3-C2-H18=116.5686 N3-C4-H19=116.8145 C5-C4-H19=121.5476 C4-C5-H20=118.4509 C6-C7-H21=107.1115 Si8-C7-H21=101.5613 Si12-C7-H21= 96.6751 Si8-C9-H22=108.4019 Si8-C9-H23=112.7354 H22-C9-H23=107.0452 Si8-C9-H24=113.1487 H22-C9-H24=106.8955 H23-C9-H24=108.2804 Si8-C10-H25=109.4539 Si8-C10-H26=111.6428 H25-C10-H26=107.1011 Si8-C10-H27=113.3317 H25-C10-H27=107.2638 H26-C10-H27=107.7698 Si8-C11-H28=108.7376 Si8-C11-H29=113.4964 H28-C11-H29=107.1111 Si8-C11-H30=112.1125 H28-C11-H30=106.9264 H29-C11-H30=108.1392 Si12-C13-H31=108.9827 Si12-C13-H32=113.1473 H31-C13-H32=107.0487 Si12-C13-H33=112.2874 H31-C13-H33=107.0937 H32-C13-H33=107.9809 Si12-C14-H34=110.7375 Si12-C14-H35=111.4851 H34-C14-H35=107.3362 Si12-C14-H36=112.1464 H34-C14-H36=107.2311 H35-C14-H36=107.6709 Si12-C15-H37=111.8072 Si12-C15-H38=114.7831 H37-C15-H38=108.4547 Si12-C15-H39=108.3066 H37-C15-H39=106.1928 H38-C15-H39=106.837 N3-C16-H40=109.0883 N3-C16-H41=108.8289 H40-C16-H41=109.5929 N3-C16-H42=109.088 H40-C16-H42=110.5747 H41-C16-H42=109.6383 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.711396 0.396509 -1.249162 2 6 0 -3.056676 0.339739 -1.066790 3 7 0 -3.591587 -0.211137 0.043583 4 6 0 -2.780931 -0.710641 0.989634 5 6 0 -1.422238 -0.681024 0.857242 6 6 0 -0.828147 -0.133916 -0.288247 7 6 0 0.651696 0.000758 -0.459330 8 14 0 1.235763 1.782131 0.126046 9 6 0 -0.175418 3.017601 -0.069660 10 6 0 2.645745 2.305991 -1.000417 11 6 0 1.767787 1.807385 1.928324 12 14 0 1.690315 -1.597390 -0.109977 13 6 0 3.496889 -1.219275 -0.466003 14 6 0 1.069705 -2.901979 -1.320252 15 6 0 1.526691 -2.294854 1.639689 16 6 0 -5.077414 -0.256783 0.197536 17 1 0 -1.328425 0.840616 -2.142808 18 1 0 -3.744932 0.730076 -1.786252 19 1 0 -3.249637 -1.131894 1.852939 20 1 0 -0.826239 -1.084026 1.644269 21 1 0 0.848365 0.047782 -1.533855 22 1 0 0.189364 4.003644 0.213101 23 1 0 -1.021915 2.794101 0.574811 24 1 0 -0.536409 3.095515 -1.091875 25 1 0 2.939523 3.326829 -0.762749 26 1 0 2.348760 2.293952 -2.047368 27 1 0 3.529364 1.685040 -0.899816 28 1 0 2.070471 2.820065 2.189475 29 1 0 2.611157 1.157381 2.139792 30 1 0 0.955346 1.536887 2.598839 31 1 0 4.064194 -2.147990 -0.443121 32 1 0 3.946155 -0.553436 0.265724 33 1 0 3.640208 -0.781427 -1.450802 34 1 0 1.612614 -3.836153 -1.191640 35 1 0 1.207928 -2.586112 -2.352100 36 1 0 0.012762 -3.121452 -1.180657 37 1 0 0.702127 -3.000346 1.718098 38 1 0 1.414935 -1.549099 2.417095 39 1 0 2.430971 -2.857560 1.869780 40 1 0 -5.467684 0.748613 0.155385 41 1 0 -5.314827 -0.696885 1.152234 42 1 0 -5.495923 -0.859618 -0.593932 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5416216 0.3061108 0.2390522 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1419.6914179577 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.67317975 A.U. after 12 cycles Convg = 0.2900D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013393 -0.007294178 -0.000338020 2 6 0.000141089 0.000141658 0.000317662 3 7 -0.000098258 -0.000224910 -0.000252421 4 6 0.000056468 0.000173336 0.000245872 5 6 0.000317880 -0.000050800 -0.000643518 6 6 -0.000696949 0.007553152 0.000584740 7 6 -0.001793271 -0.005824858 -0.001230922 8 14 0.004495692 -0.002471744 -0.002872440 9 6 0.000028267 -0.000548115 0.000517029 10 6 -0.000349252 0.000012198 0.000255814 11 6 -0.000182788 -0.000487477 0.000997219 12 14 0.005030880 0.002624057 -0.000021147 13 6 -0.000762564 -0.000504196 0.000260562 14 6 -0.001575838 0.001061709 0.000678510 15 6 -0.000372000 -0.002441875 -0.000846972 16 6 0.000019229 -0.000026840 0.000049825 17 1 0.000187024 0.000137706 0.000162124 18 1 0.000003659 -0.000040824 0.000019844 19 1 -0.000019688 0.000070927 -0.000010424 20 1 0.000359262 0.000101796 -0.000861556 21 1 -0.006232296 0.004573421 0.003199030 22 1 0.000138355 -0.000114515 -0.000207948 23 1 -0.000278581 0.000084957 -0.000041880 24 1 -0.000005103 0.000101963 -0.000038422 25 1 0.000010910 -0.000020818 -0.000009984 26 1 -0.000076756 0.000049319 -0.000101515 27 1 0.000422628 -0.000034422 -0.000034063 28 1 0.000486056 0.000121663 -0.000117348 29 1 0.000300298 -0.001241969 -0.000333831 30 1 0.000570446 -0.000455440 0.000227851 31 1 -0.000022519 -0.000001113 -0.000036177 32 1 0.000092013 0.000575537 0.000475468 33 1 0.000079028 -0.000100837 -0.000307978 34 1 0.000093172 0.000516923 -0.000205154 35 1 -0.000124357 -0.000576866 -0.000061404 36 1 0.000210577 0.000026196 -0.000048352 37 1 -0.000553403 0.000795393 0.000675318 38 1 0.000248938 0.003172409 -0.000458073 39 1 -0.000090350 0.000549122 0.000435373 40 1 -0.000004839 -0.000014268 -0.000033048 41 1 -0.000005348 0.000027835 0.000002916 42 1 -0.000034319 0.000004788 0.000007441 ------------------------------------------------------------------- Cartesian Forces: Max 0.007553152 RMS 0.001590842 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.001157( 1) 3 N 2 -0.000273( 2) 1 -0.005496( 42) 4 C 3 0.001243( 3) 2 -0.001587( 43) 1 0.000906( 82) 0 5 C 4 0.001533( 4) 3 0.000338( 44) 2 0.000089( 83) 0 6 C 1 -0.001542( 5) 2 -0.007526( 45) 3 0.000857( 84) 0 7 C 6 -0.000776( 6) 1 0.007004( 46) 2 0.000470( 85) 0 8 Si 7 -0.004833( 7) 6 0.012553( 47) 1 0.027190( 86) 0 9 C 8 -0.000029( 8) 7 -0.001033( 48) 6 -0.000859( 87) 0 10 C 8 -0.000096( 9) 7 -0.000009( 49) 6 -0.000681( 88) 0 11 C 8 -0.000023( 10) 7 -0.011336( 50) 6 0.000717( 89) 0 12 Si 7 -0.002536( 11) 6 -0.000667( 51) 1 -0.024397( 90) 0 13 C 12 -0.000313( 12) 7 -0.001853( 52) 6 -0.000363( 91) 0 14 C 12 -0.000427( 13) 7 -0.004029( 53) 6 0.000992( 92) 0 15 C 12 -0.000603( 14) 7 -0.008251( 54) 6 -0.006798( 93) 0 16 C 3 0.000028( 15) 2 -0.000130( 55) 1 -0.000042( 94) 0 17 H 1 -0.000242( 16) 2 -0.000103( 56) 3 0.000243( 95) 0 18 H 2 0.000007( 17) 1 0.000038( 57) 6 0.000070( 96) 0 19 H 4 -0.000022( 18) 3 -0.000005( 58) 2 -0.000128( 97) 0 20 H 5 0.000702( 19) 4 0.001241( 59) 3 -0.000174( 98) 0 21 H 7 0.002522( 20) 6 -0.007937( 60) 1 0.013806( 99) 0 22 H 9 -0.000056( 21) 8 -0.000553( 61) 7 -0.000008( 100) 0 23 H 9 -0.000172( 22) 8 0.000486( 62) 7 -0.000067( 101) 0 24 H 9 -0.000041( 23) 8 0.000100( 63) 7 -0.000168( 102) 0 25 H 10 -0.000019( 24) 8 0.000019( 64) 7 0.000028( 103) 0 26 H 10 0.000031( 25) 8 0.000255( 65) 7 0.000091( 104) 0 27 H 10 0.000233( 26) 8 -0.000661( 66) 7 -0.000281( 105) 0 28 H 11 0.000065( 27) 8 0.001041( 67) 7 -0.000135( 106) 0 29 H 11 0.000935( 28) 8 -0.001390( 68) 7 -0.001206( 107) 0 30 H 11 0.000486( 29) 8 0.000170( 69) 7 0.001112( 108) 0 31 H 13 0.000007( 30) 12 0.000078( 70) 7 0.000035( 109) 0 32 H 13 0.000366( 31) 12 -0.001244( 71) 7 -0.000480( 110) 0 33 H 13 0.000012( 32) 12 0.000616( 72) 7 -0.000277( 111) 0 34 H 14 -0.000218( 33) 12 -0.001053( 73) 7 -0.000171( 112) 0 35 H 14 0.000232( 34) 12 0.001025( 74) 7 0.000426( 113) 0 36 H 14 -0.000037( 35) 12 -0.000191( 75) 7 -0.000368( 114) 0 37 H 15 -0.000056( 36) 12 -0.000650( 76) 7 -0.002170( 115) 0 38 H 15 0.002970( 37) 12 -0.001858( 77) 7 -0.001547( 116) 0 39 H 15 -0.000573( 38) 12 0.000519( 78) 7 0.000639( 117) 0 40 H 16 -0.000019( 39) 3 -0.000057( 79) 2 0.000024( 118) 0 41 H 16 -0.000003( 40) 3 0.000009( 80) 2 0.000054( 119) 0 42 H 16 0.000014( 41) 3 0.000009( 81) 2 -0.000063( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.027190085 RMS 0.004314850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 3 out of a maximum of 130 on scan point 11 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 2 3 Maximum step size ( 0.071) exceeded in linear search. -- Step size scaled by 0.500 Quartic linear search produced a step of 1.00000. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.56771 -0.00116 0.00034 0.00000 0.00034 2.56805 r2 2.55115 -0.00027 0.00009 0.00000 0.00009 2.55124 r3 2.53652 0.00124 0.00043 0.00000 0.00043 2.53694 r4 2.58033 0.00153 -0.00001 0.00000 -0.00001 2.58031 r5 2.66233 -0.00154 -0.00066 0.00000 -0.00066 2.66167 r6 2.82661 -0.00078 -0.00038 0.00000 -0.00038 2.82622 r7 3.71132 -0.00483 -0.00277 0.00000 -0.00277 3.70856 r8 3.56359 -0.00003 -0.00031 0.00000 -0.00031 3.56328 r9 3.55118 -0.00010 -0.00016 0.00000 -0.00016 3.55102 r10 3.55143 -0.00002 -0.00072 0.00000 -0.00072 3.55071 r11 3.66181 -0.00254 -0.00120 0.00000 -0.00120 3.66060 r12 3.55220 -0.00031 -0.00035 0.00000 -0.00035 3.55185 r13 3.56146 -0.00043 0.00000 0.00000 0.00000 3.56146 r14 3.57281 -0.00060 -0.00083 0.00000 -0.00083 3.57198 r15 2.82416 0.00003 0.00012 0.00000 0.00012 2.82428 r16 2.01989 -0.00024 0.00050 0.00000 0.00050 2.02038 r17 2.02093 0.00001 0.00001 0.00000 0.00001 2.02094 r18 2.01983 -0.00002 0.00000 0.00000 0.00000 2.01983 r19 2.01505 0.00070 0.00057 0.00000 0.00057 2.01562 r20 2.06620 0.00252 0.00064 0.00000 0.00064 2.06684 r21 2.05737 -0.00006 -0.00010 0.00000 -0.00010 2.05727 r22 2.05438 -0.00017 0.00024 0.00000 0.00024 2.05462 r23 2.05391 -0.00004 0.00015 0.00000 0.00015 2.05405 r24 2.05703 -0.00002 0.00004 0.00000 0.00004 2.05706 r25 2.05664 0.00003 -0.00005 0.00000 -0.00005 2.05659 r26 2.04971 0.00023 0.00004 0.00000 0.00004 2.04975 r27 2.05740 0.00006 0.00008 0.00000 0.00008 2.05748 r28 2.05146 0.00093 0.00007 0.00000 0.00007 2.05153 r29 2.05522 0.00049 0.00019 0.00000 0.00019 2.05541 r30 2.05700 0.00001 -0.00004 0.00000 -0.00004 2.05696 r31 2.05330 0.00037 0.00027 0.00000 0.00027 2.05357 r32 2.05458 0.00001 -0.00003 0.00000 -0.00003 2.05455 r33 2.05622 -0.00022 -0.00008 0.00000 -0.00008 2.05614 r34 2.05588 0.00023 0.00005 0.00000 0.00005 2.05594 r35 2.05693 -0.00004 0.00011 0.00000 0.00011 2.05704 r36 2.05605 -0.00006 0.00015 0.00000 0.00015 2.05620 r37 2.04667 0.00297 -0.00104 0.00000 -0.00104 2.04563 r38 2.05911 -0.00057 0.00086 0.00000 0.00086 2.05997 r39 2.03960 -0.00002 0.00002 0.00000 0.00002 2.03962 r40 2.03662 0.00000 0.00002 0.00000 0.00002 2.03664 r41 2.03966 0.00001 -0.00005 0.00000 -0.00005 2.03962 a1 2.11734 -0.00550 -0.00022 0.00000 -0.00022 2.11711 a2 2.08548 -0.00159 0.00067 0.00000 0.00067 2.08614 a3 2.12298 0.00034 -0.00026 0.00000 -0.00026 2.12272 a4 2.10998 -0.00753 -0.00109 0.00000 -0.00109 2.10888 a5 2.10406 0.00700 0.00168 0.00000 0.00168 2.10573 a6 1.91963 0.01255 -0.00470 0.00000 -0.00470 1.91493 a7 1.91853 -0.00103 -0.00672 0.00000 -0.00672 1.91181 a8 1.87268 -0.00001 0.00113 0.00000 0.00113 1.87381 a9 1.96299 -0.01134 0.00221 0.00000 0.00221 1.96521 a10 2.02129 -0.00067 -0.00478 0.00000 -0.00478 2.01651 a11 1.89134 -0.00185 -0.00109 0.00000 -0.00109 1.89025 a12 1.85316 -0.00403 -0.00307 0.00000 -0.00307 1.85009 a13 2.00944 -0.00825 0.00177 0.00000 0.00177 2.01121 a14 2.08418 -0.00013 -0.00017 0.00000 -0.00017 2.08401 a15 2.07637 -0.00010 0.00116 0.00000 0.00116 2.07753 a16 2.13133 0.00004 0.00031 0.00000 0.00031 2.13163 a17 2.03880 0.00000 -0.00017 0.00000 -0.00017 2.03862 a18 2.06736 0.00124 0.00160 0.00000 0.00160 2.06896 a19 1.86945 -0.00794 -0.00375 0.00000 -0.00375 1.86569 a20 1.89197 -0.00055 0.00196 0.00000 0.00196 1.89393 a21 1.96760 0.00049 -0.00232 0.00000 -0.00232 1.96528 a22 1.97482 0.00010 0.00006 0.00000 0.00006 1.97488 a23 1.91033 0.00002 -0.00011 0.00000 -0.00011 1.91022 a24 1.94853 0.00026 0.00093 0.00000 0.00093 1.94946 a25 1.97801 -0.00066 -0.00101 0.00000 -0.00101 1.97700 a26 1.89783 0.00104 0.00066 0.00000 0.00066 1.89849 a27 1.98089 -0.00139 -0.00066 0.00000 -0.00066 1.98023 a28 1.95673 0.00017 -0.00066 0.00000 -0.00066 1.95607 a29 1.90211 0.00008 0.00151 0.00000 0.00151 1.90362 a30 1.97479 -0.00124 -0.00164 0.00000 -0.00164 1.97315 a31 1.95978 0.00062 -0.00013 0.00000 -0.00013 1.95966 a32 1.93273 -0.00105 0.00070 0.00000 0.00070 1.93343 a33 1.94578 0.00103 -0.00010 0.00000 -0.00010 1.94568 a34 1.95732 -0.00019 -0.00057 0.00000 -0.00057 1.95675 a35 1.95140 -0.00065 -0.00114 0.00000 -0.00114 1.95026 a36 2.00334 -0.00186 -0.00117 0.00000 -0.00117 2.00218 a37 1.89031 0.00052 0.00179 0.00000 0.00179 1.89210 a38 1.90395 -0.00006 0.00004 0.00000 0.00004 1.90399 a39 1.89942 0.00001 0.00004 0.00000 0.00004 1.89947 a40 1.90394 0.00001 -0.00013 0.00000 -0.00013 1.90381 d1 0.00289 0.00091 -0.00045 0.00000 -0.00045 0.00244 d2 -0.00401 0.00009 0.00151 0.00000 0.00151 -0.00251 d3 0.01298 0.00086 -0.00116 0.00000 -0.00116 0.01182 d4 3.20191 0.00047 0.00189 0.00000 0.00189 3.20380 d6 5.80885 -0.00086 -0.01276 0.00000 -0.01276 5.79608 d7 3.75372 -0.00068 -0.01211 0.00000 -0.01211 3.74161 d8 1.61798 0.00072 -0.01366 0.00000 -0.01366 1.60431 d10 3.09427 -0.00036 0.00252 0.00000 0.00252 3.09679 d11 1.04226 0.00099 0.00371 0.00000 0.00371 1.04597 d12 5.23897 -0.00680 0.00692 0.00000 0.00692 5.24589 d13 3.14646 -0.00004 -0.00126 0.00000 -0.00126 3.14520 d14 3.14110 0.00024 -0.00048 0.00000 -0.00048 3.14061 d15 3.14901 0.00007 -0.00086 0.00000 -0.00086 3.14814 d16 3.13618 -0.00013 0.00122 0.00000 0.00122 3.13740 d17 3.13170 -0.00017 0.00129 0.00000 0.00129 3.13298 d18 5.78575 0.01381 0.04223 0.00000 0.04223 5.82798 d19 3.19109 -0.00001 0.00794 0.00000 0.00794 3.19903 d20 1.12606 -0.00007 0.00822 0.00000 0.00822 1.13428 d21 5.25725 -0.00017 0.01021 0.00000 0.01021 5.26745 d22 3.05567 0.00003 -0.00576 0.00000 -0.00576 3.04991 d23 0.98915 0.00009 -0.00636 0.00000 -0.00636 0.98279 d24 5.14444 -0.00028 -0.00662 0.00000 -0.00662 5.13782 d25 3.14926 -0.00013 0.00348 0.00000 0.00348 3.15274 d26 1.07067 -0.00121 0.00331 0.00000 0.00331 1.07399 d27 5.20898 0.00111 0.00338 0.00000 0.00338 5.21236 d28 3.31292 0.00003 0.00166 0.00000 0.00166 3.31458 d29 1.23662 -0.00048 0.00144 0.00000 0.00144 1.23806 d30 5.38087 -0.00028 0.00278 0.00000 0.00278 5.38365 d31 3.13488 -0.00017 -0.00054 0.00000 -0.00054 3.13434 d32 1.05033 0.00043 -0.00085 0.00000 -0.00085 1.04948 d33 5.22474 -0.00037 -0.00051 0.00000 -0.00051 5.22423 d34 1.55152 -0.00217 -0.01706 0.00000 -0.01706 1.53446 d35 -0.61400 -0.00155 -0.01508 0.00000 -0.01508 -0.62908 d36 3.58768 0.00064 -0.01682 0.00000 -0.01682 3.57086 d37 -1.02180 0.00002 -0.00849 0.00000 -0.00849 -1.03029 d38 3.17516 0.00005 -0.00880 0.00000 -0.00880 3.16636 d39 1.08798 -0.00006 -0.00843 0.00000 -0.00843 1.07955 d5 7.69827 0.02719 0.03297 0.00000 0.03297 7.73124 d9 3.92699 -0.02440 0.00000 0.00000 0.00000 3.92699 Item Value Threshold Converged? Maximum Force 0.027190 0.002500 NO RMS Force 0.003711 0.001667 NO Maximum Displacement 0.042233 0.010000 NO RMS Displacement 0.006482 0.006667 YES Predicted change in Energy=-1.316361D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.358953( 1) 3 3 N 2 1.350057( 2) 1 121.302( 42) 4 4 C 3 1.342493( 3) 2 119.527( 43) 1 0.140( 82) 0 5 5 C 4 1.365443( 4) 3 121.623( 44) 2 -0.144( 83) 0 6 6 C 1 1.408494( 5) 2 120.830( 45) 3 0.677( 84) 0 7 7 C 6 1.495573( 6) 1 120.650( 46) 2 183.564( 85) 0 8 8 Si 7 1.962483( 7) 6 109.717( 47) 1 442.967( 86) 0 9 9 C 8 1.885606( 8) 7 109.538( 48) 6 332.091( 87) 0 10 10 C 8 1.879118( 9) 7 107.361( 49) 6 214.379( 88) 0 11 11 C 8 1.878952( 10) 7 112.598( 50) 6 91.920( 89) 0 12 12 Si 7 1.937109( 11) 6 115.537( 51) 1 225.000( 90) 0 13 13 C 12 1.879558( 12) 7 108.303( 52) 6 177.433( 91) 0 14 14 C 12 1.884642( 13) 7 106.002( 53) 6 59.930( 92) 0 15 15 C 12 1.890212( 14) 7 115.234( 54) 6 300.567( 93) 0 16 16 C 3 1.494543( 15) 2 119.405( 55) 1 180.207( 94) 0 17 17 H 1 1.069141( 16) 2 119.034( 56) 3 179.944( 95) 0 18 18 H 2 1.069437( 17) 1 122.134( 57) 6 180.375( 96) 0 19 19 H 4 1.068848( 18) 3 116.805( 58) 2 179.760( 97) 0 20 20 H 5 1.066619( 19) 4 118.542( 59) 3 179.507( 98) 0 21 21 H 7 1.093724( 20) 6 106.896( 60) 1 333.919( 99) 0 22 22 H 9 1.088662( 21) 8 108.514( 61) 7 183.291(100) 0 23 23 H 9 1.087256( 22) 8 112.602( 62) 7 64.989(101) 0 24 24 H 9 1.086957( 23) 8 113.152( 63) 7 301.803(102) 0 25 25 H 10 1.088552( 24) 8 109.448( 64) 7 174.747(103) 0 26 26 H 10 1.088299( 25) 8 111.696( 65) 7 56.310(104) 0 27 27 H 10 1.084679( 26) 8 113.274( 66) 7 294.375(105) 0 28 28 H 11 1.088772( 27) 8 108.775( 67) 7 180.639(106) 0 29 29 H 11 1.085621( 28) 8 113.459( 68) 7 61.535(107) 0 30 30 H 11 1.087676( 29) 8 112.075( 69) 7 298.646(108) 0 31 31 H 13 1.088495( 30) 12 109.069( 70) 7 189.912(109) 0 32 32 H 13 1.086703( 31) 12 113.053( 71) 7 70.936(110) 0 33 33 H 13 1.087220( 32) 12 112.280( 72) 7 308.460(111) 0 34 34 H 14 1.088064( 33) 12 110.778( 73) 7 179.584(112) 0 35 35 H 14 1.087955( 34) 12 111.479( 74) 7 60.131(113) 0 36 36 H 14 1.088539( 35) 12 112.114( 75) 7 299.326(114) 0 37 37 H 15 1.088093( 36) 12 111.742( 76) 7 87.918(115) 0 38 38 H 15 1.082499( 37) 12 114.716( 77) 7 -36.044(116) 0 39 39 H 15 1.090092( 38) 12 108.409( 78) 7 204.595(117) 0 40 40 H 16 1.079318( 39) 3 109.091( 79) 2 -59.031(118) 0 41 41 H 16 1.077742( 40) 3 108.831( 80) 2 181.419(119) 0 42 42 H 16 1.079319( 41) 3 109.080( 81) 2 61.854(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.358953 3 7 0 1.153547 0.000000 2.060368 4 6 0 2.325769 0.002853 1.406016 5 6 0 2.384188 0.002858 0.041823 6 6 0 1.209376 -0.014292 -0.721846 7 6 0 1.206883 0.065726 -2.215275 8 14 0 1.059846 1.940148 -2.777647 9 6 0 0.144043 2.925079 -1.456009 10 6 0 0.045408 1.973172 -4.359074 11 6 0 2.735506 2.750078 -3.035787 12 14 0 2.386287 -1.176338 -3.120081 13 6 0 2.164879 -0.956910 -4.973609 14 6 0 1.812417 -2.899111 -2.615502 15 6 0 4.216929 -1.017699 -2.676811 16 6 0 1.104080 -0.004696 3.554085 17 1 0 -0.934786 -0.000915 -0.518879 18 1 0 -0.905598 0.004771 1.927781 19 1 0 3.211620 0.006726 2.004086 20 1 0 3.342063 0.013262 -0.427265 21 1 0 0.247221 -0.335375 -2.553503 22 1 0 0.020333 3.947070 -1.810147 23 1 0 0.692327 2.976942 -0.518555 24 1 0 -0.850690 2.539380 -1.248122 25 1 0 -0.136623 3.005819 -4.651394 26 1 0 -0.926572 1.502792 -4.223460 27 1 0 0.536485 1.484290 -5.193559 28 1 0 2.581856 3.785901 -3.333926 29 1 0 3.328332 2.278352 -3.813350 30 1 0 3.325995 2.767783 -2.122524 31 1 0 2.684256 -1.761195 -5.491484 32 1 0 2.576287 -0.021593 -5.343538 33 1 0 1.120747 -1.005878 -5.272671 34 1 0 2.423459 -3.663980 -3.090356 35 1 0 0.780990 -3.078103 -2.911755 36 1 0 1.879214 -3.054703 -1.540213 37 1 0 4.475208 -1.620917 -1.808845 38 1 0 4.554134 -0.004002 -2.502122 39 1 0 4.806986 -1.409410 -3.505482 40 1 0 0.566201 0.867819 3.892215 41 1 0 2.111698 0.021281 3.935607 42 1 0 0.613182 -0.906050 3.888015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358953 0.000000 3 N 2.361310 1.350057 0.000000 4 C 2.717736 2.326246 1.342493 0.000000 5 C 2.384556 2.723819 2.364108 1.365443 0.000000 6 C 1.408494 2.406765 2.782811 2.403003 1.401309 7 C 2.523555 3.773061 4.276481 3.790726 2.546466 8 Si 3.550039 4.690300 5.213382 4.781078 3.668295 9 C 3.270596 4.062123 4.684025 4.635786 3.975062 10 C 4.785081 6.049075 6.806660 6.505264 5.359097 11 C 4.925640 5.861712 6.003026 5.238773 4.140329 12 Si 4.100371 5.209595 5.453482 4.677574 3.374632 13 C 5.508100 6.760452 7.170446 6.453421 5.111146 14 C 4.304713 5.242709 5.541003 4.985733 3.976145 15 C 5.097403 5.924997 5.732441 4.613837 3.433868 16 C 3.721630 2.457157 1.494543 2.471190 3.738277 17 H 1.069141 2.097637 3.318682 3.786351 3.366005 18 H 2.129899 1.069437 2.063415 3.273220 3.792035 19 H 3.785619 3.275781 2.058853 1.068848 2.129586 20 H 3.369290 3.789477 3.313321 2.096158 1.066619 21 H 2.587271 3.934578 4.713991 4.484701 3.378867 22 H 4.342396 5.061914 5.643086 5.587091 4.957258 23 H 3.100064 3.586995 3.965570 3.900937 3.467216 24 H 2.954646 3.737508 4.627259 4.854720 4.308403 25 H 5.539772 6.721449 7.466407 7.195372 6.115435 26 H 4.577612 5.854934 6.787619 6.672221 5.603889 27 H 5.428074 6.739907 7.429895 6.996469 5.746118 28 H 5.666929 6.559126 6.743257 6.069932 5.074068 29 H 5.550705 6.559070 6.664919 5.781420 4.575111 30 H 4.819540 5.553696 5.465961 4.593025 3.635410 31 H 6.361087 7.565416 7.904135 7.128526 5.815446 32 H 5.932211 7.180606 7.539395 6.754246 5.388842 33 H 5.483514 6.800463 7.401778 6.861084 5.554969 34 H 5.371052 6.252539 6.447277 5.802807 4.822633 35 H 4.308477 5.321992 5.859652 5.524651 4.559187 36 H 3.903193 4.611705 4.777236 4.269464 3.479442 37 H 5.091835 5.717500 5.350851 4.194288 3.230168 38 H 5.196226 5.970599 5.690371 4.498800 3.343706 39 H 6.114078 6.982569 6.805346 5.680998 4.521927 40 H 4.027783 2.736990 2.110391 3.166296 4.344968 41 H 4.466399 3.331496 2.105950 2.538700 3.903350 42 H 4.039007 2.755553 2.110264 3.149504 4.330793 6 7 8 9 10 6 C 0.000000 7 C 1.495573 0.000000 8 Si 2.840513 1.962483 0.000000 9 C 3.211515 3.143567 1.885606 0.000000 10 C 4.305144 3.095683 1.879118 3.056737 0.000000 11 C 3.914733 3.196197 1.878952 3.040067 3.096982 12 Si 2.913245 1.937109 3.404291 4.961694 4.115123 13 C 4.458587 3.093856 3.799512 5.614902 3.668132 14 C 3.503109 3.052395 4.900111 6.168394 5.468227 15 C 3.724794 3.232213 4.327379 5.798642 5.401565 16 C 4.277238 5.770705 6.623836 5.882711 8.225013 17 H 2.153788 2.732937 3.584454 3.256305 4.427742 18 H 3.390281 4.650936 5.454330 4.591294 6.656093 19 H 3.382326 4.671773 5.588670 5.468004 7.374390 20 H 2.153112 2.785449 3.800751 4.445708 5.492568 21 H 2.093753 1.093724 2.426645 3.441758 2.937722 22 H 4.276752 4.078831 2.458532 1.088662 3.223962 23 H 3.042391 3.408637 2.512670 1.087256 4.021896 24 H 3.322962 3.359755 2.519657 1.086957 3.286580 25 H 5.135574 4.047694 2.465384 3.208703 1.088552 26 H 4.373227 3.263372 2.495498 3.290578 1.088299 27 H 4.763900 3.366293 2.513631 4.024819 1.084679 28 H 4.811250 4.120877 2.456169 3.195390 3.281841 29 H 4.393585 3.456892 2.516564 4.014351 3.341936 30 H 3.765888 3.435163 2.499920 3.254812 4.049174 31 H 5.289271 4.031602 4.868630 6.685724 4.710771 32 H 4.819599 3.415980 3.568168 5.450832 3.369511 33 H 4.658444 3.240898 3.861078 5.565364 3.296324 34 H 4.517085 4.019519 5.776113 7.161182 6.248380 35 H 3.790270 3.248096 5.027782 6.209918 5.305770 36 H 3.219085 3.262639 5.210676 6.227013 6.048830 37 H 3.798483 3.700257 5.028366 6.288844 6.248542 38 H 3.789049 3.360243 4.008203 5.396552 5.261758 39 H 4.757918 4.098951 5.078420 6.688136 5.902805 40 H 4.741451 6.193163 6.773525 5.745784 8.341272 41 H 4.744188 6.217235 7.060894 6.432202 8.768190 42 H 4.733022 6.208621 7.261639 6.592134 8.753672 11 12 13 14 15 11 C 0.000000 12 Si 3.942816 0.000000 13 C 4.221674 1.879558 0.000000 14 C 5.739518 1.884642 3.075230 0.000000 15 C 4.064434 1.890212 3.080566 3.053711 0.000000 16 C 7.326441 6.896469 8.646014 6.851510 7.038471 17 H 5.232001 4.379200 5.510578 4.510266 5.677208 18 H 6.740279 6.141045 7.614581 6.038341 6.963332 19 H 5.757863 5.323336 7.121270 5.634027 4.896008 20 H 3.829159 3.095143 4.795440 3.950965 2.624639 21 H 3.993017 2.367241 3.149703 3.004401 4.029808 22 H 3.210475 5.793356 6.217362 7.122525 6.558312 23 H 3.250001 5.185284 6.122998 6.338753 5.747873 24 H 4.012598 5.271509 5.932702 6.207983 6.354111 25 H 3.305256 5.118636 4.593905 6.543073 6.248287 26 H 4.046864 4.401161 4.021185 5.428106 5.933009 27 H 3.330750 3.847079 2.942703 5.242955 5.112693 28 H 1.088772 4.970693 5.035542 6.767389 5.116623 29 H 1.085621 3.647321 3.628601 5.526207 3.597955 30 H 1.087676 4.175435 4.832206 5.886224 3.928215 31 H 5.136600 2.460568 1.088495 3.213444 3.290024 32 H 3.610156 2.512628 1.086703 4.038043 3.285630 33 H 4.660290 2.502857 1.087220 3.335159 4.040417 34 H 6.421876 2.488097 3.307829 1.088064 3.223407 35 H 6.148431 2.497417 3.265861 1.087955 4.013246 36 H 6.055201 2.506264 4.033676 1.088539 3.302446 37 H 4.861846 2.506109 3.974199 3.061851 1.088093 38 H 3.343227 2.540827 3.567186 3.988925 1.082499 39 H 4.670437 2.462243 3.056286 3.461029 1.090092 40 H 7.499733 7.527522 9.191749 7.621890 7.748232 41 H 7.512376 7.161872 8.962913 7.178809 7.016805 42 H 8.112371 7.233972 8.996595 6.906967 7.489753 16 17 18 19 20 16 C 0.000000 17 H 4.554781 0.000000 18 H 2.585296 2.446841 0.000000 19 H 2.616171 4.853668 4.117925 0.000000 20 H 4.567279 4.277854 4.856844 2.434857 0.000000 21 H 6.176260 2.376699 4.639677 5.447597 3.771006 22 H 6.750255 4.262183 5.511005 6.344998 5.331144 23 H 5.064198 3.393394 4.167940 4.640338 3.976535 24 H 5.775348 2.644232 4.063696 5.787362 4.963291 25 H 8.827934 5.172541 7.272080 8.031233 6.236980 26 H 8.178403 3.998139 6.331057 7.625299 5.903477 27 H 8.891598 5.120850 7.414989 7.819568 5.723002 28 H 7.999821 5.884830 7.358318 6.570627 4.822799 29 H 8.027372 5.850023 7.487051 6.246317 4.073868 30 H 6.696822 5.328378 6.476541 4.966430 3.234431 31 H 9.349040 6.397097 8.429186 7.719277 5.406267 32 H 9.018613 5.967026 8.062029 7.375096 4.975678 33 H 8.883370 5.275765 7.548112 7.638607 5.426864 34 H 7.699332 5.595386 7.051528 6.328398 4.632278 35 H 7.166401 4.258970 5.980785 6.292029 4.721051 36 H 5.987925 4.276370 5.398383 4.869262 3.576449 37 H 6.537407 5.792793 6.749689 4.334088 2.421430 38 H 6.969973 5.836223 7.030846 4.701955 2.403008 39 H 8.094579 6.623564 8.009611 5.908128 3.693970 40 H 1.079318 4.739770 2.601931 3.362254 5.205150 41 H 1.077742 5.396666 3.624322 2.222793 4.533046 42 H 1.079319 4.757750 2.641742 3.336799 5.187829 21 22 23 24 25 21 H 0.000000 22 H 4.352401 0.000000 23 H 3.912873 1.749553 0.000000 24 H 3.342700 1.748183 1.761996 0.000000 25 H 3.963844 2.997210 4.215252 3.508520 0.000000 26 H 2.746890 3.563033 4.303519 3.151652 1.751067 27 H 3.219433 4.216536 4.909986 4.313229 1.749877 28 H 4.800468 2.984842 3.485836 4.205564 3.119997 29 H 4.232261 4.211924 4.276942 4.910474 3.638330 30 H 4.392514 3.523592 3.090739 4.273341 4.294365 31 H 4.074780 7.296096 7.151765 6.999779 5.602458 32 H 3.647918 5.896443 5.985063 5.922431 4.123611 33 H 2.933683 6.142611 6.216753 5.714228 4.249785 34 H 4.012958 8.083442 7.328903 7.252279 7.312802 35 H 2.817056 7.151586 6.511438 6.081625 6.393939 36 H 3.329399 7.249353 6.231631 6.231489 7.104433 37 H 4.481407 7.130806 6.092236 6.781421 7.124308 38 H 4.319947 6.053524 5.266320 6.103559 5.973407 39 H 4.780300 7.380927 6.715075 7.259333 6.726562 40 H 6.564808 6.503591 4.890726 5.587913 8.835059 41 H 6.761067 7.266313 5.530832 6.479785 9.364774 42 H 6.477094 7.508215 5.873819 6.355613 9.422655 26 27 28 29 30 26 H 0.000000 27 H 1.755554 0.000000 28 H 4.279360 3.597109 0.000000 29 H 4.344409 3.214019 1.749222 0.000000 30 H 4.909018 4.342807 1.748657 1.760239 0.000000 31 H 5.029868 3.903184 5.952799 4.421415 5.680965 32 H 3.980998 2.539876 4.305297 2.863004 4.326386 33 H 3.403789 2.559014 5.371658 4.217726 5.387676 34 H 6.261163 5.872718 7.455544 6.054158 6.566494 35 H 5.061712 5.107038 7.108860 5.999453 6.424509 36 H 5.986903 5.979323 7.106684 5.975665 6.027736 37 H 6.690826 6.050796 5.928265 4.531850 4.547502 38 H 5.938987 5.059679 4.352602 2.903627 3.055358 39 H 6.470711 5.427733 5.654369 3.985071 4.642720 40 H 8.276216 9.106713 8.049545 8.306306 6.885013 41 H 8.831553 9.378878 8.199970 8.162163 6.761563 42 H 8.600546 9.391197 8.834393 8.764901 7.548707 31 32 33 34 35 31 H 0.000000 32 H 1.749217 0.000000 33 H 1.750126 1.758532 0.000000 34 H 3.074739 4.285694 3.677644 0.000000 35 H 3.465785 4.298711 3.159664 1.752957 0.000000 36 H 4.234831 4.914361 4.324835 1.752245 1.757205 37 H 4.097441 4.319467 4.860944 3.166394 4.121535 38 H 3.939601 3.462056 4.524139 4.275655 4.884108 39 H 2.928130 3.206323 4.107816 3.307056 4.398374 40 H 9.972546 9.493716 9.370880 8.528945 7.868319 41 H 9.611196 9.290867 9.318230 7.939930 7.633042 42 H 9.643423 9.479326 9.175279 7.718869 7.140227 36 37 38 39 40 36 H 0.000000 37 H 2.977766 0.000000 38 H 4.169800 1.761044 0.000000 39 H 3.891159 1.741663 1.745232 0.000000 40 H 6.827991 7.346851 7.586253 8.825868 0.000000 41 H 6.284929 6.425085 6.885527 8.042466 1.762688 42 H 5.973710 6.919573 7.561656 8.514996 1.774496 41 42 41 H 0.000000 42 H 1.762884 0.000000 Interatomic angles: C1-C2-N3=121.3017 C2-N3-C4=119.5273 N3-C4-C5=121.6229 C2-C1-C6=120.8302 C1-C6-C7=120.6496 C6-C7-Si8=109.7172 C7-Si8-C9=109.5384 C7-Si8-C10=107.3614 C9-Si8-C10=108.5721 C7-Si8-C11=112.598 C9-Si8-C11=107.7142 C10-Si8-C11=110.9924 C6-C7-Si12=115.5374 Si8-C7-Si12=121.6137 C7-Si12-C13=108.3032 C7-Si12-C14=106.0023 C13-Si12-C14=109.5647 C7-Si12-C15=115.2336 C13-Si12-C15=109.6059 C14-Si12-C15=107.989 C2-N3-C16=119.4048 C4-N3-C16=121.0679 C2-C1-H17=119.0337 C6-C1-H17=120.1321 C1-C2-H18=122.1336 N3-C2-H18=116.564 N3-C4-H19=116.8046 C5-C4-H19=121.5724 C4-C5-H20=118.5424 C6-C7-H21=106.8964 Si8-C7-H21=101.2982 Si12-C7-H21= 98.8952 Si8-C9-H22=108.5142 Si8-C9-H23=112.6024 H22-C9-H23=107.0378 Si8-C9-H24=113.1523 H22-C9-H24=106.9378 H23-C9-H24=108.2714 Si8-C10-H25=109.4476 Si8-C10-H26=111.696 H25-C10-H26=107.1054 Si8-C10-H27=113.2739 H25-C10-H27=107.2583 H26-C10-H27=107.7829 Si8-C11-H28=108.7753 Si8-C11-H29=113.4587 H28-C11-H29=107.1171 Si8-C11-H30=112.0746 H28-C11-H30=106.9207 H29-C11-H30=108.18 Si12-C13-H31=109.0694 Si12-C13-H32=113.0531 H31-C13-H32=107.0593 Si12-C13-H33=112.28 H31-C13-H33=107.103 H32-C13-H33=107.9813 Si12-C14-H34=110.7776 Si12-C14-H35=111.4792 H34-C14-H35=107.3326 Si12-C14-H36=112.1138 H34-C14-H36=107.2276 H35-C14-H36=107.6768 Si12-C15-H37=111.7419 Si12-C15-H38=114.7163 H37-C15-H38=108.4499 Si12-C15-H39=108.4094 H37-C15-H39=106.1826 H38-C15-H39=106.8913 N3-C16-H40=109.0906 N3-C16-H41=108.8314 H40-C16-H41=109.6052 N3-C16-H42=109.0805 H40-C16-H42=110.58 H41-C16-H42=109.6232 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.715419 0.377412 -1.270847 2 6 0 -3.059399 0.321317 -1.077650 3 7 0 -3.584820 -0.210027 0.046743 4 6 0 -2.766616 -0.690974 0.996227 5 6 0 -1.408932 -0.660101 0.854180 6 6 0 -0.825478 -0.132348 -0.305443 7 6 0 0.653153 0.002338 -0.485025 8 14 0 1.235208 1.775132 0.123050 9 6 0 -0.180586 3.005107 -0.072391 10 6 0 2.652070 2.311912 -0.988460 11 6 0 1.755379 1.784323 1.928541 12 14 0 1.688665 -1.590870 -0.108473 13 6 0 3.495015 -1.220616 -0.472822 14 6 0 1.062439 -2.910942 -1.298903 15 6 0 1.521318 -2.263791 1.649957 16 6 0 -5.069413 -0.254363 0.213107 17 1 0 -1.338636 0.805124 -2.175368 18 1 0 -3.753937 0.696530 -1.799126 19 1 0 -3.228781 -1.097983 1.869830 20 1 0 -0.805027 -1.048554 1.642900 21 1 0 0.837542 0.073566 -1.560738 22 1 0 0.177410 3.992612 0.213717 23 1 0 -1.026424 2.774261 0.570565 24 1 0 -0.541020 3.082917 -1.094892 25 1 0 2.940690 3.331846 -0.740715 26 1 0 2.364293 2.306647 -2.038008 27 1 0 3.536649 1.692866 -0.884395 28 1 0 2.053974 2.794993 2.202057 29 1 0 2.598939 1.134041 2.138573 30 1 0 0.938759 1.505377 2.590629 31 1 0 4.062637 -2.148677 -0.436357 32 1 0 3.944496 -0.543454 0.248524 33 1 0 3.637240 -0.797566 -1.464209 34 1 0 1.601879 -3.845256 -1.157681 35 1 0 1.200455 -2.610464 -2.335392 36 1 0 0.004813 -3.124333 -1.154652 37 1 0 0.685359 -2.954538 1.739328 38 1 0 1.423336 -1.506311 2.417047 39 1 0 2.417038 -2.838805 1.885210 40 1 0 -5.460247 0.750529 0.164452 41 1 0 -5.299096 -0.685588 1.173742 42 1 0 -5.494028 -0.864880 -0.569134 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5443389 0.3066450 0.2401885 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1421.3434503125 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.67449619 A.U. after 12 cycles Convg = 0.3049D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000117423 -0.007053407 -0.000096955 2 6 0.000194341 0.000118459 0.000029939 3 7 -0.000066451 -0.000241940 -0.000043967 4 6 0.000116103 0.000248084 -0.000041070 5 6 0.000476177 -0.000402124 0.000237983 6 6 -0.000332844 0.007673628 -0.000336346 7 6 -0.001762441 -0.003767386 0.000402166 8 14 0.003373026 -0.001996605 -0.002532634 9 6 0.000163088 -0.000177345 0.000427885 10 6 -0.000259378 0.000011443 0.000242405 11 6 -0.000056864 -0.000534616 0.001082708 12 14 0.002336627 0.000740388 -0.000500849 13 6 -0.000262295 -0.000269707 0.000173326 14 6 -0.001294868 0.000778817 0.000465142 15 6 -0.000397609 -0.002405074 -0.000719391 16 6 -0.000014264 -0.000073640 -0.000003495 17 1 0.000274961 0.000159784 0.000327852 18 1 -0.000002127 -0.000027612 0.000002568 19 1 -0.000018800 0.000099421 -0.000015204 20 1 0.000090612 0.000274048 -0.000446778 21 1 -0.003724972 0.003031908 0.001743570 22 1 0.000058821 -0.000085481 -0.000173819 23 1 -0.000360649 0.000127268 -0.000053565 24 1 0.000040338 0.000059977 -0.000095697 25 1 0.000009223 -0.000024885 -0.000005750 26 1 -0.000031483 0.000042214 -0.000079911 27 1 0.000348037 -0.000097784 -0.000081242 28 1 0.000435784 0.000033063 -0.000095804 29 1 0.000332372 -0.001134793 -0.000306627 30 1 0.000608069 -0.000420068 0.000124821 31 1 -0.000003160 0.000024777 -0.000036658 32 1 0.000050144 0.000440113 0.000301830 33 1 0.000036722 -0.000044202 -0.000175794 34 1 0.000094862 0.000392527 -0.000180425 35 1 -0.000083586 -0.000462604 -0.000042406 36 1 0.000194214 0.000027095 -0.000077148 37 1 -0.000544718 0.000766677 0.000499413 38 1 0.000659939 0.003419368 -0.000494849 39 1 -0.000497481 0.000723182 0.000564674 40 1 -0.000004062 -0.000014929 -0.000021293 41 1 -0.000015733 0.000036702 -0.000003764 42 1 -0.000042252 0.000005258 0.000035154 ------------------------------------------------------------------- Cartesian Forces: Max 0.007673628 RMS 0.001292804 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000270( 1) 3 N 2 0.000288( 2) 1 -0.000174( 42) 4 C 3 0.000710( 3) 2 0.000937( 43) 1 0.000639( 82) 0 5 C 4 0.000233( 4) 3 0.000710( 44) 2 -0.000319( 83) 0 6 C 1 -0.000838( 5) 2 -0.002321( 45) 3 0.000716( 84) 0 7 C 6 -0.000417( 6) 1 0.004709( 46) 2 0.000158( 85) 0 8 Si 7 -0.003915( 7) 6 0.011780( 47) 1 0.025115( 86) 0 9 C 8 0.000082( 8) 7 0.000213( 48) 6 -0.000924( 87) 0 10 C 8 -0.000101( 9) 7 -0.000271( 49) 6 -0.000710( 88) 0 11 C 8 0.000180( 10) 7 -0.011180( 50) 6 0.000577( 89) 0 12 Si 7 -0.002369( 11) 6 0.002199( 51) 1 -0.017466( 90) 0 13 C 12 -0.000220( 12) 7 -0.001214( 52) 6 0.000681( 91) 0 14 C 12 -0.000297( 13) 7 -0.002776( 53) 6 0.001003( 92) 0 15 C 12 -0.000580( 14) 7 -0.008474( 54) 6 -0.007541( 93) 0 16 C 3 0.000009( 15) 2 -0.000237( 55) 1 0.000024( 94) 0 17 H 1 -0.000400( 16) 2 -0.000309( 56) 3 0.000282( 95) 0 18 H 2 0.000003( 17) 1 0.000002( 57) 6 0.000047( 96) 0 19 H 4 -0.000024( 18) 3 0.000004( 58) 2 -0.000179( 97) 0 20 H 5 0.000281( 19) 4 0.000726( 59) 3 -0.000484( 98) 0 21 H 7 0.001617( 20) 6 -0.004412( 60) 1 0.008605( 99) 0 22 H 9 -0.000030( 21) 8 -0.000402( 61) 7 0.000083( 100) 0 23 H 9 -0.000222( 22) 8 0.000644( 62) 7 -0.000075( 101) 0 24 H 9 -0.000077( 23) 8 -0.000056( 63) 7 -0.000167( 102) 0 25 H 10 -0.000024( 24) 8 0.000016( 64) 7 0.000021( 103) 0 26 H 10 0.000000( 25) 8 0.000188( 65) 7 0.000054( 104) 0 27 H 10 0.000264( 26) 8 -0.000503( 66) 7 -0.000160( 105) 0 28 H 11 -0.000004( 27) 8 0.000907( 67) 7 -0.000150( 106) 0 29 H 11 0.000894( 28) 8 -0.001133( 68) 7 -0.001172( 107) 0 30 H 11 0.000428( 29) 8 0.000406( 69) 7 0.001110( 108) 0 31 H 13 -0.000002( 30) 12 0.000087( 70) 7 -0.000024( 109) 0 32 H 13 0.000295( 31) 12 -0.000821( 71) 7 -0.000381( 110) 0 33 H 13 0.000015( 32) 12 0.000351( 72) 7 -0.000131( 111) 0 34 H 14 -0.000144( 33) 12 -0.000847( 73) 7 -0.000141( 112) 0 35 H 14 0.000167( 34) 12 0.000830( 74) 7 0.000341( 113) 0 36 H 14 -0.000068( 35) 12 -0.000175( 75) 7 -0.000344( 114) 0 37 H 15 -0.000156( 36) 12 -0.000638( 76) 7 -0.001923( 115) 0 38 H 15 0.003328( 37) 12 -0.001309( 77) 7 -0.001752( 116) 0 39 H 15 -0.000958( 38) 12 0.000030( 78) 7 0.000807( 117) 0 40 H 16 -0.000017( 39) 3 -0.000034( 79) 2 0.000023( 118) 0 41 H 16 -0.000015( 40) 3 0.000003( 80) 2 0.000072( 119) 0 42 H 16 0.000026( 41) 3 0.000061( 81) 2 -0.000075( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.025115408 RMS 0.003567663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 4 out of a maximum of 130 on scan point 11 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 3 4 Maximum step size ( 0.071) exceeded in linear search. -- Step size scaled by 0.500 Quartic linear search produced a step of 1.00000. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.56805 -0.00027 0.00034 0.00000 0.00034 2.56839 r2 2.55124 0.00029 0.00009 0.00000 0.00009 2.55133 r3 2.53694 0.00071 0.00043 0.00000 0.00043 2.53737 r4 2.58031 0.00023 -0.00001 0.00000 -0.00001 2.58030 r5 2.66167 -0.00084 -0.00066 0.00000 -0.00066 2.66101 r6 2.82622 -0.00042 -0.00038 0.00000 -0.00038 2.82584 r7 3.70856 -0.00392 -0.00277 0.00000 -0.00277 3.70579 r8 3.56328 0.00008 -0.00031 0.00000 -0.00031 3.56297 r9 3.55102 -0.00010 -0.00016 0.00000 -0.00016 3.55086 r10 3.55071 0.00018 -0.00072 0.00000 -0.00072 3.54998 r11 3.66060 -0.00237 -0.00120 0.00000 -0.00120 3.65940 r12 3.55185 -0.00022 -0.00035 0.00000 -0.00035 3.55150 r13 3.56146 -0.00030 0.00000 0.00000 0.00000 3.56146 r14 3.57198 -0.00058 -0.00083 0.00000 -0.00083 3.57116 r15 2.82428 0.00001 0.00012 0.00000 0.00012 2.82440 r16 2.02038 -0.00040 0.00050 0.00000 0.00050 2.02088 r17 2.02094 0.00000 0.00001 0.00000 0.00001 2.02095 r18 2.01983 -0.00002 0.00000 0.00000 0.00000 2.01983 r19 2.01562 0.00028 0.00057 0.00000 0.00057 2.01619 r20 2.06684 0.00162 0.00064 0.00000 0.00064 2.06748 r21 2.05727 -0.00003 -0.00010 0.00000 -0.00010 2.05717 r22 2.05462 -0.00022 0.00024 0.00000 0.00024 2.05485 r23 2.05405 -0.00008 0.00015 0.00000 0.00015 2.05420 r24 2.05706 -0.00002 0.00004 0.00000 0.00004 2.05710 r25 2.05659 0.00000 -0.00005 0.00000 -0.00005 2.05654 r26 2.04975 0.00026 0.00004 0.00000 0.00004 2.04978 r27 2.05748 0.00000 0.00008 0.00000 0.00008 2.05756 r28 2.05153 0.00089 0.00007 0.00000 0.00007 2.05159 r29 2.05541 0.00043 0.00019 0.00000 0.00019 2.05560 r30 2.05696 0.00000 -0.00004 0.00000 -0.00004 2.05691 r31 2.05357 0.00030 0.00027 0.00000 0.00027 2.05385 r32 2.05455 0.00002 -0.00003 0.00000 -0.00003 2.05452 r33 2.05614 -0.00014 -0.00008 0.00000 -0.00008 2.05607 r34 2.05594 0.00017 0.00005 0.00000 0.00005 2.05599 r35 2.05704 -0.00007 0.00011 0.00000 0.00011 2.05715 r36 2.05620 -0.00016 0.00015 0.00000 0.00015 2.05635 r37 2.04563 0.00333 -0.00104 0.00000 -0.00104 2.04458 r38 2.05997 -0.00096 0.00086 0.00000 0.00086 2.06084 r39 2.03962 -0.00002 0.00002 0.00000 0.00002 2.03963 r40 2.03664 -0.00002 0.00002 0.00000 0.00002 2.03666 r41 2.03962 0.00003 -0.00005 0.00000 -0.00005 2.03957 a1 2.11711 -0.00017 -0.00022 0.00000 -0.00022 2.11689 a2 2.08614 0.00094 0.00067 0.00000 0.00067 2.08681 a3 2.12272 0.00071 -0.00026 0.00000 -0.00026 2.12246 a4 2.10888 -0.00232 -0.00109 0.00000 -0.00109 2.10779 a5 2.10573 0.00471 0.00168 0.00000 0.00168 2.10741 a6 1.91493 0.01178 -0.00470 0.00000 -0.00470 1.91022 a7 1.91181 0.00021 -0.00672 0.00000 -0.00672 1.90508 a8 1.87381 -0.00027 0.00113 0.00000 0.00113 1.87494 a9 1.96521 -0.01118 0.00221 0.00000 0.00221 1.96742 a10 2.01651 0.00220 -0.00478 0.00000 -0.00478 2.01173 a11 1.89025 -0.00121 -0.00109 0.00000 -0.00109 1.88915 a12 1.85009 -0.00278 -0.00307 0.00000 -0.00307 1.84702 a13 2.01121 -0.00847 0.00177 0.00000 0.00177 2.01298 a14 2.08401 -0.00024 -0.00017 0.00000 -0.00017 2.08384 a15 2.07753 -0.00031 0.00116 0.00000 0.00116 2.07869 a16 2.13163 0.00000 0.00031 0.00000 0.00031 2.13194 a17 2.03862 0.00000 -0.00017 0.00000 -0.00017 2.03845 a18 2.06896 0.00073 0.00160 0.00000 0.00160 2.07055 a19 1.86569 -0.00441 -0.00375 0.00000 -0.00375 1.86194 a20 1.89393 -0.00040 0.00196 0.00000 0.00196 1.89589 a21 1.96528 0.00064 -0.00232 0.00000 -0.00232 1.96296 a22 1.97488 -0.00006 0.00006 0.00000 0.00006 1.97494 a23 1.91022 0.00002 -0.00011 0.00000 -0.00011 1.91011 a24 1.94946 0.00019 0.00093 0.00000 0.00093 1.95039 a25 1.97700 -0.00050 -0.00101 0.00000 -0.00101 1.97600 a26 1.89849 0.00091 0.00066 0.00000 0.00066 1.89914 a27 1.98023 -0.00113 -0.00066 0.00000 -0.00066 1.97957 a28 1.95607 0.00041 -0.00066 0.00000 -0.00066 1.95541 a29 1.90362 0.00009 0.00151 0.00000 0.00151 1.90513 a30 1.97315 -0.00082 -0.00164 0.00000 -0.00164 1.97151 a31 1.95966 0.00035 -0.00013 0.00000 -0.00013 1.95953 a32 1.93343 -0.00085 0.00070 0.00000 0.00070 1.93413 a33 1.94568 0.00083 -0.00010 0.00000 -0.00010 1.94558 a34 1.95675 -0.00018 -0.00057 0.00000 -0.00057 1.95619 a35 1.95026 -0.00064 -0.00114 0.00000 -0.00114 1.94912 a36 2.00218 -0.00131 -0.00117 0.00000 -0.00117 2.00101 a37 1.89210 0.00003 0.00179 0.00000 0.00179 1.89390 a38 1.90399 -0.00003 0.00004 0.00000 0.00004 1.90403 a39 1.89947 0.00000 0.00004 0.00000 0.00004 1.89951 a40 1.90381 0.00006 -0.00013 0.00000 -0.00013 1.90368 d1 0.00244 0.00064 -0.00045 0.00000 -0.00045 0.00199 d2 -0.00251 -0.00032 0.00151 0.00000 0.00151 -0.00100 d3 0.01182 0.00072 -0.00116 0.00000 -0.00116 0.01065 d4 3.20380 0.00016 0.00189 0.00000 0.00189 3.20568 d6 5.79608 -0.00092 -0.01276 0.00000 -0.01276 5.78332 d7 3.74161 -0.00071 -0.01211 0.00000 -0.01211 3.72950 d8 1.60431 0.00058 -0.01366 0.00000 -0.01366 1.59065 d10 3.09679 0.00068 0.00252 0.00000 0.00252 3.09930 d11 1.04597 0.00100 0.00371 0.00000 0.00371 1.04968 d12 5.24589 -0.00754 0.00692 0.00000 0.00692 5.25280 d13 3.14520 0.00002 -0.00126 0.00000 -0.00126 3.14394 d14 3.14061 0.00028 -0.00048 0.00000 -0.00048 3.14013 d15 3.14814 0.00005 -0.00086 0.00000 -0.00086 3.14728 d16 3.13740 -0.00018 0.00122 0.00000 0.00122 3.13862 d17 3.13298 -0.00048 0.00129 0.00000 0.00129 3.13427 d18 5.82798 0.00861 0.04223 0.00000 0.04223 5.87022 d19 3.19903 0.00008 0.00794 0.00000 0.00794 3.20697 d20 1.13428 -0.00008 0.00822 0.00000 0.00822 1.14250 d21 5.26745 -0.00017 0.01021 0.00000 0.01021 5.27766 d22 3.04991 0.00002 -0.00576 0.00000 -0.00576 3.04414 d23 0.98279 0.00005 -0.00636 0.00000 -0.00636 0.97643 d24 5.13782 -0.00016 -0.00662 0.00000 -0.00662 5.13120 d25 3.15274 -0.00015 0.00348 0.00000 0.00348 3.15623 d26 1.07399 -0.00117 0.00331 0.00000 0.00331 1.07730 d27 5.21236 0.00111 0.00338 0.00000 0.00338 5.21575 d28 3.31458 -0.00002 0.00166 0.00000 0.00166 3.31625 d29 1.23806 -0.00038 0.00144 0.00000 0.00144 1.23950 d30 5.38365 -0.00013 0.00278 0.00000 0.00278 5.38643 d31 3.13434 -0.00014 -0.00054 0.00000 -0.00054 3.13380 d32 1.04948 0.00034 -0.00085 0.00000 -0.00085 1.04863 d33 5.22423 -0.00034 -0.00051 0.00000 -0.00051 5.22372 d34 1.53446 -0.00192 -0.01706 0.00000 -0.01706 1.51740 d35 -0.62908 -0.00175 -0.01508 0.00000 -0.01508 -0.64416 d36 3.57086 0.00081 -0.01682 0.00000 -0.01682 3.55404 d37 -1.03029 0.00002 -0.00849 0.00000 -0.00849 -1.03877 d38 3.16636 0.00007 -0.00880 0.00000 -0.00880 3.15757 d39 1.07955 -0.00007 -0.00843 0.00000 -0.00843 1.07112 d5 7.73124 0.02512 0.03297 0.00000 0.03297 7.76421 d9 3.92699 -0.01747 0.00000 0.00000 0.00000 3.92699 Item Value Threshold Converged? Maximum Force 0.025115 0.002500 NO RMS Force 0.003205 0.001667 NO Maximum Displacement 0.042233 0.010000 NO RMS Displacement 0.006482 0.006667 YES Predicted change in Energy=-9.696007D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.359134( 1) 3 3 N 2 1.350106( 2) 1 121.289( 42) 4 4 C 3 1.342720( 3) 2 119.565( 43) 1 0.114( 82) 0 5 5 C 4 1.365436( 4) 3 121.608( 44) 2 -0.057( 83) 0 6 6 C 1 1.408146( 5) 2 120.768( 45) 3 0.610( 84) 0 7 7 C 6 1.495370( 6) 1 120.746( 46) 2 183.672( 85) 0 8 8 Si 7 1.961020( 7) 6 109.448( 47) 1 444.857( 86) 0 9 9 C 8 1.885444( 8) 7 109.153( 48) 6 331.360( 87) 0 10 10 C 8 1.879035( 9) 7 107.426( 49) 6 213.685( 88) 0 11 11 C 8 1.878571( 10) 7 112.725( 50) 6 91.137( 89) 0 12 12 Si 7 1.936473( 11) 6 115.264( 51) 1 225.000( 90) 0 13 13 C 12 1.879372( 12) 7 108.241( 52) 6 177.577( 91) 0 14 14 C 12 1.884641( 13) 7 105.826( 53) 6 60.142( 92) 0 15 15 C 12 1.889774( 14) 7 115.335( 54) 6 300.963( 93) 0 16 16 C 3 1.494607( 15) 2 119.395( 55) 1 180.135( 94) 0 17 17 H 1 1.069403( 16) 2 119.100( 56) 3 179.916( 95) 0 18 18 H 2 1.069442( 17) 1 122.151( 57) 6 180.326( 96) 0 19 19 H 4 1.068848( 18) 3 116.795( 58) 2 179.830( 97) 0 20 20 H 5 1.066920( 19) 4 118.634( 59) 3 179.581( 98) 0 21 21 H 7 1.094061( 20) 6 106.681( 60) 1 336.339( 99) 0 22 22 H 9 1.088609( 21) 8 108.626( 61) 7 183.746(100) 0 23 23 H 9 1.087381( 22) 8 112.469( 62) 7 65.461(101) 0 24 24 H 9 1.087034( 23) 8 113.156( 63) 7 302.388(102) 0 25 25 H 10 1.088572( 24) 8 109.441( 64) 7 174.416(103) 0 26 26 H 10 1.088273( 25) 8 111.749( 65) 7 55.945(104) 0 27 27 H 10 1.084699( 26) 8 113.216( 66) 7 293.996(105) 0 28 28 H 11 1.088812( 27) 8 108.813( 67) 7 180.838(106) 0 29 29 H 11 1.085656( 28) 8 113.421( 68) 7 61.725(107) 0 30 30 H 11 1.087777( 29) 8 112.037( 69) 7 298.840(108) 0 31 31 H 13 1.088472( 30) 12 109.156( 70) 7 190.007(109) 0 32 32 H 13 1.086848( 31) 12 112.959( 71) 7 71.018(110) 0 33 33 H 13 1.087205( 32) 12 112.273( 72) 7 308.620(111) 0 34 34 H 14 1.088023( 33) 12 110.818( 73) 7 179.554(112) 0 35 35 H 14 1.087982( 34) 12 111.473( 74) 7 60.082(113) 0 36 36 H 14 1.088599( 35) 12 112.081( 75) 7 299.297(114) 0 37 37 H 15 1.088172( 36) 12 111.677( 76) 7 86.941(115) 0 38 38 H 15 1.081947( 37) 12 114.649( 77) 7 -36.907(116) 0 39 39 H 15 1.090549( 38) 12 108.512( 78) 7 203.631(117) 0 40 40 H 16 1.079327( 39) 3 109.093( 79) 2 -59.517(118) 0 41 41 H 16 1.077752( 40) 3 108.834( 80) 2 180.915(119) 0 42 42 H 16 1.079295( 41) 3 109.073( 81) 2 61.371(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.359134 3 7 0 1.153746 0.000000 2.060317 4 6 0 2.326456 0.002324 1.406372 5 6 0 2.385121 0.003540 0.042197 6 6 0 1.209880 -0.012892 -0.720348 7 6 0 1.211531 0.069408 -2.213451 8 14 0 1.126559 1.949696 -2.763811 9 6 0 0.221246 2.941364 -1.440217 10 6 0 0.133489 2.025317 -4.357193 11 6 0 2.826216 2.715942 -2.994165 12 14 0 2.395866 -1.174118 -3.108395 13 6 0 2.187479 -0.953816 -4.963140 14 6 0 1.810508 -2.893635 -2.605911 15 6 0 4.222598 -1.025032 -2.647885 16 6 0 1.104352 -0.003057 3.554104 17 1 0 -0.934412 -0.001365 -0.520092 18 1 0 -0.905429 0.004500 1.928242 19 1 0 3.211942 0.005053 2.004989 20 1 0 3.342623 0.012241 -0.428371 21 1 0 0.234616 -0.291225 -2.548935 22 1 0 0.120193 3.969255 -1.784162 23 1 0 0.765396 2.972417 -0.499295 24 1 0 -0.781992 2.573017 -1.241527 25 1 0 -0.018851 3.065369 -4.640163 26 1 0 -0.851569 1.577796 -4.240045 27 1 0 0.623976 1.533734 -5.190464 28 1 0 2.705034 3.758620 -3.283383 29 1 0 3.414689 2.235429 -3.769700 30 1 0 3.405601 2.708139 -2.073561 31 1 0 2.707502 -1.758878 -5.479108 32 1 0 2.604404 -0.018985 -5.328523 33 1 0 1.145114 -0.998645 -5.268887 34 1 0 2.421537 -3.662360 -3.074418 35 1 0 0.780568 -3.068372 -2.909877 36 1 0 1.868276 -3.047349 -1.529768 37 1 0 4.465209 -1.618577 -1.768702 38 1 0 4.564991 -0.012145 -2.482244 39 1 0 4.819856 -1.432984 -3.464068 40 1 0 0.574495 0.874599 3.891624 41 1 0 2.112193 0.013699 3.935583 42 1 0 0.605311 -0.899672 3.888646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359134 0.000000 3 N 2.361363 1.350106 0.000000 4 C 2.718508 2.326937 1.342720 0.000000 5 C 2.385497 2.724544 2.364128 1.365436 0.000000 6 C 1.408146 2.405872 2.781261 2.402064 1.401049 7 C 2.524280 3.773061 4.274722 3.788229 2.543541 8 Si 3.564983 4.697779 5.203293 4.756305 3.639394 9 C 3.282499 4.066564 4.666360 4.601405 3.938365 10 C 4.806751 6.065981 6.806413 6.490014 5.339669 11 C 4.932429 5.857905 5.976728 5.194054 4.095263 12 Si 4.096443 5.203608 5.443987 4.666043 3.363514 13 C 5.507049 6.757661 7.162912 6.442376 5.099901 14 C 4.294396 5.231887 5.529750 4.975057 3.966898 15 C 5.088449 5.910772 5.712767 4.592147 3.416258 16 C 3.721728 2.457132 1.494607 2.471097 3.738169 17 H 1.069403 2.098718 3.319474 3.787418 3.366822 18 H 2.130244 1.069442 2.063412 3.273749 3.792742 19 H 3.786368 3.276237 2.058946 1.068848 2.129832 20 H 3.369982 3.790574 3.314347 2.097373 1.066920 21 H 2.576223 3.925921 4.709014 4.484018 3.380166 22 H 4.353466 5.064557 5.621675 5.548301 4.918575 23 H 3.109725 3.588154 3.941787 3.858746 3.425048 24 H 2.961979 3.741038 4.611905 4.825171 4.275602 25 H 5.561291 6.737092 7.461092 7.172398 6.089202 26 H 4.603541 5.879236 6.797447 6.668131 5.593929 27 H 5.448174 6.755659 7.430129 6.982972 5.729212 28 H 5.676710 6.557240 6.714823 6.020538 5.026177 29 H 5.555887 6.554555 6.640640 5.741318 4.535626 30 H 4.819936 5.542159 5.430820 4.538272 3.582271 31 H 6.359626 7.562128 7.896248 7.117364 5.804727 32 H 5.930973 7.176911 7.529922 6.740662 5.375243 33 H 5.483589 6.799945 7.396931 6.852488 5.545233 34 H 5.359922 6.239640 6.433170 5.789338 4.811802 35 H 4.300183 5.314946 5.852947 5.518057 4.552579 36 H 3.888056 4.595927 4.762940 4.258093 3.470753 37 H 5.068154 5.686936 5.314787 4.157244 3.199591 38 H 5.196232 5.966194 5.680809 4.486935 3.335398 39 H 6.106081 6.967620 6.783261 5.656707 4.503935 40 H 4.029852 2.740159 2.110484 3.163338 4.342257 41 H 4.466583 3.331612 2.106047 2.538296 3.902953 42 H 4.037001 2.752134 2.110208 3.152399 4.333438 6 7 8 9 10 6 C 0.000000 7 C 1.495370 0.000000 8 Si 2.834508 1.961020 0.000000 9 C 3.197379 3.134755 1.885444 0.000000 10 C 4.305758 3.095704 1.879035 3.058692 0.000000 11 C 3.902475 3.197008 1.878571 3.041618 3.096060 12 Si 2.908226 1.936473 3.389409 4.944591 4.112691 13 C 4.454472 3.091966 3.793808 5.607985 3.668961 14 C 3.494965 3.048347 4.893932 6.158881 5.484111 15 C 3.717028 3.233118 4.295102 5.762081 5.380258 16 C 4.275766 5.769006 6.612850 5.864532 8.224688 17 H 2.153653 2.734510 3.617805 3.292693 4.468915 18 H 3.389670 4.651812 5.470660 4.608805 6.683543 19 H 3.381721 4.669156 5.556250 5.425461 7.350898 20 H 2.152783 2.780527 3.757519 4.398476 5.457715 21 H 2.091014 1.094061 2.421459 3.417465 2.940475 22 H 4.263403 4.072359 2.459898 1.088609 3.224834 23 H 3.026301 3.400710 2.510862 1.087381 4.022398 24 H 3.305466 3.344671 2.519611 1.087034 3.293243 25 H 5.133265 4.047042 2.465236 3.211336 1.088572 26 H 4.378142 3.261702 2.496110 3.293826 1.088273 27 H 4.766264 3.369285 2.512819 4.025912 1.084699 28 H 4.798847 4.121358 2.456368 3.199121 3.281806 29 H 4.383455 3.459402 2.515749 4.015335 3.339995 30 H 3.749184 3.434590 2.499142 3.255094 4.048202 31 H 5.285559 4.030518 4.860632 6.677304 4.712151 32 H 4.814563 3.413442 3.554924 5.437099 3.350832 33 H 4.654580 3.237412 3.868911 5.570990 3.316462 34 H 4.508700 4.016400 5.767896 7.149900 6.263413 35 H 3.783425 3.242900 5.032102 6.212059 5.334707 36 H 3.208828 3.257746 5.200333 6.211716 6.061003 37 H 3.778153 3.692358 4.986923 6.237964 6.224311 38 H 3.789598 3.365203 3.968742 5.355106 5.225408 39 H 4.751483 4.103807 5.057007 6.661690 5.892330 40 H 4.739371 6.190807 6.764275 5.729296 8.340361 41 H 4.742633 6.214894 7.042829 6.406725 8.759681 42 H 4.732305 6.208237 7.255741 6.580110 8.761965 11 12 13 14 15 11 C 0.000000 12 Si 3.915458 0.000000 13 C 4.213309 1.879372 0.000000 14 C 5.713996 1.884641 3.075961 0.000000 15 C 4.008076 1.889774 3.083373 3.051494 0.000000 16 C 7.296410 6.886820 8.638319 6.841044 7.016591 17 H 5.258052 4.377831 5.513079 4.500050 5.671873 18 H 6.745901 6.136399 7.614171 6.027773 6.949643 19 H 5.699933 5.310661 7.108008 5.623771 4.871523 20 H 3.762974 3.079988 4.778258 3.941214 2.603177 21 H 3.994705 2.400728 3.175073 3.042897 4.056139 22 H 3.218301 5.778110 6.214193 7.115595 6.520632 23 H 3.246095 5.163292 6.112572 6.319862 5.705110 24 H 4.013892 5.255948 5.925091 6.202167 6.322161 25 H 3.305422 5.113748 4.596309 6.557016 6.220164 26 H 4.046442 4.404485 4.020912 5.454424 5.920883 27 H 3.327342 3.847995 2.946884 5.262069 5.095299 28 H 1.088812 4.945514 5.029563 6.746232 5.058674 29 H 1.085656 3.619438 3.619617 5.498645 3.541439 30 H 1.087777 4.142748 4.821141 5.848725 3.864440 31 H 5.119868 2.461573 1.088472 3.216758 3.293914 32 H 3.602535 2.511332 1.086848 4.038131 3.288846 33 H 4.668899 2.502578 1.087205 3.335443 4.042432 34 H 6.391630 2.488607 3.310327 1.088023 3.221995 35 H 6.135965 2.497357 3.265982 1.087982 4.011415 36 H 6.023091 2.505875 4.033958 1.088599 3.298907 37 H 4.793340 2.504896 3.979246 3.061719 1.088172 38 H 3.275341 2.539163 3.562885 3.988164 1.081947 39 H 4.626985 2.463583 3.066957 3.453420 1.090549 40 H 7.474950 7.517639 9.184316 7.612179 7.725440 41 H 7.472171 7.149056 8.951482 7.164827 6.991052 42 H 8.085676 7.227723 8.992236 6.899830 7.471727 16 17 18 19 20 16 C 0.000000 17 H 4.555835 0.000000 18 H 2.585094 2.448512 0.000000 19 H 2.615676 4.854722 4.118087 0.000000 20 H 4.568391 4.278039 4.857945 2.436877 0.000000 21 H 6.171431 2.359417 4.629499 5.448897 3.774730 22 H 6.726434 4.298358 5.527488 6.295353 5.280169 23 H 5.039681 3.425370 4.182478 4.589365 3.925528 24 H 5.761296 2.677899 4.081661 5.752027 4.922524 25 H 8.821725 5.217096 7.300608 7.997599 6.193568 26 H 8.189841 4.042112 6.365997 7.614860 5.879716 27 H 8.891567 5.157274 7.440001 7.798011 5.690652 28 H 7.966406 5.917671 7.368168 6.504852 4.753207 29 H 7.999161 5.871787 7.490461 6.193764 4.014006 30 H 6.657097 5.346998 6.473721 4.896809 3.158874 31 H 9.340873 6.398767 8.428025 7.705687 5.389822 32 H 9.008412 5.970305 8.061025 7.358674 4.955546 33 H 8.879078 5.279209 7.550476 7.628136 5.411241 34 H 7.685231 5.584788 7.038549 6.314668 4.620893 35 H 7.161288 4.249560 5.974322 6.285971 4.712979 36 H 5.974701 4.260577 5.381919 4.859743 3.570415 37 H 6.499040 5.773240 6.719042 4.295066 2.390869 38 H 6.957988 5.838971 7.026960 4.686821 2.390225 39 H 8.068730 6.620281 7.995139 5.879109 3.672376 40 H 1.079327 4.744191 2.608087 3.357325 5.202744 41 H 1.077752 5.397691 3.624300 2.221872 4.534099 42 H 1.079295 4.755488 2.634967 3.340841 5.192407 21 22 23 24 25 21 H 0.000000 22 H 4.330087 0.000000 23 H 3.890258 1.749531 0.000000 24 H 3.308578 1.748676 1.762055 0.000000 25 H 3.962853 2.998847 4.215504 3.517885 0.000000 26 H 2.744611 3.562970 4.307291 3.160129 1.751110 27 H 3.234154 4.217635 4.908857 4.318675 1.749846 28 H 4.800378 2.995569 3.483024 4.211196 3.121057 29 H 4.241122 4.219267 4.272874 4.910983 3.638090 30 H 4.390593 3.531015 3.085261 4.271588 4.294406 31 H 4.105494 7.290973 7.138309 6.992780 5.604479 32 H 3.662803 5.885564 5.970920 5.906749 4.107134 33 H 2.954250 6.154169 6.217920 5.717529 4.273912 34 H 4.052568 8.074806 7.307142 7.245827 7.325939 35 H 2.853224 7.157619 6.504019 6.086892 6.423063 36 H 3.362107 7.235553 6.206109 6.220572 7.113447 37 H 4.502060 7.078366 6.031354 6.736504 7.091645 38 H 4.339871 6.007919 5.222702 6.067344 5.927842 39 H 4.813056 7.354801 6.681023 7.236603 6.710548 40 H 6.554041 6.480574 4.870057 5.574399 8.828529 41 H 6.757754 7.233945 5.498728 6.459790 9.348660 42 H 6.476887 7.491498 5.854291 6.348453 9.426118 26 27 28 29 30 26 H 0.000000 27 H 1.755696 0.000000 28 H 4.280259 3.594145 0.000000 29 H 4.342195 3.209210 1.749350 0.000000 30 H 4.908647 4.339556 1.748707 1.760802 0.000000 31 H 5.033453 3.907134 5.938350 4.401895 5.660330 32 H 3.959576 2.520336 4.296863 2.858125 4.321331 33 H 3.418085 2.586635 5.385829 4.225845 5.390747 34 H 6.287380 5.891373 7.429333 6.021103 6.523293 35 H 5.100990 5.138578 7.102879 5.983995 6.399867 36 H 6.011249 5.994606 7.077891 5.942763 5.982033 37 H 6.677758 6.033290 5.857194 4.467768 4.464995 38 H 5.912435 5.025515 4.280179 2.834136 2.985155 39 H 6.467765 5.421003 5.608732 3.940197 4.591571 40 H 8.285661 9.106109 8.021066 8.283384 6.852770 41 H 8.835789 9.370701 8.154101 8.124282 6.711387 42 H 8.621831 9.399577 8.806050 8.739092 7.510381 31 32 33 34 35 31 H 0.000000 32 H 1.749437 0.000000 33 H 1.750200 1.758640 0.000000 34 H 3.080187 4.288194 3.679718 0.000000 35 H 3.468255 4.298254 3.159366 1.752905 0.000000 36 H 4.238130 4.913595 4.324484 1.752222 1.757342 37 H 4.108081 4.323612 4.864015 3.171519 4.120772 38 H 3.934785 3.456191 4.520411 4.274240 4.883160 39 H 2.937454 3.222392 4.117007 3.297556 4.392888 40 H 9.964714 9.483150 9.367476 8.515944 7.864470 41 H 9.598584 9.277230 9.310336 7.921440 7.624481 42 H 9.639100 9.472497 9.173963 7.708137 7.138199 36 37 38 39 40 36 H 0.000000 37 H 2.973641 0.000000 38 H 4.170365 1.760603 0.000000 39 H 3.880659 1.741978 1.745771 0.000000 40 H 6.815206 7.307042 7.572091 8.800808 0.000000 41 H 6.268937 6.382779 6.870617 8.011190 1.762838 42 H 5.963791 6.886306 7.553476 8.491714 1.774541 41 42 41 H 0.000000 42 H 1.762709 0.000000 Interatomic angles: C1-C2-N3=121.2889 C2-N3-C4=119.5655 N3-C4-C5=121.6081 C2-C1-C6=120.7676 C1-C6-C7=120.7456 C6-C7-Si8=109.4477 C7-Si8-C9=109.1532 C7-Si8-C10=107.4259 C9-Si8-C10=108.6844 C7-Si8-C11=112.7248 C9-Si8-C11=107.817 C10-Si8-C11=110.9633 C6-C7-Si12=115.2636 Si8-C7-Si12=120.8319 C7-Si12-C13=108.2405 C7-Si12-C14=105.8262 C13-Si12-C14=109.6114 C7-Si12-C15=115.335 C13-Si12-C15=109.781 C14-Si12-C15=107.8929 C2-N3-C16=119.395 C4-N3-C16=121.0395 C2-C1-H17=119.1002 C6-C1-H17=120.1285 C1-C2-H18=122.1511 N3-C2-H18=116.5594 N3-C4-H19=116.7946 C5-C4-H19=121.5972 C4-C5-H20=118.6339 C6-C7-H21=106.6813 Si8-C7-H21=101.0291 Si12-C7-H21=101.1115 Si8-C9-H22=108.6265 Si8-C9-H23=112.4694 H22-C9-H23=107.0307 Si8-C9-H24=113.1559 H22-C9-H24=106.9797 H23-C9-H24=108.2619 Si8-C10-H25=109.4413 Si8-C10-H26=111.7492 H25-C10-H26=107.1097 Si8-C10-H27=113.2162 H25-C10-H27=107.2527 H26-C10-H27=107.796 Si8-C11-H28=108.8129 Si8-C11-H29=113.4209 H28-C11-H29=107.1231 Si8-C11-H30=112.0368 H28-C11-H30=106.9151 H29-C11-H30=108.2208 Si12-C13-H31=109.1562 Si12-C13-H32=112.9589 H31-C13-H32=107.0701 Si12-C13-H33=112.2725 H31-C13-H33=107.1123 H32-C13-H33=107.9815 Si12-C14-H34=110.8176 Si12-C14-H35=111.4734 H34-C14-H35=107.3289 Si12-C14-H36=112.0812 H34-C14-H36=107.2241 H35-C14-H36=107.6827 Si12-C15-H37=111.6766 Si12-C15-H38=114.6494 H37-C15-H38=108.4446 Si12-C15-H39=108.5123 H37-C15-H39=106.1726 H38-C15-H39=106.9457 N3-C16-H40=109.093 N3-C16-H41=108.834 H40-C16-H41=109.6176 N3-C16-H42=109.073 H40-C16-H42=110.5852 H41-C16-H42=109.6082 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.719689 0.357984 -1.292061 2 6 0 -3.062288 0.302758 -1.088043 3 7 0 -3.578138 -0.208716 0.049973 4 6 0 -2.752379 -0.670956 1.002524 5 6 0 -1.395778 -0.638981 0.850774 6 6 0 -0.823041 -0.130923 -0.322592 7 6 0 0.654328 0.003722 -0.510695 8 14 0 1.234735 1.767551 0.119889 9 6 0 -0.185243 2.992444 -0.075552 10 6 0 2.658553 2.316622 -0.976484 11 6 0 1.743025 1.760576 1.928375 12 14 0 1.686963 -1.583891 -0.106866 13 6 0 3.493041 -1.221423 -0.479341 14 6 0 1.055382 -2.919301 -1.277190 15 6 0 1.515933 -2.232053 1.660019 16 6 0 -5.061402 -0.251510 0.228706 17 1 0 -1.349152 0.769042 -2.207132 18 1 0 -3.763103 0.662747 -1.811211 19 1 0 -3.207947 -1.063487 1.886160 20 1 0 -0.783975 -1.012796 1.640886 21 1 0 0.826481 0.099126 -1.586906 22 1 0 0.166236 3.981278 0.213824 23 1 0 -1.030509 2.754591 0.565813 24 1 0 -0.545002 3.070163 -1.098379 25 1 0 2.942262 3.335481 -0.718759 26 1 0 2.380034 2.318213 -2.028512 27 1 0 3.543840 1.699163 -0.868856 28 1 0 2.037750 2.769029 2.214155 29 1 0 2.586587 1.109796 2.137028 30 1 0 0.922200 1.473547 2.581920 31 1 0 4.061114 -2.148544 -0.429228 32 1 0 3.942610 -0.532983 0.231417 33 1 0 3.634147 -0.813315 -1.477115 34 1 0 1.591479 -3.853480 -1.123238 35 1 0 1.193195 -2.634326 -2.318104 36 1 0 -0.002885 -3.126668 -1.128465 37 1 0 0.668916 -2.907834 1.760018 38 1 0 1.431584 -1.463173 2.416536 39 1 0 2.402915 -2.819029 1.900892 40 1 0 -5.452784 0.752840 0.173474 41 1 0 -5.283353 -0.673711 1.195160 42 1 0 -5.492078 -0.869650 -0.544146 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5472622 0.3071734 0.2413578 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1423.0840233700 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.67546518 A.U. after 12 cycles Convg = 0.3320D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000216244 -0.006803713 0.000133474 2 6 0.000252084 0.000096425 -0.000244634 3 7 -0.000045270 -0.000259430 0.000160413 4 6 0.000180922 0.000319302 -0.000328040 5 6 0.000628822 -0.000772174 0.001135311 6 6 0.000034256 0.007769089 -0.001247967 7 6 -0.001622849 -0.001610655 0.002062992 8 14 0.002241992 -0.001464439 -0.002201645 9 6 0.000320417 0.000207091 0.000350834 10 6 -0.000167616 0.000013442 0.000224649 11 6 0.000064595 -0.000576543 0.001162249 12 14 -0.000276891 -0.001151800 -0.001051658 13 6 0.000234026 -0.000040236 0.000093082 14 6 -0.001009080 0.000492563 0.000255722 15 6 -0.000409756 -0.002372897 -0.000578837 16 6 -0.000046012 -0.000118829 -0.000055637 17 1 0.000369349 0.000173638 0.000497961 18 1 -0.000007852 -0.000015713 -0.000014609 19 1 -0.000017897 0.000129573 -0.000018910 20 1 -0.000188980 0.000453037 -0.000018976 21 1 -0.001431664 0.001380526 0.000290440 22 1 -0.000019745 -0.000052971 -0.000137374 23 1 -0.000443573 0.000177180 -0.000067439 24 1 0.000085749 0.000019897 -0.000157766 25 1 0.000006214 -0.000028281 -0.000000928 26 1 0.000012712 0.000031415 -0.000056185 27 1 0.000261856 -0.000142310 -0.000125167 28 1 0.000376673 -0.000053495 -0.000076061 29 1 0.000362541 -0.001018884 -0.000272362 30 1 0.000647539 -0.000378225 0.000016512 31 1 0.000018590 0.000049208 -0.000031473 32 1 0.000009144 0.000297955 0.000127734 33 1 0.000002336 0.000007126 -0.000043822 34 1 0.000096354 0.000269229 -0.000154430 35 1 -0.000042180 -0.000350169 -0.000023003 36 1 0.000177911 0.000027207 -0.000106043 37 1 -0.000525187 0.000725344 0.000312249 38 1 0.001073357 0.003632498 -0.000528310 39 1 -0.000907293 0.000903427 0.000675346 40 1 -0.000003412 -0.000016022 -0.000009704 41 1 -0.000025534 0.000045520 -0.000010198 42 1 -0.000050403 0.000006094 0.000062210 ------------------------------------------------------------------- Cartesian Forces: Max 0.007769089 RMS 0.001160518 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000657( 1) 3 N 2 0.000845( 2) 1 0.005259( 42) 4 C 3 0.000152( 3) 2 0.003491( 43) 1 0.000327( 82) 0 5 C 4 -0.001097( 4) 3 0.001054( 44) 2 -0.000750( 83) 0 6 C 1 -0.000115( 5) 2 0.003033( 45) 3 0.000543( 84) 0 7 C 6 -0.000016( 6) 1 0.002338( 46) 2 -0.000161( 85) 0 8 Si 7 -0.002918( 7) 6 0.010953( 47) 1 0.022765( 86) 0 9 C 8 0.000204( 8) 7 0.001535( 48) 6 -0.000993( 87) 0 10 C 8 -0.000101( 9) 7 -0.000454( 49) 6 -0.000694( 88) 0 11 C 8 0.000384( 10) 7 -0.010870( 50) 6 0.000447( 89) 0 12 Si 7 -0.002065( 11) 6 0.005031( 51) 1 -0.010445( 90) 0 13 C 12 -0.000136( 12) 7 -0.000505( 52) 6 0.001690( 91) 0 14 C 12 -0.000166( 13) 7 -0.001503( 53) 6 0.001006( 92) 0 15 C 12 -0.000544( 14) 7 -0.008493( 54) 6 -0.008191( 93) 0 16 C 3 -0.000009( 15) 2 -0.000339( 55) 1 0.000087( 94) 0 17 H 1 -0.000565( 16) 2 -0.000516( 56) 3 0.000306( 95) 0 18 H 2 -0.000001( 17) 1 -0.000033( 57) 6 0.000027( 96) 0 19 H 4 -0.000025( 18) 3 0.000012( 58) 2 -0.000234( 97) 0 20 H 5 -0.000158( 19) 4 0.000199( 59) 3 -0.000805( 98) 0 21 H 7 0.000734( 20) 6 -0.000920( 60) 1 0.003599( 99) 0 22 H 9 -0.000005( 21) 8 -0.000246( 61) 7 0.000172( 100) 0 23 H 9 -0.000275( 22) 8 0.000809( 62) 7 -0.000079( 101) 0 24 H 9 -0.000115( 23) 8 -0.000215( 63) 7 -0.000174( 102) 0 25 H 10 -0.000028( 24) 8 0.000012( 64) 7 0.000012( 103) 0 26 H 10 -0.000030( 25) 8 0.000118( 65) 7 0.000015( 104) 0 27 H 10 0.000279( 26) 8 -0.000330( 66) 7 -0.000049( 105) 0 28 H 11 -0.000073( 27) 8 0.000765( 67) 7 -0.000164( 106) 0 29 H 11 0.000842( 28) 8 -0.000869( 68) 7 -0.001122( 107) 0 30 H 11 0.000362( 29) 8 0.000652( 69) 7 0.001097( 108) 0 31 H 13 -0.000013( 30) 12 0.000085( 70) 7 -0.000085( 109) 0 32 H 13 0.000217( 31) 12 -0.000394( 71) 7 -0.000276( 110) 0 33 H 13 0.000010( 32) 12 0.000089( 72) 7 0.000003( 111) 0 34 H 14 -0.000070( 33) 12 -0.000642( 73) 7 -0.000108( 112) 0 35 H 14 0.000103( 34) 12 0.000638( 74) 7 0.000257( 113) 0 36 H 14 -0.000099( 35) 12 -0.000158( 75) 7 -0.000318( 114) 0 37 H 15 -0.000260( 36) 12 -0.000616( 76) 7 -0.001646( 115) 0 38 H 15 0.003659( 37) 12 -0.000744( 77) 7 -0.001951( 116) 0 39 H 15 -0.001340( 38) 12 -0.000469( 78) 7 0.000972( 117) 0 40 H 16 -0.000014( 39) 3 -0.000010( 79) 2 0.000022( 118) 0 41 H 16 -0.000027( 40) 3 -0.000002( 80) 2 0.000089( 119) 0 42 H 16 0.000038( 41) 3 0.000111( 81) 2 -0.000088( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.022765227 RMS 0.003109559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 5 out of a maximum of 130 on scan point 11 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 4 5 Maximum step size ( 0.071) exceeded in linear search. -- Step size scaled by 0.500 Quartic linear search produced a step of 1.00000. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.56839 0.00066 0.00034 0.00000 0.00034 2.56873 r2 2.55133 0.00085 0.00009 0.00000 0.00009 2.55142 r3 2.53737 0.00015 0.00043 0.00000 0.00043 2.53780 r4 2.58030 -0.00110 -0.00001 0.00000 -0.00001 2.58029 r5 2.66101 -0.00012 -0.00066 0.00000 -0.00066 2.66035 r6 2.82584 -0.00002 -0.00038 0.00000 -0.00038 2.82546 r7 3.70579 -0.00292 -0.00277 0.00000 -0.00277 3.70303 r8 3.56297 0.00020 -0.00031 0.00000 -0.00031 3.56267 r9 3.55086 -0.00010 -0.00016 0.00000 -0.00016 3.55071 r10 3.54998 0.00038 -0.00072 0.00000 -0.00072 3.54926 r11 3.65940 -0.00207 -0.00120 0.00000 -0.00120 3.65820 r12 3.55150 -0.00014 -0.00035 0.00000 -0.00035 3.55115 r13 3.56146 -0.00017 0.00000 0.00000 0.00000 3.56146 r14 3.57116 -0.00054 -0.00083 0.00000 -0.00083 3.57033 r15 2.82440 -0.00001 0.00012 0.00000 0.00012 2.82452 r16 2.02088 -0.00057 0.00050 0.00000 0.00050 2.02137 r17 2.02095 0.00000 0.00001 0.00000 0.00001 2.02096 r18 2.01983 -0.00003 0.00000 0.00000 0.00000 2.01983 r19 2.01619 -0.00016 0.00057 0.00000 0.00057 2.01675 r20 2.06748 0.00073 0.00064 0.00000 0.00064 2.06811 r21 2.05717 0.00000 -0.00010 0.00000 -0.00010 2.05707 r22 2.05485 -0.00028 0.00024 0.00000 0.00024 2.05509 r23 2.05420 -0.00011 0.00015 0.00000 0.00015 2.05434 r24 2.05710 -0.00003 0.00004 0.00000 0.00004 2.05714 r25 2.05654 -0.00003 -0.00005 0.00000 -0.00005 2.05649 r26 2.04978 0.00028 0.00004 0.00000 0.00004 2.04982 r27 2.05756 -0.00007 0.00008 0.00000 0.00008 2.05763 r28 2.05159 0.00084 0.00007 0.00000 0.00007 2.05166 r29 2.05560 0.00036 0.00019 0.00000 0.00019 2.05579 r30 2.05691 -0.00001 -0.00004 0.00000 -0.00004 2.05687 r31 2.05385 0.00022 0.00027 0.00000 0.00027 2.05412 r32 2.05452 0.00001 -0.00003 0.00000 -0.00003 2.05449 r33 2.05607 -0.00007 -0.00008 0.00000 -0.00008 2.05599 r34 2.05599 0.00010 0.00005 0.00000 0.00005 2.05604 r35 2.05715 -0.00010 0.00011 0.00000 0.00011 2.05727 r36 2.05635 -0.00026 0.00015 0.00000 0.00015 2.05650 r37 2.04458 0.00366 -0.00104 0.00000 -0.00104 2.04354 r38 2.06084 -0.00134 0.00086 0.00000 0.00086 2.06170 r39 2.03963 -0.00001 0.00002 0.00000 0.00002 2.03965 r40 2.03666 -0.00003 0.00002 0.00000 0.00002 2.03668 r41 2.03957 0.00004 -0.00005 0.00000 -0.00005 2.03953 a1 2.11689 0.00526 -0.00022 0.00000 -0.00022 2.11667 a2 2.08681 0.00349 0.00067 0.00000 0.00067 2.08748 a3 2.12246 0.00105 -0.00026 0.00000 -0.00026 2.12220 a4 2.10779 0.00303 -0.00109 0.00000 -0.00109 2.10670 a5 2.10741 0.00234 0.00168 0.00000 0.00168 2.10908 a6 1.91022 0.01095 -0.00470 0.00000 -0.00470 1.90552 a7 1.90508 0.00154 -0.00672 0.00000 -0.00672 1.89836 a8 1.87494 -0.00045 0.00113 0.00000 0.00113 1.87606 a9 1.96742 -0.01087 0.00221 0.00000 0.00221 1.96963 a10 2.01173 0.00503 -0.00478 0.00000 -0.00478 2.00695 a11 1.88915 -0.00050 -0.00109 0.00000 -0.00109 1.88806 a12 1.84702 -0.00150 -0.00307 0.00000 -0.00307 1.84394 a13 2.01298 -0.00849 0.00177 0.00000 0.00177 2.01475 a14 2.08384 -0.00034 -0.00017 0.00000 -0.00017 2.08366 a15 2.07869 -0.00052 0.00116 0.00000 0.00116 2.07985 a16 2.13194 -0.00003 0.00031 0.00000 0.00031 2.13224 a17 2.03845 0.00001 -0.00017 0.00000 -0.00017 2.03828 a18 2.07055 0.00020 0.00160 0.00000 0.00160 2.07215 a19 1.86194 -0.00092 -0.00375 0.00000 -0.00375 1.85819 a20 1.89589 -0.00025 0.00196 0.00000 0.00196 1.89785 a21 1.96296 0.00081 -0.00232 0.00000 -0.00232 1.96064 a22 1.97494 -0.00022 0.00006 0.00000 0.00006 1.97501 a23 1.91011 0.00001 -0.00011 0.00000 -0.00011 1.91000 a24 1.95039 0.00012 0.00093 0.00000 0.00093 1.95132 a25 1.97600 -0.00033 -0.00101 0.00000 -0.00101 1.97499 a26 1.89914 0.00076 0.00066 0.00000 0.00066 1.89980 a27 1.97957 -0.00087 -0.00066 0.00000 -0.00066 1.97891 a28 1.95541 0.00065 -0.00066 0.00000 -0.00066 1.95475 a29 1.90513 0.00008 0.00151 0.00000 0.00151 1.90665 a30 1.97151 -0.00039 -0.00164 0.00000 -0.00164 1.96986 a31 1.95953 0.00009 -0.00013 0.00000 -0.00013 1.95940 a32 1.93413 -0.00064 0.00070 0.00000 0.00070 1.93483 a33 1.94558 0.00064 -0.00010 0.00000 -0.00010 1.94548 a34 1.95619 -0.00016 -0.00057 0.00000 -0.00057 1.95562 a35 1.94912 -0.00062 -0.00114 0.00000 -0.00114 1.94799 a36 2.00101 -0.00074 -0.00117 0.00000 -0.00117 1.99984 a37 1.89390 -0.00047 0.00179 0.00000 0.00179 1.89569 a38 1.90403 -0.00001 0.00004 0.00000 0.00004 1.90407 a39 1.89951 0.00000 0.00004 0.00000 0.00004 1.89956 a40 1.90368 0.00011 -0.00013 0.00000 -0.00013 1.90355 d1 0.00199 0.00033 -0.00045 0.00000 -0.00045 0.00154 d2 -0.00100 -0.00075 0.00151 0.00000 0.00151 0.00050 d3 0.01065 0.00054 -0.00116 0.00000 -0.00116 0.00949 d4 3.20568 -0.00016 0.00189 0.00000 0.00189 3.20757 d6 5.78332 -0.00099 -0.01276 0.00000 -0.01276 5.77056 d7 3.72950 -0.00069 -0.01211 0.00000 -0.01211 3.71740 d8 1.59065 0.00045 -0.01366 0.00000 -0.01366 1.57698 d10 3.09930 0.00169 0.00252 0.00000 0.00252 3.10182 d11 1.04968 0.00101 0.00371 0.00000 0.00371 1.05338 d12 5.25280 -0.00819 0.00692 0.00000 0.00692 5.25972 d13 3.14394 0.00009 -0.00126 0.00000 -0.00126 3.14268 d14 3.14013 0.00031 -0.00048 0.00000 -0.00048 3.13965 d15 3.14728 0.00003 -0.00086 0.00000 -0.00086 3.14641 d16 3.13862 -0.00023 0.00122 0.00000 0.00122 3.13985 d17 3.13427 -0.00080 0.00129 0.00000 0.00129 3.13556 d18 5.87022 0.00360 0.04223 0.00000 0.04223 5.91245 d19 3.20697 0.00017 0.00794 0.00000 0.00794 3.21491 d20 1.14250 -0.00008 0.00822 0.00000 0.00822 1.15072 d21 5.27766 -0.00017 0.01021 0.00000 0.01021 5.28787 d22 3.04414 0.00001 -0.00576 0.00000 -0.00576 3.03838 d23 0.97643 0.00001 -0.00636 0.00000 -0.00636 0.97007 d24 5.13120 -0.00005 -0.00662 0.00000 -0.00662 5.12458 d25 3.15623 -0.00016 0.00348 0.00000 0.00348 3.15971 d26 1.07730 -0.00112 0.00331 0.00000 0.00331 1.08061 d27 5.21575 0.00110 0.00338 0.00000 0.00338 5.21913 d28 3.31625 -0.00008 0.00166 0.00000 0.00166 3.31791 d29 1.23950 -0.00028 0.00144 0.00000 0.00144 1.24094 d30 5.38643 0.00000 0.00278 0.00000 0.00278 5.38920 d31 3.13380 -0.00011 -0.00054 0.00000 -0.00054 3.13327 d32 1.04863 0.00026 -0.00085 0.00000 -0.00085 1.04777 d33 5.22372 -0.00032 -0.00051 0.00000 -0.00051 5.22320 d34 1.51740 -0.00165 -0.01706 0.00000 -0.01706 1.50034 d35 -0.64416 -0.00195 -0.01508 0.00000 -0.01508 -0.65923 d36 3.55404 0.00097 -0.01682 0.00000 -0.01682 3.53721 d37 -1.03877 0.00002 -0.00849 0.00000 -0.00849 -1.04726 d38 3.15757 0.00009 -0.00880 0.00000 -0.00880 3.14877 d39 1.07112 -0.00009 -0.00843 0.00000 -0.00843 1.06269 d5 7.76421 0.02277 0.03297 0.00000 0.03297 7.79719 d9 3.92699 -0.01045 0.00000 0.00000 0.00000 3.92699 Item Value Threshold Converged? Maximum Force 0.022765 0.002500 NO RMS Force 0.002972 0.001667 NO Maximum Displacement 0.042233 0.010000 NO RMS Displacement 0.006482 0.006667 YES Predicted change in Energy=-6.203296D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.359316( 1) 3 3 N 2 1.350155( 2) 1 121.276( 42) 4 4 C 3 1.342947( 3) 2 119.604( 43) 1 0.088( 82) 0 5 5 C 4 1.365430( 4) 3 121.593( 44) 2 0.029( 83) 0 6 6 C 1 1.407798( 5) 2 120.705( 45) 3 0.544( 84) 0 7 7 C 6 1.495168( 6) 1 120.842( 46) 2 183.780( 85) 0 8 8 Si 7 1.959557( 7) 6 109.178( 47) 1 446.746( 86) 0 9 9 C 8 1.885282( 8) 7 108.768( 48) 6 330.629( 87) 0 10 10 C 8 1.878952( 9) 7 107.491( 49) 6 212.991( 88) 0 11 11 C 8 1.878189( 10) 7 112.852( 50) 6 90.355( 89) 0 12 12 Si 7 1.935838( 11) 6 114.990( 51) 1 225.000( 90) 0 13 13 C 12 1.879186( 12) 7 108.178( 52) 6 177.721( 91) 0 14 14 C 12 1.884641( 13) 7 105.650( 53) 6 60.354( 92) 0 15 15 C 12 1.889337( 14) 7 115.436( 54) 6 301.360( 93) 0 16 16 C 3 1.494671( 15) 2 119.385( 55) 1 180.062( 94) 0 17 17 H 1 1.069665( 16) 2 119.167( 56) 3 179.889( 95) 0 18 18 H 2 1.069447( 17) 1 122.169( 57) 6 180.276( 96) 0 19 19 H 4 1.068848( 18) 3 116.785( 58) 2 179.900( 97) 0 20 20 H 5 1.067221( 19) 4 118.725( 59) 3 179.654( 98) 0 21 21 H 7 1.094398( 20) 6 106.466( 60) 1 338.758( 99) 0 22 22 H 9 1.088555( 21) 8 108.739( 61) 7 184.201(100) 0 23 23 H 9 1.087507( 22) 8 112.336( 62) 7 65.932(101) 0 24 24 H 9 1.087111( 23) 8 113.159( 63) 7 302.972(102) 0 25 25 H 10 1.088591( 24) 8 109.435( 64) 7 174.086(103) 0 26 26 H 10 1.088246( 25) 8 111.802( 65) 7 55.581(104) 0 27 27 H 10 1.084719( 26) 8 113.159( 66) 7 293.617(105) 0 28 28 H 11 1.088852( 27) 8 108.851( 67) 7 181.038(106) 0 29 29 H 11 1.085691( 28) 8 113.383( 68) 7 61.915(107) 0 30 30 H 11 1.087878( 29) 8 111.999( 69) 7 299.034(108) 0 31 31 H 13 1.088450( 30) 12 109.243( 70) 7 190.102(109) 0 32 32 H 13 1.086994( 31) 12 112.865( 71) 7 71.101(110) 0 33 33 H 13 1.087190( 32) 12 112.265( 72) 7 308.779(111) 0 34 34 H 14 1.087982( 33) 12 110.858( 73) 7 179.523(112) 0 35 35 H 14 1.088009( 34) 12 111.468( 74) 7 60.033(113) 0 36 36 H 14 1.088660( 35) 12 112.049( 75) 7 299.267(114) 0 37 37 H 15 1.088251( 36) 12 111.611( 76) 7 85.963(115) 0 38 38 H 15 1.081395( 37) 12 114.583( 77) 7 -37.771(116) 0 39 39 H 15 1.091006( 38) 12 108.615( 78) 7 202.667(117) 0 40 40 H 16 1.079337( 39) 3 109.095( 79) 2 -60.003(118) 0 41 41 H 16 1.077763( 40) 3 108.837( 80) 2 180.411(119) 0 42 42 H 16 1.079272( 41) 3 109.066( 81) 2 60.888(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.359316 3 7 0 1.153945 0.000000 2.060265 4 6 0 2.327143 0.001796 1.406729 5 6 0 2.386057 0.004222 0.042573 6 6 0 1.210380 -0.011490 -0.718849 7 6 0 1.216172 0.073095 -2.211611 8 14 0 1.193411 1.957185 -2.749709 9 6 0 0.298286 2.955694 -1.424560 10 6 0 0.223383 2.074436 -4.354626 11 6 0 2.915596 2.678741 -2.952269 12 14 0 2.405353 -1.171888 -3.096671 13 6 0 2.209998 -0.950707 -4.952541 14 6 0 1.808520 -2.888113 -2.596440 15 6 0 4.227969 -1.032352 -2.618974 16 6 0 1.104626 -0.001418 3.554122 17 1 0 -0.934035 -0.001815 -0.521304 18 1 0 -0.905261 0.004230 1.928702 19 1 0 3.212263 0.003381 2.005891 20 1 0 3.343177 0.011226 -0.429477 21 1 0 0.223678 -0.246288 -2.544266 22 1 0 0.220005 3.988834 -1.758397 23 1 0 0.837546 2.966227 -0.480231 24 1 0 -0.713115 2.604955 -1.235191 25 1 0 0.100892 3.120947 -4.628197 26 1 0 -0.773971 1.650364 -4.255993 27 1 0 0.713430 1.579820 -5.186385 28 1 0 2.827042 3.727194 -3.232451 29 1 0 3.499613 2.189310 -3.725642 30 1 0 3.482869 2.645949 -2.024582 31 1 0 2.730664 -1.756533 -5.466618 32 1 0 2.632397 -0.016375 -5.313316 33 1 0 1.169460 -0.991396 -5.264963 34 1 0 2.419452 -3.660673 -3.058628 35 1 0 0.780143 -3.058589 -2.908120 36 1 0 1.857260 -3.039951 -1.519523 37 1 0 4.454868 -1.616017 -1.728950 38 1 0 4.575768 -0.020474 -2.462284 39 1 0 4.832027 -1.456458 -3.422431 40 1 0 0.582833 0.881305 3.891021 41 1 0 2.112600 0.006117 3.935574 42 1 0 0.597483 -0.893219 3.889268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359316 0.000000 3 N 2.361415 1.350155 0.000000 4 C 2.719280 2.327627 1.342947 0.000000 5 C 2.386441 2.725270 2.364149 1.365430 0.000000 6 C 1.407798 2.404979 2.779711 2.401129 1.400795 7 C 2.525003 3.773054 4.272955 3.785727 2.540615 8 Si 3.579902 4.705198 5.193070 4.731265 3.610167 9 C 3.294613 4.071249 4.648902 4.567053 3.901597 10 C 4.828659 6.082953 6.805884 6.474168 5.319615 11 C 4.938851 5.853727 5.950174 5.149095 4.050006 12 Si 4.092483 5.197583 5.434458 4.654489 3.352382 13 C 5.505961 6.754812 7.155316 6.431275 5.088620 14 C 4.284092 5.221106 5.518566 4.964465 3.957719 15 C 5.079420 5.896462 5.693036 4.570437 3.398671 16 C 3.721825 2.457107 1.494671 2.471003 3.738058 17 H 1.069665 2.099799 3.320266 3.788483 3.367641 18 H 2.130589 1.069447 2.063409 3.274278 3.793449 19 H 3.787116 3.276691 2.059039 1.068848 2.130079 20 H 3.370669 3.791667 3.315371 2.098587 1.067221 21 H 2.565927 3.917734 4.704016 4.482909 3.380884 22 H 4.364763 5.067478 5.600466 5.509494 4.879796 23 H 3.119392 3.589418 3.918256 3.816722 3.382999 24 H 2.969852 3.745102 4.596927 4.795763 4.242801 25 H 5.583072 6.752836 7.455518 7.148820 6.062347 26 H 4.629925 5.903764 6.807031 6.663415 5.583299 27 H 5.468400 6.771338 7.429927 6.968743 5.711584 28 H 5.686201 6.555033 6.686110 5.970802 4.978029 29 H 5.560646 6.549593 6.616039 5.700977 4.496006 30 H 4.819788 5.530116 5.395452 4.483429 3.529143 31 H 6.358132 7.558790 7.888309 7.106155 5.793979 32 H 5.929681 7.173131 7.520359 6.726999 5.361591 33 H 5.483643 6.799381 7.392028 6.843839 5.535459 34 H 5.348783 6.226757 6.419121 5.775952 4.801044 35 H 4.291940 5.307975 5.846328 5.511541 4.546027 36 H 3.872940 4.580222 4.748772 4.246877 3.462190 37 H 5.044465 5.656390 5.278802 4.120317 3.169140 38 H 5.196241 5.961770 5.671221 4.475050 3.327124 39 H 6.097770 6.952328 6.760882 5.632205 4.485823 40 H 4.031927 2.743341 2.110576 3.160357 4.339521 41 H 4.466750 3.331699 2.106143 2.537933 3.902594 42 H 4.035001 2.748724 2.110152 3.155278 4.336065 6 7 8 9 10 6 C 0.000000 7 C 1.495168 0.000000 8 Si 2.828491 1.959557 0.000000 9 C 3.183414 3.125914 1.885282 0.000000 10 C 4.306289 3.095724 1.878952 3.060639 0.000000 11 C 3.890150 3.197813 1.878189 3.043174 3.095125 12 Si 2.903192 1.935838 3.373468 4.926726 4.108779 13 C 4.450339 3.090074 3.787051 5.600113 3.668192 14 C 3.486844 3.044294 4.886591 6.148512 5.498252 15 C 3.709243 3.234020 4.261804 5.724819 5.357362 16 C 4.274292 5.767294 6.601689 5.846535 8.223993 17 H 2.153517 2.736081 3.650959 3.328866 4.510520 18 H 3.389058 4.652678 5.486893 4.626450 6.711170 19 H 3.381119 4.666537 5.523481 5.382881 7.326585 20 H 2.152458 2.775605 3.713722 4.351028 5.421877 21 H 2.088267 1.094398 2.416171 3.392934 2.943325 22 H 4.250188 4.065804 2.461263 1.088555 3.225731 23 H 3.010439 3.392823 2.509051 1.087507 4.022863 24 H 3.288195 3.329543 2.519566 1.087111 3.299902 25 H 5.130899 4.046373 2.465088 3.213963 1.088591 26 H 4.383012 3.260052 2.496722 3.297064 1.088246 27 H 4.768448 3.372276 2.512007 4.026997 1.084719 28 H 4.786392 4.121827 2.456567 3.202856 3.281757 29 H 4.373204 3.461902 2.514935 4.016319 3.338039 30 H 3.732442 3.434017 2.498364 3.255386 4.047219 31 H 5.281831 4.029428 4.851437 6.667817 4.711614 32 H 4.809499 3.410905 3.540862 5.422517 3.330755 33 H 4.650703 3.233927 3.875721 5.575586 3.335132 34 H 4.500329 4.013271 5.758380 7.137635 6.276448 35 H 3.776615 3.237698 5.035263 6.213271 5.361931 36 H 3.198610 3.252850 5.188971 6.195739 6.071599 37 H 3.757860 3.684456 4.944373 6.186305 6.198313 38 H 3.790183 3.370235 3.928624 5.313314 5.187761 39 H 4.744852 4.108531 5.034386 6.634259 5.880119 40 H 4.737278 6.188412 6.754969 5.713095 8.339272 41 H 4.741094 6.212565 7.024570 6.381440 8.750686 42 H 4.731579 6.207840 7.249549 6.568137 8.769762 11 12 13 14 15 11 C 0.000000 12 Si 3.886971 0.000000 13 C 4.203790 1.879186 0.000000 14 C 5.687011 1.884641 3.076677 0.000000 15 C 3.950395 1.889337 3.086164 3.049277 0.000000 16 C 7.266085 6.877132 8.630546 6.830658 6.994657 17 H 5.283430 4.376426 5.515543 4.489823 5.666438 18 H 6.750988 6.131705 7.613689 6.017239 6.935843 19 H 5.641712 5.297972 7.094689 5.613617 4.847039 20 H 3.696342 3.064832 4.761042 3.931548 2.581823 21 H 3.996083 2.433432 3.200228 3.081182 4.081400 22 H 3.226125 5.761925 6.209807 7.107609 6.482028 23 H 3.242208 5.140796 6.101439 6.300352 5.661964 24 H 4.015139 5.239704 5.916588 6.195598 6.289608 25 H 3.305576 5.107303 4.596944 6.569082 6.190286 26 H 4.046005 4.406499 4.019306 5.479156 5.907301 27 H 3.323918 3.847259 2.949231 5.279153 5.076123 28 H 1.088852 4.919072 5.022172 6.723406 4.999224 29 H 1.085691 3.590357 3.609446 5.469472 3.483436 30 H 1.087878 4.109294 4.809270 5.810018 3.799786 31 H 5.101745 2.462576 1.088450 3.220053 3.297792 32 H 3.594217 2.510035 1.086994 4.038202 3.292042 33 H 4.676264 2.502299 1.087190 3.335708 4.044429 34 H 6.359688 2.489115 3.312807 1.087982 3.220574 35 H 6.122014 2.497298 3.266085 1.088009 4.009581 36 H 5.989680 2.505486 4.034226 1.088660 3.295376 37 H 4.723432 2.503682 3.984171 3.061687 1.088251 38 H 3.206559 2.537499 3.558593 3.987358 1.081395 39 H 4.581881 2.464923 3.077671 3.445794 1.091006 40 H 7.450046 7.507664 9.176738 7.602498 7.702541 41 H 7.431696 7.136237 8.940000 7.150961 6.965294 42 H 8.058485 7.221455 8.987831 6.892795 7.453658 16 17 18 19 20 16 C 0.000000 17 H 4.556889 0.000000 18 H 2.584892 2.450183 0.000000 19 H 2.615182 4.855773 4.118247 0.000000 20 H 4.569501 4.278218 4.859042 2.438897 0.000000 21 H 6.166552 2.343597 4.620034 5.449579 3.777555 22 H 6.702799 4.334454 5.544186 6.245583 5.228919 23 H 5.015401 3.456800 4.196876 4.538561 3.874635 24 H 5.747598 2.711769 4.100111 5.716764 4.881610 25 H 8.815157 5.262061 7.329338 7.963101 6.149148 26 H 8.200939 4.086957 6.401363 7.603539 5.854904 27 H 8.890996 5.194102 7.465059 7.775485 5.657228 28 H 7.932644 5.949919 7.377537 6.438587 4.683106 29 H 7.970585 5.892882 7.493271 6.140956 3.953888 30 H 6.617139 5.364657 6.470148 4.827122 3.083121 31 H 9.332640 6.400405 8.426802 7.692050 5.373353 32 H 8.998098 5.973528 8.059918 7.342168 4.935368 33 H 8.874713 5.282638 7.552785 7.617608 5.395574 34 H 7.671205 5.574149 7.025575 6.301048 4.609614 35 H 7.156267 4.240184 5.967939 6.279998 4.704952 36 H 5.961629 4.244766 5.365521 4.850407 3.564524 37 H 6.460797 5.753637 6.688393 4.256237 2.360594 38 H 6.945958 5.841720 7.023037 4.671649 2.377517 39 H 8.042572 6.616646 7.980270 5.849911 3.650828 40 H 1.079337 4.748621 2.614264 3.352367 5.200312 41 H 1.077763 5.398686 3.624227 2.221023 4.535198 42 H 1.079272 4.753240 2.628207 3.344858 5.196963 21 22 23 24 25 21 H 0.000000 22 H 4.307420 0.000000 23 H 3.867471 1.749512 0.000000 24 H 3.274270 1.749165 1.762111 0.000000 25 H 3.961833 3.000528 4.215711 3.527229 0.000000 26 H 2.742736 3.562923 4.311017 3.168626 1.751153 27 H 3.248895 4.218758 4.907690 4.324103 1.749815 28 H 4.799965 3.006315 3.480212 4.216773 3.122104 29 H 4.249652 4.226603 4.268828 4.911434 3.637837 30 H 4.388329 3.538429 3.079827 4.269789 4.294439 31 H 4.135934 7.284473 7.124073 6.984781 5.604326 32 H 3.677285 5.873567 5.956184 5.890240 4.089095 33 H 2.975211 6.164427 6.218249 5.719868 4.296356 34 H 4.091945 8.064932 7.284667 7.238508 7.336868 35 H 2.889823 7.162527 6.495872 6.091325 6.450326 36 H 3.394589 7.220906 6.180139 6.209077 7.120769 37 H 4.521489 7.024905 5.970032 6.690923 7.057023 38 H 4.358715 5.961768 5.179114 6.030831 5.880835 39 H 4.844849 7.327412 6.646244 7.213023 6.692544 40 H 6.543193 6.457887 4.849703 5.561340 8.821867 41 H 6.754263 7.201753 5.466932 6.440143 9.332058 42 H 6.476775 7.474828 5.834850 6.341528 9.429069 26 27 28 29 30 26 H 0.000000 27 H 1.755838 0.000000 28 H 4.281140 3.591160 0.000000 29 H 4.339961 3.204382 1.749479 0.000000 30 H 4.908266 4.336291 1.748757 1.761365 0.000000 31 H 5.035377 3.908838 5.922167 4.380863 5.638729 32 H 3.936914 2.499276 4.287447 2.852687 4.315906 33 H 3.431303 2.612525 5.398498 4.232732 5.392792 34 H 6.311794 5.907675 7.401144 5.986147 6.478702 35 H 5.138703 5.168150 7.095198 5.966934 6.373940 36 H 6.034127 6.008036 7.047613 5.908423 5.935246 37 H 6.663028 6.013783 5.784483 4.402250 4.381384 38 H 5.884624 4.989922 4.206687 2.763572 2.914759 39 H 6.463310 5.412334 5.561143 3.893442 4.539157 40 H 8.294950 9.105178 7.992459 8.260269 6.820450 41 H 8.839548 9.361856 8.107862 8.086061 6.661067 42 H 8.642684 9.407276 8.777131 8.712704 7.471599 31 32 33 34 35 31 H 0.000000 32 H 1.749659 0.000000 33 H 1.750273 1.758746 0.000000 34 H 3.085614 4.290673 3.681770 0.000000 35 H 3.470704 4.297776 3.159044 1.752853 0.000000 36 H 4.241409 4.912811 4.324114 1.752199 1.757478 37 H 4.118590 4.327579 4.866975 3.176725 4.120080 38 H 3.929928 3.450376 4.516706 4.272748 4.882180 39 H 2.946942 3.238466 4.126209 3.288075 4.387380 40 H 9.956744 9.472400 9.363930 8.502962 7.860662 41 H 9.585935 9.263513 9.302389 7.903061 7.616037 42 H 9.634748 9.465585 9.172609 7.697509 7.136293 36 37 38 39 40 36 H 0.000000 37 H 2.969683 0.000000 38 H 4.170890 1.760157 0.000000 39 H 3.870110 1.742294 1.746311 0.000000 40 H 6.802529 7.267279 7.557858 8.775384 0.000000 41 H 6.253144 6.340692 6.855691 7.979640 1.762987 42 H 5.954034 6.853192 7.545241 8.468150 1.774585 41 42 41 H 0.000000 42 H 1.762535 0.000000 Interatomic angles: C1-C2-N3=121.2761 C2-N3-C4=119.6037 N3-C4-C5=121.5932 C2-C1-C6=120.7051 C1-C6-C7=120.8416 C6-C7-Si8=109.1783 C7-Si8-C9=108.7679 C7-Si8-C10=107.4905 C9-Si8-C10=108.7966 C7-Si8-C11=112.8516 C9-Si8-C11=107.9202 C10-Si8-C11=110.9336 C6-C7-Si12=114.9899 Si8-C7-Si12=119.9963 C7-Si12-C13=108.1779 C7-Si12-C14=105.6502 C13-Si12-C14=109.6573 C7-Si12-C15=115.4365 C13-Si12-C15=109.9558 C14-Si12-C15=107.7969 C2-N3-C16=119.3851 C4-N3-C16=121.0112 C2-C1-H17=119.1667 C6-C1-H17=120.1249 C1-C2-H18=122.1686 N3-C2-H18=116.5548 N3-C4-H19=116.7847 C5-C4-H19=121.622 C4-C5-H20=118.7254 C6-C7-H21=106.4662 Si8-C7-H21=100.7541 Si12-C7-H21=103.3231 Si8-C9-H22=108.7387 Si8-C9-H23=112.3364 H22-C9-H23=107.0238 Si8-C9-H24=113.1595 H22-C9-H24=107.0213 H23-C9-H24=108.2521 Si8-C10-H25=109.4349 Si8-C10-H26=111.8025 H25-C10-H26=107.114 Si8-C10-H27=113.1585 H25-C10-H27=107.2471 H26-C10-H27=107.8092 Si8-C11-H28=108.8506 Si8-C11-H29=113.3832 H28-C11-H29=107.1292 Si8-C11-H30=111.9989 H28-C11-H30=106.9095 H29-C11-H30=108.2614 Si12-C13-H31=109.2429 Si12-C13-H32=112.8647 H31-C13-H32=107.081 Si12-C13-H33=112.2651 H31-C13-H33=107.1214 H32-C13-H33=107.9816 Si12-C14-H34=110.8577 Si12-C14-H35=111.4675 H34-C14-H35=107.3253 Si12-C14-H36=112.0486 H34-C14-H36=107.2207 H35-C14-H36=107.6885 Si12-C15-H37=111.6113 Si12-C15-H38=114.5826 H37-C15-H38=108.4389 Si12-C15-H39=108.6151 H37-C15-H39=106.1627 H38-C15-H39=107.0002 N3-C16-H40=109.0953 N3-C16-H41=108.8366 H40-C16-H41=109.6299 N3-C16-H42=109.0655 H40-C16-H42=110.5905 H41-C16-H42=109.5931 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.724197 0.338222 -1.312790 2 6 0 -3.065337 0.284060 -1.097963 3 7 0 -3.571540 -0.207205 0.053269 4 6 0 -2.738226 -0.650589 1.008521 5 6 0 -1.382780 -0.617670 0.847026 6 6 0 -0.820837 -0.129645 -0.339683 7 6 0 0.655224 0.004902 -0.536327 8 14 0 1.234340 1.759389 0.116561 9 6 0 -0.189396 2.979620 -0.079147 10 6 0 2.665196 2.320109 -0.964506 11 6 0 1.730715 1.736172 1.927822 12 14 0 1.685208 -1.576454 -0.105151 13 6 0 3.490969 -1.221690 -0.485557 14 6 0 1.048540 -2.927057 -1.255106 15 6 0 1.510532 -2.199639 1.669876 16 6 0 -5.053383 -0.248223 0.244319 17 1 0 -1.359961 0.732370 -2.238080 18 1 0 -3.772418 0.628727 -1.822503 19 1 0 -3.187145 -1.028409 1.901919 20 1 0 -0.763094 -0.976759 1.638230 21 1 0 0.815200 0.124437 -1.612351 22 1 0 0.155845 3.969657 0.213409 23 1 0 -1.034180 2.735105 0.560560 24 1 0 -0.548364 3.057256 -1.102340 25 1 0 2.944243 3.337730 -0.696906 26 1 0 2.395989 2.328622 -2.018894 27 1 0 3.550939 1.703920 -0.853217 28 1 0 2.021789 2.742208 2.225758 29 1 0 2.574091 1.084670 2.135154 30 1 0 0.905658 1.441430 2.572715 31 1 0 4.059628 -2.147583 -0.421734 32 1 0 3.940498 -0.522022 0.214402 33 1 0 3.630938 -0.828671 -1.489513 34 1 0 1.581421 -3.860823 -1.088301 35 1 0 1.186157 -2.657702 -2.300225 36 1 0 -0.010328 -3.128465 -1.102086 37 1 0 0.652789 -2.860249 1.780161 38 1 0 1.439666 -1.419681 2.415570 39 1 0 2.388607 -2.798217 1.916820 40 1 0 -5.445298 0.755541 0.182433 41 1 0 -5.267603 -0.661253 1.216476 42 1 0 -5.490069 -0.873928 -0.518980 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5503948 0.3076962 0.2425602 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1424.9146362887 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.67608402 A.U. after 12 cycles Convg = 0.3629D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000309917 -0.006545800 0.000352587 2 6 0.000314289 0.000075128 -0.000505951 3 7 -0.000034547 -0.000277168 0.000360505 4 6 0.000250657 0.000386603 -0.000614640 5 6 0.000774595 -0.001161543 0.002049176 6 6 0.000404816 0.007838206 -0.002149220 7 6 -0.001368851 0.000626536 0.003747479 8 14 0.001103982 -0.000870940 -0.001880675 9 6 0.000501561 0.000603539 0.000287321 10 6 -0.000073227 0.000017918 0.000202909 11 6 0.000182952 -0.000608811 0.001234589 12 14 -0.002810004 -0.003051322 -0.001667207 13 6 0.000727059 0.000184851 0.000019302 14 6 -0.000719703 0.000203924 0.000051061 15 6 -0.000405456 -0.002346819 -0.000425715 16 6 -0.000075964 -0.000162451 -0.000106601 17 1 0.000469683 0.000180030 0.000671148 18 1 -0.000013483 -0.000005042 -0.000031670 19 1 -0.000016962 0.000161321 -0.000021488 20 1 -0.000481037 0.000638607 0.000423419 21 1 0.000642180 -0.000364099 -0.001160527 22 1 -0.000097375 -0.000017168 -0.000098920 23 1 -0.000527597 0.000235241 -0.000084076 24 1 0.000131418 -0.000018145 -0.000224415 25 1 0.000001917 -0.000030959 0.000004544 26 1 0.000055553 0.000016933 -0.000030342 27 1 0.000165044 -0.000167989 -0.000166088 28 1 0.000307724 -0.000137313 -0.000058245 29 1 0.000389105 -0.000890598 -0.000230605 30 1 0.000688543 -0.000328148 -0.000099403 31 1 0.000042301 0.000071958 -0.000020597 32 1 -0.000030961 0.000147886 -0.000046783 33 1 -0.000025688 0.000053996 0.000087696 34 1 0.000097638 0.000147314 -0.000127368 35 1 -0.000000352 -0.000239782 -0.000003152 36 1 0.000161712 0.000026563 -0.000135134 37 1 -0.000494299 0.000669833 0.000113480 38 1 0.001487874 0.003804744 -0.000557836 39 1 -0.001318745 0.001088908 0.000767531 40 1 -0.000002907 -0.000017541 0.000001712 41 1 -0.000034750 0.000054286 -0.000016395 42 1 -0.000058776 0.000007312 0.000088595 ------------------------------------------------------------------- Cartesian Forces: Max 0.007838206 RMS 0.001244660 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.001627( 1) 3 N 2 0.001397( 2) 1 0.010806( 42) 4 C 3 -0.000433( 3) 2 0.006072( 43) 1 -0.000035( 82) 0 5 C 4 -0.002459( 4) 3 0.001366( 44) 2 -0.001203( 83) 0 6 C 1 0.000628( 5) 2 0.008550( 45) 3 0.000332( 84) 0 7 C 6 0.000429( 6) 1 -0.000125( 46) 2 -0.000490( 85) 0 8 Si 7 -0.001831( 7) 6 0.010090( 47) 1 0.020068( 86) 0 9 C 8 0.000337( 8) 7 0.002936( 48) 6 -0.001067( 87) 0 10 C 8 -0.000097( 9) 7 -0.000563( 49) 6 -0.000633( 88) 0 11 C 8 0.000592( 10) 7 -0.010359( 50) 6 0.000333( 89) 0 12 Si 7 -0.001621( 11) 6 0.007819( 51) 1 -0.003266( 90) 0 13 C 12 -0.000059( 12) 7 0.000274( 52) 6 0.002663( 91) 0 14 C 12 -0.000037( 13) 7 -0.000215( 53) 6 0.001001( 92) 0 15 C 12 -0.000493( 14) 7 -0.008271( 54) 6 -0.008722( 93) 0 16 C 3 -0.000027( 15) 2 -0.000436( 55) 1 0.000148( 94) 0 17 H 1 -0.000738( 16) 2 -0.000722( 56) 3 0.000316( 95) 0 18 H 2 -0.000005( 17) 1 -0.000069( 57) 6 0.000009( 96) 0 19 H 4 -0.000026( 18) 3 0.000017( 58) 2 -0.000291( 97) 0 20 H 5 -0.000615( 19) 4 -0.000339( 59) 3 -0.001136( 98) 0 21 H 7 -0.000123( 20) 6 0.002535( 60) 1 -0.001213( 99) 0 22 H 9 0.000021( 21) 8 -0.000085( 61) 7 0.000257( 100) 0 23 H 9 -0.000332( 22) 8 0.000983( 62) 7 -0.000077( 101) 0 24 H 9 -0.000156( 23) 8 -0.000377( 63) 7 -0.000190( 102) 0 25 H 10 -0.000031( 24) 8 0.000008( 64) 7 0.000001( 103) 0 26 H 10 -0.000060( 25) 8 0.000046( 65) 7 -0.000025( 104) 0 27 H 10 0.000279( 26) 8 -0.000141( 66) 7 0.000051( 105) 0 28 H 11 -0.000142( 27) 8 0.000612( 67) 7 -0.000176( 106) 0 29 H 11 0.000775( 28) 8 -0.000599( 68) 7 -0.001051( 107) 0 30 H 11 0.000284( 29) 8 0.000908( 69) 7 0.001071( 108) 0 31 H 13 -0.000023( 30) 12 0.000070( 70) 7 -0.000147( 109) 0 32 H 13 0.000131( 31) 12 0.000036( 71) 7 -0.000166( 110) 0 33 H 13 -0.000003( 32) 12 -0.000170( 72) 7 0.000126( 111) 0 34 H 14 0.000004( 33) 12 -0.000441( 73) 7 -0.000073( 112) 0 35 H 14 0.000039( 34) 12 0.000449( 74) 7 0.000173( 113) 0 36 H 14 -0.000130( 35) 12 -0.000139( 75) 7 -0.000293( 114) 0 37 H 15 -0.000370( 36) 12 -0.000581( 76) 7 -0.001338( 115) 0 38 H 15 0.003958( 37) 12 -0.000160( 77) 7 -0.002143( 116) 0 39 H 15 -0.001719( 38) 12 -0.000977( 78) 7 0.001132( 117) 0 40 H 16 -0.000012( 39) 3 0.000013( 79) 2 0.000022( 118) 0 41 H 16 -0.000038( 40) 3 -0.000007( 80) 2 0.000105( 119) 0 42 H 16 0.000049( 41) 3 0.000161( 81) 2 -0.000101( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.020068316 RMS 0.003083740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 6 out of a maximum of 130 on scan point 11 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 5 6 Maximum step size ( 0.071) exceeded in linear search. -- Step size scaled by 0.809 Quartic linear search produced a step of 1.00000. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.56873 0.00163 0.00034 0.00000 0.00034 2.56908 r2 2.55142 0.00140 0.00009 0.00000 0.00009 2.55152 r3 2.53780 -0.00043 0.00043 0.00000 0.00043 2.53823 r4 2.58029 -0.00246 -0.00001 0.00000 -0.00001 2.58028 r5 2.66035 0.00063 -0.00066 0.00000 -0.00066 2.65970 r6 2.82546 0.00043 -0.00038 0.00000 -0.00038 2.82507 r7 3.70303 -0.00183 -0.00277 0.00000 -0.00277 3.70026 r8 3.56267 0.00034 -0.00031 0.00000 -0.00031 3.56236 r9 3.55071 -0.00010 -0.00016 0.00000 -0.00016 3.55055 r10 3.54926 0.00059 -0.00072 0.00000 -0.00072 3.54854 r11 3.65820 -0.00162 -0.00120 0.00000 -0.00120 3.65700 r12 3.55115 -0.00006 -0.00035 0.00000 -0.00035 3.55079 r13 3.56146 -0.00004 0.00000 0.00000 0.00000 3.56145 r14 3.57033 -0.00049 -0.00083 0.00000 -0.00083 3.56950 r15 2.82452 -0.00003 0.00012 0.00000 0.00012 2.82464 r16 2.02137 -0.00074 0.00050 0.00000 0.00050 2.02187 r17 2.02096 -0.00001 0.00001 0.00000 0.00001 2.02097 r18 2.01983 -0.00003 0.00000 0.00000 0.00000 2.01983 r19 2.01675 -0.00061 0.00057 0.00000 0.00057 2.01732 r20 2.06811 -0.00012 0.00064 0.00000 0.00064 2.06875 r21 2.05707 0.00002 -0.00010 0.00000 -0.00010 2.05697 r22 2.05509 -0.00033 0.00024 0.00000 0.00024 2.05533 r23 2.05434 -0.00016 0.00015 0.00000 0.00015 2.05449 r24 2.05714 -0.00003 0.00004 0.00000 0.00004 2.05718 r25 2.05649 -0.00006 -0.00005 0.00000 -0.00005 2.05644 r26 2.04982 0.00028 0.00004 0.00000 0.00004 2.04986 r27 2.05763 -0.00014 0.00008 0.00000 0.00008 2.05771 r28 2.05166 0.00078 0.00007 0.00000 0.00007 2.05172 r29 2.05579 0.00028 0.00019 0.00000 0.00019 2.05598 r30 2.05687 -0.00002 -0.00004 0.00000 -0.00004 2.05683 r31 2.05412 0.00013 0.00027 0.00000 0.00027 2.05440 r32 2.05449 0.00000 -0.00003 0.00000 -0.00003 2.05446 r33 2.05599 0.00000 -0.00008 0.00000 -0.00008 2.05591 r34 2.05604 0.00004 0.00005 0.00000 0.00005 2.05609 r35 2.05727 -0.00013 0.00011 0.00000 0.00011 2.05738 r36 2.05650 -0.00037 0.00015 0.00000 0.00015 2.05665 r37 2.04354 0.00396 -0.00104 0.00000 -0.00104 2.04250 r38 2.06170 -0.00172 0.00086 0.00000 0.00086 2.06257 r39 2.03965 -0.00001 0.00002 0.00000 0.00002 2.03967 r40 2.03668 -0.00004 0.00002 0.00000 0.00002 2.03670 r41 2.03953 0.00005 -0.00005 0.00000 -0.00005 2.03948 a1 2.11667 0.01081 -0.00022 0.00000 -0.00022 2.11644 a2 2.08748 0.00607 0.00067 0.00000 0.00067 2.08814 a3 2.12220 0.00137 -0.00026 0.00000 -0.00026 2.12194 a4 2.10670 0.00855 -0.00109 0.00000 -0.00109 2.10561 a5 2.10908 -0.00012 0.00168 0.00000 0.00168 2.11076 a6 1.90552 0.01009 -0.00470 0.00000 -0.00470 1.90082 a7 1.89836 0.00294 -0.00672 0.00000 -0.00672 1.89164 a8 1.87606 -0.00056 0.00113 0.00000 0.00113 1.87719 a9 1.96963 -0.01036 0.00221 0.00000 0.00221 1.97185 a10 2.00695 0.00782 -0.00478 0.00000 -0.00478 2.00217 a11 1.88806 0.00027 -0.00109 0.00000 -0.00109 1.88697 a12 1.84394 -0.00022 -0.00307 0.00000 -0.00307 1.84087 a13 2.01475 -0.00827 0.00177 0.00000 0.00177 2.01652 a14 2.08366 -0.00044 -0.00017 0.00000 -0.00017 2.08349 a15 2.07985 -0.00072 0.00116 0.00000 0.00116 2.08101 a16 2.13224 -0.00007 0.00031 0.00000 0.00031 2.13255 a17 2.03828 0.00002 -0.00017 0.00000 -0.00017 2.03810 a18 2.07215 -0.00034 0.00160 0.00000 0.00160 2.07375 a19 1.85819 0.00254 -0.00375 0.00000 -0.00375 1.85443 a20 1.89785 -0.00009 0.00196 0.00000 0.00196 1.89981 a21 1.96064 0.00098 -0.00232 0.00000 -0.00232 1.95832 a22 1.97501 -0.00038 0.00006 0.00000 0.00006 1.97507 a23 1.91000 0.00001 -0.00011 0.00000 -0.00011 1.90989 a24 1.95132 0.00005 0.00093 0.00000 0.00093 1.95225 a25 1.97499 -0.00014 -0.00101 0.00000 -0.00101 1.97398 a26 1.89980 0.00061 0.00066 0.00000 0.00066 1.90046 a27 1.97891 -0.00060 -0.00066 0.00000 -0.00066 1.97825 a28 1.95475 0.00091 -0.00066 0.00000 -0.00066 1.95409 a29 1.90665 0.00007 0.00151 0.00000 0.00151 1.90816 a30 1.96986 0.00004 -0.00164 0.00000 -0.00164 1.96822 a31 1.95940 -0.00017 -0.00013 0.00000 -0.00013 1.95927 a32 1.93483 -0.00044 0.00070 0.00000 0.00070 1.93553 a33 1.94548 0.00045 -0.00010 0.00000 -0.00010 1.94537 a34 1.95562 -0.00014 -0.00057 0.00000 -0.00057 1.95505 a35 1.94799 -0.00058 -0.00114 0.00000 -0.00114 1.94685 a36 1.99984 -0.00016 -0.00117 0.00000 -0.00117 1.99868 a37 1.89569 -0.00098 0.00179 0.00000 0.00179 1.89749 a38 1.90407 0.00001 0.00004 0.00000 0.00004 1.90411 a39 1.89956 -0.00001 0.00004 0.00000 0.00004 1.89960 a40 1.90355 0.00016 -0.00013 0.00000 -0.00013 1.90342 d1 0.00154 -0.00004 -0.00045 0.00000 -0.00045 0.00109 d2 0.00050 -0.00120 0.00151 0.00000 0.00151 0.00201 d3 0.00949 0.00033 -0.00116 0.00000 -0.00116 0.00833 d4 3.20757 -0.00049 0.00189 0.00000 0.00189 3.20946 d6 5.77056 -0.00107 -0.01276 0.00000 -0.01276 5.75780 d7 3.71740 -0.00063 -0.01211 0.00000 -0.01211 3.70529 d8 1.57698 0.00033 -0.01366 0.00000 -0.01366 1.56332 d10 3.10182 0.00266 0.00252 0.00000 0.00252 3.10434 d11 1.05338 0.00100 0.00371 0.00000 0.00371 1.05709 d12 5.25972 -0.00872 0.00692 0.00000 0.00692 5.26664 d13 3.14268 0.00015 -0.00126 0.00000 -0.00126 3.14142 d14 3.13965 0.00032 -0.00048 0.00000 -0.00048 3.13917 d15 3.14641 0.00001 -0.00086 0.00000 -0.00086 3.14555 d16 3.13985 -0.00029 0.00122 0.00000 0.00122 3.14107 d17 3.13556 -0.00114 0.00129 0.00000 0.00129 3.13685 d18 5.91245 -0.00121 0.04223 0.00000 0.04223 5.95468 d19 3.21491 0.00026 0.00794 0.00000 0.00794 3.22285 d20 1.15072 -0.00008 0.00822 0.00000 0.00822 1.15895 d21 5.28787 -0.00019 0.01021 0.00000 0.01021 5.29808 d22 3.03838 0.00000 -0.00576 0.00000 -0.00576 3.03261 d23 0.97007 -0.00002 -0.00636 0.00000 -0.00636 0.96371 d24 5.12458 0.00005 -0.00662 0.00000 -0.00662 5.11796 d25 3.15971 -0.00018 0.00348 0.00000 0.00348 3.16319 d26 1.08061 -0.00105 0.00331 0.00000 0.00331 1.08393 d27 5.21913 0.00107 0.00338 0.00000 0.00338 5.22251 d28 3.31791 -0.00015 0.00166 0.00000 0.00166 3.31958 d29 1.24094 -0.00017 0.00144 0.00000 0.00144 1.24238 d30 5.38920 0.00013 0.00278 0.00000 0.00278 5.39198 d31 3.13327 -0.00007 -0.00054 0.00000 -0.00054 3.13273 d32 1.04777 0.00017 -0.00085 0.00000 -0.00085 1.04692 d33 5.22320 -0.00029 -0.00051 0.00000 -0.00051 5.22269 d34 1.50034 -0.00134 -0.01706 0.00000 -0.01706 1.48329 d35 -0.65923 -0.00214 -0.01508 0.00000 -0.01508 -0.67431 d36 3.53721 0.00113 -0.01682 0.00000 -0.01682 3.52039 d37 -1.04726 0.00002 -0.00849 0.00000 -0.00849 -1.05574 d38 3.14877 0.00011 -0.00880 0.00000 -0.00880 3.13997 d39 1.06269 -0.00010 -0.00843 0.00000 -0.00843 1.05427 d5 7.79719 0.02007 0.03297 0.00000 0.03297 7.83016 d9 3.92699 -0.00327 0.00000 0.00000 0.00000 3.92699 Item Value Threshold Converged? Maximum Force 0.020068 0.002500 NO RMS Force 0.003082 0.001667 NO Maximum Displacement 0.042233 0.010000 NO RMS Displacement 0.006482 0.006667 YES Predicted change in Energy=-2.661459D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.359498( 1) 3 3 N 2 1.350204( 2) 1 121.263( 42) 4 4 C 3 1.343174( 3) 2 119.642( 43) 1 0.062( 82) 0 5 5 C 4 1.365423( 4) 3 121.578( 44) 2 0.115( 83) 0 6 6 C 1 1.407450( 5) 2 120.643( 45) 3 0.477( 84) 0 7 7 C 6 1.494965( 6) 1 120.938( 46) 2 183.888( 85) 0 8 8 Si 7 1.958093( 7) 6 108.909( 47) 1 448.635( 86) 0 9 9 C 8 1.885120( 8) 7 108.383( 48) 6 329.897( 87) 0 10 10 C 8 1.878869( 9) 7 107.555( 49) 6 212.297( 88) 0 11 11 C 8 1.877808( 10) 7 112.978( 50) 6 89.572( 89) 0 12 12 Si 7 1.935202( 11) 6 114.716( 51) 1 225.000( 90) 0 13 13 C 12 1.879000( 12) 7 108.115( 52) 6 177.865( 91) 0 14 14 C 12 1.884640( 13) 7 105.474( 53) 6 60.567( 92) 0 15 15 C 12 1.888899( 14) 7 115.538( 54) 6 301.756( 93) 0 16 16 C 3 1.494736( 15) 2 119.375( 55) 1 179.990( 94) 0 17 17 H 1 1.069927( 16) 2 119.233( 56) 3 179.861( 95) 0 18 18 H 2 1.069451( 17) 1 122.186( 57) 6 180.227( 96) 0 19 19 H 4 1.068848( 18) 3 116.775( 58) 2 179.970( 97) 0 20 20 H 5 1.067521( 19) 4 118.817( 59) 3 179.728( 98) 0 21 21 H 7 1.094736( 20) 6 106.251( 60) 1 341.178( 99) 0 22 22 H 9 1.088502( 21) 8 108.851( 61) 7 184.656(100) 0 23 23 H 9 1.087632( 22) 8 112.203( 62) 7 66.403(101) 0 24 24 H 9 1.087188( 23) 8 113.163( 63) 7 303.557(102) 0 25 25 H 10 1.088611( 24) 8 109.429( 64) 7 173.756(103) 0 26 26 H 10 1.088220( 25) 8 111.856( 65) 7 55.217(104) 0 27 27 H 10 1.084739( 26) 8 113.101( 66) 7 293.238(105) 0 28 28 H 11 1.088892( 27) 8 108.888( 67) 7 181.237(106) 0 29 29 H 11 1.085726( 28) 8 113.346( 68) 7 62.104(107) 0 30 30 H 11 1.087979( 29) 8 111.961( 69) 7 299.228(108) 0 31 31 H 13 1.088427( 30) 12 109.330( 70) 7 190.198(109) 0 32 32 H 13 1.087139( 31) 12 112.771( 71) 7 71.183(110) 0 33 33 H 13 1.087175( 32) 12 112.258( 72) 7 308.938(111) 0 34 34 H 14 1.087941( 33) 12 110.898( 73) 7 179.492(112) 0 35 35 H 14 1.088037( 34) 12 111.462( 74) 7 59.984(113) 0 36 36 H 14 1.088720( 35) 12 112.016( 75) 7 299.238(114) 0 37 37 H 15 1.088331( 36) 12 111.546( 76) 7 84.986(115) 0 38 38 H 15 1.080843( 37) 12 114.516( 77) 7 -38.635(116) 0 39 39 H 15 1.091463( 38) 12 108.718( 78) 7 201.703(117) 0 40 40 H 16 1.079346( 39) 3 109.098( 79) 2 -60.490(118) 0 41 41 H 16 1.077774( 40) 3 108.839( 80) 2 179.907(119) 0 42 42 H 16 1.079248( 41) 3 109.058( 81) 2 60.405(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.359498 3 7 0 1.154144 0.000000 2.060214 4 6 0 2.327830 0.001268 1.407086 5 6 0 2.386994 0.004904 0.042951 6 6 0 1.210877 -0.010087 -0.717350 7 6 0 1.220804 0.076787 -2.209756 8 14 0 1.260330 1.962607 -2.735351 9 6 0 0.375120 2.968094 -1.409050 10 6 0 0.314972 2.120449 -4.351375 11 6 0 3.003534 2.638518 -2.910131 12 14 0 2.414751 -1.169649 -3.084910 13 6 0 2.232437 -0.947584 -4.941813 14 6 0 1.806453 -2.882547 -2.587091 15 6 0 4.233043 -1.039661 -2.590084 16 6 0 1.104900 0.000222 3.554138 17 1 0 -0.933657 -0.002265 -0.522516 18 1 0 -0.905092 0.003959 1.929163 19 1 0 3.212582 0.001710 2.006794 20 1 0 3.343727 0.010218 -0.430584 21 1 0 0.214443 -0.200638 -2.539484 22 1 0 0.319708 4.005835 -1.732870 23 1 0 0.908752 2.958428 -0.461375 24 1 0 -0.644092 2.635216 -1.229114 25 1 0 0.222457 3.172472 -4.615503 26 1 0 -0.693869 1.720387 -4.271291 27 1 0 0.804703 1.622448 -5.181325 28 1 0 2.947730 3.691662 -3.181166 29 1 0 3.582974 2.140033 -3.681210 30 1 0 3.557713 2.581298 -1.975621 31 1 0 2.753742 -1.754160 -5.454014 32 1 0 2.660265 -0.013762 -5.297918 33 1 0 1.193784 -0.984131 -5.260899 34 1 0 2.417207 -3.658919 -3.042989 35 1 0 0.779717 -3.048753 -2.906485 36 1 0 1.846170 -3.032509 -1.509480 37 1 0 4.444199 -1.613239 -1.689592 38 1 0 4.586462 -0.028989 -2.442241 39 1 0 4.843498 -1.479827 -3.380585 40 1 0 0.591214 0.887937 3.890406 41 1 0 2.112916 -0.001465 3.935581 42 1 0 0.589696 -0.886692 3.889882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359498 0.000000 3 N 2.361468 1.350204 0.000000 4 C 2.720052 2.328316 1.343174 0.000000 5 C 2.387386 2.725997 2.364169 1.365423 0.000000 6 C 1.407450 2.404084 2.778162 2.400196 1.400548 7 C 2.525724 3.773040 4.271181 3.783221 2.537687 8 Si 3.594775 4.712541 5.182716 4.705974 3.580633 9 C 3.306920 4.076168 4.631657 4.532742 3.864768 10 C 4.850771 6.099965 6.805071 6.457740 5.298953 11 C 4.944882 5.849164 5.923373 5.103923 4.004589 12 Si 4.088493 5.191518 5.424898 4.642913 3.341237 13 C 5.504835 6.751904 7.147658 6.420120 5.077302 14 C 4.273803 5.210366 5.507452 4.953956 3.948610 15 C 5.070314 5.882070 5.673252 4.548708 3.381107 16 C 3.721922 2.457082 1.494736 2.470909 3.737944 17 H 1.069927 2.100880 3.321056 3.789548 3.368461 18 H 2.130933 1.069451 2.063406 3.274806 3.794157 19 H 3.787863 3.277145 2.059132 1.068848 2.130325 20 H 3.371353 3.792758 3.316392 2.099800 1.067521 21 H 2.556407 3.910025 4.698990 4.481359 3.381005 22 H 4.376273 5.070667 5.579470 5.470689 4.840936 23 H 3.129057 3.590781 3.894987 3.774881 3.341085 24 H 2.978245 3.749684 4.582324 4.766503 4.210009 25 H 5.605081 6.768656 7.449686 7.124655 6.034890 26 H 4.656728 5.928488 6.816365 6.658078 5.572009 27 H 5.488717 6.786917 7.429289 6.953798 5.693255 28 H 5.695375 6.552488 6.657130 5.920755 4.929658 29 H 5.564957 6.544171 6.591123 5.660429 4.456289 30 H 4.819077 5.517557 5.359870 4.428530 3.476064 31 H 6.356606 7.555403 7.880318 7.094901 5.783202 32 H 5.928333 7.169266 7.510705 6.713257 5.347888 33 H 5.483675 6.798771 7.387068 6.835137 5.525646 34 H 5.337636 6.213893 6.405130 5.762649 4.790359 35 H 4.283750 5.301081 5.839794 5.505105 4.539530 36 H 3.857847 4.564590 4.734736 4.235818 3.453753 37 H 5.020773 5.625868 5.242905 4.083512 3.138819 38 H 5.196250 5.957323 5.661603 4.463144 3.318883 39 H 6.089147 6.936695 6.738213 5.607497 4.467598 40 H 4.034008 2.746536 2.110669 3.157355 4.336760 41 H 4.466902 3.331759 2.106240 2.537613 3.902272 42 H 4.033007 2.745325 2.110097 3.158141 4.338675 6 7 8 9 10 6 C 0.000000 7 C 1.494965 0.000000 8 Si 2.822463 1.958093 0.000000 9 C 3.169622 3.117045 1.885120 0.000000 10 C 4.306735 3.095742 1.878869 3.062580 0.000000 11 C 3.877759 3.198612 1.877808 3.044737 3.094179 12 Si 2.898144 1.935202 3.356472 4.908108 4.103383 13 C 4.446186 3.088183 3.779243 5.591295 3.665804 14 C 3.478745 3.040234 4.878089 6.137304 5.510643 15 C 3.701438 3.234918 4.227498 5.686872 5.332891 16 C 4.272815 5.765568 6.590356 5.828728 8.222924 17 H 2.153381 2.737651 3.683876 3.364799 4.552489 18 H 3.388444 4.653535 5.503004 4.644212 6.738935 19 H 3.380521 4.663916 5.490386 5.340281 7.301473 20 H 2.152138 2.770684 3.669375 4.303377 5.385075 21 H 2.085512 1.094736 2.410783 3.368169 2.946269 22 H 4.237110 4.059165 2.462625 1.088502 3.226650 23 H 2.994810 3.384978 2.507237 1.087632 4.023293 24 H 3.271153 3.314371 2.519520 1.087188 3.306555 25 H 5.128475 4.045687 2.464939 3.216585 1.088611 26 H 4.387835 3.258423 2.497334 3.300294 1.088220 27 H 4.770453 3.375267 2.511193 4.028072 1.084739 28 H 4.773886 4.122285 2.456766 3.206597 3.281694 29 H 4.362834 3.464392 2.514120 4.017303 3.336067 30 H 3.715665 3.433445 2.497586 3.255690 4.046228 31 H 5.278087 4.028334 4.841050 6.657271 4.709141 32 H 4.804408 3.408371 3.525989 5.407092 3.309260 33 H 4.646815 3.230441 3.881506 5.579161 3.352308 34 H 4.491971 4.010132 5.747570 7.124407 6.287477 35 H 3.769841 3.232490 5.037262 6.213571 5.387425 36 H 3.188432 3.247951 5.176596 6.179102 6.080618 37 H 3.737609 3.676552 4.900745 6.133899 6.170578 38 H 3.790802 3.375337 3.887868 5.271185 5.148836 39 H 4.738026 4.113125 5.010566 6.605857 5.866172 40 H 4.735171 6.185978 6.745612 5.697190 8.338006 41 H 4.739569 6.210246 7.006127 6.356358 8.741210 42 H 4.730844 6.207429 7.243063 6.556225 8.777054 11 12 13 14 15 11 C 0.000000 12 Si 3.857376 0.000000 13 C 4.193144 1.879000 0.000000 14 C 5.658579 1.884640 3.077379 0.000000 15 C 3.891417 1.888899 3.088938 3.047061 0.000000 16 C 7.235481 6.867407 8.622695 6.820354 6.972668 17 H 5.308099 4.374984 5.517968 4.479587 5.660903 18 H 6.755518 6.126961 7.613136 6.006742 6.921934 19 H 5.583243 5.285269 7.081312 5.603563 4.822560 20 H 3.629304 3.049678 4.743790 3.921968 2.560580 21 H 3.997151 2.465325 3.225122 3.119198 4.105565 22 H 3.233949 5.744812 6.204210 7.098586 6.442519 23 H 3.238342 5.117812 6.089615 6.280250 5.618455 24 H 4.016342 5.222787 5.907200 6.188295 6.256470 25 H 3.305720 5.099302 4.595798 6.579267 6.158668 26 H 4.045554 4.407190 4.016333 5.502285 5.892265 27 H 3.320478 3.844869 2.949721 5.294198 5.055183 28 H 1.088892 4.891388 5.013395 6.698930 4.938302 29 H 1.085726 3.560101 3.598118 5.438698 3.423975 30 H 1.087979 4.075106 4.796631 5.770131 3.734298 31 H 5.082259 2.463578 1.088427 3.223330 3.301656 32 H 3.585241 2.508736 1.087139 4.038255 3.295219 33 H 4.682402 2.502019 1.087175 3.335955 4.046410 34 H 6.326069 2.489624 3.315270 1.087941 3.219146 35 H 6.106589 2.497239 3.266170 1.088037 4.007746 36 H 5.954986 2.505097 4.034479 1.088720 3.291855 37 H 4.652168 2.502468 3.988976 3.061756 1.088331 38 H 3.136906 2.535836 3.554310 3.986506 1.080843 39 H 4.535148 2.466262 3.088423 3.438153 1.091463 40 H 7.425033 7.497598 9.169015 7.592847 7.679538 41 H 7.390973 7.123416 8.928469 7.137213 6.939531 42 H 8.030809 7.215166 8.983381 6.885863 7.435545 16 17 18 19 20 16 C 0.000000 17 H 4.557941 0.000000 18 H 2.584691 2.451853 0.000000 19 H 2.614689 4.856822 4.118406 0.000000 20 H 4.570608 4.278391 4.860135 2.440918 0.000000 21 H 6.161614 2.329302 4.611293 5.449626 3.779463 22 H 6.679365 4.370441 5.561082 6.195710 5.177413 23 H 4.991373 3.487681 4.211127 4.487947 3.823872 24 H 5.734254 2.745804 4.119023 5.681583 4.840555 25 H 8.808230 5.307363 7.358226 7.927761 6.103747 26 H 8.211692 4.132596 6.437109 7.591347 5.829056 27 H 8.889885 5.231261 7.490123 7.752014 5.622764 28 H 7.898548 5.981529 7.386396 6.371877 4.612542 29 H 7.941656 5.913269 7.495454 6.087939 3.893574 30 H 6.576966 5.381331 6.465806 4.757417 3.007221 31 H 9.324341 6.402009 8.425518 7.678363 5.356861 32 H 8.987672 5.976695 8.058709 7.325579 4.915144 33 H 8.870272 5.286052 7.555038 7.607022 5.379863 34 H 7.657254 5.563469 7.012606 6.287538 4.598442 35 H 7.151339 4.230845 5.961638 6.274111 4.696972 36 H 5.948711 4.228938 5.349191 4.841255 3.558776 37 H 6.422685 5.733990 6.657750 4.217607 2.330612 38 H 6.933880 5.844466 7.019076 4.656436 2.364887 39 H 8.016111 6.612660 7.965007 5.820540 3.629332 40 H 1.079346 4.753059 2.620462 3.347381 5.197853 41 H 1.077774 5.399651 3.624102 2.220247 4.536345 42 H 1.079248 4.751007 2.621463 3.348852 5.201496 21 22 23 24 25 21 H 0.000000 22 H 4.284405 0.000000 23 H 3.844516 1.749495 0.000000 24 H 3.239787 1.749650 1.762162 0.000000 25 H 3.960782 3.002254 4.215875 3.536550 0.000000 26 H 2.741263 3.562892 4.314696 3.177142 1.751196 27 H 3.263645 4.219905 4.906485 4.329512 1.749782 28 H 4.799230 3.017079 3.477402 4.222294 3.123139 29 H 4.257849 4.233929 4.264806 4.911829 3.637569 30 H 4.385723 3.545831 3.074437 4.267944 4.294461 31 H 4.166048 7.276606 7.109073 6.975793 5.601983 32 H 3.691331 5.860456 5.940864 5.872906 4.069482 33 H 2.996510 6.173392 6.217753 5.721255 4.317101 34 H 4.131028 8.053843 7.261505 7.230341 7.345586 35 H 2.926770 7.166324 6.487022 6.094942 6.475718 36 H 3.426796 7.205434 6.153747 6.197025 7.126402 37 H 4.539668 6.970459 5.908303 6.644706 7.020476 38 H 4.376468 5.915084 5.135567 5.994028 5.832406 39 H 4.875646 7.298777 6.610758 7.188606 6.672550 40 H 6.532260 6.435544 4.829675 5.548734 8.815076 41 H 6.750580 7.169755 5.435457 6.420845 9.314974 42 H 6.476745 7.458220 5.815512 6.334839 9.431503 26 27 28 29 30 26 H 0.000000 27 H 1.755981 0.000000 28 H 4.282002 3.588154 0.000000 29 H 4.337705 3.199536 1.749608 0.000000 30 H 4.907873 4.333012 1.748807 1.761926 0.000000 31 H 5.035606 3.908273 5.904274 4.358349 5.616207 32 H 3.912984 2.476669 4.277083 2.846748 4.310152 33 H 3.443396 2.636660 5.409682 4.238402 5.393839 34 H 6.334386 5.921612 7.370997 5.949302 6.432755 35 H 5.174828 5.195733 7.085826 5.948274 6.346751 36 H 6.055527 6.019611 7.015870 5.872656 5.887401 37 H 6.646651 5.992312 5.710183 4.335355 4.296721 38 H 5.855565 4.952932 4.132154 2.691968 2.844232 39 H 6.457333 5.401726 5.511624 3.844826 4.485521 40 H 8.304078 9.103921 7.963741 8.236973 6.788068 41 H 8.842825 9.352352 8.061276 8.047520 6.610629 42 H 8.663091 9.414287 8.747649 8.685747 7.432375 31 32 33 34 35 31 H 0.000000 32 H 1.749883 0.000000 33 H 1.750345 1.758850 0.000000 34 H 3.091020 4.293129 3.683800 0.000000 35 H 3.473133 4.297277 3.158700 1.752800 0.000000 36 H 4.244668 4.912010 4.323725 1.752176 1.757614 37 H 4.128967 4.331370 4.869826 3.182010 4.119461 38 H 3.925029 3.444613 4.513025 4.271178 4.881169 39 H 2.956593 3.254538 4.135421 3.278613 4.381851 40 H 9.948637 9.461465 9.360241 8.490000 7.856894 41 H 9.573248 9.249716 9.294390 7.884795 7.607710 42 H 9.630367 9.458590 9.171216 7.686984 7.134509 36 37 38 39 40 36 H 0.000000 37 H 2.965893 0.000000 38 H 4.171376 1.759707 0.000000 39 H 3.859512 1.742611 1.746851 0.000000 40 H 6.789961 7.227569 7.543552 8.749602 0.000000 41 H 6.237553 6.298831 6.840746 7.947824 1.763137 42 H 5.944440 6.820234 7.536947 8.444307 1.774630 41 42 41 H 0.000000 42 H 1.762360 0.000000 Interatomic angles: C1-C2-N3=121.2632 C2-N3-C4=119.6419 N3-C4-C5=121.5783 C2-C1-C6=120.6426 C1-C6-C7=120.9376 C6-C7-Si8=108.9088 C7-Si8-C9=108.3827 C7-Si8-C10=107.5551 C9-Si8-C10=108.9086 C7-Si8-C11=112.9784 C9-Si8-C11=108.0239 C10-Si8-C11=110.9033 C6-C7-Si12=114.7161 Si8-C7-Si12=119.1088 C7-Si12-C13=108.1152 C7-Si12-C14=105.4741 C13-Si12-C14=109.7024 C7-Si12-C15=115.5379 C13-Si12-C15=110.1301 C14-Si12-C15=107.701 C2-N3-C16=119.3753 C4-N3-C16=120.9828 C2-C1-H17=119.2332 C6-C1-H17=120.1213 C1-C2-H18=122.1861 N3-C2-H18=116.5502 N3-C4-H19=116.7747 C5-C4-H19=121.6468 C4-C5-H20=118.8169 C6-C7-H21=106.2511 Si8-C7-H21=100.4731 Si12-C7-H21=105.529 Si8-C9-H22=108.851 Si8-C9-H23=112.2034 H22-C9-H23=107.0172 Si8-C9-H24=113.1631 H22-C9-H24=107.0626 H23-C9-H24=108.242 Si8-C10-H25=109.4286 Si8-C10-H26=111.8557 H25-C10-H26=107.1182 Si8-C10-H27=113.1008 H25-C10-H27=107.2413 H26-C10-H27=107.8225 Si8-C11-H28=108.8882 Si8-C11-H29=113.3455 H28-C11-H29=107.1353 Si8-C11-H30=111.961 H28-C11-H30=106.904 H29-C11-H30=108.3021 Si12-C13-H31=109.3297 Si12-C13-H32=112.7705 H31-C13-H32=107.092 Si12-C13-H33=112.2576 H31-C13-H33=107.1304 H32-C13-H33=107.9814 Si12-C14-H34=110.8977 Si12-C14-H35=111.4617 H34-C14-H35=107.3216 Si12-C14-H36=112.016 H34-C14-H36=107.2173 H35-C14-H36=107.6943 Si12-C15-H37=111.5461 Si12-C15-H38=114.5158 H37-C15-H38=108.4328 Si12-C15-H39=108.718 H37-C15-H39=106.1529 H38-C15-H39=107.0547 N3-C16-H40=109.0977 N3-C16-H41=108.8392 H40-C16-H41=109.6422 N3-C16-H42=109.0581 H40-C16-H42=110.5958 H41-C16-H42=109.578 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.728936 0.318122 -1.333022 2 6 0 -3.068537 0.265222 -1.107406 3 7 0 -3.565025 -0.205498 0.056628 4 6 0 -2.724162 -0.629877 1.014212 5 6 0 -1.369943 -0.596174 0.842937 6 6 0 -0.818862 -0.128522 -0.356706 7 6 0 0.655842 0.005870 -0.561909 8 14 0 1.234021 1.750649 0.113061 9 6 0 -0.193049 2.966642 -0.083179 10 6 0 2.672000 2.322361 -0.952542 11 6 0 1.718441 1.711137 1.926880 12 14 0 1.683403 -1.568558 -0.103324 13 6 0 3.488805 -1.221416 -0.491467 14 6 0 1.041919 -2.934213 -1.232640 15 6 0 1.505110 -2.166547 1.679528 16 6 0 -5.045356 -0.244504 0.259934 17 1 0 -1.371048 0.695101 -2.268194 18 1 0 -3.781869 0.594468 -1.832995 19 1 0 -3.166383 -0.992750 1.917096 20 1 0 -0.742392 -0.940450 1.634932 21 1 0 0.803718 0.149470 -1.637064 22 1 0 0.146233 3.957765 0.212457 23 1 0 -1.037444 2.715815 0.554808 24 1 0 -0.551114 3.044198 -1.106776 25 1 0 2.946634 3.338590 -0.675182 26 1 0 2.412158 2.337844 -2.009172 27 1 0 3.557948 1.707122 -0.837496 28 1 0 2.006082 2.714563 2.236853 29 1 0 2.561443 1.058692 2.132949 30 1 0 0.889119 1.409061 2.563020 31 1 0 4.058184 -2.145786 -0.413870 32 1 0 3.938160 -0.510568 0.197480 33 1 0 3.627618 -0.843633 -1.501398 34 1 0 1.571712 -3.867281 -1.052865 35 1 0 1.179351 -2.680596 -2.281742 36 1 0 -0.017512 -3.129732 -1.075506 37 1 0 0.636972 -2.811798 1.799749 38 1 0 1.447572 -1.375831 2.414156 39 1 0 2.374121 -2.776358 1.932990 40 1 0 -5.437790 0.758628 0.191307 41 1 0 -5.251850 -0.648210 1.237676 42 1 0 -5.487999 -0.877718 -0.493646 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5537397 0.3082141 0.2437957 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1426.8368797530 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.67634756 A.U. after 12 cycles Convg = 0.3921D-08 -V/T = 2.0050 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000398547 -0.006280315 0.000559738 2 6 0.000380918 0.000054194 -0.000753963 3 7 -0.000034085 -0.000294933 0.000556132 4 6 0.000325021 0.000449541 -0.000900509 5 6 0.000912258 -0.001571095 0.002980473 6 6 0.000779214 0.007879663 -0.003039044 7 6 -0.000996137 0.002925583 0.005451843 8 14 -0.000039496 -0.000211438 -0.001571156 9 6 0.000707762 0.001010410 0.000238693 10 6 0.000024491 0.000024639 0.000177480 11 6 0.000300058 -0.000626013 0.001298291 12 14 -0.005263979 -0.004957725 -0.002341578 13 6 0.001217624 0.000406109 -0.000048597 14 6 -0.000427855 -0.000086304 -0.000148152 15 6 -0.000381181 -0.002328517 -0.000260103 16 6 -0.000104069 -0.000204558 -0.000156395 17 1 0.000575488 0.000179748 0.000846148 18 1 -0.000018988 0.000004475 -0.000048602 19 1 -0.000015979 0.000194602 -0.000022878 20 1 -0.000787323 0.000830404 0.000882235 21 1 0.002493199 -0.002185304 -0.002609409 22 1 -0.000174110 0.000021765 -0.000058776 23 1 -0.000612964 0.000302077 -0.000104089 24 1 0.000177598 -0.000054103 -0.000295405 25 1 -0.000003663 -0.000032862 0.000010750 26 1 0.000096753 -0.000001198 -0.000002390 27 1 0.000058314 -0.000174489 -0.000204107 28 1 0.000227767 -0.000217448 -0.000042531 29 1 0.000410065 -0.000745058 -0.000181081 30 1 0.000730815 -0.000267441 -0.000225644 31 1 0.000067561 0.000092796 -0.000004011 32 1 -0.000070143 -0.000011481 -0.000221729 33 1 -0.000048655 0.000097163 0.000218549 34 1 0.000098730 0.000027013 -0.000099415 35 1 0.000041710 -0.000131581 0.000017182 36 1 0.000145658 0.000025202 -0.000164512 37 1 -0.000451547 0.000598368 -0.000097219 38 1 0.001901950 0.003927141 -0.000582526 39 1 -0.001730918 0.001278525 0.000841414 40 1 -0.000002561 -0.000019477 0.000012954 41 1 -0.000043381 0.000062997 -0.000022362 42 1 -0.000067375 0.000008930 0.000114302 ------------------------------------------------------------------- Cartesian Forces: Max 0.007879663 RMS 0.001506464 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.002641( 1) 3 N 2 0.001943( 2) 1 0.016477( 42) 4 C 3 -0.001050( 3) 2 0.008677( 43) 1 -0.000454( 82) 0 5 C 4 -0.003856( 4) 3 0.001641( 44) 2 -0.001683( 83) 0 6 C 1 0.001395( 5) 2 0.014249( 45) 3 0.000071( 84) 0 7 C 6 0.000921( 6) 1 -0.002701( 46) 2 -0.000837( 85) 0 8 Si 7 -0.000639( 7) 6 0.009208( 47) 1 0.016936( 86) 0 9 C 8 0.000482( 8) 7 0.004415( 48) 6 -0.001151( 87) 0 10 C 8 -0.000088( 9) 7 -0.000601( 49) 6 -0.000524( 88) 0 11 C 8 0.000802( 10) 7 -0.009592( 50) 6 0.000240( 89) 0 12 Si 7 -0.001032( 11) 6 0.010549( 51) 1 0.004157( 90) 0 13 C 12 0.000011( 12) 7 0.001122( 52) 6 0.003599( 91) 0 14 C 12 0.000092( 13) 7 0.001083( 53) 6 0.000990( 92) 0 15 C 12 -0.000424( 14) 7 -0.007769( 54) 6 -0.009102( 93) 0 16 C 3 -0.000044( 15) 2 -0.000528( 55) 1 0.000207( 94) 0 17 H 1 -0.000916( 16) 2 -0.000924( 56) 3 0.000315( 95) 0 18 H 2 -0.000010( 17) 1 -0.000104( 57) 6 -0.000008( 96) 0 19 H 4 -0.000026( 18) 3 0.000020( 58) 2 -0.000351( 97) 0 20 H 5 -0.001093( 19) 4 -0.000890( 59) 3 -0.001478( 98) 0 21 H 7 -0.000952( 20) 6 0.005949( 60) 1 -0.005832( 99) 0 22 H 9 0.000047( 21) 8 0.000080( 61) 7 0.000340( 100) 0 23 H 9 -0.000394( 22) 8 0.001165( 62) 7 -0.000070( 101) 0 24 H 9 -0.000199( 23) 8 -0.000541( 63) 7 -0.000215( 102) 0 25 H 10 -0.000034( 24) 8 0.000003( 64) 7 -0.000013( 103) 0 26 H 10 -0.000089( 25) 8 -0.000030( 65) 7 -0.000065( 104) 0 27 H 10 0.000263( 26) 8 0.000064( 66) 7 0.000141( 105) 0 28 H 11 -0.000211( 27) 8 0.000447( 67) 7 -0.000186( 106) 0 29 H 11 0.000690( 28) 8 -0.000322( 68) 7 -0.000953( 107) 0 30 H 11 0.000193( 29) 8 0.001178( 69) 7 0.001029( 108) 0 31 H 13 -0.000035( 30) 12 0.000043( 70) 7 -0.000209( 109) 0 32 H 13 0.000035( 31) 12 0.000470( 71) 7 -0.000048( 110) 0 33 H 13 -0.000021( 32) 12 -0.000426( 72) 7 0.000242( 111) 0 34 H 14 0.000078( 33) 12 -0.000243( 73) 7 -0.000035( 112) 0 35 H 14 -0.000024( 34) 12 0.000264( 74) 7 0.000091( 113) 0 36 H 14 -0.000161( 35) 12 -0.000118( 75) 7 -0.000268( 114) 0 37 H 15 -0.000483( 36) 12 -0.000534( 76) 7 -0.000995( 115) 0 38 H 15 0.004214( 37) 12 0.000448( 77) 7 -0.002328( 116) 0 39 H 15 -0.002093( 38) 12 -0.001494( 78) 7 0.001285( 117) 0 40 H 16 -0.000011( 39) 3 0.000036( 79) 2 0.000022( 118) 0 41 H 16 -0.000049( 40) 3 -0.000011( 80) 2 0.000121( 119) 0 42 H 16 0.000060( 41) 3 0.000209( 81) 2 -0.000115( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.016935696 RMS 0.003518944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 7 out of a maximum of 130 on scan point 11 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 6 7 Eigenvalues --- 0.00168 0.00309 0.00393 0.00470 0.00729 Eigenvalues --- 0.00868 0.01101 0.02066 0.03591 0.04099 Eigenvalues --- 0.05139 0.06735 0.07668 0.07738 0.07839 Eigenvalues --- 0.07995 0.08063 0.08189 0.08274 0.08370 Eigenvalues --- 0.08506 0.08886 0.09198 0.09325 0.09670 Eigenvalues --- 0.09930 0.10713 0.13088 0.13164 0.16034 Eigenvalues --- 0.16958 0.17708 0.17817 0.18319 0.18684 Eigenvalues --- 0.18738 0.19362 0.19634 0.19899 0.20099 Eigenvalues --- 0.20561 0.21035 0.21369 0.21809 0.22273 Eigenvalues --- 0.23120 0.24359 0.26556 0.28279 0.28466 Eigenvalues --- 0.29918 0.30130 0.30271 0.30698 0.31144 Eigenvalues --- 0.31498 0.31641 0.31736 0.32329 0.32490 Eigenvalues --- 0.32689 0.33114 0.33222 0.33668 0.33801 Eigenvalues --- 0.33892 0.34106 0.34237 0.34838 0.35099 Eigenvalues --- 0.35139 0.36043 0.36171 0.36404 0.37624 Eigenvalues --- 0.38111 0.38337 0.38367 0.38405 0.38416 Eigenvalues --- 0.38454 0.38502 0.38528 0.38584 0.38611 Eigenvalues --- 0.38654 0.38758 0.38982 0.39200 0.39289 Eigenvalues --- 0.39471 0.39557 0.39875 0.40264 0.40639 Eigenvalues --- 0.40811 0.41166 0.41249 0.41316 0.41614 Eigenvalues --- 0.42657 0.43784 0.44855 0.46582 0.47271 Eigenvalues --- 0.49208 0.50062 0.51843 0.54270 0.56260 Eigenvalues --- 0.58912 0.61756 0.67957 0.76395 0.83989 Eigenvalues --- 0.98927 2.12092 3.47216 24.156081000.00000 RFO step: Lambda=-3.30413221D-03. Quartic linear search produced a step of 0.22926. Maximum step size ( 0.071) exceeded in Quadratic search. -- Step size scaled by 0.155 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.56908 0.00264 0.00008 -0.00030 -0.00023 2.56885 r2 2.55152 0.00194 0.00002 -0.00031 -0.00029 2.55123 r3 2.53823 -0.00105 0.00010 0.00007 0.00017 2.53840 r4 2.58028 -0.00386 0.00000 -0.00050 -0.00050 2.57977 r5 2.65970 0.00139 -0.00015 0.00057 0.00042 2.66012 r6 2.82507 0.00092 -0.00009 -0.00178 -0.00186 2.82321 r7 3.70026 -0.00064 -0.00063 0.00002 -0.00061 3.69965 r8 3.56236 0.00048 -0.00007 0.00025 0.00018 3.56254 r9 3.55055 -0.00009 -0.00004 -0.00013 -0.00017 3.55038 r10 3.54854 0.00080 -0.00017 0.00090 0.00073 3.54928 r11 3.65700 -0.00103 -0.00028 0.00390 0.00362 3.66062 r12 3.55079 0.00001 -0.00008 -0.00006 -0.00014 3.55065 r13 3.56145 0.00009 0.00000 -0.00047 -0.00047 3.56099 r14 3.56950 -0.00042 -0.00019 -0.00020 -0.00039 3.56912 r15 2.82464 -0.00004 0.00003 -0.00022 -0.00020 2.82445 r16 2.02187 -0.00092 0.00011 -0.00033 -0.00022 2.02165 r17 2.02097 -0.00001 0.00000 0.00002 0.00002 2.02099 r18 2.01983 -0.00003 0.00000 -0.00002 -0.00002 2.01981 r19 2.01732 -0.00109 0.00013 -0.00072 -0.00059 2.01673 r20 2.06875 -0.00095 0.00015 -0.00084 -0.00069 2.06806 r21 2.05697 0.00005 -0.00002 0.00002 -0.00001 2.05696 r22 2.05533 -0.00039 0.00005 -0.00032 -0.00026 2.05506 r23 2.05449 -0.00020 0.00003 0.00009 0.00013 2.05461 r24 2.05718 -0.00003 0.00001 0.00004 0.00005 2.05722 r25 2.05644 -0.00009 -0.00001 -0.00005 -0.00006 2.05638 r26 2.04986 0.00026 0.00001 -0.00023 -0.00022 2.04963 r27 2.05771 -0.00021 0.00002 -0.00014 -0.00013 2.05758 r28 2.05172 0.00069 0.00002 0.00025 0.00027 2.05199 r29 2.05598 0.00019 0.00004 -0.00010 -0.00005 2.05593 r30 2.05683 -0.00003 -0.00001 0.00005 0.00004 2.05687 r31 2.05440 0.00004 0.00006 -0.00019 -0.00012 2.05427 r32 2.05446 -0.00002 -0.00001 -0.00016 -0.00017 2.05429 r33 2.05591 0.00008 -0.00002 0.00002 0.00001 2.05592 r34 2.05609 -0.00002 0.00001 -0.00007 -0.00006 2.05603 r35 2.05738 -0.00016 0.00003 -0.00004 -0.00002 2.05737 r36 2.05665 -0.00048 0.00003 -0.00063 -0.00060 2.05605 r37 2.04250 0.00421 -0.00024 0.00207 0.00183 2.04433 r38 2.06257 -0.00209 0.00020 -0.00123 -0.00103 2.06154 r39 2.03967 -0.00001 0.00000 0.00004 0.00005 2.03972 r40 2.03670 -0.00005 0.00000 -0.00001 -0.00001 2.03669 r41 2.03948 0.00006 -0.00001 0.00000 -0.00001 2.03948 a1 2.11644 0.01648 -0.00005 0.00049 0.00044 2.11688 a2 2.08814 0.00868 0.00015 -0.00078 -0.00063 2.08752 a3 2.12194 0.00164 -0.00006 0.00028 0.00022 2.12216 a4 2.10561 0.01425 -0.00025 0.00103 0.00078 2.10639 a5 2.11076 -0.00270 0.00038 -0.00161 -0.00122 2.10954 a6 1.90082 0.00921 -0.00108 0.00068 -0.00039 1.90042 a7 1.89164 0.00441 -0.00154 0.00162 0.00008 1.89172 a8 1.87719 -0.00060 0.00026 0.00266 0.00292 1.88011 a9 1.97185 -0.00959 0.00051 -0.00430 -0.00380 1.96805 a10 2.00217 0.01055 -0.00110 0.00117 0.00007 2.00224 a11 1.88697 0.00112 -0.00025 0.00413 0.00388 1.89084 a12 1.84087 0.00108 -0.00070 0.00041 -0.00029 1.84058 a13 2.01652 -0.00777 0.00041 -0.00147 -0.00106 2.01546 a14 2.08349 -0.00053 -0.00004 0.00006 0.00003 2.08352 a15 2.08101 -0.00092 0.00027 -0.00111 -0.00084 2.08017 a16 2.13255 -0.00010 0.00007 -0.00053 -0.00046 2.13209 a17 2.03810 0.00002 -0.00004 0.00006 0.00002 2.03813 a18 2.07375 -0.00089 0.00037 -0.00090 -0.00053 2.07322 a19 1.85443 0.00595 -0.00086 0.00668 0.00582 1.86025 a20 1.89981 0.00008 0.00045 0.00005 0.00050 1.90031 a21 1.95832 0.00116 -0.00053 0.00283 0.00230 1.96062 a22 1.97507 -0.00054 0.00001 -0.00272 -0.00271 1.97236 a23 1.90989 0.00000 -0.00003 -0.00124 -0.00127 1.90862 a24 1.95225 -0.00003 0.00021 -0.00034 -0.00013 1.95212 a25 1.97398 0.00006 -0.00023 0.00167 0.00144 1.97542 a26 1.90046 0.00045 0.00015 0.00044 0.00059 1.90105 a27 1.97825 -0.00032 -0.00015 -0.00190 -0.00205 1.97621 a28 1.95409 0.00118 -0.00015 0.00244 0.00228 1.95637 a29 1.90816 0.00004 0.00035 -0.00208 -0.00173 1.90643 a30 1.96822 0.00047 -0.00038 0.00066 0.00028 1.96850 a31 1.95927 -0.00043 -0.00003 0.00130 0.00127 1.96053 a32 1.93553 -0.00024 0.00016 -0.00058 -0.00042 1.93511 a33 1.94537 0.00026 -0.00002 0.00129 0.00127 1.94664 a34 1.95505 -0.00012 -0.00013 -0.00120 -0.00133 1.95372 a35 1.94685 -0.00053 -0.00026 0.00259 0.00233 1.94918 a36 1.99868 0.00045 -0.00027 0.00200 0.00173 2.00041 a37 1.89749 -0.00149 0.00041 -0.00504 -0.00463 1.89286 a38 1.90411 0.00004 0.00001 0.00001 0.00002 1.90413 a39 1.89960 -0.00001 0.00001 0.00002 0.00003 1.89963 a40 1.90342 0.00021 -0.00003 0.00018 0.00015 1.90357 d1 0.00109 -0.00045 -0.00010 0.00108 0.00098 0.00206 d2 0.00201 -0.00168 0.00035 -0.00246 -0.00212 -0.00011 d3 0.00833 0.00007 -0.00027 0.00082 0.00055 0.00888 d4 3.20946 -0.00084 0.00043 -0.00185 -0.00142 3.20804 d6 5.75780 -0.00115 -0.00293 -0.01640 -0.01933 5.73847 d7 3.70529 -0.00052 -0.00278 -0.01562 -0.01839 3.68690 d8 1.56332 0.00024 -0.00313 -0.01578 -0.01892 1.54440 d10 3.10434 0.00360 0.00058 0.01051 0.01108 3.11542 d11 1.05709 0.00099 0.00085 0.00675 0.00760 1.06469 d12 5.26664 -0.00910 0.00159 0.00393 0.00552 5.27216 d13 3.14142 0.00021 -0.00029 -0.00075 -0.00103 3.14039 d14 3.13917 0.00031 -0.00011 0.00066 0.00055 3.13972 d15 3.14555 -0.00001 -0.00020 0.00085 0.00065 3.14620 d16 3.14107 -0.00035 0.00028 -0.00247 -0.00219 3.13887 d17 3.13685 -0.00148 0.00030 -0.00266 -0.00237 3.13448 d18 5.95468 -0.00583 0.00968 0.00047 0.01015 5.96483 d19 3.22285 0.00034 0.00182 0.01168 0.01350 3.23636 d20 1.15895 -0.00007 0.00189 0.00907 0.01096 1.16990 d21 5.29808 -0.00022 0.00234 0.00945 0.01179 5.30987 d22 3.03261 -0.00001 -0.00132 -0.01061 -0.01194 3.02068 d23 0.96371 -0.00007 -0.00146 -0.00931 -0.01077 0.95294 d24 5.11796 0.00014 -0.00152 -0.01044 -0.01196 5.10600 d25 3.16319 -0.00019 0.00080 0.01053 0.01132 3.17451 d26 1.08393 -0.00095 0.00076 0.01190 0.01266 1.09659 d27 5.22251 0.00103 0.00078 0.01252 0.01330 5.23581 d28 3.31958 -0.00021 0.00038 0.00433 0.00471 3.32429 d29 1.24238 -0.00005 0.00033 0.00556 0.00589 1.24827 d30 5.39198 0.00024 0.00064 0.00386 0.00450 5.39648 d31 3.13273 -0.00004 -0.00012 0.00132 0.00120 3.13393 d32 1.04692 0.00009 -0.00020 0.00070 0.00050 1.04742 d33 5.22269 -0.00027 -0.00012 0.00026 0.00014 5.22283 d34 1.48329 -0.00099 -0.00391 -0.02393 -0.02784 1.45544 d35 -0.67431 -0.00233 -0.00346 -0.02855 -0.03201 -0.70632 d36 3.52039 0.00129 -0.00386 -0.02447 -0.02833 3.49206 d37 -1.05574 0.00002 -0.00195 -0.01390 -0.01585 -1.07159 d38 3.13997 0.00012 -0.00202 -0.01417 -0.01619 3.12379 d39 1.05427 -0.00012 -0.00193 -0.01402 -0.01595 1.03831 d5 7.83016 0.01694 0.00756 0.01440 0.02196 7.85212 d9 3.92699 0.00416 0.00000 0.00000 0.00000 3.92699 Item Value Threshold Converged? Maximum Force 0.016936 0.002500 NO RMS Force 0.003513 0.001667 NO Maximum Displacement 0.032010 0.010000 NO RMS Displacement 0.007533 0.006667 NO Predicted change in Energy=-4.924880D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.359378( 1) 3 3 N 2 1.350053( 2) 1 121.288( 42) 4 4 C 3 1.343264( 3) 2 119.606( 43) 1 0.118( 82) 0 5 5 C 4 1.365156( 4) 3 121.591( 44) 2 -0.006( 83) 0 6 6 C 1 1.407673( 5) 2 120.687( 45) 3 0.509( 84) 0 7 7 C 6 1.493979( 6) 1 120.868( 46) 2 183.807( 85) 0 8 8 Si 7 1.957768( 7) 6 108.886( 47) 1 449.893( 86) 0 9 9 C 8 1.885214( 8) 7 108.387( 48) 6 328.790( 87) 0 10 10 C 8 1.878781( 9) 7 107.722( 49) 6 211.244( 88) 0 11 11 C 8 1.878196( 10) 7 112.761( 50) 6 88.488( 89) 0 12 12 Si 7 1.937119( 11) 6 114.720( 51) 1 225.000( 90) 0 13 13 C 12 1.878923( 12) 7 108.337( 52) 6 178.500( 91) 0 14 14 C 12 1.884393( 13) 7 105.457( 53) 6 61.003( 92) 0 15 15 C 12 1.888695( 14) 7 115.477( 54) 6 302.072( 93) 0 16 16 C 3 1.494632( 15) 2 119.377( 55) 1 179.931( 94) 0 17 17 H 1 1.069813( 16) 2 119.185( 56) 3 179.893( 95) 0 18 18 H 2 1.069464( 17) 1 122.160( 57) 6 180.264( 96) 0 19 19 H 4 1.068837( 18) 3 116.776( 58) 2 179.844( 97) 0 20 20 H 5 1.067207( 19) 4 118.787( 59) 3 179.592( 98) 0 21 21 H 7 1.094371( 20) 6 106.584( 60) 1 341.760( 99) 0 22 22 H 9 1.088499( 21) 8 108.880( 61) 7 185.430(100) 0 23 23 H 9 1.087493( 22) 8 112.335( 62) 7 67.030(101) 0 24 24 H 9 1.087255( 23) 8 113.008( 63) 7 304.233(102) 0 25 25 H 10 1.088636( 24) 8 109.356( 64) 7 173.072(103) 0 26 26 H 10 1.088188( 25) 8 111.848( 65) 7 54.600(104) 0 27 27 H 10 1.084620( 26) 8 113.183( 66) 7 292.552(105) 0 28 28 H 11 1.088825( 27) 8 108.922( 67) 7 181.886(106) 0 29 29 H 11 1.085867( 28) 8 113.228( 68) 7 62.830(107) 0 30 30 H 11 1.087951( 29) 8 112.092( 69) 7 299.990(108) 0 31 31 H 13 1.088446( 30) 12 109.231( 70) 7 190.468(109) 0 32 32 H 13 1.087073( 31) 12 112.787( 71) 7 71.521(110) 0 33 33 H 13 1.087086( 32) 12 112.330( 72) 7 309.195(111) 0 34 34 H 14 1.087945( 33) 12 110.874( 73) 7 179.561(112) 0 35 35 H 14 1.088004( 34) 12 111.534( 74) 7 60.013(113) 0 36 36 H 14 1.088712( 35) 12 111.940( 75) 7 299.246(114) 0 37 37 H 15 1.088015( 36) 12 111.680( 76) 7 83.391(115) 0 38 38 H 15 1.081813( 37) 12 114.615( 77) 7 -40.469(116) 0 39 39 H 15 1.090917( 38) 12 108.453( 78) 7 200.080(117) 0 40 40 H 16 1.079371( 39) 3 109.099( 79) 2 -61.398(118) 0 41 41 H 16 1.077769( 40) 3 108.841( 80) 2 178.980(119) 0 42 42 H 16 1.079244( 41) 3 109.067( 81) 2 59.491(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.359378 3 7 0 1.153708 0.000000 2.060522 4 6 0 2.327347 0.002407 1.407128 5 6 0 2.386534 0.004745 0.043257 6 6 0 1.210505 -0.010753 -0.718404 7 6 0 1.217413 0.074331 -2.209942 8 14 0 1.296071 1.958217 -2.736860 9 6 0 0.407308 2.980121 -1.425431 10 6 0 0.378047 2.135076 -4.366513 11 6 0 3.055537 2.598619 -2.884460 12 14 0 2.411050 -1.174021 -3.087027 13 6 0 2.244219 -0.945731 -4.944553 14 6 0 1.795553 -2.886275 -2.596840 15 6 0 4.228240 -1.047784 -2.587974 16 6 0 1.103852 0.001570 3.554321 17 1 0 -0.933998 -0.001749 -0.521675 18 1 0 -0.905367 0.003873 1.928631 19 1 0 3.212214 0.004892 2.006642 20 1 0 3.343225 0.013260 -0.429607 21 1 0 0.209602 -0.192561 -2.542707 22 1 0 0.361616 4.015841 -1.757131 23 1 0 0.930031 2.973376 -0.471829 24 1 0 -0.615943 2.654767 -1.254474 25 1 0 0.298699 3.190015 -4.623297 26 1 0 -0.635390 1.743520 -4.304993 27 1 0 0.875921 1.639665 -5.193005 28 1 0 3.025963 3.655131 -3.146088 29 1 0 3.631507 2.094656 -3.654776 30 1 0 3.599645 2.520134 -1.945618 31 1 0 2.762029 -1.756719 -5.453362 32 1 0 2.684353 -0.015825 -5.295672 33 1 0 1.208094 -0.971656 -5.272470 34 1 0 2.405943 -3.662857 -3.052875 35 1 0 0.769398 -3.049320 -2.919599 36 1 0 1.832076 -3.038638 -1.519461 37 1 0 4.433098 -1.599934 -1.673129 38 1 0 4.593091 -0.036563 -2.466998 39 1 0 4.833399 -1.513941 -3.366807 40 1 0 0.604620 0.897715 3.890079 41 1 0 2.111522 -0.016831 3.936222 42 1 0 0.573985 -0.876565 3.890308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359378 0.000000 3 N 2.361523 1.350053 0.000000 4 C 2.719662 2.327838 1.343264 0.000000 5 C 2.386931 2.725388 2.364157 1.365156 0.000000 6 C 1.407673 2.404707 2.779526 2.401124 1.401218 7 C 2.524176 3.771958 4.271586 3.784220 2.539408 8 Si 3.606219 4.721608 5.183604 4.696952 3.568503 9 C 3.328494 4.099046 4.646514 4.536157 3.863579 10 C 4.875234 6.122688 6.816669 6.456236 5.293242 11 C 4.940571 5.839460 5.901069 5.068363 3.968284 12 Si 4.089160 5.192496 5.427384 4.646334 3.344962 13 C 5.511763 6.757994 7.152251 6.422595 5.079558 14 C 4.277636 5.215961 5.516662 4.965787 3.959466 15 C 5.066900 5.878559 5.670900 4.547211 3.379804 16 C 3.721786 2.456881 1.494632 2.471311 3.738028 17 H 1.069813 2.100170 3.320581 3.789019 3.368252 18 H 2.130568 1.069464 2.063298 3.274509 3.793580 19 H 3.787473 3.276781 2.059217 1.068837 2.129936 20 H 3.370740 3.791806 3.315856 2.098981 1.067207 21 H 2.558588 3.912452 4.702992 4.485984 3.386027 22 H 4.398324 5.096114 5.597219 5.475791 4.840515 23 H 3.150959 3.613757 3.912007 3.782807 3.346563 24 H 3.000146 3.776161 4.600939 4.773059 4.209702 25 H 5.624970 6.786591 7.455244 7.116339 6.023431 26 H 4.687915 5.960594 6.838166 6.666154 5.573387 27 H 5.515709 6.810981 7.441728 6.953345 5.689759 28 H 5.693356 6.543367 6.631297 5.878965 4.889387 29 H 5.561728 6.535837 6.572039 5.630383 4.426413 30 H 4.805616 5.498319 5.327555 4.381620 3.428475 31 H 6.360348 7.558326 7.882335 7.095759 5.784166 32 H 5.937183 7.176050 7.513768 6.712325 5.347269 33 H 5.495684 6.810655 7.397286 6.842408 5.531640 34 H 5.340892 6.218767 6.413380 5.773384 4.799762 35 H 4.291198 5.310364 5.852149 5.519131 4.552028 36 H 3.859869 4.569194 4.744447 4.249491 3.465789 37 H 5.001150 5.604306 5.220569 4.060747 3.115991 38 H 5.213819 5.978209 5.685871 4.488203 3.342452 39 H 6.081871 6.927524 6.729639 5.600898 4.463417 40 H 4.037843 2.752436 2.110609 3.151890 4.332511 41 H 4.466839 3.331506 2.106168 2.538359 3.902726 42 H 4.028935 2.739239 2.110110 3.164341 4.343022 6 7 8 9 10 6 C 0.000000 7 C 1.493979 0.000000 8 Si 2.821051 1.957768 0.000000 9 C 3.176529 3.116945 1.885214 0.000000 10 C 4.313499 3.098710 1.878781 3.060216 0.000000 11 C 3.860669 3.194637 1.878196 3.047528 3.095208 12 Si 2.899117 1.937119 3.343159 4.902324 4.089048 13 C 4.450066 3.094019 3.769060 5.583080 3.648027 14 C 3.484168 3.041237 4.872186 6.141174 5.509540 15 C 3.698303 3.235294 4.201883 5.672305 5.302621 16 C 4.274074 5.765841 6.591235 5.844217 8.235184 17 H 2.153526 2.735800 3.704284 3.392259 4.590236 18 H 3.388793 4.651768 5.516575 4.672354 6.768901 19 H 3.381266 4.665151 5.476120 5.338409 7.292962 20 H 2.152318 2.773517 3.646521 4.291100 5.365969 21 H 2.088766 1.094371 2.417428 3.369466 2.961847 22 H 4.244176 4.058686 2.463106 1.088499 3.216586 23 H 3.007405 3.392357 2.508963 1.087493 4.021939 24 H 3.275405 3.306473 2.517627 1.087255 3.308003 25 H 5.130740 4.046702 2.463883 3.206587 1.088636 26 H 4.398685 3.257040 2.497134 3.302768 1.088188 27 H 4.780992 3.386082 2.512101 4.026293 1.084620 28 H 4.756915 4.119387 2.457541 3.205254 3.288079 29 H 4.349285 3.463684 2.513055 4.018643 3.330647 30 H 3.690452 3.424448 2.499653 3.266986 4.048172 31 H 5.279721 4.032165 4.830028 6.648804 4.691554 32 H 4.808704 3.417860 3.517341 5.398091 3.287668 33 H 4.654338 3.236240 3.875722 5.572927 3.340886 34 H 4.496297 4.011198 5.738306 7.125466 6.281244 35 H 3.777926 3.234428 5.038473 6.222363 5.396729 36 H 3.193138 3.247330 5.170873 6.185812 6.081713 37 H 3.717809 3.664964 4.861368 6.102888 6.135801 38 H 3.807905 3.387267 3.862941 5.263651 5.107913 39 H 4.732755 4.115373 4.996539 6.599683 5.845075 40 H 4.736087 6.185769 6.746783 5.712266 8.351869 41 H 4.741035 6.211528 7.006839 6.374432 8.750489 42 H 4.732337 6.207355 7.244084 6.569542 8.791102 11 12 13 14 15 11 C 0.000000 12 Si 3.832650 0.000000 13 C 4.179072 1.878923 0.000000 14 C 5.635100 1.884393 3.078761 0.000000 15 C 3.841795 1.888695 3.082243 3.049278 0.000000 16 C 7.211910 6.870101 8.627206 6.830437 6.970705 17 H 5.316113 4.375454 5.527569 4.480764 5.657957 18 H 6.751838 6.127225 7.619862 6.010641 6.918065 19 H 5.538487 5.289344 7.082359 5.617635 4.821922 20 H 3.576751 3.056218 4.744705 3.936939 2.562736 21 H 4.000854 2.471016 3.236633 3.126382 4.108881 22 H 3.246013 5.736155 6.190400 7.099330 6.425058 23 H 3.237129 5.121872 6.090299 6.292877 5.614799 24 H 4.017434 5.213497 5.895829 6.190347 6.241251 25 H 3.312621 5.085957 4.581773 6.577872 6.127215 26 H 4.046239 4.390476 3.991648 5.501116 5.864676 27 H 3.316580 3.835178 2.935683 5.298106 5.024600 28 H 1.088825 4.868501 5.001353 6.678740 4.886140 29 H 1.085867 3.534982 3.582184 5.412913 3.371807 30 H 1.087951 4.045040 4.779437 5.736558 3.679374 31 H 5.065015 2.462166 1.088446 3.220201 3.295878 32 H 3.575897 2.508829 1.087073 4.038954 3.283315 33 H 4.675736 2.502841 1.087086 3.342136 4.041484 34 H 6.297334 2.489076 3.314721 1.087945 3.221103 35 H 6.093184 2.497960 3.271181 1.088004 4.009951 36 H 5.927795 2.503852 4.035020 1.088712 3.293452 37 H 4.581795 2.503834 3.990162 3.076452 1.088015 38 H 3.079372 2.537627 3.532997 3.995490 1.081813 39 H 4.506285 2.462031 3.084802 3.421207 1.090917 40 H 7.402327 7.499019 9.172639 7.603750 7.673380 41 H 7.365694 7.124243 8.930209 7.142439 6.936028 42 H 8.008276 7.221253 8.991620 6.900307 7.439827 16 17 18 19 20 16 C 0.000000 17 H 4.557037 0.000000 18 H 2.584538 2.450479 0.000000 19 H 2.615438 4.856285 4.118321 0.000000 20 H 4.570187 4.278240 4.859209 2.439783 0.000000 21 H 6.165316 2.329979 4.612440 5.454470 3.785122 22 H 6.699016 4.398408 5.593387 6.195128 5.164588 23 H 5.007168 3.511189 4.236608 4.490331 3.819368 24 H 5.755142 2.774027 4.152488 5.684320 4.830421 25 H 8.814073 5.341366 7.384377 7.911362 6.078482 26 H 8.235786 4.177155 6.477448 7.593656 5.817370 27 H 8.902304 5.271752 7.521071 7.743750 5.605599 28 H 7.870101 5.995131 7.385107 6.317400 4.554464 29 H 7.920930 5.920732 7.491931 6.049345 3.849290 30 H 6.543812 5.379723 6.452636 4.700734 2.940826 31 H 9.326279 6.407969 8.428718 7.678385 5.358053 32 H 8.990031 5.990301 8.067033 7.321397 4.910555 33 H 8.880894 5.300880 7.567974 7.612858 5.383509 34 H 7.666714 5.564700 7.016059 6.300887 4.612361 35 H 7.164595 4.235479 5.969267 6.289945 4.712117 36 H 5.959567 4.227226 5.351617 4.858113 3.575673 37 H 6.401166 5.717146 6.636571 4.196038 2.310101 38 H 6.959349 5.859540 7.039619 4.682093 2.390734 39 H 8.006766 6.606388 7.954801 5.814554 3.630441 40 H 1.079371 4.758146 2.631786 3.338265 5.190559 41 H 1.077769 5.398913 3.623875 2.221548 4.536349 42 H 1.079244 4.743934 2.609949 3.359378 5.207892 21 22 23 24 25 21 H 0.000000 22 H 4.283794 0.000000 23 H 3.851066 1.749809 0.000000 24 H 3.232390 1.749517 1.761840 0.000000 25 H 3.972230 2.983430 4.204782 3.531576 0.000000 26 H 2.751013 3.556552 4.319286 3.183774 1.751052 27 H 3.290154 4.209033 4.906242 4.332219 1.749668 28 H 4.806318 3.026228 3.465455 4.224028 3.136311 29 H 4.263507 4.240778 4.266295 4.910805 3.639430 30 H 4.382650 3.571764 3.082907 4.273989 4.302899 31 H 4.175330 7.262682 7.109548 6.964378 5.588128 32 H 3.706001 5.845571 5.939901 5.861339 4.052263 33 H 3.009249 6.160297 6.219867 5.711598 4.309052 34 H 4.138494 8.051126 7.271842 7.230381 7.339519 35 H 2.935386 7.171759 6.503095 6.101509 6.484863 36 H 3.432144 7.210022 6.168916 6.203054 7.126090 37 H 4.535943 6.936927 5.884705 6.615932 6.981429 38 H 4.386918 5.901802 5.143777 5.987279 5.788111 39 H 4.879005 7.291529 6.614619 7.178816 6.653531 40 H 6.536473 6.455443 4.841539 5.571663 8.821893 41 H 6.754606 7.192975 5.456021 6.443587 9.318559 42 H 6.479531 7.474912 5.828984 6.352559 9.438979 26 27 28 29 30 26 H 0.000000 27 H 1.755965 0.000000 28 H 4.289851 3.588127 0.000000 29 H 4.330414 3.188482 1.749437 0.000000 30 H 4.909714 4.328905 1.748844 1.761610 0.000000 31 H 5.011276 3.893663 5.889082 4.338662 5.594403 32 H 3.885541 2.453897 4.267707 2.836153 4.300199 33 H 3.421495 2.633562 5.406783 4.229909 5.383313 34 H 6.328224 5.919278 7.344798 5.917199 6.393772 35 H 5.183056 5.212130 7.077644 5.932339 6.322797 36 H 6.059424 6.024590 6.991268 5.843649 5.848578 37 H 6.617776 5.961378 5.636075 4.268426 4.212346 38 H 5.820991 4.904916 4.067635 2.622509 2.792037 39 H 6.434198 5.379764 5.480405 3.814373 4.451482 40 H 8.331400 9.117374 7.935608 8.217028 6.757053 41 H 8.863520 9.360207 8.029857 8.024461 6.576225 42 H 8.688521 9.430226 8.721200 8.666308 7.399339 31 32 33 34 35 31 H 0.000000 32 H 1.749747 0.000000 33 H 1.750360 1.758833 0.000000 34 H 3.085854 4.290512 3.688360 0.000000 35 H 3.472946 4.302891 3.169408 1.752846 0.000000 36 H 4.240721 4.911573 4.329763 1.752236 1.757778 37 H 4.136087 4.323231 4.873462 3.204483 4.132445 38 H 3.902576 3.412493 4.494806 4.275147 4.888986 39 H 2.950123 3.253195 4.131400 3.257136 4.367321 40 H 9.949891 9.462445 9.370754 8.499894 7.872608 41 H 9.571554 9.249649 9.302036 7.888452 7.615744 42 H 9.636720 9.464499 9.185185 7.702420 7.150795 36 37 38 39 40 36 H 0.000000 37 H 2.976374 0.000000 38 H 4.187302 1.760669 0.000000 39 H 3.839965 1.742463 1.746439 0.000000 40 H 6.801812 7.200332 7.562619 8.738481 0.000000 41 H 6.242907 6.273815 6.867299 7.936257 1.763314 42 H 5.960113 6.809394 7.567969 8.438872 1.774545 41 42 41 H 0.000000 42 H 1.762178 0.000000 Interatomic angles: C1-C2-N3=121.2883 C2-N3-C4=119.6059 N3-C4-C5=121.5907 C2-C1-C6=120.6871 C1-C6-C7=120.8676 C6-C7-Si8=108.8862 C7-Si8-C9=108.3873 C7-Si8-C10=107.7223 C9-Si8-C10=108.7846 C7-Si8-C11=112.761 C9-Si8-C11=108.1484 C10-Si8-C11=110.9453 C6-C7-Si12=114.7201 Si8-C7-Si12=118.2617 C7-Si12-C13=108.3373 C7-Si12-C14=105.4573 C13-Si12-C14=109.7896 C7-Si12-C15=115.4772 C13-Si12-C15=109.7874 C14-Si12-C15=107.834 C2-N3-C16=119.3768 C4-N3-C16=121.0171 C2-C1-H17=119.1851 C6-C1-H17=120.125 C1-C2-H18=122.1595 N3-C2-H18=116.5517 N3-C4-H19=116.776 C5-C4-H19=121.6331 C4-C5-H20=118.7866 C6-C7-H21=106.5843 Si8-C7-H21=100.9432 Si12-C7-H21=105.8199 Si8-C9-H22=108.8799 Si8-C9-H23=112.3352 H22-C9-H23=107.0552 Si8-C9-H24=113.0079 H22-C9-H24=107.0463 H23-C9-H24=108.2183 Si8-C10-H25=109.3559 Si8-C10-H26=111.8484 H25-C10-H26=107.106 Si8-C10-H27=113.1833 H25-C10-H27=107.2379 H26-C10-H27=107.8319 Si8-C11-H28=108.9223 Si8-C11-H29=113.2283 H28-C11-H29=107.1148 Si8-C11-H30=112.0919 H28-C11-H30=106.914 H29-C11-H30=108.2653 Si12-C13-H31=109.2306 Si12-C13-H32=112.7866 H31-C13-H32=107.0833 Si12-C13-H33=112.3302 H31-C13-H33=107.1368 H32-C13-H33=107.9911 Si12-C14-H34=110.8735 Si12-C14-H35=111.5345 H34-C14-H35=107.3278 Si12-C14-H36=111.9396 H34-C14-H36=107.223 H35-C14-H36=107.712 Si12-C15-H37=111.6795 Si12-C15-H38=114.6148 H37-C15-H38=108.4719 Si12-C15-H39=108.4527 H37-C15-H39=106.2003 H38-C15-H39=106.9882 N3-C16-H40=109.0986 N3-C16-H41=108.8409 H40-C16-H41=109.6569 N3-C16-H42=109.0665 H40-C16-H42=110.5863 H41-C16-H42=109.5619 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.737008 0.305180 -1.341883 2 6 0 -3.075718 0.251887 -1.111832 3 7 0 -3.568296 -0.206098 0.058749 4 6 0 -2.723445 -0.616185 1.019173 5 6 0 -1.370093 -0.582634 0.843202 6 6 0 -0.822172 -0.128313 -0.363772 7 6 0 0.650205 0.006451 -0.578053 8 14 0 1.234228 1.744018 0.109433 9 6 0 -0.181718 2.971489 -0.096596 10 6 0 2.686473 2.314399 -0.937213 11 6 0 1.698949 1.686892 1.928332 12 14 0 1.684503 -1.561713 -0.105277 13 6 0 3.491425 -1.215027 -0.486320 14 6 0 1.049267 -2.938430 -1.224233 15 6 0 1.508216 -2.142333 1.683290 16 6 0 -5.047893 -0.244603 0.266679 17 1 0 -1.383530 0.672524 -2.282421 18 1 0 -3.791516 0.570990 -1.839542 19 1 0 -3.161986 -0.967566 1.928363 20 1 0 -0.740075 -0.913184 1.638654 21 1 0 0.797719 0.148159 -1.653137 22 1 0 0.165483 3.961599 0.193169 23 1 0 -1.031338 2.732801 0.538868 24 1 0 -0.534519 3.045019 -1.122387 25 1 0 2.954649 3.331945 -0.658264 26 1 0 2.441315 2.327192 -1.997348 27 1 0 3.572229 1.701804 -0.808510 28 1 0 1.980477 2.687513 2.252430 29 1 0 2.542546 1.035026 2.134545 30 1 0 0.865567 1.374305 2.553951 31 1 0 4.059100 -2.140038 -0.403765 32 1 0 3.938187 -0.503521 0.203530 33 1 0 3.635910 -0.839581 -1.496231 34 1 0 1.581795 -3.868162 -1.035461 35 1 0 1.186625 -2.694008 -2.275491 36 1 0 -0.009642 -3.135528 -1.065618 37 1 0 0.627291 -2.766453 1.818285 38 1 0 1.479376 -1.345870 2.414819 39 1 0 2.366242 -2.769712 1.928824 40 1 0 -5.439627 0.759197 0.203644 41 1 0 -5.251636 -0.652635 1.243195 42 1 0 -5.493727 -0.874043 -0.488175 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5563408 0.3076515 0.2440667 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1427.3905127860 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.67681256 A.U. after 11 cycles Convg = 0.6806D-08 -V/T = 2.0050 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000442329 -0.006126347 0.000398854 2 6 0.000278939 0.000035592 -0.000633208 3 7 -0.000033140 -0.000278622 0.000468030 4 6 0.000237091 0.000353377 -0.000761200 5 6 0.000741280 -0.001132313 0.002387401 6 6 0.000118965 0.007535650 -0.002408705 7 6 0.000881382 0.003203675 0.004538027 8 14 -0.000436841 -0.000025669 -0.001190548 9 6 0.000609149 0.000878389 0.000143801 10 6 0.000051094 0.000046253 0.000137255 11 6 0.000257519 -0.000593102 0.001011865 12 14 -0.005490762 -0.004669550 -0.002013826 13 6 0.000957277 0.000350031 -0.000026810 14 6 -0.000124061 -0.000163530 -0.000141379 15 6 -0.000471664 -0.001760142 0.000135741 16 6 -0.000064858 -0.000138983 -0.000131109 17 1 0.000513260 0.000167962 0.000720496 18 1 -0.000013336 0.000007953 -0.000041710 19 1 -0.000007679 0.000148777 -0.000017054 20 1 -0.000573012 0.000637709 0.000735252 21 1 0.002469087 -0.002106579 -0.002285074 22 1 -0.000121247 0.000036143 0.000014856 23 1 -0.000487119 0.000236856 -0.000085687 24 1 0.000106637 -0.000053694 -0.000249532 25 1 -0.000010353 -0.000025998 -0.000005168 26 1 0.000082418 -0.000009862 0.000007401 27 1 0.000027141 -0.000172682 -0.000168989 28 1 0.000175289 -0.000188905 -0.000020842 29 1 0.000349791 -0.000598066 -0.000123997 30 1 0.000572010 -0.000219028 -0.000183450 31 1 0.000062316 0.000079163 -0.000009866 32 1 -0.000065279 -0.000049798 -0.000192114 33 1 -0.000074767 0.000097591 0.000162617 34 1 0.000059296 -0.000036626 -0.000065711 35 1 0.000052878 -0.000035054 0.000006836 36 1 0.000095237 -0.000026957 -0.000160305 37 1 -0.000265770 0.000435665 -0.000074414 38 1 0.001440072 0.003097779 -0.000569065 39 1 -0.001375255 0.001022813 0.000603396 40 1 -0.000005639 -0.000016189 0.000025931 41 1 -0.000031783 0.000051591 -0.000017694 42 1 -0.000043234 0.000004726 0.000079702 ------------------------------------------------------------------- Cartesian Forces: Max 0.007535650 RMS 0.001382823 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.002094( 1) 3 N 2 0.001625( 2) 1 0.013349( 42) 4 C 3 -0.000793( 3) 2 0.007268( 43) 1 0.000004( 82) 0 5 C 4 -0.003113( 4) 3 0.001598( 44) 2 -0.001134( 83) 0 6 C 1 0.001114( 5) 2 0.011416( 45) 3 0.000324( 84) 0 7 C 6 0.000729( 6) 1 -0.002070( 46) 2 -0.000631( 85) 0 8 Si 7 -0.000424( 7) 6 0.007066( 47) 1 0.012949( 86) 0 9 C 8 0.000422( 8) 7 0.003641( 48) 6 -0.000898( 87) 0 10 C 8 -0.000063( 9) 7 -0.000585( 49) 6 -0.000435( 88) 0 11 C 8 0.000670( 10) 7 -0.007979( 50) 6 0.000246( 89) 0 12 Si 7 -0.001074( 11) 6 0.008923( 51) 1 0.007434( 90) 0 13 C 12 0.000045( 12) 7 0.000747( 52) 6 0.002760( 91) 0 14 C 12 0.000117( 13) 7 0.001514( 53) 6 0.000711( 92) 0 15 C 12 -0.000435( 14) 7 -0.006788( 54) 6 -0.007033( 93) 0 16 C 3 -0.000038( 15) 2 -0.000331( 55) 1 0.000166( 94) 0 17 H 1 -0.000800( 16) 2 -0.000765( 56) 3 0.000295( 95) 0 18 H 2 -0.000011( 17) 1 -0.000086( 57) 6 -0.000014( 96) 0 19 H 4 -0.000016( 18) 3 0.000020( 58) 2 -0.000268( 97) 0 20 H 5 -0.000834( 19) 4 -0.000820( 59) 3 -0.001137( 98) 0 21 H 7 -0.001065( 20) 6 0.005345( 60) 1 -0.005586( 99) 0 22 H 9 0.000035( 21) 8 0.000165( 61) 7 0.000180( 100) 0 23 H 9 -0.000311( 22) 8 0.000925( 62) 7 -0.000071( 101) 0 24 H 9 -0.000124( 23) 8 -0.000457( 63) 7 -0.000206( 102) 0 25 H 10 -0.000023( 24) 8 0.000032( 64) 7 -0.000010( 103) 0 26 H 10 -0.000073( 25) 8 -0.000045( 65) 7 -0.000065( 104) 0 27 H 10 0.000220( 26) 8 0.000068( 66) 7 0.000184( 105) 0 28 H 11 -0.000183( 27) 8 0.000350( 67) 7 -0.000130( 106) 0 29 H 11 0.000551( 28) 8 -0.000187( 68) 7 -0.000808( 107) 0 30 H 11 0.000144( 29) 8 0.000935( 69) 7 0.000811( 108) 0 31 H 13 -0.000025( 30) 12 0.000048( 70) 7 -0.000185( 109) 0 32 H 13 -0.000007( 31) 12 0.000429( 71) 7 -0.000015( 110) 0 33 H 13 0.000020( 32) 12 -0.000333( 72) 7 0.000232( 111) 0 34 H 14 0.000087( 33) 12 -0.000075( 73) 7 -0.000032( 112) 0 35 H 14 -0.000047( 34) 12 0.000074( 74) 7 0.000047( 113) 0 36 H 14 -0.000152( 35) 12 0.000019( 75) 7 -0.000213( 114) 0 37 H 15 -0.000334( 36) 12 -0.000272( 76) 7 -0.000707( 115) 0 38 H 15 0.003318( 37) 12 0.000136( 77) 7 -0.001842( 116) 0 39 H 15 -0.001631( 38) 12 -0.001259( 78) 7 0.001015( 117) 0 40 H 16 -0.000003( 39) 3 0.000058( 79) 2 0.000023( 118) 0 41 H 16 -0.000037( 40) 3 -0.000010( 80) 2 0.000098( 119) 0 42 H 16 0.000042( 41) 3 0.000145( 81) 2 -0.000072( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.013349054 RMS 0.002913579 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 8 out of a maximum of 130 on scan point 11 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 2 3 4 5 6 7 8 Trust test= 9.44D-01 RLast= 8.25D-02 DXMaxT set to 1.00D-01 Maximum step size ( 0.100) exceeded in linear search. -- Step size scaled by 0.608 Quartic linear search produced a step of 1.21696. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.56885 0.00209 -0.00027 0.00000 -0.00027 2.56858 r2 2.55123 0.00163 -0.00035 0.00000 -0.00035 2.55088 r3 2.53840 -0.00079 0.00021 0.00000 0.00021 2.53861 r4 2.57977 -0.00311 -0.00061 0.00000 -0.00061 2.57916 r5 2.66012 0.00111 0.00051 0.00000 0.00051 2.66063 r6 2.82321 0.00073 -0.00227 0.00000 -0.00227 2.82094 r7 3.69965 -0.00042 -0.00075 0.00000 -0.00075 3.69890 r8 3.56254 0.00042 0.00022 0.00000 0.00022 3.56276 r9 3.55038 -0.00006 -0.00020 0.00000 -0.00020 3.55018 r10 3.54928 0.00067 0.00089 0.00000 0.00089 3.55017 r11 3.66062 -0.00107 0.00441 0.00000 0.00441 3.66503 r12 3.55065 0.00005 -0.00018 0.00000 -0.00018 3.55047 r13 3.56099 0.00012 -0.00057 0.00000 -0.00057 3.56042 r14 3.56912 -0.00043 -0.00047 0.00000 -0.00047 3.56865 r15 2.82445 -0.00004 -0.00024 0.00000 -0.00024 2.82421 r16 2.02165 -0.00080 -0.00026 0.00000 -0.00026 2.02139 r17 2.02099 -0.00001 0.00003 0.00000 0.00003 2.02102 r18 2.01981 -0.00002 -0.00002 0.00000 -0.00002 2.01978 r19 2.01673 -0.00083 -0.00072 0.00000 -0.00072 2.01600 r20 2.06806 -0.00107 -0.00084 0.00000 -0.00084 2.06722 r21 2.05696 0.00003 -0.00001 0.00000 -0.00001 2.05696 r22 2.05506 -0.00031 -0.00032 0.00000 -0.00032 2.05474 r23 2.05461 -0.00012 0.00015 0.00000 0.00015 2.05477 r24 2.05722 -0.00002 0.00006 0.00000 0.00006 2.05728 r25 2.05638 -0.00007 -0.00007 0.00000 -0.00007 2.05630 r26 2.04963 0.00022 -0.00027 0.00000 -0.00027 2.04936 r27 2.05758 -0.00018 -0.00015 0.00000 -0.00015 2.05743 r28 2.05199 0.00055 0.00033 0.00000 0.00033 2.05232 r29 2.05593 0.00014 -0.00007 0.00000 -0.00007 2.05586 r30 2.05687 -0.00002 0.00004 0.00000 0.00004 2.05691 r31 2.05427 -0.00001 -0.00015 0.00000 -0.00015 2.05412 r32 2.05429 0.00002 -0.00021 0.00000 -0.00021 2.05409 r33 2.05592 0.00009 0.00001 0.00000 0.00001 2.05592 r34 2.05603 -0.00005 -0.00008 0.00000 -0.00008 2.05595 r35 2.05737 -0.00015 -0.00002 0.00000 -0.00002 2.05735 r36 2.05605 -0.00033 -0.00073 0.00000 -0.00073 2.05533 r37 2.04433 0.00332 0.00223 0.00000 0.00223 2.04656 r38 2.06154 -0.00163 -0.00126 0.00000 -0.00126 2.06028 r39 2.03972 0.00000 0.00006 0.00000 0.00006 2.03978 r40 2.03669 -0.00004 -0.00001 0.00000 -0.00001 2.03668 r41 2.03948 0.00004 -0.00001 0.00000 -0.00001 2.03947 a1 2.11688 0.01335 0.00053 0.00000 0.00053 2.11741 a2 2.08752 0.00727 -0.00076 0.00000 -0.00076 2.08675 a3 2.12216 0.00160 0.00026 0.00000 0.00026 2.12242 a4 2.10639 0.01142 0.00094 0.00000 0.00094 2.10733 a5 2.10954 -0.00207 -0.00149 0.00000 -0.00149 2.10805 a6 1.90042 0.00707 -0.00048 0.00000 -0.00048 1.89994 a7 1.89172 0.00364 0.00010 0.00000 0.00010 1.89181 a8 1.88011 -0.00059 0.00355 0.00000 0.00355 1.88366 a9 1.96805 -0.00798 -0.00462 0.00000 -0.00462 1.96343 a10 2.00224 0.00892 0.00008 0.00000 0.00008 2.00233 a11 1.89084 0.00075 0.00472 0.00000 0.00472 1.89556 a12 1.84058 0.00151 -0.00036 0.00000 -0.00036 1.84022 a13 2.01546 -0.00679 -0.00129 0.00000 -0.00129 2.01417 a14 2.08352 -0.00033 0.00003 0.00000 0.00003 2.08355 a15 2.08017 -0.00077 -0.00102 0.00000 -0.00102 2.07915 a16 2.13209 -0.00009 -0.00056 0.00000 -0.00056 2.13152 a17 2.03813 0.00002 0.00003 0.00000 0.00003 2.03815 a18 2.07322 -0.00082 -0.00064 0.00000 -0.00064 2.07257 a19 1.86025 0.00534 0.00708 0.00000 0.00708 1.86732 a20 1.90031 0.00016 0.00061 0.00000 0.00061 1.90092 a21 1.96062 0.00093 0.00280 0.00000 0.00280 1.96342 a22 1.97236 -0.00046 -0.00330 0.00000 -0.00330 1.96906 a23 1.90862 0.00003 -0.00155 0.00000 -0.00155 1.90707 a24 1.95212 -0.00005 -0.00015 0.00000 -0.00015 1.95197 a25 1.97542 0.00007 0.00175 0.00000 0.00175 1.97717 a26 1.90105 0.00035 0.00072 0.00000 0.00072 1.90178 a27 1.97621 -0.00019 -0.00249 0.00000 -0.00249 1.97372 a28 1.95637 0.00094 0.00278 0.00000 0.00278 1.95915 a29 1.90643 0.00005 -0.00211 0.00000 -0.00211 1.90433 a30 1.96850 0.00043 0.00034 0.00000 0.00034 1.96884 a31 1.96053 -0.00033 0.00154 0.00000 0.00154 1.96207 a32 1.93511 -0.00008 -0.00051 0.00000 -0.00051 1.93459 a33 1.94664 0.00007 0.00155 0.00000 0.00155 1.94819 a34 1.95372 0.00002 -0.00162 0.00000 -0.00162 1.95209 a35 1.94918 -0.00027 0.00283 0.00000 0.00283 1.95201 a36 2.00041 0.00014 0.00210 0.00000 0.00210 2.00251 a37 1.89286 -0.00126 -0.00563 0.00000 -0.00563 1.88722 a38 1.90413 0.00006 0.00002 0.00000 0.00002 1.90415 a39 1.89963 -0.00001 0.00004 0.00000 0.00004 1.89967 a40 1.90357 0.00015 0.00018 0.00000 0.00018 1.90375 d1 0.00206 0.00000 0.00119 0.00000 0.00119 0.00325 d2 -0.00011 -0.00113 -0.00258 0.00000 -0.00258 -0.00269 d3 0.00888 0.00032 0.00067 0.00000 0.00067 0.00955 d4 3.20804 -0.00063 -0.00173 0.00000 -0.00173 3.20631 d6 5.73847 -0.00090 -0.02352 0.00000 -0.02352 5.71495 d7 3.68690 -0.00044 -0.02238 0.00000 -0.02238 3.66451 d8 1.54440 0.00025 -0.02302 0.00000 -0.02302 1.52138 d10 3.11542 0.00276 0.01349 0.00000 0.01349 3.12891 d11 1.06469 0.00071 0.00925 0.00000 0.00925 1.07395 d12 5.27216 -0.00703 0.00672 0.00000 0.00672 5.27888 d13 3.14039 0.00017 -0.00126 0.00000 -0.00126 3.13913 d14 3.13972 0.00029 0.00067 0.00000 0.00067 3.14040 d15 3.14620 -0.00001 0.00079 0.00000 0.00079 3.14699 d16 3.13887 -0.00027 -0.00267 0.00000 -0.00267 3.13620 d17 3.13448 -0.00114 -0.00288 0.00000 -0.00288 3.13160 d18 5.96483 -0.00559 0.01235 0.00000 0.01235 5.97718 d19 3.23636 0.00018 0.01643 0.00000 0.01643 3.25279 d20 1.16990 -0.00007 0.01333 0.00000 0.01333 1.18323 d21 5.30987 -0.00021 0.01435 0.00000 0.01435 5.32422 d22 3.02068 -0.00001 -0.01453 0.00000 -0.01453 3.00615 d23 0.95294 -0.00006 -0.01311 0.00000 -0.01311 0.93983 d24 5.10600 0.00018 -0.01455 0.00000 -0.01455 5.09145 d25 3.17451 -0.00013 0.01378 0.00000 0.01378 3.18829 d26 1.09659 -0.00081 0.01541 0.00000 0.01541 1.11200 d27 5.23581 0.00081 0.01619 0.00000 0.01619 5.25200 d28 3.32429 -0.00019 0.00573 0.00000 0.00573 3.33002 d29 1.24827 -0.00001 0.00717 0.00000 0.00717 1.25544 d30 5.39648 0.00023 0.00547 0.00000 0.00547 5.40195 d31 3.13393 -0.00003 0.00145 0.00000 0.00145 3.13538 d32 1.04742 0.00005 0.00061 0.00000 0.00061 1.04803 d33 5.22283 -0.00021 0.00017 0.00000 0.00017 5.22300 d34 1.45544 -0.00071 -0.03388 0.00000 -0.03388 1.42156 d35 -0.70632 -0.00184 -0.03895 0.00000 -0.03895 -0.74528 d36 3.49206 0.00102 -0.03448 0.00000 -0.03448 3.45758 d37 -1.07159 0.00002 -0.01929 0.00000 -0.01929 -1.09088 d38 3.12379 0.00010 -0.01970 0.00000 -0.01970 3.10409 d39 1.03831 -0.00007 -0.01941 0.00000 -0.01941 1.01890 d5 7.85212 0.01295 0.02672 0.00000 0.02672 7.87883 d9 3.92699 0.00743 0.00000 0.00000 0.00000 3.92699 Item Value Threshold Converged? Maximum Force 0.013349 0.002500 NO RMS Force 0.002845 0.001667 NO Maximum Displacement 0.038955 0.010000 NO RMS Displacement 0.009167 0.006667 NO Predicted change in Energy=-3.849457D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.359233( 1) 3 3 N 2 1.349869( 2) 1 121.319( 42) 4 4 C 3 1.343374( 3) 2 119.562( 43) 1 0.186( 82) 0 5 5 C 4 1.364832( 4) 3 121.606( 44) 2 -0.154( 83) 0 6 6 C 1 1.407943( 5) 2 120.741( 45) 3 0.547( 84) 0 7 7 C 6 1.492780( 6) 1 120.782( 46) 2 183.708( 85) 0 8 8 Si 7 1.957373( 7) 6 108.859( 47) 1 451.424( 86) 0 9 9 C 8 1.885329( 8) 7 108.393( 48) 6 327.443( 87) 0 10 10 C 8 1.878674( 9) 7 107.926( 49) 6 209.961( 88) 0 11 11 C 8 1.878670( 10) 7 112.496( 50) 6 87.169( 89) 0 12 12 Si 7 1.939451( 11) 6 114.725( 51) 1 225.000( 90) 0 13 13 C 12 1.878830( 12) 7 108.608( 52) 6 179.273( 91) 0 14 14 C 12 1.884091( 13) 7 105.437( 53) 6 61.533( 92) 0 15 15 C 12 1.888446( 14) 7 115.403( 54) 6 302.457( 93) 0 16 16 C 3 1.494506( 15) 2 119.379( 55) 1 179.859( 94) 0 17 17 H 1 1.069674( 16) 2 119.126( 56) 3 179.931( 95) 0 18 18 H 2 1.069479( 17) 1 122.127( 57) 6 180.309( 96) 0 19 19 H 4 1.068824( 18) 3 116.778( 58) 2 179.691( 97) 0 20 20 H 5 1.066824( 19) 4 118.750( 59) 3 179.427( 98) 0 21 21 H 7 1.093927( 20) 6 106.990( 60) 1 342.467( 99) 0 22 22 H 9 1.088495( 21) 8 108.915( 61) 7 186.371(100) 0 23 23 H 9 1.087323( 22) 8 112.496( 62) 7 67.794(101) 0 24 24 H 9 1.087336( 23) 8 112.819( 63) 7 305.056(102) 0 25 25 H 10 1.088667( 24) 8 109.267( 64) 7 172.240(103) 0 26 26 H 10 1.088149( 25) 8 111.840( 65) 7 53.849(104) 0 27 27 H 10 1.084475( 26) 8 113.284( 66) 7 291.719(105) 0 28 28 H 11 1.088743( 27) 8 108.964( 67) 7 182.676(106) 0 29 29 H 11 1.086040( 28) 8 113.086( 68) 7 63.713(107) 0 30 30 H 11 1.087916( 29) 8 112.251( 69) 7 300.917(108) 0 31 31 H 13 1.088470( 30) 12 109.110( 70) 7 190.796(109) 0 32 32 H 13 1.086993( 31) 12 112.806( 71) 7 71.931(110) 0 33 33 H 13 1.086977( 32) 12 112.418( 72) 7 309.509(111) 0 34 34 H 14 1.087949( 33) 12 110.844( 73) 7 179.644(112) 0 35 35 H 14 1.087963( 34) 12 111.623( 74) 7 60.048(113) 0 36 36 H 14 1.088702( 35) 12 111.847( 75) 7 299.256(114) 0 37 37 H 15 1.087632( 36) 12 111.842( 76) 7 81.449(115) 0 38 38 H 15 1.082994( 37) 12 114.735( 77) 7 -42.701(116) 0 39 39 H 15 1.090253( 38) 12 108.130( 78) 7 198.105(117) 0 40 40 H 16 1.079403( 39) 3 109.100( 79) 2 -62.503(118) 0 41 41 H 16 1.077763( 40) 3 108.843( 80) 2 177.851(119) 0 42 42 H 16 1.079239( 41) 3 109.077( 81) 2 58.379(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.359233 3 7 0 1.153177 0.000000 2.060896 4 6 0 2.326759 0.003795 1.407180 5 6 0 2.385979 0.004554 0.043633 6 6 0 1.210051 -0.011562 -0.719686 7 6 0 1.213290 0.071347 -2.210157 8 14 0 1.339515 1.951704 -2.738960 9 6 0 0.447080 2.994374 -1.446341 10 6 0 0.455587 2.150107 -4.384781 11 6 0 3.117207 2.548465 -2.853358 12 14 0 2.406541 -1.179340 -3.089593 13 6 0 2.258580 -0.943617 -4.947695 14 6 0 1.782303 -2.890736 -2.608706 15 6 0 4.222367 -1.057687 -2.585404 16 6 0 1.102577 0.003210 3.554542 17 1 0 -0.934410 -0.001119 -0.520652 18 1 0 -0.905702 0.003767 1.927983 19 1 0 3.211760 0.008768 2.006457 20 1 0 3.342601 0.016968 -0.428421 21 1 0 0.203883 -0.182746 -2.546626 22 1 0 0.413371 4.027265 -1.788132 23 1 0 0.956606 2.991917 -0.485795 24 1 0 -0.580897 2.678336 -1.286084 25 1 0 0.391987 3.208158 -4.633134 26 1 0 -0.562890 1.768986 -4.345800 27 1 0 0.963623 1.657197 -5.206381 28 1 0 3.119309 3.608084 -3.103488 29 1 0 3.689155 2.037838 -3.622525 30 1 0 3.648107 2.444800 -1.909450 31 1 0 2.771961 -1.759962 -5.452460 32 1 0 2.713619 -0.018676 -5.292625 33 1 0 1.225754 -0.956561 -5.286255 34 1 0 2.392241 -3.667584 -3.064900 35 1 0 0.756877 -3.049917 -2.935547 36 1 0 1.814932 -3.046002 -1.531626 37 1 0 4.419766 -1.583286 -1.653888 38 1 0 4.601408 -0.047043 -2.497072 39 1 0 4.820594 -1.555055 -3.349211 40 1 0 0.621114 0.909291 3.889682 41 1 0 2.109442 -0.035522 3.937027 42 1 0 0.555059 -0.863921 3.890793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359233 0.000000 3 N 2.361590 1.349869 0.000000 4 C 2.719187 2.327256 1.343374 0.000000 5 C 2.386383 2.724651 2.364143 1.364832 0.000000 6 C 1.407943 2.405464 2.781187 2.402255 1.402043 7 C 2.522292 3.770638 4.272072 3.785433 2.541502 8 Si 3.620131 4.732720 5.184833 4.686094 3.553774 9 C 3.355303 4.127638 4.665357 4.540852 3.862432 10 C 4.904776 6.150140 6.830545 6.454049 5.285893 11 C 4.934907 5.827313 5.873838 5.025170 3.924122 12 Si 4.089971 5.193682 5.430405 4.650498 3.349497 13 C 5.520080 6.765274 7.157700 6.425470 5.082186 14 C 4.282324 5.222786 5.527868 4.980168 3.972660 15 C 5.062746 5.874287 5.668045 4.545415 3.378241 16 C 3.721620 2.456637 1.494506 2.471798 3.738128 17 H 1.069674 2.099307 3.320001 3.788375 3.368002 18 H 2.130124 1.069479 2.063168 3.274147 3.792880 19 H 3.786997 3.276336 2.059321 1.068824 2.129462 20 H 3.369987 3.790643 3.315201 2.097984 1.066824 21 H 2.561303 3.915444 4.707846 4.491545 3.392060 22 H 4.425738 5.127928 5.619714 5.482644 4.840326 23 H 3.178468 3.642910 3.933935 3.793356 3.353765 24 H 3.027365 3.809019 4.624150 4.781349 4.209467 25 H 5.649059 6.808406 7.462019 7.106101 6.009263 26 H 4.725689 5.999463 6.864397 6.675533 5.574601 27 H 5.548087 6.839748 7.456242 6.952054 5.684802 28 H 5.690343 6.531787 6.599607 5.827964 4.840204 29 H 5.557458 6.525378 6.548682 5.593870 4.390128 30 H 4.788709 5.474488 5.288229 4.324870 3.370802 31 H 6.364790 7.561771 7.884696 7.096738 5.785286 32 H 5.947769 7.184100 7.517286 6.711002 5.346358 33 H 5.510170 6.824954 7.409514 6.851026 5.538734 34 H 5.344867 6.224705 6.423413 5.786433 4.811197 35 H 4.300266 5.321653 5.867153 5.536150 4.567196 36 H 3.862381 4.574842 4.756287 4.266123 3.480436 37 H 4.977597 5.578532 5.193940 4.033564 3.088543 38 H 5.235507 6.003854 5.715556 4.518827 3.371346 39 H 6.072358 6.915618 6.718437 5.592180 4.457704 40 H 4.042551 2.759668 2.110536 3.145150 4.327285 41 H 4.466675 3.331070 2.106080 2.539468 3.903408 42 H 4.024018 2.731895 2.110126 3.171780 4.348236 6 7 8 9 10 6 C 0.000000 7 C 1.492780 0.000000 8 Si 2.819334 1.957373 0.000000 9 C 3.185248 3.116823 1.885329 0.000000 10 C 4.321453 3.102313 1.878674 3.057334 0.000000 11 C 3.839732 3.189784 1.878670 3.050919 3.096476 12 Si 2.900302 1.939451 3.326398 4.894860 4.070498 13 C 4.454683 3.101111 3.755805 5.572144 3.624746 14 C 3.490775 3.042458 4.864386 6.145602 5.506788 15 C 3.694501 3.235749 4.170234 5.654154 5.264630 16 C 4.275604 5.766165 6.592491 5.863921 8.249885 17 H 2.153703 2.733550 3.728961 3.426134 4.635878 18 H 3.389217 4.649613 5.533156 4.707420 6.805209 19 H 3.382175 4.666651 5.458872 5.336582 7.282152 20 H 2.152538 2.776960 3.618584 4.276114 5.342089 21 H 2.092699 1.093927 2.425393 3.371034 2.980667 22 H 4.253046 4.057988 2.463690 1.088495 3.204386 23 H 3.023215 3.401330 2.511059 1.087323 4.020169 24 H 3.280831 3.296879 2.515319 1.087336 3.309872 25 H 5.133313 4.047831 2.462596 3.194431 1.088667 26 H 4.411618 3.255420 2.496890 3.305825 1.088149 27 H 4.793320 3.399207 2.513204 4.024023 1.084475 28 H 4.735992 4.115758 2.458484 3.203683 3.295879 29 H 4.332722 3.462915 2.511756 4.020173 3.324094 30 H 3.659696 3.413509 2.502165 3.280713 4.050467 31 H 5.281630 4.036789 4.815749 6.637603 4.668422 32 H 4.813787 3.429387 3.505961 5.386054 3.259832 33 H 4.663349 3.243320 3.867771 5.564275 3.325237 34 H 4.501567 4.012495 5.726331 7.126365 6.272021 35 H 3.787744 3.236787 5.039278 6.232749 5.406598 36 H 3.198899 3.246574 5.163405 6.193904 6.081765 37 H 3.693957 3.650854 4.812638 6.064675 6.091856 38 H 3.829056 3.402305 3.833203 5.254778 5.057543 39 H 4.725759 4.117678 4.978723 6.591347 5.818412 40 H 4.737203 6.185537 6.748454 5.731579 8.368618 41 H 4.742831 6.213082 7.007900 6.397215 8.761546 42 H 4.734136 6.207221 7.245464 6.586585 8.807916 11 12 13 14 15 11 C 0.000000 12 Si 3.802287 0.000000 13 C 4.161505 1.878830 0.000000 14 C 5.605955 1.884091 3.080419 0.000000 15 C 3.781205 1.888446 3.074067 3.051970 0.000000 16 C 7.183191 6.873374 8.632546 6.842701 6.968323 17 H 5.325176 4.376028 5.539152 4.482230 5.654369 18 H 6.746888 6.127541 7.627919 6.015402 6.913352 19 H 5.484232 5.294308 7.083489 5.634731 4.821187 20 H 3.512777 3.064179 4.745699 3.955112 2.565434 21 H 4.005129 2.477844 3.250512 3.135039 4.112814 22 H 3.260718 5.724968 6.172301 7.099721 6.403189 23 H 3.235768 5.126545 6.090330 6.308259 5.610067 24 H 4.018605 5.201836 5.881205 6.192625 6.222335 25 H 3.321087 5.068637 4.562932 6.574784 6.087893 26 H 4.046984 4.369005 3.959947 5.498221 5.829902 27 H 3.311949 3.822139 2.916858 5.301117 4.985933 28 H 1.088743 4.840213 4.985974 6.653349 4.822299 29 H 1.086040 3.504191 3.562541 5.380962 3.307901 30 H 1.087916 4.008567 4.758475 5.695448 3.613047 31 H 5.043518 2.460446 1.088470 3.216366 3.288902 32 H 3.564144 2.508942 1.086993 4.039740 3.268778 33 H 4.667097 2.503840 1.086977 3.349634 4.035407 34 H 6.261757 2.488408 3.314028 1.087949 3.223483 35 H 6.076166 2.498836 3.277247 1.087963 4.012631 36 H 5.894147 2.502337 4.035638 1.088702 3.295389 37 H 4.495193 2.505492 3.991123 3.094723 1.087632 38 H 3.011055 2.539806 3.506885 4.005796 1.082994 39 H 4.470602 2.456871 3.081059 3.400529 1.090253 40 H 7.374683 7.500694 9.176807 7.616929 7.665818 41 H 7.334978 7.125305 8.932254 7.148837 6.931910 42 H 7.980761 7.228642 9.001511 6.917918 7.444987 16 17 18 19 20 16 C 0.000000 17 H 4.555934 0.000000 18 H 2.584353 2.448807 0.000000 19 H 2.616343 4.855626 4.118213 0.000000 20 H 4.569670 4.278043 4.858074 2.438404 0.000000 21 H 6.169804 2.330939 4.613902 5.460272 3.791863 22 H 6.724001 4.432933 5.633648 6.195014 5.148950 23 H 5.027723 3.540540 4.268906 4.494020 3.813998 24 H 5.781180 2.808974 4.193929 5.687852 4.817915 25 H 8.821262 5.382500 7.416224 7.891222 6.047266 26 H 8.264813 4.231201 6.526398 7.595888 5.802438 27 H 8.916768 5.320583 7.558264 7.732817 5.583797 28 H 7.835285 6.010826 7.382921 6.251013 4.483521 29 H 7.895592 5.929277 7.487208 6.002538 3.795566 30 H 6.503560 5.376871 6.435970 4.632384 2.860272 31 H 9.328541 6.415095 8.432489 7.678363 5.359485 32 H 8.992680 6.006676 8.076953 7.316112 4.904832 33 H 8.893594 5.318849 7.583572 7.619693 5.387704 34 H 7.678214 5.566218 7.020266 6.317107 4.629269 35 H 7.180692 4.241148 5.978551 6.309153 4.730479 36 H 5.972792 4.225195 5.354609 4.878604 3.596195 37 H 6.375614 5.696901 6.611289 4.170376 2.285359 38 H 6.990449 5.878234 7.064839 4.713386 2.422398 39 H 7.994601 6.598147 7.941610 5.806640 3.631355 40 H 1.079403 4.764404 2.645639 3.326999 5.181577 41 H 1.077763 5.397881 3.623382 2.223548 4.536581 42 H 1.079239 4.735377 2.596022 3.371998 5.215550 21 22 23 24 25 21 H 0.000000 22 H 4.282919 0.000000 23 H 3.859029 1.750180 0.000000 24 H 3.223452 1.749352 1.761452 0.000000 25 H 3.985866 2.960647 4.191179 3.525616 0.000000 26 H 2.763010 3.548883 4.324820 3.192038 1.750876 27 H 3.322181 4.195763 4.905656 4.335551 1.749531 28 H 4.814582 3.037758 3.450980 4.225981 3.152466 29 H 4.270325 4.248950 4.268040 4.909434 3.641744 30 H 4.378661 3.603114 3.093591 4.281075 4.313175 31 H 4.186466 7.244462 7.109404 6.949736 5.569361 32 H 3.723735 5.825998 5.937708 5.846374 4.029560 33 H 3.024661 6.142910 6.221522 5.698933 4.297280 34 H 4.147483 8.047159 7.284353 7.230107 7.330498 35 H 2.945798 7.177817 6.522648 6.109275 6.494493 36 H 3.438596 7.215350 6.187646 6.210341 7.124510 37 H 4.531242 6.895470 5.855800 6.580527 6.932304 38 H 4.399897 5.885765 5.154134 5.979170 5.733961 39 H 4.882765 7.281681 6.618498 7.166185 6.629420 40 H 6.541613 6.480933 4.857436 5.600259 8.830384 41 H 6.759481 7.222211 5.482314 6.471772 9.323024 42 H 6.482877 7.496264 5.846645 6.374797 9.448056 26 27 28 29 30 26 H 0.000000 27 H 1.755943 0.000000 28 H 4.299326 3.588189 0.000000 29 H 4.321492 3.175219 1.749227 0.000000 30 H 4.911722 4.323948 1.748881 1.761229 0.000000 31 H 4.979899 3.873966 5.869773 4.314301 5.567815 32 H 3.850678 2.424556 4.255619 2.823147 4.288106 33 H 3.392979 2.628083 5.402407 4.219333 5.370276 34 H 6.319003 5.914405 7.312009 5.877481 6.346141 35 H 5.191572 5.230329 7.066701 5.912313 6.293171 36 H 6.062815 6.028983 6.960533 5.807754 5.801051 37 H 6.581107 5.921643 5.544624 4.185912 4.109288 38 H 5.778038 4.845438 3.990528 2.538814 2.731916 39 H 6.405024 5.351997 5.441761 3.776737 4.409817 40 H 8.364455 9.133183 7.901196 8.192664 6.719405 41 H 8.888353 9.369104 7.991530 7.996320 6.534584 42 H 8.719144 9.448891 8.688739 8.642495 7.359172 31 32 33 34 35 31 H 0.000000 32 H 1.749579 0.000000 33 H 1.750381 1.758810 0.000000 34 H 3.079554 4.287257 3.693881 0.000000 35 H 3.472664 4.309649 3.182422 1.752901 0.000000 36 H 4.235887 4.910953 4.337065 1.752307 1.757979 37 H 4.144348 4.312696 4.877354 3.232044 4.148543 38 H 3.874956 3.373376 4.472338 4.279155 4.897952 39 H 2.943219 3.252178 4.127131 3.231178 4.349658 40 H 9.951214 9.463322 9.383220 8.511810 7.891610 41 H 9.569487 9.249421 9.311184 7.892961 7.625502 42 H 9.644372 9.471483 9.201990 7.721233 7.170650 36 37 38 39 40 36 H 0.000000 37 H 2.989924 0.000000 38 H 4.205983 1.761816 0.000000 39 H 3.815828 1.742292 1.745934 0.000000 40 H 6.816167 7.167557 7.586036 8.724117 0.000000 41 H 6.249472 6.244317 6.899830 7.921401 1.763529 42 H 5.979246 6.796833 7.605594 8.431495 1.774443 41 42 41 H 0.000000 42 H 1.761956 0.000000 Interatomic angles: C1-C2-N3=121.3189 C2-N3-C4=119.562 N3-C4-C5=121.6058 C2-C1-C6=120.7412 C1-C6-C7=120.7824 C6-C7-Si8=108.8588 C7-Si8-C9=108.3929 C7-Si8-C10=107.9258 C9-Si8-C10=108.6337 C7-Si8-C11=112.4963 C9-Si8-C11=108.2998 C10-Si8-C11=110.9973 C6-C7-Si12=114.725 Si8-C7-Si12=117.214 C7-Si12-C13=108.6075 C7-Si12-C14=105.4369 C13-Si12-C14=109.8946 C7-Si12-C15=115.4033 C13-Si12-C15=109.3709 C14-Si12-C15=107.996 C2-N3-C16=119.3785 C4-N3-C16=121.0586 C2-C1-H17=119.1264 C6-C1-H17=120.1295 C1-C2-H18=122.1272 N3-C2-H18=116.5535 N3-C4-H19=116.7776 C5-C4-H19=121.6164 C4-C5-H20=118.7496 C6-C7-H21=106.9898 Si8-C7-H21=101.5104 Si12-C7-H21=106.1682 Si8-C9-H22=108.915 Si8-C9-H23=112.4956 H22-C9-H23=107.1005 Si8-C9-H24=112.8191 H22-C9-H24=107.0261 H23-C9-H24=108.1899 Si8-C10-H25=109.2673 Si8-C10-H26=111.8395 H25-C10-H26=107.091 Si8-C10-H27=113.2838 H25-C10-H27=107.2338 H26-C10-H27=107.8433 Si8-C11-H28=108.9638 Si8-C11-H29=113.0856 H28-C11-H29=107.0897 Si8-C11-H30=112.2511 H28-C11-H30=106.9255 H29-C11-H30=108.2209 Si12-C13-H31=109.11 Si12-C13-H32=112.8062 H31-C13-H32=107.0725 Si12-C13-H33=112.4184 H31-C13-H33=107.1447 H32-C13-H33=108.0028 Si12-C14-H34=110.8441 Si12-C14-H35=111.6231 H34-C14-H35=107.3353 Si12-C14-H36=111.8467 H34-C14-H36=107.2296 H35-C14-H36=107.7335 Si12-C15-H37=111.8419 Si12-C15-H38=114.7353 H37-C15-H38=108.5172 Si12-C15-H39=108.1299 H37-C15-H39=106.2587 H38-C15-H39=106.9069 N3-C16-H40=109.0997 N3-C16-H41=108.843 H40-C16-H41=109.6749 N3-C16-H42=109.0768 H40-C16-H42=110.5747 H41-C16-H42=109.5422 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.746892 0.289506 -1.352396 2 6 0 -3.084509 0.235863 -1.116985 3 7 0 -3.572395 -0.206457 0.061348 4 6 0 -2.722772 -0.599084 1.025007 5 6 0 -1.370485 -0.565856 0.843395 6 6 0 -0.826342 -0.127948 -0.372281 7 6 0 0.643160 0.007005 -0.597542 8 14 0 1.234817 1.735528 0.104923 9 6 0 -0.166832 2.977462 -0.112897 10 6 0 2.704333 2.303269 -0.918605 11 6 0 1.675322 1.657223 1.929540 12 14 0 1.685620 -1.553327 -0.107528 13 6 0 3.494328 -1.207034 -0.479895 14 6 0 1.058023 -2.943376 -1.213733 15 6 0 1.511674 -2.112694 1.687765 16 6 0 -5.051094 -0.244218 0.274825 17 1 0 -1.398730 0.644980 -2.299298 18 1 0 -3.803252 0.542576 -1.847137 19 1 0 -3.156890 -0.936303 1.941637 20 1 0 -0.737532 -0.879608 1.642796 21 1 0 0.790287 0.146330 -1.672539 22 1 0 0.190564 3.966025 0.169650 23 1 0 -1.022640 2.754062 0.519524 24 1 0 -0.513411 3.046110 -1.141231 25 1 0 2.965182 3.322348 -0.638191 26 1 0 2.477072 2.312611 -1.982716 27 1 0 3.589264 1.693493 -0.773147 28 1 0 1.949506 2.654211 2.270422 29 1 0 2.519421 1.005881 2.136259 30 1 0 0.837002 1.332439 2.542153 31 1 0 4.059958 -2.132770 -0.391350 32 1 0 3.937871 -0.494718 0.211068 33 1 0 3.645694 -0.834385 -1.489717 34 1 0 1.593853 -3.868925 -1.014038 35 1 0 1.195340 -2.710185 -2.267502 36 1 0 -0.000247 -3.142369 -1.053302 37 1 0 0.615936 -2.710443 1.840381 38 1 0 1.517729 -1.310252 2.415039 39 1 0 2.355462 -2.761336 1.924279 40 1 0 -5.441847 0.760397 0.218526 41 1 0 -5.251596 -0.657444 1.249820 42 1 0 -5.500835 -0.869045 -0.481536 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5596340 0.3069654 0.2444022 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1428.1173430600 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.67719058 A.U. after 11 cycles Convg = 0.8168D-08 -V/T = 2.0050 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000494154 -0.005946544 0.000207311 2 6 0.000156038 0.000009843 -0.000490239 3 7 -0.000046600 -0.000257498 0.000363694 4 6 0.000131779 0.000233738 -0.000593191 5 6 0.000532390 -0.000610097 0.001681270 6 6 -0.000682661 0.007133945 -0.001648344 7 6 0.003169423 0.003513615 0.003422417 8 14 -0.000933056 0.000242520 -0.000717999 9 6 0.000487908 0.000724973 0.000029687 10 6 0.000085926 0.000083261 0.000081213 11 6 0.000224629 -0.000511940 0.000639794 12 14 -0.005754372 -0.004329592 -0.001618032 13 6 0.000644171 0.000273762 -0.000016604 14 6 0.000242447 -0.000259895 -0.000128931 15 6 -0.000530542 -0.001079635 0.000561450 16 6 -0.000006654 -0.000057750 -0.000100494 17 1 0.000439190 0.000151277 0.000569406 18 1 -0.000005785 0.000012047 -0.000035008 19 1 0.000003625 0.000093483 -0.000008145 20 1 -0.000328649 0.000404265 0.000577312 21 1 0.002437961 -0.002018198 -0.001890894 22 1 -0.000057916 0.000053224 0.000105191 23 1 -0.000337509 0.000154515 -0.000057667 24 1 0.000023731 -0.000044759 -0.000196009 25 1 -0.000019870 -0.000019156 -0.000021957 26 1 0.000062237 -0.000021197 0.000017377 27 1 -0.000024224 -0.000155874 -0.000119558 28 1 0.000101634 -0.000149515 0.000005473 29 1 0.000263024 -0.000380520 -0.000043164 30 1 0.000377117 -0.000142127 -0.000156892 31 1 0.000055018 0.000060339 -0.000016469 32 1 -0.000059060 -0.000112182 -0.000152671 33 1 -0.000102083 0.000096299 0.000092411 34 1 0.000010705 -0.000113309 -0.000026721 35 1 0.000066807 0.000082542 -0.000003715 36 1 0.000033022 -0.000090782 -0.000155845 37 1 -0.000032701 0.000228953 -0.000051974 38 1 0.000851622 0.002041900 -0.000502543 39 1 -0.000943197 0.000681991 0.000331313 40 1 -0.000010102 -0.000013598 0.000041944 41 1 -0.000016240 0.000037539 -0.000010921 42 1 -0.000015034 0.000000137 0.000036725 ------------------------------------------------------------------- Cartesian Forces: Max 0.007133945 RMS 0.001291828 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.001463( 1) 3 N 2 0.001242( 2) 1 0.009683( 42) 4 C 3 -0.000510( 3) 2 0.005601( 43) 1 0.000509( 82) 0 5 C 4 -0.002248( 4) 3 0.001527( 44) 2 -0.000486( 83) 0 6 C 1 0.000804( 5) 2 0.008154( 45) 3 0.000581( 84) 0 7 C 6 0.000525( 6) 1 -0.001408( 46) 2 -0.000409( 85) 0 8 Si 7 -0.000026( 7) 6 0.004441( 47) 1 0.007547( 86) 0 9 C 8 0.000355( 8) 7 0.002748( 48) 6 -0.000551( 87) 0 10 C 8 -0.000023( 9) 7 -0.000493( 49) 6 -0.000255( 88) 0 11 C 8 0.000511( 10) 7 -0.005629( 50) 6 0.000274( 89) 0 12 Si 7 -0.001005( 11) 6 0.006747( 51) 1 0.011998( 90) 0 13 C 12 0.000090( 12) 7 0.000411( 52) 6 0.001698( 91) 0 14 C 12 0.000149( 13) 7 0.002026( 53) 6 0.000371( 92) 0 15 C 12 -0.000419( 14) 7 -0.005286( 54) 6 -0.004318( 93) 0 16 C 3 -0.000031( 15) 2 -0.000069( 55) 1 0.000117( 94) 0 17 H 1 -0.000661( 16) 2 -0.000573( 56) 3 0.000266( 95) 0 18 H 2 -0.000014( 17) 1 -0.000066( 57) 6 -0.000021( 96) 0 19 H 4 -0.000001( 18) 3 0.000018( 58) 2 -0.000169( 97) 0 20 H 5 -0.000545( 19) 4 -0.000755( 59) 3 -0.000722( 98) 0 21 H 7 -0.001199( 20) 6 0.004608( 60) 1 -0.005300( 99) 0 22 H 9 0.000019( 21) 8 0.000267( 61) 7 -0.000014( 100) 0 23 H 9 -0.000209( 22) 8 0.000636( 62) 7 -0.000075( 101) 0 24 H 9 -0.000038( 23) 8 -0.000347( 63) 7 -0.000199( 102) 0 25 H 10 -0.000012( 24) 8 0.000067( 64) 7 -0.000011( 103) 0 26 H 10 -0.000050( 25) 8 -0.000062( 65) 7 -0.000066( 104) 0 27 H 10 0.000150( 26) 8 0.000090( 66) 7 0.000228( 105) 0 28 H 11 -0.000147( 27) 8 0.000209( 67) 7 -0.000059( 106) 0 29 H 11 0.000348( 28) 8 -0.000013( 68) 7 -0.000581( 107) 0 30 H 11 0.000061( 29) 8 0.000662( 69) 7 0.000537( 108) 0 31 H 13 -0.000012( 30) 12 0.000051( 70) 7 -0.000153( 109) 0 32 H 13 -0.000072( 31) 12 0.000377( 71) 7 0.000041( 110) 0 33 H 13 0.000067( 32) 12 -0.000215( 72) 7 0.000214( 111) 0 34 H 14 0.000098( 33) 12 0.000127( 73) 7 -0.000030( 112) 0 35 H 14 -0.000074( 34) 12 -0.000157( 74) 7 -0.000009( 113) 0 36 H 14 -0.000140( 35) 12 0.000186( 75) 7 -0.000145( 114) 0 37 H 15 -0.000161( 36) 12 0.000065( 76) 7 -0.000326( 115) 0 38 H 15 0.002163( 37) 12 -0.000200( 77) 7 -0.001262( 116) 0 39 H 15 -0.001061( 38) 12 -0.000964( 78) 7 0.000680( 117) 0 40 H 16 0.000006( 39) 3 0.000087( 79) 2 0.000027( 118) 0 41 H 16 -0.000020( 40) 3 -0.000008( 80) 2 0.000071( 119) 0 42 H 16 0.000019( 41) 3 0.000067( 81) 2 -0.000023( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.011997990 RMS 0.002296492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 9 out of a maximum of 130 on scan point 11 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 3 4 5 6 8 9 Maximum step size ( 0.100) exceeded in linear search. -- Step size scaled by 0.882 Quartic linear search produced a step of 1.00000. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.56858 0.00146 -0.00027 0.00000 -0.00027 2.56830 r2 2.55088 0.00124 -0.00035 0.00000 -0.00035 2.55054 r3 2.53861 -0.00051 0.00021 0.00000 0.00021 2.53882 r4 2.57916 -0.00225 -0.00061 0.00000 -0.00061 2.57855 r5 2.66063 0.00080 0.00051 0.00000 0.00051 2.66114 r6 2.82094 0.00053 -0.00227 0.00000 -0.00227 2.81868 r7 3.69890 -0.00003 -0.00075 0.00000 -0.00075 3.69815 r8 3.56276 0.00035 0.00022 0.00000 0.00022 3.56297 r9 3.55018 -0.00002 -0.00020 0.00000 -0.00020 3.54998 r10 3.55017 0.00051 0.00089 0.00000 0.00089 3.55107 r11 3.66503 -0.00100 0.00441 0.00000 0.00441 3.66944 r12 3.55047 0.00009 -0.00018 0.00000 -0.00018 3.55030 r13 3.56042 0.00015 -0.00057 0.00000 -0.00057 3.55985 r14 3.56865 -0.00042 -0.00047 0.00000 -0.00047 3.56818 r15 2.82421 -0.00003 -0.00024 0.00000 -0.00024 2.82397 r16 2.02139 -0.00066 -0.00026 0.00000 -0.00026 2.02113 r17 2.02102 -0.00001 0.00003 0.00000 0.00003 2.02105 r18 2.01978 0.00000 -0.00002 0.00000 -0.00002 2.01976 r19 2.01600 -0.00055 -0.00072 0.00000 -0.00072 2.01528 r20 2.06722 -0.00120 -0.00084 0.00000 -0.00084 2.06638 r21 2.05696 0.00002 -0.00001 0.00000 -0.00001 2.05695 r22 2.05474 -0.00021 -0.00032 0.00000 -0.00032 2.05442 r23 2.05477 -0.00004 0.00015 0.00000 0.00015 2.05492 r24 2.05728 -0.00001 0.00006 0.00000 0.00006 2.05734 r25 2.05630 -0.00005 -0.00007 0.00000 -0.00007 2.05623 r26 2.04936 0.00015 -0.00027 0.00000 -0.00027 2.04909 r27 2.05743 -0.00015 -0.00015 0.00000 -0.00015 2.05727 r28 2.05232 0.00035 0.00033 0.00000 0.00033 2.05264 r29 2.05586 0.00006 -0.00007 0.00000 -0.00007 2.05580 r30 2.05691 -0.00001 0.00004 0.00000 0.00004 2.05695 r31 2.05412 -0.00007 -0.00015 0.00000 -0.00015 2.05397 r32 2.05409 0.00007 -0.00021 0.00000 -0.00021 2.05388 r33 2.05592 0.00010 0.00001 0.00000 0.00001 2.05593 r34 2.05595 -0.00007 -0.00008 0.00000 -0.00008 2.05588 r35 2.05735 -0.00014 -0.00002 0.00000 -0.00002 2.05733 r36 2.05533 -0.00016 -0.00073 0.00000 -0.00073 2.05460 r37 2.04656 0.00216 0.00223 0.00000 0.00223 2.04879 r38 2.06028 -0.00106 -0.00126 0.00000 -0.00126 2.05902 r39 2.03978 0.00001 0.00006 0.00000 0.00006 2.03983 r40 2.03668 -0.00002 -0.00001 0.00000 -0.00001 2.03666 r41 2.03947 0.00002 -0.00001 0.00000 -0.00001 2.03946 a1 2.11741 0.00968 0.00053 0.00000 0.00053 2.11795 a2 2.08675 0.00560 -0.00076 0.00000 -0.00076 2.08599 a3 2.12242 0.00153 0.00026 0.00000 0.00026 2.12268 a4 2.10733 0.00815 0.00094 0.00000 0.00094 2.10828 a5 2.10805 -0.00141 -0.00149 0.00000 -0.00149 2.10656 a6 1.89994 0.00444 -0.00048 0.00000 -0.00048 1.89946 a7 1.89181 0.00275 0.00010 0.00000 0.00010 1.89191 a8 1.88366 -0.00049 0.00355 0.00000 0.00355 1.88721 a9 1.96343 -0.00563 -0.00462 0.00000 -0.00462 1.95881 a10 2.00233 0.00675 0.00008 0.00000 0.00008 2.00241 a11 1.89556 0.00041 0.00472 0.00000 0.00472 1.90028 a12 1.84022 0.00203 -0.00036 0.00000 -0.00036 1.83986 a13 2.01417 -0.00529 -0.00129 0.00000 -0.00129 2.01288 a14 2.08355 -0.00007 0.00003 0.00000 0.00003 2.08358 a15 2.07915 -0.00057 -0.00102 0.00000 -0.00102 2.07813 a16 2.13152 -0.00007 -0.00056 0.00000 -0.00056 2.13096 a17 2.03815 0.00002 0.00003 0.00000 0.00003 2.03818 a18 2.07257 -0.00076 -0.00064 0.00000 -0.00064 2.07193 a19 1.86732 0.00461 0.00708 0.00000 0.00708 1.87440 a20 1.90092 0.00027 0.00061 0.00000 0.00061 1.90154 a21 1.96342 0.00064 0.00280 0.00000 0.00280 1.96622 a22 1.96906 -0.00035 -0.00330 0.00000 -0.00330 1.96577 a23 1.90707 0.00007 -0.00155 0.00000 -0.00155 1.90553 a24 1.95197 -0.00006 -0.00015 0.00000 -0.00015 1.95181 a25 1.97717 0.00009 0.00175 0.00000 0.00175 1.97893 a26 1.90178 0.00021 0.00072 0.00000 0.00072 1.90250 a27 1.97372 -0.00001 -0.00249 0.00000 -0.00249 1.97122 a28 1.95915 0.00066 0.00278 0.00000 0.00278 1.96193 a29 1.90433 0.00005 -0.00211 0.00000 -0.00211 1.90222 a30 1.96884 0.00038 0.00034 0.00000 0.00034 1.96918 a31 1.96207 -0.00022 0.00154 0.00000 0.00154 1.96361 a32 1.93459 0.00013 -0.00051 0.00000 -0.00051 1.93408 a33 1.94819 -0.00016 0.00155 0.00000 0.00155 1.94974 a34 1.95209 0.00019 -0.00162 0.00000 -0.00162 1.95047 a35 1.95201 0.00007 0.00283 0.00000 0.00283 1.95484 a36 2.00251 -0.00020 0.00210 0.00000 0.00210 2.00461 a37 1.88722 -0.00096 -0.00563 0.00000 -0.00563 1.88159 a38 1.90415 0.00009 0.00002 0.00000 0.00002 1.90417 a39 1.89967 -0.00001 0.00004 0.00000 0.00004 1.89971 a40 1.90375 0.00007 0.00018 0.00000 0.00018 1.90393 d1 0.00325 0.00051 0.00119 0.00000 0.00119 0.00443 d2 -0.00269 -0.00049 -0.00258 0.00000 -0.00258 -0.00526 d3 0.00955 0.00058 0.00067 0.00000 0.00067 0.01023 d4 3.20631 -0.00041 -0.00173 0.00000 -0.00173 3.20458 d6 5.71495 -0.00055 -0.02352 0.00000 -0.02352 5.69144 d7 3.66451 -0.00026 -0.02238 0.00000 -0.02238 3.64213 d8 1.52138 0.00027 -0.02302 0.00000 -0.02302 1.49836 d10 3.12891 0.00170 0.01349 0.00000 0.01349 3.14240 d11 1.07395 0.00037 0.00925 0.00000 0.00925 1.08320 d12 5.27888 -0.00432 0.00672 0.00000 0.00672 5.28559 d13 3.13913 0.00012 -0.00126 0.00000 -0.00126 3.13787 d14 3.14040 0.00027 0.00067 0.00000 0.00067 3.14107 d15 3.14699 -0.00002 0.00079 0.00000 0.00079 3.14778 d16 3.13620 -0.00017 -0.00267 0.00000 -0.00267 3.13353 d17 3.13160 -0.00072 -0.00288 0.00000 -0.00288 3.12872 d18 5.97718 -0.00530 0.01235 0.00000 0.01235 5.98954 d19 3.25279 -0.00001 0.01643 0.00000 0.01643 3.26923 d20 1.18323 -0.00007 0.01333 0.00000 0.01333 1.19657 d21 5.32422 -0.00020 0.01435 0.00000 0.01435 5.33858 d22 3.00615 -0.00001 -0.01453 0.00000 -0.01453 2.99163 d23 0.93983 -0.00007 -0.01311 0.00000 -0.01311 0.92673 d24 5.09145 0.00023 -0.01455 0.00000 -0.01455 5.07690 d25 3.18829 -0.00006 0.01378 0.00000 0.01378 3.20208 d26 1.11200 -0.00058 0.01541 0.00000 0.01541 1.12740 d27 5.25200 0.00054 0.01619 0.00000 0.01619 5.26819 d28 3.33002 -0.00015 0.00573 0.00000 0.00573 3.33576 d29 1.25544 0.00004 0.00717 0.00000 0.00717 1.26261 d30 5.40195 0.00021 0.00547 0.00000 0.00547 5.40743 d31 3.13538 -0.00003 0.00145 0.00000 0.00145 3.13684 d32 1.04803 -0.00001 0.00061 0.00000 0.00061 1.04864 d33 5.22300 -0.00015 0.00017 0.00000 0.00017 5.22317 d34 1.42156 -0.00033 -0.03388 0.00000 -0.03388 1.38768 d35 -0.74528 -0.00126 -0.03895 0.00000 -0.03895 -0.78423 d36 3.45758 0.00068 -0.03448 0.00000 -0.03448 3.42311 d37 -1.09088 0.00003 -0.01929 0.00000 -0.01929 -1.11016 d38 3.10409 0.00007 -0.01970 0.00000 -0.01970 3.08439 d39 1.01890 -0.00002 -0.01941 0.00000 -0.01941 0.99949 d5 7.87883 0.00755 0.02672 0.00000 0.02672 7.90555 d9 3.92699 0.01200 0.00000 0.00000 0.00000 3.92699 Item Value Threshold Converged? Maximum Force 0.009683 0.002500 NO RMS Force 0.002027 0.001667 NO Maximum Displacement 0.038955 0.010000 NO RMS Displacement 0.009167 0.006667 NO Predicted change in Energy=-1.614556D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.359088( 1) 3 3 N 2 1.349686( 2) 1 121.349( 42) 4 4 C 3 1.343484( 3) 2 119.518( 43) 1 0.254( 82) 0 5 5 C 4 1.364508( 4) 3 121.621( 44) 2 -0.302( 83) 0 6 6 C 1 1.408214( 5) 2 120.795( 45) 3 0.586( 84) 0 7 7 C 6 1.491580( 6) 1 120.697( 46) 2 183.609( 85) 0 8 8 Si 7 1.956977( 7) 6 108.831( 47) 1 452.955( 86) 0 9 9 C 8 1.885444( 8) 7 108.398( 48) 6 326.095( 87) 0 10 10 C 8 1.878567( 9) 7 108.129( 49) 6 208.679( 88) 0 11 11 C 8 1.879143( 10) 7 112.232( 50) 6 85.850( 89) 0 12 12 Si 7 1.941784( 11) 6 114.730( 51) 1 225.000( 90) 0 13 13 C 12 1.878737( 12) 7 108.878( 52) 6 180.046( 91) 0 14 14 C 12 1.883790( 13) 7 105.416( 53) 6 62.063( 92) 0 15 15 C 12 1.888198( 14) 7 115.329( 54) 6 302.842( 93) 0 16 16 C 3 1.494380( 15) 2 119.380( 55) 1 179.787( 94) 0 17 17 H 1 1.069535( 16) 2 119.068( 56) 3 179.970( 95) 0 18 18 H 2 1.069495( 17) 1 122.095( 57) 6 180.354( 96) 0 19 19 H 4 1.068811( 18) 3 116.779( 58) 2 179.538( 97) 0 20 20 H 5 1.066441( 19) 4 118.713( 59) 3 179.262( 98) 0 21 21 H 7 1.093483( 20) 6 107.395( 60) 1 343.175( 99) 0 22 22 H 9 1.088491( 21) 8 108.950( 61) 7 187.313(100) 0 23 23 H 9 1.087153( 22) 8 112.656( 62) 7 68.558(101) 0 24 24 H 9 1.087417( 23) 8 112.630( 63) 7 305.878(102) 0 25 25 H 10 1.088697( 24) 8 109.179( 64) 7 171.408(103) 0 26 26 H 10 1.088110( 25) 8 111.831( 65) 7 53.098(104) 0 27 27 H 10 1.084331( 26) 8 113.384( 66) 7 290.885(105) 0 28 28 H 11 1.088662( 27) 8 109.005( 67) 7 183.465(106) 0 29 29 H 11 1.086213( 28) 8 112.943( 68) 7 64.595(107) 0 30 30 H 11 1.087882( 29) 8 112.410( 69) 7 301.845(108) 0 31 31 H 13 1.088493( 30) 12 108.989( 70) 7 191.125(109) 0 32 32 H 13 1.086912( 31) 12 112.826( 71) 7 72.342(110) 0 33 33 H 13 1.086869( 32) 12 112.507( 72) 7 309.823(111) 0 34 34 H 14 1.087953( 33) 12 110.815( 73) 7 179.728(112) 0 35 35 H 14 1.087923( 34) 12 111.712( 74) 7 60.083(113) 0 36 36 H 14 1.088692( 35) 12 111.754( 75) 7 299.266(114) 0 37 37 H 15 1.087248( 36) 12 112.004( 76) 7 79.508(115) 0 38 38 H 15 1.084175( 37) 12 114.856( 77) 7 -44.933(116) 0 39 39 H 15 1.089588( 38) 12 107.807( 78) 7 196.130(117) 0 40 40 H 16 1.079434( 39) 3 109.101( 79) 2 -63.608(118) 0 41 41 H 16 1.077757( 40) 3 108.845( 80) 2 176.722(119) 0 42 42 H 16 1.079235( 41) 3 109.087( 81) 2 57.267(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.359088 3 7 0 1.152646 0.000000 2.061269 4 6 0 2.326169 0.005184 1.407232 5 6 0 2.385430 0.004365 0.044012 6 6 0 1.209594 -0.012371 -0.720967 7 6 0 1.209169 0.068367 -2.210360 8 14 0 1.382869 1.943905 -2.741346 9 6 0 0.487524 3.008166 -1.468316 10 6 0 0.533886 2.162060 -4.402867 11 6 0 3.177051 2.496643 -2.822404 12 14 0 2.402025 -1.184659 -3.092146 13 6 0 2.272964 -0.941660 -4.950625 14 6 0 1.769070 -2.895113 -2.620574 15 6 0 4.216465 -1.067611 -2.582833 16 6 0 1.101303 0.004849 3.554759 17 1 0 -0.934821 -0.000489 -0.519628 18 1 0 -0.906036 0.003661 1.927334 19 1 0 3.211298 0.012647 2.006272 20 1 0 3.341962 0.020682 -0.427237 21 1 0 0.198354 -0.172952 -2.550542 22 1 0 0.465957 4.037801 -1.820735 23 1 0 0.983974 3.010807 -0.501138 24 1 0 -0.544974 2.701607 -1.318498 25 1 0 0.485722 3.222769 -4.643364 26 1 0 -0.489020 1.791420 -4.386347 27 1 0 1.052312 1.670933 -5.218834 28 1 0 3.210517 3.558311 -3.060993 29 1 0 3.745200 1.979342 -3.590170 30 1 0 3.693740 2.368603 -1.873655 31 1 0 2.781723 -1.763345 -5.451440 32 1 0 2.742826 -0.021905 -5.289238 33 1 0 1.243682 -0.941566 -5.299714 34 1 0 2.378547 -3.672242 -3.076917 35 1 0 0.744396 -3.050411 -2.951484 36 1 0 1.797798 -3.053262 -1.543813 37 1 0 4.406644 -1.566165 -1.635530 38 1 0 4.609976 -0.058913 -2.527043 39 1 0 4.807218 -1.595695 -3.330724 40 1 0 0.637797 0.920508 3.889287 41 1 0 2.106941 -0.054196 3.937858 42 1 0 0.536352 -0.850929 3.891241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359088 0.000000 3 N 2.361657 1.349686 0.000000 4 C 2.718712 2.326673 1.343484 0.000000 5 C 2.385840 2.723916 2.364128 1.364508 0.000000 6 C 1.408214 2.406221 2.782847 2.403389 1.402877 7 C 2.520408 3.769313 4.272551 3.786642 2.543596 8 Si 3.634016 4.743906 5.186220 4.675378 3.539091 9 C 3.382705 4.157037 4.685021 4.546130 3.861607 10 C 4.934043 6.177351 6.844153 6.451484 5.278124 11 C 4.928777 5.814787 5.846512 4.982087 3.880007 12 Si 4.090783 5.194865 5.433420 4.654662 3.354034 13 C 5.528271 6.772412 7.162995 6.428195 5.084685 14 C 4.287038 5.229626 5.539072 4.994527 3.985837 15 C 5.058596 5.870017 5.665198 4.543647 3.376705 16 C 3.721452 2.456393 1.494380 2.472281 3.738225 17 H 1.069535 2.098443 3.319420 3.787728 3.367756 18 H 2.129679 1.069495 2.063037 3.273784 3.792183 19 H 3.786518 3.275888 2.059425 1.068811 2.128988 20 H 3.369224 3.789471 3.314543 2.096987 1.066441 21 H 2.564083 3.918477 4.712684 4.497033 3.398007 22 H 4.453766 5.160642 5.643167 5.490188 4.840481 23 H 3.206915 3.673364 3.957189 3.804883 3.361541 24 H 3.055178 3.842544 4.647948 4.789966 4.209373 25 H 5.673006 6.830197 7.468811 7.095760 5.994873 26 H 4.763231 6.038075 6.890284 6.684421 5.575312 27 H 5.579929 6.867928 7.470073 6.949977 5.679102 28 H 5.686711 6.519671 6.567647 5.776835 4.790862 29 H 5.552804 6.514558 6.525174 5.557425 4.353939 30 H 4.771224 5.450194 5.248911 4.268515 3.313419 31 H 6.369110 7.565095 7.886956 7.097648 5.786350 32 H 5.958155 7.191926 7.520579 6.709475 5.345277 33 H 5.524514 6.839073 7.421516 6.859390 5.545609 34 H 5.348856 6.230649 6.433440 5.799466 4.822623 35 H 4.309338 5.332932 5.882123 5.553114 4.582319 36 H 3.864950 4.580536 4.768149 4.282748 3.495079 37 H 4.954427 5.553298 5.167950 4.006983 3.061492 38 H 5.257499 6.029706 5.745364 4.549549 3.400431 39 H 6.062121 6.902892 6.706395 5.582709 4.451303 40 H 4.047305 2.766953 2.110463 3.138314 4.321999 41 H 4.466416 3.330495 2.105992 2.540798 3.904231 42 H 4.019143 2.724620 2.110141 3.179100 4.353365 6 7 8 9 10 6 C 0.000000 7 C 1.491580 0.000000 8 Si 2.817618 1.956977 0.000000 9 C 3.194301 3.116701 1.885444 0.000000 10 C 4.329101 3.105905 1.878567 3.054445 0.000000 11 C 3.818647 3.184914 1.879143 3.054303 3.097761 12 Si 2.901489 1.941784 3.309026 4.886913 4.050736 13 C 4.459186 3.108193 3.741613 5.560162 3.599654 14 C 3.497388 3.043678 4.855907 6.149696 5.502477 15 C 3.690710 3.236203 4.138070 5.635522 5.225388 16 C 4.277133 5.766479 6.593949 5.884549 8.264341 17 H 2.153880 2.731302 3.753450 3.460503 4.681161 18 H 3.389639 4.647451 5.549793 4.743364 6.841309 19 H 3.383087 4.668149 5.441763 5.335245 7.270871 20 H 2.152757 2.780397 3.590534 4.261071 5.317558 21 H 2.096601 1.093483 2.433221 3.372587 2.999328 22 H 4.262203 4.057164 2.464275 1.088491 3.192244 23 H 3.039545 3.410294 2.513151 1.087153 4.018263 24 H 3.286523 3.287308 2.513004 1.087417 3.311855 25 H 5.135690 4.048844 2.461308 3.182293 1.088697 26 H 4.424247 3.253871 2.496647 3.308930 1.088110 27 H 4.805107 3.412292 2.514305 4.021637 1.084331 28 H 4.714783 4.112017 2.459427 3.202183 3.303709 29 H 4.316079 3.462247 2.510452 4.021592 3.317589 30 H 3.628871 3.402580 2.504672 3.294414 4.052684 31 H 5.283453 4.041373 4.800532 6.625402 4.643391 32 H 4.818712 3.440892 3.493658 5.372817 3.230289 33 H 4.672203 3.250424 3.858829 5.554437 3.307664 34 H 4.506840 4.013791 5.713588 7.126810 6.260990 35 H 3.797539 3.239144 5.039345 6.242766 5.414858 36 H 3.204696 3.245818 5.155378 6.201889 6.080399 37 H 3.670399 3.636753 4.763050 6.025942 6.046162 38 H 3.850542 3.417891 3.804133 5.246188 5.006590 39 H 4.718118 4.119499 4.960071 6.582086 5.790646 40 H 4.738319 6.185330 6.750390 5.751940 8.385229 41 H 4.744643 6.214629 7.009170 6.420849 8.772343 42 H 4.735916 6.207039 7.246993 6.604533 8.824417 11 12 13 14 15 11 C 0.000000 12 Si 3.771658 0.000000 13 C 4.143504 1.878737 0.000000 14 C 5.576215 1.883790 3.082049 0.000000 15 C 3.720441 1.888198 3.065860 3.054657 0.000000 16 C 7.154437 6.876638 8.637722 6.854957 6.965949 17 H 5.333473 4.376603 5.550624 4.483732 5.650780 18 H 6.741407 6.127851 7.635837 6.020179 6.908636 19 H 5.430241 5.299276 7.084461 5.651796 4.820498 20 H 3.448826 3.072143 4.746567 3.973232 2.568215 21 H 4.009149 2.484563 3.264248 3.143599 4.116633 22 H 3.275444 5.713049 6.152765 7.099517 6.380621 23 H 3.234536 5.130899 6.089452 6.323628 5.604992 24 H 4.019604 5.189769 5.865707 6.194633 6.202971 25 H 3.329625 5.050140 4.542148 6.570171 6.047445 26 H 4.047632 4.346279 3.926409 5.493679 5.793816 27 H 3.307444 3.807747 2.896130 5.302214 4.945704 28 H 1.088662 4.811486 4.969855 6.627097 4.758122 29 H 1.086213 3.473190 3.542679 5.348413 3.243569 30 H 1.087882 3.972269 4.737531 5.654110 3.547357 31 H 5.021515 2.458723 1.088493 3.212502 3.281987 32 H 3.552028 2.509055 1.086912 4.040457 3.254188 33 H 4.657924 2.504837 1.086869 3.357107 4.029239 34 H 6.225554 2.487740 3.313308 1.087953 3.225859 35 H 6.058405 2.499710 3.283278 1.087923 4.015304 36 H 5.859912 2.500820 4.036213 1.088692 3.297320 37 H 4.407605 2.507145 3.991548 3.113393 1.087248 38 H 2.944720 2.541986 3.480607 4.015412 1.084175 39 H 4.434305 2.451698 3.078034 3.379815 1.089588 40 H 7.347027 7.502309 9.180713 7.630009 7.658186 41 H 7.304318 7.126428 8.934221 7.155278 6.927952 42 H 7.953148 7.236008 9.011252 6.935562 7.450089 16 17 18 19 20 16 C 0.000000 17 H 4.554829 0.000000 18 H 2.584168 2.447135 0.000000 19 H 2.617241 4.854961 4.118100 0.000000 20 H 4.569147 4.277834 4.856932 2.437028 0.000000 21 H 6.174272 2.332047 4.615436 5.465970 3.798445 22 H 6.750134 4.467980 5.674916 6.195542 5.133272 23 H 5.049738 3.570717 4.302621 4.498559 3.808729 24 H 5.807871 2.844556 4.236119 5.691589 4.805204 25 H 8.828543 5.423332 7.448068 7.870915 6.015579 26 H 8.293500 4.284996 6.575147 7.597497 5.786751 27 H 8.930519 5.368881 7.594909 7.720964 5.561045 28 H 7.800260 6.025564 7.380038 6.184570 4.412343 29 H 7.870122 5.937218 7.481989 5.955930 3.742071 30 H 6.463416 5.373041 6.418599 4.564768 2.780037 31 H 9.330700 6.422082 8.436124 7.678291 5.360899 32 H 8.995088 6.022850 8.086641 7.310617 4.898962 33 H 8.906047 5.336733 7.599011 7.626235 5.391635 34 H 7.689700 5.567756 7.024478 6.333301 4.646144 35 H 7.196750 4.246848 5.987834 6.328292 4.748766 36 H 5.986032 4.223220 5.357645 4.899069 3.616671 37 H 6.350785 5.676957 6.586572 4.145386 2.260885 38 H 7.021622 5.897280 7.090260 4.744719 2.454257 39 H 7.981568 6.589231 7.927572 5.798038 3.631788 40 H 1.079434 4.770734 2.659565 3.315549 5.172483 41 H 1.077757 5.396702 3.622649 2.226005 4.537063 42 H 1.079235 4.726877 2.582196 3.384407 5.223065 21 22 23 24 25 21 H 0.000000 22 H 4.281900 0.000000 23 H 3.866985 1.750541 0.000000 24 H 3.214586 1.749182 1.761069 0.000000 25 H 3.999175 2.938009 4.177465 3.519756 0.000000 26 H 2.775143 3.541267 4.330296 3.200511 1.750697 27 H 3.353943 4.182457 4.904751 4.338921 1.749396 28 H 4.822448 3.049715 3.436584 4.227759 3.168752 29 H 4.277068 4.256945 4.269708 4.907928 3.644108 30 H 4.374403 3.634226 3.104683 4.287866 4.323455 31 H 4.197422 7.224824 7.108440 6.934258 5.548508 32 H 3.741337 5.804813 5.934374 5.830431 4.004944 33 H 3.039971 6.123907 6.222140 5.685251 4.283338 34 H 4.156362 8.042434 7.296754 7.229452 7.319680 35 H 2.956127 7.183235 6.542168 6.116767 6.502474 36 H 3.444983 7.220364 6.206642 6.217545 7.121610 37 H 4.526367 6.853302 5.826679 6.544687 6.881467 38 H 4.413158 5.869823 5.164819 5.971144 5.679588 39 H 4.886155 7.270687 6.621451 7.152750 6.604237 40 H 6.546768 6.507795 4.874939 5.629590 8.839099 41 H 6.764329 7.252494 5.509990 6.500492 9.327606 42 H 6.486175 7.518731 5.865694 6.397747 9.457117 26 27 28 29 30 26 H 0.000000 27 H 1.755920 0.000000 28 H 4.308717 3.588359 0.000000 29 H 4.312520 3.162169 1.749016 0.000000 30 H 4.913476 4.319040 1.748909 1.760851 0.000000 31 H 4.946568 3.852172 5.849626 4.289560 5.541238 32 H 3.814208 2.393427 4.242847 2.810085 4.276094 33 H 3.362395 2.620747 5.397147 4.208543 5.357041 34 H 6.307864 5.907303 7.278278 5.837086 6.298364 35 H 5.198411 5.246597 7.054712 5.891618 6.263072 36 H 6.064691 6.031546 6.928961 5.771226 5.753261 37 H 6.542775 5.879661 5.451873 4.102285 4.005913 38 H 5.734152 4.784880 3.915085 2.456126 2.675675 39 H 6.374718 5.323076 5.402405 3.738460 4.367899 40 H 8.397281 9.148379 7.866594 8.168192 6.681861 41 H 8.912784 9.377277 7.953114 7.968085 6.493194 42 H 8.749392 9.466756 8.655988 8.618506 7.319052 31 32 33 34 35 31 H 0.000000 32 H 1.749410 0.000000 33 H 1.750403 1.758783 0.000000 34 H 3.073239 4.283926 3.699370 0.000000 35 H 3.472322 4.316326 3.195418 1.752956 0.000000 36 H 4.231022 4.910236 4.344318 1.752374 1.758182 37 H 4.152159 4.301467 4.880645 3.259806 4.164947 38 H 3.847038 3.334268 4.449575 4.282265 4.906315 39 H 2.937376 3.251817 4.123542 3.205451 4.332038 40 H 9.952320 9.463858 9.395326 8.523589 7.910481 41 H 9.567416 9.249038 9.320160 7.897538 7.635239 42 H 9.651937 9.478239 9.218578 7.740072 7.190542 36 37 38 39 40 36 H 0.000000 37 H 3.004321 0.000000 38 H 4.223886 1.762938 0.000000 39 H 3.791327 1.742129 1.745425 0.000000 40 H 6.830448 7.135220 7.609649 8.708841 0.000000 41 H 6.256091 6.215894 6.932543 7.905694 1.763744 42 H 5.998443 6.784978 7.643041 8.423286 1.774341 41 42 41 H 0.000000 42 H 1.761734 0.000000 Interatomic angles: C1-C2-N3=121.3494 C2-N3-C4=119.5182 N3-C4-C5=121.6208 C2-C1-C6=120.7953 C1-C6-C7=120.6973 C6-C7-Si8=108.8313 C7-Si8-C9=108.3985 C7-Si8-C10=108.1294 C9-Si8-C10=108.4827 C7-Si8-C11=112.2317 C9-Si8-C11=108.451 C10-Si8-C11=111.0503 C6-C7-Si12=114.7299 Si8-C7-Si12=116.1488 C7-Si12-C13=108.8778 C7-Si12-C14=105.4164 C13-Si12-C14=109.9982 C7-Si12-C15=115.3294 C13-Si12-C15=108.9547 C14-Si12-C15=108.158 C2-N3-C16=119.3803 C4-N3-C16=121.0998 C2-C1-H17=119.0678 C6-C1-H17=120.134 C1-C2-H18=122.0949 N3-C2-H18=116.5554 N3-C4-H19=116.7792 C5-C4-H19=121.5997 C4-C5-H20=118.7127 C6-C7-H21=107.3952 Si8-C7-H21=102.0721 Si12-C7-H21=106.5101 Si8-C9-H22=108.9501 Si8-C9-H23=112.6559 H22-C9-H23=107.1449 Si8-C9-H24=112.6302 H22-C9-H24=107.0056 H23-C9-H24=108.1619 Si8-C10-H25=109.1788 Si8-C10-H26=111.8306 H25-C10-H26=107.0757 Si8-C10-H27=113.3842 H25-C10-H27=107.23 H26-C10-H27=107.8544 Si8-C11-H28=109.0052 Si8-C11-H29=112.9428 H28-C11-H29=107.0645 Si8-C11-H30=112.4104 H28-C11-H30=106.9362 H29-C11-H30=108.177 Si12-C13-H31=108.9893 Si12-C13-H32=112.8258 H31-C13-H32=107.0616 Si12-C13-H33=112.5067 H31-C13-H33=107.1528 H32-C13-H33=108.0141 Si12-C14-H34=110.8147 Si12-C14-H35=111.7117 H34-C14-H35=107.3428 Si12-C14-H36=111.7538 H34-C14-H36=107.236 H35-C14-H36=107.7552 Si12-C15-H37=112.0043 Si12-C15-H38=114.8557 H37-C15-H38=108.5602 Si12-C15-H39=107.807 H37-C15-H39=106.3181 H38-C15-H39=106.8253 N3-C16-H40=109.1008 N3-C16-H41=108.8452 H40-C16-H41=109.6928 N3-C16-H42=109.0871 H40-C16-H42=110.5631 H41-C16-H42=109.5226 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.756840 0.273909 -1.362608 2 6 0 -3.093353 0.220052 -1.121881 3 7 0 -3.576621 -0.206423 0.063962 4 6 0 -2.722313 -0.581516 1.030612 5 6 0 -1.371101 -0.548759 0.843441 6 6 0 -0.830663 -0.127464 -0.380691 7 6 0 0.635915 0.007391 -0.616855 8 14 0 1.235765 1.726581 0.100311 9 6 0 -0.150750 2.983488 -0.129176 10 6 0 2.722441 2.290558 -0.900059 11 6 0 1.651769 1.627428 1.930143 12 14 0 1.686503 -1.544872 -0.109638 13 6 0 3.496926 -1.198790 -0.473293 14 6 0 1.066592 -2.948114 -1.202931 15 6 0 1.514793 -2.082864 1.692131 16 6 0 -5.054416 -0.243302 0.282897 17 1 0 -1.413940 0.617356 -2.315692 18 1 0 -3.814981 0.514325 -1.854327 19 1 0 -3.152068 -0.904385 1.954421 20 1 0 -0.735285 -0.845611 1.646506 21 1 0 0.782721 0.144244 -1.691761 22 1 0 0.217439 3.970143 0.146069 23 1 0 -1.012533 2.775936 0.500232 24 1 0 -0.491320 3.047263 -1.159914 25 1 0 2.976553 3.311108 -0.618694 26 1 0 2.513092 2.296225 -1.967826 27 1 0 3.605907 1.683185 -0.737707 28 1 0 1.918707 2.620570 2.287353 29 1 0 2.496127 0.976411 2.137736 30 1 0 0.808510 1.291102 2.529548 31 1 0 4.060550 -2.125190 -0.378804 32 1 0 3.937178 -0.485652 0.218798 33 1 0 3.655149 -0.828885 -1.482956 34 1 0 1.605696 -3.869341 -0.992343 35 1 0 1.203919 -2.726195 -2.259089 36 1 0 0.008964 -3.148975 -1.040670 37 1 0 0.605072 -2.653547 1.861941 38 1 0 1.555667 -1.275568 2.414654 39 1 0 2.343403 -2.752595 1.920316 40 1 0 -5.444050 0.762132 0.233259 41 1 0 -5.251796 -0.661642 1.256341 42 1 0 -5.508085 -0.863494 -0.474925 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5630697 0.3062779 0.2447439 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1428.9036806303 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.67734289 A.U. after 11 cycles Convg = 0.8185D-08 -V/T = 2.0050 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000544409 -0.005775019 0.000020709 2 6 0.000034202 -0.000019397 -0.000351971 3 7 -0.000075831 -0.000234190 0.000262753 4 6 0.000028118 0.000110983 -0.000426814 5 6 0.000322756 -0.000102851 0.000993115 6 6 -0.001481702 0.006750271 -0.000895659 7 6 0.005460114 0.003791813 0.002304189 8 14 -0.001442005 0.000559676 -0.000236632 9 6 0.000365251 0.000579100 -0.000082665 10 6 0.000124119 0.000133796 0.000017036 11 6 0.000215986 -0.000379358 0.000240307 12 14 -0.006005029 -0.004004309 -0.001226916 13 6 0.000335881 0.000187221 -0.000025167 14 6 0.000604586 -0.000358682 -0.000112300 15 6 -0.000527116 -0.000418207 0.000923353 16 6 0.000063065 0.000024545 -0.000070084 17 1 0.000366734 0.000132359 0.000420229 18 1 0.000002509 0.000015961 -0.000030149 19 1 0.000016221 0.000038719 0.000002723 20 1 -0.000104230 0.000169998 0.000444515 21 1 0.002404433 -0.001937790 -0.001497634 22 1 0.000004368 0.000069848 0.000196200 23 1 -0.000192126 0.000069223 -0.000023519 24 1 -0.000055096 -0.000026982 -0.000144728 25 1 -0.000031233 -0.000013986 -0.000035658 26 1 0.000039161 -0.000033346 0.000024927 27 1 -0.000091993 -0.000120084 -0.000061973 28 1 0.000016043 -0.000103007 0.000031695 29 1 0.000157210 -0.000109462 0.000051190 30 1 0.000182280 -0.000042468 -0.000162007 31 1 0.000046604 0.000038568 -0.000022207 32 1 -0.000052698 -0.000194609 -0.000109259 33 1 -0.000124327 0.000092976 0.000019784 34 1 -0.000038424 -0.000189076 0.000009983 35 1 0.000081120 0.000200072 -0.000012026 36 1 -0.000030121 -0.000154844 -0.000152074 37 1 0.000207909 0.000012294 -0.000034446 38 1 0.000233340 0.000925702 -0.000377689 39 1 -0.000512976 0.000307519 0.000080797 40 1 -0.000015375 -0.000012475 0.000058219 41 1 0.000000828 0.000023281 -0.000002933 42 1 0.000011856 -0.000003783 -0.000007216 ------------------------------------------------------------------- Cartesian Forces: Max 0.006750271 RMS 0.001279643 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000872( 1) 3 N 2 0.000864( 2) 1 0.006182( 42) 4 C 3 -0.000263( 3) 2 0.003991( 43) 1 0.000935( 82) 0 5 C 4 -0.001427( 4) 3 0.001436( 44) 2 0.000133( 83) 0 6 C 1 0.000531( 5) 2 0.005112( 45) 3 0.000760( 84) 0 7 C 6 0.000356( 6) 1 -0.000877( 46) 2 -0.000230( 85) 0 8 Si 7 0.000546( 7) 6 0.001790( 47) 1 0.001393( 86) 0 9 C 8 0.000295( 8) 7 0.001908( 48) 6 -0.000161( 87) 0 10 C 8 0.000027( 9) 7 -0.000306( 49) 6 0.000017( 88) 0 11 C 8 0.000352( 10) 7 -0.002760( 50) 6 0.000322( 89) 0 12 Si 7 -0.000786( 11) 6 0.004298( 51) 1 0.017329( 90) 0 13 C 12 0.000137( 12) 7 0.000225( 52) 6 0.000583( 91) 0 14 C 12 0.000182( 13) 7 0.002524( 53) 6 0.000033( 92) 0 15 C 12 -0.000364( 14) 7 -0.003397( 54) 6 -0.001333( 93) 0 16 C 3 -0.000024( 15) 2 0.000215( 55) 1 0.000067( 94) 0 17 H 1 -0.000525( 16) 2 -0.000382( 56) 3 0.000233( 95) 0 18 H 2 -0.000018( 17) 1 -0.000049( 57) 6 -0.000027( 96) 0 19 H 4 0.000015( 18) 3 0.000014( 58) 2 -0.000070( 97) 0 20 H 5 -0.000287( 19) 4 -0.000714( 59) 3 -0.000303( 98) 0 21 H 7 -0.001329( 20) 6 0.003870( 60) 1 -0.005029( 99) 0 22 H 9 0.000002( 21) 8 0.000368( 61) 7 -0.000208( 100) 0 23 H 9 -0.000108( 22) 8 0.000348( 62) 7 -0.000081( 101) 0 24 H 9 0.000040( 23) 8 -0.000227( 63) 7 -0.000198( 102) 0 25 H 10 -0.000004( 24) 8 0.000099( 64) 7 -0.000020( 103) 0 26 H 10 -0.000025( 25) 8 -0.000076( 65) 7 -0.000068( 104) 0 27 H 10 0.000057( 26) 8 0.000134( 66) 7 0.000261( 105) 0 28 H 11 -0.000107( 27) 8 0.000040( 67) 7 0.000015( 106) 0 29 H 11 0.000098( 28) 8 0.000173( 68) 7 -0.000284( 107) 0 30 H 11 -0.000050( 29) 8 0.000417( 69) 7 0.000253( 108) 0 31 H 13 0.000003( 30) 12 0.000050( 70) 7 -0.000116( 109) 0 32 H 13 -0.000153( 31) 12 0.000325( 71) 7 0.000119( 110) 0 33 H 13 0.000111( 32) 12 -0.000093( 72) 7 0.000190( 111) 0 34 H 14 0.000109( 33) 12 0.000326( 73) 7 -0.000029( 112) 0 35 H 14 -0.000101( 34) 12 -0.000386( 74) 7 -0.000067( 113) 0 36 H 14 -0.000129( 35) 12 0.000355( 75) 7 -0.000077( 114) 0 37 H 15 0.000001( 36) 12 0.000423( 76) 7 0.000088( 115) 0 38 H 15 0.000927( 37) 12 -0.000474( 77) 7 -0.000701( 116) 0 39 H 15 -0.000483( 38) 12 -0.000658( 78) 7 0.000334( 117) 0 40 H 16 0.000014( 39) 3 0.000117( 79) 2 0.000034( 118) 0 41 H 16 -0.000002( 40) 3 -0.000005( 80) 2 0.000045( 119) 0 42 H 16 -0.000005( 41) 3 -0.000013( 81) 2 0.000023( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.017329043 RMS 0.002026467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 10 out of a maximum of 130 on scan point 11 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 2 3 4 5 6 9 10 Eigenvalues --- 0.00165 0.00303 0.00393 0.00605 0.00731 Eigenvalues --- 0.00865 0.01429 0.02151 0.03593 0.04099 Eigenvalues --- 0.05139 0.06889 0.07668 0.07739 0.07841 Eigenvalues --- 0.07995 0.08070 0.08190 0.08274 0.08375 Eigenvalues --- 0.08507 0.08895 0.09201 0.09325 0.09679 Eigenvalues --- 0.09939 0.10713 0.13094 0.13210 0.16028 Eigenvalues --- 0.16954 0.17708 0.17818 0.18319 0.18684 Eigenvalues --- 0.18739 0.19367 0.19635 0.19899 0.20098 Eigenvalues --- 0.20561 0.21039 0.21367 0.21810 0.22274 Eigenvalues --- 0.23120 0.24359 0.26556 0.28278 0.28481 Eigenvalues --- 0.29920 0.30129 0.30271 0.30697 0.31144 Eigenvalues --- 0.31499 0.31644 0.31736 0.32331 0.32491 Eigenvalues --- 0.32693 0.33114 0.33226 0.33668 0.33803 Eigenvalues --- 0.33894 0.34108 0.34236 0.34855 0.35099 Eigenvalues --- 0.35139 0.36045 0.36170 0.36404 0.37624 Eigenvalues --- 0.38114 0.38337 0.38367 0.38405 0.38416 Eigenvalues --- 0.38455 0.38502 0.38528 0.38584 0.38611 Eigenvalues --- 0.38657 0.38758 0.38982 0.39200 0.39289 Eigenvalues --- 0.39471 0.39557 0.39875 0.40264 0.40640 Eigenvalues --- 0.40812 0.41166 0.41249 0.41316 0.41614 Eigenvalues --- 0.42669 0.43784 0.44859 0.46588 0.47271 Eigenvalues --- 0.49208 0.50058 0.51843 0.54317 0.56260 Eigenvalues --- 0.58927 0.61759 0.68087 0.76397 0.83987 Eigenvalues --- 0.99080 2.12093 3.47224 24.156111000.00000 RFO step: Lambda=-3.84785881D-04. Quartic linear search produced a step of 0.12629. Maximum step size ( 0.100) exceeded in Quadratic search. -- Step size scaled by 0.900 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.56830 0.00087 -0.00003 -0.00032 -0.00035 2.56795 r2 2.55054 0.00086 -0.00004 -0.00023 -0.00028 2.55026 r3 2.53882 -0.00026 0.00003 -0.00019 -0.00016 2.53866 r4 2.57855 -0.00143 -0.00008 -0.00053 -0.00061 2.57794 r5 2.66114 0.00053 0.00006 0.00083 0.00090 2.66203 r6 2.81868 0.00036 -0.00029 -0.00220 -0.00248 2.81619 r7 3.69815 0.00055 -0.00009 0.00301 0.00292 3.70107 r8 3.56297 0.00030 0.00003 0.00035 0.00038 3.56335 r9 3.54998 0.00003 -0.00003 0.00006 0.00003 3.55001 r10 3.55107 0.00035 0.00011 0.00159 0.00170 3.55277 r11 3.66944 -0.00079 0.00056 -0.00185 -0.00129 3.66815 r12 3.55030 0.00014 -0.00002 0.00058 0.00056 3.55086 r13 3.55985 0.00018 -0.00007 -0.00001 -0.00008 3.55977 r14 3.56818 -0.00036 -0.00006 -0.00146 -0.00152 3.56666 r15 2.82397 -0.00002 -0.00003 -0.00025 -0.00028 2.82369 r16 2.02113 -0.00052 -0.00003 -0.00102 -0.00105 2.02008 r17 2.02105 -0.00002 0.00000 -0.00001 -0.00001 2.02105 r18 2.01976 0.00002 0.00000 0.00003 0.00003 2.01979 r19 2.01528 -0.00029 -0.00009 -0.00047 -0.00056 2.01472 r20 2.06638 -0.00133 -0.00011 -0.00196 -0.00207 2.06432 r21 2.05695 0.00000 0.00000 -0.00002 -0.00002 2.05693 r22 2.05442 -0.00011 -0.00004 -0.00030 -0.00034 2.05408 r23 2.05492 0.00004 0.00002 0.00018 0.00020 2.05512 r24 2.05734 0.00000 0.00001 -0.00016 -0.00016 2.05718 r25 2.05623 -0.00003 -0.00001 0.00012 0.00011 2.05634 r26 2.04909 0.00006 -0.00003 0.00009 0.00006 2.04915 r27 2.05727 -0.00011 -0.00002 -0.00024 -0.00026 2.05701 r28 2.05264 0.00010 0.00004 -0.00002 0.00002 2.05267 r29 2.05580 -0.00005 -0.00001 -0.00037 -0.00038 2.05542 r30 2.05695 0.00000 0.00001 0.00007 0.00007 2.05703 r31 2.05397 -0.00015 -0.00002 -0.00068 -0.00070 2.05327 r32 2.05388 0.00011 -0.00003 0.00035 0.00033 2.05421 r33 2.05593 0.00011 0.00000 0.00017 0.00017 2.05611 r34 2.05588 -0.00010 -0.00001 0.00002 0.00001 2.05589 r35 2.05733 -0.00013 0.00000 -0.00037 -0.00037 2.05696 r36 2.05460 0.00000 -0.00009 -0.00045 -0.00054 2.05406 r37 2.04879 0.00093 0.00028 0.00183 0.00211 2.05091 r38 2.05902 -0.00048 -0.00016 -0.00084 -0.00100 2.05802 r39 2.03983 0.00001 0.00001 0.00009 0.00009 2.03993 r40 2.03666 0.00000 0.00000 0.00006 0.00006 2.03672 r41 2.03946 -0.00001 0.00000 -0.00009 -0.00009 2.03936 a1 2.11795 0.00618 0.00007 0.00035 0.00042 2.11837 a2 2.08599 0.00399 -0.00010 -0.00088 -0.00098 2.08501 a3 2.12268 0.00144 0.00003 0.00056 0.00060 2.12328 a4 2.10828 0.00511 0.00012 0.00126 0.00138 2.10966 a5 2.10656 -0.00088 -0.00019 0.00032 0.00013 2.10669 a6 1.89946 0.00179 -0.00006 0.00666 0.00660 1.90606 a7 1.89191 0.00191 0.00001 0.00656 0.00658 1.89849 a8 1.88721 -0.00031 0.00045 -0.00061 -0.00016 1.88705 a9 1.95881 -0.00276 -0.00058 -0.00720 -0.00779 1.95102 a10 2.00241 0.00430 0.00001 0.00885 0.00886 2.01128 a11 1.90028 0.00022 0.00060 0.00038 0.00097 1.90125 a12 1.83986 0.00252 -0.00005 0.00838 0.00834 1.84820 a13 2.01288 -0.00340 -0.00016 -0.00758 -0.00775 2.00513 a14 2.08358 0.00022 0.00000 0.00072 0.00072 2.08430 a15 2.07813 -0.00038 -0.00013 -0.00138 -0.00151 2.07661 a16 2.13096 -0.00005 -0.00007 -0.00046 -0.00053 2.13042 a17 2.03818 0.00001 0.00000 0.00000 0.00000 2.03819 a18 2.07193 -0.00071 -0.00008 -0.00190 -0.00198 2.06995 a19 1.87440 0.00387 0.00089 0.00519 0.00608 1.88048 a20 1.90154 0.00037 0.00008 0.00018 0.00026 1.90180 a21 1.96622 0.00035 0.00035 0.00269 0.00304 1.96926 a22 1.96577 -0.00023 -0.00042 -0.00183 -0.00225 1.96352 a23 1.90553 0.00010 -0.00020 0.00155 0.00135 1.90688 a24 1.95181 -0.00008 -0.00002 -0.00144 -0.00145 1.95036 a25 1.97893 0.00013 0.00022 0.00027 0.00049 1.97942 a26 1.90250 0.00004 0.00009 0.00134 0.00143 1.90393 a27 1.97122 0.00017 -0.00031 -0.00039 -0.00070 1.97052 a28 1.96193 0.00042 0.00035 0.00078 0.00113 1.96306 a29 1.90222 0.00005 -0.00027 -0.00150 -0.00176 1.90046 a30 1.96918 0.00033 0.00004 0.00227 0.00231 1.97150 a31 1.96361 -0.00009 0.00019 0.00023 0.00042 1.96404 a32 1.93408 0.00033 -0.00006 -0.00101 -0.00107 1.93301 a33 1.94974 -0.00039 0.00020 -0.00105 -0.00085 1.94889 a34 1.95047 0.00036 -0.00020 0.00271 0.00251 1.95298 a35 1.95484 0.00042 0.00036 0.01022 0.01058 1.96542 a36 2.00461 -0.00047 0.00027 -0.00769 -0.00743 1.99718 a37 1.88159 -0.00066 -0.00071 -0.00329 -0.00400 1.87758 a38 1.90417 0.00012 0.00000 0.00047 0.00047 1.90464 a39 1.89971 -0.00001 0.00000 0.00008 0.00009 1.89979 a40 1.90393 -0.00001 0.00002 -0.00038 -0.00035 1.90357 d1 0.00443 0.00093 0.00015 0.00211 0.00226 0.00669 d2 -0.00526 0.00013 -0.00033 -0.00352 -0.00384 -0.00911 d3 0.01023 0.00076 0.00008 0.00287 0.00296 0.01319 d4 3.20458 -0.00023 -0.00022 -0.00409 -0.00431 3.20027 d6 5.69144 -0.00016 -0.00297 0.02121 0.01824 5.70968 d7 3.64213 0.00002 -0.00283 0.01871 0.01588 3.65801 d8 1.49836 0.00032 -0.00291 0.02089 0.01799 1.51635 d10 3.14240 0.00058 0.00170 -0.00513 -0.00342 3.13898 d11 1.08320 0.00003 0.00117 -0.00633 -0.00516 1.07804 d12 5.28559 -0.00133 0.00085 -0.00615 -0.00530 5.28029 d13 3.13787 0.00007 -0.00016 -0.00164 -0.00180 3.13607 d14 3.14107 0.00023 0.00009 0.00183 0.00191 3.14298 d15 3.14778 -0.00003 0.00010 0.00189 0.00199 3.14977 d16 3.13353 -0.00007 -0.00034 -0.00264 -0.00298 3.13056 d17 3.12872 -0.00030 -0.00036 -0.00049 -0.00086 3.12786 d18 5.98954 -0.00503 0.00156 -0.03187 -0.03031 5.95923 d19 3.26923 -0.00021 0.00208 -0.00955 -0.00748 3.26175 d20 1.19657 -0.00008 0.00168 -0.01041 -0.00873 1.18784 d21 5.33858 -0.00020 0.00181 -0.01066 -0.00885 5.32973 d22 2.99163 -0.00002 -0.00183 0.00549 0.00365 2.99528 d23 0.92673 -0.00007 -0.00166 0.00549 0.00383 0.93056 d24 5.07690 0.00026 -0.00184 0.00741 0.00557 5.08247 d25 3.20208 0.00002 0.00174 0.00688 0.00862 3.21070 d26 1.12740 -0.00028 0.00195 0.00607 0.00802 1.13542 d27 5.26819 0.00025 0.00204 0.00796 0.01001 5.27819 d28 3.33576 -0.00012 0.00072 0.00037 0.00110 3.33685 d29 1.26261 0.00012 0.00091 0.00061 0.00151 1.26412 d30 5.40743 0.00019 0.00069 -0.00081 -0.00012 5.40731 d31 3.13684 -0.00003 0.00018 0.00247 0.00265 3.13949 d32 1.04864 -0.00007 0.00008 0.00440 0.00447 1.05311 d33 5.22317 -0.00008 0.00002 0.00317 0.00319 5.22636 d34 1.38768 0.00009 -0.00428 -0.03663 -0.04091 1.34677 d35 -0.78423 -0.00070 -0.00492 -0.04110 -0.04602 -0.83025 d36 3.42311 0.00033 -0.00435 -0.03215 -0.03651 3.38660 d37 -1.11016 0.00003 -0.00244 -0.02526 -0.02769 -1.13786 d38 3.08439 0.00004 -0.00249 -0.02611 -0.02860 3.05579 d39 0.99949 0.00002 -0.00245 -0.02527 -0.02773 0.97177 d5 7.90555 0.00139 0.00337 -0.02018 -0.01681 7.88874 d9 3.92699 0.01733 0.00000 0.00000 0.00000 3.92699 Item Value Threshold Converged? Maximum Force 0.006182 0.002500 NO RMS Force 0.001272 0.001667 YES Maximum Displacement 0.046019 0.010000 NO RMS Displacement 0.009545 0.006667 NO Predicted change in Energy=-1.938005D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.358901( 1) 3 3 N 2 1.349539( 2) 1 121.373( 42) 4 4 C 3 1.343400( 3) 2 119.462( 43) 1 0.383( 82) 0 5 5 C 4 1.364186( 4) 3 121.655( 44) 2 -0.522( 83) 0 6 6 C 1 1.408687( 5) 2 120.874( 45) 3 0.756( 84) 0 7 7 C 6 1.490265( 6) 1 120.705( 46) 2 183.362( 85) 0 8 8 Si 7 1.958522( 7) 6 109.209( 47) 1 451.992( 86) 0 9 9 C 8 1.885645( 8) 7 108.775( 48) 6 327.141( 87) 0 10 10 C 8 1.878585( 9) 7 108.120( 49) 6 209.589( 88) 0 11 11 C 8 1.880044( 10) 7 111.785( 50) 6 86.880( 89) 0 12 12 Si 7 1.941099( 11) 6 115.238( 51) 1 225.000( 90) 0 13 13 C 12 1.879035( 12) 7 108.933( 52) 6 179.850( 91) 0 14 14 C 12 1.883747( 13) 7 105.894( 53) 6 61.767( 92) 0 15 15 C 12 1.887393( 14) 7 114.886( 54) 6 302.538( 93) 0 16 16 C 3 1.494231( 15) 2 119.422( 55) 1 179.683( 94) 0 17 17 H 1 1.068979( 16) 2 118.981( 56) 3 180.080( 95) 0 18 18 H 2 1.069492( 17) 1 122.064( 57) 6 180.468( 96) 0 19 19 H 4 1.068827( 18) 3 116.779( 58) 2 179.368( 97) 0 20 20 H 5 1.066144( 19) 4 118.599( 59) 3 179.213( 98) 0 21 21 H 7 1.092390( 20) 6 107.744( 60) 1 341.438( 99) 0 22 22 H 9 1.088479( 21) 8 108.965( 61) 7 186.885(100) 0 23 23 H 9 1.086973( 22) 8 112.830( 62) 7 68.058(101) 0 24 24 H 9 1.087522( 23) 8 112.501( 63) 7 305.371(102) 0 25 25 H 10 1.088614( 24) 8 109.256( 64) 7 171.617(103) 0 26 26 H 10 1.088168( 25) 8 111.747( 65) 7 53.317(104) 0 27 27 H 10 1.084361( 26) 8 113.412( 66) 7 291.204(105) 0 28 28 H 11 1.088523( 27) 8 109.087( 67) 7 183.959(106) 0 29 29 H 11 1.086224( 28) 8 112.903( 68) 7 65.055(107) 0 30 30 H 11 1.087683( 29) 8 112.475( 69) 7 302.418(108) 0 31 31 H 13 1.088531( 30) 12 108.888( 70) 7 191.188(109) 0 32 32 H 13 1.086542( 31) 12 112.958( 71) 7 72.429(110) 0 33 33 H 13 1.087042( 32) 12 112.531( 72) 7 309.816(111) 0 34 34 H 14 1.088045( 33) 12 110.753( 73) 7 179.879(112) 0 35 35 H 14 1.087928( 34) 12 111.663( 74) 7 60.339(113) 0 36 36 H 14 1.088494( 35) 12 111.897( 75) 7 299.449(114) 0 37 37 H 15 1.086960( 36) 12 112.611( 76) 7 77.164(115) 0 38 38 H 15 1.085294( 37) 12 114.430( 77) 7 -47.570(116) 0 39 39 H 15 1.089057( 38) 12 107.578( 78) 7 194.038(117) 0 40 40 H 16 1.079483( 39) 3 109.128( 79) 2 -65.194(118) 0 41 41 H 16 1.077788( 40) 3 108.850( 80) 2 175.084(119) 0 42 42 H 16 1.079185( 41) 3 109.067( 81) 2 55.678(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.358901 3 7 0 1.152226 0.000000 2.061490 4 6 0 2.325303 0.007827 1.406851 5 6 0 2.384631 0.005245 0.043958 6 6 0 1.208962 -0.015942 -0.722881 7 6 0 1.206666 0.059233 -2.211247 8 14 0 1.349836 1.933254 -2.762026 9 6 0 0.469122 3.009168 -1.488288 10 6 0 0.471564 2.126190 -4.411419 11 6 0 3.141296 2.491923 -2.876608 12 14 0 2.392076 -1.191364 -3.104932 13 6 0 2.246322 -0.948425 -4.962486 14 6 0 1.778858 -2.909330 -2.634766 15 6 0 4.207587 -1.059719 -2.606090 16 6 0 1.101343 0.007193 3.554838 17 1 0 -0.935120 0.001300 -0.517943 18 1 0 -0.906333 0.004541 1.926664 19 1 0 3.210750 0.018022 2.005409 20 1 0 3.341783 0.024630 -0.425242 21 1 0 0.206449 -0.211905 -2.556740 22 1 0 0.439923 4.034933 -1.851248 23 1 0 0.975662 3.024546 -0.526680 24 1 0 -0.560669 2.700736 -1.323655 25 1 0 0.409575 3.183362 -4.663657 26 1 0 -0.547601 1.746872 -4.372308 27 1 0 0.979245 1.629196 -5.230624 28 1 0 3.168502 3.553443 -3.116017 29 1 0 3.696264 1.975345 -3.654451 30 1 0 3.677222 2.365028 -1.938665 31 1 0 2.751046 -1.770926 -5.466119 32 1 0 2.712659 -0.029749 -5.307650 33 1 0 1.213982 -0.949490 -5.302976 34 1 0 2.392412 -3.678300 -3.099608 35 1 0 0.753557 -3.072675 -2.959826 36 1 0 1.816396 -3.073546 -1.559385 37 1 0 4.409957 -1.516733 -1.640862 38 1 0 4.599116 -0.047528 -2.599867 39 1 0 4.790930 -1.616949 -3.337699 40 1 0 0.664327 0.935829 3.889407 41 1 0 2.104870 -0.081295 3.937891 42 1 0 0.512144 -0.831920 3.891549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358901 0.000000 3 N 2.361645 1.349539 0.000000 4 C 2.717779 2.325810 1.343400 0.000000 5 C 2.385042 2.723154 2.364167 1.364186 0.000000 6 C 1.408687 2.407418 2.784994 2.404691 1.403812 7 C 2.519755 3.769019 4.273494 3.787429 2.544890 8 Si 3.631572 4.747797 5.200272 4.694501 3.558310 9 C 3.389715 4.169131 4.703472 4.564568 3.878209 10 C 4.919723 6.167629 6.847082 6.463442 5.292317 11 C 4.934804 5.832406 5.878000 5.018426 3.909708 12 Si 4.096582 5.202614 5.445044 4.668909 3.368597 13 C 5.529172 6.775353 7.171667 6.441205 5.098343 14 C 4.309354 5.251468 5.559828 5.014287 4.004657 15 C 5.061472 5.877751 5.678428 4.559205 3.388226 16 C 3.721542 2.456653 1.494231 2.472230 3.738062 17 H 1.068979 2.096901 3.318206 3.786190 3.366972 18 H 2.129200 1.069492 2.062974 3.273176 3.791441 19 H 3.785618 3.275242 2.059367 1.068827 2.128361 20 H 3.368820 3.788309 3.313397 2.095251 1.066144 21 H 2.573800 3.926802 4.718840 4.499764 3.399303 22 H 4.461091 5.174869 5.665472 5.512481 4.859226 23 H 3.221364 3.695296 3.984681 3.828925 3.380385 24 H 3.059475 3.847653 4.656951 4.799610 4.220288 25 H 5.661382 6.824424 7.477495 7.113727 6.013562 26 H 4.740095 6.016493 6.880024 6.684050 5.579844 27 H 5.565306 6.858210 7.473897 6.963964 5.695046 28 H 5.689985 6.533855 6.595370 5.808504 4.815559 29 H 5.560518 6.534375 6.560953 5.600664 4.390889 30 H 4.782650 5.476246 5.288687 4.310054 3.342179 31 H 6.370470 7.568708 7.896664 7.112169 5.800862 32 H 5.960750 7.197382 7.532600 6.725770 5.361766 33 H 5.522394 6.837828 7.425679 6.868280 5.556226 34 H 5.372252 6.255544 6.457932 5.822389 4.842579 35 H 4.332407 5.353559 5.900330 5.570256 4.599643 36 H 3.895852 4.611114 4.795680 4.307250 3.517465 37 H 4.943746 5.544978 5.159525 3.994824 3.042529 38 H 5.283316 6.068440 5.797547 4.607285 3.449135 39 H 6.058694 6.901130 6.708647 5.588379 4.456164 40 H 4.055193 2.778591 2.110711 3.127796 4.314268 41 H 4.465878 3.329906 2.105948 2.542183 3.904928 42 H 4.012299 2.714533 2.109719 3.188486 4.360162 6 7 8 9 10 6 C 0.000000 7 C 1.490265 0.000000 8 Si 2.824416 1.958522 0.000000 9 C 3.206946 3.125500 1.885645 0.000000 10 C 4.328718 3.106999 1.878585 3.053580 0.000000 11 C 3.829079 3.178597 1.880044 3.055402 3.101109 12 Si 2.907842 1.941099 3.311659 4.894462 4.049869 13 C 4.463171 3.108952 3.734941 5.557970 3.592589 14 C 3.514510 3.052727 4.863217 6.169152 5.497452 15 C 3.691572 3.226993 4.141128 5.637503 5.231357 16 C 4.279134 5.767281 6.608648 5.902938 8.267286 17 H 2.153923 2.730912 3.740238 3.458430 4.653286 18 H 3.390424 4.646510 5.549238 4.752005 6.824316 19 H 3.384061 4.668858 5.464389 5.354381 7.288566 20 H 2.153871 2.783835 3.615420 4.276647 5.342688 21 H 2.099160 1.092390 2.439504 3.403806 2.996132 22 H 4.274836 4.064933 2.464653 1.088479 3.193553 23 H 3.055732 3.418217 2.515492 1.086973 4.019000 24 H 3.297403 3.299822 2.511568 1.087522 3.306039 25 H 5.138511 4.050908 2.462329 3.180701 1.088614 26 H 4.417165 3.255113 2.495599 3.308275 1.088168 27 H 4.804061 3.410740 2.514710 4.021147 1.084361 28 H 4.723072 4.108152 2.461273 3.198810 3.314905 29 H 4.329665 3.457227 2.510760 4.021877 3.315787 30 H 3.638607 3.390374 2.506207 3.302977 4.055589 31 H 5.287372 4.040890 4.795462 6.624168 4.636371 32 H 4.825080 3.444364 3.491542 5.371777 3.236326 33 H 4.674271 3.252132 3.845138 5.547758 3.287227 34 H 4.523522 4.020489 5.717557 7.142662 6.253208 35 H 3.815093 3.251850 5.045195 6.263796 5.405075 36 H 3.227639 3.257453 5.170306 6.230538 6.081112 37 H 3.652592 3.615257 4.745920 6.003102 6.038031 38 H 3.875205 3.416305 3.808885 5.256980 5.004343 39 H 4.714976 4.114053 4.977597 6.595400 5.815573 40 H 4.740854 6.187126 6.760647 5.766840 8.387957 41 H 4.746547 6.215980 7.036858 6.455234 8.789292 42 H 4.737546 6.206499 7.253826 6.610481 8.814269 11 12 13 14 15 11 C 0.000000 12 Si 3.765643 0.000000 13 C 4.121634 1.879035 0.000000 14 C 5.575685 1.883747 3.079278 0.000000 15 C 3.718107 1.887393 3.067825 3.052968 0.000000 16 C 7.190186 6.888764 8.646906 6.875778 6.981697 17 H 5.327633 4.380091 5.547749 4.507592 5.650979 18 H 6.755870 6.134057 7.635952 6.042146 6.915973 19 H 5.473490 5.314925 7.100401 5.670178 4.839538 20 H 3.483809 3.092140 4.767962 3.991598 2.584866 21 H 4.003289 2.456995 3.239006 3.123245 4.090273 22 H 3.275615 5.718112 6.146278 7.115436 6.381266 23 H 3.239725 5.140770 6.088962 6.348231 5.608075 24 H 4.019926 5.200010 5.868276 6.218138 6.206604 25 H 3.336755 5.049572 4.531513 6.565992 6.054934 26 H 4.049713 4.345247 3.926696 5.487411 5.797266 27 H 3.310613 3.803974 2.884703 5.289243 4.953851 28 H 1.088523 4.807927 4.952442 6.627983 4.756152 29 H 1.086224 3.468562 3.515924 5.345676 3.251480 30 H 1.087683 3.957235 4.708497 5.648646 3.529254 31 H 5.002974 2.457632 1.088531 3.202761 3.287414 32 H 3.528814 2.510794 1.086542 4.038351 3.254853 33 H 4.630888 2.505555 1.087042 3.358483 4.030759 34 H 6.219502 2.486941 3.308153 1.088045 3.224188 35 H 6.055821 2.499026 3.278937 1.087928 4.013408 36 H 5.870680 2.502545 4.035105 1.088494 3.296800 37 H 4.382452 2.514202 4.004683 3.138449 1.086960 38 H 2.941196 2.536627 3.453871 4.018083 1.085294 39 H 4.451599 2.447407 3.092231 3.352156 1.089057 40 H 7.371279 7.512047 9.187444 7.654558 7.663445 41 H 7.357514 7.135552 8.943637 7.162673 6.942796 42 H 7.985507 7.253558 9.023020 6.965127 7.478470 16 17 18 19 20 16 C 0.000000 17 H 4.553543 0.000000 18 H 2.584902 2.444778 0.000000 19 H 2.617336 4.853434 4.117858 0.000000 20 H 4.567374 4.277971 4.855754 2.434188 0.000000 21 H 6.180632 2.346344 4.624504 5.467347 3.798625 22 H 6.773915 4.465270 5.685866 6.219876 5.151389 23 H 5.077303 3.576477 4.322179 4.521756 3.822083 24 H 5.815251 2.841890 4.237160 5.701160 4.816412 25 H 8.838001 5.396358 7.434302 7.895721 6.044800 26 H 8.281614 4.248920 6.545337 7.601933 5.802823 27 H 8.934772 5.340806 7.577709 7.741813 5.589984 28 H 7.832582 6.017261 7.391049 6.223342 4.441038 29 H 7.910820 5.931632 7.497786 6.008398 3.789292 30 H 6.509464 5.373952 6.443729 4.613215 2.807211 31 H 9.341354 6.419739 8.436939 7.696453 5.383627 32 H 9.007851 6.020676 8.089101 7.330157 4.923074 33 H 8.910038 5.330964 7.594313 7.637777 5.410059 34 H 7.715657 5.592577 7.050421 6.355601 4.665322 35 H 7.214387 4.273611 6.008517 6.343797 4.766165 36 H 6.013113 4.255599 5.388915 4.920342 3.634801 37 H 6.345437 5.668794 6.580612 4.133867 2.234844 38 H 7.079392 5.913083 7.127562 4.810448 2.512983 39 H 7.984858 6.584634 7.924743 5.806798 3.643792 40 H 1.079483 4.780827 2.680789 3.297891 5.158996 41 H 1.077788 5.394703 3.622119 2.228749 4.536309 42 H 1.079185 4.715130 2.563692 3.400354 5.232133 21 22 23 24 25 21 H 0.000000 22 H 4.311364 0.000000 23 H 3.897108 1.749965 0.000000 24 H 3.254604 1.749177 1.760777 0.000000 25 H 4.001025 2.938663 4.178548 3.511398 0.000000 26 H 2.775191 3.544879 4.329161 3.194418 1.750593 27 H 3.337143 4.183135 4.906538 4.334044 1.749688 28 H 4.823317 3.045754 3.434086 4.224498 3.184938 29 H 4.262374 4.254080 4.276149 4.907166 3.644191 30 H 4.366791 3.643670 3.118829 4.295423 4.332756 31 H 4.167734 7.219181 7.109613 6.937090 5.538177 32 H 3.725825 5.799455 5.933258 5.834590 4.005373 33 H 3.016780 6.112124 6.217939 5.684059 4.258669 34 H 4.133889 8.053855 7.318148 7.250296 7.311656 35 H 2.940376 7.200375 6.568534 6.143006 6.493025 36 H 3.431565 7.246401 6.241798 6.248867 7.124925 37 H 4.495652 6.828354 5.801638 6.526468 6.872499 38 H 4.395952 5.875866 5.183161 5.983732 5.678920 39 H 4.858139 7.285916 6.633369 7.165082 6.633056 40 H 6.563517 6.527627 4.895048 5.638398 8.847102 41 H 6.767665 7.295855 5.554615 6.521400 9.355140 42 H 6.485237 7.528027 5.882851 6.389753 9.451168 26 27 28 29 30 26 H 0.000000 27 H 1.755509 0.000000 28 H 4.318725 3.600991 0.000000 29 H 4.310210 3.160116 1.748953 0.000000 30 H 4.914658 4.319436 1.748509 1.759584 0.000000 31 H 4.944936 3.841297 5.834908 4.267332 5.514240 32 H 3.828908 2.400574 4.224963 2.778659 4.244455 33 H 3.352563 2.590358 5.373950 4.175406 5.326553 34 H 6.300470 5.891332 7.273286 5.828514 6.286520 35 H 5.188077 5.226380 7.054204 5.884261 6.257731 36 H 6.061142 6.024500 6.940337 5.780528 5.760609 37 H 6.533704 5.878184 5.424387 4.093715 3.961521 38 H 5.731501 4.778677 3.908971 2.453427 2.665989 39 H 6.394187 5.352530 5.423502 3.768713 4.365064 40 H 8.389427 9.151771 7.886619 8.196525 6.714654 41 H 8.912754 9.394386 8.006263 8.025332 6.556729 42 H 8.721500 9.459880 8.682951 8.658030 7.364075 31 32 33 34 35 31 H 0.000000 32 H 1.748794 0.000000 33 H 1.750411 1.758402 0.000000 34 H 3.060567 4.276672 3.699991 0.000000 35 H 3.459193 4.313902 3.195349 1.752759 0.000000 36 H 4.222909 4.910954 4.346146 1.752086 1.758085 37 H 4.177224 4.305494 4.893578 3.297090 4.186871 38 H 3.821108 3.300170 4.424869 4.278059 4.906058 39 H 2.952120 3.274007 4.135502 3.171553 4.308400 40 H 9.960260 9.471740 9.399811 8.551186 7.936502 41 H 9.576419 9.265640 9.324219 7.908698 7.638907 42 H 9.667491 9.492682 9.222022 7.779047 7.212532 36 37 38 39 40 36 H 0.000000 37 H 3.026032 0.000000 38 H 4.240627 1.764662 0.000000 39 H 3.759246 1.741965 1.744785 0.000000 40 H 6.862338 7.115383 7.652465 8.704975 0.000000 41 H 6.265527 6.204546 6.997476 7.906160 1.764101 42 H 6.036444 6.802168 7.710842 8.437199 1.774289 41 42 41 H 0.000000 42 H 1.761353 0.000000 Interatomic angles: C1-C2-N3=121.3734 C2-N3-C4=119.4622 N3-C4-C5=121.655 C2-C1-C6=120.8745 C1-C6-C7=120.7046 C6-C7-Si8=109.2093 C7-Si8-C9=108.7753 C7-Si8-C10=108.12 C9-Si8-C10=108.4284 C7-Si8-C11=111.7855 C9-Si8-C11=108.4617 C10-Si8-C11=111.1899 C6-C7-Si12=115.2377 Si8-C7-Si12=116.2544 C7-Si12-C13=108.9335 C7-Si12-C14=105.8942 C13-Si12-C14=109.8402 C7-Si12-C15=114.8856 C13-Si12-C15=109.0794 C14-Si12-C15=108.1061 C2-N3-C16=119.4216 C4-N3-C16=121.1125 C2-C1-H17=118.9811 C6-C1-H17=120.141 C1-C2-H18=122.0643 N3-C2-H18=116.5617 N3-C4-H19=116.7795 C5-C4-H19=121.5654 C4-C5-H20=118.5994 C6-C7-H21=107.7437 Si8-C7-H21=102.4441 Si12-C7-H21=104.6928 Si8-C9-H22=108.9649 Si8-C9-H23=112.8302 H22-C9-H23=107.1075 Si8-C9-H24=112.5013 H22-C9-H24=106.9985 H23-C9-H24=108.1412 Si8-C10-H25=109.2564 Si8-C10-H26=111.7473 H25-C10-H26=107.0683 Si8-C10-H27=113.4124 H25-C10-H27=107.2597 H26-C10-H27=107.8113 Si8-C11-H28=109.0872 Si8-C11-H29=112.9025 H28-C11-H29=107.068 Si8-C11-H30=112.4752 H28-C11-H30=106.9249 H29-C11-H30=108.0768 Si12-C13-H31=108.8883 Si12-C13-H32=112.9584 H31-C13-H32=107.0307 Si12-C13-H33=112.531 H31-C13-H33=107.1384 H32-C13-H33=107.9942 Si12-C14-H34=110.7533 Si12-C14-H35=111.663 H34-C14-H35=107.3183 Si12-C14-H36=111.8974 H34-C14-H36=107.2181 H35-C14-H36=107.7605 Si12-C15-H37=112.6105 Si12-C15-H38=114.4303 H37-C15-H38=108.6552 Si12-C15-H39=107.5777 H37-C15-H39=106.3612 H38-C15-H39=106.7272 N3-C16-H40=109.1279 N3-C16-H41=108.8502 H40-C16-H41=109.7197 N3-C16-H42=109.0668 H40-C16-H42=110.5583 H41-C16-H42=109.4888 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.759122 0.285947 -1.352716 2 6 0 -3.096721 0.229895 -1.119694 3 7 0 -3.586788 -0.207108 0.059339 4 6 0 -2.737077 -0.588199 1.027577 5 6 0 -1.385232 -0.555404 0.847457 6 6 0 -0.836506 -0.127244 -0.371669 7 6 0 0.629842 0.005197 -0.602255 8 14 0 1.239808 1.728098 0.101567 9 6 0 -0.143426 2.992651 -0.106341 10 6 0 2.714152 2.287401 -0.919498 11 6 0 1.678648 1.620397 1.926502 12 14 0 1.688281 -1.546136 -0.111400 13 6 0 3.496772 -1.190925 -0.477403 14 6 0 1.079023 -2.953458 -1.205360 15 6 0 1.517772 -2.086620 1.688894 16 6 0 -5.065460 -0.243967 0.271229 17 1 0 -1.412808 0.639668 -2.300168 18 1 0 -3.813984 0.531667 -1.853370 19 1 0 -3.171167 -0.916915 1.947307 20 1 0 -0.755553 -0.856883 1.653234 21 1 0 0.788806 0.120320 -1.676868 22 1 0 0.232154 3.976325 0.169540 23 1 0 -1.001022 2.787980 0.529385 24 1 0 -0.492615 3.062362 -1.133916 25 1 0 2.975729 3.307464 -0.643581 26 1 0 2.488756 2.292298 -1.984055 27 1 0 3.597956 1.677077 -0.770386 28 1 0 1.943296 2.612407 2.288110 29 1 0 2.529561 0.973324 2.119181 30 1 0 0.846238 1.273371 2.534549 31 1 0 4.062002 -2.117338 -0.392702 32 1 0 3.939052 -0.483515 0.218680 33 1 0 3.651357 -0.812306 -1.484583 34 1 0 1.626325 -3.869996 -0.994979 35 1 0 1.215948 -2.729585 -2.261162 36 1 0 0.023316 -3.164534 -1.044893 37 1 0 0.592633 -2.625080 1.877732 38 1 0 1.603226 -1.279843 2.409776 39 1 0 2.327210 -2.783630 1.901107 40 1 0 -5.450013 0.764603 0.257502 41 1 0 -5.269026 -0.697806 1.227376 42 1 0 -5.519092 -0.833186 -0.510871 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5626213 0.3052244 0.2438353 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1427.7660349077 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.67753187 A.U. after 11 cycles Convg = 0.6094D-08 -V/T = 2.0050 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000282254 -0.006064235 -0.000394984 2 6 0.000023373 0.000119328 -0.000021176 3 7 -0.000121334 -0.000102959 0.000027956 4 6 0.000026138 -0.000005386 -0.000028813 5 6 -0.000027396 0.000123168 -0.000015727 6 6 -0.001323322 0.006974279 0.000577171 7 6 0.004944392 0.002292950 -0.000131971 8 14 -0.000208603 0.000081713 0.000109838 9 6 0.000014391 0.000106204 -0.000029155 10 6 0.000028239 -0.000026326 -0.000016291 11 6 -0.000028760 -0.000164483 -0.000040854 12 14 -0.003748407 -0.003246861 0.000386683 13 6 0.000234800 -0.000024255 0.000009027 14 6 -0.000035615 -0.000069932 -0.000060497 15 6 -0.000091954 0.000481891 -0.000138609 16 6 0.000091792 0.000025750 0.000001554 17 1 0.000031778 0.000040846 0.000066816 18 1 0.000006016 -0.000017707 -0.000022625 19 1 0.000008673 0.000019703 0.000014450 20 1 0.000032575 0.000062318 0.000003310 21 1 0.000355100 -0.000456471 -0.000197349 22 1 0.000039798 0.000016838 0.000046164 23 1 -0.000010089 -0.000107790 0.000017339 24 1 -0.000066580 0.000086678 -0.000069120 25 1 0.000024918 0.000009254 -0.000005754 26 1 -0.000005992 0.000021401 0.000025932 27 1 -0.000043347 -0.000013105 0.000007952 28 1 0.000028445 -0.000011131 -0.000035828 29 1 0.000069656 -0.000112341 -0.000011083 30 1 0.000026601 -0.000096193 0.000085532 31 1 0.000003036 0.000019986 -0.000029994 32 1 0.000028962 0.000044935 -0.000022658 33 1 -0.000018338 -0.000011975 0.000078974 34 1 -0.000012095 -0.000013415 -0.000038475 35 1 -0.000005787 0.000013830 0.000045141 36 1 -0.000010983 -0.000039094 -0.000050368 37 1 -0.000068150 -0.000132528 -0.000139557 38 1 0.000031303 0.000207498 0.000006095 39 1 0.000080064 -0.000031307 -0.000019730 40 1 -0.000035248 -0.000014637 0.000029545 41 1 -0.000002600 0.000014431 -0.000021538 42 1 0.000016804 -0.000000873 0.000002676 ------------------------------------------------------------------- Cartesian Forces: Max 0.006974279 RMS 0.001066357 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000030( 1) 3 N 2 -0.000002( 2) 1 -0.000161( 42) 4 C 3 0.000049( 3) 2 0.000050( 43) 1 0.000963( 82) 0 5 C 4 0.000012( 4) 3 0.000051( 44) 2 0.000401( 83) 0 6 C 1 -0.000051( 5) 2 -0.000265( 45) 3 0.000925( 84) 0 7 C 6 0.000157( 6) 1 0.000191( 46) 2 0.000439( 85) 0 8 Si 7 -0.000234( 7) 6 0.000137( 47) 1 0.001825( 86) 0 9 C 8 0.000045( 8) 7 0.000297( 48) 6 -0.000169( 87) 0 10 C 8 -0.000013( 9) 7 -0.000023( 49) 6 0.000132( 88) 0 11 C 8 -0.000023( 10) 7 -0.001573( 50) 6 0.000290( 89) 0 12 Si 7 -0.000414( 11) 6 0.000539( 51) 1 0.013500( 90) 0 13 C 12 -0.000051( 12) 7 0.000334( 52) 6 0.000571( 91) 0 14 C 12 0.000094( 13) 7 0.000222( 53) 6 0.000449( 92) 0 15 C 12 -0.000087( 14) 7 -0.000856( 54) 6 -0.001495( 93) 0 16 C 3 0.000010( 15) 2 0.000255( 55) 1 0.000049( 94) 0 17 H 1 -0.000060( 16) 2 -0.000087( 56) 3 0.000072( 95) 0 18 H 2 -0.000017( 17) 1 -0.000032( 57) 6 0.000030( 96) 0 19 H 4 0.000015( 18) 3 -0.000014( 58) 2 -0.000035( 97) 0 20 H 5 0.000029( 19) 4 -0.000036( 59) 3 -0.000109( 98) 0 21 H 7 -0.000149( 20) 6 0.000475( 60) 1 -0.001074( 99) 0 22 H 9 -0.000001( 21) 8 0.000049( 61) 7 -0.000114( 100) 0 23 H 9 0.000009( 22) 8 -0.000108( 62) 7 -0.000181( 101) 0 24 H 9 0.000028( 23) 8 0.000051( 63) 7 -0.000235( 102) 0 25 H 10 0.000009( 24) 8 -0.000019( 64) 7 0.000047( 103) 0 26 H 10 -0.000001( 25) 8 -0.000039( 65) 7 0.000054( 104) 0 27 H 10 -0.000020( 26) 8 0.000045( 66) 7 0.000066( 105) 0 28 H 11 -0.000002( 27) 8 0.000058( 67) 7 -0.000073( 106) 0 29 H 11 0.000097( 28) 8 -0.000009( 68) 7 -0.000171( 107) 0 30 H 11 0.000098( 29) 8 -0.000102( 69) 7 0.000137( 108) 0 31 H 13 0.000000( 30) 12 0.000069( 70) 7 -0.000025( 109) 0 32 H 13 0.000058( 31) 12 0.000008( 71) 7 0.000011( 110) 0 33 H 13 -0.000007( 32) 12 -0.000168( 72) 7 -0.000001( 111) 0 34 H 14 0.000019( 33) 12 0.000000( 73) 7 -0.000073( 112) 0 35 H 14 -0.000010( 34) 12 0.000009( 74) 7 -0.000088( 113) 0 36 H 14 -0.000044( 35) 12 0.000096( 75) 7 -0.000015( 114) 0 37 H 15 -0.000081( 36) 12 -0.000179( 76) 7 0.000315( 115) 0 38 H 15 0.000205( 37) 12 -0.000087( 77) 7 0.000033( 116) 0 39 H 15 0.000072( 38) 12 0.000103( 78) 7 -0.000015( 117) 0 40 H 16 0.000011( 39) 3 0.000059( 79) 2 0.000072( 118) 0 41 H 16 -0.000011( 40) 3 -0.000038( 80) 2 0.000027( 119) 0 42 H 16 -0.000008( 41) 3 0.000010( 81) 2 0.000028( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.013499982 RMS 0.001280607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 11 out of a maximum of 130 on scan point 11 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 3 4 5 6 7 8 9 10 11 Trust test= 9.75D-01 RLast= 1.05D-01 DXMaxT set to 1.41D-01 Eigenvalues --- 0.00144 0.00331 0.00428 0.00681 0.00728 Eigenvalues --- 0.00911 0.01438 0.02119 0.03594 0.04100 Eigenvalues --- 0.05140 0.06860 0.07669 0.07742 0.07847 Eigenvalues --- 0.07996 0.08070 0.08197 0.08273 0.08377 Eigenvalues --- 0.08508 0.08892 0.09210 0.09327 0.09682 Eigenvalues --- 0.09929 0.10712 0.13098 0.13210 0.16033 Eigenvalues --- 0.16957 0.17709 0.17817 0.18319 0.18685 Eigenvalues --- 0.18738 0.19367 0.19635 0.19899 0.20100 Eigenvalues --- 0.20561 0.21040 0.21364 0.21810 0.22279 Eigenvalues --- 0.23120 0.24360 0.26561 0.28278 0.28465 Eigenvalues --- 0.29919 0.30129 0.30271 0.30695 0.31145 Eigenvalues --- 0.31499 0.31645 0.31737 0.32331 0.32491 Eigenvalues --- 0.32694 0.33112 0.33227 0.33668 0.33804 Eigenvalues --- 0.33896 0.34108 0.34235 0.34855 0.35099 Eigenvalues --- 0.35139 0.36041 0.36169 0.36404 0.37624 Eigenvalues --- 0.38114 0.38337 0.38367 0.38405 0.38416 Eigenvalues --- 0.38455 0.38502 0.38528 0.38584 0.38611 Eigenvalues --- 0.38661 0.38758 0.38982 0.39200 0.39289 Eigenvalues --- 0.39471 0.39557 0.39875 0.40265 0.40639 Eigenvalues --- 0.40812 0.41166 0.41249 0.41316 0.41614 Eigenvalues --- 0.42661 0.43787 0.44857 0.46592 0.47271 Eigenvalues --- 0.49210 0.50068 0.51843 0.54265 0.56261 Eigenvalues --- 0.58919 0.61758 0.67964 0.76390 0.83989 Eigenvalues --- 0.99005 2.12095 3.47237 24.156161000.00000 RFO step: Lambda=-3.22441003D-05. Quartic linear search produced a step of 0.08619. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.56795 -0.00003 -0.00003 0.00015 0.00012 2.56807 r2 2.55026 0.00000 -0.00002 -0.00006 -0.00008 2.55018 r3 2.53866 0.00005 -0.00001 0.00014 0.00012 2.53878 r4 2.57794 0.00001 -0.00005 -0.00001 -0.00006 2.57787 r5 2.66203 -0.00005 0.00008 -0.00021 -0.00014 2.66190 r6 2.81619 0.00016 -0.00021 0.00070 0.00048 2.81668 r7 3.70107 -0.00023 0.00025 -0.00078 -0.00053 3.70054 r8 3.56335 0.00005 0.00003 -0.00011 -0.00008 3.56328 r9 3.55001 -0.00001 0.00000 -0.00016 -0.00016 3.54985 r10 3.55277 -0.00002 0.00015 -0.00008 0.00007 3.55284 r11 3.66815 -0.00041 -0.00011 -0.00109 -0.00120 3.66694 r12 3.55086 -0.00005 0.00005 0.00008 0.00013 3.55099 r13 3.55977 0.00009 -0.00001 0.00014 0.00013 3.55990 r14 3.56666 -0.00009 -0.00013 0.00027 0.00014 3.56680 r15 2.82369 0.00001 -0.00002 0.00005 0.00003 2.82371 r16 2.02008 -0.00006 -0.00009 -0.00003 -0.00012 2.01996 r17 2.02105 -0.00002 0.00000 -0.00001 -0.00002 2.02103 r18 2.01979 0.00002 0.00000 0.00003 0.00003 2.01982 r19 2.01472 0.00003 -0.00005 0.00014 0.00010 2.01482 r20 2.06432 -0.00015 -0.00018 -0.00031 -0.00049 2.06382 r21 2.05693 0.00000 0.00000 -0.00004 -0.00004 2.05689 r22 2.05408 0.00001 -0.00003 0.00009 0.00006 2.05415 r23 2.05512 0.00003 0.00002 0.00010 0.00012 2.05524 r24 2.05718 0.00001 -0.00001 0.00004 0.00003 2.05721 r25 2.05634 0.00000 0.00001 0.00003 0.00004 2.05637 r26 2.04915 -0.00002 0.00000 -0.00005 -0.00004 2.04910 r27 2.05701 0.00000 -0.00002 -0.00003 -0.00005 2.05696 r28 2.05267 0.00010 0.00000 0.00002 0.00002 2.05269 r29 2.05542 0.00010 -0.00003 0.00020 0.00016 2.05559 r30 2.05703 0.00000 0.00001 -0.00003 -0.00002 2.05700 r31 2.05327 0.00006 -0.00006 0.00019 0.00013 2.05339 r32 2.05421 -0.00001 0.00003 0.00001 0.00003 2.05425 r33 2.05611 0.00002 0.00001 0.00002 0.00004 2.05614 r34 2.05589 -0.00001 0.00000 0.00003 0.00003 2.05591 r35 2.05696 -0.00004 -0.00003 -0.00014 -0.00017 2.05678 r36 2.05406 -0.00008 -0.00005 0.00003 -0.00002 2.05403 r37 2.05091 0.00020 0.00018 -0.00022 -0.00003 2.05087 r38 2.05802 0.00007 -0.00009 0.00024 0.00015 2.05817 r39 2.03993 0.00001 0.00001 0.00012 0.00013 2.04006 r40 2.03672 -0.00001 0.00001 -0.00003 -0.00002 2.03670 r41 2.03936 -0.00001 -0.00001 -0.00012 -0.00012 2.03924 a1 2.11837 -0.00016 0.00004 0.00002 0.00006 2.11842 a2 2.08501 0.00005 -0.00008 0.00004 -0.00004 2.08497 a3 2.12328 0.00005 0.00005 -0.00003 0.00002 2.12330 a4 2.10966 -0.00026 0.00012 -0.00025 -0.00013 2.10953 a5 2.10669 0.00019 0.00001 0.00005 0.00006 2.10675 a6 1.90606 0.00014 0.00057 -0.00067 -0.00010 1.90596 a7 1.89849 0.00030 0.00057 0.00058 0.00115 1.89963 a8 1.88705 -0.00002 -0.00001 0.00053 0.00051 1.88756 a9 1.95102 -0.00157 -0.00067 -0.00260 -0.00327 1.94776 a10 2.01128 0.00054 0.00076 -0.00139 -0.00063 2.01065 a11 1.90125 0.00033 0.00008 0.00004 0.00013 1.90138 a12 1.84820 0.00022 0.00072 0.00130 0.00202 1.85022 a13 2.00513 -0.00086 -0.00067 -0.00036 -0.00103 2.00411 a14 2.08430 0.00025 0.00006 0.00035 0.00042 2.08472 a15 2.07661 -0.00009 -0.00013 -0.00014 -0.00027 2.07634 a16 2.13042 -0.00003 -0.00005 -0.00007 -0.00012 2.13031 a17 2.03819 -0.00001 0.00000 -0.00007 -0.00007 2.03811 a18 2.06995 -0.00004 -0.00017 0.00000 -0.00017 2.06978 a19 1.88048 0.00047 0.00052 0.00104 0.00156 1.88205 a20 1.90180 0.00005 0.00002 0.00068 0.00070 1.90250 a21 1.96926 -0.00011 0.00026 -0.00087 -0.00061 1.96865 a22 1.96352 0.00005 -0.00019 -0.00007 -0.00027 1.96325 a23 1.90688 -0.00002 0.00012 0.00017 0.00029 1.90717 a24 1.95036 -0.00004 -0.00013 -0.00062 -0.00075 1.94961 a25 1.97942 0.00004 0.00004 0.00027 0.00031 1.97973 a26 1.90393 0.00006 0.00012 0.00092 0.00105 1.90498 a27 1.97052 -0.00001 -0.00006 -0.00015 -0.00021 1.97031 a28 1.96306 -0.00010 0.00010 -0.00077 -0.00067 1.96239 a29 1.90046 0.00007 -0.00015 0.00061 0.00046 1.90092 a30 1.97150 0.00001 0.00020 -0.00017 0.00003 1.97152 a31 1.96404 -0.00017 0.00004 -0.00059 -0.00055 1.96348 a32 1.93301 0.00000 -0.00009 -0.00068 -0.00077 1.93224 a33 1.94889 0.00001 -0.00007 -0.00062 -0.00069 1.94819 a34 1.95298 0.00010 0.00022 0.00140 0.00162 1.95460 a35 1.96542 -0.00018 0.00091 -0.00392 -0.00301 1.96241 a36 1.99718 -0.00009 -0.00064 0.00319 0.00255 1.99974 a37 1.87758 0.00010 -0.00035 0.00099 0.00064 1.87823 a38 1.90464 0.00006 0.00004 0.00043 0.00047 1.90512 a39 1.89979 -0.00004 0.00001 -0.00017 -0.00016 1.89963 a40 1.90357 0.00001 -0.00003 -0.00025 -0.00028 1.90330 d1 0.00669 0.00096 0.00019 0.00025 0.00044 0.00713 d2 -0.00911 0.00040 -0.00033 0.00024 -0.00009 -0.00920 d3 0.01319 0.00092 0.00026 -0.00027 -0.00002 0.01317 d4 3.20027 0.00044 -0.00037 0.00155 0.00118 3.20144 d6 5.70968 -0.00017 0.00157 0.00081 0.00238 5.71206 d7 3.65801 0.00013 0.00137 0.00009 0.00146 3.65947 d8 1.51635 0.00029 0.00155 0.00116 0.00271 1.51906 d10 3.13898 0.00057 -0.00029 0.00105 0.00075 3.13973 d11 1.07804 0.00045 -0.00045 0.00140 0.00095 1.07899 d12 5.28029 -0.00149 -0.00046 -0.00409 -0.00455 5.27575 d13 3.13607 0.00005 -0.00016 -0.00225 -0.00241 3.13366 d14 3.14298 0.00007 0.00016 0.00034 0.00050 3.14348 d15 3.14977 0.00003 0.00017 -0.00009 0.00008 3.14985 d16 3.13056 -0.00004 -0.00026 0.00015 -0.00010 3.13045 d17 3.12786 -0.00011 -0.00007 0.00035 0.00027 3.12813 d18 5.95923 -0.00107 -0.00261 -0.00100 -0.00361 5.95562 d19 3.26175 -0.00011 -0.00064 -0.00708 -0.00772 3.25403 d20 1.18784 -0.00018 -0.00075 -0.00729 -0.00804 1.17980 d21 5.32973 -0.00023 -0.00076 -0.00663 -0.00739 5.32234 d22 2.99528 0.00005 0.00031 0.00689 0.00720 3.00248 d23 0.93056 0.00005 0.00033 0.00716 0.00749 0.93805 d24 5.08247 0.00007 0.00048 0.00732 0.00780 5.09027 d25 3.21070 -0.00007 0.00074 -0.00350 -0.00276 3.20793 d26 1.13542 -0.00017 0.00069 -0.00419 -0.00350 1.13193 d27 5.27819 0.00014 0.00086 -0.00301 -0.00215 5.27605 d28 3.33685 -0.00003 0.00009 0.00059 0.00069 3.33754 d29 1.26412 0.00001 0.00013 0.00012 0.00025 1.26437 d30 5.40731 0.00000 -0.00001 0.00059 0.00058 5.40789 d31 3.13949 -0.00007 0.00023 -0.00559 -0.00536 3.13413 d32 1.05311 -0.00009 0.00039 -0.00466 -0.00428 1.04883 d33 5.22636 -0.00002 0.00028 -0.00486 -0.00458 5.22178 d34 1.34677 0.00031 -0.00353 0.01469 0.01117 1.35793 d35 -0.83025 0.00003 -0.00397 0.01518 0.01122 -0.81903 d36 3.38660 -0.00001 -0.00315 0.01154 0.00839 3.39499 d37 -1.13786 0.00007 -0.00239 -0.03313 -0.03551 -1.17337 d38 3.05579 0.00003 -0.00246 -0.03424 -0.03671 3.01908 d39 0.97177 0.00003 -0.00239 -0.03304 -0.03543 0.93634 d5 7.88874 0.00183 -0.00145 0.00459 0.00314 7.89188 d9 3.92699 0.01350 0.00000 0.00000 0.00000 3.92699 Item Value Threshold Converged? Maximum Force 0.001825 0.002500 YES RMS Force 0.000350 0.001667 YES Maximum Displacement 0.036709 0.010000 NO RMS Displacement 0.006286 0.006667 YES Predicted change in Energy=-1.644026D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.358966( 1) 3 3 N 2 1.349497( 2) 1 121.377( 42) 4 4 C 3 1.343465( 3) 2 119.460( 43) 1 0.409( 82) 0 5 5 C 4 1.364152( 4) 3 121.656( 44) 2 -0.527( 83) 0 6 6 C 1 1.408615( 5) 2 120.867( 45) 3 0.755( 84) 0 7 7 C 6 1.490521( 6) 1 120.708( 46) 2 183.429( 85) 0 8 8 Si 7 1.958242( 7) 6 109.204( 47) 1 452.171( 86) 0 9 9 C 8 1.885604( 8) 7 108.841( 48) 6 327.277( 87) 0 10 10 C 8 1.878502( 9) 7 108.149( 49) 6 209.672( 88) 0 11 11 C 8 1.880081( 10) 7 111.598( 50) 6 87.036( 89) 0 12 12 Si 7 1.940462( 11) 6 115.202( 51) 1 225.000( 90) 0 13 13 C 12 1.879103( 12) 7 108.941( 52) 6 179.893( 91) 0 14 14 C 12 1.883818( 13) 7 106.010( 53) 6 61.822( 92) 0 15 15 C 12 1.887469( 14) 7 114.827( 54) 6 302.278( 93) 0 16 16 C 3 1.494246( 15) 2 119.445( 55) 1 179.545( 94) 0 17 17 H 1 1.068915( 16) 2 118.966( 56) 3 180.108( 95) 0 18 18 H 2 1.069484( 17) 1 122.058( 57) 6 180.473( 96) 0 19 19 H 4 1.068843( 18) 3 116.775( 58) 2 179.362( 97) 0 20 20 H 5 1.066195( 19) 4 118.590( 59) 3 179.229( 98) 0 21 21 H 7 1.092129( 20) 6 107.833( 60) 1 341.232( 99) 0 22 22 H 9 1.088459( 21) 8 109.005( 61) 7 186.442(100) 0 23 23 H 9 1.087007( 22) 8 112.796( 62) 7 67.597(101) 0 24 24 H 9 1.087586( 23) 8 112.486( 63) 7 304.947(102) 0 25 25 H 10 1.088630( 24) 8 109.273( 64) 7 172.029(103) 0 26 26 H 10 1.088186( 25) 8 111.704( 65) 7 53.746(104) 0 27 27 H 10 1.084339( 26) 8 113.430( 66) 7 291.651(105) 0 28 28 H 11 1.088496( 27) 8 109.147( 67) 7 183.801(106) 0 29 29 H 11 1.086236( 28) 8 112.891( 68) 7 64.855(107) 0 30 30 H 11 1.087770( 29) 8 112.437( 69) 7 302.295(108) 0 31 31 H 13 1.088518( 30) 12 108.915( 70) 7 191.227(109) 0 32 32 H 13 1.086610( 31) 12 112.960( 71) 7 72.443(110) 0 33 33 H 13 1.087060( 32) 12 112.499( 72) 7 309.849(111) 0 34 34 H 14 1.088064( 33) 12 110.709( 73) 7 179.572(112) 0 35 35 H 14 1.087942( 34) 12 111.623( 74) 7 60.094(113) 0 36 36 H 14 1.088403( 35) 12 111.990( 75) 7 299.186(114) 0 37 37 H 15 1.086948( 36) 12 112.438( 76) 7 77.804(115) 0 38 38 H 15 1.085276( 37) 12 114.576( 77) 7 -46.927(116) 0 39 39 H 15 1.089139( 38) 12 107.615( 78) 7 194.519(117) 0 40 40 H 16 1.079553( 39) 3 109.155( 79) 2 -67.229(118) 0 41 41 H 16 1.077776( 40) 3 108.841( 80) 2 172.981(119) 0 42 42 H 16 1.079120( 41) 3 109.051( 81) 2 53.648(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.358966 3 7 0 1.152150 0.000000 2.061599 4 6 0 2.325292 0.008344 1.406949 5 6 0 2.384668 0.006179 0.044091 6 6 0 1.208993 -0.015923 -0.722688 7 6 0 1.207043 0.060763 -2.211233 8 14 0 1.357200 1.934574 -2.759865 9 6 0 0.484599 3.014453 -1.483961 10 6 0 0.477786 2.134064 -4.407773 11 6 0 3.152712 2.479750 -2.876591 12 14 0 2.391862 -1.189666 -3.104556 13 6 0 2.248563 -0.944898 -4.962131 14 6 0 1.779003 -2.909134 -2.639151 15 6 0 4.207950 -1.052772 -2.608951 16 6 0 1.101814 0.010324 3.554961 17 1 0 -0.935204 0.001769 -0.517658 18 1 0 -0.906392 0.004454 1.926619 19 1 0 3.210695 0.018616 2.005597 20 1 0 3.341963 0.025714 -0.424926 21 1 0 0.208519 -0.212744 -2.558924 22 1 0 0.466331 4.042060 -1.842337 23 1 0 0.989355 3.020269 -0.521271 24 1 0 -0.548594 2.715479 -1.322806 25 1 0 0.426453 3.191350 -4.661988 26 1 0 -0.545302 1.765795 -4.365123 27 1 0 0.977914 1.629885 -5.227204 28 1 0 3.188767 3.540678 -3.117331 29 1 0 3.703192 1.957439 -3.653812 30 1 0 3.688043 2.349187 -1.938711 31 1 0 2.752371 -1.767588 -5.466344 32 1 0 2.716436 -0.026432 -5.305987 33 1 0 1.216402 -0.944172 -5.303221 34 1 0 2.390738 -3.676086 -3.109735 35 1 0 0.752726 -3.070061 -2.962376 36 1 0 1.818964 -3.079098 -1.564843 37 1 0 4.411869 -1.517603 -1.647803 38 1 0 4.596717 -0.039622 -2.594371 39 1 0 4.792762 -1.603112 -3.344711 40 1 0 0.699289 0.954583 3.889304 41 1 0 2.101374 -0.115865 3.937787 42 1 0 0.482298 -0.806371 3.892167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358966 0.000000 3 N 2.361702 1.349497 0.000000 4 C 2.717822 2.325802 1.343465 0.000000 5 C 2.385084 2.723155 2.364207 1.364152 0.000000 6 C 1.408615 2.407322 2.784912 2.404593 1.403799 7 C 2.519960 3.769213 4.273617 3.787410 2.544852 8 Si 3.633377 4.748614 5.199148 4.691472 3.554796 9 C 3.394688 4.171810 4.701441 4.558750 3.872328 10 C 4.920465 6.167478 6.845566 6.460879 5.289915 11 C 4.935943 5.833412 5.876830 5.014099 3.903695 12 Si 4.095678 5.201859 5.444387 4.668334 3.368097 13 C 5.529160 6.775333 7.171313 6.440477 5.097581 14 C 4.311964 5.254793 5.563547 5.018071 4.008200 15 C 5.061798 5.878736 5.679813 4.560463 3.388859 16 C 3.721807 2.456928 1.494246 2.472015 3.737905 17 H 1.068915 2.096742 3.318074 3.786158 3.367066 18 H 2.129185 1.069484 2.062967 3.273202 3.791436 19 H 3.785674 3.275216 2.059391 1.068843 2.128375 20 H 3.368967 3.788357 3.313419 2.095158 1.066195 21 H 2.576205 3.929199 4.720692 4.500862 3.399889 22 H 4.466533 5.177263 5.661211 5.503132 4.850460 23 H 3.220648 3.692714 3.977404 3.817651 3.369165 24 H 3.069951 3.855734 4.660531 4.799934 4.220515 25 H 5.665749 6.827771 7.477832 7.111197 6.010583 26 H 4.740220 6.015029 6.877654 6.681748 5.578723 27 H 5.562059 6.854960 7.470845 6.961093 5.692270 28 H 5.694066 6.537727 6.595872 5.804488 4.809766 29 H 5.558376 6.532468 6.557843 5.595434 4.384109 30 H 4.783194 5.476770 5.286957 4.304658 3.334663 31 H 6.370308 7.568670 7.896518 7.111855 5.800548 32 H 5.960974 7.197313 7.531866 6.724411 5.360454 33 H 5.522250 6.837823 7.425372 6.867554 5.555336 34 H 5.375843 6.260872 6.464549 5.829214 4.848271 35 H 4.332152 5.354051 5.901283 5.571404 4.600580 36 H 3.903615 4.619321 4.803807 4.315115 3.525284 37 H 4.948026 5.550528 5.166096 4.001727 3.048599 38 H 5.278460 6.063023 5.791776 4.601330 3.443362 39 H 6.060333 6.903993 6.712095 5.591375 4.457883 40 H 4.065331 2.793357 2.111117 3.114697 4.304141 41 H 4.464903 3.328591 2.105833 2.543758 3.905895 42 H 4.003974 2.701843 2.109482 3.199483 4.368859 6 7 8 9 10 6 C 0.000000 7 C 1.490521 0.000000 8 Si 2.824269 1.958242 0.000000 9 C 3.207407 3.126521 1.885604 0.000000 10 C 4.328621 3.107279 1.878502 3.053492 0.000000 11 C 3.826974 3.174874 1.880081 3.056821 3.101492 12 Si 2.906914 1.940462 3.309111 4.892709 4.050832 13 C 4.462799 3.108626 3.733077 5.557490 3.594853 14 C 3.516875 3.054593 4.863538 6.172425 5.500458 15 C 3.691448 3.225458 4.132044 5.627722 5.225496 16 C 4.279071 5.767375 6.606435 5.898854 8.264673 17 H 2.154050 2.731465 3.744108 3.467831 4.655773 18 H 3.390294 4.646677 5.550887 4.756785 6.824640 19 H 3.384013 4.668839 5.460400 5.346368 7.285275 20 H 2.154056 2.783883 3.610398 4.268331 5.339638 21 H 2.100345 1.092129 2.443527 3.412707 2.999709 22 H 4.274621 4.066382 2.465157 1.088459 3.197193 23 H 3.050782 3.414973 2.515024 1.087007 4.018951 24 H 3.303000 3.304404 2.511374 1.087586 3.302805 25 H 5.139752 4.051678 2.462488 3.183478 1.088630 26 H 4.418077 3.258387 2.494966 3.304684 1.088186 27 H 4.801328 3.407451 2.514847 4.021474 1.084339 28 H 4.722630 4.105856 2.462110 3.202708 3.315604 29 H 4.325121 3.450966 2.510645 4.023043 3.317062 30 H 3.635677 3.386224 2.505798 3.303245 4.055650 31 H 5.287024 4.040625 4.793489 6.623450 4.638663 32 H 4.824844 3.444324 3.489384 5.369912 3.238222 33 H 4.673647 3.251210 3.843912 5.549143 3.289820 34 H 4.526733 4.021502 5.715778 7.144216 6.253170 35 H 3.814727 3.251566 5.045075 6.267290 5.408113 36 H 3.234862 3.263586 5.174767 6.238464 6.087533 37 H 3.656404 3.616573 4.741857 5.999151 6.035654 38 H 3.870457 3.412735 3.797277 5.241174 4.997893 39 H 4.715674 4.112254 4.965920 6.583660 5.806514 40 H 4.740479 6.186540 6.753123 5.758570 8.383420 41 H 4.746194 6.216227 7.043908 6.465926 8.794691 42 H 4.738120 6.207147 7.247604 6.595563 8.805407 11 12 13 14 15 11 C 0.000000 12 Si 3.754394 0.000000 13 C 4.110374 1.879103 0.000000 14 C 5.566285 1.883818 3.078140 0.000000 15 C 3.696466 1.887469 3.064032 3.057250 0.000000 16 C 7.188122 6.888640 8.646868 6.881049 6.983699 17 H 5.330668 4.379604 5.548503 4.510101 5.651335 18 H 6.758272 6.133281 7.636091 6.045378 6.917052 19 H 5.467751 5.314518 7.099528 5.674077 4.841120 20 H 3.474014 3.091967 4.766953 3.994868 2.585156 21 H 4.002338 2.453381 3.236237 3.121438 4.087003 22 H 3.275231 5.715927 6.146480 7.118786 6.367473 23 H 3.243425 5.134583 6.085178 6.345611 5.595303 24 H 4.021129 5.202987 5.870872 6.227901 6.203111 25 H 3.335642 5.047943 4.529759 6.567889 6.043778 26 H 4.049786 4.353241 3.938268 5.498758 5.798436 27 H 3.313216 3.801941 2.883457 5.286063 4.948235 28 H 1.088496 4.797017 4.940411 6.619378 4.732543 29 H 1.086236 3.453337 3.500171 5.330626 3.226125 30 H 1.087770 3.944967 4.697251 5.637818 3.506116 31 H 4.990689 2.458048 1.088518 3.200561 3.285478 32 H 3.517563 2.510927 1.086610 4.037420 3.248383 33 H 4.621803 2.505214 1.087060 3.357807 4.027436 34 H 6.207196 2.486426 3.303177 1.088064 3.230298 35 H 6.047123 2.498574 3.279157 1.087942 4.016583 36 H 5.865181 2.503773 4.034963 1.088403 3.302032 37 H 4.367404 2.511991 3.999082 3.138648 1.086948 38 H 2.917539 2.538558 3.455378 4.021892 1.085276 39 H 4.424778 2.448047 3.085813 3.359502 1.089139 40 H 7.356817 7.508441 9.184562 7.662559 7.652939 41 H 7.367379 7.129658 8.939659 7.152789 6.940838 42 H 7.984096 7.262746 9.029810 6.982919 7.497048 16 17 18 19 20 16 C 0.000000 17 H 4.553651 0.000000 18 H 2.585424 2.444449 0.000000 19 H 2.616864 4.853409 4.117869 0.000000 20 H 4.567056 4.278239 4.855794 2.434076 0.000000 21 H 6.182825 2.349656 4.627127 5.468222 3.798590 22 H 6.766798 4.476944 5.691367 6.206950 5.139003 23 H 5.068341 3.579845 4.322171 4.508807 3.809384 24 H 5.816727 2.856914 4.246933 5.699438 4.814297 25 H 8.837040 5.403981 7.439256 7.891447 6.039383 26 H 8.277825 4.250505 6.543602 7.599094 5.802057 27 H 8.931111 5.337659 7.574287 7.739180 5.587841 28 H 7.831874 6.024062 7.397070 6.216896 4.430292 29 H 7.907264 5.930837 7.496907 6.002541 3.779915 30 H 6.506865 5.376260 6.445725 4.606190 2.794610 31 H 9.341801 6.420150 8.436977 7.696135 5.383257 32 H 9.006927 6.021907 8.089278 7.328409 4.921256 33 H 8.910195 5.331587 7.594520 7.636949 5.408923 34 H 7.724578 5.595299 7.055658 6.363158 4.670798 35 H 7.217085 4.273393 6.008959 6.345258 4.767246 36 H 6.022560 4.263071 5.396866 4.927555 3.641263 37 H 6.352934 5.672469 6.586125 4.141270 2.240971 38 H 7.073269 5.909027 7.122184 4.804598 2.507024 39 H 7.989478 6.586158 7.927897 5.810228 3.644591 40 H 1.079553 4.795908 2.707967 3.275903 5.143841 41 H 1.077776 5.393110 3.620211 2.232047 4.537881 42 H 1.079120 4.702016 2.539542 3.418172 5.244744 21 22 23 24 25 21 H 0.000000 22 H 4.322420 0.000000 23 H 3.900527 1.750093 0.000000 24 H 3.267369 1.749228 1.760864 0.000000 25 H 4.007272 2.945459 4.182304 3.511026 0.000000 26 H 2.783023 3.545311 4.324821 3.187099 1.750613 27 H 3.332712 4.187795 4.907046 4.330480 1.749786 28 H 4.825129 3.047729 3.442059 4.227191 3.184081 29 H 4.256902 4.254921 4.278707 4.907738 3.643621 30 H 4.365231 3.640677 3.121282 4.296812 4.331679 31 H 4.164350 7.218824 7.105318 6.939969 5.536059 32 H 3.724340 5.797626 5.929477 5.834743 4.001610 33 H 3.013632 6.115785 6.215737 5.687878 4.258843 34 H 4.130401 8.054776 7.314725 7.258436 7.309555 35 H 2.936528 7.205468 6.565601 6.152569 6.496184 36 H 3.434780 7.253792 6.243362 6.264266 7.130912 37 H 4.494546 6.820187 5.794390 6.529226 6.866082 38 H 4.391755 5.855405 5.164663 5.973415 5.666156 39 H 4.854469 7.269326 6.619168 7.160197 6.617155 40 H 6.571389 6.514483 4.878972 5.641282 8.843198 41 H 6.767536 7.305582 5.563732 6.535493 9.364783 42 H 6.484128 7.509465 5.863337 6.376685 9.442376 26 27 28 29 30 26 H 0.000000 27 H 1.755518 0.000000 28 H 4.318619 3.604242 0.000000 29 H 4.311889 3.163857 1.749026 0.000000 30 H 4.914166 4.321618 1.748734 1.759338 0.000000 31 H 4.957029 3.840405 5.821168 4.250313 5.501592 32 H 3.838781 2.402510 4.211601 2.763894 4.233927 33 H 3.365642 2.586199 5.364906 4.162213 5.317438 34 H 6.309548 5.884988 7.260757 5.809919 6.273613 35 H 5.199815 5.222035 7.046998 5.870187 6.247578 36 H 6.074891 6.024514 6.935994 5.768952 5.753217 37 H 6.537436 5.874593 5.407559 4.074581 3.944694 38 H 5.730223 4.776484 3.882571 2.430855 2.638558 39 H 6.394193 5.343138 5.392873 3.736339 4.337962 40 H 8.387051 9.145730 7.872631 8.180938 6.696516 41 H 8.915371 9.397173 8.020437 8.030989 6.567132 42 H 8.709468 9.452190 8.680718 8.657632 7.364338 31 32 33 34 35 31 H 0.000000 32 H 1.748894 0.000000 33 H 1.750378 1.758509 0.000000 34 H 3.053973 4.271952 3.695105 0.000000 35 H 3.459028 4.314203 3.195928 1.752731 0.000000 36 H 4.220546 4.911250 4.347005 1.752144 1.757852 37 H 4.171053 4.298883 4.888958 3.298676 4.186593 38 H 3.825664 3.299771 4.425224 4.284369 4.908692 39 H 2.948148 3.262461 4.130413 3.181534 4.315092 40 H 9.957585 9.464916 9.400807 8.560995 7.946454 41 H 9.570249 9.264645 9.320165 7.901042 7.626164 42 H 9.677752 9.497668 9.225673 7.804103 7.223723 36 37 38 39 40 36 H 0.000000 37 H 3.027921 0.000000 38 H 4.244320 1.764819 0.000000 39 H 3.766954 1.741233 1.745264 0.000000 40 H 6.875461 7.110168 7.629969 8.696511 0.000000 41 H 6.256152 6.205003 6.992971 7.905078 1.764667 42 H 6.060604 6.829248 7.719555 8.460928 1.774275 41 42 41 H 0.000000 42 H 1.760763 0.000000 Interatomic angles: C1-C2-N3=121.3767 C2-N3-C4=119.4598 N3-C4-C5=121.6561 C2-C1-C6=120.8671 C1-C6-C7=120.7081 C6-C7-Si8=109.2035 C7-Si8-C9=108.8411 C7-Si8-C10=108.1493 C9-Si8-C10=108.4291 C7-Si8-C11=111.5983 C9-Si8-C11=108.5358 C10-Si8-C11=111.2127 C6-C7-Si12=115.2015 Si8-C7-Si12=116.1559 C7-Si12-C13=108.9408 C7-Si12-C14=106.0098 C13-Si12-C14=109.7739 C7-Si12-C15=114.8268 C13-Si12-C15=108.8745 C14-Si12-C15=108.3219 C2-N3-C16=119.4454 C4-N3-C16=121.089 C2-C1-H17=118.9656 C6-C1-H17=120.1642 C1-C2-H18=122.0577 N3-C2-H18=116.565 N3-C4-H19=116.7752 C5-C4-H19=121.5685 C4-C5-H20=118.5896 C6-C7-H21=107.8334 Si8-C7-H21=102.7414 Si12-C7-H21=104.496 Si8-C9-H22=109.0053 Si8-C9-H23=112.7956 H22-C9-H23=107.1178 Si8-C9-H24=112.486 H22-C9-H24=107. H23-C9-H24=108.1419 Si8-C10-H25=109.2728 Si8-C10-H26=111.7044 H25-C10-H26=107.0677 Si8-C10-H27=113.4302 H25-C10-H27=107.2689 H26-C10-H27=107.8124 Si8-C11-H28=109.1471 Si8-C11-H29=112.8905 H28-C11-H29=107.0755 Si8-C11-H30=112.4367 H28-C11-H30=106.9405 H29-C11-H30=108.0474 Si12-C13-H31=108.9147 Si12-C13-H32=112.96 H31-C13-H32=107.0356 Si12-C13-H33=112.4993 H31-C13-H33=107.1351 H32-C13-H33=107.9976 Si12-C14-H34=110.7092 Si12-C14-H35=111.6233 H34-C14-H35=107.3134 Si12-C14-H36=111.99 H34-C14-H36=107.2283 H35-C14-H36=107.7452 Si12-C15-H37=112.4379 Si12-C15-H38=114.5765 H37-C15-H38=108.6716 Si12-C15-H39=107.6146 H37-C15-H39=106.292 H38-C15-H39=106.765 N3-C16-H40=109.1551 N3-C16-H41=108.8408 H40-C16-H41=109.7675 N3-C16-H42=109.0509 H40-C16-H42=110.5567 H41-C16-H42=109.4404 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.760722 0.280781 -1.355478 2 6 0 -3.098146 0.224288 -1.121188 3 7 0 -3.586948 -0.209925 0.059351 4 6 0 -2.736103 -0.587292 1.028141 5 6 0 -1.384450 -0.553534 0.847012 6 6 0 -0.837152 -0.129056 -0.374026 7 6 0 0.629172 0.005230 -0.605358 8 14 0 1.237459 1.727748 0.100073 9 6 0 -0.147567 2.991409 -0.100835 10 6 0 2.708998 2.291958 -0.922183 11 6 0 1.680413 1.611319 1.923515 12 14 0 1.688791 -1.543595 -0.111656 13 6 0 3.497189 -1.187082 -0.477203 14 6 0 1.084464 -2.955654 -1.202366 15 6 0 1.523603 -2.074559 1.692043 16 6 0 -5.065263 -0.244654 0.274174 17 1 0 -1.415756 0.632698 -2.304021 18 1 0 -3.816160 0.523473 -1.855178 19 1 0 -3.169266 -0.913808 1.949108 20 1 0 -0.754017 -0.852276 1.653288 21 1 0 0.789564 0.114886 -1.680065 22 1 0 0.224912 3.973805 0.183597 23 1 0 -1.006068 2.779398 0.531314 24 1 0 -0.494624 3.068282 -1.128690 25 1 0 2.973814 3.309404 -0.639711 26 1 0 2.478794 2.305395 -1.985655 27 1 0 3.592142 1.678680 -0.781693 28 1 0 1.947423 2.600892 2.289949 29 1 0 2.530468 0.961628 2.111174 30 1 0 0.848655 1.262042 2.531323 31 1 0 4.063631 -2.112648 -0.391505 32 1 0 3.938460 -0.478254 0.218184 33 1 0 3.651304 -0.809398 -1.484825 34 1 0 1.638045 -3.868426 -0.991941 35 1 0 1.218416 -2.731967 -2.258605 36 1 0 0.030412 -3.173319 -1.040451 37 1 0 0.603161 -2.620932 1.881044 38 1 0 1.600322 -1.264270 2.409936 39 1 0 2.338268 -2.764257 1.908517 40 1 0 -5.443989 0.766067 0.295265 41 1 0 -5.268997 -0.729954 1.214694 42 1 0 -5.524391 -0.804719 -0.525844 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5633257 0.3051618 0.2439732 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1428.0335022546 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.67754990 A.U. after 10 cycles Convg = 0.5424D-08 -V/T = 2.0050 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000230897 -0.006041235 -0.000323359 2 6 0.000024286 0.000105280 0.000000092 3 7 -0.000175407 -0.000136779 -0.000005589 4 6 0.000020741 0.000021478 0.000007417 5 6 0.000031354 -0.000046210 0.000035828 6 6 -0.001502894 0.007216914 0.000384162 7 6 0.005082505 0.001858171 0.000012513 8 14 -0.000227503 -0.000004094 -0.000060958 9 6 0.000077797 0.000034397 0.000057529 10 6 -0.000011323 -0.000030394 0.000001184 11 6 -0.000005461 -0.000021368 -0.000003985 12 14 -0.003180383 -0.002862981 -0.000176698 13 6 -0.000087679 0.000008508 -0.000016516 14 6 0.000071133 0.000006965 0.000016333 15 6 -0.000061054 -0.000151785 0.000221035 16 6 0.000131815 0.000022183 0.000007838 17 1 0.000010995 0.000010723 -0.000011279 18 1 0.000011263 -0.000010936 -0.000023854 19 1 0.000010179 0.000021001 0.000015366 20 1 -0.000000246 0.000048438 -0.000015599 21 1 0.000047576 -0.000121256 -0.000033284 22 1 0.000053348 0.000006485 0.000021085 23 1 -0.000048404 -0.000037329 0.000010791 24 1 -0.000022057 0.000053312 -0.000068329 25 1 0.000025969 -0.000000873 -0.000002593 26 1 -0.000005494 0.000022123 0.000008820 27 1 -0.000030654 -0.000008418 0.000003878 28 1 0.000010232 -0.000007285 -0.000008833 29 1 -0.000016823 -0.000019877 -0.000011240 30 1 -0.000001412 -0.000011261 0.000036456 31 1 0.000020242 0.000012401 0.000008031 32 1 0.000000893 0.000001583 0.000019088 33 1 -0.000009953 -0.000007603 -0.000035333 34 1 -0.000020869 -0.000017921 -0.000010241 35 1 0.000004290 0.000029767 0.000009363 36 1 0.000019540 -0.000009826 0.000000511 37 1 0.000110686 -0.000044136 0.000032831 38 1 -0.000128606 0.000037542 -0.000050744 39 1 0.000019050 0.000069709 -0.000056749 40 1 -0.000042266 -0.000033449 -0.000000123 41 1 0.000021250 0.000028930 0.000005376 42 1 0.000004240 0.000009104 -0.000000222 ------------------------------------------------------------------- Cartesian Forces: Max 0.007216914 RMS 0.001050733 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000027( 1) 3 N 2 0.000028( 2) 1 0.000041( 42) 4 C 3 0.000033( 3) 2 0.000239( 43) 1 0.000184( 82) 0 5 C 4 -0.000019( 4) 3 0.000055( 44) 2 -0.000001( 83) 0 6 C 1 -0.000069( 5) 2 0.000004( 45) 3 0.000211( 84) 0 7 C 6 0.000011( 6) 1 0.000120( 46) 2 0.000090( 85) 0 8 Si 7 -0.000034( 7) 6 0.000166( 47) 1 0.000134( 86) 0 9 C 8 0.000019( 8) 7 0.000215( 48) 6 0.000047( 87) 0 10 C 8 -0.000002( 9) 7 -0.000049( 49) 6 0.000149( 88) 0 11 C 8 -0.000031( 10) 7 -0.000261( 50) 6 0.000026( 89) 0 12 Si 7 -0.000075( 11) 6 -0.000074( 51) 1 0.014113( 90) 0 13 C 12 0.000032( 12) 7 -0.000159( 52) 6 -0.000099( 91) 0 14 C 12 -0.000028( 13) 7 0.000087( 53) 6 -0.000184( 92) 0 15 C 12 -0.000026( 14) 7 -0.000284( 54) 6 0.000259( 93) 0 16 C 3 0.000009( 15) 2 0.000305( 55) 1 0.000009( 94) 0 17 H 1 -0.000004( 16) 2 0.000031( 56) 3 0.000019( 95) 0 18 H 2 -0.000022( 17) 1 -0.000029( 57) 6 0.000019( 96) 0 19 H 4 0.000017( 18) 3 -0.000014( 58) 2 -0.000038( 97) 0 20 H 5 0.000008( 19) 4 0.000027( 59) 3 -0.000086( 98) 0 21 H 7 -0.000003( 20) 6 0.000060( 60) 1 -0.000258( 99) 0 22 H 9 -0.000002( 21) 8 -0.000013( 61) 7 -0.000112( 100) 0 23 H 9 -0.000013( 22) 8 0.000030( 62) 7 -0.000112( 101) 0 24 H 9 -0.000004( 23) 8 -0.000009( 63) 7 -0.000169( 102) 0 25 H 10 -0.000001( 24) 8 -0.000021( 64) 7 0.000047( 103) 0 26 H 10 -0.000002( 25) 8 -0.000005( 65) 7 0.000046( 104) 0 27 H 10 -0.000013( 26) 8 0.000034( 66) 7 0.000045( 105) 0 28 H 11 -0.000005( 27) 8 0.000021( 67) 7 -0.000020( 106) 0 29 H 11 0.000009( 28) 8 -0.000055( 68) 7 -0.000004( 107) 0 30 H 11 0.000032( 29) 8 -0.000043( 69) 7 0.000000( 108) 0 31 H 13 -0.000004( 30) 12 -0.000014( 70) 7 -0.000046( 109) 0 32 H 13 -0.000004( 31) 12 -0.000038( 71) 7 -0.000005( 110) 0 33 H 13 0.000021( 32) 12 0.000060( 72) 7 -0.000022( 111) 0 34 H 14 0.000005( 33) 12 0.000041( 73) 7 -0.000040( 112) 0 35 H 14 -0.000011( 34) 12 -0.000049( 74) 7 -0.000033( 113) 0 36 H 14 0.000003( 35) 12 0.000004( 75) 7 -0.000041( 114) 0 37 H 15 0.000069( 36) 12 0.000190( 76) 7 0.000084( 115) 0 38 H 15 -0.000012( 37) 12 -0.000292( 77) 7 -0.000020( 116) 0 39 H 15 0.000013( 38) 12 0.000010( 78) 7 0.000178( 117) 0 40 H 16 -0.000014( 39) 3 0.000012( 79) 2 0.000100( 118) 0 41 H 16 0.000018( 40) 3 -0.000002( 80) 2 0.000060( 119) 0 42 H 16 -0.000009( 41) 3 0.000006( 81) 2 -0.000004( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.014112803 RMS 0.001291683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 12 out of a maximum of 130 on scan point 11 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 3 4 5 6 7 8 9 10 11 12 Trust test= 1.10D+00 RLast= 6.89D-02 DXMaxT set to 2.00D-01 Eigenvalues --- 0.00126 0.00327 0.00433 0.00675 0.00735 Eigenvalues --- 0.00902 0.01490 0.02130 0.03595 0.04099 Eigenvalues --- 0.05140 0.06845 0.07669 0.07743 0.07851 Eigenvalues --- 0.07997 0.08069 0.08201 0.08272 0.08394 Eigenvalues --- 0.08511 0.08897 0.09220 0.09327 0.09691 Eigenvalues --- 0.09920 0.10706 0.13097 0.13207 0.16041 Eigenvalues --- 0.16964 0.17710 0.17817 0.18319 0.18684 Eigenvalues --- 0.18734 0.19367 0.19634 0.19899 0.20103 Eigenvalues --- 0.20561 0.21042 0.21356 0.21810 0.22275 Eigenvalues --- 0.23120 0.24362 0.26563 0.28279 0.28457 Eigenvalues --- 0.29917 0.30129 0.30273 0.30693 0.31144 Eigenvalues --- 0.31499 0.31644 0.31737 0.32332 0.32491 Eigenvalues --- 0.32695 0.33109 0.33228 0.33668 0.33805 Eigenvalues --- 0.33898 0.34107 0.34235 0.34851 0.35099 Eigenvalues --- 0.35139 0.36040 0.36169 0.36404 0.37623 Eigenvalues --- 0.38114 0.38337 0.38367 0.38405 0.38416 Eigenvalues --- 0.38455 0.38502 0.38528 0.38584 0.38611 Eigenvalues --- 0.38662 0.38759 0.38982 0.39200 0.39289 Eigenvalues --- 0.39471 0.39556 0.39875 0.40263 0.40639 Eigenvalues --- 0.40811 0.41166 0.41249 0.41316 0.41614 Eigenvalues --- 0.42651 0.43790 0.44861 0.46595 0.47271 Eigenvalues --- 0.49210 0.50065 0.51843 0.54268 0.56262 Eigenvalues --- 0.58916 0.61758 0.67972 0.76383 0.83995 Eigenvalues --- 0.99001 2.12090 3.47246 24.156181000.00000 RFO step: Lambda=-1.34954490D-05. Quartic linear search produced a step of 0.07164. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.56807 0.00003 0.00001 0.00014 0.00014 2.56822 r2 2.55018 0.00003 -0.00001 -0.00017 -0.00018 2.55000 r3 2.53878 0.00003 0.00001 0.00023 0.00024 2.53902 r4 2.57787 -0.00002 0.00000 -0.00013 -0.00014 2.57774 r5 2.66190 -0.00007 -0.00001 -0.00030 -0.00031 2.66159 r6 2.81668 0.00001 0.00003 -0.00020 -0.00017 2.81651 r7 3.70054 -0.00003 -0.00004 -0.00024 -0.00028 3.70026 r8 3.56328 0.00002 -0.00001 -0.00012 -0.00013 3.56315 r9 3.54985 0.00000 -0.00001 -0.00006 -0.00007 3.54979 r10 3.55284 -0.00003 0.00000 -0.00002 -0.00002 3.55282 r11 3.66694 -0.00008 -0.00009 -0.00021 -0.00030 3.66665 r12 3.55099 0.00003 0.00001 0.00024 0.00025 3.55124 r13 3.55990 -0.00003 0.00001 -0.00016 -0.00015 3.55975 r14 3.56680 -0.00003 0.00001 0.00019 0.00020 3.56700 r15 2.82371 0.00001 0.00000 0.00004 0.00004 2.82376 r16 2.01996 0.00000 -0.00001 0.00010 0.00009 2.02005 r17 2.02103 -0.00002 0.00000 -0.00004 -0.00004 2.02099 r18 2.01982 0.00002 0.00000 0.00004 0.00004 2.01986 r19 2.01482 0.00001 0.00001 0.00009 0.00010 2.01491 r20 2.06382 0.00000 -0.00004 0.00018 0.00014 2.06397 r21 2.05689 0.00000 0.00000 0.00003 0.00003 2.05692 r22 2.05415 -0.00001 0.00000 -0.00007 -0.00007 2.05408 r23 2.05524 0.00000 0.00001 0.00001 0.00002 2.05526 r24 2.05721 0.00000 0.00000 -0.00002 -0.00002 2.05719 r25 2.05637 0.00000 0.00000 0.00001 0.00001 2.05638 r26 2.04910 -0.00001 0.00000 0.00011 0.00010 2.04921 r27 2.05696 0.00000 0.00000 -0.00002 -0.00002 2.05694 r28 2.05269 0.00001 0.00000 -0.00002 -0.00002 2.05267 r29 2.05559 0.00003 0.00001 0.00002 0.00003 2.05562 r30 2.05700 0.00000 0.00000 -0.00002 -0.00002 2.05698 r31 2.05339 0.00000 0.00001 -0.00004 -0.00003 2.05337 r32 2.05425 0.00002 0.00000 0.00011 0.00011 2.05435 r33 2.05614 0.00001 0.00000 0.00001 0.00002 2.05616 r34 2.05591 -0.00001 0.00000 -0.00003 -0.00002 2.05589 r35 2.05678 0.00000 -0.00001 0.00003 0.00002 2.05680 r36 2.05403 0.00007 0.00000 0.00016 0.00016 2.05420 r37 2.05087 -0.00001 0.00000 -0.00033 -0.00033 2.05055 r38 2.05817 0.00001 0.00001 0.00017 0.00018 2.05835 r39 2.04006 -0.00001 0.00001 0.00002 0.00003 2.04009 r40 2.03670 0.00002 0.00000 0.00006 0.00006 2.03676 r41 2.03924 -0.00001 -0.00001 -0.00010 -0.00010 2.03914 a1 2.11842 0.00004 0.00000 -0.00003 -0.00002 2.11840 a2 2.08497 0.00024 0.00000 0.00005 0.00005 2.08501 a3 2.12330 0.00005 0.00000 -0.00004 -0.00004 2.12326 a4 2.10953 0.00000 -0.00001 -0.00003 -0.00004 2.10949 a5 2.10675 0.00012 0.00000 0.00019 0.00019 2.10695 a6 1.90596 0.00017 -0.00001 0.00160 0.00160 1.90756 a7 1.89963 0.00022 0.00008 0.00115 0.00123 1.90086 a8 1.88756 -0.00005 0.00004 -0.00149 -0.00145 1.88611 a9 1.94776 -0.00026 -0.00023 0.00028 0.00004 1.94780 a10 2.01065 -0.00007 -0.00005 0.00026 0.00021 2.01086 a11 1.90138 -0.00016 0.00001 -0.00178 -0.00177 1.89961 a12 1.85022 0.00009 0.00014 0.00059 0.00073 1.85095 a13 2.00411 -0.00028 -0.00007 -0.00124 -0.00131 2.00279 a14 2.08472 0.00031 0.00003 0.00072 0.00075 2.08547 a15 2.07634 0.00003 -0.00002 0.00023 0.00021 2.07655 a16 2.13031 -0.00003 -0.00001 -0.00010 -0.00010 2.13020 a17 2.03811 -0.00001 -0.00001 -0.00009 -0.00010 2.03802 a18 2.06978 0.00003 -0.00001 0.00024 0.00022 2.07000 a19 1.88205 0.00006 0.00011 -0.00059 -0.00048 1.88156 a20 1.90250 -0.00001 0.00005 -0.00041 -0.00036 1.90214 a21 1.96865 0.00003 -0.00004 0.00063 0.00058 1.96924 a22 1.96325 -0.00001 -0.00002 -0.00033 -0.00035 1.96291 a23 1.90717 -0.00002 0.00002 0.00058 0.00061 1.90777 a24 1.94961 0.00000 -0.00005 -0.00063 -0.00068 1.94893 a25 1.97973 0.00003 0.00002 0.00002 0.00004 1.97977 a26 1.90498 0.00002 0.00007 0.00008 0.00016 1.90513 a27 1.97031 -0.00005 -0.00001 0.00049 0.00047 1.97079 a28 1.96239 -0.00004 -0.00005 -0.00070 -0.00075 1.96164 a29 1.90092 -0.00001 0.00003 0.00039 0.00042 1.90134 a30 1.97152 -0.00004 0.00000 -0.00003 -0.00003 1.97149 a31 1.96348 0.00006 -0.00004 -0.00021 -0.00025 1.96324 a32 1.93224 0.00004 -0.00006 0.00006 0.00000 1.93224 a33 1.94819 -0.00005 -0.00005 0.00033 0.00028 1.94848 a34 1.95460 0.00000 0.00012 -0.00037 -0.00026 1.95434 a35 1.96241 0.00019 -0.00022 0.00189 0.00168 1.96409 a36 1.99974 -0.00029 0.00018 -0.00357 -0.00338 1.99635 a37 1.87823 0.00001 0.00005 0.00164 0.00169 1.87992 a38 1.90512 0.00001 0.00003 0.00010 0.00013 1.90525 a39 1.89963 0.00000 -0.00001 0.00011 0.00010 1.89973 a40 1.90330 0.00001 -0.00002 -0.00020 -0.00022 1.90308 d1 0.00713 0.00018 0.00003 0.00007 0.00011 0.00724 d2 -0.00920 0.00000 -0.00001 -0.00041 -0.00042 -0.00962 d3 0.01317 0.00021 0.00000 -0.00023 -0.00023 0.01294 d4 3.20144 0.00009 0.00008 -0.00074 -0.00066 3.20078 d6 5.71206 0.00005 0.00017 0.01112 0.01129 5.72336 d7 3.65947 0.00015 0.00010 0.01038 0.01048 3.66996 d8 1.51906 0.00003 0.00019 0.01033 0.01053 1.52959 d10 3.13973 -0.00010 0.00005 -0.00420 -0.00415 3.13558 d11 1.07899 -0.00018 0.00007 -0.00414 -0.00408 1.07491 d12 5.27575 0.00026 -0.00033 -0.00201 -0.00233 5.27341 d13 3.13366 0.00001 -0.00017 -0.00188 -0.00206 3.13160 d14 3.14348 0.00002 0.00004 -0.00002 0.00002 3.14350 d15 3.14985 0.00002 0.00001 0.00018 0.00019 3.15003 d16 3.13045 -0.00004 -0.00001 -0.00039 -0.00040 3.13005 d17 3.12813 -0.00009 0.00002 0.00033 0.00035 3.12848 d18 5.95562 -0.00026 -0.00026 -0.00349 -0.00374 5.95187 d19 3.25403 -0.00011 -0.00055 -0.01174 -0.01229 3.24174 d20 1.17980 -0.00011 -0.00058 -0.01164 -0.01222 1.16758 d21 5.32234 -0.00017 -0.00053 -0.01203 -0.01256 5.30978 d22 3.00248 0.00005 0.00052 0.01267 0.01319 3.01566 d23 0.93805 0.00005 0.00054 0.01260 0.01314 0.95118 d24 5.09027 0.00005 0.00056 0.01316 0.01372 5.10399 d25 3.20793 -0.00002 -0.00020 -0.00120 -0.00140 3.20654 d26 1.13193 0.00000 -0.00025 -0.00170 -0.00195 1.12997 d27 5.27605 0.00000 -0.00015 -0.00174 -0.00189 5.27415 d28 3.33754 -0.00005 0.00005 -0.00754 -0.00749 3.33005 d29 1.26437 0.00000 0.00002 -0.00768 -0.00766 1.25671 d30 5.40789 -0.00002 0.00004 -0.00734 -0.00730 5.40059 d31 3.13413 -0.00004 -0.00038 -0.00846 -0.00885 3.12528 d32 1.04883 -0.00003 -0.00031 -0.00865 -0.00896 1.03987 d33 5.22178 -0.00004 -0.00033 -0.00893 -0.00926 5.21252 d34 1.35793 0.00008 0.00080 0.00777 0.00857 1.36650 d35 -0.81903 -0.00002 0.00080 0.00876 0.00957 -0.80947 d36 3.39499 0.00018 0.00060 0.01092 0.01152 3.40651 d37 -1.17337 0.00010 -0.00254 -0.02153 -0.02408 -1.19745 d38 3.01908 0.00006 -0.00263 -0.02236 -0.02499 2.99410 d39 0.93634 0.00000 -0.00254 -0.02196 -0.02450 0.91184 d5 7.89188 0.00013 0.00022 -0.00338 -0.00316 7.88872 d9 3.92699 0.01411 0.00000 0.00000 0.00000 3.92699 Item Value Threshold Converged? Maximum Force 0.000305 0.002500 YES RMS Force 0.000094 0.001667 YES Maximum Displacement 0.024987 0.010000 NO RMS Displacement 0.005749 0.006667 YES Predicted change in Energy=-6.570600D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.359042( 1) 3 3 N 2 1.349402( 2) 1 121.375( 42) 4 4 C 3 1.343592( 3) 2 119.462( 43) 1 0.415( 82) 0 5 5 C 4 1.364079( 4) 3 121.654( 44) 2 -0.551( 83) 0 6 6 C 1 1.408452( 5) 2 120.865( 45) 3 0.741( 84) 0 7 7 C 6 1.490433( 6) 1 120.719( 46) 2 183.391( 85) 0 8 8 Si 7 1.958093( 7) 6 109.295( 47) 1 451.991( 86) 0 9 9 C 8 1.885537( 8) 7 108.911( 48) 6 327.924( 87) 0 10 10 C 8 1.878466( 9) 7 108.066( 49) 6 210.273( 88) 0 11 11 C 8 1.880071( 10) 7 111.601( 50) 6 87.639( 89) 0 12 12 Si 7 1.940306( 11) 6 115.214( 51) 1 225.000( 90) 0 13 13 C 12 1.879234( 12) 7 108.839( 52) 6 179.656( 91) 0 14 14 C 12 1.883736( 13) 7 106.052( 53) 6 61.588( 92) 0 15 15 C 12 1.887577( 14) 7 114.752( 54) 6 302.144( 93) 0 16 16 C 3 1.494269( 15) 2 119.488( 55) 1 179.428( 94) 0 17 17 H 1 1.068962( 16) 2 118.977( 56) 3 180.109( 95) 0 18 18 H 2 1.069461( 17) 1 122.052( 57) 6 180.484( 96) 0 19 19 H 4 1.068864( 18) 3 116.770( 58) 2 179.339( 97) 0 20 20 H 5 1.066247( 19) 4 118.602( 59) 3 179.249( 98) 0 21 21 H 7 1.092204( 20) 6 107.806( 60) 1 341.017( 99) 0 22 22 H 9 1.088475( 21) 8 108.984( 61) 7 185.738(100) 0 23 23 H 9 1.086972( 22) 8 112.829( 62) 7 66.897(101) 0 24 24 H 9 1.087597( 23) 8 112.466( 63) 7 304.228(102) 0 25 25 H 10 1.088619( 24) 8 109.307( 64) 7 172.785(103) 0 26 26 H 10 1.088191( 25) 8 111.665( 65) 7 54.499(104) 0 27 27 H 10 1.084393( 26) 8 113.432( 66) 7 292.437(105) 0 28 28 H 11 1.088486( 27) 8 109.156( 67) 7 183.721(106) 0 29 29 H 11 1.086224( 28) 8 112.918( 68) 7 64.743(107) 0 30 30 H 11 1.087787( 29) 8 112.394( 69) 7 302.187(108) 0 31 31 H 13 1.088506( 30) 12 108.939( 70) 7 190.798(109) 0 32 32 H 13 1.086596( 31) 12 112.958( 71) 7 72.004(110) 0 33 33 H 13 1.087117( 32) 12 112.485( 72) 7 309.431(111) 0 34 34 H 14 1.088073( 33) 12 110.709( 73) 7 179.065(112) 0 35 35 H 14 1.087930( 34) 12 111.640( 74) 7 59.580(113) 0 36 36 H 14 1.088414( 35) 12 111.975( 75) 7 298.656(114) 0 37 37 H 15 1.087034( 36) 12 112.534( 76) 7 78.295(115) 0 38 38 H 15 1.085103( 37) 12 114.383( 77) 7 -46.379(116) 0 39 39 H 15 1.089234( 38) 12 107.711( 78) 7 195.179(117) 0 40 40 H 16 1.079571( 39) 3 109.163( 79) 2 -68.609(118) 0 41 41 H 16 1.077808( 40) 3 108.846( 80) 2 171.549(119) 0 42 42 H 16 1.079064( 41) 3 109.039( 81) 2 52.244(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.359042 3 7 0 1.152085 0.000000 2.061599 4 6 0 2.325353 0.008468 1.406915 5 6 0 2.384704 0.005947 0.044130 6 6 0 1.208885 -0.015639 -0.722557 7 6 0 1.207229 0.060187 -2.211059 8 14 0 1.350541 1.933212 -2.763659 9 6 0 0.491409 3.016145 -1.481317 10 6 0 0.454294 2.127094 -4.403106 11 6 0 3.144366 2.479659 -2.898761 12 14 0 2.392739 -1.189842 -3.103686 13 6 0 2.241787 -0.948493 -4.961233 14 6 0 1.786308 -2.909927 -2.632507 15 6 0 4.208839 -1.047198 -2.609333 16 6 0 1.102916 0.012994 3.555002 17 1 0 -0.935138 0.001787 -0.517874 18 1 0 -0.906433 0.004073 1.926589 19 1 0 3.210698 0.019118 2.005680 20 1 0 3.341935 0.025274 -0.425143 21 1 0 0.209814 -0.217901 -2.558534 22 1 0 0.480772 4.044947 -1.836608 23 1 0 0.999032 3.014998 -0.520159 24 1 0 -0.543765 2.725230 -1.318067 25 1 0 0.410302 3.182409 -4.666668 26 1 0 -0.571756 1.769347 -4.344809 27 1 0 0.939607 1.610261 -5.223633 28 1 0 3.177354 3.539947 -3.142694 29 1 0 3.688546 1.955613 -3.679226 30 1 0 3.687824 2.352277 -1.965107 31 1 0 2.752204 -1.766493 -5.466402 32 1 0 2.699395 -0.025717 -5.307312 33 1 0 1.208568 -0.958232 -5.299152 34 1 0 2.393648 -3.676192 -3.109873 35 1 0 0.756773 -3.071824 -2.944659 36 1 0 1.838305 -3.080168 -1.558748 37 1 0 4.417932 -1.516546 -1.651399 38 1 0 4.589088 -0.031106 -2.589001 39 1 0 4.797277 -1.587174 -3.350006 40 1 0 0.724462 0.967361 3.888813 41 1 0 2.099070 -0.138836 3.937489 42 1 0 0.462921 -0.787306 3.893093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359042 0.000000 3 N 2.361671 1.349402 0.000000 4 C 2.717857 2.325861 1.343592 0.000000 5 C 2.385120 2.723204 2.364226 1.364079 0.000000 6 C 1.408452 2.407219 2.784780 2.404523 1.403861 7 C 2.519882 3.769171 4.273438 3.787164 2.544655 8 Si 3.633054 4.749519 5.201904 4.695592 3.559147 9 C 3.396014 4.172080 4.699561 4.555365 3.869477 10 C 4.911034 6.158999 6.841334 6.461097 5.291848 11 C 4.943537 5.845052 5.892628 5.031541 3.918794 12 Si 4.095582 5.201621 5.443814 4.667548 3.367302 13 C 5.526218 6.772823 7.169886 6.440192 5.097553 14 C 4.311458 5.252717 5.559186 5.012438 4.003097 15 C 5.061577 5.878686 5.679610 4.559846 3.387838 16 C 3.722181 2.457404 1.494269 2.471568 3.737546 17 H 1.068962 2.096974 3.318160 3.786246 3.367079 18 H 2.129174 1.069461 2.062944 3.273303 3.791469 19 H 3.785723 3.275223 2.059461 1.068864 2.128407 20 H 3.368963 3.788467 3.313603 2.095271 1.066247 21 H 2.576354 3.929237 4.720274 4.500170 3.399134 22 H 4.468318 5.177346 5.657585 5.496915 4.845168 23 H 3.218515 3.690484 3.972293 3.809456 3.360491 24 H 3.075689 3.858688 4.661001 4.799808 4.222086 25 H 5.663380 6.826805 7.479810 7.115457 6.014965 26 H 4.725977 5.999285 6.866170 6.676546 5.577905 27 H 5.546363 6.841594 7.464093 6.960617 5.693106 28 H 5.701169 6.549231 6.611929 5.822044 4.824241 29 H 5.564755 6.543236 6.573821 5.614133 4.400520 30 H 4.795300 5.493926 5.308252 4.326697 3.352674 31 H 6.369982 7.568475 7.896308 7.111623 5.800221 32 H 5.954406 7.192195 7.529653 6.724724 5.360780 33 H 5.519045 6.834500 7.423075 6.866807 5.555502 34 H 5.377290 6.262199 6.465291 5.829474 4.848295 35 H 4.322016 5.341409 5.886849 5.557413 4.588648 36 H 3.911074 4.623884 4.802629 4.309530 3.520210 37 H 4.954307 5.557049 5.172236 4.007224 3.053984 38 H 5.269120 6.053738 5.782910 4.592757 3.434249 39 H 6.062634 6.907107 6.715059 5.593280 4.458554 40 H 4.072284 2.803635 2.111246 3.105180 4.296779 41 H 4.464212 3.327726 2.105949 2.544938 3.906507 42 H 3.998790 2.693615 2.109305 3.206710 4.374587 6 7 8 9 10 6 C 0.000000 7 C 1.490433 0.000000 8 Si 2.825629 1.958093 0.000000 9 C 3.206587 3.127717 1.885537 0.000000 10 C 4.325176 3.105493 1.878466 3.054282 0.000000 11 C 3.835161 3.174788 1.880071 3.055347 3.102232 12 Si 2.906894 1.940306 3.309873 4.892592 4.055629 13 C 4.461331 3.106638 3.732007 5.558056 3.600815 14 C 3.515427 3.055246 4.864472 6.174166 5.502805 15 C 3.691037 3.224063 4.132376 5.621606 5.233580 16 C 4.278968 5.767198 6.608633 5.895538 8.259638 17 H 2.153842 2.731305 3.741428 3.471256 4.641388 18 H 3.390123 4.646595 5.551029 4.758189 6.813503 19 H 3.384042 4.668668 5.465395 5.341896 7.287926 20 H 2.154073 2.783466 3.615873 4.264541 5.346055 21 H 2.099968 1.092204 2.443485 3.420343 2.993529 22 H 4.273127 4.067710 2.464821 1.088475 3.204025 23 H 3.044628 3.410777 2.515375 1.086972 4.020248 24 H 3.307382 3.311476 2.511060 1.087597 3.297174 25 H 5.140161 4.051343 2.462922 3.190718 1.088619 26 H 4.413340 3.261734 2.494416 3.299153 1.088191 27 H 4.793301 3.398522 2.514882 4.022725 1.084393 28 H 4.730129 4.105858 2.462217 3.201381 3.316602 29 H 4.333179 3.450375 2.510983 4.022091 3.318704 30 H 3.646381 3.386373 2.505233 3.300279 4.055892 31 H 5.286907 4.039921 4.791377 6.623120 4.644459 32 H 4.820964 3.438127 3.482382 5.363428 3.239238 33 H 4.672654 3.251691 3.848289 5.557504 3.300161 34 H 4.527979 4.021938 5.716061 7.145494 6.253932 35 H 3.805576 3.248164 5.043382 6.266989 5.408078 36 H 3.238321 3.268883 5.179161 6.243810 6.092736 37 H 3.662438 3.620486 4.748351 5.999316 6.046356 38 H 3.861298 3.404136 3.791733 5.225292 5.004530 39 H 4.716965 4.110893 4.961543 6.574423 5.810878 40 H 4.739798 6.185828 6.751313 5.752401 8.376985 41 H 4.745908 6.216079 7.054011 6.473171 8.798026 42 H 4.738793 6.207488 7.245787 6.584173 8.793220 11 12 13 14 15 11 C 0.000000 12 Si 3.751290 0.000000 13 C 4.101301 1.879234 0.000000 14 C 5.564428 1.883736 3.078579 0.000000 15 C 3.695348 1.887577 3.067649 3.055970 0.000000 16 C 7.204374 6.888293 8.645678 6.877192 6.983537 17 H 5.333932 4.379632 5.544306 4.511765 5.651112 18 H 6.769157 6.132995 7.632874 6.043807 6.917063 19 H 5.487459 5.313780 7.100208 5.667537 4.840626 20 H 3.490247 3.090642 4.768088 3.988463 2.583100 21 H 4.000523 2.450922 3.230424 3.120546 4.084423 22 H 3.266960 5.715253 6.148080 7.120965 6.358107 23 H 3.247583 5.128129 6.080858 6.339286 5.582915 24 H 4.020100 5.209537 5.876070 6.237948 6.203694 25 H 3.330835 5.048718 4.528295 6.568696 6.045750 26 H 4.050329 4.368687 3.960133 5.512536 5.813681 27 H 3.319917 3.800835 2.883010 5.278535 4.958278 28 H 1.088486 4.794585 4.932389 6.617868 4.731843 29 H 1.086224 3.450253 3.488623 5.328002 3.229899 30 H 1.087787 3.939570 4.686457 5.634890 3.498988 31 H 4.977588 2.458489 1.088506 3.204896 3.286642 32 H 3.503717 2.511014 1.086596 4.038190 3.255908 33 H 4.618256 2.505190 1.087117 3.354682 4.030467 34 H 6.205051 2.486358 3.300142 1.088073 3.233739 35 H 6.043317 2.498706 3.283348 1.087930 4.016007 36 H 5.866269 2.503510 4.035312 1.088414 3.294863 37 H 4.375790 2.513419 4.001661 3.135208 1.087034 38 H 2.913265 2.536044 3.461056 4.018095 1.085103 39 H 4.413034 2.449561 3.087799 3.366069 1.089234 40 H 7.363025 7.505445 9.181290 7.660842 7.643640 41 H 7.394828 7.125237 8.936620 7.137340 6.938093 42 H 7.999530 7.269192 9.032687 6.988586 7.508727 16 17 18 19 20 16 C 0.000000 17 H 4.554350 0.000000 18 H 2.586367 2.444632 0.000000 19 H 2.615947 4.853512 4.117917 0.000000 20 H 4.566718 4.278143 4.855895 2.434372 0.000000 21 H 6.182740 2.350207 4.627268 5.467498 3.797456 22 H 6.761151 4.482299 5.693386 6.198626 5.131886 23 H 5.062583 3.580567 4.322387 4.499625 3.799562 24 H 5.815031 2.865419 4.250178 5.697923 4.815157 25 H 8.838595 5.398061 7.436844 7.897396 6.045867 26 H 8.264159 4.231047 6.523698 7.595984 5.807112 27 H 8.924257 5.314699 7.557338 7.742903 5.595432 28 H 7.848683 6.026678 7.407924 6.237236 4.445796 29 H 7.924222 5.932120 7.506497 6.024658 3.799395 30 H 6.528829 5.384336 6.462705 4.630166 2.811774 31 H 9.341973 6.419598 8.436637 7.696145 5.382611 32 H 9.005046 6.012430 8.082834 7.330982 4.924534 33 H 8.907889 5.327075 7.590164 7.637035 5.410591 34 H 7.726361 5.597036 7.056971 6.363315 4.669890 35 H 7.202882 4.266021 5.996370 6.330998 4.756368 36 H 6.021536 4.274793 5.403120 4.918759 3.631767 37 H 6.358887 5.678519 6.592658 4.146072 2.244701 38 H 7.064285 5.899808 7.112843 4.797248 2.498170 39 H 7.992995 6.588350 7.931382 5.812124 3.643189 40 H 1.079571 4.806817 2.727281 3.259865 5.133119 41 H 1.077808 5.392258 3.619004 2.234402 4.539186 42 H 1.079064 4.694024 2.523599 3.429712 5.253206 21 22 23 24 25 21 H 0.000000 22 H 4.332028 0.000000 23 H 3.902496 1.749979 0.000000 24 H 3.281564 1.749346 1.760921 0.000000 25 H 4.005813 2.959422 4.191440 3.511750 0.000000 26 H 2.784024 3.546441 4.318214 3.174218 1.750649 27 H 3.313235 4.196446 4.909122 4.324002 1.749864 28 H 4.823791 3.038492 3.449398 4.223713 3.179136 29 H 4.252257 4.248573 4.281996 4.907121 3.636889 30 H 4.365149 3.628611 3.123568 4.296987 4.327783 31 H 4.161439 7.218562 7.099407 6.946054 5.533146 32 H 3.713587 5.791233 5.920643 5.830941 3.992799 33 H 3.009416 6.127862 6.218459 5.699789 4.264056 34 H 4.127091 8.055823 7.309145 7.267542 7.307372 35 H 2.931404 7.207800 6.556393 6.159792 6.496213 36 H 3.441530 7.258606 6.239719 6.279716 7.135702 37 H 4.496402 6.816578 5.788218 6.536223 6.872636 38 H 4.383362 5.835971 5.142700 5.963123 5.666183 39 H 4.852438 7.255575 6.604141 7.159073 6.612721 40 H 6.575560 6.504718 4.869007 5.640044 8.843155 41 H 6.765638 7.311848 5.570222 6.542807 9.376254 42 H 6.481649 7.495362 5.849933 6.364552 9.435620 26 27 28 29 30 26 H 0.000000 27 H 1.755522 0.000000 28 H 4.316935 3.614070 0.000000 29 H 4.316002 3.171928 1.749085 0.000000 30 H 4.913940 4.326808 1.748671 1.759416 0.000000 31 H 4.980847 3.840170 5.808500 4.233770 5.486230 32 H 3.853452 2.404221 4.198569 2.748592 4.219263 33 H 3.394114 2.583641 5.362839 4.155111 5.312442 34 H 6.322388 5.876121 7.258646 5.806733 6.271190 35 H 5.211751 5.210477 7.043717 5.866004 6.242712 36 H 6.090019 6.019897 6.937425 5.768787 5.753027 37 H 6.553513 5.885279 5.415821 4.086559 3.949591 38 H 5.740976 4.791041 3.879689 2.438568 2.623364 39 H 6.409554 5.349363 5.380938 3.726795 4.320660 40 H 8.373523 9.137629 7.878894 8.187652 6.705810 41 H 8.909037 9.398396 8.051406 8.057760 6.600790 42 H 8.687351 9.438763 8.694571 8.675729 7.387523 31 32 33 34 35 31 H 0.000000 32 H 1.748827 0.000000 33 H 1.750448 1.758469 0.000000 34 H 3.054299 4.271790 3.685737 0.000000 35 H 3.470565 4.316790 3.196095 1.752688 0.000000 36 H 4.222643 4.911505 4.346240 1.752039 1.757991 37 H 4.170296 4.306000 4.890586 3.299840 4.182762 38 H 3.829510 3.310617 4.430846 4.286948 4.905008 39 H 2.948494 3.266543 4.132018 3.193603 4.323675 40 H 9.955186 9.458080 9.400051 8.563316 7.938035 41 H 9.566035 9.264963 9.315575 7.890817 7.600536 42 H 9.685028 9.498910 9.224021 7.817602 7.215277 36 37 38 39 40 36 H 0.000000 37 H 3.017942 0.000000 38 H 4.233794 1.764915 0.000000 39 H 3.767380 1.741883 1.744654 0.000000 40 H 6.877431 7.106720 7.608834 8.689877 0.000000 41 H 6.239235 6.205714 6.986192 7.904783 1.765103 42 H 6.072188 6.849474 7.721052 8.478733 1.774057 41 42 41 H 0.000000 42 H 1.760530 0.000000 Interatomic angles: C1-C2-N3=121.3754 C2-N3-C4=119.4624 N3-C4-C5=121.6538 C2-C1-C6=120.8649 C1-C6-C7=120.7193 C6-C7-Si8=109.2949 C7-Si8-C9=108.9114 C7-Si8-C10=108.0661 C9-Si8-C10=108.4746 C7-Si8-C11=111.6008 C9-Si8-C11=108.4623 C10-Si8-C11=111.2547 C6-C7-Si12=115.2136 Si8-C7-Si12=116.2128 C7-Si12-C13=108.8394 C7-Si12-C14=106.0518 C13-Si12-C14=109.795 C7-Si12-C15=114.7516 C13-Si12-C15=109.0538 C14-Si12-C15=108.2543 C2-N3-C16=119.4884 C4-N3-C16=121.0416 C2-C1-H17=118.9774 C6-C1-H17=120.1547 C1-C2-H18=122.0517 N3-C2-H18=116.5724 N3-C4-H19=116.7697 C5-C4-H19=121.5765 C4-C5-H20=118.6024 C6-C7-H21=107.8057 Si8-C7-H21=102.7445 Si12-C7-H21=104.334 Si8-C9-H22=108.9845 Si8-C9-H23=112.8289 H22-C9-H23=107.1091 Si8-C9-H24=112.4662 H22-C9-H24=107.0085 H23-C9-H24=108.1488 Si8-C10-H25=109.3074 Si8-C10-H26=111.6653 H25-C10-H26=107.0714 Si8-C10-H27=113.4324 H25-C10-H27=107.2727 H26-C10-H27=107.8085 Si8-C11-H28=109.1561 Si8-C11-H29=112.9177 H28-C11-H29=107.0824 Si8-C11-H30=112.3936 H28-C11-H30=106.9344 H29-C11-H30=108.0542 Si12-C13-H31=108.9388 Si12-C13-H32=112.9583 H31-C13-H32=107.0316 Si12-C13-H33=112.4852 H31-C13-H33=107.1381 H32-C13-H33=107.9909 Si12-C14-H34=110.7092 Si12-C14-H35=111.6396 H34-C14-H35=107.3099 Si12-C14-H36=111.9752 H34-C14-H36=107.2176 H35-C14-H36=107.7578 Si12-C15-H37=112.5341 Si12-C15-H38=114.3826 H37-C15-H38=108.6867 Si12-C15-H39=107.7114 H37-C15-H39=106.3364 H38-C15-H39=106.7167 N3-C16-H40=109.1626 N3-C16-H41=108.8464 H40-C16-H41=109.804 N3-C16-H42=109.0385 H40-C16-H42=110.5392 H41-C16-H42=109.4207 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.759744 0.285243 -1.354120 2 6 0 -3.097487 0.229108 -1.121122 3 7 0 -3.587565 -0.207909 0.057745 4 6 0 -2.737776 -0.588454 1.026395 5 6 0 -1.386028 -0.555539 0.846384 6 6 0 -0.837466 -0.127635 -0.372961 7 6 0 0.629145 0.005276 -0.602696 8 14 0 1.240790 1.727280 0.100668 9 6 0 -0.147037 2.990327 -0.083446 10 6 0 2.702229 2.293533 -0.934798 11 6 0 1.699906 1.608133 1.919921 12 14 0 1.686635 -1.545566 -0.111380 13 6 0 3.494168 -1.189894 -0.482648 14 6 0 1.077630 -2.957309 -1.199753 15 6 0 1.520863 -2.075866 1.692574 16 6 0 -5.065866 -0.240041 0.273230 17 1 0 -1.413476 0.639472 -2.301380 18 1 0 -3.814556 0.530474 -1.855108 19 1 0 -3.172093 -0.916771 1.946203 20 1 0 -0.756275 -0.857091 1.652213 21 1 0 0.790422 0.113039 -1.677538 22 1 0 0.224248 3.969959 0.211929 23 1 0 -1.004389 2.769786 0.547281 24 1 0 -0.495376 3.078383 -1.109981 25 1 0 2.977994 3.305959 -0.644906 26 1 0 2.457272 2.320253 -1.994724 27 1 0 3.582996 1.672690 -0.813511 28 1 0 1.969926 2.597133 2.285669 29 1 0 2.551370 0.958048 2.099592 30 1 0 0.873021 1.258099 2.533939 31 1 0 4.062054 -2.114027 -0.391391 32 1 0 3.935856 -0.475525 0.206757 33 1 0 3.645887 -0.819133 -1.493263 34 1 0 1.636276 -3.868580 -0.996278 35 1 0 1.201167 -2.731075 -2.256705 36 1 0 0.025916 -3.179128 -1.028468 37 1 0 0.603821 -2.627984 1.881899 38 1 0 1.590480 -1.262052 2.406932 39 1 0 2.340536 -2.758150 1.914059 40 1 0 -5.438897 0.771843 0.322349 41 1 0 -5.271615 -0.750468 1.199946 42 1 0 -5.528796 -0.775064 -0.541525 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5631428 0.3051709 0.2439262 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1427.9788111635 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.67755585 A.U. after 10 cycles Convg = 0.4197D-08 -V/T = 2.0050 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000268805 -0.005959173 -0.000327003 2 6 0.000004643 0.000053118 -0.000002872 3 7 -0.000060902 -0.000112570 0.000001146 4 6 0.000000960 0.000001226 0.000008717 5 6 0.000019231 0.000085123 0.000008156 6 6 -0.001346311 0.007078341 0.000415807 7 6 0.004778266 0.001583425 -0.000061261 8 14 -0.000071304 -0.000010856 -0.000020647 9 6 -0.000020601 0.000019654 0.000001832 10 6 0.000005105 0.000009582 -0.000002425 11 6 -0.000001919 -0.000039172 -0.000020691 12 14 -0.003126067 -0.002989908 0.000087548 13 6 0.000117054 0.000008874 0.000022000 14 6 -0.000061329 -0.000004379 -0.000035294 15 6 0.000009040 0.000050552 -0.000187799 16 6 0.000061010 0.000030794 0.000002465 17 1 0.000022183 0.000002233 0.000032731 18 1 0.000007131 0.000005575 -0.000013011 19 1 0.000003632 -0.000005842 0.000007705 20 1 -0.000022173 0.000039032 0.000018514 21 1 -0.000019332 0.000025443 0.000015785 22 1 0.000011827 0.000001500 0.000006089 23 1 -0.000014627 -0.000037889 0.000000325 24 1 -0.000013379 0.000055019 -0.000024389 25 1 0.000016281 0.000003216 -0.000005738 26 1 -0.000007771 0.000015195 0.000009632 27 1 -0.000032331 0.000019424 0.000021296 28 1 0.000004267 -0.000009850 -0.000025111 29 1 0.000012101 -0.000030791 -0.000000258 30 1 0.000013204 -0.000018824 0.000030614 31 1 -0.000000736 0.000002759 0.000000110 32 1 0.000007441 0.000005350 -0.000009714 33 1 0.000008904 -0.000015125 0.000032448 34 1 0.000000324 0.000001995 -0.000010532 35 1 -0.000005510 -0.000015916 0.000013325 36 1 -0.000006861 0.000014174 -0.000006527 37 1 -0.000055430 -0.000032855 -0.000064259 38 1 0.000102510 0.000154925 0.000030552 39 1 -0.000052920 0.000014607 0.000046314 40 1 -0.000035859 -0.000019367 0.000004223 41 1 0.000004413 0.000029504 -0.000006300 42 1 0.000014643 -0.000008122 0.000006499 ------------------------------------------------------------------- Cartesian Forces: Max 0.007078341 RMS 0.001023573 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000035( 1) 3 N 2 0.000014( 2) 1 0.000109( 42) 4 C 3 -0.000019( 3) 2 0.000115( 43) 1 0.000613( 82) 0 5 C 4 -0.000027( 4) 3 0.000012( 44) 2 0.000268( 83) 0 6 C 1 0.000017( 5) 2 0.000094( 45) 3 0.000586( 84) 0 7 C 6 0.000093( 6) 1 0.000033( 46) 2 0.000206( 85) 0 8 Si 7 -0.000022( 7) 6 0.000148( 47) 1 0.000382( 86) 0 9 C 8 0.000028( 8) 7 0.000139( 48) 6 -0.000151( 87) 0 10 C 8 -0.000006( 9) 7 0.000171( 49) 6 0.000185( 88) 0 11 C 8 -0.000001( 10) 7 -0.000384( 50) 6 0.000125( 89) 0 12 Si 7 -0.000027( 11) 6 -0.000114( 51) 1 0.013568( 90) 0 13 C 12 -0.000055( 12) 7 0.000262( 52) 6 0.000273( 91) 0 14 C 12 0.000018( 13) 7 -0.000097( 53) 6 0.000212( 92) 0 15 C 12 -0.000029( 14) 7 0.000008( 54) 6 -0.000603( 93) 0 16 C 3 0.000006( 15) 2 0.000136( 55) 1 0.000002( 94) 0 17 H 1 -0.000035( 16) 2 -0.000036( 56) 3 0.000004( 95) 0 18 H 2 -0.000013( 17) 1 -0.000015( 57) 6 -0.000010( 96) 0 19 H 4 0.000007( 18) 3 -0.000009( 58) 2 0.000011( 97) 0 20 H 5 -0.000027( 19) 4 -0.000015( 59) 3 -0.000070( 98) 0 21 H 7 0.000006( 20) 6 -0.000035( 60) 1 0.000060( 99) 0 22 H 9 -0.000001( 21) 8 0.000000( 61) 7 -0.000026( 100) 0 23 H 9 -0.000007( 22) 8 -0.000028( 62) 7 -0.000072( 101) 0 24 H 9 -0.000006( 23) 8 0.000052( 63) 7 -0.000106( 102) 0 25 H 10 0.000004( 24) 8 -0.000008( 64) 7 0.000032( 103) 0 26 H 10 0.000003( 25) 8 -0.000009( 65) 7 0.000036( 104) 0 27 H 10 -0.000040( 26) 8 0.000033( 66) 7 0.000011( 105) 0 28 H 11 -0.000004( 27) 8 0.000009( 67) 7 -0.000052( 106) 0 29 H 11 0.000021( 28) 8 -0.000012( 68) 7 -0.000047( 107) 0 30 H 11 0.000035( 29) 8 -0.000019( 69) 7 0.000023( 108) 0 31 H 13 -0.000002( 30) 12 0.000002( 70) 7 -0.000002( 109) 0 32 H 13 0.000011( 31) 12 0.000012( 71) 7 0.000010( 110) 0 33 H 13 -0.000018( 32) 12 -0.000062( 72) 7 -0.000021( 111) 0 34 H 14 0.000003( 33) 12 -0.000013( 73) 7 -0.000016( 112) 0 35 H 14 0.000004( 34) 12 0.000040( 74) 7 -0.000015( 113) 0 36 H 14 -0.000009( 35) 12 -0.000020( 75) 7 0.000021( 114) 0 37 H 15 -0.000053( 36) 12 -0.000116( 76) 7 0.000090( 115) 0 38 H 15 0.000182( 37) 12 0.000098( 77) 7 0.000027( 116) 0 39 H 15 -0.000067( 38) 12 -0.000037( 78) 7 -0.000034( 117) 0 40 H 16 -0.000003( 39) 3 0.000014( 79) 2 0.000078( 118) 0 41 H 16 -0.000002( 40) 3 -0.000012( 80) 2 0.000058( 119) 0 42 H 16 -0.000001( 41) 3 0.000013( 81) 2 0.000032( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.013568238 RMS 0.001245505 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 13 out of a maximum of 130 on scan point 11 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 3 4 5 6 7 8 9 10 11 12 13 Trust test= 9.06D-01 RLast= 6.30D-02 DXMaxT set to 2.00D-01 Eigenvalues --- 0.00133 0.00324 0.00434 0.00693 0.00733 Eigenvalues --- 0.00914 0.01354 0.02132 0.03595 0.04099 Eigenvalues --- 0.05140 0.06798 0.07669 0.07743 0.07854 Eigenvalues --- 0.07998 0.08066 0.08203 0.08271 0.08404 Eigenvalues --- 0.08511 0.08897 0.09223 0.09331 0.09693 Eigenvalues --- 0.09934 0.10703 0.13096 0.13209 0.16047 Eigenvalues --- 0.16967 0.17711 0.17816 0.18319 0.18683 Eigenvalues --- 0.18732 0.19368 0.19634 0.19899 0.20105 Eigenvalues --- 0.20560 0.21043 0.21354 0.21810 0.22274 Eigenvalues --- 0.23121 0.24363 0.26566 0.28280 0.28460 Eigenvalues --- 0.29916 0.30129 0.30274 0.30693 0.31144 Eigenvalues --- 0.31499 0.31646 0.31737 0.32332 0.32491 Eigenvalues --- 0.32697 0.33108 0.33229 0.33668 0.33805 Eigenvalues --- 0.33898 0.34106 0.34235 0.34847 0.35099 Eigenvalues --- 0.35139 0.36040 0.36171 0.36404 0.37622 Eigenvalues --- 0.38114 0.38337 0.38367 0.38405 0.38416 Eigenvalues --- 0.38455 0.38502 0.38528 0.38584 0.38611 Eigenvalues --- 0.38663 0.38759 0.38982 0.39200 0.39289 Eigenvalues --- 0.39472 0.39556 0.39875 0.40262 0.40639 Eigenvalues --- 0.40811 0.41166 0.41249 0.41316 0.41614 Eigenvalues --- 0.42659 0.43791 0.44861 0.46599 0.47270 Eigenvalues --- 0.49211 0.50073 0.51843 0.54259 0.56262 Eigenvalues --- 0.58914 0.61758 0.67975 0.76381 0.83999 Eigenvalues --- 0.99004 2.12090 3.47251 24.156201000.00000 RFO step: Lambda=-5.19566028D-06. Quartic linear search produced a step of -0.09709. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.56822 0.00004 -0.00001 0.00010 0.00009 2.56831 r2 2.55000 0.00001 0.00002 -0.00009 -0.00008 2.54993 r3 2.53902 -0.00002 -0.00002 0.00008 0.00005 2.53908 r4 2.57774 -0.00003 0.00001 -0.00003 -0.00002 2.57772 r5 2.66159 0.00002 0.00003 -0.00011 -0.00008 2.66151 r6 2.81651 0.00009 0.00002 0.00052 0.00054 2.81705 r7 3.70026 -0.00002 0.00003 0.00004 0.00007 3.70033 r8 3.56315 0.00003 0.00001 0.00002 0.00003 3.56318 r9 3.54979 -0.00001 0.00001 -0.00010 -0.00009 3.54970 r10 3.55282 0.00000 0.00000 0.00007 0.00007 3.55289 r11 3.66665 -0.00003 0.00003 -0.00028 -0.00026 3.66639 r12 3.55124 -0.00005 -0.00002 0.00000 -0.00002 3.55122 r13 3.55975 0.00002 0.00001 0.00002 0.00003 3.55978 r14 3.56700 -0.00003 -0.00002 -0.00009 -0.00011 3.56690 r15 2.82376 0.00001 0.00000 0.00004 0.00003 2.82379 r16 2.02005 -0.00004 -0.00001 -0.00004 -0.00005 2.01999 r17 2.02099 -0.00001 0.00000 -0.00004 -0.00003 2.02096 r18 2.01986 0.00001 0.00000 0.00003 0.00002 2.01988 r19 2.01491 -0.00003 -0.00001 -0.00004 -0.00005 2.01487 r20 2.06397 0.00001 -0.00001 0.00002 0.00000 2.06397 r21 2.05692 0.00000 0.00000 0.00000 0.00000 2.05692 r22 2.05408 -0.00001 0.00001 0.00005 0.00005 2.05413 r23 2.05526 -0.00001 0.00000 -0.00002 -0.00003 2.05523 r24 2.05719 0.00000 0.00000 0.00001 0.00001 2.05721 r25 2.05638 0.00000 0.00000 0.00002 0.00002 2.05641 r26 2.04921 -0.00004 -0.00001 -0.00002 -0.00003 2.04917 r27 2.05694 0.00000 0.00000 0.00000 0.00000 2.05694 r28 2.05267 0.00002 0.00000 -0.00007 -0.00007 2.05260 r29 2.05562 0.00004 0.00000 0.00007 0.00007 2.05569 r30 2.05698 0.00000 0.00000 -0.00001 -0.00001 2.05697 r31 2.05337 0.00001 0.00000 0.00002 0.00002 2.05339 r32 2.05435 -0.00002 -0.00001 0.00000 -0.00001 2.05434 r33 2.05616 0.00000 0.00000 -0.00001 -0.00001 2.05615 r34 2.05589 0.00000 0.00000 0.00001 0.00001 2.05590 r35 2.05680 -0.00001 0.00000 -0.00002 -0.00002 2.05678 r36 2.05420 -0.00005 -0.00002 -0.00004 -0.00006 2.05414 r37 2.05055 0.00018 0.00003 0.00020 0.00024 2.05078 r38 2.05835 -0.00007 -0.00002 -0.00009 -0.00011 2.05825 r39 2.04009 0.00000 0.00000 0.00000 0.00000 2.04009 r40 2.03676 0.00000 -0.00001 0.00000 0.00000 2.03676 r41 2.03914 0.00000 0.00001 -0.00003 -0.00002 2.03912 a1 2.11840 0.00011 0.00000 0.00000 0.00001 2.11841 a2 2.08501 0.00012 0.00000 -0.00001 -0.00001 2.08500 a3 2.12326 0.00001 0.00000 0.00001 0.00002 2.12328 a4 2.10949 0.00009 0.00000 -0.00001 -0.00001 2.10948 a5 2.10695 0.00003 -0.00002 -0.00006 -0.00008 2.10687 a6 1.90756 0.00015 -0.00015 0.00038 0.00023 1.90779 a7 1.90086 0.00014 -0.00012 0.00055 0.00043 1.90129 a8 1.88611 0.00017 0.00014 -0.00014 0.00000 1.88611 a9 1.94780 -0.00038 0.00000 -0.00014 -0.00014 1.94766 a10 2.01086 -0.00011 -0.00002 -0.00055 -0.00057 2.01028 a11 1.89961 0.00026 0.00017 -0.00007 0.00010 1.89971 a12 1.85095 -0.00010 -0.00007 0.00005 -0.00002 1.85093 a13 2.00279 0.00001 0.00013 0.00027 0.00040 2.00319 a14 2.08547 0.00014 -0.00007 0.00046 0.00039 2.08586 a15 2.07655 -0.00004 -0.00002 -0.00013 -0.00015 2.07640 a16 2.13020 -0.00001 0.00001 -0.00008 -0.00007 2.13014 a17 2.03802 -0.00001 0.00001 -0.00006 -0.00005 2.03796 a18 2.07000 -0.00001 -0.00002 -0.00004 -0.00006 2.06994 a19 1.88156 -0.00004 0.00005 -0.00033 -0.00029 1.88128 a20 1.90214 0.00000 0.00004 0.00004 0.00007 1.90221 a21 1.96924 -0.00003 -0.00006 -0.00036 -0.00042 1.96882 a22 1.96291 0.00005 0.00003 0.00027 0.00030 1.96321 a23 1.90777 -0.00001 -0.00006 0.00018 0.00012 1.90790 a24 1.94893 -0.00001 0.00007 -0.00048 -0.00041 1.94851 a25 1.97977 0.00003 0.00000 0.00024 0.00024 1.98001 a26 1.90513 0.00001 -0.00002 -0.00010 -0.00011 1.90502 a27 1.97079 -0.00001 -0.00005 0.00029 0.00024 1.97103 a28 1.96164 -0.00002 0.00007 -0.00018 -0.00011 1.96153 a29 1.90134 0.00000 -0.00004 0.00004 0.00000 1.90134 a30 1.97149 0.00001 0.00000 0.00043 0.00044 1.97193 a31 1.96324 -0.00006 0.00002 -0.00045 -0.00043 1.96281 a32 1.93224 -0.00001 0.00000 0.00009 0.00009 1.93233 a33 1.94848 0.00004 -0.00003 -0.00029 -0.00032 1.94816 a34 1.95434 -0.00002 0.00003 0.00017 0.00019 1.95453 a35 1.96409 -0.00012 -0.00016 -0.00151 -0.00167 1.96242 a36 1.99635 0.00010 0.00033 0.00217 0.00250 1.99885 a37 1.87992 -0.00004 -0.00016 -0.00063 -0.00080 1.87912 a38 1.90525 0.00001 -0.00001 0.00006 0.00005 1.90529 a39 1.89973 -0.00001 -0.00001 -0.00003 -0.00004 1.89969 a40 1.90308 0.00001 0.00002 -0.00001 0.00001 1.90309 d1 0.00724 0.00061 -0.00001 0.00029 0.00028 0.00752 d2 -0.00962 0.00027 0.00004 -0.00006 -0.00002 -0.00964 d3 0.01294 0.00059 0.00002 0.00036 0.00039 0.01332 d4 3.20078 0.00021 0.00006 0.00029 0.00036 3.20114 d6 5.72336 -0.00015 -0.00110 0.00501 0.00392 5.72727 d7 3.66996 0.00018 -0.00102 0.00505 0.00403 3.67399 d8 1.52959 0.00013 -0.00102 0.00550 0.00448 1.53407 d10 3.13558 0.00027 0.00040 0.00007 0.00048 3.13606 d11 1.07491 0.00021 0.00040 0.00041 0.00080 1.07572 d12 5.27341 -0.00060 0.00023 -0.00214 -0.00192 5.27150 d13 3.13160 0.00000 0.00020 -0.00031 -0.00011 3.13150 d14 3.14350 0.00000 0.00000 -0.00011 -0.00011 3.14339 d15 3.15003 -0.00001 -0.00002 0.00012 0.00010 3.15014 d16 3.13005 0.00001 0.00004 -0.00012 -0.00008 3.12997 d17 3.12848 -0.00007 -0.00003 -0.00044 -0.00047 3.12801 d18 5.95187 0.00006 0.00036 0.00003 0.00040 5.95227 d19 3.24174 -0.00003 0.00119 -0.00577 -0.00458 3.23716 d20 1.16758 -0.00007 0.00119 -0.00564 -0.00445 1.16312 d21 5.30978 -0.00011 0.00122 -0.00561 -0.00439 5.30539 d22 3.01566 0.00003 -0.00128 0.01159 0.01031 3.02597 d23 0.95118 0.00004 -0.00128 0.01171 0.01044 0.96162 d24 5.10399 0.00001 -0.00133 0.01185 0.01051 5.11450 d25 3.20654 -0.00005 0.00014 -0.00530 -0.00516 3.20137 d26 1.12997 -0.00005 0.00019 -0.00532 -0.00513 1.12485 d27 5.27415 0.00002 0.00018 -0.00536 -0.00518 5.26898 d28 3.33005 0.00000 0.00073 -0.00198 -0.00125 3.32880 d29 1.25671 0.00001 0.00074 -0.00236 -0.00161 1.25510 d30 5.40059 -0.00002 0.00071 -0.00239 -0.00168 5.39892 d31 3.12528 -0.00002 0.00086 -0.00018 0.00068 3.12596 d32 1.03987 -0.00001 0.00087 -0.00009 0.00078 1.04066 d33 5.21252 0.00002 0.00090 0.00022 0.00111 5.21364 d34 1.36650 0.00009 -0.00083 0.00159 0.00076 1.36726 d35 -0.80947 0.00003 -0.00093 0.00119 0.00026 -0.80921 d36 3.40651 -0.00003 -0.00112 -0.00034 -0.00146 3.40506 d37 -1.19745 0.00008 0.00234 -0.00538 -0.00304 -1.20049 d38 2.99410 0.00006 0.00243 -0.00563 -0.00321 2.99089 d39 0.91184 0.00003 0.00238 -0.00556 -0.00318 0.90866 d5 7.88872 0.00038 0.00031 0.00009 0.00039 7.88912 d9 3.92699 0.01357 0.00000 0.00000 0.00000 3.92699 Item Value Threshold Converged? Maximum Force 0.000613 0.002500 YES RMS Force 0.000131 0.001667 YES Maximum Displacement 0.010514 0.010000 NO RMS Displacement 0.002192 0.006667 YES Predicted change in Energy=-2.862917D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.359090( 1) 3 3 N 2 1.349362( 2) 1 121.376( 42) 4 4 C 3 1.343621( 3) 2 119.462( 43) 1 0.431( 82) 0 5 5 C 4 1.364069( 4) 3 121.655( 44) 2 -0.552( 83) 0 6 6 C 1 1.408410( 5) 2 120.864( 45) 3 0.763( 84) 0 7 7 C 6 1.490719( 6) 1 120.715( 46) 2 183.412( 85) 0 8 8 Si 7 1.958131( 7) 6 109.308( 47) 1 452.013( 86) 0 9 9 C 8 1.885553( 8) 7 108.936( 48) 6 328.149( 87) 0 10 10 C 8 1.878419( 9) 7 108.066( 49) 6 210.504( 88) 0 11 11 C 8 1.880107( 10) 7 111.593( 50) 6 87.896( 89) 0 12 12 Si 7 1.940171( 11) 6 115.181( 51) 1 225.000( 90) 0 13 13 C 12 1.879222( 12) 7 108.845( 52) 6 179.683( 91) 0 14 14 C 12 1.883752( 13) 7 106.050( 53) 6 61.634( 92) 0 15 15 C 12 1.887522( 14) 7 114.775( 54) 6 302.034( 93) 0 16 16 C 3 1.494285( 15) 2 119.511( 55) 1 179.422( 94) 0 17 17 H 1 1.068934( 16) 2 118.969( 56) 3 180.103( 95) 0 18 18 H 2 1.069444( 17) 1 122.048( 57) 6 180.490( 96) 0 19 19 H 4 1.068875( 18) 3 116.767( 58) 2 179.334( 97) 0 20 20 H 5 1.066222( 19) 4 118.599( 59) 3 179.222( 98) 0 21 21 H 7 1.092205( 20) 6 107.789( 60) 1 341.040( 99) 0 22 22 H 9 1.088473( 21) 8 108.989( 61) 7 185.475(100) 0 23 23 H 9 1.086999( 22) 8 112.805( 62) 7 66.642(101) 0 24 24 H 9 1.087583( 23) 8 112.484( 63) 7 303.976(102) 0 25 25 H 10 1.088626( 24) 8 109.314( 64) 7 173.375(103) 0 26 26 H 10 1.088203( 25) 8 111.642( 65) 7 55.097(104) 0 27 27 H 10 1.084377( 26) 8 113.446( 66) 7 293.040(105) 0 28 28 H 11 1.088488( 27) 8 109.150( 67) 7 183.425(106) 0 29 29 H 11 1.086188( 28) 8 112.931( 68) 7 64.449(107) 0 30 30 H 11 1.087824( 29) 8 112.387( 69) 7 301.890(108) 0 31 31 H 13 1.088502( 30) 12 108.939( 70) 7 190.726(109) 0 32 32 H 13 1.086609( 31) 12 112.983( 71) 7 71.912(110) 0 33 33 H 13 1.087112( 32) 12 112.461( 72) 7 309.335(111) 0 34 34 H 14 1.088068( 33) 12 110.714( 73) 7 179.104(112) 0 35 35 H 14 1.087937( 34) 12 111.621( 74) 7 59.625(113) 0 36 36 H 14 1.088403( 35) 12 111.986( 75) 7 298.719(114) 0 37 37 H 15 1.087003( 36) 12 112.438( 76) 7 78.338(115) 0 38 38 H 15 1.085228( 37) 12 114.526( 77) 7 -46.364(116) 0 39 39 H 15 1.089178( 38) 12 107.666( 78) 7 195.095(117) 0 40 40 H 16 1.079571( 39) 3 109.165( 79) 2 -68.783(118) 0 41 41 H 16 1.077807( 40) 3 108.844( 80) 2 171.365(119) 0 42 42 H 16 1.079056( 41) 3 109.039( 81) 2 52.062(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.359090 3 7 0 1.152047 0.000000 2.061633 4 6 0 2.325333 0.008793 1.406926 5 6 0 2.384698 0.006582 0.044152 6 6 0 1.208850 -0.016105 -0.722525 7 6 0 1.207141 0.060199 -2.211289 8 14 0 1.352193 1.933168 -2.763760 9 6 0 0.500420 3.018055 -1.478141 10 6 0 0.449896 2.129547 -4.399533 11 6 0 3.146732 2.475456 -2.906434 12 14 0 2.392125 -1.190535 -3.103331 13 6 0 2.242668 -0.948873 -4.960947 14 6 0 1.783618 -2.910215 -2.633285 15 6 0 4.208751 -1.047291 -2.611308 16 6 0 1.103452 0.013129 3.555070 17 1 0 -0.935192 0.001680 -0.517720 18 1 0 -0.906455 0.004331 1.926567 19 1 0 3.210659 0.019502 2.005738 20 1 0 3.341928 0.026604 -0.425038 21 1 0 0.209337 -0.216862 -2.558471 22 1 0 0.494883 4.047657 -1.831214 23 1 0 1.009553 3.011979 -0.517769 24 1 0 -0.536080 2.732515 -1.313910 25 1 0 0.416189 3.184058 -4.667819 26 1 0 -0.579729 1.783480 -4.333996 27 1 0 0.925004 1.603577 -5.220204 28 1 0 3.180988 3.534571 -3.155247 29 1 0 3.687837 1.946996 -3.686011 30 1 0 3.692516 2.351176 -1.973678 31 1 0 2.753865 -1.766548 -5.465845 32 1 0 2.699743 -0.025750 -5.306845 33 1 0 1.209629 -0.959476 -5.299371 34 1 0 2.390982 -3.676964 -3.109831 35 1 0 0.754427 -3.070958 -2.947190 36 1 0 1.833424 -3.080690 -1.559471 37 1 0 4.417365 -1.516584 -1.653278 38 1 0 4.591432 -0.031964 -2.591664 39 1 0 4.795436 -1.589612 -3.351577 40 1 0 0.728080 0.968644 3.889073 41 1 0 2.099253 -0.141962 3.937161 42 1 0 0.460998 -0.785095 3.893380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359090 0.000000 3 N 2.361682 1.349362 0.000000 4 C 2.717847 2.325841 1.343621 0.000000 5 C 2.385116 2.723213 2.364255 1.364069 0.000000 6 C 1.408410 2.407218 2.784784 2.404520 1.403897 7 C 2.520042 3.769405 4.273700 3.787410 2.544902 8 Si 3.633722 4.750101 5.202078 4.695194 3.558395 9 C 3.397643 4.172404 4.697155 4.550777 3.864822 10 C 4.908489 6.156225 6.839199 6.459863 5.291198 11 C 4.947440 5.850171 5.898164 5.036288 3.921988 12 Si 4.095156 5.201234 5.443530 4.667470 3.367461 13 C 5.526384 6.772945 7.169829 6.440013 5.097459 14 C 4.311013 5.252590 5.559720 5.013718 4.004706 15 C 5.062542 5.880005 5.681253 4.561665 3.389585 16 C 3.722405 2.457663 1.494285 2.471342 3.737403 17 H 1.068934 2.096903 3.318076 3.786203 3.367105 18 H 2.129164 1.069444 2.062933 3.273301 3.791462 19 H 3.785723 3.275190 2.059463 1.068875 2.128427 20 H 3.368954 3.788444 3.313581 2.095203 1.066222 21 H 2.576164 3.929139 4.720284 4.500303 3.399378 22 H 4.470099 5.177497 5.654171 5.490767 4.839286 23 H 3.218587 3.689690 3.968077 3.801954 3.352491 24 H 3.079022 3.859915 4.659474 4.796800 4.219714 25 H 5.665684 6.828987 7.480991 7.115453 6.014487 26 H 4.722331 5.994007 6.861773 6.674361 5.577937 27 H 5.538738 6.834779 7.459769 6.958672 5.691621 28 H 5.706790 6.556761 6.620092 5.828952 4.828761 29 H 5.565753 6.545531 6.576962 5.617033 4.401987 30 H 4.801886 5.501822 5.316554 4.334101 3.358444 31 H 6.370238 7.568633 7.896166 7.111291 5.800029 32 H 5.954148 7.191937 7.529308 6.724292 5.360360 33 H 5.519704 6.835122 7.423495 6.867078 5.555834 34 H 5.376607 6.261638 6.465219 5.830112 4.849346 35 H 4.322716 5.342657 5.888734 5.559760 4.590987 36 H 3.909481 4.622779 4.802844 4.311193 3.522323 37 H 4.954439 5.557652 5.173286 4.008519 3.055002 38 H 5.272475 6.057287 5.786498 4.596258 3.437831 39 H 6.062684 6.907492 6.715950 5.594610 4.459872 40 H 4.073483 2.805207 2.111293 3.103802 4.295738 41 H 4.464107 3.327682 2.105934 2.544784 3.906285 42 H 3.998412 2.692865 2.109318 3.207562 4.375378 6 7 8 9 10 6 C 0.000000 7 C 1.490719 0.000000 8 Si 2.826102 1.958131 0.000000 9 C 3.206080 3.128237 1.885553 0.000000 10 C 4.324375 3.105484 1.878419 3.053937 0.000000 11 C 3.838323 3.174697 1.880107 3.055716 3.101922 12 Si 2.906487 1.940171 3.309727 4.892036 4.058982 13 C 4.461285 3.106632 3.731855 5.558946 3.606367 14 C 3.515286 3.055122 4.864310 6.174572 5.504329 15 C 3.691918 3.224316 4.131139 5.618080 5.236319 16 C 4.278993 5.767483 6.608784 5.892914 8.257243 17 H 2.153875 2.731518 3.742656 3.475904 4.638400 18 H 3.390077 4.646747 5.551673 4.759608 6.809976 19 H 3.384070 4.668946 5.464808 5.336115 7.287084 20 H 2.154146 2.783727 3.614368 4.258165 5.346291 21 H 2.100006 1.092205 2.443541 3.422941 2.992158 22 H 4.272365 4.068364 2.464890 1.088473 3.205844 23 H 3.041535 3.408820 2.515097 1.086999 4.019950 24 H 3.308992 3.314420 2.511293 1.087583 3.294964 25 H 5.141468 4.051992 2.462979 3.195105 1.088626 26 H 4.413643 3.266266 2.494067 3.293449 1.088203 27 H 4.788847 3.393404 2.515003 4.022941 1.084377 28 H 4.734423 4.105896 2.462162 3.203891 3.313790 29 H 4.333750 3.447993 2.511169 4.022621 3.320647 30 H 3.652123 3.388528 2.505209 3.298448 4.055672 31 H 5.286796 4.039987 4.791018 6.623611 4.650252 32 H 4.820668 3.437690 3.481455 5.362904 3.245046 33 H 4.673058 3.252076 3.849291 5.561073 3.305898 34 H 4.527533 4.021846 5.715981 7.145622 6.256733 35 H 3.806279 3.248176 5.043040 6.268867 5.408076 36 H 3.237631 3.268376 5.178868 6.243252 6.093166 37 H 3.662282 3.619828 4.746498 5.994671 6.047892 38 H 3.864685 3.406846 3.792629 5.222923 5.009275 39 H 4.717143 4.110716 4.960991 6.571720 5.814986 40 H 4.740011 6.186209 6.751297 5.749687 8.374131 41 H 4.745665 6.216122 7.054545 6.470508 8.796624 42 H 4.738904 6.207917 7.245736 6.581697 8.790203 11 12 13 14 15 11 C 0.000000 12 Si 3.748025 0.000000 13 C 4.094433 1.879222 0.000000 14 C 5.562206 1.883752 3.078247 0.000000 15 C 3.691170 1.887522 3.065286 3.058144 0.000000 16 C 7.210345 6.887945 8.645566 6.877812 6.985097 17 H 5.337380 4.379247 5.544782 4.510729 5.651867 18 H 6.774414 6.132553 7.633048 6.043452 6.918349 19 H 5.492289 5.313829 7.099963 5.669235 4.842660 20 H 3.491748 3.091409 4.768061 3.991190 2.585422 21 H 3.999743 2.451424 3.231435 3.120594 4.085061 22 H 3.264999 5.714584 6.149414 7.121526 6.352941 23 H 3.249787 5.124233 6.078713 6.336164 5.576330 24 H 4.020611 5.212172 5.880045 6.241966 6.203515 25 H 3.325726 5.048664 4.528031 6.568816 6.042936 26 H 4.050096 4.380779 3.978033 5.523459 5.823270 27 H 3.324121 3.800086 2.884172 5.272920 4.961496 28 H 1.088488 4.790786 4.923644 6.615161 4.727116 29 H 1.086188 3.444196 3.478510 5.322291 3.223677 30 H 1.087824 3.938382 4.681470 5.635709 3.496091 31 H 4.969861 2.458479 1.088502 3.205114 3.283658 32 H 3.495397 2.511339 1.086609 4.038236 3.253702 33 H 4.612730 2.504851 1.087112 3.353037 4.028416 34 H 6.202000 2.486438 3.300169 1.088068 3.235427 35 H 6.040487 2.498484 3.282274 1.087937 4.017512 36 H 5.865991 2.503665 4.035117 1.088403 3.298978 37 H 4.372790 2.512083 3.999035 3.136757 1.087003 38 H 2.910909 2.537921 3.459902 4.021179 1.085228 39 H 4.409212 2.448834 3.085003 3.366153 1.089178 40 H 7.368804 7.504986 9.181161 7.661649 7.644215 41 H 7.401546 7.124171 8.935771 7.136779 6.939168 42 H 8.005113 7.269636 9.033288 6.990194 7.511682 16 17 18 19 20 16 C 0.000000 17 H 4.554538 0.000000 18 H 2.586856 2.444458 0.000000 19 H 2.615491 4.853477 4.117903 0.000000 20 H 4.566423 4.278197 4.855852 2.434329 0.000000 21 H 6.182856 2.349972 4.627038 5.467706 3.797886 22 H 6.757205 4.487796 5.695011 6.190612 5.123657 23 H 5.058650 3.583843 4.323403 4.490866 3.789596 24 H 5.812924 2.872397 4.252159 5.693729 4.811548 25 H 8.839854 5.401581 7.439488 7.896825 6.044059 26 H 8.258608 4.226716 6.516654 7.594136 5.809128 27 H 8.920022 5.304692 7.549051 7.742594 5.596605 28 H 7.857802 6.031650 7.415835 6.244386 4.448120 29 H 7.927934 5.932514 7.508828 6.028179 3.800197 30 H 6.537336 5.390327 6.470713 4.637310 2.815107 31 H 9.341735 6.420258 8.436926 7.695661 5.382467 32 H 9.004620 6.012422 8.082562 7.330549 4.924142 33 H 8.908331 5.328064 7.590844 7.637221 5.410931 34 H 7.726281 5.595971 7.056226 6.364337 4.672133 35 H 7.205053 4.265939 5.997452 6.333681 4.759338 36 H 6.021885 4.272175 5.401550 4.921248 3.635629 37 H 6.359947 5.678422 6.593294 4.147783 2.246457 38 H 7.067558 5.903045 7.116354 4.800551 2.501791 39 H 7.993828 6.588099 7.931646 5.813913 3.645472 40 H 1.079571 4.808463 2.730024 3.257456 5.131394 41 H 1.077807 5.392073 3.619139 2.234209 4.538881 42 H 1.079056 4.693204 2.522196 3.430919 5.254270 21 22 23 24 25 21 H 0.000000 22 H 4.335500 0.000000 23 H 3.902592 1.750043 0.000000 24 H 3.286852 1.749311 1.760943 0.000000 25 H 4.007292 2.966197 4.195784 3.515596 0.000000 26 H 2.788635 3.541922 4.312612 3.165990 1.750688 27 H 3.303180 4.200451 4.909546 4.320694 1.749840 28 H 4.822872 3.038335 3.456085 4.224974 3.170938 29 H 4.248952 4.248294 4.283124 4.907685 3.632898 30 H 4.366846 3.622596 3.123239 4.296712 4.322778 31 H 4.162809 7.219316 7.096506 6.950098 5.532637 32 H 3.713786 5.790860 5.917752 5.832847 3.990719 33 H 3.010747 6.132729 6.219020 5.706329 4.265827 34 H 4.127454 8.056043 7.305415 7.271481 7.307582 35 H 2.931568 7.210232 6.555097 6.165493 6.496167 36 H 3.440519 7.258021 6.235746 6.282372 7.135646 37 H 4.496238 6.810162 5.780177 6.535031 6.869709 38 H 4.386120 5.831235 5.137751 5.963755 5.664439 39 H 4.852398 7.251555 6.598334 7.159464 6.610462 40 H 6.576119 6.500491 4.865665 5.637408 8.844531 41 H 6.765399 7.307603 5.566075 6.540745 9.377675 42 H 6.481712 7.491837 5.846103 6.362673 9.436647 26 27 28 29 30 26 H 0.000000 27 H 1.755548 0.000000 28 H 4.312628 3.616940 0.000000 29 H 4.319577 3.178826 1.749000 0.000000 30 H 4.913803 4.331047 1.748768 1.759394 0.000000 31 H 4.999663 3.842240 5.798548 4.222620 5.480141 32 H 3.869714 2.410790 4.187703 2.737729 4.212526 33 H 3.414317 2.580023 5.355370 4.146327 5.308991 34 H 6.335626 5.872553 7.254820 5.800236 6.270830 35 H 5.221951 5.200669 7.040205 5.859233 6.243367 36 H 6.097660 6.014030 6.937154 5.765297 5.756124 37 H 6.561069 5.886846 5.412828 4.081740 3.948117 38 H 5.750867 4.798637 3.876487 2.435233 2.620937 39 H 6.421471 5.354294 5.376080 3.721050 4.317968 40 H 8.366193 9.133501 7.888167 8.191412 6.713503 41 H 8.904848 9.395909 8.061594 8.062264 6.610011 42 H 8.681613 9.432840 8.702930 8.678939 7.396031 31 32 33 34 35 31 H 0.000000 32 H 1.748882 0.000000 33 H 1.750356 1.758505 0.000000 34 H 3.054862 4.272420 3.684348 0.000000 35 H 3.470283 4.315729 3.193481 1.752714 0.000000 36 H 4.223026 4.911821 4.344597 1.752150 1.757866 37 H 4.167179 4.303645 4.888142 3.300760 4.184184 38 H 3.827055 3.309189 4.430412 4.289114 4.907595 39 H 2.944392 3.265068 4.129042 3.193255 4.322923 40 H 9.954877 9.457335 9.400906 8.563386 7.940628 41 H 9.564744 9.264218 9.315218 7.889324 7.601438 42 H 9.685845 9.499090 9.224832 7.818740 7.218356 36 37 38 39 40 36 H 0.000000 37 H 3.021916 0.000000 38 H 4.238722 1.764926 0.000000 39 H 3.769413 1.741404 1.745093 0.000000 40 H 6.877901 7.106676 7.610957 8.689941 0.000000 41 H 6.238569 6.206145 6.989178 7.905112 1.765185 42 H 6.073458 6.852250 7.725509 8.480802 1.773965 41 42 41 H 0.000000 42 H 1.760516 0.000000 Interatomic angles: C1-C2-N3=121.3757 C2-N3-C4=119.4616 N3-C4-C5=121.6548 C2-C1-C6=120.8644 C1-C6-C7=120.7148 C6-C7-Si8=109.3081 C7-Si8-C9=108.9358 C7-Si8-C10=108.0659 C9-Si8-C10=108.4579 C7-Si8-C11=111.5927 C9-Si8-C11=108.4793 C10-Si8-C11=111.2384 C6-C7-Si12=115.1807 Si8-C7-Si12=116.2092 C7-Si12-C13=108.8453 C7-Si12-C14=106.0504 C13-Si12-C14=109.7772 C7-Si12-C15=114.7746 C13-Si12-C15=108.9329 C14-Si12-C15=108.3688 C2-N3-C16=119.5108 C4-N3-C16=121.0198 C2-C1-H17=118.9688 C6-C1-H17=120.1636 C1-C2-H18=122.0479 N3-C2-H18=116.5758 N3-C4-H19=116.7667 C5-C4-H19=121.5783 C4-C5-H20=118.5988 C6-C7-H21=107.7893 Si8-C7-H21=102.7459 Si12-C7-H21=104.3766 Si8-C9-H22=108.9886 Si8-C9-H23=112.805 H22-C9-H23=107.113 Si8-C9-H24=112.4835 H22-C9-H24=107.0065 H23-C9-H24=108.1498 Si8-C10-H25=109.3144 Si8-C10-H26=111.6416 H25-C10-H26=107.0734 Si8-C10-H27=113.446 H25-C10-H27=107.2713 H26-C10-H27=107.8112 Si8-C11-H28=109.1496 Si8-C11-H29=112.9315 H28-C11-H29=107.0772 Si8-C11-H30=112.3873 H28-C11-H30=106.9403 H29-C11-H30=108.0522 Si12-C13-H31=108.939 Si12-C13-H32=112.9833 H31-C13-H32=107.0357 Si12-C13-H33=112.4605 H31-C13-H33=107.1305 H32-C13-H33=107.9936 Si12-C14-H34=110.7143 Si12-C14-H35=111.6214 H34-C14-H35=107.312 Si12-C14-H36=111.9864 H34-C14-H36=107.2286 H35-C14-H36=107.7469 Si12-C15-H37=112.4382 Si12-C15-H38=114.5258 H37-C15-H38=108.6807 Si12-C15-H39=107.6657 H37-C15-H39=106.3005 H38-C15-H39=106.7506 N3-C16-H40=109.1652 N3-C16-H41=108.8442 H40-C16-H41=109.8117 N3-C16-H42=109.0389 H40-C16-H42=110.5313 H41-C16-H42=109.4201 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.760244 0.283962 -1.354511 2 6 0 -3.097994 0.227847 -1.121271 3 7 0 -3.587842 -0.208133 0.058030 4 6 0 -2.737834 -0.587360 1.027045 5 6 0 -1.386116 -0.554130 0.846945 6 6 0 -0.837822 -0.128297 -0.373288 7 6 0 0.628997 0.005090 -0.603268 8 14 0 1.240665 1.727162 0.100018 9 6 0 -0.149264 2.988927 -0.077060 10 6 0 2.697262 2.296985 -0.940215 11 6 0 1.707530 1.605941 1.917198 12 14 0 1.686096 -1.545640 -0.111291 13 6 0 3.493864 -1.190283 -0.481661 14 6 0 1.077909 -2.957321 -1.200230 15 6 0 1.523045 -2.073821 1.693474 16 6 0 -5.066039 -0.240358 0.274326 17 1 0 -1.414319 0.637275 -2.302206 18 1 0 -3.815137 0.528680 -1.855380 19 1 0 -3.172026 -0.914826 1.947228 20 1 0 -0.756277 -0.854197 1.653228 21 1 0 0.789780 0.112966 -1.678174 22 1 0 0.220648 3.967741 0.222708 23 1 0 -1.005571 2.763740 0.553491 24 1 0 -0.498830 3.081432 -1.102771 25 1 0 2.979352 3.305529 -0.642943 26 1 0 2.444671 2.334567 -1.998029 27 1 0 3.576285 1.671454 -0.831118 28 1 0 1.982453 2.593975 2.281904 29 1 0 2.557600 0.953071 2.093115 30 1 0 0.882139 1.258471 2.534738 31 1 0 4.061773 -2.114233 -0.388744 32 1 0 3.935277 -0.474706 0.206686 33 1 0 3.645901 -0.821288 -1.492868 34 1 0 1.635900 -3.868817 -0.995995 35 1 0 1.203081 -2.731020 -2.256984 36 1 0 0.025807 -3.178580 -1.030685 37 1 0 0.605931 -2.625679 1.883030 38 1 0 1.593725 -1.260880 2.408911 39 1 0 2.342088 -2.757369 1.913104 40 1 0 -5.438835 0.771493 0.325831 41 1 0 -5.271335 -0.752862 1.199994 42 1 0 -5.529602 -0.773403 -0.541354 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5631788 0.3051245 0.2439281 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1427.9693187924 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -1133.67755818 A.U. after 8 cycles Convg = 0.7289D-08 -V/T = 2.0050 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000260031 -0.006078301 -0.000265974 2 6 0.000000265 0.000095305 -0.000009497 3 7 0.000008196 -0.000131555 0.000007845 4 6 0.000004481 0.000022974 -0.000010296 5 6 -0.000014126 -0.000050700 0.000019520 6 6 -0.001352386 0.007380683 0.000293090 7 6 0.004730714 0.001547383 0.000161772 8 14 -0.000059796 -0.000002883 -0.000064637 9 6 0.000057386 0.000016756 0.000043938 10 6 -0.000005153 -0.000030069 -0.000000205 11 6 -0.000008552 -0.000004764 0.000020177 12 14 -0.003082517 -0.002693492 -0.000253616 13 6 -0.000055725 -0.000015021 -0.000003524 14 6 0.000057438 0.000011710 0.000030561 15 6 -0.000022796 -0.000200144 0.000125667 16 6 0.000000448 0.000028246 -0.000002991 17 1 0.000009376 0.000014168 0.000002348 18 1 -0.000001179 -0.000006477 -0.000000301 19 1 -0.000000856 0.000011628 -0.000003787 20 1 0.000011662 0.000021374 -0.000019525 21 1 0.000013778 -0.000015979 -0.000015143 22 1 0.000015018 0.000000641 -0.000000584 23 1 -0.000038441 0.000005051 -0.000003944 24 1 -0.000006378 0.000012453 -0.000032191 25 1 0.000007527 0.000002372 0.000006808 26 1 -0.000001534 0.000007727 0.000002100 27 1 -0.000011833 0.000001688 -0.000001314 28 1 0.000006595 -0.000002459 -0.000000540 29 1 -0.000007382 -0.000029164 -0.000005579 30 1 0.000008008 -0.000014289 0.000008294 31 1 0.000010567 0.000005150 -0.000002727 32 1 0.000002586 0.000007559 0.000022187 33 1 -0.000003136 -0.000010203 -0.000024265 34 1 -0.000007287 -0.000007070 0.000002575 35 1 0.000006451 0.000015517 -0.000006235 36 1 0.000011802 -0.000008622 -0.000000434 37 1 0.000068891 -0.000009560 0.000027424 38 1 -0.000079690 0.000039063 -0.000035508 39 1 -0.000003440 0.000060154 -0.000014133 40 1 -0.000028149 -0.000010081 0.000001170 41 1 -0.000000074 0.000030693 -0.000002828 42 1 0.000019274 -0.000017465 0.000004301 ------------------------------------------------------------------- Cartesian Forces: Max 0.007380683 RMS 0.001035998 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000016( 1) 3 N 2 -0.000003( 2) 1 -0.000064( 42) 4 C 3 0.000008( 3) 2 -0.000067( 43) 1 -0.000020( 82) 0 5 C 4 0.000000( 4) 3 -0.000032( 44) 2 -0.000067( 83) 0 6 C 1 0.000002( 5) 2 -0.000057( 45) 3 -0.000002( 84) 0 7 C 6 -0.000056( 6) 1 0.000149( 46) 2 0.000004( 85) 0 8 Si 7 -0.000031( 7) 6 0.000245( 47) 1 0.000258( 86) 0 9 C 8 0.000013( 8) 7 0.000145( 48) 6 -0.000018( 87) 0 10 C 8 -0.000003( 9) 7 -0.000043( 49) 6 0.000063( 88) 0 11 C 8 -0.000018( 10) 7 -0.000240( 50) 6 0.000012( 89) 0 12 Si 7 -0.000023( 11) 6 0.000035( 51) 1 0.013703( 90) 0 13 C 12 0.000010( 12) 7 -0.000058( 52) 6 -0.000086( 91) 0 14 C 12 -0.000026( 13) 7 0.000085( 53) 6 -0.000190( 92) 0 15 C 12 -0.000017( 14) 7 -0.000082( 54) 6 0.000274( 93) 0 16 C 3 0.000000( 15) 2 -0.000020( 55) 1 0.000002( 94) 0 17 H 1 -0.000009( 16) 2 0.000005( 56) 3 0.000025( 95) 0 18 H 2 0.000001( 17) 1 -0.000002( 57) 6 0.000011( 96) 0 19 H 4 -0.000003( 18) 3 0.000005( 58) 2 -0.000021( 97) 0 20 H 5 0.000019( 19) 4 0.000024( 59) 3 -0.000037( 98) 0 21 H 7 -0.000004( 20) 6 0.000033( 60) 1 -0.000039( 99) 0 22 H 9 0.000001( 21) 8 -0.000015( 61) 7 -0.000025( 100) 0 23 H 9 -0.000022( 22) 8 0.000058( 62) 7 -0.000031( 101) 0 24 H 9 -0.000002( 23) 8 -0.000025( 63) 7 -0.000062( 102) 0 25 H 10 0.000000( 24) 8 -0.000021( 64) 7 0.000006( 103) 0 26 H 10 -0.000001( 25) 8 0.000000( 65) 7 0.000015( 104) 0 27 H 10 -0.000005( 26) 8 0.000020( 66) 7 0.000009( 105) 0 28 H 11 -0.000002( 27) 8 0.000014( 67) 7 -0.000002( 106) 0 29 H 11 0.000015( 28) 8 -0.000046( 68) 7 -0.000028( 107) 0 30 H 11 0.000013( 29) 8 -0.000004( 69) 7 0.000025( 108) 0 31 H 13 0.000002( 30) 12 0.000004( 70) 7 -0.000023( 109) 0 32 H 13 0.000000( 31) 12 -0.000048( 71) 7 -0.000008( 110) 0 33 H 13 0.000011( 32) 12 0.000042( 72) 7 -0.000025( 111) 0 34 H 14 0.000000( 33) 12 0.000021( 73) 7 -0.000005( 112) 0 35 H 14 -0.000007( 34) 12 -0.000034( 74) 7 0.000004( 113) 0 36 H 14 0.000001( 35) 12 0.000008( 75) 7 -0.000027( 114) 0 37 H 15 0.000042( 36) 12 0.000126( 76) 7 0.000017( 115) 0 38 H 15 0.000008( 37) 12 -0.000194( 77) 7 -0.000018( 116) 0 39 H 15 -0.000022( 38) 12 0.000009( 78) 7 0.000113( 117) 0 40 H 16 0.000001( 39) 3 0.000003( 79) 2 0.000058( 118) 0 41 H 16 -0.000005( 40) 3 -0.000002( 80) 2 0.000058( 119) 0 42 H 16 0.000003( 41) 3 0.000006( 81) 2 0.000050( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.013703006 RMS 0.001252586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 14 out of a maximum of 130 on scan point 11 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 3 4 5 6 7 8 9 10 11 12 13 14 Trust test= 8.13D-01 RLast= 2.40D-02 DXMaxT set to 2.00D-01 Eigenvalues --- 0.00130 0.00303 0.00457 0.00659 0.00740 Eigenvalues --- 0.00911 0.01267 0.02138 0.03595 0.04098 Eigenvalues --- 0.05139 0.06790 0.07673 0.07745 0.07860 Eigenvalues --- 0.07998 0.08068 0.08207 0.08271 0.08488 Eigenvalues --- 0.08511 0.08898 0.09233 0.09343 0.09714 Eigenvalues --- 0.09959 0.10703 0.13095 0.13211 0.16050 Eigenvalues --- 0.16972 0.17711 0.17816 0.18319 0.18684 Eigenvalues --- 0.18732 0.19369 0.19634 0.19899 0.20105 Eigenvalues --- 0.20560 0.21043 0.21358 0.21810 0.22284 Eigenvalues --- 0.23122 0.24363 0.26568 0.28280 0.28460 Eigenvalues --- 0.29917 0.30129 0.30274 0.30692 0.31144 Eigenvalues --- 0.31499 0.31653 0.31738 0.32336 0.32494 Eigenvalues --- 0.32699 0.33108 0.33232 0.33668 0.33806 Eigenvalues --- 0.33903 0.34106 0.34235 0.34848 0.35099 Eigenvalues --- 0.35139 0.36045 0.36170 0.36404 0.37622 Eigenvalues --- 0.38114 0.38337 0.38367 0.38405 0.38416 Eigenvalues --- 0.38455 0.38502 0.38528 0.38584 0.38611 Eigenvalues --- 0.38665 0.38759 0.38983 0.39200 0.39289 Eigenvalues --- 0.39471 0.39555 0.39875 0.40261 0.40639 Eigenvalues --- 0.40812 0.41166 0.41249 0.41316 0.41614 Eigenvalues --- 0.42664 0.43800 0.44868 0.46622 0.47271 Eigenvalues --- 0.49212 0.50081 0.51844 0.54291 0.56263 Eigenvalues --- 0.58917 0.61759 0.67993 0.76387 0.84001 Eigenvalues --- 0.99010 2.12094 3.47257 24.156221000.00000 RFO step: Lambda=-2.88983871D-06. Quartic linear search produced a step of -0.13675. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.56831 -0.00002 -0.00001 0.00002 0.00001 2.56832 r2 2.54993 0.00000 0.00001 -0.00005 -0.00004 2.54989 r3 2.53908 0.00001 -0.00001 0.00008 0.00007 2.53915 r4 2.57772 0.00000 0.00000 -0.00007 -0.00007 2.57765 r5 2.66151 0.00000 0.00001 -0.00006 -0.00005 2.66146 r6 2.81705 -0.00006 -0.00007 -0.00022 -0.00030 2.81675 r7 3.70033 -0.00003 -0.00001 -0.00008 -0.00009 3.70024 r8 3.56318 0.00001 0.00000 -0.00003 -0.00004 3.56314 r9 3.54970 0.00000 0.00001 -0.00004 -0.00002 3.54967 r10 3.55289 -0.00002 -0.00001 -0.00005 -0.00006 3.55283 r11 3.66639 -0.00002 0.00003 0.00004 0.00007 3.66646 r12 3.55122 0.00001 0.00000 0.00004 0.00004 3.55126 r13 3.55978 -0.00003 0.00000 -0.00005 -0.00006 3.55972 r14 3.56690 -0.00002 0.00001 0.00010 0.00012 3.56702 r15 2.82379 0.00000 0.00000 0.00001 0.00001 2.82380 r16 2.01999 -0.00001 0.00001 0.00003 0.00003 2.02003 r17 2.02096 0.00000 0.00000 -0.00001 0.00000 2.02095 r18 2.01988 0.00000 0.00000 0.00000 -0.00001 2.01987 r19 2.01487 0.00002 0.00001 0.00006 0.00007 2.01494 r20 2.06397 0.00000 0.00000 -0.00001 -0.00001 2.06396 r21 2.05692 0.00000 0.00000 0.00002 0.00002 2.05693 r22 2.05413 -0.00002 -0.00001 -0.00007 -0.00008 2.05405 r23 2.05523 0.00000 0.00000 0.00004 0.00004 2.05528 r24 2.05721 0.00000 0.00000 0.00001 0.00001 2.05722 r25 2.05641 0.00000 0.00000 0.00002 0.00001 2.05642 r26 2.04917 -0.00001 0.00000 0.00000 0.00000 2.04917 r27 2.05694 0.00000 0.00000 -0.00002 -0.00002 2.05692 r28 2.05260 0.00001 0.00001 -0.00001 0.00000 2.05260 r29 2.05569 0.00001 -0.00001 0.00002 0.00001 2.05570 r30 2.05697 0.00000 0.00000 -0.00001 -0.00001 2.05697 r31 2.05339 0.00000 0.00000 -0.00001 -0.00002 2.05338 r32 2.05434 0.00001 0.00000 0.00004 0.00004 2.05439 r33 2.05615 0.00000 0.00000 -0.00001 -0.00001 2.05614 r34 2.05590 -0.00001 0.00000 -0.00001 -0.00002 2.05589 r35 2.05678 0.00000 0.00000 0.00004 0.00004 2.05682 r36 2.05414 0.00004 0.00001 0.00006 0.00007 2.05420 r37 2.05078 0.00001 -0.00003 -0.00009 -0.00012 2.05066 r38 2.05825 -0.00002 0.00001 -0.00002 -0.00001 2.05824 r39 2.04009 0.00000 0.00000 0.00001 0.00001 2.04010 r40 2.03676 -0.00001 0.00000 -0.00003 -0.00003 2.03673 r41 2.03912 0.00000 0.00000 0.00001 0.00001 2.03913 a1 2.11841 -0.00006 0.00000 0.00004 0.00004 2.11845 a2 2.08500 -0.00007 0.00000 -0.00003 -0.00003 2.08497 a3 2.12328 -0.00003 0.00000 -0.00003 -0.00003 2.12325 a4 2.10948 -0.00006 0.00000 0.00001 0.00001 2.10949 a5 2.10687 0.00015 0.00001 0.00018 0.00019 2.10706 a6 1.90779 0.00025 -0.00003 0.00079 0.00076 1.90855 a7 1.90129 0.00015 -0.00006 0.00069 0.00063 1.90192 a8 1.88611 -0.00004 0.00000 -0.00081 -0.00081 1.88530 a9 1.94766 -0.00024 0.00002 -0.00014 -0.00012 1.94754 a10 2.01028 0.00004 0.00008 -0.00009 -0.00001 2.01027 a11 1.89971 -0.00006 -0.00001 -0.00021 -0.00022 1.89948 a12 1.85093 0.00009 0.00000 -0.00013 -0.00013 1.85080 a13 2.00319 -0.00008 -0.00005 -0.00003 -0.00008 2.00311 a14 2.08586 -0.00002 -0.00005 0.00009 0.00003 2.08589 a15 2.07640 0.00000 0.00002 0.00001 0.00003 2.07643 a16 2.13014 0.00000 0.00001 -0.00007 -0.00007 2.13007 a17 2.03796 0.00001 0.00001 0.00000 0.00001 2.03798 a18 2.06994 0.00002 0.00001 0.00006 0.00007 2.07001 a19 1.88128 0.00003 0.00004 0.00005 0.00009 1.88136 a20 1.90221 -0.00002 -0.00001 -0.00016 -0.00017 1.90204 a21 1.96882 0.00006 0.00006 0.00062 0.00068 1.96950 a22 1.96321 -0.00002 -0.00004 -0.00052 -0.00056 1.96264 a23 1.90790 -0.00002 -0.00002 0.00014 0.00013 1.90802 a24 1.94851 0.00000 0.00006 -0.00057 -0.00051 1.94800 a25 1.98001 0.00002 -0.00003 0.00041 0.00038 1.98038 a26 1.90502 0.00001 0.00002 0.00020 0.00022 1.90524 a27 1.97103 -0.00005 -0.00003 0.00005 0.00001 1.97104 a28 1.96153 0.00000 0.00002 -0.00030 -0.00029 1.96124 a29 1.90134 0.00000 0.00000 0.00012 0.00012 1.90147 a30 1.97193 -0.00005 -0.00006 0.00002 -0.00004 1.97189 a31 1.96281 0.00004 0.00006 -0.00012 -0.00006 1.96275 a32 1.93233 0.00002 -0.00001 0.00019 0.00018 1.93250 a33 1.94816 -0.00003 0.00004 0.00018 0.00022 1.94838 a34 1.95453 0.00001 -0.00003 -0.00037 -0.00040 1.95413 a35 1.96242 0.00013 0.00023 0.00085 0.00108 1.96350 a36 1.99885 -0.00019 -0.00034 -0.00175 -0.00209 1.99676 a37 1.87912 0.00001 0.00011 0.00088 0.00099 1.88011 a38 1.90529 0.00000 -0.00001 0.00005 0.00004 1.90533 a39 1.89969 0.00000 0.00001 -0.00004 -0.00004 1.89965 a40 1.90309 0.00001 0.00000 0.00004 0.00004 1.90313 d1 0.00752 -0.00002 -0.00004 0.00003 -0.00001 0.00751 d2 -0.00964 -0.00007 0.00000 -0.00017 -0.00017 -0.00981 d3 0.01332 0.00000 -0.00005 -0.00023 -0.00028 0.01304 d4 3.20114 0.00000 -0.00005 -0.00050 -0.00055 3.20059 d6 5.72727 -0.00002 -0.00054 0.00459 0.00405 5.73133 d7 3.67399 0.00006 -0.00055 0.00476 0.00421 3.67820 d8 1.53407 0.00001 -0.00061 0.00486 0.00424 1.53831 d10 3.13606 -0.00009 -0.00007 -0.00080 -0.00087 3.13519 d11 1.07572 -0.00019 -0.00011 -0.00106 -0.00117 1.07455 d12 5.27150 0.00027 0.00026 0.00071 0.00097 5.27247 d13 3.13150 0.00000 0.00001 -0.00013 -0.00011 3.13138 d14 3.14339 0.00003 0.00002 0.00028 0.00029 3.14368 d15 3.15014 0.00001 -0.00001 -0.00005 -0.00007 3.15007 d16 3.12997 -0.00002 0.00001 -0.00023 -0.00022 3.12975 d17 3.12801 -0.00004 0.00006 -0.00006 0.00000 3.12801 d18 5.95227 -0.00004 -0.00005 -0.00041 -0.00046 5.95181 d19 3.23716 -0.00003 0.00063 -0.00467 -0.00404 3.23311 d20 1.16312 -0.00003 0.00061 -0.00499 -0.00438 1.15874 d21 5.30539 -0.00006 0.00060 -0.00514 -0.00454 5.30085 d22 3.02597 0.00001 -0.00141 0.00980 0.00839 3.03437 d23 0.96162 0.00002 -0.00143 0.01009 0.00866 0.97028 d24 5.11450 0.00001 -0.00144 0.01020 0.00877 5.12327 d25 3.20137 0.00000 0.00071 -0.00254 -0.00183 3.19954 d26 1.12485 -0.00003 0.00070 -0.00283 -0.00213 1.12272 d27 5.26898 0.00002 0.00071 -0.00256 -0.00185 5.26713 d28 3.32880 -0.00002 0.00017 -0.00511 -0.00494 3.32387 d29 1.25510 -0.00001 0.00022 -0.00518 -0.00496 1.25013 d30 5.39892 -0.00002 0.00023 -0.00511 -0.00488 5.39403 d31 3.12596 0.00000 -0.00009 -0.00319 -0.00328 3.12268 d32 1.04066 0.00000 -0.00011 -0.00344 -0.00355 1.03711 d33 5.21364 -0.00003 -0.00015 -0.00341 -0.00356 5.21008 d34 1.36726 0.00002 -0.00010 0.00149 0.00138 1.36864 d35 -0.80921 -0.00002 -0.00004 0.00197 0.00193 -0.80727 d36 3.40506 0.00011 0.00020 0.00291 0.00311 3.40816 d37 -1.20049 0.00006 0.00042 -0.00112 -0.00070 -1.20119 d38 2.99089 0.00006 0.00044 -0.00118 -0.00075 2.99014 d39 0.90866 0.00005 0.00043 -0.00119 -0.00076 0.90790 d5 7.88912 0.00026 -0.00005 0.00000 -0.00005 7.88906 d9 3.92699 0.01370 0.00000 0.00000 0.00000 3.92699 Item Value Threshold Converged? Maximum Force 0.000274 0.002500 YES RMS Force 0.000065 0.001667 YES Maximum Displacement 0.008767 0.010000 YES RMS Displacement 0.002004 0.006667 YES Predicted change in Energy=-1.735311D-06 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! r1 1.3591 -DE/DX = 0.0 ! ! r2 1.3494 -DE/DX = 0.0 ! ! r3 1.3436 -DE/DX = 0.0 ! ! r4 1.3641 -DE/DX = 0.0 ! ! r5 1.4084 -DE/DX = 0.0 ! ! r6 1.4907 -DE/DX = -0.0001 ! ! r7 1.9581 -DE/DX = 0.0 ! ! r8 1.8856 -DE/DX = 0.0 ! ! r9 1.8784 -DE/DX = 0.0 ! ! r10 1.8801 -DE/DX = 0.0 ! ! r11 1.9402 -DE/DX = 0.0 ! ! r12 1.8792 -DE/DX = 0.0 ! ! r13 1.8838 -DE/DX = 0.0 ! ! r14 1.8875 -DE/DX = 0.0 ! ! r15 1.4943 -DE/DX = 0.0 ! ! r16 1.0689 -DE/DX = 0.0 ! ! r17 1.0694 -DE/DX = 0.0 ! ! r18 1.0689 -DE/DX = 0.0 ! ! r19 1.0662 -DE/DX = 0.0 ! ! r20 1.0922 -DE/DX = 0.0 ! ! r21 1.0885 -DE/DX = 0.0 ! ! r22 1.087 -DE/DX = 0.0 ! ! r23 1.0876 -DE/DX = 0.0 ! ! r24 1.0886 -DE/DX = 0.0 ! ! r25 1.0882 -DE/DX = 0.0 ! ! r26 1.0844 -DE/DX = 0.0 ! ! r27 1.0885 -DE/DX = 0.0 ! ! r28 1.0862 -DE/DX = 0.0 ! ! r29 1.0878 -DE/DX = 0.0 ! ! r30 1.0885 -DE/DX = 0.0 ! ! r31 1.0866 -DE/DX = 0.0 ! ! r32 1.0871 -DE/DX = 0.0 ! ! r33 1.0881 -DE/DX = 0.0 ! ! r34 1.0879 -DE/DX = 0.0 ! ! r35 1.0884 -DE/DX = 0.0 ! ! r36 1.087 -DE/DX = 0.0 ! ! r37 1.0852 -DE/DX = 0.0 ! ! r38 1.0892 -DE/DX = 0.0 ! ! r39 1.0796 -DE/DX = 0.0 ! ! r40 1.0778 -DE/DX = 0.0 ! ! r41 1.0791 -DE/DX = 0.0 ! ! a1 121.3757 -DE/DX = -0.0001 ! ! a2 119.4616 -DE/DX = -0.0001 ! ! a3 121.6548 -DE/DX = 0.0 ! ! a4 120.8644 -DE/DX = -0.0001 ! ! a5 120.7148 -DE/DX = 0.0001 ! ! a6 109.3081 -DE/DX = 0.0002 ! ! a7 108.9358 -DE/DX = 0.0001 ! ! a8 108.0659 -DE/DX = 0.0 ! ! a9 111.5927 -DE/DX = -0.0002 ! ! a10 115.1807 -DE/DX = 0.0 ! ! a11 108.8453 -DE/DX = -0.0001 ! ! a12 106.0504 -DE/DX = 0.0001 ! ! a13 114.7746 -DE/DX = -0.0001 ! ! a14 119.5108 -DE/DX = 0.0 ! ! a15 118.9688 -DE/DX = 0.0 ! ! a16 122.0479 -DE/DX = 0.0 ! ! a17 116.7667 -DE/DX = 0.0 ! ! a18 118.5988 -DE/DX = 0.0 ! ! a19 107.7893 -DE/DX = 0.0 ! ! a20 108.9886 -DE/DX = 0.0 ! ! a21 112.805 -DE/DX = 0.0001 ! ! a22 112.4835 -DE/DX = 0.0 ! ! a23 109.3144 -DE/DX = 0.0 ! ! a24 111.6416 -DE/DX = 0.0 ! ! a25 113.446 -DE/DX = 0.0 ! ! a26 109.1496 -DE/DX = 0.0 ! ! a27 112.9315 -DE/DX = 0.0 ! ! a28 112.3873 -DE/DX = 0.0 ! ! a29 108.939 -DE/DX = 0.0 ! ! a30 112.9833 -DE/DX = 0.0 ! ! a31 112.4605 -DE/DX = 0.0 ! ! a32 110.7143 -DE/DX = 0.0 ! ! a33 111.6214 -DE/DX = 0.0 ! ! a34 111.9864 -DE/DX = 0.0 ! ! a35 112.4382 -DE/DX = 0.0001 ! ! a36 114.5258 -DE/DX = -0.0002 ! ! a37 107.6657 -DE/DX = 0.0 ! ! a38 109.1652 -DE/DX = 0.0 ! ! a39 108.8442 -DE/DX = 0.0 ! ! a40 109.0389 -DE/DX = 0.0 ! ! d1 0.4306 -DE/DX = 0.0 ! ! d2 -0.5521 -DE/DX = -0.0001 ! ! d3 0.7633 -DE/DX = 0.0 ! ! d4 183.412 -DE/DX = 0.0 ! ! d6 328.1487 -DE/DX = 0.0 ! ! d7 210.5039 -DE/DX = 0.0001 ! ! d8 87.8956 -DE/DX = 0.0 ! ! d10 179.6829 -DE/DX = -0.0001 ! ! d11 61.634 -DE/DX = -0.0002 ! ! d12 302.0345 -DE/DX = 0.0003 ! ! d13 179.4215 -DE/DX = 0.0 ! ! d14 180.1029 -DE/DX = 0.0 ! ! d15 180.4895 -DE/DX = 0.0 ! ! d16 179.3343 -DE/DX = 0.0 ! ! d17 179.2216 -DE/DX = 0.0 ! ! d18 341.0399 -DE/DX = 0.0 ! ! d19 185.4753 -DE/DX = 0.0 ! ! d20 66.642 -DE/DX = 0.0 ! ! d21 303.9763 -DE/DX = -0.0001 ! ! d22 173.3754 -DE/DX = 0.0 ! ! d23 55.0969 -DE/DX = 0.0 ! ! d24 293.0395 -DE/DX = 0.0 ! ! d25 183.4252 -DE/DX = 0.0 ! ! d26 64.449 -DE/DX = 0.0 ! ! d27 301.8902 -DE/DX = 0.0 ! ! d28 190.7264 -DE/DX = 0.0 ! ! d29 71.9117 -DE/DX = 0.0 ! ! d30 309.3351 -DE/DX = 0.0 ! ! d31 179.1043 -DE/DX = 0.0 ! ! d32 59.6253 -DE/DX = 0.0 ! ! d33 298.7194 -DE/DX = 0.0 ! ! d34 78.3381 -DE/DX = 0.0 ! ! d35 -46.3642 -DE/DX = 0.0 ! ! d36 195.0953 -DE/DX = 0.0001 ! ! d37 -68.783 -DE/DX = 0.0001 ! ! d38 171.3653 -DE/DX = 0.0001 ! ! d39 52.0623 -DE/DX = 0.0001 ! ! d5 452.013 -DE/DX = 0.0003 ! ! d9 225.0 -DE/DX = 0.0137 ! ------------------------------------------------------------------------ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.359090( 1) 3 3 N 2 1.349362( 2) 1 121.376( 42) 4 4 C 3 1.343621( 3) 2 119.462( 43) 1 0.431( 82) 0 5 5 C 4 1.364069( 4) 3 121.655( 44) 2 -0.552( 83) 0 6 6 C 1 1.408410( 5) 2 120.864( 45) 3 0.763( 84) 0 7 7 C 6 1.490719( 6) 1 120.715( 46) 2 183.412( 85) 0 8 8 Si 7 1.958131( 7) 6 109.308( 47) 1 452.013( 86) 0 9 9 C 8 1.885553( 8) 7 108.936( 48) 6 328.149( 87) 0 10 10 C 8 1.878419( 9) 7 108.066( 49) 6 210.504( 88) 0 11 11 C 8 1.880107( 10) 7 111.593( 50) 6 87.896( 89) 0 12 12 Si 7 1.940171( 11) 6 115.181( 51) 1 240.000( 90) 0 13 13 C 12 1.879222( 12) 7 108.845( 52) 6 179.683( 91) 0 14 14 C 12 1.883752( 13) 7 106.050( 53) 6 61.634( 92) 0 15 15 C 12 1.887522( 14) 7 114.775( 54) 6 302.034( 93) 0 16 16 C 3 1.494285( 15) 2 119.511( 55) 1 179.422( 94) 0 17 17 H 1 1.068934( 16) 2 118.969( 56) 3 180.103( 95) 0 18 18 H 2 1.069444( 17) 1 122.048( 57) 6 180.490( 96) 0 19 19 H 4 1.068875( 18) 3 116.767( 58) 2 179.334( 97) 0 20 20 H 5 1.066222( 19) 4 118.599( 59) 3 179.222( 98) 0 21 21 H 7 1.092205( 20) 6 107.789( 60) 1 341.040( 99) 0 22 22 H 9 1.088473( 21) 8 108.989( 61) 7 185.475(100) 0 23 23 H 9 1.086999( 22) 8 112.805( 62) 7 66.642(101) 0 24 24 H 9 1.087583( 23) 8 112.484( 63) 7 303.976(102) 0 25 25 H 10 1.088626( 24) 8 109.314( 64) 7 173.375(103) 0 26 26 H 10 1.088203( 25) 8 111.642( 65) 7 55.097(104) 0 27 27 H 10 1.084377( 26) 8 113.446( 66) 7 293.040(105) 0 28 28 H 11 1.088488( 27) 8 109.150( 67) 7 183.425(106) 0 29 29 H 11 1.086188( 28) 8 112.931( 68) 7 64.449(107) 0 30 30 H 11 1.087824( 29) 8 112.387( 69) 7 301.890(108) 0 31 31 H 13 1.088502( 30) 12 108.939( 70) 7 190.726(109) 0 32 32 H 13 1.086609( 31) 12 112.983( 71) 7 71.912(110) 0 33 33 H 13 1.087112( 32) 12 112.461( 72) 7 309.335(111) 0 34 34 H 14 1.088068( 33) 12 110.714( 73) 7 179.104(112) 0 35 35 H 14 1.087937( 34) 12 111.621( 74) 7 59.625(113) 0 36 36 H 14 1.088403( 35) 12 111.986( 75) 7 298.719(114) 0 37 37 H 15 1.087003( 36) 12 112.438( 76) 7 78.338(115) 0 38 38 H 15 1.085228( 37) 12 114.526( 77) 7 -46.364(116) 0 39 39 H 15 1.089178( 38) 12 107.666( 78) 7 195.095(117) 0 40 40 H 16 1.079571( 39) 3 109.165( 79) 2 -68.783(118) 0 41 41 H 16 1.077807( 40) 3 108.844( 80) 2 171.365(119) 0 42 42 H 16 1.079056( 41) 3 109.039( 81) 2 52.062(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.359090 3 7 0 1.152047 0.000000 2.061633 4 6 0 2.325333 0.008793 1.406926 5 6 0 2.384698 0.006582 0.044152 6 6 0 1.208850 -0.016105 -0.722525 7 6 0 1.207141 0.060199 -2.211289 8 14 0 1.352193 1.933168 -2.763760 9 6 0 0.500420 3.018055 -1.478141 10 6 0 0.449896 2.129547 -4.399533 11 6 0 3.146732 2.475456 -2.906434 12 14 0 2.016608 -1.453036 -3.116354 13 6 0 1.910026 -1.178270 -4.972323 14 6 0 0.990582 -2.957664 -2.634807 15 6 0 3.814898 -1.784936 -2.648663 16 6 0 1.103452 0.013129 3.555070 17 1 0 -0.935192 0.001680 -0.517720 18 1 0 -0.906455 0.004331 1.926567 19 1 0 3.210659 0.019502 2.005738 20 1 0 3.341928 0.026604 -0.425038 21 1 0 0.209337 -0.216862 -2.558471 22 1 0 0.494883 4.047657 -1.831214 23 1 0 1.009553 3.011979 -0.517769 24 1 0 -0.536080 2.732515 -1.313910 25 1 0 0.416189 3.184058 -4.667819 26 1 0 -0.579729 1.783480 -4.333996 27 1 0 0.925004 1.603577 -5.220204 28 1 0 3.180988 3.534571 -3.155247 29 1 0 3.687837 1.946996 -3.686011 30 1 0 3.692516 2.351176 -1.973678 31 1 0 2.185746 -2.099562 -5.482261 32 1 0 2.585537 -0.404165 -5.326109 33 1 0 0.904949 -0.921003 -5.297049 34 1 0 1.372731 -3.854659 -3.117770 35 1 0 -0.049259 -2.846464 -2.934762 36 1 0 1.008895 -3.136772 -1.561399 37 1 0 3.907830 -2.293587 -1.692517 38 1 0 4.447239 -0.903059 -2.636145 39 1 0 4.231577 -2.459403 -3.395509 40 1 0 0.728080 0.968644 3.889073 41 1 0 2.099253 -0.141962 3.937161 42 1 0 0.460998 -0.785095 3.893380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359090 0.000000 3 N 2.361682 1.349362 0.000000 4 C 2.717847 2.325841 1.343621 0.000000 5 C 2.385116 2.723213 2.364255 1.364069 0.000000 6 C 1.408410 2.407218 2.784784 2.404520 1.403897 7 C 2.520042 3.769405 4.273700 3.787410 2.544902 8 Si 3.633722 4.750101 5.202078 4.695194 3.558395 9 C 3.397643 4.172404 4.697155 4.550777 3.864822 10 C 4.908489 6.156225 6.839199 6.459863 5.291198 11 C 4.947440 5.850171 5.898164 5.036288 3.921988 12 Si 3.986187 5.119338 5.447048 4.763646 3.500682 13 C 5.455320 6.717389 7.172126 6.502032 5.176312 14 C 4.083043 5.067568 5.552512 5.188163 4.231683 15 C 4.975425 5.813907 5.697688 4.678041 3.536419 16 C 3.722405 2.457663 1.494285 2.471342 3.737403 17 H 1.068934 2.096903 3.318076 3.786203 3.367105 18 H 2.129164 1.069444 2.062933 3.273301 3.791462 19 H 3.785723 3.275190 2.059463 1.068875 2.128427 20 H 3.368954 3.788444 3.313581 2.095203 1.066222 21 H 2.576164 3.929139 4.720284 4.500303 3.399378 22 H 4.470099 5.177497 5.654171 5.490767 4.839286 23 H 3.218587 3.689690 3.968077 3.801954 3.352491 24 H 3.079022 3.859915 4.659474 4.796800 4.219714 25 H 5.665684 6.828987 7.480991 7.115453 6.014487 26 H 4.722331 5.994007 6.861773 6.674361 5.577937 27 H 5.538738 6.834779 7.459769 6.958672 5.691621 28 H 5.706790 6.556761 6.620092 5.828952 4.828761 29 H 5.565753 6.545531 6.576962 5.617033 4.401987 30 H 4.801886 5.501822 5.316554 4.334101 3.358444 31 H 6.264251 7.482629 7.898546 7.205939 5.917488 32 H 5.934289 7.179153 7.536376 6.750704 5.389689 33 H 5.452147 6.780219 7.420209 6.915584 5.619475 34 H 5.144247 6.065069 6.460132 6.025495 5.092250 35 H 4.088717 5.151887 5.874474 5.713268 4.789357 36 H 3.646255 4.403006 4.794391 4.520900 3.788311 37 H 4.836972 5.462965 5.191197 4.172745 3.259867 38 H 5.248115 6.046102 5.808866 4.656220 3.502215 39 H 5.956878 6.823571 6.731461 5.726181 4.617718 40 H 4.073483 2.805207 2.111293 3.103802 4.295738 41 H 4.464107 3.327682 2.105934 2.544784 3.906285 42 H 3.998412 2.692865 2.109318 3.207562 4.375378 6 7 8 9 10 6 C 0.000000 7 C 1.490719 0.000000 8 Si 2.826102 1.958131 0.000000 9 C 3.206080 3.128237 1.885553 0.000000 10 C 4.324375 3.105484 1.878419 3.053937 0.000000 11 C 3.838323 3.174697 1.880107 3.055716 3.101922 12 Si 2.906487 1.940171 3.468740 4.997322 4.115341 13 C 4.461285 3.106632 3.856161 5.639631 3.660836 14 C 3.515286 3.055122 4.905878 6.106337 5.411683 15 C 3.691918 3.224316 4.461218 5.951857 5.450868 16 C 4.278993 5.767483 6.608784 5.892914 8.257243 17 H 2.153875 2.731518 3.742656 3.475904 4.638400 18 H 3.390077 4.646747 5.551673 4.759608 6.809976 19 H 3.384070 4.668946 5.464808 5.336115 7.287084 20 H 2.154146 2.783727 3.614368 4.258165 5.346291 21 H 2.100006 1.092205 2.443541 3.422941 2.992158 22 H 4.272365 4.068364 2.464890 1.088473 3.205844 23 H 3.041535 3.408820 2.515097 1.086999 4.019950 24 H 3.308992 3.314420 2.511293 1.087583 3.294964 25 H 5.141468 4.051992 2.462979 3.195105 1.088626 26 H 4.413643 3.266266 2.494067 3.293449 1.088203 27 H 4.788847 3.393404 2.515003 4.022941 1.084377 28 H 4.734423 4.105896 2.462162 3.203891 3.313790 29 H 4.333750 3.447993 2.511169 4.022621 3.320647 30 H 3.652123 3.388528 2.505209 3.298448 4.055672 31 H 5.286796 4.039987 4.934367 6.712920 4.697960 32 H 4.820668 3.437690 3.681019 5.555732 3.440814 33 H 4.673058 3.252076 3.842379 5.501261 3.212236 34 H 4.527533 4.021846 5.798680 7.119235 6.189125 35 H 3.806279 3.248176 4.983793 6.067657 5.211083 36 H 3.237631 3.268376 5.221860 6.176355 6.008460 37 H 3.662282 3.619828 5.054138 6.314265 6.232925 38 H 3.864685 3.406846 4.199974 5.682736 5.318363 39 H 4.717143 4.110716 5.290052 6.899303 6.030558 40 H 4.740011 6.186209 6.751297 5.749687 8.374131 41 H 4.745665 6.216122 7.054545 6.470508 8.796624 42 H 4.738904 6.207917 7.245736 6.581697 8.790203 11 12 13 14 15 11 C 0.000000 12 Si 4.093201 0.000000 13 C 4.375734 1.879222 0.000000 14 C 5.851629 1.883752 3.078247 0.000000 15 C 4.320166 1.887522 3.065286 3.058144 0.000000 16 C 7.210345 6.891400 8.647914 6.866799 7.005089 17 H 5.337380 4.193116 5.415813 4.116841 5.504204 18 H 6.774414 6.008267 7.544918 5.760060 6.813617 19 H 5.492289 5.461681 7.198587 5.943646 5.028375 20 H 3.491748 3.344995 4.917303 4.395198 2.906868 21 H 3.999743 2.259556 3.105372 2.850995 3.932818 22 H 3.264999 5.850202 6.259354 7.068664 6.760907 23 H 3.249787 5.263380 6.181593 6.333945 5.951560 24 H 4.020611 5.223396 5.887415 6.037682 6.412483 25 H 3.325726 5.145000 4.621058 6.494907 6.349733 26 H 4.050096 4.324195 3.921518 5.275564 5.906496 27 H 3.324121 3.867902 2.961484 5.243424 5.142600 28 H 1.088488 5.121867 5.208453 6.871525 5.381043 29 H 1.086188 3.831153 3.818704 5.695253 3.875507 30 H 1.087824 4.311196 4.962473 5.993440 4.192613 31 H 5.337524 2.458479 1.088502 3.205114 3.283658 32 H 3.802891 2.511339 1.086609 4.038236 3.253702 33 H 4.719805 2.504851 1.087112 3.353037 4.028416 34 H 6.577393 2.486438 3.300169 1.088068 3.235427 35 H 6.207897 2.498484 3.282274 1.087937 4.017512 36 H 6.154394 2.503665 4.035117 1.088403 3.298978 37 H 4.979622 2.512083 3.999035 3.136757 1.087003 38 H 3.630253 2.537921 3.459902 4.021179 1.085228 39 H 5.076309 2.448834 3.085003 3.366153 1.089178 40 H 7.368804 7.523354 9.194051 7.618781 7.736449 41 H 7.401546 7.174805 8.971547 7.235198 7.001134 42 H 8.005113 7.211272 8.991939 6.900561 7.419343 16 17 18 19 20 16 C 0.000000 17 H 4.554538 0.000000 18 H 2.586856 2.444458 0.000000 19 H 2.615491 4.853477 4.117903 0.000000 20 H 4.566423 4.278197 4.855852 2.434329 0.000000 21 H 6.182856 2.349972 4.627038 5.467706 3.797886 22 H 6.757205 4.487796 5.695011 6.190612 5.123657 23 H 5.058650 3.583843 4.323403 4.490866 3.789596 24 H 5.812924 2.872397 4.252159 5.693729 4.811548 25 H 8.839854 5.401581 7.439488 7.896825 6.044059 26 H 8.258608 4.226716 6.516654 7.594136 5.809128 27 H 8.920022 5.304692 7.549051 7.742594 5.596605 28 H 7.857802 6.031650 7.415835 6.244386 4.448120 29 H 7.927934 5.932514 7.508828 6.028179 3.800197 30 H 6.537336 5.390327 6.470713 4.637310 2.815107 31 H 9.343884 6.229136 8.299326 7.849269 5.606501 32 H 9.013659 5.973344 8.059912 7.370635 4.977769 33 H 8.903483 5.203792 7.504536 7.715670 5.529315 34 H 7.717453 5.192121 6.747727 6.681126 5.117885 35 H 7.184979 3.839126 5.700380 6.576425 5.104251 36 H 6.009082 3.836485 5.069615 5.247314 4.091614 37 H 6.381430 5.486644 6.446359 4.417412 2.703708 38 H 7.095876 5.854642 7.092513 4.891557 2.641019 39 H 8.013060 6.405787 7.797042 6.029986 3.974344 40 H 1.079571 4.808463 2.730024 3.257456 5.131394 41 H 1.077807 5.392073 3.619139 2.234209 4.538881 42 H 1.079056 4.693204 2.522196 3.430919 5.254270 21 22 23 24 25 21 H 0.000000 22 H 4.335500 0.000000 23 H 3.902592 1.750043 0.000000 24 H 3.286852 1.749311 1.760943 0.000000 25 H 4.007292 2.966197 4.195784 3.515596 0.000000 26 H 2.788635 3.541922 4.312612 3.165990 1.750688 27 H 3.303180 4.200451 4.909546 4.320694 1.749840 28 H 4.822872 3.038335 3.456085 4.224974 3.170938 29 H 4.248952 4.248294 4.283124 4.907685 3.632898 30 H 4.366846 3.622596 3.123239 4.296712 4.322778 31 H 3.999913 7.346936 7.222013 6.937756 5.631277 32 H 3.652565 6.033560 6.105235 5.973357 4.244380 33 H 2.911959 6.071882 6.190380 5.593760 4.181667 34 H 3.860035 8.054343 7.351369 7.091427 7.270568 35 H 2.668946 7.003057 6.425285 5.830022 6.291846 36 H 3.187369 7.207845 6.236690 6.074267 7.067817 37 H 4.329148 7.202696 6.158659 6.719627 7.144829 38 H 4.293799 6.385814 5.624298 6.308658 6.089465 39 H 4.680603 7.664968 6.971288 7.349804 6.929979 40 H 6.576119 6.500491 4.865665 5.637408 8.844531 41 H 6.765399 7.307603 5.566075 6.540745 9.377675 42 H 6.481712 7.491837 5.846103 6.362673 9.436647 26 27 28 29 30 26 H 0.000000 27 H 1.755548 0.000000 28 H 4.312628 3.616940 0.000000 29 H 4.319577 3.178826 1.749000 0.000000 30 H 4.913803 4.331047 1.748768 1.759394 0.000000 31 H 4.903507 3.920635 6.176484 4.675192 5.864263 32 H 3.973536 2.607607 4.536612 3.071310 4.478404 33 H 3.232022 2.525828 5.442408 4.308750 5.433460 34 H 6.089329 5.866262 7.607360 6.272305 6.723298 35 H 4.865762 5.096596 7.155467 6.124338 6.476112 36 H 5.866848 5.988723 7.194800 6.126614 6.122856 37 H 6.613477 6.043982 6.052711 4.690945 4.658244 38 H 5.947319 5.036539 4.643858 3.130770 3.405659 39 H 6.483170 5.547139 6.090090 4.449314 5.045182 40 H 8.366193 9.133501 7.888167 8.191412 6.713503 41 H 8.904848 9.395909 8.061594 8.062264 6.610011 42 H 8.681613 9.432840 8.702930 8.678939 7.396031 31 32 33 34 35 31 H 0.000000 32 H 1.748882 0.000000 33 H 1.750356 1.758505 0.000000 34 H 3.054862 4.272420 3.684348 0.000000 35 H 3.470283 4.315729 3.193481 1.752714 0.000000 36 H 4.223026 4.911821 4.344597 1.752150 1.757866 37 H 4.167179 4.303645 4.888142 3.300760 4.184184 38 H 3.827055 3.309189 4.430412 4.289114 4.907595 39 H 2.944392 3.265068 4.129042 3.193255 4.322923 40 H 9.967978 9.500228 9.380133 8.530866 7.856464 41 H 9.621081 9.279730 9.343656 8.005248 7.691148 42 H 9.623161 9.468778 9.202150 7.707769 7.150743 36 37 38 39 40 36 H 0.000000 37 H 3.021916 0.000000 38 H 4.238722 1.764926 0.000000 39 H 3.769413 1.741404 1.745093 0.000000 40 H 6.829417 7.204660 7.740406 8.780157 0.000000 41 H 6.355464 6.292354 7.021443 7.980313 1.765185 42 H 5.965332 6.734868 7.651061 8.375469 1.773965 41 42 41 H 0.000000 42 H 1.760516 0.000000 Interatomic angles: C1-C2-N3=121.3757 C2-N3-C4=119.4616 N3-C4-C5=121.6548 C2-C1-C6=120.8644 C1-C6-C7=120.7148 C6-C7-Si8=109.3081 C7-Si8-C9=108.9358 C7-Si8-C10=108.0659 C9-Si8-C10=108.4579 C7-Si8-C11=111.5927 C9-Si8-C11=108.4793 C10-Si8-C11=111.2384 C6-C7-Si12=115.1807 Si8-C7-Si12=125.6976 C7-Si12-C13=108.8453 C7-Si12-C14=106.0504 C13-Si12-C14=109.7772 C7-Si12-C15=114.7746 C13-Si12-C15=108.9329 C14-Si12-C15=108.3688 C2-N3-C16=119.5108 C4-N3-C16=121.0198 C2-C1-H17=118.9688 C6-C1-H17=120.1636 C1-C2-H18=122.0479 N3-C2-H18=116.5758 N3-C4-H19=116.7667 C5-C4-H19=121.5783 C4-C5-H20=118.5988 C6-C7-H21=107.7893 Si8-C7-H21=102.7459 Si12-C7-H21= 92.0069 Si8-C9-H22=108.9886 Si8-C9-H23=112.805 H22-C9-H23=107.113 Si8-C9-H24=112.4835 H22-C9-H24=107.0065 H23-C9-H24=108.1498 Si8-C10-H25=109.3144 Si8-C10-H26=111.6416 H25-C10-H26=107.0734 Si8-C10-H27=113.446 H25-C10-H27=107.2713 H26-C10-H27=107.8112 Si8-C11-H28=109.1496 Si8-C11-H29=112.9315 H28-C11-H29=107.0772 Si8-C11-H30=112.3873 H28-C11-H30=106.9403 H29-C11-H30=108.0522 Si12-C13-H31=108.939 Si12-C13-H32=112.9833 H31-C13-H32=107.0357 Si12-C13-H33=112.4605 H31-C13-H33=107.1305 H32-C13-H33=107.9936 Si12-C14-H34=110.7143 Si12-C14-H35=111.6214 H34-C14-H35=107.312 Si12-C14-H36=111.9864 H34-C14-H36=107.2286 H35-C14-H36=107.7469 Si12-C15-H37=112.4382 Si12-C15-H38=114.5258 H37-C15-H38=108.6807 Si12-C15-H39=107.6657 H37-C15-H39=106.3005 H38-C15-H39=106.7506 N3-C16-H40=109.1652 N3-C16-H41=108.8442 H40-C16-H41=109.8117 N3-C16-H42=109.0389 H40-C16-H42=110.5313 H41-C16-H42=109.4201 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.671608 0.102149 -1.321267 2 6 0 -3.019488 0.046943 -1.156046 3 7 0 -3.569407 -0.225723 0.045628 4 6 0 -2.770684 -0.439173 1.104778 5 6 0 -1.411554 -0.398557 0.996155 6 6 0 -0.800755 -0.140395 -0.241264 7 6 0 0.674474 -0.005053 -0.407472 8 14 0 1.215409 1.815501 0.069234 9 6 0 -0.182916 3.003110 -0.366179 10 6 0 2.720021 2.264903 -0.961609 11 6 0 1.578248 1.970531 1.907471 12 14 0 1.695816 -1.617415 -0.059028 13 6 0 3.519157 -1.251146 -0.328758 14 6 0 1.107931 -2.888737 -1.318653 15 6 0 1.465688 -2.341568 1.668797 16 6 0 -5.056898 -0.263268 0.182922 17 1 0 -1.277372 0.322994 -2.289991 18 1 0 -3.697871 0.220207 -1.964431 19 1 0 -3.251868 -0.640648 2.037711 20 1 0 -0.824507 -0.562794 1.870930 21 1 0 0.895388 -0.050042 -1.476156 22 1 0 0.152540 4.023975 -0.192753 23 1 0 -1.070395 2.850278 0.242583 24 1 0 -0.474012 2.937269 -1.412011 25 1 0 2.967460 3.312615 -0.799807 26 1 0 2.528504 2.142513 -2.025811 27 1 0 3.601627 1.683978 -0.714285 28 1 0 1.814973 3.007546 2.138484 29 1 0 2.427544 1.371520 2.223203 30 1 0 0.724435 1.695634 2.522935 31 1 0 4.072556 -2.188451 -0.321982 32 1 0 3.945593 -0.624052 0.449460 33 1 0 3.709609 -0.773764 -1.286696 34 1 0 1.647811 -3.825966 -1.200242 35 1 0 1.271371 -2.547620 -2.338719 36 1 0 0.048146 -3.111107 -1.208987 37 1 0 0.536189 -2.896769 1.765547 38 1 0 1.521875 -1.614971 2.472923 39 1 0 2.268651 -3.058109 1.836506 40 1 0 -5.448979 0.735718 0.065570 41 1 0 -5.306813 -0.641246 1.160849 42 1 0 -5.463445 -0.920290 -0.570341 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5350663 0.3067919 0.2407071 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1418.7704435358 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.67337446 A.U. after 16 cycles Convg = 0.5862D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000340030 -0.006093464 -0.000628111 2 6 0.000147801 0.000032965 0.000998863 3 7 -0.000270778 -0.000070103 -0.000717232 4 6 0.000161625 0.000062565 0.000577860 5 6 -0.000525296 -0.000363826 -0.002332662 6 6 -0.002308156 0.005858874 0.002212001 7 6 -0.003911094 -0.007989346 -0.003711085 8 14 0.005458321 -0.004584265 -0.003519090 9 6 -0.000334576 -0.001100295 0.000626560 10 6 -0.000507484 0.000174180 0.000318285 11 6 -0.000459870 0.000031652 0.000718720 12 14 0.012870134 0.003574808 -0.000142304 13 6 -0.002043113 -0.000293781 0.000282453 14 6 -0.001324544 0.001929435 0.001210408 15 6 -0.001365476 -0.001891961 -0.000431173 16 6 0.000054703 0.000047679 0.000172384 17 1 0.000132893 0.000135030 0.000002902 18 1 0.000006129 -0.000017295 0.000047254 19 1 -0.000027064 -0.000031990 -0.000019990 20 1 0.001173316 -0.000788114 -0.001713705 21 1 -0.009152411 0.009491578 0.005697444 22 1 0.000218231 -0.000201819 -0.000271791 23 1 -0.000074128 0.000107431 -0.000000097 24 1 -0.000059661 0.000121206 0.000058054 25 1 -0.000033063 -0.000048566 -0.000071644 26 1 -0.000125405 0.000087703 -0.000137942 27 1 0.000679244 -0.000265802 -0.000014687 28 1 0.000523960 0.000180556 -0.000020160 29 1 -0.000038651 -0.001257120 -0.000251048 30 1 0.000196670 -0.000234051 0.000116094 31 1 -0.000061855 -0.000047725 -0.000039401 32 1 0.000200395 0.000679534 0.000804436 33 1 0.000072038 -0.000196133 -0.000563186 34 1 0.000316157 0.000682419 -0.000209821 35 1 -0.000391337 -0.000697900 -0.000121205 36 1 0.000056317 -0.000181813 0.000003733 37 1 -0.000129331 0.001197952 0.001206103 38 1 -0.000218421 0.001936193 -0.000181822 39 1 0.000773003 0.000009435 0.000123594 40 1 -0.000026072 -0.000010332 -0.000033079 41 1 -0.000003096 0.000037274 -0.000017851 42 1 0.000009915 -0.000012768 -0.000028062 ------------------------------------------------------------------- Cartesian Forces: Max 0.012870134 RMS 0.002303611 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.003066( 1) 3 N 2 -0.001674( 2) 1 -0.017366( 42) 4 C 3 0.002376( 3) 2 -0.007607( 43) 1 -0.006534( 82) 0 5 C 4 0.004073( 4) 3 -0.000880( 44) 2 -0.002459( 83) 0 6 C 1 -0.002982( 5) 2 -0.019117( 45) 3 -0.006700( 84) 0 7 C 6 -0.001417( 6) 1 0.013137( 46) 2 -0.002510( 85) 0 8 Si 7 -0.005591( 7) 6 0.014175( 47) 1 0.025888( 86) 0 9 C 8 -0.000223( 8) 7 -0.002994( 48) 6 -0.000404( 87) 0 10 C 8 -0.000094( 9) 7 -0.000433( 49) 6 -0.001281( 88) 0 11 C 8 -0.000200( 10) 7 -0.007295( 50) 6 0.000337( 89) 0 12 Si 7 -0.002480( 11) 6 -0.007880( 51) 1 -0.040582( 90) 0 13 C 12 -0.000354( 12) 7 -0.003816( 52) 6 -0.003333( 91) 0 14 C 12 -0.000426( 13) 7 -0.005645( 53) 6 0.000514( 92) 0 15 C 12 -0.000938( 14) 7 -0.009931( 54) 6 -0.002046( 93) 0 16 C 3 0.000093( 15) 2 0.000070( 55) 1 -0.000091( 94) 0 17 H 1 -0.000117( 16) 2 0.000125( 56) 3 0.000239( 95) 0 18 H 2 0.000020( 17) 1 0.000088( 57) 6 0.000030( 96) 0 19 H 4 -0.000034( 18) 3 0.000003( 58) 2 0.000057( 97) 0 20 H 5 0.001793( 19) 4 0.002080( 59) 3 0.001432( 98) 0 21 H 7 0.004143( 20) 6 -0.014001( 60) 1 0.023513( 99) 0 22 H 9 -0.000104( 21) 8 -0.000797( 61) 7 -0.000074( 100) 0 23 H 9 -0.000035( 22) 8 0.000243( 62) 7 0.000081( 101) 0 24 H 9 0.000034( 23) 8 0.000274( 63) 7 -0.000098( 102) 0 25 H 10 -0.000028( 24) 8 0.000180( 64) 7 0.000022( 103) 0 26 H 10 0.000082( 25) 8 0.000352( 65) 7 0.000152( 104) 0 27 H 10 0.000438( 26) 8 -0.001151( 66) 7 -0.000298( 105) 0 28 H 11 0.000197( 27) 8 0.001065( 67) 7 0.000051( 106) 0 29 H 11 0.000773( 28) 8 -0.001519( 68) 7 -0.001337( 107) 0 30 H 11 0.000225( 29) 8 0.000057( 69) 7 0.000448( 108) 0 31 H 13 0.000043( 30) 12 0.000047( 70) 7 0.000141( 109) 0 32 H 13 0.000347( 31) 12 -0.001878( 71) 7 -0.000829( 110) 0 33 H 13 0.000055( 32) 12 0.001117( 72) 7 -0.000474( 111) 0 34 H 14 -0.000358( 33) 12 -0.001416( 73) 7 -0.000161( 112) 0 35 H 14 0.000336( 34) 12 0.001362( 74) 7 0.000614( 113) 0 36 H 14 0.000035( 35) 12 0.000228( 75) 7 -0.000288( 114) 0 37 H 15 0.000489( 36) 12 -0.000493( 76) 7 -0.003067( 115) 0 38 H 15 0.001444( 37) 12 -0.002689( 77) 7 0.000294( 116) 0 39 H 15 0.000205( 38) 12 0.001519( 78) 7 0.000318( 117) 0 40 H 16 -0.000010( 39) 3 -0.000062( 79) 2 0.000056( 118) 0 41 H 16 -0.000015( 40) 3 -0.000027( 80) 2 0.000070( 119) 0 42 H 16 -0.000005( 41) 3 -0.000058( 81) 2 0.000029( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.040582321 RMS 0.006260948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 130 on scan point 12 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00130 0.00303 0.00457 0.00659 0.00740 Eigenvalues --- 0.00911 0.01267 0.02138 0.03595 0.04098 Eigenvalues --- 0.05139 0.06790 0.07673 0.07745 0.07860 Eigenvalues --- 0.07998 0.08068 0.08207 0.08271 0.08488 Eigenvalues --- 0.08511 0.08898 0.09233 0.09343 0.09714 Eigenvalues --- 0.09959 0.10703 0.13095 0.13211 0.16050 Eigenvalues --- 0.16972 0.17711 0.17816 0.18319 0.18684 Eigenvalues --- 0.18732 0.19369 0.19634 0.19899 0.20105 Eigenvalues --- 0.20560 0.21043 0.21358 0.21810 0.22284 Eigenvalues --- 0.23122 0.24363 0.26568 0.28280 0.28460 Eigenvalues --- 0.29917 0.30129 0.30274 0.30692 0.31144 Eigenvalues --- 0.31499 0.31653 0.31738 0.32336 0.32494 Eigenvalues --- 0.32699 0.33108 0.33232 0.33668 0.33806 Eigenvalues --- 0.33903 0.34106 0.34235 0.34848 0.35099 Eigenvalues --- 0.35139 0.36045 0.36170 0.36404 0.37622 Eigenvalues --- 0.38114 0.38337 0.38367 0.38405 0.38416 Eigenvalues --- 0.38455 0.38502 0.38528 0.38584 0.38611 Eigenvalues --- 0.38665 0.38759 0.38983 0.39200 0.39289 Eigenvalues --- 0.39471 0.39555 0.39875 0.40261 0.40639 Eigenvalues --- 0.40812 0.41166 0.41249 0.41316 0.41614 Eigenvalues --- 0.42664 0.43800 0.44868 0.46622 0.47271 Eigenvalues --- 0.49212 0.50081 0.51844 0.54291 0.56263 Eigenvalues --- 0.58917 0.61759 0.67993 0.76387 0.84001 Eigenvalues --- 0.99010 2.12094 3.47257 24.156221000.00000 RFO step: Lambda=-1.01069584D-02. Linear search not attempted -- first point. Maximum step size ( 0.200) exceeded in Quadratic search. -- Step size scaled by 0.655 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.56831 -0.00307 0.00000 0.00131 0.00131 2.56961 r2 2.54993 -0.00167 0.00000 -0.00061 -0.00061 2.54932 r3 2.53908 0.00238 0.00000 0.00186 0.00186 2.54094 r4 2.57772 0.00407 0.00000 -0.00120 -0.00120 2.57652 r5 2.66151 -0.00298 0.00000 -0.00232 -0.00232 2.65919 r6 2.81705 -0.00142 0.00000 -0.00280 -0.00280 2.81425 r7 3.70033 -0.00559 0.00000 -0.00859 -0.00859 3.69174 r8 3.56318 -0.00022 0.00000 -0.00048 -0.00048 3.56270 r9 3.54970 -0.00009 0.00000 -0.00027 -0.00027 3.54942 r10 3.55289 -0.00020 0.00000 -0.00061 -0.00061 3.55227 r11 3.66639 -0.00248 0.00000 -0.00132 -0.00132 3.66508 r12 3.55122 -0.00035 0.00000 -0.00113 -0.00113 3.55009 r13 3.55978 -0.00043 0.00000 0.00000 0.00000 3.55978 r14 3.56690 -0.00094 0.00000 -0.00300 -0.00300 3.56389 r15 2.82379 0.00009 0.00000 0.00029 0.00029 2.82408 r16 2.01999 -0.00012 0.00000 0.00091 0.00091 2.02090 r17 2.02096 0.00002 0.00000 0.00009 0.00009 2.02105 r18 2.01988 -0.00003 0.00000 -0.00010 -0.00010 2.01978 r19 2.01487 0.00179 0.00000 0.00196 0.00196 2.01683 r20 2.06397 0.00414 0.00000 0.00152 0.00152 2.06549 r21 2.05692 -0.00010 0.00000 -0.00044 -0.00044 2.05648 r22 2.05413 -0.00004 0.00000 0.00051 0.00051 2.05464 r23 2.05523 0.00003 0.00000 0.00075 0.00075 2.05599 r24 2.05721 -0.00003 0.00000 -0.00014 -0.00014 2.05706 r25 2.05641 0.00008 0.00000 -0.00016 -0.00016 2.05625 r26 2.04917 0.00044 0.00000 0.00087 0.00087 2.05004 r27 2.05694 0.00020 0.00000 0.00028 0.00028 2.05722 r28 2.05260 0.00077 0.00000 0.00008 0.00008 2.05268 r29 2.05569 0.00022 0.00000 0.00001 0.00001 2.05570 r30 2.05697 0.00004 0.00000 -0.00013 -0.00013 2.05684 r31 2.05339 0.00035 0.00000 0.00021 0.00021 2.05361 r32 2.05434 0.00006 0.00000 0.00015 0.00015 2.05450 r33 2.05615 -0.00036 0.00000 -0.00014 -0.00014 2.05601 r34 2.05590 0.00034 0.00000 0.00015 0.00015 2.05605 r35 2.05678 0.00003 0.00000 0.00039 0.00039 2.05717 r36 2.05414 0.00049 0.00000 0.00092 0.00092 2.05506 r37 2.05078 0.00144 0.00000 -0.00165 -0.00165 2.04913 r38 2.05825 0.00021 0.00000 0.00092 0.00092 2.05916 r39 2.04009 -0.00001 0.00000 0.00008 0.00008 2.04017 r40 2.03676 -0.00001 0.00000 -0.00004 -0.00004 2.03672 r41 2.03912 -0.00001 0.00000 -0.00008 -0.00008 2.03904 a1 2.11841 -0.01737 0.00000 0.00024 0.00024 2.11865 a2 2.08500 -0.00761 0.00000 0.00140 0.00140 2.08640 a3 2.12328 -0.00088 0.00000 -0.00113 -0.00113 2.12214 a4 2.10948 -0.01912 0.00000 -0.00270 -0.00270 2.10678 a5 2.10687 0.01314 0.00000 0.00793 0.00793 2.11480 a6 1.90779 0.01418 0.00000 -0.00578 -0.00578 1.90200 a7 1.90129 -0.00299 0.00000 -0.01879 -0.01879 1.88250 a8 1.88611 -0.00043 0.00000 -0.00305 -0.00305 1.88306 a9 1.94766 -0.00729 0.00000 0.01161 0.01161 1.95927 a10 2.01028 -0.00788 0.00000 -0.01624 -0.01624 1.99404 a11 1.89971 -0.00382 0.00000 0.00076 0.00076 1.90047 a12 1.85093 -0.00565 0.00000 -0.00785 -0.00785 1.84308 a13 2.00319 -0.00993 0.00000 -0.00967 -0.00967 1.99352 a14 2.08586 0.00007 0.00000 -0.00069 -0.00069 2.08517 a15 2.07640 0.00012 0.00000 0.00235 0.00235 2.07874 a16 2.13014 0.00009 0.00000 0.00001 0.00001 2.13015 a17 2.03796 0.00000 0.00000 -0.00032 -0.00032 2.03764 a18 2.06994 0.00208 0.00000 0.00369 0.00369 2.07363 a19 1.88128 -0.01400 0.00000 -0.00863 -0.00863 1.87265 a20 1.90221 -0.00080 0.00000 0.00772 0.00772 1.90993 a21 1.96882 0.00024 0.00000 -0.00489 -0.00489 1.96393 a22 1.96321 0.00027 0.00000 -0.00368 -0.00368 1.95952 a23 1.90790 0.00018 0.00000 0.00274 0.00274 1.91063 a24 1.94851 0.00035 0.00000 0.00179 0.00179 1.95030 a25 1.98001 -0.00115 0.00000 -0.00489 -0.00489 1.97511 a26 1.90502 0.00107 0.00000 -0.00051 -0.00051 1.90451 a27 1.97103 -0.00152 0.00000 -0.00003 -0.00003 1.97100 a28 1.96153 0.00006 0.00000 0.00045 0.00045 1.96197 a29 1.90134 0.00005 0.00000 0.00463 0.00463 1.90597 a30 1.97193 -0.00188 0.00000 -0.00294 -0.00294 1.96899 a31 1.96281 0.00112 0.00000 -0.00203 -0.00203 1.96078 a32 1.93233 -0.00142 0.00000 0.00172 0.00172 1.93405 a33 1.94816 0.00136 0.00000 0.00049 0.00049 1.94865 a34 1.95453 0.00023 0.00000 -0.00141 -0.00141 1.95312 a35 1.96242 -0.00049 0.00000 -0.00089 -0.00089 1.96153 a36 1.99885 -0.00269 0.00000 -0.00687 -0.00687 1.99198 a37 1.87912 0.00152 0.00000 0.00625 0.00625 1.88537 a38 1.90529 -0.00006 0.00000 0.00025 0.00025 1.90554 a39 1.89969 -0.00003 0.00000 -0.00007 -0.00007 1.89962 a40 1.90309 -0.00006 0.00000 -0.00009 -0.00009 1.90300 d1 0.00752 -0.00653 0.00000 -0.00428 -0.00428 0.00323 d2 -0.00964 -0.00246 0.00000 0.00556 0.00556 -0.00407 d3 0.01332 -0.00670 0.00000 -0.00704 -0.00704 0.00628 d4 3.20114 -0.00251 0.00000 -0.00771 -0.00771 3.19343 d6 5.72727 -0.00040 0.00000 -0.02748 -0.02748 5.69979 d7 3.67399 -0.00128 0.00000 -0.02611 -0.02611 3.64787 d8 1.53407 0.00034 0.00000 -0.02833 -0.02833 1.50574 d10 3.13606 -0.00333 0.00000 0.00803 0.00803 3.14408 d11 1.07572 0.00051 0.00000 0.00837 0.00837 1.08408 d12 5.27150 -0.00205 0.00000 0.02273 0.02273 5.29423 d13 3.13150 -0.00009 0.00000 -0.00415 -0.00415 3.12734 d14 3.14339 0.00024 0.00000 -0.00134 -0.00134 3.14204 d15 3.15014 0.00003 0.00000 -0.00466 -0.00466 3.14548 d16 3.12997 0.00006 0.00000 0.00601 0.00601 3.13599 d17 3.12801 0.00143 0.00000 0.00762 0.00762 3.13563 d18 5.95227 0.02351 0.00000 0.13232 0.13232 6.08459 d19 3.23716 -0.00007 0.00000 0.01627 0.01627 3.25342 d20 1.16312 0.00008 0.00000 0.01418 0.01418 1.17730 d21 5.30539 -0.00010 0.00000 0.02202 0.02202 5.32741 d22 3.02597 0.00002 0.00000 0.00426 0.00426 3.03023 d23 0.96162 0.00015 0.00000 0.00087 0.00087 0.96250 d24 5.11450 -0.00030 0.00000 0.00297 0.00297 5.11748 d25 3.20137 0.00005 0.00000 -0.01005 -0.01005 3.19133 d26 1.12485 -0.00134 0.00000 -0.01032 -0.01032 1.11452 d27 5.26898 0.00045 0.00000 -0.01210 -0.01210 5.25687 d28 3.32880 0.00014 0.00000 -0.01373 -0.01373 3.31508 d29 1.25510 -0.00083 0.00000 -0.01606 -0.01606 1.23904 d30 5.39892 -0.00047 0.00000 -0.01133 -0.01133 5.38759 d31 3.12596 -0.00016 0.00000 -0.00435 -0.00435 3.12161 d32 1.04066 0.00061 0.00000 -0.00510 -0.00510 1.03556 d33 5.21364 -0.00029 0.00000 -0.00462 -0.00462 5.20902 d34 1.36726 -0.00307 0.00000 -0.03692 -0.03692 1.33034 d35 -0.80921 0.00029 0.00000 -0.02586 -0.02586 -0.83507 d36 3.40506 0.00032 0.00000 -0.02945 -0.02945 3.37560 d37 -1.20049 0.00006 0.00000 -0.02183 -0.02183 -1.22232 d38 2.99089 0.00007 0.00000 -0.02241 -0.02241 2.96848 d39 0.90866 0.00003 0.00000 -0.02152 -0.02152 0.88714 d5 7.88912 0.02589 0.00000 0.10877 0.10877 7.99788 d9 4.18879 -0.04058 0.00000 0.00000 0.00000 4.18879 Item Value Threshold Converged? Maximum Force 0.025888 0.002500 NO RMS Force 0.005068 0.001667 NO Maximum Displacement 0.132324 0.010000 NO RMS Displacement 0.018334 0.006667 NO Predicted change in Energy=-4.657353D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.359781( 1) 3 3 N 2 1.349042( 2) 1 121.390( 42) 4 4 C 3 1.344605( 3) 2 119.542( 43) 1 0.185( 82) 0 5 5 C 4 1.363434( 4) 3 121.590( 44) 2 -0.233( 83) 0 6 6 C 1 1.407183( 5) 2 120.709( 45) 3 0.360( 84) 0 7 7 C 6 1.489239( 6) 1 121.169( 46) 2 182.970( 85) 0 8 8 Si 7 1.953584( 7) 6 108.977( 47) 1 458.245( 86) 0 9 9 C 8 1.885298( 8) 7 107.859( 48) 6 326.574( 87) 0 10 10 C 8 1.878273( 9) 7 107.891( 49) 6 209.008( 88) 0 11 11 C 8 1.879782( 10) 7 112.258( 50) 6 86.273( 89) 0 12 12 Si 7 1.939475( 11) 6 114.250( 51) 1 240.000( 90) 0 13 13 C 12 1.878626( 12) 7 108.889( 52) 6 180.143( 91) 0 14 14 C 12 1.883752( 13) 7 105.601( 53) 6 62.113( 92) 0 15 15 C 12 1.885932( 14) 7 114.220( 54) 6 303.337( 93) 0 16 16 C 3 1.494438( 15) 2 119.471( 55) 1 179.184( 94) 0 17 17 H 1 1.069414( 16) 2 119.103( 56) 3 180.026( 95) 0 18 18 H 2 1.069492( 17) 1 122.049( 57) 6 180.223( 96) 0 19 19 H 4 1.068824( 18) 3 116.748( 58) 2 179.679( 97) 0 20 20 H 5 1.067260( 19) 4 118.810( 59) 3 179.658( 98) 0 21 21 H 7 1.093008( 20) 6 107.295( 60) 1 348.622( 99) 0 22 22 H 9 1.088242( 21) 8 109.431( 61) 7 186.407(100) 0 23 23 H 9 1.087267( 22) 8 112.525( 62) 7 67.455(101) 0 24 24 H 9 1.087982( 23) 8 112.272( 63) 7 305.238(102) 0 25 25 H 10 1.088551( 24) 8 109.471( 64) 7 173.619(103) 0 26 26 H 10 1.088119( 25) 8 111.744( 65) 7 55.147(104) 0 27 27 H 10 1.084836( 26) 8 113.166( 66) 7 293.210(105) 0 28 28 H 11 1.088635( 27) 8 109.120( 67) 7 182.850(106) 0 29 29 H 11 1.086232( 28) 8 112.930( 68) 7 63.858(107) 0 30 30 H 11 1.087831( 29) 8 112.413( 69) 7 301.197(108) 0 31 31 H 13 1.088435( 30) 12 109.204( 70) 7 189.940(109) 0 32 32 H 13 1.086722( 31) 12 112.815( 71) 7 70.992(110) 0 33 33 H 13 1.087194( 32) 12 112.344( 72) 7 308.686(111) 0 34 34 H 14 1.087994( 33) 12 110.813( 73) 7 178.855(112) 0 35 35 H 14 1.088015( 34) 12 111.649( 74) 7 59.333(113) 0 36 36 H 14 1.088607( 35) 12 111.906( 75) 7 298.455(114) 0 37 37 H 15 1.087489( 36) 12 112.387( 76) 7 76.223(115) 0 38 38 H 15 1.084353( 37) 12 114.132( 77) 7 -47.846(116) 0 39 39 H 15 1.089663( 38) 12 108.024( 78) 7 193.408(117) 0 40 40 H 16 1.079613( 39) 3 109.179( 79) 2 -70.034(118) 0 41 41 H 16 1.077784( 40) 3 108.840( 80) 2 170.081(119) 0 42 42 H 16 1.079015( 41) 3 109.034( 81) 2 50.829(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.359781 3 7 0 1.151604 0.000000 2.062435 4 6 0 2.326837 0.003782 1.409153 5 6 0 2.386822 0.002912 0.047039 6 6 0 1.209827 -0.007599 -0.718626 7 6 0 1.223059 0.058343 -2.206346 8 14 0 1.553327 1.903221 -2.757562 9 6 0 0.750995 3.039370 -1.484857 10 6 0 0.721432 2.166200 -4.420903 11 6 0 3.388165 2.301614 -2.848298 12 14 0 2.063672 -1.464732 -3.063770 13 6 0 2.001460 -1.225146 -4.926017 14 6 0 1.026402 -2.958621 -2.572967 15 6 0 3.841547 -1.776414 -2.517187 16 6 0 1.101651 0.018540 3.555923 17 1 0 -0.934395 0.000422 -0.520147 18 1 0 -0.906497 0.002172 1.927294 19 1 0 3.211003 0.008965 2.009661 20 1 0 3.343656 0.011616 -0.425652 21 1 0 0.196716 -0.098986 -2.547717 22 1 0 0.820745 4.070654 -1.825239 23 1 0 1.239511 2.988894 -0.514829 24 1 0 -0.305007 2.819172 -1.343165 25 1 0 0.792251 3.215954 -4.700089 26 1 0 -0.336733 1.914979 -4.386592 27 1 0 1.173878 1.589087 -5.220342 28 1 0 3.512695 3.351096 -3.109463 29 1 0 3.910612 1.720441 -3.602743 30 1 0 3.892744 2.151582 -1.896317 31 1 0 2.308314 -2.147300 -5.416081 32 1 0 2.670010 -0.441654 -5.272639 33 1 0 1.000148 -0.991905 -5.279517 34 1 0 1.415711 -3.866327 -3.029299 35 1 0 -0.007439 -2.852748 -2.895056 36 1 0 1.024093 -3.115217 -1.495685 37 1 0 3.897782 -2.237275 -1.533785 38 1 0 4.467341 -0.890862 -2.518073 39 1 0 4.290187 -2.482250 -3.215672 40 1 0 0.748929 0.983684 3.887051 41 1 0 2.092917 -0.159873 3.939561 42 1 0 0.440119 -0.763287 3.895622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359781 0.000000 3 N 2.362166 1.349042 0.000000 4 C 2.720276 2.327364 1.344605 0.000000 5 C 2.387287 2.724008 2.363808 1.363434 0.000000 6 C 1.407183 2.404894 2.781681 2.403183 1.404162 7 C 2.523339 3.770482 4.269777 3.780626 2.536762 8 Si 3.693132 4.794537 5.197692 4.644104 3.488793 9 C 3.465049 4.230098 4.688447 4.480331 3.773952 10 C 4.975668 6.215239 6.849171 6.422066 5.236015 11 C 4.988977 5.872395 5.866424 4.953013 3.830104 12 Si 3.973773 5.096272 5.408815 4.715170 3.454785 13 C 5.456415 6.709551 7.145746 6.461464 5.136917 14 C 4.053036 5.027270 5.500552 5.130716 4.181609 15 C 4.924364 5.739687 5.600390 4.569419 3.443469 16 C 3.722709 2.457034 1.494438 2.471825 3.736866 17 H 1.069414 2.099339 3.319808 3.789175 3.369300 18 H 2.129836 1.069492 2.062535 3.274588 3.792269 19 H 3.788054 3.276120 2.060094 1.068824 2.128660 20 H 3.370660 3.790507 3.315992 2.097735 1.067260 21 H 2.557217 3.913699 4.709046 4.494975 3.397015 22 H 4.536005 5.233373 5.638590 5.410088 4.743896 23 H 3.276419 3.739524 3.947594 3.714145 3.247785 24 H 3.137650 3.917483 4.654842 4.735850 4.136415 25 H 5.749857 6.905942 7.496881 7.070773 5.949918 26 H 4.798200 6.066410 6.890010 6.658674 5.543540 27 H 5.581680 6.870313 7.454162 6.913227 5.633160 28 H 5.765209 6.598713 6.599478 5.747056 4.737239 29 H 5.588610 6.548240 6.531943 5.529409 4.311932 30 H 4.835161 5.512253 5.273980 4.241608 3.265152 31 H 6.266829 7.473388 7.866198 7.156209 5.871564 32 H 5.926612 7.163309 7.503594 6.705410 5.345728 33 H 5.464199 6.787079 7.410200 6.891285 5.593275 34 H 5.111690 6.018035 6.398749 5.958839 5.037651 35 H 4.064428 5.122681 5.835946 5.668759 4.747968 36 H 3.604222 4.348222 4.730862 4.456836 3.736276 37 H 4.748747 5.345169 5.047741 4.018842 3.130566 38 H 5.204946 5.982350 5.724403 4.561277 3.421577 39 H 5.908284 6.745520 6.623494 5.605721 4.521517 40 H 4.078933 2.813472 2.111637 3.096770 4.288391 41 H 4.463855 3.325827 2.105999 2.546462 3.906994 42 H 3.994019 2.684549 2.109359 3.214130 4.380446 6 7 8 9 10 6 C 0.000000 7 C 1.489239 0.000000 8 Si 2.815401 1.953584 0.000000 9 C 3.175162 3.103210 1.885298 0.000000 10 C 4.320971 3.098219 1.878273 3.063277 0.000000 11 C 3.822711 3.183089 1.879782 3.059072 3.098853 12 Si 2.889981 1.939475 3.420135 4.950053 4.102083 13 C 4.450982 3.106423 3.832714 5.620617 3.659896 14 C 3.490094 3.045514 4.893795 6.102109 5.456342 15 C 3.645474 3.212388 4.339752 5.814550 5.376194 16 C 4.275997 5.763685 6.604250 5.887091 8.269629 17 H 2.153403 2.738837 3.849082 3.606440 4.759019 18 H 3.388188 4.650284 5.622508 4.859488 6.901651 19 H 3.383568 4.661445 5.390966 5.238955 7.225219 20 H 2.153934 2.769474 3.495891 4.124452 5.242168 21 H 2.092921 1.093008 2.427604 3.359490 2.985837 22 H 4.243597 4.050400 2.470560 1.088242 3.220913 23 H 3.003561 3.383730 2.511378 1.087267 4.025252 24 H 3.267323 3.271428 2.508564 1.087982 3.309444 25 H 5.139816 4.046586 2.464937 3.220341 1.088551 26 H 4.420648 3.260908 2.495236 3.296585 1.088119 27 H 4.776624 3.380794 2.511562 4.029392 1.084836 28 H 4.722301 4.110995 2.461565 3.219240 3.303787 29 H 4.312597 3.454770 2.510883 4.025940 3.322493 30 H 3.639651 3.406609 2.505254 3.290601 4.053513 31 H 5.277412 4.042900 4.903514 6.691884 4.702644 32 H 4.802038 3.427217 3.615388 5.490668 3.365013 33 H 4.670605 3.255317 3.879177 5.541904 3.284589 34 H 4.502375 4.014648 5.777583 7.107447 6.229765 35 H 3.783313 3.234640 5.007408 6.105812 5.296160 36 H 3.208677 3.258237 5.201648 6.160653 6.044988 37 H 3.586230 3.588362 4.913024 6.143911 6.149410 38 H 3.824861 3.394632 4.044222 5.506858 5.195982 39 H 4.674159 4.108604 5.189666 6.783060 5.983034 40 H 4.733639 6.181468 6.755997 5.751804 8.391735 41 H 4.743600 6.210994 7.028440 6.438961 8.785724 42 H 4.738650 6.206616 7.253576 6.595939 8.821884 11 12 13 14 15 11 C 0.000000 12 Si 3.998259 0.000000 13 C 4.321794 1.878626 0.000000 14 C 5.772678 1.883752 3.080993 0.000000 15 C 4.116492 1.885932 3.080955 3.053812 0.000000 16 C 7.173187 6.851708 8.619728 6.814135 6.900112 17 H 5.422204 4.195843 5.434422 4.100577 5.473110 18 H 6.821864 5.990361 7.545223 5.723176 6.742455 19 H 5.374699 5.406279 7.147702 5.880436 4.906884 20 H 3.333960 3.282930 4.856373 4.336236 2.796331 21 H 4.004819 2.370041 3.190869 2.977672 4.012417 22 H 3.281432 5.806834 6.249352 7.071923 6.617571 23 H 3.245635 5.197223 6.147949 6.297165 5.786898 24 H 4.021544 5.188733 5.874787 6.055407 6.300131 25 H 3.317215 5.118874 4.608318 6.534895 6.243958 26 H 4.048543 4.351350 3.952026 5.375811 5.880398 27 H 3.322252 3.842961 2.948123 5.264218 5.074456 28 H 1.088635 5.029309 5.150310 6.803088 5.172069 29 H 1.086232 3.721157 3.751320 5.592203 3.662131 30 H 1.087831 4.217366 4.915112 5.898131 3.977091 31 H 5.249041 2.461527 1.088435 3.222551 3.300295 32 H 3.730777 2.508672 1.086722 4.040396 3.278201 33 H 4.739274 2.502835 1.087194 3.345754 4.039737 34 H 6.478182 2.487710 3.304009 1.087994 3.242634 35 H 6.172501 2.498911 3.287791 1.088015 4.014471 36 H 6.063041 2.502742 4.036681 1.088607 3.282363 37 H 4.752807 2.510306 4.015928 3.137685 1.087489 38 H 3.386086 2.530758 3.462731 4.014810 1.084353 39 H 4.882005 2.452710 3.121517 3.360401 1.089663 40 H 7.353056 7.485801 9.171583 7.573018 7.628676 41 H 7.335640 7.123915 8.929818 7.168227 6.881897 42 H 7.972770 7.180605 8.970642 6.856083 7.329410 16 17 18 19 20 16 C 0.000000 17 H 4.556332 0.000000 18 H 2.585606 2.447601 0.000000 19 H 2.615412 4.856369 4.118329 0.000000 20 H 4.569417 4.279109 4.858008 2.438924 0.000000 21 H 6.171478 2.323862 4.610102 5.465096 3.797187 22 H 6.742065 4.620667 5.798052 6.075945 4.979931 23 H 5.041134 3.695519 4.414728 4.374906 3.646856 24 H 5.815779 3.003138 4.358116 5.612578 4.694352 25 H 8.858945 5.549132 7.558858 7.820222 5.920157 26 H 8.291500 4.355700 6.621829 7.558530 5.732111 27 H 8.915977 5.390779 7.611501 7.675911 5.494125 28 H 7.832396 6.140699 7.490892 6.120971 4.287603 29 H 7.876117 5.994577 7.532483 5.909119 3.651771 30 H 6.485907 5.461008 6.501744 4.506911 2.654017 31 H 9.308262 6.252843 8.299422 7.784984 5.535092 32 H 8.978587 5.981082 8.051547 7.316257 4.914523 33 H 8.893609 5.232472 7.520745 7.682560 5.482617 34 H 7.652187 5.174030 6.702667 6.605458 5.053157 35 H 7.147692 3.826228 5.675732 6.527175 5.052958 36 H 5.945182 3.807171 5.016182 5.179821 4.037627 37 H 6.229942 5.420764 6.330505 4.251267 2.567592 38 H 7.003449 5.827936 7.031140 4.784187 2.540740 39 H 7.891464 6.381675 7.721915 5.888539 3.859988 40 H 1.079613 4.819106 2.746716 3.245995 5.126103 41 H 1.077784 5.392524 3.615517 2.236769 4.544099 42 H 1.079015 4.687383 2.504720 3.439625 5.263498 21 22 23 24 25 21 H 0.000000 22 H 4.277532 0.000000 23 H 3.841232 1.750070 0.000000 24 H 3.196610 1.750977 1.760819 0.000000 25 H 3.997023 2.999347 4.215210 3.553920 0.000000 26 H 2.778863 3.542205 4.316062 3.175062 1.750834 27 H 3.308679 4.220142 4.909747 4.328130 1.750142 28 H 4.818126 3.068158 3.468527 4.240001 3.154231 29 H 4.268070 4.269695 4.275391 4.907581 3.628347 30 H 4.376071 3.622853 3.106323 4.286347 4.313593 31 H 4.108765 7.332801 7.179492 6.934258 5.619216 32 H 3.695917 5.972041 6.037528 5.909693 4.151131 33 H 2.984214 6.131372 6.213397 5.632282 4.252650 34 H 3.988825 8.049808 7.303948 7.106322 7.303351 35 H 2.783079 7.054353 6.430019 5.887919 6.381755 36 H 3.299844 7.196297 6.186166 6.083316 7.099696 37 H 4.392975 7.024462 5.951262 6.577798 7.029048 38 H 4.343522 6.196315 5.429952 6.157927 5.927345 39 H 4.783578 7.543931 6.821627 7.261348 6.848985 40 H 6.548539 6.493443 4.861901 5.642248 8.872648 41 H 6.758999 7.262830 5.521288 6.521652 9.366509 42 H 6.482065 7.499341 5.845509 6.390158 9.478639 26 27 28 29 30 26 H 0.000000 27 H 1.755930 0.000000 28 H 4.302510 3.609786 0.000000 29 H 4.323448 3.181760 1.749485 0.000000 30 H 4.913851 4.331025 1.747854 1.760140 0.000000 31 H 4.955626 3.909712 6.083041 4.562344 5.777504 32 H 3.921645 2.522906 4.446842 3.000384 4.429391 33 H 3.321827 2.587509 5.466597 4.317314 5.449281 34 H 6.191672 5.883935 7.516313 6.145352 6.605647 35 H 5.006430 5.150958 7.136175 6.063498 6.422790 36 H 5.959199 6.002165 7.114114 6.012926 6.010727 37 H 6.581097 5.970880 5.819016 4.465901 4.403808 38 H 5.868836 4.929433 4.388086 2.881903 3.158039 39 H 6.489613 5.505078 5.885890 4.237514 4.834363 40 H 8.396377 9.137380 7.886333 8.163092 6.685425 41 H 8.918130 9.370556 8.001963 7.982853 6.529906 42 H 8.739089 9.443139 8.685625 8.627787 7.345995 31 32 33 34 35 31 H 0.000000 32 H 1.749465 0.000000 33 H 1.750682 1.758199 0.000000 34 H 3.073845 4.281848 3.674027 0.000000 35 H 3.495131 4.316828 3.188044 1.752347 0.000000 36 H 4.237404 4.911452 4.338941 1.752000 1.758176 37 H 4.196037 4.325587 4.896707 3.324312 4.181222 38 H 3.826027 3.319611 4.433645 4.292690 4.900486 39 H 2.980237 3.319657 4.159922 3.195781 4.325466 40 H 9.938965 9.466893 9.380407 8.473672 7.828620 41 H 9.566834 9.234558 9.320827 7.922211 7.640357 42 H 9.597576 9.441021 9.195057 7.650828 7.118951 36 37 38 39 40 36 H 0.000000 37 H 3.005050 0.000000 38 H 4.224806 1.762398 0.000000 39 H 3.745180 1.744344 1.746581 0.000000 40 H 6.771304 7.048073 7.639773 8.660363 0.000000 41 H 6.278404 6.126227 6.919051 7.837014 1.765442 42 H 5.910905 6.603525 7.574317 8.267307 1.774077 41 42 41 H 0.000000 42 H 1.760052 0.000000 Interatomic angles: C1-C2-N3=121.3895 C2-N3-C4=119.5418 N3-C4-C5=121.5898 C2-C1-C6=120.7094 C1-C6-C7=121.169 C6-C7-Si8=108.9768 C7-Si8-C9=107.8594 C7-Si8-C10=107.8914 C9-Si8-C10=108.9629 C7-Si8-C11=112.258 C9-Si8-C11=108.6788 C10-Si8-C11=111.0938 C6-C7-Si12=114.25 Si8-C7-Si12=122.9286 C7-Si12-C13=108.8888 C7-Si12-C14=105.6007 C13-Si12-C14=109.9486 C7-Si12-C15=114.2203 C13-Si12-C15=109.8519 C14-Si12-C15=108.2109 C2-N3-C16=119.4714 C4-N3-C16=120.9791 C2-C1-H17=119.1033 C6-C1-H17=120.1865 C1-C2-H18=122.0486 N3-C2-H18=116.5618 N3-C4-H19=116.7483 C5-C4-H19=121.6618 C4-C5-H20=118.8102 C6-C7-H21=107.2948 Si8-C7-H21=101.9205 Si12-C7-H21= 98.9675 Si8-C9-H22=109.4308 Si8-C9-H23=112.525 H22-C9-H23=107.1127 Si8-C9-H24=112.2725 H22-C9-H24=107.1421 H23-C9-H24=108.0902 Si8-C10-H25=109.4712 Si8-C10-H26=111.7441 H25-C10-H26=107.0977 Si8-C10-H27=113.1657 H25-C10-H27=107.2707 H26-C10-H27=107.8182 Si8-C11-H28=109.1201 Si8-C11-H29=112.9299 H28-C11-H29=107.1066 Si8-C11-H30=112.4129 H28-C11-H30=106.8484 H29-C11-H30=108.1153 Si12-C13-H31=109.2042 Si12-C13-H32=112.8148 H31-C13-H32=107.0841 Si12-C13-H33=112.3445 H31-C13-H33=107.1585 H32-C13-H33=107.9519 Si12-C14-H34=110.8128 Si12-C14-H35=111.6493 H34-C14-H35=107.2791 Si12-C14-H36=111.9058 H34-C14-H36=107.206 H35-C14-H36=107.7543 Si12-C15-H37=112.3874 Si12-C15-H38=114.1321 H37-C15-H38=108.4807 Si12-C15-H39=108.0236 H37-C15-H39=106.4905 H38-C15-H39=106.9097 N3-C16-H40=109.1794 N3-C16-H41=108.8401 H40-C16-H41=109.834 N3-C16-H42=109.0339 H40-C16-H42=110.5416 H41-C16-H42=109.3822 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.691349 0.065657 -1.369631 2 6 0 -3.035612 0.022444 -1.169397 3 7 0 -3.556961 -0.186125 0.057228 4 6 0 -2.734320 -0.351694 1.107853 5 6 0 -1.378718 -0.318966 0.965635 6 6 0 -0.798822 -0.114655 -0.296763 7 6 0 0.673437 -0.004476 -0.492074 8 14 0 1.254813 1.779278 0.052640 9 6 0 -0.132255 2.989199 -0.355384 10 6 0 2.772106 2.226057 -0.960338 11 6 0 1.617748 1.878375 1.894389 12 14 0 1.658503 -1.615419 -0.049273 13 6 0 3.488416 -1.309867 -0.344723 14 6 0 1.027945 -2.936727 -1.234627 15 6 0 1.387918 -2.227730 1.713849 16 6 0 -5.041055 -0.207223 0.231485 17 1 0 -1.317743 0.233715 -2.357468 18 1 0 -3.733068 0.153151 -1.969574 19 1 0 -3.194968 -0.508654 2.059458 20 1 0 -0.767506 -0.450099 1.830659 21 1 0 0.857605 0.017177 -1.569237 22 1 0 0.207333 4.005916 -0.167671 23 1 0 -1.017342 2.829582 0.255594 24 1 0 -0.429650 2.938287 -1.400693 25 1 0 3.051224 3.258874 -0.759530 26 1 0 2.580764 2.148308 -2.028676 27 1 0 3.634646 1.609072 -0.731816 28 1 0 1.887135 2.901664 2.150191 29 1 0 2.446371 1.244634 2.197140 30 1 0 0.753634 1.618539 2.501983 31 1 0 4.025682 -2.253462 -0.269454 32 1 0 3.926056 -0.634193 0.385278 33 1 0 3.685536 -0.906648 -1.334949 34 1 0 1.544168 -3.880477 -1.071593 35 1 0 1.190032 -2.654872 -2.272925 36 1 0 -0.036266 -3.125044 -1.104029 37 1 0 0.427511 -2.722635 1.837621 38 1 0 1.476601 -1.455464 2.469866 39 1 0 2.151009 -2.974271 1.932330 40 1 0 -5.428410 0.791243 0.095155 41 1 0 -5.269874 -0.555696 1.225379 42 1 0 -5.470807 -0.882169 -0.492417 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5441422 0.3082653 0.2438260 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1423.8375545015 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.67821416 A.U. after 13 cycles Convg = 0.3984D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000132588 -0.003893014 -0.000352445 2 6 0.000152357 -0.000086913 0.000306288 3 7 -0.000339144 -0.000111528 -0.000213122 4 6 0.000087337 0.000063619 0.000191144 5 6 -0.000072498 -0.000376048 -0.000533341 6 6 -0.000551147 0.002955702 0.001070448 7 6 -0.002243887 -0.001433969 -0.000483570 8 14 0.002306785 -0.002576217 -0.002462462 9 6 -0.000128770 -0.000227449 0.000280688 10 6 -0.000061938 0.000192085 0.000116808 11 6 -0.000163310 -0.000300948 0.000836772 12 14 0.002975121 0.000844305 0.000496084 13 6 -0.000325755 -0.000077300 0.000164796 14 6 -0.000772385 0.000745106 0.000379582 15 6 -0.000899219 -0.001079748 -0.000297765 16 6 0.000156721 -0.000016865 0.000039657 17 1 0.000315728 0.000033780 0.000328518 18 1 0.000011780 0.000024552 -0.000021887 19 1 -0.000000289 -0.000009509 0.000023343 20 1 0.000196501 -0.000214076 -0.000442797 21 1 -0.002636781 0.003069787 0.001590674 22 1 0.000003019 -0.000091299 -0.000211733 23 1 -0.000171783 0.000246908 -0.000083537 24 1 0.000104151 0.000201175 -0.000057355 25 1 -0.000034078 -0.000003325 -0.000046721 26 1 -0.000028588 0.000018065 -0.000023638 27 1 0.000251979 -0.000083670 -0.000013150 28 1 0.000319945 -0.000042196 -0.000095720 29 1 0.000098301 -0.000952286 -0.000250730 30 1 0.000305259 -0.000151620 -0.000054463 31 1 -0.000009402 -0.000002683 -0.000003807 32 1 0.000161548 0.000371793 0.000237937 33 1 0.000029616 -0.000091004 -0.000107260 34 1 0.000186198 0.000282957 -0.000130079 35 1 -0.000167283 -0.000360023 -0.000084060 36 1 0.000072629 -0.000047227 -0.000136670 37 1 -0.000422717 0.000770987 0.000268584 38 1 0.000925769 0.001948227 -0.000595125 39 1 0.000247305 0.000444845 0.000397289 40 1 -0.000028347 -0.000041063 -0.000034739 41 1 0.000036999 0.000046427 0.000012164 42 1 -0.000020318 0.000009657 -0.000004603 ------------------------------------------------------------------- Cartesian Forces: Max 0.003893014 RMS 0.000862316 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000678( 1) 3 N 2 -0.000487( 2) 1 -0.004280( 42) 4 C 3 0.000553( 3) 2 -0.001808( 43) 1 -0.002892( 82) 0 5 C 4 0.000981( 4) 3 -0.000423( 44) 2 -0.001277( 83) 0 6 C 1 -0.000924( 5) 2 -0.004992( 45) 3 -0.003006( 84) 0 7 C 6 0.000439( 6) 1 0.004774( 46) 2 -0.001751( 85) 0 8 Si 7 -0.002505( 7) 6 0.012316( 47) 1 0.018747( 86) 0 9 C 8 0.000112( 8) 7 0.001174( 48) 6 -0.001078( 87) 0 10 C 8 -0.000069( 9) 7 0.000405( 49) 6 -0.000656( 88) 0 11 C 8 0.000219( 10) 7 -0.006960( 50) 6 0.000835( 89) 0 12 Si 7 -0.002338( 11) 6 -0.001110( 51) 1 -0.018563( 90) 0 13 C 12 -0.000259( 12) 7 -0.001151( 52) 6 0.000455( 91) 0 14 C 12 -0.000110( 13) 7 -0.001585( 53) 6 0.001130( 92) 0 15 C 12 -0.000551( 14) 7 -0.007554( 54) 6 -0.005449( 93) 0 16 C 3 0.000008( 15) 2 0.000353( 55) 1 0.000009( 94) 0 17 H 1 -0.000436( 16) 2 -0.000270( 56) 3 0.000060( 95) 0 18 H 2 -0.000022( 17) 1 -0.000025( 57) 6 -0.000042( 96) 0 19 H 4 0.000013( 18) 3 -0.000039( 58) 2 0.000017( 97) 0 20 H 5 0.000371( 19) 4 0.000627( 59) 3 0.000381( 98) 0 21 H 7 0.001537( 20) 6 -0.004183( 60) 1 0.006956( 99) 0 22 H 9 -0.000020( 21) 8 -0.000420( 61) 7 0.000204( 100) 0 23 H 9 -0.000163( 22) 8 0.000507( 62) 7 0.000189( 101) 0 24 H 9 -0.000149( 23) 8 0.000211( 63) 7 -0.000281( 102) 0 25 H 10 0.000007( 24) 8 0.000117( 64) 7 -0.000014( 103) 0 26 H 10 0.000023( 25) 8 0.000061( 65) 7 0.000033( 104) 0 27 H 10 0.000159( 26) 8 -0.000389( 66) 7 -0.000182( 105) 0 28 H 11 0.000019( 27) 8 0.000657( 67) 7 -0.000203( 106) 0 29 H 11 0.000731( 28) 8 -0.000844( 68) 7 -0.000993( 107) 0 30 H 11 0.000115( 29) 8 0.000500( 69) 7 0.000412( 108) 0 31 H 13 0.000001( 30) 12 0.000007( 70) 7 0.000019( 109) 0 32 H 13 0.000292( 31) 12 -0.000684( 71) 7 -0.000300( 110) 0 33 H 13 -0.000012( 32) 12 0.000218( 72) 7 -0.000183( 111) 0 34 H 14 -0.000115( 33) 12 -0.000704( 73) 7 -0.000068( 112) 0 35 H 14 0.000149( 34) 12 0.000665( 74) 7 0.000371( 113) 0 36 H 14 -0.000129( 35) 12 0.000022( 75) 7 -0.000186( 114) 0 37 H 15 -0.000106( 36) 12 -0.000906( 76) 7 -0.001520( 115) 0 38 H 15 0.002126( 37) 12 -0.001102( 77) 7 -0.000833( 116) 0 39 H 15 -0.000441( 38) 12 0.000890( 78) 7 0.000368( 117) 0 40 H 16 -0.000038( 39) 3 -0.000047( 79) 2 0.000080( 118) 0 41 H 16 0.000031( 40) 3 0.000003( 80) 2 0.000101( 119) 0 42 H 16 0.000004( 41) 3 -0.000011( 81) 2 -0.000042( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.018747224 RMS 0.003143877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 2 out of a maximum of 130 on scan point 12 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 Trust test= 1.04D+00 RLast= 2.01D-01 DXMaxT set to 2.83D-01 Eigenvalues --- 0.00130 0.00304 0.00458 0.00646 0.00742 Eigenvalues --- 0.00872 0.01160 0.02103 0.03595 0.04099 Eigenvalues --- 0.05140 0.06702 0.07677 0.07745 0.07856 Eigenvalues --- 0.07998 0.08071 0.08207 0.08275 0.08484 Eigenvalues --- 0.08510 0.08921 0.09205 0.09361 0.09696 Eigenvalues --- 0.09979 0.10687 0.13078 0.13176 0.16045 Eigenvalues --- 0.16939 0.17720 0.17820 0.18319 0.18685 Eigenvalues --- 0.18749 0.19379 0.19634 0.19908 0.20098 Eigenvalues --- 0.20560 0.21072 0.21397 0.21810 0.22283 Eigenvalues --- 0.23120 0.24358 0.26508 0.28236 0.28445 Eigenvalues --- 0.29905 0.30129 0.30268 0.30689 0.31158 Eigenvalues --- 0.31483 0.31655 0.31738 0.32333 0.32492 Eigenvalues --- 0.32705 0.33111 0.33238 0.33667 0.33811 Eigenvalues --- 0.33903 0.34080 0.34223 0.34822 0.35098 Eigenvalues --- 0.35137 0.36087 0.36138 0.36403 0.37622 Eigenvalues --- 0.38110 0.38336 0.38367 0.38405 0.38416 Eigenvalues --- 0.38456 0.38502 0.38528 0.38584 0.38611 Eigenvalues --- 0.38667 0.38759 0.38983 0.39199 0.39289 Eigenvalues --- 0.39472 0.39551 0.39875 0.40268 0.40637 Eigenvalues --- 0.40812 0.41166 0.41249 0.41316 0.41614 Eigenvalues --- 0.42670 0.43796 0.44862 0.46638 0.47272 Eigenvalues --- 0.49211 0.50057 0.51844 0.54331 0.56262 Eigenvalues --- 0.58887 0.61755 0.67759 0.76387 0.83955 Eigenvalues --- 0.98871 2.12087 3.47269 24.156251000.00000 RFO step: Lambda=-1.65691471D-03. Quartic linear search produced a step of 0.82888. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.56961 -0.00068 0.00108 0.00003 0.00111 2.57073 r2 2.54932 -0.00049 -0.00050 -0.00101 -0.00151 2.54781 r3 2.54094 0.00055 0.00154 -0.00020 0.00134 2.54228 r4 2.57652 0.00098 -0.00099 -0.00029 -0.00128 2.57524 r5 2.65919 -0.00092 -0.00192 0.00070 -0.00122 2.65797 r6 2.81425 0.00044 -0.00232 0.00238 0.00006 2.81432 r7 3.69174 -0.00250 -0.00712 -0.00578 -0.01290 3.67884 r8 3.56270 0.00011 -0.00040 0.00107 0.00067 3.56337 r9 3.54942 -0.00007 -0.00023 0.00017 -0.00006 3.54937 r10 3.55227 0.00022 -0.00051 0.00289 0.00238 3.55465 r11 3.66508 -0.00234 -0.00109 0.00132 0.00023 3.66530 r12 3.55009 -0.00026 -0.00093 0.00076 -0.00017 3.54992 r13 3.55978 -0.00011 0.00000 -0.00111 -0.00111 3.55867 r14 3.56389 -0.00055 -0.00249 -0.00045 -0.00294 3.56096 r15 2.82408 0.00001 0.00024 -0.00017 0.00007 2.82415 r16 2.02090 -0.00044 0.00075 -0.00121 -0.00046 2.02044 r17 2.02105 -0.00002 0.00008 -0.00016 -0.00009 2.02096 r18 2.01978 0.00001 -0.00008 0.00019 0.00011 2.01990 r19 2.01683 0.00037 0.00163 -0.00248 -0.00086 2.01597 r20 2.06549 0.00154 0.00126 -0.00255 -0.00129 2.06419 r21 2.05648 -0.00002 -0.00036 0.00005 -0.00031 2.05617 r22 2.05464 -0.00016 0.00042 -0.00053 -0.00011 2.05452 r23 2.05599 -0.00015 0.00063 0.00004 0.00067 2.05665 r24 2.05706 0.00001 -0.00012 0.00024 0.00012 2.05718 r25 2.05625 0.00002 -0.00013 0.00018 0.00005 2.05630 r26 2.05004 0.00016 0.00072 -0.00143 -0.00071 2.04933 r27 2.05722 0.00002 0.00023 -0.00036 -0.00013 2.05709 r28 2.05268 0.00073 0.00007 0.00060 0.00067 2.05335 r29 2.05570 0.00011 0.00001 0.00002 0.00003 2.05574 r30 2.05684 0.00000 -0.00010 0.00013 0.00003 2.05687 r31 2.05361 0.00029 0.00018 -0.00058 -0.00040 2.05321 r32 2.05450 -0.00001 0.00013 -0.00007 0.00006 2.05456 r33 2.05601 -0.00011 -0.00012 0.00018 0.00007 2.05608 r34 2.05605 0.00015 0.00012 -0.00004 0.00008 2.05613 r35 2.05717 -0.00013 0.00032 -0.00107 -0.00075 2.05642 r36 2.05506 -0.00011 0.00076 -0.00195 -0.00119 2.05387 r37 2.04913 0.00213 -0.00137 0.00582 0.00445 2.05358 r38 2.05916 -0.00044 0.00076 -0.00247 -0.00171 2.05745 r39 2.04017 -0.00004 0.00007 0.00009 0.00015 2.04032 r40 2.03672 0.00003 -0.00004 0.00028 0.00024 2.03696 r41 2.03904 0.00000 -0.00006 -0.00033 -0.00039 2.03865 a1 2.11865 -0.00428 0.00020 -0.00007 0.00013 2.11878 a2 2.08640 -0.00181 0.00116 -0.00137 -0.00021 2.08619 a3 2.12214 -0.00042 -0.00094 0.00128 0.00034 2.12249 a4 2.10678 -0.00499 -0.00224 0.00236 0.00012 2.10689 a5 2.11480 0.00477 0.00657 -0.00951 -0.00294 2.11185 a6 1.90200 0.01232 -0.00479 0.02283 0.01804 1.92005 a7 1.88250 0.00117 -0.01557 0.00928 -0.00629 1.87621 a8 1.88306 0.00040 -0.00253 0.00860 0.00607 1.88913 a9 1.95927 -0.00696 0.00962 -0.01784 -0.00821 1.95106 a10 1.99404 -0.00111 -0.01346 -0.01002 -0.02348 1.97056 a11 1.90047 -0.00115 0.00063 0.01341 0.01404 1.91451 a12 1.84308 -0.00158 -0.00651 0.01484 0.00833 1.85141 a13 1.99352 -0.00755 -0.00802 -0.00963 -0.01765 1.97588 a14 2.08517 0.00035 -0.00057 0.00308 0.00251 2.08768 a15 2.07874 -0.00027 0.00195 -0.00246 -0.00052 2.07823 a16 2.13015 -0.00002 0.00001 -0.00074 -0.00073 2.12942 a17 2.03764 -0.00004 -0.00027 -0.00033 -0.00060 2.03705 a18 2.07363 0.00063 0.00306 -0.00269 0.00037 2.07400 a19 1.87265 -0.00418 -0.00715 0.01664 0.00948 1.88213 a20 1.90993 -0.00042 0.00640 0.00113 0.00753 1.91746 a21 1.96393 0.00051 -0.00405 0.00673 0.00267 1.96661 a22 1.95952 0.00021 -0.00305 -0.00642 -0.00948 1.95005 a23 1.91063 0.00012 0.00227 -0.00345 -0.00118 1.90945 a24 1.95030 0.00006 0.00148 -0.00428 -0.00280 1.94750 a25 1.97511 -0.00039 -0.00405 0.00845 0.00440 1.97951 a26 1.90451 0.00066 -0.00043 0.00231 0.00189 1.90639 a27 1.97100 -0.00084 -0.00002 -0.00552 -0.00554 1.96545 a28 1.96197 0.00050 0.00037 0.00659 0.00696 1.96894 a29 1.90597 0.00001 0.00384 -0.00593 -0.00209 1.90388 a30 1.96899 -0.00068 -0.00244 0.00394 0.00151 1.97050 a31 1.96078 0.00022 -0.00168 0.00192 0.00024 1.96102 a32 1.93405 -0.00070 0.00142 -0.00391 -0.00249 1.93156 a33 1.94865 0.00067 0.00040 -0.00031 0.00009 1.94874 a34 1.95312 0.00002 -0.00117 0.00317 0.00200 1.95513 a35 1.96153 -0.00091 -0.00074 0.00070 -0.00004 1.96149 a36 1.99198 -0.00110 -0.00570 0.00151 -0.00418 1.98780 a37 1.88537 0.00089 0.00518 -0.00218 0.00300 1.88837 a38 1.90554 -0.00005 0.00020 0.00027 0.00048 1.90602 a39 1.89962 0.00000 -0.00006 0.00038 0.00032 1.89994 a40 1.90300 -0.00001 -0.00007 -0.00067 -0.00074 1.90226 d1 0.00323 -0.00289 -0.00355 0.00287 -0.00068 0.00256 d2 -0.00407 -0.00128 0.00461 -0.00402 0.00060 -0.00348 d3 0.00628 -0.00301 -0.00584 0.00231 -0.00353 0.00275 d4 3.19343 -0.00175 -0.00639 -0.01387 -0.02027 3.17316 d6 5.69979 -0.00108 -0.02278 -0.03335 -0.05613 5.64366 d7 3.64787 -0.00066 -0.02164 -0.02931 -0.05095 3.59692 d8 1.50574 0.00083 -0.02348 -0.02448 -0.04796 1.45778 d10 3.14408 0.00045 0.00665 0.03420 0.04085 3.18494 d11 1.08408 0.00113 0.00694 0.02372 0.03065 1.11474 d12 5.29423 -0.00545 0.01884 0.00479 0.02363 5.31786 d13 3.12734 0.00001 -0.00344 -0.00630 -0.00974 3.11760 d14 3.14204 0.00006 -0.00111 -0.00010 -0.00121 3.14083 d15 3.14548 -0.00004 -0.00386 0.00115 -0.00271 3.14277 d16 3.13599 0.00002 0.00498 -0.00193 0.00306 3.13904 d17 3.13563 0.00038 0.00632 -0.00115 0.00517 3.14080 d18 6.08459 0.00696 0.10968 -0.01897 0.09071 6.17530 d19 3.25342 0.00020 0.01348 0.02954 0.04302 3.29645 d20 1.17730 0.00019 0.01175 0.02257 0.03433 1.21163 d21 5.32741 -0.00028 0.01825 0.02298 0.04123 5.36864 d22 3.03023 -0.00001 0.00353 -0.00300 0.00053 3.03076 d23 0.96250 0.00003 0.00073 0.00293 0.00365 0.96615 d24 5.11748 -0.00018 0.00246 -0.00014 0.00232 5.11980 d25 3.19133 -0.00020 -0.00833 -0.02011 -0.02844 3.16289 d26 1.11452 -0.00099 -0.00856 -0.01574 -0.02429 1.09023 d27 5.25687 0.00041 -0.01003 -0.01307 -0.02311 5.23377 d28 3.31508 0.00002 -0.01138 -0.01520 -0.02658 3.28850 d29 1.23904 -0.00030 -0.01331 -0.01275 -0.02606 1.21298 d30 5.38759 -0.00018 -0.00939 -0.01844 -0.02783 5.35976 d31 3.12161 -0.00007 -0.00360 0.00165 -0.00196 3.11965 d32 1.03556 0.00037 -0.00422 0.00487 0.00064 1.03620 d33 5.20902 -0.00019 -0.00383 0.00170 -0.00213 5.20689 d34 1.33034 -0.00152 -0.03060 -0.08936 -0.11997 1.21037 d35 -0.83507 -0.00083 -0.02144 -0.09733 -0.11877 -0.95384 d36 3.37560 0.00037 -0.02441 -0.09347 -0.11788 3.25772 d37 -1.22232 0.00008 -0.01810 -0.08397 -0.10206 -1.32439 d38 2.96848 0.00010 -0.01858 -0.08661 -0.10519 2.86329 d39 0.88714 -0.00004 -0.01784 -0.08505 -0.10289 0.78425 d5 7.99788 0.01875 0.09016 0.04828 0.13844 8.13632 d9 4.18879 -0.01856 0.00000 0.00000 0.00000 4.18879 Item Value Threshold Converged? Maximum Force 0.018747 0.002500 NO RMS Force 0.002659 0.001667 NO Maximum Displacement 0.138435 0.010000 NO RMS Displacement 0.032238 0.006667 NO Predicted change in Energy=-1.941071D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.360371( 1) 3 3 N 2 1.348245( 2) 1 121.397( 42) 4 4 C 3 1.345315( 3) 2 119.530( 43) 1 0.147( 82) 0 5 5 C 4 1.362757( 4) 3 121.610( 44) 2 -0.199( 83) 0 6 6 C 1 1.406537( 5) 2 120.716( 45) 3 0.158( 84) 0 7 7 C 6 1.489273( 6) 1 121.000( 46) 2 181.809( 85) 0 8 8 Si 7 1.946756( 7) 6 110.010( 47) 1 466.177( 86) 0 9 9 C 8 1.885655( 8) 7 107.499( 48) 6 323.358( 87) 0 10 10 C 8 1.878244( 9) 7 108.239( 49) 6 206.088( 88) 0 11 11 C 8 1.881042( 10) 7 111.787( 50) 6 83.525( 89) 0 12 12 Si 7 1.939594( 11) 6 112.905( 51) 1 240.000( 90) 0 13 13 C 12 1.878536( 12) 7 109.693( 52) 6 182.484( 91) 0 14 14 C 12 1.883166( 13) 7 106.078( 53) 6 63.870( 92) 0 15 15 C 12 1.884378( 14) 7 113.209( 54) 6 304.691( 93) 0 16 16 C 3 1.494475( 15) 2 119.615( 55) 1 178.625( 94) 0 17 17 H 1 1.069170( 16) 2 119.074( 56) 3 179.956( 95) 0 18 18 H 2 1.069446( 17) 1 122.007( 57) 6 180.067( 96) 0 19 19 H 4 1.068884( 18) 3 116.714( 58) 2 179.854( 97) 0 20 20 H 5 1.066808( 19) 4 118.831( 59) 3 179.954( 98) 0 21 21 H 7 1.092323( 20) 6 107.838( 60) 1 353.819( 99) 0 22 22 H 9 1.088080( 21) 8 109.862( 61) 7 188.873(100) 0 23 23 H 9 1.087208( 22) 8 112.678( 62) 7 69.421(101) 0 24 24 H 9 1.088335( 23) 8 111.730( 63) 7 307.601(102) 0 25 25 H 10 1.088613( 24) 8 109.403( 64) 7 173.650(103) 0 26 26 H 10 1.088147( 25) 8 111.584( 65) 7 55.356(104) 0 27 27 H 10 1.084457( 26) 8 113.418( 66) 7 293.343(105) 0 28 28 H 11 1.088566( 27) 8 109.228( 67) 7 181.220(106) 0 29 29 H 11 1.086587( 28) 8 112.612( 68) 7 62.466(107) 0 30 30 H 11 1.087849( 29) 8 112.812( 69) 7 299.873(108) 0 31 31 H 13 1.088450( 30) 12 109.084( 70) 7 188.417(109) 0 32 32 H 13 1.086511( 31) 12 112.901( 71) 7 69.499(110) 0 33 33 H 13 1.087224( 32) 12 112.358( 72) 7 307.092(111) 0 34 34 H 14 1.088030( 33) 12 110.670( 73) 7 178.743(112) 0 35 35 H 14 1.088057( 34) 12 111.655( 74) 7 59.370(113) 0 36 36 H 14 1.088212( 35) 12 112.020( 75) 7 298.333(114) 0 37 37 H 15 1.086859( 36) 12 112.385( 76) 7 69.349(115) 0 38 38 H 15 1.086706( 37) 12 113.893( 77) 7 -54.651(116) 0 39 39 H 15 1.088757( 38) 12 108.196( 78) 7 186.653(117) 0 40 40 H 16 1.079693( 39) 3 109.207( 79) 2 -75.882(118) 0 41 41 H 16 1.077912( 40) 3 108.858( 80) 2 164.054(119) 0 42 42 H 16 1.078807( 41) 3 108.992( 81) 2 44.934(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.360371 3 7 0 1.150829 0.000000 2.062764 4 6 0 2.326635 0.002994 1.409048 5 6 0 2.386955 0.002010 0.047628 6 6 0 1.209209 -0.003327 -0.718436 7 6 0 1.217032 0.036944 -2.207143 8 14 0 1.763215 1.801115 -2.822969 9 6 0 1.036690 3.068083 -1.630220 10 6 0 1.024262 2.083967 -4.526419 11 6 0 3.635492 1.978211 -2.862177 12 14 0 2.084959 -1.506074 -2.999497 13 6 0 2.111312 -1.326840 -4.869277 14 6 0 1.042488 -2.997336 -2.514000 15 6 0 3.844433 -1.768927 -2.378177 16 6 0 1.104548 0.031168 3.556197 17 1 0 -0.934450 -0.000710 -0.519546 18 1 0 -0.906875 0.001431 1.927197 19 1 0 3.210548 0.005294 2.010053 20 1 0 3.343374 0.005240 -0.424951 21 1 0 0.183109 -0.046257 -2.549562 22 1 0 1.184479 4.072221 -2.022373 23 1 0 1.502368 3.034651 -0.648361 24 1 0 -0.034885 2.930035 -1.499293 25 1 0 1.223158 3.106787 -4.841632 26 1 0 -0.056325 1.956068 -4.520258 27 1 0 1.431925 1.427703 -5.287455 28 1 0 3.893712 2.983442 -3.190521 29 1 0 4.106143 1.286469 -3.555467 30 1 0 4.092893 1.838654 -1.885078 31 1 0 2.461950 -2.257729 -5.311116 32 1 0 2.779653 -0.540565 -5.209272 33 1 0 1.124202 -1.128826 -5.279719 34 1 0 1.453937 -3.909221 -2.941768 35 1 0 0.019387 -2.905989 -2.872870 36 1 0 1.005757 -3.135694 -1.435245 37 1 0 3.873555 -2.082332 -1.337892 38 1 0 4.487209 -0.900690 -2.496211 39 1 0 4.292384 -2.575188 -2.956689 40 1 0 0.857344 1.030039 3.883131 41 1 0 2.070511 -0.253343 3.940727 42 1 0 0.362937 -0.673219 3.899236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360371 0.000000 3 N 2.362076 1.348245 0.000000 4 C 2.720048 2.327147 1.345315 0.000000 5 C 2.387431 2.724124 2.364061 1.362757 0.000000 6 C 1.406537 2.404919 2.781815 2.403096 1.404980 7 C 2.520717 3.769574 4.270581 3.782752 2.540459 8 Si 3.784455 4.883981 5.243035 4.632564 3.444729 9 C 3.625669 4.408117 4.802530 4.505095 3.746891 10 C 5.087288 6.328217 6.912038 6.423115 5.207051 11 C 5.032114 5.912701 5.860197 4.884461 3.732449 12 Si 3.951240 5.061992 5.363520 4.665937 3.413281 13 C 5.470649 6.710190 7.122936 6.421230 5.100762 14 C 4.048580 5.008149 5.471977 5.103070 4.167206 15 C 4.854327 5.646725 5.486945 4.448201 3.338411 16 C 3.723914 2.458180 1.494475 2.470737 3.735703 17 H 1.069170 2.099353 3.319144 3.788689 3.369484 18 H 2.129909 1.069446 2.062165 3.274762 3.792373 19 H 3.787870 3.275627 2.060400 1.068884 2.128246 20 H 3.370276 3.790192 3.316023 2.096978 1.066808 21 H 2.556547 3.914491 4.712979 4.501969 3.406561 22 H 4.698507 5.424843 5.768228 5.444059 4.722020 23 H 3.447693 3.937159 4.084469 3.755435 3.234780 24 H 3.291535 4.094386 4.762276 4.754240 4.102634 25 H 5.881296 7.043655 7.571528 7.065564 5.907531 26 H 4.925658 6.197674 6.972775 6.682041 5.536564 27 H 5.660912 6.948549 7.492868 6.904597 5.604265 28 H 5.851610 6.691228 6.634858 5.700424 4.652404 29 H 5.581824 6.533060 6.477145 5.427741 4.193773 30 H 4.866820 5.537631 5.255649 4.164202 3.165254 31 H 6.274272 7.461050 7.822435 7.091529 5.816200 32 H 5.929182 7.153942 7.471800 6.656039 5.299396 33 H 5.514845 6.828534 7.428797 6.889592 5.590524 34 H 5.103914 5.992023 6.357611 5.915795 5.010463 35 H 4.086384 5.134732 5.838272 5.667486 4.753014 36 H 3.592221 4.319675 4.699967 4.436901 3.735212 37 H 4.596791 5.159570 4.828437 3.779845 2.911036 38 H 5.213191 5.984940 5.720745 4.553655 3.420095 39 H 5.813619 6.610080 6.457234 5.437909 4.393009 40 H 4.107886 2.856631 2.112073 3.055278 4.255307 41 H 4.458758 3.318047 2.106357 2.557480 3.914277 42 H 3.973536 2.651563 2.108703 3.242593 4.403121 6 7 8 9 10 6 C 0.000000 7 C 1.489273 0.000000 8 Si 2.827011 1.946756 0.000000 9 C 3.208531 3.090820 1.885655 0.000000 10 C 4.346463 3.099436 1.878244 3.058857 0.000000 11 C 3.795914 3.169626 1.881042 3.075599 3.098291 12 Si 2.868524 1.939594 3.327489 4.888425 4.042891 13 C 4.449152 3.121954 3.754018 5.564319 3.596225 14 C 3.495130 3.054747 4.862103 6.129470 5.465327 15 C 3.580013 3.192751 4.156262 5.642653 5.235753 16 C 4.276053 5.764441 6.652842 6.010522 8.339611 17 H 2.152867 2.734644 3.978659 3.812674 4.923156 18 H 3.387802 4.648119 5.738669 5.083013 7.050915 19 H 3.383798 4.664746 5.355170 5.230480 7.199041 20 H 2.154268 2.774625 3.387117 4.019263 5.149896 21 H 2.099463 1.092323 2.446277 3.357514 3.025452 22 H 4.279130 4.039636 2.476653 1.088080 3.201417 23 H 3.052894 3.390792 2.513676 1.087208 4.021408 24 H 3.280566 3.230840 2.501947 1.088335 3.316793 25 H 5.164663 4.045307 2.464029 3.217054 1.088613 26 H 4.460342 3.264196 2.493096 3.283836 1.088147 27 H 4.793055 3.386548 2.514534 4.027707 1.084457 28 H 4.715776 4.100426 2.464144 3.256421 3.290504 29 H 4.254944 3.424361 2.508132 4.037607 3.328174 30 H 3.615188 3.408880 2.511662 3.304062 4.056274 31 H 5.267295 4.055858 4.811790 6.629075 4.640369 32 H 4.787748 3.433377 3.494433 5.373070 3.230458 33 H 4.698859 3.287607 3.876663 5.562423 3.301438 34 H 4.501012 4.020946 5.719939 7.111752 6.214020 35 H 3.805616 3.246290 5.019986 6.186164 5.351977 36 H 3.219772 3.272017 5.183783 6.206917 6.066347 37 H 3.435802 3.507712 4.662634 5.887278 5.970195 38 H 3.835496 3.414201 3.850541 5.329839 5.002192 39 H 4.596761 4.104002 5.056343 6.648727 5.903592 40 H 4.729278 6.181186 6.810796 5.880717 8.476979 41 H 4.744697 6.213614 7.075508 6.567808 8.845915 42 H 4.742133 6.206584 7.298709 6.710154 8.889944 11 12 13 14 15 11 C 0.000000 12 Si 3.816183 0.000000 13 C 4.156312 1.878536 0.000000 14 C 5.621473 1.883166 3.079004 0.000000 15 C 3.784040 1.884378 3.066713 3.062406 0.000000 16 C 7.168834 6.804517 8.593391 6.784024 6.779684 17 H 5.503491 4.187255 5.473156 4.106811 5.423912 18 H 6.890490 5.957848 7.554191 5.702355 6.651717 19 H 5.273671 5.352269 7.092819 5.846651 4.775588 20 H 3.149288 3.239748 4.800463 4.321304 2.685856 21 H 4.014367 2.439374 3.277032 3.073868 4.049971 22 H 3.331309 5.734371 6.173633 7.088053 6.428139 23 H 3.250733 5.146400 6.099963 6.330637 5.617107 24 H 4.029279 5.140371 5.838145 6.109344 6.156443 25 H 3.318325 5.041295 4.521795 6.535352 6.059067 26 H 4.047126 4.345600 3.949423 5.456067 5.803448 27 H 3.322760 3.777334 2.867742 5.236857 4.950004 28 H 1.088566 4.843948 4.957187 6.660094 4.821550 29 H 1.086587 3.491788 3.540456 5.368577 3.284806 30 H 1.087849 4.057208 4.780425 5.752157 3.649592 31 H 5.031668 2.459815 1.088450 3.222693 3.279073 32 H 3.547611 2.509565 1.086511 4.039549 3.264619 33 H 4.669557 2.502955 1.087224 3.338743 4.028441 34 H 6.279121 2.485283 3.288787 1.088030 3.257754 35 H 6.077148 2.498476 3.294768 1.088057 4.021020 36 H 5.924834 2.503442 4.035688 1.088212 3.288655 37 H 4.343746 2.508401 4.018326 3.199281 1.086859 38 H 3.024471 2.527962 3.384957 4.032659 1.086706 39 H 4.601508 2.453072 3.158076 3.306963 1.088757 40 H 7.356380 7.437034 9.150517 7.561568 7.480701 41 H 7.328609 7.052393 8.875259 7.088711 6.735899 42 H 7.965953 7.159017 8.964979 6.855137 7.261357 16 17 18 19 20 16 C 0.000000 17 H 4.557435 0.000000 18 H 2.588503 2.446899 0.000000 19 H 2.612751 4.855915 4.118258 0.000000 20 H 4.567555 4.278874 4.857698 2.438625 0.000000 21 H 6.175381 2.317752 4.607788 5.473402 3.808399 22 H 6.888899 4.830850 6.045179 6.074974 4.873697 23 H 5.182420 3.894623 4.651707 4.377447 3.551978 24 H 5.937989 3.218445 4.591070 5.603789 4.595788 25 H 8.944106 5.743887 7.745794 7.779111 5.798446 26 H 8.383435 4.539359 6.790708 7.557971 5.668793 27 H 8.959222 5.511175 7.717217 7.644630 5.414885 28 H 7.874869 6.272991 7.624242 6.031753 4.101333 29 H 7.820558 6.023390 7.539316 5.780875 3.467491 30 H 6.465654 5.524682 6.550306 4.394518 2.460722 31 H 9.258015 6.291964 8.297346 7.699428 5.456422 32 H 8.942389 6.006624 8.050679 7.252744 4.848238 33 H 8.911756 5.307536 7.572476 7.666802 5.457069 34 H 7.607384 5.181506 6.676335 6.552072 5.022683 35 H 7.151040 3.858573 5.687855 6.519357 5.051381 36 H 5.912129 3.798819 4.980535 5.157227 4.043590 37 H 6.007196 5.302806 6.152673 4.000813 2.339340 38 H 6.995885 5.840509 7.033953 4.770440 2.533611 39 H 7.705393 6.315646 7.584431 5.700683 3.737502 40 H 1.079693 4.863799 2.827752 3.177434 5.078399 41 H 1.077912 5.384018 3.603337 2.257006 4.554799 42 H 1.078807 4.654151 2.440597 3.484004 5.295462 21 22 23 24 25 21 H 0.000000 22 H 4.271127 0.000000 23 H 3.853180 1.750861 0.000000 24 H 3.163684 1.750728 1.760164 0.000000 25 H 4.034473 2.980231 4.203175 3.575632 0.000000 26 H 2.819623 3.501018 4.310968 3.174161 1.750575 27 H 3.350844 4.208975 4.910034 4.331132 1.749762 28 H 4.833060 3.144830 3.490519 4.277497 3.142171 29 H 4.263590 4.318208 4.276336 4.906860 3.644089 30 H 4.390995 3.669680 3.109775 4.287015 4.311004 31 H 4.208314 7.246794 7.118382 6.904859 5.525672 32 H 3.749726 5.829126 5.934268 5.807808 3.982589 33 H 3.084052 6.137168 6.239153 5.666521 4.259358 34 H 4.085501 8.038738 7.312962 7.146519 7.272352 35 H 2.882603 7.125742 6.514512 5.995734 6.440385 36 H 3.385716 7.233996 6.240109 6.154681 7.114724 37 H 4.385560 6.751161 5.681681 6.358127 6.799100 38 H 4.388414 5.988522 5.273588 6.009795 5.675817 39 H 4.842250 7.397301 6.677039 7.152394 6.727407 40 H 6.556870 6.651080 4.996894 5.777244 8.975979 41 H 6.762323 7.419846 5.673924 6.645329 9.441308 42 H 6.481698 7.632797 5.977227 6.502755 9.561966 26 27 28 29 30 26 H 0.000000 27 H 1.755747 0.000000 28 H 4.292608 3.588572 0.000000 29 H 4.324965 3.189227 1.748722 0.000000 30 H 4.916703 4.338871 1.747683 1.759342 0.000000 31 H 4.972248 3.826737 5.832386 4.283341 5.583732 32 H 3.840662 2.386747 4.211307 2.798696 4.293664 33 H 3.389247 2.574994 5.380119 4.206978 5.398393 34 H 6.258924 5.829707 7.315954 5.865664 6.412390 35 H 5.134122 5.158136 7.056676 5.894422 6.330941 36 H 6.047425 5.987130 6.990358 5.802005 5.871703 37 H 6.471482 5.820734 5.393951 4.039871 3.965054 38 H 5.735985 4.748390 3.990086 2.459857 2.834250 39 H 6.472117 5.444064 5.577811 3.912239 4.546443 40 H 8.503486 9.197170 7.941780 8.121158 6.662948 41 H 8.999621 9.401757 8.040867 7.918822 6.512026 42 H 8.830448 9.484298 8.723658 8.568814 7.326689 31 32 33 34 35 31 H 0.000000 32 H 1.749274 0.000000 33 H 1.750707 1.758275 0.000000 34 H 3.058975 4.271644 3.647648 0.000000 35 H 3.511609 4.321235 3.189333 1.751900 0.000000 36 H 4.232458 4.911688 4.338379 1.751805 1.758538 37 H 4.220177 4.308277 4.899603 3.429940 4.229560 38 H 3.723831 3.225855 4.371473 4.295407 4.911672 39 H 2.999099 3.391486 4.186384 3.136343 4.286602 40 H 9.895371 9.425172 9.417523 8.445795 7.863717 41 H 9.474565 9.181931 9.310134 7.817566 7.593994 42 H 9.578471 9.424598 9.221731 7.646001 7.138957 36 37 38 39 40 36 H 0.000000 37 H 3.056684 0.000000 38 H 4.270995 1.764810 0.000000 39 H 3.664816 1.743223 1.747552 0.000000 40 H 6.757254 6.785534 7.589443 8.460514 0.000000 41 H 6.192150 5.870263 6.906060 7.609338 1.766963 42 H 5.910473 6.460461 7.613351 8.127838 1.773636 41 42 41 H 0.000000 42 H 1.758928 0.000000 Interatomic angles: C1-C2-N3=121.3972 C2-N3-C4=119.5298 N3-C4-C5=121.6096 C2-C1-C6=120.716 C1-C6-C7=121.0003 C6-C7-Si8=110.0105 C7-Si8-C9=107.4991 C7-Si8-C10=108.2392 C9-Si8-C10=108.7177 C7-Si8-C11=111.7874 C9-Si8-C11=109.4766 C10-Si8-C11=111.0088 C6-C7-Si12=112.9047 Si8-C7-Si12=117.7848 C7-Si12-C13=109.6933 C7-Si12-C14=106.0781 C13-Si12-C14=109.8725 C7-Si12-C15=113.2093 C13-Si12-C15=109.1714 C14-Si12-C15=108.7485 C2-N3-C16=119.6151 C4-N3-C16=120.8373 C2-C1-H17=119.0737 C6-C1-H17=120.21 C1-C2-H18=122.0067 N3-C2-H18=116.596 N3-C4-H19=116.7141 C5-C4-H19=121.6763 C4-C5-H20=118.8312 C6-C7-H21=107.838 Si8-C7-H21=103.6165 Si12-C7-H21=103.5857 Si8-C9-H22=109.8622 Si8-C9-H23=112.6782 H22-C9-H23=107.1987 Si8-C9-H24=111.7295 H22-C9-H24=107.1065 H23-C9-H24=108.0101 Si8-C10-H25=109.4035 Si8-C10-H26=111.5836 H25-C10-H26=107.0683 Si8-C10-H27=113.4177 H25-C10-H27=107.2595 H26-C10-H27=107.8272 Si8-C11-H28=109.2283 Si8-C11-H29=112.6122 H28-C11-H29=107.0186 Si8-C11-H30=112.8118 H28-C11-H30=106.837 H29-C11-H30=108.0167 Si12-C13-H31=109.0844 Si12-C13-H32=112.9011 H31-C13-H32=107.0812 Si12-C13-H33=112.3582 H31-C13-H33=107.1575 H32-C13-H33=107.9718 Si12-C14-H34=110.6703 Si12-C14-H35=111.6546 H34-C14-H35=107.2338 Si12-C14-H36=112.0204 H34-C14-H36=107.2143 H35-C14-H36=107.812 Si12-C15-H37=112.3854 Si12-C15-H38=113.8926 H37-C15-H38=108.5723 Si12-C15-H39=108.1956 H37-C15-H39=106.5002 H38-C15-H39=106.893 N3-C16-H40=109.2067 N3-C16-H41=108.8584 H40-C16-H41=109.9589 N3-C16-H42=108.9916 H40-C16-H42=110.5104 H41-C16-H42=109.285 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.738207 0.053388 -1.411537 2 6 0 -3.078151 0.025594 -1.178327 3 7 0 -3.571319 -0.114081 0.068685 4 6 0 -2.724433 -0.225794 1.108001 5 6 0 -1.373040 -0.205525 0.933552 6 6 0 -0.821797 -0.066922 -0.351317 7 6 0 0.645853 0.002665 -0.594408 8 14 0 1.344373 1.709077 0.030160 9 6 0 0.042420 3.022993 -0.336226 10 6 0 2.894296 2.105462 -0.953923 11 6 0 1.705986 1.681993 1.875917 12 14 0 1.578202 -1.609181 -0.051541 13 6 0 3.424217 -1.395718 -0.326424 14 6 0 0.922011 -2.987655 -1.154054 15 6 0 1.270316 -2.074715 1.748282 16 6 0 -5.050358 -0.108577 0.282852 17 1 0 -1.387784 0.165058 -2.415459 18 1 0 -3.793030 0.114193 -1.968779 19 1 0 -3.163818 -0.332044 2.076590 20 1 0 -0.742446 -0.296813 1.789179 21 1 0 0.804745 0.039566 -1.674483 22 1 0 0.452861 4.012866 -0.147527 23 1 0 -0.844257 2.918994 0.284265 24 1 0 -0.271353 2.999813 -1.378091 25 1 0 3.237750 3.106765 -0.699932 26 1 0 2.701846 2.095900 -2.024874 27 1 0 3.715157 1.424393 -0.758016 28 1 0 2.072639 2.659623 2.183784 29 1 0 2.471040 0.957421 2.141170 30 1 0 0.822710 1.473521 2.475733 31 1 0 3.921196 -2.350032 -0.162047 32 1 0 3.873442 -0.680120 0.356673 33 1 0 3.657819 -1.083042 -1.341176 34 1 0 1.415603 -3.929992 -0.925630 35 1 0 1.098743 -2.778123 -2.207016 36 1 0 -0.146703 -3.143201 -1.020409 37 1 0 0.251098 -2.410616 1.920405 38 1 0 1.496390 -1.279410 2.453484 39 1 0 1.918550 -2.912973 1.998300 40 1 0 -5.416391 0.904384 0.207566 41 1 0 -5.261972 -0.504386 1.262877 42 1 0 -5.515339 -0.734875 -0.462378 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5603345 0.3068550 0.2463009 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1429.3556266739 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.68005993 A.U. after 13 cycles Convg = 0.4417D-08 -V/T = 2.0050 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000074016 -0.002121223 0.000095037 2 6 -0.000015574 0.000017234 -0.000009397 3 7 -0.000335362 0.000061316 0.000025975 4 6 0.000010757 -0.000091477 0.000146759 5 6 -0.000116923 0.000586663 0.000169900 6 6 -0.002422706 0.001319117 -0.000276098 7 6 0.004009302 0.000273733 0.000695697 8 14 -0.001016043 0.000411935 -0.000572605 9 6 0.000234584 0.000021299 0.000050655 10 6 0.000098253 0.000084180 -0.000039470 11 6 0.000138670 0.000139629 -0.000056183 12 14 -0.000896764 -0.001478106 -0.001007507 13 6 -0.000499207 0.000112776 -0.000014160 14 6 0.000041588 0.000079716 0.000151071 15 6 0.000108202 -0.000186844 0.000733718 16 6 0.000302035 -0.000125273 -0.000017076 17 1 0.000163063 -0.000030565 0.000179339 18 1 0.000024381 -0.000015746 -0.000055066 19 1 0.000019915 0.000080253 0.000034993 20 1 -0.000210379 0.000311386 0.000315660 21 1 0.000125030 0.000556403 0.000159206 22 1 0.000155543 -0.000011484 -0.000014243 23 1 -0.000036676 0.000081929 0.000005603 24 1 0.000093704 0.000148957 -0.000066882 25 1 -0.000053689 0.000045835 0.000048669 26 1 -0.000022700 -0.000013014 0.000004167 27 1 -0.000049792 0.000170807 0.000037805 28 1 -0.000000453 -0.000019859 0.000056133 29 1 0.000017528 -0.000001905 -0.000056876 30 1 -0.000053859 0.000165522 -0.000314645 31 1 -0.000015381 -0.000057943 0.000115730 32 1 0.000082086 -0.000077535 0.000061876 33 1 0.000089918 -0.000000625 -0.000114353 34 1 0.000041657 0.000037572 0.000004594 35 1 -0.000007371 -0.000022842 0.000012572 36 1 -0.000047915 -0.000013229 0.000073750 37 1 0.000328496 -0.000206695 -0.000182040 38 1 -0.000314843 -0.000345860 -0.000049019 39 1 0.000012762 0.000077160 -0.000317506 40 1 -0.000071781 -0.000051480 -0.000029189 41 1 0.000059447 0.000037581 0.000007428 42 1 -0.000043517 0.000050700 0.000005981 ------------------------------------------------------------------- Cartesian Forces: Max 0.004009302 RMS 0.000545619 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000596( 1) 3 N 2 0.000015( 2) 1 0.002053( 42) 4 C 3 -0.000582( 3) 2 0.000747( 43) 1 0.004515( 82) 0 5 C 4 -0.000500( 4) 3 -0.000396( 44) 2 0.001941( 83) 0 6 C 1 0.000562( 5) 2 0.002932( 45) 3 0.004820( 84) 0 7 C 6 0.000607( 6) 1 -0.000882( 46) 2 0.002141( 85) 0 8 Si 7 0.001261( 7) 6 0.002437( 47) 1 -0.001842( 86) 0 9 C 8 -0.000026( 8) 7 0.001781( 48) 6 0.000990( 87) 0 10 C 8 0.000008( 9) 7 0.001021( 49) 6 0.000617( 88) 0 11 C 8 0.000136( 10) 7 0.001541( 50) 6 0.000945( 89) 0 12 Si 7 0.001392( 11) 6 0.000989( 51) 1 0.008580( 90) 0 13 C 12 -0.000056( 12) 7 -0.000048( 52) 6 -0.000641( 91) 0 14 C 12 -0.000017( 13) 7 -0.000409( 53) 6 -0.000673( 92) 0 15 C 12 0.000279( 14) 7 0.002206( 54) 6 0.000980( 93) 0 16 C 3 -0.000042( 15) 2 0.000643( 55) 1 0.000195( 94) 0 17 H 1 -0.000230( 16) 2 -0.000157( 56) 3 -0.000054( 95) 0 18 H 2 -0.000050( 17) 1 -0.000068( 57) 6 0.000027( 96) 0 19 H 4 0.000036( 18) 3 -0.000036( 58) 2 -0.000145( 97) 0 20 H 5 -0.000327( 19) 4 -0.000384( 59) 3 -0.000551( 98) 0 21 H 7 -0.000211( 20) 6 -0.000171( 60) 1 0.001075( 99) 0 22 H 9 0.000016( 21) 8 -0.000179( 61) 7 -0.000250( 100) 0 23 H 9 -0.000013( 22) 8 0.000173( 62) 7 0.000054( 101) 0 24 H 9 -0.000119( 23) 8 0.000146( 63) 7 -0.000243( 102) 0 25 H 10 0.000019( 24) 8 -0.000049( 64) 7 -0.000155( 103) 0 26 H 10 0.000024( 25) 8 -0.000013( 65) 7 -0.000018( 104) 0 27 H 10 -0.000149( 26) 8 0.000157( 66) 7 -0.000135( 105) 0 28 H 11 -0.000035( 27) 8 0.000018( 67) 7 0.000092( 106) 0 29 H 11 0.000045( 28) 8 0.000002( 68) 7 0.000074( 107) 0 30 H 11 -0.000326( 29) 8 0.000212( 69) 7 -0.000208( 108) 0 31 H 13 -0.000002( 30) 12 -0.000262( 70) 7 0.000056( 109) 0 32 H 13 -0.000025( 31) 12 -0.000130( 71) 7 0.000207( 110) 0 33 H 13 -0.000039( 32) 12 0.000288( 72) 7 0.000005( 111) 0 34 H 14 -0.000018( 33) 12 -0.000100( 73) 7 0.000043( 112) 0 35 H 14 0.000001( 34) 12 0.000056( 74) 7 -0.000004( 113) 0 36 H 14 0.000076( 35) 12 0.000061( 75) 7 0.000066( 114) 0 37 H 15 -0.000106( 36) 12 0.000702( 76) 7 0.000449( 115) 0 38 H 15 -0.000457( 37) 12 -0.000172( 77) 7 -0.000133( 116) 0 39 H 15 0.000117( 38) 12 -0.000303( 78) 7 0.000523( 117) 0 40 H 16 -0.000040( 39) 3 -0.000032( 79) 2 0.000159( 118) 0 41 H 16 0.000046( 40) 3 -0.000018( 80) 2 0.000102( 119) 0 42 H 16 -0.000001( 41) 3 0.000019( 81) 2 -0.000128( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.008580207 RMS 0.001209961 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 3 out of a maximum of 130 on scan point 12 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 3 Trust test= 9.51D-01 RLast= 3.53D-01 DXMaxT set to 4.00D-01 Eigenvalues --- 0.00112 0.00303 0.00434 0.00656 0.00735 Eigenvalues --- 0.00896 0.01453 0.02302 0.03595 0.04100 Eigenvalues --- 0.05140 0.06781 0.07675 0.07746 0.07859 Eigenvalues --- 0.08002 0.08069 0.08208 0.08276 0.08486 Eigenvalues --- 0.08527 0.08958 0.09212 0.09371 0.09688 Eigenvalues --- 0.09996 0.10710 0.13077 0.13159 0.16083 Eigenvalues --- 0.16942 0.17720 0.17819 0.18320 0.18685 Eigenvalues --- 0.18745 0.19380 0.19635 0.19913 0.20099 Eigenvalues --- 0.20559 0.21073 0.21393 0.21810 0.22281 Eigenvalues --- 0.23120 0.24357 0.26487 0.28215 0.28438 Eigenvalues --- 0.29903 0.30129 0.30268 0.30690 0.31161 Eigenvalues --- 0.31476 0.31654 0.31739 0.32331 0.32492 Eigenvalues --- 0.32722 0.33113 0.33238 0.33670 0.33815 Eigenvalues --- 0.33903 0.34074 0.34225 0.34816 0.35100 Eigenvalues --- 0.35137 0.36095 0.36130 0.36404 0.37623 Eigenvalues --- 0.38109 0.38336 0.38367 0.38405 0.38416 Eigenvalues --- 0.38456 0.38503 0.38528 0.38584 0.38611 Eigenvalues --- 0.38667 0.38759 0.38983 0.39199 0.39289 Eigenvalues --- 0.39473 0.39547 0.39874 0.40268 0.40637 Eigenvalues --- 0.40812 0.41166 0.41249 0.41316 0.41614 Eigenvalues --- 0.42669 0.43795 0.44862 0.46644 0.47272 Eigenvalues --- 0.49212 0.50049 0.51843 0.54326 0.56262 Eigenvalues --- 0.58869 0.61753 0.67776 0.76383 0.83939 Eigenvalues --- 0.98777 2.12111 3.47278 24.156271000.00000 RFO step: Lambda=-3.64829665D-04. Quartic linear search produced a step of -0.10545. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57073 0.00060 -0.00012 -0.00008 -0.00020 2.57053 r2 2.54781 0.00001 0.00016 -0.00040 -0.00025 2.54757 r3 2.54228 -0.00058 -0.00014 0.00073 0.00058 2.54286 r4 2.57524 -0.00050 0.00014 -0.00038 -0.00024 2.57500 r5 2.65797 0.00056 0.00013 0.00002 0.00015 2.65812 r6 2.81432 0.00061 -0.00001 -0.00421 -0.00422 2.81010 r7 3.67884 0.00126 0.00136 0.00522 0.00658 3.68542 r8 3.56337 -0.00003 -0.00007 -0.00128 -0.00136 3.56202 r9 3.54937 0.00001 0.00001 -0.00049 -0.00048 3.54888 r10 3.55465 0.00014 -0.00025 0.00101 0.00076 3.55542 r11 3.66530 0.00139 -0.00002 0.00338 0.00336 3.66866 r12 3.54992 -0.00006 0.00002 -0.00006 -0.00004 3.54988 r13 3.55867 -0.00002 0.00012 0.00037 0.00048 3.55915 r14 3.56096 0.00028 0.00031 -0.00094 -0.00064 3.56032 r15 2.82415 -0.00004 -0.00001 -0.00019 -0.00020 2.82395 r16 2.02044 -0.00023 0.00005 0.00046 0.00051 2.02094 r17 2.02096 -0.00005 0.00001 -0.00024 -0.00023 2.02073 r18 2.01990 0.00004 -0.00001 0.00015 0.00014 2.02004 r19 2.01597 -0.00033 0.00009 -0.00020 -0.00011 2.01586 r20 2.06419 -0.00021 0.00014 -0.00031 -0.00018 2.06401 r21 2.05617 0.00002 0.00003 0.00037 0.00040 2.05657 r22 2.05452 -0.00001 0.00001 -0.00050 -0.00049 2.05403 r23 2.05665 -0.00012 -0.00007 -0.00035 -0.00043 2.05623 r24 2.05718 0.00002 -0.00001 0.00003 0.00002 2.05720 r25 2.05630 0.00002 -0.00001 0.00022 0.00021 2.05651 r26 2.04933 -0.00015 0.00008 0.00030 0.00038 2.04970 r27 2.05709 -0.00004 0.00001 -0.00013 -0.00012 2.05697 r28 2.05335 0.00005 -0.00007 -0.00035 -0.00042 2.05294 r29 2.05574 -0.00033 0.00000 -0.00023 -0.00023 2.05551 r30 2.05687 0.00000 0.00000 0.00003 0.00002 2.05690 r31 2.05321 -0.00002 0.00004 -0.00015 -0.00011 2.05310 r32 2.05456 -0.00004 -0.00001 0.00024 0.00023 2.05479 r33 2.05608 -0.00002 -0.00001 0.00015 0.00014 2.05622 r34 2.05613 0.00000 -0.00001 -0.00008 -0.00009 2.05604 r35 2.05642 0.00008 0.00008 -0.00010 -0.00002 2.05640 r36 2.05387 -0.00011 0.00013 -0.00068 -0.00056 2.05331 r37 2.05358 -0.00046 -0.00047 -0.00089 -0.00136 2.05222 r38 2.05745 0.00012 0.00018 0.00088 0.00106 2.05851 r39 2.04032 -0.00004 -0.00002 0.00020 0.00019 2.04051 r40 2.03696 0.00005 -0.00003 0.00014 0.00011 2.03707 r41 2.03865 0.00000 0.00004 -0.00036 -0.00031 2.03834 a1 2.11878 0.00205 -0.00001 -0.00049 -0.00050 2.11828 a2 2.08619 0.00075 0.00002 -0.00044 -0.00041 2.08577 a3 2.12249 -0.00040 -0.00004 0.00060 0.00057 2.12306 a4 2.10689 0.00293 -0.00001 0.00120 0.00119 2.10808 a5 2.11185 -0.00088 0.00031 -0.00217 -0.00186 2.10999 a6 1.92005 0.00244 -0.00190 0.01338 0.01148 1.93153 a7 1.87621 0.00178 0.00066 0.01187 0.01253 1.88874 a8 1.88913 0.00102 -0.00064 -0.00783 -0.00847 1.88066 a9 1.95106 0.00154 0.00087 0.00066 0.00153 1.95258 a10 1.97056 0.00099 0.00248 0.00580 0.00828 1.97884 a11 1.91451 -0.00005 -0.00148 -0.00882 -0.01030 1.90421 a12 1.85141 -0.00041 -0.00088 0.00244 0.00156 1.85297 a13 1.97588 0.00221 0.00186 0.00131 0.00317 1.97905 a14 2.08768 0.00064 -0.00026 0.00331 0.00304 2.09072 a15 2.07823 -0.00016 0.00005 0.00023 0.00029 2.07852 a16 2.12942 -0.00007 0.00008 -0.00032 -0.00024 2.12918 a17 2.03705 -0.00004 0.00006 -0.00045 -0.00039 2.03666 a18 2.07400 -0.00038 -0.00004 -0.00038 -0.00042 2.07357 a19 1.88213 -0.00017 -0.00100 -0.00136 -0.00236 1.87977 a20 1.91746 -0.00018 -0.00079 -0.00511 -0.00590 1.91155 a21 1.96661 0.00017 -0.00028 0.00460 0.00432 1.97093 a22 1.95005 0.00015 0.00100 0.00074 0.00174 1.95179 a23 1.90945 -0.00005 0.00012 0.00124 0.00137 1.91082 a24 1.94750 -0.00001 0.00030 -0.00269 -0.00240 1.94511 a25 1.97951 0.00016 -0.00046 0.00125 0.00078 1.98029 a26 1.90639 0.00002 -0.00020 -0.00028 -0.00048 1.90591 a27 1.96545 0.00000 0.00058 0.00393 0.00451 1.96996 a28 1.96894 0.00021 -0.00073 -0.00345 -0.00419 1.96475 a29 1.90388 -0.00026 0.00022 -0.00008 0.00014 1.90402 a30 1.97050 -0.00013 -0.00016 0.00248 0.00232 1.97282 a31 1.96102 0.00029 -0.00003 -0.00198 -0.00201 1.95901 a32 1.93156 -0.00010 0.00026 -0.00130 -0.00104 1.93052 a33 1.94874 0.00006 -0.00001 0.00158 0.00157 1.95031 a34 1.95513 0.00006 -0.00021 0.00011 -0.00011 1.95502 a35 1.96149 0.00070 0.00000 0.01081 0.01082 1.97231 a36 1.98780 -0.00017 0.00044 -0.01668 -0.01624 1.97156 a37 1.88837 -0.00030 -0.00032 0.00488 0.00456 1.89293 a38 1.90602 -0.00003 -0.00005 0.00046 0.00041 1.90643 a39 1.89994 -0.00002 -0.00003 0.00031 0.00028 1.90021 a40 1.90226 0.00002 0.00008 -0.00047 -0.00039 1.90187 d1 0.00256 0.00452 0.00007 0.00551 0.00558 0.00814 d2 -0.00348 0.00194 -0.00006 -0.00740 -0.00746 -0.01094 d3 0.00275 0.00482 0.00037 0.00562 0.00599 0.00875 d4 3.17316 0.00214 0.00214 0.00442 0.00656 3.17972 d6 5.64366 0.00099 0.00592 0.08999 0.09591 5.73957 d7 3.59692 0.00062 0.00537 0.08468 0.09005 3.68698 d8 1.45778 0.00095 0.00506 0.08933 0.09439 1.55217 d10 3.18494 -0.00064 -0.00431 -0.03131 -0.03562 3.14932 d11 1.11474 -0.00067 -0.00323 -0.02620 -0.02943 1.08530 d12 5.31786 0.00098 -0.00249 -0.01581 -0.01830 5.29956 d13 3.11760 0.00019 0.00103 -0.00873 -0.00770 3.10990 d14 3.14083 -0.00005 0.00013 0.00435 0.00447 3.14531 d15 3.14277 0.00003 0.00029 0.00475 0.00504 3.14781 d16 3.13904 -0.00014 -0.00032 -0.00928 -0.00961 3.12944 d17 3.14080 -0.00055 -0.00055 -0.00539 -0.00594 3.13486 d18 6.17530 0.00108 -0.00957 0.00527 -0.00430 6.17101 d19 3.29645 -0.00025 -0.00454 -0.06637 -0.07091 3.22554 d20 1.21163 0.00005 -0.00362 -0.06450 -0.06812 1.14351 d21 5.36864 -0.00024 -0.00435 -0.06856 -0.07291 5.29573 d22 3.03076 -0.00016 -0.00006 0.05826 0.05820 3.08897 d23 0.96615 -0.00002 -0.00039 0.05932 0.05893 1.02509 d24 5.11980 -0.00014 -0.00025 0.06043 0.06019 5.17999 d25 3.16289 0.00009 0.00300 -0.03928 -0.03628 3.12661 d26 1.09023 0.00007 0.00256 -0.04224 -0.03968 1.05055 d27 5.23377 -0.00021 0.00244 -0.04253 -0.04010 5.19367 d28 3.28850 0.00006 0.00280 -0.01620 -0.01339 3.27510 d29 1.21298 0.00021 0.00275 -0.01781 -0.01506 1.19792 d30 5.35976 0.00000 0.00293 -0.01836 -0.01542 5.34433 d31 3.11965 0.00004 0.00021 -0.00720 -0.00699 3.11266 d32 1.03620 0.00000 -0.00007 -0.00676 -0.00683 1.02938 d33 5.20689 0.00007 0.00022 -0.00920 -0.00898 5.19791 d34 1.21037 0.00045 0.01265 -0.01788 -0.00523 1.20515 d35 -0.95384 -0.00013 0.01252 -0.01808 -0.00555 -0.95939 d36 3.25772 0.00052 0.01243 -0.00660 0.00583 3.26355 d37 -1.32439 0.00016 0.01076 -0.12560 -0.11484 -1.43923 d38 2.86329 0.00010 0.01109 -0.12972 -0.11863 2.74466 d39 0.78425 -0.00013 0.01085 -0.12766 -0.11681 0.66744 d5 8.13632 -0.00184 -0.01460 0.00213 -0.01247 8.12385 d9 4.18879 0.00858 0.00000 0.00000 0.00000 4.18879 Item Value Threshold Converged? Maximum Force 0.004820 0.002500 NO RMS Force 0.000926 0.001667 YES Maximum Displacement 0.118632 0.010000 NO RMS Displacement 0.029185 0.006667 NO Predicted change in Energy=-2.329455D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.360265( 1) 3 3 N 2 1.348115( 2) 1 121.369( 42) 4 4 C 3 1.345624( 3) 2 119.506( 43) 1 0.466( 82) 0 5 5 C 4 1.362629( 4) 3 121.642( 44) 2 -0.627( 83) 0 6 6 C 1 1.406615( 5) 2 120.784( 45) 3 0.501( 84) 0 7 7 C 6 1.487041( 6) 1 120.894( 46) 2 182.185( 85) 0 8 8 Si 7 1.950239( 7) 6 110.668( 47) 1 465.462( 86) 0 9 9 C 8 1.884938( 8) 7 108.217( 48) 6 328.853( 87) 0 10 10 C 8 1.877988( 9) 7 107.754( 49) 6 211.248( 88) 0 11 11 C 8 1.881446( 10) 7 111.875( 50) 6 88.933( 89) 0 12 12 Si 7 1.941371( 11) 6 113.379( 51) 1 240.000( 90) 0 13 13 C 12 1.878515( 12) 7 109.103( 52) 6 180.443( 91) 0 14 14 C 12 1.883422( 13) 7 106.167( 53) 6 62.183( 92) 0 15 15 C 12 1.884042( 14) 7 113.391( 54) 6 303.642( 93) 0 16 16 C 3 1.494368( 15) 2 119.790( 55) 1 178.184( 94) 0 17 17 H 1 1.069438( 16) 2 119.090( 56) 3 180.213( 95) 0 18 18 H 2 1.069324( 17) 1 121.993( 57) 6 180.356( 96) 0 19 19 H 4 1.068959( 18) 3 116.692( 58) 2 179.303( 97) 0 20 20 H 5 1.066749( 19) 4 118.807( 59) 3 179.614( 98) 0 21 21 H 7 1.092229( 20) 6 107.703( 60) 1 353.573( 99) 0 22 22 H 9 1.088292( 21) 8 109.524( 61) 7 184.810(100) 0 23 23 H 9 1.086947( 22) 8 112.926( 62) 7 65.518(101) 0 24 24 H 9 1.088110( 23) 8 111.829( 63) 7 303.423(102) 0 25 25 H 10 1.088624( 24) 8 109.482( 64) 7 176.985(103) 0 26 26 H 10 1.088260( 25) 8 111.446( 65) 7 58.733(104) 0 27 27 H 10 1.084657( 26) 8 113.463( 66) 7 296.791(105) 0 28 28 H 11 1.088503( 27) 8 109.201( 67) 7 179.142(106) 0 29 29 H 11 1.086367( 28) 8 112.871( 68) 7 60.192(107) 0 30 30 H 11 1.087727( 29) 8 112.572( 69) 7 297.575(108) 0 31 31 H 13 1.088462( 30) 12 109.092( 70) 7 187.650(109) 0 32 32 H 13 1.086454( 31) 12 113.034( 71) 7 68.636(110) 0 33 33 H 13 1.087348( 32) 12 112.243( 72) 7 306.208(111) 0 34 34 H 14 1.088105( 33) 12 110.611( 73) 7 178.342(112) 0 35 35 H 14 1.088010( 34) 12 111.744( 74) 7 58.979(113) 0 36 36 H 14 1.088199( 35) 12 112.014( 75) 7 297.818(114) 0 37 37 H 15 1.086563( 36) 12 113.005( 76) 7 69.050(115) 0 38 38 H 15 1.085987( 37) 12 112.962( 77) 7 -54.969(116) 0 39 39 H 15 1.089316( 38) 12 108.457( 78) 7 186.987(117) 0 40 40 H 16 1.079792( 39) 3 109.230( 79) 2 -82.462(118) 0 41 41 H 16 1.077971( 40) 3 108.874( 80) 2 157.257(119) 0 42 42 H 16 1.078641( 41) 3 108.969( 81) 2 38.241(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.360265 3 7 0 1.151069 0.000000 2.062015 4 6 0 2.326529 0.009529 1.407104 5 6 0 2.386431 0.006552 0.045795 6 6 0 1.208380 -0.010569 -0.719910 7 6 0 1.212127 0.038045 -2.206152 8 14 0 1.749828 1.803803 -2.835761 9 6 0 1.182309 3.079107 -1.569067 10 6 0 0.865921 2.125903 -4.461122 11 6 0 3.615063 1.935840 -3.043850 12 14 0 2.061106 -1.503800 -3.025218 13 6 0 2.011334 -1.312899 -4.893345 14 6 0 1.040109 -3.000157 -2.509703 15 6 0 3.833229 -1.777066 -2.446844 16 6 0 1.110229 0.041100 3.555259 17 1 0 -0.934528 0.003471 -0.519945 18 1 0 -0.906904 0.002297 1.926810 19 1 0 3.210742 0.020712 2.007698 20 1 0 3.342736 0.020756 -0.426680 21 1 0 0.176120 -0.038187 -2.543560 22 1 0 1.395889 4.079817 -1.939664 23 1 0 1.686397 2.978034 -0.611396 24 1 0 0.110001 3.024588 -1.392526 25 1 0 1.104903 3.128364 -4.811925 26 1 0 -0.214814 2.078283 -4.342577 27 1 0 1.144389 1.433998 -5.248653 28 1 0 3.864942 2.930009 -3.409947 29 1 0 4.011345 1.223026 -3.761519 30 1 0 4.150244 1.802409 -2.106338 31 1 0 2.362390 -2.234058 -5.354838 32 1 0 2.648688 -0.511191 -5.255870 33 1 0 1.004225 -1.133812 -5.262105 34 1 0 1.439039 -3.908463 -2.956702 35 1 0 0.004352 -2.911387 -2.830784 36 1 0 1.043979 -3.144632 -1.431144 37 1 0 3.897366 -2.092116 -1.408938 38 1 0 4.463873 -0.904062 -2.586560 39 1 0 4.270775 -2.577484 -3.042237 40 1 0 0.983498 1.063211 3.879572 41 1 0 2.034419 -0.358250 3.940505 42 1 0 0.289472 -0.567719 3.900459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360265 0.000000 3 N 2.361539 1.348115 0.000000 4 C 2.718964 2.327020 1.345624 0.000000 5 C 2.386879 2.724505 2.364594 1.362629 0.000000 6 C 1.406615 2.405707 2.782536 2.403091 1.405134 7 C 2.517500 3.766965 4.268773 3.781312 2.539930 8 Si 3.789082 4.891036 5.253611 4.642618 3.455248 9 C 3.652496 4.411320 4.760949 4.425962 3.674001 10 C 5.017060 6.257622 6.866738 6.406910 5.207293 11 C 5.106974 6.017673 5.990710 5.018166 3.844164 12 Si 3.957463 5.073661 5.382334 4.691065 3.437749 13 C 5.451054 6.699015 7.130273 6.445449 5.126085 14 C 4.047391 5.005939 5.469357 5.104357 4.169347 15 C 4.882484 5.687327 5.539111 4.507214 3.389361 16 C 3.724804 2.460142 1.494368 2.468796 3.734465 17 H 1.069438 2.099653 3.319073 3.787881 3.368804 18 H 2.129572 1.069324 2.062411 3.274940 3.792662 19 H 3.786839 3.275434 2.060493 1.068959 2.128087 20 H 3.369922 3.790447 3.316239 2.096561 1.066749 21 H 2.549936 3.907982 4.707792 4.498252 3.404737 22 H 4.728183 5.429820 5.719989 5.351092 4.638395 23 H 3.476554 3.949692 4.037622 3.646386 3.122763 24 H 3.331570 4.091221 4.708057 4.673488 4.044680 25 H 5.844835 7.007382 7.552472 7.063697 5.914851 26 H 4.819064 6.073533 6.870494 6.617929 5.506028 27 H 5.560066 6.858846 7.449984 6.908376 5.622406 28 H 5.928783 6.802768 6.774395 5.839512 4.761801 29 H 5.633445 6.619619 6.602312 5.570084 4.314602 30 H 4.990978 5.700047 5.442325 4.345645 3.311769 31 H 6.264678 7.460865 7.840155 7.124523 5.847029 32 H 5.907710 7.144936 7.487030 6.691050 5.333337 33 H 5.475742 6.793363 7.412815 6.894495 5.602207 34 H 5.107739 5.998593 6.367616 5.931366 5.023931 35 H 4.060730 5.103047 5.807807 5.646587 4.739554 36 H 3.609263 4.332502 4.701313 4.432755 3.730079 37 H 4.642361 5.218706 4.895570 3.848965 2.967083 38 H 5.237727 6.026684 5.779381 4.620848 3.474806 39 H 5.842786 6.653192 6.513784 5.501760 4.445665 40 H 4.141107 2.905959 2.112348 3.004510 4.216942 41 H 4.449133 3.305275 2.106507 2.576570 3.927564 42 H 3.952174 2.618909 2.108206 3.271030 4.425546 6 7 8 9 10 6 C 0.000000 7 C 1.487041 0.000000 8 Si 2.839355 1.950239 0.000000 9 C 3.204348 3.107222 1.884938 0.000000 10 C 4.321858 3.092556 1.877988 3.061484 0.000000 11 C 3.870572 3.174503 1.881446 3.065997 3.098801 12 Si 2.875991 1.941371 3.327616 4.888322 4.082282 13 C 4.445037 3.112039 3.743778 5.570263 3.650225 14 C 3.488454 3.058171 4.867037 6.153249 5.487702 15 C 3.604531 3.197302 4.161063 5.601811 5.300510 16 C 4.276608 5.762313 6.660432 5.957634 8.286644 17 H 2.152264 2.729948 3.976175 3.878298 4.824854 18 H 3.388173 4.644668 5.743320 5.104187 6.961199 19 H 3.383826 4.663829 5.364026 5.124605 7.195530 20 H 2.154632 2.776025 3.394154 3.914844 5.181021 21 H 2.095715 1.092229 2.440259 3.417540 2.972567 22 H 4.272495 4.054714 2.471539 1.088292 3.233636 23 H 3.028535 3.378123 2.516077 1.086947 4.027370 24 H 3.297123 3.285743 2.502453 1.088110 3.285626 25 H 5.158312 4.043713 2.464876 3.244155 1.088624 26 H 4.417295 3.280707 2.491115 3.262815 1.088260 27 H 4.753985 3.348146 2.515027 4.030778 1.084657 28 H 4.789637 4.104876 2.464090 3.256930 3.278062 29 H 4.316219 3.414523 2.511731 4.031790 3.346390 30 H 3.723390 3.428626 2.508796 3.275249 4.054187 31 H 5.268605 4.049665 4.798469 6.629810 4.695466 32 H 4.785399 3.415575 3.467576 5.350984 3.280876 33 H 4.683470 3.279531 3.882352 5.605260 3.359530 34 H 4.500002 4.023647 5.721993 7.128645 6.245423 35 H 3.784207 3.247774 5.027896 6.234223 5.364196 36 H 3.217955 3.279992 5.192127 6.226804 6.082024 37 H 3.469617 3.519041 4.671823 5.842836 6.024714 38 H 3.857583 3.406777 3.841962 5.260189 5.063589 39 H 4.621744 4.110396 5.059000 6.611042 5.977300 40 H 4.728511 6.175701 6.799370 5.813006 8.408943 41 H 4.745808 6.214065 7.118514 6.549572 8.838764 42 H 4.743693 6.205557 7.289267 6.634170 8.803632 11 12 13 14 15 11 C 0.000000 12 Si 3.774421 0.000000 13 C 4.067786 1.878515 0.000000 14 C 5.592833 1.883422 3.077640 0.000000 15 C 3.766919 1.884042 3.085469 3.049824 0.000000 16 C 7.308384 6.825948 8.603733 6.785126 6.837083 17 H 5.550039 4.185939 5.434847 4.108541 5.441945 18 H 6.992441 5.966572 7.533947 5.699845 6.690578 19 H 5.417502 5.382940 7.130322 5.851855 4.843804 20 H 3.254426 3.274026 4.847923 4.332089 2.748419 21 H 3.996674 2.435813 3.242590 3.085594 4.050617 22 H 3.277286 5.726929 6.179352 7.111791 6.364035 23 H 3.274562 5.104290 6.070649 6.305556 5.530708 24 H 4.024637 5.194110 5.889362 6.197639 6.166838 25 H 3.293798 5.056044 4.533549 6.546999 6.091027 26 H 4.046597 4.443710 4.093800 5.542997 5.902895 27 H 3.349214 3.796668 2.902289 5.212912 5.038941 28 H 1.088503 4.802135 4.861955 6.630008 4.804699 29 H 1.086367 3.432368 3.422278 5.313244 3.280342 30 H 1.087727 4.017444 4.695475 5.735877 3.609582 31 H 4.929291 2.459915 1.088462 3.229571 3.290691 32 H 3.437277 2.511241 1.086454 4.040287 3.300940 33 H 4.599989 2.501510 1.087348 3.325695 4.042616 34 H 6.236871 2.484767 3.288625 1.088105 3.245760 35 H 6.047995 2.499869 3.292005 1.088010 4.011783 36 H 5.917980 2.503587 4.034582 1.088199 3.268302 37 H 4.356268 2.516015 4.037993 3.193766 1.086563 38 H 2.999106 2.515034 3.391659 4.015182 1.085987 39 H 4.560708 2.456771 3.182899 3.301431 1.089316 40 H 7.457909 7.444925 9.146935 7.572120 7.497445 41 H 7.519475 7.059340 8.885313 7.040845 6.785792 42 H 8.096345 7.209711 8.991723 6.897129 7.369463 16 17 18 19 20 16 C 0.000000 17 H 4.559577 0.000000 18 H 2.592717 2.446911 0.000000 19 H 2.609122 4.855156 4.118482 0.000000 20 H 4.565123 4.278316 4.857849 2.437954 0.000000 21 H 6.170449 2.308743 4.599868 5.470498 3.809476 22 H 6.825468 4.905410 6.072779 5.945729 4.749243 23 H 5.130162 3.965557 4.692836 4.234269 3.394565 24 H 5.863636 3.313546 4.602860 5.495397 4.517348 25 H 8.918576 5.687296 7.696116 7.784556 5.821983 26 H 8.263272 4.408554 6.640324 7.502934 5.676603 27 H 8.913484 5.359943 7.599002 7.676055 5.484652 28 H 8.027972 6.320733 7.734532 6.184082 4.199564 29 H 7.959188 6.037945 7.618165 5.947301 3.607442 30 H 6.663152 5.622075 6.714271 4.580655 2.578295 31 H 9.280846 6.265173 8.289268 7.746653 5.507450 32 H 8.961467 5.960982 8.030990 7.304673 4.907723 33 H 8.895930 5.247882 7.524869 7.684509 5.493906 34 H 7.623175 5.184094 6.681779 6.574391 5.046170 35 H 7.121917 3.836388 5.652843 6.503003 5.051929 36 H 5.917559 3.828228 4.998496 5.151689 4.038925 37 H 6.079638 5.341254 6.212470 4.075401 2.395136 38 H 7.061318 5.851261 7.073701 4.851056 2.603328 39 H 7.770006 6.333914 7.625946 5.777208 3.801742 40 H 1.079792 4.915041 2.917609 3.090524 5.019615 41 H 1.077971 5.370391 3.582784 2.294143 4.574674 42 H 1.078641 4.622164 2.377294 3.530243 5.328495 21 22 23 24 25 21 H 0.000000 22 H 4.337106 0.000000 23 H 3.887388 1.750033 0.000000 24 H 3.272589 1.751107 1.759930 0.000000 25 H 4.004393 3.039707 4.243251 3.562708 0.000000 26 H 2.805127 3.517741 4.283208 3.115092 1.750604 27 H 3.228374 4.244175 4.917517 4.297633 1.750190 28 H 4.813338 3.095160 3.546865 4.263627 3.102048 29 H 4.216993 4.280307 4.290538 4.906958 3.630574 30 H 4.401433 3.577826 3.112473 4.280982 4.283976 31 H 4.183887 7.243105 7.079768 6.958917 5.534582 32 H 3.700534 5.800353 5.888280 5.819974 3.978281 33 H 3.045758 6.194671 6.245137 5.750267 4.287067 34 H 4.092027 8.052878 7.279113 7.230503 7.284945 35 H 2.892625 7.183830 6.514618 6.108645 6.450948 36 H 3.411839 7.250869 6.210615 6.239638 7.126280 37 H 4.399280 6.680705 5.588460 6.365930 6.828732 38 H 4.374518 5.888128 5.165880 5.984664 5.700472 39 H 4.843852 7.334869 6.591797 7.170550 6.761008 40 H 6.566701 6.567609 4.932485 5.692540 8.934300 41 H 6.752689 7.394629 5.654353 6.602135 9.467074 42 H 6.466733 7.545249 5.905980 6.399419 9.499031 26 27 28 29 30 26 H 0.000000 27 H 1.755993 0.000000 28 H 4.270791 3.608365 0.000000 29 H 4.350806 3.236590 1.748951 0.000000 30 H 4.912291 4.364061 1.747076 1.759148 0.000000 31 H 5.124738 3.866450 5.719079 4.148391 5.481080 32 H 3.967257 2.459010 4.090057 2.664099 4.186522 33 H 3.556563 2.571668 5.303663 4.104780 5.336450 34 H 6.363725 5.820803 7.270154 5.796263 6.378700 35 H 5.218271 5.101779 7.025774 5.832292 6.319266 36 H 6.110633 5.962156 6.983893 5.771684 5.880305 37 H 6.550457 5.895403 5.406185 4.066669 3.964548 38 H 5.819630 4.855125 3.966962 2.471803 2.766579 39 H 6.594510 5.543875 5.534654 3.876667 4.480391 40 H 8.370786 9.137169 8.057590 8.220686 6.812182 41 H 8.922174 9.404516 8.257882 8.107394 6.760878 42 H 8.671982 9.404467 8.857772 8.704310 7.523608 31 32 33 34 35 31 H 0.000000 32 H 1.749294 0.000000 33 H 1.750358 1.758396 0.000000 34 H 3.067127 4.276784 3.633543 0.000000 35 H 3.519939 4.316770 3.173459 1.751668 0.000000 36 H 4.238246 4.913108 4.326805 1.751238 1.759039 37 H 4.236323 4.342512 4.912791 3.426085 4.224738 38 H 3.721356 3.251839 4.379554 4.279375 4.896563 39 H 3.017946 3.435244 4.205039 3.130104 4.284690 40 H 9.901902 9.418488 9.402000 8.465206 7.860346 41 H 9.488394 9.218136 9.292514 7.780099 7.515985 42 H 9.629860 9.455552 9.207818 7.713801 7.133281 36 37 38 39 40 36 H 0.000000 37 H 3.041398 0.000000 38 H 4.248625 1.766125 0.000000 39 H 3.650957 1.744329 1.745071 0.000000 40 H 6.775937 6.812860 7.602240 8.483649 0.000000 41 H 6.131844 5.923968 6.985895 7.660612 1.768814 42 H 5.969569 6.597756 7.721410 8.251724 1.772581 41 42 41 H 0.000000 42 H 1.757931 0.000000 Interatomic angles: C1-C2-N3=121.3686 C2-N3-C4=119.5061 N3-C4-C5=121.6421 C2-C1-C6=120.784 C1-C6-C7=120.8937 C6-C7-Si8=110.6683 C7-Si8-C9=108.217 C7-Si8-C10=107.7539 C9-Si8-C10=108.8965 C7-Si8-C11=111.8749 C9-Si8-C11=108.9856 C10-Si8-C11=111.0297 C6-C7-Si12=113.379 Si8-C7-Si12=117.5357 C7-Si12-C13=109.1033 C7-Si12-C14=106.1673 C13-Si12-C14=109.79 C7-Si12-C15=113.3912 C13-Si12-C15=110.1787 C14-Si12-C15=108.0975 C2-N3-C16=119.7895 C4-N3-C16=120.6645 C2-C1-H17=119.0901 C6-C1-H17=120.1252 C1-C2-H18=121.993 N3-C2-H18=116.6382 N3-C4-H19=116.692 C5-C4-H19=121.6659 C4-C5-H20=118.8071 C6-C7-H21=107.7028 Si8-C7-H21=103.0018 Si12-C7-H21=103.2402 Si8-C9-H22=109.5239 Si8-C9-H23=112.9258 H22-C9-H23=107.1287 Si8-C9-H24=111.8291 H22-C9-H24=107.141 H23-C9-H24=108.0244 Si8-C10-H25=109.4819 Si8-C10-H26=111.4463 H25-C10-H26=107.062 Si8-C10-H27=113.4625 H25-C10-H27=107.2825 H26-C10-H27=107.8266 Si8-C11-H28=109.2007 Si8-C11-H29=112.8706 H28-C11-H29=107.0591 Si8-C11-H30=112.5719 H28-C11-H30=106.7965 H29-C11-H30=108.0241 Si12-C13-H31=109.0925 Si12-C13-H32=113.0341 H31-C13-H32=107.0862 Si12-C13-H33=112.2433 H31-C13-H33=107.1168 H32-C13-H33=107.9779 Si12-C14-H34=110.6107 Si12-C14-H35=111.7443 H34-C14-H35=107.2113 Si12-C14-H36=112.0144 H34-C14-H36=107.1596 H35-C14-H36=107.8612 Si12-C15-H37=113.0052 Si12-C15-H38=112.9621 H37-C15-H38=108.7659 Si12-C15-H39=108.4571 H37-C15-H39=106.579 H38-C15-H39=106.6851 N3-C16-H40=109.2301 N3-C16-H41=108.8742 H40-C16-H41=110.1183 N3-C16-H42=108.9694 H40-C16-H42=110.4172 H41-C16-H42=109.2015 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.740451 0.037572 -1.407945 2 6 0 -3.081734 0.010337 -1.183133 3 7 0 -3.582089 -0.120881 0.061793 4 6 0 -2.740682 -0.217941 1.107412 5 6 0 -1.388391 -0.199744 0.940869 6 6 0 -0.829416 -0.081527 -0.342865 7 6 0 0.636572 -0.003800 -0.579781 8 14 0 1.341929 1.710304 0.026643 9 6 0 -0.005143 3.011133 -0.188369 10 6 0 2.796571 2.153181 -1.075499 11 6 0 1.857222 1.655932 1.835332 12 14 0 1.589864 -1.607344 -0.042380 13 6 0 3.423099 -1.375005 -0.380146 14 6 0 0.915803 -3.002022 -1.113731 15 6 0 1.315309 -2.071101 1.762935 16 6 0 -5.061409 -0.105743 0.272790 17 1 0 -1.383329 0.146560 -2.410084 18 1 0 -3.791338 0.093592 -1.978735 19 1 0 -3.185744 -0.308848 2.075052 20 1 0 -0.763367 -0.273499 1.802182 21 1 0 0.797037 0.032590 -1.659546 22 1 0 0.393017 3.992124 0.063634 23 1 0 -0.865258 2.840120 0.453825 24 1 0 -0.357559 3.062523 -1.216544 25 1 0 3.179437 3.132931 -0.795129 26 1 0 2.499919 2.213453 -2.120809 27 1 0 3.621411 1.452432 -1.004291 28 1 0 2.257006 2.626632 2.123001 29 1 0 2.632844 0.920995 2.031467 30 1 0 1.022252 1.449974 2.501333 31 1 0 3.939179 -2.317687 -0.207635 32 1 0 3.884400 -0.635241 0.268184 33 1 0 3.618570 -1.086987 -1.410273 34 1 0 1.425524 -3.937084 -0.890537 35 1 0 1.059746 -2.801873 -2.173441 36 1 0 -0.146654 -3.167706 -0.946663 37 1 0 0.303450 -2.411761 1.964703 38 1 0 1.555593 -1.264203 2.448900 39 1 0 1.977478 -2.899818 2.010665 40 1 0 -5.405167 0.917260 0.308089 41 1 0 -5.286318 -0.604725 1.201474 42 1 0 -5.536697 -0.634644 -0.538278 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5598304 0.3055707 0.2453814 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1428.0339295880 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.68013778 A.U. after 12 cycles Convg = 0.4637D-08 -V/T = 2.0050 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000150255 -0.003190713 -0.000438494 2 6 0.000254266 -0.000095843 0.000114134 3 7 -0.000892851 0.000500978 -0.000065779 4 6 0.000308916 -0.000290030 -0.000032429 5 6 -0.000102041 -0.000405700 0.000284419 6 6 -0.002365326 0.004509672 0.000547110 7 6 0.003206792 0.000372976 -0.000893908 8 14 0.000561574 -0.000409210 0.000059393 9 6 -0.000292710 0.000220840 -0.000133132 10 6 -0.000194671 0.000231875 0.000087335 11 6 -0.000092965 0.000098085 -0.000087272 12 14 -0.002296079 -0.002645302 0.001234578 13 6 0.000626765 0.000011015 0.000036303 14 6 -0.000646851 0.000209863 -0.000269127 15 6 0.000694077 0.001361394 -0.001565747 16 6 0.000482437 -0.000218625 0.000032563 17 1 0.000260727 -0.000251039 0.000383029 18 1 0.000046074 0.000030703 -0.000080360 19 1 0.000044484 -0.000007787 0.000122770 20 1 0.000345513 -0.000092448 -0.000238864 21 1 -0.000082028 -0.000049838 0.000183394 22 1 -0.000114668 0.000022231 -0.000038975 23 1 0.000156051 -0.000010554 -0.000135702 24 1 0.000009988 0.000043644 0.000060805 25 1 -0.000054520 -0.000011474 -0.000022691 26 1 0.000018747 -0.000069466 -0.000056383 27 1 0.000125218 0.000003585 0.000004271 28 1 0.000024123 0.000029695 0.000003470 29 1 0.000037083 0.000050109 -0.000014632 30 1 0.000092928 -0.000209842 0.000024765 31 1 -0.000016201 0.000011091 -0.000000624 32 1 0.000005885 0.000042530 -0.000119397 33 1 0.000045457 0.000009872 0.000182478 34 1 0.000100724 0.000081661 -0.000045144 35 1 -0.000124259 -0.000146403 0.000119547 36 1 -0.000040337 0.000114319 0.000078146 37 1 -0.000458365 0.000187361 -0.000031040 38 1 0.000902449 -0.000139076 0.000746693 39 1 -0.000501920 0.000062018 -0.000003986 40 1 -0.000082122 -0.000062294 -0.000023625 41 1 0.000161287 0.000003125 0.000081561 42 1 -0.000003397 0.000097002 -0.000089451 ------------------------------------------------------------------- Cartesian Forces: Max 0.004509672 RMS 0.000759903 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000105( 1) 3 N 2 0.000261( 2) 1 0.000157( 42) 4 C 3 0.000450( 3) 2 0.001708( 43) 1 -0.003053( 82) 0 5 C 4 -0.000034( 4) 3 0.000495( 44) 2 -0.001088( 83) 0 6 C 1 -0.000583( 5) 2 -0.001620( 45) 3 -0.002501( 84) 0 7 C 6 0.000583( 6) 1 0.003010( 46) 2 -0.001192( 85) 0 8 Si 7 0.000147( 7) 6 0.001210( 47) 1 0.000537( 86) 0 9 C 8 0.000094( 8) 7 0.000889( 48) 6 -0.000688( 87) 0 10 C 8 0.000065( 9) 7 0.000202( 49) 6 0.000138( 88) 0 11 C 8 0.000067( 10) 7 -0.000110( 50) 6 0.000495( 89) 0 12 Si 7 -0.000233( 11) 6 -0.001540( 51) 1 0.005960( 90) 0 13 C 12 -0.000108( 12) 7 0.000684( 52) 6 0.001683( 91) 0 14 C 12 0.000147( 13) 7 -0.001576( 53) 6 0.001380( 92) 0 15 C 12 0.000123( 14) 7 -0.000836( 54) 6 -0.002891( 93) 0 16 C 3 -0.000019( 15) 2 0.001357( 55) 1 0.000470( 94) 0 17 H 1 -0.000415( 16) 2 -0.000419( 56) 3 -0.000442( 95) 0 18 H 2 -0.000082( 17) 1 -0.000088( 57) 6 -0.000053( 96) 0 19 H 4 0.000106( 18) 3 -0.000155( 58) 2 0.000016( 97) 0 20 H 5 0.000414( 19) 4 0.000125( 59) 3 0.000172( 98) 0 21 H 7 0.000025( 20) 6 -0.000417( 60) 1 -0.000072( 99) 0 22 H 9 0.000011( 21) 8 0.000043( 61) 7 0.000234( 100) 0 23 H 9 -0.000046( 22) 8 -0.000284( 62) 7 0.000278( 101) 0 24 H 9 -0.000002( 23) 8 0.000151( 63) 7 0.000033( 102) 0 25 H 10 -0.000015( 24) 8 0.000106( 64) 7 -0.000053( 103) 0 26 H 10 -0.000022( 25) 8 0.000080( 65) 7 -0.000153( 104) 0 27 H 10 0.000027( 26) 8 -0.000162( 66) 7 -0.000176( 105) 0 28 H 11 0.000031( 27) 8 0.000033( 67) 7 0.000029( 106) 0 29 H 11 -0.000010( 28) 8 0.000102( 68) 7 0.000074( 107) 0 30 H 11 0.000093( 29) 8 0.000087( 69) 7 0.000393( 108) 0 31 H 13 -0.000014( 30) 12 0.000015( 70) 7 0.000022( 109) 0 32 H 13 0.000075( 31) 12 0.000209( 71) 7 -0.000024( 110) 0 33 H 13 -0.000102( 32) 12 -0.000317( 72) 7 0.000064( 111) 0 34 H 14 -0.000013( 33) 12 -0.000280( 73) 7 0.000025( 112) 0 35 H 14 0.000071( 34) 12 0.000421( 74) 7 -0.000124( 113) 0 36 H 14 0.000062( 35) 12 -0.000157( 75) 7 0.000201( 114) 0 37 H 15 -0.000111( 36) 12 -0.000947( 76) 7 -0.000275( 115) 0 38 H 15 0.000316( 37) 12 0.002173( 77) 7 0.000780( 116) 0 39 H 15 -0.000245( 38) 12 -0.000878( 78) 7 -0.000228( 117) 0 40 H 16 -0.000056( 39) 3 -0.000010( 79) 2 0.000172( 118) 0 41 H 16 0.000166( 40) 3 0.000050( 80) 2 0.000128( 119) 0 42 H 16 -0.000081( 41) 3 -0.000130( 81) 2 -0.000159( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.005959979 RMS 0.000929398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 4 out of a maximum of 130 on scan point 12 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 2 3 4 Trust test= 3.34D-01 RLast= 3.20D-01 DXMaxT set to 4.00D-01 Eigenvalues --- 0.00162 0.00299 0.00478 0.00654 0.00756 Eigenvalues --- 0.00890 0.01441 0.02324 0.03595 0.04100 Eigenvalues --- 0.05148 0.06772 0.07674 0.07746 0.07860 Eigenvalues --- 0.08003 0.08069 0.08209 0.08275 0.08498 Eigenvalues --- 0.08536 0.08956 0.09214 0.09372 0.09684 Eigenvalues --- 0.10037 0.10710 0.13076 0.13162 0.16085 Eigenvalues --- 0.16943 0.17722 0.17820 0.18320 0.18686 Eigenvalues --- 0.18745 0.19380 0.19635 0.19913 0.20099 Eigenvalues --- 0.20560 0.21074 0.21392 0.21810 0.22286 Eigenvalues --- 0.23121 0.24357 0.26483 0.28215 0.28438 Eigenvalues --- 0.29902 0.30129 0.30268 0.30690 0.31161 Eigenvalues --- 0.31476 0.31653 0.31739 0.32331 0.32494 Eigenvalues --- 0.32726 0.33113 0.33239 0.33670 0.33815 Eigenvalues --- 0.33909 0.34073 0.34225 0.34813 0.35100 Eigenvalues --- 0.35137 0.36095 0.36129 0.36404 0.37623 Eigenvalues --- 0.38109 0.38336 0.38367 0.38405 0.38416 Eigenvalues --- 0.38456 0.38503 0.38528 0.38584 0.38611 Eigenvalues --- 0.38667 0.38759 0.38983 0.39199 0.39289 Eigenvalues --- 0.39473 0.39549 0.39874 0.40269 0.40637 Eigenvalues --- 0.40812 0.41167 0.41249 0.41316 0.41614 Eigenvalues --- 0.42670 0.43795 0.44863 0.46643 0.47272 Eigenvalues --- 0.49212 0.50053 0.51844 0.54324 0.56261 Eigenvalues --- 0.58864 0.61753 0.67782 0.76382 0.83932 Eigenvalues --- 0.98768 2.12123 3.47279 24.156281000.00000 RFO step: Lambda=-7.96779591D-05. Quartic linear search produced a step of -0.38789. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57053 0.00010 0.00008 0.00067 0.00075 2.57128 r2 2.54757 0.00026 0.00010 -0.00071 -0.00062 2.54695 r3 2.54286 0.00045 -0.00023 0.00064 0.00042 2.54328 r4 2.57500 -0.00003 0.00009 -0.00054 -0.00045 2.57455 r5 2.65812 -0.00058 -0.00006 -0.00073 -0.00078 2.65733 r6 2.81010 0.00058 0.00164 0.00120 0.00283 2.81293 r7 3.68542 0.00015 -0.00255 0.00108 -0.00148 3.68394 r8 3.56202 0.00009 0.00053 0.00023 0.00076 3.56277 r9 3.54888 0.00007 0.00019 0.00040 0.00059 3.54947 r10 3.55542 0.00007 -0.00030 0.00022 -0.00008 3.55534 r11 3.66866 -0.00023 -0.00130 0.00185 0.00055 3.66921 r12 3.54988 -0.00011 0.00002 -0.00012 -0.00010 3.54977 r13 3.55915 0.00015 -0.00019 0.00002 -0.00016 3.55899 r14 3.56032 0.00012 0.00025 0.00063 0.00088 3.56120 r15 2.82395 -0.00002 0.00008 -0.00008 0.00000 2.82395 r16 2.02094 -0.00041 -0.00020 -0.00040 -0.00060 2.02035 r17 2.02073 -0.00008 0.00009 -0.00011 -0.00002 2.02070 r18 2.02004 0.00011 -0.00005 0.00015 0.00010 2.02014 r19 2.01586 0.00041 0.00004 0.00050 0.00054 2.01641 r20 2.06401 0.00002 0.00007 0.00004 0.00011 2.06412 r21 2.05657 0.00001 -0.00016 0.00000 -0.00016 2.05642 r22 2.05403 -0.00005 0.00019 -0.00002 0.00017 2.05420 r23 2.05623 0.00000 0.00016 -0.00021 -0.00004 2.05618 r24 2.05720 -0.00002 -0.00001 -0.00010 -0.00010 2.05710 r25 2.05651 -0.00002 -0.00008 -0.00007 -0.00015 2.05636 r26 2.04970 0.00003 -0.00015 0.00019 0.00004 2.04974 r27 2.05697 0.00003 0.00005 0.00001 0.00005 2.05702 r28 2.05294 -0.00001 0.00016 -0.00005 0.00011 2.05304 r29 2.05551 0.00009 0.00009 0.00008 0.00017 2.05568 r30 2.05690 -0.00001 -0.00001 0.00004 0.00003 2.05693 r31 2.05310 0.00007 0.00004 -0.00004 0.00000 2.05310 r32 2.05479 -0.00010 -0.00009 -0.00015 -0.00024 2.05455 r33 2.05622 -0.00001 -0.00005 -0.00001 -0.00007 2.05615 r34 2.05604 0.00007 0.00003 0.00005 0.00008 2.05612 r35 2.05640 0.00006 0.00001 0.00012 0.00013 2.05653 r36 2.05331 -0.00011 0.00022 0.00009 0.00031 2.05361 r37 2.05222 0.00032 0.00053 -0.00017 0.00035 2.05257 r38 2.05851 -0.00024 -0.00041 -0.00020 -0.00061 2.05790 r39 2.04051 -0.00006 -0.00007 -0.00007 -0.00015 2.04037 r40 2.03707 0.00017 -0.00004 0.00036 0.00031 2.03738 r41 2.03834 -0.00008 0.00012 -0.00020 -0.00008 2.03826 a1 2.11828 0.00016 0.00019 0.00035 0.00054 2.11882 a2 2.08577 0.00171 0.00016 0.00010 0.00026 2.08603 a3 2.12306 0.00049 -0.00022 -0.00046 -0.00068 2.12238 a4 2.10808 -0.00162 -0.00046 -0.00024 -0.00070 2.10738 a5 2.10999 0.00301 0.00072 0.00280 0.00352 2.11352 a6 1.93153 0.00121 -0.00445 0.00323 -0.00122 1.93030 a7 1.88874 0.00089 -0.00486 0.00303 -0.00183 1.88691 a8 1.88066 0.00020 0.00329 -0.00105 0.00224 1.88290 a9 1.95258 -0.00011 -0.00059 0.00061 0.00002 1.95261 a10 1.97884 -0.00154 -0.00321 -0.00146 -0.00467 1.97417 a11 1.90421 0.00068 0.00399 0.00048 0.00447 1.90868 a12 1.85297 -0.00158 -0.00060 -0.00204 -0.00264 1.85033 a13 1.97905 -0.00084 -0.00123 -0.00095 -0.00219 1.97687 a14 2.09072 0.00136 -0.00118 0.00228 0.00110 2.09182 a15 2.07852 -0.00042 -0.00011 -0.00069 -0.00080 2.07771 a16 2.12918 -0.00009 0.00009 -0.00051 -0.00042 2.12876 a17 2.03666 -0.00015 0.00015 -0.00028 -0.00013 2.03653 a18 2.07357 0.00013 0.00016 -0.00009 0.00007 2.07365 a19 1.87977 -0.00042 0.00092 -0.00292 -0.00201 1.87776 a20 1.91155 0.00004 0.00229 -0.00070 0.00159 1.91314 a21 1.97093 -0.00028 -0.00168 -0.00154 -0.00321 1.96771 a22 1.95179 0.00015 -0.00067 0.00211 0.00143 1.95322 a23 1.91082 0.00011 -0.00053 0.00041 -0.00012 1.91070 a24 1.94511 0.00008 0.00093 0.00107 0.00200 1.94711 a25 1.98029 -0.00016 -0.00030 -0.00139 -0.00169 1.97860 a26 1.90591 0.00003 0.00019 0.00015 0.00034 1.90625 a27 1.96996 0.00010 -0.00175 0.00051 -0.00124 1.96873 a28 1.96475 0.00009 0.00162 -0.00038 0.00125 1.96600 a29 1.90402 0.00001 -0.00005 -0.00044 -0.00049 1.90353 a30 1.97282 0.00021 -0.00090 0.00063 -0.00027 1.97255 a31 1.95901 -0.00032 0.00078 -0.00020 0.00058 1.95960 a32 1.93052 -0.00028 0.00040 -0.00023 0.00017 1.93069 a33 1.95031 0.00042 -0.00061 0.00024 -0.00037 1.94994 a34 1.95502 -0.00016 0.00004 0.00000 0.00004 1.95506 a35 1.97231 -0.00095 -0.00420 -0.00393 -0.00813 1.96418 a36 1.97156 0.00217 0.00630 0.01228 0.01858 1.99014 a37 1.89293 -0.00088 -0.00177 -0.00796 -0.00973 1.88320 a38 1.90643 -0.00001 -0.00016 -0.00036 -0.00052 1.90591 a39 1.90021 0.00005 -0.00011 0.00065 0.00054 1.90076 a40 1.90187 -0.00013 0.00015 -0.00050 -0.00035 1.90153 d1 0.00814 -0.00305 -0.00216 -0.00030 -0.00247 0.00567 d2 -0.01094 -0.00109 0.00289 0.00049 0.00338 -0.00756 d3 0.00875 -0.00250 -0.00233 0.00075 -0.00158 0.00717 d4 3.17972 -0.00119 -0.00255 -0.00214 -0.00469 3.17504 d6 5.73957 -0.00069 -0.03720 0.01002 -0.02718 5.71239 d7 3.68698 0.00014 -0.03493 0.00955 -0.02538 3.66160 d8 1.55217 0.00050 -0.03661 0.01007 -0.02654 1.52563 d10 3.14932 0.00168 0.01381 0.00223 0.01605 3.16537 d11 1.08530 0.00138 0.01142 0.00287 0.01429 1.09959 d12 5.29956 -0.00289 0.00710 -0.00590 0.00120 5.30076 d13 3.10990 0.00047 0.00299 0.00150 0.00449 3.11438 d14 3.14531 -0.00044 -0.00174 -0.00197 -0.00371 3.14160 d15 3.14781 -0.00005 -0.00195 0.00084 -0.00112 3.14669 d16 3.12944 0.00002 0.00373 -0.00007 0.00366 3.13310 d17 3.13486 0.00017 0.00230 -0.00072 0.00159 3.13645 d18 6.17101 -0.00007 0.00167 -0.00033 0.00133 6.17234 d19 3.22554 0.00023 0.02750 -0.00448 0.02302 3.24856 d20 1.14351 0.00028 0.02642 -0.00286 0.02356 1.16707 d21 5.29573 0.00003 0.02828 -0.00370 0.02458 5.32032 d22 3.08897 -0.00005 -0.02258 -0.00935 -0.03192 3.05704 d23 1.02509 -0.00015 -0.02286 -0.01055 -0.03341 0.99167 d24 5.17999 -0.00018 -0.02335 -0.01024 -0.03359 5.14640 d25 3.12661 0.00003 0.01407 0.00144 0.01551 3.14212 d26 1.05055 0.00007 0.01539 0.00104 0.01643 1.06698 d27 5.19367 0.00039 0.01555 0.00169 0.01724 5.21091 d28 3.27510 0.00002 0.00519 -0.00501 0.00018 3.27529 d29 1.19792 -0.00002 0.00584 -0.00514 0.00070 1.19862 d30 5.34433 0.00006 0.00598 -0.00548 0.00050 5.34484 d31 3.11266 0.00003 0.00271 -0.00458 -0.00187 3.11079 d32 1.02938 -0.00012 0.00265 -0.00483 -0.00219 1.02719 d33 5.19791 0.00020 0.00348 -0.00460 -0.00112 5.19679 d34 1.20515 -0.00028 0.00203 0.02438 0.02641 1.23156 d35 -0.95939 0.00078 0.00215 0.02134 0.02349 -0.93590 d36 3.26355 -0.00023 -0.00226 0.01772 0.01546 3.27901 d37 -1.43923 0.00017 0.04454 -0.01788 0.02666 -1.41257 d38 2.74466 0.00013 0.04602 -0.01861 0.02741 2.77207 d39 0.66744 -0.00016 0.04531 -0.01921 0.02610 0.69353 d5 8.12385 0.00054 0.00484 -0.00425 0.00059 8.12444 d9 4.18879 0.00596 0.00000 0.00000 0.00000 4.18879 Item Value Threshold Converged? Maximum Force 0.003053 0.002500 NO RMS Force 0.000757 0.001667 YES Maximum Displacement 0.033588 0.010000 NO RMS Displacement 0.010279 0.006667 NO Predicted change in Energy=-1.062560D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.360661( 1) 3 3 N 2 1.347788( 2) 1 121.400( 42) 4 4 C 3 1.345845( 3) 2 119.521( 43) 1 0.325( 82) 0 5 5 C 4 1.362392( 4) 3 121.603( 44) 2 -0.433( 83) 0 6 6 C 1 1.406200( 5) 2 120.744( 45) 3 0.411( 84) 0 7 7 C 6 1.488540( 6) 1 121.096( 46) 2 181.916( 85) 0 8 8 Si 7 1.949458( 7) 6 110.598( 47) 1 465.496( 86) 0 9 9 C 8 1.885338( 8) 7 108.112( 48) 6 327.296( 87) 0 10 10 C 8 1.878300( 9) 7 107.882( 49) 6 209.794( 88) 0 11 11 C 8 1.881406( 10) 7 111.876( 50) 6 87.412( 89) 0 12 12 Si 7 1.941663( 11) 6 113.112( 51) 1 240.000( 90) 0 13 13 C 12 1.878459( 12) 7 109.359( 52) 6 181.362( 91) 0 14 14 C 12 1.883335( 13) 7 106.016( 53) 6 63.002( 92) 0 15 15 C 12 1.884506( 14) 7 113.266( 54) 6 303.711( 93) 0 16 16 C 3 1.494368( 15) 2 119.852( 55) 1 178.441( 94) 0 17 17 H 1 1.069122( 16) 2 119.044( 56) 3 180.000( 95) 0 18 18 H 2 1.069311( 17) 1 121.969( 57) 6 180.292( 96) 0 19 19 H 4 1.069010( 18) 3 116.684( 58) 2 179.513( 97) 0 20 20 H 5 1.067037( 19) 4 118.811( 59) 3 179.705( 98) 0 21 21 H 7 1.092285( 20) 6 107.588( 60) 1 353.649( 99) 0 22 22 H 9 1.088208( 21) 8 109.615( 61) 7 186.129(100) 0 23 23 H 9 1.087037( 22) 8 112.742( 62) 7 66.868(101) 0 24 24 H 9 1.088086( 23) 8 111.911( 63) 7 304.832(102) 0 25 25 H 10 1.088569( 24) 8 109.475( 64) 7 175.156(103) 0 26 26 H 10 1.088179( 25) 8 111.561( 65) 7 56.819(104) 0 27 27 H 10 1.084678( 26) 8 113.365( 66) 7 294.867(105) 0 28 28 H 11 1.088531( 27) 8 109.220( 67) 7 180.030(106) 0 29 29 H 11 1.086424( 28) 8 112.800( 68) 7 61.133(107) 0 30 30 H 11 1.087818( 29) 8 112.643( 69) 7 298.563(108) 0 31 31 H 13 1.088480( 30) 12 109.064( 70) 7 187.660(109) 0 32 32 H 13 1.086453( 31) 12 113.019( 71) 7 68.676(110) 0 33 33 H 13 1.087220( 32) 12 112.277( 72) 7 306.236(111) 0 34 34 H 14 1.088068( 33) 12 110.621( 73) 7 178.235(112) 0 35 35 H 14 1.088053( 34) 12 111.723( 74) 7 58.854(113) 0 36 36 H 14 1.088266( 35) 12 112.017( 75) 7 297.754(114) 0 37 37 H 15 1.086725( 36) 12 112.539( 76) 7 70.563(115) 0 38 38 H 15 1.086174( 37) 12 114.026( 77) 7 -53.623(116) 0 39 39 H 15 1.088991( 38) 12 107.900( 78) 7 187.873(117) 0 40 40 H 16 1.079715( 39) 3 109.201( 79) 2 -80.934(118) 0 41 41 H 16 1.078137( 40) 3 108.905( 80) 2 158.828(119) 0 42 42 H 16 1.078599( 41) 3 108.949( 81) 2 39.737(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.360661 3 7 0 1.150409 0.000000 2.062864 4 6 0 2.326597 0.006639 1.408771 5 6 0 2.386624 0.004631 0.047703 6 6 0 1.208543 -0.008661 -0.718852 7 6 0 1.218347 0.033891 -2.206751 8 14 0 1.752908 1.798837 -2.838888 9 6 0 1.131999 3.077773 -1.600626 10 6 0 0.912208 2.098583 -4.491579 11 6 0 3.621616 1.951187 -2.995127 12 14 0 2.078487 -1.511619 -3.007759 13 6 0 2.069051 -1.330177 -4.877411 14 6 0 1.042166 -3.001699 -2.505111 15 6 0 3.847290 -1.771308 -2.411721 16 6 0 1.110310 0.035262 3.556277 17 1 0 -0.934675 0.000007 -0.519042 18 1 0 -0.907132 0.001880 1.926817 19 1 0 3.210334 0.014453 2.010210 20 1 0 3.343260 0.014947 -0.424854 21 1 0 0.183217 -0.046484 -2.546063 22 1 0 1.321727 4.078725 -1.983113 23 1 0 1.627696 3.003961 -0.636009 24 1 0 0.059645 2.995830 -1.435483 25 1 0 1.124262 3.111867 -4.828139 26 1 0 -0.169290 2.007921 -4.412366 27 1 0 1.245628 1.423657 -5.272496 28 1 0 3.871376 2.949741 -3.349259 29 1 0 4.043486 1.246396 -3.706191 30 1 0 4.133675 1.816794 -2.044821 31 1 0 2.426864 -2.255040 -5.326173 32 1 0 2.717072 -0.532655 -5.230127 33 1 0 1.070996 -1.149461 -5.268918 34 1 0 1.443621 -3.913079 -2.943415 35 1 0 0.012087 -2.908220 -2.842835 36 1 0 1.027451 -3.143145 -1.426176 37 1 0 3.894060 -2.102402 -1.377719 38 1 0 4.484426 -0.898839 -2.524105 39 1 0 4.289846 -2.564531 -3.012423 40 1 0 0.954461 1.052359 3.883398 41 1 0 2.046405 -0.337626 3.939762 42 1 0 0.307546 -0.597745 3.900150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360661 0.000000 3 N 2.361959 1.347788 0.000000 4 C 2.719877 2.327104 1.345845 0.000000 5 C 2.387105 2.723941 2.364133 1.362392 0.000000 6 C 1.406200 2.405207 2.782337 2.403551 1.405581 7 C 2.520966 3.769873 4.270290 3.781660 2.539348 8 Si 3.790486 4.893333 5.256044 4.645826 3.457337 9 C 3.649125 4.418521 4.784787 4.462667 3.706113 10 C 5.040879 6.283700 6.886328 6.418010 5.211873 11 C 5.088616 5.991337 5.957958 4.985244 3.817473 12 Si 3.956224 5.068352 5.371921 4.676794 3.424881 13 C 5.462552 6.705511 7.126057 6.431911 5.112662 14 C 4.046219 5.004048 5.467020 5.100816 4.166827 15 C 4.873969 5.671864 5.516576 4.479929 3.366938 16 C 3.725740 2.460643 1.494368 2.468189 3.733632 17 H 1.069122 2.099261 3.318707 3.788456 3.369310 18 H 2.129675 1.069311 2.062036 3.274966 3.792085 19 H 3.787796 3.275418 2.060648 1.069010 2.128386 20 H 3.370180 3.790208 3.316257 2.096629 1.067037 21 H 2.553070 3.911294 4.709547 4.498623 3.403709 22 H 4.723949 5.437258 5.747632 5.394119 4.675089 23 H 3.475296 3.957255 4.066387 3.695068 3.168504 24 H 3.322525 4.098412 4.733202 4.707878 4.069638 25 H 5.853085 7.017758 7.561106 7.070155 5.917965 26 H 4.850709 6.114593 6.906660 6.642305 5.517072 27 H 5.601572 6.897620 7.472843 6.914894 5.623169 28 H 5.908135 6.772877 6.737633 5.804053 4.734713 29 H 5.624868 6.601233 6.573081 5.536022 4.287061 30 H 4.956743 5.655556 5.392002 4.297614 3.273343 31 H 6.272399 7.462481 7.830224 7.105259 5.829775 32 H 5.917806 7.148754 7.478360 6.672201 5.315389 33 H 5.498163 6.813194 7.421765 6.892360 5.597255 34 H 5.104892 5.993438 6.360896 5.923290 5.018416 35 H 4.066891 5.111484 5.815445 5.650620 4.741132 36 H 3.601249 4.324520 4.697647 4.432363 3.732046 37 H 4.634858 5.204087 4.877020 3.830080 2.956988 38 H 5.223897 6.000783 5.741417 4.576421 3.439655 39 H 5.835606 6.641044 6.495493 5.478341 4.425745 40 H 4.135122 2.895282 2.111918 3.016632 4.226273 41 H 4.452357 3.309611 2.107022 2.569619 3.921863 42 H 3.957657 2.626954 2.107922 3.263253 4.418910 6 7 8 9 10 6 C 0.000000 7 C 1.488540 0.000000 8 Si 2.838651 1.949458 0.000000 9 C 3.210835 3.104845 1.885338 0.000000 10 C 4.331486 3.094692 1.878300 3.060185 0.000000 11 C 3.852967 3.173840 1.881406 3.067901 3.098707 12 Si 2.873113 1.941663 3.330711 4.892686 4.073756 13 C 4.447527 3.117178 3.747832 5.571840 3.639168 14 C 3.489509 3.055301 4.864330 6.147043 5.475018 15 C 3.596626 3.195637 4.161110 5.616428 5.283613 16 C 4.276483 5.764041 6.664929 5.987570 8.310508 17 H 2.152529 2.735876 3.980023 3.861815 4.857577 18 H 3.387589 4.648126 5.746026 5.105099 6.992995 19 H 3.384595 4.663813 5.368600 5.171222 7.204044 20 H 2.154996 2.773223 3.396916 3.956389 5.175887 21 H 2.095573 1.092285 2.440263 3.399268 2.986264 22 H 4.279941 4.052330 2.473087 1.088208 3.221967 23 H 3.042770 3.384688 2.514096 1.087037 4.024556 24 H 3.295527 3.272695 2.503893 1.088086 3.297217 25 H 5.160527 4.044065 2.465028 3.227702 1.088569 26 H 4.427988 3.269108 2.492869 3.277777 1.088179 27 H 4.773740 3.366153 2.514069 4.028851 1.084678 28 H 4.770939 4.104396 2.464338 3.252429 3.284210 29 H 4.305377 3.420512 2.510807 4.032878 3.338856 30 H 3.694168 3.421125 2.509764 3.285945 4.055105 31 H 5.268580 4.053457 4.803615 6.632893 4.684524 32 H 4.785586 3.421688 3.476131 5.359190 3.275118 33 H 4.692915 3.286168 3.881045 5.597285 3.343540 34 H 4.499825 4.021442 5.721239 7.125462 6.230513 35 H 3.788172 3.242789 5.018651 6.215255 5.347584 36 H 3.218399 3.277087 5.190879 6.224242 6.073359 37 H 3.468409 3.522851 4.683931 5.874766 6.019621 38 H 3.844837 3.411447 3.851978 5.282520 5.061249 39 H 4.613824 4.103049 5.050262 6.618214 5.944827 40 H 4.729802 6.180358 6.810571 5.848789 8.440178 41 H 4.744777 6.213157 7.113418 6.572441 8.849239 42 H 4.742783 6.206670 7.297075 6.666910 8.834982 11 12 13 14 15 11 C 0.000000 12 Si 3.791099 0.000000 13 C 4.089107 1.878459 0.000000 14 C 5.605778 1.883335 3.078358 0.000000 15 C 3.774686 1.884506 3.071866 3.064523 0.000000 16 C 7.273124 6.812986 8.597133 6.779985 6.809681 17 H 5.540567 4.190211 5.457759 4.106410 5.439391 18 H 6.966699 5.962771 7.545168 5.697652 6.676200 19 H 5.382703 5.365630 7.109844 5.846901 4.811251 20 H 3.229986 3.255987 4.822679 4.326968 2.718896 21 H 4.001866 2.439637 3.261812 3.077785 4.051974 22 H 3.292427 5.733631 6.179941 7.105141 6.386318 23 H 3.263355 5.120437 6.080217 6.316988 5.557243 24 H 4.026339 5.183134 5.882084 6.170884 6.166434 25 H 3.308154 5.059738 4.541674 6.540557 6.090924 26 H 4.047562 4.405971 4.045903 5.495592 5.866691 27 H 3.333169 3.799807 2.901330 5.223370 5.016022 28 H 1.088531 4.820249 4.888897 6.643541 4.813300 29 H 1.086424 3.457699 3.450925 5.338242 3.289481 30 H 1.087818 4.028571 4.710591 5.743445 3.618163 31 H 4.955154 2.459489 1.088480 3.230059 3.278054 32 H 3.461631 2.510992 1.086453 4.040693 3.279491 33 H 4.614087 2.501807 1.087220 3.327198 4.032130 34 H 6.255873 2.484795 3.286775 1.088068 3.263052 35 H 6.055223 2.499540 3.295576 1.088053 4.023333 36 H 5.928197 2.503589 4.035196 1.088266 3.287055 37 H 4.372850 2.510450 4.021795 3.195786 1.086725 38 H 3.014789 2.529420 3.399727 4.033799 1.086174 39 H 4.564925 2.449236 3.151784 3.316008 1.088991 40 H 7.432073 7.438109 9.147161 7.566778 7.481315 41 H 7.470786 7.046086 8.872892 7.045719 6.755736 42 H 8.063805 7.189617 8.982479 6.880844 7.331217 16 17 18 19 20 16 C 0.000000 17 H 4.559762 0.000000 18 H 2.593517 2.446015 0.000000 19 H 2.607845 4.855762 4.118330 0.000000 20 H 4.564634 4.278997 4.857609 2.438690 0.000000 21 H 6.172904 2.315310 4.604113 5.470537 3.806464 22 H 6.861424 4.885775 6.072564 6.002647 4.798859 23 H 5.162957 3.950085 4.691047 4.294691 3.452818 24 H 5.898012 3.286867 4.604722 5.539698 4.548534 25 H 8.931077 5.700107 7.708957 7.791578 5.822695 26 H 8.308311 4.446966 6.689832 7.526304 5.675403 27 H 8.938300 5.419948 7.647611 7.673574 5.466640 28 H 7.987747 6.309452 7.704609 6.146283 4.176609 29 H 7.925517 6.040985 7.601857 5.906697 3.574067 30 H 6.609606 5.596149 6.669150 4.532578 2.548666 31 H 9.266969 6.284400 8.295486 7.719258 5.478645 32 H 8.950146 5.984422 8.040051 7.277713 4.876743 33 H 8.904448 5.282549 7.550973 7.675752 5.475763 34 H 7.612260 5.181324 6.676235 6.563932 5.037973 35 H 7.128732 3.841114 5.662440 6.505601 5.048589 36 H 5.910497 3.814739 4.987620 5.152103 4.042173 37 H 6.055013 5.336115 6.196726 4.052977 2.386315 38 H 7.016285 5.847637 7.049178 4.797648 2.558148 39 H 7.747012 6.331621 7.615192 5.748335 3.774287 40 H 1.079715 4.904871 2.897800 3.110473 5.034245 41 H 1.078137 5.374175 3.590347 2.280759 4.566839 42 H 1.078599 4.629219 2.393540 3.517504 5.319456 21 22 23 24 25 21 H 0.000000 22 H 4.316302 0.000000 23 H 3.878149 1.750264 0.000000 24 H 3.241039 1.750831 1.760117 0.000000 25 H 4.008568 3.011309 4.223629 3.557666 0.000000 26 H 2.797843 3.523157 4.299085 3.144870 1.750669 27 H 3.274671 4.227910 4.913283 4.312883 1.749925 28 H 4.819232 3.105103 3.521188 4.265437 3.124101 29 H 4.233097 4.289412 4.283818 4.907915 3.641513 30 H 4.396495 3.609320 3.110313 4.284757 4.298912 31 H 4.200081 7.246651 7.091784 6.950743 5.545133 32 H 3.723033 5.809897 5.899179 5.823353 3.997646 33 H 3.068982 6.180074 6.246974 5.735983 4.284395 34 H 4.086204 8.050215 7.294070 7.205712 7.280388 35 H 2.882167 7.160424 6.514150 6.069655 6.435822 36 H 3.399439 7.249288 6.226682 6.214801 7.120948 37 H 4.400248 6.722330 5.635732 6.379502 6.838551 38 H 4.384905 5.922118 5.192077 5.994351 5.717083 39 H 4.839675 7.348609 6.613811 7.162329 6.748277 40 H 6.568123 6.611333 4.968605 5.733086 8.953283 41 H 6.754417 7.423595 5.681479 6.629661 9.467071 42 H 6.470935 7.583582 5.940692 6.437718 9.518995 26 27 28 29 30 26 H 0.000000 27 H 1.755900 0.000000 28 H 4.283014 3.594764 0.000000 29 H 4.338904 3.211346 1.748830 0.000000 30 H 4.915009 4.348938 1.747549 1.758875 0.000000 31 H 5.074238 3.864066 5.751917 4.183045 5.500937 32 H 3.931201 2.448284 4.122761 2.691984 4.203909 33 H 3.498722 2.579040 5.322657 4.125281 5.345416 34 H 6.310114 5.826197 7.290885 5.827634 6.393380 35 H 5.163793 5.117620 7.033227 5.853068 6.320607 36 H 6.073137 5.974735 6.993527 5.793360 5.884925 37 H 6.527990 5.883585 5.423249 4.081490 3.982780 38 H 5.802746 4.841225 3.983500 2.488733 2.779820 39 H 6.538429 5.502802 5.540376 3.881388 4.489616 40 H 8.425889 9.168044 8.026192 8.196438 6.770194 41 H 8.953711 9.413239 8.201653 8.059656 6.694285 42 H 8.724379 9.439465 8.822667 8.672631 7.470738 31 32 33 34 35 31 H 0.000000 32 H 1.749302 0.000000 33 H 1.750417 1.758272 0.000000 34 H 3.064864 4.275277 3.631033 0.000000 35 H 3.524877 4.319654 3.178113 1.751899 0.000000 36 H 4.237578 4.913198 4.329358 1.751574 1.758714 37 H 4.215003 4.323246 4.900941 3.425582 4.226775 38 H 3.731546 3.252720 4.387291 4.302088 4.913351 39 H 2.986624 3.394164 4.177940 3.150292 4.294893 40 H 9.895608 9.416761 9.414164 8.455781 7.862345 41 H 9.469888 9.196449 9.295713 7.779804 7.533261 42 H 9.610576 9.443092 9.217323 7.688725 7.133963 36 37 38 39 40 36 H 0.000000 37 H 3.050073 0.000000 38 H 4.265330 1.763887 0.000000 39 H 3.673445 1.744268 1.746667 0.000000 40 H 6.767508 6.802434 7.571256 8.471071 0.000000 41 H 6.140236 5.899480 6.931124 7.637081 1.768496 42 H 5.947022 6.556140 7.668639 8.216485 1.772463 41 42 41 H 0.000000 42 H 1.758653 0.000000 Interatomic angles: C1-C2-N3=121.3997 C2-N3-C4=119.5209 N3-C4-C5=121.6033 C2-C1-C6=120.7439 C1-C6-C7=121.0955 C6-C7-Si8=110.5981 C7-Si8-C9=108.112 C7-Si8-C10=107.8823 C9-Si8-C10=108.7982 C7-Si8-C11=111.876 C9-Si8-C11=109.07 C10-Si8-C11=111.0126 C6-C7-Si12=113.1116 Si8-C7-Si12=117.7356 C7-Si12-C13=109.3595 C7-Si12-C14=106.0159 C13-Si12-C14=109.8342 C7-Si12-C15=113.266 C13-Si12-C15=109.4404 C14-Si12-C15=108.8464 C2-N3-C16=119.8524 C4-N3-C16=120.5995 C2-C1-H17=119.0442 C6-C1-H17=120.2106 C1-C2-H18=121.9689 N3-C2-H18=116.6313 N3-C4-H19=116.6844 C5-C4-H19=121.7123 C4-C5-H20=118.8112 C6-C7-H21=107.5877 Si8-C7-H21=103.047 Si12-C7-H21=103.4789 Si8-C9-H22=109.615 Si8-C9-H23=112.7418 H22-C9-H23=107.1487 Si8-C9-H24=111.9113 H22-C9-H24=107.1242 H23-C9-H24=108.0363 Si8-C10-H25=109.4751 Si8-C10-H26=111.561 H25-C10-H26=107.0775 Si8-C10-H27=113.3654 H25-C10-H27=107.2613 H26-C10-H27=107.8225 Si8-C11-H28=109.2201 Si8-C11-H29=112.7997 H28-C11-H29=107.0423 Si8-C11-H30=112.6434 H28-C11-H30=106.8299 H29-C11-H30=107.9888 Si12-C13-H31=109.0642 Si12-C13-H32=113.0188 H31-C13-H32=107.0856 Si12-C13-H33=112.2765 H31-C13-H33=107.1298 H32-C13-H33=107.976 Si12-C14-H34=110.6205 Si12-C14-H35=111.7232 H34-C14-H35=107.2313 Si12-C14-H36=112.0168 H34-C14-H36=107.1872 H35-C14-H36=107.8242 Si12-C15-H37=112.5394 Si12-C15-H38=114.0265 H37-C15-H38=108.5377 Si12-C15-H39=107.8995 H37-C15-H39=106.5851 H38-C15-H39=106.8358 N3-C16-H40=109.2006 N3-C16-H41=108.9053 H40-C16-H41=110.0822 N3-C16-H42=108.9494 H40-C16-H42=110.4154 H41-C16-H42=109.2585 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.741774 0.053688 -1.409499 2 6 0 -3.082738 0.026843 -1.180387 3 7 0 -3.579746 -0.111513 0.064752 4 6 0 -2.735728 -0.219301 1.107496 5 6 0 -1.384184 -0.200940 0.936895 6 6 0 -0.828433 -0.071531 -0.347649 7 6 0 0.639543 -0.000942 -0.583900 8 14 0 1.351207 1.707912 0.027443 9 6 0 0.024194 3.021852 -0.231589 10 6 0 2.837118 2.129430 -1.041389 11 6 0 1.821820 1.660181 1.848414 12 14 0 1.576482 -1.614356 -0.046224 13 6 0 3.417269 -1.396105 -0.350325 14 6 0 0.907066 -2.993154 -1.140641 15 6 0 1.289226 -2.075655 1.758230 16 6 0 -5.058378 -0.101591 0.280816 17 1 0 -1.388702 0.165090 -2.412471 18 1 0 -3.794488 0.115714 -1.973444 19 1 0 -3.178649 -0.319042 2.075305 20 1 0 -0.756299 -0.284894 1.795546 21 1 0 0.798545 0.037891 -1.663853 22 1 0 0.432205 4.003742 -0.000036 23 1 0 -0.842341 2.875810 0.408283 24 1 0 -0.320265 3.053203 -1.263237 25 1 0 3.203637 3.120255 -0.778876 26 1 0 2.575804 2.154799 -2.097422 27 1 0 3.664001 1.437923 -0.920519 28 1 0 2.212065 2.632631 2.143283 29 1 0 2.594889 0.928041 2.064404 30 1 0 0.972228 1.452437 2.495241 31 1 0 3.921216 -2.345225 -0.177125 32 1 0 3.873859 -0.666596 0.312791 33 1 0 3.633709 -1.100749 -1.374028 34 1 0 1.408091 -3.933803 -0.921447 35 1 0 1.065167 -2.782100 -2.196254 36 1 0 -0.158589 -3.153437 -0.988941 37 1 0 0.278486 -2.430202 1.941731 38 1 0 1.507035 -1.275217 2.459396 39 1 0 1.957135 -2.900107 2.003338 40 1 0 -5.408307 0.919746 0.295116 41 1 0 -5.277202 -0.581090 1.221335 42 1 0 -5.532667 -0.650662 -0.517273 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5593739 0.3058633 0.2455567 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1428.0935105795 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.68022245 A.U. after 11 cycles Convg = 0.6637D-08 -V/T = 2.0050 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003118 -0.003014980 -0.000103510 2 6 0.000078296 0.000068616 0.000045537 3 7 -0.000124947 0.000015157 -0.000005010 4 6 0.000042838 -0.000034227 -0.000013891 5 6 -0.000025810 0.000012733 0.000079171 6 6 -0.001370402 0.003564687 0.000081680 7 6 0.002667616 0.000386153 0.000096270 8 14 0.000141194 -0.000073042 -0.000144517 9 6 -0.000036594 -0.000069208 0.000022340 10 6 0.000009862 -0.000047994 0.000004372 11 6 0.000009447 0.000030611 -0.000062577 12 14 -0.001636989 -0.000299962 -0.000171966 13 6 -0.000223522 -0.000005458 -0.000014253 14 6 0.000312950 -0.000095378 0.000150865 15 6 -0.000107296 -0.000421599 0.000127444 16 6 0.000102373 -0.000009420 0.000015360 17 1 0.000107009 -0.000049116 0.000137592 18 1 0.000002001 -0.000002640 -0.000034151 19 1 0.000000717 0.000004544 0.000008205 20 1 -0.000042231 0.000032020 0.000006219 21 1 0.000001736 -0.000014195 -0.000074370 22 1 0.000004856 -0.000007382 -0.000065460 23 1 0.000044540 0.000070397 0.000011138 24 1 0.000004524 0.000003804 0.000002529 25 1 -0.000023379 0.000027331 0.000031402 26 1 -0.000000858 -0.000019221 0.000005107 27 1 0.000033371 0.000017135 -0.000025581 28 1 0.000013685 0.000011870 0.000052793 29 1 -0.000009415 -0.000034175 -0.000042459 30 1 0.000012303 -0.000038531 -0.000050511 31 1 -0.000015930 -0.000011322 -0.000008541 32 1 0.000059552 0.000036887 0.000042274 33 1 0.000014041 0.000016552 -0.000050770 34 1 -0.000001835 -0.000020312 0.000018737 35 1 0.000062565 0.000065341 -0.000026742 36 1 -0.000051922 0.000025676 0.000034660 37 1 0.000050303 -0.000163726 0.000002248 38 1 -0.000286175 0.000036345 -0.000162576 39 1 0.000255967 -0.000007452 0.000063206 40 1 -0.000047202 -0.000015863 0.000038397 41 1 -0.000017383 0.000022152 -0.000056786 42 1 -0.000006738 0.000007190 0.000036127 ------------------------------------------------------------------- Cartesian Forces: Max 0.003564687 RMS 0.000523825 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000119( 1) 3 N 2 -0.000045( 2) 1 0.000149( 42) 4 C 3 -0.000060( 3) 2 -0.000032( 43) 1 0.000190( 82) 0 5 C 4 -0.000088( 4) 3 -0.000191( 44) 2 0.000095( 83) 0 6 C 1 0.000004( 5) 2 0.000166( 45) 3 0.000367( 84) 0 7 C 6 0.000226( 6) 1 0.000574( 46) 2 0.000310( 85) 0 8 Si 7 0.000024( 7) 6 0.001212( 47) 1 0.000836( 86) 0 9 C 8 -0.000027( 8) 7 0.000280( 48) 6 -0.000001( 87) 0 10 C 8 -0.000026( 9) 7 -0.000001( 49) 6 -0.000086( 88) 0 11 C 8 0.000032( 10) 7 -0.000047( 50) 6 0.000509( 89) 0 12 Si 7 -0.000025( 11) 6 0.000391( 51) 1 0.006299( 90) 0 13 C 12 0.000036( 12) 7 -0.000372( 52) 6 -0.000208( 91) 0 14 C 12 -0.000110( 13) 7 0.000284( 53) 6 -0.000920( 92) 0 15 C 12 0.000004( 14) 7 0.000824( 54) 6 0.000811( 93) 0 16 C 3 0.000032( 15) 2 0.000209( 55) 1 0.000096( 94) 0 17 H 1 -0.000160( 16) 2 -0.000138( 56) 3 -0.000087( 95) 0 18 H 2 -0.000020( 17) 1 -0.000056( 57) 6 0.000005( 96) 0 19 H 4 0.000005( 18) 3 -0.000013( 58) 2 -0.000008( 97) 0 20 H 5 -0.000040( 19) 4 0.000026( 59) 3 -0.000057( 98) 0 21 H 7 0.000023( 20) 6 0.000145( 60) 1 -0.000032( 99) 0 22 H 9 0.000017( 21) 8 -0.000121( 61) 7 0.000048( 100) 0 23 H 9 0.000025( 22) 8 0.000068( 62) 7 0.000138( 101) 0 24 H 9 -0.000004( 23) 8 0.000010( 63) 7 0.000000( 102) 0 25 H 10 0.000011( 24) 8 -0.000036( 64) 7 -0.000083( 103) 0 26 H 10 0.000003( 25) 8 -0.000018( 65) 7 -0.000034( 104) 0 27 H 10 0.000018( 26) 8 0.000007( 66) 7 -0.000078( 105) 0 28 H 11 -0.000003( 27) 8 0.000024( 67) 7 0.000106( 106) 0 29 H 11 0.000046( 28) 8 -0.000059( 68) 7 0.000018( 107) 0 30 H 11 -0.000034( 29) 8 0.000058( 69) 7 0.000090( 108) 0 31 H 13 0.000008( 30) 12 0.000011( 70) 7 0.000037( 109) 0 32 H 13 0.000049( 31) 12 -0.000129( 71) 7 0.000035( 110) 0 33 H 13 0.000008( 32) 12 0.000109( 72) 7 0.000026( 111) 0 34 H 14 0.000009( 33) 12 0.000042( 73) 7 0.000032( 112) 0 35 H 14 -0.000045( 34) 12 -0.000169( 74) 7 0.000016( 113) 0 36 H 14 0.000032( 35) 12 0.000012( 75) 7 0.000113( 114) 0 37 H 15 0.000054( 36) 12 0.000111( 76) 7 0.000291( 115) 0 38 H 15 -0.000122( 37) 12 -0.000619( 77) 7 -0.000117( 116) 0 39 H 15 0.000075( 38) 12 0.000515( 78) 7 0.000070( 117) 0 40 H 16 0.000004( 39) 3 0.000082( 79) 2 0.000093( 118) 0 41 H 16 -0.000043( 40) 3 -0.000090( 80) 2 0.000028( 119) 0 42 H 16 0.000012( 41) 3 0.000070( 81) 2 -0.000016( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.006299333 RMS 0.000623891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 5 out of a maximum of 130 on scan point 12 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 3 4 5 Trust test= 7.97D-01 RLast= 1.13D-01 DXMaxT set to 4.00D-01 Eigenvalues --- 0.00026 0.00261 0.00467 0.00659 0.00764 Eigenvalues --- 0.00889 0.01437 0.02366 0.03596 0.04101 Eigenvalues --- 0.05169 0.06760 0.07675 0.07747 0.07861 Eigenvalues --- 0.08004 0.08069 0.08211 0.08276 0.08520 Eigenvalues --- 0.08678 0.08953 0.09211 0.09373 0.09683 Eigenvalues --- 0.10092 0.10713 0.13076 0.13167 0.16088 Eigenvalues --- 0.16940 0.17727 0.17821 0.18321 0.18686 Eigenvalues --- 0.18747 0.19382 0.19637 0.19914 0.20097 Eigenvalues --- 0.20561 0.21078 0.21400 0.21811 0.22302 Eigenvalues --- 0.23121 0.24357 0.26467 0.28211 0.28441 Eigenvalues --- 0.29905 0.30129 0.30268 0.30690 0.31163 Eigenvalues --- 0.31475 0.31656 0.31741 0.32329 0.32517 Eigenvalues --- 0.32736 0.33114 0.33244 0.33672 0.33815 Eigenvalues --- 0.33935 0.34074 0.34224 0.34822 0.35099 Eigenvalues --- 0.35138 0.36094 0.36129 0.36404 0.37622 Eigenvalues --- 0.38108 0.38336 0.38367 0.38406 0.38416 Eigenvalues --- 0.38456 0.38503 0.38528 0.38584 0.38612 Eigenvalues --- 0.38669 0.38759 0.38985 0.39199 0.39289 Eigenvalues --- 0.39474 0.39552 0.39877 0.40274 0.40637 Eigenvalues --- 0.40813 0.41167 0.41249 0.41316 0.41614 Eigenvalues --- 0.42683 0.43794 0.44873 0.46654 0.47272 Eigenvalues --- 0.49211 0.50050 0.51844 0.54329 0.56260 Eigenvalues --- 0.58866 0.61753 0.67813 0.76375 0.83905 Eigenvalues --- 0.98740 2.12145 3.47284 24.156281000.00000 RFO step: Lambda=-5.12618953D-05. Quartic linear search produced a step of -0.12389. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57128 0.00012 -0.00009 -0.00109 -0.00119 2.57009 r2 2.54695 -0.00004 0.00008 0.00099 0.00106 2.54801 r3 2.54328 -0.00006 -0.00005 -0.00114 -0.00120 2.54208 r4 2.57455 -0.00009 0.00006 0.00086 0.00092 2.57547 r5 2.65733 0.00000 0.00010 0.00139 0.00149 2.65882 r6 2.81293 0.00023 -0.00035 -0.00220 -0.00255 2.81038 r7 3.68394 0.00002 0.00018 0.00247 0.00265 3.68659 r8 3.56277 -0.00003 -0.00009 -0.00037 -0.00047 3.56231 r9 3.54947 -0.00003 -0.00007 0.00006 -0.00002 3.54946 r10 3.55534 0.00003 0.00001 -0.00034 -0.00033 3.55501 r11 3.66921 -0.00002 -0.00007 0.00017 0.00011 3.66932 r12 3.54977 0.00004 0.00001 -0.00067 -0.00066 3.54911 r13 3.55899 -0.00011 0.00002 0.00050 0.00052 3.55951 r14 3.56120 0.00000 -0.00011 -0.00071 -0.00082 3.56038 r15 2.82395 0.00003 0.00000 -0.00012 -0.00012 2.82383 r16 2.02035 -0.00016 0.00007 0.00026 0.00034 2.02068 r17 2.02070 -0.00002 0.00000 0.00015 0.00015 2.02086 r18 2.02014 0.00001 -0.00001 -0.00018 -0.00019 2.01995 r19 2.01641 -0.00004 -0.00007 -0.00110 -0.00116 2.01524 r20 2.06412 0.00002 -0.00001 0.00000 -0.00001 2.06411 r21 2.05642 0.00002 0.00002 0.00007 0.00009 2.05651 r22 2.05420 0.00003 -0.00002 0.00038 0.00036 2.05456 r23 2.05618 0.00000 0.00001 -0.00021 -0.00021 2.05598 r24 2.05710 0.00001 0.00001 0.00012 0.00013 2.05723 r25 2.05636 0.00000 0.00002 -0.00007 -0.00005 2.05631 r26 2.04974 0.00002 0.00000 -0.00024 -0.00024 2.04950 r27 2.05702 0.00000 -0.00001 0.00006 0.00006 2.05708 r28 2.05304 0.00005 -0.00001 0.00031 0.00030 2.05334 r29 2.05568 -0.00003 -0.00002 -0.00053 -0.00055 2.05513 r30 2.05693 0.00001 0.00000 0.00005 0.00004 2.05697 r31 2.05310 0.00005 0.00000 0.00033 0.00033 2.05343 r32 2.05455 0.00001 0.00003 -0.00030 -0.00027 2.05428 r33 2.05615 0.00001 0.00001 0.00003 0.00004 2.05619 r34 2.05612 -0.00005 -0.00001 -0.00007 -0.00008 2.05605 r35 2.05653 0.00003 -0.00002 -0.00016 -0.00018 2.05635 r36 2.05361 0.00005 -0.00004 -0.00034 -0.00038 2.05324 r37 2.05257 -0.00012 -0.00004 -0.00003 -0.00007 2.05250 r38 2.05790 0.00007 0.00008 0.00039 0.00047 2.05836 r39 2.04037 0.00000 0.00002 -0.00018 -0.00016 2.04021 r40 2.03738 -0.00004 -0.00004 -0.00036 -0.00040 2.03698 r41 2.03826 0.00001 0.00001 0.00051 0.00052 2.03877 a1 2.11882 0.00015 -0.00007 -0.00050 -0.00057 2.11825 a2 2.08603 -0.00003 -0.00003 -0.00032 -0.00035 2.08569 a3 2.12238 -0.00019 0.00008 0.00078 0.00086 2.12324 a4 2.10738 0.00017 0.00009 0.00090 0.00098 2.10836 a5 2.11352 0.00057 -0.00044 -0.00384 -0.00428 2.10924 a6 1.93030 0.00121 0.00015 -0.00820 -0.00805 1.92225 a7 1.88691 0.00028 0.00023 -0.00742 -0.00719 1.87972 a8 1.88290 0.00000 -0.00028 0.00601 0.00573 1.88863 a9 1.95261 -0.00005 0.00000 0.00319 0.00319 1.95580 a10 1.97417 0.00039 0.00058 0.00460 0.00518 1.97935 a11 1.90868 -0.00037 -0.00055 -0.00198 -0.00253 1.90615 a12 1.85033 0.00028 0.00033 0.00087 0.00120 1.85153 a13 1.97687 0.00082 0.00027 0.00912 0.00939 1.98626 a14 2.09182 0.00021 -0.00014 -0.00301 -0.00314 2.08868 a15 2.07771 -0.00014 0.00010 0.00033 0.00043 2.07815 a16 2.12876 -0.00006 0.00005 0.00069 0.00074 2.12950 a17 2.03653 -0.00001 0.00002 0.00034 0.00035 2.03688 a18 2.07365 0.00003 -0.00001 -0.00059 -0.00060 2.07304 a19 1.87776 0.00015 0.00025 0.00463 0.00488 1.88264 a20 1.91314 -0.00012 -0.00020 -0.00103 -0.00123 1.91191 a21 1.96771 0.00007 0.00040 -0.00059 -0.00019 1.96753 a22 1.95322 0.00001 -0.00018 0.00217 0.00200 1.95522 a23 1.91070 -0.00004 0.00001 -0.00366 -0.00364 1.90706 a24 1.94711 -0.00002 -0.00025 0.00497 0.00472 1.95182 a25 1.97860 0.00001 0.00021 -0.00117 -0.00096 1.97764 a26 1.90625 0.00002 -0.00004 -0.00174 -0.00178 1.90447 a27 1.96873 -0.00006 0.00015 -0.00158 -0.00143 1.96730 a28 1.96600 0.00006 -0.00015 0.00280 0.00265 1.96865 a29 1.90353 0.00001 0.00006 -0.00041 -0.00035 1.90318 a30 1.97255 -0.00013 0.00003 -0.00337 -0.00334 1.96922 a31 1.95960 0.00011 -0.00007 0.00330 0.00323 1.96283 a32 1.93069 0.00004 -0.00002 0.00006 0.00004 1.93073 a33 1.94994 -0.00017 0.00005 -0.00085 -0.00081 1.94913 a34 1.95506 0.00001 -0.00001 0.00072 0.00071 1.95577 a35 1.96418 0.00011 0.00101 0.00019 0.00120 1.96538 a36 1.99014 -0.00062 -0.00230 -0.01126 -0.01356 1.97657 a37 1.88320 0.00052 0.00121 0.01031 0.01151 1.89471 a38 1.90591 0.00008 0.00006 -0.00027 -0.00021 1.90570 a39 1.90076 -0.00009 -0.00007 -0.00072 -0.00079 1.89997 a40 1.90153 0.00007 0.00004 0.00116 0.00120 1.90273 d1 0.00567 0.00019 0.00031 0.00030 0.00061 0.00628 d2 -0.00756 0.00010 -0.00042 -0.00015 -0.00057 -0.00813 d3 0.00717 0.00037 0.00020 0.00194 0.00213 0.00930 d4 3.17504 0.00031 0.00058 0.01122 0.01180 3.18683 d6 5.71239 0.00000 0.00337 -0.04354 -0.04017 5.67222 d7 3.66160 -0.00009 0.00314 -0.04301 -0.03987 3.62173 d8 1.52563 0.00051 0.00329 -0.04486 -0.04157 1.48406 d10 3.16537 -0.00021 -0.00199 -0.00820 -0.01019 3.15518 d11 1.09959 -0.00092 -0.00177 -0.00708 -0.00885 1.09074 d12 5.30076 0.00081 -0.00015 0.00566 0.00552 5.30627 d13 3.11438 0.00010 -0.00056 0.00685 0.00629 3.12067 d14 3.14160 -0.00009 0.00046 0.00174 0.00220 3.14380 d15 3.14669 0.00000 0.00014 0.00019 0.00032 3.14701 d16 3.13310 -0.00001 -0.00045 -0.00020 -0.00065 3.13245 d17 3.13645 -0.00006 -0.00020 -0.00151 -0.00171 3.13474 d18 6.17234 -0.00003 -0.00017 0.00805 0.00789 6.18023 d19 3.24856 0.00005 -0.00285 0.04628 0.04343 3.29199 d20 1.16707 0.00014 -0.00292 0.04752 0.04460 1.21167 d21 5.32032 0.00000 -0.00305 0.04696 0.04391 5.36423 d22 3.05704 -0.00008 0.00396 -0.10969 -0.10573 2.95131 d23 0.99167 -0.00003 0.00414 -0.10980 -0.10566 0.88601 d24 5.14640 -0.00008 0.00416 -0.11301 -0.10885 5.03755 d25 3.14212 0.00011 -0.00192 0.02805 0.02612 3.16824 d26 1.06698 0.00002 -0.00204 0.03018 0.02814 1.09513 d27 5.21091 0.00009 -0.00214 0.02763 0.02550 5.23640 d28 3.27529 0.00004 -0.00002 0.05564 0.05562 3.33090 d29 1.19862 0.00004 -0.00009 0.05811 0.05803 1.25665 d30 5.34484 0.00003 -0.00006 0.05798 0.05792 5.40276 d31 3.11079 0.00003 0.00023 0.03428 0.03451 3.14530 d32 1.02719 0.00002 0.00027 0.03491 0.03519 1.06238 d33 5.19679 0.00011 0.00014 0.03514 0.03528 5.23208 d34 1.23156 0.00029 -0.00327 -0.01341 -0.01668 1.21488 d35 -0.93590 -0.00012 -0.00291 -0.01004 -0.01295 -0.94885 d36 3.27901 0.00007 -0.00192 -0.00847 -0.01039 3.26862 d37 -1.41257 0.00009 -0.00330 0.09976 0.09646 -1.31611 d38 2.77207 0.00003 -0.00340 0.10336 0.09996 2.87203 d39 0.69353 -0.00002 -0.00323 0.10146 0.09822 0.79176 d5 8.12444 0.00084 -0.00007 0.00346 0.00339 8.12783 d9 4.18879 0.00630 0.00000 0.00000 0.00000 4.18879 Item Value Threshold Converged? Maximum Force 0.001212 0.002500 YES RMS Force 0.000243 0.001667 YES Maximum Displacement 0.108850 0.010000 NO RMS Displacement 0.027580 0.006667 NO Predicted change in Energy=-4.334211D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.360033( 1) 3 3 N 2 1.348350( 2) 1 121.367( 42) 4 4 C 3 1.345213( 3) 2 119.501( 43) 1 0.360( 82) 0 5 5 C 4 1.362879( 4) 3 121.653( 44) 2 -0.466( 83) 0 6 6 C 1 1.406989( 5) 2 120.800( 45) 3 0.533( 84) 0 7 7 C 6 1.487190( 6) 1 120.851( 46) 2 182.592( 85) 0 8 8 Si 7 1.950860( 7) 6 110.137( 47) 1 465.690( 86) 0 9 9 C 8 1.885091( 8) 7 107.700( 48) 6 324.994( 87) 0 10 10 C 8 1.878291( 9) 7 108.211( 49) 6 207.510( 88) 0 11 11 C 8 1.881229( 10) 7 112.059( 50) 6 85.031( 89) 0 12 12 Si 7 1.941719( 11) 6 113.408( 51) 1 240.000( 90) 0 13 13 C 12 1.878109( 12) 7 109.214( 52) 6 180.779( 91) 0 14 14 C 12 1.883612( 13) 7 106.085( 53) 6 62.495( 92) 0 15 15 C 12 1.884073( 14) 7 113.804( 54) 6 304.027( 93) 0 16 16 C 3 1.494305( 15) 2 119.672( 55) 1 178.801( 94) 0 17 17 H 1 1.069300( 16) 2 119.069( 56) 3 180.126( 95) 0 18 18 H 2 1.069391( 17) 1 122.011( 57) 6 180.310( 96) 0 19 19 H 4 1.068909( 18) 3 116.705( 58) 2 179.476( 97) 0 20 20 H 5 1.066421( 19) 4 118.777( 59) 3 179.607( 98) 0 21 21 H 7 1.092279( 20) 6 107.867( 60) 1 354.101( 99) 0 22 22 H 9 1.088257( 21) 8 109.545( 61) 7 188.617(100) 0 23 23 H 9 1.087226( 22) 8 112.731( 62) 7 69.423(101) 0 24 24 H 9 1.087976( 23) 8 112.026( 63) 7 307.348(102) 0 25 25 H 10 1.088641( 24) 8 109.266( 64) 7 169.098(103) 0 26 26 H 10 1.088153( 25) 8 111.831( 65) 7 50.765(104) 0 27 27 H 10 1.084549( 26) 8 113.311( 66) 7 288.630(105) 0 28 28 H 11 1.088561( 27) 8 109.118( 67) 7 181.527(106) 0 29 29 H 11 1.086583( 28) 8 112.718( 68) 7 62.746(107) 0 30 30 H 11 1.087525( 29) 8 112.795( 69) 7 300.024(108) 0 31 31 H 13 1.088503( 30) 12 109.044( 70) 7 190.847(109) 0 32 32 H 13 1.086627( 31) 12 112.828( 71) 7 72.001(110) 0 33 33 H 13 1.087080( 32) 12 112.462( 72) 7 309.555(111) 0 34 34 H 14 1.088088( 33) 12 110.623( 73) 7 180.212(112) 0 35 35 H 14 1.088013( 34) 12 111.677( 74) 7 60.870(113) 0 36 36 H 14 1.088172( 35) 12 112.058( 75) 7 299.776(114) 0 37 37 H 15 1.086526( 36) 12 112.608( 76) 7 69.607(115) 0 38 38 H 15 1.086137( 37) 12 113.249( 77) 7 -54.365(116) 0 39 39 H 15 1.089237( 38) 12 108.559( 78) 7 187.278(117) 0 40 40 H 16 1.079631( 39) 3 109.189( 79) 2 -75.407(118) 0 41 41 H 16 1.077925( 40) 3 108.860( 80) 2 164.555(119) 0 42 42 H 16 1.078873( 41) 3 109.018( 81) 2 45.364(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.360033 3 7 0 1.151290 0.000000 2.061872 4 6 0 2.326322 0.007349 1.407010 5 6 0 2.386298 0.005412 0.045452 6 6 0 1.208491 -0.011238 -0.720445 7 6 0 1.211001 0.046486 -2.206512 8 14 0 1.764424 1.817559 -2.808906 9 6 0 1.095115 3.077197 -1.576467 10 6 0 0.983407 2.137455 -4.486897 11 6 0 3.636406 1.979525 -2.900960 12 14 0 2.052717 -1.493717 -3.036911 13 6 0 2.012379 -1.288694 -4.903360 14 6 0 1.018717 -2.986508 -2.536494 15 6 0 3.821364 -1.795739 -2.462104 16 6 0 1.107251 0.027159 3.555281 17 1 0 -0.934604 0.002061 -0.519532 18 1 0 -0.906776 0.003519 1.926903 19 1 0 3.210732 0.015754 2.007271 20 1 0 3.342613 0.017905 -0.426310 21 1 0 0.174553 -0.013618 -2.545975 22 1 0 1.253675 4.082740 -1.961231 23 1 0 1.589300 3.022491 -0.609592 24 1 0 0.025540 2.961070 -1.414558 25 1 0 1.118261 3.184649 -4.752113 26 1 0 -0.087742 1.946057 -4.477782 27 1 0 1.419981 1.544901 -5.283470 28 1 0 3.891825 2.990154 -3.214579 29 1 0 4.081409 1.300016 -3.622696 30 1 0 4.121123 1.816699 -1.941143 31 1 0 2.305010 -2.227453 -5.370197 32 1 0 2.701177 -0.527129 -5.258795 33 1 0 1.020085 -1.042513 -5.272804 34 1 0 1.431124 -3.898674 -2.962886 35 1 0 -0.007080 -2.901233 -2.888970 36 1 0 0.989923 -3.120316 -1.456965 37 1 0 3.873481 -2.132837 -1.430509 38 1 0 4.464435 -0.928384 -2.579778 39 1 0 4.252341 -2.590586 -3.069488 40 1 0 0.850767 1.022808 3.884678 41 1 0 2.076754 -0.248281 3.937535 42 1 0 0.372704 -0.684680 3.898347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360033 0.000000 3 N 2.361522 1.348350 0.000000 4 C 2.718732 2.326807 1.345213 0.000000 5 C 2.386737 2.724439 2.364576 1.362879 0.000000 6 C 1.406989 2.406027 2.782927 2.403321 1.405028 7 C 2.517415 3.766819 4.269054 3.781932 2.540541 8 Si 3.782415 4.878193 5.234876 4.622394 3.437727 9 C 3.626798 4.392203 4.765481 4.454320 3.705892 10 C 5.066365 6.302571 6.890811 6.409283 5.201529 11 C 5.055447 5.941215 5.892709 4.915730 3.760484 12 Si 3.958240 5.077199 5.389003 4.698563 3.443781 13 C 5.454663 6.703767 7.135591 6.449733 5.128867 14 C 4.048557 5.013974 5.484686 5.120960 4.181902 15 C 4.887684 5.695282 5.551606 4.522867 3.404615 16 C 3.723811 2.458833 1.494305 2.470141 3.735684 17 H 1.069300 2.099108 3.318826 3.787509 3.368621 18 H 2.129604 1.069391 2.062490 3.274633 3.792650 19 H 3.786580 3.275358 2.060226 1.068909 2.128035 20 H 3.369736 3.790040 3.315609 2.096192 1.066421 21 H 2.551988 3.909930 4.710250 4.500738 3.407004 22 H 4.699670 5.410292 5.732766 5.394852 4.683398 23 H 3.468851 3.942175 4.057588 3.701480 3.188581 24 H 3.281701 4.057948 4.703277 4.688209 4.054716 25 H 5.828814 6.982179 7.521534 7.034873 5.893395 26 H 4.883172 6.154261 6.934653 6.649592 5.508778 27 H 5.684903 6.967008 7.510856 6.924452 5.630382 28 H 5.866928 6.709277 6.655260 5.719004 4.669379 29 H 5.609979 6.570809 6.526097 5.481720 4.243196 30 H 4.904292 5.584067 5.305132 4.207752 3.199522 31 H 6.254089 7.454570 7.843995 7.136198 5.858459 32 H 5.935415 7.168201 7.501478 6.697696 5.340205 33 H 5.470820 6.791313 7.409556 6.886826 5.590039 34 H 5.101614 5.994614 6.366016 5.929113 5.020393 35 H 4.094307 5.145020 5.854042 5.688590 4.773644 36 H 3.583165 4.318773 4.705808 4.446415 3.738622 37 H 4.647495 5.228764 4.914880 3.876289 2.993708 38 H 5.239116 6.026209 5.777867 4.619697 3.475984 39 H 5.849385 6.664398 6.531348 5.522486 4.463651 40 H 4.106174 2.853730 2.111652 3.057329 4.258239 41 H 4.458558 3.319348 2.106238 2.555619 3.912606 42 H 3.975525 2.655321 2.108939 3.240723 4.401770 6 7 8 9 10 6 C 0.000000 7 C 1.487190 0.000000 8 Si 2.831118 1.950860 0.000000 9 C 3.206876 3.097676 1.885091 0.000000 10 C 4.342086 3.102276 1.878291 3.060424 0.000000 11 C 3.822637 3.178284 1.881229 3.068766 3.094923 12 Si 2.876887 1.941719 3.331613 4.893174 4.053554 13 C 4.446899 3.114146 3.754601 5.565123 3.601490 14 C 3.490886 3.056944 4.869223 6.139707 5.482729 15 C 3.611776 3.205170 4.172193 5.653520 5.255836 16 C 4.277097 5.762759 6.643816 5.969734 8.315367 17 H 2.152533 2.729743 3.977690 3.833188 4.896801 18 H 3.388661 4.644561 5.731836 5.072344 7.018783 19 H 3.383805 4.664315 5.341711 5.166377 7.185877 20 H 2.154493 2.777355 3.377306 3.966531 5.152351 21 H 2.097998 1.092279 2.439268 3.367568 3.008079 22 H 4.278112 4.043926 2.471936 1.088257 3.199401 23 H 3.059544 3.398510 2.513864 1.087226 4.022921 24 H 3.273496 3.244582 2.505104 1.087976 3.321916 25 H 5.145501 4.041875 2.462218 3.177548 1.088641 26 H 4.430441 3.233230 2.496434 3.331105 1.088153 27 H 4.825712 3.428789 2.513255 4.024343 1.084549 28 H 4.735962 4.107091 2.462800 3.242309 3.287063 29 H 4.289068 3.437464 2.509686 4.032787 3.323518 30 H 3.648956 3.416560 2.511382 3.298267 4.053272 31 H 5.266323 4.046796 4.818149 6.632913 4.645351 32 H 4.805297 3.444719 3.518099 5.397234 3.262908 33 H 4.671510 3.259527 3.847706 5.535390 3.275850 34 H 4.493359 4.023039 5.728012 7.120241 6.241628 35 H 3.812111 3.261674 5.040995 6.219254 5.377994 36 H 3.202593 3.261799 5.177857 6.199558 6.068336 37 H 3.479590 3.527099 4.685480 5.906359 5.994117 38 H 3.859981 3.416802 3.857818 5.329506 5.015380 39 H 4.629910 4.116871 5.068468 6.657398 5.920250 40 H 4.733326 6.179447 6.802240 5.839891 8.446497 41 H 4.744138 6.211741 7.062557 6.513573 8.823730 42 H 4.741866 6.205372 7.292827 6.681855 8.868468 11 12 13 14 15 11 C 0.000000 12 Si 3.819682 0.000000 13 C 4.162731 1.878109 0.000000 14 C 5.625532 1.883612 3.077659 0.000000 15 C 3.805184 1.884073 3.080463 3.046028 0.000000 16 C 7.203569 6.831103 8.608098 6.797040 6.848233 17 H 5.520480 4.183137 5.437711 4.100627 5.442876 18 H 6.917613 5.969905 7.539481 5.706987 6.697464 19 H 5.303615 5.391037 7.134036 5.870631 4.861039 20 H 3.171460 3.280865 4.849815 4.345097 2.768207 21 H 4.010369 2.441150 3.249721 3.090433 4.059830 22 H 3.314214 5.735193 6.171229 7.096506 6.434316 23 H 3.244809 5.148084 6.099324 6.336133 5.623989 24 H 4.026311 5.156220 5.846347 6.133419 6.175182 25 H 3.349649 5.069737 4.564331 6.557594 6.111888 26 H 4.044351 4.299968 3.880108 5.415076 5.774522 27 H 3.282955 3.831525 2.919706 5.314184 4.988649 28 H 1.088561 4.849638 4.969189 6.665960 4.845199 29 H 1.086583 3.501954 3.552803 5.379051 3.316368 30 H 1.087525 4.054364 4.781736 5.748926 3.662098 31 H 5.056522 2.458911 1.088503 3.203214 3.307976 32 H 3.566140 2.508299 1.086627 4.036104 3.268894 33 H 4.647956 2.503824 1.087080 3.356562 4.039127 34 H 6.278562 2.485091 3.303831 1.088088 3.222788 35 H 6.090726 2.499150 3.276624 1.088013 4.007657 36 H 5.924304 2.504313 4.034588 1.088172 3.283575 37 H 4.373780 2.510813 4.029513 3.178306 1.086526 38 H 3.040515 2.518920 3.397269 4.013816 1.086137 39 H 4.614509 2.458156 3.174183 3.301084 1.089237 40 H 7.397295 7.462304 9.160895 7.571940 7.553165 41 H 7.359392 7.084814 8.902137 7.108473 6.811291 42 H 7.998769 7.181558 8.973484 6.864614 7.320044 16 17 18 19 20 16 C 0.000000 17 H 4.557840 0.000000 18 H 2.590073 2.446594 0.000000 19 H 2.611723 4.854764 4.118311 0.000000 20 H 4.566180 4.278262 4.857481 2.437153 0.000000 21 H 6.172271 2.310183 4.601762 5.472778 3.811900 22 H 6.848437 4.849640 6.035328 6.009947 4.821051 23 H 5.152723 3.937156 4.666733 4.303194 3.483566 24 H 5.871732 3.237079 4.558693 5.525328 4.543328 25 H 8.887219 5.679600 7.670047 7.753039 5.804186 26 H 8.345076 4.490439 6.742720 7.527412 5.647967 27 H 8.973565 5.533492 7.731697 7.661592 5.442447 28 H 7.897101 6.283820 7.640772 6.048030 4.112219 29 H 7.873318 6.039428 7.573701 5.839857 3.522288 30 H 6.518938 5.556461 6.597664 4.434207 2.477187 31 H 9.283429 6.244580 8.278917 7.763977 5.528134 32 H 8.974173 5.996628 8.058112 7.304114 4.905244 33 H 8.893081 5.244572 7.526139 7.675830 5.477877 34 H 7.616007 5.175169 6.678542 6.572078 5.042579 35 H 7.165583 3.860524 5.695583 6.544945 5.080010 36 H 5.919711 3.785739 4.980600 5.173767 4.055346 37 H 6.097189 5.339040 6.219895 4.107799 2.432269 38 H 7.058520 5.853201 7.073085 4.848112 2.606027 39 H 7.786639 6.334705 7.636085 5.800987 3.823379 40 H 1.079631 4.860714 2.821487 3.179347 5.079738 41 H 1.077925 5.384830 3.606591 2.254227 4.551527 42 H 1.078873 4.658146 2.448934 3.481548 5.293074 21 22 23 24 25 21 H 0.000000 22 H 4.276281 0.000000 23 H 3.868985 1.750344 0.000000 24 H 3.186076 1.750803 1.759855 0.000000 25 H 3.998317 2.934950 4.172368 3.518992 0.000000 26 H 2.764236 3.563404 4.351331 3.228998 1.750374 27 H 3.387322 4.183964 4.904801 4.349538 1.749899 28 H 4.825742 3.118406 3.476870 4.264866 3.177184 29 H 4.260104 4.301174 4.272742 4.907652 3.688858 30 H 4.392185 3.654805 3.104366 4.284936 4.334746 31 H 4.173265 7.248786 7.123027 6.911139 5.575056 32 H 3.742581 5.849793 5.954088 5.839925 4.066896 33 H 3.034657 6.106496 6.212392 5.648350 4.260241 34 H 4.104443 8.045979 7.312013 7.171407 7.312502 35 H 2.913581 7.157240 6.544807 6.044961 6.463408 36 H 3.391511 7.225502 6.229877 6.157523 7.115269 37 H 4.406521 6.765978 5.698139 6.383949 6.848354 38 H 4.386460 5.983557 5.268534 6.015762 5.730006 39 H 4.852132 7.399562 6.682029 7.171160 6.782848 40 H 6.548645 6.610611 4.974196 5.702610 8.907259 41 H 6.760869 7.364146 5.622448 6.569042 9.392215 42 H 6.482197 7.605199 5.961940 6.452826 9.505683 26 27 28 29 30 26 H 0.000000 27 H 1.755930 0.000000 28 H 4.303809 3.532573 0.000000 29 H 4.304691 3.146639 1.749019 0.000000 30 H 4.915874 4.305948 1.746773 1.759590 0.000000 31 H 4.892837 3.875752 5.864136 4.318841 5.604627 32 H 3.808504 2.436263 4.238837 2.814306 4.303091 33 H 3.284949 2.618156 5.361491 4.193090 5.375081 34 H 6.225974 5.917580 7.319450 5.872456 6.398870 35 H 5.101671 5.247689 7.072193 5.908011 6.340293 36 H 5.996235 6.049078 6.989141 5.812660 5.866256 37 H 6.450933 5.864361 5.424784 4.078406 3.990101 38 H 5.708516 4.764010 4.010710 2.490011 2.839225 39 H 6.434341 5.479620 5.594255 3.933451 4.551323 40 H 8.465455 9.200626 7.969814 8.177686 6.727977 41 H 8.962016 9.416676 8.058206 7.973265 6.557624 42 H 8.791605 9.506502 8.745417 8.617400 7.376122 31 32 33 34 35 31 H 0.000000 32 H 1.749418 0.000000 33 H 1.750601 1.758377 0.000000 34 H 3.058072 4.272184 3.696260 0.000000 35 H 3.457778 4.311276 3.192581 1.751794 0.000000 36 H 4.223747 4.909880 4.344975 1.751655 1.758594 37 H 4.241484 4.313742 4.908555 3.381045 4.216195 38 H 3.759938 3.232216 4.373668 4.262672 4.897161 39 H 3.035988 3.384823 4.206972 3.111547 4.274548 40 H 9.916235 9.456713 9.389020 8.452629 7.875043 41 H 9.518566 9.221722 9.304714 7.833136 7.614571 42 H 9.592697 9.449860 9.200932 7.650262 7.150175 36 37 38 39 40 36 H 0.000000 37 H 3.048069 0.000000 38 H 4.258816 1.766565 0.000000 39 H 3.677529 1.743365 1.745771 0.000000 40 H 6.761508 6.880851 7.658651 8.543287 0.000000 41 H 6.207288 5.966212 6.974162 7.701815 1.766778 42 H 5.915458 6.538295 7.666013 8.199682 1.773203 41 42 41 H 0.000000 42 H 1.759479 0.000000 Interatomic angles: C1-C2-N3=121.3669 C2-N3-C4=119.501 N3-C4-C5=121.6527 C2-C1-C6=120.8003 C1-C6-C7=120.8505 C6-C7-Si8=110.137 C7-Si8-C9=107.6998 C7-Si8-C10=108.2108 C9-Si8-C10=108.8216 C7-Si8-C11=112.0588 C9-Si8-C11=109.1335 C10-Si8-C11=110.8174 C6-C7-Si12=113.4084 Si8-C7-Si12=117.7158 C7-Si12-C13=109.2145 C7-Si12-C14=106.0846 C13-Si12-C14=109.8004 C7-Si12-C15=113.8042 C13-Si12-C15=109.9289 C14-Si12-C15=107.8918 C2-N3-C16=119.6724 C4-N3-C16=120.8079 C2-C1-H17=119.069 C6-C1-H17=120.1295 C1-C2-H18=122.0113 N3-C2-H18=116.6214 N3-C4-H19=116.7046 C5-C4-H19=121.6427 C4-C5-H20=118.7766 C6-C7-H21=107.8673 Si8-C7-H21=102.8953 Si12-C7-H21=103.5783 Si8-C9-H22=109.5446 Si8-C9-H23=112.7309 H22-C9-H23=107.1389 Si8-C9-H24=112.0256 H22-C9-H24=107.1261 H23-C9-H24=108.0071 Si8-C10-H25=109.2664 Si8-C10-H26=111.8313 H25-C10-H26=107.0481 Si8-C10-H27=113.3107 H25-C10-H27=107.2632 H26-C10-H27=107.8365 Si8-C11-H28=109.118 Si8-C11-H29=112.7177 H28-C11-H29=107.0455 Si8-C11-H30=112.7952 H28-C11-H30=106.7799 H29-C11-H30=108.0627 Si12-C13-H31=109.0441 Si12-C13-H32=112.8278 H31-C13-H32=107.0819 Si12-C13-H33=112.4618 H31-C13-H33=107.1546 H32-C13-H33=107.983 Si12-C14-H34=110.6227 Si12-C14-H35=111.677 H34-C14-H35=107.2234 Si12-C14-H36=112.0575 H34-C14-H36=107.1997 H35-C14-H36=107.8231 Si12-C15-H37=112.6081 Si12-C15-H38=113.2494 H37-C15-H38=108.7974 Si12-C15-H39=108.5591 H37-C15-H39=106.5022 H38-C15-H39=106.7418 N3-C16-H40=109.1887 N3-C16-H41=108.86 H40-C16-H41=109.9455 N3-C16-H42=109.0182 H40-C16-H42=110.4696 H41-C16-H42=109.3297 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.737556 0.015517 -1.408826 2 6 0 -3.078246 -0.011665 -1.181885 3 7 0 -3.576682 -0.131999 0.065163 4 6 0 -2.733755 -0.220095 1.109820 5 6 0 -1.381478 -0.200350 0.941306 6 6 0 -0.824280 -0.092862 -0.344026 7 6 0 0.640830 -0.005928 -0.584086 8 14 0 1.320183 1.718160 0.025713 9 6 0 -0.012473 3.009335 -0.306645 10 6 0 2.841749 2.142279 -0.990622 11 6 0 1.724746 1.708387 1.862900 12 14 0 1.607310 -1.600369 -0.041914 13 6 0 3.439574 -1.355235 -0.373596 14 6 0 0.946575 -3.001005 -1.114126 15 6 0 1.339089 -2.075841 1.761338 16 6 0 -5.056364 -0.130742 0.273700 17 1 0 -1.382439 0.114251 -2.412591 18 1 0 -3.789411 0.064239 -1.976920 19 1 0 -3.176930 -0.305389 2.078782 20 1 0 -0.755813 -0.266788 1.802343 21 1 0 0.801591 0.036725 -1.663627 22 1 0 0.389226 4.003430 -0.120324 23 1 0 -0.882342 2.889918 0.334547 24 1 0 -0.351284 2.989255 -1.340326 25 1 0 3.121443 3.177637 -0.803688 26 1 0 2.653612 2.050463 -2.058448 27 1 0 3.702831 1.527983 -0.750991 28 1 0 2.072564 2.697179 2.156635 29 1 0 2.513838 1.005251 2.115084 30 1 0 0.860700 1.482349 2.483417 31 1 0 3.952883 -2.307487 -0.252893 32 1 0 3.902470 -0.653575 0.314995 33 1 0 3.636019 -1.011145 -1.385897 34 1 0 1.440026 -3.938651 -0.866611 35 1 0 1.121341 -2.814348 -2.171665 36 1 0 -0.121875 -3.153132 -0.974881 37 1 0 0.332340 -2.436860 1.952808 38 1 0 1.559478 -1.269393 2.454709 39 1 0 2.013584 -2.894789 2.007951 40 1 0 -5.428355 0.877554 0.170909 41 1 0 -5.269142 -0.502111 1.263008 42 1 0 -5.514962 -0.778427 -0.457163 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5590338 0.3060434 0.2454826 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1428.0041536225 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.68007068 A.U. after 12 cycles Convg = 0.5929D-08 -V/T = 2.0050 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000212707 -0.003554767 -0.000239570 2 6 0.000128212 0.000125182 0.000076916 3 7 -0.000120549 -0.000069305 -0.000086620 4 6 0.000187424 -0.000201398 0.000030958 5 6 -0.000332195 -0.001063688 0.000030889 6 6 -0.002593301 0.005326760 0.000793000 7 6 0.004836443 0.000758178 -0.001025441 8 14 -0.000328100 -0.000346860 -0.000069847 9 6 0.000144634 0.000294466 0.000137157 10 6 -0.000222136 0.000133156 0.000066843 11 6 -0.000085418 0.000025053 0.000002731 12 14 -0.002511545 -0.003233056 0.000505823 13 6 0.000497697 0.000095484 -0.000044442 14 6 -0.000840918 0.000368158 -0.000293510 15 6 0.000427455 0.001774650 -0.000665914 16 6 0.000085113 0.000064507 0.000044961 17 1 0.000192467 -0.000085177 0.000291355 18 1 0.000004691 -0.000035961 0.000003036 19 1 0.000006367 0.000061762 0.000011127 20 1 0.000504105 -0.000222398 -0.000331093 21 1 0.000096888 -0.000521433 0.000267640 22 1 0.000020185 0.000014807 0.000086508 23 1 -0.000035828 -0.000042987 -0.000085124 24 1 -0.000077087 0.000056994 -0.000140538 25 1 0.000043303 -0.000045062 -0.000081190 26 1 0.000018159 0.000060488 -0.000022997 27 1 0.000021966 -0.000118194 -0.000003388 28 1 0.000040467 -0.000006680 -0.000087707 29 1 0.000027134 -0.000095171 -0.000003186 30 1 0.000111485 -0.000041286 -0.000095958 31 1 0.000060408 0.000046643 0.000031892 32 1 -0.000020977 0.000067400 -0.000121777 33 1 -0.000005956 0.000004211 0.000108825 34 1 0.000089811 0.000112748 -0.000059038 35 1 -0.000172306 -0.000158476 0.000153006 36 1 0.000040039 0.000020202 0.000104786 37 1 -0.000075021 0.000385514 0.000298049 38 1 0.000764117 -0.000133461 0.000672314 39 1 -0.000704732 0.000178841 -0.000249987 40 1 -0.000052727 0.000018981 0.000025161 41 1 -0.000005875 -0.000009139 0.000007797 42 1 0.000048809 -0.000009687 -0.000043446 ------------------------------------------------------------------- Cartesian Forces: Max 0.005326760 RMS 0.000892523 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000230( 1) 3 N 2 0.000112( 2) 1 -0.001098( 42) 4 C 3 0.000437( 3) 2 0.000152( 43) 1 -0.006457( 82) 0 5 C 4 0.000309( 4) 3 0.000233( 44) 2 -0.002799( 83) 0 6 C 1 -0.000503( 5) 2 -0.002597( 45) 3 -0.006449( 84) 0 7 C 6 0.000604( 6) 1 0.003186( 46) 2 -0.003138( 85) 0 8 Si 7 -0.000101( 7) 6 0.002547( 47) 1 0.000667( 86) 0 9 C 8 0.000196( 8) 7 0.000786( 48) 6 -0.000103( 87) 0 10 C 8 0.000099( 9) 7 -0.000233( 49) 6 0.000272( 88) 0 11 C 8 0.000092( 10) 7 -0.000263( 50) 6 0.000927( 89) 0 12 Si 7 -0.000877( 11) 6 -0.002291( 51) 1 0.005203( 90) 0 13 C 12 0.000037( 12) 7 0.000152( 52) 6 0.001514( 91) 0 14 C 12 0.000188( 13) 7 -0.002026( 53) 6 0.001530( 92) 0 15 C 12 0.000050( 14) 7 -0.004403( 54) 6 -0.003088( 93) 0 16 C 3 0.000033( 15) 2 0.000144( 55) 1 0.000006( 94) 0 17 H 1 -0.000310( 16) 2 -0.000325( 56) 3 -0.000150( 95) 0 18 H 2 -0.000002( 17) 1 0.000010( 57) 6 0.000062( 96) 0 19 H 4 0.000012( 18) 3 -0.000011( 58) 2 -0.000111( 97) 0 20 H 5 0.000596( 19) 4 0.000153( 59) 3 0.000404( 98) 0 21 H 7 -0.000146( 20) 6 -0.000526( 60) 1 -0.001014( 99) 0 22 H 9 -0.000014( 21) 8 0.000140( 61) 7 -0.000111( 100) 0 23 H 9 -0.000090( 22) 8 -0.000082( 62) 7 -0.000050( 101) 0 24 H 9 0.000049( 23) 8 -0.000099( 63) 7 -0.000297( 102) 0 25 H 10 -0.000018( 24) 8 0.000115( 64) 7 0.000163( 103) 0 26 H 10 -0.000029( 25) 8 0.000075( 65) 7 0.000093( 104) 0 27 H 10 0.000076( 26) 8 -0.000126( 66) 7 0.000132( 105) 0 28 H 11 0.000029( 27) 8 0.000075( 67) 7 -0.000165( 106) 0 29 H 11 0.000073( 28) 8 -0.000020( 68) 7 -0.000126( 107) 0 30 H 11 -0.000029( 29) 8 0.000275( 69) 7 0.000129( 108) 0 31 H 13 -0.000038( 30) 12 -0.000034( 70) 7 -0.000140( 109) 0 32 H 13 0.000074( 31) 12 0.000223( 71) 7 -0.000096( 110) 0 33 H 13 -0.000031( 32) 12 -0.000213( 72) 7 0.000027( 111) 0 34 H 14 -0.000037( 33) 12 -0.000310( 73) 7 -0.000020( 112) 0 35 H 14 0.000100( 34) 12 0.000495( 74) 7 -0.000193( 113) 0 36 H 14 0.000100( 35) 12 -0.000106( 75) 7 -0.000030( 114) 0 37 H 15 0.000160( 36) 12 -0.000228( 76) 7 -0.000859( 115) 0 38 H 15 0.000273( 37) 12 0.001868( 77) 7 0.000733( 116) 0 39 H 15 -0.000270( 38) 12 -0.001478( 78) 7 0.000104( 117) 0 40 H 16 0.000038( 39) 3 0.000032( 79) 2 0.000089( 118) 0 41 H 16 0.000000( 40) 3 0.000017( 80) 2 -0.000020( 119) 0 42 H 16 -0.000041( 41) 3 -0.000069( 81) 2 0.000077( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.006457450 RMS 0.001322555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 6 out of a maximum of 130 on scan point 12 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 3 4 6 5 Trust test=-3.50D+00 RLast= 3.02D-01 DXMaxT set to 2.00D-01 Eigenvalues --- 0.00180 0.00327 0.00443 0.00665 0.00756 Eigenvalues --- 0.00898 0.01422 0.02380 0.03597 0.04103 Eigenvalues --- 0.05187 0.06750 0.07676 0.07748 0.07861 Eigenvalues --- 0.08006 0.08069 0.08211 0.08276 0.08521 Eigenvalues --- 0.08808 0.08956 0.09210 0.09374 0.09682 Eigenvalues --- 0.10126 0.10719 0.13077 0.13172 0.16092 Eigenvalues --- 0.16938 0.17732 0.17824 0.18321 0.18686 Eigenvalues --- 0.18749 0.19385 0.19640 0.19915 0.20096 Eigenvalues --- 0.20561 0.21083 0.21410 0.21812 0.22315 Eigenvalues --- 0.23121 0.24357 0.26454 0.28207 0.28444 Eigenvalues --- 0.29909 0.30128 0.30268 0.30691 0.31164 Eigenvalues --- 0.31474 0.31659 0.31742 0.32328 0.32538 Eigenvalues --- 0.32752 0.33114 0.33249 0.33673 0.33815 Eigenvalues --- 0.33959 0.34078 0.34224 0.34834 0.35099 Eigenvalues --- 0.35139 0.36092 0.36130 0.36404 0.37622 Eigenvalues --- 0.38107 0.38336 0.38368 0.38407 0.38417 Eigenvalues --- 0.38456 0.38503 0.38528 0.38585 0.38613 Eigenvalues --- 0.38671 0.38759 0.38987 0.39199 0.39289 Eigenvalues --- 0.39475 0.39555 0.39880 0.40278 0.40638 Eigenvalues --- 0.40814 0.41167 0.41249 0.41316 0.41614 Eigenvalues --- 0.42696 0.43794 0.44884 0.46666 0.47272 Eigenvalues --- 0.49211 0.50047 0.51844 0.54333 0.56260 Eigenvalues --- 0.58872 0.61755 0.67858 0.76370 0.83888 Eigenvalues --- 0.98720 2.12171 3.47288 24.156281000.00000 RFO step: Lambda=-1.84980828D-05. Quartic linear search produced a step of -0.84546. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57009 -0.00023 0.00100 0.00029 0.00129 2.57138 r2 2.54801 0.00011 -0.00090 -0.00040 -0.00130 2.54671 r3 2.54208 0.00044 0.00101 0.00036 0.00137 2.54345 r4 2.57547 0.00031 -0.00078 -0.00031 -0.00108 2.57438 r5 2.65882 -0.00050 -0.00126 -0.00040 -0.00166 2.65717 r6 2.81038 0.00060 0.00216 -0.00004 0.00212 2.81250 r7 3.68659 -0.00010 -0.00224 -0.00055 -0.00279 3.68380 r8 3.56231 0.00020 0.00039 -0.00005 0.00034 3.56265 r9 3.54946 0.00010 0.00001 0.00014 0.00015 3.54961 r10 3.55501 0.00009 0.00028 0.00001 0.00029 3.55530 r11 3.66932 -0.00088 -0.00009 -0.00022 -0.00031 3.66901 r12 3.54911 0.00004 0.00056 0.00012 0.00067 3.54979 r13 3.55951 0.00019 -0.00044 -0.00014 -0.00058 3.55893 r14 3.56038 0.00005 0.00069 0.00025 0.00094 3.56132 r15 2.82383 0.00003 0.00010 0.00006 0.00015 2.82398 r16 2.02068 -0.00031 -0.00028 -0.00013 -0.00042 2.02027 r17 2.02086 0.00000 -0.00013 -0.00005 -0.00017 2.02068 r18 2.01995 0.00001 0.00016 0.00002 0.00018 2.02013 r19 2.01524 0.00060 0.00098 0.00012 0.00110 2.01635 r20 2.06411 -0.00015 0.00001 -0.00012 -0.00011 2.06400 r21 2.05651 -0.00001 -0.00008 0.00004 -0.00003 2.05647 r22 2.05456 -0.00009 -0.00030 -0.00003 -0.00033 2.05423 r23 2.05598 0.00005 0.00018 0.00002 0.00020 2.05617 r24 2.05723 -0.00002 -0.00011 0.00002 -0.00010 2.05713 r25 2.05631 -0.00003 0.00004 -0.00002 0.00002 2.05633 r26 2.04950 0.00008 0.00021 0.00011 0.00031 2.04981 r27 2.05708 0.00003 -0.00005 -0.00005 -0.00010 2.05699 r28 2.05334 0.00007 -0.00025 0.00009 -0.00016 2.05318 r29 2.05513 -0.00003 0.00047 -0.00001 0.00046 2.05559 r30 2.05697 -0.00004 -0.00004 -0.00002 -0.00005 2.05692 r31 2.05343 0.00007 -0.00028 0.00006 -0.00022 2.05321 r32 2.05428 -0.00003 0.00022 0.00002 0.00024 2.05453 r33 2.05619 -0.00004 -0.00003 -0.00001 -0.00004 2.05615 r34 2.05605 0.00010 0.00006 -0.00005 0.00002 2.05606 r35 2.05635 0.00010 0.00015 0.00005 0.00020 2.05655 r36 2.05324 0.00016 0.00032 0.00025 0.00057 2.05380 r37 2.05250 0.00027 0.00006 -0.00017 -0.00011 2.05239 r38 2.05836 -0.00027 -0.00039 -0.00004 -0.00044 2.05792 r39 2.04021 0.00004 0.00013 0.00005 0.00019 2.04040 r40 2.03698 0.00000 0.00034 -0.00005 0.00029 2.03727 r41 2.03877 -0.00004 -0.00044 -0.00005 -0.00049 2.03828 a1 2.11825 -0.00110 0.00048 0.00022 0.00070 2.11895 a2 2.08569 0.00015 0.00029 -0.00014 0.00015 2.08584 a3 2.12324 0.00023 -0.00073 -0.00014 -0.00087 2.12237 a4 2.10836 -0.00260 -0.00083 0.00005 -0.00078 2.10758 a5 2.10924 0.00319 0.00361 0.00107 0.00468 2.11392 a6 1.92225 0.00255 0.00680 0.00287 0.00967 1.93193 a7 1.87972 0.00079 0.00608 0.00086 0.00694 1.88665 a8 1.88863 -0.00023 -0.00485 -0.00121 -0.00605 1.88258 a9 1.95580 -0.00026 -0.00270 -0.00021 -0.00291 1.95289 a10 1.97935 -0.00229 -0.00438 -0.00091 -0.00529 1.97406 a11 1.90615 0.00015 0.00214 -0.00102 0.00112 1.90727 a12 1.85153 -0.00203 -0.00101 0.00068 -0.00033 1.85119 a13 1.98626 -0.00440 -0.00794 0.00044 -0.00750 1.97876 a14 2.08868 0.00014 0.00266 0.00081 0.00347 2.09215 a15 2.07815 -0.00033 -0.00037 -0.00038 -0.00074 2.07740 a16 2.12950 0.00001 -0.00063 -0.00044 -0.00106 2.12844 a17 2.03688 -0.00001 -0.00030 -0.00008 -0.00037 2.03651 a18 2.07304 0.00015 0.00051 0.00007 0.00058 2.07363 a19 1.88264 -0.00053 -0.00413 0.00053 -0.00359 1.87905 a20 1.91191 0.00014 0.00104 -0.00043 0.00061 1.91252 a21 1.96753 -0.00008 0.00016 0.00058 0.00074 1.96827 a22 1.95522 -0.00010 -0.00169 -0.00037 -0.00206 1.95316 a23 1.90706 0.00012 0.00308 -0.00007 0.00300 1.91006 a24 1.95182 0.00008 -0.00399 0.00026 -0.00373 1.94809 a25 1.97764 -0.00013 0.00081 -0.00017 0.00064 1.97828 a26 1.90447 0.00008 0.00151 0.00049 0.00200 1.90647 a27 1.96730 -0.00002 0.00121 -0.00061 0.00060 1.96790 a28 1.96865 0.00027 -0.00224 0.00015 -0.00209 1.96655 a29 1.90318 -0.00003 0.00030 0.00049 0.00079 1.90397 a30 1.96922 0.00022 0.00282 -0.00064 0.00218 1.97139 a31 1.96283 -0.00021 -0.00273 0.00022 -0.00251 1.96032 a32 1.93073 -0.00031 -0.00003 0.00027 0.00024 1.93097 a33 1.94913 0.00049 0.00068 -0.00007 0.00061 1.94974 a34 1.95577 -0.00011 -0.00060 -0.00028 -0.00088 1.95489 a35 1.96538 -0.00023 -0.00101 -0.00056 -0.00157 1.96381 a36 1.97657 0.00187 0.01147 -0.00288 0.00858 1.98516 a37 1.89471 -0.00148 -0.00973 0.00343 -0.00631 1.88841 a38 1.90570 0.00003 0.00018 0.00033 0.00051 1.90621 a39 1.89997 0.00002 0.00067 -0.00018 0.00049 1.90045 a40 1.90273 -0.00007 -0.00101 -0.00006 -0.00107 1.90165 d1 0.00628 -0.00646 -0.00051 -0.00041 -0.00092 0.00535 d2 -0.00813 -0.00280 0.00048 0.00041 0.00090 -0.00723 d3 0.00930 -0.00645 -0.00180 -0.00095 -0.00276 0.00654 d4 3.18683 -0.00314 -0.00997 -0.00085 -0.01082 3.17601 d6 5.67222 -0.00010 0.03397 0.00620 0.04016 5.71238 d7 3.62173 0.00027 0.03371 0.00627 0.03998 3.66171 d8 1.48406 0.00093 0.03514 0.00720 0.04235 1.52641 d10 3.15518 0.00151 0.00861 -0.00267 0.00594 3.16113 d11 1.09074 0.00153 0.00748 -0.00371 0.00377 1.09452 d12 5.30627 -0.00309 -0.00466 -0.00070 -0.00536 5.30091 d13 3.12067 0.00001 -0.00532 -0.00109 -0.00641 3.11426 d14 3.14380 -0.00015 -0.00186 -0.00046 -0.00232 3.14148 d15 3.14701 0.00006 -0.00027 -0.00030 -0.00058 3.14643 d16 3.13245 -0.00011 0.00055 0.00024 0.00078 3.13323 d17 3.13474 0.00040 0.00144 0.00009 0.00153 3.13627 d18 6.18023 -0.00101 -0.00667 0.00002 -0.00665 6.17358 d19 3.29199 -0.00011 -0.03671 -0.00134 -0.03805 3.25393 d20 1.21167 -0.00005 -0.03771 -0.00156 -0.03927 1.17240 d21 5.36423 -0.00030 -0.03713 -0.00199 -0.03912 5.32511 d22 2.95131 0.00016 0.08939 -0.00930 0.08010 3.03141 d23 0.88601 0.00009 0.08933 -0.00936 0.07998 0.96599 d24 5.03755 0.00013 0.09203 -0.00952 0.08251 5.12006 d25 3.16824 -0.00017 -0.02209 0.00413 -0.01796 3.15029 d26 1.09513 -0.00013 -0.02380 0.00383 -0.01997 1.07516 d27 5.23640 0.00013 -0.02156 0.00466 -0.01689 5.21951 d28 3.33090 -0.00014 -0.04702 -0.00198 -0.04900 3.28190 d29 1.25665 -0.00010 -0.04906 -0.00187 -0.05093 1.20572 d30 5.40276 0.00003 -0.04897 -0.00142 -0.05039 5.35237 d31 3.14530 -0.00002 -0.02918 -0.00174 -0.03091 3.11439 d32 1.06238 -0.00019 -0.02975 -0.00198 -0.03173 1.03065 d33 5.23208 -0.00003 -0.02983 -0.00164 -0.03147 5.20061 d34 1.21488 -0.00086 0.01410 0.01082 0.02492 1.23980 d35 -0.94885 0.00073 0.01095 0.01262 0.02357 -0.92528 d36 3.26862 0.00010 0.00878 0.01271 0.02150 3.29012 d37 -1.31611 0.00009 -0.08155 -0.02036 -0.10191 -1.41802 d38 2.87203 -0.00002 -0.08451 -0.02118 -0.10570 2.76633 d39 0.79176 0.00008 -0.08304 -0.02075 -0.10379 0.68796 d5 8.12783 0.00067 -0.00287 0.00337 0.00050 8.12833 d9 4.18879 0.00520 0.00000 0.00000 0.00000 4.18879 Item Value Threshold Converged? Maximum Force 0.006457 0.002500 NO RMS Force 0.001239 0.001667 YES Maximum Displacement 0.105695 0.010000 NO RMS Displacement 0.025070 0.006667 NO Predicted change in Energy=-3.927840D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.360715( 1) 3 3 N 2 1.347662( 2) 1 121.407( 42) 4 4 C 3 1.345938( 3) 2 119.510( 43) 1 0.307( 82) 0 5 5 C 4 1.362305( 4) 3 121.603( 44) 2 -0.414( 83) 0 6 6 C 1 1.406112( 5) 2 120.755( 45) 3 0.375( 84) 0 7 7 C 6 1.488312( 6) 1 121.119( 46) 2 181.972( 85) 0 8 8 Si 7 1.949383( 7) 6 110.691( 47) 1 465.719( 86) 0 9 9 C 8 1.885272( 8) 7 108.097( 48) 6 327.295( 87) 0 10 10 C 8 1.878372( 9) 7 107.864( 49) 6 209.800( 88) 0 11 11 C 8 1.881383( 10) 7 111.892( 50) 6 87.457( 89) 0 12 12 Si 7 1.941557( 11) 6 113.105( 51) 1 240.000( 90) 0 13 13 C 12 1.878466( 12) 7 109.279( 52) 6 181.119( 91) 0 14 14 C 12 1.883304( 13) 7 106.065( 53) 6 62.711( 92) 0 15 15 C 12 1.884571( 14) 7 113.374( 54) 6 303.720( 93) 0 16 16 C 3 1.494387( 15) 2 119.871( 55) 1 178.434( 94) 0 17 17 H 1 1.069080( 16) 2 119.027( 56) 3 179.993( 95) 0 18 18 H 2 1.069299( 17) 1 121.950( 57) 6 180.277( 96) 0 19 19 H 4 1.069005( 18) 3 116.683( 58) 2 179.521( 97) 0 20 20 H 5 1.067004( 19) 4 118.810( 59) 3 179.695( 98) 0 21 21 H 7 1.092220( 20) 6 107.661( 60) 1 353.720( 99) 0 22 22 H 9 1.088239( 21) 8 109.580( 61) 7 186.437(100) 0 23 23 H 9 1.087050( 22) 8 112.773( 62) 7 67.173(101) 0 24 24 H 9 1.088080( 23) 8 111.908( 63) 7 305.106(102) 0 25 25 H 10 1.088588( 24) 8 109.439( 64) 7 173.687(103) 0 26 26 H 10 1.088162( 25) 8 111.618( 65) 7 55.347(104) 0 27 27 H 10 1.084715( 26) 8 113.347( 66) 7 293.358(105) 0 28 28 H 11 1.088510( 27) 8 109.233( 67) 7 180.498(106) 0 29 29 H 11 1.086496( 28) 8 112.752( 68) 7 61.602(107) 0 30 30 H 11 1.087770( 29) 8 112.675( 69) 7 299.056(108) 0 31 31 H 13 1.088475( 30) 12 109.089( 70) 7 188.039(109) 0 32 32 H 13 1.086511( 31) 12 112.952( 71) 7 69.083(110) 0 33 33 H 13 1.087209( 32) 12 112.318( 72) 7 306.668(111) 0 34 34 H 14 1.088067( 33) 12 110.636( 73) 7 178.441(112) 0 35 35 H 14 1.088022( 34) 12 111.712( 74) 7 59.052(113) 0 36 36 H 14 1.088279( 35) 12 112.007( 75) 7 297.973(114) 0 37 37 H 15 1.086826( 36) 12 112.518( 76) 7 71.035(115) 0 38 38 H 15 1.086076( 37) 12 113.741( 77) 7 -53.015(116) 0 39 39 H 15 1.089006( 38) 12 108.198( 78) 7 188.510(117) 0 40 40 H 16 1.079731( 39) 3 109.218( 79) 2 -81.246(118) 0 41 41 H 16 1.078078( 40) 3 108.888( 80) 2 158.499(119) 0 42 42 H 16 1.078613( 41) 3 108.957( 81) 2 39.417(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.360715 3 7 0 1.150213 0.000000 2.063000 4 6 0 2.326439 0.006272 1.408782 5 6 0 2.386362 0.004267 0.047797 6 6 0 1.208329 -0.007904 -0.719048 7 6 0 1.218444 0.035875 -2.206681 8 14 0 1.759397 1.798281 -2.840233 9 6 0 1.143593 3.080022 -1.602422 10 6 0 0.918760 2.099590 -4.492754 11 6 0 3.628456 1.943531 -2.998727 12 14 0 2.078925 -1.508867 -3.008547 13 6 0 2.062083 -1.327270 -4.878139 14 6 0 1.048832 -3.001415 -2.500569 15 6 0 3.847851 -1.771827 -2.414103 16 6 0 1.110414 0.035410 3.556437 17 1 0 -0.934799 -0.000106 -0.518733 18 1 0 -0.907305 0.001544 1.926573 19 1 0 3.210201 0.013975 2.010178 20 1 0 3.342945 0.014448 -0.424795 21 1 0 0.183781 -0.042978 -2.547558 22 1 0 1.332176 4.079854 -1.988477 23 1 0 1.642778 3.008751 -0.639399 24 1 0 0.071803 2.998895 -1.433294 25 1 0 1.113126 3.120331 -4.817304 26 1 0 -0.161167 1.987875 -4.419445 27 1 0 1.268262 1.439674 -5.279498 28 1 0 3.882244 2.943570 -3.345671 29 1 0 4.045110 1.241975 -3.716148 30 1 0 4.142159 1.799269 -2.050813 31 1 0 2.413534 -2.253573 -5.328943 32 1 0 2.712985 -0.532772 -5.232546 33 1 0 1.063597 -1.140947 -5.265867 34 1 0 1.453247 -3.912701 -2.936339 35 1 0 0.018160 -2.912698 -2.837670 36 1 0 1.035486 -3.139396 -1.421156 37 1 0 3.894181 -2.112356 -1.383043 38 1 0 4.479115 -0.894189 -2.518116 39 1 0 4.297454 -2.556430 -3.020890 40 1 0 0.960205 1.053253 3.883929 41 1 0 2.044410 -0.342950 3.939513 42 1 0 0.304138 -0.593056 3.900466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360715 0.000000 3 N 2.361982 1.347662 0.000000 4 C 2.719747 2.326944 1.345938 0.000000 5 C 2.386845 2.723692 2.364133 1.362305 0.000000 6 C 1.406112 2.405314 2.782666 2.403754 1.405689 7 C 2.520979 3.769908 4.270377 3.781548 2.539233 8 Si 3.794235 4.896658 5.258005 4.646178 3.457209 9 C 3.655420 4.424310 4.787682 4.462557 3.705128 10 C 5.043534 6.286136 6.887652 6.418074 5.211606 11 C 5.092679 5.995644 5.961551 4.987421 3.819013 12 Si 3.956004 5.068438 5.372129 4.676506 3.424227 13 C 5.459860 6.703517 7.125487 6.432231 5.113022 14 C 4.044921 5.001806 5.463052 5.095242 4.161404 15 C 4.875779 5.674027 5.519155 4.482275 3.369186 16 C 3.725925 2.460786 1.494387 2.468195 3.733573 17 H 1.069080 2.099089 3.318526 3.788275 3.369137 18 H 2.129528 1.069299 2.062037 3.274940 3.791841 19 H 3.787665 3.275269 2.060713 1.069005 2.128319 20 H 3.369857 3.789926 3.316234 2.096511 1.067004 21 H 2.554540 3.912829 4.710954 4.499560 3.404331 22 H 4.730110 5.443986 5.752632 5.396665 4.676337 23 H 3.487138 3.968849 4.074084 3.698286 3.170502 24 H 3.324584 4.099392 4.730793 4.702826 4.064309 25 H 5.846532 7.010239 7.554894 7.066375 5.916097 26 H 4.848620 6.114563 6.906045 6.639516 5.511884 27 H 5.617317 6.911844 7.483239 6.921523 5.629442 28 H 5.910155 6.773957 6.736640 5.801127 4.732102 29 H 5.631623 6.609082 6.581906 5.544881 4.295422 30 H 4.959907 5.659803 5.395606 4.298892 3.272463 31 H 6.269080 7.460246 7.830414 7.107139 5.831630 32 H 5.918080 7.149492 7.480046 6.674371 5.317624 33 H 5.492026 6.807686 7.417651 6.889255 5.594306 34 H 5.103258 5.990479 6.355663 5.916156 5.011828 35 H 4.066510 5.109851 5.812221 5.646317 4.737403 36 H 3.598294 4.320514 4.691301 4.423837 3.723614 37 H 4.641067 5.211037 4.885348 3.839361 2.966633 38 H 5.215645 5.992277 5.733044 4.567864 3.430853 39 H 5.842022 6.648452 6.502800 5.484008 4.430156 40 H 4.137178 2.897920 2.112162 3.014816 4.224950 41 H 4.451628 3.308689 2.106776 2.570233 3.922110 42 H 3.957000 2.625747 2.108042 3.264565 4.419899 6 7 8 9 10 6 C 0.000000 7 C 1.488312 0.000000 8 Si 2.839966 1.949383 0.000000 9 C 3.212449 3.104443 1.885272 0.000000 10 C 4.332002 3.094327 1.878372 3.060362 0.000000 11 C 3.855134 3.174059 1.881383 3.068522 3.098213 12 Si 2.872740 1.941557 3.326809 4.889779 4.070604 13 C 4.446084 3.115538 3.743495 5.567600 3.633053 14 C 3.487172 3.056185 4.863883 6.148132 5.477770 15 C 3.598849 3.197591 4.157993 5.613580 5.280931 16 C 4.276825 5.764130 6.666804 5.990375 8.311862 17 H 2.152483 2.736223 3.985254 3.870566 4.861815 18 H 3.387523 4.647987 5.749958 5.112438 6.996005 19 H 3.384767 4.663633 5.367967 5.169371 7.203376 20 H 2.154917 2.772919 3.394705 3.952429 5.174241 21 H 2.096278 1.092220 2.440995 3.401125 2.985729 22 H 4.282120 4.051458 2.472565 1.088239 3.219280 23 H 3.048819 3.387392 2.514459 1.087050 4.024813 24 H 3.292822 3.269924 2.503782 1.088080 3.299452 25 H 5.156610 4.042316 2.464608 3.215280 1.088588 26 H 4.421719 3.257293 2.493676 3.291019 1.088162 27 H 4.785058 3.378660 2.513926 4.028297 1.084715 28 H 4.770762 4.104609 2.464474 3.249269 3.287908 29 H 4.311860 3.423918 2.510217 4.032997 3.333569 30 H 3.694161 3.417888 2.510127 3.291319 4.055067 31 H 5.267512 4.051954 4.799905 6.629249 4.677989 32 H 4.786559 3.422407 3.473658 5.356592 3.270453 33 H 4.688102 3.281388 3.873874 5.589616 3.334630 34 H 4.497089 4.022286 5.719990 7.125546 6.233437 35 H 3.787200 3.245444 5.022473 6.221344 5.354756 36 H 3.213887 3.276105 5.188302 6.222998 6.074151 37 H 3.476120 3.528858 4.687621 5.880021 6.021952 38 H 3.836690 3.404995 3.840576 5.268640 5.053517 39 H 4.619108 4.106492 5.043598 6.612752 5.938053 40 H 4.730224 6.180395 6.812351 5.851621 8.441881 41 H 4.744837 6.213005 7.115551 6.575808 8.850775 42 H 4.743403 6.207153 7.298856 6.669180 8.835963 11 12 13 14 15 11 C 0.000000 12 Si 3.784204 0.000000 13 C 4.084588 1.878466 0.000000 14 C 5.599564 1.883304 3.079331 0.000000 15 C 3.767467 1.884571 3.075398 3.058410 0.000000 16 C 7.276788 6.813356 8.596781 6.775945 6.812270 17 H 5.545394 4.190234 5.454089 4.107350 5.441062 18 H 6.971588 5.962745 7.542355 5.695948 6.678161 19 H 5.383982 5.365299 7.110979 5.840457 4.813518 20 H 3.229242 3.254844 4.824219 4.320558 2.720856 21 H 4.001945 2.439860 3.257151 3.082673 4.053658 22 H 3.295055 5.729920 6.174131 7.105413 6.383725 23 H 3.262521 5.119762 6.078142 6.319717 5.555704 24 H 4.026681 5.179757 5.877404 6.172308 6.162817 25 H 3.319483 5.062988 4.548118 6.545776 6.098140 26 H 4.047425 4.385870 4.017888 5.480803 5.850554 27 H 3.320588 3.808975 2.906410 5.243460 5.017819 28 H 1.088510 4.815580 4.888918 6.639674 4.806659 29 H 1.086496 3.454521 3.447266 5.334949 3.288956 30 H 1.087770 4.014717 4.700610 5.728657 3.601572 31 H 4.951931 2.459835 1.088475 3.228216 3.284148 32 H 3.458339 2.510173 1.086511 4.040706 3.281280 33 H 4.607866 2.502349 1.087209 3.332931 4.035175 34 H 6.247470 2.484976 3.290246 1.088067 3.254259 35 H 6.053358 2.499339 3.294650 1.088022 4.018399 36 H 5.920167 2.503437 4.035893 1.088279 3.281095 37 H 4.373930 2.510302 4.023511 3.183599 1.086826 38 H 3.001211 2.525721 3.405776 4.025861 1.086076 39 H 4.549473 2.453448 3.155486 3.319983 1.089006 40 H 7.435262 7.437891 9.146303 7.563730 7.482298 41 H 7.475051 7.045289 8.872440 7.037988 6.757406 42 H 8.067480 7.191873 8.982947 6.879536 7.336293 16 17 18 19 20 16 C 0.000000 17 H 4.559733 0.000000 18 H 2.593992 2.445462 0.000000 19 H 2.607773 4.855575 4.118374 0.000000 20 H 4.564520 4.278799 4.857338 2.438589 0.000000 21 H 6.174428 2.317151 4.605465 5.471328 3.806539 22 H 6.866788 4.893403 6.080749 6.003965 4.797480 23 H 5.170030 3.963797 4.704300 4.294853 3.449996 24 H 5.895623 3.292974 4.607763 5.533244 4.541405 25 H 8.923917 5.692876 7.699927 7.788562 5.823464 26 H 8.309256 4.445912 6.691352 7.523461 5.668372 27 H 8.948219 5.439791 7.663471 7.677443 5.468429 28 H 7.986208 6.313533 7.706612 6.141603 4.171583 29 H 7.934654 6.046960 7.609560 5.915731 3.582298 30 H 6.613919 5.600046 6.674467 4.532931 2.543277 31 H 9.267553 6.279137 8.291926 7.722639 5.482553 32 H 8.951943 5.984154 8.040211 7.280330 4.879628 33 H 8.900509 5.275451 7.544597 7.673499 5.474152 34 H 7.606659 5.182276 6.673937 6.555434 5.030041 35 H 7.125234 3.843018 5.661034 6.500475 5.044238 36 H 5.904357 3.814646 4.984699 5.142683 4.032844 37 H 6.063062 5.341131 6.202935 4.062396 2.396955 38 H 7.008031 5.840153 7.040677 4.789609 2.549215 39 H 7.754746 6.338142 7.623001 5.753325 3.776270 40 H 1.079731 4.907549 2.902573 3.107012 5.032064 41 H 1.078078 5.373005 3.589321 2.282279 4.567397 42 H 1.078613 4.627729 2.391107 3.519500 5.320836 21 22 23 24 25 21 H 0.000000 22 H 4.316146 0.000000 23 H 3.883657 1.750356 0.000000 24 H 3.241468 1.750782 1.760207 0.000000 25 H 4.002743 2.995151 4.212822 3.542687 0.000000 26 H 2.783399 3.537803 4.311050 3.161256 1.750592 27 H 3.292089 4.219651 4.912513 4.319256 1.749943 28 H 4.820278 3.104185 3.513312 4.263767 3.140854 29 H 4.233978 4.289338 4.284750 4.907684 3.652027 30 H 4.394244 3.619525 3.114778 4.288149 4.309724 31 H 4.194595 7.241570 7.090693 6.946092 5.552628 32 H 3.721012 5.805767 5.897858 5.820896 4.009631 33 H 3.060852 6.170104 6.241767 5.728051 4.285109 34 H 4.091144 8.049474 7.295091 7.206781 7.288159 35 H 2.889098 7.165441 6.521912 6.076354 6.443240 36 H 3.403232 7.247581 6.227331 6.213488 7.122081 37 H 4.405167 6.728587 5.643364 6.382631 6.849046 38 H 4.378964 5.909725 5.177580 5.979744 5.721235 39 H 4.843944 7.341595 6.609845 7.158088 6.752234 40 H 6.570281 6.616935 4.974975 5.731286 8.944700 41 H 6.755296 7.430312 5.688730 6.627681 9.462741 42 H 6.472564 7.587660 5.947718 6.434678 9.510164 26 27 28 29 30 26 H 0.000000 27 H 1.755985 0.000000 28 H 4.291330 3.582498 0.000000 29 H 4.329407 3.192810 1.749058 0.000000 30 H 4.915750 4.337395 1.747466 1.758788 0.000000 31 H 5.044418 3.867061 5.753326 4.181148 5.491794 32 H 3.908394 2.445398 4.124611 2.687703 4.195757 33 H 3.464968 2.588760 5.321203 4.119390 5.334696 34 H 6.294659 5.845728 7.285330 5.822074 6.375029 35 H 5.152648 5.144747 7.034563 5.852295 6.311033 36 H 6.058929 5.992401 6.986434 5.789753 5.868414 37 H 6.517475 5.890223 5.423507 4.088727 3.975954 38 H 5.783906 4.835465 3.971082 2.487336 2.754383 39 H 6.518126 5.499651 5.525204 3.869747 4.465118 40 H 8.430719 9.176743 8.023635 8.204476 6.775141 41 H 8.953742 9.421800 8.200778 8.069941 6.698780 42 H 8.723453 9.451628 8.821398 8.681879 7.474713 31 32 33 34 35 31 H 0.000000 32 H 1.749319 0.000000 33 H 1.750499 1.758258 0.000000 34 H 3.065846 4.275912 3.641586 0.000000 35 H 3.518339 4.319903 3.182480 1.751918 0.000000 36 H 4.237275 4.912758 4.333173 1.751658 1.758652 37 H 4.216916 4.325388 4.902261 3.407658 4.216637 38 H 3.743700 3.258522 4.390534 4.294439 4.906793 39 H 2.994659 3.390745 4.183461 3.152163 4.298006 40 H 9.895669 9.417953 9.409781 8.451027 7.861050 41 H 9.470534 9.198353 9.291815 7.769810 7.525922 42 H 9.611912 9.445533 9.214045 7.686508 7.131970 36 37 38 39 40 36 H 0.000000 37 H 3.037829 0.000000 38 H 4.254745 1.764785 0.000000 39 H 3.679597 1.744240 1.746089 0.000000 40 H 6.762240 6.809574 7.560519 8.476059 0.000000 41 H 6.129829 5.906104 6.923340 7.643489 1.768608 42 H 5.944609 6.565985 7.662853 8.228401 1.772295 41 42 41 H 0.000000 42 H 1.758586 0.000000 Interatomic angles: C1-C2-N3=121.407 C2-N3-C4=119.5099 N3-C4-C5=121.603 C2-C1-C6=120.7553 C1-C6-C7=121.1188 C6-C7-Si8=110.6913 C7-Si8-C9=108.0973 C7-Si8-C10=107.8639 C9-Si8-C10=108.8072 C7-Si8-C11=111.8921 C9-Si8-C11=109.1064 C10-Si8-C11=110.9838 C6-C7-Si12=113.1053 Si8-C7-Si12=117.5225 C7-Si12-C13=109.2786 C7-Si12-C14=106.0655 C13-Si12-C14=109.8868 C7-Si12-C15=113.3745 C13-Si12-C15=109.6237 C14-Si12-C15=108.5261 C2-N3-C16=119.8712 C4-N3-C16=120.5921 C2-C1-H17=119.0265 C6-C1-H17=120.2171 C1-C2-H18=121.9505 N3-C2-H18=116.6425 N3-C4-H19=116.6832 C5-C4-H19=121.7138 C4-C5-H20=118.81 C6-C7-H21=107.6615 Si8-C7-H21=103.1037 Si12-C7-H21=103.5033 Si8-C9-H22=109.5795 Si8-C9-H23=112.7733 H22-C9-H23=107.1537 Si8-C9-H24=111.9077 H22-C9-H24=107.1181 H23-C9-H24=108.0438 Si8-C10-H25=109.4386 Si8-C10-H26=111.6176 H25-C10-H26=107.0705 Si8-C10-H27=113.3473 H25-C10-H27=107.2589 H26-C10-H27=107.8287 Si8-C11-H28=109.2326 Si8-C11-H29=112.7523 H28-C11-H29=107.0588 Si8-C11-H30=112.6753 H28-C11-H30=106.8274 H29-C11-H30=107.9793 Si12-C13-H31=109.0892 Si12-C13-H32=112.9524 H31-C13-H32=107.0834 Si12-C13-H33=112.3178 H31-C13-H33=107.1382 H32-C13-H33=107.9714 Si12-C14-H34=110.6362 Si12-C14-H35=111.7119 H34-C14-H35=107.2353 Si12-C14-H36=112.0069 H34-C14-H36=107.1939 H35-C14-H36=107.8199 Si12-C15-H37=112.518 Si12-C15-H38=113.7411 H37-C15-H38=108.6187 Si12-C15-H39=108.1978 H37-C15-H39=106.5745 H38-C15-H39=106.7906 N3-C16-H40=109.2177 N3-C16-H41=108.8879 H40-C16-H41=110.0958 N3-C16-H42=108.9567 H40-C16-H42=110.3975 H41-C16-H42=109.2557 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.743444 0.053073 -1.410820 2 6 0 -3.084355 0.027689 -1.180906 3 7 0 -3.580891 -0.108397 0.064535 4 6 0 -2.736248 -0.215722 1.106940 5 6 0 -1.384885 -0.198733 0.935466 6 6 0 -0.829454 -0.070568 -0.349459 7 6 0 0.638238 -0.000377 -0.586156 8 14 0 1.354157 1.705597 0.028015 9 6 0 0.029412 3.022518 -0.226979 10 6 0 2.839663 2.125837 -1.042010 11 6 0 1.828039 1.653101 1.847983 12 14 0 1.575031 -1.613038 -0.046355 13 6 0 3.414511 -1.395835 -0.359040 14 6 0 0.899651 -2.996105 -1.131631 15 6 0 1.289997 -2.074673 1.758432 16 6 0 -5.059365 -0.096801 0.281729 17 1 0 -1.391169 0.162596 -2.414234 18 1 0 -3.796212 0.115678 -1.973950 19 1 0 -3.178660 -0.313778 2.075149 20 1 0 -0.756561 -0.282076 1.793814 21 1 0 0.798286 0.038225 -1.665896 22 1 0 0.441697 4.003481 0.001051 23 1 0 -0.834722 2.880328 0.417018 24 1 0 -0.319432 3.053313 -1.257163 25 1 0 3.192316 3.125821 -0.795653 26 1 0 2.583866 2.128884 -2.099676 27 1 0 3.674506 1.447128 -0.904187 28 1 0 2.212865 2.626569 2.146521 29 1 0 2.605993 0.924524 2.058784 30 1 0 0.981276 1.437081 2.495726 31 1 0 3.918691 -2.345833 -0.191457 32 1 0 3.874241 -0.669015 0.304953 33 1 0 3.626822 -1.096619 -1.382474 34 1 0 1.398017 -3.937119 -0.907993 35 1 0 1.056621 -2.791421 -2.188635 36 1 0 -0.166292 -3.151980 -0.977298 37 1 0 0.281890 -2.437378 1.941072 38 1 0 1.499622 -1.267776 2.454519 39 1 0 1.964545 -2.891393 2.011191 40 1 0 -5.407838 0.924980 0.300389 41 1 0 -5.278015 -0.579938 1.220358 42 1 0 -5.535315 -0.641763 -0.518205 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5599414 0.3057598 0.2455574 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1428.2116820940 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.68023717 A.U. after 12 cycles Convg = 0.4626D-08 -V/T = 2.0050 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000073045 -0.002908731 -0.000133576 2 6 0.000027489 -0.000002179 0.000003054 3 7 -0.000110335 0.000020188 -0.000009613 4 6 0.000017240 -0.000044884 0.000025245 5 6 -0.000006196 0.000090652 -0.000019149 6 6 -0.001362909 0.003559216 0.000213002 7 6 0.003097095 0.000272920 -0.000018085 8 14 -0.000053418 -0.000008499 -0.000042172 9 6 -0.000032724 -0.000001721 -0.000026979 10 6 0.000033806 0.000031965 0.000001383 11 6 0.000006397 -0.000004428 -0.000062730 12 14 -0.001843455 -0.001358631 0.000038298 13 6 0.000012577 0.000051006 0.000000992 14 6 -0.000098647 0.000041272 -0.000020801 15 6 0.000088518 0.000282920 -0.000082650 16 6 0.000082010 -0.000016659 0.000007528 17 1 0.000082421 -0.000041353 0.000097654 18 1 0.000008255 0.000014207 -0.000013657 19 1 0.000006959 -0.000009812 0.000011151 20 1 0.000011355 -0.000004257 0.000012740 21 1 0.000015048 -0.000035039 -0.000002059 22 1 0.000008198 0.000000193 -0.000008262 23 1 0.000035594 0.000030970 -0.000004289 24 1 0.000001579 0.000003129 0.000009218 25 1 -0.000005628 0.000004921 -0.000005770 26 1 -0.000001350 0.000002254 0.000010876 27 1 0.000001600 0.000000585 0.000003304 28 1 0.000002253 0.000002231 0.000009463 29 1 0.000014065 0.000025806 -0.000021475 30 1 0.000010723 -0.000005126 -0.000030277 31 1 -0.000011840 -0.000005396 0.000024880 32 1 0.000022724 -0.000000141 -0.000030767 33 1 0.000009205 0.000020181 0.000017594 34 1 0.000033157 0.000017741 0.000004482 35 1 -0.000020843 -0.000037133 0.000006897 36 1 -0.000017695 0.000037732 0.000024583 37 1 -0.000005644 0.000027619 -0.000029071 38 1 0.000130228 -0.000060058 0.000083750 39 1 -0.000110497 0.000000351 -0.000044852 40 1 -0.000026229 -0.000012287 0.000000743 41 1 0.000016976 0.000017505 -0.000004109 42 1 0.000004983 0.000000771 0.000003503 ------------------------------------------------------------------- Cartesian Forces: Max 0.003559216 RMS 0.000550618 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000017( 1) 3 N 2 0.000012( 2) 1 -0.000007( 42) 4 C 3 0.000011( 3) 2 0.000160( 43) 1 0.000259( 82) 0 5 C 4 0.000007( 4) 3 0.000047( 44) 2 0.000190( 83) 0 6 C 1 -0.000062( 5) 2 -0.000168( 45) 3 0.000315( 84) 0 7 C 6 0.000184( 6) 1 0.000483( 46) 2 0.000109( 85) 0 8 Si 7 0.000135( 7) 6 0.000639( 47) 1 0.000035( 86) 0 9 C 8 -0.000002( 8) 7 0.000226( 48) 6 0.000028( 87) 0 10 C 8 -0.000015( 9) 7 0.000143( 49) 6 0.000009( 88) 0 11 C 8 0.000043( 10) 7 0.000219( 50) 6 0.000355( 89) 0 12 Si 7 -0.000019( 11) 6 -0.000116( 51) 1 0.006906( 90) 0 13 C 12 -0.000007( 12) 7 -0.000105( 52) 6 0.000177( 91) 0 14 C 12 0.000014( 13) 7 -0.000320( 53) 6 0.000110( 92) 0 15 C 12 0.000038( 14) 7 -0.000131( 54) 6 -0.000529( 93) 0 16 C 3 0.000005( 15) 2 0.000230( 55) 1 0.000072( 94) 0 17 H 1 -0.000119( 16) 2 -0.000092( 56) 3 -0.000073( 95) 0 18 H 2 -0.000014( 17) 1 -0.000015( 57) 6 -0.000024( 96) 0 19 H 4 0.000012( 18) 3 -0.000011( 58) 2 0.000018( 97) 0 20 H 5 0.000004( 19) 4 -0.000033( 59) 3 0.000008( 98) 0 21 H 7 -0.000011( 20) 6 0.000010( 60) 1 -0.000071( 99) 0 22 H 9 0.000005( 21) 8 -0.000021( 61) 7 -0.000007( 100) 0 23 H 9 0.000011( 22) 8 0.000006( 62) 7 0.000087( 101) 0 24 H 9 0.000000( 23) 8 0.000017( 63) 7 0.000010( 102) 0 25 H 10 0.000005( 24) 8 0.000014( 64) 7 -0.000007( 103) 0 26 H 10 0.000002( 25) 8 -0.000021( 65) 7 0.000009( 104) 0 27 H 10 -0.000002( 26) 8 -0.000006( 66) 7 -0.000001( 105) 0 28 H 11 0.000000( 27) 8 0.000004( 67) 7 0.000019( 106) 0 29 H 11 0.000003( 28) 8 0.000037( 68) 7 0.000060( 107) 0 30 H 11 -0.000021( 29) 8 0.000046( 69) 7 0.000021( 108) 0 31 H 13 -0.000010( 30) 12 -0.000048( 70) 7 0.000024( 109) 0 32 H 13 0.000024( 31) 12 0.000047( 71) 7 0.000037( 110) 0 33 H 13 -0.000011( 32) 12 -0.000025( 72) 7 0.000043( 111) 0 34 H 14 -0.000004( 33) 12 -0.000065( 73) 7 0.000040( 112) 0 35 H 14 0.000015( 34) 12 0.000083( 74) 7 0.000012( 113) 0 36 H 14 0.000020( 35) 12 -0.000047( 75) 7 0.000072( 114) 0 37 H 15 -0.000036( 36) 12 -0.000010( 76) 7 -0.000032( 115) 0 38 H 15 0.000019( 37) 12 0.000335( 77) 7 0.000046( 116) 0 39 H 15 -0.000021( 38) 12 -0.000241( 78) 7 -0.000012( 117) 0 40 H 16 -0.000008( 39) 3 0.000008( 79) 2 0.000053( 118) 0 41 H 16 0.000007( 40) 3 -0.000014( 80) 2 0.000044( 119) 0 42 H 16 -0.000003( 41) 3 0.000009( 81) 2 0.000005( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.006905713 RMS 0.000643556 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 7 out of a maximum of 130 on scan point 12 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 3 4 6 5 7 Trust test= 3.75D+00 RLast= 5.49D-02 DXMaxT set to 2.00D-01 Eigenvalues --- 0.00138 0.00303 0.00471 0.00658 0.00756 Eigenvalues --- 0.00891 0.01436 0.02301 0.03598 0.04103 Eigenvalues --- 0.05197 0.06767 0.07673 0.07748 0.07861 Eigenvalues --- 0.08008 0.08073 0.08209 0.08272 0.08535 Eigenvalues --- 0.08903 0.08966 0.09205 0.09374 0.09688 Eigenvalues --- 0.10225 0.10715 0.13065 0.13183 0.16090 Eigenvalues --- 0.16940 0.17741 0.17830 0.18322 0.18687 Eigenvalues --- 0.18752 0.19385 0.19637 0.19914 0.20097 Eigenvalues --- 0.20560 0.21095 0.21417 0.21812 0.22326 Eigenvalues --- 0.23120 0.24357 0.26433 0.28202 0.28445 Eigenvalues --- 0.29909 0.30127 0.30269 0.30691 0.31166 Eigenvalues --- 0.31475 0.31664 0.31743 0.32326 0.32551 Eigenvalues --- 0.32762 0.33114 0.33256 0.33674 0.33817 Eigenvalues --- 0.33977 0.34077 0.34222 0.34838 0.35099 Eigenvalues --- 0.35139 0.36094 0.36131 0.36404 0.37621 Eigenvalues --- 0.38106 0.38336 0.38368 0.38407 0.38417 Eigenvalues --- 0.38456 0.38503 0.38528 0.38585 0.38614 Eigenvalues --- 0.38673 0.38759 0.38988 0.39200 0.39289 Eigenvalues --- 0.39476 0.39559 0.39884 0.40281 0.40638 Eigenvalues --- 0.40815 0.41167 0.41248 0.41316 0.41613 Eigenvalues --- 0.42707 0.43791 0.44891 0.46681 0.47272 Eigenvalues --- 0.49210 0.50042 0.51844 0.54337 0.56258 Eigenvalues --- 0.58866 0.61754 0.67868 0.76351 0.83813 Eigenvalues --- 0.98675 2.12196 3.47288 24.156271000.00000 RFO step: Lambda=-1.13506728D-05. Quartic linear search produced a step of -0.04360. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57138 0.00002 0.00000 0.00009 0.00009 2.57147 r2 2.54671 0.00001 0.00001 -0.00004 -0.00003 2.54668 r3 2.54345 0.00001 -0.00001 0.00004 0.00003 2.54348 r4 2.57438 0.00001 0.00001 -0.00002 -0.00001 2.57437 r5 2.65717 -0.00006 0.00001 -0.00014 -0.00014 2.65703 r6 2.81250 0.00018 0.00002 0.00023 0.00024 2.81275 r7 3.68380 0.00013 0.00001 0.00045 0.00045 3.68425 r8 3.56265 0.00000 0.00001 0.00000 0.00000 3.56265 r9 3.54961 -0.00001 -0.00001 0.00009 0.00008 3.54969 r10 3.55530 0.00004 0.00000 0.00007 0.00007 3.55537 r11 3.66901 -0.00002 0.00001 -0.00020 -0.00019 3.66882 r12 3.54979 -0.00001 0.00000 0.00006 0.00006 3.54985 r13 3.55893 0.00001 0.00000 0.00008 0.00009 3.55901 r14 3.56132 0.00004 -0.00001 -0.00031 -0.00032 3.56101 r15 2.82398 0.00001 0.00000 0.00001 0.00000 2.82399 r16 2.02027 -0.00012 0.00000 -0.00014 -0.00013 2.02014 r17 2.02068 -0.00001 0.00000 -0.00002 -0.00002 2.02066 r18 2.02013 0.00001 0.00000 0.00002 0.00002 2.02014 r19 2.01635 0.00000 0.00000 0.00005 0.00006 2.01640 r20 2.06400 -0.00001 0.00001 0.00000 0.00001 2.06400 r21 2.05647 0.00000 0.00000 0.00000 -0.00001 2.05647 r22 2.05423 0.00001 0.00000 0.00007 0.00007 2.05430 r23 2.05617 0.00000 0.00000 -0.00006 -0.00006 2.05611 r24 2.05713 0.00001 0.00000 -0.00004 -0.00004 2.05709 r25 2.05633 0.00000 0.00000 -0.00003 -0.00002 2.05630 r26 2.04981 0.00000 0.00000 0.00018 0.00018 2.04999 r27 2.05699 0.00000 0.00000 0.00005 0.00005 2.05704 r28 2.05318 0.00000 -0.00001 -0.00008 -0.00008 2.05310 r29 2.05559 -0.00002 0.00000 -0.00002 -0.00002 2.05557 r30 2.05692 -0.00001 0.00000 -0.00002 -0.00002 2.05690 r31 2.05321 0.00002 0.00000 0.00005 0.00005 2.05326 r32 2.05453 -0.00001 0.00000 -0.00002 -0.00002 2.05451 r33 2.05615 0.00000 0.00000 0.00002 0.00002 2.05617 r34 2.05606 0.00001 0.00000 0.00002 0.00003 2.05609 r35 2.05655 0.00002 0.00000 -0.00002 -0.00002 2.05653 r36 2.05380 -0.00004 -0.00001 -0.00006 -0.00007 2.05374 r37 2.05239 0.00002 0.00001 -0.00003 -0.00002 2.05237 r38 2.05792 -0.00002 0.00000 0.00004 0.00004 2.05796 r39 2.04040 -0.00001 0.00000 -0.00003 -0.00003 2.04036 r40 2.03727 0.00001 0.00000 0.00003 0.00004 2.03731 r41 2.03828 0.00000 0.00000 0.00000 0.00000 2.03828 a1 2.11895 -0.00001 -0.00001 0.00002 0.00001 2.11896 a2 2.08584 0.00016 0.00001 0.00005 0.00006 2.08590 a3 2.12237 0.00005 0.00000 -0.00007 -0.00007 2.12230 a4 2.10758 -0.00017 -0.00001 -0.00011 -0.00012 2.10746 a5 2.11392 0.00048 -0.00002 0.00089 0.00087 2.11479 a6 1.93193 0.00064 -0.00007 0.00123 0.00116 1.93309 a7 1.88665 0.00023 0.00001 0.00000 0.00002 1.88667 a8 1.88258 0.00014 0.00001 -0.00049 -0.00048 1.88210 a9 1.95289 0.00022 -0.00001 0.00155 0.00154 1.95442 a10 1.97406 -0.00012 0.00000 0.00012 0.00013 1.97419 a11 1.90727 -0.00011 0.00006 -0.00125 -0.00119 1.90608 a12 1.85119 -0.00032 -0.00004 0.00013 0.00009 1.85128 a13 1.97876 -0.00013 -0.00008 -0.00091 -0.00099 1.97776 a14 2.09215 0.00023 -0.00001 0.00033 0.00032 2.09246 a15 2.07740 -0.00009 0.00001 -0.00009 -0.00008 2.07733 a16 2.12844 -0.00001 0.00001 -0.00001 0.00001 2.12844 a17 2.03651 -0.00001 0.00000 -0.00002 -0.00001 2.03649 a18 2.07363 -0.00003 0.00000 -0.00001 -0.00001 2.07362 a19 1.87905 0.00001 -0.00006 -0.00076 -0.00082 1.87823 a20 1.91252 -0.00002 0.00003 -0.00017 -0.00014 1.91238 a21 1.96827 0.00001 -0.00002 -0.00057 -0.00059 1.96767 a22 1.95316 0.00002 0.00000 0.00080 0.00080 1.95396 a23 1.91006 0.00001 0.00003 0.00019 0.00021 1.91028 a24 1.94809 -0.00002 -0.00004 0.00106 0.00101 1.94911 a25 1.97828 -0.00001 0.00001 -0.00128 -0.00126 1.97702 a26 1.90647 0.00000 -0.00001 -0.00069 -0.00070 1.90577 a27 1.96790 0.00004 0.00004 0.00037 0.00041 1.96831 a28 1.96655 0.00005 -0.00002 0.00039 0.00037 1.96692 a29 1.90397 -0.00005 -0.00002 0.00024 0.00022 1.90419 a30 1.97139 0.00005 0.00005 0.00023 0.00028 1.97167 a31 1.96032 -0.00003 -0.00003 -0.00039 -0.00043 1.95989 a32 1.93097 -0.00006 -0.00001 -0.00031 -0.00032 1.93064 a33 1.94974 0.00008 0.00001 -0.00010 -0.00009 1.94965 a34 1.95489 -0.00005 0.00001 0.00044 0.00045 1.95534 a35 1.96381 -0.00001 0.00002 0.00023 0.00025 1.96406 a36 1.98516 0.00033 0.00022 0.00377 0.00399 1.98914 a37 1.88841 -0.00024 -0.00023 -0.00385 -0.00408 1.88433 a38 1.90621 0.00001 -0.00001 -0.00008 -0.00010 1.90611 a39 1.90045 -0.00001 0.00001 0.00004 0.00005 1.90050 a40 1.90165 0.00001 -0.00001 0.00002 0.00002 1.90167 d1 0.00535 0.00026 0.00001 0.00004 0.00005 0.00541 d2 -0.00723 0.00019 -0.00001 0.00028 0.00027 -0.00696 d3 0.00654 0.00032 0.00003 0.00037 0.00040 0.00694 d4 3.17601 0.00011 -0.00004 0.00040 0.00036 3.17637 d6 5.71238 0.00003 0.00000 0.00548 0.00548 5.71786 d7 3.66171 0.00001 0.00000 0.00485 0.00484 3.66655 d8 1.52641 0.00036 -0.00003 0.00573 0.00570 1.53211 d10 3.16113 0.00018 0.00018 -0.00188 -0.00169 3.15943 d11 1.09452 0.00011 0.00022 -0.00095 -0.00073 1.09379 d12 5.30091 -0.00053 -0.00001 -0.00449 -0.00450 5.29641 d13 3.11426 0.00007 0.00001 0.00078 0.00079 3.11505 d14 3.14148 -0.00007 0.00001 -0.00066 -0.00065 3.14083 d15 3.14643 -0.00002 0.00001 0.00006 0.00007 3.14650 d16 3.13323 0.00002 -0.00001 0.00025 0.00025 3.13348 d17 3.13627 0.00001 0.00001 0.00000 0.00001 3.13628 d18 6.17358 -0.00007 -0.00005 -0.00078 -0.00083 6.17275 d19 3.25393 -0.00001 -0.00023 0.00100 0.00076 3.25470 d20 1.17240 0.00009 -0.00023 0.00176 0.00153 1.17393 d21 5.32511 0.00001 -0.00021 0.00159 0.00138 5.32649 d22 3.03141 -0.00001 0.00112 -0.01723 -0.01611 3.01529 d23 0.96599 0.00001 0.00112 -0.01811 -0.01699 0.94900 d24 5.12006 0.00000 0.00115 -0.01799 -0.01684 5.10322 d25 3.15029 0.00002 -0.00036 0.00252 0.00217 3.15245 d26 1.07516 0.00006 -0.00036 0.00303 0.00267 1.07783 d27 5.21951 0.00002 -0.00038 0.00227 0.00190 5.22141 d28 3.28190 0.00002 -0.00029 0.00898 0.00869 3.29059 d29 1.20572 0.00004 -0.00031 0.00860 0.00830 1.21402 d30 5.35237 0.00004 -0.00033 0.00887 0.00854 5.36091 d31 3.11439 0.00004 -0.00016 0.01184 0.01169 3.12607 d32 1.03065 0.00001 -0.00015 0.01210 0.01195 1.04259 d33 5.20061 0.00007 -0.00017 0.01202 0.01185 5.21246 d34 1.23980 -0.00003 -0.00036 -0.00304 -0.00340 1.23640 d35 -0.92528 0.00005 -0.00046 -0.00492 -0.00539 -0.93067 d36 3.29012 -0.00001 -0.00048 -0.00545 -0.00593 3.28418 d37 -1.41802 0.00005 0.00024 0.00341 0.00365 -1.41436 d38 2.76633 0.00004 0.00025 0.00354 0.00379 2.77013 d39 0.68796 0.00001 0.00024 0.00334 0.00358 0.69155 d5 8.12833 0.00004 -0.00017 -0.00178 -0.00195 8.12638 d9 4.18879 0.00691 0.00000 0.00000 0.00000 4.18879 Item Value Threshold Converged? Maximum Force 0.000639 0.002500 YES RMS Force 0.000130 0.001667 YES Maximum Displacement 0.016989 0.010000 NO RMS Displacement 0.003838 0.006667 YES Predicted change in Energy=-6.089326D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.360763( 1) 3 3 N 2 1.347647( 2) 1 121.408( 42) 4 4 C 3 1.345952( 3) 2 119.513( 43) 1 0.310( 82) 0 5 5 C 4 1.362300( 4) 3 121.599( 44) 2 -0.399( 83) 0 6 6 C 1 1.406041( 5) 2 120.749( 45) 3 0.397( 84) 0 7 7 C 6 1.488441( 6) 1 121.169( 46) 2 181.993( 85) 0 8 8 Si 7 1.949623( 7) 6 110.758( 47) 1 465.607( 86) 0 9 9 C 8 1.885273( 8) 7 108.098( 48) 6 327.609( 87) 0 10 10 C 8 1.878416( 9) 7 107.836( 49) 6 210.078( 88) 0 11 11 C 8 1.881422( 10) 7 111.980( 50) 6 87.783( 89) 0 12 12 Si 7 1.941456( 11) 6 113.113( 51) 1 240.000( 90) 0 13 13 C 12 1.878498( 12) 7 109.210( 52) 6 181.022( 91) 0 14 14 C 12 1.883349( 13) 7 106.071( 53) 6 62.670( 92) 0 15 15 C 12 1.884405( 14) 7 113.317( 54) 6 303.462( 93) 0 16 16 C 3 1.494390( 15) 2 119.889( 55) 1 178.479( 94) 0 17 17 H 1 1.069010( 16) 2 119.022( 56) 3 179.956( 95) 0 18 18 H 2 1.069290( 17) 1 121.951( 57) 6 180.281( 96) 0 19 19 H 4 1.069014( 18) 3 116.682( 58) 2 179.535( 97) 0 20 20 H 5 1.067034( 19) 4 118.809( 59) 3 179.696( 98) 0 21 21 H 7 1.092224( 20) 6 107.614( 60) 1 353.672( 99) 0 22 22 H 9 1.088236( 21) 8 109.571( 61) 7 186.480(100) 0 23 23 H 9 1.087089( 22) 8 112.739( 62) 7 67.261(101) 0 24 24 H 9 1.088046( 23) 8 111.954( 63) 7 305.185(102) 0 25 25 H 10 1.088567( 24) 8 109.451( 64) 7 172.764(103) 0 26 26 H 10 1.088149( 25) 8 111.676( 65) 7 54.374(104) 0 27 27 H 10 1.084809( 26) 8 113.275( 66) 7 292.393(105) 0 28 28 H 11 1.088538( 27) 8 109.192( 67) 7 180.622(106) 0 29 29 H 11 1.086452( 28) 8 112.776( 68) 7 61.755(107) 0 30 30 H 11 1.087761( 29) 8 112.696( 69) 7 299.165(108) 0 31 31 H 13 1.088466( 30) 12 109.102( 70) 7 188.537(109) 0 32 32 H 13 1.086537( 31) 12 112.968( 71) 7 69.558(110) 0 33 33 H 13 1.087198( 32) 12 112.293( 72) 7 307.158(111) 0 34 34 H 14 1.088077( 33) 12 110.618( 73) 7 179.111(112) 0 35 35 H 14 1.088036( 34) 12 111.707( 74) 7 59.736(113) 0 36 36 H 14 1.088269( 35) 12 112.033( 75) 7 298.652(114) 0 37 37 H 15 1.086791( 36) 12 112.532( 76) 7 70.840(115) 0 38 38 H 15 1.086066( 37) 12 113.969( 77) 7 -53.323(116) 0 39 39 H 15 1.089025( 38) 12 107.964( 78) 7 188.170(117) 0 40 40 H 16 1.079714( 39) 3 109.212( 79) 2 -81.037(118) 0 41 41 H 16 1.078097( 40) 3 108.891( 80) 2 158.717(119) 0 42 42 H 16 1.078612( 41) 3 108.958( 81) 2 39.623(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.360763 3 7 0 1.150190 0.000000 2.063056 4 6 0 2.326474 0.006334 1.408913 5 6 0 2.386395 0.004703 0.047933 6 6 0 1.208349 -0.008383 -0.718868 7 6 0 1.219964 0.035819 -2.206608 8 14 0 1.759054 1.798640 -2.841329 9 6 0 1.149088 3.079823 -1.600053 10 6 0 0.912016 2.100171 -4.490588 11 6 0 3.627209 1.945797 -3.008937 12 14 0 2.080213 -1.509042 -3.008250 13 6 0 2.061510 -1.326139 -4.877729 14 6 0 1.049568 -3.001452 -2.500820 15 6 0 3.850737 -1.767298 -2.417039 16 6 0 1.110829 0.034386 3.556531 17 1 0 -0.934778 -0.000714 -0.518625 18 1 0 -0.907293 0.001839 1.926622 19 1 0 3.210195 0.013796 2.010389 20 1 0 3.343009 0.014909 -0.424662 21 1 0 0.185384 -0.043220 -2.547707 22 1 0 1.335833 4.079763 -1.986710 23 1 0 1.653772 3.008173 -0.639885 24 1 0 0.078303 2.998826 -1.424828 25 1 0 1.091349 3.125867 -4.808022 26 1 0 -0.166123 1.972017 -4.418053 27 1 0 1.271180 1.450919 -5.281969 28 1 0 3.877734 2.947267 -3.354208 29 1 0 4.041048 1.247231 -3.730824 30 1 0 4.146185 1.799426 -2.064235 31 1 0 2.404216 -2.255011 -5.329955 32 1 0 2.718141 -0.536768 -5.233104 33 1 0 1.063759 -1.131249 -5.263097 34 1 0 1.461054 -3.914070 -2.927107 35 1 0 0.022012 -2.917920 -2.848630 36 1 0 1.025809 -3.133015 -1.420794 37 1 0 3.900279 -2.102489 -1.384417 38 1 0 4.484756 -0.892422 -2.527282 39 1 0 4.294900 -2.556798 -3.021510 40 1 0 0.956624 1.051439 3.884565 41 1 0 2.046552 -0.340273 3.939083 42 1 0 0.307202 -0.597482 3.900522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360763 0.000000 3 N 2.362019 1.347647 0.000000 4 C 2.719845 2.326981 1.345952 0.000000 5 C 2.386881 2.723679 2.364095 1.362300 0.000000 6 C 1.406041 2.405212 2.782544 2.403721 1.405683 7 C 2.521649 3.770375 4.270383 3.781167 2.538598 8 Si 3.795067 4.897649 5.259165 4.647460 3.458266 9 C 3.655938 4.424042 4.785778 4.459422 3.701776 10 C 5.040622 6.283375 6.886050 6.417862 5.211808 11 C 5.098674 6.003087 5.970499 4.997082 3.827783 12 Si 3.956521 5.068803 5.372177 4.676359 3.424240 13 C 5.459003 6.702780 7.124861 6.431761 5.112615 14 C 4.045295 5.002213 5.463314 5.095417 4.161756 15 C 4.877868 5.676558 5.521553 4.484089 3.370515 16 C 3.726129 2.461000 1.494390 2.467963 3.733391 17 H 1.069010 2.099026 3.318459 3.788301 3.369155 18 H 2.129567 1.069290 2.062003 3.274950 3.791815 19 H 3.787770 3.275295 2.060724 1.069014 2.128371 20 H 3.369907 3.789944 3.316235 2.096524 1.067034 21 H 2.554808 3.913103 4.710822 4.499062 3.403541 22 H 4.730320 5.443757 5.751481 5.394854 4.674352 23 H 3.491922 3.973243 4.075364 3.696098 3.167122 24 H 3.321028 4.093728 4.723053 4.694611 4.057226 25 H 5.837736 7.001143 7.548921 7.064510 5.916004 26 H 4.841037 6.108287 6.901181 6.635547 5.507331 27 H 5.623190 6.917150 7.487937 6.925921 5.634102 28 H 5.913875 6.778950 6.743339 5.808856 4.738917 29 H 5.639566 6.618906 6.594064 5.558460 4.308219 30 H 4.968888 5.670925 5.408183 4.311529 3.283161 31 H 6.266877 7.458622 7.830342 7.108591 5.833378 32 H 5.921300 7.152308 7.482015 6.675684 5.319079 33 H 5.487395 6.803443 7.413482 6.885076 5.589883 34 H 5.101233 5.986690 6.349669 5.909280 5.006386 35 H 4.077920 5.121888 5.823375 5.655836 4.745746 36 H 3.589808 4.313366 4.687052 4.422045 3.722046 37 H 4.642117 5.212356 4.885542 3.837537 2.963736 38 H 5.224616 6.002196 5.743427 4.578163 3.440884 39 H 5.840625 6.647383 6.502247 5.483885 4.430029 40 H 4.136484 2.896589 2.112081 3.016221 4.226068 41 H 4.452026 3.309364 2.106829 2.569096 3.921167 42 H 3.957958 2.627115 2.108055 3.263460 4.419063 6 7 8 9 10 6 C 0.000000 7 C 1.488441 0.000000 8 Si 2.841382 1.949623 0.000000 9 C 3.212011 3.104656 1.885273 0.000000 10 C 4.331245 3.094018 1.878416 3.061227 0.000000 11 C 3.861880 3.175937 1.881422 3.067906 3.096997 12 Si 2.872871 1.941456 3.327426 4.889549 4.072889 13 C 4.445277 3.114164 3.742012 5.566702 3.634669 14 C 3.486980 3.056242 4.864176 6.148430 5.477651 15 C 3.599969 3.196323 4.155848 5.609006 5.281382 16 C 4.276725 5.764172 6.668239 5.988865 8.310422 17 H 2.152476 2.737432 3.986147 3.873202 4.858071 18 H 3.387428 4.648652 5.750762 5.112742 6.992386 19 H 3.384778 4.663106 5.369418 5.165653 7.203977 20 H 2.154965 2.771839 3.395717 3.948232 5.175887 21 H 2.095787 1.092224 2.440309 3.402965 2.982768 22 H 4.282127 4.051576 2.472451 1.088236 3.219909 23 H 3.050287 3.387875 2.514043 1.087089 4.025243 24 H 3.289178 3.270165 2.504366 1.088046 3.301748 25 H 5.153483 4.041324 2.464800 3.208819 1.088567 26 H 4.415328 3.249706 2.494479 3.301233 1.088149 27 H 4.791179 3.385703 2.513097 4.027995 1.084809 28 H 4.775615 4.105759 2.463978 3.246558 3.287007 29 H 4.321183 3.427721 2.510527 4.032618 3.331004 30 H 3.702575 3.419554 2.510432 3.292031 4.054317 31 H 5.266835 4.050389 4.800164 6.629326 4.679616 32 H 4.789258 3.425211 3.477724 5.361037 3.281290 33 H 4.683135 3.275451 3.864278 5.581962 3.325939 34 H 4.493836 4.022296 5.721120 7.125512 6.238349 35 H 3.795877 3.251439 5.026262 6.229138 5.354378 36 H 3.207701 3.270582 5.184283 6.216645 6.068181 37 H 3.474870 3.525967 4.682547 5.871278 6.019997 38 H 3.845351 3.409300 3.843162 5.269266 5.057139 39 H 4.617723 4.103774 5.043097 6.609702 5.940493 40 H 4.730559 6.180875 6.814680 5.850847 8.440676 41 H 4.744391 6.212423 7.115588 6.571493 8.848858 42 H 4.743192 6.207354 7.300811 6.669908 8.834809 11 12 13 14 15 11 C 0.000000 12 Si 3.785381 0.000000 13 C 4.080363 1.878498 0.000000 14 C 5.601580 1.883349 3.079026 0.000000 15 C 3.766614 1.884405 3.074240 3.062141 0.000000 16 C 7.286359 6.813091 8.596020 6.775807 6.814448 17 H 5.549981 4.190878 5.453098 4.107451 5.442973 18 H 6.978569 5.963297 7.541652 5.696605 6.681025 19 H 5.394456 5.364944 7.110630 5.840465 4.815050 20 H 3.238453 3.254536 4.823946 4.320734 2.720958 21 H 4.001885 2.439490 3.254956 3.082231 4.052695 22 H 3.293807 5.729955 6.173199 7.105622 6.379502 23 H 3.261212 5.118226 6.075511 6.320106 5.548879 24 H 4.026537 5.180323 5.878857 6.172881 6.158870 25 H 3.325636 5.069459 4.557020 6.547440 6.105251 26 H 4.046685 4.376225 4.006431 5.467091 5.841378 27 H 3.310960 3.819123 2.915491 5.254285 5.021839 28 H 1.088538 4.817619 4.886899 6.641841 4.806884 29 H 1.086452 3.458905 3.443283 5.339773 3.293878 30 H 1.087761 4.013149 4.693696 5.729579 3.596287 31 H 4.952739 2.460033 1.088466 3.224322 3.288672 32 H 3.454917 2.510428 1.086537 4.040320 3.275241 33 H 4.595729 2.502048 1.087198 3.335872 4.033839 34 H 6.247957 2.484774 3.295885 1.088077 3.252597 35 H 6.056309 2.499322 3.287941 1.088036 4.021112 36 H 5.923159 2.503812 4.035824 1.088269 3.292098 37 H 4.370612 2.510309 4.023309 3.190775 1.086791 38 H 3.003809 2.528512 3.403649 4.031033 1.086066 39 H 4.551850 2.450062 3.154061 3.316777 1.089025 40 H 7.446628 7.438374 9.146116 7.563577 7.485411 41 H 7.483286 7.045039 8.871771 7.039048 6.759569 42 H 8.076592 7.190663 8.981438 6.878034 7.337349 16 17 18 19 20 16 C 0.000000 17 H 4.559895 0.000000 18 H 2.594317 2.445403 0.000000 19 H 2.607358 4.855608 4.118358 0.000000 20 H 4.564308 4.278848 4.857343 2.438670 0.000000 21 H 6.174479 2.318133 4.606038 5.470737 3.805430 22 H 6.866092 4.895022 6.080728 6.001842 4.794976 23 H 5.171857 3.970982 4.709996 4.291002 3.443759 24 H 5.887950 3.293141 4.602777 5.524479 4.534579 25 H 8.917588 5.681517 7.688274 7.788788 5.827683 26 H 8.305360 4.437120 6.684747 7.520573 5.664932 27 H 8.952729 5.446369 7.668727 7.681379 5.472480 28 H 7.993682 6.315964 7.710979 6.150590 4.179342 29 H 7.947497 6.052639 7.618647 5.930700 3.596746 30 H 6.627349 5.607638 6.685499 4.546109 2.552997 31 H 9.267352 6.275319 8.289594 7.725136 5.485961 32 H 8.953623 5.988113 8.043355 7.281032 4.880157 33 H 8.896447 5.270890 7.540623 7.669545 5.469837 34 H 7.599376 5.182195 6.670989 6.547251 5.024028 35 H 7.136366 3.854148 5.673767 6.509188 5.050359 36 H 5.900289 3.803829 4.976885 5.142662 4.033748 37 H 6.063022 5.342737 6.205153 4.059506 2.390617 38 H 7.018200 5.848179 7.050614 4.799604 2.558876 39 H 7.753912 6.336208 7.621905 5.753655 3.776690 40 H 1.079714 4.906375 2.899895 3.109312 5.033752 41 H 1.078097 5.373527 3.590577 2.280195 4.566095 42 H 1.078612 4.628986 2.393839 3.517618 5.319621 21 22 23 24 25 21 H 0.000000 22 H 4.317088 0.000000 23 H 3.886766 1.750236 0.000000 24 H 3.244437 1.750862 1.760206 0.000000 25 H 3.996613 2.988226 4.207557 3.533894 0.000000 26 H 2.771811 3.551041 4.319744 3.173874 1.750623 27 H 3.299636 4.215891 4.911249 4.323946 1.749976 28 H 4.819430 3.100623 3.509596 4.261554 3.147922 29 H 4.234523 4.287582 4.284146 4.908060 3.659283 30 H 4.395115 3.619948 3.114798 4.288947 4.315071 31 H 4.190005 7.242106 7.089501 6.947135 5.563262 32 H 3.724220 5.810526 5.898911 5.828563 4.030142 33 H 3.054291 6.161444 6.233540 5.723719 4.281459 34 H 4.093257 8.049931 7.292871 7.208118 7.296248 35 H 2.895020 7.171931 6.531445 6.085907 6.442830 36 H 3.394566 7.241584 6.222407 6.204616 7.116967 37 H 4.403894 6.720073 5.632050 6.374367 6.851778 38 H 4.382484 5.910208 5.176039 5.981141 5.732681 39 H 4.840525 7.339676 6.604287 7.155001 6.763657 40 H 6.570176 6.617130 4.978501 5.723060 8.937699 41 H 6.755044 7.426766 5.686239 6.617789 9.457187 42 H 6.473152 7.589084 5.952252 6.430022 9.503524 26 27 28 29 30 26 H 0.000000 27 H 1.756056 0.000000 28 H 4.293676 3.570637 0.000000 29 H 4.324105 3.181150 1.748894 0.000000 30 H 4.915918 4.329080 1.747465 1.758833 0.000000 31 H 5.030504 3.875563 5.756607 4.183556 5.489795 32 H 3.908618 2.459062 4.124731 2.681340 4.187941 33 H 3.443395 2.590554 5.310047 4.107223 5.321929 34 H 6.286226 5.862127 7.287022 5.825921 6.371696 35 H 5.139062 5.154445 7.037230 5.854861 6.314858 36 H 6.038677 5.998444 6.988662 5.797798 5.871945 37 H 6.506932 5.893198 5.420389 4.092196 3.968320 38 H 5.780199 4.838039 3.974355 2.494696 2.752289 39 H 6.508550 5.505848 5.529869 3.877913 4.462643 40 H 8.428611 9.180625 8.032863 8.218647 6.791244 41 H 8.948985 9.425358 8.206902 8.082429 6.710186 42 H 8.719235 9.457449 8.828650 8.693792 7.487408 31 32 33 34 35 31 H 0.000000 32 H 1.749368 0.000000 33 H 1.750467 1.758206 0.000000 34 H 3.068502 4.278324 3.654967 0.000000 35 H 3.503043 4.315636 3.179163 1.751946 0.000000 36 H 4.237032 4.913064 4.332644 1.751704 1.758577 37 H 4.222409 4.319876 4.902378 3.407571 4.224903 38 H 3.747034 3.250983 4.386906 4.293365 4.911414 39 H 2.999113 3.384943 4.182963 3.143530 4.291604 40 H 9.896237 9.421106 9.405069 8.444501 7.871799 41 H 9.471494 9.198840 9.288253 7.762693 7.537644 42 H 9.609712 9.446663 9.210277 7.677737 7.142606 36 37 38 39 40 36 H 0.000000 37 H 3.053832 0.000000 38 H 4.267187 1.764090 0.000000 39 H 3.685278 1.744189 1.746555 0.000000 40 H 6.757312 6.809885 7.572192 8.476870 0.000000 41 H 6.129405 5.906044 6.932791 7.643160 1.768552 42 H 5.938158 6.565503 7.671742 8.225277 1.772271 41 42 41 H 0.000000 42 H 1.758688 0.000000 Interatomic angles: C1-C2-N3=121.4077 C2-N3-C4=119.5131 N3-C4-C5=121.599 C2-C1-C6=120.7486 C1-C6-C7=121.1687 C6-C7-Si8=110.7577 C7-Si8-C9=108.0982 C7-Si8-C10=107.8364 C9-Si8-C10=108.8505 C7-Si8-C11=111.9801 C9-Si8-C11=109.0724 C10-Si8-C11=110.9148 C6-C7-Si12=113.1126 Si8-C7-Si12=117.5508 C7-Si12-C13=109.2103 C7-Si12-C14=106.0705 C13-Si12-C14=109.8673 C7-Si12-C15=113.3175 C13-Si12-C15=109.5683 C14-Si12-C15=108.7257 C2-N3-C16=119.8893 C4-N3-C16=120.572 C2-C1-H17=119.022 C6-C1-H17=120.228 C1-C2-H18=121.9508 N3-C2-H18=116.6413 N3-C4-H19=116.6823 C5-C4-H19=121.7186 C4-C5-H20=118.8094 C6-C7-H21=107.6144 Si8-C7-H21=103.0427 Si12-C7-H21=103.4842 Si8-C9-H22=109.5713 Si8-C9-H23=112.7394 H22-C9-H23=107.1406 Si8-C9-H24=111.9535 H22-C9-H24=107.1278 H23-C9-H24=108.0434 Si8-C10-H25=109.4508 Si8-C10-H26=111.6757 H25-C10-H26=107.0757 Si8-C10-H27=113.2751 H25-C10-H27=107.2567 H26-C10-H27=107.8293 Si8-C11-H28=109.1924 Si8-C11-H29=112.7757 H28-C11-H29=107.0454 Si8-C11-H30=112.6963 H28-C11-H30=106.826 H29-C11-H30=107.9872 Si12-C13-H31=109.102 Si12-C13-H32=112.9683 H31-C13-H32=107.0865 Si12-C13-H33=112.2934 H31-C13-H33=107.1369 H32-C13-H33=107.9657 Si12-C14-H34=110.6176 Si12-C14-H35=111.7067 H34-C14-H35=107.2361 Si12-C14-H36=112.0326 H34-C14-H36=107.1979 H35-C14-H36=107.8129 Si12-C15-H37=112.5321 Si12-C15-H38=113.9695 H37-C15-H38=108.5592 Si12-C15-H39=107.9639 H37-C15-H39=106.571 H38-C15-H39=106.8311 N3-C16-H40=109.2121 N3-C16-H41=108.8908 H40-C16-H41=110.0905 N3-C16-H42=108.9577 H40-C16-H42=110.3966 H41-C16-H42=109.2637 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.744249 0.053426 -1.410774 2 6 0 -3.085191 0.028718 -1.180684 3 7 0 -3.581651 -0.107069 0.064805 4 6 0 -2.736995 -0.214722 1.107184 5 6 0 -1.385650 -0.198041 0.935579 6 6 0 -0.830362 -0.071112 -0.349525 7 6 0 0.637695 -0.001400 -0.584911 8 14 0 1.355379 1.704873 0.027128 9 6 0 0.028837 3.021201 -0.221508 10 6 0 2.836656 2.125176 -1.048796 11 6 0 1.838290 1.654368 1.844817 12 14 0 1.573490 -1.614606 -0.045368 13 6 0 3.412612 -1.396838 -0.359953 14 6 0 0.897731 -2.997172 -1.131124 15 6 0 1.291911 -2.071465 1.761003 16 6 0 -5.060055 -0.095793 0.282508 17 1 0 -1.392148 0.162125 -2.414264 18 1 0 -3.797102 0.117324 -1.973597 19 1 0 -3.179420 -0.312756 2.075399 20 1 0 -0.757253 -0.281644 1.793885 21 1 0 0.797860 0.036889 -1.664649 22 1 0 0.441920 4.002283 0.004543 23 1 0 -0.831539 2.878555 0.427466 24 1 0 -0.325959 3.052043 -1.249620 25 1 0 3.180272 3.131398 -0.815507 26 1 0 2.581789 2.111790 -2.106592 27 1 0 3.677394 1.455707 -0.901213 28 1 0 2.221437 2.629396 2.140511 29 1 0 2.619829 0.928765 2.052361 30 1 0 0.995562 1.436193 2.497069 31 1 0 3.916252 -2.348674 -0.201484 32 1 0 3.874716 -0.675914 0.308845 33 1 0 3.622747 -1.089372 -1.381377 34 1 0 1.387513 -3.940678 -0.899127 35 1 0 1.065753 -2.797899 -2.187476 36 1 0 -0.170643 -3.145026 -0.986052 37 1 0 0.282656 -2.428726 1.947772 38 1 0 1.508633 -1.267573 2.458377 39 1 0 1.962874 -2.892841 2.008239 40 1 0 -5.409229 0.925795 0.297264 41 1 0 -5.278017 -0.575280 1.223187 42 1 0 -5.535891 -0.644213 -0.515126 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5599273 0.3056488 0.2455118 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1428.1143226868 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -1133.68023938 A.U. after 8 cycles Convg = 0.7932D-08 -V/T = 2.0050 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000053795 -0.003081722 -0.000100766 2 6 0.000041893 0.000062964 0.000017023 3 7 -0.000008484 -0.000055390 0.000003507 4 6 0.000025185 -0.000003938 -0.000018970 5 6 -0.000008906 -0.000068819 0.000093266 6 6 -0.001047741 0.003916349 0.000070571 7 6 0.002734893 0.000214529 0.000059318 8 14 -0.000003395 -0.000040233 -0.000018099 9 6 -0.000000373 0.000004465 0.000017948 10 6 0.000017561 -0.000029396 -0.000016812 11 6 -0.000001533 0.000020678 -0.000008397 12 14 -0.001808523 -0.000620839 -0.000114789 13 6 -0.000073919 -0.000015666 -0.000010727 14 6 0.000158315 -0.000031870 0.000073735 15 6 -0.000028165 -0.000267673 0.000060505 16 6 0.000001389 0.000015513 0.000004033 17 1 0.000038812 0.000004799 0.000052612 18 1 -0.000003620 -0.000004993 -0.000005911 19 1 -0.000002512 0.000008645 -0.000001462 20 1 -0.000010233 0.000043998 -0.000006372 21 1 -0.000014992 -0.000044311 -0.000050280 22 1 -0.000005433 -0.000000611 -0.000019704 23 1 0.000010058 0.000027615 -0.000004147 24 1 -0.000007385 -0.000005191 -0.000011840 25 1 0.000019906 -0.000001054 -0.000006754 26 1 0.000000601 0.000027354 0.000012539 27 1 -0.000018938 -0.000013704 -0.000001109 28 1 0.000007079 0.000006415 0.000016122 29 1 -0.000004727 -0.000032205 -0.000007270 30 1 0.000009841 -0.000025429 -0.000017053 31 1 0.000010223 -0.000001770 -0.000011370 32 1 0.000012494 0.000017128 0.000025700 33 1 0.000001438 -0.000014669 -0.000021472 34 1 -0.000012055 -0.000008327 0.000006218 35 1 0.000025254 0.000046805 -0.000002759 36 1 -0.000000680 0.000003964 0.000023377 37 1 0.000008256 -0.000099696 -0.000012034 38 1 -0.000155413 0.000031991 -0.000111450 39 1 0.000171915 0.000009233 0.000036594 40 1 -0.000022800 -0.000001224 0.000014031 41 1 -0.000008041 0.000017491 -0.000021768 42 1 0.000006551 -0.000011205 0.000014217 ------------------------------------------------------------------- Cartesian Forces: Max 0.003916349 RMS 0.000544775 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000092( 1) 3 N 2 0.000018( 2) 1 0.000320( 42) 4 C 3 -0.000029( 3) 2 0.000092( 43) 1 -0.000026( 82) 0 5 C 4 -0.000088( 4) 3 -0.000060( 44) 2 -0.000059( 83) 0 6 C 1 0.000008( 5) 2 0.000252( 45) 3 0.000013( 84) 0 7 C 6 0.000097( 6) 1 0.000154( 46) 2 0.000027( 85) 0 8 Si 7 -0.000028( 7) 6 0.000537( 47) 1 0.000399( 86) 0 9 C 8 0.000007( 8) 7 0.000148( 48) 6 -0.000079( 87) 0 10 C 8 -0.000001( 9) 7 -0.000010( 49) 6 -0.000022( 88) 0 11 C 8 0.000010( 10) 7 -0.000134( 50) 6 0.000148( 89) 0 12 Si 7 0.000032( 11) 6 0.000289( 51) 1 0.006698( 90) 0 13 C 12 0.000017( 12) 7 -0.000037( 52) 6 -0.000104( 91) 0 14 C 12 -0.000075( 13) 7 0.000073( 53) 6 -0.000543( 92) 0 15 C 12 0.000033( 14) 7 0.000545( 54) 6 0.000348( 93) 0 16 C 3 0.000012( 15) 2 -0.000018( 55) 1 0.000018( 94) 0 17 H 1 -0.000059( 16) 2 -0.000055( 56) 3 0.000008( 95) 0 18 H 2 0.000000( 17) 1 -0.000014( 57) 6 0.000009( 96) 0 19 H 4 -0.000003( 18) 3 0.000000( 58) 2 -0.000016( 97) 0 20 H 5 -0.000006( 19) 4 0.000020( 59) 3 -0.000078( 98) 0 21 H 7 0.000033( 20) 6 0.000084( 60) 1 -0.000087( 99) 0 22 H 9 0.000006( 21) 8 -0.000029( 61) 7 0.000026( 100) 0 23 H 9 -0.000001( 22) 8 0.000029( 62) 7 0.000049( 101) 0 24 H 9 0.000006( 23) 8 -0.000025( 63) 7 -0.000013( 102) 0 25 H 10 0.000004( 24) 8 -0.000010( 64) 7 0.000039( 103) 0 26 H 10 -0.000003( 25) 8 -0.000013( 65) 7 0.000056( 104) 0 27 H 10 0.000003( 26) 8 0.000014( 66) 7 0.000042( 105) 0 28 H 11 0.000002( 27) 8 0.000012( 67) 7 0.000034( 106) 0 29 H 11 0.000024( 28) 8 -0.000035( 68) 7 -0.000030( 107) 0 30 H 11 -0.000007( 29) 8 0.000026( 69) 7 0.000054( 108) 0 31 H 13 0.000009( 30) 12 0.000017( 70) 7 -0.000017( 109) 0 32 H 13 0.000012( 31) 12 -0.000064( 71) 7 -0.000007( 110) 0 33 H 13 0.000004( 32) 12 0.000041( 72) 7 -0.000031( 111) 0 34 H 14 0.000000( 33) 12 0.000033( 73) 7 -0.000002( 112) 0 35 H 14 -0.000019( 34) 12 -0.000098( 74) 7 -0.000025( 113) 0 36 H 14 0.000023( 35) 12 -0.000011( 75) 7 0.000008( 114) 0 37 H 15 0.000020( 36) 12 0.000022( 76) 7 0.000186( 115) 0 38 H 15 -0.000054( 37) 12 -0.000367( 77) 7 -0.000097( 116) 0 39 H 15 0.000043( 38) 12 0.000343( 78) 7 0.000073( 117) 0 40 H 16 0.000006( 39) 3 0.000027( 79) 2 0.000043( 118) 0 41 H 16 -0.000021( 40) 3 -0.000031( 80) 2 0.000026( 119) 0 42 H 16 0.000006( 41) 3 0.000025( 81) 2 0.000026( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.006697705 RMS 0.000624600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 8 out of a maximum of 130 on scan point 12 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 3 4 6 5 7 8 Trust test= 3.63D-01 RLast= 4.20D-02 DXMaxT set to 2.00D-01 Eigenvalues --- 0.00202 0.00306 0.00530 0.00676 0.00771 Eigenvalues --- 0.00895 0.01432 0.02230 0.03598 0.04104 Eigenvalues --- 0.05211 0.06778 0.07673 0.07748 0.07862 Eigenvalues --- 0.08012 0.08075 0.08206 0.08275 0.08539 Eigenvalues --- 0.08963 0.09026 0.09204 0.09374 0.09701 Eigenvalues --- 0.10337 0.10725 0.13058 0.13193 0.16087 Eigenvalues --- 0.16941 0.17750 0.17838 0.18322 0.18688 Eigenvalues --- 0.18755 0.19385 0.19642 0.19912 0.20098 Eigenvalues --- 0.20561 0.21109 0.21428 0.21812 0.22350 Eigenvalues --- 0.23120 0.24357 0.26419 0.28200 0.28448 Eigenvalues --- 0.29911 0.30127 0.30271 0.30690 0.31167 Eigenvalues --- 0.31475 0.31670 0.31745 0.32325 0.32567 Eigenvalues --- 0.32776 0.33114 0.33264 0.33674 0.33820 Eigenvalues --- 0.33997 0.34083 0.34222 0.34846 0.35100 Eigenvalues --- 0.35140 0.36094 0.36132 0.36404 0.37621 Eigenvalues --- 0.38105 0.38336 0.38369 0.38407 0.38418 Eigenvalues --- 0.38456 0.38504 0.38528 0.38585 0.38615 Eigenvalues --- 0.38675 0.38759 0.38990 0.39201 0.39289 Eigenvalues --- 0.39478 0.39563 0.39887 0.40287 0.40639 Eigenvalues --- 0.40816 0.41167 0.41248 0.41316 0.41613 Eigenvalues --- 0.42717 0.43791 0.44905 0.46697 0.47273 Eigenvalues --- 0.49210 0.50038 0.51844 0.54339 0.56259 Eigenvalues --- 0.58869 0.61755 0.67891 0.76340 0.83789 Eigenvalues --- 0.98643 2.12225 3.47291 24.156271000.00000 RFO step: Lambda=-3.75149710D-06. Quartic linear search produced a step of -0.38466. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57147 0.00009 -0.00003 0.00014 0.00010 2.57157 r2 2.54668 0.00002 0.00001 -0.00019 -0.00018 2.54651 r3 2.54348 -0.00003 -0.00001 0.00017 0.00016 2.54364 r4 2.57437 -0.00009 0.00000 -0.00015 -0.00015 2.57422 r5 2.65703 0.00001 0.00005 -0.00020 -0.00015 2.65688 r6 2.81275 0.00010 -0.00009 -0.00002 -0.00012 2.81263 r7 3.68425 -0.00003 -0.00017 0.00002 -0.00016 3.68409 r8 3.56265 0.00001 0.00000 -0.00001 -0.00001 3.56264 r9 3.54969 0.00000 -0.00003 0.00003 0.00000 3.54969 r10 3.55537 0.00001 -0.00003 0.00002 0.00000 3.55537 r11 3.66882 0.00003 0.00007 0.00019 0.00026 3.66908 r12 3.54985 0.00002 -0.00002 0.00003 0.00001 3.54986 r13 3.55901 -0.00007 -0.00003 -0.00005 -0.00008 3.55894 r14 3.56101 0.00003 0.00012 0.00013 0.00025 3.56126 r15 2.82399 0.00001 0.00000 0.00002 0.00002 2.82400 r16 2.02014 -0.00006 0.00005 -0.00010 -0.00005 2.02009 r17 2.02066 0.00000 0.00001 -0.00002 -0.00001 2.02065 r18 2.02014 0.00000 -0.00001 0.00001 0.00001 2.02015 r19 2.01640 -0.00001 -0.00002 0.00002 0.00000 2.01640 r20 2.06400 0.00003 0.00000 0.00005 0.00005 2.06405 r21 2.05647 0.00001 0.00000 0.00001 0.00001 2.05648 r22 2.05430 0.00000 -0.00003 0.00006 0.00003 2.05433 r23 2.05611 0.00001 0.00002 -0.00002 0.00000 2.05611 r24 2.05709 0.00000 0.00002 0.00001 0.00003 2.05712 r25 2.05630 0.00000 0.00001 0.00000 0.00001 2.05631 r26 2.04999 0.00000 -0.00007 0.00002 -0.00005 2.04995 r27 2.05704 0.00000 -0.00002 0.00000 -0.00002 2.05702 r28 2.05310 0.00002 0.00003 0.00005 0.00008 2.05318 r29 2.05557 -0.00001 0.00001 -0.00004 -0.00004 2.05553 r30 2.05690 0.00001 0.00001 0.00000 0.00001 2.05691 r31 2.05326 0.00001 -0.00002 0.00003 0.00001 2.05327 r32 2.05451 0.00000 0.00001 -0.00001 0.00000 2.05451 r33 2.05617 0.00000 -0.00001 -0.00001 -0.00002 2.05615 r34 2.05609 -0.00002 -0.00001 -0.00001 -0.00002 2.05607 r35 2.05653 0.00002 0.00001 0.00001 0.00001 2.05654 r36 2.05374 0.00002 0.00003 0.00003 0.00005 2.05379 r37 2.05237 -0.00005 0.00001 -0.00009 -0.00008 2.05228 r38 2.05796 0.00004 -0.00001 0.00003 0.00002 2.05798 r39 2.04036 0.00001 0.00001 0.00002 0.00003 2.04039 r40 2.03731 -0.00002 -0.00001 -0.00002 -0.00003 2.03728 r41 2.03828 0.00001 0.00000 -0.00002 -0.00002 2.03826 a1 2.11896 0.00032 -0.00001 0.00011 0.00011 2.11907 a2 2.08590 0.00009 -0.00002 -0.00007 -0.00009 2.08581 a3 2.12230 -0.00006 0.00003 -0.00006 -0.00003 2.12227 a4 2.10746 0.00025 0.00005 0.00001 0.00006 2.10752 a5 2.11479 0.00015 -0.00033 0.00038 0.00004 2.11483 a6 1.93309 0.00054 -0.00045 0.00143 0.00098 1.93407 a7 1.88667 0.00015 -0.00001 0.00026 0.00026 1.88693 a8 1.88210 -0.00001 0.00018 -0.00036 -0.00018 1.88192 a9 1.95442 -0.00013 -0.00059 0.00037 -0.00022 1.95420 a10 1.97419 0.00029 -0.00005 -0.00013 -0.00018 1.97401 a11 1.90608 -0.00004 0.00046 -0.00086 -0.00040 1.90568 a12 1.85128 0.00007 -0.00003 0.00028 0.00025 1.85153 a13 1.97776 0.00054 0.00038 0.00106 0.00145 1.97921 a14 2.09246 -0.00002 -0.00012 0.00044 0.00032 2.09278 a15 2.07733 -0.00005 0.00003 -0.00020 -0.00017 2.07716 a16 2.12844 -0.00001 0.00000 -0.00019 -0.00020 2.12825 a17 2.03649 0.00000 0.00001 -0.00004 -0.00003 2.03646 a18 2.07362 0.00002 0.00000 0.00002 0.00003 2.07364 a19 1.87823 0.00008 0.00032 0.00031 0.00062 1.87885 a20 1.91238 -0.00003 0.00006 -0.00008 -0.00003 1.91235 a21 1.96767 0.00003 0.00023 -0.00019 0.00004 1.96771 a22 1.95396 -0.00002 -0.00031 0.00014 -0.00017 1.95379 a23 1.91028 -0.00001 -0.00008 -0.00005 -0.00013 1.91015 a24 1.94911 -0.00001 -0.00039 -0.00003 -0.00042 1.94869 a25 1.97702 0.00001 0.00049 0.00007 0.00055 1.97757 a26 1.90577 0.00001 0.00027 -0.00007 0.00020 1.90597 a27 1.96831 -0.00004 -0.00016 -0.00018 -0.00034 1.96797 a28 1.96692 0.00003 -0.00014 0.00028 0.00013 1.96706 a29 1.90419 0.00002 -0.00009 0.00010 0.00001 1.90420 a30 1.97167 -0.00006 -0.00011 -0.00025 -0.00036 1.97131 a31 1.95989 0.00004 0.00016 0.00014 0.00030 1.96019 a32 1.93064 0.00003 0.00012 -0.00002 0.00011 1.93075 a33 1.94965 -0.00010 0.00003 0.00006 0.00009 1.94974 a34 1.95534 -0.00001 -0.00017 -0.00010 -0.00028 1.95506 a35 1.96406 0.00002 -0.00009 -0.00059 -0.00068 1.96337 a36 1.98914 -0.00037 -0.00153 -0.00087 -0.00240 1.98674 a37 1.88433 0.00034 0.00157 0.00141 0.00298 1.88730 a38 1.90611 0.00003 0.00004 0.00010 0.00014 1.90625 a39 1.90050 -0.00003 -0.00002 -0.00008 -0.00010 1.90041 a40 1.90167 0.00003 -0.00001 0.00001 0.00000 1.90167 d1 0.00541 -0.00003 -0.00002 0.00015 0.00013 0.00554 d2 -0.00696 -0.00006 -0.00010 -0.00010 -0.00021 -0.00717 d3 0.00694 0.00001 -0.00015 0.00007 -0.00008 0.00686 d4 3.17637 0.00003 -0.00014 0.00034 0.00020 3.17657 d6 5.71786 -0.00008 -0.00211 0.00399 0.00188 5.71975 d7 3.66655 -0.00002 -0.00186 0.00409 0.00223 3.66878 d8 1.53211 0.00015 -0.00219 0.00450 0.00231 1.53442 d10 3.15943 -0.00010 0.00065 -0.00308 -0.00243 3.15700 d11 1.09379 -0.00054 0.00028 -0.00325 -0.00297 1.09082 d12 5.29641 0.00035 0.00173 -0.00220 -0.00047 5.29594 d13 3.11505 0.00002 -0.00030 -0.00003 -0.00033 3.11472 d14 3.14083 0.00001 0.00025 -0.00009 0.00017 3.14099 d15 3.14650 0.00001 -0.00003 0.00009 0.00007 3.14657 d16 3.13348 -0.00002 -0.00010 -0.00025 -0.00035 3.13314 d17 3.13628 -0.00008 0.00000 -0.00055 -0.00055 3.13573 d18 6.17275 -0.00009 0.00032 -0.00040 -0.00008 6.17267 d19 3.25470 0.00003 -0.00029 0.00124 0.00095 3.25564 d20 1.17393 0.00005 -0.00059 0.00135 0.00076 1.17469 d21 5.32649 -0.00001 -0.00053 0.00124 0.00071 5.32720 d22 3.01529 0.00004 0.00620 -0.00199 0.00421 3.01950 d23 0.94900 0.00006 0.00653 -0.00190 0.00463 0.95363 d24 5.10322 0.00004 0.00648 -0.00197 0.00450 5.10772 d25 3.15245 0.00003 -0.00083 0.00405 0.00321 3.15566 d26 1.07783 -0.00003 -0.00103 0.00408 0.00305 1.08088 d27 5.22141 0.00005 -0.00073 0.00419 0.00346 5.22487 d28 3.29059 -0.00002 -0.00334 0.00044 -0.00290 3.28769 d29 1.21402 -0.00001 -0.00319 0.00057 -0.00262 1.21140 d30 5.36091 -0.00003 -0.00329 0.00063 -0.00266 5.35825 d31 3.12607 0.00000 -0.00450 -0.00008 -0.00457 3.12150 d32 1.04259 -0.00002 -0.00460 -0.00021 -0.00480 1.03779 d33 5.21246 0.00001 -0.00456 -0.00018 -0.00474 5.20772 d34 1.23640 0.00019 0.00131 0.00512 0.00643 1.24282 d35 -0.93067 -0.00010 0.00207 0.00544 0.00752 -0.92315 d36 3.28418 0.00007 0.00228 0.00550 0.00778 3.29197 d37 -1.41436 0.00004 -0.00140 -0.00703 -0.00844 -1.42280 d38 2.77013 0.00003 -0.00146 -0.00729 -0.00875 2.76138 d39 0.69155 0.00003 -0.00138 -0.00721 -0.00859 0.68296 d5 8.12638 0.00040 0.00075 0.00074 0.00149 8.12787 d9 4.18879 0.00670 0.00000 0.00000 0.00000 4.18879 Item Value Threshold Converged? Maximum Force 0.000545 0.002500 YES RMS Force 0.000128 0.001667 YES Maximum Displacement 0.008746 0.010000 YES RMS Displacement 0.002262 0.006667 YES Predicted change in Energy=-4.031705D-06 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! r1 1.3608 -DE/DX = 0.0001 ! ! r2 1.3476 -DE/DX = 0.0 ! ! r3 1.346 -DE/DX = 0.0 ! ! r4 1.3623 -DE/DX = -0.0001 ! ! r5 1.406 -DE/DX = 0.0 ! ! r6 1.4884 -DE/DX = 0.0001 ! ! r7 1.9496 -DE/DX = 0.0 ! ! r8 1.8853 -DE/DX = 0.0 ! ! r9 1.8784 -DE/DX = 0.0 ! ! r10 1.8814 -DE/DX = 0.0 ! ! r11 1.9415 -DE/DX = 0.0 ! ! r12 1.8785 -DE/DX = 0.0 ! ! r13 1.8833 -DE/DX = -0.0001 ! ! r14 1.8844 -DE/DX = 0.0 ! ! r15 1.4944 -DE/DX = 0.0 ! ! r16 1.069 -DE/DX = -0.0001 ! ! r17 1.0693 -DE/DX = 0.0 ! ! r18 1.069 -DE/DX = 0.0 ! ! r19 1.067 -DE/DX = 0.0 ! ! r20 1.0922 -DE/DX = 0.0 ! ! r21 1.0882 -DE/DX = 0.0 ! ! r22 1.0871 -DE/DX = 0.0 ! ! r23 1.088 -DE/DX = 0.0 ! ! r24 1.0886 -DE/DX = 0.0 ! ! r25 1.0881 -DE/DX = 0.0 ! ! r26 1.0848 -DE/DX = 0.0 ! ! r27 1.0885 -DE/DX = 0.0 ! ! r28 1.0865 -DE/DX = 0.0 ! ! r29 1.0878 -DE/DX = 0.0 ! ! r30 1.0885 -DE/DX = 0.0 ! ! r31 1.0865 -DE/DX = 0.0 ! ! r32 1.0872 -DE/DX = 0.0 ! ! r33 1.0881 -DE/DX = 0.0 ! ! r34 1.088 -DE/DX = 0.0 ! ! r35 1.0883 -DE/DX = 0.0 ! ! r36 1.0868 -DE/DX = 0.0 ! ! r37 1.0861 -DE/DX = -0.0001 ! ! r38 1.089 -DE/DX = 0.0 ! ! r39 1.0797 -DE/DX = 0.0 ! ! r40 1.0781 -DE/DX = 0.0 ! ! r41 1.0786 -DE/DX = 0.0 ! ! a1 121.4077 -DE/DX = 0.0003 ! ! a2 119.5131 -DE/DX = 0.0001 ! ! a3 121.599 -DE/DX = -0.0001 ! ! a4 120.7486 -DE/DX = 0.0003 ! ! a5 121.1687 -DE/DX = 0.0002 ! ! a6 110.7577 -DE/DX = 0.0005 ! ! a7 108.0982 -DE/DX = 0.0001 ! ! a8 107.8364 -DE/DX = 0.0 ! ! a9 111.9801 -DE/DX = -0.0001 ! ! a10 113.1126 -DE/DX = 0.0003 ! ! a11 109.2103 -DE/DX = 0.0 ! ! a12 106.0705 -DE/DX = 0.0001 ! ! a13 113.3175 -DE/DX = 0.0005 ! ! a14 119.8893 -DE/DX = 0.0 ! ! a15 119.022 -DE/DX = -0.0001 ! ! a16 121.9508 -DE/DX = 0.0 ! ! a17 116.6823 -DE/DX = 0.0 ! ! a18 118.8094 -DE/DX = 0.0 ! ! a19 107.6144 -DE/DX = 0.0001 ! ! a20 109.5713 -DE/DX = 0.0 ! ! a21 112.7394 -DE/DX = 0.0 ! ! a22 111.9535 -DE/DX = 0.0 ! ! a23 109.4508 -DE/DX = 0.0 ! ! a24 111.6757 -DE/DX = 0.0 ! ! a25 113.2751 -DE/DX = 0.0 ! ! a26 109.1924 -DE/DX = 0.0 ! ! a27 112.7757 -DE/DX = 0.0 ! ! a28 112.6963 -DE/DX = 0.0 ! ! a29 109.102 -DE/DX = 0.0 ! ! a30 112.9683 -DE/DX = -0.0001 ! ! a31 112.2934 -DE/DX = 0.0 ! ! a32 110.6176 -DE/DX = 0.0 ! ! a33 111.7067 -DE/DX = -0.0001 ! ! a34 112.0326 -DE/DX = 0.0 ! ! a35 112.5321 -DE/DX = 0.0 ! ! a36 113.9695 -DE/DX = -0.0004 ! ! a37 107.9639 -DE/DX = 0.0003 ! ! a38 109.2121 -DE/DX = 0.0 ! ! a39 108.8908 -DE/DX = 0.0 ! ! a40 108.9577 -DE/DX = 0.0 ! ! d1 0.3098 -DE/DX = 0.0 ! ! d2 -0.3991 -DE/DX = -0.0001 ! ! d3 0.3975 -DE/DX = 0.0 ! ! d4 181.9925 -DE/DX = 0.0 ! ! d6 327.6095 -DE/DX = -0.0001 ! ! d7 210.0778 -DE/DX = 0.0 ! ! d8 87.7834 -DE/DX = 0.0001 ! ! d10 181.0221 -DE/DX = -0.0001 ! ! d11 62.6696 -DE/DX = -0.0005 ! ! d12 303.4619 -DE/DX = 0.0003 ! ! d13 178.4792 -DE/DX = 0.0 ! ! d14 179.9562 -DE/DX = 0.0 ! ! d15 180.2814 -DE/DX = 0.0 ! ! d16 179.5353 -DE/DX = 0.0 ! ! d17 179.6956 -DE/DX = -0.0001 ! ! d18 353.6722 -DE/DX = -0.0001 ! ! d19 186.4803 -DE/DX = 0.0 ! ! d20 67.261 -DE/DX = 0.0 ! ! d21 305.1854 -DE/DX = 0.0 ! ! d22 172.7635 -DE/DX = 0.0 ! ! d23 54.3738 -DE/DX = 0.0001 ! ! d24 292.393 -DE/DX = 0.0 ! ! d25 180.6221 -DE/DX = 0.0 ! ! d26 61.7551 -DE/DX = 0.0 ! ! d27 299.1646 -DE/DX = 0.0001 ! ! d28 188.537 -DE/DX = 0.0 ! ! d29 69.558 -DE/DX = 0.0 ! ! d30 307.1575 -DE/DX = 0.0 ! ! d31 179.1109 -DE/DX = 0.0 ! ! d32 59.7362 -DE/DX = 0.0 ! ! d33 298.652 -DE/DX = 0.0 ! ! d34 70.8403 -DE/DX = 0.0002 ! ! d35 -53.3232 -DE/DX = -0.0001 ! ! d36 188.1699 -DE/DX = 0.0001 ! ! d37 -81.037 -DE/DX = 0.0 ! ! d38 158.7166 -DE/DX = 0.0 ! ! d39 39.6227 -DE/DX = 0.0 ! ! d5 465.6071 -DE/DX = 0.0004 ! ! d9 240.0 -DE/DX = 0.0067 ! ------------------------------------------------------------------------ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.360763( 1) 3 3 N 2 1.347647( 2) 1 121.408( 42) 4 4 C 3 1.345952( 3) 2 119.513( 43) 1 0.310( 82) 0 5 5 C 4 1.362300( 4) 3 121.599( 44) 2 -0.399( 83) 0 6 6 C 1 1.406041( 5) 2 120.749( 45) 3 0.397( 84) 0 7 7 C 6 1.488441( 6) 1 121.169( 46) 2 181.993( 85) 0 8 8 Si 7 1.949623( 7) 6 110.758( 47) 1 465.607( 86) 0 9 9 C 8 1.885273( 8) 7 108.098( 48) 6 327.609( 87) 0 10 10 C 8 1.878416( 9) 7 107.836( 49) 6 210.078( 88) 0 11 11 C 8 1.881422( 10) 7 111.980( 50) 6 87.783( 89) 0 12 12 Si 7 1.941456( 11) 6 113.113( 51) 1 255.000( 90) 0 13 13 C 12 1.878498( 12) 7 109.210( 52) 6 181.022( 91) 0 14 14 C 12 1.883349( 13) 7 106.071( 53) 6 62.670( 92) 0 15 15 C 12 1.884405( 14) 7 113.317( 54) 6 303.462( 93) 0 16 16 C 3 1.494390( 15) 2 119.889( 55) 1 178.479( 94) 0 17 17 H 1 1.069010( 16) 2 119.022( 56) 3 179.956( 95) 0 18 18 H 2 1.069290( 17) 1 121.951( 57) 6 180.281( 96) 0 19 19 H 4 1.069014( 18) 3 116.682( 58) 2 179.535( 97) 0 20 20 H 5 1.067034( 19) 4 118.809( 59) 3 179.696( 98) 0 21 21 H 7 1.092224( 20) 6 107.614( 60) 1 353.672( 99) 0 22 22 H 9 1.088236( 21) 8 109.571( 61) 7 186.480(100) 0 23 23 H 9 1.087089( 22) 8 112.739( 62) 7 67.261(101) 0 24 24 H 9 1.088046( 23) 8 111.954( 63) 7 305.185(102) 0 25 25 H 10 1.088567( 24) 8 109.451( 64) 7 172.764(103) 0 26 26 H 10 1.088149( 25) 8 111.676( 65) 7 54.374(104) 0 27 27 H 10 1.084809( 26) 8 113.275( 66) 7 292.393(105) 0 28 28 H 11 1.088538( 27) 8 109.192( 67) 7 180.622(106) 0 29 29 H 11 1.086452( 28) 8 112.776( 68) 7 61.755(107) 0 30 30 H 11 1.087761( 29) 8 112.696( 69) 7 299.165(108) 0 31 31 H 13 1.088466( 30) 12 109.102( 70) 7 188.537(109) 0 32 32 H 13 1.086537( 31) 12 112.968( 71) 7 69.558(110) 0 33 33 H 13 1.087198( 32) 12 112.293( 72) 7 307.158(111) 0 34 34 H 14 1.088077( 33) 12 110.618( 73) 7 179.111(112) 0 35 35 H 14 1.088036( 34) 12 111.707( 74) 7 59.736(113) 0 36 36 H 14 1.088269( 35) 12 112.033( 75) 7 298.652(114) 0 37 37 H 15 1.086791( 36) 12 112.532( 76) 7 70.840(115) 0 38 38 H 15 1.086066( 37) 12 113.969( 77) 7 -53.323(116) 0 39 39 H 15 1.089025( 38) 12 107.964( 78) 7 188.170(117) 0 40 40 H 16 1.079714( 39) 3 109.212( 79) 2 -81.037(118) 0 41 41 H 16 1.078097( 40) 3 108.891( 80) 2 158.717(119) 0 42 42 H 16 1.078612( 41) 3 108.958( 81) 2 39.623(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.360763 3 7 0 1.150190 0.000000 2.063056 4 6 0 2.326474 0.006334 1.408913 5 6 0 2.386395 0.004703 0.047933 6 6 0 1.208349 -0.008383 -0.718868 7 6 0 1.219964 0.035819 -2.206608 8 14 0 1.759054 1.798640 -2.841329 9 6 0 1.149088 3.079823 -1.600053 10 6 0 0.912016 2.100171 -4.490588 11 6 0 3.627209 1.945797 -3.008937 12 14 0 1.645292 -1.676555 -3.016622 13 6 0 1.660671 -1.489375 -4.885708 14 6 0 0.267434 -2.853080 -2.502518 15 6 0 3.293065 -2.385827 -2.439770 16 6 0 1.110829 0.034386 3.556531 17 1 0 -0.934778 -0.000714 -0.518625 18 1 0 -0.907293 0.001839 1.926622 19 1 0 3.210195 0.013796 2.010389 20 1 0 3.343009 0.014909 -0.424662 21 1 0 0.185384 -0.043220 -2.547707 22 1 0 1.335833 4.079763 -1.986710 23 1 0 1.653772 3.008173 -0.639885 24 1 0 0.078303 2.998826 -1.424828 25 1 0 1.091349 3.125867 -4.808022 26 1 0 -0.166123 1.972017 -4.418053 27 1 0 1.271180 1.450919 -5.281969 28 1 0 3.877734 2.947267 -3.354208 29 1 0 4.041048 1.247231 -3.730824 30 1 0 4.146185 1.799426 -2.064235 31 1 0 1.748041 -2.473908 -5.341581 32 1 0 2.496507 -0.895663 -5.245498 33 1 0 0.744475 -1.041844 -5.262934 34 1 0 0.425638 -3.839783 -2.932984 35 1 0 -0.706082 -2.505519 -2.842062 36 1 0 0.218462 -2.977291 -1.422470 37 1 0 3.261866 -2.725552 -1.407913 38 1 0 4.130998 -1.704415 -2.554169 39 1 0 3.513361 -3.261517 -3.048549 40 1 0 0.956624 1.051439 3.884565 41 1 0 2.046552 -0.340273 3.939083 42 1 0 0.307202 -0.597482 3.900522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360763 0.000000 3 N 2.362019 1.347647 0.000000 4 C 2.719845 2.326981 1.345952 0.000000 5 C 2.386881 2.723679 2.364095 1.362300 0.000000 6 C 1.406041 2.405212 2.782544 2.403721 1.405683 7 C 2.521649 3.770375 4.270383 3.781167 2.538598 8 Si 3.795067 4.897649 5.259165 4.647460 3.458266 9 C 3.655938 4.424042 4.785778 4.459422 3.701776 10 C 5.040622 6.283375 6.886050 6.417862 5.211808 11 C 5.098674 6.003087 5.970499 4.997082 3.827783 12 Si 3.823327 4.967829 5.372065 4.783460 3.573144 13 C 5.370867 6.632833 7.124896 6.504052 5.205742 14 C 3.804495 4.810044 5.455619 5.264521 4.377410 15 C 4.742249 5.566013 5.528066 4.633475 3.567260 16 C 3.726129 2.461000 1.494390 2.467963 3.733391 17 H 1.069010 2.099026 3.318459 3.788301 3.369155 18 H 2.129567 1.069290 2.062003 3.274950 3.791815 19 H 3.787770 3.275295 2.060724 1.069014 2.128371 20 H 3.369907 3.789944 3.316235 2.096524 1.067034 21 H 2.554808 3.913103 4.710822 4.499062 3.403541 22 H 4.730320 5.443757 5.751481 5.394854 4.674352 23 H 3.491922 3.973243 4.075364 3.696098 3.167122 24 H 3.321028 4.093728 4.723053 4.694611 4.057226 25 H 5.837736 7.001143 7.548921 7.064510 5.916004 26 H 4.841037 6.108287 6.901181 6.635547 5.507331 27 H 5.623190 6.917150 7.487937 6.925921 5.634102 28 H 5.913875 6.778950 6.743339 5.808856 4.738917 29 H 5.639566 6.618906 6.594064 5.558460 4.308219 30 H 4.968888 5.670925 5.408183 4.311529 3.283161 31 H 6.140713 7.355086 7.829833 7.214939 5.966395 32 H 5.877925 7.118809 7.485301 6.717417 5.370586 33 H 5.416470 6.746336 7.410814 6.936493 5.656542 34 H 4.850514 5.775929 6.342658 6.103922 5.245045 35 H 3.854023 4.943674 5.812362 5.794531 4.921046 36 H 3.306873 4.081467 4.677741 4.621954 3.969169 37 H 4.477792 5.072866 4.892385 4.033940 3.215623 38 H 5.147228 5.941117 5.754043 4.678567 3.568705 39 H 5.681096 6.513312 6.507732 5.653010 4.639660 40 H 4.136484 2.896589 2.112081 3.016221 4.226068 41 H 4.452026 3.309364 2.106829 2.569096 3.921167 42 H 3.957958 2.627115 2.108055 3.263460 4.419063 6 7 8 9 10 6 C 0.000000 7 C 1.488441 0.000000 8 Si 2.841382 1.949623 0.000000 9 C 3.212011 3.104656 1.885273 0.000000 10 C 4.331245 3.094018 1.878416 3.061227 0.000000 11 C 3.861880 3.175937 1.881422 3.067906 3.096997 12 Si 2.872871 1.941456 3.481473 4.987586 4.119943 13 C 4.445277 3.114164 3.873010 5.651090 3.688013 14 C 3.486980 3.056242 4.896757 6.065566 5.376114 15 C 3.599969 3.196323 4.474841 5.930859 5.477173 16 C 4.276725 5.764172 6.668239 5.988865 8.310422 17 H 2.152476 2.737432 3.986147 3.873202 4.858071 18 H 3.387428 4.648652 5.750762 5.112742 6.992386 19 H 3.384778 4.663106 5.369418 5.165653 7.203977 20 H 2.154965 2.771839 3.395717 3.948232 5.175887 21 H 2.095787 1.092224 2.440309 3.402965 2.982768 22 H 4.282127 4.051576 2.472451 1.088236 3.219909 23 H 3.050287 3.387875 2.514043 1.087089 4.025243 24 H 3.289178 3.270165 2.504366 1.088046 3.301748 25 H 5.153483 4.041324 2.464800 3.208819 1.088567 26 H 4.415328 3.249706 2.494479 3.301233 1.088149 27 H 4.791179 3.385703 2.513097 4.027995 1.084809 28 H 4.775615 4.105759 2.463978 3.246558 3.287007 29 H 4.321183 3.427721 2.510527 4.032618 3.331004 30 H 3.702575 3.419554 2.510432 3.292031 4.054317 31 H 5.266835 4.050389 4.950358 6.723221 4.727084 32 H 4.789258 3.425211 3.685530 5.559613 3.472106 33 H 4.683135 3.275451 3.868060 5.528882 3.239883 34 H 4.493836 4.022296 5.794671 7.083856 6.160011 35 H 3.795877 3.251439 4.960109 6.015005 5.152500 36 H 3.207701 3.270582 5.214988 6.130760 5.972853 37 H 3.474870 3.525967 4.978096 6.180868 6.189691 38 H 3.845351 3.409300 4.240280 5.717609 5.346628 39 H 4.617723 4.103774 5.359639 6.921020 6.131408 40 H 4.730559 6.180875 6.814680 5.850847 8.440676 41 H 4.744391 6.212423 7.115588 6.571493 8.848858 42 H 4.743192 6.207354 7.300811 6.669908 8.834809 11 12 13 14 15 11 C 0.000000 12 Si 4.129103 0.000000 13 C 4.380633 1.878498 0.000000 14 C 5.879947 1.883349 3.079026 0.000000 15 C 4.381617 1.884405 3.074240 3.062141 0.000000 16 C 7.286359 6.813172 8.596253 6.764676 6.824603 17 H 5.549981 3.962978 5.293759 3.676565 5.220557 18 H 6.978569 5.811055 7.431420 5.398872 6.512245 19 H 5.394456 5.529652 7.226112 6.102880 5.056577 20 H 3.238453 3.530093 4.999407 4.690630 3.134754 21 H 4.001885 2.240312 3.119950 2.811420 3.893217 22 H 3.293807 5.855911 6.286892 7.033623 6.770515 23 H 3.261212 5.253155 6.185063 6.304413 5.917948 24 H 4.026537 5.181549 5.884346 5.953317 6.352896 25 H 3.325636 5.155505 4.650873 6.460804 6.390222 26 H 4.046685 4.307820 3.941714 5.209492 5.905115 27 H 3.310960 3.879801 2.992333 5.220849 5.185242 28 H 1.088538 5.145629 5.190824 6.885032 5.442419 29 H 1.086452 3.846851 3.806438 5.706264 3.927520 30 H 1.087761 4.386794 4.995469 6.073106 4.287795 31 H 5.339128 2.460033 1.088466 3.224322 3.288672 32 H 3.788745 2.510428 1.086537 4.040320 3.275241 33 H 4.724051 2.502048 1.087198 3.335872 4.033839 34 H 6.612773 2.484774 3.295885 1.088077 3.252597 35 H 6.214457 2.499322 3.287941 1.088036 4.021112 36 H 6.194613 2.503812 4.035824 1.088269 3.292098 37 H 4.951592 2.510309 4.023309 3.190775 1.086791 38 H 3.712771 2.528512 3.403649 4.031033 1.086066 39 H 5.208710 2.450062 3.154061 3.316777 1.089025 40 H 7.446628 7.452690 9.158008 7.517651 7.567758 41 H 7.483286 7.094257 8.907653 7.139585 6.813798 42 H 8.076592 7.127536 8.934495 6.788830 7.232763 16 17 18 19 20 16 C 0.000000 17 H 4.559895 0.000000 18 H 2.594317 2.445403 0.000000 19 H 2.607358 4.855608 4.118358 0.000000 20 H 4.564308 4.278848 4.857343 2.438670 0.000000 21 H 6.174479 2.318133 4.606038 5.470737 3.805430 22 H 6.866092 4.895022 6.080728 6.001842 4.794976 23 H 5.171857 3.970982 4.709996 4.291002 3.443759 24 H 5.887950 3.293141 4.602777 5.524479 4.534579 25 H 8.917588 5.681517 7.688274 7.788788 5.827683 26 H 8.305360 4.437120 6.684747 7.520573 5.664932 27 H 8.952729 5.446369 7.668727 7.681379 5.472480 28 H 7.993682 6.315964 7.710979 6.150590 4.179342 29 H 7.947497 6.052639 7.618647 5.930700 3.596746 30 H 6.627349 5.607638 6.685499 4.546109 2.552997 31 H 9.266821 6.047736 8.124463 7.897976 5.737092 32 H 8.958839 5.909144 7.989410 7.347405 4.978571 33 H 8.892437 5.139290 7.450324 7.752120 5.592672 34 H 7.588970 4.734797 6.336444 6.858626 5.446226 35 H 7.119991 3.424136 5.391444 6.725359 5.347104 36 H 5.887017 3.317666 4.621575 5.448081 4.439783 37 H 6.073707 5.082066 5.994971 4.380809 2.912644 38 H 7.034593 5.719102 6.955082 4.963397 2.848122 39 H 7.762874 6.067890 7.412422 6.034272 4.201044 40 H 1.079714 4.906375 2.899895 3.109312 5.033752 41 H 1.078097 5.373527 3.590577 2.280195 4.566095 42 H 1.078612 4.628986 2.393839 3.517618 5.319621 21 22 23 24 25 21 H 0.000000 22 H 4.317088 0.000000 23 H 3.886766 1.750236 0.000000 24 H 3.244437 1.750862 1.760206 0.000000 25 H 3.996613 2.988226 4.207557 3.533894 0.000000 26 H 2.771811 3.551041 4.319744 3.173874 1.750623 27 H 3.299636 4.215891 4.911249 4.323946 1.749976 28 H 4.819430 3.100623 3.509596 4.261554 3.147922 29 H 4.234523 4.287582 4.284146 4.908060 3.659283 30 H 4.395115 3.619948 3.114798 4.288947 4.315071 31 H 4.019437 7.373987 7.222745 6.933959 5.663339 32 H 3.653221 6.059846 6.096049 5.967602 4.282354 33 H 2.946573 6.108536 6.213054 5.612651 4.206790 34 H 3.823617 8.027646 7.325375 7.011544 7.244254 35 H 2.635198 6.947444 6.388998 5.737737 6.229628 36 H 3.142613 7.167209 6.204702 5.977761 7.033664 37 H 4.237780 7.096261 6.004285 6.550104 7.107109 38 H 4.281060 6.449161 5.657705 6.310327 6.136036 39 H 4.656577 7.730687 6.969129 7.323113 7.054117 40 H 6.570176 6.617130 4.978501 5.723060 8.937699 41 H 6.755044 7.426766 5.686239 6.617789 9.457187 42 H 6.473152 7.589084 5.952252 6.430022 9.503524 26 27 28 29 30 26 H 0.000000 27 H 1.756056 0.000000 28 H 4.293676 3.570637 0.000000 29 H 4.324105 3.181150 1.748894 0.000000 30 H 4.915918 4.329080 1.747465 1.758833 0.000000 31 H 4.927796 3.954139 6.154216 4.658250 5.895208 32 H 3.999732 2.647490 4.500320 3.044970 4.483903 33 H 3.259811 2.547871 5.419737 4.295884 5.465906 34 H 6.027655 5.850145 7.626168 6.291697 6.811598 35 H 4.777408 5.051348 7.141886 6.116231 6.533151 36 H 5.798023 5.967662 7.226497 6.147133 6.217386 37 H 6.548222 6.034406 6.028950 4.667553 4.657060 38 H 5.954449 5.057231 4.726769 3.178809 3.537961 39 H 6.542478 5.676495 6.226973 4.590508 5.194468 40 H 8.428611 9.180625 8.032863 8.218647 6.791244 41 H 8.948985 9.425358 8.206902 8.082429 6.710186 42 H 8.719235 9.457449 8.828650 8.693792 7.487408 31 32 33 34 35 31 H 0.000000 32 H 1.749368 0.000000 33 H 1.750467 1.758206 0.000000 34 H 3.068502 4.278324 3.654967 0.000000 35 H 3.503043 4.315636 3.179163 1.751946 0.000000 36 H 4.237032 4.913064 4.332644 1.751704 1.758577 37 H 4.222409 4.319876 4.902378 3.407571 4.224903 38 H 3.747034 3.250983 4.386906 4.293365 4.911414 39 H 2.999113 3.384943 4.182963 3.143530 4.291604 40 H 9.908389 9.461527 9.386350 8.407435 7.788713 41 H 9.527446 9.212353 9.320124 7.880306 7.632117 42 H 9.540097 9.409126 9.184639 7.564611 7.080239 36 37 38 39 40 36 H 0.000000 37 H 3.053832 0.000000 38 H 4.267187 1.764090 0.000000 39 H 3.685278 1.744189 1.746555 0.000000 40 H 6.703742 6.898560 7.689517 8.556083 0.000000 41 H 6.248362 5.979708 6.954719 7.714415 1.768552 42 H 5.831433 6.437251 7.583519 8.103464 1.772271 41 42 41 H 0.000000 42 H 1.758688 0.000000 Interatomic angles: C1-C2-N3=121.4077 C2-N3-C4=119.5131 N3-C4-C5=121.599 C2-C1-C6=120.7486 C1-C6-C7=121.1687 C6-C7-Si8=110.7577 C7-Si8-C9=108.0982 C7-Si8-C10=107.8364 C9-Si8-C10=108.8505 C7-Si8-C11=111.9801 C9-Si8-C11=109.0724 C10-Si8-C11=110.9148 C6-C7-Si12=113.1126 Si8-C7-Si12=126.9479 C7-Si12-C13=109.2103 C7-Si12-C14=106.0705 C13-Si12-C14=109.8673 C7-Si12-C15=113.3175 C13-Si12-C15=109.5683 C14-Si12-C15=108.7257 C2-N3-C16=119.8893 C4-N3-C16=120.572 C2-C1-H17=119.022 C6-C1-H17=120.228 C1-C2-H18=121.9508 N3-C2-H18=116.6413 N3-C4-H19=116.6823 C5-C4-H19=121.7186 C4-C5-H20=118.8094 C6-C7-H21=107.6144 Si8-C7-H21=103.0427 Si12-C7-H21= 90.7673 Si8-C9-H22=109.5713 Si8-C9-H23=112.7394 H22-C9-H23=107.1406 Si8-C9-H24=111.9535 H22-C9-H24=107.1278 H23-C9-H24=108.0434 Si8-C10-H25=109.4508 Si8-C10-H26=111.6757 H25-C10-H26=107.0757 Si8-C10-H27=113.2751 H25-C10-H27=107.2567 H26-C10-H27=107.8293 Si8-C11-H28=109.1924 Si8-C11-H29=112.7757 H28-C11-H29=107.0454 Si8-C11-H30=112.6963 H28-C11-H30=106.826 H29-C11-H30=107.9872 Si12-C13-H31=109.102 Si12-C13-H32=112.9683 H31-C13-H32=107.0865 Si12-C13-H33=112.2934 H31-C13-H33=107.1369 H32-C13-H33=107.9657 Si12-C14-H34=110.6176 Si12-C14-H35=111.7067 H34-C14-H35=107.2361 Si12-C14-H36=112.0326 H34-C14-H36=107.1979 H35-C14-H36=107.8129 Si12-C15-H37=112.5321 Si12-C15-H38=113.9695 H37-C15-H38=108.5592 Si12-C15-H39=107.9639 H37-C15-H39=106.571 H38-C15-H39=106.8311 N3-C16-H40=109.2121 N3-C16-H41=108.8908 H40-C16-H41=110.0905 N3-C16-H42=108.9577 H40-C16-H42=110.3966 H41-C16-H42=109.2637 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.650157 -0.135503 -1.335997 2 6 0 -3.001211 -0.155629 -1.174983 3 7 0 -3.563323 -0.111996 0.049059 4 6 0 -2.775740 -0.040751 1.138198 5 6 0 -1.417396 -0.019437 1.036670 6 6 0 -0.794245 -0.076494 -0.222048 7 6 0 0.683350 -0.009796 -0.388550 8 14 0 1.341237 1.785593 -0.008036 9 6 0 0.011219 3.018215 -0.523737 10 6 0 2.873085 2.071368 -1.056951 11 6 0 1.724216 2.022789 1.818659 12 14 0 1.572207 -1.688138 0.014383 13 6 0 3.425977 -1.472819 -0.199926 14 6 0 0.923645 -2.935550 -1.238747 15 6 0 1.207462 -2.327692 1.749005 16 6 0 -5.051463 -0.101589 0.185188 17 1 0 -1.245072 -0.172449 -2.324595 18 1 0 -3.669693 -0.204773 -2.008108 19 1 0 -3.269221 -0.000689 2.085649 20 1 0 -0.835960 0.042674 1.929215 21 1 0 0.902031 -0.132284 -1.451625 22 1 0 0.396836 4.031432 -0.429135 23 1 0 -0.881338 2.956155 0.093719 24 1 0 -0.286955 2.884436 -1.561543 25 1 0 3.188581 3.108938 -0.962666 26 1 0 2.676958 1.891662 -2.112085 27 1 0 3.714162 1.451477 -0.765170 28 1 0 2.076207 3.039916 1.981357 29 1 0 2.503716 1.355183 2.175113 30 1 0 0.850204 1.886997 2.451816 31 1 0 3.908780 -2.445311 -0.123003 32 1 0 3.869417 -0.835250 0.559964 33 1 0 3.683788 -1.063281 -1.173482 34 1 0 1.389591 -3.907260 -1.088455 35 1 0 1.139330 -2.629111 -2.260215 36 1 0 -0.151938 -3.077884 -1.153950 37 1 0 0.186174 -2.683732 1.855404 38 1 0 1.405735 -1.606061 2.536074 39 1 0 1.855500 -3.182970 1.934807 40 1 0 -5.415851 0.902136 0.025380 41 1 0 -5.313741 -0.437505 1.175473 42 1 0 -5.474659 -0.775521 -0.542909 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5326240 0.3083853 0.2419217 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1419.5809551688 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.67449449 A.U. after 16 cycles Convg = 0.5736D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000346176 -0.003152491 -0.000071559 2 6 0.000109786 -0.000162094 0.000796529 3 7 -0.000156848 0.000081079 -0.000572704 4 6 0.000080659 0.000081196 0.000467532 5 6 -0.000597468 -0.000888808 -0.002087936 6 6 -0.002042186 0.002768039 0.001373565 7 6 -0.007431821 -0.006256722 -0.003016736 8 14 0.004201512 -0.005737423 -0.003150683 9 6 -0.000579946 -0.001014645 0.000622900 10 6 -0.000414766 0.000306130 0.000261914 11 6 -0.000392121 0.000423443 0.000564103 12 14 0.015561784 0.000733663 -0.000517695 13 6 -0.002044642 0.000220613 0.000231386 14 6 -0.000689466 0.002076502 0.001270550 15 6 -0.001531520 -0.001584989 -0.000666081 16 6 0.000023038 0.000027271 0.000146596 17 1 0.000129352 0.000224986 0.000075125 18 1 0.000002263 0.000028707 0.000034830 19 1 -0.000021323 -0.000091050 -0.000021087 20 1 0.000804590 -0.000835671 -0.001273800 21 1 -0.007184110 0.011939851 0.005245887 22 1 0.000152259 -0.000243561 -0.000285504 23 1 -0.000009561 0.000137372 -0.000003292 24 1 -0.000033845 0.000119465 0.000078739 25 1 -0.000039746 -0.000045812 -0.000084398 26 1 -0.000109336 0.000130204 -0.000125000 27 1 0.000547244 -0.000361561 0.000026417 28 1 0.000471342 0.000098972 0.000001654 29 1 -0.000360191 -0.001102661 -0.000170478 30 1 0.000117705 -0.000169489 0.000045318 31 1 -0.000076266 -0.000054346 -0.000008603 32 1 0.000353071 0.000598213 0.000809870 33 1 0.000044373 -0.000188769 -0.000548706 34 1 0.000500674 0.000575309 -0.000212375 35 1 -0.000530258 -0.000562576 -0.000171824 36 1 -0.000020074 -0.000314615 -0.000044280 37 1 0.000152386 0.000983006 0.000945936 38 1 -0.000236894 0.001573982 -0.000202504 39 1 0.000927328 -0.000379730 0.000298485 40 1 -0.000019524 0.000000210 -0.000013899 41 1 -0.000005356 0.000023182 -0.000042308 42 1 0.000001727 -0.000004384 -0.000005887 ------------------------------------------------------------------- Cartesian Forces: Max 0.015561784 RMS 0.002343065 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.002572( 1) 3 N 2 -0.001680( 2) 1 -0.015190( 42) 4 C 3 0.001642( 3) 2 -0.007588( 43) 1 -0.009192( 82) 0 5 C 4 0.003370( 4) 3 -0.001467( 44) 2 -0.003698( 83) 0 6 C 1 -0.001940( 5) 2 -0.015823( 45) 3 -0.009541( 84) 0 7 C 6 -0.001128( 6) 1 0.011074( 46) 2 -0.004291( 85) 0 8 Si 7 -0.005041( 7) 6 0.013656( 47) 1 0.022119( 86) 0 9 C 8 -0.000256( 8) 7 -0.002955( 48) 6 -0.000400( 87) 0 10 C 8 -0.000057( 9) 7 -0.000197( 49) 6 -0.001014( 88) 0 11 C 8 -0.000260( 10) 7 -0.005037( 50) 6 0.000391( 89) 0 12 Si 7 -0.001018( 11) 6 -0.005783( 51) 1 -0.046331( 90) 0 13 C 12 -0.000438( 12) 7 -0.003681( 52) 6 -0.003125( 91) 0 14 C 12 -0.000338( 13) 7 -0.004669( 53) 6 0.000027( 92) 0 15 C 12 -0.000710( 14) 7 -0.007078( 54) 6 -0.001028( 93) 0 16 C 3 0.000086( 15) 2 0.000049( 55) 1 -0.000068( 94) 0 17 H 1 -0.000150( 16) 2 -0.000006( 56) 3 0.000397( 95) 0 18 H 2 0.000017( 17) 1 0.000062( 57) 6 -0.000049( 96) 0 19 H 4 -0.000030( 18) 3 0.000011( 58) 2 0.000164( 97) 0 20 H 5 0.001278( 19) 4 0.001596( 59) 3 0.001489( 98) 0 21 H 7 0.004303( 20) 6 -0.013528( 60) 1 0.024901( 99) 0 22 H 9 -0.000096( 21) 8 -0.000809( 61) 7 -0.000021( 100) 0 23 H 9 -0.000016( 22) 8 0.000224( 62) 7 0.000156( 101) 0 24 H 9 0.000037( 23) 8 0.000288( 63) 7 -0.000045( 102) 0 25 H 10 -0.000025( 24) 8 0.000203( 64) 7 0.000041( 103) 0 26 H 10 0.000085( 25) 8 0.000329( 65) 7 0.000207( 104) 0 27 H 10 0.000378( 26) 8 -0.001066( 66) 7 -0.000250( 105) 0 28 H 11 0.000199( 27) 8 0.000893( 67) 7 0.000118( 106) 0 29 H 11 0.000685( 28) 8 -0.001545( 68) 7 -0.001102( 107) 0 30 H 11 0.000118( 29) 8 0.000120( 69) 7 0.000313( 108) 0 31 H 13 0.000047( 30) 12 -0.000028( 70) 7 0.000157( 109) 0 32 H 13 0.000330( 31) 12 -0.001945( 71) 7 -0.000687( 110) 0 33 H 13 0.000075( 32) 12 0.001108( 72) 7 -0.000391( 111) 0 34 H 14 -0.000365( 33) 12 -0.001439( 73) 7 -0.000116( 112) 0 35 H 14 0.000348( 34) 12 0.001247( 74) 7 0.000709( 113) 0 36 H 14 -0.000007( 35) 12 0.000448( 75) 7 -0.000443( 114) 0 37 H 15 0.000586( 36) 12 -0.000382( 76) 7 -0.002328( 115) 0 38 H 15 0.000826( 37) 12 -0.002689( 77) 7 0.000786( 116) 0 39 H 15 0.000326( 38) 12 0.002044( 78) 7 0.000056( 117) 0 40 H 16 -0.000001( 39) 3 -0.000028( 79) 2 0.000038( 118) 0 41 H 16 -0.000028( 40) 3 -0.000070( 80) 2 0.000038( 119) 0 42 H 16 -0.000001( 41) 3 -0.000013( 81) 2 0.000008( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.046331087 RMS 0.006310977 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 130 on scan point 13 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00202 0.00306 0.00530 0.00676 0.00771 Eigenvalues --- 0.00895 0.01432 0.02230 0.03598 0.04104 Eigenvalues --- 0.05211 0.06778 0.07673 0.07748 0.07862 Eigenvalues --- 0.08012 0.08075 0.08206 0.08275 0.08539 Eigenvalues --- 0.08963 0.09026 0.09204 0.09374 0.09701 Eigenvalues --- 0.10337 0.10725 0.13058 0.13193 0.16087 Eigenvalues --- 0.16941 0.17750 0.17838 0.18322 0.18688 Eigenvalues --- 0.18755 0.19385 0.19642 0.19912 0.20098 Eigenvalues --- 0.20561 0.21109 0.21428 0.21812 0.22350 Eigenvalues --- 0.23120 0.24357 0.26419 0.28200 0.28448 Eigenvalues --- 0.29911 0.30127 0.30271 0.30690 0.31167 Eigenvalues --- 0.31475 0.31670 0.31745 0.32325 0.32567 Eigenvalues --- 0.32776 0.33114 0.33264 0.33674 0.33820 Eigenvalues --- 0.33997 0.34083 0.34222 0.34846 0.35100 Eigenvalues --- 0.35140 0.36094 0.36132 0.36404 0.37621 Eigenvalues --- 0.38105 0.38336 0.38369 0.38407 0.38418 Eigenvalues --- 0.38456 0.38504 0.38528 0.38585 0.38615 Eigenvalues --- 0.38675 0.38759 0.38990 0.39201 0.39289 Eigenvalues --- 0.39478 0.39563 0.39887 0.40287 0.40639 Eigenvalues --- 0.40816 0.41167 0.41248 0.41316 0.41613 Eigenvalues --- 0.42717 0.43791 0.44905 0.46697 0.47273 Eigenvalues --- 0.49210 0.50038 0.51844 0.54339 0.56259 Eigenvalues --- 0.58869 0.61755 0.67891 0.76340 0.83789 Eigenvalues --- 0.98643 2.12225 3.47291 24.156271000.00000 RFO step: Lambda=-1.00079958D-02. Linear search not attempted -- first point. Maximum step size ( 0.200) exceeded in Quadratic search. -- Step size scaled by 0.664 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57147 -0.00257 0.00000 0.00108 0.00108 2.57255 r2 2.54668 -0.00168 0.00000 -0.00097 -0.00097 2.54571 r3 2.54348 0.00164 0.00000 0.00174 0.00174 2.54522 r4 2.57437 0.00337 0.00000 -0.00136 -0.00136 2.57301 r5 2.65703 -0.00194 0.00000 -0.00165 -0.00165 2.65538 r6 2.81275 -0.00113 0.00000 -0.00326 -0.00326 2.80948 r7 3.68425 -0.00504 0.00000 -0.00753 -0.00753 3.67672 r8 3.56265 -0.00026 0.00000 -0.00046 -0.00046 3.56219 r9 3.54969 -0.00006 0.00000 -0.00011 -0.00011 3.54958 r10 3.55537 -0.00026 0.00000 0.00031 0.00031 3.55569 r11 3.66882 -0.00102 0.00000 0.00224 0.00224 3.67106 r12 3.54985 -0.00044 0.00000 -0.00145 -0.00145 3.54840 r13 3.55901 -0.00034 0.00000 0.00000 0.00000 3.55902 r14 3.56101 -0.00071 0.00000 -0.00240 -0.00240 3.55861 r15 2.82399 0.00009 0.00000 0.00014 0.00014 2.82413 r16 2.02014 -0.00015 0.00000 0.00054 0.00054 2.02068 r17 2.02066 0.00002 0.00000 -0.00002 -0.00002 2.02065 r18 2.02014 -0.00003 0.00000 -0.00001 -0.00001 2.02013 r19 2.01640 0.00128 0.00000 0.00104 0.00104 2.01744 r20 2.06400 0.00430 0.00000 0.00177 0.00177 2.06577 r21 2.05647 -0.00010 0.00000 -0.00029 -0.00029 2.05618 r22 2.05430 -0.00002 0.00000 0.00048 0.00048 2.05478 r23 2.05611 0.00004 0.00000 0.00039 0.00039 2.05650 r24 2.05709 -0.00003 0.00000 -0.00009 -0.00009 2.05700 r25 2.05630 0.00008 0.00000 -0.00013 -0.00013 2.05617 r26 2.04999 0.00038 0.00000 0.00075 0.00075 2.05074 r27 2.05704 0.00020 0.00000 0.00027 0.00027 2.05730 r28 2.05310 0.00069 0.00000 0.00049 0.00049 2.05358 r29 2.05557 0.00012 0.00000 -0.00057 -0.00057 2.05500 r30 2.05690 0.00005 0.00000 -0.00007 -0.00007 2.05683 r31 2.05326 0.00033 0.00000 0.00033 0.00033 2.05358 r32 2.05451 0.00008 0.00000 -0.00004 -0.00004 2.05447 r33 2.05617 -0.00036 0.00000 -0.00006 -0.00006 2.05611 r34 2.05609 0.00035 0.00000 0.00012 0.00012 2.05621 r35 2.05653 -0.00001 0.00000 0.00018 0.00018 2.05671 r36 2.05374 0.00059 0.00000 0.00071 0.00071 2.05445 r37 2.05237 0.00083 0.00000 -0.00100 -0.00100 2.05137 r38 2.05796 0.00033 0.00000 0.00046 0.00046 2.05842 r39 2.04036 0.00000 0.00000 0.00004 0.00004 2.04041 r40 2.03731 -0.00003 0.00000 -0.00001 -0.00001 2.03730 r41 2.03828 0.00000 0.00000 -0.00009 -0.00009 2.03820 a1 2.11896 -0.01519 0.00000 0.00037 0.00037 2.11934 a2 2.08590 -0.00759 0.00000 0.00054 0.00054 2.08644 a3 2.12230 -0.00147 0.00000 -0.00063 -0.00063 2.12168 a4 2.10746 -0.01582 0.00000 -0.00134 -0.00134 2.10612 a5 2.11479 0.01107 0.00000 0.00539 0.00539 2.12019 a6 1.93309 0.01366 0.00000 0.00724 0.00724 1.94033 a7 1.88667 -0.00295 0.00000 -0.01503 -0.01503 1.87164 a8 1.88210 -0.00020 0.00000 -0.00289 -0.00289 1.87921 a9 1.95442 -0.00504 0.00000 0.01353 0.01353 1.96795 a10 1.97419 -0.00578 0.00000 -0.01728 -0.01728 1.95691 a11 1.90608 -0.00368 0.00000 0.00060 0.00060 1.90668 a12 1.85128 -0.00467 0.00000 -0.00507 -0.00507 1.84621 a13 1.97776 -0.00708 0.00000 -0.00954 -0.00954 1.96822 a14 2.09246 0.00005 0.00000 0.00103 0.00103 2.09349 a15 2.07733 -0.00001 0.00000 0.00112 0.00112 2.07845 a16 2.12844 0.00006 0.00000 -0.00054 -0.00054 2.12790 a17 2.03649 0.00001 0.00000 -0.00039 -0.00039 2.03610 a18 2.07362 0.00160 0.00000 0.00207 0.00207 2.07568 a19 1.87823 -0.01353 0.00000 -0.00584 -0.00584 1.87239 a20 1.91238 -0.00081 0.00000 0.00572 0.00572 1.91810 a21 1.96767 0.00022 0.00000 -0.00362 -0.00362 1.96406 a22 1.95396 0.00029 0.00000 -0.00266 -0.00266 1.95130 a23 1.91028 0.00020 0.00000 0.00140 0.00140 1.91168 a24 1.94911 0.00033 0.00000 0.00242 0.00242 1.95152 a25 1.97702 -0.00107 0.00000 -0.00404 -0.00404 1.97298 a26 1.90577 0.00089 0.00000 -0.00218 -0.00218 1.90359 a27 1.96831 -0.00155 0.00000 -0.00056 -0.00056 1.96774 a28 1.96692 0.00012 0.00000 0.00340 0.00340 1.97033 a29 1.90419 -0.00003 0.00000 0.00302 0.00302 1.90721 a30 1.97167 -0.00195 0.00000 -0.00305 -0.00305 1.96862 a31 1.95989 0.00111 0.00000 -0.00075 -0.00075 1.95914 a32 1.93064 -0.00144 0.00000 -0.00028 -0.00028 1.93036 a33 1.94965 0.00125 0.00000 0.00146 0.00146 1.95111 a34 1.95534 0.00045 0.00000 -0.00070 -0.00070 1.95463 a35 1.96406 -0.00038 0.00000 -0.00375 -0.00375 1.96031 a36 1.98914 -0.00269 0.00000 -0.00728 -0.00728 1.98186 a37 1.88433 0.00204 0.00000 0.01003 0.01003 1.89436 a38 1.90611 -0.00003 0.00000 0.00024 0.00024 1.90635 a39 1.90050 -0.00007 0.00000 -0.00014 -0.00014 1.90036 a40 1.90167 -0.00001 0.00000 0.00012 0.00012 1.90179 d1 0.00541 -0.00919 0.00000 -0.00360 -0.00360 0.00181 d2 -0.00696 -0.00370 0.00000 0.00396 0.00396 -0.00301 d3 0.00694 -0.00954 0.00000 -0.00594 -0.00594 0.00100 d4 3.17637 -0.00429 0.00000 -0.01496 -0.01496 3.16141 d6 5.71786 -0.00040 0.00000 -0.01043 -0.01043 5.70743 d7 3.66655 -0.00101 0.00000 -0.00895 -0.00895 3.65760 d8 1.53211 0.00039 0.00000 -0.00891 -0.00891 1.52320 d10 3.15943 -0.00312 0.00000 0.00356 0.00356 3.16299 d11 1.09379 0.00003 0.00000 0.00186 0.00186 1.09565 d12 5.29641 -0.00103 0.00000 0.01473 0.01473 5.31114 d13 3.11505 -0.00007 0.00000 -0.00335 -0.00335 3.11170 d14 3.14083 0.00040 0.00000 -0.00102 -0.00102 3.13981 d15 3.14650 -0.00005 0.00000 -0.00380 -0.00380 3.14271 d16 3.13348 0.00016 0.00000 0.00488 0.00488 3.13836 d17 3.13628 0.00149 0.00000 0.00593 0.00593 3.14221 d18 6.17275 0.02490 0.00000 0.13337 0.13337 6.30612 d19 3.25470 -0.00002 0.00000 0.01534 0.01534 3.27004 d20 1.17393 0.00016 0.00000 0.01366 0.01366 1.18758 d21 5.32649 -0.00005 0.00000 0.01970 0.01970 5.34619 d22 3.01529 0.00004 0.00000 -0.01567 -0.01567 2.99962 d23 0.94900 0.00021 0.00000 -0.01828 -0.01828 0.93072 d24 5.10322 -0.00025 0.00000 -0.01760 -0.01760 5.08562 d25 3.15245 0.00012 0.00000 -0.01119 -0.01119 3.14126 d26 1.07783 -0.00110 0.00000 -0.00976 -0.00976 1.06807 d27 5.22141 0.00031 0.00000 -0.01296 -0.01296 5.20845 d28 3.29059 0.00016 0.00000 -0.00651 -0.00651 3.28409 d29 1.21402 -0.00069 0.00000 -0.00760 -0.00760 1.20642 d30 5.36091 -0.00039 0.00000 -0.00446 -0.00446 5.35645 d31 3.12607 -0.00012 0.00000 0.00038 0.00038 3.12646 d32 1.04259 0.00071 0.00000 0.00042 0.00042 1.04302 d33 5.21246 -0.00044 0.00000 -0.00112 -0.00112 5.21134 d34 1.23640 -0.00233 0.00000 -0.02362 -0.02362 1.21278 d35 -0.93067 0.00079 0.00000 -0.01178 -0.01178 -0.94244 d36 3.28418 0.00006 0.00000 -0.01627 -0.01627 3.26792 d37 -1.41436 0.00004 0.00000 -0.03178 -0.03178 -1.44614 d38 2.77013 0.00004 0.00000 -0.03269 -0.03269 2.73743 d39 0.69155 0.00001 0.00000 -0.03230 -0.03230 0.65924 d5 8.12638 0.02212 0.00000 0.11849 0.11849 8.24487 d9 4.45059 -0.04633 0.00000 0.00000 0.00000 4.45059 Item Value Threshold Converged? Maximum Force 0.024901 0.002500 NO RMS Force 0.004704 0.001667 NO Maximum Displacement 0.133374 0.010000 NO RMS Displacement 0.018334 0.006667 NO Predicted change in Energy=-4.641442D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.361336( 1) 3 3 N 2 1.347133( 2) 1 121.429( 42) 4 4 C 3 1.346872( 3) 2 119.544( 43) 1 0.104( 82) 0 5 5 C 4 1.361578( 4) 3 121.563( 44) 2 -0.172( 83) 0 6 6 C 1 1.405168( 5) 2 120.672( 45) 3 0.057( 84) 0 7 7 C 6 1.486715( 6) 1 121.478( 46) 2 181.135( 85) 0 8 8 Si 7 1.945638( 7) 6 111.173( 47) 1 472.396( 86) 0 9 9 C 8 1.885031( 8) 7 107.237( 48) 6 327.012( 87) 0 10 10 C 8 1.878359( 9) 7 107.671( 49) 6 209.565( 88) 0 11 11 C 8 1.881588( 10) 7 112.755( 50) 6 87.273( 89) 0 12 12 Si 7 1.942642( 11) 6 112.122( 51) 1 255.000( 90) 0 13 13 C 12 1.877731( 12) 7 109.245( 52) 6 181.226( 91) 0 14 14 C 12 1.883351( 13) 7 105.780( 53) 6 62.776( 92) 0 15 15 C 12 1.883137( 14) 7 112.771( 54) 6 304.306( 93) 0 16 16 C 3 1.494463( 15) 2 119.948( 55) 1 178.287( 94) 0 17 17 H 1 1.069298( 16) 2 119.086( 56) 3 179.898( 95) 0 18 18 H 2 1.069280( 17) 1 121.920( 57) 6 180.064( 96) 0 19 19 H 4 1.069007( 18) 3 116.660( 58) 2 179.815( 97) 0 20 20 H 5 1.067586( 19) 4 118.928( 59) 3 180.036( 98) 0 21 21 H 7 1.093160( 20) 6 107.280( 60) 1 361.314( 99) 0 22 22 H 9 1.088082( 21) 8 109.899( 61) 7 187.359(100) 0 23 23 H 9 1.087342( 22) 8 112.532( 62) 7 68.044(101) 0 24 24 H 9 1.088252( 23) 8 111.801( 63) 7 306.314(102) 0 25 25 H 10 1.088520( 24) 8 109.531( 64) 7 171.866(103) 0 26 26 H 10 1.088079( 25) 8 111.814( 65) 7 53.326(104) 0 27 27 H 10 1.085205( 26) 8 113.043( 66) 7 291.385(105) 0 28 28 H 11 1.088679( 27) 8 109.068( 67) 7 179.981(106) 0 29 29 H 11 1.086710( 28) 8 112.743( 68) 7 61.196(107) 0 30 30 H 11 1.087457( 29) 8 112.891( 69) 7 298.422(108) 0 31 31 H 13 1.088430( 30) 12 109.275( 70) 7 188.164(109) 0 32 32 H 13 1.086710( 31) 12 112.794( 71) 7 69.123(110) 0 33 33 H 13 1.087179( 32) 12 112.251( 72) 7 306.902(111) 0 34 34 H 14 1.088047( 33) 12 110.602( 73) 7 179.133(112) 0 35 35 H 14 1.088099( 34) 12 111.791( 74) 7 59.760(113) 0 36 36 H 14 1.088363( 35) 12 111.992( 75) 7 298.588(114) 0 37 37 H 15 1.087169( 36) 12 112.317( 76) 7 69.487(115) 0 38 38 H 15 1.085539( 37) 12 113.552( 77) 7 -53.998(116) 0 39 39 H 15 1.089267( 38) 12 108.539( 78) 7 187.238(117) 0 40 40 H 16 1.079736( 39) 3 109.226( 79) 2 -82.858(118) 0 41 41 H 16 1.078094( 40) 3 108.883( 80) 2 156.843(119) 0 42 42 H 16 1.078567( 41) 3 108.964( 81) 2 37.772(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.361336 3 7 0 1.149489 0.000000 2.063790 4 6 0 2.327185 0.002123 1.410270 5 6 0 2.387448 0.000793 0.050026 6 6 0 1.208592 -0.001208 -0.716799 7 6 0 1.229659 0.023897 -2.203153 8 14 0 1.949398 1.705024 -2.867454 9 6 0 1.447450 3.049393 -1.645135 10 6 0 1.148333 2.050545 -4.530927 11 6 0 3.824046 1.681617 -3.027204 12 14 0 1.686418 -1.706980 -2.957667 13 6 0 1.726391 -1.574752 -4.830310 14 6 0 0.312329 -2.878097 -2.421593 15 6 0 3.325698 -2.373253 -2.313425 16 6 0 1.111162 0.038707 3.557260 17 1 0 -0.934446 -0.001669 -0.519813 18 1 0 -0.907593 -0.000103 1.926697 19 1 0 3.210140 0.005115 2.012894 20 1 0 3.343767 0.001999 -0.424516 21 1 0 0.191150 0.065153 -2.541969 22 1 0 1.715384 4.027403 -2.039636 23 1 0 1.943951 2.944642 -0.683456 24 1 0 0.373433 3.055668 -1.469800 25 1 0 1.418394 3.051015 -4.864094 26 1 0 0.062425 2.015540 -4.471822 27 1 0 1.461814 1.358006 -5.305388 28 1 0 4.161122 2.646550 -3.402045 29 1 0 4.176806 0.927374 -3.725500 30 1 0 4.327626 1.522088 -2.076666 31 1 0 1.838208 -2.569187 -5.258416 32 1 0 2.557212 -0.975103 -5.192383 33 1 0 0.808566 -1.153517 -5.232945 34 1 0 0.483848 -3.876622 -2.818298 35 1 0 -0.660708 -2.551231 -2.782588 36 1 0 0.253350 -2.968602 -1.338605 37 1 0 3.272202 -2.658682 -1.265758 38 1 0 4.153981 -1.682944 -2.439184 39 1 0 3.576471 -3.274563 -2.871329 40 1 0 0.991114 1.060963 3.883471 41 1 0 2.033429 -0.367212 3.940588 42 1 0 0.286515 -0.564686 3.902482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361336 0.000000 3 N 2.362320 1.347133 0.000000 4 C 2.721150 2.327701 1.346872 0.000000 5 C 2.387972 2.723865 2.363851 1.361578 0.000000 6 C 1.405168 2.404026 2.781218 2.403265 1.406317 7 C 2.523195 3.770704 4.267763 3.776488 2.533343 8 Si 3.863878 4.958823 5.278649 4.619687 3.407049 9 C 3.755047 4.520263 4.810791 4.404008 3.612635 10 C 5.104184 6.343671 6.906159 6.394023 5.169334 11 C 5.158985 6.058915 5.991604 4.975185 3.789239 12 Si 3.808620 4.940807 5.330770 4.733972 3.529044 13 C 5.365833 6.617911 7.095159 6.464698 5.170785 14 C 3.774269 4.763564 5.394714 5.199854 4.324699 15 C 4.695161 5.495131 5.433989 4.528283 3.478837 16 C 3.726967 2.461354 1.494463 2.467715 3.732430 17 H 1.069298 2.100455 3.319306 3.789917 3.370415 18 H 2.129762 1.069280 2.061645 3.275743 3.791990 19 H 3.789033 3.275600 2.061287 1.069007 2.128307 20 H 3.370608 3.790785 3.317609 2.097588 1.067586 21 H 2.549979 3.908526 4.704857 4.492973 3.397985 22 H 4.829351 5.543386 5.777398 5.336575 4.586061 23 H 3.594019 4.078117 4.104809 3.631663 3.066095 24 H 3.411286 4.182331 4.735571 4.629912 3.962119 25 H 5.914385 7.076476 7.574733 7.034862 5.864427 26 H 4.905455 6.171874 6.925196 6.616796 5.469191 27 H 5.668177 6.958900 7.499768 6.905602 5.601722 28 H 5.991083 6.856308 6.778607 5.789187 4.697100 29 H 5.673190 6.646926 6.598527 5.536544 4.279598 30 H 5.035637 5.732796 5.436974 4.297764 3.255987 31 H 6.134385 7.334906 7.790364 7.163945 5.923345 32 H 5.869498 7.102210 7.455506 6.678541 5.335171 33 H 5.419234 6.743065 7.395213 6.911875 5.633390 34 H 4.817169 5.721158 6.269455 6.026885 5.185106 35 H 3.832507 4.910948 5.768273 5.746927 4.881370 36 H 3.266290 4.020754 4.603472 4.547781 3.911518 37 H 4.402050 4.967647 4.760294 3.890253 3.096270 38 H 5.102694 5.876378 5.668867 4.582023 3.485940 39 H 5.635462 6.436563 6.400656 5.534389 4.547092 40 H 4.145998 2.910174 2.112336 3.003823 4.215330 41 H 4.449485 3.304878 2.106790 2.573949 3.923930 42 H 3.953521 2.618852 2.108170 3.270586 4.424376 6 7 8 9 10 6 C 0.000000 7 C 1.486715 0.000000 8 Si 2.843473 1.945638 0.000000 9 C 3.197660 3.084225 1.885031 0.000000 10 C 4.331384 3.087466 1.878359 3.068381 0.000000 11 C 3.874335 3.187153 1.881588 3.070690 3.091396 12 Si 2.856478 1.942642 3.423313 4.939933 4.108975 13 C 4.434538 3.115184 3.828768 5.621909 3.683280 14 C 3.462095 3.051357 4.887104 6.084943 5.425836 15 C 3.557802 3.186200 4.339758 5.777501 5.406313 16 C 4.275356 5.761651 6.690008 6.020153 8.334725 17 H 2.152072 2.741831 4.091549 4.030974 4.963726 18 H 3.386194 4.650170 5.835558 5.253917 7.080458 19 H 3.384887 4.658080 5.319488 5.075026 7.159359 20 H 2.155091 2.762876 3.288238 3.791114 5.087149 21 H 2.090655 1.093160 2.426222 3.359804 2.968826 22 H 4.270415 4.036178 2.476588 1.088082 3.230487 23 H 3.036429 3.369042 2.511280 1.087342 4.029323 24 H 3.257145 3.234589 2.502267 1.088252 3.313795 25 H 5.153653 4.034808 2.465812 3.219090 1.088520 26 H 4.413748 3.236655 2.496215 3.313202 1.088079 27 H 4.792362 3.384909 2.510316 4.032176 1.085205 28 H 4.789426 4.112071 2.462515 3.257765 3.272078 29 H 4.327221 3.437948 2.510444 4.034881 3.328944 30 H 3.728008 3.443541 2.512922 3.288509 4.050995 31 H 5.255209 4.053276 4.898770 6.691557 4.727270 32 H 4.774736 3.419926 3.599697 5.478240 3.402501 33 H 4.677971 3.277692 3.881791 5.562823 3.297618 34 H 4.467705 4.018543 5.771051 7.090453 6.205316 35 H 3.776821 3.246616 4.993552 6.091397 5.244583 36 H 3.178767 3.264303 5.201610 6.142972 6.015293 37 H 3.409107 3.499560 4.832926 6.004646 6.111380 38 H 3.803967 3.394213 4.064718 5.509160 5.229555 39 H 4.578613 4.102904 5.238670 6.784445 6.083328 40 H 4.726308 6.178948 6.848950 5.893012 8.473847 41 H 4.744003 6.208427 7.116927 6.573954 8.854123 42 H 4.743995 6.206024 7.331357 6.722009 8.871558 11 12 13 14 15 11 C 0.000000 12 Si 4.007104 0.000000 13 C 4.272620 1.877731 0.000000 14 C 5.787047 1.883351 3.082239 0.000000 15 C 4.147265 1.883137 3.087085 3.057280 0.000000 16 C 7.308492 6.769241 8.563474 6.700192 6.722103 17 H 5.635930 3.964864 5.304246 3.666750 5.195217 18 H 7.053916 5.787861 7.421221 5.355248 6.444473 19 H 5.346974 5.473525 7.178226 6.031160 4.938322 20 H 3.134609 3.476244 4.951067 4.633884 3.034819 21 H 4.005788 2.355651 3.206673 2.948203 3.977870 22 H 3.305218 5.807476 6.258763 7.056939 6.605791 23 H 3.259317 5.184202 6.137479 6.291868 5.731146 24 H 4.027438 5.159506 5.879142 6.009926 6.237047 25 H 3.322135 5.132721 4.636132 6.507193 6.290184 26 H 4.043294 4.334418 3.973347 5.311645 5.879552 27 H 3.297725 3.867349 2.982745 5.251873 5.133050 28 H 1.088679 5.027410 5.078114 6.804132 5.203984 29 H 1.086710 3.705593 3.672298 5.578169 3.689510 30 H 1.087457 4.263687 4.892790 5.966843 4.029094 31 H 5.195305 2.461684 1.088430 3.235939 3.305146 32 H 3.653906 2.507565 1.086710 4.042050 3.291473 33 H 4.690032 2.500767 1.087179 3.335285 4.043181 34 H 6.488034 2.484541 3.300108 1.088047 3.254401 35 H 6.171698 2.500482 3.293162 1.088099 4.017863 36 H 6.101293 2.503345 4.037905 1.088363 3.277810 37 H 4.716505 2.506592 4.033666 3.185112 1.087169 38 H 3.431457 2.521561 3.409161 4.023306 1.085539 39 H 4.964807 2.457044 3.185868 3.318745 1.089267 40 H 7.494541 7.412566 9.133324 7.465305 7.459601 41 H 7.480249 7.035718 8.858954 7.052948 6.693791 42 H 8.098182 7.094097 8.908150 6.733978 7.151577 16 17 18 19 20 16 C 0.000000 17 H 4.561652 0.000000 18 H 2.595307 2.446658 0.000000 19 H 2.606128 4.857185 4.118639 0.000000 20 H 4.565130 4.279276 4.858217 2.441072 0.000000 21 H 6.168284 2.315285 4.602225 5.464859 3.798235 22 H 6.899278 5.056172 6.231582 5.902212 4.632940 23 H 5.207847 4.122219 4.859602 4.185016 3.268897 24 H 5.909115 3.458371 4.744993 5.429727 4.386388 25 H 8.949168 5.807539 7.799640 7.731806 5.719565 26 H 8.335099 4.547665 6.778259 7.483413 5.585897 27 H 8.967165 5.522002 7.730563 7.644882 5.404019 28 H 8.033370 6.425351 7.816146 6.099435 4.065390 29 H 7.951509 6.104461 7.658894 5.891873 3.527998 30 H 6.654862 5.695175 6.763986 4.502720 2.451173 31 H 9.222032 6.060868 8.109591 7.834615 5.678406 32 H 8.926093 5.913726 7.977268 7.300902 4.930107 33 H 8.875848 5.155430 7.452250 7.720892 5.557288 34 H 7.508068 4.723331 6.283191 6.770596 5.380802 35 H 7.073965 3.419846 5.361582 6.671957 5.302386 36 H 5.809410 3.299087 4.563109 5.368254 4.383002 37 H 5.933592 5.031107 5.893259 4.224835 2.791421 38 H 6.941194 5.692342 6.892924 4.854007 2.748521 39 H 7.640828 6.048952 7.338253 5.894584 4.095961 40 H 1.079736 4.921979 2.925734 3.088357 5.021468 41 H 1.078094 5.370017 3.583314 2.288947 4.572465 42 H 1.078567 4.622167 2.376631 3.527436 5.328305 21 22 23 24 25 21 H 0.000000 22 H 4.274933 0.000000 23 H 3.849394 1.750382 0.000000 24 H 3.182130 1.752088 1.759883 0.000000 25 H 3.976652 3.003181 4.214885 3.551506 0.000000 26 H 2.746800 3.563060 4.330714 3.192292 1.750640 27 H 3.304927 4.225531 4.910410 4.333401 1.750116 28 H 4.812901 3.121626 3.520715 4.271713 3.134285 29 H 4.246130 4.302431 4.278907 4.907490 3.662661 30 H 4.410169 3.619639 3.105898 4.284366 4.309409 31 H 4.126940 7.341024 7.165455 6.938168 5.649638 32 H 3.702037 5.972735 6.005907 5.905390 4.196941 33 H 3.017898 6.153168 6.227508 5.662847 4.264509 34 H 3.962275 8.037202 7.295142 7.063093 7.283599 35 H 2.762069 7.033933 6.433911 5.850656 6.327756 36 H 3.264296 7.181440 6.184967 6.026895 7.072637 37 H 4.305911 6.908423 5.787968 6.410795 6.998948 38 H 4.332487 6.222095 5.420459 6.138949 5.981137 39 H 4.766820 7.581165 6.791938 7.231566 6.974335 40 H 6.551173 6.663898 5.031200 5.746120 8.981246 41 H 6.753109 7.428114 5.688424 6.613924 9.464934 42 H 6.475859 7.644457 6.007771 6.478884 9.550251 26 27 28 29 30 26 H 0.000000 27 H 1.756552 0.000000 28 H 4.282747 3.545324 0.000000 29 H 4.320791 3.170595 1.749409 0.000000 30 H 4.916524 4.320237 1.746071 1.759285 0.000000 31 H 4.979142 3.945469 6.003828 4.477143 5.749719 32 H 3.960697 2.579935 4.346747 2.897283 4.367840 33 H 3.343495 2.596099 5.388166 4.236454 5.431827 34 H 6.134273 5.877361 7.510984 6.126935 6.668637 35 H 4.922583 5.113879 7.116930 6.032521 6.478713 36 H 5.890261 5.992937 7.145516 6.022409 6.108253 37 H 6.513821 5.977449 5.787866 4.441671 4.387520 38 H 5.878030 4.970943 4.435276 2.910136 3.230140 39 H 6.549449 5.644211 5.973529 4.329698 4.919714 40 H 8.460769 9.205701 8.101962 8.250026 6.846034 41 H 8.962757 9.422908 8.217304 8.064671 6.711195 42 H 8.765658 9.479607 8.870216 8.691762 7.512351 31 32 33 34 35 31 H 0.000000 32 H 1.749980 0.000000 33 H 1.750695 1.758192 0.000000 34 H 3.081859 4.284149 3.653938 0.000000 35 H 3.517759 4.318136 3.180663 1.751555 0.000000 36 H 4.246909 4.912579 4.332284 1.751320 1.759201 37 H 4.243308 4.331747 4.906485 3.415944 4.216645 38 H 3.754504 3.260493 4.390581 4.292532 4.904394 39 H 3.036001 3.422528 4.211575 3.151127 4.299391 40 H 9.872673 9.432357 9.383298 8.339711 7.759690 41 H 9.460892 9.168154 9.288287 7.771725 7.565012 42 H 9.505148 9.383021 9.169258 7.495115 7.038022 36 37 38 39 40 36 H 0.000000 37 H 3.035593 0.000000 38 H 4.251954 1.762535 0.000000 39 H 3.672327 1.746352 1.747431 0.000000 40 H 6.637150 6.749347 7.583451 8.432566 0.000000 41 H 6.148641 5.821635 6.850502 7.565439 1.769002 42 H 5.766186 6.325334 7.511626 8.003234 1.771879 41 42 41 H 0.000000 42 H 1.758454 0.000000 Interatomic angles: C1-C2-N3=121.4292 C2-N3-C4=119.5442 N3-C4-C5=121.5631 C2-C1-C6=120.6716 C1-C6-C7=121.4777 C6-C7-Si8=111.1727 C7-Si8-C9=107.237 C7-Si8-C10=107.6709 C9-Si8-C10=109.2386 C7-Si8-C11=112.7555 C9-Si8-C11=109.2217 C10-Si8-C11=110.6095 C6-C7-Si12=112.1225 Si8-C7-Si12=123.3857 C7-Si12-C13=109.2448 C7-Si12-C14=105.78 C13-Si12-C14=110.0712 C7-Si12-C15=112.7706 C13-Si12-C15=110.3386 C14-Si12-C15=108.5258 C2-N3-C16=119.9481 C4-N3-C16=120.4825 C2-C1-H17=119.0863 C6-C1-H17=120.242 C1-C2-H18=121.9197 N3-C2-H18=116.6511 N3-C4-H19=116.6597 C5-C4-H19=121.7772 C4-C5-H20=118.928 C6-C7-H21=107.28 Si8-C7-H21=102.298 Si12-C7-H21= 97.852 Si8-C9-H22=109.8991 Si8-C9-H23=112.5321 H22-C9-H23=107.1465 Si8-C9-H24=111.801 H22-C9-H24=107.2328 H23-C9-H24=107.9812 Si8-C10-H25=109.5312 Si8-C10-H26=111.8141 H25-C10-H26=107.0855 Si8-C10-H27=113.0434 H25-C10-H27=107.2442 H26-C10-H27=107.8501 Si8-C11-H28=109.0676 Si8-C11-H29=112.7434 H28-C11-H29=107.0627 Si8-C11-H30=112.8913 H28-C11-H30=106.7145 H29-C11-H30=108.0311 Si12-C13-H31=109.2753 Si12-C13-H32=112.7936 H31-C13-H32=107.131 Si12-C13-H33=112.2506 H31-C13-H33=107.161 H32-C13-H33=107.9533 Si12-C14-H34=110.6018 Si12-C14-H35=111.7906 H34-C14-H35=107.199 Si12-C14-H36=111.9922 H34-C14-H36=107.1594 H35-C14-H36=107.8574 Si12-C15-H37=112.3173 Si12-C15-H38=113.5521 H37-C15-H38=108.4297 Si12-C15-H39=108.5386 H37-C15-H39=106.7179 H38-C15-H39=106.9289 N3-C16-H40=109.2259 N3-C16-H41=108.8828 H40-C16-H41=110.1307 N3-C16-H42=108.9644 H40-C16-H42=110.3619 H41-C16-H42=109.2458 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.682972 -0.158285 -1.370926 2 6 0 -3.030062 -0.160157 -1.174509 3 7 0 -3.560243 -0.050005 0.058998 4 6 0 -2.744623 0.066851 1.124443 5 6 0 -1.389948 0.073222 0.987665 6 6 0 -0.800253 -0.041671 -0.283864 7 6 0 0.673186 -0.012603 -0.479965 8 14 0 1.408076 1.731138 -0.027402 9 6 0 0.105960 3.019007 -0.473754 10 6 0 2.933922 1.999891 -1.089381 11 6 0 1.835478 1.889276 1.798164 12 14 0 1.511824 -1.690182 0.026270 13 6 0 3.368582 -1.552133 -0.217171 14 6 0 0.802132 -2.989378 -1.137962 15 6 0 1.119714 -2.195756 1.797385 16 6 0 -5.044176 -0.017238 0.233036 17 1 0 -1.302642 -0.249560 -2.366122 18 1 0 -3.719722 -0.248771 -1.986836 19 1 0 -3.214305 0.154353 2.080747 20 1 0 -0.783182 0.167519 1.860982 21 1 0 0.858826 -0.071463 -1.555638 22 1 0 0.519810 4.018879 -0.360138 23 1 0 -0.772817 2.961420 0.164013 24 1 0 -0.221731 2.921190 -1.506877 25 1 0 3.287041 3.022240 -0.966965 26 1 0 2.720171 1.859998 -2.147046 27 1 0 3.755853 1.341965 -0.826259 28 1 0 2.239993 2.882789 1.983964 29 1 0 2.588620 1.173627 2.116852 30 1 0 0.969579 1.777867 2.446524 31 1 0 3.823468 -2.530512 -0.073882 32 1 0 3.836893 -0.874483 0.491640 33 1 0 3.628873 -1.221041 -1.219461 34 1 0 1.234574 -3.966100 -0.930950 35 1 0 1.014741 -2.757607 -2.179614 36 1 0 -0.276601 -3.086650 -1.031156 37 1 0 0.079703 -2.486460 1.923102 38 1 0 1.352432 -1.428440 2.529139 39 1 0 1.721551 -3.067835 2.049918 40 1 0 -5.399839 0.988176 0.064282 41 1 0 -5.284959 -0.332630 1.235452 42 1 0 -5.494869 -0.697996 -0.471769 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5433150 0.3088134 0.2442658 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1424.1680599172 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.67933638 A.U. after 13 cycles Convg = 0.4102D-08 -V/T = 2.0050 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000188716 -0.001030990 -0.000156518 2 6 0.000019554 -0.000216099 0.000364111 3 7 -0.000051668 0.000086027 -0.000327547 4 6 0.000022498 -0.000089225 0.000435173 5 6 -0.000632080 -0.000696735 -0.000836124 6 6 -0.000287390 0.000052155 0.001666489 7 6 -0.004066772 -0.000898240 -0.001692737 8 14 0.001591618 -0.003006001 -0.001722831 9 6 -0.000088768 -0.000072832 0.000317208 10 6 -0.000080385 0.000209844 0.000076495 11 6 -0.000241387 -0.000005467 0.000381043 12 14 0.005282520 0.000607680 0.000466062 13 6 -0.000493307 0.000071931 0.000080089 14 6 -0.000457942 0.000788008 0.000368133 15 6 -0.000771299 -0.000412652 -0.000360967 16 6 0.000053453 -0.000005641 0.000055750 17 1 0.000250501 0.000059714 0.000243897 18 1 0.000007634 0.000043335 0.000013779 19 1 -0.000006755 -0.000051261 0.000017282 20 1 0.000247846 -0.000450432 -0.000418277 21 1 -0.002100460 0.003850357 0.001764765 22 1 -0.000019540 -0.000098771 -0.000178851 23 1 -0.000124319 0.000290086 -0.000164444 24 1 0.000056535 0.000174698 -0.000069494 25 1 -0.000006714 -0.000029072 -0.000083490 26 1 -0.000027516 0.000061306 -0.000030136 27 1 0.000166744 -0.000183089 -0.000003392 28 1 0.000264747 -0.000075968 -0.000127474 29 1 -0.000152476 -0.000723328 -0.000052483 30 1 0.000230523 -0.000250846 0.000073368 31 1 0.000019535 0.000006185 -0.000014065 32 1 0.000185115 0.000307160 0.000254130 33 1 -0.000001271 -0.000071720 -0.000149715 34 1 0.000225196 0.000214182 -0.000134374 35 1 -0.000230417 -0.000260435 -0.000076611 36 1 0.000015344 -0.000161146 -0.000168552 37 1 0.000016867 0.000639079 0.000310221 38 1 0.000702317 0.001150725 -0.000339569 39 1 0.000275269 0.000171281 0.000277439 40 1 -0.000002207 -0.000006722 -0.000031431 41 1 0.000029329 0.000015386 0.000011324 42 1 -0.000009190 -0.000002466 -0.000037673 ------------------------------------------------------------------- Cartesian Forces: Max 0.005282520 RMS 0.000885993 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000754( 1) 3 N 2 -0.000888( 2) 1 -0.005992( 42) 4 C 3 0.000065( 3) 2 -0.003866( 43) 1 -0.006200( 82) 0 5 C 4 0.001237( 4) 3 -0.001673( 44) 2 -0.002468( 83) 0 6 C 1 -0.000443( 5) 2 -0.005381( 45) 3 -0.006566( 84) 0 7 C 6 0.001041( 6) 1 0.004034( 46) 2 -0.003573( 85) 0 8 Si 7 -0.002084( 7) 6 0.011435( 47) 1 0.015050( 86) 0 9 C 8 0.000194( 8) 7 0.001464( 48) 6 -0.001217( 87) 0 10 C 8 0.000025( 9) 7 0.000096( 49) 6 -0.000476( 88) 0 11 C 8 0.000091( 10) 7 -0.005086( 50) 6 0.000901( 89) 0 12 Si 7 -0.001796( 11) 6 -0.000788( 51) 1 -0.023959( 90) 0 13 C 12 -0.000154( 12) 7 -0.001535( 52) 6 -0.000044( 91) 0 14 C 12 -0.000038( 13) 7 -0.001005( 53) 6 0.001042( 92) 0 15 C 12 -0.000392( 14) 7 -0.006308( 54) 6 -0.003924( 93) 0 16 C 3 -0.000004( 15) 2 0.000128( 55) 1 -0.000006( 94) 0 17 H 1 -0.000338( 16) 2 -0.000185( 56) 3 0.000105( 95) 0 18 H 2 0.000001( 17) 1 0.000032( 57) 6 -0.000074( 96) 0 19 H 4 0.000004( 18) 3 -0.000037( 58) 2 0.000093( 97) 0 20 H 5 0.000407( 19) 4 0.000535( 59) 3 0.000795( 98) 0 21 H 7 0.001594( 20) 6 -0.004765( 60) 1 0.007509( 99) 0 22 H 9 -0.000029( 21) 8 -0.000375( 61) 7 0.000174( 100) 0 23 H 9 -0.000230( 22) 8 0.000493( 62) 7 0.000241( 101) 0 24 H 9 -0.000066( 23) 8 0.000197( 63) 7 -0.000302( 102) 0 25 H 10 -0.000003( 24) 8 0.000158( 64) 7 0.000086( 103) 0 26 H 10 0.000024( 25) 8 0.000090( 65) 7 0.000103( 104) 0 27 H 10 0.000167( 26) 8 -0.000373( 66) 7 -0.000029( 105) 0 28 H 11 0.000059( 27) 8 0.000558( 67) 7 -0.000239( 106) 0 29 H 11 0.000486( 28) 8 -0.000727( 68) 7 -0.000820( 107) 0 30 H 11 0.000208( 29) 8 0.000325( 69) 7 0.000437( 108) 0 31 H 13 0.000002( 30) 12 0.000031( 70) 7 -0.000038( 109) 0 32 H 13 0.000226( 31) 12 -0.000703( 71) 7 -0.000298( 110) 0 33 H 13 0.000029( 32) 12 0.000296( 72) 7 -0.000147( 111) 0 34 H 14 -0.000112( 33) 12 -0.000651( 73) 7 -0.000084( 112) 0 35 H 14 0.000153( 34) 12 0.000557( 74) 7 0.000331( 113) 0 36 H 14 -0.000155( 35) 12 0.000220( 75) 7 -0.000264( 114) 0 37 H 15 0.000130( 36) 12 -0.000344( 76) 7 -0.001289( 115) 0 38 H 15 0.001307( 37) 12 -0.000972( 77) 7 0.000026( 116) 0 39 H 15 -0.000220( 38) 12 0.000747( 78) 7 0.000083( 117) 0 40 H 16 -0.000016( 39) 3 -0.000057( 79) 2 0.000007( 118) 0 41 H 16 0.000023( 40) 3 0.000007( 80) 2 0.000050( 119) 0 42 H 16 -0.000004( 41) 3 -0.000078( 81) 2 -0.000009( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.023959314 RMS 0.003324335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 2 out of a maximum of 130 on scan point 13 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 Trust test= 1.04D+00 RLast= 2.01D-01 DXMaxT set to 2.83D-01 Eigenvalues --- 0.00189 0.00316 0.00525 0.00673 0.00756 Eigenvalues --- 0.00856 0.01346 0.02144 0.03598 0.04104 Eigenvalues --- 0.05198 0.06662 0.07673 0.07748 0.07855 Eigenvalues --- 0.08011 0.08087 0.08206 0.08278 0.08521 Eigenvalues --- 0.08943 0.09027 0.09167 0.09376 0.09699 Eigenvalues --- 0.10299 0.10711 0.13025 0.13199 0.16034 Eigenvalues --- 0.16919 0.17754 0.17846 0.18323 0.18689 Eigenvalues --- 0.18773 0.19395 0.19640 0.19915 0.20095 Eigenvalues --- 0.20560 0.21123 0.21471 0.21806 0.22355 Eigenvalues --- 0.23112 0.24348 0.26307 0.28160 0.28470 Eigenvalues --- 0.29906 0.30126 0.30265 0.30688 0.31179 Eigenvalues --- 0.31465 0.31676 0.31744 0.32324 0.32568 Eigenvalues --- 0.32762 0.33118 0.33269 0.33673 0.33824 Eigenvalues --- 0.33992 0.34059 0.34213 0.34824 0.35099 Eigenvalues --- 0.35138 0.36066 0.36158 0.36404 0.37620 Eigenvalues --- 0.38104 0.38336 0.38368 0.38407 0.38418 Eigenvalues --- 0.38456 0.38504 0.38528 0.38585 0.38615 Eigenvalues --- 0.38675 0.38759 0.38989 0.39199 0.39289 Eigenvalues --- 0.39478 0.39561 0.39889 0.40291 0.40638 Eigenvalues --- 0.40816 0.41167 0.41248 0.41316 0.41613 Eigenvalues --- 0.42725 0.43789 0.44904 0.46708 0.47273 Eigenvalues --- 0.49210 0.50021 0.51844 0.54375 0.56258 Eigenvalues --- 0.58856 0.61753 0.67780 0.76333 0.83738 Eigenvalues --- 0.98561 2.12184 3.47299 24.156251000.00000 RFO step: Lambda=-1.63188583D-03. Quartic linear search produced a step of 0.83312. Maximum step size ( 0.283) exceeded in Quadratic search. -- Step size scaled by 0.837 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57255 -0.00075 0.00090 0.00100 0.00190 2.57445 r2 2.54571 -0.00089 -0.00081 -0.00133 -0.00214 2.54358 r3 2.54522 0.00006 0.00145 -0.00019 0.00126 2.54647 r4 2.57301 0.00124 -0.00114 0.00021 -0.00092 2.57209 r5 2.65538 -0.00044 -0.00137 -0.00049 -0.00187 2.65351 r6 2.80948 0.00104 -0.00272 0.00783 0.00511 2.81460 r7 3.67672 -0.00208 -0.00627 -0.00473 -0.01101 3.66572 r8 3.56219 0.00019 -0.00038 0.00147 0.00109 3.56328 r9 3.54958 0.00002 -0.00009 0.00136 0.00127 3.55086 r10 3.55569 0.00009 0.00026 0.00258 0.00284 3.55852 r11 3.67106 -0.00180 0.00187 -0.00053 0.00134 3.67240 r12 3.54840 -0.00015 -0.00121 0.00161 0.00040 3.54880 r13 3.55902 -0.00004 0.00000 -0.00070 -0.00070 3.55832 r14 3.55861 -0.00039 -0.00200 0.00010 -0.00190 3.55672 r15 2.82413 0.00000 0.00012 0.00014 0.00025 2.82438 r16 2.02068 -0.00034 0.00045 -0.00113 -0.00068 2.02000 r17 2.02065 0.00000 -0.00002 -0.00033 -0.00034 2.02030 r18 2.02013 0.00000 -0.00001 0.00030 0.00028 2.02041 r19 2.01744 0.00041 0.00087 -0.00114 -0.00027 2.01718 r20 2.06577 0.00159 0.00147 -0.00226 -0.00078 2.06499 r21 2.05618 -0.00003 -0.00024 0.00014 -0.00010 2.05608 r22 2.05478 -0.00023 0.00040 -0.00100 -0.00060 2.05418 r23 2.05650 -0.00007 0.00032 0.00007 0.00040 2.05690 r24 2.05700 0.00000 -0.00007 0.00009 0.00001 2.05702 r25 2.05617 0.00002 -0.00011 0.00021 0.00010 2.05627 r26 2.05074 0.00017 0.00062 -0.00092 -0.00030 2.05044 r27 2.05730 0.00006 0.00022 -0.00037 -0.00014 2.05716 r28 2.05358 0.00049 0.00041 -0.00015 0.00025 2.05384 r29 2.05500 0.00021 -0.00048 0.00095 0.00047 2.05547 r30 2.05683 0.00000 -0.00006 0.00008 0.00002 2.05685 r31 2.05358 0.00023 0.00027 -0.00069 -0.00041 2.05317 r32 2.05447 0.00003 -0.00003 0.00003 0.00000 2.05447 r33 2.05611 -0.00011 -0.00005 0.00020 0.00015 2.05626 r34 2.05621 0.00015 0.00010 0.00002 0.00012 2.05633 r35 2.05671 -0.00016 0.00015 -0.00093 -0.00078 2.05592 r36 2.05445 0.00013 0.00060 -0.00118 -0.00058 2.05387 r37 2.05137 0.00131 -0.00083 0.00380 0.00297 2.05434 r38 2.05842 -0.00022 0.00038 -0.00177 -0.00139 2.05702 r39 2.04041 -0.00002 0.00004 0.00013 0.00016 2.04057 r40 2.03730 0.00002 0.00000 0.00048 0.00048 2.03778 r41 2.03820 0.00000 -0.00007 -0.00062 -0.00069 2.03751 a1 2.11934 -0.00599 0.00031 -0.00057 -0.00026 2.11908 a2 2.08644 -0.00387 0.00045 -0.00042 0.00004 2.08648 a3 2.12168 -0.00167 -0.00052 0.00020 -0.00032 2.12135 a4 2.10612 -0.00538 -0.00112 0.00162 0.00050 2.10662 a5 2.12019 0.00403 0.00449 -0.00709 -0.00260 2.11758 a6 1.94033 0.01143 0.00603 0.03093 0.03696 1.97729 a7 1.87164 0.00146 -0.01252 0.01811 0.00559 1.87723 a8 1.87921 0.00010 -0.00241 0.00057 -0.00183 1.87738 a9 1.96795 -0.00509 0.01127 -0.01560 -0.00432 1.96363 a10 1.95691 -0.00079 -0.01440 -0.01143 -0.02583 1.93108 a11 1.90668 -0.00153 0.00050 0.00847 0.00897 1.91565 a12 1.84621 -0.00100 -0.00422 0.01380 0.00958 1.85578 a13 1.96822 -0.00631 -0.00795 -0.01148 -0.01943 1.94879 a14 2.09349 0.00013 0.00085 0.00492 0.00577 2.09926 a15 2.07845 -0.00018 0.00093 -0.00197 -0.00104 2.07741 a16 2.12790 0.00003 -0.00045 -0.00050 -0.00095 2.12695 a17 2.03610 -0.00004 -0.00033 -0.00030 -0.00063 2.03546 a18 2.07568 0.00054 0.00172 -0.00221 -0.00048 2.07520 a19 1.87239 -0.00476 -0.00486 0.00751 0.00265 1.87504 a20 1.91810 -0.00037 0.00477 -0.00207 0.00269 1.92080 a21 1.96406 0.00049 -0.00301 0.00800 0.00499 1.96904 a22 1.95130 0.00020 -0.00222 -0.00473 -0.00695 1.94435 a23 1.91168 0.00016 0.00117 -0.00147 -0.00030 1.91138 a24 1.95152 0.00009 0.00201 -0.00395 -0.00194 1.94959 a25 1.97298 -0.00037 -0.00337 0.00644 0.00307 1.97605 a26 1.90359 0.00056 -0.00181 0.00356 0.00174 1.90533 a27 1.96774 -0.00073 -0.00047 -0.00347 -0.00394 1.96380 a28 1.97033 0.00033 0.00284 0.00321 0.00604 1.97637 a29 1.90721 0.00003 0.00252 -0.00407 -0.00155 1.90566 a30 1.96862 -0.00070 -0.00254 0.00461 0.00207 1.97069 a31 1.95914 0.00030 -0.00062 0.00004 -0.00058 1.95856 a32 1.93036 -0.00065 -0.00023 -0.00332 -0.00355 1.92681 a33 1.95111 0.00056 0.00122 -0.00108 0.00014 1.95125 a34 1.95463 0.00022 -0.00059 0.00394 0.00335 1.95798 a35 1.96031 -0.00034 -0.00312 0.00459 0.00147 1.96177 a36 1.98186 -0.00097 -0.00607 0.00098 -0.00509 1.97677 a37 1.89436 0.00075 0.00836 -0.00449 0.00387 1.89822 a38 1.90635 -0.00006 0.00020 0.00023 0.00043 1.90678 a39 1.90036 0.00001 -0.00012 0.00080 0.00068 1.90105 a40 1.90179 -0.00008 0.00010 -0.00157 -0.00148 1.90031 d1 0.00181 -0.00620 -0.00300 0.00117 -0.00182 -0.00001 d2 -0.00301 -0.00247 0.00330 -0.00076 0.00254 -0.00047 d3 0.00100 -0.00657 -0.00495 0.00056 -0.00439 -0.00339 d4 3.16141 -0.00357 -0.01246 -0.01996 -0.03243 3.12898 d6 5.70743 -0.00122 -0.00869 0.00708 -0.00161 5.70582 d7 3.65760 -0.00048 -0.00746 0.01118 0.00373 3.66133 d8 1.52320 0.00090 -0.00742 0.01996 0.01254 1.53574 d10 3.16299 -0.00004 0.00297 0.02198 0.02495 3.18794 d11 1.09565 0.00104 0.00155 0.01624 0.01779 1.11344 d12 5.31114 -0.00392 0.01227 -0.00188 0.01039 5.32153 d13 3.11170 -0.00001 -0.00279 -0.00813 -0.01093 3.10077 d14 3.13981 0.00010 -0.00085 -0.00206 -0.00291 3.13690 d15 3.14271 -0.00007 -0.00316 0.00017 -0.00299 3.13971 d16 3.13836 0.00009 0.00406 0.00037 0.00443 3.14279 d17 3.14221 0.00080 0.00494 0.00096 0.00590 3.14811 d18 6.30612 0.00751 0.11112 -0.01793 0.09318 6.39930 d19 3.27004 0.00017 0.01278 0.01080 0.02358 3.29361 d20 1.18758 0.00024 0.01138 0.00571 0.01709 1.20467 d21 5.34619 -0.00030 0.01641 0.00287 0.01929 5.36548 d22 2.99962 0.00009 -0.01306 -0.00166 -0.01472 2.98490 d23 0.93072 0.00010 -0.01523 0.00246 -0.01277 0.91795 d24 5.08562 -0.00003 -0.01466 0.00114 -0.01352 5.07210 d25 3.14126 -0.00024 -0.00932 -0.03290 -0.04222 3.09904 d26 1.06807 -0.00082 -0.00813 -0.03100 -0.03913 1.02895 d27 5.20845 0.00044 -0.01079 -0.02583 -0.03662 5.17183 d28 3.28409 -0.00004 -0.00542 -0.02621 -0.03163 3.25246 d29 1.20642 -0.00030 -0.00633 -0.02538 -0.03171 1.17471 d30 5.35645 -0.00015 -0.00371 -0.02948 -0.03319 5.32326 d31 3.12646 -0.00008 0.00032 -0.00436 -0.00404 3.12241 d32 1.04302 0.00033 0.00035 -0.00108 -0.00073 1.04229 d33 5.21134 -0.00026 -0.00093 -0.00353 -0.00447 5.20687 d34 1.21278 -0.00129 -0.01967 -0.06117 -0.08084 1.13194 d35 -0.94244 0.00003 -0.00981 -0.06668 -0.07649 -1.01893 d36 3.26792 0.00008 -0.01355 -0.06356 -0.07711 3.19080 d37 -1.44614 0.00001 -0.02648 -0.13529 -0.16177 -1.60791 d38 2.73743 0.00005 -0.02724 -0.13975 -0.16699 2.57045 d39 0.65924 -0.00001 -0.02691 -0.13775 -0.16466 0.49458 d5 8.24487 0.01505 0.09872 0.04226 0.14097 8.38584 d9 4.45059 -0.02396 0.00000 0.00000 0.00000 4.45059 Item Value Threshold Converged? Maximum Force 0.015050 0.002500 NO RMS Force 0.002514 0.001667 NO Maximum Displacement 0.166986 0.010000 NO RMS Displacement 0.034549 0.006667 NO Predicted change in Energy=-1.956494D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.362340( 1) 3 3 N 2 1.346003( 2) 1 121.415( 42) 4 4 C 3 1.347536( 3) 2 119.546( 43) 1 -0.001( 82) 0 5 5 C 4 1.361089( 4) 3 121.545( 44) 2 -0.027( 83) 0 6 6 C 1 1.404178( 5) 2 120.700( 45) 3 -0.194( 84) 0 7 7 C 6 1.489422( 6) 1 121.329( 46) 2 179.278( 85) 0 8 8 Si 7 1.939813( 7) 6 113.291( 47) 1 480.473( 86) 0 9 9 C 8 1.885607( 8) 7 107.557( 48) 6 326.919( 87) 0 10 10 C 8 1.879032( 9) 7 107.566( 49) 6 209.779( 88) 0 11 11 C 8 1.883089( 10) 7 112.508( 50) 6 87.991( 89) 0 12 12 Si 7 1.943351( 11) 6 110.643( 51) 1 255.000( 90) 0 13 13 C 12 1.877945( 12) 7 109.759( 52) 6 182.655( 91) 0 14 14 C 12 1.882981( 13) 7 106.329( 53) 6 63.795( 92) 0 15 15 C 12 1.882134( 14) 7 111.657( 54) 6 304.901( 93) 0 16 16 C 3 1.494597( 15) 2 120.279( 55) 1 177.661( 94) 0 17 17 H 1 1.068940( 16) 2 119.027( 56) 3 179.731( 95) 0 18 18 H 2 1.069098( 17) 1 121.865( 57) 6 179.892( 96) 0 19 19 H 4 1.069157( 18) 3 116.624( 58) 2 180.069( 97) 0 20 20 H 5 1.067444( 19) 4 118.900( 59) 3 180.373( 98) 0 21 21 H 7 1.092747( 20) 6 107.432( 60) 1 366.653( 99) 0 22 22 H 9 1.088031( 21) 8 110.053( 61) 7 188.710(100) 0 23 23 H 9 1.087023( 22) 8 112.818( 62) 7 69.023(101) 0 24 24 H 9 1.088463( 23) 8 111.403( 63) 7 307.419(102) 0 25 25 H 10 1.088526( 24) 8 109.514( 64) 7 171.022(103) 0 26 26 H 10 1.088132( 25) 8 111.703( 65) 7 52.595(104) 0 27 27 H 10 1.085046( 26) 8 113.219( 66) 7 290.610(105) 0 28 28 H 11 1.088602( 27) 8 109.167( 67) 7 177.562(106) 0 29 29 H 11 1.086844( 28) 8 112.518( 68) 7 58.954(107) 0 30 30 H 11 1.087709( 29) 8 113.237( 69) 7 296.324(108) 0 31 31 H 13 1.088440( 30) 12 109.186( 70) 7 186.352(109) 0 32 32 H 13 1.086491( 31) 12 112.912( 71) 7 67.306(110) 0 33 33 H 13 1.087177( 32) 12 112.217( 72) 7 305.000(111) 0 34 34 H 14 1.088127( 33) 12 110.398( 73) 7 178.901(112) 0 35 35 H 14 1.088162( 34) 12 111.798( 74) 7 59.719(113) 0 36 36 H 14 1.087948( 35) 12 112.184( 75) 7 298.332(114) 0 37 37 H 15 1.086861( 36) 12 112.401( 76) 7 64.855(115) 0 38 38 H 15 1.087111( 37) 12 113.261( 77) 7 -58.380(116) 0 39 39 H 15 1.088529( 38) 12 108.760( 78) 7 182.820(117) 0 40 40 H 16 1.079822( 39) 3 109.250( 79) 2 -92.127(118) 0 41 41 H 16 1.078347( 40) 3 108.922( 80) 2 147.276(119) 0 42 42 H 16 1.078201( 41) 3 108.880( 81) 2 28.337(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.362340 3 7 0 1.148704 0.000000 2.063912 4 6 0 2.326839 -0.000013 1.409809 5 6 0 2.386340 -0.000574 0.050021 6 6 0 1.207373 0.004093 -0.716903 7 6 0 1.223808 -0.011893 -2.206148 8 14 0 2.120661 1.524321 -2.979823 9 6 0 1.814841 2.995075 -1.840143 10 6 0 1.320914 1.868717 -4.644924 11 6 0 3.972277 1.250008 -3.185487 12 14 0 1.719262 -1.770993 -2.866987 13 6 0 1.811244 -1.741885 -4.742452 14 6 0 0.359691 -2.948303 -2.309200 15 6 0 3.362640 -2.344518 -2.150883 16 6 0 1.119638 0.052675 3.557297 17 1 0 -0.934662 -0.004389 -0.518671 18 1 0 -0.907974 -0.001373 1.926743 19 1 0 3.209675 -0.001156 2.012881 20 1 0 3.342487 -0.006651 -0.424513 21 1 0 0.190804 0.095071 -2.546086 22 1 0 2.167883 3.910789 -2.309867 23 1 0 2.329066 2.903724 -0.886809 24 1 0 0.753521 3.126658 -1.637563 25 1 0 1.688593 2.815703 -5.035973 26 1 0 0.239504 1.956074 -4.561540 27 1 0 1.536797 1.108639 -5.388565 28 1 0 4.412433 2.124436 -3.661610 29 1 0 4.198757 0.396129 -3.818597 30 1 0 4.493236 1.112124 -2.240660 31 1 0 1.977673 -2.753445 -5.108170 32 1 0 2.626192 -1.128369 -5.116511 33 1 0 0.888621 -1.385509 -5.193799 34 1 0 0.562653 -3.957006 -2.663243 35 1 0 -0.612268 -2.659158 -2.703899 36 1 0 0.279164 -2.998850 -1.225414 37 1 0 3.316721 -2.492087 -1.075067 38 1 0 4.185382 -1.668256 -2.369003 39 1 0 3.618217 -3.307766 -2.588752 40 1 0 1.172198 1.082339 3.878303 41 1 0 1.958921 -0.503648 3.943226 42 1 0 0.204984 -0.400398 3.904647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362340 0.000000 3 N 2.362044 1.346003 0.000000 4 C 2.720614 2.327323 1.347536 0.000000 5 C 2.386864 2.723380 2.363789 1.361089 0.000000 6 C 1.404178 2.404375 2.781437 2.403357 1.406470 7 C 2.522883 3.772526 4.270737 3.780471 2.538092 8 Si 3.962336 5.067064 5.357940 4.651341 3.402330 9 C 3.956039 4.745526 4.965467 4.449144 3.587930 10 C 5.178053 6.428385 6.966364 6.415903 5.164483 11 C 5.242979 6.166379 6.090260 5.038528 3.814140 12 Si 3.783106 4.896885 5.270267 4.668672 3.476825 13 C 5.367086 6.601761 7.056890 6.414847 5.131344 14 C 3.762217 4.722507 5.332836 5.137423 4.285130 15 C 4.629299 5.398782 5.306861 4.387267 3.360240 16 C 3.729709 2.464590 1.494597 2.464105 3.729390 17 H 1.068940 2.100432 3.318157 3.788990 3.369344 18 H 2.129967 1.069098 2.061247 3.275857 3.791384 19 H 3.788628 3.274938 2.061603 1.069157 2.128544 20 H 3.369344 3.790133 3.317377 2.096741 1.067444 21 H 2.554995 3.914235 4.709426 4.496753 3.401367 22 H 5.032840 5.786112 5.955077 5.399595 4.573353 23 H 3.826564 4.349118 4.304837 3.702181 3.052192 24 H 3.609071 4.398090 4.861386 4.640891 3.910705 25 H 6.011701 7.191518 7.656894 7.062840 5.855391 26 H 4.969027 6.243071 6.967745 6.621196 5.450126 27 H 5.712045 7.011814 7.544475 6.933336 5.615184 28 H 6.114750 7.015900 6.924359 5.880669 4.732538 29 H 5.689302 6.680463 6.638046 5.567515 4.290505 30 H 5.142621 5.865799 5.563457 4.388171 3.305197 31 H 6.130746 7.304803 7.727056 7.084303 5.861078 32 H 5.860784 7.081356 7.417187 6.629906 5.293629 33 H 5.448379 6.759604 7.393352 6.898964 5.626621 34 H 4.802847 5.672723 6.192523 5.946419 5.132348 35 H 3.841493 4.896968 5.736215 5.712442 4.862489 36 H 3.251565 3.970831 4.535291 4.486691 3.880282 37 H 4.285663 4.811661 4.556751 3.655804 2.887744 38 H 5.090450 5.850079 5.626298 4.529530 3.445199 39 H 5.543866 6.296343 6.219895 5.347651 4.406605 40 H 4.193655 2.979191 2.112824 2.932259 4.159638 41 H 4.431711 3.279025 2.107590 2.609064 3.948774 42 H 3.930472 2.581795 2.106948 3.299514 4.447057 6 7 8 9 10 6 C 0.000000 7 C 1.489422 0.000000 8 Si 2.875065 1.939813 0.000000 9 C 3.252177 3.086282 1.885607 0.000000 10 C 4.349604 3.081193 1.879032 3.062587 0.000000 11 C 3.910358 3.178928 1.883089 3.083787 3.089090 12 Si 2.834752 1.943351 3.321588 4.876366 4.070286 13 C 4.429237 3.125826 3.724339 5.555375 3.645048 14 C 3.459858 3.062649 4.853362 6.136874 5.439047 15 C 3.495346 3.165248 4.146995 5.568078 5.304736 16 C 4.275377 5.764748 6.775082 6.186549 8.403270 17 H 2.151205 2.739823 4.210609 4.278181 5.061829 18 H 3.385792 4.650311 5.964459 5.530086 7.186931 19 H 3.385405 4.663046 5.332929 5.076294 7.168696 20 H 2.155069 2.768223 3.219681 3.653501 5.041391 21 H 2.094660 1.092747 2.440335 3.397922 2.971210 22 H 4.326937 4.036022 2.479173 1.088031 3.215573 23 H 3.113667 3.385717 2.515332 1.087023 4.026293 24 H 3.286945 3.224122 2.497642 1.088463 3.308862 25 H 5.176010 4.027311 2.466191 3.203348 1.088526 26 H 4.419076 3.223293 2.495394 3.311677 1.088132 27 H 4.811752 3.388411 2.513110 4.028305 1.085046 28 H 4.841441 4.104826 2.465195 3.289869 3.254195 29 H 4.326959 3.408342 2.508952 4.043742 3.336661 30 H 3.787673 3.457422 2.519004 3.298442 4.051734 31 H 5.242194 4.062776 4.780124 6.614529 4.691514 32 H 4.759419 3.418101 3.443510 5.328759 3.302827 33 H 4.698425 3.305333 3.858332 5.594140 3.328382 34 H 4.460292 4.026162 5.707238 7.111744 6.200086 35 H 3.788424 3.259899 5.004652 6.213476 5.292109 36 H 3.183995 3.282697 5.189233 6.217984 6.039163 37 H 3.287635 3.436712 4.603281 5.740203 5.978606 38 H 3.794038 3.397202 3.850808 5.257929 5.088730 39 H 4.503820 4.091743 5.073922 6.598363 6.025066 40 H 4.720146 6.182278 6.937495 6.064007 8.560719 41 H 4.747571 6.212650 7.215776 6.760856 8.932608 42 H 4.746275 6.207315 7.400696 6.864655 8.915680 11 12 13 14 15 11 C 0.000000 12 Si 3.782058 0.000000 13 C 4.005698 1.877945 0.000000 14 C 5.607537 1.882981 3.079475 0.000000 15 C 3.789812 1.882134 3.079971 3.067136 0.000000 16 C 7.418645 6.704978 8.519659 6.633187 6.584900 17 H 5.723938 3.959645 5.329092 3.680758 5.158210 18 H 7.177583 5.745761 7.409567 5.313623 6.352598 19 H 5.400926 5.400626 7.114792 5.957220 4.780343 20 H 3.098194 3.422490 4.899014 4.593739 2.906266 21 H 4.005277 2.433383 3.290023 3.057248 4.020985 22 H 3.332012 5.726630 6.164202 7.093427 6.370368 23 H 3.273964 5.113311 6.059357 6.336234 5.496381 24 H 4.034634 5.141120 5.870419 6.124651 6.083154 25 H 3.330302 5.073777 4.568676 6.513450 6.144433 26 H 4.040500 4.353415 4.022188 5.398185 5.836123 27 H 3.287110 3.831961 2.935689 5.227509 5.073517 28 H 1.088602 4.801974 4.783601 6.632225 4.832795 29 H 1.086844 3.427809 3.335390 5.310549 3.315344 30 H 1.087709 4.049639 4.647301 5.794649 3.637949 31 H 4.868550 2.460669 1.088440 3.238838 3.291033 32 H 3.346263 2.509153 1.086491 4.041062 3.288818 33 H 4.526389 2.500524 1.087177 3.323102 4.037302 34 H 6.245900 2.481514 3.284639 1.088127 3.271477 35 H 6.044134 2.500294 3.297044 1.088162 4.025509 36 H 5.961020 2.505250 4.036928 1.087948 3.285189 37 H 4.345906 2.506557 4.034721 3.236548 1.086861 38 H 3.037816 2.517993 3.357858 4.034601 1.087111 39 H 4.610288 2.458682 3.218005 3.290190 1.088529 40 H 7.600374 7.344366 9.094066 7.429094 7.272721 41 H 7.612323 6.931276 8.774738 6.901210 6.519002 42 H 8.196727 7.072948 8.896739 6.717712 7.100693 16 17 18 19 20 16 C 0.000000 17 H 4.564747 0.000000 18 H 2.602468 2.445561 0.000000 19 H 2.599302 4.856367 4.118550 0.000000 20 H 4.560635 4.278187 4.857454 2.441016 0.000000 21 H 6.173801 2.320987 4.606823 5.468732 3.800596 22 H 7.099822 5.306862 6.535654 5.922397 4.503397 23 H 5.416759 4.386863 5.180163 4.197857 3.116252 24 H 6.047312 3.728986 5.024880 5.398301 4.241681 25 H 9.044463 5.936362 7.947168 7.741752 5.653902 26 H 8.385289 4.644014 6.873581 7.475003 5.531346 27 H 9.017623 5.573402 7.792481 7.668870 5.398722 28 H 8.200445 6.557544 8.003466 6.177751 4.020585 29 H 8.000171 6.115711 7.697119 5.928090 3.523526 30 H 6.791163 5.802924 6.912322 4.580342 2.423689 31 H 9.148817 6.091183 8.086461 7.733194 5.598592 32 H 8.882540 5.923103 7.960394 7.241499 4.877108 33 H 8.871495 5.204679 7.472999 7.696751 5.537942 34 H 7.421785 4.739655 6.235202 6.672452 5.323974 35 H 7.039610 3.453544 5.347346 6.627235 5.279346 36 H 5.735200 3.307516 4.508909 5.297228 4.356449 37 H 5.723790 4.957064 5.750005 3.968831 2.569295 38 H 6.890676 5.692718 6.868348 4.788752 2.693037 39 H 7.437027 5.993851 7.197800 5.681163 3.956933 40 H 1.079822 4.995320 3.051252 2.967334 4.940676 41 H 1.078347 5.341405 3.540843 2.354382 4.608514 42 H 1.078201 4.584906 2.304344 3.573001 5.361025 21 22 23 24 25 21 H 0.000000 22 H 4.303992 0.000000 23 H 3.900500 1.750786 0.000000 24 H 3.214434 1.751364 1.759452 0.000000 25 H 3.980546 2.976674 4.199228 3.538395 0.000000 26 H 2.743676 3.550998 4.332200 3.191256 1.750402 27 H 3.304346 4.210546 4.910787 4.330812 1.749694 28 H 4.815066 3.171162 3.556294 4.299866 3.128263 29 H 4.215875 4.330537 4.287092 4.907376 3.692866 30 H 4.431546 3.639311 3.118715 4.290401 4.310682 31 H 4.227436 7.230401 7.067314 6.936805 5.577112 32 H 3.746332 5.786226 5.851192 5.806481 4.054785 33 H 3.112788 6.164767 6.246805 5.746713 4.279608 34 H 4.070789 8.037652 7.303804 7.160080 7.264102 35 H 2.873257 7.144838 6.549727 6.039712 6.380175 36 H 3.365164 7.244751 6.257566 6.157656 7.093368 37 H 4.316091 6.621282 5.488687 6.201345 6.819986 38 H 4.370049 5.932921 5.152263 5.941706 5.783820 39 H 4.829935 7.368092 6.568191 7.107253 6.870896 40 H 6.573478 6.876407 5.230878 5.897399 9.095907 41 H 6.752471 7.657159 5.922536 6.765893 9.576908 42 H 6.469749 7.814057 6.195724 6.592201 9.616605 26 27 28 29 30 26 H 0.000000 27 H 1.756442 0.000000 28 H 4.272184 3.504782 0.000000 29 H 4.319847 3.171513 1.748527 0.000000 30 H 4.918636 4.318547 1.746540 1.757627 0.000000 31 H 5.049714 3.897266 5.640417 4.063991 5.430772 32 H 3.939297 2.502998 3.985992 2.545906 4.095874 33 H 3.462266 2.584345 5.204284 4.002801 5.287008 34 H 6.218720 5.834132 7.266463 5.788427 6.428386 35 H 5.047446 5.101197 7.003399 5.807176 6.364223 36 H 5.973490 5.982051 7.019047 5.797731 5.974047 37 H 6.435130 5.894033 5.403986 4.080041 3.966501 38 H 5.789036 4.883022 4.013340 2.522536 2.800314 39 H 6.558629 5.628134 5.593802 3.945680 4.519099 40 H 8.536058 9.274075 8.272567 8.298989 6.962176 41 H 9.018739 9.479450 8.411900 8.128490 6.875603 42 H 8.788087 9.508665 9.018073 8.731161 7.644712 31 32 33 34 35 31 H 0.000000 32 H 1.749719 0.000000 33 H 1.750605 1.758195 0.000000 34 H 3.070588 4.275267 3.622509 0.000000 35 H 3.535138 4.318754 3.174028 1.751143 0.000000 36 H 4.245109 4.914049 4.326938 1.750937 1.759534 37 H 4.257614 4.320860 4.907560 3.500455 4.256520 38 H 3.681663 3.204895 4.350638 4.295244 4.910345 39 H 3.057143 3.481875 4.234624 3.124665 4.281466 40 H 9.804016 9.375927 9.406048 8.279998 7.778722 41 H 9.326827 9.105732 9.241669 7.584238 7.445905 42 H 9.482095 9.368751 9.177120 7.477604 7.031556 36 37 38 39 40 36 H 0.000000 37 H 3.083207 0.000000 38 H 4.282151 1.762822 0.000000 39 H 3.619861 1.745702 1.748702 0.000000 40 H 6.595570 6.473899 7.461494 8.190167 0.000000 41 H 5.980171 5.566037 6.793944 7.299525 1.771582 42 H 5.751085 6.233427 7.537222 7.890955 1.770510 41 42 41 H 0.000000 42 H 1.757397 0.000000 Interatomic angles: C1-C2-N3=121.4145 C2-N3-C4=119.5463 N3-C4-C5=121.5447 C2-C1-C6=120.7005 C1-C6-C7=121.3286 C6-C7-Si8=113.2906 C7-Si8-C9=107.5571 C7-Si8-C10=107.5658 C9-Si8-C10=108.8813 C7-Si8-C11=112.5078 C9-Si8-C11=109.8227 C10-Si8-C11=110.3907 C6-C7-Si12=110.6427 Si8-C7-Si12=117.6039 C7-Si12-C13=109.7587 C7-Si12-C14=106.3286 C13-Si12-C14=109.9311 C7-Si12-C15=111.6574 C13-Si12-C15=109.9944 C14-Si12-C15=109.0995 C2-N3-C16=120.2787 C4-N3-C16=120.1335 C2-C1-H17=119.0269 C6-C1-H17=120.2726 C1-C2-H18=121.8654 N3-C2-H18=116.72 N3-C4-H19=116.6235 C5-C4-H19=121.8317 C4-C5-H20=118.9003 C6-C7-H21=107.4316 Si8-C7-H21=103.6193 Si12-C7-H21=102.9341 Si8-C9-H22=110.0535 Si8-C9-H23=112.8179 H22-C9-H23=107.2088 Si8-C9-H24=111.4029 H22-C9-H24=107.1572 H23-C9-H24=107.9504 Si8-C10-H25=109.5137 Si8-C10-H26=111.703 H25-C10-H26=107.0602 Si8-C10-H27=113.2194 H25-C10-H27=107.2176 H26-C10-H27=107.8478 Si8-C11-H28=109.1674 Si8-C11-H29=112.5177 H28-C11-H29=106.9805 Si8-C11-H30=113.2375 H28-C11-H30=106.7435 H29-C11-H30=107.8546 Si12-C13-H31=109.1864 Si12-C13-H32=112.9121 H31-C13-H32=107.1228 Si12-C13-H33=112.2174 H31-C13-H33=107.1524 H32-C13-H33=107.9696 Si12-C14-H34=110.3982 Si12-C14-H35=111.7984 H34-C14-H35=107.1522 Si12-C14-H36=112.1841 H34-C14-H36=107.1492 H35-C14-H36=107.9126 Si12-C15-H37=112.4013 Si12-C15-H38=113.2605 H37-C15-H38=108.3633 Si12-C15-H39=108.7602 H37-C15-H39=106.7347 H38-C15-H39=106.9822 N3-C16-H40=109.2503 N3-C16-H41=108.922 H40-C16-H41=110.3445 N3-C16-H42=108.8798 H40-C16-H42=110.2559 H41-C16-H42=109.1573 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.741727 0.130464 -1.405369 2 6 0 3.084318 0.114733 -1.174777 3 7 0 3.581299 -0.049137 0.065336 4 6 0 2.737276 -0.201332 1.104718 5 6 0 1.387123 -0.193142 0.932719 6 6 0 0.830914 -0.029037 -0.348631 7 6 0 -0.639711 0.001769 -0.582492 8 14 0 -1.536022 -1.632836 -0.046237 9 6 0 -0.343924 -3.061595 -0.351299 10 6 0 -3.037602 -1.846350 -1.155485 11 6 0 -2.055298 -1.609786 1.763692 12 14 0 -1.395372 1.684946 0.027837 13 6 0 -3.258878 1.665293 -0.203761 14 6 0 -0.629312 3.029226 -1.045329 15 6 0 -0.974494 2.022017 1.831076 16 6 0 5.058570 -0.114625 0.282592 17 1 0 1.388718 0.267545 -2.404982 18 1 0 3.794200 0.232701 -1.965423 19 1 0 3.182170 -0.326880 2.068773 20 1 0 0.757567 -0.311300 1.786613 21 1 0 -0.798633 0.039805 -1.662951 22 1 0 -0.855895 -4.011239 -0.210329 23 1 0 0.507490 -3.051834 0.324437 24 1 0 0.036887 -3.050373 -1.370911 25 1 0 -3.474152 -2.829869 -0.991151 26 1 0 -2.771375 -1.787215 -2.208888 27 1 0 -3.815880 -1.114032 -0.967548 28 1 0 -2.588803 -2.530268 1.994217 29 1 0 -2.727536 -0.787254 1.993401 30 1 0 -1.213952 -1.554740 2.450872 31 1 0 -3.659278 2.649095 0.033965 32 1 0 -3.758281 0.951294 0.445288 33 1 0 -3.543364 1.442556 -1.229143 34 1 0 -1.024356 4.005109 -0.770351 35 1 0 -0.850406 2.879130 -2.100168 36 1 0 0.451802 3.077707 -0.933642 37 1 0 0.091775 2.162017 1.988353 38 1 0 -1.320805 1.242999 2.505621 39 1 0 -1.460523 2.946702 2.137065 40 1 0 5.378053 -1.145543 0.248620 41 1 0 5.290356 0.318255 1.242656 42 1 0 5.550400 0.454252 -0.490066 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5623564 0.3059079 0.2459703 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1429.2368095293 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.68105913 A.U. after 16 cycles Convg = 0.5143D-08 -V/T = 2.0050 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000077995 0.000566215 0.000261307 2 6 -0.000084869 -0.000104856 -0.000270156 3 7 -0.000258113 0.000835540 0.000125577 4 6 0.000063934 -0.000108824 0.000053757 5 6 -0.000004461 0.000722016 0.000169235 6 6 -0.000655609 -0.002175975 -0.000794252 7 6 0.000639180 0.000322700 0.000795272 8 14 -0.000495190 0.001061819 0.000020596 9 6 0.000229012 0.000018840 -0.000097697 10 6 0.000012019 -0.000067793 -0.000012402 11 6 0.000091336 0.000019870 -0.000196581 12 14 -0.000125147 -0.000539210 -0.000241695 13 6 -0.000212198 0.000237039 -0.000065732 14 6 0.000191613 -0.000184286 0.000061817 15 6 0.000301677 0.000104477 0.000322011 16 6 0.000229468 -0.000597059 -0.000061159 17 1 0.000016181 0.000001597 0.000048925 18 1 0.000025617 0.000027649 -0.000048897 19 1 0.000022027 0.000074356 0.000055003 20 1 0.000055470 0.000177275 -0.000005415 21 1 0.000274938 -0.000014821 -0.000136716 22 1 0.000157286 -0.000050610 -0.000009394 23 1 -0.000023491 0.000096121 0.000058349 24 1 0.000102209 0.000076817 -0.000036482 25 1 0.000055329 -0.000026378 -0.000009380 26 1 0.000001403 0.000070573 0.000010270 27 1 -0.000060923 -0.000089254 -0.000019828 28 1 -0.000032866 0.000047737 0.000082996 29 1 0.000086526 0.000259120 0.000153257 30 1 -0.000122038 -0.000016604 0.000056568 31 1 -0.000001308 -0.000038060 0.000064144 32 1 -0.000198669 -0.000126798 -0.000039776 33 1 0.000011817 -0.000027489 -0.000062037 34 1 -0.000026904 -0.000026733 0.000005737 35 1 0.000041890 0.000043288 0.000003201 36 1 -0.000015472 -0.000017980 0.000004488 37 1 0.000085198 -0.000172641 -0.000062953 38 1 -0.000400966 -0.000430338 0.000088721 39 1 0.000075840 -0.000067817 -0.000238974 40 1 -0.000047977 -0.000094272 -0.000091020 41 1 0.000181007 0.000056479 0.000056152 42 1 -0.000106782 0.000158272 0.000003166 ------------------------------------------------------------------- Cartesian Forces: Max 0.002175975 RMS 0.000313812 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000014( 1) 3 N 2 0.000274( 2) 1 0.000842( 42) 4 C 3 -0.000013( 3) 2 0.001032( 43) 1 0.004236( 82) 0 5 C 4 -0.000162( 4) 3 0.000190( 44) 2 0.001954( 83) 0 6 C 1 0.000135( 5) 2 0.000633( 45) 3 0.005125( 84) 0 7 C 6 -0.000496( 6) 1 0.000072( 46) 2 0.002714( 85) 0 8 Si 7 0.001109( 7) 6 -0.000990( 47) 1 -0.001761( 86) 0 9 C 8 -0.000017( 8) 7 0.001745( 48) 6 0.000868( 87) 0 10 C 8 0.000004( 9) 7 -0.000249( 49) 6 -0.000145( 88) 0 11 C 8 -0.000033( 10) 7 0.001021( 50) 6 -0.001060( 89) 0 12 Si 7 0.001114( 11) 6 0.000782( 51) 1 0.002924( 90) 0 13 C 12 0.000084( 12) 7 -0.000194( 52) 6 -0.001440( 91) 0 14 C 12 0.000000( 13) 7 0.000599( 53) 6 -0.000554( 92) 0 15 C 12 0.000268( 14) 7 0.001946( 54) 6 0.000925( 93) 0 16 C 3 -0.000115( 15) 2 0.000696( 55) 1 0.000861( 94) 0 17 H 1 -0.000038( 16) 2 -0.000071( 56) 3 0.000003( 95) 0 18 H 2 -0.000048( 17) 1 -0.000057( 57) 6 -0.000047( 96) 0 19 H 4 0.000049( 18) 3 -0.000067( 58) 2 -0.000134( 97) 0 20 H 5 0.000051( 19) 4 -0.000039( 59) 3 -0.000314( 98) 0 21 H 7 -0.000219( 20) 6 0.000445( 60) 1 0.000031( 99) 0 22 H 9 0.000012( 21) 8 -0.000164( 61) 7 -0.000279( 100) 0 23 H 9 0.000032( 22) 8 0.000227( 62) 7 0.000006( 101) 0 24 H 9 -0.000097( 23) 8 0.000125( 63) 7 -0.000129( 102) 0 25 H 10 -0.000001( 24) 8 -0.000043( 64) 7 0.000113( 103) 0 26 H 10 0.000005( 25) 8 0.000003( 65) 7 0.000136( 104) 0 27 H 10 0.000064( 26) 8 0.000004( 66) 7 0.000168( 105) 0 28 H 11 -0.000011( 27) 8 -0.000097( 67) 7 0.000173( 106) 0 29 H 11 -0.000275( 28) 8 0.000302( 68) 7 0.000059( 107) 0 30 H 11 -0.000007( 29) 8 -0.000270( 69) 7 0.000060( 108) 0 31 H 13 0.000014( 30) 12 -0.000151( 70) 7 0.000007( 109) 0 32 H 13 -0.000207( 31) 12 0.000242( 71) 7 -0.000039( 110) 0 33 H 13 0.000007( 32) 12 0.000132( 72) 7 -0.000045( 111) 0 34 H 14 0.000018( 33) 12 0.000069( 73) 7 -0.000007( 112) 0 35 H 14 -0.000027( 34) 12 -0.000103( 74) 7 -0.000039( 113) 0 36 H 14 0.000006( 35) 12 0.000047( 75) 7 -0.000007( 114) 0 37 H 15 -0.000042( 36) 12 0.000265( 76) 7 0.000285( 115) 0 38 H 15 -0.000589( 37) 12 0.000106( 77) 7 -0.000124( 116) 0 39 H 15 0.000174( 38) 12 -0.000130( 78) 7 0.000355( 117) 0 40 H 16 -0.000119( 39) 3 -0.000117( 79) 2 0.000086( 118) 0 41 H 16 0.000132( 40) 3 0.000025( 80) 2 0.000283( 119) 0 42 H 16 0.000025( 41) 3 0.000006( 81) 2 -0.000365( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.005125041 RMS 0.000868675 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 3 out of a maximum of 130 on scan point 13 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 3 Trust test= 8.81D-01 RLast= 3.78D-01 DXMaxT set to 4.00D-01 Eigenvalues --- 0.00188 0.00323 0.00545 0.00675 0.00778 Eigenvalues --- 0.00920 0.01465 0.02221 0.03599 0.04104 Eigenvalues --- 0.05226 0.06747 0.07674 0.07748 0.07857 Eigenvalues --- 0.08012 0.08087 0.08206 0.08277 0.08503 Eigenvalues --- 0.08985 0.09029 0.09181 0.09376 0.09687 Eigenvalues --- 0.10347 0.10727 0.13028 0.13198 0.16065 Eigenvalues --- 0.16925 0.17754 0.17843 0.18323 0.18689 Eigenvalues --- 0.18771 0.19395 0.19639 0.19919 0.20097 Eigenvalues --- 0.20561 0.21122 0.21476 0.21806 0.22356 Eigenvalues --- 0.23111 0.24348 0.26317 0.28158 0.28473 Eigenvalues --- 0.29908 0.30128 0.30265 0.30688 0.31179 Eigenvalues --- 0.31465 0.31677 0.31744 0.32324 0.32568 Eigenvalues --- 0.32774 0.33120 0.33270 0.33674 0.33826 Eigenvalues --- 0.33990 0.34065 0.34215 0.34827 0.35099 Eigenvalues --- 0.35137 0.36057 0.36161 0.36404 0.37620 Eigenvalues --- 0.38104 0.38336 0.38368 0.38407 0.38418 Eigenvalues --- 0.38456 0.38504 0.38528 0.38585 0.38615 Eigenvalues --- 0.38675 0.38759 0.38989 0.39200 0.39289 Eigenvalues --- 0.39478 0.39562 0.39890 0.40291 0.40638 Eigenvalues --- 0.40816 0.41167 0.41248 0.41316 0.41613 Eigenvalues --- 0.42727 0.43793 0.44903 0.46709 0.47273 Eigenvalues --- 0.49210 0.50015 0.51844 0.54377 0.56257 Eigenvalues --- 0.58858 0.61753 0.67803 0.76333 0.83730 Eigenvalues --- 0.98545 2.12212 3.47299 24.156251000.00000 RFO step: Lambda=-2.00098071D-04. Quartic linear search produced a step of -0.11242. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57445 -0.00001 -0.00021 0.00011 -0.00011 2.57434 r2 2.54358 0.00027 0.00024 -0.00050 -0.00026 2.54332 r3 2.54647 -0.00001 -0.00014 0.00118 0.00104 2.54751 r4 2.57209 -0.00016 0.00010 -0.00091 -0.00081 2.57128 r5 2.65351 0.00013 0.00021 -0.00026 -0.00005 2.65346 r6 2.81460 -0.00050 -0.00057 -0.00380 -0.00438 2.81022 r7 3.66572 0.00111 0.00124 0.00639 0.00762 3.67334 r8 3.56328 -0.00002 -0.00012 -0.00103 -0.00116 3.56213 r9 3.55086 0.00000 -0.00014 -0.00059 -0.00073 3.55012 r10 3.55852 -0.00003 -0.00032 0.00074 0.00042 3.55895 r11 3.67240 0.00111 -0.00015 0.00465 0.00450 3.67690 r12 3.54880 0.00008 -0.00005 0.00027 0.00023 3.54903 r13 3.55832 0.00000 0.00008 0.00018 0.00026 3.55857 r14 3.55672 0.00027 0.00021 -0.00009 0.00013 3.55684 r15 2.82438 -0.00011 -0.00003 -0.00054 -0.00057 2.82381 r16 2.02000 -0.00004 0.00008 -0.00005 0.00003 2.02003 r17 2.02030 -0.00005 0.00004 -0.00029 -0.00025 2.02005 r18 2.02041 0.00005 -0.00003 0.00033 0.00029 2.02071 r19 2.01718 0.00005 0.00003 0.00051 0.00054 2.01771 r20 2.06499 -0.00022 0.00009 -0.00027 -0.00018 2.06481 r21 2.05608 0.00001 0.00001 0.00036 0.00037 2.05645 r22 2.05418 0.00003 0.00007 0.00007 0.00013 2.05431 r23 2.05690 -0.00010 -0.00004 -0.00066 -0.00070 2.05620 r24 2.05702 0.00000 0.00000 -0.00002 -0.00002 2.05700 r25 2.05627 0.00001 -0.00001 0.00013 0.00012 2.05639 r26 2.05044 0.00006 0.00003 0.00018 0.00022 2.05066 r27 2.05716 -0.00001 0.00002 -0.00015 -0.00013 2.05703 r28 2.05384 -0.00027 -0.00003 -0.00060 -0.00062 2.05321 r29 2.05547 -0.00001 -0.00005 0.00018 0.00013 2.05560 r30 2.05685 0.00001 0.00000 0.00012 0.00012 2.05697 r31 2.05317 -0.00021 0.00005 -0.00057 -0.00052 2.05265 r32 2.05447 0.00001 0.00000 0.00023 0.00023 2.05470 r33 2.05626 0.00002 -0.00002 0.00021 0.00019 2.05646 r34 2.05633 -0.00003 -0.00001 -0.00003 -0.00004 2.05629 r35 2.05592 0.00001 0.00009 -0.00051 -0.00042 2.05551 r36 2.05387 -0.00004 0.00007 -0.00022 -0.00015 2.05372 r37 2.05434 -0.00059 -0.00033 -0.00114 -0.00148 2.05286 r38 2.05702 0.00017 0.00016 0.00027 0.00043 2.05745 r39 2.04057 -0.00012 -0.00002 -0.00010 -0.00012 2.04045 r40 2.03778 0.00013 -0.00005 0.00067 0.00061 2.03839 r41 2.03751 0.00003 0.00008 -0.00036 -0.00028 2.03723 a1 2.11908 0.00084 0.00003 0.00008 0.00011 2.11919 a2 2.08648 0.00103 0.00000 0.00001 0.00000 2.08648 a3 2.12135 0.00019 0.00004 -0.00007 -0.00003 2.12133 a4 2.10662 0.00063 -0.00006 0.00007 0.00001 2.10663 a5 2.11758 0.00007 0.00029 0.00092 0.00122 2.11880 a6 1.97729 -0.00099 -0.00416 0.00319 -0.00096 1.97633 a7 1.87723 0.00174 -0.00063 0.00938 0.00876 1.88598 a8 1.87738 -0.00025 0.00021 -0.00258 -0.00238 1.87500 a9 1.96363 0.00102 0.00049 -0.00129 -0.00080 1.96283 a10 1.93108 0.00078 0.00290 0.00108 0.00398 1.93506 a11 1.91565 -0.00019 -0.00101 -0.00810 -0.00911 1.90654 a12 1.85578 0.00060 -0.00108 0.00642 0.00534 1.86113 a13 1.94879 0.00195 0.00218 0.00352 0.00571 1.95450 a14 2.09926 0.00070 -0.00065 0.00485 0.00420 2.10346 a15 2.07741 -0.00007 0.00012 -0.00020 -0.00009 2.07732 a16 2.12695 -0.00006 0.00011 -0.00055 -0.00044 2.12651 a17 2.03546 -0.00007 0.00007 -0.00079 -0.00072 2.03475 a18 2.07520 -0.00004 0.00005 0.00052 0.00058 2.07578 a19 1.87504 0.00044 -0.00030 0.00178 0.00148 1.87652 a20 1.92080 -0.00016 -0.00030 -0.00537 -0.00568 1.91512 a21 1.96904 0.00023 -0.00056 0.00099 0.00043 1.96948 a22 1.94435 0.00013 0.00078 0.00462 0.00540 1.94975 a23 1.91138 -0.00004 0.00003 0.00108 0.00111 1.91249 a24 1.94959 0.00000 0.00022 -0.00245 -0.00223 1.94736 a25 1.97605 0.00000 -0.00035 0.00104 0.00070 1.97675 a26 1.90533 -0.00010 -0.00020 -0.00016 -0.00036 1.90497 a27 1.96380 0.00030 0.00044 0.00413 0.00458 1.96838 a28 1.97637 -0.00027 -0.00068 -0.00385 -0.00453 1.97184 a29 1.90566 -0.00015 0.00017 -0.00089 -0.00072 1.90494 a30 1.97069 0.00024 -0.00023 0.00296 0.00272 1.97341 a31 1.95856 0.00013 0.00007 -0.00160 -0.00153 1.95703 a32 1.92681 0.00007 0.00040 -0.00358 -0.00318 1.92363 a33 1.95125 -0.00010 -0.00002 0.00128 0.00126 1.95251 a34 1.95798 0.00005 -0.00038 0.00253 0.00215 1.96013 a35 1.96177 0.00026 -0.00016 -0.00054 -0.00070 1.96107 a36 1.97677 0.00011 0.00057 0.00216 0.00273 1.97950 a37 1.89822 -0.00013 -0.00043 -0.00197 -0.00240 1.89582 a38 1.90678 -0.00012 -0.00005 -0.00092 -0.00097 1.90581 a39 1.90105 0.00003 -0.00008 0.00126 0.00118 1.90223 a40 1.90031 0.00001 0.00017 -0.00030 -0.00014 1.90017 d1 -0.00001 0.00424 0.00020 0.00283 0.00303 0.00302 d2 -0.00047 0.00195 -0.00029 -0.00380 -0.00408 -0.00456 d3 -0.00339 0.00513 0.00049 0.00597 0.00646 0.00307 d4 3.12898 0.00271 0.00365 0.01259 0.01623 3.14522 d6 5.70582 0.00087 0.00018 0.03644 0.03662 5.74244 d7 3.66133 -0.00014 -0.00042 0.03050 0.03008 3.69141 d8 1.53574 -0.00106 -0.00141 0.02895 0.02754 1.56328 d10 3.18794 -0.00144 -0.00280 -0.02181 -0.02462 3.16332 d11 1.11344 -0.00055 -0.00200 -0.01617 -0.01817 1.09527 d12 5.32153 0.00093 -0.00117 -0.01972 -0.02089 5.30064 d13 3.10077 0.00086 0.00123 0.00385 0.00508 3.10585 d14 3.13690 0.00000 0.00033 0.00148 0.00180 3.13870 d15 3.13971 -0.00005 0.00034 0.00385 0.00418 3.14390 d16 3.14279 -0.00013 -0.00050 -0.00488 -0.00537 3.13741 d17 3.14811 -0.00031 -0.00066 -0.00309 -0.00375 3.14436 d18 6.39930 0.00003 -0.01048 0.00564 -0.00484 6.39446 d19 3.29361 -0.00028 -0.00265 -0.03462 -0.03727 3.25634 d20 1.20467 0.00001 -0.00192 -0.03044 -0.03236 1.17232 d21 5.36548 -0.00013 -0.00217 -0.03484 -0.03701 5.32848 d22 2.98490 0.00011 0.00165 0.05148 0.05313 3.03804 d23 0.91795 0.00014 0.00144 0.05226 0.05369 0.97164 d24 5.07210 0.00017 0.00152 0.05360 0.05512 5.12722 d25 3.09904 0.00017 0.00475 0.01281 0.01756 3.11660 d26 1.02895 0.00006 0.00440 0.00917 0.01356 1.04251 d27 5.17183 0.00006 0.00412 0.00991 0.01402 5.18585 d28 3.25246 0.00001 0.00356 -0.01855 -0.01499 3.23747 d29 1.17471 -0.00004 0.00356 -0.01975 -0.01618 1.15853 d30 5.32326 -0.00004 0.00373 -0.02054 -0.01680 5.30646 d31 3.12241 -0.00001 0.00045 -0.02900 -0.02854 3.09387 d32 1.04229 -0.00004 0.00008 -0.02689 -0.02680 1.01548 d33 5.20687 -0.00001 0.00050 -0.03054 -0.03004 5.17683 d34 1.13194 0.00029 0.00909 0.01350 0.02259 1.15453 d35 -1.01893 -0.00012 0.00860 0.01057 0.01917 -0.99976 d36 3.19080 0.00035 0.00867 0.01315 0.02182 3.21262 d37 -1.60791 0.00009 0.01819 -0.09674 -0.07855 -1.68647 d38 2.57045 0.00028 0.01877 -0.09875 -0.07998 2.49047 d39 0.49458 -0.00036 0.01851 -0.10023 -0.08172 0.41286 d5 8.38584 -0.00176 -0.01585 0.00575 -0.01010 8.37574 d9 4.45059 0.00292 0.00000 0.00000 0.00000 4.45059 Item Value Threshold Converged? Maximum Force 0.005125 0.002500 NO RMS Force 0.000830 0.001667 YES Maximum Displacement 0.081719 0.010000 NO RMS Displacement 0.018818 0.006667 NO Predicted change in Energy=-1.258941D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.362284( 1) 3 3 N 2 1.345868( 2) 1 121.421( 42) 4 4 C 3 1.348085( 3) 2 119.547( 43) 1 0.173( 82) 0 5 5 C 4 1.360661( 4) 3 121.543( 44) 2 -0.261( 83) 0 6 6 C 1 1.404153( 5) 2 120.701( 45) 3 0.176( 84) 0 7 7 C 6 1.487106( 6) 1 121.398( 46) 2 180.208( 85) 0 8 8 Si 7 1.943847( 7) 6 113.235( 47) 1 479.894( 86) 0 9 9 C 8 1.884996( 8) 7 108.059( 48) 6 329.018( 87) 0 10 10 C 8 1.878644( 9) 7 107.430( 49) 6 211.502( 88) 0 11 11 C 8 1.883314( 10) 7 112.462( 50) 6 89.569( 89) 0 12 12 Si 7 1.945734( 11) 6 110.871( 51) 1 255.000( 90) 0 13 13 C 12 1.878066( 12) 7 109.237( 52) 6 181.245( 91) 0 14 14 C 12 1.883117( 13) 7 106.635( 53) 6 62.754( 92) 0 15 15 C 12 1.882200( 14) 7 111.985( 54) 6 303.704( 93) 0 16 16 C 3 1.494294( 15) 2 120.519( 55) 1 177.952( 94) 0 17 17 H 1 1.068954( 16) 2 119.022( 56) 3 179.834( 95) 0 18 18 H 2 1.068964( 17) 1 121.840( 57) 6 180.132( 96) 0 19 19 H 4 1.069313( 18) 3 116.582( 58) 2 179.761( 97) 0 20 20 H 5 1.067728( 19) 4 118.933( 59) 3 180.158( 98) 0 21 21 H 7 1.092650( 20) 6 107.517( 60) 1 366.376( 99) 0 22 22 H 9 1.088227( 21) 8 109.728( 61) 7 186.574(100) 0 23 23 H 9 1.087094( 22) 8 112.843( 62) 7 67.169(101) 0 24 24 H 9 1.088092( 23) 8 111.713( 63) 7 305.299(102) 0 25 25 H 10 1.088515( 24) 8 109.577( 64) 7 174.067(103) 0 26 26 H 10 1.088195( 25) 8 111.575( 65) 7 55.671(104) 0 27 27 H 10 1.085161( 26) 8 113.259( 66) 7 293.768(105) 0 28 28 H 11 1.088533( 27) 8 109.147( 67) 7 178.568(106) 0 29 29 H 11 1.086513( 28) 8 112.780( 68) 7 59.732(107) 0 30 30 H 11 1.087778( 29) 8 112.978( 69) 7 297.127(108) 0 31 31 H 13 1.088502( 30) 12 109.145( 70) 7 185.493(109) 0 32 32 H 13 1.086215( 31) 12 113.068( 71) 7 66.379(110) 0 33 33 H 13 1.087300( 32) 12 112.130( 72) 7 304.038(111) 0 34 34 H 14 1.088229( 33) 12 110.216( 73) 7 177.266(112) 0 35 35 H 14 1.088140( 34) 12 111.871( 74) 7 58.183(113) 0 36 36 H 14 1.087727( 35) 12 112.307( 75) 7 296.611(114) 0 37 37 H 15 1.086781( 36) 12 112.361( 76) 7 66.150(115) 0 38 38 H 15 1.086329( 37) 12 113.417( 77) 7 -57.282(116) 0 39 39 H 15 1.088756( 38) 12 108.623( 78) 7 184.070(117) 0 40 40 H 16 1.079757( 39) 3 109.195( 79) 2 -96.627(118) 0 41 41 H 16 1.078671( 40) 3 108.990( 80) 2 142.693(119) 0 42 42 H 16 1.078054( 41) 3 108.872( 81) 2 23.655(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.362284 3 7 0 1.148513 0.000000 2.063908 4 6 0 2.327198 0.003541 1.409674 5 6 0 2.386803 0.001854 0.050320 6 6 0 1.207343 -0.003707 -0.716907 7 6 0 1.225451 0.000836 -2.203895 8 14 0 2.132568 1.547266 -2.955052 9 6 0 1.895255 2.995565 -1.772123 10 6 0 1.299640 1.948850 -4.590369 11 6 0 3.975227 1.249262 -3.205392 12 14 0 1.695763 -1.755468 -2.896776 13 6 0 1.742312 -1.688289 -4.773063 14 6 0 0.340058 -2.936536 -2.337070 15 6 0 3.346933 -2.359127 -2.224535 16 6 0 1.125434 0.046001 3.557316 17 1 0 -0.934726 -0.002702 -0.518597 18 1 0 -0.908110 0.000695 1.926217 19 1 0 3.209654 0.007370 2.013568 20 1 0 3.342990 0.002221 -0.424810 21 1 0 0.194575 0.122684 -2.544969 22 1 0 2.292055 3.904512 -2.220013 23 1 0 2.408574 2.854748 -0.824260 24 1 0 0.842990 3.174310 -1.560619 25 1 0 1.711092 2.873125 -4.991974 26 1 0 0.229442 2.102704 -4.467191 27 1 0 1.440444 1.180052 -5.343164 28 1 0 4.423180 2.136191 -3.649913 29 1 0 4.179857 0.419078 -3.875789 30 1 0 4.505794 1.063918 -2.274044 31 1 0 1.909006 -2.691111 -5.162162 32 1 0 2.540694 -1.059618 -5.156759 33 1 0 0.804573 -1.333297 -5.193594 34 1 0 0.521063 -3.932805 -2.735728 35 1 0 -0.640868 -2.623728 -2.689183 36 1 0 0.293804 -3.028578 -1.254232 37 1 0 3.314831 -2.544014 -1.154077 38 1 0 4.170925 -1.682236 -2.431818 39 1 0 3.590195 -3.307697 -2.700381 40 1 0 1.256475 1.067063 3.883100 41 1 0 1.919541 -0.575705 3.939947 42 1 0 0.178308 -0.335345 3.903334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362284 0.000000 3 N 2.361948 1.345868 0.000000 4 C 2.720854 2.327684 1.348085 0.000000 5 C 2.387334 2.723615 2.363874 1.360661 0.000000 6 C 1.404153 2.404313 2.781440 2.403430 1.407052 7 C 2.521683 3.770857 4.268497 3.777795 2.535789 8 Si 3.959067 5.057792 5.343441 4.633767 3.388982 9 C 3.963057 4.731797 4.924040 4.388920 3.539100 10 C 5.153501 6.396965 6.935436 6.390667 5.148662 11 C 5.257150 6.182778 6.108723 5.056348 3.831290 12 Si 3.787954 4.908856 5.290514 4.694501 3.500157 13 C 5.354261 6.597610 7.067326 6.436663 5.151406 14 C 3.768392 4.735409 5.352145 5.160511 4.303827 15 C 4.660043 5.443593 5.365564 4.453037 3.416291 16 C 3.731382 2.467161 1.494294 2.461383 3.727200 17 H 1.068954 2.100341 3.318015 3.789250 3.369902 18 H 2.129548 1.068964 2.061227 3.276285 3.791496 19 H 3.788983 3.275073 2.061768 1.069313 2.128722 20 H 3.369874 3.790685 3.318050 2.096942 1.067728 21 H 2.555343 3.914018 4.708164 4.494606 3.399411 22 H 5.042537 5.773350 5.908035 5.328549 4.515986 23 H 3.824947 4.328024 4.251924 3.623046 2.984020 24 H 3.636263 4.396616 4.827710 4.591219 3.878526 25 H 6.008535 7.180479 7.639164 7.042386 5.841705 26 H 4.942651 6.201353 6.922522 6.583662 5.429152 27 H 5.658339 6.959197 7.506162 6.911681 5.601198 28 H 6.119616 7.017830 6.923475 5.877138 4.732225 29 H 5.715642 6.714479 6.681667 5.616149 4.336295 30 H 5.158040 5.887018 5.587583 4.409134 3.319755 31 H 6.126524 7.311277 7.748324 7.115129 5.886452 32 H 5.845518 7.076428 7.429603 6.655369 5.316397 33 H 5.422033 6.738290 7.386970 6.907147 5.637794 34 H 4.818990 5.703697 6.236758 5.995107 5.169583 35 H 3.811347 4.869193 5.716443 5.701982 4.854416 36 H 3.291156 4.013074 4.573059 4.519385 3.907176 37 H 4.334975 4.877723 4.639005 3.746769 2.965342 38 H 5.112756 5.884024 5.672429 4.582383 3.490023 39 H 5.578747 6.351031 6.292942 5.426971 4.468516 40 H 4.218509 3.011954 2.111809 2.897476 4.135519 41 H 4.420323 3.265030 2.108421 2.627545 3.959937 42 H 3.921768 2.569278 2.106476 3.309216 4.453860 6 7 8 9 10 6 C 0.000000 7 C 1.487106 0.000000 8 Si 2.875909 1.943847 0.000000 9 C 3.253050 3.098946 1.884996 0.000000 10 C 4.338745 3.081480 1.878644 3.064781 0.000000 11 C 3.927298 3.181640 1.883314 3.070850 3.092952 12 Si 2.838847 1.945734 3.332003 4.886405 4.092327 13 C 4.424525 3.117838 3.731793 5.564847 3.668530 14 C 3.461011 3.070799 4.868210 6.158540 5.464901 15 C 3.521192 3.173411 4.155508 5.566397 5.324213 16 C 4.275297 5.762256 6.758628 6.139664 8.368749 17 H 2.151229 2.739818 4.212719 4.309260 5.037884 18 H 3.385448 4.648646 5.955198 5.523207 7.150899 19 H 3.385981 4.660912 5.312116 4.998842 7.143493 20 H 2.155538 2.765704 3.202250 3.587659 5.031553 21 H 2.093678 1.092650 2.439963 3.426813 2.956300 22 H 4.325517 4.046799 2.474333 1.088227 3.229256 23 H 3.102458 3.383488 2.515147 1.087094 4.029140 24 H 3.308231 3.260524 2.500945 1.088092 3.299950 25 H 5.177463 4.032279 2.466698 3.227436 1.088515 26 H 4.411109 3.245364 2.493384 3.291735 1.088195 27 H 4.780991 3.360325 2.513356 4.031782 1.085161 28 H 4.850082 4.108063 2.465070 3.264203 3.267424 29 H 4.358110 3.420332 2.512360 4.035232 3.338634 30 H 3.800563 3.449017 2.515869 3.286047 4.053133 31 H 5.241638 4.057730 4.783843 6.620486 4.714606 32 H 4.754478 3.402034 3.436557 5.321359 3.303315 33 H 4.687298 3.300811 3.882304 5.624509 3.373642 34 H 4.470395 4.031444 5.716312 7.128762 6.216086 35 H 3.764342 3.256837 5.015957 6.232927 5.318698 36 H 3.205171 3.308652 5.216531 6.254851 6.075879 37 H 3.329533 3.455994 4.623833 5.751879 6.004575 38 H 3.813293 3.400074 3.854654 5.243634 5.107681 39 H 4.530839 4.096938 5.075450 6.592844 6.037381 40 H 4.723243 6.179751 6.910750 6.009053 8.519337 41 H 4.745597 6.209747 7.217576 6.736639 8.917620 42 H 4.745052 6.205463 7.375691 6.801006 8.866675 11 12 13 14 15 11 C 0.000000 12 Si 3.784125 0.000000 13 C 4.009079 1.878066 0.000000 14 C 5.611537 1.883117 3.075468 0.000000 15 C 3.791742 1.882200 3.085422 3.063881 0.000000 16 C 7.436624 6.725019 8.531326 6.652528 6.644509 17 H 5.735322 3.955679 5.301719 3.679578 5.176443 18 H 7.193004 5.755478 7.399849 5.325491 6.395537 19 H 5.419035 5.432398 7.147498 5.985751 4.855993 20 H 3.112309 3.451586 4.932271 4.616344 2.969005 21 H 3.999833 2.429977 3.261828 3.069725 4.024851 22 H 3.294601 5.731400 6.172496 7.115049 6.351847 23 H 3.271357 5.104657 6.056084 6.332956 5.479579 24 H 4.027654 5.178344 5.896902 6.180473 6.109783 25 H 3.309852 5.080744 4.566771 6.533025 6.140941 26 H 4.043688 4.416083 4.093161 5.472073 5.886951 27 H 3.316623 3.829788 2.939987 5.214763 5.087862 28 H 1.088533 4.811552 4.803662 6.642891 4.837137 29 H 1.086513 3.443521 3.344805 5.326524 3.337488 30 H 1.087778 4.029021 4.632124 5.775895 3.614228 31 H 4.860531 2.460258 1.088502 3.240830 3.287476 32 H 3.346139 2.511103 1.086215 4.039340 3.307066 33 H 4.547044 2.499564 1.087300 3.308456 4.041193 34 H 6.245450 2.479244 3.268032 1.088229 3.274648 35 H 6.047715 2.501363 3.301084 1.088140 4.023490 36 H 5.971584 2.506841 4.034443 1.087727 3.272805 37 H 4.362678 2.506031 4.037591 3.225341 1.086781 38 H 3.038157 2.519520 3.373371 4.032095 1.086329 39 H 4.600995 2.457002 3.214523 3.291375 1.088756 40 H 7.594178 7.357064 9.097097 7.453800 7.308352 41 H 7.655862 6.941376 8.785545 6.889792 6.574107 42 H 8.213498 7.110620 8.919442 6.762765 7.189343 16 17 18 19 20 16 C 0.000000 17 H 4.567241 0.000000 18 H 2.607266 2.444961 0.000000 19 H 2.593959 4.856732 4.118695 0.000000 20 H 4.558158 4.278746 4.857899 2.442027 0.000000 21 H 6.173351 2.323193 4.606767 5.466650 3.797644 22 H 7.044618 5.345395 6.532385 5.826913 4.422113 23 H 5.360384 4.408640 5.168282 4.099093 3.028135 24 H 6.004944 3.786752 5.029534 5.329674 4.195499 25 H 9.023635 5.939852 7.935518 7.715949 5.635971 26 H 8.332199 4.623788 6.825549 7.434536 5.517885 27 H 8.977965 5.506068 7.729844 7.656814 5.403441 28 H 8.196839 6.564081 8.004762 6.170862 4.015211 29 H 8.044858 6.132503 7.728242 5.982920 3.575384 30 H 6.816726 5.815370 6.934190 4.602162 2.428782 31 H 9.172517 6.072647 8.088700 7.775898 5.634967 32 H 8.897217 5.891363 7.949029 7.280080 4.915539 33 H 8.864753 5.162484 7.443422 7.715244 5.564932 34 H 7.469844 4.741381 6.264877 6.731219 5.365449 35 H 7.018976 3.415783 5.316101 6.623071 5.281489 36 H 5.770237 3.347591 4.553718 5.328947 4.378496 37 H 5.805072 4.992077 5.813517 4.068734 2.648762 38 H 6.937690 5.705166 6.900820 4.851831 2.747900 39 H 7.515392 6.013158 7.251593 5.775448 4.024288 40 H 1.079757 5.031967 3.106761 2.903964 4.903624 41 H 1.078671 5.324827 3.518942 2.390670 4.627236 42 H 1.078054 4.571976 2.280837 3.588555 5.372336 21 22 23 24 25 21 H 0.000000 22 H 4.336731 0.000000 23 H 3.914947 1.750345 0.000000 24 H 3.271362 1.751509 1.759375 0.000000 25 H 3.981530 3.014141 4.225715 3.552254 0.000000 26 H 2.759824 3.542696 4.311048 3.157996 1.750496 27 H 3.240387 4.231075 4.915524 4.317599 1.750166 28 H 4.812090 3.116612 3.543907 4.273242 3.114422 29 H 4.212054 4.295770 4.287396 4.907748 3.655546 30 H 4.421078 3.601740 3.115651 4.287058 4.297759 31 H 4.207899 7.232234 7.058578 6.964960 5.570356 32 H 3.704532 5.773117 5.840400 5.808663 4.022669 33 H 3.083373 6.203985 6.261280 5.789517 4.307716 34 H 4.073079 8.051453 7.299814 7.210797 7.268253 35 H 2.874290 7.172173 6.541464 6.090381 6.407024 36 H 3.406803 7.279662 6.266631 6.234685 7.128080 37 H 4.333804 6.615571 5.484225 6.242957 6.829849 38 H 4.368284 5.898031 5.125852 5.951486 5.775509 39 H 4.829275 7.343832 6.549182 7.131802 6.854559 40 H 6.583279 6.809664 5.165500 5.851969 9.068378 41 H 6.746658 7.626022 5.891081 6.743723 9.576904 42 H 6.464571 7.742072 6.123800 6.527960 9.579677 26 27 28 29 30 26 H 0.000000 27 H 1.756457 0.000000 28 H 4.272764 3.560620 0.000000 29 H 4.334759 3.199477 1.748915 0.000000 30 H 4.916926 4.339280 1.746313 1.757168 0.000000 31 H 5.126849 3.903616 5.648966 4.060147 5.402294 32 H 3.977144 2.502283 4.003440 2.552309 4.084246 33 H 3.558728 2.596850 5.245438 4.024919 5.288615 34 H 6.285727 5.812511 7.272892 5.798740 6.407688 35 H 5.124247 5.083721 7.016011 5.822894 6.345014 36 H 6.054528 5.978856 7.033198 5.818961 5.960655 37 H 6.487553 5.910199 5.418667 4.115325 3.961047 38 H 5.831279 4.911635 4.015940 2.549638 2.770991 39 H 6.609744 5.634325 5.588505 3.951979 4.486770 40 H 8.476716 9.228790 8.241198 8.316635 6.961934 41 H 8.983890 9.459829 8.439701 8.196606 6.927536 42 H 8.718508 9.454477 9.009937 8.780450 7.671054 31 32 33 34 35 31 H 0.000000 32 H 1.749523 0.000000 33 H 1.750548 1.757946 0.000000 34 H 3.058720 4.265618 3.588722 0.000000 35 H 3.552748 4.319457 3.166478 1.750981 0.000000 36 H 4.242013 4.914778 4.318963 1.750458 1.759716 37 H 4.250027 4.338684 4.907640 3.497928 4.243874 38 H 3.686311 3.235833 4.368238 4.298710 4.909786 39 H 3.044164 3.491289 4.227772 3.132343 4.286004 40 H 9.816641 9.375023 9.399592 8.327569 7.772822 41 H 9.344701 9.130721 9.232479 7.602006 7.395638 42 H 9.525133 9.390992 9.172907 7.558859 7.026310 36 37 38 39 40 36 H 0.000000 37 H 3.061281 0.000000 38 H 4.269826 1.763003 0.000000 39 H 3.610464 1.746451 1.746853 0.000000 40 H 6.640271 6.530687 7.478694 8.241784 0.000000 41 H 5.969849 5.636502 6.847812 7.372165 1.772449 42 H 5.819565 6.347709 7.608499 8.005305 1.769068 41 42 41 H 0.000000 42 H 1.758125 0.000000 Interatomic angles: C1-C2-N3=121.4207 C2-N3-C4=119.5466 N3-C4-C5=121.543 C2-C1-C6=120.7013 C1-C6-C7=121.3982 C6-C7-Si8=113.2354 C7-Si8-C9=108.0588 C7-Si8-C10=107.4296 C9-Si8-C10=109.0389 C7-Si8-C11=112.462 C9-Si8-C11=109.1578 C10-Si8-C11=110.6043 C6-C7-Si12=110.8707 Si8-C7-Si12=117.8846 C7-Si12-C13=109.2365 C7-Si12-C14=106.6347 C13-Si12-C14=109.7076 C7-Si12-C15=111.9845 C13-Si12-C15=110.2763 C14-Si12-C15=108.9203 C2-N3-C16=120.5193 C4-N3-C16=119.897 C2-C1-H17=119.0219 C6-C1-H17=120.2759 C1-C2-H18=121.8401 N3-C2-H18=116.7392 N3-C4-H19=116.5825 C5-C4-H19=121.8745 C4-C5-H20=118.9335 C6-C7-H21=107.5165 Si8-C7-H21=103.3522 Si12-C7-H21=102.5651 Si8-C9-H22=109.7283 Si8-C9-H23=112.8427 H22-C9-H23=107.1505 Si8-C9-H24=111.7126 H22-C9-H24=107.1825 H23-C9-H24=107.9653 Si8-C10-H25=109.5774 Si8-C10-H26=111.5753 H25-C10-H26=107.0648 Si8-C10-H27=113.2593 H25-C10-H27=107.2521 H26-C10-H27=107.8364 Si8-C11-H28=109.1469 Si8-C11-H29=112.7798 H28-C11-H29=107.0433 Si8-C11-H30=112.9779 H28-C11-H30=106.7234 H29-C11-H30=107.8324 Si12-C13-H31=109.1453 Si12-C13-H32=113.0682 H31-C13-H32=107.1207 Si12-C13-H33=112.1295 H31-C13-H33=107.1342 H32-C13-H33=107.9583 Si12-C14-H34=110.2158 Si12-C14-H35=111.8708 H34-C14-H35=107.1321 Si12-C14-H36=112.3073 H34-C14-H36=107.1152 H35-C14-H36=107.9466 Si12-C15-H37=112.3611 Si12-C15-H38=113.4169 H37-C15-H38=108.4426 Si12-C15-H39=108.6226 H37-C15-H39=106.7904 H38-C15-H39=106.858 N3-C16-H40=109.1946 N3-C16-H41=108.9898 H40-C16-H41=110.4054 N3-C16-H42=108.872 H40-C16-H42=110.1383 H41-C16-H42=109.2109 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.739083 0.173453 -1.401770 2 6 0 3.082286 0.157504 -1.175126 3 7 0 3.583229 -0.027543 0.060258 4 6 0 2.742341 -0.204861 1.098910 5 6 0 1.392097 -0.196456 0.931068 6 6 0 0.831534 -0.000382 -0.344518 7 6 0 -0.637571 0.009750 -0.574970 8 14 0 -1.506969 -1.649004 -0.054179 9 6 0 -0.280590 -3.057244 -0.311203 10 6 0 -2.975263 -1.898383 -1.199267 11 6 0 -2.064243 -1.635352 1.744746 12 14 0 -1.423864 1.680690 0.037882 13 6 0 -3.280652 1.629116 -0.239266 14 6 0 -0.663498 3.049774 -1.007863 15 6 0 -1.044001 2.015013 1.850783 16 6 0 5.060209 -0.086923 0.279165 17 1 0 1.383040 0.326112 -2.398058 18 1 0 3.789236 0.290035 -1.965912 19 1 0 3.191189 -0.351582 2.058305 20 1 0 0.764732 -0.338478 1.783292 21 1 0 -0.800831 0.052078 -1.654525 22 1 0 -0.775226 -4.011140 -0.138991 23 1 0 0.566696 -3.008248 0.368120 24 1 0 0.105353 -3.074308 -1.328406 25 1 0 -3.426479 -2.870222 -1.007440 26 1 0 -2.673782 -1.887059 -2.244805 27 1 0 -3.751838 -1.151672 -1.069159 28 1 0 -2.564371 -2.575410 1.970727 29 1 0 -2.771054 -0.838783 1.960166 30 1 0 -1.236741 -1.544825 2.444965 31 1 0 -3.706253 2.598801 0.012549 32 1 0 -3.782710 0.889553 0.377861 33 1 0 -3.534418 1.427686 -1.277173 34 1 0 -1.100811 4.010892 -0.744705 35 1 0 -0.843228 2.895870 -2.069964 36 1 0 0.410552 3.135157 -0.858609 37 1 0 0.014171 2.190093 2.026036 38 1 0 -1.375687 1.221800 2.514791 39 1 0 -1.567088 2.920323 2.154401 40 1 0 5.374167 -1.119729 0.304005 41 1 0 5.296684 0.400581 1.211876 42 1 0 5.553350 0.431625 -0.527136 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5593911 0.3060124 0.2454150 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1428.1406555273 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.68111992 A.U. after 12 cycles Convg = 0.4821D-08 -V/T = 2.0050 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000099386 -0.001035095 -0.000008585 2 6 0.000105163 -0.000014884 0.000139492 3 7 -0.000080847 0.000602493 -0.000143240 4 6 -0.000003663 -0.000310248 0.000062812 5 6 -0.000031119 -0.001160131 -0.000001272 6 6 -0.000613297 0.001998106 0.000329948 7 6 0.000583769 -0.000188982 -0.000583437 8 14 0.000210091 -0.000355253 0.000195971 9 6 0.000051526 0.000152460 0.000040371 10 6 -0.000085231 0.000000245 0.000044885 11 6 -0.000070403 0.000001813 -0.000064946 12 14 -0.000008471 0.000418522 -0.000467674 13 6 -0.000036941 -0.000180773 -0.000070528 14 6 0.000068072 0.000053473 0.000055874 15 6 -0.000019694 0.000170692 -0.000110567 16 6 0.000096816 -0.000316676 0.000054394 17 1 0.000038644 0.000078675 0.000036448 18 1 -0.000000333 0.000000597 -0.000011004 19 1 -0.000002069 0.000083492 0.000008029 20 1 0.000040694 -0.000043742 -0.000032066 21 1 -0.000077387 -0.000243646 0.000130674 22 1 -0.000026063 0.000002957 -0.000008653 23 1 -0.000080013 0.000150140 -0.000151493 24 1 -0.000077720 -0.000017390 -0.000001787 25 1 0.000032527 -0.000035359 -0.000023800 26 1 0.000008486 0.000012320 -0.000012067 27 1 0.000004691 -0.000029194 0.000025603 28 1 -0.000003519 0.000033765 -0.000031365 29 1 0.000020321 0.000056445 0.000045313 30 1 0.000016275 -0.000074606 0.000031510 31 1 -0.000032209 0.000013467 -0.000061922 32 1 -0.000021208 -0.000029510 0.000000016 33 1 0.000003687 0.000017926 0.000001764 34 1 -0.000015365 -0.000011284 0.000025787 35 1 0.000030982 0.000022899 -0.000007538 36 1 -0.000018104 0.000100177 0.000161476 37 1 0.000122750 0.000035903 0.000210605 38 1 -0.000143547 0.000082267 0.000126522 39 1 -0.000027374 -0.000144624 0.000057784 40 1 -0.000038779 -0.000060398 0.000043647 41 1 0.000047874 0.000054559 -0.000046845 42 1 -0.000068398 0.000108403 0.000009864 ------------------------------------------------------------------- Cartesian Forces: Max 0.001998106 RMS 0.000272899 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000084( 1) 3 N 2 -0.000057( 2) 1 -0.000093( 42) 4 C 3 -0.000019( 3) 2 0.000104( 43) 1 -0.005963( 82) 0 5 C 4 0.000035( 4) 3 -0.000013( 44) 2 -0.002634( 83) 0 6 C 1 -0.000123( 5) 2 -0.000268( 45) 3 -0.005702( 84) 0 7 C 6 0.000447( 6) 1 0.000808( 46) 2 -0.002783( 85) 0 8 Si 7 -0.000115( 7) 6 0.000939( 47) 1 -0.000362( 86) 0 9 C 8 0.000162( 8) 7 0.000700( 48) 6 -0.001026( 87) 0 10 C 8 -0.000024( 9) 7 -0.000265( 49) 6 -0.000027( 88) 0 11 C 8 -0.000037( 10) 7 0.000099( 50) 6 0.000086( 89) 0 12 Si 7 -0.000491( 11) 6 -0.001094( 51) 1 -0.000291( 90) 0 13 C 12 0.000122( 12) 7 0.000424( 52) 6 -0.000428( 91) 0 14 C 12 -0.000081( 13) 7 -0.000942( 53) 6 -0.000659( 92) 0 15 C 12 -0.000004( 14) 7 -0.001164( 54) 6 0.000387( 93) 0 16 C 3 0.000054( 15) 2 0.000165( 55) 1 0.000550( 94) 0 17 H 1 -0.000052( 16) 2 -0.000026( 56) 3 0.000139( 95) 0 18 H 2 -0.000006( 17) 1 -0.000019( 57) 6 -0.000001( 96) 0 19 H 4 0.000003( 18) 3 -0.000016( 58) 2 -0.000151( 97) 0 20 H 5 0.000051( 19) 4 0.000022( 59) 3 0.000077( 98) 0 21 H 7 0.000005( 20) 6 -0.000290( 60) 1 -0.000493( 99) 0 22 H 9 -0.000003( 21) 8 0.000003( 61) 7 0.000053( 100) 0 23 H 9 -0.000189( 22) 8 0.000232( 62) 7 0.000110( 101) 0 24 H 9 0.000072( 23) 8 -0.000069( 63) 7 0.000011( 102) 0 25 H 10 -0.000009( 24) 8 0.000004( 64) 7 0.000102( 103) 0 26 H 10 -0.000008( 25) 8 0.000027( 65) 7 0.000022( 104) 0 27 H 10 0.000004( 26) 8 -0.000071( 66) 7 0.000033( 105) 0 28 H 11 0.000039( 27) 8 -0.000038( 67) 7 -0.000033( 106) 0 29 H 11 -0.000067( 28) 8 0.000069( 68) 7 0.000000( 107) 0 30 H 11 0.000048( 29) 8 0.000011( 69) 7 0.000127( 108) 0 31 H 13 0.000005( 30) 12 0.000131( 70) 7 0.000061( 109) 0 32 H 13 -0.000033( 31) 12 0.000025( 71) 7 0.000019( 110) 0 33 H 13 0.000002( 32) 12 -0.000004( 72) 7 0.000035( 111) 0 34 H 14 -0.000002( 33) 12 0.000058( 73) 7 0.000030( 112) 0 35 H 14 -0.000019( 34) 12 -0.000071( 74) 7 -0.000004( 113) 0 36 H 14 0.000153( 35) 12 -0.000133( 75) 7 0.000179( 114) 0 37 H 15 0.000198( 36) 12 0.000214( 76) 7 -0.000197( 115) 0 38 H 15 -0.000082( 37) 12 -0.000167( 77) 7 0.000327( 116) 0 39 H 15 0.000095( 38) 12 0.000028( 78) 7 -0.000246( 117) 0 40 H 16 -0.000049( 39) 3 0.000126( 79) 2 0.000057( 118) 0 41 H 16 -0.000013( 40) 3 -0.000090( 80) 2 0.000141( 119) 0 42 H 16 0.000025( 41) 3 0.000013( 81) 2 -0.000243( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.005963421 RMS 0.000878329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 4 out of a maximum of 130 on scan point 13 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 2 3 4 Trust test= 4.83D-01 RLast= 2.06D-01 DXMaxT set to 4.00D-01 Eigenvalues --- 0.00156 0.00322 0.00548 0.00676 0.00777 Eigenvalues --- 0.00913 0.01462 0.02229 0.03599 0.04104 Eigenvalues --- 0.05247 0.06754 0.07673 0.07748 0.07857 Eigenvalues --- 0.08016 0.08091 0.08208 0.08276 0.08500 Eigenvalues --- 0.08987 0.09031 0.09185 0.09376 0.09706 Eigenvalues --- 0.10345 0.10728 0.13031 0.13208 0.16074 Eigenvalues --- 0.16929 0.17755 0.17845 0.18323 0.18690 Eigenvalues --- 0.18773 0.19396 0.19638 0.19921 0.20098 Eigenvalues --- 0.20561 0.21124 0.21481 0.21807 0.22356 Eigenvalues --- 0.23112 0.24349 0.26322 0.28159 0.28474 Eigenvalues --- 0.29908 0.30128 0.30265 0.30688 0.31180 Eigenvalues --- 0.31465 0.31685 0.31748 0.32324 0.32568 Eigenvalues --- 0.32788 0.33121 0.33271 0.33675 0.33826 Eigenvalues --- 0.33989 0.34069 0.34215 0.34829 0.35100 Eigenvalues --- 0.35137 0.36056 0.36161 0.36404 0.37620 Eigenvalues --- 0.38104 0.38335 0.38368 0.38406 0.38418 Eigenvalues --- 0.38456 0.38504 0.38528 0.38585 0.38615 Eigenvalues --- 0.38675 0.38759 0.38989 0.39200 0.39289 Eigenvalues --- 0.39478 0.39562 0.39890 0.40291 0.40638 Eigenvalues --- 0.40816 0.41167 0.41248 0.41315 0.41613 Eigenvalues --- 0.42728 0.43794 0.44904 0.46709 0.47273 Eigenvalues --- 0.49209 0.50014 0.51844 0.54379 0.56257 Eigenvalues --- 0.58861 0.61754 0.67817 0.76335 0.83729 Eigenvalues --- 0.98550 2.12286 3.47299 24.156251000.00000 RFO step: Lambda=-3.88252803D-05. Quartic linear search produced a step of -0.33849. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57434 0.00008 0.00004 0.00021 0.00025 2.57459 r2 2.54332 -0.00006 0.00009 -0.00033 -0.00025 2.54308 r3 2.54751 -0.00002 -0.00035 0.00012 -0.00023 2.54728 r4 2.57128 0.00004 0.00027 -0.00011 0.00016 2.57144 r5 2.65346 -0.00012 0.00002 -0.00017 -0.00015 2.65331 r6 2.81022 0.00045 0.00148 0.00083 0.00231 2.81253 r7 3.67334 -0.00012 -0.00258 -0.00025 -0.00283 3.67051 r8 3.56213 0.00016 0.00039 0.00002 0.00041 3.56254 r9 3.55012 -0.00002 0.00025 -0.00005 0.00020 3.55032 r10 3.55895 -0.00004 -0.00014 -0.00019 -0.00034 3.55861 r11 3.67690 -0.00049 -0.00152 0.00054 -0.00099 3.67592 r12 3.54903 0.00012 -0.00008 0.00005 -0.00003 3.54900 r13 3.55857 -0.00008 -0.00009 0.00017 0.00008 3.55866 r14 3.55684 0.00000 -0.00004 0.00059 0.00055 3.55739 r15 2.82381 0.00005 0.00019 0.00001 0.00020 2.82401 r16 2.02003 -0.00005 -0.00001 0.00006 0.00005 2.02008 r17 2.02005 -0.00001 0.00009 -0.00007 0.00002 2.02007 r18 2.02071 0.00000 -0.00010 0.00007 -0.00003 2.02067 r19 2.01771 0.00005 -0.00018 0.00007 -0.00011 2.01761 r20 2.06481 0.00001 0.00006 -0.00007 -0.00001 2.06480 r21 2.05645 0.00000 -0.00013 0.00004 -0.00009 2.05636 r22 2.05431 -0.00019 -0.00005 -0.00022 -0.00026 2.05405 r23 2.05620 0.00007 0.00024 0.00001 0.00025 2.05644 r24 2.05700 -0.00001 0.00001 -0.00003 -0.00002 2.05698 r25 2.05639 -0.00001 -0.00004 -0.00004 -0.00008 2.05631 r26 2.05066 0.00000 -0.00007 0.00006 -0.00001 2.05065 r27 2.05703 0.00004 0.00004 0.00001 0.00006 2.05709 r28 2.05321 -0.00007 0.00021 -0.00018 0.00003 2.05324 r29 2.05560 0.00005 -0.00004 0.00013 0.00009 2.05569 r30 2.05697 0.00000 -0.00004 0.00001 -0.00003 2.05694 r31 2.05265 -0.00003 0.00018 -0.00015 0.00002 2.05267 r32 2.05470 0.00000 -0.00008 0.00003 -0.00005 2.05465 r33 2.05646 0.00000 -0.00007 -0.00004 -0.00011 2.05635 r34 2.05629 -0.00002 0.00001 0.00000 0.00002 2.05630 r35 2.05551 0.00015 0.00014 0.00026 0.00040 2.05591 r36 2.05372 0.00020 0.00005 0.00041 0.00046 2.05418 r37 2.05286 -0.00008 0.00050 -0.00047 0.00003 2.05289 r38 2.05745 0.00009 -0.00015 0.00018 0.00004 2.05749 r39 2.04045 -0.00005 0.00004 -0.00011 -0.00007 2.04037 r40 2.03839 -0.00001 -0.00021 0.00009 -0.00011 2.03828 r41 2.03723 0.00002 0.00009 0.00000 0.00010 2.03732 a1 2.11919 -0.00009 -0.00004 0.00002 -0.00002 2.11917 a2 2.08648 0.00010 0.00000 0.00003 0.00003 2.08651 a3 2.12133 -0.00001 0.00001 -0.00011 -0.00010 2.12123 a4 2.10663 -0.00027 0.00000 0.00012 0.00012 2.10675 a5 2.11880 0.00081 -0.00041 0.00078 0.00037 2.11917 a6 1.97633 0.00094 0.00033 0.00030 0.00062 1.97695 a7 1.88598 0.00070 -0.00296 0.00365 0.00068 1.88667 a8 1.87500 -0.00027 0.00080 -0.00177 -0.00097 1.87404 a9 1.96283 0.00010 0.00027 -0.00073 -0.00046 1.96237 a10 1.93506 -0.00109 -0.00135 -0.00092 -0.00227 1.93279 a11 1.90654 0.00042 0.00308 0.00228 0.00537 1.91191 a12 1.86113 -0.00094 -0.00181 -0.00276 -0.00457 1.85655 a13 1.95450 -0.00116 -0.00193 -0.00125 -0.00318 1.95132 a14 2.10346 0.00017 -0.00142 0.00118 -0.00024 2.10322 a15 2.07732 -0.00003 0.00003 -0.00009 -0.00006 2.07726 a16 2.12651 -0.00002 0.00015 -0.00021 -0.00006 2.12645 a17 2.03475 -0.00002 0.00024 -0.00012 0.00012 2.03487 a18 2.07578 0.00002 -0.00020 -0.00002 -0.00021 2.07557 a19 1.87652 -0.00029 -0.00050 -0.00109 -0.00159 1.87493 a20 1.91512 0.00000 0.00192 -0.00135 0.00057 1.91569 a21 1.96948 0.00023 -0.00015 0.00091 0.00076 1.97024 a22 1.94975 -0.00007 -0.00183 0.00037 -0.00146 1.94829 a23 1.91249 0.00000 -0.00038 0.00032 -0.00006 1.91243 a24 1.94736 0.00003 0.00075 0.00006 0.00081 1.94817 a25 1.97675 -0.00007 -0.00024 -0.00049 -0.00073 1.97602 a26 1.90497 -0.00004 0.00012 0.00017 0.00029 1.90526 a27 1.96838 0.00007 -0.00155 0.00048 -0.00107 1.96731 a28 1.97184 0.00001 0.00153 -0.00073 0.00081 1.97264 a29 1.90494 0.00013 0.00024 -0.00005 0.00019 1.90514 a30 1.97341 0.00002 -0.00092 0.00056 -0.00036 1.97305 a31 1.95703 0.00000 0.00052 -0.00036 0.00016 1.95719 a32 1.92363 0.00006 0.00108 0.00126 0.00234 1.92597 a33 1.95251 -0.00007 -0.00043 -0.00061 -0.00104 1.95148 a34 1.96013 -0.00013 -0.00073 -0.00056 -0.00129 1.95884 a35 1.96107 0.00021 0.00024 0.00132 0.00156 1.96263 a36 1.97950 -0.00017 -0.00092 -0.00273 -0.00366 1.97584 a37 1.89582 0.00003 0.00081 0.00166 0.00247 1.89829 a38 1.90581 0.00013 0.00033 -0.00038 -0.00005 1.90575 a39 1.90223 -0.00009 -0.00040 0.00017 -0.00023 1.90201 a40 1.90017 0.00001 0.00005 0.00016 0.00020 1.90038 d1 0.00302 -0.00596 -0.00103 -0.00134 -0.00237 0.00065 d2 -0.00456 -0.00263 0.00138 0.00132 0.00270 -0.00185 d3 0.00307 -0.00570 -0.00219 -0.00214 -0.00432 -0.00125 d4 3.14522 -0.00278 -0.00549 -0.00340 -0.00890 3.13632 d6 5.74244 -0.00103 -0.01239 0.00021 -0.01219 5.73025 d7 3.69141 -0.00003 -0.01018 -0.00037 -0.01056 3.68085 d8 1.56328 0.00009 -0.00932 0.00049 -0.00883 1.55445 d10 3.16332 -0.00043 0.00833 -0.00448 0.00385 3.16718 d11 1.09527 -0.00066 0.00615 -0.00389 0.00226 1.09753 d12 5.30064 0.00039 0.00707 0.00018 0.00725 5.30789 d13 3.10585 0.00055 -0.00172 0.00585 0.00414 3.10999 d14 3.13870 0.00014 -0.00061 -0.00043 -0.00104 3.13766 d15 3.14390 0.00000 -0.00142 -0.00060 -0.00201 3.14188 d16 3.13741 -0.00015 0.00182 0.00038 0.00219 3.13961 d17 3.14436 0.00008 0.00127 -0.00088 0.00039 3.14475 d18 6.39446 -0.00049 0.00164 -0.00572 -0.00408 6.39038 d19 3.25634 0.00005 0.01262 -0.00474 0.00788 3.26422 d20 1.17232 0.00011 0.01095 -0.00436 0.00659 1.17890 d21 5.32848 0.00001 0.01253 -0.00544 0.00709 5.33557 d22 3.03804 0.00010 -0.01798 0.01337 -0.00461 3.03342 d23 0.97164 0.00002 -0.01817 0.01282 -0.00536 0.96629 d24 5.12722 0.00003 -0.01866 0.01308 -0.00558 5.12164 d25 3.11660 -0.00003 -0.00594 0.00328 -0.00267 3.11393 d26 1.04251 0.00000 -0.00459 0.00262 -0.00197 1.04054 d27 5.18585 0.00013 -0.00475 0.00335 -0.00140 5.18445 d28 3.23747 0.00006 0.00507 -0.00343 0.00165 3.23911 d29 1.15853 0.00002 0.00548 -0.00384 0.00164 1.16017 d30 5.30646 0.00003 0.00569 -0.00383 0.00186 5.30831 d31 3.09387 0.00003 0.00966 -0.00434 0.00532 3.09919 d32 1.01548 0.00000 0.00907 -0.00480 0.00427 1.01976 d33 5.17683 0.00018 0.01017 -0.00362 0.00655 5.18338 d34 1.15453 -0.00020 -0.00765 0.01189 0.00425 1.15877 d35 -0.99976 0.00033 -0.00649 0.01371 0.00722 -0.99254 d36 3.21262 -0.00025 -0.00739 0.01402 0.00664 3.21926 d37 -1.68647 0.00006 0.02659 -0.01531 0.01128 -1.67519 d38 2.49047 0.00014 0.02707 -0.01514 0.01193 2.50240 d39 0.41286 -0.00024 0.02766 -0.01678 0.01088 0.42374 d5 8.37574 -0.00036 0.00342 -0.00485 -0.00144 8.37430 d9 4.45059 -0.00029 0.00000 0.00000 0.00000 4.45059 Item Value Threshold Converged? Maximum Force 0.005963 0.002500 NO RMS Force 0.000882 0.001667 YES Maximum Displacement 0.012190 0.010000 NO RMS Displacement 0.003582 0.006667 YES Predicted change in Energy=-5.166529D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.362414( 1) 3 3 N 2 1.345737( 2) 1 121.420( 42) 4 4 C 3 1.347962( 3) 2 119.548( 43) 1 0.037( 82) 0 5 5 C 4 1.360746( 4) 3 121.537( 44) 2 -0.106( 83) 0 6 6 C 1 1.404073( 5) 2 120.708( 45) 3 -0.072( 84) 0 7 7 C 6 1.488328( 6) 1 121.420( 46) 2 179.698( 85) 0 8 8 Si 7 1.942352( 7) 6 113.271( 47) 1 479.812( 86) 0 9 9 C 8 1.885213( 8) 7 108.098( 48) 6 328.319( 87) 0 10 10 C 8 1.878748( 9) 7 107.374( 49) 6 210.897( 88) 0 11 11 C 8 1.883136( 10) 7 112.436( 50) 6 89.063( 89) 0 12 12 Si 7 1.945211( 11) 6 110.741( 51) 1 255.000( 90) 0 13 13 C 12 1.878050( 12) 7 109.544( 52) 6 181.466( 91) 0 14 14 C 12 1.883162( 13) 7 106.373( 53) 6 62.884( 92) 0 15 15 C 12 1.882489( 14) 7 111.802( 54) 6 304.120( 93) 0 16 16 C 3 1.494402( 15) 2 120.506( 55) 1 178.189( 94) 0 17 17 H 1 1.068982( 16) 2 119.018( 56) 3 179.775( 95) 0 18 18 H 2 1.068975( 17) 1 121.837( 57) 6 180.017( 96) 0 19 19 H 4 1.069295( 18) 3 116.590( 58) 2 179.886( 97) 0 20 20 H 5 1.067671( 19) 4 118.921( 59) 3 180.181( 98) 0 21 21 H 7 1.092647( 20) 6 107.425( 60) 1 366.142( 99) 0 22 22 H 9 1.088180( 21) 8 109.761( 61) 7 187.026(100) 0 23 23 H 9 1.086954( 22) 8 112.886( 62) 7 67.546(101) 0 24 24 H 9 1.088223( 23) 8 111.629( 63) 7 305.705(102) 0 25 25 H 10 1.088505( 24) 8 109.574( 64) 7 173.802(103) 0 26 26 H 10 1.088155( 25) 8 111.622( 65) 7 55.364(104) 0 27 27 H 10 1.085156( 26) 8 113.217( 66) 7 293.448(105) 0 28 28 H 11 1.088563( 27) 8 109.163( 67) 7 178.415(106) 0 29 29 H 11 1.086528( 28) 8 112.719( 68) 7 59.618(107) 0 30 30 H 11 1.087824( 29) 8 113.024( 69) 7 297.047(108) 0 31 31 H 13 1.088485( 30) 12 109.156( 70) 7 185.587(109) 0 32 32 H 13 1.086227( 31) 12 113.047( 71) 7 66.473(110) 0 33 33 H 13 1.087272( 32) 12 112.139( 72) 7 304.144(111) 0 34 34 H 14 1.088174( 33) 12 110.350( 73) 7 177.571(112) 0 35 35 H 14 1.088149( 34) 12 111.811( 74) 7 58.428(113) 0 36 36 H 14 1.087938( 35) 12 112.233( 75) 7 296.986(114) 0 37 37 H 15 1.087025( 36) 12 112.450( 76) 7 66.393(115) 0 38 38 H 15 1.086343( 37) 12 113.207( 77) 7 -56.868(116) 0 39 39 H 15 1.088777( 38) 12 108.764( 78) 7 184.450(117) 0 40 40 H 16 1.079718( 39) 3 109.192( 79) 2 -95.981(118) 0 41 41 H 16 1.078611( 40) 3 108.977( 80) 2 143.377(119) 0 42 42 H 16 1.078105( 41) 3 108.884( 81) 2 24.279(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.362414 3 7 0 1.148416 0.000000 2.063948 4 6 0 2.327002 0.000767 1.409780 5 6 0 2.386482 -0.000605 0.050335 6 6 0 1.207196 0.001515 -0.717007 7 6 0 1.225698 -0.005161 -2.205205 8 14 0 2.116144 1.543117 -2.968534 9 6 0 1.846294 3.004743 -1.808852 10 6 0 1.290198 1.909890 -4.615648 11 6 0 3.964179 1.266718 -3.202136 12 14 0 1.711990 -1.763495 -2.880209 13 6 0 1.768763 -1.722378 -4.756950 14 6 0 0.360084 -2.943723 -2.309498 15 6 0 3.362630 -2.346294 -2.187751 16 6 0 1.124914 0.040689 3.557611 17 1 0 -0.934778 -0.003676 -0.518554 18 1 0 -0.908151 -0.001403 1.926300 19 1 0 3.209520 0.002627 2.013559 20 1 0 3.342674 -0.002872 -0.424652 21 1 0 0.192895 0.100756 -2.545756 22 1 0 2.226618 3.914562 -2.268979 23 1 0 2.357506 2.888854 -0.856643 24 1 0 0.789446 3.165314 -1.605097 25 1 0 1.687725 2.837073 -5.024485 26 1 0 0.216111 2.044266 -4.504474 27 1 0 1.453317 1.135269 -5.357886 28 1 0 4.403340 2.152852 -3.656970 29 1 0 4.183517 0.429720 -3.859304 30 1 0 4.491425 1.101257 -2.265122 31 1 0 1.943278 -2.729504 -5.131170 32 1 0 2.565868 -1.094510 -5.144627 33 1 0 0.831595 -1.378495 -5.187789 34 1 0 0.546864 -3.945735 -2.690558 35 1 0 -0.620397 -2.640658 -2.671269 36 1 0 0.308754 -3.017470 -1.225277 37 1 0 3.323222 -2.525803 -1.116375 38 1 0 4.178638 -1.658302 -2.390086 39 1 0 3.623860 -3.293937 -2.655905 40 1 0 1.242270 1.062304 3.886736 41 1 0 1.927779 -0.571064 3.937832 42 1 0 0.182900 -0.354115 3.902643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362414 0.000000 3 N 2.361936 1.345737 0.000000 4 C 2.720738 2.327484 1.347962 0.000000 5 C 2.387013 2.723389 2.363778 1.360746 0.000000 6 C 1.404073 2.404437 2.781576 2.403578 1.406959 7 C 2.522953 3.772303 4.269856 3.779024 2.536711 8 Si 3.958721 5.061263 5.351970 4.646820 3.401431 9 C 3.963487 4.742806 4.951171 4.428831 3.574982 10 C 5.159118 6.406990 6.948726 6.405114 5.159770 11 C 5.250997 6.176926 6.104485 5.054973 3.830640 12 Si 3.786348 4.903129 5.279415 4.679194 3.485801 13 C 5.359447 6.598615 7.062299 6.427240 5.143546 14 C 3.758849 4.719969 5.330479 5.135349 4.282177 15 C 4.647432 5.423656 5.337114 4.418534 3.385875 16 C 3.731445 2.466977 1.494402 2.461663 3.727498 17 H 1.068982 2.100444 3.317986 3.789155 3.369631 18 H 2.129641 1.068975 2.061169 3.276127 3.791286 19 H 3.788858 3.274907 2.061722 1.069295 2.128767 20 H 3.369541 3.790393 3.317816 2.096841 1.067671 21 H 2.555041 3.914225 4.708773 4.495628 3.400263 22 H 5.042806 5.785209 5.938062 5.372256 4.553385 23 H 3.825853 4.339070 4.282199 3.671328 3.028601 24 H 3.635763 4.410052 4.859008 4.633348 3.913313 25 H 6.011892 7.189567 7.654131 7.060670 5.856149 26 H 4.951365 6.216599 6.942073 6.603798 5.444106 27 H 5.666384 6.968745 7.514348 6.917494 5.604450 28 H 6.115358 7.015582 6.925186 5.883418 4.738059 29 H 5.707951 6.704686 6.669439 5.603026 4.324326 30 H 5.149411 5.877472 5.579365 4.404623 3.317563 31 H 6.128248 7.307062 7.736389 7.098284 5.872930 32 H 5.852249 7.079775 7.427696 6.649581 5.311915 33 H 5.431846 6.745144 7.388391 6.904094 5.635086 34 H 4.806973 5.682822 6.207739 5.962930 5.144000 35 H 3.807052 4.860922 5.702986 5.685001 4.839248 36 H 3.271354 3.987054 4.541933 4.486268 3.878867 37 H 4.320854 4.854676 4.606942 3.709105 2.935186 38 H 5.091512 5.855958 5.636544 4.540930 3.451875 39 H 5.571015 6.334766 6.265369 5.391354 4.438566 40 H 4.216449 3.007312 2.111837 2.904964 4.142097 41 H 4.421421 3.267296 2.108308 2.622483 3.955814 42 H 3.922941 2.571305 2.106755 3.307186 4.452080 6 7 8 9 10 6 C 0.000000 7 C 1.488328 0.000000 8 Si 2.876126 1.942352 0.000000 9 C 3.258827 3.098670 1.885213 0.000000 10 C 4.341450 3.079256 1.878748 3.063666 0.000000 11 C 3.921424 3.179753 1.883136 3.073664 3.092226 12 Si 2.837168 1.945211 3.332391 4.888961 4.084533 13 C 4.428126 3.123324 3.739327 5.571621 3.666382 14 C 3.453701 3.065176 4.863107 6.151724 5.453530 15 C 3.510155 3.169808 4.158229 5.574624 5.320222 16 C 4.275589 5.763880 6.769814 6.172918 8.385904 17 H 2.151154 2.740885 4.207505 4.295325 5.039686 18 H 3.385524 4.650017 5.957458 5.529488 7.161206 19 H 3.386044 4.661928 5.328210 5.047960 7.160155 20 H 2.155402 2.766217 3.219595 3.633305 5.043388 21 H 2.093557 1.092647 2.440908 3.421972 2.959982 22 H 4.331256 4.046003 2.474941 1.088180 3.225282 23 H 3.111180 3.387467 2.515819 1.086954 4.028354 24 H 3.312528 3.256126 2.500122 1.088223 3.300040 25 H 5.179350 4.029901 2.466739 3.223903 1.088505 26 H 4.415879 3.241305 2.494071 3.293386 1.088155 27 H 4.783695 3.360326 2.512904 4.030510 1.085156 28 H 4.846336 4.106343 2.465154 3.267987 3.266458 29 H 4.349239 3.416703 2.511405 4.037042 3.336803 30 H 3.793712 3.448582 2.516344 3.290616 4.052988 31 H 5.242625 4.061802 4.791886 6.627880 4.713412 32 H 4.759315 3.409243 3.448871 5.333765 3.306595 33 H 4.693975 3.307139 3.887285 5.626687 3.369145 34 H 4.462255 4.027965 5.715541 7.125663 6.208612 35 H 3.760361 3.251327 5.008093 6.220842 5.304571 36 H 3.190580 3.297734 5.206204 6.242726 6.061083 37 H 3.320301 3.455255 4.630728 5.766088 6.004454 38 H 3.792579 3.389234 3.851957 5.246108 5.101785 39 H 4.523228 4.095162 5.076223 6.599288 6.030455 40 H 4.724505 6.184780 6.927450 6.047945 8.544661 41 H 4.744956 6.208870 7.225173 6.768855 8.928811 42 H 4.745189 6.206045 7.385796 6.831543 8.883305 11 12 13 14 15 11 C 0.000000 12 Si 3.789219 0.000000 13 C 4.021441 1.878050 0.000000 14 C 5.613743 1.883162 3.076699 0.000000 15 C 3.800618 1.882489 3.087146 3.063825 0.000000 16 C 7.433623 6.711577 8.523782 6.626813 6.611675 17 H 5.728464 3.959768 5.312915 3.678046 5.171247 18 H 7.186696 5.750881 7.402260 5.311087 6.376793 19 H 5.419493 5.413940 7.133807 5.957272 4.815794 20 H 3.116496 3.433465 4.919624 4.593157 2.932668 21 H 4.001611 2.427950 3.270559 3.058206 4.020379 22 H 3.301663 5.734002 6.178569 7.107859 6.363603 23 H 3.273234 5.114280 6.068152 6.333990 5.494442 24 H 4.029161 5.173988 5.897692 6.164484 6.110531 25 H 3.311981 5.075799 4.568012 6.523141 6.141633 26 H 4.043350 4.401697 4.081921 5.451484 5.877483 27 H 3.311943 3.822123 2.937137 5.208262 5.080995 28 H 1.088563 4.815028 4.813352 6.643694 4.846029 29 H 1.086528 3.446341 3.356833 5.329226 3.342783 30 H 1.087824 4.038613 4.647043 5.782024 3.628467 31 H 4.875961 2.460384 1.088485 3.242564 3.290156 32 H 3.362133 2.510824 1.086227 4.040176 3.308309 33 H 4.555552 2.499649 1.087272 3.310108 4.042648 34 H 6.253753 2.481060 3.272053 1.088174 3.277127 35 H 6.047127 2.500620 3.301725 1.088149 4.023051 36 H 5.968615 2.506058 4.035047 1.087938 3.271543 37 H 4.375436 2.507647 4.039260 3.221551 1.087025 38 H 3.043215 2.517069 3.378409 4.029907 1.086343 39 H 4.605839 2.459229 3.213343 3.300739 1.088777 40 H 7.596228 7.348287 9.096425 7.431004 7.281061 41 H 7.648759 6.924892 8.772117 6.864132 6.537048 42 H 8.209936 7.094473 8.909301 6.732619 7.153485 16 17 18 19 20 16 C 0.000000 17 H 4.567212 0.000000 18 H 2.606972 2.445000 0.000000 19 H 2.594442 4.856629 4.118598 0.000000 20 H 4.558374 4.278482 4.857622 2.441850 0.000000 21 H 6.174412 2.322090 4.606737 5.467816 3.798806 22 H 7.083064 5.330197 6.539261 5.882981 4.471399 23 H 5.396013 4.395471 5.173285 4.158640 3.085328 24 H 6.043953 3.767760 5.037925 5.380893 4.236723 25 H 9.043721 5.937237 7.944113 7.738475 5.653548 26 H 8.356881 4.626680 6.841314 7.457448 5.532731 27 H 8.988439 5.515372 7.741313 7.661940 5.403872 28 H 8.201188 6.557116 8.001603 6.180903 4.027411 29 H 8.032249 6.127429 7.719078 5.968383 3.562441 30 H 6.808995 5.806466 6.923821 4.599714 2.434350 31 H 9.156342 6.081905 8.085855 7.753390 5.616417 32 H 8.893479 5.902965 7.953722 7.270324 4.906451 33 H 8.864657 5.178026 7.452071 7.708530 5.557457 34 H 7.434066 4.738428 6.244213 6.693879 5.338263 35 H 7.002476 3.418581 5.309059 6.603244 5.264136 36 H 5.735370 3.335983 4.528791 5.293910 4.351261 37 H 5.767632 4.984885 5.790939 4.025216 2.616111 38 H 6.898326 5.690997 6.874004 4.805202 2.702261 39 H 7.481459 6.014587 7.237161 5.730872 3.986058 40 H 1.079718 5.028164 3.098241 2.915782 4.912674 41 H 1.078611 5.326869 3.523248 2.382186 4.621259 42 H 1.078105 4.573728 2.284891 3.585573 5.369639 21 22 23 24 25 21 H 0.000000 22 H 4.331022 0.000000 23 H 3.913072 1.750401 0.000000 24 H 3.260709 1.751450 1.759382 0.000000 25 H 3.983220 3.007357 4.221634 3.550614 0.000000 26 H 2.759410 3.540845 4.313417 3.160988 1.750600 27 H 3.250686 4.226560 4.914652 4.318013 1.749926 28 H 4.813911 3.125421 3.545273 4.277323 3.116540 29 H 4.214106 4.301478 4.289246 4.907611 3.658138 30 H 4.422343 3.611654 3.119763 4.289593 4.299753 31 H 4.214093 7.239891 7.071712 6.965156 5.573461 32 H 3.716691 5.785779 5.856398 5.816360 4.030249 33 H 3.094586 6.203386 6.268772 5.786507 4.304723 34 H 4.064524 8.048824 7.304333 7.197506 7.263282 35 H 2.862263 7.158089 6.537299 6.069077 6.393011 36 H 3.388277 7.267777 6.262422 6.213062 7.114156 37 H 4.329075 6.633953 5.506230 6.248814 6.834370 38 H 4.359434 5.906087 5.132699 5.947277 5.775215 39 H 4.827794 7.352853 6.562613 7.131621 6.851866 40 H 6.588074 6.855447 5.203814 5.898129 9.097147 41 H 6.745226 7.663853 5.928127 6.780883 9.591462 42 H 6.464430 7.777359 6.156018 6.564257 9.599051 26 27 28 29 30 26 H 0.000000 27 H 1.756494 0.000000 28 H 4.273516 3.554043 0.000000 29 H 4.331664 3.193358 1.748841 0.000000 30 H 4.917547 4.335487 1.746669 1.757039 0.000000 31 H 5.115148 3.902298 5.662382 4.076396 5.420518 32 H 3.972791 2.501032 4.016813 2.567512 4.101306 33 H 3.544156 2.595088 5.250827 4.033596 5.299576 34 H 6.267361 5.809725 7.280050 5.808255 6.419711 35 H 5.099893 5.076990 7.013364 5.823765 6.348039 36 H 6.031823 5.969399 7.029296 5.816787 5.961537 37 H 6.482198 5.906810 5.432411 4.122970 3.979935 38 H 5.820762 4.902984 4.022485 2.553128 2.780040 39 H 6.597452 5.624040 5.592605 3.953101 4.497011 40 H 8.510561 9.247319 8.251615 8.309767 6.957289 41 H 9.002349 9.462931 8.439735 8.178340 6.917049 42 H 8.742594 9.465179 9.013587 8.767391 7.663081 31 32 33 34 35 31 H 0.000000 32 H 1.749573 0.000000 33 H 1.750506 1.757901 0.000000 34 H 3.063621 4.269464 3.592764 0.000000 35 H 3.554073 4.319764 3.167682 1.751027 0.000000 36 H 4.243889 4.914636 4.319850 1.750835 1.759602 37 H 4.250214 4.341544 4.909270 3.493197 4.240638 38 H 3.695652 3.241355 4.371285 4.302605 4.906610 39 H 3.044647 3.485766 4.228013 3.145464 4.294266 40 H 9.807744 9.379194 9.406017 8.296074 7.758149 41 H 9.322333 9.119880 9.226620 7.565109 7.379473 42 H 9.505323 9.385084 9.170938 7.516814 7.006416 36 37 38 39 40 36 H 0.000000 37 H 3.056242 0.000000 38 H 4.263815 1.762565 0.000000 39 H 3.621196 1.746587 1.747495 0.000000 40 H 6.606715 6.498922 7.444626 8.213096 0.000000 41 H 5.938336 5.595826 6.803749 7.332672 1.772124 42 H 5.779693 6.306218 7.567381 7.968519 1.768831 41 42 41 H 0.000000 42 H 1.758667 0.000000 Interatomic angles: C1-C2-N3=121.4195 C2-N3-C4=119.5482 N3-C4-C5=121.5375 C2-C1-C6=120.7079 C1-C6-C7=121.4196 C6-C7-Si8=113.271 C7-Si8-C9=108.098 C7-Si8-C10=107.3743 C9-Si8-C10=108.9667 C7-Si8-C11=112.4356 C9-Si8-C11=109.3039 C10-Si8-C11=110.5687 C6-C7-Si12=110.7408 Si8-C7-Si12=118.0056 C7-Si12-C13=109.5441 C7-Si12-C14=106.3727 C13-Si12-C14=109.7716 C7-Si12-C15=111.8025 C13-Si12-C15=110.3563 C14-Si12-C15=108.9031 C2-N3-C16=120.5056 C4-N3-C16=119.9204 C2-C1-H17=119.0185 C6-C1-H17=120.2734 C1-C2-H18=121.8368 N3-C2-H18=116.7436 N3-C4-H19=116.5896 C5-C4-H19=121.8729 C4-C5-H20=118.9212 C6-C7-H21=107.4253 Si8-C7-H21=103.5075 Si12-C7-H21=102.4609 Si8-C9-H22=109.7608 Si8-C9-H23=112.8864 H22-C9-H23=107.1688 Si8-C9-H24=111.6288 H22-C9-H24=107.1714 H23-C9-H24=107.9666 Si8-C10-H25=109.5739 Si8-C10-H26=111.6218 H25-C10-H26=107.0777 Si8-C10-H27=113.2175 H25-C10-H27=107.2319 H26-C10-H27=107.8429 Si8-C11-H28=109.1633 Si8-C11-H29=112.7185 H28-C11-H29=107.0335 Si8-C11-H30=113.024 H28-C11-H30=106.7494 H29-C11-H30=107.8165 Si12-C13-H31=109.1564 Si12-C13-H32=113.0474 H31-C13-H32=107.1255 Si12-C13-H33=112.1387 H31-C13-H33=107.1336 H32-C13-H33=107.9554 Si12-C14-H34=110.35 Si12-C14-H35=111.8113 H34-C14-H35=107.1395 Si12-C14-H36=112.2333 H34-C14-H36=107.1375 H35-C14-H36=107.9203 Si12-C15-H37=112.4504 Si12-C15-H38=113.2074 H37-C15-H38=108.3842 Si12-C15-H39=108.7641 H37-C15-H39=106.7836 H38-C15-H39=106.9123 N3-C16-H40=109.1916 N3-C16-H41=108.9769 H40-C16-H41=110.3827 N3-C16-H42=108.8837 H40-C16-H42=110.1154 H41-C16-H42=109.2613 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.737852 0.141946 -1.404526 2 6 0 3.081132 0.124062 -1.177698 3 7 0 3.581392 -0.045216 0.060080 4 6 0 2.739968 -0.201662 1.101489 5 6 0 1.389687 -0.190750 0.933406 6 6 0 0.829711 -0.018405 -0.345757 7 6 0 -0.640740 0.005161 -0.574535 8 14 0 -1.525679 -1.641963 -0.048609 9 6 0 -0.322113 -3.066803 -0.322999 10 6 0 -3.008177 -1.868380 -1.180258 11 6 0 -2.066909 -1.622803 1.754971 12 14 0 -1.405595 1.687257 0.033244 13 6 0 -3.265014 1.663266 -0.229539 14 6 0 -0.629826 3.036803 -1.026571 15 6 0 -1.004053 2.025157 1.841103 16 6 0 5.058417 -0.101835 0.280140 17 1 0 1.382354 0.282684 -2.402792 18 1 0 3.788457 0.244631 -1.970075 19 1 0 3.188186 -0.334438 2.063187 20 1 0 0.761966 -0.315548 1.787989 21 1 0 -0.803256 0.048712 -1.654150 22 1 0 -0.829716 -4.014633 -0.155391 23 1 0 0.530308 -3.035809 0.350713 24 1 0 0.056608 -3.081161 -1.343093 25 1 0 -3.467897 -2.836473 -0.989743 26 1 0 -2.718136 -1.853183 -2.228935 27 1 0 -3.775231 -1.114381 -1.036463 28 1 0 -2.579346 -2.555452 1.984198 29 1 0 -2.760107 -0.815994 1.976513 30 1 0 -1.232657 -1.544761 2.448724 31 1 0 -3.673534 2.641062 0.019111 32 1 0 -3.773585 0.935568 0.396320 33 1 0 -3.530019 1.459051 -1.264058 34 1 0 -1.047081 4.007915 -0.767802 35 1 0 -0.819936 2.878134 -2.086170 36 1 0 0.446958 3.102746 -0.885867 37 1 0 0.056980 2.194327 2.006072 38 1 0 -1.332411 1.232859 2.507876 39 1 0 -1.519024 2.933201 2.150452 40 1 0 5.373977 -1.134066 0.306857 41 1 0 5.293116 0.386997 1.212535 42 1 0 5.551518 0.415854 -0.526805 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5596384 0.3060744 0.2455717 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1428.2845213174 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -1133.68115705 A.U. after 10 cycles Convg = 0.8444D-08 -V/T = 2.0050 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011062 0.000085469 -0.000010689 2 6 0.000003453 -0.000126820 -0.000039689 3 7 0.000005547 0.000108708 0.000000796 4 6 -0.000015409 -0.000003000 0.000016530 5 6 0.000060431 0.000370551 -0.000049424 6 6 -0.000420256 -0.000778166 -0.000088461 7 6 0.000247977 0.000124182 0.000145071 8 14 0.000017000 0.000029821 -0.000021809 9 6 -0.000081614 -0.000052789 -0.000026380 10 6 0.000072621 -0.000009769 -0.000031438 11 6 -0.000001454 -0.000033290 -0.000020656 12 14 -0.000112479 -0.000128781 0.000241609 13 6 0.000015568 0.000037551 0.000019023 14 6 0.000000373 -0.000008736 0.000034467 15 6 0.000144262 0.000138413 -0.000189312 16 6 0.000028644 -0.000021195 0.000003056 17 1 0.000045715 0.000044821 0.000063462 18 1 -0.000000346 0.000035255 -0.000007258 19 1 -0.000001540 -0.000040186 -0.000003897 20 1 0.000007864 -0.000023954 0.000000151 21 1 0.000004347 0.000199634 -0.000019587 22 1 0.000024604 -0.000002964 0.000002940 23 1 0.000011365 0.000057107 0.000010216 24 1 -0.000001773 0.000008805 0.000003681 25 1 0.000007922 -0.000009581 -0.000025622 26 1 0.000008756 0.000021866 0.000020504 27 1 -0.000034636 -0.000031915 -0.000004883 28 1 0.000002775 0.000007427 0.000023071 29 1 0.000024347 0.000016428 -0.000017935 30 1 -0.000025740 0.000010603 0.000027696 31 1 -0.000022919 -0.000005721 0.000012140 32 1 -0.000002305 -0.000015858 -0.000028183 33 1 0.000002188 0.000027191 0.000019667 34 1 0.000021579 -0.000000792 0.000019383 35 1 -0.000016283 -0.000030563 -0.000019127 36 1 0.000010867 0.000056986 -0.000001521 37 1 -0.000080346 0.000032991 -0.000099750 38 1 0.000115101 -0.000075720 0.000035764 39 1 -0.000039697 -0.000025156 -0.000008425 40 1 0.000002145 -0.000016361 0.000040774 41 1 -0.000005674 0.000003289 -0.000020131 42 1 -0.000011918 0.000024221 -0.000005821 ------------------------------------------------------------------- Cartesian Forces: Max 0.000778166 RMS 0.000104348 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000065( 1) 3 N 2 0.000050( 2) 1 -0.000016( 42) 4 C 3 0.000063( 3) 2 0.000154( 43) 1 0.001416( 82) 0 5 C 4 0.000052( 4) 3 0.000178( 44) 2 0.000762( 83) 0 6 C 1 -0.000099( 5) 2 -0.000259( 45) 3 0.001336( 84) 0 7 C 6 -0.000098( 6) 1 0.000378( 46) 2 0.000573( 85) 0 8 Si 7 0.000044( 7) 6 0.000237( 47) 1 -0.000008( 86) 0 9 C 8 0.000009( 8) 7 0.000041( 48) 6 -0.000210( 87) 0 10 C 8 0.000007( 9) 7 -0.000004( 49) 6 -0.000151( 88) 0 11 C 8 -0.000002( 10) 7 0.000002( 50) 6 -0.000121( 89) 0 12 Si 7 -0.000005( 11) 6 0.000133( 51) 1 -0.000105( 90) 0 13 C 12 -0.000022( 12) 7 -0.000139( 52) 6 -0.000035( 91) 0 14 C 12 -0.000012( 13) 7 -0.000076( 53) 6 -0.000173( 92) 0 15 C 12 0.000004( 14) 7 0.000415( 54) 6 -0.000649( 93) 0 16 C 3 0.000017( 15) 2 0.000042( 55) 1 0.000077( 94) 0 17 H 1 -0.000071( 16) 2 -0.000067( 56) 3 0.000079( 95) 0 18 H 2 -0.000004( 17) 1 -0.000013( 57) 6 -0.000061( 96) 0 19 H 4 -0.000004( 18) 3 0.000005( 58) 2 0.000073( 97) 0 20 H 5 0.000007( 19) 4 -0.000007( 59) 3 0.000042( 98) 0 21 H 7 0.000021( 20) 6 0.000027( 60) 1 0.000392( 99) 0 22 H 9 0.000005( 21) 8 -0.000012( 61) 7 -0.000046( 100) 0 23 H 9 0.000008( 22) 8 0.000102( 62) 7 0.000059( 101) 0 24 H 9 0.000004( 23) 8 0.000018( 63) 7 -0.000005( 102) 0 25 H 10 0.000004( 24) 8 0.000034( 64) 7 0.000044( 103) 0 26 H 10 -0.000004( 25) 8 -0.000036( 65) 7 0.000049( 104) 0 27 H 10 0.000021( 26) 8 0.000011( 66) 7 0.000079( 105) 0 28 H 11 -0.000002( 27) 8 -0.000001( 67) 7 0.000047( 106) 0 29 H 11 0.000003( 28) 8 0.000050( 68) 7 0.000046( 107) 0 30 H 11 0.000010( 29) 8 -0.000076( 69) 7 -0.000016( 108) 0 31 H 13 -0.000003( 30) 12 -0.000026( 70) 7 0.000045( 109) 0 32 H 13 -0.000001( 31) 12 0.000063( 71) 7 0.000021( 110) 0 33 H 13 -0.000001( 32) 12 -0.000041( 72) 7 0.000051( 111) 0 34 H 14 -0.000002( 33) 12 -0.000018( 73) 7 0.000053( 112) 0 35 H 14 0.000013( 34) 12 0.000045( 74) 7 0.000058( 113) 0 36 H 14 -0.000006( 35) 12 -0.000093( 75) 7 0.000069( 114) 0 37 H 15 -0.000101( 36) 12 -0.000175( 76) 7 0.000013( 115) 0 38 H 15 0.000032( 37) 12 0.000279( 77) 7 -0.000052( 116) 0 39 H 15 0.000016( 38) 12 -0.000077( 78) 7 -0.000049( 117) 0 40 H 16 -0.000003( 39) 3 0.000089( 79) 2 -0.000009( 118) 0 41 H 16 -0.000013( 40) 3 -0.000034( 80) 2 -0.000001( 119) 0 42 H 16 0.000000( 41) 3 -0.000010( 81) 2 -0.000052( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.001415911 RMS 0.000227824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 5 out of a maximum of 130 on scan point 13 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 3 4 5 Trust test= 7.19D-01 RLast= 3.92D-02 DXMaxT set to 4.00D-01 Eigenvalues --- -0.00235 0.00321 0.00543 0.00688 0.00794 Eigenvalues --- 0.00856 0.01427 0.02191 0.03598 0.04112 Eigenvalues --- 0.05475 0.06818 0.07677 0.07749 0.07857 Eigenvalues --- 0.08022 0.08115 0.08225 0.08284 0.08496 Eigenvalues --- 0.08997 0.09042 0.09197 0.09367 0.09943 Eigenvalues --- 0.10447 0.10712 0.13078 0.13187 0.16119 Eigenvalues --- 0.17004 0.17763 0.17850 0.18324 0.18702 Eigenvalues --- 0.18786 0.19399 0.19644 0.19932 0.20115 Eigenvalues --- 0.20560 0.21129 0.21521 0.21807 0.22368 Eigenvalues --- 0.23114 0.24348 0.26395 0.28162 0.28493 Eigenvalues --- 0.29910 0.30128 0.30265 0.30688 0.31186 Eigenvalues --- 0.31466 0.31715 0.31845 0.32330 0.32568 Eigenvalues --- 0.32901 0.33120 0.33276 0.33680 0.33826 Eigenvalues --- 0.33991 0.34076 0.34215 0.34831 0.35101 Eigenvalues --- 0.35138 0.36053 0.36162 0.36405 0.37620 Eigenvalues --- 0.38104 0.38336 0.38368 0.38406 0.38418 Eigenvalues --- 0.38456 0.38504 0.38528 0.38585 0.38615 Eigenvalues --- 0.38676 0.38760 0.38990 0.39201 0.39289 Eigenvalues --- 0.39476 0.39562 0.39890 0.40291 0.40639 Eigenvalues --- 0.40816 0.41167 0.41248 0.41315 0.41612 Eigenvalues --- 0.42721 0.43795 0.44913 0.46716 0.47272 Eigenvalues --- 0.49212 0.50040 0.51843 0.54403 0.56259 Eigenvalues --- 0.58894 0.61756 0.67858 0.76349 0.83756 Eigenvalues --- 0.98577 2.13141 3.47300 24.156251000.00000 RFO step: Lambda=-2.34923321D-03. Quartic linear search produced a step of -0.16498. Maximum step size ( 0.400) exceeded in Quadratic search. -- Step size scaled by 0.013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57459 -0.00006 -0.00004 -0.00171 -0.00175 2.57284 r2 2.54308 0.00005 0.00004 0.00222 0.00226 2.54533 r3 2.54728 0.00006 0.00004 -0.00166 -0.00162 2.54565 r4 2.57144 0.00005 -0.00003 0.00130 0.00127 2.57271 r5 2.65331 -0.00010 0.00002 0.00175 0.00177 2.65509 r6 2.81253 -0.00010 -0.00038 -0.00272 -0.00310 2.80944 r7 3.67051 0.00004 0.00047 0.00405 0.00451 3.67503 r8 3.56254 0.00001 -0.00007 -0.00002 -0.00009 3.56245 r9 3.55032 0.00001 -0.00003 0.00062 0.00059 3.55091 r10 3.55861 0.00000 0.00006 -0.00053 -0.00048 3.55814 r11 3.67592 -0.00001 0.00016 0.00065 0.00082 3.67673 r12 3.54900 -0.00002 0.00001 -0.00090 -0.00090 3.54810 r13 3.55866 -0.00001 -0.00001 0.00006 0.00005 3.55871 r14 3.55739 0.00000 -0.00009 -0.00031 -0.00040 3.55699 r15 2.82401 0.00002 -0.00003 -0.00007 -0.00010 2.82391 r16 2.02008 -0.00007 -0.00001 -0.00018 -0.00019 2.01989 r17 2.02007 0.00000 0.00000 0.00036 0.00036 2.02043 r18 2.02067 0.00000 0.00001 -0.00039 -0.00039 2.02029 r19 2.01761 0.00001 0.00002 -0.00056 -0.00054 2.01707 r20 2.06480 0.00002 0.00000 0.00041 0.00041 2.06522 r21 2.05636 0.00000 0.00001 -0.00019 -0.00018 2.05619 r22 2.05405 0.00001 0.00004 0.00150 0.00154 2.05559 r23 2.05644 0.00000 -0.00004 -0.00026 -0.00030 2.05614 r24 2.05698 0.00000 0.00000 0.00012 0.00012 2.05709 r25 2.05631 0.00000 0.00001 0.00003 0.00005 2.05636 r26 2.05065 0.00002 0.00000 -0.00043 -0.00043 2.05022 r27 2.05709 0.00000 -0.00001 0.00023 0.00022 2.05730 r28 2.05324 0.00000 0.00000 0.00040 0.00040 2.05364 r29 2.05569 0.00001 -0.00001 -0.00079 -0.00081 2.05488 r30 2.05694 0.00000 0.00001 0.00009 0.00009 2.05703 r31 2.05267 0.00000 0.00000 0.00046 0.00046 2.05313 r32 2.05465 0.00000 0.00001 -0.00036 -0.00035 2.05430 r33 2.05635 0.00000 0.00002 -0.00004 -0.00002 2.05633 r34 2.05630 0.00001 0.00000 0.00005 0.00005 2.05636 r35 2.05591 -0.00001 -0.00007 -0.00069 -0.00076 2.05515 r36 2.05418 -0.00010 -0.00008 -0.00135 -0.00142 2.05276 r37 2.05289 0.00003 0.00000 0.00049 0.00049 2.05338 r38 2.05749 0.00002 -0.00001 -0.00007 -0.00008 2.05741 r39 2.04037 0.00000 0.00001 0.00001 0.00002 2.04039 r40 2.03828 -0.00001 0.00002 -0.00068 -0.00066 2.03762 r41 2.03732 0.00000 -0.00002 0.00063 0.00061 2.03793 a1 2.11917 -0.00002 0.00000 -0.00004 -0.00004 2.11913 a2 2.08651 0.00015 0.00000 -0.00009 -0.00010 2.08641 a3 2.12123 0.00018 0.00002 0.00060 0.00062 2.12185 a4 2.10675 -0.00026 -0.00002 -0.00030 -0.00032 2.10644 a5 2.11917 0.00038 -0.00006 -0.00351 -0.00358 2.11560 a6 1.97695 0.00024 -0.00010 -0.01373 -0.01384 1.96312 a7 1.88667 0.00004 -0.00011 -0.01796 -0.01807 1.86859 a8 1.87404 0.00000 0.00016 0.00925 0.00941 1.88345 a9 1.96237 0.00000 0.00008 0.01041 0.01049 1.97286 a10 1.93279 0.00013 0.00037 0.00323 0.00361 1.93640 a11 1.91191 -0.00014 -0.00089 -0.00495 -0.00583 1.90607 a12 1.85655 -0.00008 0.00075 0.00529 0.00605 1.86260 a13 1.95132 0.00041 0.00052 0.00824 0.00876 1.96008 a14 2.10322 0.00004 0.00004 -0.00665 -0.00661 2.09661 a15 2.07726 -0.00007 0.00001 0.00036 0.00037 2.07763 a16 2.12645 -0.00001 0.00001 0.00125 0.00126 2.12771 a17 2.03487 0.00000 -0.00002 0.00089 0.00087 2.03574 a18 2.07557 -0.00001 0.00004 -0.00044 -0.00041 2.07516 a19 1.87493 0.00003 0.00026 0.00511 0.00537 1.88030 a20 1.91569 -0.00001 -0.00009 0.00406 0.00396 1.91965 a21 1.97024 0.00010 -0.00013 -0.00562 -0.00575 1.96449 a22 1.94829 0.00002 0.00024 0.00231 0.00256 1.95084 a23 1.91243 0.00003 0.00001 -0.00305 -0.00304 1.90939 a24 1.94817 -0.00004 -0.00013 0.00350 0.00336 1.95153 a25 1.97602 0.00001 0.00012 0.00029 0.00041 1.97643 a26 1.90526 0.00000 -0.00005 -0.00414 -0.00419 1.90107 a27 1.96731 0.00005 0.00018 -0.00059 -0.00041 1.96690 a28 1.97264 -0.00008 -0.00013 0.00384 0.00370 1.97635 a29 1.90514 -0.00003 -0.00003 -0.00156 -0.00159 1.90355 a30 1.97305 0.00006 0.00006 -0.00393 -0.00387 1.96918 a31 1.95719 -0.00004 -0.00003 0.00438 0.00436 1.96155 a32 1.92597 -0.00002 -0.00039 -0.00201 -0.00239 1.92358 a33 1.95148 0.00005 0.00017 0.00060 0.00077 1.95225 a34 1.95884 -0.00009 0.00021 0.00094 0.00115 1.95999 a35 1.96263 -0.00018 -0.00026 -0.00748 -0.00774 1.95489 a36 1.97584 0.00028 0.00060 0.01037 0.01097 1.98682 a37 1.89829 -0.00008 -0.00041 -0.00362 -0.00403 1.89427 a38 1.90575 0.00009 0.00001 0.00068 0.00069 1.90644 a39 1.90201 -0.00003 0.00004 -0.00127 -0.00124 1.90077 a40 1.90038 -0.00001 -0.00003 0.00097 0.00094 1.90132 d1 0.00065 0.00142 0.00039 0.00319 0.00358 0.00424 d2 -0.00185 0.00076 -0.00045 -0.00138 -0.00183 -0.00368 d3 -0.00125 0.00134 0.00071 0.00957 0.01028 0.00903 d4 3.13632 0.00057 0.00147 0.02167 0.02314 3.15946 d6 5.73025 -0.00021 0.00201 -0.06692 -0.06491 5.66534 d7 3.68085 -0.00015 0.00174 -0.06394 -0.06220 3.61865 d8 1.55445 -0.00012 0.00146 -0.06868 -0.06722 1.48723 d10 3.16718 -0.00003 -0.00064 0.00273 0.00210 3.16927 d11 1.09753 -0.00017 -0.00037 0.00102 0.00064 1.09817 d12 5.30789 -0.00065 -0.00120 -0.00587 -0.00706 5.30083 d13 3.10999 0.00008 -0.00068 0.00123 0.00055 3.11054 d14 3.13766 0.00008 0.00017 0.00253 0.00271 3.14037 d15 3.14188 -0.00006 0.00033 0.00116 0.00149 3.14338 d16 3.13961 0.00007 -0.00036 0.00136 0.00099 3.14060 d17 3.14475 0.00004 -0.00006 0.00097 0.00090 3.14565 d18 6.39038 0.00039 0.00067 0.01892 0.01959 6.40997 d19 3.26422 -0.00005 -0.00130 0.06512 0.06382 3.32804 d20 1.17890 0.00006 -0.00109 0.06657 0.06549 1.24439 d21 5.33557 0.00000 -0.00117 0.06960 0.06843 5.40399 d22 3.03342 0.00004 0.00076 -0.09809 -0.09733 2.93609 d23 0.96629 0.00005 0.00088 -0.09711 -0.09623 0.87006 d24 5.12164 0.00008 0.00092 -0.09945 -0.09853 5.02311 d25 3.11393 0.00005 0.00044 -0.00239 -0.00195 3.11199 d26 1.04054 0.00005 0.00033 0.00190 0.00223 1.04276 d27 5.18445 -0.00002 0.00023 -0.00455 -0.00432 5.18014 d28 3.23911 0.00004 -0.00027 0.04569 0.04542 3.28453 d29 1.16017 0.00002 -0.00027 0.04978 0.04951 1.20968 d30 5.30831 0.00005 -0.00031 0.04900 0.04869 5.35700 d31 3.09919 0.00005 -0.00088 0.05067 0.04979 3.14898 d32 1.01976 0.00006 -0.00070 0.05104 0.05033 1.07009 d33 5.18338 0.00007 -0.00108 0.04990 0.04882 5.23220 d34 1.15877 0.00001 -0.00070 -0.00407 -0.00477 1.15400 d35 -0.99254 -0.00005 -0.00119 -0.00882 -0.01001 -1.00255 d36 3.21926 -0.00005 -0.00110 -0.01102 -0.01212 3.20714 d37 -1.67519 -0.00001 -0.00186 0.16850 0.16664 -1.50855 d38 2.50240 0.00000 -0.00197 0.17313 0.17116 2.67356 d39 0.42374 -0.00005 -0.00180 0.17342 0.17163 0.59537 d5 8.37430 -0.00001 0.00024 0.00057 0.00080 8.37510 d9 4.45059 -0.00011 0.00000 0.00000 0.00000 4.45059 Item Value Threshold Converged? Maximum Force 0.001416 0.002500 YES RMS Force 0.000229 0.001667 YES Maximum Displacement 0.171627 0.010000 NO RMS Displacement 0.036247 0.006667 NO Predicted change in Energy=-2.493456D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.361486( 1) 3 3 N 2 1.346932( 2) 1 121.417( 42) 4 4 C 3 1.347103( 3) 2 119.543( 43) 1 0.243( 82) 0 5 5 C 4 1.361420( 4) 3 121.573( 44) 2 -0.211( 83) 0 6 6 C 1 1.405012( 5) 2 120.690( 45) 3 0.517( 84) 0 7 7 C 6 1.486689( 6) 1 121.215( 46) 2 181.024( 85) 0 8 8 Si 7 1.944740( 7) 6 112.478( 47) 1 479.858( 86) 0 9 9 C 8 1.885167( 8) 7 107.063( 48) 6 324.600( 87) 0 10 10 C 8 1.879060( 9) 7 107.914( 49) 6 207.334( 88) 0 11 11 C 8 1.882884( 10) 7 113.037( 50) 6 85.212( 89) 0 12 12 Si 7 1.945644( 11) 6 110.947( 51) 1 255.000( 90) 0 13 13 C 12 1.877575( 12) 7 109.210( 52) 6 181.586( 91) 0 14 14 C 12 1.883188( 13) 7 106.719( 53) 6 62.921( 92) 0 15 15 C 12 1.882278( 14) 7 112.305( 54) 6 303.715( 93) 0 16 16 C 3 1.494349( 15) 2 120.127( 55) 1 178.221( 94) 0 17 17 H 1 1.068879( 16) 2 119.039( 56) 3 179.930( 95) 0 18 18 H 2 1.069164( 17) 1 121.909( 57) 6 180.102( 96) 0 19 19 H 4 1.069091( 18) 3 116.639( 58) 2 179.943( 97) 0 20 20 H 5 1.067386( 19) 4 118.898( 59) 3 180.233( 98) 0 21 21 H 7 1.092865( 20) 6 107.733( 60) 1 367.264( 99) 0 22 22 H 9 1.088087( 21) 8 109.988( 61) 7 190.683(100) 0 23 23 H 9 1.087770( 22) 8 112.557( 62) 7 71.298(101) 0 24 24 H 9 1.088064( 23) 8 111.775( 63) 7 309.626(102) 0 25 25 H 10 1.088568( 24) 8 109.400( 64) 7 168.226(103) 0 26 26 H 10 1.088179( 25) 8 111.815( 65) 7 49.851(104) 0 27 27 H 10 1.084931( 26) 8 113.241( 66) 7 287.803(105) 0 28 28 H 11 1.088678( 27) 8 108.923( 67) 7 178.304(106) 0 29 29 H 11 1.086739( 28) 8 112.695( 68) 7 59.746(107) 0 30 30 H 11 1.087396( 29) 8 113.236( 69) 7 296.800(108) 0 31 31 H 13 1.088534( 30) 12 109.065( 70) 7 188.190(109) 0 32 32 H 13 1.086470( 31) 12 112.826( 71) 7 69.310(110) 0 33 33 H 13 1.087088( 32) 12 112.388( 72) 7 306.934(111) 0 34 34 H 14 1.088164( 33) 12 110.213( 73) 7 180.423(112) 0 35 35 H 14 1.088176( 34) 12 111.855( 74) 7 61.312(113) 0 36 36 H 14 1.087537( 35) 12 112.299( 75) 7 299.783(114) 0 37 37 H 15 1.086271( 36) 12 112.007( 76) 7 66.119(115) 0 38 38 H 15 1.086600( 37) 12 113.836( 77) 7 -57.442(116) 0 39 39 H 15 1.088734( 38) 12 108.533( 78) 7 183.756(117) 0 40 40 H 16 1.079729( 39) 3 109.231( 79) 2 -86.434(118) 0 41 41 H 16 1.078263( 40) 3 108.906( 80) 2 153.184(119) 0 42 42 H 16 1.078427( 41) 3 108.938( 81) 2 34.112(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.361486 3 7 0 1.149464 0.000000 2.063596 4 6 0 2.327204 0.004964 1.409693 5 6 0 2.387377 0.005743 0.049604 6 6 0 1.208181 -0.010905 -0.717105 7 6 0 1.222106 0.011682 -2.203557 8 14 0 2.151793 1.564641 -2.914906 9 6 0 1.796128 3.003723 -1.750261 10 6 0 1.425571 1.949108 -4.604774 11 6 0 4.012750 1.311651 -3.049399 12 14 0 1.666973 -1.740991 -2.921722 13 6 0 1.718491 -1.645648 -4.796167 14 6 0 0.296110 -2.912653 -2.379191 15 6 0 3.310923 -2.384349 -2.268661 16 6 0 1.116139 0.040135 3.557034 17 1 0 -0.934505 -0.001146 -0.518846 18 1 0 -0.907578 0.006572 1.926614 19 1 0 3.210158 0.005681 2.012475 20 1 0 3.343740 0.005959 -0.424403 21 1 0 0.195243 0.167202 -2.543734 22 1 0 2.133438 3.936431 -2.197709 23 1 0 2.306630 2.903403 -0.794977 24 1 0 0.731476 3.108790 -1.551868 25 1 0 1.774754 2.925957 -4.934648 26 1 0 0.338574 1.991887 -4.577547 27 1 0 1.710599 1.231203 -5.366644 28 1 0 4.460297 2.205423 -3.480784 29 1 0 4.277115 0.480032 -3.697106 30 1 0 4.494977 1.154616 -2.087512 31 1 0 1.822598 -2.650885 -5.200599 32 1 0 2.558522 -1.064073 -5.165675 33 1 0 0.808281 -1.223371 -5.214450 34 1 0 0.493340 -3.917782 -2.746501 35 1 0 -0.673064 -2.611644 -2.771904 36 1 0 0.213153 -2.977646 -1.296772 37 1 0 3.275067 -2.583516 -1.201407 38 1 0 4.151123 -1.724904 -2.468402 39 1 0 3.530750 -3.331777 -2.757945 40 1 0 1.061285 1.067688 3.884050 41 1 0 2.010940 -0.424647 3.939080 42 1 0 0.254850 -0.509090 3.902778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361486 0.000000 3 N 2.362138 1.346932 0.000000 4 C 2.720871 2.327709 1.347103 0.000000 5 C 2.387899 2.724084 2.364027 1.361420 0.000000 6 C 1.405012 2.404238 2.781343 2.403276 1.406636 7 C 2.519791 3.768715 4.267788 3.778474 2.536657 8 Si 3.946517 5.036451 5.313968 4.600600 3.357675 9 C 3.913035 4.683097 4.897554 4.388611 3.546403 10 C 5.199541 6.436423 6.952872 6.384862 5.134684 11 C 5.207824 6.105612 6.005128 4.942874 3.735111 12 Si 3.787652 4.914847 5.305871 4.716506 3.521200 13 C 5.353932 6.601368 7.077309 6.450408 5.162945 14 C 3.772503 4.750146 5.380532 5.195524 4.334684 15 C 4.668421 5.461254 5.396803 4.495199 3.455407 16 C 3.728253 2.463293 1.494349 2.465561 3.730857 17 H 1.068879 2.099750 3.318424 3.789202 3.370176 18 H 2.129691 1.069164 2.061609 3.275825 3.792083 19 H 3.788827 3.275506 2.061336 1.069091 2.128340 20 H 3.370571 3.790782 3.317381 2.096963 1.067386 21 H 2.556689 3.913670 4.708076 4.494570 3.399547 22 H 4.987682 5.719696 5.884082 5.339226 4.534888 23 H 3.792398 4.289595 4.235590 3.641695 3.019316 24 H 3.550764 4.322876 4.786530 4.577219 3.864663 25 H 6.005142 7.166051 7.611021 7.006288 5.809108 26 H 5.003617 6.273306 6.980684 6.614345 5.436257 27 H 5.765664 7.050514 7.552431 6.913944 5.594241 28 H 6.072396 6.943033 6.823903 5.771384 4.647497 29 H 5.673864 6.641799 6.572543 5.487006 4.223020 30 H 5.088778 5.782174 5.455024 4.272164 3.213900 31 H 6.115169 7.308215 7.762012 7.141718 5.911116 32 H 5.861953 7.090989 7.441778 6.665720 5.326626 33 H 5.416682 6.737424 7.388031 6.906171 5.631566 34 H 4.809955 5.698066 6.238313 6.002078 5.176836 35 H 3.867447 4.935444 5.790022 5.773560 4.917105 36 H 3.254755 3.997268 4.586408 4.548641 3.929452 37 H 4.340967 4.895818 4.674718 3.796908 3.009532 38 H 5.128365 5.905520 5.703005 4.621553 3.527931 39 H 5.583296 6.366839 6.326019 5.472803 4.508734 40 H 4.165589 2.937621 2.112294 2.975631 4.193951 41 H 4.443034 3.296695 2.107108 2.585031 3.931279 42 H 3.944083 2.604282 2.107628 3.282434 4.433922 6 7 8 9 10 6 C 0.000000 7 C 1.486689 0.000000 8 Si 2.864101 1.944740 0.000000 9 C 3.240536 3.080144 1.885167 0.000000 10 C 4.359229 3.092064 1.879060 3.065579 0.000000 11 C 3.879995 3.192657 1.882884 3.076408 3.085294 12 Si 2.839723 1.945644 3.341002 4.888897 4.062976 13 C 4.423974 3.116852 3.746044 5.558797 3.611745 14 C 3.466200 3.072466 4.876137 6.135887 5.464945 15 C 3.530168 3.179365 4.166021 5.620913 5.271701 16 C 4.275435 5.761637 6.729243 6.116586 8.387792 17 H 2.151861 2.736675 4.209279 4.242874 5.105709 18 H 3.386147 4.646924 5.935289 5.460069 7.202504 19 H 3.385085 4.661257 5.275375 5.014571 7.123879 20 H 2.155590 2.768890 3.170620 3.624858 4.993066 21 H 2.096267 1.092865 2.432836 3.352354 2.989446 22 H 4.316219 4.029170 2.477922 1.088087 3.200701 23 H 3.115421 3.394458 2.512043 1.087770 4.025109 24 H 3.264441 3.202733 2.501914 1.088064 3.338693 25 H 5.170477 4.032031 2.464690 3.185408 1.088568 26 H 4.435133 3.215225 2.496934 3.337937 1.088179 27 H 4.838747 3.425051 2.513335 4.028321 1.084931 28 H 4.808980 4.114570 2.461708 3.275636 3.246323 29 H 4.305784 3.432654 2.511017 4.039124 3.333669 30 H 3.746929 3.468637 2.518573 3.288879 4.048343 31 H 5.239153 4.053654 4.806602 6.624208 4.655382 32 H 4.766798 3.423069 3.484469 5.365936 3.267637 33 H 4.675051 3.280561 3.855637 5.553807 3.288978 34 H 4.460172 4.033184 5.730252 7.113155 6.224358 35 H 3.811184 3.285807 5.043968 6.218762 5.344543 36 H 3.182397 3.282732 5.197024 6.203889 6.056876 37 H 3.335400 3.457456 4.626556 5.805664 5.962233 38 H 3.829588 3.415409 3.875280 5.331196 5.048870 39 H 4.537350 4.100720 5.089309 6.645518 5.977484 40 H 4.728168 6.180613 6.903766 6.002807 8.542233 41 H 4.742959 6.208432 7.138223 6.645935 8.886777 42 H 4.743453 6.204363 7.374250 6.831708 8.932624 11 12 13 14 15 11 C 0.000000 12 Si 3.851960 0.000000 13 C 4.130428 1.877575 0.000000 14 C 5.666333 1.883188 3.077377 0.000000 15 C 3.842203 1.882278 3.077305 3.062747 0.000000 16 C 7.324758 6.741670 8.542873 6.680582 6.680863 17 H 5.709858 3.945701 5.295116 3.667719 5.173507 18 H 7.118537 5.760959 7.404179 5.339541 6.411910 19 H 5.288883 5.456976 7.163070 6.024540 4.904134 20 H 3.007160 3.478503 4.947884 4.650541 3.019261 21 H 4.017315 2.439275 3.268053 3.085896 4.036526 22 H 3.338662 5.742378 6.171205 7.093565 6.429912 23 H 3.244525 5.148068 6.086813 6.354403 5.580383 24 H 4.029773 5.125625 5.839894 6.093585 6.110803 25 H 3.341972 5.083689 4.574048 6.542638 6.137316 26 H 4.037020 4.294273 3.896617 5.374857 5.772110 27 H 3.267414 3.848829 2.932878 5.300679 5.023022 28 H 1.088678 4.867175 4.906982 6.689444 4.884292 29 H 1.086739 3.513831 3.503285 5.394035 3.343450 30 H 1.087396 4.132560 4.784053 5.853053 3.736184 31 H 5.012596 2.458741 1.088534 3.218545 3.298850 32 H 3.498209 2.507669 1.086470 4.037357 3.271380 33 H 4.624111 2.502375 1.087088 3.339863 4.035933 34 H 6.310702 2.479221 3.296168 1.088164 3.243227 35 H 6.117687 2.501250 3.278769 1.088176 4.022073 36 H 5.992221 2.506666 4.035596 1.087537 3.300417 37 H 4.373965 2.501060 4.028005 3.220200 1.086271 38 H 3.094733 2.525225 3.367859 4.034828 1.086600 39 H 4.677467 2.455828 3.206504 3.283598 1.088734 40 H 7.539456 7.387427 9.118130 7.460348 7.404951 41 H 7.474009 6.994404 8.825016 7.003668 6.638256 42 H 8.109851 7.077109 8.894136 6.726213 7.137425 16 17 18 19 20 16 C 0.000000 17 H 4.562855 0.000000 18 H 2.599005 2.445621 0.000000 19 H 2.602262 4.856529 4.118632 0.000000 20 H 4.562370 4.279293 4.858084 2.440537 0.000000 21 H 6.171188 2.324831 4.607171 5.465788 3.798762 22 H 7.023753 5.266438 6.457679 5.859674 4.478623 23 H 5.343742 4.360919 5.111734 4.134604 3.099695 24 H 5.972059 3.676184 4.940657 5.336450 4.209829 25 H 8.992798 5.950406 7.924307 7.671436 5.597358 26 H 8.401510 4.697443 6.913645 7.457842 5.497594 27 H 9.022420 5.658304 7.845138 7.629023 5.347347 28 H 8.087197 6.538036 7.930257 6.047942 3.927570 29 H 7.925139 6.123222 7.663644 5.827754 3.436062 30 H 6.672295 5.768516 6.827797 4.447550 2.326089 31 H 9.188951 6.044960 8.081653 7.810961 5.673160 32 H 8.909849 5.909659 7.966223 7.286621 4.923535 33 H 8.867365 5.155563 7.446591 7.714145 5.557369 34 H 7.469106 4.726650 6.261080 6.739623 5.377049 35 H 7.091448 3.458224 5.383876 6.694781 5.338287 36 H 5.786348 3.283571 4.533411 5.369674 4.411746 37 H 5.846988 4.985480 5.829887 4.127613 2.704409 38 H 6.973692 5.712769 6.921318 4.894753 2.797443 39 H 7.555071 6.003763 7.265564 5.830807 4.076870 40 H 1.079729 4.950867 2.972195 3.041104 4.989954 41 H 1.078263 5.359861 3.571235 2.309786 4.582767 42 H 1.078427 4.606878 2.349972 3.545713 5.341442 21 22 23 24 25 21 H 0.000000 22 H 4.252460 0.000000 23 H 3.873358 1.750657 0.000000 24 H 3.150283 1.751456 1.759596 0.000000 25 H 3.977695 2.939480 4.173761 3.544723 0.000000 26 H 2.736132 3.558991 4.360269 3.249089 1.750034 27 H 3.375978 4.187983 4.904248 4.363088 1.750123 28 H 4.819034 3.171268 3.512694 4.294286 3.137679 29 H 4.253211 4.334771 4.263554 4.907542 3.711586 30 H 4.435181 3.650686 3.085088 4.274301 4.317806 31 H 4.201052 7.246151 7.105907 6.904900 5.583385 32 H 3.738409 5.830485 5.908242 5.814679 4.072838 33 H 3.072822 6.122117 6.229531 5.673449 4.269577 34 H 4.100862 8.042372 7.322911 7.131379 7.298409 35 H 2.920275 7.147268 6.572865 6.015362 6.429176 36 H 3.383091 7.232126 6.262682 6.113791 7.108114 37 H 4.342074 6.693702 5.586531 6.244599 6.822193 38 H 4.385742 6.016232 5.255829 5.991546 5.775813 39 H 4.838838 7.422479 6.650503 7.125410 6.854254 40 H 6.548077 6.809332 5.178227 5.815847 9.040556 41 H 6.758247 7.529554 5.794363 6.653774 9.488170 42 H 6.482162 7.778669 6.158231 6.562727 9.602591 26 27 28 29 30 26 H 0.000000 27 H 1.756065 0.000000 28 H 4.270490 3.473674 0.000000 29 H 4.309639 3.152558 1.748521 0.000000 30 H 4.917009 4.302480 1.745453 1.758784 0.000000 31 H 4.913843 3.887251 5.787828 4.252974 5.595959 32 H 3.822689 2.455128 4.140678 2.737612 4.259992 33 H 3.311217 2.619595 5.300891 4.151714 5.387420 34 H 6.188770 5.904144 7.332773 5.878892 6.494350 35 H 5.047401 5.213635 7.075170 5.909207 6.431310 36 H 5.956130 6.043229 7.047861 5.850891 6.002906 37 H 6.399658 5.860788 5.434543 4.076511 4.030755 38 H 5.727003 4.805678 4.070378 2.527317 2.924884 39 H 6.468566 5.562288 5.661019 3.996120 4.637557 40 H 8.542546 9.274896 8.190757 8.255957 6.888930 41 H 9.009405 9.456666 8.244452 8.016565 6.707034 42 H 8.841822 9.543061 8.920277 8.655357 7.525301 31 32 33 34 35 31 H 0.000000 32 H 1.749508 0.000000 33 H 1.751236 1.758152 0.000000 34 H 3.065054 4.273293 3.667398 0.000000 35 H 3.482589 4.309090 3.176116 1.751325 0.000000 36 H 4.235204 4.912324 4.333573 1.750449 1.759361 37 H 4.255320 4.305528 4.903013 3.450447 4.249116 38 H 3.707341 3.201306 4.355102 4.273808 4.914387 39 H 3.057443 3.447445 4.229850 3.093444 4.265072 40 H 9.845722 9.417200 9.385929 8.315148 7.800460 41 H 9.408791 9.143592 9.266685 7.694289 7.551433 42 H 9.482436 9.372926 9.161895 7.475892 7.059258 36 37 38 39 40 36 H 0.000000 37 H 3.088649 0.000000 38 H 4.295311 1.763510 0.000000 39 H 3.642374 1.745875 1.746636 0.000000 40 H 6.627592 6.640331 7.596007 8.340843 0.000000 41 H 6.096228 5.716934 6.879453 7.457303 1.769728 42 H 5.755938 6.283124 7.566445 7.941304 1.771134 41 42 41 H 0.000000 42 H 1.758495 0.000000 Interatomic angles: C1-C2-N3=121.4172 C2-N3-C4=119.5427 N3-C4-C5=121.573 C2-C1-C6=120.6899 C1-C6-C7=121.2147 C6-C7-Si8=112.4782 C7-Si8-C9=107.0626 C7-Si8-C10=107.9135 C9-Si8-C10=109.0556 C7-Si8-C11=113.0365 C9-Si8-C11=109.461 C10-Si8-C11=110.1961 C6-C7-Si12=110.9474 Si8-C7-Si12=118.3608 C7-Si12-C13=109.2099 C7-Si12-C14=106.7191 C13-Si12-C14=109.8269 C7-Si12-C15=112.3045 C13-Si12-C15=109.8626 C14-Si12-C15=108.8546 C2-N3-C16=120.1269 C4-N3-C16=120.2993 C2-C1-H17=119.0394 C6-C1-H17=120.2681 C1-C2-H18=121.9089 N3-C2-H18=116.6726 N3-C4-H19=116.6392 C5-C4-H19=121.7876 C4-C5-H20=118.8979 C6-C7-H21=107.733 Si8-C7-H21=102.8082 Si12-C7-H21=103.1873 Si8-C9-H22=109.988 Si8-C9-H23=112.5571 H22-C9-H23=107.14 Si8-C9-H24=111.7752 H22-C9-H24=107.1899 H23-C9-H24=107.9381 Si8-C10-H25=109.3999 Si8-C10-H26=111.8146 H25-C10-H26=107.0214 Si8-C10-H27=113.2411 H25-C10-H27=107.261 H26-C10-H27=107.8191 Si8-C11-H28=108.9232 Si8-C11-H29=112.6949 H28-C11-H29=106.982 Si8-C11-H30=113.2363 H28-C11-H30=106.6643 H29-C11-H30=107.9885 Si12-C13-H31=109.0655 Si12-C13-H32=112.8257 H31-C13-H32=107.0989 Si12-C13-H33=112.3883 H31-C13-H33=107.2081 H32-C13-H33=107.9737 Si12-C14-H34=110.2128 Si12-C14-H35=111.8555 H34-C14-H35=107.1647 Si12-C14-H36=112.2994 H34-C14-H36=107.1327 H35-C14-H36=107.9258 Si12-C15-H37=112.0068 Si12-C15-H38=113.8362 H37-C15-H38=108.5057 Si12-C15-H39=108.5335 H37-C15-H39=106.7772 H38-C15-H39=106.8211 N3-C16-H40=109.231 N3-C16-H41=108.906 H40-C16-H41=110.1858 N3-C16-H42=108.9375 H40-C16-H42=110.3039 H41-C16-H42=109.2474 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.732471 0.218887 -1.392737 2 6 0 3.074923 0.205739 -1.166258 3 7 0 3.576991 0.000012 0.066557 4 6 0 2.737419 -0.202402 1.100400 5 6 0 1.386401 -0.200450 0.932441 6 6 0 0.825235 0.027443 -0.337118 7 6 0 -0.642303 0.017143 -0.574756 8 14 0 -1.467413 -1.666344 -0.057955 9 6 0 -0.232250 -3.033329 -0.457428 10 6 0 -3.006008 -1.902979 -1.110380 11 6 0 -1.912911 -1.737975 1.770064 12 14 0 -1.458078 1.673221 0.039611 13 6 0 -3.312993 1.588506 -0.238601 14 6 0 -0.719011 3.059171 -0.999291 15 6 0 -1.098698 2.016001 1.855189 16 6 0 5.055845 -0.048170 0.275716 17 1 0 1.375509 0.386768 -2.386164 18 1 0 3.782476 0.350890 -1.954555 19 1 0 3.185666 -0.361749 2.057813 20 1 0 0.760754 -0.361610 1.782092 21 1 0 -0.804766 0.044989 -1.655119 22 1 0 -0.711157 -4.005977 -0.365029 23 1 0 0.623247 -3.032110 0.214410 24 1 0 0.141601 -2.954454 -1.476201 25 1 0 -3.370092 -2.922289 -0.994498 26 1 0 -2.798442 -1.757238 -2.168590 27 1 0 -3.818335 -1.237916 -0.836716 28 1 0 -2.394978 -2.691511 1.978871 29 1 0 -2.611459 -0.958447 2.062244 30 1 0 -1.047325 -1.676069 2.425317 31 1 0 -3.748516 2.564412 -0.031641 32 1 0 -3.805062 0.873914 0.415343 33 1 0 -3.566596 1.334199 -1.264648 34 1 0 -1.133340 4.018494 -0.695761 35 1 0 -0.939999 2.934253 -2.057444 36 1 0 0.360742 3.127085 -0.888582 37 1 0 -0.044296 2.208052 2.032218 38 1 0 -1.421890 1.223049 2.524123 39 1 0 -1.635915 2.915764 2.150429 40 1 0 5.407317 -1.053831 0.099854 41 1 0 5.275443 0.251015 1.288097 42 1 0 5.528628 0.638471 -0.408393 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5576045 0.3068620 0.2454370 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1428.0130506156 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.68072448 A.U. after 13 cycles Convg = 0.2855D-08 -V/T = 2.0050 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000257200 -0.002422995 0.000273799 2 6 0.000145305 0.000838862 0.000358423 3 7 0.000006925 -0.000057836 -0.000248514 4 6 -0.000011161 -0.000376240 0.000123646 5 6 -0.000618731 -0.003804363 -0.000089720 6 6 -0.001307210 0.006085735 0.000916962 7 6 0.002792742 -0.000354457 -0.001283361 8 14 -0.000836951 -0.000209106 -0.000214836 9 6 0.000783898 0.000404147 0.000491244 10 6 -0.000463806 -0.000001449 0.000172788 11 6 -0.000082663 -0.000015609 -0.000060426 12 14 0.000132570 0.000682885 -0.001658139 13 6 -0.000160476 -0.000374647 -0.000179172 14 6 0.000077088 0.000260437 0.000071569 15 6 -0.000396323 0.000471146 0.000382492 16 6 -0.000008833 -0.000013190 0.000076672 17 1 0.000008347 0.000103501 -0.000032680 18 1 -0.000023680 -0.000274345 0.000020051 19 1 -0.000003302 0.000401520 0.000006138 20 1 0.000073561 -0.000070223 -0.000032194 21 1 -0.000127688 -0.001400132 0.000403171 22 1 0.000109491 -0.000046869 -0.000005829 23 1 -0.000409781 0.000226251 -0.000345912 24 1 -0.000113387 0.000040988 -0.000190341 25 1 0.000121170 -0.000077480 -0.000008247 26 1 0.000000978 0.000097273 -0.000077177 27 1 -0.000008075 -0.000042667 0.000086503 28 1 0.000010935 0.000017978 -0.000051295 29 1 -0.000042307 -0.000086535 0.000074876 30 1 0.000175262 -0.000165974 -0.000159606 31 1 -0.000010930 0.000045647 -0.000158970 32 1 0.000021811 0.000031367 0.000053261 33 1 -0.000000666 -0.000047724 -0.000040965 34 1 -0.000058720 -0.000005141 -0.000057862 35 1 0.000096326 0.000107463 0.000059509 36 1 -0.000041845 -0.000090621 0.000324234 37 1 0.000663515 -0.000033432 0.000832019 38 1 -0.000590755 0.000321495 0.000199438 39 1 -0.000124053 -0.000163449 -0.000001139 40 1 -0.000023055 0.000021896 -0.000023850 41 1 -0.000021822 -0.000018639 -0.000000531 42 1 0.000009096 -0.000005468 -0.000006031 ------------------------------------------------------------------- Cartesian Forces: Max 0.006085735 RMS 0.000806815 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000184( 1) 3 N 2 -0.000611( 2) 1 -0.001539( 42) 4 C 3 -0.000507( 3) 2 -0.002070( 43) 1 -0.017411( 82) 0 5 C 4 0.000095( 4) 3 -0.001447( 44) 2 -0.008481( 83) 0 6 C 1 0.000354( 5) 2 -0.000249( 45) 3 -0.017147( 84) 0 7 C 6 0.001350( 6) 1 0.001009( 46) 2 -0.007662( 85) 0 8 Si 7 -0.000143( 7) 6 0.004229( 47) 1 0.000418( 86) 0 9 C 8 0.000375( 8) 7 0.002396( 48) 6 -0.000474( 87) 0 10 C 8 -0.000026( 9) 7 -0.000700( 49) 6 0.000855( 88) 0 11 C 8 0.000108( 10) 7 -0.000553( 50) 6 0.001378( 89) 0 12 Si 7 -0.001111( 11) 6 -0.002218( 51) 1 -0.001457( 90) 0 13 C 12 0.000304( 12) 7 0.000805( 52) 6 -0.000638( 91) 0 14 C 12 -0.000108( 13) 7 -0.001403( 53) 6 -0.000903( 92) 0 15 C 12 -0.000104( 14) 7 -0.004632( 54) 6 0.001681( 93) 0 16 C 3 0.000047( 15) 2 -0.000159( 55) 1 0.000017( 94) 0 17 H 1 0.000008( 16) 2 0.000066( 56) 3 0.000183( 95) 0 18 H 2 0.000029( 17) 1 0.000011( 57) 6 0.000471( 96) 0 19 H 4 0.000001( 18) 3 -0.000011( 58) 2 -0.000725( 97) 0 20 H 5 0.000080( 19) 4 -0.000008( 59) 3 0.000124( 98) 0 21 H 7 -0.000205( 20) 6 -0.000788( 60) 1 -0.002748( 99) 0 22 H 9 -0.000004( 21) 8 -0.000128( 61) 7 -0.000196( 100) 0 23 H 9 -0.000517( 22) 8 0.000522( 62) 7 -0.000158( 101) 0 24 H 9 0.000080( 23) 8 -0.000210( 63) 7 -0.000352( 102) 0 25 H 10 -0.000028( 24) 8 -0.000100( 64) 7 0.000257( 103) 0 26 H 10 0.000001( 25) 8 0.000196( 65) 7 0.000152( 104) 0 27 H 10 -0.000035( 26) 8 -0.000156( 66) 7 0.000092( 105) 0 28 H 11 0.000040( 27) 8 -0.000002( 67) 7 -0.000076( 106) 0 29 H 11 0.000011( 28) 8 -0.000089( 68) 7 -0.000215( 107) 0 30 H 11 -0.000039( 29) 8 0.000498( 69) 7 0.000290( 108) 0 31 H 13 0.000016( 30) 12 0.000339( 70) 7 0.000023( 109) 0 32 H 13 0.000016( 31) 12 -0.000127( 71) 7 -0.000029( 110) 0 33 H 13 -0.000002( 32) 12 0.000087( 72) 7 -0.000088( 111) 0 34 H 14 0.000014( 33) 12 0.000054( 73) 7 -0.000149( 112) 0 35 H 14 -0.000078( 34) 12 -0.000202( 74) 7 -0.000179( 113) 0 36 H 14 0.000331( 35) 12 0.000121( 75) 7 -0.000082( 114) 0 37 H 15 0.000802( 36) 12 0.001282( 76) 7 -0.000604( 115) 0 38 H 15 -0.000298( 37) 12 -0.000979( 77) 7 0.000788( 116) 0 39 H 15 0.000118( 38) 12 -0.000196( 78) 7 -0.000270( 117) 0 40 H 16 0.000015( 39) 3 -0.000060( 79) 2 0.000043( 118) 0 41 H 16 -0.000010( 40) 3 0.000006( 80) 2 -0.000051( 119) 0 42 H 16 -0.000006( 41) 3 -0.000009( 81) 2 0.000018( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.017410965 RMS 0.002613479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 6 out of a maximum of 130 on scan point 13 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 3 4 6 5 Trust test=-1.73D+00 RLast= 3.97D-01 DXMaxT set to 2.00D-01 Eigenvalues --- 0.00277 0.00390 0.00509 0.00591 0.00746 Eigenvalues --- 0.00862 0.01345 0.02088 0.03597 0.04114 Eigenvalues --- 0.05573 0.06805 0.07678 0.07749 0.07857 Eigenvalues --- 0.08014 0.08118 0.08226 0.08281 0.08484 Eigenvalues --- 0.08994 0.09041 0.09203 0.09358 0.09990 Eigenvalues --- 0.10597 0.10700 0.13108 0.13161 0.16143 Eigenvalues --- 0.17042 0.17768 0.17853 0.18324 0.18710 Eigenvalues --- 0.18791 0.19402 0.19645 0.19939 0.20124 Eigenvalues --- 0.20559 0.21131 0.21532 0.21807 0.22376 Eigenvalues --- 0.23113 0.24348 0.26456 0.28168 0.28510 Eigenvalues --- 0.29910 0.30127 0.30265 0.30687 0.31186 Eigenvalues --- 0.31466 0.31718 0.31915 0.32333 0.32568 Eigenvalues --- 0.32998 0.33120 0.33281 0.33685 0.33825 Eigenvalues --- 0.33994 0.34085 0.34216 0.34833 0.35102 Eigenvalues --- 0.35139 0.36050 0.36162 0.36406 0.37620 Eigenvalues --- 0.38104 0.38337 0.38369 0.38406 0.38418 Eigenvalues --- 0.38456 0.38504 0.38528 0.38585 0.38615 Eigenvalues --- 0.38677 0.38760 0.38990 0.39201 0.39289 Eigenvalues --- 0.39475 0.39563 0.39890 0.40291 0.40639 Eigenvalues --- 0.40816 0.41167 0.41247 0.41314 0.41612 Eigenvalues --- 0.42716 0.43796 0.44918 0.46723 0.47272 Eigenvalues --- 0.49215 0.50070 0.51843 0.54422 0.56261 Eigenvalues --- 0.58921 0.61759 0.67897 0.76360 0.83780 Eigenvalues --- 0.98592 2.13828 3.47299 24.156251000.00000 RFO step: Lambda=-7.62857813D-06. Quartic linear search produced a step of -0.93549. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57284 0.00018 0.00164 0.00004 0.00168 2.57452 r2 2.54533 -0.00061 -0.00211 -0.00005 -0.00216 2.54317 r3 2.54565 -0.00051 0.00152 0.00001 0.00153 2.54718 r4 2.57271 0.00010 -0.00119 -0.00001 -0.00120 2.57151 r5 2.65509 0.00035 -0.00166 -0.00008 -0.00174 2.65334 r6 2.80944 0.00135 0.00290 0.00017 0.00306 2.81250 r7 3.67503 -0.00014 -0.00422 0.00001 -0.00421 3.67081 r8 3.56245 0.00038 0.00008 -0.00003 0.00005 3.56250 r9 3.55091 -0.00003 -0.00055 -0.00007 -0.00062 3.55029 r10 3.55814 0.00011 0.00044 0.00000 0.00044 3.55858 r11 3.67673 -0.00111 -0.00076 -0.00018 -0.00095 3.67579 r12 3.54810 0.00030 0.00084 -0.00006 0.00078 3.54889 r13 3.55871 -0.00011 -0.00005 0.00001 -0.00004 3.55867 r14 3.55699 -0.00010 0.00037 -0.00001 0.00037 3.55736 r15 2.82391 0.00005 0.00009 0.00005 0.00015 2.82406 r16 2.01989 0.00001 0.00018 -0.00009 0.00009 2.01998 r17 2.02043 0.00003 -0.00033 -0.00003 -0.00036 2.02007 r18 2.02029 0.00000 0.00036 0.00001 0.00038 2.02066 r19 2.01707 0.00008 0.00050 -0.00005 0.00045 2.01752 r20 2.06522 -0.00020 -0.00039 0.00001 -0.00037 2.06484 r21 2.05619 0.00000 0.00016 0.00001 0.00017 2.05636 r22 2.05559 -0.00052 -0.00144 0.00010 -0.00135 2.05424 r23 2.05614 0.00008 0.00028 -0.00003 0.00025 2.05639 r24 2.05709 -0.00003 -0.00011 0.00002 -0.00009 2.05700 r25 2.05636 0.00000 -0.00004 0.00001 -0.00003 2.05633 r26 2.05022 -0.00003 0.00040 -0.00007 0.00033 2.05055 r27 2.05730 0.00004 -0.00020 0.00001 -0.00019 2.05711 r28 2.05364 0.00001 -0.00037 0.00007 -0.00031 2.05333 r29 2.05488 -0.00004 0.00076 -0.00005 0.00071 2.05559 r30 2.05703 0.00002 -0.00009 0.00000 -0.00009 2.05695 r31 2.05313 0.00002 -0.00043 0.00007 -0.00036 2.05277 r32 2.05430 0.00000 0.00032 -0.00003 0.00029 2.05459 r33 2.05633 0.00001 0.00002 -0.00001 0.00001 2.05634 r34 2.05636 -0.00008 -0.00005 0.00001 -0.00004 2.05632 r35 2.05515 0.00033 0.00071 -0.00005 0.00066 2.05580 r36 2.05276 0.00080 0.00133 -0.00005 0.00128 2.05403 r37 2.05338 -0.00030 -0.00045 0.00010 -0.00035 2.05302 r38 2.05741 0.00012 0.00008 -0.00006 0.00002 2.05743 r39 2.04039 0.00001 -0.00002 0.00001 -0.00001 2.04038 r40 2.03762 -0.00001 0.00062 -0.00002 0.00059 2.03822 r41 2.03793 -0.00001 -0.00057 -0.00003 -0.00060 2.03733 a1 2.11913 -0.00154 0.00004 0.00003 0.00006 2.11919 a2 2.08641 -0.00207 0.00009 -0.00002 0.00007 2.08648 a3 2.12185 -0.00145 -0.00058 0.00002 -0.00055 2.12129 a4 2.10644 -0.00025 0.00030 0.00000 0.00030 2.10673 a5 2.11560 0.00101 0.00335 0.00014 0.00348 2.11908 a6 1.96312 0.00423 0.01294 0.00039 0.01334 1.97645 a7 1.86859 0.00240 0.01691 -0.00032 0.01659 1.88518 a8 1.88345 -0.00070 -0.00880 0.00065 -0.00815 1.87529 a9 1.97286 -0.00055 -0.00981 0.00019 -0.00962 1.96324 a10 1.93640 -0.00222 -0.00337 -0.00114 -0.00451 1.93189 a11 1.90607 0.00081 0.00546 -0.00026 0.00520 1.91127 a12 1.86260 -0.00140 -0.00566 0.00064 -0.00502 1.85758 a13 1.96008 -0.00463 -0.00820 0.00012 -0.00808 1.95200 a14 2.09661 -0.00016 0.00618 0.00040 0.00659 2.10320 a15 2.07763 0.00007 -0.00034 -0.00011 -0.00046 2.07717 a16 2.12771 0.00001 -0.00118 -0.00007 -0.00125 2.12646 a17 2.03574 -0.00001 -0.00081 -0.00003 -0.00084 2.03490 a18 2.07516 -0.00001 0.00038 -0.00005 0.00033 2.07549 a19 1.88030 -0.00079 -0.00502 0.00032 -0.00470 1.87559 a20 1.91965 -0.00013 -0.00371 0.00008 -0.00363 1.91602 a21 1.96449 0.00052 0.00538 -0.00021 0.00517 1.96966 a22 1.95084 -0.00021 -0.00239 0.00022 -0.00217 1.94867 a23 1.90939 -0.00010 0.00284 -0.00013 0.00271 1.91210 a24 1.95153 0.00020 -0.00315 -0.00021 -0.00336 1.94817 a25 1.97643 -0.00016 -0.00039 0.00034 -0.00005 1.97638 a26 1.90107 0.00000 0.00392 -0.00027 0.00365 1.90472 a27 1.96690 -0.00009 0.00039 -0.00014 0.00025 1.96714 a28 1.97635 0.00050 -0.00347 0.00039 -0.00307 1.97327 a29 1.90355 0.00034 0.00148 -0.00003 0.00146 1.90501 a30 1.96918 -0.00013 0.00362 -0.00035 0.00326 1.97245 a31 1.96155 0.00009 -0.00408 0.00030 -0.00378 1.95777 a32 1.92358 0.00005 0.00224 -0.00008 0.00216 1.92573 a33 1.95225 -0.00020 -0.00072 -0.00003 -0.00075 1.95150 a34 1.95999 0.00012 -0.00108 0.00005 -0.00103 1.95897 a35 1.95489 0.00128 0.00724 -0.00127 0.00597 1.96086 a36 1.98682 -0.00098 -0.01027 0.00159 -0.00868 1.97814 a37 1.89427 -0.00020 0.00377 -0.00033 0.00344 1.89770 a38 1.90644 -0.00006 -0.00064 0.00030 -0.00034 1.90610 a39 1.90077 0.00001 0.00116 -0.00011 0.00104 1.90181 a40 1.90132 -0.00001 -0.00088 -0.00011 -0.00099 1.90033 d1 0.00424 -0.01741 -0.00335 0.00006 -0.00329 0.00094 d2 -0.00368 -0.00848 0.00171 0.00027 0.00198 -0.00170 d3 0.00903 -0.01715 -0.00962 0.00053 -0.00909 -0.00006 d4 3.15946 -0.00766 -0.02165 0.00103 -0.02061 3.13884 d6 5.66534 -0.00047 0.06072 -0.00356 0.05716 5.72250 d7 3.61865 0.00085 0.05819 -0.00344 0.05475 3.67340 d8 1.48723 0.00138 0.06288 -0.00320 0.05969 1.54691 d10 3.16927 -0.00064 -0.00196 -0.00277 -0.00473 3.16454 d11 1.09817 -0.00090 -0.00060 -0.00321 -0.00381 1.09436 d12 5.30083 0.00168 0.00661 -0.00450 0.00211 5.30294 d13 3.11054 0.00002 -0.00051 0.00084 0.00032 3.11086 d14 3.14037 0.00018 -0.00253 -0.00006 -0.00259 3.13778 d15 3.14338 0.00047 -0.00140 -0.00002 -0.00141 3.14196 d16 3.14060 -0.00073 -0.00093 0.00040 -0.00053 3.14007 d17 3.14565 0.00012 -0.00085 -0.00004 -0.00089 3.14477 d18 6.40997 -0.00275 -0.01833 0.00126 -0.01706 6.39291 d19 3.32804 -0.00020 -0.05970 0.00130 -0.05840 3.26964 d20 1.24439 -0.00016 -0.06126 0.00148 -0.05979 1.18461 d21 5.40399 -0.00035 -0.06401 0.00146 -0.06255 5.34144 d22 2.93609 0.00026 0.09105 0.00582 0.09687 3.03296 d23 0.87006 0.00015 0.09002 0.00606 0.09608 0.96614 d24 5.02311 0.00009 0.09217 0.00597 0.09814 5.12126 d25 3.11199 -0.00008 0.00182 0.00173 0.00355 3.11553 d26 1.04276 -0.00022 -0.00208 0.00211 0.00003 1.04280 d27 5.18014 0.00029 0.00404 0.00173 0.00577 5.18590 d28 3.28453 0.00002 -0.04249 0.00263 -0.03986 3.24467 d29 1.20968 -0.00003 -0.04632 0.00289 -0.04342 1.16625 d30 5.35700 -0.00009 -0.04555 0.00287 -0.04268 5.31432 d31 3.14898 -0.00015 -0.04658 0.00376 -0.04282 3.10617 d32 1.07009 -0.00018 -0.04709 0.00381 -0.04327 1.02682 d33 5.23220 -0.00008 -0.04567 0.00387 -0.04180 5.19041 d34 1.15400 -0.00060 0.00446 0.00639 0.01085 1.16485 d35 -1.00255 0.00079 0.00937 0.00622 0.01558 -0.98697 d36 3.20714 -0.00027 0.01133 0.00544 0.01677 3.22392 d37 -1.50855 0.00004 -0.15589 -0.01009 -0.16597 -1.67453 d38 2.67356 -0.00005 -0.16012 -0.01039 -0.17051 2.50305 d39 0.59537 0.00002 -0.16056 -0.01037 -0.17092 0.42445 d5 8.37510 0.00042 -0.00075 0.00170 0.00094 8.37605 d9 4.45059 -0.00146 0.00000 0.00000 0.00000 4.45059 Item Value Threshold Converged? Maximum Force 0.017411 0.002500 NO RMS Force 0.002621 0.001667 NO Maximum Displacement 0.170925 0.010000 NO RMS Displacement 0.035147 0.006667 NO Predicted change in Energy=-4.253131D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.362377( 1) 3 3 N 2 1.345788( 2) 1 121.421( 42) 4 4 C 3 1.347910( 3) 2 119.547( 43) 1 0.054( 82) 0 5 5 C 4 1.360786( 4) 3 121.541( 44) 2 -0.097( 83) 0 6 6 C 1 1.404090( 5) 2 120.707( 45) 3 -0.004( 84) 0 7 7 C 6 1.488310( 6) 1 121.414( 46) 2 179.842( 85) 0 8 8 Si 7 1.942511( 7) 6 113.242( 47) 1 479.912( 86) 0 9 9 C 8 1.885193( 8) 7 108.013( 48) 6 327.875( 87) 0 10 10 C 8 1.878732( 9) 7 107.446( 49) 6 210.471( 88) 0 11 11 C 8 1.883117( 10) 7 112.486( 50) 6 88.632( 89) 0 12 12 Si 7 1.945143( 11) 6 110.689( 51) 1 255.000( 90) 0 13 13 C 12 1.877990( 12) 7 109.508( 52) 6 181.315( 91) 0 14 14 C 12 1.883169( 13) 7 106.432( 53) 6 62.702( 92) 0 15 15 C 12 1.882472( 14) 7 111.842( 54) 6 303.836( 93) 0 16 16 C 3 1.494426( 15) 2 120.504( 55) 1 178.239( 94) 0 17 17 H 1 1.068925( 16) 2 119.013( 56) 3 179.781( 95) 0 18 18 H 2 1.068973( 17) 1 121.837( 57) 6 180.021( 96) 0 19 19 H 4 1.069289( 18) 3 116.591( 58) 2 179.913( 97) 0 20 20 H 5 1.067626( 19) 4 118.917( 59) 3 180.182( 98) 0 21 21 H 7 1.092668( 20) 6 107.464( 60) 1 366.287( 99) 0 22 22 H 9 1.088178( 21) 8 109.780( 61) 7 187.337(100) 0 23 23 H 9 1.087058( 22) 8 112.853( 62) 7 67.873(101) 0 24 24 H 9 1.088194( 23) 8 111.651( 63) 7 306.042(102) 0 25 25 H 10 1.088519( 24) 8 109.555( 64) 7 173.776(103) 0 26 26 H 10 1.088163( 25) 8 111.622( 65) 7 55.356(104) 0 27 27 H 10 1.085105( 26) 8 113.238( 66) 7 293.426(105) 0 28 28 H 11 1.088577( 27) 8 109.132( 67) 7 178.507(106) 0 29 29 H 11 1.086577( 28) 8 112.709( 68) 7 59.748(107) 0 30 30 H 11 1.087771( 29) 8 113.060( 69) 7 297.130(108) 0 31 31 H 13 1.088488( 30) 12 109.149( 70) 7 185.906(109) 0 32 32 H 13 1.086280( 31) 12 113.013( 71) 7 66.821(110) 0 33 33 H 13 1.087243( 32) 12 112.172( 72) 7 304.488(111) 0 34 34 H 14 1.088170( 33) 12 110.336( 73) 7 177.970(112) 0 35 35 H 14 1.088155( 34) 12 111.813( 74) 7 58.832(113) 0 36 36 H 14 1.087884( 35) 12 112.241( 75) 7 297.388(114) 0 37 37 H 15 1.086948( 36) 12 112.349( 76) 7 66.741(115) 0 38 38 H 15 1.086414( 37) 12 113.339( 77) 7 -56.549(116) 0 39 39 H 15 1.088744( 38) 12 108.730( 78) 7 184.717(117) 0 40 40 H 16 1.079723( 39) 3 109.211( 79) 2 -95.943(118) 0 41 41 H 16 1.078577( 40) 3 108.966( 80) 2 143.414(119) 0 42 42 H 16 1.078109( 41) 3 108.881( 81) 2 24.319(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.362377 3 7 0 1.148443 0.000000 2.063963 4 6 0 2.326980 0.001107 1.409813 5 6 0 2.386541 0.000261 0.050331 6 6 0 1.207225 0.000077 -0.716991 7 6 0 1.225605 -0.003416 -2.205183 8 14 0 2.122792 1.543214 -2.964352 9 6 0 1.845833 3.004601 -1.806081 10 6 0 1.308883 1.911556 -4.617081 11 6 0 3.972018 1.265795 -3.186909 12 14 0 1.707612 -1.762016 -2.882366 13 6 0 1.759980 -1.718620 -4.759124 14 6 0 0.356517 -2.942133 -2.309485 15 6 0 3.360654 -2.347211 -2.197752 16 6 0 1.124855 0.039565 3.557679 17 1 0 -0.934775 -0.003566 -0.518443 18 1 0 -0.908145 -0.000394 1.926271 19 1 0 3.209513 0.002508 2.013561 20 1 0 3.342758 -0.001769 -0.424506 21 1 0 0.193531 0.108395 -2.546129 22 1 0 2.224576 3.915482 -2.265408 23 1 0 2.355493 2.890209 -0.852742 24 1 0 0.788169 3.162260 -1.604444 25 1 0 1.710825 2.838285 -5.022653 26 1 0 0.234281 2.047802 -4.513313 27 1 0 1.475742 1.137063 -5.358546 28 1 0 4.414007 2.152304 -3.638292 29 1 0 4.194644 0.429565 -3.844029 30 1 0 4.494014 1.099259 -2.247211 31 1 0 1.926396 -2.726478 -5.135070 32 1 0 2.561107 -1.096123 -5.147321 33 1 0 0.824624 -1.367122 -5.187674 34 1 0 0.545814 -3.945261 -2.686333 35 1 0 -0.623773 -2.642138 -2.674337 36 1 0 0.303153 -3.011712 -1.225140 37 1 0 3.322483 -2.532357 -1.127369 38 1 0 4.177200 -1.659028 -2.397632 39 1 0 3.620231 -3.292593 -2.671289 40 1 0 1.241038 1.060961 3.887914 41 1 0 1.928420 -0.571603 3.937265 42 1 0 0.183272 -0.356594 3.902350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362377 0.000000 3 N 2.361962 1.345788 0.000000 4 C 2.720737 2.327463 1.347910 0.000000 5 C 2.387072 2.723425 2.363810 1.360786 0.000000 6 C 1.404090 2.404405 2.781575 2.403570 1.406972 7 C 2.522886 3.772215 4.269845 3.779053 2.536756 8 Si 3.959185 5.060469 5.349282 4.642533 3.396849 9 C 3.961900 4.740659 4.948860 4.426562 3.572771 10 C 5.165719 6.412576 6.950981 6.403888 5.157435 11 C 5.247433 6.170508 6.094790 5.043355 3.820345 12 Si 3.785323 4.902905 5.280487 4.681348 3.488163 13 C 5.357280 6.597269 7.062730 6.429209 5.145677 14 C 3.757255 4.718667 5.330135 5.136006 4.283388 15 C 4.651184 5.429357 5.344670 4.426918 3.393140 16 C 3.731481 2.467026 1.494426 2.461689 3.727585 17 H 1.068925 2.100309 3.317926 3.789094 3.369667 18 H 2.129612 1.068973 2.061193 3.276090 3.791320 19 H 3.788853 3.274908 2.061688 1.069289 2.128746 20 H 3.369605 3.790381 3.317755 2.096793 1.067626 21 H 2.555773 3.914795 4.709199 4.495841 3.400381 22 H 5.041013 5.782781 5.935698 5.370295 4.551685 23 H 3.824764 4.336866 4.279888 3.669724 3.027921 24 H 3.632539 4.407168 4.856635 4.631045 3.910411 25 H 6.017461 7.193844 7.654559 7.057326 5.852021 26 H 4.961691 6.226726 6.949083 6.606949 5.445319 27 H 5.673160 6.974348 7.516228 6.915612 5.601592 28 H 6.111713 7.008749 6.914625 5.870834 4.727351 29 H 5.705797 6.699718 6.660948 5.592370 4.315041 30 H 5.143393 5.868020 5.566636 4.390422 3.305744 31 H 6.124837 7.304896 7.737246 7.101808 5.876668 32 H 5.852835 7.080743 7.429652 6.652423 5.314896 33 H 5.427798 6.741824 7.386483 6.903329 5.634361 34 H 4.804100 5.679353 6.204318 5.960267 5.142446 35 H 3.810782 4.864673 5.707287 5.689812 4.844386 36 H 3.265467 3.982154 4.539066 4.485078 3.878055 37 H 4.326973 4.863185 4.617780 3.721124 2.945696 38 H 5.094116 5.859952 5.641948 4.547087 3.457199 39 H 5.575215 6.341743 6.274832 5.401513 4.446582 40 H 4.216834 3.007350 2.112110 2.905778 4.142983 41 H 4.421266 3.267351 2.108164 2.621996 3.955396 42 H 3.922892 2.571422 2.106747 3.306989 4.451942 6 7 8 9 10 6 C 0.000000 7 C 1.488310 0.000000 8 Si 2.875790 1.942511 0.000000 9 C 3.259003 3.097117 1.885193 0.000000 10 C 4.344512 3.080796 1.878732 3.063459 0.000000 11 C 3.917476 3.180796 1.883117 3.074215 3.091066 12 Si 2.836231 1.945143 3.332213 4.888572 4.082077 13 C 4.426997 3.122514 3.740642 5.571055 3.660854 14 C 3.452005 3.066308 4.864866 6.151026 5.458049 15 C 3.512787 3.170468 4.153961 5.575840 5.310369 16 C 4.275646 5.763903 6.767107 6.170994 8.388380 17 H 2.151185 2.740864 4.209955 4.294049 5.049805 18 H 3.385502 4.649926 5.957139 5.526738 7.168418 19 H 3.386013 4.661945 5.323003 5.045974 7.156974 20 H 2.155471 2.766433 3.213426 3.631500 5.037375 21 H 2.094052 1.092668 2.440423 3.415521 2.963822 22 H 4.331627 4.044667 2.475184 1.088178 3.222511 23 H 3.112846 3.388039 2.515441 1.087058 4.027829 24 H 3.310979 3.251729 2.500376 1.088194 3.303238 25 H 5.181483 4.030986 2.466481 3.223698 1.088519 26 H 4.421749 3.243098 2.494066 3.292669 1.088163 27 H 4.786321 3.362582 2.513125 4.030469 1.085105 28 H 4.842472 4.106925 2.464721 3.267863 3.264626 29 H 4.345975 3.418842 2.511297 4.037444 3.334895 30 H 3.788504 3.449660 2.516760 3.292080 4.052304 31 H 5.241253 4.060839 4.793836 6.628268 4.707547 32 H 4.760512 3.410828 3.453053 5.337738 3.300812 33 H 4.690695 3.303896 3.885673 5.620498 3.363007 34 H 4.458864 4.028866 5.717300 7.124990 6.213886 35 H 3.763649 3.256248 5.014469 6.224024 5.314653 36 H 3.185347 3.295640 5.204162 6.238059 6.062617 37 H 3.325050 3.457474 4.628612 5.770534 5.998420 38 H 3.794462 3.389690 3.846572 5.247347 5.089427 39 H 4.525876 4.095140 5.070822 6.599373 6.017608 40 H 4.725650 6.185384 6.925577 6.046908 8.547693 41 H 4.744369 6.208579 7.220980 6.766246 8.928983 42 H 4.744892 6.205897 7.383943 6.829928 8.887756 11 12 13 14 15 11 C 0.000000 12 Si 3.793141 0.000000 13 C 4.033820 1.877990 0.000000 14 C 5.616794 1.883169 3.076918 0.000000 15 C 3.795525 1.882472 3.085111 3.064516 0.000000 16 C 7.422900 6.712636 8.524308 6.626046 6.619705 17 H 5.727880 3.957586 5.309095 3.675655 5.173342 18 H 7.180796 5.750520 7.400385 5.309879 6.382614 19 H 5.405756 5.416582 7.136715 5.958122 4.824851 20 H 3.103797 3.437041 4.923584 4.595271 2.940378 21 H 4.003391 2.429801 3.269418 3.064031 4.022691 22 H 3.305081 5.734272 6.178801 7.107634 6.365263 23 H 3.271118 5.116867 6.070895 6.335157 5.499998 24 H 4.029599 5.169812 5.892318 6.160115 6.109335 25 H 3.309937 5.073816 4.564784 6.527532 6.131181 26 H 4.042470 4.398341 4.071133 5.456304 5.869598 27 H 3.311190 3.819671 2.931727 5.214334 5.067907 28 H 1.088577 4.818496 4.825368 6.646972 4.840490 29 H 1.086577 3.451544 3.373379 5.334266 3.334105 30 H 1.087771 4.044052 4.661019 5.784083 3.628376 31 H 4.890618 2.460229 1.088488 3.239593 3.290711 32 H 3.378245 2.510356 1.086280 4.039961 3.302189 33 H 4.565238 2.500011 1.087243 3.314175 4.041245 34 H 6.256561 2.480879 3.275453 1.088170 3.273500 35 H 6.054416 2.500648 3.298711 1.088155 4.023652 36 H 5.967091 2.506121 4.035279 1.087884 3.276561 37 H 4.369160 2.506242 4.036487 3.219048 1.086948 38 H 3.036387 2.518817 3.379814 4.031346 1.086414 39 H 4.600925 2.458725 3.208890 3.302356 1.088744 40 H 7.586391 7.350074 9.097618 7.430672 7.289976 41 H 7.635848 6.926270 8.773323 6.863831 6.545419 42 H 8.200264 7.094448 8.908550 6.730670 7.160277 16 17 18 19 20 16 C 0.000000 17 H 4.567134 0.000000 18 H 2.606949 2.444860 0.000000 19 H 2.594508 4.856563 4.118584 0.000000 20 H 4.558355 4.278565 4.857605 2.441710 0.000000 21 H 6.174834 2.323170 4.607372 5.467919 3.798822 22 H 7.080993 5.328445 6.535916 5.881415 4.470358 23 H 5.393742 4.394491 5.170089 4.157386 3.085711 24 H 6.042524 3.764358 5.034462 5.379304 4.234296 25 H 9.044242 5.946699 7.950135 7.732789 5.645536 26 H 8.364631 4.640452 6.853356 7.458909 5.530074 27 H 8.990367 5.526140 7.748889 7.657751 5.396984 28 H 8.189273 6.556730 7.995234 6.165702 4.014477 29 H 8.022530 6.128464 7.714900 5.955185 3.550337 30 H 6.794920 5.803156 6.914515 4.583338 2.420725 31 H 9.157366 6.075673 8.082616 7.758652 5.623125 32 H 8.895484 5.902660 7.954372 7.273628 4.910557 33 H 8.862850 5.172668 7.448399 7.708526 5.558143 34 H 7.429793 4.735911 6.241160 6.690977 5.337592 35 H 7.006230 3.421500 5.312746 6.607921 5.269407 36 H 5.732438 3.328787 4.524010 5.293547 4.352008 37 H 5.778758 4.988971 5.799463 4.037790 2.626463 38 H 6.904185 5.692468 6.878076 4.812042 2.708510 39 H 7.492011 6.016687 7.244468 5.742317 3.994314 40 H 1.079723 5.028257 3.097339 2.916919 4.913613 41 H 1.078577 5.326714 3.523703 2.381478 4.620618 42 H 1.078109 4.573627 2.285379 3.585333 5.369352 21 22 23 24 25 21 H 0.000000 22 H 4.324102 0.000000 23 H 3.908980 1.750414 0.000000 24 H 3.250608 1.751423 1.759424 0.000000 25 H 3.985932 3.004446 4.219770 3.555335 0.000000 26 H 2.762748 3.535899 4.313812 3.163910 1.750563 27 H 3.257593 4.224674 4.914240 4.320586 1.749928 28 H 4.814852 3.128452 3.541367 4.278229 3.113554 29 H 4.218602 4.304047 4.287779 4.907895 3.655194 30 H 4.423270 3.616876 3.118545 4.289803 4.298073 31 H 4.212119 7.241513 7.075990 6.959750 5.570072 32 H 3.717860 5.790929 5.863151 5.816280 4.027170 33 H 3.090824 6.197210 6.265785 5.775479 4.300934 34 H 4.071350 8.049018 7.304837 7.193474 7.268573 35 H 2.872256 7.161193 6.542254 6.068713 6.403122 36 H 3.389999 7.263610 6.259668 6.204598 7.115133 37 H 4.333220 6.638913 5.514954 6.251321 6.827480 38 H 4.360671 5.908078 5.138177 5.946385 5.761907 39 H 4.829561 7.353158 6.567626 7.129085 6.838305 40 H 6.587986 6.854124 5.202113 5.898013 9.098231 41 H 6.745861 7.661253 5.925428 6.778824 9.589308 42 H 6.465230 7.775525 6.153955 6.563004 9.601893 26 27 28 29 30 26 H 0.000000 27 H 1.756442 0.000000 28 H 4.271614 3.552941 0.000000 29 H 4.330255 3.191668 1.748793 0.000000 30 H 4.917345 4.334952 1.746543 1.757253 0.000000 31 H 5.103292 3.896149 5.677241 4.095405 5.437707 32 H 3.962367 2.491938 4.032702 2.587419 4.119038 33 H 3.530577 2.593085 5.260286 4.048518 5.309782 34 H 6.273095 5.816830 7.283505 5.813203 6.420927 35 H 5.110149 5.088742 7.021047 5.832725 6.353914 36 H 6.034526 5.972633 7.027765 5.817617 5.958862 37 H 6.479157 5.897284 5.426068 4.112650 3.976829 38 H 5.810620 4.887025 4.015167 2.540589 2.780494 39 H 6.586162 5.607319 5.586777 3.944582 4.497967 40 H 8.518688 9.249752 8.240300 8.300927 6.944284 41 H 9.007978 9.462376 8.425371 8.166189 6.900855 42 H 8.752549 9.469197 9.003054 8.758741 7.649779 31 32 33 34 35 31 H 0.000000 32 H 1.749590 0.000000 33 H 1.750577 1.757966 0.000000 34 H 3.063944 4.270300 3.602950 0.000000 35 H 3.544810 4.318480 3.168656 1.751059 0.000000 36 H 4.243092 4.914402 4.321838 1.750852 1.759531 37 H 4.248342 4.336182 4.907459 3.483756 4.240059 38 H 3.701234 3.238735 4.371419 4.300834 4.908402 39 H 3.042988 3.475191 4.225523 3.142967 4.293561 40 H 9.809621 9.382488 9.404004 8.292546 7.762319 41 H 9.324739 9.121684 9.225819 7.560768 7.383365 42 H 9.504199 9.386030 9.168481 7.511372 7.009126 36 37 38 39 40 36 H 0.000000 37 H 3.058709 0.000000 38 H 4.267638 1.762615 0.000000 39 H 3.629497 1.746511 1.747466 0.000000 40 H 6.603758 6.511330 7.451677 8.224180 0.000000 41 H 5.936838 5.607004 6.809584 7.344317 1.772060 42 H 5.775394 6.315590 7.572158 7.977814 1.768768 41 42 41 H 0.000000 42 H 1.758690 0.000000 Interatomic angles: C1-C2-N3=121.4208 C2-N3-C4=119.5465 N3-C4-C5=121.5412 C2-C1-C6=120.7068 C1-C6-C7=121.4143 C6-C7-Si8=113.2425 C7-Si8-C9=108.0131 C7-Si8-C10=107.4465 C9-Si8-C10=108.9574 C7-Si8-C11=112.4855 C9-Si8-C11=109.3346 C10-Si8-C11=110.5082 C6-C7-Si12=110.689 Si8-C7-Si12=117.991 C7-Si12-C13=109.5075 C7-Si12-C14=106.4317 C13-Si12-C14=109.7855 C7-Si12-C15=111.8415 C13-Si12-C15=110.2512 C14-Si12-C15=108.9397 C2-N3-C16=120.5043 C4-N3-C16=119.9243 C2-C1-H17=119.0133 C6-C1-H17=120.2795 C1-C2-H18=121.8374 N3-C2-H18=116.7418 N3-C4-H19=116.5911 C5-C4-H19=121.8677 C4-C5-H20=118.9167 C6-C7-H21=107.4636 Si8-C7-H21=103.4641 Si12-C7-H21=102.5883 Si8-C9-H22=109.7801 Si8-C9-H23=112.8533 H22-C9-H23=107.1627 Si8-C9-H24=111.6507 H22-C9-H24=107.1711 H23-C9-H24=107.9649 Si8-C10-H25=109.5554 Si8-C10-H26=111.6221 H25-C10-H26=107.0728 Si8-C10-H27=113.2384 H25-C10-H27=107.2347 H26-C10-H27=107.8414 Si8-C11-H28=109.1322 Si8-C11-H29=112.709 H28-C11-H29=107.0248 Si8-C11-H30=113.0602 H28-C11-H30=106.7411 H29-C11-H30=107.836 Si12-C13-H31=109.1489 Si12-C13-H32=113.0128 H31-C13-H32=107.123 Si12-C13-H33=112.1718 H31-C13-H33=107.1418 H32-C13-H33=107.9595 Si12-C14-H34=110.3363 Si12-C14-H35=111.8126 H34-C14-H35=107.1422 Si12-C14-H36=112.2405 H34-C14-H36=107.1432 H35-C14-H36=107.9174 Si12-C15-H37=112.3492 Si12-C15-H38=113.3389 H37-C15-H38=108.3892 Si12-C15-H39=108.7303 H37-C15-H39=106.7847 H38-C15-H39=106.907 N3-C16-H40=109.2113 N3-C16-H41=108.9658 H40-C16-H41=110.3789 N3-C16-H42=108.881 H40-C16-H42=110.1088 H41-C16-H42=109.2656 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.738139 0.149244 -1.404077 2 6 0 3.081280 0.131000 -1.176684 3 7 0 3.581067 -0.043227 0.060654 4 6 0 2.739242 -0.204713 1.100901 5 6 0 1.388993 -0.194220 0.932211 6 6 0 0.829555 -0.014499 -0.346186 7 6 0 -0.640735 0.006248 -0.576148 8 14 0 -1.522249 -1.642833 -0.050018 9 6 0 -0.318134 -3.064717 -0.336904 10 6 0 -3.011634 -1.868378 -1.172736 11 6 0 -2.053674 -1.630742 1.756518 12 14 0 -1.408053 1.686369 0.033768 13 6 0 -3.266591 1.661043 -0.234635 14 6 0 -0.630360 3.040406 -1.018896 15 6 0 -1.015688 2.019030 1.844593 16 6 0 5.058066 -0.098997 0.281273 17 1 0 1.383169 0.293880 -2.401913 18 1 0 3.788951 0.254181 -1.968348 19 1 0 3.187018 -0.340851 2.062329 20 1 0 0.761063 -0.323094 1.785980 21 1 0 -0.803199 0.048300 -1.655852 22 1 0 -0.824338 -4.014292 -0.175057 23 1 0 0.535340 -3.037435 0.335801 24 1 0 0.059099 -3.071627 -1.357597 25 1 0 -3.468546 -2.837687 -0.981566 26 1 0 -2.728292 -1.850357 -2.223209 27 1 0 -3.778948 -1.115993 -1.022410 28 1 0 -2.562880 -2.565385 1.984886 29 1 0 -2.747825 -0.826400 1.984194 30 1 0 -1.216279 -1.553450 2.446475 31 1 0 -3.676015 2.639524 0.009812 32 1 0 -3.776387 0.935263 0.392546 33 1 0 -3.528972 1.453202 -1.269070 34 1 0 -1.044445 4.010935 -0.752961 35 1 0 -0.822996 2.889127 -2.079126 36 1 0 0.446834 3.102397 -0.879962 37 1 0 0.043944 2.193387 2.012629 38 1 0 -1.341686 1.223515 2.508804 39 1 0 -1.536210 2.923623 2.154643 40 1 0 5.375352 -1.130822 0.302909 41 1 0 5.291367 0.385373 1.216306 42 1 0 5.550885 0.423551 -0.522713 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5596295 0.3061451 0.2455868 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1428.3291607325 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.68116363 A.U. after 12 cycles Convg = 0.7177D-08 -V/T = 2.0050 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000030388 -0.000226035 0.000027428 2 6 0.000018987 0.000015590 0.000002555 3 7 -0.000030663 0.000044042 -0.000000301 4 6 0.000007091 -0.000013581 -0.000004180 5 6 -0.000007202 -0.000152381 -0.000019051 6 6 -0.000471916 0.000181823 -0.000057283 7 6 0.000473711 -0.000005009 0.000105244 8 14 -0.000078466 0.000046293 -0.000029390 9 6 0.000054036 -0.000016890 0.000050573 10 6 -0.000009673 -0.000027188 -0.000000661 11 6 0.000002285 -0.000007667 -0.000046647 12 14 -0.000005067 -0.000004703 -0.000138678 13 6 -0.000038185 0.000006014 -0.000014720 14 6 0.000040056 0.000017108 0.000049886 15 6 0.000044907 0.000134528 0.000000888 16 6 0.000008761 -0.000011422 0.000001436 17 1 0.000016290 0.000065801 0.000024376 18 1 -0.000002401 -0.000008359 -0.000004842 19 1 0.000001130 0.000022832 0.000001273 20 1 0.000022793 -0.000015987 -0.000012710 21 1 0.000000803 0.000005688 0.000020195 22 1 0.000030675 -0.000009046 -0.000001225 23 1 -0.000039857 0.000079276 -0.000030081 24 1 -0.000020187 -0.000006111 -0.000017323 25 1 0.000011951 -0.000010372 -0.000009056 26 1 0.000004122 0.000020046 0.000006215 27 1 -0.000026940 -0.000019043 -0.000001638 28 1 -0.000000768 0.000010313 0.000019257 29 1 0.000009985 0.000024148 0.000003373 30 1 -0.000003399 -0.000012059 0.000007269 31 1 -0.000017943 -0.000001707 -0.000001858 32 1 -0.000004086 -0.000017363 -0.000013915 33 1 -0.000000951 0.000018371 -0.000002308 34 1 0.000013047 -0.000001078 0.000015047 35 1 0.000005966 -0.000003969 -0.000016267 36 1 0.000005723 0.000019502 0.000033362 37 1 0.000048963 0.000006631 0.000032507 38 1 -0.000066684 -0.000076480 0.000020198 39 1 -0.000035230 -0.000064448 0.000000961 40 1 0.000010608 -0.000006804 -0.000001879 41 1 0.000000768 -0.000012436 0.000006451 42 1 -0.000003428 0.000012138 -0.000004483 ------------------------------------------------------------------- Cartesian Forces: Max 0.000473711 RMS 0.000073623 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000036( 1) 3 N 2 -0.000009( 2) 1 -0.000133( 42) 4 C 3 0.000038( 3) 2 -0.000013( 43) 1 -0.000761( 82) 0 5 C 4 0.000033( 4) 3 0.000033( 44) 2 -0.000368( 83) 0 6 C 1 -0.000055( 5) 2 -0.000218( 45) 3 -0.000834( 84) 0 7 C 6 -0.000037( 6) 1 0.000353( 46) 2 -0.000381( 85) 0 8 Si 7 0.000046( 7) 6 0.000426( 47) 1 -0.000287( 86) 0 9 C 8 0.000034( 8) 7 0.000226( 48) 6 -0.000133( 87) 0 10 C 8 0.000006( 9) 7 -0.000153( 49) 6 0.000024( 88) 0 11 C 8 0.000008( 10) 7 0.000093( 50) 6 0.000025( 89) 0 12 Si 7 -0.000019( 11) 6 -0.000154( 51) 1 0.000106( 90) 0 13 C 12 0.000031( 12) 7 -0.000064( 52) 6 -0.000200( 91) 0 14 C 12 -0.000041( 13) 7 -0.000124( 53) 6 -0.000329( 92) 0 15 C 12 0.000013( 14) 7 -0.000002( 54) 6 0.000053( 93) 0 16 C 3 0.000001( 15) 2 0.000037( 55) 1 0.000009( 94) 0 17 H 1 -0.000026( 16) 2 -0.000027( 56) 3 0.000116( 95) 0 18 H 2 -0.000001( 17) 1 -0.000011( 57) 6 0.000014( 96) 0 19 H 4 0.000002( 18) 3 -0.000001( 58) 2 -0.000041( 97) 0 20 H 5 0.000026( 19) 4 0.000003( 59) 3 0.000028( 98) 0 21 H 7 -0.000006( 20) 6 -0.000040( 60) 1 0.000011( 99) 0 22 H 9 0.000004( 21) 8 -0.000029( 61) 7 -0.000055( 100) 0 23 H 9 -0.000053( 22) 8 0.000155( 62) 7 0.000028( 101) 0 24 H 9 0.000016( 23) 8 -0.000040( 63) 7 -0.000021( 102) 0 25 H 10 -0.000001( 24) 8 0.000002( 64) 7 0.000035( 103) 0 26 H 10 -0.000001( 25) 8 -0.000007( 65) 7 0.000040( 104) 0 27 H 10 0.000011( 26) 8 0.000012( 66) 7 0.000058( 105) 0 28 H 11 0.000000( 27) 8 -0.000010( 67) 7 0.000041( 106) 0 29 H 11 -0.000019( 28) 8 0.000029( 68) 7 0.000023( 107) 0 30 H 11 0.000006( 29) 8 -0.000011( 69) 7 0.000022( 108) 0 31 H 13 -0.000001( 30) 12 0.000003( 70) 7 0.000035( 109) 0 32 H 13 -0.000008( 31) 12 0.000037( 71) 7 0.000021( 110) 0 33 H 13 0.000008( 32) 12 0.000000( 72) 7 0.000032( 111) 0 34 H 14 -0.000002( 33) 12 -0.000008( 73) 7 0.000038( 112) 0 35 H 14 -0.000001( 34) 12 -0.000014( 74) 7 0.000031( 113) 0 36 H 14 0.000032( 35) 12 -0.000040( 75) 7 0.000022( 114) 0 37 H 15 0.000029( 36) 12 0.000093( 76) 7 -0.000047( 115) 0 38 H 15 -0.000102( 37) 12 0.000029( 77) 7 -0.000012( 116) 0 39 H 15 0.000047( 38) 12 -0.000056( 78) 7 -0.000096( 117) 0 40 H 16 -0.000006( 39) 3 -0.000001( 79) 2 -0.000022( 118) 0 41 H 16 0.000010( 40) 3 0.000006( 80) 2 -0.000018( 119) 0 42 H 16 -0.000003( 41) 3 -0.000007( 81) 2 -0.000024( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.000834469 RMS 0.000142859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 7 out of a maximum of 130 on scan point 13 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 3 4 6 5 7 Trust test= 1.55D-01 RLast= 2.65D-02 DXMaxT set to 1.00D-01 Eigenvalues --- 0.00120 0.00326 0.00509 0.00697 0.00753 Eigenvalues --- 0.00887 0.01389 0.02232 0.03596 0.04114 Eigenvalues --- 0.05464 0.06839 0.07681 0.07749 0.07859 Eigenvalues --- 0.08007 0.08118 0.08225 0.08282 0.08502 Eigenvalues --- 0.09015 0.09037 0.09193 0.09350 0.10020 Eigenvalues --- 0.10606 0.10687 0.13104 0.13125 0.16144 Eigenvalues --- 0.17055 0.17770 0.17857 0.18324 0.18712 Eigenvalues --- 0.18795 0.19405 0.19646 0.19939 0.20129 Eigenvalues --- 0.20558 0.21133 0.21551 0.21807 0.22380 Eigenvalues --- 0.23113 0.24347 0.26462 0.28168 0.28522 Eigenvalues --- 0.29911 0.30126 0.30264 0.30687 0.31188 Eigenvalues --- 0.31466 0.31718 0.31948 0.32335 0.32568 Eigenvalues --- 0.33033 0.33120 0.33284 0.33686 0.33818 Eigenvalues --- 0.33995 0.34077 0.34215 0.34827 0.35101 Eigenvalues --- 0.35139 0.36042 0.36164 0.36408 0.37620 Eigenvalues --- 0.38104 0.38337 0.38368 0.38406 0.38418 Eigenvalues --- 0.38456 0.38504 0.38528 0.38585 0.38615 Eigenvalues --- 0.38677 0.38760 0.38991 0.39201 0.39289 Eigenvalues --- 0.39473 0.39563 0.39887 0.40291 0.40639 Eigenvalues --- 0.40816 0.41167 0.41247 0.41314 0.41612 Eigenvalues --- 0.42703 0.43798 0.44921 0.46728 0.47272 Eigenvalues --- 0.49216 0.50082 0.51844 0.54436 0.56260 Eigenvalues --- 0.58924 0.61758 0.67911 0.76332 0.83715 Eigenvalues --- 0.98591 2.14095 3.47298 24.156251000.00000 RFO step: Lambda=-5.78236493D-06. Quartic linear search produced a step of -0.09240. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57452 -0.00004 0.00001 0.00008 0.00008 2.57460 r2 2.54317 -0.00001 -0.00001 -0.00011 -0.00012 2.54305 r3 2.54718 0.00004 0.00001 0.00012 0.00013 2.54731 r4 2.57151 0.00003 -0.00001 -0.00009 -0.00010 2.57141 r5 2.65334 -0.00005 0.00000 -0.00011 -0.00012 2.65323 r6 2.81250 -0.00004 0.00000 -0.00024 -0.00024 2.81226 r7 3.67081 0.00005 -0.00003 -0.00013 -0.00015 3.67066 r8 3.56250 0.00003 0.00000 -0.00005 -0.00004 3.56246 r9 3.55029 0.00001 0.00000 -0.00004 -0.00004 3.55025 r10 3.55858 0.00001 0.00000 -0.00002 -0.00002 3.55856 r11 3.67579 -0.00002 0.00001 -0.00004 -0.00003 3.67576 r12 3.54889 0.00003 0.00001 0.00001 0.00002 3.54891 r13 3.55867 -0.00004 0.00000 0.00000 0.00000 3.55868 r14 3.55736 0.00001 0.00000 -0.00009 -0.00009 3.55727 r15 2.82406 0.00000 0.00000 0.00000 0.00000 2.82405 r16 2.01998 -0.00003 0.00001 0.00003 0.00004 2.02001 r17 2.02007 0.00000 0.00000 -0.00002 -0.00002 2.02005 r18 2.02066 0.00000 0.00000 0.00002 0.00002 2.02069 r19 2.01752 0.00003 0.00001 0.00006 0.00007 2.01759 r20 2.06484 -0.00001 0.00000 0.00001 0.00001 2.06485 r21 2.05636 0.00000 0.00000 0.00002 0.00002 2.05637 r22 2.05424 -0.00005 -0.00002 -0.00007 -0.00008 2.05416 r23 2.05639 0.00002 0.00000 0.00001 0.00001 2.05640 r24 2.05700 0.00000 0.00000 -0.00001 -0.00001 2.05699 r25 2.05633 0.00000 0.00000 0.00000 0.00000 2.05633 r26 2.05055 0.00001 0.00001 0.00003 0.00004 2.05059 r27 2.05711 0.00000 0.00000 -0.00001 -0.00001 2.05710 r28 2.05333 -0.00002 -0.00001 0.00004 0.00003 2.05336 r29 2.05559 0.00001 0.00001 -0.00002 -0.00001 2.05557 r30 2.05695 0.00000 0.00000 -0.00001 -0.00001 2.05693 r31 2.05277 -0.00001 -0.00001 0.00006 0.00005 2.05283 r32 2.05459 0.00001 0.00001 0.00000 0.00001 2.05460 r33 2.05634 0.00000 0.00000 0.00001 0.00001 2.05636 r34 2.05632 0.00000 0.00000 -0.00001 -0.00001 2.05631 r35 2.05580 0.00003 0.00001 0.00002 0.00003 2.05584 r36 2.05403 0.00003 0.00001 0.00009 0.00010 2.05414 r37 2.05302 -0.00010 -0.00001 -0.00021 -0.00022 2.05280 r38 2.05743 0.00005 0.00001 0.00011 0.00011 2.05754 r39 2.04038 -0.00001 0.00000 -0.00001 -0.00001 2.04037 r40 2.03822 0.00001 0.00001 0.00005 0.00005 2.03827 r41 2.03733 0.00000 0.00000 -0.00004 -0.00004 2.03729 a1 2.11919 -0.00013 0.00000 0.00003 0.00003 2.11922 a2 2.08648 -0.00001 0.00000 0.00000 0.00000 2.08648 a3 2.12129 0.00003 -0.00001 -0.00004 -0.00005 2.12125 a4 2.10673 -0.00022 0.00000 -0.00002 -0.00002 2.10671 a5 2.11908 0.00035 0.00001 0.00052 0.00052 2.11960 a6 1.97645 0.00043 0.00005 0.00091 0.00096 1.97741 a7 1.88518 0.00023 0.00014 0.00047 0.00061 1.88579 a8 1.87529 -0.00015 -0.00012 -0.00053 -0.00064 1.87465 a9 1.96324 0.00009 -0.00008 -0.00010 -0.00018 1.96307 a10 1.93189 -0.00015 0.00008 -0.00040 -0.00032 1.93157 a11 1.91127 -0.00006 0.00006 -0.00030 -0.00025 1.91102 a12 1.85758 -0.00012 -0.00010 -0.00008 -0.00017 1.85741 a13 1.95200 0.00000 -0.00006 0.00002 -0.00004 1.95196 a14 2.10320 0.00004 0.00000 0.00045 0.00046 2.10365 a15 2.07717 -0.00003 0.00001 0.00001 0.00002 2.07719 a16 2.12646 -0.00001 0.00000 -0.00010 -0.00010 2.12637 a17 2.03490 0.00000 0.00000 -0.00006 -0.00006 2.03484 a18 2.07549 0.00000 0.00001 0.00009 0.00010 2.07559 a19 1.87559 -0.00004 -0.00006 -0.00024 -0.00030 1.87529 a20 1.91602 -0.00003 -0.00003 -0.00021 -0.00024 1.91578 a21 1.96966 0.00016 0.00005 0.00031 0.00036 1.97003 a22 1.94867 -0.00004 -0.00004 -0.00009 -0.00012 1.94855 a23 1.91210 0.00000 0.00003 0.00013 0.00016 1.91226 a24 1.94817 -0.00001 0.00000 -0.00006 -0.00006 1.94811 a25 1.97638 0.00001 -0.00003 -0.00011 -0.00014 1.97624 a26 1.90472 -0.00001 0.00005 0.00003 0.00008 1.90479 a27 1.96714 0.00003 0.00002 -0.00014 -0.00013 1.96702 a28 1.97327 -0.00001 -0.00006 0.00006 0.00000 1.97327 a29 1.90501 0.00000 0.00001 0.00026 0.00027 1.90528 a30 1.97245 0.00004 0.00006 -0.00015 -0.00010 1.97235 a31 1.95777 0.00000 -0.00005 -0.00009 -0.00014 1.95762 a32 1.92573 -0.00001 0.00002 -0.00012 -0.00009 1.92564 a33 1.95150 -0.00001 0.00000 0.00006 0.00006 1.95156 a34 1.95897 -0.00004 -0.00001 0.00006 0.00005 1.95902 a35 1.96086 0.00009 0.00016 0.00034 0.00050 1.96136 a36 1.97814 0.00003 -0.00021 -0.00032 -0.00053 1.97760 a37 1.89770 -0.00006 0.00005 0.00006 0.00011 1.89782 a38 1.90610 0.00000 -0.00003 0.00004 0.00000 1.90610 a39 1.90181 0.00001 0.00002 0.00007 0.00009 1.90190 a40 1.90033 -0.00001 0.00000 -0.00010 -0.00009 1.90024 d1 0.00094 -0.00076 -0.00003 -0.00005 -0.00008 0.00086 d2 -0.00170 -0.00037 -0.00001 -0.00014 -0.00015 -0.00185 d3 -0.00006 -0.00083 -0.00011 -0.00052 -0.00063 -0.00069 d4 3.13884 -0.00038 -0.00023 -0.00049 -0.00073 3.13811 d6 5.72250 -0.00013 0.00072 0.00242 0.00313 5.72564 d7 3.67340 0.00002 0.00069 0.00221 0.00290 3.67630 d8 1.54691 0.00003 0.00070 0.00248 0.00317 1.55009 d10 3.16454 -0.00020 0.00024 -0.00402 -0.00377 3.16077 d11 1.09436 -0.00033 0.00029 -0.00395 -0.00366 1.09070 d12 5.30294 0.00005 0.00046 -0.00312 -0.00267 5.30027 d13 3.11086 0.00001 -0.00008 0.00003 -0.00006 3.11080 d14 3.13778 0.00012 -0.00001 0.00042 0.00041 3.13818 d15 3.14196 0.00001 -0.00001 -0.00006 -0.00007 3.14190 d16 3.14007 -0.00004 -0.00004 -0.00037 -0.00042 3.13966 d17 3.14477 0.00003 0.00000 -0.00006 -0.00007 3.14470 d18 6.39291 0.00001 -0.00023 -0.00138 -0.00161 6.39130 d19 3.26964 -0.00005 -0.00050 -0.00117 -0.00167 3.26797 d20 1.18461 0.00003 -0.00053 -0.00117 -0.00169 1.18291 d21 5.34144 -0.00002 -0.00054 -0.00132 -0.00186 5.33958 d22 3.03296 0.00004 0.00004 0.00345 0.00349 3.03645 d23 0.96614 0.00004 0.00001 0.00337 0.00339 0.96953 d24 5.12126 0.00006 0.00004 0.00346 0.00349 5.12475 d25 3.11553 0.00004 -0.00015 0.00528 0.00513 3.12066 d26 1.04280 0.00002 -0.00021 0.00526 0.00505 1.04784 d27 5.18590 0.00002 -0.00013 0.00534 0.00521 5.19111 d28 3.24467 0.00004 -0.00051 0.00519 0.00468 3.24935 d29 1.16625 0.00002 -0.00056 0.00506 0.00449 1.17075 d30 5.31432 0.00003 -0.00056 0.00525 0.00469 5.31902 d31 3.10617 0.00004 -0.00064 0.00499 0.00434 3.11051 d32 1.02682 0.00003 -0.00065 0.00503 0.00438 1.03119 d33 5.19041 0.00002 -0.00065 0.00486 0.00421 5.19462 d34 1.16485 -0.00005 -0.00056 0.00147 0.00091 1.16577 d35 -0.98697 -0.00001 -0.00051 0.00147 0.00095 -0.98601 d36 3.22392 -0.00010 -0.00043 0.00147 0.00104 3.22495 d37 -1.67453 -0.00002 -0.00006 -0.00962 -0.00968 -1.68421 d38 2.50305 -0.00002 -0.00006 -0.00991 -0.00997 2.49308 d39 0.42445 -0.00002 -0.00006 -0.00989 -0.00996 0.41449 d5 8.37605 -0.00029 -0.00016 -0.00097 -0.00113 8.37492 d9 4.45059 0.00011 0.00000 0.00000 0.00000 4.45059 Item Value Threshold Converged? Maximum Force 0.000834 0.002500 YES RMS Force 0.000143 0.001667 YES Maximum Displacement 0.009974 0.010000 YES RMS Displacement 0.002257 0.006667 YES Predicted change in Energy=-3.211685D-06 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! r1 1.3624 -DE/DX = 0.0 ! ! r2 1.3458 -DE/DX = 0.0 ! ! r3 1.3479 -DE/DX = 0.0 ! ! r4 1.3608 -DE/DX = 0.0 ! ! r5 1.4041 -DE/DX = -0.0001 ! ! r6 1.4883 -DE/DX = 0.0 ! ! r7 1.9425 -DE/DX = 0.0 ! ! r8 1.8852 -DE/DX = 0.0 ! ! r9 1.8787 -DE/DX = 0.0 ! ! r10 1.8831 -DE/DX = 0.0 ! ! r11 1.9451 -DE/DX = 0.0 ! ! r12 1.878 -DE/DX = 0.0 ! ! r13 1.8832 -DE/DX = 0.0 ! ! r14 1.8825 -DE/DX = 0.0 ! ! r15 1.4944 -DE/DX = 0.0 ! ! r16 1.0689 -DE/DX = 0.0 ! ! r17 1.069 -DE/DX = 0.0 ! ! r18 1.0693 -DE/DX = 0.0 ! ! r19 1.0676 -DE/DX = 0.0 ! ! r20 1.0927 -DE/DX = 0.0 ! ! r21 1.0882 -DE/DX = 0.0 ! ! r22 1.0871 -DE/DX = -0.0001 ! ! r23 1.0882 -DE/DX = 0.0 ! ! r24 1.0885 -DE/DX = 0.0 ! ! r25 1.0882 -DE/DX = 0.0 ! ! r26 1.0851 -DE/DX = 0.0 ! ! r27 1.0886 -DE/DX = 0.0 ! ! r28 1.0866 -DE/DX = 0.0 ! ! r29 1.0878 -DE/DX = 0.0 ! ! r30 1.0885 -DE/DX = 0.0 ! ! r31 1.0863 -DE/DX = 0.0 ! ! r32 1.0872 -DE/DX = 0.0 ! ! r33 1.0882 -DE/DX = 0.0 ! ! r34 1.0882 -DE/DX = 0.0 ! ! r35 1.0879 -DE/DX = 0.0 ! ! r36 1.0869 -DE/DX = 0.0 ! ! r37 1.0864 -DE/DX = -0.0001 ! ! r38 1.0887 -DE/DX = 0.0 ! ! r39 1.0797 -DE/DX = 0.0 ! ! r40 1.0786 -DE/DX = 0.0 ! ! r41 1.0781 -DE/DX = 0.0 ! ! a1 121.4208 -DE/DX = -0.0001 ! ! a2 119.5465 -DE/DX = 0.0 ! ! a3 121.5412 -DE/DX = 0.0 ! ! a4 120.7068 -DE/DX = -0.0002 ! ! a5 121.4143 -DE/DX = 0.0004 ! ! a6 113.2425 -DE/DX = 0.0004 ! ! a7 108.0131 -DE/DX = 0.0002 ! ! a8 107.4465 -DE/DX = -0.0002 ! ! a9 112.4855 -DE/DX = 0.0001 ! ! a10 110.689 -DE/DX = -0.0002 ! ! a11 109.5075 -DE/DX = -0.0001 ! ! a12 106.4317 -DE/DX = -0.0001 ! ! a13 111.8415 -DE/DX = 0.0 ! ! a14 120.5043 -DE/DX = 0.0 ! ! a15 119.0133 -DE/DX = 0.0 ! ! a16 121.8374 -DE/DX = 0.0 ! ! a17 116.5911 -DE/DX = 0.0 ! ! a18 118.9167 -DE/DX = 0.0 ! ! a19 107.4636 -DE/DX = 0.0 ! ! a20 109.7801 -DE/DX = 0.0 ! ! a21 112.8533 -DE/DX = 0.0002 ! ! a22 111.6507 -DE/DX = 0.0 ! ! a23 109.5554 -DE/DX = 0.0 ! ! a24 111.6221 -DE/DX = 0.0 ! ! a25 113.2384 -DE/DX = 0.0 ! ! a26 109.1322 -DE/DX = 0.0 ! ! a27 112.709 -DE/DX = 0.0 ! ! a28 113.0602 -DE/DX = 0.0 ! ! a29 109.1489 -DE/DX = 0.0 ! ! a30 113.0128 -DE/DX = 0.0 ! ! a31 112.1718 -DE/DX = 0.0 ! ! a32 110.3363 -DE/DX = 0.0 ! ! a33 111.8126 -DE/DX = 0.0 ! ! a34 112.2405 -DE/DX = 0.0 ! ! a35 112.3492 -DE/DX = 0.0001 ! ! a36 113.3389 -DE/DX = 0.0 ! ! a37 108.7303 -DE/DX = -0.0001 ! ! a38 109.2113 -DE/DX = 0.0 ! ! a39 108.9658 -DE/DX = 0.0 ! ! a40 108.881 -DE/DX = 0.0 ! ! d1 0.0541 -DE/DX = -0.0008 ! ! d2 -0.0973 -DE/DX = -0.0004 ! ! d3 -0.0037 -DE/DX = -0.0008 ! ! d4 179.8424 -DE/DX = -0.0004 ! ! d6 327.8753 -DE/DX = -0.0001 ! ! d7 210.4706 -DE/DX = 0.0 ! ! d8 88.6316 -DE/DX = 0.0 ! ! d10 181.3149 -DE/DX = -0.0002 ! ! d11 62.7024 -DE/DX = -0.0003 ! ! d12 303.8359 -DE/DX = 0.0001 ! ! d13 178.2391 -DE/DX = 0.0 ! ! d14 179.7814 -DE/DX = 0.0001 ! ! d15 180.0212 -DE/DX = 0.0 ! ! d16 179.9129 -DE/DX = 0.0 ! ! d17 180.1818 -DE/DX = 0.0 ! ! d18 366.2865 -DE/DX = 0.0 ! ! d19 187.3365 -DE/DX = -0.0001 ! ! d20 67.8729 -DE/DX = 0.0 ! ! d21 306.0421 -DE/DX = 0.0 ! ! d22 173.7759 -DE/DX = 0.0 ! ! d23 55.3556 -DE/DX = 0.0 ! ! d24 293.4263 -DE/DX = 0.0001 ! ! d25 178.5068 -DE/DX = 0.0 ! ! d26 59.7478 -DE/DX = 0.0 ! ! d27 297.1303 -DE/DX = 0.0 ! ! d28 185.9061 -DE/DX = 0.0 ! ! d29 66.8215 -DE/DX = 0.0 ! ! d30 304.4883 -DE/DX = 0.0 ! ! d31 177.9703 -DE/DX = 0.0 ! ! d32 58.8323 -DE/DX = 0.0 ! ! d33 297.3883 -DE/DX = 0.0 ! ! d34 66.7413 -DE/DX = 0.0 ! ! d35 -56.549 -DE/DX = 0.0 ! ! d36 184.7167 -DE/DX = -0.0001 ! ! d37 -95.9432 -DE/DX = 0.0 ! ! d38 143.4142 -DE/DX = 0.0 ! ! d39 24.319 -DE/DX = 0.0 ! ! d5 479.9122 -DE/DX = -0.0003 ! ! d9 255.0 -DE/DX = 0.0001 ! ------------------------------------------------------------------------ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.362377( 1) 3 3 N 2 1.345788( 2) 1 121.421( 42) 4 4 C 3 1.347910( 3) 2 119.547( 43) 1 0.054( 82) 0 5 5 C 4 1.360786( 4) 3 121.541( 44) 2 -0.097( 83) 0 6 6 C 1 1.404090( 5) 2 120.707( 45) 3 -0.004( 84) 0 7 7 C 6 1.488310( 6) 1 121.414( 46) 2 179.842( 85) 0 8 8 Si 7 1.942511( 7) 6 113.242( 47) 1 479.912( 86) 0 9 9 C 8 1.885193( 8) 7 108.013( 48) 6 327.875( 87) 0 10 10 C 8 1.878732( 9) 7 107.446( 49) 6 210.471( 88) 0 11 11 C 8 1.883117( 10) 7 112.486( 50) 6 88.632( 89) 0 12 12 Si 7 1.945143( 11) 6 110.689( 51) 1 270.000( 90) 0 13 13 C 12 1.877990( 12) 7 109.508( 52) 6 181.315( 91) 0 14 14 C 12 1.883169( 13) 7 106.432( 53) 6 62.702( 92) 0 15 15 C 12 1.882472( 14) 7 111.842( 54) 6 303.836( 93) 0 16 16 C 3 1.494426( 15) 2 120.504( 55) 1 178.239( 94) 0 17 17 H 1 1.068925( 16) 2 119.013( 56) 3 179.781( 95) 0 18 18 H 2 1.068973( 17) 1 121.837( 57) 6 180.021( 96) 0 19 19 H 4 1.069289( 18) 3 116.591( 58) 2 179.913( 97) 0 20 20 H 5 1.067626( 19) 4 118.917( 59) 3 180.182( 98) 0 21 21 H 7 1.092668( 20) 6 107.464( 60) 1 366.287( 99) 0 22 22 H 9 1.088178( 21) 8 109.780( 61) 7 187.337(100) 0 23 23 H 9 1.087058( 22) 8 112.853( 62) 7 67.873(101) 0 24 24 H 9 1.088194( 23) 8 111.651( 63) 7 306.042(102) 0 25 25 H 10 1.088519( 24) 8 109.555( 64) 7 173.776(103) 0 26 26 H 10 1.088163( 25) 8 111.622( 65) 7 55.356(104) 0 27 27 H 10 1.085105( 26) 8 113.238( 66) 7 293.426(105) 0 28 28 H 11 1.088577( 27) 8 109.132( 67) 7 178.507(106) 0 29 29 H 11 1.086577( 28) 8 112.709( 68) 7 59.748(107) 0 30 30 H 11 1.087771( 29) 8 113.060( 69) 7 297.130(108) 0 31 31 H 13 1.088488( 30) 12 109.149( 70) 7 185.906(109) 0 32 32 H 13 1.086280( 31) 12 113.013( 71) 7 66.821(110) 0 33 33 H 13 1.087243( 32) 12 112.172( 72) 7 304.488(111) 0 34 34 H 14 1.088170( 33) 12 110.336( 73) 7 177.970(112) 0 35 35 H 14 1.088155( 34) 12 111.813( 74) 7 58.832(113) 0 36 36 H 14 1.087884( 35) 12 112.241( 75) 7 297.388(114) 0 37 37 H 15 1.086948( 36) 12 112.349( 76) 7 66.741(115) 0 38 38 H 15 1.086414( 37) 12 113.339( 77) 7 -56.549(116) 0 39 39 H 15 1.088744( 38) 12 108.730( 78) 7 184.717(117) 0 40 40 H 16 1.079723( 39) 3 109.211( 79) 2 -95.943(118) 0 41 41 H 16 1.078577( 40) 3 108.966( 80) 2 143.414(119) 0 42 42 H 16 1.078109( 41) 3 108.881( 81) 2 24.319(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.362377 3 7 0 1.148443 0.000000 2.063963 4 6 0 2.326980 0.001107 1.409813 5 6 0 2.386541 0.000261 0.050331 6 6 0 1.207225 0.000077 -0.716991 7 6 0 1.225605 -0.003416 -2.205183 8 14 0 2.122792 1.543214 -2.964352 9 6 0 1.845833 3.004601 -1.806081 10 6 0 1.308883 1.911556 -4.617081 11 6 0 3.972018 1.265795 -3.186909 12 14 0 1.236765 -1.824726 -2.888034 13 6 0 1.300510 -1.790513 -4.764630 14 6 0 -0.374300 -2.616754 -2.319275 15 6 0 2.681339 -2.819922 -2.205033 16 6 0 1.124855 0.039565 3.557679 17 1 0 -0.934775 -0.003566 -0.518443 18 1 0 -0.908145 -0.000394 1.926271 19 1 0 3.209513 0.002508 2.013561 20 1 0 3.342758 -0.001769 -0.424506 21 1 0 0.193531 0.108395 -2.546129 22 1 0 2.224576 3.915482 -2.265408 23 1 0 2.355493 2.890209 -0.852742 24 1 0 0.788169 3.162260 -1.604444 25 1 0 1.710825 2.838285 -5.022653 26 1 0 0.234281 2.047802 -4.513313 27 1 0 1.475742 1.137063 -5.358546 28 1 0 4.414007 2.152304 -3.638292 29 1 0 4.194644 0.429565 -3.844029 30 1 0 4.494014 1.099259 -2.247211 31 1 0 1.200812 -2.805926 -5.143845 32 1 0 2.235844 -1.395349 -5.150636 33 1 0 0.488428 -1.207586 -5.192201 34 1 0 -0.450672 -3.633518 -2.699372 35 1 0 -1.243179 -2.072145 -2.683325 36 1 0 -0.444968 -2.673531 -1.235174 37 1 0 2.595453 -2.992216 -1.135270 38 1 0 3.648372 -2.365887 -2.402505 39 1 0 2.687897 -3.798793 -2.681616 40 1 0 1.241038 1.060961 3.887914 41 1 0 1.928420 -0.571603 3.937265 42 1 0 0.183272 -0.356594 3.902350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362377 0.000000 3 N 2.361962 1.345788 0.000000 4 C 2.720737 2.327463 1.347910 0.000000 5 C 2.387072 2.723425 2.363810 1.360786 0.000000 6 C 1.404090 2.404405 2.781575 2.403570 1.406972 7 C 2.522886 3.772215 4.269845 3.779053 2.536756 8 Si 3.959185 5.060469 5.349282 4.642533 3.396849 9 C 3.961900 4.740659 4.948860 4.426562 3.572771 10 C 5.165719 6.412576 6.950981 6.403888 5.157435 11 C 5.247433 6.170508 6.094790 5.043355 3.820345 12 Si 3.633174 4.788028 5.278229 4.795177 3.645073 13 C 5.253472 6.514405 7.061073 6.510552 5.250732 14 C 3.516609 4.532335 5.327187 5.296810 4.481745 15 C 4.472551 5.279010 5.340979 4.599009 3.623121 16 C 3.731481 2.467026 1.494426 2.461689 3.727585 17 H 1.068925 2.100309 3.317926 3.789094 3.369667 18 H 2.129612 1.068973 2.061193 3.276090 3.791320 19 H 3.788853 3.274908 2.061688 1.069289 2.128746 20 H 3.369605 3.790381 3.317755 2.096793 1.067626 21 H 2.555773 3.914795 4.709199 4.495841 3.400381 22 H 5.041013 5.782781 5.935698 5.370295 4.551685 23 H 3.824764 4.336866 4.279888 3.669724 3.027921 24 H 3.632539 4.407168 4.856635 4.631045 3.910411 25 H 6.017461 7.193844 7.654559 7.057326 5.852021 26 H 4.961691 6.226726 6.949083 6.606949 5.445319 27 H 5.673160 6.974348 7.516228 6.915612 5.601592 28 H 6.111713 7.008749 6.914625 5.870834 4.727351 29 H 5.705797 6.699718 6.660948 5.592370 4.315041 30 H 5.143393 5.868020 5.566636 4.390422 3.305744 31 H 5.981163 7.186522 7.734886 7.217903 6.021637 32 H 5.785762 7.026047 7.428316 6.708046 5.387068 33 H 5.353109 6.682763 7.385513 6.959008 5.704899 34 H 4.548864 5.468396 6.200724 6.149084 5.367959 35 H 3.611027 4.712429 5.705295 5.813621 4.994258 36 H 2.978493 3.754069 4.535530 4.672615 4.101113 37 H 4.120506 4.682731 4.613273 3.938211 3.225556 38 H 4.967903 5.751727 5.638829 4.677873 3.634181 39 H 5.370911 6.165184 6.270667 5.595470 4.689047 40 H 4.216834 3.007350 2.112110 2.905778 4.142983 41 H 4.421266 3.267351 2.108164 2.621996 3.955396 42 H 3.922892 2.571422 2.106747 3.306989 4.451942 6 7 8 9 10 6 C 0.000000 7 C 1.488310 0.000000 8 Si 2.875790 1.942511 0.000000 9 C 3.259003 3.097117 1.885193 0.000000 10 C 4.344512 3.080796 1.878732 3.063459 0.000000 11 C 3.917476 3.180796 1.883117 3.074215 3.091066 12 Si 2.836231 1.945143 3.483374 4.986380 4.117598 13 C 4.426997 3.122514 3.876969 5.660699 3.705018 14 C 3.452005 3.066308 4.894582 6.065640 5.349637 15 C 3.512787 3.170468 4.463799 5.897652 5.485298 16 C 4.275646 5.763903 6.767107 6.170994 8.388380 17 H 2.151185 2.740864 4.209955 4.294049 5.049805 18 H 3.385502 4.649926 5.957139 5.526738 7.168418 19 H 3.386013 4.661945 5.323003 5.045974 7.156974 20 H 2.155471 2.766433 3.213426 3.631500 5.037375 21 H 2.094052 1.092668 2.440423 3.415521 2.963822 22 H 4.331627 4.044667 2.475184 1.088178 3.222511 23 H 3.112846 3.388039 2.515441 1.087058 4.027829 24 H 3.310979 3.251729 2.500376 1.088194 3.303238 25 H 5.181483 4.030986 2.466481 3.223698 1.088519 26 H 4.421749 3.243098 2.494066 3.292669 1.088163 27 H 4.786321 3.362582 2.513125 4.030469 1.085105 28 H 4.842472 4.106925 2.464721 3.267863 3.264626 29 H 4.345975 3.418842 2.511297 4.037444 3.334895 30 H 3.788504 3.449660 2.516760 3.292080 4.052304 31 H 5.241253 4.060839 4.951289 6.731935 4.748032 32 H 4.760512 3.410828 3.664392 5.540552 3.475566 33 H 4.690695 3.303896 3.898892 5.572332 3.276120 34 H 4.458864 4.028866 5.787183 7.080715 6.125478 35 H 3.763649 3.256248 4.947682 6.007071 5.110999 36 H 3.185347 3.295640 5.231098 6.149381 5.961234 37 H 3.325050 3.457474 4.913154 6.080604 6.150224 38 H 3.794462 3.389690 4.233690 5.696227 5.354818 39 H 4.525876 4.095140 5.379249 6.910992 6.185127 40 H 4.725650 6.185384 6.925577 6.046908 8.547693 41 H 4.744369 6.208579 7.220980 6.766246 8.928983 42 H 4.744892 6.205897 7.383943 6.829928 8.887756 11 12 13 14 15 11 C 0.000000 12 Si 4.137905 0.000000 13 C 4.355133 1.877990 0.000000 14 C 5.892152 1.883169 3.076918 0.000000 15 C 4.395795 1.882472 3.085111 3.064516 0.000000 16 C 7.422900 6.710837 8.522962 6.621336 6.618773 17 H 5.727880 3.694208 5.120526 3.222713 4.883925 18 H 7.180796 5.577307 7.269858 5.015474 6.156444 19 H 5.405756 5.590721 7.266574 6.203041 5.103098 20 H 3.103797 3.718514 5.119283 4.923902 3.398490 21 H 4.003391 2.223105 3.122980 2.792907 3.857535 22 H 3.305081 5.857766 6.297491 7.030445 6.751143 23 H 3.271118 5.255909 6.190721 6.318950 5.877113 24 H 4.029599 5.169030 5.897392 5.937956 6.303277 25 H 3.309937 5.150244 4.654107 6.435329 6.395013 26 H 4.042470 4.317752 3.991575 5.190594 5.917009 27 H 3.311190 3.864289 2.992348 5.172133 5.201523 28 H 1.088577 5.145340 5.148622 6.885608 5.457051 29 H 1.086577 3.839896 3.761950 5.699139 3.941518 30 H 1.087771 4.423801 4.988652 6.124902 4.318281 31 H 5.299820 2.460229 1.088488 3.239593 3.290711 32 H 3.735266 2.510356 1.086280 4.039961 3.302189 33 H 4.719556 2.500011 1.087243 3.314175 4.041245 34 H 6.618243 2.480879 3.275453 1.088170 3.273500 35 H 6.212384 2.500648 3.298711 1.088155 4.023652 36 H 6.231960 2.506121 4.035279 1.087884 3.276561 37 H 4.922887 2.506242 4.036487 3.219048 1.086948 38 H 3.729497 2.518817 3.379814 4.031346 1.086414 39 H 5.249222 2.458725 3.208890 3.302356 1.088744 40 H 7.586391 7.364828 9.110487 7.393517 7.366120 41 H 7.635848 6.973766 8.809256 6.973482 6.584045 42 H 8.200264 7.026705 8.855557 6.642878 7.043327 16 17 18 19 20 16 C 0.000000 17 H 4.567134 0.000000 18 H 2.606949 2.444860 0.000000 19 H 2.594508 4.856563 4.118584 0.000000 20 H 4.558355 4.278565 4.857605 2.441710 0.000000 21 H 6.174834 2.323170 4.607372 5.467919 3.798822 22 H 7.080993 5.328445 6.535916 5.881415 4.470358 23 H 5.393742 4.394491 5.170089 4.157386 3.085711 24 H 6.042524 3.764358 5.034462 5.379304 4.234296 25 H 9.044242 5.946699 7.950135 7.732789 5.645536 26 H 8.364631 4.640452 6.853356 7.458909 5.530074 27 H 8.990367 5.526140 7.748889 7.657751 5.396984 28 H 8.189273 6.556730 7.995234 6.165702 4.014477 29 H 8.022530 6.128464 7.714900 5.955185 3.550337 30 H 6.794920 5.803156 6.914515 4.583338 2.420725 31 H 9.155278 5.814491 7.893367 7.946738 5.892656 32 H 8.895394 5.783346 7.868492 7.363950 5.050112 33 H 8.861198 5.031818 7.353935 7.796899 5.686133 34 H 7.424589 4.262318 5.899613 6.987802 5.723174 35 H 7.001218 3.010125 5.064857 6.796425 5.515391 36 H 5.726838 2.807548 4.165924 5.574109 4.705567 37 H 5.777381 4.666371 5.531657 4.388688 3.163294 38 H 6.904935 5.489579 6.715333 5.030261 3.097568 39 H 7.490320 5.675105 6.970794 6.063552 4.465510 40 H 1.079723 5.028257 3.097339 2.916919 4.913613 41 H 1.078577 5.326714 3.523703 2.381478 4.620618 42 H 1.078109 4.573627 2.285379 3.585333 5.369352 21 22 23 24 25 21 H 0.000000 22 H 4.324102 0.000000 23 H 3.908980 1.750414 0.000000 24 H 3.250608 1.751423 1.759424 0.000000 25 H 3.985932 3.004446 4.219770 3.555335 0.000000 26 H 2.762748 3.535899 4.313812 3.163910 1.750563 27 H 3.257593 4.224674 4.914240 4.320586 1.749928 28 H 4.814852 3.128452 3.541367 4.278229 3.113554 29 H 4.218602 4.304047 4.287779 4.907895 3.655194 30 H 4.423270 3.616876 3.118545 4.289803 4.298073 31 H 4.031875 7.383144 7.224459 6.951034 5.668503 32 H 3.635347 6.043971 6.070603 5.953405 4.267983 33 H 2.969928 6.150297 6.253700 5.661925 4.229903 34 H 3.800051 8.020765 7.337820 6.994011 7.207908 35 H 2.614902 6.931930 6.397377 5.717461 6.189582 36 H 3.140923 7.183518 6.240516 5.976072 7.026561 37 H 4.168158 7.009355 5.894093 6.431484 7.063220 38 H 4.251896 6.442172 5.630261 6.275194 6.140250 39 H 4.637492 7.739375 6.942479 7.295582 7.105345 40 H 6.587986 6.854124 5.202113 5.898013 9.098231 41 H 6.745861 7.661253 5.925428 6.778824 9.589308 42 H 6.465230 7.775525 6.153955 6.563004 9.601893 26 27 28 29 30 26 H 0.000000 27 H 1.756442 0.000000 28 H 4.271614 3.552941 0.000000 29 H 4.330255 3.191668 1.748793 0.000000 30 H 4.917345 4.334952 1.746543 1.757253 0.000000 31 H 4.989031 3.958389 6.097160 4.595754 5.872490 32 H 4.033326 2.652186 4.429156 2.978999 4.444354 33 H 3.335121 2.549478 5.395708 4.270113 5.480805 34 H 6.003077 5.791434 7.617243 6.276770 6.859559 35 H 4.744019 4.984812 7.124723 6.097188 6.569885 36 H 5.787795 5.933966 7.257637 6.161277 6.296960 37 H 6.510614 6.011719 6.003195 4.647944 4.645549 38 H 5.965918 5.072392 4.746305 3.192328 3.570219 39 H 6.599850 5.744384 6.269788 4.636864 5.238481 40 H 8.518688 9.249752 8.240300 8.300927 6.944284 41 H 9.007978 9.462376 8.425371 8.166189 6.900855 42 H 8.752549 9.469197 9.003054 8.758741 7.649779 31 32 33 34 35 31 H 0.000000 32 H 1.749590 0.000000 33 H 1.750577 1.757966 0.000000 34 H 3.063944 4.270300 3.602950 0.000000 35 H 3.544810 4.318480 3.168656 1.751059 0.000000 36 H 4.243092 4.914402 4.321838 1.750852 1.759531 37 H 4.248342 4.336182 4.907459 3.483756 4.240059 38 H 3.701234 3.238735 4.371419 4.300834 4.908402 39 H 3.042988 3.475191 4.225523 3.142967 4.293561 40 H 9.824821 9.419049 9.389421 8.263919 7.692131 41 H 9.380201 9.130335 9.264189 7.686374 7.492856 42 H 9.426996 9.340697 9.139374 7.397489 6.953344 36 37 38 39 40 36 H 0.000000 37 H 3.058709 0.000000 38 H 4.267638 1.762615 0.000000 39 H 3.629497 1.746511 1.747466 0.000000 40 H 6.560113 6.595079 7.556978 8.298755 0.000000 41 H 6.066728 5.659939 6.809579 7.402780 1.772060 42 H 5.670717 6.175980 7.469630 7.840312 1.768768 41 42 41 H 0.000000 42 H 1.758690 0.000000 Interatomic angles: C1-C2-N3=121.4208 C2-N3-C4=119.5465 N3-C4-C5=121.5412 C2-C1-C6=120.7068 C1-C6-C7=121.4143 C6-C7-Si8=113.2425 C7-Si8-C9=108.0131 C7-Si8-C10=107.4465 C9-Si8-C10=108.9574 C7-Si8-C11=112.4855 C9-Si8-C11=109.3346 C10-Si8-C11=110.5082 C6-C7-Si12=110.689 Si8-C7-Si12=127.2767 C7-Si12-C13=109.5075 C7-Si12-C14=106.4317 C13-Si12-C14=109.7855 C7-Si12-C15=111.8415 C13-Si12-C15=110.2512 C14-Si12-C15=108.9397 C2-N3-C16=120.5043 C4-N3-C16=119.9243 C2-C1-H17=119.0133 C6-C1-H17=120.2795 C1-C2-H18=121.8374 N3-C2-H18=116.7418 N3-C4-H19=116.5911 C5-C4-H19=121.8677 C4-C5-H20=118.9167 C6-C7-H21=107.4636 Si8-C7-H21=103.4641 Si12-C7-H21= 89.5241 Si8-C9-H22=109.7801 Si8-C9-H23=112.8533 H22-C9-H23=107.1627 Si8-C9-H24=111.6507 H22-C9-H24=107.1711 H23-C9-H24=107.9649 Si8-C10-H25=109.5554 Si8-C10-H26=111.6221 H25-C10-H26=107.0728 Si8-C10-H27=113.2384 H25-C10-H27=107.2347 H26-C10-H27=107.8414 Si8-C11-H28=109.1322 Si8-C11-H29=112.709 H28-C11-H29=107.0248 Si8-C11-H30=113.0602 H28-C11-H30=106.7411 H29-C11-H30=107.836 Si12-C13-H31=109.1489 Si12-C13-H32=113.0128 H31-C13-H32=107.123 Si12-C13-H33=112.1718 H31-C13-H33=107.1418 H32-C13-H33=107.9595 Si12-C14-H34=110.3363 Si12-C14-H35=111.8126 H34-C14-H35=107.1422 Si12-C14-H36=112.2405 H34-C14-H36=107.1432 H35-C14-H36=107.9174 Si12-C15-H37=112.3492 Si12-C15-H38=113.3389 H37-C15-H38=108.3892 Si12-C15-H39=108.7303 H37-C15-H39=106.7847 H38-C15-H39=106.907 N3-C16-H40=109.2113 N3-C16-H41=108.9658 H40-C16-H41=110.3789 N3-C16-H42=108.881 H40-C16-H42=110.1088 H41-C16-H42=109.2656 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.647359 0.326411 -1.287888 2 6 0 3.000197 0.298518 -1.129389 3 7 0 3.562298 -0.055061 0.041154 4 6 0 2.774645 -0.390828 1.082175 5 6 0 1.417691 -0.379779 0.980736 6 6 0 0.793929 -0.015560 -0.226672 7 6 0 -0.686050 0.012817 -0.381349 8 14 0 -1.521911 -1.713927 -0.076324 9 6 0 -0.317446 -3.051700 -0.636307 10 6 0 -3.062188 -1.791513 -1.149247 11 6 0 -1.963746 -1.990594 1.733197 12 14 0 -1.392657 1.763150 0.088351 13 6 0 -3.263072 1.750064 -0.079649 14 6 0 -0.650939 2.983881 -1.138840 15 6 0 -0.898590 2.273059 1.831793 16 6 0 5.048912 -0.116467 0.180869 17 1 0 1.242029 0.616536 -2.233476 18 1 0 3.666552 0.555588 -1.924744 19 1 0 3.270774 -0.665201 1.988793 20 1 0 0.834099 -0.650556 1.832750 21 1 0 -0.901999 0.217842 -1.432659 22 1 0 -0.804320 -4.024205 -0.599980 23 1 0 0.567786 -3.112493 -0.008325 24 1 0 0.009071 -2.894017 -1.662314 25 1 0 -3.498164 -2.787109 -1.089356 26 1 0 -2.831189 -1.606370 -2.196368 27 1 0 -3.829593 -1.085849 -0.848281 28 1 0 -2.450507 -2.958664 1.837622 29 1 0 -2.654855 -1.244161 2.115107 30 1 0 -1.094285 -2.004946 2.386707 31 1 0 -3.643131 2.757162 0.081960 32 1 0 -3.750068 1.104251 0.645447 33 1 0 -3.583775 1.441891 -1.071756 34 1 0 -1.034628 3.985396 -0.954817 35 1 0 -0.902485 2.727784 -2.166079 36 1 0 0.433003 3.036790 -1.062931 37 1 0 0.171171 2.441095 1.925763 38 1 0 -1.201207 1.557792 2.591472 39 1 0 -1.387240 3.215862 2.072017 40 1 0 5.378491 -1.133145 0.027423 41 1 0 5.322542 0.222180 1.167669 42 1 0 5.495579 0.532988 -0.554669 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5328381 0.3099198 0.2415113 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1420.4436162007 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.67378456 A.U. after 16 cycles Convg = 0.5605D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029688 0.000205431 0.000846100 2 6 -0.000001158 -0.000262605 0.000277087 3 7 0.000062857 0.000121019 -0.000274718 4 6 -0.000119733 0.000103353 0.000351328 5 6 -0.000444412 -0.000972038 -0.001798367 6 6 -0.001264477 -0.000828941 0.000190005 7 6 -0.010585974 -0.003574878 -0.001927233 8 14 0.002658500 -0.006478333 -0.002719467 9 6 -0.000713017 -0.000880022 0.000722602 10 6 -0.000328352 0.000410149 0.000213925 11 6 -0.000305608 0.000556252 0.000453804 12 14 0.017198671 -0.003366429 -0.000811400 13 6 -0.001875532 0.000645814 0.000265582 14 6 -0.000330875 0.001984032 0.001152264 15 6 -0.001502236 -0.001456422 -0.000878372 16 6 0.000001778 0.000007362 0.000075577 17 1 0.000171714 0.000504686 0.000253169 18 1 -0.000001111 0.000082847 0.000023223 19 1 -0.000006715 -0.000089169 -0.000022413 20 1 0.000383530 -0.000596442 -0.000699361 21 1 -0.004665706 0.014000573 0.004534042 22 1 0.000117919 -0.000295082 -0.000258796 23 1 -0.000040577 0.000178016 -0.000046157 24 1 -0.000013220 0.000139596 0.000070945 25 1 -0.000063516 -0.000043472 -0.000063400 26 1 -0.000094464 0.000138702 -0.000140119 27 1 0.000428785 -0.000360729 0.000063284 28 1 0.000430050 0.000014706 -0.000011967 29 1 -0.000613540 -0.000928970 -0.000130165 30 1 0.000054841 -0.000186832 0.000065949 31 1 -0.000099468 -0.000031766 0.000040495 32 1 0.000532526 0.000517153 0.000748856 33 1 0.000029511 -0.000177776 -0.000509696 34 1 0.000668763 0.000441953 -0.000263487 35 1 -0.000710481 -0.000479173 -0.000247912 36 1 0.000003195 -0.000608455 -0.000343021 37 1 0.000350330 0.000728912 0.000649817 38 1 -0.000002350 0.001386985 -0.000184360 39 1 0.000645156 -0.000549797 0.000368018 40 1 0.000011893 -0.000007613 -0.000013262 41 1 0.000007389 -0.000010026 -0.000014239 42 1 -0.000004576 0.000017428 -0.000008157 ------------------------------------------------------------------- Cartesian Forces: Max 0.017198671 RMS 0.002467209 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.002103( 1) 3 N 2 -0.001345( 2) 1 -0.011590( 42) 4 C 3 0.000887( 3) 2 -0.006448( 43) 1 -0.007981( 82) 0 5 C 4 0.002494( 4) 3 -0.001364( 44) 2 -0.003376( 83) 0 6 C 1 -0.000591( 5) 2 -0.011624( 45) 3 -0.008916( 84) 0 7 C 6 -0.000804( 6) 1 0.009471( 46) 2 -0.004650( 85) 0 8 Si 7 -0.004763( 7) 6 0.013024( 47) 1 0.019863( 86) 0 9 C 8 -0.000269( 8) 7 -0.002905( 48) 6 -0.000437( 87) 0 10 C 8 -0.000012( 9) 7 0.000055( 49) 6 -0.000624( 88) 0 11 C 8 -0.000391( 10) 7 -0.004423( 50) 6 0.000698( 89) 0 12 Si 7 0.000994( 11) 6 0.000060( 51) 1 -0.053283( 90) 0 13 C 12 -0.000575( 12) 7 -0.003555( 52) 6 -0.002599( 91) 0 14 C 12 -0.000157( 13) 7 -0.001686( 53) 6 0.000601( 92) 0 15 C 12 -0.000465( 14) 7 -0.003798( 54) 6 -0.001119( 93) 0 16 C 3 0.000040( 15) 2 0.000069( 55) 1 -0.000052( 94) 0 17 H 1 -0.000275( 16) 2 -0.000277( 56) 3 0.000890( 95) 0 18 H 2 0.000013( 17) 1 0.000039( 57) 6 -0.000142( 96) 0 19 H 4 -0.000018( 18) 3 0.000030( 58) 2 0.000161( 97) 0 20 H 5 0.000656( 19) 4 0.000919( 59) 3 0.001051( 98) 0 21 H 7 0.004425( 20) 6 -0.012884( 60) 1 0.026413( 99) 0 22 H 9 -0.000097( 21) 8 -0.000814( 61) 7 -0.000087( 100) 0 23 H 9 -0.000078( 22) 8 0.000325( 62) 7 0.000123( 101) 0 24 H 9 0.000046( 23) 8 0.000302( 63) 7 -0.000058( 102) 0 25 H 10 -0.000037( 24) 8 0.000190( 64) 7 0.000013( 103) 0 26 H 10 0.000097( 25) 8 0.000344( 65) 7 0.000194( 104) 0 27 H 10 0.000280( 26) 8 -0.000943( 66) 7 -0.000315( 105) 0 28 H 11 0.000192( 27) 8 0.000781( 67) 7 0.000129( 106) 0 29 H 11 0.000668( 28) 8 -0.001576( 68) 7 -0.000890( 107) 0 30 H 11 0.000112( 29) 8 0.000066( 69) 7 0.000320( 108) 0 31 H 13 0.000025( 30) 12 -0.000114( 70) 7 0.000183( 109) 0 32 H 13 0.000381( 31) 12 -0.001939( 71) 7 -0.000515( 110) 0 33 H 13 0.000083( 32) 12 0.001055( 72) 7 -0.000279( 111) 0 34 H 14 -0.000368( 33) 12 -0.001557( 73) 7 -0.000118( 112) 0 35 H 14 0.000410( 34) 12 0.001289( 74) 7 0.000924( 113) 0 36 H 14 -0.000310( 35) 12 0.000593( 75) 7 -0.001057( 114) 0 37 H 15 0.000496( 36) 12 -0.000154( 76) 7 -0.001725( 115) 0 38 H 15 0.000611( 37) 12 -0.002334( 77) 7 0.001018( 116) 0 39 H 15 0.000337( 38) 12 0.001762( 78) 7 -0.000162( 117) 0 40 H 16 -0.000010( 39) 3 -0.000022( 79) 2 -0.000024( 118) 0 41 H 16 0.000006( 40) 3 -0.000036( 80) 2 -0.000006( 119) 0 42 H 16 -0.000005( 41) 3 -0.000013( 81) 2 -0.000035( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.053282979 RMS 0.006459470 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 130 on scan point 14 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00120 0.00326 0.00509 0.00697 0.00753 Eigenvalues --- 0.00887 0.01389 0.02232 0.03596 0.04114 Eigenvalues --- 0.05464 0.06839 0.07681 0.07749 0.07859 Eigenvalues --- 0.08007 0.08118 0.08225 0.08282 0.08502 Eigenvalues --- 0.09015 0.09037 0.09193 0.09350 0.10020 Eigenvalues --- 0.10606 0.10687 0.13104 0.13125 0.16144 Eigenvalues --- 0.17055 0.17770 0.17857 0.18324 0.18712 Eigenvalues --- 0.18795 0.19405 0.19646 0.19939 0.20129 Eigenvalues --- 0.20558 0.21133 0.21551 0.21807 0.22380 Eigenvalues --- 0.23113 0.24347 0.26462 0.28168 0.28522 Eigenvalues --- 0.29911 0.30126 0.30264 0.30687 0.31188 Eigenvalues --- 0.31466 0.31718 0.31948 0.32335 0.32568 Eigenvalues --- 0.33033 0.33120 0.33284 0.33686 0.33818 Eigenvalues --- 0.33995 0.34077 0.34215 0.34827 0.35101 Eigenvalues --- 0.35139 0.36042 0.36164 0.36408 0.37620 Eigenvalues --- 0.38104 0.38337 0.38368 0.38406 0.38418 Eigenvalues --- 0.38456 0.38504 0.38528 0.38585 0.38615 Eigenvalues --- 0.38677 0.38760 0.38991 0.39201 0.39289 Eigenvalues --- 0.39473 0.39563 0.39887 0.40291 0.40639 Eigenvalues --- 0.40816 0.41167 0.41247 0.41314 0.41612 Eigenvalues --- 0.42703 0.43798 0.44921 0.46728 0.47272 Eigenvalues --- 0.49216 0.50082 0.51844 0.54436 0.56260 Eigenvalues --- 0.58924 0.61758 0.67911 0.76332 0.83715 Eigenvalues --- 0.98591 2.14095 3.47298 24.156251000.00000 RFO step: Lambda=-9.97450130D-03. Linear search not attempted -- first point. Maximum step size ( 0.100) exceeded in Quadratic search. -- Step size scaled by 0.317 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57452 -0.00210 0.00000 0.00019 0.00019 2.57471 r2 2.54317 -0.00135 0.00000 -0.00030 -0.00030 2.54287 r3 2.54718 0.00089 0.00000 0.00054 0.00054 2.54772 r4 2.57151 0.00249 0.00000 -0.00055 -0.00055 2.57096 r5 2.65334 -0.00059 0.00000 -0.00017 -0.00017 2.65318 r6 2.81250 -0.00080 0.00000 -0.00155 -0.00155 2.81095 r7 3.67081 -0.00476 0.00000 -0.00257 -0.00257 3.66825 r8 3.56250 -0.00027 0.00000 -0.00014 -0.00014 3.56236 r9 3.55029 -0.00001 0.00000 0.00009 0.00009 3.55038 r10 3.55858 -0.00039 0.00000 0.00027 0.00027 3.55884 r11 3.67579 0.00099 0.00000 0.00263 0.00263 3.67841 r12 3.54889 -0.00058 0.00000 -0.00064 -0.00064 3.54825 r13 3.55867 -0.00016 0.00000 -0.00002 -0.00002 3.55865 r14 3.55736 -0.00046 0.00000 -0.00080 -0.00080 3.55656 r15 2.82406 0.00004 0.00000 -0.00007 -0.00007 2.82398 r16 2.01998 -0.00027 0.00000 0.00010 0.00010 2.02007 r17 2.02007 0.00001 0.00000 -0.00004 -0.00004 2.02003 r18 2.02066 -0.00002 0.00000 0.00004 0.00004 2.02071 r19 2.01752 0.00066 0.00000 0.00032 0.00032 2.01784 r20 2.06484 0.00442 0.00000 0.00100 0.00100 2.06584 r21 2.05636 -0.00010 0.00000 -0.00007 -0.00007 2.05629 r22 2.05424 -0.00008 0.00000 0.00007 0.00007 2.05431 r23 2.05639 0.00005 0.00000 0.00013 0.00013 2.05652 r24 2.05700 -0.00004 0.00000 -0.00004 -0.00004 2.05697 r25 2.05633 0.00010 0.00000 -0.00002 -0.00002 2.05631 r26 2.05055 0.00028 0.00000 0.00018 0.00018 2.05073 r27 2.05711 0.00019 0.00000 0.00009 0.00009 2.05720 r28 2.05333 0.00067 0.00000 0.00019 0.00019 2.05352 r29 2.05559 0.00011 0.00000 -0.00018 -0.00018 2.05541 r30 2.05695 0.00002 0.00000 -0.00001 -0.00001 2.05693 r31 2.05277 0.00038 0.00000 0.00006 0.00006 2.05283 r32 2.05459 0.00008 0.00000 -0.00004 -0.00004 2.05456 r33 2.05634 -0.00037 0.00000 0.00003 0.00003 2.05637 r34 2.05632 0.00041 0.00000 0.00006 0.00006 2.05638 r35 2.05580 -0.00031 0.00000 -0.00019 -0.00019 2.05561 r36 2.05403 0.00050 0.00000 0.00014 0.00014 2.05418 r37 2.05302 0.00061 0.00000 -0.00034 -0.00034 2.05268 r38 2.05743 0.00034 0.00000 0.00017 0.00017 2.05760 r39 2.04038 -0.00001 0.00000 -0.00003 -0.00003 2.04035 r40 2.03822 0.00001 0.00000 0.00011 0.00011 2.03833 r41 2.03733 -0.00001 0.00000 -0.00006 -0.00006 2.03727 a1 2.11919 -0.01159 0.00000 0.00026 0.00026 2.11946 a2 2.08648 -0.00645 0.00000 0.00000 0.00000 2.08648 a3 2.12129 -0.00136 0.00000 -0.00014 -0.00014 2.12115 a4 2.10673 -0.01162 0.00000 -0.00027 -0.00027 2.10646 a5 2.11908 0.00947 0.00000 0.00244 0.00244 2.12152 a6 1.97645 0.01302 0.00000 0.00514 0.00514 1.98159 a7 1.88518 -0.00291 0.00000 -0.00485 -0.00485 1.88033 a8 1.87529 0.00005 0.00000 -0.00068 -0.00068 1.87461 a9 1.96324 -0.00442 0.00000 0.00538 0.00538 1.96862 a10 1.93189 0.00006 0.00000 -0.00612 -0.00612 1.92577 a11 1.91127 -0.00355 0.00000 -0.00012 -0.00012 1.91115 a12 1.85758 -0.00169 0.00000 0.00085 0.00085 1.85843 a13 1.95200 -0.00380 0.00000 -0.00417 -0.00417 1.94784 a14 2.10320 0.00007 0.00000 0.00099 0.00099 2.10419 a15 2.07717 -0.00028 0.00000 0.00009 0.00009 2.07727 a16 2.12646 0.00004 0.00000 -0.00034 -0.00034 2.12612 a17 2.03490 0.00003 0.00000 -0.00017 -0.00017 2.03472 a18 2.07549 0.00092 0.00000 0.00036 0.00036 2.07584 a19 1.87559 -0.01288 0.00000 -0.00227 -0.00227 1.87332 a20 1.91602 -0.00081 0.00000 0.00139 0.00139 1.91742 a21 1.96966 0.00033 0.00000 -0.00026 -0.00026 1.96940 a22 1.94867 0.00030 0.00000 -0.00104 -0.00104 1.94764 a23 1.91210 0.00019 0.00000 0.00032 0.00032 1.91242 a24 1.94817 0.00034 0.00000 0.00081 0.00081 1.94899 a25 1.97638 -0.00094 0.00000 -0.00108 -0.00108 1.97530 a26 1.90472 0.00078 0.00000 -0.00081 -0.00081 1.90390 a27 1.96714 -0.00158 0.00000 -0.00007 -0.00007 1.96707 a28 1.97327 0.00007 0.00000 0.00138 0.00138 1.97465 a29 1.90501 -0.00011 0.00000 0.00032 0.00032 1.90533 a30 1.97245 -0.00194 0.00000 -0.00058 -0.00058 1.97187 a31 1.95777 0.00106 0.00000 -0.00013 -0.00013 1.95764 a32 1.92573 -0.00156 0.00000 -0.00175 -0.00175 1.92398 a33 1.95150 0.00129 0.00000 0.00182 0.00182 1.95332 a34 1.95897 0.00059 0.00000 -0.00013 -0.00013 1.95884 a35 1.96086 -0.00015 0.00000 -0.00199 -0.00199 1.95887 a36 1.97814 -0.00233 0.00000 -0.00199 -0.00199 1.97615 a37 1.89770 0.00176 0.00000 0.00373 0.00373 1.90143 a38 1.90610 -0.00002 0.00000 -0.00008 -0.00008 1.90602 a39 1.90181 -0.00004 0.00000 0.00014 0.00014 1.90195 a40 1.90033 -0.00001 0.00000 0.00003 0.00003 1.90036 d1 0.00094 -0.00798 0.00000 -0.00041 -0.00041 0.00053 d2 -0.00170 -0.00338 0.00000 0.00096 0.00096 -0.00073 d3 -0.00006 -0.00892 0.00000 -0.00158 -0.00158 -0.00165 d4 3.13884 -0.00465 0.00000 -0.00912 -0.00912 3.12972 d6 5.72250 -0.00044 0.00000 -0.00448 -0.00448 5.71802 d7 3.67340 -0.00062 0.00000 -0.00330 -0.00330 3.67011 d8 1.54691 0.00070 0.00000 -0.00351 -0.00351 1.54341 d10 3.16454 -0.00260 0.00000 0.00272 0.00272 3.16726 d11 1.09436 0.00060 0.00000 0.00174 0.00174 1.09610 d12 5.30294 -0.00112 0.00000 0.00505 0.00505 5.30799 d13 3.11086 -0.00005 0.00000 0.00058 0.00058 3.11144 d14 3.13778 0.00089 0.00000 0.00073 0.00073 3.13851 d15 3.14196 -0.00014 0.00000 -0.00166 -0.00166 3.14030 d16 3.14007 0.00016 0.00000 0.00155 0.00155 3.14162 d17 3.14477 0.00105 0.00000 0.00168 0.00168 3.14645 d18 6.39291 0.02641 0.00000 0.06594 0.06594 6.45884 d19 3.26964 -0.00009 0.00000 0.00645 0.00645 3.27609 d20 1.18461 0.00012 0.00000 0.00591 0.00591 1.19051 d21 5.34144 -0.00006 0.00000 0.00751 0.00751 5.34895 d22 3.03296 0.00001 0.00000 -0.00412 -0.00412 3.02884 d23 0.96614 0.00019 0.00000 -0.00480 -0.00480 0.96133 d24 5.12126 -0.00031 0.00000 -0.00479 -0.00479 5.11646 d25 3.11553 0.00013 0.00000 -0.00448 -0.00448 3.11105 d26 1.04280 -0.00089 0.00000 -0.00403 -0.00403 1.03876 d27 5.18590 0.00032 0.00000 -0.00516 -0.00516 5.18074 d28 3.24467 0.00018 0.00000 -0.00620 -0.00620 3.23847 d29 1.16625 -0.00052 0.00000 -0.00637 -0.00637 1.15989 d30 5.31432 -0.00028 0.00000 -0.00586 -0.00586 5.30847 d31 3.10617 -0.00012 0.00000 -0.00574 -0.00574 3.10042 d32 1.02682 0.00092 0.00000 -0.00527 -0.00527 1.02155 d33 5.19041 -0.00106 0.00000 -0.00782 -0.00782 5.18258 d34 1.16485 -0.00172 0.00000 -0.01017 -0.01017 1.15468 d35 -0.98697 0.00102 0.00000 -0.00533 -0.00533 -0.99230 d36 3.22392 -0.00016 0.00000 -0.00761 -0.00761 3.21630 d37 -1.67453 -0.00002 0.00000 -0.01897 -0.01897 -1.69349 d38 2.50305 -0.00001 0.00000 -0.01929 -0.01929 2.48376 d39 0.42445 -0.00003 0.00000 -0.01962 -0.01962 0.40482 d5 8.37605 0.01986 0.00000 0.05964 0.05964 8.43569 d9 4.71239 -0.05328 0.00000 0.00000 0.00000 4.71239 Item Value Threshold Converged? Maximum Force 0.026413 0.002500 NO RMS Force 0.004268 0.001667 NO Maximum Displacement 0.065938 0.010000 NO RMS Displacement 0.009167 0.006667 NO Predicted change in Energy=-2.711061D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.362479( 1) 3 3 N 2 1.345628( 2) 1 121.436( 42) 4 4 C 3 1.348197( 3) 2 119.547( 43) 1 0.031( 82) 0 5 5 C 4 1.360493( 4) 3 121.533( 44) 2 -0.042( 83) 0 6 6 C 1 1.404002( 5) 2 120.691( 45) 3 -0.094( 84) 0 7 7 C 6 1.487491( 6) 1 121.554( 46) 2 179.320( 85) 0 8 8 Si 7 1.941152( 7) 6 113.537( 47) 1 483.330( 86) 0 9 9 C 8 1.885118( 8) 7 107.735( 48) 6 327.619( 87) 0 10 10 C 8 1.878782( 9) 7 107.407( 49) 6 210.282( 88) 0 11 11 C 8 1.883258( 10) 7 112.794( 50) 6 88.431( 89) 0 12 12 Si 7 1.946532( 11) 6 110.338( 51) 1 270.000( 90) 0 13 13 C 12 1.877650( 12) 7 109.501( 52) 6 181.471( 91) 0 14 14 C 12 1.883158( 13) 7 106.480( 53) 6 62.802( 92) 0 15 15 C 12 1.882048( 14) 7 111.603( 54) 6 304.125( 93) 0 16 16 C 3 1.494387( 15) 2 120.561( 55) 1 178.273( 94) 0 17 17 H 1 1.068976( 16) 2 119.019( 56) 3 179.823( 95) 0 18 18 H 2 1.068952( 17) 1 121.818( 57) 6 179.926( 96) 0 19 19 H 4 1.069311( 18) 3 116.581( 58) 2 180.002( 97) 0 20 20 H 5 1.067797( 19) 4 118.937( 59) 3 180.278( 98) 0 21 21 H 7 1.093195( 20) 6 107.334( 60) 1 370.064( 99) 0 22 22 H 9 1.088143( 21) 8 109.860( 61) 7 187.706(100) 0 23 23 H 9 1.087095( 22) 8 112.838( 62) 7 68.211(101) 0 24 24 H 9 1.088263( 23) 8 111.591( 63) 7 306.472(102) 0 25 25 H 10 1.088500( 24) 8 109.573( 64) 7 173.540(103) 0 26 26 H 10 1.088152( 25) 8 111.669( 65) 7 55.080(104) 0 27 27 H 10 1.085199( 26) 8 113.176( 66) 7 293.152(105) 0 28 28 H 11 1.088623( 27) 8 109.086( 67) 7 178.250(106) 0 29 29 H 11 1.086676( 28) 8 112.705( 68) 7 59.517(107) 0 30 30 H 11 1.087674( 29) 8 113.139( 69) 7 296.835(108) 0 31 31 H 13 1.088483( 30) 12 109.167( 70) 7 185.551(109) 0 32 32 H 13 1.086311( 31) 12 112.980( 71) 7 66.457(110) 0 33 33 H 13 1.087224( 32) 12 112.165( 72) 7 304.153(111) 0 34 34 H 14 1.088186( 33) 12 110.236( 73) 7 177.641(112) 0 35 35 H 14 1.088189( 34) 12 111.917( 74) 7 58.530(113) 0 36 36 H 14 1.087784( 35) 12 112.233( 75) 7 296.940(114) 0 37 37 H 15 1.087024( 36) 12 112.235( 76) 7 66.158(115) 0 38 38 H 15 1.086233( 37) 12 113.225( 77) 7 -56.854(116) 0 39 39 H 15 1.088835( 38) 12 108.944( 78) 7 184.281(117) 0 40 40 H 16 1.079708( 39) 3 109.207( 79) 2 -97.030(118) 0 41 41 H 16 1.078637( 40) 3 108.974( 80) 2 142.309(119) 0 42 42 H 16 1.078075( 41) 3 108.883( 81) 2 23.195(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.362479 3 7 0 1.148122 0.000000 2.064284 4 6 0 2.327084 0.000626 1.410309 5 6 0 2.386799 0.000411 0.051127 6 6 0 1.207343 0.001987 -0.716617 7 6 0 1.229814 -0.013019 -2.203862 8 14 0 2.207765 1.473665 -2.979395 9 6 0 1.997433 2.957989 -1.836499 10 6 0 1.417686 1.861370 -4.639298 11 6 0 4.042209 1.106716 -3.195784 12 14 0 1.254094 -1.844875 -2.861664 13 6 0 1.327653 -1.836218 -4.737853 14 6 0 -0.354622 -2.639283 -2.289622 15 6 0 2.699797 -2.817468 -2.150250 16 6 0 1.125614 0.038790 3.557999 17 1 0 -0.934774 -0.002884 -0.518555 18 1 0 -0.908319 -0.000324 1.926051 19 1 0 3.209371 0.000566 2.014458 20 1 0 3.343051 -0.003610 -0.424011 21 1 0 0.205986 0.157975 -2.546810 22 1 0 2.416593 3.846753 -2.303896 23 1 0 2.501159 2.830048 -0.881687 24 1 0 0.947692 3.163974 -1.636673 25 1 0 1.864895 2.762789 -5.054365 26 1 0 0.350414 2.049900 -4.542032 27 1 0 1.550491 1.070668 -5.370606 28 1 0 4.524307 1.964537 -3.661430 29 1 0 4.225628 0.250442 -3.839227 30 1 0 4.557188 0.932081 -2.253800 31 1 0 1.241623 -2.857799 -5.103594 32 1 0 2.260675 -1.435538 -5.123854 33 1 0 0.511484 -1.268384 -5.177726 34 1 0 -0.423841 -3.659447 -2.661942 35 1 0 -1.226360 -2.103351 -2.659762 36 1 0 -0.426407 -2.688833 -1.205341 37 1 0 2.609032 -2.963218 -1.076872 38 1 0 3.664289 -2.360488 -2.352305 39 1 0 2.716568 -3.807631 -2.602864 40 1 0 1.260933 1.057582 3.888939 41 1 0 1.917504 -0.587848 3.937067 42 1 0 0.176657 -0.339354 3.902579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362479 0.000000 3 N 2.362087 1.345628 0.000000 4 C 2.721083 2.327575 1.348197 0.000000 5 C 2.387347 2.723317 2.363710 1.360493 0.000000 6 C 1.404002 2.404230 2.781533 2.403671 1.407320 7 C 2.523811 3.772453 4.268948 3.777092 2.534516 8 Si 3.990327 5.088986 5.360339 4.631801 3.374403 9 C 4.013996 4.793005 4.968616 4.404138 3.530157 10 C 5.195924 6.441728 6.962427 6.394304 5.138330 11 C 5.270418 6.192095 6.104824 5.037974 3.808770 12 Si 3.628421 4.776997 5.261156 4.775661 3.629387 13 C 5.251820 6.507566 7.047908 6.494056 5.237302 14 C 3.511971 4.519891 5.308536 5.277325 4.467939 15 C 4.455402 5.250361 5.301709 4.556112 3.589495 16 C 3.732006 2.467553 1.494387 2.461211 3.726957 17 H 1.068976 2.100500 3.318060 3.789492 3.370074 18 H 2.129488 1.068952 2.061082 3.276251 3.791193 19 H 3.789209 3.274925 2.061851 1.069311 2.128684 20 H 3.369835 3.790455 3.318033 2.096888 1.067797 21 H 2.560005 3.917898 4.709009 4.492505 3.395592 22 H 5.093659 5.837785 5.957141 5.347525 4.510141 23 H 3.878446 4.393319 4.303328 3.645433 2.981622 24 H 3.686129 4.461363 4.873191 4.603650 3.863655 25 H 6.054539 7.230956 7.669546 7.045224 5.828307 26 H 4.995491 6.260042 6.962891 6.598266 5.426268 27 H 5.691552 6.991766 7.522355 6.908610 5.589280 28 H 6.142868 7.040484 6.931222 5.865771 4.712729 29 H 5.714746 6.706445 6.662223 5.587889 4.310297 30 H 5.168787 5.891877 5.579997 4.389381 3.300195 31 H 5.979575 7.177656 7.717139 7.195815 6.004327 32 H 5.781462 7.017402 7.414033 6.690461 5.371991 33 H 5.355302 6.681668 7.379757 6.950467 5.698030 34 H 4.545012 5.455929 6.180602 6.127557 5.353037 35 H 3.605881 4.701752 5.690243 5.798204 4.982936 36 H 2.977330 3.742372 4.516571 4.653657 4.089605 37 H 4.092354 4.640920 4.558704 3.879424 3.178814 38 H 4.953005 5.727001 5.604397 4.638992 3.603097 39 H 5.352821 6.132025 6.224174 5.546177 4.653342 40 H 4.222828 3.015200 2.112007 2.897834 4.136906 41 H 4.418471 3.263570 2.108276 2.626512 3.958133 42 H 3.921287 2.568750 2.106711 3.309279 4.453521 6 7 8 9 10 6 C 0.000000 7 C 1.487491 0.000000 8 Si 2.878688 1.941152 0.000000 9 C 3.258270 3.090483 1.885118 0.000000 10 C 4.346145 3.078958 1.878782 3.065023 0.000000 11 C 3.924686 3.185480 1.883258 3.075058 3.088908 12 Si 2.830956 1.946532 3.454860 4.966993 4.113757 13 C 4.423100 3.123257 3.849948 5.643659 3.699997 14 C 3.448244 3.068396 4.894687 6.088262 5.377540 15 C 3.497435 3.166806 4.398113 5.826463 5.452587 16 C 4.275555 5.763036 6.779929 6.195353 8.402546 17 H 2.151260 2.743320 4.255760 4.370536 5.098043 18 H 3.385222 4.650587 5.995501 5.599267 7.209717 19 H 3.386279 4.659727 5.302056 5.004500 7.137591 20 H 2.155667 2.762921 3.162467 3.546390 4.995381 21 H 2.092045 1.093195 2.434192 3.399103 2.957749 22 H 4.331739 4.039343 2.476177 1.088143 3.223920 23 H 3.114344 3.383415 2.515200 1.087095 4.028882 24 H 3.303344 3.239534 2.499566 1.088263 3.306574 25 H 5.183672 4.029120 2.466760 3.226504 1.088500 26 H 4.422903 3.239756 2.494722 3.295027 1.088152 27 H 4.787426 3.362362 2.512431 4.031334 1.085199 28 H 4.850337 4.109613 2.464242 3.271454 3.258521 29 H 4.349996 3.423264 2.511445 4.038141 3.334628 30 H 3.801246 3.459354 2.517854 3.291017 4.051007 31 H 5.236900 4.062186 4.920085 6.713312 4.745222 32 H 4.753917 3.407724 3.614549 5.493549 3.437299 33 H 4.690368 3.306933 3.902418 5.588745 3.302494 34 H 4.455463 4.029993 5.777107 7.094673 6.146591 35 H 3.759146 3.257318 4.968946 6.057043 5.160286 36 H 3.185672 3.301529 5.235697 6.177375 5.991418 37 H 3.299538 3.446160 4.844227 6.000981 6.114478 38 H 3.780654 3.385161 4.149148 5.597380 5.301099 39 H 4.510973 4.094962 5.319092 6.846757 6.162120 40 H 4.725283 6.186226 6.945763 6.077386 8.567467 41 H 4.744366 6.205994 7.222987 6.775944 8.933227 42 H 4.745081 6.205180 7.400946 6.864744 8.907694 11 12 13 14 15 11 C 0.000000 12 Si 4.073955 0.000000 13 C 4.290414 1.877650 0.000000 14 C 5.846859 1.883158 3.077141 0.000000 15 C 4.277200 1.882048 3.088903 3.062784 0.000000 16 C 7.433746 6.691545 8.507505 6.599837 6.574220 17 H 5.759265 3.697869 5.126614 3.228600 4.877952 18 H 7.208777 5.567820 7.264826 5.004257 6.129522 19 H 5.391087 5.568243 7.246265 6.180288 5.054284 20 H 3.066655 3.700831 5.101913 4.909182 3.363254 21 H 4.004733 2.282339 3.167904 2.864451 3.902514 22 H 3.308458 5.835849 6.277428 7.053262 6.672006 23 H 3.271048 5.227847 6.166132 6.328614 5.791645 24 H 4.029786 5.165564 5.896067 5.983323 6.253902 25 H 3.307204 5.139220 4.641086 6.461613 6.345882 26 H 4.041204 4.336997 4.011889 5.249654 5.910287 27 H 3.307538 3.857853 2.983290 5.185138 5.177760 28 H 1.088623 5.083851 5.081636 6.846967 5.336673 29 H 1.086676 3.765103 3.682383 5.632982 3.820063 30 H 1.087674 4.357914 4.925840 6.073039 4.185660 31 H 5.215400 2.460167 1.088483 3.242558 3.293955 32 H 3.654363 2.509635 1.086311 4.040006 3.308305 33 H 4.694168 2.499591 1.087224 3.312197 4.044006 34 H 6.553388 2.479521 3.271284 1.088186 3.275343 35 H 6.192711 2.502045 3.303453 1.088189 4.022969 36 H 6.191654 2.505944 4.035135 1.087784 3.268416 37 H 4.807093 2.504402 4.039164 3.218531 1.087024 38 H 3.588284 2.516812 3.380173 4.029057 1.086233 39 H 5.124420 2.461344 3.220828 3.300812 1.088835 40 H 7.611256 7.348126 9.099455 7.379123 7.318344 41 H 7.633053 6.945717 8.784111 6.938487 6.529826 42 H 8.210991 7.013020 8.844346 6.626861 7.010280 16 17 18 19 20 16 C 0.000000 17 H 4.567847 0.000000 18 H 2.608000 2.444750 0.000000 19 H 2.593457 4.856965 4.118639 0.000000 20 H 4.557985 4.278870 4.857670 2.442135 0.000000 21 H 6.174837 2.332601 4.612290 5.463539 3.791248 22 H 7.108377 5.407293 6.614189 5.836937 4.383787 23 H 5.421629 4.467999 5.245850 4.110376 2.991299 24 H 6.064903 3.850047 5.113762 5.334145 4.152335 25 H 9.063085 6.005054 8.003232 7.707513 5.592682 26 H 8.381885 4.696169 6.901009 7.440495 5.489160 27 H 8.998071 5.556209 7.773930 7.644356 5.369930 28 H 8.208518 6.599241 8.037042 6.148329 3.968608 29 H 8.023331 6.141726 7.723907 5.946499 3.536550 30 H 6.808133 5.834972 6.943508 4.571910 2.387001 31 H 9.133831 5.823215 7.886909 7.918898 5.870340 32 H 8.878996 5.785514 7.861522 7.342883 5.030952 33 H 8.854307 5.039943 7.354418 7.785650 5.675847 34 H 7.400367 4.269147 5.888429 6.961656 5.706396 35 H 6.984347 3.013594 5.055053 6.778681 5.503364 36 H 5.704218 2.818587 4.155231 5.551473 4.693582 37 H 5.717920 4.651221 5.492545 4.324436 3.118379 38 H 6.865355 5.483823 6.692044 4.984993 3.062088 39 H 7.435208 5.670338 6.938765 6.005405 4.428369 40 H 1.079708 5.037035 3.110908 2.902994 4.905394 41 H 1.078637 5.322616 3.517761 2.389891 4.625206 42 H 1.078075 4.571095 2.280083 3.588578 5.371979 21 22 23 24 25 21 H 0.000000 22 H 4.307304 0.000000 23 H 3.896207 1.750291 0.000000 24 H 3.227151 1.751869 1.759196 0.000000 25 H 3.978048 3.007395 4.221445 3.561296 0.000000 26 H 2.753389 3.536527 4.316533 3.168440 1.750528 27 H 3.257994 4.226285 4.914222 4.322910 1.749895 28 H 4.811854 3.134979 3.545308 4.281409 3.106436 29 H 4.223318 4.308515 4.286631 4.907624 3.655340 30 H 4.429227 3.616625 3.116445 4.288433 4.294543 31 H 4.087124 7.360019 7.194619 6.954688 5.655255 32 H 3.660899 5.989914 6.020717 5.919448 4.217513 33 H 3.008247 6.168709 6.261941 5.689915 4.254092 34 H 3.870743 8.033636 7.337471 7.035009 7.225449 35 H 2.679173 6.985806 6.433846 5.789466 6.242539 36 H 3.209950 7.211335 6.255673 6.027400 7.055865 37 H 4.204425 6.922306 5.797557 6.373061 7.011515 38 H 4.282563 6.331582 5.518809 6.197718 6.065222 39 H 4.693846 7.666091 6.860585 7.257115 7.064391 40 H 6.583394 6.889574 5.238194 5.921773 9.124428 41 H 6.747311 7.672314 5.936587 6.788467 9.595593 42 H 6.468602 7.814162 6.191738 6.599327 9.628099 26 27 28 29 30 26 H 0.000000 27 H 1.756592 0.000000 28 H 4.266629 3.544554 0.000000 29 H 4.330043 3.189710 1.748983 0.000000 30 H 4.917568 4.332888 1.745987 1.757311 0.000000 31 H 5.019474 3.949627 6.009224 4.490443 5.785974 32 H 4.016950 2.616546 4.338574 2.890301 4.372277 33 H 3.382464 2.566691 5.371562 4.230045 5.455192 34 H 6.060598 5.797313 7.557270 6.187956 6.786705 35 H 4.824795 5.013379 7.114859 6.054392 6.544317 36 H 5.847440 5.949068 7.224665 6.100666 6.248720 37 H 6.499234 5.985725 5.884810 4.535593 4.511521 38 H 5.935334 5.034989 4.599922 3.056631 3.412914 39 H 6.608307 5.728694 6.140554 4.502645 5.096528 40 H 8.537858 9.264081 8.275280 8.316577 6.972396 41 H 9.017129 9.461404 8.428954 8.154810 6.899635 42 H 8.777823 9.479849 9.023536 8.756574 7.662023 31 32 33 34 35 31 H 0.000000 32 H 1.749773 0.000000 33 H 1.750669 1.757985 0.000000 34 H 3.062364 4.267717 3.594604 0.000000 35 H 3.554216 4.321705 3.171342 1.750851 0.000000 36 H 4.243495 4.913848 4.321707 1.750367 1.760130 37 H 4.253870 4.339727 4.908072 3.492206 4.237352 38 H 3.699489 3.241473 4.372170 4.300695 4.907046 39 H 3.054716 3.491426 4.235573 3.144458 4.295869 40 H 9.807968 9.404551 9.390219 8.246386 7.685286 41 H 9.345750 9.106956 9.247674 7.646146 7.463162 42 H 9.412113 9.328518 9.133846 7.380824 6.938621 36 37 38 39 40 36 H 0.000000 37 H 3.050521 0.000000 38 H 4.261118 1.761698 0.000000 39 H 3.617052 1.747355 1.747906 0.000000 40 H 6.544802 6.530198 7.510823 8.242128 0.000000 41 H 6.029297 5.591080 6.763854 7.333226 1.772242 42 H 5.654607 6.131561 7.441245 7.797491 1.768409 41 42 41 H 0.000000 42 H 1.758830 0.000000 Interatomic angles: C1-C2-N3=121.4359 C2-N3-C4=119.5467 N3-C4-C5=121.533 C2-C1-C6=120.6912 C1-C6-C7=121.554 C6-C7-Si8=113.5369 C7-Si8-C9=107.7349 C7-Si8-C10=107.4073 C9-Si8-C10=109.0405 C7-Si8-C11=112.7939 C9-Si8-C11=109.376 C10-Si8-C11=110.3846 C6-C7-Si12=110.3383 Si8-C7-Si12=125.4126 C7-Si12-C13=109.5009 C7-Si12-C14=106.4804 C13-Si12-C14=109.8125 C7-Si12-C15=111.6029 C13-Si12-C15=110.487 C14-Si12-C15=108.8676 C2-N3-C16=120.5612 C4-N3-C16=119.8687 C2-C1-H17=119.0187 C6-C1-H17=120.2901 C1-C2-H18=121.8178 N3-C2-H18=116.7463 N3-C4-H19=116.5811 C5-C4-H19=121.8859 C4-C5-H20=118.9371 C6-C7-H21=107.3335 Si8-C7-H21=103.1029 Si12-C7-H21= 93.0306 Si8-C9-H22=109.8599 Si8-C9-H23=112.8382 H22-C9-H23=107.1516 Si8-C9-H24=111.5914 H22-C9-H24=107.2082 H23-C9-H24=107.9368 Si8-C10-H25=109.5735 Si8-C10-H26=111.6687 H25-C10-H26=107.0719 Si8-C10-H27=113.1763 H25-C10-H27=107.2263 H26-C10-H27=107.8488 Si8-C11-H28=109.0857 Si8-C11-H29=112.7049 H28-C11-H29=107.0312 Si8-C11-H30=113.1394 H28-C11-H30=106.6956 H29-C11-H30=107.8409 Si12-C13-H31=109.1671 Si12-C13-H32=112.9796 H31-C13-H32=107.1373 Si12-C13-H33=112.1645 H31-C13-H33=107.1517 H32-C13-H33=107.9604 Si12-C14-H34=110.2359 Si12-C14-H35=111.9168 H34-C14-H35=107.1202 Si12-C14-H36=112.2333 H34-C14-H36=107.1062 H35-C14-H36=107.9759 Si12-C15-H37=112.2349 Si12-C15-H38=113.2249 H37-C15-H38=108.3142 Si12-C15-H39=108.9441 H37-C15-H39=106.8474 H38-C15-H39=106.9524 N3-C16-H40=109.2066 N3-C16-H41=108.9739 H40-C16-H41=110.3924 N3-C16-H42=108.8829 H40-C16-H42=110.0793 H41-C16-H42=109.2765 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.666667 0.337333 -1.301034 2 6 0 3.017190 0.302382 -1.124357 3 7 0 3.562360 -0.081086 0.044599 4 6 0 2.759615 -0.440185 1.066501 5 6 0 1.404529 -0.424122 0.946385 6 6 0 0.798134 -0.030482 -0.261043 7 6 0 -0.679264 0.014738 -0.428017 8 14 0 -1.550606 -1.685502 -0.084482 9 6 0 -0.364654 -3.054471 -0.607084 10 6 0 -3.085727 -1.758831 -1.165152 11 6 0 -2.011835 -1.916148 1.726796 12 14 0 -1.365969 1.759820 0.093629 13 6 0 -3.235186 1.776331 -0.083361 14 6 0 -0.601759 3.010035 -1.089261 15 6 0 -0.866998 2.203047 1.853368 16 6 0 5.046584 -0.148999 0.204792 17 1 0 1.275129 0.650922 -2.245000 18 1 0 3.694860 0.577363 -1.903977 19 1 0 3.242825 -0.736471 1.973225 20 1 0 0.808161 -0.712513 1.783861 21 1 0 -0.882075 0.187395 -1.488268 22 1 0 -0.867606 -4.018132 -0.557564 23 1 0 0.513560 -3.118066 0.030468 24 1 0 -0.025457 -2.920647 -1.632439 25 1 0 -3.540267 -2.744755 -1.086547 26 1 0 -2.846192 -1.600255 -2.214700 27 1 0 -3.841617 -1.033045 -0.883153 28 1 0 -2.521833 -2.870565 1.845501 29 1 0 -2.688392 -1.146589 2.088619 30 1 0 -1.148614 -1.938747 2.388139 31 1 0 -3.604005 2.781187 0.114206 32 1 0 -3.733197 1.109538 0.614811 33 1 0 -3.554466 1.509313 -1.087760 34 1 0 -0.979279 4.008365 -0.877216 35 1 0 -0.845184 2.789148 -2.126618 36 1 0 0.481564 3.052026 -1.000255 37 1 0 0.206351 2.342521 1.953817 38 1 0 -1.185834 1.468166 2.586987 39 1 0 -1.334861 3.147635 2.126169 40 1 0 5.374400 -1.166008 0.049878 41 1 0 5.307764 0.183033 1.197263 42 1 0 5.506013 0.502572 -0.520898 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5382164 0.3097959 0.2423007 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1422.3239422640 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.67652650 A.U. after 11 cycles Convg = 0.8676D-08 -V/T = 2.0050 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000077724 0.001023119 0.000470707 2 6 -0.000018712 -0.000111156 0.000293049 3 7 0.000151790 0.000094726 -0.000318585 4 6 -0.000126555 0.000023615 0.000453702 5 6 -0.000608287 -0.001188941 -0.001351374 6 6 -0.000191031 -0.001742756 0.001027679 7 6 -0.009033344 -0.001608078 -0.002038238 8 14 0.001717177 -0.005042468 -0.002112009 9 6 -0.000418272 -0.000472440 0.000551180 10 6 -0.000214849 0.000321738 0.000158386 11 6 -0.000282810 0.000344799 0.000411159 12 14 0.012635979 -0.001834807 -0.000335125 13 6 -0.001277473 0.000394638 0.000156199 14 6 -0.000288599 0.001415967 0.000801069 15 6 -0.001107866 -0.000935258 -0.000680304 16 6 -0.000015691 0.000011731 0.000076469 17 1 0.000184667 0.000323128 0.000227833 18 1 -0.000002928 0.000026097 0.000028132 19 1 -0.000009205 -0.000036512 -0.000010120 20 1 0.000170319 -0.000472838 -0.000402127 21 1 -0.002825751 0.009387684 0.003111458 22 1 0.000040945 -0.000213764 -0.000216888 23 1 -0.000092843 0.000237682 -0.000109706 24 1 0.000029374 0.000161676 0.000008577 25 1 -0.000042390 -0.000032056 -0.000054111 26 1 -0.000060041 0.000095906 -0.000096543 27 1 0.000282193 -0.000284914 0.000037633 28 1 0.000321093 -0.000045461 -0.000066736 29 1 -0.000488484 -0.000786645 -0.000088090 30 1 0.000107106 -0.000260788 0.000076946 31 1 -0.000055460 -0.000009230 -0.000011934 32 1 0.000438472 0.000400945 0.000524268 33 1 0.000019478 -0.000110799 -0.000345949 34 1 0.000480411 0.000307996 -0.000224985 35 1 -0.000484139 -0.000347351 -0.000181060 36 1 -0.000027855 -0.000478906 -0.000303825 37 1 0.000289155 0.000538455 0.000500728 38 1 0.000286497 0.001165138 -0.000253876 39 1 0.000440561 -0.000256617 0.000328919 40 1 0.000018185 -0.000001641 -0.000008966 41 1 -0.000008867 -0.000007938 -0.000017577 42 1 -0.000009675 0.000006323 -0.000015966 ------------------------------------------------------------------- Cartesian Forces: Max 0.012635979 RMS 0.001813419 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.001273( 1) 3 N 2 -0.001205( 2) 1 -0.008364( 42) 4 C 3 0.000133( 3) 2 -0.005530( 43) 1 -0.008253( 82) 0 5 C 4 0.001733( 4) 3 -0.001900( 44) 2 -0.003595( 83) 0 6 C 1 -0.000123( 5) 2 -0.007447( 45) 3 -0.008887( 84) 0 7 C 6 0.000438( 6) 1 0.005949( 46) 2 -0.004496( 85) 0 8 Si 7 -0.003526( 7) 6 0.012024( 47) 1 0.016947( 86) 0 9 C 8 -0.000035( 8) 7 -0.000919( 48) 6 -0.000843( 87) 0 10 C 8 -0.000005( 9) 7 0.000012( 49) 6 -0.000442( 88) 0 11 C 8 -0.000227( 10) 7 -0.004650( 50) 6 0.000953( 89) 0 12 Si 7 -0.000085( 11) 6 0.001376( 51) 1 -0.042391( 90) 0 13 C 12 -0.000353( 12) 7 -0.002661( 52) 6 -0.001369( 91) 0 14 C 12 -0.000077( 13) 7 -0.000808( 53) 6 0.000872( 92) 0 15 C 12 -0.000374( 14) 7 -0.004117( 54) 6 -0.002104( 93) 0 16 C 3 0.000034( 15) 2 -0.000043( 55) 1 -0.000043( 94) 0 17 H 1 -0.000273( 16) 2 -0.000221( 56) 3 0.000570( 95) 0 18 H 2 0.000017( 17) 1 0.000045( 57) 6 -0.000045( 96) 0 19 H 4 -0.000013( 18) 3 0.000006( 58) 2 0.000066( 97) 0 20 H 5 0.000333( 19) 4 0.000572( 59) 3 0.000834( 98) 0 21 H 7 0.003139( 20) 6 -0.009054( 60) 1 0.017275( 99) 0 22 H 9 -0.000066( 21) 8 -0.000617( 61) 7 0.000024( 100) 0 23 H 9 -0.000167( 22) 8 0.000437( 62) 7 0.000119( 101) 0 24 H 9 0.000004( 23) 8 0.000283( 63) 7 -0.000173( 102) 0 25 H 10 -0.000023( 24) 8 0.000146( 64) 7 0.000026( 103) 0 26 H 10 0.000067( 25) 8 0.000234( 65) 7 0.000131( 104) 0 27 H 10 0.000217( 26) 8 -0.000660( 66) 7 -0.000203( 105) 0 28 H 11 0.000135( 27) 8 0.000621( 67) 7 -0.000037( 106) 0 29 H 11 0.000590( 28) 8 -0.001202( 68) 7 -0.000792( 107) 0 30 H 11 0.000159( 29) 8 0.000187( 69) 7 0.000430( 108) 0 31 H 13 0.000017( 30) 12 0.000009( 70) 7 0.000106( 109) 0 32 H 13 0.000338( 31) 12 -0.001420( 71) 7 -0.000353( 110) 0 33 H 13 0.000067( 32) 12 0.000711( 72) 7 -0.000171( 111) 0 34 H 14 -0.000242( 33) 12 -0.001150( 73) 7 -0.000132( 112) 0 35 H 14 0.000278( 34) 12 0.000889( 74) 7 0.000670( 113) 0 36 H 14 -0.000279( 35) 12 0.000531( 75) 7 -0.000802( 114) 0 37 H 15 0.000398( 36) 12 -0.000039( 76) 7 -0.001297( 115) 0 38 H 15 0.000792( 37) 12 -0.001765( 77) 7 0.000700( 116) 0 39 H 15 0.000103( 38) 12 0.001222( 78) 7 -0.000133( 117) 0 40 H 16 -0.000002( 39) 3 -0.000019( 79) 2 -0.000035( 118) 0 41 H 16 -0.000008( 40) 3 -0.000032( 80) 2 -0.000022( 119) 0 42 H 16 0.000001( 41) 3 -0.000035( 81) 2 -0.000019( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.042391063 RMS 0.005075553 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 2 out of a maximum of 130 on scan point 14 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 Trust test= 1.01D+00 RLast= 1.00D-01 DXMaxT set to 1.41D-01 Maximum step size ( 0.141) exceeded in linear search. -- Step size scaled by 0.707 Quartic linear search produced a step of 1.41421. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57471 -0.00127 0.00027 0.00000 0.00027 2.57499 r2 2.54287 -0.00121 -0.00043 0.00000 -0.00043 2.54244 r3 2.54772 0.00013 0.00077 0.00000 0.00077 2.54849 r4 2.57096 0.00173 -0.00078 0.00000 -0.00078 2.57018 r5 2.65318 -0.00012 -0.00023 0.00000 -0.00023 2.65295 r6 2.81095 0.00044 -0.00219 0.00000 -0.00219 2.80876 r7 3.66825 -0.00353 -0.00363 0.00000 -0.00363 3.66461 r8 3.56236 -0.00004 -0.00020 0.00000 -0.00020 3.56216 r9 3.55038 0.00000 0.00013 0.00000 0.00013 3.55051 r10 3.55884 -0.00023 0.00038 0.00000 0.00038 3.55922 r11 3.67841 -0.00009 0.00371 0.00000 0.00371 3.68213 r12 3.54825 -0.00035 -0.00091 0.00000 -0.00091 3.54734 r13 3.55865 -0.00008 -0.00003 0.00000 -0.00003 3.55862 r14 3.55656 -0.00037 -0.00113 0.00000 -0.00113 3.55542 r15 2.82398 0.00003 -0.00010 0.00000 -0.00010 2.82388 r16 2.02007 -0.00027 0.00014 0.00000 0.00014 2.02021 r17 2.02003 0.00002 -0.00006 0.00000 -0.00006 2.01997 r18 2.02071 -0.00001 0.00006 0.00000 0.00006 2.02076 r19 2.01784 0.00033 0.00046 0.00000 0.00046 2.01830 r20 2.06584 0.00314 0.00141 0.00000 0.00141 2.06725 r21 2.05629 -0.00007 -0.00009 0.00000 -0.00009 2.05620 r22 2.05431 -0.00017 0.00010 0.00000 0.00010 2.05441 r23 2.05652 0.00000 0.00018 0.00000 0.00018 2.05670 r24 2.05697 -0.00002 -0.00005 0.00000 -0.00005 2.05692 r25 2.05631 0.00007 -0.00003 0.00000 -0.00003 2.05628 r26 2.05073 0.00022 0.00025 0.00000 0.00025 2.05098 r27 2.05720 0.00013 0.00012 0.00000 0.00012 2.05732 r28 2.05352 0.00059 0.00027 0.00000 0.00027 2.05379 r29 2.05541 0.00016 -0.00026 0.00000 -0.00026 2.05515 r30 2.05693 0.00002 -0.00001 0.00000 -0.00001 2.05692 r31 2.05283 0.00034 0.00008 0.00000 0.00008 2.05291 r32 2.05456 0.00007 -0.00005 0.00000 -0.00005 2.05450 r33 2.05637 -0.00024 0.00004 0.00000 0.00004 2.05641 r34 2.05638 0.00028 0.00009 0.00000 0.00009 2.05647 r35 2.05561 -0.00028 -0.00027 0.00000 -0.00027 2.05535 r36 2.05418 0.00040 0.00020 0.00000 0.00020 2.05438 r37 2.05268 0.00079 -0.00048 0.00000 -0.00048 2.05220 r38 2.05760 0.00010 0.00024 0.00000 0.00024 2.05784 r39 2.04035 0.00000 -0.00004 0.00000 -0.00004 2.04031 r40 2.03833 -0.00001 0.00016 0.00000 0.00016 2.03849 r41 2.03727 0.00000 -0.00009 0.00000 -0.00009 2.03718 a1 2.11946 -0.00836 0.00037 0.00000 0.00037 2.11983 a2 2.08648 -0.00553 0.00000 0.00000 0.00000 2.08649 a3 2.12115 -0.00190 -0.00020 0.00000 -0.00020 2.12095 a4 2.10646 -0.00745 -0.00039 0.00000 -0.00039 2.10607 a5 2.12152 0.00595 0.00345 0.00000 0.00345 2.12497 a6 1.98159 0.01202 0.00727 0.00000 0.00727 1.98886 a7 1.88033 -0.00092 -0.00686 0.00000 -0.00686 1.87346 a8 1.87461 0.00001 -0.00097 0.00000 -0.00097 1.87364 a9 1.96862 -0.00465 0.00761 0.00000 0.00761 1.97624 a10 1.92577 0.00138 -0.00866 0.00000 -0.00866 1.91711 a11 1.91115 -0.00266 -0.00016 0.00000 -0.00016 1.91099 a12 1.85843 -0.00081 0.00120 0.00000 0.00120 1.85963 a13 1.94784 -0.00412 -0.00589 0.00000 -0.00589 1.94195 a14 2.10419 -0.00004 0.00141 0.00000 0.00141 2.10560 a15 2.07727 -0.00022 0.00013 0.00000 0.00013 2.07740 a16 2.12612 0.00005 -0.00048 0.00000 -0.00048 2.12564 a17 2.03472 0.00001 -0.00025 0.00000 -0.00025 2.03448 a18 2.07584 0.00057 0.00050 0.00000 0.00050 2.07635 a19 1.87332 -0.00905 -0.00321 0.00000 -0.00321 1.87011 a20 1.91742 -0.00062 0.00197 0.00000 0.00197 1.91939 a21 1.96940 0.00044 -0.00037 0.00000 -0.00037 1.96902 a22 1.94764 0.00028 -0.00146 0.00000 -0.00146 1.94617 a23 1.91242 0.00015 0.00045 0.00000 0.00045 1.91286 a24 1.94899 0.00023 0.00115 0.00000 0.00115 1.95014 a25 1.97530 -0.00066 -0.00153 0.00000 -0.00153 1.97377 a26 1.90390 0.00062 -0.00115 0.00000 -0.00115 1.90276 a27 1.96707 -0.00120 -0.00010 0.00000 -0.00010 1.96697 a28 1.97465 0.00019 0.00196 0.00000 0.00196 1.97661 a29 1.90533 0.00001 0.00045 0.00000 0.00045 1.90578 a30 1.97187 -0.00142 -0.00082 0.00000 -0.00082 1.97105 a31 1.95764 0.00071 -0.00018 0.00000 -0.00018 1.95746 a32 1.92398 -0.00115 -0.00248 0.00000 -0.00248 1.92150 a33 1.95332 0.00089 0.00257 0.00000 0.00257 1.95589 a34 1.95884 0.00053 -0.00018 0.00000 -0.00018 1.95866 a35 1.95887 -0.00004 -0.00282 0.00000 -0.00282 1.95605 a36 1.97615 -0.00177 -0.00281 0.00000 -0.00281 1.97333 a37 1.90143 0.00122 0.00528 0.00000 0.00528 1.90671 a38 1.90602 -0.00002 -0.00011 0.00000 -0.00011 1.90590 a39 1.90195 -0.00003 0.00020 0.00000 0.00020 1.90215 a40 1.90036 -0.00003 0.00005 0.00000 0.00005 1.90041 d1 0.00053 -0.00825 -0.00058 0.00000 -0.00058 -0.00005 d2 -0.00073 -0.00359 0.00136 0.00000 0.00136 0.00063 d3 -0.00165 -0.00889 -0.00224 0.00000 -0.00224 -0.00388 d4 3.12972 -0.00450 -0.01289 0.00000 -0.01289 3.11683 d6 5.71802 -0.00084 -0.00634 0.00000 -0.00634 5.71168 d7 3.67011 -0.00044 -0.00466 0.00000 -0.00466 3.66545 d8 1.54341 0.00095 -0.00496 0.00000 -0.00496 1.53844 d10 3.16726 -0.00137 0.00384 0.00000 0.00384 3.17110 d11 1.09610 0.00087 0.00246 0.00000 0.00246 1.09856 d12 5.30799 -0.00210 0.00715 0.00000 0.00715 5.31514 d13 3.11144 -0.00004 0.00083 0.00000 0.00083 3.11227 d14 3.13851 0.00057 0.00103 0.00000 0.00103 3.13954 d15 3.14030 -0.00004 -0.00235 0.00000 -0.00235 3.13796 d16 3.14162 0.00007 0.00219 0.00000 0.00219 3.14382 d17 3.14645 0.00083 0.00238 0.00000 0.00238 3.14883 d18 6.45884 0.01727 0.09325 0.00000 0.09325 6.55209 d19 3.27609 0.00002 0.00912 0.00000 0.00912 3.28521 d20 1.19051 0.00012 0.00836 0.00000 0.00836 1.19887 d21 5.34895 -0.00017 0.01062 0.00000 0.01062 5.35957 d22 3.02884 0.00003 -0.00583 0.00000 -0.00583 3.02302 d23 0.96133 0.00013 -0.00679 0.00000 -0.00679 0.95454 d24 5.11646 -0.00020 -0.00677 0.00000 -0.00677 5.10969 d25 3.11105 -0.00004 -0.00634 0.00000 -0.00634 3.10472 d26 1.03876 -0.00079 -0.00570 0.00000 -0.00570 1.03306 d27 5.18074 0.00043 -0.00729 0.00000 -0.00729 5.17345 d28 3.23847 0.00011 -0.00877 0.00000 -0.00877 3.22970 d29 1.15989 -0.00035 -0.00900 0.00000 -0.00900 1.15089 d30 5.30847 -0.00017 -0.00828 0.00000 -0.00828 5.30018 d31 3.10042 -0.00013 -0.00812 0.00000 -0.00812 3.09230 d32 1.02155 0.00067 -0.00745 0.00000 -0.00745 1.01409 d33 5.18258 -0.00080 -0.01107 0.00000 -0.01107 5.17151 d34 1.15468 -0.00130 -0.01439 0.00000 -0.01439 1.14030 d35 -0.99230 0.00070 -0.00754 0.00000 -0.00754 -0.99984 d36 3.21630 -0.00013 -0.01076 0.00000 -0.01076 3.20554 d37 -1.69349 -0.00003 -0.02682 0.00000 -0.02682 -1.72032 d38 2.48376 -0.00002 -0.02728 0.00000 -0.02728 2.45647 d39 0.40482 -0.00002 -0.02775 0.00000 -0.02775 0.37707 d5 8.43569 0.01695 0.08435 0.00000 0.08435 8.52004 d9 4.71239 -0.04239 0.00000 0.00000 0.00000 4.71239 Item Value Threshold Converged? Maximum Force 0.017275 0.002500 NO RMS Force 0.003298 0.001667 NO Maximum Displacement 0.093250 0.010000 NO RMS Displacement 0.012964 0.006667 NO Predicted change in Energy=-2.445611D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.362624( 1) 3 3 N 2 1.345402( 2) 1 121.457( 42) 4 4 C 3 1.348603( 3) 2 119.547( 43) 1 -0.003( 82) 0 5 5 C 4 1.360079( 4) 3 121.521( 44) 2 0.036( 83) 0 6 6 C 1 1.403878( 5) 2 120.669( 45) 3 -0.222( 84) 0 7 7 C 6 1.486332( 6) 1 121.752( 46) 2 178.581( 85) 0 8 8 Si 7 1.939230( 7) 6 113.953( 47) 1 488.162( 86) 0 9 9 C 8 1.885012( 8) 7 107.342( 48) 6 327.255( 87) 0 10 10 C 8 1.878852( 9) 7 107.352( 49) 6 210.015( 88) 0 11 11 C 8 1.883456( 10) 7 113.230( 50) 6 88.146( 89) 0 12 12 Si 7 1.948498( 11) 6 109.842( 51) 1 270.000( 90) 0 13 13 C 12 1.877171( 12) 7 109.492( 52) 6 181.691( 91) 0 14 14 C 12 1.883142( 13) 7 106.549( 53) 6 62.943( 92) 0 15 15 C 12 1.881448( 14) 7 111.265( 54) 6 304.535( 93) 0 16 16 C 3 1.494333( 15) 2 120.642( 55) 1 178.320( 94) 0 17 17 H 1 1.069049( 16) 2 119.026( 56) 3 179.882( 95) 0 18 18 H 2 1.068921( 17) 1 121.790( 57) 6 179.792( 96) 0 19 19 H 4 1.069342( 18) 3 116.567( 58) 2 180.128( 97) 0 20 20 H 5 1.068039( 19) 4 118.966( 59) 3 180.415( 98) 0 21 21 H 7 1.093940( 20) 6 107.150( 60) 1 375.407( 99) 0 22 22 H 9 1.088094( 21) 8 109.973( 61) 7 188.228(100) 0 23 23 H 9 1.087147( 22) 8 112.817( 62) 7 68.690(101) 0 24 24 H 9 1.088360( 23) 8 111.508( 63) 7 307.081(102) 0 25 25 H 10 1.088473( 24) 8 109.599( 64) 7 173.206(103) 0 26 26 H 10 1.088135( 25) 8 111.735( 65) 7 54.691(104) 0 27 27 H 10 1.085333( 26) 8 113.089( 66) 7 292.764(105) 0 28 28 H 11 1.088689( 27) 8 109.020( 67) 7 177.887(106) 0 29 29 H 11 1.086818( 28) 8 112.699( 68) 7 59.190(107) 0 30 30 H 11 1.087538( 29) 8 113.251( 69) 7 296.417(108) 0 31 31 H 13 1.088475( 30) 12 109.193( 70) 7 185.048(109) 0 32 32 H 13 1.086355( 31) 12 112.933( 71) 7 65.941(110) 0 33 33 H 13 1.087196( 32) 12 112.154( 72) 7 303.678(111) 0 34 34 H 14 1.088207( 33) 12 110.094( 73) 7 177.176(112) 0 35 35 H 14 1.088237( 34) 12 112.064( 74) 7 58.103(113) 0 36 36 H 14 1.087642( 35) 12 112.223( 75) 7 296.306(114) 0 37 37 H 15 1.087133( 36) 12 112.073( 76) 7 65.334(115) 0 38 38 H 15 1.085978( 37) 12 113.064( 77) 7 -57.287(116) 0 39 39 H 15 1.088964( 38) 12 109.246( 78) 7 183.664(117) 0 40 40 H 16 1.079687( 39) 3 109.200( 79) 2 -98.567(118) 0 41 41 H 16 1.078722( 40) 3 108.985( 80) 2 140.745(119) 0 42 42 H 16 1.078027( 41) 3 108.885( 81) 2 21.604(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.362624 3 7 0 1.147667 0.000000 2.064739 4 6 0 2.327231 -0.000054 1.411012 5 6 0 2.387165 0.000622 0.052254 6 6 0 1.207506 0.004689 -0.716088 7 6 0 1.235905 -0.026494 -2.201822 8 14 0 2.322631 1.368429 -2.997956 9 6 0 2.207706 2.879152 -1.876449 10 6 0 1.568258 1.781784 -4.668328 11 6 0 4.129036 0.876494 -3.203644 12 14 0 1.278805 -1.872521 -2.823905 13 6 0 1.366663 -1.899781 -4.698820 14 6 0 -0.326597 -2.670298 -2.247311 15 6 0 2.725441 -2.812239 -2.072894 16 6 0 1.126686 0.037696 3.558448 17 1 0 -0.934773 -0.001920 -0.518713 18 1 0 -0.908566 -0.000224 1.925741 19 1 0 3.209165 -0.002180 2.015726 20 1 0 3.343459 -0.006212 -0.423312 21 1 0 0.230069 0.227311 -2.549072 22 1 0 2.682438 3.733717 -2.354253 23 1 0 2.701628 2.732129 -0.919206 24 1 0 1.172700 3.152636 -1.680242 25 1 0 2.077407 2.643718 -5.095657 26 1 0 0.515596 2.043304 -4.581444 27 1 0 1.651798 0.971325 -5.385352 28 1 0 4.665477 1.690529 -3.688229 29 1 0 4.255406 -0.004243 -3.827747 30 1 0 4.633621 0.690385 -2.258395 31 1 0 1.300006 -2.929505 -5.045238 32 1 0 2.296259 -1.491273 -5.085007 33 1 0 0.545065 -1.353704 -5.155737 34 1 0 -0.385644 -3.695085 -2.608586 35 1 0 -1.202265 -2.146768 -2.625966 36 1 0 -0.400077 -2.709664 -1.162868 37 1 0 2.627259 -2.920388 -0.995619 38 1 0 3.686398 -2.351342 -2.281425 39 1 0 2.756558 -3.817225 -2.491078 40 1 0 1.288983 1.052204 3.890348 41 1 0 1.901575 -0.610425 3.936771 42 1 0 0.167908 -0.314729 3.902954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362624 0.000000 3 N 2.362263 1.345402 0.000000 4 C 2.721572 2.327734 1.348603 0.000000 5 C 2.387737 2.723165 2.363568 1.360079 0.000000 6 C 1.403878 2.403983 2.781474 2.403822 1.407822 7 C 2.525110 3.772722 4.267555 3.774156 2.531203 8 Si 4.031743 5.126584 5.374385 4.616466 3.343477 9 C 4.084671 4.863648 4.994613 4.371671 3.469587 10 C 5.237125 6.481247 6.977524 6.380388 5.111461 11 C 5.299105 6.218358 6.116589 5.030893 3.795015 12 Si 3.621618 4.761165 5.236637 4.747615 3.606857 13 C 5.249366 6.497541 7.028717 6.470062 5.217821 14 C 3.505362 4.502086 5.281829 5.249412 4.448181 15 C 4.430983 5.209559 5.245766 4.494948 3.541592 16 C 3.732747 2.468297 1.494333 2.460532 3.726068 17 H 1.069049 2.100769 3.318250 3.790053 3.370650 18 H 2.129312 1.068921 2.060926 3.276480 3.791015 19 H 3.789709 3.274949 2.062081 1.069342 2.128595 20 H 3.370155 3.790557 3.318424 2.097022 1.068039 21 H 2.569508 3.925043 4.709661 4.486874 3.386937 22 H 5.165136 5.911962 5.985287 5.314550 4.451344 23 H 3.950730 4.468788 4.333965 3.610389 2.916119 24 H 3.759993 4.535787 4.895367 4.563797 3.796269 25 H 6.104964 7.281089 7.689274 7.027708 5.795075 26 H 5.042872 6.306574 6.981859 6.585352 5.398748 27 H 5.716111 7.014776 7.530038 6.898576 5.572305 28 H 6.182847 7.080655 6.951943 5.858986 4.694433 29 H 5.723648 6.711814 6.661790 5.582335 4.306362 30 H 5.200714 5.921052 5.596248 4.388700 3.295669 31 H 5.977160 7.164684 7.691357 7.163800 5.979296 32 H 5.775291 7.004901 7.393376 6.665054 5.350276 33 H 5.358287 6.679718 7.370951 6.937627 5.687768 34 H 4.539504 5.438095 6.151801 6.096729 5.331678 35 H 3.598576 4.686459 5.668643 5.776064 4.966705 36 H 2.975668 3.725647 4.489458 4.626559 4.073191 37 H 4.052458 4.581753 4.481478 3.796082 3.112553 38 H 4.931860 5.691874 5.555457 4.583664 3.558904 39 H 5.326846 6.084475 6.157532 5.475529 4.602276 40 H 4.231243 3.026219 2.111860 2.886575 4.128292 41 H 4.414382 3.258043 2.108436 2.633097 3.962153 42 H 3.919221 2.565254 2.106660 3.312321 4.455608 6 7 8 9 10 6 C 0.000000 7 C 1.486332 0.000000 8 Si 2.882744 1.939230 0.000000 9 C 3.257203 3.081078 1.885012 0.000000 10 C 4.348380 3.076358 1.878852 3.067197 0.000000 11 C 3.934885 3.192059 1.883456 3.076295 3.085844 12 Si 2.823454 1.948498 3.409343 4.933449 4.103611 13 C 4.417521 3.124309 3.806312 5.613496 3.687207 14 C 3.442916 3.071349 4.888066 6.112006 5.410437 15 C 3.475649 3.161601 4.300696 5.718267 5.401889 16 C 4.275428 5.761663 6.796144 6.227406 8.421204 17 H 2.151362 2.746872 4.316849 4.474282 5.163920 18 H 3.384825 4.651475 6.046209 5.697245 7.265807 19 H 3.386664 4.656399 5.272715 4.945101 7.109971 20 H 2.155953 2.757768 3.092009 3.424451 4.936439 21 H 2.089204 1.093940 2.425378 3.375756 2.949302 22 H 4.331820 4.031734 2.477580 1.088094 3.225893 23 H 3.116503 3.376899 2.514859 1.087147 4.030335 24 H 3.292472 3.222251 2.498420 1.088360 3.311248 25 H 5.186698 4.026468 2.467154 3.230435 1.088473 26 H 4.424440 3.235044 2.495649 3.298314 1.088135 27 H 4.788926 3.362064 2.511448 4.032523 1.085333 28 H 4.861404 4.113336 2.463565 3.276585 3.249875 29 H 4.355709 3.429506 2.511654 4.039135 3.334252 30 H 3.819314 3.472980 2.519399 3.289627 4.049121 31 H 5.230639 4.064062 4.869226 6.678745 4.733948 32 H 4.744548 3.403334 3.540391 5.422481 3.378832 33 H 4.689834 3.311248 3.902021 5.606708 3.334033 34 H 4.450618 4.031556 5.755479 7.105074 6.168984 35 H 3.752785 3.258855 4.991981 6.119603 5.223079 36 H 3.186165 3.309874 5.235602 6.208429 6.027910 37 H 3.263421 3.430075 4.743007 5.881033 6.059761 38 H 3.761126 3.378783 4.026162 5.450560 5.221739 39 H 4.489675 4.094593 5.228406 6.746886 6.123836 40 H 4.724741 6.187159 6.972601 6.118639 8.594255 41 H 4.744386 6.202130 7.223821 6.787075 8.937645 42 H 4.745349 6.204191 7.422830 6.911089 8.934384 11 12 13 14 15 11 C 0.000000 12 Si 3.978078 0.000000 13 C 4.192131 1.877171 0.000000 14 C 5.774684 1.883142 3.077454 0.000000 15 C 4.105537 1.881448 3.094244 3.060311 0.000000 16 C 7.446045 6.663820 8.484921 6.569026 6.510773 17 H 5.798502 3.703104 5.135346 3.237000 4.869347 18 H 7.242697 5.554208 7.257396 4.988221 6.091184 19 H 5.372156 5.535927 7.216705 6.147678 4.984700 20 H 3.021017 3.675425 5.076740 4.888111 3.313133 21 H 4.006475 2.363191 3.230756 2.965986 3.961375 22 H 3.313282 5.798333 6.242160 7.076520 6.552142 23 H 3.271014 5.182191 6.125537 6.334053 5.663178 24 H 4.030074 5.154747 5.888663 6.039537 6.176157 25 H 3.303328 5.118109 4.615845 6.490846 6.270927 26 H 4.039397 4.359485 4.035593 5.326867 5.895129 27 H 3.302356 3.845464 2.965785 5.198343 5.142028 28 H 1.088689 4.991185 4.979337 6.783351 5.162167 29 H 1.086818 3.654903 3.563239 5.531761 3.647621 30 H 1.087538 4.259469 4.830906 5.991500 3.992986 31 H 5.087288 2.460078 1.088475 3.246756 3.298552 32 H 3.536229 2.508614 1.086355 4.040048 3.316922 33 H 4.650731 2.498997 1.087196 3.309405 4.047875 34 H 6.452578 2.477598 3.265390 1.088207 3.277992 35 H 6.156021 2.504017 3.310154 1.088237 4.021893 36 H 6.126839 2.505693 4.034878 1.087642 3.256921 37 H 4.641878 2.501797 4.042826 3.217847 1.087133 38 H 3.386052 2.513974 3.380663 4.025795 1.085978 39 H 4.941907 2.465036 3.237672 3.298591 1.088964 40 H 7.643396 7.323613 9.082624 7.357851 7.249661 41 H 7.626142 6.905612 8.747686 6.888446 6.453124 42 H 8.222730 6.993671 8.828359 6.604468 6.963425 16 17 18 19 20 16 C 0.000000 17 H 4.568854 0.000000 18 H 2.609486 2.444595 0.000000 19 H 2.591969 4.857530 4.118714 0.000000 20 H 4.557459 4.279297 4.857757 2.442736 0.000000 21 H 6.175895 2.351970 4.623009 5.455736 3.777112 22 H 7.144297 5.514382 6.719820 5.773308 4.260581 23 H 5.458004 4.567147 5.347240 4.043250 2.855936 24 H 6.094985 3.967596 5.222576 5.268798 4.033656 25 H 9.087836 6.084493 8.075054 7.671599 5.518679 26 H 8.405579 4.774128 6.967619 7.413634 5.430229 27 H 9.007718 5.596583 7.807142 7.625554 5.332836 28 H 8.232207 6.653797 8.089824 6.125456 3.909775 29 H 8.021629 6.155296 7.731057 5.936396 3.524461 30 H 6.823508 5.874759 6.978522 4.558161 2.348892 31 H 9.102622 5.835616 7.877374 7.878536 5.838110 32 H 8.855222 5.788676 7.851415 7.312400 5.003341 33 H 8.843716 5.051657 7.354746 7.768779 5.660617 34 H 7.365671 4.278853 5.872442 6.924194 5.682377 35 H 6.960092 3.018682 5.041027 6.753168 5.486098 36 H 5.671844 2.834204 4.139944 5.519108 4.676500 37 H 5.633960 4.629575 5.437257 4.233527 3.054980 38 H 6.809093 5.475597 6.658956 4.920551 3.011615 39 H 7.356199 5.663276 6.892816 5.922052 4.375377 40 H 1.079687 5.049365 3.129937 2.883233 4.893749 41 H 1.078722 5.316623 3.509056 2.402118 4.631893 42 H 1.078027 4.567810 2.273121 3.592849 5.375489 21 22 23 24 25 21 H 0.000000 22 H 4.283334 0.000000 23 H 3.878038 1.750116 0.000000 24 H 3.193891 1.752500 1.758870 0.000000 25 H 3.966961 3.011554 4.223767 3.569672 0.000000 26 H 2.740418 3.537384 4.320325 3.174804 1.750476 27 H 3.258735 4.228545 4.914167 4.326141 1.749848 28 H 4.807445 3.144289 3.550932 4.285938 3.096373 29 H 4.229889 4.314831 4.285040 4.907213 3.655541 30 H 4.437364 3.616376 3.113638 4.286597 4.289498 31 H 4.164264 7.317858 7.144423 6.952110 5.627407 32 H 3.695082 5.908187 5.946036 5.866915 4.140793 33 H 3.064888 6.188581 6.268412 5.725390 4.281480 34 H 3.970873 8.041450 7.327642 7.083893 7.241034 35 H 2.773760 7.053003 6.477426 5.883751 6.309071 36 H 3.308243 7.241440 6.268417 6.091622 7.089673 37 H 4.250617 6.791617 5.653523 6.282203 6.933393 38 H 4.320567 6.167754 5.354166 6.080615 5.954779 39 H 4.769148 7.552545 6.735565 7.193401 6.999204 40 H 6.577832 6.937383 5.286731 5.954562 9.159848 41 H 6.749955 7.684940 5.949224 6.800200 9.602350 42 H 6.475053 7.865457 6.241499 6.648631 9.663002 26 27 28 29 30 26 H 0.000000 27 H 1.756804 0.000000 28 H 4.259553 3.532668 0.000000 29 H 4.329745 3.186949 1.749250 0.000000 30 H 4.917833 4.329903 1.745201 1.757390 0.000000 31 H 5.055613 3.931400 5.874740 4.332877 5.655358 32 H 3.989683 2.563187 4.205716 2.762285 4.267625 33 H 3.445336 2.585216 5.329046 4.165481 5.411948 34 H 6.134616 5.799740 7.462191 6.053760 6.674429 35 H 4.932711 5.048009 7.091096 5.985053 6.499393 36 H 5.925861 5.965672 7.169308 6.007862 6.172408 37 H 6.477307 5.946993 5.715334 4.379009 4.319465 38 H 5.887019 4.981374 4.390264 2.867709 3.185886 39 H 6.613421 5.703291 5.950840 4.309531 4.888359 40 H 8.564559 9.283146 8.321238 8.335751 7.008891 41 H 9.029020 9.458663 8.430550 8.136075 6.894655 42 H 8.812844 9.493603 9.048494 8.750302 7.675615 31 32 33 34 35 31 H 0.000000 32 H 1.750032 0.000000 33 H 1.750798 1.758012 0.000000 34 H 3.060196 4.264041 3.582773 0.000000 35 H 3.567480 4.326225 3.175194 1.750560 0.000000 36 H 4.243985 4.913031 4.321450 1.749675 1.760970 37 H 4.261584 4.344540 4.908831 3.504198 4.233412 38 H 3.696999 3.245347 4.373206 4.300489 4.905058 39 H 3.071371 3.514312 4.249711 3.146769 4.298942 40 H 9.782577 9.383010 9.390073 8.220540 7.674770 41 H 9.296047 9.073265 9.223139 7.588689 7.420492 42 H 9.390891 9.311153 9.125876 7.357539 6.918131 36 37 38 39 40 36 H 0.000000 37 H 3.039266 0.000000 38 H 4.251922 1.760365 0.000000 39 H 3.599330 1.748552 1.748533 0.000000 40 H 6.522236 6.437790 7.444629 8.160129 0.000000 41 H 5.975845 5.494635 6.699429 7.234073 1.772500 42 H 5.632129 6.069092 7.400953 7.736423 1.767901 41 42 41 H 0.000000 42 H 1.759028 0.000000 Interatomic angles: C1-C2-N3=121.4573 C2-N3-C4=119.547 N3-C4-C5=121.5214 C2-C1-C6=120.6691 C1-C6-C7=121.7516 C6-C7-Si8=113.9534 C7-Si8-C9=107.3416 C7-Si8-C10=107.3519 C9-Si8-C10=109.1562 C7-Si8-C11=113.23 C9-Si8-C11=109.4372 C10-Si8-C11=110.2095 C6-C7-Si12=109.8422 Si8-C7-Si12=122.5531 C7-Si12-C13=109.4916 C7-Si12-C14=106.5492 C13-Si12-C14=109.8506 C7-Si12-C15=111.2654 C13-Si12-C15=110.8208 C14-Si12-C15=108.7645 C2-N3-C16=120.6417 C4-N3-C16=119.7901 C2-C1-H17=119.0262 C6-C1-H17=120.3047 C1-C2-H18=121.7901 N3-C2-H18=116.7526 N3-C4-H19=116.567 C5-C4-H19=121.9115 C4-C5-H20=118.966 C6-C7-H21=107.1496 Si8-C7-H21=102.5945 Si12-C7-H21= 97.9731 Si8-C9-H22=109.9728 Si8-C9-H23=112.8167 H22-C9-H23=107.1359 Si8-C9-H24=111.5075 H22-C9-H24=107.2608 H23-C9-H24=107.8968 Si8-C10-H25=109.5991 Si8-C10-H26=111.7345 H25-C10-H26=107.0704 Si8-C10-H27=113.0885 H25-C10-H27=107.2145 H26-C10-H27=107.8594 Si8-C11-H28=109.0199 Si8-C11-H29=112.6992 H28-C11-H29=107.0402 Si8-C11-H30=113.2514 H28-C11-H30=106.6313 H29-C11-H30=107.8477 Si12-C13-H31=109.1929 Si12-C13-H32=112.9327 H31-C13-H32=107.1577 Si12-C13-H33=112.1543 H31-C13-H33=107.1657 H32-C13-H33=107.9616 Si12-C14-H34=110.0938 Si12-C14-H35=112.0641 H34-C14-H35=107.0895 Si12-C14-H36=112.2232 H34-C14-H36=107.0535 H35-C14-H36=108.058 Si12-C15-H37=112.0733 Si12-C15-H38=113.0636 H37-C15-H38=108.2049 Si12-C15-H39=109.2464 H37-C15-H39=106.9364 H38-C15-H39=107.0169 N3-C16-H40=109.2001 N3-C16-H41=108.9853 H40-C16-H41=110.4116 N3-C16-H42=108.8855 H40-C16-H42=110.0374 H41-C16-H42=109.292 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.693813 0.353493 -1.318691 2 6 0 3.040629 0.309647 -1.116436 3 7 0 3.562156 -0.114258 0.049077 4 6 0 2.738776 -0.505639 1.042855 5 6 0 1.386791 -0.483507 0.896361 6 6 0 0.804702 -0.050092 -0.309992 7 6 0 -0.668753 0.016982 -0.493329 8 14 0 -1.588045 -1.643494 -0.095417 9 6 0 -0.428823 -3.053911 -0.564667 10 6 0 -3.116537 -1.712990 -1.185815 11 6 0 -2.073663 -1.807926 1.716914 12 14 0 -1.330949 1.750466 0.100955 13 6 0 -3.197919 1.805599 -0.086540 14 6 0 -0.537492 3.040257 -1.018459 15 6 0 -0.826826 2.100319 1.879525 16 6 0 5.042525 -0.190281 0.238176 17 1 0 1.321530 0.698851 -2.259435 18 1 0 3.733726 0.609441 -1.872963 19 1 0 3.203913 -0.831498 1.948921 20 1 0 0.772902 -0.796200 1.712493 21 1 0 -0.855222 0.142232 -1.563959 22 1 0 -0.953489 -4.004684 -0.496070 23 1 0 0.439844 -3.119766 0.085693 24 1 0 -0.073320 -2.954375 -1.588503 25 1 0 -3.596322 -2.684321 -1.080480 26 1 0 -2.866701 -1.592559 -2.238011 27 1 0 -3.855744 -0.960282 -0.930960 28 1 0 -2.615202 -2.742110 1.855774 29 1 0 -2.729019 -1.007383 2.049798 30 1 0 -1.219318 -1.840527 2.389053 31 1 0 -3.553107 2.804202 0.161273 32 1 0 -3.710254 1.110474 0.572612 33 1 0 -3.513992 1.596294 -1.105502 34 1 0 -0.908400 4.032056 -0.767544 35 1 0 -0.768587 2.868452 -2.067905 36 1 0 0.544539 3.067916 -0.911648 37 1 0 0.250309 2.201249 1.986533 38 1 0 -1.167119 1.339459 2.575687 39 1 0 -1.267092 3.043880 2.198431 40 1 0 5.368656 -1.207614 0.081984 41 1 0 5.285674 0.133432 1.238041 42 1 0 5.519290 0.463877 -0.473803 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5469833 0.3096006 0.2435803 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1425.4334486548 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.67896922 A.U. after 12 cycles Convg = 0.6082D-08 -V/T = 2.0050 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000139570 0.002159475 -0.000091660 2 6 -0.000048936 0.000106760 0.000348038 3 7 0.000289097 0.000077625 -0.000407391 4 6 -0.000143845 -0.000082904 0.000641645 5 6 -0.000890659 -0.001463241 -0.000697909 6 6 0.001441788 -0.003102302 0.002280920 7 6 -0.006238481 0.001125803 -0.002199202 8 14 0.000567912 -0.002738117 -0.001303677 9 6 0.000115817 0.000095115 0.000282355 10 6 -0.000068349 0.000177315 0.000066068 11 6 -0.000250949 0.000081073 0.000313988 12 14 0.006270078 -0.000026162 0.000104700 13 6 -0.000427364 0.000059031 0.000021059 14 6 -0.000191881 0.000504182 0.000301171 15 6 -0.000519342 -0.000168628 -0.000402934 16 6 -0.000046071 0.000004127 0.000081400 17 1 0.000203514 0.000062688 0.000178693 18 1 -0.000004760 -0.000053803 0.000038088 19 1 -0.000013262 0.000034879 0.000009293 20 1 -0.000169908 -0.000289113 0.000041960 21 1 -0.001123612 0.003103884 0.001238265 22 1 -0.000055321 -0.000080997 -0.000157568 23 1 -0.000176167 0.000377050 -0.000223746 24 1 0.000097965 0.000182417 -0.000081372 25 1 -0.000009444 -0.000016101 -0.000035600 26 1 -0.000020291 0.000035792 -0.000031120 27 1 0.000082969 -0.000117784 0.000004363 28 1 0.000142407 -0.000101560 -0.000136258 29 1 -0.000272911 -0.000521709 0.000008347 30 1 0.000163273 -0.000391841 0.000105010 31 1 -0.000000198 0.000015246 -0.000067936 32 1 0.000252357 0.000186405 0.000212843 33 1 0.000007869 -0.000026001 -0.000113007 34 1 0.000208409 0.000105904 -0.000154583 35 1 -0.000166566 -0.000162591 -0.000094670 36 1 -0.000076377 -0.000297116 -0.000246761 37 1 0.000202293 0.000234212 0.000287678 38 1 0.000634955 0.000774893 -0.000300856 39 1 0.000115708 0.000139949 0.000236587 40 1 0.000027507 0.000004938 -0.000006433 41 1 -0.000028557 -0.000001102 -0.000022735 42 1 -0.000020237 -0.000007690 -0.000027054 ------------------------------------------------------------------- Cartesian Forces: Max 0.006270078 RMS 0.001040582 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000001( 1) 3 N 2 -0.001052( 2) 1 -0.003658( 42) 4 C 3 -0.001063( 3) 2 -0.004359( 43) 1 -0.008433( 82) 0 5 C 4 0.000608( 4) 3 -0.002872( 44) 2 -0.003814( 83) 0 6 C 1 0.000650( 5) 2 -0.001133( 45) 3 -0.008605( 84) 0 7 C 6 0.002298( 6) 1 0.000597( 46) 2 -0.004101( 85) 0 8 Si 7 -0.001506( 7) 6 0.010217( 47) 1 0.011609( 86) 0 9 C 8 0.000353( 8) 7 0.002256( 48) 6 -0.001581( 87) 0 10 C 8 0.000020( 9) 7 0.000078( 49) 6 -0.000041( 88) 0 11 C 8 0.000003( 10) 7 -0.004517( 50) 6 0.001106( 89) 0 12 Si 7 -0.001061( 11) 6 0.002863( 51) 1 -0.026702( 90) 0 13 C 12 -0.000064( 12) 7 -0.001139( 52) 6 0.000119( 91) 0 14 C 12 0.000070( 13) 7 0.000801( 53) 6 0.001161( 92) 0 15 C 12 -0.000228( 14) 7 -0.004105( 54) 6 -0.003158( 93) 0 16 C 3 0.000026( 15) 2 -0.000216( 55) 1 -0.000011( 94) 0 17 H 1 -0.000265( 16) 2 -0.000116( 56) 3 0.000110( 95) 0 18 H 2 0.000024( 17) 1 0.000060( 57) 6 0.000092( 96) 0 19 H 4 -0.000006( 18) 3 -0.000031( 58) 2 -0.000063( 97) 0 20 H 5 -0.000169( 19) 4 0.000074( 59) 3 0.000513( 98) 0 21 H 7 0.001360( 20) 6 -0.003733( 60) 1 0.005344( 99) 0 22 H 9 -0.000019( 21) 8 -0.000326( 61) 7 0.000183( 100) 0 23 H 9 -0.000328( 22) 8 0.000684( 62) 7 0.000130( 101) 0 24 H 9 -0.000062( 23) 8 0.000253( 63) 7 -0.000334( 102) 0 25 H 10 -0.000003( 24) 8 0.000072( 64) 7 0.000038( 103) 0 26 H 10 0.000026( 25) 8 0.000076( 65) 7 0.000049( 104) 0 27 H 10 0.000091( 26) 8 -0.000221( 66) 7 -0.000055( 105) 0 28 H 11 0.000055( 27) 8 0.000348( 67) 7 -0.000257( 106) 0 29 H 11 0.000386( 28) 8 -0.000613( 68) 7 -0.000624( 107) 0 30 H 11 0.000234( 29) 8 0.000347( 69) 7 0.000620( 108) 0 31 H 13 0.000007( 30) 12 0.000142( 70) 7 0.000009( 109) 0 32 H 13 0.000210( 31) 12 -0.000636( 71) 7 -0.000110( 110) 0 33 H 13 0.000028( 32) 12 0.000228( 72) 7 -0.000036( 111) 0 34 H 14 -0.000060( 33) 12 -0.000546( 73) 7 -0.000129( 112) 0 35 H 14 0.000089( 34) 12 0.000330( 74) 7 0.000328( 113) 0 36 H 14 -0.000230( 35) 12 0.000450( 75) 7 -0.000443( 114) 0 37 H 15 0.000243( 36) 12 0.000137( 76) 7 -0.000645( 115) 0 38 H 15 0.000948( 37) 12 -0.000871( 77) 7 0.000226( 116) 0 39 H 15 -0.000217( 38) 12 0.000403( 78) 7 -0.000117( 117) 0 40 H 16 0.000007( 39) 3 -0.000019( 79) 2 -0.000050( 118) 0 41 H 16 -0.000028( 40) 3 -0.000029( 80) 2 -0.000037( 119) 0 42 H 16 0.000012( 41) 3 -0.000066( 81) 2 -0.000001( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.026701903 RMS 0.003293691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 3 out of a maximum of 130 on scan point 14 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 2 3 Eigenvalues --- 0.00150 0.00322 0.00514 0.00711 0.00758 Eigenvalues --- 0.00828 0.01314 0.02168 0.03596 0.04116 Eigenvalues --- 0.05419 0.06786 0.07682 0.07749 0.07852 Eigenvalues --- 0.08004 0.08140 0.08225 0.08288 0.08509 Eigenvalues --- 0.08992 0.09043 0.09176 0.09354 0.10022 Eigenvalues --- 0.10552 0.10704 0.13103 0.13114 0.16052 Eigenvalues --- 0.17048 0.17770 0.17862 0.18324 0.18716 Eigenvalues --- 0.18813 0.19420 0.19645 0.19934 0.20131 Eigenvalues --- 0.20559 0.21135 0.21603 0.21796 0.22387 Eigenvalues --- 0.23098 0.24337 0.26349 0.28141 0.28569 Eigenvalues --- 0.29913 0.30128 0.30259 0.30685 0.31204 Eigenvalues --- 0.31459 0.31717 0.31977 0.32334 0.32569 Eigenvalues --- 0.33023 0.33129 0.33295 0.33685 0.33827 Eigenvalues --- 0.33987 0.34055 0.34208 0.34806 0.35099 Eigenvalues --- 0.35138 0.36021 0.36198 0.36407 0.37619 Eigenvalues --- 0.38105 0.38337 0.38368 0.38406 0.38418 Eigenvalues --- 0.38456 0.38504 0.38528 0.38585 0.38615 Eigenvalues --- 0.38678 0.38761 0.38991 0.39199 0.39289 Eigenvalues --- 0.39473 0.39558 0.39892 0.40297 0.40639 Eigenvalues --- 0.40817 0.41167 0.41247 0.41314 0.41612 Eigenvalues --- 0.42711 0.43794 0.44924 0.46743 0.47272 Eigenvalues --- 0.49216 0.50081 0.51844 0.54469 0.56260 Eigenvalues --- 0.58935 0.61759 0.67883 0.76323 0.83687 Eigenvalues --- 0.98490 2.14025 3.47327 24.156221000.00000 RFO step: Lambda=-1.35607644D-03. Quartic linear search produced a step of 0.91869. Maximum step size ( 0.141) exceeded in Quadratic search. -- Step size scaled by 0.428 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57499 0.00000 0.00025 0.00055 0.00080 2.57579 r2 2.54244 -0.00105 -0.00039 -0.00060 -0.00099 2.54145 r3 2.54849 -0.00106 0.00070 -0.00067 0.00004 2.54852 r4 2.57018 0.00061 -0.00072 0.00074 0.00002 2.57020 r5 2.65295 0.00065 -0.00022 -0.00029 -0.00050 2.65244 r6 2.80876 0.00230 -0.00201 0.00679 0.00478 2.81354 r7 3.66461 -0.00151 -0.00334 -0.00197 -0.00531 3.65931 r8 3.56216 0.00035 -0.00018 0.00103 0.00085 3.56300 r9 3.55051 0.00002 0.00012 0.00052 0.00064 3.55116 r10 3.55922 0.00000 0.00034 0.00117 0.00151 3.56073 r11 3.68213 -0.00106 0.00341 -0.00041 0.00300 3.68513 r12 3.54734 -0.00006 -0.00083 0.00100 0.00017 3.54751 r13 3.55862 0.00007 -0.00003 -0.00011 -0.00014 3.55849 r14 3.55542 -0.00023 -0.00104 0.00040 -0.00064 3.55478 r15 2.82388 0.00003 -0.00010 0.00031 0.00021 2.82409 r16 2.02021 -0.00026 0.00013 -0.00050 -0.00038 2.01983 r17 2.01997 0.00002 -0.00005 -0.00019 -0.00025 2.01972 r18 2.02076 -0.00001 0.00005 0.00014 0.00019 2.02096 r19 2.01830 -0.00017 0.00042 -0.00077 -0.00035 2.01795 r20 2.06725 0.00136 0.00129 -0.00045 0.00084 2.06809 r21 2.05620 -0.00002 -0.00009 0.00017 0.00008 2.05628 r22 2.05441 -0.00033 0.00009 -0.00052 -0.00043 2.05398 r23 2.05670 -0.00006 0.00017 -0.00006 0.00011 2.05681 r24 2.05692 0.00000 -0.00005 0.00010 0.00005 2.05697 r25 2.05628 0.00003 -0.00003 0.00013 0.00010 2.05638 r26 2.05098 0.00009 0.00023 -0.00060 -0.00037 2.05061 r27 2.05732 0.00005 0.00011 -0.00020 -0.00008 2.05724 r28 2.05379 0.00039 0.00025 0.00002 0.00027 2.05405 r29 2.05515 0.00023 -0.00024 0.00045 0.00022 2.05536 r30 2.05692 0.00001 -0.00001 0.00008 0.00007 2.05699 r31 2.05291 0.00021 0.00008 -0.00035 -0.00028 2.05264 r32 2.05450 0.00003 -0.00005 -0.00008 -0.00013 2.05437 r33 2.05641 -0.00006 0.00004 0.00016 0.00020 2.05661 r34 2.05647 0.00009 0.00008 -0.00004 0.00005 2.05652 r35 2.05535 -0.00023 -0.00025 -0.00047 -0.00072 2.05463 r36 2.05438 0.00024 0.00019 -0.00029 -0.00010 2.05428 r37 2.05220 0.00095 -0.00044 0.00152 0.00107 2.05328 r38 2.05784 -0.00022 0.00022 -0.00089 -0.00066 2.05718 r39 2.04031 0.00001 -0.00004 0.00004 0.00000 2.04031 r40 2.03849 -0.00003 0.00015 0.00011 0.00026 2.03875 r41 2.03718 0.00001 -0.00008 -0.00025 -0.00033 2.03684 a1 2.11983 -0.00366 0.00034 -0.00070 -0.00036 2.11947 a2 2.08649 -0.00436 0.00000 0.00000 0.00001 2.08650 a3 2.12095 -0.00287 -0.00019 -0.00004 -0.00023 2.12072 a4 2.10607 -0.00113 -0.00035 0.00109 0.00074 2.10681 a5 2.12497 0.00060 0.00317 -0.00579 -0.00262 2.12235 a6 1.98886 0.01022 0.00668 0.01547 0.02214 2.01100 a7 1.87346 0.00226 -0.00631 0.01099 0.00468 1.87815 a8 1.87364 0.00008 -0.00089 0.00173 0.00084 1.87448 a9 1.97624 -0.00452 0.00699 -0.00908 -0.00208 1.97415 a10 1.91711 0.00286 -0.00795 -0.00552 -0.01347 1.90363 a11 1.91099 -0.00114 -0.00015 0.00372 0.00357 1.91456 a12 1.85963 0.00080 0.00110 0.00734 0.00845 1.86808 a13 1.94195 -0.00411 -0.00541 -0.00397 -0.00938 1.93257 a14 2.10560 -0.00022 0.00129 0.00232 0.00361 2.10920 a15 2.07740 -0.00012 0.00012 -0.00078 -0.00066 2.07674 a16 2.12564 0.00006 -0.00044 0.00006 -0.00039 2.12525 a17 2.03448 -0.00003 -0.00023 0.00002 -0.00020 2.03427 a18 2.07635 0.00007 0.00046 -0.00130 -0.00084 2.07551 a19 1.87011 -0.00373 -0.00295 0.00210 -0.00085 1.86927 a20 1.91939 -0.00033 0.00181 -0.00275 -0.00094 1.91845 a21 1.96902 0.00068 -0.00034 0.00528 0.00494 1.97396 a22 1.94617 0.00025 -0.00135 -0.00134 -0.00269 1.94348 a23 1.91286 0.00007 0.00041 -0.00168 -0.00127 1.91159 a24 1.95014 0.00008 0.00106 -0.00206 -0.00100 1.94913 a25 1.97377 -0.00022 -0.00141 0.00407 0.00266 1.97643 a26 1.90276 0.00035 -0.00105 0.00184 0.00079 1.90355 a27 1.96697 -0.00061 -0.00009 -0.00250 -0.00259 1.96438 a28 1.97661 0.00035 0.00180 0.00235 0.00414 1.98076 a29 1.90578 0.00014 0.00041 -0.00202 -0.00161 1.90417 a30 1.97105 -0.00064 -0.00075 0.00144 0.00069 1.97174 a31 1.95746 0.00023 -0.00016 0.00080 0.00063 1.95809 a32 1.92150 -0.00055 -0.00228 -0.00246 -0.00474 1.91676 a33 1.95589 0.00033 0.00236 -0.00071 0.00166 1.95754 a34 1.95866 0.00045 -0.00016 0.00311 0.00294 1.96161 a35 1.95605 0.00014 -0.00259 0.00237 -0.00022 1.95583 a36 1.97333 -0.00087 -0.00259 -0.00108 -0.00366 1.96967 a37 1.90671 0.00040 0.00485 -0.00092 0.00393 1.91063 a38 1.90590 -0.00002 -0.00011 0.00015 0.00004 1.90594 a39 1.90215 -0.00003 0.00018 0.00014 0.00032 1.90247 a40 1.90041 -0.00007 0.00004 -0.00070 -0.00066 1.89975 d1 -0.00005 -0.00843 -0.00053 -0.00100 -0.00153 -0.00158 d2 0.00063 -0.00381 0.00125 0.00098 0.00224 0.00287 d3 -0.00388 -0.00861 -0.00206 -0.00141 -0.00346 -0.00735 d4 3.11683 -0.00410 -0.01185 -0.00503 -0.01688 3.09995 d6 5.71168 -0.00158 -0.00582 -0.00364 -0.00947 5.70222 d7 3.66545 -0.00004 -0.00428 -0.00118 -0.00546 3.65999 d8 1.53844 0.00111 -0.00456 0.00257 -0.00199 1.53645 d10 3.17110 0.00012 0.00353 0.00650 0.01003 3.18113 d11 1.09856 0.00116 0.00226 0.00482 0.00708 1.10564 d12 5.31514 -0.00316 0.00657 -0.00269 0.00388 5.31902 d13 3.11227 -0.00001 0.00076 -0.00145 -0.00069 3.11158 d14 3.13954 0.00011 0.00095 -0.00213 -0.00118 3.13836 d15 3.13796 0.00009 -0.00216 -0.00017 -0.00233 3.13563 d16 3.14382 -0.00006 0.00202 0.00092 0.00293 3.14675 d17 3.14883 0.00051 0.00219 -0.00047 0.00172 3.15055 d18 6.55209 0.00534 0.08567 -0.00590 0.07977 6.63186 d19 3.28521 0.00018 0.00838 0.00793 0.01630 3.30151 d20 1.19887 0.00013 0.00768 0.00566 0.01333 1.21220 d21 5.35957 -0.00033 0.00976 0.00295 0.01270 5.37227 d22 3.02302 0.00004 -0.00535 -0.00318 -0.00853 3.01449 d23 0.95454 0.00005 -0.00624 -0.00035 -0.00659 0.94795 d24 5.10969 -0.00005 -0.00622 -0.00173 -0.00795 5.10174 d25 3.10472 -0.00026 -0.00582 -0.00054 -0.00637 3.09835 d26 1.03306 -0.00062 -0.00524 0.00058 -0.00466 1.02840 d27 5.17345 0.00062 -0.00670 0.00398 -0.00272 5.17072 d28 3.22970 0.00001 -0.00806 -0.00896 -0.01702 3.21268 d29 1.15089 -0.00011 -0.00827 -0.00789 -0.01616 1.13472 d30 5.30018 -0.00004 -0.00761 -0.01007 -0.01768 5.28250 d31 3.09230 -0.00013 -0.00746 -0.01029 -0.01775 3.07455 d32 1.01409 0.00033 -0.00685 -0.00778 -0.01462 0.99947 d33 5.17151 -0.00044 -0.01017 -0.00961 -0.01977 5.15174 d34 1.14030 -0.00065 -0.01322 -0.01499 -0.02821 1.11209 d35 -0.99984 0.00023 -0.00693 -0.01722 -0.02415 -1.02399 d36 3.20554 -0.00012 -0.00989 -0.01523 -0.02512 3.18042 d37 -1.72032 -0.00005 -0.02464 -0.07461 -0.09925 -1.81957 d38 2.45647 -0.00004 -0.02507 -0.07677 -0.10184 2.35464 d39 0.37707 0.00000 -0.02550 -0.07636 -0.10185 0.27522 d5 8.52004 0.01161 0.07749 0.02338 0.10087 8.62091 d9 4.71239 -0.02670 0.00000 0.00000 0.00000 4.71239 Item Value Threshold Converged? Maximum Force 0.011609 0.002500 NO RMS Force 0.002224 0.001667 NO Maximum Displacement 0.101854 0.010000 NO RMS Displacement 0.021113 0.006667 NO Predicted change in Energy=-1.218755D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.363048( 1) 3 3 N 2 1.344876( 2) 1 121.437( 42) 4 4 C 3 1.348621( 3) 2 119.548( 43) 1 -0.090( 82) 0 5 5 C 4 1.360090( 4) 3 121.508( 44) 2 0.164( 83) 0 6 6 C 1 1.403613( 5) 2 120.711( 45) 3 -0.421( 84) 0 7 7 C 6 1.488863( 6) 1 121.602( 46) 2 177.614( 85) 0 8 8 Si 7 1.936421( 7) 6 115.222( 47) 1 493.942( 86) 0 9 9 C 8 1.885460( 8) 7 107.610( 48) 6 326.713( 87) 0 10 10 C 8 1.879192( 9) 7 107.400( 49) 6 209.702( 88) 0 11 11 C 8 1.884257( 10) 7 113.111( 50) 6 88.032( 89) 0 12 12 Si 7 1.950085( 11) 6 109.070( 51) 1 270.000( 90) 0 13 13 C 12 1.877261( 12) 7 109.696( 52) 6 182.265( 91) 0 14 14 C 12 1.883070( 13) 7 107.033( 53) 6 63.349( 92) 0 15 15 C 12 1.881109( 14) 7 110.728( 54) 6 304.757( 93) 0 16 16 C 3 1.494445( 15) 2 120.848( 55) 1 178.281( 94) 0 17 17 H 1 1.068850( 16) 2 118.988( 56) 3 179.815( 95) 0 18 18 H 2 1.068791( 17) 1 121.768( 57) 6 179.658( 96) 0 19 19 H 4 1.069444( 18) 3 116.555( 58) 2 180.296( 97) 0 20 20 H 5 1.067853( 19) 4 118.918( 59) 3 180.513( 98) 0 21 21 H 7 1.094385( 20) 6 107.101( 60) 1 379.978( 99) 0 22 22 H 9 1.088137( 21) 8 109.919( 61) 7 189.163(100) 0 23 23 H 9 1.086921( 22) 8 113.100( 62) 7 69.454(101) 0 24 24 H 9 1.088417( 23) 8 111.353( 63) 7 307.809(102) 0 25 25 H 10 1.088500( 24) 8 109.526( 64) 7 172.718(103) 0 26 26 H 10 1.088187( 25) 8 111.677( 65) 7 54.313(104) 0 27 27 H 10 1.085137( 26) 8 113.241( 66) 7 292.308(105) 0 28 28 H 11 1.088644( 27) 8 109.065( 67) 7 177.522(106) 0 29 29 H 11 1.086958( 28) 8 112.551( 68) 7 58.923(107) 0 30 30 H 11 1.087652( 29) 8 113.489( 69) 7 296.261(108) 0 31 31 H 13 1.088510( 30) 12 109.101( 70) 7 184.073(109) 0 32 32 H 13 1.086208( 31) 12 112.972( 71) 7 65.015(110) 0 33 33 H 13 1.087127( 32) 12 112.190( 72) 7 302.665(111) 0 34 34 H 14 1.088313( 33) 12 109.822( 73) 7 176.159(112) 0 35 35 H 14 1.088261( 34) 12 112.159( 74) 7 57.265(113) 0 36 36 H 14 1.087262( 35) 12 112.392( 75) 7 295.173(114) 0 37 37 H 15 1.087078( 36) 12 112.061( 76) 7 63.718(115) 0 38 38 H 15 1.086547( 37) 12 112.854( 77) 7 -58.670(116) 0 39 39 H 15 1.088613( 38) 12 109.471( 78) 7 182.224(117) 0 40 40 H 16 1.079688( 39) 3 109.202( 79) 2 -104.254(118) 0 41 41 H 16 1.078858( 40) 3 109.004( 80) 2 134.911(119) 0 42 42 H 16 1.077850( 41) 3 108.848( 81) 2 15.769(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.363048 3 7 0 1.147471 0.000000 2.064476 4 6 0 2.326820 -0.001850 1.410328 5 6 0 2.385974 -0.000403 0.051525 6 6 0 1.206727 0.008865 -0.716841 7 6 0 1.230810 -0.043748 -2.204579 8 14 0 2.423057 1.222592 -3.055849 9 6 0 2.453697 2.780054 -1.993619 10 6 0 1.688120 1.646701 -4.732560 11 6 0 4.175440 0.562626 -3.265664 12 14 0 1.293828 -1.907390 -2.775278 13 6 0 1.394594 -1.992582 -4.647896 14 6 0 -0.301450 -2.718080 -2.188915 15 6 0 2.754037 -2.795382 -1.989257 16 6 0 1.132430 0.038498 3.558350 17 1 0 -0.934937 -0.003022 -0.518000 18 1 0 -0.908672 -0.001255 1.925746 19 1 0 3.208918 -0.006696 2.014968 20 1 0 3.342195 -0.010340 -0.423716 21 1 0 0.243269 0.273214 -2.553830 22 1 0 2.981895 3.574944 -2.516304 23 1 0 2.954327 2.635845 -1.039694 24 1 0 1.447220 3.141456 -1.791024 25 1 0 2.261146 2.452530 -5.187656 26 1 0 0.661171 1.995695 -4.644640 27 1 0 1.698217 0.813473 -5.427650 28 1 0 4.775336 1.306177 -3.787588 29 1 0 4.209894 -0.347355 -3.859150 30 1 0 4.678908 0.361971 -2.322667 31 1 0 1.356267 -3.034797 -4.959620 32 1 0 2.316032 -1.573997 -5.042341 33 1 0 0.562343 -1.483439 -5.127453 34 1 0 -0.344826 -3.746200 -2.543193 35 1 0 -1.184649 -2.211013 -2.572523 36 1 0 -0.374710 -2.751736 -1.104646 37 1 0 2.667482 -2.844439 -0.906742 38 1 0 3.708049 -2.335534 -2.232126 39 1 0 2.792776 -3.821169 -2.351661 40 1 0 1.395323 1.031568 3.890656 41 1 0 1.837629 -0.685621 3.935553 42 1 0 0.143090 -0.214507 3.903248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363048 0.000000 3 N 2.361938 1.344876 0.000000 4 C 2.720868 2.327301 1.348621 0.000000 5 C 2.386531 2.722676 2.363443 1.360090 0.000000 6 C 1.403613 2.404622 2.781962 2.404074 1.407515 7 C 2.525268 3.774225 4.270093 3.777638 2.535013 8 Si 4.087070 5.185806 5.416602 4.631981 3.339590 9 C 4.209970 5.001654 5.089505 4.397947 3.452266 10 C 5.287579 6.535886 7.014530 6.392240 5.107585 11 C 5.330611 6.259060 6.155936 5.059736 3.810897 12 Si 3.607533 4.736863 5.204112 4.713539 3.580531 13 C 5.245780 6.484344 7.006239 6.444698 5.199632 14 C 3.502882 4.482775 5.251540 5.219220 4.430304 15 C 4.399548 5.161088 5.179572 4.420804 3.480254 16 C 3.734399 2.470472 1.494445 2.458088 3.724339 17 H 1.068850 2.100585 3.317471 3.789131 3.369394 18 H 2.129362 1.068791 2.060818 3.276289 3.790435 19 H 3.789103 3.274477 2.062053 1.069444 2.128939 20 H 3.368962 3.789841 3.317834 2.096371 1.067853 21 H 2.579898 3.933924 4.713913 4.486802 3.384365 22 H 5.291853 6.059810 6.093348 5.351730 4.442068 23 H 4.093494 4.631296 4.455141 3.654286 2.909224 24 H 3.894991 4.680957 4.982316 4.571949 3.761319 25 H 6.167614 7.351150 7.736188 7.040006 5.786319 26 H 5.098296 6.364924 7.016518 6.589932 5.386401 27 H 5.745004 7.046933 7.556257 6.915044 5.581825 28 H 6.233438 7.144157 7.008149 5.892749 4.706909 29 H 5.721617 6.716786 6.677457 5.606490 4.329023 30 H 5.236219 5.967219 5.643501 4.427181 3.320489 31 H 5.970535 7.143220 7.654510 7.121586 5.948061 32 H 5.767727 6.990742 7.372235 6.641438 5.331844 33 H 5.367271 6.681574 7.366602 6.931888 5.687429 34 H 4.541007 5.423250 6.123037 6.065326 5.312328 35 H 3.593027 4.666979 5.641731 5.750993 4.951947 36 H 2.988763 3.715101 4.464574 4.602742 4.065458 37 H 4.003557 4.512010 4.385134 3.683092 3.014310 38 H 4.918001 5.668300 5.520152 4.541073 3.523604 39 H 5.285001 6.016643 6.067176 5.381159 4.532003 40 H 4.260077 3.065919 2.111988 2.843883 4.096984 41 H 4.397219 3.234925 2.108868 2.661506 3.981944 42 H 3.911756 2.553253 2.106152 3.320927 4.462302 6 7 8 9 10 6 C 0.000000 7 C 1.488863 0.000000 8 Si 2.902335 1.936421 0.000000 9 C 3.296147 3.084447 1.885460 0.000000 10 C 4.363513 3.075294 1.879192 3.061437 0.000000 11 C 3.951761 3.188172 1.884257 3.082124 3.084439 12 Si 2.813678 1.950085 3.339261 4.891668 4.076515 13 C 4.415232 3.129628 3.732250 5.562817 3.652082 14 C 3.446423 3.082226 4.868614 6.152922 5.429533 15 C 3.446304 3.152471 4.170285 5.583521 5.328601 16 C 4.275939 5.764355 6.842179 6.331369 8.463704 17 H 2.150907 2.745299 4.383940 4.626641 5.231112 18 H 3.385008 4.651750 6.116739 5.865375 7.334311 19 H 3.387003 4.660350 5.276543 4.940152 7.111658 20 H 2.155578 2.762342 3.048452 3.322698 4.903864 21 H 2.091090 1.094385 2.429983 3.388816 2.953121 22 H 4.371064 4.032170 2.477290 1.088137 3.209948 23 H 3.171650 3.392298 2.518811 1.086921 4.027275 24 H 3.320366 3.219221 2.496814 1.088417 3.308317 25 H 5.203027 4.023897 2.466489 3.216555 1.088500 26 H 4.435395 3.230745 2.495233 3.294887 1.088187 27 H 4.804236 3.367712 2.513606 4.028743 1.085137 28 H 4.883388 4.109973 2.464883 3.283389 3.246511 29 H 4.361194 3.421216 2.510540 4.042910 3.331433 30 H 3.841797 3.473893 2.523309 3.302569 4.050053 31 H 5.223736 4.068460 4.784114 6.619215 4.698734 32 H 4.737717 3.401803 3.431984 5.317088 3.295927 33 H 4.700607 3.326072 3.882834 5.619209 3.349789 34 H 4.454593 4.038000 5.710769 7.122202 6.165191 35 H 3.753678 3.266017 5.003877 6.203502 5.272619 36 H 3.205036 3.334779 5.237363 6.276214 6.063273 37 H 3.211108 3.404743 4.606424 5.732532 5.980499 38 H 3.748188 3.374871 3.871690 5.272526 5.117663 39 H 4.456159 4.090267 5.106084 6.619616 6.065192 40 H 4.723400 6.191547 7.024717 6.229129 8.650085 41 H 4.746063 6.203342 7.270743 6.895326 8.977654 42 H 4.746202 6.206275 7.462742 7.005665 8.968188 11 12 13 14 15 11 C 0.000000 12 Si 3.826898 0.000000 13 C 4.021537 1.877261 0.000000 14 C 5.653757 1.883070 3.074003 0.000000 15 C 3.863395 1.881109 3.092076 3.062979 0.000000 16 C 7.490113 6.627773 8.457924 6.533437 6.437113 17 H 5.829715 3.699907 5.142091 3.250354 4.854935 18 H 7.288134 5.530279 7.244528 4.967927 6.045646 19 H 5.398460 5.497878 7.185351 6.111213 4.900765 20 H 3.016498 3.650267 5.056296 4.870722 3.248585 21 H 4.006549 2.430585 3.293097 3.062306 4.004869 22 H 3.325680 5.742179 6.169323 7.105609 6.396150 23 H 3.277849 5.139114 6.072414 6.370660 5.517246 24 H 4.033375 5.146176 5.875613 6.127832 6.082196 25 H 3.306102 5.075842 4.560842 6.503427 6.165491 26 H 4.037988 4.373653 4.055154 5.401564 5.863920 27 H 3.297535 3.821217 2.928164 5.192296 5.095207 28 H 1.088644 4.844861 4.801183 6.672642 4.913494 29 H 1.086958 3.480220 3.354818 5.363044 3.407177 30 H 1.087652 4.100442 4.662331 5.857352 3.712838 31 H 4.874288 2.458922 1.088510 3.244247 3.291526 32 H 3.343522 2.509109 1.086208 4.037595 3.317370 33 H 4.550507 2.499507 1.087127 3.302345 4.046356 34 H 6.286554 2.473919 3.245078 1.088313 3.288443 35 H 6.074873 2.505224 3.317737 1.088261 4.024293 36 H 6.029832 2.507579 4.032539 1.087262 3.251692 37 H 4.409824 2.501283 4.042541 3.236432 1.087078 38 H 3.112233 2.511331 3.362385 4.027939 1.086547 39 H 4.686665 2.467560 3.251360 3.289001 1.088613 40 H 7.691676 7.285770 9.058275 7.341667 7.145979 41 H 7.673397 6.842784 8.693677 6.798210 6.355649 42 H 8.261785 6.985181 8.823257 6.601511 6.942591 16 17 18 19 20 16 C 0.000000 17 H 4.570816 0.000000 18 H 2.614015 2.443888 0.000000 19 H 2.587639 4.856694 4.118560 0.000000 20 H 4.554371 4.278177 4.856946 2.442326 0.000000 21 H 6.180974 2.368349 4.633454 5.454112 3.771091 22 H 7.268314 5.668918 6.903442 5.780321 4.166894 23 H 5.586370 4.728865 5.538131 4.047073 2.744479 24 H 6.192191 4.145239 5.407517 5.244046 3.923554 25 H 9.142985 6.168499 8.165127 7.669672 5.470788 26 H 8.446404 4.855058 7.044302 7.406143 5.387788 27 H 9.037085 5.630705 7.844239 7.638551 5.331106 28 H 8.297022 6.709055 8.164527 6.151988 3.886225 29 H 8.039836 6.144195 7.732045 5.968522 3.559310 30 H 6.875209 5.908071 7.028655 4.594765 2.351900 31 H 9.058204 5.845448 7.857519 7.826020 5.802213 32 H 8.830228 5.788473 7.837504 7.284180 4.982944 33 H 8.836542 5.067597 7.355840 7.758822 5.658864 34 H 7.330420 4.296628 5.857811 6.884026 5.660650 35 H 6.929413 3.026325 5.019325 6.723654 5.472901 36 H 5.639186 2.865909 4.127171 5.487224 4.668437 37 H 5.532156 4.604584 5.375459 4.108810 2.953077 38 H 6.767530 5.471395 6.637083 4.869336 2.968287 39 H 7.251345 5.642376 6.825590 5.812987 4.305955 40 H 1.079688 5.092812 3.199372 2.808083 4.846616 41 H 1.078858 5.290293 3.471289 2.455610 4.660789 42 H 1.077850 4.555689 2.249931 3.606673 5.385032 21 22 23 24 25 21 H 0.000000 22 H 4.289860 0.000000 23 H 3.901854 1.750155 0.000000 24 H 3.202840 1.751905 1.758269 0.000000 25 H 3.969671 2.985868 4.209476 3.560085 0.000000 26 H 2.740998 3.522725 4.320183 3.173919 1.750281 27 H 3.266129 4.213014 4.914571 4.325224 1.749570 28 H 4.809241 3.159097 3.554576 4.293119 3.097655 29 H 4.221739 4.323846 4.292465 4.907271 3.660862 30 H 4.442545 3.638756 3.129010 4.295578 4.292339 31 H 4.239048 7.231952 7.076425 6.942217 5.566109 32 H 3.728435 5.773718 5.843917 5.793220 4.029523 33 H 3.132279 6.185431 6.276931 5.770998 4.287355 34 H 4.062223 8.041576 7.339988 7.156605 7.225548 35 H 2.865429 7.130255 6.555358 6.015513 6.360901 36 H 3.410624 7.299757 6.333462 6.206469 7.120611 37 H 4.278956 6.625558 5.489396 6.172676 6.822699 38 H 4.348995 5.961695 5.167650 5.941661 5.809841 39 H 4.827508 7.400362 6.590932 7.113577 6.905419 40 H 6.590426 7.073550 5.414107 6.061007 9.229547 41 H 6.750810 7.815895 6.085412 6.898740 9.657138 42 H 6.476246 7.976804 6.360836 6.737059 9.707924 26 27 28 29 30 26 H 0.000000 27 H 1.756764 0.000000 28 H 4.258676 3.521537 0.000000 29 H 4.324386 3.180603 1.749004 0.000000 30 H 4.919636 4.327735 1.745513 1.756103 0.000000 31 H 5.088047 3.891678 5.648694 4.071433 5.434290 32 H 3.954673 2.496031 3.989735 2.547804 4.089961 33 H 3.513865 2.579948 5.227476 4.025408 5.312107 34 H 6.196569 5.769293 7.300075 5.833470 6.493351 35 H 5.039555 5.060651 7.026267 5.850618 6.408118 36 H 6.011881 5.974622 7.084336 5.864038 6.059522 37 H 6.436152 5.895626 5.474480 4.163072 4.041255 38 H 5.819212 4.915998 4.101295 2.617615 2.868327 39 H 6.605861 5.669187 5.681735 4.043282 4.588790 40 H 8.620892 9.325778 8.393767 8.359589 7.059439 41 H 9.066047 9.483475 8.499664 8.154720 6.952384 42 H 8.844195 9.515294 9.105995 8.764209 7.724506 31 32 33 34 35 31 H 0.000000 32 H 1.749837 0.000000 33 H 1.750770 1.758088 0.000000 34 H 3.039562 4.247867 3.552668 0.000000 35 H 3.582333 4.331346 3.179468 1.750132 0.000000 36 H 4.235237 4.912495 4.320836 1.749076 1.761546 37 H 4.263959 4.340589 4.909006 3.544735 4.244405 38 H 3.668661 3.227220 4.359410 4.302620 4.906106 39 H 3.079512 3.537913 4.259677 3.144337 4.296661 40 H 9.739827 9.350674 9.399224 8.200585 7.677452 41 H 9.212733 9.034415 9.186999 7.490287 7.335942 42 H 9.379567 9.305560 9.129048 7.366649 6.905399 36 37 38 39 40 36 H 0.000000 37 H 3.050032 0.000000 38 H 4.255979 1.760229 0.000000 39 H 3.568151 1.748568 1.749035 0.000000 40 H 6.511486 6.297368 7.360336 8.029225 0.000000 41 H 5.879361 5.366281 6.652891 7.090348 1.773806 42 H 5.637788 6.035321 7.406113 7.691081 1.766620 41 42 41 H 0.000000 42 H 1.759106 0.000000 Interatomic angles: C1-C2-N3=121.4367 C2-N3-C4=119.5475 N3-C4-C5=121.5083 C2-C1-C6=120.7112 C1-C6-C7=121.6015 C6-C7-Si8=115.222 C7-Si8-C9=107.6098 C7-Si8-C10=107.3999 C9-Si8-C10=108.8206 C7-Si8-C11=113.1105 C9-Si8-C11=109.6907 C10-Si8-C11=110.085 C6-C7-Si12=109.0702 Si8-C7-Si12=118.4519 C7-Si12-C13=109.6962 C7-Si12-C14=107.0333 C13-Si12-C14=109.667 C7-Si12-C15=110.728 C13-Si12-C15=110.7154 C14-Si12-C15=108.9216 C2-N3-C16=120.8485 C4-N3-C16=119.5841 C2-C1-H17=118.9884 C6-C1-H17=120.2999 C1-C2-H18=121.768 N3-C2-H18=116.7953 N3-C4-H19=116.5554 C5-C4-H19=121.9362 C4-C5-H20=118.918 C6-C7-H21=107.101 Si8-C7-H21=103.0553 Si12-C7-H21=102.272 Si8-C9-H22=109.9192 Si8-C9-H23=113.0997 H22-C9-H23=107.1524 Si8-C9-H24=111.3534 H22-C9-H24=107.2009 H23-C9-H24=107.8552 Si8-C10-H25=109.5263 Si8-C10-H26=111.677 H25-C10-H26=107.0475 Si8-C10-H27=113.2412 H25-C10-H27=107.202 H26-C10-H27=107.8663 Si8-C11-H28=109.0651 Si8-C11-H29=112.5508 H28-C11-H29=107.0116 Si8-C11-H30=113.4889 H28-C11-H30=106.6539 H29-C11-H30=107.7142 Si12-C13-H31=109.1007 Si12-C13-H32=112.9724 H31-C13-H32=107.1484 Si12-C13-H33=112.1905 H31-C13-H33=107.1657 H32-C13-H33=107.9841 Si12-C14-H34=109.8223 Si12-C14-H35=112.159 H34-C14-H35=107.0423 Si12-C14-H36=112.3918 H34-C14-H36=107.0199 H35-C14-H36=108.1355 Si12-C15-H37=112.061 Si12-C15-H38=112.8538 H37-C15-H38=108.1553 Si12-C15-H39=109.4713 H37-C15-H39=106.9668 H38-C15-H39=107.0459 N3-C16-H40=109.2024 N3-C16-H41=109.0037 H40-C16-H41=110.5226 N3-C16-H42=108.8478 H40-C16-H42=109.9323 H41-C16-H42=109.3021 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.733333 0.352250 -1.336858 2 6 0 3.076330 0.299398 -1.109999 3 7 0 3.573976 -0.163295 0.050585 4 6 0 2.730559 -0.583815 1.015256 5 6 0 1.381812 -0.554916 0.842364 6 6 0 0.823830 -0.086135 -0.361794 7 6 0 -0.647552 0.011046 -0.567480 8 14 0 -1.651989 -1.578999 -0.106406 9 6 0 -0.567108 -3.071484 -0.494325 10 6 0 -3.168295 -1.627090 -1.215400 11 6 0 -2.172581 -1.625889 1.703900 12 14 0 -1.272464 1.731949 0.103943 13 6 0 -3.136901 1.845064 -0.083648 14 6 0 -0.448375 3.064039 -0.941220 15 6 0 -0.768968 1.968114 1.900964 16 6 0 5.049484 -0.251098 0.270888 17 1 0 1.380500 0.729963 -2.272424 18 1 0 3.783919 0.623605 -1.842477 19 1 0 3.177447 -0.937560 1.920168 20 1 0 0.752065 -0.890214 1.636911 21 1 0 -0.816323 0.106397 -1.644560 22 1 0 -1.148987 -3.986453 -0.403264 23 1 0 0.284355 -3.165172 0.174728 24 1 0 -0.187719 -3.031423 -1.513693 25 1 0 -3.690831 -2.571806 -1.076472 26 1 0 -2.898789 -1.563344 -2.267756 27 1 0 -3.878105 -0.833761 -1.004874 28 1 0 -2.767229 -2.520643 1.879845 29 1 0 -2.788527 -0.774796 1.982696 30 1 0 -1.333937 -1.668054 2.395193 31 1 0 -3.466649 2.835087 0.226147 32 1 0 -3.669223 1.123722 0.529661 33 1 0 -3.454884 1.708885 -1.114272 34 1 0 -0.818806 4.044600 -0.648463 35 1 0 -0.663288 2.945394 -2.001431 36 1 0 0.631357 3.080912 -0.814597 37 1 0 0.310848 2.004336 2.021061 38 1 0 -1.156285 1.190390 2.553433 39 1 0 -1.161185 2.915668 2.266181 40 1 0 5.360278 -1.281719 0.187502 41 1 0 5.282043 0.135987 1.250693 42 1 0 5.549054 0.344880 -0.475436 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5605768 0.3075845 0.2445467 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1428.8272560945 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.68004169 A.U. after 12 cycles Convg = 0.9183D-08 -V/T = 2.0050 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000079870 0.003265334 -0.000174278 2 6 -0.000110518 0.000139888 0.000004369 3 7 0.000397244 0.000599044 -0.000134741 4 6 -0.000109835 -0.000165880 0.000357270 5 6 -0.000423574 -0.000788886 -0.000177015 6 6 0.001855285 -0.004661772 0.001193634 7 6 -0.002963770 0.002022066 -0.000776449 8 14 -0.000095482 0.000345771 -0.000101036 9 6 0.000404657 0.000236376 -0.000011026 10 6 -0.000085113 -0.000011025 0.000032998 11 6 -0.000060847 -0.000090475 0.000000082 12 14 0.001323070 0.000423931 -0.000043642 13 6 0.000132576 -0.000060945 -0.000089230 14 6 0.000006194 -0.000240253 -0.000060470 15 6 0.000262842 0.000560325 -0.000039412 16 6 -0.000166714 -0.000380127 0.000018273 17 1 0.000037280 -0.000053159 0.000034622 18 1 -0.000012913 -0.000048692 0.000040687 19 1 -0.000010316 0.000112831 0.000003103 20 1 -0.000185245 -0.000086544 0.000169243 21 1 -0.000000090 -0.001261291 -0.000132950 22 1 0.000037101 -0.000018474 -0.000002201 23 1 -0.000112004 0.000300083 -0.000129318 24 1 0.000090816 0.000097954 -0.000102762 25 1 0.000030278 -0.000018045 -0.000001001 26 1 0.000003129 0.000012564 -0.000004001 27 1 -0.000073181 -0.000003189 -0.000014967 28 1 -0.000045928 -0.000011119 -0.000070213 29 1 0.000063297 0.000078894 0.000142805 30 1 -0.000037205 -0.000225163 0.000162159 31 1 -0.000012795 0.000006458 -0.000045071 32 1 -0.000131528 -0.000108979 -0.000068143 33 1 -0.000002951 0.000050132 0.000030373 34 1 -0.000046429 -0.000052365 -0.000022105 35 1 0.000078230 0.000009492 -0.000024220 36 1 -0.000084136 -0.000067156 -0.000044838 37 1 0.000167930 -0.000076616 0.000156552 38 1 0.000130337 -0.000013080 0.000026560 39 1 -0.000197993 0.000132498 -0.000057881 40 1 0.000014751 -0.000065015 -0.000074087 41 1 0.000094165 0.000045593 0.000034313 42 1 -0.000080742 0.000069015 -0.000005985 ------------------------------------------------------------------- Cartesian Forces: Max 0.004661772 RMS 0.000675588 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000235( 1) 3 N 2 -0.000302( 2) 1 -0.000099( 42) 4 C 3 -0.000807( 3) 2 -0.001523( 43) 1 -0.004193( 82) 0 5 C 4 -0.000020( 4) 3 -0.001419( 44) 2 -0.001914( 83) 0 6 C 1 0.000579( 5) 2 0.001346( 45) 3 -0.003495( 84) 0 7 C 6 0.001197( 6) 1 -0.001535( 46) 2 -0.001256( 85) 0 8 Si 7 0.000571( 7) 6 0.001694( 47) 1 0.001017( 86) 0 9 C 8 0.000377( 8) 7 0.002871( 48) 6 -0.000656( 87) 0 10 C 8 0.000033( 9) 7 -0.000356( 49) 6 0.000314( 88) 0 11 C 8 -0.000014( 10) 7 -0.001301( 50) 6 -0.000366( 89) 0 12 Si 7 -0.000404( 11) 6 0.001415( 51) 1 -0.008105( 90) 0 13 C 12 0.000176( 12) 7 0.000346( 52) 6 -0.000290( 91) 0 14 C 12 0.000143( 13) 7 0.001221( 53) 6 0.000508( 92) 0 15 C 12 0.000033( 14) 7 -0.001599( 54) 6 -0.001219( 93) 0 16 C 3 -0.000035( 15) 2 -0.000376( 55) 1 0.000597( 94) 0 17 H 1 -0.000049( 16) 2 -0.000025( 56) 3 -0.000094( 95) 0 18 H 2 0.000032( 17) 1 0.000056( 57) 6 0.000084( 96) 0 19 H 4 -0.000007( 18) 3 -0.000017( 58) 2 -0.000204( 97) 0 20 H 5 -0.000240( 19) 4 -0.000141( 59) 3 0.000156( 98) 0 21 H 7 -0.000323( 20) 6 0.000589( 60) 1 -0.002358( 99) 0 22 H 9 0.000006( 21) 8 -0.000039( 61) 7 -0.000071( 100) 0 23 H 9 -0.000205( 22) 8 0.000566( 62) 7 0.000069( 101) 0 24 H 9 -0.000071( 23) 8 0.000111( 63) 7 -0.000274( 102) 0 25 H 10 0.000003( 24) 8 -0.000035( 64) 7 0.000060( 103) 0 26 H 10 0.000001( 25) 8 0.000011( 65) 7 0.000024( 104) 0 27 H 10 0.000011( 26) 8 0.000082( 66) 7 0.000117( 105) 0 28 H 11 0.000001( 27) 8 -0.000068( 67) 7 -0.000151( 106) 0 29 H 11 -0.000142( 28) 8 0.000155( 68) 7 -0.000131( 107) 0 30 H 11 0.000165( 29) 8 -0.000089( 69) 7 0.000419( 108) 0 31 H 13 0.000007( 30) 12 0.000091( 70) 7 0.000030( 109) 0 32 H 13 -0.000129( 31) 12 0.000259( 71) 7 0.000068( 110) 0 33 H 13 0.000012( 32) 12 -0.000083( 72) 7 0.000078( 111) 0 34 H 14 0.000059( 33) 12 0.000077( 73) 7 -0.000046( 112) 0 35 H 14 -0.000051( 34) 12 -0.000131( 74) 7 0.000027( 113) 0 36 H 14 -0.000037( 35) 12 0.000223( 75) 7 -0.000041( 114) 0 37 H 15 0.000146( 36) 12 0.000393( 76) 7 -0.000052( 115) 0 38 H 15 0.000103( 37) 12 0.000175( 77) 7 0.000007( 116) 0 39 H 15 -0.000113( 38) 12 -0.000443( 78) 7 -0.000065( 117) 0 40 H 16 -0.000079( 39) 3 -0.000108( 79) 2 -0.000058( 118) 0 41 H 16 0.000043( 40) 3 0.000044( 80) 2 0.000191( 119) 0 42 H 16 0.000056( 41) 3 -0.000046( 81) 2 -0.000169( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.008105420 RMS 0.001092866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 4 out of a maximum of 130 on scan point 14 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 3 4 Trust test= 8.80D-01 RLast= 2.31D-01 DXMaxT set to 2.00D-01 Eigenvalues --- 0.00182 0.00332 0.00514 0.00713 0.00761 Eigenvalues --- 0.00934 0.01447 0.02213 0.03597 0.04117 Eigenvalues --- 0.05466 0.06904 0.07681 0.07749 0.07854 Eigenvalues --- 0.08004 0.08147 0.08224 0.08283 0.08492 Eigenvalues --- 0.09028 0.09100 0.09183 0.09353 0.10022 Eigenvalues --- 0.10609 0.10694 0.13109 0.13118 0.16072 Eigenvalues --- 0.17065 0.17773 0.17859 0.18325 0.18716 Eigenvalues --- 0.18807 0.19416 0.19643 0.19932 0.20140 Eigenvalues --- 0.20560 0.21133 0.21585 0.21796 0.22391 Eigenvalues --- 0.23098 0.24340 0.26377 0.28146 0.28564 Eigenvalues --- 0.29915 0.30133 0.30259 0.30684 0.31199 Eigenvalues --- 0.31461 0.31716 0.31973 0.32336 0.32569 Eigenvalues --- 0.33024 0.33131 0.33294 0.33686 0.33826 Eigenvalues --- 0.33989 0.34061 0.34210 0.34809 0.35099 Eigenvalues --- 0.35138 0.36015 0.36197 0.36408 0.37619 Eigenvalues --- 0.38105 0.38337 0.38368 0.38406 0.38418 Eigenvalues --- 0.38456 0.38504 0.38528 0.38585 0.38615 Eigenvalues --- 0.38677 0.38761 0.38991 0.39200 0.39289 Eigenvalues --- 0.39472 0.39562 0.39893 0.40297 0.40639 Eigenvalues --- 0.40817 0.41167 0.41247 0.41314 0.41612 Eigenvalues --- 0.42708 0.43800 0.44924 0.46740 0.47272 Eigenvalues --- 0.49216 0.50082 0.51844 0.54470 0.56260 Eigenvalues --- 0.58937 0.61759 0.67897 0.76321 0.83688 Eigenvalues --- 0.98529 2.14025 3.47326 24.156211000.00000 RFO step: Lambda=-1.43214847D-04. Quartic linear search produced a step of 0.00698. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57579 0.00024 0.00001 -0.00003 -0.00002 2.57576 r2 2.54145 -0.00030 -0.00001 0.00009 0.00008 2.54153 r3 2.54852 -0.00081 0.00000 -0.00081 -0.00081 2.54772 r4 2.57020 -0.00002 0.00000 0.00082 0.00082 2.57101 r5 2.65244 0.00058 0.00000 0.00026 0.00025 2.65270 r6 2.81354 0.00120 0.00003 0.00407 0.00411 2.81765 r7 3.65931 0.00057 -0.00004 0.00109 0.00106 3.66036 r8 3.56300 0.00038 0.00001 0.00085 0.00085 3.56386 r9 3.55116 0.00003 0.00000 0.00013 0.00013 3.55129 r10 3.56073 -0.00001 0.00001 0.00032 0.00033 3.56106 r11 3.68513 -0.00040 0.00002 0.00006 0.00008 3.68520 r12 3.54751 0.00018 0.00000 0.00087 0.00087 3.54838 r13 3.55849 0.00014 0.00000 0.00040 0.00040 3.55888 r14 3.55478 0.00003 0.00000 0.00039 0.00039 3.55517 r15 2.82409 -0.00003 0.00000 0.00010 0.00010 2.82419 r16 2.01983 -0.00005 0.00000 -0.00017 -0.00017 2.01966 r17 2.01972 0.00003 0.00000 -0.00008 -0.00008 2.01964 r18 2.02096 -0.00001 0.00000 0.00008 0.00009 2.02104 r19 2.01795 -0.00024 0.00000 -0.00045 -0.00046 2.01749 r20 2.06809 -0.00032 0.00001 -0.00076 -0.00076 2.06733 r21 2.05628 0.00001 0.00000 0.00023 0.00024 2.05652 r22 2.05398 -0.00020 0.00000 -0.00041 -0.00042 2.05357 r23 2.05681 -0.00007 0.00000 -0.00023 -0.00023 2.05658 r24 2.05697 0.00000 0.00000 0.00004 0.00004 2.05700 r25 2.05638 0.00000 0.00000 0.00010 0.00010 2.05648 r26 2.05061 0.00001 0.00000 -0.00030 -0.00030 2.05031 r27 2.05724 0.00000 0.00000 -0.00017 -0.00017 2.05707 r28 2.05405 -0.00014 0.00000 -0.00041 -0.00041 2.05364 r29 2.05536 0.00016 0.00000 0.00041 0.00041 2.05577 r30 2.05699 0.00001 0.00000 0.00007 0.00007 2.05706 r31 2.05264 -0.00013 0.00000 -0.00049 -0.00049 2.05214 r32 2.05437 0.00001 0.00000 0.00005 0.00005 2.05442 r33 2.05661 0.00006 0.00000 0.00017 0.00017 2.05678 r34 2.05652 -0.00005 0.00000 -0.00001 -0.00001 2.05650 r35 2.05463 -0.00004 -0.00001 -0.00020 -0.00021 2.05442 r36 2.05428 0.00015 0.00000 0.00021 0.00021 2.05449 r37 2.05328 0.00010 0.00001 0.00017 0.00018 2.05346 r38 2.05718 -0.00011 0.00000 -0.00036 -0.00036 2.05682 r39 2.04031 -0.00008 0.00000 -0.00015 -0.00015 2.04017 r40 2.03875 0.00004 0.00000 0.00018 0.00018 2.03893 r41 2.03684 0.00006 0.00000 -0.00003 -0.00003 2.03681 a1 2.11947 -0.00010 0.00000 -0.00045 -0.00045 2.11902 a2 2.08650 -0.00152 0.00000 0.00011 0.00011 2.08660 a3 2.12072 -0.00142 0.00000 -0.00013 -0.00014 2.12059 a4 2.10681 0.00135 0.00001 0.00052 0.00053 2.10734 a5 2.12235 -0.00153 -0.00002 -0.00313 -0.00315 2.11919 a6 2.01100 0.00169 0.00015 0.00431 0.00446 2.01547 a7 1.87815 0.00287 0.00003 0.01120 0.01123 1.88938 a8 1.87448 -0.00036 0.00001 -0.00028 -0.00027 1.87421 a9 1.97415 -0.00130 -0.00001 -0.00719 -0.00720 1.96695 a10 1.90363 0.00141 -0.00009 -0.00160 -0.00170 1.90194 a11 1.91456 0.00035 0.00002 0.00244 0.00247 1.91703 a12 1.86808 0.00122 0.00006 0.00435 0.00441 1.87249 a13 1.93257 -0.00160 -0.00007 -0.00330 -0.00336 1.92920 a14 2.10920 -0.00038 0.00003 0.00077 0.00080 2.11000 a15 2.07674 -0.00002 0.00000 -0.00033 -0.00034 2.07640 a16 2.12525 0.00006 0.00000 0.00028 0.00028 2.12553 a17 2.03427 -0.00002 0.00000 0.00013 0.00013 2.03441 a18 2.07551 -0.00014 -0.00001 -0.00070 -0.00070 2.07481 a19 1.86927 0.00059 -0.00001 0.00088 0.00087 1.87014 a20 1.91845 -0.00004 -0.00001 -0.00447 -0.00448 1.91397 a21 1.97396 0.00057 0.00003 0.00460 0.00463 1.97860 a22 1.94348 0.00011 -0.00002 0.00106 0.00105 1.94453 a23 1.91159 -0.00003 -0.00001 -0.00048 -0.00049 1.91110 a24 1.94913 0.00001 -0.00001 -0.00166 -0.00167 1.94746 a25 1.97643 0.00008 0.00002 0.00221 0.00223 1.97866 a26 1.90355 -0.00007 0.00001 0.00139 0.00139 1.90494 a27 1.96438 0.00016 -0.00002 -0.00016 -0.00018 1.96420 a28 1.98076 -0.00009 0.00003 -0.00096 -0.00093 1.97983 a29 1.90417 0.00009 -0.00001 -0.00129 -0.00130 1.90287 a30 1.97174 0.00026 0.00000 0.00223 0.00224 1.97398 a31 1.95809 -0.00008 0.00000 -0.00046 -0.00045 1.95764 a32 1.91676 0.00008 -0.00003 -0.00171 -0.00175 1.91501 a33 1.95754 -0.00013 0.00001 -0.00120 -0.00119 1.95636 a34 1.96161 0.00022 0.00002 0.00332 0.00335 1.96495 a35 1.95583 0.00039 0.00000 0.00405 0.00404 1.95988 a36 1.96967 0.00017 -0.00003 -0.00002 -0.00005 1.96962 a37 1.91063 -0.00044 0.00003 -0.00333 -0.00331 1.90733 a38 1.90594 -0.00011 0.00000 -0.00085 -0.00085 1.90509 a39 1.90247 0.00004 0.00000 0.00051 0.00051 1.90299 a40 1.89975 -0.00005 0.00000 -0.00005 -0.00005 1.89970 d1 -0.00158 -0.00419 -0.00001 -0.00192 -0.00193 -0.00351 d2 0.00287 -0.00191 0.00002 0.00130 0.00131 0.00418 d3 -0.00735 -0.00350 -0.00002 -0.00191 -0.00194 -0.00928 d4 3.09995 -0.00126 -0.00012 0.00077 0.00065 3.10061 d6 5.70222 -0.00066 -0.00007 -0.00193 -0.00199 5.70023 d7 3.65999 0.00031 -0.00004 -0.00211 -0.00214 3.65784 d8 1.53645 -0.00037 -0.00001 -0.00166 -0.00167 1.53478 d10 3.18113 -0.00029 0.00007 -0.00217 -0.00210 3.17903 d11 1.10564 0.00051 0.00005 -0.00014 -0.00009 1.10555 d12 5.31902 -0.00122 0.00003 -0.00531 -0.00528 5.31374 d13 3.11158 0.00060 0.00000 0.00570 0.00570 3.11728 d14 3.13836 -0.00009 -0.00001 -0.00152 -0.00153 3.13683 d15 3.13563 0.00008 -0.00002 -0.00007 -0.00009 3.13554 d16 3.14675 -0.00020 0.00002 0.00058 0.00060 3.14736 d17 3.15055 0.00016 0.00001 0.00006 0.00007 3.15062 d18 6.63186 -0.00236 0.00056 -0.01229 -0.01173 6.62013 d19 3.30151 -0.00007 0.00011 -0.00387 -0.00376 3.29775 d20 1.21220 0.00007 0.00009 -0.00338 -0.00329 1.20891 d21 5.37227 -0.00027 0.00009 -0.00766 -0.00757 5.36470 d22 3.01449 0.00006 -0.00006 0.01403 0.01397 3.02846 d23 0.94795 0.00002 -0.00005 0.01550 0.01546 0.96341 d24 5.10174 0.00012 -0.00006 0.01533 0.01528 5.11702 d25 3.09835 -0.00015 -0.00004 0.01010 0.01006 3.10841 d26 1.02840 -0.00013 -0.00003 0.00930 0.00927 1.03767 d27 5.17072 0.00042 -0.00002 0.01233 0.01232 5.18304 d28 3.21268 0.00003 -0.00012 0.00055 0.00043 3.21311 d29 1.13472 0.00007 -0.00011 0.00028 0.00017 1.13489 d30 5.28250 0.00008 -0.00012 -0.00103 -0.00116 5.28135 d31 3.07455 -0.00005 -0.00012 -0.01037 -0.01049 3.06406 d32 0.99947 0.00003 -0.00010 -0.00784 -0.00794 0.99153 d33 5.15174 -0.00004 -0.00014 -0.00922 -0.00936 5.14238 d34 1.11209 -0.00005 -0.00020 -0.00289 -0.00309 1.10900 d35 -1.02399 0.00001 -0.00017 -0.00554 -0.00571 -1.02970 d36 3.18042 -0.00006 -0.00018 -0.00304 -0.00321 3.17720 d37 -1.81957 -0.00006 -0.00069 -0.04879 -0.04948 -1.86905 d38 2.35464 0.00019 -0.00071 -0.04898 -0.04970 2.30494 d39 0.27522 -0.00017 -0.00071 -0.05066 -0.05137 0.22384 d5 8.62091 0.00102 0.00070 0.00221 0.00291 8.62383 d9 4.71239 -0.00811 0.00000 0.00000 0.00000 4.71239 Item Value Threshold Converged? Maximum Force 0.004193 0.002500 NO RMS Force 0.000808 0.001667 YES Maximum Displacement 0.051372 0.010000 NO RMS Displacement 0.008932 0.006667 NO Predicted change in Energy=-7.283768D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.363036( 1) 3 3 N 2 1.344918( 2) 1 121.411( 42) 4 4 C 3 1.348194( 3) 2 119.554( 43) 1 -0.201( 82) 0 5 5 C 4 1.360522( 4) 3 121.501( 44) 2 0.239( 83) 0 6 6 C 1 1.403747( 5) 2 120.741( 45) 3 -0.532( 84) 0 7 7 C 6 1.491037( 6) 1 121.421( 46) 2 177.652( 85) 0 8 8 Si 7 1.936980( 7) 6 115.478( 47) 1 494.109( 86) 0 9 9 C 8 1.885913( 8) 7 108.253( 48) 6 326.599( 87) 0 10 10 C 8 1.879262( 9) 7 107.384( 49) 6 209.579( 88) 0 11 11 C 8 1.884434( 10) 7 112.698( 50) 6 87.937( 89) 0 12 12 Si 7 1.950125( 11) 6 108.973( 51) 1 270.000( 90) 0 13 13 C 12 1.877723( 12) 7 109.837( 52) 6 182.145( 91) 0 14 14 C 12 1.883280( 13) 7 107.286( 53) 6 63.344( 92) 0 15 15 C 12 1.881315( 14) 7 110.535( 54) 6 304.455( 93) 0 16 16 C 3 1.494498( 15) 2 120.894( 55) 1 178.607( 94) 0 17 17 H 1 1.068759( 16) 2 118.969( 56) 3 179.727( 95) 0 18 18 H 2 1.068749( 17) 1 121.784( 57) 6 179.653( 96) 0 19 19 H 4 1.069489( 18) 3 116.563( 58) 2 180.330( 97) 0 20 20 H 5 1.067612( 19) 4 118.878( 59) 3 180.517( 98) 0 21 21 H 7 1.093984( 20) 6 107.151( 60) 1 379.306( 99) 0 22 22 H 9 1.088262( 21) 8 109.663( 61) 7 188.947(100) 0 23 23 H 9 1.086701( 22) 8 113.365( 62) 7 69.266(101) 0 24 24 H 9 1.088297( 23) 8 111.413( 63) 7 307.375(102) 0 25 25 H 10 1.088519( 24) 8 109.498( 64) 7 173.518(103) 0 26 26 H 10 1.088240( 25) 8 111.581( 65) 7 55.199(104) 0 27 27 H 10 1.084976( 26) 8 113.369( 66) 7 293.183(105) 0 28 28 H 11 1.088553( 27) 8 109.145( 67) 7 178.099(106) 0 29 29 H 11 1.086742( 28) 8 112.540( 68) 7 59.454(107) 0 30 30 H 11 1.087867( 29) 8 113.436( 69) 7 296.966(108) 0 31 31 H 13 1.088549( 30) 12 109.026( 70) 7 184.098(109) 0 32 32 H 13 1.085948( 31) 12 113.101( 71) 7 65.025(110) 0 33 33 H 13 1.087154( 32) 12 112.165( 72) 7 302.599(111) 0 34 34 H 14 1.088404( 33) 12 109.722( 73) 7 175.558(112) 0 35 35 H 14 1.088254( 34) 12 112.091( 74) 7 56.810(113) 0 36 36 H 14 1.087152( 35) 12 112.584( 75) 7 294.637(114) 0 37 37 H 15 1.087190( 36) 12 112.293( 76) 7 63.541(115) 0 38 38 H 15 1.086642( 37) 12 112.851( 77) 7 -58.997(116) 0 39 39 H 15 1.088422( 38) 12 109.282( 78) 7 182.040(117) 0 40 40 H 16 1.079610( 39) 3 109.153( 79) 2 -107.089(118) 0 41 41 H 16 1.078953( 40) 3 109.033( 80) 2 132.063(119) 0 42 42 H 16 1.077832( 41) 3 108.845( 81) 2 12.825(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.363036 3 7 0 1.147825 0.000000 2.063966 4 6 0 2.326570 -0.004114 1.409619 5 6 0 2.385092 -0.003444 0.050357 6 6 0 1.206444 0.011201 -0.717545 7 6 0 1.225156 -0.040764 -2.207559 8 14 0 2.414093 1.221677 -3.070441 9 6 0 2.464914 2.792562 -2.028133 10 6 0 1.670318 1.639062 -4.745019 11 6 0 4.161198 0.547743 -3.281458 12 14 0 1.288845 -1.905053 -2.776204 13 6 0 1.379331 -1.997125 -4.649484 14 6 0 -0.300758 -2.724687 -2.186196 15 6 0 2.760294 -2.782285 -1.998612 16 6 0 1.134551 0.031177 3.558079 17 1 0 -0.935026 -0.004456 -0.517641 18 1 0 -0.908474 -0.002934 1.925967 19 1 0 3.208987 -0.009431 2.013870 20 1 0 3.341184 -0.015257 -0.424557 21 1 0 0.232734 0.262985 -2.553442 22 1 0 2.997362 3.573167 -2.568012 23 1 0 2.969807 2.661121 -1.074863 24 1 0 1.463593 3.168185 -1.826507 25 1 0 2.250124 2.432946 -5.212401 26 1 0 0.649318 2.003456 -4.649916 27 1 0 1.661471 0.800246 -5.433120 28 1 0 4.768856 1.287175 -3.800054 29 1 0 4.188175 -0.360525 -3.877552 30 1 0 4.660715 0.337525 -2.338194 31 1 0 1.340784 -3.040989 -4.955751 32 1 0 2.296831 -1.579016 -5.052795 33 1 0 0.542598 -1.492276 -5.125836 34 1 0 -0.342965 -3.749298 -2.550905 35 1 0 -1.186924 -2.216438 -2.561280 36 1 0 -0.369914 -2.769527 -1.102173 37 1 0 2.687797 -2.827634 -0.914790 38 1 0 3.710244 -2.321198 -2.255096 39 1 0 2.797150 -3.809234 -2.357330 40 1 0 1.443405 1.009358 3.894722 41 1 0 1.805079 -0.727017 3.931811 42 1 0 0.134100 -0.175510 3.901737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363036 0.000000 3 N 2.361664 1.344918 0.000000 4 C 2.720289 2.327040 1.348194 0.000000 5 C 2.385626 2.722463 2.363359 1.360522 0.000000 6 C 1.403747 2.405089 2.782151 2.404110 1.406805 7 C 2.525071 3.775157 4.272419 3.781327 2.538706 8 Si 4.092425 5.193847 5.427528 4.645553 3.352781 9 C 4.241170 5.037284 5.126246 4.433810 3.484844 10 C 5.290717 6.541010 7.022948 6.403926 5.119019 11 C 5.327622 6.259945 6.160682 5.067210 3.815672 12 Si 3.605226 4.735362 5.203495 4.712914 3.578732 13 C 5.244880 6.483939 7.008032 6.448418 5.203348 14 C 3.506256 4.484576 5.252255 5.218645 4.429573 15 C 4.399407 5.163430 5.181284 4.418415 3.472896 16 C 3.734716 2.471112 1.494498 2.457241 3.724133 17 H 1.068759 2.100295 3.317074 3.788449 3.368354 18 H 2.129480 1.068749 2.060926 3.275992 3.790184 19 H 3.788583 3.274335 2.061793 1.069489 2.129371 20 H 3.368084 3.789358 3.317199 2.096132 1.067612 21 H 2.577478 3.932191 4.714553 4.490139 3.388717 22 H 5.324132 6.099576 6.135432 5.391516 4.474693 23 H 4.129970 4.673828 4.500381 3.699984 2.950918 24 H 3.938989 4.727863 5.027215 4.613104 3.798817 25 H 6.176683 7.363332 7.751116 7.056646 5.800934 26 H 5.104622 6.371109 7.024140 6.600112 5.397511 27 H 5.737567 7.041918 7.557150 6.921881 5.589102 28 H 6.232112 7.145369 7.011092 5.896854 4.708895 29 H 5.718934 6.718226 6.683962 5.616653 4.336714 30 H 5.225259 5.961148 5.642104 4.428437 3.316609 31 H 5.966975 7.139495 7.652534 7.121259 5.947973 32 H 5.770568 6.995113 7.379823 6.651616 5.341570 33 H 5.366143 6.680326 7.367933 6.936091 5.692484 34 H 4.547745 5.430819 6.129986 6.069479 5.314159 35 H 3.589086 4.660648 5.635295 5.745177 4.947453 36 H 3.003648 3.726174 4.471940 4.607346 4.070577 37 H 4.007069 4.517550 4.386344 3.675000 2.999864 38 H 4.923346 5.678446 5.532473 4.551217 3.527482 39 H 5.281223 6.014602 6.064520 5.374969 4.522255 40 H 4.274469 3.084098 2.111360 2.825392 4.085546 41 H 4.387026 3.222649 2.109356 2.675068 3.990697 42 H 3.907984 2.548292 2.106145 3.323696 4.464270 6 7 8 9 10 6 C 0.000000 7 C 1.491037 0.000000 8 Si 2.908570 1.936980 0.000000 9 C 3.322251 3.097891 1.885913 0.000000 10 C 4.368713 3.075498 1.879262 3.056700 0.000000 11 C 3.948683 3.181186 1.884434 3.080164 3.088280 12 Si 2.813698 1.950125 3.336046 4.900034 4.072162 13 C 4.418530 3.132750 3.731595 5.566962 3.649062 14 C 3.451620 3.087445 4.870944 6.173650 5.429090 15 C 3.443711 3.149007 4.159373 5.582744 5.317810 16 C 4.276276 5.766798 6.855056 6.371882 8.474301 17 H 2.150838 2.742904 4.385976 4.654513 5.230649 18 H 3.385445 4.651864 6.123987 5.901648 7.338145 19 H 3.386921 4.664443 5.291285 4.974193 7.125139 20 H 2.154914 2.767186 3.064344 3.350097 4.918837 21 H 2.093329 1.093984 2.438176 3.414284 2.960277 22 H 4.395362 4.041180 2.474296 1.088262 3.200182 23 H 3.202998 3.409837 2.522528 1.086701 4.025335 24 H 3.355960 3.240279 2.497942 1.088297 3.301312 25 H 5.211319 4.024783 2.466182 3.211700 1.088519 26 H 4.443310 3.236592 2.494063 3.285243 1.088240 27 H 4.802737 3.361832 2.515213 4.026013 1.084976 28 H 4.880650 4.105761 2.466077 3.273231 3.258485 29 H 4.360567 3.416228 2.510411 4.041279 3.330233 30 H 3.829487 3.458791 2.522939 3.308305 4.053305 31 H 5.224587 4.070293 4.782961 6.623061 4.696369 32 H 4.744694 3.407356 3.433272 5.318601 3.292912 33 H 4.704696 3.330032 3.884930 5.625913 3.349933 34 H 4.461304 4.041054 5.708054 7.138165 6.156449 35 H 3.753658 3.267538 5.004718 6.221756 5.272327 36 H 3.219518 3.348473 5.249236 6.311140 6.071946 37 H 3.208161 3.402530 4.595504 5.733743 5.971372 38 H 3.751422 3.373174 3.859632 5.268102 5.103398 39 H 4.451401 4.085948 5.095619 6.618343 6.054316 40 H 4.724985 6.195823 7.035681 6.269251 8.665630 41 H 4.745508 6.204765 7.293821 6.952967 8.994658 42 H 4.745793 6.207419 7.467380 7.028905 8.967666 11 12 13 14 15 11 C 0.000000 12 Si 3.810762 0.000000 13 C 4.010815 1.877723 0.000000 14 C 5.640696 1.883280 3.069175 0.000000 15 C 3.833708 1.881315 3.090414 3.067334 0.000000 16 C 7.497113 6.625401 8.458015 6.530819 6.437035 17 H 5.823668 3.695805 5.138006 3.253618 4.854379 18 H 7.288491 5.527810 7.242058 4.968616 6.048716 19 H 5.409034 5.497740 7.190192 6.109949 4.897965 20 H 3.025107 3.648790 5.062280 4.869099 3.235974 21 H 4.005487 2.421856 3.288796 3.057069 3.996256 22 H 3.319143 5.742236 6.162686 7.119434 6.385310 23 H 3.279457 5.154624 6.083321 6.398327 5.525204 24 H 4.032452 5.164321 5.886997 6.161839 6.092549 25 H 3.306771 5.067283 4.549801 6.501239 6.147141 26 H 4.040430 4.381351 4.066641 5.415524 5.864208 27 H 3.307876 3.810078 2.918728 5.178611 5.083088 28 H 1.088553 4.832087 4.795522 6.663374 4.882624 29 H 1.086742 3.464773 3.341249 5.347941 3.381447 30 H 1.087867 4.073146 4.643289 5.832363 3.668805 31 H 4.861789 2.458348 1.088549 3.234987 3.290381 32 H 3.337155 2.511016 1.085948 4.034529 3.315220 33 H 4.545071 2.499608 1.087154 3.297207 4.044975 34 H 6.267835 2.472813 3.231168 1.088404 3.297022 35 H 6.063148 2.504513 3.315774 1.088254 4.027072 36 H 6.023666 2.510214 4.029874 1.087152 3.256067 37 H 4.377808 2.504612 4.043485 3.249388 1.087190 38 H 3.080195 2.511554 3.357272 4.031834 1.086642 39 H 4.658100 2.465025 3.247757 3.286725 1.088422 40 H 7.687461 7.281411 9.057953 7.345935 7.130368 41 H 7.694645 6.830207 8.685221 6.771650 6.348739 42 H 8.266735 6.994259 8.831323 6.614404 6.964646 16 17 18 19 20 16 C 0.000000 17 H 4.571205 0.000000 18 H 2.615130 2.443753 0.000000 19 H 2.586410 4.856070 4.118404 0.000000 20 H 4.553326 4.277237 4.856409 2.442015 0.000000 21 H 6.182047 2.362133 4.630138 5.458263 3.777834 22 H 7.317427 5.697989 6.945494 5.820088 4.193971 23 H 5.634618 4.760622 5.580612 4.090149 2.779175 24 H 6.240422 4.187142 5.455618 5.281301 3.952862 25 H 9.161567 6.174697 8.177197 7.687887 5.487035 26 H 8.455561 4.859789 7.049436 7.416849 5.401388 27 H 9.039401 5.617052 7.836191 7.649055 5.345295 28 H 8.302278 6.706475 8.166013 6.157604 3.889544 29 H 8.047774 6.137017 7.732046 5.982552 3.572083 30 H 6.877043 5.894377 7.022453 4.600908 2.351090 31 H 9.053510 5.839235 7.851560 7.826631 5.804169 32 H 8.836898 5.787206 7.839715 7.296120 4.995658 33 H 8.836385 5.062849 7.351985 7.764268 5.667071 34 H 7.334489 4.302156 5.864933 6.887680 5.660157 35 H 6.920085 3.022048 5.011240 6.717657 5.469419 36 H 5.641392 2.882125 4.136873 5.489662 4.670912 37 H 5.530997 4.610087 5.383492 4.097677 2.928602 38 H 6.779445 5.473991 6.647420 4.880533 2.967228 39 H 7.246038 5.638256 6.823944 5.806506 4.292534 40 H 1.079610 5.114069 3.229871 2.773592 4.827792 41 H 1.078953 5.275215 3.451242 2.482818 4.673774 42 H 1.077832 4.550076 2.240627 3.612002 5.387754 21 22 23 24 25 21 H 0.000000 22 H 4.312851 0.000000 23 H 3.927954 1.749880 0.000000 24 H 3.237844 1.751081 1.758057 0.000000 25 H 3.981037 2.975107 4.205857 3.552954 0.000000 26 H 2.756444 3.508792 4.312563 3.160898 1.750266 27 H 3.259215 4.205061 4.916198 4.319022 1.749554 28 H 4.814500 3.143546 3.542735 4.284606 3.106690 29 H 4.217529 4.313568 4.297654 4.907334 3.652581 30 H 4.433836 3.645399 3.139151 4.300703 4.296836 31 H 4.232625 7.224446 7.087247 6.954215 5.554885 32 H 3.728301 5.762801 5.852828 5.799926 4.015407 33 H 3.129564 6.182802 6.289072 5.783917 4.281414 34 H 4.053376 8.048389 7.365232 7.186097 7.213031 35 H 2.857102 7.143376 6.578635 6.046429 6.360701 36 H 3.415479 7.329188 6.375455 6.256424 7.129117 37 H 4.273692 6.618098 5.498325 6.187063 6.806961 38 H 4.342821 5.945558 5.173461 5.946803 5.786146 39 H 4.816396 7.388120 6.598487 7.123520 6.885891 40 H 6.603153 7.124242 5.454814 6.115015 9.252950 41 H 6.746175 7.884213 6.156529 6.960419 9.685042 42 H 6.470807 8.006778 6.391734 6.764661 9.713347 26 27 28 29 30 26 H 0.000000 27 H 1.756581 0.000000 28 H 4.266839 3.543987 0.000000 29 H 4.325328 3.186128 1.748745 0.000000 30 H 4.920435 4.334528 1.746586 1.755047 0.000000 31 H 5.100793 3.884046 5.640950 4.056481 5.411830 32 H 3.963674 2.491830 3.986892 2.538326 4.078005 33 H 3.529593 2.569427 5.229177 4.016130 5.298868 34 H 6.203600 5.746589 7.284033 5.811627 6.464068 35 H 5.053879 5.045910 7.020055 5.836838 6.384933 36 H 6.033795 5.968828 7.081126 5.855101 6.040592 37 H 6.437856 5.884740 5.439412 4.137115 3.992082 38 H 5.814384 4.903133 4.065453 2.589405 2.824732 39 H 6.607307 5.656639 5.651766 4.017415 4.546301 40 H 8.638845 9.332734 8.387216 8.355752 7.046395 41 H 9.079498 9.489736 8.521894 8.173103 6.971432 42 H 8.839916 9.509181 9.107030 8.774230 7.725943 31 32 33 34 35 31 H 0.000000 32 H 1.749517 0.000000 33 H 1.750584 1.757894 0.000000 34 H 3.019933 4.235340 3.536756 0.000000 35 H 3.578084 4.330186 3.176887 1.749867 0.000000 36 H 4.224955 4.912867 4.319018 1.749144 1.761365 37 H 4.264895 4.339929 4.911004 3.565368 4.254168 38 H 3.664147 3.221131 4.354565 4.307607 4.907849 39 H 3.076198 3.534080 4.256281 3.146647 4.295514 40 H 9.733793 9.353399 9.404260 8.208656 7.681429 41 H 9.195586 9.038300 9.177170 7.468192 7.302786 42 H 9.387341 9.318309 9.132241 7.391627 6.905149 36 37 38 39 40 36 H 0.000000 37 H 3.063998 0.000000 38 H 4.263558 1.760198 0.000000 39 H 3.561841 1.748262 1.748841 0.000000 40 H 6.522044 6.277135 7.351968 8.008721 0.000000 41 H 5.851789 5.355495 6.667000 7.073724 1.774029 42 H 5.658805 6.062513 7.436356 7.711791 1.765854 41 42 41 H 0.000000 42 H 1.759896 0.000000 Interatomic angles: C1-C2-N3=121.4107 C2-N3-C4=119.5536 N3-C4-C5=121.5006 C2-C1-C6=120.7414 C1-C6-C7=121.4209 C6-C7-Si8=115.4777 C7-Si8-C9=108.2534 C7-Si8-C10=107.3843 C9-Si8-C10=108.5511 C7-Si8-C11=112.698 C9-Si8-C11=109.5602 C10-Si8-C11=110.2786 C6-C7-Si12=108.9729 Si8-C7-Si12=118.2373 C7-Si12-C13=109.8375 C7-Si12-C14=107.286 C13-Si12-C14=109.383 C7-Si12-C15=110.5352 C13-Si12-C15=110.5969 C14-Si12-C15=109.1321 C2-N3-C16=120.8943 C4-N3-C16=119.5415 C2-C1-H17=118.9691 C6-C1-H17=120.2889 C1-C2-H18=121.7841 N3-C2-H18=116.8049 N3-C4-H19=116.5628 C5-C4-H19=121.9365 C4-C5-H20=118.8777 C6-C7-H21=107.151 Si8-C7-H21=103.5926 Si12-C7-H21=101.7047 Si8-C9-H22=109.6626 Si8-C9-H23=113.3652 H22-C9-H23=107.1349 Si8-C9-H24=111.4133 H22-C9-H24=107.1275 H23-C9-H24=107.8609 Si8-C10-H25=109.4982 Si8-C10-H26=111.5814 H25-C10-H26=107.041 Si8-C10-H27=113.3689 H25-C10-H27=107.2106 H26-C10-H27=107.8575 Si8-C11-H28=109.145 Si8-C11-H29=112.5405 H28-C11-H29=107.0105 Si8-C11-H30=113.4359 H28-C11-H30=106.7398 H29-C11-H30=107.62 Si12-C13-H31=109.0263 Si12-C13-H32=113.1006 H31-C13-H32=107.1359 Si12-C13-H33=112.1646 H31-C13-H33=107.1444 H32-C13-H33=107.9837 Si12-C14-H34=109.7223 Si12-C14-H35=112.0911 H34-C14-H35=107.013 Si12-C14-H36=112.5835 H34-C14-H36=107.0273 H35-C14-H36=108.1277 Si12-C15-H37=112.2926 Si12-C15-H38=112.8511 H37-C15-H38=108.1374 Si12-C15-H39=109.2818 H37-C15-H39=106.9452 H38-C15-H39=107.0355 N3-C16-H40=109.1535 N3-C16-H41=109.0332 H40-C16-H41=110.5421 N3-C16-H42=108.8447 H40-C16-H42=109.8687 H41-C16-H42=109.3689 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.736996 0.344731 -1.337317 2 6 0 3.080383 0.289543 -1.113416 3 7 0 3.579192 -0.172873 0.046828 4 6 0 2.736985 -0.588302 1.014160 5 6 0 1.387543 -0.556016 0.843910 6 6 0 0.828253 -0.092779 -0.360957 7 6 0 -0.644723 0.008535 -0.568960 8 14 0 -1.662185 -1.573695 -0.107211 9 6 0 -0.603739 -3.087968 -0.485810 10 6 0 -3.177660 -1.610668 -1.217882 11 6 0 -2.179446 -1.602501 1.704612 12 14 0 -1.262899 1.731689 0.103044 13 6 0 -3.126637 1.858473 -0.087347 14 6 0 -0.436171 3.066939 -0.936367 15 6 0 -0.764822 1.955114 1.903418 16 6 0 5.054775 -0.257183 0.268344 17 1 0 1.383122 0.723380 -2.272006 18 1 0 3.787102 0.612993 -1.847006 19 1 0 3.184773 -0.941526 1.918884 20 1 0 0.759234 -0.887397 1.640910 21 1 0 -0.811931 0.116885 -1.644647 22 1 0 -1.205197 -3.989401 -0.385904 23 1 0 0.248008 -3.195920 0.180367 24 1 0 -0.228027 -3.064895 -1.506935 25 1 0 -3.715253 -2.545226 -1.067986 26 1 0 -2.903926 -1.565455 -2.270162 27 1 0 -3.875542 -0.803672 -1.020671 28 1 0 -2.773550 -2.495155 1.892118 29 1 0 -2.794394 -0.748543 1.975909 30 1 0 -1.338650 -1.635156 2.394142 31 1 0 -3.448398 2.850882 0.223352 32 1 0 -3.667063 1.141167 0.523139 33 1 0 -3.443400 1.727244 -1.119018 34 1 0 -0.814433 4.045291 -0.645907 35 1 0 -0.644770 2.947157 -1.997703 36 1 0 0.642663 3.090669 -0.804252 37 1 0 0.314360 1.980587 2.032652 38 1 0 -1.164881 1.179845 2.551260 39 1 0 -1.150464 2.905490 2.267737 40 1 0 5.359597 -1.292286 0.233677 41 1 0 5.291804 0.175359 1.227961 42 1 0 5.555623 0.298369 -0.507695 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5608147 0.3068923 0.2441890 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1428.3293972279 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.68011603 A.U. after 11 cycles Convg = 0.4262D-08 -V/T = 2.0050 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000171339 0.003535736 -0.000029714 2 6 -0.000030729 -0.000088440 -0.000113352 3 7 0.000124669 0.000285579 0.000077414 4 6 -0.000039735 -0.000071153 -0.000087806 5 6 0.000144170 0.000105941 -0.000079164 6 6 0.000802662 -0.005336967 -0.000088362 7 6 -0.003086984 0.001515046 0.000208163 8 14 -0.000009437 0.000116319 0.000060821 9 6 -0.000017022 -0.000040720 0.000020475 10 6 -0.000032336 -0.000006553 0.000025243 11 6 -0.000022274 -0.000057142 -0.000082057 12 14 0.002346734 0.000223407 0.000003553 13 6 -0.000041738 0.000017144 -0.000001252 14 6 0.000060903 -0.000055569 0.000074633 15 6 0.000130732 0.000139166 -0.000069923 16 6 -0.000106349 -0.000148906 -0.000014301 17 1 -0.000023735 0.000072685 0.000012146 18 1 -0.000011261 0.000029428 0.000013696 19 1 -0.000005420 0.000011767 -0.000020251 20 1 0.000002799 -0.000042687 0.000024361 21 1 0.000048409 -0.000077385 0.000037489 22 1 0.000091348 -0.000038018 0.000036779 23 1 -0.000017196 -0.000007896 0.000024474 24 1 -0.000012964 0.000031362 -0.000043459 25 1 0.000007922 -0.000018665 -0.000014970 26 1 0.000007709 0.000013782 -0.000000544 27 1 -0.000032689 -0.000052948 -0.000010039 28 1 0.000014647 0.000017065 0.000015051 29 1 0.000024591 0.000027960 0.000002628 30 1 -0.000052785 0.000023543 0.000038496 31 1 -0.000023865 -0.000001356 -0.000014827 32 1 -0.000021338 -0.000018723 -0.000020702 33 1 -0.000004536 0.000034285 -0.000002500 34 1 -0.000012040 -0.000004798 0.000017191 35 1 0.000016882 -0.000000700 -0.000037373 36 1 0.000002820 0.000010601 0.000009909 37 1 -0.000013000 -0.000000897 0.000007285 38 1 -0.000077157 -0.000037324 0.000016071 39 1 -0.000000922 -0.000124389 -0.000008378 40 1 0.000005572 -0.000048858 0.000009030 41 1 0.000059623 0.000020464 0.000021048 42 1 -0.000025340 0.000048815 -0.000016978 ------------------------------------------------------------------- Cartesian Forces: Max 0.005336967 RMS 0.000687051 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000186( 1) 3 N 2 0.000091( 2) 1 -0.000024( 42) 4 C 3 0.000168( 3) 2 0.000153( 43) 1 0.000078( 82) 0 5 C 4 0.000061( 4) 3 0.000418( 44) 2 0.000143( 83) 0 6 C 1 -0.000068( 5) 2 -0.000384( 45) 3 0.000157( 84) 0 7 C 6 -0.000358( 6) 1 0.000260( 46) 2 0.000033( 85) 0 8 Si 7 -0.000058( 7) 6 -0.000197( 47) 1 0.000189( 86) 0 9 C 8 -0.000024( 8) 7 -0.000033( 48) 6 0.000167( 87) 0 10 C 8 0.000006( 9) 7 -0.000314( 49) 6 -0.000054( 88) 0 11 C 8 -0.000034( 10) 7 0.000010( 50) 6 -0.000047( 89) 0 12 Si 7 -0.000088( 11) 6 0.000390( 51) 1 -0.008363( 90) 0 13 C 12 0.000033( 12) 7 -0.000146( 52) 6 -0.000338( 91) 0 14 C 12 -0.000016( 13) 7 0.000074( 53) 6 -0.000271( 92) 0 15 C 12 0.000019( 14) 7 0.000090( 54) 6 -0.000182( 93) 0 16 C 3 -0.000003( 15) 2 -0.000218( 55) 1 0.000279( 94) 0 17 H 1 0.000015( 16) 2 -0.000044( 56) 3 0.000129( 95) 0 18 H 2 0.000017( 17) 1 0.000012( 57) 6 -0.000051( 96) 0 19 H 4 -0.000016( 18) 3 0.000028( 58) 2 -0.000021( 97) 0 20 H 5 -0.000008( 19) 4 -0.000047( 59) 3 0.000075( 98) 0 21 H 7 -0.000077( 20) 6 -0.000025( 60) 1 -0.000119( 99) 0 22 H 9 -0.000001( 21) 8 -0.000019( 61) 7 -0.000204( 100) 0 23 H 9 0.000014( 22) 8 0.000002( 62) 7 -0.000052( 101) 0 24 H 9 0.000015( 23) 8 -0.000008( 63) 7 -0.000101( 102) 0 25 H 10 -0.000003( 24) 8 0.000015( 64) 7 0.000046( 103) 0 26 H 10 -0.000003( 25) 8 0.000003( 65) 7 0.000030( 104) 0 27 H 10 0.000048( 26) 8 -0.000020( 66) 7 0.000076( 105) 0 28 H 11 0.000013( 27) 8 0.000004( 67) 7 0.000046( 106) 0 29 H 11 -0.000024( 28) 8 0.000048( 68) 7 0.000030( 107) 0 30 H 11 0.000005( 29) 8 -0.000142( 69) 7 -0.000007( 108) 0 31 H 13 0.000006( 30) 12 0.000025( 70) 7 0.000048( 109) 0 32 H 13 -0.000018( 31) 12 0.000061( 71) 7 0.000012( 110) 0 33 H 13 0.000021( 32) 12 -0.000016( 72) 7 0.000051( 111) 0 34 H 14 -0.000001( 33) 12 0.000039( 73) 7 0.000019( 112) 0 35 H 14 -0.000001( 34) 12 -0.000056( 74) 7 0.000058( 113) 0 36 H 14 0.000009( 35) 12 -0.000017( 75) 7 0.000016( 114) 0 37 H 15 0.000008( 36) 12 -0.000022( 76) 7 0.000012( 115) 0 38 H 15 -0.000087( 37) 12 -0.000006( 77) 7 -0.000007( 116) 0 39 H 15 0.000120( 38) 12 0.000031( 78) 7 -0.000058( 117) 0 40 H 16 -0.000040( 39) 3 0.000045( 79) 2 -0.000039( 118) 0 41 H 16 0.000030( 40) 3 0.000024( 80) 2 0.000112( 119) 0 42 H 16 0.000009( 41) 3 -0.000040( 81) 2 -0.000103( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.008362697 RMS 0.000772370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 5 out of a maximum of 130 on scan point 14 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 3 4 5 Trust test= 1.02D+00 RLast= 9.78D-02 DXMaxT set to 2.83D-01 Eigenvalues --- 0.00073 0.00318 0.00523 0.00705 0.00752 Eigenvalues --- 0.00906 0.01513 0.02272 0.03597 0.04117 Eigenvalues --- 0.05489 0.06879 0.07681 0.07749 0.07854 Eigenvalues --- 0.08003 0.08146 0.08225 0.08282 0.08481 Eigenvalues --- 0.09030 0.09096 0.09185 0.09354 0.10006 Eigenvalues --- 0.10612 0.10693 0.13109 0.13117 0.16070 Eigenvalues --- 0.17065 0.17773 0.17859 0.18325 0.18716 Eigenvalues --- 0.18807 0.19416 0.19642 0.19932 0.20140 Eigenvalues --- 0.20561 0.21132 0.21585 0.21797 0.22393 Eigenvalues --- 0.23098 0.24341 0.26385 0.28147 0.28570 Eigenvalues --- 0.29914 0.30133 0.30258 0.30684 0.31200 Eigenvalues --- 0.31461 0.31716 0.31974 0.32336 0.32570 Eigenvalues --- 0.33022 0.33131 0.33295 0.33686 0.33827 Eigenvalues --- 0.33990 0.34061 0.34210 0.34813 0.35099 Eigenvalues --- 0.35138 0.36013 0.36199 0.36408 0.37619 Eigenvalues --- 0.38105 0.38337 0.38368 0.38406 0.38418 Eigenvalues --- 0.38456 0.38504 0.38528 0.38585 0.38615 Eigenvalues --- 0.38677 0.38761 0.38991 0.39200 0.39289 Eigenvalues --- 0.39471 0.39562 0.39893 0.40298 0.40639 Eigenvalues --- 0.40817 0.41167 0.41247 0.41313 0.41612 Eigenvalues --- 0.42708 0.43800 0.44925 0.46741 0.47271 Eigenvalues --- 0.49216 0.50084 0.51844 0.54474 0.56261 Eigenvalues --- 0.58946 0.61760 0.67896 0.76322 0.83691 Eigenvalues --- 0.98522 2.14030 3.47332 24.156211000.00000 RFO step: Lambda=-4.66119101D-05. Quartic linear search produced a step of 0.03793. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57576 -0.00019 0.00000 0.00007 0.00007 2.57583 r2 2.54153 0.00009 0.00000 -0.00026 -0.00026 2.54127 r3 2.54772 0.00017 -0.00003 0.00082 0.00079 2.54851 r4 2.57101 0.00006 0.00003 -0.00071 -0.00068 2.57033 r5 2.65270 -0.00007 0.00001 -0.00031 -0.00030 2.65240 r6 2.81765 -0.00036 0.00016 -0.00253 -0.00238 2.81528 r7 3.66036 -0.00006 0.00004 0.00119 0.00123 3.66159 r8 3.56386 -0.00002 0.00003 -0.00083 -0.00079 3.56306 r9 3.55129 0.00001 0.00001 -0.00077 -0.00077 3.55052 r10 3.56106 -0.00003 0.00001 -0.00036 -0.00034 3.56072 r11 3.68520 -0.00009 0.00000 -0.00133 -0.00133 3.68387 r12 3.54838 0.00003 0.00003 0.00030 0.00034 3.54872 r13 3.55888 -0.00002 0.00002 0.00017 0.00018 3.55907 r14 3.55517 0.00002 0.00001 0.00027 0.00029 3.55546 r15 2.82419 0.00000 0.00000 -0.00016 -0.00016 2.82403 r16 2.01966 0.00001 -0.00001 0.00002 0.00001 2.01967 r17 2.01964 0.00002 0.00000 -0.00013 -0.00013 2.01951 r18 2.02104 -0.00002 0.00000 0.00016 0.00016 2.02120 r19 2.01749 -0.00001 -0.00002 0.00016 0.00014 2.01764 r20 2.06733 -0.00008 -0.00003 -0.00052 -0.00055 2.06678 r21 2.05652 0.00000 0.00001 0.00016 0.00017 2.05669 r22 2.05357 0.00001 -0.00002 0.00012 0.00010 2.05367 r23 2.05658 0.00001 -0.00001 -0.00022 -0.00023 2.05635 r24 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 r25 2.05648 0.00000 0.00000 0.00001 0.00001 2.05649 r26 2.05031 0.00005 -0.00001 0.00027 0.00026 2.05057 r27 2.05707 0.00001 -0.00001 -0.00002 -0.00002 2.05704 r28 2.05364 -0.00002 -0.00002 -0.00024 -0.00025 2.05339 r29 2.05577 0.00000 0.00002 0.00009 0.00011 2.05588 r30 2.05706 0.00001 0.00000 0.00000 0.00000 2.05706 r31 2.05214 -0.00002 -0.00002 0.00000 -0.00002 2.05213 r32 2.05442 0.00002 0.00000 0.00021 0.00022 2.05464 r33 2.05678 0.00000 0.00001 0.00002 0.00003 2.05681 r34 2.05650 0.00000 0.00000 0.00007 0.00007 2.05658 r35 2.05442 0.00001 -0.00001 -0.00013 -0.00014 2.05428 r36 2.05449 0.00001 0.00001 0.00032 0.00033 2.05482 r37 2.05346 -0.00009 0.00001 -0.00051 -0.00050 2.05295 r38 2.05682 0.00012 -0.00001 0.00033 0.00031 2.05713 r39 2.04017 -0.00004 -0.00001 -0.00016 -0.00016 2.04000 r40 2.03893 0.00003 0.00001 0.00041 0.00042 2.03935 r41 2.03681 0.00001 0.00000 -0.00024 -0.00024 2.03656 a1 2.11902 -0.00002 -0.00002 0.00034 0.00032 2.11934 a2 2.08660 0.00015 0.00000 -0.00008 -0.00007 2.08653 a3 2.12059 0.00042 -0.00001 0.00009 0.00008 2.12067 a4 2.10734 -0.00038 0.00002 -0.00042 -0.00040 2.10694 a5 2.11919 0.00026 -0.00012 0.00240 0.00228 2.12147 a6 2.01547 -0.00020 0.00017 -0.00131 -0.00114 2.01433 a7 1.88938 -0.00003 0.00043 0.00404 0.00447 1.89384 a8 1.87421 -0.00031 -0.00001 -0.00174 -0.00175 1.87246 a9 1.96695 0.00001 -0.00027 -0.00174 -0.00201 1.96494 a10 1.90194 0.00039 -0.00006 0.00050 0.00044 1.90237 a11 1.91703 -0.00015 0.00009 -0.00382 -0.00372 1.91330 a12 1.87249 0.00007 0.00017 0.00172 0.00189 1.87438 a13 1.92920 0.00009 -0.00013 0.00148 0.00136 1.93056 a14 2.11000 -0.00022 0.00003 0.00252 0.00255 2.11255 a15 2.07640 -0.00004 -0.00001 -0.00018 -0.00020 2.07621 a16 2.12553 0.00001 0.00001 -0.00046 -0.00045 2.12509 a17 2.03441 0.00003 0.00000 -0.00049 -0.00048 2.03392 a18 2.07481 -0.00005 -0.00003 0.00046 0.00043 2.07524 a19 1.87014 -0.00002 0.00003 0.00053 0.00057 1.87071 a20 1.91397 -0.00002 -0.00017 -0.00205 -0.00222 1.91175 a21 1.97860 0.00000 0.00018 -0.00054 -0.00036 1.97823 a22 1.94453 -0.00001 0.00004 0.00200 0.00204 1.94657 a23 1.91110 0.00002 -0.00002 0.00147 0.00146 1.91256 a24 1.94746 0.00000 -0.00006 -0.00172 -0.00178 1.94568 a25 1.97866 -0.00002 0.00008 -0.00023 -0.00014 1.97852 a26 1.90494 0.00000 0.00005 0.00065 0.00070 1.90564 a27 1.96420 0.00005 -0.00001 0.00163 0.00162 1.96582 a28 1.97983 -0.00014 -0.00004 -0.00300 -0.00304 1.97679 a29 1.90287 0.00003 -0.00005 0.00097 0.00092 1.90379 a30 1.97398 0.00006 0.00008 0.00075 0.00084 1.97482 a31 1.95764 -0.00002 -0.00002 -0.00133 -0.00135 1.95629 a32 1.91501 0.00004 -0.00007 0.00002 -0.00005 1.91497 a33 1.95636 -0.00006 -0.00004 -0.00107 -0.00112 1.95524 a34 1.96495 -0.00002 0.00013 0.00108 0.00121 1.96616 a35 1.95988 -0.00002 0.00015 -0.00321 -0.00305 1.95682 a36 1.96962 -0.00001 0.00000 0.00060 0.00060 1.97022 a37 1.90733 0.00003 -0.00013 0.00252 0.00240 1.90972 a38 1.90509 0.00005 -0.00003 -0.00019 -0.00022 1.90486 a39 1.90299 0.00002 0.00002 0.00073 0.00075 1.90373 a40 1.89970 -0.00004 0.00000 -0.00025 -0.00026 1.89944 d1 -0.00351 0.00008 -0.00007 0.00022 0.00015 -0.00336 d2 0.00418 0.00014 0.00005 0.00071 0.00076 0.00494 d3 -0.00928 0.00016 -0.00007 0.00100 0.00093 -0.00836 d4 3.10061 0.00003 0.00002 0.00234 0.00237 3.10297 d6 5.70023 0.00017 -0.00008 0.02279 0.02271 5.72294 d7 3.65784 -0.00005 -0.00008 0.01873 0.01865 3.67649 d8 1.53478 -0.00005 -0.00006 0.01886 0.01880 1.55359 d10 3.17903 -0.00034 -0.00008 -0.01731 -0.01739 3.16163 d11 1.10555 -0.00027 0.00000 -0.01463 -0.01463 1.09092 d12 5.31374 -0.00018 -0.00020 -0.01611 -0.01631 5.29742 d13 3.11728 0.00028 0.00022 0.00897 0.00919 3.12647 d14 3.13683 0.00013 -0.00006 -0.00002 -0.00008 3.13675 d15 3.13554 -0.00005 0.00000 -0.00007 -0.00007 3.13547 d16 3.14736 -0.00002 0.00002 0.00065 0.00067 3.14803 d17 3.15062 0.00008 0.00000 -0.00026 -0.00026 3.15036 d18 6.62013 -0.00012 -0.00044 -0.00202 -0.00247 6.61766 d19 3.29775 -0.00020 -0.00014 -0.03804 -0.03818 3.25957 d20 1.20891 -0.00005 -0.00012 -0.03529 -0.03541 1.17350 d21 5.36470 -0.00010 -0.00029 -0.03721 -0.03750 5.32720 d22 3.02846 0.00005 0.00053 0.05473 0.05526 3.08372 d23 0.96341 0.00003 0.00059 0.05435 0.05494 1.01835 d24 5.11702 0.00008 0.00058 0.05573 0.05631 5.17332 d25 3.10841 0.00005 0.00038 0.01556 0.01594 3.12434 d26 1.03767 0.00003 0.00035 0.01340 0.01375 1.05142 d27 5.18304 -0.00001 0.00047 0.01444 0.01490 5.19794 d28 3.21311 0.00005 0.00002 -0.00057 -0.00055 3.21256 d29 1.13489 0.00001 0.00001 -0.00187 -0.00186 1.13303 d30 5.28135 0.00005 -0.00004 -0.00114 -0.00118 5.28017 d31 3.06406 0.00002 -0.00040 -0.00240 -0.00280 3.06126 d32 0.99153 0.00006 -0.00030 -0.00119 -0.00149 0.99004 d33 5.14238 0.00002 -0.00035 -0.00115 -0.00150 5.14088 d34 1.10900 0.00001 -0.00012 0.02734 0.02722 1.13622 d35 -1.02970 -0.00001 -0.00022 0.02903 0.02881 -1.00089 d36 3.17720 -0.00006 -0.00012 0.02708 0.02696 3.20416 d37 -1.86905 -0.00004 -0.00188 -0.09079 -0.09266 -1.96172 d38 2.30494 0.00011 -0.00188 -0.09181 -0.09370 2.21124 d39 0.22384 -0.00010 -0.00195 -0.09387 -0.09582 0.12802 d5 8.62383 0.00019 0.00011 0.00152 0.00163 8.62545 d9 4.71239 -0.00836 0.00000 0.00000 0.00000 4.71239 Item Value Threshold Converged? Maximum Force 0.000418 0.002500 YES RMS Force 0.000118 0.001667 YES Maximum Displacement 0.095820 0.010000 NO RMS Displacement 0.019389 0.006667 NO Predicted change in Energy=-2.379736D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.363072( 1) 3 3 N 2 1.344781( 2) 1 121.429( 42) 4 4 C 3 1.348611( 3) 2 119.549( 43) 1 -0.193( 82) 0 5 5 C 4 1.360161( 4) 3 121.505( 44) 2 0.283( 83) 0 6 6 C 1 1.403590( 5) 2 120.719( 45) 3 -0.479( 84) 0 7 7 C 6 1.489780( 6) 1 121.551( 46) 2 177.787( 85) 0 8 8 Si 7 1.937630( 7) 6 115.412( 47) 1 494.202( 86) 0 9 9 C 8 1.885492( 8) 7 108.509( 48) 6 327.900( 87) 0 10 10 C 8 1.878855( 9) 7 107.284( 49) 6 210.648( 88) 0 11 11 C 8 1.884252( 10) 7 112.583( 50) 6 89.014( 89) 0 12 12 Si 7 1.949421( 11) 6 108.998( 51) 1 270.000( 90) 0 13 13 C 12 1.877901( 12) 7 109.624( 52) 6 181.148( 91) 0 14 14 C 12 1.883377( 13) 7 107.394( 53) 6 62.505( 92) 0 15 15 C 12 1.881467( 14) 7 110.613( 54) 6 303.520( 93) 0 16 16 C 3 1.494415( 15) 2 121.040( 55) 1 179.133( 94) 0 17 17 H 1 1.068764( 16) 2 118.958( 56) 3 179.723( 95) 0 18 18 H 2 1.068681( 17) 1 121.758( 57) 6 179.649( 96) 0 19 19 H 4 1.069575( 18) 3 116.535( 58) 2 180.369( 97) 0 20 20 H 5 1.067687( 19) 4 118.902( 59) 3 180.503( 98) 0 21 21 H 7 1.093693( 20) 6 107.184( 60) 1 379.164( 99) 0 22 22 H 9 1.088352( 21) 8 109.535( 61) 7 186.760(100) 0 23 23 H 9 1.086754( 22) 8 113.344( 62) 7 67.237(101) 0 24 24 H 9 1.088174( 23) 8 111.530( 63) 7 305.226(102) 0 25 25 H 10 1.088520( 24) 8 109.582( 64) 7 176.684(103) 0 26 26 H 10 1.088248( 25) 8 111.479( 65) 7 58.347(104) 0 27 27 H 10 1.085113( 26) 8 113.361( 66) 7 296.410(105) 0 28 28 H 11 1.088540( 27) 8 109.185( 67) 7 179.012(106) 0 29 29 H 11 1.086608( 28) 8 112.633( 68) 7 60.242(107) 0 30 30 H 11 1.087925( 29) 8 113.262( 69) 7 297.820(108) 0 31 31 H 13 1.088551( 30) 12 109.079( 70) 7 184.066(109) 0 32 32 H 13 1.085938( 31) 12 113.149( 71) 7 64.918(110) 0 33 33 H 13 1.087269( 32) 12 112.087( 72) 7 302.531(111) 0 34 34 H 14 1.088418( 33) 12 109.720( 73) 7 175.397(112) 0 35 35 H 14 1.088293( 34) 12 112.027( 74) 7 56.725(113) 0 36 36 H 14 1.087080( 35) 12 112.653( 75) 7 294.551(114) 0 37 37 H 15 1.087363( 36) 12 112.118( 76) 7 65.101(115) 0 38 38 H 15 1.086377( 37) 12 112.885( 77) 7 -57.347(116) 0 39 39 H 15 1.088588( 38) 12 109.419( 78) 7 183.585(117) 0 40 40 H 16 1.079524( 39) 3 109.141( 79) 2 -112.398(118) 0 41 41 H 16 1.079175( 40) 3 109.076( 80) 2 126.695(119) 0 42 42 H 16 1.077704( 41) 3 108.830( 81) 2 7.335(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.363072 3 7 0 1.147483 0.000000 2.064298 4 6 0 2.326757 -0.003942 1.410043 5 6 0 2.385721 -0.002211 0.051161 6 6 0 1.206604 0.010085 -0.716987 7 6 0 1.229145 -0.038747 -2.205795 8 14 0 2.426072 1.222315 -3.061073 9 6 0 2.515589 2.777509 -1.998794 10 6 0 1.670627 1.670635 -4.721919 11 6 0 4.161788 0.527574 -3.295661 12 14 0 1.290496 -1.901043 -2.778800 13 6 0 1.354913 -1.982192 -4.653840 14 6 0 -0.289522 -2.728562 -2.173935 15 6 0 2.773715 -2.778025 -2.023232 16 6 0 1.137418 0.019368 3.558553 17 1 0 -0.935132 -0.004528 -0.517460 18 1 0 -0.908670 -0.002028 1.925561 19 1 0 3.208798 -0.009912 2.014986 20 1 0 3.341834 -0.013685 -0.423886 21 1 0 0.237937 0.265157 -2.554095 22 1 0 3.087165 3.542481 -2.520934 23 1 0 2.999698 2.616328 -1.039266 24 1 0 1.526274 3.189150 -1.809240 25 1 0 2.285208 2.424478 -5.210678 26 1 0 0.675824 2.096152 -4.605352 27 1 0 1.594697 0.828135 -5.401549 28 1 0 4.780513 1.271541 -3.794270 29 1 0 4.174792 -0.364723 -3.915624 30 1 0 4.657598 0.284475 -2.358294 31 1 0 1.315968 -3.024165 -4.966442 32 1 0 2.264206 -1.557374 -5.068542 33 1 0 0.508749 -1.477968 -5.114187 34 1 0 -0.333097 -3.751369 -2.543556 35 1 0 -1.180987 -2.220951 -2.537254 36 1 0 -0.347179 -2.778750 -1.089545 37 1 0 2.699700 -2.848881 -0.940708 38 1 0 3.717480 -2.298456 -2.267234 39 1 0 2.825371 -3.796131 -2.405090 40 1 0 1.531049 0.963722 3.902967 41 1 0 1.738014 -0.798516 3.925934 42 1 0 0.122424 -0.098449 3.901121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363072 0.000000 3 N 2.361788 1.344781 0.000000 4 C 2.720668 2.327234 1.348611 0.000000 5 C 2.386270 2.722641 2.363463 1.360161 0.000000 6 C 1.403590 2.404712 2.781932 2.403995 1.407309 7 C 2.525437 3.774799 4.271050 3.778921 2.536308 8 Si 4.092682 5.191622 5.422018 4.637289 3.344712 9 C 4.247108 5.034371 5.108325 4.403668 3.456302 10 C 5.280012 6.527566 7.008383 6.390279 5.108039 11 C 5.334809 6.269178 6.171995 5.078729 3.825742 12 Si 3.605700 4.736501 5.204807 4.713728 3.579632 13 C 5.236707 6.478279 7.007531 6.452025 5.207680 14 C 3.500695 4.476526 5.241436 5.207049 4.420517 15 C 4.416378 5.184397 5.202880 4.436517 3.486947 16 C 3.735960 2.472698 1.494415 2.455844 3.722972 17 H 1.068764 2.100212 3.317044 3.788824 3.369183 18 H 2.129195 1.068681 2.060829 3.276240 3.790301 19 H 3.789018 3.274367 2.061929 1.069575 2.129348 20 H 3.368638 3.789625 3.317593 2.096132 1.067687 21 H 2.578822 3.933334 4.714566 4.488872 3.387008 22 H 5.332435 6.096331 6.110310 5.348636 4.435373 23 H 4.113810 4.649149 4.461836 3.649353 2.902197 24 H 3.971591 4.750131 5.031745 4.604388 3.792693 25 H 6.184775 7.369834 7.752276 7.052155 5.795332 26 H 5.104886 6.361814 7.007178 6.581865 5.386092 27 H 5.692592 6.999212 7.524938 6.901163 5.572006 28 H 6.234308 7.146208 7.009889 5.893440 4.705828 29 H 5.735331 6.739921 6.712458 5.648727 4.366644 30 H 5.228355 5.968476 5.653420 4.440312 3.324018 31 H 5.961786 7.137232 7.655407 7.127622 5.954235 32 H 5.765601 6.994118 7.385789 6.662516 5.352070 33 H 5.347721 6.663189 7.356834 6.931340 5.690492 34 H 4.544601 5.426367 6.123496 6.062093 5.308551 35 H 3.572816 4.641109 5.615040 5.727176 4.933975 36 H 3.004845 3.722542 4.461188 4.593194 4.059449 37 H 4.036017 4.551033 4.422167 3.709285 3.030829 38 H 4.923709 5.681697 5.536240 4.552062 3.524384 39 H 5.308276 6.049164 6.099291 5.402273 4.540958 40 H 4.301862 3.118323 2.111063 2.790017 4.062006 41 H 4.367067 3.197903 2.109987 2.703271 4.008427 42 H 3.904283 2.542907 2.105791 3.327685 4.466985 6 7 8 9 10 6 C 0.000000 7 C 1.489780 0.000000 8 Si 2.907119 1.937630 0.000000 9 C 3.318901 3.103077 1.885492 0.000000 10 C 4.360300 3.073723 1.878855 3.058519 0.000000 11 C 3.956067 3.179452 1.884252 3.074743 3.089771 12 Si 2.812565 1.949421 3.335352 4.898787 4.083760 13 C 4.414746 3.128213 3.735392 5.572360 3.667078 14 C 3.444021 3.089089 4.875540 6.181921 5.448609 15 C 3.454805 3.150027 4.147371 5.561582 5.318862 16 C 4.276110 5.765371 6.850341 6.355376 8.460331 17 H 2.151059 2.745130 4.390079 4.673495 5.222415 18 H 3.384906 4.651850 6.122584 5.903553 7.323903 19 H 3.387161 4.662066 5.281801 4.935655 7.111687 20 H 2.155385 2.763926 3.053044 3.309650 4.909476 21 H 2.092449 1.093693 2.441539 3.436274 2.954222 22 H 4.389596 4.046819 2.472239 1.088352 3.217875 23 H 3.179867 3.397805 2.521909 1.086754 4.027741 24 H 3.376634 3.265710 2.499032 1.088174 3.287920 25 H 5.214014 4.026421 2.466949 3.239430 1.088520 26 H 4.444410 3.259115 2.492339 3.262381 1.088248 27 H 4.771263 3.331360 2.514834 4.028256 1.085113 28 H 4.881983 4.105157 2.466453 3.259072 3.269740 29 H 4.379715 3.421492 2.511368 4.037427 3.326205 30 H 3.831258 3.447030 2.520546 3.306458 4.053413 31 H 5.222691 4.067115 4.784908 6.626118 4.714522 32 H 4.744626 3.401895 3.432608 5.317683 3.300383 33 H 4.694323 3.324014 3.896528 5.642886 3.378985 34 H 4.455959 4.042059 5.711250 7.144091 6.177241 35 H 3.740520 3.268121 5.014114 6.240130 5.296121 36 H 3.214132 3.352376 5.252272 6.316185 6.087915 37 H 3.233122 3.414649 4.598419 5.727976 5.981854 38 H 3.746615 3.361825 3.833242 5.223219 5.095956 39 H 4.467369 4.087247 5.076865 6.593466 6.048691 40 H 4.728494 6.197827 7.026079 6.252193 8.654932 41 H 4.742673 6.199540 7.305851 6.963834 8.993698 42 H 4.744907 6.206676 7.451400 6.986227 8.937751 11 12 13 14 15 11 C 0.000000 12 Si 3.796003 0.000000 13 C 4.002765 1.877901 0.000000 14 C 5.628041 1.883377 3.067762 0.000000 15 C 3.804314 1.881467 3.092968 3.067341 0.000000 16 C 7.509017 6.623704 8.455587 6.515266 6.454394 17 H 5.829247 3.696464 5.124949 3.252858 4.869824 18 H 7.297340 5.529340 7.234181 4.962177 6.071169 19 H 5.422181 5.498786 7.197224 6.097242 4.915177 20 H 3.035190 3.649072 5.071035 4.860039 3.243801 21 H 4.001923 2.418842 3.272177 3.063509 3.996617 22 H 3.293127 5.738159 6.170251 7.130807 6.347815 23 H 3.287045 5.133614 6.075925 6.377640 5.488015 24 H 4.029810 5.187070 5.904565 6.200760 6.099924 25 H 3.284370 5.060989 4.538090 6.511902 6.120824 26 H 4.040752 4.437531 4.134780 5.488310 5.901363 27 H 3.333926 3.797337 2.917963 5.159252 5.080109 28 H 1.088540 4.824591 4.802122 6.658195 4.854153 29 H 1.086608 3.460030 3.333600 5.343343 3.371674 30 H 1.087925 4.036172 4.616822 5.795376 3.611120 31 H 4.848200 2.459233 1.088551 3.234668 3.293645 32 H 3.330305 2.511799 1.085938 4.033851 3.320165 33 H 4.546859 2.498830 1.087269 3.293373 4.046507 34 H 6.251320 2.472874 3.229964 1.088418 3.297032 35 H 6.055973 2.503780 3.311757 1.088293 4.026689 36 H 6.010782 2.511161 4.029369 1.087080 3.257568 37 H 4.368518 2.502566 4.043137 3.235857 1.087363 38 H 3.039986 2.511948 3.373075 4.031099 1.086377 39 H 4.612326 2.467157 3.241836 3.300863 1.088588 40 H 7.676669 7.273978 9.051430 7.340039 7.117916 41 H 7.732052 6.809500 8.669509 6.711511 6.354818 42 H 8.276595 7.016771 8.846179 6.632759 7.021925 16 17 18 19 20 16 C 0.000000 17 H 4.572736 0.000000 18 H 2.617937 2.443166 0.000000 19 H 2.583423 4.856488 4.118447 0.000000 20 H 4.551963 4.277999 4.856627 2.442501 0.000000 21 H 6.183360 2.365734 4.631783 5.456939 3.774881 22 H 7.292051 5.724862 6.949932 5.762713 4.136277 23 H 5.599306 4.756475 5.560695 4.033524 2.722631 24 H 6.245953 4.234004 5.482819 5.262090 3.933652 25 H 9.165228 6.188453 8.186250 7.680462 5.474895 26 H 8.436554 4.870204 7.040298 7.394616 5.389219 27 H 9.008143 5.563065 7.787333 7.636272 5.342124 28 H 8.300848 6.710769 8.167327 6.153037 3.883438 29 H 8.076911 6.147242 7.751940 6.019233 3.606838 30 H 6.889923 5.894983 7.029711 4.616413 2.358404 31 H 9.053757 5.829159 7.847421 7.836381 5.813944 32 H 8.842088 5.775762 7.836052 7.311858 5.011695 33 H 8.823472 5.038423 7.331134 7.763412 5.671809 34 H 7.322336 4.301899 5.861898 6.879232 5.654061 35 H 6.895861 3.008744 4.991442 6.699388 5.458412 36 H 5.624794 2.892971 4.137188 5.472619 4.658058 37 H 5.559760 4.634812 5.416678 4.129777 2.952589 38 H 6.780031 5.474542 6.652396 4.881967 2.959598 39 H 7.278205 5.663991 6.862421 5.832628 4.301024 40 H 1.079524 5.153613 3.285580 2.706894 4.791233 41 H 1.079175 5.245939 3.411865 2.537090 4.702035 42 H 1.077704 4.544349 2.230536 3.618155 5.392353 21 22 23 24 25 21 H 0.000000 22 H 4.342816 0.000000 23 H 3.930654 1.749500 0.000000 24 H 3.280908 1.751494 1.758398 0.000000 25 H 3.988913 3.021223 4.236506 3.567981 0.000000 26 H 2.784231 3.500176 4.288117 3.120281 1.750525 27 H 3.204020 4.230021 4.919470 4.299274 1.749728 28 H 4.815168 3.105798 3.545391 4.267040 3.092251 29 H 4.212997 4.288862 4.305920 4.907292 3.609340 30 H 4.424039 3.620403 3.150557 4.306250 4.282983 31 H 4.219147 7.227620 7.076215 6.972620 5.539565 32 H 3.708076 5.759869 5.847718 5.804918 3.984443 33 H 3.109002 6.211127 6.290713 5.808616 4.288846 34 H 4.056929 8.055989 7.342887 7.222692 7.218736 35 H 2.862579 7.171787 6.566686 6.093312 6.382924 36 H 3.428212 7.334954 6.349093 6.296318 7.140503 37 H 4.284919 6.595207 5.474325 6.212012 6.797997 38 H 4.331468 5.880323 5.116466 5.926631 5.746422 39 H 4.817788 7.344194 6.558621 7.129996 6.845369 40 H 6.622219 7.094927 5.414212 6.130404 9.260728 41 H 6.735904 7.888382 6.156803 6.988457 9.703855 42 H 6.466480 7.955429 6.328992 6.737011 9.698849 26 27 28 29 30 26 H 0.000000 27 H 1.756737 0.000000 28 H 4.264541 3.595744 0.000000 29 H 4.332945 3.207457 1.748995 0.000000 30 H 4.917923 4.351819 1.746835 1.754946 0.000000 31 H 5.172795 3.886801 5.641821 4.043480 5.377362 32 H 4.010704 2.499958 3.994788 2.530213 4.057853 33 H 3.614023 2.565146 5.248804 4.014441 5.283379 34 H 6.281913 5.732049 7.276189 5.802845 6.421012 35 H 5.134408 5.020512 7.022611 5.833512 6.355963 36 H 6.096893 5.947595 7.072030 5.853415 6.003404 37 H 6.479123 5.885626 5.426830 4.146934 3.957378 38 H 5.833613 4.909756 4.025761 2.581791 2.750208 39 H 6.646857 5.645987 5.606577 3.984622 4.473320 40 H 8.625850 9.305722 8.360694 8.359695 7.031364 41 H 9.071394 9.469344 8.552396 8.222901 7.013442 42 H 8.802420 9.463922 9.099104 8.808750 7.739167 31 32 33 34 35 31 H 0.000000 32 H 1.749587 0.000000 33 H 1.750472 1.757844 0.000000 34 H 3.019705 4.234991 3.533440 0.000000 35 H 3.575037 4.326327 3.169829 1.749611 0.000000 36 H 4.225708 4.913604 4.315366 1.749380 1.761317 37 H 4.260513 4.347029 4.908930 3.547035 4.242993 38 H 3.685055 3.241686 4.367412 4.312132 4.906516 39 H 3.071604 3.524332 4.252037 3.161819 4.306921 40 H 9.727071 9.347802 9.397659 8.201511 7.679435 41 H 9.176382 9.041755 9.148581 7.406965 7.233028 42 H 9.413715 9.336516 9.128422 7.421939 6.903373 36 37 38 39 40 36 H 0.000000 37 H 3.051318 0.000000 38 H 4.259000 1.760260 0.000000 39 H 3.582010 1.748568 1.748683 0.000000 40 H 6.516059 6.273984 7.313936 8.007688 0.000000 41 H 5.781383 5.367778 6.672589 7.088717 1.774499 42 H 5.684302 6.136003 7.470814 7.794041 1.764210 41 42 41 H 0.000000 42 H 1.760920 0.000000 Interatomic angles: C1-C2-N3=121.4291 C2-N3-C4=119.5495 N3-C4-C5=121.5055 C2-C1-C6=120.7187 C1-C6-C7=121.5513 C6-C7-Si8=115.4123 C7-Si8-C9=108.5093 C7-Si8-C10=107.284 C9-Si8-C10=108.681 C7-Si8-C11=112.5829 C9-Si8-C11=109.3008 C10-Si8-C11=110.3838 C6-C7-Si12=108.9979 Si8-C7-Si12=118.2002 C7-Si12-C13=109.6242 C7-Si12-C14=107.394 C13-Si12-C14=109.2968 C7-Si12-C15=110.613 C13-Si12-C15=110.7192 C14-Si12-C15=109.1218 C2-N3-C16=121.0403 C4-N3-C16=119.4069 C2-C1-H17=118.9579 C6-C1-H17=120.3231 C1-C2-H18=121.7585 N3-C2-H18=116.8123 N3-C4-H19=116.5351 C5-C4-H19=121.9594 C4-C5-H20=118.9024 C6-C7-H21=107.1835 Si8-C7-H21=103.7937 Si12-C7-H21=101.5584 Si8-C9-H22=109.5352 Si8-C9-H23=113.3444 H22-C9-H23=107.0909 Si8-C9-H24=111.5304 H22-C9-H24=107.1664 H23-C9-H24=107.8964 Si8-C10-H25=109.5815 Si8-C10-H26=111.4794 H25-C10-H26=107.0633 Si8-C10-H27=113.3608 H25-C10-H27=107.2163 H26-C10-H27=107.8611 Si8-C11-H28=109.1852 Si8-C11-H29=112.6333 H28-C11-H29=107.0432 Si8-C11-H30=113.2618 H28-C11-H30=106.7586 H29-C11-H30=107.6164 Si12-C13-H31=109.079 Si12-C13-H32=113.1487 H31-C13-H32=107.1426 Si12-C13-H33=112.0871 H31-C13-H33=107.1262 H32-C13-H33=107.9715 Si12-C14-H34=109.7196 Si12-C14-H35=112.027 H34-C14-H35=106.9865 Si12-C14-H36=112.6528 H34-C14-H36=107.0524 H35-C14-H36=108.1259 Si12-C15-H37=112.1177 Si12-C15-H38=112.8852 H37-C15-H38=108.1497 Si12-C15-H39=109.4192 H37-C15-H39=106.9482 H38-C15-H39=107.0286 N3-C16-H40=109.1407 N3-C16-H41=109.0759 H40-C16-H41=110.5755 N3-C16-H42=108.83 H40-C16-H42=109.733 H41-C16-H42=109.4561 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.736910 0.353611 -1.338874 2 6 0 3.080110 0.296295 -1.114171 3 7 0 3.578006 -0.172754 0.043641 4 6 0 2.734732 -0.593346 1.008392 5 6 0 1.385781 -0.560390 0.837268 6 6 0 0.827569 -0.087756 -0.365036 7 6 0 -0.644547 0.011273 -0.571215 8 14 0 -1.657313 -1.574927 -0.110038 9 6 0 -0.586771 -3.088963 -0.451679 10 6 0 -3.155625 -1.629398 -1.242377 11 6 0 -2.197920 -1.588877 1.694943 12 14 0 -1.266000 1.730324 0.106209 13 6 0 -3.126572 1.859374 -0.113179 14 6 0 -0.424706 3.073746 -0.910918 15 6 0 -0.792943 1.939628 1.915167 16 6 0 5.052655 -0.249602 0.273380 17 1 0 1.384252 0.737766 -2.271781 18 1 0 3.787268 0.622595 -1.845974 19 1 0 3.182270 -0.951155 1.911537 20 1 0 0.756470 -0.896082 1.631770 21 1 0 -0.813375 0.125186 -1.645778 22 1 0 -1.178397 -3.991846 -0.312791 23 1 0 0.273276 -3.166024 0.208181 24 1 0 -0.223217 -3.097806 -1.477288 25 1 0 -3.721872 -2.539890 -1.054645 26 1 0 -2.862724 -1.645874 -2.290338 27 1 0 -3.833596 -0.794306 -1.099388 28 1 0 -2.774817 -2.491429 1.888611 29 1 0 -2.833303 -0.744411 1.947693 30 1 0 -1.363725 -1.593898 2.393279 31 1 0 -3.454067 2.848930 0.200616 32 1 0 -3.677649 1.136485 0.480966 33 1 0 -3.425223 1.737589 -1.151508 34 1 0 -0.807132 4.049789 -0.618099 35 1 0 -0.620037 2.962109 -1.975702 36 1 0 0.652325 3.096547 -0.765223 37 1 0 0.284488 1.987845 2.053645 38 1 0 -1.180244 1.145834 2.547705 39 1 0 -1.203336 2.875368 2.290656 40 1 0 5.349372 -1.286287 0.324518 41 1 0 5.293195 0.259595 1.193966 42 1 0 5.558100 0.233521 -0.546719 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5606857 0.3072298 0.2443403 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1428.6364376516 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.68010819 A.U. after 11 cycles Convg = 0.6263D-08 -V/T = 2.0050 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009791 0.003230857 -0.000152207 2 6 0.000009566 0.000045172 0.000168744 3 7 0.000269909 0.000130681 -0.000107965 4 6 -0.000046925 -0.000044313 0.000044999 5 6 -0.000147537 -0.000638664 0.000070106 6 6 0.001241557 -0.004606807 0.000438177 7 6 -0.003291991 0.001564802 0.000066419 8 14 -0.000067347 -0.000249554 -0.000157895 9 6 0.000121031 0.000035474 0.000032353 10 6 0.000034011 0.000065827 -0.000046756 11 6 0.000015666 -0.000001435 0.000040323 12 14 0.002527452 -0.000156318 -0.000378791 13 6 -0.000040663 0.000022615 -0.000022255 14 6 -0.000026535 0.000096113 -0.000008782 15 6 0.000006343 0.000168453 0.000095065 16 6 -0.000200548 -0.000069860 0.000018390 17 1 0.000012629 0.000123492 -0.000033808 18 1 -0.000025668 -0.000014963 0.000041549 19 1 -0.000018533 0.000056254 -0.000029118 20 1 -0.000066029 0.000008266 0.000071496 21 1 -0.000092653 0.000137493 -0.000070728 22 1 -0.000063431 0.000049487 -0.000004530 23 1 -0.000100545 0.000163739 -0.000110010 24 1 -0.000034458 -0.000040024 0.000015279 25 1 -0.000049434 0.000020293 -0.000013891 26 1 -0.000008349 -0.000058656 -0.000000096 27 1 0.000006597 0.000013903 0.000000425 28 1 -0.000022421 -0.000002063 -0.000006829 29 1 0.000013131 0.000007834 -0.000006210 30 1 0.000091475 -0.000008046 -0.000032290 31 1 -0.000010218 0.000011787 0.000012930 32 1 -0.000009735 -0.000017423 -0.000007138 33 1 0.000009512 0.000021773 -0.000016178 34 1 0.000051846 0.000002806 0.000039125 35 1 -0.000026197 -0.000021622 -0.000005050 36 1 0.000035140 -0.000001601 0.000021465 37 1 0.000093054 0.000008784 0.000017417 38 1 -0.000015132 -0.000082096 -0.000012253 39 1 -0.000157391 0.000020812 0.000041306 40 1 0.000019692 -0.000048151 -0.000013889 41 1 0.000034560 0.000040451 -0.000008101 42 1 -0.000061642 0.000014429 0.000009204 ------------------------------------------------------------------- Cartesian Forces: Max 0.004606807 RMS 0.000656190 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000265( 1) 3 N 2 -0.000156( 2) 1 0.000476( 42) 4 C 3 -0.000319( 3) 2 -0.000484( 43) 1 -0.002784( 82) 0 5 C 4 -0.000152( 4) 3 -0.000456( 44) 2 -0.001384( 83) 0 6 C 1 0.000218( 5) 2 0.001104( 45) 3 -0.002760( 84) 0 7 C 6 0.000444( 6) 1 -0.000819( 46) 2 -0.001323( 85) 0 8 Si 7 0.000086( 7) 6 0.001512( 47) 1 -0.001198( 86) 0 9 C 8 0.000131( 8) 7 0.000252( 48) 6 -0.000871( 87) 0 10 C 8 0.000070( 9) 7 -0.000036( 49) 6 0.000002( 88) 0 11 C 8 0.000092( 10) 7 0.000256( 50) 6 0.000053( 89) 0 12 Si 7 0.000072( 11) 6 0.000237( 51) 1 -0.008185( 90) 0 13 C 12 0.000029( 12) 7 -0.000109( 52) 6 -0.000140( 91) 0 14 C 12 -0.000047( 13) 7 -0.000178( 53) 6 -0.000225( 92) 0 15 C 12 -0.000055( 14) 7 -0.000169( 54) 6 0.000210( 93) 0 16 C 3 0.000006( 15) 2 -0.000552( 55) 1 0.000133( 94) 0 17 H 1 0.000005( 16) 2 0.000073( 56) 3 0.000218( 95) 0 18 H 2 0.000044( 17) 1 0.000044( 57) 6 0.000026( 96) 0 19 H 4 -0.000032( 18) 3 0.000027( 58) 2 -0.000101( 97) 0 20 H 5 -0.000091( 19) 4 -0.000070( 59) 3 -0.000013( 98) 0 21 H 7 0.000145( 20) 6 0.000048( 60) 1 0.000207( 99) 0 22 H 9 0.000004( 21) 8 0.000074( 61) 7 0.000139( 100) 0 23 H 9 -0.000166( 22) 8 0.000300( 62) 7 -0.000013( 101) 0 24 H 9 0.000019( 23) 8 -0.000073( 63) 7 0.000072( 102) 0 25 H 10 -0.000008( 24) 8 0.000086( 64) 7 -0.000068( 103) 0 26 H 10 -0.000015( 25) 8 -0.000011( 65) 7 -0.000109( 104) 0 27 H 10 -0.000012( 26) 8 0.000011( 66) 7 -0.000016( 105) 0 28 H 11 -0.000011( 27) 8 -0.000034( 67) 7 -0.000025( 106) 0 29 H 11 -0.000003( 28) 8 0.000025( 68) 7 0.000021( 107) 0 30 H 11 0.000016( 29) 8 0.000190( 69) 7 -0.000048( 108) 0 31 H 13 -0.000015( 30) 12 -0.000020( 70) 7 0.000020( 109) 0 32 H 13 -0.000012( 31) 12 0.000028( 71) 7 0.000021( 110) 0 33 H 13 0.000010( 32) 12 0.000026( 72) 7 0.000045( 111) 0 34 H 14 -0.000018( 33) 12 -0.000057( 73) 7 0.000108( 112) 0 35 H 14 0.000013( 34) 12 0.000055( 74) 7 0.000032( 113) 0 36 H 14 0.000020( 35) 12 -0.000066( 75) 7 -0.000033( 114) 0 37 H 15 0.000010( 36) 12 0.000160( 76) 7 -0.000101( 115) 0 38 H 15 -0.000047( 37) 12 0.000088( 77) 7 -0.000105( 116) 0 39 H 15 -0.000041( 38) 12 -0.000226( 78) 7 -0.000223( 117) 0 40 H 16 -0.000039( 39) 3 -0.000004( 79) 2 -0.000071( 118) 0 41 H 16 -0.000014( 40) 3 -0.000007( 80) 2 0.000100( 119) 0 42 H 16 0.000059( 41) 3 -0.000020( 81) 2 -0.000042( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.008184558 RMS 0.000889073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 6 out of a maximum of 130 on scan point 14 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 3 4 6 5 Trust test=-3.29D-01 RLast= 2.12D-01 DXMaxT set to 1.41D-01 Eigenvalues --- 0.00196 0.00316 0.00525 0.00700 0.00750 Eigenvalues --- 0.00908 0.01512 0.02275 0.03596 0.04117 Eigenvalues --- 0.05468 0.06897 0.07682 0.07749 0.07854 Eigenvalues --- 0.08003 0.08145 0.08225 0.08283 0.08495 Eigenvalues --- 0.09026 0.09094 0.09183 0.09357 0.10029 Eigenvalues --- 0.10591 0.10697 0.13105 0.13118 0.16067 Eigenvalues --- 0.17063 0.17773 0.17860 0.18325 0.18716 Eigenvalues --- 0.18806 0.19417 0.19641 0.19931 0.20140 Eigenvalues --- 0.20561 0.21133 0.21576 0.21797 0.22396 Eigenvalues --- 0.23098 0.24340 0.26380 0.28147 0.28576 Eigenvalues --- 0.29914 0.30132 0.30259 0.30685 0.31203 Eigenvalues --- 0.31461 0.31716 0.31973 0.32335 0.32570 Eigenvalues --- 0.33023 0.33132 0.33296 0.33686 0.33831 Eigenvalues --- 0.33990 0.34061 0.34210 0.34813 0.35099 Eigenvalues --- 0.35138 0.36016 0.36204 0.36408 0.37619 Eigenvalues --- 0.38105 0.38337 0.38368 0.38406 0.38418 Eigenvalues --- 0.38456 0.38504 0.38528 0.38585 0.38615 Eigenvalues --- 0.38677 0.38761 0.38991 0.39200 0.39289 Eigenvalues --- 0.39471 0.39561 0.39893 0.40300 0.40639 Eigenvalues --- 0.40817 0.41167 0.41247 0.41313 0.41612 Eigenvalues --- 0.42708 0.43799 0.44927 0.46744 0.47272 Eigenvalues --- 0.49216 0.50086 0.51843 0.54477 0.56261 Eigenvalues --- 0.58952 0.61760 0.67898 0.76323 0.83689 Eigenvalues --- 0.98523 2.14037 3.47339 24.156211000.00000 RFO step: Lambda=-8.66490971D-06. Quartic linear search produced a step of -0.56863. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57583 0.00027 -0.00004 -0.00013 -0.00016 2.57567 r2 2.54127 -0.00016 0.00015 0.00011 0.00025 2.54152 r3 2.54851 -0.00032 -0.00045 -0.00011 -0.00056 2.54794 r4 2.57033 -0.00015 0.00039 0.00004 0.00043 2.57076 r5 2.65240 0.00022 0.00017 0.00017 0.00033 2.65274 r6 2.81528 0.00044 0.00135 -0.00057 0.00078 2.81606 r7 3.66159 0.00009 -0.00070 -0.00021 -0.00091 3.66068 r8 3.56306 0.00013 0.00045 -0.00004 0.00041 3.56347 r9 3.55052 0.00007 0.00044 0.00015 0.00059 3.55111 r10 3.56072 0.00009 0.00020 0.00004 0.00024 3.56096 r11 3.68387 0.00007 0.00076 0.00001 0.00077 3.68464 r12 3.54872 0.00003 -0.00019 -0.00002 -0.00021 3.54851 r13 3.55907 -0.00005 -0.00010 0.00001 -0.00010 3.55897 r14 3.55546 -0.00005 -0.00016 -0.00025 -0.00041 3.55505 r15 2.82403 0.00001 0.00009 -0.00001 0.00007 2.82411 r16 2.01967 0.00000 -0.00001 0.00007 0.00007 2.01974 r17 2.01951 0.00004 0.00007 0.00004 0.00012 2.01963 r18 2.02120 -0.00003 -0.00009 -0.00003 -0.00013 2.02108 r19 2.01764 -0.00009 -0.00008 -0.00004 -0.00012 2.01752 r20 2.06678 0.00014 0.00031 0.00007 0.00039 2.06717 r21 2.05669 0.00000 -0.00010 -0.00001 -0.00011 2.05658 r22 2.05367 -0.00017 -0.00006 -0.00013 -0.00018 2.05349 r23 2.05635 0.00002 0.00013 0.00005 0.00018 2.05654 r24 2.05700 -0.00001 0.00000 -0.00004 -0.00004 2.05696 r25 2.05649 -0.00002 -0.00001 -0.00003 -0.00004 2.05645 r26 2.05057 -0.00001 -0.00015 0.00008 -0.00006 2.05050 r27 2.05704 -0.00001 0.00001 0.00002 0.00003 2.05707 r28 2.05339 0.00000 0.00014 0.00005 0.00019 2.05358 r29 2.05588 0.00002 -0.00006 -0.00003 -0.00009 2.05579 r30 2.05706 -0.00001 0.00000 -0.00001 -0.00002 2.05705 r31 2.05213 -0.00001 0.00001 0.00003 0.00004 2.05217 r32 2.05464 0.00001 -0.00012 0.00001 -0.00011 2.05453 r33 2.05681 -0.00002 -0.00002 0.00002 0.00000 2.05681 r34 2.05658 0.00001 -0.00004 -0.00001 -0.00006 2.05652 r35 2.05428 0.00002 0.00008 0.00002 0.00010 2.05438 r36 2.05482 0.00001 -0.00019 0.00005 -0.00013 2.05469 r37 2.05295 -0.00005 0.00028 -0.00019 0.00010 2.05305 r38 2.05713 -0.00004 -0.00018 0.00019 0.00001 2.05714 r39 2.04000 -0.00004 0.00009 -0.00007 0.00002 2.04002 r40 2.03935 -0.00001 -0.00024 0.00002 -0.00022 2.03912 r41 2.03656 0.00006 0.00014 0.00006 0.00020 2.03676 a1 2.11934 0.00048 -0.00018 -0.00003 -0.00021 2.11912 a2 2.08653 -0.00048 0.00004 -0.00004 0.00000 2.08653 a3 2.12067 -0.00046 -0.00005 0.00007 0.00002 2.12069 a4 2.10694 0.00110 0.00023 0.00007 0.00029 2.10723 a5 2.12147 -0.00082 -0.00129 -0.00021 -0.00151 2.11997 a6 2.01433 0.00151 0.00065 0.00153 0.00218 2.01650 a7 1.89384 0.00025 -0.00254 0.00000 -0.00254 1.89131 a8 1.87246 -0.00004 0.00100 -0.00068 0.00031 1.87277 a9 1.96494 0.00026 0.00114 0.00030 0.00145 1.96639 a10 1.90237 0.00024 -0.00025 0.00028 0.00004 1.90241 a11 1.91330 -0.00011 0.00212 -0.00011 0.00201 1.91531 a12 1.87438 -0.00018 -0.00107 -0.00006 -0.00113 1.87325 a13 1.93056 -0.00017 -0.00077 -0.00032 -0.00109 1.92947 a14 2.11255 -0.00055 -0.00145 -0.00056 -0.00201 2.11054 a15 2.07621 0.00007 0.00011 0.00016 0.00027 2.07647 a16 2.12509 0.00004 0.00025 0.00009 0.00034 2.12543 a17 2.03392 0.00003 0.00028 0.00006 0.00033 2.03425 a18 2.07524 -0.00007 -0.00025 -0.00005 -0.00030 2.07494 a19 1.87071 0.00005 -0.00032 -0.00011 -0.00043 1.87028 a20 1.91175 0.00007 0.00126 0.00025 0.00152 1.91327 a21 1.97823 0.00030 0.00021 0.00044 0.00064 1.97888 a22 1.94657 -0.00007 -0.00116 -0.00060 -0.00176 1.94481 a23 1.91256 0.00009 -0.00083 0.00037 -0.00045 1.91210 a24 1.94568 -0.00001 0.00101 0.00025 0.00127 1.94695 a25 1.97852 0.00001 0.00008 -0.00056 -0.00048 1.97804 a26 1.90564 -0.00003 -0.00040 -0.00019 -0.00058 1.90506 a27 1.96582 0.00002 -0.00092 -0.00014 -0.00106 1.96476 a28 1.97679 0.00019 0.00173 0.00034 0.00207 1.97886 a29 1.90379 -0.00002 -0.00052 0.00018 -0.00035 1.90344 a30 1.97482 0.00003 -0.00048 0.00003 -0.00045 1.97437 a31 1.95629 0.00003 0.00077 -0.00013 0.00064 1.95693 a32 1.91497 -0.00006 0.00003 -0.00027 -0.00024 1.91473 a33 1.95524 0.00006 0.00064 0.00035 0.00098 1.95622 a34 1.96616 -0.00007 -0.00069 -0.00007 -0.00075 1.96541 a35 1.95682 0.00016 0.00174 0.00075 0.00249 1.95931 a36 1.97022 0.00009 -0.00034 -0.00086 -0.00120 1.96902 a37 1.90972 -0.00023 -0.00136 0.00001 -0.00135 1.90837 a38 1.90486 0.00000 0.00013 -0.00009 0.00004 1.90490 a39 1.90373 -0.00001 -0.00042 0.00006 -0.00036 1.90337 a40 1.89944 -0.00002 0.00015 0.00006 0.00020 1.89964 d1 -0.00336 -0.00278 -0.00008 -0.00029 -0.00037 -0.00373 d2 0.00494 -0.00138 -0.00043 -0.00006 -0.00049 0.00445 d3 -0.00836 -0.00276 -0.00053 -0.00071 -0.00123 -0.00959 d4 3.10297 -0.00132 -0.00135 -0.00114 -0.00249 3.10048 d6 5.72294 -0.00087 -0.01291 0.00092 -0.01200 5.71094 d7 3.67649 0.00000 -0.01061 0.00102 -0.00959 3.66690 d8 1.55359 0.00005 -0.01069 0.00149 -0.00920 1.54438 d10 3.16163 -0.00014 0.00989 -0.00430 0.00559 3.16722 d11 1.09092 -0.00023 0.00832 -0.00423 0.00409 1.09501 d12 5.29742 0.00021 0.00928 -0.00279 0.00648 5.30391 d13 3.12647 0.00013 -0.00522 0.00211 -0.00311 3.12335 d14 3.13675 0.00022 0.00004 0.00081 0.00085 3.13760 d15 3.13547 0.00003 0.00004 -0.00019 -0.00015 3.13532 d16 3.14803 -0.00010 -0.00038 -0.00036 -0.00074 3.14729 d17 3.15036 -0.00001 0.00015 -0.00019 -0.00005 3.15032 d18 6.61766 0.00021 0.00140 -0.00187 -0.00047 6.61719 d19 3.25957 0.00014 0.02171 -0.00213 0.01958 3.27915 d20 1.17350 -0.00001 0.02014 -0.00253 0.01761 1.19111 d21 5.32720 0.00007 0.02132 -0.00221 0.01912 5.34632 d22 3.08372 -0.00007 -0.03142 -0.00452 -0.03595 3.04777 d23 1.01835 -0.00011 -0.03124 -0.00500 -0.03624 0.98211 d24 5.17332 -0.00002 -0.03202 -0.00465 -0.03667 5.13665 d25 3.12434 -0.00002 -0.00906 0.00439 -0.00467 3.11968 d26 1.05142 0.00002 -0.00782 0.00463 -0.00319 1.04823 d27 5.19794 -0.00005 -0.00847 0.00440 -0.00408 5.19386 d28 3.21256 0.00002 0.00031 0.00699 0.00730 3.21986 d29 1.13303 0.00002 0.00106 0.00680 0.00786 1.14089 d30 5.28017 0.00005 0.00067 0.00699 0.00766 5.28782 d31 3.06126 0.00011 0.00159 0.00612 0.00771 3.06897 d32 0.99004 0.00003 0.00085 0.00605 0.00690 0.99694 d33 5.14088 -0.00003 0.00086 0.00560 0.00645 5.14733 d34 1.13622 -0.00010 -0.01548 -0.00152 -0.01700 1.11923 d35 -1.00089 -0.00011 -0.01638 -0.00160 -0.01798 -1.01887 d36 3.20416 -0.00022 -0.01533 -0.00142 -0.01675 3.18741 d37 -1.96172 -0.00007 0.05269 -0.00589 0.04680 -1.91491 d38 2.21124 0.00010 0.05328 -0.00550 0.04778 2.25902 d39 0.12802 -0.00004 0.05449 -0.00614 0.04835 0.17637 d5 8.62545 -0.00120 -0.00093 -0.00165 -0.00258 8.62288 d9 4.71239 -0.00818 0.00000 0.00000 0.00000 4.71239 Item Value Threshold Converged? Maximum Force 0.002784 0.002500 NO RMS Force 0.000484 0.001667 YES Maximum Displacement 0.048350 0.010000 NO RMS Displacement 0.010637 0.006667 NO Predicted change in Energy=-1.837341D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.362985( 1) 3 3 N 2 1.344915( 2) 1 121.417( 42) 4 4 C 3 1.348314( 3) 2 119.550( 43) 1 -0.214( 82) 0 5 5 C 4 1.360387( 4) 3 121.507( 44) 2 0.255( 83) 0 6 6 C 1 1.403767( 5) 2 120.736( 45) 3 -0.549( 84) 0 7 7 C 6 1.490194( 6) 1 121.465( 46) 2 177.645( 85) 0 8 8 Si 7 1.937149( 7) 6 115.537( 47) 1 494.054( 86) 0 9 9 C 8 1.885710( 8) 7 108.364( 48) 6 327.213( 87) 0 10 10 C 8 1.879167( 9) 7 107.302( 49) 6 210.098( 88) 0 11 11 C 8 1.884379( 10) 7 112.666( 50) 6 88.487( 89) 0 12 12 Si 7 1.949826( 11) 6 109.000( 51) 1 270.000( 90) 0 13 13 C 12 1.877789( 12) 7 109.739( 52) 6 181.468( 91) 0 14 14 C 12 1.883325( 13) 7 107.329( 53) 6 62.740( 92) 0 15 15 C 12 1.881251( 14) 7 110.550( 54) 6 303.891( 93) 0 16 16 C 3 1.494454( 15) 2 120.925( 55) 1 178.955( 94) 0 17 17 H 1 1.068799( 16) 2 118.973( 56) 3 179.771( 95) 0 18 18 H 2 1.068743( 17) 1 121.778( 57) 6 179.640( 96) 0 19 19 H 4 1.069508( 18) 3 116.554( 58) 2 180.326( 97) 0 20 20 H 5 1.067623( 19) 4 118.885( 59) 3 180.500( 98) 0 21 21 H 7 1.093897( 20) 6 107.159( 60) 1 379.137( 99) 0 22 22 H 9 1.088295( 21) 8 109.622( 61) 7 187.882(100) 0 23 23 H 9 1.086657( 22) 8 113.381( 62) 7 68.245(101) 0 24 24 H 9 1.088272( 23) 8 111.429( 63) 7 306.322(102) 0 25 25 H 10 1.088496( 24) 8 109.555( 64) 7 174.625(103) 0 26 26 H 10 1.088228( 25) 8 111.552( 65) 7 56.271(104) 0 27 27 H 10 1.085080( 26) 8 113.333( 66) 7 294.309(105) 0 28 28 H 11 1.088556( 27) 8 109.152( 67) 7 178.744(106) 0 29 29 H 11 1.086709( 28) 8 112.573( 68) 7 60.059(107) 0 30 30 H 11 1.087877( 29) 8 113.381( 69) 7 297.586(108) 0 31 31 H 13 1.088542( 30) 12 109.059( 70) 7 184.484(109) 0 32 32 H 13 1.085961( 31) 12 113.123( 71) 7 65.368(110) 0 33 33 H 13 1.087208( 32) 12 112.124( 72) 7 302.970(111) 0 34 34 H 14 1.088418( 33) 12 109.706( 73) 7 175.839(112) 0 35 35 H 14 1.088263( 34) 12 112.083( 74) 7 57.120(113) 0 36 36 H 14 1.087132( 35) 12 112.610( 75) 7 294.920(114) 0 37 37 H 15 1.087293( 36) 12 112.260( 76) 7 64.127(115) 0 38 38 H 15 1.086427( 37) 12 112.816( 77) 7 -58.377(116) 0 39 39 H 15 1.088594( 38) 12 109.342( 78) 7 182.625(117) 0 40 40 H 16 1.079534( 39) 3 109.143( 79) 2 -109.716(118) 0 41 41 H 16 1.079058( 40) 3 109.055( 80) 2 129.433(119) 0 42 42 H 16 1.077808( 41) 3 108.842( 81) 2 10.105(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.362985 3 7 0 1.147747 0.000000 2.064036 4 6 0 2.326622 -0.004381 1.409678 5 6 0 2.385338 -0.003667 0.050559 6 6 0 1.206532 0.011572 -0.717432 7 6 0 1.226555 -0.040478 -2.206582 8 14 0 2.414064 1.222887 -3.070455 9 6 0 2.479783 2.788929 -2.022077 10 6 0 1.659773 1.648493 -4.738139 11 6 0 4.157485 0.543983 -3.295077 12 14 0 1.291472 -1.904233 -2.775814 13 6 0 1.362705 -1.992783 -4.650160 14 6 0 -0.289379 -2.730661 -2.171792 15 6 0 2.772188 -2.777078 -2.011140 16 6 0 1.135031 0.023384 3.558254 17 1 0 -0.935027 -0.003730 -0.517727 18 1 0 -0.908527 -0.003011 1.925818 19 1 0 3.208939 -0.009620 2.014108 20 1 0 3.341449 -0.015414 -0.424345 21 1 0 0.233516 0.259878 -2.553385 22 1 0 3.028084 3.563052 -2.555449 23 1 0 2.975727 2.647105 -1.065651 24 1 0 1.482678 3.178688 -1.826618 25 1 0 2.248813 2.429301 -5.215837 26 1 0 0.646944 2.032251 -4.632549 27 1 0 1.627021 0.806975 -5.422369 28 1 0 4.767829 1.288298 -3.803435 29 1 0 4.179554 -0.355561 -3.904397 30 1 0 4.657026 0.317688 -2.355542 31 1 0 1.318142 -3.035734 -4.958691 32 1 0 2.276799 -1.575852 -5.062362 33 1 0 0.522157 -1.484651 -5.116317 34 1 0 -0.327981 -3.756835 -2.532526 35 1 0 -1.180905 -2.229058 -2.543129 36 1 0 -0.351282 -2.771998 -1.087211 37 1 0 2.703679 -2.831572 -0.927377 38 1 0 3.717222 -2.306290 -2.267252 39 1 0 2.816016 -3.801099 -2.377875 40 1 0 1.485178 0.985588 3.900238 41 1 0 1.772319 -0.764812 3.928359 42 1 0 0.126220 -0.140706 3.900374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362985 0.000000 3 N 2.361688 1.344915 0.000000 4 C 2.720364 2.327094 1.348314 0.000000 5 C 2.385877 2.722556 2.363417 1.360387 0.000000 6 C 1.403767 2.404992 2.782114 2.404049 1.406992 7 C 2.524892 3.774637 4.271537 3.780051 2.537483 8 Si 4.092780 5.194087 5.427892 4.646011 3.353504 9 C 4.244555 5.038461 5.123355 4.427525 3.478984 10 C 5.284159 6.534224 7.017784 6.400963 5.117393 11 C 5.332742 6.267228 6.170457 5.078138 3.825403 12 Si 3.605432 4.735362 5.202971 4.711615 3.577300 13 C 5.239479 6.479665 7.006984 6.450157 5.205682 14 C 3.500990 4.476035 5.240618 5.206053 4.419214 15 C 4.409294 5.175123 5.192112 4.425875 3.477365 16 C 3.734971 2.471446 1.494454 2.457038 3.723966 17 H 1.068799 2.100325 3.317147 3.788567 3.368646 18 H 2.129367 1.068743 2.060916 3.276063 3.790269 19 H 3.788669 3.274346 2.061819 1.069508 2.129290 20 H 3.368321 3.789468 3.317320 2.096100 1.067623 21 H 2.577177 3.931923 4.714226 4.489631 3.388262 22 H 5.328691 6.100717 6.129490 5.379670 4.463841 23 H 4.122830 4.664803 4.488165 3.684965 2.936167 24 H 3.954608 4.740882 5.035219 4.617118 3.803416 25 H 6.177671 7.364751 7.753090 7.058775 5.802835 26 H 5.099911 6.363568 7.016060 6.593761 5.394300 27 H 5.718435 7.024203 7.545010 6.915534 5.584365 28 H 6.233620 7.147293 7.013696 5.899751 4.711550 29 H 5.730568 6.733528 6.703766 5.638801 4.357146 30 H 5.228518 5.967936 5.652313 4.439752 3.324629 31 H 5.961694 7.135598 7.652673 7.124763 5.951884 32 H 5.770150 6.996585 7.385366 6.660278 5.350281 33 H 5.352900 6.667698 7.358874 6.930794 5.688706 34 H 4.542584 5.421843 6.117186 6.055477 5.302896 35 H 3.582003 4.649835 5.622926 5.733814 4.939401 36 H 2.998233 3.716293 4.456615 4.589698 4.055524 37 H 4.023395 4.535795 4.403099 3.687412 3.009111 38 H 4.927185 5.684658 5.539065 4.555477 3.528206 39 H 5.294581 6.030948 6.079643 5.385178 4.528054 40 H 4.288239 3.100773 2.111132 2.809084 4.075407 41 H 4.376992 3.210483 2.109675 2.688729 3.999058 42 H 3.904951 2.544420 2.106050 3.326247 4.465811 6 7 8 9 10 6 C 0.000000 7 C 1.490194 0.000000 8 Si 2.908975 1.937149 0.000000 9 C 3.322195 3.100027 1.885710 0.000000 10 C 4.364748 3.073936 1.879167 3.057777 0.000000 11 C 3.954218 3.180687 1.884379 3.078148 3.088841 12 Si 2.813264 1.949826 3.335552 4.899589 4.075320 13 C 4.416806 3.130672 3.733813 5.569511 3.654433 14 C 3.445686 3.088098 4.873063 6.177098 5.437124 15 C 3.449858 3.148993 4.153327 5.573693 5.315983 16 C 4.276300 5.765916 6.856713 6.371553 8.470328 17 H 2.150905 2.743359 4.386049 4.660788 5.222519 18 H 3.385330 4.651527 6.124147 5.904358 7.330208 19 H 3.386945 4.663156 5.291850 4.965313 7.123349 20 H 2.155110 2.765823 3.065180 3.340591 4.919902 21 H 2.092639 1.093897 2.439168 3.424048 2.955607 22 H 4.394242 4.043840 2.473584 1.088295 3.209664 23 H 3.193328 3.403591 2.522518 1.086657 4.026925 24 H 3.367073 3.251615 2.497953 1.088272 3.293905 25 H 5.212236 4.024976 2.466861 3.222232 1.088496 26 H 4.441218 3.243064 2.493576 3.278174 1.088228 27 H 4.790189 3.349602 2.514741 4.027075 1.085080 28 H 4.882241 4.105631 2.466120 3.265009 3.265490 29 H 4.373830 3.420827 2.510759 4.039822 3.325756 30 H 3.831843 3.452334 2.522175 3.310381 4.053559 31 H 5.223677 4.068667 4.785639 6.625693 4.701844 32 H 4.748031 3.408206 3.437947 5.323143 3.298825 33 H 4.696514 3.323909 3.885310 5.627620 3.354665 34 H 4.455355 4.041551 5.710150 7.140807 6.167128 35 H 3.748793 3.270934 5.011766 6.233163 5.284214 36 H 3.211197 3.347203 5.247810 6.309740 6.075719 37 H 3.220092 3.407121 4.595139 5.730492 5.973495 38 H 3.752065 3.367642 3.846875 5.249059 5.096930 39 H 4.459144 4.086319 5.087404 6.608186 6.050273 40 H 4.727497 6.197818 7.036312 6.270174 8.665534 41 H 4.744077 6.201614 7.303847 6.966869 8.996938 42 H 4.744933 6.206101 7.462309 7.014088 8.954156 11 12 13 14 15 11 C 0.000000 12 Si 3.804921 0.000000 13 C 4.010265 1.877789 0.000000 14 C 5.635571 1.883325 3.068576 0.000000 15 C 3.820600 1.881251 3.092926 3.066130 0.000000 16 C 7.508289 6.622732 8.455461 6.515146 6.445232 17 H 5.826435 3.697049 5.129612 3.254066 4.864688 18 H 7.295301 5.528107 7.236102 4.961231 6.061579 19 H 5.421592 5.496325 7.194025 6.096233 4.904304 20 H 3.036436 3.646841 5.067833 4.858914 3.235547 21 H 4.003543 2.419115 3.278112 3.059796 3.995245 22 H 3.307170 5.740695 6.166733 7.124856 6.368594 23 H 3.284817 5.145488 6.081045 6.387866 5.509732 24 H 4.031456 5.174323 5.893293 6.178975 6.096559 25 H 3.299511 5.064556 4.545327 6.506445 6.135991 26 H 4.040751 4.399862 4.088217 5.442183 5.875210 27 H 3.316291 3.803616 2.916301 5.172399 5.078713 28 H 1.088556 4.830458 4.803885 6.662555 4.870543 29 H 1.086709 3.465993 3.342349 5.349241 3.380658 30 H 1.087877 4.054691 4.632073 5.813185 3.639891 31 H 4.862494 2.458853 1.088542 3.231718 3.296848 32 H 3.339756 2.511376 1.085961 4.034136 3.316370 33 H 4.543994 2.499171 1.087208 3.298691 4.046620 34 H 6.260825 2.472641 3.233369 1.088418 3.292843 35 H 6.062474 2.504456 3.311398 1.088263 4.026200 36 H 6.016593 2.510585 4.029831 1.087132 3.257259 37 H 4.371948 2.504198 4.044861 3.243016 1.087293 38 H 3.061750 2.510886 3.364564 4.030143 1.086427 39 H 4.639023 2.465906 3.247368 3.291168 1.088594 40 H 7.688225 7.277242 9.055109 7.336832 7.124495 41 H 7.718808 6.817289 8.675638 6.732533 6.350323 42 H 8.276135 7.002808 8.835763 6.614513 6.992681 16 17 18 19 20 16 C 0.000000 17 H 4.571596 0.000000 18 H 2.615659 2.443688 0.000000 19 H 2.585840 4.856200 4.118417 0.000000 20 H 4.553117 4.277512 4.856512 2.442058 0.000000 21 H 6.182296 2.361967 4.629970 5.457816 3.777279 22 H 7.313704 5.707932 6.949494 5.803235 4.176747 23 H 5.626062 4.756169 5.573099 4.074002 2.762975 24 H 6.250892 4.205506 5.470087 5.281710 3.952681 25 H 9.165894 6.174845 8.178518 7.690402 5.488977 26 H 8.447663 4.855884 7.040877 7.410202 5.400210 27 H 9.028159 5.592571 7.815429 7.646600 5.347507 28 H 8.306124 6.707293 8.167792 6.161050 3.892618 29 H 8.068697 6.144287 7.746242 6.007535 3.595676 30 H 6.889416 5.895078 7.029102 4.614968 2.360344 31 H 9.051523 5.830264 7.845503 7.832778 5.811746 32 H 8.841731 5.782829 7.839310 7.307421 5.007958 33 H 8.825982 5.046142 7.337150 7.761281 5.667598 34 H 7.316287 4.302757 5.857051 6.871922 5.648662 35 H 6.903907 3.019072 5.000096 6.705599 5.462706 36 H 5.621710 2.885894 4.129909 5.470292 4.655579 37 H 5.543673 4.626521 5.402731 4.107437 2.930963 38 H 6.784660 5.477778 6.654659 4.884987 2.964056 39 H 7.258788 5.652477 6.842475 5.815430 4.292293 40 H 1.079534 5.133669 3.256607 2.742130 4.811420 41 H 1.079058 5.260860 3.431828 2.509691 4.687195 42 H 1.077808 4.545835 2.233502 3.616398 5.390416 21 22 23 24 25 21 H 0.000000 22 H 4.326728 0.000000 23 H 3.928349 1.749628 0.000000 24 H 3.257000 1.751345 1.758080 0.000000 25 H 3.982018 2.995049 4.218991 3.554623 0.000000 26 H 2.763178 3.511057 4.303956 3.144204 1.750388 27 H 3.236085 4.216416 4.917935 4.309906 1.749635 28 H 4.814589 3.123889 3.543085 4.274763 3.105190 29 H 4.216066 4.301286 4.303915 4.907262 3.633605 30 H 4.428310 3.636730 3.149091 4.305993 4.294146 31 H 4.221725 7.227963 7.085055 6.961034 5.549674 32 H 3.720199 5.766920 5.856242 5.805715 4.008190 33 H 3.113730 6.190074 6.284848 5.787180 4.279049 34 H 4.055822 8.052604 7.353684 7.202658 7.218608 35 H 2.862777 7.159907 6.575523 6.070567 6.372333 36 H 3.418176 7.328622 6.358942 6.270630 7.131589 37 H 4.278162 6.606593 5.487171 6.198606 6.802542 38 H 4.336277 5.916683 5.150708 5.939052 5.768553 39 H 4.815770 7.369344 6.582309 7.127350 6.869762 40 H 6.613815 7.120377 5.444486 6.132420 9.261223 41 H 6.740245 7.896019 6.166807 6.982467 9.697717 42 H 6.467068 7.988509 6.368122 6.756981 9.706473 26 27 28 29 30 26 H 0.000000 27 H 1.756607 0.000000 28 H 4.268792 3.566131 0.000000 29 H 4.325642 3.189224 1.748866 0.000000 30 H 4.919883 4.338866 1.746641 1.755049 0.000000 31 H 5.122631 3.882887 5.650859 4.059870 5.400923 32 H 3.982408 2.495933 3.999185 2.539777 4.071590 33 H 3.552210 2.562409 5.238190 4.014990 5.288426 34 H 6.234909 5.744701 7.282572 5.811073 6.440758 35 H 5.085809 5.039044 7.024785 5.839312 6.372013 36 H 6.053651 5.959558 7.075958 5.856978 6.019799 37 H 6.450987 5.882446 5.431921 4.143850 3.971531 38 H 5.817575 4.900625 4.047802 2.588309 2.788600 39 H 6.619396 5.649513 5.634161 4.007648 4.511566 40 H 8.637510 9.325397 8.379380 8.364847 7.045672 41 H 9.076297 9.483024 8.542188 8.204531 6.998625 42 H 8.820638 9.490207 9.106879 8.797166 7.737882 31 32 33 34 35 31 H 0.000000 32 H 1.749579 0.000000 33 H 1.750513 1.757840 0.000000 34 H 3.019269 4.235757 3.544226 0.000000 35 H 3.568039 4.327694 3.174249 1.749770 0.000000 36 H 4.224321 4.913187 4.319011 1.749109 1.761465 37 H 4.267656 4.342484 4.911259 3.552968 4.250139 38 H 3.678521 3.228157 4.358980 4.305592 4.906498 39 H 3.080587 3.528307 4.257557 3.148109 4.298139 40 H 9.730342 9.354990 9.398285 8.195034 7.678472 41 H 9.183846 9.041314 9.158998 7.423375 7.262625 42 H 9.396004 9.328197 9.124893 7.393571 6.898444 36 37 38 39 40 36 H 0.000000 37 H 3.059720 0.000000 38 H 4.261703 1.760244 0.000000 39 H 3.571644 1.748299 1.748961 0.000000 40 H 6.508970 6.273860 7.338693 8.006136 0.000000 41 H 5.804690 5.358834 6.674159 7.076506 1.774019 42 H 5.659303 6.098461 7.458194 7.749186 1.765023 41 42 41 H 0.000000 42 H 1.760663 0.000000 Interatomic angles: C1-C2-N3=121.4169 C2-N3-C4=119.5496 N3-C4-C5=121.5068 C2-C1-C6=120.7356 C1-C6-C7=121.4651 C6-C7-Si8=115.5371 C7-Si8-C9=108.364 C7-Si8-C10=107.302 C9-Si8-C10=108.6199 C7-Si8-C11=112.6658 C9-Si8-C11=109.4651 C10-Si8-C11=110.3151 C6-C7-Si12=109. Si8-C7-Si12=118.2154 C7-Si12-C13=109.7394 C7-Si12-C14=107.3294 C13-Si12-C14=109.3466 C7-Si12-C15=110.5503 C13-Si12-C15=110.7315 C14-Si12-C15=109.0698 C2-N3-C16=120.9251 C4-N3-C16=119.5201 C2-C1-H17=118.9732 C6-C1-H17=120.2905 C1-C2-H18=121.7781 N3-C2-H18=116.8048 N3-C4-H19=116.5541 C5-C4-H19=121.939 C4-C5-H20=118.8853 C6-C7-H21=107.159 Si8-C7-H21=103.6533 Si12-C7-H21=101.5441 Si8-C9-H22=109.6222 Si8-C9-H23=113.3812 H22-C9-H23=107.1132 Si8-C9-H24=111.4293 H22-C9-H24=107.1503 H23-C9-H24=107.8679 Si8-C10-H25=109.5555 Si8-C10-H26=111.552 H25-C10-H26=107.0543 Si8-C10-H27=113.3335 H25-C10-H27=107.2121 H26-C10-H27=107.8533 Si8-C11-H28=109.1517 Si8-C11-H29=112.5726 H28-C11-H29=107.0235 Si8-C11-H30=113.3805 H28-C11-H30=106.7438 H29-C11-H30=107.6218 Si12-C13-H31=109.0591 Si12-C13-H32=113.1228 H31-C13-H32=107.141 Si12-C13-H33=112.1239 H31-C13-H33=107.1348 H32-C13-H33=107.9739 Si12-C14-H34=109.7059 Si12-C14-H35=112.0832 H34-C14-H35=107.0027 Si12-C14-H36=112.6096 H34-C14-H36=107.0246 H35-C14-H36=108.1375 Si12-C15-H37=112.2601 Si12-C15-H38=112.8164 H37-C15-H38=108.1496 Si12-C15-H39=109.3418 H37-C15-H39=106.929 H38-C15-H39=107.0492 N3-C16-H40=109.1429 N3-C16-H41=109.0553 H40-C16-H41=110.5389 N3-C16-H42=108.8416 H40-C16-H42=109.7994 H41-C16-H42=109.4334 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.737015 0.342397 -1.338758 2 6 0 3.080349 0.285604 -1.115254 3 7 0 3.579063 -0.176983 0.044959 4 6 0 2.736588 -0.590794 1.012919 5 6 0 1.387247 -0.556993 0.843252 6 6 0 0.828126 -0.093985 -0.362001 7 6 0 -0.644156 0.008652 -0.568225 8 14 0 -1.664182 -1.572399 -0.107390 9 6 0 -0.604388 -3.089542 -0.469348 10 6 0 -3.171289 -1.611799 -1.229149 11 6 0 -2.193838 -1.593323 1.700900 12 14 0 -1.260728 1.731899 0.104144 13 6 0 -3.122106 1.865015 -0.104770 14 6 0 -0.420454 3.068116 -0.923171 15 6 0 -0.776000 1.948349 1.908941 16 6 0 5.054428 -0.256074 0.269537 17 1 0 1.383266 0.720475 -2.273771 18 1 0 3.787161 0.607986 -1.849214 19 1 0 3.184403 -0.944286 1.917548 20 1 0 0.758773 -0.887354 1.640561 21 1 0 -0.812439 0.120223 -1.643327 22 1 0 -1.203347 -3.990440 -0.350961 23 1 0 0.251786 -3.185465 0.192913 24 1 0 -0.235403 -3.081733 -1.493128 25 1 0 -3.722039 -2.536583 -1.067066 26 1 0 -2.888388 -1.588755 -2.279710 27 1 0 -3.860340 -0.792486 -1.052138 28 1 0 -2.779250 -2.491118 1.891191 29 1 0 -2.819632 -0.744157 1.962118 30 1 0 -1.356939 -1.611762 2.395692 31 1 0 -3.443724 2.859465 0.199460 32 1 0 -3.671468 1.151364 0.502035 33 1 0 -3.428582 1.731780 -1.139343 34 1 0 -0.794119 4.046971 -0.628434 35 1 0 -0.625096 2.956218 -1.986147 36 1 0 0.657868 3.084537 -0.786024 37 1 0 0.302307 1.979468 2.044927 38 1 0 -1.175415 1.166692 2.549101 39 1 0 -1.169334 2.894338 2.276948 40 1 0 5.355901 -1.292609 0.279701 41 1 0 5.293568 0.216981 1.209429 42 1 0 5.556644 0.262374 -0.530876 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5609329 0.3069032 0.2442305 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1428.4147896549 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.68013091 A.U. after 11 cycles Convg = 0.5491D-08 -V/T = 2.0050 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000111542 0.003705314 -0.000155492 2 6 0.000002896 -0.000087870 -0.000010411 3 7 -0.000024368 0.000057608 -0.000005390 4 6 -0.000001579 -0.000021498 0.000014952 5 6 0.000026287 0.000141619 -0.000018553 6 6 0.000997382 -0.005502546 0.000223256 7 6 -0.003365675 0.001534969 -0.000068016 8 14 0.000028530 -0.000018324 0.000016205 9 6 -0.000033212 -0.000006796 -0.000003188 10 6 0.000018821 -0.000015472 -0.000014575 11 6 -0.000016939 -0.000013602 -0.000036534 12 14 0.002352189 0.000019716 0.000071689 13 6 0.000003467 0.000015019 -0.000003713 14 6 0.000000094 -0.000009420 0.000007492 15 6 0.000105588 0.000034282 -0.000107015 16 6 0.000004340 -0.000002127 0.000004247 17 1 0.000007542 0.000038561 0.000028586 18 1 0.000000134 0.000025671 -0.000005128 19 1 0.000000709 -0.000024492 0.000001612 20 1 0.000006163 -0.000033755 0.000002284 21 1 -0.000003232 0.000108114 0.000011542 22 1 0.000013087 -0.000002619 0.000009789 23 1 -0.000013903 0.000006984 0.000015033 24 1 -0.000003734 0.000021522 -0.000018504 25 1 -0.000002463 0.000001432 -0.000006966 26 1 0.000001143 0.000003582 0.000011330 27 1 -0.000011297 0.000013207 0.000000461 28 1 -0.000001884 -0.000000016 -0.000008782 29 1 0.000012558 0.000013882 0.000009085 30 1 -0.000014209 0.000008810 0.000035809 31 1 -0.000002631 0.000001837 0.000008601 32 1 -0.000010969 -0.000011535 -0.000005854 33 1 -0.000004065 0.000006303 0.000005153 34 1 0.000005870 0.000000341 0.000001133 35 1 -0.000005278 -0.000000328 -0.000001081 36 1 0.000011140 0.000017242 -0.000008835 37 1 -0.000019810 0.000054306 -0.000030337 38 1 0.000058802 -0.000082813 0.000014105 39 1 -0.000035483 0.000005979 0.000011620 40 1 0.000007616 -0.000008161 0.000017189 41 1 0.000007940 -0.000004993 0.000011129 42 1 0.000009974 0.000010069 -0.000023926 ------------------------------------------------------------------- Cartesian Forces: Max 0.005502546 RMS 0.000715019 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000012( 1) 3 N 2 0.000033( 2) 1 0.000060( 42) 4 C 3 0.000027( 3) 2 0.000132( 43) 1 0.000325( 82) 0 5 C 4 0.000018( 4) 3 0.000090( 44) 2 0.000240( 83) 0 6 C 1 -0.000047( 5) 2 -0.000076( 45) 3 0.000197( 84) 0 7 C 6 0.000012( 6) 1 0.000129( 46) 2 -0.000021( 85) 0 8 Si 7 -0.000010( 7) 6 -0.000110( 47) 1 -0.000135( 86) 0 9 C 8 0.000016( 8) 7 -0.000052( 48) 6 -0.000173( 87) 0 10 C 8 0.000007( 9) 7 0.000011( 49) 6 0.000032( 88) 0 11 C 8 -0.000022( 10) 7 -0.000002( 50) 6 -0.000071( 89) 0 12 Si 7 0.000044( 11) 6 0.000215( 51) 1 -0.008506( 90) 0 13 C 12 -0.000005( 12) 7 -0.000023( 52) 6 -0.000071( 91) 0 14 C 12 -0.000014( 13) 7 -0.000018( 53) 6 -0.000033( 92) 0 15 C 12 0.000035( 14) 7 0.000161( 54) 6 -0.000359( 93) 0 16 C 3 0.000008( 15) 2 0.000032( 55) 1 0.000018( 94) 0 17 H 1 -0.000021( 16) 2 -0.000043( 56) 3 0.000068( 95) 0 18 H 2 -0.000003( 17) 1 -0.000009( 57) 6 -0.000044( 96) 0 19 H 4 0.000002( 18) 3 -0.000002( 58) 2 0.000044( 97) 0 20 H 5 0.000005( 19) 4 -0.000010( 59) 3 0.000059( 98) 0 21 H 7 0.000029( 20) 6 -0.000052( 60) 1 0.000201( 99) 0 22 H 9 0.000000( 21) 8 0.000008( 61) 7 -0.000031( 100) 0 23 H 9 0.000006( 22) 8 0.000025( 62) 7 -0.000032( 101) 0 24 H 9 0.000008( 23) 8 0.000010( 63) 7 -0.000052( 102) 0 25 H 10 0.000003( 24) 8 0.000014( 64) 7 0.000001( 103) 0 26 H 10 0.000001( 25) 8 -0.000023( 65) 7 0.000009( 104) 0 27 H 10 -0.000010( 26) 8 0.000025( 66) 7 0.000013( 105) 0 28 H 11 0.000003( 27) 8 -0.000004( 67) 7 -0.000016( 106) 0 29 H 11 -0.000016( 28) 8 0.000026( 68) 7 0.000003( 107) 0 30 H 11 0.000023( 29) 8 -0.000066( 69) 7 -0.000008( 108) 0 31 H 13 -0.000004( 30) 12 -0.000016( 70) 7 0.000005( 109) 0 32 H 13 -0.000011( 31) 12 0.000023( 71) 7 0.000010( 110) 0 33 H 13 0.000004( 32) 12 -0.000016( 72) 7 0.000006( 111) 0 34 H 14 -0.000001( 33) 12 -0.000010( 73) 7 0.000007( 112) 0 35 H 14 0.000005( 34) 12 0.000006( 74) 7 0.000002( 113) 0 36 H 14 -0.000010( 35) 12 -0.000035( 75) 7 0.000019( 114) 0 37 H 15 -0.000032( 36) 12 -0.000091( 76) 7 -0.000068( 115) 0 38 H 15 0.000012( 37) 12 0.000191( 77) 7 -0.000078( 116) 0 39 H 15 -0.000011( 38) 12 -0.000049( 78) 7 -0.000053( 117) 0 40 H 16 0.000001( 39) 3 0.000036( 79) 2 -0.000020( 118) 0 41 H 16 0.000012( 40) 3 0.000015( 80) 2 0.000006( 119) 0 42 H 16 -0.000018( 41) 3 -0.000038( 81) 2 -0.000017( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.008506316 RMS 0.000780173 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 7 out of a maximum of 130 on scan point 14 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 3 4 6 5 7 Trust test= 8.10D-01 RLast= 1.01D-01 DXMaxT set to 2.00D-01 Eigenvalues --- 0.00132 0.00331 0.00522 0.00691 0.00745 Eigenvalues --- 0.00900 0.01502 0.02263 0.03595 0.04117 Eigenvalues --- 0.05442 0.06902 0.07682 0.07750 0.07854 Eigenvalues --- 0.08003 0.08145 0.08224 0.08284 0.08501 Eigenvalues --- 0.09023 0.09090 0.09182 0.09358 0.10033 Eigenvalues --- 0.10575 0.10704 0.13099 0.13119 0.16065 Eigenvalues --- 0.17062 0.17773 0.17861 0.18324 0.18717 Eigenvalues --- 0.18806 0.19418 0.19642 0.19931 0.20139 Eigenvalues --- 0.20562 0.21134 0.21569 0.21797 0.22399 Eigenvalues --- 0.23098 0.24339 0.26379 0.28148 0.28579 Eigenvalues --- 0.29914 0.30131 0.30259 0.30685 0.31204 Eigenvalues --- 0.31461 0.31716 0.31974 0.32334 0.32570 Eigenvalues --- 0.33024 0.33132 0.33297 0.33686 0.33831 Eigenvalues --- 0.33992 0.34060 0.34210 0.34813 0.35099 Eigenvalues --- 0.35138 0.36018 0.36206 0.36408 0.37619 Eigenvalues --- 0.38105 0.38338 0.38368 0.38406 0.38418 Eigenvalues --- 0.38456 0.38504 0.38528 0.38585 0.38615 Eigenvalues --- 0.38677 0.38762 0.38991 0.39200 0.39289 Eigenvalues --- 0.39472 0.39561 0.39893 0.40301 0.40639 Eigenvalues --- 0.40817 0.41167 0.41247 0.41313 0.41612 Eigenvalues --- 0.42710 0.43798 0.44929 0.46745 0.47272 Eigenvalues --- 0.49216 0.50090 0.51844 0.54480 0.56261 Eigenvalues --- 0.58956 0.61760 0.67899 0.76328 0.83688 Eigenvalues --- 0.98524 2.14064 3.47343 24.156211000.00000 RFO step: Lambda=-3.95020317D-06. Quartic linear search produced a step of 0.18155. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57567 -0.00001 -0.00002 0.00006 0.00004 2.57571 r2 2.54152 0.00003 0.00000 -0.00003 -0.00004 2.54149 r3 2.54794 0.00003 0.00004 -0.00001 0.00003 2.54798 r4 2.57076 0.00002 -0.00005 0.00002 -0.00002 2.57073 r5 2.65274 -0.00005 0.00001 -0.00009 -0.00008 2.65266 r6 2.81606 0.00001 -0.00029 0.00039 0.00011 2.81616 r7 3.66068 -0.00001 0.00006 0.00007 0.00013 3.66081 r8 3.56347 0.00002 -0.00007 0.00005 -0.00002 3.56345 r9 3.55111 0.00001 -0.00003 -0.00001 -0.00004 3.55107 r10 3.56096 -0.00002 -0.00002 -0.00004 -0.00006 3.56090 r11 3.68464 0.00004 -0.00010 0.00007 -0.00003 3.68461 r12 3.54851 -0.00001 0.00002 -0.00003 -0.00001 3.54850 r13 3.55897 -0.00001 0.00002 -0.00007 -0.00005 3.55892 r14 3.55505 0.00004 -0.00002 -0.00003 -0.00005 3.55500 r15 2.82411 0.00001 -0.00001 0.00003 0.00001 2.82412 r16 2.01974 -0.00002 0.00001 -0.00008 -0.00007 2.01967 r17 2.01963 0.00000 0.00000 -0.00001 -0.00002 2.01961 r18 2.02108 0.00000 0.00001 0.00001 0.00002 2.02110 r19 2.01752 0.00000 0.00000 -0.00001 0.00000 2.01751 r20 2.06717 0.00003 -0.00003 0.00013 0.00010 2.06727 r21 2.05658 0.00000 0.00001 0.00000 0.00001 2.05659 r22 2.05349 0.00001 -0.00001 0.00003 0.00002 2.05350 r23 2.05654 0.00001 -0.00001 0.00001 0.00000 2.05654 r24 2.05696 0.00000 -0.00001 0.00001 0.00001 2.05697 r25 2.05645 0.00000 0.00000 0.00003 0.00003 2.05648 r26 2.05050 -0.00001 0.00004 -0.00011 -0.00008 2.05043 r27 2.05707 0.00000 0.00000 -0.00001 -0.00001 2.05706 r28 2.05358 -0.00002 -0.00001 -0.00003 -0.00004 2.05354 r29 2.05579 0.00002 0.00000 0.00007 0.00008 2.05587 r30 2.05705 0.00000 0.00000 0.00000 0.00000 2.05705 r31 2.05217 -0.00001 0.00000 -0.00002 -0.00002 2.05215 r32 2.05453 0.00000 0.00002 -0.00001 0.00001 2.05453 r33 2.05681 0.00000 0.00000 -0.00001 0.00000 2.05681 r34 2.05652 0.00000 0.00000 0.00002 0.00002 2.05654 r35 2.05438 -0.00001 -0.00001 -0.00007 -0.00008 2.05430 r36 2.05469 -0.00003 0.00004 -0.00012 -0.00008 2.05460 r37 2.05305 0.00001 -0.00007 0.00019 0.00011 2.05316 r38 2.05714 -0.00001 0.00006 -0.00009 -0.00003 2.05712 r39 2.04002 0.00000 -0.00003 0.00001 -0.00002 2.04001 r40 2.03912 0.00001 0.00004 0.00005 0.00009 2.03921 r41 2.03676 -0.00002 -0.00001 -0.00007 -0.00007 2.03669 a1 2.11912 0.00006 0.00002 0.00001 0.00003 2.11916 a2 2.08653 0.00013 -0.00001 0.00003 0.00002 2.08655 a3 2.12069 0.00009 0.00002 -0.00004 -0.00002 2.12067 a4 2.10723 -0.00008 -0.00002 -0.00003 -0.00005 2.10718 a5 2.11997 0.00013 0.00014 0.00013 0.00027 2.12023 a6 2.01650 -0.00011 0.00019 -0.00060 -0.00041 2.01609 a7 1.89131 -0.00005 0.00035 -0.00014 0.00021 1.89152 a8 1.87277 0.00001 -0.00026 0.00078 0.00052 1.87329 a9 1.96639 0.00000 -0.00010 -0.00037 -0.00047 1.96592 a10 1.90241 0.00021 0.00009 0.00042 0.00051 1.90292 a11 1.91531 -0.00002 -0.00031 0.00000 -0.00031 1.91500 a12 1.87325 -0.00002 0.00014 0.00038 0.00052 1.87377 a13 1.92947 0.00016 0.00005 -0.00010 -0.00005 1.92942 a14 2.11054 0.00003 0.00010 0.00018 0.00028 2.11082 a15 2.07647 -0.00004 0.00001 -0.00013 -0.00012 2.07636 a16 2.12543 -0.00001 -0.00002 -0.00002 -0.00004 2.12539 a17 2.03425 0.00000 -0.00003 -0.00001 -0.00004 2.03422 a18 2.07494 -0.00001 0.00002 -0.00002 0.00001 2.07495 a19 1.87028 -0.00005 0.00003 -0.00035 -0.00032 1.86996 a20 1.91327 0.00001 -0.00013 0.00006 -0.00007 1.91320 a21 1.97888 0.00003 0.00005 0.00016 0.00022 1.97909 a22 1.94481 0.00001 0.00005 -0.00011 -0.00006 1.94475 a23 1.91210 0.00001 0.00018 -0.00009 0.00010 1.91220 a24 1.94695 -0.00002 -0.00009 -0.00044 -0.00053 1.94642 a25 1.97804 0.00002 -0.00011 0.00055 0.00044 1.97848 a26 1.90506 0.00000 0.00002 0.00016 0.00018 1.90524 a27 1.96476 0.00003 0.00010 -0.00005 0.00005 1.96481 a28 1.97886 -0.00007 -0.00018 -0.00014 -0.00031 1.97855 a29 1.90344 -0.00002 0.00010 -0.00032 -0.00022 1.90322 a30 1.97437 0.00002 0.00007 0.00007 0.00014 1.97451 a31 1.95693 -0.00002 -0.00013 0.00016 0.00003 1.95696 a32 1.91473 -0.00001 -0.00005 -0.00013 -0.00018 1.91455 a33 1.95622 0.00001 -0.00002 -0.00008 -0.00010 1.95612 a34 1.96541 -0.00004 0.00008 0.00015 0.00023 1.96564 a35 1.95931 -0.00009 -0.00010 -0.00023 -0.00033 1.95898 a36 1.96902 0.00019 -0.00011 0.00144 0.00133 1.97035 a37 1.90837 -0.00005 0.00019 -0.00118 -0.00099 1.90738 a38 1.90490 0.00004 -0.00003 0.00008 0.00004 1.90495 a39 1.90337 0.00002 0.00007 0.00010 0.00017 1.90354 a40 1.89964 -0.00004 -0.00001 -0.00020 -0.00020 1.89944 d1 -0.00373 0.00032 -0.00004 0.00022 0.00018 -0.00355 d2 0.00445 0.00024 0.00005 0.00016 0.00021 0.00466 d3 -0.00959 0.00020 -0.00006 0.00057 0.00052 -0.00907 d4 3.10048 -0.00002 -0.00002 -0.00025 -0.00028 3.10021 d6 5.71094 -0.00017 0.00195 -0.00239 -0.00044 5.71050 d7 3.66690 0.00003 0.00165 -0.00179 -0.00014 3.66676 d8 1.54438 -0.00007 0.00174 -0.00209 -0.00035 1.54403 d10 3.16722 -0.00007 -0.00214 0.00002 -0.00212 3.16510 d11 1.09501 -0.00003 -0.00191 0.00008 -0.00183 1.09318 d12 5.30391 -0.00036 -0.00178 -0.00156 -0.00334 5.30056 d13 3.12335 0.00002 0.00110 0.00033 0.00143 3.12478 d14 3.13760 0.00007 0.00014 -0.00005 0.00009 3.13769 d15 3.13532 -0.00004 -0.00004 -0.00006 -0.00010 3.13521 d16 3.14729 0.00004 -0.00001 0.00039 0.00037 3.14766 d17 3.15032 0.00006 -0.00006 0.00004 -0.00002 3.15030 d18 6.61719 0.00020 -0.00053 0.00092 0.00038 6.61758 d19 3.27915 -0.00003 -0.00338 -0.00167 -0.00505 3.27411 d20 1.19111 -0.00003 -0.00323 -0.00180 -0.00503 1.18608 d21 5.34632 -0.00005 -0.00334 -0.00182 -0.00516 5.34116 d22 3.04777 0.00000 0.00351 0.00502 0.00853 3.05630 d23 0.98211 0.00001 0.00339 0.00542 0.00881 0.99092 d24 5.13665 0.00001 0.00357 0.00536 0.00893 5.14558 d25 3.11968 -0.00002 0.00205 -0.00222 -0.00018 3.11950 d26 1.04823 0.00000 0.00192 -0.00218 -0.00027 1.04796 d27 5.19386 -0.00001 0.00197 -0.00203 -0.00006 5.19380 d28 3.21986 0.00000 0.00122 -0.00075 0.00048 3.22034 d29 1.14089 0.00001 0.00109 -0.00052 0.00057 1.14147 d30 5.28782 0.00001 0.00118 -0.00082 0.00035 5.28818 d31 3.06897 0.00001 0.00089 -0.00071 0.00018 3.06915 d32 0.99694 0.00000 0.00098 -0.00061 0.00037 0.99731 d33 5.14733 0.00002 0.00090 -0.00060 0.00030 5.14763 d34 1.11923 -0.00007 0.00186 -0.00458 -0.00272 1.11651 d35 -1.01887 -0.00008 0.00197 -0.00533 -0.00337 -1.02224 d36 3.18741 -0.00005 0.00185 -0.00536 -0.00351 3.18390 d37 -1.91491 -0.00002 -0.00833 -0.00187 -0.01019 -1.92511 d38 2.25902 0.00001 -0.00834 -0.00193 -0.01026 2.24876 d39 0.17637 -0.00002 -0.00862 -0.00191 -0.01053 0.16584 d5 8.62288 -0.00014 -0.00017 -0.00015 -0.00032 8.62255 d9 4.71239 -0.00851 0.00000 0.00000 0.00000 4.71239 Item Value Threshold Converged? Maximum Force 0.000359 0.002500 YES RMS Force 0.000076 0.001667 YES Maximum Displacement 0.010532 0.010000 NO RMS Displacement 0.002394 0.006667 YES Predicted change in Energy=-1.948897D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.363007( 1) 3 3 N 2 1.344896( 2) 1 121.419( 42) 4 4 C 3 1.348332( 3) 2 119.551( 43) 1 -0.204( 82) 0 5 5 C 4 1.360374( 4) 3 121.505( 44) 2 0.267( 83) 0 6 6 C 1 1.403725( 5) 2 120.733( 45) 3 -0.520( 84) 0 7 7 C 6 1.490249( 6) 1 121.480( 46) 2 177.629( 85) 0 8 8 Si 7 1.937216( 7) 6 115.514( 47) 1 494.036( 86) 0 9 9 C 8 1.885697( 8) 7 108.376( 48) 6 327.187( 87) 0 10 10 C 8 1.879143( 9) 7 107.332( 49) 6 210.090( 88) 0 11 11 C 8 1.884347( 10) 7 112.639( 50) 6 88.467( 89) 0 12 12 Si 7 1.949809( 11) 6 109.029( 51) 1 270.000( 90) 0 13 13 C 12 1.877785( 12) 7 109.722( 52) 6 181.347( 91) 0 14 14 C 12 1.883299( 13) 7 107.359( 53) 6 62.635( 92) 0 15 15 C 12 1.881224( 14) 7 110.547( 54) 6 303.700( 93) 0 16 16 C 3 1.494460( 15) 2 120.941( 55) 1 179.037( 94) 0 17 17 H 1 1.068764( 16) 2 118.967( 56) 3 179.777( 95) 0 18 18 H 2 1.068734( 17) 1 121.776( 57) 6 179.635( 96) 0 19 19 H 4 1.069519( 18) 3 116.552( 58) 2 180.348( 97) 0 20 20 H 5 1.067622( 19) 4 118.886( 59) 3 180.499( 98) 0 21 21 H 7 1.093951( 20) 6 107.141( 60) 1 379.159( 99) 0 22 22 H 9 1.088302( 21) 8 109.618( 61) 7 187.592(100) 0 23 23 H 9 1.086666( 22) 8 113.394( 62) 7 67.957(101) 0 24 24 H 9 1.088274( 23) 8 111.426( 63) 7 306.026(102) 0 25 25 H 10 1.088500( 24) 8 109.561( 64) 7 175.113(103) 0 26 26 H 10 1.088243( 25) 8 111.522( 65) 7 56.775(104) 0 27 27 H 10 1.085039( 26) 8 113.359( 66) 7 294.820(105) 0 28 28 H 11 1.088551( 27) 8 109.162( 67) 7 178.734(106) 0 29 29 H 11 1.086687( 28) 8 112.575( 68) 7 60.044(107) 0 30 30 H 11 1.087917( 29) 8 113.362( 69) 7 297.583(108) 0 31 31 H 13 1.088542( 30) 12 109.047( 70) 7 184.512(109) 0 32 32 H 13 1.085950( 31) 12 113.131( 71) 7 65.401(110) 0 33 33 H 13 1.087213( 32) 12 112.126( 72) 7 302.990(111) 0 34 34 H 14 1.088416( 33) 12 109.696( 73) 7 175.850(112) 0 35 35 H 14 1.088275( 34) 12 112.077( 74) 7 57.141(113) 0 36 36 H 14 1.087091( 35) 12 112.623( 75) 7 294.938(114) 0 37 37 H 15 1.087248( 36) 12 112.241( 76) 7 63.971(115) 0 38 38 H 15 1.086487( 37) 12 112.893( 77) 7 -58.570(116) 0 39 39 H 15 1.088578( 38) 12 109.285( 78) 7 182.424(117) 0 40 40 H 16 1.079525( 39) 3 109.145( 79) 2 -110.301(118) 0 41 41 H 16 1.079104( 40) 3 109.065( 80) 2 128.845(119) 0 42 42 H 16 1.077769( 41) 3 108.830( 81) 2 9.502(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.363007 3 7 0 1.147709 0.000000 2.064085 4 6 0 2.326631 -0.004166 1.409774 5 6 0 2.385382 -0.002991 0.050670 6 6 0 1.206539 0.010946 -0.717348 7 6 0 1.227021 -0.041454 -2.206535 8 14 0 2.415115 1.221980 -3.069655 9 6 0 2.479907 2.788398 -2.021804 10 6 0 1.662696 1.648125 -4.738021 11 6 0 4.158525 0.542511 -3.292377 12 14 0 1.291439 -1.905056 -2.776265 13 6 0 1.359456 -1.992607 -4.650775 14 6 0 -0.288080 -2.732729 -2.170548 15 6 0 2.774901 -2.777025 -2.015992 16 6 0 1.135343 0.021548 3.558338 17 1 0 -0.935057 -0.003646 -0.517602 18 1 0 -0.908546 -0.002447 1.925796 19 1 0 3.208905 -0.009772 2.014282 20 1 0 3.341500 -0.014567 -0.424222 21 1 0 0.234172 0.259627 -2.553420 22 1 0 3.032999 3.560681 -2.552906 23 1 0 2.970668 2.645965 -1.062789 24 1 0 1.482893 3.181014 -1.831660 25 1 0 2.257290 2.422824 -5.218782 26 1 0 0.653094 2.040270 -4.632194 27 1 0 1.622262 0.804932 -5.419711 28 1 0 4.769696 1.286313 -3.800483 29 1 0 4.180948 -0.357333 -3.901199 30 1 0 4.656838 0.316470 -2.352082 31 1 0 1.314136 -3.035449 -4.959565 32 1 0 2.272916 -1.575766 -5.064442 33 1 0 0.518162 -1.484161 -5.115251 34 1 0 -0.326263 -3.758793 -2.531636 35 1 0 -1.180350 -2.231650 -2.540838 36 1 0 -0.348888 -2.774448 -1.085961 37 1 0 2.710544 -2.829146 -0.931903 38 1 0 3.719877 -2.308521 -2.276714 39 1 0 2.815405 -3.801850 -2.380817 40 1 0 1.494590 0.979929 3.901588 41 1 0 1.765119 -0.773148 3.927535 42 1 0 0.124971 -0.133115 3.900116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363007 0.000000 3 N 2.361712 1.344896 0.000000 4 C 2.720421 2.327105 1.348332 0.000000 5 C 2.385922 2.722551 2.363405 1.360374 0.000000 6 C 1.403725 2.404939 2.782076 2.404055 1.407024 7 C 2.525093 3.774775 4.271557 3.779976 2.537371 8 Si 4.092529 5.193698 5.427231 4.645056 3.352292 9 C 4.244148 5.038060 5.122929 4.426921 3.477921 10 C 5.284857 6.534785 7.017847 6.400488 5.116641 11 C 5.331735 6.265800 6.168551 5.075915 3.823293 12 Si 3.606203 4.736098 5.203738 4.712529 3.578565 13 C 5.239114 6.479520 7.007472 6.451323 5.207176 14 C 3.501725 4.476249 5.240364 5.205811 4.419579 15 C 4.413181 5.179728 5.196793 4.430075 3.481104 16 C 3.735136 2.471629 1.494460 2.456859 3.723834 17 H 1.068764 2.100246 3.317082 3.788586 3.368716 18 H 2.129355 1.068734 2.060901 3.276072 3.790258 19 H 3.788734 3.274344 2.061822 1.069519 2.129322 20 H 3.368353 3.789462 3.317319 2.096093 1.067622 21 H 2.577246 3.932003 4.714161 4.489419 3.387914 22 H 5.328683 6.100157 6.127755 5.376795 4.460692 23 H 4.117708 4.659451 4.483487 3.681242 2.932459 24 H 3.958889 4.745916 5.040637 4.622138 3.807301 25 H 6.180705 7.367861 7.755088 7.059238 5.802422 26 H 5.103573 6.366449 7.017656 6.594378 5.394901 27 H 5.714273 7.020321 7.541904 6.913222 5.582128 28 H 6.232838 7.146064 7.011886 5.897514 4.709420 29 H 5.729518 6.732004 6.701705 5.636458 4.355099 30 H 5.226718 5.965583 5.649484 4.436691 3.321864 31 H 5.961392 7.135532 7.653320 7.126170 5.953640 32 H 5.770421 6.997235 7.386815 6.662453 5.352630 33 H 5.351357 6.666262 7.358120 6.930865 5.689211 34 H 4.543584 5.422474 6.117334 6.055558 5.303525 35 H 3.581808 4.649031 5.621871 5.733056 4.939361 36 H 2.999766 3.717086 4.456473 4.589287 4.055754 37 H 4.027351 4.540675 4.407092 3.689356 3.009706 38 H 4.934591 5.693358 5.548681 4.565236 3.537381 39 H 5.296117 6.032975 6.082140 5.387938 4.530825 40 H 4.291439 3.104586 2.111162 2.805330 4.072986 41 H 4.374807 3.207836 2.109834 2.691793 4.000994 42 H 3.904387 2.543670 2.105878 3.326521 4.465941 6 7 8 9 10 6 C 0.000000 7 C 1.490249 0.000000 8 Si 2.908712 1.937216 0.000000 9 C 3.322245 3.100307 1.885697 0.000000 10 C 4.365117 3.074559 1.879143 3.057105 0.000000 11 C 3.953171 3.180217 1.884347 3.078330 3.088920 12 Si 2.813790 1.949809 3.335728 4.900018 4.075710 13 C 4.416951 3.130311 3.734692 5.570000 3.654381 14 C 3.445785 3.088655 4.873949 6.177922 5.439607 15 C 3.452394 3.148903 4.151108 5.573238 5.313040 16 C 4.276292 5.765946 6.856321 6.371915 8.470740 17 H 2.150940 2.743812 4.386204 4.660484 5.223850 18 H 3.385258 4.651701 6.123762 5.903725 7.330902 19 H 3.386990 4.663064 5.290910 4.964996 7.122709 20 H 2.155141 2.765571 3.063585 3.339344 4.918515 21 H 2.092487 1.093951 2.439084 3.423539 2.956533 22 H 4.393842 4.044367 2.473526 1.088302 3.210970 23 H 3.189796 3.401569 2.522673 1.086666 4.026636 24 H 3.371556 3.254274 2.497896 1.088274 3.290747 25 H 5.213841 4.025885 2.466917 3.225503 1.088500 26 H 4.444151 3.247582 2.493159 3.272778 1.088243 27 H 4.787009 3.346205 2.515017 4.026842 1.085039 28 H 4.881431 4.105384 2.466232 3.265439 3.265476 29 H 4.372602 3.420139 2.510750 4.039962 3.326218 30 H 3.830178 3.451512 2.521940 3.310368 4.053503 31 H 5.223841 4.068264 4.786399 6.626209 4.701748 32 H 4.748900 3.408174 3.439009 5.324135 3.297331 33 H 4.695824 3.323329 3.886656 5.627843 3.356111 34 H 4.455565 4.041905 5.710754 7.141444 6.169186 35 H 3.748546 3.271721 5.013439 6.234401 5.288022 36 H 3.211487 3.347899 5.248446 6.310557 6.078088 37 H 3.220899 3.405401 4.590085 5.726943 5.969127 38 H 3.758779 3.370290 3.846504 5.251769 5.093630 39 H 4.460156 4.085819 5.086610 6.608541 6.048750 40 H 4.728263 6.198708 7.035921 6.271203 8.667040 41 H 4.743601 6.200947 7.305046 6.970665 8.998051 42 H 4.744630 6.205973 7.460479 7.010713 8.952922 11 12 13 14 15 11 C 0.000000 12 Si 3.804884 0.000000 13 C 4.013335 1.877785 0.000000 14 C 5.635423 1.883299 3.068172 0.000000 15 C 3.816136 1.881224 3.092066 3.067197 0.000000 16 C 7.506219 6.622943 8.455565 6.514009 6.449289 17 H 5.825997 3.697865 5.128731 3.255565 4.868325 18 H 7.293936 5.528945 7.235734 4.961799 6.066610 19 H 5.419172 5.497101 7.195490 6.095589 4.908071 20 H 3.033839 3.648124 5.069999 4.859209 3.238201 21 H 4.003327 2.419365 3.276846 3.061623 3.995672 22 H 3.304992 5.740836 6.167723 7.126203 6.365643 23 H 3.287337 5.144667 6.081611 6.385680 5.509604 24 H 4.031674 5.176586 5.893132 6.182520 6.099303 25 H 3.295650 5.062539 4.541451 6.507716 6.128965 26 H 4.040599 4.406535 4.094313 5.452250 5.878172 27 H 3.320700 3.800169 2.913170 5.169286 5.073884 28 H 1.088551 4.830334 4.806667 6.662618 4.865627 29 H 1.086687 3.465572 3.346162 5.348819 3.374297 30 H 1.087917 4.054752 4.635574 5.812295 3.636531 31 H 4.865374 2.458679 1.088542 3.230689 3.296246 32 H 3.344075 2.511471 1.085950 4.033843 3.314824 33 H 4.547803 2.499192 1.087213 3.298518 4.045957 34 H 6.260452 2.472477 3.232925 1.088416 3.293474 35 H 6.063363 2.504362 3.310527 1.088275 4.027022 36 H 6.015584 2.510705 4.029591 1.087091 3.259297 37 H 4.363090 2.503892 4.044161 3.245810 1.087248 38 H 3.058164 2.511902 3.362670 4.031742 1.086487 39 H 4.637713 2.465093 3.247438 3.289202 1.088578 40 H 7.683815 7.277234 9.055227 7.337069 7.125423 41 H 7.719228 6.815169 8.674044 6.726233 6.353008 42 H 8.273934 7.005318 8.837386 6.616764 7.000909 16 17 18 19 20 16 C 0.000000 17 H 4.571704 0.000000 18 H 2.615961 2.443541 0.000000 19 H 2.585488 4.856222 4.118408 0.000000 20 H 4.552935 4.277590 4.856502 2.442111 0.000000 21 H 6.182426 2.362407 4.630104 5.457612 3.776792 22 H 7.312583 5.708972 6.949132 5.799853 4.172393 23 H 5.622348 4.751037 5.567228 4.071617 2.761107 24 H 6.257403 4.208954 5.474658 5.286918 3.955634 25 H 9.168573 6.178991 8.182264 7.690274 5.486729 26 H 8.449416 4.861038 7.044050 7.410162 5.399714 27 H 9.025306 5.587876 7.811102 7.644961 5.346239 28 H 8.304240 6.707124 8.166615 6.158522 3.889881 29 H 8.066224 6.143886 7.744854 6.004880 3.593263 30 H 6.886289 5.893817 7.026766 4.611733 2.357190 31 H 9.051623 5.829386 7.845228 7.834502 5.814230 32 H 8.842954 5.782423 7.839672 7.310045 5.011074 33 H 8.824921 5.044021 7.335347 7.761712 5.668924 34 H 7.315399 4.304427 5.858147 6.871532 5.649152 35 H 6.902122 3.019545 4.999404 6.704583 5.462843 36 H 5.620503 2.888593 4.131330 5.469263 4.655513 37 H 5.547069 4.630928 5.408741 4.108192 2.928772 38 H 6.793885 5.484099 6.663435 4.894690 2.972730 39 H 7.260478 5.653661 6.844719 5.818212 4.295178 40 H 1.079525 5.138077 3.262496 2.735015 4.807570 41 H 1.079104 5.257597 3.427743 2.515511 4.690225 42 H 1.077769 4.544958 2.232301 3.616937 5.390733 21 22 23 24 25 21 H 0.000000 22 H 4.327862 0.000000 23 H 3.924920 1.749583 0.000000 24 H 3.258027 1.751334 1.758099 0.000000 25 H 3.984542 3.000556 4.222673 3.556281 0.000000 26 H 2.769023 3.506998 4.298681 3.135738 1.750393 27 H 3.231064 4.219348 4.918370 4.305729 1.749631 28 H 4.814585 3.121749 3.546847 4.274252 3.100873 29 H 4.215945 4.299595 4.305944 4.907382 3.628465 30 H 4.427611 3.633467 3.151506 4.307015 4.290981 31 H 4.220590 7.228791 7.085719 6.961083 5.545221 32 H 3.718922 5.767896 5.858591 5.805340 4.001598 33 H 3.111981 6.191967 6.284518 5.785891 4.277829 34 H 4.057372 8.053558 7.351747 7.205826 7.218579 35 H 2.864872 7.162650 6.573180 6.073938 6.375961 36 H 3.420381 7.329594 6.356167 6.275270 7.133302 37 H 4.278114 6.600115 5.482849 6.199896 6.794554 38 H 4.338444 5.915709 5.155759 5.944507 5.760256 39 H 4.815408 7.367756 6.582979 7.130046 6.863826 40 H 6.616239 7.119514 5.440544 6.141257 9.265247 41 H 6.738933 7.898463 6.168227 6.991665 9.701113 42 H 6.466398 7.983874 6.360165 6.758746 9.707415 26 27 28 29 30 26 H 0.000000 27 H 1.756567 0.000000 28 H 4.266920 3.572110 0.000000 29 H 4.327656 3.194310 1.748811 0.000000 30 H 4.919386 4.342533 1.746767 1.755063 0.000000 31 H 5.129042 3.880103 5.653493 4.063379 5.404441 32 H 3.985772 2.493449 4.002873 2.545250 4.076829 33 H 3.559940 2.559625 5.242107 4.019909 5.292070 34 H 6.245048 5.741542 7.282298 5.810386 6.439821 35 H 5.097508 5.036206 7.026081 5.840134 6.371915 36 H 6.063105 5.956406 7.075189 5.855546 6.017817 37 H 6.452633 5.876334 5.422717 4.133844 3.962306 38 H 5.819401 4.896122 4.043120 2.580440 2.788217 39 H 6.623795 5.646318 5.632415 4.005117 4.511348 40 H 8.640479 9.323815 8.375087 8.359921 7.039061 41 H 9.078595 9.480599 8.543484 8.203549 6.998778 42 H 8.820591 9.485831 9.104255 8.795553 7.734980 31 32 33 34 35 31 H 0.000000 32 H 1.749552 0.000000 33 H 1.750516 1.757878 0.000000 34 H 3.018108 4.235144 3.544301 0.000000 35 H 3.566342 4.327102 3.173529 1.749776 0.000000 36 H 4.223574 4.913146 4.318772 1.749121 1.761427 37 H 4.267854 4.340549 4.910797 3.556063 4.252615 38 H 3.676099 3.225221 4.357504 4.305755 4.907943 39 H 3.080767 3.528681 4.257480 3.145581 4.296184 40 H 9.730152 9.355590 9.398326 8.194960 7.679479 41 H 9.181609 9.041997 9.156005 7.416796 7.255541 42 H 9.398489 9.330499 9.124514 7.397066 6.898811 36 37 38 39 40 36 H 0.000000 37 H 3.063796 0.000000 38 H 4.264954 1.760205 0.000000 39 H 3.570008 1.748285 1.748982 0.000000 40 H 6.509179 6.272976 7.344197 8.004909 0.000000 41 H 5.797360 5.360513 6.683649 7.076118 1.774018 42 H 5.662345 6.107551 7.470541 7.755525 1.764859 41 42 41 H 0.000000 42 H 1.760818 0.000000 Interatomic angles: C1-C2-N3=121.4187 C2-N3-C4=119.5505 N3-C4-C5=121.5055 C2-C1-C6=120.7326 C1-C6-C7=121.4804 C6-C7-Si8=115.5136 C7-Si8-C9=108.3761 C7-Si8-C10=107.3318 C9-Si8-C10=108.5863 C7-Si8-C11=112.6388 C9-Si8-C11=109.4766 C10-Si8-C11=110.3217 C6-C7-Si12=109.0293 Si8-C7-Si12=118.223 C7-Si12-C13=109.7215 C7-Si12-C14=107.3593 C13-Si12-C14=109.3267 C7-Si12-C15=110.5474 C13-Si12-C15=110.6867 C14-Si12-C15=109.128 C2-N3-C16=120.941 C4-N3-C16=119.5042 C2-C1-H17=118.9666 C6-C1-H17=120.3002 C1-C2-H18=121.7756 N3-C2-H18=116.8055 N3-C4-H19=116.5521 C5-C4-H19=121.9424 C4-C5-H20=118.8858 C6-C7-H21=107.1406 Si8-C7-H21=103.6412 Si12-C7-H21=101.5595 Si8-C9-H22=109.6184 Si8-C9-H23=113.3935 H22-C9-H23=107.1081 Si8-C9-H24=111.4258 H22-C9-H24=107.1487 H23-C9-H24=107.8689 Si8-C10-H25=109.561 Si8-C10-H26=111.5215 H25-C10-H26=107.0534 Si8-C10-H27=113.3586 H25-C10-H27=107.2143 H26-C10-H27=107.8516 Si8-C11-H28=109.1623 Si8-C11-H29=112.5754 H28-C11-H29=107.0205 Si8-C11-H30=113.3625 H28-C11-H30=106.7524 H29-C11-H30=107.6217 Si12-C13-H31=109.0467 Si12-C13-H32=113.131 H31-C13-H32=107.1393 Si12-C13-H33=112.1256 H31-C13-H33=107.1347 H32-C13-H33=107.9778 Si12-C14-H34=109.6957 Si12-C14-H35=112.0773 H34-C14-H35=107.0025 Si12-C14-H36=112.6229 H34-C14-H36=107.0288 H35-C14-H36=108.1363 Si12-C15-H37=112.2412 Si12-C15-H38=112.8926 H37-C15-H38=108.1451 Si12-C15-H39=109.2849 H37-C15-H39=106.932 H38-C15-H39=107.0479 N3-C16-H40=109.1454 N3-C16-H41=109.0649 H40-C16-H41=110.5361 N3-C16-H42=108.8299 H40-C16-H42=109.788 H41-C16-H42=109.4472 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.737248 0.342951 -1.339006 2 6 0 3.080584 0.286458 -1.115298 3 7 0 3.579270 -0.176366 0.044810 4 6 0 2.736797 -0.590955 1.012464 5 6 0 1.387494 -0.557915 0.842447 6 6 0 0.828389 -0.093441 -0.362286 7 6 0 -0.644010 0.009006 -0.568172 8 14 0 -1.663024 -1.572800 -0.107403 9 6 0 -0.603101 -3.089501 -0.470770 10 6 0 -3.170909 -1.613423 -1.228033 11 6 0 -2.191107 -1.594032 1.701309 12 14 0 -1.261578 1.731923 0.104081 13 6 0 -3.122556 1.864887 -0.108426 14 6 0 -0.420092 3.069298 -0.920685 15 6 0 -0.781981 1.946237 1.910475 16 6 0 5.054553 -0.253555 0.270624 17 1 0 1.383677 0.721173 -2.273988 18 1 0 3.787399 0.608771 -1.849274 19 1 0 3.184639 -0.944273 1.917160 20 1 0 0.758998 -0.888881 1.639486 21 1 0 -0.812245 0.120152 -1.643380 22 1 0 -1.200438 -3.990810 -0.347350 23 1 0 0.256397 -3.182991 0.187534 24 1 0 -0.239136 -3.083701 -1.496360 25 1 0 -3.725525 -2.534738 -1.059478 26 1 0 -2.887947 -1.598936 -2.278745 27 1 0 -3.856468 -0.790016 -1.056802 28 1 0 -2.776202 -2.491901 1.892194 29 1 0 -2.816758 -0.745004 1.963229 30 1 0 -1.353356 -1.612271 2.395141 31 1 0 -3.444629 2.859340 0.195312 32 1 0 -3.673159 1.151262 0.497266 33 1 0 -3.427037 1.731835 -1.143616 34 1 0 -0.794497 4.047703 -0.625399 35 1 0 -0.623386 2.958422 -1.984039 36 1 0 0.658015 3.085912 -0.782214 37 1 0 0.295979 1.973834 2.049581 38 1 0 -1.185870 1.166578 2.550364 39 1 0 -1.173219 2.893912 2.276327 40 1 0 5.355944 -1.289965 0.290433 41 1 0 5.293612 0.228140 1.206191 42 1 0 5.556907 0.257187 -0.534588 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5608328 0.3069024 0.2442160 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1428.3846300651 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -1133.68013337 A.U. after 8 cycles Convg = 0.5641D-08 -V/T = 2.0050 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000085932 0.003592722 -0.000136461 2 6 0.000011367 0.000016359 0.000011789 3 7 0.000007185 -0.000006987 -0.000004035 4 6 0.000000101 0.000010654 0.000002280 5 6 0.000007917 -0.000076084 0.000014184 6 6 0.001072956 -0.005310831 0.000201886 7 6 -0.003496000 0.001634405 -0.000056695 8 14 0.000034469 -0.000036087 -0.000024269 9 6 0.000007884 -0.000010424 0.000025522 10 6 -0.000017636 -0.000021068 -0.000000176 11 6 0.000008586 0.000006251 -0.000009158 12 14 0.002512606 0.000174517 -0.000061244 13 6 -0.000043779 -0.000000525 -0.000007746 14 6 0.000038064 -0.000018242 0.000036939 15 6 0.000033943 -0.000036731 -0.000049436 16 6 -0.000002459 0.000009431 0.000003310 17 1 -0.000008032 0.000035082 -0.000002544 18 1 -0.000002555 -0.000006878 -0.000002596 19 1 -0.000001108 0.000007300 -0.000001403 20 1 -0.000000828 -0.000021865 0.000005830 21 1 -0.000000489 0.000066785 -0.000008951 22 1 0.000001377 -0.000001155 -0.000003750 23 1 -0.000020042 0.000015360 0.000003160 24 1 -0.000004374 0.000003324 -0.000011616 25 1 -0.000003496 0.000008449 0.000007915 26 1 -0.000002868 -0.000007494 0.000001619 27 1 0.000003580 0.000009435 -0.000008317 28 1 -0.000002087 0.000006484 0.000007193 29 1 -0.000000154 0.000004416 0.000000099 30 1 0.000000133 0.000010559 -0.000008644 31 1 -0.000002792 -0.000001243 -0.000005940 32 1 0.000001471 0.000000600 0.000005592 33 1 0.000000030 -0.000000650 -0.000007011 34 1 -0.000000918 -0.000001903 0.000005763 35 1 0.000014829 0.000005905 -0.000003294 36 1 0.000005200 0.000010420 0.000020540 37 1 0.000007452 0.000015957 0.000023337 38 1 -0.000071946 -0.000048561 -0.000006803 39 1 0.000009350 -0.000037432 0.000040340 40 1 0.000002829 -0.000001794 0.000004636 41 1 -0.000011305 -0.000001551 -0.000009451 42 1 -0.000002529 0.000003089 0.000007606 ------------------------------------------------------------------- Cartesian Forces: Max 0.005310831 RMS 0.000710562 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000032( 1) 3 N 2 0.000012( 2) 1 0.000156( 42) 4 C 3 -0.000005( 3) 2 0.000083( 43) 1 -0.000436( 82) 0 5 C 4 -0.000020( 4) 3 0.000031( 44) 2 -0.000213( 83) 0 6 C 1 -0.000009( 5) 2 0.000137( 45) 3 -0.000479( 84) 0 7 C 6 0.000020( 6) 1 -0.000044( 46) 2 -0.000183( 85) 0 8 Si 7 0.000005( 7) 6 0.000049( 47) 1 -0.000198( 86) 0 9 C 8 0.000013( 8) 7 -0.000044( 48) 6 -0.000094( 87) 0 10 C 8 0.000005( 9) 7 -0.000065( 49) 6 0.000016( 88) 0 11 C 8 -0.000003( 10) 7 0.000128( 50) 6 -0.000012( 89) 0 12 Si 7 0.000026( 11) 6 -0.000011( 51) 1 -0.008457( 90) 0 13 C 12 0.000014( 12) 7 -0.000008( 52) 6 -0.000131( 91) 0 14 C 12 -0.000027( 13) 7 -0.000052( 53) 6 -0.000258( 92) 0 15 C 12 0.000036( 14) 7 0.000256( 54) 6 0.000095( 93) 0 16 C 3 0.000006( 15) 2 -0.000023( 55) 1 -0.000021( 94) 0 17 H 1 0.000008( 16) 2 -0.000003( 56) 3 0.000062( 95) 0 18 H 2 0.000001( 17) 1 -0.000007( 57) 6 0.000012( 96) 0 19 H 4 -0.000002( 18) 3 0.000001( 58) 2 -0.000013( 97) 0 20 H 5 -0.000003( 19) 4 -0.000010( 59) 3 0.000039( 98) 0 21 H 7 0.000022( 20) 6 0.000000( 60) 1 0.000126( 99) 0 22 H 9 0.000002( 21) 8 -0.000008( 61) 7 0.000000( 100) 0 23 H 9 -0.000008( 22) 8 0.000038( 62) 7 -0.000029( 101) 0 24 H 9 0.000003( 23) 8 -0.000011( 63) 7 -0.000021( 102) 0 25 H 10 0.000001( 24) 8 -0.000009( 64) 7 -0.000022( 103) 0 26 H 10 0.000000( 25) 8 -0.000004( 65) 7 -0.000015( 104) 0 27 H 10 -0.000002( 26) 8 0.000020( 66) 7 -0.000016( 105) 0 28 H 11 0.000000( 27) 8 -0.000011( 67) 7 0.000016( 106) 0 29 H 11 -0.000004( 28) 8 -0.000001( 68) 7 0.000004( 107) 0 30 H 11 -0.000010( 29) 8 0.000003( 69) 7 -0.000018( 108) 0 31 H 13 0.000003( 30) 12 0.000011( 70) 7 0.000006( 109) 0 32 H 13 -0.000001( 31) 12 -0.000012( 71) 7 0.000001( 110) 0 33 H 13 0.000003( 32) 12 0.000013( 72) 7 -0.000001( 111) 0 34 H 14 0.000000( 33) 12 0.000008( 73) 7 0.000009( 112) 0 35 H 14 -0.000008( 34) 12 -0.000029( 74) 7 -0.000002( 113) 0 36 H 14 0.000020( 35) 12 -0.000022( 75) 7 0.000013( 114) 0 37 H 15 0.000022( 36) 12 -0.000001( 76) 7 -0.000036( 115) 0 38 H 15 -0.000082( 37) 12 -0.000011( 77) 7 -0.000055( 116) 0 39 H 15 0.000022( 38) 12 0.000074( 78) 7 -0.000071( 117) 0 40 H 16 0.000001( 39) 3 0.000009( 79) 2 -0.000006( 118) 0 41 H 16 -0.000009( 40) 3 -0.000014( 80) 2 -0.000019( 119) 0 42 H 16 0.000004( 41) 3 0.000013( 81) 2 -0.000006( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.008456629 RMS 0.000776531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 8 out of a maximum of 130 on scan point 14 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 3 4 6 5 7 8 Trust test= 1.26D+00 RLast= 2.62D-02 DXMaxT set to 2.00D-01 Eigenvalues --- 0.00058 0.00362 0.00498 0.00634 0.00738 Eigenvalues --- 0.00870 0.01506 0.02273 0.03594 0.04117 Eigenvalues --- 0.05324 0.06899 0.07681 0.07750 0.07853 Eigenvalues --- 0.08003 0.08145 0.08223 0.08286 0.08502 Eigenvalues --- 0.09022 0.09083 0.09178 0.09356 0.10023 Eigenvalues --- 0.10530 0.10710 0.13064 0.13121 0.16065 Eigenvalues --- 0.17063 0.17772 0.17861 0.18325 0.18718 Eigenvalues --- 0.18807 0.19419 0.19642 0.19932 0.20138 Eigenvalues --- 0.20563 0.21133 0.21575 0.21798 0.22405 Eigenvalues --- 0.23098 0.24339 0.26381 0.28144 0.28578 Eigenvalues --- 0.29915 0.30131 0.30259 0.30684 0.31204 Eigenvalues --- 0.31462 0.31716 0.31978 0.32334 0.32571 Eigenvalues --- 0.33026 0.33131 0.33297 0.33685 0.33825 Eigenvalues --- 0.33992 0.34059 0.34210 0.34814 0.35098 Eigenvalues --- 0.35138 0.36017 0.36205 0.36408 0.37619 Eigenvalues --- 0.38104 0.38337 0.38368 0.38406 0.38418 Eigenvalues --- 0.38456 0.38504 0.38528 0.38585 0.38615 Eigenvalues --- 0.38677 0.38762 0.38991 0.39200 0.39289 Eigenvalues --- 0.39472 0.39563 0.39893 0.40302 0.40638 Eigenvalues --- 0.40816 0.41167 0.41247 0.41312 0.41612 Eigenvalues --- 0.42692 0.43799 0.44929 0.46746 0.47272 Eigenvalues --- 0.49214 0.50088 0.51844 0.54488 0.56261 Eigenvalues --- 0.58959 0.61761 0.67892 0.76334 0.83689 Eigenvalues --- 0.98533 2.14104 3.47347 24.156211000.00000 RFO step: Lambda=-5.17682818D-06. Quartic linear search produced a step of 0.16750. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57571 0.00003 0.00001 0.00009 0.00010 2.57581 r2 2.54149 0.00001 -0.00001 -0.00020 -0.00021 2.54128 r3 2.54798 0.00000 0.00001 0.00018 0.00019 2.54816 r4 2.57073 -0.00002 0.00000 -0.00014 -0.00014 2.57059 r5 2.65266 -0.00001 -0.00001 -0.00015 -0.00016 2.65249 r6 2.81616 0.00002 0.00002 -0.00046 -0.00044 2.81572 r7 3.66081 0.00000 0.00002 0.00001 0.00004 3.66084 r8 3.56345 0.00001 0.00000 -0.00015 -0.00015 3.56330 r9 3.55107 0.00000 -0.00001 -0.00005 -0.00006 3.55101 r10 3.56090 0.00000 -0.00001 0.00000 -0.00001 3.56089 r11 3.68461 0.00003 -0.00001 0.00004 0.00003 3.68464 r12 3.54850 0.00001 0.00000 0.00003 0.00003 3.54853 r13 3.55892 -0.00003 -0.00001 0.00006 0.00005 3.55897 r14 3.55500 0.00004 -0.00001 0.00005 0.00004 3.55504 r15 2.82412 0.00001 0.00000 0.00000 0.00000 2.82412 r16 2.01967 0.00001 -0.00001 0.00006 0.00005 2.01972 r17 2.01961 0.00000 0.00000 -0.00003 -0.00004 2.01958 r18 2.02110 0.00000 0.00000 0.00003 0.00004 2.02114 r19 2.01751 0.00000 0.00000 0.00002 0.00002 2.01753 r20 2.06727 0.00002 0.00002 0.00012 0.00013 2.06740 r21 2.05659 0.00000 0.00000 0.00005 0.00005 2.05664 r22 2.05350 -0.00001 0.00000 -0.00013 -0.00013 2.05337 r23 2.05654 0.00000 0.00000 0.00000 0.00000 2.05654 r24 2.05697 0.00000 0.00000 0.00000 0.00001 2.05697 r25 2.05648 0.00000 0.00000 -0.00001 -0.00001 2.05648 r26 2.05043 0.00000 -0.00001 0.00005 0.00004 2.05047 r27 2.05706 0.00000 0.00000 -0.00003 -0.00003 2.05703 r28 2.05354 0.00000 -0.00001 0.00008 0.00007 2.05361 r29 2.05587 -0.00001 0.00001 -0.00006 -0.00005 2.05582 r30 2.05705 0.00000 0.00000 -0.00001 -0.00001 2.05704 r31 2.05215 0.00000 0.00000 0.00007 0.00007 2.05222 r32 2.05453 0.00000 0.00000 0.00001 0.00002 2.05455 r33 2.05681 0.00000 0.00000 0.00002 0.00002 2.05683 r34 2.05654 -0.00001 0.00000 -0.00004 -0.00003 2.05651 r35 2.05430 0.00002 -0.00001 0.00002 0.00000 2.05431 r36 2.05460 0.00002 -0.00001 0.00020 0.00019 2.05479 r37 2.05316 -0.00008 0.00002 -0.00037 -0.00035 2.05281 r38 2.05712 0.00002 0.00000 0.00013 0.00013 2.05725 r39 2.04001 0.00000 0.00000 -0.00004 -0.00005 2.03996 r40 2.03921 -0.00001 0.00001 0.00007 0.00008 2.03929 r41 2.03669 0.00000 -0.00001 -0.00004 -0.00005 2.03664 a1 2.11916 0.00016 0.00001 0.00003 0.00003 2.11919 a2 2.08655 0.00008 0.00000 -0.00006 -0.00006 2.08649 a3 2.12067 0.00003 0.00000 0.00001 0.00001 2.12068 a4 2.10718 0.00014 -0.00001 0.00011 0.00010 2.10728 a5 2.12023 -0.00004 0.00004 0.00000 0.00004 2.12027 a6 2.01609 0.00005 -0.00007 0.00191 0.00185 2.01794 a7 1.89152 -0.00004 0.00004 0.00105 0.00109 1.89261 a8 1.87329 -0.00006 0.00009 -0.00083 -0.00074 1.87255 a9 1.96592 0.00013 -0.00008 -0.00037 -0.00045 1.96547 a10 1.90292 -0.00001 0.00009 -0.00003 0.00006 1.90298 a11 1.91500 -0.00001 -0.00005 -0.00082 -0.00087 1.91413 a12 1.87377 -0.00005 0.00009 0.00031 0.00040 1.87417 a13 1.92942 0.00026 -0.00001 0.00109 0.00108 1.93049 a14 2.11082 -0.00002 0.00005 0.00064 0.00069 2.11151 a15 2.07636 0.00000 -0.00002 -0.00002 -0.00004 2.07632 a16 2.12539 -0.00001 -0.00001 -0.00018 -0.00019 2.12519 a17 2.03422 0.00000 -0.00001 -0.00011 -0.00011 2.03410 a18 2.07495 -0.00001 0.00000 0.00005 0.00005 2.07500 a19 1.86996 0.00000 -0.00005 0.00017 0.00011 1.87007 a20 1.91320 -0.00001 -0.00001 -0.00039 -0.00040 1.91280 a21 1.97909 0.00004 0.00004 0.00095 0.00098 1.98008 a22 1.94475 -0.00001 -0.00001 -0.00057 -0.00058 1.94416 a23 1.91220 -0.00001 0.00002 0.00013 0.00015 1.91235 a24 1.94642 0.00000 -0.00009 -0.00027 -0.00035 1.94606 a25 1.97848 0.00002 0.00007 0.00008 0.00016 1.97864 a26 1.90524 -0.00001 0.00003 0.00009 0.00012 1.90536 a27 1.96481 0.00000 0.00001 -0.00041 -0.00040 1.96441 a28 1.97855 0.00000 -0.00005 0.00025 0.00019 1.97874 a29 1.90322 0.00001 -0.00004 0.00039 0.00035 1.90358 a30 1.97451 -0.00001 0.00002 -0.00036 -0.00034 1.97417 a31 1.95696 0.00001 0.00000 0.00002 0.00003 1.95699 a32 1.91455 0.00001 -0.00003 -0.00024 -0.00027 1.91428 a33 1.95612 -0.00003 -0.00002 0.00008 0.00006 1.95618 a34 1.96564 -0.00002 0.00004 0.00013 0.00017 1.96581 a35 1.95898 0.00000 -0.00006 -0.00024 -0.00029 1.95869 a36 1.97035 -0.00001 0.00022 -0.00158 -0.00135 1.96899 a37 1.90738 0.00007 -0.00017 0.00183 0.00166 1.90904 a38 1.90495 0.00001 0.00001 0.00000 0.00001 1.90495 a39 1.90354 -0.00001 0.00003 0.00008 0.00011 1.90365 a40 1.89944 0.00001 -0.00003 -0.00003 -0.00006 1.89938 d1 -0.00355 -0.00044 0.00003 -0.00031 -0.00028 -0.00383 d2 0.00466 -0.00021 0.00004 -0.00007 -0.00004 0.00462 d3 -0.00907 -0.00048 0.00009 -0.00110 -0.00102 -0.01009 d4 3.10021 -0.00018 -0.00005 -0.00014 -0.00019 3.10002 d6 5.71050 -0.00009 -0.00007 0.00571 0.00564 5.71613 d7 3.66676 0.00002 -0.00002 0.00546 0.00544 3.67220 d8 1.54403 -0.00001 -0.00006 0.00599 0.00594 1.54997 d10 3.16510 -0.00013 -0.00036 -0.00923 -0.00959 3.15552 d11 1.09318 -0.00026 -0.00031 -0.00917 -0.00948 1.08370 d12 5.30056 0.00009 -0.00056 -0.00678 -0.00734 5.29322 d13 3.12478 -0.00002 0.00024 0.00154 0.00178 3.12656 d14 3.13769 0.00006 0.00001 0.00061 0.00062 3.13832 d15 3.13521 0.00001 -0.00002 -0.00015 -0.00017 3.13504 d16 3.14766 -0.00001 0.00006 -0.00043 -0.00037 3.14729 d17 3.15030 0.00004 0.00000 -0.00019 -0.00019 3.15011 d18 6.61758 0.00013 0.00006 -0.00173 -0.00167 6.61591 d19 3.27411 0.00000 -0.00085 -0.01120 -0.01204 3.26206 d20 1.18608 -0.00003 -0.00084 -0.01169 -0.01253 1.17354 d21 5.34116 -0.00002 -0.00086 -0.01185 -0.01272 5.32844 d22 3.05630 -0.00002 0.00143 0.00627 0.00770 3.06400 d23 0.99092 -0.00002 0.00148 0.00631 0.00778 0.99870 d24 5.14558 -0.00002 0.00150 0.00640 0.00790 5.15348 d25 3.11950 0.00002 -0.00003 0.00869 0.00866 3.12816 d26 1.04796 0.00000 -0.00004 0.00865 0.00860 1.05657 d27 5.19380 -0.00002 -0.00001 0.00898 0.00897 5.20277 d28 3.22034 0.00001 0.00008 0.00632 0.00640 3.22673 d29 1.14147 0.00000 0.00010 0.00623 0.00633 1.14779 d30 5.28818 0.00000 0.00006 0.00654 0.00660 5.29477 d31 3.06915 0.00001 0.00003 0.00510 0.00514 3.07429 d32 0.99731 0.00000 0.00006 0.00519 0.00525 1.00256 d33 5.14763 0.00001 0.00005 0.00494 0.00499 5.15262 d34 1.11651 -0.00004 -0.00046 -0.00038 -0.00083 1.11567 d35 -1.02224 -0.00005 -0.00056 0.00042 -0.00014 -1.02238 d36 3.18390 -0.00007 -0.00059 0.00017 -0.00042 3.18348 d37 -1.92511 -0.00001 -0.00171 -0.03090 -0.03260 -1.95771 d38 2.24876 -0.00002 -0.00172 -0.03139 -0.03311 2.21565 d39 0.16584 -0.00001 -0.00176 -0.03175 -0.03352 0.13233 d5 8.62255 -0.00020 -0.00005 -0.00054 -0.00060 8.62195 d9 4.71239 -0.00846 0.00000 0.00000 0.00000 4.71239 Item Value Threshold Converged? Maximum Force 0.000479 0.002500 YES RMS Force 0.000084 0.001667 YES Maximum Displacement 0.033516 0.010000 NO RMS Displacement 0.006270 0.006667 YES Predicted change in Energy=-2.432348D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.363058( 1) 3 3 N 2 1.344786( 2) 1 121.421( 42) 4 4 C 3 1.348430( 3) 2 119.547( 43) 1 -0.220( 82) 0 5 5 C 4 1.360298( 4) 3 121.506( 44) 2 0.265( 83) 0 6 6 C 1 1.403639( 5) 2 120.739( 45) 3 -0.578( 84) 0 7 7 C 6 1.490017( 6) 1 121.483( 46) 2 177.618( 85) 0 8 8 Si 7 1.937235( 7) 6 115.619( 47) 1 494.002( 86) 0 9 9 C 8 1.885617( 8) 7 108.438( 48) 6 327.510( 87) 0 10 10 C 8 1.879114( 9) 7 107.289( 49) 6 210.402( 88) 0 11 11 C 8 1.884342( 10) 7 112.613( 50) 6 88.807( 89) 0 12 12 Si 7 1.949827( 11) 6 109.033( 51) 1 270.000( 90) 0 13 13 C 12 1.877800( 12) 7 109.672( 52) 6 180.798( 91) 0 14 14 C 12 1.883325( 13) 7 107.382( 53) 6 62.092( 92) 0 15 15 C 12 1.881246( 14) 7 110.609( 54) 6 303.279( 93) 0 16 16 C 3 1.494460( 15) 2 120.981( 55) 1 179.139( 94) 0 17 17 H 1 1.068792( 16) 2 118.964( 56) 3 179.812( 95) 0 18 18 H 2 1.068715( 17) 1 121.765( 57) 6 179.625( 96) 0 19 19 H 4 1.069539( 18) 3 116.546( 58) 2 180.326( 97) 0 20 20 H 5 1.067631( 19) 4 118.888( 59) 3 180.488( 98) 0 21 21 H 7 1.094022( 20) 6 107.147( 60) 1 379.064( 99) 0 22 22 H 9 1.088328( 21) 8 109.595( 61) 7 186.903(100) 0 23 23 H 9 1.086599( 22) 8 113.450( 62) 7 67.239(101) 0 24 24 H 9 1.088273( 23) 8 111.392( 63) 7 305.297(102) 0 25 25 H 10 1.088502( 24) 8 109.569( 64) 7 175.554(103) 0 26 26 H 10 1.088241( 25) 8 111.501( 65) 7 57.221(104) 0 27 27 H 10 1.085061( 26) 8 113.368( 66) 7 295.273(105) 0 28 28 H 11 1.088534( 27) 8 109.169( 67) 7 179.230(106) 0 29 29 H 11 1.086724( 28) 8 112.553( 68) 7 60.537(107) 0 30 30 H 11 1.087891( 29) 8 113.374( 69) 7 298.097(108) 0 31 31 H 13 1.088536( 30) 12 109.067( 70) 7 184.878(109) 0 32 32 H 13 1.085988( 31) 12 113.112( 71) 7 65.764(110) 0 33 33 H 13 1.087221( 32) 12 112.127( 72) 7 303.368(111) 0 34 34 H 14 1.088428( 33) 12 109.680( 73) 7 176.144(112) 0 35 35 H 14 1.088258( 34) 12 112.081( 74) 7 57.442(113) 0 36 36 H 14 1.087093( 35) 12 112.633( 75) 7 295.223(114) 0 37 37 H 15 1.087349( 36) 12 112.224( 76) 7 63.923(115) 0 38 38 H 15 1.086300( 37) 12 112.815( 77) 7 -58.578(116) 0 39 39 H 15 1.088647( 38) 12 109.380( 78) 7 182.400(117) 0 40 40 H 16 1.079500( 39) 3 109.146( 79) 2 -112.169(118) 0 41 41 H 16 1.079148( 40) 3 109.071( 80) 2 126.948(119) 0 42 42 H 16 1.077743( 41) 3 108.826( 81) 2 7.582(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.363058 3 7 0 1.147591 0.000000 2.064119 4 6 0 2.326582 -0.004498 1.409730 5 6 0 2.385305 -0.003703 0.050700 6 6 0 1.206379 0.012173 -0.717429 7 6 0 1.226823 -0.040435 -2.206377 8 14 0 2.411697 1.223643 -3.073015 9 6 0 2.484383 2.788765 -2.023891 10 6 0 1.650441 1.652512 -4.736635 11 6 0 4.153003 0.542187 -3.305851 12 14 0 1.293283 -1.904039 -2.775927 13 6 0 1.344305 -1.990518 -4.651040 14 6 0 -0.277217 -2.738231 -2.155792 15 6 0 2.784413 -2.772625 -2.026808 16 6 0 1.136187 0.019256 3.558411 17 1 0 -0.935104 -0.003065 -0.517578 18 1 0 -0.908635 -0.003218 1.925663 19 1 0 3.208821 -0.009735 2.014329 20 1 0 3.341401 -0.015354 -0.424254 21 1 0 0.233071 0.257826 -2.553338 22 1 0 3.046233 3.556605 -2.552290 23 1 0 2.968938 2.642683 -1.062349 24 1 0 1.489518 3.189248 -1.838969 25 1 0 2.247092 2.422061 -5.223091 26 1 0 0.644571 2.052226 -4.623844 27 1 0 1.598714 0.808552 -5.416644 28 1 0 4.765134 1.289442 -3.807660 29 1 0 4.171627 -0.351622 -3.923692 30 1 0 4.652579 0.305199 -2.368959 31 1 0 1.293689 -3.032928 -4.960445 32 1 0 2.255165 -1.575479 -5.072282 33 1 0 0.500244 -1.479546 -5.107679 34 1 0 -0.311511 -3.766106 -2.512124 35 1 0 -1.174936 -2.244220 -2.522344 36 1 0 -0.330556 -2.775585 -1.070651 37 1 0 2.728279 -2.824276 -0.942139 38 1 0 3.725434 -2.300940 -2.295215 39 1 0 2.825954 -3.797741 -2.390903 40 1 0 1.525663 0.965138 3.903281 41 1 0 1.740130 -0.795957 3.926163 42 1 0 0.121371 -0.103015 3.900067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363058 0.000000 3 N 2.361684 1.344786 0.000000 4 C 2.720357 2.327054 1.348430 0.000000 5 C 2.385847 2.722495 2.363431 1.360298 0.000000 6 C 1.403639 2.404979 2.782196 2.404151 1.407176 7 C 2.524843 3.774599 4.271422 3.779814 2.537288 8 Si 4.093532 5.195414 5.430047 4.648718 3.356289 9 C 4.248000 5.041904 5.126017 4.429106 3.480176 10 C 5.281142 6.531539 7.016687 6.401613 5.118755 11 C 5.335734 6.272170 6.177625 5.086392 3.832648 12 Si 3.606067 4.735942 5.203137 4.711230 3.576816 13 C 5.234643 6.476009 7.006726 6.453068 5.209365 14 C 3.496026 4.467333 5.228349 5.192881 4.408546 15 C 4.421352 5.189566 5.205989 4.436432 3.484574 16 C 3.735449 2.472016 1.494460 2.456508 3.723554 17 H 1.068792 2.100291 3.317045 3.788550 3.368688 18 H 2.129274 1.068715 2.060884 3.276097 3.790189 19 H 3.788687 3.274260 2.061854 1.069539 2.129331 20 H 3.368262 3.789417 3.317384 2.096062 1.067631 21 H 2.576884 3.931788 4.714204 4.489711 3.388440 22 H 5.333213 6.104009 6.129071 5.375589 4.459616 23 H 4.114238 4.656283 4.480612 3.678500 2.929653 24 H 3.971369 4.758460 5.051961 4.631925 3.816834 25 H 6.180330 7.368389 7.757493 7.063202 5.806574 26 H 5.099710 6.361612 7.013809 6.592670 5.395217 27 H 5.705232 7.012418 7.537843 6.913047 5.583040 28 H 6.234375 7.148810 7.016200 5.902709 4.714101 29 H 5.737724 6.743578 6.717314 5.654209 4.371246 30 H 5.229877 5.972236 5.659529 4.447997 3.330271 31 H 5.956366 7.131548 7.652744 7.128632 5.956459 32 H 5.770264 6.998679 7.391689 6.670050 5.360258 33 H 5.341131 6.656556 7.351380 6.927330 5.686866 34 H 4.537770 5.412728 6.103649 6.040709 5.291178 35 H 3.574803 4.638248 5.609482 5.721729 4.931104 36 H 2.993231 3.706222 4.440222 4.570733 4.039389 37 H 4.038275 4.553457 4.417317 3.693751 3.009816 38 H 4.943803 5.705799 5.562678 4.577887 3.546345 39 H 5.303326 6.041612 6.089906 5.392854 4.533246 40 H 4.300551 3.116387 2.111148 2.792751 4.064482 41 H 4.367649 3.198610 2.109943 2.702364 4.007884 42 H 3.903314 2.541998 2.105812 3.327828 4.466865 6 7 8 9 10 6 C 0.000000 7 C 1.490017 0.000000 8 Si 2.910195 1.937235 0.000000 9 C 3.324094 3.101472 1.885617 0.000000 10 C 4.363704 3.073715 1.879114 3.057042 0.000000 11 C 3.957706 3.179752 1.884342 3.078121 3.089139 12 Si 2.813687 1.949827 3.334893 4.899663 4.076885 13 C 4.416230 3.129377 3.736351 5.571646 3.656872 14 C 3.440155 3.089142 4.875244 6.179929 5.445662 15 C 3.458289 3.150111 4.147725 5.569478 5.311392 16 C 4.276422 5.765810 6.859540 6.375729 8.469933 17 H 2.150842 2.743605 4.385903 4.664353 5.217894 18 H 3.385182 4.651379 6.125078 5.908191 7.326427 19 H 3.387146 4.663006 5.295064 4.966250 7.125105 20 H 2.155233 2.765508 3.068452 3.340120 4.923185 21 H 2.092423 1.094022 2.439114 3.428465 2.953112 22 H 4.394858 4.045813 2.473157 1.088328 3.216391 23 H 3.185148 3.397482 2.523286 1.086599 4.027313 24 H 3.381098 3.261111 2.497376 1.088273 3.283889 25 H 5.214559 4.025592 2.467007 3.228878 1.088502 26 H 4.442693 3.249984 2.492860 3.269121 1.088241 27 H 4.782339 3.341391 2.515122 4.026962 1.085061 28 H 4.883204 4.105158 2.466313 3.260618 3.270493 29 H 4.382370 3.423139 2.510472 4.039563 3.321718 30 H 3.832717 3.446985 2.522061 3.314853 4.053884 31 H 5.223356 4.067478 4.788604 6.628213 4.704328 32 H 4.752403 3.409877 3.443349 5.328401 3.301253 33 H 4.690218 3.319113 3.885967 5.627169 3.357144 34 H 4.449754 4.042348 5.712097 7.142950 6.177307 35 H 3.744287 3.274897 5.019287 6.242596 5.298147 36 H 3.202894 3.346095 5.246260 6.308292 6.080446 37 H 3.226782 3.406236 4.585467 5.721530 5.966705 38 H 3.766369 3.370584 3.841037 5.245849 5.088802 39 H 4.465308 4.087618 5.084406 6.605561 6.048929 40 H 4.728747 6.199065 7.037087 6.275040 8.668114 41 H 4.743513 6.200190 7.315620 6.986222 9.002617 42 H 4.744658 6.206013 7.458518 7.002821 8.944973 11 12 13 14 15 11 C 0.000000 12 Si 3.800374 0.000000 13 C 4.014089 1.877800 0.000000 14 C 5.631219 1.883325 3.068334 0.000000 15 C 3.807489 1.881246 3.093897 3.064539 0.000000 16 C 7.516165 6.621750 8.454442 6.500274 6.458012 17 H 5.827572 3.698588 5.121639 3.255410 4.876786 18 H 7.299753 5.528699 7.230361 4.953510 6.077026 19 H 5.431429 5.495837 7.199102 6.081699 4.913703 20 H 3.045185 3.645859 5.074977 4.848369 3.237431 21 H 4.001625 2.418110 3.269594 3.065093 3.996275 22 H 3.298411 5.739467 6.170242 7.129340 6.356401 23 H 3.293538 5.139733 6.081504 6.378666 5.503616 24 H 4.031480 5.182468 5.895660 6.193282 6.103767 25 H 3.292754 5.060979 4.540167 6.512225 6.122883 26 H 4.040596 4.414484 4.102944 5.467125 5.882407 27 H 3.324273 3.798003 2.913016 5.170294 5.071656 28 H 1.088534 4.828721 4.813678 6.661540 4.857476 29 H 1.086724 3.465866 3.347950 5.349167 3.373987 30 H 1.087891 4.041192 4.628487 5.797483 3.616644 31 H 4.867731 2.458965 1.088536 3.228107 3.300946 32 H 3.347622 2.511258 1.085988 4.033717 3.314842 33 H 4.547157 2.499235 1.087221 3.301874 4.047375 34 H 6.254860 2.472296 3.235645 1.088428 3.287442 35 H 6.063405 2.504422 3.307912 1.088258 4.025072 36 H 6.008830 2.510858 4.029972 1.087093 3.258416 37 H 4.353165 2.503763 4.045552 3.242432 1.087349 38 H 3.047552 2.510771 3.363934 4.028880 1.086300 39 H 4.629596 2.466460 3.251086 3.287477 1.088647 40 H 7.684620 7.273101 9.052359 7.326505 7.121887 41 H 7.740454 6.807755 8.669029 6.695692 6.358900 42 H 8.282246 7.013270 8.841926 6.616393 7.024703 16 17 18 19 20 16 C 0.000000 17 H 4.572136 0.000000 18 H 2.616804 2.443385 0.000000 19 H 2.584732 4.856204 4.118415 0.000000 20 H 4.552559 4.277541 4.856446 2.442191 0.000000 21 H 6.182718 2.361570 4.629588 5.458045 3.777478 22 H 7.314491 5.715098 6.954523 5.796484 4.168279 23 H 5.620745 4.747452 5.564583 4.069252 2.758813 24 H 6.269402 4.220868 5.487753 5.295035 3.962368 25 H 9.171824 6.176524 8.182009 7.695375 5.492480 26 H 8.445351 4.856029 7.037994 7.408941 5.402253 27 H 9.021559 5.574926 7.800977 7.647313 5.351610 28 H 8.309129 6.707304 8.169065 6.164862 3.895759 29 H 8.082903 6.148318 7.755347 6.025279 3.612259 30 H 6.897862 5.894476 7.033208 4.625672 2.367239 31 H 9.050500 5.821225 7.838869 7.839318 5.820301 32 H 8.847833 5.778895 7.839188 7.319909 5.021759 33 H 8.817706 5.030829 7.323413 7.760138 5.670141 34 H 7.299054 4.304365 5.848917 6.855059 5.636587 35 H 6.887684 3.016518 4.987762 6.692656 5.455926 36 H 5.602739 2.891062 4.122875 5.449240 4.638963 37 H 5.556562 4.643260 5.423080 4.110142 2.921330 38 H 6.808263 5.491888 6.676071 4.908022 2.978570 39 H 7.267676 5.661666 6.854071 5.822512 4.294164 40 H 1.079500 5.151387 3.282452 2.711372 4.794354 41 H 1.079148 5.247132 3.412680 2.535805 4.701015 42 H 1.077743 4.543315 2.229156 3.618985 5.392220 21 22 23 24 25 21 H 0.000000 22 H 4.335415 0.000000 23 H 3.923717 1.749615 0.000000 24 H 3.268366 1.751325 1.757998 0.000000 25 H 3.983437 3.009817 4.228653 3.551729 0.000000 26 H 2.770596 3.510338 4.293666 3.124466 1.750413 27 H 3.219752 4.225120 4.919495 4.298767 1.749648 28 H 4.814265 3.109760 3.548846 4.267865 3.102709 29 H 4.214442 4.292028 4.312726 4.906888 3.617401 30 H 4.423607 3.631198 3.163180 4.313187 4.291100 31 H 4.212854 7.231360 7.086196 6.964010 5.543903 32 H 3.714156 5.771866 5.863610 5.808886 4.000391 33 H 3.100726 6.194747 6.281076 5.784528 4.276369 34 H 4.060825 8.055939 7.344097 7.216217 7.224209 35 H 2.871181 7.174171 6.571537 6.090065 6.385803 36 H 3.423101 7.327659 6.343844 6.283488 7.134602 37 H 4.280348 6.588576 5.473573 6.204942 6.788383 38 H 4.337108 5.902393 5.150888 5.945557 5.750191 39 H 4.816331 7.359414 6.577580 7.135034 6.858739 40 H 6.622613 7.120550 5.436422 6.158035 9.270045 41 H 6.735400 7.913347 6.182190 7.012946 9.711926 42 H 6.464450 7.973741 6.346106 6.756282 9.701891 26 27 28 29 30 26 H 0.000000 27 H 1.756601 0.000000 28 H 4.269313 3.584173 0.000000 29 H 4.325370 3.192928 1.748944 0.000000 30 H 4.919425 4.343713 1.746786 1.754971 0.000000 31 H 5.137455 3.880479 5.662395 4.067774 5.398244 32 H 3.994415 2.496621 4.013350 2.547530 4.073389 33 H 3.567680 2.556851 5.248488 4.019091 5.284675 34 H 6.263102 5.745667 7.280748 5.809454 6.421699 35 H 5.117261 5.038801 7.030165 5.842212 6.362625 36 H 6.073205 5.954475 7.069775 5.855347 6.000706 37 H 6.455778 5.873206 5.411346 4.133634 3.941112 38 H 5.819303 4.892361 4.032284 2.578928 2.767129 39 H 6.630729 5.646163 5.625571 4.004499 4.491232 40 H 8.641177 9.321526 8.370063 8.366391 7.039469 41 H 9.078272 9.480638 8.562217 8.229815 7.023068 42 H 8.807716 9.477056 9.105631 8.813489 7.745914 31 32 33 34 35 31 H 0.000000 32 H 1.749600 0.000000 33 H 1.750494 1.757898 0.000000 34 H 3.018028 4.235692 3.553056 0.000000 35 H 3.558160 4.326083 3.174100 1.749784 0.000000 36 H 4.223138 4.913172 4.320595 1.749096 1.761459 37 H 4.271812 4.340670 4.911636 3.548552 4.250718 38 H 3.681391 3.224917 4.357349 4.300079 4.905958 39 H 3.087932 3.529029 4.261904 3.139964 4.293928 40 H 9.726458 9.356689 9.392835 8.180299 7.673452 41 H 9.174702 9.046819 9.144119 7.381230 7.223456 42 H 9.405710 9.339393 9.120190 7.397419 6.892933 36 37 38 39 40 36 H 0.000000 37 H 3.061921 0.000000 38 H 4.263320 1.760401 0.000000 39 H 3.570913 1.748168 1.748894 0.000000 40 H 6.494502 6.267698 7.343542 7.999532 0.000000 41 H 5.759759 5.365714 6.701638 7.077785 1.774253 42 H 5.661705 6.135812 7.496776 7.780878 1.764369 41 42 41 H 0.000000 42 H 1.761031 0.000000 Interatomic angles: C1-C2-N3=121.4207 C2-N3-C4=119.5471 N3-C4-C5=121.506 C2-C1-C6=120.7385 C1-C6-C7=121.4827 C6-C7-Si8=115.6194 C7-Si8-C9=108.4384 C7-Si8-C10=107.2894 C9-Si8-C10=108.5877 C7-Si8-C11=112.613 C9-Si8-C11=109.4693 C10-Si8-C11=110.3349 C6-C7-Si12=109.0326 Si8-C7-Si12=118.1733 C7-Si12-C13=109.6715 C7-Si12-C14=107.3821 C13-Si12-C14=109.3334 C7-Si12-C15=110.6092 C13-Si12-C15=110.7833 C14-Si12-C15=108.9865 C2-N3-C16=120.9805 C4-N3-C16=119.4693 C2-C1-H17=118.9643 C6-C1-H17=120.296 C1-C2-H18=121.7647 N3-C2-H18=116.8144 N3-C4-H19=116.5456 C5-C4-H19=121.9484 C4-C5-H20=118.8885 C6-C7-H21=107.1471 Si8-C7-H21=103.639 Si12-C7-H21=101.4724 Si8-C9-H22=109.5953 Si8-C9-H23=113.45 H22-C9-H23=107.1138 Si8-C9-H24=111.3924 H22-C9-H24=107.1461 H23-C9-H24=107.8646 Si8-C10-H25=109.5694 Si8-C10-H26=111.5012 H25-C10-H26=107.0552 Si8-C10-H27=113.3676 H25-C10-H27=107.2142 H26-C10-H27=107.8532 Si8-C11-H28=109.1693 Si8-C11-H29=112.5525 H28-C11-H29=107.0308 Si8-C11-H30=113.3736 H28-C11-H30=106.7571 H29-C11-H30=107.6128 Si12-C13-H31=109.0669 Si12-C13-H32=113.1115 H31-C13-H32=107.1413 Si12-C13-H33=112.1273 H31-C13-H33=107.1325 H32-C13-H33=107.9762 Si12-C14-H34=109.6801 Si12-C14-H35=112.0809 H34-C14-H35=107.0036 Si12-C14-H36=112.6326 H34-C14-H36=107.0256 H35-C14-H36=108.1402 Si12-C15-H37=112.2244 Si12-C15-H38=112.8149 H37-C15-H38=108.169 Si12-C15-H39=109.3799 H37-C15-H39=106.9096 H38-C15-H39=107.0485 N3-C16-H40=109.1458 N3-C16-H41=109.0709 H40-C16-H41=110.5566 N3-C16-H42=108.8262 H40-C16-H42=109.7465 H41-C16-H42=109.4654 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.737572 0.338478 -1.339888 2 6 0 3.081044 0.280969 -1.116947 3 7 0 3.579996 -0.179984 0.043665 4 6 0 2.737619 -0.591388 1.012897 5 6 0 1.388309 -0.556858 0.843837 6 6 0 0.828860 -0.095993 -0.362299 7 6 0 -0.643326 0.007842 -0.567336 8 14 0 -1.666676 -1.571140 -0.106413 9 6 0 -0.608751 -3.091562 -0.459490 10 6 0 -3.169129 -1.611801 -1.234265 11 6 0 -2.203243 -1.585041 1.699866 12 14 0 -1.258725 1.732031 0.103695 13 6 0 -3.117424 1.872019 -0.123845 14 6 0 -0.403907 3.068423 -0.911321 15 6 0 -0.789893 1.943966 1.913216 16 6 0 5.055169 -0.256569 0.270407 17 1 0 1.383838 0.714654 -2.275666 18 1 0 3.787539 0.601763 -1.851867 19 1 0 3.185778 -0.943679 1.917859 20 1 0 0.759920 -0.885426 1.641964 21 1 0 -0.812141 0.119927 -1.642427 22 1 0 -1.205894 -3.991255 -0.323730 23 1 0 0.254527 -3.179044 0.194572 24 1 0 -0.250786 -3.096126 -1.487195 25 1 0 -3.730717 -2.527927 -1.060572 26 1 0 -2.880436 -1.608474 -2.283509 27 1 0 -3.850145 -0.782411 -1.073992 28 1 0 -2.783067 -2.485700 1.893574 29 1 0 -2.835904 -0.738574 1.953248 30 1 0 -1.368868 -1.592978 2.397907 31 1 0 -3.437917 2.869060 0.172983 32 1 0 -3.675477 1.163202 0.480741 33 1 0 -3.414492 1.735557 -1.160753 34 1 0 -0.773049 4.047853 -0.612780 35 1 0 -0.603595 2.964030 -1.975996 36 1 0 0.673706 3.077267 -0.768347 37 1 0 0.287395 1.967116 2.058964 38 1 0 -1.201049 1.164926 2.548902 39 1 0 -1.179312 2.892664 2.278563 40 1 0 5.351690 -1.293126 0.324671 41 1 0 5.297803 0.255539 1.188793 42 1 0 5.558916 0.223667 -0.552480 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5609950 0.3067634 0.2441733 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1428.3363706043 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.68013217 A.U. after 10 cycles Convg = 0.4262D-08 -V/T = 2.0050 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000145321 0.003878770 -0.000142989 2 6 -0.000024265 -0.000136860 -0.000011124 3 7 0.000069874 0.000113038 -0.000006158 4 6 -0.000010917 -0.000031501 0.000026315 5 6 0.000001321 0.000208644 -0.000065937 6 6 0.001207474 -0.005728392 0.000285291 7 6 -0.003655497 0.001597205 -0.000190477 8 14 0.000125108 -0.000083206 0.000068319 9 6 -0.000062284 0.000018257 -0.000029287 10 6 0.000021719 0.000014650 -0.000010329 11 6 -0.000008411 0.000005285 -0.000018766 12 14 0.002377694 -0.000135659 0.000124912 13 6 0.000042871 0.000011165 -0.000000823 14 6 -0.000068506 0.000054937 -0.000046737 15 6 0.000093807 0.000054698 -0.000085154 16 6 -0.000038439 -0.000054945 0.000003029 17 1 0.000008810 -0.000004407 0.000019577 18 1 -0.000000242 0.000042528 0.000008458 19 1 -0.000001722 -0.000036086 -0.000004660 20 1 0.000025724 -0.000020874 -0.000026604 21 1 0.000022738 0.000116884 0.000034901 22 1 -0.000017422 0.000010206 0.000005897 23 1 0.000023708 -0.000015460 0.000005185 24 1 -0.000006084 0.000001058 0.000019091 25 1 -0.000013894 0.000012639 0.000000655 26 1 -0.000008209 -0.000015918 0.000000883 27 1 0.000018605 0.000015662 0.000002476 28 1 -0.000006544 -0.000003819 -0.000022623 29 1 0.000014024 0.000021131 0.000006624 30 1 -0.000011846 0.000023612 0.000030664 31 1 0.000013333 0.000003194 0.000016931 32 1 -0.000012281 0.000003706 -0.000012029 33 1 -0.000005760 -0.000009414 0.000010255 34 1 0.000006935 0.000010113 -0.000015452 35 1 -0.000030851 -0.000004154 0.000022342 36 1 0.000020755 0.000011167 -0.000008635 37 1 0.000012724 0.000069329 -0.000035184 38 1 0.000102008 -0.000084080 0.000060074 39 1 -0.000090055 0.000053099 -0.000013116 40 1 0.000004925 -0.000011625 -0.000013437 41 1 0.000017721 0.000009864 0.000004824 42 1 -0.000013327 0.000015562 0.000002819 ------------------------------------------------------------------- Cartesian Forces: Max 0.005728392 RMS 0.000752263 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000082( 1) 3 N 2 0.000005( 2) 1 -0.000292( 42) 4 C 3 0.000047( 3) 2 -0.000112( 43) 1 0.000658( 82) 0 5 C 4 0.000094( 4) 3 0.000032( 44) 2 0.000414( 83) 0 6 C 1 -0.000049( 5) 2 -0.000410( 45) 3 0.000606( 84) 0 7 C 6 0.000002( 6) 1 0.000266( 46) 2 0.000120( 85) 0 8 Si 7 0.000018( 7) 6 -0.000442( 47) 1 -0.000273( 86) 0 9 C 8 0.000010( 8) 7 -0.000152( 48) 6 -0.000102( 87) 0 10 C 8 0.000004( 9) 7 0.000096( 49) 6 -0.000002( 88) 0 11 C 8 -0.000028( 10) 7 0.000143( 50) 6 -0.000123( 89) 0 12 Si 7 0.000042( 11) 6 -0.000055( 51) 1 -0.008413( 90) 0 13 C 12 -0.000014( 12) 7 0.000009( 52) 6 0.000066( 91) 0 14 C 12 0.000012( 13) 7 -0.000193( 53) 6 0.000209( 92) 0 15 C 12 0.000022( 14) 7 0.000005( 54) 6 -0.000302( 93) 0 16 C 3 -0.000003( 15) 2 -0.000065( 55) 1 0.000059( 94) 0 17 H 1 -0.000017( 16) 2 -0.000026( 56) 3 -0.000008( 95) 0 18 H 2 0.000005( 17) 1 0.000014( 57) 6 -0.000073( 96) 0 19 H 4 -0.000004( 18) 3 0.000006( 58) 2 0.000065( 97) 0 20 H 5 0.000035( 19) 4 0.000025( 59) 3 0.000036( 98) 0 21 H 7 0.000000( 20) 6 -0.000084( 60) 1 0.000232( 99) 0 22 H 9 -0.000005( 21) 8 0.000028( 61) 7 0.000030( 100) 0 23 H 9 0.000017( 22) 8 -0.000036( 62) 7 0.000029( 101) 0 24 H 9 0.000009( 23) 8 0.000017( 63) 7 0.000030( 102) 0 25 H 10 0.000001( 24) 8 0.000017( 64) 7 -0.000033( 103) 0 26 H 10 0.000002( 25) 8 -0.000004( 65) 7 -0.000034( 104) 0 27 H 10 -0.000015( 26) 8 -0.000001( 66) 7 -0.000037( 105) 0 28 H 11 0.000004( 27) 8 -0.000007( 67) 7 -0.000045( 106) 0 29 H 11 -0.000021( 28) 8 0.000028( 68) 7 0.000015( 107) 0 30 H 11 0.000016( 29) 8 -0.000066( 69) 7 -0.000035( 108) 0 31 H 13 -0.000008( 30) 12 -0.000030( 70) 7 -0.000026( 109) 0 32 H 13 -0.000004( 31) 12 0.000029( 71) 7 -0.000018( 110) 0 33 H 13 -0.000004( 32) 12 -0.000019( 72) 7 -0.000021( 111) 0 34 H 14 -0.000005( 33) 12 -0.000030( 73) 7 -0.000024( 112) 0 35 H 14 0.000016( 34) 12 0.000064( 74) 7 -0.000029( 113) 0 36 H 14 -0.000010( 35) 12 -0.000047( 75) 7 0.000000( 114) 0 37 H 15 -0.000039( 36) 12 -0.000047( 76) 7 -0.000123( 115) 0 38 H 15 0.000037( 37) 12 0.000288( 77) 7 -0.000014( 116) 0 39 H 15 -0.000049( 38) 12 -0.000185( 78) 7 -0.000048( 117) 0 40 H 16 -0.000013( 39) 3 -0.000020( 79) 2 -0.000017( 118) 0 41 H 16 0.000004( 40) 3 0.000007( 80) 2 0.000039( 119) 0 42 H 16 0.000012( 41) 3 -0.000001( 81) 2 -0.000033( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.008413274 RMS 0.000779523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 9 out of a maximum of 130 on scan point 14 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 3 4 6 5 7 9 8 Trust test=-4.92D-01 RLast= 6.87D-02 DXMaxT set to 1.00D-01 Eigenvalues --- 0.00160 0.00381 0.00455 0.00599 0.00737 Eigenvalues --- 0.00874 0.01499 0.02279 0.03592 0.04116 Eigenvalues --- 0.05160 0.06925 0.07678 0.07751 0.07852 Eigenvalues --- 0.08003 0.08145 0.08221 0.08285 0.08505 Eigenvalues --- 0.08985 0.09096 0.09178 0.09357 0.10050 Eigenvalues --- 0.10495 0.10723 0.13036 0.13124 0.16067 Eigenvalues --- 0.17061 0.17773 0.17862 0.18325 0.18719 Eigenvalues --- 0.18806 0.19420 0.19641 0.19933 0.20137 Eigenvalues --- 0.20563 0.21134 0.21570 0.21798 0.22412 Eigenvalues --- 0.23097 0.24338 0.26394 0.28139 0.28579 Eigenvalues --- 0.29915 0.30130 0.30260 0.30682 0.31206 Eigenvalues --- 0.31462 0.31716 0.31981 0.32333 0.32572 Eigenvalues --- 0.33029 0.33130 0.33297 0.33684 0.33823 Eigenvalues --- 0.33995 0.34059 0.34210 0.34815 0.35099 Eigenvalues --- 0.35138 0.36017 0.36208 0.36408 0.37619 Eigenvalues --- 0.38102 0.38337 0.38368 0.38406 0.38418 Eigenvalues --- 0.38456 0.38504 0.38528 0.38584 0.38616 Eigenvalues --- 0.38677 0.38762 0.38991 0.39200 0.39289 Eigenvalues --- 0.39472 0.39565 0.39892 0.40303 0.40638 Eigenvalues --- 0.40816 0.41167 0.41247 0.41312 0.41612 Eigenvalues --- 0.42675 0.43799 0.44927 0.46748 0.47272 Eigenvalues --- 0.49213 0.50081 0.51844 0.54492 0.56261 Eigenvalues --- 0.58961 0.61761 0.67869 0.76341 0.83692 Eigenvalues --- 0.98531 2.14165 3.47351 24.156201000.00000 RFO step: Lambda=-1.40017241D-06. Quartic linear search produced a step of -0.59469. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57581 -0.00008 -0.00006 -0.00001 -0.00007 2.57574 r2 2.54128 0.00001 0.00012 0.00003 0.00015 2.54143 r3 2.54816 0.00005 -0.00011 -0.00002 -0.00013 2.54804 r4 2.57059 0.00009 0.00008 0.00002 0.00010 2.57069 r5 2.65249 -0.00005 0.00010 0.00000 0.00009 2.65259 r6 2.81572 0.00000 0.00026 0.00002 0.00029 2.81601 r7 3.66084 0.00002 -0.00002 0.00009 0.00007 3.66091 r8 3.56330 0.00001 0.00009 0.00002 0.00011 3.56341 r9 3.55101 0.00000 0.00003 0.00001 0.00005 3.55106 r10 3.56089 -0.00003 0.00001 -0.00004 -0.00003 3.56086 r11 3.68464 0.00004 -0.00002 -0.00001 -0.00003 3.68461 r12 3.54853 -0.00001 -0.00002 -0.00002 -0.00003 3.54849 r13 3.55897 0.00001 -0.00003 0.00001 -0.00002 3.55895 r14 3.55504 0.00002 -0.00002 -0.00004 -0.00006 3.55498 r15 2.82412 0.00000 0.00000 0.00000 0.00000 2.82412 r16 2.01972 -0.00002 -0.00003 -0.00001 -0.00004 2.01968 r17 2.01958 0.00000 0.00002 0.00001 0.00003 2.01961 r18 2.02114 0.00000 -0.00002 0.00000 -0.00003 2.02111 r19 2.01753 0.00004 -0.00001 0.00002 0.00001 2.01754 r20 2.06740 0.00000 -0.00008 0.00000 -0.00008 2.06732 r21 2.05664 0.00000 -0.00003 0.00000 -0.00003 2.05661 r22 2.05337 0.00002 0.00007 0.00001 0.00008 2.05346 r23 2.05654 0.00001 0.00000 0.00001 0.00001 2.05655 r24 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 r25 2.05648 0.00000 0.00000 0.00000 0.00000 2.05648 r26 2.05047 -0.00001 -0.00002 -0.00001 -0.00003 2.05043 r27 2.05703 0.00000 0.00002 0.00000 0.00002 2.05705 r28 2.05361 -0.00002 -0.00004 0.00000 -0.00004 2.05357 r29 2.05582 0.00002 0.00003 -0.00001 0.00002 2.05584 r30 2.05704 -0.00001 0.00001 0.00000 0.00000 2.05704 r31 2.05222 0.00000 -0.00004 0.00002 -0.00002 2.05219 r32 2.05455 0.00000 -0.00001 -0.00001 -0.00002 2.05453 r33 2.05683 0.00000 -0.00001 0.00000 -0.00002 2.05682 r34 2.05651 0.00002 0.00002 0.00000 0.00002 2.05653 r35 2.05431 -0.00001 0.00000 -0.00001 -0.00001 2.05430 r36 2.05479 -0.00004 -0.00011 -0.00001 -0.00013 2.05467 r37 2.05281 0.00004 0.00021 -0.00001 0.00020 2.05301 r38 2.05725 -0.00005 -0.00008 0.00000 -0.00008 2.05717 r39 2.03996 -0.00001 0.00003 0.00000 0.00002 2.03998 r40 2.03929 0.00000 -0.00005 -0.00001 -0.00006 2.03924 r41 2.03664 0.00001 0.00003 0.00002 0.00004 2.03668 a1 2.11919 -0.00029 -0.00002 0.00002 0.00000 2.11919 a2 2.08649 -0.00011 0.00004 0.00001 0.00004 2.08653 a3 2.12068 0.00003 0.00000 -0.00002 -0.00003 2.12065 a4 2.10728 -0.00041 -0.00006 -0.00003 -0.00009 2.10719 a5 2.12027 0.00027 -0.00002 0.00017 0.00015 2.12042 a6 2.01794 -0.00044 -0.00110 -0.00041 -0.00150 2.01644 a7 1.89261 -0.00015 -0.00065 -0.00026 -0.00090 1.89170 a8 1.87255 0.00010 0.00044 0.00015 0.00059 1.87314 a9 1.96547 0.00014 0.00027 0.00015 0.00042 1.96589 a10 1.90298 -0.00006 -0.00003 0.00036 0.00032 1.90330 a11 1.91413 0.00001 0.00052 -0.00007 0.00045 1.91458 a12 1.87417 -0.00019 -0.00024 -0.00013 -0.00037 1.87380 a13 1.93049 0.00000 -0.00064 0.00019 -0.00045 1.93004 a14 2.11151 -0.00006 -0.00041 -0.00011 -0.00052 2.11099 a15 2.07632 -0.00003 0.00002 -0.00003 0.00000 2.07631 a16 2.12519 0.00001 0.00011 0.00001 0.00012 2.12532 a17 2.03410 0.00001 0.00007 0.00002 0.00009 2.03419 a18 2.07500 0.00002 -0.00003 0.00002 -0.00001 2.07498 a19 1.87007 -0.00008 -0.00007 -0.00013 -0.00020 1.86987 a20 1.91280 0.00003 0.00024 0.00005 0.00029 1.91309 a21 1.98008 -0.00004 -0.00059 -0.00001 -0.00060 1.97948 a22 1.94416 0.00002 0.00035 -0.00004 0.00030 1.94447 a23 1.91235 0.00002 -0.00009 -0.00006 -0.00014 1.91220 a24 1.94606 0.00000 0.00021 0.00008 0.00029 1.94635 a25 1.97864 0.00000 -0.00009 -0.00001 -0.00011 1.97853 a26 1.90536 -0.00001 -0.00007 -0.00003 -0.00011 1.90526 a27 1.96441 0.00003 0.00024 -0.00003 0.00020 1.96462 a28 1.97874 -0.00007 -0.00012 0.00002 -0.00010 1.97864 a29 1.90358 -0.00003 -0.00021 -0.00001 -0.00022 1.90335 a30 1.97417 0.00003 0.00020 -0.00007 0.00013 1.97430 a31 1.95699 -0.00002 -0.00002 0.00006 0.00004 1.95703 a32 1.91428 -0.00003 0.00016 -0.00002 0.00014 1.91442 a33 1.95618 0.00006 -0.00004 0.00000 -0.00004 1.95614 a34 1.96581 -0.00005 -0.00010 0.00001 -0.00009 1.96572 a35 1.95869 -0.00005 0.00017 0.00016 0.00033 1.95901 a36 1.96899 0.00029 0.00081 0.00036 0.00116 1.97016 a37 1.90904 -0.00019 -0.00099 -0.00047 -0.00145 1.90759 a38 1.90495 -0.00002 0.00000 -0.00006 -0.00007 1.90489 a39 1.90365 0.00001 -0.00006 0.00000 -0.00006 1.90358 a40 1.89938 0.00000 0.00004 0.00005 0.00009 1.89946 d1 -0.00383 0.00066 0.00017 0.00007 0.00024 -0.00359 d2 0.00462 0.00041 0.00002 0.00002 0.00004 0.00466 d3 -0.01009 0.00061 0.00061 0.00007 0.00068 -0.00941 d4 3.10002 0.00012 0.00011 -0.00008 0.00003 3.10005 d6 5.71613 -0.00010 -0.00335 -0.00053 -0.00388 5.71225 d7 3.67220 0.00000 -0.00323 -0.00044 -0.00368 3.66852 d8 1.54997 -0.00012 -0.00353 -0.00050 -0.00403 1.54594 d10 3.15552 0.00007 0.00570 -0.00043 0.00527 3.16079 d11 1.08370 0.00021 0.00563 -0.00035 0.00528 1.08899 d12 5.29322 -0.00030 0.00436 -0.00051 0.00385 5.29708 d13 3.12656 0.00006 -0.00106 0.00016 -0.00090 3.12566 d14 3.13832 -0.00001 -0.00037 0.00002 -0.00035 3.13797 d15 3.13504 -0.00007 0.00010 -0.00007 0.00003 3.13508 d16 3.14729 0.00007 0.00022 0.00008 0.00030 3.14759 d17 3.15011 0.00004 0.00011 0.00008 0.00019 3.15030 d18 6.61591 0.00023 0.00099 0.00030 0.00129 6.61720 d19 3.26206 0.00003 0.00716 -0.00067 0.00649 3.26855 d20 1.17354 0.00003 0.00745 -0.00071 0.00675 1.18029 d21 5.32844 0.00003 0.00756 -0.00066 0.00690 5.33534 d22 3.06400 -0.00003 -0.00458 -0.00139 -0.00596 3.05803 d23 0.99870 -0.00003 -0.00463 -0.00138 -0.00601 0.99269 d24 5.15348 -0.00004 -0.00470 -0.00144 -0.00613 5.14735 d25 3.12816 -0.00005 -0.00515 -0.00038 -0.00553 3.12263 d26 1.05657 0.00002 -0.00512 -0.00031 -0.00542 1.05114 d27 5.20277 -0.00004 -0.00534 -0.00036 -0.00570 5.19708 d28 3.22673 -0.00003 -0.00380 0.00134 -0.00247 3.22427 d29 1.14779 -0.00002 -0.00376 0.00140 -0.00237 1.14543 d30 5.29477 -0.00002 -0.00392 0.00138 -0.00254 5.29223 d31 3.07429 -0.00002 -0.00305 0.00073 -0.00232 3.07197 d32 1.00256 -0.00003 -0.00312 0.00074 -0.00238 1.00017 d33 5.15262 0.00000 -0.00297 0.00075 -0.00222 5.15040 d34 1.11567 -0.00012 0.00050 -0.00488 -0.00438 1.11129 d35 -1.02238 -0.00001 0.00008 -0.00512 -0.00504 -1.02742 d36 3.18348 -0.00005 0.00025 -0.00512 -0.00487 3.17862 d37 -1.95771 -0.00002 0.01939 0.00181 0.02120 -1.93651 d38 2.21565 0.00004 0.01969 0.00192 0.02161 2.23726 d39 0.13233 -0.00003 0.01993 0.00185 0.02178 0.15411 d5 8.62195 -0.00027 0.00036 -0.00035 0.00001 8.62196 d9 4.71239 -0.00841 0.00000 0.00000 0.00000 4.71239 Item Value Threshold Converged? Maximum Force 0.000658 0.002500 YES RMS Force 0.000134 0.001667 YES Maximum Displacement 0.021784 0.010000 NO RMS Displacement 0.004040 0.006667 YES Predicted change in Energy=-2.179208D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.363023( 1) 3 3 N 2 1.344867( 2) 1 121.420( 42) 4 4 C 3 1.348362( 3) 2 119.550( 43) 1 -0.206( 82) 0 5 5 C 4 1.360353( 4) 3 121.504( 44) 2 0.267( 83) 0 6 6 C 1 1.403689( 5) 2 120.733( 45) 3 -0.539( 84) 0 7 7 C 6 1.490168( 6) 1 121.491( 46) 2 177.620( 85) 0 8 8 Si 7 1.937272( 7) 6 115.533( 47) 1 494.002( 86) 0 9 9 C 8 1.885675( 8) 7 108.387( 48) 6 327.288( 87) 0 10 10 C 8 1.879138( 9) 7 107.323( 49) 6 210.191( 88) 0 11 11 C 8 1.884323( 10) 7 112.637( 50) 6 88.576( 89) 0 12 12 Si 7 1.949810( 11) 6 109.051( 51) 1 270.000( 90) 0 13 13 C 12 1.877782( 12) 7 109.697( 52) 6 181.100( 91) 0 14 14 C 12 1.883317( 13) 7 107.361( 53) 6 62.394( 92) 0 15 15 C 12 1.881214( 14) 7 110.583( 54) 6 303.500( 93) 0 16 16 C 3 1.494458( 15) 2 120.951( 55) 1 179.087( 94) 0 17 17 H 1 1.068768( 16) 2 118.964( 56) 3 179.792( 95) 0 18 18 H 2 1.068729( 17) 1 121.772( 57) 6 179.627( 96) 0 19 19 H 4 1.069524( 18) 3 116.550( 58) 2 180.344( 97) 0 20 20 H 5 1.067636( 19) 4 118.888( 59) 3 180.499( 98) 0 21 21 H 7 1.093980( 20) 6 107.136( 60) 1 379.138( 99) 0 22 22 H 9 1.088311( 21) 8 109.612( 61) 7 187.274(100) 0 23 23 H 9 1.086644( 22) 8 113.416( 62) 7 67.626(101) 0 24 24 H 9 1.088277( 23) 8 111.410( 63) 7 305.693(102) 0 25 25 H 10 1.088503( 24) 8 109.561( 64) 7 175.212(103) 0 26 26 H 10 1.088242( 25) 8 111.518( 65) 7 56.877(104) 0 27 27 H 10 1.085043( 26) 8 113.361( 66) 7 294.921(105) 0 28 28 H 11 1.088545( 27) 8 109.163( 67) 7 178.913(106) 0 29 29 H 11 1.086702( 28) 8 112.564( 68) 7 60.226(107) 0 30 30 H 11 1.087902( 29) 8 113.368( 69) 7 297.771(108) 0 31 31 H 13 1.088538( 30) 12 109.054( 70) 7 184.737(109) 0 32 32 H 13 1.085975( 31) 12 113.119( 71) 7 65.628(110) 0 33 33 H 13 1.087212( 32) 12 112.130( 72) 7 303.223(111) 0 34 34 H 14 1.088420( 33) 12 109.688( 73) 7 176.011(112) 0 35 35 H 14 1.088270( 34) 12 112.079( 74) 7 57.306(113) 0 36 36 H 14 1.087088( 35) 12 112.628( 75) 7 295.096(114) 0 37 37 H 15 1.087282( 36) 12 112.243( 76) 7 63.672(115) 0 38 38 H 15 1.086405( 37) 12 112.882( 77) 7 -58.867(116) 0 39 39 H 15 1.088606( 38) 12 109.297( 78) 7 182.121(117) 0 40 40 H 16 1.079513( 39) 3 109.142( 79) 2 -110.954(118) 0 41 41 H 16 1.079118( 40) 3 109.067( 80) 2 128.186(119) 0 42 42 H 16 1.077766( 41) 3 108.831( 81) 2 8.830(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.363023 3 7 0 1.147663 0.000000 2.064120 4 6 0 2.326620 -0.004213 1.409808 5 6 0 2.385362 -0.003081 0.050725 6 6 0 1.206494 0.011357 -0.717346 7 6 0 1.227262 -0.041223 -2.206441 8 14 0 2.414053 1.223107 -3.070167 9 6 0 2.479989 2.788944 -2.021560 10 6 0 1.659287 1.650058 -4.737261 11 6 0 4.157240 0.544053 -3.295682 12 14 0 1.292580 -1.904654 -2.776633 13 6 0 1.353314 -1.991093 -4.651441 14 6 0 -0.283223 -2.735071 -2.164967 15 6 0 2.779390 -2.775562 -2.021727 16 6 0 1.135495 0.020416 3.558389 17 1 0 -0.935085 -0.003390 -0.517562 18 1 0 -0.908581 -0.002631 1.925746 19 1 0 3.208875 -0.009752 2.014356 20 1 0 3.341473 -0.014695 -0.424211 21 1 0 0.234176 0.259036 -2.553451 22 1 0 3.037146 3.559703 -2.550642 23 1 0 2.966855 2.645081 -1.060801 24 1 0 1.483406 3.184361 -1.834975 25 1 0 2.254016 2.423977 -5.219116 26 1 0 0.650382 2.043505 -4.629648 27 1 0 1.616569 0.806883 -5.418839 28 1 0 4.768511 1.289550 -3.801164 29 1 0 4.179138 -0.353534 -3.907873 30 1 0 4.655687 0.314286 -2.356380 31 1 0 1.304523 -3.033580 -4.960887 32 1 0 2.266235 -1.575968 -5.068082 33 1 0 0.511496 -1.480382 -5.112468 34 1 0 -0.319550 -3.762019 -2.523737 35 1 0 -1.177760 -2.237185 -2.534081 36 1 0 -0.341170 -2.774605 -1.080145 37 1 0 2.721236 -2.823694 -0.937069 38 1 0 3.723208 -2.308970 -2.289636 39 1 0 2.816785 -3.801832 -2.382881 40 1 0 1.505202 0.974527 3.902391 41 1 0 1.756446 -0.781496 3.926970 42 1 0 0.123443 -0.123135 3.900038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363023 0.000000 3 N 2.361720 1.344867 0.000000 4 C 2.720429 2.327094 1.348362 0.000000 5 C 2.385904 2.722515 2.363402 1.360353 0.000000 6 C 1.403689 2.404931 2.782111 2.404102 1.407079 7 C 2.525125 3.774778 4.271502 3.779844 2.537213 8 Si 4.092623 5.193921 5.427765 4.645873 3.353256 9 C 4.244439 5.038250 5.123093 4.427137 3.478322 10 C 5.283708 6.533712 7.017352 6.400656 5.117114 11 C 5.332932 6.267549 6.170983 5.078721 3.825878 12 Si 3.606683 4.736583 5.203998 4.712452 3.578282 13 C 5.237539 6.478402 7.007532 6.452423 5.208424 14 C 3.499701 4.472979 5.235764 5.200758 4.415247 15 C 4.417707 5.185102 5.201963 4.434052 3.483815 16 C 3.735224 2.471720 1.494458 2.456783 3.723766 17 H 1.068768 2.100237 3.317067 3.788598 3.368727 18 H 2.129324 1.068729 2.060896 3.276082 3.790220 19 H 3.788747 3.274325 2.061836 1.069524 2.129334 20 H 3.368325 3.789442 3.317350 2.096107 1.067636 21 H 2.577217 3.932011 4.714183 4.489437 3.387925 22 H 5.329308 6.100207 6.126799 5.375083 4.459301 23 H 4.113876 4.655492 4.480071 3.678664 2.930253 24 H 3.963305 4.750562 5.045376 4.626730 3.811715 25 H 6.180245 7.367552 7.755334 7.060030 5.803368 26 H 5.102211 6.364827 7.016390 6.593782 5.394865 27 H 5.712107 7.018405 7.540929 6.913210 5.582402 28 H 6.233016 7.146361 7.012492 5.898381 4.710344 29 H 5.732509 6.735913 6.706678 5.641949 4.360154 30 H 5.227497 5.967257 5.652064 4.439614 3.324041 31 H 5.959428 7.134159 7.653622 7.127938 5.955534 32 H 5.771044 6.998472 7.389396 6.666117 5.356337 33 H 5.347007 6.662218 7.355246 6.929202 5.687912 34 H 4.541382 5.418653 6.111786 6.049471 5.298492 35 H 3.579620 4.645378 5.617476 5.728971 4.936424 36 H 2.996923 3.712668 4.449883 4.581707 4.048974 37 H 4.031932 4.546295 4.410954 3.689584 3.007392 38 H 4.943284 5.703994 5.560573 4.576927 3.547428 39 H 5.297767 6.034899 6.084055 5.389497 4.532006 40 H 4.294647 3.108653 2.111108 2.801005 4.070103 41 H 4.372292 3.204631 2.109873 2.695435 4.003342 42 H 3.903934 2.542999 2.105893 3.327067 4.466308 6 7 8 9 10 6 C 0.000000 7 C 1.490168 0.000000 8 Si 2.909004 1.937272 0.000000 9 C 3.322311 3.100540 1.885675 0.000000 10 C 4.364640 3.074431 1.879138 3.057064 0.000000 11 C 3.954552 3.180215 1.884323 3.078326 3.088878 12 Si 2.814103 1.949810 3.335679 4.899994 4.076090 13 C 4.416840 3.129842 3.735864 5.570855 3.654992 14 C 3.443506 3.088706 4.874614 6.178240 5.442371 15 C 3.455768 3.149576 4.149946 5.572555 5.311766 16 C 4.276334 5.765890 6.857035 6.372460 8.470413 17 H 2.150928 2.743991 4.385979 4.660673 5.222118 18 H 3.385214 4.651697 6.123845 5.903942 7.329460 19 H 3.387059 4.662929 5.291886 4.965138 7.123238 20 H 2.155166 2.765309 3.064856 3.339771 4.919710 21 H 2.092374 1.093980 2.438912 3.424474 2.955488 22 H 4.393520 4.044851 2.473425 1.088311 3.213493 23 H 3.186429 3.399250 2.522925 1.086644 4.026930 24 H 3.375460 3.256991 2.497663 1.088277 3.287596 25 H 5.213825 4.025872 2.466918 3.226241 1.088503 26 H 4.443534 3.248202 2.493105 3.271890 1.088242 27 H 4.785923 3.345197 2.515051 4.026855 1.085043 28 H 4.881770 4.105428 2.466221 3.263818 3.267035 29 H 4.375982 3.421400 2.510593 4.039858 3.324442 30 H 3.830813 3.450067 2.521978 3.312053 4.053553 31 H 5.223877 4.067818 4.788033 6.627454 4.702375 32 H 4.750953 3.409383 3.442141 5.327236 3.299253 33 H 4.693123 3.320917 3.885816 5.626350 3.355274 34 H 4.453114 4.041983 5.711624 7.141759 6.173011 35 H 3.747151 3.273183 5.016186 6.237289 5.292778 36 H 3.207566 3.346626 5.247204 6.308588 6.078978 37 H 3.221838 3.403735 4.584874 5.721541 5.965204 38 H 3.766944 3.373329 3.846906 5.254159 5.091615 39 H 4.461778 4.086551 5.087688 6.609260 6.050290 40 H 4.728519 6.198938 7.035934 6.271804 8.667391 41 H 4.743494 6.200546 7.308270 6.975426 8.999489 42 H 4.744610 6.205982 7.459425 7.007057 8.950193 11 12 13 14 15 11 C 0.000000 12 Si 3.804189 0.000000 13 C 4.015850 1.877782 0.000000 14 C 5.634615 1.883317 3.068275 0.000000 15 C 3.813303 1.881214 3.092649 3.066228 0.000000 16 C 7.508890 6.622920 8.455467 6.508631 6.454268 17 H 5.826613 3.698742 5.126079 3.255909 4.872860 18 H 7.295527 5.529481 7.233916 4.958954 6.072299 19 H 5.422416 5.496946 7.197337 6.090061 4.911632 20 H 3.036942 3.647437 5.072317 4.854802 3.238886 21 H 4.002821 2.419005 3.273701 3.063217 3.996202 22 H 3.302096 5.740538 6.169277 7.127256 6.362529 23 H 3.290293 5.142700 6.081967 6.381866 5.508347 24 H 4.031660 5.178920 5.893618 6.186239 6.102060 25 H 3.294841 5.062325 4.541626 6.510084 6.126542 26 H 4.040530 4.408406 4.095433 5.457203 5.878549 27 H 3.321429 3.799823 2.913224 5.171299 5.072123 28 H 1.088545 4.830600 4.811357 6.662938 4.862935 29 H 1.086702 3.466683 3.349593 5.349963 3.373879 30 H 1.087902 4.051024 4.635487 5.807586 3.630378 31 H 4.869329 2.458777 1.088538 3.229119 3.298555 32 H 3.348402 2.511329 1.085975 4.033774 3.314005 33 H 4.548681 2.499245 1.087212 3.300543 4.046419 34 H 6.259378 2.472393 3.234467 1.088420 3.290674 35 H 6.064450 2.504394 3.309095 1.088270 4.026337 36 H 6.013136 2.510782 4.029805 1.087088 3.259520 37 H 4.355099 2.503935 4.044873 3.246900 1.087282 38 H 3.056183 2.511691 3.360887 4.030955 1.086405 39 H 4.638615 2.465264 3.250675 3.285653 1.088606 40 H 7.683155 7.276280 9.054613 7.332967 7.126142 41 H 7.725775 6.812852 8.672646 6.714790 6.356864 42 H 8.276173 7.008468 8.839098 6.616031 7.011186 16 17 18 19 20 16 C 0.000000 17 H 4.571788 0.000000 18 H 2.616162 2.443452 0.000000 19 H 2.585314 4.856238 4.118415 0.000000 20 H 4.552876 4.277592 4.856481 2.442174 0.000000 21 H 6.182548 2.362389 4.630072 5.457649 3.776756 22 H 7.311846 5.710312 6.949607 5.797388 4.170209 23 H 5.619578 4.747066 5.563168 4.069803 2.760433 24 H 6.262584 4.212652 5.479192 5.291214 3.959372 25 H 9.169122 6.177952 8.181657 7.691418 5.488242 26 H 8.448206 4.859294 7.042033 7.409760 5.400358 27 H 9.024444 5.584800 7.808625 7.645568 5.347578 28 H 8.304970 6.707067 8.166799 6.159621 3.891183 29 H 8.071473 6.145900 7.748492 6.011023 3.598943 30 H 6.889311 5.893971 7.028379 4.615366 2.359801 31 H 9.051714 5.825892 7.842843 7.837353 5.817582 32 H 8.845508 5.781753 7.840183 7.314542 5.015899 33 H 8.821878 5.038577 7.330540 7.760813 5.668929 34 H 7.308641 4.304754 5.854729 6.864661 5.643894 35 H 6.896819 3.019119 4.995573 6.700172 5.460264 36 H 5.613259 2.889441 4.128095 5.461059 4.648572 37 H 5.550917 4.636678 5.415687 4.106942 2.922019 38 H 6.806005 5.491415 6.673988 4.906658 2.981482 39 H 7.261888 5.655449 6.846645 5.819734 4.295823 40 H 1.079513 5.142695 3.269298 2.726900 4.803118 41 H 1.079118 5.253918 3.422557 2.522545 4.693940 42 H 1.077766 4.544229 2.231014 3.617809 5.391346 21 22 23 24 25 21 H 0.000000 22 H 4.330248 0.000000 23 H 3.922849 1.749601 0.000000 24 H 3.261029 1.751334 1.758064 0.000000 25 H 3.984030 3.003984 4.224762 3.553089 0.000000 26 H 2.769143 3.509668 4.297047 3.131403 1.750393 27 H 3.228250 4.221683 4.918815 4.302815 1.749635 28 H 4.814452 3.116893 3.548665 4.271783 3.101644 29 H 4.215736 4.296469 4.308961 4.907197 3.624917 30 H 4.426246 3.631823 3.156467 4.309589 4.291162 31 H 4.216955 7.230674 7.086692 6.961761 5.545552 32 H 3.717509 5.771215 5.862288 5.807455 4.002814 33 H 3.106614 6.192279 6.282057 5.783286 4.276888 34 H 4.059111 8.054548 7.347895 7.209524 7.221832 35 H 2.867936 7.167260 6.571522 6.079779 6.380669 36 H 3.421204 7.327950 6.349520 6.277590 7.133817 37 H 4.278012 6.591751 5.475686 6.199612 6.789130 38 H 4.340231 5.914400 5.159915 5.949800 5.756837 39 H 4.815560 7.366743 6.582789 7.133373 6.864520 40 H 6.618559 7.118401 5.436953 6.148269 9.266257 41 H 6.737646 7.902257 6.171254 7.000185 9.704305 42 H 6.465743 7.978987 6.352789 6.758654 9.704952 26 27 28 29 30 26 H 0.000000 27 H 1.756580 0.000000 28 H 4.267766 3.575553 0.000000 29 H 4.326532 3.193172 1.748849 0.000000 30 H 4.919392 4.342528 1.746789 1.755054 0.000000 31 H 5.129758 3.880238 5.659826 4.068771 5.405735 32 H 3.987956 2.494609 4.009696 2.549437 4.078709 33 H 3.559520 2.558638 5.245400 4.021497 5.290669 34 H 6.251379 5.745001 7.282756 5.811351 6.434070 35 H 5.104685 5.039489 7.028620 5.842243 6.369512 36 H 6.065999 5.956851 7.073200 5.855837 6.011540 37 H 6.450830 5.872618 5.414163 4.129510 3.950123 38 H 5.819103 4.892686 4.040634 2.578816 2.784860 39 H 6.626405 5.647815 5.634087 4.009036 4.508292 40 H 8.641130 9.323403 8.372168 8.361454 7.038018 41 H 9.078531 9.480858 8.549025 8.212025 7.006199 42 H 8.816323 9.483450 9.103892 8.801433 7.737916 31 32 33 34 35 31 H 0.000000 32 H 1.749575 0.000000 33 H 1.750512 1.757901 0.000000 34 H 3.017936 4.235421 3.549371 0.000000 35 H 3.561651 4.326600 3.174021 1.749786 0.000000 36 H 4.223214 4.913139 4.319917 1.749117 1.761430 37 H 4.271093 4.339253 4.911354 3.555889 4.254011 38 H 3.675687 3.221773 4.355460 4.302330 4.907585 39 H 3.085978 3.530988 4.260766 3.139749 4.292711 40 H 9.729486 9.357007 9.395835 8.188999 7.677340 41 H 9.179876 9.044447 9.151491 7.403033 7.243879 42 H 9.401150 9.334316 9.122388 7.396121 6.896392 36 37 38 39 40 36 H 0.000000 37 H 3.066139 0.000000 38 H 4.266012 1.760207 0.000000 39 H 3.567212 1.748216 1.748981 0.000000 40 H 6.503133 6.271012 7.351334 8.002407 0.000000 41 H 5.783051 5.362860 6.696830 7.075378 1.774076 42 H 5.661129 6.118754 7.486538 7.762859 1.764688 41 42 41 H 0.000000 42 H 1.760927 0.000000 Interatomic angles: C1-C2-N3=121.4204 C2-N3-C4=119.5495 N3-C4-C5=121.5045 C2-C1-C6=120.7333 C1-C6-C7=121.4913 C6-C7-Si8=115.5333 C7-Si8-C9=108.3867 C7-Si8-C10=107.3232 C9-Si8-C10=108.5854 C7-Si8-C11=112.6371 C9-Si8-C11=109.4784 C10-Si8-C11=110.3207 C6-C7-Si12=109.0512 Si8-C7-Si12=118.2174 C7-Si12-C13=109.6971 C7-Si12-C14=107.3611 C13-Si12-C14=109.3314 C7-Si12-C15=110.5832 C13-Si12-C15=110.7185 C14-Si12-C15=109.0768 C2-N3-C16=120.9506 C4-N3-C16=119.4961 C2-C1-H17=118.964 C6-C1-H17=120.3018 C1-C2-H18=121.7716 N3-C2-H18=116.8078 N3-C4-H19=116.5505 C5-C4-H19=121.945 C4-C5-H20=118.8877 C6-C7-H21=107.1357 Si8-C7-H21=103.6248 Si12-C7-H21=101.5344 Si8-C9-H22=109.6121 Si8-C9-H23=113.4157 H22-C9-H23=107.1107 Si8-C9-H24=111.4098 H22-C9-H24=107.1478 H23-C9-H24=107.8671 Si8-C10-H25=109.5612 Si8-C10-H26=111.5178 H25-C10-H26=107.0533 Si8-C10-H27=113.3614 H25-C10-H27=107.2142 H26-C10-H27=107.8525 Si8-C11-H28=109.1633 Si8-C11-H29=112.5643 H28-C11-H29=107.0232 Si8-C11-H30=113.3679 H28-C11-H30=106.7558 H29-C11-H30=107.621 Si12-C13-H31=109.0541 Si12-C13-H32=113.119 H31-C13-H32=107.1398 Si12-C13-H33=112.1298 H31-C13-H33=107.1347 H32-C13-H33=107.9781 Si12-C14-H34=109.6881 Si12-C14-H35=112.0787 H34-C14-H35=107.0034 Si12-C14-H36=112.6277 H34-C14-H36=107.0284 H35-C14-H36=108.1371 Si12-C15-H37=112.2433 Si12-C15-H38=112.8817 H37-C15-H38=108.1487 Si12-C15-H39=109.2967 H37-C15-H39=106.9215 H38-C15-H39=107.0517 N3-C16-H40=109.142 N3-C16-H41=109.0673 H40-C16-H41=110.5413 N3-C16-H42=108.8313 H40-C16-H42=109.7732 H41-C16-H42=109.4563 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.737359 0.341529 -1.339366 2 6 0 3.080734 0.284780 -1.115861 3 7 0 3.579512 -0.177183 0.044517 4 6 0 2.737077 -0.590617 1.012741 5 6 0 1.387773 -0.557230 0.842963 6 6 0 0.828559 -0.094070 -0.362289 7 6 0 -0.643807 0.008746 -0.567641 8 14 0 -1.663620 -1.572629 -0.106927 9 6 0 -0.603736 -3.089926 -0.467787 10 6 0 -3.170066 -1.613636 -1.229469 11 6 0 -2.194073 -1.592291 1.701085 12 14 0 -1.261271 1.731977 0.103907 13 6 0 -3.121293 1.867109 -0.115467 14 6 0 -0.414357 3.069066 -0.916786 15 6 0 -0.787084 1.945683 1.911790 16 6 0 5.054767 -0.253699 0.270730 17 1 0 1.383786 0.718827 -2.274726 18 1 0 3.787454 0.606403 -1.850224 19 1 0 3.185015 -0.943352 1.917622 20 1 0 0.759274 -0.887251 1.640410 21 1 0 -0.812311 0.119866 -1.642839 22 1 0 -1.200077 -3.991134 -0.338857 23 1 0 0.258194 -3.180412 0.187716 24 1 0 -0.243476 -3.087749 -1.494702 25 1 0 -3.726079 -2.533902 -1.059766 26 1 0 -2.885624 -1.601701 -2.279813 27 1 0 -3.854823 -0.789010 -1.060895 28 1 0 -2.776822 -2.491513 1.892743 29 1 0 -2.822567 -0.744576 1.960499 30 1 0 -1.357285 -1.606769 2.396144 31 1 0 -3.443030 2.862943 0.184061 32 1 0 -3.674900 1.156112 0.490621 33 1 0 -3.422473 1.731216 -1.151253 34 1 0 -0.786424 4.047875 -0.619875 35 1 0 -0.616428 2.961091 -1.980666 36 1 0 0.663588 3.082329 -0.776715 37 1 0 0.290529 1.966987 2.054900 38 1 0 -1.198048 1.169223 2.550925 39 1 0 -1.173831 2.896165 2.275207 40 1 0 5.354703 -1.290216 0.302653 41 1 0 5.294864 0.238762 1.200423 42 1 0 5.557560 0.246531 -0.540781 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5608190 0.3068599 0.2441943 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1428.3456145785 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.68013550 A.U. after 10 cycles Convg = 0.2931D-08 -V/T = 2.0050 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000103201 0.003697980 -0.000147643 2 6 0.000006766 -0.000020563 0.000008953 3 7 -0.000004335 0.000009707 -0.000010361 4 6 -0.000001862 0.000000801 0.000009983 5 6 0.000006077 -0.000007989 0.000004108 6 6 0.001158458 -0.005473248 0.000233476 7 6 -0.003562835 0.001676818 -0.000114303 8 14 0.000054451 -0.000051421 0.000004839 9 6 -0.000011070 0.000001897 0.000002976 10 6 -0.000005055 -0.000004657 -0.000000809 11 6 -0.000000092 0.000003278 -0.000010293 12 14 0.002460793 0.000100817 0.000015519 13 6 -0.000010564 -0.000002141 -0.000002949 14 6 0.000006831 0.000002005 0.000005457 15 6 0.000034453 -0.000022383 -0.000045958 16 6 0.000004944 0.000007230 0.000004126 17 1 -0.000003359 0.000015109 -0.000002964 18 1 -0.000000281 0.000002408 -0.000001130 19 1 -0.000000310 -0.000004563 -0.000000385 20 1 0.000002171 -0.000016920 0.000000422 21 1 -0.000002119 0.000060876 -0.000006156 22 1 -0.000007150 0.000003859 -0.000001660 23 1 -0.000004194 0.000006547 -0.000001508 24 1 -0.000003967 0.000000598 0.000001187 25 1 -0.000006726 0.000008948 0.000005278 26 1 -0.000004339 -0.000011075 0.000001229 27 1 0.000009497 0.000009641 -0.000004924 28 1 -0.000002623 0.000002964 -0.000001682 29 1 0.000003162 0.000005944 0.000002108 30 1 0.000000010 0.000009460 0.000002440 31 1 0.000006310 -0.000000178 -0.000000880 32 1 -0.000003458 0.000005403 0.000001465 33 1 -0.000003897 -0.000006372 -0.000000709 34 1 -0.000002375 0.000001695 -0.000001688 35 1 0.000002775 0.000005979 0.000006691 36 1 0.000011571 0.000006531 0.000012072 37 1 0.000001654 0.000024444 0.000003985 38 1 -0.000018005 -0.000038256 0.000007078 39 1 -0.000005588 -0.000010902 0.000020724 40 1 0.000002878 -0.000002471 0.000006317 41 1 -0.000005729 -0.000002057 -0.000003889 42 1 0.000000334 0.000004257 -0.000000544 ------------------------------------------------------------------- Cartesian Forces: Max 0.005473248 RMS 0.000727383 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000018( 1) 3 N 2 0.000009( 2) 1 0.000075( 42) 4 C 3 -0.000001( 3) 2 0.000063( 43) 1 -0.000148( 82) 0 5 C 4 -0.000004( 4) 3 0.000025( 44) 2 -0.000053( 83) 0 6 C 1 -0.000015( 5) 2 0.000051( 45) 3 -0.000184( 84) 0 7 C 6 0.000022( 6) 1 -0.000025( 46) 2 -0.000091( 85) 0 8 Si 7 0.000005( 7) 6 -0.000036( 47) 1 -0.000169( 86) 0 9 C 8 0.000010( 8) 7 -0.000045( 48) 6 -0.000096( 87) 0 10 C 8 0.000003( 9) 7 -0.000009( 49) 6 0.000010( 88) 0 11 C 8 -0.000006( 10) 7 0.000093( 50) 6 -0.000024( 89) 0 12 Si 7 0.000013( 11) 6 -0.000052( 51) 1 -0.008473( 90) 0 13 C 12 0.000003( 12) 7 0.000008( 52) 6 -0.000049( 91) 0 14 C 12 -0.000016( 13) 7 -0.000086( 53) 6 -0.000110( 92) 0 15 C 12 0.000026( 14) 7 0.000145( 54) 6 -0.000006( 93) 0 16 C 3 0.000006( 15) 2 0.000005( 55) 1 -0.000015( 94) 0 17 H 1 0.000004( 16) 2 0.000002( 56) 3 0.000027( 95) 0 18 H 2 0.000000( 17) 1 -0.000002( 57) 6 -0.000004( 96) 0 19 H 4 0.000000( 18) 3 0.000000( 58) 2 0.000008( 97) 0 20 H 5 0.000002( 19) 4 -0.000003( 59) 3 0.000030( 98) 0 21 H 7 0.000021( 20) 6 -0.000005( 60) 1 0.000114( 99) 0 22 H 9 0.000000( 21) 8 0.000005( 61) 7 0.000015( 100) 0 23 H 9 -0.000004( 22) 8 0.000014( 62) 7 -0.000003( 101) 0 24 H 9 0.000004( 23) 8 -0.000001( 63) 7 0.000002( 102) 0 25 H 10 0.000000( 24) 8 0.000000( 64) 7 -0.000024( 103) 0 26 H 10 0.000000( 25) 8 -0.000004( 65) 7 -0.000023( 104) 0 27 H 10 -0.000005( 26) 8 0.000010( 66) 7 -0.000024( 105) 0 28 H 11 0.000001( 27) 8 -0.000008( 67) 7 -0.000002( 106) 0 29 H 11 -0.000006( 28) 8 0.000006( 68) 7 0.000004( 107) 0 30 H 11 0.000000( 29) 8 -0.000008( 69) 7 -0.000017( 108) 0 31 H 13 0.000000( 30) 12 0.000002( 70) 7 -0.000012( 109) 0 32 H 13 -0.000001( 31) 12 -0.000003( 71) 7 -0.000012( 110) 0 33 H 13 0.000000( 32) 12 0.000002( 72) 7 -0.000014( 111) 0 34 H 14 -0.000001( 33) 12 0.000002( 73) 7 -0.000006( 112) 0 35 H 14 -0.000002( 34) 12 -0.000005( 74) 7 -0.000017( 113) 0 36 H 14 0.000011( 35) 12 -0.000029( 75) 7 0.000001( 114) 0 37 H 15 0.000003( 36) 12 -0.000021( 76) 7 -0.000043( 115) 0 38 H 15 -0.000034( 37) 12 0.000043( 77) 7 -0.000030( 116) 0 39 H 15 0.000003( 38) 12 0.000017( 78) 7 -0.000043( 117) 0 40 H 16 0.000001( 39) 3 0.000013( 79) 2 -0.000007( 118) 0 41 H 16 -0.000003( 40) 3 -0.000006( 80) 2 -0.000011( 119) 0 42 H 16 -0.000001( 41) 3 0.000000( 81) 2 -0.000008( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.008473384 RMS 0.000774630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 10 out of a maximum of 130 on scan point 14 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 3 4 6 5 7 9 8 10 Trust test= 9.78D-01 RLast= 2.74D-02 DXMaxT set to 1.00D-01 Eigenvalues --- 0.00091 0.00300 0.00405 0.00565 0.00737 Eigenvalues --- 0.00863 0.01505 0.02278 0.03591 0.04116 Eigenvalues --- 0.04985 0.06936 0.07677 0.07751 0.07851 Eigenvalues --- 0.08002 0.08145 0.08218 0.08288 0.08510 Eigenvalues --- 0.08961 0.09097 0.09177 0.09355 0.10068 Eigenvalues --- 0.10445 0.10726 0.12994 0.13125 0.16067 Eigenvalues --- 0.17062 0.17773 0.17862 0.18325 0.18719 Eigenvalues --- 0.18807 0.19421 0.19641 0.19934 0.20137 Eigenvalues --- 0.20564 0.21134 0.21583 0.21798 0.22414 Eigenvalues --- 0.23096 0.24337 0.26394 0.28128 0.28577 Eigenvalues --- 0.29915 0.30129 0.30260 0.30679 0.31208 Eigenvalues --- 0.31462 0.31717 0.31984 0.32333 0.32572 Eigenvalues --- 0.33028 0.33127 0.33297 0.33683 0.33818 Eigenvalues --- 0.33994 0.34058 0.34210 0.34814 0.35098 Eigenvalues --- 0.35138 0.36012 0.36208 0.36408 0.37619 Eigenvalues --- 0.38099 0.38337 0.38368 0.38406 0.38418 Eigenvalues --- 0.38456 0.38504 0.38527 0.38584 0.38616 Eigenvalues --- 0.38677 0.38762 0.38991 0.39199 0.39289 Eigenvalues --- 0.39471 0.39566 0.39892 0.40305 0.40637 Eigenvalues --- 0.40815 0.41167 0.41247 0.41312 0.41612 Eigenvalues --- 0.42634 0.43799 0.44919 0.46748 0.47272 Eigenvalues --- 0.49211 0.50067 0.51844 0.54492 0.56261 Eigenvalues --- 0.58964 0.61761 0.67834 0.76338 0.83692 Eigenvalues --- 0.98523 2.14177 3.47356 24.156201000.00000 RFO step: Lambda=-8.77330457D-07. Quartic linear search produced a step of 0.55438. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57574 0.00002 0.00002 0.00000 0.00002 2.57576 r2 2.54143 0.00001 -0.00003 0.00001 -0.00002 2.54141 r3 2.54804 0.00000 0.00003 -0.00002 0.00001 2.54804 r4 2.57069 0.00000 -0.00002 0.00002 0.00000 2.57069 r5 2.65259 -0.00002 -0.00004 0.00000 -0.00004 2.65255 r6 2.81601 0.00002 -0.00008 0.00007 -0.00002 2.81599 r7 3.66091 0.00000 0.00006 -0.00004 0.00002 3.66093 r8 3.56341 0.00001 -0.00002 0.00003 0.00000 3.56341 r9 3.55106 0.00000 -0.00001 0.00005 0.00004 3.55110 r10 3.56086 -0.00001 -0.00002 -0.00002 -0.00004 3.56081 r11 3.68461 0.00001 0.00000 0.00000 0.00000 3.68461 r12 3.54849 0.00000 0.00000 -0.00003 -0.00003 3.54847 r13 3.55895 -0.00002 0.00002 -0.00001 0.00001 3.55896 r14 3.55498 0.00003 -0.00001 0.00000 -0.00001 3.55497 r15 2.82412 0.00001 0.00000 0.00001 0.00001 2.82413 r16 2.01968 0.00000 0.00000 -0.00002 -0.00001 2.01967 r17 2.01961 0.00000 0.00000 0.00000 0.00000 2.01960 r18 2.02111 0.00000 0.00001 0.00000 0.00000 2.02111 r19 2.01754 0.00000 0.00001 -0.00001 0.00001 2.01755 r20 2.06732 0.00002 0.00003 0.00002 0.00005 2.06738 r21 2.05661 0.00000 0.00001 -0.00001 0.00000 2.05661 r22 2.05346 0.00000 -0.00002 0.00002 -0.00001 2.05345 r23 2.05655 0.00000 0.00000 0.00001 0.00001 2.05656 r24 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 r25 2.05648 0.00000 0.00000 0.00000 0.00000 2.05648 r26 2.05043 0.00000 0.00000 0.00000 0.00000 2.05044 r27 2.05705 0.00000 -0.00001 0.00001 0.00000 2.05705 r28 2.05357 -0.00001 0.00002 0.00000 0.00001 2.05358 r29 2.05584 0.00000 -0.00002 0.00001 -0.00001 2.05583 r30 2.05704 0.00000 0.00000 0.00000 0.00000 2.05704 r31 2.05219 0.00000 0.00003 -0.00001 0.00002 2.05221 r32 2.05453 0.00000 0.00000 0.00000 0.00000 2.05453 r33 2.05682 0.00000 0.00000 0.00000 0.00000 2.05681 r34 2.05653 0.00000 0.00000 0.00000 0.00000 2.05653 r35 2.05430 0.00001 0.00000 0.00000 -0.00001 2.05429 r36 2.05467 0.00000 0.00004 -0.00003 0.00001 2.05467 r37 2.05301 -0.00003 -0.00009 0.00005 -0.00004 2.05297 r38 2.05717 0.00000 0.00003 -0.00001 0.00001 2.05718 r39 2.03998 0.00000 -0.00001 0.00001 0.00000 2.03999 r40 2.03924 0.00000 0.00001 -0.00001 0.00000 2.03924 r41 2.03668 0.00000 0.00000 -0.00001 -0.00001 2.03667 a1 2.11919 0.00007 0.00002 0.00000 0.00001 2.11920 a2 2.08653 0.00006 -0.00001 0.00001 0.00000 2.08653 a3 2.12065 0.00002 -0.00001 0.00000 -0.00001 2.12064 a4 2.10719 0.00005 0.00001 -0.00001 0.00000 2.10720 a5 2.12042 -0.00002 0.00011 -0.00008 0.00002 2.12045 a6 2.01644 -0.00004 0.00019 -0.00006 0.00013 2.01656 a7 1.89170 -0.00005 0.00010 -0.00025 -0.00014 1.89156 a8 1.87314 -0.00001 -0.00008 0.00009 0.00001 1.87315 a9 1.96589 0.00009 -0.00002 0.00016 0.00015 1.96603 a10 1.90330 -0.00005 0.00021 0.00001 0.00022 1.90352 a11 1.91458 0.00001 -0.00024 0.00009 -0.00015 1.91443 a12 1.87380 -0.00009 0.00002 -0.00002 0.00000 1.87381 a13 1.93004 0.00015 0.00035 0.00005 0.00039 1.93043 a14 2.11099 0.00000 0.00009 -0.00004 0.00005 2.11104 a15 2.07631 0.00000 -0.00002 0.00001 -0.00002 2.07630 a16 2.12532 0.00000 -0.00004 0.00002 -0.00002 2.12529 a17 2.03419 0.00000 -0.00002 0.00002 0.00000 2.03419 a18 2.07498 0.00000 0.00002 -0.00001 0.00001 2.07499 a19 1.86987 0.00000 -0.00005 0.00001 -0.00004 1.86983 a20 1.91309 0.00000 -0.00006 0.00008 0.00002 1.91311 a21 1.97948 0.00001 0.00021 -0.00007 0.00014 1.97962 a22 1.94447 0.00000 -0.00016 0.00001 -0.00014 1.94432 a23 1.91220 0.00000 0.00000 -0.00007 -0.00007 1.91214 a24 1.94635 0.00000 -0.00004 0.00016 0.00012 1.94648 a25 1.97853 0.00001 0.00003 -0.00006 -0.00003 1.97850 a26 1.90526 -0.00001 0.00001 -0.00002 -0.00001 1.90525 a27 1.96462 0.00001 -0.00011 -0.00003 -0.00014 1.96448 a28 1.97864 -0.00001 0.00005 0.00006 0.00011 1.97875 a29 1.90335 0.00000 0.00007 -0.00002 0.00006 1.90341 a30 1.97430 0.00000 -0.00012 -0.00005 -0.00016 1.97414 a31 1.95703 0.00000 0.00004 0.00004 0.00008 1.95712 a32 1.91442 0.00000 -0.00007 0.00003 -0.00004 1.91438 a33 1.95614 0.00000 0.00001 0.00001 0.00003 1.95617 a34 1.96572 -0.00003 0.00005 -0.00005 -0.00001 1.96572 a35 1.95901 -0.00002 0.00002 -0.00002 0.00000 1.95901 a36 1.97016 0.00004 -0.00011 0.00013 0.00002 1.97018 a37 1.90759 0.00002 0.00011 -0.00012 -0.00001 1.90758 a38 1.90489 0.00001 -0.00003 0.00008 0.00005 1.90493 a39 1.90358 -0.00001 0.00002 -0.00003 -0.00001 1.90358 a40 1.89946 0.00000 0.00001 -0.00005 -0.00004 1.89943 d1 -0.00359 -0.00015 -0.00002 -0.00002 -0.00005 -0.00364 d2 0.00466 -0.00005 0.00000 0.00008 0.00008 0.00474 d3 -0.00941 -0.00018 -0.00019 0.00012 -0.00007 -0.00948 d4 3.10005 -0.00009 -0.00009 0.00007 -0.00001 3.10004 d6 5.71225 -0.00010 0.00097 -0.00137 -0.00040 5.71186 d7 3.66852 0.00001 0.00098 -0.00118 -0.00020 3.66832 d8 1.54594 -0.00002 0.00105 -0.00119 -0.00013 1.54580 d10 3.16079 -0.00005 -0.00239 0.00064 -0.00175 3.15904 d11 1.08899 -0.00011 -0.00232 0.00053 -0.00179 1.08719 d12 5.29708 -0.00001 -0.00193 0.00044 -0.00149 5.29558 d13 3.12566 -0.00002 0.00049 -0.00055 -0.00006 3.12560 d14 3.13797 0.00003 0.00015 -0.00007 0.00008 3.13804 d15 3.13508 0.00000 -0.00008 0.00000 -0.00007 3.13500 d16 3.14759 0.00001 -0.00004 0.00014 0.00010 3.14769 d17 3.15030 0.00003 0.00000 0.00008 0.00008 3.15038 d18 6.61720 0.00011 -0.00021 0.00030 0.00009 6.61729 d19 3.26855 0.00002 -0.00308 0.00200 -0.00107 3.26748 d20 1.18029 0.00000 -0.00321 0.00202 -0.00119 1.17910 d21 5.33534 0.00000 -0.00323 0.00206 -0.00117 5.33418 d22 3.05803 -0.00002 0.00096 -0.00488 -0.00392 3.05411 d23 0.99269 -0.00002 0.00098 -0.00491 -0.00392 0.98877 d24 5.14735 -0.00002 0.00098 -0.00497 -0.00399 5.14336 d25 3.12263 0.00000 0.00173 -0.00068 0.00105 3.12368 d26 1.05114 0.00000 0.00176 -0.00062 0.00114 1.05229 d27 5.19708 -0.00002 0.00182 -0.00065 0.00116 5.19824 d28 3.22427 -0.00001 0.00218 -0.00009 0.00209 3.22635 d29 1.14543 -0.00001 0.00220 -0.00003 0.00217 1.14759 d30 5.29223 -0.00001 0.00225 -0.00003 0.00222 5.29446 d31 3.07197 -0.00001 0.00156 -0.00051 0.00105 3.07302 d32 1.00017 -0.00002 0.00159 -0.00056 0.00103 1.00120 d33 5.15040 0.00000 0.00154 -0.00054 0.00100 5.15140 d34 1.11129 -0.00004 -0.00289 -0.00301 -0.00590 1.10539 d35 -1.02742 -0.00003 -0.00287 -0.00304 -0.00591 -1.03333 d36 3.17862 -0.00004 -0.00293 -0.00306 -0.00599 3.17262 d37 -1.93651 -0.00001 -0.00632 0.00561 -0.00071 -1.93722 d38 2.23726 -0.00001 -0.00638 0.00562 -0.00075 2.23651 d39 0.15411 -0.00001 -0.00650 0.00579 -0.00071 0.15340 d5 8.62196 -0.00017 -0.00033 0.00005 -0.00027 8.62169 d9 4.71239 -0.00847 0.00000 0.00000 0.00000 4.71239 Item Value Threshold Converged? Maximum Force 0.000184 0.002500 YES RMS Force 0.000042 0.001667 YES Maximum Displacement 0.005991 0.010000 YES RMS Displacement 0.001252 0.006667 YES Predicted change in Energy=-5.713228D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! r1 1.363 -DE/DX = 0.0 ! ! r2 1.3449 -DE/DX = 0.0 ! ! r3 1.3484 -DE/DX = 0.0 ! ! r4 1.3604 -DE/DX = 0.0 ! ! r5 1.4037 -DE/DX = 0.0 ! ! r6 1.4902 -DE/DX = 0.0 ! ! r7 1.9373 -DE/DX = 0.0 ! ! r8 1.8857 -DE/DX = 0.0 ! ! r9 1.8791 -DE/DX = 0.0 ! ! r10 1.8843 -DE/DX = 0.0 ! ! r11 1.9498 -DE/DX = 0.0 ! ! r12 1.8778 -DE/DX = 0.0 ! ! r13 1.8833 -DE/DX = 0.0 ! ! r14 1.8812 -DE/DX = 0.0 ! ! r15 1.4945 -DE/DX = 0.0 ! ! r16 1.0688 -DE/DX = 0.0 ! ! r17 1.0687 -DE/DX = 0.0 ! ! r18 1.0695 -DE/DX = 0.0 ! ! r19 1.0676 -DE/DX = 0.0 ! ! r20 1.094 -DE/DX = 0.0 ! ! r21 1.0883 -DE/DX = 0.0 ! ! r22 1.0866 -DE/DX = 0.0 ! ! r23 1.0883 -DE/DX = 0.0 ! ! r24 1.0885 -DE/DX = 0.0 ! ! r25 1.0882 -DE/DX = 0.0 ! ! r26 1.085 -DE/DX = 0.0 ! ! r27 1.0885 -DE/DX = 0.0 ! ! r28 1.0867 -DE/DX = 0.0 ! ! r29 1.0879 -DE/DX = 0.0 ! ! r30 1.0885 -DE/DX = 0.0 ! ! r31 1.086 -DE/DX = 0.0 ! ! r32 1.0872 -DE/DX = 0.0 ! ! r33 1.0884 -DE/DX = 0.0 ! ! r34 1.0883 -DE/DX = 0.0 ! ! r35 1.0871 -DE/DX = 0.0 ! ! r36 1.0873 -DE/DX = 0.0 ! ! r37 1.0864 -DE/DX = 0.0 ! ! r38 1.0886 -DE/DX = 0.0 ! ! r39 1.0795 -DE/DX = 0.0 ! ! r40 1.0791 -DE/DX = 0.0 ! ! r41 1.0778 -DE/DX = 0.0 ! ! a1 121.4204 -DE/DX = 0.0001 ! ! a2 119.5495 -DE/DX = 0.0001 ! ! a3 121.5045 -DE/DX = 0.0 ! ! a4 120.7333 -DE/DX = 0.0001 ! ! a5 121.4913 -DE/DX = 0.0 ! ! a6 115.5333 -DE/DX = 0.0 ! ! a7 108.3867 -DE/DX = 0.0 ! ! a8 107.3232 -DE/DX = 0.0 ! ! a9 112.6371 -DE/DX = 0.0001 ! ! a10 109.0512 -DE/DX = -0.0001 ! ! a11 109.6971 -DE/DX = 0.0 ! ! a12 107.3611 -DE/DX = -0.0001 ! ! a13 110.5832 -DE/DX = 0.0001 ! ! a14 120.9506 -DE/DX = 0.0 ! ! a15 118.964 -DE/DX = 0.0 ! ! a16 121.7716 -DE/DX = 0.0 ! ! a17 116.5505 -DE/DX = 0.0 ! ! a18 118.8877 -DE/DX = 0.0 ! ! a19 107.1357 -DE/DX = 0.0 ! ! a20 109.6121 -DE/DX = 0.0 ! ! a21 113.4157 -DE/DX = 0.0 ! ! a22 111.4098 -DE/DX = 0.0 ! ! a23 109.5612 -DE/DX = 0.0 ! ! a24 111.5178 -DE/DX = 0.0 ! ! a25 113.3614 -DE/DX = 0.0 ! ! a26 109.1633 -DE/DX = 0.0 ! ! a27 112.5643 -DE/DX = 0.0 ! ! a28 113.3679 -DE/DX = 0.0 ! ! a29 109.0541 -DE/DX = 0.0 ! ! a30 113.119 -DE/DX = 0.0 ! ! a31 112.1298 -DE/DX = 0.0 ! ! a32 109.6881 -DE/DX = 0.0 ! ! a33 112.0787 -DE/DX = 0.0 ! ! a34 112.6277 -DE/DX = 0.0 ! ! a35 112.2433 -DE/DX = 0.0 ! ! a36 112.8817 -DE/DX = 0.0 ! ! a37 109.2967 -DE/DX = 0.0 ! ! a38 109.142 -DE/DX = 0.0 ! ! a39 109.0673 -DE/DX = 0.0 ! ! a40 108.8313 -DE/DX = 0.0 ! ! d1 -0.2058 -DE/DX = -0.0001 ! ! d2 0.2671 -DE/DX = -0.0001 ! ! d3 -0.5393 -DE/DX = -0.0002 ! ! d4 177.6198 -DE/DX = -0.0001 ! ! d6 327.288 -DE/DX = -0.0001 ! ! d7 210.1909 -DE/DX = 0.0 ! ! d8 88.5757 -DE/DX = 0.0 ! ! d10 181.1 -DE/DX = 0.0 ! ! d11 62.3943 -DE/DX = -0.0001 ! ! d12 303.5001 -DE/DX = 0.0 ! ! d13 179.0873 -DE/DX = 0.0 ! ! d14 179.7923 -DE/DX = 0.0 ! ! d15 179.6266 -DE/DX = 0.0 ! ! d16 180.3437 -DE/DX = 0.0 ! ! d17 180.499 -DE/DX = 0.0 ! ! d18 379.1378 -DE/DX = 0.0001 ! ! d19 187.2743 -DE/DX = 0.0 ! ! d20 67.6257 -DE/DX = 0.0 ! ! d21 305.6926 -DE/DX = 0.0 ! ! d22 175.2122 -DE/DX = 0.0 ! ! d23 56.8769 -DE/DX = 0.0 ! ! d24 294.9213 -DE/DX = 0.0 ! ! d25 178.9134 -DE/DX = 0.0 ! ! d26 60.226 -DE/DX = 0.0 ! ! d27 297.7707 -DE/DX = 0.0 ! ! d28 184.7369 -DE/DX = 0.0 ! ! d29 65.6283 -DE/DX = 0.0 ! ! d30 303.2226 -DE/DX = 0.0 ! ! d31 176.0109 -DE/DX = 0.0 ! ! d32 57.3057 -DE/DX = 0.0 ! ! d33 295.0964 -DE/DX = 0.0 ! ! d34 63.6723 -DE/DX = 0.0 ! ! d35 -58.8667 -DE/DX = 0.0 ! ! d36 182.1212 -DE/DX = 0.0 ! ! d37 -110.9538 -DE/DX = 0.0 ! ! d38 128.1856 -DE/DX = 0.0 ! ! d39 8.8298 -DE/DX = 0.0 ! ! d5 494.0019 -DE/DX = -0.0002 ! ! d9 270.0 -DE/DX = -0.0085 ! ------------------------------------------------------------------------ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.363023( 1) 3 3 N 2 1.344867( 2) 1 121.420( 42) 4 4 C 3 1.348362( 3) 2 119.550( 43) 1 -0.206( 82) 0 5 5 C 4 1.360353( 4) 3 121.504( 44) 2 0.267( 83) 0 6 6 C 1 1.403689( 5) 2 120.733( 45) 3 -0.539( 84) 0 7 7 C 6 1.490168( 6) 1 121.491( 46) 2 177.620( 85) 0 8 8 Si 7 1.937272( 7) 6 115.533( 47) 1 494.002( 86) 0 9 9 C 8 1.885675( 8) 7 108.387( 48) 6 327.288( 87) 0 10 10 C 8 1.879138( 9) 7 107.323( 49) 6 210.191( 88) 0 11 11 C 8 1.884323( 10) 7 112.637( 50) 6 88.576( 89) 0 12 12 Si 7 1.949810( 11) 6 109.051( 51) 1 285.000( 90) 0 13 13 C 12 1.877782( 12) 7 109.697( 52) 6 181.100( 91) 0 14 14 C 12 1.883317( 13) 7 107.361( 53) 6 62.394( 92) 0 15 15 C 12 1.881214( 14) 7 110.583( 54) 6 303.500( 93) 0 16 16 C 3 1.494458( 15) 2 120.951( 55) 1 179.087( 94) 0 17 17 H 1 1.068768( 16) 2 118.964( 56) 3 179.792( 95) 0 18 18 H 2 1.068729( 17) 1 121.772( 57) 6 179.627( 96) 0 19 19 H 4 1.069524( 18) 3 116.550( 58) 2 180.344( 97) 0 20 20 H 5 1.067636( 19) 4 118.888( 59) 3 180.499( 98) 0 21 21 H 7 1.093980( 20) 6 107.136( 60) 1 379.138( 99) 0 22 22 H 9 1.088311( 21) 8 109.612( 61) 7 187.274(100) 0 23 23 H 9 1.086644( 22) 8 113.416( 62) 7 67.626(101) 0 24 24 H 9 1.088277( 23) 8 111.410( 63) 7 305.693(102) 0 25 25 H 10 1.088503( 24) 8 109.561( 64) 7 175.212(103) 0 26 26 H 10 1.088242( 25) 8 111.518( 65) 7 56.877(104) 0 27 27 H 10 1.085043( 26) 8 113.361( 66) 7 294.921(105) 0 28 28 H 11 1.088545( 27) 8 109.163( 67) 7 178.913(106) 0 29 29 H 11 1.086702( 28) 8 112.564( 68) 7 60.226(107) 0 30 30 H 11 1.087902( 29) 8 113.368( 69) 7 297.771(108) 0 31 31 H 13 1.088538( 30) 12 109.054( 70) 7 184.737(109) 0 32 32 H 13 1.085975( 31) 12 113.119( 71) 7 65.628(110) 0 33 33 H 13 1.087212( 32) 12 112.130( 72) 7 303.223(111) 0 34 34 H 14 1.088420( 33) 12 109.688( 73) 7 176.011(112) 0 35 35 H 14 1.088270( 34) 12 112.079( 74) 7 57.306(113) 0 36 36 H 14 1.087088( 35) 12 112.628( 75) 7 295.096(114) 0 37 37 H 15 1.087282( 36) 12 112.243( 76) 7 63.672(115) 0 38 38 H 15 1.086405( 37) 12 112.882( 77) 7 -58.867(116) 0 39 39 H 15 1.088606( 38) 12 109.297( 78) 7 182.121(117) 0 40 40 H 16 1.079513( 39) 3 109.142( 79) 2 -110.954(118) 0 41 41 H 16 1.079118( 40) 3 109.067( 80) 2 128.186(119) 0 42 42 H 16 1.077766( 41) 3 108.831( 81) 2 8.830(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.363023 3 7 0 1.147663 0.000000 2.064120 4 6 0 2.326620 -0.004213 1.409808 5 6 0 2.385362 -0.003081 0.050725 6 6 0 1.206494 0.011357 -0.717346 7 6 0 1.227262 -0.041223 -2.206441 8 14 0 2.414053 1.223107 -3.070167 9 6 0 2.479989 2.788944 -2.021560 10 6 0 1.659287 1.650058 -4.737261 11 6 0 4.157240 0.544053 -3.295682 12 14 0 0.813920 -1.856761 -2.785000 13 6 0 0.868241 -1.951457 -4.659606 14 6 0 -0.928835 -2.252808 -2.191000 15 6 0 2.017594 -3.084409 -2.021447 16 6 0 1.135495 0.020416 3.558389 17 1 0 -0.935085 -0.003390 -0.517562 18 1 0 -0.908581 -0.002631 1.925746 19 1 0 3.208875 -0.009752 2.014356 20 1 0 3.341473 -0.014695 -0.424211 21 1 0 0.234176 0.259036 -2.553451 22 1 0 3.037146 3.559703 -2.550642 23 1 0 2.966855 2.645081 -1.060801 24 1 0 1.483406 3.184361 -1.834975 25 1 0 2.254016 2.423977 -5.219116 26 1 0 0.650382 2.043505 -4.629648 27 1 0 1.616569 0.806883 -5.418839 28 1 0 4.768511 1.289550 -3.801164 29 1 0 4.179138 -0.353534 -3.907873 30 1 0 4.655687 0.314286 -2.356380 31 1 0 0.554481 -2.945102 -4.974472 32 1 0 1.861421 -1.785584 -5.066326 33 1 0 0.191608 -1.239281 -5.125442 34 1 0 -1.226063 -3.234548 -2.555005 35 1 0 -1.660590 -1.539607 -2.565447 36 1 0 -1.005454 -2.278619 -1.106922 37 1 0 1.938553 -3.118471 -0.937576 38 1 0 3.052501 -2.877170 -2.278927 39 1 0 1.791775 -4.084557 -2.387194 40 1 0 1.505202 0.974527 3.902391 41 1 0 1.756446 -0.781496 3.926970 42 1 0 0.123443 -0.123135 3.900038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363023 0.000000 3 N 2.361720 1.344867 0.000000 4 C 2.720429 2.327094 1.348362 0.000000 5 C 2.385904 2.722515 2.363402 1.360353 0.000000 6 C 1.403689 2.404931 2.782111 2.404102 1.407079 7 C 2.525125 3.774778 4.271502 3.779844 2.537213 8 Si 4.092623 5.193921 5.427765 4.645873 3.353256 9 C 4.244439 5.038250 5.123093 4.427137 3.478322 10 C 5.283708 6.533712 7.017352 6.400656 5.117114 11 C 5.332932 6.267549 6.170983 5.078721 3.825878 12 Si 3.444742 4.616938 5.203163 4.828728 3.734554 13 C 5.125813 6.390156 7.006765 6.538839 5.318368 14 C 3.276943 4.309171 5.243380 5.349765 4.590262 15 C 4.203631 5.003888 5.192515 4.621322 3.731451 16 C 3.735224 2.471720 1.494458 2.456783 3.723766 17 H 1.068768 2.100237 3.317067 3.788598 3.368727 18 H 2.129324 1.068729 2.060896 3.276082 3.790220 19 H 3.788747 3.274325 2.061836 1.069524 2.129334 20 H 3.368325 3.789442 3.317350 2.096107 1.067636 21 H 2.577217 3.932011 4.714183 4.489437 3.387925 22 H 5.329308 6.100207 6.126799 5.375083 4.459301 23 H 4.113876 4.655492 4.480071 3.678664 2.930253 24 H 3.963305 4.750562 5.045376 4.626730 3.811715 25 H 6.180245 7.367552 7.755334 7.060030 5.803368 26 H 5.102211 6.364827 7.016390 6.593782 5.394865 27 H 5.712107 7.018405 7.540929 6.913210 5.582402 28 H 6.233016 7.146361 7.012492 5.898381 4.710344 29 H 5.732509 6.735913 6.706678 5.641949 4.360154 30 H 5.227497 5.967257 5.652064 4.439614 3.324041 31 H 5.807447 7.010343 7.652925 7.249023 6.104114 32 H 5.685144 6.927462 7.385189 6.732756 5.443899 33 H 5.276617 6.608534 7.357966 6.985211 5.756166 34 H 4.300416 5.226517 6.118267 6.227067 5.502236 35 H 3.421909 4.534404 5.629348 5.835917 5.057172 36 H 2.725494 3.507659 4.459095 4.754952 4.244509 37 H 3.789710 4.333083 4.400062 3.919109 3.298793 38 H 4.773822 5.555148 5.546943 4.731549 3.759354 39 H 5.058929 5.827366 6.075581 5.599330 4.791058 40 H 4.294647 3.108653 2.111108 2.801005 4.070103 41 H 4.372292 3.204631 2.109873 2.695435 4.003342 42 H 3.903934 2.542999 2.105893 3.327067 4.466308 6 7 8 9 10 6 C 0.000000 7 C 1.490168 0.000000 8 Si 2.909004 1.937272 0.000000 9 C 3.322311 3.100540 1.885675 0.000000 10 C 4.364640 3.074431 1.879138 3.057064 0.000000 11 C 3.954552 3.180215 1.884323 3.078326 3.088878 12 Si 2.814103 1.949810 3.482432 4.994117 4.101676 13 C 4.416840 3.129842 3.872171 5.659366 3.688183 14 C 3.443506 3.088706 4.902022 6.088354 5.330496 15 C 3.455768 3.149576 4.451032 5.891526 5.469845 16 C 4.276334 5.765890 6.857035 6.372460 8.470413 17 H 2.150928 2.743991 4.385979 4.660673 5.222118 18 H 3.385214 4.651697 6.123845 5.903942 7.329460 19 H 3.387059 4.662929 5.291886 4.965138 7.123238 20 H 2.155166 2.765309 3.064856 3.339771 4.919710 21 H 2.092374 1.093980 2.438912 3.424474 2.955488 22 H 4.393520 4.044851 2.473425 1.088311 3.213493 23 H 3.186429 3.399250 2.522925 1.086644 4.026930 24 H 3.375460 3.256991 2.497663 1.088277 3.287596 25 H 5.213825 4.025872 2.466918 3.226241 1.088503 26 H 4.443534 3.248202 2.493105 3.271890 1.088242 27 H 4.785923 3.345197 2.515051 4.026855 1.085043 28 H 4.881770 4.105428 2.466221 3.263818 3.267035 29 H 4.375982 3.421400 2.510593 4.039858 3.324442 30 H 3.830813 3.450067 2.521978 3.312053 4.053553 31 H 5.223877 4.067818 4.945538 6.731014 4.732057 32 H 4.750953 3.409383 3.652708 5.529876 3.457279 33 H 4.693123 3.320917 3.902150 5.576502 3.263901 34 H 4.453114 4.041983 5.778107 7.092379 6.078393 35 H 3.747151 3.273183 4.948741 6.014695 5.090415 36 H 3.207566 3.346626 5.273466 6.218124 5.976178 37 H 3.221838 3.403735 4.860385 6.030400 6.103644 38 H 3.766944 3.373329 4.224446 5.700777 5.336688 39 H 4.461778 4.086551 5.387484 6.917539 6.198885 40 H 4.728519 6.198938 7.035934 6.271804 8.667391 41 H 4.743494 6.200546 7.308270 6.975426 8.999489 42 H 4.744610 6.205982 7.459425 7.007057 8.950193 11 12 13 14 15 11 C 0.000000 12 Si 4.147589 0.000000 13 C 4.348031 1.877782 0.000000 14 C 5.908546 1.883317 3.068275 0.000000 15 C 4.400852 1.881214 3.092649 3.066228 0.000000 16 C 7.508890 6.623125 8.455481 6.518012 6.446131 17 H 5.826613 3.411051 4.919703 2.803625 4.524672 18 H 7.295527 5.347516 7.093791 4.691620 5.800015 19 H 5.422416 5.672836 7.334204 6.311653 5.211561 20 H 3.036942 3.918553 5.273186 5.134805 3.704991 21 H 4.002821 2.205972 3.118366 2.791653 3.826517 22 H 3.302096 5.859670 6.286872 7.045824 6.742682 23 H 3.290293 5.279637 6.203526 6.359486 5.886509 24 H 4.031660 5.173362 5.893522 5.958899 6.294252 25 H 3.294841 5.130645 4.623619 6.416569 6.373641 26 H 4.040530 4.317586 4.001010 5.186448 5.913331 27 H 3.321429 3.830973 2.957172 5.124425 5.181240 28 H 1.088545 5.154673 5.143263 6.899325 5.465021 29 H 1.086702 3.852951 3.752399 5.713693 3.960878 30 H 1.087902 4.433547 4.978272 6.148513 4.315419 31 H 5.288895 2.458777 1.088538 3.229119 3.298555 32 H 3.719298 2.511329 1.085975 4.033774 3.314005 33 H 4.717472 2.499245 1.087212 3.300543 4.046419 34 H 6.618639 2.472393 3.234467 1.088420 3.290674 35 H 6.222703 2.504394 3.309095 1.088270 4.026337 36 H 6.277863 2.510782 4.029805 1.087088 3.259520 37 H 4.888489 2.503935 4.044873 3.246900 1.087282 38 H 3.736175 2.511691 3.360887 4.030955 1.086405 39 H 5.276818 2.465264 3.250675 3.285653 1.088606 40 H 7.683155 7.294879 9.070551 7.312294 7.199261 41 H 7.725775 6.862586 8.711315 6.841422 6.383985 42 H 8.276173 6.940601 8.784361 6.537854 6.886286 16 17 18 19 20 16 C 0.000000 17 H 4.571788 0.000000 18 H 2.616162 2.443452 0.000000 19 H 2.585314 4.856238 4.118415 0.000000 20 H 4.552876 4.277592 4.856481 2.442174 0.000000 21 H 6.182548 2.362389 4.630072 5.457649 3.776756 22 H 7.311846 5.710312 6.949607 5.797388 4.170209 23 H 5.619578 4.747066 5.563168 4.069803 2.760433 24 H 6.262584 4.212652 5.479192 5.291214 3.959372 25 H 9.169122 6.177952 8.181657 7.691418 5.488242 26 H 8.448206 4.859294 7.042033 7.409760 5.400358 27 H 9.024444 5.584800 7.808625 7.645568 5.347578 28 H 8.304970 6.707067 8.166799 6.159621 3.891183 29 H 8.071473 6.145900 7.748492 6.011023 3.598943 30 H 6.889311 5.893971 7.028379 4.615366 2.359801 31 H 9.052159 5.544052 7.642754 8.031550 6.087650 32 H 8.841624 5.629201 7.729224 7.423292 5.184191 33 H 8.825344 4.901982 7.242857 7.848080 5.789891 34 H 7.317468 3.830956 5.533824 7.137719 5.980813 35 H 6.910364 2.660855 4.806103 6.857604 5.650742 36 H 5.624443 2.351375 3.792965 5.714079 4.948457 37 H 5.541770 4.258866 5.100318 4.471214 3.444584 38 H 6.793024 5.221289 6.452319 5.165154 3.423045 39 H 7.254755 5.252353 6.523457 6.163266 4.776887 40 H 1.079513 5.142695 3.269298 2.726900 4.803118 41 H 1.079118 5.253918 3.422557 2.522545 4.693940 42 H 1.077766 4.544229 2.231014 3.617809 5.391346 21 22 23 24 25 21 H 0.000000 22 H 4.330248 0.000000 23 H 3.922849 1.749601 0.000000 24 H 3.261029 1.751334 1.758064 0.000000 25 H 3.984030 3.003984 4.224762 3.553089 0.000000 26 H 2.769143 3.509668 4.297047 3.131403 1.750393 27 H 3.228250 4.221683 4.918815 4.302815 1.749635 28 H 4.814452 3.116893 3.548665 4.271783 3.101644 29 H 4.215736 4.296469 4.308961 4.907197 3.624917 30 H 4.426246 3.631823 3.156467 4.309589 4.291162 31 H 4.028702 7.372317 7.237853 6.949076 5.636957 32 H 3.625319 6.023544 6.074290 5.940108 4.230588 33 H 2.976896 6.144667 6.269894 5.662555 4.204969 34 H 3.786480 8.021024 7.374499 7.004432 7.157329 35 H 2.612546 6.933390 6.417851 5.721379 6.170583 36 H 3.173140 7.246582 6.326467 6.047201 7.046183 37 H 4.113819 6.957507 5.855862 6.382647 7.010694 38 H 4.225412 6.442623 5.655654 6.277046 6.114282 39 H 4.617419 7.746765 6.959034 7.296383 7.112979 40 H 6.618559 7.118401 5.436953 6.148269 9.266257 41 H 6.737646 7.902257 6.171254 7.000185 9.704305 42 H 6.465743 7.978987 6.352789 6.758654 9.704952 26 27 28 29 30 26 H 0.000000 27 H 1.756580 0.000000 28 H 4.267766 3.575553 0.000000 29 H 4.326532 3.193172 1.748849 0.000000 30 H 4.919392 4.342528 1.746789 1.755054 0.000000 31 H 5.001430 3.924651 6.088266 4.581703 5.856442 32 H 4.039706 2.627756 4.416815 2.960506 4.422803 33 H 3.351563 2.510653 5.394139 4.262325 5.478072 34 H 5.973528 5.710978 7.612838 6.272694 6.872311 35 H 4.737110 4.938383 7.131933 6.108298 6.586045 36 H 5.816541 5.915061 7.302701 6.199296 6.350813 37 H 6.475862 5.966054 5.969879 4.635489 4.602135 38 H 5.958952 5.049078 4.756412 3.208039 3.572338 39 H 6.624540 5.757409 6.304070 4.683215 5.249073 40 H 8.641130 9.323403 8.372168 8.361454 7.038018 41 H 9.078531 9.480858 8.549025 8.212025 7.006199 42 H 8.816323 9.483450 9.103892 8.801433 7.737916 31 32 33 34 35 31 H 0.000000 32 H 1.749575 0.000000 33 H 1.750512 1.757901 0.000000 34 H 3.017936 4.235421 3.549371 0.000000 35 H 3.561651 4.326600 3.174021 1.749786 0.000000 36 H 4.223214 4.913139 4.319917 1.749117 1.761430 37 H 4.271093 4.339253 4.911354 3.555889 4.254011 38 H 3.675687 3.221773 4.355460 4.302330 4.907585 39 H 3.085978 3.530988 4.260766 3.139749 4.292711 40 H 9.750182 9.390580 9.387665 8.177657 7.627321 41 H 9.239133 9.049784 9.198068 7.545119 7.375794 42 H 9.322350 9.283318 9.094489 7.291751 6.855046 36 37 38 39 40 36 H 0.000000 37 H 3.066139 0.000000 38 H 4.266012 1.760207 0.000000 39 H 3.567212 1.748216 1.748981 0.000000 40 H 6.479164 6.353401 7.445697 8.076840 0.000000 41 H 5.933763 5.399854 6.677183 7.126018 1.774076 42 H 5.566882 5.972368 7.371818 7.616133 1.764688 41 42 41 H 0.000000 42 H 1.760927 0.000000 Interatomic angles: C1-C2-N3=121.4204 C2-N3-C4=119.5495 N3-C4-C5=121.5045 C2-C1-C6=120.7333 C1-C6-C7=121.4913 C6-C7-Si8=115.5333 C7-Si8-C9=108.3867 C7-Si8-C10=107.3232 C9-Si8-C10=108.5854 C7-Si8-C11=112.6371 C9-Si8-C11=109.4784 C10-Si8-C11=110.3207 C6-C7-Si12=109.0512 Si8-C7-Si12=127.2479 C7-Si12-C13=109.6971 C7-Si12-C14=107.3611 C13-Si12-C14=109.3314 C7-Si12-C15=110.5832 C13-Si12-C15=110.7185 C14-Si12-C15=109.0768 C2-N3-C16=120.9506 C4-N3-C16=119.4961 C2-C1-H17=118.964 C6-C1-H17=120.3018 C1-C2-H18=121.7716 N3-C2-H18=116.8078 N3-C4-H19=116.5505 C5-C4-H19=121.945 C4-C5-H20=118.8877 C6-C7-H21=107.1357 Si8-C7-H21=103.6248 Si12-C7-H21= 88.2237 Si8-C9-H22=109.6121 Si8-C9-H23=113.4157 H22-C9-H23=107.1107 Si8-C9-H24=111.4098 H22-C9-H24=107.1478 H23-C9-H24=107.8671 Si8-C10-H25=109.5612 Si8-C10-H26=111.5178 H25-C10-H26=107.0533 Si8-C10-H27=113.3614 H25-C10-H27=107.2142 H26-C10-H27=107.8525 Si8-C11-H28=109.1633 Si8-C11-H29=112.5643 H28-C11-H29=107.0232 Si8-C11-H30=113.3679 H28-C11-H30=106.7558 H29-C11-H30=107.621 Si12-C13-H31=109.0541 Si12-C13-H32=113.119 H31-C13-H32=107.1398 Si12-C13-H33=112.1298 H31-C13-H33=107.1347 H32-C13-H33=107.9781 Si12-C14-H34=109.6881 Si12-C14-H35=112.0787 H34-C14-H35=107.0034 Si12-C14-H36=112.6277 H34-C14-H36=107.0284 H35-C14-H36=108.1371 Si12-C15-H37=112.2433 Si12-C15-H38=112.8817 H37-C15-H38=108.1487 Si12-C15-H39=109.2967 H37-C15-H39=106.9215 H38-C15-H39=107.0517 N3-C16-H40=109.142 N3-C16-H41=109.0673 H40-C16-H41=110.5413 N3-C16-H42=108.8313 H40-C16-H42=109.7732 H41-C16-H42=109.4563 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.655145 0.493280 -1.187011 2 6 0 3.007481 0.424062 -1.031349 3 7 0 3.560729 -0.199697 0.023879 4 6 0 2.765251 -0.767051 0.953075 5 6 0 1.409555 -0.729108 0.847194 6 6 0 0.793951 -0.098331 -0.249630 7 6 0 -0.686852 0.011718 -0.374976 8 14 0 -1.671568 -1.636405 -0.116037 9 6 0 -0.615285 -3.065676 -0.746290 10 6 0 -3.225407 -1.530922 -1.167520 11 6 0 -2.121973 -1.936222 1.688934 12 14 0 -1.237522 1.809200 0.142305 13 6 0 -3.105623 1.957733 0.023123 14 6 0 -0.438106 3.011654 -1.066795 15 6 0 -0.648131 2.205899 1.884205 16 6 0 5.045104 -0.286846 0.173681 17 1 0 1.257573 1.001683 -2.038907 18 1 0 3.678446 0.863371 -1.737745 19 1 0 3.255542 -1.245143 1.774613 20 1 0 0.819574 -1.185022 1.611335 21 1 0 -0.903346 0.280897 -1.412986 22 1 0 -1.197474 -3.985031 -0.730057 23 1 0 0.275340 -3.240657 -0.148826 24 1 0 -0.300471 -2.903372 -1.775316 25 1 0 -3.765351 -2.474640 -1.115596 26 1 0 -2.987448 -1.356603 -2.215022 27 1 0 -3.909307 -0.751651 -0.847622 28 1 0 -2.687848 -2.862853 1.766846 29 1 0 -2.745882 -1.146947 2.099670 30 1 0 -1.255395 -2.042411 2.338007 31 1 0 -3.394381 2.986267 0.232054 32 1 0 -3.629792 1.327216 0.735187 33 1 0 -3.472929 1.717677 -0.971608 34 1 0 -0.777486 4.024006 -0.855556 35 1 0 -0.707887 2.794327 -2.098454 36 1 0 0.646577 3.017992 -0.994807 37 1 0 0.436520 2.220561 1.958360 38 1 0 -1.028772 1.510960 2.627474 39 1 0 -0.998380 3.197523 2.165396 40 1 0 5.355223 -1.311643 0.035964 41 1 0 5.321445 0.063606 1.156185 42 1 0 5.507397 0.337513 -0.573341 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5348972 0.3112400 0.2397221 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1421.2250624801 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.67020543 A.U. after 16 cycles Convg = 0.5608D-08 -V/T = 2.0050 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000606214 0.005138245 0.001751127 2 6 0.000045317 -0.000230282 -0.000245833 3 7 0.000216126 -0.000076205 0.000083202 4 6 -0.000229014 0.000151879 0.000094363 5 6 -0.000142394 -0.000535730 -0.001236182 6 6 0.000520341 -0.006535718 -0.000712312 7 6 -0.014860518 0.000916566 -0.001152330 8 14 0.001284417 -0.006841861 -0.002251894 9 6 -0.000921739 -0.000637133 0.000717121 10 6 -0.000187969 0.000477332 0.000148864 11 6 -0.000228617 0.000603003 0.000453215 12 14 0.018557105 -0.007703629 -0.001022276 13 6 -0.001707257 0.000953754 0.000358218 14 6 -0.000308191 0.001023254 0.000938093 15 6 -0.001909202 -0.001792211 -0.000816291 16 6 0.000012242 0.000018870 -0.000005325 17 1 0.000732264 0.001433060 0.001064893 18 1 -0.000012072 0.000155062 0.000024663 19 1 0.000002573 -0.000090836 -0.000035533 20 1 0.000085010 -0.000329916 -0.000257025 21 1 -0.001768428 0.015370672 0.003668596 22 1 0.000011429 -0.000310510 -0.000239960 23 1 0.000006544 0.000086027 -0.000033114 24 1 0.000040468 0.000144401 0.000080138 25 1 -0.000090512 -0.000009888 -0.000025887 26 1 -0.000085907 0.000121503 -0.000156376 27 1 0.000407876 -0.000330128 0.000075877 28 1 0.000379715 -0.000059290 -0.000035489 29 1 -0.000806911 -0.000755278 -0.000110208 30 1 -0.000015852 -0.000182719 0.000060205 31 1 -0.000065067 -0.000017279 0.000035755 32 1 0.000703233 0.000441481 0.000738915 33 1 -0.000011709 -0.000253371 -0.000480812 34 1 0.000767860 0.000312205 -0.000423311 35 1 -0.000788712 -0.000248036 -0.000245279 36 1 -0.000151360 -0.001579560 -0.001261649 37 1 0.000291873 0.000481106 0.000377231 38 1 0.000264883 0.001293169 -0.000366893 39 1 0.000571319 -0.000602816 0.000435529 40 1 0.000000599 -0.000005588 0.000012278 41 1 -0.000001591 -0.000002705 -0.000009647 42 1 -0.000001959 0.000009099 0.000005343 ------------------------------------------------------------------- Cartesian Forces: Max 0.018557105 RMS 0.002875865 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.001570( 1) 3 N 2 -0.000753( 2) 1 -0.007195( 42) 4 C 3 0.000450( 3) 2 -0.004312( 43) 1 -0.004273( 82) 0 5 C 4 0.001489( 4) 3 -0.000690( 44) 2 -0.001868( 83) 0 6 C 1 0.000505( 5) 2 -0.008312( 45) 3 -0.007061( 84) 0 7 C 6 0.000493( 6) 1 0.012204( 46) 2 -0.004986( 85) 0 8 Si 7 -0.004561( 7) 6 0.011936( 47) 1 0.018735( 86) 0 9 C 8 -0.000334( 8) 7 -0.003151( 48) 6 -0.000382( 87) 0 10 C 8 0.000004( 9) 7 0.000568( 49) 6 -0.000552( 88) 0 11 C 8 -0.000523( 10) 7 -0.004318( 50) 6 0.000984( 89) 0 12 Si 7 0.004239( 11) 6 0.012392( 51) 1 -0.066114( 90) 0 13 C 12 -0.000739( 12) 7 -0.003119( 52) 6 -0.002166( 91) 0 14 C 12 0.000235( 13) 7 0.007174( 53) 6 0.002207( 92) 0 15 C 12 -0.000245( 14) 7 -0.000303( 54) 6 -0.000840( 93) 0 16 C 3 0.000003( 15) 2 0.000037( 55) 1 -0.000033( 94) 0 17 H 1 -0.001161( 16) 2 -0.001160( 56) 3 0.002528( 95) 0 18 H 2 0.000023( 17) 1 0.000030( 57) 6 -0.000266( 96) 0 19 H 4 -0.000017( 18) 3 0.000062( 58) 2 0.000164( 97) 0 20 H 5 0.000194( 19) 4 0.000384( 59) 3 0.000581( 98) 0 21 H 7 0.004660( 20) 6 -0.012128( 60) 1 0.027708( 99) 0 22 H 9 -0.000097( 21) 8 -0.000782( 61) 7 -0.000014( 100) 0 23 H 9 -0.000038( 22) 8 0.000153( 62) 7 0.000075( 101) 0 24 H 9 0.000029( 23) 8 0.000343( 63) 7 -0.000031( 102) 0 25 H 10 -0.000045( 24) 8 0.000157( 64) 7 -0.000063( 103) 0 26 H 10 0.000108( 25) 8 0.000356( 65) 7 0.000134( 104) 0 27 H 10 0.000193( 26) 8 -0.000855( 66) 7 -0.000499( 105) 0 28 H 11 0.000189( 27) 8 0.000686( 67) 7 0.000090( 106) 0 29 H 11 0.000670( 28) 8 -0.001597( 68) 7 -0.000806( 107) 0 30 H 11 0.000083( 29) 8 0.000024( 69) 7 0.000328( 108) 0 31 H 13 0.000024( 30) 12 -0.000097( 70) 7 0.000106( 109) 0 32 H 13 0.000434( 31) 12 -0.002030( 71) 7 -0.000493( 110) 0 33 H 13 0.000047( 32) 12 0.001053( 72) 7 -0.000334( 111) 0 34 H 14 -0.000350( 33) 12 -0.001730( 73) 7 -0.000370( 112) 0 35 H 14 0.000452( 34) 12 0.001187( 74) 7 0.000866( 113) 0 36 H 14 -0.001210( 35) 12 0.001201( 75) 7 -0.002878( 114) 0 37 H 15 0.000340( 36) 12 -0.000228( 76) 7 -0.001094( 115) 0 38 H 15 0.000586( 37) 12 -0.002342( 77) 7 0.000911( 116) 0 39 H 15 0.000289( 38) 12 0.001831( 78) 7 -0.000114( 117) 0 40 H 16 -0.000001( 39) 3 0.000027( 79) 2 -0.000005( 118) 0 41 H 16 -0.000002( 40) 3 -0.000019( 80) 2 -0.000006( 119) 0 42 H 16 0.000002( 41) 3 0.000010( 81) 2 -0.000018( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.066114198 RMS 0.007381066 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 130 on scan point 15 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00091 0.00300 0.00405 0.00565 0.00737 Eigenvalues --- 0.00863 0.01505 0.02278 0.03591 0.04116 Eigenvalues --- 0.04985 0.06936 0.07677 0.07751 0.07851 Eigenvalues --- 0.08002 0.08145 0.08218 0.08288 0.08510 Eigenvalues --- 0.08961 0.09097 0.09177 0.09355 0.10068 Eigenvalues --- 0.10445 0.10726 0.12994 0.13125 0.16067 Eigenvalues --- 0.17062 0.17773 0.17862 0.18325 0.18719 Eigenvalues --- 0.18807 0.19421 0.19641 0.19934 0.20137 Eigenvalues --- 0.20564 0.21134 0.21583 0.21798 0.22414 Eigenvalues --- 0.23096 0.24337 0.26394 0.28128 0.28577 Eigenvalues --- 0.29915 0.30129 0.30260 0.30679 0.31208 Eigenvalues --- 0.31462 0.31717 0.31984 0.32333 0.32572 Eigenvalues --- 0.33028 0.33127 0.33297 0.33683 0.33818 Eigenvalues --- 0.33994 0.34058 0.34210 0.34814 0.35098 Eigenvalues --- 0.35138 0.36012 0.36208 0.36408 0.37619 Eigenvalues --- 0.38099 0.38337 0.38368 0.38406 0.38418 Eigenvalues --- 0.38456 0.38504 0.38527 0.38584 0.38616 Eigenvalues --- 0.38677 0.38762 0.38991 0.39199 0.39289 Eigenvalues --- 0.39471 0.39566 0.39892 0.40305 0.40637 Eigenvalues --- 0.40815 0.41167 0.41247 0.41312 0.41612 Eigenvalues --- 0.42634 0.43799 0.44919 0.46748 0.47272 Eigenvalues --- 0.49211 0.50067 0.51844 0.54492 0.56261 Eigenvalues --- 0.58964 0.61761 0.67834 0.76338 0.83692 Eigenvalues --- 0.98523 2.14177 3.47356 24.156201000.00000 RFO step: Lambda=-1.06746734D-02. Linear search not attempted -- first point. Maximum step size ( 0.100) exceeded in Quadratic search. -- Step size scaled by 0.305 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57574 -0.00157 0.00000 0.00014 0.00014 2.57588 r2 2.54143 -0.00075 0.00000 -0.00035 -0.00035 2.54108 r3 2.54804 0.00045 0.00000 0.00012 0.00012 2.54815 r4 2.57069 0.00149 0.00000 -0.00045 -0.00045 2.57025 r5 2.65259 0.00050 0.00000 0.00015 0.00015 2.65274 r6 2.81601 0.00049 0.00000 0.00042 0.00042 2.81643 r7 3.66091 -0.00456 0.00000 -0.00142 -0.00142 3.65949 r8 3.56341 -0.00033 0.00000 0.00023 0.00023 3.56364 r9 3.55106 0.00000 0.00000 0.00007 0.00007 3.55113 r10 3.56086 -0.00052 0.00000 0.00015 0.00015 3.56101 r11 3.68461 0.00424 0.00000 0.00338 0.00338 3.68798 r12 3.54849 -0.00074 0.00000 -0.00040 -0.00040 3.54809 r13 3.55895 0.00024 0.00000 0.00008 0.00008 3.55903 r14 3.55498 -0.00025 0.00000 -0.00045 -0.00045 3.55453 r15 2.82412 0.00000 0.00000 -0.00009 -0.00009 2.82403 r16 2.01968 -0.00116 0.00000 -0.00047 -0.00047 2.01921 r17 2.01961 0.00002 0.00000 -0.00001 -0.00001 2.01960 r18 2.02111 -0.00002 0.00000 0.00002 0.00002 2.02113 r19 2.01754 0.00019 0.00000 0.00027 0.00027 2.01781 r20 2.06732 0.00466 0.00000 0.00126 0.00126 2.06858 r21 2.05661 -0.00010 0.00000 -0.00003 -0.00003 2.05658 r22 2.05346 -0.00004 0.00000 -0.00008 -0.00008 2.05338 r23 2.05655 0.00003 0.00000 0.00007 0.00007 2.05661 r24 2.05697 -0.00005 0.00000 0.00000 0.00000 2.05697 r25 2.05648 0.00011 0.00000 0.00000 0.00000 2.05648 r26 2.05043 0.00019 0.00000 -0.00007 -0.00007 2.05037 r27 2.05705 0.00019 0.00000 0.00004 0.00004 2.05709 r28 2.05357 0.00067 0.00000 0.00015 0.00015 2.05372 r29 2.05584 0.00008 0.00000 -0.00010 -0.00010 2.05574 r30 2.05704 0.00002 0.00000 0.00002 0.00002 2.05706 r31 2.05219 0.00043 0.00000 0.00001 0.00001 2.05220 r32 2.05453 0.00005 0.00000 -0.00014 -0.00014 2.05439 r33 2.05682 -0.00035 0.00000 0.00017 0.00017 2.05698 r34 2.05653 0.00045 0.00000 0.00001 0.00001 2.05654 r35 2.05430 -0.00121 0.00000 -0.00067 -0.00067 2.05363 r36 2.05467 0.00034 0.00000 0.00012 0.00012 2.05479 r37 2.05301 0.00059 0.00000 0.00000 0.00000 2.05301 r38 2.05717 0.00029 0.00000 0.00007 0.00007 2.05724 r39 2.03998 0.00000 0.00000 -0.00001 -0.00001 2.03997 r40 2.03924 0.00000 0.00000 0.00008 0.00008 2.03932 r41 2.03668 0.00000 0.00000 -0.00004 -0.00004 2.03665 a1 2.11919 -0.00719 0.00000 0.00063 0.00063 2.11981 a2 2.08653 -0.00431 0.00000 -0.00028 -0.00028 2.08625 a3 2.12065 -0.00069 0.00000 -0.00040 -0.00040 2.12026 a4 2.10719 -0.00831 0.00000 0.00001 0.00001 2.10720 a5 2.12042 0.01220 0.00000 0.00552 0.00552 2.12594 a6 2.01644 0.01194 0.00000 0.00342 0.00342 2.01986 a7 1.89170 -0.00315 0.00000 -0.00223 -0.00223 1.88947 a8 1.87314 0.00057 0.00000 0.00171 0.00171 1.87486 a9 1.96589 -0.00432 0.00000 0.00204 0.00204 1.96793 a10 1.90330 0.01239 0.00000 0.00146 0.00146 1.90476 a11 1.91458 -0.00312 0.00000 0.00000 0.00000 1.91457 a12 1.87380 0.00717 0.00000 0.00805 0.00805 1.88185 a13 1.93004 -0.00030 0.00000 -0.00495 -0.00495 1.92509 a14 2.11099 0.00004 0.00000 0.00070 0.00070 2.11169 a15 2.07631 -0.00116 0.00000 -0.00088 -0.00088 2.07544 a16 2.12532 0.00003 0.00000 -0.00057 -0.00057 2.12475 a17 2.03419 0.00006 0.00000 0.00010 0.00010 2.03429 a18 2.07498 0.00038 0.00000 -0.00020 -0.00020 2.07478 a19 1.86987 -0.01213 0.00000 -0.00363 -0.00363 1.86624 a20 1.91309 -0.00078 0.00000 -0.00001 -0.00001 1.91309 a21 1.97948 0.00015 0.00000 0.00046 0.00046 1.97994 a22 1.94447 0.00034 0.00000 -0.00021 -0.00021 1.94426 a23 1.91220 0.00016 0.00000 -0.00075 -0.00075 1.91145 a24 1.94635 0.00036 0.00000 0.00122 0.00122 1.94757 a25 1.97853 -0.00085 0.00000 -0.00047 -0.00047 1.97806 a26 1.90526 0.00069 0.00000 0.00014 0.00014 1.90540 a27 1.96462 -0.00160 0.00000 -0.00058 -0.00058 1.96404 a28 1.97864 0.00002 0.00000 0.00103 0.00103 1.97968 a29 1.90335 -0.00010 0.00000 -0.00066 -0.00066 1.90269 a30 1.97430 -0.00203 0.00000 -0.00007 -0.00007 1.97423 a31 1.95703 0.00105 0.00000 0.00047 0.00047 1.95751 a32 1.91442 -0.00173 0.00000 -0.00494 -0.00494 1.90948 a33 1.95614 0.00119 0.00000 0.00335 0.00335 1.95949 a34 1.96572 0.00120 0.00000 0.00143 0.00143 1.96715 a35 1.95901 -0.00023 0.00000 -0.00080 -0.00080 1.95821 a36 1.97016 -0.00234 0.00000 -0.00284 -0.00284 1.96732 a37 1.90759 0.00183 0.00000 0.00347 0.00347 1.91106 a38 1.90489 0.00003 0.00000 -0.00020 -0.00020 1.90469 a39 1.90358 -0.00002 0.00000 0.00019 0.00019 1.90377 a40 1.89946 0.00001 0.00000 -0.00001 -0.00001 1.89945 d1 -0.00359 -0.00427 0.00000 0.00107 0.00107 -0.00252 d2 0.00466 -0.00187 0.00000 -0.00046 -0.00046 0.00420 d3 -0.00941 -0.00706 0.00000 -0.00150 -0.00150 -0.01091 d4 3.10005 -0.00499 0.00000 -0.01134 -0.01134 3.08871 d6 5.71225 -0.00038 0.00000 -0.00274 -0.00274 5.70951 d7 3.66852 -0.00055 0.00000 -0.00154 -0.00154 3.66699 d8 1.54594 0.00098 0.00000 -0.00250 -0.00250 1.54344 d10 3.16079 -0.00217 0.00000 0.00889 0.00889 3.16968 d11 1.08899 0.00221 0.00000 0.00795 0.00795 1.09694 d12 5.29708 -0.00084 0.00000 0.00862 0.00862 5.30569 d13 3.12566 -0.00003 0.00000 0.00121 0.00121 3.12688 d14 3.13797 0.00253 0.00000 0.00379 0.00379 3.14176 d15 3.13508 -0.00027 0.00000 -0.00156 -0.00156 3.13351 d16 3.14759 0.00016 0.00000 -0.00012 -0.00012 3.14747 d17 3.15030 0.00058 0.00000 0.00017 0.00017 3.15047 d18 6.61720 0.02771 0.00000 0.06355 0.06355 6.68075 d19 3.26855 -0.00001 0.00000 0.00875 0.00875 3.27730 d20 1.18029 0.00008 0.00000 0.00878 0.00878 1.18907 d21 5.33534 -0.00003 0.00000 0.00902 0.00902 5.34436 d22 3.05803 -0.00006 0.00000 -0.01054 -0.01054 3.04749 d23 0.99269 0.00013 0.00000 -0.01070 -0.01070 0.98199 d24 5.14735 -0.00050 0.00000 -0.01169 -0.01169 5.13566 d25 3.12263 0.00009 0.00000 -0.00059 -0.00059 3.12204 d26 1.05114 -0.00081 0.00000 -0.00057 -0.00057 1.05057 d27 5.19708 0.00033 0.00000 -0.00012 -0.00012 5.19696 d28 3.22427 0.00011 0.00000 -0.00425 -0.00425 3.22002 d29 1.14543 -0.00049 0.00000 -0.00395 -0.00395 1.14148 d30 5.29223 -0.00033 0.00000 -0.00453 -0.00453 5.28770 d31 3.07197 -0.00037 0.00000 -0.01556 -0.01556 3.05641 d32 1.00017 0.00087 0.00000 -0.01378 -0.01378 0.98639 d33 5.15040 -0.00288 0.00000 -0.01977 -0.01977 5.13063 d34 1.11129 -0.00109 0.00000 -0.01482 -0.01482 1.09648 d35 -1.02742 0.00091 0.00000 -0.01048 -0.01048 -1.03790 d36 3.17862 -0.00011 0.00000 -0.01200 -0.01200 3.16661 d37 -1.93651 -0.00001 0.00000 -0.00706 -0.00706 -1.94357 d38 2.23726 -0.00001 0.00000 -0.00721 -0.00721 2.23005 d39 0.15411 -0.00002 0.00000 -0.00752 -0.00752 0.14659 d5 8.62196 0.01874 0.00000 0.05757 0.05757 8.67954 d9 4.97419 -0.06611 0.00000 0.00000 0.00000 4.97419 Item Value Threshold Converged? Maximum Force 0.027708 0.002500 NO RMS Force 0.004267 0.001667 NO Maximum Displacement 0.063550 0.010000 NO RMS Displacement 0.009167 0.006667 NO Predicted change in Energy=-2.813050D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.363098( 1) 3 3 N 2 1.344680( 2) 1 121.456( 42) 4 4 C 3 1.348425( 3) 2 119.534( 43) 1 -0.145( 82) 0 5 5 C 4 1.360118( 4) 3 121.482( 44) 2 0.241( 83) 0 6 6 C 1 1.403768( 5) 2 120.734( 45) 3 -0.625( 84) 0 7 7 C 6 1.490392( 6) 1 121.807( 46) 2 176.970( 85) 0 8 8 Si 7 1.936518( 7) 6 115.729( 47) 1 497.301( 86) 0 9 9 C 8 1.885797( 8) 7 108.259( 48) 6 327.131( 87) 0 10 10 C 8 1.879175( 9) 7 107.421( 49) 6 210.103( 88) 0 11 11 C 8 1.884403( 10) 7 112.754( 50) 6 88.433( 89) 0 12 12 Si 7 1.951597( 11) 6 109.135( 51) 1 285.000( 90) 0 13 13 C 12 1.877570( 12) 7 109.697( 52) 6 181.609( 91) 0 14 14 C 12 1.883359( 13) 7 107.822( 53) 6 62.850( 92) 0 15 15 C 12 1.880978( 14) 7 110.300( 54) 6 303.994( 93) 0 16 16 C 3 1.494410( 15) 2 120.991( 55) 1 179.157( 94) 0 17 17 H 1 1.068522( 16) 2 118.914( 56) 3 180.009( 95) 0 18 18 H 2 1.068724( 17) 1 121.739( 57) 6 179.537( 96) 0 19 19 H 4 1.069536( 18) 3 116.556( 58) 2 180.337( 97) 0 20 20 H 5 1.067780( 19) 4 118.876( 59) 3 180.508( 98) 0 21 21 H 7 1.094644( 20) 6 106.928( 60) 1 382.779( 99) 0 22 22 H 9 1.088293( 21) 8 109.612( 61) 7 187.775(100) 0 23 23 H 9 1.086599( 22) 8 113.442( 62) 7 68.129(101) 0 24 24 H 9 1.088313( 23) 8 111.398( 63) 7 306.209(102) 0 25 25 H 10 1.088502( 24) 8 109.518( 64) 7 174.609(103) 0 26 26 H 10 1.088241( 25) 8 111.588( 65) 7 56.264(104) 0 27 27 H 10 1.085008( 26) 8 113.334( 66) 7 294.252(105) 0 28 28 H 11 1.088568( 27) 8 109.171( 67) 7 178.880(106) 0 29 29 H 11 1.086782( 28) 8 112.531( 68) 7 60.193(107) 0 30 30 H 11 1.087849( 29) 8 113.427( 69) 7 297.764(108) 0 31 31 H 13 1.088547( 30) 12 109.016( 70) 7 184.494(109) 0 32 32 H 13 1.085979( 31) 12 113.115( 71) 7 65.402(110) 0 33 33 H 13 1.087137( 32) 12 112.157( 72) 7 302.963(111) 0 34 34 H 14 1.088509( 33) 12 109.405( 73) 7 175.119(112) 0 35 35 H 14 1.088273( 34) 12 112.271( 74) 7 56.516(113) 0 36 36 H 14 1.086733( 35) 12 112.709( 75) 7 293.964(114) 0 37 37 H 15 1.087348( 36) 12 112.197( 76) 7 62.823(115) 0 38 38 H 15 1.086404( 37) 12 112.719( 77) 7 -59.467(116) 0 39 39 H 15 1.088645( 38) 12 109.496( 78) 7 181.434(117) 0 40 40 H 16 1.079505( 39) 3 109.131( 79) 2 -111.358(118) 0 41 41 H 16 1.079161( 40) 3 109.078( 80) 2 127.772(119) 0 42 42 H 16 1.077746( 41) 3 108.831( 81) 2 8.399(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.363098 3 7 0 1.147062 0.000000 2.064820 4 6 0 2.326305 -0.002961 1.410888 5 6 0 2.384973 -0.001093 0.052038 6 6 0 1.206537 0.013167 -0.717398 7 6 0 1.236091 -0.053457 -2.206007 8 14 0 2.488832 1.139636 -3.076220 9 6 0 2.621253 2.712367 -2.044130 10 6 0 1.769044 1.584864 -4.754010 11 6 0 4.199421 0.376409 -3.282008 12 14 0 0.839520 -1.878377 -2.772688 13 6 0 0.920991 -1.991413 -4.645081 14 6 0 -0.907766 -2.291659 -2.204153 15 6 0 2.042544 -3.085063 -1.975994 16 6 0 1.134994 0.018851 3.559062 17 1 0 -0.935329 0.000153 -0.516623 18 1 0 -0.908896 -0.002575 1.925301 19 1 0 3.208419 -0.008445 2.015663 20 1 0 3.341292 -0.011876 -0.422824 21 1 0 0.262385 0.299616 -2.560241 22 1 0 3.211310 3.452819 -2.580735 23 1 0 3.100826 2.558466 -1.081310 24 1 0 1.642289 3.151852 -1.862725 25 1 0 2.400217 2.330383 -5.234279 26 1 0 0.775864 2.019837 -4.660950 27 1 0 1.700120 0.739147 -5.430216 28 1 0 4.848243 1.085703 -3.792804 29 1 0 4.181930 -0.528956 -3.882926 30 1 0 4.681649 0.134636 -2.337330 31 1 0 0.620642 -2.991227 -4.953462 32 1 0 1.918316 -1.820739 -5.039499 33 1 0 0.244497 -1.290664 -5.127960 34 1 0 -1.188273 -3.273276 -2.581769 35 1 0 -1.642799 -1.583818 -2.582343 36 1 0 -0.998594 -2.330765 -1.121929 37 1 0 1.957597 -3.094416 -0.892010 38 1 0 3.077578 -2.875756 -2.231276 39 1 0 1.825869 -4.094808 -2.320401 40 1 0 1.510850 0.970241 3.903911 41 1 0 1.750624 -0.787516 3.926978 42 1 0 0.121981 -0.118090 3.900513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363098 0.000000 3 N 2.362040 1.344680 0.000000 4 C 2.720718 2.326797 1.348425 0.000000 5 C 2.385541 2.721576 2.362989 1.360118 0.000000 6 C 1.403768 2.405072 2.782885 2.404942 1.407461 7 C 2.529277 3.777471 4.272089 3.777968 2.534055 8 Si 4.117789 5.215420 5.434097 4.633151 3.331373 9 C 4.290264 5.083021 5.139420 4.404220 3.436948 10 C 5.314313 6.562036 7.028164 6.390438 5.098306 11 C 5.343070 6.273263 6.168237 5.067125 3.814523 12 Si 3.452664 4.619288 5.198496 4.819753 3.727156 13 C 5.137191 6.396262 7.002828 6.527144 5.307310 14 C 3.306665 4.336015 5.262903 5.363383 4.602089 15 C 4.194538 4.983888 5.162139 4.588120 3.706891 16 C 3.735705 2.472008 1.494410 2.456491 3.723179 17 H 1.068522 2.099569 3.316654 3.788609 3.368647 18 H 2.129057 1.068724 2.060688 3.275843 3.789286 19 H 3.789053 3.274120 2.061961 1.069536 2.129305 20 H 3.367959 3.788653 3.317101 2.095895 1.067780 21 H 2.591033 3.943502 4.718433 4.485664 3.379320 22 H 5.375376 6.147218 6.145263 5.353383 4.420841 23 H 4.162943 4.704891 4.501230 3.656753 2.889336 24 H 4.012608 4.799710 5.060141 4.597528 3.762839 25 H 6.212037 7.397102 7.763886 7.043309 5.777643 26 H 5.138692 6.400848 7.032319 6.585043 5.374537 27 H 5.737943 7.041723 7.551674 6.909670 5.574234 28 H 6.250565 7.160135 7.013505 5.884197 4.693786 29 H 5.731094 6.729717 6.698201 5.634224 4.357939 30 H 5.234413 5.969014 5.647155 4.428964 3.316960 31 H 5.819744 7.016521 7.647276 7.234913 6.091698 32 H 5.691360 6.927358 7.374366 6.714036 5.427028 33 H 5.293540 6.622645 7.363187 6.982022 5.751261 34 H 4.334958 5.261968 6.144828 6.244080 5.514727 35 H 3.446122 4.557825 5.646939 5.847972 5.066352 36 H 2.772793 3.550355 4.493515 4.784223 4.272482 37 H 3.768724 4.300361 4.356056 3.872516 3.262288 38 H 4.766556 5.537236 5.518452 4.699226 3.735895 39 H 5.048318 5.802535 6.038079 5.560231 4.764406 40 H 4.297041 3.111232 2.110916 2.797723 4.067494 41 H 4.371043 3.202865 2.110000 2.697710 4.004500 42 H 3.904207 2.543089 2.105826 3.327240 4.466048 6 7 8 9 10 6 C 0.000000 7 C 1.490392 0.000000 8 Si 2.911572 1.936518 0.000000 9 C 3.323750 3.097525 1.885797 0.000000 10 C 4.368166 3.075785 1.879175 3.056300 0.000000 11 C 3.958096 3.181806 1.884403 3.078904 3.087699 12 Si 2.817243 1.951597 3.452646 4.977981 4.096790 13 C 4.418888 3.131141 3.837045 5.637498 3.677066 14 C 3.463082 3.099302 4.906237 6.125345 5.356726 15 C 3.447028 3.145458 4.388365 5.826640 5.440624 16 C 4.277063 5.766408 6.864110 6.392163 8.483017 17 H 2.151294 2.751718 4.424346 4.726379 5.270710 18 H 3.385139 4.655240 6.153407 5.965672 7.369160 19 H 3.387864 4.659892 5.269076 4.922347 7.102035 20 H 2.155129 2.759228 3.015490 3.250937 4.876547 21 H 2.090346 1.094644 2.434940 3.413502 2.955419 22 H 4.395719 4.041768 2.473520 1.088293 3.208195 23 H 3.193635 3.400635 2.523348 1.086599 4.026198 24 H 3.369420 3.249129 2.497643 1.088313 3.291055 25 H 5.215033 4.025955 2.466364 3.220531 1.088502 26 H 4.445650 3.246091 2.494069 3.276096 1.088241 27 H 4.793884 3.352472 2.514708 4.025874 1.085008 28 H 4.885742 4.106489 2.466418 3.265483 3.264129 29 H 4.378062 3.422882 2.510289 4.040180 3.324010 30 H 3.836058 3.453187 2.522782 3.312989 4.052995 31 H 5.226269 4.069125 4.906953 6.708027 4.722204 32 H 4.748726 3.408431 3.597746 5.478632 3.420807 33 H 4.698782 3.324417 3.892690 5.584195 3.276086 34 H 4.473444 4.047959 5.765360 7.115439 6.088176 35 H 3.761262 3.282017 4.973076 6.076924 5.137835 36 H 3.243496 3.369744 5.293872 6.275901 6.015312 37 H 3.201821 3.390367 4.793765 5.957059 6.070112 38 H 3.760120 3.370027 4.145349 5.609846 5.289005 39 H 4.452937 4.085761 5.330120 6.859051 6.179349 40 H 4.729175 6.201173 7.050346 6.296602 8.683549 41 H 4.744192 6.198152 7.300935 6.975765 8.999337 42 H 4.745376 6.207657 7.473866 7.042487 8.972939 11 12 13 14 15 11 C 0.000000 12 Si 4.078284 0.000000 13 C 4.267628 1.877570 0.000000 14 C 5.862057 1.883359 3.064740 0.000000 15 C 4.282474 1.880978 3.094830 3.063638 0.000000 16 C 7.504585 6.616482 8.449551 6.536511 6.410521 17 H 5.844191 3.430567 4.945344 2.846211 4.529464 18 H 7.304423 5.352260 7.104497 4.721472 5.782114 19 H 5.403287 5.660091 7.316419 6.321621 5.172830 20 H 3.010330 3.906987 5.253939 5.140529 3.680158 21 H 4.003385 2.263156 3.166881 2.865442 3.868638 22 H 3.306425 5.838141 6.256737 7.078674 6.669005 23 H 3.288062 5.259262 6.176855 6.391658 5.811182 24 H 4.031919 5.174521 5.891939 6.020893 6.250771 25 H 3.296439 5.119460 4.605778 6.441094 6.330198 26 H 4.040183 4.331935 4.013906 5.240177 5.905376 27 H 3.315552 3.828123 2.946089 5.137542 5.164638 28 H 1.088568 5.088837 5.061455 6.860176 5.344907 29 H 1.086782 3.771640 3.654228 5.641844 3.840187 30 H 1.087849 4.359325 4.897790 6.094769 4.178744 31 H 5.190605 2.458072 1.088547 3.222441 3.300897 32 H 3.622110 2.511087 1.085979 4.030843 3.316475 33 H 4.672055 2.499353 1.087137 3.298234 4.048176 34 H 6.545058 2.468631 3.217052 1.088509 3.292501 35 H 6.201899 2.506971 3.315726 1.088273 4.025313 36 H 6.246127 2.511637 4.026483 1.086733 3.247601 37 H 4.773311 2.503157 4.046815 3.252145 1.087348 38 H 3.597103 2.509341 3.355500 4.028011 1.086404 39 H 5.152690 2.467795 3.263006 3.276831 1.088645 40 H 7.695355 7.289875 9.066675 7.334722 7.162505 41 H 7.702000 6.848767 8.695852 6.849836 6.341058 42 H 8.273974 6.938666 8.784927 6.561382 6.857465 16 17 18 19 20 16 C 0.000000 17 H 4.571411 0.000000 18 H 2.616701 2.442069 0.000000 19 H 2.584940 4.856253 4.118311 0.000000 20 H 4.552374 4.277666 4.855705 2.442106 0.000000 21 H 6.187580 2.387587 4.645784 5.450955 3.761017 22 H 7.334871 5.777203 7.015711 5.753888 4.083821 23 H 5.643331 4.811900 5.628189 4.023909 2.664224 24 H 6.282421 4.288276 5.550504 5.242340 3.868992 25 H 9.179696 6.229937 8.225114 7.660611 5.433406 26 H 8.467675 4.917596 7.092761 7.389750 5.354530 27 H 9.035780 5.624509 7.839690 7.633804 5.322730 28 H 8.305198 6.735093 8.186923 6.133878 3.851279 29 H 8.060216 6.148031 7.741388 6.001000 3.598104 30 H 6.881831 5.906225 7.031575 4.597763 2.341657 31 H 9.043682 5.572695 7.654339 8.010135 6.066724 32 H 8.827964 5.649367 7.733518 7.397573 5.158541 33 H 8.830185 4.931797 7.262092 7.839660 5.776136 34 H 7.344759 3.878679 5.575771 7.150273 5.984541 35 H 6.928314 2.697531 4.832990 6.867151 5.654704 36 H 5.655491 2.409061 3.835900 5.739043 4.969970 37 H 5.493737 4.252798 5.070849 4.420671 3.411275 38 H 6.758728 5.226309 6.436170 5.125923 3.397330 39 H 7.208855 5.257997 6.500100 6.116474 4.750540 40 H 1.079505 5.144510 3.273597 2.721222 4.799553 41 H 1.079161 5.251700 3.419925 2.526904 4.696021 42 H 1.077746 4.543455 2.231035 3.618118 5.391334 21 22 23 24 25 21 H 0.000000 22 H 4.317322 0.000000 23 H 3.917446 1.749386 0.000000 24 H 3.244366 1.751556 1.757853 0.000000 25 H 3.980555 2.993164 4.217822 3.551991 0.000000 26 H 2.763295 3.508864 4.302254 3.140415 1.750333 27 H 3.239911 4.215122 4.917813 4.307143 1.749446 28 H 4.813235 3.122803 3.546082 4.274613 3.101598 29 H 4.218869 4.300272 4.306973 4.907070 3.629942 30 H 4.427957 3.637511 3.154607 4.308892 4.291684 31 H 4.084789 7.339422 7.207216 6.952253 5.618298 32 H 3.658515 5.960519 6.020219 5.907178 4.183538 33 H 3.020346 6.147436 6.272941 5.687840 4.215497 34 H 3.856220 8.037207 7.393035 7.057717 7.163384 35 H 2.679093 6.995004 6.474070 5.808288 6.220909 36 H 3.252340 7.300771 6.380555 6.130427 7.084465 37 H 4.144417 6.876764 5.770432 6.329105 6.962734 38 H 4.256350 6.339627 5.554614 6.207088 6.048201 39 H 4.670436 7.678144 6.886720 7.263418 7.078393 40 H 6.617678 7.148804 5.468355 6.166911 9.281567 41 H 6.743939 7.903440 6.172648 7.003643 9.699066 42 H 6.475766 8.018848 6.391872 6.798439 9.727785 26 27 28 29 30 26 H 0.000000 27 H 1.756755 0.000000 28 H 4.267382 3.565375 0.000000 29 H 4.324691 3.187722 1.749063 0.000000 30 H 4.920198 4.338306 1.746622 1.754691 0.000000 31 H 5.021994 3.912577 5.986743 4.459999 5.753863 32 H 4.024739 2.598709 4.311164 2.851371 4.331423 33 H 3.385243 2.516015 5.350162 4.199248 5.432073 34 H 6.016468 5.705787 7.543662 6.169553 6.791878 35 H 4.812158 4.968063 7.122161 6.060669 6.558334 36 H 5.882271 5.938750 7.279514 6.140639 6.310354 37 H 6.461965 5.946244 5.851823 4.524911 4.464996 38 H 5.930264 5.019774 4.611592 3.074900 3.412734 39 H 6.630955 5.749251 6.175792 4.550582 5.103328 40 H 8.660179 9.338906 8.389931 8.367621 7.050198 41 H 9.087568 9.481051 8.526384 8.183684 6.977308 42 H 8.848556 9.501994 9.108995 8.788283 7.730791 31 32 33 34 35 31 H 0.000000 32 H 1.749685 0.000000 33 H 1.750385 1.757975 0.000000 34 H 2.996106 4.219146 3.530817 0.000000 35 H 3.567376 4.333046 3.182450 1.749533 0.000000 36 H 4.211743 4.910789 4.321501 1.747981 1.762310 37 H 4.277089 4.338832 4.912383 3.575441 4.254642 38 H 3.668809 3.216064 4.350821 4.298645 4.906557 39 H 3.098947 3.545903 4.271575 3.135009 4.290145 40 H 9.743652 9.377643 9.396278 8.207116 7.651157 41 H 9.219295 9.027369 9.193121 7.561739 7.383811 42 H 9.321826 9.276295 9.105123 7.327479 6.876789 36 37 38 39 40 36 H 0.000000 37 H 3.061877 0.000000 38 H 4.259442 1.759490 0.000000 39 H 3.539177 1.748839 1.749515 0.000000 40 H 6.515599 6.302529 7.408566 8.030941 0.000000 41 H 5.952418 5.346706 6.636689 7.069199 1.774185 42 H 5.601478 5.932645 7.344325 7.577420 1.764492 41 42 41 H 0.000000 42 H 1.761053 0.000000 Interatomic angles: C1-C2-N3=121.4565 C2-N3-C4=119.5336 N3-C4-C5=121.4818 C2-C1-C6=120.7339 C1-C6-C7=121.8073 C6-C7-Si8=115.7293 C7-Si8-C9=108.2587 C7-Si8-C10=107.4214 C9-Si8-C10=108.5388 C7-Si8-C11=112.7539 C9-Si8-C11=109.5001 C10-Si8-C11=110.2528 C6-C7-Si12=109.1348 Si8-C7-Si12=125.2455 C7-Si12-C13=109.697 C7-Si12-C14=107.8221 C13-Si12-C14=109.1526 C7-Si12-C15=110.2997 C13-Si12-C15=110.8554 C14-Si12-C15=108.9493 C2-N3-C16=120.991 C4-N3-C16=119.4718 C2-C1-H17=118.9138 C6-C1-H17=120.3492 C1-C2-H18=121.739 N3-C2-H18=116.8044 N3-C4-H19=116.556 C5-C4-H19=121.9622 C4-C5-H20=118.8764 C6-C7-H21=106.9276 Si8-C7-H21=103.3732 Si12-C7-H21= 91.541 Si8-C9-H22=109.6118 Si8-C9-H23=113.4421 H22-C9-H23=107.096 Si8-C9-H24=111.398 H22-C9-H24=107.1662 H23-C9-H24=107.8488 Si8-C10-H25=109.5181 Si8-C10-H26=111.5878 H25-C10-H26=107.0481 Si8-C10-H27=113.3343 H25-C10-H27=107.2 H26-C10-H27=107.8707 Si8-C11-H28=109.1712 Si8-C11-H29=112.5312 H28-C11-H29=107.0348 Si8-C11-H30=113.427 H28-C11-H30=106.7432 H29-C11-H30=107.5866 Si12-C13-H31=109.0163 Si12-C13-H32=113.115 H31-C13-H32=107.1486 Si12-C13-H33=112.1568 H31-C13-H33=107.1282 H32-C13-H33=107.9898 Si12-C14-H34=109.4052 Si12-C14-H35=112.2705 H34-C14-H35=106.9745 Si12-C14-H36=112.7094 H34-C14-H36=106.9467 H35-C14-H36=108.2417 Si12-C15-H37=112.1972 Si12-C15-H38=112.7189 H37-C15-H38=108.0796 Si12-C15-H39=109.4956 H37-C15-H39=106.9691 H38-C15-H39=107.0963 N3-C16-H40=109.1305 N3-C16-H41=109.0781 H40-C16-H41=110.5488 N3-C16-H42=108.8306 H40-C16-H42=109.7573 H41-C16-H42=109.4661 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.677194 0.508720 -1.199488 2 6 0 3.027003 0.438107 -1.023227 3 7 0 3.564733 -0.206305 0.027364 4 6 0 2.755545 -0.795044 0.931162 5 6 0 1.401952 -0.757332 0.803550 6 6 0 0.801825 -0.104849 -0.289639 7 6 0 -0.677998 0.012987 -0.421952 8 14 0 -1.681291 -1.615788 -0.120958 9 6 0 -0.637775 -3.070531 -0.713434 10 6 0 -3.232891 -1.524130 -1.177100 11 6 0 -2.138658 -1.865960 1.689900 12 14 0 -1.230808 1.797086 0.143839 13 6 0 -3.098956 1.946562 0.030035 14 6 0 -0.438850 3.043657 -1.024880 15 6 0 -0.637105 2.139365 1.895535 16 6 0 5.046535 -0.293270 0.200456 17 1 0 1.293754 1.031175 -2.049049 18 1 0 3.708180 0.892971 -1.709716 19 1 0 3.233433 -1.289344 1.750428 20 1 0 0.800431 -1.230554 1.548123 21 1 0 -0.886483 0.248679 -1.470393 22 1 0 -1.231328 -3.982205 -0.683011 23 1 0 0.246078 -3.244377 -0.105750 24 1 0 -0.312944 -2.932933 -1.742987 25 1 0 -3.776163 -2.464807 -1.107683 26 1 0 -2.993710 -1.370602 -2.227572 27 1 0 -3.914372 -0.736791 -0.872267 28 1 0 -2.715490 -2.783752 1.789411 29 1 0 -2.754134 -1.059303 2.079243 30 1 0 -1.275348 -1.965904 2.344211 31 1 0 -3.388375 2.967945 0.270762 32 1 0 -3.621863 1.293860 0.722783 33 1 0 -3.466789 1.737110 -0.971312 34 1 0 -0.799089 4.042707 -0.786183 35 1 0 -0.694815 2.853810 -2.065447 36 1 0 0.644281 3.068840 -0.940137 37 1 0 0.447713 2.136158 1.969598 38 1 0 -1.026425 1.426768 2.617275 39 1 0 -0.973913 3.126663 2.206906 40 1 0 5.360503 -1.315585 0.053392 41 1 0 5.306202 0.043792 1.192198 42 1 0 5.519991 0.341943 -0.530215 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5399413 0.3107725 0.2400979 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1422.5337382811 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.67302119 A.U. after 12 cycles Convg = 0.6998D-08 -V/T = 2.0050 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000433927 0.005904471 0.000745356 2 6 0.000007845 -0.000109689 -0.000021117 3 7 0.000275664 -0.000038572 -0.000058380 4 6 -0.000223642 0.000114058 0.000227367 5 6 -0.000215177 -0.000648371 -0.000927507 6 6 0.002326728 -0.008231715 0.000549611 7 6 -0.014218485 0.002512712 -0.001688644 8 14 0.000719830 -0.005289771 -0.001732338 9 6 -0.000592559 -0.000370691 0.000546100 10 6 -0.000117324 0.000333191 0.000111780 11 6 -0.000222381 0.000412860 0.000435279 12 14 0.014936243 -0.005341109 -0.000211621 13 6 -0.001135213 0.000649964 0.000219819 14 6 -0.000254929 0.000945151 0.000635422 15 6 -0.001264631 -0.001329905 -0.000743545 16 6 -0.000068406 0.000029535 0.000029714 17 1 0.000417678 0.000790952 0.000626503 18 1 -0.000016996 0.000082955 0.000028303 19 1 -0.000005641 -0.000083132 -0.000029747 20 1 -0.000177837 -0.000389750 0.000062939 21 1 -0.000921867 0.010796631 0.002441057 22 1 -0.000033897 -0.000215121 -0.000201247 23 1 -0.000046404 0.000243894 -0.000099944 24 1 0.000066885 0.000141525 0.000024956 25 1 -0.000065501 0.000000082 -0.000026606 26 1 -0.000050759 0.000070503 -0.000098885 27 1 0.000259754 -0.000274494 0.000029259 28 1 0.000268705 -0.000094033 -0.000074382 29 1 -0.000665053 -0.000636108 -0.000116961 30 1 0.000010229 -0.000225370 0.000085446 31 1 -0.000002310 -0.000016564 -0.000002618 32 1 0.000569753 0.000364132 0.000516510 33 1 -0.000023541 -0.000161687 -0.000333066 34 1 0.000532034 0.000246667 -0.000343479 35 1 -0.000532104 -0.000165064 -0.000137219 36 1 -0.000127380 -0.001026684 -0.000749467 37 1 0.000174333 0.000353083 0.000278524 38 1 0.000416604 0.000979277 -0.000331160 39 1 0.000449454 -0.000320399 0.000339472 40 1 0.000012622 -0.000013439 0.000019399 41 1 -0.000010785 0.000015132 -0.000037594 42 1 -0.000017611 -0.000005108 0.000012711 ------------------------------------------------------------------- Cartesian Forces: Max 0.014936243 RMS 0.002431288 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000694( 1) 3 N 2 -0.000733( 2) 1 -0.004204( 42) 4 C 3 -0.000219( 3) 2 -0.003451( 43) 1 -0.005227( 82) 0 5 C 4 0.000845( 4) 3 -0.001140( 44) 2 -0.002245( 83) 0 6 C 1 0.000686( 5) 2 -0.003795( 45) 3 -0.006840( 84) 0 7 C 6 0.001074( 6) 1 0.005892( 46) 2 -0.004106( 85) 0 8 Si 7 -0.003438( 7) 6 0.011172( 47) 1 0.015286( 86) 0 9 C 8 -0.000062( 8) 7 -0.001317( 48) 6 -0.001053( 87) 0 10 C 8 0.000007( 9) 7 0.000235( 49) 6 -0.000487( 88) 0 11 C 8 -0.000369( 10) 7 -0.004332( 50) 6 0.001131( 89) 0 12 Si 7 0.001969( 11) 6 0.009166( 51) 1 -0.053959( 90) 0 13 C 12 -0.000476( 12) 7 -0.002630( 52) 6 -0.000982( 91) 0 14 C 12 0.000175( 13) 7 0.003667( 53) 6 0.001812( 92) 0 15 C 12 -0.000133( 14) 7 -0.000807( 54) 6 -0.001783( 93) 0 16 C 3 0.000025( 15) 2 -0.000193( 55) 1 0.000003( 94) 0 17 H 1 -0.000668( 16) 2 -0.000700( 56) 3 0.001398( 95) 0 18 H 2 0.000029( 17) 1 0.000031( 57) 6 -0.000143( 96) 0 19 H 4 -0.000021( 18) 3 0.000043( 58) 2 0.000150( 97) 0 20 H 5 -0.000183( 19) 4 0.000040( 59) 3 0.000692( 98) 0 21 H 7 0.003512( 20) 6 -0.008566( 60) 1 0.019175( 99) 0 22 H 9 -0.000066( 21) 8 -0.000589( 61) 7 0.000075( 100) 0 23 H 9 -0.000144( 22) 8 0.000453( 62) 7 0.000090( 101) 0 24 H 9 0.000001( 23) 8 0.000300( 63) 7 -0.000118( 102) 0 25 H 10 -0.000026( 24) 8 0.000126( 64) 7 -0.000047( 103) 0 26 H 10 0.000066( 25) 8 0.000221( 65) 7 0.000071( 104) 0 27 H 10 0.000179( 26) 8 -0.000584( 66) 7 -0.000328( 105) 0 28 H 11 0.000134( 27) 8 0.000536( 67) 7 -0.000053( 106) 0 29 H 11 0.000605( 28) 8 -0.001257( 68) 7 -0.000656( 107) 0 30 H 11 0.000129( 29) 8 0.000090( 69) 7 0.000376( 108) 0 31 H 13 0.000017( 30) 12 -0.000004( 70) 7 -0.000005( 109) 0 32 H 13 0.000393( 31) 12 -0.001487( 71) 7 -0.000398( 110) 0 33 H 13 0.000058( 32) 12 0.000707( 72) 7 -0.000238( 111) 0 34 H 14 -0.000240( 33) 12 -0.001246( 73) 7 -0.000373( 112) 0 35 H 14 0.000300( 34) 12 0.000833( 74) 7 0.000522( 113) 0 36 H 14 -0.000699( 35) 12 0.000862( 75) 7 -0.001864( 114) 0 37 H 15 0.000261( 36) 12 -0.000212( 76) 7 -0.000746( 115) 0 38 H 15 0.000663( 37) 12 -0.001688( 77) 7 0.000673( 116) 0 39 H 15 0.000100( 38) 12 0.001317( 78) 7 -0.000030( 117) 0 40 H 16 -0.000001( 39) 3 0.000042( 79) 2 -0.000033( 118) 0 41 H 16 -0.000030( 40) 3 -0.000059( 80) 2 0.000001( 119) 0 42 H 16 0.000021( 41) 3 0.000013( 81) 2 0.000005( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.053959269 RMS 0.005830239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 2 out of a maximum of 130 on scan point 15 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 Trust test= 1.00D+00 RLast= 1.00D-01 DXMaxT set to 1.41D-01 Maximum step size ( 0.141) exceeded in linear search. -- Step size scaled by 0.707 Quartic linear search produced a step of 1.41421. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57588 -0.00069 0.00020 0.00000 0.00020 2.57608 r2 2.54108 -0.00073 -0.00050 0.00000 -0.00050 2.54058 r3 2.54815 -0.00022 0.00017 0.00000 0.00017 2.54832 r4 2.57025 0.00085 -0.00063 0.00000 -0.00063 2.56962 r5 2.65274 0.00069 0.00021 0.00000 0.00021 2.65295 r6 2.81643 0.00107 0.00060 0.00000 0.00060 2.81703 r7 3.65949 -0.00344 -0.00201 0.00000 -0.00201 3.65748 r8 3.56364 -0.00006 0.00033 0.00000 0.00033 3.56397 r9 3.55113 0.00001 0.00010 0.00000 0.00010 3.55123 r10 3.56101 -0.00037 0.00021 0.00000 0.00021 3.56122 r11 3.68798 0.00197 0.00477 0.00000 0.00477 3.69276 r12 3.54809 -0.00048 -0.00057 0.00000 -0.00057 3.54753 r13 3.55903 0.00018 0.00011 0.00000 0.00011 3.55915 r14 3.55453 -0.00013 -0.00063 0.00000 -0.00063 3.55390 r15 2.82403 0.00003 -0.00013 0.00000 -0.00013 2.82390 r16 2.01921 -0.00067 -0.00066 0.00000 -0.00066 2.01856 r17 2.01960 0.00003 -0.00001 0.00000 -0.00001 2.01958 r18 2.02113 -0.00002 0.00003 0.00000 0.00003 2.02116 r19 2.01781 -0.00018 0.00039 0.00000 0.00039 2.01820 r20 2.06858 0.00351 0.00177 0.00000 0.00177 2.07035 r21 2.05658 -0.00007 -0.00005 0.00000 -0.00005 2.05653 r22 2.05338 -0.00014 -0.00012 0.00000 -0.00012 2.05326 r23 2.05661 0.00000 0.00010 0.00000 0.00010 2.05671 r24 2.05697 -0.00003 0.00000 0.00000 0.00000 2.05697 r25 2.05648 0.00007 0.00000 0.00000 0.00000 2.05647 r26 2.05037 0.00018 -0.00009 0.00000 -0.00009 2.05027 r27 2.05709 0.00013 0.00006 0.00000 0.00006 2.05716 r28 2.05372 0.00061 0.00021 0.00000 0.00021 2.05394 r29 2.05574 0.00013 -0.00014 0.00000 -0.00014 2.05560 r30 2.05706 0.00002 0.00002 0.00000 0.00002 2.05708 r31 2.05220 0.00039 0.00001 0.00000 0.00001 2.05222 r32 2.05439 0.00006 -0.00020 0.00000 -0.00020 2.05419 r33 2.05698 -0.00024 0.00024 0.00000 0.00024 2.05722 r34 2.05654 0.00030 0.00001 0.00000 0.00001 2.05655 r35 2.05363 -0.00070 -0.00095 0.00000 -0.00095 2.05268 r36 2.05479 0.00026 0.00018 0.00000 0.00018 2.05497 r37 2.05301 0.00066 0.00000 0.00000 0.00000 2.05300 r38 2.05724 0.00010 0.00011 0.00000 0.00011 2.05735 r39 2.03997 0.00000 -0.00002 0.00000 -0.00002 2.03995 r40 2.03932 -0.00003 0.00012 0.00000 0.00012 2.03944 r41 2.03665 0.00002 -0.00005 0.00000 -0.00005 2.03659 a1 2.11981 -0.00420 0.00089 0.00000 0.00089 2.12071 a2 2.08625 -0.00345 -0.00039 0.00000 -0.00039 2.08586 a3 2.12026 -0.00114 -0.00056 0.00000 -0.00056 2.11970 a4 2.10720 -0.00379 0.00001 0.00000 0.00001 2.10722 a5 2.12594 0.00589 0.00780 0.00000 0.00780 2.13374 a6 2.01986 0.01117 0.00484 0.00000 0.00484 2.02469 a7 1.88947 -0.00132 -0.00316 0.00000 -0.00316 1.88631 a8 1.87486 0.00023 0.00242 0.00000 0.00242 1.87728 a9 1.96793 -0.00433 0.00288 0.00000 0.00288 1.97081 a10 1.90476 0.00917 0.00207 0.00000 0.00207 1.90683 a11 1.91457 -0.00263 0.00000 0.00000 0.00000 1.91457 a12 1.88185 0.00367 0.01138 0.00000 0.01138 1.89323 a13 1.92509 -0.00081 -0.00700 0.00000 -0.00700 1.91809 a14 2.11169 -0.00019 0.00100 0.00000 0.00100 2.11269 a15 2.07544 -0.00070 -0.00124 0.00000 -0.00124 2.07420 a16 2.12475 0.00003 -0.00080 0.00000 -0.00080 2.12394 a17 2.03429 0.00004 0.00014 0.00000 0.00014 2.03442 a18 2.07478 0.00004 -0.00028 0.00000 -0.00028 2.07451 a19 1.86624 -0.00857 -0.00514 0.00000 -0.00514 1.86110 a20 1.91309 -0.00059 -0.00001 0.00000 -0.00001 1.91308 a21 1.97994 0.00045 0.00065 0.00000 0.00065 1.98059 a22 1.94426 0.00030 -0.00029 0.00000 -0.00029 1.94397 a23 1.91145 0.00013 -0.00106 0.00000 -0.00106 1.91039 a24 1.94757 0.00022 0.00173 0.00000 0.00173 1.94930 a25 1.97806 -0.00058 -0.00067 0.00000 -0.00067 1.97739 a26 1.90540 0.00054 0.00019 0.00000 0.00019 1.90559 a27 1.96404 -0.00126 -0.00082 0.00000 -0.00082 1.96322 a28 1.97968 0.00009 0.00146 0.00000 0.00146 1.98113 a29 1.90269 0.00000 -0.00093 0.00000 -0.00093 1.90176 a30 1.97423 -0.00149 -0.00010 0.00000 -0.00010 1.97413 a31 1.95751 0.00071 0.00067 0.00000 0.00067 1.95817 a32 1.90948 -0.00125 -0.00698 0.00000 -0.00698 1.90250 a33 1.95949 0.00083 0.00474 0.00000 0.00474 1.96423 a34 1.96715 0.00086 0.00202 0.00000 0.00202 1.96917 a35 1.95821 -0.00021 -0.00114 0.00000 -0.00114 1.95707 a36 1.96732 -0.00169 -0.00402 0.00000 -0.00402 1.96330 a37 1.91106 0.00132 0.00491 0.00000 0.00491 1.91597 a38 1.90469 0.00004 -0.00028 0.00000 -0.00028 1.90440 a39 1.90377 -0.00006 0.00027 0.00000 0.00027 1.90404 a40 1.89945 0.00001 -0.00002 0.00000 -0.00002 1.89943 d1 -0.00252 -0.00523 0.00151 0.00000 0.00151 -0.00101 d2 0.00420 -0.00224 -0.00065 0.00000 -0.00065 0.00355 d3 -0.01091 -0.00684 -0.00212 0.00000 -0.00212 -0.01303 d4 3.08871 -0.00411 -0.01603 0.00000 -0.01603 3.07268 d6 5.70951 -0.00105 -0.00388 0.00000 -0.00388 5.70563 d7 3.66699 -0.00049 -0.00217 0.00000 -0.00217 3.66481 d8 1.54344 0.00113 -0.00353 0.00000 -0.00353 1.53991 d10 3.16968 -0.00098 0.01257 0.00000 0.01257 3.18225 d11 1.09694 0.00181 0.01124 0.00000 0.01124 1.10818 d12 5.30569 -0.00178 0.01219 0.00000 0.01219 5.31788 d13 3.12688 0.00000 0.00172 0.00000 0.00172 3.12859 d14 3.14176 0.00140 0.00536 0.00000 0.00536 3.14711 d15 3.13351 -0.00014 -0.00221 0.00000 -0.00221 3.13130 d16 3.14747 0.00015 -0.00017 0.00000 -0.00017 3.14730 d17 3.15047 0.00069 0.00023 0.00000 0.00023 3.15070 d18 6.68075 0.01918 0.08987 0.00000 0.08987 6.77063 d19 3.27730 0.00008 0.01237 0.00000 0.01237 3.28967 d20 1.18907 0.00009 0.01241 0.00000 0.01241 1.20148 d21 5.34436 -0.00012 0.01275 0.00000 0.01275 5.35711 d22 3.04749 -0.00005 -0.01490 0.00000 -0.01490 3.03260 d23 0.98199 0.00007 -0.01513 0.00000 -0.01513 0.96687 d24 5.13566 -0.00033 -0.01653 0.00000 -0.01653 5.11913 d25 3.12204 -0.00005 -0.00083 0.00000 -0.00083 3.12121 d26 1.05057 -0.00066 -0.00081 0.00000 -0.00081 1.04976 d27 5.19696 0.00038 -0.00016 0.00000 -0.00016 5.19680 d28 3.22002 -0.00001 -0.00601 0.00000 -0.00601 3.21401 d29 1.14148 -0.00040 -0.00558 0.00000 -0.00558 1.13590 d30 5.28770 -0.00024 -0.00640 0.00000 -0.00640 5.28130 d31 3.05641 -0.00037 -0.02201 0.00000 -0.02201 3.03440 d32 0.98639 0.00052 -0.01949 0.00000 -0.01949 0.96691 d33 5.13063 -0.00186 -0.02796 0.00000 -0.02796 5.10267 d34 1.09648 -0.00075 -0.02095 0.00000 -0.02095 1.07552 d35 -1.03790 0.00067 -0.01482 0.00000 -0.01482 -1.05272 d36 3.16661 -0.00003 -0.01697 0.00000 -0.01697 3.14964 d37 -1.94357 -0.00003 -0.00998 0.00000 -0.00998 -1.95355 d38 2.23005 0.00000 -0.01020 0.00000 -0.01020 2.21985 d39 0.14659 0.00001 -0.01064 0.00000 -0.01064 0.13595 d5 8.67954 0.01529 0.08142 0.00000 0.08142 8.76096 d9 4.97419 -0.05396 0.00000 0.00000 0.00000 4.97419 Item Value Threshold Converged? Maximum Force 0.019175 0.002500 NO RMS Force 0.003132 0.001667 NO Maximum Displacement 0.089874 0.010000 NO RMS Displacement 0.012964 0.006667 NO Predicted change in Energy=-2.480386D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.363205( 1) 3 3 N 2 1.344415( 2) 1 121.507( 42) 4 4 C 3 1.348514( 3) 2 119.511( 43) 1 -0.058( 82) 0 5 5 C 4 1.359785( 4) 3 121.450( 44) 2 0.203( 83) 0 6 6 C 1 1.403880( 5) 2 120.735( 45) 3 -0.747( 84) 0 7 7 C 6 1.490707( 6) 1 122.254( 46) 2 176.052( 85) 0 8 8 Si 7 1.935453( 7) 6 116.006( 47) 1 501.966( 86) 0 9 9 C 8 1.885969( 8) 7 108.078( 48) 6 326.909( 87) 0 10 10 C 8 1.879228( 9) 7 107.560( 49) 6 209.978( 88) 0 11 11 C 8 1.884516( 10) 7 112.919( 50) 6 88.230( 89) 0 12 12 Si 7 1.954123( 11) 6 109.253( 51) 1 285.000( 90) 0 13 13 C 12 1.877271( 12) 7 109.697( 52) 6 182.330( 91) 0 14 14 C 12 1.883419( 13) 7 108.474( 53) 6 63.494( 92) 0 15 15 C 12 1.880644( 14) 7 109.899( 54) 6 304.692( 93) 0 16 16 C 3 1.494341( 15) 2 121.048( 55) 1 179.255( 94) 0 17 17 H 1 1.068173( 16) 2 118.843( 56) 3 180.316( 95) 0 18 18 H 2 1.068716( 17) 1 121.693( 57) 6 179.410( 96) 0 19 19 H 4 1.069553( 18) 3 116.564( 58) 2 180.327( 97) 0 20 20 H 5 1.067984( 19) 4 118.860( 59) 3 180.522( 98) 0 21 21 H 7 1.095583( 20) 6 106.633( 60) 1 387.928( 99) 0 22 22 H 9 1.088268( 21) 8 109.611( 61) 7 188.484(100) 0 23 23 H 9 1.086537( 22) 8 113.479( 62) 7 68.840(101) 0 24 24 H 9 1.088365( 23) 8 111.381( 63) 7 306.940(102) 0 25 25 H 10 1.088501( 24) 8 109.457( 64) 7 173.755(103) 0 26 26 H 10 1.088239( 25) 8 111.687( 65) 7 55.397(104) 0 27 27 H 10 1.084958( 26) 8 113.296( 66) 7 293.305(105) 0 28 28 H 11 1.088600( 27) 8 109.182( 67) 7 178.832(106) 0 29 29 H 11 1.086896( 28) 8 112.484( 68) 7 60.147(107) 0 30 30 H 11 1.087774( 29) 8 113.511( 69) 7 297.755(108) 0 31 31 H 13 1.088560( 30) 12 108.963( 70) 7 184.149(109) 0 32 32 H 13 1.085986( 31) 12 113.109( 71) 7 65.082(110) 0 33 33 H 13 1.087031( 32) 12 112.195( 72) 7 302.596(111) 0 34 34 H 14 1.088634( 33) 12 109.005( 73) 7 173.858(112) 0 35 35 H 14 1.088278( 34) 12 112.542( 74) 7 55.400(113) 0 36 36 H 14 1.086230( 35) 12 112.825( 75) 7 292.361(114) 0 37 37 H 15 1.087442( 36) 12 112.132( 76) 7 61.623(115) 0 38 38 H 15 1.086402( 37) 12 112.489( 77) 7 -60.317(116) 0 39 39 H 15 1.088701( 38) 12 109.777( 78) 7 180.461(117) 0 40 40 H 16 1.079494( 39) 3 109.114( 79) 2 -111.930(118) 0 41 41 H 16 1.079223( 40) 3 109.093( 80) 2 127.188(119) 0 42 42 H 16 1.077718( 41) 3 108.830( 81) 2 7.789(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.363205 3 7 0 1.146211 0.000000 2.065809 4 6 0 2.325857 -0.001190 1.412417 5 6 0 2.384421 0.001716 0.053897 6 6 0 1.206592 0.015727 -0.717472 7 6 0 1.248781 -0.070533 -2.205084 8 14 0 2.589102 1.017159 -3.080550 9 6 0 2.815246 2.593324 -2.069886 10 6 0 1.921573 1.485992 -4.773506 11 6 0 4.246863 0.138420 -3.256756 12 14 0 0.876156 -1.908352 -2.754782 13 6 0 0.996243 -2.046639 -4.623097 14 6 0 -0.876291 -2.346961 -2.222037 15 6 0 2.077274 -3.084610 -1.911840 16 6 0 1.134287 0.016640 3.560010 17 1 0 -0.935649 0.005166 -0.515294 18 1 0 -0.909342 -0.002495 1.924672 19 1 0 3.207772 -0.006594 2.017513 20 1 0 3.341032 -0.007891 -0.420858 21 1 0 0.307932 0.355394 -2.570722 22 1 0 3.449910 3.289057 -2.615308 23 1 0 3.283173 2.424745 -1.103869 24 1 0 1.864253 3.093461 -1.896639 25 1 0 2.602459 2.189160 -5.249725 26 1 0 0.953593 1.978087 -4.701942 27 1 0 1.816154 0.638666 -5.442880 28 1 0 4.946068 0.793915 -3.772982 29 1 0 4.173430 -0.774026 -3.842752 30 1 0 4.704598 -0.119637 -2.304319 31 1 0 0.714980 -3.054867 -4.921978 32 1 0 1.999019 -1.868662 -5.000097 33 1 0 0.320403 -1.362429 -5.129785 34 1 0 -1.132263 -3.328018 -2.618435 35 1 0 -1.616358 -1.647198 -2.605418 36 1 0 -0.986542 -2.405199 -1.142987 37 1 0 1.983535 -3.059171 -0.828745 38 1 0 3.112526 -2.872520 -2.163913 39 1 0 1.873194 -4.106910 -2.225728 40 1 0 1.518812 0.964114 3.906046 41 1 0 1.742348 -0.795964 3.926970 42 1 0 0.119998 -0.110944 3.901208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363205 0.000000 3 N 2.362492 1.344415 0.000000 4 C 2.721128 2.326378 1.348514 0.000000 5 C 2.385030 2.720248 2.362405 1.359785 0.000000 6 C 1.403880 2.405271 2.783981 2.406132 1.408009 7 C 2.535118 3.781152 4.272707 3.775078 2.529406 8 Si 4.150645 5.242616 5.440732 4.614443 3.301178 9 C 4.351479 5.141698 5.158971 4.370062 3.378239 10 C 5.356022 6.599987 7.041704 6.375014 5.071600 11 C 5.353640 6.276866 6.161404 5.050835 3.801027 12 Si 3.463853 4.622475 5.191612 4.806708 3.716436 13 C 5.153083 6.404455 6.996620 6.509928 5.291226 14 C 3.348666 4.373794 5.290025 5.381975 4.618268 15 C 4.181510 4.955382 5.118925 4.540920 3.672039 16 C 3.736383 2.472416 1.494341 2.456077 3.722350 17 H 1.068173 2.098625 3.316061 3.788606 3.368509 18 H 2.128678 1.068716 2.060394 3.275503 3.787966 19 H 3.789486 3.273830 2.062138 1.069553 2.129263 20 H 3.367444 3.787537 3.316748 2.095596 1.067984 21 H 2.613376 3.961932 4.725086 4.479349 3.365341 22 H 5.436875 6.208731 6.167478 5.320883 4.366525 23 H 4.228137 4.769179 4.526904 3.623991 2.831827 24 H 4.079483 4.865339 5.078000 4.554097 3.692431 25 H 6.254984 7.436131 7.773681 7.018424 5.741154 26 H 5.189454 6.450440 7.053537 6.571608 5.345214 27 H 5.773323 7.073125 7.565523 6.903935 5.562661 28 H 6.271306 7.174559 7.011469 5.863963 4.672753 29 H 5.725677 6.717039 6.683881 5.623842 4.357316 30 H 5.239985 5.966430 5.636883 4.414358 3.310458 31 H 5.836890 7.024737 7.638543 7.214183 6.073637 32 H 5.699907 6.926730 7.358411 6.686898 5.402750 33 H 5.317289 6.642122 7.369854 6.976763 5.743833 34 H 4.383369 5.311419 6.181366 6.266909 5.531324 35 H 3.480529 4.590843 5.671456 5.864589 5.079085 36 H 2.839836 3.610989 4.542025 4.825074 4.311515 37 H 3.738951 4.254125 4.293959 3.806736 3.210731 38 H 4.756228 5.511783 5.477985 4.653334 3.702709 39 H 5.032835 5.766802 5.984355 5.504356 4.726399 40 H 4.300407 3.114859 2.110644 2.793084 4.063808 41 H 4.369260 3.200348 2.110180 2.700949 4.006151 42 H 3.904630 2.543260 2.105733 3.327453 4.465658 6 7 8 9 10 6 C 0.000000 7 C 1.490707 0.000000 8 Si 2.915191 1.935453 0.000000 9 C 3.325778 3.093255 1.885969 0.000000 10 C 4.373132 3.077696 1.879228 3.055225 0.000000 11 C 3.963113 3.184050 1.884516 3.079731 3.086009 12 Si 2.821684 1.954123 3.405719 4.949166 4.085304 13 C 4.421709 3.132980 3.781999 5.599725 3.654906 14 C 3.490618 3.114216 4.905435 6.169037 5.387909 15 C 3.434632 3.139595 4.295622 5.727873 5.394792 16 C 4.278094 5.766890 6.871286 6.415657 8.498607 17 H 2.151786 2.762762 4.475325 4.815032 5.337502 18 H 3.385031 4.660150 6.191207 6.047092 7.422618 19 H 3.389006 4.655325 5.236513 4.860090 7.071072 20 H 2.155081 2.750437 2.947896 3.124430 4.815817 21 H 2.087462 1.095583 2.429320 3.397910 2.955393 22 H 4.398744 4.037338 2.473654 1.088268 3.200731 23 H 3.203881 3.402622 2.523945 1.086537 4.025102 24 H 3.360862 3.238024 2.497615 1.088365 3.295999 25 H 5.216662 4.025977 2.465579 3.212476 1.088501 26 H 4.448692 3.243190 2.495433 3.282070 1.088239 27 H 4.805111 3.362767 2.514221 4.024421 1.084958 28 H 4.891359 4.107981 2.466696 3.267845 3.259998 29 H 4.381005 3.424972 2.509859 4.040639 3.323378 30 H 3.843495 3.457590 2.523918 3.314328 4.052180 31 H 5.229541 4.070959 4.846090 6.666904 4.700777 32 H 4.745496 3.407084 3.515796 5.400156 3.363189 33 H 4.706713 3.329378 3.874119 5.588846 3.286971 34 H 4.501614 4.056037 5.739570 7.137648 6.094664 35 H 3.781363 3.294717 5.001044 6.156942 5.199465 36 H 3.294204 3.402261 5.315253 6.348068 6.064583 37 H 3.173487 3.371369 4.696148 5.846613 6.018595 38 H 3.750567 3.365468 4.030360 5.474730 5.217755 39 H 4.440195 4.084441 5.243980 6.767931 6.146061 40 H 4.730099 6.203976 7.068299 6.328256 8.704550 41 H 4.745179 6.194509 7.287644 6.971418 8.996540 42 H 4.746466 6.209878 7.490931 7.087411 9.002586 11 12 13 14 15 11 C 0.000000 12 Si 3.975288 0.000000 13 C 4.148241 1.877271 0.000000 14 C 5.787440 1.883419 3.059684 0.000000 15 C 4.111428 1.880644 3.097891 3.060048 0.000000 16 C 7.494749 6.606726 8.440345 6.562096 6.359884 17 H 5.864452 3.458250 4.981582 2.906716 4.535942 18 H 7.311190 5.358879 7.119203 4.763697 5.756573 19 H 5.377606 5.641623 7.290428 6.334877 5.117814 20 H 2.980647 3.890317 5.226217 5.147942 3.645040 21 H 4.004110 2.341219 3.233541 2.970975 3.924071 22 H 3.312567 5.801441 6.206558 7.115854 6.557640 23 H 3.284950 5.224459 6.132560 6.428111 5.697368 24 H 4.032246 5.170191 5.882826 6.100382 6.181761 25 H 3.298715 5.098476 4.573247 6.468770 6.263381 26 H 4.039624 4.347625 4.025725 5.310786 5.888823 27 H 3.307224 3.820572 2.924922 5.151414 5.138017 28 H 1.088600 4.990306 4.938883 6.794880 5.170763 29 H 1.086896 3.652723 3.510413 5.531773 3.668936 30 H 1.087774 4.249633 4.779328 6.009498 3.980947 31 H 5.044229 2.457074 1.088560 3.212936 3.304189 32 H 3.481439 2.510744 1.085986 4.026636 3.319938 33 H 4.601942 2.499507 1.087031 3.294902 4.050639 34 H 6.431069 2.463288 3.192356 1.088634 3.295399 35 H 6.163605 2.510605 3.325096 1.088278 4.023695 36 H 6.190844 2.512844 4.021339 1.086230 3.231053 37 H 4.608957 2.502058 4.049331 3.259924 1.087442 38 H 3.398057 2.506012 3.347883 4.023711 1.086402 39 H 4.971936 2.471364 3.280417 3.264521 1.088701 40 H 7.709070 7.282218 9.060022 7.365673 7.109982 41 H 7.664959 6.828873 8.673207 6.860988 6.280269 42 H 8.266175 6.935752 8.785130 6.594429 6.816535 16 17 18 19 20 16 C 0.000000 17 H 4.570873 0.000000 18 H 2.617464 2.440120 0.000000 19 H 2.584411 4.856253 4.118163 0.000000 20 H 4.551663 4.277744 4.854608 2.442009 0.000000 21 H 6.195441 2.427743 4.671017 5.439853 3.735450 22 H 7.362431 5.867463 7.102732 5.690604 3.961986 23 H 5.671724 4.898902 5.713207 3.957287 2.527364 24 H 6.306719 4.391484 5.646254 5.170683 3.738608 25 H 9.191670 6.301021 8.282998 7.615804 5.356349 26 H 8.493514 4.998967 7.162768 7.360119 5.288824 27 H 9.050077 5.679335 7.881639 7.616457 5.288099 28 H 8.301000 6.769730 8.208736 6.098550 3.802074 29 H 8.041295 6.146690 7.726125 5.988668 3.604054 30 H 6.867026 5.918494 7.029538 4.575094 2.327923 31 H 9.030731 5.613132 7.670203 7.978879 6.036580 32 H 8.807813 5.677761 7.739093 7.360382 5.121806 33 H 8.836107 4.974084 7.288831 7.826816 5.756124 34 H 7.382220 3.946134 5.634591 7.166573 5.988569 35 H 6.953195 2.749962 4.871000 6.880066 5.659978 36 H 5.699246 2.491275 3.897368 5.773589 4.999645 37 H 5.426141 4.243825 5.029245 4.349502 3.364444 38 H 6.709991 5.233235 6.413189 5.070200 3.361035 39 H 7.143138 5.265392 6.466417 6.049693 4.713180 40 H 1.079494 5.147058 3.279651 2.713193 4.794515 41 H 1.079223 5.248542 3.416175 2.533101 4.698985 42 H 1.077718 4.542397 2.231143 3.618501 5.391283 21 22 23 24 25 21 H 0.000000 22 H 4.298883 0.000000 23 H 3.909722 1.749081 0.000000 24 H 3.220797 1.751870 1.757555 0.000000 25 H 3.975501 2.977935 4.207967 3.550477 0.000000 26 H 2.755379 3.507746 4.309591 3.153266 1.750250 27 H 3.256420 4.205816 4.916221 4.313253 1.749175 28 H 4.811449 3.131203 3.542455 4.278569 3.101609 29 H 4.223237 4.305664 4.304204 4.906843 3.637031 30 H 4.430271 3.645566 3.152048 4.307871 4.292429 31 H 4.162209 7.283265 7.155398 6.948053 5.582993 32 H 3.702441 5.864671 5.938264 5.854252 4.110032 33 H 3.082187 6.144325 6.271258 5.717662 4.223262 34 H 3.955245 8.048727 7.408391 7.122884 7.163175 35 H 2.777494 7.073456 6.545286 5.923755 6.285571 36 H 3.366744 7.367116 6.446732 6.239414 7.131224 37 H 4.183466 6.755891 5.642525 6.245759 6.890073 38 H 4.295425 6.187295 5.404982 6.101028 5.950042 39 H 4.741437 7.572195 6.775627 7.207892 7.022597 40 H 6.617045 7.187667 5.508690 6.190686 9.300707 41 H 6.753012 7.899657 6.168991 7.004064 9.688265 42 H 6.491430 8.069282 6.440978 6.850231 9.756672 26 27 28 29 30 26 H 0.000000 27 H 1.757000 0.000000 28 H 4.266742 3.550918 0.000000 29 H 4.322000 3.180072 1.749365 0.000000 30 H 4.921289 4.332286 1.746384 1.754178 0.000000 31 H 5.043410 3.889231 5.833988 4.281102 5.602211 32 H 3.997410 2.552683 4.156949 2.695503 4.200770 33 H 3.426810 2.517872 5.280862 4.104690 5.361805 34 H 6.070136 5.692560 7.434340 6.014333 6.667933 35 H 4.913528 5.005847 7.098427 5.984569 6.509884 36 H 5.970217 5.967353 7.235127 6.047707 6.241920 37 H 6.437112 5.915426 5.682553 4.370557 4.268766 38 H 5.884809 4.976006 4.403831 2.889237 3.183202 39 H 6.633588 5.733569 5.987874 4.360500 4.890948 40 H 8.685912 9.359313 8.410857 8.373290 7.063453 41 H 9.098111 9.479331 8.490041 8.141205 6.932626 42 H 8.892307 9.526324 9.110594 8.765780 7.715387 31 32 33 34 35 31 H 0.000000 32 H 1.749841 0.000000 33 H 1.750207 1.758079 0.000000 34 H 2.965338 4.196065 3.504377 0.000000 35 H 3.575349 4.342175 3.194459 1.749191 0.000000 36 H 4.195000 4.907010 4.323198 1.746361 1.763502 37 H 4.285302 4.337941 4.913643 3.603258 4.255521 38 H 3.659016 3.208047 4.344274 4.293286 4.904965 39 H 3.117373 3.566891 4.286827 3.129483 4.286177 40 H 9.733055 9.358130 9.407190 8.247390 7.684231 41 H 9.190322 8.994948 9.185185 7.583997 7.394431 42 H 9.320370 9.265718 9.119497 7.377226 6.907329 36 37 38 39 40 36 H 0.000000 37 H 3.057414 0.000000 38 H 4.250063 1.758447 0.000000 39 H 3.499462 1.749713 1.750281 0.000000 40 H 6.566719 6.230652 7.355548 7.964893 0.000000 41 H 5.978373 5.272296 6.579387 6.988217 1.774339 42 H 5.650836 5.876841 7.305287 7.522020 1.764215 41 42 41 H 0.000000 42 H 1.761231 0.000000 Interatomic angles: C1-C2-N3=121.5075 C2-N3-C4=119.511 N3-C4-C5=121.4497 C2-C1-C6=120.7347 C1-C6-C7=122.2543 C6-C7-Si8=116.0064 C7-Si8-C9=108.0778 C7-Si8-C10=107.5604 C9-Si8-C10=108.4732 C7-Si8-C11=112.9189 C9-Si8-C11=109.5314 C10-Si8-C11=110.1556 C6-C7-Si12=109.2531 Si8-C7-Si12=122.2318 C7-Si12-C13=109.6967 C7-Si12-C14=108.4741 C13-Si12-C14=108.8975 C7-Si12-C15=109.8987 C13-Si12-C15=111.0482 C14-Si12-C15=108.7731 C2-N3-C16=121.0481 C4-N3-C16=119.4374 C2-C1-H17=118.8427 C6-C1-H17=120.4139 C1-C2-H18=121.6929 N3-C2-H18=116.7995 N3-C4-H19=116.5637 C5-C4-H19=121.9864 C4-C5-H20=118.8604 C6-C7-H21=106.6333 Si8-C7-H21=103.0183 Si12-C7-H21= 96.1997 Si8-C9-H22=109.6113 Si8-C9-H23=113.4793 H22-C9-H23=107.0752 Si8-C9-H24=111.3813 H22-C9-H24=107.1922 H23-C9-H24=107.8229 Si8-C10-H25=109.4572 Si8-C10-H26=111.6867 H25-C10-H26=107.0409 Si8-C10-H27=113.2959 H25-C10-H27=107.1795 H26-C10-H27=107.8965 Si8-C11-H28=109.1824 Si8-C11-H29=112.4844 H28-C11-H29=107.0511 Si8-C11-H30=113.5106 H28-C11-H30=106.7252 H29-C11-H30=107.5381 Si12-C13-H31=108.9629 Si12-C13-H32=113.1094 H31-C13-H32=107.1611 Si12-C13-H33=112.195 H31-C13-H33=107.119 H32-C13-H33=108.0064 Si12-C14-H34=109.005 Si12-C14-H35=112.5418 H34-C14-H35=106.935 Si12-C14-H36=112.825 H34-C14-H36=106.8301 H35-C14-H36=108.3853 Si12-C15-H37=112.132 Si12-C15-H38=112.4887 H37-C15-H38=107.9794 Si12-C15-H39=109.7769 H37-C15-H39=107.0359 H38-C15-H39=107.1603 N3-C16-H40=109.1143 N3-C16-H41=109.0935 H40-C16-H41=110.5593 N3-C16-H42=108.8296 H40-C16-H42=109.7346 H41-C16-H42=109.48 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.707647 0.531684 -1.216286 2 6 0 3.053396 0.459762 -1.011064 3 7 0 3.570086 -0.212611 0.032199 4 6 0 2.742935 -0.830986 0.899334 5 6 0 1.392889 -0.794185 0.741102 6 6 0 0.813759 -0.112297 -0.346154 7 6 0 -0.664790 0.014459 -0.487696 8 14 0 -1.692102 -1.585754 -0.127245 9 6 0 -0.665784 -3.073688 -0.665393 10 6 0 -3.241457 -1.515890 -1.188430 11 6 0 -2.157329 -1.765357 1.690091 12 14 0 -1.223977 1.776608 0.145339 13 6 0 -3.092474 1.923491 0.039088 14 6 0 -0.445236 3.084158 -0.964229 15 6 0 -0.624611 2.043476 1.907827 16 6 0 5.047664 -0.298658 0.238148 17 1 0 1.343577 1.073177 -2.062000 18 1 0 3.747929 0.936227 -1.668908 19 1 0 3.203941 -1.347236 1.714749 20 1 0 0.776174 -1.291372 1.457382 21 1 0 -0.863366 0.201425 -1.548787 22 1 0 -1.274151 -3.974606 -0.614756 23 1 0 0.208847 -3.243977 -0.043632 24 1 0 -0.327820 -2.971174 -1.694863 25 1 0 -3.788342 -2.452254 -1.093699 26 1 0 -3.001576 -1.391916 -2.242637 27 1 0 -3.920126 -0.718299 -0.904894 28 1 0 -2.748457 -2.670163 1.820256 29 1 0 -2.761247 -0.935799 2.048503 30 1 0 -1.298136 -1.854954 2.351159 31 1 0 -3.384735 2.932655 0.323927 32 1 0 -3.612254 1.239738 0.703675 33 1 0 -3.460793 1.756466 -0.969911 34 1 0 -0.836574 4.061879 -0.688474 35 1 0 -0.681286 2.933308 -2.015834 36 1 0 0.634668 3.136712 -0.859620 37 1 0 0.460108 2.017157 1.980083 38 1 0 -1.024702 1.306796 2.598839 39 1 0 -0.944167 3.022342 2.261348 40 1 0 5.368089 -1.317079 0.078604 41 1 0 5.283332 0.019957 1.241974 42 1 0 5.535908 0.351504 -0.469229 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5479937 0.3101880 0.2408061 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1424.8457204526 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.67549205 A.U. after 13 cycles Convg = 0.2116D-08 -V/T = 2.0050 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000197814 0.007029868 -0.000646286 2 6 -0.000049792 0.000063875 0.000313376 3 7 0.000380046 0.000021283 -0.000271959 4 6 -0.000235390 0.000079757 0.000463499 5 6 -0.000328772 -0.000809809 -0.000481173 6 6 0.004919077 -0.010688147 0.002398474 7 6 -0.012711314 0.004618174 -0.002468645 8 14 0.000153587 -0.002904113 -0.001063416 9 6 -0.000032747 0.000015559 0.000276791 10 6 -0.000050260 0.000126747 0.000050442 11 6 -0.000198355 0.000150380 0.000387563 12 14 0.009748323 -0.002364794 0.000735976 13 6 -0.000298688 0.000246153 0.000052061 14 6 -0.000198159 0.000685530 0.000170389 15 6 -0.000312673 -0.000646400 -0.000631023 16 6 -0.000185813 0.000042924 0.000082299 17 1 0.000002164 -0.000046540 0.000052999 18 1 -0.000023875 -0.000016231 0.000035084 19 1 -0.000017542 -0.000080918 -0.000020410 20 1 -0.000613687 -0.000551066 0.000576676 21 1 -0.000375485 0.004699078 0.000789364 22 1 -0.000089829 -0.000064271 -0.000149001 23 1 -0.000098677 0.000578274 -0.000270359 24 1 0.000104587 0.000130872 -0.000051338 25 1 -0.000026664 0.000015080 -0.000018741 26 1 -0.000012256 0.000000624 -0.000017432 27 1 0.000065876 -0.000133724 -0.000032055 28 1 0.000094324 -0.000106428 -0.000127186 29 1 -0.000403341 -0.000392689 -0.000076973 30 1 0.000013828 -0.000284206 0.000149911 31 1 0.000076565 -0.000017105 -0.000028326 32 1 0.000295852 0.000207902 0.000193507 33 1 -0.000049474 -0.000043765 -0.000128077 34 1 0.000185762 0.000138118 -0.000245543 35 1 -0.000182636 -0.000053139 0.000018576 36 1 -0.000126877 -0.000337228 -0.000086907 37 1 0.000005584 0.000149318 0.000141739 38 1 0.000562538 0.000483068 -0.000220331 39 1 0.000245010 0.000067050 0.000172979 40 1 0.000029671 -0.000025203 0.000028098 41 1 -0.000022447 0.000041215 -0.000077748 42 1 -0.000040228 -0.000025074 0.000023131 ------------------------------------------------------------------- Cartesian Forces: Max 0.012711314 RMS 0.002038212 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000671( 1) 3 N 2 -0.000713( 2) 1 0.000391( 42) 4 C 3 -0.001305( 3) 2 -0.002207( 43) 1 -0.007026( 82) 0 5 C 4 -0.000139( 4) 3 -0.001905( 44) 2 -0.002941( 83) 0 6 C 1 0.001096( 5) 2 0.003110( 45) 3 -0.007089( 84) 0 7 C 6 0.002081( 6) 1 -0.003101( 46) 2 -0.003090( 85) 0 8 Si 7 -0.001518( 7) 6 0.009794( 47) 1 0.008704( 86) 0 9 C 8 0.000434( 8) 7 0.001879( 48) 6 -0.002485( 87) 0 10 C 8 0.000026( 9) 7 -0.000117( 49) 6 -0.000199( 88) 0 11 C 8 -0.000170( 10) 7 -0.003921( 50) 6 0.000901( 89) 0 12 Si 7 -0.000541( 11) 6 0.004555( 51) 1 -0.036901( 90) 0 13 C 12 -0.000116( 12) 7 -0.001617( 52) 6 0.000350( 91) 0 14 C 12 0.000158( 13) 7 -0.000207( 53) 6 0.001225( 92) 0 15 C 12 0.000046( 14) 7 -0.001186( 54) 6 -0.002802( 93) 0 16 C 3 0.000058( 15) 2 -0.000525( 55) 1 0.000056( 94) 0 17 H 1 -0.000028( 16) 2 -0.000091( 56) 3 -0.000082( 95) 0 18 H 2 0.000039( 17) 1 0.000035( 57) 6 0.000028( 96) 0 19 H 4 -0.000026( 18) 3 0.000014( 58) 2 0.000147( 97) 0 20 H 5 -0.000801( 19) 4 -0.000500( 59) 3 0.000984( 98) 0 21 H 7 0.001886( 20) 6 -0.003479( 60) 1 0.008049( 99) 0 22 H 9 -0.000019( 21) 8 -0.000301( 61) 7 0.000217( 100) 0 23 H 9 -0.000373( 22) 8 0.001063( 62) 7 0.000190( 101) 0 24 H 9 -0.000039( 23) 8 0.000240( 63) 7 -0.000238( 102) 0 25 H 10 0.000001( 24) 8 0.000065( 64) 7 -0.000033( 103) 0 26 H 10 0.000010( 25) 8 0.000037( 65) 7 -0.000012( 104) 0 27 H 10 0.000118( 26) 8 -0.000166( 66) 7 -0.000100( 105) 0 28 H 11 0.000057( 27) 8 0.000274( 67) 7 -0.000241( 106) 0 29 H 11 0.000398( 28) 8 -0.000704( 68) 7 -0.000409( 107) 0 30 H 11 0.000205( 29) 8 0.000110( 69) 7 0.000457( 108) 0 31 H 13 0.000004( 30) 12 0.000072( 70) 7 -0.000147( 109) 0 32 H 13 0.000240( 31) 12 -0.000632( 71) 7 -0.000237( 110) 0 33 H 13 0.000063( 32) 12 0.000230( 72) 7 -0.000124( 111) 0 34 H 14 -0.000079( 33) 12 -0.000541( 73) 7 -0.000381( 112) 0 35 H 14 0.000083( 34) 12 0.000346( 74) 7 0.000065( 113) 0 36 H 14 -0.000055( 35) 12 0.000431( 75) 7 -0.000568( 114) 0 37 H 15 0.000144( 36) 12 -0.000179( 76) 7 -0.000226( 115) 0 38 H 15 0.000681( 37) 12 -0.000672( 77) 7 0.000311( 116) 0 39 H 15 -0.000159( 38) 12 0.000537( 78) 7 0.000062( 117) 0 40 H 16 -0.000003( 39) 3 0.000061( 79) 2 -0.000072( 118) 0 41 H 16 -0.000070( 40) 3 -0.000117( 80) 2 0.000013( 119) 0 42 H 16 0.000048( 41) 3 0.000016( 81) 2 0.000038( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.036900641 RMS 0.003914766 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 3 out of a maximum of 130 on scan point 15 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 2 3 Eigenvalues --- 0.00093 0.00299 0.00403 0.00634 0.00740 Eigenvalues --- 0.00940 0.01447 0.02122 0.03593 0.04129 Eigenvalues --- 0.04891 0.06764 0.07671 0.07752 0.07843 Eigenvalues --- 0.08001 0.08167 0.08223 0.08293 0.08519 Eigenvalues --- 0.09001 0.09068 0.09198 0.09352 0.09930 Eigenvalues --- 0.10418 0.10826 0.12994 0.13122 0.15987 Eigenvalues --- 0.17077 0.17771 0.17858 0.18324 0.18719 Eigenvalues --- 0.18845 0.19446 0.19645 0.19932 0.20144 Eigenvalues --- 0.20574 0.21131 0.21735 0.21827 0.22416 Eigenvalues --- 0.23089 0.24335 0.26357 0.28123 0.28609 Eigenvalues --- 0.29909 0.30140 0.30254 0.30678 0.31207 Eigenvalues --- 0.31462 0.31715 0.31981 0.32331 0.32572 Eigenvalues --- 0.33032 0.33127 0.33314 0.33686 0.33851 Eigenvalues --- 0.34010 0.34047 0.34219 0.34817 0.35095 Eigenvalues --- 0.35137 0.35994 0.36233 0.36408 0.37618 Eigenvalues --- 0.38099 0.38340 0.38369 0.38406 0.38420 Eigenvalues --- 0.38456 0.38504 0.38527 0.38584 0.38616 Eigenvalues --- 0.38675 0.38765 0.38994 0.39200 0.39289 Eigenvalues --- 0.39472 0.39564 0.39906 0.40311 0.40637 Eigenvalues --- 0.40815 0.41167 0.41247 0.41312 0.41611 Eigenvalues --- 0.42627 0.43794 0.44957 0.46902 0.47275 Eigenvalues --- 0.49217 0.50066 0.51845 0.54483 0.56265 Eigenvalues --- 0.59050 0.61768 0.67869 0.76335 0.83698 Eigenvalues --- 0.98370 2.14138 3.47397 24.156221000.00000 RFO step: Lambda=-1.35471988D-03. Quartic linear search produced a step of 0.84233. Maximum step size ( 0.141) exceeded in Quadratic search. -- Step size scaled by 0.603 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57608 0.00067 0.00017 -0.00037 -0.00020 2.57588 r2 2.54058 -0.00071 -0.00042 0.00039 -0.00003 2.54055 r3 2.54832 -0.00131 0.00014 -0.00175 -0.00161 2.54672 r4 2.56962 -0.00014 -0.00053 0.00205 0.00152 2.57114 r5 2.65295 0.00110 0.00018 0.00092 0.00109 2.65404 r6 2.81703 0.00208 0.00050 0.00678 0.00728 2.82431 r7 3.65748 -0.00152 -0.00170 -0.00256 -0.00425 3.65322 r8 3.56397 0.00043 0.00027 0.00167 0.00194 3.56591 r9 3.55123 0.00003 0.00008 0.00100 0.00108 3.55231 r10 3.56122 -0.00017 0.00018 0.00092 0.00110 3.56232 r11 3.69276 -0.00054 0.00402 -0.00265 0.00138 3.69413 r12 3.54753 -0.00012 -0.00048 0.00100 0.00052 3.54805 r13 3.55915 0.00016 0.00009 0.00049 0.00059 3.55973 r14 3.55390 0.00005 -0.00053 0.00140 0.00087 3.55477 r15 2.82390 0.00006 -0.00011 0.00048 0.00038 2.82427 r16 2.01856 -0.00003 -0.00055 0.00043 -0.00013 2.01843 r17 2.01958 0.00004 -0.00001 -0.00009 -0.00010 2.01948 r18 2.02116 -0.00003 0.00003 0.00004 0.00007 2.02123 r19 2.01820 -0.00080 0.00032 -0.00243 -0.00211 2.01609 r20 2.07035 0.00189 0.00150 0.00072 0.00221 2.07256 r21 2.05653 -0.00002 -0.00004 0.00037 0.00033 2.05686 r22 2.05326 -0.00037 -0.00010 -0.00086 -0.00096 2.05229 r23 2.05671 -0.00004 0.00008 0.00016 0.00024 2.05695 r24 2.05697 0.00000 0.00000 0.00015 0.00014 2.05711 r25 2.05647 0.00001 0.00000 0.00018 0.00018 2.05665 r26 2.05027 0.00012 -0.00008 -0.00080 -0.00088 2.04940 r27 2.05716 0.00006 0.00005 -0.00017 -0.00012 2.05703 r28 2.05394 0.00040 0.00018 0.00013 0.00031 2.05424 r29 2.05560 0.00020 -0.00012 0.00053 0.00042 2.05601 r30 2.05708 0.00000 0.00002 0.00013 0.00015 2.05723 r31 2.05222 0.00024 0.00001 -0.00060 -0.00059 2.05162 r32 2.05419 0.00006 -0.00017 0.00003 -0.00013 2.05406 r33 2.05722 -0.00008 0.00020 -0.00002 0.00018 2.05740 r34 2.05655 0.00008 0.00001 -0.00001 -0.00001 2.05654 r35 2.05268 -0.00006 -0.00080 0.00050 -0.00030 2.05238 r36 2.05497 0.00014 0.00015 -0.00033 -0.00018 2.05479 r37 2.05300 0.00068 0.00000 0.00137 0.00137 2.05437 r38 2.05735 -0.00016 0.00009 -0.00096 -0.00087 2.05648 r39 2.03995 0.00000 -0.00002 -0.00008 -0.00010 2.03985 r40 2.03944 -0.00007 0.00010 -0.00013 -0.00003 2.03940 r41 2.03659 0.00005 -0.00005 0.00002 -0.00002 2.03657 a1 2.12071 0.00039 0.00075 -0.00181 -0.00106 2.11964 a2 2.08586 -0.00221 -0.00033 -0.00007 -0.00041 2.08545 a3 2.11970 -0.00191 -0.00047 0.00129 0.00082 2.12051 a4 2.10722 0.00311 0.00001 0.00199 0.00200 2.10922 a5 2.13374 -0.00310 0.00657 -0.01897 -0.01240 2.12134 a6 2.02469 0.00979 0.00407 0.01760 0.02167 2.04637 a7 1.88631 0.00188 -0.00266 0.01171 0.00905 1.89536 a8 1.87728 -0.00012 0.00204 -0.00042 0.00162 1.87890 a9 1.97081 -0.00392 0.00243 -0.00742 -0.00500 1.96581 a10 1.90683 0.00455 0.00174 -0.01455 -0.01281 1.89401 a11 1.91457 -0.00162 0.00000 0.00682 0.00682 1.92139 a12 1.89323 -0.00021 0.00959 -0.00243 0.00715 1.90038 a13 1.91809 -0.00119 -0.00589 -0.00236 -0.00825 1.90984 a14 2.11269 -0.00052 0.00084 -0.00006 0.00078 2.11346 a15 2.07420 -0.00009 -0.00104 0.00023 -0.00082 2.07338 a16 2.12394 0.00003 -0.00068 0.00112 0.00044 2.12438 a17 2.03442 0.00001 0.00011 0.00011 0.00023 2.03465 a18 2.07451 -0.00050 -0.00024 -0.00286 -0.00309 2.07141 a19 1.86110 -0.00348 -0.00433 0.00552 0.00119 1.86229 a20 1.91308 -0.00030 -0.00001 -0.00455 -0.00455 1.90852 a21 1.98059 0.00106 0.00055 0.01212 0.01266 1.99325 a22 1.94397 0.00024 -0.00025 -0.00401 -0.00425 1.93972 a23 1.91039 0.00006 -0.00090 -0.00172 -0.00262 1.90777 a24 1.94930 0.00004 0.00145 -0.00390 -0.00244 1.94686 a25 1.97739 -0.00017 -0.00056 0.00647 0.00591 1.98329 a26 1.90559 0.00027 0.00016 0.00140 0.00156 1.90716 a27 1.96322 -0.00070 -0.00069 -0.00273 -0.00341 1.95981 a28 1.98113 0.00011 0.00123 0.00245 0.00368 1.98482 a29 1.90176 0.00007 -0.00079 -0.00269 -0.00347 1.89829 a30 1.97413 -0.00063 -0.00008 0.00242 0.00234 1.97647 a31 1.95817 0.00023 0.00056 0.00030 0.00086 1.95903 a32 1.90250 -0.00054 -0.00588 0.00165 -0.00424 1.89826 a33 1.96423 0.00035 0.00399 -0.00265 0.00134 1.96557 a34 1.96917 0.00043 0.00170 0.00105 0.00275 1.97192 a35 1.95707 -0.00018 -0.00096 -0.00058 -0.00154 1.95554 a36 1.96330 -0.00067 -0.00338 0.00175 -0.00163 1.96167 a37 1.91597 0.00054 0.00413 -0.00165 0.00248 1.91845 a38 1.90440 0.00006 -0.00024 0.00033 0.00009 1.90450 a39 1.90404 -0.00012 0.00023 -0.00071 -0.00049 1.90355 a40 1.89943 0.00002 -0.00001 0.00004 0.00003 1.89946 d1 -0.00101 -0.00703 0.00127 -0.00569 -0.00442 -0.00544 d2 0.00355 -0.00294 -0.00055 0.00612 0.00557 0.00911 d3 -0.01303 -0.00709 -0.00179 -0.00403 -0.00582 -0.01885 d4 3.07268 -0.00309 -0.01350 0.00305 -0.01046 3.06223 d6 5.70563 -0.00248 -0.00327 -0.04012 -0.04338 5.66225 d7 3.66481 -0.00020 -0.00183 -0.03077 -0.03260 3.63222 d8 1.53991 0.00090 -0.00298 -0.02719 -0.03017 1.50974 d10 3.18225 0.00035 0.01059 0.01307 0.02366 3.20591 d11 1.10818 0.00123 0.00947 0.01095 0.02042 1.12860 d12 5.31788 -0.00280 0.01027 0.00324 0.01351 5.33139 d13 3.12859 0.00006 0.00145 0.00119 0.00264 3.13123 d14 3.14711 -0.00008 0.00451 -0.00849 -0.00398 3.14314 d15 3.13130 0.00003 -0.00186 -0.00213 -0.00399 3.12731 d16 3.14730 0.00015 -0.00014 0.00813 0.00798 3.15528 d17 3.15070 0.00098 0.00020 0.00663 0.00683 3.15753 d18 6.77063 0.00805 0.07570 0.00982 0.08552 6.85615 d19 3.28967 0.00022 0.01042 0.02442 0.03484 3.32451 d20 1.20148 0.00019 0.01045 0.02052 0.03097 1.23245 d21 5.35711 -0.00024 0.01074 0.01568 0.02642 5.38353 d22 3.03260 -0.00003 -0.01255 0.00123 -0.01132 3.02127 d23 0.96687 -0.00001 -0.01274 0.00571 -0.00703 0.95984 d24 5.11913 -0.00010 -0.01392 0.00456 -0.00936 5.10977 d25 3.12121 -0.00024 -0.00070 -0.00973 -0.01043 3.11078 d26 1.04976 -0.00041 -0.00068 -0.00776 -0.00844 1.04133 d27 5.19680 0.00046 -0.00014 -0.00565 -0.00579 5.19102 d28 3.21401 -0.00015 -0.00506 -0.02853 -0.03359 3.18042 d29 1.13590 -0.00024 -0.00470 -0.02729 -0.03200 1.10390 d30 5.28130 -0.00012 -0.00539 -0.02962 -0.03502 5.24628 d31 3.03440 -0.00038 -0.01854 -0.03282 -0.05136 2.98305 d32 0.96691 0.00007 -0.01641 -0.03181 -0.04823 0.91868 d33 5.10267 -0.00057 -0.02355 -0.02937 -0.05292 5.04975 d34 1.07552 -0.00023 -0.01765 0.01520 -0.00245 1.07308 d35 -1.05272 0.00031 -0.01249 0.01368 0.00120 -1.05153 d36 3.14964 0.00006 -0.01430 0.01428 -0.00002 3.14962 d37 -1.95355 -0.00007 -0.00841 -0.04495 -0.05336 -2.00692 d38 2.21985 0.00001 -0.00859 -0.04527 -0.05386 2.16599 d39 0.13595 0.00004 -0.00896 -0.04558 -0.05454 0.08140 d5 8.76096 0.00870 0.06859 0.03114 0.09972 8.86068 d9 4.97419 -0.03690 0.00000 0.00000 0.00000 4.97419 Item Value Threshold Converged? Maximum Force 0.009794 0.002500 NO RMS Force 0.002003 0.001667 NO Maximum Displacement 0.099722 0.010000 NO RMS Displacement 0.019865 0.006667 NO Predicted change in Energy=-1.234807D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.363098( 1) 3 3 N 2 1.344399( 2) 1 121.447( 42) 4 4 C 3 1.347664( 3) 2 119.488( 43) 1 -0.311( 82) 0 5 5 C 4 1.360587( 4) 3 121.496( 44) 2 0.522( 83) 0 6 6 C 1 1.404459( 5) 2 120.849( 45) 3 -1.080( 84) 0 7 7 C 6 1.494562( 6) 1 121.544( 46) 2 175.453( 85) 0 8 8 Si 7 1.933202( 7) 6 117.248( 47) 1 507.680( 86) 0 9 9 C 8 1.886996( 8) 7 108.596( 48) 6 324.423( 87) 0 10 10 C 8 1.879802( 9) 7 107.653( 49) 6 208.111( 88) 0 11 11 C 8 1.885100( 10) 7 112.633( 50) 6 86.502( 89) 0 12 12 Si 7 1.954851( 11) 6 108.519( 51) 1 285.000( 90) 0 13 13 C 12 1.877545( 12) 7 110.088( 52) 6 183.685( 91) 0 14 14 C 12 1.883728( 13) 7 108.884( 53) 6 64.664( 92) 0 15 15 C 12 1.881102( 14) 7 109.426( 54) 6 305.466( 93) 0 16 16 C 3 1.494540( 15) 2 121.093( 55) 1 179.407( 94) 0 17 17 H 1 1.068105( 16) 2 118.796( 56) 3 180.088( 95) 0 18 18 H 2 1.068663( 17) 1 121.718( 57) 6 179.182( 96) 0 19 19 H 4 1.069588( 18) 3 116.577( 58) 2 180.784( 97) 0 20 20 H 5 1.066868( 19) 4 118.683( 59) 3 180.913( 98) 0 21 21 H 7 1.096754( 20) 6 106.702( 60) 1 392.828( 99) 0 22 22 H 9 1.088443( 21) 8 109.350( 61) 7 190.480(100) 0 23 23 H 9 1.086027( 22) 8 114.205( 62) 7 70.614(101) 0 24 24 H 9 1.088493( 23) 8 111.138( 63) 7 308.454(102) 0 25 25 H 10 1.088577( 24) 8 109.307( 64) 7 173.106(103) 0 26 26 H 10 1.088334( 25) 8 111.547( 65) 7 54.995(104) 0 27 27 H 10 1.084493( 26) 8 113.634( 66) 7 292.768(105) 0 28 28 H 11 1.088536( 27) 8 109.272( 67) 7 178.235(106) 0 29 29 H 11 1.087059( 28) 8 112.289( 68) 7 59.664(107) 0 30 30 H 11 1.087994( 29) 8 113.722( 69) 7 297.423(108) 0 31 31 H 13 1.088640( 30) 12 108.764( 70) 7 182.224(109) 0 32 32 H 13 1.085672( 31) 12 113.244( 71) 7 63.249(110) 0 33 33 H 13 1.086959( 32) 12 112.244( 72) 7 300.590(111) 0 34 34 H 14 1.088731( 33) 12 108.762( 73) 7 170.916(112) 0 35 35 H 14 1.088275( 34) 12 112.619( 74) 7 52.637(113) 0 36 36 H 14 1.086072( 35) 12 112.983( 75) 7 289.329(114) 0 37 37 H 15 1.087348( 36) 12 112.044( 76) 7 61.483(115) 0 38 38 H 15 1.087127( 37) 12 112.395( 77) 7 -60.248(116) 0 39 39 H 15 1.088243( 38) 12 109.919( 78) 7 180.460(117) 0 40 40 H 16 1.079442( 39) 3 109.120( 79) 2 -114.988(118) 0 41 41 H 16 1.079205( 40) 3 109.066( 80) 2 124.102(119) 0 42 42 H 16 1.077706( 41) 3 108.831( 81) 2 4.664(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.363098 3 7 0 1.146944 0.000000 2.064474 4 6 0 2.324878 -0.006377 1.409777 5 6 0 2.382626 -0.002275 0.050422 6 6 0 1.205542 0.022731 -0.720178 7 6 0 1.227624 -0.077855 -2.211188 8 14 0 2.635761 0.865299 -3.141179 9 6 0 2.988013 2.476650 -2.224543 10 6 0 1.991761 1.309952 -4.850332 11 6 0 4.216241 -0.151697 -3.287473 12 14 0 0.864370 -1.931712 -2.713882 13 6 0 0.992494 -2.131777 -4.576336 14 6 0 -0.886150 -2.376643 -2.178953 15 6 0 2.083244 -3.067206 -1.840069 16 6 0 1.137747 0.013256 3.558927 17 1 0 -0.936024 0.001444 -0.514495 18 1 0 -0.909042 -0.004153 1.924938 19 1 0 3.207776 -0.019175 2.013386 20 1 0 3.339213 -0.022569 -0.421527 21 1 0 0.317366 0.414866 -2.573852 22 1 0 3.640309 3.101721 -2.831588 23 1 0 3.477726 2.344742 -1.264211 24 1 0 2.072329 3.040381 -2.055586 25 1 0 2.716601 1.947523 -5.353431 26 1 0 1.060679 1.870576 -4.793263 27 1 0 1.824041 0.449743 -5.489110 28 1 0 4.958763 0.416472 -3.844927 29 1 0 4.058867 -1.083106 -3.825440 30 1 0 4.666405 -0.401298 -2.328942 31 1 0 0.747984 -3.160413 -4.835680 32 1 0 1.988040 -1.933004 -4.961123 33 1 0 0.292436 -1.492439 -5.107982 34 1 0 -1.144679 -3.347199 -2.599092 35 1 0 -1.627666 -1.667541 -2.541818 36 1 0 -0.991316 -2.462746 -1.101419 37 1 0 1.993012 -3.007529 -0.758116 38 1 0 3.115136 -2.847520 -2.102331 39 1 0 1.893286 -4.101325 -2.120756 40 1 0 1.571384 0.938470 3.906972 41 1 0 1.702878 -0.831238 3.922437 42 1 0 0.118551 -0.061154 3.901200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363098 0.000000 3 N 2.361680 1.344399 0.000000 4 C 2.718928 2.325355 1.347664 0.000000 5 C 2.383161 2.720300 2.362906 1.360587 0.000000 6 C 1.404459 2.407049 2.785362 2.406339 1.407117 7 C 2.530311 3.780032 4.277132 3.784238 2.540595 8 Si 4.190821 5.290037 5.483078 4.644100 3.317089 9 C 4.473322 5.285185 5.283843 4.451230 3.418629 10 C 5.404517 6.655057 7.088316 6.405673 5.088428 11 C 5.348568 6.279133 6.171462 5.065820 3.811301 12 Si 3.441483 4.593518 5.161787 4.779598 3.697189 13 C 5.145130 6.387988 6.976294 6.490463 5.279596 14 C 3.343879 4.356583 5.271486 5.367293 4.614394 15 C 4.139264 4.899789 5.052709 4.470856 3.613501 16 C 3.736390 2.473118 1.494540 2.455303 3.722845 17 H 1.068105 2.097975 3.315092 3.786339 3.366390 18 H 2.128794 1.068663 2.060720 3.274696 3.787994 19 H 3.787337 3.273083 2.061555 1.069588 2.129410 20 H 3.365790 3.786257 3.314627 2.093516 1.066868 21 H 2.626319 3.971449 4.730157 4.480720 3.365430 22 H 5.557914 6.361439 6.309435 5.420314 4.418432 23 H 4.380710 4.949257 4.691535 3.742597 2.904478 24 H 4.214724 5.022535 5.203378 4.621174 3.713395 25 H 6.311259 7.502302 7.828281 7.050685 5.754553 26 H 5.253519 6.521110 7.108801 6.602943 5.358768 27 H 5.801700 7.105079 7.597194 6.932064 5.585942 28 H 6.288580 7.203215 7.044461 5.893052 4.688877 29 H 5.681682 6.675960 6.659092 5.619035 4.358931 30 H 5.230712 5.963852 5.643558 4.429078 3.322083 31 H 5.825074 6.998038 7.599967 7.172187 6.043168 32 H 5.683445 6.905402 7.335050 6.664361 5.385071 33 H 5.329575 6.647388 7.375749 6.987158 5.761824 34 H 4.389682 5.311589 6.180949 6.266574 5.536274 35 H 3.448308 4.547346 5.630016 5.830709 5.057199 36 H 2.874187 3.622384 4.545344 4.830838 4.331760 37 H 3.686742 4.185317 4.210472 3.717096 3.136413 38 H 4.715107 5.460919 5.417048 4.586011 3.642297 39 H 4.990291 5.704615 5.907118 5.423977 4.664298 40 H 4.314441 3.133891 2.110847 2.774252 4.051678 41 H 4.356175 3.184489 2.109987 2.716752 4.017678 42 H 3.903480 2.541605 2.105919 3.328374 4.467438 6 7 8 9 10 6 C 0.000000 7 C 1.494562 0.000000 8 Si 2.935420 1.933202 0.000000 9 C 3.385563 3.102361 1.886996 0.000000 10 C 4.396959 3.078147 1.879802 3.041130 0.000000 11 C 3.960522 3.177369 1.885100 3.089752 3.086625 12 Si 2.812667 1.954851 3.338215 4.917618 4.042748 13 C 4.422357 3.141306 3.707083 5.545325 3.594316 14 C 3.501455 3.123060 4.882614 6.210126 5.386057 15 C 3.401797 3.131458 4.178846 5.630343 5.313149 16 C 4.279653 5.771534 6.918197 6.552886 8.551397 17 H 2.151526 2.750714 4.517008 4.944590 5.392921 18 H 3.386566 4.655998 6.243967 6.209639 7.486375 19 H 3.388668 4.665991 5.261087 4.923157 7.096189 20 H 2.154948 2.768529 2.946127 3.101662 4.817214 21 H 2.092542 1.096754 2.428931 3.391950 2.964310 22 H 4.457165 4.039263 2.471143 1.088443 3.162827 23 H 3.294014 3.439288 2.533903 1.086027 4.017355 24 H 3.411868 3.234367 2.495385 1.088493 3.288082 25 H 5.239767 4.024040 2.464103 3.184899 1.088577 26 H 4.474990 3.239038 2.494162 3.268067 1.088334 27 H 4.827793 3.373254 2.518800 4.015044 1.084493 28 H 4.899567 4.103030 2.468410 3.279303 3.257644 29 H 4.359700 3.410612 2.507932 4.047401 3.324162 30 H 3.839986 3.455965 2.527353 3.333239 4.054566 31 H 5.222941 4.076785 4.758297 6.603957 4.640189 32 H 4.735273 3.403227 3.400329 5.285250 3.244850 33 H 4.730996 3.356641 3.862436 5.597680 3.287474 34 H 4.517774 4.057944 5.686012 7.150990 6.049330 35 H 3.768615 3.284677 4.995130 6.211238 5.224457 36 H 3.339030 3.441365 5.328433 6.441592 6.098061 37 H 3.131137 3.358605 4.592485 5.763389 5.948687 38 H 3.714193 3.353445 3.885104 5.327089 5.108625 39 H 4.409359 4.079166 5.124440 6.669254 6.061535 40 H 4.731061 6.211519 7.128442 6.478296 8.775254 41 H 4.746629 6.197968 7.324151 7.097820 9.034911 42 H 4.748234 6.212215 7.535898 7.224887 9.054179 11 12 13 14 15 11 C 0.000000 12 Si 3.838294 0.000000 13 C 3.996802 1.877545 0.000000 14 C 5.675702 1.883728 3.055603 0.000000 15 C 3.891638 1.881102 3.090617 3.067412 0.000000 16 C 7.508497 6.573109 8.414557 6.536898 6.287477 17 H 5.853093 3.437414 4.976783 2.903137 4.504413 18 H 7.311603 5.327206 7.099943 4.740374 5.701872 19 H 5.397562 5.612167 7.266017 6.316137 5.040257 20 H 2.999917 3.876153 5.217115 5.146251 3.586019 21 H 4.003932 2.413556 3.309249 3.065439 3.972604 22 H 3.335305 5.749360 6.119197 7.136332 6.439194 23 H 3.297151 5.217206 6.098014 6.493969 5.618307 24 H 4.037730 5.158898 5.854181 6.173488 6.111397 25 H 3.305121 5.044447 4.496344 6.461853 6.155677 26 H 4.039129 4.338175 4.008808 5.353843 5.843687 27 H 3.306290 3.780766 2.861621 5.127449 5.074605 28 H 1.088536 4.853585 4.770725 6.688794 4.942072 29 H 1.087059 3.487191 3.326590 5.370042 3.432410 30 H 1.087994 4.116529 4.641439 5.895366 3.744166 31 H 4.845423 2.454645 1.088640 3.216036 3.281050 32 H 3.307422 2.512514 1.085672 4.024705 3.322115 33 H 4.528585 2.500357 1.086959 3.278733 4.045508 34 H 6.278899 2.460297 3.155037 1.088731 3.327762 35 H 6.083177 2.511899 3.349629 1.088275 4.027699 36 H 6.102330 2.515075 4.014983 1.086072 3.219300 37 H 4.415447 2.501246 4.043115 3.272058 1.087348 38 H 3.143956 2.505722 3.337454 4.029625 1.087127 39 H 4.728310 2.473396 3.274205 3.271571 1.088243 40 H 7.742337 7.250760 9.040356 7.353089 7.023954 41 H 7.665610 6.779002 8.627004 6.805755 6.192795 42 H 8.275040 6.914806 8.770397 6.583249 6.771893 16 17 18 19 20 16 C 0.000000 17 H 4.570934 0.000000 18 H 2.619078 2.439589 0.000000 19 H 2.583557 4.854038 4.117796 0.000000 20 H 4.548818 4.276315 4.853237 2.438460 0.000000 21 H 6.200427 2.445987 4.681748 5.439266 3.735695 22 H 7.525962 5.993618 7.277884 5.779347 3.957303 23 H 5.845852 5.053148 5.910306 4.050138 2.516638 24 H 6.446679 4.545358 5.831152 5.215999 3.695512 25 H 9.255501 6.367432 8.362356 7.640625 5.347204 26 H 8.556556 5.078221 7.247664 7.383201 5.280890 27 H 9.084519 5.706638 7.914788 7.643432 5.310294 28 H 8.341451 6.783254 8.240110 6.129892 3.812528 29 H 8.016472 6.089954 7.675357 5.995682 3.637205 30 H 6.876793 5.902680 7.024161 4.596676 2.354380 31 H 8.982957 5.613008 7.642884 7.926391 6.003772 32 H 8.780785 5.662574 7.715659 7.334458 5.107187 33 H 8.837249 4.984067 7.288382 7.834769 5.779812 34 H 7.377217 3.949999 5.630127 7.162023 5.991681 35 H 6.905916 2.715496 4.820289 6.844596 5.645481 36 H 5.690547 2.533727 3.900037 5.771086 5.016991 37 H 5.337928 4.206248 4.963967 4.252898 3.291737 38 H 6.644091 5.200934 6.363775 4.994722 3.294792 39 H 7.054035 5.236200 6.403710 5.956758 4.649122 40 H 1.079442 5.168606 3.312025 2.679651 4.773335 41 H 1.079205 5.229104 3.390605 2.562936 4.711853 42 H 1.077706 4.540310 2.228185 3.620624 5.390744 21 22 23 24 25 21 H 0.000000 22 H 4.281071 0.000000 23 H 3.927780 1.748176 0.000000 24 H 3.200285 1.750572 1.756509 0.000000 25 H 3.978873 2.923201 4.178375 3.533442 0.000000 26 H 2.756337 3.466753 4.303621 3.144321 1.749797 27 H 3.281770 4.170640 4.916855 4.308380 1.748833 28 H 4.812297 3.158440 3.545672 4.291636 3.105960 29 H 4.220097 4.321540 4.318305 4.907327 3.649814 30 H 4.431731 3.684654 3.176059 4.318461 4.297235 31 H 4.252519 7.183053 7.107293 6.923341 5.498593 32 H 3.742019 5.710812 5.846831 5.760539 3.967770 33 H 3.171789 6.123441 6.296396 5.747312 4.215467 34 H 4.036254 8.033601 7.452968 7.172567 7.108443 35 H 2.849666 7.112060 6.617834 6.007572 6.312410 36 H 3.487314 7.443704 6.565880 6.370303 7.160917 37 H 4.221075 6.658514 5.577393 6.186027 6.796547 38 H 4.323541 6.016734 5.271954 5.979716 5.806972 39 H 4.804664 7.445888 6.692974 7.144247 6.907721 40 H 6.621768 7.373486 5.687959 6.342009 9.385350 41 H 6.758269 8.052245 6.335476 7.131807 9.736061 42 H 6.495570 8.230249 6.614671 6.994288 9.820023 26 27 28 29 30 26 H 0.000000 27 H 1.756613 0.000000 28 H 4.267179 3.539905 0.000000 29 H 4.318570 3.179917 1.748979 0.000000 30 H 4.922961 4.334739 1.747121 1.753131 0.000000 31 H 5.040876 3.823362 5.613053 4.037046 5.408371 32 H 3.918597 2.446049 3.948560 2.510065 4.055630 33 H 3.463975 2.502628 5.197485 3.999808 5.295777 34 H 6.074799 5.619811 7.278004 5.805768 6.520737 35 H 4.981414 5.008364 7.030096 5.858832 6.423707 36 H 6.051288 5.971655 7.156827 5.901529 6.145420 37 H 6.399029 5.862046 5.481594 4.168890 4.050551 38 H 5.807094 4.899913 4.133914 2.640623 2.905476 39 H 6.595388 5.662405 5.725418 4.087216 4.628577 40 H 8.764915 9.412175 8.475775 8.370456 7.089483 41 H 9.147439 9.499095 8.514077 8.102081 6.931600 42 H 8.956164 9.557595 9.146489 8.733352 7.720968 31 32 33 34 35 31 H 0.000000 32 H 1.749287 0.000000 33 H 1.750374 1.758049 0.000000 34 H 2.935880 4.170500 3.435108 0.000000 35 H 3.624111 4.358536 3.209774 1.748659 0.000000 36 H 4.178111 4.904539 4.317645 1.746082 1.764098 37 H 4.266146 4.338190 4.910070 3.653721 4.252819 38 H 3.629395 3.206147 4.340255 4.317693 4.907104 39 H 3.093194 3.574672 4.276976 3.166504 4.300895 40 H 9.690862 9.330706 9.424140 8.250626 7.655854 41 H 9.112711 8.956162 9.163787 7.547780 7.319735 42 H 9.291645 9.248761 9.123824 7.392404 6.866020 36 37 38 39 40 36 H 0.000000 37 H 3.053008 0.000000 38 H 4.244151 1.758317 0.000000 39 H 3.470579 1.750178 1.750795 0.000000 40 H 6.574168 6.124682 7.268329 7.863629 0.000000 41 H 5.929556 5.169913 6.508279 6.873857 1.774653 42 H 5.659120 5.822710 7.265379 7.465696 1.763521 41 42 41 H 0.000000 42 H 1.761696 0.000000 Interatomic angles: C1-C2-N3=121.4465 C2-N3-C4=119.4878 N3-C4-C5=121.4964 C2-C1-C6=120.8492 C1-C6-C7=121.5441 C6-C7-Si8=117.2483 C7-Si8-C9=108.5961 C7-Si8-C10=107.6531 C9-Si8-C10=107.6758 C7-Si8-C11=112.6327 C9-Si8-C11=109.9911 C10-Si8-C11=110.1379 C6-C7-Si12=108.519 Si8-C7-Si12=118.3146 C7-Si12-C13=110.0876 C7-Si12-C14=108.8839 C13-Si12-C14=108.6591 C7-Si12-C15=109.426 C13-Si12-C15=110.625 C14-Si12-C15=109.1261 C2-N3-C16=121.0926 C4-N3-C16=119.4191 C2-C1-H17=118.7958 C6-C1-H17=120.3446 C1-C2-H18=121.7182 N3-C2-H18=116.8348 N3-C4-H19=116.5767 C5-C4-H19=121.9263 C4-C5-H20=118.6832 C6-C7-H21=106.7015 Si8-C7-H21=103.0785 Si12-C7-H21=100.7654 Si8-C9-H22=109.3504 Si8-C9-H23=114.2049 H22-C9-H23=107.0189 Si8-C9-H24=111.1377 H22-C9-H24=107.0555 H23-C9-H24=107.757 Si8-C10-H25=109.3071 Si8-C10-H26=111.5468 H25-C10-H26=106.9887 Si8-C10-H27=113.6344 H25-C10-H27=107.1769 H26-C10-H27=107.8886 Si8-C11-H28=109.272 Si8-C11-H29=112.2887 H28-C11-H29=107.0099 Si8-C11-H30=113.7215 H28-C11-H30=106.7793 H29-C11-H30=107.4173 Si12-C13-H31=108.7639 Si12-C13-H32=113.2435 H31-C13-H32=107.1287 Si12-C13-H33=112.2443 H31-C13-H33=107.1332 H32-C13-H33=108.0317 Si12-C14-H34=108.7623 Si12-C14-H35=112.6188 H34-C14-H35=106.8813 Si12-C14-H36=112.9826 H34-C14-H36=106.8098 H35-C14-H36=108.4507 Si12-C15-H37=112.044 Si12-C15-H38=112.3951 H37-C15-H38=107.922 Si12-C15-H39=109.9192 H37-C15-H39=107.1165 H38-C15-H39=107.187 N3-C16-H40=109.1197 N3-C16-H41=109.0655 H40-C16-H41=110.5939 N3-C16-H42=108.8313 H40-C16-H42=109.6754 H41-C16-H42=109.5252 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.740431 0.524836 -1.222952 2 6 0 3.082945 0.446830 -1.000229 3 7 0 3.583190 -0.256265 0.030704 4 6 0 2.742379 -0.894478 0.868511 5 6 0 1.394158 -0.853404 0.690161 6 6 0 0.831960 -0.149281 -0.390635 7 6 0 -0.645104 0.005160 -0.558397 8 14 0 -1.749029 -1.523291 -0.131244 9 6 0 -0.826241 -3.091017 -0.632693 10 6 0 -3.303720 -1.415188 -1.182388 11 6 0 -2.205231 -1.600621 1.696186 12 14 0 -1.170189 1.752960 0.142261 13 6 0 -3.035552 1.948341 0.056104 14 6 0 -0.374205 3.096363 -0.911357 15 6 0 -0.567388 1.922727 1.916058 16 6 0 5.057250 -0.347264 0.259870 17 1 0 1.389276 1.094145 -2.055674 18 1 0 3.787118 0.943503 -1.632286 19 1 0 3.189576 -1.428937 1.679921 20 1 0 0.769430 -1.362803 1.389043 21 1 0 -0.827064 0.150981 -1.630077 22 1 0 -1.502028 -3.942134 -0.572532 23 1 0 0.031807 -3.321664 -0.008184 24 1 0 -0.480246 -3.030286 -1.662943 25 1 0 -3.888574 -2.324361 -1.054519 26 1 0 -3.065517 -1.336626 -2.241424 27 1 0 -3.946903 -0.581466 -0.922871 28 1 0 -2.849937 -2.460409 1.869470 29 1 0 -2.754312 -0.720690 2.021652 30 1 0 -1.348121 -1.712500 2.356925 31 1 0 -3.300480 2.941837 0.413755 32 1 0 -3.570232 1.233112 0.673557 33 1 0 -3.411718 1.862984 -0.960111 34 1 0 -0.792340 4.059888 -0.624796 35 1 0 -0.573852 2.968523 -1.973496 36 1 0 0.700334 3.165576 -0.769477 37 1 0 0.516125 1.864388 1.986214 38 1 0 -0.986412 1.162453 2.570464 39 1 0 -0.862666 2.890376 2.316979 40 1 0 5.373081 -1.370968 0.127672 41 1 0 5.280238 -0.007295 1.259560 42 1 0 5.560047 0.282836 -0.455405 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5613617 0.3078536 0.2414612 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1427.7119234820 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.67652366 A.U. after 13 cycles Convg = 0.1800D-08 -V/T = 2.0050 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000477420 0.008442041 -0.000609539 2 6 -0.000128244 0.000116921 0.000029463 3 7 0.000443065 0.000090245 -0.000073692 4 6 -0.000128049 0.000010630 0.000266817 5 6 -0.000280107 0.000034764 -0.000575385 6 6 0.003685704 -0.012694085 0.001761526 7 6 -0.008338266 0.005203414 -0.001618844 8 14 0.000363626 0.000049580 0.000136894 9 6 0.000015772 0.000130490 -0.000041376 10 6 -0.000162569 -0.000040617 -0.000000913 11 6 0.000061520 -0.000043248 0.000120713 12 14 0.005512766 -0.000707368 0.000183236 13 6 -0.000025397 -0.000044660 -0.000084814 14 6 -0.000076699 -0.000211459 -0.000070813 15 6 0.000301439 0.000249684 -0.000143032 16 6 -0.000227803 -0.000083028 0.000043524 17 1 -0.000067337 -0.000047081 -0.000038607 18 1 -0.000017849 -0.000023035 0.000048263 19 1 -0.000013414 0.000049096 -0.000030409 20 1 0.000026103 0.000022848 -0.000055287 21 1 0.000110965 -0.000376537 0.000307926 22 1 0.000027692 -0.000027621 0.000036215 23 1 0.000031039 -0.000116201 0.000110151 24 1 0.000061961 0.000064052 -0.000059621 25 1 0.000012026 0.000009113 0.000040029 26 1 -0.000028808 0.000009125 -0.000028985 27 1 -0.000018105 0.000056590 -0.000002204 28 1 -0.000020396 0.000016568 -0.000018078 29 1 0.000026410 0.000098401 0.000043574 30 1 -0.000189985 0.000054724 0.000145234 31 1 -0.000013757 -0.000013386 -0.000029421 32 1 -0.000124297 -0.000061823 0.000006600 33 1 -0.000008052 0.000022537 -0.000028832 34 1 -0.000110698 0.000046044 -0.000035732 35 1 0.000046878 -0.000005010 -0.000000808 36 1 -0.000071366 0.000018034 0.000097524 37 1 0.000030353 -0.000232940 0.000152491 38 1 -0.000211596 -0.000051770 0.000048044 39 1 -0.000047227 0.000007543 -0.000008006 40 1 0.000021118 -0.000041578 -0.000044710 41 1 0.000047510 0.000025981 0.000037916 42 1 -0.000038505 -0.000006977 -0.000017032 ------------------------------------------------------------------- Cartesian Forces: Max 0.012694085 RMS 0.001740478 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000371( 1) 3 N 2 -0.000362( 2) 1 -0.002400( 42) 4 C 3 -0.000155( 3) 2 -0.002199( 43) 1 0.000425( 82) 0 5 C 4 0.000619( 4) 3 -0.000799( 44) 2 0.000116( 83) 0 6 C 1 0.000060( 5) 2 -0.001702( 45) 3 0.000740( 84) 0 7 C 6 0.000423( 6) 1 0.000228( 46) 2 0.000565( 85) 0 8 Si 7 0.000027( 7) 6 -0.002468( 47) 1 0.000272( 86) 0 9 C 8 0.000091( 8) 7 0.000297( 48) 6 0.000466( 87) 0 10 C 8 0.000069( 9) 7 -0.000433( 49) 6 0.000381( 88) 0 11 C 8 -0.000193( 10) 7 -0.000554( 50) 6 -0.001187( 89) 0 12 Si 7 -0.000055( 11) 6 0.000544( 51) 1 -0.018425( 90) 0 13 C 12 0.000134( 12) 7 0.000450( 52) 6 -0.000537( 91) 0 14 C 12 0.000230( 13) 7 0.000202( 53) 6 0.000272( 92) 0 15 C 12 0.000087( 14) 7 0.000276( 54) 6 -0.000210( 93) 0 16 C 3 0.000020( 15) 2 -0.000572( 55) 1 0.000175( 94) 0 17 H 1 0.000078( 16) 2 0.000003( 56) 3 -0.000083( 95) 0 18 H 2 0.000041( 17) 1 0.000064( 57) 6 0.000039( 96) 0 19 H 4 -0.000029( 18) 3 0.000036( 58) 2 -0.000088( 97) 0 20 H 5 0.000047( 19) 4 0.000077( 59) 3 -0.000041( 98) 0 21 H 7 -0.000363( 20) 6 -0.000381( 60) 1 -0.000573( 99) 0 22 H 9 -0.000019( 21) 8 0.000012( 61) 7 -0.000096( 100) 0 23 H 9 0.000126( 22) 8 -0.000206( 62) 7 -0.000053( 101) 0 24 H 9 -0.000028( 23) 8 0.000105( 63) 7 -0.000173( 102) 0 25 H 10 -0.000005( 24) 8 -0.000080( 64) 7 -0.000033( 103) 0 26 H 10 0.000028( 25) 8 0.000062( 65) 7 -0.000015( 104) 0 27 H 10 -0.000041( 26) 8 0.000085( 66) 7 0.000023( 105) 0 28 H 11 0.000004( 27) 8 -0.000057( 67) 7 -0.000030( 106) 0 29 H 11 -0.000110( 28) 8 0.000016( 68) 7 0.000026( 107) 0 30 H 11 0.000037( 29) 8 -0.000483( 69) 7 0.000115( 108) 0 31 H 13 0.000023( 30) 12 0.000049( 70) 7 0.000025( 109) 0 32 H 13 -0.000128( 31) 12 0.000094( 71) 7 0.000058( 110) 0 33 H 13 0.000033( 32) 12 0.000030( 72) 7 0.000022( 111) 0 34 H 14 -0.000001( 33) 12 0.000179( 73) 7 -0.000176( 112) 0 35 H 14 -0.000035( 34) 12 -0.000065( 74) 7 -0.000004( 113) 0 36 H 14 0.000102( 35) 12 0.000111( 75) 7 0.000074( 114) 0 37 H 15 0.000136( 36) 12 0.000399( 76) 7 0.000283( 115) 0 38 H 15 -0.000223( 37) 12 0.000003( 77) 7 -0.000017( 116) 0 39 H 15 0.000003( 38) 12 -0.000087( 78) 7 -0.000045( 117) 0 40 H 16 -0.000042( 39) 3 -0.000068( 79) 2 -0.000070( 118) 0 41 H 16 0.000017( 40) 3 0.000069( 80) 2 0.000104( 119) 0 42 H 16 0.000031( 41) 3 -0.000058( 81) 2 0.000007( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.018424839 RMS 0.001749129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 4 out of a maximum of 130 on scan point 15 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 3 4 Trust test= 8.35D-01 RLast= 2.18D-01 DXMaxT set to 2.00D-01 Eigenvalues --- 0.00085 0.00305 0.00404 0.00627 0.00739 Eigenvalues --- 0.00979 0.01633 0.02268 0.03595 0.04129 Eigenvalues --- 0.04987 0.06988 0.07672 0.07752 0.07846 Eigenvalues --- 0.08007 0.08168 0.08221 0.08292 0.08501 Eigenvalues --- 0.09026 0.09158 0.09187 0.09356 0.09967 Eigenvalues --- 0.10442 0.10792 0.12994 0.13136 0.15999 Eigenvalues --- 0.17078 0.17770 0.17856 0.18325 0.18719 Eigenvalues --- 0.18839 0.19436 0.19646 0.19929 0.20146 Eigenvalues --- 0.20575 0.21124 0.21664 0.21811 0.22420 Eigenvalues --- 0.23091 0.24339 0.26374 0.28134 0.28595 Eigenvalues --- 0.29919 0.30141 0.30253 0.30677 0.31204 Eigenvalues --- 0.31466 0.31714 0.31983 0.32337 0.32572 Eigenvalues --- 0.33032 0.33130 0.33311 0.33685 0.33842 Eigenvalues --- 0.34012 0.34062 0.34218 0.34834 0.35097 Eigenvalues --- 0.35138 0.35999 0.36221 0.36408 0.37618 Eigenvalues --- 0.38099 0.38339 0.38370 0.38406 0.38420 Eigenvalues --- 0.38456 0.38504 0.38527 0.38584 0.38616 Eigenvalues --- 0.38676 0.38765 0.38994 0.39202 0.39289 Eigenvalues --- 0.39472 0.39573 0.39904 0.40311 0.40637 Eigenvalues --- 0.40815 0.41167 0.41247 0.41312 0.41611 Eigenvalues --- 0.42640 0.43808 0.44960 0.46873 0.47274 Eigenvalues --- 0.49217 0.50068 0.51845 0.54475 0.56265 Eigenvalues --- 0.59044 0.61768 0.67865 0.76339 0.83705 Eigenvalues --- 0.98454 2.14177 3.47400 24.156211000.00000 RFO step: Lambda=-5.05733234D-05. Quartic linear search produced a step of -0.04588. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57588 -0.00037 0.00001 0.00008 0.00009 2.57597 r2 2.54055 -0.00036 0.00000 0.00030 0.00030 2.54084 r3 2.54672 -0.00015 0.00007 -0.00050 -0.00043 2.54629 r4 2.57114 0.00062 -0.00007 0.00065 0.00058 2.57172 r5 2.65404 0.00006 -0.00005 -0.00031 -0.00036 2.65368 r6 2.82431 0.00042 -0.00033 0.00295 0.00262 2.82693 r7 3.65322 0.00003 0.00020 0.00121 0.00140 3.65462 r8 3.56591 0.00009 -0.00009 0.00055 0.00047 3.56637 r9 3.55231 0.00007 -0.00005 -0.00003 -0.00008 3.55223 r10 3.56232 -0.00019 -0.00005 -0.00064 -0.00069 3.56163 r11 3.69413 -0.00006 -0.00006 -0.00148 -0.00154 3.69259 r12 3.54805 0.00013 -0.00002 0.00066 0.00063 3.54868 r13 3.55973 0.00023 -0.00003 0.00115 0.00113 3.56086 r14 3.55477 0.00009 -0.00004 0.00037 0.00033 3.55510 r15 2.82427 0.00002 -0.00002 0.00024 0.00022 2.82449 r16 2.01843 0.00008 0.00001 -0.00025 -0.00024 2.01818 r17 2.01948 0.00004 0.00000 0.00002 0.00002 2.01950 r18 2.02123 -0.00003 0.00000 -0.00002 -0.00002 2.02121 r19 2.01609 0.00005 0.00010 0.00011 0.00021 2.01630 r20 2.07256 -0.00036 -0.00010 -0.00085 -0.00095 2.07162 r21 2.05686 -0.00002 -0.00002 0.00012 0.00011 2.05697 r22 2.05229 0.00013 0.00004 0.00016 0.00021 2.05250 r23 2.05695 -0.00003 -0.00001 -0.00019 -0.00021 2.05675 r24 2.05711 -0.00001 -0.00001 0.00001 0.00001 2.05712 r25 2.05665 0.00003 -0.00001 0.00014 0.00013 2.05678 r26 2.04940 -0.00004 0.00004 -0.00029 -0.00025 2.04915 r27 2.05703 0.00000 0.00001 -0.00016 -0.00015 2.05688 r28 2.05424 -0.00011 -0.00001 -0.00020 -0.00021 2.05403 r29 2.05601 0.00004 -0.00002 0.00005 0.00003 2.05604 r30 2.05723 0.00002 -0.00001 0.00008 0.00007 2.05730 r31 2.05162 -0.00013 0.00003 -0.00019 -0.00017 2.05146 r32 2.05406 0.00003 0.00001 0.00012 0.00012 2.05418 r33 2.05740 0.00000 -0.00001 -0.00009 -0.00010 2.05730 r34 2.05654 -0.00003 0.00000 0.00009 0.00009 2.05663 r35 2.05238 0.00010 0.00001 0.00022 0.00024 2.05262 r36 2.05479 0.00014 0.00001 0.00033 0.00033 2.05513 r37 2.05437 -0.00022 -0.00006 -0.00074 -0.00081 2.05356 r38 2.05648 0.00000 0.00004 0.00012 0.00016 2.05664 r39 2.03985 -0.00004 0.00000 -0.00019 -0.00019 2.03966 r40 2.03940 0.00002 0.00000 0.00010 0.00010 2.03950 r41 2.03657 0.00003 0.00000 0.00004 0.00004 2.03661 a1 2.11964 -0.00240 0.00005 0.00001 0.00006 2.11970 a2 2.08545 -0.00220 0.00002 0.00015 0.00016 2.08562 a3 2.12051 -0.00080 -0.00004 -0.00032 -0.00036 2.12016 a4 2.10922 -0.00170 -0.00009 -0.00040 -0.00049 2.10873 a5 2.12134 0.00023 0.00057 0.00251 0.00308 2.12443 a6 2.04637 -0.00247 -0.00099 -0.00506 -0.00606 2.04031 a7 1.89536 0.00030 -0.00042 0.00414 0.00373 1.89909 a8 1.87890 -0.00043 -0.00007 0.00073 0.00065 1.87955 a9 1.96581 -0.00055 0.00023 -0.00421 -0.00398 1.96183 a10 1.89401 0.00054 0.00059 0.00260 0.00318 1.89720 a11 1.92139 0.00045 -0.00031 -0.00077 -0.00108 1.92031 a12 1.90038 0.00020 -0.00033 0.00020 -0.00013 1.90025 a13 1.90984 0.00028 0.00038 0.00120 0.00158 1.91142 a14 2.11346 -0.00057 -0.00004 -0.00058 -0.00062 2.11285 a15 2.07338 0.00000 0.00004 -0.00041 -0.00037 2.07301 a16 2.12438 0.00006 -0.00002 0.00013 0.00011 2.12449 a17 2.03465 0.00004 -0.00001 0.00026 0.00025 2.03489 a18 2.07141 0.00008 0.00014 -0.00004 0.00010 2.07152 a19 1.86229 -0.00038 -0.00005 -0.00243 -0.00249 1.85980 a20 1.90852 0.00001 0.00021 -0.00246 -0.00225 1.90627 a21 1.99325 -0.00021 -0.00058 0.00030 -0.00028 1.99297 a22 1.93972 0.00010 0.00020 0.00213 0.00233 1.94205 a23 1.90777 -0.00008 0.00012 0.00025 0.00037 1.90814 a24 1.94686 0.00006 0.00011 -0.00205 -0.00194 1.94492 a25 1.98329 0.00008 -0.00027 0.00181 0.00154 1.98483 a26 1.90716 -0.00006 -0.00007 0.00159 0.00152 1.90867 a27 1.95981 0.00002 0.00016 0.00087 0.00103 1.96083 a28 1.98482 -0.00048 -0.00017 -0.00403 -0.00420 1.98062 a29 1.89829 0.00005 0.00016 -0.00082 -0.00066 1.89763 a30 1.97647 0.00009 -0.00011 0.00049 0.00038 1.97685 a31 1.95903 0.00003 -0.00004 0.00055 0.00051 1.95954 a32 1.89826 0.00018 0.00019 0.00016 0.00035 1.89861 a33 1.96557 -0.00006 -0.00006 -0.00093 -0.00100 1.96457 a34 1.97192 0.00011 -0.00013 0.00121 0.00108 1.97300 a35 1.95554 0.00040 0.00007 0.00273 0.00280 1.95834 a36 1.96167 0.00000 0.00007 0.00154 0.00162 1.96328 a37 1.91845 -0.00009 -0.00011 -0.00317 -0.00329 1.91517 a38 1.90450 -0.00007 0.00000 -0.00056 -0.00056 1.90394 a39 1.90355 0.00007 0.00002 0.00035 0.00037 1.90392 a40 1.89946 -0.00006 0.00000 -0.00001 -0.00001 1.89946 d1 -0.00544 0.00042 0.00020 0.00020 0.00040 -0.00503 d2 0.00911 0.00012 -0.00026 -0.00017 -0.00042 0.00869 d3 -0.01885 0.00074 0.00027 0.00061 0.00087 -0.01798 d4 3.06223 0.00057 0.00048 0.00130 0.00178 3.06401 d6 5.66225 0.00047 0.00199 -0.00186 0.00013 5.66237 d7 3.63222 0.00038 0.00150 -0.00252 -0.00103 3.63119 d8 1.50974 -0.00119 0.00138 -0.00703 -0.00565 1.50409 d10 3.20591 -0.00054 -0.00109 -0.00961 -0.01070 3.19521 d11 1.12860 0.00027 -0.00094 -0.00656 -0.00749 1.12110 d12 5.33139 -0.00021 -0.00062 -0.00929 -0.00991 5.32148 d13 3.13123 0.00018 -0.00012 0.00689 0.00677 3.13800 d14 3.14314 -0.00008 0.00018 -0.00011 0.00007 3.14321 d15 3.12731 0.00004 0.00018 0.00035 0.00054 3.12785 d16 3.15528 -0.00009 -0.00037 -0.00028 -0.00065 3.15463 d17 3.15753 -0.00004 -0.00031 -0.00003 -0.00034 3.15719 d18 6.85615 -0.00057 -0.00392 0.00070 -0.00323 6.85292 d19 3.32451 -0.00010 -0.00160 -0.01707 -0.01867 3.30584 d20 1.23245 -0.00005 -0.00142 -0.01488 -0.01630 1.21615 d21 5.38353 -0.00017 -0.00121 -0.01763 -0.01884 5.36469 d22 3.02127 -0.00003 0.00052 0.02370 0.02422 3.04549 d23 0.95984 -0.00002 0.00032 0.02495 0.02527 0.98511 d24 5.10977 0.00002 0.00043 0.02557 0.02600 5.13577 d25 3.11078 -0.00003 0.00048 0.01854 0.01902 3.12980 d26 1.04133 0.00003 0.00039 0.01625 0.01663 1.05796 d27 5.19102 0.00012 0.00027 0.01821 0.01848 5.20950 d28 3.18042 0.00002 0.00154 0.00037 0.00191 3.18233 d29 1.10390 0.00006 0.00147 0.00095 0.00241 1.10631 d30 5.24628 0.00002 0.00161 0.00015 0.00176 5.24804 d31 2.98305 -0.00018 0.00236 -0.02210 -0.01974 2.96331 d32 0.91868 0.00000 0.00221 -0.02069 -0.01848 0.90020 d33 5.04975 0.00007 0.00243 -0.02068 -0.01826 5.03149 d34 1.07308 0.00028 0.00011 0.01286 0.01297 1.08604 d35 -1.05153 -0.00002 -0.00005 0.00951 0.00946 -1.04207 d36 3.14962 -0.00004 0.00000 0.01178 0.01178 3.16140 d37 -2.00692 -0.00007 0.00245 -0.05155 -0.04910 -2.05602 d38 2.16599 0.00010 0.00247 -0.05132 -0.04884 2.11714 d39 0.08140 0.00001 0.00250 -0.05303 -0.05053 0.03087 d5 8.86068 0.00027 -0.00457 0.00026 -0.00431 8.85637 d9 4.97419 -0.01842 0.00000 0.00000 0.00000 4.97419 Item Value Threshold Converged? Maximum Force 0.002468 0.002500 YES RMS Force 0.000482 0.001667 YES Maximum Displacement 0.050529 0.010000 NO RMS Displacement 0.010501 0.006667 NO Predicted change in Energy=-2.823864D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.363145( 1) 3 3 N 2 1.344557( 2) 1 121.450( 42) 4 4 C 3 1.347438( 3) 2 119.497( 43) 1 -0.288( 82) 0 5 5 C 4 1.360893( 4) 3 121.476( 44) 2 0.498( 83) 0 6 6 C 1 1.404268( 5) 2 120.821( 45) 3 -1.030( 84) 0 7 7 C 6 1.495947( 6) 1 121.721( 46) 2 175.555( 85) 0 8 8 Si 7 1.933944( 7) 6 116.901( 47) 1 507.433( 86) 0 9 9 C 8 1.887242( 8) 7 108.810( 48) 6 324.430( 87) 0 10 10 C 8 1.879758( 9) 7 107.690( 49) 6 208.052( 88) 0 11 11 C 8 1.884733( 10) 7 112.405( 50) 6 86.178( 89) 0 12 12 Si 7 1.954034( 11) 6 108.701( 51) 1 285.000( 90) 0 13 13 C 12 1.877880( 12) 7 110.026( 52) 6 183.072( 91) 0 14 14 C 12 1.884324( 13) 7 108.876( 53) 6 64.234( 92) 0 15 15 C 12 1.881279( 14) 7 109.517( 54) 6 304.898( 93) 0 16 16 C 3 1.494656( 15) 2 121.057( 55) 1 179.794( 94) 0 17 17 H 1 1.067976( 16) 2 118.775( 56) 3 180.092( 95) 0 18 18 H 2 1.068674( 17) 1 121.724( 57) 6 179.212( 96) 0 19 19 H 4 1.069576( 18) 3 116.591( 58) 2 180.747( 97) 0 20 20 H 5 1.066979( 19) 4 118.689( 59) 3 180.893( 98) 0 21 21 H 7 1.096251( 20) 6 106.559( 60) 1 392.644( 99) 0 22 22 H 9 1.088500( 21) 8 109.221( 61) 7 189.411(100) 0 23 23 H 9 1.086138( 22) 8 114.189( 62) 7 69.680(101) 0 24 24 H 9 1.088384( 23) 8 111.271( 63) 7 307.374(102) 0 25 25 H 10 1.088580( 24) 8 109.328( 64) 7 174.494(103) 0 26 26 H 10 1.088402( 25) 8 111.436( 65) 7 56.443(104) 0 27 27 H 10 1.084362( 26) 8 113.723( 66) 7 294.258(105) 0 28 28 H 11 1.088455( 27) 8 109.359( 67) 7 179.324(106) 0 29 29 H 11 1.086948( 28) 8 112.348( 68) 7 60.617(107) 0 30 30 H 11 1.088009( 29) 8 113.481( 69) 7 298.482(108) 0 31 31 H 13 1.088677( 30) 12 108.726( 70) 7 182.334(109) 0 32 32 H 13 1.085583( 31) 12 113.265( 71) 7 63.387(110) 0 33 33 H 13 1.087024( 32) 12 112.274( 72) 7 300.691(111) 0 34 34 H 14 1.088678( 33) 12 108.783( 73) 7 169.785(112) 0 35 35 H 14 1.088323( 34) 12 112.562( 74) 7 51.578(113) 0 36 36 H 14 1.086197( 35) 12 113.045( 75) 7 288.283(114) 0 37 37 H 15 1.087525( 36) 12 112.205( 76) 7 62.226(115) 0 38 38 H 15 1.086699( 37) 12 112.488( 77) 7 -59.706(116) 0 39 39 H 15 1.088325( 38) 12 109.731( 78) 7 181.135(117) 0 40 40 H 16 1.079343( 39) 3 109.088( 79) 2 -117.801(118) 0 41 41 H 16 1.079256( 40) 3 109.087( 80) 2 121.303(119) 0 42 42 H 16 1.077729( 41) 3 108.831( 81) 2 1.769(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.363145 3 7 0 1.147034 0.000000 2.064675 4 6 0 2.324921 -0.005904 1.410352 5 6 0 2.382501 -0.001811 0.050684 6 6 0 1.205749 0.021681 -0.719491 7 6 0 1.232962 -0.076468 -2.211966 8 14 0 2.646200 0.876219 -3.125905 9 6 0 2.991142 2.485588 -2.202526 10 6 0 2.016466 1.326707 -4.838793 11 6 0 4.230434 -0.136912 -3.252351 12 14 0 0.869222 -1.926553 -2.724924 13 6 0 0.986944 -2.111796 -4.589933 14 6 0 -0.880102 -2.375547 -2.187388 15 6 0 2.092704 -3.068965 -1.866320 16 6 0 1.136788 0.004597 3.559289 17 1 0 -0.936102 0.001511 -0.514085 18 1 0 -0.908993 -0.003848 1.925089 19 1 0 3.207830 -0.018102 2.013938 20 1 0 3.339093 -0.021397 -0.421536 21 1 0 0.322793 0.415697 -2.574088 22 1 0 3.661955 3.103149 -2.797050 23 1 0 3.460429 2.350267 -1.232395 24 1 0 2.077993 3.058715 -2.053314 25 1 0 2.754568 1.948856 -5.341927 26 1 0 1.096399 1.905655 -4.784791 27 1 0 1.832748 0.468543 -5.475695 28 1 0 4.985752 0.439276 -3.783611 29 1 0 4.086863 -1.061135 -3.806115 30 1 0 4.655956 -0.398619 -2.285808 31 1 0 0.740344 -3.138392 -4.855462 32 1 0 1.980354 -1.911013 -4.978924 33 1 0 0.284331 -1.468147 -5.113071 34 1 0 -1.147351 -3.334085 -2.628978 35 1 0 -1.619943 -1.653980 -2.528596 36 1 0 -0.979032 -2.486345 -1.111395 37 1 0 2.001711 -3.029280 -0.783335 38 1 0 3.123889 -2.842717 -2.123973 39 1 0 1.906014 -4.098639 -2.165268 40 1 0 1.611779 0.907058 3.912738 41 1 0 1.662645 -0.866746 3.918498 42 1 0 0.114812 -0.023930 3.900246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363145 0.000000 3 N 2.361900 1.344557 0.000000 4 C 2.719262 2.325408 1.347438 0.000000 5 C 2.383041 2.720087 2.362741 1.360893 0.000000 6 C 1.404268 2.406589 2.784869 2.406146 1.406580 7 C 2.533543 3.782521 4.278188 3.783985 2.539015 8 Si 4.188248 5.284099 5.473334 4.632385 3.306235 9 C 4.469474 5.276275 5.271421 4.438949 3.410945 10 C 5.407422 6.655098 7.083357 6.397095 5.079954 11 C 5.337893 6.262437 6.147916 5.038744 3.787235 12 Si 3.448531 4.602115 5.170014 4.786278 3.701168 13 C 5.147934 6.393190 6.983489 6.498337 5.285352 14 C 3.347009 4.361661 5.275656 5.369461 4.613910 15 C 4.157055 4.922133 5.075978 4.491419 3.628542 16 C 3.736422 2.472925 1.494656 2.455545 3.723192 17 H 1.067976 2.097685 3.315036 3.786527 3.366319 18 H 2.128909 1.068674 2.060764 3.274624 3.787788 19 H 3.787671 3.273230 2.061500 1.069576 2.129742 20 H 3.365664 3.786171 3.314638 2.093944 1.066979 21 H 2.627343 3.972254 4.729726 4.479066 3.362460 22 H 5.555442 6.351903 6.292117 5.399640 4.403109 23 H 4.360862 4.922921 4.663284 3.718203 2.887990 24 H 4.229644 5.034479 5.213469 4.631398 3.726439 25 H 6.318376 7.506243 7.825597 7.042653 5.746633 26 H 5.265723 6.529221 7.109801 6.598721 5.354839 27 H 5.793249 7.095648 7.585968 6.919897 5.573537 28 H 6.274265 7.179122 7.009363 5.852817 4.655458 29 H 5.684626 6.674557 6.650923 5.606200 4.347633 30 H 5.202090 5.928885 5.603403 4.387430 3.284089 31 H 5.828647 7.004905 7.609416 7.182186 6.050214 32 H 5.688889 6.913437 7.345657 6.676153 5.394787 33 H 5.327269 6.646629 7.376974 6.989793 5.763404 34 H 4.398189 5.326311 6.197638 6.280896 5.544772 35 H 3.428362 4.528301 5.611591 5.813211 5.040031 36 H 2.894065 3.641945 4.559549 4.840238 4.338577 37 H 3.714431 4.217909 4.244781 3.749337 3.163251 38 H 4.727683 5.477199 5.434498 4.601881 3.653702 39 H 5.011997 5.734233 5.938628 5.450781 4.682038 40 H 4.327830 3.149764 2.110469 2.757537 4.041723 41 H 4.343992 3.169458 2.110394 2.733213 4.028188 42 H 3.902008 2.539810 2.106033 3.329336 4.467889 6 7 8 9 10 6 C 0.000000 7 C 1.495947 0.000000 8 Si 2.931888 1.933944 0.000000 9 C 3.384946 3.107316 1.887242 0.000000 10 C 4.396477 3.079448 1.879758 3.040215 0.000000 11 C 3.948323 3.173467 1.884733 3.084718 3.092028 12 Si 2.816137 1.954034 3.342749 4.923661 4.045778 13 C 4.424921 3.139715 3.718164 5.554499 3.597937 14 C 3.500314 3.122725 4.887700 6.214289 5.396921 15 C 3.413795 3.132677 4.178204 5.636779 5.306915 16 C 4.279370 5.772626 6.908681 6.541594 8.546906 17 H 2.151772 2.755671 4.518806 4.944160 5.401566 18 H 3.386235 4.659236 6.239108 6.200447 7.488578 19 H 3.388443 4.664952 5.247211 4.908562 7.084334 20 H 2.154481 2.764862 2.932478 3.094829 4.804049 21 H 2.091505 1.096251 2.432037 3.397439 2.971087 22 H 4.454733 4.043797 2.469640 1.088500 3.167348 23 H 3.281610 3.436598 2.534002 1.086138 4.017314 24 H 3.429792 3.250941 2.497319 1.088384 3.280629 25 H 5.242115 4.026646 2.464355 3.193727 1.088580 26 H 4.481962 3.250675 2.492694 3.254914 1.088402 27 H 4.818121 3.362841 2.519804 4.015468 1.084362 28 H 4.883815 4.101157 2.469210 3.265838 3.273775 29 H 4.358963 3.414034 2.508293 4.043680 3.324870 30 H 3.812339 3.438912 2.523904 3.331244 4.057264 31 H 5.225794 4.075061 4.768727 6.613117 4.643908 32 H 4.741107 3.402970 3.412578 5.297186 3.240953 33 H 4.729921 3.354561 3.875991 5.606257 3.299505 34 H 4.521548 4.056090 5.688992 7.153851 6.051117 35 H 3.750365 3.275343 4.995865 6.205195 5.238796 36 H 3.349187 3.451331 5.339232 6.455460 6.116035 37 H 3.153727 3.369134 4.599557 5.779865 5.951604 38 H 3.722446 3.351937 3.881049 5.330537 5.097130 39 H 4.422406 4.078362 5.120538 6.673150 6.049324 40 H 4.733529 6.214727 7.114315 6.464584 8.770929 41 H 4.744365 6.196109 7.323178 7.104223 9.034743 42 H 4.747019 6.213868 7.522299 7.198248 9.044961 11 12 13 14 15 11 C 0.000000 12 Si 3.844313 0.000000 13 C 4.026105 1.877880 0.000000 14 C 5.680072 1.884324 3.054121 0.000000 15 C 3.884316 1.881279 3.091431 3.069444 0.000000 16 C 7.482587 6.579686 8.420891 6.538901 6.308549 17 H 5.848962 3.444479 4.977621 2.907487 4.519959 18 H 7.296390 5.336803 7.105177 4.747448 5.725374 19 H 5.365970 5.618548 7.275095 6.318218 5.060403 20 H 2.970075 3.877561 5.222826 5.144110 3.595630 21 H 4.004383 2.409870 3.300447 3.063909 3.971951 22 H 3.320913 5.753474 6.129092 7.142694 6.436132 23 H 3.295328 5.218543 6.107470 6.487337 5.624998 24 H 4.035186 5.173498 5.861656 6.188659 6.130550 25 H 3.300748 5.042027 4.492092 6.470117 6.139743 26 H 4.042602 4.356660 4.023662 5.383470 5.852943 27 H 3.325467 3.772481 2.856240 5.124585 5.060546 28 H 1.088455 4.864544 4.811298 6.699209 4.934925 29 H 1.086948 3.503018 3.365673 5.386901 3.430869 30 H 1.088009 4.106916 4.658928 5.879274 3.725182 31 H 4.874380 2.454457 1.088677 3.213472 3.281565 32 H 3.345348 2.513041 1.085583 4.023764 3.322918 33 H 4.561381 2.501096 1.087024 3.277026 4.046507 34 H 6.287376 2.461081 3.145561 1.088678 3.339146 35 H 6.087055 2.511730 3.354783 1.088323 4.027970 36 H 6.102629 2.516523 4.013176 1.086197 3.216352 37 H 4.407839 2.503658 4.044962 3.271632 1.087525 38 H 3.133538 2.506795 3.343910 4.031651 1.086699 39 H 4.720165 2.471054 3.266686 3.275970 1.088325 40 H 7.699723 7.255295 9.044298 7.361828 7.031185 41 H 7.651619 6.774051 8.625551 6.784090 6.204743 42 H 8.252924 6.934117 8.786520 6.601457 6.814511 16 17 18 19 20 16 C 0.000000 17 H 4.570477 0.000000 18 H 2.618378 2.439331 0.000000 19 H 2.584152 4.854221 4.117807 0.000000 20 H 4.549483 4.276258 4.853164 2.439011 0.000000 21 H 6.200799 2.449486 4.683579 5.437059 3.731300 22 H 7.508698 5.997851 7.269498 5.752742 3.938286 23 H 5.819082 5.036081 5.882467 4.026370 2.509383 24 H 6.458701 4.560756 5.842009 5.223588 3.706772 25 H 9.253595 6.381322 8.369245 7.627786 5.332336 26 H 8.557998 5.098603 7.258808 7.374395 5.270787 27 H 9.073618 5.701072 7.906447 7.630352 5.296568 28 H 8.301907 6.778628 8.217886 6.081265 3.771903 29 H 8.005492 6.098923 7.676141 5.977762 3.618783 30 H 6.834638 5.879644 6.989718 4.552985 2.313424 31 H 8.991306 5.614002 7.649939 7.938096 6.010729 32 H 8.791033 5.665532 7.723407 7.347784 5.117285 33 H 8.837731 4.979962 7.287242 7.838606 5.782314 34 H 7.393155 3.955199 5.646843 7.177745 5.997907 35 H 6.885695 2.695653 4.802468 6.827746 5.630015 36 H 5.700594 2.558916 3.922746 5.778386 5.019769 37 H 5.367577 4.229531 4.996098 4.283299 3.311624 38 H 6.659973 5.211996 6.381083 5.010769 3.302189 39 H 7.085111 5.255022 6.436040 5.984252 4.660281 40 H 1.079343 5.187338 3.336884 2.647403 4.757266 41 H 1.079256 5.211060 3.366243 2.595216 4.728741 42 H 1.077729 4.537773 2.224820 3.622838 5.392012 21 22 23 24 25 21 H 0.000000 22 H 4.292099 0.000000 23 H 3.922686 1.748024 0.000000 24 H 3.215194 1.750444 1.756968 0.000000 25 H 3.990619 2.938050 4.188988 3.536172 0.000000 26 H 2.775905 3.459362 4.290202 3.123146 1.749798 27 H 3.271403 4.178789 4.918925 4.299049 1.748992 28 H 4.817333 3.134001 3.533724 4.279072 3.112131 29 H 4.226955 4.305812 4.319041 4.907243 3.632323 30 H 4.418429 3.675838 3.177316 4.318924 4.297182 31 H 4.243886 7.192337 7.116942 6.931484 5.493073 32 H 3.734210 5.721029 5.863924 5.767748 3.953450 33 H 3.161769 6.137512 6.302978 5.750810 4.222602 34 H 4.028052 8.037143 7.449426 7.183462 7.105951 35 H 2.838988 7.113423 6.597296 6.009169 6.327054 36 H 3.500867 7.458059 6.566298 6.401586 7.176921 37 H 4.230063 6.664694 5.591873 6.219513 6.791863 38 H 4.320417 6.007984 5.279702 5.993813 5.783667 39 H 4.801349 7.439639 6.698869 7.160295 6.883560 40 H 6.631881 7.351687 5.654446 6.359305 9.382971 41 H 6.752299 8.053316 6.333475 7.158513 9.740400 42 H 6.492575 8.198452 6.570690 6.985818 9.812133 26 27 28 29 30 26 H 0.000000 27 H 1.756373 0.000000 28 H 4.275476 3.578468 0.000000 29 H 4.324641 3.195066 1.749211 0.000000 30 H 4.921893 4.347166 1.747641 1.753319 0.000000 31 H 5.057092 3.819427 5.654385 4.076189 5.426002 32 H 3.922501 2.435335 3.998130 2.556395 4.086448 33 H 3.485651 2.505966 5.244911 4.041416 5.314923 34 H 6.093998 5.607564 7.292900 5.826573 6.512534 35 H 5.013973 5.011145 7.042158 5.878024 6.404825 36 H 6.090232 5.973658 7.160912 5.912364 6.122984 37 H 6.417540 5.855046 5.471475 4.166372 4.027756 38 H 5.808416 4.885236 4.122185 2.632671 2.889124 39 H 6.600676 5.641227 5.718085 4.083493 4.611600 40 H 8.769825 9.401266 8.416431 8.341494 7.028071 41 H 9.151726 9.490142 8.489478 8.098412 6.904525 42 H 8.950792 9.544741 9.109461 8.731608 7.683074 31 32 33 34 35 31 H 0.000000 32 H 1.749094 0.000000 33 H 1.750437 1.758016 0.000000 34 H 2.925563 4.162922 3.420841 0.000000 35 H 3.631631 4.362604 3.215634 1.748192 0.000000 36 H 4.171266 4.903750 4.318128 1.746441 1.764103 37 H 4.264408 4.342113 4.912550 3.662772 4.248972 38 H 3.637271 3.213486 4.345945 4.328968 4.907215 39 H 3.085127 3.564813 4.270701 3.181605 4.305896 40 H 9.695691 9.334829 9.427033 8.270076 7.648120 41 H 9.110071 8.964126 9.155909 7.540112 7.277372 42 H 9.314160 9.267199 9.129862 7.428388 6.855395 36 37 38 39 40 36 H 0.000000 37 H 3.047496 0.000000 38 H 4.241023 1.758238 0.000000 39 H 3.468953 1.749979 1.749932 0.000000 40 H 6.593133 6.140025 7.265616 7.879450 0.000000 41 H 5.907739 5.186400 6.523124 6.893226 1.774543 42 H 5.690037 5.876090 7.300090 7.523437 1.762897 41 42 41 H 0.000000 42 H 1.762514 0.000000 Interatomic angles: C1-C2-N3=121.4501 C2-N3-C4=119.4972 N3-C4-C5=121.476 C2-C1-C6=120.8212 C1-C6-C7=121.7206 C6-C7-Si8=116.9013 C7-Si8-C9=108.8097 C7-Si8-C10=107.6904 C9-Si8-C10=107.6202 C7-Si8-C11=112.4047 C9-Si8-C11=109.7301 C10-Si8-C11=110.4436 C6-C7-Si12=108.7014 Si8-C7-Si12=118.5796 C7-Si12-C13=110.0256 C7-Si12-C14=108.8765 C13-Si12-C14=108.5423 C7-Si12-C15=109.5165 C13-Si12-C15=110.6461 C14-Si12-C15=109.1998 C2-N3-C16=121.0572 C4-N3-C16=119.4456 C2-C1-H17=118.7745 C6-C1-H17=120.3947 C1-C2-H18=121.7244 N3-C2-H18=116.8251 N3-C4-H19=116.5908 C5-C4-H19=121.9327 C4-C5-H20=118.6891 C6-C7-H21=106.559 Si8-C7-H21=103.2646 Si12-C7-H21=100.5914 Si8-C9-H22=109.2214 Si8-C9-H23=114.1887 H22-C9-H23=106.9935 Si8-C9-H24=111.2711 H22-C9-H24=107.0479 H23-C9-H24=107.7978 Si8-C10-H25=109.3283 Si8-C10-H26=111.4359 H25-C10-H26=106.9837 Si8-C10-H27=113.7226 H25-C10-H27=107.2002 H26-C10-H27=107.8716 Si8-C11-H28=109.3589 Si8-C11-H29=112.3476 H28-C11-H29=107.0441 Si8-C11-H30=113.481 H28-C11-H30=106.8298 H29-C11-H30=107.4409 Si12-C13-H31=108.7263 Si12-C13-H32=113.2653 H31-C13-H32=107.1151 Si12-C13-H33=112.2735 H31-C13-H33=107.1315 H32-C13-H33=108.0305 Si12-C14-H34=108.7826 Si12-C14-H35=112.5618 H34-C14-H35=106.8403 Si12-C14-H36=113.0446 H34-C14-H36=106.8364 H35-C14-H36=108.4385 Si12-C15-H37=112.2046 Si12-C15-H38=112.4877 H37-C15-H38=107.9331 Si12-C15-H39=109.7309 H37-C15-H39=107.0803 H38-C15-H39=107.1351 N3-C16-H40=109.0875 N3-C16-H41=109.0866 H40-C16-H41=110.5873 N3-C16-H42=108.8309 H40-C16-H42=109.6237 H41-C16-H42=109.5949 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.739217 0.535287 -1.223043 2 6 0 3.081773 0.457237 -1.000293 3 7 0 3.582244 -0.248018 0.029258 4 6 0 2.741929 -0.888733 0.865288 5 6 0 1.393437 -0.847596 0.686658 6 6 0 0.831446 -0.140271 -0.391453 7 6 0 -0.647822 0.009172 -0.556647 8 14 0 -1.735865 -1.532209 -0.131857 9 6 0 -0.804722 -3.093055 -0.640203 10 6 0 -3.296205 -1.435115 -1.175602 11 6 0 -2.173183 -1.620167 1.699327 12 14 0 -1.183435 1.753055 0.143526 13 6 0 -3.048913 1.942131 0.040215 14 6 0 -0.385582 3.101499 -0.903281 15 6 0 -0.597025 1.922941 1.922985 16 6 0 5.056210 -0.331390 0.262649 17 1 0 1.388410 1.106277 -2.054594 18 1 0 3.785977 0.955253 -1.631278 19 1 0 3.189194 -1.425319 1.675240 20 1 0 0.768548 -1.359304 1.383875 21 1 0 -0.829188 0.157660 -1.627547 22 1 0 -1.471344 -3.949879 -0.560834 23 1 0 0.066190 -3.310732 -0.028790 24 1 0 -0.478009 -3.037917 -1.676927 25 1 0 -3.883764 -2.339916 -1.030290 26 1 0 -3.061828 -1.375244 -2.236782 27 1 0 -3.935098 -0.594674 -0.927982 28 1 0 -2.793559 -2.495987 1.880458 29 1 0 -2.740104 -0.754077 2.030907 30 1 0 -1.304740 -1.709545 2.348621 31 1 0 -3.319869 2.934658 0.396152 32 1 0 -3.587128 1.225211 0.652459 33 1 0 -3.415892 1.856376 -0.979390 34 1 0 -0.823171 4.060768 -0.632098 35 1 0 -0.563374 2.963587 -1.968090 36 1 0 0.685148 3.187302 -0.742037 37 1 0 0.486659 1.881440 2.004334 38 1 0 -1.010909 1.155902 2.572036 39 1 0 -0.910994 2.885144 2.323035 40 1 0 5.369741 -1.360493 0.175322 41 1 0 5.279911 0.051293 1.246675 42 1 0 5.560313 0.264848 -0.480238 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5596025 0.3082878 0.2414224 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1427.4411669899 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.67653399 A.U. after 11 cycles Convg = 0.4495D-08 -V/T = 2.0050 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000453667 0.008146491 -0.000654158 2 6 -0.000007788 0.000156646 0.000056395 3 7 0.000032011 -0.000086771 -0.000011915 4 6 -0.000018714 0.000036662 -0.000016513 5 6 -0.000007621 -0.000237226 0.000146214 6 6 0.003963704 -0.012634953 0.001006228 7 6 -0.008544509 0.005769707 -0.000637844 8 14 -0.000058597 -0.000097803 -0.000010988 9 6 0.000042470 -0.000014325 0.000019741 10 6 -0.000018856 -0.000005350 0.000015651 11 6 0.000015244 0.000029851 -0.000000671 12 14 0.005605700 -0.000671810 0.000297809 13 6 0.000025411 -0.000148586 0.000045119 14 6 -0.000001254 -0.000069176 -0.000043203 15 6 -0.000045739 -0.000097369 -0.000180593 16 6 -0.000096500 0.000068901 -0.000004754 17 1 -0.000132187 -0.000066638 -0.000164737 18 1 -0.000004799 -0.000045199 0.000010341 19 1 -0.000003527 0.000029164 -0.000004464 20 1 -0.000175555 0.000009063 0.000179370 21 1 -0.000061631 0.000003207 -0.000079873 22 1 -0.000008166 0.000019049 -0.000000523 23 1 -0.000075523 -0.000022518 0.000019209 24 1 0.000003774 -0.000019332 -0.000004207 25 1 -0.000004297 0.000022181 0.000016716 26 1 -0.000014826 -0.000032039 -0.000000012 27 1 0.000039570 0.000017142 -0.000020200 28 1 0.000001909 -0.000008692 -0.000027083 29 1 -0.000021101 -0.000027426 -0.000002776 30 1 0.000057202 -0.000059755 -0.000088589 31 1 -0.000017402 0.000007527 -0.000055409 32 1 0.000038071 -0.000015409 0.000010914 33 1 0.000007088 0.000033585 0.000039975 34 1 -0.000059103 -0.000007684 0.000022880 35 1 0.000018033 -0.000038589 -0.000018726 36 1 0.000009159 0.000106193 0.000071731 37 1 -0.000068953 -0.000022441 0.000012118 38 1 -0.000016594 0.000105868 -0.000046983 39 1 0.000007715 -0.000089827 0.000105917 40 1 0.000011265 -0.000012215 0.000001002 41 1 0.000027704 -0.000009090 0.000027873 42 1 0.000010878 -0.000021014 -0.000030982 ------------------------------------------------------------------- Cartesian Forces: Max 0.012634953 RMS 0.001742291 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000353( 1) 3 N 2 -0.000039( 2) 1 0.001251( 42) 4 C 3 -0.000327( 3) 2 0.000154( 43) 1 -0.000871( 82) 0 5 C 4 -0.000334( 4) 3 -0.000264( 44) 2 -0.000504( 83) 0 6 C 1 0.000341( 5) 2 0.001994( 45) 3 -0.000645( 84) 0 7 C 6 0.000175( 6) 1 -0.002268( 46) 2 0.000037( 85) 0 8 Si 7 -0.000089( 7) 6 0.000392( 47) 1 0.000306( 86) 0 9 C 8 -0.000022( 8) 7 -0.000331( 48) 6 -0.000006( 87) 0 10 C 8 -0.000011( 9) 7 0.000039( 49) 6 -0.000026( 88) 0 11 C 8 0.000088( 10) 7 0.000173( 50) 6 0.000581( 89) 0 12 Si 7 -0.000233( 11) 6 -0.000484( 51) 1 -0.019045( 90) 0 13 C 12 -0.000025( 12) 7 0.000220( 52) 6 0.000291( 91) 0 14 C 12 0.000042( 13) 7 -0.000242( 53) 6 -0.000034( 92) 0 15 C 12 -0.000067( 14) 7 0.000330( 54) 6 -0.000024( 93) 0 16 C 3 -0.000006( 15) 2 -0.000187( 55) 1 -0.000052( 94) 0 17 H 1 0.000195( 16) 2 0.000163( 56) 3 -0.000118( 95) 0 18 H 2 0.000010( 17) 1 0.000012( 57) 6 0.000078( 96) 0 19 H 4 -0.000006( 18) 3 0.000003( 58) 2 -0.000053( 97) 0 20 H 5 -0.000237( 19) 4 -0.000167( 59) 3 -0.000010( 98) 0 21 H 7 0.000079( 20) 6 0.000121( 60) 1 -0.000047( 99) 0 22 H 9 0.000006( 21) 8 0.000027( 61) 7 0.000029( 100) 0 23 H 9 -0.000013( 22) 8 -0.000041( 62) 7 -0.000145( 101) 0 24 H 9 -0.000014( 23) 8 -0.000028( 63) 7 0.000009( 102) 0 25 H 10 0.000002( 24) 8 -0.000020( 64) 7 -0.000051( 103) 0 26 H 10 -0.000005( 25) 8 -0.000002( 65) 7 -0.000067( 104) 0 27 H 10 -0.000008( 26) 8 0.000028( 66) 7 -0.000084( 105) 0 28 H 11 0.000010( 27) 8 0.000010( 67) 7 -0.000051( 106) 0 29 H 11 0.000028( 28) 8 -0.000029( 68) 7 -0.000030( 107) 0 30 H 11 -0.000042( 29) 8 0.000231( 69) 7 0.000035( 108) 0 31 H 13 0.000010( 30) 12 0.000108( 70) 7 0.000046( 109) 0 32 H 13 0.000028( 31) 12 -0.000040( 71) 7 0.000047( 110) 0 33 H 13 -0.000004( 32) 12 -0.000091( 72) 7 0.000053( 111) 0 34 H 14 0.000012( 33) 12 0.000129( 73) 7 0.000000( 112) 0 35 H 14 -0.000032( 34) 12 -0.000001( 74) 7 0.000064( 113) 0 36 H 14 0.000059( 35) 12 -0.000082( 75) 7 0.000202( 114) 0 37 H 15 0.000017( 36) 12 -0.000071( 76) 7 0.000119( 115) 0 38 H 15 0.000017( 37) 12 -0.000229( 77) 7 0.000057( 116) 0 39 H 15 0.000055( 38) 12 0.000196( 78) 7 -0.000166( 117) 0 40 H 16 -0.000005( 39) 3 0.000005( 79) 2 -0.000030( 118) 0 41 H 16 0.000030( 40) 3 0.000038( 80) 2 0.000037( 119) 0 42 H 16 -0.000020( 41) 3 -0.000053( 81) 2 0.000041( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.019044659 RMS 0.001773257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 5 out of a maximum of 130 on scan point 15 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 3 4 5 Trust test= 3.66D-01 RLast= 1.15D-01 DXMaxT set to 2.00D-01 Eigenvalues --- 0.00124 0.00337 0.00410 0.00662 0.00739 Eigenvalues --- 0.00971 0.01622 0.02273 0.03595 0.04131 Eigenvalues --- 0.04954 0.06914 0.07670 0.07752 0.07843 Eigenvalues --- 0.08008 0.08171 0.08221 0.08294 0.08508 Eigenvalues --- 0.09028 0.09127 0.09193 0.09355 0.09934 Eigenvalues --- 0.10436 0.10798 0.13001 0.13138 0.15986 Eigenvalues --- 0.17078 0.17770 0.17856 0.18325 0.18719 Eigenvalues --- 0.18844 0.19444 0.19647 0.19929 0.20146 Eigenvalues --- 0.20575 0.21132 0.21698 0.21819 0.22424 Eigenvalues --- 0.23090 0.24340 0.26366 0.28137 0.28608 Eigenvalues --- 0.29919 0.30141 0.30254 0.30678 0.31206 Eigenvalues --- 0.31468 0.31714 0.31983 0.32339 0.32572 Eigenvalues --- 0.33033 0.33130 0.33312 0.33686 0.33850 Eigenvalues --- 0.34020 0.34062 0.34220 0.34838 0.35097 Eigenvalues --- 0.35138 0.35998 0.36225 0.36408 0.37617 Eigenvalues --- 0.38099 0.38340 0.38370 0.38406 0.38421 Eigenvalues --- 0.38457 0.38504 0.38527 0.38584 0.38616 Eigenvalues --- 0.38676 0.38767 0.38995 0.39205 0.39289 Eigenvalues --- 0.39472 0.39577 0.39905 0.40313 0.40637 Eigenvalues --- 0.40815 0.41167 0.41247 0.41312 0.41611 Eigenvalues --- 0.42642 0.43815 0.44970 0.46901 0.47275 Eigenvalues --- 0.49218 0.50070 0.51845 0.54479 0.56266 Eigenvalues --- 0.59061 0.61769 0.67867 0.76339 0.83705 Eigenvalues --- 0.98462 2.14177 3.47411 24.156231000.00000 RFO step: Lambda=-1.11887497D-05. Quartic linear search produced a step of -0.38585. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57597 0.00035 -0.00003 -0.00013 -0.00017 2.57580 r2 2.54084 -0.00004 -0.00011 0.00021 0.00010 2.54094 r3 2.54629 -0.00033 0.00016 -0.00033 -0.00016 2.54613 r4 2.57172 -0.00033 -0.00022 0.00041 0.00018 2.57190 r5 2.65368 0.00034 0.00014 0.00020 0.00034 2.65402 r6 2.82693 0.00018 -0.00101 0.00101 0.00000 2.82693 r7 3.65462 -0.00009 -0.00054 0.00026 -0.00028 3.65435 r8 3.56637 -0.00002 -0.00018 0.00010 -0.00008 3.56629 r9 3.55223 -0.00001 0.00003 0.00006 0.00009 3.55232 r10 3.56163 0.00009 0.00027 -0.00003 0.00024 3.56187 r11 3.69259 -0.00023 0.00060 -0.00121 -0.00061 3.69197 r12 3.54868 -0.00002 -0.00024 0.00025 0.00001 3.54869 r13 3.56086 0.00004 -0.00043 0.00065 0.00022 3.56108 r14 3.55510 -0.00007 -0.00013 -0.00003 -0.00016 3.55494 r15 2.82449 -0.00001 -0.00008 0.00007 -0.00001 2.82448 r16 2.01818 0.00020 0.00009 0.00023 0.00032 2.01850 r17 2.01950 0.00001 -0.00001 0.00002 0.00001 2.01951 r18 2.02121 -0.00001 0.00001 -0.00002 -0.00001 2.02120 r19 2.01630 -0.00024 -0.00008 -0.00018 -0.00026 2.01604 r20 2.07162 0.00008 0.00037 -0.00040 -0.00003 2.07159 r21 2.05697 0.00001 -0.00004 0.00002 -0.00002 2.05695 r22 2.05250 -0.00001 -0.00008 -0.00001 -0.00009 2.05242 r23 2.05675 -0.00001 0.00008 -0.00004 0.00004 2.05678 r24 2.05712 0.00000 0.00000 0.00002 0.00002 2.05713 r25 2.05678 0.00000 -0.00005 0.00000 -0.00005 2.05673 r26 2.04915 -0.00001 0.00010 0.00005 0.00015 2.04930 r27 2.05688 0.00001 0.00006 0.00000 0.00006 2.05694 r28 2.05403 0.00003 0.00008 -0.00008 0.00000 2.05404 r29 2.05604 -0.00004 -0.00001 -0.00009 -0.00010 2.05594 r30 2.05730 0.00001 -0.00003 0.00000 -0.00003 2.05727 r31 2.05146 0.00003 0.00006 0.00001 0.00007 2.05153 r32 2.05418 0.00000 -0.00005 0.00005 0.00001 2.05419 r33 2.05730 0.00001 0.00004 -0.00006 -0.00002 2.05728 r34 2.05663 -0.00003 -0.00004 0.00000 -0.00004 2.05660 r35 2.05262 0.00006 -0.00009 0.00022 0.00013 2.05275 r36 2.05513 0.00002 -0.00013 0.00020 0.00007 2.05519 r37 2.05356 0.00002 0.00031 -0.00031 0.00000 2.05356 r38 2.05664 0.00005 -0.00006 0.00011 0.00005 2.05668 r39 2.03966 0.00000 0.00007 -0.00005 0.00002 2.03968 r40 2.03950 0.00003 -0.00004 0.00007 0.00003 2.03953 r41 2.03661 -0.00002 -0.00002 -0.00003 -0.00004 2.03657 a1 2.11970 0.00125 -0.00002 -0.00023 -0.00026 2.11945 a2 2.08562 0.00015 -0.00006 0.00003 -0.00003 2.08559 a3 2.12016 -0.00026 0.00014 0.00008 0.00022 2.12038 a4 2.10873 0.00199 0.00019 0.00014 0.00033 2.10905 a5 2.12443 -0.00227 -0.00119 -0.00201 -0.00320 2.12123 a6 2.04031 0.00039 0.00234 -0.00078 0.00155 2.04187 a7 1.89909 -0.00033 -0.00144 0.00074 -0.00070 1.89838 a8 1.87955 0.00004 -0.00025 -0.00084 -0.00109 1.87846 a9 1.96183 0.00017 0.00154 -0.00004 0.00150 1.96333 a10 1.89720 -0.00048 -0.00123 -0.00024 -0.00147 1.89572 a11 1.92031 0.00022 0.00042 0.00019 0.00060 1.92091 a12 1.90025 -0.00024 0.00005 -0.00119 -0.00114 1.89911 a13 1.91142 0.00033 -0.00061 0.00191 0.00130 1.91273 a14 2.11285 -0.00019 0.00024 -0.00057 -0.00033 2.11252 a15 2.07301 0.00016 0.00014 0.00014 0.00028 2.07329 a16 2.12449 0.00001 -0.00004 0.00023 0.00019 2.12468 a17 2.03489 0.00000 -0.00010 0.00011 0.00001 2.03491 a18 2.07152 -0.00017 -0.00004 -0.00029 -0.00033 2.07119 a19 1.85980 0.00012 0.00096 0.00036 0.00132 1.86112 a20 1.90627 0.00003 0.00087 -0.00034 0.00053 1.90680 a21 1.99297 -0.00004 0.00011 0.00032 0.00043 1.99340 a22 1.94205 -0.00003 -0.00090 -0.00009 -0.00099 1.94106 a23 1.90814 -0.00002 -0.00014 -0.00005 -0.00019 1.90795 a24 1.94492 0.00000 0.00075 0.00019 0.00094 1.94586 a25 1.98483 0.00003 -0.00059 -0.00015 -0.00075 1.98408 a26 1.90867 0.00001 -0.00059 -0.00014 -0.00073 1.90795 a27 1.96083 -0.00003 -0.00040 -0.00008 -0.00047 1.96036 a28 1.98062 0.00023 0.00162 0.00007 0.00169 1.98230 a29 1.89763 0.00011 0.00025 0.00054 0.00079 1.89842 a30 1.97685 -0.00004 -0.00015 0.00011 -0.00003 1.97682 a31 1.95954 -0.00009 -0.00020 -0.00052 -0.00071 1.95883 a32 1.89861 0.00013 -0.00014 0.00132 0.00119 1.89980 a33 1.96457 0.00000 0.00038 -0.00104 -0.00065 1.96392 a34 1.97300 -0.00008 -0.00042 -0.00010 -0.00052 1.97248 a35 1.95834 -0.00007 -0.00108 -0.00004 -0.00112 1.95722 a36 1.96328 -0.00023 -0.00062 -0.00025 -0.00088 1.96240 a37 1.91517 0.00020 0.00127 0.00057 0.00184 1.91700 a38 1.90394 0.00001 0.00022 -0.00013 0.00009 1.90402 a39 1.90392 0.00004 -0.00014 0.00015 0.00001 1.90393 a40 1.89946 -0.00005 0.00000 -0.00013 -0.00013 1.89933 d1 -0.00503 -0.00087 -0.00016 -0.00043 -0.00058 -0.00562 d2 0.00869 -0.00050 0.00016 0.00017 0.00033 0.00902 d3 -0.01798 -0.00065 -0.00034 -0.00092 -0.00125 -0.01923 d4 3.06401 0.00004 -0.00069 0.00213 0.00144 3.06545 d6 5.66237 -0.00001 -0.00005 0.00249 0.00244 5.66482 d7 3.63119 -0.00003 0.00040 0.00201 0.00241 3.63360 d8 1.50409 0.00058 0.00218 0.00235 0.00453 1.50861 d10 3.19521 0.00029 0.00413 -0.00272 0.00140 3.19661 d11 1.12110 -0.00003 0.00289 -0.00171 0.00118 1.12228 d12 5.32148 -0.00002 0.00382 -0.00148 0.00234 5.32382 d13 3.13800 -0.00005 -0.00261 0.00037 -0.00224 3.13576 d14 3.14321 -0.00012 -0.00003 -0.00046 -0.00049 3.14272 d15 3.12785 0.00008 -0.00021 -0.00006 -0.00027 3.12758 d16 3.15463 -0.00005 0.00025 -0.00018 0.00007 3.15471 d17 3.15719 -0.00001 0.00013 -0.00015 -0.00002 3.15717 d18 6.85292 -0.00005 0.00124 0.00007 0.00132 6.85424 d19 3.30584 0.00003 0.00720 -0.00627 0.00094 3.30678 d20 1.21615 -0.00015 0.00629 -0.00645 -0.00016 1.21599 d21 5.36469 0.00001 0.00727 -0.00658 0.00069 5.36538 d22 3.04549 -0.00005 -0.00935 -0.00618 -0.01553 3.02997 d23 0.98511 -0.00007 -0.00975 -0.00628 -0.01603 0.96908 d24 5.13577 -0.00008 -0.01003 -0.00634 -0.01637 5.11940 d25 3.12980 -0.00005 -0.00734 0.00181 -0.00553 3.12427 d26 1.05796 -0.00003 -0.00642 0.00199 -0.00443 1.05353 d27 5.20950 0.00004 -0.00713 0.00215 -0.00498 5.20451 d28 3.18233 0.00005 -0.00074 0.00847 0.00773 3.19006 d29 1.10631 0.00005 -0.00093 0.00798 0.00704 1.11336 d30 5.24804 0.00005 -0.00068 0.00841 0.00773 5.25577 d31 2.96331 0.00000 0.00762 0.00701 0.01462 2.97793 d32 0.90020 0.00006 0.00713 0.00714 0.01427 0.91447 d33 5.03149 0.00020 0.00704 0.00862 0.01567 5.04716 d34 1.08604 0.00012 -0.00500 -0.00337 -0.00837 1.07767 d35 -1.04207 0.00006 -0.00365 -0.00345 -0.00710 -1.04917 d36 3.16140 -0.00017 -0.00454 -0.00417 -0.00872 3.15268 d37 -2.05602 -0.00003 0.01895 -0.00537 0.01357 -2.04245 d38 2.11714 0.00004 0.01885 -0.00517 0.01367 2.13082 d39 0.03087 0.00004 0.01950 -0.00535 0.01415 0.04502 d5 8.85637 0.00031 0.00166 0.00202 0.00369 8.86006 d9 4.97419 -0.01904 0.00000 0.00000 0.00000 4.97419 Item Value Threshold Converged? Maximum Force 0.002268 0.002500 YES RMS Force 0.000351 0.001667 YES Maximum Displacement 0.016375 0.010000 NO RMS Displacement 0.004609 0.006667 YES Predicted change in Energy=-1.465060D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.363056( 1) 3 3 N 2 1.344609( 2) 1 121.435( 42) 4 4 C 3 1.347353( 3) 2 119.495( 43) 1 -0.322( 82) 0 5 5 C 4 1.360991( 4) 3 121.489( 44) 2 0.517( 83) 0 6 6 C 1 1.404448( 5) 2 120.840( 45) 3 -1.102( 84) 0 7 7 C 6 1.495945( 6) 1 121.537( 46) 2 175.637( 85) 0 8 8 Si 7 1.933797( 7) 6 116.990( 47) 1 507.644( 86) 0 9 9 C 8 1.887198( 8) 7 108.769( 48) 6 324.570( 87) 0 10 10 C 8 1.879805( 9) 7 107.628( 49) 6 208.190( 88) 0 11 11 C 8 1.884860( 10) 7 112.491( 50) 6 86.437( 89) 0 12 12 Si 7 1.953709( 11) 6 108.617( 51) 1 285.000( 90) 0 13 13 C 12 1.877884( 12) 7 110.060( 52) 6 183.152( 91) 0 14 14 C 12 1.884440( 13) 7 108.811( 53) 6 64.302( 92) 0 15 15 C 12 1.881195( 14) 7 109.591( 54) 6 305.032( 93) 0 16 16 C 3 1.494651( 15) 2 121.038( 55) 1 179.666( 94) 0 17 17 H 1 1.068145( 16) 2 118.791( 56) 3 180.064( 95) 0 18 18 H 2 1.068680( 17) 1 121.735( 57) 6 179.197( 96) 0 19 19 H 4 1.069572( 18) 3 116.592( 58) 2 180.751( 97) 0 20 20 H 5 1.066840( 19) 4 118.670( 59) 3 180.893( 98) 0 21 21 H 7 1.096236( 20) 6 106.635( 60) 1 392.719( 99) 0 22 22 H 9 1.088489( 21) 8 109.252( 61) 7 189.464(100) 0 23 23 H 9 1.086091( 22) 8 114.213( 62) 7 69.671(101) 0 24 24 H 9 1.088402( 23) 8 111.215( 63) 7 307.414(102) 0 25 25 H 10 1.088588( 24) 8 109.317( 64) 7 173.604(103) 0 26 26 H 10 1.088374( 25) 8 111.490( 65) 7 55.524(104) 0 27 27 H 10 1.084442( 26) 8 113.680( 66) 7 293.320(105) 0 28 28 H 11 1.088487( 27) 8 109.317( 67) 7 179.008(106) 0 29 29 H 11 1.086949( 28) 8 112.320( 68) 7 60.363(107) 0 30 30 H 11 1.087957( 29) 8 113.578( 69) 7 298.197(108) 0 31 31 H 13 1.088661( 30) 12 108.772( 70) 7 182.777(109) 0 32 32 H 13 1.085621( 31) 12 113.263( 71) 7 63.791(110) 0 33 33 H 13 1.087028( 32) 12 112.233( 72) 7 301.133(111) 0 34 34 H 14 1.088666( 33) 12 108.851( 73) 7 170.623(112) 0 35 35 H 14 1.088305( 34) 12 112.524( 74) 7 52.395(113) 0 36 36 H 14 1.086266( 35) 12 113.015( 75) 7 289.181(114) 0 37 37 H 15 1.087561( 36) 12 112.140( 76) 7 61.746(115) 0 38 38 H 15 1.086700( 37) 12 112.437( 77) 7 -60.113(116) 0 39 39 H 15 1.088350( 38) 12 109.836( 78) 7 180.636(117) 0 40 40 H 16 1.079354( 39) 3 109.092( 79) 2 -117.023(118) 0 41 41 H 16 1.079274( 40) 3 109.087( 80) 2 122.087(119) 0 42 42 H 16 1.077706( 41) 3 108.823( 81) 2 2.580(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.363056 3 7 0 1.147260 0.000000 2.064317 4 6 0 2.324880 -0.006585 1.409695 5 6 0 2.382375 -0.002796 0.049925 6 6 0 1.205641 0.023191 -0.719975 7 6 0 1.227608 -0.073391 -2.212638 8 14 0 2.639865 0.874499 -3.132749 9 6 0 2.996620 2.480068 -2.207336 10 6 0 2.000603 1.330372 -4.840727 11 6 0 4.218841 -0.144982 -3.274846 12 14 0 0.862452 -1.923468 -2.723378 13 6 0 0.975239 -2.111056 -4.588462 14 6 0 -0.885793 -2.370092 -2.179981 15 6 0 2.085812 -3.067477 -1.866915 16 6 0 1.136919 0.007464 3.558914 17 1 0 -0.936106 0.001052 -0.514431 18 1 0 -0.908886 -0.004740 1.925177 19 1 0 3.207964 -0.018822 2.013017 20 1 0 3.338956 -0.022912 -0.421982 21 1 0 0.317088 0.419780 -2.572453 22 1 0 3.666043 3.097069 -2.803985 23 1 0 3.470422 2.340822 -1.240011 24 1 0 2.086046 3.055603 -2.051659 25 1 0 2.731143 1.963209 -5.341580 26 1 0 1.074742 1.899396 -4.781137 27 1 0 1.824517 0.474270 -5.482675 28 1 0 4.970397 0.428515 -3.814352 29 1 0 4.065704 -1.068352 -3.827472 30 1 0 4.654326 -0.409064 -2.313459 31 1 0 0.720236 -3.135693 -4.853557 32 1 0 1.969351 -1.917685 -4.979514 33 1 0 0.276455 -1.462050 -5.110115 34 1 0 -1.151004 -3.335728 -2.607069 35 1 0 -1.627178 -1.655352 -2.531978 36 1 0 -0.984533 -2.464355 -1.102326 37 1 0 2.001532 -3.020604 -0.783637 38 1 0 3.116146 -2.846471 -2.132403 39 1 0 1.893056 -4.098449 -2.157514 40 1 0 1.600659 0.916439 3.910646 41 1 0 1.673628 -0.856524 3.919885 42 1 0 0.115368 -0.033648 3.899788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363056 0.000000 3 N 2.361696 1.344609 0.000000 4 C 2.718888 2.325357 1.347353 0.000000 5 C 2.382900 2.720300 2.362899 1.360991 0.000000 6 C 1.404448 2.406892 2.785000 2.406050 1.406458 7 C 2.531437 3.781269 4.278339 3.785468 2.541193 8 Si 4.189004 5.286388 5.477418 4.637815 3.311399 9 C 4.472449 5.279978 5.274266 4.440450 3.411325 10 C 5.404160 6.652761 7.083623 6.400031 5.083460 11 C 5.342682 6.271345 6.161354 5.054816 3.800911 12 Si 3.443884 4.598097 5.167482 4.784917 3.700048 13 C 5.144087 6.389696 6.981806 6.498324 5.285776 14 C 3.339802 4.353742 5.269222 5.364733 4.610585 15 C 4.152758 4.918611 5.073941 4.490255 3.626912 16 C 3.736108 2.472737 1.494651 2.455726 3.723475 17 H 1.068145 2.097916 3.315170 3.786337 3.366130 18 H 2.128944 1.068680 2.060854 3.274594 3.788004 19 H 3.787298 3.273200 2.061428 1.069572 2.129691 20 H 3.365594 3.786227 3.314474 2.093719 1.066840 21 H 2.625696 3.970516 4.729169 4.480014 3.364647 22 H 5.558241 6.355780 6.295750 5.402453 4.404744 23 H 4.365879 4.929425 4.668523 3.720690 2.887962 24 H 4.230556 5.034737 5.211457 4.627636 3.722670 25 H 6.312354 7.501032 7.823694 7.044491 5.749360 26 H 5.255668 6.520267 7.104450 6.597122 5.354195 27 H 5.797717 7.100551 7.592147 6.927219 5.581081 28 H 6.279949 7.189856 7.025578 5.871861 4.670816 29 H 5.685144 6.679289 6.661221 5.620119 4.359268 30 H 5.213653 5.945322 5.624213 4.410237 3.303392 31 H 5.823085 6.999827 7.607358 7.182933 6.051602 32 H 5.687831 6.912601 7.346353 6.678376 5.397467 33 H 5.322339 6.641985 7.373491 6.987299 5.761105 34 H 4.387333 5.311664 6.183117 6.268919 5.536498 35 H 3.434940 4.534224 5.618152 5.820137 5.047146 36 H 2.873582 3.622217 4.543700 4.827328 4.327011 37 H 3.707326 4.211706 4.238475 3.741600 3.153891 38 H 4.728626 5.480054 5.439794 4.608418 3.658888 39 H 5.003580 5.724977 5.931050 5.445623 4.678311 40 H 4.323785 3.145184 2.110535 2.762467 4.044903 41 H 4.347432 3.173648 2.110410 2.729025 4.025887 42 H 3.901639 2.539577 2.105918 3.329150 4.467854 6 7 8 9 10 6 C 0.000000 7 C 1.495945 0.000000 8 Si 2.933122 1.933797 0.000000 9 C 3.384685 3.106378 1.887198 0.000000 10 C 4.395598 3.078137 1.879805 3.041151 0.000000 11 C 3.954114 3.175041 1.884860 3.086145 3.090183 12 Si 2.814406 1.953709 3.339970 4.920579 4.045495 13 C 4.424170 3.140113 3.715322 5.552852 3.599783 14 C 3.497644 3.121276 4.885223 6.212723 5.394839 15 C 3.412096 3.133782 4.177139 5.632115 5.309604 16 C 4.279469 5.772830 6.912955 6.543844 8.546929 17 H 2.151702 2.751564 4.517308 4.947502 5.395201 18 H 3.386567 4.657342 6.240938 6.205232 7.484992 19 H 3.388260 4.667006 5.253538 4.909226 7.088854 20 H 2.154520 2.768896 2.939784 3.093475 4.811223 21 H 2.092483 1.096236 2.432282 3.399704 2.967906 22 H 4.454818 4.043201 2.470009 1.088489 3.169105 23 H 3.281933 3.435788 2.534242 1.086091 4.018275 24 H 3.426955 3.248605 2.496535 1.088402 3.280644 25 H 5.239280 4.024753 2.464255 3.187649 1.088588 26 H 4.475524 3.242290 2.493433 3.264238 1.088374 27 H 4.823877 3.368884 2.519351 4.015582 1.084442 28 H 4.890076 4.101935 2.468778 3.269124 3.269017 29 H 4.362105 3.413565 2.508052 4.044635 3.323432 30 H 3.823541 3.444595 2.525237 3.332618 4.056472 31 H 5.225003 4.075484 4.767368 6.612200 4.645992 32 H 4.742776 3.406935 3.414150 5.299103 3.251171 33 H 4.726802 3.350886 3.867188 5.600510 3.292852 34 H 4.516329 4.056625 5.689731 7.154442 6.057585 35 H 3.758421 3.279388 4.996872 6.211812 5.235042 36 H 3.336306 3.441376 5.329805 6.443442 6.106278 37 H 3.146773 3.365570 4.593215 5.768406 5.949031 38 H 3.725579 3.356037 3.882416 5.328407 5.101517 39 H 4.418933 4.080067 5.122404 6.670624 6.056674 40 H 4.732502 6.213978 7.119770 6.467097 8.770281 41 H 4.745652 6.198392 7.325961 7.101126 9.035361 42 H 4.747014 6.212923 7.526912 7.205369 9.044958 11 12 13 14 15 11 C 0.000000 12 Si 3.838290 0.000000 13 C 4.013974 1.877884 0.000000 14 C 5.675132 1.884440 3.054721 0.000000 15 C 3.882404 1.881195 3.091105 3.068353 0.000000 16 C 7.498116 6.578071 8.419857 6.532920 6.308349 17 H 5.849332 3.437737 4.971113 2.898087 4.514097 18 H 7.304347 5.331812 7.100280 4.737904 5.720885 19 H 5.385098 5.618055 7.276127 6.314154 5.060375 20 H 2.987964 3.878351 5.225616 5.142793 3.595494 21 H 4.004496 2.410604 3.301906 3.063388 3.973303 22 H 3.322378 5.750862 6.127753 7.141319 6.432485 23 H 3.298470 5.214024 6.103874 6.484817 5.617815 24 H 4.035932 5.171028 5.862050 6.187605 6.125866 25 H 3.305920 5.045121 4.500003 6.469577 6.147972 26 H 4.041504 4.346692 4.016311 5.370125 5.846776 27 H 3.315233 3.780004 2.864402 5.132637 5.068133 28 H 1.088487 4.857701 4.796870 6.693156 4.933083 29 H 1.086949 3.494434 3.349225 5.378297 3.429324 30 H 1.087957 4.103627 4.648451 5.878466 3.723416 31 H 4.865893 2.455072 1.088661 3.211461 3.284735 32 H 3.332952 2.513047 1.085621 4.024165 3.320220 33 H 4.543708 2.500563 1.087028 3.280404 4.045926 34 H 6.281879 2.462115 3.153830 1.088666 3.331180 35 H 6.083503 2.511330 3.348039 1.088305 4.027742 36 H 6.097083 2.516291 4.014806 1.086266 3.221081 37 H 4.403609 2.502760 4.044409 3.272551 1.087561 38 H 3.133553 2.506057 3.340141 4.030474 1.086700 39 H 4.720975 2.472426 3.271334 3.272572 1.088350 40 H 7.720931 7.253984 9.043876 7.353873 7.034711 41 H 7.664760 6.777117 8.628648 6.786007 6.208483 42 H 8.265970 6.927906 8.780967 6.589756 6.807468 16 17 18 19 20 16 C 0.000000 17 H 4.570515 0.000000 18 H 2.618122 2.439766 0.000000 19 H 2.584515 4.854040 4.117811 0.000000 20 H 4.549442 4.276128 4.853210 2.438523 0.000000 21 H 6.199660 2.445667 4.681016 5.438389 3.735263 22 H 7.511898 6.000596 7.274350 5.755182 3.938935 23 H 5.824043 5.041674 5.890536 4.027281 2.504734 24 H 6.455270 4.563634 5.843846 5.218465 3.701740 25 H 9.251231 6.371824 8.362320 7.631900 5.340089 26 H 8.552176 5.084486 7.248114 7.375007 5.274861 27 H 9.079704 5.703369 7.910576 7.638224 5.305782 28 H 8.320931 6.779306 8.227751 6.104467 3.791248 29 H 8.018345 6.094093 7.679244 5.995710 3.635721 30 H 6.857872 5.887073 7.005629 4.578498 2.336022 31 H 8.990145 5.604521 7.642521 7.940624 6.015476 32 H 8.792263 5.662172 7.721293 7.350873 5.122214 33 H 8.834700 4.973056 7.281766 7.836814 5.781749 34 H 7.377727 3.944542 5.629862 7.165727 5.992419 35 H 6.892326 2.700325 4.806942 6.834750 5.637325 36 H 5.686616 2.534995 3.901436 5.767410 5.011593 37 H 5.364186 4.222866 4.990355 4.276382 3.302371 38 H 6.667336 5.210275 6.382810 5.018818 3.308726 39 H 7.078687 5.244978 6.424772 5.980440 4.659689 40 H 1.079354 5.182124 3.329936 2.656904 4.761903 41 H 1.079274 5.216254 3.372503 2.586905 4.724409 42 H 1.077706 4.537855 2.224640 3.622744 5.391598 21 22 23 24 25 21 H 0.000000 22 H 4.293831 0.000000 23 H 3.925470 1.748197 0.000000 24 H 3.216831 1.750458 1.756752 0.000000 25 H 3.984708 2.932416 4.184733 3.526054 0.000000 26 H 2.764342 3.472519 4.298105 3.132028 1.749809 27 H 3.277911 4.176802 4.918660 4.301575 1.748948 28 H 4.816189 3.137414 3.540350 4.281140 3.114799 29 H 4.223947 4.307899 4.321086 4.907093 3.641969 30 H 4.423313 3.675635 3.180534 4.320708 4.300678 31 H 4.243507 7.192068 7.114313 6.931682 5.502791 32 H 3.740008 5.723587 5.862762 5.772309 3.971493 33 H 3.159535 6.131322 6.296106 5.747866 4.220363 34 H 4.032410 8.038880 7.446451 7.185825 7.115289 35 H 2.843938 7.118826 6.604855 6.017627 6.323196 36 H 3.489087 7.446673 6.554029 6.387458 7.168043 37 H 4.227701 6.654196 5.577706 6.207681 6.793053 38 H 4.323976 6.006587 5.275403 5.991836 5.794831 39 H 4.803150 7.438877 6.692840 7.157437 6.898142 40 H 6.627578 7.355762 5.661638 6.353007 9.379627 41 H 6.754229 8.050531 6.330562 7.150816 9.738787 42 H 6.491240 8.206659 6.581187 6.989046 9.809822 26 27 28 29 30 26 H 0.000000 27 H 1.756503 0.000000 28 H 4.274844 3.561174 0.000000 29 H 4.320053 3.184697 1.749072 0.000000 30 H 4.922585 4.339588 1.747604 1.753103 0.000000 31 H 5.048073 3.827147 5.643349 4.064345 5.418825 32 H 3.925530 2.448591 3.983533 2.538358 4.073435 33 H 3.470563 2.506916 5.223632 4.019773 5.300548 34 H 6.089913 5.624848 7.286879 5.817595 6.507950 35 H 4.999532 5.015586 7.036689 5.867860 6.407674 36 H 6.067667 5.976097 7.154367 5.905940 6.122727 37 H 6.406664 5.858876 5.467706 4.163775 4.024650 38 H 5.805719 4.890803 4.122225 2.633748 2.887859 39 H 6.597513 5.654304 5.719138 4.085419 4.610910 40 H 8.762984 9.406386 8.442085 8.360282 7.058422 41 H 9.146669 9.497469 8.505201 8.111007 6.923826 42 H 8.945140 9.550381 9.126493 8.739927 7.703734 31 32 33 34 35 31 H 0.000000 32 H 1.749199 0.000000 33 H 1.750385 1.757998 0.000000 34 H 2.930573 4.168447 3.437084 0.000000 35 H 3.618216 4.358242 3.210604 1.748154 0.000000 36 H 4.174765 4.904779 4.319384 1.746784 1.763912 37 H 4.268397 4.338530 4.911557 3.655501 4.253016 38 H 3.637130 3.206840 4.341340 4.321255 4.906888 39 H 3.093712 3.567245 4.275728 3.170196 4.301278 40 H 9.695677 9.338261 9.422571 8.254281 7.651173 41 H 9.114650 8.967319 9.157492 7.531674 7.291090 42 H 9.306428 9.264386 9.123850 7.405850 6.858135 36 37 38 39 40 36 H 0.000000 37 H 3.054105 0.000000 38 H 4.245307 1.758367 0.000000 39 H 3.473356 1.749587 1.750437 0.000000 40 H 6.575931 6.139812 7.278367 7.877636 0.000000 41 H 5.905383 5.187859 6.532299 6.891517 1.774488 42 H 5.669150 5.866344 7.300957 7.508242 1.763199 41 42 41 H 0.000000 42 H 1.762301 0.000000 Interatomic angles: C1-C2-N3=121.4353 C2-N3-C4=119.4953 N3-C4-C5=121.4888 C2-C1-C6=120.8398 C1-C6-C7=121.5373 C6-C7-Si8=116.9903 C7-Si8-C9=108.7694 C7-Si8-C10=107.6278 C9-Si8-C10=107.6684 C7-Si8-C11=112.4906 C9-Si8-C11=109.8019 C10-Si8-C11=110.3377 C6-C7-Si12=108.617 Si8-C7-Si12=118.4428 C7-Si12-C13=110.0603 C7-Si12-C14=108.811 C13-Si12-C14=108.5685 C7-Si12-C15=109.5912 C13-Si12-C15=110.6322 C14-Si12-C15=109.1411 C2-N3-C16=121.0384 C4-N3-C16=119.4663 C2-C1-H17=118.7907 C6-C1-H17=120.3592 C1-C2-H18=121.7353 N3-C2-H18=116.8288 N3-C4-H19=116.5915 C5-C4-H19=121.9193 C4-C5-H20=118.6705 C6-C7-H21=106.6346 Si8-C7-H21=103.2907 Si12-C7-H21=100.6593 Si8-C9-H22=109.2518 Si8-C9-H23=114.2132 H22-C9-H23=107.0128 Si8-C9-H24=111.2146 H22-C9-H24=107.0486 H23-C9-H24=107.7806 Si8-C10-H25=109.3175 Si8-C10-H26=111.4896 H25-C10-H26=106.9861 Si8-C10-H27=113.6797 H25-C10-H27=107.19 H26-C10-H27=107.8795 Si8-C11-H28=109.3173 Si8-C11-H29=112.3204 H28-C11-H29=107.0295 Si8-C11-H30=113.5775 H28-C11-H30=106.828 H29-C11-H30=107.4254 Si12-C13-H31=108.7716 Si12-C13-H32=113.2635 H31-C13-H32=107.1229 Si12-C13-H33=112.2326 H31-C13-H33=107.1278 H32-C13-H33=108.0258 Si12-C14-H34=108.8506 Si12-C14-H35=112.5243 H34-C14-H35=106.8392 Si12-C14-H36=113.0148 H34-C14-H36=106.8627 H35-C14-H36=108.4176 Si12-C15-H37=112.1404 Si12-C15-H38=112.4374 H37-C15-H38=107.942 Si12-C15-H39=109.8361 H37-C15-H39=107.0412 H38-C15-H39=107.178 N3-C16-H40=109.0924 N3-C16-H41=109.0872 H40-C16-H41=110.5799 N3-C16-H42=108.8234 H40-C16-H42=109.6523 H41-C16-H42=109.5756 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.739197 0.533399 -1.220353 2 6 0 3.081898 0.455004 -0.999152 3 7 0 3.583100 -0.251196 0.029464 4 6 0 2.743332 -0.891685 0.866080 5 6 0 1.394550 -0.849927 0.689056 6 6 0 0.831860 -0.143782 -0.389306 7 6 0 -0.646810 0.007771 -0.557886 8 14 0 -1.740750 -1.528951 -0.132033 9 6 0 -0.810517 -3.093438 -0.630594 10 6 0 -3.295552 -1.429997 -1.183919 11 6 0 -2.190922 -1.609088 1.696524 12 14 0 -1.178990 1.751898 0.143386 13 6 0 -3.043926 1.946083 0.039683 14 6 0 -0.376392 3.098115 -0.902869 15 6 0 -0.592766 1.921882 1.922808 16 6 0 5.057447 -0.337217 0.259428 17 1 0 1.387192 1.105445 -2.050889 18 1 0 3.785590 0.954040 -1.629910 19 1 0 3.191122 -1.428985 1.675263 20 1 0 0.770641 -1.361643 1.386933 21 1 0 -0.826954 0.156326 -1.628966 22 1 0 -1.479061 -3.948844 -0.552252 23 1 0 0.057336 -3.310957 -0.014875 24 1 0 -0.478877 -3.041404 -1.665933 25 1 0 -3.879065 -2.339248 -1.050501 26 1 0 -3.056352 -1.358275 -2.243257 27 1 0 -3.940188 -0.595465 -0.930909 28 1 0 -2.818852 -2.480113 1.874918 29 1 0 -2.754614 -0.738372 2.021427 30 1 0 -1.328619 -1.702623 2.353286 31 1 0 -3.312441 2.941645 0.388881 32 1 0 -3.584072 1.234519 0.656522 33 1 0 -3.410949 1.854470 -0.979401 34 1 0 -0.799942 4.060992 -0.622393 35 1 0 -0.566076 2.968075 -1.966596 36 1 0 0.696931 3.170013 -0.751928 37 1 0 0.490527 1.870419 2.004158 38 1 0 -1.013873 1.159624 2.572845 39 1 0 -0.896997 2.887929 2.321184 40 1 0 5.371221 -1.364960 0.157961 41 1 0 5.282581 0.032334 1.248154 42 1 0 5.560057 0.269478 -0.475933 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5603880 0.3080869 0.2414116 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1427.5531406523 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -1133.67654600 A.U. after 9 cycles Convg = 0.8112D-08 -V/T = 2.0050 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000531765 0.008438110 -0.000558865 2 6 -0.000020068 -0.000002248 0.000005384 3 7 0.000038737 -0.000016879 -0.000005436 4 6 -0.000029974 -0.000007187 0.000009997 5 6 -0.000015624 0.000025258 -0.000039462 6 6 0.003283281 -0.012810827 0.000992880 7 6 -0.007840649 0.005483903 -0.000596376 8 14 0.000004014 -0.000051532 0.000009933 9 6 -0.000004137 0.000038630 -0.000052501 10 6 0.000002599 0.000038178 0.000006475 11 6 -0.000010250 0.000011256 0.000029105 12 14 0.005260080 -0.001093538 0.000114176 13 6 -0.000044692 0.000001383 0.000005031 14 6 -0.000011622 -0.000025867 -0.000016005 15 6 0.000008896 0.000069258 0.000036299 16 6 -0.000025499 -0.000003701 0.000001238 17 1 -0.000008572 0.000004317 -0.000027337 18 1 0.000001292 0.000004857 0.000007473 19 1 -0.000001207 -0.000001802 -0.000004580 20 1 -0.000018812 -0.000003526 0.000013698 21 1 -0.000004780 -0.000044271 0.000077574 22 1 0.000005420 0.000009543 0.000026087 23 1 -0.000026108 -0.000039737 0.000012070 24 1 0.000011190 0.000015025 -0.000010067 25 1 -0.000011585 0.000006157 0.000001379 26 1 -0.000012429 -0.000013045 -0.000009372 27 1 0.000013136 -0.000005173 0.000001861 28 1 0.000003459 -0.000004606 -0.000008512 29 1 -0.000009438 0.000002338 -0.000004032 30 1 -0.000022742 0.000002469 0.000043912 31 1 0.000003370 0.000003300 -0.000003022 32 1 0.000001130 -0.000003180 0.000013717 33 1 0.000004898 0.000008184 -0.000011115 34 1 0.000002924 -0.000002187 0.000017733 35 1 -0.000002520 0.000007358 -0.000012598 36 1 -0.000014234 -0.000049459 -0.000050061 37 1 0.000010587 -0.000042558 0.000024340 38 1 0.000016521 0.000017123 -0.000000199 39 1 -0.000020174 0.000029660 -0.000042543 40 1 -0.000006490 -0.000001283 0.000003785 41 1 0.000018765 0.000006860 0.000009906 42 1 0.000003070 -0.000000558 -0.000011970 ------------------------------------------------------------------- Cartesian Forces: Max 0.012810827 RMS 0.001710186 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000010( 1) 3 N 2 -0.000044( 2) 1 -0.000162( 42) 4 C 3 -0.000048( 3) 2 -0.000216( 43) 1 0.000070( 82) 0 5 C 4 0.000024( 4) 3 -0.000084( 44) 2 0.000047( 83) 0 6 C 1 0.000067( 5) 2 0.000009( 45) 3 0.000055( 84) 0 7 C 6 0.000074( 6) 1 -0.000251( 46) 2 -0.000025( 85) 0 8 Si 7 -0.000059( 7) 6 -0.000311( 47) 1 -0.000065( 86) 0 9 C 8 0.000005( 8) 7 -0.000033( 48) 6 -0.000064( 87) 0 10 C 8 0.000009( 9) 7 0.000002( 49) 6 0.000029( 88) 0 11 C 8 -0.000043( 10) 7 -0.000199( 50) 6 -0.000181( 89) 0 12 Si 7 0.000029( 11) 6 0.000549( 51) 1 -0.018991( 90) 0 13 C 12 -0.000008( 12) 7 -0.000018( 52) 6 -0.000070( 91) 0 14 C 12 0.000023( 13) 7 0.000343( 53) 6 0.000169( 92) 0 15 C 12 -0.000026( 14) 7 -0.000120( 54) 6 -0.000054( 93) 0 16 C 3 0.000003( 15) 2 -0.000055( 55) 1 0.000012( 94) 0 17 H 1 0.000021( 16) 2 0.000040( 56) 3 0.000008( 95) 0 18 H 2 0.000003( 17) 1 0.000014( 57) 6 -0.000008( 96) 0 19 H 4 -0.000004( 18) 3 0.000006( 58) 2 0.000003( 97) 0 20 H 5 -0.000023( 19) 4 -0.000008( 59) 3 0.000007( 98) 0 21 H 7 -0.000041( 20) 6 -0.000136( 60) 1 -0.000089( 99) 0 22 H 9 -0.000006( 21) 8 0.000052( 61) 7 -0.000023( 100) 0 23 H 9 0.000004( 22) 8 -0.000078( 62) 7 -0.000057( 101) 0 24 H 9 -0.000003( 23) 8 0.000024( 63) 7 -0.000033( 102) 0 25 H 10 -0.000005( 24) 8 0.000013( 64) 7 -0.000021( 103) 0 26 H 10 0.000003( 25) 8 0.000019( 65) 7 -0.000034( 104) 0 27 H 10 0.000001( 26) 8 -0.000017( 66) 7 -0.000021( 105) 0 28 H 11 0.000004( 27) 8 0.000010( 67) 7 -0.000016( 106) 0 29 H 11 0.000001( 28) 8 -0.000021( 68) 7 0.000005( 107) 0 30 H 11 0.000029( 29) 8 -0.000079( 69) 7 0.000020( 108) 0 31 H 13 -0.000003( 30) 12 0.000008( 70) 7 -0.000004( 109) 0 32 H 13 -0.000004( 31) 12 -0.000026( 71) 7 0.000009( 110) 0 33 H 13 0.000007( 32) 12 0.000017( 72) 7 0.000018( 111) 0 34 H 14 -0.000006( 33) 12 0.000010( 73) 7 0.000032( 112) 0 35 H 14 0.000011( 34) 12 -0.000016( 74) 7 0.000013( 113) 0 36 H 14 -0.000044( 35) 12 0.000062( 75) 7 -0.000091( 114) 0 37 H 15 0.000022( 36) 12 0.000079( 76) 7 0.000045( 115) 0 38 H 15 0.000019( 37) 12 -0.000016( 77) 7 0.000022( 116) 0 39 H 15 -0.000013( 38) 12 -0.000101( 78) 7 0.000044( 117) 0 40 H 16 -0.000003( 39) 3 0.000010( 79) 2 0.000010( 118) 0 41 H 16 0.000007( 40) 3 0.000016( 80) 2 0.000038( 119) 0 42 H 16 -0.000007( 41) 3 -0.000021( 81) 2 0.000001( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.018990745 RMS 0.001735838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 6 out of a maximum of 130 on scan point 15 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 3 4 5 6 Trust test= 8.20D-01 RLast= 5.05D-02 DXMaxT set to 2.00D-01 Eigenvalues --- 0.00000 0.00315 0.00434 0.00676 0.00739 Eigenvalues --- 0.00969 0.01602 0.02264 0.03595 0.04134 Eigenvalues --- 0.04988 0.07059 0.07674 0.07753 0.07849 Eigenvalues --- 0.08014 0.08177 0.08223 0.08294 0.08510 Eigenvalues --- 0.09027 0.09184 0.09219 0.09359 0.09967 Eigenvalues --- 0.10446 0.10800 0.13019 0.13142 0.15987 Eigenvalues --- 0.17078 0.17770 0.17856 0.18325 0.18720 Eigenvalues --- 0.18841 0.19450 0.19648 0.19928 0.20146 Eigenvalues --- 0.20576 0.21134 0.21685 0.21817 0.22434 Eigenvalues --- 0.23089 0.24343 0.26389 0.28152 0.28617 Eigenvalues --- 0.29922 0.30142 0.30254 0.30678 0.31205 Eigenvalues --- 0.31472 0.31714 0.31982 0.32344 0.32572 Eigenvalues --- 0.33034 0.33130 0.33313 0.33686 0.33848 Eigenvalues --- 0.34029 0.34069 0.34218 0.34851 0.35097 Eigenvalues --- 0.35138 0.36000 0.36225 0.36408 0.37616 Eigenvalues --- 0.38100 0.38340 0.38370 0.38406 0.38422 Eigenvalues --- 0.38457 0.38504 0.38527 0.38584 0.38616 Eigenvalues --- 0.38676 0.38769 0.38995 0.39210 0.39289 Eigenvalues --- 0.39471 0.39588 0.39907 0.40315 0.40637 Eigenvalues --- 0.40815 0.41167 0.41247 0.41312 0.41611 Eigenvalues --- 0.42649 0.43828 0.44980 0.46923 0.47276 Eigenvalues --- 0.49221 0.50076 0.51845 0.54477 0.56267 Eigenvalues --- 0.59082 0.61771 0.67870 0.76332 0.83666 Eigenvalues --- 0.98461 2.14195 3.47420 24.156251000.00000 RFO step: Lambda=-4.19435422D-05. Quartic linear search produced a step of -0.09865. Maximum step size ( 0.200) exceeded in Quadratic search. -- Step size scaled by 0.211 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57580 -0.00001 0.00002 -0.00003 -0.00001 2.57579 r2 2.54094 -0.00004 -0.00001 0.00022 0.00021 2.54115 r3 2.54613 -0.00005 0.00002 -0.00009 -0.00008 2.54605 r4 2.57190 0.00002 -0.00002 0.00001 -0.00001 2.57189 r5 2.65402 0.00007 -0.00003 -0.00001 -0.00004 2.65398 r6 2.82693 0.00007 0.00000 -0.00012 -0.00011 2.82681 r7 3.65435 -0.00006 0.00003 -0.00025 -0.00022 3.65412 r8 3.56629 0.00001 0.00001 0.00027 0.00028 3.56657 r9 3.55232 0.00001 -0.00001 0.00016 0.00016 3.55247 r10 3.56187 -0.00004 -0.00002 -0.00025 -0.00027 3.56160 r11 3.69197 0.00003 0.00006 0.00044 0.00050 3.69247 r12 3.54869 -0.00001 0.00000 -0.00013 -0.00013 3.54855 r13 3.56108 0.00002 -0.00002 -0.00049 -0.00051 3.56056 r14 3.55494 -0.00003 0.00002 0.00025 0.00027 3.55521 r15 2.82448 0.00000 0.00000 0.00002 0.00002 2.82450 r16 2.01850 0.00002 -0.00003 -0.00025 -0.00028 2.01822 r17 2.01951 0.00000 0.00000 0.00009 0.00009 2.01960 r18 2.02120 0.00000 0.00000 -0.00010 -0.00010 2.02110 r19 2.01604 -0.00002 0.00003 0.00036 0.00039 2.01643 r20 2.07159 -0.00004 0.00000 -0.00041 -0.00041 2.07118 r21 2.05695 -0.00001 0.00000 -0.00009 -0.00009 2.05686 r22 2.05242 0.00000 0.00001 0.00028 0.00029 2.05271 r23 2.05678 0.00000 0.00000 0.00001 0.00000 2.05679 r24 2.05713 0.00000 0.00000 -0.00003 -0.00003 2.05710 r25 2.05673 0.00000 0.00001 -0.00002 -0.00001 2.05672 r26 2.04930 0.00000 -0.00001 0.00000 -0.00002 2.04928 r27 2.05694 0.00000 -0.00001 0.00000 -0.00001 2.05693 r28 2.05404 0.00000 0.00000 0.00000 0.00000 2.05403 r29 2.05594 0.00003 0.00001 0.00002 0.00003 2.05597 r30 2.05727 0.00000 0.00000 0.00005 0.00005 2.05732 r31 2.05153 0.00000 -0.00001 0.00000 -0.00001 2.05152 r32 2.05419 0.00001 0.00000 -0.00013 -0.00013 2.05406 r33 2.05728 -0.00001 0.00000 0.00006 0.00006 2.05734 r34 2.05660 0.00001 0.00000 0.00005 0.00005 2.05665 r35 2.05275 -0.00004 -0.00001 -0.00009 -0.00011 2.05264 r36 2.05519 0.00002 -0.00001 -0.00025 -0.00026 2.05494 r37 2.05356 0.00002 0.00000 0.00038 0.00038 2.05394 r38 2.05668 -0.00001 0.00000 -0.00016 -0.00017 2.05652 r39 2.03968 0.00000 0.00000 0.00023 0.00022 2.03991 r40 2.03953 0.00001 0.00000 -0.00040 -0.00040 2.03913 r41 2.03657 -0.00001 0.00000 0.00017 0.00017 2.03674 a1 2.11945 -0.00016 0.00003 0.00026 0.00029 2.11973 a2 2.08559 -0.00022 0.00000 0.00005 0.00005 2.08564 a3 2.12038 -0.00008 -0.00002 -0.00026 -0.00028 2.12010 a4 2.10905 0.00001 -0.00003 -0.00041 -0.00044 2.10861 a5 2.12123 -0.00025 0.00032 0.00345 0.00377 2.12500 a6 2.04187 -0.00031 -0.00015 -0.00462 -0.00477 2.03710 a7 1.89838 -0.00003 0.00007 -0.00259 -0.00252 1.89586 a8 1.87846 0.00000 0.00011 0.00177 0.00188 1.88034 a9 1.96333 -0.00020 -0.00015 -0.00020 -0.00035 1.96298 a10 1.89572 0.00055 0.00015 0.00232 0.00246 1.89819 a11 1.92091 -0.00002 -0.00006 0.00126 0.00120 1.92212 a12 1.89911 0.00034 0.00011 -0.00039 -0.00028 1.89883 a13 1.91273 -0.00012 -0.00013 -0.00237 -0.00250 1.91023 a14 2.11252 -0.00005 0.00003 -0.00135 -0.00132 2.11120 a15 2.07329 0.00004 -0.00003 -0.00014 -0.00017 2.07312 a16 2.12468 0.00001 -0.00002 0.00004 0.00003 2.12471 a17 2.03491 0.00001 0.00000 0.00024 0.00024 2.03515 a18 2.07119 -0.00001 0.00003 0.00034 0.00037 2.07156 a19 1.86112 -0.00014 -0.00013 -0.00086 -0.00099 1.86014 a20 1.90680 0.00005 -0.00005 0.00043 0.00038 1.90718 a21 1.99340 -0.00008 -0.00004 -0.00247 -0.00251 1.99089 a22 1.94106 0.00002 0.00010 0.00189 0.00198 1.94304 a23 1.90795 0.00001 0.00002 -0.00065 -0.00063 1.90732 a24 1.94586 0.00002 -0.00009 0.00175 0.00166 1.94752 a25 1.98408 -0.00002 0.00007 -0.00107 -0.00099 1.98309 a26 1.90795 0.00001 0.00007 0.00036 0.00043 1.90838 a27 1.96036 -0.00002 0.00005 0.00079 0.00083 1.96119 a28 1.98230 -0.00008 -0.00017 -0.00152 -0.00168 1.98062 a29 1.89842 0.00001 -0.00008 -0.00078 -0.00086 1.89756 a30 1.97682 -0.00003 0.00000 -0.00048 -0.00048 1.97634 a31 1.95883 0.00002 0.00007 0.00113 0.00120 1.96003 a32 1.89980 0.00001 -0.00012 -0.00084 -0.00096 1.89884 a33 1.96392 -0.00002 0.00006 -0.00028 -0.00021 1.96371 a34 1.97248 0.00006 0.00005 0.00120 0.00125 1.97374 a35 1.95722 0.00008 0.00011 0.00253 0.00264 1.95986 a36 1.96240 -0.00002 0.00009 -0.00201 -0.00192 1.96048 a37 1.91700 -0.00010 -0.00018 -0.00035 -0.00053 1.91647 a38 1.90402 0.00001 -0.00001 0.00048 0.00047 1.90449 a39 1.90393 0.00002 0.00000 -0.00069 -0.00070 1.90324 a40 1.89933 -0.00002 0.00001 0.00023 0.00024 1.89957 d1 -0.00562 0.00007 0.00006 0.00068 0.00074 -0.00487 d2 0.00902 0.00005 -0.00003 -0.00078 -0.00081 0.00821 d3 -0.01923 0.00006 0.00012 0.00138 0.00150 -0.01773 d4 3.06545 -0.00003 -0.00014 -0.00179 -0.00194 3.06351 d6 5.66482 -0.00006 -0.00024 -0.01374 -0.01398 5.65084 d7 3.63360 0.00003 -0.00024 -0.01437 -0.01461 3.61899 d8 1.50861 -0.00018 -0.00045 -0.01683 -0.01727 1.49134 d10 3.19661 -0.00007 -0.00014 0.01900 0.01886 3.21547 d11 1.12228 0.00017 -0.00012 0.01856 0.01844 1.14073 d12 5.32382 -0.00005 -0.00023 0.01906 0.01883 5.34265 d13 3.13576 0.00001 0.00022 -0.00770 -0.00748 3.12829 d14 3.14272 0.00001 0.00005 0.00003 0.00008 3.14279 d15 3.12758 -0.00001 0.00003 0.00063 0.00066 3.12823 d16 3.15471 0.00000 -0.00001 -0.00022 -0.00023 3.15448 d17 3.15717 0.00001 0.00000 0.00127 0.00127 3.15844 d18 6.85424 -0.00009 -0.00013 0.00010 -0.00003 6.85421 d19 3.30678 -0.00002 -0.00009 0.03432 0.03422 3.34100 d20 1.21599 -0.00006 0.00002 0.03610 0.03611 1.25211 d21 5.36538 -0.00003 -0.00007 0.03595 0.03588 5.40127 d22 3.02997 -0.00002 0.00153 -0.03749 -0.03596 2.99401 d23 0.96908 -0.00003 0.00158 -0.03798 -0.03640 0.93269 d24 5.11940 -0.00002 0.00162 -0.03855 -0.03694 5.08246 d25 3.12427 -0.00002 0.00055 -0.01439 -0.01384 3.11043 d26 1.05353 0.00000 0.00044 -0.01533 -0.01489 1.03864 d27 5.20451 0.00002 0.00049 -0.01582 -0.01533 5.18918 d28 3.19006 0.00000 -0.00076 -0.00297 -0.00373 3.18632 d29 1.11336 0.00001 -0.00069 -0.00204 -0.00273 1.11063 d30 5.25577 0.00002 -0.00076 -0.00264 -0.00340 5.25237 d31 2.97793 0.00003 -0.00144 0.00109 -0.00035 2.97758 d32 0.91447 0.00001 -0.00141 0.00155 0.00014 0.91462 d33 5.04716 -0.00009 -0.00155 0.00043 -0.00112 5.04605 d34 1.07767 0.00005 0.00083 -0.00274 -0.00192 1.07575 d35 -1.04917 0.00002 0.00070 -0.00296 -0.00226 -1.05142 d36 3.15268 0.00004 0.00086 -0.00009 0.00077 3.15346 d37 -2.04245 0.00001 -0.00134 0.09813 0.09680 -1.94565 d38 2.13082 0.00004 -0.00135 0.09874 0.09739 2.22821 d39 0.04502 0.00000 -0.00140 0.10100 0.09961 0.14463 d5 8.86006 -0.00006 -0.00036 -0.00238 -0.00275 8.85731 d9 4.97419 -0.01899 0.00000 0.00000 0.00000 4.97419 Item Value Threshold Converged? Maximum Force 0.000549 0.002500 YES RMS Force 0.000088 0.001667 YES Maximum Displacement 0.099606 0.010000 NO RMS Displacement 0.018061 0.006667 NO Predicted change in Energy=-1.084166D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.363049( 1) 3 3 N 2 1.344720( 2) 1 121.452( 42) 4 4 C 3 1.347313( 3) 2 119.498( 43) 1 -0.279( 82) 0 5 5 C 4 1.360984( 4) 3 121.473( 44) 2 0.471( 83) 0 6 6 C 1 1.404424( 5) 2 120.815( 45) 3 -1.016( 84) 0 7 7 C 6 1.495884( 6) 1 121.753( 46) 2 175.526( 85) 0 8 8 Si 7 1.933678( 7) 6 116.717( 47) 1 507.486( 86) 0 9 9 C 8 1.887346( 8) 7 108.625( 48) 6 323.769( 87) 0 10 10 C 8 1.879887( 9) 7 107.735( 49) 6 207.353( 88) 0 11 11 C 8 1.884716( 10) 7 112.471( 50) 6 85.447( 89) 0 12 12 Si 7 1.953972( 11) 6 108.758( 51) 1 285.000( 90) 0 13 13 C 12 1.877814( 12) 7 110.129( 52) 6 184.233( 91) 0 14 14 C 12 1.884170( 13) 7 108.795( 53) 6 65.359( 92) 0 15 15 C 12 1.881338( 14) 7 109.448( 54) 6 306.111( 93) 0 16 16 C 3 1.494661( 15) 2 120.963( 55) 1 179.238( 94) 0 17 17 H 1 1.067997( 16) 2 118.781( 56) 3 180.069( 95) 0 18 18 H 2 1.068725( 17) 1 121.737( 57) 6 179.235( 96) 0 19 19 H 4 1.069518( 18) 3 116.605( 58) 2 180.738( 97) 0 20 20 H 5 1.067046( 19) 4 118.692( 59) 3 180.966( 98) 0 21 21 H 7 1.096019( 20) 6 106.578( 60) 1 392.717( 99) 0 22 22 H 9 1.088443( 21) 8 109.274( 61) 7 191.425(100) 0 23 23 H 9 1.086245( 22) 8 114.069( 62) 7 71.741(101) 0 24 24 H 9 1.088404( 23) 8 111.328( 63) 7 309.470(102) 0 25 25 H 10 1.088571( 24) 8 109.282( 64) 7 171.544(103) 0 26 26 H 10 1.088368( 25) 8 111.585( 65) 7 53.439(104) 0 27 27 H 10 1.084433( 26) 8 113.623( 66) 7 291.203(105) 0 28 28 H 11 1.088483( 27) 8 109.342( 67) 7 178.214(106) 0 29 29 H 11 1.086946( 28) 8 112.368( 68) 7 59.510(107) 0 30 30 H 11 1.087971( 29) 8 113.481( 69) 7 297.318(108) 0 31 31 H 13 1.088687( 30) 12 108.722( 70) 7 182.563(109) 0 32 32 H 13 1.085615( 31) 12 113.236( 71) 7 63.634(110) 0 33 33 H 13 1.086960( 32) 12 112.302( 72) 7 300.938(111) 0 34 34 H 14 1.088697( 33) 12 108.795( 73) 7 170.603(112) 0 35 35 H 14 1.088333( 34) 12 112.512( 74) 7 52.404(113) 0 36 36 H 14 1.086210( 35) 12 113.087( 75) 7 289.117(114) 0 37 37 H 15 1.087426( 36) 12 112.292( 76) 7 61.636(115) 0 38 38 H 15 1.086899( 37) 12 112.328( 77) 7 -60.242(116) 0 39 39 H 15 1.088262( 38) 12 109.806( 78) 7 180.680(117) 0 40 40 H 16 1.079472( 39) 3 109.119( 79) 2 -111.478(118) 0 41 41 H 16 1.079063( 40) 3 109.047( 80) 2 127.667(119) 0 42 42 H 16 1.077796( 41) 3 108.837( 81) 2 8.287(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.363049 3 7 0 1.147155 0.000000 2.064696 4 6 0 2.324964 -0.005716 1.410490 5 6 0 2.382534 -0.001984 0.050730 6 6 0 1.205970 0.021386 -0.719435 7 6 0 1.234213 -0.077343 -2.211791 8 14 0 2.650963 0.875613 -3.119428 9 6 0 2.975615 2.491641 -2.200120 10 6 0 2.036312 1.310898 -4.841840 11 6 0 4.242616 -0.128336 -3.223740 12 14 0 0.871080 -1.927102 -2.726118 13 6 0 1.024435 -2.122297 -4.587452 14 6 0 -0.890829 -2.363063 -2.220440 15 6 0 2.070993 -3.071483 -1.837279 16 6 0 1.134458 0.017054 3.559206 17 1 0 -0.936063 0.001123 -0.514201 18 1 0 -0.908914 -0.003974 1.925216 19 1 0 3.207950 -0.017773 2.013863 20 1 0 3.339139 -0.022578 -0.421573 21 1 0 0.325223 0.415638 -2.575062 22 1 0 3.619793 3.126377 -2.805806 23 1 0 3.467621 2.364086 -1.240127 24 1 0 2.052583 3.042846 -2.030390 25 1 0 2.752471 1.975569 -5.321753 26 1 0 1.086018 1.840235 -4.805945 27 1 0 1.913663 0.450092 -5.489889 28 1 0 4.992816 0.440943 -3.769558 29 1 0 4.105785 -1.066583 -3.755173 30 1 0 4.671626 -0.362977 -2.251847 31 1 0 0.773526 -3.147822 -4.853124 32 1 0 2.027569 -1.932846 -4.956762 33 1 0 0.339014 -1.474601 -5.127980 34 1 0 -1.150842 -3.328333 -2.651610 35 1 0 -1.620325 -1.645308 -2.590753 36 1 0 -1.014903 -2.455360 -1.145294 37 1 0 1.965649 -3.020362 -0.756175 38 1 0 3.107283 -2.854714 -2.083175 39 1 0 1.881651 -4.102709 -2.128889 40 1 0 1.511454 0.967553 3.905163 41 1 0 1.749106 -0.790517 3.925832 42 1 0 0.121123 -0.119069 3.900189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363049 0.000000 3 N 2.361977 1.344720 0.000000 4 C 2.719370 2.325455 1.347313 0.000000 5 C 2.383075 2.720047 2.362674 1.360984 0.000000 6 C 1.404424 2.406566 2.784835 2.406131 1.406415 7 C 2.534025 3.782690 4.278072 3.783621 2.538370 8 Si 4.186303 5.280805 5.468389 4.626357 3.300323 9 C 4.461288 5.268656 5.266897 4.438091 3.411193 10 C 5.413727 6.660756 7.085852 6.395970 5.077477 11 C 5.329987 6.249391 6.129103 5.016823 3.768026 12 Si 3.450249 4.603671 5.171251 4.787173 3.701547 13 C 5.157356 6.400162 6.983572 6.492041 5.277584 14 C 3.362737 4.383952 5.300928 5.392779 4.631178 15 C 4.135047 4.895418 5.051029 4.473413 3.617106 16 C 3.735671 2.471921 1.494661 2.456584 3.723905 17 H 1.067997 2.097685 3.315194 3.786659 3.366339 18 H 2.128990 1.068725 2.060798 3.274586 3.787788 19 H 3.787731 3.273350 2.061499 1.069518 2.129661 20 H 3.365722 3.786190 3.314640 2.094109 1.067046 21 H 2.628587 3.973317 4.730294 4.478965 3.361803 22 H 5.545239 6.344799 6.293644 5.409597 4.413303 23 H 4.376210 4.938605 4.679244 3.734622 2.905514 24 H 4.194578 4.998743 5.181548 4.605169 3.702825 25 H 6.308726 7.494367 7.812781 7.030743 5.736823 26 H 5.259563 6.528582 7.113080 6.602014 5.353691 27 H 5.831258 7.129337 7.606699 6.927637 5.578769 28 H 6.271539 7.174001 7.001575 5.843786 4.648048 29 H 5.665368 6.647651 6.615283 5.566043 4.311364 30 H 5.198717 5.918050 5.584460 4.364307 3.266821 31 H 5.836089 7.010559 7.609508 7.177232 6.044252 32 H 5.693542 6.912810 7.335660 6.659143 5.378588 33 H 5.346546 6.665046 7.386618 6.989507 5.758785 34 H 4.408319 5.340386 6.213061 6.294574 5.554456 35 H 3.470517 4.578760 5.660317 5.853504 5.069598 36 H 2.893184 3.653848 4.583374 4.866980 4.357992 37 H 3.682141 4.180607 4.213055 3.729830 3.152062 38 H 4.705764 5.448032 5.403362 4.575424 3.635502 39 H 4.990491 5.706703 5.912517 5.432226 4.670928 40 H 4.297785 3.111751 2.110970 2.798651 4.068838 41 H 4.369948 3.201897 2.109760 2.697122 4.004926 42 H 3.903886 2.542819 2.106170 3.326915 4.466097 6 7 8 9 10 6 C 0.000000 7 C 1.495884 0.000000 8 Si 2.928767 1.933678 0.000000 9 C 3.380272 3.103595 1.887346 0.000000 10 C 4.398469 3.080217 1.879887 3.042225 0.000000 11 C 3.938931 3.174450 1.884716 3.085023 3.091508 12 Si 2.817007 1.953972 3.343334 4.922503 4.039640 13 C 4.426046 3.141593 3.713240 5.549314 3.588235 14 C 3.512147 3.120960 4.882775 6.206284 5.379394 15 C 3.400540 3.131347 4.190445 5.647862 5.313554 16 C 4.279242 5.772631 6.902251 6.533245 8.547804 17 H 2.151938 2.756459 4.518705 4.934190 5.411006 18 H 3.386379 4.659743 6.236572 6.191613 7.496419 19 H 3.388271 4.664262 5.240139 4.910071 7.080874 20 H 2.154313 2.763801 2.925535 3.101077 4.797320 21 H 2.091531 1.096019 2.432483 3.387469 2.977851 22 H 4.452017 4.038275 2.470411 1.088443 3.154174 23 H 3.297640 3.448597 2.532638 1.086245 4.016241 24 H 3.400673 3.230822 2.498191 1.088404 3.302145 25 H 5.233720 4.023856 2.463827 3.171863 1.088571 26 H 4.474613 3.229350 2.494772 3.284087 1.088368 27 H 4.841678 3.389065 2.518683 4.014753 1.084433 28 H 4.880520 4.101506 2.468984 3.276827 3.263055 29 H 4.336854 3.406839 2.508546 4.044309 3.334064 30 H 3.808779 3.449493 2.523862 3.320840 4.056452 31 H 5.226688 4.076360 4.766392 6.609929 4.634106 32 H 4.738036 3.406930 3.413482 5.298486 3.245791 33 H 4.735488 3.355274 3.860426 5.590626 3.274400 34 H 4.528628 4.055966 5.687331 7.148678 6.039663 35 H 3.777253 3.278797 4.987829 6.195935 5.213208 36 H 3.353788 3.442513 5.332087 6.442803 6.095823 37 H 3.135393 3.363804 4.607954 5.786812 5.954617 38 H 3.707657 3.352420 3.898382 5.349255 5.109749 39 H 4.410358 4.077943 5.133877 6.684855 6.057323 40 H 4.730271 6.211747 7.117009 6.460736 8.769461 41 H 4.746861 6.200334 7.295548 7.057207 9.020560 42 H 4.747373 6.212649 7.527583 7.223414 9.062882 11 12 13 14 15 11 C 0.000000 12 Si 3.853627 0.000000 13 C 4.023964 1.877814 0.000000 14 C 5.687959 1.884170 3.054333 0.000000 15 C 3.911564 1.881338 3.091875 3.069375 0.000000 16 C 7.462583 6.584407 8.423596 6.570469 6.287942 17 H 5.846116 3.446214 4.994380 2.915934 4.498203 18 H 7.284606 5.338699 7.116177 4.769916 5.696124 19 H 5.339966 5.619067 7.264580 6.342689 5.044711 20 H 2.946115 3.876784 5.207804 5.158141 3.592803 21 H 4.007824 2.410230 3.313566 3.053804 3.968885 22 H 3.340019 5.753209 6.120353 7.128977 6.461446 23 H 3.278339 5.231108 6.107485 6.504079 5.643808 24 H 4.034442 5.155615 5.854430 6.158217 6.117405 25 H 3.323945 5.050524 4.507528 6.458754 6.170794 26 H 4.042617 4.308677 3.969028 5.316058 5.823068 27 H 3.300610 3.791630 2.867456 5.144736 5.076199 28 H 1.088483 4.866735 4.794496 6.699216 4.960633 29 H 1.086946 3.501823 3.361836 5.385389 3.440685 30 H 1.087971 4.137097 4.674640 5.911196 3.777719 31 H 4.879219 2.454349 1.088687 3.212001 3.283987 32 H 3.341566 2.512623 1.085615 4.023629 3.321078 33 H 4.547160 2.501358 1.086960 3.279583 4.047036 34 H 6.297357 2.461132 3.151799 1.088697 3.333066 35 H 6.089003 2.510942 3.347996 1.088333 4.028341 36 H 6.113630 2.516940 4.014757 1.086210 3.221988 37 H 4.431396 2.504790 4.046120 3.276519 1.087426 38 H 3.165913 2.504884 3.338577 4.030566 1.086899 39 H 4.750631 2.472085 3.271297 3.274354 1.088262 40 H 7.712424 7.263814 9.050352 7.374753 7.042907 41 H 7.600819 6.805232 8.647242 6.871595 6.206437 42 H 8.230258 6.909368 8.767494 6.597095 6.740718 16 17 18 19 20 16 C 0.000000 17 H 4.569459 0.000000 18 H 2.616435 2.439574 0.000000 19 H 2.586246 4.854309 4.117842 0.000000 20 H 4.550692 4.276271 4.853218 2.438972 0.000000 21 H 6.200240 2.451492 4.685262 5.436561 3.730045 22 H 7.507207 5.981177 7.258847 5.769272 3.959703 23 H 5.829735 5.050049 5.897556 4.040932 2.526402 24 H 6.421990 4.525805 5.805204 5.201754 3.693283 25 H 9.237163 6.373089 8.357206 7.615257 5.324334 26 H 8.561664 5.088242 7.258746 7.380011 5.269662 27 H 9.092898 5.751520 7.947132 7.628916 5.286135 28 H 8.293214 6.778081 8.213332 6.069936 3.762778 29 H 7.968889 6.088031 7.651351 5.931938 3.576392 30 H 6.813540 5.882020 6.979912 4.523030 2.289388 31 H 8.995222 5.627148 7.659000 7.929637 5.999013 32 H 8.781884 5.679762 7.726908 7.324645 5.092866 33 H 8.850139 5.009045 7.312157 7.833202 5.767095 34 H 7.415420 3.962313 5.661910 7.192045 6.005082 35 H 6.940769 2.736972 4.857372 6.867576 5.651095 36 H 5.732792 2.537479 3.930465 5.809870 5.039829 37 H 5.342218 4.196172 4.954954 4.269890 3.314384 38 H 6.631407 5.192892 6.350099 4.984384 3.291757 39 H 7.062944 5.233370 6.404893 5.967257 4.656894 40 H 1.079472 5.143453 3.274483 2.725066 4.800150 41 H 1.079063 5.248878 3.418506 2.526061 4.692320 42 H 1.077796 4.540807 2.230413 3.618976 5.389115 21 22 23 24 25 21 H 0.000000 22 H 4.272650 0.000000 23 H 3.931052 1.748026 0.000000 24 H 3.191028 1.750541 1.757146 0.000000 25 H 3.983619 2.899413 4.161978 3.530155 0.000000 26 H 2.754110 3.474872 4.319897 3.175567 1.749697 27 H 3.319720 4.156643 4.913108 4.325483 1.748985 28 H 4.818078 3.166317 3.524588 4.294132 3.127864 29 H 4.228746 4.326477 4.301419 4.906926 3.679718 30 H 4.427406 3.686301 3.148028 4.302100 4.310021 31 H 4.253091 7.187372 7.119904 6.923018 5.512256 32 H 3.753113 5.723419 5.860952 5.772503 3.991793 33 H 3.176567 6.109418 6.295959 5.739225 4.214972 34 H 4.025164 8.027827 7.464993 7.158196 7.106117 35 H 2.834237 7.090420 6.617146 5.981893 6.300036 36 H 3.476032 7.442679 6.582482 6.357918 7.160240 37 H 4.219649 6.687269 5.610919 6.196262 6.813436 38 H 4.321691 6.046346 5.298721 5.991359 5.826312 39 H 4.799687 7.465858 6.717487 7.148277 6.920850 40 H 6.610981 7.358174 5.678988 6.311137 9.364411 41 H 6.763422 8.009773 6.292213 7.089664 9.704421 42 H 6.500496 8.230672 6.617246 6.992854 9.816094 26 27 28 29 30 26 H 0.000000 27 H 1.756495 0.000000 28 H 4.277287 3.527152 0.000000 29 H 4.321193 3.180400 1.749190 0.000000 30 H 4.922819 4.330399 1.747254 1.753632 0.000000 31 H 4.998058 3.827579 5.644090 4.079338 5.451347 32 H 3.891710 2.444502 3.979575 2.552100 4.095375 33 H 3.413188 2.512954 5.212723 4.029844 5.317835 34 H 6.029826 5.632363 7.293955 5.827992 6.546318 35 H 4.937648 5.028396 7.033893 5.871894 6.430232 36 H 6.022155 5.991131 7.167148 5.912834 6.159475 37 H 6.387470 5.869820 5.497712 4.170302 4.076891 38 H 5.791505 4.894095 4.154572 2.643859 2.946925 39 H 6.566448 5.659093 5.745947 4.099955 4.667405 40 H 8.765042 9.417884 8.443847 8.339605 7.047395 41 H 9.143547 9.498525 8.441396 8.039153 6.847454 42 H 8.975893 9.576570 9.103407 8.682158 7.655986 31 32 33 34 35 31 H 0.000000 32 H 1.749151 0.000000 33 H 1.750433 1.757988 0.000000 34 H 2.929581 4.166942 3.433425 0.000000 35 H 3.620276 4.357500 3.210245 1.748340 0.000000 36 H 4.174444 4.904788 4.319347 1.746296 1.764106 37 H 4.268769 4.339522 4.914061 3.660605 4.256249 38 H 3.633862 3.205172 4.340376 4.321928 4.906178 39 H 3.092121 3.567417 4.275655 3.173155 4.303020 40 H 9.705073 9.338759 9.430610 8.278510 7.670203 41 H 9.142139 8.960075 9.188462 7.623185 7.385771 42 H 9.285444 9.239584 9.131965 7.405629 6.891616 36 37 38 39 40 36 H 0.000000 37 H 3.058485 0.000000 38 H 4.246354 1.758322 0.000000 39 H 3.474369 1.750107 1.749787 0.000000 40 H 6.603479 6.151247 7.281249 7.890145 0.000000 41 H 6.010637 5.190404 6.497208 6.902741 1.774180 42 H 5.675008 5.788049 7.225064 7.437649 1.764594 41 42 41 H 0.000000 42 H 1.761200 0.000000 Interatomic angles: C1-C2-N3=121.4517 C2-N3-C4=119.4984 N3-C4-C5=121.4728 C2-C1-C6=120.8147 C1-C6-C7=121.7533 C6-C7-Si8=116.717 C7-Si8-C9=108.625 C7-Si8-C10=107.7353 C9-Si8-C10=107.7141 C7-Si8-C11=112.4706 C9-Si8-C11=109.7425 C10-Si8-C11=110.411 C6-C7-Si12=108.758 Si8-C7-Si12=118.6297 C7-Si12-C13=110.1292 C7-Si12-C14=108.7949 C13-Si12-C14=108.5627 C7-Si12-C15=109.4479 C13-Si12-C15=110.6702 C14-Si12-C15=109.2002 C2-N3-C16=120.9627 C4-N3-C16=119.5372 C2-C1-H17=118.781 C6-C1-H17=120.3953 C1-C2-H18=121.7367 N3-C2-H18=116.8111 N3-C4-H19=116.6052 C5-C4-H19=121.9214 C4-C5-H20=118.6918 C6-C7-H21=106.5779 Si8-C7-H21=103.3208 Si12-C7-H21=100.6279 Si8-C9-H22=109.2736 Si8-C9-H23=114.0694 H22-C9-H23=106.99 Si8-C9-H24=111.3282 H22-C9-H24=107.0591 H23-C9-H24=107.8046 Si8-C10-H25=109.2816 Si8-C10-H26=111.5849 H25-C10-H26=106.9778 Si8-C10-H27=113.6227 H25-C10-H27=107.1951 H26-C10-H27=107.8799 Si8-C11-H28=109.3421 Si8-C11-H29=112.3681 H28-C11-H29=107.0404 Si8-C11-H30=113.4812 H28-C11-H30=106.7963 H29-C11-H30=107.4716 Si12-C13-H31=108.7224 Si12-C13-H32=113.2362 H31-C13-H32=107.1173 Si12-C13-H33=112.3016 H31-C13-H33=107.1351 H32-C13-H33=108.0303 Si12-C14-H34=108.7955 Si12-C14-H35=112.5121 H34-C14-H35=106.8515 Si12-C14-H36=113.0867 H34-C14-H36=106.8214 H35-C14-H36=108.4372 Si12-C15-H37=112.2916 Si12-C15-H38=112.3275 H37-C15-H38=107.9333 Si12-C15-H39=109.8059 H37-C15-H39=107.1032 H38-C15-H39=107.1124 N3-C16-H40=109.1192 N3-C16-H41=109.0474 H40-C16-H41=110.5583 N3-C16-H42=108.8374 H40-C16-H42=109.7653 H41-C16-H42=109.4833 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.738105 0.541734 -1.221453 2 6 0 3.080372 0.465993 -0.996764 3 7 0 3.580715 -0.239547 0.032869 4 6 0 2.740489 -0.882917 0.866745 5 6 0 1.392087 -0.843840 0.686294 6 6 0 0.830361 -0.136379 -0.391652 7 6 0 -0.649019 0.010301 -0.557752 8 14 0 -1.729132 -1.536235 -0.132675 9 6 0 -0.794543 -3.088124 -0.662068 10 6 0 -3.300734 -1.436822 -1.159398 11 6 0 -2.148030 -1.640090 1.701962 12 14 0 -1.190448 1.751827 0.143636 13 6 0 -3.058938 1.924643 0.072479 14 6 0 -0.422185 3.101469 -0.923291 15 6 0 -0.573481 1.934433 1.911528 16 6 0 5.055427 -0.329063 0.259197 17 1 0 1.387335 1.113292 -2.052657 18 1 0 3.784785 0.966105 -1.625940 19 1 0 3.187328 -1.419712 1.676717 20 1 0 0.766978 -1.356707 1.382566 21 1 0 -0.830324 0.158368 -1.628482 22 1 0 -1.465332 -3.944152 -0.617725 23 1 0 0.062494 -3.323777 -0.037660 24 1 0 -0.445640 -3.008791 -1.689976 25 1 0 -3.858086 -2.365970 -1.054378 26 1 0 -3.080222 -1.316456 -2.218374 27 1 0 -3.962863 -0.630598 -0.863450 28 1 0 -2.780853 -2.507899 1.878701 29 1 0 -2.696954 -0.769225 2.050859 30 1 0 -1.274324 -1.752848 2.340402 31 1 0 -3.331694 2.917891 0.425042 32 1 0 -3.579536 1.208467 0.700675 33 1 0 -3.443975 1.827031 -0.939301 34 1 0 -0.853298 4.060279 -0.640297 35 1 0 -0.628669 2.963123 -1.982863 36 1 0 0.652430 3.188761 -0.791250 37 1 0 0.511276 1.894060 1.976087 38 1 0 -0.976648 1.169953 2.570600 39 1 0 -0.882303 2.897979 2.312181 40 1 0 5.382429 -1.339117 0.063949 41 1 0 5.272737 -0.050852 1.278880 42 1 0 5.552571 0.351313 -0.412801 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5595141 0.3085596 0.2415284 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1427.6111171880 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.67651309 A.U. after 10 cycles Convg = 0.8572D-08 -V/T = 2.0050 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000437790 0.008076582 -0.000739621 2 6 0.000016534 0.000165685 0.000048582 3 7 -0.000112378 -0.000075076 0.000004672 4 6 -0.000018905 0.000048138 -0.000016459 5 6 0.000043059 -0.000169012 0.000211097 6 6 0.003829579 -0.012712749 0.001077379 7 6 -0.008162002 0.005655136 -0.000672317 8 14 -0.000240344 0.000074826 -0.000106501 9 6 0.000065293 -0.000002387 0.000049354 10 6 0.000006914 -0.000033321 -0.000013255 11 6 0.000020721 0.000015264 -0.000064401 12 14 0.005307251 -0.000735137 0.000654838 13 6 0.000061066 -0.000177404 0.000071046 14 6 -0.000028049 -0.000059658 -0.000084221 15 6 0.000244102 -0.000038394 -0.000445733 16 6 -0.000017867 0.000048741 -0.000014156 17 1 -0.000147537 -0.000059049 -0.000190824 18 1 0.000004162 -0.000049835 -0.000009748 19 1 0.000003542 0.000024407 0.000013711 20 1 -0.000281244 0.000047408 0.000307725 21 1 -0.000083993 0.000088690 -0.000152737 22 1 0.000036483 -0.000009718 0.000040986 23 1 -0.000128606 -0.000032807 0.000059918 24 1 0.000035653 0.000034693 -0.000073095 25 1 0.000006559 -0.000029950 -0.000011488 26 1 0.000010321 0.000010524 0.000005006 27 1 -0.000025234 0.000007352 -0.000012573 28 1 0.000006803 -0.000002280 -0.000020988 29 1 0.000002708 -0.000030409 0.000002580 30 1 0.000074757 -0.000114260 -0.000140134 31 1 -0.000004362 0.000007725 -0.000057966 32 1 0.000023629 -0.000007136 -0.000009624 33 1 -0.000003761 0.000041743 0.000065194 34 1 -0.000082853 0.000003500 0.000014930 35 1 0.000013488 -0.000007412 0.000035782 36 1 0.000034213 0.000067023 0.000061711 37 1 -0.000130982 -0.000016304 -0.000016604 38 1 0.000042238 0.000054039 0.000064802 39 1 -0.000047692 -0.000076933 0.000062411 40 1 0.000010339 -0.000005672 0.000003689 41 1 0.000024433 -0.000023117 0.000033750 42 1 0.000029754 -0.000003456 -0.000036716 ------------------------------------------------------------------- Cartesian Forces: Max 0.012712749 RMS 0.001719520 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000546( 1) 3 N 2 -0.000008( 2) 1 0.002065( 42) 4 C 3 -0.000472( 3) 2 0.000605( 43) 1 -0.000322( 82) 0 5 C 4 -0.000529( 4) 3 -0.000249( 44) 2 -0.000275( 83) 0 6 C 1 0.000440( 5) 2 0.003034( 45) 3 -0.000136( 84) 0 7 C 6 0.000326( 6) 1 -0.003221( 46) 2 0.000292( 85) 0 8 Si 7 -0.000016( 7) 6 0.001181( 47) 1 0.000546( 86) 0 9 C 8 0.000030( 8) 7 -0.000271( 48) 6 0.000038( 87) 0 10 C 8 0.000020( 9) 7 -0.000055( 49) 6 -0.000095( 88) 0 11 C 8 0.000171( 10) 7 0.000316( 50) 6 0.001020( 89) 0 12 Si 7 -0.000224( 11) 6 -0.000478( 51) 1 -0.019091( 90) 0 13 C 12 -0.000048( 12) 7 0.000223( 52) 6 0.000288( 91) 0 14 C 12 0.000066( 13) 7 -0.000332( 53) 6 -0.000129( 92) 0 15 C 12 -0.000042( 14) 7 0.000474( 54) 6 -0.000711( 93) 0 16 C 3 -0.000014( 15) 2 0.000062( 55) 1 -0.000052( 94) 0 17 H 1 0.000221( 16) 2 0.000194( 56) 3 -0.000105( 95) 0 18 H 2 -0.000008( 17) 1 -0.000013( 57) 6 0.000086( 96) 0 19 H 4 0.000010( 18) 3 -0.000019( 58) 2 -0.000044( 97) 0 20 H 5 -0.000389( 19) 4 -0.000304( 59) 3 -0.000074( 98) 0 21 H 7 0.000160( 20) 6 0.000214( 60) 1 0.000086( 99) 0 22 H 9 -0.000007( 21) 8 0.000044( 61) 7 -0.000099( 100) 0 23 H 9 -0.000001( 22) 8 -0.000046( 62) 7 -0.000270( 101) 0 24 H 9 -0.000024( 23) 8 0.000020( 63) 7 -0.000162( 102) 0 25 H 10 -0.000009( 24) 8 0.000010( 64) 7 0.000061( 103) 0 26 H 10 -0.000004( 25) 8 -0.000009( 65) 7 0.000028( 104) 0 27 H 10 0.000005( 26) 8 0.000044( 66) 7 0.000036( 105) 0 28 H 11 0.000014( 27) 8 0.000008( 67) 7 -0.000033( 106) 0 29 H 11 0.000025( 28) 8 0.000020( 68) 7 -0.000029( 107) 0 30 H 11 -0.000071( 29) 8 0.000359( 69) 7 0.000099( 108) 0 31 H 13 0.000008( 30) 12 0.000117( 70) 7 0.000024( 109) 0 32 H 13 0.000024( 31) 12 0.000006( 71) 7 0.000021( 110) 0 33 H 13 -0.000005( 32) 12 -0.000149( 72) 7 0.000050( 111) 0 34 H 14 0.000011( 33) 12 0.000168( 73) 7 -0.000036( 112) 0 35 H 14 -0.000026( 34) 12 0.000019( 74) 7 -0.000052( 113) 0 36 H 14 0.000051( 35) 12 -0.000114( 75) 7 0.000115( 114) 0 37 H 15 -0.000005( 36) 12 -0.000177( 76) 7 0.000193( 115) 0 38 H 15 0.000036( 37) 12 0.000024( 77) 7 0.000164( 116) 0 39 H 15 0.000064( 38) 12 0.000053( 78) 7 -0.000165( 117) 0 40 H 16 0.000000( 39) 3 0.000008( 79) 2 -0.000023( 118) 0 41 H 16 0.000043( 40) 3 0.000042( 80) 2 0.000010( 119) 0 42 H 16 -0.000039( 41) 3 -0.000052( 81) 2 0.000014( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.019091391 RMS 0.001815016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 7 out of a maximum of 130 on scan point 15 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 3 4 5 7 6 Trust test=-3.04D+00 RLast= 1.98D-01 DXMaxT set to 1.00D-01 Eigenvalues --- 0.00169 0.00245 0.00436 0.00669 0.00740 Eigenvalues --- 0.00962 0.01581 0.02239 0.03595 0.04136 Eigenvalues --- 0.04997 0.07138 0.07678 0.07753 0.07853 Eigenvalues --- 0.08019 0.08181 0.08225 0.08294 0.08513 Eigenvalues --- 0.09025 0.09189 0.09262 0.09364 0.09991 Eigenvalues --- 0.10453 0.10803 0.13033 0.13148 0.15984 Eigenvalues --- 0.17078 0.17770 0.17858 0.18325 0.18721 Eigenvalues --- 0.18840 0.19455 0.19649 0.19927 0.20147 Eigenvalues --- 0.20576 0.21134 0.21680 0.21817 0.22441 Eigenvalues --- 0.23088 0.24345 0.26409 0.28164 0.28627 Eigenvalues --- 0.29923 0.30142 0.30253 0.30678 0.31204 Eigenvalues --- 0.31475 0.31714 0.31981 0.32347 0.32572 Eigenvalues --- 0.33035 0.33130 0.33314 0.33686 0.33848 Eigenvalues --- 0.34033 0.34080 0.34218 0.34863 0.35096 Eigenvalues --- 0.35138 0.36002 0.36226 0.36408 0.37616 Eigenvalues --- 0.38100 0.38340 0.38370 0.38406 0.38422 Eigenvalues --- 0.38458 0.38504 0.38527 0.38584 0.38616 Eigenvalues --- 0.38677 0.38771 0.38996 0.39213 0.39289 Eigenvalues --- 0.39471 0.39597 0.39908 0.40317 0.40637 Eigenvalues --- 0.40815 0.41167 0.41247 0.41311 0.41611 Eigenvalues --- 0.42656 0.43836 0.44990 0.46948 0.47277 Eigenvalues --- 0.49223 0.50081 0.51845 0.54474 0.56268 Eigenvalues --- 0.59102 0.61773 0.67873 0.76328 0.83641 Eigenvalues --- 0.98460 2.14210 3.47430 24.156261000.00000 RFO step: Lambda=-2.56240017D-06. Quartic linear search produced a step of -0.87418. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57579 0.00055 0.00001 -0.00003 -0.00002 2.57577 r2 2.54115 -0.00001 -0.00018 0.00007 -0.00011 2.54104 r3 2.54605 -0.00047 0.00007 -0.00011 -0.00004 2.54601 r4 2.57189 -0.00053 0.00001 0.00009 0.00010 2.57199 r5 2.65398 0.00044 0.00004 0.00010 0.00014 2.65411 r6 2.82681 0.00033 0.00010 0.00035 0.00045 2.82726 r7 3.65412 -0.00002 0.00020 -0.00006 0.00014 3.65426 r8 3.56657 0.00003 -0.00024 0.00001 -0.00024 3.56633 r9 3.55247 0.00002 -0.00014 0.00003 -0.00011 3.55236 r10 3.56160 0.00017 0.00024 -0.00004 0.00020 3.56179 r11 3.69247 -0.00022 -0.00043 -0.00031 -0.00075 3.69173 r12 3.54855 -0.00005 0.00012 -0.00003 0.00008 3.54864 r13 3.56056 0.00007 0.00045 -0.00001 0.00044 3.56100 r14 3.55521 -0.00004 -0.00024 -0.00004 -0.00028 3.55494 r15 2.82450 -0.00001 -0.00002 0.00003 0.00001 2.82451 r16 2.01822 0.00022 0.00024 -0.00001 0.00023 2.01845 r17 2.01960 -0.00001 -0.00007 0.00000 -0.00008 2.01952 r18 2.02110 0.00001 0.00009 0.00000 0.00009 2.02118 r19 2.01643 -0.00039 -0.00034 -0.00007 -0.00041 2.01602 r20 2.07118 0.00016 0.00036 0.00000 0.00036 2.07154 r21 2.05686 -0.00001 0.00008 -0.00003 0.00005 2.05691 r22 2.05271 0.00000 -0.00025 0.00000 -0.00025 2.05245 r23 2.05679 -0.00002 0.00000 0.00000 0.00000 2.05679 r24 2.05710 -0.00001 0.00003 -0.00001 0.00001 2.05712 r25 2.05672 0.00000 0.00001 -0.00001 0.00000 2.05671 r26 2.04928 0.00000 0.00001 0.00002 0.00004 2.04932 r27 2.05693 0.00001 0.00001 -0.00001 0.00000 2.05694 r28 2.05403 0.00002 0.00000 0.00005 0.00005 2.05409 r29 2.05597 -0.00007 -0.00002 0.00001 -0.00001 2.05596 r30 2.05732 0.00001 -0.00004 -0.00002 -0.00006 2.05726 r31 2.05152 0.00002 0.00001 0.00005 0.00005 2.05157 r32 2.05406 -0.00001 0.00011 -0.00001 0.00010 2.05416 r33 2.05734 0.00001 -0.00005 0.00000 -0.00005 2.05729 r34 2.05665 -0.00003 -0.00005 0.00001 -0.00004 2.05661 r35 2.05264 0.00005 0.00009 -0.00004 0.00006 2.05270 r36 2.05494 0.00000 0.00022 0.00005 0.00028 2.05521 r37 2.05394 0.00004 -0.00033 -0.00002 -0.00035 2.05359 r38 2.05652 0.00006 0.00015 0.00003 0.00017 2.05669 r39 2.03991 0.00000 -0.00020 0.00000 -0.00019 2.03971 r40 2.03913 0.00004 0.00035 0.00003 0.00038 2.03951 r41 2.03674 -0.00004 -0.00015 -0.00004 -0.00019 2.03655 a1 2.11973 0.00206 -0.00025 -0.00008 -0.00033 2.11940 a2 2.08564 0.00060 -0.00005 0.00002 -0.00003 2.08561 a3 2.12010 -0.00025 0.00024 0.00006 0.00030 2.12040 a4 2.10861 0.00303 0.00038 0.00002 0.00040 2.10901 a5 2.12500 -0.00322 -0.00329 -0.00049 -0.00379 2.12121 a6 2.03710 0.00118 0.00417 -0.00005 0.00412 2.04121 a7 1.89586 -0.00027 0.00220 -0.00016 0.00204 1.89791 a8 1.88034 -0.00005 -0.00164 0.00053 -0.00111 1.87922 a9 1.96298 0.00032 0.00031 -0.00035 -0.00004 1.96294 a10 1.89819 -0.00048 -0.00215 0.00074 -0.00141 1.89677 a11 1.92212 0.00022 -0.00105 -0.00037 -0.00142 1.92069 a12 1.89883 -0.00033 0.00025 0.00066 0.00091 1.89974 a13 1.91023 0.00047 0.00219 -0.00011 0.00208 1.91230 a14 2.11120 0.00006 0.00116 -0.00010 0.00106 2.11226 a15 2.07312 0.00019 0.00015 0.00014 0.00029 2.07341 a16 2.12471 -0.00001 -0.00002 0.00011 0.00008 2.12479 a17 2.03515 -0.00002 -0.00021 0.00002 -0.00019 2.03495 a18 2.07156 -0.00030 -0.00033 -0.00007 -0.00039 2.07117 a19 1.86014 0.00021 0.00086 -0.00057 0.00029 1.86043 a20 1.90718 0.00004 -0.00033 0.00030 -0.00003 1.90716 a21 1.99089 -0.00005 0.00219 -0.00025 0.00194 1.99283 a22 1.94304 0.00002 -0.00173 -0.00006 -0.00180 1.94125 a23 1.90732 0.00001 0.00055 -0.00009 0.00045 1.90778 a24 1.94752 -0.00001 -0.00145 0.00042 -0.00103 1.94650 a25 1.98309 0.00004 0.00087 -0.00030 0.00057 1.98366 a26 1.90838 0.00001 -0.00038 0.00030 -0.00008 1.90830 a27 1.96119 0.00002 -0.00073 -0.00037 -0.00110 1.96010 a28 1.98062 0.00036 0.00147 0.00004 0.00151 1.98213 a29 1.89756 0.00012 0.00075 0.00014 0.00089 1.89845 a30 1.97634 0.00001 0.00042 -0.00038 0.00004 1.97638 a31 1.96003 -0.00015 -0.00105 0.00023 -0.00082 1.95921 a32 1.89884 0.00017 0.00084 -0.00020 0.00064 1.89948 a33 1.96371 0.00002 0.00019 0.00017 0.00036 1.96406 a34 1.97374 -0.00011 -0.00110 0.00009 -0.00101 1.97273 a35 1.95986 -0.00018 -0.00231 0.00046 -0.00185 1.95801 a36 1.96048 0.00002 0.00168 0.00010 0.00177 1.96226 a37 1.91647 0.00005 0.00046 -0.00061 -0.00015 1.91632 a38 1.90449 0.00001 -0.00041 0.00004 -0.00036 1.90413 a39 1.90324 0.00004 0.00061 0.00007 0.00068 1.90392 a40 1.89957 -0.00005 -0.00021 -0.00011 -0.00032 1.89925 d1 -0.00487 -0.00032 -0.00065 -0.00008 -0.00073 -0.00561 d2 0.00821 -0.00028 0.00071 0.00005 0.00076 0.00897 d3 -0.01773 -0.00014 -0.00131 0.00027 -0.00104 -0.01877 d4 3.06351 0.00029 0.00169 0.00025 0.00194 3.06546 d6 5.65084 0.00004 0.01222 -0.00087 0.01135 5.66219 d7 3.61899 -0.00009 0.01277 -0.00102 0.01175 3.63074 d8 1.49134 0.00102 0.01510 -0.00101 0.01409 1.50543 d10 3.21547 0.00029 -0.01649 -0.00084 -0.01732 3.19815 d11 1.14073 -0.00013 -0.01612 -0.00087 -0.01699 1.12374 d12 5.34265 -0.00071 -0.01646 -0.00129 -0.01776 5.32490 d13 3.12829 -0.00005 0.00654 0.00008 0.00662 3.13490 d14 3.14279 -0.00010 -0.00007 -0.00024 -0.00031 3.14248 d15 3.12823 0.00009 -0.00058 0.00014 -0.00044 3.12780 d16 3.15448 -0.00004 0.00020 0.00011 0.00031 3.15479 d17 3.15844 -0.00007 -0.00111 0.00000 -0.00111 3.15733 d18 6.85421 0.00009 0.00003 -0.00053 -0.00050 6.85371 d19 3.34100 -0.00010 -0.02992 -0.00360 -0.03352 3.30748 d20 1.25211 -0.00027 -0.03157 -0.00359 -0.03516 1.21695 d21 5.40127 -0.00016 -0.03137 -0.00333 -0.03470 5.36656 d22 2.99401 0.00006 0.03144 -0.00670 0.02474 3.01875 d23 0.93269 0.00003 0.03182 -0.00692 0.02490 0.95758 d24 5.08246 0.00004 0.03229 -0.00699 0.02530 5.10776 d25 3.11043 -0.00003 0.01210 0.00262 0.01472 3.12515 d26 1.03864 -0.00003 0.01302 0.00267 0.01568 1.05432 d27 5.18918 0.00010 0.01340 0.00300 0.01640 5.20559 d28 3.18632 0.00002 0.00326 0.00255 0.00581 3.19214 d29 1.11063 0.00002 0.00239 0.00276 0.00514 1.11577 d30 5.25237 0.00005 0.00297 0.00290 0.00588 5.25824 d31 2.97758 -0.00004 0.00030 0.00031 0.00061 2.97819 d32 0.91462 -0.00005 -0.00013 0.00026 0.00013 0.91475 d33 5.04605 0.00012 0.00098 -0.00008 0.00090 5.04694 d34 1.07575 0.00019 0.00168 0.00241 0.00409 1.07984 d35 -1.05142 0.00016 0.00197 0.00204 0.00401 -1.04742 d36 3.15346 -0.00017 -0.00067 0.00235 0.00167 3.15513 d37 -1.94565 -0.00002 -0.08462 -0.00205 -0.08667 -2.03232 d38 2.22821 0.00001 -0.08514 -0.00205 -0.08719 2.14102 d39 0.14463 0.00001 -0.08707 -0.00212 -0.08919 0.05544 d5 8.85731 0.00055 0.00240 -0.00087 0.00153 8.85884 d9 4.97419 -0.01909 0.00000 0.00000 0.00000 4.97419 Item Value Threshold Converged? Maximum Force 0.003221 0.002500 NO RMS Force 0.000509 0.001667 YES Maximum Displacement 0.089190 0.010000 NO RMS Displacement 0.016037 0.006667 NO Predicted change in Energy=-1.122723D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.363037( 1) 3 3 N 2 1.344661( 2) 1 121.433( 42) 4 4 C 3 1.347291( 3) 2 119.497( 43) 1 -0.321( 82) 0 5 5 C 4 1.361036( 4) 3 121.490( 44) 2 0.514( 83) 0 6 6 C 1 1.404496( 5) 2 120.838( 45) 3 -1.075( 84) 0 7 7 C 6 1.496123( 6) 1 121.536( 46) 2 175.638( 85) 0 8 8 Si 7 1.933752( 7) 6 116.953( 47) 1 507.574( 86) 0 9 9 C 8 1.887220( 8) 7 108.742( 48) 6 324.420( 87) 0 10 10 C 8 1.879829( 9) 7 107.672( 49) 6 208.026( 88) 0 11 11 C 8 1.884820( 10) 7 112.468( 50) 6 86.255( 89) 0 12 12 Si 7 1.953577( 11) 6 108.677( 51) 1 285.000( 90) 0 13 13 C 12 1.877858( 12) 7 110.048( 52) 6 183.240( 91) 0 14 14 C 12 1.884401( 13) 7 108.847( 53) 6 64.385( 92) 0 15 15 C 12 1.881191( 14) 7 109.567( 54) 6 305.094( 93) 0 16 16 C 3 1.494666( 15) 2 121.023( 55) 1 179.617( 94) 0 17 17 H 1 1.068120( 16) 2 118.798( 56) 3 180.051( 95) 0 18 18 H 2 1.068684( 17) 1 121.742( 57) 6 179.209( 96) 0 19 19 H 4 1.069563( 18) 3 116.594( 58) 2 180.756( 97) 0 20 20 H 5 1.066831( 19) 4 118.669( 59) 3 180.902( 98) 0 21 21 H 7 1.096210( 20) 6 106.595( 60) 1 392.689( 99) 0 22 22 H 9 1.088469( 21) 8 109.272( 61) 7 189.505(100) 0 23 23 H 9 1.086110( 22) 8 114.181( 62) 7 69.726(101) 0 24 24 H 9 1.088404( 23) 8 111.225( 63) 7 307.482(102) 0 25 25 H 10 1.088579( 24) 8 109.308( 64) 7 172.961(103) 0 26 26 H 10 1.088367( 25) 8 111.526( 65) 7 54.866(104) 0 27 27 H 10 1.084452( 26) 8 113.655( 66) 7 292.653(105) 0 28 28 H 11 1.088483( 27) 8 109.337( 67) 7 179.058(106) 0 29 29 H 11 1.086975( 28) 8 112.305( 68) 7 60.408(107) 0 30 30 H 11 1.087966( 29) 8 113.567( 69) 7 298.258(108) 0 31 31 H 13 1.088655( 30) 12 108.773( 70) 7 182.896(109) 0 32 32 H 13 1.085644( 31) 12 113.238( 71) 7 63.929(110) 0 33 33 H 13 1.087015( 32) 12 112.255( 72) 7 301.275(111) 0 34 34 H 14 1.088669( 33) 12 108.832( 73) 7 170.638(112) 0 35 35 H 14 1.088312( 34) 12 112.532( 74) 7 52.411(113) 0 36 36 H 14 1.086240( 35) 12 113.029( 75) 7 289.168(114) 0 37 37 H 15 1.087573( 36) 12 112.186( 76) 7 61.871(115) 0 38 38 H 15 1.086714( 37) 12 112.429( 77) 7 -60.013(116) 0 39 39 H 15 1.088355( 38) 12 109.797( 78) 7 180.775(117) 0 40 40 H 16 1.079370( 39) 3 109.098( 79) 2 -116.443(118) 0 41 41 H 16 1.079262( 40) 3 109.086( 80) 2 122.672(119) 0 42 42 H 16 1.077696( 41) 3 108.819( 81) 2 3.176(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.363037 3 7 0 1.147338 0.000000 2.064270 4 6 0 2.324888 -0.006573 1.409650 5 6 0 2.382386 -0.002832 0.049834 6 6 0 1.205722 0.022633 -0.719952 7 6 0 1.227680 -0.073963 -2.212792 8 14 0 2.639593 0.875352 -3.131867 9 6 0 2.990819 2.482886 -2.207705 10 6 0 2.003802 1.327561 -4.842139 11 6 0 4.220831 -0.141304 -3.268401 12 14 0 0.861855 -1.923226 -2.725496 13 6 0 0.977723 -2.109114 -4.590536 14 6 0 -0.887451 -2.369909 -2.185712 15 6 0 2.083656 -3.068198 -1.868103 16 6 0 1.136680 0.008569 3.558874 17 1 0 -0.936022 0.000833 -0.514531 18 1 0 -0.908830 -0.004519 1.925259 19 1 0 3.208009 -0.018887 2.012901 20 1 0 3.338966 -0.023087 -0.422049 21 1 0 0.316942 0.419290 -2.571867 22 1 0 3.659415 3.101266 -2.803819 23 1 0 3.463873 2.345349 -1.239749 24 1 0 2.078546 3.056097 -2.053400 25 1 0 2.729359 1.970345 -5.337517 26 1 0 1.070682 1.885025 -4.786794 27 1 0 1.841954 0.470670 -5.486794 28 1 0 4.972976 0.432600 -3.806646 29 1 0 4.070607 -1.065698 -3.820166 30 1 0 4.654017 -0.403347 -2.305408 31 1 0 0.720283 -3.132710 -4.857272 32 1 0 1.973399 -1.918424 -4.978979 33 1 0 0.282253 -1.457397 -5.113208 34 1 0 -1.151733 -3.335198 -2.614164 35 1 0 -1.628160 -1.654853 -2.538511 36 1 0 -0.988371 -2.465477 -1.108401 37 1 0 1.997147 -3.024097 -0.784874 38 1 0 3.114486 -2.846203 -2.130881 39 1 0 1.891895 -4.098457 -2.161887 40 1 0 1.591530 0.922256 3.910053 41 1 0 1.681735 -0.849842 3.920607 42 1 0 0.115518 -0.042448 3.899542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363037 0.000000 3 N 2.361693 1.344661 0.000000 4 C 2.718871 2.325364 1.347291 0.000000 5 C 2.382909 2.720344 2.362901 1.361036 0.000000 6 C 1.404496 2.406891 2.784926 2.405949 1.406328 7 C 2.531624 3.781432 4.278456 3.785564 2.541237 8 Si 4.188351 5.285627 5.476578 4.637047 3.310677 9 C 4.470311 5.278250 5.273795 4.441410 3.412546 10 C 5.405918 6.654462 7.084804 6.400616 5.083766 11 C 5.340208 6.267823 6.156598 5.049447 3.796016 12 Si 3.445275 4.599750 5.169348 4.786800 3.701673 13 C 5.145612 6.391348 6.983092 6.499058 5.286070 14 C 3.343856 4.358630 5.274389 5.369460 4.614386 15 C 4.152742 4.918915 5.074849 4.491704 3.628249 16 C 3.736000 2.472612 1.494666 2.455856 3.723610 17 H 1.068120 2.097952 3.315209 3.786299 3.366059 18 H 2.128994 1.068684 2.060867 3.274567 3.788050 19 H 3.787274 3.273224 2.061397 1.069563 2.129681 20 H 3.365613 3.786259 3.314445 2.093740 1.066831 21 H 2.625025 3.969853 4.728544 4.479473 3.364159 22 H 5.556129 6.353885 6.294972 5.403050 4.405628 23 H 4.363033 4.926822 4.667284 3.721309 2.889047 24 H 4.228065 5.033103 5.211726 4.629616 3.724642 25 H 6.310368 7.498606 7.821221 7.042447 5.747814 26 H 5.254814 6.520744 7.106073 6.599022 5.355142 27 H 5.806826 7.108763 7.597538 6.929785 5.583056 28 H 6.277594 7.186324 7.020705 5.866429 4.666176 29 H 5.683241 6.676163 6.656411 5.614290 4.353927 30 H 5.209363 5.939701 5.617256 4.402718 3.296647 31 H 5.824583 7.001780 7.609467 7.184831 6.052967 32 H 5.689015 6.913453 7.346434 6.677822 5.396826 33 H 5.324337 6.644202 7.374860 6.987483 5.760497 34 H 4.391343 5.316782 6.188459 6.273573 5.539996 35 H 3.439983 4.539991 5.623835 5.825065 5.051057 36 H 2.878195 3.628148 4.550348 4.833681 4.332220 37 H 3.708070 4.212752 4.240868 3.745504 3.158035 38 H 4.726685 5.477989 5.437816 4.606770 3.657356 39 H 5.005035 5.727278 5.933980 5.448567 4.680432 40 H 4.321115 3.141785 2.110634 2.766325 4.047534 41 H 4.349899 3.176732 2.110403 2.725739 4.023832 42 H 3.901483 2.539488 2.105867 3.328988 4.467718 6 7 8 9 10 6 C 0.000000 7 C 1.496123 0.000000 8 Si 2.932652 1.933752 0.000000 9 C 3.384203 3.105827 1.887220 0.000000 10 C 4.396840 3.078977 1.879829 3.041253 0.000000 11 C 3.951247 3.174555 1.884820 3.086159 3.090216 12 Si 2.815460 1.953577 3.340288 4.920814 4.043740 13 C 4.424675 3.139742 3.714373 5.551298 3.595397 14 C 3.500583 3.121839 4.885383 6.212172 5.393258 15 C 3.412075 3.133201 4.178247 5.634963 5.307916 16 C 4.279406 5.772973 6.912023 6.543203 8.548021 17 H 2.151683 2.751598 4.516664 4.944442 5.397311 18 H 3.386622 4.657571 6.240192 6.202890 7.487025 19 H 3.388121 4.667035 5.252751 4.911166 7.089049 20 H 2.154429 2.768913 2.939290 3.096720 4.810833 21 H 2.092094 1.096210 2.432344 3.397155 2.970621 22 H 4.454334 4.042861 2.470292 1.088469 3.168885 23 H 3.280922 3.435178 2.533858 1.086110 4.018074 24 H 3.426633 3.247562 2.496700 1.088404 3.281843 25 H 5.238030 4.024692 2.464135 3.182261 1.088579 26 H 4.475036 3.238482 2.493934 3.270483 1.088367 27 H 4.829939 3.375358 2.519063 4.015137 1.084452 28 H 4.887531 4.101734 2.469014 3.269438 3.269434 29 H 4.359284 3.413125 2.507834 4.044554 3.323222 30 H 3.819145 3.443378 2.525076 3.332583 4.056438 31 H 5.225825 4.075126 4.767109 6.611388 4.641300 32 H 4.743031 3.407334 3.414795 5.299682 3.249011 33 H 4.726942 3.349646 3.863222 5.595007 3.285301 34 H 4.518923 4.056890 5.689544 7.153744 6.054965 35 H 3.761914 3.280415 4.996771 6.210095 5.233798 36 H 3.340004 3.442368 5.330823 6.444278 6.105820 37 H 3.148512 3.366648 4.596391 5.773966 5.949653 38 H 3.723483 3.354409 3.882971 5.331077 5.099495 39 H 4.419660 4.079255 5.122372 6.672617 6.052929 40 H 4.732348 6.214022 7.119640 6.466880 8.771266 41 H 4.745797 6.198931 7.323331 7.097675 9.034962 42 H 4.746841 6.212771 7.526886 7.207158 9.047626 11 12 13 14 15 11 C 0.000000 12 Si 3.840926 0.000000 13 C 4.017222 1.877858 0.000000 14 C 5.677450 1.884401 3.054515 0.000000 15 C 3.885236 1.881191 3.091046 3.068543 0.000000 16 C 7.493072 6.580324 8.421563 6.538695 6.309939 17 H 5.847832 3.438420 4.972736 2.900969 4.513265 18 H 7.301112 5.333506 7.102393 4.742954 5.721075 19 H 5.378935 5.619906 7.276579 6.318896 5.062081 20 H 2.982177 3.879752 5.225252 5.145938 3.597163 21 H 4.004968 2.409961 3.302193 3.062566 3.972295 22 H 3.323445 5.751347 6.126328 7.140714 6.435904 23 H 3.297250 5.215235 6.103356 6.485563 5.621950 24 H 4.035961 5.169691 5.859034 6.185159 6.127100 25 H 3.311312 5.046793 4.502022 6.469389 6.151478 26 H 4.041654 4.335358 4.000039 5.357647 5.837747 27 H 3.309809 3.783661 2.864518 5.139619 5.067240 28 H 1.088483 4.860053 4.799671 6.695229 4.935758 29 H 1.086975 3.497106 3.353822 5.380962 3.430530 30 H 1.087966 4.106945 4.652589 5.881289 3.728193 31 H 4.871022 2.455069 1.088655 3.209970 3.286043 32 H 3.336942 2.512716 1.085644 4.023760 3.318386 33 H 4.543986 2.500820 1.087015 3.281938 4.046040 34 H 6.284380 2.461829 3.153397 1.088669 3.331012 35 H 6.085578 2.511406 3.347802 1.088312 4.027973 36 H 6.099439 2.516420 4.014695 1.086240 3.221454 37 H 4.407172 2.503362 4.044685 3.272800 1.087573 38 H 3.135989 2.505953 3.340503 4.030554 1.086714 39 H 4.723069 2.471896 3.269790 3.273104 1.088355 40 H 7.718457 7.256700 9.045771 7.358128 7.039389 41 H 7.657080 6.781964 8.632552 6.796944 6.212231 42 H 8.260918 6.927155 8.780428 6.591914 6.804003 16 17 18 19 20 16 C 0.000000 17 H 4.570425 0.000000 18 H 2.617819 2.439948 0.000000 19 H 2.584799 4.853998 4.117797 0.000000 20 H 4.549594 4.276055 4.853243 2.438472 0.000000 21 H 6.198923 2.444925 4.680414 5.437864 3.734975 22 H 7.510847 5.997630 7.271791 5.756727 3.941712 23 H 5.822641 5.038033 5.887248 4.029244 2.508729 24 H 6.455397 4.559647 5.841362 5.221687 3.705582 25 H 9.248295 6.369866 8.359691 7.629862 5.339215 26 H 8.554274 5.082251 7.248483 7.377594 5.276078 27 H 9.084880 5.715006 7.920300 7.638795 5.304383 28 H 8.315518 6.777957 8.224442 6.098038 3.785913 29 H 8.013252 6.093525 7.676641 5.988702 3.628986 30 H 6.850630 5.883803 7.000205 4.570180 2.328304 31 H 8.992915 5.605518 7.644758 7.942540 6.016515 32 H 8.792516 5.663884 7.722616 7.349754 5.120810 33 H 8.836521 4.975787 7.284885 7.836503 5.779941 34 H 7.384037 3.947669 5.635494 7.170425 5.995151 35 H 6.898508 2.704966 4.813137 6.839610 5.640426 36 H 5.693874 2.537342 3.907139 5.773900 5.016193 37 H 5.367086 4.222176 4.990729 4.280773 3.307292 38 H 6.665940 5.208149 6.380793 5.017309 3.307641 39 H 7.082734 5.245481 6.427220 5.983636 4.661512 40 H 1.079370 5.178271 3.324172 2.664196 4.765953 41 H 1.079262 5.219842 3.377427 2.580570 4.721080 42 H 1.077696 4.537802 2.224527 3.622633 5.391395 21 22 23 24 25 21 H 0.000000 22 H 4.291727 0.000000 23 H 3.922680 1.748131 0.000000 24 H 3.213224 1.750518 1.756793 0.000000 25 H 3.984263 2.926365 4.179933 3.519637 0.000000 26 H 2.760870 3.480369 4.303578 3.139847 1.749796 27 H 3.290151 4.173914 4.917564 4.304486 1.748942 28 H 4.817002 3.138930 3.539062 4.281861 3.121224 29 H 4.225333 4.308785 4.319944 4.907032 3.649501 30 H 4.422437 3.676949 3.179213 4.320221 4.304927 31 H 4.242930 7.191496 7.114976 6.928774 5.505287 32 H 3.742051 5.724619 5.863712 5.771996 3.977757 33 H 3.159362 6.125349 6.291841 5.741143 4.217589 34 H 4.031746 8.038109 7.447245 7.183162 7.115358 35 H 2.843695 7.116846 6.604332 6.013988 6.321745 36 H 3.488188 7.447481 6.556201 6.386453 7.168226 37 H 4.227688 6.660280 5.584724 6.211645 6.797583 38 H 4.322518 6.010173 5.279053 5.993023 5.799135 39 H 4.801937 7.441251 6.696573 7.157811 6.900459 40 H 6.625167 7.355291 5.661389 6.352419 9.376071 41 H 6.754671 8.046141 6.325705 7.148607 9.734672 42 H 6.490987 8.208361 6.582201 6.992280 9.808504 26 27 28 29 30 26 H 0.000000 27 H 1.756491 0.000000 28 H 4.277631 3.553540 0.000000 29 H 4.317486 3.178832 1.749099 0.000000 30 H 4.922825 4.335068 1.747643 1.753159 0.000000 31 H 5.030448 3.826066 5.648065 4.070970 5.425467 32 H 3.913830 2.446001 3.987373 2.543280 4.077886 33 H 3.449631 2.507922 5.223225 4.022066 5.301611 34 H 6.075376 5.630169 7.289059 5.820474 6.511361 35 H 4.986909 5.025127 7.038510 5.870749 6.409863 36 H 6.057817 5.983479 7.156607 5.908156 6.125499 37 H 6.401029 5.860506 5.471326 4.165040 4.029802 38 H 5.797890 4.887037 4.124648 2.634018 2.892777 39 H 6.585331 5.651055 5.720907 4.085867 4.615600 40 H 8.765463 9.411024 8.439276 8.357875 7.054644 41 H 9.147224 9.500980 8.496315 8.103880 6.913544 42 H 8.948738 9.557571 9.121727 8.734052 7.696078 31 32 33 34 35 31 H 0.000000 32 H 1.749172 0.000000 33 H 1.750442 1.757993 0.000000 34 H 2.928648 4.167260 3.439139 0.000000 35 H 3.616061 4.358507 3.212122 1.748218 0.000000 36 H 4.173575 4.904358 4.320786 1.746547 1.763989 37 H 4.269263 4.337464 4.912218 3.654933 4.253578 38 H 3.639712 3.205389 4.341037 4.321263 4.906951 39 H 3.093613 3.563032 4.275096 3.170298 4.301608 40 H 9.698856 9.339710 9.423173 8.259347 7.654533 41 H 9.120693 8.968254 9.161740 7.543790 7.302305 42 H 9.305764 9.262783 9.124666 7.407867 6.862127 36 37 38 39 40 36 H 0.000000 37 H 3.054512 0.000000 38 H 4.245451 1.758360 0.000000 39 H 3.474534 1.749713 1.750381 0.000000 40 H 6.581603 6.146589 7.281042 7.884557 0.000000 41 H 5.918670 5.193113 6.531366 6.898870 1.774424 42 H 5.671784 5.862978 7.295263 7.506507 1.763342 41 42 41 H 0.000000 42 H 1.762205 0.000000 Interatomic angles: C1-C2-N3=121.4325 C2-N3-C4=119.4966 N3-C4-C5=121.4902 C2-C1-C6=120.8375 C1-C6-C7=121.5364 C6-C7-Si8=116.9529 C7-Si8-C9=108.742 C7-Si8-C10=107.6715 C9-Si8-C10=107.6717 C7-Si8-C11=112.4683 C9-Si8-C11=109.8035 C10-Si8-C11=110.3401 C6-C7-Si12=108.6772 Si8-C7-Si12=118.4699 C7-Si12-C13=110.0477 C7-Si12-C14=108.847 C13-Si12-C14=108.5606 C7-Si12-C15=109.5669 C13-Si12-C15=110.6303 C14-Si12-C15=109.153 C2-N3-C16=121.0234 C4-N3-C16=119.4799 C2-C1-H17=118.7976 C6-C1-H17=120.3552 C1-C2-H18=121.7415 N3-C2-H18=116.8254 N3-C4-H19=116.5943 C5-C4-H19=121.915 C4-C5-H20=118.6693 C6-C7-H21=106.5945 Si8-C7-H21=103.2987 Si12-C7-H21=100.6258 Si8-C9-H22=109.272 Si8-C9-H23=114.1807 H22-C9-H23=107.007 Si8-C9-H24=111.2254 H22-C9-H24=107.0552 H23-C9-H24=107.7827 Si8-C10-H25=109.3076 Si8-C10-H26=111.526 H25-C10-H26=106.9862 Si8-C10-H27=113.6551 H25-C10-H27=107.1894 H26-C10-H27=107.8783 Si8-C11-H28=109.3374 Si8-C11-H29=112.3053 H28-C11-H29=107.0303 Si8-C11-H30=113.5674 H28-C11-H30=106.831 H29-C11-H30=107.4277 Si12-C13-H31=108.7733 Si12-C13-H32=113.2385 H31-C13-H32=107.1193 Si12-C13-H33=112.2547 H31-C13-H33=107.1342 H32-C13-H33=108.0247 Si12-C14-H34=108.8323 Si12-C14-H35=112.5325 H34-C14-H35=106.8442 Si12-C14-H36=113.0289 H34-C14-H36=106.8434 H35-C14-H36=108.426 Si12-C15-H37=112.1857 Si12-C15-H38=112.4291 H37-C15-H38=107.9395 Si12-C15-H39=109.7971 H37-C15-H39=107.0512 H38-C15-H39=107.1717 N3-C16-H40=109.0983 N3-C16-H41=109.0863 H40-C16-H41=110.5737 N3-C16-H42=108.819 H40-C16-H42=109.6651 H41-C16-H42=109.5684 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.739141 0.534880 -1.219898 2 6 0 3.081888 0.457306 -0.998801 3 7 0 3.583564 -0.248757 0.029746 4 6 0 2.744271 -0.889857 0.866269 5 6 0 1.395403 -0.848888 0.689365 6 6 0 0.832270 -0.142578 -0.388488 7 6 0 -0.646681 0.008089 -0.556977 8 14 0 -1.738473 -1.530397 -0.132188 9 6 0 -0.807511 -3.092545 -0.636772 10 6 0 -3.296419 -1.431196 -1.179431 11 6 0 -2.183226 -1.614986 1.697452 12 14 0 -1.181700 1.751625 0.143238 13 6 0 -3.047146 1.941474 0.041161 14 6 0 -0.383410 3.099358 -0.904290 15 6 0 -0.594338 1.923378 1.922111 16 6 0 5.058094 -0.334591 0.258704 17 1 0 1.386595 1.106950 -2.050157 18 1 0 3.785323 0.956652 -1.629608 19 1 0 3.192375 -1.426935 1.675414 20 1 0 0.771882 -1.360978 1.387300 21 1 0 -0.826221 0.156691 -1.628126 22 1 0 -1.474778 -3.949053 -0.559873 23 1 0 0.061350 -3.310587 -0.022627 24 1 0 -0.477158 -3.037211 -1.672353 25 1 0 -3.872648 -2.346330 -1.054961 26 1 0 -3.060885 -1.345337 -2.238532 27 1 0 -3.946617 -0.604576 -0.914895 28 1 0 -2.809428 -2.487174 1.876210 29 1 0 -2.747128 -0.745578 2.025567 30 1 0 -1.318760 -1.708475 2.351385 31 1 0 -3.317431 2.937482 0.387694 32 1 0 -3.584620 1.230607 0.661171 33 1 0 -3.415598 1.845696 -0.977009 34 1 0 -0.809030 4.061187 -0.623340 35 1 0 -0.573970 2.968735 -1.967797 36 1 0 0.689835 3.174259 -0.754448 37 1 0 0.489177 1.876137 2.003207 38 1 0 -1.012284 1.159523 2.572336 39 1 0 -0.902419 2.888205 2.320497 40 1 0 5.373662 -1.360756 0.147164 41 1 0 5.282709 0.025553 1.251000 42 1 0 5.559520 0.280351 -0.470574 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5602737 0.3080726 0.2413731 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1427.4950857214 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.67654854 A.U. after 10 cycles Convg = 0.4553D-08 -V/T = 2.0050 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000483541 0.008304080 -0.000580153 2 6 -0.000002834 0.000045830 -0.000003580 3 7 -0.000019836 -0.000030243 0.000007199 4 6 -0.000001841 0.000001223 -0.000003022 5 6 0.000021299 -0.000040526 0.000028547 6 6 0.003229109 -0.012766734 0.000891950 7 6 -0.007947911 0.005557937 -0.000527957 8 14 0.000002308 -0.000007137 0.000001456 9 6 0.000006095 0.000004418 -0.000004926 10 6 -0.000009147 -0.000002687 -0.000006843 11 6 -0.000004213 -0.000005540 0.000012756 12 14 0.005329960 -0.001061733 0.000205218 13 6 -0.000001690 -0.000022447 0.000005614 14 6 -0.000007394 -0.000022789 -0.000005892 15 6 0.000008131 0.000008161 -0.000033504 16 6 0.000007902 -0.000000134 -0.000002657 17 1 -0.000039820 0.000012218 -0.000034509 18 1 0.000001099 -0.000006549 -0.000003547 19 1 0.000001205 0.000009655 0.000004196 20 1 -0.000027883 0.000007450 0.000028068 21 1 -0.000006233 0.000012749 0.000015501 22 1 0.000001807 0.000002993 0.000008459 23 1 -0.000041310 -0.000027394 0.000028811 24 1 0.000016374 0.000015748 -0.000017810 25 1 -0.000003428 0.000002017 0.000003604 26 1 -0.000004397 0.000000284 -0.000003276 27 1 0.000005510 0.000013297 0.000000780 28 1 -0.000002543 -0.000001357 -0.000007459 29 1 -0.000002111 0.000001050 0.000002530 30 1 -0.000002424 -0.000004190 0.000005327 31 1 -0.000001605 0.000001754 -0.000006585 32 1 -0.000004559 -0.000005184 0.000005677 33 1 -0.000001112 0.000002603 0.000004323 34 1 -0.000011748 0.000003214 -0.000003277 35 1 0.000003416 0.000000031 -0.000002784 36 1 -0.000008368 -0.000004496 -0.000008436 37 1 -0.000026498 -0.000020205 -0.000002608 38 1 0.000017442 0.000022046 -0.000002550 39 1 0.000008538 -0.000000587 0.000001856 40 1 -0.000009096 0.000002641 -0.000003974 41 1 0.000010486 0.000002143 0.000004055 42 1 0.000000860 -0.000003607 -0.000000579 ------------------------------------------------------------------- Cartesian Forces: Max 0.012766734 RMS 0.001708240 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000055( 1) 3 N 2 0.000018( 2) 1 0.000268( 42) 4 C 3 -0.000034( 3) 2 0.000141( 43) 1 -0.000114( 82) 0 5 C 4 -0.000057( 4) 3 0.000016( 44) 2 -0.000073( 83) 0 6 C 1 0.000044( 5) 2 0.000343( 45) 3 -0.000113( 84) 0 7 C 6 0.000004( 6) 1 -0.000453( 46) 2 -0.000032( 85) 0 8 Si 7 -0.000043( 7) 6 -0.000227( 47) 1 0.000048( 86) 0 9 C 8 0.000000( 8) 7 -0.000125( 48) 6 -0.000013( 87) 0 10 C 8 0.000012( 9) 7 0.000002( 49) 6 0.000043( 88) 0 11 C 8 -0.000005( 10) 7 -0.000074( 50) 6 -0.000012( 89) 0 12 Si 7 0.000006( 11) 6 0.000075( 51) 1 -0.019054( 90) 0 13 C 12 -0.000007( 12) 7 0.000071( 52) 6 -0.000007( 91) 0 14 C 12 0.000022( 13) 7 0.000082( 53) 6 0.000084( 92) 0 15 C 12 -0.000018( 14) 7 -0.000001( 54) 6 -0.000079( 93) 0 16 C 3 -0.000003( 15) 2 0.000028( 55) 1 0.000008( 94) 0 17 H 1 0.000052( 16) 2 0.000022( 56) 3 0.000022( 95) 0 18 H 2 -0.000003( 17) 1 -0.000005( 57) 6 0.000011( 96) 0 19 H 4 0.000003( 18) 3 -0.000006( 58) 2 -0.000018( 97) 0 20 H 5 -0.000038( 19) 4 -0.000026( 59) 3 -0.000012( 98) 0 21 H 7 0.000006( 20) 6 -0.000039( 60) 1 0.000014( 99) 0 22 H 9 -0.000002( 21) 8 0.000017( 61) 7 -0.000008( 100) 0 23 H 9 0.000011( 22) 8 -0.000048( 62) 7 -0.000096( 101) 0 24 H 9 -0.000008( 23) 8 0.000023( 63) 7 -0.000049( 102) 0 25 H 10 -0.000003( 24) 8 -0.000002( 64) 7 -0.000009( 103) 0 26 H 10 0.000004( 25) 8 0.000007( 65) 7 -0.000004( 104) 0 27 H 10 -0.000012( 26) 8 0.000012( 66) 7 -0.000011( 105) 0 28 H 11 0.000001( 27) 8 -0.000003( 67) 7 -0.000015( 106) 0 29 H 11 -0.000002( 28) 8 -0.000004( 68) 7 -0.000004( 107) 0 30 H 11 0.000005( 29) 8 -0.000005( 69) 7 0.000009( 108) 0 31 H 13 0.000000( 30) 12 0.000013( 70) 7 0.000005( 109) 0 32 H 13 -0.000007( 31) 12 -0.000006( 71) 7 0.000009( 110) 0 33 H 13 0.000000( 32) 12 -0.000010( 72) 7 0.000002( 111) 0 34 H 14 0.000001( 33) 12 0.000019( 73) 7 -0.000016( 112) 0 35 H 14 -0.000001( 34) 12 -0.000008( 74) 7 0.000004( 113) 0 36 H 14 -0.000007( 35) 12 0.000021( 75) 7 -0.000006( 114) 0 37 H 15 -0.000001( 36) 12 -0.000012( 76) 7 0.000063( 115) 0 38 H 15 0.000022( 37) 12 -0.000026( 77) 7 0.000025( 116) 0 39 H 15 -0.000001( 38) 12 0.000016( 78) 7 0.000008( 117) 0 40 H 16 -0.000003( 39) 3 -0.000006( 79) 2 0.000018( 118) 0 41 H 16 0.000005( 40) 3 0.000005( 80) 2 0.000019( 119) 0 42 H 16 -0.000001( 41) 3 -0.000001( 81) 2 0.000007( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.019053672 RMS 0.001740794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 8 out of a maximum of 130 on scan point 15 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 3 4 5 7 6 8 Trust test= 2.27D+00 RLast= 2.80D-02 DXMaxT set to 1.00D-01 Eigenvalues --- 0.00076 0.00244 0.00419 0.00664 0.00736 Eigenvalues --- 0.00945 0.01507 0.02280 0.03595 0.04138 Eigenvalues --- 0.05013 0.07134 0.07677 0.07753 0.07852 Eigenvalues --- 0.08021 0.08185 0.08225 0.08296 0.08518 Eigenvalues --- 0.09025 0.09185 0.09270 0.09365 0.09973 Eigenvalues --- 0.10457 0.10810 0.13035 0.13149 0.15971 Eigenvalues --- 0.17079 0.17770 0.17858 0.18325 0.18721 Eigenvalues --- 0.18842 0.19461 0.19650 0.19926 0.20147 Eigenvalues --- 0.20574 0.21141 0.21696 0.21822 0.22443 Eigenvalues --- 0.23084 0.24346 0.26408 0.28169 0.28640 Eigenvalues --- 0.29925 0.30143 0.30254 0.30677 0.31205 Eigenvalues --- 0.31479 0.31714 0.31981 0.32351 0.32572 Eigenvalues --- 0.33035 0.33129 0.33315 0.33687 0.33849 Eigenvalues --- 0.34029 0.34090 0.34218 0.34873 0.35096 Eigenvalues --- 0.35139 0.36001 0.36230 0.36408 0.37615 Eigenvalues --- 0.38100 0.38341 0.38371 0.38406 0.38424 Eigenvalues --- 0.38458 0.38504 0.38527 0.38584 0.38615 Eigenvalues --- 0.38676 0.38773 0.38995 0.39216 0.39289 Eigenvalues --- 0.39472 0.39604 0.39910 0.40319 0.40637 Eigenvalues --- 0.40815 0.41167 0.41247 0.41311 0.41611 Eigenvalues --- 0.42662 0.43847 0.44999 0.46977 0.47280 Eigenvalues --- 0.49226 0.50081 0.51845 0.54460 0.56270 Eigenvalues --- 0.59124 0.61776 0.67877 0.76296 0.83560 Eigenvalues --- 0.98466 2.14219 3.47428 24.156311000.00000 RFO step: Lambda=-2.54038491D-06. Quartic linear search produced a step of 0.34119. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57577 0.00005 -0.00001 -0.00007 -0.00008 2.57568 r2 2.54104 0.00002 0.00003 0.00002 0.00005 2.54109 r3 2.54601 -0.00003 -0.00004 0.00003 -0.00001 2.54601 r4 2.57199 -0.00006 0.00003 -0.00001 0.00002 2.57200 r5 2.65411 0.00004 0.00003 0.00008 0.00011 2.65422 r6 2.82726 0.00000 0.00011 -0.00036 -0.00024 2.82702 r7 3.65426 -0.00004 -0.00003 0.00011 0.00008 3.65434 r8 3.56633 0.00000 0.00001 -0.00005 -0.00004 3.56629 r9 3.55236 0.00001 0.00002 0.00007 0.00009 3.55245 r10 3.56179 -0.00001 -0.00003 0.00007 0.00005 3.56184 r11 3.69173 0.00001 -0.00008 -0.00006 -0.00015 3.69158 r12 3.54864 -0.00001 -0.00002 -0.00002 -0.00003 3.54861 r13 3.56100 0.00002 -0.00003 0.00010 0.00008 3.56108 r14 3.55494 -0.00002 0.00000 0.00000 0.00000 3.55494 r15 2.82451 0.00000 0.00001 -0.00004 -0.00003 2.82448 r16 2.01845 0.00005 -0.00002 0.00016 0.00014 2.01860 r17 2.01952 0.00000 0.00000 0.00000 0.00001 2.01953 r18 2.02118 0.00000 -0.00001 0.00000 0.00000 2.02118 r19 2.01602 -0.00004 -0.00001 -0.00006 -0.00007 2.01595 r20 2.07154 0.00001 -0.00002 -0.00005 -0.00006 2.07147 r21 2.05691 0.00000 -0.00001 -0.00002 -0.00003 2.05688 r22 2.05245 0.00001 0.00001 0.00001 0.00002 2.05247 r23 2.05679 -0.00001 0.00000 0.00001 0.00001 2.05680 r24 2.05712 0.00000 -0.00001 -0.00001 -0.00001 2.05710 r25 2.05671 0.00000 0.00000 -0.00001 -0.00002 2.05670 r26 2.04932 -0.00001 0.00001 0.00005 0.00006 2.04938 r27 2.05694 0.00000 0.00000 0.00003 0.00003 2.05697 r28 2.05409 0.00000 0.00002 -0.00002 -0.00001 2.05408 r29 2.05596 0.00000 0.00001 -0.00006 -0.00005 2.05591 r30 2.05726 0.00000 0.00000 -0.00001 -0.00002 2.05724 r31 2.05157 -0.00001 0.00001 0.00000 0.00002 2.05159 r32 2.05416 0.00000 -0.00001 0.00001 0.00000 2.05416 r33 2.05729 0.00000 0.00000 -0.00001 -0.00001 2.05728 r34 2.05661 0.00000 0.00000 0.00000 0.00000 2.05662 r35 2.05270 -0.00001 -0.00002 0.00005 0.00004 2.05273 r36 2.05521 0.00000 0.00001 0.00003 0.00003 2.05525 r37 2.05359 0.00002 0.00001 -0.00003 -0.00002 2.05357 r38 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 r39 2.03971 0.00000 0.00001 0.00002 0.00003 2.03974 r40 2.03951 0.00000 -0.00001 -0.00003 -0.00003 2.03948 r41 2.03655 0.00000 -0.00001 0.00002 0.00002 2.03657 a1 2.11940 0.00027 -0.00002 -0.00005 -0.00006 2.11934 a2 2.08561 0.00014 0.00001 -0.00002 -0.00001 2.08560 a3 2.12040 0.00002 0.00001 0.00009 0.00010 2.12051 a4 2.10901 0.00034 -0.00001 0.00008 0.00007 2.10908 a5 2.12121 -0.00045 -0.00001 -0.00115 -0.00115 2.12006 a6 2.04121 -0.00023 -0.00022 -0.00051 -0.00073 2.04048 a7 1.89791 -0.00012 -0.00016 -0.00091 -0.00107 1.89683 a8 1.87922 0.00000 0.00026 -0.00041 -0.00015 1.87907 a9 1.96294 -0.00007 -0.00013 0.00107 0.00094 1.96388 a10 1.89677 0.00007 0.00036 -0.00065 -0.00029 1.89649 a11 1.92069 0.00007 -0.00008 0.00010 0.00002 1.92072 a12 1.89974 0.00008 0.00021 -0.00057 -0.00035 1.89939 a13 1.91230 0.00000 -0.00014 0.00044 0.00030 1.91260 a14 2.11226 0.00003 -0.00009 -0.00003 -0.00012 2.11213 a15 2.07341 0.00002 0.00004 0.00008 0.00012 2.07353 a16 2.12479 0.00000 0.00004 0.00001 0.00005 2.12484 a17 2.03495 -0.00001 0.00002 -0.00004 -0.00003 2.03493 a18 2.07117 -0.00003 -0.00001 -0.00005 -0.00006 2.07111 a19 1.86043 -0.00004 -0.00024 0.00075 0.00051 1.86094 a20 1.90716 0.00002 0.00012 0.00036 0.00048 1.90764 a21 1.99283 -0.00005 -0.00019 -0.00013 -0.00032 1.99251 a22 1.94125 0.00002 0.00006 -0.00028 -0.00021 1.94104 a23 1.90778 0.00000 -0.00006 0.00003 -0.00003 1.90775 a24 1.94650 0.00001 0.00022 0.00040 0.00062 1.94712 a25 1.98366 0.00001 -0.00015 -0.00042 -0.00057 1.98309 a26 1.90830 0.00000 0.00012 -0.00059 -0.00047 1.90783 a27 1.96010 0.00000 -0.00009 0.00017 0.00008 1.96018 a28 1.98213 0.00000 -0.00006 0.00054 0.00048 1.98261 a29 1.89845 0.00001 0.00001 0.00031 0.00032 1.89877 a30 1.97638 -0.00001 -0.00015 0.00011 -0.00004 1.97635 a31 1.95921 -0.00001 0.00013 -0.00039 -0.00026 1.95896 a32 1.89948 0.00002 -0.00011 0.00041 0.00030 1.89978 a33 1.96406 -0.00001 0.00005 -0.00021 -0.00016 1.96390 a34 1.97273 0.00002 0.00008 -0.00017 -0.00008 1.97264 a35 1.95801 -0.00001 0.00027 -0.00109 -0.00082 1.95719 a36 1.96226 -0.00003 -0.00005 0.00033 0.00028 1.96254 a37 1.91632 0.00002 -0.00023 0.00071 0.00048 1.91680 a38 1.90413 -0.00001 0.00004 -0.00001 0.00003 1.90416 a39 1.90392 0.00001 -0.00001 -0.00006 -0.00006 1.90385 a40 1.89925 0.00000 -0.00003 0.00007 0.00005 1.89930 d1 -0.00561 -0.00011 0.00000 -0.00011 -0.00010 -0.00571 d2 0.00897 -0.00007 -0.00002 0.00000 -0.00001 0.00896 d3 -0.01877 -0.00011 0.00016 -0.00059 -0.00043 -0.01920 d4 3.06546 -0.00003 0.00000 0.00051 0.00051 3.06597 d6 5.66219 -0.00001 -0.00090 -0.00047 -0.00136 5.66083 d7 3.63074 0.00004 -0.00097 -0.00052 -0.00149 3.62925 d8 1.50543 -0.00001 -0.00109 -0.00017 -0.00125 1.50418 d10 3.19815 -0.00001 0.00052 0.00179 0.00231 3.20046 d11 1.12374 0.00008 0.00050 0.00196 0.00246 1.12620 d12 5.32490 -0.00008 0.00037 0.00204 0.00241 5.32731 d13 3.13490 0.00001 -0.00029 -0.00086 -0.00115 3.13375 d14 3.14248 0.00002 -0.00008 -0.00002 -0.00010 3.14238 d15 3.12780 0.00001 0.00008 -0.00007 0.00001 3.12780 d16 3.15479 -0.00002 0.00003 -0.00012 -0.00010 3.15469 d17 3.15733 -0.00001 0.00005 -0.00001 0.00004 3.15738 d18 6.85371 0.00001 -0.00018 0.00126 0.00107 6.85478 d19 3.30748 -0.00001 0.00024 -0.00105 -0.00081 3.30667 d20 1.21695 -0.00010 0.00033 -0.00149 -0.00116 1.21579 d21 5.36656 -0.00005 0.00040 -0.00097 -0.00057 5.36600 d22 3.01875 -0.00001 -0.00383 -0.00696 -0.01079 3.00795 d23 0.95758 0.00000 -0.00392 -0.00722 -0.01114 0.94644 d24 5.10776 -0.00001 -0.00397 -0.00726 -0.01123 5.09653 d25 3.12515 -0.00002 0.00030 -0.00227 -0.00197 3.12318 d26 1.05432 0.00000 0.00027 -0.00188 -0.00161 1.05271 d27 5.20559 0.00001 0.00037 -0.00248 -0.00212 5.20347 d28 3.19214 0.00001 0.00071 0.00136 0.00207 3.19421 d29 1.11577 0.00001 0.00082 0.00099 0.00181 1.11758 d30 5.25824 0.00000 0.00084 0.00129 0.00213 5.26037 d31 2.97819 -0.00002 0.00009 -0.00133 -0.00124 2.97695 d32 0.91475 0.00000 0.00009 -0.00141 -0.00131 0.91344 d33 5.04694 -0.00001 -0.00008 -0.00099 -0.00107 5.04588 d34 1.07984 0.00006 0.00074 0.00479 0.00553 1.08538 d35 -1.04742 0.00002 0.00060 0.00551 0.00611 -1.04131 d36 3.15513 0.00001 0.00083 0.00448 0.00531 3.16044 d37 -2.03232 0.00002 0.00346 0.01252 0.01598 -2.01634 d38 2.14102 0.00002 0.00348 0.01262 0.01610 2.15713 d39 0.05544 0.00001 0.00355 0.01287 0.01642 0.07186 d5 8.85884 0.00005 -0.00041 0.00118 0.00077 8.85960 d9 4.97419 -0.01905 0.00000 0.00000 0.00000 4.97419 Item Value Threshold Converged? Maximum Force 0.000453 0.002500 YES RMS Force 0.000071 0.001667 YES Maximum Displacement 0.016420 0.010000 NO RMS Displacement 0.003305 0.006667 YES Predicted change in Energy=-1.074806D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.362993( 1) 3 3 N 2 1.344686( 2) 1 121.429( 42) 4 4 C 3 1.347288( 3) 2 119.496( 43) 1 -0.327( 82) 0 5 5 C 4 1.361045( 4) 3 121.496( 44) 2 0.513( 83) 0 6 6 C 1 1.404553( 5) 2 120.841( 45) 3 -1.100( 84) 0 7 7 C 6 1.495994( 6) 1 121.470( 46) 2 175.667( 85) 0 8 8 Si 7 1.933794( 7) 6 116.911( 47) 1 507.618( 86) 0 9 9 C 8 1.887200( 8) 7 108.680( 48) 6 324.342( 87) 0 10 10 C 8 1.879874( 9) 7 107.663( 49) 6 207.941( 88) 0 11 11 C 8 1.884844( 10) 7 112.522( 50) 6 86.183( 89) 0 12 12 Si 7 1.953498( 11) 6 108.661( 51) 1 285.000( 90) 0 13 13 C 12 1.877841( 12) 7 110.049( 52) 6 183.373( 91) 0 14 14 C 12 1.884441( 13) 7 108.827( 53) 6 64.526( 92) 0 15 15 C 12 1.881192( 14) 7 109.584( 54) 6 305.232( 93) 0 16 16 C 3 1.494652( 15) 2 121.016( 55) 1 179.551( 94) 0 17 17 H 1 1.068195( 16) 2 118.805( 56) 3 180.045( 95) 0 18 18 H 2 1.068688( 17) 1 121.744( 57) 6 179.210( 96) 0 19 19 H 4 1.069562( 18) 3 116.593( 58) 2 180.750( 97) 0 20 20 H 5 1.066794( 19) 4 118.666( 59) 3 180.904( 98) 0 21 21 H 7 1.096176( 20) 6 106.624( 60) 1 392.750( 99) 0 22 22 H 9 1.088452( 21) 8 109.300( 61) 7 189.458(100) 0 23 23 H 9 1.086120( 22) 8 114.162( 62) 7 69.660(101) 0 24 24 H 9 1.088412( 23) 8 111.213( 63) 7 307.449(102) 0 25 25 H 10 1.088571( 24) 8 109.306( 64) 7 172.343(103) 0 26 26 H 10 1.088357( 25) 8 111.562( 65) 7 54.227(104) 0 27 27 H 10 1.084485( 26) 8 113.623( 66) 7 292.010(105) 0 28 28 H 11 1.088500( 27) 8 109.311( 67) 7 178.945(106) 0 29 29 H 11 1.086972( 28) 8 112.310( 68) 7 60.316(107) 0 30 30 H 11 1.087939( 29) 8 113.595( 69) 7 298.137(108) 0 31 31 H 13 1.088647( 30) 12 108.792( 70) 7 183.015(109) 0 32 32 H 13 1.085653( 31) 12 113.236( 71) 7 64.033(110) 0 33 33 H 13 1.087014( 32) 12 112.240( 72) 7 301.397(111) 0 34 34 H 14 1.088666( 33) 12 108.850( 73) 7 170.567(112) 0 35 35 H 14 1.088314( 34) 12 112.523( 74) 7 52.336(113) 0 36 36 H 14 1.086259( 35) 12 113.024( 75) 7 289.107(114) 0 37 37 H 15 1.087591( 36) 12 112.139( 76) 7 62.188(115) 0 38 38 H 15 1.086702( 37) 12 112.445( 77) 7 -59.663(116) 0 39 39 H 15 1.088355( 38) 12 109.825( 78) 7 181.080(117) 0 40 40 H 16 1.079384( 39) 3 109.100( 79) 2 -115.528(118) 0 41 41 H 16 1.079244( 40) 3 109.083( 80) 2 123.594(119) 0 42 42 H 16 1.077706( 41) 3 108.822( 81) 2 4.117(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.362993 3 7 0 1.147403 0.000000 2.064168 4 6 0 2.324902 -0.006693 1.409464 5 6 0 2.382437 -0.003092 0.049640 6 6 0 1.205714 0.023156 -0.720061 7 6 0 1.225855 -0.072878 -2.212833 8 14 0 2.637852 0.876321 -3.131987 9 6 0 2.987518 2.483557 -2.206757 10 6 0 2.002011 1.327871 -4.842465 11 6 0 4.219872 -0.139070 -3.269215 12 14 0 0.859556 -1.922054 -2.725210 13 6 0 0.977006 -2.108689 -4.590059 14 6 0 -0.890678 -2.366967 -2.186836 15 6 0 2.079639 -3.067814 -1.866423 16 6 0 1.136659 0.010044 3.558748 17 1 0 -0.936025 0.000738 -0.514681 18 1 0 -0.908803 -0.004920 1.925262 19 1 0 3.208049 -0.018911 2.012675 20 1 0 3.339022 -0.023481 -0.422141 21 1 0 0.315359 0.421271 -2.571185 22 1 0 3.656714 3.102683 -2.801390 23 1 0 3.459050 2.345386 -1.238137 24 1 0 2.074752 3.056223 -2.053292 25 1 0 2.722422 1.979486 -5.333784 26 1 0 1.063056 1.875559 -4.788422 27 1 0 1.850977 0.471194 -5.490077 28 1 0 4.970420 0.435138 -3.809395 29 1 0 4.069920 -1.064263 -3.819707 30 1 0 4.655086 -0.399417 -2.306708 31 1 0 0.717278 -3.131599 -4.857170 32 1 0 1.973561 -1.920394 -4.977442 33 1 0 0.283744 -1.455167 -5.113411 34 1 0 -1.156155 -3.331634 -2.615943 35 1 0 -1.630152 -1.650643 -2.539663 36 1 0 -0.992364 -2.462930 -1.109613 37 1 0 1.987696 -3.026963 -0.783496 38 1 0 3.111324 -2.842989 -2.123332 39 1 0 1.891222 -4.097582 -2.164070 40 1 0 1.577418 0.931005 3.908939 41 1 0 1.694969 -0.839423 3.921326 42 1 0 0.116450 -0.056745 3.899574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362993 0.000000 3 N 2.361636 1.344686 0.000000 4 C 2.718786 2.325376 1.347288 0.000000 5 C 2.382956 2.720462 2.362973 1.361045 0.000000 6 C 1.404553 2.406947 2.784936 2.405898 1.406345 7 C 2.530743 3.780815 4.278342 3.785937 2.541916 8 Si 4.187547 5.284983 5.476259 4.637071 3.310794 9 C 4.468008 5.276025 5.272085 4.440435 3.411872 10 C 5.405623 6.654247 7.084856 6.400932 5.084179 11 C 5.339890 6.267695 6.156653 5.049601 3.795979 12 Si 3.443821 4.598536 5.168684 4.786583 3.701537 13 C 5.144876 6.390613 6.982431 6.498421 5.285412 14 C 3.343365 4.358569 5.275163 5.370681 4.615519 15 C 4.149688 4.915842 5.072484 4.490217 3.627052 16 C 3.735877 2.472536 1.494652 2.455936 3.723704 17 H 1.068195 2.098047 3.315289 3.786295 3.366105 18 H 2.128986 1.068688 2.060899 3.274584 3.788169 19 H 3.787189 3.273228 2.061376 1.069562 2.129646 20 H 3.365684 3.786334 3.314435 2.093681 1.066794 21 H 2.624483 3.969216 4.728241 4.479618 3.364761 22 H 5.553916 6.351400 6.292610 5.401225 4.404315 23 H 4.358767 4.922575 4.663665 3.718651 2.886662 24 H 4.226239 5.031510 5.210945 4.629763 3.725104 25 H 6.307075 7.495116 7.818487 7.040903 5.746952 26 H 5.251361 6.518260 7.105127 6.599160 5.355086 27 H 5.812838 7.114261 7.601557 6.932290 5.585326 28 H 6.277413 7.186655 7.021648 5.867748 4.667103 29 H 5.682171 6.675124 6.655355 5.613178 4.352646 30 H 5.210591 5.941049 5.618534 4.403853 3.297632 31 H 5.823530 7.000844 7.608997 7.184719 6.052858 32 H 5.688390 6.912595 7.345388 6.676695 5.395811 33 H 5.324001 6.643931 7.374351 6.986579 5.759351 34 H 4.390858 5.316805 6.189476 6.275100 5.541314 35 H 3.439754 4.540125 5.624473 5.825858 5.051711 36 H 2.877856 3.628304 4.551650 4.835607 4.334046 37 H 3.705038 4.209615 4.240022 3.747641 3.161287 38 H 4.719265 5.469679 5.429064 4.598226 3.649397 39 H 5.005007 5.727746 5.934766 5.449183 4.680454 40 H 4.316806 3.136376 2.110654 2.772253 4.051516 41 H 4.353659 3.181606 2.110330 2.720240 4.020201 42 H 3.901725 2.539886 2.105896 3.328725 4.467613 6 7 8 9 10 6 C 0.000000 7 C 1.495994 0.000000 8 Si 2.931945 1.933794 0.000000 9 C 3.382110 3.104650 1.887200 0.000000 10 C 4.396657 3.078877 1.879874 3.042004 0.000000 11 C 3.950905 3.175604 1.884844 3.086371 3.089650 12 Si 2.815012 1.953498 3.340465 4.920002 4.043511 13 C 4.424246 3.139690 3.714117 5.550766 3.595036 14 C 3.501282 3.121415 4.884952 6.210345 5.391832 15 C 3.410570 3.133462 4.179647 5.635405 5.308945 16 C 4.279385 5.772866 6.911581 6.541024 8.547858 17 H 2.151680 2.750066 4.515477 4.941832 5.396578 18 H 3.386695 4.656738 6.239481 6.200598 7.486742 19 H 3.388062 4.667647 5.253010 4.910661 7.089520 20 H 2.154516 2.770288 2.940161 3.097361 4.811758 21 H 2.092340 1.096176 2.432190 3.395036 2.970764 22 H 4.452283 4.042235 2.470640 1.088452 3.170802 23 H 3.276993 3.432957 2.533611 1.086120 4.018641 24 H 3.425233 3.246129 2.496525 1.088412 3.282069 25 H 5.235845 4.023959 2.464149 3.178468 1.088571 26 H 4.472506 3.233662 2.494442 3.276921 1.088357 27 H 4.834269 3.380402 2.518708 4.015161 1.084485 28 H 4.887405 4.102299 2.468683 3.270530 3.267362 29 H 4.358207 3.413736 2.507916 4.044777 3.323339 30 H 3.820234 3.446022 2.525435 3.332012 4.056155 31 H 5.225583 4.075161 4.767419 6.611252 4.640865 32 H 4.742602 3.408143 3.415934 5.300904 3.251193 33 H 4.726203 3.348379 3.860531 5.592189 3.281944 34 H 4.519669 4.056594 5.689260 7.152196 6.053297 35 H 3.762272 3.279167 4.995223 6.206876 5.231353 36 H 3.341246 3.442374 5.330954 6.442897 6.104969 37 H 3.149405 3.368980 4.601494 5.778508 5.953152 38 H 3.716895 3.352092 3.882632 5.328637 5.101013 39 H 4.419906 4.079624 5.121917 6.671962 6.051579 40 H 4.731806 6.213491 7.120544 6.465334 8.770682 41 H 4.746144 6.199642 7.319975 7.089872 9.033021 42 H 4.746989 6.212291 7.528010 7.209954 9.049627 11 12 13 14 15 11 C 0.000000 12 Si 3.842745 0.000000 13 C 4.017487 1.877841 0.000000 14 C 5.679154 1.884441 3.054576 0.000000 15 C 3.889210 1.881192 3.090940 3.068654 0.000000 16 C 7.493297 6.580115 8.421257 6.540031 6.308320 17 H 5.847245 3.436230 4.971727 2.898997 4.509705 18 H 7.300951 5.331921 7.101515 4.742250 5.717427 19 H 5.379274 5.620047 7.276044 6.320508 5.061277 20 H 2.982463 3.880266 5.224821 5.147470 3.597216 21 H 4.005802 2.410611 3.303683 3.062110 3.972793 22 H 3.323398 5.751337 6.126873 7.139575 6.437108 23 H 3.297977 5.213425 6.102024 6.482780 5.621410 24 H 4.036075 5.168308 5.858032 6.182442 6.126888 25 H 3.315582 5.049449 4.506969 6.469113 6.157190 26 H 4.041313 4.326676 3.990111 5.346434 5.831677 27 H 3.303985 3.788805 2.868737 5.146187 5.070279 28 H 1.088500 4.861174 4.798734 6.696041 4.939881 29 H 1.086972 3.498595 3.354159 5.382457 3.433767 30 H 1.087939 4.110914 4.654414 5.885671 3.734584 31 H 4.872883 2.455299 1.088647 3.209497 3.287045 32 H 3.337225 2.512679 1.085653 4.023777 3.317569 33 H 4.541615 2.500608 1.087014 3.282604 4.045837 34 H 6.286564 2.462102 3.153269 1.088666 3.331928 35 H 6.086039 2.511322 3.348313 1.088314 4.027924 36 H 6.101771 2.516409 4.014650 1.086259 3.221156 37 H 4.416032 2.502754 4.044088 3.269556 1.087591 38 H 3.138965 2.506160 3.343539 4.030714 1.086702 39 H 4.723745 2.472273 3.267554 3.276357 1.088355 40 H 7.723569 7.257217 9.046170 7.357077 7.042555 41 H 7.653071 6.785753 8.635402 6.806511 6.213834 42 H 8.260531 6.922380 8.776383 6.587550 6.794657 16 17 18 19 20 16 C 0.000000 17 H 4.570441 0.000000 18 H 2.617712 2.440101 0.000000 19 H 2.584925 4.853995 4.117804 0.000000 20 H 4.549616 4.276117 4.853315 2.438341 0.000000 21 H 6.198364 2.443771 4.679556 5.438124 3.736139 22 H 7.507759 5.995361 7.269277 5.755074 3.941402 23 H 5.818714 5.033632 5.882957 4.027491 2.508344 24 H 6.454007 4.557202 5.839613 5.222346 3.707237 25 H 9.245023 6.365801 8.355681 7.628885 5.340066 26 H 8.553409 5.077021 7.245549 7.378681 5.277385 27 H 9.088682 5.722174 7.926558 7.640232 5.304994 28 H 8.316727 6.777162 8.224670 6.099886 3.787516 29 H 8.012475 6.092364 7.675582 5.987676 3.627795 30 H 6.852047 5.884896 7.001575 4.571189 2.329150 31 H 8.992968 5.603762 7.643405 7.942766 6.016928 32 H 8.791674 5.663274 7.721683 7.348560 5.119915 33 H 8.836325 4.975521 7.284799 7.835527 5.778621 34 H 7.385839 3.945689 5.634780 7.172483 5.996938 35 H 6.899546 2.703594 4.812930 6.840652 5.641299 36 H 5.695782 2.535109 3.906310 5.776277 5.018410 37 H 5.366820 4.217508 4.985962 4.284415 3.313242 38 H 6.657712 5.201497 6.372375 5.009125 3.300837 39 H 7.084674 5.245001 6.427492 5.984546 4.661410 40 H 1.079384 5.172157 3.315452 2.675278 4.772059 41 H 1.079244 5.225529 3.385306 2.570136 4.715335 42 H 1.077706 4.538354 2.225250 3.622127 5.391039 21 22 23 24 25 21 H 0.000000 22 H 4.290411 0.000000 23 H 3.919443 1.748236 0.000000 24 H 3.210397 1.750547 1.756714 0.000000 25 H 3.981701 2.923609 4.177418 3.512900 0.000000 26 H 2.755022 3.490157 4.308834 3.146178 1.749776 27 H 3.298568 4.173064 4.917061 4.306268 1.748939 28 H 4.816944 3.139697 3.541843 4.282391 3.124463 29 H 4.226387 4.309425 4.320113 4.907068 3.656854 30 H 4.424557 3.675073 3.179039 4.320160 4.307848 31 H 4.243837 7.192551 7.114216 6.927741 5.510984 32 H 3.744743 5.727086 5.863954 5.773007 3.987084 33 H 3.159894 6.123428 6.288443 5.738003 4.218122 34 H 4.031334 8.037322 7.444933 7.180533 7.116039 35 H 2.842329 7.114321 6.600166 6.009780 6.319007 36 H 3.487829 7.446616 6.553741 6.384260 7.167867 37 H 4.228813 6.665590 5.588714 6.214910 6.805107 38 H 4.321271 6.009012 5.274820 5.989999 5.806420 39 H 4.803032 7.440898 6.695318 7.157016 6.904255 40 H 6.621527 7.353106 5.659807 6.349180 9.372207 41 H 6.756135 8.036389 6.314670 7.142573 9.729283 42 H 6.491439 8.210869 6.583258 6.997294 9.807763 26 27 28 29 30 26 H 0.000000 27 H 1.756526 0.000000 28 H 4.277944 3.543574 0.000000 29 H 4.315344 3.173558 1.749060 0.000000 30 H 4.923119 4.330684 1.747566 1.753171 0.000000 31 H 5.019554 3.829617 5.648775 4.073133 5.429181 32 H 3.908198 2.448983 3.986732 2.543232 4.078819 33 H 3.436086 2.511766 5.219065 4.020149 5.301020 34 H 6.062955 5.636044 7.290255 5.822532 6.516444 35 H 4.974374 5.032435 7.037773 5.871386 6.412803 36 H 6.048213 5.990171 7.158381 5.909958 6.130645 37 H 6.397587 5.865808 5.480772 4.172102 4.042171 38 H 5.793342 4.889505 4.128579 2.638269 2.896183 39 H 6.576587 5.651341 5.721373 4.085203 4.619060 40 H 8.763609 9.414232 8.445770 8.362155 7.062317 41 H 9.144952 9.503503 8.492181 8.100280 6.909725 42 H 8.950482 9.563098 9.123112 8.731112 7.696400 31 32 33 34 35 31 H 0.000000 32 H 1.749208 0.000000 33 H 1.750438 1.757955 0.000000 34 H 2.927945 4.166941 3.439736 0.000000 35 H 3.615867 4.359161 3.213314 1.748205 0.000000 36 H 4.173030 4.904198 4.321393 1.746569 1.763980 37 H 4.268458 4.337497 4.911431 3.651641 4.250553 38 H 3.645356 3.208057 4.343020 4.323519 4.906792 39 H 3.092581 3.558369 4.273751 3.174488 4.304492 40 H 9.699961 9.341048 9.421794 8.259334 7.651004 41 H 9.125346 8.968511 9.164996 7.554860 7.311558 42 H 9.300338 9.258696 9.122360 7.402458 6.859657 36 37 38 39 40 36 H 0.000000 37 H 3.050449 0.000000 38 H 4.244093 1.758280 0.000000 39 H 3.478367 1.749719 1.750517 0.000000 40 H 6.580914 6.152461 7.279024 7.890918 0.000000 41 H 5.930251 5.196765 6.523667 6.905517 1.774369 42 H 5.666670 5.852769 7.280647 7.499731 1.763565 41 42 41 H 0.000000 42 H 1.762038 0.000000 Interatomic angles: C1-C2-N3=121.429 C2-N3-C4=119.496 N3-C4-C5=121.496 C2-C1-C6=120.8413 C1-C6-C7=121.4703 C6-C7-Si8=116.9112 C7-Si8-C9=108.6805 C7-Si8-C10=107.6628 C9-Si8-C10=107.7094 C7-Si8-C11=112.5219 C9-Si8-C11=109.8145 C10-Si8-C11=110.3069 C6-C7-Si12=108.6607 Si8-C7-Si12=118.4819 C7-Si12-C13=110.0491 C7-Si12-C14=108.8269 C13-Si12-C14=108.5628 C7-Si12-C15=109.5838 C13-Si12-C15=110.6254 C14-Si12-C15=109.157 C2-N3-C16=121.0163 C4-N3-C16=119.4876 C2-C1-H17=118.8046 C6-C1-H17=120.3442 C1-C2-H18=121.7443 N3-C2-H18=116.826 N3-C4-H19=116.5927 C5-C4-H19=121.9108 C4-C5-H20=118.6658 C6-C7-H21=106.6237 Si8-C7-H21=103.2872 Si12-C7-H21=100.6745 Si8-C9-H22=109.2996 Si8-C9-H23=114.1624 H22-C9-H23=107.0168 Si8-C9-H24=111.2132 H22-C9-H24=107.0584 H23-C9-H24=107.7744 Si8-C10-H25=109.306 Si8-C10-H26=111.5615 H25-C10-H26=106.9856 Si8-C10-H27=113.6226 H25-C10-H27=107.1874 H26-C10-H27=107.8797 Si8-C11-H28=109.3107 Si8-C11-H29=112.3099 H28-C11-H29=107.0258 Si8-C11-H30=113.5949 H28-C11-H30=106.8249 H29-C11-H30=107.431 Si12-C13-H31=108.7916 Si12-C13-H32=113.2364 H31-C13-H32=107.1225 Si12-C13-H33=112.2399 H31-C13-H33=107.1345 H32-C13-H33=108.0206 Si12-C14-H34=108.8496 Si12-C14-H35=112.5232 H34-C14-H35=106.8431 Si12-C14-H36=113.0242 H34-C14-H36=106.8443 H35-C14-H36=108.4237 Si12-C15-H37=112.1387 Si12-C15-H38=112.4453 H37-C15-H38=107.9319 Si12-C15-H39=109.8248 H37-C15-H39=107.0505 H38-C15-H39=107.1846 N3-C16-H40=109.1001 N3-C16-H41=109.0826 H40-C16-H41=110.5689 N3-C16-H42=108.8217 H40-C16-H42=109.6839 H41-C16-H42=109.5537 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.738287 0.535388 -1.218778 2 6 0 3.081085 0.457956 -0.998215 3 7 0 3.583189 -0.248381 0.029968 4 6 0 2.744229 -0.889735 0.866625 5 6 0 1.395267 -0.848829 0.690348 6 6 0 0.831753 -0.142882 -0.387565 7 6 0 -0.646892 0.008204 -0.557218 8 14 0 -1.738384 -1.530532 -0.132371 9 6 0 -0.806075 -3.091292 -0.638683 10 6 0 -3.296964 -1.430674 -1.178689 11 6 0 -2.183189 -1.617195 1.697185 12 14 0 -1.181515 1.751628 0.143360 13 6 0 -3.047137 1.940895 0.043766 14 6 0 -0.384976 3.098988 -0.906051 15 6 0 -0.591895 1.924482 1.921379 16 6 0 5.057880 -0.335203 0.257417 17 1 0 1.385189 1.107745 -2.048699 18 1 0 3.784228 0.957913 -1.628870 19 1 0 3.192680 -1.427085 1.675395 20 1 0 0.772180 -1.361131 1.388458 21 1 0 -0.826140 0.156199 -1.628464 22 1 0 -1.471784 -3.948967 -0.561513 23 1 0 0.063923 -3.308028 -0.025668 24 1 0 -0.476892 -3.034812 -1.674582 25 1 0 -3.867729 -2.350348 -1.062868 26 1 0 -3.062640 -1.333051 -2.237029 27 1 0 -3.951873 -0.610524 -0.905637 28 1 0 -2.810818 -2.488745 1.874146 29 1 0 -2.745932 -0.747556 2.026665 30 1 0 -1.319192 -1.713279 2.351317 31 1 0 -3.317405 2.937548 0.388424 32 1 0 -3.583485 1.231128 0.666025 33 1 0 -3.416900 1.842665 -0.973694 34 1 0 -0.811058 4.060891 -0.626065 35 1 0 -0.576083 2.966919 -1.969283 36 1 0 0.688333 3.174781 -0.756982 37 1 0 0.492096 1.883198 1.999564 38 1 0 -1.003699 1.157235 2.571510 39 1 0 -0.904307 2.887016 2.321933 40 1 0 5.375263 -1.358949 0.129818 41 1 0 5.281899 0.009660 1.255241 42 1 0 5.558168 0.292285 -0.461901 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5603044 0.3081200 0.2413998 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1427.5380116829 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -1133.67654960 A.U. after 8 cycles Convg = 0.8225D-08 -V/T = 2.0050 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000502703 0.008401846 -0.000542533 2 6 -0.000014309 -0.000018656 0.000004439 3 7 -0.000003563 -0.000051381 -0.000009881 4 6 -0.000014372 -0.000007937 0.000027913 5 6 -0.000032293 0.000051640 -0.000049310 6 6 0.002967265 -0.012864004 0.000979905 7 6 -0.007587199 0.005509361 -0.000568776 8 14 -0.000047577 -0.000000969 -0.000030971 9 6 0.000006667 0.000017833 -0.000011688 10 6 0.000004357 0.000008514 -0.000005207 11 6 -0.000012650 -0.000001458 0.000018042 12 14 0.005269928 -0.001117728 0.000102239 13 6 -0.000021755 0.000031583 -0.000011848 14 6 -0.000005830 -0.000032548 0.000005103 15 6 -0.000007638 0.000070186 0.000065616 16 6 0.000019623 0.000018142 0.000003638 17 1 0.000010919 0.000016952 0.000014616 18 1 0.000003028 0.000010700 0.000000878 19 1 0.000001314 -0.000007576 0.000000718 20 1 -0.000000476 0.000000176 -0.000001677 21 1 -0.000013557 -0.000028366 0.000063027 22 1 0.000008472 -0.000000731 0.000011254 23 1 -0.000028692 -0.000010327 0.000013044 24 1 0.000017518 0.000022085 -0.000026907 25 1 0.000001206 -0.000005434 -0.000005064 26 1 0.000001858 0.000007767 -0.000001555 27 1 -0.000008555 0.000006432 0.000003646 28 1 0.000001700 -0.000006439 -0.000005920 29 1 -0.000013289 -0.000004343 0.000003415 30 1 -0.000013196 -0.000001888 0.000029654 31 1 0.000004417 -0.000000777 0.000008903 32 1 -0.000001957 -0.000003866 0.000009107 33 1 -0.000000776 0.000000571 -0.000016009 34 1 0.000000581 0.000004249 -0.000001682 35 1 -0.000000618 -0.000002052 -0.000005811 36 1 -0.000011440 -0.000009613 -0.000022084 37 1 -0.000001583 -0.000045470 0.000006842 38 1 0.000028669 0.000011113 -0.000038647 39 1 -0.000000888 0.000028096 -0.000015276 40 1 -0.000007842 0.000006808 0.000004293 41 1 0.000001764 0.000002177 -0.000000813 42 1 0.000003470 -0.000004671 -0.000004635 ------------------------------------------------------------------- Cartesian Forces: Max 0.012864004 RMS 0.001698983 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000024( 1) 3 N 2 -0.000043( 2) 1 -0.000256( 42) 4 C 3 -0.000029( 3) 2 -0.000200( 43) 1 0.000198( 82) 0 5 C 4 0.000050( 4) 3 -0.000094( 44) 2 0.000113( 83) 0 6 C 1 0.000038( 5) 2 -0.000161( 45) 3 0.000093( 84) 0 7 C 6 0.000108( 6) 1 0.000079( 46) 2 -0.000073( 85) 0 8 Si 7 -0.000041( 7) 6 0.000017( 47) 1 0.000066( 86) 0 9 C 8 0.000018( 8) 7 0.000060( 48) 6 -0.000093( 87) 0 10 C 8 0.000012( 9) 7 0.000027( 49) 6 0.000060( 88) 0 11 C 8 -0.000027( 10) 7 -0.000232( 50) 6 -0.000092( 89) 0 12 Si 7 0.000002( 11) 6 0.000350( 51) 1 -0.019051( 90) 0 13 C 12 0.000006( 12) 7 -0.000054( 52) 6 -0.000049( 91) 0 14 C 12 0.000019( 13) 7 0.000177( 53) 6 0.000081( 92) 0 15 C 12 -0.000018( 14) 7 -0.000156( 54) 6 -0.000087( 93) 0 16 C 3 0.000003( 15) 2 0.000034( 55) 1 -0.000031( 94) 0 17 H 1 -0.000017( 16) 2 -0.000015( 56) 3 0.000030( 95) 0 18 H 2 -0.000002( 17) 1 0.000005( 57) 6 -0.000018( 96) 0 19 H 4 0.000002( 18) 3 0.000000( 58) 2 0.000014( 97) 0 20 H 5 0.000000( 19) 4 0.000003( 59) 3 0.000000( 98) 0 21 H 7 -0.000022( 20) 6 -0.000119( 60) 1 -0.000068( 99) 0 22 H 9 -0.000001( 21) 8 0.000015( 61) 7 -0.000023( 100) 0 23 H 9 0.000000( 22) 8 -0.000018( 62) 7 -0.000060( 101) 0 24 H 9 -0.000007( 23) 8 0.000025( 63) 7 -0.000070( 102) 0 25 H 10 0.000000( 24) 8 0.000006( 64) 7 0.000013( 103) 0 26 H 10 0.000002( 25) 8 0.000004( 65) 7 0.000014( 104) 0 27 H 10 -0.000006( 26) 8 0.000008( 66) 7 0.000016( 105) 0 28 H 11 0.000001( 27) 8 0.000011( 67) 7 -0.000014( 106) 0 29 H 11 0.000004( 28) 8 -0.000023( 68) 7 -0.000015( 107) 0 30 H 11 0.000021( 29) 8 -0.000047( 69) 7 0.000017( 108) 0 31 H 13 -0.000003( 30) 12 -0.000017( 70) 7 -0.000010( 109) 0 32 H 13 -0.000006( 31) 12 -0.000015( 71) 7 0.000008( 110) 0 33 H 13 0.000009( 32) 12 0.000028( 72) 7 0.000001( 111) 0 34 H 14 -0.000003( 33) 12 -0.000002( 73) 7 -0.000006( 112) 0 35 H 14 0.000001( 34) 12 -0.000002( 74) 7 0.000011( 113) 0 36 H 14 -0.000020( 35) 12 0.000032( 75) 7 -0.000015( 114) 0 37 H 15 0.000005( 36) 12 0.000062( 76) 7 0.000066( 115) 0 38 H 15 0.000039( 37) 12 -0.000046( 77) 7 -0.000040( 116) 0 39 H 15 -0.000022( 38) 12 -0.000037( 78) 7 0.000027( 117) 0 40 H 16 0.000004( 39) 3 0.000007( 79) 2 0.000019( 118) 0 41 H 16 -0.000001( 40) 3 -0.000001( 80) 2 0.000005( 119) 0 42 H 16 -0.000004( 41) 3 -0.000007( 81) 2 0.000009( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.019051096 RMS 0.001740496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 9 out of a maximum of 130 on scan point 15 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 3 4 5 7 6 8 9 Trust test= 9.82D-01 RLast= 3.62D-02 DXMaxT set to 1.09D-01 Eigenvalues --- 0.00100 0.00210 0.00404 0.00654 0.00728 Eigenvalues --- 0.00920 0.01403 0.02307 0.03597 0.04140 Eigenvalues --- 0.05023 0.07147 0.07675 0.07753 0.07849 Eigenvalues --- 0.08023 0.08189 0.08226 0.08297 0.08526 Eigenvalues --- 0.09027 0.09185 0.09276 0.09367 0.09958 Eigenvalues --- 0.10457 0.10810 0.13045 0.13147 0.15955 Eigenvalues --- 0.17079 0.17769 0.17858 0.18325 0.18721 Eigenvalues --- 0.18844 0.19465 0.19651 0.19925 0.20147 Eigenvalues --- 0.20571 0.21145 0.21706 0.21829 0.22440 Eigenvalues --- 0.23081 0.24348 0.26404 0.28175 0.28651 Eigenvalues --- 0.29925 0.30143 0.30253 0.30677 0.31206 Eigenvalues --- 0.31482 0.31713 0.31981 0.32355 0.32573 Eigenvalues --- 0.33036 0.33127 0.33316 0.33687 0.33851 Eigenvalues --- 0.34026 0.34102 0.34219 0.34885 0.35096 Eigenvalues --- 0.35139 0.36001 0.36233 0.36407 0.37615 Eigenvalues --- 0.38100 0.38341 0.38371 0.38406 0.38425 Eigenvalues --- 0.38459 0.38504 0.38527 0.38584 0.38615 Eigenvalues --- 0.38677 0.38775 0.38995 0.39220 0.39289 Eigenvalues --- 0.39472 0.39612 0.39912 0.40323 0.40638 Eigenvalues --- 0.40815 0.41167 0.41247 0.41311 0.41611 Eigenvalues --- 0.42667 0.43863 0.45014 0.47010 0.47284 Eigenvalues --- 0.49228 0.50081 0.51846 0.54433 0.56271 Eigenvalues --- 0.59148 0.61778 0.67877 0.76261 0.83496 Eigenvalues --- 0.98480 2.14229 3.47435 24.156351000.00000 RFO step: Lambda=-2.39290764D-06. Quartic linear search produced a step of -0.14061. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57568 -0.00002 0.00001 0.00002 0.00003 2.57571 r2 2.54109 -0.00004 -0.00001 0.00005 0.00004 2.54113 r3 2.54601 -0.00003 0.00000 -0.00010 -0.00010 2.54591 r4 2.57200 0.00005 0.00000 0.00010 0.00010 2.57210 r5 2.65422 0.00004 -0.00002 0.00006 0.00005 2.65427 r6 2.82702 0.00011 0.00003 0.00064 0.00068 2.82770 r7 3.65434 -0.00004 -0.00001 -0.00012 -0.00013 3.65421 r8 3.56629 0.00002 0.00001 0.00004 0.00004 3.56633 r9 3.55245 0.00001 -0.00001 0.00005 0.00004 3.55249 r10 3.56184 -0.00003 -0.00001 -0.00008 -0.00009 3.56175 r11 3.69158 0.00000 0.00002 -0.00037 -0.00035 3.69123 r12 3.54861 0.00001 0.00000 0.00002 0.00002 3.54863 r13 3.56108 0.00002 -0.00001 0.00000 -0.00001 3.56106 r14 3.55494 -0.00002 0.00000 -0.00002 -0.00002 3.55492 r15 2.82448 0.00000 0.00000 0.00003 0.00004 2.82452 r16 2.01860 -0.00002 -0.00002 -0.00006 -0.00008 2.01852 r17 2.01953 0.00000 0.00000 -0.00001 -0.00001 2.01951 r18 2.02118 0.00000 0.00000 0.00001 0.00001 2.02119 r19 2.01595 0.00000 0.00001 -0.00001 0.00000 2.01594 r20 2.07147 -0.00002 0.00001 -0.00003 -0.00002 2.07145 r21 2.05688 0.00000 0.00000 -0.00001 -0.00001 2.05687 r22 2.05247 0.00000 0.00000 -0.00001 -0.00001 2.05246 r23 2.05680 -0.00001 0.00000 0.00001 0.00001 2.05681 r24 2.05710 0.00000 0.00000 0.00000 0.00000 2.05711 r25 2.05670 0.00000 0.00000 -0.00001 0.00000 2.05669 r26 2.04938 -0.00001 -0.00001 -0.00002 -0.00003 2.04935 r27 2.05697 0.00000 0.00000 -0.00003 -0.00003 2.05694 r28 2.05408 0.00000 0.00000 0.00004 0.00004 2.05412 r29 2.05591 0.00002 0.00001 0.00004 0.00005 2.05595 r30 2.05724 0.00000 0.00000 0.00000 0.00000 2.05725 r31 2.05159 -0.00001 0.00000 0.00004 0.00004 2.05162 r32 2.05416 0.00001 0.00000 -0.00003 -0.00003 2.05413 r33 2.05728 0.00000 0.00000 -0.00001 -0.00001 2.05727 r34 2.05662 0.00000 0.00000 0.00002 0.00002 2.05663 r35 2.05273 -0.00002 -0.00001 -0.00003 -0.00003 2.05270 r36 2.05525 0.00001 0.00000 -0.00001 -0.00001 2.05524 r37 2.05357 0.00004 0.00000 0.00005 0.00005 2.05362 r38 2.05669 -0.00002 0.00000 -0.00001 -0.00001 2.05669 r39 2.03974 0.00000 0.00000 0.00001 0.00000 2.03974 r40 2.03948 0.00000 0.00000 0.00002 0.00003 2.03950 r41 2.03657 0.00000 0.00000 -0.00004 -0.00004 2.03653 a1 2.11934 -0.00026 0.00001 -0.00006 -0.00006 2.11928 a2 2.08560 -0.00020 0.00000 0.00003 0.00004 2.08563 a3 2.12051 -0.00009 -0.00001 0.00001 0.00000 2.12050 a4 2.10908 -0.00016 -0.00001 -0.00002 -0.00003 2.10905 a5 2.12006 0.00008 0.00016 0.00001 0.00017 2.12023 a6 2.04048 0.00002 0.00010 -0.00053 -0.00042 2.04006 a7 1.89683 0.00006 0.00015 -0.00020 -0.00005 1.89679 a8 1.87907 0.00003 0.00002 0.00121 0.00123 1.88030 a9 1.96388 -0.00023 -0.00013 -0.00101 -0.00114 1.96273 a10 1.89649 0.00035 0.00004 0.00130 0.00134 1.89783 a11 1.92072 -0.00005 0.00000 -0.00047 -0.00047 1.92024 a12 1.89939 0.00018 0.00005 0.00055 0.00060 1.89999 a13 1.91260 -0.00016 -0.00004 -0.00027 -0.00031 1.91228 a14 2.11213 0.00003 0.00002 0.00006 0.00008 2.11221 a15 2.07353 -0.00002 -0.00002 -0.00001 -0.00003 2.07350 a16 2.12484 0.00000 -0.00001 0.00008 0.00007 2.12491 a17 2.03493 0.00000 0.00000 0.00002 0.00002 2.03495 a18 2.07111 0.00000 0.00001 -0.00005 -0.00004 2.07107 a19 1.86094 -0.00012 -0.00007 -0.00106 -0.00113 1.85980 a20 1.90764 0.00002 -0.00007 0.00024 0.00018 1.90781 a21 1.99251 -0.00002 0.00004 -0.00005 0.00000 1.99251 a22 1.94104 0.00003 0.00003 -0.00019 -0.00016 1.94088 a23 1.90775 0.00001 0.00000 -0.00032 -0.00031 1.90744 a24 1.94712 0.00000 -0.00009 0.00047 0.00039 1.94750 a25 1.98309 0.00001 0.00008 -0.00012 -0.00004 1.98305 a26 1.90783 0.00001 0.00007 0.00057 0.00063 1.90847 a27 1.96018 -0.00002 -0.00001 -0.00048 -0.00049 1.95968 a28 1.98261 -0.00005 -0.00007 -0.00021 -0.00027 1.98233 a29 1.89877 -0.00002 -0.00004 -0.00011 -0.00016 1.89862 a30 1.97635 -0.00001 0.00001 -0.00048 -0.00048 1.97587 a31 1.95896 0.00003 0.00004 0.00055 0.00059 1.95955 a32 1.89978 0.00000 -0.00004 -0.00012 -0.00017 1.89962 a33 1.96390 0.00000 0.00002 -0.00012 -0.00010 1.96380 a34 1.97264 0.00003 0.00001 0.00026 0.00028 1.97292 a35 1.95719 0.00006 0.00012 0.00090 0.00101 1.95820 a36 1.96254 -0.00005 -0.00004 -0.00019 -0.00023 1.96231 a37 1.91680 -0.00004 -0.00007 -0.00066 -0.00073 1.91607 a38 1.90416 0.00001 0.00000 0.00004 0.00004 1.90419 a39 1.90385 0.00000 0.00001 0.00005 0.00006 1.90391 a40 1.89930 -0.00001 -0.00001 -0.00012 -0.00013 1.89917 d1 -0.00571 0.00020 0.00001 0.00010 0.00011 -0.00560 d2 0.00896 0.00011 0.00000 -0.00002 -0.00001 0.00894 d3 -0.01920 0.00009 0.00006 0.00048 0.00054 -0.01866 d4 3.06597 -0.00007 -0.00007 -0.00099 -0.00107 3.06490 d6 5.66083 -0.00009 0.00019 -0.00180 -0.00160 5.65923 d7 3.62925 0.00006 0.00021 -0.00188 -0.00167 3.62758 d8 1.50418 -0.00009 0.00018 -0.00229 -0.00212 1.50206 d10 3.20046 -0.00005 -0.00032 -0.00026 -0.00058 3.19987 d11 1.12620 0.00008 -0.00035 -0.00021 -0.00056 1.12564 d12 5.32731 -0.00009 -0.00034 -0.00085 -0.00119 5.32612 d13 3.13375 -0.00003 0.00016 -0.00022 -0.00005 3.13370 d14 3.14238 0.00003 0.00001 -0.00019 -0.00017 3.14221 d15 3.12780 -0.00002 0.00000 0.00010 0.00010 3.12791 d16 3.15469 0.00001 0.00001 0.00016 0.00017 3.15486 d17 3.15738 0.00000 -0.00001 0.00019 0.00019 3.15756 d18 6.85478 -0.00007 -0.00015 -0.00023 -0.00038 6.85440 d19 3.30667 -0.00002 0.00011 -0.00756 -0.00744 3.29923 d20 1.21579 -0.00006 0.00016 -0.00772 -0.00755 1.20824 d21 5.36600 -0.00007 0.00008 -0.00750 -0.00742 5.35858 d22 3.00795 0.00001 0.00152 -0.00934 -0.00783 3.00013 d23 0.94644 0.00001 0.00157 -0.00938 -0.00781 0.93863 d24 5.09653 0.00002 0.00158 -0.00967 -0.00809 5.08844 d25 3.12318 -0.00001 0.00028 0.00159 0.00187 3.12505 d26 1.05271 -0.00002 0.00023 0.00150 0.00173 1.05444 d27 5.20347 0.00002 0.00030 0.00210 0.00240 5.20587 d28 3.19421 -0.00001 -0.00029 0.00355 0.00326 3.19747 d29 1.11758 0.00001 -0.00025 0.00405 0.00380 1.12138 d30 5.26037 0.00000 -0.00030 0.00394 0.00364 5.26401 d31 2.97695 -0.00001 0.00017 0.00174 0.00192 2.97887 d32 0.91344 0.00001 0.00018 0.00196 0.00214 0.91558 d33 5.04588 -0.00002 0.00015 0.00184 0.00199 5.04787 d34 1.08538 0.00007 -0.00078 0.00220 0.00142 1.08680 d35 -1.04131 -0.00004 -0.00086 0.00138 0.00052 -1.04079 d36 3.16044 0.00003 -0.00075 0.00222 0.00147 3.16191 d37 -2.01634 0.00002 -0.00225 -0.00192 -0.00417 -2.02050 d38 2.15713 0.00001 -0.00226 -0.00203 -0.00430 2.15283 d39 0.07186 0.00001 -0.00231 -0.00201 -0.00432 0.06754 d5 8.85960 0.00007 -0.00011 -0.00072 -0.00082 8.85878 d9 4.97419 -0.01905 0.00000 0.00000 0.00000 4.97419 Item Value Threshold Converged? Maximum Force 0.000350 0.002500 YES RMS Force 0.000070 0.001667 YES Maximum Displacement 0.008091 0.010000 YES RMS Displacement 0.002046 0.006667 YES Predicted change in Energy=-1.322798D-06 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! r1 1.363 -DE/DX = 0.0 ! ! r2 1.3447 -DE/DX = 0.0 ! ! r3 1.3473 -DE/DX = 0.0 ! ! r4 1.361 -DE/DX = 0.0 ! ! r5 1.4046 -DE/DX = 0.0 ! ! r6 1.496 -DE/DX = 0.0001 ! ! r7 1.9338 -DE/DX = 0.0 ! ! r8 1.8872 -DE/DX = 0.0 ! ! r9 1.8799 -DE/DX = 0.0 ! ! r10 1.8848 -DE/DX = 0.0 ! ! r11 1.9535 -DE/DX = 0.0 ! ! r12 1.8778 -DE/DX = 0.0 ! ! r13 1.8844 -DE/DX = 0.0 ! ! r14 1.8812 -DE/DX = 0.0 ! ! r15 1.4947 -DE/DX = 0.0 ! ! r16 1.0682 -DE/DX = 0.0 ! ! r17 1.0687 -DE/DX = 0.0 ! ! r18 1.0696 -DE/DX = 0.0 ! ! r19 1.0668 -DE/DX = 0.0 ! ! r20 1.0962 -DE/DX = 0.0 ! ! r21 1.0885 -DE/DX = 0.0 ! ! r22 1.0861 -DE/DX = 0.0 ! ! r23 1.0884 -DE/DX = 0.0 ! ! r24 1.0886 -DE/DX = 0.0 ! ! r25 1.0884 -DE/DX = 0.0 ! ! r26 1.0845 -DE/DX = 0.0 ! ! r27 1.0885 -DE/DX = 0.0 ! ! r28 1.087 -DE/DX = 0.0 ! ! r29 1.0879 -DE/DX = 0.0 ! ! r30 1.0886 -DE/DX = 0.0 ! ! r31 1.0857 -DE/DX = 0.0 ! ! r32 1.087 -DE/DX = 0.0 ! ! r33 1.0887 -DE/DX = 0.0 ! ! r34 1.0883 -DE/DX = 0.0 ! ! r35 1.0863 -DE/DX = 0.0 ! ! r36 1.0876 -DE/DX = 0.0 ! ! r37 1.0867 -DE/DX = 0.0 ! ! r38 1.0884 -DE/DX = 0.0 ! ! r39 1.0794 -DE/DX = 0.0 ! ! r40 1.0792 -DE/DX = 0.0 ! ! r41 1.0777 -DE/DX = 0.0 ! ! a1 121.429 -DE/DX = -0.0003 ! ! a2 119.496 -DE/DX = -0.0002 ! ! a3 121.496 -DE/DX = -0.0001 ! ! a4 120.8413 -DE/DX = -0.0002 ! ! a5 121.4703 -DE/DX = 0.0001 ! ! a6 116.9112 -DE/DX = 0.0 ! ! a7 108.6805 -DE/DX = 0.0001 ! ! a8 107.6628 -DE/DX = 0.0 ! ! a9 112.5219 -DE/DX = -0.0002 ! ! a10 108.6607 -DE/DX = 0.0004 ! ! a11 110.0491 -DE/DX = -0.0001 ! ! a12 108.8269 -DE/DX = 0.0002 ! ! a13 109.5838 -DE/DX = -0.0002 ! ! a14 121.0163 -DE/DX = 0.0 ! ! a15 118.8046 -DE/DX = 0.0 ! ! a16 121.7443 -DE/DX = 0.0 ! ! a17 116.5927 -DE/DX = 0.0 ! ! a18 118.6658 -DE/DX = 0.0 ! ! a19 106.6237 -DE/DX = -0.0001 ! ! a20 109.2996 -DE/DX = 0.0 ! ! a21 114.1624 -DE/DX = 0.0 ! ! a22 111.2132 -DE/DX = 0.0 ! ! a23 109.306 -DE/DX = 0.0 ! ! a24 111.5615 -DE/DX = 0.0 ! ! a25 113.6226 -DE/DX = 0.0 ! ! a26 109.3107 -DE/DX = 0.0 ! ! a27 112.3099 -DE/DX = 0.0 ! ! a28 113.5949 -DE/DX = 0.0 ! ! a29 108.7916 -DE/DX = 0.0 ! ! a30 113.2364 -DE/DX = 0.0 ! ! a31 112.2399 -DE/DX = 0.0 ! ! a32 108.8496 -DE/DX = 0.0 ! ! a33 112.5232 -DE/DX = 0.0 ! ! a34 113.0242 -DE/DX = 0.0 ! ! a35 112.1387 -DE/DX = 0.0001 ! ! a36 112.4453 -DE/DX = 0.0 ! ! a37 109.8248 -DE/DX = 0.0 ! ! a38 109.1001 -DE/DX = 0.0 ! ! a39 109.0826 -DE/DX = 0.0 ! ! a40 108.8217 -DE/DX = 0.0 ! ! d1 -0.327 -DE/DX = 0.0002 ! ! d2 0.5132 -DE/DX = 0.0001 ! ! d3 -1.1003 -DE/DX = 0.0001 ! ! d4 175.6669 -DE/DX = -0.0001 ! ! d6 324.3417 -DE/DX = -0.0001 ! ! d7 207.9407 -DE/DX = 0.0001 ! ! d8 86.183 -DE/DX = -0.0001 ! ! d10 183.3728 -DE/DX = 0.0 ! ! d11 64.5264 -DE/DX = 0.0001 ! ! d12 305.2322 -DE/DX = -0.0001 ! ! d13 179.5507 -DE/DX = 0.0 ! ! d14 180.0452 -DE/DX = 0.0 ! ! d15 179.2099 -DE/DX = 0.0 ! ! d16 180.7505 -DE/DX = 0.0 ! ! d17 180.9043 -DE/DX = 0.0 ! ! d18 392.75 -DE/DX = -0.0001 ! ! d19 189.4584 -DE/DX = 0.0 ! ! d20 69.6595 -DE/DX = -0.0001 ! ! d21 307.4489 -DE/DX = -0.0001 ! ! d22 172.343 -DE/DX = 0.0 ! ! d23 54.2272 -DE/DX = 0.0 ! ! d24 292.0097 -DE/DX = 0.0 ! ! d25 178.9451 -DE/DX = 0.0 ! ! d26 60.3156 -DE/DX = 0.0 ! ! d27 298.1369 -DE/DX = 0.0 ! ! d28 183.0148 -DE/DX = 0.0 ! ! d29 64.0326 -DE/DX = 0.0 ! ! d30 301.3971 -DE/DX = 0.0 ! ! d31 170.5669 -DE/DX = 0.0 ! ! d32 52.3361 -DE/DX = 0.0 ! ! d33 289.1074 -DE/DX = 0.0 ! ! d34 62.1876 -DE/DX = 0.0001 ! ! d35 -59.6627 -DE/DX = 0.0 ! ! d36 181.0799 -DE/DX = 0.0 ! ! d37 -115.5276 -DE/DX = 0.0 ! ! d38 123.5942 -DE/DX = 0.0 ! ! d39 4.1172 -DE/DX = 0.0 ! ! d5 507.618 -DE/DX = 0.0001 ! ! d9 285.0 -DE/DX = -0.0191 ! ------------------------------------------------------------------------ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.362993( 1) 3 3 N 2 1.344686( 2) 1 121.429( 42) 4 4 C 3 1.347288( 3) 2 119.496( 43) 1 -0.327( 82) 0 5 5 C 4 1.361045( 4) 3 121.496( 44) 2 0.513( 83) 0 6 6 C 1 1.404553( 5) 2 120.841( 45) 3 -1.100( 84) 0 7 7 C 6 1.495994( 6) 1 121.470( 46) 2 175.667( 85) 0 8 8 Si 7 1.933794( 7) 6 116.911( 47) 1 507.618( 86) 0 9 9 C 8 1.887200( 8) 7 108.680( 48) 6 324.342( 87) 0 10 10 C 8 1.879874( 9) 7 107.663( 49) 6 207.941( 88) 0 11 11 C 8 1.884844( 10) 7 112.522( 50) 6 86.183( 89) 0 12 12 Si 7 1.953498( 11) 6 108.661( 51) 1 300.000( 90) 0 13 13 C 12 1.877841( 12) 7 110.049( 52) 6 183.373( 91) 0 14 14 C 12 1.884441( 13) 7 108.827( 53) 6 64.526( 92) 0 15 15 C 12 1.881192( 14) 7 109.584( 54) 6 305.232( 93) 0 16 16 C 3 1.494652( 15) 2 121.016( 55) 1 179.551( 94) 0 17 17 H 1 1.068195( 16) 2 118.805( 56) 3 180.045( 95) 0 18 18 H 2 1.068688( 17) 1 121.744( 57) 6 179.210( 96) 0 19 19 H 4 1.069562( 18) 3 116.593( 58) 2 180.750( 97) 0 20 20 H 5 1.066794( 19) 4 118.666( 59) 3 180.904( 98) 0 21 21 H 7 1.096176( 20) 6 106.624( 60) 1 392.750( 99) 0 22 22 H 9 1.088452( 21) 8 109.300( 61) 7 189.458(100) 0 23 23 H 9 1.086120( 22) 8 114.162( 62) 7 69.660(101) 0 24 24 H 9 1.088412( 23) 8 111.213( 63) 7 307.449(102) 0 25 25 H 10 1.088571( 24) 8 109.306( 64) 7 172.343(103) 0 26 26 H 10 1.088357( 25) 8 111.562( 65) 7 54.227(104) 0 27 27 H 10 1.084485( 26) 8 113.623( 66) 7 292.010(105) 0 28 28 H 11 1.088500( 27) 8 109.311( 67) 7 178.945(106) 0 29 29 H 11 1.086972( 28) 8 112.310( 68) 7 60.316(107) 0 30 30 H 11 1.087939( 29) 8 113.595( 69) 7 298.137(108) 0 31 31 H 13 1.088647( 30) 12 108.792( 70) 7 183.015(109) 0 32 32 H 13 1.085653( 31) 12 113.236( 71) 7 64.033(110) 0 33 33 H 13 1.087014( 32) 12 112.240( 72) 7 301.397(111) 0 34 34 H 14 1.088666( 33) 12 108.850( 73) 7 170.567(112) 0 35 35 H 14 1.088314( 34) 12 112.523( 74) 7 52.336(113) 0 36 36 H 14 1.086259( 35) 12 113.024( 75) 7 289.107(114) 0 37 37 H 15 1.087591( 36) 12 112.139( 76) 7 62.188(115) 0 38 38 H 15 1.086702( 37) 12 112.445( 77) 7 -59.663(116) 0 39 39 H 15 1.088355( 38) 12 109.825( 78) 7 181.080(117) 0 40 40 H 16 1.079384( 39) 3 109.100( 79) 2 -115.528(118) 0 41 41 H 16 1.079244( 40) 3 109.083( 80) 2 123.594(119) 0 42 42 H 16 1.077706( 41) 3 108.822( 81) 2 4.117(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.362993 3 7 0 1.147403 0.000000 2.064168 4 6 0 2.324902 -0.006693 1.409464 5 6 0 2.382437 -0.003092 0.049640 6 6 0 1.205714 0.023156 -0.720061 7 6 0 1.225855 -0.072878 -2.212833 8 14 0 2.637852 0.876321 -3.131987 9 6 0 2.987518 2.483557 -2.206757 10 6 0 2.002011 1.327871 -4.842465 11 6 0 4.219872 -0.139070 -3.269215 12 14 0 0.403266 -1.764026 -2.741533 13 6 0 0.500357 -1.972236 -4.605268 14 6 0 -1.411424 -1.742472 -2.234037 15 6 0 1.271249 -3.187160 -1.869652 16 6 0 1.136659 0.010044 3.558748 17 1 0 -0.936025 0.000738 -0.514681 18 1 0 -0.908803 -0.004920 1.925262 19 1 0 3.208049 -0.018911 2.012675 20 1 0 3.339022 -0.023481 -0.422141 21 1 0 0.315359 0.421271 -2.571185 22 1 0 3.656714 3.102683 -2.801390 23 1 0 3.459050 2.345386 -1.238137 24 1 0 2.074752 3.056223 -2.053292 25 1 0 2.722422 1.979486 -5.333784 26 1 0 1.063056 1.875559 -4.788422 27 1 0 1.850977 0.471194 -5.490077 28 1 0 4.970420 0.435138 -3.809395 29 1 0 4.069920 -1.064263 -3.819707 30 1 0 4.655086 -0.399417 -2.306708 31 1 0 -0.010111 -2.893001 -4.882334 32 1 0 1.518199 -2.047228 -4.975426 33 1 0 0.008408 -1.161146 -5.136041 34 1 0 -1.909639 -2.605275 -2.672838 35 1 0 -1.934704 -0.858997 -2.594701 36 1 0 -1.552817 -1.810317 -1.159159 37 1 0 1.174499 -3.125358 -0.788138 38 1 0 2.330230 -3.236105 -2.108581 39 1 0 0.828414 -4.132931 -2.176136 40 1 0 1.577418 0.931005 3.908939 41 1 0 1.694969 -0.839423 3.921326 42 1 0 0.116450 -0.056745 3.899574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362993 0.000000 3 N 2.361636 1.344686 0.000000 4 C 2.718786 2.325376 1.347288 0.000000 5 C 2.382956 2.720462 2.362973 1.361045 0.000000 6 C 1.404553 2.406947 2.784936 2.405898 1.406345 7 C 2.530743 3.780815 4.278342 3.785937 2.541916 8 Si 4.187547 5.284983 5.476259 4.637071 3.310794 9 C 4.468008 5.276025 5.272085 4.440435 3.411872 10 C 5.405623 6.654247 7.084856 6.400932 5.084179 11 C 5.339890 6.267695 6.156653 5.049601 3.795979 12 Si 3.284877 4.485705 5.173035 4.900171 3.848201 13 C 5.034736 6.305570 6.984967 6.585539 5.393322 14 C 3.165320 4.238744 5.297016 5.499832 4.757521 15 C 3.907642 4.714240 5.064412 4.688086 3.880298 16 C 3.735877 2.472536 1.494652 2.455936 3.723704 17 H 1.068195 2.098047 3.315289 3.786295 3.366105 18 H 2.128986 1.068688 2.060899 3.274584 3.788169 19 H 3.787189 3.273228 2.061376 1.069562 2.129646 20 H 3.365684 3.786334 3.314435 2.093681 1.066794 21 H 2.624483 3.969216 4.728241 4.479618 3.364761 22 H 5.553916 6.351400 6.292610 5.401225 4.404315 23 H 4.358767 4.922575 4.663665 3.718651 2.886662 24 H 4.226239 5.031510 5.210945 4.629763 3.725104 25 H 6.307075 7.495116 7.818487 7.040903 5.746952 26 H 5.251361 6.518260 7.105127 6.599160 5.355086 27 H 5.812838 7.114261 7.601557 6.932290 5.585326 28 H 6.277413 7.186655 7.021648 5.867748 4.667103 29 H 5.682171 6.675124 6.655355 5.613178 4.352646 30 H 5.210591 5.941049 5.618534 4.403853 3.297632 31 H 5.675098 6.882853 7.613356 7.305462 6.196792 32 H 5.590254 6.831664 7.340608 6.751398 5.493331 33 H 5.265667 6.601952 7.381638 7.038645 5.819655 34 H 4.192641 5.169343 6.210652 6.430330 5.710093 35 H 3.348645 4.488239 5.651754 5.907960 5.134473 36 H 2.651818 3.471273 4.578021 4.988745 4.495941 37 H 3.430520 3.971734 4.231341 3.984839 3.451019 38 H 4.510927 5.287170 5.411404 4.775538 3.887547 39 H 4.743728 5.503891 5.929844 5.667613 4.942129 40 H 4.316806 3.136376 2.110654 2.772253 4.051516 41 H 4.353659 3.181606 2.110330 2.720240 4.020201 42 H 3.901725 2.539886 2.105896 3.328725 4.467613 6 7 8 9 10 6 C 0.000000 7 C 1.495994 0.000000 8 Si 2.931945 1.933794 0.000000 9 C 3.382110 3.104650 1.887200 0.000000 10 C 4.396657 3.078877 1.879874 3.042004 0.000000 11 C 3.950905 3.175604 1.884844 3.086371 3.089650 12 Si 2.815012 1.953498 3.480986 5.000630 4.065677 13 C 4.424246 3.139690 3.854052 5.638520 3.633446 14 C 3.501282 3.121415 4.905204 6.100062 5.280383 15 C 3.410570 3.133462 4.469113 5.934328 5.455010 16 C 4.279385 5.772866 6.911581 6.541024 8.547858 17 H 2.151680 2.750066 4.515477 4.941832 5.396578 18 H 3.386695 4.656738 6.239481 6.200598 7.486742 19 H 3.388062 4.667647 5.253010 4.910661 7.089520 20 H 2.154516 2.770288 2.940161 3.097361 4.811758 21 H 2.092340 1.096176 2.432190 3.395036 2.970764 22 H 4.452283 4.042235 2.470640 1.088452 3.170802 23 H 3.276993 3.432957 2.533611 1.086120 4.018641 24 H 3.425233 3.246129 2.496525 1.088412 3.282069 25 H 5.235845 4.023959 2.464149 3.178468 1.088571 26 H 4.472506 3.233662 2.494442 3.276921 1.088357 27 H 4.834269 3.380402 2.518708 4.015161 1.084485 28 H 4.887405 4.102299 2.468683 3.270530 3.267362 29 H 4.358207 3.413736 2.507916 4.044777 3.323339 30 H 3.820234 3.446022 2.525435 3.332012 4.056155 31 H 5.225583 4.075161 4.927800 6.712069 4.676108 32 H 4.742602 3.408143 3.633047 5.509304 3.412190 33 H 4.726203 3.348379 3.883488 5.544335 3.202475 34 H 4.519669 4.056594 5.745607 7.077824 5.956335 35 H 3.762272 3.279167 4.920190 5.962502 5.033146 36 H 3.341246 3.442374 5.354604 6.336360 6.004313 37 H 3.149405 3.368980 4.862969 6.062957 6.078947 38 H 3.716895 3.352092 4.249005 5.758142 5.330266 39 H 4.419906 4.079624 5.411130 6.959926 6.189265 40 H 4.731806 6.213491 7.120544 6.465334 8.770682 41 H 4.746144 6.199642 7.319975 7.089872 9.033021 42 H 4.746989 6.212291 7.528010 7.209954 9.049627 11 12 13 14 15 11 C 0.000000 12 Si 4.181556 0.000000 13 C 4.356641 1.877841 0.000000 14 C 5.945921 1.884441 3.054576 0.000000 15 C 4.465871 1.881192 3.090940 3.068654 0.000000 16 C 7.493297 6.586253 8.425288 6.566612 6.301409 17 H 5.847245 3.141172 4.763268 2.494187 4.107396 18 H 7.300951 5.157029 6.964473 4.535579 5.411160 19 H 5.379274 5.789191 7.412439 6.507285 5.372287 20 H 2.982463 4.126469 5.417954 5.366995 4.047202 21 H 4.005802 2.193688 3.146521 2.788768 3.798243 22 H 3.323398 5.854346 6.242705 7.034447 6.791223 23 H 3.297977 5.337161 6.223608 6.436141 5.982838 24 H 4.036075 5.148042 5.854630 5.934101 6.297552 25 H 3.315582 5.110003 4.591776 6.367894 6.387514 26 H 4.041313 4.227488 3.893032 5.073271 5.847537 27 H 3.303985 3.827084 2.928722 5.113255 5.179490 28 H 1.088500 5.180304 5.139098 6.924714 5.528789 29 H 1.086972 3.885419 3.766072 5.746255 4.017707 30 H 1.087939 4.486558 5.001891 6.213825 4.406005 31 H 5.298966 2.455299 1.088647 3.209497 3.287045 32 H 3.721728 2.512679 1.085653 4.023777 3.317569 33 H 4.718697 2.500608 1.087014 3.282604 4.045837 34 H 6.633908 2.462102 3.153269 1.088666 3.331928 35 H 6.233142 2.511322 3.348313 1.088314 4.027924 36 H 6.369406 2.516409 4.014650 1.086259 3.221156 37 H 4.934364 2.502754 4.044088 3.269556 1.087591 38 H 3.809126 2.506160 3.343539 4.030714 1.086702 39 H 5.352358 2.472273 3.267554 3.276357 1.088355 40 H 7.723569 7.271217 9.059834 7.335994 7.102474 41 H 7.653071 6.849604 8.684076 6.953680 6.263133 42 H 8.260531 6.863044 8.726330 6.541961 6.664610 16 17 18 19 20 16 C 0.000000 17 H 4.570441 0.000000 18 H 2.617712 2.440101 0.000000 19 H 2.584925 4.853995 4.117804 0.000000 20 H 4.549616 4.276117 4.853315 2.438341 0.000000 21 H 6.198364 2.443771 4.679556 5.438124 3.736139 22 H 7.507759 5.995361 7.269277 5.755074 3.941402 23 H 5.818714 5.033632 5.882957 4.027491 2.508344 24 H 6.454007 4.557202 5.839613 5.222346 3.707237 25 H 9.245023 6.365801 8.355681 7.628885 5.340066 26 H 8.553409 5.077021 7.245549 7.378681 5.277385 27 H 9.088682 5.722174 7.926558 7.640232 5.304994 28 H 8.316727 6.777162 8.224670 6.099886 3.787516 29 H 8.012475 6.092364 7.675582 5.987676 3.627795 30 H 6.852047 5.884896 7.001575 4.571189 2.329150 31 H 8.999700 5.320473 7.449296 8.133763 6.272492 32 H 8.786926 5.487770 7.594791 7.470156 5.305031 33 H 8.845563 4.857869 7.213884 7.914957 5.882867 34 H 7.412994 3.520919 5.376434 7.405001 6.267355 35 H 6.932058 2.462313 4.712958 6.955685 5.764572 36 H 5.727621 2.018837 3.631509 5.994624 5.259855 37 H 5.359812 3.781741 4.630315 4.650795 3.800100 38 H 6.639330 4.866835 6.099490 5.301477 3.765993 39 H 7.081535 4.791752 6.072879 6.335137 5.125157 40 H 1.079384 5.172157 3.315452 2.675278 4.772059 41 H 1.079244 5.225529 3.385306 2.570136 4.715335 42 H 1.077706 4.538354 2.225250 3.622127 5.391039 21 22 23 24 25 21 H 0.000000 22 H 4.290411 0.000000 23 H 3.919443 1.748236 0.000000 24 H 3.210397 1.750547 1.756714 0.000000 25 H 3.981701 2.923609 4.177418 3.512900 0.000000 26 H 2.755022 3.490157 4.308834 3.146178 1.749776 27 H 3.298568 4.173064 4.917061 4.306268 1.748939 28 H 4.816944 3.139697 3.541843 4.282391 3.124463 29 H 4.226387 4.309425 4.320113 4.907068 3.656854 30 H 4.424557 3.675073 3.179039 4.320160 4.307848 31 H 4.053608 7.329677 7.263329 6.909660 5.604612 32 H 3.649752 5.985087 6.085170 5.907100 4.218174 33 H 3.029315 6.077908 6.276651 5.617768 4.155543 34 H 3.757782 7.973807 7.442462 6.950666 7.039649 35 H 2.588903 6.855770 6.418794 5.630080 6.103145 36 H 3.234792 7.346680 6.511138 6.135303 7.075858 37 H 4.061521 7.000219 5.945647 6.373618 7.008452 38 H 4.201203 6.513047 5.760639 6.297755 6.144765 39 H 4.600004 7.793865 7.054692 7.297422 7.135800 40 H 6.621527 7.353106 5.659807 6.349180 9.372207 41 H 6.756135 8.036389 6.314670 7.142573 9.729283 42 H 6.491439 8.210869 6.583258 6.997294 9.807763 26 27 28 29 30 26 H 0.000000 27 H 1.756526 0.000000 28 H 4.277944 3.543574 0.000000 29 H 4.315344 3.173558 1.749060 0.000000 30 H 4.923119 4.330684 1.747566 1.753171 0.000000 31 H 4.888730 3.892404 6.085507 4.595662 5.883525 32 H 3.953528 2.591921 4.409036 2.968701 4.435922 33 H 3.233373 2.486953 5.378631 4.270597 5.493356 34 H 5.778450 5.616381 7.607305 6.280537 6.935090 35 H 4.612675 4.948130 7.129586 6.131743 6.612070 36 H 5.796553 5.962211 7.390429 6.265005 6.468815 37 H 6.404988 5.958275 6.017819 4.671401 4.674537 38 H 5.909010 5.040662 4.831294 3.266707 3.673011 39 H 6.555993 5.764183 6.378950 4.756618 5.347859 40 H 8.763609 9.414232 8.445770 8.362155 7.062317 41 H 9.144952 9.503503 8.492181 8.100280 6.909725 42 H 8.950482 9.563098 9.123112 8.731112 7.696400 31 32 33 34 35 31 H 0.000000 32 H 1.749208 0.000000 33 H 1.750438 1.757955 0.000000 34 H 2.927945 4.166941 3.439736 0.000000 35 H 3.615867 4.359161 3.213314 1.748205 0.000000 36 H 4.173030 4.904198 4.321393 1.746569 1.763980 37 H 4.268458 4.337497 4.911431 3.651641 4.250553 38 H 3.645356 3.208057 4.343020 4.323519 4.906792 39 H 3.092581 3.558369 4.273751 3.174488 4.304492 40 H 9.717497 9.370449 9.415441 8.245279 7.605026 41 H 9.199397 8.980102 9.218670 7.719742 7.458787 42 H 9.229424 9.202856 9.103500 7.334619 6.857583 36 37 38 39 40 36 H 0.000000 37 H 3.050449 0.000000 38 H 4.244093 1.758280 0.000000 39 H 3.478367 1.749719 1.750517 0.000000 40 H 6.557349 6.219240 7.358130 7.951892 0.000000 41 H 6.107542 5.260744 6.519771 6.984064 1.774369 42 H 5.608230 5.701797 7.148921 7.350948 1.763565 41 42 41 H 0.000000 42 H 1.762038 0.000000 Interatomic angles: C1-C2-N3=121.429 C2-N3-C4=119.496 N3-C4-C5=121.496 C2-C1-C6=120.8413 C1-C6-C7=121.4703 C6-C7-Si8=116.9112 C7-Si8-C9=108.6805 C7-Si8-C10=107.6628 C9-Si8-C10=107.7094 C7-Si8-C11=112.5219 C9-Si8-C11=109.8145 C10-Si8-C11=110.3069 C6-C7-Si12=108.6607 Si8-C7-Si12=127.1391 C7-Si12-C13=110.0491 C7-Si12-C14=108.8269 C13-Si12-C14=108.5628 C7-Si12-C15=109.5838 C13-Si12-C15=110.6254 C14-Si12-C15=109.157 C2-N3-C16=121.0163 C4-N3-C16=119.4876 C2-C1-H17=118.8046 C6-C1-H17=120.3442 C1-C2-H18=121.7443 N3-C2-H18=116.826 N3-C4-H19=116.5927 C5-C4-H19=121.9108 C4-C5-H20=118.6658 C6-C7-H21=106.6237 Si8-C7-H21=103.2872 Si12-C7-H21= 87.2498 Si8-C9-H22=109.2996 Si8-C9-H23=114.1624 H22-C9-H23=107.0168 Si8-C9-H24=111.2132 H22-C9-H24=107.0584 H23-C9-H24=107.7744 Si8-C10-H25=109.306 Si8-C10-H26=111.5615 H25-C10-H26=106.9856 Si8-C10-H27=113.6226 H25-C10-H27=107.1874 H26-C10-H27=107.8797 Si8-C11-H28=109.3107 Si8-C11-H29=112.3099 H28-C11-H29=107.0258 Si8-C11-H30=113.5949 H28-C11-H30=106.8249 H29-C11-H30=107.431 Si12-C13-H31=108.7916 Si12-C13-H32=113.2364 H31-C13-H32=107.1225 Si12-C13-H33=112.2399 H31-C13-H33=107.1345 H32-C13-H33=108.0206 Si12-C14-H34=108.8496 Si12-C14-H35=112.5232 H34-C14-H35=106.8431 Si12-C14-H36=113.0242 H34-C14-H36=106.8443 H35-C14-H36=108.4237 Si12-C15-H37=112.1387 Si12-C15-H38=112.4453 H37-C15-H38=107.9319 Si12-C15-H39=109.8248 H37-C15-H39=107.0505 H38-C15-H39=107.1846 N3-C16-H40=109.1001 N3-C16-H41=109.0826 H40-C16-H41=110.5689 N3-C16-H42=108.8217 H40-C16-H42=109.6839 H41-C16-H42=109.5537 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.665417 0.656556 -1.038053 2 6 0 3.016734 0.567921 -0.883665 3 7 0 3.566607 -0.270608 0.012265 4 6 0 2.768190 -1.036944 0.780669 5 6 0 1.412844 -0.990868 0.665085 6 6 0 0.799586 -0.146516 -0.277671 7 6 0 -0.686023 0.005771 -0.365839 8 14 0 -1.745728 -1.593532 -0.123315 9 6 0 -0.821267 -3.052326 -0.884113 10 6 0 -3.346586 -1.367944 -1.082632 11 6 0 -2.114606 -1.946948 1.690979 12 14 0 -1.160150 1.826005 0.161520 13 6 0 -3.026878 2.029988 0.163871 14 6 0 -0.426518 3.031558 -1.087296 15 6 0 -0.451195 2.193930 1.864721 16 6 0 5.050065 -0.367605 0.166948 17 1 0 1.273697 1.336349 -1.762951 18 1 0 3.689110 1.162942 -1.463280 19 1 0 3.254010 -1.677689 1.485926 20 1 0 0.823320 -1.606576 1.306501 21 1 0 -0.910195 0.302569 -1.396984 22 1 0 -1.475732 -3.921800 -0.904550 23 1 0 0.074924 -3.341711 -0.343043 24 1 0 -0.535206 -2.843763 -1.913341 25 1 0 -3.904068 -2.302917 -1.077449 26 1 0 -3.156579 -1.116837 -2.124440 27 1 0 -3.996941 -0.604768 -0.669462 28 1 0 -2.726825 -2.843849 1.765746 29 1 0 -2.671003 -1.141514 2.163427 30 1 0 -1.223787 -2.122888 2.290226 31 1 0 -3.266396 3.063596 0.407674 32 1 0 -3.525154 1.404647 0.898249 33 1 0 -3.464851 1.820602 -0.808721 34 1 0 -0.826082 4.025490 -0.893284 35 1 0 -0.689555 2.780654 -2.113106 36 1 0 0.654886 3.108210 -1.019118 37 1 0 0.635285 2.145972 1.875525 38 1 0 -0.823741 1.512876 2.625179 39 1 0 -0.729243 3.200712 2.170657 40 1 0 5.370916 -1.357934 -0.118312 41 1 0 5.311653 -0.165515 1.194322 42 1 0 5.515023 0.363342 -0.474129 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5355339 0.3125845 0.2367644 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1421.1184849363 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.66337992 A.U. after 16 cycles Convg = 0.5695D-08 -V/T = 2.0050 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001208551 0.010553402 0.002488573 2 6 0.000222188 -0.000177653 -0.000647376 3 7 0.000151950 -0.000233897 0.000500610 4 6 -0.000243083 0.000148269 -0.000299464 5 6 0.000121912 -0.000101954 -0.000695148 6 6 0.002342308 -0.013677242 -0.001006318 7 6 -0.018592830 0.007458568 -0.000817999 8 14 -0.000176191 -0.006515093 -0.001989413 9 6 -0.000952715 -0.000382225 0.000686671 10 6 -0.000060233 0.000480169 0.000154600 11 6 -0.000121033 0.000626605 0.000418576 12 14 0.019214953 -0.013273639 -0.001454582 13 6 -0.001592133 0.001336940 0.000330434 14 6 -0.000993079 -0.000310456 0.000288701 15 6 -0.002248955 -0.001408787 -0.000393435 16 6 0.000069574 0.000003233 -0.000089578 17 1 0.002470490 0.003097900 0.002861520 18 1 -0.000021608 0.000173854 0.000038172 19 1 0.000013275 -0.000060102 -0.000046055 20 1 0.000003753 -0.000248295 -0.000043531 21 1 0.001598074 0.015745091 0.003165091 22 1 -0.000025338 -0.000320040 -0.000195569 23 1 -0.000019869 0.000036769 -0.000033595 24 1 0.000087336 0.000151529 0.000040911 25 1 -0.000094169 -0.000028220 -0.000053714 26 1 -0.000047709 0.000151655 -0.000172067 27 1 0.000302287 -0.000549957 0.000085828 28 1 0.000298302 -0.000083054 -0.000021989 29 1 -0.000906558 -0.000485028 -0.000104557 30 1 -0.000079465 -0.000127624 0.000032893 31 1 -0.000057788 -0.000005452 -0.000023036 32 1 0.000848753 0.000368842 0.000760198 33 1 -0.000030173 -0.000268684 -0.000473477 34 1 0.000756007 0.000198980 -0.000520342 35 1 -0.000766485 0.000077998 -0.000166017 36 1 -0.001147802 -0.002965632 -0.002750893 37 1 0.000208182 0.000122810 0.000188664 38 1 0.000343240 0.001091864 -0.000525804 39 1 0.000348210 -0.000604313 0.000433285 40 1 -0.000012363 0.000005363 0.000026172 41 1 -0.000002136 -0.000000321 0.000016999 42 1 -0.000000526 -0.000002173 0.000006061 ------------------------------------------------------------------- Cartesian Forces: Max 0.019214953 RMS 0.003602027 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.001233( 1) 3 N 2 -0.000238( 2) 1 -0.004070( 42) 4 C 3 0.000437( 3) 2 -0.002468( 43) 1 -0.001777( 82) 0 5 C 4 0.000742( 4) 3 0.000177( 44) 2 -0.000745( 83) 0 6 C 1 0.000550( 5) 2 -0.007485( 45) 3 -0.007692( 84) 0 7 C 6 0.003018( 6) 1 0.022298( 46) 2 -0.007126( 85) 0 8 Si 7 -0.004221( 7) 6 0.012250( 47) 1 0.016834( 86) 0 9 C 8 -0.000362( 8) 7 -0.002901( 48) 6 -0.000293( 87) 0 10 C 8 -0.000034( 9) 7 0.000249( 49) 6 -0.001228( 88) 0 11 C 8 -0.000665( 10) 7 -0.003686( 50) 6 0.001033( 89) 0 12 Si 7 0.008438( 11) 6 0.032426( 51) 1 -0.081657( 90) 0 13 C 12 -0.000791( 12) 7 -0.003459( 52) 6 -0.002259( 91) 0 14 C 12 0.001189( 13) 7 0.020755( 53) 6 0.006680( 92) 0 15 C 12 -0.000156( 14) 7 0.002105( 54) 6 0.000083( 93) 0 16 C 3 -0.000041( 15) 2 0.000115( 55) 1 0.000011( 94) 0 17 H 1 -0.003541( 16) 2 -0.002661( 56) 3 0.005483( 95) 0 18 H 2 0.000038( 17) 1 0.000044( 57) 6 -0.000299( 96) 0 19 H 4 -0.000014( 18) 3 0.000092( 58) 2 0.000109( 97) 0 20 H 5 0.000027( 19) 4 0.000069( 59) 3 0.000439( 98) 0 21 H 7 0.004736( 20) 6 -0.011895( 60) 1 0.028425( 99) 0 22 H 9 -0.000091( 21) 8 -0.000748( 61) 7 -0.000058( 100) 0 23 H 9 -0.000043( 22) 8 0.000065( 62) 7 -0.000003( 101) 0 24 H 9 0.000012( 23) 8 0.000355( 63) 7 -0.000093( 102) 0 25 H 10 -0.000055( 24) 8 0.000201( 64) 7 -0.000001( 103) 0 26 H 10 0.000109( 25) 8 0.000374( 65) 7 0.000191( 104) 0 27 H 10 0.000341( 26) 8 -0.001005( 66) 7 -0.000396( 105) 0 28 H 11 0.000173( 27) 8 0.000522( 67) 7 0.000088( 106) 0 29 H 11 0.000591( 28) 8 -0.001590( 68) 7 -0.000657( 107) 0 30 H 11 0.000028( 29) 8 -0.000026( 69) 7 0.000284( 108) 0 31 H 13 0.000038( 30) 12 0.000018( 70) 7 0.000096( 109) 0 32 H 13 0.000511( 31) 12 -0.002128( 71) 7 -0.000588( 110) 0 33 H 13 0.000044( 32) 12 0.001068( 72) 7 -0.000300( 111) 0 34 H 14 -0.000294( 33) 12 -0.001676( 73) 7 -0.000707( 112) 0 35 H 14 0.000487( 34) 12 0.001131( 74) 7 0.000544( 113) 0 36 H 14 -0.002387( 35) 12 0.002820( 75) 7 -0.006002( 114) 0 37 H 15 0.000176( 36) 12 0.000054( 76) 7 -0.000475( 115) 0 38 H 15 0.000401( 37) 12 -0.002365( 77) 7 0.000599( 116) 0 39 H 15 0.000261( 38) 12 0.001596( 78) 7 -0.000118( 117) 0 40 H 16 0.000008( 39) 3 0.000051( 79) 2 0.000025( 118) 0 41 H 16 0.000005( 40) 3 0.000033( 80) 2 -0.000004( 119) 0 42 H 16 0.000003( 41) 3 0.000011( 81) 2 0.000004( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.081657397 RMS 0.009383285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 130 on scan point 16 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00100 0.00210 0.00404 0.00654 0.00728 Eigenvalues --- 0.00920 0.01403 0.02307 0.03597 0.04140 Eigenvalues --- 0.05023 0.07147 0.07675 0.07753 0.07849 Eigenvalues --- 0.08023 0.08189 0.08226 0.08297 0.08526 Eigenvalues --- 0.09027 0.09185 0.09276 0.09367 0.09958 Eigenvalues --- 0.10457 0.10810 0.13045 0.13147 0.15955 Eigenvalues --- 0.17079 0.17769 0.17858 0.18325 0.18721 Eigenvalues --- 0.18844 0.19465 0.19651 0.19925 0.20147 Eigenvalues --- 0.20571 0.21145 0.21706 0.21829 0.22440 Eigenvalues --- 0.23081 0.24348 0.26404 0.28175 0.28651 Eigenvalues --- 0.29925 0.30143 0.30253 0.30677 0.31206 Eigenvalues --- 0.31482 0.31713 0.31981 0.32355 0.32573 Eigenvalues --- 0.33036 0.33127 0.33316 0.33687 0.33851 Eigenvalues --- 0.34026 0.34102 0.34219 0.34885 0.35096 Eigenvalues --- 0.35139 0.36001 0.36233 0.36407 0.37615 Eigenvalues --- 0.38100 0.38341 0.38371 0.38406 0.38425 Eigenvalues --- 0.38459 0.38504 0.38527 0.38584 0.38615 Eigenvalues --- 0.38677 0.38775 0.38995 0.39220 0.39289 Eigenvalues --- 0.39472 0.39612 0.39912 0.40323 0.40638 Eigenvalues --- 0.40815 0.41167 0.41247 0.41311 0.41611 Eigenvalues --- 0.42667 0.43863 0.45014 0.47010 0.47284 Eigenvalues --- 0.49228 0.50081 0.51846 0.54433 0.56271 Eigenvalues --- 0.59148 0.61778 0.67877 0.76261 0.83496 Eigenvalues --- 0.98480 2.14229 3.47435 24.156351000.00000 RFO step: Lambda=-1.37110326D-02. Linear search not attempted -- first point. Maximum step size ( 0.109) exceeded in Quadratic search. -- Step size scaled by 0.322 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57568 -0.00123 0.00000 0.00052 0.00052 2.57620 r2 2.54109 -0.00024 0.00000 -0.00079 -0.00079 2.54030 r3 2.54601 0.00044 0.00000 -0.00015 -0.00015 2.54586 r4 2.57200 0.00074 0.00000 -0.00044 -0.00044 2.57156 r5 2.65422 0.00055 0.00000 -0.00054 -0.00054 2.65368 r6 2.82702 0.00302 0.00000 0.00409 0.00409 2.83110 r7 3.65434 -0.00422 0.00000 -0.00035 -0.00035 3.65399 r8 3.56629 -0.00036 0.00000 0.00080 0.00080 3.56709 r9 3.55245 -0.00003 0.00000 0.00020 0.00020 3.55264 r10 3.56184 -0.00067 0.00000 -0.00037 -0.00037 3.56147 r11 3.69158 0.00844 0.00000 0.00318 0.00318 3.69476 r12 3.54861 -0.00079 0.00000 0.00001 0.00001 3.54862 r13 3.56108 0.00119 0.00000 0.00079 0.00079 3.56187 r14 3.55494 -0.00016 0.00000 0.00000 0.00000 3.55494 r15 2.82448 -0.00004 0.00000 -0.00001 -0.00001 2.82447 r16 2.01860 -0.00354 0.00000 -0.00183 -0.00183 2.01676 r17 2.01953 0.00004 0.00000 0.00004 0.00004 2.01957 r18 2.02118 -0.00001 0.00000 -0.00003 -0.00003 2.02115 r19 2.01595 0.00003 0.00000 0.00027 0.00027 2.01622 r20 2.07147 0.00474 0.00000 0.00194 0.00194 2.07341 r21 2.05688 -0.00009 0.00000 -0.00003 -0.00003 2.05685 r22 2.05247 -0.00004 0.00000 -0.00025 -0.00025 2.05222 r23 2.05680 0.00001 0.00000 0.00009 0.00009 2.05689 r24 2.05710 -0.00005 0.00000 0.00002 0.00002 2.05712 r25 2.05670 0.00011 0.00000 0.00005 0.00005 2.05674 r26 2.04938 0.00034 0.00000 -0.00038 -0.00038 2.04900 r27 2.05697 0.00017 0.00000 -0.00001 -0.00001 2.05696 r28 2.05408 0.00059 0.00000 0.00016 0.00016 2.05424 r29 2.05591 0.00003 0.00000 0.00000 0.00000 2.05591 r30 2.05724 0.00004 0.00000 0.00005 0.00005 2.05730 r31 2.05159 0.00051 0.00000 0.00000 0.00000 2.05159 r32 2.05416 0.00004 0.00000 -0.00025 -0.00025 2.05391 r33 2.05728 -0.00029 0.00000 0.00026 0.00026 2.05754 r34 2.05662 0.00049 0.00000 -0.00002 -0.00002 2.05659 r35 2.05273 -0.00239 0.00000 -0.00095 -0.00095 2.05179 r36 2.05525 0.00018 0.00000 0.00004 0.00004 2.05529 r37 2.05357 0.00040 0.00000 0.00024 0.00024 2.05381 r38 2.05669 0.00026 0.00000 0.00011 0.00011 2.05681 r39 2.03974 0.00001 0.00000 -0.00003 -0.00003 2.03971 r40 2.03948 0.00000 0.00000 0.00005 0.00005 2.03952 r41 2.03657 0.00000 0.00000 -0.00001 -0.00001 2.03656 a1 2.11934 -0.00407 0.00000 0.00122 0.00122 2.12055 a2 2.08560 -0.00247 0.00000 -0.00072 -0.00072 2.08488 a3 2.12051 0.00018 0.00000 -0.00085 -0.00085 2.11966 a4 2.10908 -0.00749 0.00000 0.00041 0.00041 2.10949 a5 2.12006 0.02230 0.00000 0.01273 0.01273 2.13279 a6 2.04048 0.01225 0.00000 -0.00073 -0.00073 2.03976 a7 1.89683 -0.00290 0.00000 -0.00087 -0.00087 1.89596 a8 1.87907 0.00025 0.00000 0.00488 0.00488 1.88395 a9 1.96388 -0.00369 0.00000 -0.00183 -0.00183 1.96205 a10 1.89649 0.03243 0.00000 0.01502 0.01502 1.91151 a11 1.92072 -0.00346 0.00000 -0.00052 -0.00052 1.92020 a12 1.89939 0.02075 0.00000 0.01664 0.01664 1.91603 a13 1.91260 0.00210 0.00000 -0.00621 -0.00621 1.90639 a14 2.11213 0.00012 0.00000 0.00024 0.00024 2.11237 a15 2.07353 -0.00266 0.00000 -0.00256 -0.00256 2.07097 a16 2.12484 0.00004 0.00000 -0.00101 -0.00101 2.12382 a17 2.03493 0.00009 0.00000 0.00043 0.00043 2.03536 a18 2.07111 0.00007 0.00000 -0.00082 -0.00082 2.07029 a19 1.86094 -0.01190 0.00000 -0.00838 -0.00838 1.85255 a20 1.90764 -0.00075 0.00000 -0.00094 -0.00094 1.90670 a21 1.99251 0.00006 0.00000 0.00150 0.00150 1.99401 a22 1.94104 0.00035 0.00000 -0.00005 -0.00005 1.94099 a23 1.90775 0.00020 0.00000 -0.00175 -0.00175 1.90600 a24 1.94712 0.00037 0.00000 0.00143 0.00143 1.94854 a25 1.98309 -0.00100 0.00000 0.00033 0.00033 1.98342 a26 1.90783 0.00052 0.00000 0.00158 0.00158 1.90941 a27 1.96018 -0.00159 0.00000 -0.00143 -0.00143 1.95874 a28 1.98261 -0.00003 0.00000 -0.00022 -0.00022 1.98239 a29 1.89877 0.00002 0.00000 -0.00194 -0.00194 1.89683 a30 1.97635 -0.00213 0.00000 0.00037 0.00037 1.97672 a31 1.95896 0.00107 0.00000 0.00136 0.00136 1.96032 a32 1.89978 -0.00168 0.00000 -0.00756 -0.00756 1.89223 a33 1.96390 0.00113 0.00000 0.00433 0.00433 1.96823 a34 1.97264 0.00282 0.00000 0.00382 0.00382 1.97646 a35 1.95719 0.00005 0.00000 0.00111 0.00111 1.95830 a36 1.96254 -0.00236 0.00000 -0.00361 -0.00361 1.95893 a37 1.91680 0.00160 0.00000 0.00248 0.00248 1.91929 a38 1.90416 0.00005 0.00000 -0.00024 -0.00024 1.90392 a39 1.90385 0.00003 0.00000 0.00018 0.00018 1.90403 a40 1.89930 0.00001 0.00000 -0.00012 -0.00012 1.89918 d1 -0.00571 -0.00178 0.00000 0.00315 0.00315 -0.00256 d2 0.00896 -0.00075 0.00000 -0.00186 -0.00186 0.00710 d3 -0.01920 -0.00769 0.00000 -0.00117 -0.00117 -0.02038 d4 3.06597 -0.00713 0.00000 -0.01487 -0.01487 3.05110 d6 5.66083 -0.00029 0.00000 -0.00428 -0.00428 5.65655 d7 3.62925 -0.00123 0.00000 -0.00167 -0.00167 3.62758 d8 1.50418 0.00103 0.00000 -0.00468 -0.00468 1.49949 d10 3.20046 -0.00226 0.00000 0.01600 0.01600 3.21646 d11 1.12620 0.00668 0.00000 0.01684 0.01684 1.14304 d12 5.32731 0.00008 0.00000 0.01246 0.01246 5.33977 d13 3.13375 0.00001 0.00000 0.00182 0.00182 3.13557 d14 3.14238 0.00548 0.00000 0.00924 0.00924 3.15162 d15 3.12780 -0.00030 0.00000 -0.00184 -0.00184 3.12597 d16 3.15469 0.00011 0.00000 -0.00127 -0.00127 3.15342 d17 3.15738 0.00044 0.00000 -0.00035 -0.00035 3.15703 d18 6.85478 0.02842 0.00000 0.06368 0.06368 6.91846 d19 3.30667 -0.00006 0.00000 0.00330 0.00330 3.30997 d20 1.21579 0.00000 0.00000 0.00337 0.00337 1.21916 d21 5.36600 -0.00009 0.00000 0.00248 0.00248 5.36847 d22 3.00795 0.00000 0.00000 -0.01615 -0.01615 2.99180 d23 0.94644 0.00019 0.00000 -0.01557 -0.01557 0.93087 d24 5.09653 -0.00040 0.00000 -0.01749 -0.01749 5.07904 d25 3.12318 0.00009 0.00000 -0.00197 -0.00197 3.12121 d26 1.05271 -0.00066 0.00000 -0.00258 -0.00258 1.05013 d27 5.20347 0.00028 0.00000 -0.00028 -0.00028 5.20319 d28 3.19421 0.00010 0.00000 -0.00589 -0.00589 3.18832 d29 1.11758 -0.00059 0.00000 -0.00487 -0.00487 1.11271 d30 5.26037 -0.00030 0.00000 -0.00675 -0.00675 5.25363 d31 2.97695 -0.00071 0.00000 -0.02463 -0.02463 2.95232 d32 0.91344 0.00054 0.00000 -0.02149 -0.02149 0.89195 d33 5.04588 -0.00600 0.00000 -0.03090 -0.03090 5.01498 d34 1.08538 -0.00048 0.00000 -0.00960 -0.00960 1.07577 d35 -1.04131 0.00060 0.00000 -0.00713 -0.00713 -1.04844 d36 3.16044 -0.00012 0.00000 -0.00686 -0.00686 3.15358 d37 -2.01634 0.00003 0.00000 -0.00236 -0.00236 -2.01870 d38 2.15713 0.00000 0.00000 -0.00239 -0.00239 2.15474 d39 0.07186 0.00000 0.00000 -0.00272 -0.00272 0.06914 d5 8.85960 0.01683 0.00000 0.05106 0.05106 8.91066 d9 5.23599 -0.08166 0.00000 0.00000 0.00000 5.23599 Item Value Threshold Converged? Maximum Force 0.032426 0.002500 NO RMS Force 0.005723 0.001667 NO Maximum Displacement 0.063683 0.010000 NO RMS Displacement 0.009956 0.006667 NO Predicted change in Energy=-3.788475D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.363266( 1) 3 3 N 2 1.344269( 2) 1 121.499( 42) 4 4 C 3 1.347211( 3) 2 119.455( 43) 1 -0.147( 82) 0 5 5 C 4 1.360813( 4) 3 121.447( 44) 2 0.407( 83) 0 6 6 C 1 1.404266( 5) 2 120.865( 45) 3 -1.167( 84) 0 7 7 C 6 1.498156( 6) 1 122.200( 46) 2 174.815( 85) 0 8 8 Si 7 1.933608( 7) 6 116.869( 47) 1 510.543( 86) 0 9 9 C 8 1.887624( 8) 7 108.631( 48) 6 324.097( 87) 0 10 10 C 8 1.879978( 9) 7 107.942( 49) 6 207.845( 88) 0 11 11 C 8 1.884650( 10) 7 112.417( 50) 6 85.915( 89) 0 12 12 Si 7 1.955183( 11) 6 109.521( 51) 1 300.000( 90) 0 13 13 C 12 1.877848( 12) 7 110.019( 52) 6 184.289( 91) 0 14 14 C 12 1.884860( 13) 7 109.780( 53) 6 65.491( 92) 0 15 15 C 12 1.881192( 14) 7 109.228( 54) 6 305.946( 93) 0 16 16 C 3 1.494647( 15) 2 121.030( 55) 1 179.655( 94) 0 17 17 H 1 1.067226( 16) 2 118.658( 56) 3 180.574( 95) 0 18 18 H 2 1.068709( 17) 1 121.686( 57) 6 179.105( 96) 0 19 19 H 4 1.069546( 18) 3 116.617( 58) 2 180.678( 97) 0 20 20 H 5 1.066936( 19) 4 118.619( 59) 3 180.884( 98) 0 21 21 H 7 1.097203( 20) 6 106.144( 60) 1 396.399( 99) 0 22 22 H 9 1.088438( 21) 8 109.246( 61) 7 189.648(100) 0 23 23 H 9 1.085990( 22) 8 114.248( 62) 7 69.853(101) 0 24 24 H 9 1.088459( 23) 8 111.210( 63) 7 307.591(102) 0 25 25 H 10 1.088582( 24) 8 109.206( 64) 7 171.418(103) 0 26 26 H 10 1.088383( 25) 8 111.643( 65) 7 53.335(104) 0 27 27 H 10 1.084285( 26) 8 113.642( 66) 7 291.008(105) 0 28 28 H 11 1.088495( 27) 8 109.401( 67) 7 178.832(106) 0 29 29 H 11 1.087055( 28) 8 112.228( 68) 7 60.168(107) 0 30 30 H 11 1.087941( 29) 8 113.582( 69) 7 298.121(108) 0 31 31 H 13 1.088676( 30) 12 108.681( 70) 7 182.677(109) 0 32 32 H 13 1.085655( 31) 12 113.258( 71) 7 63.754(110) 0 33 33 H 13 1.086882( 32) 12 112.318( 72) 7 301.011(111) 0 34 34 H 14 1.088805( 33) 12 108.417( 73) 7 169.156(112) 0 35 35 H 14 1.088302( 34) 12 112.771( 74) 7 51.105(113) 0 36 36 H 14 1.085758( 35) 12 113.243( 75) 7 287.337(114) 0 37 37 H 15 1.087611( 36) 12 112.202( 76) 7 61.637(115) 0 38 38 H 15 1.086827( 37) 12 112.239( 77) 7 -60.071(116) 0 39 39 H 15 1.088416( 38) 12 109.967( 78) 7 180.687(117) 0 40 40 H 16 1.079368( 39) 3 109.087( 79) 2 -115.663(118) 0 41 41 H 16 1.079268( 40) 3 109.093( 80) 2 123.457(119) 0 42 42 H 16 1.077699( 41) 3 108.815( 81) 2 3.961(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.363266 3 7 0 1.146193 0.000000 2.065620 4 6 0 2.323958 -0.003001 1.411527 5 6 0 2.380988 0.002198 0.051920 6 6 0 1.205143 0.024558 -0.720409 7 6 0 1.245038 -0.089216 -2.213705 8 14 0 2.709789 0.791056 -3.118396 9 6 0 3.104064 2.396342 -2.206951 10 6 0 2.130502 1.250750 -4.846812 11 6 0 4.251381 -0.289251 -3.209701 12 14 0 0.449769 -1.789479 -2.760874 13 6 0 0.610108 -2.005639 -4.619336 14 6 0 -1.384370 -1.804772 -2.326825 15 6 0 1.307989 -3.195635 -1.852540 16 6 0 1.133979 0.007713 3.560197 17 1 0 -0.936443 0.009387 -0.511818 18 1 0 -0.909395 -0.004319 1.924624 19 1 0 3.207079 -0.014173 2.014769 20 1 0 3.337973 -0.014939 -0.419503 21 1 0 0.365350 0.451643 -2.584480 22 1 0 3.805267 2.981936 -2.798635 23 1 0 3.554571 2.254880 -1.228991 24 1 0 2.210927 3.004614 -2.076354 25 1 0 2.881907 1.879788 -5.320850 26 1 0 1.206109 1.824689 -4.820976 27 1 0 1.973893 0.395552 -5.494720 28 1 0 5.035346 0.243875 -3.744486 29 1 0 4.072382 -1.216586 -3.747938 30 1 0 4.656978 -0.552157 -2.235029 31 1 0 0.119376 -2.934196 -4.906004 32 1 0 1.640156 -2.071262 -4.955998 33 1 0 0.125904 -1.204309 -5.171359 34 1 0 -1.844422 -2.666641 -2.807479 35 1 0 -1.910507 -0.923980 -2.689850 36 1 0 -1.571884 -1.904768 -1.262066 37 1 0 1.187312 -3.122484 -0.774124 38 1 0 2.372575 -3.235147 -2.067687 39 1 0 0.882296 -4.149759 -2.157632 40 1 0 1.575722 0.927557 3.912025 41 1 0 1.690681 -0.843093 3.922180 42 1 0 0.113280 -0.057803 3.899780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363266 0.000000 3 N 2.362318 1.344269 0.000000 4 C 2.719044 2.324461 1.347211 0.000000 5 C 2.381555 2.718223 2.362142 1.360813 0.000000 6 C 1.404266 2.407213 2.786761 2.407832 1.406983 7 C 2.541372 3.788510 4.281397 3.783360 2.536098 8 Si 4.206319 5.296605 5.472168 4.615148 3.283490 9 C 4.499811 5.303218 5.275469 4.411213 3.370054 10 C 5.440129 6.683449 7.093304 6.385619 5.061541 11 C 5.334799 6.250595 6.128203 5.015242 3.771138 12 Si 3.320686 4.518082 5.194448 4.910501 3.853767 13 C 5.072779 6.339270 6.999901 6.581729 5.384056 14 C 3.253889 4.334796 5.380940 5.565371 4.806400 15 C 3.918523 4.718509 5.058680 4.677526 3.873555 16 C 3.736438 2.472341 1.494647 2.456205 3.723314 17 H 1.067226 2.095937 3.313706 3.785449 3.364996 18 H 2.128660 1.068709 2.060422 3.273811 3.785985 19 H 3.787460 3.272616 2.061562 1.069546 2.129665 20 H 3.364263 3.784250 3.313602 2.093093 1.066936 21 H 2.648962 3.990259 4.736785 4.473357 3.348940 22 H 5.586086 6.379140 6.294728 5.369319 4.362691 23 H 4.385188 4.943608 4.662535 3.685753 2.844750 24 H 4.269327 5.074140 5.226597 4.606934 3.684151 25 H 6.336438 7.517740 7.817049 7.012925 5.713398 26 H 5.293958 6.559652 7.124485 6.590458 5.333566 27 H 5.851894 7.147355 7.615792 6.926589 5.575452 28 H 6.279759 7.176582 6.995880 5.830699 4.638613 29 H 5.666694 6.647465 6.621187 5.581206 4.334186 30 H 5.194967 5.911011 5.579075 4.363706 3.273771 31 H 5.717747 6.922970 7.633309 7.305018 6.190178 32 H 5.616240 6.849332 7.337387 6.729835 5.470586 33 H 5.311230 6.645866 7.407106 7.043364 5.815815 34 H 4.288917 5.282801 6.308871 6.501569 5.757860 35 H 3.426232 4.575099 5.728145 5.966589 5.176102 36 H 2.773404 3.604349 4.699955 5.093369 4.581296 37 H 3.429123 3.965861 4.220869 3.974947 3.445409 38 H 4.513382 5.278895 5.390215 4.749112 3.869523 39 H 4.759656 5.513227 5.926719 5.657994 4.936289 40 H 4.318241 3.136787 2.110467 2.770971 4.050328 41 H 4.353470 3.180762 2.110471 2.722163 4.021188 42 H 3.901853 2.539700 2.105800 3.328889 4.466780 6 7 8 9 10 6 C 0.000000 7 C 1.498156 0.000000 8 Si 2.932886 1.933608 0.000000 9 C 3.382464 3.103872 1.887624 0.000000 10 C 4.403072 3.084284 1.879978 3.037939 0.000000 11 C 3.946468 3.173344 1.884650 3.087759 3.090285 12 Si 2.832812 1.955183 3.448866 4.987305 4.052036 13 C 4.435922 3.140521 3.805652 5.605074 3.601029 14 C 3.554237 3.141610 4.911929 6.148964 5.295363 15 C 3.414959 3.127977 4.411478 5.884020 5.423332 16 C 4.281230 5.775784 6.906548 6.545745 8.556635 17 H 2.151774 2.768575 4.549754 4.989662 5.453376 18 H 3.386488 4.666322 6.258047 6.240267 7.527849 19 H 3.389756 4.662106 5.219681 4.862522 7.059770 20 H 2.154313 2.757726 2.885874 3.010641 4.760360 21 H 2.088640 1.097203 2.428304 3.380079 2.978671 22 H 4.452612 4.040902 2.470278 1.088438 3.161784 23 H 3.279146 3.434878 2.535012 1.085990 4.015579 24 H 3.425043 3.244008 2.496908 1.088459 3.279930 25 H 5.236170 4.026247 2.462878 3.164262 1.088582 26 H 4.478294 3.234564 2.495642 3.280571 1.088383 27 H 4.850016 3.395774 2.518905 4.011218 1.084285 28 H 4.885038 4.101302 2.469740 3.275208 3.266043 29 H 4.350567 3.408622 2.506713 4.045433 3.326585 30 H 3.813376 3.443269 2.525095 3.332563 4.056472 31 H 5.239497 4.075475 4.876812 6.678914 4.643480 32 H 4.745726 3.406581 3.565637 5.446079 3.359780 33 H 4.741923 3.353149 3.856501 5.533700 3.186072 34 H 4.571463 4.066996 5.726533 7.105065 5.941789 35 H 3.806008 3.298637 4.946932 6.033543 5.070669 36 H 3.424555 3.483805 5.389448 6.423149 6.042794 37 H 3.147551 3.358041 4.809297 6.015344 6.049923 38 H 3.715338 3.345077 4.174687 5.680505 5.282557 39 H 4.426598 4.077099 5.354854 6.913040 6.160780 40 H 4.734150 6.218340 7.122609 6.475726 8.782338 41 H 4.747862 6.198065 7.299228 7.075156 9.026231 42 H 4.748167 6.217441 7.531083 7.229093 9.071074 11 12 13 14 15 11 C 0.000000 12 Si 4.111494 0.000000 13 C 4.265200 1.877848 0.000000 14 C 5.902369 1.884860 3.045307 0.000000 15 C 4.353447 1.881192 3.091648 3.067286 0.000000 16 C 7.459081 6.607116 8.439952 6.654638 6.292014 17 H 5.855021 3.196210 4.829478 2.605007 4.136082 18 H 7.285333 5.194999 7.009820 4.641341 5.419249 19 H 5.334915 5.793206 7.397401 6.567883 5.355775 20 H 2.948689 4.119797 5.389131 5.398324 4.036243 21 H 4.005129 2.249638 3.199809 2.866934 3.837569 22 H 3.326960 5.833284 6.196766 7.075840 6.730073 23 H 3.298690 5.323842 6.190018 6.486844 5.928242 24 H 4.037012 5.153016 5.842261 6.009915 6.269647 25 H 3.322219 5.092376 4.555188 6.382890 6.345574 26 H 4.042107 4.228271 3.881660 5.109242 5.833150 27 H 3.298062 3.817228 2.896882 5.114188 5.158054 28 H 1.088495 5.111706 5.040676 6.886180 5.413213 29 H 1.087055 3.798134 3.656403 5.669362 3.892433 30 H 1.087941 4.416796 4.916777 6.170523 4.283690 31 H 5.191016 2.453797 1.088676 3.192024 3.287064 32 H 3.611594 2.512965 1.085655 4.016382 3.317529 33 H 4.658861 2.501550 1.086882 3.276104 4.046883 34 H 6.555347 2.456603 3.121613 1.088805 3.336082 35 H 6.216267 2.514962 3.353565 1.088302 4.027433 36 H 6.349298 2.519285 4.005312 1.085758 3.210711 37 H 4.831952 2.503607 4.045512 3.280365 1.087611 38 H 3.675923 2.503527 3.336000 4.028370 1.086827 39 H 5.230785 2.474248 3.275870 3.265787 1.088416 40 H 7.704463 7.292300 9.073046 7.426373 7.092433 41 H 7.597871 6.862850 8.687729 7.030706 6.247263 42 H 8.229348 6.890301 8.753070 6.638182 6.660519 16 17 18 19 20 16 C 0.000000 17 H 4.568145 0.000000 18 H 2.617369 2.436630 0.000000 19 H 2.585840 4.853140 4.117473 0.000000 20 H 4.549298 4.275481 4.851306 2.437789 0.000000 21 H 6.208456 2.487204 4.707961 5.426371 3.706927 22 H 7.511094 6.045610 7.311288 5.701172 3.854854 23 H 5.817676 5.072059 5.914073 3.973831 2.419559 24 H 6.473943 4.617910 5.898975 5.180993 3.623960 25 H 9.242993 6.419112 8.391706 7.583148 5.274580 26 H 8.576168 5.143413 7.302310 7.356134 5.225135 27 H 9.102054 5.783467 7.969937 7.621092 5.271342 28 H 8.284615 6.794660 8.218294 6.047989 3.742136 29 H 7.971321 6.088006 7.646283 5.950071 3.614110 30 H 6.805117 5.879724 6.970462 4.522435 2.307491 31 H 9.020023 5.393358 7.503334 8.121425 6.245808 32 H 8.780884 5.542446 7.623347 7.434949 5.262208 33 H 8.872727 4.930818 7.270818 7.908887 5.857655 34 H 7.521326 3.640826 5.509541 7.470431 6.292152 35 H 7.014274 2.561991 4.810548 7.010768 5.790282 36 H 5.850940 2.151894 3.769031 6.095120 5.328045 37 H 5.346710 3.793119 4.626269 4.638855 3.795778 38 H 6.612362 4.888489 6.094926 5.266642 3.744094 39 H 7.074001 4.828562 6.087663 6.317961 5.113529 40 H 1.079368 5.169564 3.315715 2.673530 4.770321 41 H 1.079268 5.223872 3.384401 2.573866 4.716950 42 H 1.077699 4.535265 2.224853 3.623087 5.390425 21 22 23 24 25 21 H 0.000000 22 H 4.275661 0.000000 23 H 3.906423 1.747925 0.000000 24 H 3.190926 1.750463 1.756560 0.000000 25 H 3.982509 2.903256 4.163710 3.498886 0.000000 26 H 2.755729 3.490660 4.313084 3.151956 1.749632 27 H 3.325665 4.160792 4.914476 4.306809 1.748621 28 H 4.816394 3.147175 3.544651 4.287387 3.130245 29 H 4.228322 4.312785 4.320219 4.906906 3.671350 30 H 4.421290 3.678706 3.179130 4.319602 4.311325 31 H 4.112649 7.281993 7.228243 6.902968 5.565799 32 H 3.689753 5.905653 6.022546 5.863671 4.157626 33 H 3.080820 6.057407 6.266100 5.625069 4.138786 34 H 3.828383 7.989086 7.474097 7.010245 7.023193 35 H 2.661384 6.923733 6.488939 5.726817 6.144144 36 H 3.324805 7.426619 6.601841 6.250980 7.115676 37 H 4.089913 6.943794 5.892950 6.347040 6.969010 38 H 4.229473 6.421761 5.678108 6.241860 6.083177 39 H 4.649982 7.734063 7.001630 7.277150 7.096466 40 H 6.625411 7.363715 5.666364 6.370113 9.373305 41 H 6.765314 8.016962 6.293337 7.145482 9.709104 42 H 6.509125 8.230404 6.595095 7.035105 9.820366 26 27 28 29 30 26 H 0.000000 27 H 1.756660 0.000000 28 H 4.280288 3.529705 0.000000 29 H 4.314659 3.170787 1.749359 0.000000 30 H 4.923923 4.326972 1.747939 1.752744 0.000000 31 H 4.882131 3.856559 5.967916 4.462910 5.779105 32 H 3.922379 2.546914 4.284266 2.847034 4.337346 33 H 3.234878 2.465600 5.313739 4.195351 5.438563 34 H 5.790678 5.583710 7.528632 6.164065 6.860536 35 H 4.670136 4.969610 7.121869 6.082773 6.593707 36 H 5.855931 5.981585 7.377979 6.205714 6.447863 37 H 6.391547 5.939639 5.912934 4.560663 4.558444 38 H 5.877345 5.008540 4.691012 3.128446 3.527738 39 H 6.549220 5.743483 6.250597 4.616192 5.215071 40 H 8.786738 9.430186 8.429626 8.337007 7.033489 41 H 9.153941 9.502234 8.434812 8.040069 6.840671 42 H 8.988306 9.587703 9.096843 8.689353 7.650193 31 32 33 34 35 31 H 0.000000 32 H 1.749265 0.000000 33 H 1.750133 1.758109 0.000000 34 H 2.886502 4.136774 3.407129 0.000000 35 H 3.615623 4.365648 3.222334 1.747876 0.000000 36 H 4.147091 4.897964 4.319224 1.744428 1.764986 37 H 4.271812 4.335690 4.913416 3.678824 4.254399 38 H 3.636417 3.198970 4.336429 4.318977 4.906462 39 H 3.100514 3.567262 4.281396 3.171267 4.299843 40 H 9.736104 9.361565 9.442176 8.352688 7.691992 41 H 9.207526 8.962868 9.234254 7.817327 7.529544 42 H 9.263666 9.209244 9.143315 7.458282 6.947604 36 37 38 39 40 36 H 0.000000 37 H 3.055173 0.000000 38 H 4.240011 1.758081 0.000000 39 H 3.444564 1.749979 1.750868 0.000000 40 H 6.685859 6.205939 7.329395 7.943596 0.000000 41 H 6.216743 5.244451 6.485785 6.967901 1.774407 42 H 5.735479 5.691326 7.128155 7.350356 1.763469 41 42 41 H 0.000000 42 H 1.762207 0.000000 Interatomic angles: C1-C2-N3=121.4988 C2-N3-C4=119.4548 N3-C4-C5=121.4474 C2-C1-C6=120.8648 C1-C6-C7=122.2 C6-C7-Si8=116.8694 C7-Si8-C9=108.6307 C7-Si8-C10=107.9421 C9-Si8-C10=107.478 C7-Si8-C11=112.417 C9-Si8-C11=109.8779 C10-Si8-C11=110.3447 C6-C7-Si12=109.5213 Si8-C7-Si12=124.965 C7-Si12-C13=110.0194 C7-Si12-C14=109.7802 C13-Si12-C14=108.0627 C7-Si12-C15=109.2282 C13-Si12-C15=110.6629 C14-Si12-C15=109.0673 C2-N3-C16=121.0301 C4-N3-C16=119.5148 C2-C1-H17=118.6578 C6-C1-H17=120.4542 C1-C2-H18=121.6862 N3-C2-H18=116.8145 N3-C4-H19=116.6173 C5-C4-H19=121.9348 C4-C5-H20=118.6191 C6-C7-H21=106.1436 Si8-C7-H21=102.9927 Si12-C7-H21= 90.4577 Si8-C9-H22=109.2458 Si8-C9-H23=114.2482 H22-C9-H23=106.9996 Si8-C9-H24=111.2103 H22-C9-H24=107.0487 H23-C9-H24=107.7667 Si8-C10-H25=109.2057 Si8-C10-H26=111.6433 H25-C10-H26=106.9703 Si8-C10-H27=113.6418 H25-C10-H27=107.1727 H26-C10-H27=107.9044 Si8-C11-H28=109.4011 Si8-C11-H29=112.2277 H28-C11-H29=107.0468 Si8-C11-H30=113.5824 H28-C11-H30=106.8582 H29-C11-H30=107.387 Si12-C13-H31=108.6806 Si12-C13-H32=113.2577 H31-C13-H32=107.1253 Si12-C13-H33=112.318 H31-C13-H33=107.1148 H32-C13-H33=108.0439 Si12-C14-H34=108.4166 Si12-C14-H35=112.7715 H34-C14-H35=106.805 Si12-C14-H36=113.243 H34-C14-H36=106.6808 H35-C14-H36=108.5519 Si12-C15-H37=112.2021 Si12-C15-H38=112.2387 H37-C15-H38=107.9035 Si12-C15-H39=109.967 H37-C15-H39=107.0677 H38-C15-H39=107.2025 N3-C16-H40=109.0865 N3-C16-H41=109.0927 H40-C16-H41=110.5719 N3-C16-H42=108.8149 H40-C16-H42=109.6768 H41-C16-H42=109.568 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.690125 0.685753 -1.053173 2 6 0 3.039193 0.604099 -0.874726 3 7 0 3.579562 -0.243290 0.018017 4 6 0 2.773202 -1.029490 0.757375 5 6 0 1.420319 -0.991811 0.615595 6 6 0 0.815826 -0.135252 -0.322752 7 6 0 -0.673004 0.006832 -0.410320 8 14 0 -1.721807 -1.592284 -0.124526 9 6 0 -0.792600 -3.062129 -0.858865 10 6 0 -3.331012 -1.407696 -1.078834 11 6 0 -2.074334 -1.903950 1.700438 12 14 0 -1.192379 1.803944 0.158344 13 6 0 -3.063956 1.955872 0.179140 14 6 0 -0.516115 3.077467 -1.055537 15 6 0 -0.479794 2.143589 1.865900 16 6 0 5.060608 -0.329696 0.199695 17 1 0 1.310474 1.367703 -1.781033 18 1 0 3.717203 1.212485 -1.433572 19 1 0 3.250431 -1.678186 1.461204 20 1 0 0.823811 -1.623807 1.234555 21 1 0 -0.894102 0.263616 -1.453887 22 1 0 -1.443392 -3.934577 -0.858297 23 1 0 0.107292 -3.336929 -0.316598 24 1 0 -0.512354 -2.873726 -1.893616 25 1 0 -3.869981 -2.353267 -1.058349 26 1 0 -3.151938 -1.166713 -2.124987 27 1 0 -3.993902 -0.652474 -0.671540 28 1 0 -2.682618 -2.800752 1.803182 29 1 0 -2.629290 -1.088416 2.157184 30 1 0 -1.177722 -2.060890 2.296318 31 1 0 -3.327959 2.976231 0.451877 32 1 0 -3.539398 1.298849 0.900890 33 1 0 -3.504726 1.760954 -0.795047 34 1 0 -0.972882 4.040603 -0.833664 35 1 0 -0.760215 2.844348 -2.090174 36 1 0 0.557846 3.216343 -0.976840 37 1 0 0.607342 2.111917 1.871296 38 1 0 -0.838338 1.436507 2.609321 39 1 0 -0.772087 3.137483 2.199649 40 1 0 5.395266 -1.313360 -0.092612 41 1 0 5.301055 -0.139252 1.234458 42 1 0 5.531106 0.413567 -0.422902 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5393940 0.3116001 0.2366225 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1421.4419874762 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.66688651 A.U. after 12 cycles Convg = 0.9035D-08 -V/T = 2.0050 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000999128 0.010755759 0.000527909 2 6 0.000091321 -0.000043910 -0.000250889 3 7 -0.000055467 -0.000099888 0.000239154 4 6 -0.000153970 0.000204555 -0.000171722 5 6 0.000131369 -0.000327373 -0.000228775 6 6 0.005612352 -0.016552349 0.000416801 7 6 -0.019436854 0.009692455 -0.001583911 8 14 -0.000381457 -0.004779151 -0.001585544 9 6 -0.000547795 -0.000202357 0.000499381 10 6 -0.000038430 0.000254259 0.000108702 11 6 -0.000110885 0.000448139 0.000377717 12 14 0.016253432 -0.010266177 0.000181093 13 6 -0.000863126 0.000885330 0.000179608 14 6 -0.000291761 0.000718113 0.000297720 15 6 -0.001485002 -0.001273826 -0.000593819 16 6 0.000043369 0.000015010 -0.000036739 17 1 0.000670216 0.000985018 0.001045329 18 1 -0.000017188 0.000047251 -0.000009554 19 1 0.000010047 -0.000065722 -0.000014860 20 1 -0.000439743 -0.000509202 0.000479298 21 1 0.001467101 0.011230283 0.001810636 22 1 -0.000045324 -0.000218832 -0.000180926 23 1 -0.000026231 0.000323913 -0.000168833 24 1 0.000084681 0.000099819 0.000012646 25 1 -0.000054935 -0.000008366 -0.000027793 26 1 -0.000017463 0.000078843 -0.000097531 27 1 0.000195080 -0.000402844 0.000031546 28 1 0.000199852 -0.000101424 -0.000024297 29 1 -0.000713099 -0.000415638 -0.000139208 30 1 -0.000000908 -0.000149894 -0.000039264 31 1 0.000019554 -0.000028061 -0.000015463 32 1 0.000659280 0.000300565 0.000490727 33 1 -0.000047833 -0.000191826 -0.000291535 34 1 0.000507286 0.000211858 -0.000345727 35 1 -0.000480304 0.000072237 0.000017656 36 1 -0.000521067 -0.001264455 -0.001042339 37 1 0.000078211 0.000176154 0.000129639 38 1 0.000398754 0.000778788 -0.000350836 39 1 0.000309772 -0.000362275 0.000331660 40 1 0.000003752 0.000005469 0.000028920 41 1 -0.000010922 0.000005358 -0.000025778 42 1 0.000003465 -0.000025605 0.000019201 ------------------------------------------------------------------- Cartesian Forces: Max 0.019436854 RMS 0.003382501 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000028( 1) 3 N 2 -0.000248( 2) 1 0.000354( 42) 4 C 3 -0.000425( 3) 2 -0.000745( 43) 1 -0.004306( 82) 0 5 C 4 -0.000266( 4) 3 -0.000274( 44) 2 -0.001791( 83) 0 6 C 1 0.001251( 5) 2 0.000217( 45) 3 -0.006134( 84) 0 7 C 6 0.001456( 6) 1 0.005817( 46) 2 -0.003802( 85) 0 8 Si 7 -0.002836( 7) 6 0.011991( 47) 1 0.012593( 86) 0 9 C 8 -0.000031( 8) 7 -0.000765( 48) 6 -0.001323( 87) 0 10 C 8 -0.000059( 9) 7 0.000075( 49) 6 -0.001148( 88) 0 11 C 8 -0.000394( 10) 7 -0.003120( 50) 6 0.001389( 89) 0 12 Si 7 0.003278( 11) 6 0.014715( 51) 1 -0.063316( 90) 0 13 C 12 -0.000491( 12) 7 -0.002985( 52) 6 -0.000652( 91) 0 14 C 12 0.000520( 13) 7 0.005566( 53) 6 0.003103( 92) 0 15 C 12 -0.000043( 14) 7 0.001488( 54) 6 -0.000866( 93) 0 16 C 3 -0.000015( 15) 2 0.000149( 55) 1 0.000102( 94) 0 17 H 1 -0.001081( 16) 2 -0.001211( 56) 3 0.001755( 95) 0 18 H 2 0.000009( 17) 1 -0.000034( 57) 6 -0.000081( 96) 0 19 H 4 0.000001( 18) 3 0.000036( 58) 2 0.000119( 97) 0 20 H 5 -0.000598( 19) 4 -0.000489( 59) 3 0.000913( 98) 0 21 H 7 0.003748( 20) 6 -0.007902( 60) 1 0.020211( 99) 0 22 H 9 -0.000049( 21) 8 -0.000582( 61) 7 0.000038( 100) 0 23 H 9 -0.000205( 22) 8 0.000614( 62) 7 0.000095( 101) 0 24 H 9 -0.000012( 23) 8 0.000250( 63) 7 -0.000095( 102) 0 25 H 10 -0.000031( 24) 8 0.000110( 64) 7 -0.000015( 103) 0 26 H 10 0.000054( 25) 8 0.000209( 65) 7 0.000101( 104) 0 27 H 10 0.000271( 26) 8 -0.000662( 66) 7 -0.000288( 105) 0 28 H 11 0.000106( 27) 8 0.000409( 67) 7 0.000008( 106) 0 29 H 11 0.000541( 28) 8 -0.001205( 68) 7 -0.000481( 107) 0 30 H 11 0.000001( 29) 8 0.000195( 69) 7 0.000231( 108) 0 31 H 13 0.000019( 30) 12 0.000031( 70) 7 -0.000056( 109) 0 32 H 13 0.000455( 31) 12 -0.001437( 71) 7 -0.000491( 110) 0 33 H 13 0.000028( 32) 12 0.000657( 72) 7 -0.000275( 111) 0 34 H 14 -0.000229( 33) 12 -0.001090( 73) 7 -0.000581( 112) 0 35 H 14 0.000285( 34) 12 0.000804( 74) 7 0.000088( 113) 0 36 H 14 -0.000816( 35) 12 0.001338( 75) 7 -0.002575( 114) 0 37 H 15 0.000132( 36) 12 -0.000185( 76) 7 -0.000321( 115) 0 38 H 15 0.000432( 37) 12 -0.001626( 77) 7 0.000521( 116) 0 39 H 15 0.000103( 38) 12 0.001175( 78) 7 -0.000024( 117) 0 40 H 16 0.000016( 39) 3 0.000051( 79) 2 -0.000002( 118) 0 41 H 16 -0.000019( 40) 3 -0.000042( 80) 2 -0.000012( 119) 0 42 H 16 0.000004( 41) 3 0.000038( 81) 2 0.000050( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.063315807 RMS 0.006609953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 2 out of a maximum of 130 on scan point 16 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 Trust test= 9.26D-01 RLast= 1.09D-01 DXMaxT set to 1.54D-01 Maximum step size ( 0.154) exceeded in linear search. -- Step size scaled by 0.761 Quartic linear search produced a step of 1.41421. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57620 0.00003 0.00073 0.00000 0.00073 2.57693 r2 2.54030 -0.00025 -0.00112 0.00000 -0.00112 2.53918 r3 2.54586 -0.00042 -0.00021 0.00000 -0.00021 2.54565 r4 2.57156 -0.00027 -0.00062 0.00000 -0.00062 2.57094 r5 2.65368 0.00125 -0.00077 0.00000 -0.00077 2.65291 r6 2.83110 0.00146 0.00578 0.00000 0.00578 2.83688 r7 3.65399 -0.00284 -0.00050 0.00000 -0.00050 3.65349 r8 3.56709 -0.00003 0.00113 0.00000 0.00113 3.56823 r9 3.55264 -0.00006 0.00028 0.00000 0.00028 3.55292 r10 3.56147 -0.00039 -0.00052 0.00000 -0.00052 3.56095 r11 3.69476 0.00328 0.00450 0.00000 0.00450 3.69926 r12 3.54862 -0.00049 0.00002 0.00000 0.00002 3.54864 r13 3.56187 0.00052 0.00112 0.00000 0.00112 3.56299 r14 3.55494 -0.00004 0.00000 0.00000 0.00000 3.55494 r15 2.82447 -0.00001 -0.00001 0.00000 -0.00001 2.82446 r16 2.01676 -0.00108 -0.00259 0.00000 -0.00259 2.01417 r17 2.01957 0.00001 0.00006 0.00000 0.00006 2.01963 r18 2.02115 0.00000 -0.00004 0.00000 -0.00004 2.02111 r19 2.01622 -0.00060 0.00038 0.00000 0.00038 2.01660 r20 2.07341 0.00375 0.00274 0.00000 0.00274 2.07616 r21 2.05685 -0.00005 -0.00004 0.00000 -0.00004 2.05681 r22 2.05222 -0.00021 -0.00035 0.00000 -0.00035 2.05187 r23 2.05689 -0.00001 0.00013 0.00000 0.00013 2.05702 r24 2.05712 -0.00003 0.00003 0.00000 0.00003 2.05715 r25 2.05674 0.00005 0.00007 0.00000 0.00007 2.05681 r26 2.04900 0.00027 -0.00054 0.00000 -0.00054 2.04847 r27 2.05696 0.00011 -0.00001 0.00000 -0.00001 2.05694 r28 2.05424 0.00054 0.00022 0.00000 0.00022 2.05446 r29 2.05591 0.00000 0.00000 0.00000 0.00000 2.05591 r30 2.05730 0.00002 0.00008 0.00000 0.00008 2.05737 r31 2.05159 0.00046 0.00001 0.00000 0.00001 2.05160 r32 2.05391 0.00003 -0.00035 0.00000 -0.00035 2.05356 r33 2.05754 -0.00023 0.00037 0.00000 0.00037 2.05791 r34 2.05659 0.00028 -0.00003 0.00000 -0.00003 2.05656 r35 2.05179 -0.00082 -0.00134 0.00000 -0.00134 2.05045 r36 2.05529 0.00013 0.00005 0.00000 0.00005 2.05534 r37 2.05381 0.00043 0.00033 0.00000 0.00033 2.05414 r38 2.05681 0.00010 0.00016 0.00000 0.00016 2.05697 r39 2.03971 0.00002 -0.00004 0.00000 -0.00004 2.03967 r40 2.03952 -0.00002 0.00006 0.00000 0.00006 2.03958 r41 2.03656 0.00000 -0.00002 0.00000 -0.00002 2.03654 a1 2.12055 0.00035 0.00172 0.00000 0.00172 2.12228 a2 2.08488 -0.00074 -0.00102 0.00000 -0.00102 2.08386 a3 2.11966 -0.00027 -0.00120 0.00000 -0.00120 2.11846 a4 2.10949 0.00022 0.00058 0.00000 0.00058 2.11007 a5 2.13279 0.00582 0.01801 0.00000 0.01801 2.15080 a6 2.03976 0.01199 -0.00103 0.00000 -0.00103 2.03873 a7 1.89596 -0.00076 -0.00123 0.00000 -0.00123 1.89473 a8 1.88395 0.00007 0.00689 0.00000 0.00689 1.89084 a9 1.96205 -0.00312 -0.00259 0.00000 -0.00259 1.95946 a10 1.91151 0.01471 0.02124 0.00000 0.02124 1.93275 a11 1.92020 -0.00298 -0.00073 0.00000 -0.00073 1.91947 a12 1.91603 0.00557 0.02353 0.00000 0.02353 1.93956 a13 1.90639 0.00149 -0.00878 0.00000 -0.00878 1.89762 a14 2.11237 0.00015 0.00034 0.00000 0.00034 2.11271 a15 2.07097 -0.00121 -0.00362 0.00000 -0.00362 2.06735 a16 2.12382 -0.00003 -0.00144 0.00000 -0.00144 2.12239 a17 2.03536 0.00004 0.00061 0.00000 0.00061 2.03596 a18 2.07029 -0.00049 -0.00115 0.00000 -0.00115 2.06914 a19 1.85255 -0.00790 -0.01185 0.00000 -0.01185 1.84070 a20 1.90670 -0.00058 -0.00133 0.00000 -0.00133 1.90537 a21 1.99401 0.00061 0.00212 0.00000 0.00212 1.99613 a22 1.94099 0.00025 -0.00007 0.00000 -0.00007 1.94092 a23 1.90600 0.00011 -0.00248 0.00000 -0.00248 1.90352 a24 1.94854 0.00021 0.00202 0.00000 0.00202 1.95056 a25 1.98342 -0.00066 0.00047 0.00000 0.00047 1.98390 a26 1.90941 0.00041 0.00223 0.00000 0.00223 1.91164 a27 1.95874 -0.00120 -0.00203 0.00000 -0.00203 1.95671 a28 1.98239 0.00019 -0.00031 0.00000 -0.00031 1.98208 a29 1.89683 0.00003 -0.00274 0.00000 -0.00274 1.89409 a30 1.97672 -0.00144 0.00053 0.00000 0.00053 1.97725 a31 1.96032 0.00066 0.00193 0.00000 0.00193 1.96225 a32 1.89223 -0.00109 -0.01069 0.00000 -0.01069 1.88154 a33 1.96823 0.00080 0.00613 0.00000 0.00613 1.97436 a34 1.97646 0.00134 0.00540 0.00000 0.00540 1.98186 a35 1.95830 -0.00018 0.00157 0.00000 0.00157 1.95986 a36 1.95893 -0.00163 -0.00510 0.00000 -0.00510 1.95383 a37 1.91929 0.00117 0.00351 0.00000 0.00351 1.92279 a38 1.90392 0.00005 -0.00033 0.00000 -0.00033 1.90358 a39 1.90403 -0.00004 0.00025 0.00000 0.00025 1.90428 a40 1.89918 0.00004 -0.00017 0.00000 -0.00017 1.89901 d1 -0.00256 -0.00431 0.00445 0.00000 0.00445 0.00190 d2 0.00710 -0.00179 -0.00263 0.00000 -0.00263 0.00447 d3 -0.02038 -0.00613 -0.00166 0.00000 -0.00166 -0.02203 d4 3.05110 -0.00380 -0.02102 0.00000 -0.02102 3.03008 d6 5.65655 -0.00132 -0.00605 0.00000 -0.00605 5.65050 d7 3.62758 -0.00115 -0.00236 0.00000 -0.00236 3.62521 d8 1.49949 0.00139 -0.00662 0.00000 -0.00662 1.49287 d10 3.21646 -0.00065 0.02262 0.00000 0.02262 3.23908 d11 1.14304 0.00310 0.02382 0.00000 0.02382 1.16686 d12 5.33977 -0.00087 0.01763 0.00000 0.01763 5.35740 d13 3.13557 0.00010 0.00257 0.00000 0.00257 3.13814 d14 3.15162 0.00175 0.01306 0.00000 0.01306 3.16468 d15 3.12597 -0.00008 -0.00260 0.00000 -0.00260 3.12337 d16 3.15342 0.00012 -0.00180 0.00000 -0.00180 3.15162 d17 3.15703 0.00091 -0.00049 0.00000 -0.00049 3.15654 d18 6.91846 0.02021 0.09006 0.00000 0.09006 7.00853 d19 3.30997 0.00004 0.00467 0.00000 0.00467 3.31464 d20 1.21916 0.00010 0.00477 0.00000 0.00477 1.22393 d21 5.36847 -0.00009 0.00350 0.00000 0.00350 5.37198 d22 2.99180 -0.00001 -0.02284 0.00000 -0.02284 2.96897 d23 0.93087 0.00010 -0.02202 0.00000 -0.02202 0.90885 d24 5.07904 -0.00029 -0.02473 0.00000 -0.02473 5.05432 d25 3.12121 0.00001 -0.00279 0.00000 -0.00279 3.11841 d26 1.05013 -0.00048 -0.00364 0.00000 -0.00364 1.04649 d27 5.20319 0.00023 -0.00040 0.00000 -0.00040 5.20279 d28 3.18832 -0.00006 -0.00833 0.00000 -0.00833 3.17999 d29 1.11271 -0.00049 -0.00689 0.00000 -0.00689 1.10582 d30 5.25363 -0.00028 -0.00954 0.00000 -0.00954 5.24409 d31 2.95232 -0.00058 -0.03483 0.00000 -0.03483 2.91749 d32 0.89195 0.00009 -0.03039 0.00000 -0.03039 0.86156 d33 5.01498 -0.00258 -0.04369 0.00000 -0.04369 4.97129 d34 1.07577 -0.00032 -0.01358 0.00000 -0.01358 1.06219 d35 -1.04844 0.00052 -0.01008 0.00000 -0.01008 -1.05851 d36 3.15358 -0.00002 -0.00971 0.00000 -0.00971 3.14387 d37 -2.01870 0.00000 -0.00334 0.00000 -0.00334 -2.02204 d38 2.15474 -0.00001 -0.00338 0.00000 -0.00338 2.15136 d39 0.06914 0.00005 -0.00385 0.00000 -0.00385 0.06528 d5 8.91066 0.01259 0.07221 0.00000 0.07221 8.98287 d9 5.23599 -0.06332 0.00000 0.00000 0.00000 5.23599 Item Value Threshold Converged? Maximum Force 0.020211 0.002500 NO RMS Force 0.003220 0.001667 NO Maximum Displacement 0.090062 0.010000 NO RMS Displacement 0.014080 0.006667 NO Predicted change in Energy=-1.951757D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.363653( 1) 3 3 N 2 1.343678( 2) 1 121.597( 42) 4 4 C 3 1.347102( 3) 2 119.397( 43) 1 0.109( 82) 0 5 5 C 4 1.360485( 4) 3 121.379( 44) 2 0.256( 83) 0 6 6 C 1 1.403860( 5) 2 120.898( 45) 3 -1.262( 84) 0 7 7 C 6 1.501214( 6) 1 123.232( 46) 2 173.611( 85) 0 8 8 Si 7 1.933344( 7) 6 116.810( 47) 1 514.680( 86) 0 9 9 C 8 1.888225( 8) 7 108.560( 48) 6 323.750( 87) 0 10 10 C 8 1.880124( 9) 7 108.337( 49) 6 207.709( 88) 0 11 11 C 8 1.884375( 10) 7 112.269( 50) 6 85.535( 89) 0 12 12 Si 7 1.957565( 11) 6 110.738( 51) 1 300.000( 90) 0 13 13 C 12 1.877859( 12) 7 109.977( 52) 6 185.585( 91) 0 14 14 C 12 1.885454( 13) 7 111.128( 53) 6 66.856( 92) 0 15 15 C 12 1.881193( 14) 7 108.725( 54) 6 306.956( 93) 0 16 16 C 3 1.494640( 15) 2 121.050( 55) 1 179.802( 94) 0 17 17 H 1 1.065855( 16) 2 118.450( 56) 3 181.323( 95) 0 18 18 H 2 1.068740( 17) 1 121.604( 57) 6 178.956( 96) 0 19 19 H 4 1.069523( 18) 3 116.652( 58) 2 180.575( 97) 0 20 20 H 5 1.067138( 19) 4 118.553( 59) 3 180.856( 98) 0 21 21 H 7 1.098655( 20) 6 105.465( 60) 1 401.559( 99) 0 22 22 H 9 1.088417( 21) 8 109.170( 61) 7 189.915(100) 0 23 23 H 9 1.085805( 22) 8 114.370( 62) 7 70.126(101) 0 24 24 H 9 1.088525( 23) 8 111.206( 63) 7 307.792(102) 0 25 25 H 10 1.088597( 24) 8 109.064( 64) 7 170.109(103) 0 26 26 H 10 1.088418( 25) 8 111.759( 65) 7 52.073(104) 0 27 27 H 10 1.084001( 26) 8 113.669( 66) 7 289.591(105) 0 28 28 H 11 1.088487( 27) 8 109.529( 67) 7 178.672(106) 0 29 29 H 11 1.087173( 28) 8 112.112( 68) 7 59.959(107) 0 30 30 H 11 1.087943( 29) 8 113.565( 69) 7 298.098(108) 0 31 31 H 13 1.088716( 30) 12 108.524( 70) 7 182.200(109) 0 32 32 H 13 1.085658( 31) 12 113.288( 71) 7 63.359(110) 0 33 33 H 13 1.086696( 32) 12 112.428( 72) 7 300.464(111) 0 34 34 H 14 1.089001( 33) 12 107.804( 73) 7 167.160(112) 0 35 35 H 14 1.088286( 34) 12 113.123( 74) 7 49.363(113) 0 36 36 H 14 1.085050( 35) 12 113.552( 75) 7 284.834(114) 0 37 37 H 15 1.087639( 36) 12 112.292( 76) 7 60.859(115) 0 38 38 H 15 1.087003( 37) 12 111.946( 77) 7 -60.648(116) 0 39 39 H 15 1.088502( 38) 12 110.168( 78) 7 180.130(117) 0 40 40 H 16 1.079344( 39) 3 109.067( 79) 2 -115.854(118) 0 41 41 H 16 1.079302( 40) 3 109.107( 80) 2 123.264(119) 0 42 42 H 16 1.077689( 41) 3 108.805( 81) 2 3.740(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.363653 3 7 0 1.144478 0.000000 2.067670 4 6 0 2.322610 0.002226 1.414460 5 6 0 2.378930 0.009668 0.055161 6 6 0 1.204334 0.026539 -0.720900 7 6 0 1.272532 -0.111735 -2.214176 8 14 0 2.807094 0.669578 -3.093089 9 6 0 3.263321 2.268110 -2.197577 10 6 0 2.310542 1.137783 -4.844970 11 6 0 4.286041 -0.497852 -3.119434 12 14 0 0.517762 -1.824740 -2.786887 13 6 0 0.767073 -2.050062 -4.634434 14 6 0 -1.337346 -1.894235 -2.457220 15 6 0 1.360575 -3.206697 -1.828375 16 6 0 1.130191 0.004416 3.562235 17 1 0 -0.936883 0.021631 -0.507769 18 1 0 -0.910229 -0.003467 1.923721 19 1 0 3.205687 -0.007456 2.017753 20 1 0 3.336468 -0.002865 -0.415739 21 1 0 0.441295 0.492593 -2.602602 22 1 0 4.007784 2.805332 -2.782229 23 1 0 3.683002 2.122509 -1.206799 24 1 0 2.400518 2.924484 -2.099436 25 1 0 3.103899 1.734257 -5.292013 26 1 0 1.408815 1.747153 -4.859540 27 1 0 2.147603 0.284815 -5.493780 28 1 0 5.114281 -0.024103 -3.643251 29 1 0 4.066109 -1.425204 -3.642495 30 1 0 4.648606 -0.762948 -2.128530 31 1 0 0.305187 -2.989408 -4.933756 32 1 0 1.812313 -2.101338 -4.923393 33 1 0 0.294816 -1.262586 -5.215607 34 1 0 -1.738920 -2.752729 -2.993551 35 1 0 -1.869603 -1.018501 -2.823495 36 1 0 -1.586669 -2.041163 -1.411474 37 1 0 1.206065 -3.118330 -0.755400 38 1 0 2.431998 -3.232240 -2.009972 39 1 0 0.959189 -4.172197 -2.130924 40 1 0 1.573321 0.922678 3.916375 41 1 0 1.684622 -0.848276 3.923364 42 1 0 0.108808 -0.059299 3.900070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363653 0.000000 3 N 2.363280 1.343678 0.000000 4 C 2.719415 2.323167 1.347102 0.000000 5 C 2.379589 2.715060 2.360965 1.360485 0.000000 6 C 1.403860 2.407590 2.789339 2.410580 1.407917 7 C 2.556246 3.799037 4.285217 3.779239 2.527597 8 Si 4.230285 5.309488 5.463155 4.582367 3.245040 9 C 4.541248 5.336286 5.275050 4.366461 3.310217 10 C 5.486975 6.721619 7.102031 6.361612 5.028778 11 C 5.324366 6.222224 6.084679 4.966017 3.738007 12 Si 3.371127 4.563413 5.223904 4.924084 3.860860 13 C 5.125342 6.384998 7.018788 6.574245 5.369625 14 C 3.378543 4.469418 5.497473 5.655241 4.873153 15 C 3.934085 4.724734 5.050621 4.662476 3.863905 16 C 3.737227 2.472067 1.494640 2.456584 3.722760 17 H 1.065855 2.092950 3.311408 3.784130 3.363280 18 H 2.128199 1.068740 2.059747 3.272710 3.782890 19 H 3.787850 3.271747 2.061826 1.069523 2.129691 20 H 3.362271 3.781305 3.312423 2.092262 1.067138 21 H 2.685317 4.021016 4.748532 4.462801 3.324357 22 H 5.627879 6.412531 6.292053 5.320659 4.303451 23 H 4.418814 4.967573 4.655244 3.635556 2.785184 24 H 4.326977 5.129141 5.243569 4.570900 3.624764 25 H 6.375519 7.545842 7.811012 6.970446 5.664985 26 H 5.352797 6.615545 7.149032 6.575931 5.302289 27 H 5.905501 7.191503 7.633014 6.916232 5.560573 28 H 6.279310 7.157202 6.955181 5.777072 4.600168 29 H 5.642005 6.604996 6.570625 5.536257 4.310231 30 H 5.169359 5.864041 5.519882 4.306800 3.242973 31 H 5.776819 6.977611 7.659042 7.302035 6.179333 32 H 5.651539 6.872194 7.330524 6.697295 5.437224 33 H 5.374346 6.705796 7.440576 7.047658 5.808886 34 H 4.422975 5.439355 6.442628 6.596693 5.820839 35 H 3.536224 4.697336 5.834854 6.047875 5.233911 36 H 2.945526 3.792782 4.871340 5.238683 4.699244 37 H 3.427711 3.958404 4.206839 3.961418 3.437585 38 H 4.516855 5.267194 5.360247 4.711737 3.844159 39 H 4.782061 5.526241 5.921972 5.643976 4.927740 40 H 4.320263 3.137366 2.110202 2.769160 4.048650 41 H 4.353196 3.179567 2.110670 2.724882 4.022577 42 H 3.902039 2.539443 2.105664 3.329108 4.465595 6 7 8 9 10 6 C 0.000000 7 C 1.501214 0.000000 8 Si 2.934215 1.933344 0.000000 9 C 3.382993 3.102770 1.888225 0.000000 10 C 4.412087 3.091899 1.880124 3.032181 0.000000 11 C 3.940160 3.170144 1.884375 3.089712 3.091177 12 Si 2.857782 1.957565 3.399473 4.963547 4.028189 13 C 4.451878 3.141695 3.732810 5.551229 3.548095 14 C 3.628267 3.169833 4.914657 6.209563 5.310515 15 C 3.421218 3.120158 4.326364 5.807777 5.373713 16 C 4.283834 5.779331 6.895490 6.545990 8.564978 17 H 2.151804 2.794839 4.595767 5.054091 5.531986 18 H 3.386192 4.679568 6.280116 6.289966 7.582281 19 H 3.392166 4.653728 5.170876 4.790671 7.014972 20 H 2.154062 2.739720 2.810805 2.887494 4.687398 21 H 2.083324 1.098655 2.422583 3.358622 2.989744 22 H 4.453100 4.039006 2.469765 1.088417 3.149009 23 H 3.282222 3.437590 2.536990 1.085805 4.011187 24 H 3.424807 3.241010 2.497449 1.088525 3.276943 25 H 5.236384 4.029227 2.461077 3.144193 1.088597 26 H 4.486721 3.236045 2.497338 3.285824 1.088418 27 H 4.872047 3.417427 2.519184 4.005402 1.084001 28 H 4.881638 4.099875 2.471232 3.281809 3.264210 29 H 4.339704 3.401378 2.505010 4.046335 3.331196 30 H 3.803646 3.439374 2.524614 3.333331 4.056892 31 H 5.258570 4.075889 4.799559 6.624102 4.589448 32 H 4.749573 3.404371 3.466637 5.350474 3.278153 33 H 4.763555 3.359907 3.814430 5.512381 3.156310 34 H 4.642415 4.080578 5.691075 7.131958 5.912865 35 H 3.868088 3.326635 4.979335 6.127030 5.119524 36 H 3.541466 3.541476 5.429649 6.535304 6.089568 37 H 3.145059 3.342463 4.730362 5.943561 6.004911 38 H 3.713288 3.335209 4.066697 5.565981 5.210477 39 H 4.435949 4.073385 5.270986 6.840396 6.114580 40 H 4.737461 6.224479 7.121717 6.484343 8.794939 41 H 4.750281 6.195298 7.265979 7.047700 9.012208 42 H 4.749833 6.224227 7.531022 7.249075 9.097053 11 12 13 14 15 11 C 0.000000 12 Si 4.008883 0.000000 13 C 4.133730 1.877859 0.000000 14 C 5.831886 1.885454 3.032016 0.000000 15 C 4.190826 1.881193 3.092575 3.065417 0.000000 16 C 7.406508 6.635679 8.458021 6.776980 6.278774 17 H 5.862558 3.274059 4.921863 2.762476 4.176652 18 H 7.258033 5.248431 7.071865 4.790624 5.430972 19 H 5.272413 5.797588 7.373647 6.650148 5.332193 20 H 2.908035 4.109341 5.346981 5.439621 4.020477 21 H 4.003770 2.325907 3.271019 2.980210 3.889635 22 H 3.331990 5.798090 6.124355 7.124745 6.637925 23 H 3.299715 5.300585 6.136911 6.549938 5.846406 24 H 4.038313 5.154851 5.817256 6.108985 6.224656 25 H 3.331647 5.062629 4.496024 6.397395 6.280844 26 H 4.043074 4.224723 3.857635 5.154828 5.807833 27 H 3.289834 3.799193 2.845345 5.110169 5.123013 28 H 1.088487 5.010353 4.897466 6.821111 5.245283 29 H 1.087173 3.671847 3.501147 5.551774 3.712770 30 H 1.087943 4.315635 4.796094 6.100777 4.107694 31 H 5.034562 2.451669 1.088716 3.167104 3.287012 32 H 3.456120 2.513369 1.085658 4.005652 3.317382 33 H 4.572597 2.502879 1.086696 3.266747 4.048303 34 H 6.434320 2.448773 3.076725 1.089001 3.342244 35 H 6.184707 2.520094 3.360904 1.088286 4.026477 36 H 6.307746 2.523338 3.990946 1.085050 3.196643 37 H 4.684209 2.504811 4.047322 3.295989 1.087639 38 H 3.485005 2.499790 3.325255 4.024704 1.087003 39 H 5.054296 2.477034 3.287541 3.251100 1.088502 40 H 7.673289 7.320945 9.088650 7.551801 7.078076 41 H 7.516062 6.880590 8.690345 7.137099 6.224923 42 H 8.180161 6.928162 8.788300 6.772998 6.654932 16 17 18 19 20 16 C 0.000000 17 H 4.564869 0.000000 18 H 2.616889 2.431766 0.000000 19 H 2.587132 4.851803 4.116992 0.000000 20 H 4.548845 4.274413 4.848454 2.437007 0.000000 21 H 6.222388 2.551373 4.749767 5.407365 3.661950 22 H 7.508521 6.113255 7.363570 5.620939 3.733217 23 H 5.809204 5.123053 5.951278 3.893882 2.294140 24 H 6.495772 4.700873 5.976599 5.118185 3.504313 25 H 9.235019 6.492303 8.437993 7.515092 5.181673 26 H 8.604711 5.236185 7.379381 7.321513 5.150318 27 H 9.117300 5.868869 8.028248 7.591317 5.223281 28 H 8.233640 6.815419 8.202824 5.974109 3.684821 29 H 7.910219 6.078632 7.600529 5.898198 3.601025 30 H 6.734456 5.868571 6.920852 4.454710 2.287594 31 H 9.045743 5.495312 7.577471 8.101136 6.206495 32 H 8.769571 5.618079 7.661349 7.382773 5.200537 33 H 8.908067 5.032895 7.348980 7.897469 5.820420 34 H 7.668896 3.810439 5.694271 7.556377 6.321901 35 H 7.129002 2.704520 4.948409 7.086498 5.825117 36 H 6.025238 2.343933 3.966522 6.233958 5.420648 37 H 5.329096 3.809581 4.621554 4.622380 3.789474 38 H 6.574202 4.918704 6.088464 5.217317 3.713289 39 H 7.062959 4.880360 6.108451 6.293118 5.096729 40 H 1.079344 5.165856 3.316088 2.671055 4.767864 41 H 1.079302 5.221492 3.383124 2.579142 4.719230 42 H 1.077689 4.530902 2.224301 3.624426 5.389544 21 22 23 24 25 21 H 0.000000 22 H 4.254512 0.000000 23 H 3.887616 1.747486 0.000000 24 H 3.163198 1.750345 1.756340 0.000000 25 H 3.982979 2.874583 4.144282 3.479071 0.000000 26 H 2.757496 3.491361 4.319182 3.160341 1.749430 27 H 3.363566 4.143163 4.910477 4.307365 1.748169 28 H 4.815260 3.157753 3.548634 4.294420 3.138771 29 H 4.230674 4.317511 4.320377 4.906629 3.691741 30 H 4.416175 3.683830 3.179284 4.318785 4.316223 31 H 4.192509 7.205366 7.171578 6.884613 5.502194 32 H 3.740888 5.786198 5.929033 5.794791 4.063971 33 H 3.151175 6.021247 6.245736 5.628149 4.108266 34 H 3.929159 7.997582 7.507175 7.082735 6.990627 35 H 2.769918 7.011924 6.581115 5.857075 6.197336 36 H 3.457071 7.527641 6.719188 6.405357 7.163365 37 H 4.127444 6.859114 5.814239 6.304661 6.908707 38 H 4.264797 6.287429 5.557287 6.157455 5.990771 39 H 4.717093 7.642254 6.920729 7.241637 7.034092 40 H 6.630499 7.371723 5.668974 6.393862 9.369939 41 H 6.777317 7.981912 6.256010 7.142853 9.675071 42 H 6.534514 8.249924 6.604186 7.081594 9.832691 26 27 28 29 30 26 H 0.000000 27 H 1.756845 0.000000 28 H 4.283361 3.510138 0.000000 29 H 4.313497 3.167347 1.749785 0.000000 30 H 4.924964 4.321775 1.748464 1.752135 0.000000 31 H 4.864002 3.798507 5.795327 4.273011 5.629539 32 H 3.870113 2.476183 4.105687 2.679077 4.200846 33 H 3.228979 2.429948 5.218562 4.089472 5.360520 34 H 5.799922 5.530179 7.404990 5.990143 6.745961 35 H 4.747878 4.996699 7.101793 6.005734 6.560132 36 H 5.934090 6.001682 7.345209 6.108253 6.405206 37 H 6.368516 5.909326 5.760909 4.402482 4.391400 38 H 5.827633 4.958576 4.489364 2.932718 3.320363 39 H 6.533469 5.708422 6.062887 4.414042 5.023423 40 H 8.816094 9.449217 8.401354 8.298377 6.988533 41 H 9.162518 9.496360 8.348383 7.952771 6.739281 42 H 9.037924 9.618707 9.053049 8.626484 7.579506 31 32 33 34 35 31 H 0.000000 32 H 1.749344 0.000000 33 H 1.749703 1.758320 0.000000 34 H 2.828213 4.093880 3.360676 0.000000 35 H 3.614884 4.374769 3.235195 1.747439 0.000000 36 H 4.109107 4.887768 4.314811 1.741400 1.766265 37 H 4.276314 4.332895 4.916057 3.716978 4.259816 38 H 3.623645 3.186059 4.327029 4.312066 4.905734 39 H 3.111684 3.579687 4.292144 3.168408 4.292728 40 H 9.758965 9.345764 9.476447 8.498625 7.813306 41 H 9.216066 8.935972 9.253324 7.949295 7.627687 42 H 9.309167 9.215496 9.196634 7.628281 7.073932 36 37 38 39 40 36 H 0.000000 37 H 3.064325 0.000000 38 H 4.233975 1.757793 0.000000 39 H 3.397103 1.750329 1.751375 0.000000 40 H 6.867013 6.187900 7.288502 7.931251 0.000000 41 H 6.370622 5.222355 6.437883 6.944718 1.774462 42 H 5.917341 5.677592 7.098828 7.349284 1.763332 41 42 41 H 0.000000 42 H 1.762446 0.000000 Interatomic angles: C1-C2-N3=121.5974 C2-N3-C4=119.3965 N3-C4-C5=121.3786 C2-C1-C6=120.8981 C1-C6-C7=123.2318 C6-C7-Si8=116.8104 C7-Si8-C9=108.5602 C7-Si8-C10=108.3371 C9-Si8-C10=107.1517 C7-Si8-C11=112.2685 C9-Si8-C11=109.9671 C10-Si8-C11=110.3979 C6-C7-Si12=110.7384 Si8-C7-Si12=121.7809 C7-Si12-C13=109.9775 C7-Si12-C14=111.1284 C13-Si12-C14=107.3513 C7-Si12-C15=108.7254 C13-Si12-C15=110.7121 C14-Si12-C15=108.944 C2-N3-C16=121.0496 C4-N3-C16=119.5532 C2-C1-H17=118.4503 C6-C1-H17=120.6005 C1-C2-H18=121.604 N3-C2-H18=116.7983 N3-C4-H19=116.6521 C5-C4-H19=121.9685 C4-C5-H20=118.5529 C6-C7-H21=105.4645 Si8-C7-H21=102.5632 Si12-C7-H21= 94.9445 Si8-C9-H22=109.1696 Si8-C9-H23=114.3697 H22-C9-H23=106.9755 Si8-C9-H24=111.2063 H22-C9-H24=107.035 H23-C9-H24=107.7555 Si8-C10-H25=109.0638 Si8-C10-H26=111.7589 H25-C10-H26=106.9488 Si8-C10-H27=113.6689 H25-C10-H27=107.1516 H26-C10-H27=107.9389 Si8-C11-H28=109.529 Si8-C11-H29=112.1115 H28-C11-H29=107.0767 Si8-C11-H30=113.5646 H28-C11-H30=106.9049 H29-C11-H30=107.3241 Si12-C13-H31=108.5236 Si12-C13-H32=113.2879 H31-C13-H32=107.1292 Si12-C13-H33=112.4284 H31-C13-H33=107.0871 H32-C13-H33=108.0762 Si12-C14-H34=107.8042 Si12-C14-H35=113.1226 H34-C14-H35=106.7537 Si12-C14-H36=113.5524 H34-C14-H36=106.4499 H35-C14-H36=108.7206 Si12-C15-H37=112.2918 Si12-C15-H38=111.9464 H37-C15-H38=107.863 Si12-C15-H39=110.168 H37-C15-H39=107.0906 H38-C15-H39=107.2288 N3-C16-H40=109.0674 N3-C16-H41=109.107 H40-C16-H41=110.5761 N3-C16-H42=108.8051 H40-C16-H42=109.6666 H41-C16-H42=109.5882 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.723842 0.728599 -1.073564 2 6 0 3.068953 0.656091 -0.861511 3 7 0 3.596383 -0.203717 0.026194 4 6 0 2.780296 -1.017083 0.724135 5 6 0 1.431823 -0.990436 0.545723 6 6 0 0.838999 -0.116856 -0.385754 7 6 0 -0.654376 0.009424 -0.472511 8 14 0 -1.686227 -1.588300 -0.125553 9 6 0 -0.748648 -3.072215 -0.821493 10 6 0 -3.306438 -1.463016 -1.071115 11 6 0 -2.016275 -1.840075 1.712530 12 14 0 -1.238629 1.770075 0.152648 13 6 0 -3.114467 1.845414 0.196329 14 6 0 -0.647978 3.133738 -1.007736 15 6 0 -0.520593 2.071792 1.865037 16 6 0 5.073045 -0.275982 0.245725 17 1 0 1.361332 1.413803 -1.805090 18 1 0 3.753975 1.282767 -1.390876 19 1 0 3.245785 -1.676989 1.425365 20 1 0 0.826644 -1.644753 1.132588 21 1 0 -0.870541 0.208309 -1.531170 22 1 0 -1.393387 -3.948595 -0.791130 23 1 0 0.156409 -3.325498 -0.277717 24 1 0 -0.476322 -2.912611 -1.863248 25 1 0 -3.818095 -2.422933 -1.028563 26 1 0 -3.143162 -1.236856 -2.123183 27 1 0 -3.987117 -0.719961 -0.671611 28 1 0 -2.618030 -2.735873 1.854802 29 1 0 -2.570221 -1.011173 2.146133 30 1 0 -1.111790 -1.969461 2.303112 31 1 0 -3.413313 2.844593 0.508793 32 1 0 -3.555906 1.145270 0.898883 33 1 0 -3.559302 1.669599 -0.779437 34 1 0 -1.183300 4.046116 -0.749052 35 1 0 -0.865410 2.928408 -2.054125 36 1 0 0.408829 3.359170 -0.909375 37 1 0 0.567020 2.064488 1.863505 38 1 0 -0.858005 1.329282 2.583652 39 1 0 -0.833428 3.045807 2.236879 40 1 0 5.427108 -1.249979 -0.055861 41 1 0 5.283907 -0.102291 1.289880 42 1 0 5.550523 0.484159 -0.350610 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5457657 0.3103055 0.2366137 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1422.4742421297 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.66904582 A.U. after 13 cycles Convg = 0.3132D-08 -V/T = 2.0050 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000612647 0.011550935 -0.001861608 2 6 -0.000060177 0.000174071 0.000282483 3 7 -0.000289277 0.000056251 -0.000092998 4 6 -0.000073263 0.000307198 0.000065248 5 6 0.000122281 -0.000703279 0.000459442 6 6 0.010214563 -0.020602340 0.002587922 7 6 -0.019907143 0.012683337 -0.002800341 8 14 -0.000414426 -0.002260562 -0.001132905 9 6 0.000133621 0.000101216 0.000208542 10 6 -0.000036380 -0.000027749 0.000017372 11 6 -0.000070158 0.000174966 0.000295716 12 14 0.011833100 -0.006496339 0.002235098 13 6 0.000213606 0.000265434 0.000038369 14 6 0.000247384 0.001523141 0.000169442 15 6 -0.000358931 -0.001051458 -0.000810459 16 6 0.000006946 0.000029395 0.000029654 17 1 -0.001306843 -0.001208455 -0.000954619 18 1 -0.000016628 -0.000109085 -0.000069722 19 1 0.000005270 -0.000081058 0.000030140 20 1 -0.001192711 -0.001002713 0.001388870 21 1 0.000882318 0.005316815 -0.000139216 22 1 -0.000073260 -0.000060876 -0.000174748 23 1 0.000025364 0.000866358 -0.000496693 24 1 0.000072129 0.000029021 -0.000022288 25 1 -0.000002409 0.000029049 0.000027203 26 1 0.000006631 -0.000015742 0.000003295 27 1 0.000089671 -0.000092186 -0.000030985 28 1 0.000056000 -0.000095225 -0.000031135 29 1 -0.000368532 -0.000251389 -0.000122831 30 1 0.000085036 -0.000180119 -0.000110658 31 1 0.000114336 -0.000050275 0.000044396 32 1 0.000286509 0.000156991 0.000085087 33 1 -0.000101627 -0.000106371 -0.000042820 34 1 0.000150897 0.000219156 -0.000253953 35 1 -0.000134815 0.000064283 0.000293086 36 1 -0.000081102 0.000351800 0.000748951 37 1 -0.000104956 0.000244889 0.000037224 38 1 0.000410702 0.000311910 -0.000053882 39 1 0.000236274 -0.000021693 0.000167080 40 1 0.000026727 0.000005097 0.000033396 41 1 -0.000022751 0.000014102 -0.000083899 42 1 0.000008671 -0.000058499 0.000037743 ------------------------------------------------------------------- Cartesian Forces: Max 0.020602340 RMS 0.003424464 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.002080( 1) 3 N 2 -0.000221( 2) 1 0.007581( 42) 4 C 3 -0.001941( 3) 2 0.001867( 43) 1 -0.008816( 82) 0 5 C 4 -0.001900( 4) 3 -0.001084( 44) 2 -0.003643( 83) 0 6 C 1 0.002373( 5) 2 0.011925( 45) 3 -0.006292( 84) 0 7 C 6 0.000462( 6) 1 -0.014449( 46) 2 -0.000835( 85) 0 8 Si 7 -0.000401( 7) 6 0.011690( 47) 1 0.004598( 86) 0 9 C 8 0.000600( 8) 7 0.003130( 48) 6 -0.003640( 87) 0 10 C 8 -0.000057( 9) 7 0.000109( 49) 6 -0.000535( 88) 0 11 C 8 -0.000016( 10) 7 -0.001929( 50) 6 0.001429( 89) 0 12 Si 7 -0.001663( 11) 6 -0.004501( 51) 1 -0.041736( 90) 0 13 C 12 -0.000087( 12) 7 -0.001733( 52) 6 0.001261( 91) 0 14 C 12 -0.000092( 13) 7 -0.008427( 53) 6 -0.000584( 92) 0 15 C 12 0.000125( 14) 7 0.000790( 54) 6 -0.001959( 93) 0 16 C 3 0.000017( 15) 2 0.000197( 55) 1 0.000232( 94) 0 17 H 1 0.001579( 16) 2 0.000464( 56) 3 -0.002193( 95) 0 18 H 2 -0.000022( 17) 1 -0.000138( 57) 6 0.000188( 96) 0 19 H 4 0.000022( 18) 3 -0.000045( 58) 2 0.000146( 97) 0 20 H 5 -0.001671( 19) 4 -0.001478( 59) 3 0.001795( 98) 0 21 H 7 0.002306( 20) 6 -0.001995( 60) 1 0.009560( 99) 0 22 H 9 0.000014( 21) 8 -0.000341( 61) 7 0.000212( 100) 0 23 H 9 -0.000560( 22) 8 0.001655( 62) 7 0.000344( 101) 0 24 H 9 -0.000042( 23) 8 0.000103( 63) 7 -0.000092( 102) 0 25 H 10 0.000003( 24) 8 -0.000040( 64) 7 -0.000067( 103) 0 26 H 10 -0.000014( 25) 8 -0.000008( 65) 7 -0.000017( 104) 0 27 H 10 0.000078( 26) 8 -0.000109( 66) 7 -0.000174( 105) 0 28 H 11 0.000016( 27) 8 0.000214( 67) 7 -0.000089( 106) 0 29 H 11 0.000348( 28) 8 -0.000583( 68) 7 -0.000213( 107) 0 30 H 11 -0.000029( 29) 8 0.000429( 69) 7 0.000164( 108) 0 31 H 13 -0.000017( 30) 12 -0.000037( 70) 7 -0.000254( 109) 0 32 H 13 0.000246( 31) 12 -0.000361( 71) 7 -0.000283( 110) 0 33 H 13 -0.000010( 32) 12 0.000100( 72) 7 -0.000275( 111) 0 34 H 14 -0.000103( 33) 12 -0.000366( 73) 7 -0.000597( 112) 0 35 H 14 0.000019( 34) 12 0.000389( 74) 7 -0.000508( 113) 0 36 H 14 0.000693( 35) 12 -0.000177( 75) 7 0.000849( 114) 0 37 H 15 0.000072( 36) 12 -0.000522( 76) 7 -0.000099( 115) 0 38 H 15 0.000406( 37) 12 -0.000497( 77) 7 0.000404( 116) 0 39 H 15 -0.000114( 38) 12 0.000540( 78) 7 0.000092( 117) 0 40 H 16 0.000026( 39) 3 0.000053( 79) 2 -0.000043( 118) 0 41 H 16 -0.000051( 40) 3 -0.000145( 80) 2 -0.000023( 119) 0 42 H 16 0.000007( 41) 3 0.000076( 81) 2 0.000114( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.041736138 RMS 0.004760380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 3 out of a maximum of 130 on scan point 16 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 2 3 Eigenvalues --- -0.00148 0.00190 0.00216 0.00510 0.00710 Eigenvalues --- 0.00785 0.01287 0.01913 0.03599 0.04157 Eigenvalues --- 0.04661 0.06533 0.07668 0.07755 0.07840 Eigenvalues --- 0.08020 0.08189 0.08236 0.08291 0.08492 Eigenvalues --- 0.08944 0.09102 0.09210 0.09374 0.09634 Eigenvalues --- 0.10421 0.10962 0.13069 0.13187 0.15889 Eigenvalues --- 0.17126 0.17767 0.17882 0.18324 0.18716 Eigenvalues --- 0.18863 0.19491 0.19694 0.19924 0.20159 Eigenvalues --- 0.20589 0.21130 0.21765 0.22036 0.22698 Eigenvalues --- 0.23149 0.24395 0.26488 0.28217 0.28730 Eigenvalues --- 0.29907 0.30165 0.30249 0.30679 0.31182 Eigenvalues --- 0.31506 0.31710 0.31964 0.32352 0.32572 Eigenvalues --- 0.33067 0.33136 0.33326 0.33694 0.33884 Eigenvalues --- 0.34045 0.34165 0.34356 0.35057 0.35137 Eigenvalues --- 0.35210 0.35984 0.36310 0.36415 0.37614 Eigenvalues --- 0.38102 0.38349 0.38377 0.38406 0.38439 Eigenvalues --- 0.38465 0.38504 0.38528 0.38585 0.38619 Eigenvalues --- 0.38675 0.38794 0.39017 0.39241 0.39289 Eigenvalues --- 0.39482 0.39673 0.39987 0.40335 0.40637 Eigenvalues --- 0.40815 0.41167 0.41247 0.41311 0.41611 Eigenvalues --- 0.42745 0.43854 0.45174 0.47253 0.48278 Eigenvalues --- 0.49358 0.50101 0.51848 0.54721 0.56322 Eigenvalues --- 0.59830 0.61869 0.68064 0.76262 0.83506 Eigenvalues --- 0.98622 2.14188 3.47532 24.156461000.00000 RFO step: Lambda=-9.23576051D-03. Quartic linear search produced a step of 0.23033. Maximum step size ( 0.154) exceeded in Quadratic search. -- Step size scaled by 0.182 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57693 0.00208 0.00017 -0.00124 -0.00107 2.57586 r2 2.53918 -0.00022 -0.00026 0.00084 0.00058 2.53976 r3 2.54565 -0.00194 -0.00005 -0.00139 -0.00143 2.54422 r4 2.57094 -0.00190 -0.00014 0.00167 0.00153 2.57247 r5 2.65291 0.00237 -0.00018 0.00272 0.00255 2.65546 r6 2.83688 0.00046 0.00133 0.00106 0.00239 2.83928 r7 3.65349 -0.00040 -0.00011 0.00119 0.00108 3.65457 r8 3.56823 0.00060 0.00026 0.00116 0.00142 3.56965 r9 3.55292 -0.00006 0.00006 0.00066 0.00072 3.55364 r10 3.56095 -0.00002 -0.00012 0.00150 0.00138 3.56233 r11 3.69926 -0.00166 0.00104 -0.00070 0.00034 3.69960 r12 3.54864 -0.00009 0.00000 0.00055 0.00056 3.54919 r13 3.56299 -0.00009 0.00026 0.00118 0.00144 3.56443 r14 3.55494 0.00013 0.00000 0.00025 0.00025 3.55519 r15 2.82446 0.00002 0.00000 0.00003 0.00002 2.82448 r16 2.01417 0.00158 -0.00060 0.00209 0.00150 2.01567 r17 2.01963 -0.00002 0.00001 -0.00007 -0.00005 2.01957 r18 2.02111 0.00002 -0.00001 0.00008 0.00007 2.02118 r19 2.01660 -0.00167 0.00009 -0.00260 -0.00251 2.01408 r20 2.07616 0.00231 0.00063 0.00024 0.00088 2.07703 r21 2.05681 0.00001 -0.00001 0.00033 0.00033 2.05713 r22 2.05187 -0.00056 -0.00008 -0.00071 -0.00079 2.05109 r23 2.05702 -0.00004 0.00003 0.00006 0.00008 2.05710 r24 2.05715 0.00000 0.00001 0.00010 0.00010 2.05725 r25 2.05681 -0.00001 0.00002 0.00003 0.00005 2.05686 r26 2.04847 0.00008 -0.00012 -0.00031 -0.00044 2.04803 r27 2.05694 0.00002 0.00000 -0.00012 -0.00013 2.05682 r28 2.05446 0.00035 0.00005 0.00001 0.00006 2.05452 r29 2.05591 -0.00003 0.00000 -0.00011 -0.00011 2.05581 r30 2.05737 -0.00002 0.00002 0.00017 0.00019 2.05756 r31 2.05160 0.00025 0.00000 -0.00062 -0.00062 2.05098 r32 2.05356 -0.00001 -0.00008 -0.00009 -0.00017 2.05339 r33 2.05791 -0.00010 0.00009 -0.00011 -0.00002 2.05789 r34 2.05656 0.00002 -0.00001 -0.00004 -0.00005 2.05651 r35 2.05045 0.00069 -0.00031 0.00098 0.00067 2.05112 r36 2.05534 0.00007 0.00001 -0.00017 -0.00015 2.05519 r37 2.05414 0.00041 0.00008 0.00023 0.00031 2.05445 r38 2.05697 -0.00011 0.00004 -0.00035 -0.00031 2.05666 r39 2.03967 0.00003 -0.00001 0.00002 0.00001 2.03967 r40 2.03958 -0.00005 0.00001 -0.00005 -0.00004 2.03955 r41 2.03654 0.00001 0.00000 0.00001 0.00001 2.03655 a1 2.12228 0.00758 0.00040 -0.00198 -0.00159 2.12069 a2 2.08386 0.00187 -0.00023 -0.00040 -0.00063 2.08323 a3 2.11846 -0.00108 -0.00028 0.00211 0.00183 2.12029 a4 2.11007 0.01193 0.00013 0.00236 0.00250 2.11257 a5 2.15080 -0.01445 0.00415 -0.02493 -0.02078 2.13002 a6 2.03873 0.01169 -0.00024 0.01328 0.01305 2.05177 a7 1.89473 0.00313 -0.00028 0.00861 0.00833 1.90306 a8 1.89084 0.00011 0.00159 -0.00202 -0.00043 1.89041 a9 1.95946 -0.00193 -0.00060 -0.00155 -0.00214 1.95731 a10 1.93275 -0.00450 0.00489 -0.01807 -0.01318 1.91957 a11 1.91947 -0.00173 -0.00017 0.00601 0.00584 1.92531 a12 1.93956 -0.00843 0.00542 -0.01071 -0.00529 1.93426 a13 1.89762 0.00079 -0.00202 0.00174 -0.00028 1.89733 a14 2.11271 0.00020 0.00008 0.00013 0.00021 2.11292 a15 2.06735 0.00046 -0.00083 0.00077 -0.00006 2.06729 a16 2.12239 -0.00014 -0.00033 0.00110 0.00077 2.12316 a17 2.03596 -0.00005 0.00014 -0.00017 -0.00003 2.03593 a18 2.06914 -0.00148 -0.00027 -0.00360 -0.00387 2.06527 a19 1.84070 -0.00199 -0.00273 0.00892 0.00619 1.84690 a20 1.90537 -0.00034 -0.00031 -0.00409 -0.00439 1.90097 a21 1.99613 0.00166 0.00049 0.00956 0.01005 2.00618 a22 1.94092 0.00010 -0.00002 -0.00280 -0.00281 1.93810 a23 1.90352 -0.00004 -0.00057 -0.00208 -0.00265 1.90087 a24 1.95056 -0.00001 0.00046 -0.00037 0.00009 1.95065 a25 1.98390 -0.00011 0.00011 0.00290 0.00301 1.98691 a26 1.91164 0.00021 0.00051 -0.00031 0.00020 1.91184 a27 1.95671 -0.00058 -0.00047 -0.00061 -0.00108 1.95564 a28 1.98208 0.00043 -0.00007 0.00257 0.00249 1.98457 a29 1.89409 -0.00004 -0.00063 -0.00216 -0.00279 1.89130 a30 1.97725 -0.00036 0.00012 0.00302 0.00314 1.98039 a31 1.96225 0.00010 0.00044 -0.00067 -0.00022 1.96202 a32 1.88154 -0.00037 -0.00246 0.00304 0.00057 1.88211 a33 1.97436 0.00039 0.00141 -0.00156 -0.00015 1.97421 a34 1.98186 -0.00018 0.00124 -0.00128 -0.00003 1.98183 a35 1.95986 -0.00052 0.00036 -0.00050 -0.00014 1.95972 a36 1.95383 -0.00050 -0.00117 0.00080 -0.00037 1.95346 a37 1.92279 0.00054 0.00081 -0.00129 -0.00048 1.92231 a38 1.90358 0.00005 -0.00008 0.00005 -0.00003 1.90356 a39 1.90428 -0.00014 0.00006 -0.00043 -0.00037 1.90391 a40 1.89901 0.00008 -0.00004 0.00023 0.00019 1.89920 d1 0.00190 -0.00882 0.00103 -0.00640 -0.00537 -0.00348 d2 0.00447 -0.00364 -0.00061 0.00321 0.00260 0.00707 d3 -0.02203 -0.00629 -0.00038 -0.00230 -0.00268 -0.02471 d4 3.03008 -0.00084 -0.00484 0.00460 -0.00024 3.02983 d6 5.65050 -0.00364 -0.00139 -0.03335 -0.03474 5.61576 d7 3.62521 -0.00053 -0.00054 -0.02816 -0.02871 3.59651 d8 1.49287 0.00143 -0.00153 -0.02493 -0.02646 1.46641 d10 3.23908 0.00126 0.00521 0.01958 0.02479 3.26387 d11 1.16686 -0.00058 0.00549 0.01853 0.02401 1.19087 d12 5.35740 -0.00196 0.00406 0.01686 0.02092 5.37832 d13 3.13814 0.00023 0.00059 -0.00091 -0.00032 3.13783 d14 3.16468 -0.00219 0.00301 -0.01060 -0.00759 3.15709 d15 3.12337 0.00019 -0.00060 0.00080 0.00020 3.12357 d16 3.15162 0.00015 -0.00041 0.00514 0.00473 3.15635 d17 3.15654 0.00179 -0.00011 0.00915 0.00904 3.16558 d18 7.00853 0.00956 0.02074 0.04109 0.06184 7.07036 d19 3.31464 0.00021 0.00108 0.01032 0.01140 3.32604 d20 1.22393 0.00034 0.00110 0.00823 0.00932 1.23325 d21 5.37198 -0.00009 0.00081 0.00464 0.00544 5.37742 d22 2.96897 -0.00007 -0.00526 -0.03072 -0.03598 2.93298 d23 0.90885 -0.00002 -0.00507 -0.02840 -0.03347 0.87538 d24 5.05432 -0.00017 -0.00570 -0.03011 -0.03580 5.01851 d25 3.11841 -0.00009 -0.00064 -0.00201 -0.00265 3.11576 d26 1.04649 -0.00021 -0.00084 -0.00086 -0.00170 1.04479 d27 5.20279 0.00016 -0.00009 -0.00093 -0.00102 5.20178 d28 3.17999 -0.00025 -0.00192 -0.01380 -0.01572 3.16427 d29 1.10582 -0.00028 -0.00159 -0.01357 -0.01515 1.09067 d30 5.24409 -0.00027 -0.00220 -0.01554 -0.01774 5.22635 d31 2.91749 -0.00060 -0.00802 -0.05917 -0.06719 2.85031 d32 0.86156 -0.00051 -0.00700 -0.05943 -0.06643 0.79512 d33 4.97129 0.00085 -0.01006 -0.05564 -0.06570 4.90558 d34 1.06219 -0.00010 -0.00313 0.00096 -0.00217 1.06002 d35 -1.05851 0.00040 -0.00232 0.00070 -0.00163 -1.06014 d36 3.14387 0.00009 -0.00224 0.00065 -0.00159 3.14228 d37 -2.02204 -0.00004 -0.00077 0.00999 0.00922 -2.01282 d38 2.15136 -0.00002 -0.00078 0.01037 0.00959 2.16095 d39 0.06528 0.00011 -0.00089 0.01077 0.00988 0.07516 d5 8.98287 0.00460 0.01663 0.05160 0.06824 9.05110 d9 5.23599 -0.04174 0.00000 0.00000 0.00000 5.23599 Item Value Threshold Converged? Maximum Force 0.014449 0.002500 NO RMS Force 0.002866 0.001667 NO Maximum Displacement 0.068235 0.010000 NO RMS Displacement 0.016459 0.006667 NO Predicted change in Energy=-1.645956D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.363088( 1) 3 3 N 2 1.343985( 2) 1 121.506( 42) 4 4 C 3 1.346344( 3) 2 119.360( 43) 1 -0.199( 82) 0 5 5 C 4 1.361293( 4) 3 121.484( 44) 2 0.405( 83) 0 6 6 C 1 1.405207( 5) 2 121.041( 45) 3 -1.416( 84) 0 7 7 C 6 1.502480( 6) 1 122.041( 46) 2 173.597( 85) 0 8 8 Si 7 1.933913( 7) 6 117.558( 47) 1 518.590( 86) 0 9 9 C 8 1.888976( 8) 7 109.037( 48) 6 321.759( 87) 0 10 10 C 8 1.880506( 9) 7 108.313( 49) 6 206.065( 88) 0 11 11 C 8 1.885105( 10) 7 112.146( 50) 6 84.019( 89) 0 12 12 Si 7 1.957743( 11) 6 109.983( 51) 1 300.000( 90) 0 13 13 C 12 1.878153( 12) 7 110.312( 52) 6 187.006( 91) 0 14 14 C 12 1.886216( 13) 7 110.825( 53) 6 68.232( 92) 0 15 15 C 12 1.881323( 14) 7 108.709( 54) 6 308.155( 93) 0 16 16 C 3 1.494653( 15) 2 121.062( 55) 1 179.784( 94) 0 17 17 H 1 1.066648( 16) 2 118.447( 56) 3 180.888( 95) 0 18 18 H 2 1.068712( 17) 1 121.648( 57) 6 178.967( 96) 0 19 19 H 4 1.069560( 18) 3 116.650( 58) 2 180.845( 97) 0 20 20 H 5 1.065807( 19) 4 118.331( 59) 3 181.374( 98) 0 21 21 H 7 1.099119( 20) 6 105.819( 60) 1 405.102( 99) 0 22 22 H 9 1.088589( 21) 8 108.918( 61) 7 190.568(100) 0 23 23 H 9 1.085389( 22) 8 114.945( 62) 7 70.660(101) 0 24 24 H 9 1.088570( 23) 8 111.045( 63) 7 308.103(102) 0 25 25 H 10 1.088652( 24) 8 108.912( 64) 7 168.048(103) 0 26 26 H 10 1.088442( 25) 8 111.764( 65) 7 50.156(104) 0 27 27 H 10 1.083771( 26) 8 113.841( 66) 7 287.540(105) 0 28 28 H 11 1.088421( 27) 8 109.541( 67) 7 178.520(106) 0 29 29 H 11 1.087206( 28) 8 112.050( 68) 7 59.862(107) 0 30 30 H 11 1.087887( 29) 8 113.708( 69) 7 298.040(108) 0 31 31 H 13 1.088815( 30) 12 108.364( 70) 7 181.299(109) 0 32 32 H 13 1.085330( 31) 12 113.468( 71) 7 62.491(110) 0 33 33 H 13 1.086607( 32) 12 112.416( 72) 7 299.448(111) 0 34 34 H 14 1.088990( 33) 12 107.837( 73) 7 163.310(112) 0 35 35 H 14 1.088259( 34) 12 113.114( 74) 7 45.557(113) 0 36 36 H 14 1.085405( 35) 12 113.550( 75) 7 281.069(114) 0 37 37 H 15 1.087557( 36) 12 112.284( 76) 7 60.735(115) 0 38 38 H 15 1.087166( 37) 12 111.925( 77) 7 -60.741(116) 0 39 39 H 15 1.088336( 38) 12 110.140( 78) 7 180.039(117) 0 40 40 H 16 1.079348( 39) 3 109.066( 79) 2 -115.326(118) 0 41 41 H 16 1.079281( 40) 3 109.086( 80) 2 123.813(119) 0 42 42 H 16 1.077695( 41) 3 108.816( 81) 2 4.307(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.363088 3 7 0 1.145856 0.000000 2.065447 4 6 0 2.321869 -0.004078 1.409994 5 6 0 2.377719 0.000000 0.049854 6 6 0 1.203610 0.029753 -0.724601 7 6 0 1.237428 -0.111499 -2.220044 8 14 0 2.796612 0.559048 -3.147046 9 6 0 3.361415 2.162160 -2.322873 10 6 0 2.293737 1.004150 -4.903549 11 6 0 4.205709 -0.693045 -3.165181 12 14 0 0.466624 -1.832193 -2.747143 13 6 0 0.696294 -2.112329 -4.590031 14 6 0 -1.386614 -1.871861 -2.398222 15 6 0 1.311606 -3.197609 -1.766825 16 6 0 1.134256 0.004824 3.560047 17 1 0 -0.937748 0.014532 -0.508089 18 1 0 -0.909763 -0.006087 1.923838 19 1 0 3.206233 -0.018005 2.011381 20 1 0 3.335422 -0.026034 -0.417128 21 1 0 0.438989 0.540892 -2.600757 22 1 0 4.114384 2.635465 -2.950604 23 1 0 3.802162 2.040212 -1.338527 24 1 0 2.536305 2.866248 -2.231011 25 1 0 3.096941 1.574712 -5.366676 26 1 0 1.406458 1.634312 -4.921913 27 1 0 2.105939 0.144735 -5.536555 28 1 0 5.049236 -0.283835 -3.718055 29 1 0 3.921622 -1.620124 -3.656948 30 1 0 4.572899 -0.952700 -2.174601 31 1 0 0.237208 -3.064198 -4.852142 32 1 0 1.737201 -2.165969 -4.892643 33 1 0 0.209702 -1.347521 -5.189205 34 1 0 -1.815134 -2.697220 -2.964837 35 1 0 -1.901681 -0.969502 -2.721892 36 1 0 -1.627855 -2.055327 -1.355991 37 1 0 1.170542 -3.083252 -0.694536 38 1 0 2.380780 -3.234227 -1.960361 39 1 0 0.900236 -4.166667 -2.042827 40 1 0 1.569704 0.927198 3.913038 41 1 0 1.697423 -0.842567 3.920074 42 1 0 0.114218 -0.068679 3.899969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363088 0.000000 3 N 2.362003 1.343985 0.000000 4 C 2.716464 2.322346 1.346344 0.000000 5 C 2.378241 2.716272 2.362224 1.361293 0.000000 6 C 1.405207 2.409981 2.790804 2.410009 1.406839 7 C 2.544062 3.792426 4.287919 3.790083 2.542662 8 Si 4.247054 5.336186 5.496145 4.616179 3.272334 9 C 4.622746 5.436944 5.370381 4.439318 3.357443 10 C 5.505846 6.748355 7.133923 6.393602 5.054856 11 C 5.309112 6.218804 6.099384 4.995574 3.762753 12 Si 3.334886 4.524232 5.194162 4.905684 3.851286 13 C 5.100504 6.355028 6.997101 6.564108 5.368208 14 C 3.343356 4.424253 5.462748 5.634179 4.864889 15 C 3.881583 4.662764 4.993845 4.616433 3.829050 16 C 3.736375 2.472486 1.494653 2.456264 3.723934 17 H 1.066648 2.093057 3.311300 3.782128 3.362117 18 H 2.128111 1.068712 2.060500 3.272229 3.784097 19 H 3.784958 3.271168 2.061165 1.069560 2.129401 20 H 3.361505 3.780858 3.310296 2.089533 1.065807 21 H 2.692436 4.024593 4.750336 4.464119 3.328209 22 H 5.707880 6.517804 6.396765 5.403250 4.354816 23 H 4.517805 5.090936 4.775507 3.731589 2.849404 24 H 4.430083 5.250312 5.348671 4.641301 3.666452 25 H 6.393119 7.573671 7.843654 7.001184 5.686457 26 H 5.373484 6.644572 7.180675 6.604192 5.322855 27 H 5.925316 7.215331 7.663755 6.951498 5.594888 28 H 6.276884 7.168916 6.983253 5.814953 4.627602 29 H 5.601535 6.573028 6.563192 5.553803 4.329991 30 H 5.152469 5.859547 5.534462 4.337781 3.267209 31 H 5.743593 6.933590 7.620236 7.274923 6.164468 32 H 5.625589 6.844229 7.311370 6.688711 5.434148 33 H 5.365411 6.692708 7.437888 7.058012 5.827851 34 H 4.399996 5.413007 6.430102 6.595980 5.826094 35 H 3.459049 4.609055 5.757259 5.986894 5.189968 36 H 2.951778 3.777257 4.860461 5.240097 4.716502 37 H 3.370310 3.887213 4.138183 3.903321 3.393794 38 H 4.468932 5.212835 5.309651 4.668686 3.808044 39 H 4.727016 5.456354 5.856565 5.591973 4.891153 40 H 4.316889 3.134631 2.110198 2.774573 4.054230 41 H 4.354095 3.182662 2.110399 2.719098 4.018871 42 H 3.902245 2.540379 2.105816 3.328343 4.466714 6 7 8 9 10 6 C 0.000000 7 C 1.502480 0.000000 8 Si 2.947210 1.933913 0.000000 9 C 3.428959 3.113104 1.888976 0.000000 10 C 4.427351 3.092194 1.880506 3.023377 0.000000 11 C 3.935920 3.168939 1.885105 3.094271 3.091606 12 Si 2.846167 1.957743 3.362558 4.951229 4.004156 13 C 4.448307 3.148489 3.691855 5.523959 3.516043 14 C 3.623037 3.164840 4.895858 6.230792 5.300291 15 C 3.393193 3.120094 4.268808 5.765243 5.334641 16 C 4.285282 5.782182 6.932221 6.650044 8.600902 17 H 2.152330 2.770932 4.605001 5.136979 5.544539 18 H 3.388489 4.668329 6.306382 6.401469 7.608956 19 H 3.390926 4.667964 5.206740 4.854169 7.049376 20 H 2.154594 2.767560 2.843429 2.901850 4.719572 21 H 2.089467 1.099119 2.420154 3.353550 2.992916 22 H 4.496380 4.044305 2.467107 1.088589 3.128887 23 H 3.342354 3.461906 2.544744 1.085389 4.007263 24 H 3.477219 3.248720 2.496007 1.088570 3.266299 25 H 5.245995 4.025220 2.459376 3.111234 1.088652 26 H 4.498132 3.221262 2.497774 3.294766 1.088442 27 H 4.897175 3.437908 2.521594 3.996745 1.083771 28 H 4.883436 4.099221 2.472006 3.283011 3.264517 29 H 4.325315 3.397874 2.504883 4.049600 3.330291 30 H 3.797345 3.440211 2.527098 3.345450 4.058447 31 H 5.248149 4.080051 4.752454 6.593382 4.558883 32 H 4.741149 3.407845 3.405169 5.289091 3.218618 33 H 4.776759 3.376373 3.807561 5.519693 3.155179 34 H 4.644120 4.069251 5.648423 7.128979 5.860168 35 H 3.824985 3.292723 4.958949 6.137320 5.124106 36 H 3.572591 3.568600 5.442311 6.604156 6.109375 37 H 3.113325 3.341102 4.682441 5.913184 5.973626 38 H 3.683259 3.335583 3.996257 5.496730 5.160791 39 H 4.409047 4.073020 5.210366 6.796313 6.071484 40 H 4.737840 6.229285 7.175348 6.604691 8.846601 41 H 4.751610 6.200573 7.288136 7.125422 9.034505 42 H 4.752168 6.222378 7.566352 7.365099 9.132535 11 12 13 14 15 11 C 0.000000 12 Si 3.931052 0.000000 13 C 4.044819 1.878153 0.000000 14 C 5.766446 1.886216 3.033208 0.000000 15 C 4.074809 1.881323 3.086572 3.071915 0.000000 16 C 7.426273 6.603106 8.431958 6.736297 6.217926 17 H 5.832320 3.224286 4.884248 2.707870 4.118478 18 H 7.248315 5.200689 7.031796 4.731670 5.361090 19 H 5.315207 5.782758 7.366453 6.631412 5.289077 20 H 2.958732 4.113536 5.360106 5.443292 3.997049 21 H 4.003668 2.377756 3.326109 3.032363 3.928523 22 H 3.336669 5.771266 6.075574 7.133167 6.578879 23 H 3.312131 5.301465 6.120645 6.584122 5.815589 24 H 4.040811 5.159973 5.808343 6.153611 6.203686 25 H 3.349428 5.038603 4.467724 6.386928 6.238701 26 H 4.042092 4.198758 3.827767 5.144270 5.771571 27 H 3.276328 3.791624 2.824419 5.110158 5.100303 28 H 1.088421 4.933600 4.801233 6.758990 5.125159 29 H 1.087206 3.579068 3.393472 5.461239 3.587926 30 H 1.087887 4.238255 4.712442 6.034124 3.980192 31 H 4.921098 2.449794 1.088815 3.174932 3.269757 32 H 3.353678 2.515739 1.085330 4.008349 3.319059 33 H 4.526929 2.502915 1.086607 3.257721 4.043477 34 H 6.348811 2.449915 3.048052 1.088990 3.385575 35 H 6.129693 2.520663 3.397862 1.088259 4.025149 36 H 6.257751 2.524270 3.982955 1.085405 3.180255 37 H 4.585784 2.504764 4.042583 3.302887 1.087557 38 H 3.352545 2.499743 3.318329 4.030015 1.087166 39 H 4.924619 2.476661 3.278741 3.259160 1.088336 40 H 7.724953 7.293081 9.072141 7.510429 7.024350 41 H 7.517625 6.851716 8.662358 7.105744 6.167325 42 H 8.188191 6.886092 8.751880 6.720950 6.583046 16 17 18 19 20 16 C 0.000000 17 H 4.565416 0.000000 18 H 2.618265 2.432176 0.000000 19 H 2.586886 4.849883 4.116944 0.000000 20 H 4.545768 4.274331 4.847898 2.431956 0.000000 21 H 6.223044 2.559633 4.752923 5.407571 3.671371 22 H 7.628238 6.193481 7.481980 5.699731 3.756176 23 H 5.937723 5.221088 6.085442 3.976590 2.310020 24 H 6.609829 4.813501 6.114611 5.173549 3.506288 25 H 9.273784 6.505286 8.467833 7.548802 5.207426 26 H 8.641353 5.253649 7.410809 7.351184 5.174045 27 H 9.149421 5.879324 8.048271 7.629447 5.267762 28 H 8.269290 6.799770 8.210832 6.024430 3.728235 29 H 7.905371 6.016718 7.555963 5.933677 3.658031 30 H 6.754799 5.837811 6.910344 4.501542 2.340678 31 H 8.999362 5.452513 7.522067 8.074798 6.204734 32 H 8.747792 5.579808 7.624692 7.378167 5.211897 33 H 8.901295 5.008461 7.324482 7.911716 5.855696 34 H 7.653369 3.762847 5.653409 7.560097 6.336741 35 H 7.044784 2.607377 4.847152 7.028514 5.799079 36 H 6.003408 2.340833 3.933487 6.233641 5.443677 37 H 5.257281 3.751788 4.544502 4.567468 3.756360 38 H 6.520750 4.865815 6.027898 5.176890 3.685839 39 H 6.989155 4.818301 6.026686 6.242245 5.071279 40 H 1.079348 5.163975 3.312958 2.681033 4.772499 41 H 1.079281 5.223732 3.388521 2.568953 4.707557 42 H 1.077695 4.532607 2.226555 3.623519 5.386585 21 22 23 24 25 21 H 0.000000 22 H 4.244779 0.000000 23 H 3.892572 1.746597 0.000000 24 H 3.153209 1.749688 1.755351 0.000000 25 H 3.972883 2.828036 4.115825 3.437263 0.000000 26 H 2.742139 3.495887 4.329528 3.167834 1.749028 27 H 3.399201 4.113967 4.908508 4.303309 1.748079 28 H 4.814863 3.159942 3.552258 4.295246 3.159684 29 H 4.232525 4.318115 4.334445 4.907131 3.716214 30 H 4.416066 3.699641 3.201653 4.328425 4.330774 31 H 4.255130 7.150839 7.149084 6.879417 5.473784 32 H 3.776929 5.698795 5.881136 5.748570 4.008278 33 H 3.212280 6.010162 6.261807 5.649765 4.111823 34 H 3.962196 7.974767 7.526099 7.101106 6.938783 35 H 2.788315 7.017202 6.595900 5.886396 6.201139 36 H 3.544241 7.584169 6.801385 6.505981 7.182373 37 H 4.159720 6.816140 5.795691 6.294649 6.872884 38 H 4.293272 6.199938 5.497882 6.108456 5.936477 39 H 4.762893 7.577849 6.887856 7.223159 6.988341 40 H 6.622483 7.516858 5.813915 6.514873 9.426814 41 H 6.783720 8.071222 6.355566 7.231520 9.697712 42 H 6.537315 8.381173 6.744641 7.215900 9.872592 26 27 28 29 30 26 H 0.000000 27 H 1.756673 0.000000 28 H 4.289335 3.486203 0.000000 29 H 4.303202 3.153467 1.749547 0.000000 30 H 4.926125 4.311959 1.748292 1.751276 0.000000 31 H 4.842315 3.775954 5.672053 4.133854 5.515965 32 H 3.814758 2.426920 3.986434 2.568381 4.111077 33 H 3.224127 2.437866 5.168829 4.024981 5.318008 34 H 5.742036 5.483179 7.315144 5.877884 6.668942 35 H 4.750128 5.022436 7.055333 5.933675 6.497691 36 H 5.961233 6.021512 7.300759 6.023331 6.351005 37 H 6.338910 5.894066 5.658857 4.299427 4.278537 38 H 5.781242 4.927685 4.349133 2.803200 3.171222 39 H 6.495903 5.678735 5.924270 4.268377 4.882151 40 H 8.864706 9.497084 8.473920 8.326168 7.043618 41 H 9.186965 9.516800 8.359895 7.934918 6.739848 42 H 9.077205 9.646786 9.079371 8.602924 7.586945 31 32 33 34 35 31 H 0.000000 32 H 1.748839 0.000000 33 H 1.749672 1.758141 0.000000 34 H 2.812241 4.076488 3.296887 0.000000 35 H 3.674311 4.402858 3.269323 1.746861 0.000000 36 H 4.088931 4.883007 4.309425 1.742265 1.766263 37 H 4.261122 4.334353 4.913047 3.770616 4.244604 38 H 3.603638 3.186479 4.324196 4.347762 4.903915 39 H 3.089870 3.581167 4.280668 3.222205 4.305082 40 H 9.722920 9.334654 9.480231 8.479310 7.724654 41 H 9.166224 8.911620 9.243769 7.948572 7.555487 42 H 9.251363 9.183830 9.179196 7.599815 6.980285 36 37 38 39 40 36 H 0.000000 37 H 3.053716 0.000000 38 H 4.221875 1.757777 0.000000 39 H 3.364632 1.750640 1.751644 0.000000 40 H 6.847080 6.121501 7.243764 7.865620 0.000000 41 H 6.353355 5.156830 6.384867 6.873233 1.774382 42 H 5.882746 5.595797 7.035727 7.261415 1.763627 41 42 41 H 0.000000 42 H 1.762341 0.000000 Interatomic angles: C1-C2-N3=121.5064 C2-N3-C4=119.3602 N3-C4-C5=121.4836 C2-C1-C6=121.0412 C1-C6-C7=122.0411 C6-C7-Si8=117.5579 C7-Si8-C9=109.0372 C7-Si8-C10=108.3127 C9-Si8-C10=106.6557 C7-Si8-C11=112.1457 C9-Si8-C11=110.1443 C10-Si8-C11=110.3721 C6-C7-Si12=109.9832 Si8-C7-Si12=119.5459 C7-Si12-C13=110.312 C7-Si12-C14=110.8251 C13-Si12-C14=107.3688 C7-Si12-C15=108.7092 C13-Si12-C15=110.3723 C14-Si12-C15=109.2466 C2-N3-C16=121.0616 C4-N3-C16=119.5782 C2-C1-H17=118.4468 C6-C1-H17=120.4716 C1-C2-H18=121.6478 N3-C2-H18=116.8447 N3-C4-H19=116.6502 C5-C4-H19=121.8646 C4-C5-H20=118.3314 C6-C7-H21=105.8194 Si8-C7-H21=102.3473 Si12-C7-H21= 98.1877 Si8-C9-H22=108.9178 Si8-C9-H23=114.9454 H22-C9-H23=106.914 Si8-C9-H24=111.0452 H22-C9-H24=106.9614 H23-C9-H24=107.6939 Si8-C10-H25=108.9119 Si8-C10-H26=111.7641 H25-C10-H26=106.9076 Si8-C10-H27=113.8414 H25-C10-H27=107.1561 H26-C10-H27=107.9384 Si8-C11-H28=109.5405 Si8-C11-H29=112.0497 H28-C11-H29=107.058 Si8-C11-H30=113.7076 H28-C11-H30=106.8985 H29-C11-H30=107.2496 Si12-C13-H31=108.3636 Si12-C13-H32=113.468 H31-C13-H32=107.1008 Si12-C13-H33=112.4156 H31-C13-H33=107.0836 H32-C13-H33=108.0905 Si12-C14-H34=107.8371 Si12-C14-H35=113.1141 H34-C14-H35=106.7054 Si12-C14-H36=113.5504 H34-C14-H36=106.5018 H35-C14-H36=108.6963 Si12-C15-H37=112.2836 Si12-C15-H38=111.925 H37-C15-H38=107.8557 Si12-C15-H39=110.1403 H37-C15-H39=107.1359 H38-C15-H39=107.2529 N3-C16-H40=109.0659 N3-C16-H41=109.0859 H40-C16-H41=110.5699 N3-C16-H42=108.816 H40-C16-H42=109.6931 H41-C16-H42=109.5796 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.736630 0.712343 -1.064663 2 6 0 3.080103 0.635060 -0.847599 3 7 0 3.601461 -0.247080 0.022061 4 6 0 2.779724 -1.071650 0.698430 5 6 0 1.431151 -1.038345 0.515781 6 6 0 0.845316 -0.151448 -0.405852 7 6 0 -0.644889 0.003906 -0.518094 8 14 0 -1.737738 -1.542702 -0.126043 9 6 0 -0.882110 -3.087653 -0.796310 10 6 0 -3.358551 -1.374155 -1.064583 11 6 0 -2.065388 -1.731608 1.720733 12 14 0 -1.186352 1.762882 0.149427 13 6 0 -3.059261 1.887793 0.213182 14 6 0 -0.569214 3.132213 -0.991574 15 6 0 -0.454800 2.008607 1.865186 16 6 0 5.076667 -0.326551 0.248861 17 1 0 1.376865 1.420672 -1.776406 18 1 0 3.767982 1.276147 -1.355512 19 1 0 3.239453 -1.746434 1.389280 20 1 0 0.825985 -1.698288 1.093877 21 1 0 -0.849137 0.171679 -1.584957 22 1 0 -1.575448 -3.925327 -0.745218 23 1 0 0.012635 -3.385070 -0.258684 24 1 0 -0.612492 -2.961994 -1.843449 25 1 0 -3.889408 -2.323794 -1.025343 26 1 0 -3.194183 -1.146602 -2.116205 27 1 0 -4.022818 -0.619608 -0.659655 28 1 0 -2.703551 -2.596795 1.890616 29 1 0 -2.581472 -0.868575 2.134069 30 1 0 -1.164485 -1.882274 2.311641 31 1 0 -3.324868 2.883195 0.565525 32 1 0 -3.517029 1.176017 0.892714 33 1 0 -3.516392 1.762766 -0.764629 34 1 0 -1.129435 4.036943 -0.760236 35 1 0 -0.739614 2.919571 -2.045166 36 1 0 0.479401 3.374406 -0.850672 37 1 0 0.632195 1.974250 1.858829 38 1 0 -0.807922 1.258368 2.568306 39 1 0 -0.742581 2.981333 2.259472 40 1 0 5.433023 -1.289803 -0.083023 41 1 0 5.280099 -0.188465 1.299763 42 1 0 5.557978 0.453664 -0.317735 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5535428 0.3091254 0.2370078 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1424.1546493785 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.67020213 A.U. after 12 cycles Convg = 0.5884D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000968363 0.012380054 -0.001618018 2 6 -0.000126072 0.000061629 0.000170207 3 7 0.000026948 -0.000084069 -0.000190803 4 6 -0.000125093 0.000087076 0.000323288 5 6 -0.000060601 0.000288395 -0.000432248 6 6 0.006349223 -0.021344003 0.003211524 7 6 -0.013738130 0.012070378 -0.003170512 8 14 0.000088854 -0.001242903 0.000028997 9 6 -0.000118276 0.000164429 -0.000036465 10 6 -0.000068002 0.000057304 -0.000046785 11 6 -0.000080470 0.000081084 0.000207611 12 14 0.009194210 -0.004213967 0.001309995 13 6 0.000035392 -0.000030420 0.000017107 14 6 -0.000046066 0.000537344 -0.000217327 15 6 -0.000087538 -0.000415894 -0.000360029 16 6 0.000062528 0.000114633 0.000072548 17 1 -0.000588245 -0.000675603 -0.000440376 18 1 0.000013613 -0.000026916 0.000002904 19 1 -0.000004485 -0.000118119 0.000019128 20 1 -0.000183296 -0.000262576 0.000154408 21 1 0.000368161 0.001688920 0.000311591 22 1 -0.000048307 -0.000022306 -0.000024236 23 1 0.000057246 0.000120044 -0.000055871 24 1 0.000035008 0.000059415 -0.000012473 25 1 -0.000024185 -0.000022382 -0.000008232 26 1 -0.000015404 0.000009232 -0.000036836 27 1 0.000013531 -0.000024708 0.000022944 28 1 0.000024281 -0.000030571 -0.000055294 29 1 -0.000186042 -0.000077192 -0.000103205 30 1 -0.000095469 0.000085729 0.000156094 31 1 0.000079441 -0.000045382 -0.000005556 32 1 0.000127357 0.000067969 0.000071054 33 1 -0.000058236 -0.000005999 -0.000026702 34 1 -0.000092369 0.000204015 -0.000019484 35 1 -0.000074672 0.000046941 0.000145581 36 1 0.000113294 0.000366119 0.000543180 37 1 -0.000088869 0.000001017 0.000041643 38 1 0.000181877 0.000138885 0.000000904 39 1 0.000133312 0.000016350 0.000062740 40 1 0.000000639 0.000015285 0.000040934 41 1 -0.000035743 0.000013602 -0.000056670 42 1 0.000009017 -0.000032836 0.000002740 ------------------------------------------------------------------- Cartesian Forces: Max 0.021344003 RMS 0.002980543 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000106( 1) 3 N 2 -0.000299( 2) 1 -0.000671( 42) 4 C 3 -0.000358( 3) 2 -0.000822( 43) 1 -0.000403( 82) 0 5 C 4 0.000268( 4) 3 -0.000536( 44) 2 0.000079( 83) 0 6 C 1 0.000440( 5) 2 0.000588( 45) 3 0.000599( 84) 0 7 C 6 0.000254( 6) 1 -0.003801( 46) 2 0.001204( 85) 0 8 Si 7 -0.000646( 7) 6 0.002124( 47) 1 0.002166( 86) 0 9 C 8 0.000194( 8) 7 0.000488( 48) 6 -0.001127( 87) 0 10 C 8 0.000094( 9) 7 -0.000251( 49) 6 -0.000075( 88) 0 11 C 8 -0.000294( 10) 7 -0.001323( 50) 6 -0.000305( 89) 0 12 Si 7 -0.001199( 11) 6 -0.003579( 51) 1 -0.031611( 90) 0 13 C 12 -0.000030( 12) 7 -0.000393( 52) 6 0.000677( 91) 0 14 C 12 0.000157( 13) 7 -0.005059( 53) 6 -0.000335( 92) 0 15 C 12 0.000118( 14) 7 0.000366( 54) 6 -0.000917( 93) 0 16 C 3 0.000060( 15) 2 0.000118( 55) 1 -0.000111( 94) 0 17 H 1 0.000718( 16) 2 0.000226( 56) 3 -0.001213( 95) 0 18 H 2 -0.000010( 17) 1 0.000019( 57) 6 0.000046( 96) 0 19 H 4 0.000009( 18) 3 -0.000038( 58) 2 0.000213( 97) 0 20 H 5 -0.000226( 19) 4 -0.000127( 59) 3 0.000474( 98) 0 21 H 7 0.000627( 20) 6 -0.001363( 60) 1 0.003005( 99) 0 22 H 9 -0.000029( 21) 8 -0.000075( 61) 7 0.000069( 100) 0 23 H 9 -0.000041( 22) 8 0.000253( 62) 7 0.000116( 101) 0 24 H 9 0.000011( 23) 8 0.000114( 63) 7 -0.000080( 102) 0 25 H 10 -0.000026( 24) 8 0.000038( 64) 7 0.000023( 103) 0 26 H 10 0.000019( 25) 8 0.000075( 65) 7 -0.000006( 104) 0 27 H 10 0.000004( 26) 8 -0.000073( 66) 7 -0.000013( 105) 0 28 H 11 0.000035( 27) 8 0.000059( 67) 7 -0.000097( 106) 0 29 H 11 0.000161( 28) 8 -0.000326( 68) 7 0.000006( 107) 0 30 H 11 0.000089( 29) 8 -0.000372( 69) 7 0.000013( 108) 0 31 H 13 0.000008( 30) 12 0.000042( 70) 7 -0.000174( 109) 0 32 H 13 0.000099( 31) 12 -0.000232( 71) 7 -0.000108( 110) 0 33 H 13 0.000037( 32) 12 0.000013( 72) 7 -0.000100( 111) 0 34 H 14 -0.000108( 33) 12 0.000251( 73) 7 -0.000303( 112) 0 35 H 14 0.000031( 34) 12 0.000195( 74) 7 -0.000261( 113) 0 36 H 14 0.000435( 35) 12 -0.000430( 75) 7 0.000860( 114) 0 37 H 15 0.000053( 36) 12 -0.000086( 76) 7 0.000136( 115) 0 38 H 15 0.000174( 37) 12 -0.000185( 77) 7 0.000225( 116) 0 39 H 15 -0.000081( 38) 12 0.000238( 78) 7 0.000088( 117) 0 40 H 16 0.000027( 39) 3 0.000070( 79) 2 0.000011( 118) 0 41 H 16 -0.000048( 40) 3 -0.000088( 80) 2 -0.000043( 119) 0 42 H 16 -0.000005( 41) 3 0.000009( 81) 2 0.000064( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.031610552 RMS 0.003011879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 4 out of a maximum of 130 on scan point 16 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 3 4 Trust test= 7.03D-01 RLast= 1.80D-01 DXMaxT set to 1.54D-01 Eigenvalues --- 0.00099 0.00212 0.00423 0.00687 0.00739 Eigenvalues --- 0.01010 0.01483 0.02252 0.03601 0.04160 Eigenvalues --- 0.04900 0.07036 0.07674 0.07757 0.07848 Eigenvalues --- 0.08039 0.08189 0.08236 0.08294 0.08509 Eigenvalues --- 0.09084 0.09126 0.09268 0.09373 0.09770 Eigenvalues --- 0.10430 0.10965 0.13068 0.13196 0.15895 Eigenvalues --- 0.17119 0.17767 0.17883 0.18325 0.18719 Eigenvalues --- 0.18878 0.19488 0.19696 0.19925 0.20156 Eigenvalues --- 0.20591 0.21135 0.21766 0.22060 0.22626 Eigenvalues --- 0.23131 0.24387 0.26483 0.28226 0.28707 Eigenvalues --- 0.29924 0.30162 0.30250 0.30678 0.31189 Eigenvalues --- 0.31505 0.31711 0.31973 0.32358 0.32572 Eigenvalues --- 0.33065 0.33136 0.33327 0.33694 0.33889 Eigenvalues --- 0.34050 0.34170 0.34331 0.35064 0.35139 Eigenvalues --- 0.35175 0.36003 0.36285 0.36413 0.37615 Eigenvalues --- 0.38103 0.38349 0.38377 0.38406 0.38437 Eigenvalues --- 0.38464 0.38504 0.38528 0.38585 0.38618 Eigenvalues --- 0.38676 0.38792 0.39014 0.39239 0.39289 Eigenvalues --- 0.39482 0.39675 0.39974 0.40335 0.40638 Eigenvalues --- 0.40815 0.41167 0.41247 0.41311 0.41611 Eigenvalues --- 0.42765 0.43865 0.45176 0.47251 0.48117 Eigenvalues --- 0.49327 0.50100 0.51848 0.54663 0.56314 Eigenvalues --- 0.59721 0.61850 0.68046 0.76268 0.83503 Eigenvalues --- 0.98642 2.14271 3.47549 24.156481000.00000 RFO step: Lambda=-1.84477769D-04. Quartic linear search produced a step of 0.44883. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57586 0.00011 -0.00048 0.00025 -0.00022 2.57564 r2 2.53976 -0.00030 0.00026 0.00070 0.00096 2.54072 r3 2.54422 -0.00036 -0.00064 -0.00066 -0.00130 2.54292 r4 2.57247 0.00027 0.00068 0.00112 0.00180 2.57427 r5 2.65546 0.00044 0.00114 -0.00014 0.00100 2.65646 r6 2.83928 0.00025 0.00107 0.00522 0.00629 2.84557 r7 3.65457 -0.00065 0.00048 -0.00359 -0.00311 3.65146 r8 3.56965 0.00019 0.00064 0.00060 0.00124 3.57089 r9 3.55364 0.00009 0.00032 0.00080 0.00113 3.55477 r10 3.56233 -0.00029 0.00062 -0.00139 -0.00077 3.56156 r11 3.69960 -0.00120 0.00015 -0.00271 -0.00256 3.69704 r12 3.54919 -0.00003 0.00025 0.00003 0.00028 3.54947 r13 3.56443 0.00016 0.00065 0.00174 0.00238 3.56682 r14 3.55519 0.00012 0.00011 0.00136 0.00147 3.55665 r15 2.82448 0.00006 0.00001 0.00053 0.00054 2.82503 r16 2.01567 0.00072 0.00067 0.00022 0.00089 2.01656 r17 2.01957 -0.00001 -0.00002 -0.00002 -0.00004 2.01953 r18 2.02118 0.00001 0.00003 -0.00002 0.00001 2.02119 r19 2.01408 -0.00023 -0.00113 0.00046 -0.00067 2.01341 r20 2.07703 0.00063 0.00039 -0.00093 -0.00054 2.07649 r21 2.05713 -0.00003 0.00015 -0.00014 0.00000 2.05714 r22 2.05109 -0.00004 -0.00035 0.00068 0.00033 2.05142 r23 2.05710 0.00001 0.00004 0.00000 0.00004 2.05714 r24 2.05725 -0.00003 0.00005 -0.00012 -0.00007 2.05718 r25 2.05686 0.00002 0.00002 0.00009 0.00011 2.05697 r26 2.04803 0.00000 -0.00020 -0.00009 -0.00029 2.04774 r27 2.05682 0.00004 -0.00006 0.00002 -0.00004 2.05678 r28 2.05452 0.00016 0.00003 0.00001 0.00004 2.05456 r29 2.05581 0.00009 -0.00005 0.00024 0.00020 2.05600 r30 2.05756 0.00001 0.00008 0.00005 0.00013 2.05770 r31 2.05098 0.00010 -0.00028 0.00021 -0.00007 2.05091 r32 2.05339 0.00004 -0.00008 0.00002 -0.00005 2.05334 r33 2.05789 -0.00011 -0.00001 -0.00079 -0.00080 2.05710 r34 2.05651 0.00003 -0.00002 0.00039 0.00037 2.05688 r35 2.05112 0.00043 0.00030 0.00072 0.00102 2.05214 r36 2.05519 0.00005 -0.00007 -0.00005 -0.00011 2.05507 r37 2.05445 0.00017 0.00014 0.00025 0.00039 2.05483 r38 2.05666 -0.00008 -0.00014 -0.00037 -0.00051 2.05615 r39 2.03967 0.00003 0.00000 0.00010 0.00011 2.03978 r40 2.03955 -0.00005 -0.00002 -0.00027 -0.00028 2.03926 r41 2.03655 -0.00001 0.00000 0.00001 0.00002 2.03656 a1 2.12069 -0.00067 -0.00071 -0.00041 -0.00112 2.11957 a2 2.08323 -0.00082 -0.00028 0.00091 0.00063 2.08386 a3 2.12029 -0.00054 0.00082 -0.00028 0.00054 2.12083 a4 2.11257 0.00059 0.00112 -0.00140 -0.00028 2.11229 a5 2.13002 -0.00380 -0.00933 0.00087 -0.00845 2.12156 a6 2.05177 0.00212 0.00586 -0.00673 -0.00088 2.05090 a7 1.90306 0.00049 0.00374 -0.00282 0.00091 1.90397 a8 1.89041 -0.00025 -0.00019 0.00136 0.00117 1.89158 a9 1.95731 -0.00132 -0.00096 -0.00197 -0.00293 1.95438 a10 1.91957 -0.00358 -0.00592 -0.00468 -0.01060 1.90897 a11 1.92531 -0.00039 0.00262 0.00261 0.00523 1.93054 a12 1.93426 -0.00506 -0.00238 -0.00935 -0.01173 1.92253 a13 1.89733 0.00037 -0.00013 0.00098 0.00086 1.89819 a14 2.11292 0.00012 0.00009 -0.00072 -0.00062 2.11230 a15 2.06729 0.00023 -0.00003 0.00043 0.00040 2.06769 a16 2.12316 0.00002 0.00034 0.00085 0.00120 2.12435 a17 2.03593 -0.00004 -0.00001 0.00010 0.00008 2.03601 a18 2.06527 -0.00013 -0.00174 0.00108 -0.00065 2.06462 a19 1.84690 -0.00136 0.00278 -0.00326 -0.00048 1.84641 a20 1.90097 -0.00008 -0.00197 0.00100 -0.00097 1.90000 a21 2.00618 0.00025 0.00451 -0.00308 0.00143 2.00760 a22 1.93810 0.00011 -0.00126 0.00169 0.00043 1.93853 a23 1.90087 0.00004 -0.00119 0.00079 -0.00040 1.90047 a24 1.95065 0.00007 0.00004 0.00009 0.00014 1.95079 a25 1.98691 -0.00007 0.00135 -0.00047 0.00088 1.98779 a26 1.91184 0.00006 0.00009 0.00137 0.00146 1.91331 a27 1.95564 -0.00033 -0.00048 0.00054 0.00006 1.95569 a28 1.98457 -0.00037 0.00112 -0.00409 -0.00298 1.98160 a29 1.89130 0.00004 -0.00125 0.00022 -0.00103 1.89027 a30 1.98039 -0.00023 0.00141 -0.00265 -0.00124 1.97915 a31 1.96202 0.00001 -0.00010 0.00185 0.00175 1.96377 a32 1.88211 0.00025 0.00026 0.00892 0.00918 1.89129 a33 1.97421 0.00019 -0.00007 -0.00442 -0.00448 1.96973 a34 1.98183 -0.00043 -0.00002 -0.00426 -0.00427 1.97756 a35 1.95972 -0.00009 -0.00006 0.00017 0.00011 1.95983 a36 1.95346 -0.00019 -0.00017 0.00178 0.00161 1.95507 a37 1.92231 0.00024 -0.00022 -0.00081 -0.00103 1.92128 a38 1.90356 0.00007 -0.00001 0.00063 0.00062 1.90417 a39 1.90391 -0.00009 -0.00017 -0.00063 -0.00080 1.90311 a40 1.89920 0.00001 0.00009 -0.00024 -0.00015 1.89905 d1 -0.00348 -0.00040 -0.00241 -0.00016 -0.00257 -0.00604 d2 0.00707 0.00008 0.00117 0.00281 0.00398 0.01105 d3 -0.02471 0.00060 -0.00120 0.00104 -0.00017 -0.02488 d4 3.02983 0.00120 -0.00011 0.00550 0.00539 3.03522 d6 5.61576 -0.00113 -0.01559 -0.02064 -0.03623 5.57953 d7 3.59651 -0.00007 -0.01288 -0.02119 -0.03407 3.56244 d8 1.46641 -0.00031 -0.01187 -0.02493 -0.03681 1.42961 d10 3.26387 0.00068 0.01113 0.01442 0.02555 3.28942 d11 1.19087 -0.00033 0.01078 0.01246 0.02324 1.21411 d12 5.37832 -0.00092 0.00939 0.01114 0.02053 5.39885 d13 3.13783 -0.00011 -0.00014 -0.00571 -0.00585 3.13197 d14 3.15709 -0.00121 -0.00341 -0.00500 -0.00840 3.14869 d15 3.12357 0.00005 0.00009 -0.00077 -0.00068 3.12289 d16 3.15635 0.00021 0.00212 0.00317 0.00529 3.16163 d17 3.16558 0.00047 0.00406 -0.00073 0.00333 3.16891 d18 7.07036 0.00300 0.02775 0.00795 0.03571 7.10607 d19 3.32604 0.00007 0.00512 0.00897 0.01409 3.34013 d20 1.23325 0.00012 0.00419 0.01072 0.01490 1.24816 d21 5.37742 -0.00008 0.00244 0.01082 0.01326 5.39068 d22 2.93298 0.00002 -0.01615 -0.00788 -0.02403 2.90895 d23 0.87538 -0.00001 -0.01502 -0.00839 -0.02341 0.85197 d24 5.01851 -0.00001 -0.01607 -0.00765 -0.02372 4.99479 d25 3.11576 -0.00010 -0.00119 -0.01430 -0.01549 3.10028 d26 1.04479 0.00001 -0.00076 -0.01561 -0.01638 1.02841 d27 5.20178 0.00001 -0.00046 -0.01538 -0.01584 5.18594 d28 3.16427 -0.00017 -0.00706 -0.00919 -0.01625 3.14802 d29 1.09067 -0.00011 -0.00680 -0.00714 -0.01394 1.07673 d30 5.22635 -0.00010 -0.00796 -0.00679 -0.01475 5.21160 d31 2.85031 -0.00030 -0.03016 0.01653 -0.01363 2.83668 d32 0.79512 -0.00026 -0.02982 0.01360 -0.01621 0.77891 d33 4.90558 0.00086 -0.02949 0.02316 -0.00633 4.89925 d34 1.06002 0.00014 -0.00097 0.02959 0.02862 1.08865 d35 -1.06014 0.00023 -0.00073 0.02786 0.02713 -1.03301 d36 3.14228 0.00009 -0.00071 0.02899 0.02828 3.17056 d37 -2.01282 0.00001 0.00414 0.03425 0.03839 -1.97442 d38 2.16095 -0.00004 0.00431 0.03394 0.03825 2.19920 d39 0.07516 0.00006 0.00443 0.03549 0.03993 0.11509 d5 9.05110 0.00217 0.03063 0.00842 0.03905 9.09015 d9 5.23599 -0.03161 0.00000 0.00000 0.00000 5.23599 Item Value Threshold Converged? Maximum Force 0.005059 0.002500 NO RMS Force 0.000866 0.001667 YES Maximum Displacement 0.039926 0.010000 NO RMS Displacement 0.012950 0.006667 NO Predicted change in Energy=-2.193953D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.362970( 1) 3 3 N 2 1.344492( 2) 1 121.442( 42) 4 4 C 3 1.345654( 3) 2 119.396( 43) 1 -0.346( 82) 0 5 5 C 4 1.362246( 4) 3 121.514( 44) 2 0.633( 83) 0 6 6 C 1 1.405736( 5) 2 121.025( 45) 3 -1.426( 84) 0 7 7 C 6 1.505809( 6) 1 121.557( 46) 2 173.905( 85) 0 8 8 Si 7 1.932268( 7) 6 117.508( 47) 1 520.828( 86) 0 9 9 C 8 1.889632( 8) 7 109.090( 48) 6 319.683( 87) 0 10 10 C 8 1.881102( 9) 7 108.380( 49) 6 204.113( 88) 0 11 11 C 8 1.884696( 10) 7 111.978( 50) 6 81.910( 89) 0 12 12 Si 7 1.956389( 11) 6 109.376( 51) 1 300.000( 90) 0 13 13 C 12 1.878301( 12) 7 110.612( 52) 6 188.470( 91) 0 14 14 C 12 1.887478( 13) 7 110.153( 53) 6 69.563( 92) 0 15 15 C 12 1.882100( 14) 7 108.758( 54) 6 309.331( 93) 0 16 16 C 3 1.494941( 15) 2 121.026( 55) 1 179.449( 94) 0 17 17 H 1 1.067120( 16) 2 118.470( 56) 3 180.406( 95) 0 18 18 H 2 1.068689( 17) 1 121.716( 57) 6 178.928( 96) 0 19 19 H 4 1.069568( 18) 3 116.655( 58) 2 181.148( 97) 0 20 20 H 5 1.065452( 19) 4 118.294( 59) 3 181.565( 98) 0 21 21 H 7 1.098833( 20) 6 105.792( 60) 1 407.148( 99) 0 22 22 H 9 1.088590( 21) 8 108.862( 61) 7 191.375(100) 0 23 23 H 9 1.085564( 22) 8 115.027( 62) 7 71.514(101) 0 24 24 H 9 1.088592( 23) 8 111.070( 63) 7 308.863(102) 0 25 25 H 10 1.088614( 24) 8 108.889( 64) 7 166.671(103) 0 26 26 H 10 1.088501( 25) 8 111.772( 65) 7 48.814(104) 0 27 27 H 10 1.083619( 26) 8 113.892( 66) 7 286.181(105) 0 28 28 H 11 1.088402( 27) 8 109.624( 67) 7 177.633(106) 0 29 29 H 11 1.087228( 28) 8 112.053( 68) 7 58.924(107) 0 30 30 H 11 1.087990( 29) 8 113.537( 69) 7 297.133(108) 0 31 31 H 13 1.088886( 30) 12 108.304( 70) 7 180.368(109) 0 32 32 H 13 1.085295( 31) 12 113.397( 71) 7 61.692(110) 0 33 33 H 13 1.086579( 32) 12 112.516( 72) 7 298.602(111) 0 34 34 H 14 1.088569( 33) 12 108.363( 73) 7 162.530(112) 0 35 35 H 14 1.088455( 34) 12 112.857( 74) 7 44.628(113) 0 36 36 H 14 1.085944( 35) 12 113.306( 75) 7 280.706(114) 0 37 37 H 15 1.087496( 36) 12 112.290( 76) 7 62.375(115) 0 38 38 H 15 1.087371( 37) 12 112.017( 77) 7 -59.187(116) 0 39 39 H 15 1.088067( 38) 12 110.081( 78) 7 181.660(117) 0 40 40 H 16 1.079405( 39) 3 109.101( 79) 2 -113.126(118) 0 41 41 H 16 1.079131( 40) 3 109.040( 80) 2 126.005(119) 0 42 42 H 16 1.077703( 41) 3 108.807( 81) 2 6.594(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.362970 3 7 0 1.147073 0.000000 2.064312 4 6 0 2.322154 -0.007084 1.408629 5 6 0 2.378145 -0.001446 0.047547 6 6 0 1.204260 0.029970 -0.724537 7 6 0 1.225351 -0.105783 -2.224066 8 14 0 2.806624 0.502610 -3.153095 9 6 0 3.406187 2.111634 -2.364250 10 6 0 2.329946 0.921135 -4.924015 11 6 0 4.181025 -0.786699 -3.125130 12 14 0 0.441637 -1.825098 -2.731217 13 6 0 0.681356 -2.145443 -4.566409 14 6 0 -1.414425 -1.820153 -2.388311 15 6 0 1.267942 -3.186367 -1.727989 16 6 0 1.136240 0.012322 3.559162 17 1 0 -0.938049 0.006653 -0.508689 18 1 0 -0.909075 -0.005616 1.924794 19 1 0 3.206793 -0.025932 2.009491 20 1 0 3.335667 -0.033148 -0.418646 21 1 0 0.451183 0.578938 -2.597234 22 1 0 4.165218 2.556436 -3.005384 23 1 0 3.849966 2.002835 -1.379530 24 1 0 2.595717 2.833956 -2.284118 25 1 0 3.141897 1.481246 -5.384547 26 1 0 1.445707 1.554589 -4.965157 27 1 0 2.147352 0.052953 -5.546228 28 1 0 5.035262 -0.422747 -3.692966 29 1 0 3.871006 -1.723787 -3.581003 30 1 0 4.540692 -1.016709 -2.124402 31 1 0 0.227152 -3.105073 -4.808243 32 1 0 1.724250 -2.203456 -4.861146 33 1 0 0.196369 -1.396393 -5.186381 34 1 0 -1.869058 -2.634481 -2.949703 35 1 0 -1.902515 -0.904192 -2.716211 36 1 0 -1.658756 -1.987472 -1.343523 37 1 0 1.098407 -3.072380 -0.659854 38 1 0 2.342108 -3.219967 -1.893560 39 1 0 0.868002 -4.156845 -2.014538 40 1 0 1.538974 0.951217 3.907585 41 1 0 1.729191 -0.812930 3.922329 42 1 0 0.119760 -0.096935 3.900155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362970 0.000000 3 N 2.361601 1.344492 0.000000 4 C 2.716006 2.322614 1.345654 0.000000 5 C 2.378621 2.717704 2.362812 1.362246 0.000000 6 C 1.405736 2.410151 2.789596 2.408622 1.405385 7 C 2.541485 3.792032 4.290397 3.795945 2.549519 8 Si 4.251090 5.340842 5.498005 4.615607 3.268298 9 C 4.653041 5.472959 5.401365 4.460797 3.367304 10 C 5.524768 6.767814 7.147334 6.400315 5.056669 11 C 5.278855 6.184085 6.062513 4.961671 3.732677 12 Si 3.314449 4.504264 5.179355 4.896923 3.846726 13 C 5.091097 6.342295 6.984717 6.554837 5.363246 14 C 3.319274 4.402915 5.449777 5.627254 4.860523 15 C 3.840125 4.616778 4.954704 4.588854 3.811666 16 C 3.736152 2.472742 1.494941 2.455924 3.724777 17 H 1.067120 2.093582 3.311814 3.782225 3.362531 18 H 2.128681 1.068689 2.060884 3.272197 3.785485 19 H 3.784475 3.271419 2.060612 1.069568 2.129902 20 H 3.361999 3.781789 3.310003 2.089695 1.065452 21 H 2.698955 4.027648 4.748625 4.459922 3.323386 22 H 5.737311 6.554915 6.430114 5.426972 4.365406 23 H 4.553756 5.133702 4.814252 3.761359 2.867045 24 H 4.470599 5.298142 5.388759 4.667198 3.677432 25 H 6.407726 7.589110 7.852318 7.002453 5.682370 26 H 5.399963 6.674728 7.205508 6.620584 5.330842 27 H 5.947653 7.235395 7.676176 6.957313 5.598798 28 H 6.258640 7.148081 6.960098 5.793099 4.607515 29 H 5.547946 6.511451 6.500832 5.499312 4.285027 30 H 5.115140 5.814924 5.485951 4.292267 3.228734 31 H 5.728200 6.912086 7.597350 7.255072 6.151257 32 H 5.608832 6.824066 7.290426 6.670204 5.419565 33 H 5.374665 6.699438 7.444884 7.067058 5.839522 34 H 4.374313 5.388229 6.416999 6.592764 5.827102 35 H 3.437285 4.590952 5.742034 5.972181 5.174685 36 H 2.916602 3.745213 4.841080 5.229142 4.709134 37 H 3.328878 3.838989 4.106454 3.895153 3.401291 38 H 4.408994 5.143797 5.240328 4.607327 3.758732 39 H 4.700123 5.425896 5.830459 5.572535 4.878531 40 H 4.306097 3.122230 2.110937 2.788636 4.063455 41 H 4.362983 3.193944 2.109964 2.705491 4.011682 42 H 3.903197 2.541859 2.105965 3.326607 4.466768 6 7 8 9 10 6 C 0.000000 7 C 1.505809 0.000000 8 Si 2.947686 1.932268 0.000000 9 C 3.445354 3.113300 1.889632 0.000000 10 C 4.438125 3.092638 1.881102 3.021255 0.000000 11 C 3.910361 3.164107 1.884696 3.095101 3.095025 12 Si 2.837188 1.956389 3.345052 4.941769 3.989469 13 C 4.445878 3.153207 3.677827 5.513340 3.499947 14 C 3.612285 3.151897 4.878255 6.220757 5.288172 15 C 3.369836 3.120562 4.243468 5.748542 5.311685 16 C 4.284276 5.785121 6.934332 6.681810 8.614822 17 H 2.153282 2.763235 4.611013 5.171696 5.568767 18 H 3.389161 4.666782 6.312660 6.442060 7.632582 19 H 3.389421 4.674986 5.204977 4.872223 7.052610 20 H 2.154170 2.778174 2.836218 2.896625 4.713860 21 H 2.091766 1.098833 2.421345 3.336989 3.010109 22 H 4.511381 4.042360 2.466940 1.088590 3.118265 23 H 3.364665 3.471039 2.546520 1.085564 4.005485 24 H 3.497254 3.244006 2.496953 1.088592 3.270867 25 H 5.251317 4.022492 2.459576 3.096681 1.088614 26 H 4.512828 3.212315 2.498464 3.304315 1.088501 27 H 4.913111 3.451382 2.522681 3.993472 1.083619 28 H 4.867555 4.095552 2.472766 3.292789 3.261938 29 H 4.283292 3.385070 2.504567 4.050555 3.342777 30 H 3.766554 3.439651 2.524585 3.336339 4.059615 31 H 5.240218 4.082904 4.733769 6.579771 4.543731 32 H 4.729706 3.406365 3.378131 5.261502 3.183377 33 H 4.791493 3.391134 3.814957 5.529341 3.161000 34 H 4.636372 4.061555 5.634245 7.120153 5.845677 35 H 3.806767 3.265457 4.934162 6.115669 5.110767 36 H 3.556694 3.554460 5.423530 6.595317 6.098332 37 H 3.104829 3.356125 4.681326 5.924932 5.970588 38 H 3.636399 3.324834 3.957244 5.457085 5.131523 39 H 4.393927 4.072187 5.173499 6.771891 6.032264 40 H 4.734689 6.229988 7.187585 6.645973 8.867000 41 H 4.751779 6.207422 7.276891 7.133475 9.034694 42 H 4.751844 6.223222 7.571461 7.410880 9.153543 11 12 13 14 15 11 C 0.000000 12 Si 3.900829 0.000000 13 C 4.021338 1.878301 0.000000 14 C 5.737594 1.887478 3.040102 0.000000 15 C 4.024483 1.882100 3.079648 3.081827 0.000000 16 C 7.388432 6.589952 8.419488 6.725793 6.180852 17 H 5.803456 3.193506 4.870224 2.664044 4.067981 18 H 7.212555 5.178164 7.017411 4.706463 5.310311 19 H 5.281310 5.775587 7.356129 6.626880 5.264623 20 H 2.933859 4.115152 5.358273 5.443926 3.991573 21 H 4.006914 2.407785 3.369404 3.046272 3.949709 22 H 3.345316 5.756567 6.056547 7.118125 6.557875 23 H 3.307298 5.300645 6.115922 6.583819 5.806555 24 H 4.040996 5.152354 5.802418 6.144332 6.190037 25 H 3.365758 5.026278 4.458306 6.374695 6.218419 26 H 4.043426 4.173838 3.799141 5.119508 5.743476 27 H 3.271476 3.789568 2.818180 5.115390 5.083847 28 H 1.088402 4.898259 4.763096 6.727059 5.068671 29 H 1.087228 3.534540 3.364920 5.419186 3.514078 30 H 1.087990 4.221844 4.704457 6.014863 3.946574 31 H 4.882707 2.449158 1.088886 3.194036 3.252355 32 H 3.325160 2.514925 1.085295 4.014115 3.315268 33 H 4.527468 2.504351 1.086579 3.256290 4.038904 34 H 6.328395 2.458078 3.059004 1.088569 3.411441 35 H 6.098400 2.518599 3.411792 1.088455 4.029479 36 H 6.222461 2.522639 3.985984 1.085944 3.186020 37 H 4.561190 2.505515 4.036622 3.296962 1.087496 38 H 3.289251 2.501823 3.325180 4.039282 1.087371 39 H 4.854628 2.476380 3.254630 3.287751 1.088067 40 H 7.711022 7.279132 9.062747 7.486077 6.996624 41 H 7.461827 6.852150 8.656340 7.121867 6.145897 42 H 8.143972 6.860412 8.728945 6.698358 6.522187 16 17 18 19 20 16 C 0.000000 17 H 4.566193 0.000000 18 H 2.618166 2.433687 0.000000 19 H 2.586529 4.849949 4.116789 0.000000 20 H 4.545603 4.274850 4.848743 2.431566 0.000000 21 H 6.220255 2.572838 4.758229 5.401960 3.666216 22 H 7.664234 6.227215 7.524574 5.721553 3.753040 23 H 5.976381 5.260057 6.131958 4.001879 2.309335 24 H 6.650986 4.861409 6.169415 5.194945 3.499685 25 H 9.282797 6.526437 8.488086 7.546363 5.195296 26 H 8.668239 5.285689 7.446520 7.365133 5.173356 27 H 9.161448 5.907508 8.072258 7.630042 5.264181 28 H 8.245303 6.782658 8.189528 6.001565 3.709660 29 H 7.840598 5.963267 7.491000 5.880265 3.625651 30 H 6.704633 5.802965 6.864274 4.455334 2.308480 31 H 8.975414 5.433847 7.498762 8.052383 6.194202 32 H 8.726799 5.560244 7.603545 7.358342 5.200260 33 H 8.907994 5.013606 7.329739 7.919684 5.868980 34 H 7.642166 3.714958 5.620785 7.560582 6.345261 35 H 7.032378 2.575459 4.830455 7.014886 5.785851 36 H 5.987278 2.278794 3.895083 6.226067 5.442337 37 H 5.226559 3.694652 4.485023 4.566349 3.781593 38 H 6.452441 4.805037 5.956683 5.116967 3.649430 39 H 6.965633 4.781644 5.992416 6.223118 5.063706 40 H 1.079405 5.150856 3.292405 2.709095 4.786789 41 H 1.079131 5.236393 3.406222 2.541972 4.693921 42 H 1.077703 4.535151 2.229101 3.620693 5.384995 21 22 23 24 25 21 H 0.000000 22 H 4.227427 0.000000 23 H 3.880981 1.746212 0.000000 24 H 3.127647 1.749449 1.755615 0.000000 25 H 3.977841 2.804217 4.100435 3.426484 0.000000 26 H 2.747368 3.498592 4.340289 3.185478 1.748808 27 H 3.442414 4.098182 4.905334 4.310031 1.747937 28 H 4.818483 3.178880 3.555328 4.306082 3.173557 29 H 4.238577 4.328765 4.328352 4.907269 3.749214 30 H 4.415172 3.699253 3.185841 4.316950 4.338773 31 H 4.302404 7.128207 7.139437 6.874108 5.464630 32 H 3.806273 5.662044 5.859454 5.725037 3.982550 33 H 3.266579 6.011103 6.276594 5.663555 4.122646 34 H 3.979172 7.959975 7.528438 7.090911 6.926568 35 H 2.784551 6.991205 6.582443 5.864687 6.185178 36 H 3.551069 7.571495 6.802195 6.498571 7.169947 37 H 4.183834 6.825716 5.817802 6.305948 6.872706 38 H 4.301445 6.158466 5.460358 6.071806 5.909996 39 H 4.789667 7.544637 6.872918 7.206176 6.950944 40 H 6.605645 7.567233 5.865166 6.557332 9.444257 41 H 6.787880 8.079608 6.366784 7.250561 9.689010 42 H 6.540849 8.431641 6.796951 7.277755 9.890887 26 27 28 29 30 26 H 0.000000 27 H 1.756377 0.000000 28 H 4.291065 3.464231 0.000000 29 H 4.306472 3.160680 1.749495 0.000000 30 H 4.925484 4.310586 1.748652 1.752177 0.000000 31 H 4.818915 3.768941 5.617529 4.085552 5.492803 32 H 3.769789 2.395774 3.936796 2.545075 4.102497 33 H 3.212176 2.456914 5.156856 4.023355 5.328510 34 H 5.709468 5.485963 7.287924 5.846045 6.662072 35 H 4.723764 5.032549 7.022719 5.895180 6.471307 36 H 5.941390 6.025987 7.264855 5.971106 6.323393 37 H 6.329699 5.894459 5.631975 4.247248 4.268490 38 H 5.747575 4.908352 4.279646 2.724618 3.121121 39 H 6.454484 5.641983 5.841803 4.170325 4.833339 40 H 8.893722 9.515859 8.478217 8.286915 7.019109 41 H 9.201789 9.517258 8.311141 7.856018 6.671508 42 H 9.114791 9.662699 9.051176 8.525621 7.529004 31 32 33 34 35 31 H 0.000000 32 H 1.748432 0.000000 33 H 1.750292 1.758281 0.000000 34 H 2.840726 4.092831 3.286576 0.000000 35 H 3.708902 4.409338 3.278615 1.746292 0.000000 36 H 4.099995 4.885187 4.307948 1.744322 1.765555 37 H 4.239019 4.335616 4.910403 3.773727 4.234994 38 H 3.603001 3.197125 4.332700 4.380885 4.904732 39 H 3.053146 3.556974 4.258142 3.268582 4.329880 40 H 9.702577 9.320779 9.487574 8.455430 7.691623 41 H 9.150570 8.892864 9.255192 7.968078 7.567552 42 H 9.213936 9.152716 9.179302 7.570673 6.965455 36 37 38 39 40 36 H 0.000000 37 H 3.040786 0.000000 38 H 4.222380 1.758012 0.000000 39 H 3.397197 1.750520 1.750819 0.000000 40 H 6.814360 6.102862 7.190068 7.849461 0.000000 41 H 6.370787 5.147757 6.324086 6.868028 1.774434 42 H 5.850932 5.532152 6.946891 7.212928 1.764326 41 42 41 H 0.000000 42 H 1.761650 0.000000 Interatomic angles: C1-C2-N3=121.4424 C2-N3-C4=119.3961 N3-C4-C5=121.5144 C2-C1-C6=121.0252 C1-C6-C7=121.5567 C6-C7-Si8=117.5077 C7-Si8-C9=109.0895 C7-Si8-C10=108.3798 C9-Si8-C10=106.4967 C7-Si8-C11=111.9779 C9-Si8-C11=110.1776 C10-Si8-C11=110.5464 C6-C7-Si12=109.3759 Si8-C7-Si12=118.6785 C7-Si12-C13=110.6119 C7-Si12-C14=110.1529 C13-Si12-C14=107.6651 C7-Si12-C15=108.7582 C13-Si12-C15=109.9632 C14-Si12-C15=109.6809 C2-N3-C16=121.026 C4-N3-C16=119.5776 C2-C1-H17=118.4696 C6-C1-H17=120.4796 C1-C2-H18=121.7163 N3-C2-H18=116.8404 N3-C4-H19=116.655 C5-C4-H19=121.8285 C4-C5-H20=118.294 C6-C7-H21=105.7918 Si8-C7-H21=102.5375 Si12-C7-H21=100.2158 Si8-C9-H22=108.8623 Si8-C9-H23=115.0271 H22-C9-H23=106.8674 Si8-C9-H24=111.0698 H22-C9-H24=106.9387 H23-C9-H24=107.7033 Si8-C10-H25=108.889 Si8-C10-H26=111.7719 H25-C10-H26=106.8867 Si8-C10-H27=113.8918 H25-C10-H27=107.1571 H26-C10-H27=107.9186 Si8-C11-H28=109.6244 Si8-C11-H29=112.0529 H28-C11-H29=107.0531 Si8-C11-H30=113.5371 H28-C11-H30=106.9243 H29-C11-H30=107.3206 Si12-C13-H31=108.3044 Si12-C13-H32=113.3968 H31-C13-H32=107.0621 Si12-C13-H33=112.5159 H31-C13-H33=107.1355 H32-C13-H33=108.1076 Si12-C14-H34=108.3632 Si12-C14-H35=112.8572 H34-C14-H35=106.6711 Si12-C14-H36=113.3056 H34-C14-H36=106.675 H35-C14-H36=108.5784 Si12-C15-H37=112.2899 Si12-C15-H38=112.0173 H37-C15-H38=107.8663 Si12-C15-H39=110.0813 H37-C15-H39=107.1487 H38-C15-H39=107.1842 N3-C16-H40=109.1012 N3-C16-H41=109.0402 H40-C16-H41=110.5819 N3-C16-H42=108.8074 H40-C16-H42=109.7527 H41-C16-H42=109.5266 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.737345 0.721637 -1.053867 2 6 0 3.079808 0.642365 -0.832067 3 7 0 3.597433 -0.256332 0.023541 4 6 0 2.773628 -1.092366 0.681702 5 6 0 1.425045 -1.058809 0.492199 6 6 0 0.844432 -0.156718 -0.415670 7 6 0 -0.647139 0.004488 -0.544865 8 14 0 -1.749728 -1.526426 -0.127420 9 6 0 -0.927922 -3.084688 -0.810912 10 6 0 -3.386839 -1.343663 -1.035719 11 6 0 -2.038115 -1.703425 1.726652 12 14 0 -1.172966 1.757026 0.147647 13 6 0 -3.043680 1.896303 0.242754 14 6 0 -0.554607 3.121978 -1.000009 15 6 0 -0.424074 1.980813 1.859774 16 6 0 5.072465 -0.343320 0.250614 17 1 0 1.378479 1.448399 -1.747968 18 1 0 3.769943 1.293308 -1.324086 19 1 0 3.230317 -1.776479 1.365368 20 1 0 0.818650 -1.726870 1.058915 21 1 0 -0.840228 0.152430 -1.616435 22 1 0 -1.636581 -3.909209 -0.756174 23 1 0 -0.034163 -3.401924 -0.282701 24 1 0 -0.665889 -2.960825 -1.860211 25 1 0 -3.915903 -2.294517 -1.003338 26 1 0 -3.240593 -1.098810 -2.086192 27 1 0 -4.045152 -0.596827 -0.607829 28 1 0 -2.695751 -2.549953 1.915128 29 1 0 -2.519149 -0.825397 2.150607 30 1 0 -1.126086 -1.878533 2.293452 31 1 0 -3.294025 2.884624 0.625143 32 1 0 -3.496300 1.171816 0.912171 33 1 0 -3.518104 1.799779 -0.730004 34 1 0 -1.107416 4.033126 -0.778214 35 1 0 -0.726846 2.900419 -2.051665 36 1 0 0.497272 3.354589 -0.863199 37 1 0 0.663172 1.970112 1.839037 38 1 0 -0.752138 1.209282 2.552226 39 1 0 -0.727566 2.938325 2.278049 40 1 0 5.433821 -1.285636 -0.132242 41 1 0 5.271240 -0.262219 1.308175 42 1 0 5.552587 0.469328 -0.269511 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5574109 0.3095269 0.2377243 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1425.8368698405 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.67041292 A.U. after 12 cycles Convg = 0.5875D-08 -V/T = 2.0050 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000903429 0.011903379 -0.001110851 2 6 0.000094733 0.000300860 0.000093377 3 7 -0.000053367 -0.000014813 -0.000027233 4 6 0.000026145 0.000104224 -0.000048378 5 6 -0.000082245 -0.000230997 0.000218629 6 6 0.004518132 -0.020089127 0.001993002 7 6 -0.010382240 0.011220129 -0.001270737 8 14 -0.000037424 0.000094958 -0.000122366 9 6 0.000099126 0.000035780 -0.000047232 10 6 -0.000010672 0.000019224 0.000022316 11 6 0.000064513 0.000031571 0.000046761 12 14 0.007344242 -0.003015327 0.000310383 13 6 -0.000076005 -0.000210999 0.000078227 14 6 0.000079362 0.000059660 -0.000032815 15 6 -0.000176319 0.000056605 0.000028893 16 6 -0.000046120 -0.000063563 -0.000011833 17 1 0.000055776 0.000082903 -0.000046571 18 1 -0.000002309 -0.000078380 0.000001611 19 1 -0.000001131 0.000069287 0.000010343 20 1 -0.000104198 0.000133754 0.000098061 21 1 -0.000114725 -0.000173951 -0.000071870 22 1 -0.000013207 0.000022837 0.000002143 23 1 -0.000089281 0.000048560 -0.000046209 24 1 0.000020651 -0.000001174 -0.000012331 25 1 0.000001524 -0.000030167 -0.000002225 26 1 0.000003043 -0.000010537 -0.000006010 27 1 -0.000046688 -0.000031305 0.000009646 28 1 0.000002776 0.000014712 0.000015272 29 1 -0.000014778 -0.000035696 0.000004985 30 1 0.000044410 -0.000091400 -0.000128881 31 1 -0.000029307 0.000013009 -0.000074781 32 1 0.000001035 -0.000006936 0.000005114 33 1 0.000011640 0.000035185 0.000034995 34 1 0.000007989 -0.000070701 0.000072524 35 1 0.000087399 0.000017612 0.000062108 36 1 -0.000141384 -0.000148964 -0.000103991 37 1 -0.000008548 -0.000127814 0.000065675 38 1 -0.000058553 0.000231217 -0.000026666 39 1 -0.000091384 -0.000063580 0.000021110 40 1 -0.000003209 0.000000569 -0.000036559 41 1 0.000022753 -0.000000147 0.000021895 42 1 0.000001274 -0.000000457 0.000010471 ------------------------------------------------------------------- Cartesian Forces: Max 0.020089127 RMS 0.002628971 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000330( 1) 3 N 2 -0.000082( 2) 1 0.000939( 42) 4 C 3 -0.000277( 3) 2 0.000080( 43) 1 0.000161( 82) 0 5 C 4 -0.000324( 4) 3 -0.000360( 44) 2 -0.000230( 83) 0 6 C 1 0.000166( 5) 2 0.001444( 45) 3 0.000403( 84) 0 7 C 6 0.000401( 6) 1 -0.000823( 46) 2 0.000691( 85) 0 8 Si 7 0.000168( 7) 6 0.001434( 47) 1 -0.000398( 86) 0 9 C 8 0.000052( 8) 7 0.000249( 48) 6 -0.000490( 87) 0 10 C 8 -0.000021( 9) 7 -0.000280( 49) 6 -0.000119( 88) 0 11 C 8 0.000125( 10) 7 0.000257( 50) 6 0.000406( 89) 0 12 Si 7 -0.000059( 11) 6 -0.000018( 51) 1 -0.026568( 90) 0 13 C 12 -0.000025( 12) 7 0.000504( 52) 6 -0.000005( 91) 0 14 C 12 -0.000034( 13) 7 0.000544( 53) 6 -0.000027( 92) 0 15 C 12 -0.000169( 14) 7 0.000200( 54) 6 0.000694( 93) 0 16 C 3 -0.000016( 15) 2 -0.000034( 55) 1 0.000090( 94) 0 17 H 1 -0.000026( 16) 2 0.000136( 56) 3 0.000148( 95) 0 18 H 2 0.000003( 17) 1 0.000000( 57) 6 0.000135( 96) 0 19 H 4 0.000004( 18) 3 -0.000018( 58) 2 -0.000125( 97) 0 20 H 5 -0.000141( 19) 4 -0.000080( 59) 3 -0.000231( 98) 0 21 H 7 -0.000003( 20) 6 0.000187( 60) 1 -0.000402( 99) 0 22 H 9 -0.000001( 21) 8 0.000036( 61) 7 0.000039( 100) 0 23 H 9 -0.000083( 22) 8 0.000066( 62) 7 -0.000125( 101) 0 24 H 9 -0.000017( 23) 8 0.000014( 63) 7 -0.000030( 102) 0 25 H 10 -0.000013( 24) 8 -0.000001( 64) 7 0.000053( 103) 0 26 H 10 -0.000008( 25) 8 0.000013( 65) 7 -0.000013( 104) 0 27 H 10 0.000027( 26) 8 -0.000034( 66) 7 0.000088( 105) 0 28 H 11 -0.000001( 27) 8 -0.000016( 67) 7 0.000038( 106) 0 29 H 11 0.000033( 28) 8 0.000003( 68) 7 -0.000040( 107) 0 30 H 11 -0.000085( 29) 8 0.000284( 69) 7 0.000049( 108) 0 31 H 13 0.000017( 30) 12 0.000134( 70) 7 0.000090( 109) 0 32 H 13 0.000000( 31) 12 -0.000008( 71) 7 0.000014( 110) 0 33 H 13 -0.000001( 32) 12 -0.000085( 72) 7 0.000056( 111) 0 34 H 14 0.000012( 33) 12 0.000003( 73) 7 0.000197( 112) 0 35 H 14 -0.000043( 34) 12 -0.000129( 74) 7 -0.000147( 113) 0 36 H 14 -0.000045( 35) 12 0.000308( 75) 7 -0.000318( 114) 0 37 H 15 0.000052( 36) 12 0.000231( 76) 7 0.000140( 115) 0 38 H 15 -0.000061( 37) 12 -0.000409( 77) 7 0.000228( 116) 0 39 H 15 0.000085( 38) 12 -0.000026( 78) 7 -0.000143( 117) 0 40 H 16 -0.000013( 39) 3 -0.000070( 79) 2 0.000007( 118) 0 41 H 16 0.000020( 40) 3 0.000033( 80) 2 0.000035( 119) 0 42 H 16 0.000002( 41) 3 0.000021( 81) 2 0.000001( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.026567827 RMS 0.002442641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 5 out of a maximum of 130 on scan point 16 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 3 4 5 Trust test= 9.61D-01 RLast= 1.42D-01 DXMaxT set to 2.17D-01 Eigenvalues --- -0.00099 0.00212 0.00333 0.00676 0.00730 Eigenvalues --- 0.00930 0.01440 0.02169 0.03602 0.04161 Eigenvalues --- 0.04930 0.07102 0.07681 0.07758 0.07856 Eigenvalues --- 0.08044 0.08190 0.08236 0.08303 0.08521 Eigenvalues --- 0.09082 0.09153 0.09267 0.09379 0.09841 Eigenvalues --- 0.10430 0.10964 0.13069 0.13205 0.15889 Eigenvalues --- 0.17126 0.17772 0.17892 0.18325 0.18719 Eigenvalues --- 0.18881 0.19490 0.19703 0.19922 0.20160 Eigenvalues --- 0.20593 0.21162 0.21766 0.22077 0.22646 Eigenvalues --- 0.23139 0.24392 0.26484 0.28233 0.28718 Eigenvalues --- 0.29924 0.30163 0.30252 0.30678 0.31196 Eigenvalues --- 0.31507 0.31711 0.31973 0.32357 0.32572 Eigenvalues --- 0.33066 0.33141 0.33326 0.33694 0.33890 Eigenvalues --- 0.34053 0.34171 0.34348 0.35073 0.35140 Eigenvalues --- 0.35200 0.36005 0.36296 0.36414 0.37615 Eigenvalues --- 0.38103 0.38349 0.38377 0.38406 0.38438 Eigenvalues --- 0.38465 0.38504 0.38528 0.38585 0.38619 Eigenvalues --- 0.38676 0.38794 0.39015 0.39241 0.39289 Eigenvalues --- 0.39483 0.39681 0.39983 0.40338 0.40638 Eigenvalues --- 0.40816 0.41167 0.41247 0.41311 0.41611 Eigenvalues --- 0.42788 0.43863 0.45189 0.47252 0.48257 Eigenvalues --- 0.49356 0.50104 0.51849 0.54694 0.56321 Eigenvalues --- 0.59811 0.61865 0.68059 0.76269 0.83503 Eigenvalues --- 0.98633 2.14280 3.47565 24.156491000.00000 RFO step: Lambda=-1.00065740D-03. Quartic linear search produced a step of -0.02254. Maximum step size ( 0.217) exceeded in Quadratic search. -- Step size scaled by 0.026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57564 0.00033 0.00001 0.00016 0.00017 2.57581 r2 2.54072 -0.00008 -0.00002 0.00008 0.00006 2.54078 r3 2.54292 -0.00028 0.00003 -0.00024 -0.00021 2.54271 r4 2.57427 -0.00032 -0.00004 0.00015 0.00011 2.57438 r5 2.65646 0.00017 -0.00002 -0.00035 -0.00038 2.65608 r6 2.84557 0.00040 -0.00014 0.00226 0.00211 2.84768 r7 3.65146 0.00017 0.00007 -0.00110 -0.00103 3.65043 r8 3.57089 0.00005 -0.00003 0.00001 -0.00002 3.57087 r9 3.55477 -0.00002 -0.00003 0.00070 0.00067 3.55544 r10 3.56156 0.00013 0.00002 -0.00004 -0.00003 3.56153 r11 3.69704 -0.00006 0.00006 -0.00013 -0.00007 3.69696 r12 3.54947 -0.00003 -0.00001 -0.00006 -0.00007 3.54941 r13 3.56682 -0.00003 -0.00005 0.00052 0.00047 3.56728 r14 3.55665 -0.00017 -0.00003 0.00033 0.00029 3.55695 r15 2.82503 -0.00002 -0.00001 0.00011 0.00009 2.82512 r16 2.01656 -0.00003 -0.00002 -0.00045 -0.00047 2.01610 r17 2.01953 0.00000 0.00000 0.00006 0.00006 2.01959 r18 2.02119 0.00000 0.00000 -0.00008 -0.00008 2.02111 r19 2.01341 -0.00014 0.00002 0.00022 0.00024 2.01365 r20 2.07649 0.00000 0.00001 -0.00083 -0.00082 2.07567 r21 2.05714 0.00000 0.00000 -0.00022 -0.00022 2.05691 r22 2.05142 -0.00008 -0.00001 0.00041 0.00040 2.05182 r23 2.05714 -0.00002 0.00000 0.00004 0.00004 2.05718 r24 2.05718 -0.00001 0.00000 -0.00014 -0.00014 2.05704 r25 2.05697 -0.00001 0.00000 0.00000 0.00000 2.05697 r26 2.04774 0.00003 0.00001 0.00009 0.00010 2.04784 r27 2.05678 0.00000 0.00000 0.00009 0.00009 2.05688 r28 2.05456 0.00003 0.00000 -0.00001 -0.00001 2.05455 r29 2.05600 -0.00008 0.00000 -0.00007 -0.00008 2.05593 r30 2.05770 0.00002 0.00000 0.00004 0.00004 2.05773 r31 2.05091 0.00000 0.00000 -0.00012 -0.00012 2.05079 r32 2.05334 0.00000 0.00000 0.00005 0.00005 2.05339 r33 2.05710 0.00001 0.00002 -0.00015 -0.00013 2.05697 r34 2.05688 -0.00004 -0.00001 0.00001 0.00000 2.05688 r35 2.05214 -0.00005 -0.00002 0.00002 0.00000 2.05214 r36 2.05507 0.00005 0.00000 0.00002 0.00003 2.05510 r37 2.05483 -0.00006 -0.00001 0.00006 0.00005 2.05488 r38 2.05615 0.00008 0.00001 0.00015 0.00016 2.05631 r39 2.03978 -0.00001 0.00000 0.00022 0.00022 2.04000 r40 2.03926 0.00002 0.00001 -0.00035 -0.00034 2.03892 r41 2.03656 0.00000 0.00000 0.00011 0.00011 2.03668 a1 2.11957 0.00094 0.00003 0.00007 0.00010 2.11966 a2 2.08386 0.00008 -0.00001 0.00018 0.00016 2.08402 a3 2.12083 -0.00036 -0.00001 -0.00028 -0.00029 2.12053 a4 2.11229 0.00144 0.00001 -0.00038 -0.00038 2.11191 a5 2.12156 -0.00082 0.00019 0.00281 0.00300 2.12457 a6 2.05090 0.00143 0.00002 -0.00390 -0.00388 2.04701 a7 1.90397 0.00025 -0.00002 -0.00480 -0.00482 1.89915 a8 1.89158 -0.00028 -0.00003 -0.00014 -0.00016 1.89142 a9 1.95438 0.00026 0.00007 0.00208 0.00215 1.95653 a10 1.90897 -0.00002 0.00024 0.00120 0.00144 1.91041 a11 1.93054 0.00050 -0.00012 0.00235 0.00223 1.93277 a12 1.92253 0.00054 0.00026 0.00209 0.00235 1.92488 a13 1.89819 0.00020 -0.00002 -0.00129 -0.00131 1.89688 a14 2.11230 -0.00003 0.00001 -0.00111 -0.00110 2.11120 a15 2.06769 0.00014 -0.00001 0.00023 0.00022 2.06791 a16 2.12435 0.00000 -0.00003 0.00025 0.00023 2.12458 a17 2.03601 -0.00002 0.00000 0.00019 0.00019 2.03621 a18 2.06462 -0.00008 0.00001 0.00025 0.00026 2.06488 a19 1.84641 0.00019 0.00001 -0.00136 -0.00135 1.84506 a20 1.90000 0.00004 0.00002 0.00238 0.00240 1.90240 a21 2.00760 0.00007 -0.00003 -0.00343 -0.00346 2.00414 a22 1.93853 0.00001 -0.00001 0.00043 0.00042 1.93896 a23 1.90047 0.00000 0.00001 0.00038 0.00039 1.90087 a24 1.95079 0.00001 0.00000 0.00200 0.00199 1.95278 a25 1.98779 -0.00003 -0.00002 -0.00199 -0.00201 1.98578 a26 1.91331 -0.00002 -0.00003 -0.00063 -0.00067 1.91264 a27 1.95569 0.00000 0.00000 0.00038 0.00038 1.95607 a28 1.98160 0.00028 0.00007 0.00023 0.00030 1.98190 a29 1.89027 0.00013 0.00002 -0.00031 -0.00029 1.88998 a30 1.97915 -0.00001 0.00003 0.00017 0.00019 1.97934 a31 1.96377 -0.00009 -0.00004 0.00018 0.00014 1.96392 a32 1.89129 0.00000 -0.00021 0.00075 0.00054 1.89184 a33 1.96973 -0.00013 0.00010 0.00020 0.00030 1.97003 a34 1.97756 0.00031 0.00010 -0.00015 -0.00005 1.97750 a35 1.95983 0.00023 0.00000 0.00028 0.00028 1.96011 a36 1.95507 -0.00041 -0.00004 -0.00081 -0.00085 1.95422 a37 1.92128 -0.00003 0.00002 0.00078 0.00080 1.92208 a38 1.90417 -0.00007 -0.00001 0.00038 0.00036 1.90454 a39 1.90311 0.00003 0.00002 -0.00060 -0.00058 1.90253 a40 1.89905 0.00002 0.00000 0.00012 0.00012 1.89917 d1 -0.00604 0.00016 0.00006 0.00199 0.00205 -0.00400 d2 0.01105 -0.00023 -0.00009 -0.00139 -0.00148 0.00957 d3 -0.02488 0.00040 0.00000 0.00096 0.00097 -0.02392 d4 3.03522 0.00069 -0.00012 0.00464 0.00452 3.03974 d6 5.57953 -0.00049 0.00082 -0.01490 -0.01408 5.56544 d7 3.56244 -0.00012 0.00077 -0.01521 -0.01444 3.54800 d8 1.42961 0.00041 0.00083 -0.01608 -0.01525 1.41436 d10 3.28942 0.00000 -0.00058 0.02102 0.02044 3.30986 d11 1.21411 -0.00003 -0.00052 0.02067 0.02014 1.23425 d12 5.39885 0.00069 -0.00046 0.02068 0.02021 5.41906 d13 3.13197 0.00009 0.00013 -0.00877 -0.00864 3.12334 d14 3.14869 0.00015 0.00019 0.00197 0.00216 3.15085 d15 3.12289 0.00013 0.00002 0.00049 0.00050 3.12339 d16 3.16163 -0.00013 -0.00012 -0.00176 -0.00188 3.15975 d17 3.16891 -0.00023 -0.00008 -0.00253 -0.00260 3.16631 d18 7.10607 -0.00040 -0.00080 -0.00333 -0.00414 7.10194 d19 3.34013 0.00004 -0.00032 0.01684 0.01652 3.35665 d20 1.24816 -0.00012 -0.00034 0.01695 0.01662 1.26477 d21 5.39068 -0.00003 -0.00030 0.01898 0.01868 5.40936 d22 2.90895 0.00005 0.00054 -0.04802 -0.04748 2.86148 d23 0.85197 -0.00001 0.00053 -0.04942 -0.04890 0.80308 d24 4.99479 0.00009 0.00053 -0.04894 -0.04840 4.94639 d25 3.10028 0.00004 0.00035 -0.02067 -0.02032 3.07996 d26 1.02841 -0.00004 0.00037 -0.02052 -0.02015 1.00826 d27 5.18594 0.00005 0.00036 -0.02138 -0.02103 5.16491 d28 3.14802 0.00009 0.00037 -0.01065 -0.01029 3.13774 d29 1.07673 0.00001 0.00031 -0.01067 -0.01036 1.06637 d30 5.21160 0.00006 0.00033 -0.01055 -0.01021 5.20138 d31 2.83668 0.00020 0.00031 -0.03074 -0.03043 2.80625 d32 0.77891 -0.00015 0.00037 -0.03171 -0.03135 0.74756 d33 4.89925 -0.00032 0.00014 -0.03189 -0.03175 4.86750 d34 1.08865 0.00014 -0.00065 0.03398 0.03333 1.12198 d35 -1.03301 0.00023 -0.00061 0.03430 0.03368 -0.99933 d36 3.17056 -0.00014 -0.00064 0.03404 0.03340 3.20396 d37 -1.97442 0.00001 -0.00087 0.09752 0.09666 -1.87777 d38 2.19920 0.00004 -0.00086 0.09793 0.09707 2.29627 d39 0.11509 0.00000 -0.00090 0.10024 0.09934 0.21443 d5 9.09015 -0.00040 -0.00088 -0.00348 -0.00436 9.08580 d9 5.23599 -0.02657 0.00000 0.00000 0.00000 5.23599 Item Value Threshold Converged? Maximum Force 0.001444 0.002500 YES RMS Force 0.000292 0.001667 YES Maximum Displacement 0.099341 0.010000 NO RMS Displacement 0.019687 0.006667 NO Predicted change in Energy=-5.022239D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.363059( 1) 3 3 N 2 1.344525( 2) 1 121.448( 42) 4 4 C 3 1.345544( 3) 2 119.405( 43) 1 -0.229( 82) 0 5 5 C 4 1.362301( 4) 3 121.498( 44) 2 0.548( 83) 0 6 6 C 1 1.405538( 5) 2 121.004( 45) 3 -1.370( 84) 0 7 7 C 6 1.506929( 6) 1 121.729( 46) 2 174.164( 85) 0 8 8 Si 7 1.931725( 7) 6 117.285( 47) 1 520.578( 86) 0 9 9 C 8 1.889621( 8) 7 108.813( 48) 6 318.876( 87) 0 10 10 C 8 1.881456( 9) 7 108.371( 49) 6 203.285( 88) 0 11 11 C 8 1.884682( 10) 7 112.101( 50) 6 81.037( 89) 0 12 12 Si 7 1.956349( 11) 6 109.458( 51) 1 300.000( 90) 0 13 13 C 12 1.878266( 12) 7 110.740( 52) 6 189.641( 91) 0 14 14 C 12 1.887725( 13) 7 110.288( 53) 6 70.717( 92) 0 15 15 C 12 1.882255( 14) 7 108.683( 54) 6 310.489( 93) 0 16 16 C 3 1.494991( 15) 2 120.963( 55) 1 178.954( 94) 0 17 17 H 1 1.066873( 16) 2 118.483( 56) 3 180.530( 95) 0 18 18 H 2 1.068721( 17) 1 121.729( 57) 6 178.957( 96) 0 19 19 H 4 1.069527( 18) 3 116.666( 58) 2 181.040( 97) 0 20 20 H 5 1.065577( 19) 4 118.309( 59) 3 181.416( 98) 0 21 21 H 7 1.098400( 20) 6 105.714( 60) 1 406.911( 99) 0 22 22 H 9 1.088472( 21) 8 109.000( 61) 7 192.322(100) 0 23 23 H 9 1.085778( 22) 8 114.829( 62) 7 72.466(101) 0 24 24 H 9 1.088615( 23) 8 111.094( 63) 7 309.934(102) 0 25 25 H 10 1.088539( 24) 8 108.912( 64) 7 163.951(103) 0 26 26 H 10 1.088499( 25) 8 111.886( 65) 7 46.013(104) 0 27 27 H 10 1.083671( 26) 8 113.777( 66) 7 283.407(105) 0 28 28 H 11 1.088452( 27) 8 109.586( 67) 7 176.469(106) 0 29 29 H 11 1.087221( 28) 8 112.075( 68) 7 57.769(107) 0 30 30 H 11 1.087949( 29) 8 113.554( 69) 7 295.928(108) 0 31 31 H 13 1.088905( 30) 12 108.288( 70) 7 179.779(109) 0 32 32 H 13 1.085232( 31) 12 113.408( 71) 7 61.099(110) 0 33 33 H 13 1.086606( 32) 12 112.524( 72) 7 298.017(111) 0 34 34 H 14 1.088500( 33) 12 108.394( 73) 7 160.786(112) 0 35 35 H 14 1.088454( 34) 12 112.874( 74) 7 42.832(113) 0 36 36 H 14 1.085943( 35) 12 113.303( 75) 7 278.887(114) 0 37 37 H 15 1.087511( 36) 12 112.306( 76) 7 64.285(115) 0 38 38 H 15 1.087397( 37) 12 111.969( 77) 7 -57.257(116) 0 39 39 H 15 1.088153( 38) 12 110.127( 78) 7 183.574(117) 0 40 40 H 16 1.079522( 39) 3 109.122( 79) 2 -107.588(118) 0 41 41 H 16 1.078948( 40) 3 109.007( 80) 2 131.566(119) 0 42 42 H 16 1.077763( 41) 3 108.814( 81) 2 12.286(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.363059 3 7 0 1.147035 0.000000 2.064527 4 6 0 2.322195 -0.004685 1.409190 5 6 0 2.378119 0.001673 0.048052 6 6 0 1.204391 0.028810 -0.723981 7 6 0 1.229991 -0.100936 -2.225096 8 14 0 2.815725 0.515072 -3.140269 9 6 0 3.386252 2.133288 -2.348725 10 6 0 2.354667 0.918549 -4.919175 11 6 0 4.203498 -0.759131 -3.090067 12 14 0 0.443214 -1.815120 -2.744576 13 6 0 0.718167 -2.146369 -4.572843 14 6 0 -1.420232 -1.798155 -2.443263 15 6 0 1.237814 -3.178773 -1.718933 16 6 0 1.134498 0.023403 3.559282 17 1 0 -0.937702 0.008678 -0.508782 18 1 0 -0.908978 -0.005196 1.925106 19 1 0 3.206800 -0.021834 2.010079 20 1 0 3.335747 -0.025661 -0.418486 21 1 0 0.456138 0.584575 -2.596186 22 1 0 4.136650 2.595116 -2.987780 23 1 0 3.832327 2.026996 -1.364534 24 1 0 2.562508 2.839986 -2.264433 25 1 0 3.144787 1.523927 -5.359796 26 1 0 1.438314 1.503047 -4.978246 27 1 0 2.233197 0.044417 -5.548047 28 1 0 5.051703 -0.397813 -3.668622 29 1 0 3.902134 -1.708848 -3.525115 30 1 0 4.569523 -0.963996 -2.086230 31 1 0 0.269702 -3.108111 -4.817067 32 1 0 1.766433 -2.204771 -4.847537 33 1 0 0.244256 -1.401784 -5.206651 34 1 0 -1.871395 -2.591194 -3.036873 35 1 0 -1.890854 -0.867689 -2.755479 36 1 0 -1.690031 -1.992652 -1.409506 37 1 0 1.018755 -3.078533 -0.658441 38 1 0 2.318715 -3.198453 -1.835964 39 1 0 0.862440 -4.150620 -2.033078 40 1 0 1.448971 0.998159 3.900345 41 1 0 1.801067 -0.740568 3.928284 42 1 0 0.132783 -0.178841 3.901683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363059 0.000000 3 N 2.361771 1.344525 0.000000 4 C 2.716326 2.322658 1.345544 0.000000 5 C 2.378605 2.717480 2.362571 1.362301 0.000000 6 C 1.405538 2.409797 2.789247 2.408532 1.405137 7 C 2.544429 3.794459 4.291612 3.796078 2.548711 8 Si 4.249105 5.336063 5.489966 4.605572 3.258906 9 C 4.640489 5.458476 5.389045 4.452536 3.362240 10 C 5.530504 6.771607 7.146622 6.395438 5.051194 11 C 5.272020 6.170576 6.040537 4.934755 3.709262 12 Si 3.320210 4.512623 5.188207 4.905305 3.852709 13 C 5.102309 6.352762 6.988956 6.553200 5.359309 14 C 3.349619 4.442803 5.490390 5.662480 4.886051 15 C 3.819884 4.597332 4.942409 4.586488 3.812843 16 C 3.735789 2.472049 1.494991 2.456483 3.725024 17 H 1.066873 2.093596 3.311815 3.782290 3.362258 18 H 2.128920 1.068721 2.060741 3.272101 3.785285 19 H 3.784767 3.271495 2.060600 1.069527 2.129980 20 H 3.361993 3.781768 3.310056 2.090007 1.065577 21 H 2.699995 4.028078 4.747769 4.457851 3.320509 22 H 5.724799 6.540359 6.418584 5.420752 4.362872 23 H 4.545040 5.122031 4.803952 3.755232 2.865667 24 H 4.445180 5.271685 5.367399 4.652462 3.665734 25 H 6.398394 7.576860 7.837980 6.988024 5.670084 26 H 5.395445 6.673832 7.207263 6.622223 5.329261 27 H 5.980800 7.263093 7.689799 6.957980 5.598138 28 H 6.255937 7.141132 6.947926 5.778317 4.595792 29 H 5.529308 6.483908 6.461798 5.454150 4.244529 30 H 5.114898 5.805809 5.465482 4.264824 3.207792 31 H 5.739096 6.922936 7.601736 7.253292 6.146996 32 H 5.610697 6.822961 7.281572 6.655515 5.404567 33 H 5.397580 6.722034 7.459895 7.073830 5.842514 34 H 4.408968 5.438364 6.469118 6.636543 5.856457 35 H 3.452663 4.614170 5.763169 5.986571 5.180706 36 H 2.968766 3.809722 4.908005 5.291032 4.759375 37 H 3.308893 3.821215 4.111979 3.927161 3.440156 38 H 4.356295 5.083334 5.178490 4.553152 3.714007 39 H 4.701580 5.431868 5.839435 5.582909 4.885685 40 H 4.278847 3.087663 2.111330 2.823839 4.086131 41 H 4.384484 3.220662 2.109452 2.675618 3.992507 42 H 3.908036 2.548378 2.106142 3.322104 4.463697 6 7 8 9 10 6 C 0.000000 7 C 1.506929 0.000000 8 Si 2.944706 1.931725 0.000000 9 C 3.439352 3.107492 1.889621 0.000000 10 C 4.440093 3.092299 1.881456 3.024396 0.000000 11 C 3.900494 3.165934 1.884682 3.095734 3.094902 12 Si 2.839414 1.956349 3.348907 4.940455 3.981894 13 C 4.447646 3.155578 3.679034 5.511882 3.491676 14 C 3.630753 3.154652 4.876491 6.210271 5.268822 15 C 3.358517 3.119189 4.260809 5.764584 5.317609 16 C 4.283837 5.786502 6.924756 6.665325 8.612452 17 H 2.152969 2.767064 4.611873 5.157125 5.578452 18 H 3.388975 4.669961 6.308892 6.425555 7.638644 19 H 3.389291 4.674477 5.193003 4.865791 7.044502 20 H 2.153827 2.775556 2.823281 2.896452 4.702154 21 H 2.091389 1.098400 2.422500 3.323450 3.018647 22 H 4.506534 4.037208 2.468740 1.088472 3.117151 23 H 3.362901 3.469987 2.544135 1.085778 4.005946 24 H 3.481405 3.228958 2.497285 1.088615 3.283714 25 H 5.243213 4.016586 2.460156 3.081586 1.088539 26 H 4.508532 3.193117 2.500303 3.332573 1.088499 27 H 4.932575 3.474127 2.521557 3.991063 1.083671 28 H 4.863612 4.096020 2.472269 3.304894 3.251260 29 H 4.259533 3.378724 2.504838 4.051178 3.352801 30 H 3.763708 3.452047 2.524766 3.325989 4.058958 31 H 5.240922 4.084552 4.735118 6.578591 4.535581 32 H 4.723186 3.404569 3.378362 5.261809 3.179038 33 H 4.802373 3.399051 3.815328 5.525995 3.149671 34 H 4.655572 4.059429 5.623938 7.101911 5.806975 35 H 3.809362 3.257130 4.920568 6.084338 5.088879 36 H 3.596377 3.573556 5.439307 6.608643 6.095281 37 H 3.113573 3.371218 4.722560 5.968684 5.992928 38 H 3.590745 3.306259 3.967177 5.461687 5.143655 39 H 4.392983 4.070860 5.177825 6.779142 6.021028 40 H 4.731158 6.227117 7.188298 6.640215 8.866260 41 H 4.753056 6.212837 7.250559 7.083270 9.018685 42 H 4.752708 6.224737 7.567614 7.416105 9.162346 11 12 13 14 15 11 C 0.000000 12 Si 3.920996 0.000000 13 C 4.033681 1.878266 0.000000 14 C 5.755368 1.887725 3.037946 0.000000 15 C 4.065706 1.882255 3.079073 3.081552 0.000000 16 C 7.365118 6.602777 8.426903 6.773127 6.174477 17 H 5.803835 3.198741 4.889041 2.690669 4.044401 18 H 7.201235 5.187502 7.032465 4.749603 5.287658 19 H 5.248667 5.784464 7.351313 6.663107 5.267704 20 H 2.903157 4.120632 5.348627 5.464502 4.004323 21 H 4.011505 2.404313 3.381403 3.036701 3.942509 22 H 3.356472 5.757673 6.056412 7.104664 6.584149 23 H 3.298141 5.305888 6.116225 6.586714 5.827274 24 H 4.040812 5.137310 5.796041 6.116089 6.186909 25 H 3.388936 5.028628 4.469771 6.354667 6.245624 26 H 4.040904 4.121860 3.741818 5.049292 5.708131 27 H 3.251067 3.810691 2.836526 5.136370 5.103122 28 H 1.088452 4.909255 4.759684 6.734122 5.106934 29 H 1.087221 3.547487 3.380355 5.431938 3.538584 30 H 1.087949 4.264300 4.734362 6.058089 4.017515 31 H 4.896425 2.448907 1.088905 3.194809 3.246639 32 H 3.334346 2.514991 1.085232 4.012568 3.319078 33 H 4.535254 2.504444 1.086606 3.250222 4.038443 34 H 6.345361 2.458687 3.043502 1.088500 3.427739 35 H 6.104496 2.519051 3.427073 1.088454 4.025432 36 H 6.251363 2.522828 3.978661 1.085943 3.174099 37 H 4.629797 2.505878 4.035075 3.282318 1.087511 38 H 3.327983 2.501338 3.340530 4.038486 1.087397 39 H 4.876689 2.477204 3.238555 3.303473 1.088153 40 H 7.716304 7.285675 9.067361 7.502870 7.004830 41 H 7.418172 6.893873 8.684360 7.217469 6.176825 42 H 8.111229 6.851754 8.719600 6.729960 6.466221 16 17 18 19 20 16 C 0.000000 17 H 4.565453 0.000000 18 H 2.616704 2.434097 0.000000 19 H 2.587763 4.849998 4.116689 0.000000 20 H 4.546487 4.274540 4.848766 2.431988 0.000000 21 H 6.218108 2.575210 4.759565 5.399217 3.661545 22 H 7.647917 6.211613 7.507092 5.717660 3.756486 23 H 5.961260 5.249675 6.118129 3.997123 2.314087 24 H 6.624802 4.832192 6.139911 5.184262 3.495332 25 H 9.265138 6.518821 8.475908 7.530489 5.182106 26 H 8.670122 5.277755 7.445861 7.368139 5.169971 27 H 9.173386 5.953996 8.107018 7.620863 5.247182 28 H 8.231921 6.784010 8.183744 5.982698 3.694102 29 H 7.800589 5.955852 7.466870 5.828197 3.578416 30 H 6.681778 5.810676 6.857411 4.418646 2.276850 31 H 8.984290 5.452845 7.514936 8.047457 6.184629 32 H 8.720017 5.571041 7.606882 7.339398 5.179552 33 H 8.925540 5.045434 7.358150 7.922255 5.863237 34 H 7.705892 3.744645 5.677576 7.606668 6.368064 35 H 7.058541 2.593100 4.859615 7.029374 5.786874 36 H 6.060635 2.320049 3.959756 6.289407 5.487223 37 H 5.236849 3.658004 4.453793 4.609984 3.840060 38 H 6.394638 4.759344 5.895807 5.066719 3.620802 39 H 6.983622 4.781606 5.999140 6.236186 5.073405 40 H 1.079522 5.110350 3.235461 2.775510 4.822907 41 H 1.078948 5.267806 3.449324 2.484387 4.664841 42 H 1.077763 4.542389 2.241043 3.612811 5.380177 21 22 23 24 25 21 H 0.000000 22 H 4.212100 0.000000 23 H 3.872492 1.746511 0.000000 24 H 3.103825 1.749604 1.755907 0.000000 25 H 3.968470 2.785264 4.085083 3.413551 0.000000 26 H 2.735410 3.526413 4.366318 3.227383 1.748733 27 H 3.487577 4.084626 4.897919 4.325018 1.747966 28 H 4.820209 3.202888 3.560253 4.318701 3.192096 29 H 4.242356 4.343712 4.316192 4.906711 3.793476 30 H 4.424710 3.696952 3.163912 4.304666 4.351536 31 H 4.313119 7.129262 7.140139 6.866786 5.478726 32 H 3.816530 5.667058 5.857224 5.723263 4.008174 33 H 3.287102 6.004109 6.276356 5.658936 4.122659 34 H 3.961960 7.937054 7.527073 7.053643 6.891464 35 H 2.764565 6.955271 6.562677 5.815532 6.153046 36 H 3.557577 7.582135 6.830521 6.493795 7.165653 37 H 4.182076 6.880217 5.872068 6.323864 6.914144 38 H 4.284674 6.180373 5.460639 6.058528 5.949845 39 H 4.785838 7.558893 6.886952 7.198078 6.962517 40 H 6.584959 7.564400 5.870080 6.529684 9.428808 41 H 6.792168 8.025813 6.308672 7.193740 9.654115 42 H 6.550547 8.437445 6.803336 7.282710 9.886687 26 27 28 29 30 26 H 0.000000 27 H 1.756165 0.000000 28 H 4.287768 3.416398 0.000000 29 H 4.300961 3.154606 1.749547 0.000000 30 H 4.924888 4.296451 1.748435 1.752314 0.000000 31 H 4.759664 3.785244 5.615351 4.101419 5.526586 32 H 3.724602 2.401547 3.930386 2.560460 4.125730 33 H 3.148966 2.482728 5.146361 4.037564 5.351319 34 H 5.611230 5.486357 7.289671 5.860934 6.710955 35 H 4.652359 5.063416 7.018099 5.904117 6.495663 36 H 5.894264 6.055484 7.286843 5.985704 6.379506 37 H 6.310913 5.927557 5.701940 4.290424 4.372391 38 H 5.723036 4.929815 4.321046 2.753065 3.181440 39 H 6.400749 5.642013 5.857344 4.174705 4.888748 40 H 8.892941 9.528733 8.498099 8.275467 7.030433 41 H 9.191935 9.518602 8.270254 7.804179 6.624851 42 H 9.131609 9.682922 9.030683 8.467955 7.493746 31 32 33 34 35 31 H 0.000000 32 H 1.748472 0.000000 33 H 1.750421 1.758060 0.000000 34 H 2.832064 4.081865 3.255551 0.000000 35 H 3.733314 4.420435 3.294267 1.746433 0.000000 36 H 4.086107 4.879774 4.302197 1.743407 1.765648 37 H 4.225651 4.344078 4.908926 3.774574 4.213221 38 H 3.618507 3.219005 4.346600 4.400905 4.898821 39 H 3.031296 3.539027 4.243797 3.303524 4.345127 40 H 9.708007 9.321212 9.494653 8.487242 7.676967 41 H 9.188661 8.897198 9.290205 8.088585 7.636696 42 H 9.198693 9.128092 9.190743 7.614443 6.991954 36 37 38 39 40 36 H 0.000000 37 H 3.013430 0.000000 38 H 4.207834 1.758078 0.000000 39 H 3.400114 1.750266 1.751060 0.000000 40 H 6.855130 6.130826 7.160534 7.877782 0.000000 41 H 6.499806 5.207316 6.287743 6.931617 1.774239 42 H 5.900957 5.476120 6.842291 7.178357 1.765696 41 42 41 H 0.000000 42 H 1.760516 0.000000 Interatomic angles: C1-C2-N3=121.4478 C2-N3-C4=119.4054 N3-C4-C5=121.4976 C2-C1-C6=121.0036 C1-C6-C7=121.7287 C6-C7-Si8=117.2853 C7-Si8-C9=108.8132 C7-Si8-C10=108.3705 C9-Si8-C10=106.6425 C7-Si8-C11=112.101 C9-Si8-C11=110.2123 C10-Si8-C11=110.5249 C6-C7-Si12=109.4583 Si8-C7-Si12=118.9307 C7-Si12-C13=110.7398 C7-Si12-C14=110.2877 C13-Si12-C14=107.5451 C7-Si12-C15=108.6831 C13-Si12-C15=109.9274 C14-Si12-C15=109.6491 C2-N3-C16=120.963 C4-N3-C16=119.6265 C2-C1-H17=118.4825 C6-C1-H17=120.4863 C1-C2-H18=121.7293 N3-C2-H18=116.8221 N3-C4-H19=116.666 C5-C4-H19=121.8345 C4-C5-H20=118.3089 C6-C7-H21=105.7142 Si8-C7-H21=102.6657 Si12-C7-H21=100.0088 Si8-C9-H22=108.9997 Si8-C9-H23=114.8286 H22-C9-H23=106.8871 Si8-C9-H24=111.0942 H22-C9-H24=106.9591 H23-C9-H24=107.7124 Si8-C10-H25=108.9116 Si8-C10-H26=111.8861 H25-C10-H26=106.8855 Si8-C10-H27=113.7765 H25-C10-H27=107.1614 H26-C10-H27=107.896 Si8-C11-H28=109.5863 Si8-C11-H29=112.0746 H28-C11-H29=107.0547 Si8-C11-H30=113.5543 H28-C11-H30=106.9045 H29-C11-H30=107.3361 Si12-C13-H31=108.2877 Si12-C13-H32=113.4078 H31-C13-H32=107.0688 Si12-C13-H33=112.524 H31-C13-H33=107.1437 H32-C13-H33=108.0904 Si12-C14-H34=108.3944 Si12-C14-H35=112.8745 H34-C14-H35=106.6885 Si12-C14-H36=113.3027 H34-C14-H36=106.5991 H35-C14-H36=108.587 Si12-C15-H37=112.3059 Si12-C15-H38=111.9686 H37-C15-H38=107.8693 Si12-C15-H39=110.1272 H37-C15-H39=107.1191 H38-C15-H39=107.1977 N3-C16-H40=109.1221 N3-C16-H41=109.0069 H40-C16-H41=110.5688 N3-C16-H42=108.8144 H40-C16-H42=109.866 H41-C16-H42=109.4315 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.735078 0.736093 -1.047865 2 6 0 3.077807 0.659794 -0.826085 3 7 0 3.597782 -0.239318 0.027713 4 6 0 2.776593 -1.080475 0.682382 5 6 0 1.427963 -1.050399 0.492229 6 6 0 0.844786 -0.145224 -0.410529 7 6 0 -0.648899 0.005179 -0.541371 8 14 0 -1.733967 -1.538552 -0.127749 9 6 0 -0.900336 -3.077740 -0.839525 10 6 0 -3.382946 -1.359445 -1.015817 11 6 0 -2.000862 -1.741346 1.726885 12 14 0 -1.190521 1.754534 0.146891 13 6 0 -3.060962 1.869217 0.274095 14 6 0 -0.614392 3.123365 -1.018391 15 6 0 -0.415758 2.000788 1.844532 16 6 0 5.074122 -0.329024 0.245360 17 1 0 1.374448 1.461774 -1.741804 18 1 0 3.766560 1.313152 -1.316907 19 1 0 3.235146 -1.765924 1.363395 20 1 0 0.823247 -1.724119 1.054256 21 1 0 -0.840200 0.153962 -1.612701 22 1 0 -1.602089 -3.909057 -0.804501 23 1 0 -0.006464 -3.397121 -0.312361 24 1 0 -0.633787 -2.931020 -1.884755 25 1 0 -3.882821 -2.326316 -1.030093 26 1 0 -3.254308 -1.054687 -2.052834 27 1 0 -4.059392 -0.656703 -0.543674 28 1 0 -2.666233 -2.583083 1.909884 29 1 0 -2.466042 -0.864754 2.171006 30 1 0 -1.084166 -1.936812 2.279240 31 1 0 -3.317263 2.853329 0.663386 32 1 0 -3.492879 1.137303 0.948986 33 1 0 -3.550713 1.768904 -0.690682 34 1 0 -1.199979 4.017799 -0.813674 35 1 0 -0.771876 2.879999 -2.067535 36 1 0 0.427473 3.396017 -0.878921 37 1 0 0.670189 2.039530 1.800965 38 1 0 -0.693903 1.210046 2.537204 39 1 0 -0.752703 2.940686 2.277126 40 1 0 5.446915 -1.226696 -0.224298 41 1 0 5.272625 -0.345525 1.305762 42 1 0 5.543412 0.536098 -0.193848 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5562527 0.3097689 0.2375684 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1425.5642935410 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.67037584 A.U. after 11 cycles Convg = 0.7655D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000815473 0.011378393 -0.001119737 2 6 0.000002284 0.000205658 -0.000016259 3 7 0.000141572 0.000147233 0.000054863 4 6 0.000001485 0.000063135 -0.000113182 5 6 0.000017467 -0.000488245 0.000371393 6 6 0.004944947 -0.019045696 0.001424370 7 6 -0.010815288 0.010602328 -0.000450895 8 14 -0.000362233 0.000294360 -0.000535492 9 6 0.000212066 -0.000053184 0.000113430 10 6 -0.000028827 0.000094317 0.000055208 11 6 0.000046498 0.000032568 0.000064344 12 14 0.007274275 -0.003605298 0.000485440 13 6 0.000134276 -0.000036403 0.000036697 14 6 0.000154689 0.000454063 0.000106725 15 6 -0.000067527 -0.000043343 -0.000014995 16 6 -0.000213627 -0.000142079 -0.000037989 17 1 -0.000355809 -0.000255368 -0.000287668 18 1 -0.000028753 -0.000084188 -0.000006100 19 1 -0.000008057 0.000106176 -0.000019399 20 1 -0.000291568 -0.000000953 0.000345536 21 1 -0.000017761 0.000315689 -0.000268227 22 1 0.000027242 -0.000021791 -0.000002295 23 1 -0.000124680 0.000212293 -0.000121632 24 1 0.000053684 0.000005628 -0.000049293 25 1 0.000021777 -0.000066372 -0.000026153 26 1 0.000046473 0.000010469 -0.000013169 27 1 -0.000093431 -0.000138590 -0.000001322 28 1 -0.000003646 0.000010854 0.000036821 29 1 -0.000054932 -0.000080728 -0.000026768 30 1 0.000105896 -0.000156514 -0.000231654 31 1 -0.000042468 0.000038016 -0.000040791 32 1 0.000078973 -0.000037593 -0.000043244 33 1 0.000053120 0.000057282 0.000047893 34 1 0.000047078 -0.000052023 0.000000451 35 1 -0.000039098 -0.000051356 0.000062960 36 1 -0.000026275 0.000204483 0.000231249 37 1 0.000020833 -0.000017831 0.000043428 38 1 0.000037962 0.000114303 -0.000054447 39 1 -0.000077517 0.000037319 0.000003820 40 1 0.000029624 -0.000027896 -0.000045646 41 1 0.000042607 0.000021748 0.000019539 42 1 -0.000027854 -0.000000861 0.000022192 ------------------------------------------------------------------- Cartesian Forces: Max 0.019045696 RMS 0.002549194 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000575( 1) 3 N 2 0.000049( 2) 1 0.002773( 42) 4 C 3 -0.000529( 3) 2 0.000667( 43) 1 -0.001840( 82) 0 5 C 4 -0.000730( 4) 3 -0.000252( 44) 2 -0.001077( 83) 0 6 C 1 0.000638( 5) 2 0.003826( 45) 3 -0.000820( 84) 0 7 C 6 -0.000168( 6) 1 -0.004326( 46) 2 0.000336( 85) 0 8 Si 7 0.000269( 7) 6 0.003833( 47) 1 -0.000032( 86) 0 9 C 8 0.000148( 8) 7 0.000756( 48) 6 -0.000517( 87) 0 10 C 8 -0.000022( 9) 7 -0.000353( 49) 6 -0.000298( 88) 0 11 C 8 0.000196( 10) 7 0.000247( 50) 6 0.001081( 89) 0 12 Si 7 -0.000691( 11) 6 -0.001935( 51) 1 -0.026361( 90) 0 13 C 12 0.000028( 12) 7 -0.000567( 52) 6 0.000595( 91) 0 14 C 12 -0.000066( 13) 7 -0.002371( 53) 6 -0.000590( 92) 0 15 C 12 -0.000114( 14) 7 -0.000019( 54) 6 -0.000051( 93) 0 16 C 3 -0.000043( 15) 2 -0.000401( 55) 1 0.000268( 94) 0 17 H 1 0.000448( 16) 2 0.000170( 56) 3 -0.000458( 95) 0 18 H 2 0.000022( 17) 1 -0.000042( 57) 6 0.000144( 96) 0 19 H 4 -0.000019( 18) 3 0.000024( 58) 2 -0.000191( 97) 0 20 H 5 -0.000413( 19) 4 -0.000369( 59) 3 0.000014( 98) 0 21 H 7 0.000300( 20) 6 0.000342( 60) 1 0.000468( 99) 0 22 H 9 0.000011( 21) 8 -0.000033( 61) 7 -0.000057( 100) 0 23 H 9 -0.000182( 22) 8 0.000384( 62) 7 -0.000158( 101) 0 24 H 9 -0.000041( 23) 8 0.000033( 63) 7 -0.000112( 102) 0 25 H 10 -0.000011( 24) 8 0.000019( 64) 7 0.000143( 103) 0 26 H 10 -0.000033( 25) 8 0.000034( 65) 7 0.000063( 104) 0 27 H 10 0.000123( 26) 8 -0.000123( 66) 7 0.000179( 105) 0 28 H 11 -0.000019( 27) 8 -0.000006( 67) 7 0.000065( 106) 0 29 H 11 0.000096( 28) 8 -0.000051( 68) 7 -0.000035( 107) 0 30 H 11 -0.000149( 29) 8 0.000532( 69) 7 0.000039( 108) 0 31 H 13 -0.000007( 30) 12 0.000063( 70) 7 0.000123( 109) 0 32 H 13 0.000089( 31) 12 0.000055( 71) 7 0.000054( 110) 0 33 H 13 -0.000012( 32) 12 -0.000099( 72) 7 0.000146( 111) 0 34 H 14 0.000018( 33) 12 -0.000114( 73) 7 0.000076( 112) 0 35 H 14 -0.000045( 34) 12 0.000147( 74) 7 -0.000060( 113) 0 36 H 14 0.000190( 35) 12 -0.000023( 75) 7 0.000461( 114) 0 37 H 15 0.000037( 36) 12 0.000070( 76) 7 -0.000023( 115) 0 38 H 15 0.000042( 37) 12 -0.000248( 77) 7 0.000065( 116) 0 39 H 15 -0.000008( 38) 12 -0.000121( 78) 7 -0.000121( 117) 0 40 H 16 -0.000031( 39) 3 -0.000078( 79) 2 -0.000070( 118) 0 41 H 16 0.000018( 40) 3 0.000030( 80) 2 0.000089( 119) 0 42 H 16 0.000033( 41) 3 0.000025( 81) 2 -0.000009( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.026361310 RMS 0.002539635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 6 out of a maximum of 130 on scan point 16 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 3 4 6 5 Trust test=-7.38D-01 RLast= 2.16D-01 DXMaxT set to 1.09D-01 Eigenvalues --- 0.00191 0.00214 0.00356 0.00681 0.00735 Eigenvalues --- 0.00948 0.01448 0.02158 0.03602 0.04160 Eigenvalues --- 0.04929 0.07081 0.07682 0.07759 0.07857 Eigenvalues --- 0.08045 0.08190 0.08237 0.08303 0.08519 Eigenvalues --- 0.09081 0.09152 0.09256 0.09381 0.09818 Eigenvalues --- 0.10429 0.10984 0.13065 0.13211 0.15889 Eigenvalues --- 0.17127 0.17773 0.17896 0.18325 0.18719 Eigenvalues --- 0.18876 0.19490 0.19707 0.19924 0.20161 Eigenvalues --- 0.20595 0.21166 0.21766 0.22074 0.22670 Eigenvalues --- 0.23148 0.24396 0.26486 0.28239 0.28726 Eigenvalues --- 0.29923 0.30164 0.30252 0.30678 0.31195 Eigenvalues --- 0.31510 0.31711 0.31973 0.32358 0.32572 Eigenvalues --- 0.33067 0.33144 0.33327 0.33694 0.33889 Eigenvalues --- 0.34050 0.34173 0.34350 0.35077 0.35139 Eigenvalues --- 0.35228 0.36007 0.36304 0.36415 0.37615 Eigenvalues --- 0.38104 0.38349 0.38377 0.38406 0.38439 Eigenvalues --- 0.38466 0.38504 0.38528 0.38585 0.38619 Eigenvalues --- 0.38676 0.38796 0.39017 0.39243 0.39289 Eigenvalues --- 0.39484 0.39687 0.39994 0.40340 0.40638 Eigenvalues --- 0.40816 0.41167 0.41247 0.41311 0.41611 Eigenvalues --- 0.42801 0.43863 0.45201 0.47253 0.48405 Eigenvalues --- 0.49395 0.50109 0.51849 0.54736 0.56328 Eigenvalues --- 0.59914 0.61885 0.68090 0.76271 0.83505 Eigenvalues --- 0.98644 2.14270 3.47581 24.156511000.00000 RFO step: Lambda=-3.30032195D-05. Quartic linear search produced a step of -0.78826. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57581 0.00057 -0.00013 -0.00015 -0.00028 2.57553 r2 2.54078 0.00005 -0.00005 -0.00009 -0.00014 2.54064 r3 2.54271 -0.00053 0.00016 -0.00012 0.00004 2.54275 r4 2.57438 -0.00073 -0.00008 0.00002 -0.00006 2.57431 r5 2.65608 0.00064 0.00030 0.00020 0.00050 2.65658 r6 2.84768 -0.00017 -0.00167 -0.00011 -0.00178 2.84591 r7 3.65043 0.00027 0.00081 0.00008 0.00089 3.65132 r8 3.57087 0.00015 0.00002 -0.00012 -0.00011 3.57076 r9 3.55544 -0.00002 -0.00053 0.00000 -0.00052 3.55491 r10 3.56153 0.00020 0.00002 0.00049 0.00052 3.56205 r11 3.69696 -0.00069 0.00006 0.00032 0.00038 3.69734 r12 3.54941 0.00003 0.00005 -0.00014 -0.00009 3.54932 r13 3.56728 -0.00007 -0.00037 0.00012 -0.00024 3.56704 r14 3.55695 -0.00011 -0.00023 -0.00034 -0.00057 3.55637 r15 2.82512 -0.00004 -0.00007 -0.00007 -0.00014 2.82498 r16 2.01610 0.00045 0.00037 0.00027 0.00064 2.01674 r17 2.01959 0.00002 -0.00005 0.00003 -0.00002 2.01957 r18 2.02111 -0.00002 0.00006 -0.00002 0.00004 2.02116 r19 2.01365 -0.00041 -0.00019 -0.00036 -0.00054 2.01311 r20 2.07567 0.00030 0.00064 0.00023 0.00087 2.07654 r21 2.05691 0.00001 0.00018 -0.00006 0.00011 2.05703 r22 2.05182 -0.00018 -0.00032 -0.00012 -0.00044 2.05138 r23 2.05718 -0.00004 -0.00003 0.00002 -0.00002 2.05717 r24 2.05704 -0.00001 0.00011 -0.00006 0.00005 2.05709 r25 2.05697 -0.00003 0.00000 -0.00003 -0.00003 2.05694 r26 2.04784 0.00012 -0.00008 0.00007 0.00000 2.04784 r27 2.05688 -0.00002 -0.00007 0.00004 -0.00004 2.05684 r28 2.05455 0.00010 0.00001 0.00017 0.00018 2.05473 r29 2.05593 -0.00015 0.00006 -0.00028 -0.00022 2.05571 r30 2.05773 -0.00001 -0.00003 0.00000 -0.00003 2.05770 r31 2.05079 0.00009 0.00009 -0.00003 0.00006 2.05085 r32 2.05339 -0.00001 -0.00004 0.00001 -0.00003 2.05336 r33 2.05697 0.00002 0.00010 0.00009 0.00020 2.05716 r34 2.05688 -0.00005 0.00000 -0.00019 -0.00018 2.05670 r35 2.05214 0.00019 0.00000 0.00007 0.00007 2.05221 r36 2.05510 0.00004 -0.00002 0.00015 0.00013 2.05523 r37 2.05488 0.00004 -0.00004 -0.00022 -0.00026 2.05462 r38 2.05631 -0.00001 -0.00013 0.00020 0.00007 2.05638 r39 2.04000 -0.00003 -0.00017 -0.00003 -0.00020 2.03980 r40 2.03892 0.00002 0.00027 -0.00001 0.00026 2.03918 r41 2.03668 0.00003 -0.00009 0.00007 -0.00002 2.03666 a1 2.11966 0.00277 -0.00007 -0.00022 -0.00030 2.11937 a2 2.08402 0.00067 -0.00013 -0.00012 -0.00025 2.08377 a3 2.12053 -0.00025 0.00023 0.00023 0.00046 2.12099 a4 2.11191 0.00383 0.00030 0.00050 0.00080 2.11271 a5 2.12457 -0.00433 -0.00237 -0.00323 -0.00560 2.11897 a6 2.04701 0.00383 0.00306 0.00428 0.00734 2.05435 a7 1.89915 0.00076 0.00380 -0.00015 0.00365 1.90280 a8 1.89142 -0.00035 0.00013 -0.00266 -0.00253 1.88889 a9 1.95653 0.00025 -0.00169 0.00175 0.00006 1.95659 a10 1.91041 -0.00193 -0.00113 -0.00312 -0.00425 1.90616 a11 1.93277 -0.00057 -0.00176 0.00289 0.00113 1.93391 a12 1.92488 -0.00237 -0.00185 -0.00041 -0.00227 1.92262 a13 1.89688 -0.00002 0.00103 0.00051 0.00154 1.89842 a14 2.11120 -0.00040 0.00087 -0.00034 0.00053 2.11173 a15 2.06791 0.00017 -0.00018 0.00052 0.00034 2.06825 a16 2.12458 -0.00004 -0.00018 0.00009 -0.00009 2.12449 a17 2.03621 0.00002 -0.00015 0.00000 -0.00015 2.03606 a18 2.06488 -0.00037 -0.00021 -0.00047 -0.00068 2.06420 a19 1.84506 0.00034 0.00107 0.00140 0.00247 1.84753 a20 1.90240 -0.00003 -0.00189 0.00100 -0.00089 1.90151 a21 2.00414 0.00038 0.00273 0.00031 0.00304 2.00718 a22 1.93896 0.00003 -0.00033 -0.00114 -0.00147 1.93748 a23 1.90087 0.00002 -0.00031 0.00061 0.00030 1.90116 a24 1.95278 0.00003 -0.00157 -0.00023 -0.00181 1.95098 a25 1.98578 -0.00012 0.00159 -0.00038 0.00121 1.98698 a26 1.91264 -0.00001 0.00052 -0.00102 -0.00050 1.91214 a27 1.95607 -0.00005 -0.00030 -0.00061 -0.00091 1.95517 a28 1.98190 0.00053 -0.00024 0.00247 0.00224 1.98413 a29 1.88998 0.00006 0.00023 0.00011 0.00034 1.89032 a30 1.97934 0.00006 -0.00015 0.00091 0.00076 1.98010 a31 1.96392 -0.00010 -0.00011 -0.00093 -0.00104 1.96288 a32 1.89184 -0.00011 -0.00043 -0.00089 -0.00132 1.89052 a33 1.97003 0.00015 -0.00024 0.00115 0.00091 1.97094 a34 1.97750 -0.00002 0.00004 0.00029 0.00033 1.97783 a35 1.96011 0.00007 -0.00022 -0.00004 -0.00026 1.95985 a36 1.95422 -0.00025 0.00067 -0.00152 -0.00085 1.95338 a37 1.92208 -0.00012 -0.00063 0.00112 0.00049 1.92257 a38 1.90454 -0.00008 -0.00029 -0.00036 -0.00065 1.90389 a39 1.90253 0.00003 0.00046 0.00005 0.00051 1.90304 a40 1.89917 0.00003 -0.00010 0.00029 0.00019 1.89936 d1 -0.00400 -0.00184 -0.00161 -0.00008 -0.00170 -0.00569 d2 0.00957 -0.00108 0.00117 -0.00126 -0.00010 0.00947 d3 -0.02392 -0.00082 -0.00076 -0.00077 -0.00153 -0.02545 d4 3.03974 0.00034 -0.00356 0.00562 0.00206 3.04180 d6 5.56544 -0.00052 0.01110 -0.00254 0.00856 5.57400 d7 3.54800 -0.00030 0.01138 -0.00153 0.00985 3.55785 d8 1.41436 0.00108 0.01202 0.00088 0.01290 1.42726 d10 3.30986 0.00059 -0.01611 0.00253 -0.01359 3.29628 d11 1.23425 -0.00059 -0.01588 0.00212 -0.01376 1.22049 d12 5.41906 -0.00005 -0.01593 0.00458 -0.01135 5.40771 d13 3.12334 0.00027 0.00681 0.00038 0.00719 3.13052 d14 3.15085 -0.00046 -0.00170 0.00147 -0.00024 3.15061 d15 3.12339 0.00014 -0.00040 0.00063 0.00024 3.12363 d16 3.15975 -0.00019 0.00149 -0.00198 -0.00050 3.15925 d17 3.16631 0.00001 0.00205 -0.00134 0.00071 3.16701 d18 7.10194 0.00047 0.00326 -0.00156 0.00170 7.10364 d19 3.35665 -0.00006 -0.01302 0.00476 -0.00826 3.34839 d20 1.26477 -0.00016 -0.01310 0.00318 -0.00992 1.25485 d21 5.40936 -0.00011 -0.01473 0.00453 -0.01019 5.39917 d22 2.86148 0.00014 0.03743 0.00891 0.04633 2.90781 d23 0.80308 0.00006 0.03854 0.00843 0.04697 0.85005 d24 4.94639 0.00018 0.03815 0.00914 0.04729 4.99368 d25 3.07996 0.00006 0.01602 -0.00342 0.01260 3.09256 d26 1.00826 -0.00004 0.01589 -0.00228 0.01361 1.02187 d27 5.16491 0.00004 0.01657 -0.00303 0.01355 5.17846 d28 3.13774 0.00012 0.00811 -0.00303 0.00508 3.14281 d29 1.06637 0.00005 0.00816 -0.00407 0.00410 1.07047 d30 5.20138 0.00015 0.00805 -0.00387 0.00419 5.20557 d31 2.80625 0.00008 0.02399 -0.01522 0.00877 2.81501 d32 0.74756 -0.00006 0.02471 -0.01605 0.00866 0.75622 d33 4.86750 0.00046 0.02503 -0.01728 0.00774 4.87525 d34 1.12198 -0.00002 -0.02628 0.00763 -0.01865 1.10333 d35 -0.99933 0.00007 -0.02655 0.00901 -0.01754 -1.01686 d36 3.20396 -0.00012 -0.02633 0.00767 -0.01866 3.18530 d37 -1.87777 -0.00007 -0.07619 0.00561 -0.07058 -1.94835 d38 2.29627 0.00009 -0.07651 0.00601 -0.07051 2.22576 d39 0.21443 -0.00001 -0.07831 0.00570 -0.07261 0.14182 d5 9.08580 -0.00003 0.00343 0.00011 0.00355 9.08934 d9 5.23599 -0.02636 0.00000 0.00000 0.00000 5.23599 Item Value Threshold Converged? Maximum Force 0.004326 0.002500 NO RMS Force 0.000815 0.001667 YES Maximum Displacement 0.072609 0.010000 NO RMS Displacement 0.014428 0.006667 NO Predicted change in Energy=-2.590962D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.362909( 1) 3 3 N 2 1.344450( 2) 1 121.431( 42) 4 4 C 3 1.345566( 3) 2 119.391( 43) 1 -0.326( 82) 0 5 5 C 4 1.362268( 4) 3 121.524( 44) 2 0.543( 83) 0 6 6 C 1 1.405800( 5) 2 121.049( 45) 3 -1.458( 84) 0 7 7 C 6 1.505988( 6) 1 121.408( 46) 2 174.282( 85) 0 8 8 Si 7 1.932194( 7) 6 117.706( 47) 1 520.781( 86) 0 9 9 C 8 1.889564( 8) 7 109.023( 48) 6 319.367( 87) 0 10 10 C 8 1.881179( 9) 7 108.225( 49) 6 203.850( 88) 0 11 11 C 8 1.884955( 10) 7 112.104( 50) 6 81.776( 89) 0 12 12 Si 7 1.956549( 11) 6 109.215( 51) 1 300.000( 90) 0 13 13 C 12 1.878219( 12) 7 110.805( 52) 6 188.863( 91) 0 14 14 C 12 1.887596( 13) 7 110.158( 53) 6 69.929( 92) 0 15 15 C 12 1.881951( 14) 7 108.772( 54) 6 309.839( 93) 0 16 16 C 3 1.494915( 15) 2 120.993( 55) 1 179.366( 94) 0 17 17 H 1 1.067211( 16) 2 118.502( 56) 3 180.517( 95) 0 18 18 H 2 1.068710( 17) 1 121.724( 57) 6 178.971( 96) 0 19 19 H 4 1.069550( 18) 3 116.657( 58) 2 181.012( 97) 0 20 20 H 5 1.065289( 19) 4 118.270( 59) 3 181.456( 98) 0 21 21 H 7 1.098860( 20) 6 105.856( 60) 1 407.008( 99) 0 22 22 H 9 1.088532( 21) 8 108.949( 61) 7 191.849(100) 0 23 23 H 9 1.085544( 22) 8 115.003( 62) 7 71.898(101) 0 24 24 H 9 1.088607( 23) 8 111.010( 63) 7 309.350(102) 0 25 25 H 10 1.088564( 24) 8 108.929( 64) 7 166.605(103) 0 26 26 H 10 1.088485( 25) 8 111.783( 65) 7 48.704(104) 0 27 27 H 10 1.083669( 26) 8 113.846( 66) 7 286.117(105) 0 28 28 H 11 1.088433( 27) 8 109.558( 67) 7 177.191(106) 0 29 29 H 11 1.087319( 28) 8 112.023( 68) 7 58.549(107) 0 30 30 H 11 1.087833( 29) 8 113.682( 69) 7 296.704(108) 0 31 31 H 13 1.088888( 30) 12 108.307( 70) 7 180.070(109) 0 32 32 H 13 1.085263( 31) 12 113.452( 71) 7 61.333(110) 0 33 33 H 13 1.086590( 32) 12 112.465( 72) 7 298.257(111) 0 34 34 H 14 1.088604( 33) 12 108.319( 73) 7 161.288(112) 0 35 35 H 14 1.088357( 34) 12 112.927( 74) 7 43.328(113) 0 36 36 H 14 1.085982( 35) 12 113.322( 75) 7 279.331(114) 0 37 37 H 15 1.087581( 36) 12 112.291( 76) 7 63.216(115) 0 38 38 H 15 1.087260( 37) 12 111.920( 77) 7 -58.262(116) 0 39 39 H 15 1.088190( 38) 12 110.155( 78) 7 182.504(117) 0 40 40 H 16 1.079415( 39) 3 109.085( 79) 2 -111.632(118) 0 41 41 H 16 1.079089( 40) 3 109.036( 80) 2 127.527(119) 0 42 42 H 16 1.077752( 41) 3 108.826( 81) 2 8.126(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.362909 3 7 0 1.147178 0.000000 2.063999 4 6 0 2.321995 -0.006674 1.408020 5 6 0 2.377808 -0.002452 0.046903 6 6 0 1.203993 0.030647 -0.725077 7 6 0 1.219974 -0.097047 -2.225557 8 14 0 2.796798 0.511067 -3.162147 9 6 0 3.398109 2.120408 -2.375448 10 6 0 2.306742 0.928941 -4.929649 11 6 0 4.172138 -0.777831 -3.146810 12 14 0 0.428510 -1.812526 -2.734281 13 6 0 0.666660 -2.139337 -4.568453 14 6 0 -1.428063 -1.798841 -2.393739 15 6 0 1.243558 -3.177806 -1.727580 16 6 0 1.135798 0.014185 3.558804 17 1 0 -0.937826 0.008457 -0.509265 18 1 0 -0.909008 -0.006803 1.924869 19 1 0 3.206848 -0.023262 2.008601 20 1 0 3.335408 -0.031975 -0.418901 21 1 0 0.445234 0.589846 -2.593592 22 1 0 4.148215 2.571489 -3.022572 23 1 0 3.851753 2.010533 -1.395376 24 1 0 2.584703 2.838168 -2.284593 25 1 0 3.114085 1.490298 -5.396605 26 1 0 1.420849 1.560423 -4.964632 27 1 0 2.121121 0.059943 -5.549911 28 1 0 5.018884 -0.414045 -3.725918 29 1 0 3.856981 -1.715756 -3.597626 30 1 0 4.545211 -1.006903 -2.150957 31 1 0 0.211778 -3.099551 -4.806673 32 1 0 1.708989 -2.198068 -4.864929 33 1 0 0.180597 -1.392164 -5.189864 34 1 0 -1.888167 -2.597085 -2.973540 35 1 0 -1.908649 -0.871939 -2.701001 36 1 0 -1.675791 -1.988855 -1.353604 37 1 0 1.058732 -3.070492 -0.661205 38 1 0 2.319971 -3.205764 -1.878206 39 1 0 0.850689 -4.148172 -2.024566 40 1 0 1.514616 0.963574 3.905638 41 1 0 1.749781 -0.794960 3.923142 42 1 0 0.122508 -0.120938 3.900174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362909 0.000000 3 N 2.361379 1.344450 0.000000 4 C 2.715552 2.322443 1.345566 0.000000 5 C 2.378272 2.717692 2.362866 1.362268 0.000000 6 C 1.405800 2.410441 2.789824 2.408615 1.405308 7 C 2.539854 3.791417 4.291272 3.798091 2.552175 8 Si 4.252345 5.344100 5.504093 4.623842 3.276775 9 C 4.656826 5.478923 5.410316 4.471815 3.378659 10 C 5.521361 6.766112 7.149730 6.406376 5.063458 11 C 5.283386 6.192683 6.075190 4.976363 3.744413 12 Si 3.308348 4.500649 5.179308 4.899494 3.848521 13 C 5.088415 6.340525 6.985491 6.557943 5.366173 14 C 3.317406 4.403135 5.453360 5.632776 4.865018 15 C 3.824843 4.603913 4.948113 4.588147 3.810273 16 C 3.735682 2.472284 1.494915 2.456292 3.725093 17 H 1.067211 2.093949 3.311948 3.781883 3.361974 18 H 2.128724 1.068710 2.060899 3.272081 3.785490 19 H 3.784031 3.271289 2.060545 1.069550 2.129789 20 H 3.361762 3.781642 3.309708 2.089326 1.065289 21 H 2.696826 4.024929 4.746978 4.459929 3.325338 22 H 5.740748 6.561455 6.441427 5.441705 4.379634 23 H 4.563477 5.146492 4.829518 3.777342 2.881803 24 H 4.467130 5.295296 5.388129 4.668783 3.680734 25 H 6.406391 7.590095 7.858137 7.012221 5.692291 26 H 5.394562 6.670196 7.204962 6.624088 5.336087 27 H 5.941739 7.231171 7.676183 6.961148 5.603044 28 H 6.264431 7.159385 6.977441 5.813474 4.623728 29 H 5.546443 6.513603 6.506985 5.507598 4.290216 30 H 5.128295 5.832671 5.506935 4.313869 3.246097 31 H 5.723301 6.907663 7.595283 7.255433 6.151496 32 H 5.605326 6.821885 7.290897 6.672921 5.421636 33 H 5.376377 6.701461 7.449224 7.073701 5.846603 34 H 4.376296 5.395815 6.429228 6.605585 5.835558 35 H 3.420325 4.573684 5.727442 5.960796 5.165336 36 H 2.931904 3.760753 4.858468 5.247657 4.726402 37 H 3.314518 3.826993 4.106396 3.906982 3.413832 38 H 4.380279 5.115078 5.214724 4.586225 3.737726 39 H 4.693599 5.422729 5.831947 5.576683 4.879556 40 H 4.298435 3.112556 2.110715 2.798453 4.070399 41 H 4.368608 3.201326 2.109858 2.697158 4.005960 42 H 3.903972 2.543098 2.106208 3.325903 4.466332 6 7 8 9 10 6 C 0.000000 7 C 1.505988 0.000000 8 Si 2.950786 1.932194 0.000000 9 C 3.450359 3.111888 1.889564 0.000000 10 C 4.438627 3.089632 1.881179 3.022353 0.000000 11 C 3.915138 3.166614 1.884955 3.097404 3.093749 12 Si 2.834706 1.956549 3.345286 4.941179 3.982842 13 C 4.446245 3.156940 3.679650 5.515027 3.497808 14 C 3.613748 3.152220 4.876020 6.217137 5.274505 15 C 3.361658 3.120836 4.251861 5.756118 5.314976 16 C 4.284455 5.786042 6.940965 6.691007 8.617523 17 H 2.152778 2.759147 4.608450 5.171394 5.560063 18 H 3.389453 4.665485 6.314976 6.447404 7.628963 19 H 3.389297 4.677735 5.214431 4.883830 7.060892 20 H 2.154204 2.782678 2.847875 2.909426 4.725289 21 H 2.092789 1.098860 2.420602 3.333119 3.006220 22 H 4.516947 4.041152 2.468026 1.088532 3.118642 23 H 3.373408 3.472370 2.546136 1.085544 4.005993 24 H 3.495801 3.237508 2.496094 1.088607 3.273947 25 H 5.253780 4.020306 2.460155 3.099209 1.088564 26 H 4.512324 3.207817 2.498667 3.305604 1.088485 27 H 4.911314 3.447904 2.522195 3.994175 1.083669 28 H 4.874032 4.096741 2.472112 3.297595 3.257037 29 H 4.282500 3.384760 2.504471 4.052215 3.342447 30 H 3.778013 3.448275 2.526596 3.338610 4.059478 31 H 5.238516 4.085787 4.735331 6.581150 4.542328 32 H 4.728696 3.408770 3.379676 5.263068 3.184287 33 H 4.796462 3.397757 3.818171 5.532765 3.158439 34 H 4.639182 4.058351 5.625395 7.110357 5.818632 35 H 3.795718 3.258035 4.926113 6.100968 5.097015 36 H 3.573036 3.567169 5.433644 6.608682 6.096081 37 H 3.105196 3.363714 4.701398 5.946155 5.981020 38 H 3.612405 3.315836 3.961149 5.456899 5.138800 39 H 4.390446 4.072884 5.175900 6.775512 6.027990 40 H 4.733958 6.229228 7.197384 6.658668 8.870792 41 H 4.752415 6.210819 7.280334 7.133624 9.036257 42 H 4.752424 6.223310 7.578102 7.425405 9.156358 11 12 13 14 15 11 C 0.000000 12 Si 3.905832 0.000000 13 C 4.020341 1.878219 0.000000 14 C 5.742110 1.887596 3.038615 0.000000 15 C 4.043596 1.881951 3.079251 3.079428 0.000000 16 C 7.403506 6.590906 8.420810 6.730023 6.176267 17 H 5.804017 3.183323 4.864607 2.656671 4.049074 18 H 7.220419 5.172743 7.013820 4.704381 5.294260 19 H 5.299002 5.780619 7.361248 6.634432 5.269223 20 H 2.949221 4.120850 5.364883 5.450913 3.998091 21 H 4.008292 2.406545 3.376025 3.042204 3.947467 22 H 3.351710 5.756640 6.058289 7.112672 6.570269 23 H 3.308344 5.303493 6.118387 6.586692 5.816520 24 H 4.042131 5.145905 5.802626 6.133193 6.188770 25 H 3.365332 5.020848 4.455331 6.361347 6.225094 26 H 4.042462 4.163650 3.796575 5.100043 5.741145 27 H 3.268551 3.781381 2.813458 5.100314 5.085601 28 H 1.088433 4.900064 4.756927 6.727220 5.087712 29 H 1.087319 3.536827 3.361558 5.421064 3.530529 30 H 1.087833 4.235153 4.708487 6.030432 3.974038 31 H 4.881595 2.449125 1.088888 3.194241 3.248308 32 H 3.322064 2.515538 1.085263 4.013385 3.319559 33 H 4.525911 2.503608 1.086590 3.251382 4.038046 34 H 6.329850 2.457594 3.046379 1.088604 3.420140 35 H 6.097833 2.519549 3.424309 1.088357 4.025045 36 H 6.235418 2.522983 3.980575 1.085982 3.174281 37 H 4.596501 2.505455 4.035759 3.286780 1.087581 38 H 3.306771 2.500320 3.332886 4.036455 1.087260 39 H 4.863193 2.477332 3.246635 3.293685 1.088190 40 H 7.735110 7.278385 9.064067 7.481474 6.996974 41 H 7.473441 6.863125 8.665315 7.142091 6.153445 42 H 8.154201 6.853547 8.722826 6.695743 6.501755 16 17 18 19 20 16 C 0.000000 17 H 4.566084 0.000000 18 H 2.617520 2.434353 0.000000 19 H 2.587233 4.849636 4.116740 0.000000 20 H 4.545607 4.274380 4.848603 2.430920 0.000000 21 H 6.217736 2.568129 4.754624 5.402092 3.670020 22 H 7.676521 6.225244 7.529958 5.738607 3.770648 23 H 5.992138 5.266267 6.144796 4.017373 2.322058 24 H 6.649774 4.854613 6.165991 5.196765 3.504581 25 H 9.289342 6.519196 8.487082 7.558872 5.209974 26 H 8.667241 5.274679 7.439735 7.370470 5.183140 27 H 9.161967 5.896433 8.065883 7.636546 5.273538 28 H 8.266130 6.782902 8.199826 6.026682 3.730473 29 H 7.849332 5.958276 7.492204 5.892113 3.634756 30 H 6.728156 5.812899 6.881937 4.478917 2.326828 31 H 8.973871 5.426695 7.492324 8.054934 6.198357 32 H 8.728223 5.553935 7.599797 7.363341 5.206185 33 H 8.912318 5.012047 7.329795 7.927799 5.879204 34 H 7.657324 3.710074 5.626964 7.576640 6.355447 35 H 7.017053 2.553684 4.811073 7.004921 5.780454 36 H 6.004077 2.290580 3.907029 6.245650 5.460326 37 H 5.227776 3.672772 4.466092 4.585617 3.804544 38 H 6.428951 4.776867 5.926470 5.101191 3.637805 39 H 6.969973 4.772053 5.987112 6.231598 5.069030 40 H 1.079415 5.139853 3.277046 2.726947 4.796669 41 H 1.079089 5.245468 3.418105 2.526663 4.685050 42 H 1.077752 4.536982 2.231341 3.619494 5.383776 21 22 23 24 25 21 H 0.000000 22 H 4.221731 0.000000 23 H 3.880522 1.746519 0.000000 24 H 3.118936 1.749372 1.755307 0.000000 25 H 3.973721 2.806142 4.101784 3.432436 0.000000 26 H 2.741473 3.497482 4.341829 3.189012 1.748875 27 H 3.439363 4.099320 4.905104 4.312279 1.747969 28 H 4.817493 3.188444 3.559803 4.310400 3.169539 29 H 4.238385 4.335433 4.328413 4.907237 3.750600 30 H 4.422142 3.704350 3.186959 4.318104 4.338013 31 H 4.308582 7.130165 7.141381 6.873731 5.462427 32 H 3.811628 5.665049 5.860167 5.726141 3.982589 33 H 3.277045 6.012462 6.281232 5.667101 4.117849 34 H 3.968078 7.946979 7.527777 7.072707 6.899308 35 H 2.772925 6.974684 6.572331 5.841960 6.170437 36 H 3.561743 7.582958 6.822799 6.505283 7.168910 37 H 4.184324 6.852220 5.844381 6.314764 6.888344 38 H 4.293375 6.166742 5.457952 6.063362 5.921380 39 H 4.789258 7.551393 6.879819 7.203011 6.948808 40 H 6.597215 7.584282 5.887196 6.555772 9.453436 41 H 6.788767 8.082599 6.369907 7.241042 9.692337 42 H 6.540517 8.448662 6.818599 7.284920 9.898268 26 27 28 29 30 26 H 0.000000 27 H 1.756238 0.000000 28 H 4.287050 3.456681 0.000000 29 H 4.305438 3.158755 1.749551 0.000000 30 H 4.926415 4.308974 1.748241 1.751851 0.000000 31 H 4.816862 3.765686 5.611438 4.082179 5.496421 32 H 3.770838 2.395342 3.928803 2.540188 4.102277 33 H 3.210409 2.450282 5.148677 4.019420 5.332282 34 H 5.674408 5.456361 7.282794 5.845763 6.677849 35 H 4.703825 5.022324 7.017894 5.895630 6.478663 36 H 5.935156 6.018563 7.275065 5.976770 6.348296 37 H 6.332139 5.901503 5.668508 4.276455 4.316630 38 H 5.748998 4.917906 4.300217 2.745710 3.140235 39 H 6.446481 5.634738 5.849115 4.174800 4.851086 40 H 8.890822 9.517972 8.509898 8.304484 7.053342 41 H 9.200465 9.518796 8.327079 7.864484 6.689845 42 H 9.115781 9.660812 9.067397 8.526825 7.547279 31 32 33 34 35 31 H 0.000000 32 H 1.748630 0.000000 33 H 1.750137 1.758137 0.000000 34 H 2.832423 4.083638 3.262470 0.000000 35 H 3.727241 4.419107 3.290900 1.746661 0.000000 36 H 4.089040 4.881589 4.303383 1.743342 1.765561 37 H 4.231203 4.342264 4.908835 3.775609 4.218976 38 H 3.609941 3.210805 4.339717 4.390749 4.899486 39 H 3.041041 3.550668 4.250143 3.287515 4.336498 40 H 9.701069 9.325053 9.489851 8.460515 7.663911 41 H 9.158944 8.899470 9.266384 8.002908 7.567649 42 H 9.202679 9.146498 9.178681 7.577735 6.947310 36 37 38 39 40 36 H 0.000000 37 H 3.021087 0.000000 38 H 4.209773 1.757872 0.000000 39 H 3.390566 1.750265 1.751669 0.000000 40 H 6.823134 6.110448 7.175293 7.857358 0.000000 41 H 6.403434 5.164478 6.308148 6.886772 1.774274 42 H 5.858769 5.512039 6.909029 7.200793 1.764698 41 42 41 H 0.000000 42 H 1.761491 0.000000 Interatomic angles: C1-C2-N3=121.4309 C2-N3-C4=119.3911 N3-C4-C5=121.5241 C2-C1-C6=121.0493 C1-C6-C7=121.408 C6-C7-Si8=117.7057 C7-Si8-C9=109.0226 C7-Si8-C10=108.2254 C9-Si8-C10=106.5522 C7-Si8-C11=112.1044 C9-Si8-C11=110.2916 C10-Si8-C11=110.4635 C6-C7-Si12=109.2148 Si8-C7-Si12=118.6877 C7-Si12-C13=110.8047 C7-Si12-C14=110.1578 C13-Si12-C14=107.5869 C7-Si12-C15=108.7716 C13-Si12-C15=109.9521 C14-Si12-C15=109.5557 C2-N3-C16=120.9931 C4-N3-C16=119.615 C2-C1-H17=118.5022 C6-C1-H17=120.4188 C1-C2-H18=121.7242 N3-C2-H18=116.8436 N3-C4-H19=116.6574 C5-C4-H19=121.8168 C4-C5-H20=118.2701 C6-C7-H21=105.8557 Si8-C7-H21=102.491 Si12-C7-H21=100.1246 Si8-C9-H22=108.9486 Si8-C9-H23=115.003 H22-C9-H23=106.9001 Si8-C9-H24=111.0097 H22-C9-H24=106.9349 H23-C9-H24=107.6762 Si8-C10-H25=108.9286 Si8-C10-H26=111.7826 H25-C10-H26=106.8974 Si8-C10-H27=113.8458 H25-C10-H27=107.16 H26-C10-H27=107.9037 Si8-C11-H28=109.5576 Si8-C11-H29=112.0228 H28-C11-H29=107.0495 Si8-C11-H30=113.6825 H28-C11-H30=106.897 H29-C11-H30=107.2964 Si12-C13-H31=108.3073 Si12-C13-H32=113.4515 H31-C13-H32=107.0817 Si12-C13-H33=112.4645 H31-C13-H33=107.1208 H32-C13-H33=108.0962 Si12-C14-H34=108.3188 Si12-C14-H35=112.9268 H34-C14-H35=106.7082 Si12-C14-H36=113.3215 H34-C14-H36=106.5834 H35-C14-H36=108.5834 Si12-C15-H37=112.291 Si12-C15-H38=111.9201 H37-C15-H38=107.8557 Si12-C15-H39=110.1551 H37-C15-H39=107.1114 H38-C15-H39=107.2588 N3-C16-H40=109.0848 N3-C16-H41=109.0361 H40-C16-H41=110.5695 N3-C16-H42=108.8256 H40-C16-H42=109.7827 H41-C16-H42=109.5115 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.736467 0.720963 -1.046797 2 6 0 3.079566 0.641405 -0.829363 3 7 0 3.599656 -0.258687 0.023214 4 6 0 2.777741 -1.095855 0.682118 5 6 0 1.428443 -1.060988 0.497855 6 6 0 0.845167 -0.158656 -0.407947 7 6 0 -0.646327 0.001249 -0.541656 8 14 0 -1.754345 -1.526415 -0.127036 9 6 0 -0.936983 -3.084951 -0.815030 10 6 0 -3.389010 -1.332041 -1.037489 11 6 0 -2.049434 -1.706601 1.725938 12 14 0 -1.170123 1.756029 0.147162 13 6 0 -3.039824 1.900453 0.252361 14 6 0 -0.556977 3.117576 -1.007507 15 6 0 -0.411080 1.988014 1.853555 16 6 0 5.075587 -0.346784 0.243750 17 1 0 1.374934 1.447482 -1.739908 18 1 0 3.768148 1.293882 -1.321571 19 1 0 3.236486 -1.782664 1.361664 20 1 0 0.824414 -1.731493 1.063904 21 1 0 -0.837475 0.149573 -1.613550 22 1 0 -1.649493 -3.906701 -0.770773 23 1 0 -0.047689 -3.409388 -0.283708 24 1 0 -0.667629 -2.954830 -1.861730 25 1 0 -3.923474 -2.279964 -1.009879 26 1 0 -3.239930 -1.083338 -2.086642 27 1 0 -4.043695 -0.583221 -0.607379 28 1 0 -2.716445 -2.547079 1.908633 29 1 0 -2.523486 -0.825162 2.150911 30 1 0 -1.142341 -1.892940 2.296762 31 1 0 -3.285389 2.888840 0.637675 32 1 0 -3.491992 1.175886 0.921944 33 1 0 -3.518718 1.807577 -0.718573 34 1 0 -1.125132 4.022902 -0.801010 35 1 0 -0.712403 2.883627 -2.058997 36 1 0 0.489384 3.367813 -0.859631 37 1 0 0.676092 1.993355 1.824204 38 1 0 -0.722076 1.209094 2.545436 39 1 0 -0.724621 2.940089 2.277116 40 1 0 5.438628 -1.277399 -0.165266 41 1 0 5.277029 -0.293800 1.302545 42 1 0 5.551818 0.481370 -0.255162 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5575435 0.3091969 0.2374857 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1425.5704905188 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.67042684 A.U. after 10 cycles Convg = 0.7880D-08 -V/T = 2.0050 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001011735 0.012075892 -0.001075976 2 6 -0.000015197 -0.000046140 -0.000040487 3 7 -0.000028479 -0.000050119 0.000004432 4 6 -0.000003799 -0.000049794 0.000041178 5 6 -0.000050817 0.000223467 -0.000180645 6 6 0.004097881 -0.019459721 0.001898069 7 6 -0.010132353 0.010480806 -0.001209658 8 14 -0.000045326 0.000047062 -0.000004652 9 6 -0.000007431 0.000013819 -0.000009732 10 6 -0.000012781 -0.000009830 0.000009984 11 6 -0.000036714 0.000009075 -0.000008253 12 14 0.007012800 -0.003453590 0.000386137 13 6 0.000036292 -0.000007984 -0.000023274 14 6 -0.000074794 -0.000006820 -0.000058618 15 6 -0.000049965 0.000115192 0.000158999 16 6 0.000035717 0.000036556 0.000004425 17 1 0.000054966 -0.000023984 0.000113695 18 1 0.000005333 0.000012148 -0.000005816 19 1 0.000003194 -0.000012478 0.000003834 20 1 0.000120956 0.000051332 -0.000152896 21 1 -0.000005752 -0.000065649 0.000178069 22 1 0.000032593 -0.000029232 0.000021453 23 1 -0.000013093 -0.000029650 0.000020341 24 1 0.000023771 0.000031680 -0.000038303 25 1 0.000018424 -0.000012771 -0.000002833 26 1 0.000011593 0.000027056 -0.000000706 27 1 -0.000003885 0.000017930 0.000007886 28 1 0.000006392 -0.000004344 0.000000288 29 1 -0.000008613 0.000007077 -0.000012786 30 1 -0.000051235 0.000027659 0.000077726 31 1 -0.000011809 0.000010974 0.000002689 32 1 0.000004980 -0.000042987 0.000000723 33 1 0.000021321 0.000031139 0.000005803 34 1 -0.000020533 0.000032670 -0.000013831 35 1 -0.000036932 -0.000012968 -0.000028654 36 1 0.000010109 0.000051515 0.000026426 37 1 0.000015791 -0.000057233 0.000003943 38 1 0.000087503 -0.000007008 -0.000036729 39 1 -0.000001381 0.000084655 -0.000064081 40 1 -0.000000264 0.000010323 0.000017769 41 1 0.000000573 -0.000007547 0.000012677 42 1 0.000022697 -0.000008179 -0.000028615 ------------------------------------------------------------------- Cartesian Forces: Max 0.019459721 RMS 0.002555142 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000324( 1) 3 N 2 -0.000060( 2) 1 -0.001410( 42) 4 C 3 0.000200( 3) 2 -0.000577( 43) 1 0.001189( 82) 0 5 C 4 0.000337( 4) 3 -0.000031( 44) 2 0.000599( 83) 0 6 C 1 -0.000187( 5) 2 -0.001778( 45) 3 0.001061( 84) 0 7 C 6 -0.000039( 6) 1 0.001230( 46) 2 0.000263( 85) 0 8 Si 7 -0.000070( 7) 6 -0.000460( 47) 1 0.000252( 86) 0 9 C 8 -0.000003( 8) 7 0.000148( 48) 6 0.000094( 87) 0 10 C 8 -0.000012( 9) 7 0.000091( 49) 6 0.000123( 88) 0 11 C 8 -0.000092( 10) 7 -0.000320( 50) 6 -0.000189( 89) 0 12 Si 7 -0.000062( 11) 6 -0.000025( 51) 1 -0.026848( 90) 0 13 C 12 0.000022( 12) 7 -0.000056( 52) 6 0.000202( 91) 0 14 C 12 0.000107( 13) 7 -0.000128( 53) 6 0.000387( 92) 0 15 C 12 -0.000043( 14) 7 -0.000302( 54) 6 -0.000053( 93) 0 16 C 3 0.000006( 15) 2 0.000098( 55) 1 -0.000045( 94) 0 17 H 1 -0.000103( 16) 2 -0.000148( 56) 3 -0.000042( 95) 0 18 H 2 -0.000008( 17) 1 -0.000004( 57) 6 -0.000021( 96) 0 19 H 4 0.000005( 18) 3 -0.000003( 58) 2 0.000022( 97) 0 20 H 5 0.000174( 19) 4 0.000172( 59) 3 -0.000097( 98) 0 21 H 7 -0.000097( 20) 6 -0.000314( 60) 1 -0.000124( 99) 0 22 H 9 -0.000002( 21) 8 -0.000010( 61) 7 -0.000094( 100) 0 23 H 9 0.000016( 22) 8 -0.000063( 62) 7 -0.000031( 101) 0 24 H 9 0.000000( 23) 8 0.000041( 63) 7 -0.000099( 102) 0 25 H 10 0.000008( 24) 8 -0.000017( 64) 7 0.000038( 103) 0 26 H 10 0.000006( 25) 8 0.000003( 65) 7 0.000055( 104) 0 27 H 10 -0.000018( 26) 8 0.000011( 66) 7 0.000011( 105) 0 28 H 11 0.000003( 27) 8 0.000014( 67) 7 0.000002( 106) 0 29 H 11 0.000002( 28) 8 -0.000026( 68) 7 0.000021( 107) 0 30 H 11 0.000048( 29) 8 -0.000168( 69) 7 0.000041( 108) 0 31 H 13 -0.000005( 30) 12 -0.000009( 70) 7 0.000029( 109) 0 32 H 13 0.000007( 31) 12 0.000010( 71) 7 0.000080( 110) 0 33 H 13 0.000009( 32) 12 -0.000026( 72) 7 0.000066( 111) 0 34 H 14 -0.000008( 33) 12 0.000044( 73) 7 -0.000066( 112) 0 35 H 14 0.000013( 34) 12 0.000058( 74) 7 0.000071( 113) 0 36 H 14 0.000014( 35) 12 -0.000023( 75) 7 0.000105( 114) 0 37 H 15 -0.000004( 36) 12 0.000116( 76) 7 0.000035( 115) 0 38 H 15 0.000092( 37) 12 -0.000024( 77) 7 -0.000041( 116) 0 39 H 15 -0.000058( 38) 12 -0.000168( 78) 7 0.000070( 117) 0 40 H 16 0.000015( 39) 3 0.000028( 79) 2 0.000008( 118) 0 41 H 16 0.000010( 40) 3 0.000020( 80) 2 -0.000008( 119) 0 42 H 16 -0.000029( 41) 3 -0.000042( 81) 2 0.000021( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.026848484 RMS 0.002470349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 7 out of a maximum of 130 on scan point 16 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 3 4 6 5 7 Trust test= 5.37D-01 RLast= 7.19D-02 DXMaxT set to 1.09D-01 Eigenvalues --- 0.00121 0.00221 0.00350 0.00681 0.00728 Eigenvalues --- 0.00952 0.01470 0.02094 0.03604 0.04162 Eigenvalues --- 0.04915 0.07135 0.07683 0.07763 0.07857 Eigenvalues --- 0.08052 0.08191 0.08238 0.08309 0.08516 Eigenvalues --- 0.09081 0.09159 0.09278 0.09383 0.09822 Eigenvalues --- 0.10428 0.11002 0.13064 0.13229 0.15884 Eigenvalues --- 0.17129 0.17775 0.17899 0.18325 0.18720 Eigenvalues --- 0.18874 0.19491 0.19711 0.19923 0.20161 Eigenvalues --- 0.20598 0.21170 0.21766 0.22072 0.22688 Eigenvalues --- 0.23157 0.24399 0.26493 0.28250 0.28740 Eigenvalues --- 0.29927 0.30165 0.30252 0.30678 0.31194 Eigenvalues --- 0.31515 0.31711 0.31973 0.32361 0.32572 Eigenvalues --- 0.33067 0.33146 0.33327 0.33694 0.33888 Eigenvalues --- 0.34047 0.34178 0.34360 0.35081 0.35139 Eigenvalues --- 0.35261 0.36010 0.36311 0.36415 0.37615 Eigenvalues --- 0.38104 0.38349 0.38377 0.38406 0.38440 Eigenvalues --- 0.38468 0.38504 0.38528 0.38586 0.38620 Eigenvalues --- 0.38676 0.38799 0.39018 0.39246 0.39289 Eigenvalues --- 0.39486 0.39700 0.40004 0.40346 0.40639 Eigenvalues --- 0.40816 0.41167 0.41247 0.41311 0.41611 Eigenvalues --- 0.42820 0.43867 0.45231 0.47254 0.48519 Eigenvalues --- 0.49441 0.50113 0.51850 0.54777 0.56335 Eigenvalues --- 0.60019 0.61906 0.68123 0.76276 0.83506 Eigenvalues --- 0.98651 2.14284 3.47630 24.156561000.00000 RFO step: Lambda=-9.58467940D-06. Quartic linear search produced a step of -0.19797. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57553 -0.00032 0.00002 0.00007 0.00009 2.57562 r2 2.54064 -0.00006 0.00002 0.00010 0.00011 2.54076 r3 2.54275 0.00020 0.00003 -0.00005 -0.00001 2.54274 r4 2.57431 0.00034 -0.00001 0.00007 0.00006 2.57437 r5 2.65658 -0.00019 -0.00002 -0.00012 -0.00014 2.65644 r6 2.84591 -0.00004 -0.00007 0.00082 0.00075 2.84665 r7 3.65132 -0.00007 0.00003 -0.00027 -0.00024 3.65107 r8 3.57076 0.00000 0.00003 0.00004 0.00007 3.57083 r9 3.55491 -0.00001 -0.00003 -0.00012 -0.00015 3.55476 r10 3.56205 -0.00009 -0.00010 -0.00004 -0.00014 3.56191 r11 3.69734 -0.00006 -0.00006 -0.00026 -0.00032 3.69702 r12 3.54932 0.00002 0.00003 0.00016 0.00019 3.54951 r13 3.56704 0.00011 -0.00004 0.00039 0.00035 3.56739 r14 3.55637 -0.00004 0.00006 -0.00003 0.00002 3.55639 r15 2.82498 0.00001 0.00001 0.00004 0.00005 2.82503 r16 2.01674 -0.00010 -0.00003 -0.00019 -0.00022 2.01651 r17 2.01957 -0.00001 -0.00001 0.00001 0.00000 2.01957 r18 2.02116 0.00000 0.00001 -0.00001 0.00000 2.02115 r19 2.01311 0.00017 0.00006 0.00021 0.00027 2.01337 r20 2.07654 -0.00010 -0.00001 -0.00031 -0.00032 2.07622 r21 2.05703 0.00000 0.00002 -0.00001 0.00001 2.05704 r22 2.05138 0.00002 0.00001 0.00000 0.00001 2.05139 r23 2.05717 0.00000 -0.00001 0.00002 0.00001 2.05718 r24 2.05709 0.00001 0.00002 0.00003 0.00005 2.05714 r25 2.05694 0.00001 0.00001 0.00001 0.00001 2.05695 r26 2.04784 -0.00002 -0.00002 -0.00008 -0.00010 2.04774 r27 2.05684 0.00000 -0.00001 -0.00001 -0.00002 2.05682 r28 2.05473 0.00000 -0.00003 0.00002 -0.00001 2.05472 r29 2.05571 0.00005 0.00006 0.00003 0.00009 2.05580 r30 2.05770 -0.00001 0.00000 0.00001 0.00001 2.05771 r31 2.05085 0.00001 0.00001 0.00005 0.00006 2.05091 r32 2.05336 0.00001 0.00000 -0.00005 -0.00006 2.05330 r33 2.05716 -0.00001 -0.00001 -0.00010 -0.00012 2.05705 r34 2.05670 0.00001 0.00004 0.00005 0.00008 2.05678 r35 2.05221 0.00001 -0.00001 0.00019 0.00018 2.05238 r36 2.05523 0.00000 -0.00003 -0.00010 -0.00013 2.05510 r37 2.05462 0.00009 0.00004 0.00012 0.00017 2.05479 r38 2.05638 -0.00006 -0.00005 -0.00003 -0.00008 2.05630 r39 2.03980 0.00001 0.00000 0.00005 0.00004 2.03984 r40 2.03918 0.00001 0.00002 -0.00001 0.00000 2.03918 r41 2.03666 -0.00003 -0.00002 -0.00004 -0.00006 2.03659 a1 2.11937 -0.00141 0.00004 0.00010 0.00014 2.11951 a2 2.08377 -0.00058 0.00002 0.00013 0.00015 2.08392 a3 2.12099 -0.00003 -0.00003 -0.00018 -0.00021 2.12078 a4 2.11271 -0.00178 -0.00008 -0.00042 -0.00050 2.11220 a5 2.11897 0.00123 0.00051 0.00131 0.00183 2.12079 a6 2.05435 -0.00046 -0.00068 -0.00157 -0.00225 2.05210 a7 1.90280 0.00015 0.00023 0.00008 0.00031 1.90312 a8 1.88889 0.00009 0.00053 0.00114 0.00167 1.89056 a9 1.95659 -0.00032 -0.00044 -0.00123 -0.00167 1.95492 a10 1.90616 -0.00002 0.00056 0.00037 0.00092 1.90708 a11 1.93391 -0.00006 -0.00067 0.00080 0.00014 1.93404 a12 1.92262 -0.00013 -0.00002 -0.00191 -0.00193 1.92069 a13 1.89842 -0.00030 -0.00005 0.00002 -0.00003 1.89840 a14 2.11173 0.00010 0.00011 -0.00020 -0.00009 2.11164 a15 2.06825 -0.00015 -0.00011 -0.00017 -0.00028 2.06797 a16 2.12449 0.00000 -0.00003 0.00003 0.00000 2.12449 a17 2.03606 0.00000 -0.00001 0.00005 0.00005 2.03610 a18 2.06420 0.00017 0.00008 0.00032 0.00040 2.06461 a19 1.84753 -0.00031 -0.00022 -0.00104 -0.00126 1.84627 a20 1.90151 -0.00001 -0.00030 0.00007 -0.00023 1.90128 a21 2.00718 -0.00006 0.00008 -0.00033 -0.00024 2.00694 a22 1.93748 0.00004 0.00021 0.00021 0.00042 1.93790 a23 1.90116 -0.00002 -0.00014 -0.00033 -0.00046 1.90070 a24 1.95098 0.00000 -0.00004 0.00016 0.00012 1.95110 a25 1.98698 0.00001 0.00016 0.00009 0.00025 1.98723 a26 1.91214 0.00001 0.00023 0.00035 0.00058 1.91272 a27 1.95517 -0.00003 0.00010 0.00001 0.00011 1.95528 a28 1.98413 -0.00017 -0.00050 -0.00045 -0.00096 1.98318 a29 1.89032 -0.00001 -0.00001 -0.00020 -0.00021 1.89011 a30 1.98010 0.00001 -0.00019 0.00009 -0.00010 1.98000 a31 1.96288 -0.00003 0.00018 0.00003 0.00021 1.96308 a32 1.89052 0.00004 0.00015 0.00133 0.00148 1.89200 a33 1.97094 0.00006 -0.00024 -0.00056 -0.00080 1.97015 a34 1.97783 -0.00002 -0.00006 -0.00058 -0.00064 1.97720 a35 1.95985 0.00012 0.00000 0.00162 0.00162 1.96147 a36 1.95338 -0.00002 0.00034 0.00034 0.00067 1.95405 a37 1.92257 -0.00017 -0.00026 -0.00196 -0.00221 1.92036 a38 1.90389 0.00003 0.00006 0.00012 0.00018 1.90407 a39 1.90304 0.00002 0.00001 -0.00001 0.00001 1.90305 a40 1.89936 -0.00004 -0.00006 -0.00014 -0.00020 1.89916 d1 -0.00569 0.00119 -0.00007 0.00038 0.00031 -0.00539 d2 0.00947 0.00060 0.00031 -0.00019 0.00012 0.00960 d3 -0.02545 0.00106 0.00011 0.00085 0.00097 -0.02448 d4 3.04180 0.00026 -0.00130 0.00013 -0.00117 3.04062 d6 5.57400 0.00009 0.00109 -0.00396 -0.00287 5.57113 d7 3.55785 0.00012 0.00091 -0.00438 -0.00347 3.55438 d8 1.42726 -0.00019 0.00046 -0.00499 -0.00452 1.42274 d10 3.29628 0.00020 -0.00136 0.00805 0.00669 3.30297 d11 1.22049 0.00039 -0.00126 0.00843 0.00717 1.22766 d12 5.40771 -0.00005 -0.00175 0.00708 0.00533 5.41304 d13 3.13052 -0.00004 0.00029 -0.00136 -0.00107 3.12945 d14 3.15061 -0.00004 -0.00038 -0.00043 -0.00081 3.14980 d15 3.12363 -0.00002 -0.00015 0.00054 0.00039 3.12402 d16 3.15925 0.00002 0.00047 -0.00031 0.00016 3.15941 d17 3.16701 -0.00010 0.00038 -0.00038 -0.00001 3.16701 d18 7.10364 -0.00012 0.00048 -0.00007 0.00041 7.10405 d19 3.34839 -0.00009 -0.00164 -0.00158 -0.00322 3.34518 d20 1.25485 -0.00003 -0.00133 -0.00133 -0.00266 1.25220 d21 5.39917 -0.00010 -0.00168 -0.00133 -0.00301 5.39616 d22 2.90781 0.00004 0.00023 -0.00113 -0.00090 2.90691 d23 0.85005 0.00005 0.00038 -0.00097 -0.00059 0.84946 d24 4.99368 0.00001 0.00022 -0.00132 -0.00110 4.99258 d25 3.09256 0.00000 0.00153 -0.00378 -0.00225 3.09031 d26 1.02187 0.00002 0.00130 -0.00405 -0.00276 1.01911 d27 5.17846 0.00004 0.00148 -0.00382 -0.00234 5.17612 d28 3.14281 0.00003 0.00103 0.00056 0.00159 3.14441 d29 1.07047 0.00008 0.00124 0.00068 0.00192 1.07239 d30 5.20557 0.00007 0.00119 0.00042 0.00162 5.20718 d31 2.81501 -0.00007 0.00429 -0.00731 -0.00302 2.81199 d32 0.75622 0.00007 0.00449 -0.00763 -0.00314 0.75308 d33 4.87525 0.00011 0.00475 -0.00639 -0.00164 4.87361 d34 1.10333 0.00004 -0.00291 0.00783 0.00492 1.10825 d35 -1.01686 -0.00004 -0.00320 0.00629 0.00310 -1.01377 d36 3.18530 0.00007 -0.00292 0.00777 0.00485 3.19015 d37 -1.94835 0.00001 -0.00516 0.01280 0.00764 -1.94071 d38 2.22576 -0.00001 -0.00526 0.01281 0.00756 2.23332 d39 0.14182 0.00002 -0.00529 0.01320 0.00791 0.14973 d5 9.08934 0.00025 0.00016 0.00027 0.00043 9.08977 d9 5.23599 -0.02685 0.00000 0.00000 0.00000 5.23599 Item Value Threshold Converged? Maximum Force 0.001778 0.002500 YES RMS Force 0.000311 0.001667 YES Maximum Displacement 0.007909 0.010000 YES RMS Displacement 0.002078 0.006667 YES Predicted change in Energy=-7.063554D-06 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! r1 1.3629 -DE/DX = -0.0003 ! ! r2 1.3444 -DE/DX = -0.0001 ! ! r3 1.3456 -DE/DX = 0.0002 ! ! r4 1.3623 -DE/DX = 0.0003 ! ! r5 1.4058 -DE/DX = -0.0002 ! ! r6 1.506 -DE/DX = 0.0 ! ! r7 1.9322 -DE/DX = -0.0001 ! ! r8 1.8896 -DE/DX = 0.0 ! ! r9 1.8812 -DE/DX = 0.0 ! ! r10 1.885 -DE/DX = -0.0001 ! ! r11 1.9565 -DE/DX = -0.0001 ! ! r12 1.8782 -DE/DX = 0.0 ! ! r13 1.8876 -DE/DX = 0.0001 ! ! r14 1.882 -DE/DX = 0.0 ! ! r15 1.4949 -DE/DX = 0.0 ! ! r16 1.0672 -DE/DX = -0.0001 ! ! r17 1.0687 -DE/DX = 0.0 ! ! r18 1.0696 -DE/DX = 0.0 ! ! r19 1.0653 -DE/DX = 0.0002 ! ! r20 1.0989 -DE/DX = -0.0001 ! ! r21 1.0885 -DE/DX = 0.0 ! ! r22 1.0855 -DE/DX = 0.0 ! ! r23 1.0886 -DE/DX = 0.0 ! ! r24 1.0886 -DE/DX = 0.0 ! ! r25 1.0885 -DE/DX = 0.0 ! ! r26 1.0837 -DE/DX = 0.0 ! ! r27 1.0884 -DE/DX = 0.0 ! ! r28 1.0873 -DE/DX = 0.0 ! ! r29 1.0878 -DE/DX = 0.0 ! ! r30 1.0889 -DE/DX = 0.0 ! ! r31 1.0853 -DE/DX = 0.0 ! ! r32 1.0866 -DE/DX = 0.0 ! ! r33 1.0886 -DE/DX = 0.0 ! ! r34 1.0884 -DE/DX = 0.0 ! ! r35 1.086 -DE/DX = 0.0 ! ! r36 1.0876 -DE/DX = 0.0 ! ! r37 1.0873 -DE/DX = 0.0001 ! ! r38 1.0882 -DE/DX = -0.0001 ! ! r39 1.0794 -DE/DX = 0.0 ! ! r40 1.0791 -DE/DX = 0.0 ! ! r41 1.0778 -DE/DX = 0.0 ! ! a1 121.4309 -DE/DX = -0.0014 ! ! a2 119.3911 -DE/DX = -0.0006 ! ! a3 121.5241 -DE/DX = 0.0 ! ! a4 121.0493 -DE/DX = -0.0018 ! ! a5 121.408 -DE/DX = 0.0012 ! ! a6 117.7057 -DE/DX = -0.0005 ! ! a7 109.0226 -DE/DX = 0.0001 ! ! a8 108.2254 -DE/DX = 0.0001 ! ! a9 112.1044 -DE/DX = -0.0003 ! ! a10 109.2148 -DE/DX = 0.0 ! ! a11 110.8047 -DE/DX = -0.0001 ! ! a12 110.1578 -DE/DX = -0.0001 ! ! a13 108.7716 -DE/DX = -0.0003 ! ! a14 120.9931 -DE/DX = 0.0001 ! ! a15 118.5022 -DE/DX = -0.0001 ! ! a16 121.7242 -DE/DX = 0.0 ! ! a17 116.6574 -DE/DX = 0.0 ! ! a18 118.2701 -DE/DX = 0.0002 ! ! a19 105.8557 -DE/DX = -0.0003 ! ! a20 108.9486 -DE/DX = 0.0 ! ! a21 115.003 -DE/DX = -0.0001 ! ! a22 111.0097 -DE/DX = 0.0 ! ! a23 108.9286 -DE/DX = 0.0 ! ! a24 111.7826 -DE/DX = 0.0 ! ! a25 113.8458 -DE/DX = 0.0 ! ! a26 109.5576 -DE/DX = 0.0 ! ! a27 112.0228 -DE/DX = 0.0 ! ! a28 113.6825 -DE/DX = -0.0002 ! ! a29 108.3073 -DE/DX = 0.0 ! ! a30 113.4515 -DE/DX = 0.0 ! ! a31 112.4645 -DE/DX = 0.0 ! ! a32 108.3188 -DE/DX = 0.0 ! ! a33 112.9268 -DE/DX = 0.0001 ! ! a34 113.3215 -DE/DX = 0.0 ! ! a35 112.291 -DE/DX = 0.0001 ! ! a36 111.9201 -DE/DX = 0.0 ! ! a37 110.1551 -DE/DX = -0.0002 ! ! a38 109.0848 -DE/DX = 0.0 ! ! a39 109.0361 -DE/DX = 0.0 ! ! a40 108.8256 -DE/DX = 0.0 ! ! d1 -0.3262 -DE/DX = 0.0012 ! ! d2 0.5427 -DE/DX = 0.0006 ! ! d3 -1.4581 -DE/DX = 0.0011 ! ! d4 174.2821 -DE/DX = 0.0003 ! ! d6 319.3669 -DE/DX = 0.0001 ! ! d7 203.8496 -DE/DX = 0.0001 ! ! d8 81.7759 -DE/DX = -0.0002 ! ! d10 188.8628 -DE/DX = 0.0002 ! ! d11 69.929 -DE/DX = 0.0004 ! ! d12 309.839 -DE/DX = -0.0001 ! ! d13 179.3658 -DE/DX = 0.0 ! ! d14 180.5167 -DE/DX = 0.0 ! ! d15 178.9707 -DE/DX = 0.0 ! ! d16 181.0117 -DE/DX = 0.0 ! ! d17 181.4564 -DE/DX = -0.0001 ! ! d18 407.0084 -DE/DX = -0.0001 ! ! d19 191.8488 -DE/DX = -0.0001 ! ! d20 71.8978 -DE/DX = 0.0 ! ! d21 309.3497 -DE/DX = -0.0001 ! ! d22 166.6053 -DE/DX = 0.0 ! ! d23 48.7043 -DE/DX = 0.0001 ! ! d24 286.1167 -DE/DX = 0.0 ! ! d25 177.1906 -DE/DX = 0.0 ! ! d26 58.5487 -DE/DX = 0.0 ! ! d27 296.7039 -DE/DX = 0.0 ! ! d28 180.0699 -DE/DX = 0.0 ! ! d29 61.3334 -DE/DX = 0.0001 ! ! d30 298.257 -DE/DX = 0.0001 ! ! d31 161.2884 -DE/DX = -0.0001 ! ! d32 43.3282 -DE/DX = 0.0001 ! ! d33 279.3311 -DE/DX = 0.0001 ! ! d34 63.2162 -DE/DX = 0.0 ! ! d35 -58.262 -DE/DX = 0.0 ! ! d36 182.5045 -DE/DX = 0.0001 ! ! d37 -111.632 -DE/DX = 0.0 ! ! d38 127.5267 -DE/DX = 0.0 ! ! d39 8.1258 -DE/DX = 0.0 ! ! d5 520.781 -DE/DX = 0.0003 ! ! d9 300.0 -DE/DX = -0.0268 ! ------------------------------------------------------------------------ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.362909( 1) 3 3 N 2 1.344450( 2) 1 121.431( 42) 4 4 C 3 1.345566( 3) 2 119.391( 43) 1 -0.326( 82) 0 5 5 C 4 1.362268( 4) 3 121.524( 44) 2 0.543( 83) 0 6 6 C 1 1.405800( 5) 2 121.049( 45) 3 -1.458( 84) 0 7 7 C 6 1.505988( 6) 1 121.408( 46) 2 174.282( 85) 0 8 8 Si 7 1.932194( 7) 6 117.706( 47) 1 520.781( 86) 0 9 9 C 8 1.889564( 8) 7 109.023( 48) 6 319.367( 87) 0 10 10 C 8 1.881179( 9) 7 108.225( 49) 6 203.850( 88) 0 11 11 C 8 1.884955( 10) 7 112.104( 50) 6 81.776( 89) 0 12 12 Si 7 1.956549( 11) 6 109.215( 51) 1 315.000( 90) 0 13 13 C 12 1.878219( 12) 7 110.805( 52) 6 188.863( 91) 0 14 14 C 12 1.887596( 13) 7 110.158( 53) 6 69.929( 92) 0 15 15 C 12 1.881951( 14) 7 108.772( 54) 6 309.839( 93) 0 16 16 C 3 1.494915( 15) 2 120.993( 55) 1 179.366( 94) 0 17 17 H 1 1.067211( 16) 2 118.502( 56) 3 180.517( 95) 0 18 18 H 2 1.068710( 17) 1 121.724( 57) 6 178.971( 96) 0 19 19 H 4 1.069550( 18) 3 116.657( 58) 2 181.012( 97) 0 20 20 H 5 1.065289( 19) 4 118.270( 59) 3 181.456( 98) 0 21 21 H 7 1.098860( 20) 6 105.856( 60) 1 407.008( 99) 0 22 22 H 9 1.088532( 21) 8 108.949( 61) 7 191.849(100) 0 23 23 H 9 1.085544( 22) 8 115.003( 62) 7 71.898(101) 0 24 24 H 9 1.088607( 23) 8 111.010( 63) 7 309.350(102) 0 25 25 H 10 1.088564( 24) 8 108.929( 64) 7 166.605(103) 0 26 26 H 10 1.088485( 25) 8 111.783( 65) 7 48.704(104) 0 27 27 H 10 1.083669( 26) 8 113.846( 66) 7 286.117(105) 0 28 28 H 11 1.088433( 27) 8 109.558( 67) 7 177.191(106) 0 29 29 H 11 1.087319( 28) 8 112.023( 68) 7 58.549(107) 0 30 30 H 11 1.087833( 29) 8 113.682( 69) 7 296.704(108) 0 31 31 H 13 1.088888( 30) 12 108.307( 70) 7 180.070(109) 0 32 32 H 13 1.085263( 31) 12 113.452( 71) 7 61.333(110) 0 33 33 H 13 1.086590( 32) 12 112.465( 72) 7 298.257(111) 0 34 34 H 14 1.088604( 33) 12 108.319( 73) 7 161.288(112) 0 35 35 H 14 1.088357( 34) 12 112.927( 74) 7 43.328(113) 0 36 36 H 14 1.085982( 35) 12 113.322( 75) 7 279.331(114) 0 37 37 H 15 1.087581( 36) 12 112.291( 76) 7 63.216(115) 0 38 38 H 15 1.087260( 37) 12 111.920( 77) 7 -58.262(116) 0 39 39 H 15 1.088190( 38) 12 110.155( 78) 7 182.504(117) 0 40 40 H 16 1.079415( 39) 3 109.085( 79) 2 -111.632(118) 0 41 41 H 16 1.079089( 40) 3 109.036( 80) 2 127.527(119) 0 42 42 H 16 1.077752( 41) 3 108.826( 81) 2 8.126(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.362909 3 7 0 1.147178 0.000000 2.063999 4 6 0 2.321995 -0.006674 1.408020 5 6 0 2.377808 -0.002452 0.046903 6 6 0 1.203993 0.030647 -0.725077 7 6 0 1.219974 -0.097047 -2.225557 8 14 0 2.796798 0.511067 -3.162147 9 6 0 3.398109 2.120408 -2.375448 10 6 0 2.306742 0.928941 -4.929649 11 6 0 4.172138 -0.777831 -3.146810 12 14 0 0.024501 -1.550439 -2.760888 13 6 0 0.211184 -1.927856 -4.591302 14 6 0 -1.772886 -1.058356 -2.460428 15 6 0 0.437299 -3.079603 -1.744525 16 6 0 1.135798 0.014185 3.558804 17 1 0 -0.937826 0.008457 -0.509265 18 1 0 -0.909008 -0.006803 1.924869 19 1 0 3.206848 -0.023262 2.008601 20 1 0 3.335408 -0.031975 -0.418901 21 1 0 0.445234 0.589846 -2.593592 22 1 0 4.148215 2.571489 -3.022572 23 1 0 3.851753 2.010533 -1.395376 24 1 0 2.584703 2.838168 -2.284593 25 1 0 3.114085 1.490298 -5.396605 26 1 0 1.420849 1.560423 -4.964632 27 1 0 2.121121 0.059943 -5.549911 28 1 0 5.018884 -0.414045 -3.725918 29 1 0 3.856981 -1.715756 -3.597626 30 1 0 4.545211 -1.006903 -2.150957 31 1 0 -0.470470 -2.738303 -4.844682 32 1 0 1.209470 -2.253459 -4.865536 33 1 0 -0.051806 -1.080684 -5.218847 34 1 0 -2.410202 -1.711010 -3.054506 35 1 0 -1.991250 -0.038906 -2.772773 36 1 0 -2.084368 -1.177915 -1.426968 37 1 0 0.262653 -2.928111 -0.681801 38 1 0 1.473189 -3.384245 -1.872036 39 1 0 -0.185762 -3.915859 -2.055376 40 1 0 1.514616 0.963574 3.905638 41 1 0 1.749781 -0.794960 3.923142 42 1 0 0.122508 -0.120938 3.900174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362909 0.000000 3 N 2.361379 1.344450 0.000000 4 C 2.715552 2.322443 1.345566 0.000000 5 C 2.378272 2.717692 2.362866 1.362268 0.000000 6 C 1.405800 2.410441 2.789824 2.408615 1.405308 7 C 2.539854 3.791417 4.291272 3.798091 2.552175 8 Si 4.252345 5.344100 5.504093 4.623842 3.276775 9 C 4.656826 5.478923 5.410316 4.471815 3.378659 10 C 5.521361 6.766112 7.149730 6.406376 5.063458 11 C 5.283386 6.192683 6.075190 4.976363 3.744413 12 Si 3.166538 4.405697 5.190742 5.004147 3.977186 13 C 4.984103 6.262097 6.991834 6.643668 5.469404 14 C 3.212001 4.345245 5.487927 5.730530 4.962852 15 C 3.566308 4.396741 4.949014 4.788895 4.055076 16 C 3.735682 2.472284 1.494915 2.456292 3.725093 17 H 1.067211 2.093949 3.311948 3.781883 3.361974 18 H 2.128724 1.068710 2.060899 3.272081 3.785490 19 H 3.784031 3.271289 2.060545 1.069550 2.129789 20 H 3.361762 3.781642 3.309708 2.089326 1.065289 21 H 2.696826 4.024929 4.746978 4.459929 3.325338 22 H 5.740748 6.561455 6.441427 5.441705 4.379634 23 H 4.563477 5.146492 4.829518 3.777342 2.881803 24 H 4.467130 5.295296 5.388129 4.668783 3.680734 25 H 6.406391 7.590095 7.858137 7.012221 5.692291 26 H 5.394562 6.670196 7.204962 6.624088 5.336087 27 H 5.941739 7.231171 7.676183 6.961148 5.603044 28 H 6.264431 7.159385 6.977441 5.813474 4.623728 29 H 5.546443 6.513603 6.506985 5.507598 4.290216 30 H 5.128295 5.832671 5.506935 4.313869 3.246097 31 H 5.584854 6.801017 7.605588 7.372648 6.286904 32 H 5.496756 6.733084 7.287003 6.755979 5.528480 33 H 5.329815 6.670088 7.459577 7.120659 5.898621 34 H 4.250487 5.315091 6.463870 6.724031 5.955077 35 H 3.413922 4.590257 5.765902 6.007009 5.200055 36 H 2.787169 3.676341 4.900737 5.368891 4.844071 37 H 3.017893 3.581014 4.110431 4.140415 3.682984 38 H 4.138589 4.907981 5.201132 4.784060 3.992140 39 H 4.426402 5.201263 5.837802 5.793590 5.128959 40 H 4.298435 3.112556 2.110715 2.798453 4.070399 41 H 4.368608 3.201326 2.109858 2.697158 4.005960 42 H 3.903972 2.543098 2.106208 3.325903 4.466332 6 7 8 9 10 6 C 0.000000 7 C 1.505988 0.000000 8 Si 2.950786 1.932194 0.000000 9 C 3.450359 3.111888 1.889564 0.000000 10 C 4.438627 3.089632 1.881179 3.022353 0.000000 11 C 3.915138 3.166614 1.884955 3.097404 3.093749 12 Si 2.834706 1.956549 3.477994 5.000492 4.007427 13 C 4.446245 3.156940 3.830957 5.608471 3.559092 14 C 3.613748 3.152220 4.882367 6.070499 5.166213 15 C 3.361658 3.120836 4.524356 6.017024 5.450528 16 C 4.284455 5.786042 6.940965 6.691007 8.617523 17 H 2.152778 2.759147 4.608450 5.171394 5.560063 18 H 3.389453 4.665485 6.314976 6.447404 7.628963 19 H 3.389297 4.677735 5.214431 4.883830 7.060892 20 H 2.154204 2.782678 2.847875 2.909426 4.725289 21 H 2.092789 1.098860 2.420602 3.333119 3.006220 22 H 4.516947 4.041152 2.468026 1.088532 3.118642 23 H 3.373408 3.472370 2.546136 1.085544 4.005993 24 H 3.495801 3.237508 2.496094 1.088607 3.273947 25 H 5.253780 4.020306 2.460155 3.099209 1.088564 26 H 4.512324 3.207817 2.498667 3.305604 1.088485 27 H 4.911314 3.447904 2.522195 3.994175 1.083669 28 H 4.874032 4.096741 2.472112 3.297595 3.257037 29 H 4.282500 3.384760 2.504471 4.052215 3.342447 30 H 3.778013 3.448275 2.526596 3.338610 4.059478 31 H 5.238516 4.085787 4.905544 6.683569 4.600957 32 H 4.728696 3.408770 3.614380 5.488296 3.366866 33 H 4.796462 3.397757 3.857231 5.498529 3.112070 34 H 4.639182 4.058351 5.662336 6.991235 5.721456 35 H 3.795718 3.258035 4.835234 5.819425 4.905260 36 H 3.573036 3.567169 5.448787 6.468084 5.999122 37 H 3.105196 3.363714 4.939833 6.179569 6.090924 38 H 3.612405 3.315836 4.311587 5.853200 5.352325 39 H 4.390446 4.072884 5.451447 7.027311 6.160041 40 H 4.733958 6.229228 7.197384 6.658668 8.870792 41 H 4.752415 6.210819 7.280334 7.133624 9.036257 42 H 4.752424 6.223310 7.578102 7.425405 9.156358 11 12 13 14 15 11 C 0.000000 12 Si 4.236596 0.000000 13 C 4.370157 1.878219 0.000000 14 C 5.991086 1.887596 3.038615 0.000000 15 C 4.605820 1.881951 3.079251 3.079428 0.000000 16 C 7.403506 6.604660 8.429155 6.770667 6.179379 17 H 5.804017 2.902763 4.661819 2.375385 3.599021 18 H 7.220419 5.021013 6.885184 4.591610 4.971831 19 H 5.299002 5.933602 7.494011 6.770627 5.576520 20 H 2.949221 4.330444 5.546537 5.596066 4.409575 21 H 4.008292 2.187652 3.222491 2.766650 3.766408 22 H 3.351710 5.836419 6.181039 6.967871 6.880345 23 H 3.308344 5.403055 6.243284 6.495304 6.139209 24 H 4.042131 5.103074 5.802542 5.848281 6.318468 25 H 3.365332 5.073323 4.556218 6.244937 6.433262 26 H 4.042462 4.060016 3.710897 4.830008 5.732914 27 H 3.268551 3.842888 2.918585 5.094976 5.212769 28 H 1.088433 5.212153 5.114147 6.938641 5.658802 29 H 1.087319 3.926241 3.784735 5.781072 4.121685 30 H 1.087833 4.593938 5.058382 6.325881 4.619114 31 H 5.317896 2.449125 1.088888 3.194241 3.248308 32 H 3.729463 2.515538 1.085263 4.013385 3.319559 33 H 4.714526 2.503608 1.086590 3.251382 4.038046 34 H 6.648799 2.457594 3.046379 1.088604 3.420140 35 H 6.218783 2.519549 3.424309 1.088357 4.025045 36 H 6.500906 2.522983 3.980575 1.085982 3.174281 37 H 5.097454 2.505455 4.035759 3.286780 1.087581 38 H 3.962672 2.500320 3.332886 4.036455 1.087260 39 H 5.479939 2.477332 3.246635 3.293685 1.088190 40 H 7.735110 7.278961 9.069580 7.444640 7.030806 41 H 7.473441 6.944321 8.726195 7.295788 6.250172 42 H 8.154201 6.813430 8.682049 6.702875 6.380864 16 17 18 19 20 16 C 0.000000 17 H 4.566084 0.000000 18 H 2.617520 2.434353 0.000000 19 H 2.587233 4.849636 4.116740 0.000000 20 H 4.545607 4.274380 4.848603 2.430920 0.000000 21 H 6.217736 2.568129 4.754624 5.402092 3.670020 22 H 7.676521 6.225244 7.529958 5.738607 3.770648 23 H 5.992138 5.266267 6.144796 4.017373 2.322058 24 H 6.649774 4.854613 6.165991 5.196765 3.504581 25 H 9.289342 6.519196 8.487082 7.558872 5.209974 26 H 8.667241 5.274679 7.439735 7.370470 5.183140 27 H 9.161967 5.896433 8.065883 7.636546 5.273538 28 H 8.266130 6.782902 8.199826 6.026682 3.730473 29 H 7.849332 5.958276 7.492204 5.892113 3.634756 30 H 6.728156 5.812899 6.881937 4.478917 2.326828 31 H 8.987483 5.153538 7.313018 8.237816 6.434008 32 H 8.724513 5.357633 7.459558 7.497804 5.406215 33 H 8.925037 4.914410 7.274661 7.998311 5.967620 34 H 7.699758 3.406275 5.472850 7.748212 6.540459 35 H 7.061878 2.497082 4.820802 7.062720 5.823577 36 H 6.053799 1.887913 3.740025 6.413526 5.630572 37 H 5.234713 3.177161 4.086755 4.934035 4.230667 38 H 6.415386 4.379562 5.612350 5.418591 4.100875 39 H 6.979311 4.284427 5.625492 6.570999 5.491925 40 H 1.079415 5.139853 3.277046 2.726947 4.796669 41 H 1.079089 5.245468 3.418105 2.526663 4.685050 42 H 1.077752 4.536982 2.231341 3.619494 5.383776 21 22 23 24 25 21 H 0.000000 22 H 4.221731 0.000000 23 H 3.880522 1.746519 0.000000 24 H 3.118936 1.749372 1.755307 0.000000 25 H 3.973721 2.806142 4.101784 3.432436 0.000000 26 H 2.741473 3.497482 4.341829 3.189012 1.748875 27 H 3.439363 4.099320 4.905104 4.312279 1.747969 28 H 4.817493 3.188444 3.559803 4.310400 3.169539 29 H 4.238385 4.335433 4.328413 4.907237 3.750600 30 H 4.422142 3.704350 3.186959 4.318104 4.338013 31 H 4.120982 7.269541 7.289085 6.854573 5.570880 32 H 3.718893 5.942463 6.099614 5.871729 4.233828 33 H 3.151140 5.983492 6.277923 5.560434 4.082206 34 H 3.695929 7.832857 7.470922 6.799769 6.800848 35 H 2.522675 6.676047 6.343352 5.427267 5.940320 36 H 3.299223 7.446414 6.738303 6.218092 7.064084 37 H 4.008030 7.128984 6.146628 6.419567 7.062745 38 H 4.167821 6.629500 5.915100 6.334359 6.235085 39 H 4.581398 7.861585 7.201336 7.303760 7.160958 40 H 6.597215 7.584282 5.887196 6.555772 9.453436 41 H 6.788767 8.082599 6.369907 7.241042 9.692337 42 H 6.540517 8.448662 6.818599 7.284920 9.898268 26 27 28 29 30 26 H 0.000000 27 H 1.756238 0.000000 28 H 4.287050 3.456681 0.000000 29 H 4.305438 3.158755 1.749551 0.000000 30 H 4.926415 4.308974 1.748241 1.751851 0.000000 31 H 4.697927 3.878642 6.065213 4.618179 5.950710 32 H 3.821020 2.579012 4.381074 2.984298 4.477723 33 H 3.034597 2.476337 5.327771 4.279052 5.527201 34 H 5.387745 5.467742 7.571276 6.290674 7.049108 35 H 4.359417 4.963251 7.084575 6.139546 6.636942 36 H 5.683318 6.018063 7.504989 6.348280 6.671186 37 H 6.311180 6.006735 6.181335 4.784457 4.918309 38 H 5.832378 5.080257 4.983063 3.382895 3.894467 39 H 6.405828 5.774122 6.491668 4.854148 5.554571 40 H 8.890822 9.517972 8.509898 8.304484 7.053342 41 H 9.200465 9.518796 8.327079 7.864484 6.689845 42 H 9.115781 9.660812 9.067397 8.526825 7.547279 31 32 33 34 35 31 H 0.000000 32 H 1.748630 0.000000 33 H 1.750137 1.758137 0.000000 34 H 2.832423 4.083638 3.262470 0.000000 35 H 3.727241 4.419107 3.290900 1.746661 0.000000 36 H 4.089040 4.881589 4.303383 1.743342 1.765561 37 H 4.231203 4.342264 4.908835 3.775609 4.218976 38 H 3.609941 3.210805 4.339717 4.390749 4.899486 39 H 3.041041 3.550668 4.250143 3.287515 4.336498 40 H 9.706315 9.347508 9.480975 8.426221 7.609024 41 H 9.250991 8.925246 9.322195 8.175095 7.707283 42 H 9.147390 9.086628 9.171044 7.570372 7.000210 36 37 38 39 40 36 H 0.000000 37 H 3.021087 0.000000 38 H 4.209773 1.757872 0.000000 39 H 3.390566 1.750265 1.751669 0.000000 40 H 6.780512 6.144691 7.230959 7.888843 0.000000 41 H 6.593256 5.288420 6.353345 7.016339 1.774274 42 H 5.862247 5.375348 6.766973 7.068595 1.764698 41 42 41 H 0.000000 42 H 1.761491 0.000000 Interatomic angles: C1-C2-N3=121.4309 C2-N3-C4=119.3911 N3-C4-C5=121.5241 C2-C1-C6=121.0493 C1-C6-C7=121.408 C6-C7-Si8=117.7057 C7-Si8-C9=109.0226 C7-Si8-C10=108.2254 C9-Si8-C10=106.5522 C7-Si8-C11=112.1044 C9-Si8-C11=110.2916 C10-Si8-C11=110.4635 C6-C7-Si12=109.2148 Si8-C7-Si12=126.8554 C7-Si12-C13=110.8047 C7-Si12-C14=110.1578 C13-Si12-C14=107.5869 C7-Si12-C15=108.7716 C13-Si12-C15=109.9521 C14-Si12-C15=109.5557 C2-N3-C16=120.9931 C4-N3-C16=119.615 C2-C1-H17=118.5022 C6-C1-H17=120.4188 C1-C2-H18=121.7242 N3-C2-H18=116.8436 N3-C4-H19=116.6574 C5-C4-H19=121.8168 C4-C5-H20=118.2701 C6-C7-H21=105.8557 Si8-C7-H21=102.491 Si12-C7-H21= 86.6702 Si8-C9-H22=108.9486 Si8-C9-H23=115.003 H22-C9-H23=106.9001 Si8-C9-H24=111.0097 H22-C9-H24=106.9349 H23-C9-H24=107.6762 Si8-C10-H25=108.9286 Si8-C10-H26=111.7826 H25-C10-H26=106.8974 Si8-C10-H27=113.8458 H25-C10-H27=107.16 H26-C10-H27=107.9037 Si8-C11-H28=109.5576 Si8-C11-H29=112.0228 H28-C11-H29=107.0495 Si8-C11-H30=113.6825 H28-C11-H30=106.897 H29-C11-H30=107.2964 Si12-C13-H31=108.3073 Si12-C13-H32=113.4515 H31-C13-H32=107.0817 Si12-C13-H33=112.4645 H31-C13-H33=107.1208 H32-C13-H33=108.0962 Si12-C14-H34=108.3188 Si12-C14-H35=112.9268 H34-C14-H35=106.7082 Si12-C14-H36=113.3215 H34-C14-H36=106.5834 H35-C14-H36=108.5834 Si12-C15-H37=112.291 Si12-C15-H38=111.9201 H37-C15-H38=107.8557 Si12-C15-H39=110.1551 H37-C15-H39=107.1114 H38-C15-H39=107.2588 N3-C16-H40=109.0848 N3-C16-H41=109.0361 H40-C16-H41=110.5695 N3-C16-H42=108.8256 H40-C16-H42=109.7827 H41-C16-H42=109.5115 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.672202 0.812768 -0.845825 2 6 0 3.023756 0.726207 -0.693075 3 7 0 3.587384 -0.271671 0.009853 4 6 0 2.801688 -1.202641 0.581277 5 6 0 1.445755 -1.164910 0.455594 6 6 0 0.816823 -0.158683 -0.297295 7 6 0 -0.680468 -0.006106 -0.350601 8 14 0 -1.754550 -1.593054 -0.102971 9 6 0 -0.949131 -3.032014 -1.025547 10 6 0 -3.426622 -1.304448 -0.915200 11 6 0 -1.972635 -2.024778 1.718871 12 14 0 -1.159308 1.824487 0.147118 13 6 0 -3.017996 1.994150 0.357360 14 6 0 -0.626307 3.027192 -1.206555 15 6 0 -0.288344 2.261863 1.757045 16 6 0 5.071870 -0.364988 0.159398 17 1 0 1.275277 1.619809 -1.420345 18 1 0 3.684929 1.449697 -1.119165 19 1 0 3.294771 -1.966966 1.143960 20 1 0 0.872234 -1.914816 0.949107 21 1 0 -0.916313 0.281549 -1.384586 22 1 0 -1.650504 -3.863538 -1.064858 23 1 0 -0.035710 -3.410541 -0.577457 24 1 0 -0.723666 -2.758426 -2.054809 25 1 0 -3.949436 -2.255916 -0.994852 26 1 0 -3.322684 -0.914954 -1.926284 27 1 0 -4.071320 -0.630609 -0.363254 28 1 0 -2.622760 -2.892697 1.812356 29 1 0 -2.438473 -1.215964 2.276615 30 1 0 -1.041301 -2.271485 2.223979 31 1 0 -3.238527 3.024556 0.631780 32 1 0 -3.423554 1.361871 1.140649 33 1 0 -3.560516 1.784435 -0.560446 34 1 0 -1.180542 3.955198 -1.077378 35 1 0 -0.851283 2.665177 -2.207980 36 1 0 0.427277 3.286475 -1.160851 37 1 0 0.794436 2.255795 1.655150 38 1 0 -0.551489 1.577433 2.559818 39 1 0 -0.574102 3.261487 2.078371 40 1 0 5.427960 -1.226438 -0.384882 41 1 0 5.315333 -0.451260 1.207117 42 1 0 5.518740 0.530080 -0.241484 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5342022 0.3132195 0.2329929 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1419.6602894583 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65602308 A.U. after 16 cycles Convg = 0.6026D-08 -V/T = 2.0050 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001258236 0.013252760 0.002698994 2 6 0.000167800 0.000014172 -0.001044314 3 7 0.000135115 -0.000086778 0.000741221 4 6 -0.000216715 0.000024318 -0.000487980 5 6 0.000281050 0.000472514 -0.000405730 6 6 0.003383617 -0.019734048 -0.000773225 7 6 -0.020455650 0.015005921 -0.000682632 8 14 -0.001266328 -0.005860397 -0.001813133 9 6 -0.000939419 -0.000159843 0.000621327 10 6 -0.000068683 0.000431221 0.000292496 11 6 0.000006202 0.000621134 0.000254600 12 14 0.017235408 -0.019282361 -0.002166808 13 6 -0.001216944 0.001659341 0.000091053 14 6 -0.000747040 0.000201224 -0.000840966 15 6 -0.002594104 -0.000931271 0.000153274 16 6 0.000107412 0.000020152 -0.000149617 17 1 0.003430707 0.002238423 0.003929209 18 1 -0.000017291 0.000059243 0.000024061 19 1 0.000020688 -0.000053693 -0.000054004 20 1 0.000152354 -0.000180790 -0.000090223 21 1 0.005348867 0.015083293 0.003200583 22 1 -0.000035653 -0.000338951 -0.000141138 23 1 -0.000013215 -0.000008117 -0.000032197 24 1 0.000108113 0.000137803 0.000019989 25 1 -0.000086242 -0.000072555 -0.000108405 26 1 0.000027310 0.000172722 -0.000194889 27 1 0.000029183 -0.000951226 0.000090983 28 1 0.000212050 -0.000042873 0.000017535 29 1 -0.000879581 -0.000142262 -0.000155024 30 1 -0.000116126 -0.000045055 0.000031148 31 1 -0.000047334 0.000017469 -0.000134804 32 1 0.001040490 0.000294004 0.000775499 33 1 0.000023561 -0.000220971 -0.000433519 34 1 0.000560308 0.000105581 -0.000207105 35 1 -0.000690294 0.000194772 0.000196179 36 1 -0.002276665 -0.001864337 -0.002863435 37 1 0.000296091 -0.000450498 -0.000150269 38 1 0.000317233 0.000888350 -0.000585028 39 1 0.000039756 -0.000450126 0.000297738 40 1 -0.000005136 0.000010235 0.000053769 41 1 -0.000012885 -0.000012971 0.000041071 42 1 0.000020226 -0.000015527 -0.000016280 ------------------------------------------------------------------- Cartesian Forces: Max 0.020455650 RMS 0.004256547 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.001388( 1) 3 N 2 0.000220( 2) 1 -0.002718( 42) 4 C 3 0.000712( 3) 2 -0.001092( 43) 1 0.000954( 82) 0 5 C 4 0.000514( 4) 3 0.001030( 44) 2 0.000664( 83) 0 6 C 1 -0.000043( 5) 2 -0.007971( 45) 3 -0.003418( 84) 0 7 C 6 0.004046( 6) 1 0.028485( 46) 2 -0.003968( 85) 0 8 Si 7 -0.003895( 7) 6 0.013509( 47) 1 0.015060( 86) 0 9 C 8 -0.000400( 8) 7 -0.002554( 48) 6 0.000010( 87) 0 10 C 8 -0.000143( 9) 7 -0.001031( 49) 6 -0.002598( 88) 0 11 C 8 -0.000833( 10) 7 -0.002414( 50) 6 0.001056( 89) 0 12 Si 7 0.009047( 11) 6 0.042574( 51) 1 -0.080858( 90) 0 13 C 12 -0.000662( 12) 7 -0.004968( 52) 6 -0.002023( 91) 0 14 C 12 0.002056( 13) 7 0.017294( 53) 6 0.011313( 92) 0 15 C 12 0.000187( 14) 7 0.005250( 54) 6 0.000170( 93) 0 16 C 3 -0.000072( 15) 2 0.000192( 55) 1 0.000044( 94) 0 17 H 1 -0.004872( 16) 2 -0.003682( 56) 3 0.004022( 95) 0 18 H 2 0.000027( 17) 1 0.000023( 57) 6 -0.000102( 96) 0 19 H 4 -0.000012( 18) 3 0.000114( 58) 2 0.000098( 97) 0 20 H 5 0.000181( 19) 4 0.000023( 59) 3 0.000312( 98) 0 21 H 7 0.004585( 20) 6 -0.012226( 60) 1 0.028993( 99) 0 22 H 9 -0.000081( 21) 8 -0.000723( 61) 7 -0.000150( 100) 0 23 H 9 -0.000034( 22) 8 -0.000023( 62) 7 0.000006( 101) 0 24 H 9 0.000012( 23) 8 0.000344( 63) 7 -0.000106( 102) 0 25 H 10 -0.000055( 24) 8 0.000274( 64) 7 0.000118( 103) 0 26 H 10 0.000084( 25) 8 0.000406( 65) 7 0.000287( 104) 0 27 H 10 0.000706( 26) 8 -0.001320( 66) 7 -0.000030( 105) 0 28 H 11 0.000141( 27) 8 0.000299( 67) 7 0.000151( 106) 0 29 H 11 0.000442( 28) 8 -0.001577( 68) 7 -0.000349( 107) 0 30 H 11 -0.000002( 29) 8 -0.000119( 69) 7 0.000216( 108) 0 31 H 13 0.000048( 30) 12 0.000234( 70) 7 0.000144( 109) 0 32 H 13 0.000673( 31) 12 -0.002189( 71) 7 -0.000794( 110) 0 33 H 13 0.000072( 32) 12 0.000981( 72) 7 -0.000116( 111) 0 34 H 14 -0.000278( 33) 12 -0.000978( 73) 7 -0.000495( 112) 0 35 H 14 0.000265( 34) 12 0.001421( 74) 7 -0.000143( 113) 0 36 H 14 -0.001867( 35) 12 0.004392( 75) 7 -0.005589( 114) 0 37 H 15 -0.000257( 36) 12 0.000994( 76) 7 -0.000219( 115) 0 38 H 15 0.000122( 37) 12 -0.002245( 77) 7 0.000290( 116) 0 39 H 15 0.000238( 38) 12 0.000993( 78) 7 -0.000107( 117) 0 40 H 16 0.000024( 39) 3 0.000099( 79) 2 0.000015( 118) 0 41 H 16 0.000016( 40) 3 0.000077( 80) 2 -0.000035( 119) 0 42 H 16 -0.000022( 41) 3 -0.000020( 81) 2 0.000035( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.080858473 RMS 0.009764906 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 130 on scan point 17 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00121 0.00221 0.00350 0.00681 0.00728 Eigenvalues --- 0.00952 0.01470 0.02094 0.03604 0.04162 Eigenvalues --- 0.04915 0.07135 0.07683 0.07763 0.07857 Eigenvalues --- 0.08052 0.08191 0.08238 0.08309 0.08516 Eigenvalues --- 0.09081 0.09159 0.09278 0.09383 0.09822 Eigenvalues --- 0.10428 0.11002 0.13064 0.13229 0.15884 Eigenvalues --- 0.17129 0.17775 0.17899 0.18325 0.18720 Eigenvalues --- 0.18874 0.19491 0.19711 0.19923 0.20161 Eigenvalues --- 0.20598 0.21170 0.21766 0.22072 0.22688 Eigenvalues --- 0.23157 0.24399 0.26493 0.28250 0.28740 Eigenvalues --- 0.29927 0.30165 0.30252 0.30678 0.31194 Eigenvalues --- 0.31515 0.31711 0.31973 0.32361 0.32572 Eigenvalues --- 0.33067 0.33146 0.33327 0.33694 0.33888 Eigenvalues --- 0.34047 0.34178 0.34360 0.35081 0.35139 Eigenvalues --- 0.35261 0.36010 0.36311 0.36415 0.37615 Eigenvalues --- 0.38104 0.38349 0.38377 0.38406 0.38440 Eigenvalues --- 0.38468 0.38504 0.38528 0.38586 0.38620 Eigenvalues --- 0.38676 0.38799 0.39018 0.39246 0.39289 Eigenvalues --- 0.39486 0.39700 0.40004 0.40346 0.40639 Eigenvalues --- 0.40816 0.41167 0.41247 0.41311 0.41611 Eigenvalues --- 0.42820 0.43867 0.45231 0.47254 0.48519 Eigenvalues --- 0.49441 0.50113 0.51850 0.54777 0.56335 Eigenvalues --- 0.60019 0.61906 0.68123 0.76276 0.83506 Eigenvalues --- 0.98651 2.14284 3.47630 24.156561000.00000 RFO step: Lambda=-1.37975976D-02. Linear search not attempted -- first point. Maximum step size ( 0.109) exceeded in Quadratic search. -- Step size scaled by 0.313 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57553 -0.00139 0.00000 0.00047 0.00047 2.57599 r2 2.54064 0.00022 0.00000 -0.00062 -0.00062 2.54002 r3 2.54275 0.00071 0.00000 -0.00033 -0.00033 2.54242 r4 2.57431 0.00051 0.00000 -0.00019 -0.00019 2.57413 r5 2.65658 -0.00004 0.00000 -0.00073 -0.00073 2.65584 r6 2.84591 0.00405 0.00000 0.00544 0.00544 2.85135 r7 3.65132 -0.00389 0.00000 -0.00008 -0.00008 3.65124 r8 3.57076 -0.00040 0.00000 0.00101 0.00101 3.57177 r9 3.55491 -0.00014 0.00000 0.00008 0.00008 3.55500 r10 3.56205 -0.00083 0.00000 -0.00049 -0.00049 3.56156 r11 3.69734 0.00905 0.00000 0.00214 0.00214 3.69948 r12 3.54932 -0.00066 0.00000 0.00024 0.00024 3.54956 r13 3.56704 0.00206 0.00000 0.00236 0.00236 3.56940 r14 3.55637 0.00019 0.00000 0.00000 0.00000 3.55637 r15 2.82498 -0.00007 0.00000 0.00005 0.00005 2.82503 r16 2.01674 -0.00487 0.00000 -0.00209 -0.00209 2.01465 r17 2.01957 0.00003 0.00000 0.00003 0.00003 2.01959 r18 2.02116 -0.00001 0.00000 -0.00003 -0.00003 2.02113 r19 2.01311 0.00018 0.00000 0.00019 0.00019 2.01330 r20 2.07654 0.00459 0.00000 0.00188 0.00188 2.07842 r21 2.05703 -0.00008 0.00000 0.00001 0.00001 2.05704 r22 2.05138 -0.00003 0.00000 -0.00032 -0.00032 2.05106 r23 2.05717 0.00001 0.00000 0.00013 0.00013 2.05730 r24 2.05709 -0.00005 0.00000 0.00005 0.00005 2.05713 r25 2.05694 0.00008 0.00000 0.00008 0.00008 2.05702 r26 2.04784 0.00071 0.00000 -0.00050 -0.00050 2.04733 r27 2.05684 0.00014 0.00000 -0.00003 -0.00003 2.05681 r28 2.05473 0.00044 0.00000 0.00025 0.00025 2.05498 r29 2.05571 0.00000 0.00000 0.00001 0.00001 2.05572 r30 2.05770 0.00005 0.00000 0.00012 0.00012 2.05782 r31 2.05085 0.00067 0.00000 0.00011 0.00011 2.05096 r32 2.05336 0.00007 0.00000 -0.00040 -0.00040 2.05296 r33 2.05716 -0.00028 0.00000 -0.00009 -0.00009 2.05708 r34 2.05670 0.00026 0.00000 0.00006 0.00006 2.05676 r35 2.05221 -0.00187 0.00000 0.00013 0.00013 2.05233 r36 2.05523 -0.00026 0.00000 -0.00058 -0.00058 2.05465 r37 2.05462 0.00012 0.00000 0.00061 0.00061 2.05523 r38 2.05638 0.00024 0.00000 0.00002 0.00002 2.05640 r39 2.03980 0.00002 0.00000 0.00000 0.00000 2.03980 r40 2.03918 0.00002 0.00000 0.00002 0.00002 2.03920 r41 2.03666 -0.00002 0.00000 -0.00004 -0.00004 2.03661 a1 2.11937 -0.00272 0.00000 0.00112 0.00112 2.12049 a2 2.08377 -0.00109 0.00000 -0.00068 -0.00068 2.08309 a3 2.12099 0.00103 0.00000 -0.00081 -0.00081 2.12019 a4 2.11271 -0.00797 0.00000 0.00043 0.00043 2.11314 a5 2.11897 0.02849 0.00000 0.01299 0.01299 2.13196 a6 2.05435 0.01351 0.00000 -0.00222 -0.00222 2.05213 a7 1.90280 -0.00255 0.00000 0.00079 0.00079 1.90359 a8 1.88889 -0.00103 0.00000 0.00597 0.00597 1.89486 a9 1.95659 -0.00241 0.00000 -0.00466 -0.00466 1.95193 a10 1.90616 0.04257 0.00000 0.01738 0.01738 1.92354 a11 1.93391 -0.00497 0.00000 0.00175 0.00175 1.93566 a12 1.92262 0.01729 0.00000 0.00384 0.00384 1.92646 a13 1.89842 0.00525 0.00000 -0.00210 -0.00210 1.89632 a14 2.11173 0.00019 0.00000 0.00014 0.00014 2.11187 a15 2.06825 -0.00368 0.00000 -0.00322 -0.00322 2.06504 a16 2.12449 0.00002 0.00000 -0.00083 -0.00083 2.12366 a17 2.03606 0.00011 0.00000 0.00043 0.00043 2.03649 a18 2.06420 0.00002 0.00000 -0.00094 -0.00094 2.06326 a19 1.84753 -0.01223 0.00000 -0.00933 -0.00933 1.83820 a20 1.90151 -0.00072 0.00000 -0.00143 -0.00143 1.90008 a21 2.00718 -0.00002 0.00000 0.00268 0.00268 2.00987 a22 1.93748 0.00034 0.00000 -0.00039 -0.00039 1.93710 a23 1.90116 0.00027 0.00000 -0.00193 -0.00193 1.89923 a24 1.95098 0.00041 0.00000 0.00084 0.00084 1.95181 a25 1.98698 -0.00132 0.00000 0.00102 0.00102 1.98800 a26 1.91214 0.00030 0.00000 0.00185 0.00185 1.91399 a27 1.95517 -0.00158 0.00000 -0.00188 -0.00188 1.95328 a28 1.98413 -0.00012 0.00000 -0.00046 -0.00046 1.98367 a29 1.89032 0.00023 0.00000 -0.00246 -0.00246 1.88786 a30 1.98010 -0.00219 0.00000 0.00064 0.00064 1.98074 a31 1.96288 0.00098 0.00000 0.00135 0.00135 1.96422 a32 1.89052 -0.00098 0.00000 -0.00052 -0.00052 1.89000 a33 1.97094 0.00142 0.00000 -0.00039 -0.00039 1.97055 a34 1.97783 0.00439 0.00000 0.00379 0.00379 1.98163 a35 1.95985 0.00099 0.00000 0.00463 0.00463 1.96447 a36 1.95338 -0.00225 0.00000 -0.00330 -0.00330 1.95007 a37 1.92257 0.00099 0.00000 -0.00143 -0.00143 1.92114 a38 1.90389 0.00010 0.00000 0.00000 0.00000 1.90389 a39 1.90304 0.00008 0.00000 0.00004 0.00004 1.90308 a40 1.89936 -0.00002 0.00000 -0.00023 -0.00023 1.89914 d1 -0.00569 0.00095 0.00000 0.00103 0.00103 -0.00466 d2 0.00947 0.00066 0.00000 0.00069 0.00069 0.01016 d3 -0.02545 -0.00342 0.00000 -0.00090 -0.00090 -0.02635 d4 3.04180 -0.00397 0.00000 -0.00539 -0.00539 3.03641 d6 5.57400 0.00001 0.00000 -0.01324 -0.01324 5.56076 d7 3.55785 -0.00260 0.00000 -0.01048 -0.01048 3.54736 d8 1.42726 0.00106 0.00000 -0.01367 -0.01367 1.41359 d10 3.29628 -0.00202 0.00000 0.02455 0.02455 3.32083 d11 1.22049 0.01131 0.00000 0.03062 0.03062 1.25111 d12 5.40771 0.00017 0.00000 0.02129 0.02129 5.42900 d13 3.13052 0.00004 0.00000 0.00001 0.00001 3.13053 d14 3.15061 0.00402 0.00000 0.00209 0.00209 3.15270 d15 3.12363 -0.00010 0.00000 -0.00104 -0.00104 3.12259 d16 3.15925 0.00010 0.00000 0.00093 0.00093 3.16018 d17 3.16701 0.00031 0.00000 0.00008 0.00008 3.16709 d18 7.10364 0.02899 0.00000 0.06026 0.06026 7.16390 d19 3.34839 -0.00015 0.00000 0.00272 0.00272 3.35111 d20 1.25485 0.00001 0.00000 0.00255 0.00255 1.25740 d21 5.39917 -0.00011 0.00000 0.00111 0.00111 5.40028 d22 2.90781 0.00012 0.00000 -0.00600 -0.00600 2.90181 d23 0.85005 0.00029 0.00000 -0.00475 -0.00475 0.84530 d24 4.99368 -0.00003 0.00000 -0.00681 -0.00681 4.98687 d25 3.09256 0.00015 0.00000 -0.00207 -0.00207 3.09049 d26 1.02187 -0.00035 0.00000 -0.00250 -0.00250 1.01937 d27 5.17846 0.00022 0.00000 -0.00022 -0.00022 5.17824 d28 3.14281 0.00014 0.00000 -0.00763 -0.00763 3.13519 d29 1.07047 -0.00079 0.00000 -0.00634 -0.00634 1.06413 d30 5.20557 -0.00012 0.00000 -0.00882 -0.00882 5.19674 d31 2.81501 -0.00050 0.00000 -0.02925 -0.02925 2.78577 d32 0.75622 -0.00014 0.00000 -0.02778 -0.02778 0.72844 d33 4.87525 -0.00559 0.00000 -0.02976 -0.02976 4.84549 d34 1.10333 -0.00022 0.00000 -0.00115 -0.00115 1.10218 d35 -1.01686 0.00029 0.00000 -0.00259 -0.00259 -1.01946 d36 3.18530 -0.00011 0.00000 0.00169 0.00169 3.18700 d37 -1.94835 0.00002 0.00000 0.00057 0.00057 -1.94777 d38 2.22576 -0.00003 0.00000 0.00043 0.00043 2.22619 d39 0.14182 0.00003 0.00000 0.00046 0.00046 0.14228 d5 9.08934 0.01506 0.00000 0.04626 0.04626 9.13560 d9 5.49779 -0.08086 0.00000 0.00000 0.00000 5.49779 Item Value Threshold Converged? Maximum Force 0.042574 0.002500 NO RMS Force 0.006420 0.001667 NO Maximum Displacement 0.060263 0.010000 NO RMS Displacement 0.009956 0.006667 NO Predicted change in Energy=-3.726654D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.363155( 1) 3 3 N 2 1.344121( 2) 1 121.495( 42) 4 4 C 3 1.345392( 3) 2 119.352( 43) 1 -0.267( 82) 0 5 5 C 4 1.362170( 4) 3 121.478( 44) 2 0.582( 83) 0 6 6 C 1 1.405412( 5) 2 121.074( 45) 3 -1.510( 84) 0 7 7 C 6 1.508870( 6) 1 122.152( 46) 2 173.973( 85) 0 8 8 Si 7 1.932153( 7) 6 117.579( 47) 1 523.432( 86) 0 9 9 C 8 1.890101( 8) 7 109.068( 48) 6 318.608( 87) 0 10 10 C 8 1.881223( 9) 7 108.568( 49) 6 203.249( 88) 0 11 11 C 8 1.884696( 10) 7 111.837( 50) 6 80.993( 89) 0 12 12 Si 7 1.957683( 11) 6 110.211( 51) 1 315.000( 90) 0 13 13 C 12 1.878347( 12) 7 110.905( 52) 6 190.270( 91) 0 14 14 C 12 1.888843( 13) 7 110.378( 53) 6 71.684( 92) 0 15 15 C 12 1.881951( 14) 7 108.651( 54) 6 311.059( 93) 0 16 16 C 3 1.494943( 15) 2 121.001( 55) 1 179.366( 94) 0 17 17 H 1 1.066105( 16) 2 118.318( 56) 3 180.637( 95) 0 18 18 H 2 1.068723( 17) 1 121.677( 57) 6 178.911( 96) 0 19 19 H 4 1.069536( 18) 3 116.682( 58) 2 181.065( 97) 0 20 20 H 5 1.065390( 19) 4 118.216( 59) 3 181.461( 98) 0 21 21 H 7 1.099854( 20) 6 105.321( 60) 1 410.461( 99) 0 22 22 H 9 1.088538( 21) 8 108.867( 61) 7 192.005(100) 0 23 23 H 9 1.085376( 22) 8 115.157( 62) 7 72.044(101) 0 24 24 H 9 1.088676( 23) 8 110.987( 63) 7 309.413(102) 0 25 25 H 10 1.088588( 24) 8 108.818( 64) 7 166.261(103) 0 26 26 H 10 1.088527( 25) 8 111.831( 65) 7 48.432(104) 0 27 27 H 10 1.083402( 26) 8 113.904( 66) 7 285.727(105) 0 28 28 H 11 1.088415( 27) 8 109.664( 67) 7 177.072(106) 0 29 29 H 11 1.087450( 28) 8 111.915( 68) 7 58.406(107) 0 30 30 H 11 1.087838( 29) 8 113.656( 69) 7 296.691(108) 0 31 31 H 13 1.088950( 30) 12 108.166( 70) 7 179.633(109) 0 32 32 H 13 1.085324( 31) 12 113.488( 71) 7 60.970(110) 0 33 33 H 13 1.086380( 32) 12 112.542( 72) 7 297.751(111) 0 34 34 H 14 1.088558( 33) 12 108.289( 73) 7 159.613(112) 0 35 35 H 14 1.088388( 34) 12 112.904( 74) 7 41.737(113) 0 36 36 H 14 1.086049( 35) 12 113.539( 75) 7 277.626(114) 0 37 37 H 15 1.087275( 36) 12 112.556( 76) 7 63.150(115) 0 38 38 H 15 1.087583( 37) 12 111.731( 77) 7 -58.411(116) 0 39 39 H 15 1.088202( 38) 12 110.073( 78) 7 182.602(117) 0 40 40 H 16 1.079415( 39) 3 109.085( 79) 2 -111.599(118) 0 41 41 H 16 1.079097( 40) 3 109.038( 80) 2 127.551(119) 0 42 42 H 16 1.077729( 41) 3 108.813( 81) 2 8.152(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.363155 3 7 0 1.146109 0.000000 2.065363 4 6 0 2.321066 -0.005462 1.409982 5 6 0 2.376382 0.000805 0.048951 6 6 0 1.203322 0.031716 -0.725393 7 6 0 1.238883 -0.101513 -2.227948 8 14 0 2.856453 0.439169 -3.135884 9 6 0 3.497134 2.037534 -2.356629 10 6 0 2.430797 0.857371 -4.919958 11 6 0 4.179950 -0.900909 -3.067876 12 14 0 0.064738 -1.557531 -2.805802 13 6 0 0.325543 -1.947143 -4.624695 14 6 0 -1.746520 -1.064442 -2.596190 15 6 0 0.439554 -3.081328 -1.766911 16 6 0 1.133255 0.014178 3.560184 17 1 0 -0.938465 0.010427 -0.505721 18 1 0 -0.909485 -0.006680 1.924370 19 1 0 3.205901 -0.022994 2.010540 20 1 0 3.334346 -0.027922 -0.416383 21 1 0 0.507071 0.629433 -2.601912 22 1 0 4.274628 2.453355 -2.994995 23 1 0 3.927757 1.927761 -1.366400 24 1 0 2.707237 2.783966 -2.292469 25 1 0 3.269848 1.388564 -5.365885 26 1 0 1.567801 1.517484 -4.986147 27 1 0 2.235808 -0.009690 -5.539591 28 1 0 5.054012 -0.581402 -3.632303 29 1 0 3.837033 -1.832888 -3.511013 30 1 0 4.519506 -1.128271 -2.059709 31 1 0 -0.341790 -2.763745 -4.896067 32 1 0 1.335293 -2.269847 -4.857489 33 1 0 0.081722 -1.107562 -5.269580 34 1 0 -2.350959 -1.703598 -3.237356 35 1 0 -1.944443 -0.038831 -2.902029 36 1 0 -2.119199 -1.201615 -1.585351 37 1 0 0.226007 -2.929514 -0.711678 38 1 0 1.480325 -3.383912 -1.856772 39 1 0 -0.169223 -3.919514 -2.100105 40 1 0 1.511189 0.963784 3.907387 41 1 0 1.747227 -0.794696 3.925167 42 1 0 0.119638 -0.121422 3.900322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363155 0.000000 3 N 2.362052 1.344121 0.000000 4 C 2.715774 2.321545 1.345392 0.000000 5 C 2.376886 2.715571 2.362095 1.362170 0.000000 6 C 1.405412 2.410606 2.791522 2.410511 1.405928 7 C 2.551252 3.800153 4.295513 3.796694 2.547281 8 Si 4.264500 5.347293 5.492824 4.598830 3.250508 9 C 4.683502 5.497116 5.406744 4.443459 3.345320 10 C 5.554264 6.791272 7.154035 6.389419 5.042492 11 C 5.262650 6.157732 6.030421 4.930364 3.712217 12 Si 3.209770 4.450877 5.227190 5.027204 3.990204 13 C 5.028434 6.304895 7.015809 6.646019 5.462912 14 C 3.305083 4.456432 5.588418 5.806558 5.012967 15 C 3.579073 4.414194 4.967910 4.805590 4.067948 16 C 3.736225 2.472125 1.494943 2.456552 3.724822 17 H 1.066105 2.091298 3.309990 3.780836 3.360947 18 H 2.128476 1.068723 2.060434 3.271247 3.783408 19 H 3.784256 3.270693 2.060650 1.069536 2.129906 20 H 3.360360 3.779603 3.308811 2.088744 1.065390 21 H 2.724565 4.046612 4.752685 4.448480 3.304024 22 H 5.767269 6.579124 6.435356 5.409807 4.345566 23 H 4.583730 5.156938 4.819836 3.745277 2.850112 24 H 4.509436 5.333216 5.401693 4.651686 3.652081 25 H 6.435273 7.609205 7.852505 6.982541 5.660796 26 H 5.442648 6.713747 7.225259 6.617948 5.320369 27 H 5.973776 7.255814 7.682634 6.950097 5.590319 28 H 6.250975 7.129914 6.933479 5.764143 4.589150 29 H 5.514482 6.468370 6.457284 5.463866 4.262543 30 H 5.093263 5.780565 5.446928 4.258238 3.211579 31 H 5.632635 6.850764 7.636336 7.380053 6.283660 32 H 5.525434 6.755119 7.287927 6.736497 5.505714 33 H 5.385336 6.725069 7.494065 7.130627 5.897517 34 H 4.348531 5.440033 6.576515 6.805089 6.004377 35 H 3.493442 4.687661 5.850470 6.065404 5.232531 36 H 2.906582 3.824732 5.043196 5.488056 4.932241 37 H 3.023179 3.596952 4.140120 4.176217 3.713413 38 H 4.133985 4.900016 5.190925 4.774144 3.986353 39 H 4.449907 5.233106 5.868885 5.817392 5.144652 40 H 4.298865 3.112183 2.110738 2.798637 4.069818 41 H 4.369357 3.201288 2.109919 2.697839 4.006708 42 H 3.904045 2.542886 2.106053 3.325886 4.465522 6 7 8 9 10 6 C 0.000000 7 C 1.508870 0.000000 8 Si 2.951157 1.932153 0.000000 9 C 3.456271 3.113162 1.890101 0.000000 10 C 4.447784 3.096294 1.881223 3.016706 0.000000 11 C 3.900940 3.161391 1.884696 3.099445 3.095367 12 Si 2.854853 1.957683 3.448106 4.990750 3.987435 13 C 4.459926 3.159895 3.783722 5.575012 3.519172 14 C 3.661013 3.158396 4.872317 6.097176 5.152013 15 C 3.370334 3.119421 4.484349 5.991603 5.424031 16 C 4.286185 5.790251 6.927290 6.685100 8.620174 17 H 2.153128 2.778388 4.637130 5.216278 5.617359 18 H 3.389199 4.676134 6.323546 6.474879 7.664783 19 H 3.390965 4.673340 5.178936 4.837639 7.029056 20 H 2.154137 2.770947 2.800399 2.838513 4.677855 21 H 2.088865 1.099854 2.416800 3.314120 3.020929 22 H 4.521985 4.041219 2.467390 1.088538 3.106825 23 H 3.380595 3.477105 2.548465 1.085376 4.001800 24 H 3.506048 3.238243 2.496335 1.088676 3.269845 25 H 5.257921 4.023903 2.458689 3.086818 1.088588 26 H 4.527071 3.215120 2.499372 3.302596 1.088527 27 H 4.923845 3.459663 2.522793 3.989150 1.083402 28 H 4.863523 4.093619 2.473310 3.303035 3.257205 29 H 4.262964 3.375544 2.502899 4.053183 3.346658 30 H 3.758064 3.441660 2.526018 3.340019 4.060358 31 H 5.253236 4.087158 4.856506 6.651192 4.560733 32 H 4.731684 3.409613 3.551988 5.429677 3.314140 33 H 4.817217 3.406271 3.826770 5.481054 3.082426 34 H 4.685529 4.058638 5.631952 6.997995 5.679340 35 H 3.827682 3.254517 4.830298 5.849745 4.900810 36 H 3.646886 3.591639 5.463829 6.529177 6.005122 37 H 3.118367 3.364905 4.913659 6.170713 6.075460 38 H 3.608777 3.312132 4.259789 5.805984 5.317424 39 H 4.402946 4.071393 5.406077 6.999600 6.126199 40 H 4.735629 6.233085 7.189758 6.658439 8.875755 41 H 4.754629 6.212869 7.253361 7.109477 9.024014 42 H 4.753425 6.229671 7.570509 7.430881 9.170432 11 12 13 14 15 11 C 0.000000 12 Si 4.175501 0.000000 13 C 4.286578 1.878347 0.000000 14 C 5.947460 1.888843 3.031079 0.000000 15 C 4.520764 1.881951 3.076736 3.087791 0.000000 16 C 7.351932 6.643626 8.455260 6.881676 6.200106 17 H 5.795977 2.958933 4.732414 2.485630 3.612269 18 H 7.185020 5.072355 6.941250 4.717516 4.989882 19 H 5.244980 5.951375 7.484995 6.843467 5.592425 20 H 2.916773 4.328899 5.517807 5.625045 4.418941 21 H 4.006135 2.240545 3.280754 2.819205 3.804147 22 H 3.356391 5.817746 6.133154 6.984852 6.844611 23 H 3.310588 5.398338 6.213479 6.531698 6.117102 24 H 4.043321 5.108318 5.787499 5.893933 6.310331 25 H 3.369098 5.050369 4.510570 6.233169 6.398681 26 H 4.043725 4.058179 3.698309 4.833524 5.725862 27 H 3.268537 3.818764 2.870517 5.063106 5.186001 28 H 1.088415 5.150610 5.020808 6.895948 5.569788 29 H 1.087450 3.847513 3.685635 5.709945 4.017880 30 H 1.087838 4.537166 4.983877 6.289274 4.532788 31 H 5.220974 2.447329 1.088950 3.185958 3.240829 32 H 3.628882 2.516173 1.085324 4.007998 3.318513 33 H 4.656789 2.504588 1.086380 3.239034 4.036396 34 H 6.582234 2.458285 3.024514 1.088558 3.441992 35 H 6.186993 2.520420 3.429588 1.088388 4.028489 36 H 6.478239 2.527005 3.971169 1.086049 3.180173 37 H 5.029968 2.508725 4.035674 3.304655 1.087275 38 H 3.862649 2.498043 3.325542 4.042180 1.087583 39 H 5.381809 2.476229 3.241697 3.299304 1.088202 40 H 7.697640 7.315474 9.092617 7.551350 7.050460 41 H 7.404868 6.979873 8.743538 7.403184 6.272037 42 H 8.102438 6.858391 8.720755 6.824698 6.401634 16 17 18 19 20 16 C 0.000000 17 H 4.563291 0.000000 18 H 2.617080 2.430325 0.000000 19 H 2.588172 4.848552 4.116320 0.000000 20 H 4.545290 4.273917 4.846615 2.430325 0.000000 21 H 6.224313 2.620450 4.785238 5.383684 3.633475 22 H 7.667344 6.272218 7.558237 5.685935 3.700013 23 H 5.978483 5.300665 6.161991 3.966136 2.253744 24 H 6.663534 4.916923 6.216922 5.161741 3.437975 25 H 9.280553 6.574979 8.518295 7.510541 5.148608 26 H 8.688413 5.350402 7.497684 7.349154 5.137285 27 H 9.166356 5.951156 8.099604 7.612209 5.239692 28 H 8.213337 6.784951 8.171305 5.963976 3.688595 29 H 7.792553 5.935905 7.443645 5.844791 3.617641 30 H 6.659961 5.788001 6.826770 4.417479 2.305622 31 H 9.022238 5.227541 7.378485 8.234017 6.408296 32 H 8.724380 5.413642 7.493636 7.464405 5.361517 33 H 8.962631 4.998503 7.344886 7.996057 5.941271 34 H 7.829243 3.520632 5.621458 7.825824 6.564181 35 H 7.157879 2.599367 4.936223 7.117557 5.834738 36 H 6.207506 2.007182 3.899926 6.532707 5.699578 37 H 5.266613 3.168859 4.096467 4.973740 4.262418 38 H 6.403974 4.381487 5.604813 5.406430 4.095703 39 H 7.014930 4.310247 5.661683 6.593309 5.500401 40 H 1.079415 5.136654 3.276251 2.728334 4.796079 41 H 1.079097 5.243466 3.417934 2.527657 4.685718 42 H 1.077729 4.533231 2.230839 3.620218 5.383032 21 22 23 24 25 21 H 0.000000 22 H 4.204247 0.000000 23 H 3.861766 1.746107 0.000000 24 H 3.094916 1.749160 1.755096 0.000000 25 H 3.981051 2.786482 4.088944 3.421924 0.000000 26 H 2.756512 3.488188 4.340540 3.187192 1.748652 27 H 3.467992 4.086361 4.902237 4.309358 1.747721 28 H 4.816898 3.197397 3.563519 4.316041 3.173219 29 H 4.240063 4.339313 4.330135 4.906794 3.760319 30 H 4.413971 3.709820 3.189071 4.317881 4.338998 31 H 4.182985 7.221046 7.259325 6.844880 5.523253 32 H 3.765555 5.866618 6.043880 5.831174 4.169525 33 H 3.211623 5.952674 6.264183 5.558823 4.050193 34 H 3.743682 7.825433 7.490628 6.827620 6.759110 35 H 2.558626 6.700484 6.380312 5.475206 5.941118 36 H 3.359081 7.498461 6.812239 6.299156 7.074128 37 H 4.039565 7.111971 6.142046 6.426450 7.040768 38 H 4.196356 6.570949 5.868923 6.303798 6.188118 39 H 4.626241 7.820620 7.177339 7.297101 7.118162 40 H 6.594772 7.582763 5.880636 6.571287 9.448116 41 H 6.794770 8.051474 6.337757 7.237917 9.664815 42 H 6.556900 8.452148 6.814636 7.313522 9.902851 26 27 28 29 30 26 H 0.000000 27 H 1.756358 0.000000 28 H 4.288576 3.450634 0.000000 29 H 4.307020 3.162768 1.749847 0.000000 30 H 4.927131 4.309997 1.748661 1.751723 0.000000 31 H 4.688664 3.826610 5.956038 4.499714 5.861048 32 H 3.796642 2.526757 4.263895 2.874480 4.389758 33 H 3.029790 2.432759 5.261292 4.209634 5.477009 34 H 5.365661 5.404446 7.499927 6.195389 6.994364 35 H 4.370529 4.942882 7.057341 6.083993 6.609010 36 H 5.705513 6.001898 7.485294 6.291532 6.656034 37 H 6.312470 5.989442 6.111736 4.698763 4.847246 38 H 5.815868 5.051662 4.876250 3.270514 3.790213 39 H 6.395892 5.735936 6.385359 4.732310 5.456817 40 H 8.910933 9.524606 8.472669 8.262177 7.002349 41 H 9.208142 9.509815 8.252010 7.793709 6.604206 42 H 9.151640 9.674844 9.016655 8.466169 7.476265 31 32 33 34 35 31 H 0.000000 32 H 1.748722 0.000000 33 H 1.749804 1.758456 0.000000 34 H 2.812827 4.066193 3.225389 0.000000 35 H 3.737625 4.422435 3.294363 1.746181 0.000000 36 H 4.069431 4.876630 4.292603 1.742073 1.765289 37 H 4.225989 4.342054 4.910682 3.810862 4.226646 38 H 3.597503 3.204135 4.334181 4.405475 4.900120 39 H 3.030344 3.547977 4.244482 3.311132 4.342141 40 H 9.738008 9.344002 9.515807 8.548594 7.701609 41 H 9.276600 8.915201 9.349608 8.301985 7.798100 42 H 9.196262 9.099055 9.222852 7.717096 7.109095 36 37 38 39 40 36 H 0.000000 37 H 3.041205 0.000000 38 H 4.218135 1.758134 0.000000 39 H 3.384428 1.750439 1.751311 0.000000 40 H 6.931006 6.176181 7.220037 7.922142 0.000000 41 H 6.743934 5.326526 6.340827 7.052742 1.774340 42 H 6.022609 5.400670 6.755697 7.107325 1.764691 41 42 41 H 0.000000 42 H 1.761522 0.000000 Interatomic angles: C1-C2-N3=121.4953 C2-N3-C4=119.352 N3-C4-C5=121.4778 C2-C1-C6=121.0738 C1-C6-C7=122.1521 C6-C7-Si8=117.5786 C7-Si8-C9=109.0677 C7-Si8-C10=108.5676 C9-Si8-C10=106.2421 C7-Si8-C11=111.8373 C9-Si8-C11=110.3878 C10-Si8-C11=110.5593 C6-C7-Si12=110.2106 Si8-C7-Si12=124.8572 C7-Si12-C13=110.9052 C7-Si12-C14=110.3781 C13-Si12-C14=107.1428 C7-Si12-C15=108.6514 C13-Si12-C15=109.8132 C14-Si12-C15=109.9436 C2-N3-C16=121.0011 C4-N3-C16=119.6458 C2-C1-H17=118.3179 C6-C1-H17=120.573 C1-C2-H18=121.6768 N3-C2-H18=116.8267 N3-C4-H19=116.6821 C5-C4-H19=121.8382 C4-C5-H20=118.2161 C6-C7-H21=105.321 Si8-C7-H21=102.1981 Si12-C7-H21= 89.7052 Si8-C9-H22=108.8667 Si8-C9-H23=115.1569 H22-C9-H23=106.8752 Si8-C9-H24=110.9875 H22-C9-H24=106.9108 H23-C9-H24=107.6644 Si8-C10-H25=108.8179 Si8-C10-H26=111.8305 H25-C10-H26=106.873 Si8-C10-H27=113.9041 H25-C10-H27=107.1552 H26-C10-H27=107.9307 Si8-C11-H28=109.6637 Si8-C11-H29=111.9149 H28-C11-H29=107.0676 Si8-C11-H30=113.6559 H28-C11-H30=106.935 H29-C11-H30=107.2753 Si12-C13-H31=108.1661 Si12-C13-H32=113.488 H31-C13-H32=107.0812 Si12-C13-H33=112.5417 H31-C13-H33=107.1018 H32-C13-H33=108.1357 Si12-C14-H34=108.2892 Si12-C14-H35=112.9043 H34-C14-H35=106.6668 Si12-C14-H36=113.5389 H34-C14-H36=106.4701 H35-C14-H36=108.5517 Si12-C15-H37=112.5561 Si12-C15-H38=111.731 H37-C15-H38=107.8778 Si12-C15-H39=110.0731 H37-C15-H39=107.1478 H38-C15-H39=107.2031 N3-C16-H40=109.0847 N3-C16-H41=109.0384 H40-C16-H41=110.575 N3-C16-H42=108.8126 H40-C16-H42=109.7838 H41-C16-H42=109.5155 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.690327 0.856395 -0.848417 2 6 0 3.040518 0.778699 -0.677704 3 7 0 3.604047 -0.225690 0.015330 4 6 0 2.819167 -1.174041 0.558168 5 6 0 1.465182 -1.146378 0.411661 6 6 0 0.835633 -0.131810 -0.330602 7 6 0 -0.666756 -0.004501 -0.388087 8 14 0 -1.711650 -1.604357 -0.101952 9 6 0 -0.893265 -3.046751 -1.008719 10 6 0 -3.398249 -1.369236 -0.901390 11 6 0 -1.897603 -2.001758 1.730962 12 14 0 -1.213500 1.798794 0.142688 13 6 0 -3.074462 1.892377 0.379865 14 6 0 -0.760155 3.045922 -1.201514 15 6 0 -0.342374 2.243024 1.750649 16 6 0 5.087198 -0.307693 0.183836 17 1 0 1.298286 1.669265 -1.415977 18 1 0 3.700638 1.515567 -1.081978 19 1 0 3.310785 -1.943373 1.115257 20 1 0 0.891781 -1.910476 0.883278 21 1 0 -0.897852 0.239801 -1.435269 22 1 0 -1.583800 -3.888014 -1.027465 23 1 0 0.029686 -3.406540 -0.565151 24 1 0 -0.682548 -2.786869 -2.044708 25 1 0 -3.896579 -2.335260 -0.960449 26 1 0 -3.314720 -0.994033 -1.919789 27 1 0 -4.054806 -0.703929 -0.353613 28 1 0 -2.533276 -2.876736 1.853361 29 1 0 -2.367194 -1.187156 2.277272 30 1 0 -0.955249 -2.222756 2.227470 31 1 0 -3.327871 2.908162 0.679493 32 1 0 -3.445630 1.229422 1.154882 33 1 0 -3.621925 1.683136 -0.534861 34 1 0 -1.373726 3.934512 -1.064043 35 1 0 -0.963078 2.678772 -2.205810 36 1 0 0.273665 3.375601 -1.156457 37 1 0 0.738846 2.280985 1.642534 38 1 0 -0.574027 1.535009 2.543044 39 1 0 -0.665386 3.224662 2.091581 40 1 0 5.459061 -1.155763 -0.370807 41 1 0 5.317103 -0.410453 1.233139 42 1 0 5.530632 0.598670 -0.194810 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5374999 0.3119783 0.2327162 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1419.6141766228 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65947055 A.U. after 12 cycles Convg = 0.9726D-08 -V/T = 2.0050 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001027384 0.012663224 0.000699662 2 6 0.000100002 0.000141622 -0.000467332 3 7 -0.000133481 0.000037476 0.000396373 4 6 -0.000108331 0.000197137 -0.000353442 5 6 0.000144672 0.000105438 0.000065233 6 6 0.006252270 -0.021684679 0.000390383 7 6 -0.020405388 0.016721818 -0.001532128 8 14 -0.001075467 -0.004469205 -0.001449531 9 6 -0.000535594 0.000013190 0.000386573 10 6 -0.000090761 0.000269484 0.000235810 11 6 0.000083252 0.000500798 0.000113266 12 14 0.014568036 -0.014986159 -0.000543296 13 6 -0.000620233 0.000964531 0.000075057 14 6 0.000184630 0.000679494 -0.000018517 15 6 -0.002034027 -0.001042786 -0.000313743 16 6 0.000058733 -0.000044195 -0.000092601 17 1 0.000944351 0.000753445 0.001486742 18 1 -0.000024436 -0.000017248 -0.000035967 19 1 0.000015386 -0.000022516 -0.000023359 20 1 -0.000391486 -0.000336102 0.000526375 21 1 0.004428606 0.010869008 0.002144843 22 1 -0.000051285 -0.000240755 -0.000132515 23 1 0.000030859 0.000232925 -0.000195998 24 1 0.000093457 0.000089487 0.000015459 25 1 -0.000055898 -0.000048067 -0.000049046 26 1 0.000012180 0.000079946 -0.000134149 27 1 0.000029643 -0.000731457 0.000050836 28 1 0.000152979 -0.000071884 0.000015988 29 1 -0.000677075 -0.000119310 -0.000162363 30 1 -0.000058762 -0.000095989 -0.000085213 31 1 0.000018025 -0.000021399 -0.000117057 32 1 0.000819296 0.000222754 0.000525671 33 1 -0.000011261 -0.000159253 -0.000240766 34 1 0.000470740 0.000006437 -0.000069403 35 1 -0.000467421 0.000119643 0.000236272 36 1 -0.001093854 -0.000696110 -0.001276220 37 1 0.000204973 -0.000229514 -0.000071259 38 1 0.000229248 0.000767663 -0.000367547 39 1 0.000004642 -0.000395783 0.000328617 40 1 0.000007147 0.000006108 0.000017741 41 1 -0.000005331 -0.000004628 0.000010890 42 1 0.000014344 -0.000024588 0.000009663 ------------------------------------------------------------------- Cartesian Forces: Max 0.021684679 RMS 0.003976744 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000054( 1) 3 N 2 -0.000049( 2) 1 0.001556( 42) 4 C 3 -0.000401( 3) 2 0.000034( 43) 1 -0.001241( 82) 0 5 C 4 -0.000602( 4) 3 0.000046( 44) 2 -0.000478( 83) 0 6 C 1 0.001200( 5) 2 0.000742( 45) 3 -0.002328( 84) 0 7 C 6 0.001755( 6) 1 0.008218( 46) 2 -0.001207( 85) 0 8 Si 7 -0.002425( 7) 6 0.013258( 47) 1 0.011200( 86) 0 9 C 8 -0.000046( 8) 7 -0.000494( 48) 6 -0.001187( 87) 0 10 C 8 -0.000170( 9) 7 -0.000896( 49) 6 -0.002321( 88) 0 11 C 8 -0.000507( 10) 7 -0.001442( 50) 6 0.001644( 89) 0 12 Si 7 0.004171( 11) 6 0.020428( 51) 1 -0.064535( 90) 0 13 C 12 -0.000415( 12) 7 -0.003917( 52) 6 -0.000280( 91) 0 14 C 12 0.000772( 13) 7 0.004751( 53) 6 0.004247( 92) 0 15 C 12 0.000177( 14) 7 0.004524( 54) 6 0.000152( 93) 0 16 C 3 -0.000056( 15) 2 0.000215( 55) 1 0.000199( 94) 0 17 H 1 -0.001529( 16) 2 -0.001742( 56) 3 0.001355( 95) 0 18 H 2 0.000002( 17) 1 -0.000088( 57) 6 0.000029( 96) 0 19 H 4 0.000000( 18) 3 0.000056( 58) 2 0.000041( 97) 0 20 H 5 -0.000573( 19) 4 -0.000623( 59) 3 0.000613( 98) 0 21 H 7 0.003547( 20) 6 -0.008466( 60) 1 0.021325( 99) 0 22 H 9 -0.000051( 21) 8 -0.000563( 61) 7 -0.000046( 100) 0 23 H 9 -0.000190( 22) 8 0.000470( 62) 7 0.000131( 101) 0 24 H 9 -0.000006( 23) 8 0.000255( 63) 7 -0.000077( 102) 0 25 H 10 -0.000046( 24) 8 0.000138( 64) 7 0.000067( 103) 0 26 H 10 0.000047( 25) 8 0.000276( 65) 7 0.000125( 104) 0 27 H 10 0.000551( 26) 8 -0.000987( 66) 7 -0.000093( 105) 0 28 H 11 0.000093( 27) 8 0.000279( 67) 7 0.000080( 106) 0 29 H 11 0.000382( 28) 8 -0.001194( 68) 7 -0.000238( 107) 0 30 H 11 -0.000077( 29) 8 0.000123( 69) 7 0.000192( 108) 0 31 H 13 0.000034( 30) 12 0.000237( 70) 7 0.000003( 109) 0 32 H 13 0.000583( 31) 12 -0.001507( 71) 7 -0.000643( 110) 0 33 H 13 0.000022( 32) 12 0.000569( 72) 7 -0.000148( 111) 0 34 H 14 -0.000224( 33) 12 -0.000839( 73) 7 -0.000195( 112) 0 35 H 14 0.000131( 34) 12 0.001015( 74) 7 -0.000316( 113) 0 36 H 14 -0.000725( 35) 12 0.002272( 75) 7 -0.002349( 114) 0 37 H 15 -0.000141( 36) 12 0.000537( 76) 7 -0.000202( 115) 0 38 H 15 0.000036( 37) 12 -0.001753( 77) 7 0.000420( 116) 0 39 H 15 0.000202( 38) 12 0.000949( 78) 7 -0.000202( 117) 0 40 H 16 0.000014( 39) 3 0.000029( 79) 2 -0.000009( 118) 0 41 H 16 0.000004( 40) 3 0.000021( 80) 2 -0.000014( 119) 0 42 H 16 -0.000007( 41) 3 0.000025( 81) 2 0.000051( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.064534783 RMS 0.006863795 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 2 out of a maximum of 130 on scan point 17 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 Trust test= 9.25D-01 RLast= 1.09D-01 DXMaxT set to 1.54D-01 Maximum step size ( 0.154) exceeded in linear search. -- Step size scaled by 0.729 Quartic linear search produced a step of 1.41421. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57599 0.00005 0.00066 0.00000 0.00066 2.57665 r2 2.54002 -0.00005 -0.00088 0.00000 -0.00088 2.53914 r3 2.54242 -0.00040 -0.00047 0.00000 -0.00047 2.54196 r4 2.57413 -0.00060 -0.00026 0.00000 -0.00026 2.57387 r5 2.65584 0.00120 -0.00104 0.00000 -0.00104 2.65481 r6 2.85135 0.00175 0.00770 0.00000 0.00770 2.85905 r7 3.65124 -0.00242 -0.00011 0.00000 -0.00011 3.65113 r8 3.57177 -0.00005 0.00143 0.00000 0.00143 3.57321 r9 3.55500 -0.00017 0.00012 0.00000 0.00012 3.55511 r10 3.56156 -0.00051 -0.00069 0.00000 -0.00069 3.56087 r11 3.69948 0.00417 0.00303 0.00000 0.00303 3.70251 r12 3.54956 -0.00042 0.00034 0.00000 0.00034 3.54990 r13 3.56940 0.00077 0.00333 0.00000 0.00333 3.57273 r14 3.55637 0.00018 0.00000 0.00000 0.00000 3.55637 r15 2.82503 -0.00006 0.00008 0.00000 0.00008 2.82511 r16 2.01465 -0.00153 -0.00296 0.00000 -0.00296 2.01169 r17 2.01959 0.00000 0.00004 0.00000 0.00004 2.01963 r18 2.02113 0.00000 -0.00004 0.00000 -0.00004 2.02109 r19 2.01330 -0.00057 0.00027 0.00000 0.00027 2.01357 r20 2.07842 0.00355 0.00266 0.00000 0.00266 2.08108 r21 2.05704 -0.00005 0.00002 0.00000 0.00002 2.05705 r22 2.05106 -0.00019 -0.00045 0.00000 -0.00045 2.05061 r23 2.05730 -0.00001 0.00018 0.00000 0.00018 2.05748 r24 2.05713 -0.00005 0.00007 0.00000 0.00007 2.05720 r25 2.05702 0.00005 0.00011 0.00000 0.00011 2.05713 r26 2.04733 0.00055 -0.00071 0.00000 -0.00071 2.04662 r27 2.05681 0.00009 -0.00005 0.00000 -0.00005 2.05676 r28 2.05498 0.00038 0.00035 0.00000 0.00035 2.05533 r29 2.05572 -0.00008 0.00001 0.00000 0.00001 2.05573 r30 2.05782 0.00003 0.00017 0.00000 0.00017 2.05798 r31 2.05096 0.00058 0.00016 0.00000 0.00016 2.05113 r32 2.05296 0.00002 -0.00056 0.00000 -0.00056 2.05240 r33 2.05708 -0.00022 -0.00012 0.00000 -0.00012 2.05696 r34 2.05676 0.00013 0.00008 0.00000 0.00008 2.05684 r35 2.05233 -0.00072 0.00018 0.00000 0.00018 2.05251 r36 2.05465 -0.00014 -0.00082 0.00000 -0.00082 2.05383 r37 2.05523 0.00004 0.00086 0.00000 0.00086 2.05610 r38 2.05640 0.00020 0.00003 0.00000 0.00003 2.05644 r39 2.03980 0.00001 0.00000 0.00000 0.00000 2.03980 r40 2.03920 0.00000 0.00002 0.00000 0.00002 2.03922 r41 2.03661 -0.00001 -0.00006 0.00000 -0.00006 2.03655 a1 2.12049 0.00156 0.00159 0.00000 0.00159 2.12208 a2 2.08309 0.00003 -0.00096 0.00000 -0.00096 2.08212 a3 2.12019 0.00005 -0.00114 0.00000 -0.00114 2.11905 a4 2.11314 0.00074 0.00061 0.00000 0.00061 2.11374 a5 2.13196 0.00822 0.01837 0.00000 0.01837 2.15032 a6 2.05213 0.01326 -0.00314 0.00000 -0.00314 2.04900 a7 1.90359 -0.00049 0.00111 0.00000 0.00111 1.90470 a8 1.89486 -0.00090 0.00845 0.00000 0.00845 1.90331 a9 1.95193 -0.00144 -0.00659 0.00000 -0.00659 1.94534 a10 1.92354 0.02043 0.02458 0.00000 0.02458 1.94812 a11 1.93566 -0.00392 0.00248 0.00000 0.00248 1.93814 a12 1.92646 0.00475 0.00544 0.00000 0.00544 1.93190 a13 1.89632 0.00452 -0.00297 0.00000 -0.00297 1.89336 a14 2.11187 0.00021 0.00020 0.00000 0.00020 2.11206 a15 2.06504 -0.00174 -0.00455 0.00000 -0.00455 2.06049 a16 2.12366 -0.00009 -0.00117 0.00000 -0.00117 2.12249 a17 2.03649 0.00006 0.00061 0.00000 0.00061 2.03710 a18 2.06326 -0.00062 -0.00133 0.00000 -0.00133 2.06193 a19 1.83820 -0.00847 -0.01320 0.00000 -0.01320 1.82500 a20 1.90008 -0.00056 -0.00202 0.00000 -0.00202 1.89806 a21 2.00987 0.00047 0.00380 0.00000 0.00380 2.01366 a22 1.93710 0.00025 -0.00055 0.00000 -0.00055 1.93655 a23 1.89923 0.00014 -0.00273 0.00000 -0.00273 1.89650 a24 1.95181 0.00028 0.00118 0.00000 0.00118 1.95299 a25 1.98800 -0.00099 0.00144 0.00000 0.00144 1.98944 a26 1.91399 0.00028 0.00262 0.00000 0.00262 1.91661 a27 1.95328 -0.00119 -0.00266 0.00000 -0.00266 1.95062 a28 1.98367 0.00012 -0.00066 0.00000 -0.00066 1.98301 a29 1.88786 0.00024 -0.00348 0.00000 -0.00348 1.88437 a30 1.98074 -0.00151 0.00090 0.00000 0.00090 1.98164 a31 1.96422 0.00057 0.00190 0.00000 0.00190 1.96613 a32 1.89000 -0.00084 -0.00073 0.00000 -0.00073 1.88927 a33 1.97055 0.00101 -0.00056 0.00000 -0.00056 1.97000 a34 1.98163 0.00227 0.00537 0.00000 0.00537 1.98699 a35 1.96447 0.00054 0.00654 0.00000 0.00654 1.97102 a36 1.95007 -0.00175 -0.00467 0.00000 -0.00467 1.94541 a37 1.92114 0.00095 -0.00202 0.00000 -0.00202 1.91911 a38 1.90389 0.00003 0.00000 0.00000 0.00000 1.90388 a39 1.90308 0.00002 0.00006 0.00000 0.00006 1.90314 a40 1.89914 0.00003 -0.00032 0.00000 -0.00032 1.89882 d1 -0.00466 -0.00124 0.00146 0.00000 0.00146 -0.00319 d2 0.01016 -0.00048 0.00098 0.00000 0.00098 0.01114 d3 -0.02635 -0.00233 -0.00128 0.00000 -0.00128 -0.02763 d4 3.03641 -0.00121 -0.00762 0.00000 -0.00762 3.02879 d6 5.56076 -0.00119 -0.01873 0.00000 -0.01873 5.54203 d7 3.54736 -0.00232 -0.01482 0.00000 -0.01482 3.53254 d8 1.41359 0.00164 -0.01933 0.00000 -0.01933 1.39427 d10 3.32083 -0.00028 0.03472 0.00000 0.03472 3.35555 d11 1.25111 0.00425 0.04331 0.00000 0.04331 1.29442 d12 5.42900 0.00015 0.03010 0.00000 0.03010 5.45910 d13 3.13053 0.00020 0.00001 0.00000 0.00001 3.13054 d14 3.15270 0.00135 0.00296 0.00000 0.00296 3.15566 d15 3.12259 0.00003 -0.00147 0.00000 -0.00147 3.12111 d16 3.16018 0.00004 0.00132 0.00000 0.00132 3.16150 d17 3.16709 0.00061 0.00011 0.00000 0.00011 3.16720 d18 7.16390 0.02132 0.08522 0.00000 0.08522 7.24912 d19 3.35111 -0.00005 0.00385 0.00000 0.00385 3.35496 d20 1.25740 0.00013 0.00360 0.00000 0.00360 1.26101 d21 5.40028 -0.00008 0.00157 0.00000 0.00157 5.40184 d22 2.90181 0.00007 -0.00849 0.00000 -0.00849 2.89332 d23 0.84530 0.00012 -0.00672 0.00000 -0.00672 0.83858 d24 4.98687 -0.00009 -0.00963 0.00000 -0.00963 4.97725 d25 3.09049 0.00008 -0.00293 0.00000 -0.00293 3.08756 d26 1.01937 -0.00024 -0.00353 0.00000 -0.00353 1.01584 d27 5.17824 0.00019 -0.00031 0.00000 -0.00031 5.17792 d28 3.13519 0.00000 -0.01078 0.00000 -0.01078 3.12440 d29 1.06413 -0.00064 -0.00897 0.00000 -0.00897 1.05516 d30 5.19674 -0.00015 -0.01248 0.00000 -0.01248 5.18426 d31 2.78577 -0.00020 -0.04136 0.00000 -0.04136 2.74441 d32 0.72844 -0.00032 -0.03928 0.00000 -0.03928 0.68916 d33 4.84549 -0.00235 -0.04208 0.00000 -0.04208 4.80341 d34 1.10218 -0.00020 -0.00163 0.00000 -0.00163 1.10054 d35 -1.01946 0.00042 -0.00367 0.00000 -0.00367 -1.02313 d36 3.18700 -0.00020 0.00240 0.00000 0.00240 3.18939 d37 -1.94777 -0.00001 0.00081 0.00000 0.00081 -1.94697 d38 2.22619 -0.00001 0.00061 0.00000 0.00061 2.22680 d39 0.14228 0.00005 0.00065 0.00000 0.00065 0.14293 d5 9.13560 0.01120 0.06542 0.00000 0.06542 9.20103 d9 5.49779 -0.06453 0.00000 0.00000 0.00000 5.49779 Item Value Threshold Converged? Maximum Force 0.021325 0.002500 NO RMS Force 0.003537 0.001667 NO Maximum Displacement 0.085224 0.010000 NO RMS Displacement 0.014080 0.006667 NO Predicted change in Energy=-1.995677D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.363504( 1) 3 3 N 2 1.343655( 2) 1 121.586( 42) 4 4 C 3 1.345145( 3) 2 119.297( 43) 1 -0.183( 82) 0 5 5 C 4 1.362031( 4) 3 121.412( 44) 2 0.638( 83) 0 6 6 C 1 1.404863( 5) 2 121.109( 45) 3 -1.583( 84) 0 7 7 C 6 1.512945( 6) 1 123.204( 46) 2 173.537( 85) 0 8 8 Si 7 1.932095( 7) 6 117.399( 47) 1 527.180( 86) 0 9 9 C 8 1.890860( 8) 7 109.131( 48) 6 317.535( 87) 0 10 10 C 8 1.881284( 9) 7 109.052( 49) 6 202.400( 88) 0 11 11 C 8 1.884331( 10) 7 111.460( 50) 6 79.886( 89) 0 12 12 Si 7 1.959286( 11) 6 111.619( 51) 1 315.000( 90) 0 13 13 C 12 1.878528( 12) 7 111.047( 52) 6 192.259( 91) 0 14 14 C 12 1.890607( 13) 7 110.690( 53) 6 74.165( 92) 0 15 15 C 12 1.881951( 14) 7 108.481( 54) 6 312.783( 93) 0 16 16 C 3 1.494983( 15) 2 121.012( 55) 1 179.366( 94) 0 17 17 H 1 1.064541( 16) 2 118.057( 56) 3 180.806( 95) 0 18 18 H 2 1.068742( 17) 1 121.610( 57) 6 178.827( 96) 0 19 19 H 4 1.069517( 18) 3 116.717( 58) 2 181.140( 97) 0 20 20 H 5 1.065533( 19) 4 118.140( 59) 3 181.467( 98) 0 21 21 H 7 1.101260( 20) 6 104.565( 60) 1 415.344( 99) 0 22 22 H 9 1.088546( 21) 8 108.751( 61) 7 192.225(100) 0 23 23 H 9 1.085138( 22) 8 115.374( 62) 7 72.250(101) 0 24 24 H 9 1.088773( 23) 8 110.956( 63) 7 309.503(102) 0 25 25 H 10 1.088622( 24) 8 108.661( 64) 7 165.775(103) 0 26 26 H 10 1.088586( 25) 8 111.898( 65) 7 48.047(104) 0 27 27 H 10 1.083025( 26) 8 113.987( 66) 7 285.175(105) 0 28 28 H 11 1.088389( 27) 8 109.814( 67) 7 176.904(106) 0 29 29 H 11 1.087635( 28) 8 111.762( 68) 7 58.203(107) 0 30 30 H 11 1.087844( 29) 8 113.618( 69) 7 296.673(108) 0 31 31 H 13 1.089038( 30) 12 107.967( 70) 7 179.015(109) 0 32 32 H 13 1.085409( 31) 12 113.540( 71) 7 60.456(110) 0 33 33 H 13 1.086084( 32) 12 112.651( 72) 7 297.036(111) 0 34 34 H 14 1.088495( 33) 12 108.247( 73) 7 157.243(112) 0 35 35 H 14 1.088432( 34) 12 112.872( 74) 7 39.486(113) 0 36 36 H 14 1.086143( 35) 12 113.846( 75) 7 275.215(114) 0 37 37 H 15 1.086842( 36) 12 112.931( 76) 7 63.056(115) 0 38 38 H 15 1.088041( 37) 12 111.464( 77) 7 -58.621(116) 0 39 39 H 15 1.088219( 38) 12 109.957( 78) 7 182.739(117) 0 40 40 H 16 1.079414( 39) 3 109.085( 79) 2 -111.553(118) 0 41 41 H 16 1.079110( 40) 3 109.042( 80) 2 127.586(119) 0 42 42 H 16 1.077698( 41) 3 108.794( 81) 2 8.189(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.363504 3 7 0 1.144594 0.000000 2.067289 4 6 0 2.319749 -0.003747 1.412757 5 6 0 2.374359 0.005410 0.051852 6 6 0 1.202371 0.033227 -0.725838 7 6 0 1.265772 -0.107567 -2.230883 8 14 0 2.935447 0.336292 -3.095849 9 6 0 3.632020 1.916054 -2.324817 10 6 0 2.601092 0.751088 -4.900116 11 6 0 4.180010 -1.071593 -2.955753 12 14 0 0.124145 -1.566819 -2.868120 13 6 0 0.488442 -1.972659 -4.665743 14 6 0 -1.698940 -1.072594 -2.787522 15 6 0 0.443286 -3.083597 -1.800753 16 6 0 1.129657 0.014167 3.562130 17 1 0 -0.939340 0.013219 -0.500712 18 1 0 -0.910159 -0.006507 1.923664 19 1 0 3.204559 -0.022608 2.013276 20 1 0 3.332838 -0.022190 -0.412817 21 1 0 0.598999 0.682066 -2.611235 22 1 0 4.445600 2.280903 -2.949241 23 1 0 4.030384 1.807221 -1.321331 24 1 0 2.878147 2.701131 -2.297327 25 1 0 3.481979 1.238308 -5.314545 26 1 0 1.773505 1.449777 -5.009454 27 1 0 2.393007 -0.112820 -5.519234 28 1 0 5.088759 -0.815933 -3.497423 29 1 0 3.797524 -1.992611 -3.389782 30 1 0 4.472338 -1.294630 -1.931934 31 1 0 -0.158120 -2.797547 -4.961587 32 1 0 1.511386 -2.291251 -4.839517 33 1 0 0.273439 -1.143595 -5.333579 34 1 0 -2.251414 -1.691873 -3.491856 35 1 0 -1.870365 -0.038682 -3.081334 36 1 0 -2.155349 -1.234935 -1.815388 37 1 0 0.175405 -2.931876 -0.758426 38 1 0 1.488565 -3.383404 -1.837368 39 1 0 -0.144052 -3.924246 -2.164848 40 1 0 1.506340 0.964080 3.909853 41 1 0 1.743612 -0.794324 3.928026 42 1 0 0.115581 -0.122106 3.900524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363504 0.000000 3 N 2.363002 1.343655 0.000000 4 C 2.716088 2.320275 1.345145 0.000000 5 C 2.374931 2.712571 2.361003 1.362031 0.000000 6 C 1.404863 2.410840 2.793922 2.413191 1.406816 7 C 2.567214 3.812265 4.301224 3.794437 2.540198 8 Si 4.279512 5.349370 5.475238 4.563139 3.214393 9 C 4.718856 5.519651 5.398995 4.401949 3.298610 10 C 5.598298 6.823690 7.157531 6.364063 5.012926 11 C 5.230418 6.105471 5.965988 4.866698 3.669605 12 Si 3.270542 4.514086 5.277736 5.058634 4.007693 13 C 5.089118 6.362529 7.046676 6.646688 5.452078 14 C 3.436151 4.611710 5.727594 5.910553 5.080935 15 C 3.598303 4.440450 4.996214 4.830449 4.086949 16 C 3.736990 2.471899 1.494983 2.456917 3.724434 17 H 1.064541 2.087543 3.307202 3.779327 3.359463 18 H 2.128124 1.068742 2.059776 3.270067 3.780460 19 H 3.784572 3.269849 2.060797 1.069517 2.130070 20 H 3.358380 3.776720 3.307541 2.087920 1.065533 21 H 2.764518 4.077078 4.759356 4.429880 3.271360 22 H 5.802060 6.600428 6.423763 5.363385 4.298194 23 H 4.610418 5.168982 4.803808 3.698799 2.806167 24 H 4.567007 5.383449 5.417674 4.625246 3.611005 25 H 6.473174 7.632426 7.841444 6.939025 5.616501 26 H 5.508339 6.772131 7.251046 6.607262 5.297550 27 H 6.016739 7.287749 7.689382 6.933236 5.572372 28 H 6.228417 7.084477 6.869366 5.695342 4.543118 29 H 5.466471 6.401985 6.386560 5.404052 4.226385 30 H 5.040857 5.704190 5.361318 4.181743 3.166548 31 H 5.698123 6.917950 7.676485 7.387652 6.277307 32 H 5.563726 6.783184 7.286174 6.706494 5.472191 33 H 5.461653 6.799522 7.539202 7.141407 5.893806 34 H 4.486018 5.613004 6.730482 6.913793 6.069301 35 H 3.604772 4.822484 5.966556 6.144521 5.276029 36 H 3.076723 4.034346 5.243078 5.653604 5.054037 37 H 3.033459 3.623431 4.185677 4.229206 3.757605 38 H 4.127853 4.889666 5.178039 4.761960 3.979679 39 H 4.484085 5.279178 5.913653 5.851485 5.167044 40 H 4.299472 3.111656 2.110771 2.798895 4.068989 41 H 4.370414 3.201236 2.110004 2.698800 4.007760 42 H 3.904146 2.542586 2.105832 3.325861 4.464372 6 7 8 9 10 6 C 0.000000 7 C 1.512945 0.000000 8 Si 2.951669 1.932095 0.000000 9 C 3.464818 3.114962 1.890860 0.000000 10 C 4.460531 3.105668 1.881284 3.008674 0.000000 11 C 3.880656 3.153976 1.884331 3.102323 3.097692 12 Si 2.883069 1.959286 3.402515 4.973004 3.954360 13 C 4.478407 3.164073 3.712635 5.521241 3.454999 14 C 3.727061 3.167120 4.853614 6.129049 5.126319 15 C 3.383230 3.117411 4.425357 5.953082 5.382099 16 C 4.288627 5.795890 6.906035 6.673465 8.620776 17 H 2.153603 2.805459 4.674728 5.276881 5.695074 18 H 3.388837 4.690964 6.332590 6.509778 7.711472 19 H 3.393320 4.666797 5.128780 4.770764 6.982676 20 H 2.154053 2.754162 2.735888 2.738986 4.611861 21 H 2.083212 1.101260 2.411099 3.286940 3.041729 22 H 4.529250 4.041303 2.466489 1.088546 3.090058 23 H 3.391065 3.483787 2.551751 1.085138 3.995748 24 H 3.520727 3.239283 2.496675 1.088773 3.264037 25 H 5.263560 4.028887 2.456613 3.069254 1.088622 26 H 4.547766 3.225457 2.500369 3.298297 1.088586 27 H 4.941213 3.476196 2.523636 3.981931 1.083025 28 H 4.848378 4.089148 2.475002 3.310717 3.257544 29 H 4.235025 3.362470 2.500672 4.054528 3.352677 30 H 3.729686 3.432280 2.525200 3.342003 4.061604 31 H 5.273119 4.089035 4.782476 6.598162 4.495535 32 H 4.735087 3.410833 3.460103 5.340620 3.232176 33 H 4.845524 3.418305 3.779390 5.449235 3.032438 34 H 4.749258 4.058409 5.583350 6.999565 5.612314 35 H 3.872369 3.250134 4.820441 5.888086 4.891383 36 H 3.750951 3.625971 5.479465 6.609227 6.006959 37 H 3.138082 3.366564 4.874659 6.156638 6.049940 38 H 3.604272 3.306902 4.184899 5.737269 5.264234 39 H 4.420995 4.069275 5.338750 6.956537 6.072582 40 H 4.737986 6.238183 7.177487 6.655515 8.880281 41 H 4.757755 6.215474 7.213430 7.071795 9.003314 42 H 4.754836 6.238373 7.557182 7.434670 9.186484 11 12 13 14 15 11 C 0.000000 12 Si 4.086927 0.000000 13 C 4.166973 1.878528 0.000000 14 C 5.881357 1.890607 3.020343 0.000000 15 C 4.398329 1.881951 3.073173 3.099513 0.000000 16 C 7.277797 6.697663 8.488612 7.035630 6.231193 17 H 5.780294 3.038444 4.830089 2.643006 3.632083 18 H 7.131125 5.144468 7.017273 4.894281 5.017129 19 H 5.171376 5.975078 7.469223 6.942221 5.616146 20 H 2.878449 4.325517 5.475609 5.662275 4.432617 21 H 4.002206 2.312781 3.358689 2.896624 3.855042 22 H 3.363006 5.786754 6.057910 7.001962 6.790833 23 H 3.313804 5.388451 6.165870 6.577857 6.084178 24 H 4.044975 5.111334 5.758855 5.952396 6.295889 25 H 3.374432 5.012862 4.437626 6.210318 6.345019 26 H 4.045523 4.050376 3.671865 4.832930 5.711106 27 H 3.268648 3.780245 2.795499 5.012729 5.143348 28 H 1.088389 5.060360 4.885274 6.829546 5.440717 29 H 1.087635 3.734588 3.546618 5.605379 3.868615 30 H 1.087844 4.456154 4.879023 6.234260 4.410314 31 H 5.081502 2.444784 1.089038 3.174295 3.230230 32 H 3.486788 2.517071 1.085409 4.000251 3.317038 33 H 4.573898 2.505972 1.086084 3.221449 4.034020 34 H 6.483469 2.459261 2.993938 1.088495 3.472482 35 H 6.139196 2.521653 3.437236 1.088432 4.032912 36 H 6.439246 2.532683 3.957068 1.086143 3.189149 37 H 4.932116 2.513328 4.035495 3.329765 1.086842 38 H 3.720099 2.494810 3.315140 4.050041 1.088041 39 H 5.240293 2.474668 3.234690 3.307162 1.088219 40 H 7.643888 7.365923 9.121480 7.699136 7.079887 41 H 7.307485 7.029013 8.764519 7.551635 6.304802 42 H 8.026808 6.921113 8.771802 6.994703 6.432914 16 17 18 19 20 16 C 0.000000 17 H 4.559324 0.000000 18 H 2.616457 2.424631 0.000000 19 H 2.589501 4.846990 4.115725 0.000000 20 H 4.544836 4.273229 4.843801 2.429482 0.000000 21 H 6.232024 2.695951 4.828768 5.354588 3.578113 22 H 7.650590 6.335240 7.593523 5.610073 3.602211 23 H 5.956294 5.346963 6.182924 3.892283 2.158405 24 H 6.679089 5.002590 6.284849 5.109462 3.342843 25 H 9.264302 6.649955 8.557576 7.440688 5.063401 26 H 8.714790 5.454538 7.575680 7.316732 5.072206 27 H 9.169697 6.025445 8.143644 7.576639 5.192975 28 H 8.136389 6.782753 8.125907 5.877701 3.637042 29 H 7.711922 5.899827 7.371539 5.781483 3.600112 30 H 6.562866 5.748489 6.745084 4.334742 2.285887 31 H 9.067406 5.330113 7.467405 8.225363 6.370298 32 H 8.720570 5.490161 7.538206 7.414469 5.297358 33 H 9.011502 5.115238 7.440528 7.989015 5.901811 34 H 8.006306 3.684538 5.828145 7.928465 6.591827 35 H 7.289619 2.743923 5.096375 7.190978 5.847613 36 H 6.424113 2.182874 4.127959 6.697538 5.792939 37 H 5.315729 3.159534 4.114589 5.032091 4.307563 38 H 6.389592 4.383882 5.594879 5.391386 4.090042 39 H 7.066237 4.348040 5.714151 6.625156 5.512206 40 H 1.079414 5.132112 3.275126 2.730294 4.795237 41 H 1.079110 5.240618 3.417693 2.529067 4.686657 42 H 1.077698 4.527919 2.230130 3.621242 5.381974 21 22 23 24 25 21 H 0.000000 22 H 4.179338 0.000000 23 H 3.834609 1.745529 0.000000 24 H 3.060993 1.748855 1.754792 0.000000 25 H 3.991098 2.758664 4.070647 3.407061 0.000000 26 H 2.778543 3.474959 4.338608 3.184612 1.748337 27 H 3.508100 4.067912 4.897954 4.305156 1.747371 28 H 4.815316 3.210070 3.568820 4.323977 3.178613 29 H 4.241532 4.344766 4.332602 4.906111 3.774006 30 H 4.401310 3.717534 3.192122 4.317530 4.340350 31 H 4.266742 7.143838 7.211027 6.822951 5.446378 32 H 3.826004 5.752161 5.959905 5.766685 4.070219 33 H 3.293962 5.900778 6.238597 5.548446 3.996068 34 H 3.812602 7.805599 7.511047 6.858410 6.691783 35 H 2.615001 6.729736 6.428360 5.538016 5.938479 36 H 3.448869 7.564342 6.911012 6.407883 7.080996 37 H 4.083247 7.085711 6.134881 6.434579 7.005861 38 H 4.232995 6.485730 5.802562 6.258121 6.117572 39 H 4.687162 7.757838 7.140529 7.283327 7.051288 40 H 6.589946 7.577628 5.869154 6.590014 9.437577 41 H 6.800868 8.003409 6.289126 7.229135 9.621779 42 H 6.579012 8.452385 6.805568 7.349544 9.904588 26 27 28 29 30 26 H 0.000000 27 H 1.756521 0.000000 28 H 4.290756 3.442262 0.000000 29 H 4.309295 3.168730 1.750269 0.000000 30 H 4.928143 4.311497 1.749251 1.751533 0.000000 31 H 4.666179 3.745261 5.796577 4.331930 5.733994 32 H 3.754048 2.446392 4.095776 2.723481 4.267848 33 H 3.013442 2.364219 5.163926 4.113192 5.405992 34 H 5.326635 5.307949 7.392255 6.057270 6.913754 35 H 4.383030 4.911741 7.014746 6.003161 6.567222 36 H 5.731110 5.972031 7.448617 6.203989 6.628980 37 H 6.310630 5.960715 6.010022 4.574494 4.745664 38 H 5.788174 5.007082 4.723249 3.110560 3.643462 39 H 6.375651 5.675874 6.230543 4.557159 5.317911 40 H 8.936516 9.531714 8.418426 8.202208 6.930035 41 H 9.214957 9.494045 8.144186 7.694463 6.483470 42 H 9.198219 9.691161 8.941113 8.378786 7.373853 31 32 33 34 35 31 H 0.000000 32 H 1.748853 0.000000 33 H 1.749336 1.758898 0.000000 34 H 2.786485 4.041548 3.172923 0.000000 35 H 3.752128 4.427360 3.299900 1.745499 0.000000 36 H 4.040945 4.868891 4.276099 1.740277 1.764895 37 H 4.218512 4.341722 4.913206 3.859883 4.236939 38 H 3.579880 3.194717 4.326288 4.425613 4.900717 39 H 3.015194 3.544150 4.236411 3.344460 4.349449 40 H 9.778686 9.335346 9.560511 8.715509 7.828433 41 H 9.308851 8.897445 9.384068 8.474696 7.922308 42 H 9.261204 9.112727 9.291772 7.919224 7.259290 36 37 38 39 40 36 H 0.000000 37 H 3.070699 0.000000 38 H 4.230190 1.758517 0.000000 39 H 3.376363 1.750678 1.750769 0.000000 40 H 7.142970 6.224362 7.206350 7.970038 0.000000 41 H 6.955777 5.384351 6.325200 7.105125 1.774433 42 H 6.250373 5.440974 6.741258 7.163268 1.764681 41 42 41 H 0.000000 42 H 1.761567 0.000000 Interatomic angles: C1-C2-N3=121.5864 C2-N3-C4=119.2967 N3-C4-C5=121.4124 C2-C1-C6=121.1086 C1-C6-C7=123.2045 C6-C7-Si8=117.3988 C7-Si8-C9=109.1314 C7-Si8-C10=109.0516 C9-Si8-C10=105.8034 C7-Si8-C11=111.4596 C9-Si8-C11=110.5238 C10-Si8-C11=110.697 C6-C7-Si12=111.619 Si8-C7-Si12=121.94 C7-Si12-C13=111.0475 C7-Si12-C14=110.6896 C13-Si12-C14=106.5153 C7-Si12-C15=108.4814 C13-Si12-C15=109.6167 C14-Si12-C15=110.4893 C2-N3-C16=121.0124 C4-N3-C16=119.6893 C2-C1-H17=118.0573 C6-C1-H17=120.7903 C1-C2-H18=121.6097 N3-C2-H18=116.8027 N3-C4-H19=116.7172 C5-C4-H19=121.8684 C4-C5-H20=118.1397 C6-C7-H21=104.5649 Si8-C7-H21=101.7643 Si12-C7-H21= 93.9515 Si8-C9-H22=108.7508 Si8-C9-H23=115.3744 H22-C9-H23=106.8404 Si8-C9-H24=110.9561 H22-C9-H24=106.8764 H23-C9-H24=107.6474 Si8-C10-H25=108.6613 Si8-C10-H26=111.8982 H25-C10-H26=106.8385 Si8-C10-H27=113.9866 H25-C10-H27=107.1487 H26-C10-H27=107.9684 Si8-C11-H28=109.8136 Si8-C11-H29=111.7623 H28-C11-H29=107.0937 Si8-C11-H30=113.6184 H28-C11-H30=106.9885 H29-C11-H30=107.2447 Si12-C13-H31=107.9665 Si12-C13-H32=113.5397 H31-C13-H32=107.0804 Si12-C13-H33=112.6508 H31-C13-H33=107.0752 H32-C13-H33=108.1909 Si12-C14-H34=108.2474 Si12-C14-H35=112.8724 H34-C14-H35=106.6081 Si12-C14-H36=113.8464 H34-C14-H36=106.31 H35-C14-H36=108.5059 Si12-C15-H37=112.931 Si12-C15-H38=111.4635 H37-C15-H38=107.9104 Si12-C15-H39=109.9572 H37-C15-H39=107.1986 H38-C15-H39=107.1211 N3-C16-H40=109.0845 N3-C16-H41=109.0417 H40-C16-H41=110.5828 N3-C16-H42=108.7942 H40-C16-H42=109.7852 H41-C16-H42=109.521 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.714652 0.918107 -0.850374 2 6 0 3.062443 0.851111 -0.655145 3 7 0 3.625838 -0.163069 0.022670 4 6 0 2.842671 -1.134734 0.524598 5 6 0 1.492034 -1.119319 0.349473 6 6 0 0.861471 -0.092385 -0.376426 7 6 0 -0.647322 -0.000204 -0.440048 8 14 0 -1.651886 -1.615231 -0.100149 9 6 0 -0.815788 -3.062675 -0.984002 10 6 0 -3.356165 -1.453993 -0.880320 11 6 0 -1.794889 -1.962371 1.746401 12 14 0 -1.287952 1.759516 0.135954 13 6 0 -3.146640 1.745021 0.407866 14 6 0 -0.949270 3.061372 -1.192527 15 6 0 -0.418065 2.214904 1.741463 16 6 0 5.106564 -0.231029 0.217109 17 1 0 1.329562 1.739836 -1.406893 18 1 0 3.720698 1.605896 -1.028255 19 1 0 3.332169 -1.911793 1.072721 20 1 0 0.919250 -1.902590 0.789663 21 1 0 -0.869030 0.182570 -1.503163 22 1 0 -1.491369 -3.916152 -0.973971 23 1 0 0.119455 -3.396884 -0.546797 24 1 0 -0.624733 -2.823050 -2.028753 25 1 0 -3.819986 -2.438401 -0.910508 26 1 0 -3.300288 -1.100078 -1.908251 27 1 0 -4.028565 -0.800670 -0.338112 28 1 0 -2.410343 -2.845144 1.909252 29 1 0 -2.269760 -1.139475 2.275824 30 1 0 -0.838459 -2.148026 2.230323 31 1 0 -3.445001 2.737640 0.742071 32 1 0 -3.467781 1.042113 1.170035 33 1 0 -3.700874 1.534971 -0.502234 34 1 0 -1.642185 3.887672 -1.044485 35 1 0 -1.118798 2.690175 -2.201565 36 1 0 0.048536 3.487810 -1.145172 37 1 0 0.658043 2.314835 1.626438 38 1 0 -0.604372 1.476468 2.518532 39 1 0 -0.792277 3.168305 2.109175 40 1 0 5.499621 -1.059595 -0.352207 41 1 0 5.318242 -0.358178 1.267586 42 1 0 5.544931 0.690406 -0.129626 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5433041 0.3101330 0.2324468 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1420.0162144993 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.66167872 A.U. after 13 cycles Convg = 0.3466D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000547626 0.012275697 -0.001702868 2 6 0.000065403 0.000334240 0.000306052 3 7 -0.000490212 0.000177799 -0.000011215 4 6 0.000014863 0.000469116 -0.000174081 5 6 -0.000028241 -0.000429797 0.000763852 6 6 0.010171259 -0.024461170 0.002048039 7 6 -0.019576196 0.018830533 -0.002615892 8 14 -0.000584000 -0.002518516 -0.000977032 9 6 0.000146136 0.000283642 0.000015279 10 6 -0.000098413 0.000082075 0.000098042 11 6 0.000207183 0.000280874 -0.000087280 12 14 0.010485595 -0.009348096 0.001442440 13 6 0.000217172 -0.000049406 0.000145070 14 6 0.000799235 0.000834786 0.000805388 15 6 -0.001172735 -0.001180512 -0.000915412 16 6 -0.000005417 -0.000137937 -0.000029229 17 1 -0.001640656 -0.000679332 -0.001217807 18 1 -0.000039851 -0.000103569 -0.000111826 19 1 0.000008340 0.000016968 0.000019762 20 1 -0.001280501 -0.000612426 0.001547471 21 1 0.002726674 0.005452275 0.000433808 22 1 -0.000069430 -0.000090185 -0.000128841 23 1 0.000169832 0.000654706 -0.000525600 24 1 0.000062190 0.000024110 0.000015181 25 1 -0.000017320 0.000004966 0.000056010 26 1 -0.000027144 -0.000033674 -0.000052534 27 1 0.000137703 -0.000273243 0.000027780 28 1 0.000068055 -0.000096901 0.000009462 29 1 -0.000343644 -0.000066061 -0.000120552 30 1 0.000001620 -0.000156498 -0.000222301 31 1 0.000083139 -0.000068952 -0.000035609 32 1 0.000417560 0.000089438 0.000138893 33 1 -0.000124828 -0.000126388 0.000043022 34 1 0.000364472 -0.000113318 -0.000026396 35 1 -0.000169263 0.000033831 0.000338247 36 1 -0.000034461 0.000358405 0.000367995 37 1 0.000072709 0.000087360 0.000033771 38 1 0.000057163 0.000599869 -0.000052590 39 1 -0.000062542 -0.000315379 0.000362284 40 1 0.000024724 -0.000000149 -0.000030582 41 1 0.000006026 0.000007641 -0.000027240 42 1 0.000005429 -0.000036819 0.000047042 ------------------------------------------------------------------- Cartesian Forces: Max 0.024461170 RMS 0.003850361 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.002300( 1) 3 N 2 -0.000383( 2) 1 0.008397( 42) 4 C 3 -0.002171( 3) 2 0.001775( 43) 1 -0.004689( 82) 0 5 C 4 -0.002369( 4) 3 -0.001417( 44) 2 -0.002237( 83) 0 6 C 1 0.002757( 5) 2 0.013596( 45) 3 -0.002360( 84) 0 7 C 6 -0.000069( 6) 1 -0.016028( 46) 2 0.001372( 85) 0 8 Si 7 0.000110( 7) 6 0.012504( 47) 1 0.004393( 86) 0 9 C 8 0.000588( 8) 7 0.003092( 48) 6 -0.003551( 87) 0 10 C 8 -0.000172( 9) 7 -0.000078( 49) 6 -0.001205( 88) 0 11 C 8 -0.000047( 10) 7 0.000062( 50) 6 0.002143( 89) 0 12 Si 7 -0.000381( 11) 6 -0.004206( 51) 1 -0.044661( 90) 0 13 C 12 -0.000130( 12) 7 -0.001437( 52) 6 0.002001( 91) 0 14 C 12 -0.000571( 13) 7 -0.005839( 53) 6 -0.003103( 92) 0 15 C 12 0.000140( 14) 7 0.003481( 54) 6 0.000220( 93) 0 16 C 3 -0.000042( 15) 2 0.000255( 55) 1 0.000421( 94) 0 17 H 1 0.002012( 16) 2 0.000619( 56) 3 -0.001247( 95) 0 18 H 2 -0.000024( 17) 1 -0.000235( 57) 6 0.000178( 96) 0 19 H 4 0.000018( 18) 3 -0.000023( 58) 2 -0.000031( 97) 0 20 H 5 -0.001811( 19) 4 -0.001707( 59) 3 0.001139( 98) 0 21 H 7 0.002109( 20) 6 -0.002913( 60) 1 0.011204( 99) 0 22 H 9 -0.000008( 21) 8 -0.000328( 61) 7 0.000125( 100) 0 23 H 9 -0.000489( 22) 8 0.001373( 62) 7 0.000397( 101) 0 24 H 9 -0.000025( 23) 8 0.000128( 63) 7 -0.000023( 102) 0 25 H 10 -0.000033( 24) 8 -0.000085( 64) 7 -0.000051( 103) 0 26 H 10 0.000004( 25) 8 0.000102( 65) 7 -0.000088( 104) 0 27 H 10 0.000176( 26) 8 -0.000409( 66) 7 -0.000287( 105) 0 28 H 11 0.000029( 27) 8 0.000236( 67) 7 -0.000013( 106) 0 29 H 11 0.000225( 28) 8 -0.000597( 68) 7 -0.000084( 107) 0 30 H 11 -0.000177( 29) 8 0.000387( 69) 7 0.000161( 108) 0 31 H 13 0.000013( 30) 12 0.000132( 70) 7 -0.000182( 109) 0 32 H 13 0.000345( 31) 12 -0.000468( 71) 7 -0.000329( 110) 0 33 H 13 -0.000098( 32) 12 -0.000001( 72) 7 -0.000292( 111) 0 34 H 14 -0.000103( 33) 12 -0.000758( 73) 7 0.000005( 112) 0 35 H 14 -0.000033( 34) 12 0.000445( 74) 7 -0.000589( 113) 0 36 H 14 0.000290( 35) 12 0.000057( 75) 7 0.000797( 114) 0 37 H 15 0.000027( 36) 12 -0.000110( 76) 7 -0.000194( 115) 0 38 H 15 -0.000109( 37) 12 -0.001025( 77) 7 0.000622( 116) 0 39 H 15 0.000156( 38) 12 0.000866( 78) 7 -0.000351( 117) 0 40 H 16 -0.000001( 39) 3 -0.000066( 79) 2 -0.000044( 118) 0 41 H 16 -0.000012( 40) 3 -0.000051( 80) 2 0.000018( 119) 0 42 H 16 0.000014( 41) 3 0.000090( 81) 2 0.000073( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.044660831 RMS 0.005012315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 3 out of a maximum of 130 on scan point 17 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 2 3 Eigenvalues --- -0.00515 0.00196 0.00233 0.00573 0.00719 Eigenvalues --- 0.00775 0.01314 0.01751 0.03604 0.04162 Eigenvalues --- 0.04423 0.06648 0.07672 0.07767 0.07850 Eigenvalues --- 0.08036 0.08192 0.08233 0.08300 0.08482 Eigenvalues --- 0.08815 0.09126 0.09233 0.09399 0.09615 Eigenvalues --- 0.10421 0.10989 0.13062 0.13287 0.15834 Eigenvalues --- 0.17146 0.17776 0.17894 0.18324 0.18712 Eigenvalues --- 0.18849 0.19505 0.19710 0.19909 0.20164 Eigenvalues --- 0.20603 0.21143 0.21747 0.22011 0.22750 Eigenvalues --- 0.23251 0.24449 0.26547 0.28280 0.28945 Eigenvalues --- 0.29910 0.30180 0.30254 0.30678 0.31169 Eigenvalues --- 0.31553 0.31709 0.31948 0.32356 0.32575 Eigenvalues --- 0.33078 0.33150 0.33318 0.33695 0.33882 Eigenvalues --- 0.34048 0.34184 0.34449 0.35087 0.35139 Eigenvalues --- 0.35463 0.35981 0.36395 0.36542 0.37615 Eigenvalues --- 0.38105 0.38352 0.38379 0.38406 0.38444 Eigenvalues --- 0.38475 0.38505 0.38529 0.38586 0.38622 Eigenvalues --- 0.38673 0.38812 0.39033 0.39262 0.39289 Eigenvalues --- 0.39491 0.39750 0.40116 0.40419 0.40642 Eigenvalues --- 0.40817 0.41167 0.41247 0.41312 0.41611 Eigenvalues --- 0.42825 0.43858 0.45391 0.47258 0.48990 Eigenvalues --- 0.50007 0.50514 0.51859 0.55127 0.56422 Eigenvalues --- 0.60986 0.62398 0.68274 0.76280 0.83543 Eigenvalues --- 0.99074 2.14273 3.47766 24.156661000.00000 RFO step: Lambda=-1.29239488D-02. Quartic linear search produced a step of 0.30443. Maximum step size ( 0.154) exceeded in Quadratic search. -- Step size scaled by 0.143 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57665 0.00230 0.00020 -0.00108 -0.00088 2.57577 r2 2.53914 -0.00038 -0.00027 0.00077 0.00050 2.53964 r3 2.54196 -0.00217 -0.00014 -0.00148 -0.00162 2.54034 r4 2.57387 -0.00237 -0.00008 0.00198 0.00190 2.57577 r5 2.65481 0.00276 -0.00032 0.00253 0.00221 2.65702 r6 2.85905 -0.00007 0.00234 0.00305 0.00539 2.86445 r7 3.65113 0.00011 -0.00003 0.00165 0.00162 3.65275 r8 3.57321 0.00059 0.00044 0.00161 0.00204 3.57525 r9 3.55511 -0.00017 0.00004 0.00060 0.00064 3.55575 r10 3.56087 -0.00005 -0.00021 0.00089 0.00068 3.56155 r11 3.70251 -0.00038 0.00092 -0.00066 0.00026 3.70278 r12 3.54990 -0.00013 0.00010 0.00060 0.00071 3.55061 r13 3.57273 -0.00057 0.00101 0.00060 0.00161 3.57434 r14 3.55637 0.00014 0.00000 0.00116 0.00116 3.55753 r15 2.82511 -0.00004 0.00002 0.00012 0.00014 2.82525 r16 2.01169 0.00201 -0.00090 0.00278 0.00188 2.01357 r17 2.01963 -0.00002 0.00001 -0.00006 -0.00004 2.01959 r18 2.02109 0.00002 -0.00001 0.00005 0.00004 2.02114 r19 2.01357 -0.00181 0.00008 -0.00228 -0.00220 2.01137 r20 2.08108 0.00211 0.00081 -0.00076 0.00004 2.08113 r21 2.05705 -0.00001 0.00000 0.00022 0.00023 2.05728 r22 2.05061 -0.00049 -0.00014 -0.00046 -0.00060 2.05001 r23 2.05748 -0.00003 0.00006 0.00002 0.00008 2.05756 r24 2.05720 -0.00003 0.00002 0.00004 0.00006 2.05726 r25 2.05713 0.00000 0.00003 0.00001 0.00005 2.05718 r26 2.04662 0.00018 -0.00022 -0.00030 -0.00052 2.04610 r27 2.05676 0.00003 -0.00001 -0.00018 -0.00020 2.05656 r28 2.05533 0.00022 0.00011 -0.00007 0.00003 2.05537 r29 2.05573 -0.00018 0.00000 -0.00016 -0.00015 2.05557 r30 2.05798 0.00001 0.00005 0.00021 0.00026 2.05824 r31 2.05113 0.00035 0.00005 -0.00047 -0.00043 2.05070 r32 2.05240 -0.00010 -0.00017 -0.00023 -0.00040 2.05200 r33 2.05696 -0.00010 -0.00004 -0.00030 -0.00034 2.05662 r34 2.05684 -0.00003 0.00003 -0.00011 -0.00009 2.05675 r35 2.05251 0.00029 0.00005 0.00087 0.00092 2.05343 r36 2.05383 0.00003 -0.00025 -0.00023 -0.00048 2.05335 r37 2.05610 -0.00011 0.00026 -0.00021 0.00005 2.05615 r38 2.05644 0.00016 0.00001 -0.00001 0.00000 2.05643 r39 2.03980 0.00000 0.00000 0.00000 0.00000 2.03979 r40 2.03922 -0.00001 0.00001 -0.00003 -0.00002 2.03920 r41 2.03655 0.00001 -0.00002 0.00000 -0.00002 2.03654 a1 2.12208 0.00840 0.00048 -0.00219 -0.00170 2.12038 a2 2.08212 0.00177 -0.00029 -0.00018 -0.00047 2.08165 a3 2.11905 -0.00142 -0.00035 0.00197 0.00163 2.12067 a4 2.11374 0.01360 0.00018 0.00209 0.00227 2.11601 a5 2.15032 -0.01603 0.00559 -0.02573 -0.02014 2.13018 a6 2.04900 0.01250 -0.00096 0.01065 0.00970 2.05869 a7 1.90470 0.00309 0.00034 0.00857 0.00891 1.91361 a8 1.90331 -0.00008 0.00257 -0.00210 0.00047 1.90378 a9 1.94534 0.00006 -0.00201 -0.00167 -0.00367 1.94166 a10 1.94812 -0.00421 0.00748 -0.01957 -0.01209 1.93603 a11 1.93814 -0.00144 0.00076 0.00923 0.00999 1.94813 a12 1.93190 -0.00584 0.00166 -0.01002 -0.00836 1.92354 a13 1.89336 0.00348 -0.00090 0.00243 0.00153 1.89489 a14 2.11206 0.00026 0.00006 -0.00007 -0.00001 2.11206 a15 2.06049 0.00062 -0.00138 0.00104 -0.00035 2.06014 a16 2.12249 -0.00024 -0.00036 0.00108 0.00072 2.12321 a17 2.03710 -0.00002 0.00019 -0.00006 0.00012 2.03722 a18 2.06193 -0.00171 -0.00041 -0.00343 -0.00384 2.05809 a19 1.82500 -0.00291 -0.00402 0.00615 0.00213 1.82714 a20 1.89806 -0.00033 -0.00062 -0.00380 -0.00442 1.89364 a21 2.01366 0.00137 0.00116 0.00755 0.00870 2.02236 a22 1.93655 0.00013 -0.00017 -0.00156 -0.00173 1.93482 a23 1.89650 -0.00008 -0.00083 -0.00230 -0.00313 1.89337 a24 1.95299 0.00010 0.00036 0.00046 0.00082 1.95381 a25 1.98944 -0.00041 0.00044 0.00205 0.00249 1.99193 a26 1.91661 0.00024 0.00080 0.00083 0.00162 1.91823 a27 1.95062 -0.00060 -0.00081 -0.00037 -0.00118 1.94944 a28 1.98301 0.00039 -0.00020 0.00035 0.00015 1.98316 a29 1.88437 0.00013 -0.00106 -0.00246 -0.00352 1.88085 a30 1.98164 -0.00047 0.00027 0.00201 0.00228 1.98392 a31 1.96613 0.00000 0.00058 0.00037 0.00095 1.96708 a32 1.88927 -0.00076 -0.00022 0.00336 0.00314 1.89241 a33 1.97000 0.00044 -0.00017 0.00034 0.00017 1.97017 a34 1.98699 0.00006 0.00163 -0.00416 -0.00252 1.98447 a35 1.97102 -0.00011 0.00199 0.00217 0.00416 1.97518 a36 1.94541 -0.00102 -0.00142 -0.00060 -0.00202 1.94338 a37 1.91911 0.00087 -0.00062 -0.00159 -0.00220 1.91691 a38 1.90388 -0.00007 0.00000 -0.00028 -0.00029 1.90360 a39 1.90314 -0.00005 0.00002 -0.00020 -0.00018 1.90295 a40 1.89882 0.00009 -0.00010 0.00015 0.00006 1.89887 d1 -0.00319 -0.00469 0.00045 -0.00378 -0.00334 -0.00653 d2 0.01114 -0.00224 0.00030 0.00049 0.00079 0.01193 d3 -0.02763 -0.00236 -0.00039 0.00006 -0.00033 -0.02796 d4 3.02879 0.00137 -0.00232 0.00833 0.00601 3.03481 d6 5.54203 -0.00355 -0.00570 -0.03764 -0.04334 5.49869 d7 3.53254 -0.00120 -0.00451 -0.03344 -0.03795 3.49459 d8 1.39427 0.00214 -0.00588 -0.03077 -0.03665 1.35761 d10 3.35555 0.00200 0.01057 0.03353 0.04410 3.39966 d11 1.29442 -0.00310 0.01318 0.02416 0.03735 1.33177 d12 5.45910 0.00022 0.00916 0.02829 0.03745 5.49655 d13 3.13054 0.00042 0.00000 -0.00091 -0.00091 3.12962 d14 3.15566 -0.00125 0.00090 -0.00505 -0.00415 3.15151 d15 3.12111 0.00018 -0.00045 0.00095 0.00050 3.12162 d16 3.16150 -0.00003 0.00040 0.00150 0.00190 3.16340 d17 3.16720 0.00114 0.00003 0.00470 0.00474 3.17193 d18 7.24912 0.01120 0.02594 0.04793 0.07387 7.32300 d19 3.35496 0.00012 0.00117 0.00770 0.00887 3.36383 d20 1.26101 0.00040 0.00110 0.00699 0.00808 1.26909 d21 5.40184 -0.00002 0.00048 0.00342 0.00390 5.40574 d22 2.89332 -0.00005 -0.00258 -0.01859 -0.02117 2.87215 d23 0.83858 -0.00009 -0.00205 -0.01703 -0.01907 0.81950 d24 4.97725 -0.00029 -0.00293 -0.01900 -0.02193 4.95531 d25 3.08756 -0.00001 -0.00089 -0.00596 -0.00685 3.08071 d26 1.01584 -0.00008 -0.00107 -0.00608 -0.00715 1.00869 d27 5.17792 0.00016 -0.00010 -0.00512 -0.00521 5.17271 d28 3.12440 -0.00018 -0.00328 -0.01808 -0.02136 3.10305 d29 1.05516 -0.00033 -0.00273 -0.01690 -0.01963 1.03553 d30 5.18426 -0.00029 -0.00380 -0.01931 -0.02311 5.16116 d31 2.74441 0.00000 -0.01259 -0.04864 -0.06123 2.68318 d32 0.68916 -0.00059 -0.01196 -0.05155 -0.06351 0.62565 d33 4.80341 0.00080 -0.01281 -0.04610 -0.05891 4.74449 d34 1.10054 -0.00019 -0.00050 0.00093 0.00044 1.10098 d35 -1.02313 0.00062 -0.00112 0.00000 -0.00111 -1.02424 d36 3.18939 -0.00035 0.00073 0.00104 0.00177 3.19116 d37 -1.94697 -0.00004 0.00025 0.01818 0.01843 -1.92853 d38 2.22680 0.00002 0.00019 0.01865 0.01884 2.24564 d39 0.14293 0.00007 0.00020 0.01894 0.01914 0.16206 d5 9.20103 0.00439 0.01992 0.05749 0.07741 9.27843 d9 5.49779 -0.04466 0.00000 0.00000 0.00000 5.49779 Item Value Threshold Converged? Maximum Force 0.016028 0.002500 NO RMS Force 0.002928 0.001667 NO Maximum Displacement 0.077408 0.010000 NO RMS Displacement 0.017655 0.006667 NO Predicted change in Energy=-1.879417D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.363040( 1) 3 3 N 2 1.343920( 2) 1 121.489( 42) 4 4 C 3 1.344288( 3) 2 119.270( 43) 1 -0.374( 82) 0 5 5 C 4 1.363038( 4) 3 121.506( 44) 2 0.684( 83) 0 6 6 C 1 1.406035( 5) 2 121.239( 45) 3 -1.602( 84) 0 7 7 C 6 1.515799( 6) 1 122.050( 46) 2 173.882( 85) 0 8 8 Si 7 1.932952( 7) 6 117.954( 47) 1 531.615( 86) 0 9 9 C 8 1.891942( 8) 7 109.642( 48) 6 315.052( 87) 0 10 10 C 8 1.881622( 9) 7 109.079( 49) 6 200.225( 88) 0 11 11 C 8 1.884689( 10) 7 111.249( 50) 6 77.785( 89) 0 12 12 Si 7 1.959426( 11) 6 110.926( 51) 1 315.000( 90) 0 13 13 C 12 1.878903( 12) 7 111.620( 52) 6 194.786( 91) 0 14 14 C 12 1.891461( 13) 7 110.211( 53) 6 76.305( 92) 0 15 15 C 12 1.882564( 14) 7 108.569( 54) 6 314.929( 93) 0 16 16 C 3 1.495058( 15) 2 121.012( 55) 1 179.314( 94) 0 17 17 H 1 1.065537( 16) 2 118.038( 56) 3 180.568( 95) 0 18 18 H 2 1.068719( 17) 1 121.651( 57) 6 178.856( 96) 0 19 19 H 4 1.069540( 18) 3 116.724( 58) 2 181.249( 97) 0 20 20 H 5 1.064371( 19) 4 117.920( 59) 3 181.738( 98) 0 21 21 H 7 1.101284( 20) 6 104.687( 60) 1 419.577( 99) 0 22 22 H 9 1.088667( 21) 8 108.498( 61) 7 192.733(100) 0 23 23 H 9 1.084820( 22) 8 115.873( 62) 7 72.713(101) 0 24 24 H 9 1.088815( 23) 8 110.857( 63) 7 309.726(102) 0 25 25 H 10 1.088656( 24) 8 108.482( 64) 7 164.562(103) 0 26 26 H 10 1.088612( 25) 8 111.945( 65) 7 46.954(104) 0 27 27 H 10 1.082749( 26) 8 114.129( 66) 7 283.919(105) 0 28 28 H 11 1.088284( 27) 8 109.907( 67) 7 176.512(106) 0 29 29 H 11 1.087652( 28) 8 111.695( 68) 7 57.793(107) 0 30 30 H 11 1.087763( 29) 8 113.627( 69) 7 296.374(108) 0 31 31 H 13 1.089175( 30) 12 107.765( 70) 7 177.791(109) 0 32 32 H 13 1.085184( 31) 12 113.670( 71) 7 59.332(110) 0 33 33 H 13 1.085872( 32) 12 112.705( 72) 7 295.712(111) 0 34 34 H 14 1.088315( 33) 12 108.427( 73) 7 153.735(112) 0 35 35 H 14 1.088386( 34) 12 112.882( 74) 7 35.847(113) 0 36 36 H 14 1.086631( 35) 12 113.702( 75) 7 271.839(114) 0 37 37 H 15 1.086586( 36) 12 113.169( 76) 7 63.082(115) 0 38 38 H 15 1.088070( 37) 12 111.348( 77) 7 -58.685(116) 0 39 39 H 15 1.088218( 38) 12 109.831( 78) 7 182.840(117) 0 40 40 H 16 1.079412( 39) 3 109.068( 79) 2 -110.497(118) 0 41 41 H 16 1.079097( 40) 3 109.031( 80) 2 128.666(119) 0 42 42 H 16 1.077689( 41) 3 108.798( 81) 2 9.286(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.363040 3 7 0 1.146018 0.000000 2.065011 4 6 0 2.318989 -0.007660 1.408359 5 6 0 2.372910 -0.001566 0.046401 6 6 0 1.201711 0.033607 -0.729175 7 6 0 1.230800 -0.102567 -2.238565 8 14 0 2.910529 0.205756 -3.143964 9 6 0 3.731035 1.762567 -2.449304 10 6 0 2.571907 0.588896 -4.954775 11 6 0 4.057906 -1.280375 -2.979661 12 14 0 0.062282 -1.558984 -2.832506 13 6 0 0.409520 -2.042140 -4.614713 14 6 0 -1.748138 -1.016555 -2.756523 15 6 0 0.355798 -3.052701 -1.724939 16 6 0 1.133623 0.015335 3.559939 17 1 0 -0.940439 0.009327 -0.500856 18 1 0 -0.909729 -0.007264 1.923843 19 1 0 3.205139 -0.028178 2.006884 20 1 0 3.331637 -0.036728 -0.414569 21 1 0 0.622381 0.738401 -2.606568 22 1 0 4.546850 2.047760 -3.111351 23 1 0 4.152982 1.671399 -1.454073 24 1 0 3.030888 2.596298 -2.435001 25 1 0 3.469984 1.024781 -5.389097 26 1 0 1.776656 1.322754 -5.073529 27 1 0 2.317894 -0.278642 -5.550762 28 1 0 4.970259 -1.108694 -3.547550 29 1 0 3.601867 -2.185890 -3.373434 30 1 0 4.355837 -1.489906 -1.954692 31 1 0 -0.242899 -2.877389 -4.865736 32 1 0 1.429018 -2.372197 -4.785913 33 1 0 0.188806 -1.243183 -5.316190 34 1 0 -2.311771 -1.596099 -3.485135 35 1 0 -1.887383 0.030947 -3.017168 36 1 0 -2.217661 -1.195466 -1.793037 37 1 0 0.093763 -2.872585 -0.685917 38 1 0 1.395566 -3.371643 -1.757391 39 1 0 -0.247142 -3.891034 -2.068276 40 1 0 1.493878 0.972280 3.905777 41 1 0 1.763038 -0.781436 3.925238 42 1 0 0.122929 -0.139500 3.900435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363040 0.000000 3 N 2.361700 1.343920 0.000000 4 C 2.713161 2.319444 1.344288 0.000000 5 C 2.373364 2.713714 2.362214 1.363038 0.000000 6 C 1.406035 2.413006 2.794943 2.412273 1.405156 7 C 2.556670 3.807485 4.305633 3.806995 2.556499 8 Si 4.289292 5.369041 5.503568 4.595553 3.241982 9 C 4.798578 5.617938 5.492540 4.473157 3.344430 10 C 5.613493 6.846626 7.187305 6.396040 5.039842 11 C 5.194645 6.079886 5.963821 4.888594 3.692101 12 Si 3.233790 4.476261 5.252674 5.048194 4.006577 13 C 5.062966 6.330211 7.023637 6.637964 5.453882 14 C 3.418741 4.589136 5.714605 5.908098 5.086219 15 C 3.524342 4.356740 4.930228 4.789984 4.063965 16 C 3.736108 2.472186 1.495058 2.456607 3.725731 17 H 1.065537 2.087730 3.307123 3.777467 3.358257 18 H 2.128105 1.068719 2.060601 3.269609 3.781606 19 H 3.781705 3.269288 2.060134 1.069540 2.129978 20 H 3.357532 3.776380 3.305540 2.085514 1.064371 21 H 2.779711 4.085386 4.758475 4.422072 3.263457 22 H 5.877726 6.699801 6.523320 5.442048 4.347085 23 H 4.706927 5.289325 4.921317 3.791608 2.866861 24 H 4.675070 5.509280 5.526627 4.696681 3.652286 25 H 6.491020 7.660438 7.874943 6.971093 5.639291 26 H 5.535963 6.807026 7.287396 6.639201 5.321938 27 H 6.021730 7.297323 7.710443 6.964394 5.604287 28 H 6.206271 7.074360 6.881488 5.727351 4.570387 29 H 5.397372 6.339223 6.354998 5.408882 4.239915 30 H 5.001396 5.674547 5.355443 4.201894 3.186146 31 H 5.658070 6.865567 7.631757 7.359543 6.264336 32 H 5.529410 6.743814 7.255520 6.689700 5.464621 33 H 5.462877 6.796562 7.546117 7.161267 5.921934 34 H 4.476381 5.603268 6.731119 6.921947 6.079517 35 H 3.558999 4.769632 5.918701 6.105762 5.247534 36 H 3.092271 4.038314 5.256235 5.678116 5.087462 37 H 2.954829 3.529697 4.114194 4.188725 3.738121 38 H 4.050185 4.801319 5.103039 4.710738 3.945412 39 H 4.413501 5.193761 5.845092 5.809699 5.144365 40 H 4.293262 3.105240 2.110629 2.806811 4.076256 41 H 4.373378 3.206837 2.109929 2.691188 4.003189 42 H 3.904865 2.544199 2.105933 3.324230 4.464865 6 7 8 9 10 6 C 0.000000 7 C 1.515799 0.000000 8 Si 2.963259 1.932952 0.000000 9 C 3.513634 3.126389 1.891942 0.000000 10 C 4.476772 3.107168 1.881622 2.999745 0.000000 11 C 3.866405 3.151029 1.884689 3.106061 3.098942 12 Si 2.873786 1.959426 3.365089 4.963798 3.926275 13 C 4.475903 3.175300 3.670312 5.495203 3.422560 14 C 3.730227 3.158754 4.831908 6.151361 5.106131 15 C 3.351479 3.119733 4.376966 5.924841 5.348291 16 C 4.289693 5.800517 6.938010 6.775719 8.654363 17 H 2.154420 2.783241 4.674886 5.356582 5.701743 18 H 3.390922 4.681516 6.349994 6.617659 7.732567 19 H 3.391690 4.682668 5.164567 4.831246 7.017582 20 H 2.154184 2.782950 2.772314 2.745382 4.645650 21 H 2.087334 1.101284 2.410005 3.276794 3.055663 22 H 4.574006 4.047449 2.464059 1.088667 3.070325 23 H 3.452222 3.507353 2.558814 1.084820 3.990805 24 H 3.580938 3.250043 2.496359 1.088815 3.254165 25 H 5.276587 4.026253 2.454469 3.042181 1.088656 26 H 4.567918 3.219708 2.501315 3.301453 1.088612 27 H 4.958938 3.490476 2.525576 3.972725 1.082749 28 H 4.842525 4.087700 2.476519 3.314507 3.257942 29 H 4.204644 3.354120 2.500115 4.057217 3.355726 30 H 3.710997 3.430911 2.525579 3.348670 4.062552 31 H 5.260412 4.095541 4.734384 6.569664 4.466116 32 H 4.721937 3.417528 3.396573 5.277811 3.178487 33 H 4.867944 3.443622 3.771706 5.459025 3.027591 34 H 4.753506 4.041582 5.534935 6.990643 5.548366 35 H 3.844141 3.216693 4.802770 5.906573 4.893966 36 H 3.786096 3.644832 5.485140 6.675899 6.010033 37 H 3.110526 3.372917 4.842762 6.150115 6.028781 38 H 3.562378 3.308403 4.124982 5.682716 5.224262 39 H 4.392628 4.070110 5.283151 6.923459 6.028988 40 H 4.738064 6.243192 7.231411 6.783545 8.934121 41 H 4.758460 6.223874 7.229447 7.140010 9.021459 42 H 4.756787 6.238274 7.583764 7.546885 9.216443 11 12 13 14 15 11 C 0.000000 12 Si 4.008028 0.000000 13 C 4.069939 1.878903 0.000000 14 C 5.816317 1.891461 3.026580 0.000000 15 C 4.291978 1.882564 3.061848 3.104288 0.000000 16 C 7.279881 6.670053 8.460643 7.019048 6.160178 17 H 5.726365 2.983562 4.791110 2.606309 3.543251 18 H 7.095249 5.096617 6.973798 4.860805 4.918318 19 H 5.211606 5.969976 7.464387 6.942758 5.585068 20 H 2.941738 4.341931 5.495603 5.678813 4.434950 21 H 4.002185 2.375444 3.436476 2.953255 3.901383 22 H 3.366435 5.761745 6.008734 7.010192 6.745499 23 H 3.324067 5.391593 6.147644 6.613976 6.067050 24 H 4.047223 5.122207 5.756547 5.999598 6.290588 25 H 3.385968 4.982412 4.401377 6.190823 6.304766 26 H 4.045327 4.033073 3.660886 4.823386 5.690036 27 H 3.262158 3.757123 2.761884 4.988476 5.116850 28 H 1.088284 4.980190 4.776034 6.765433 5.328634 29 H 1.087652 3.635144 3.428194 5.510942 3.742441 30 H 1.087763 4.382915 4.791043 6.174586 4.300632 31 H 4.960308 2.442407 1.089175 3.190177 3.202153 32 H 3.371301 2.518945 1.085184 4.006309 3.314281 33 H 4.520032 2.506875 1.085872 3.217920 4.024839 34 H 6.397498 2.462404 2.979987 1.088315 3.512251 35 H 6.088303 2.522533 3.482184 1.088386 4.026239 36 H 6.387333 2.531952 3.947251 1.086631 3.174373 37 H 4.848796 2.516820 4.027999 3.335394 1.086586 38 H 3.599361 2.493843 3.302144 4.053095 1.088070 39 H 5.116601 2.473510 3.214648 3.315013 1.088218 40 H 7.684917 7.339021 9.102819 7.671530 7.014318 41 H 7.293353 7.011723 8.737972 7.551793 6.250077 42 H 8.007582 6.881215 8.729830 6.970310 6.339227 16 17 18 19 20 16 C 0.000000 17 H 4.559805 0.000000 18 H 2.617749 2.424950 0.000000 19 H 2.589412 4.845202 4.115759 0.000000 20 H 4.542102 4.273195 4.843369 2.424770 0.000000 21 H 6.229768 2.721761 4.840249 5.342492 3.570119 22 H 7.764469 6.409386 7.703931 5.683839 3.618627 23 H 6.082713 5.441878 6.313420 3.970541 2.161683 24 H 6.797080 5.119060 6.427015 5.162226 3.332480 25 H 9.303914 6.661673 8.586391 7.475253 5.088406 26 H 8.755548 5.478781 7.612413 7.348322 5.096280 27 H 9.192051 6.016744 8.146221 7.613668 5.240866 28 H 8.154731 6.743046 8.107007 5.927470 3.694559 29 H 7.681751 5.805448 7.291232 5.810416 3.666989 30 H 6.561979 5.693143 6.705777 4.376624 2.352167 31 H 9.014137 5.279382 7.401396 8.199992 6.376484 32 H 8.685668 5.444970 7.488891 7.402102 5.308768 33 H 9.014556 5.102100 7.426463 8.012609 5.946327 34 H 8.006281 3.655663 5.809231 7.940840 6.611208 35 H 7.237752 2.688679 5.036949 7.153906 5.832347 36 H 6.430513 2.180036 4.115545 6.723743 5.834171 37 H 5.239150 3.067448 4.003487 5.002248 4.312719 38 H 6.309852 4.297296 5.494080 5.350053 4.083282 39 H 6.988779 4.260315 5.608896 6.591420 5.513445 40 H 1.079412 5.125582 3.265715 2.745019 4.802171 41 H 1.079097 5.246370 3.427624 2.515380 4.674294 42 H 1.077689 4.530371 2.234007 3.619109 5.378255 21 22 23 24 25 21 H 0.000000 22 H 4.167815 0.000000 23 H 3.829343 1.744519 0.000000 24 H 3.046658 1.748280 1.754067 0.000000 25 H 3.991656 2.719238 4.045864 3.374783 0.000000 26 H 2.785626 3.471275 4.343839 3.186981 1.748065 27 H 3.546465 4.041178 4.894187 4.299024 1.747100 28 H 4.816768 3.214459 3.574843 4.327343 3.192779 29 H 4.244631 4.345742 4.343542 4.906730 3.793244 30 H 4.396474 3.726851 3.207120 4.322413 4.347819 31 H 4.350458 7.090603 7.187119 6.825497 5.411685 32 H 3.882786 5.662248 5.905235 5.725270 4.008594 33 H 3.384776 5.889326 6.255032 5.578557 3.989374 34 H 3.851106 7.775481 7.522951 6.871899 6.627426 35 H 2.639697 6.743572 6.451384 5.577575 5.942654 36 H 3.530936 7.616762 6.994204 6.506678 7.085933 37 H 4.124022 7.065586 6.141263 6.449394 6.979128 38 H 4.267479 6.413557 5.755659 6.224930 6.068034 39 H 4.741044 7.703223 7.118918 7.277737 7.000723 40 H 6.574561 7.727702 6.023919 6.723489 9.502760 41 H 6.802610 8.078833 6.376929 7.312262 9.640173 42 H 6.584927 8.574399 6.942006 7.488563 9.942522 26 27 28 29 30 26 H 0.000000 27 H 1.756462 0.000000 28 H 4.294142 3.425914 0.000000 29 H 4.304916 3.166534 1.750191 0.000000 30 H 4.928527 4.307214 1.749296 1.750913 0.000000 31 H 4.665081 3.712197 5.660647 4.181789 5.616731 32 H 3.722397 2.399597 3.958582 2.598283 4.166596 33 H 3.027240 2.349122 5.099850 4.038809 5.359542 34 H 5.268580 5.237967 7.298591 5.944026 6.841823 35 H 4.395745 4.919278 6.971897 5.930696 6.513037 36 H 5.749576 5.960899 7.399462 6.111096 6.582074 37 H 6.299534 5.944915 5.922877 4.472258 4.656916 38 H 5.760153 4.980663 4.593914 2.980833 3.513270 39 H 6.349087 5.635291 6.095158 4.407474 5.192854 40 H 8.990592 9.574442 8.483382 8.210029 6.971246 41 H 9.241516 9.505538 8.138546 7.656658 6.465146 42 H 9.241485 9.703729 8.939152 8.318648 7.350076 31 32 33 34 35 31 H 0.000000 32 H 1.748399 0.000000 33 H 1.749259 1.758975 0.000000 34 H 2.797855 4.035822 3.119327 0.000000 35 H 3.818370 4.461174 3.349548 1.745387 0.000000 36 H 4.021197 4.862126 4.266845 1.741424 1.763992 37 H 4.193358 4.340883 4.909522 3.905334 4.217838 38 H 3.548333 3.189351 4.318757 4.458924 4.893098 39 H 2.975446 3.535808 4.213089 3.396604 4.355769 40 H 9.735286 9.313174 9.573723 8.700869 7.761843 41 H 9.257323 8.861504 9.385916 8.495962 7.885590 42 H 9.191062 9.063303 9.282707 7.911770 7.205806 36 37 38 39 40 36 H 0.000000 37 H 3.062861 0.000000 38 H 4.218106 1.758353 0.000000 39 H 3.350342 1.750534 1.750687 0.000000 40 H 7.138006 6.150363 7.137983 7.897612 0.000000 41 H 6.979689 5.331242 6.255915 7.045043 1.774358 42 H 6.245723 5.339029 6.639077 7.059495 1.765102 41 42 41 H 0.000000 42 H 1.761435 0.000000 Interatomic angles: C1-C2-N3=121.4888 C2-N3-C4=119.2697 N3-C4-C5=121.5056 C2-C1-C6=121.2386 C1-C6-C7=122.0504 C6-C7-Si8=117.9544 C7-Si8-C9=109.642 C7-Si8-C10=109.0788 C9-Si8-C10=105.2983 C7-Si8-C11=111.2491 C9-Si8-C11=110.6599 C10-Si8-C11=110.7333 C6-C7-Si12=110.9264 Si8-C7-Si12=119.6573 C7-Si12-C13=111.6196 C7-Si12-C14=110.2105 C13-Si12-C14=106.7825 C7-Si12-C15=108.569 C13-Si12-C15=108.9779 C14-Si12-C15=110.6796 C2-N3-C16=121.0119 C4-N3-C16=119.7176 C2-C1-H17=118.0375 C6-C1-H17=120.6878 C1-C2-H18=121.651 N3-C2-H18=116.8588 N3-C4-H19=116.7243 C5-C4-H19=121.7676 C4-C5-H20=117.9197 C6-C7-H21=104.6872 Si8-C7-H21=101.6401 Si12-C7-H21= 97.8649 Si8-C9-H22=108.4978 Si8-C9-H23=115.8729 H22-C9-H23=106.7651 Si8-C9-H24=110.8569 H22-C9-H24=106.8141 H23-C9-H24=107.6025 Si8-C10-H25=108.4821 Si8-C10-H26=111.9449 H25-C10-H26=106.8103 Si8-C10-H27=114.1291 H25-C10-H27=107.1419 H26-C10-H27=107.9813 Si8-C11-H28=109.9066 Si8-C11-H29=111.6948 H28-C11-H29=107.093 Si8-C11-H30=113.6269 H28-C11-H30=107.0058 H29-C11-H30=107.1942 Si12-C13-H31=107.7646 Si12-C13-H32=113.6705 H31-C13-H32=107.0464 Si12-C13-H33=112.7052 H31-C13-H33=107.0737 H32-C13-H33=108.2296 Si12-C14-H34=108.4271 Si12-C14-H35=112.8824 H34-C14-H35=106.6142 Si12-C14-H36=113.7019 H34-C14-H36=106.3892 H35-C14-H36=108.3923 Si12-C15-H37=113.1694 Si12-C15-H38=111.3476 H37-C15-H38=107.9122 Si12-C15-H39=109.8309 H37-C15-H39=107.2042 H38-C15-H39=107.1119 N3-C16-H40=109.0682 N3-C16-H41=109.0312 H40-C16-H41=110.5769 N3-C16-H42=108.7975 H40-C16-H42=109.8249 H41-C16-H42=109.5105 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.725505 0.903583 -0.832670 2 6 0 3.071456 0.834333 -0.628957 3 7 0 3.630733 -0.200547 0.020929 4 6 0 2.844459 -1.186173 0.487218 5 6 0 1.493924 -1.166961 0.304026 6 6 0 0.868640 -0.123516 -0.399327 7 6 0 -0.639679 -0.005872 -0.493029 8 14 0 -1.697246 -1.574600 -0.096862 9 6 0 -0.941900 -3.083515 -0.952474 10 6 0 -3.405121 -1.373958 -0.860671 11 6 0 -1.826808 -1.859552 1.761650 12 14 0 -1.244252 1.752463 0.125111 13 6 0 -3.095971 1.775565 0.442727 14 6 0 -0.900126 3.062933 -1.194688 15 6 0 -0.343422 2.167768 1.725135 16 6 0 5.109995 -0.273159 0.225165 17 1 0 1.341794 1.744458 -1.362823 18 1 0 3.730744 1.602576 -0.971453 19 1 0 3.329770 -1.979226 1.015854 20 1 0 0.922990 -1.962334 0.721522 21 1 0 -0.842716 0.133726 -1.566395 22 1 0 -1.660688 -3.900090 -0.910707 23 1 0 -0.018123 -3.457572 -0.524047 24 1 0 -0.757475 -2.879837 -2.006049 25 1 0 -3.892653 -2.347220 -0.876388 26 1 0 -3.351575 -1.031956 -1.892777 27 1 0 -4.056048 -0.699682 -0.318461 28 1 0 -2.475947 -2.709799 1.961801 29 1 0 -2.258485 -1.000907 2.270935 30 1 0 -0.871740 -2.069344 2.238158 31 1 0 -3.356285 2.763959 0.819046 32 1 0 -3.419171 1.056107 1.188077 33 1 0 -3.678056 1.614524 -0.459692 34 1 0 -1.615271 3.873643 -1.069199 35 1 0 -1.030041 2.687414 -2.207946 36 1 0 0.087145 3.510498 -1.118865 37 1 0 0.732306 2.255727 1.599670 38 1 0 -0.530803 1.418174 2.491224 39 1 0 -0.701001 3.119214 2.113860 40 1 0 5.510988 -1.070902 -0.381417 41 1 0 5.312599 -0.452452 1.269797 42 1 0 5.547869 0.666180 -0.070339 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5503908 0.3092568 0.2327958 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1421.6639028252 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.66296057 A.U. after 12 cycles Convg = 0.7830D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000827722 0.012727022 -0.001456532 2 6 -0.000037974 0.000402885 0.000176955 3 7 -0.000107105 -0.000001033 -0.000127062 4 6 -0.000037808 0.000294390 0.000067696 5 6 0.000093750 0.000296030 0.000001009 6 6 0.006282519 -0.024039639 0.002468030 7 6 -0.012971215 0.016656940 -0.002168186 8 14 0.000112296 -0.001330772 0.000187984 9 6 -0.000068490 0.000212883 -0.000184912 10 6 -0.000086168 0.000153361 -0.000001901 11 6 0.000049491 0.000099534 -0.000065154 12 14 0.007892940 -0.006045830 0.000697851 13 6 -0.000058351 -0.000267084 0.000144913 14 6 0.000345782 0.000257787 0.000372501 15 6 -0.000722134 -0.000748530 -0.000518945 16 6 0.000019715 -0.000049946 0.000017551 17 1 -0.000837517 -0.000285923 -0.000685587 18 1 0.000002670 -0.000084437 -0.000015538 19 1 -0.000005088 -0.000012310 0.000017459 20 1 -0.000290848 -0.000037483 0.000269411 21 1 0.001024880 0.001634481 0.000135448 22 1 -0.000037728 -0.000032493 0.000006138 23 1 0.000090302 0.000042308 -0.000060109 24 1 0.000026739 0.000035317 0.000032442 25 1 -0.000057827 0.000011971 0.000016408 26 1 -0.000069898 -0.000052571 -0.000042373 27 1 0.000117465 -0.000097403 0.000055573 28 1 0.000039297 -0.000019358 -0.000009241 29 1 -0.000120515 -0.000021722 -0.000106588 30 1 -0.000077389 0.000095265 0.000034023 31 1 0.000043759 -0.000039005 -0.000065389 32 1 0.000187240 0.000021789 0.000060982 33 1 -0.000068542 -0.000024947 0.000073917 34 1 0.000060981 -0.000124352 0.000114207 35 1 0.000013504 -0.000013533 0.000222535 36 1 0.000019745 0.000194694 0.000171104 37 1 0.000078310 -0.000019294 -0.000064346 38 1 0.000058143 0.000368721 0.000040273 39 1 -0.000058226 -0.000166058 0.000193301 40 1 0.000004382 0.000007520 -0.000001826 41 1 -0.000018123 0.000021351 -0.000038660 42 1 -0.000005242 -0.000020528 0.000034633 ------------------------------------------------------------------- Cartesian Forces: Max 0.024039639 RMS 0.003270631 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000402( 1) 3 N 2 -0.000170( 2) 1 0.001157( 42) 4 C 3 -0.000386( 3) 2 0.000282( 43) 1 0.001689( 82) 0 5 C 4 -0.000277( 4) 3 -0.000250( 44) 2 0.000566( 83) 0 6 C 1 0.000530( 5) 2 0.002547( 45) 3 0.002751( 84) 0 7 C 6 -0.000325( 6) 1 -0.005167( 46) 2 0.002849( 85) 0 8 Si 7 -0.000151( 7) 6 0.002232( 47) 1 0.001969( 86) 0 9 C 8 0.000141( 8) 7 0.000619( 48) 6 -0.000910( 87) 0 10 C 8 -0.000006( 9) 7 -0.000337( 49) 6 -0.000373( 88) 0 11 C 8 -0.000200( 10) 7 -0.000002( 50) 6 0.000369( 89) 0 12 Si 7 -0.000175( 11) 6 -0.002920( 51) 1 -0.033227( 90) 0 13 C 12 -0.000105( 12) 7 0.000223( 52) 6 0.001056( 91) 0 14 C 12 -0.000296( 13) 7 -0.002584( 53) 6 -0.002379( 92) 0 15 C 12 0.000142( 14) 7 0.002343( 54) 6 -0.000028( 93) 0 16 C 3 0.000011( 15) 2 0.000103( 55) 1 0.000151( 94) 0 17 H 1 0.001059( 16) 2 0.000428( 56) 3 -0.000523( 95) 0 18 H 2 -0.000010( 17) 1 -0.000025( 57) 6 0.000145( 96) 0 19 H 4 0.000006( 18) 3 -0.000035( 58) 2 0.000022( 97) 0 20 H 5 -0.000377( 19) 4 -0.000237( 59) 3 0.000084( 98) 0 21 H 7 0.000637( 20) 6 -0.000911( 60) 1 0.003569( 99) 0 22 H 9 -0.000041( 21) 8 -0.000061( 61) 7 0.000004( 100) 0 23 H 9 -0.000024( 22) 8 0.000142( 62) 7 0.000167( 101) 0 24 H 9 0.000010( 23) 8 0.000108( 63) 7 0.000025( 102) 0 25 H 10 -0.000049( 24) 8 0.000028( 64) 7 -0.000066( 103) 0 26 H 10 0.000020( 25) 8 0.000078( 65) 7 -0.000166( 104) 0 27 H 10 0.000020( 26) 8 -0.000230( 66) 7 -0.000216( 105) 0 28 H 11 0.000035( 27) 8 0.000058( 67) 7 0.000002( 106) 0 29 H 11 0.000107( 28) 8 -0.000233( 68) 7 0.000087( 107) 0 30 H 11 -0.000007( 29) 8 -0.000261( 69) 7 0.000015( 108) 0 31 H 13 0.000019( 30) 12 0.000161( 70) 7 -0.000069( 109) 0 32 H 13 0.000160( 31) 12 -0.000208( 71) 7 -0.000111( 110) 0 33 H 13 -0.000052( 32) 12 -0.000125( 72) 7 -0.000125( 111) 0 34 H 14 -0.000042( 33) 12 -0.000165( 73) 7 0.000302( 112) 0 35 H 14 -0.000068( 34) 12 0.000042( 74) 7 -0.000401( 113) 0 36 H 14 0.000111( 35) 12 -0.000002( 75) 7 0.000442( 114) 0 37 H 15 -0.000084( 36) 12 0.000050( 76) 7 -0.000104( 115) 0 38 H 15 -0.000054( 37) 12 -0.000530( 77) 7 0.000512( 116) 0 39 H 15 0.000099( 38) 12 0.000443( 78) 7 -0.000212( 117) 0 40 H 16 0.000008( 39) 3 -0.000009( 79) 2 -0.000003( 118) 0 41 H 16 -0.000039( 40) 3 -0.000055( 80) 2 -0.000002( 119) 0 42 H 16 0.000019( 41) 3 0.000061( 81) 2 0.000038( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.033227154 RMS 0.003180959 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 4 out of a maximum of 130 on scan point 17 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 3 4 Trust test= 6.82D-01 RLast= 1.93D-01 DXMaxT set to 1.54D-01 Eigenvalues --- 0.00160 0.00231 0.00376 0.00693 0.00741 Eigenvalues --- 0.01031 0.01475 0.02098 0.03611 0.04167 Eigenvalues --- 0.04942 0.07021 0.07679 0.07768 0.07861 Eigenvalues --- 0.08053 0.08192 0.08235 0.08311 0.08503 Eigenvalues --- 0.09010 0.09127 0.09256 0.09398 0.09693 Eigenvalues --- 0.10431 0.10992 0.13064 0.13290 0.15854 Eigenvalues --- 0.17145 0.17776 0.17897 0.18325 0.18718 Eigenvalues --- 0.18864 0.19504 0.19716 0.19916 0.20164 Eigenvalues --- 0.20606 0.21150 0.21759 0.22076 0.22736 Eigenvalues --- 0.23232 0.24441 0.26541 0.28290 0.28900 Eigenvalues --- 0.29925 0.30179 0.30254 0.30678 0.31182 Eigenvalues --- 0.31546 0.31710 0.31953 0.32360 0.32575 Eigenvalues --- 0.33079 0.33150 0.33322 0.33695 0.33890 Eigenvalues --- 0.34054 0.34188 0.34441 0.35088 0.35140 Eigenvalues --- 0.35436 0.36013 0.36390 0.36498 0.37615 Eigenvalues --- 0.38105 0.38351 0.38379 0.38406 0.38443 Eigenvalues --- 0.38474 0.38505 0.38529 0.38586 0.38622 Eigenvalues --- 0.38674 0.38810 0.39030 0.39259 0.39289 Eigenvalues --- 0.39491 0.39749 0.40098 0.40401 0.40641 Eigenvalues --- 0.40817 0.41167 0.41247 0.41312 0.41611 Eigenvalues --- 0.42846 0.43869 0.45381 0.47257 0.48953 Eigenvalues --- 0.49964 0.50367 0.51857 0.55048 0.56403 Eigenvalues --- 0.60817 0.62227 0.68202 0.76287 0.83536 Eigenvalues --- 0.98998 2.14318 3.47767 24.156661000.00000 RFO step: Lambda=-1.69499052D-04. Quartic linear search produced a step of 0.44139. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57577 0.00040 -0.00039 0.00006 -0.00033 2.57544 r2 2.53964 -0.00017 0.00022 0.00041 0.00063 2.54027 r3 2.54034 -0.00039 -0.00071 -0.00022 -0.00094 2.53940 r4 2.57577 -0.00028 0.00084 0.00057 0.00141 2.57718 r5 2.65702 0.00053 0.00098 -0.00013 0.00085 2.65787 r6 2.86445 -0.00033 0.00238 0.00182 0.00420 2.86865 r7 3.65275 -0.00015 0.00071 -0.00098 -0.00027 3.65248 r8 3.57525 0.00014 0.00090 -0.00012 0.00078 3.57603 r9 3.55575 -0.00001 0.00028 0.00105 0.00133 3.55708 r10 3.56155 -0.00020 0.00030 -0.00132 -0.00102 3.56052 r11 3.70278 -0.00017 0.00012 -0.00038 -0.00026 3.70252 r12 3.55061 -0.00010 0.00031 -0.00048 -0.00017 3.55044 r13 3.57434 -0.00030 0.00071 0.00009 0.00080 3.57515 r14 3.55753 0.00014 0.00051 0.00143 0.00194 3.55947 r15 2.82525 0.00001 0.00006 0.00032 0.00039 2.82564 r16 2.01357 0.00106 0.00083 0.00105 0.00188 2.01545 r17 2.01959 -0.00001 -0.00002 -0.00006 -0.00008 2.01951 r18 2.02114 0.00001 0.00002 0.00003 0.00005 2.02118 r19 2.01137 -0.00038 -0.00097 0.00006 -0.00091 2.01046 r20 2.08113 0.00064 0.00002 -0.00054 -0.00052 2.08060 r21 2.05728 -0.00004 0.00010 -0.00018 -0.00008 2.05720 r22 2.05001 -0.00002 -0.00027 0.00061 0.00035 2.05036 r23 2.05756 0.00001 0.00004 -0.00013 -0.00009 2.05747 r24 2.05726 -0.00005 0.00003 -0.00028 -0.00025 2.05701 r25 2.05718 0.00002 0.00002 0.00001 0.00003 2.05721 r26 2.04610 0.00002 -0.00023 0.00016 -0.00007 2.04603 r27 2.05656 0.00003 -0.00009 0.00002 -0.00007 2.05649 r28 2.05537 0.00011 0.00001 0.00011 0.00012 2.05549 r29 2.05557 -0.00001 -0.00007 0.00012 0.00006 2.05563 r30 2.05824 0.00002 0.00011 -0.00008 0.00003 2.05827 r31 2.05070 0.00016 -0.00019 0.00031 0.00013 2.05083 r32 2.05200 -0.00005 -0.00018 0.00009 -0.00009 2.05191 r33 2.05662 -0.00004 -0.00015 -0.00016 -0.00031 2.05630 r34 2.05675 -0.00007 -0.00004 -0.00018 -0.00021 2.05654 r35 2.05343 0.00011 0.00041 -0.00028 0.00013 2.05356 r36 2.05335 -0.00008 -0.00021 0.00001 -0.00021 2.05314 r37 2.05615 -0.00005 0.00002 -0.00009 -0.00006 2.05609 r38 2.05643 0.00010 0.00000 -0.00005 -0.00005 2.05638 r39 2.03979 0.00001 0.00000 0.00001 0.00001 2.03980 r40 2.03920 -0.00004 -0.00001 -0.00007 -0.00009 2.03911 r41 2.03654 0.00002 -0.00001 -0.00004 -0.00004 2.03649 a1 2.12038 0.00116 -0.00075 -0.00067 -0.00142 2.11895 a2 2.08165 0.00028 -0.00021 0.00088 0.00067 2.08232 a3 2.12067 -0.00025 0.00072 0.00006 0.00078 2.12145 a4 2.11601 0.00255 0.00100 -0.00092 0.00008 2.11609 a5 2.13018 -0.00517 -0.00889 -0.00345 -0.01234 2.11784 a6 2.05869 0.00223 0.00428 -0.00304 0.00124 2.05993 a7 1.91361 0.00062 0.00393 -0.00122 0.00271 1.91633 a8 1.90378 -0.00034 0.00021 -0.00206 -0.00186 1.90193 a9 1.94166 0.00000 -0.00162 0.00157 -0.00006 1.94161 a10 1.93603 -0.00292 -0.00534 -0.00246 -0.00780 1.92824 a11 1.94813 0.00022 0.00441 0.00008 0.00449 1.95262 a12 1.92354 -0.00258 -0.00369 0.00312 -0.00057 1.92297 a13 1.89489 0.00234 0.00067 0.00339 0.00406 1.89895 a14 2.11206 0.00010 0.00000 -0.00008 -0.00008 2.11197 a15 2.06014 0.00043 -0.00015 0.00144 0.00129 2.06143 a16 2.12321 -0.00002 0.00032 0.00083 0.00115 2.12436 a17 2.03722 -0.00004 0.00006 -0.00020 -0.00015 2.03708 a18 2.05809 -0.00024 -0.00169 0.00128 -0.00042 2.05767 a19 1.82714 -0.00091 0.00094 0.00032 0.00127 1.82840 a20 1.89364 -0.00006 -0.00195 0.00055 -0.00140 1.89224 a21 2.02236 0.00014 0.00384 -0.00261 0.00123 2.02359 a22 1.93482 0.00011 -0.00076 0.00148 0.00071 1.93553 a23 1.89337 0.00003 -0.00138 0.00167 0.00029 1.89366 a24 1.95381 0.00008 0.00036 0.00179 0.00215 1.95595 a25 1.99193 -0.00023 0.00110 -0.00301 -0.00192 1.99001 a26 1.91823 0.00006 0.00072 0.00058 0.00130 1.91953 a27 1.94944 -0.00023 -0.00052 -0.00043 -0.00095 1.94849 a28 1.98316 -0.00026 0.00007 -0.00208 -0.00201 1.98115 a29 1.88085 0.00016 -0.00156 0.00125 -0.00031 1.88054 a30 1.98392 -0.00021 0.00101 -0.00327 -0.00226 1.98166 a31 1.96708 -0.00013 0.00042 0.00164 0.00206 1.96914 a32 1.89241 -0.00017 0.00138 0.00031 0.00170 1.89411 a33 1.97017 0.00004 0.00008 0.00074 0.00082 1.97098 a34 1.98447 0.00000 -0.00111 -0.00055 -0.00167 1.98281 a35 1.97518 0.00005 0.00184 -0.00181 0.00003 1.97521 a36 1.94338 -0.00053 -0.00089 -0.00063 -0.00152 1.94186 a37 1.91691 0.00044 -0.00097 0.00268 0.00171 1.91862 a38 1.90360 -0.00001 -0.00013 0.00007 -0.00005 1.90355 a39 1.90295 -0.00005 -0.00008 -0.00010 -0.00018 1.90277 a40 1.89887 0.00006 0.00003 -0.00001 0.00002 1.89889 d1 -0.00653 0.00169 -0.00147 0.00211 0.00064 -0.00589 d2 0.01193 0.00057 0.00035 -0.00032 0.00003 0.01196 d3 -0.02796 0.00275 -0.00015 -0.00004 -0.00018 -0.02814 d4 3.03481 0.00285 0.00265 0.01835 0.02100 3.05581 d6 5.49869 -0.00091 -0.01913 -0.01177 -0.03090 5.46779 d7 3.49459 -0.00037 -0.01675 -0.01269 -0.02944 3.46515 d8 1.35761 0.00037 -0.01618 -0.01271 -0.02889 1.32872 d10 3.39966 0.00106 0.01947 -0.00821 0.01126 3.41091 d11 1.33177 -0.00238 0.01648 -0.01535 0.00113 1.33290 d12 5.49655 -0.00003 0.01653 -0.01155 0.00498 5.50153 d13 3.12962 0.00015 -0.00040 0.00184 0.00144 3.13106 d14 3.15151 -0.00052 -0.00183 0.00042 -0.00142 3.15009 d15 3.12162 0.00015 0.00022 -0.00010 0.00012 3.12174 d16 3.16340 0.00002 0.00084 -0.00138 -0.00055 3.16285 d17 3.17193 0.00008 0.00209 -0.00488 -0.00279 3.16915 d18 7.32300 0.00357 0.03261 0.00500 0.03761 7.36061 d19 3.36383 0.00000 0.00392 -0.00948 -0.00556 3.35827 d20 1.26909 0.00017 0.00357 -0.00783 -0.00426 1.26482 d21 5.40574 0.00003 0.00172 -0.00756 -0.00584 5.39990 d22 2.87215 -0.00007 -0.00934 -0.04146 -0.05080 2.82135 d23 0.81950 -0.00017 -0.00842 -0.04398 -0.05240 0.76711 d24 4.95531 -0.00022 -0.00968 -0.04248 -0.05216 4.90315 d25 3.08071 0.00000 -0.00302 0.01155 0.00853 3.08924 d26 1.00869 0.00009 -0.00316 0.01120 0.00805 1.01673 d27 5.17271 0.00001 -0.00230 0.01162 0.00932 5.18203 d28 3.10305 -0.00007 -0.00943 0.00388 -0.00555 3.09749 d29 1.03553 -0.00011 -0.00866 0.00534 -0.00333 1.03221 d30 5.16116 -0.00012 -0.01020 0.00688 -0.00332 5.15784 d31 2.68318 0.00030 -0.02702 0.00504 -0.02198 2.66120 d32 0.62565 -0.00040 -0.02803 0.00234 -0.02569 0.59996 d33 4.74449 0.00044 -0.02600 0.00347 -0.02253 4.72196 d34 1.10098 -0.00010 0.00019 0.03268 0.03287 1.13385 d35 -1.02424 0.00051 -0.00049 0.03527 0.03478 -0.98946 d36 3.19116 -0.00021 0.00078 0.03266 0.03344 3.22460 d37 -1.92853 0.00000 0.00814 -0.01252 -0.00439 -1.93292 d38 2.24564 0.00000 0.00832 -0.01271 -0.00439 2.24125 d39 0.16206 0.00004 0.00845 -0.01272 -0.00428 0.15779 d5 9.27843 0.00197 0.03417 0.00694 0.04111 9.31954 d9 5.49779 -0.03323 0.00000 0.00000 0.00000 5.49779 Item Value Threshold Converged? Maximum Force 0.005167 0.002500 NO RMS Force 0.000962 0.001667 YES Maximum Displacement 0.052396 0.010000 NO RMS Displacement 0.012986 0.006667 NO Predicted change in Energy=-2.353378D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.362865( 1) 3 3 N 2 1.344251( 2) 1 121.407( 42) 4 4 C 3 1.343792( 3) 2 119.308( 43) 1 -0.338( 82) 0 5 5 C 4 1.363786( 4) 3 121.550( 44) 2 0.685( 83) 0 6 6 C 1 1.406483( 5) 2 121.243( 45) 3 -1.612( 84) 0 7 7 C 6 1.518022( 6) 1 121.343( 46) 2 175.085( 85) 0 8 8 Si 7 1.932811( 7) 6 118.025( 47) 1 533.971( 86) 0 9 9 C 8 1.892353( 8) 7 109.798( 48) 6 313.281( 87) 0 10 10 C 8 1.882326( 9) 7 108.972( 49) 6 198.538( 88) 0 11 11 C 8 1.884147( 10) 7 111.246( 50) 6 76.130( 89) 0 12 12 Si 7 1.959287( 11) 6 110.480( 51) 1 315.000( 90) 0 13 13 C 12 1.878812( 12) 7 111.877( 52) 6 195.431( 91) 0 14 14 C 12 1.891886( 13) 7 110.178( 53) 6 76.370( 92) 0 15 15 C 12 1.883591( 14) 7 108.802( 54) 6 315.215( 93) 0 16 16 C 3 1.495263( 15) 2 121.007( 55) 1 179.397( 94) 0 17 17 H 1 1.066532( 16) 2 118.111( 56) 3 180.487( 95) 0 18 18 H 2 1.068677( 17) 1 121.717( 57) 6 178.862( 96) 0 19 19 H 4 1.069564( 18) 3 116.716( 58) 2 181.218( 97) 0 20 20 H 5 1.063889( 19) 4 117.896( 59) 3 181.579( 98) 0 21 21 H 7 1.101008( 20) 6 104.760( 60) 1 421.732( 99) 0 22 22 H 9 1.088624( 21) 8 108.418( 61) 7 192.415(100) 0 23 23 H 9 1.085003( 22) 8 115.943( 62) 7 72.469(101) 0 24 24 H 9 1.088766( 23) 8 110.898( 63) 7 309.392(102) 0 25 25 H 10 1.088523( 24) 8 108.499( 64) 7 161.651(103) 0 26 26 H 10 1.088630( 25) 8 112.068( 65) 7 43.952(104) 0 27 27 H 10 1.082711( 26) 8 114.019( 66) 7 280.930(105) 0 28 28 H 11 1.088247( 27) 8 109.981( 67) 7 177.000(106) 0 29 29 H 11 1.087717( 28) 8 111.640( 68) 7 58.254(107) 0 30 30 H 11 1.087793( 29) 8 113.512( 69) 7 296.909(108) 0 31 31 H 13 1.089192( 30) 12 107.747( 70) 7 177.473(109) 0 32 32 H 13 1.085250( 31) 12 113.541( 71) 7 59.141(110) 0 33 33 H 13 1.085823( 32) 12 112.823( 72) 7 295.522(111) 0 34 34 H 14 1.088149( 33) 12 108.524( 73) 7 152.476(112) 0 35 35 H 14 1.088272( 34) 12 112.929( 74) 7 34.375(113) 0 36 36 H 14 1.086698( 35) 12 113.606( 75) 7 270.548(114) 0 37 37 H 15 1.086476( 36) 12 113.171( 76) 7 64.965(115) 0 38 38 H 15 1.088037( 37) 12 111.260( 77) 7 -56.692(116) 0 39 39 H 15 1.088191( 38) 12 109.929( 78) 7 184.756(117) 0 40 40 H 16 1.079415( 39) 3 109.065( 79) 2 -110.748(118) 0 41 41 H 16 1.079052( 40) 3 109.021( 80) 2 128.414(119) 0 42 42 H 16 1.077666( 41) 3 108.798( 81) 2 9.041(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.362865 3 7 0 1.147300 0.000000 2.063376 4 6 0 2.319346 -0.006903 1.406082 5 6 0 2.373330 -0.000024 0.043381 6 6 0 1.202029 0.033838 -0.729504 7 6 0 1.210276 -0.077057 -2.243448 8 14 0 2.894471 0.158150 -3.162100 9 6 0 3.782419 1.688512 -2.490875 10 6 0 2.555268 0.539142 -4.973987 11 6 0 3.983525 -1.370075 -2.993287 12 14 0 0.013611 -1.512392 -2.832185 13 6 0 0.330095 -1.998919 -4.619100 14 6 0 -1.788339 -0.947187 -2.719257 15 6 0 0.297018 -3.023622 -1.744170 16 6 0 1.136898 0.013493 3.558542 17 1 0 -0.940683 0.007996 -0.502535 18 1 0 -0.909048 -0.007533 1.924689 19 1 0 3.205892 -0.026927 2.004082 20 1 0 3.331935 -0.031993 -0.416958 21 1 0 0.640956 0.798526 -2.591940 22 1 0 4.606703 1.929047 -3.160055 23 1 0 4.205361 1.593786 -1.496200 24 1 0 3.118693 2.551560 -2.485652 25 1 0 3.449350 0.984605 -5.406495 26 1 0 1.751822 1.263476 -5.096169 27 1 0 2.312947 -0.331924 -5.569627 28 1 0 4.902294 -1.236522 -3.561009 29 1 0 3.492016 -2.258089 -3.384413 30 1 0 4.271263 -1.586667 -1.966843 31 1 0 -0.335660 -2.826382 -4.860792 32 1 0 1.343146 -2.342573 -4.801851 33 1 0 0.111646 -1.197806 -5.318750 34 1 0 -2.369351 -1.494585 -3.458749 35 1 0 -1.915669 0.110480 -2.941663 36 1 0 -2.248800 -1.150977 -1.756262 37 1 0 0.020683 -2.860919 -0.706096 38 1 0 1.338782 -3.336694 -1.767360 39 1 0 -0.297657 -3.859255 -2.107819 40 1 0 1.501085 0.968704 3.905063 41 1 0 1.763897 -0.786041 3.921819 42 1 0 0.126136 -0.138206 3.900170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362865 0.000000 3 N 2.360893 1.344251 0.000000 4 C 2.712283 2.319759 1.343792 0.000000 5 C 2.373726 2.715461 2.362949 1.363786 0.000000 6 C 1.406483 2.413302 2.793621 2.410557 1.403725 7 C 2.550248 3.804760 4.307973 3.814973 2.566752 8 Si 4.289738 5.373852 5.512097 4.607200 3.251418 9 C 4.833449 5.657657 5.525950 4.494584 3.355464 10 C 5.617884 6.853887 7.197050 6.407738 5.049534 11 C 5.167721 6.059838 5.957442 4.897160 3.700152 12 Si 3.210730 4.459368 5.247770 5.054287 4.015521 13 C 5.043880 6.315738 7.022748 6.650418 5.468923 14 C 3.389642 4.556208 5.691108 5.897086 5.084169 15 C 3.503233 4.345593 4.935856 4.807754 4.080264 16 C 3.735765 2.472593 1.495263 2.455949 3.726298 17 H 1.066532 2.089179 3.308117 3.777676 3.358686 18 H 2.128580 1.068677 2.061033 3.269783 3.783302 19 H 3.780848 3.269499 2.059622 1.069564 2.130312 20 H 3.358075 3.777643 3.305406 2.085531 1.063889 21 H 2.786866 4.085212 4.750368 4.410203 3.253263 22 H 5.910066 6.737933 6.555374 5.461640 4.355603 23 H 4.739602 5.329115 4.956054 3.813462 2.875219 24 H 4.734467 5.572055 5.575886 4.725493 3.669082 25 H 6.488271 7.661051 7.878316 6.976475 5.641673 26 H 5.534997 6.810607 7.295266 6.649452 5.328948 27 H 6.039921 7.315692 7.728625 6.983279 5.623137 28 H 6.184032 7.057337 6.874785 5.731978 4.573425 29 H 5.361660 6.311085 6.346264 5.421424 4.254420 30 H 4.962828 5.643416 5.340348 4.205027 3.187567 31 H 5.632797 6.843611 7.624415 7.366969 6.275177 32 H 5.509035 6.730187 7.256538 6.704234 5.479516 33 H 5.453101 6.789049 7.550040 7.177434 5.941578 34 H 4.450905 5.576340 6.715242 6.918357 6.082076 35 H 3.512176 4.712850 5.868935 6.070587 5.226683 36 H 3.076737 4.013827 5.239072 5.672503 5.091905 37 H 2.946839 3.530706 4.138128 4.229723 3.779072 38 H 4.006173 4.766988 5.083771 4.703163 3.934773 39 H 4.407419 5.198855 5.863498 5.834108 5.162896 40 H 4.294318 3.107156 2.110774 2.804687 4.075761 41 H 4.371483 3.205845 2.109945 2.691564 4.003937 42 H 3.904655 2.544195 2.106108 3.323837 4.465847 6 7 8 9 10 6 C 0.000000 7 C 1.518022 0.000000 8 Si 2.966030 1.932811 0.000000 9 C 3.535362 3.129596 1.892353 0.000000 10 C 4.483550 3.105568 1.882326 2.998799 0.000000 11 C 3.851286 3.150407 1.884147 3.106093 3.099710 12 Si 2.867827 1.959287 3.346477 4.956429 3.905909 13 C 4.474520 3.179937 3.654015 5.481335 3.393980 14 C 3.723416 3.158356 4.831831 6.167042 5.114676 15 C 3.346140 3.124991 4.345223 5.908451 5.312693 16 C 4.288589 5.803160 6.948166 6.811748 8.665571 17 H 2.154855 2.768508 4.669501 5.393081 5.700673 18 H 3.391622 4.676508 6.353710 6.662104 7.738997 19 H 3.389934 4.693240 5.178867 4.845591 7.031158 20 H 2.153722 2.799917 2.786276 2.732069 4.657888 21 H 2.090029 1.101008 2.411119 3.266662 3.066923 22 H 4.592516 4.049733 2.463294 1.088624 3.070924 23 H 3.470052 3.510075 2.560216 1.085003 3.991251 24 H 3.618920 3.257352 2.497251 1.088766 3.249474 25 H 5.275287 4.018140 2.455245 3.017824 1.088523 26 H 4.569688 3.198175 2.503601 3.330397 1.088630 27 H 4.979429 3.513447 2.524783 3.964874 1.082711 28 H 4.829409 4.087949 2.477013 3.309853 3.264663 29 H 4.188736 3.356343 2.498939 4.056896 3.350932 30 H 3.684730 3.424189 2.523605 3.352666 4.062834 31 H 5.254796 4.098683 4.714524 6.554339 4.438134 32 H 4.717123 3.419890 3.368829 5.247886 3.130999 33 H 4.875147 3.452616 3.772781 5.459148 3.017804 34 H 4.747590 4.037335 5.525157 6.993795 5.539302 35 H 3.823554 3.208459 4.815425 5.929723 4.929845 36 H 3.790283 3.654568 5.490304 6.706561 6.024063 37 H 3.126619 3.395360 4.837912 6.167124 6.016596 38 H 3.529353 3.296727 4.071782 5.634494 5.175365 39 H 4.393743 4.073976 5.238391 6.897207 5.974948 40 H 4.737365 6.243586 7.248677 6.828662 8.951724 41 H 4.756334 6.230543 7.235441 7.163832 9.028718 42 H 4.756157 6.238841 7.591255 7.586222 9.225516 11 12 13 14 15 11 C 0.000000 12 Si 3.975729 0.000000 13 C 4.047995 1.878812 0.000000 14 C 5.793819 1.891886 3.033695 0.000000 15 C 4.229047 1.883591 3.052267 3.100176 0.000000 16 C 7.276263 6.665695 8.460175 6.992186 6.168324 17 H 5.687772 2.941008 4.752756 2.558270 3.502038 18 H 7.069673 5.073830 6.951422 4.818955 4.900196 19 H 5.232824 5.982202 7.485018 6.935354 5.611695 20 H 2.975316 4.363047 5.526106 5.688178 4.463414 21 H 4.004582 2.406579 3.468676 2.994194 3.930118 22 H 3.361603 5.748695 5.987246 7.025923 6.716179 23 H 3.327906 5.385533 6.138219 6.623960 6.054511 24 H 4.047820 5.126141 5.747586 6.031150 6.292400 25 H 3.413713 4.966525 4.387615 6.195681 6.278193 26 H 4.042055 3.981513 3.590561 4.803070 5.633078 27 H 3.241314 3.764842 2.759362 5.032267 5.093460 28 H 1.088247 4.950405 4.754558 6.749580 5.263383 29 H 1.087717 3.600045 3.404316 5.481154 3.672118 30 H 1.087793 4.345334 4.768357 6.139530 4.231908 31 H 4.925826 2.442091 1.089192 3.198097 3.186302 32 H 3.344885 2.517230 1.085250 4.011296 3.302670 33 H 4.519834 2.508302 1.085823 3.229569 4.018157 34 H 6.371122 2.464023 2.981237 1.088149 3.519554 35 H 6.082368 2.523454 3.508107 1.088272 4.019026 36 H 6.357681 2.531153 3.945319 1.086698 3.160401 37 H 4.812273 2.517703 4.018753 3.314777 1.086476 38 H 3.516411 2.493594 3.307494 4.049042 1.088037 39 H 5.030764 2.475755 3.187703 3.328082 1.088191 40 H 7.695429 7.332048 9.101613 7.640194 7.021559 41 H 7.286051 7.014818 8.744951 7.533143 6.265935 42 H 7.994792 6.872092 8.722489 6.938045 6.341404 16 17 18 19 20 16 C 0.000000 17 H 4.561658 0.000000 18 H 2.618361 2.427480 0.000000 19 H 2.588187 4.845455 4.115751 0.000000 20 H 4.541459 4.273663 4.844569 2.424324 0.000000 21 H 6.220182 2.737176 4.842745 5.327634 3.558326 22 H 7.800541 6.444094 7.747804 5.697053 3.604899 23 H 6.120719 5.475753 6.357978 3.984673 2.137941 24 H 6.848473 5.184690 6.497905 5.178215 3.316581 25 H 9.309263 6.653945 8.586398 7.483256 5.093402 26 H 8.766106 5.470584 7.614994 7.361591 5.105881 27 H 9.210096 6.031341 8.164022 7.632263 5.261017 28 H 8.150383 6.711443 8.085480 5.942317 3.715101 29 H 7.675369 5.752320 7.254028 5.839163 3.713074 30 H 6.550925 5.643716 6.668830 4.397277 2.387779 31 H 9.006581 5.233943 7.370036 8.216205 6.403712 32 H 8.688484 5.406031 7.468007 7.426490 5.340539 33 H 9.018021 5.075163 7.411206 8.035495 5.979712 34 H 7.988145 3.610823 5.772799 7.942284 6.625431 35 H 7.181938 2.628773 4.970774 7.121071 5.825100 36 H 6.408283 2.150865 4.080662 6.719921 5.847262 37 H 5.262635 3.032546 3.990895 5.051943 4.364725 38 H 6.295215 4.240601 5.455939 5.353916 4.088679 39 H 7.011688 4.236277 5.609873 6.623391 5.539033 40 H 1.079415 5.129534 3.268587 2.740689 4.799299 41 H 1.079052 5.245967 3.426258 2.516609 4.674647 42 H 1.077666 4.532470 2.234100 3.618346 5.378292 21 22 23 24 25 21 H 0.000000 22 H 4.162690 0.000000 23 H 3.812882 1.744101 0.000000 24 H 3.037039 1.748289 1.754193 0.000000 25 H 3.980380 2.697764 4.029028 3.331067 0.000000 26 H 2.778734 3.513100 4.369066 3.215944 1.748049 27 H 3.597234 4.022356 4.886962 4.298209 1.746789 28 H 4.820739 3.204523 3.572086 4.322868 3.232688 29 H 4.254345 4.338776 4.348696 4.907124 3.821740 30 H 4.388510 3.727804 3.215763 4.326950 4.372435 31 H 4.386505 7.066369 7.174904 6.818805 5.398863 32 H 3.904264 5.620769 5.883412 5.698235 3.983943 33 H 3.420673 5.885807 6.258066 5.579115 3.988846 34 H 3.882224 7.776620 7.524392 6.887441 6.617960 35 H 2.670589 6.774675 6.461933 5.613522 5.968495 36 H 3.584636 7.645594 7.018373 6.561309 7.096043 37 H 4.163254 7.070875 6.162808 6.485323 6.974064 38 H 4.273984 6.351924 5.709679 6.193187 6.030873 39 H 4.776012 7.659269 7.098374 7.274115 6.955883 40 H 6.555901 7.777083 6.072683 6.779626 9.513207 41 H 6.797126 8.099765 6.401504 7.350561 9.643308 42 H 6.579514 8.613698 6.982885 7.547779 9.945777 26 27 28 29 30 26 H 0.000000 27 H 1.756225 0.000000 28 H 4.304903 3.399642 0.000000 29 H 4.284835 3.142527 1.750335 0.000000 30 H 4.925808 4.288291 1.749905 1.751439 0.000000 31 H 4.597817 3.706736 5.626123 4.141709 5.579926 32 H 3.641048 2.360657 3.928178 2.575638 4.145182 33 H 2.966080 2.378743 5.103084 4.036429 5.356203 34 H 5.222271 5.266071 7.276942 5.911353 6.806763 35 H 4.407016 4.998311 6.977294 5.920237 6.489122 36 H 5.743652 6.001844 7.375810 6.069064 6.537996 37 H 6.267393 5.941736 5.883819 4.425714 4.613094 38 H 5.693254 4.943165 4.508494 2.900804 3.420794 39 H 6.274789 5.589404 6.002498 4.307557 5.104856 40 H 9.009547 9.597943 8.495497 8.216597 6.977326 41 H 9.247961 9.518153 8.126819 7.650775 6.450134 42 H 9.248875 9.720942 8.926767 8.299892 7.328161 31 32 33 34 35 31 H 0.000000 32 H 1.748123 0.000000 33 H 1.749876 1.759053 0.000000 34 H 2.806298 4.038025 3.114968 0.000000 35 H 3.847680 4.483039 3.387058 1.746264 0.000000 36 H 4.013127 4.857735 4.273782 1.740994 1.762789 37 H 4.170092 4.335066 4.904161 3.893100 4.192425 38 H 3.554364 3.193186 4.323549 4.472630 4.884000 39 H 2.940601 3.500053 4.190575 3.421782 4.367156 40 H 9.727103 9.316644 9.576171 8.676048 7.699898 41 H 9.257721 8.871429 9.396149 8.488732 7.839028 42 H 9.175729 9.059002 9.279625 7.888023 7.144333 36 37 38 39 40 36 H 0.000000 37 H 3.029406 0.000000 38 H 4.200979 1.757848 0.000000 39 H 3.356384 1.750097 1.751261 0.000000 40 H 7.113740 6.174172 7.123144 7.918296 0.000000 41 H 6.962437 5.362977 6.249265 7.074686 1.774396 42 H 6.217817 5.351820 6.619798 7.079670 1.765152 41 42 41 H 0.000000 42 H 1.761370 0.000000 Interatomic angles: C1-C2-N3=121.4071 C2-N3-C4=119.3084 N3-C4-C5=121.55 C2-C1-C6=121.2433 C1-C6-C7=121.3433 C6-C7-Si8=118.0253 C7-Si8-C9=109.7976 C7-Si8-C10=108.9725 C9-Si8-C10=105.2067 C7-Si8-C11=111.2459 C9-Si8-C11=110.6673 C10-Si8-C11=110.7673 C6-C7-Si12=110.4798 Si8-C7-Si12=118.5897 C7-Si12-C13=111.8767 C7-Si12-C14=110.1778 C13-Si12-C14=107.1321 C7-Si12-C15=108.8017 C13-Si12-C15=108.4373 C14-Si12-C15=110.3969 C2-N3-C16=121.0071 C4-N3-C16=119.684 C2-C1-H17=118.1113 C6-C1-H17=120.6117 C1-C2-H18=121.7167 N3-C2-H18=116.8746 N3-C4-H19=116.7159 C5-C4-H19=121.7319 C4-C5-H20=117.8958 C6-C7-H21=104.7598 Si8-C7-H21=101.7335 Si12-C7-H21= 99.8842 Si8-C9-H22=108.4176 Si8-C9-H23=115.9432 H22-C9-H23=106.7182 Si8-C9-H24=110.8979 H22-C9-H24=106.8213 H23-C9-H24=107.6041 Si8-C10-H25=108.4987 Si8-C10-H26=112.0679 H25-C10-H26=106.817 Si8-C10-H27=114.0192 H25-C10-H27=107.1265 H26-C10-H27=107.9614 Si8-C11-H28=109.9812 Si8-C11-H29=111.6402 H28-C11-H29=107.1037 Si8-C11-H30=113.5116 H28-C11-H30=107.0602 H29-C11-H30=107.2342 Si12-C13-H31=107.7469 Si12-C13-H32=113.5408 H31-C13-H32=107.0161 Si12-C13-H33=112.8232 H31-C13-H33=107.1307 H32-C13-H33=108.2354 Si12-C14-H34=108.5244 Si12-C14-H35=112.9291 H34-C14-H35=106.7113 Si12-C14-H36=113.6065 H34-C14-H36=106.3582 H35-C14-H36=108.2874 Si12-C15-H37=113.171 Si12-C15-H38=111.2605 H37-C15-H38=107.8772 Si12-C15-H39=109.9287 H37-C15-H39=107.1752 H38-C15-H39=107.1671 N3-C16-H40=109.0653 N3-C16-H41=109.0209 H40-C16-H41=110.5837 N3-C16-H42=108.7985 H40-C16-H42=109.8311 H41-C16-H42=109.5095 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.724998 0.910575 -0.804336 2 6 0 3.071292 0.841833 -0.603921 3 7 0 3.634006 -0.207690 0.019671 4 6 0 2.851896 -1.207393 0.460889 5 6 0 1.500418 -1.189577 0.278948 6 6 0 0.872540 -0.130926 -0.395940 7 6 0 -0.635803 -0.010311 -0.517362 8 14 0 -1.707872 -1.562092 -0.094988 9 6 0 -0.980952 -3.092184 -0.938439 10 6 0 -3.418701 -1.347938 -0.850204 11 6 0 -1.827510 -1.822993 1.767169 12 14 0 -1.236273 1.744351 0.114620 13 6 0 -3.089234 1.780853 0.423067 14 6 0 -0.861133 3.068836 -1.183163 15 6 0 -0.355283 2.141362 1.731455 16 6 0 5.113611 -0.280181 0.222962 17 1 0 1.335427 1.763750 -1.312092 18 1 0 3.727912 1.620576 -0.927157 19 1 0 3.340583 -2.011936 0.968692 20 1 0 0.934234 -1.998886 0.674312 21 1 0 -0.822126 0.103565 -1.596498 22 1 0 -1.709115 -3.898881 -0.874241 23 1 0 -0.056174 -3.472198 -0.517005 24 1 0 -0.808566 -2.906870 -1.997378 25 1 0 -3.898986 -2.323523 -0.899645 26 1 0 -3.371283 -0.968213 -1.869358 27 1 0 -4.073090 -0.698818 -0.282153 28 1 0 -2.477554 -2.668607 1.983187 29 1 0 -2.253609 -0.956035 2.267122 30 1 0 -0.869167 -2.028450 2.239036 31 1 0 -3.341595 2.766160 0.812713 32 1 0 -3.420723 1.054284 1.157900 33 1 0 -3.669958 1.636892 -0.483050 34 1 0 -1.584794 3.874167 -1.074423 35 1 0 -0.953205 2.701011 -2.203244 36 1 0 0.120211 3.522023 -1.071368 37 1 0 0.718734 2.257654 1.615720 38 1 0 -0.529110 1.367148 2.475902 39 1 0 -0.737003 3.073784 2.142599 40 1 0 5.517191 -1.063573 -0.400382 41 1 0 5.316185 -0.481138 1.263603 42 1 0 5.548732 0.666590 -0.052096 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5535685 0.3090984 0.2327837 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1422.5435763966 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.66318910 A.U. after 12 cycles Convg = 0.7252D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000910848 0.012281698 -0.000989288 2 6 0.000090051 0.000115534 0.000105237 3 7 -0.000018866 -0.000037036 -0.000037862 4 6 -0.000020248 0.000098183 -0.000011955 5 6 0.000081403 -0.000104813 -0.000042031 6 6 0.003428053 -0.020987861 0.001675895 7 6 -0.009366768 0.013667966 -0.000983845 8 14 0.000159135 -0.000316255 -0.000061492 9 6 0.000104709 0.000037136 -0.000001267 10 6 0.000062124 0.000284575 0.000009704 11 6 -0.000086431 -0.000025226 0.000121948 12 14 0.006315836 -0.005597183 0.000109268 13 6 -0.000107345 -0.000054953 -0.000007263 14 6 0.000089539 0.000286067 -0.000057755 15 6 0.000004331 0.000062386 0.000008443 16 6 -0.000008121 -0.000003989 0.000008678 17 1 0.000143313 0.000059254 0.000145325 18 1 -0.000001662 -0.000045646 0.000010680 19 1 -0.000000227 0.000054856 -0.000002144 20 1 0.000021806 -0.000005024 -0.000024336 21 1 0.000049387 0.000112538 0.000053037 22 1 -0.000008673 0.000036164 -0.000014939 23 1 0.000036279 0.000119028 -0.000184717 24 1 -0.000021338 0.000007295 0.000036833 25 1 -0.000037787 0.000039755 0.000000290 26 1 -0.000024451 -0.000069075 -0.000050374 27 1 0.000024286 -0.000044355 0.000040154 28 1 -0.000000087 0.000029588 0.000006273 29 1 0.000032417 -0.000021753 -0.000011704 30 1 -0.000013456 0.000029569 0.000025016 31 1 -0.000036783 0.000056713 -0.000018850 32 1 -0.000059959 -0.000020468 -0.000009844 33 1 0.000044020 -0.000019878 0.000009870 34 1 -0.000027435 -0.000012895 -0.000008618 35 1 -0.000015101 -0.000003451 -0.000045663 36 1 0.000028386 -0.000083378 0.000097334 37 1 0.000122159 -0.000049703 0.000076668 38 1 0.000024003 0.000008093 0.000093407 39 1 -0.000068753 0.000116560 -0.000061457 40 1 -0.000009555 0.000000928 -0.000010077 41 1 -0.000001172 0.000002754 -0.000022283 42 1 -0.000016168 -0.000003698 0.000023701 ------------------------------------------------------------------- Cartesian Forces: Max 0.020987861 RMS 0.002753214 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000002( 1) 3 N 2 -0.000037( 2) 1 -0.000102( 42) 4 C 3 0.000111( 3) 2 0.000157( 43) 1 -0.000163( 82) 0 5 C 4 0.000070( 4) 3 0.000237( 44) 2 -0.000239( 83) 0 6 C 1 -0.000182( 5) 2 -0.000552( 45) 3 0.000088( 84) 0 7 C 6 0.000186( 6) 1 0.001054( 46) 2 0.000377( 85) 0 8 Si 7 0.000251( 7) 6 0.000114( 47) 1 -0.000557( 86) 0 9 C 8 0.000155( 8) 7 0.000636( 48) 6 -0.000723( 87) 0 10 C 8 0.000039( 9) 7 0.000111( 49) 6 0.000398( 88) 0 11 C 8 -0.000036( 10) 7 -0.000357( 50) 6 -0.000419( 89) 0 12 Si 7 -0.000020( 11) 6 0.000005( 51) 1 -0.027712( 90) 0 13 C 12 0.000008( 12) 7 0.000538( 52) 6 -0.000222( 91) 0 14 C 12 -0.000017( 13) 7 -0.000618( 53) 6 0.000118( 92) 0 15 C 12 -0.000030( 14) 7 -0.000374( 54) 6 0.000072( 93) 0 16 C 3 0.000000( 15) 2 -0.000038( 55) 1 0.000029( 94) 0 17 H 1 -0.000194( 16) 2 -0.000123( 56) 3 0.000107( 95) 0 18 H 2 0.000007( 17) 1 0.000016( 57) 6 0.000078( 96) 0 19 H 4 -0.000002( 18) 3 0.000004( 58) 2 -0.000099( 97) 0 20 H 5 0.000030( 19) 4 0.000025( 59) 3 0.000008( 98) 0 21 H 7 0.000047( 20) 6 -0.000157( 60) 1 0.000201( 99) 0 22 H 9 0.000011( 21) 8 0.000036( 61) 7 0.000067( 100) 0 23 H 9 -0.000166( 22) 8 0.000274( 62) 7 0.000121( 101) 0 24 H 9 0.000019( 23) 8 0.000005( 63) 7 0.000074( 102) 0 25 H 10 -0.000015( 24) 8 0.000042( 64) 7 -0.000095( 103) 0 26 H 10 -0.000022( 25) 8 0.000105( 65) 7 -0.000132( 104) 0 27 H 10 0.000008( 26) 8 -0.000124( 66) 7 -0.000039( 105) 0 28 H 11 0.000000( 27) 8 -0.000052( 67) 7 0.000033( 106) 0 29 H 11 0.000007( 28) 8 0.000072( 68) 7 0.000037( 107) 0 30 H 11 0.000014( 29) 8 -0.000079( 69) 7 -0.000006( 108) 0 31 H 13 -0.000016( 30) 12 0.000004( 70) 7 0.000134( 109) 0 32 H 13 -0.000048( 31) 12 0.000053( 71) 7 0.000064( 110) 0 33 H 13 -0.000030( 32) 12 0.000033( 72) 7 0.000068( 111) 0 34 H 14 0.000027( 33) 12 0.000029( 73) 7 0.000016( 112) 0 35 H 14 0.000008( 34) 12 0.000017( 74) 7 0.000089( 113) 0 36 H 14 0.000090( 35) 12 -0.000184( 75) 7 -0.000063( 114) 0 37 H 15 0.000035( 36) 12 0.000198( 76) 7 -0.000213( 115) 0 38 H 15 0.000019( 37) 12 0.000098( 77) 7 0.000158( 116) 0 39 H 15 -0.000031( 38) 12 -0.000281( 78) 7 -0.000094( 117) 0 40 H 16 -0.000006( 39) 3 -0.000018( 79) 2 0.000018( 118) 0 41 H 16 -0.000010( 40) 3 -0.000041( 80) 2 0.000002( 119) 0 42 H 16 0.000023( 41) 3 0.000035( 81) 2 0.000003( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.027711796 RMS 0.002538248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 5 out of a maximum of 130 on scan point 17 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 3 4 5 Trust test= 9.71D-01 RLast= 1.42D-01 DXMaxT set to 2.17D-01 Eigenvalues --- -0.00021 0.00195 0.00289 0.00681 0.00741 Eigenvalues --- 0.00979 0.01394 0.01931 0.03610 0.04167 Eigenvalues --- 0.04930 0.07142 0.07680 0.07768 0.07869 Eigenvalues --- 0.08057 0.08192 0.08234 0.08313 0.08521 Eigenvalues --- 0.09081 0.09133 0.09295 0.09401 0.09732 Eigenvalues --- 0.10435 0.10992 0.13053 0.13324 0.15854 Eigenvalues --- 0.17149 0.17777 0.17896 0.18324 0.18716 Eigenvalues --- 0.18865 0.19502 0.19717 0.19912 0.20168 Eigenvalues --- 0.20610 0.21142 0.21759 0.22068 0.22739 Eigenvalues --- 0.23235 0.24444 0.26548 0.28301 0.28907 Eigenvalues --- 0.29929 0.30180 0.30254 0.30679 0.31183 Eigenvalues --- 0.31550 0.31710 0.31948 0.32363 0.32576 Eigenvalues --- 0.33080 0.33154 0.33324 0.33695 0.33893 Eigenvalues --- 0.34053 0.34191 0.34445 0.35089 0.35140 Eigenvalues --- 0.35453 0.36024 0.36391 0.36511 0.37615 Eigenvalues --- 0.38105 0.38352 0.38379 0.38406 0.38443 Eigenvalues --- 0.38474 0.38505 0.38529 0.38586 0.38623 Eigenvalues --- 0.38675 0.38812 0.39030 0.39260 0.39289 Eigenvalues --- 0.39490 0.39759 0.40107 0.40410 0.40642 Eigenvalues --- 0.40817 0.41167 0.41247 0.41312 0.41611 Eigenvalues --- 0.42848 0.43872 0.45398 0.47258 0.48972 Eigenvalues --- 0.49990 0.50485 0.51859 0.55097 0.56417 Eigenvalues --- 0.60914 0.62313 0.68211 0.76288 0.83544 Eigenvalues --- 0.99013 2.14312 3.47798 24.156681000.00000 RFO step: Lambda=-3.47402854D-04. Quartic linear search produced a step of 0.02161. Maximum step size ( 0.217) exceeded in Quadratic search. -- Step size scaled by 0.146 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57544 0.00000 -0.00001 0.00021 0.00021 2.57565 r2 2.54027 -0.00004 0.00001 0.00036 0.00038 2.54064 r3 2.53940 0.00011 -0.00002 -0.00050 -0.00052 2.53888 r4 2.57718 0.00007 0.00003 0.00043 0.00046 2.57764 r5 2.65787 -0.00018 0.00002 -0.00038 -0.00036 2.65751 r6 2.86865 0.00019 0.00009 0.00350 0.00360 2.87224 r7 3.65248 0.00025 -0.00001 -0.00029 -0.00029 3.65219 r8 3.57603 0.00016 0.00002 0.00038 0.00040 3.57642 r9 3.55708 0.00004 0.00003 0.00104 0.00107 3.55815 r10 3.56052 -0.00004 -0.00002 -0.00053 -0.00056 3.55997 r11 3.70252 -0.00002 -0.00001 -0.00115 -0.00116 3.70136 r12 3.55044 0.00001 0.00000 -0.00007 -0.00007 3.55037 r13 3.57515 -0.00002 0.00002 0.00137 0.00139 3.57654 r14 3.55947 -0.00003 0.00004 0.00046 0.00050 3.55997 r15 2.82564 0.00000 0.00001 0.00023 0.00024 2.82588 r16 2.01545 -0.00019 0.00004 -0.00079 -0.00075 2.01471 r17 2.01951 0.00001 0.00000 0.00004 0.00004 2.01955 r18 2.02118 0.00000 0.00000 -0.00006 -0.00006 2.02112 r19 2.01046 0.00003 -0.00002 0.00024 0.00022 2.01068 r20 2.08060 0.00005 -0.00001 -0.00100 -0.00101 2.07959 r21 2.05720 0.00001 0.00000 -0.00015 -0.00015 2.05705 r22 2.05036 -0.00017 0.00001 0.00010 0.00011 2.05046 r23 2.05747 0.00002 0.00000 0.00011 0.00010 2.05757 r24 2.05701 -0.00001 -0.00001 -0.00024 -0.00025 2.05677 r25 2.05721 -0.00002 0.00000 -0.00012 -0.00012 2.05709 r26 2.04603 0.00001 0.00000 0.00013 0.00012 2.04615 r27 2.05649 0.00000 0.00000 0.00003 0.00003 2.05652 r28 2.05549 0.00001 0.00000 0.00028 0.00028 2.05577 r29 2.05563 0.00001 0.00000 0.00000 0.00000 2.05563 r30 2.05827 -0.00002 0.00000 -0.00001 -0.00001 2.05827 r31 2.05083 -0.00005 0.00000 0.00019 0.00020 2.05102 r32 2.05191 -0.00003 0.00000 -0.00020 -0.00020 2.05171 r33 2.05630 0.00003 -0.00001 -0.00030 -0.00030 2.05600 r34 2.05654 0.00001 0.00000 0.00009 0.00008 2.05662 r35 2.05356 0.00009 0.00000 0.00045 0.00045 2.05402 r36 2.05314 0.00003 0.00000 -0.00003 -0.00003 2.05311 r37 2.05609 0.00002 0.00000 0.00035 0.00034 2.05644 r38 2.05638 -0.00003 0.00000 -0.00012 -0.00012 2.05626 r39 2.03980 -0.00001 0.00000 0.00018 0.00018 2.03998 r40 2.03911 -0.00001 0.00000 -0.00025 -0.00025 2.03886 r41 2.03649 0.00002 0.00000 0.00001 0.00001 2.03650 a1 2.11895 -0.00010 -0.00003 0.00012 0.00009 2.11904 a2 2.08232 0.00016 0.00001 0.00042 0.00043 2.08276 a3 2.12145 0.00024 0.00002 -0.00030 -0.00029 2.12116 a4 2.11609 -0.00055 0.00000 -0.00107 -0.00106 2.11503 a5 2.11784 0.00105 -0.00027 0.00377 0.00350 2.12134 a6 2.05993 0.00011 0.00003 -0.00657 -0.00654 2.05339 a7 1.91633 0.00064 0.00006 -0.00285 -0.00279 1.91354 a8 1.90193 0.00011 -0.00004 0.00419 0.00415 1.90607 a9 1.94161 -0.00036 0.00000 -0.00306 -0.00306 1.93855 a10 1.92824 0.00001 -0.00017 0.00454 0.00437 1.93261 a11 1.95262 0.00054 0.00010 0.00176 0.00186 1.95448 a12 1.92297 -0.00062 -0.00001 -0.00182 -0.00183 1.92113 a13 1.89895 -0.00037 0.00009 -0.00098 -0.00089 1.89806 a14 2.11197 -0.00004 0.00000 -0.00124 -0.00124 2.11073 a15 2.06143 -0.00012 0.00003 -0.00020 -0.00017 2.06126 a16 2.12436 0.00002 0.00002 0.00046 0.00048 2.12484 a17 2.03708 0.00000 0.00000 0.00022 0.00022 2.03729 a18 2.05767 0.00002 -0.00001 0.00069 0.00068 2.05835 a19 1.82840 -0.00016 0.00003 -0.00327 -0.00324 1.82516 a20 1.89224 0.00004 -0.00003 0.00160 0.00157 1.89381 a21 2.02359 0.00027 0.00003 -0.00155 -0.00152 2.02207 a22 1.93553 0.00000 0.00002 -0.00004 -0.00003 1.93550 a23 1.89366 0.00004 0.00001 0.00004 0.00005 1.89371 a24 1.95595 0.00010 0.00005 0.00423 0.00428 1.96023 a25 1.99001 -0.00012 -0.00004 -0.00384 -0.00388 1.98613 a26 1.91953 -0.00005 0.00003 0.00085 0.00088 1.92042 a27 1.94849 0.00007 -0.00002 -0.00084 -0.00086 1.94763 a28 1.98115 -0.00008 -0.00004 -0.00083 -0.00087 1.98028 a29 1.88054 0.00000 -0.00001 -0.00085 -0.00086 1.87968 a30 1.98166 0.00005 -0.00005 -0.00152 -0.00157 1.98009 a31 1.96914 0.00003 0.00004 0.00224 0.00228 1.97142 a32 1.89411 0.00003 0.00004 0.00388 0.00392 1.89803 a33 1.97098 0.00002 0.00002 -0.00068 -0.00066 1.97032 a34 1.98281 -0.00018 -0.00004 -0.00245 -0.00248 1.98032 a35 1.97521 0.00020 0.00000 0.00403 0.00403 1.97924 a36 1.94186 0.00010 -0.00003 0.00153 0.00150 1.94336 a37 1.91862 -0.00028 0.00004 -0.00528 -0.00524 1.91338 a38 1.90355 -0.00002 0.00000 0.00054 0.00054 1.90409 a39 1.90277 -0.00004 0.00000 -0.00046 -0.00046 1.90231 a40 1.89889 0.00004 0.00000 -0.00018 -0.00018 1.89872 d1 -0.00589 -0.00016 0.00001 0.00123 0.00124 -0.00465 d2 0.01196 -0.00024 0.00000 -0.00073 -0.00073 0.01123 d3 -0.02814 0.00009 0.00000 0.00191 0.00190 -0.02624 d4 3.05581 0.00038 0.00045 0.00852 0.00897 3.06478 d6 5.46779 -0.00072 -0.00067 -0.02618 -0.02684 5.44094 d7 3.46515 0.00040 -0.00064 -0.02680 -0.02744 3.43771 d8 1.32872 -0.00042 -0.00062 -0.02948 -0.03011 1.29861 d10 3.41091 -0.00022 0.00024 0.01689 0.01714 3.42805 d11 1.33290 0.00012 0.00002 0.01685 0.01687 1.34977 d12 5.50153 0.00007 0.00011 0.01289 0.01300 5.51453 d13 3.13106 0.00003 0.00003 -0.00621 -0.00618 3.12488 d14 3.15009 0.00011 -0.00003 -0.00018 -0.00021 3.14988 d15 3.12174 0.00008 0.00000 0.00137 0.00137 3.12311 d16 3.16285 -0.00010 -0.00001 -0.00160 -0.00162 3.16124 d17 3.16915 0.00001 -0.00006 -0.00232 -0.00238 3.16677 d18 7.36061 0.00020 0.00081 -0.00051 0.00031 7.36091 d19 3.35827 0.00007 -0.00012 -0.00881 -0.00893 3.34933 d20 1.26482 0.00012 -0.00009 -0.00867 -0.00876 1.25606 d21 5.39990 0.00007 -0.00013 -0.00746 -0.00759 5.39232 d22 2.82135 -0.00010 -0.00110 -0.08234 -0.08344 2.73791 d23 0.76711 -0.00013 -0.00113 -0.08494 -0.08607 0.68103 d24 4.90315 -0.00004 -0.00113 -0.08465 -0.08578 4.81738 d25 3.08924 0.00003 0.00018 -0.00050 -0.00031 3.08892 d26 1.01673 0.00004 0.00017 -0.00053 -0.00036 1.01638 d27 5.18203 -0.00001 0.00020 -0.00007 0.00014 5.18217 d28 3.09749 0.00013 -0.00012 0.01465 0.01453 3.11202 d29 1.03221 0.00006 -0.00007 0.01641 0.01634 1.04855 d30 5.15784 0.00007 -0.00007 0.01599 0.01592 5.17376 d31 2.66120 0.00002 -0.00047 -0.03454 -0.03501 2.62619 d32 0.59996 0.00009 -0.00056 -0.03648 -0.03703 0.56293 d33 4.72196 -0.00006 -0.00049 -0.03387 -0.03435 4.68761 d34 1.13385 -0.00021 0.00071 0.05289 0.05360 1.18745 d35 -0.98946 0.00016 0.00075 0.04941 0.05016 -0.93930 d36 3.22460 -0.00009 0.00072 0.05253 0.05325 3.27786 d37 -1.93292 0.00002 -0.00009 0.05820 0.05811 -1.87481 d38 2.24125 0.00000 -0.00009 0.05834 0.05824 2.29949 d39 0.15779 0.00000 -0.00009 0.06003 0.05994 0.21773 d5 9.31954 -0.00056 0.00089 -0.00064 0.00024 9.31979 d9 5.49779 -0.02771 0.00000 0.00000 0.00000 5.49779 Item Value Threshold Converged? Maximum Force 0.001054 0.002500 YES RMS Force 0.000209 0.001667 YES Maximum Displacement 0.086073 0.010000 NO RMS Displacement 0.020118 0.006667 NO Predicted change in Energy=-5.467660D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.362975( 1) 3 3 N 2 1.344450( 2) 1 121.412( 42) 4 4 C 3 1.343518( 3) 2 119.333( 43) 1 -0.266( 82) 0 5 5 C 4 1.364028( 4) 3 121.534( 44) 2 0.643( 83) 0 6 6 C 1 1.406295( 5) 2 121.182( 45) 3 -1.504( 84) 0 7 7 C 6 1.519924( 6) 1 121.544( 46) 2 175.599( 85) 0 8 8 Si 7 1.932656( 7) 6 117.651( 47) 1 533.985( 86) 0 9 9 C 8 1.892562( 8) 7 109.638( 48) 6 311.743( 87) 0 10 10 C 8 1.882893( 9) 7 109.210( 49) 6 196.966( 88) 0 11 11 C 8 1.883853( 10) 7 111.071( 50) 6 74.405( 89) 0 12 12 Si 7 1.958675( 11) 6 110.730( 51) 1 315.000( 90) 0 13 13 C 12 1.878773( 12) 7 111.983( 52) 6 196.413( 91) 0 14 14 C 12 1.892623( 13) 7 110.073( 53) 6 77.336( 92) 0 15 15 C 12 1.883855( 14) 7 108.751( 54) 6 315.959( 93) 0 16 16 C 3 1.495389( 15) 2 120.936( 55) 1 179.043( 94) 0 17 17 H 1 1.066136( 16) 2 118.102( 56) 3 180.475( 95) 0 18 18 H 2 1.068699( 17) 1 121.744( 57) 6 178.941( 96) 0 19 19 H 4 1.069531( 18) 3 116.728( 58) 2 181.126( 97) 0 20 20 H 5 1.064005( 19) 4 117.935( 59) 3 181.442( 98) 0 21 21 H 7 1.100473( 20) 6 104.574( 60) 1 421.749( 99) 0 22 22 H 9 1.088542( 21) 8 108.507( 61) 7 191.903(100) 0 23 23 H 9 1.085059( 22) 8 115.856( 62) 7 71.967(101) 0 24 24 H 9 1.088821( 23) 8 110.896( 63) 7 308.957(102) 0 25 25 H 10 1.088393( 24) 8 108.502( 64) 7 156.871(103) 0 26 26 H 10 1.088566( 25) 8 112.313( 65) 7 39.020(104) 0 27 27 H 10 1.082777( 26) 8 113.797( 66) 7 276.015(105) 0 28 28 H 11 1.088263( 27) 8 110.032( 67) 7 176.982(106) 0 29 29 H 11 1.087865( 28) 8 111.591( 68) 7 58.234(107) 0 30 30 H 11 1.087795( 29) 8 113.462( 69) 7 296.916(108) 0 31 31 H 13 1.089189( 30) 12 107.698( 70) 7 178.306(109) 0 32 32 H 13 1.085354( 31) 12 113.451( 71) 7 60.077(110) 0 33 33 H 13 1.085716( 32) 12 112.954( 72) 7 296.435(111) 0 34 34 H 14 1.087989( 33) 12 108.749( 73) 7 150.470(112) 0 35 35 H 14 1.088316( 34) 12 112.891( 74) 7 32.253(113) 0 36 36 H 14 1.086939( 35) 12 113.464( 75) 7 268.580(114) 0 37 37 H 15 1.086458( 36) 12 113.402( 76) 7 68.036(115) 0 38 38 H 15 1.088219( 37) 12 111.346( 77) 7 -53.818(116) 0 39 39 H 15 1.088128( 38) 12 109.628( 78) 7 187.807(117) 0 40 40 H 16 1.079510( 39) 3 109.096( 79) 2 -107.419(118) 0 41 41 H 16 1.078920( 40) 3 108.994( 80) 2 131.751(119) 0 42 42 H 16 1.077670( 41) 3 108.788( 81) 2 12.475(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.362975 3 7 0 1.147409 0.000000 2.063689 4 6 0 2.319561 -0.005444 1.407131 5 6 0 2.373858 0.002072 0.044204 6 6 0 1.202704 0.031568 -0.728128 7 6 0 1.216878 -0.067494 -2.244754 8 14 0 2.912159 0.165636 -3.142992 9 6 0 3.776771 1.712354 -2.478236 10 6 0 2.603691 0.517902 -4.966736 11 6 0 4.006439 -1.352812 -2.929058 12 14 0 0.016225 -1.488332 -2.857991 13 6 0 0.359732 -1.979625 -4.638559 14 6 0 -1.780753 -0.899643 -2.778392 15 6 0 0.267428 -3.005210 -1.769465 16 6 0 1.135071 0.021433 3.558873 17 1 0 -0.940422 0.007794 -0.502188 18 1 0 -0.908801 -0.007048 1.925247 19 1 0 3.205930 -0.023982 2.005380 20 1 0 3.332469 -0.026488 -0.416618 21 1 0 0.654643 0.815142 -2.585175 22 1 0 4.615242 1.947199 -3.131488 23 1 0 4.176928 1.635472 -1.472593 24 1 0 3.108210 2.571423 -2.501856 25 1 0 3.470149 1.039359 -5.369147 26 1 0 1.744481 1.167865 -5.122561 27 1 0 2.460930 -0.372760 -5.565689 28 1 0 4.933432 -1.225540 -3.484759 29 1 0 3.524924 -2.250313 -3.311269 30 1 0 4.278617 -1.548164 -1.894140 31 1 0 -0.321887 -2.789210 -4.896050 32 1 0 1.367318 -2.350384 -4.797624 33 1 0 0.179538 -1.173045 -5.342646 34 1 0 -2.350657 -1.410428 -3.551715 35 1 0 -1.885402 0.167280 -2.965891 36 1 0 -2.270196 -1.129736 -1.835557 37 1 0 -0.072240 -2.863790 -0.747204 38 1 0 1.314607 -3.299275 -1.735366 39 1 0 -0.288419 -3.845782 -2.179947 40 1 0 1.445984 0.997061 3.900670 41 1 0 1.804830 -0.740357 3.926528 42 1 0 0.134202 -0.185391 3.900716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362975 0.000000 3 N 2.361220 1.344450 0.000000 4 C 2.713007 2.319988 1.343518 0.000000 5 C 2.374270 2.715578 2.362731 1.364028 0.000000 6 C 1.406295 2.412510 2.792542 2.409993 1.403199 7 C 2.554265 3.808025 4.309531 3.815235 2.565691 8 Si 4.287948 5.367666 5.500118 4.591738 3.236470 9 C 4.830922 5.652526 5.520397 4.491143 3.354986 10 C 5.631687 6.863867 7.198323 6.401625 5.042661 11 C 5.144029 6.025214 5.910303 4.843913 3.652577 12 Si 3.222345 4.475707 5.264755 5.069080 4.025230 13 C 5.056140 6.329828 7.032743 6.654974 5.469195 14 C 3.420512 4.596886 5.729680 5.927122 5.103032 15 C 3.497686 4.349136 4.949618 4.827070 4.095142 16 C 3.735562 2.472007 1.495389 2.456366 3.726643 17 H 1.066136 2.088848 3.307993 3.777984 3.359022 18 H 2.128977 1.068699 2.060877 3.269674 3.783418 19 H 3.781549 3.269747 2.059487 1.069531 2.130548 20 H 3.358515 3.777962 3.305618 2.086261 1.064005 21 H 2.788573 4.084226 4.745441 4.402706 3.245061 22 H 5.907475 6.729951 6.542730 5.448122 4.346533 23 H 4.721231 5.306782 4.935387 3.799372 2.867007 24 H 4.746837 5.586600 5.594743 4.747882 3.690970 25 H 6.476877 7.644845 7.856363 6.952223 5.619803 26 H 5.536041 6.816839 7.304970 6.659148 5.333915 27 H 6.096886 7.362168 7.750593 6.983919 5.623076 28 H 6.163136 7.024331 6.827971 5.679044 4.529021 29 H 5.334182 6.271965 6.293382 5.362427 4.202069 30 H 4.928605 5.595728 5.278796 4.137182 3.128661 31 H 5.643989 6.859934 7.640451 7.379477 6.282070 32 H 5.514623 6.734007 7.256051 6.701082 5.476356 33 H 5.472854 6.809818 7.560860 7.176522 5.934146 34 H 4.486600 5.627528 6.764505 6.955219 6.103019 35 H 3.518413 4.724595 5.875593 6.069173 5.218166 36 H 3.130394 4.081752 5.306642 5.731049 5.136315 37 H 2.960544 3.558000 4.194037 4.304882 3.850050 38 H 3.952834 4.713080 5.034480 4.662032 3.897149 39 H 4.430056 5.236938 5.904243 5.866590 5.180786 40 H 4.277876 3.086243 2.111345 2.825932 4.089411 41 H 4.384423 3.221389 2.109621 2.674399 3.993424 42 H 3.907424 2.548040 2.106093 3.320563 4.463618 6 7 8 9 10 6 C 0.000000 7 C 1.519924 0.000000 8 Si 2.961718 1.932656 0.000000 9 C 3.537476 3.126568 1.892562 0.000000 10 C 4.490555 3.110487 1.882893 2.999244 0.000000 11 C 3.823811 3.146739 1.883853 3.106643 3.101516 12 Si 2.873003 1.958675 3.347128 4.952808 3.894453 13 C 4.477385 3.181391 3.654278 5.474839 3.373529 14 C 3.737882 3.156427 4.826093 6.148065 5.101141 15 C 3.343822 3.123704 4.351487 5.922268 5.300282 16 C 4.287546 5.804885 6.934971 6.803270 8.665411 17 H 2.155134 2.774193 4.673450 5.390937 5.723036 18 H 3.391215 4.680926 6.349535 6.655944 7.753232 19 H 3.389405 4.692746 5.160232 4.841853 7.019027 20 H 2.153208 2.796335 2.765264 2.733358 4.640157 21 H 2.088776 1.100473 2.414414 3.250248 3.091760 22 H 4.592516 4.048971 2.464669 1.088542 3.075283 23 H 3.460165 3.501174 2.559354 1.085059 3.991625 24 H 3.637021 3.256857 2.497459 1.088821 3.247633 25 H 5.262700 4.008015 2.455710 2.984009 1.088393 26 H 4.571186 3.175886 2.507315 3.379221 1.088566 27 H 5.014840 3.559419 2.522487 3.951141 1.082777 28 H 4.806003 4.085518 2.477442 3.313937 3.265507 29 H 4.155996 3.351004 2.498120 4.057105 3.354438 30 H 3.649161 3.419000 2.522687 3.350223 4.063847 31 H 5.258588 4.099379 4.718408 6.550489 4.415993 32 H 4.718220 3.428026 3.384479 5.262211 3.127984 33 H 4.877678 3.448949 3.754698 5.428670 2.979451 34 H 4.762182 4.029755 5.508926 6.960568 5.501483 35 H 3.816071 3.193634 4.800828 5.889419 4.927299 36 H 3.825711 3.668172 5.499470 6.712401 6.022771 37 H 3.163691 3.423996 4.880969 6.225147 6.033316 38 H 3.481604 3.273138 4.066840 5.632986 5.164720 39 H 4.400576 4.067626 5.221362 6.892577 5.930618 40 H 4.734673 6.241153 7.242520 6.828956 8.955488 41 H 4.756495 6.235636 7.212843 7.136199 9.017291 42 H 4.755519 6.241225 7.579847 7.586881 9.231723 11 12 13 14 15 11 C 0.000000 12 Si 3.993147 0.000000 13 C 4.075999 1.878773 0.000000 14 C 5.806863 1.892623 3.034510 0.000000 15 C 4.249151 1.883855 3.048286 3.105864 0.000000 16 C 7.226794 6.686356 8.473681 7.036430 6.189067 17 H 5.675595 2.950149 4.769675 2.590503 3.484693 18 H 7.038107 5.092076 6.970207 4.866339 4.901365 19 H 5.172551 5.997576 7.487811 6.965506 5.636663 20 H 2.919885 4.369756 5.520571 5.699598 4.483019 21 H 4.006597 2.405826 3.480529 2.984790 3.925609 22 H 3.361799 5.747054 5.983359 7.009846 6.729410 23 H 3.328693 5.384136 6.137039 6.604989 6.075216 24 H 4.048325 5.115546 5.729893 6.002227 6.301212 25 H 3.458919 4.962329 4.395761 6.167958 6.290761 26 H 4.035062 3.894936 3.472532 4.711368 5.553332 27 H 3.209505 3.814802 2.802966 5.102794 5.113958 28 H 1.088263 4.963952 4.776885 6.759101 5.280251 29 H 1.087865 3.618984 3.442879 5.500770 3.682161 30 H 1.087795 4.370420 4.803712 6.157796 4.269446 31 H 4.966558 2.441370 1.089189 3.191117 3.188963 32 H 3.384029 2.516101 1.085354 4.011520 3.287599 33 H 4.528012 2.509897 1.085716 3.239272 4.016488 34 H 6.387777 2.467682 2.975134 1.087989 3.546000 35 H 6.084885 2.523664 3.528122 1.088316 4.016317 36 H 6.375081 2.530155 3.936451 1.086939 3.156153 37 H 4.866125 2.520939 4.013850 3.301911 1.086458 38 H 3.529813 2.495114 3.328932 4.053071 1.088219 39 H 5.022138 2.471866 3.153952 3.356327 1.088128 40 H 7.663094 7.341722 9.108185 7.656317 7.039715 41 H 7.226427 7.056081 8.774099 7.605112 6.319612 42 H 7.937437 6.884163 8.728651 6.984819 6.334041 16 17 18 19 20 16 C 0.000000 17 H 4.560710 0.000000 18 H 2.616669 2.427686 0.000000 19 H 2.589181 4.845734 4.115546 0.000000 20 H 4.542618 4.273885 4.844902 2.425303 0.000000 21 H 6.213704 2.744973 4.843992 5.318495 3.547074 22 H 7.783386 6.445147 7.739813 5.679713 3.593254 23 H 6.097021 5.456948 6.333074 3.974031 2.142500 24 H 6.864995 5.192522 6.510309 5.202005 3.338810 25 H 9.284304 6.648650 8.571951 7.455479 5.067794 26 H 8.777983 5.468301 7.621806 7.373187 5.108238 27 H 9.228810 6.111715 8.222102 7.615627 5.233777 28 H 8.099089 6.702164 8.055096 5.879595 3.662554 29 H 7.620438 5.738405 7.218812 5.772786 3.655330 30 H 6.486977 5.621113 6.623599 4.322042 2.322449 31 H 9.028188 5.245173 7.390195 8.229321 6.407204 32 H 8.689678 5.416405 7.474553 7.421153 5.334373 33 H 9.031991 5.106733 7.440853 8.029500 5.959976 34 H 8.047422 3.646880 5.834856 7.979925 6.636418 35 H 7.191458 2.643530 4.990728 7.118411 5.810552 36 H 6.482354 2.200034 4.154212 6.779635 5.883910 37 H 5.322068 3.009945 4.000350 5.136889 4.444279 38 H 6.252064 4.188387 5.402072 5.319570 4.064726 39 H 7.065107 4.253238 5.654500 6.658348 5.550420 40 H 1.079510 5.104776 3.233503 2.780658 4.821353 41 H 1.078920 5.263997 3.450603 2.483361 4.658992 42 H 1.077670 4.536265 2.241013 3.613013 5.375270 21 22 23 24 25 21 H 0.000000 22 H 4.155281 0.000000 23 H 3.783817 1.743911 0.000000 24 H 3.018519 1.748496 1.754293 0.000000 25 H 3.965835 2.672551 4.004750 3.271021 0.000000 26 H 2.783970 3.579526 4.411091 3.270754 1.747927 27 H 3.682018 3.993571 4.871456 4.298170 1.746778 28 H 4.825109 3.208165 3.578617 4.326021 3.289664 29 H 4.261777 4.340533 4.348006 4.906927 3.880696 30 H 4.381317 3.723159 3.213033 4.325525 4.407332 31 H 4.391481 7.065585 7.178941 6.799567 5.409371 32 H 3.927263 5.638639 5.902270 5.703108 4.029751 33 H 3.432530 5.856673 6.232511 5.537892 3.965294 34 H 3.862536 7.744289 7.497307 6.837877 6.571628 35 H 2.648867 6.741951 6.413841 5.561599 5.934482 36 H 3.591540 7.652204 7.024495 6.562757 7.081157 37 H 4.176246 7.127617 6.230969 6.537247 7.010382 38 H 4.252782 6.353648 5.710837 6.186243 6.055945 39 H 4.772608 7.649180 7.105196 7.267821 6.939916 40 H 6.536474 7.771628 6.061153 6.799554 9.488337 41 H 6.792995 8.058348 6.357823 7.347843 9.609904 42 H 6.583214 8.606948 6.966464 7.578764 9.927684 26 27 28 29 30 26 H 0.000000 27 H 1.755901 0.000000 28 H 4.310475 3.342271 0.000000 29 H 4.258485 3.120849 1.750472 0.000000 30 H 4.921520 4.262140 1.750125 1.751947 0.000000 31 H 4.469857 3.745893 5.661729 4.195223 5.631722 32 H 3.553295 2.386819 3.963087 2.621933 4.189205 33 H 2.824419 2.427952 5.104312 4.059384 5.369855 34 H 5.087760 5.318291 7.286743 5.940175 6.834750 35 H 4.339175 5.093250 6.978944 5.935964 6.487413 36 H 5.674592 6.072104 7.390622 6.084146 6.562428 37 H 6.220809 5.986650 5.935893 4.459863 4.687888 38 H 5.622563 4.954788 4.522902 2.910205 3.446296 39 H 6.158596 5.575307 5.986311 4.285673 5.120405 40 H 9.029782 9.618653 8.464444 8.177988 6.934105 41 H 9.248295 9.521963 8.059201 7.591073 6.375920 42 H 9.265194 9.749954 8.869033 8.232473 7.253529 31 32 33 34 35 31 H 0.000000 32 H 1.748047 0.000000 33 H 1.750103 1.758975 0.000000 34 H 2.797175 4.032263 3.108967 0.000000 35 H 3.861467 4.502673 3.421902 1.746086 0.000000 36 H 3.989534 4.847198 4.278171 1.740822 1.762944 37 H 4.157020 4.329183 4.903070 3.894705 4.171032 38 H 3.595581 3.206337 4.338398 4.505666 4.875577 39 H 2.914563 3.439464 4.167153 3.473547 4.390072 40 H 9.738762 9.320509 9.578733 8.703363 7.676999 41 H 9.303688 8.882254 9.420529 8.581445 7.870645 42 H 9.185368 9.048143 9.296088 7.950721 7.166133 36 37 38 39 40 36 H 0.000000 37 H 3.003742 0.000000 38 H 4.191389 1.757685 0.000000 39 H 3.379786 1.750371 1.751003 0.000000 40 H 7.158041 6.230080 7.088065 7.964621 0.000000 41 H 7.068174 5.465906 6.232610 7.163407 1.774277 42 H 6.291085 5.368388 6.546377 7.109960 1.766059 41 42 41 H 0.000000 42 H 1.760582 0.000000 Interatomic angles: C1-C2-N3=121.4121 C2-N3-C4=119.3331 N3-C4-C5=121.5336 C2-C1-C6=121.1823 C1-C6-C7=121.5439 C6-C7-Si8=117.6506 C7-Si8-C9=109.6377 C7-Si8-C10=109.21 C9-Si8-C10=105.1981 C7-Si8-C11=111.0707 C9-Si8-C11=110.7004 C10-Si8-C11=110.852 C6-C7-Si12=110.7304 Si8-C7-Si12=118.6654 C7-Si12-C13=111.9834 C7-Si12-C14=110.0728 C13-Si12-C14=107.1451 C7-Si12-C15=108.7506 C13-Si12-C15=108.2207 C14-Si12-C15=110.656 C2-N3-C16=120.9358 C4-N3-C16=119.7275 C2-C1-H17=118.1015 C6-C1-H17=120.6862 C1-C2-H18=121.7442 N3-C2-H18=116.8423 N3-C4-H19=116.7283 C5-C4-H19=121.7364 C4-C5-H20=117.9348 C6-C7-H21=104.574 Si8-C7-H21=101.9836 Si12-C7-H21= 99.8915 Si8-C9-H22=108.5073 Si8-C9-H23=115.856 H22-C9-H23=106.7032 Si8-C9-H24=110.8962 H22-C9-H24=106.8415 H23-C9-H24=107.605 Si8-C10-H25=108.5015 Si8-C10-H26=112.313 H25-C10-H26=106.8199 Si8-C10-H27=113.7968 H25-C10-H27=107.1301 H26-C10-H27=107.9322 Si8-C11-H28=110.0317 Si8-C11-H29=111.591 H28-C11-H29=107.1042 Si8-C11-H30=113.4616 H28-C11-H30=107.0784 H29-C11-H30=107.2685 Si12-C13-H31=107.6979 Si12-C13-H32=113.4506 H31-C13-H32=107.0021 Si12-C13-H33=112.954 H31-C13-H33=107.1587 H32-C13-H33=108.2286 Si12-C14-H34=108.7489 Si12-C14-H35=112.8911 H34-C14-H35=106.7038 Si12-C14-H36=113.4642 H34-C14-H36=106.3375 H35-C14-H36=108.2806 Si12-C15-H37=113.4019 Si12-C15-H38=111.3465 H37-C15-H38=107.8508 Si12-C15-H39=109.6285 H37-C15-H39=107.2052 H38-C15-H39=107.1357 N3-C16-H40=109.0962 N3-C16-H41=108.9943 H40-C16-H41=110.5754 N3-C16-H42=108.7884 H40-C16-H42=109.9075 H41-C16-H42=109.4467 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.722628 0.934160 -0.791421 2 6 0 3.069392 0.868532 -0.592373 3 7 0 3.636332 -0.183930 0.022810 4 6 0 2.858849 -1.190516 0.455642 5 6 0 1.507009 -1.176538 0.274236 6 6 0 0.875089 -0.113044 -0.388050 7 6 0 -0.635761 -0.007270 -0.515775 8 14 0 -1.683441 -1.575851 -0.094972 9 6 0 -0.953854 -3.083303 -0.976497 10 6 0 -3.413677 -1.375368 -0.810078 11 6 0 -1.755887 -1.862842 1.765481 12 14 0 -1.264092 1.738448 0.111979 13 6 0 -3.114164 1.744025 0.439072 14 6 0 -0.925326 3.060664 -1.199129 15 6 0 -0.380009 2.157151 1.721947 16 6 0 5.117399 -0.254777 0.216736 17 1 0 1.330067 1.789723 -1.291974 18 1 0 3.723569 1.651559 -0.910240 19 1 0 3.351076 -1.997798 0.955546 20 1 0 0.943780 -1.992379 0.660609 21 1 0 -0.815219 0.104393 -1.595760 22 1 0 -1.665606 -3.903750 -0.904394 23 1 0 -0.012233 -3.451819 -0.582926 24 1 0 -0.811203 -2.881708 -2.036941 25 1 0 -3.849637 -2.363899 -0.941782 26 1 0 -3.403430 -0.902450 -1.790496 27 1 0 -4.086215 -0.812199 -0.175303 28 1 0 -2.392559 -2.717353 1.986337 29 1 0 -2.177966 -1.006218 2.286533 30 1 0 -0.784160 -2.064929 2.210683 31 1 0 -3.381623 2.732073 0.811309 32 1 0 -3.421585 1.026767 1.193411 33 1 0 -3.702954 1.568808 -0.456139 34 1 0 -1.682382 3.837629 -1.115999 35 1 0 -0.983777 2.674364 -2.214899 36 1 0 0.034922 3.555110 -1.077133 37 1 0 0.682521 2.344786 1.594608 38 1 0 -0.492598 1.360344 2.454506 39 1 0 -0.815740 3.055080 2.155404 40 1 0 5.526644 -0.993738 -0.455422 41 1 0 5.325081 -0.518517 1.242104 42 1 0 5.542230 0.712027 0.001838 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5530333 0.3091529 0.2326221 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1422.3532294485 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.66312522 A.U. after 11 cycles Convg = 0.9774D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000498119 0.011266858 -0.000834537 2 6 0.000109637 0.000062856 0.000079723 3 7 -0.000114855 0.000164287 0.000044675 4 6 0.000125354 0.000107191 -0.000197423 5 6 0.000071362 -0.000510554 0.000583227 6 6 0.003609446 -0.019445658 0.000431037 7 6 -0.009279231 0.013263611 -0.000011905 8 14 -0.000144022 0.000131667 -0.000376496 9 6 0.000209489 -0.000177371 0.000305535 10 6 0.000035443 0.000467566 0.000025354 11 6 0.000048347 -0.000063470 0.000004615 12 14 0.006194054 -0.005562692 0.000247931 13 6 0.000106586 0.000096305 0.000012854 14 6 0.000274369 0.000353409 0.000332739 15 6 -0.000136915 -0.000119279 -0.000117682 16 6 -0.000089004 -0.000146067 -0.000033231 17 1 -0.000417652 -0.000092385 -0.000368154 18 1 -0.000032191 -0.000031998 -0.000034306 19 1 -0.000000086 0.000097636 -0.000008412 20 1 -0.000232522 -0.000001636 0.000382706 21 1 0.000172518 0.000449372 -0.000298640 22 1 -0.000009276 0.000000402 -0.000093857 23 1 -0.000048386 0.000298016 -0.000137781 24 1 -0.000015160 -0.000053789 0.000008774 25 1 -0.000061315 -0.000027291 -0.000042620 26 1 0.000065630 -0.000100500 -0.000038383 27 1 -0.000198087 -0.000365939 -0.000029677 28 1 -0.000015909 0.000027502 0.000013049 29 1 0.000020950 -0.000016974 0.000022880 30 1 0.000117123 -0.000218764 -0.000273252 31 1 -0.000037125 0.000049665 -0.000035960 32 1 0.000051036 0.000036137 -0.000057331 33 1 0.000062386 -0.000056126 0.000022334 34 1 0.000088293 -0.000106395 -0.000042495 35 1 -0.000081325 -0.000046221 -0.000002593 36 1 0.000157758 0.000164181 0.000337362 37 1 0.000087411 0.000148389 0.000035921 38 1 -0.000054534 0.000066781 -0.000062151 39 1 -0.000122075 -0.000104050 0.000218502 40 1 -0.000001810 -0.000027654 -0.000067899 41 1 0.000033267 0.000015279 -0.000006825 42 1 -0.000050861 0.000007704 0.000062389 ------------------------------------------------------------------- Cartesian Forces: Max 0.019445658 RMS 0.002603429 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000805( 1) 3 N 2 0.000175( 2) 1 0.003941( 42) 4 C 3 -0.000402( 3) 2 0.001802( 43) 1 -0.001863( 82) 0 5 C 4 -0.000974( 4) 3 0.000186( 44) 2 -0.001125( 83) 0 6 C 1 0.000488( 5) 2 0.004744( 45) 3 -0.001023( 84) 0 7 C 6 -0.000547( 6) 1 -0.004425( 46) 2 0.000061( 85) 0 8 Si 7 0.000277( 7) 6 0.003835( 47) 1 0.000095( 86) 0 9 C 8 0.000146( 8) 7 0.000291( 48) 6 -0.000353( 87) 0 10 C 8 0.000104( 9) 7 -0.000750( 49) 6 -0.000473( 88) 0 11 C 8 0.000292( 10) 7 0.000830( 50) 6 0.001258( 89) 0 12 Si 7 -0.000633( 11) 6 -0.002788( 51) 1 -0.026984( 90) 0 13 C 12 0.000056( 12) 7 -0.000825( 52) 6 0.000028( 91) 0 14 C 12 -0.000277( 13) 7 -0.002258( 53) 6 -0.001501( 92) 0 15 C 12 0.000020( 14) 7 -0.000193( 54) 6 0.000672( 93) 0 16 C 3 -0.000047( 15) 2 -0.000150( 55) 1 0.000259( 94) 0 17 H 1 0.000541( 16) 2 0.000259( 56) 3 -0.000170( 95) 0 18 H 2 0.000010( 17) 1 -0.000093( 57) 6 0.000055( 96) 0 19 H 4 -0.000006( 18) 3 0.000015( 58) 2 -0.000176( 97) 0 20 H 5 -0.000375( 19) 4 -0.000491( 59) 3 0.000012( 98) 0 21 H 7 0.000365( 20) 6 0.000384( 60) 1 0.000789( 99) 0 22 H 9 0.000049( 21) 8 -0.000114( 61) 7 0.000114( 100) 0 23 H 9 -0.000167( 22) 8 0.000560( 62) 7 -0.000163( 101) 0 24 H 9 -0.000033( 23) 8 -0.000079( 63) 7 0.000048( 102) 0 25 H 10 -0.000046( 24) 8 0.000132( 64) 7 0.000017( 103) 0 26 H 10 -0.000106( 25) 8 0.000107( 65) 7 -0.000083( 104) 0 27 H 10 0.000344( 26) 8 -0.000326( 66) 7 0.000327( 105) 0 28 H 11 -0.000017( 27) 8 -0.000053( 67) 7 0.000029( 106) 0 29 H 11 -0.000003( 28) 8 0.000066( 68) 7 -0.000028( 107) 0 30 H 11 -0.000191( 29) 8 0.000649( 69) 7 0.000001( 108) 0 31 H 13 -0.000005( 30) 12 0.000034( 70) 7 0.000136( 109) 0 32 H 13 0.000043( 31) 12 0.000083( 71) 7 -0.000114( 110) 0 33 H 13 -0.000067( 32) 12 0.000069( 72) 7 0.000084( 111) 0 34 H 14 0.000034( 33) 12 -0.000281( 73) 7 0.000063( 112) 0 35 H 14 -0.000037( 34) 12 0.000172( 74) 7 0.000037( 113) 0 36 H 14 0.000187( 35) 12 -0.000356( 75) 7 0.000598( 114) 0 37 H 15 0.000026( 36) 12 -0.000218( 76) 7 -0.000260( 115) 0 38 H 15 -0.000072( 37) 12 -0.000156( 77) 7 -0.000033( 116) 0 39 H 15 0.000060( 38) 12 0.000379( 78) 7 -0.000367( 117) 0 40 H 16 -0.000047( 39) 3 -0.000114( 79) 2 -0.000011( 118) 0 41 H 16 0.000008( 40) 3 -0.000020( 80) 2 0.000068( 119) 0 42 H 16 0.000066( 41) 3 0.000090( 81) 2 -0.000033( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.026983950 RMS 0.002639944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 6 out of a maximum of 130 on scan point 17 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 3 4 6 5 Trust test=-1.17D+00 RLast= 2.20D-01 DXMaxT set to 1.09D-01 Eigenvalues --- 0.00158 0.00249 0.00425 0.00686 0.00747 Eigenvalues --- 0.00981 0.01399 0.01953 0.03610 0.04166 Eigenvalues --- 0.04918 0.07150 0.07680 0.07769 0.07866 Eigenvalues --- 0.08057 0.08192 0.08234 0.08312 0.08524 Eigenvalues --- 0.09071 0.09135 0.09293 0.09404 0.09726 Eigenvalues --- 0.10432 0.10993 0.13046 0.13342 0.15852 Eigenvalues --- 0.17147 0.17777 0.17896 0.18324 0.18716 Eigenvalues --- 0.18863 0.19506 0.19717 0.19913 0.20168 Eigenvalues --- 0.20611 0.21143 0.21757 0.22063 0.22741 Eigenvalues --- 0.23245 0.24449 0.26553 0.28304 0.28941 Eigenvalues --- 0.29928 0.30180 0.30255 0.30678 0.31182 Eigenvalues --- 0.31555 0.31710 0.31947 0.32363 0.32577 Eigenvalues --- 0.33081 0.33156 0.33323 0.33695 0.33891 Eigenvalues --- 0.34051 0.34191 0.34452 0.35089 0.35139 Eigenvalues --- 0.35469 0.36025 0.36393 0.36535 0.37615 Eigenvalues --- 0.38105 0.38352 0.38379 0.38406 0.38443 Eigenvalues --- 0.38475 0.38505 0.38529 0.38586 0.38623 Eigenvalues --- 0.38675 0.38814 0.39032 0.39262 0.39289 Eigenvalues --- 0.39490 0.39766 0.40116 0.40425 0.40643 Eigenvalues --- 0.40817 0.41167 0.41248 0.41312 0.41611 Eigenvalues --- 0.42850 0.43868 0.45413 0.47258 0.48991 Eigenvalues --- 0.50010 0.50613 0.51862 0.55162 0.56432 Eigenvalues --- 0.61021 0.62439 0.68223 0.76290 0.83555 Eigenvalues --- 0.99042 2.14303 3.47823 24.156701000.00000 RFO step: Lambda=-2.93118467D-05. Quartic linear search produced a step of -0.77466. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57565 0.00080 -0.00016 -0.00005 -0.00022 2.57543 r2 2.54064 0.00017 -0.00029 -0.00015 -0.00044 2.54020 r3 2.53888 -0.00040 0.00040 -0.00011 0.00030 2.53918 r4 2.57764 -0.00097 -0.00035 0.00006 -0.00029 2.57735 r5 2.65751 0.00049 0.00028 0.00031 0.00059 2.65810 r6 2.87224 -0.00055 -0.00279 -0.00017 -0.00296 2.86928 r7 3.65219 0.00028 0.00023 0.00102 0.00125 3.65344 r8 3.57642 0.00015 -0.00031 0.00049 0.00018 3.57661 r9 3.55815 0.00010 -0.00083 0.00048 -0.00035 3.55780 r10 3.55997 0.00029 0.00043 0.00009 0.00052 3.56049 r11 3.70136 -0.00063 0.00090 -0.00042 0.00048 3.70184 r12 3.55037 0.00006 0.00006 -0.00033 -0.00027 3.55010 r13 3.57654 -0.00028 -0.00108 -0.00003 -0.00111 3.57543 r14 3.55997 0.00002 -0.00039 -0.00049 -0.00088 3.55909 r15 2.82588 -0.00005 -0.00018 -0.00007 -0.00026 2.82562 r16 2.01471 0.00054 0.00058 0.00018 0.00076 2.01546 r17 2.01955 0.00001 -0.00003 0.00002 -0.00001 2.01954 r18 2.02112 -0.00001 0.00005 -0.00001 0.00004 2.02116 r19 2.01068 -0.00038 -0.00017 -0.00038 -0.00055 2.01013 r20 2.07959 0.00036 0.00078 0.00046 0.00124 2.08084 r21 2.05705 0.00005 0.00012 0.00000 0.00012 2.05717 r22 2.05046 -0.00017 -0.00008 -0.00036 -0.00045 2.05002 r23 2.05757 -0.00003 -0.00008 0.00009 0.00001 2.05758 r24 2.05677 -0.00005 0.00019 -0.00018 0.00001 2.05677 r25 2.05709 -0.00011 0.00009 -0.00018 -0.00009 2.05700 r26 2.04615 0.00034 -0.00010 0.00038 0.00028 2.04643 r27 2.05652 -0.00002 -0.00002 0.00002 -0.00001 2.05651 r28 2.05577 0.00000 -0.00022 0.00013 -0.00009 2.05568 r29 2.05563 -0.00019 0.00000 -0.00018 -0.00018 2.05546 r30 2.05827 -0.00001 0.00000 -0.00004 -0.00003 2.05824 r31 2.05102 0.00004 -0.00015 0.00010 -0.00005 2.05097 r32 2.05171 -0.00007 0.00016 -0.00023 -0.00008 2.05163 r33 2.05600 0.00003 0.00023 0.00015 0.00039 2.05639 r34 2.05662 -0.00004 -0.00006 -0.00006 -0.00013 2.05649 r35 2.05402 0.00019 -0.00035 0.00013 -0.00022 2.05380 r36 2.05311 0.00003 0.00003 0.00006 0.00008 2.05319 r37 2.05644 -0.00007 -0.00027 0.00018 -0.00009 2.05635 r38 2.05626 0.00006 0.00009 -0.00011 -0.00001 2.05625 r39 2.03998 -0.00005 -0.00014 0.00001 -0.00013 2.03985 r40 2.03886 0.00001 0.00019 -0.00003 0.00016 2.03903 r41 2.03650 0.00007 -0.00001 0.00006 0.00006 2.03656 a1 2.11904 0.00394 -0.00007 -0.00017 -0.00024 2.11880 a2 2.08276 0.00180 -0.00033 -0.00017 -0.00051 2.08225 a3 2.12116 0.00019 0.00022 0.00032 0.00055 2.12171 a4 2.11503 0.00474 0.00082 0.00050 0.00133 2.11636 a5 2.12134 -0.00443 -0.00271 -0.00264 -0.00535 2.11599 a6 2.05339 0.00383 0.00507 0.00142 0.00648 2.05987 a7 1.91354 0.00029 0.00216 0.00025 0.00241 1.91595 a8 1.90607 -0.00075 -0.00321 0.00009 -0.00312 1.90296 a9 1.93855 0.00083 0.00237 -0.00096 0.00141 1.93996 a10 1.93261 -0.00279 -0.00339 0.00116 -0.00223 1.93038 a11 1.95448 -0.00083 -0.00144 0.00204 0.00060 1.95507 a12 1.92113 -0.00226 0.00142 -0.00276 -0.00134 1.91979 a13 1.89806 -0.00019 0.00069 -0.00124 -0.00055 1.89751 a14 2.11073 -0.00015 0.00096 -0.00016 0.00080 2.11153 a15 2.06126 0.00026 0.00013 -0.00004 0.00010 2.06136 a16 2.12484 -0.00009 -0.00037 0.00002 -0.00036 2.12448 a17 2.03729 0.00001 -0.00017 0.00000 -0.00017 2.03713 a18 2.05835 -0.00049 -0.00053 -0.00065 -0.00117 2.05718 a19 1.82516 0.00038 0.00251 -0.00057 0.00194 1.82711 a20 1.89381 -0.00011 -0.00121 0.00049 -0.00072 1.89309 a21 2.02207 0.00056 0.00118 0.00164 0.00281 2.02488 a22 1.93550 -0.00008 0.00002 -0.00137 -0.00134 1.93416 a23 1.89371 0.00013 -0.00004 0.00054 0.00050 1.89421 a24 1.96023 0.00011 -0.00331 0.00189 -0.00142 1.95881 a25 1.98613 -0.00033 0.00301 -0.00243 0.00057 1.98670 a26 1.92042 -0.00005 -0.00068 -0.00019 -0.00088 1.91954 a27 1.94763 0.00007 0.00067 -0.00074 -0.00008 1.94756 a28 1.98028 0.00065 0.00068 0.00130 0.00197 1.98225 a29 1.87968 0.00003 0.00066 -0.00037 0.00030 1.87998 a30 1.98009 0.00008 0.00122 -0.00014 0.00107 1.98116 a31 1.97142 0.00007 -0.00177 0.00065 -0.00112 1.97030 a32 1.89803 -0.00028 -0.00304 -0.00013 -0.00316 1.89486 a33 1.97032 0.00017 0.00051 0.00014 0.00066 1.97098 a34 1.98032 -0.00036 0.00192 -0.00033 0.00160 1.98192 a35 1.97924 -0.00022 -0.00312 0.00232 -0.00080 1.97844 a36 1.94336 -0.00016 -0.00116 -0.00100 -0.00216 1.94120 a37 1.91338 0.00038 0.00406 -0.00133 0.00272 1.91610 a38 1.90409 -0.00011 -0.00042 -0.00016 -0.00058 1.90351 a39 1.90231 -0.00002 0.00036 -0.00009 0.00027 1.90258 a40 1.89872 0.00009 0.00014 0.00016 0.00030 1.89902 d1 -0.00465 -0.00186 -0.00096 -0.00083 -0.00179 -0.00644 d2 0.01123 -0.00113 0.00056 -0.00123 -0.00066 0.01057 d3 -0.02624 -0.00102 -0.00147 0.00062 -0.00086 -0.02710 d4 3.06478 0.00006 -0.00695 0.00038 -0.00657 3.05821 d6 5.44094 -0.00035 0.02080 -0.00488 0.01591 5.45686 d7 3.43771 -0.00047 0.02126 -0.00375 0.01751 3.45521 d8 1.29861 0.00126 0.02332 -0.00269 0.02063 1.31925 d10 3.42805 0.00003 -0.01327 -0.00081 -0.01408 3.41397 d11 1.34977 -0.00150 -0.01307 -0.00047 -0.01354 1.33624 d12 5.51453 0.00067 -0.01007 0.00112 -0.00895 5.50558 d13 3.12488 0.00026 0.00479 -0.00169 0.00310 3.12798 d14 3.14988 -0.00017 0.00016 0.00090 0.00107 3.15095 d15 3.12311 0.00005 -0.00106 0.00100 -0.00006 3.12304 d16 3.16124 -0.00018 0.00125 -0.00128 -0.00003 3.16121 d17 3.16677 0.00001 0.00184 0.00121 0.00305 3.16982 d18 7.36091 0.00079 -0.00024 0.00325 0.00301 7.36392 d19 3.34933 0.00011 0.00692 0.00151 0.00843 3.35776 d20 1.25606 -0.00016 0.00679 -0.00032 0.00647 1.26253 d21 5.39232 0.00005 0.00588 0.00048 0.00635 5.39867 d22 2.73791 0.00002 0.06464 -0.02053 0.04411 2.78201 d23 0.68103 -0.00008 0.06668 -0.02233 0.04435 0.72539 d24 4.81738 0.00033 0.06645 -0.02153 0.04492 4.86230 d25 3.08892 0.00003 0.00024 -0.00205 -0.00181 3.08711 d26 1.01638 -0.00003 0.00028 -0.00113 -0.00085 1.01553 d27 5.18217 0.00000 -0.00010 -0.00143 -0.00153 5.18063 d28 3.11202 0.00014 -0.01126 0.01918 0.00792 3.11995 d29 1.04855 -0.00011 -0.01266 0.01929 0.00663 1.05518 d30 5.17376 0.00008 -0.01233 0.01899 0.00666 5.18042 d31 2.62619 0.00006 0.02712 0.01580 0.04293 2.66912 d32 0.56293 0.00004 0.02869 0.01572 0.04441 0.60733 d33 4.68761 0.00060 0.02661 0.01535 0.04196 4.72957 d34 1.18745 -0.00026 -0.04152 -0.02270 -0.06422 1.12323 d35 -0.93930 -0.00003 -0.03886 -0.02277 -0.06163 -1.00093 d36 3.27786 -0.00037 -0.04125 -0.02223 -0.06349 3.21437 d37 -1.87481 -0.00001 -0.04502 0.01864 -0.02638 -1.90119 d38 2.29949 0.00007 -0.04512 0.01887 -0.02625 2.27325 d39 0.21773 -0.00003 -0.04643 0.01909 -0.02734 0.19039 d5 9.31979 0.00009 -0.00019 0.00153 0.00134 9.32113 d9 5.49779 -0.02698 0.00000 0.00000 0.00000 5.49779 Item Value Threshold Converged? Maximum Force 0.004744 0.002500 NO RMS Force 0.000953 0.001667 YES Maximum Displacement 0.064219 0.010000 NO RMS Displacement 0.015164 0.006667 NO Predicted change in Energy=-4.504622D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.362861( 1) 3 3 N 2 1.344216( 2) 1 121.398( 42) 4 4 C 3 1.343674( 3) 2 119.304( 43) 1 -0.369( 82) 0 5 5 C 4 1.363873( 4) 3 121.565( 44) 2 0.605( 83) 0 6 6 C 1 1.406606( 5) 2 121.258( 45) 3 -1.553( 84) 0 7 7 C 6 1.518359( 6) 1 121.237( 46) 2 175.222( 85) 0 8 8 Si 7 1.933317( 7) 6 118.022( 47) 1 534.061( 86) 0 9 9 C 8 1.892659( 8) 7 109.776( 48) 6 312.655( 87) 0 10 10 C 8 1.882708( 9) 7 109.031( 49) 6 197.969( 88) 0 11 11 C 8 1.884128( 10) 7 111.152( 50) 6 75.587( 89) 0 12 12 Si 7 1.958928( 11) 6 110.603( 51) 1 315.000( 90) 0 13 13 C 12 1.878630( 12) 7 112.018( 52) 6 195.606( 91) 0 14 14 C 12 1.892037( 13) 7 109.996( 53) 6 76.561( 92) 0 15 15 C 12 1.883390( 14) 7 108.719( 54) 6 315.446( 93) 0 16 16 C 3 1.495252( 15) 2 120.982( 55) 1 179.220( 94) 0 17 17 H 1 1.066537( 16) 2 118.107( 56) 3 180.536( 95) 0 18 18 H 2 1.068695( 17) 1 121.724( 57) 6 178.937( 96) 0 19 19 H 4 1.069553( 18) 3 116.719( 58) 2 181.124( 97) 0 20 20 H 5 1.063716( 19) 4 117.867( 59) 3 181.617( 98) 0 21 21 H 7 1.101131( 20) 6 104.685( 60) 1 421.922( 99) 0 22 22 H 9 1.088607( 21) 8 108.466( 61) 7 192.386(100) 0 23 23 H 9 1.084822( 22) 8 116.017( 62) 7 72.338(101) 0 24 24 H 9 1.088824( 23) 8 110.819( 63) 7 309.321(102) 0 25 25 H 10 1.088398( 24) 8 108.530( 64) 7 159.398(103) 0 26 26 H 10 1.088518( 25) 8 112.231( 65) 7 41.562(104) 0 27 27 H 10 1.082926( 26) 8 113.830( 66) 7 278.589(105) 0 28 28 H 11 1.088260( 27) 8 109.981( 67) 7 176.878(106) 0 29 29 H 11 1.087817( 28) 8 111.587( 68) 7 58.185(107) 0 30 30 H 11 1.087700( 29) 8 113.575( 69) 7 296.828(108) 0 31 31 H 13 1.089173( 30) 12 107.715( 70) 7 178.760(109) 0 32 32 H 13 1.085326( 31) 12 113.512( 71) 7 60.457(110) 0 33 33 H 13 1.085675( 32) 12 112.890( 72) 7 296.816(111) 0 34 34 H 14 1.088194( 33) 12 108.568( 73) 7 152.929(112) 0 35 35 H 14 1.088250( 34) 12 112.929( 74) 7 34.798(113) 0 36 36 H 14 1.086822( 35) 12 113.556( 75) 7 270.984(114) 0 37 37 H 15 1.086502( 36) 12 113.356( 76) 7 64.356(115) 0 38 38 H 15 1.088171( 37) 12 111.223( 77) 7 -57.349(116) 0 39 39 H 15 1.088121( 38) 12 109.785( 78) 7 184.170(117) 0 40 40 H 16 1.079442( 39) 3 109.063( 79) 2 -108.930(118) 0 41 41 H 16 1.079006( 40) 3 109.010( 80) 2 130.247(119) 0 42 42 H 16 1.077700( 41) 3 108.806( 81) 2 10.908(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.362861 3 7 0 1.147376 0.000000 2.063180 4 6 0 2.319169 -0.007544 1.405681 5 6 0 2.373187 -0.002936 0.042886 6 6 0 1.201975 0.032579 -0.729887 7 6 0 1.206685 -0.075459 -2.244390 8 14 0 2.890421 0.154848 -3.166186 9 6 0 3.776576 1.691694 -2.506648 10 6 0 2.551339 0.523590 -4.981025 11 6 0 3.978183 -1.373087 -2.986944 12 14 0 0.006473 -1.505666 -2.837177 13 6 0 0.320627 -1.993344 -4.623998 14 6 0 -1.792092 -0.929265 -2.724352 15 6 0 0.283994 -3.017528 -1.748869 16 6 0 1.136565 0.017446 3.558291 17 1 0 -0.940718 0.008801 -0.502467 18 1 0 -0.908991 -0.007770 1.924807 19 1 0 3.205886 -0.025971 2.003459 20 1 0 3.331865 -0.035943 -0.416830 21 1 0 0.641465 0.804547 -2.588784 22 1 0 4.600727 1.928875 -3.177160 23 1 0 4.198582 1.607041 -1.510865 24 1 0 3.110828 2.553269 -2.509245 25 1 0 3.430725 1.003266 -5.406703 26 1 0 1.720595 1.214536 -5.112664 27 1 0 2.349273 -0.358184 -5.576317 28 1 0 4.895997 -1.245184 -3.557530 29 1 0 3.484484 -2.263122 -3.370928 30 1 0 4.267693 -1.582901 -1.959688 31 1 0 -0.364707 -2.802723 -4.872029 32 1 0 1.325702 -2.362310 -4.801818 33 1 0 0.126975 -1.185172 -5.322602 34 1 0 -2.378322 -1.477216 -3.459370 35 1 0 -1.913587 0.127903 -2.952220 36 1 0 -2.251305 -1.125401 -1.759035 37 1 0 0.017083 -2.854143 -0.708412 38 1 0 1.322898 -3.339772 -1.779761 39 1 0 -0.321075 -3.846938 -2.109390 40 1 0 1.471822 0.984216 3.902024 41 1 0 1.787585 -0.761648 3.923585 42 1 0 0.130998 -0.164522 3.900581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362861 0.000000 3 N 2.360759 1.344216 0.000000 4 C 2.711926 2.319576 1.343674 0.000000 5 C 2.373576 2.715577 2.363093 1.363873 0.000000 6 C 1.406606 2.413587 2.793790 2.410474 1.403630 7 C 2.549327 3.804477 4.308639 3.816445 2.568583 8 Si 4.289900 5.375014 5.514386 4.610279 3.254316 9 C 4.838144 5.665462 5.536953 4.507524 3.367699 10 C 5.620862 6.857724 7.201811 6.412958 5.054568 11 C 5.160731 6.052447 5.950007 4.890009 3.692316 12 Si 3.211954 4.461770 5.251875 5.059129 4.019241 13 C 5.045550 6.318125 7.026755 6.655419 5.473074 14 C 3.390756 4.558557 5.694249 5.899934 5.085789 15 C 3.499238 4.343845 4.937875 4.811769 4.082018 16 C 3.735441 2.472245 1.495252 2.456197 3.726624 17 H 1.066537 2.089133 3.307983 3.777322 3.358499 18 H 2.128663 1.068695 2.061032 3.269634 3.783430 19 H 3.780506 3.269365 2.059540 1.069553 2.130203 20 H 3.358030 3.777554 3.305107 2.085164 1.063716 21 H 2.785781 4.083414 4.748053 4.407940 3.252165 22 H 5.914524 6.745297 6.565619 5.473359 4.366065 23 H 4.742719 5.335632 4.966511 3.826921 2.887600 24 H 4.742651 5.584768 5.592977 4.744590 3.686688 25 H 6.481424 7.655286 7.875238 6.976093 5.641706 26 H 5.529456 6.809403 7.300439 6.658874 5.337397 27 H 6.061575 7.334819 7.741754 6.990862 5.630472 28 H 6.178777 7.052058 6.869863 5.727588 4.568451 29 H 5.350375 6.298580 6.333508 5.409398 4.242352 30 H 4.955720 5.635434 5.331549 4.195737 3.177380 31 H 5.632489 6.845592 7.631433 7.377389 6.284207 32 H 5.513207 6.733592 7.262266 6.713043 5.489538 33 H 5.454434 6.790889 7.549545 7.173725 5.935623 34 H 4.450373 5.576064 6.716492 6.920627 6.084088 35 H 3.520479 4.722086 5.877081 6.076666 5.231080 36 H 3.070685 4.010129 5.237069 5.670473 5.088494 37 H 2.940795 3.526556 4.135869 4.227542 3.774262 38 H 4.008951 4.772862 5.094417 4.716285 3.944569 39 H 4.399040 5.192162 5.862220 5.836742 5.164077 40 H 4.284942 3.095527 2.110757 2.816613 4.084100 41 H 4.378365 3.214479 2.109759 2.681621 3.997299 42 H 3.906246 2.546419 2.106213 3.322236 4.464900 6 7 8 9 10 6 C 0.000000 7 C 1.518359 0.000000 8 Si 2.966707 1.933317 0.000000 9 C 3.540920 3.129848 1.892659 0.000000 10 C 4.487098 3.107431 1.882708 2.998035 0.000000 11 C 3.844156 3.149036 1.884128 3.108732 3.099940 12 Si 2.869860 1.958928 3.344056 4.954396 3.897475 13 C 4.477191 3.182125 3.652914 5.477797 3.382086 14 C 3.723906 3.154681 4.826639 6.158481 5.105758 15 C 3.344273 3.122926 4.343525 5.911779 5.303509 16 C 4.288704 5.803848 6.950790 6.823215 8.670507 17 H 2.154860 2.766358 4.668443 5.394602 5.702365 18 H 3.391933 4.675775 6.354541 6.669371 7.742529 19 H 3.389729 4.695048 5.182417 4.859746 7.036581 20 H 2.153864 2.803199 2.791099 2.747697 4.664137 21 H 2.089402 1.101131 2.411079 3.259247 3.073983 22 H 4.597455 4.050547 2.464232 1.088607 3.070626 23 H 3.473976 3.510030 2.561296 1.084822 3.991151 24 H 3.628183 3.256703 2.496513 1.088824 3.246894 25 H 5.270879 4.013754 2.455943 3.000643 1.088398 26 H 4.568886 3.186720 2.506034 3.353513 1.088518 27 H 4.995685 3.533720 2.522850 3.957532 1.082926 28 H 4.824318 4.087006 2.477010 3.314017 3.263789 29 H 4.177941 3.353108 2.498281 4.058678 3.350961 30 H 3.677066 3.423917 2.524339 3.356089 4.063453 31 H 5.258401 4.100211 4.717307 6.553247 4.424881 32 H 4.725614 3.432826 3.385221 5.263985 3.140498 33 H 4.871507 3.445668 3.752654 5.433741 2.985647 34 H 4.748482 4.036505 5.523516 6.988021 5.533554 35 H 3.828129 3.206006 4.808845 5.917932 4.920181 36 H 3.784866 3.646319 5.482377 6.695543 6.013800 37 H 3.120512 3.390497 4.832261 6.167015 6.007226 38 H 3.534065 3.299262 4.073287 5.644870 5.165533 39 H 4.390144 4.071404 5.238780 6.901087 5.966454 40 H 4.736352 6.242724 7.256712 6.847152 8.960251 41 H 4.756946 6.233154 7.233330 7.163998 9.029244 42 H 4.756792 6.239046 7.593129 7.601865 9.231169 11 12 13 14 15 11 C 0.000000 12 Si 3.976744 0.000000 13 C 4.054921 1.878630 0.000000 14 C 5.793273 1.892037 3.033892 0.000000 15 C 4.228953 1.883390 3.052321 3.102023 0.000000 16 C 7.269696 6.670757 8.465157 6.996063 6.172834 17 H 5.681358 2.939669 4.752536 2.557652 3.494582 18 H 7.062143 5.075260 6.952792 4.821173 4.896708 19 H 5.226402 5.988113 7.491226 6.938871 5.618436 20 H 2.968361 4.367654 5.531658 5.690134 4.466955 21 H 4.004286 2.408733 3.474655 2.991101 3.929567 22 H 3.365516 5.746201 5.983009 7.017274 6.718712 23 H 3.332948 5.387191 6.139455 6.617672 6.063602 24 H 4.049293 5.120499 5.738388 6.017719 6.293086 25 H 3.435404 4.962127 4.389192 6.181222 6.280800 26 H 4.038711 3.938979 3.534007 4.758034 5.593685 27 H 3.223078 3.782633 2.774178 5.060706 5.097729 28 H 1.088260 4.949162 4.757217 6.747187 5.261466 29 H 1.087817 3.599333 3.413643 5.480830 3.666516 30 H 1.087700 4.351316 4.779785 6.142715 4.239393 31 H 4.945514 2.441466 1.089173 3.187443 3.197043 32 H 3.362735 2.516748 1.085326 4.011250 3.291651 33 H 4.508039 2.508899 1.085675 3.240249 4.019173 34 H 6.374887 2.464787 2.984471 1.088194 3.519417 35 H 6.080060 2.523571 3.505173 1.088250 4.021336 36 H 6.354183 2.530722 3.946666 1.086822 3.163541 37 H 4.803701 2.519949 4.020563 3.322994 1.086502 38 H 3.517909 2.493000 3.302590 4.050428 1.088171 39 H 5.037228 2.473564 3.189176 3.324889 1.088121 40 H 7.700428 7.332366 9.104074 7.630426 7.025487 41 H 7.275162 7.030919 8.759578 7.552301 6.287011 42 H 7.981194 6.871067 8.720607 6.940666 6.330824 16 17 18 19 20 16 C 0.000000 17 H 4.561242 0.000000 18 H 2.617862 2.427538 0.000000 19 H 2.588722 4.845121 4.115669 0.000000 20 H 4.541341 4.273675 4.844473 2.423586 0.000000 21 H 6.217008 2.736647 4.841103 5.324914 3.558378 22 H 7.811548 6.445795 7.754847 5.710150 3.618002 23 H 6.131811 5.475732 6.363864 4.000331 2.155807 24 H 6.866084 5.188111 6.509891 5.198654 3.336326 25 H 9.306241 6.644547 8.579415 7.484676 5.097897 26 H 8.772661 5.458050 7.611488 7.374561 5.119643 27 H 9.222409 6.058273 8.185715 7.635257 5.262093 28 H 8.146317 6.706201 8.079919 5.938649 3.711168 29 H 7.663406 5.742136 7.241136 5.828078 3.702745 30 H 6.543178 5.637780 6.660961 4.388394 2.376818 31 H 9.015402 5.227766 7.369192 8.229935 6.416270 32 H 8.694276 5.407703 7.468949 7.436758 5.353951 33 H 9.018638 5.079296 7.415150 8.030854 5.971486 34 H 7.989744 3.608078 5.771271 7.945564 6.628766 35 H 7.190436 2.638550 4.981266 7.126810 5.828362 36 H 6.407630 2.140798 4.076960 6.719081 5.844675 37 H 5.263461 3.025929 3.986640 5.051858 4.360625 38 H 6.308759 4.238913 5.459615 5.370259 4.099856 39 H 7.012902 4.222900 5.599965 6.629840 5.543683 40 H 1.079442 5.115791 3.249875 2.762609 4.811755 41 H 1.079006 5.256154 3.440198 2.497936 4.663759 42 H 1.077700 4.534914 2.238265 3.615688 5.376069 21 22 23 24 25 21 H 0.000000 22 H 4.157650 0.000000 23 H 3.802497 1.744086 0.000000 24 H 3.026897 1.748078 1.753659 0.000000 25 H 3.969902 2.682633 4.016429 3.301531 0.000000 26 H 2.775353 3.542826 4.389468 3.240793 1.748038 27 H 3.632341 4.006949 4.879544 4.296912 1.746955 28 H 4.820882 3.210377 3.579163 4.325965 3.259139 29 H 4.255009 4.342394 4.352922 4.907111 3.849229 30 H 4.386934 3.731718 3.222103 4.329925 4.389839 31 H 4.386113 7.065136 7.181020 6.807991 5.401549 32 H 3.923606 5.637338 5.902504 5.710121 4.015484 33 H 3.420153 5.857872 6.237289 5.549261 3.963723 34 H 3.883745 7.770986 7.520969 6.875922 6.609835 35 H 2.668000 6.762424 6.451663 5.596728 5.945790 36 H 3.575095 7.634790 7.009199 6.545830 7.079701 37 H 4.160729 7.069778 6.166930 6.484933 6.971836 38 H 4.277177 6.360466 5.728248 6.201353 6.038180 39 H 4.774161 7.663177 7.108546 7.273272 6.962238 40 H 6.546171 7.797260 6.092824 6.800929 9.512626 41 H 6.795403 8.097732 6.399753 7.356694 9.636861 42 H 6.581149 8.628742 6.997672 7.573086 9.943714 26 27 28 29 30 26 H 0.000000 27 H 1.756035 0.000000 28 H 4.307185 3.368690 0.000000 29 H 4.270721 3.127496 1.750253 0.000000 30 H 4.924898 4.273203 1.749833 1.751489 0.000000 31 H 4.532634 3.719877 5.641706 4.166623 5.606142 32 H 3.611980 2.379930 3.942491 2.591838 4.164192 33 H 2.888304 2.384720 5.085534 4.030369 5.349105 34 H 5.174943 5.299420 7.278680 5.915908 6.813936 35 H 4.365269 5.029328 6.972962 5.918740 6.490007 36 H 5.700713 6.027071 7.371083 6.065632 6.538112 37 H 6.233261 5.946883 5.874523 4.411481 4.609711 38 H 5.657573 4.935296 4.507194 2.891962 3.433772 39 H 6.229494 5.596583 6.007002 4.310712 5.119089 40 H 9.021060 9.613058 8.505301 8.215342 6.983313 41 H 9.250059 9.525041 8.115609 7.638312 6.437258 42 H 9.255658 9.734980 8.916079 8.277973 7.312099 31 32 33 34 35 31 H 0.000000 32 H 1.748249 0.000000 33 H 1.749640 1.758925 0.000000 34 H 2.794140 4.037988 3.135831 0.000000 35 H 3.830570 4.484993 3.392163 1.746307 0.000000 36 H 4.007917 4.856280 4.284717 1.740989 1.763097 37 H 4.181401 4.325547 4.907982 3.898931 4.201756 38 H 3.563503 3.176203 4.315583 4.470931 4.886129 39 H 2.953720 3.487859 4.196484 3.416181 4.364151 40 H 9.731277 9.326170 9.571237 8.664431 7.692523 41 H 9.282304 8.883024 9.403668 8.507340 7.859177 42 H 9.174122 9.054796 9.279485 7.885983 7.157284 36 37 38 39 40 36 H 0.000000 37 H 3.039399 0.000000 38 H 4.204617 1.757492 0.000000 39 H 3.354893 1.750066 1.751719 0.000000 40 H 7.096460 6.172956 7.141550 7.917804 0.000000 41 H 6.981198 5.382249 6.276210 7.096636 1.774321 42 H 6.215297 5.337589 6.615824 7.062883 1.765618 41 42 41 H 0.000000 42 H 1.761070 0.000000 Interatomic angles: C1-C2-N3=121.3985 C2-N3-C4=119.3041 N3-C4-C5=121.5648 C2-C1-C6=121.2585 C1-C6-C7=121.2373 C6-C7-Si8=118.0219 C7-Si8-C9=109.776 C7-Si8-C10=109.0314 C9-Si8-C10=105.1412 C7-Si8-C11=111.1515 C9-Si8-C11=110.7955 C10-Si8-C11=110.7636 C6-C7-Si12=110.6029 Si8-C7-Si12=118.443 C7-Si12-C13=112.0175 C7-Si12-C14=109.996 C13-Si12-C14=107.1434 C7-Si12-C15=108.7193 C13-Si12-C15=108.4563 C14-Si12-C15=110.4974 C2-N3-C16=120.9818 C4-N3-C16=119.7129 C2-C1-H17=118.107 C6-C1-H17=120.6012 C1-C2-H18=121.7238 N3-C2-H18=116.876 N3-C4-H19=116.7188 C5-C4-H19=121.7143 C4-C5-H20=117.8675 C6-C7-H21=104.6854 Si8-C7-H21=101.6958 Si12-C7-H21=100.0402 Si8-C9-H22=108.4662 Si8-C9-H23=116.0173 H22-C9-H23=106.7308 Si8-C9-H24=110.8192 H22-C9-H24=106.7998 H23-C9-H24=107.5653 Si8-C10-H25=108.5304 Si8-C10-H26=112.2315 H25-C10-H26=106.8329 Si8-C10-H27=113.8297 H25-C10-H27=107.1349 H26-C10-H27=107.9369 Si8-C11-H28=109.9815 Si8-C11-H29=111.5867 H28-C11-H29=107.0885 Si8-C11-H30=113.5746 H28-C11-H30=107.0596 H29-C11-H30=107.2381 Si12-C13-H31=107.7149 Si12-C13-H32=113.5122 H31-C13-H32=107.0232 Si12-C13-H33=112.8898 H31-C13-H33=107.1216 H32-C13-H33=108.2291 Si12-C14-H34=108.5676 Si12-C14-H35=112.9287 H34-C14-H35=106.7135 Si12-C14-H36=113.5557 H34-C14-H36=106.346 H35-C14-H36=108.3077 Si12-C15-H37=113.3562 Si12-C15-H38=111.2226 H37-C15-H38=107.8338 Si12-C15-H39=109.7846 H37-C15-H39=107.1757 H38-C15-H39=107.2031 N3-C16-H40=109.0631 N3-C16-H41=109.0097 H40-C16-H41=110.5782 N3-C16-H42=108.8056 H40-C16-H42=109.8696 H41-C16-H42=109.4829 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.725412 0.912693 -0.799225 2 6 0 3.071947 0.845550 -0.599913 3 7 0 3.636592 -0.204972 0.020165 4 6 0 2.856167 -1.206736 0.459328 5 6 0 1.504198 -1.189560 0.280340 6 6 0 0.874421 -0.130769 -0.392355 7 6 0 -0.634051 -0.010414 -0.516605 8 14 0 -1.706886 -1.562376 -0.094520 9 6 0 -0.988690 -3.089579 -0.951260 10 6 0 -3.422812 -1.343059 -0.837546 11 6 0 -1.814372 -1.828550 1.767613 12 14 0 -1.240017 1.742337 0.114321 13 6 0 -3.092600 1.777479 0.424084 14 6 0 -0.867184 3.063147 -1.188084 15 6 0 -0.357717 2.141433 1.729695 16 6 0 5.116864 -0.277116 0.218581 17 1 0 1.334269 1.766403 -1.304880 18 1 0 3.727168 1.626382 -0.920999 19 1 0 3.346438 -2.012876 0.963031 20 1 0 0.940096 -2.000588 0.674693 21 1 0 -0.817214 0.100512 -1.596715 22 1 0 -1.717153 -3.895920 -0.886296 23 1 0 -0.060732 -3.473221 -0.540709 24 1 0 -0.824974 -2.897957 -2.010513 25 1 0 -3.889488 -2.322403 -0.925341 26 1 0 -3.386592 -0.920145 -1.839894 27 1 0 -4.083148 -0.727429 -0.239479 28 1 0 -2.466221 -2.672269 1.985654 29 1 0 -2.234466 -0.961268 2.272279 30 1 0 -0.854047 -2.038593 2.233176 31 1 0 -3.348458 2.770497 0.791166 32 1 0 -3.419369 1.066687 1.176366 33 1 0 -3.674656 1.610013 -0.476947 34 1 0 -1.587145 3.871621 -1.077663 35 1 0 -0.965436 2.693559 -2.206926 36 1 0 0.116472 3.512843 -1.081421 37 1 0 0.717412 2.251046 1.617595 38 1 0 -0.538061 1.371862 2.477594 39 1 0 -0.735772 3.078171 2.134173 40 1 0 5.522997 -1.037563 -0.431012 41 1 0 5.321983 -0.511669 1.251618 42 1 0 5.547086 0.680533 -0.024841 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5542045 0.3087545 0.2326787 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1422.4670210320 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.66320139 A.U. after 11 cycles Convg = 0.3334D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000899195 0.012243573 -0.000866897 2 6 0.000007314 0.000059603 -0.000014944 3 7 0.000097926 -0.000012863 -0.000013860 4 6 0.000021665 0.000003438 0.000038007 5 6 0.000006258 0.000260801 -0.000170028 6 6 0.003022601 -0.021045417 0.001586483 7 6 -0.008579941 0.013886918 -0.001181569 8 14 0.000129531 -0.000056976 0.000212456 9 6 -0.000048388 -0.000032558 0.000063491 10 6 0.000003950 0.000060405 -0.000042741 11 6 0.000014100 -0.000015510 -0.000055429 12 14 0.006084116 -0.005045548 0.000551596 13 6 -0.000102170 -0.000022791 0.000010093 14 6 0.000008353 -0.000058272 -0.000045254 15 6 -0.000074451 -0.000129105 -0.000106114 16 6 -0.000018249 0.000005768 0.000008276 17 1 0.000208042 0.000058415 0.000184576 18 1 -0.000000953 -0.000001383 0.000012500 19 1 -0.000006199 -0.000020222 -0.000007602 20 1 0.000225045 0.000075614 -0.000247620 21 1 -0.000006427 -0.000081382 0.000007249 22 1 0.000008547 -0.000043872 -0.000002588 23 1 0.000035342 -0.000042629 0.000061119 24 1 -0.000034633 0.000002522 0.000001189 25 1 -0.000026972 0.000016840 -0.000001296 26 1 -0.000010291 -0.000029062 -0.000013741 27 1 -0.000002009 -0.000045377 0.000004524 28 1 0.000012421 0.000018489 0.000014050 29 1 0.000034226 0.000002036 0.000003697 30 1 -0.000019884 0.000041281 0.000026731 31 1 0.000019699 -0.000024036 -0.000013673 32 1 0.000008773 0.000043422 -0.000005642 33 1 -0.000033210 -0.000038154 0.000022657 34 1 -0.000024327 0.000007173 0.000016715 35 1 0.000040743 -0.000012346 0.000007636 36 1 -0.000044833 -0.000025480 -0.000032024 37 1 0.000036979 0.000099061 -0.000060786 38 1 -0.000078983 -0.000004440 0.000032119 39 1 0.000010242 -0.000110209 0.000014108 40 1 -0.000001622 -0.000003007 0.000010187 41 1 -0.000007282 0.000018226 -0.000020872 42 1 -0.000015855 -0.000002945 0.000013220 ------------------------------------------------------------------- Cartesian Forces: Max 0.021045417 RMS 0.002727261 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000393( 1) 3 N 2 0.000054( 2) 1 -0.001409( 42) 4 C 3 0.000403( 3) 2 -0.000257( 43) 1 0.001617( 82) 0 5 C 4 0.000428( 4) 3 0.000291( 44) 2 0.000735( 83) 0 6 C 1 -0.000524( 5) 2 -0.002352( 45) 3 0.001472( 84) 0 7 C 6 -0.000093( 6) 1 0.002558( 46) 2 0.000712( 85) 0 8 Si 7 -0.000061( 7) 6 -0.001270( 47) 1 0.000195( 86) 0 9 C 8 -0.000070( 8) 7 -0.000283( 48) 6 0.000484( 87) 0 10 C 8 0.000058( 9) 7 -0.000126( 49) 6 -0.000145( 88) 0 11 C 8 -0.000015( 10) 7 0.000208( 50) 6 -0.000207( 89) 0 12 Si 7 0.000181( 11) 6 -0.000062( 51) 1 -0.027380( 90) 0 13 C 12 -0.000020( 12) 7 0.000329( 52) 6 -0.000223( 91) 0 14 C 12 -0.000011( 13) 7 0.000292( 53) 6 0.000108( 92) 0 15 C 12 0.000031( 14) 7 0.000497( 54) 6 0.000035( 93) 0 16 C 3 0.000011( 15) 2 -0.000094( 55) 1 -0.000005( 94) 0 17 H 1 -0.000270( 16) 2 -0.000131( 56) 3 0.000107( 95) 0 18 H 2 0.000007( 17) 1 0.000020( 57) 6 0.000002( 96) 0 19 H 4 -0.000009( 18) 3 0.000006( 58) 2 0.000037( 97) 0 20 H 5 0.000307( 19) 4 0.000257( 59) 3 -0.000147( 98) 0 21 H 7 -0.000064( 20) 6 0.000032( 60) 1 -0.000098( 99) 0 22 H 9 -0.000001( 21) 8 -0.000070( 61) 7 -0.000057( 100) 0 23 H 9 0.000073( 22) 8 -0.000066( 62) 7 0.000038( 101) 0 24 H 9 0.000023( 23) 8 -0.000048( 63) 7 0.000021( 102) 0 25 H 10 -0.000014( 24) 8 0.000030( 64) 7 -0.000048( 103) 0 26 H 10 -0.000009( 25) 8 0.000028( 65) 7 -0.000056( 104) 0 27 H 10 0.000035( 26) 8 -0.000060( 66) 7 -0.000002( 105) 0 28 H 11 0.000005( 27) 8 -0.000018( 67) 7 0.000047( 106) 0 29 H 11 -0.000019( 28) 8 0.000056( 68) 7 0.000020( 107) 0 30 H 11 0.000012( 29) 8 -0.000106( 69) 7 -0.000008( 108) 0 31 H 13 0.000009( 30) 12 0.000043( 70) 7 -0.000050( 109) 0 32 H 13 -0.000006( 31) 12 -0.000005( 71) 7 -0.000083( 110) 0 33 H 13 -0.000037( 32) 12 -0.000006( 72) 7 -0.000078( 111) 0 34 H 14 -0.000002( 33) 12 0.000058( 73) 7 0.000021( 112) 0 35 H 14 -0.000018( 34) 12 -0.000078( 74) 7 -0.000019( 113) 0 36 H 14 -0.000005( 35) 12 0.000078( 75) 7 -0.000089( 114) 0 37 H 15 -0.000052( 36) 12 -0.000198( 76) 7 -0.000101( 115) 0 38 H 15 -0.000075( 37) 12 0.000083( 77) 7 0.000011( 116) 0 39 H 15 0.000074( 38) 12 0.000160( 78) 7 0.000060( 117) 0 40 H 16 0.000000( 39) 3 0.000022( 79) 2 0.000001( 118) 0 41 H 16 -0.000025( 40) 3 -0.000027( 80) 2 0.000012( 119) 0 42 H 16 0.000019( 41) 3 0.000015( 81) 2 0.000000( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.027379766 RMS 0.002539072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 7 out of a maximum of 130 on scan point 17 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 3 4 6 5 7 Trust test= 2.73D-01 RLast= 1.03D-01 DXMaxT set to 1.09D-01 Eigenvalues --- 0.00087 0.00247 0.00498 0.00687 0.00770 Eigenvalues --- 0.00984 0.01371 0.01934 0.03611 0.04165 Eigenvalues --- 0.04951 0.07202 0.07678 0.07773 0.07862 Eigenvalues --- 0.08057 0.08195 0.08232 0.08311 0.08523 Eigenvalues --- 0.09084 0.09139 0.09302 0.09407 0.09746 Eigenvalues --- 0.10434 0.11003 0.13035 0.13361 0.15854 Eigenvalues --- 0.17146 0.17777 0.17893 0.18324 0.18720 Eigenvalues --- 0.18864 0.19509 0.19720 0.19915 0.20168 Eigenvalues --- 0.20613 0.21138 0.21760 0.22083 0.22741 Eigenvalues --- 0.23250 0.24451 0.26556 0.28312 0.28958 Eigenvalues --- 0.29932 0.30181 0.30255 0.30678 0.31181 Eigenvalues --- 0.31559 0.31710 0.31944 0.32363 0.32577 Eigenvalues --- 0.33081 0.33156 0.33324 0.33695 0.33890 Eigenvalues --- 0.34050 0.34194 0.34455 0.35089 0.35139 Eigenvalues --- 0.35484 0.36036 0.36394 0.36553 0.37616 Eigenvalues --- 0.38105 0.38352 0.38379 0.38406 0.38443 Eigenvalues --- 0.38476 0.38505 0.38529 0.38586 0.38623 Eigenvalues --- 0.38675 0.38816 0.39033 0.39264 0.39289 Eigenvalues --- 0.39489 0.39775 0.40124 0.40438 0.40644 Eigenvalues --- 0.40817 0.41167 0.41248 0.41312 0.41611 Eigenvalues --- 0.42863 0.43868 0.45442 0.47258 0.49009 Eigenvalues --- 0.50032 0.50733 0.51864 0.55224 0.56450 Eigenvalues --- 0.61124 0.62616 0.68231 0.76292 0.83556 Eigenvalues --- 0.99074 2.14320 3.47869 24.156761000.00000 RFO step: Lambda=-2.19344298D-05. Quartic linear search produced a step of -0.21460. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57543 -0.00039 0.00000 0.00016 0.00016 2.57559 r2 2.54020 0.00005 0.00001 0.00006 0.00007 2.54027 r3 2.53918 0.00040 0.00005 0.00012 0.00017 2.53934 r4 2.57735 0.00043 -0.00004 -0.00007 -0.00011 2.57724 r5 2.65810 -0.00052 -0.00005 -0.00057 -0.00062 2.65748 r6 2.86928 -0.00009 -0.00014 0.00015 0.00001 2.86929 r7 3.65344 -0.00006 -0.00021 -0.00012 -0.00032 3.65312 r8 3.57661 -0.00007 -0.00012 -0.00011 -0.00023 3.57638 r9 3.55780 0.00006 -0.00015 0.00077 0.00061 3.55841 r10 3.56049 -0.00001 0.00001 0.00003 0.00004 3.56053 r11 3.70184 0.00018 0.00015 0.00034 0.00048 3.70232 r12 3.55010 -0.00002 0.00007 -0.00004 0.00003 3.55013 r13 3.57543 -0.00001 -0.00006 0.00018 0.00012 3.57555 r14 3.55909 0.00003 0.00008 0.00003 0.00011 3.55920 r15 2.82562 0.00001 0.00000 0.00002 0.00002 2.82564 r16 2.01546 -0.00027 0.00000 -0.00041 -0.00041 2.01505 r17 2.01954 0.00001 -0.00001 0.00005 0.00004 2.01958 r18 2.02116 -0.00001 0.00000 -0.00005 -0.00005 2.02111 r19 2.01013 0.00031 0.00007 0.00044 0.00051 2.01064 r20 2.08084 -0.00006 -0.00005 -0.00036 -0.00040 2.08043 r21 2.05717 0.00000 0.00001 -0.00001 0.00000 2.05717 r22 2.05002 0.00007 0.00007 0.00008 0.00016 2.05018 r23 2.05758 0.00002 -0.00002 0.00005 0.00002 2.05760 r24 2.05677 -0.00001 0.00005 -0.00023 -0.00018 2.05660 r25 2.05700 -0.00001 0.00005 -0.00012 -0.00007 2.05693 r26 2.04643 0.00003 -0.00009 0.00045 0.00036 2.04679 r27 2.05651 0.00001 -0.00001 0.00006 0.00005 2.05656 r28 2.05568 -0.00002 -0.00004 -0.00004 -0.00008 2.05560 r29 2.05546 0.00001 0.00004 -0.00004 -0.00001 2.05545 r30 2.05824 0.00001 0.00001 0.00000 0.00000 2.05824 r31 2.05097 -0.00001 -0.00003 -0.00004 -0.00007 2.05090 r32 2.05163 -0.00004 0.00006 -0.00005 0.00001 2.05164 r33 2.05639 0.00000 -0.00002 -0.00002 -0.00003 2.05636 r34 2.05649 -0.00002 0.00001 0.00001 0.00001 2.05651 r35 2.05380 0.00000 -0.00005 -0.00001 -0.00006 2.05373 r36 2.05319 -0.00005 -0.00001 -0.00011 -0.00012 2.05307 r37 2.05635 -0.00008 -0.00005 0.00003 -0.00002 2.05633 r38 2.05625 0.00007 0.00003 0.00005 0.00008 2.05633 r39 2.03985 0.00000 -0.00001 0.00005 0.00004 2.03989 r40 2.03903 -0.00002 0.00002 -0.00016 -0.00014 2.03888 r41 2.03656 0.00002 -0.00001 0.00012 0.00010 2.03666 a1 2.11880 -0.00141 0.00003 0.00028 0.00031 2.11912 a2 2.08225 -0.00026 0.00002 0.00021 0.00023 2.08248 a3 2.12171 0.00029 -0.00006 -0.00039 -0.00044 2.12126 a4 2.11636 -0.00235 -0.00006 -0.00065 -0.00071 2.11565 a5 2.11599 0.00256 0.00040 0.00299 0.00339 2.11938 a6 2.05987 -0.00127 0.00001 -0.00277 -0.00276 2.05711 a7 1.91595 -0.00028 0.00008 -0.00112 -0.00104 1.91491 a8 1.90296 -0.00013 -0.00022 -0.00114 -0.00136 1.90159 a9 1.93996 0.00021 0.00035 0.00086 0.00121 1.94117 a10 1.93038 -0.00006 -0.00046 0.00084 0.00038 1.93077 a11 1.95507 0.00033 -0.00053 0.00066 0.00013 1.95521 a12 1.91979 0.00029 0.00068 0.00001 0.00069 1.92049 a13 1.89751 0.00050 0.00031 0.00088 0.00118 1.89869 a14 2.11153 -0.00009 0.00009 -0.00076 -0.00067 2.11086 a15 2.06136 -0.00013 0.00002 -0.00009 -0.00008 2.06128 a16 2.12448 0.00002 -0.00003 -0.00002 -0.00005 2.12443 a17 2.03713 0.00001 -0.00001 0.00010 0.00009 2.03721 a18 2.05718 0.00026 0.00011 0.00065 0.00075 2.05793 a19 1.82711 0.00003 0.00028 0.00018 0.00046 1.82756 a20 1.89309 -0.00007 -0.00018 -0.00011 -0.00029 1.89280 a21 2.02488 -0.00007 -0.00028 -0.00022 -0.00050 2.02439 a22 1.93416 -0.00005 0.00029 0.00004 0.00033 1.93449 a23 1.89421 0.00003 -0.00012 0.00170 0.00158 1.89579 a24 1.95881 0.00003 -0.00061 0.00145 0.00084 1.95965 a25 1.98670 -0.00006 0.00071 -0.00302 -0.00231 1.98440 a26 1.91954 -0.00002 0.00000 -0.00060 -0.00061 1.91893 a27 1.94756 0.00006 0.00020 0.00062 0.00082 1.94838 a28 1.98225 -0.00011 -0.00024 -0.00008 -0.00032 1.98193 a29 1.87998 0.00004 0.00012 0.00014 0.00026 1.88024 a30 1.98116 0.00000 0.00011 0.00011 0.00022 1.98138 a31 1.97030 -0.00001 -0.00025 -0.00004 -0.00029 1.97001 a32 1.89486 0.00006 -0.00016 0.00058 0.00042 1.89528 a33 1.97098 -0.00008 0.00000 -0.00112 -0.00112 1.96986 a34 1.98192 0.00008 0.00019 0.00090 0.00109 1.98301 a35 1.97844 -0.00020 -0.00069 -0.00099 -0.00169 1.97675 a36 1.94120 0.00008 0.00014 0.00038 0.00052 1.94172 a37 1.91610 0.00016 0.00054 0.00061 0.00115 1.91725 a38 1.90351 0.00002 0.00001 0.00003 0.00004 1.90355 a39 1.90258 -0.00003 0.00004 -0.00029 -0.00025 1.90233 a40 1.89902 0.00002 -0.00003 0.00024 0.00022 1.89923 d1 -0.00644 0.00162 0.00012 0.00124 0.00136 -0.00508 d2 0.01057 0.00074 0.00030 -0.00049 -0.00020 0.01037 d3 -0.02710 0.00147 -0.00022 0.00027 0.00004 -0.02706 d4 3.05821 0.00071 -0.00052 0.00493 0.00441 3.06262 d6 5.45686 0.00048 0.00235 -0.00331 -0.00096 5.45589 d7 3.45521 -0.00015 0.00213 -0.00530 -0.00317 3.45204 d8 1.31925 -0.00021 0.00203 -0.00476 -0.00273 1.31652 d10 3.41397 -0.00022 -0.00066 0.00373 0.00307 3.41704 d11 1.33624 0.00011 -0.00072 0.00467 0.00396 1.34020 d12 5.50558 0.00004 -0.00087 0.00392 0.00305 5.50863 d13 3.12798 -0.00001 0.00066 -0.00177 -0.00111 3.12688 d14 3.15095 0.00011 -0.00018 0.00048 0.00029 3.15124 d15 3.12304 0.00000 -0.00028 0.00023 -0.00005 3.12299 d16 3.16121 0.00004 0.00035 -0.00102 -0.00067 3.16054 d17 3.16982 -0.00015 -0.00015 -0.00181 -0.00195 3.16787 d18 7.36392 -0.00010 -0.00071 -0.00008 -0.00079 7.36313 d19 3.35776 -0.00006 0.00011 0.00222 0.00233 3.36009 d20 1.26253 0.00004 0.00049 0.00249 0.00298 1.26551 d21 5.39867 0.00002 0.00026 0.00250 0.00277 5.40144 d22 2.78201 -0.00005 0.00844 -0.02050 -0.01206 2.76995 d23 0.72539 -0.00006 0.00895 -0.02278 -0.01382 0.71156 d24 4.86230 0.00000 0.00877 -0.02090 -0.01213 4.85016 d25 3.08711 0.00005 0.00046 -0.00458 -0.00412 3.08299 d26 1.01553 0.00002 0.00026 -0.00462 -0.00436 1.01117 d27 5.18063 -0.00001 0.00030 -0.00523 -0.00493 5.17571 d28 3.11995 -0.00005 -0.00482 -0.00303 -0.00785 3.11210 d29 1.05518 -0.00008 -0.00493 -0.00324 -0.00817 1.04701 d30 5.18042 -0.00008 -0.00485 -0.00286 -0.00771 5.17271 d31 2.66912 0.00002 -0.00170 0.00060 -0.00110 2.66802 d32 0.60733 -0.00002 -0.00158 0.00096 -0.00062 0.60672 d33 4.72957 -0.00009 -0.00163 0.00133 -0.00030 4.72927 d34 1.12323 -0.00010 0.00228 -0.00484 -0.00256 1.12068 d35 -1.00093 0.00001 0.00246 -0.00417 -0.00171 -1.00264 d36 3.21437 0.00006 0.00220 -0.00481 -0.00261 3.21176 d37 -1.90119 0.00000 -0.00681 0.03118 0.02437 -1.87682 d38 2.27325 0.00001 -0.00687 0.03157 0.02471 2.29795 d39 0.19039 0.00000 -0.00700 0.03208 0.02509 0.21548 d5 9.32113 0.00020 -0.00034 0.00070 0.00036 9.32149 d9 5.49779 -0.02738 0.00000 0.00000 0.00000 5.49779 Item Value Threshold Converged? Maximum Force 0.002558 0.002500 NO RMS Force 0.000449 0.001667 YES Maximum Displacement 0.025089 0.010000 NO RMS Displacement 0.004772 0.006667 YES Predicted change in Energy=-1.435588D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.362945( 1) 3 3 N 2 1.344254( 2) 1 121.416( 42) 4 4 C 3 1.343763( 3) 2 119.317( 43) 1 -0.291( 82) 0 5 5 C 4 1.363816( 4) 3 121.540( 44) 2 0.594( 83) 0 6 6 C 1 1.406277( 5) 2 121.218( 45) 3 -1.550( 84) 0 7 7 C 6 1.518365( 6) 1 121.431( 46) 2 175.475( 85) 0 8 8 Si 7 1.933147( 7) 6 117.864( 47) 1 534.082( 86) 0 9 9 C 8 1.892537( 8) 7 109.716( 48) 6 312.600( 87) 0 10 10 C 8 1.883032( 9) 7 108.953( 49) 6 197.787( 88) 0 11 11 C 8 1.884151( 10) 7 111.221( 50) 6 75.431( 89) 0 12 12 Si 7 1.959183( 11) 6 110.625( 51) 1 315.000( 90) 0 13 13 C 12 1.878648( 12) 7 112.025( 52) 6 195.782( 91) 0 14 14 C 12 1.892101( 13) 7 110.036( 53) 6 76.788( 92) 0 15 15 C 12 1.883449( 14) 7 108.787( 54) 6 315.621( 93) 0 16 16 C 3 1.495265( 15) 2 120.944( 55) 1 179.157( 94) 0 17 17 H 1 1.066319( 16) 2 118.103( 56) 3 180.553( 95) 0 18 18 H 2 1.068715( 17) 1 121.721( 57) 6 178.934( 96) 0 19 19 H 4 1.069527( 18) 3 116.724( 58) 2 181.086( 97) 0 20 20 H 5 1.063984( 19) 4 117.911( 59) 3 181.505( 98) 0 21 21 H 7 1.100917( 20) 6 104.712( 60) 1 421.876( 99) 0 22 22 H 9 1.088607( 21) 8 108.450( 61) 7 192.519(100) 0 23 23 H 9 1.084906( 22) 8 115.989( 62) 7 72.509(101) 0 24 24 H 9 1.088837( 23) 8 110.838( 63) 7 309.480(102) 0 25 25 H 10 1.088304( 24) 8 108.621( 64) 7 158.707(103) 0 26 26 H 10 1.088479( 25) 8 112.280( 65) 7 40.770(104) 0 27 27 H 10 1.083117( 26) 8 113.697( 66) 7 277.894(105) 0 28 28 H 11 1.088287( 27) 8 109.947( 67) 7 176.642(106) 0 29 29 H 11 1.087777( 28) 8 111.634( 68) 7 57.936(107) 0 30 30 H 11 1.087696( 29) 8 113.556( 69) 7 296.546(108) 0 31 31 H 13 1.089175( 30) 12 107.730( 70) 7 178.310(109) 0 32 32 H 13 1.085291( 31) 12 113.525( 71) 7 59.989(110) 0 33 33 H 13 1.085679( 32) 12 112.873( 72) 7 296.374(111) 0 34 34 H 14 1.088176( 33) 12 108.592( 73) 7 152.866(112) 0 35 35 H 14 1.088258( 34) 12 112.865( 74) 7 34.762(113) 0 36 36 H 14 1.086790( 35) 12 113.618( 75) 7 270.967(114) 0 37 37 H 15 1.086439( 36) 12 113.260( 76) 7 64.210(115) 0 38 38 H 15 1.088161( 37) 12 111.252( 77) 7 -57.447(116) 0 39 39 H 15 1.088165( 38) 12 109.851( 78) 7 184.020(117) 0 40 40 H 16 1.079461( 39) 3 109.066( 79) 2 -107.534(118) 0 41 41 H 16 1.078930( 40) 3 108.995( 80) 2 131.663(119) 0 42 42 H 16 1.077755( 41) 3 108.818( 81) 2 12.346(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.362945 3 7 0 1.147188 0.000000 2.063644 4 6 0 2.319419 -0.005951 1.406731 5 6 0 2.373567 0.000055 0.044004 6 6 0 1.202210 0.032534 -0.728867 7 6 0 1.212720 -0.069428 -2.243769 8 14 0 2.902972 0.161152 -3.153130 9 6 0 3.785806 1.694188 -2.480744 10 6 0 2.574458 0.533204 -4.969573 11 6 0 3.989615 -1.367231 -2.970718 12 14 0 0.011915 -1.494748 -2.847863 13 6 0 0.335970 -1.979228 -4.633804 14 6 0 -1.785971 -0.913787 -2.747184 15 6 0 0.276334 -3.011237 -1.762631 16 6 0 1.134920 0.018872 3.558740 17 1 0 -0.940563 0.009077 -0.502290 18 1 0 -0.909035 -0.007688 1.924859 19 1 0 3.205864 -0.023805 2.004883 20 1 0 3.332277 -0.029877 -0.416476 21 1 0 0.650182 0.812384 -2.587245 22 1 0 4.613633 1.934382 -3.145629 23 1 0 4.202688 1.603497 -1.483244 24 1 0 3.120423 2.556063 -2.481968 25 1 0 3.450999 1.024339 -5.387743 26 1 0 1.736184 1.213923 -5.106338 27 1 0 2.387399 -0.350044 -5.567925 28 1 0 4.909131 -1.238931 -3.538519 29 1 0 3.497477 -2.257501 -3.356045 30 1 0 4.276208 -1.576643 -1.942567 31 1 0 -0.344600 -2.791376 -4.885879 32 1 0 1.343436 -2.343308 -4.807911 33 1 0 0.141841 -1.170975 -5.332188 34 1 0 -2.368367 -1.457794 -3.488128 35 1 0 -1.901732 0.144353 -2.973552 36 1 0 -2.253870 -1.110249 -1.786151 37 1 0 0.004843 -2.847757 -0.723441 38 1 0 1.313719 -3.338737 -1.788487 39 1 0 -0.330953 -3.837167 -2.127520 40 1 0 1.446837 0.993739 3.901638 41 1 0 1.804310 -0.743885 3.925085 42 1 0 0.133901 -0.187297 3.900811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362945 0.000000 3 N 2.361073 1.344254 0.000000 4 C 2.712680 2.319840 1.343763 0.000000 5 C 2.373974 2.715405 2.362827 1.363816 0.000000 6 C 1.406277 2.412891 2.793243 2.410481 1.403731 7 C 2.551472 3.805771 4.308471 3.815096 2.566378 8 Si 4.288991 5.371047 5.506677 4.600086 3.244671 9 C 4.832876 5.654780 5.521235 4.489233 3.352440 10 C 5.622170 6.856597 7.196357 6.404138 5.045846 11 C 5.158635 6.047064 5.940835 4.879006 3.683698 12 Si 3.216323 4.468256 5.257948 5.063858 4.021781 13 C 5.049986 6.323860 7.030735 6.657023 5.472773 14 C 3.401722 4.573604 5.708107 5.910448 5.091913 15 C 3.500111 4.348923 4.946344 4.821908 4.090256 16 C 3.735375 2.471824 1.495265 2.456583 3.726657 17 H 1.066319 2.088981 3.307991 3.777840 3.358865 18 H 2.128729 1.068715 2.060916 3.269767 3.783272 19 H 3.781228 3.269589 2.059652 1.069527 2.130337 20 H 3.358335 3.777737 3.305526 2.085794 1.063984 21 H 2.788645 4.084936 4.747395 4.405436 3.248601 22 H 5.909520 6.734589 6.549398 5.454566 4.351239 23 H 4.736434 5.323024 4.948505 3.806439 2.872142 24 H 4.736102 5.572598 5.575814 4.725198 3.670355 25 H 6.479695 7.650520 7.866384 6.964686 5.631509 26 H 5.528347 6.807316 7.295832 6.651941 5.329704 27 H 6.068277 7.338880 7.739606 6.983469 5.622855 28 H 6.177025 7.046905 6.860860 5.716847 4.560553 29 H 5.347120 6.292656 6.324018 5.398271 4.233209 30 H 4.954324 5.630112 5.322246 4.184960 3.170565 31 H 5.637583 6.852615 7.636301 7.379196 6.283650 32 H 5.514701 6.736124 7.262774 6.711002 5.485763 33 H 5.461093 6.798243 7.555147 7.177197 5.937622 34 H 4.461094 5.591711 6.731008 6.931294 6.089927 35 H 3.532624 4.737365 5.889830 6.085029 5.234944 36 H 3.082680 4.028571 5.255546 5.685854 5.098569 37 H 2.938215 3.530261 4.145180 4.239193 3.782837 38 H 4.008954 4.775410 5.100374 4.725285 3.953331 39 H 4.399969 5.197762 5.871509 5.847532 5.172448 40 H 4.278275 3.086393 2.110812 2.825835 4.089937 41 H 4.383513 3.220786 2.109534 2.674321 3.992529 42 H 3.907600 2.548289 2.106421 3.321116 4.463873 6 7 8 9 10 6 C 0.000000 7 C 1.518365 0.000000 8 Si 2.964150 1.933147 0.000000 9 C 3.536260 3.128461 1.892537 0.000000 10 C 4.485234 3.106043 1.883032 3.001586 0.000000 11 C 3.841207 3.150222 1.884151 3.107072 3.099959 12 Si 2.870459 1.959183 3.345655 4.954426 3.896264 13 C 4.477286 3.182498 3.655560 5.480056 3.381698 14 C 3.728048 3.155711 4.827678 6.157695 5.103541 15 C 3.345214 3.124508 4.347041 5.913806 5.303669 16 C 4.288157 5.803702 6.942295 6.805089 8.664233 17 H 2.154846 2.770476 4.671493 5.393741 5.708476 18 H 3.391347 4.677939 6.351841 6.659373 7.743415 19 H 3.389866 4.693160 5.170209 4.838252 7.025096 20 H 2.153757 2.798765 2.776701 2.727506 4.649951 21 H 2.089610 1.100917 2.412342 3.258997 3.075105 22 H 4.592992 4.049052 2.463892 1.088607 3.073810 23 H 3.469853 3.509557 2.560887 1.084906 3.993889 24 H 3.622306 3.254117 2.496666 1.088837 3.252417 25 H 5.267434 4.011334 2.457421 3.001906 1.088304 26 H 4.565419 3.180457 2.506938 3.365316 1.088479 27 H 4.996751 3.536754 2.521581 3.957917 1.083117 28 H 4.822036 4.087490 2.476577 3.314202 3.261761 29 H 4.173077 3.353347 2.498899 4.057725 3.353129 30 H 3.675865 3.427445 2.524118 3.350890 4.063271 31 H 5.258121 4.100609 4.718746 6.554785 4.425012 32 H 4.722623 3.429642 3.382717 5.261392 3.133029 33 H 4.874770 3.449424 3.761210 5.442276 2.992213 34 H 4.752222 4.037347 5.524511 6.987392 5.530847 35 H 3.832175 3.205946 4.808088 5.915482 4.916460 36 H 3.790552 3.648282 5.484352 6.695148 6.012310 37 H 3.119261 3.389613 4.832813 6.165473 6.005285 38 H 3.535632 3.302403 4.078872 5.649846 5.167271 39 H 4.391060 4.073365 5.243730 6.904228 5.968151 40 H 4.735540 6.241087 7.251434 6.833462 8.954441 41 H 4.756534 6.233749 7.219922 7.134785 9.018815 42 H 4.756420 6.239680 7.585991 7.589508 9.228172 11 12 13 14 15 11 C 0.000000 12 Si 3.981640 0.000000 13 C 4.060729 1.878648 0.000000 14 C 5.797670 1.892101 3.032678 0.000000 15 C 4.236826 1.883449 3.051595 3.101892 0.000000 16 C 7.259779 6.678079 8.470448 7.011856 6.183504 17 H 5.682783 2.944557 4.759443 2.570202 3.491646 18 H 7.057748 5.083145 6.960824 4.839216 4.901427 19 H 5.213029 5.992839 7.492138 6.949289 5.630369 20 H 2.957154 4.368328 5.528442 5.692973 4.476542 21 H 4.006194 2.407938 3.475662 2.989997 3.929354 22 H 3.364616 5.746600 5.985767 7.016107 6.721904 23 H 3.329144 5.387382 6.141128 6.618028 6.065483 24 H 4.048038 5.119158 5.740422 6.015222 6.292942 25 H 3.442633 4.962267 4.392408 6.176953 6.285365 26 H 4.037472 3.925648 3.518536 4.743240 5.582428 27 H 3.216713 3.788405 2.781220 5.068669 5.100863 28 H 1.088287 4.952290 4.760409 6.749542 5.268554 29 H 1.087777 3.604051 3.421290 5.485535 3.671899 30 H 1.087696 4.360099 4.788559 6.151162 4.253167 31 H 4.947873 2.441692 1.089175 3.190127 3.191954 32 H 3.366046 2.516901 1.085291 4.010401 3.295233 33 H 4.518896 2.508702 1.085679 3.234943 4.018257 34 H 6.379644 2.465167 2.982936 1.088176 3.519228 35 H 6.082176 2.522795 3.503333 1.088258 4.020951 36 H 6.360059 2.531571 3.946077 1.086790 3.164844 37 H 4.808391 2.518700 4.019319 3.323068 1.086439 38 H 3.527737 2.493444 3.301527 4.050624 1.088161 39 H 5.047661 2.474546 3.190327 3.323734 1.088165 40 H 7.698648 7.335348 9.106390 7.635217 7.035187 41 H 7.260593 7.046225 8.771355 7.578796 6.310761 42 H 7.967226 6.875239 8.723044 6.957696 6.330048 16 17 18 19 20 16 C 0.000000 17 H 4.560668 0.000000 18 H 2.616873 2.427412 0.000000 19 H 2.589421 4.845601 4.115708 0.000000 20 H 4.542367 4.273879 4.844695 2.424665 0.000000 21 H 6.215928 2.742774 4.843837 5.321500 3.551799 22 H 7.792252 6.445397 7.744763 5.687187 3.598397 23 H 6.110961 5.473343 6.351440 3.976029 2.136240 24 H 6.846145 5.186316 6.498421 5.176374 3.316357 25 H 9.295953 6.647122 8.576079 7.470584 5.083204 26 H 8.767738 5.460209 7.610994 7.366233 5.107773 27 H 9.219588 6.071652 8.193015 7.623892 5.247163 28 H 8.136204 6.707841 8.075612 5.925112 3.700734 29 H 7.653613 5.742603 7.236501 5.814979 3.691973 30 H 6.532820 5.639468 6.656226 4.374849 2.369060 31 H 9.022088 5.235796 7.379272 8.230908 6.412555 32 H 8.696219 5.411907 7.473884 7.433902 5.347163 33 H 9.024996 5.088422 7.424440 8.033483 5.970361 34 H 8.006991 3.620160 5.790758 7.956227 6.631088 35 H 7.204709 2.655048 5.000299 7.134467 5.827850 36 H 6.428582 2.150805 4.098269 6.735056 5.852200 37 H 5.275577 3.017316 3.989318 5.066063 4.371097 38 H 6.316514 4.236030 5.461270 5.381323 4.111635 39 H 7.025054 4.219786 5.605432 6.642858 5.553592 40 H 1.079461 5.105274 3.234292 2.779793 4.821700 41 H 1.078930 5.263357 3.450382 2.483957 4.657643 42 H 1.077755 4.536556 2.241509 3.613617 5.375254 21 22 23 24 25 21 H 0.000000 22 H 4.156877 0.000000 23 H 3.803286 1.744100 0.000000 24 H 3.025490 1.748317 1.753890 0.000000 25 H 3.966396 2.684580 4.018155 3.301362 0.000000 26 H 2.772447 3.555722 4.400252 3.256498 1.748063 27 H 3.640552 4.005276 4.878136 4.301850 1.747181 28 H 4.821978 3.211168 3.578074 4.326403 3.266217 29 H 4.257034 4.343037 4.348794 4.906790 3.860109 30 H 4.389889 3.726729 3.213981 4.325049 4.394919 31 H 4.388667 7.067202 7.181272 6.810307 5.405379 32 H 3.920504 5.635247 5.899661 5.707148 4.014857 33 H 3.424447 5.866959 6.245202 5.557565 3.971526 34 H 3.882903 7.769974 7.521292 6.873880 6.605645 35 H 2.666038 6.758979 6.450896 5.592856 5.937544 36 H 3.573763 7.634171 7.010229 6.542861 7.076261 37 H 4.157747 7.069427 6.165457 6.480781 6.973151 38 H 4.279030 6.366871 5.732800 6.204334 6.046407 39 H 4.774128 7.667872 7.111246 7.273997 6.968964 40 H 6.540119 7.783148 6.079760 6.781753 9.503169 41 H 6.794441 8.066003 6.364938 7.326127 9.621173 42 H 6.584890 8.615210 6.982121 7.562090 9.937225 26 27 28 29 30 26 H 0.000000 27 H 1.755887 0.000000 28 H 4.306060 3.356746 0.000000 29 H 4.268075 3.124592 1.750300 0.000000 30 H 4.924269 4.267945 1.749772 1.751545 0.000000 31 H 4.518925 3.726809 5.641556 4.169768 5.611642 32 H 3.591268 2.374991 3.942739 2.599071 4.171225 33 H 2.877616 2.402505 5.094009 4.043015 5.361631 34 H 5.157907 5.307540 7.280963 5.921579 6.822995 35 H 4.350538 5.037047 6.972842 5.921711 6.495513 36 H 5.687349 6.034990 7.375360 6.071140 6.548580 37 H 6.221299 5.948459 5.879203 4.413331 4.620234 38 H 5.649187 4.936519 4.516501 2.897430 3.450370 39 H 6.217710 5.602308 6.016663 4.319895 5.135184 40 H 9.015311 9.610569 8.504601 8.212774 6.983333 41 H 9.241442 9.519051 8.098788 7.627102 6.421301 42 H 9.255239 9.734562 8.902381 8.262042 7.296167 31 32 33 34 35 31 H 0.000000 32 H 1.748230 0.000000 33 H 1.749719 1.758710 0.000000 34 H 2.797818 4.037753 3.127934 0.000000 35 H 3.834079 4.481568 3.386657 1.746257 0.000000 36 H 4.009965 4.857168 4.279895 1.740869 1.762938 37 H 4.177461 4.327724 4.906212 3.899694 4.201279 38 H 3.555765 3.179415 4.316284 4.470401 4.886248 39 H 2.949985 3.495667 4.195475 3.415220 4.362983 40 H 9.734311 9.327531 9.573534 8.670319 7.694323 41 H 9.297479 8.890207 9.415058 8.536780 7.881301 42 H 9.176934 9.052801 9.285255 7.903919 7.177093 36 37 38 39 40 36 H 0.000000 37 H 3.041392 0.000000 38 H 4.206406 1.757425 0.000000 39 H 3.354135 1.750180 1.751663 0.000000 40 H 7.104431 6.182863 7.153013 7.927733 0.000000 41 H 7.015786 5.410467 6.294350 7.124730 1.774169 42 H 6.236572 5.336517 6.609967 7.062466 1.765969 41 42 41 H 0.000000 42 H 1.760865 0.000000 Interatomic angles: C1-C2-N3=121.4165 C2-N3-C4=119.3171 N3-C4-C5=121.5395 C2-C1-C6=121.218 C1-C6-C7=121.4314 C6-C7-Si8=117.864 C7-Si8-C9=109.7162 C7-Si8-C10=108.9533 C9-Si8-C10=105.3107 C7-Si8-C11=111.2211 C9-Si8-C11=110.7113 C10-Si8-C11=110.7493 C6-C7-Si12=110.6248 Si8-C7-Si12=118.5308 C7-Si12-C13=112.0253 C7-Si12-C14=110.0358 C13-Si12-C14=107.0779 C7-Si12-C15=108.7872 C13-Si12-C15=108.4152 C14-Si12-C15=110.4851 C2-N3-C16=120.9436 C4-N3-C16=119.737 C2-C1-H17=118.1025 C6-C1-H17=120.6456 C1-C2-H18=121.7211 N3-C2-H18=116.8607 N3-C4-H19=116.7238 C5-C4-H19=121.7348 C4-C5-H20=117.9106 C6-C7-H21=104.7117 Si8-C7-H21=101.7984 Si12-C7-H21= 99.982 Si8-C9-H22=108.4496 Si8-C9-H23=115.9887 H22-C9-H23=106.7262 Si8-C9-H24=110.8382 H22-C9-H24=106.8201 H23-C9-H24=107.5789 Si8-C10-H25=108.6208 Si8-C10-H26=112.2796 H25-C10-H26=106.8445 Si8-C10-H27=113.6975 H25-C10-H27=107.148 H26-C10-H27=107.9126 Si8-C11-H28=109.9468 Si8-C11-H29=111.6338 H28-C11-H29=107.0936 Si8-C11-H30=113.5562 H28-C11-H30=107.0525 H29-C11-H30=107.2462 Si12-C13-H31=107.7298 Si12-C13-H32=113.5248 H31-C13-H32=107.0239 Si12-C13-H33=112.8733 H31-C13-H33=107.1282 H32-C13-H33=108.2121 Si12-C14-H34=108.5918 Si12-C14-H35=112.8647 H34-C14-H35=106.7098 Si12-C14-H36=113.6184 H34-C14-H36=106.3389 H35-C14-H36=108.2952 Si12-C15-H37=113.2595 Si12-C15-H38=111.2524 H37-C15-H38=107.8331 Si12-C15-H39=109.8506 H37-C15-H39=107.1871 H38-C15-H39=107.1958 N3-C16-H40=109.0655 N3-C16-H41=108.9954 H40-C16-H41=110.5683 N3-C16-H42=108.818 H40-C16-H42=109.8964 H41-C16-H42=109.4655 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.723652 0.924581 -0.793971 2 6 0 3.070339 0.857926 -0.594954 3 7 0 3.636302 -0.193941 0.021715 4 6 0 2.857445 -1.198898 0.456621 5 6 0 1.505654 -1.183041 0.276617 6 6 0 0.874538 -0.121116 -0.390068 7 6 0 -0.634423 -0.009541 -0.516647 8 14 0 -1.694333 -1.570247 -0.094927 9 6 0 -0.962271 -3.090051 -0.952819 10 6 0 -3.412886 -1.360817 -0.835549 11 6 0 -1.798257 -1.841385 1.766714 12 14 0 -1.252387 1.739523 0.113663 13 6 0 -3.104854 1.761839 0.425410 14 6 0 -0.892335 3.062675 -1.190053 15 6 0 -0.372401 2.148117 1.727992 16 6 0 5.116946 -0.264841 0.217886 17 1 0 1.331946 1.779295 -1.297031 18 1 0 3.724867 1.640324 -0.913699 19 1 0 3.348888 -2.006263 0.957154 20 1 0 0.941830 -1.997192 0.665620 21 1 0 -0.816949 0.101411 -1.596643 22 1 0 -1.684578 -3.902123 -0.890555 23 1 0 -0.032353 -3.466989 -0.540276 24 1 0 -0.797443 -2.895456 -2.011370 25 1 0 -3.869787 -2.343372 -0.936710 26 1 0 -3.382428 -0.923063 -1.831657 27 1 0 -4.078530 -0.760129 -0.227901 28 1 0 -2.446778 -2.688165 1.982937 29 1 0 -2.220563 -0.977273 2.274874 30 1 0 -0.836474 -2.049745 2.230010 31 1 0 -3.366334 2.750714 0.799651 32 1 0 -3.427046 1.043841 1.172756 33 1 0 -3.686556 1.597127 -0.476362 34 1 0 -1.618817 3.865272 -1.079639 35 1 0 -0.989397 2.690641 -2.208127 36 1 0 0.087641 3.520916 -1.086261 37 1 0 0.701892 2.263065 1.613845 38 1 0 -0.547470 1.379535 2.478143 39 1 0 -0.754905 3.083832 2.130771 40 1 0 5.526286 -1.005852 -0.451875 41 1 0 5.323107 -0.526352 1.244141 42 1 0 5.543030 0.701023 0.000828 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5535734 0.3090324 0.2326457 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1422.4477293099 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.66320731 A.U. after 10 cycles Convg = 0.6212D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000766957 0.011937407 -0.000784423 2 6 0.000023024 -0.000016711 0.000049341 3 7 0.000024316 0.000000862 -0.000032774 4 6 -0.000045200 0.000026283 0.000020686 5 6 -0.000022336 -0.000160975 0.000015095 6 6 0.003636906 -0.020025141 0.001370916 7 6 -0.008874020 0.013249203 -0.000891877 8 14 -0.000096857 -0.000097165 -0.000160845 9 6 0.000067535 0.000071887 -0.000085731 10 6 0.000009133 0.000020132 0.000042771 11 6 -0.000013172 0.000010750 0.000002222 12 14 0.005960211 -0.005292940 0.000303293 13 6 0.000021576 0.000019086 -0.000017247 14 6 0.000114445 0.000144799 0.000055129 15 6 -0.000005116 -0.000012075 -0.000001167 16 6 -0.000030987 0.000020867 0.000007745 17 1 -0.000020000 -0.000033135 -0.000025632 18 1 -0.000006061 -0.000007815 0.000001411 19 1 -0.000001977 0.000010887 -0.000010079 20 1 -0.000130461 -0.000069590 0.000154184 21 1 0.000049250 0.000079469 -0.000010246 22 1 0.000000261 0.000016998 -0.000008852 23 1 0.000046242 0.000090979 -0.000140424 24 1 0.000006621 0.000009962 0.000004034 25 1 0.000016499 0.000010354 -0.000003499 26 1 0.000004609 -0.000011482 0.000006035 27 1 0.000000599 0.000019724 0.000005064 28 1 0.000005981 0.000011530 0.000011855 29 1 0.000002082 -0.000002740 -0.000013767 30 1 -0.000010050 -0.000011161 0.000000154 31 1 -0.000000513 0.000007862 0.000002271 32 1 0.000010385 -0.000009079 -0.000001388 33 1 0.000007300 0.000006558 -0.000015276 34 1 0.000031686 -0.000034694 0.000001961 35 1 -0.000019462 0.000002959 0.000020110 36 1 0.000016532 0.000008074 0.000078085 37 1 0.000040858 -0.000010260 0.000039157 38 1 -0.000058151 0.000021184 0.000032136 39 1 -0.000005323 0.000003970 -0.000022555 40 1 0.000007826 -0.000001622 0.000013426 41 1 -0.000001393 0.000003670 -0.000002043 42 1 0.000004158 -0.000008869 -0.000009257 ------------------------------------------------------------------- Cartesian Forces: Max 0.020025141 RMS 0.002640920 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000208( 1) 3 N 2 -0.000085( 2) 1 0.000599( 42) 4 C 3 -0.000262( 3) 2 -0.000075( 43) 1 -0.001077( 82) 0 5 C 4 -0.000176( 4) 3 -0.000205( 44) 2 -0.000502( 83) 0 6 C 1 0.000243( 5) 2 0.001085( 45) 3 -0.000890( 84) 0 7 C 6 0.000189( 6) 1 -0.000812( 46) 2 -0.000272( 85) 0 8 Si 7 0.000212( 7) 6 0.001699( 47) 1 -0.000543( 86) 0 9 C 8 0.000128( 8) 7 0.000856( 48) 6 -0.000837( 87) 0 10 C 8 -0.000046( 9) 7 0.000083( 49) 6 0.000177( 88) 0 11 C 8 -0.000015( 10) 7 -0.000014( 50) 6 0.000045( 89) 0 12 Si 7 -0.000151( 11) 6 -0.000367( 51) 1 -0.027224( 90) 0 13 C 12 0.000030( 12) 7 -0.000153( 52) 6 0.000027( 91) 0 14 C 12 -0.000091( 13) 7 -0.000653( 53) 6 -0.000370( 92) 0 15 C 12 0.000021( 14) 7 0.000015( 54) 6 0.000130( 93) 0 16 C 3 0.000010( 15) 2 -0.000074( 55) 1 0.000000( 94) 0 17 H 1 0.000029( 16) 2 0.000027( 56) 3 -0.000059( 95) 0 18 H 2 0.000006( 17) 1 -0.000004( 57) 6 0.000013( 96) 0 19 H 4 -0.000007( 18) 3 0.000015( 58) 2 -0.000019( 97) 0 20 H 5 -0.000182( 19) 4 -0.000169( 59) 3 0.000130( 98) 0 21 H 7 0.000042( 20) 6 -0.000012( 60) 1 0.000169( 99) 0 22 H 9 0.000009( 21) 8 0.000017( 61) 7 0.000028( 100) 0 23 H 9 -0.000119( 22) 8 0.000222( 62) 7 0.000120( 101) 0 24 H 9 0.000004( 23) 8 0.000025( 63) 7 -0.000001( 102) 0 25 H 10 0.000019( 24) 8 -0.000008( 64) 7 -0.000004( 103) 0 26 H 10 -0.000011( 25) 8 -0.000010( 65) 7 -0.000011( 104) 0 27 H 10 -0.000019( 26) 8 0.000015( 66) 7 0.000004( 105) 0 28 H 11 0.000000( 27) 8 -0.000011( 67) 7 0.000033( 106) 0 29 H 11 0.000006( 28) 8 0.000000( 68) 7 0.000024( 107) 0 30 H 11 0.000000( 29) 8 0.000008( 69) 7 0.000027( 108) 0 31 H 13 -0.000006( 30) 12 -0.000005( 70) 7 0.000010( 109) 0 32 H 13 0.000013( 31) 12 0.000001( 71) 7 0.000009( 110) 0 33 H 13 0.000013( 32) 12 0.000020( 72) 7 0.000014( 111) 0 34 H 14 -0.000001( 33) 12 -0.000088( 73) 7 0.000039( 112) 0 35 H 14 0.000001( 34) 12 0.000045( 74) 7 -0.000033( 113) 0 36 H 14 0.000060( 35) 12 -0.000075( 75) 7 0.000072( 114) 0 37 H 15 0.000026( 36) 12 0.000059( 76) 7 -0.000080( 115) 0 38 H 15 -0.000063( 37) 12 0.000035( 77) 7 0.000049( 116) 0 39 H 15 0.000008( 38) 12 -0.000043( 78) 7 0.000016( 117) 0 40 H 16 0.000005( 39) 3 0.000025( 79) 2 -0.000016( 118) 0 41 H 16 -0.000004( 40) 3 -0.000001( 80) 2 0.000003( 119) 0 42 H 16 -0.000005( 41) 3 -0.000017( 81) 2 0.000018( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.027224116 RMS 0.002502767 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 8 out of a maximum of 130 on scan point 17 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 3 4 6 5 7 8 Trust test= 4.13D-01 RLast= 5.23D-02 DXMaxT set to 1.09D-01 Eigenvalues --- 0.00021 0.00229 0.00315 0.00685 0.00773 Eigenvalues --- 0.01000 0.01307 0.01877 0.03615 0.04166 Eigenvalues --- 0.04942 0.07275 0.07690 0.07775 0.07859 Eigenvalues --- 0.08066 0.08197 0.08234 0.08309 0.08532 Eigenvalues --- 0.09088 0.09157 0.09323 0.09416 0.09756 Eigenvalues --- 0.10435 0.11010 0.13034 0.13382 0.15852 Eigenvalues --- 0.17145 0.17778 0.17894 0.18324 0.18722 Eigenvalues --- 0.18863 0.19509 0.19721 0.19916 0.20170 Eigenvalues --- 0.20615 0.21134 0.21759 0.22086 0.22737 Eigenvalues --- 0.23254 0.24453 0.26558 0.28319 0.28970 Eigenvalues --- 0.29934 0.30181 0.30255 0.30677 0.31180 Eigenvalues --- 0.31563 0.31710 0.31941 0.32365 0.32579 Eigenvalues --- 0.33082 0.33160 0.33326 0.33695 0.33890 Eigenvalues --- 0.34051 0.34196 0.34458 0.35090 0.35139 Eigenvalues --- 0.35495 0.36043 0.36395 0.36568 0.37616 Eigenvalues --- 0.38106 0.38352 0.38380 0.38406 0.38443 Eigenvalues --- 0.38476 0.38505 0.38529 0.38586 0.38624 Eigenvalues --- 0.38675 0.38817 0.39033 0.39266 0.39289 Eigenvalues --- 0.39489 0.39783 0.40130 0.40454 0.40645 Eigenvalues --- 0.40817 0.41168 0.41248 0.41312 0.41611 Eigenvalues --- 0.42878 0.43868 0.45485 0.47258 0.49027 Eigenvalues --- 0.50076 0.50865 0.51869 0.55277 0.56469 Eigenvalues --- 0.61230 0.62891 0.68240 0.76298 0.83549 Eigenvalues --- 0.99093 2.14382 3.47933 24.156801000.00000 RFO step: Lambda=-1.26642920D-05. Quartic linear search produced a step of -0.35442. Maximum step size ( 0.109) exceeded in Quadratic search. -- Step size scaled by 0.558 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57559 0.00021 -0.00006 -0.00026 -0.00032 2.57527 r2 2.54027 -0.00009 -0.00003 0.00024 0.00021 2.54048 r3 2.53934 -0.00026 -0.00006 -0.00044 -0.00050 2.53885 r4 2.57724 -0.00018 0.00004 0.00034 0.00038 2.57762 r5 2.65748 0.00024 0.00022 0.00040 0.00062 2.65810 r6 2.86929 0.00019 0.00000 0.00017 0.00017 2.86946 r7 3.65312 0.00021 0.00011 -0.00023 -0.00011 3.65301 r8 3.57638 0.00013 0.00008 0.00046 0.00054 3.57692 r9 3.55841 -0.00005 -0.00022 0.00061 0.00039 3.55880 r10 3.56053 -0.00002 -0.00001 -0.00012 -0.00013 3.56039 r11 3.70232 -0.00015 -0.00017 -0.00011 -0.00028 3.70204 r12 3.55013 0.00003 -0.00001 -0.00007 -0.00009 3.55004 r13 3.57555 -0.00009 -0.00004 -0.00010 -0.00014 3.57541 r14 3.55920 0.00002 -0.00004 0.00002 -0.00002 3.55918 r15 2.82564 0.00001 -0.00001 0.00003 0.00002 2.82566 r16 2.01505 0.00003 0.00015 0.00018 0.00032 2.01537 r17 2.01958 0.00001 -0.00001 0.00006 0.00004 2.01962 r18 2.02111 -0.00001 0.00002 -0.00007 -0.00006 2.02106 r19 2.01064 -0.00018 -0.00018 -0.00030 -0.00048 2.01016 r20 2.08043 0.00004 0.00014 0.00007 0.00021 2.08064 r21 2.05717 0.00001 0.00000 -0.00006 -0.00006 2.05711 r22 2.05018 -0.00012 -0.00006 -0.00004 -0.00010 2.05008 r23 2.05760 0.00000 -0.00001 0.00005 0.00004 2.05765 r24 2.05660 0.00002 0.00006 -0.00013 -0.00007 2.05652 r25 2.05693 -0.00001 0.00003 -0.00017 -0.00015 2.05678 r26 2.04679 -0.00002 -0.00013 0.00034 0.00021 2.04700 r27 2.05656 0.00000 -0.00002 0.00004 0.00002 2.05658 r28 2.05560 0.00001 0.00003 0.00012 0.00015 2.05575 r29 2.05545 0.00000 0.00000 -0.00014 -0.00014 2.05531 r30 2.05824 -0.00001 0.00000 -0.00002 -0.00002 2.05823 r31 2.05090 0.00001 0.00002 0.00008 0.00011 2.05101 r32 2.05164 0.00001 0.00000 -0.00012 -0.00013 2.05151 r33 2.05636 0.00000 0.00001 0.00004 0.00005 2.05640 r34 2.05651 0.00000 -0.00001 -0.00010 -0.00010 2.05641 r35 2.05373 0.00006 0.00002 0.00019 0.00021 2.05394 r36 2.05307 0.00003 0.00004 -0.00004 0.00000 2.05307 r37 2.05633 -0.00006 0.00001 -0.00003 -0.00002 2.05631 r38 2.05633 0.00001 -0.00003 0.00006 0.00003 2.05636 r39 2.03989 0.00001 -0.00001 0.00010 0.00009 2.03997 r40 2.03888 0.00000 0.00005 -0.00019 -0.00014 2.03874 r41 2.03666 -0.00001 -0.00004 0.00008 0.00004 2.03670 a1 2.11912 0.00060 -0.00011 -0.00019 -0.00031 2.11881 a2 2.08248 -0.00007 -0.00008 -0.00009 -0.00017 2.08231 a3 2.12126 -0.00020 0.00016 0.00025 0.00040 2.12167 a4 2.11565 0.00109 0.00025 0.00028 0.00053 2.11618 a5 2.11938 -0.00081 -0.00120 -0.00194 -0.00314 2.11623 a6 2.05711 0.00170 0.00098 0.00305 0.00403 2.06114 a7 1.91491 0.00086 0.00037 -0.00082 -0.00045 1.91445 a8 1.90159 0.00008 0.00048 -0.00077 -0.00028 1.90131 a9 1.94117 -0.00001 -0.00043 0.00090 0.00047 1.94164 a10 1.93077 -0.00037 -0.00014 -0.00105 -0.00118 1.92958 a11 1.95521 -0.00015 -0.00005 0.00115 0.00111 1.95632 a12 1.92049 -0.00065 -0.00025 -0.00239 -0.00264 1.91785 a13 1.89869 0.00001 -0.00042 -0.00020 -0.00062 1.89807 a14 2.11086 -0.00007 0.00024 -0.00103 -0.00079 2.11007 a15 2.06128 0.00003 0.00003 0.00022 0.00025 2.06153 a16 2.12443 0.00000 0.00002 0.00022 0.00023 2.12467 a17 2.03721 0.00001 -0.00003 0.00020 0.00017 2.03739 a18 2.05793 -0.00017 -0.00027 -0.00052 -0.00079 2.05714 a19 1.82756 -0.00001 -0.00016 -0.00071 -0.00087 1.82670 a20 1.89280 0.00002 0.00010 0.00097 0.00107 1.89388 a21 2.02439 0.00022 0.00018 -0.00005 0.00013 2.02451 a22 1.93449 0.00002 -0.00012 -0.00048 -0.00060 1.93389 a23 1.89579 -0.00001 -0.00056 0.00049 -0.00007 1.89572 a24 1.95965 -0.00001 -0.00030 0.00195 0.00165 1.96130 a25 1.98440 0.00001 0.00082 -0.00221 -0.00139 1.98300 a26 1.91893 -0.00001 0.00021 -0.00038 -0.00017 1.91877 a27 1.94838 0.00000 -0.00029 -0.00017 -0.00046 1.94791 a28 1.98193 0.00001 0.00011 0.00066 0.00078 1.98271 a29 1.88024 -0.00001 -0.00009 0.00024 0.00015 1.88039 a30 1.98138 0.00000 -0.00008 -0.00061 -0.00069 1.98069 a31 1.97001 0.00002 0.00010 0.00049 0.00059 1.97060 a32 1.89528 -0.00009 -0.00015 0.00002 -0.00013 1.89515 a33 1.96986 0.00005 0.00040 0.00070 0.00110 1.97096 a34 1.98301 -0.00007 -0.00039 -0.00054 -0.00093 1.98209 a35 1.97675 0.00006 0.00060 0.00091 0.00151 1.97826 a36 1.94172 0.00004 -0.00018 -0.00125 -0.00144 1.94029 a37 1.91725 -0.00004 -0.00041 0.00030 -0.00011 1.91715 a38 1.90355 0.00003 -0.00001 0.00029 0.00027 1.90383 a39 1.90233 0.00000 0.00009 -0.00035 -0.00026 1.90207 a40 1.89923 -0.00002 -0.00008 0.00005 -0.00003 1.89921 d1 -0.00508 -0.00108 -0.00048 -0.00037 -0.00085 -0.00593 d2 0.01037 -0.00050 0.00007 -0.00107 -0.00100 0.00937 d3 -0.02706 -0.00089 -0.00002 0.00120 0.00119 -0.02587 d4 3.06262 -0.00027 -0.00156 0.00184 0.00028 3.06289 d6 5.45589 -0.00084 0.00034 -0.00954 -0.00919 5.44670 d7 3.45204 0.00018 0.00112 -0.00814 -0.00702 3.44503 d8 1.31652 0.00004 0.00097 -0.00804 -0.00707 1.30945 d10 3.41704 0.00003 -0.00109 0.00749 0.00640 3.42344 d11 1.34020 -0.00037 -0.00140 0.00595 0.00455 1.34474 d12 5.50863 0.00013 -0.00108 0.00819 0.00711 5.51573 d13 3.12688 0.00000 0.00039 -0.00459 -0.00420 3.12268 d14 3.15124 -0.00006 -0.00010 0.00045 0.00035 3.15159 d15 3.12299 0.00001 0.00002 0.00102 0.00104 3.12403 d16 3.16054 -0.00002 0.00024 -0.00123 -0.00099 3.15955 d17 3.16787 0.00013 0.00069 0.00002 0.00071 3.16858 d18 7.36313 0.00017 0.00028 0.00170 0.00198 7.36511 d19 3.36009 0.00003 -0.00082 0.00598 0.00515 3.36524 d20 1.26551 0.00012 -0.00106 0.00542 0.00436 1.26987 d21 5.40144 0.00000 -0.00098 0.00636 0.00538 5.40682 d22 2.76995 0.00000 0.00427 -0.03594 -0.03167 2.73829 d23 0.71156 -0.00001 0.00490 -0.03762 -0.03272 0.67884 d24 4.85016 0.00000 0.00430 -0.03685 -0.03255 4.81761 d25 3.08299 0.00003 0.00146 -0.00338 -0.00191 3.08107 d26 1.01117 0.00002 0.00154 -0.00307 -0.00153 1.00964 d27 5.17571 0.00003 0.00175 -0.00352 -0.00177 5.17394 d28 3.11210 0.00001 0.00278 0.00306 0.00584 3.11794 d29 1.04701 0.00001 0.00289 0.00331 0.00621 1.05322 d30 5.17271 0.00001 0.00273 0.00366 0.00639 5.17910 d31 2.66802 0.00004 0.00039 0.00152 0.00191 2.66992 d32 0.60672 -0.00003 0.00022 0.00063 0.00085 0.60757 d33 4.72927 0.00007 0.00011 0.00092 0.00102 4.73029 d34 1.12068 -0.00008 0.00091 -0.00032 0.00058 1.12126 d35 -1.00264 0.00005 0.00061 0.00042 0.00102 -1.00162 d36 3.21176 0.00002 0.00092 0.00091 0.00184 3.21360 d37 -1.87682 -0.00002 -0.00864 0.04833 0.03969 -1.83712 d38 2.29795 0.00000 -0.00876 0.04877 0.04002 2.33797 d39 0.21548 0.00002 -0.00889 0.04982 0.04093 0.25641 d5 9.32149 -0.00054 -0.00013 0.00062 0.00049 9.32198 d9 5.49779 -0.02722 0.00000 0.00000 0.00000 5.49779 Item Value Threshold Converged? Maximum Force 0.001699 0.002500 YES RMS Force 0.000297 0.001667 YES Maximum Displacement 0.040932 0.010000 NO RMS Displacement 0.008452 0.006667 NO Predicted change in Energy=-1.506890D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.362776( 1) 3 3 N 2 1.344366( 2) 1 121.399( 42) 4 4 C 3 1.343499( 3) 2 119.307( 43) 1 -0.340( 82) 0 5 5 C 4 1.364015( 4) 3 121.563( 44) 2 0.537( 83) 0 6 6 C 1 1.406605( 5) 2 121.248( 45) 3 -1.482( 84) 0 7 7 C 6 1.518454( 6) 1 121.251( 46) 2 175.491( 85) 0 8 8 Si 7 1.933088( 7) 6 118.095( 47) 1 534.110( 86) 0 9 9 C 8 1.892824( 8) 7 109.690( 48) 6 312.073( 87) 0 10 10 C 8 1.883237( 9) 7 108.937( 49) 6 197.385( 88) 0 11 11 C 8 1.884079( 10) 7 111.248( 50) 6 75.026( 89) 0 12 12 Si 7 1.959033( 11) 6 110.557( 51) 1 315.000( 90) 0 13 13 C 12 1.878603( 12) 7 112.089( 52) 6 196.149( 91) 0 14 14 C 12 1.892027( 13) 7 109.885( 53) 6 77.048( 92) 0 15 15 C 12 1.883437( 14) 7 108.752( 54) 6 316.028( 93) 0 16 16 C 3 1.495275( 15) 2 120.898( 55) 1 178.916( 94) 0 17 17 H 1 1.066489( 16) 2 118.117( 56) 3 180.573( 95) 0 18 18 H 2 1.068737( 17) 1 121.735( 57) 6 178.994( 96) 0 19 19 H 4 1.069498( 18) 3 116.734( 58) 2 181.029( 97) 0 20 20 H 5 1.063730( 19) 4 117.866( 59) 3 181.546( 98) 0 21 21 H 7 1.101028( 20) 6 104.662( 60) 1 421.990( 99) 0 22 22 H 9 1.088576( 21) 8 108.511( 61) 7 192.814(100) 0 23 23 H 9 1.084854( 22) 8 115.996( 62) 7 72.758(101) 0 24 24 H 9 1.088859( 23) 8 110.804( 63) 7 309.788(102) 0 25 25 H 10 1.088266( 24) 8 108.617( 64) 7 156.892(103) 0 26 26 H 10 1.088402( 25) 8 112.374( 65) 7 38.895(104) 0 27 27 H 10 1.083227( 26) 8 113.618( 66) 7 276.029(105) 0 28 28 H 11 1.088297( 27) 8 109.937( 67) 7 176.533(106) 0 29 29 H 11 1.087855( 28) 8 111.607( 68) 7 57.848(107) 0 30 30 H 11 1.087624( 29) 8 113.601( 69) 7 296.445(108) 0 31 31 H 13 1.089166( 30) 12 107.738( 70) 7 178.645(109) 0 32 32 H 13 1.085346( 31) 12 113.485( 71) 7 60.345(110) 0 33 33 H 13 1.085612( 32) 12 112.907( 72) 7 296.741(111) 0 34 34 H 14 1.088201( 33) 12 108.584( 73) 7 152.975(112) 0 35 35 H 14 1.088203( 34) 12 112.928( 74) 7 34.811(113) 0 36 36 H 14 1.086899( 35) 12 113.565( 75) 7 271.026(114) 0 37 37 H 15 1.086438( 36) 12 113.346( 76) 7 64.243(115) 0 38 38 H 15 1.088151( 37) 12 111.170( 77) 7 -57.388(116) 0 39 39 H 15 1.088180( 38) 12 109.845( 78) 7 184.126(117) 0 40 40 H 16 1.079507( 39) 3 109.081( 79) 2 -105.259(118) 0 41 41 H 16 1.078857( 40) 3 108.981( 80) 2 133.956(119) 0 42 42 H 16 1.077777( 41) 3 108.817( 81) 2 14.691(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.362776 3 7 0 1.147496 0.000000 2.063184 4 6 0 2.319184 -0.006947 1.405848 5 6 0 2.373237 -0.003126 0.042910 6 6 0 1.202142 0.031105 -0.729675 7 6 0 1.206941 -0.070859 -2.244693 8 14 0 2.890709 0.155224 -3.166994 9 6 0 3.774177 1.696218 -2.513079 10 6 0 2.548963 0.514600 -4.983761 11 6 0 3.980787 -1.370311 -2.981987 12 14 0 0.001284 -1.494679 -2.842138 13 6 0 0.322444 -1.990296 -4.625496 14 6 0 -1.793122 -0.903570 -2.739846 15 6 0 0.260008 -3.005848 -1.748171 16 6 0 1.134546 0.024266 3.558206 17 1 0 -0.940584 0.009405 -0.502606 18 1 0 -0.908923 -0.007554 1.924915 19 1 0 3.205994 -0.023811 2.003434 20 1 0 3.332025 -0.034429 -0.416731 21 1 0 0.646111 0.813291 -2.585294 22 1 0 4.594267 1.936689 -3.187337 23 1 0 4.201175 1.613736 -1.519209 24 1 0 3.104636 2.554897 -2.512598 25 1 0 3.409172 1.032696 -5.403213 26 1 0 1.689115 1.167339 -5.122361 27 1 0 2.390456 -0.375815 -5.579930 28 1 0 4.895236 -1.245135 -3.558617 29 1 0 3.486255 -2.263871 -3.356707 30 1 0 4.276661 -1.572131 -1.955023 31 1 0 -0.365463 -2.797117 -4.874713 32 1 0 1.326689 -2.364922 -4.796155 33 1 0 0.137332 -1.183697 -5.328124 34 1 0 -2.380282 -1.448460 -3.476405 35 1 0 -1.904856 0.154057 -2.970340 36 1 0 -2.258985 -1.093627 -1.776414 37 1 0 -0.011580 -2.837259 -0.709823 38 1 0 1.296845 -3.335217 -1.771798 39 1 0 -0.348522 -3.832284 -2.109877 40 1 0 1.409668 1.011437 3.897525 41 1 0 1.832331 -0.711200 3.927146 42 1 0 0.142247 -0.219187 3.901245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362776 0.000000 3 N 2.360821 1.344366 0.000000 4 C 2.712024 2.319594 1.343499 0.000000 5 C 2.373627 2.715569 2.363040 1.364015 0.000000 6 C 1.406605 2.413392 2.793566 2.410329 1.403397 7 C 2.549583 3.804676 4.308870 3.816755 2.568650 8 Si 4.290705 5.375789 5.515219 4.611272 3.255201 9 C 4.841191 5.669551 5.542453 4.513952 3.373941 10 C 5.621379 6.858612 7.203357 6.414976 5.056316 11 C 5.159134 6.049907 5.946346 4.885978 3.688280 12 Si 3.211201 4.462663 5.254526 5.062745 4.021740 13 C 5.045836 6.318596 7.027121 6.655656 5.472533 14 C 3.396834 4.567628 5.703750 5.907772 5.090489 15 C 3.486951 4.333672 4.934489 4.814712 4.085346 16 C 3.734784 2.471376 1.495275 2.457028 3.727253 17 H 1.066489 2.089123 3.308088 3.777373 3.358445 18 H 2.128731 1.068737 2.061077 3.269573 3.783456 19 H 3.780571 3.269466 2.059502 1.069498 2.130157 20 H 3.358160 3.777594 3.305045 2.085281 1.063730 21 H 2.786153 4.082421 4.745648 4.404678 3.249148 22 H 5.917531 6.749932 6.572591 5.481886 4.373825 23 H 4.749949 5.344142 4.976207 3.837247 2.897553 24 H 4.741246 5.584334 5.594254 4.747020 3.689044 25 H 6.471756 7.646405 7.869480 6.973682 5.639710 26 H 5.518548 6.802411 7.299869 6.662841 5.340228 27 H 6.082033 7.352324 7.752636 6.995873 5.635203 28 H 6.178791 7.052220 6.870266 5.728444 4.568814 29 H 5.342899 6.289086 6.322193 5.397934 4.231687 30 H 4.958179 5.636419 5.330033 4.192490 3.174356 31 H 5.632073 6.845706 7.631993 7.378199 6.284097 32 H 5.509633 6.729442 7.257788 6.708944 5.485425 33 H 5.459753 6.796186 7.553344 7.175765 5.936415 34 H 4.455241 5.584035 6.725348 6.928156 6.088556 35 H 3.532015 4.735832 5.888714 6.084362 5.235118 36 H 3.074846 4.019148 5.248109 5.680431 5.094764 37 H 2.924726 3.513665 4.133166 4.233106 3.779718 38 H 3.993087 4.757208 5.084590 4.713809 3.943934 39 H 4.388559 5.183357 5.859941 5.840392 5.167680 40 H 4.266248 3.071665 2.111054 2.841264 4.100715 41 H 4.391551 3.230981 2.109303 2.662694 3.985127 42 H 3.909986 2.551883 2.106428 3.318299 4.462147 6 7 8 9 10 6 C 0.000000 7 C 1.518454 0.000000 8 Si 2.967691 1.933088 0.000000 9 C 3.545207 3.128145 1.892824 0.000000 10 C 4.488312 3.105846 1.883237 3.000273 0.000000 11 C 3.841581 3.150619 1.884079 3.109046 3.100017 12 Si 2.869247 1.959033 3.343126 4.952254 3.887727 13 C 4.476311 3.183520 3.650544 5.474227 3.370497 14 C 3.726395 3.152612 4.820973 6.148589 5.089211 15 C 3.338868 3.123680 4.350405 5.919788 5.301124 16 C 4.288419 5.804130 6.951948 6.828146 8.672151 17 H 2.154833 2.766437 4.668943 5.395952 5.702009 18 H 3.391893 4.676165 6.355411 6.673084 7.743347 19 H 3.389443 4.695212 5.183126 4.866233 7.038641 20 H 2.153747 2.803347 2.791895 2.754144 4.666088 21 H 2.089093 1.101028 2.410322 3.251088 3.076151 22 H 4.601941 4.048802 2.464983 1.088576 3.071277 23 H 3.481707 3.511357 2.561206 1.084854 3.992621 24 H 3.628749 3.250787 2.496484 1.088859 3.252419 25 H 5.264610 4.005484 2.457526 2.987702 1.088266 26 H 4.563317 3.169637 2.508320 3.381649 1.088402 27 H 5.010254 3.552113 2.520816 3.951402 1.083227 28 H 4.823966 4.087645 2.476389 3.316848 3.260782 29 H 4.169579 3.352782 2.498537 4.059177 3.353464 30 H 3.677569 3.429418 2.524577 3.353509 4.063575 31 H 5.257144 4.101455 4.715429 6.550114 4.412849 32 H 4.721517 3.433223 3.384000 5.262651 3.133815 33 H 4.873941 3.448191 3.747570 5.426328 2.969641 34 H 4.750517 4.035229 5.518232 6.978135 5.515722 35 H 3.832641 3.203191 4.799596 5.902437 4.901057 36 H 3.786831 3.643897 5.478384 6.687672 5.999153 37 H 3.114648 3.390219 4.839001 6.175443 6.004822 38 H 3.525212 3.299658 4.082910 5.657032 5.167746 39 H 4.385806 4.072586 5.245029 6.908223 5.962384 40 H 4.734458 6.240137 7.268701 6.866998 8.967836 41 H 4.757534 6.236405 7.224796 7.144433 9.023325 42 H 4.757252 6.239242 7.593039 7.615986 9.234396 11 12 13 14 15 11 C 0.000000 12 Si 3.983901 0.000000 13 C 4.058199 1.878603 0.000000 14 C 5.797802 1.892027 3.035172 0.000000 15 C 4.247526 1.883437 3.051925 3.101344 0.000000 16 C 7.267741 6.675019 8.467051 7.006966 6.172848 17 H 5.680742 2.936458 4.753132 2.562340 3.476291 18 H 7.060032 5.075905 6.953806 4.831630 4.883413 19 H 5.221857 5.992761 7.491639 6.947219 5.625471 20 H 2.964121 4.371357 5.531429 5.693804 4.476533 21 H 4.005690 2.410082 3.482425 2.986864 3.928826 22 H 3.369685 5.743600 5.978126 7.004717 6.729463 23 H 3.330590 5.389942 6.138618 6.615013 6.076659 24 H 4.049102 5.112578 5.732688 6.000056 6.292706 25 H 3.458832 4.955848 4.389900 6.156827 6.291773 26 H 4.033935 3.890313 3.476396 4.700109 5.553647 27 H 3.204291 3.802039 2.791804 5.083987 5.112558 28 H 1.088297 4.952412 4.754359 6.746940 5.278557 29 H 1.087855 3.605754 3.419703 5.486598 3.680568 30 H 1.087624 4.367130 4.789794 6.156719 4.269875 31 H 4.950563 2.441763 1.089166 3.190829 3.195316 32 H 3.365218 2.516387 1.085346 4.012129 3.292234 33 H 4.506809 2.509053 1.085612 3.241035 4.018874 34 H 6.380733 2.465013 2.986423 1.088201 3.519003 35 H 6.079854 2.523516 3.506944 1.088203 4.020613 36 H 6.361188 2.530894 3.947792 1.086899 3.162707 37 H 4.822205 2.519812 4.020126 3.321753 1.086438 38 H 3.539627 2.492326 3.301797 4.049435 1.088151 39 H 5.056164 2.474463 3.189271 3.325822 1.088180 40 H 7.720820 7.327156 9.101338 7.614447 7.023829 41 H 7.265425 7.056187 8.778584 7.591423 6.320350 42 H 7.964820 6.864398 8.710604 6.951124 6.300417 16 17 18 19 20 16 C 0.000000 17 H 4.560327 0.000000 18 H 2.616184 2.427787 0.000000 19 H 2.590468 4.845147 4.115698 0.000000 20 H 4.542299 4.273696 4.844550 2.423468 0.000000 21 H 6.213190 2.738872 4.840858 5.320731 3.554635 22 H 7.818528 6.446454 7.758885 5.719700 3.626957 23 H 6.140910 5.481336 6.372102 4.010108 2.165024 24 H 6.865858 5.184920 6.508943 5.201400 3.339008 25 H 9.300424 6.632001 8.569103 7.484378 5.099971 26 H 8.773050 5.440429 7.602255 7.382190 5.127022 27 H 9.232708 6.084688 8.206352 7.635209 5.259441 28 H 8.148825 6.705957 8.080161 5.939831 3.712262 29 H 7.653897 5.736774 7.232156 5.816144 3.692921 30 H 6.543475 5.641845 6.662740 4.383265 2.371331 31 H 9.018001 5.227106 7.369664 8.231369 6.416966 32 H 8.691403 5.404860 7.465114 7.432833 5.350881 33 H 9.023329 5.086356 7.421896 8.032047 5.970650 34 H 8.000543 3.611313 5.780603 7.953914 6.632612 35 H 7.202550 2.653386 4.998152 7.133783 5.829354 36 H 6.420585 2.139497 4.086815 6.730361 5.850643 37 H 5.264789 3.001580 3.969169 5.062612 4.372808 38 H 6.302492 4.219411 5.440996 5.372396 4.107720 39 H 7.014245 4.206237 5.587679 6.637648 5.553095 40 H 1.079507 5.088114 3.210202 2.808221 4.837571 41 H 1.078857 5.275512 3.466774 2.461731 4.645036 42 H 1.077777 4.540780 2.248472 3.609211 5.371567 21 22 23 24 25 21 H 0.000000 22 H 4.148785 0.000000 23 H 3.796806 1.743981 0.000000 24 H 3.013772 1.748272 1.753569 0.000000 25 H 3.952633 2.670535 4.006290 3.281081 0.000000 26 H 2.765848 3.574370 4.415022 3.277176 1.748028 27 H 3.663953 3.991110 4.870982 4.302052 1.747260 28 H 4.820741 3.217520 3.579672 4.329047 3.286249 29 H 4.257984 4.347538 4.350098 4.907004 3.880913 30 H 4.389576 3.732464 3.216424 4.326303 4.407683 31 H 4.393149 7.060812 7.181171 6.801854 5.403207 32 H 3.930919 5.636419 5.901760 5.707920 4.031013 33 H 3.430733 5.846712 6.232840 5.541585 3.952591 34 H 3.881836 7.758036 7.518194 6.858580 6.586843 35 H 2.662758 6.742660 6.443606 5.573919 5.910142 36 H 3.567941 7.624997 7.009254 6.528562 7.057119 37 H 4.156497 7.081135 6.181729 6.483529 6.978969 38 H 4.277307 6.377283 5.743786 6.205670 6.060344 39 H 4.774587 7.672882 7.120938 7.272040 6.973833 40 H 6.530638 7.822598 6.123421 6.807706 9.513264 41 H 6.792869 8.078086 6.378051 7.331879 9.622016 42 H 6.587495 8.643858 7.015400 7.590038 9.940470 26 27 28 29 30 26 H 0.000000 27 H 1.755726 0.000000 28 H 4.306337 3.333968 0.000000 29 H 4.256812 3.115806 1.750378 0.000000 30 H 4.922614 4.257803 1.749593 1.751561 0.000000 31 H 4.472084 3.735655 5.640542 4.174256 5.619118 32 H 3.565758 2.387980 3.939537 2.597296 4.171676 33 H 2.824490 2.406792 5.076671 4.033428 5.353759 34 H 5.109948 5.323093 7.278823 5.924144 6.829699 35 H 4.309822 5.053754 6.967429 5.921126 6.497826 36 H 5.647550 6.049734 7.374421 6.072444 6.555573 37 H 6.196746 5.962082 5.892990 4.423756 4.641129 38 H 5.626115 4.945292 4.528752 2.907445 3.467182 39 H 6.182496 5.611634 6.024051 4.326663 5.150202 40 H 9.025561 9.628528 8.534363 8.225797 7.010478 41 H 9.243538 9.529348 8.105746 7.628942 6.427742 42 H 9.259629 9.745340 8.904663 8.248697 7.295185 31 32 33 34 35 31 H 0.000000 32 H 1.748239 0.000000 33 H 1.749716 1.758650 0.000000 34 H 2.798863 4.040207 3.136454 0.000000 35 H 3.834813 4.485726 3.394004 1.746480 0.000000 36 H 4.010830 4.857168 4.285451 1.740859 1.762833 37 H 4.180090 4.325757 4.907662 3.897883 4.200286 38 H 3.561025 3.176335 4.315202 4.470660 4.884918 39 H 2.952316 3.489351 4.196210 3.417318 4.365030 40 H 9.726681 9.326669 9.568179 8.648102 7.673900 41 H 9.308816 8.893056 9.421056 8.549984 7.892436 42 H 9.160837 9.036141 9.279632 7.893288 7.179737 36 37 38 39 40 36 H 0.000000 37 H 3.037878 0.000000 38 H 4.203413 1.757193 0.000000 39 H 3.355788 1.750359 1.751743 0.000000 40 H 7.076998 6.169284 7.144743 7.914654 0.000000 41 H 7.029631 5.424169 6.296837 7.137431 1.773979 42 H 6.226265 5.304707 6.574660 7.030570 1.766580 41 42 41 H 0.000000 42 H 1.760436 0.000000 Interatomic angles: C1-C2-N3=121.399 C2-N3-C4=119.3074 N3-C4-C5=121.5627 C2-C1-C6=121.2483 C1-C6-C7=121.2512 C6-C7-Si8=118.0949 C7-Si8-C9=109.6902 C7-Si8-C10=108.937 C9-Si8-C10=105.2254 C7-Si8-C11=111.2479 C9-Si8-C11=110.8072 C10-Si8-C11=110.7466 C6-C7-Si12=110.557 Si8-C7-Si12=118.3956 C7-Si12-C13=112.0886 C7-Si12-C14=109.8846 C13-Si12-C14=107.2105 C7-Si12-C15=108.7516 C13-Si12-C15=108.4349 C14-Si12-C15=110.4596 C2-N3-C16=120.8982 C4-N3-C16=119.7902 C2-C1-H17=118.1169 C6-C1-H17=120.6025 C1-C2-H18=121.7346 N3-C2-H18=116.8648 N3-C4-H19=116.7337 C5-C4-H19=121.7018 C4-C5-H20=117.8655 C6-C7-H21=104.662 Si8-C7-H21=101.6635 Si12-C7-H21=100.1257 Si8-C9-H22=108.5111 Si8-C9-H23=115.9961 H22-C9-H23=106.7215 Si8-C9-H24=110.804 H22-C9-H24=106.8166 H23-C9-H24=107.5525 Si8-C10-H25=108.6168 Si8-C10-H26=112.3742 H25-C10-H26=106.8496 Si8-C10-H27=113.6176 H25-C10-H27=107.1498 H26-C10-H27=107.8958 Si8-C11-H28=109.9372 Si8-C11-H29=111.6073 H28-C11-H29=107.0942 Si8-C11-H30=113.6007 H28-C11-H30=107.0411 H29-C11-H30=107.2472 Si12-C13-H31=107.7383 Si12-C13-H32=113.4852 H31-C13-H32=107.0213 Si12-C13-H33=112.907 H31-C13-H33=107.1334 H32-C13-H33=108.2075 Si12-C14-H34=108.5842 Si12-C14-H35=112.9278 H34-C14-H35=106.7316 Si12-C14-H36=113.5653 H34-C14-H36=106.3286 H35-C14-H36=108.2817 Si12-C15-H37=113.3459 Si12-C15-H38=111.1701 H37-C15-H38=107.8131 Si12-C15-H39=109.8445 H37-C15-H39=107.2019 H38-C15-H39=107.2025 N3-C16-H40=109.0812 N3-C16-H41=108.9807 H40-C16-H41=110.5527 N3-C16-H42=108.8165 H40-C16-H42=109.9478 H41-C16-H42=109.4299 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.725361 0.916783 -0.791895 2 6 0 3.071988 0.849982 -0.593677 3 7 0 3.637910 -0.202416 0.022367 4 6 0 2.858774 -1.206535 0.457891 5 6 0 1.506451 -1.189436 0.280499 6 6 0 0.875468 -0.128267 -0.386811 7 6 0 -0.633044 -0.011483 -0.515082 8 14 0 -1.705364 -1.563840 -0.094196 9 6 0 -0.991337 -3.086662 -0.962505 10 6 0 -3.424540 -1.336454 -0.828576 11 6 0 -1.805777 -1.840172 1.766801 12 14 0 -1.243292 1.740665 0.113717 13 6 0 -3.093906 1.770519 0.435405 14 6 0 -0.881591 3.056479 -1.196845 15 6 0 -0.352557 2.150768 1.721741 16 6 0 5.119240 -0.275343 0.212612 17 1 0 1.333150 1.771596 -1.294750 18 1 0 3.726608 1.632294 -0.912518 19 1 0 3.349954 -2.014874 0.957047 20 1 0 0.943471 -2.003185 0.670867 21 1 0 -0.813261 0.097169 -1.595812 22 1 0 -1.722038 -3.891519 -0.905228 23 1 0 -0.065032 -3.476376 -0.553861 24 1 0 -0.825287 -2.886596 -2.019868 25 1 0 -3.878136 -2.316759 -0.961149 26 1 0 -3.397047 -0.866251 -1.809785 27 1 0 -4.091560 -0.758113 -0.200894 28 1 0 -2.462729 -2.680637 1.982258 29 1 0 -2.217359 -0.973119 2.278902 30 1 0 -0.845130 -2.060426 2.226771 31 1 0 -3.350918 2.763189 0.802603 32 1 0 -3.413091 1.059777 1.191013 33 1 0 -3.681480 1.599155 -0.461225 34 1 0 -1.603202 3.863491 -1.086434 35 1 0 -0.983815 2.681708 -2.213351 36 1 0 0.101302 3.509760 -1.097810 37 1 0 0.721405 2.263481 1.602369 38 1 0 -0.525190 1.383141 2.473419 39 1 0 -0.731556 3.087527 2.125446 40 1 0 5.529992 -0.988943 -0.485523 41 1 0 5.328320 -0.575101 1.227680 42 1 0 5.541264 0.699903 0.032627 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5544882 0.3086023 0.2325764 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1422.4244750083 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.66319919 A.U. after 11 cycles Convg = 0.4368D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000859669 0.011963255 -0.000744677 2 6 -0.000046111 0.000025303 -0.000069874 3 7 0.000154450 0.000068603 0.000014979 4 6 0.000026146 -0.000063245 0.000052102 5 6 -0.000004382 0.000262986 -0.000172199 6 6 0.003197250 -0.020089663 0.001411027 7 6 -0.008463606 0.013252589 -0.001007902 8 14 0.000137519 0.000206283 0.000213878 9 6 -0.000080562 -0.000090861 0.000127977 10 6 -0.000015662 -0.000040972 -0.000066469 11 6 0.000003607 -0.000025462 -0.000064358 12 14 0.005755414 -0.004956658 0.000513393 13 6 -0.000054793 0.000004392 0.000010818 14 6 -0.000055290 -0.000123075 -0.000076387 15 6 0.000072803 -0.000114662 -0.000099065 16 6 -0.000052817 -0.000034216 -0.000001007 17 1 0.000156731 0.000028538 0.000171081 18 1 -0.000001727 0.000016436 0.000015834 19 1 -0.000005921 -0.000033264 -0.000005707 20 1 0.000246317 0.000052929 -0.000284824 21 1 -0.000067297 -0.000130162 -0.000007531 22 1 0.000006731 -0.000059590 -0.000000899 23 1 0.000006168 -0.000104596 0.000142699 24 1 -0.000003810 0.000010583 -0.000040432 25 1 -0.000010960 -0.000020060 -0.000004460 26 1 0.000013940 0.000020688 -0.000000258 27 1 -0.000035143 -0.000009018 -0.000001218 28 1 0.000002013 0.000000832 0.000003935 29 1 0.000032623 0.000017494 -0.000003368 30 1 -0.000026179 0.000029307 0.000047708 31 1 0.000006671 -0.000016913 0.000004483 32 1 0.000013221 0.000026928 -0.000006978 33 1 -0.000024654 -0.000039779 0.000016670 34 1 -0.000040596 0.000025747 0.000006171 35 1 0.000044186 -0.000002082 -0.000017181 36 1 -0.000016042 -0.000017274 -0.000046000 37 1 0.000001639 0.000034583 -0.000067016 38 1 -0.000028023 -0.000078004 0.000040199 39 1 0.000018143 -0.000004111 -0.000001957 40 1 0.000008357 -0.000007915 -0.000007888 41 1 0.000005626 0.000016773 0.000001578 42 1 -0.000016314 -0.000002664 0.000003123 ------------------------------------------------------------------- Cartesian Forces: Max 0.020089663 RMS 0.002623312 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000454( 1) 3 N 2 0.000100( 2) 1 -0.001508( 42) 4 C 3 0.000428( 3) 2 -0.000313( 43) 1 0.001314( 82) 0 5 C 4 0.000467( 4) 3 0.000267( 44) 2 0.000694( 83) 0 6 C 1 -0.000472( 5) 2 -0.002492( 45) 3 0.001096( 84) 0 7 C 6 -0.000150( 6) 1 0.002549( 46) 2 0.000382( 85) 0 8 Si 7 -0.000151( 7) 6 -0.001788( 47) 1 0.000662( 86) 0 9 C 8 -0.000153( 8) 7 -0.000540( 48) 6 0.000983( 87) 0 10 C 8 0.000069( 9) 7 -0.000158( 49) 6 -0.000160( 88) 0 11 C 8 -0.000013( 10) 7 0.000069( 50) 6 -0.000084( 89) 0 12 Si 7 0.000236( 11) 6 0.000458( 51) 1 -0.027204( 90) 0 13 C 12 -0.000027( 12) 7 0.000230( 52) 6 -0.000109( 91) 0 14 C 12 0.000021( 13) 7 0.000477( 53) 6 0.000313( 92) 0 15 C 12 0.000065( 14) 7 0.000418( 54) 6 -0.000396( 93) 0 16 C 3 -0.000004( 15) 2 -0.000149( 55) 1 0.000053( 94) 0 17 H 1 -0.000219( 16) 2 -0.000156( 56) 3 0.000054( 95) 0 18 H 2 0.000010( 17) 1 0.000026( 57) 6 -0.000028( 96) 0 19 H 4 -0.000008( 18) 3 0.000003( 58) 2 0.000060( 97) 0 20 H 5 0.000344( 19) 4 0.000305( 59) 3 -0.000107( 98) 0 21 H 7 -0.000068( 20) 6 0.000071( 60) 1 -0.000252( 99) 0 22 H 9 -0.000008( 21) 8 -0.000094( 61) 7 -0.000074( 100) 0 23 H 9 0.000141( 22) 8 -0.000216( 62) 7 -0.000032( 101) 0 24 H 9 0.000011( 23) 8 -0.000024( 63) 7 -0.000075( 102) 0 25 H 10 -0.000016( 24) 8 0.000017( 64) 7 0.000028( 103) 0 26 H 10 0.000001( 25) 8 0.000002( 65) 7 0.000047( 104) 0 27 H 10 0.000013( 26) 8 0.000001( 66) 7 0.000063( 105) 0 28 H 11 0.000000( 27) 8 0.000002( 67) 7 0.000008( 106) 0 29 H 11 -0.000028( 28) 8 0.000033( 68) 7 0.000036( 107) 0 30 H 11 0.000032( 29) 8 -0.000106( 69) 7 0.000020( 108) 0 31 H 13 0.000007( 30) 12 -0.000002( 70) 7 -0.000034( 109) 0 32 H 13 0.000004( 31) 12 0.000000( 71) 7 -0.000057( 110) 0 33 H 13 -0.000036( 32) 12 0.000010( 72) 7 -0.000064( 111) 0 34 H 14 0.000005( 33) 12 0.000098( 73) 7 -0.000012( 112) 0 35 H 14 -0.000003( 34) 12 -0.000095( 74) 7 0.000022( 113) 0 36 H 14 -0.000031( 35) 12 0.000044( 75) 7 -0.000067( 114) 0 37 H 15 -0.000059( 36) 12 -0.000096( 76) 7 0.000002( 115) 0 38 H 15 -0.000004( 37) 12 0.000184( 77) 7 -0.000041( 116) 0 39 H 15 -0.000006( 38) 12 0.000015( 78) 7 0.000031( 117) 0 40 H 16 -0.000008( 39) 3 -0.000012( 79) 2 -0.000019( 118) 0 41 H 16 -0.000007( 40) 3 0.000009( 80) 2 0.000030( 119) 0 42 H 16 0.000017( 41) 3 -0.000005( 81) 2 -0.000003( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.027203961 RMS 0.002526900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 9 out of a maximum of 130 on scan point 17 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 3 4 6 5 7 9 8 Trust test=-5.39D-01 RLast= 9.26D-02 DXMaxT set to 5.43D-02 Eigenvalues --- 0.00172 0.00244 0.00263 0.00690 0.00760 Eigenvalues --- 0.00990 0.01321 0.01884 0.03621 0.04167 Eigenvalues --- 0.04927 0.07294 0.07696 0.07778 0.07856 Eigenvalues --- 0.08069 0.08198 0.08234 0.08308 0.08535 Eigenvalues --- 0.09085 0.09159 0.09331 0.09424 0.09769 Eigenvalues --- 0.10442 0.11017 0.13032 0.13399 0.15855 Eigenvalues --- 0.17146 0.17778 0.17894 0.18324 0.18727 Eigenvalues --- 0.18864 0.19512 0.19724 0.19922 0.20172 Eigenvalues --- 0.20618 0.21132 0.21762 0.22105 0.22734 Eigenvalues --- 0.23256 0.24455 0.26563 0.28329 0.28984 Eigenvalues --- 0.29939 0.30181 0.30256 0.30676 0.31182 Eigenvalues --- 0.31566 0.31710 0.31940 0.32366 0.32580 Eigenvalues --- 0.33083 0.33162 0.33327 0.33696 0.33892 Eigenvalues --- 0.34053 0.34198 0.34461 0.35091 0.35139 Eigenvalues --- 0.35504 0.36056 0.36396 0.36580 0.37616 Eigenvalues --- 0.38107 0.38352 0.38380 0.38406 0.38443 Eigenvalues --- 0.38477 0.38505 0.38529 0.38586 0.38624 Eigenvalues --- 0.38676 0.38819 0.39034 0.39267 0.39289 Eigenvalues --- 0.39489 0.39789 0.40136 0.40468 0.40646 Eigenvalues --- 0.40817 0.41168 0.41248 0.41312 0.41611 Eigenvalues --- 0.42903 0.43869 0.45538 0.47258 0.49041 Eigenvalues --- 0.50110 0.50995 0.51875 0.55327 0.56489 Eigenvalues --- 0.61307 0.63210 0.68251 0.76326 0.83553 Eigenvalues --- 0.99140 2.14452 3.48006 24.156861000.00000 RFO step: Lambda=-2.71691970D-06. Quartic linear search produced a step of -0.64817. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57527 -0.00045 0.00021 0.00003 0.00024 2.57551 r2 2.54048 0.00010 -0.00014 -0.00001 -0.00015 2.54034 r3 2.53885 0.00043 0.00032 -0.00009 0.00024 2.53908 r4 2.57762 0.00047 -0.00024 0.00005 -0.00019 2.57742 r5 2.65810 -0.00047 -0.00040 -0.00004 -0.00044 2.65766 r6 2.86946 -0.00015 -0.00011 0.00024 0.00013 2.86959 r7 3.65301 -0.00015 0.00007 -0.00005 0.00003 3.65303 r8 3.57692 -0.00015 -0.00035 0.00009 -0.00026 3.57666 r9 3.55880 0.00007 -0.00025 -0.00010 -0.00035 3.55845 r10 3.56039 -0.00001 0.00009 -0.00010 -0.00001 3.56039 r11 3.70204 0.00024 0.00018 0.00025 0.00044 3.70247 r12 3.55004 -0.00003 0.00006 0.00000 0.00005 3.55010 r13 3.57541 0.00002 0.00009 -0.00025 -0.00016 3.57525 r14 3.55918 0.00006 0.00002 0.00001 0.00002 3.55920 r15 2.82566 0.00000 -0.00001 0.00003 0.00002 2.82568 r16 2.01537 -0.00022 -0.00021 -0.00015 -0.00036 2.01501 r17 2.01962 0.00001 -0.00003 0.00001 -0.00002 2.01960 r18 2.02106 -0.00001 0.00004 -0.00001 0.00002 2.02108 r19 2.01016 0.00034 0.00031 -0.00003 0.00028 2.01044 r20 2.08064 -0.00007 -0.00014 0.00009 -0.00005 2.08059 r21 2.05711 -0.00001 0.00004 0.00003 0.00007 2.05718 r22 2.05008 0.00014 0.00006 0.00000 0.00006 2.05014 r23 2.05765 0.00001 -0.00003 -0.00001 -0.00004 2.05760 r24 2.05652 -0.00002 0.00005 0.00006 0.00011 2.05663 r25 2.05678 0.00000 0.00009 0.00003 0.00012 2.05691 r26 2.04700 0.00001 -0.00013 -0.00017 -0.00031 2.04670 r27 2.05658 0.00000 -0.00001 -0.00003 -0.00004 2.05654 r28 2.05575 -0.00003 -0.00010 0.00000 -0.00009 2.05565 r29 2.05531 0.00003 0.00009 0.00006 0.00015 2.05546 r30 2.05823 0.00001 0.00001 0.00001 0.00003 2.05825 r31 2.05101 0.00000 -0.00007 -0.00002 -0.00009 2.05092 r32 2.05151 -0.00004 0.00008 0.00000 0.00008 2.05159 r33 2.05640 0.00000 -0.00003 0.00003 0.00000 2.05640 r34 2.05641 0.00000 0.00007 0.00000 0.00007 2.05647 r35 2.05394 -0.00003 -0.00013 -0.00002 -0.00016 2.05378 r36 2.05307 -0.00006 0.00000 -0.00006 -0.00006 2.05301 r37 2.05631 0.00000 0.00001 0.00000 0.00001 2.05632 r38 2.05636 -0.00001 -0.00002 0.00002 0.00000 2.05636 r39 2.03997 -0.00001 -0.00006 0.00000 -0.00006 2.03991 r40 2.03874 -0.00001 0.00009 -0.00001 0.00008 2.03883 r41 2.03670 0.00002 -0.00003 -0.00001 -0.00003 2.03667 a1 2.11881 -0.00151 0.00020 0.00006 0.00026 2.11907 a2 2.08231 -0.00031 0.00011 -0.00004 0.00007 2.08238 a3 2.12167 0.00027 -0.00026 -0.00005 -0.00032 2.12135 a4 2.11618 -0.00249 -0.00034 0.00002 -0.00033 2.11586 a5 2.11623 0.00255 0.00204 0.00092 0.00296 2.11919 a6 2.06114 -0.00179 -0.00261 0.00063 -0.00199 2.05916 a7 1.91445 -0.00054 0.00029 0.00106 0.00136 1.91581 a8 1.90131 -0.00016 0.00018 0.00031 0.00050 1.90181 a9 1.94164 0.00007 -0.00030 -0.00080 -0.00110 1.94054 a10 1.92958 0.00046 0.00077 0.00022 0.00098 1.93057 a11 1.95632 0.00023 -0.00072 0.00061 -0.00011 1.95621 a12 1.91785 0.00048 0.00171 -0.00010 0.00161 1.91946 a13 1.89807 0.00042 0.00040 0.00016 0.00056 1.89863 a14 2.11007 -0.00015 0.00051 -0.00011 0.00040 2.11047 a15 2.06153 -0.00016 -0.00016 -0.00014 -0.00030 2.06122 a16 2.12467 0.00003 -0.00015 -0.00003 -0.00019 2.12448 a17 2.03739 0.00000 -0.00011 0.00006 -0.00005 2.03734 a18 2.05714 0.00030 0.00051 -0.00006 0.00045 2.05759 a19 1.82670 0.00007 0.00056 -0.00033 0.00023 1.82693 a20 1.89388 -0.00009 -0.00070 -0.00058 -0.00127 1.89260 a21 2.02451 -0.00022 -0.00008 0.00022 0.00013 2.02465 a22 1.93389 -0.00002 0.00039 0.00043 0.00082 1.93472 a23 1.89572 0.00002 0.00005 -0.00035 -0.00031 1.89541 a24 1.96130 0.00000 -0.00107 -0.00061 -0.00169 1.95961 a25 1.98300 0.00000 0.00090 0.00101 0.00191 1.98491 a26 1.91877 0.00000 0.00011 0.00036 0.00047 1.91923 a27 1.94791 0.00003 0.00030 0.00008 0.00038 1.94830 a28 1.98271 -0.00011 -0.00050 -0.00058 -0.00108 1.98162 a29 1.88039 0.00000 -0.00010 -0.00035 -0.00044 1.87995 a30 1.98069 0.00000 0.00045 0.00002 0.00046 1.98115 a31 1.97060 0.00001 -0.00038 0.00028 -0.00010 1.97050 a32 1.89515 0.00010 0.00009 -0.00033 -0.00024 1.89491 a33 1.97096 -0.00009 -0.00071 -0.00023 -0.00094 1.97002 a34 1.98209 0.00004 0.00060 0.00051 0.00111 1.98320 a35 1.97826 -0.00010 -0.00098 0.00032 -0.00066 1.97760 a36 1.94029 0.00018 0.00093 -0.00010 0.00083 1.94111 a37 1.91715 0.00001 0.00007 -0.00013 -0.00006 1.91709 a38 1.90383 -0.00001 -0.00018 0.00007 -0.00011 1.90371 a39 1.90207 0.00001 0.00017 -0.00001 0.00015 1.90222 a40 1.89921 0.00000 0.00002 -0.00006 -0.00004 1.89916 d1 -0.00593 0.00131 0.00055 -0.00019 0.00036 -0.00557 d2 0.00937 0.00069 0.00065 0.00028 0.00093 0.01030 d3 -0.02587 0.00110 -0.00077 -0.00019 -0.00096 -0.02682 d4 3.06289 0.00038 -0.00018 -0.00013 -0.00031 3.06258 d6 5.44670 0.00098 0.00596 -0.00089 0.00507 5.45177 d7 3.44503 -0.00016 0.00455 -0.00016 0.00439 3.44941 d8 1.30945 -0.00008 0.00458 -0.00087 0.00371 1.31316 d10 3.42344 -0.00011 -0.00415 -0.00080 -0.00495 3.41850 d11 1.34474 0.00031 -0.00295 -0.00083 -0.00378 1.34096 d12 5.51573 -0.00040 -0.00461 -0.00088 -0.00548 5.51025 d13 3.12268 0.00005 0.00272 0.00016 0.00288 3.12556 d14 3.15159 0.00005 -0.00023 0.00011 -0.00011 3.15148 d15 3.12403 -0.00003 -0.00067 -0.00024 -0.00091 3.12312 d16 3.15955 0.00006 0.00064 0.00035 0.00099 3.16054 d17 3.16858 -0.00011 -0.00046 0.00034 -0.00012 3.16846 d18 7.36511 -0.00025 -0.00128 -0.00108 -0.00236 7.36275 d19 3.36524 -0.00007 -0.00334 0.00457 0.00124 3.36648 d20 1.26987 -0.00003 -0.00282 0.00512 0.00230 1.27217 d21 5.40682 -0.00007 -0.00349 0.00435 0.00086 5.40768 d22 2.73829 0.00003 0.02052 0.00681 0.02733 2.76562 d23 0.67884 0.00005 0.02121 0.00752 0.02873 0.70757 d24 4.81761 0.00006 0.02110 0.00720 0.02830 4.84591 d25 3.08107 0.00001 0.00124 0.00216 0.00340 3.08447 d26 1.00964 0.00004 0.00099 0.00175 0.00274 1.01238 d27 5.17394 0.00002 0.00115 0.00209 0.00324 5.17717 d28 3.11794 -0.00003 -0.00379 -0.00340 -0.00718 3.11076 d29 1.05322 -0.00006 -0.00402 -0.00309 -0.00711 1.04610 d30 5.17910 -0.00006 -0.00414 -0.00344 -0.00758 5.17152 d31 2.66992 -0.00001 -0.00124 0.00511 0.00387 2.67379 d32 0.60757 0.00002 -0.00055 0.00535 0.00480 0.61237 d33 4.73029 -0.00007 -0.00066 0.00503 0.00436 4.73466 d34 1.12126 0.00000 -0.00038 -0.00950 -0.00988 1.11138 d35 -1.00162 -0.00004 -0.00066 -0.00961 -0.01027 -1.01189 d36 3.21360 0.00003 -0.00119 -0.00917 -0.01036 3.20324 d37 -1.83712 -0.00002 -0.02573 -0.00272 -0.02845 -1.86558 d38 2.33797 0.00003 -0.02594 -0.00272 -0.02865 2.30932 d39 0.25641 0.00000 -0.02653 -0.00273 -0.02926 0.22715 d5 9.32198 0.00066 -0.00032 -0.00128 -0.00160 9.32038 d9 5.49779 -0.02720 0.00000 0.00000 0.00000 5.49779 Item Value Threshold Converged? Maximum Force 0.002549 0.002500 NO RMS Force 0.000469 0.001667 YES Maximum Displacement 0.029264 0.010000 NO RMS Displacement 0.006836 0.006667 NO Predicted change in Energy=-1.801158D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.362902( 1) 3 3 N 2 1.344289( 2) 1 121.414( 42) 4 4 C 3 1.343625( 3) 2 119.312( 43) 1 -0.319( 82) 0 5 5 C 4 1.363913( 4) 3 121.545( 44) 2 0.590( 83) 0 6 6 C 1 1.406372( 5) 2 121.230( 45) 3 -1.537( 84) 0 7 7 C 6 1.518523( 6) 1 121.421( 46) 2 175.473( 85) 0 8 8 Si 7 1.933102( 7) 6 117.981( 47) 1 534.018( 86) 0 9 9 C 8 1.892688( 8) 7 109.768( 48) 6 312.363( 87) 0 10 10 C 8 1.883051( 9) 7 108.965( 49) 6 197.637( 88) 0 11 11 C 8 1.884075( 10) 7 111.185( 50) 6 75.239( 89) 0 12 12 Si 7 1.959264( 11) 6 110.613( 51) 1 315.000( 90) 0 13 13 C 12 1.878631( 12) 7 112.083( 52) 6 195.866( 91) 0 14 14 C 12 1.891941( 13) 7 109.977( 53) 6 76.832( 92) 0 15 15 C 12 1.883450( 14) 7 108.784( 54) 6 315.714( 93) 0 16 16 C 3 1.495284( 15) 2 120.921( 55) 1 179.082( 94) 0 17 17 H 1 1.066298( 16) 2 118.099( 56) 3 180.566( 95) 0 18 18 H 2 1.068727( 17) 1 121.724( 57) 6 178.942( 96) 0 19 19 H 4 1.069510( 18) 3 116.731( 58) 2 181.086( 97) 0 20 20 H 5 1.063877( 19) 4 117.891( 59) 3 181.539( 98) 0 21 21 H 7 1.101001( 20) 6 104.675( 60) 1 421.855( 99) 0 22 22 H 9 1.088611( 21) 8 108.438( 61) 7 192.885(100) 0 23 23 H 9 1.084887( 22) 8 116.004( 62) 7 72.890(101) 0 24 24 H 9 1.088837( 23) 8 110.851( 63) 7 309.837(102) 0 25 25 H 10 1.088322( 24) 8 108.599( 64) 7 158.458(103) 0 26 26 H 10 1.088467( 25) 8 112.278( 65) 7 40.541(104) 0 27 27 H 10 1.083065( 26) 8 113.727( 66) 7 277.650(105) 0 28 28 H 11 1.088276( 27) 8 109.964( 67) 7 176.727(106) 0 29 29 H 11 1.087805( 28) 8 111.629( 68) 7 58.005(107) 0 30 30 H 11 1.087702( 29) 8 113.539( 69) 7 296.630(108) 0 31 31 H 13 1.089180( 30) 12 107.713( 70) 7 178.233(109) 0 32 32 H 13 1.085298( 31) 12 113.512( 71) 7 59.937(110) 0 33 33 H 13 1.085655( 32) 12 112.901( 72) 7 296.306(111) 0 34 34 H 14 1.088202( 33) 12 108.570( 73) 7 153.197(112) 0 35 35 H 14 1.088240( 34) 12 112.874( 74) 7 35.086(113) 0 36 36 H 14 1.086815( 35) 12 113.629( 75) 7 271.276(114) 0 37 37 H 15 1.086406( 36) 12 113.308( 76) 7 63.677(115) 0 38 38 H 15 1.088157( 37) 12 111.218( 77) 7 -57.977(116) 0 39 39 H 15 1.088178( 38) 12 109.841( 78) 7 183.532(117) 0 40 40 H 16 1.079476( 39) 3 109.075( 79) 2 -106.890(118) 0 41 41 H 16 1.078901( 40) 3 108.989( 80) 2 132.314(119) 0 42 42 H 16 1.077760( 41) 3 108.814( 81) 2 13.014(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.362902 3 7 0 1.147251 0.000000 2.063565 4 6 0 2.319265 -0.006523 1.406551 5 6 0 2.373339 -0.001183 0.043722 6 6 0 1.202150 0.032254 -0.729162 7 6 0 1.212052 -0.069796 -2.244219 8 14 0 2.899840 0.161670 -3.157826 9 6 0 3.781229 1.699604 -2.494362 10 6 0 2.567065 0.528184 -4.974639 11 6 0 3.989530 -1.364028 -2.971925 12 14 0 0.010552 -1.495016 -2.847430 13 6 0 0.333867 -1.982941 -4.632548 14 6 0 -1.786318 -0.911472 -2.746550 15 6 0 0.273216 -3.010344 -1.760153 16 6 0 1.134483 0.020561 3.558653 17 1 0 -0.940569 0.009297 -0.502230 18 1 0 -0.909019 -0.007594 1.924866 19 1 0 3.205852 -0.024354 2.004462 20 1 0 3.332056 -0.032108 -0.416431 21 1 0 0.649092 0.812173 -2.586872 22 1 0 4.602842 1.942231 -3.166045 23 1 0 4.206441 1.612355 -1.500098 24 1 0 3.112354 2.558770 -2.491758 25 1 0 3.440328 1.023851 -5.394366 26 1 0 1.724704 1.203753 -5.111740 27 1 0 2.384633 -0.356982 -5.571488 28 1 0 4.908533 -1.235788 -3.540549 29 1 0 3.498699 -2.256330 -3.354287 30 1 0 4.277012 -1.569792 -1.943280 31 1 0 -0.346717 -2.795776 -4.882383 32 1 0 1.341281 -2.347451 -4.806104 33 1 0 0.139452 -1.176417 -5.332811 34 1 0 -2.370551 -1.459542 -3.483078 35 1 0 -1.901525 0.145397 -2.978976 36 1 0 -2.252722 -1.101811 -1.783532 37 1 0 0.010082 -2.843475 -0.719387 38 1 0 1.308553 -3.343674 -1.792636 39 1 0 -0.341023 -3.833629 -2.119379 40 1 0 1.436005 0.999046 3.900593 41 1 0 1.811918 -0.734563 3.925937 42 1 0 0.135696 -0.196183 3.900725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362902 0.000000 3 N 2.361035 1.344289 0.000000 4 C 2.712456 2.319685 1.343625 0.000000 5 C 2.373742 2.715323 2.362851 1.363913 0.000000 6 C 1.406372 2.413077 2.793453 2.410543 1.403620 7 C 2.551561 3.805952 4.308837 3.815501 2.566704 8 Si 4.290347 5.373285 5.510049 4.604226 3.248635 9 C 4.838201 5.662582 5.531835 4.501703 3.364030 10 C 5.622796 6.858078 7.199387 6.408347 5.049921 11 C 5.158416 6.047119 5.940984 4.878899 3.682871 12 Si 3.216059 4.467894 5.257854 5.063805 4.021573 13 C 5.050151 6.323682 7.030760 6.657234 5.473053 14 C 3.400772 4.572670 5.707347 5.909568 5.090873 15 C 3.497850 4.346296 4.944383 4.820505 4.088951 16 C 3.735169 2.471598 1.495284 2.456824 3.726927 17 H 1.066298 2.088894 3.307927 3.777593 3.358595 18 H 2.128728 1.068727 2.060956 3.269628 3.783203 19 H 3.780999 3.269508 2.059594 1.069510 2.130286 20 H 3.358131 3.777520 3.305267 2.085585 1.063877 21 H 2.787984 4.084320 4.747037 4.405357 3.248785 22 H 5.914580 6.743128 6.562179 5.470009 4.364647 23 H 4.748066 5.337659 4.965685 3.825024 2.889143 24 H 4.737395 5.576061 5.582106 4.733554 3.678065 25 H 6.479453 7.651457 7.869384 6.969284 5.635774 26 H 5.527523 6.807688 7.298457 6.656304 5.333984 27 H 6.070864 7.341640 7.742906 6.987140 5.626482 28 H 6.177083 7.047319 6.861524 5.717447 4.560532 29 H 5.346323 6.291566 6.322457 5.396136 4.230672 30 H 4.953122 5.629202 5.321133 4.183055 3.167440 31 H 5.636864 6.851290 7.635084 7.378217 6.282910 32 H 5.514362 6.735443 7.262267 6.710699 5.485519 33 H 5.462808 6.799704 7.556851 7.179083 5.939573 34 H 4.458880 5.588677 6.728332 6.929222 6.088483 35 H 3.537123 4.742241 5.894353 6.088596 5.237619 36 H 3.077293 4.023530 5.251091 5.681492 5.094181 37 H 2.933082 3.524398 4.138034 4.230867 3.774379 38 H 4.013229 4.780156 5.106512 4.732115 3.959574 39 H 4.393720 5.190308 5.865892 5.844318 5.170532 40 H 4.274906 3.082219 2.110957 2.830470 4.093227 41 H 4.385842 3.223628 2.109454 2.671095 3.990569 42 H 3.908012 2.549008 2.106392 3.320368 4.463356 6 7 8 9 10 6 C 0.000000 7 C 1.518523 0.000000 8 Si 2.966026 1.933102 0.000000 9 C 3.542263 3.129539 1.892688 0.000000 10 C 4.486983 3.106257 1.883051 2.999698 0.000000 11 C 3.840453 3.149441 1.884075 3.107619 3.100764 12 Si 2.870456 1.959264 3.344987 4.954619 3.892829 13 C 4.477874 3.183622 3.654912 5.478803 3.377862 14 C 3.727119 3.154516 4.825024 6.154582 5.097934 15 C 3.344139 3.124508 4.349059 5.918515 5.302438 16 C 4.288365 5.804095 6.946042 6.816410 8.667587 17 H 2.154825 2.770299 4.671632 5.396397 5.707467 18 H 3.391532 4.678043 6.353725 6.666523 7.744249 19 H 3.389797 4.693464 5.174695 4.852063 7.030022 20 H 2.153704 2.799401 2.782015 2.741967 4.655792 21 H 2.089314 1.101001 2.411433 3.256743 3.075825 22 H 4.599034 4.049133 2.463875 1.088611 3.068376 23 H 3.480922 3.514216 2.561202 1.084887 3.991919 24 H 3.624762 3.252965 2.496978 1.088837 3.253509 25 H 5.268475 4.010573 2.457151 2.997144 1.088322 26 H 4.566449 3.179216 2.506922 3.365386 1.088467 27 H 4.999789 3.539511 2.521944 3.955847 1.083065 28 H 4.821732 4.087050 2.476734 3.313887 3.263539 29 H 4.171695 3.352900 2.498791 4.058165 3.353655 30 H 3.673610 3.425570 2.523824 3.352378 4.063811 31 H 5.257946 4.101297 4.718127 6.553703 4.421239 32 H 4.722691 3.430403 3.382546 5.260812 3.130532 33 H 4.876863 3.451735 3.760422 5.439744 2.987851 34 H 4.751180 4.037476 5.523689 6.985854 5.527736 35 H 3.835005 3.206328 4.804722 5.911353 4.908920 36 H 3.786020 3.644441 5.480325 6.690423 6.005864 37 H 3.113028 3.385726 4.829863 6.165358 6.001118 38 H 3.541072 3.306284 4.084529 5.660494 5.167232 39 H 4.388524 4.073581 5.248236 6.910154 5.969497 40 H 4.735399 6.241097 7.257085 6.847358 8.959394 41 H 4.757076 6.234789 7.222639 7.143081 9.021366 42 H 4.756612 6.239780 7.588919 7.601385 9.230837 11 12 13 14 15 11 C 0.000000 12 Si 3.983080 0.000000 13 C 4.062585 1.878631 0.000000 14 C 5.797932 1.891941 3.033186 0.000000 15 C 4.241431 1.883450 3.051212 3.101600 0.000000 16 C 7.260636 6.678181 8.470584 7.011088 6.182060 17 H 5.682542 2.944069 4.759488 2.569062 3.489107 18 H 7.057922 5.082602 6.960348 4.838262 4.898321 19 H 5.212802 5.992799 7.492281 6.948443 5.629282 20 H 2.955813 4.368323 5.529063 5.692142 4.475709 21 H 4.005327 2.408058 3.478048 2.987920 3.928916 22 H 3.368261 5.745025 5.981786 7.010061 6.726826 23 H 3.327488 5.392266 6.142901 6.620914 6.075132 24 H 4.048251 5.116723 5.738477 6.008701 6.293725 25 H 3.445549 4.959328 4.389905 6.170431 6.285923 26 H 4.037542 3.917751 3.509854 4.732396 5.576609 27 H 3.216763 3.788387 2.780466 5.067994 5.101440 28 H 1.088276 4.953568 4.762171 6.749566 5.273047 29 H 1.087805 3.606061 3.424158 5.487202 3.676077 30 H 1.087702 4.361852 4.790746 6.151633 4.259002 31 H 4.950030 2.441445 1.089180 3.191369 3.190404 32 H 3.368169 2.516722 1.085298 4.010694 3.295149 33 H 4.520186 2.509032 1.085655 3.235356 4.018093 34 H 6.381303 2.464743 2.984812 1.088202 3.516101 35 H 6.081360 2.522755 3.501585 1.088240 4.021657 36 H 6.359776 2.531580 3.947623 1.086815 3.165977 37 H 4.806110 2.519307 4.019725 3.327023 1.086406 38 H 3.535161 2.492977 3.296469 4.050158 1.088157 39 H 5.057613 2.474424 3.193202 3.319823 1.088178 40 H 7.702993 7.334034 9.106122 7.630068 7.033585 41 H 7.260766 7.049944 8.774438 7.582921 6.314935 42 H 7.965501 6.873152 8.720581 6.956439 6.323286 16 17 18 19 20 16 C 0.000000 17 H 4.560345 0.000000 18 H 2.616478 2.427360 0.000000 19 H 2.589999 4.845353 4.115675 0.000000 20 H 4.542400 4.273687 4.844481 2.424193 0.000000 21 H 6.215283 2.741781 4.843089 5.321387 3.552735 22 H 7.806657 6.446825 7.752407 5.705540 3.615700 23 H 6.128760 5.482449 6.365732 3.995239 2.154795 24 H 6.852879 5.184999 6.501095 5.186257 3.326845 25 H 9.299466 6.644890 8.576238 7.476387 5.089853 26 H 8.770634 5.456921 7.610367 7.371729 5.114378 27 H 9.223063 6.073590 8.195459 7.627586 5.251454 28 H 8.137601 6.707727 8.076084 5.925694 3.700573 29 H 7.652614 5.742333 7.235624 5.812373 3.688622 30 H 6.532685 5.638554 6.655669 4.372691 2.364039 31 H 9.020909 5.235153 7.377587 8.229834 6.412173 32 H 8.695942 5.411508 7.472933 7.433520 5.347263 33 H 9.026682 5.089879 7.425585 8.035275 5.972684 34 H 8.003872 3.617705 5.787063 7.954190 6.630356 35 H 7.209267 2.660118 5.005611 7.137841 5.829967 36 H 6.424315 2.144304 4.093295 6.730962 5.848331 37 H 5.269593 3.014830 3.984852 5.057642 4.362462 38 H 6.323344 4.238644 5.465060 5.388468 4.117642 39 H 7.019399 4.212209 5.596167 6.640555 5.553657 40 H 1.079476 5.100250 3.227376 2.788372 4.826488 41 H 1.078901 5.266705 3.454890 2.477805 4.654077 42 H 1.077760 4.537244 2.242992 3.612644 5.374149 21 22 23 24 25 21 H 0.000000 22 H 4.152664 0.000000 23 H 3.804747 1.743941 0.000000 24 H 3.021144 1.748238 1.753886 0.000000 25 H 3.964571 2.675869 4.012304 3.299799 0.000000 26 H 2.772225 3.551726 4.401128 3.259747 1.748030 27 H 3.645128 3.999124 4.875807 4.303014 1.747159 28 H 4.821460 3.214577 3.573274 4.327226 3.270815 29 H 4.257335 4.345398 4.348062 4.906976 3.863278 30 H 4.387456 3.733045 3.213635 4.324613 4.397388 31 H 4.390706 7.063474 7.183503 6.808188 5.403091 32 H 3.922669 5.632846 5.900752 5.706479 4.014689 33 H 3.428469 5.860264 6.245585 5.555299 3.967461 34 H 3.883570 7.765358 7.524997 6.869629 6.602013 35 H 2.665330 6.750585 6.453394 5.585762 5.928000 36 H 3.567802 7.627339 7.011977 6.533413 7.068761 37 H 4.154467 7.069834 6.170361 6.476854 6.969808 38 H 4.282144 6.378039 5.748526 6.211386 6.049148 39 H 4.773086 7.674495 7.121915 7.275111 6.972751 40 H 6.537687 7.801014 6.100732 6.790069 9.508637 41 H 6.794207 8.077790 6.378372 7.329665 9.623502 42 H 6.585535 8.629452 7.000761 7.570607 9.940210 26 27 28 29 30 26 H 0.000000 27 H 1.755782 0.000000 28 H 4.307756 3.356647 0.000000 29 H 4.267069 3.124843 1.750381 0.000000 30 H 4.924019 4.268009 1.749757 1.751584 0.000000 31 H 4.509947 3.725970 5.643734 4.172925 5.614288 32 H 3.584896 2.374103 3.944960 2.602024 4.173611 33 H 2.868293 2.401932 5.095082 4.045406 5.363121 34 H 5.149446 5.309319 7.282749 5.924488 6.824458 35 H 4.338011 5.034347 6.971365 5.922125 6.495295 36 H 5.675607 6.033941 7.374865 6.072811 6.548431 37 H 6.213915 5.946765 5.876941 4.411109 4.618102 38 H 5.645239 4.935382 4.523079 2.901346 3.461372 39 H 6.212622 5.606543 6.027134 4.330858 5.146087 40 H 9.019279 9.615561 8.510201 8.214954 6.987209 41 H 9.243608 9.522167 8.098684 7.626446 6.420437 42 H 9.257931 9.736857 8.901309 8.257675 7.293126 31 32 33 34 35 31 H 0.000000 32 H 1.748185 0.000000 33 H 1.749735 1.758731 0.000000 34 H 2.799907 4.039365 3.130780 0.000000 35 H 3.832869 4.479785 3.384275 1.746406 0.000000 36 H 4.013135 4.858438 4.280823 1.740780 1.762939 37 H 4.178530 4.326590 4.907087 3.901368 4.206345 38 H 3.547766 3.174038 4.312382 4.465798 4.887291 39 H 2.951501 3.501051 4.197354 3.408071 4.359670 40 H 9.732391 9.328160 9.574415 8.663320 7.693912 41 H 9.300259 8.892213 9.418959 8.538862 7.889348 42 H 9.172436 9.049323 9.285421 7.899234 7.183121 36 37 38 39 40 36 H 0.000000 37 H 3.047307 0.000000 38 H 4.208172 1.757296 0.000000 39 H 3.351152 1.750331 1.751547 0.000000 40 H 7.094334 6.175956 7.161586 7.921656 0.000000 41 H 7.018134 5.410468 6.305785 7.126375 1.774078 42 H 6.231811 5.326290 6.610344 7.049817 1.766175 41 42 41 H 0.000000 42 H 1.760741 0.000000 Interatomic angles: C1-C2-N3=121.4138 C2-N3-C4=119.3115 N3-C4-C5=121.5446 C2-C1-C6=121.2297 C1-C6-C7=121.4208 C6-C7-Si8=117.981 C7-Si8-C9=109.7679 C7-Si8-C10=108.9654 C9-Si8-C10=105.2095 C7-Si8-C11=111.1848 C9-Si8-C11=110.7372 C10-Si8-C11=110.795 C6-C7-Si12=110.6134 Si8-C7-Si12=118.4906 C7-Si12-C13=112.0825 C7-Si12-C14=109.9771 C13-Si12-C14=107.1112 C7-Si12-C15=108.7838 C13-Si12-C15=108.396 C14-Si12-C15=110.4765 C2-N3-C16=120.9212 C4-N3-C16=119.7645 C2-C1-H17=118.0995 C6-C1-H17=120.637 C1-C2-H18=121.7238 N3-C2-H18=116.8608 N3-C4-H19=116.7309 C5-C4-H19=121.7226 C4-C5-H20=117.8912 C6-C7-H21=104.6753 Si8-C7-H21=101.7374 Si12-C7-H21= 99.9818 Si8-C9-H22=108.4383 Si8-C9-H23=116.0038 H22-C9-H23=106.7132 Si8-C9-H24=110.851 H22-C9-H24=106.8128 H23-C9-H24=107.58 Si8-C10-H25=108.5991 Si8-C10-H26=112.2776 H25-C10-H26=106.8411 Si8-C10-H27=113.7272 H25-C10-H27=107.1485 H26-C10-H27=107.9078 Si8-C11-H28=109.964 Si8-C11-H29=111.6293 H28-C11-H29=107.0994 Si8-C11-H30=113.5386 H28-C11-H30=107.0515 H29-C11-H30=107.2473 Si12-C13-H31=107.713 Si12-C13-H32=113.5117 H31-C13-H32=107.019 Si12-C13-H33=112.9011 H31-C13-H33=107.131 H32-C13-H33=108.2152 Si12-C14-H34=108.5703 Si12-C14-H35=112.8738 H34-C14-H35=106.7224 Si12-C14-H36=113.629 H34-C14-H36=106.3275 H35-C14-H36=108.2947 Si12-C15-H37=113.308 Si12-C15-H38=111.2176 H37-C15-H38=107.8242 Si12-C15-H39=109.8409 H37-C15-H39=107.2019 H38-C15-H39=107.1847 N3-C16-H40=109.0748 N3-C16-H41=108.9895 H40-C16-H41=110.5609 N3-C16-H42=108.814 H40-C16-H42=109.9139 H41-C16-H42=109.4559 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.725015 0.921821 -0.794110 2 6 0 3.071706 0.854789 -0.595528 3 7 0 3.637432 -0.196888 0.021758 4 6 0 2.858199 -1.200748 0.458094 5 6 0 1.506185 -1.184120 0.279099 6 6 0 0.875321 -0.123041 -0.388936 7 6 0 -0.633738 -0.010382 -0.515280 8 14 0 -1.697938 -1.568364 -0.094507 9 6 0 -0.974912 -3.089637 -0.957777 10 6 0 -3.417162 -1.352477 -0.831761 11 6 0 -1.797906 -1.842161 1.766885 12 14 0 -1.249829 1.739929 0.113655 13 6 0 -3.101651 1.765410 0.428869 14 6 0 -0.889361 3.059854 -1.192982 15 6 0 -0.366768 2.150319 1.725848 16 6 0 5.118347 -0.268556 0.215740 17 1 0 1.333549 1.776208 -1.297864 18 1 0 3.726484 1.636628 -0.915166 19 1 0 3.349251 -2.008054 0.959071 20 1 0 0.942397 -1.997321 0.669845 21 1 0 -0.815729 0.100087 -1.595502 22 1 0 -1.703286 -3.896652 -0.900567 23 1 0 -0.048743 -3.475437 -0.545044 24 1 0 -0.806507 -2.891754 -2.015155 25 1 0 -3.875175 -2.334028 -0.937709 26 1 0 -3.387319 -0.909481 -1.825554 27 1 0 -4.081584 -0.754361 -0.220343 28 1 0 -2.447446 -2.687999 1.983681 29 1 0 -2.217124 -0.977870 2.277352 30 1 0 -0.835260 -2.053038 2.227251 31 1 0 -3.360467 2.754888 0.803381 32 1 0 -3.423353 1.048321 1.177310 33 1 0 -3.685748 1.601384 -0.471449 34 1 0 -1.611356 3.866100 -1.079515 35 1 0 -0.993114 2.687479 -2.210251 36 1 0 0.093286 3.513550 -1.094323 37 1 0 0.708527 2.255713 1.612226 38 1 0 -0.548819 1.387198 2.479896 39 1 0 -0.742115 3.091158 2.123426 40 1 0 5.527744 -1.002633 -0.461603 41 1 0 5.325628 -0.540059 1.239140 42 1 0 5.543354 0.699862 0.008125 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5537440 0.3088039 0.2325705 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1422.3300585344 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.66321081 A.U. after 10 cycles Convg = 0.7721D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000802671 0.011980989 -0.000818058 2 6 0.000011519 0.000007766 -0.000001299 3 7 -0.000014116 0.000011116 0.000006054 4 6 0.000022669 0.000005370 -0.000019883 5 6 -0.000000454 0.000030222 0.000007249 6 6 0.003692757 -0.020151915 0.001328415 7 6 -0.008962683 0.013391182 -0.000935614 8 14 0.000046937 0.000011752 -0.000014461 9 6 -0.000019511 -0.000015730 0.000040196 10 6 -0.000010278 -0.000012714 -0.000001555 11 6 0.000016832 -0.000005042 -0.000040859 12 14 0.005925431 -0.005205123 0.000458324 13 6 0.000001248 -0.000009592 0.000000485 14 6 0.000033141 0.000040659 0.000014239 15 6 0.000030918 -0.000056919 -0.000066312 16 6 -0.000008597 -0.000003766 -0.000002419 17 1 -0.000003316 -0.000021555 -0.000001343 18 1 -0.000001859 -0.000001018 -0.000004104 19 1 0.000000410 0.000001970 -0.000000429 20 1 0.000050002 0.000042838 -0.000037347 21 1 0.000015206 0.000014946 -0.000018481 22 1 -0.000000357 -0.000014563 0.000007839 23 1 -0.000008710 -0.000032656 0.000042646 24 1 -0.000002555 0.000004243 -0.000003893 25 1 -0.000007012 -0.000006271 0.000007842 26 1 -0.000002234 0.000002070 -0.000001778 27 1 -0.000003540 -0.000007043 -0.000002511 28 1 0.000003767 0.000003779 0.000004318 29 1 0.000013178 0.000000971 -0.000008798 30 1 -0.000001696 -0.000022995 -0.000022870 31 1 -0.000006232 0.000006504 -0.000006157 32 1 0.000006439 -0.000005801 -0.000003755 33 1 0.000004601 0.000003519 0.000006575 34 1 0.000005653 -0.000002825 -0.000005382 35 1 -0.000003746 -0.000000685 0.000014371 36 1 0.000010323 0.000002070 0.000025867 37 1 0.000002654 0.000001178 0.000011683 38 1 -0.000035488 0.000018666 0.000048557 39 1 -0.000006892 -0.000001439 -0.000007706 40 1 0.000002299 -0.000000457 -0.000003362 41 1 0.000003525 0.000000043 0.000004327 42 1 0.000002435 -0.000003743 -0.000000612 ------------------------------------------------------------------- Cartesian Forces: Max 0.020151915 RMS 0.002656738 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000052( 1) 3 N 2 0.000025( 2) 1 -0.000100( 42) 4 C 3 0.000088( 3) 2 0.000078( 43) 1 0.000418( 82) 0 5 C 4 0.000032( 4) 3 0.000098( 44) 2 0.000156( 83) 0 6 C 1 -0.000097( 5) 2 -0.000267( 45) 3 0.000498( 84) 0 7 C 6 -0.000108( 6) 1 0.000220( 46) 2 0.000274( 85) 0 8 Si 7 0.000008( 7) 6 -0.000154( 47) 1 0.000297( 86) 0 9 C 8 -0.000032( 8) 7 -0.000262( 48) 6 0.000311( 87) 0 10 C 8 -0.000003( 9) 7 -0.000079( 49) 6 -0.000075( 88) 0 11 C 8 0.000031( 10) 7 0.000210( 50) 6 0.000232( 89) 0 12 Si 7 -0.000021( 11) 6 -0.000304( 51) 1 -0.027273( 90) 0 13 C 12 0.000005( 12) 7 -0.000014( 52) 6 0.000018( 91) 0 14 C 12 -0.000028( 13) 7 -0.000230( 53) 6 -0.000140( 92) 0 15 C 12 0.000022( 14) 7 0.000129( 54) 6 0.000021( 93) 0 16 C 3 -0.000002( 15) 2 0.000000( 55) 1 0.000016( 94) 0 17 H 1 0.000003( 16) 2 -0.000001( 56) 3 -0.000038( 95) 0 18 H 2 -0.000001( 17) 1 -0.000009( 57) 6 0.000002( 96) 0 19 H 4 0.000000( 18) 3 0.000001( 58) 2 -0.000004( 97) 0 20 H 5 0.000060( 19) 4 0.000026( 59) 3 -0.000079( 98) 0 21 H 7 0.000010( 20) 6 0.000032( 60) 1 0.000043( 99) 0 22 H 9 -0.000008( 21) 8 -0.000014( 61) 7 -0.000024( 100) 0 23 H 9 0.000038( 22) 8 -0.000074( 62) 7 -0.000026( 101) 0 24 H 9 0.000005( 23) 8 -0.000002( 63) 7 -0.000007( 102) 0 25 H 10 -0.000012( 24) 8 -0.000008( 64) 7 0.000002( 103) 0 26 H 10 0.000003( 25) 8 0.000003( 65) 7 0.000000( 104) 0 27 H 10 0.000008( 26) 8 -0.000003( 66) 7 0.000005( 105) 0 28 H 11 0.000001( 27) 8 -0.000002( 67) 7 0.000013( 106) 0 29 H 11 -0.000004( 28) 8 0.000016( 68) 7 0.000025( 107) 0 30 H 11 -0.000018( 29) 8 0.000050( 69) 7 0.000022( 108) 0 31 H 13 0.000000( 30) 12 0.000006( 70) 7 0.000020( 109) 0 32 H 13 0.000009( 31) 12 0.000006( 71) 7 0.000005( 110) 0 33 H 13 -0.000002( 32) 12 -0.000012( 72) 7 0.000011( 111) 0 34 H 14 0.000002( 33) 12 -0.000016( 73) 7 -0.000005( 112) 0 35 H 14 -0.000003( 34) 12 0.000012( 74) 7 -0.000025( 113) 0 36 H 14 0.000018( 35) 12 -0.000034( 75) 7 0.000025( 114) 0 37 H 15 0.000011( 36) 12 0.000004( 76) 7 -0.000010( 115) 0 38 H 15 -0.000041( 37) 12 0.000050( 77) 7 0.000079( 116) 0 39 H 15 0.000008( 38) 12 -0.000015( 78) 7 0.000000( 117) 0 40 H 16 -0.000001( 39) 3 -0.000007( 79) 2 -0.000004( 118) 0 41 H 16 0.000004( 40) 3 0.000007( 80) 2 0.000005( 119) 0 42 H 16 -0.000002( 41) 3 0.000000( 81) 2 0.000008( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.027273230 RMS 0.002491900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 10 out of a maximum of 130 on scan point 17 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 3 4 6 5 7 9 8 10 Trust test= 1.94D+00 RLast= 3.12D-02 DXMaxT set to 7.68D-02 Eigenvalues --- -0.00096 0.00208 0.00317 0.00688 0.00765 Eigenvalues --- 0.01014 0.01345 0.01948 0.03624 0.04167 Eigenvalues --- 0.04937 0.07333 0.07712 0.07779 0.07860 Eigenvalues --- 0.08072 0.08202 0.08234 0.08309 0.08541 Eigenvalues --- 0.09094 0.09178 0.09339 0.09431 0.09770 Eigenvalues --- 0.10442 0.11019 0.13030 0.13416 0.15853 Eigenvalues --- 0.17152 0.17779 0.17896 0.18324 0.18728 Eigenvalues --- 0.18863 0.19515 0.19724 0.19924 0.20176 Eigenvalues --- 0.20620 0.21135 0.21762 0.22100 0.22731 Eigenvalues --- 0.23259 0.24457 0.26562 0.28333 0.28997 Eigenvalues --- 0.29939 0.30181 0.30256 0.30675 0.31182 Eigenvalues --- 0.31569 0.31710 0.31938 0.32367 0.32582 Eigenvalues --- 0.33084 0.33164 0.33326 0.33696 0.33893 Eigenvalues --- 0.34055 0.34198 0.34466 0.35093 0.35139 Eigenvalues --- 0.35511 0.36056 0.36396 0.36594 0.37616 Eigenvalues --- 0.38109 0.38352 0.38380 0.38407 0.38444 Eigenvalues --- 0.38477 0.38506 0.38529 0.38586 0.38625 Eigenvalues --- 0.38676 0.38820 0.39035 0.39269 0.39289 Eigenvalues --- 0.39489 0.39793 0.40138 0.40482 0.40648 Eigenvalues --- 0.40818 0.41168 0.41248 0.41312 0.41611 Eigenvalues --- 0.42929 0.43870 0.45586 0.47259 0.49052 Eigenvalues --- 0.50147 0.51113 0.51883 0.55368 0.56506 Eigenvalues --- 0.61364 0.63562 0.68265 0.76357 0.83554 Eigenvalues --- 0.99172 2.14523 3.48067 24.156891000.00000 RFO step: Lambda=-9.58234324D-04. Quartic linear search produced a step of -0.27085. Maximum step size ( 0.077) exceeded in Quadratic search. -- Step size scaled by 0.001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57551 -0.00005 0.00002 -0.00009 -0.00007 2.57544 r2 2.54034 0.00003 -0.00002 0.00021 0.00019 2.54053 r3 2.53908 0.00009 0.00007 0.00004 0.00011 2.53920 r4 2.57742 0.00003 -0.00005 -0.00003 -0.00008 2.57735 r5 2.65766 -0.00010 -0.00005 -0.00013 -0.00018 2.65748 r6 2.86959 -0.00011 -0.00008 -0.00088 -0.00096 2.86863 r7 3.65303 0.00001 0.00002 0.00032 0.00034 3.65338 r8 3.57666 -0.00003 -0.00008 -0.00016 -0.00023 3.57643 r9 3.55845 0.00000 -0.00001 0.00044 0.00043 3.55888 r10 3.56039 0.00003 0.00004 0.00005 0.00009 3.56048 r11 3.70247 -0.00002 -0.00004 0.00005 0.00001 3.70248 r12 3.55010 0.00001 0.00001 0.00002 0.00003 3.55013 r13 3.57525 -0.00003 0.00008 -0.00012 -0.00004 3.57521 r14 3.55920 0.00002 0.00000 -0.00016 -0.00016 3.55905 r15 2.82568 0.00000 -0.00001 -0.00003 -0.00004 2.82563 r16 2.01501 0.00000 0.00001 0.00000 0.00001 2.01502 r17 2.01960 0.00000 -0.00001 0.00005 0.00004 2.01964 r18 2.02108 0.00000 0.00001 -0.00006 -0.00005 2.02103 r19 2.01044 0.00006 0.00005 0.00034 0.00040 2.01083 r20 2.08059 0.00001 -0.00004 -0.00021 -0.00025 2.08034 r21 2.05718 -0.00001 0.00000 -0.00006 -0.00006 2.05711 r22 2.05014 0.00004 0.00001 0.00014 0.00015 2.05029 r23 2.05760 0.00000 0.00000 0.00000 0.00000 2.05760 r24 2.05663 -0.00001 -0.00001 -0.00015 -0.00016 2.05647 r25 2.05691 0.00000 0.00001 -0.00011 -0.00010 2.05681 r26 2.04670 0.00001 0.00003 0.00040 0.00043 2.04712 r27 2.05654 0.00000 0.00001 0.00007 0.00007 2.05662 r28 2.05565 0.00000 -0.00001 0.00000 -0.00002 2.05563 r29 2.05546 -0.00002 0.00000 -0.00014 -0.00014 2.05532 r30 2.05825 0.00000 0.00000 -0.00003 -0.00003 2.05822 r31 2.05092 0.00001 0.00000 0.00012 0.00012 2.05103 r32 2.05159 0.00000 0.00001 -0.00006 -0.00005 2.05154 r33 2.05640 0.00000 -0.00001 0.00003 0.00002 2.05642 r34 2.05647 0.00000 0.00001 -0.00001 0.00000 2.05647 r35 2.05378 0.00002 -0.00001 0.00002 0.00000 2.05379 r36 2.05301 0.00001 0.00002 -0.00002 0.00000 2.05301 r37 2.05632 -0.00004 0.00000 -0.00020 -0.00020 2.05612 r38 2.05636 0.00001 -0.00001 0.00004 0.00004 2.05640 r39 2.03991 0.00000 -0.00001 0.00006 0.00005 2.03997 r40 2.03883 0.00000 0.00001 -0.00012 -0.00010 2.03872 r41 2.03667 0.00000 0.00000 0.00007 0.00007 2.03674 a1 2.11907 -0.00010 0.00001 0.00015 0.00016 2.11923 a2 2.08238 0.00008 0.00003 0.00012 0.00015 2.08252 a3 2.12135 0.00010 -0.00002 -0.00020 -0.00023 2.12112 a4 2.11586 -0.00027 -0.00006 -0.00037 -0.00042 2.11543 a5 2.11919 0.00022 0.00005 0.00119 0.00124 2.12044 a6 2.05916 -0.00015 -0.00055 -0.00120 -0.00175 2.05740 a7 1.91581 -0.00026 -0.00024 -0.00173 -0.00198 1.91383 a8 1.90181 -0.00008 -0.00006 -0.00159 -0.00165 1.90016 a9 1.94054 0.00021 0.00017 0.00232 0.00249 1.94303 a10 1.93057 -0.00030 0.00005 0.00064 0.00070 1.93127 a11 1.95621 -0.00001 -0.00027 -0.00097 -0.00124 1.95497 a12 1.91946 -0.00023 0.00028 -0.00132 -0.00105 1.91841 a13 1.89863 0.00013 0.00002 0.00162 0.00164 1.90027 a14 2.11047 0.00000 0.00011 -0.00090 -0.00079 2.10968 a15 2.06122 0.00000 0.00001 0.00013 0.00014 2.06137 a16 2.12448 -0.00001 -0.00001 0.00003 0.00001 2.12449 a17 2.03734 0.00000 -0.00003 0.00011 0.00008 2.03741 a18 2.05759 0.00003 0.00009 0.00041 0.00050 2.05809 a19 1.82693 0.00003 0.00017 0.00082 0.00099 1.82792 a20 1.89260 -0.00001 0.00005 0.00052 0.00057 1.89318 a21 2.02465 -0.00007 -0.00007 -0.00125 -0.00132 2.02332 a22 1.93472 0.00000 -0.00006 0.00035 0.00029 1.93501 a23 1.89541 -0.00001 0.00010 0.00110 0.00120 1.89661 a24 1.95961 0.00000 0.00001 0.00146 0.00147 1.96108 a25 1.98491 0.00000 -0.00014 -0.00250 -0.00264 1.98227 a26 1.91923 0.00000 -0.00008 -0.00109 -0.00117 1.91806 a27 1.94830 0.00002 0.00002 0.00023 0.00025 1.94855 a28 1.98162 0.00005 0.00008 0.00099 0.00108 1.98270 a29 1.87995 0.00001 0.00008 0.00070 0.00078 1.88072 a30 1.98115 0.00001 0.00006 -0.00033 -0.00026 1.98089 a31 1.97050 -0.00001 -0.00013 -0.00018 -0.00031 1.97018 a32 1.89491 -0.00002 0.00010 0.00032 0.00042 1.89533 a33 1.97002 0.00001 -0.00004 -0.00067 -0.00072 1.96930 a34 1.98320 -0.00003 -0.00005 0.00054 0.00049 1.98369 a35 1.97760 0.00000 -0.00023 -0.00048 -0.00071 1.97688 a36 1.94111 0.00005 0.00016 0.00078 0.00095 1.94206 a37 1.91709 -0.00001 0.00005 -0.00025 -0.00020 1.91688 a38 1.90371 -0.00001 -0.00004 0.00008 0.00004 1.90375 a39 1.90222 0.00001 0.00003 -0.00016 -0.00013 1.90210 a40 1.89916 0.00000 0.00002 0.00011 0.00013 1.89929 d1 -0.00557 0.00042 0.00013 0.00022 0.00035 -0.00522 d2 0.01030 0.00016 0.00002 -0.00005 -0.00003 0.01027 d3 -0.02682 0.00050 -0.00006 0.00001 -0.00006 -0.02688 d4 3.06258 0.00027 0.00001 0.00124 0.00125 3.06383 d6 5.45177 0.00031 0.00112 0.00376 0.00487 5.45664 d7 3.44941 -0.00008 0.00071 0.00169 0.00240 3.45181 d8 1.31316 0.00023 0.00091 0.00290 0.00381 1.31697 d10 3.41850 0.00002 -0.00039 0.00101 0.00062 3.41912 d11 1.34096 -0.00014 -0.00021 0.00212 0.00191 1.34288 d12 5.51025 0.00002 -0.00044 0.00201 0.00158 5.51182 d13 3.12556 0.00002 0.00036 -0.00209 -0.00173 3.12383 d14 3.15148 -0.00004 -0.00006 -0.00038 -0.00045 3.15103 d15 3.12312 0.00000 -0.00003 0.00021 0.00017 3.12330 d16 3.16054 0.00000 0.00000 -0.00026 -0.00026 3.16028 d17 3.16846 -0.00008 -0.00016 -0.00064 -0.00080 3.16767 d18 7.36275 0.00004 0.00010 0.00100 0.00110 7.36385 d19 3.36648 -0.00002 -0.00173 0.00102 -0.00071 3.36576 d20 1.27217 -0.00003 -0.00180 0.00120 -0.00060 1.27157 d21 5.40768 -0.00001 -0.00169 0.00183 0.00014 5.40782 d22 2.76562 0.00000 0.00117 -0.02062 -0.01945 2.74617 d23 0.70757 0.00000 0.00108 -0.02242 -0.02134 0.68623 d24 4.84591 0.00000 0.00115 -0.02131 -0.02016 4.82575 d25 3.08447 0.00001 -0.00040 0.00133 0.00093 3.08540 d26 1.01238 0.00003 -0.00033 0.00205 0.00173 1.01410 d27 5.17717 0.00002 -0.00040 0.00099 0.00059 5.17776 d28 3.11076 0.00002 0.00036 0.00643 0.00680 3.11756 d29 1.04610 0.00001 0.00025 0.00606 0.00631 1.05241 d30 5.17152 0.00001 0.00032 0.00676 0.00709 5.17861 d31 2.67379 -0.00001 -0.00156 0.00798 0.00642 2.68021 d32 0.61237 -0.00003 -0.00153 0.00801 0.00648 0.61884 d33 4.73466 0.00003 -0.00146 0.00841 0.00695 4.74161 d34 1.11138 -0.00001 0.00252 -0.01065 -0.00813 1.10325 d35 -1.01189 0.00008 0.00251 -0.01040 -0.00789 -1.01978 d36 3.20324 0.00000 0.00231 -0.01094 -0.00863 3.19460 d37 -1.86558 0.00000 -0.00304 0.03508 0.03204 -1.83354 d38 2.30932 0.00001 -0.00308 0.03559 0.03251 2.34183 d39 0.22715 0.00001 -0.00316 0.03616 0.03300 0.26015 d5 9.32038 0.00030 0.00030 0.00129 0.00159 9.32197 d9 5.49779 -0.02727 0.00000 0.00000 0.00000 5.49779 Item Value Threshold Converged? Maximum Force 0.000498 0.002500 YES RMS Force 0.000105 0.001667 YES Maximum Displacement 0.033003 0.010000 NO RMS Displacement 0.006451 0.006667 YES Predicted change in Energy=-7.238477D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.362866( 1) 3 3 N 2 1.344388( 2) 1 121.423( 42) 4 4 C 3 1.343685( 3) 2 119.320( 43) 1 -0.299( 82) 0 5 5 C 4 1.363872( 4) 3 121.532( 44) 2 0.588( 83) 0 6 6 C 1 1.406276( 5) 2 121.205( 45) 3 -1.540( 84) 0 7 7 C 6 1.518013( 6) 1 121.492( 46) 2 175.545( 85) 0 8 8 Si 7 1.933284( 7) 6 117.881( 47) 1 534.109( 86) 0 9 9 C 8 1.892565( 8) 7 109.655( 48) 6 312.642( 87) 0 10 10 C 8 1.883279( 9) 7 108.871( 49) 6 197.774( 88) 0 11 11 C 8 1.884123( 10) 7 111.328( 50) 6 75.457( 89) 0 12 12 Si 7 1.959268( 11) 6 110.653( 51) 1 315.000( 90) 0 13 13 C 12 1.878647( 12) 7 112.012( 52) 6 195.901( 91) 0 14 14 C 12 1.891920( 13) 7 109.917( 53) 6 76.941( 92) 0 15 15 C 12 1.883366( 14) 7 108.878( 54) 6 315.804( 93) 0 16 16 C 3 1.495261( 15) 2 120.876( 55) 1 178.982( 94) 0 17 17 H 1 1.066302( 16) 2 118.108( 56) 3 180.541( 95) 0 18 18 H 2 1.068750( 17) 1 121.725( 57) 6 178.952( 96) 0 19 19 H 4 1.069485( 18) 3 116.735( 58) 2 181.071( 97) 0 20 20 H 5 1.064087( 19) 4 117.920( 59) 3 181.494( 98) 0 21 21 H 7 1.100867( 20) 6 104.732( 60) 1 421.917( 99) 0 22 22 H 9 1.088577( 21) 8 108.471( 61) 7 192.844(100) 0 23 23 H 9 1.084966( 22) 8 115.928( 62) 7 72.855(101) 0 24 24 H 9 1.088838( 23) 8 110.868( 63) 7 309.846(102) 0 25 25 H 10 1.088236( 24) 8 108.668( 64) 7 157.344(103) 0 26 26 H 10 1.088415( 25) 8 112.362( 65) 7 39.318(104) 0 27 27 H 10 1.083291( 26) 8 113.576( 66) 7 276.495(105) 0 28 28 H 11 1.088316( 27) 8 109.897( 67) 7 176.780(106) 0 29 29 H 11 1.087795( 28) 8 111.644( 68) 7 58.104(107) 0 30 30 H 11 1.087627( 29) 8 113.600( 69) 7 296.664(108) 0 31 31 H 13 1.089163( 30) 12 107.758( 70) 7 178.623(109) 0 32 32 H 13 1.085360( 31) 12 113.497( 71) 7 60.299(110) 0 33 33 H 13 1.085629( 32) 12 112.883( 72) 7 296.712(111) 0 34 34 H 14 1.088210( 33) 12 108.594( 73) 7 153.565(112) 0 35 35 H 14 1.088239( 34) 12 112.833( 74) 7 35.457(113) 0 36 36 H 14 1.086817( 35) 12 113.657( 75) 7 271.674(114) 0 37 37 H 15 1.086405( 36) 12 113.267( 76) 7 63.212(115) 0 38 38 H 15 1.088052( 37) 12 111.272( 77) 7 -58.429(116) 0 39 39 H 15 1.088198( 38) 12 109.829( 78) 7 183.037(117) 0 40 40 H 16 1.079504( 39) 3 109.077( 79) 2 -105.054(118) 0 41 41 H 16 1.078847( 40) 3 108.982( 80) 2 134.177(119) 0 42 42 H 16 1.077797( 41) 3 108.821( 81) 2 14.905(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.362866 3 7 0 1.147221 0.000000 2.063768 4 6 0 2.319492 -0.006116 1.407085 5 6 0 2.373673 -0.000399 0.044301 6 6 0 1.202375 0.032328 -0.728603 7 6 0 1.214692 -0.067928 -2.243252 8 14 0 2.906247 0.161562 -3.150756 9 6 0 3.789356 1.692394 -2.473647 10 6 0 2.577295 0.535457 -4.966997 11 6 0 3.993002 -1.367075 -2.971462 12 14 0 0.013778 -1.491555 -2.851384 13 6 0 0.343007 -1.975779 -4.636447 14 6 0 -1.782180 -0.904398 -2.755764 15 6 0 0.269313 -3.009378 -1.766034 16 6 0 1.133041 0.022791 3.558789 17 1 0 -0.940505 0.008876 -0.502367 18 1 0 -0.909030 -0.007803 1.924853 19 1 0 3.205925 -0.023713 2.005187 20 1 0 3.332419 -0.030257 -0.416346 21 1 0 0.653958 0.814932 -2.586824 22 1 0 4.614918 1.937111 -3.139651 23 1 0 4.209382 1.596154 -1.477923 24 1 0 3.123150 2.553615 -2.467752 25 1 0 3.444077 1.047956 -5.379663 26 1 0 1.724069 1.196832 -5.105684 27 1 0 2.413253 -0.350181 -5.568872 28 1 0 4.913447 -1.235563 -3.537075 29 1 0 3.502371 -2.256150 -3.361495 30 1 0 4.278121 -1.580537 -1.943807 31 1 0 -0.341403 -2.783188 -4.893254 32 1 0 1.349093 -2.346041 -4.805864 33 1 0 0.157833 -1.165389 -5.334709 34 1 0 -2.366901 -1.455295 -3.489804 35 1 0 -1.894550 0.151411 -2.994310 36 1 0 -2.250282 -1.087933 -1.792246 37 1 0 0.009991 -2.840830 -0.724583 38 1 0 1.302028 -3.350181 -1.800801 39 1 0 -0.351877 -3.827993 -2.124037 40 1 0 1.403776 1.010805 3.899172 41 1 0 1.833817 -0.709886 3.927581 42 1 0 0.141562 -0.225294 3.900941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362866 0.000000 3 N 2.361198 1.344388 0.000000 4 C 2.712926 2.319921 1.343685 0.000000 5 C 2.374087 2.715315 2.362717 1.363872 0.000000 6 C 1.406276 2.412674 2.793103 2.410517 1.403707 7 C 2.551915 3.805808 4.308084 3.814363 2.565287 8 Si 4.289479 5.370768 5.505591 4.598512 3.243186 9 C 4.831391 5.651747 5.516631 4.483918 3.348100 10 C 5.621408 6.855387 7.194685 6.402241 5.043978 11 C 5.161642 6.049741 5.943140 4.881037 3.685765 12 Si 3.217968 4.470439 5.260052 5.065314 4.022144 13 C 5.051534 6.325592 7.031596 6.656602 5.471301 14 C 3.404165 4.577905 5.712024 5.912693 5.092023 15 C 3.499680 4.349586 4.949188 4.826127 4.093849 16 C 3.734873 2.471109 1.495261 2.457301 3.727107 17 H 1.066302 2.088952 3.308130 3.778069 3.358974 18 H 2.128722 1.068750 2.060952 3.269776 3.783209 19 H 3.781440 3.269724 2.059674 1.069485 2.130319 20 H 3.358463 3.777767 3.305597 2.086026 1.064087 21 H 2.789881 4.085564 4.747150 4.404479 3.247308 22 H 5.908238 6.732201 6.546212 5.451414 4.349100 23 H 4.738234 5.323222 4.946526 3.802923 2.869839 24 H 4.729145 5.563151 5.564164 4.713009 3.659934 25 H 6.473071 7.643401 7.859926 6.959577 5.627095 26 H 5.520220 6.800512 7.291516 6.649645 5.327072 27 H 6.079371 7.348157 7.744848 6.985066 5.624201 28 H 6.178954 7.048262 6.861525 5.717068 4.560958 29 H 5.353173 6.298920 6.330120 5.403814 4.238138 30 H 4.957701 5.633338 5.325532 4.188497 3.174324 31 H 5.639736 6.855781 7.639522 7.381515 6.284505 32 H 5.515459 6.736259 7.261991 6.709520 5.484150 33 H 5.462798 6.800041 7.554766 7.174153 5.933035 34 H 4.460811 5.591826 6.731204 6.931228 6.089308 35 H 3.546567 4.753654 5.904189 6.095510 5.241558 36 H 3.075633 4.025183 5.253139 5.682331 5.092799 37 H 2.931798 3.525317 4.139868 4.232423 3.774417 38 H 4.020183 4.788296 5.116891 4.744316 3.971633 39 H 4.391911 5.189975 5.868436 5.849084 5.175017 40 H 4.265660 3.070043 2.110984 2.843090 4.101617 41 H 4.392347 3.231808 2.109301 2.661592 3.984304 42 H 3.910005 2.551984 2.106493 3.318243 4.461678 6 7 8 9 10 6 C 0.000000 7 C 1.518013 0.000000 8 Si 2.964237 1.933284 0.000000 9 C 3.534610 3.127413 1.892565 0.000000 10 C 4.484142 3.104762 1.883279 3.004062 0.000000 11 C 3.844002 3.152314 1.884123 3.106388 3.099358 12 Si 2.870745 1.959268 3.344966 4.953303 3.893099 13 C 4.476857 3.182312 3.653177 5.478185 3.377516 14 C 3.727520 3.153346 4.824276 6.153449 5.095857 15 C 3.346467 3.126276 4.350372 5.915917 5.304602 16 C 4.287963 5.803324 6.941289 6.799548 8.662431 17 H 2.154916 2.771543 4.672769 5.393677 5.708338 18 H 3.391235 4.678345 6.351915 6.656749 7.742557 19 H 3.389832 4.692142 5.167966 4.831704 7.022763 20 H 2.153720 2.797101 2.774061 2.721913 4.647437 21 H 2.089549 1.100867 2.411994 3.257832 3.072874 22 H 4.592037 4.047870 2.464194 1.088577 3.075018 23 H 3.471185 3.510423 2.560193 1.084966 3.995301 24 H 3.615371 3.250400 2.497090 1.088838 3.258396 25 H 5.262042 4.006548 2.458248 2.996572 1.088236 26 H 4.559284 3.170584 2.508201 3.382101 1.088415 27 H 5.004073 3.546261 2.520359 3.955527 1.083291 28 H 4.823600 4.088781 2.475894 3.311705 3.261716 29 H 4.178424 3.357418 2.499021 4.057294 3.350593 30 H 3.679438 3.429613 2.524613 3.351373 4.063239 31 H 5.258773 4.100802 4.717530 6.553511 4.420141 32 H 4.722523 3.431449 3.384107 5.263371 3.136475 33 H 4.872556 3.446517 3.752896 5.435122 2.980249 34 H 4.751524 4.038130 5.525873 6.988564 5.530848 35 H 3.839082 3.206179 4.803356 5.912064 4.902692 36 H 3.782481 3.640036 5.476913 6.683693 6.001662 37 H 3.110761 3.383289 4.825865 6.155724 5.999037 38 H 3.549775 3.313091 4.090017 5.662781 5.171971 39 H 4.389193 4.075100 5.252245 6.909900 5.975130 40 H 4.734373 6.239294 7.258107 6.838741 8.956119 41 H 4.757063 6.234950 7.211961 7.111315 9.012056 42 H 4.756509 6.239189 7.584166 7.590738 9.227777 11 12 13 14 15 11 C 0.000000 12 Si 3.982982 0.000000 13 C 4.057729 1.878647 0.000000 14 C 5.797701 1.891920 3.033356 0.000000 15 C 4.244535 1.883366 3.051726 3.101472 0.000000 16 C 7.263283 6.681041 8.472327 7.016535 6.188199 17 H 5.685874 2.946155 4.762024 2.572991 3.488605 18 H 7.060556 5.085817 6.963561 4.845044 4.901080 19 H 5.214513 5.994217 7.491206 6.951507 5.635600 20 H 2.958390 4.367857 5.525477 5.691759 4.481008 21 H 4.007284 2.408258 3.476451 2.986537 3.930267 22 H 3.366410 5.745376 5.983338 7.010307 6.725984 23 H 3.325389 5.387341 6.138717 6.616983 6.067791 24 H 4.047491 5.116520 5.740021 6.008583 6.291557 25 H 3.454436 4.960672 4.394539 6.165249 6.292806 26 H 4.034425 3.903126 3.491844 4.714984 5.564331 27 H 3.205655 3.800653 2.792472 5.081574 5.111691 28 H 1.088316 4.954035 4.758724 6.749188 5.277403 29 H 1.087795 3.607645 3.418434 5.488226 3.683139 30 H 1.087627 4.360761 4.784521 6.151722 4.259546 31 H 4.948306 2.442069 1.089163 3.189758 3.194314 32 H 3.363578 2.516586 1.085360 4.010751 3.293404 33 H 4.509339 2.508793 1.085629 3.237704 4.018478 34 H 6.381602 2.465062 2.988193 1.088210 3.512290 35 H 6.080263 2.522198 3.496887 1.088239 4.022630 36 H 6.359801 2.531926 3.950050 1.086817 3.168753 37 H 4.804664 2.518698 4.020186 3.329767 1.086405 38 H 3.541821 2.493552 3.293872 4.050451 1.088052 39 H 5.064803 2.474203 3.197775 3.315457 1.088198 40 H 7.717773 7.332387 9.105038 7.622762 7.038710 41 H 7.258841 7.062429 8.784508 7.601340 6.336606 42 H 7.960351 6.871218 8.717326 6.962304 6.315223 16 17 18 19 20 16 C 0.000000 17 H 4.559909 0.000000 18 H 2.615480 2.427482 0.000000 19 H 2.590885 4.845799 4.115770 0.000000 20 H 4.543321 4.273968 4.844750 2.424843 0.000000 21 H 6.214947 2.745360 4.845107 5.320003 3.549574 22 H 7.788272 6.444849 7.742473 5.683260 3.596072 23 H 6.108012 5.476541 6.352142 3.970258 2.131015 24 H 6.832627 5.181865 6.489555 5.163008 3.305822 25 H 9.289121 6.640200 8.568554 7.466003 5.080308 26 H 8.763605 5.449928 7.603474 7.365467 5.107096 27 H 9.224546 6.086550 8.204310 7.622419 5.243639 28 H 8.137948 6.710203 8.077208 5.924599 3.700184 29 H 7.661437 5.748399 7.242996 5.820045 3.695590 30 H 6.537641 5.642520 6.659321 4.378111 2.372943 31 H 9.026878 5.237789 7.383194 8.233269 6.412355 32 H 8.696290 5.413684 7.474559 7.431786 5.344558 33 H 9.025359 5.092816 7.428287 8.029219 5.962953 34 H 8.007309 3.619832 5.791299 7.956177 6.630168 35 H 7.219830 2.672133 5.019439 7.144262 5.830961 36 H 6.427609 2.140630 4.096641 6.732255 5.846224 37 H 5.273409 3.012250 3.986246 5.059821 4.362666 38 H 6.334879 4.242422 5.471816 5.401459 4.130508 39 H 7.023392 4.206883 5.594443 6.646879 5.559950 40 H 1.079504 5.086557 3.206956 2.811610 4.840162 41 H 1.078847 5.276165 3.468003 2.459494 4.645148 42 H 1.077797 4.540355 2.248548 3.608995 5.372018 21 22 23 24 25 21 H 0.000000 22 H 4.153807 0.000000 23 H 3.805393 1.744147 0.000000 24 H 3.022268 1.748399 1.753966 0.000000 25 H 3.954619 2.679388 4.013700 3.293817 0.000000 26 H 2.763266 3.573557 4.415528 3.279782 1.748043 27 H 3.653111 3.997518 4.873415 4.307312 1.747337 28 H 4.821903 3.211374 3.571336 4.325100 3.281560 29 H 4.259708 4.344009 4.346028 4.906773 3.872147 30 H 4.391617 3.730593 3.211408 4.324314 4.405645 31 H 4.388261 7.065513 7.180026 6.809380 5.407783 32 H 3.924169 5.638020 5.898928 5.711451 4.029568 33 H 3.423256 5.857422 6.238267 5.553696 3.962362 34 H 3.885215 7.770253 7.523730 6.874345 6.603431 35 H 2.664807 6.751520 6.453271 5.587948 5.915627 36 H 3.561862 7.622163 7.002171 6.526175 7.060971 37 H 4.152979 7.061631 6.155423 6.467646 6.970321 38 H 4.287889 6.381474 5.746581 6.214187 6.061373 39 H 4.773116 7.677041 7.116455 7.274537 6.984501 40 H 6.532132 7.791951 6.093210 6.773052 9.500578 41 H 6.793719 8.042815 6.338817 7.294731 9.607691 42 H 6.590578 8.617241 6.985486 7.561247 9.932642 26 27 28 29 30 26 H 0.000000 27 H 1.755782 0.000000 28 H 4.306879 3.341118 0.000000 29 H 4.257657 3.113103 1.750303 0.000000 30 H 4.922847 4.258239 1.749614 1.751593 0.000000 31 H 4.489083 3.736859 5.643386 4.171169 5.611204 32 H 3.575255 2.387063 3.943044 2.594395 4.166121 33 H 2.843525 2.409629 5.084513 4.033518 5.352320 34 H 5.136233 5.328572 7.283817 5.925048 6.823644 35 H 4.318010 5.043524 6.969011 5.920974 6.496543 36 H 5.656368 6.046135 7.374634 6.076207 6.548716 37 H 6.199583 5.953666 5.876297 4.414960 4.614301 38 H 5.636994 4.942993 4.530850 2.911044 3.465432 39 H 6.200697 5.622100 6.036639 4.342490 5.149799 40 H 9.012471 9.618482 8.524185 8.233734 7.008375 41 H 9.232957 9.520911 8.092067 7.635812 6.419178 42 H 9.254516 9.739278 8.894696 8.256052 7.287584 31 32 33 34 35 31 H 0.000000 32 H 1.748289 0.000000 33 H 1.749684 1.758612 0.000000 34 H 2.799217 4.041542 3.140383 0.000000 35 H 3.824935 4.476630 3.379898 1.746464 0.000000 36 H 4.016710 4.860065 4.284164 1.740764 1.762804 37 H 4.183852 4.323756 4.907364 3.900740 4.210991 38 H 3.547620 3.168741 4.309409 4.461431 4.889143 39 H 2.959778 3.504523 4.202104 3.399314 4.355786 40 H 9.733796 9.330009 9.568320 8.654284 7.690098 41 H 9.318653 8.898597 9.423716 8.556826 7.909180 42 H 9.171365 9.042353 9.283387 7.901165 7.199454 36 37 38 39 40 36 H 0.000000 37 H 3.053095 0.000000 38 H 4.211502 1.756998 0.000000 39 H 3.349919 1.750403 1.751625 0.000000 40 H 7.081602 6.177123 7.177621 7.923089 0.000000 41 H 7.038409 5.432301 6.329954 7.149960 1.773843 42 H 6.235178 5.315432 6.604655 7.037279 1.766672 41 42 41 H 0.000000 42 H 1.760474 0.000000 Interatomic angles: C1-C2-N3=121.4231 C2-N3-C4=119.3198 N3-C4-C5=121.5315 C2-C1-C6=121.2054 C1-C6-C7=121.492 C6-C7-Si8=117.8806 C7-Si8-C9=109.6547 C7-Si8-C10=108.871 C9-Si8-C10=105.4237 C7-Si8-C11=111.3275 C9-Si8-C11=110.6748 C10-Si8-C11=110.7075 C6-C7-Si12=110.6534 Si8-C7-Si12=118.4802 C7-Si12-C13=112.0116 C7-Si12-C14=109.917 C13-Si12-C14=107.1201 C7-Si12-C15=108.8777 C13-Si12-C15=108.4256 C14-Si12-C15=110.4742 C2-N3-C16=120.8758 C4-N3-C16=119.8005 C2-C1-H17=118.1077 C6-C1-H17=120.6537 C1-C2-H18=121.7246 N3-C2-H18=116.8506 N3-C4-H19=116.7353 C5-C4-H19=121.7314 C4-C5-H20=117.9197 C6-C7-H21=104.7323 Si8-C7-H21=101.7693 Si12-C7-H21= 99.9998 Si8-C9-H22=108.4711 Si8-C9-H23=115.9279 H22-C9-H23=106.7282 Si8-C9-H24=110.8677 H22-C9-H24=106.8293 H23-C9-H24=107.5813 Si8-C10-H25=108.6679 Si8-C10-H26=112.3616 H25-C10-H26=106.8521 Si8-C10-H27=113.5758 H25-C10-H27=107.1543 H26-C10-H27=107.8953 Si8-C11-H28=109.8969 Si8-C11-H29=111.6439 H28-C11-H29=107.0905 Si8-C11-H30=113.6002 H28-C11-H30=107.0414 H29-C11-H30=107.2541 Si12-C13-H31=107.7575 Si12-C13-H32=113.4966 H31-C13-H32=107.025 Si12-C13-H33=112.883 H31-C13-H33=107.1295 H32-C13-H33=108.2018 Si12-C14-H34=108.5943 Si12-C14-H35=112.8328 H34-C14-H35=106.7269 Si12-C14-H36=113.657 H34-C14-H36=106.3253 H35-C14-H36=108.2825 Si12-C15-H37=113.2672 Si12-C15-H38=111.2719 H37-C15-H38=107.8053 Si12-C15-H39=109.8292 H37-C15-H39=107.207 H38-C15-H39=107.1977 N3-C16-H40=109.0768 N3-C16-H41=108.9821 H40-C16-H41=110.5411 N3-C16-H42=108.8214 H40-C16-H42=109.9549 H41-C16-H42=109.4327 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.724109 0.927912 -0.791320 2 6 0 3.070672 0.861232 -0.592007 3 7 0 3.636835 -0.191393 0.023476 4 6 0 2.858232 -1.197032 0.457017 5 6 0 1.506400 -1.181069 0.276899 6 6 0 0.875281 -0.118534 -0.388759 7 6 0 -0.633427 -0.009454 -0.516293 8 14 0 -1.691613 -1.571650 -0.095140 9 6 0 -0.954636 -3.089653 -0.952074 10 6 0 -3.409540 -1.362004 -0.837780 11 6 0 -1.799157 -1.845107 1.765928 12 14 0 -1.255678 1.738185 0.114022 13 6 0 -3.107915 1.755010 0.427470 14 6 0 -0.900018 3.058828 -1.193178 15 6 0 -0.375286 2.153281 1.726372 16 6 0 5.117993 -0.262389 0.215664 17 1 0 1.332297 1.783267 -1.293168 18 1 0 3.725215 1.644211 -0.909407 19 1 0 3.349648 -2.005081 0.956383 20 1 0 0.942444 -1.995891 0.664583 21 1 0 -0.815837 0.100823 -1.596327 22 1 0 -1.677187 -3.901938 -0.896267 23 1 0 -0.027473 -3.467139 -0.533715 24 1 0 -0.782478 -2.892943 -2.009067 25 1 0 -3.857420 -2.345892 -0.962789 26 1 0 -3.381206 -0.900700 -1.823194 27 1 0 -4.081741 -0.781403 -0.217645 28 1 0 -2.445187 -2.694688 1.978737 29 1 0 -2.226450 -0.983399 2.274041 30 1 0 -0.838239 -2.050726 2.232071 31 1 0 -3.373418 2.744813 0.796355 32 1 0 -3.426082 1.039791 1.179292 33 1 0 -3.689958 1.582459 -0.472554 34 1 0 -1.620339 3.866031 -1.075862 35 1 0 -1.009373 2.686780 -2.209980 36 1 0 0.083720 3.511241 -1.099624 37 1 0 0.700461 2.255335 1.613993 38 1 0 -0.560166 1.394347 2.483798 39 1 0 -0.748948 3.097048 2.118615 40 1 0 5.531129 -0.971781 -0.485344 41 1 0 5.326107 -0.566978 1.229480 42 1 0 5.538477 0.714560 0.041277 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5537300 0.3089845 0.2326275 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1422.4601913713 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.66320149 A.U. after 10 cycles Convg = 0.4767D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000773600 0.011881122 -0.000774673 2 6 0.000021397 -0.000030825 0.000069155 3 7 0.000012389 -0.000008056 -0.000025999 4 6 -0.000062289 0.000021054 0.000028746 5 6 -0.000043294 -0.000167446 0.000045561 6 6 0.003929072 -0.019841265 0.001416021 7 6 -0.008738611 0.012934340 -0.001003924 8 14 -0.000189564 -0.000007910 -0.000147182 9 6 0.000102756 0.000085298 -0.000102725 10 6 0.000036186 0.000028049 0.000032953 11 6 -0.000041498 -0.000002880 -0.000005340 12 14 0.005864340 -0.005074963 0.000304560 13 6 0.000005813 0.000030445 -0.000013944 14 6 0.000033741 0.000017256 0.000048866 15 6 -0.000024101 0.000027830 0.000031326 16 6 -0.000019031 0.000018072 0.000003836 17 1 0.000013468 -0.000013556 -0.000011295 18 1 -0.000003039 0.000002528 0.000004526 19 1 -0.000002005 -0.000001042 -0.000006838 20 1 -0.000238662 -0.000117937 0.000249055 21 1 0.000004309 0.000041275 0.000000560 22 1 0.000011453 0.000019823 -0.000004600 23 1 0.000069857 0.000146291 -0.000209370 24 1 0.000011199 0.000010080 -0.000009214 25 1 0.000025225 -0.000010480 -0.000023531 26 1 0.000018032 0.000010059 0.000013824 27 1 -0.000019305 0.000024631 0.000010083 28 1 0.000004452 -0.000003647 -0.000003760 29 1 0.000006203 0.000014176 0.000005134 30 1 -0.000036243 0.000003248 0.000057658 31 1 0.000012535 -0.000009965 0.000010579 32 1 -0.000001902 0.000016943 0.000001599 33 1 -0.000018420 -0.000006665 -0.000020001 34 1 0.000023732 -0.000014621 -0.000007635 35 1 -0.000002177 -0.000000528 0.000016636 36 1 -0.000005549 -0.000009052 0.000005088 37 1 -0.000031502 -0.000044600 0.000033184 38 1 0.000026574 0.000037049 -0.000006165 39 1 0.000017356 0.000001145 -0.000013164 40 1 0.000001438 -0.000001298 0.000004706 41 1 -0.000002259 0.000000248 -0.000003485 42 1 0.000001521 -0.000004225 -0.000000811 ------------------------------------------------------------------- Cartesian Forces: Max 0.019841265 RMS 0.002610649 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000368( 1) 3 N 2 -0.000147( 2) 1 0.000966( 42) 4 C 3 -0.000456( 3) 2 -0.000191( 43) 1 -0.001449( 82) 0 5 C 4 -0.000307( 4) 3 -0.000445( 44) 2 -0.000618( 83) 0 6 C 1 0.000453( 5) 2 0.001850( 45) 3 -0.001385( 84) 0 7 C 6 0.000428( 6) 1 -0.001370( 46) 2 -0.000570( 85) 0 8 Si 7 0.000218( 7) 6 0.002068( 47) 1 -0.000755( 86) 0 9 C 8 0.000186( 8) 7 0.001285( 48) 6 -0.001189( 87) 0 10 C 8 -0.000032( 9) 7 0.000166( 49) 6 0.000255( 88) 0 11 C 8 -0.000042( 10) 7 -0.000327( 50) 6 -0.000104( 89) 0 12 Si 7 -0.000083( 11) 6 0.000109( 51) 1 -0.027154( 90) 0 13 C 12 0.000012( 12) 7 -0.000049( 52) 6 -0.000107( 91) 0 14 C 12 -0.000046( 13) 7 -0.000051( 53) 6 -0.000202( 92) 0 15 C 12 0.000007( 14) 7 -0.000075( 54) 6 0.000070( 93) 0 16 C 3 0.000005( 15) 2 -0.000051( 55) 1 -0.000014( 94) 0 17 H 1 -0.000007( 16) 2 0.000033( 56) 3 -0.000024( 95) 0 18 H 2 0.000005( 17) 1 0.000005( 57) 6 -0.000004( 96) 0 19 H 4 -0.000005( 18) 3 0.000009( 58) 2 0.000002( 97) 0 20 H 5 -0.000320( 19) 4 -0.000249( 59) 3 0.000221( 98) 0 21 H 7 0.000031( 20) 6 -0.000024( 60) 1 0.000051( 99) 0 22 H 9 0.000016( 21) 8 0.000032( 61) 7 0.000014( 100) 0 23 H 9 -0.000178( 22) 8 0.000351( 62) 7 0.000176( 101) 0 24 H 9 0.000001( 23) 8 0.000021( 63) 7 -0.000027( 102) 0 25 H 10 0.000024( 24) 8 0.000018( 64) 7 0.000049( 103) 0 26 H 10 -0.000010( 25) 8 -0.000024( 65) 7 0.000037( 104) 0 27 H 10 -0.000023( 26) 8 0.000017( 66) 7 0.000042( 105) 0 28 H 11 0.000005( 27) 8 0.000007( 67) 7 -0.000005( 106) 0 29 H 11 -0.000016( 28) 8 -0.000003( 68) 7 0.000001( 107) 0 30 H 11 0.000044( 29) 8 -0.000080( 69) 7 0.000064( 108) 0 31 H 13 -0.000003( 30) 12 -0.000009( 70) 7 -0.000036( 109) 0 32 H 13 -0.000008( 31) 12 -0.000007( 71) 7 -0.000028( 110) 0 33 H 13 0.000011( 32) 12 0.000029( 72) 7 -0.000040( 111) 0 34 H 14 0.000000( 33) 12 -0.000059( 73) 7 0.000001( 112) 0 35 H 14 -0.000004( 34) 12 0.000010( 74) 7 -0.000030( 113) 0 36 H 14 0.000008( 35) 12 -0.000001( 75) 7 -0.000015( 114) 0 37 H 15 0.000032( 36) 12 0.000085( 76) 7 0.000069( 115) 0 38 H 15 0.000014( 37) 12 -0.000077( 77) 7 0.000044( 116) 0 39 H 15 -0.000006( 38) 12 -0.000009( 78) 7 0.000039( 117) 0 40 H 16 0.000001( 39) 3 0.000010( 79) 2 -0.000003( 118) 0 41 H 16 -0.000003( 40) 3 -0.000005( 80) 2 -0.000003( 119) 0 42 H 16 -0.000001( 41) 3 -0.000001( 81) 2 0.000009( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.027154102 RMS 0.002513534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 11 out of a maximum of 130 on scan point 17 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 3 4 6 5 7 9 8 11 10 Trust test=-1.29D+00 RLast= 7.07D-02 DXMaxT set to 5.00D-02 Eigenvalues --- 0.00164 0.00217 0.00322 0.00679 0.00764 Eigenvalues --- 0.01017 0.01351 0.02007 0.03627 0.04167 Eigenvalues --- 0.04948 0.07390 0.07732 0.07780 0.07865 Eigenvalues --- 0.08078 0.08207 0.08238 0.08310 0.08549 Eigenvalues --- 0.09098 0.09209 0.09353 0.09452 0.09782 Eigenvalues --- 0.10443 0.11019 0.13031 0.13444 0.15851 Eigenvalues --- 0.17157 0.17779 0.17899 0.18324 0.18729 Eigenvalues --- 0.18862 0.19518 0.19725 0.19926 0.20180 Eigenvalues --- 0.20621 0.21138 0.21761 0.22092 0.22731 Eigenvalues --- 0.23262 0.24458 0.26564 0.28335 0.29010 Eigenvalues --- 0.29939 0.30182 0.30257 0.30676 0.31182 Eigenvalues --- 0.31571 0.31710 0.31937 0.32369 0.32584 Eigenvalues --- 0.33085 0.33169 0.33327 0.33696 0.33894 Eigenvalues --- 0.34057 0.34199 0.34471 0.35096 0.35139 Eigenvalues --- 0.35519 0.36056 0.36397 0.36608 0.37617 Eigenvalues --- 0.38111 0.38352 0.38380 0.38407 0.38444 Eigenvalues --- 0.38478 0.38506 0.38529 0.38586 0.38625 Eigenvalues --- 0.38676 0.38821 0.39035 0.39271 0.39289 Eigenvalues --- 0.39489 0.39798 0.40141 0.40496 0.40649 Eigenvalues --- 0.40818 0.41168 0.41248 0.41312 0.41611 Eigenvalues --- 0.42949 0.43871 0.45626 0.47259 0.49061 Eigenvalues --- 0.50190 0.51221 0.51892 0.55416 0.56522 Eigenvalues --- 0.61403 0.63911 0.68281 0.76390 0.83557 Eigenvalues --- 0.99201 2.14600 3.48128 24.156931000.00000 RFO step: Lambda=-2.61955926D-06. Quartic linear search produced a step of -0.81423. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57544 0.00037 0.00006 -0.00005 0.00000 2.57545 r2 2.54053 -0.00015 -0.00015 -0.00003 -0.00018 2.54034 r3 2.53920 -0.00046 -0.00009 0.00006 -0.00003 2.53917 r4 2.57735 -0.00031 0.00006 -0.00006 0.00000 2.57734 r5 2.65748 0.00045 0.00015 0.00006 0.00021 2.65768 r6 2.86863 0.00043 0.00078 -0.00054 0.00024 2.86887 r7 3.65338 0.00022 -0.00028 0.00018 -0.00010 3.65328 r8 3.57643 0.00019 0.00019 0.00004 0.00023 3.57666 r9 3.55888 -0.00003 -0.00035 -0.00011 -0.00046 3.55842 r10 3.56048 -0.00004 -0.00007 0.00001 -0.00006 3.56041 r11 3.70248 -0.00008 -0.00001 -0.00002 -0.00003 3.70245 r12 3.55013 0.00001 -0.00003 0.00006 0.00003 3.55016 r13 3.57521 -0.00005 0.00003 -0.00003 0.00000 3.57521 r14 3.55905 0.00001 0.00013 0.00003 0.00016 3.55920 r15 2.82563 0.00000 0.00004 -0.00003 0.00001 2.82564 r16 2.01502 -0.00001 -0.00001 0.00018 0.00017 2.01519 r17 2.01964 0.00000 -0.00004 0.00001 -0.00003 2.01962 r18 2.02103 -0.00001 0.00004 -0.00001 0.00003 2.02107 r19 2.01083 -0.00032 -0.00032 -0.00001 -0.00034 2.01050 r20 2.08034 0.00003 0.00021 0.00008 0.00028 2.08062 r21 2.05711 0.00002 0.00005 -0.00002 0.00003 2.05714 r22 2.05029 -0.00018 -0.00012 0.00002 -0.00010 2.05019 r23 2.05760 0.00000 0.00000 -0.00001 -0.00001 2.05759 r24 2.05647 0.00002 0.00013 0.00000 0.00013 2.05660 r25 2.05681 -0.00001 0.00008 0.00001 0.00009 2.05689 r26 2.04712 -0.00002 -0.00035 0.00004 -0.00031 2.04681 r27 2.05662 0.00001 -0.00006 0.00003 -0.00003 2.05659 r28 2.05563 -0.00002 0.00002 -0.00004 -0.00002 2.05561 r29 2.05532 0.00004 0.00011 -0.00004 0.00008 2.05540 r30 2.05822 0.00000 0.00003 -0.00001 0.00001 2.05823 r31 2.05103 -0.00001 -0.00010 -0.00001 -0.00011 2.05092 r32 2.05154 0.00001 0.00004 0.00005 0.00009 2.05163 r33 2.05642 0.00000 -0.00001 0.00000 -0.00001 2.05641 r34 2.05647 0.00000 0.00000 -0.00003 -0.00003 2.05645 r35 2.05379 0.00001 0.00000 0.00006 0.00006 2.05385 r36 2.05301 0.00003 0.00000 0.00009 0.00009 2.05310 r37 2.05612 0.00001 0.00016 -0.00014 0.00002 2.05614 r38 2.05640 -0.00001 -0.00003 0.00000 -0.00003 2.05637 r39 2.03997 0.00000 -0.00004 0.00000 -0.00004 2.03993 r40 2.03872 0.00000 0.00008 -0.00001 0.00008 2.03880 r41 2.03674 0.00000 -0.00006 0.00001 -0.00004 2.03670 a1 2.11923 0.00097 -0.00013 -0.00001 -0.00015 2.11909 a2 2.08252 -0.00019 -0.00012 -0.00004 -0.00016 2.08236 a3 2.12112 -0.00044 0.00019 0.00006 0.00024 2.12137 a4 2.11543 0.00185 0.00034 0.00008 0.00043 2.11586 a5 2.12044 -0.00137 -0.00101 -0.00065 -0.00166 2.11877 a6 2.05740 0.00207 0.00143 0.00102 0.00245 2.05985 a7 1.91383 0.00128 0.00161 -0.00028 0.00133 1.91516 a8 1.90016 0.00017 0.00134 -0.00124 0.00010 1.90026 a9 1.94303 -0.00033 -0.00203 0.00145 -0.00057 1.94246 a10 1.93127 0.00011 -0.00057 -0.00133 -0.00190 1.92937 a11 1.95497 -0.00005 0.00101 -0.00024 0.00077 1.95574 a12 1.91841 -0.00005 0.00085 -0.00086 -0.00001 1.91840 a13 1.90027 -0.00008 -0.00133 0.00004 -0.00130 1.89898 a14 2.10968 -0.00005 0.00065 -0.00002 0.00062 2.11030 a15 2.06137 0.00003 -0.00012 0.00009 -0.00002 2.06134 a16 2.12449 0.00000 -0.00001 -0.00005 -0.00006 2.12443 a17 2.03741 0.00001 -0.00006 -0.00001 -0.00007 2.03734 a18 2.05809 -0.00025 -0.00041 -0.00007 -0.00047 2.05762 a19 1.82792 -0.00002 -0.00081 0.00046 -0.00035 1.82757 a20 1.89318 0.00003 -0.00047 0.00023 -0.00023 1.89295 a21 2.02332 0.00035 0.00108 -0.00044 0.00064 2.02396 a22 1.93501 0.00002 -0.00024 0.00021 -0.00003 1.93498 a23 1.89661 0.00002 -0.00098 0.00021 -0.00077 1.89584 a24 1.96108 -0.00002 -0.00119 -0.00034 -0.00154 1.95954 a25 1.98227 0.00002 0.00215 0.00010 0.00225 1.98452 a26 1.91806 0.00001 0.00095 -0.00053 0.00042 1.91848 a27 1.94855 0.00000 -0.00021 0.00039 0.00018 1.94874 a28 1.98270 -0.00008 -0.00088 0.00026 -0.00061 1.98209 a29 1.88072 -0.00001 -0.00063 0.00032 -0.00031 1.88041 a30 1.98089 -0.00001 0.00021 0.00032 0.00054 1.98143 a31 1.97018 0.00003 0.00026 -0.00060 -0.00034 1.96984 a32 1.89533 -0.00006 -0.00034 0.00013 -0.00021 1.89512 a33 1.96930 0.00001 0.00058 0.00048 0.00106 1.97036 a34 1.98369 0.00000 -0.00040 -0.00069 -0.00109 1.98260 a35 1.97688 0.00008 0.00058 -0.00049 0.00009 1.97697 a36 1.94206 -0.00008 -0.00077 0.00024 -0.00053 1.94153 a37 1.91688 -0.00001 0.00017 0.00024 0.00041 1.91729 a38 1.90375 0.00001 -0.00003 0.00000 -0.00003 1.90372 a39 1.90210 -0.00001 0.00010 -0.00002 0.00008 1.90218 a40 1.89929 0.00000 -0.00011 0.00005 -0.00006 1.89924 d1 -0.00522 -0.00145 -0.00028 -0.00021 -0.00049 -0.00571 d2 0.01027 -0.00062 0.00003 -0.00015 -0.00012 0.01014 d3 -0.02688 -0.00139 0.00005 0.00004 0.00009 -0.02679 d4 3.06383 -0.00057 -0.00102 -0.00036 -0.00138 3.06246 d6 5.45664 -0.00119 -0.00397 0.00375 -0.00022 5.45642 d7 3.45181 0.00025 -0.00195 0.00405 0.00209 3.45391 d8 1.31697 -0.00010 -0.00310 0.00438 0.00128 1.31825 d10 3.41912 -0.00011 -0.00050 0.00050 0.00000 3.41911 d11 1.34288 -0.00020 -0.00156 0.00018 -0.00138 1.34150 d12 5.51182 0.00007 -0.00128 0.00116 -0.00012 5.51170 d13 3.12383 -0.00001 0.00141 -0.00027 0.00114 3.12498 d14 3.15103 -0.00002 0.00036 0.00005 0.00041 3.15144 d15 3.12330 0.00000 -0.00014 0.00008 -0.00006 3.12324 d16 3.16028 0.00000 0.00021 -0.00020 0.00001 3.16029 d17 3.16767 0.00022 0.00065 -0.00013 0.00052 3.16819 d18 7.36385 0.00005 -0.00089 0.00061 -0.00028 7.36357 d19 3.36576 0.00001 0.00058 0.00361 0.00420 3.36996 d20 1.27157 0.00018 0.00049 0.00370 0.00419 1.27575 d21 5.40782 -0.00003 -0.00012 0.00392 0.00381 5.41163 d22 2.74617 0.00005 0.01584 0.00741 0.02324 2.76941 d23 0.68623 0.00004 0.01737 0.00742 0.02479 0.71102 d24 4.82575 0.00004 0.01642 0.00758 0.02399 4.84974 d25 3.08540 0.00000 -0.00076 -0.00036 -0.00112 3.08428 d26 1.01410 0.00000 -0.00140 -0.00023 -0.00163 1.01247 d27 5.17776 0.00006 -0.00048 -0.00075 -0.00123 5.17654 d28 3.11756 -0.00004 -0.00554 -0.00344 -0.00898 3.10858 d29 1.05241 -0.00003 -0.00514 -0.00396 -0.00910 1.04331 d30 5.17861 -0.00004 -0.00577 -0.00369 -0.00946 5.16915 d31 2.68021 0.00000 -0.00522 -0.00362 -0.00885 2.67136 d32 0.61884 -0.00003 -0.00527 -0.00406 -0.00933 0.60951 d33 4.74161 -0.00002 -0.00566 -0.00381 -0.00947 4.73214 d34 1.10325 0.00007 0.00662 0.00657 0.01319 1.11644 d35 -1.01978 0.00004 0.00643 0.00709 0.01351 -1.00627 d36 3.19460 0.00004 0.00703 0.00644 0.01346 3.20807 d37 -1.83354 0.00000 -0.02608 0.00348 -0.02261 -1.85615 d38 2.34183 0.00000 -0.02647 0.00355 -0.02292 2.31891 d39 0.26015 0.00001 -0.02687 0.00360 -0.02327 0.23688 d5 9.32197 -0.00075 -0.00129 0.00012 -0.00118 9.32079 d9 5.49779 -0.02715 0.00000 0.00000 0.00000 5.49779 Item Value Threshold Converged? Maximum Force 0.002068 0.002500 YES RMS Force 0.000418 0.001667 YES Maximum Displacement 0.024792 0.010000 NO RMS Displacement 0.006092 0.006667 YES Predicted change in Energy=-5.126772D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.362868( 1) 3 3 N 2 1.344292( 2) 1 121.415( 42) 4 4 C 3 1.343670( 3) 2 119.311( 43) 1 -0.327( 82) 0 5 5 C 4 1.363871( 4) 3 121.545( 44) 2 0.581( 83) 0 6 6 C 1 1.406385( 5) 2 121.230( 45) 3 -1.535( 84) 0 7 7 C 6 1.518142( 6) 1 121.397( 46) 2 175.466( 85) 0 8 8 Si 7 1.933232( 7) 6 118.021( 47) 1 534.042( 86) 0 9 9 C 8 1.892689( 8) 7 109.731( 48) 6 312.630( 87) 0 10 10 C 8 1.883033( 9) 7 108.877( 49) 6 197.894( 88) 0 11 11 C 8 1.884090( 10) 7 111.295( 50) 6 75.530( 89) 0 12 12 Si 7 1.959255( 11) 6 110.545( 51) 1 315.000( 90) 0 13 13 C 12 1.878666( 12) 7 112.056( 52) 6 195.901( 91) 0 14 14 C 12 1.891920( 13) 7 109.917( 53) 6 76.862( 92) 0 15 15 C 12 1.883448( 14) 7 108.803( 54) 6 315.797( 93) 0 16 16 C 3 1.495264( 15) 2 120.911( 55) 1 179.048( 94) 0 17 17 H 1 1.066392( 16) 2 118.106( 56) 3 180.564( 95) 0 18 18 H 2 1.068734( 17) 1 121.721( 57) 6 178.948( 96) 0 19 19 H 4 1.069503( 18) 3 116.731( 58) 2 181.071( 97) 0 20 20 H 5 1.063909( 19) 4 117.893( 59) 3 181.524( 98) 0 21 21 H 7 1.101017( 20) 6 104.712( 60) 1 421.901( 99) 0 22 22 H 9 1.088592( 21) 8 108.458( 61) 7 193.084(100) 0 23 23 H 9 1.084913( 22) 8 115.964( 62) 7 73.095(101) 0 24 24 H 9 1.088830( 23) 8 110.866( 63) 7 310.064(102) 0 25 25 H 10 1.088305( 24) 8 108.624( 64) 7 158.676(103) 0 26 26 H 10 1.088461( 25) 8 112.274( 65) 7 40.738(104) 0 27 27 H 10 1.083128( 26) 8 113.705( 66) 7 277.870(105) 0 28 28 H 11 1.088299( 27) 8 109.921( 67) 7 176.716(106) 0 29 29 H 11 1.087782( 28) 8 111.654( 68) 7 58.010(107) 0 30 30 H 11 1.087669( 29) 8 113.565( 69) 7 296.594(108) 0 31 31 H 13 1.089171( 30) 12 107.739( 70) 7 178.108(109) 0 32 32 H 13 1.085301( 31) 12 113.527( 71) 7 59.777(110) 0 33 33 H 13 1.085675( 32) 12 112.863( 72) 7 296.170(111) 0 34 34 H 14 1.088205( 33) 12 108.582( 73) 7 153.058(112) 0 35 35 H 14 1.088225( 34) 12 112.893( 74) 7 34.923(113) 0 36 36 H 14 1.086848( 35) 12 113.595( 75) 7 271.132(114) 0 37 37 H 15 1.086452( 36) 12 113.272( 76) 7 63.967(115) 0 38 38 H 15 1.088064( 37) 12 111.242( 77) 7 -57.655(116) 0 39 39 H 15 1.088184( 38) 12 109.853( 78) 7 183.809(117) 0 40 40 H 16 1.079482( 39) 3 109.075( 79) 2 -106.349(118) 0 41 41 H 16 1.078887( 40) 3 108.987( 80) 2 132.864(119) 0 42 42 H 16 1.077774( 41) 3 108.818( 81) 2 13.572(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.362868 3 7 0 1.147243 0.000000 2.063551 4 6 0 2.319295 -0.006691 1.406513 5 6 0 2.373384 -0.001704 0.043724 6 6 0 1.202158 0.032215 -0.729176 7 6 0 1.211419 -0.070016 -2.243843 8 14 0 2.898440 0.160469 -3.159388 9 6 0 3.784062 1.693720 -2.490742 10 6 0 2.560832 0.534336 -4.973790 11 6 0 3.986646 -1.367514 -2.983683 12 14 0 0.009118 -1.495789 -2.844113 13 6 0 0.331601 -1.985741 -4.628864 14 6 0 -1.786904 -0.909947 -2.741867 15 6 0 0.270739 -3.009463 -1.754285 16 6 0 1.134204 0.021316 3.558606 17 1 0 -0.940592 0.009263 -0.502386 18 1 0 -0.909052 -0.007670 1.924792 19 1 0 3.205880 -0.024278 2.004420 20 1 0 3.332131 -0.032491 -0.416448 21 1 0 0.649140 0.812179 -2.587081 22 1 0 4.603237 1.939681 -3.164157 23 1 0 4.213102 1.599623 -1.498720 24 1 0 3.116131 2.553547 -2.479929 25 1 0 3.435162 1.026092 -5.395847 26 1 0 1.721749 1.215014 -5.105566 27 1 0 2.370854 -0.348251 -5.572217 28 1 0 4.904115 -1.236952 -3.554296 29 1 0 3.494188 -2.257519 -3.369230 30 1 0 4.277120 -1.578771 -1.957028 31 1 0 -0.347436 -2.800295 -4.877266 32 1 0 1.339677 -2.348001 -4.803306 33 1 0 0.134516 -1.180264 -5.329616 34 1 0 -2.372378 -1.456387 -3.478626 35 1 0 -1.901109 0.147360 -2.972716 36 1 0 -2.252634 -1.100981 -1.778622 37 1 0 0.002857 -2.841509 -0.714858 38 1 0 1.306862 -3.340508 -1.781537 39 1 0 -0.340329 -3.834521 -2.114865 40 1 0 1.426766 1.002713 3.899999 41 1 0 1.818605 -0.727273 3.926312 42 1 0 0.137498 -0.204628 3.900838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362868 0.000000 3 N 2.361018 1.344292 0.000000 4 C 2.712462 2.319715 1.343670 0.000000 5 C 2.373787 2.715345 2.362864 1.363871 0.000000 6 C 1.406385 2.413062 2.793452 2.410534 1.403671 7 C 2.550935 3.805365 4.308441 3.815298 2.566669 8 Si 4.290506 5.373780 5.511037 4.605519 3.249909 9 C 4.836487 5.660223 5.528389 4.497281 3.359761 10 C 5.619784 6.855408 7.197772 6.407755 5.049547 11 C 5.163894 6.054416 5.950368 4.889348 3.692322 12 Si 3.213478 4.464992 5.255271 5.061832 4.020154 13 C 5.047723 6.320916 7.028289 6.655324 5.471595 14 C 3.396891 4.568357 5.703443 5.906420 5.088459 15 C 3.493950 4.341292 4.939737 4.817039 4.086632 16 C 3.735044 2.471465 1.495264 2.456975 3.726995 17 H 1.066392 2.089013 3.308047 3.777700 3.358689 18 H 2.128676 1.068734 2.060985 3.269685 3.783232 19 H 3.781000 3.269533 2.059630 1.069503 2.130233 20 H 3.358211 3.777582 3.305327 2.085591 1.063909 21 H 2.788190 4.084497 4.747222 4.405537 3.249085 22 H 5.913040 6.741374 6.560121 5.467704 4.362537 23 H 4.749230 5.338325 4.964681 3.821928 2.885818 24 H 4.730848 5.567582 5.571385 4.721673 3.667398 25 H 6.478300 7.650715 7.869565 6.970216 5.636725 26 H 5.523358 6.803038 7.294008 6.652578 5.331062 27 H 6.065626 7.337413 7.741023 6.987273 5.626623 28 H 6.181700 7.053999 6.870542 5.727518 4.569046 29 H 5.353265 6.300674 6.334007 5.408726 4.241834 30 H 4.961475 5.639857 5.334202 4.197371 3.180308 31 H 5.634722 6.848478 7.632212 7.375741 6.281012 32 H 5.511768 6.732722 7.259742 6.708445 5.483370 33 H 5.460396 6.797092 7.554968 7.178158 5.939218 34 H 4.455343 5.584739 6.724918 6.926615 6.086485 35 H 3.531709 4.736372 5.888815 6.083846 5.233776 36 H 3.074087 4.019388 5.247248 5.678476 5.092091 37 H 2.930052 3.520104 4.135620 4.231110 3.776154 38 H 4.005091 4.770133 5.095995 4.722607 3.951791 39 H 4.392270 5.187871 5.863069 5.841745 5.168581 40 H 4.272130 3.078657 2.110950 2.834251 4.095827 41 H 4.387730 3.226065 2.109392 2.668205 3.988574 42 H 3.908621 2.549915 2.106438 3.319800 4.462924 6 7 8 9 10 6 C 0.000000 7 C 1.518142 0.000000 8 Si 2.966438 1.933232 0.000000 9 C 3.539766 3.128932 1.892689 0.000000 10 C 4.484961 3.104637 1.883033 3.000998 0.000000 11 C 3.846481 3.151627 1.884090 3.107280 3.100082 12 Si 2.868989 1.959255 3.345261 4.954597 3.894635 13 C 4.476336 3.183144 3.654346 5.479917 3.382195 14 C 3.724660 3.153325 4.824165 6.154495 5.096102 15 C 3.342184 3.124883 4.350585 5.916564 5.307377 16 C 4.288334 5.803681 6.947182 6.812730 8.666040 17 H 2.154841 2.769496 4.671262 5.395675 5.703431 18 H 3.391511 4.677372 6.354066 6.664607 7.741080 19 H 3.389785 4.693369 5.176250 4.846885 7.030189 20 H 2.153781 2.799679 2.783710 2.736191 4.656776 21 H 2.089494 1.101017 2.410729 3.257934 3.070529 22 H 4.597271 4.048492 2.464133 1.088592 3.069395 23 H 3.480625 3.514684 2.560726 1.084913 3.992611 24 H 3.617395 3.250653 2.497174 1.088830 3.256518 25 H 5.268009 4.010189 2.457463 3.001182 1.088305 26 H 4.563089 3.178238 2.506846 3.364461 1.088461 27 H 4.996564 3.535502 2.521683 3.957561 1.083128 28 H 4.826653 4.088402 2.476180 3.312779 3.262422 29 H 4.179254 3.355994 2.499122 4.058085 3.352644 30 H 3.682158 3.428867 2.524159 3.352186 4.063461 31 H 5.256521 4.101143 4.717303 6.554460 4.425733 32 H 4.720474 3.428778 3.380034 5.259133 3.134989 33 H 4.875860 3.451719 3.761214 5.444095 2.992236 34 H 4.748971 4.036126 5.522469 6.985760 5.525854 35 H 3.831057 3.204113 4.803196 5.911404 4.905402 36 H 3.784318 3.644034 5.480085 6.690229 6.004400 37 H 3.113972 3.388155 4.834460 6.166002 6.006502 38 H 3.534641 3.304384 4.085148 5.655347 5.174683 39 H 4.387602 4.073826 5.247914 6.907484 5.973032 40 H 4.735143 6.240507 7.260176 6.846598 8.958216 41 H 4.757142 6.234700 7.222276 7.134621 9.019667 42 H 4.756745 6.239273 7.589656 7.599569 9.229173 11 12 13 14 15 11 C 0.000000 12 Si 3.982042 0.000000 13 C 4.055636 1.878666 0.000000 14 C 5.796700 1.891920 3.034164 0.000000 15 C 4.244453 1.883448 3.052034 3.101158 0.000000 16 C 7.270957 6.675495 8.468005 7.006860 6.177217 17 H 5.685950 2.941227 4.756715 2.564462 3.485295 18 H 7.064713 5.079369 6.957183 4.833471 4.892676 19 H 5.224467 5.991069 7.490613 6.945470 5.626211 20 H 2.966711 4.367747 5.528365 5.690521 4.474851 21 H 4.005909 2.408819 3.478228 2.987305 3.929591 22 H 3.369021 5.745503 5.983409 7.009467 6.726983 23 H 3.325703 5.391209 6.141554 6.621438 6.070520 24 H 4.047998 5.116960 5.742531 6.008674 6.290460 25 H 3.442677 4.960746 4.392208 6.169427 6.289693 26 H 4.037524 3.923739 3.522015 4.734257 5.584149 27 H 3.217171 3.786448 2.780260 5.060962 5.105794 28 H 1.088299 4.953014 4.756392 6.748090 5.277311 29 H 1.087782 3.605785 3.415040 5.486298 3.682945 30 H 1.087669 4.360005 4.782411 6.151072 4.258999 31 H 4.941942 2.441840 1.089171 3.194591 3.190439 32 H 3.358396 2.516960 1.085301 4.011613 3.297982 33 H 4.514130 2.508587 1.085675 3.234405 4.018397 34 H 6.378875 2.464890 2.985760 1.088205 3.517309 35 H 6.079525 2.522984 3.503989 1.088225 4.020824 36 H 6.360175 2.531140 3.947778 1.086848 3.163907 37 H 4.815683 2.518874 4.019931 3.323092 1.086452 38 H 3.538235 2.493230 3.300575 4.049845 1.088064 39 H 5.056054 2.474588 3.192125 3.322476 1.088184 40 H 7.717256 7.330436 9.103392 7.622358 7.028861 41 H 7.270375 7.050072 8.774164 7.582722 6.314544 42 H 7.972758 6.868620 8.715839 6.951714 6.313895 16 17 18 19 20 16 C 0.000000 17 H 4.560327 0.000000 18 H 2.616311 2.427443 0.000000 19 H 2.590253 4.845455 4.115736 0.000000 20 H 4.542558 4.273792 4.844550 2.424172 0.000000 21 H 6.215321 2.741874 4.843254 5.321510 3.552965 22 H 7.804477 6.445586 7.750801 5.702976 3.613181 23 H 6.127578 5.484751 6.367126 3.990432 2.147375 24 H 6.841354 5.180836 6.493343 5.173261 3.315449 25 H 9.299796 6.642825 8.575116 7.477955 5.091722 26 H 8.765729 5.452629 7.605394 7.368202 5.112478 27 H 9.221594 6.066026 8.190172 7.629394 5.254114 28 H 8.147935 6.710276 8.082355 5.937500 3.710519 29 H 7.665345 5.746683 7.244102 5.826372 3.700802 30 H 6.546787 5.644675 6.665829 4.388289 2.378523 31 H 9.017799 5.233071 7.374427 8.227390 6.410839 32 H 8.693529 5.408718 7.470022 7.431523 5.345651 33 H 9.024614 5.086549 7.422294 8.034778 5.973386 34 H 8.000148 3.613329 5.782477 7.951836 6.629166 35 H 7.203275 2.654089 4.999379 7.133210 5.826976 36 H 6.419986 2.140764 4.088498 6.728007 5.846947 37 H 5.266708 3.010339 3.978691 5.058718 4.366200 38 H 6.312590 4.231813 5.454811 5.379324 4.111954 39 H 7.016410 4.211304 5.593485 6.637927 5.552209 40 H 1.079482 5.096306 3.221547 2.795206 4.830505 41 H 1.078887 5.269632 3.458905 2.472328 4.651135 42 H 1.077774 4.538327 2.244731 3.611633 5.373478 21 22 23 24 25 21 H 0.000000 22 H 4.152007 0.000000 23 H 3.808730 1.743997 0.000000 24 H 3.021571 1.748280 1.753878 0.000000 25 H 3.961925 2.679456 4.015187 3.307186 0.000000 26 H 2.766864 3.549251 4.400466 3.260359 1.748066 27 H 3.636198 4.002114 4.876624 4.305590 1.747190 28 H 4.820711 3.214613 3.570581 4.326549 3.266573 29 H 4.257828 4.346094 4.346630 4.907151 3.859114 30 H 4.390427 3.734035 3.211905 4.324046 4.395416 31 H 4.391820 7.064792 7.181390 6.812279 5.405387 32 H 3.921127 5.632216 5.895812 5.707805 4.015802 33 H 3.428726 5.864532 6.248071 5.563459 3.970724 34 H 3.882115 7.764752 7.525143 6.870276 6.600451 35 H 2.663544 6.749487 6.454867 5.586168 5.926172 36 H 3.568484 7.626815 7.012656 6.532308 7.068223 37 H 4.156000 7.072648 6.169624 6.474147 6.975006 38 H 4.280924 6.376373 5.738564 6.204925 6.054758 39 H 4.774292 7.673414 7.116410 7.272400 6.974578 40 H 6.536300 7.801935 6.104600 6.779567 9.510361 41 H 6.794251 8.071034 6.370168 7.313500 9.622380 42 H 6.587015 8.628734 7.001507 7.562670 9.940705 26 27 28 29 30 26 H 0.000000 27 H 1.755817 0.000000 28 H 4.306510 3.358453 0.000000 29 H 4.267890 3.124154 1.750343 0.000000 30 H 4.924271 4.268210 1.749636 1.751569 0.000000 31 H 4.522870 3.726202 5.636762 4.162554 5.604144 32 H 3.596167 2.377720 3.936963 2.589725 4.161920 33 H 2.882162 2.398396 5.089602 4.036209 5.356708 34 H 5.152203 5.301823 7.280194 5.922024 6.822467 35 H 4.337515 5.025206 6.968904 5.920295 6.494741 36 H 5.676981 6.027819 7.374996 6.074008 6.549641 37 H 6.219991 5.951275 5.887219 4.424491 4.626751 38 H 5.654563 4.945193 4.528560 2.911706 3.457882 39 H 6.220471 5.608732 6.026900 4.331730 5.141416 40 H 9.012896 9.614535 8.524938 8.230738 7.006665 41 H 9.238868 9.522116 8.107999 7.640299 6.432965 42 H 9.254218 9.733821 8.908723 8.266536 7.303378 31 32 33 34 35 31 H 0.000000 32 H 1.748254 0.000000 33 H 1.749686 1.758700 0.000000 34 H 2.804045 4.040928 3.128406 0.000000 35 H 3.837953 4.481136 3.385459 1.746438 0.000000 36 H 4.014853 4.858855 4.279525 1.740882 1.762891 37 H 4.177325 4.329669 4.906430 3.898553 4.201945 38 H 3.551348 3.180760 4.316238 4.468426 4.886226 39 H 2.949667 3.501410 4.195853 3.412417 4.362032 40 H 9.728878 9.326435 9.571891 8.655911 7.683788 41 H 9.300116 8.891702 9.418787 8.539851 7.886561 42 H 9.166666 9.044412 9.281872 7.894484 7.178130 36 37 38 39 40 36 H 0.000000 37 H 3.041097 0.000000 38 H 4.205413 1.757052 0.000000 39 H 3.352941 1.750391 1.751683 0.000000 40 H 7.085919 6.172720 7.152468 7.918337 0.000000 41 H 7.018612 5.413631 6.298446 7.128241 1.774002 42 H 6.226752 5.317511 6.594735 7.042239 1.766320 41 42 41 H 0.000000 42 H 1.760661 0.000000 Interatomic angles: C1-C2-N3=121.4146 C2-N3-C4=119.3105 N3-C4-C5=121.5454 C2-C1-C6=121.23 C1-C6-C7=121.3967 C6-C7-Si8=118.0209 C7-Si8-C9=109.7307 C7-Si8-C10=108.877 C9-Si8-C10=105.2752 C7-Si8-C11=111.2947 C9-Si8-C11=110.7184 C10-Si8-C11=110.7585 C6-C7-Si12=110.5446 Si8-C7-Si12=118.5003 C7-Si12-C13=112.0558 C7-Si12-C14=109.9165 C13-Si12-C14=107.1607 C7-Si12-C15=108.8034 C13-Si12-C15=108.4374 C14-Si12-C15=110.4539 C2-N3-C16=120.9115 C4-N3-C16=119.775 C2-C1-H17=118.1063 C6-C1-H17=120.63 C1-C2-H18=121.7211 N3-C2-H18=116.8626 N3-C4-H19=116.7311 C5-C4-H19=121.7216 C4-C5-H20=117.8928 C6-C7-H21=104.712 Si8-C7-H21=101.6824 Si12-C7-H21=100.0312 Si8-C9-H22=108.4578 Si8-C9-H23=115.9643 H22-C9-H23=106.7176 Si8-C9-H24=110.8659 H22-C9-H24=106.8183 H23-C9-H24=107.5778 Si8-C10-H25=108.6237 Si8-C10-H26=112.2735 H25-C10-H26=106.846 Si8-C10-H27=113.7048 H25-C10-H27=107.148 H26-C10-H27=107.9069 Si8-C11-H28=109.921 Si8-C11-H29=111.6544 H28-C11-H29=107.0962 Si8-C11-H30=113.5652 H28-C11-H30=107.0415 H29-C11-H30=107.2499 Si12-C13-H31=107.7395 Si12-C13-H32=113.5274 H31-C13-H32=107.0255 Si12-C13-H33=112.8634 H31-C13-H33=107.1259 H32-C13-H33=108.2107 Si12-C14-H34=108.5822 Si12-C14-H35=112.8934 H34-C14-H35=106.726 Si12-C14-H36=113.5946 H34-C14-H36=106.3339 H35-C14-H36=108.2891 Si12-C15-H37=113.2722 Si12-C15-H38=111.2415 H37-C15-H38=107.8058 Si12-C15-H39=109.8528 H37-C15-H39=107.2036 H38-C15-H39=107.2031 N3-C16-H40=109.0753 N3-C16-H41=108.9868 H40-C16-H41=110.5544 N3-C16-H42=108.8182 H40-C16-H42=109.9258 H41-C16-H42=109.4486 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.724833 0.919883 -0.793851 2 6 0 3.071437 0.852162 -0.595151 3 7 0 3.636596 -0.199833 0.022118 4 6 0 2.856772 -1.203285 0.458477 5 6 0 1.504784 -1.185819 0.279679 6 6 0 0.874556 -0.124567 -0.388790 7 6 0 -0.633996 -0.010509 -0.515340 8 14 0 -1.700955 -1.566757 -0.094533 9 6 0 -0.974462 -3.090193 -0.951050 10 6 0 -3.416296 -1.349172 -0.840235 11 6 0 -1.811391 -1.837751 1.766693 12 14 0 -1.246332 1.740888 0.114208 13 6 0 -3.097932 1.768931 0.430716 14 6 0 -0.883575 3.058843 -1.193754 15 6 0 -0.360405 2.150767 1.724957 16 6 0 5.117534 -0.272363 0.215444 17 1 0 1.333689 1.774543 -1.297589 18 1 0 3.726595 1.633760 -0.914629 19 1 0 3.347393 -2.010981 0.959230 20 1 0 0.940543 -1.998852 0.670207 21 1 0 -0.816458 0.099444 -1.595551 22 1 0 -1.704332 -3.896130 -0.898249 23 1 0 -0.051898 -3.476620 -0.530826 24 1 0 -0.797780 -2.893874 -2.007361 25 1 0 -3.877632 -2.329517 -0.942704 26 1 0 -3.380692 -0.911646 -1.836252 27 1 0 -4.080921 -0.745180 -0.234734 28 1 0 -2.462923 -2.682886 1.980347 29 1 0 -2.232943 -0.972739 2.273957 30 1 0 -0.851780 -2.049172 2.233032 31 1 0 -3.355226 2.757863 0.807687 32 1 0 -3.420774 1.050377 1.177263 33 1 0 -3.682326 1.608130 -0.470015 34 1 0 -1.605092 3.865805 -1.082331 35 1 0 -0.985925 2.685418 -2.210765 36 1 0 0.099365 3.511747 -1.094024 37 1 0 0.714273 2.259405 1.608160 38 1 0 -0.537583 1.385679 2.478039 39 1 0 -0.737195 3.089839 2.125351 40 1 0 5.527392 -0.999970 -0.468578 41 1 0 5.324927 -0.553240 1.236274 42 1 0 5.541992 0.698231 0.017000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5538452 0.3088608 0.2326230 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1422.4128497689 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.66321096 A.U. after 10 cycles Convg = 0.4351D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000852190 0.012038457 -0.000796788 2 6 -0.000015136 0.000000427 -0.000003778 3 7 0.000046400 -0.000004814 -0.000011366 4 6 -0.000021576 -0.000009630 0.000049873 5 6 -0.000022924 0.000069725 -0.000082208 6 6 0.003703962 -0.020127444 0.001505740 7 6 -0.008792355 0.013231394 -0.001034872 8 14 -0.000019431 0.000013616 -0.000006370 9 6 0.000003380 0.000013943 -0.000003638 10 6 -0.000008387 -0.000043737 -0.000004157 11 6 -0.000015420 0.000001304 -0.000005918 12 14 0.005933496 -0.005073756 0.000358099 13 6 -0.000031412 0.000003109 -0.000003511 14 6 -0.000027111 -0.000042292 -0.000031077 15 6 0.000014140 -0.000003813 0.000007887 16 6 -0.000006214 0.000006821 0.000003417 17 1 0.000088423 0.000008408 0.000084244 18 1 0.000002789 0.000004065 0.000008343 19 1 -0.000001310 -0.000014800 0.000000045 20 1 0.000016474 -0.000027674 -0.000035683 21 1 -0.000029251 -0.000059151 0.000036249 22 1 0.000003156 -0.000011248 0.000005183 23 1 0.000038924 0.000004759 -0.000030796 24 1 -0.000002470 0.000009423 -0.000012578 25 1 0.000006311 0.000000617 0.000000681 26 1 -0.000004866 0.000011911 0.000002348 27 1 0.000011047 0.000026008 0.000000843 28 1 0.000004195 -0.000003915 0.000002409 29 1 0.000008946 0.000012666 -0.000002476 30 1 -0.000034122 0.000018072 0.000057488 31 1 -0.000004694 0.000002630 -0.000003257 32 1 -0.000010386 -0.000010558 0.000006464 33 1 0.000006168 0.000007500 -0.000000951 34 1 -0.000015455 0.000006330 0.000003298 35 1 0.000016987 -0.000002928 -0.000005391 36 1 -0.000016152 -0.000021883 -0.000023418 37 1 -0.000007707 -0.000021667 -0.000017741 38 1 0.000020471 -0.000026173 -0.000004593 39 1 0.000009733 0.000014472 -0.000010120 40 1 0.000001438 0.000001746 0.000001368 41 1 -0.000000162 0.000000965 0.000002697 42 1 0.000002291 -0.000002884 -0.000005987 ------------------------------------------------------------------- Cartesian Forces: Max 0.020127444 RMS 0.002645710 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000073( 1) 3 N 2 -0.000028( 2) 1 -0.000432( 42) 4 C 3 0.000008( 3) 2 -0.000265( 43) 1 0.000090( 82) 0 5 C 4 0.000118( 4) 3 -0.000079( 44) 2 0.000096( 83) 0 6 C 1 -0.000033( 5) 2 -0.000519( 45) 3 0.000000( 84) 0 7 C 6 0.000158( 6) 1 0.000674( 46) 2 -0.000037( 85) 0 8 Si 7 -0.000003( 7) 6 -0.000013( 47) 1 0.000004( 86) 0 9 C 8 0.000019( 8) 7 0.000268( 48) 6 -0.000079( 87) 0 10 C 8 -0.000001( 9) 7 0.000029( 49) 6 0.000015( 88) 0 11 C 8 -0.000039( 10) 7 -0.000218( 50) 6 -0.000182( 89) 0 12 Si 7 0.000064( 11) 6 0.000557( 51) 1 -0.027356( 90) 0 13 C 12 -0.000006( 12) 7 0.000096( 52) 6 -0.000070( 91) 0 14 C 12 0.000018( 13) 7 0.000277( 53) 6 0.000111( 92) 0 15 C 12 0.000021( 14) 7 0.000094( 54) 6 -0.000186( 93) 0 16 C 3 0.000002( 15) 2 -0.000021( 55) 1 -0.000012( 94) 0 17 H 1 -0.000118( 16) 2 -0.000066( 56) 3 0.000016( 95) 0 18 H 2 0.000002( 17) 1 0.000017( 57) 6 -0.000007( 96) 0 19 H 4 -0.000001( 18) 3 -0.000002( 58) 2 0.000027( 97) 0 20 H 5 0.000031( 19) 4 0.000049( 59) 3 0.000048( 98) 0 21 H 7 -0.000044( 20) 6 -0.000046( 60) 1 -0.000115( 99) 0 22 H 9 -0.000003( 21) 8 -0.000010( 61) 7 -0.000022( 100) 0 23 H 9 -0.000013( 22) 8 0.000039( 62) 7 0.000082( 101) 0 24 H 9 0.000009( 23) 8 -0.000002( 63) 7 -0.000025( 102) 0 25 H 10 0.000005( 24) 8 -0.000007( 64) 7 0.000003( 103) 0 26 H 10 0.000011( 25) 8 -0.000007( 65) 7 0.000012( 104) 0 27 H 10 -0.000024( 26) 8 0.000027( 66) 7 -0.000016( 105) 0 28 H 11 0.000002( 27) 8 0.000011( 67) 7 0.000004( 106) 0 29 H 11 -0.000014( 28) 8 -0.000001( 68) 7 0.000015( 107) 0 30 H 11 0.000042( 29) 8 -0.000102( 69) 7 0.000045( 108) 0 31 H 13 0.000002( 30) 12 0.000002( 70) 7 0.000012( 109) 0 32 H 13 -0.000007( 31) 12 -0.000005( 71) 7 0.000027( 110) 0 33 H 13 0.000005( 32) 12 -0.000004( 72) 7 0.000015( 111) 0 34 H 14 0.000003( 33) 12 0.000034( 73) 7 0.000001( 112) 0 35 H 14 -0.000003( 34) 12 -0.000036( 74) 7 0.000007( 113) 0 36 H 14 -0.000010( 35) 12 0.000025( 75) 7 -0.000061( 114) 0 37 H 15 -0.000018( 36) 12 0.000030( 76) 7 0.000032( 115) 0 38 H 15 0.000028( 37) 12 0.000025( 77) 7 -0.000028( 116) 0 39 H 15 -0.000013( 38) 12 -0.000026( 78) 7 0.000017( 117) 0 40 H 16 0.000002( 39) 3 0.000001( 79) 2 -0.000002( 118) 0 41 H 16 0.000000( 40) 3 0.000006( 80) 2 0.000001( 119) 0 42 H 16 -0.000003( 41) 3 -0.000011( 81) 2 0.000006( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.027355801 RMS 0.002500164 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 12 out of a maximum of 130 on scan point 17 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 3 4 6 5 7 9 8 11 10 12 Trust test= 2.94D-01 RLast= 2.37D-02 DXMaxT set to 5.00D-02 Eigenvalues --- 0.00059 0.00213 0.00437 0.00645 0.00789 Eigenvalues --- 0.01030 0.01373 0.02192 0.03629 0.04166 Eigenvalues --- 0.04945 0.07442 0.07746 0.07782 0.07865 Eigenvalues --- 0.08083 0.08216 0.08244 0.08308 0.08551 Eigenvalues --- 0.09100 0.09225 0.09367 0.09495 0.09791 Eigenvalues --- 0.10447 0.11028 0.13028 0.13493 0.15856 Eigenvalues --- 0.17159 0.17780 0.17899 0.18324 0.18731 Eigenvalues --- 0.18862 0.19522 0.19725 0.19931 0.20182 Eigenvalues --- 0.20623 0.21146 0.21763 0.22097 0.22740 Eigenvalues --- 0.23265 0.24459 0.26565 0.28341 0.29025 Eigenvalues --- 0.29943 0.30182 0.30259 0.30678 0.31182 Eigenvalues --- 0.31574 0.31710 0.31935 0.32372 0.32585 Eigenvalues --- 0.33085 0.33173 0.33328 0.33696 0.33897 Eigenvalues --- 0.34058 0.34200 0.34479 0.35098 0.35139 Eigenvalues --- 0.35533 0.36064 0.36397 0.36625 0.37617 Eigenvalues --- 0.38114 0.38352 0.38380 0.38407 0.38444 Eigenvalues --- 0.38479 0.38506 0.38529 0.38586 0.38625 Eigenvalues --- 0.38677 0.38822 0.39036 0.39274 0.39290 Eigenvalues --- 0.39490 0.39807 0.40148 0.40506 0.40651 Eigenvalues --- 0.40818 0.41169 0.41248 0.41312 0.41611 Eigenvalues --- 0.42967 0.43875 0.45664 0.47259 0.49066 Eigenvalues --- 0.50221 0.51312 0.51902 0.55518 0.56552 Eigenvalues --- 0.61435 0.64304 0.68312 0.76414 0.83551 Eigenvalues --- 0.99261 2.14657 3.48192 24.156981000.00000 RFO step: Lambda=-1.07486778D-06. Quartic linear search produced a step of -0.48085. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57545 -0.00007 0.00003 0.00004 0.00007 2.57552 r2 2.54034 -0.00003 0.00000 -0.00001 -0.00002 2.54033 r3 2.53917 0.00001 -0.00004 0.00004 0.00000 2.53916 r4 2.57734 0.00012 0.00004 -0.00003 0.00001 2.57735 r5 2.65768 -0.00003 -0.00001 -0.00009 -0.00011 2.65758 r6 2.86887 0.00016 0.00035 0.00003 0.00038 2.86925 r7 3.65328 0.00000 -0.00012 0.00008 -0.00004 3.65324 r8 3.57666 0.00002 0.00000 -0.00001 -0.00001 3.57665 r9 3.55842 0.00000 0.00002 -0.00003 -0.00002 3.55840 r10 3.56041 -0.00004 -0.00001 -0.00002 -0.00003 3.56038 r11 3.70245 0.00006 0.00001 -0.00004 -0.00003 3.70243 r12 3.55016 -0.00001 -0.00003 0.00001 -0.00002 3.55014 r13 3.57521 0.00002 0.00002 0.00004 0.00006 3.57527 r14 3.55920 0.00002 0.00000 0.00000 0.00000 3.55921 r15 2.82564 0.00000 0.00002 0.00001 0.00003 2.82566 r16 2.01519 -0.00012 -0.00009 -0.00007 -0.00016 2.01503 r17 2.01962 0.00000 -0.00001 0.00000 -0.00001 2.01961 r18 2.02107 0.00000 0.00001 0.00000 0.00001 2.02108 r19 2.01050 0.00003 -0.00003 0.00007 0.00004 2.01054 r20 2.08062 -0.00004 -0.00001 -0.00007 -0.00008 2.08054 r21 2.05714 0.00000 0.00002 -0.00001 0.00001 2.05715 r22 2.05019 -0.00001 -0.00002 0.00004 0.00001 2.05020 r23 2.05759 0.00001 0.00001 -0.00001 0.00000 2.05759 r24 2.05660 0.00001 0.00002 0.00000 0.00002 2.05661 r25 2.05689 0.00001 0.00001 0.00002 0.00003 2.05692 r26 2.04681 -0.00002 -0.00006 -0.00003 -0.00009 2.04672 r27 2.05659 0.00000 -0.00002 0.00000 -0.00002 2.05657 r28 2.05561 -0.00001 0.00002 0.00000 0.00002 2.05563 r29 2.05540 0.00004 0.00003 0.00000 0.00003 2.05543 r30 2.05823 0.00000 0.00001 0.00000 0.00000 2.05824 r31 2.05092 -0.00001 0.00000 0.00001 0.00001 2.05093 r32 2.05163 0.00001 -0.00002 0.00001 -0.00001 2.05162 r33 2.05641 0.00000 0.00000 0.00000 0.00000 2.05640 r34 2.05645 0.00000 0.00001 0.00000 0.00001 2.05646 r35 2.05385 -0.00001 -0.00003 0.00000 -0.00003 2.05381 r36 2.05310 -0.00002 -0.00004 0.00002 -0.00002 2.05307 r37 2.05614 0.00003 0.00008 -0.00004 0.00005 2.05619 r38 2.05637 -0.00001 0.00000 0.00000 0.00000 2.05636 r39 2.03993 0.00000 -0.00001 0.00000 -0.00001 2.03992 r40 2.03880 0.00000 0.00001 0.00001 0.00003 2.03883 r41 2.03670 0.00000 -0.00001 -0.00002 -0.00003 2.03667 a1 2.11909 -0.00043 -0.00001 0.00005 0.00004 2.11913 a2 2.08236 -0.00026 0.00001 0.00003 0.00004 2.08240 a3 2.12137 -0.00008 -0.00001 -0.00007 -0.00007 2.12129 a4 2.11586 -0.00052 0.00000 -0.00010 -0.00010 2.11576 a5 2.11877 0.00067 0.00020 0.00054 0.00074 2.11952 a6 2.05985 -0.00001 -0.00033 -0.00038 -0.00072 2.05913 a7 1.91516 0.00027 0.00031 -0.00005 0.00026 1.91542 a8 1.90026 0.00003 0.00074 0.00000 0.00074 1.90100 a9 1.94246 -0.00022 -0.00092 0.00006 -0.00087 1.94159 a10 1.92937 0.00056 0.00058 0.00027 0.00084 1.93021 a11 1.95574 0.00010 0.00022 -0.00018 0.00004 1.95579 a12 1.91840 0.00028 0.00051 0.00016 0.00067 1.91908 a13 1.89898 0.00009 -0.00016 0.00035 0.00018 1.89916 a14 2.11030 -0.00002 0.00008 0.00004 0.00012 2.11043 a15 2.06134 -0.00007 -0.00006 -0.00004 -0.00009 2.06125 a16 2.12443 0.00002 0.00002 -0.00002 0.00000 2.12443 a17 2.03734 0.00000 0.00000 0.00000 -0.00001 2.03734 a18 2.05762 0.00005 -0.00001 0.00010 0.00008 2.05770 a19 1.82757 -0.00005 -0.00031 0.00008 -0.00023 1.82734 a20 1.89295 -0.00001 -0.00016 -0.00006 -0.00023 1.89272 a21 2.02396 0.00004 0.00033 -0.00024 0.00009 2.02405 a22 1.93498 0.00000 -0.00013 0.00021 0.00009 1.93506 a23 1.89584 -0.00001 -0.00021 -0.00005 -0.00026 1.89558 a24 1.95954 -0.00001 0.00003 -0.00004 0.00000 1.95954 a25 1.98452 0.00003 0.00019 0.00009 0.00028 1.98480 a26 1.91848 0.00001 0.00036 0.00000 0.00036 1.91884 a27 1.94874 0.00000 -0.00021 -0.00007 -0.00028 1.94845 a28 1.98209 -0.00010 -0.00022 0.00004 -0.00019 1.98190 a29 1.88041 0.00000 -0.00022 0.00003 -0.00019 1.88022 a30 1.98143 -0.00001 -0.00013 -0.00003 -0.00017 1.98126 a31 1.96984 0.00000 0.00032 -0.00002 0.00030 1.97014 a32 1.89512 0.00003 -0.00010 0.00006 -0.00004 1.89508 a33 1.97036 -0.00004 -0.00016 -0.00009 -0.00026 1.97011 a34 1.98260 0.00003 0.00029 0.00005 0.00034 1.98294 a35 1.97697 0.00003 0.00030 -0.00007 0.00023 1.97720 a36 1.94153 0.00002 -0.00020 0.00029 0.00008 1.94162 a37 1.91729 -0.00003 -0.00010 -0.00017 -0.00027 1.91702 a38 1.90372 0.00000 0.00000 0.00000 0.00000 1.90372 a39 1.90218 0.00001 0.00002 0.00003 0.00006 1.90223 a40 1.89924 -0.00001 -0.00004 -0.00004 -0.00007 1.89917 d1 -0.00571 0.00009 0.00007 0.00003 0.00010 -0.00561 d2 0.01014 0.00010 0.00008 0.00011 0.00019 0.01033 d3 -0.02679 0.00000 -0.00002 -0.00003 -0.00005 -0.02684 d4 3.06246 -0.00004 0.00006 0.00037 0.00043 3.06288 d6 5.45642 -0.00008 -0.00224 0.00083 -0.00141 5.45501 d7 3.45391 0.00002 -0.00216 0.00049 -0.00167 3.45223 d8 1.31825 -0.00018 -0.00245 0.00056 -0.00189 1.31636 d10 3.41911 -0.00007 -0.00030 -0.00145 -0.00175 3.41737 d11 1.34150 0.00011 -0.00026 -0.00111 -0.00137 1.34013 d12 5.51170 -0.00019 -0.00070 -0.00136 -0.00206 5.50964 d13 3.12498 -0.00001 0.00028 0.00025 0.00053 3.12551 d14 3.15144 0.00002 0.00002 -0.00007 -0.00006 3.15138 d15 3.12324 -0.00001 -0.00006 -0.00003 -0.00009 3.12315 d16 3.16029 0.00003 0.00012 0.00009 0.00021 3.16050 d17 3.16819 0.00005 0.00013 -0.00012 0.00001 3.16820 d18 7.36357 -0.00012 -0.00039 -0.00003 -0.00042 7.36315 d19 3.36996 -0.00002 -0.00167 0.00085 -0.00082 3.36913 d20 1.27575 0.00008 -0.00172 0.00106 -0.00067 1.27509 d21 5.41163 -0.00003 -0.00190 0.00094 -0.00096 5.41067 d22 2.76941 0.00000 -0.00182 0.00087 -0.00095 2.76846 d23 0.71102 0.00001 -0.00166 0.00096 -0.00070 0.71032 d24 4.84974 -0.00002 -0.00184 0.00087 -0.00097 4.84877 d25 3.08428 0.00000 0.00009 0.00301 0.00310 3.08738 d26 1.01247 0.00002 -0.00004 0.00308 0.00303 1.01550 d27 5.17654 0.00005 0.00031 0.00311 0.00342 5.17996 d28 3.10858 0.00001 0.00105 0.00172 0.00277 3.11135 d29 1.04331 0.00003 0.00134 0.00172 0.00306 1.04637 d30 5.16915 0.00002 0.00114 0.00173 0.00288 5.17202 d31 2.67136 0.00000 0.00117 -0.00074 0.00043 2.67179 d32 0.60951 0.00001 0.00137 -0.00071 0.00066 0.61017 d33 4.73214 -0.00006 0.00121 -0.00073 0.00048 4.73262 d34 1.11644 0.00003 -0.00243 0.00069 -0.00174 1.11470 d35 -1.00627 -0.00003 -0.00270 0.00056 -0.00214 -1.00841 d36 3.20807 0.00002 -0.00232 0.00049 -0.00184 3.20623 d37 -1.85615 0.00000 -0.00453 -0.00282 -0.00735 -1.86350 d38 2.31891 0.00000 -0.00461 -0.00284 -0.00745 2.31145 d39 0.23688 0.00001 -0.00468 -0.00289 -0.00757 0.22931 d5 9.32079 0.00000 -0.00020 0.00035 0.00015 9.32094 d9 5.49779 -0.02736 0.00000 0.00000 0.00000 5.49779 Item Value Threshold Converged? Maximum Force 0.000674 0.002500 YES RMS Force 0.000122 0.001667 YES Maximum Displacement 0.007565 0.010000 YES RMS Displacement 0.001478 0.006667 YES Predicted change in Energy=-1.377694D-06 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! r1 1.3629 -DE/DX = -0.0001 ! ! r2 1.3443 -DE/DX = 0.0 ! ! r3 1.3437 -DE/DX = 0.0 ! ! r4 1.3639 -DE/DX = 0.0001 ! ! r5 1.4064 -DE/DX = 0.0 ! ! r6 1.5181 -DE/DX = 0.0002 ! ! r7 1.9332 -DE/DX = 0.0 ! ! r8 1.8927 -DE/DX = 0.0 ! ! r9 1.883 -DE/DX = 0.0 ! ! r10 1.8841 -DE/DX = 0.0 ! ! r11 1.9593 -DE/DX = 0.0001 ! ! r12 1.8787 -DE/DX = 0.0 ! ! r13 1.8919 -DE/DX = 0.0 ! ! r14 1.8834 -DE/DX = 0.0 ! ! r15 1.4953 -DE/DX = 0.0 ! ! r16 1.0664 -DE/DX = -0.0001 ! ! r17 1.0687 -DE/DX = 0.0 ! ! r18 1.0695 -DE/DX = 0.0 ! ! r19 1.0639 -DE/DX = 0.0 ! ! r20 1.101 -DE/DX = 0.0 ! ! r21 1.0886 -DE/DX = 0.0 ! ! r22 1.0849 -DE/DX = 0.0 ! ! r23 1.0888 -DE/DX = 0.0 ! ! r24 1.0883 -DE/DX = 0.0 ! ! r25 1.0885 -DE/DX = 0.0 ! ! r26 1.0831 -DE/DX = 0.0 ! ! r27 1.0883 -DE/DX = 0.0 ! ! r28 1.0878 -DE/DX = 0.0 ! ! r29 1.0877 -DE/DX = 0.0 ! ! r30 1.0892 -DE/DX = 0.0 ! ! r31 1.0853 -DE/DX = 0.0 ! ! r32 1.0857 -DE/DX = 0.0 ! ! r33 1.0882 -DE/DX = 0.0 ! ! r34 1.0882 -DE/DX = 0.0 ! ! r35 1.0868 -DE/DX = 0.0 ! ! r36 1.0865 -DE/DX = 0.0 ! ! r37 1.0881 -DE/DX = 0.0 ! ! r38 1.0882 -DE/DX = 0.0 ! ! r39 1.0795 -DE/DX = 0.0 ! ! r40 1.0789 -DE/DX = 0.0 ! ! r41 1.0778 -DE/DX = 0.0 ! ! a1 121.4146 -DE/DX = -0.0004 ! ! a2 119.3105 -DE/DX = -0.0003 ! ! a3 121.5454 -DE/DX = -0.0001 ! ! a4 121.23 -DE/DX = -0.0005 ! ! a5 121.3967 -DE/DX = 0.0007 ! ! a6 118.0209 -DE/DX = 0.0 ! ! a7 109.7307 -DE/DX = 0.0003 ! ! a8 108.877 -DE/DX = 0.0 ! ! a9 111.2947 -DE/DX = -0.0002 ! ! a10 110.5446 -DE/DX = 0.0006 ! ! a11 112.0558 -DE/DX = 0.0001 ! ! a12 109.9165 -DE/DX = 0.0003 ! ! a13 108.8034 -DE/DX = 0.0001 ! ! a14 120.9115 -DE/DX = 0.0 ! ! a15 118.1063 -DE/DX = -0.0001 ! ! a16 121.7211 -DE/DX = 0.0 ! ! a17 116.7311 -DE/DX = 0.0 ! ! a18 117.8928 -DE/DX = 0.0 ! ! a19 104.712 -DE/DX = 0.0 ! ! a20 108.4578 -DE/DX = 0.0 ! ! a21 115.9643 -DE/DX = 0.0 ! ! a22 110.8659 -DE/DX = 0.0 ! ! a23 108.6237 -DE/DX = 0.0 ! ! a24 112.2735 -DE/DX = 0.0 ! ! a25 113.7048 -DE/DX = 0.0 ! ! a26 109.921 -DE/DX = 0.0 ! ! a27 111.6544 -DE/DX = 0.0 ! ! a28 113.5652 -DE/DX = -0.0001 ! ! a29 107.7395 -DE/DX = 0.0 ! ! a30 113.5274 -DE/DX = 0.0 ! ! a31 112.8634 -DE/DX = 0.0 ! ! a32 108.5822 -DE/DX = 0.0 ! ! a33 112.8934 -DE/DX = 0.0 ! ! a34 113.5946 -DE/DX = 0.0 ! ! a35 113.2722 -DE/DX = 0.0 ! ! a36 111.2415 -DE/DX = 0.0 ! ! a37 109.8528 -DE/DX = 0.0 ! ! a38 109.0753 -DE/DX = 0.0 ! ! a39 108.9868 -DE/DX = 0.0 ! ! a40 108.8182 -DE/DX = 0.0 ! ! d1 -0.3272 -DE/DX = 0.0001 ! ! d2 0.5812 -DE/DX = 0.0001 ! ! d3 -1.535 -DE/DX = 0.0 ! ! d4 175.4658 -DE/DX = 0.0 ! ! d6 312.6299 -DE/DX = -0.0001 ! ! d7 197.8944 -DE/DX = 0.0 ! ! d8 75.5301 -DE/DX = -0.0002 ! ! d10 195.9009 -DE/DX = -0.0001 ! ! d11 76.8621 -DE/DX = 0.0001 ! ! d12 315.7973 -DE/DX = -0.0002 ! ! d13 179.0479 -DE/DX = 0.0 ! ! d14 180.5643 -DE/DX = 0.0 ! ! d15 178.9484 -DE/DX = 0.0 ! ! d16 181.0714 -DE/DX = 0.0 ! ! d17 181.5238 -DE/DX = 0.0 ! ! d18 421.9013 -DE/DX = -0.0001 ! ! d19 193.0844 -DE/DX = 0.0 ! ! d20 73.0952 -DE/DX = 0.0001 ! ! d21 310.0636 -DE/DX = 0.0 ! ! d22 158.6756 -DE/DX = 0.0 ! ! d23 40.7384 -DE/DX = 0.0 ! ! d24 277.8696 -DE/DX = 0.0 ! ! d25 176.7162 -DE/DX = 0.0 ! ! d26 58.0102 -DE/DX = 0.0 ! ! d27 296.5937 -DE/DX = 0.0 ! ! d28 178.1085 -DE/DX = 0.0 ! ! d29 59.7774 -DE/DX = 0.0 ! ! d30 296.1704 -DE/DX = 0.0 ! ! d31 153.0577 -DE/DX = 0.0 ! ! d32 34.9226 -DE/DX = 0.0 ! ! d33 271.1317 -DE/DX = -0.0001 ! ! d34 63.9675 -DE/DX = 0.0 ! ! d35 -57.655 -DE/DX = 0.0 ! ! d36 183.8087 -DE/DX = 0.0 ! ! d37 -106.3493 -DE/DX = 0.0 ! ! d38 132.8636 -DE/DX = 0.0 ! ! d39 13.572 -DE/DX = 0.0 ! ! d5 534.042 -DE/DX = 0.0 ! ! d9 315.0 -DE/DX = -0.0274 ! ------------------------------------------------------------------------ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.362868( 1) 3 3 N 2 1.344292( 2) 1 121.415( 42) 4 4 C 3 1.343670( 3) 2 119.311( 43) 1 -0.327( 82) 0 5 5 C 4 1.363871( 4) 3 121.545( 44) 2 0.581( 83) 0 6 6 C 1 1.406385( 5) 2 121.230( 45) 3 -1.535( 84) 0 7 7 C 6 1.518142( 6) 1 121.397( 46) 2 175.466( 85) 0 8 8 Si 7 1.933232( 7) 6 118.021( 47) 1 534.042( 86) 0 9 9 C 8 1.892689( 8) 7 109.731( 48) 6 312.630( 87) 0 10 10 C 8 1.883033( 9) 7 108.877( 49) 6 197.894( 88) 0 11 11 C 8 1.884090( 10) 7 111.295( 50) 6 75.530( 89) 0 12 12 Si 7 1.959255( 11) 6 110.545( 51) 1 330.000( 90) 0 13 13 C 12 1.878666( 12) 7 112.056( 52) 6 195.901( 91) 0 14 14 C 12 1.891920( 13) 7 109.917( 53) 6 76.862( 92) 0 15 15 C 12 1.883448( 14) 7 108.803( 54) 6 315.797( 93) 0 16 16 C 3 1.495264( 15) 2 120.911( 55) 1 179.048( 94) 0 17 17 H 1 1.066392( 16) 2 118.106( 56) 3 180.564( 95) 0 18 18 H 2 1.068734( 17) 1 121.721( 57) 6 178.948( 96) 0 19 19 H 4 1.069503( 18) 3 116.731( 58) 2 181.071( 97) 0 20 20 H 5 1.063909( 19) 4 117.893( 59) 3 181.524( 98) 0 21 21 H 7 1.101017( 20) 6 104.712( 60) 1 421.901( 99) 0 22 22 H 9 1.088592( 21) 8 108.458( 61) 7 193.084(100) 0 23 23 H 9 1.084913( 22) 8 115.964( 62) 7 73.095(101) 0 24 24 H 9 1.088830( 23) 8 110.866( 63) 7 310.064(102) 0 25 25 H 10 1.088305( 24) 8 108.624( 64) 7 158.676(103) 0 26 26 H 10 1.088461( 25) 8 112.274( 65) 7 40.738(104) 0 27 27 H 10 1.083128( 26) 8 113.705( 66) 7 277.870(105) 0 28 28 H 11 1.088299( 27) 8 109.921( 67) 7 176.716(106) 0 29 29 H 11 1.087782( 28) 8 111.654( 68) 7 58.010(107) 0 30 30 H 11 1.087669( 29) 8 113.565( 69) 7 296.594(108) 0 31 31 H 13 1.089171( 30) 12 107.739( 70) 7 178.108(109) 0 32 32 H 13 1.085301( 31) 12 113.527( 71) 7 59.777(110) 0 33 33 H 13 1.085675( 32) 12 112.863( 72) 7 296.170(111) 0 34 34 H 14 1.088205( 33) 12 108.582( 73) 7 153.058(112) 0 35 35 H 14 1.088225( 34) 12 112.893( 74) 7 34.923(113) 0 36 36 H 14 1.086848( 35) 12 113.595( 75) 7 271.132(114) 0 37 37 H 15 1.086452( 36) 12 113.272( 76) 7 63.967(115) 0 38 38 H 15 1.088064( 37) 12 111.242( 77) 7 -57.655(116) 0 39 39 H 15 1.088184( 38) 12 109.853( 78) 7 183.809(117) 0 40 40 H 16 1.079482( 39) 3 109.075( 79) 2 -106.349(118) 0 41 41 H 16 1.078887( 40) 3 108.987( 80) 2 132.864(119) 0 42 42 H 16 1.077774( 41) 3 108.818( 81) 2 13.572(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.362868 3 7 0 1.147243 0.000000 2.063551 4 6 0 2.319295 -0.006691 1.406513 5 6 0 2.373384 -0.001704 0.043724 6 6 0 1.202158 0.032215 -0.729176 7 6 0 1.211419 -0.070016 -2.243843 8 14 0 2.898440 0.160469 -3.159388 9 6 0 3.784062 1.693720 -2.490742 10 6 0 2.560832 0.534336 -4.973790 11 6 0 3.986646 -1.367514 -2.983683 12 14 0 -0.307482 -1.137371 -2.870239 13 6 0 -0.091023 -1.695250 -4.651054 14 6 0 -1.892841 -0.107522 -2.796673 15 6 0 -0.464846 -2.666488 -1.781932 16 6 0 1.134204 0.021316 3.558606 17 1 0 -0.940592 0.009263 -0.502386 18 1 0 -0.909052 -0.007670 1.924792 19 1 0 3.205880 -0.024278 2.004420 20 1 0 3.332131 -0.032491 -0.416448 21 1 0 0.649140 0.812179 -2.587081 22 1 0 4.603237 1.939681 -3.164157 23 1 0 4.213102 1.599623 -1.498720 24 1 0 3.116131 2.553547 -2.479929 25 1 0 3.435162 1.026092 -5.395847 26 1 0 1.721749 1.215014 -5.105566 27 1 0 2.370854 -0.348251 -5.572217 28 1 0 4.904115 -1.236952 -3.554296 29 1 0 3.494188 -2.257519 -3.369230 30 1 0 4.277120 -1.578771 -1.957028 31 1 0 -0.952871 -2.306996 -4.914263 32 1 0 0.792241 -2.305672 -4.809510 33 1 0 -0.061049 -0.866697 -5.351975 34 1 0 -2.586469 -0.484757 -3.545515 35 1 0 -1.726072 0.943251 -3.025363 36 1 0 -2.409017 -0.171121 -1.842338 37 1 0 -0.698564 -2.434315 -0.746630 38 1 0 0.450974 -3.253893 -1.792616 39 1 0 -1.261774 -3.306014 -2.156170 40 1 0 1.426766 1.002713 3.899999 41 1 0 1.818605 -0.727273 3.926312 42 1 0 0.137498 -0.204628 3.900838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362868 0.000000 3 N 2.361018 1.344292 0.000000 4 C 2.712462 2.319715 1.343670 0.000000 5 C 2.373787 2.715345 2.362864 1.363871 0.000000 6 C 1.406385 2.413062 2.793452 2.410534 1.403671 7 C 2.550935 3.805365 4.308441 3.815298 2.566669 8 Si 4.290506 5.373780 5.511037 4.605519 3.249909 9 C 4.836487 5.660223 5.528389 4.497281 3.359761 10 C 5.619784 6.855408 7.197772 6.407755 5.049547 11 C 5.163894 6.054416 5.950368 4.889348 3.692322 12 Si 3.102649 4.394014 5.268028 5.144804 4.119218 13 C 4.951208 6.248954 7.035133 6.734611 5.566178 14 C 3.378726 4.571236 5.733711 5.951389 5.126375 15 C 3.240605 4.149218 4.949416 4.999214 4.299958 16 C 3.735044 2.471465 1.495264 2.456975 3.726995 17 H 1.066392 2.089013 3.308047 3.777700 3.358689 18 H 2.128676 1.068734 2.060985 3.269685 3.783232 19 H 3.781000 3.269533 2.059630 1.069503 2.130233 20 H 3.358211 3.777582 3.305327 2.085591 1.063909 21 H 2.788190 4.084497 4.747222 4.405537 3.249085 22 H 5.913040 6.741374 6.560121 5.467704 4.362537 23 H 4.749230 5.338325 4.964681 3.821928 2.885818 24 H 4.730848 5.567582 5.571385 4.721673 3.667398 25 H 6.478300 7.650715 7.869565 6.970216 5.636725 26 H 5.523358 6.803038 7.294008 6.652578 5.331062 27 H 6.065626 7.337413 7.741023 6.987273 5.626623 28 H 6.181700 7.053999 6.870542 5.727518 4.569046 29 H 5.353265 6.300674 6.334007 5.408726 4.241834 30 H 4.961475 5.639857 5.334202 4.197371 3.180308 31 H 5.511821 6.755188 7.643467 7.480019 6.399998 32 H 5.392138 6.636416 7.258175 6.801187 5.600192 33 H 5.422041 6.770821 7.563145 7.216842 5.982328 34 H 4.415369 5.569294 6.755532 6.986963 6.141345 35 H 3.608583 4.808911 5.919688 6.075270 5.207473 36 H 3.037573 4.013227 5.285095 5.739250 5.143664 37 H 2.640329 3.296038 4.150904 4.431349 3.997389 38 H 3.742281 4.555028 5.093391 4.926395 4.200540 39 H 4.143775 4.990535 5.877001 6.033432 5.382599 40 H 4.272130 3.078657 2.110950 2.834251 4.095827 41 H 4.387730 3.226065 2.109392 2.668205 3.988574 42 H 3.908621 2.549915 2.106438 3.319800 4.462924 6 7 8 9 10 6 C 0.000000 7 C 1.518142 0.000000 8 Si 2.966438 1.933232 0.000000 9 C 3.539766 3.128932 1.892689 0.000000 10 C 4.484961 3.104637 1.883033 3.000998 0.000000 11 C 3.846481 3.151627 1.884090 3.107280 3.100082 12 Si 2.868989 1.959255 3.470725 4.989972 3.930236 13 C 4.476336 3.183144 3.821734 5.582862 3.479591 14 C 3.724660 3.153325 4.812458 5.963664 4.998702 15 C 3.342184 3.124883 4.604429 6.129196 5.439482 16 C 4.288334 5.803681 6.947182 6.812730 8.666040 17 H 2.154841 2.769496 4.671262 5.395675 5.703431 18 H 3.391511 4.677372 6.354066 6.664607 7.741080 19 H 3.389785 4.693369 5.176250 4.846885 7.030189 20 H 2.153781 2.799679 2.783710 2.736191 4.656776 21 H 2.089494 1.101017 2.410729 3.257934 3.070529 22 H 4.597271 4.048492 2.464133 1.088592 3.069395 23 H 3.480625 3.514684 2.560726 1.084913 3.992611 24 H 3.617395 3.250653 2.497174 1.088830 3.256518 25 H 5.268009 4.010189 2.457463 3.001182 1.088305 26 H 4.563089 3.178238 2.506846 3.364461 1.088461 27 H 4.996564 3.535502 2.521683 3.957561 1.083128 28 H 4.826653 4.088402 2.476180 3.312779 3.262422 29 H 4.179254 3.355994 2.499122 4.058085 3.352644 30 H 3.682158 3.428867 2.524159 3.352186 4.063461 31 H 5.256521 4.101143 4.899038 6.657155 4.519162 32 H 4.720474 3.428778 3.638795 5.506616 3.349710 33 H 4.875860 3.451719 3.823753 5.433900 2.996695 34 H 4.748971 4.036126 5.536212 6.814835 5.438128 35 H 3.831057 3.204113 4.692209 5.586645 4.726640 36 H 3.784318 3.644034 5.478473 6.500175 5.916339 37 H 3.113972 3.388155 5.049034 6.338496 6.107818 38 H 3.534641 3.304384 4.417694 6.006308 5.377923 39 H 4.387602 4.073826 5.507299 7.111241 6.107340 40 H 4.735143 6.240507 7.260176 6.846598 8.958216 41 H 4.757142 6.234700 7.222276 7.134621 9.019667 42 H 4.756745 6.239273 7.589656 7.599569 9.229173 11 12 13 14 15 11 C 0.000000 12 Si 4.301787 0.000000 13 C 4.417570 1.878666 0.000000 14 C 6.015889 1.891920 3.034164 0.000000 15 C 4.790336 1.883448 3.052034 3.101158 0.000000 16 C 7.270957 6.689624 8.476220 7.040538 6.188909 17 H 5.685950 2.705980 4.564929 2.486799 3.003867 18 H 7.064713 4.962906 6.838045 4.823904 4.583278 19 H 5.224467 6.111055 7.612954 7.003884 5.898472 20 H 2.966711 4.526438 5.693386 5.742076 4.818664 21 H 4.005909 2.189988 3.330920 2.711355 3.740368 22 H 3.369021 5.802568 6.120431 6.820932 6.986616 23 H 3.325703 5.459659 6.270478 6.471597 6.337437 24 H 4.047998 5.049390 5.749078 5.680793 6.368623 25 H 3.442677 5.006660 4.516016 6.035594 6.473453 26 H 4.037524 3.827294 3.458665 4.488357 5.558219 27 H 3.217171 3.885470 2.953606 5.093199 5.270833 28 H 1.088299 5.257242 5.134620 6.931682 5.831860 29 H 1.087782 3.994548 3.848761 5.828412 4.284941 30 H 1.087669 4.695462 5.133422 6.398280 4.868267 31 H 5.385963 2.441840 1.089171 3.194591 3.190439 32 H 3.797105 2.516960 1.085301 4.011613 3.297982 33 H 4.716298 2.508587 1.085675 3.234405 4.018397 34 H 6.655882 2.464890 2.985760 1.088205 3.517309 35 H 6.162509 2.522984 3.503989 1.088225 4.020824 36 H 6.605946 2.531140 3.947778 1.086848 3.163907 37 H 5.300346 2.518874 4.019931 3.323092 1.086452 38 H 4.180675 2.493230 3.300575 4.049845 1.088064 39 H 5.655836 2.474588 3.192125 3.322476 1.088184 40 H 7.717256 7.309153 9.094130 7.556311 7.023217 41 H 7.270375 7.133130 8.840524 7.704379 6.446608 42 H 7.972758 6.849489 8.683837 6.999169 6.222334 16 17 18 19 20 16 C 0.000000 17 H 4.560327 0.000000 18 H 2.616311 2.427443 0.000000 19 H 2.590253 4.845455 4.115736 0.000000 20 H 4.542558 4.273792 4.844550 2.424172 0.000000 21 H 6.215321 2.741874 4.843254 5.321510 3.552965 22 H 7.804477 6.445586 7.750801 5.702976 3.613181 23 H 6.127578 5.484751 6.367126 3.990432 2.147375 24 H 6.841354 5.180836 6.493343 5.173261 3.315449 25 H 9.299796 6.642825 8.575116 7.477955 5.091722 26 H 8.765729 5.452629 7.605394 7.368202 5.112478 27 H 9.221594 6.066026 8.190172 7.629394 5.254114 28 H 8.147935 6.710276 8.082355 5.937500 3.710519 29 H 7.665345 5.746683 7.244102 5.826372 3.700802 30 H 6.546787 5.644675 6.665829 4.388289 2.378523 31 H 9.031413 4.982957 7.215365 8.388933 6.615509 32 H 8.692363 5.187769 7.316149 7.580241 5.560341 33 H 9.034138 5.005938 7.376204 8.093149 6.047231 34 H 8.035425 3.494796 5.741568 8.035243 6.710100 35 H 7.237389 2.802628 5.106448 7.110484 5.774421 36 H 6.462325 1.996066 4.058064 6.807803 5.917192 37 H 5.284338 2.467652 3.615164 5.349883 4.703646 38 H 6.311052 3.774829 5.119254 5.695385 4.535674 39 H 7.033527 3.718767 5.259063 6.931107 5.903098 40 H 1.079482 5.096306 3.221547 2.795206 4.830505 41 H 1.078887 5.269632 3.458905 2.472328 4.651135 42 H 1.077774 4.538327 2.244731 3.611633 5.373478 21 22 23 24 25 21 H 0.000000 22 H 4.152007 0.000000 23 H 3.808730 1.743997 0.000000 24 H 3.021571 1.748280 1.753878 0.000000 25 H 3.961925 2.679456 4.015187 3.307186 0.000000 26 H 2.766864 3.549251 4.400466 3.260359 1.748066 27 H 3.636198 4.002114 4.876624 4.305590 1.747190 28 H 4.820711 3.214613 3.570581 4.326549 3.266573 29 H 4.257828 4.346094 4.346630 4.907151 3.859114 30 H 4.390427 3.734035 3.211905 4.324046 4.395416 31 H 4.208500 7.208847 7.322219 6.790260 5.531386 32 H 3.831536 5.937500 6.157512 5.868511 4.292956 33 H 3.311742 5.866675 6.260885 5.480984 3.975936 34 H 3.615218 7.597053 7.400553 6.548772 6.478150 35 H 2.418864 6.408767 6.167273 5.132006 5.680175 36 H 3.297551 7.441397 6.863386 6.193351 6.943714 37 H 3.967781 7.285971 6.400216 6.514214 7.118801 38 H 4.147696 6.789376 6.147894 6.426649 6.340893 39 H 4.560350 7.932952 7.380501 7.321566 7.164067 40 H 6.536300 7.801935 6.104600 6.779567 9.510361 41 H 6.794251 8.071034 6.370168 7.313500 9.622380 42 H 6.587015 8.628734 7.001507 7.562670 9.940705 26 27 28 29 30 26 H 0.000000 27 H 1.755817 0.000000 28 H 4.306510 3.358453 0.000000 29 H 4.267890 3.124154 1.750343 0.000000 30 H 4.924271 4.268210 1.749636 1.751569 0.000000 31 H 4.426595 3.913660 6.107274 4.708068 6.052136 32 H 3.653336 2.627782 4.430038 3.062228 4.561734 33 H 2.751837 2.496286 5.293543 4.301788 5.554496 34 H 4.887098 5.357351 7.528262 6.336257 7.129447 35 H 4.035910 4.993920 6.999460 6.133048 6.598504 36 H 5.443643 6.065520 7.586085 6.444554 6.833671 37 H 6.178660 6.087633 6.380179 4.948581 5.191768 38 H 5.706281 5.139463 5.196349 3.569261 4.180007 39 H 6.167661 5.797735 6.652366 5.018967 5.805375 40 H 9.012896 9.614535 8.524938 8.230738 7.006665 41 H 9.238868 9.522116 8.107999 7.640299 6.432965 42 H 9.254218 9.733821 8.908723 8.266536 7.303378 31 32 33 34 35 31 H 0.000000 32 H 1.748254 0.000000 33 H 1.749686 1.758700 0.000000 34 H 2.804045 4.040928 3.128406 0.000000 35 H 3.837953 4.481136 3.385459 1.746438 0.000000 36 H 4.014853 4.858855 4.279525 1.740882 1.762891 37 H 4.177325 4.329669 4.906430 3.898553 4.201945 38 H 3.551348 3.180760 4.316238 4.468426 4.886226 39 H 2.949667 3.501410 4.195853 3.412417 4.362032 40 H 9.711234 9.338286 9.555487 8.588033 7.609506 41 H 9.398530 8.936406 9.467796 8.677078 7.980049 42 H 9.127697 8.984054 9.278594 7.933892 7.263799 36 37 38 39 40 36 H 0.000000 37 H 3.041097 0.000000 38 H 4.205413 1.757052 0.000000 39 H 3.352941 1.750391 1.751683 0.000000 40 H 7.004681 6.158032 7.174729 7.903833 0.000000 41 H 7.173522 5.575529 6.400028 7.289392 1.774002 42 H 6.282510 5.222017 6.466196 6.947223 1.766320 41 42 41 H 0.000000 42 H 1.760661 0.000000 Interatomic angles: C1-C2-N3=121.4146 C2-N3-C4=119.3105 N3-C4-C5=121.5454 C2-C1-C6=121.23 C1-C6-C7=121.3967 C6-C7-Si8=118.0209 C7-Si8-C9=109.7307 C7-Si8-C10=108.877 C9-Si8-C10=105.2752 C7-Si8-C11=111.2947 C9-Si8-C11=110.7184 C10-Si8-C11=110.7585 C6-C7-Si12=110.5446 Si8-C7-Si12=126.1606 C7-Si12-C13=112.0558 C7-Si12-C14=109.9165 C13-Si12-C14=107.1607 C7-Si12-C15=108.8034 C13-Si12-C15=108.4374 C14-Si12-C15=110.4539 C2-N3-C16=120.9115 C4-N3-C16=119.775 C2-C1-H17=118.1063 C6-C1-H17=120.63 C1-C2-H18=121.7211 N3-C2-H18=116.8626 N3-C4-H19=116.7311 C5-C4-H19=121.7216 C4-C5-H20=117.8928 C6-C7-H21=104.712 Si8-C7-H21=101.6824 Si12-C7-H21= 86.6133 Si8-C9-H22=108.4578 Si8-C9-H23=115.9643 H22-C9-H23=106.7176 Si8-C9-H24=110.8659 H22-C9-H24=106.8183 H23-C9-H24=107.5778 Si8-C10-H25=108.6237 Si8-C10-H26=112.2735 H25-C10-H26=106.846 Si8-C10-H27=113.7048 H25-C10-H27=107.148 H26-C10-H27=107.9069 Si8-C11-H28=109.921 Si8-C11-H29=111.6544 H28-C11-H29=107.0962 Si8-C11-H30=113.5652 H28-C11-H30=107.0415 H29-C11-H30=107.2499 Si12-C13-H31=107.7395 Si12-C13-H32=113.5274 H31-C13-H32=107.0255 Si12-C13-H33=112.8634 H31-C13-H33=107.1259 H32-C13-H33=108.2107 Si12-C14-H34=108.5822 Si12-C14-H35=112.8934 H34-C14-H35=106.726 Si12-C14-H36=113.5946 H34-C14-H36=106.3339 H35-C14-H36=108.2891 Si12-C15-H37=113.2722 Si12-C15-H38=111.2415 H37-C15-H38=107.8058 Si12-C15-H39=109.8528 H37-C15-H39=107.2036 H38-C15-H39=107.2031 N3-C16-H40=109.0753 N3-C16-H41=108.9868 H40-C16-H41=110.5544 N3-C16-H42=108.8182 H40-C16-H42=109.9258 H41-C16-H42=109.4486 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.668432 0.978107 -0.579340 2 6 0 3.022995 0.909763 -0.445556 3 7 0 3.626775 -0.200855 0.011716 4 6 0 2.878603 -1.264340 0.350372 5 6 0 1.520126 -1.248424 0.230246 6 6 0 0.849051 -0.123386 -0.273978 7 6 0 -0.664806 -0.020894 -0.323861 8 14 0 -1.693691 -1.635878 -0.058142 9 6 0 -0.985570 -3.027827 -1.127401 10 6 0 -3.441721 -1.357196 -0.700434 11 6 0 -1.721586 -2.138448 1.757468 12 14 0 -1.244840 1.802105 0.099119 13 6 0 -3.074144 1.880675 0.519663 14 6 0 -0.966433 2.929834 -1.394226 15 6 0 -0.265206 2.421820 1.583589 16 6 0 5.115371 -0.270948 0.134113 17 1 0 1.245748 1.881866 -0.955837 18 1 0 3.654319 1.736417 -0.691050 19 1 0 3.399961 -2.119394 0.725746 20 1 0 0.983035 -2.113519 0.538544 21 1 0 -0.894350 0.219517 -1.373504 22 1 0 -1.702567 -3.846724 -1.146276 23 1 0 -0.041297 -3.447362 -0.796681 24 1 0 -0.856369 -2.698422 -2.157134 25 1 0 -3.894901 -2.325076 -0.905968 26 1 0 -3.453864 -0.798478 -1.634476 27 1 0 -4.087393 -0.845047 0.002401 28 1 0 -2.353003 -3.014892 1.889959 29 1 0 -2.131808 -1.350860 2.385713 30 1 0 -0.740494 -2.389460 2.154302 31 1 0 -3.312067 2.912554 0.774441 32 1 0 -3.348760 1.270891 1.374432 33 1 0 -3.711038 1.602294 -0.314340 34 1 0 -1.683013 3.747582 -1.349608 35 1 0 -1.128343 2.422982 -2.343500 36 1 0 0.018992 3.387775 -1.415823 37 1 0 0.800080 2.509020 1.388809 38 1 0 -0.393852 1.766178 2.442348 39 1 0 -0.620809 3.407978 1.875447 40 1 0 5.504708 -0.900414 -0.651681 41 1 0 5.369401 -0.673095 1.102486 42 1 0 5.519040 0.724087 0.041629 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5320110 0.3121567 0.2287024 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1416.9306589325 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.64979206 A.U. after 16 cycles Convg = 0.6236D-08 -V/T = 2.0050 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000431646 0.013228214 0.002741081 2 6 -0.000147370 0.000408023 -0.000999458 3 7 0.000251782 -0.000044475 0.000460294 4 6 -0.000085733 -0.000052256 -0.000422995 5 6 0.000314856 0.000372634 0.000056865 6 6 0.002600771 -0.020414218 -0.001754483 7 6 -0.018490461 0.020591709 0.000139794 8 14 -0.002247304 -0.005126103 -0.001900531 9 6 -0.000862156 0.000044925 0.000533146 10 6 -0.000295526 0.000453288 0.000502299 11 6 0.000161018 0.000483201 0.000141834 12 14 0.011376179 -0.021973125 -0.003940835 13 6 -0.000467932 0.001627189 -0.000096820 14 6 0.000950416 0.000265034 -0.000089130 15 6 -0.003108302 -0.000848551 0.000097428 16 6 0.000021942 -0.000008958 -0.000151843 17 1 0.001646850 0.000278024 0.002927886 18 1 -0.000020689 0.000014827 -0.000001613 19 1 0.000004912 -0.000025814 -0.000064402 20 1 0.000061622 -0.000178812 0.000059296 21 1 0.009348662 0.012771224 0.004054539 22 1 -0.000099736 -0.000298318 -0.000114723 23 1 0.000035371 0.000018846 -0.000081759 24 1 0.000089184 0.000087145 0.000039959 25 1 -0.000086071 -0.000142248 -0.000205747 26 1 0.000169541 0.000141929 -0.000198308 27 1 -0.000545983 -0.001339217 0.000031345 28 1 0.000164172 0.000009667 0.000061451 29 1 -0.000679694 0.000227109 -0.000159731 30 1 -0.000061102 -0.000041564 0.000018881 31 1 -0.000001196 0.000013663 -0.000303639 32 1 0.001146746 0.000191150 0.000740672 33 1 0.000101651 -0.000153523 -0.000417425 34 1 0.000481510 -0.000334390 0.000014039 35 1 -0.000788735 0.000269730 0.000469240 36 1 -0.000998984 0.000984620 -0.000919358 37 1 0.000413456 -0.001799577 -0.000965629 38 1 0.000222685 0.000720549 -0.000449519 39 1 -0.000130491 -0.000404467 0.000094570 40 1 -0.000001619 0.000002898 0.000026784 41 1 -0.000014030 -0.000004803 0.000022008 42 1 0.000001435 -0.000015178 0.000004537 ------------------------------------------------------------------- Cartesian Forces: Max 0.021973125 RMS 0.004317570 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.001011( 1) 3 N 2 0.000469( 2) 1 -0.000157( 42) 4 C 3 0.000439( 3) 2 0.000572( 43) 1 0.000399( 82) 0 5 C 4 -0.000100( 4) 3 0.001141( 44) 2 0.000452( 83) 0 6 C 1 0.000726( 5) 2 -0.004777( 45) 3 -0.000504( 84) 0 7 C 6 0.002438( 6) 1 0.021001( 46) 2 -0.000087( 85) 0 8 Si 7 -0.003739( 7) 6 0.016650( 47) 1 0.014220( 86) 0 9 C 8 -0.000378( 8) 7 -0.002135( 48) 6 -0.000094( 87) 0 10 C 8 -0.000165( 9) 7 -0.003416( 49) 6 -0.004030( 88) 0 11 C 8 -0.000784( 10) 7 -0.001101( 50) 6 0.000654( 89) 0 12 Si 7 0.006395( 11) 6 0.038773( 51) 1 -0.074320( 90) 0 13 C 12 -0.000335( 12) 7 -0.006928( 52) 6 -0.001781( 91) 0 14 C 12 0.000923( 13) 7 0.000484( 53) 6 0.004864( 92) 0 15 C 12 0.001404( 14) 7 0.011804( 54) 6 -0.005226( 93) 0 16 C 3 -0.000099( 15) 2 -0.000024( 55) 1 0.000087( 94) 0 17 H 1 -0.002830( 16) 2 -0.003644( 56) 3 0.000523( 95) 0 18 H 2 0.000017( 17) 1 -0.000025( 57) 6 -0.000026( 96) 0 19 H 4 -0.000032( 18) 3 0.000113( 58) 2 0.000048( 97) 0 20 H 5 0.000035( 19) 4 -0.000168( 59) 3 0.000313( 98) 0 21 H 7 0.004195( 20) 6 -0.012721( 60) 1 0.029299( 99) 0 22 H 9 -0.000071( 21) 8 -0.000664( 61) 7 -0.000103( 100) 0 23 H 9 -0.000062( 22) 8 0.000069( 62) 7 0.000105( 101) 0 24 H 9 0.000015( 23) 8 0.000267( 63) 7 -0.000018( 102) 0 25 H 10 -0.000054( 24) 8 0.000440( 64) 7 0.000285( 103) 0 26 H 10 -0.000018( 25) 8 0.000435( 65) 7 0.000396( 104) 0 27 H 10 0.001170( 26) 8 -0.001494( 66) 7 0.000820( 105) 0 28 H 11 0.000107( 27) 8 0.000123( 67) 7 0.000243( 106) 0 29 H 11 0.000179( 28) 8 -0.001454( 68) 7 -0.000157( 107) 0 30 H 11 0.000010( 29) 8 -0.000008( 69) 7 0.000142( 108) 0 31 H 13 0.000067( 30) 12 0.000569( 70) 7 0.000210( 109) 0 32 H 13 0.000718( 31) 12 -0.002043( 71) 7 -0.001179( 110) 0 33 H 13 0.000155( 32) 12 0.000874( 72) 7 0.000093( 111) 0 34 H 14 -0.000201( 33) 12 -0.001130( 73) 7 0.000074( 112) 0 35 H 14 0.000041( 34) 12 0.001808( 74) 7 -0.000709( 113) 0 36 H 14 -0.000390( 35) 12 0.003347( 75) 7 -0.000115( 114) 0 37 H 15 -0.001394( 36) 12 0.003172( 76) 7 -0.000215( 115) 0 38 H 15 -0.000197( 37) 12 -0.001747( 77) 7 0.000193( 116) 0 39 H 15 0.000301( 38) 12 0.000638( 78) 7 0.000104( 117) 0 40 H 16 0.000011( 39) 3 0.000050( 79) 2 0.000004( 118) 0 41 H 16 0.000002( 40) 3 0.000046( 80) 2 -0.000026( 119) 0 42 H 16 0.000003( 41) 3 0.000007( 81) 2 0.000029( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.074319932 RMS 0.008860677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 130 on scan point 18 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00059 0.00213 0.00437 0.00645 0.00789 Eigenvalues --- 0.01030 0.01373 0.02192 0.03629 0.04166 Eigenvalues --- 0.04945 0.07442 0.07746 0.07782 0.07865 Eigenvalues --- 0.08083 0.08216 0.08244 0.08308 0.08551 Eigenvalues --- 0.09100 0.09225 0.09367 0.09495 0.09791 Eigenvalues --- 0.10447 0.11028 0.13028 0.13493 0.15856 Eigenvalues --- 0.17159 0.17780 0.17899 0.18324 0.18731 Eigenvalues --- 0.18862 0.19522 0.19725 0.19931 0.20182 Eigenvalues --- 0.20623 0.21146 0.21763 0.22097 0.22740 Eigenvalues --- 0.23265 0.24459 0.26565 0.28341 0.29025 Eigenvalues --- 0.29943 0.30182 0.30259 0.30678 0.31182 Eigenvalues --- 0.31574 0.31710 0.31935 0.32372 0.32585 Eigenvalues --- 0.33085 0.33173 0.33328 0.33696 0.33897 Eigenvalues --- 0.34058 0.34200 0.34479 0.35098 0.35139 Eigenvalues --- 0.35533 0.36064 0.36397 0.36625 0.37617 Eigenvalues --- 0.38114 0.38352 0.38380 0.38407 0.38444 Eigenvalues --- 0.38479 0.38506 0.38529 0.38586 0.38625 Eigenvalues --- 0.38677 0.38822 0.39036 0.39274 0.39290 Eigenvalues --- 0.39490 0.39807 0.40148 0.40506 0.40651 Eigenvalues --- 0.40818 0.41169 0.41248 0.41312 0.41611 Eigenvalues --- 0.42967 0.43875 0.45664 0.47259 0.49066 Eigenvalues --- 0.50221 0.51312 0.51902 0.55518 0.56552 Eigenvalues --- 0.61435 0.64304 0.68312 0.76414 0.83551 Eigenvalues --- 0.99261 2.14657 3.48192 24.156981000.00000 RFO step: Lambda=-1.13040908D-02. Linear search not attempted -- first point. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.161 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57545 -0.00101 0.00000 0.00009 0.00009 2.57554 r2 2.54034 0.00047 0.00000 -0.00016 -0.00016 2.54018 r3 2.53917 0.00044 0.00000 -0.00018 -0.00018 2.53899 r4 2.57734 -0.00010 0.00000 -0.00001 -0.00001 2.57734 r5 2.65768 0.00073 0.00000 -0.00005 -0.00005 2.65763 r6 2.86887 0.00244 0.00000 0.00194 0.00194 2.87081 r7 3.65328 -0.00374 0.00000 0.00073 0.00073 3.65401 r8 3.57666 -0.00038 0.00000 0.00053 0.00053 3.57719 r9 3.55842 -0.00016 0.00000 0.00011 0.00011 3.55852 r10 3.56041 -0.00078 0.00000 -0.00041 -0.00041 3.56000 r11 3.70245 0.00639 0.00000 0.00059 0.00059 3.70304 r12 3.55016 -0.00034 0.00000 -0.00004 -0.00004 3.55013 r13 3.57521 0.00092 0.00000 0.00074 0.00074 3.57595 r14 3.55920 0.00140 0.00000 0.00033 0.00033 3.55953 r15 2.82564 -0.00010 0.00000 0.00005 0.00005 2.82569 r16 2.01519 -0.00283 0.00000 -0.00027 -0.00027 2.01492 r17 2.01962 0.00002 0.00000 -0.00001 -0.00001 2.01960 r18 2.02107 -0.00003 0.00000 0.00000 0.00000 2.02107 r19 2.01050 0.00004 0.00000 -0.00002 -0.00002 2.01048 r20 2.08062 0.00419 0.00000 0.00079 0.00079 2.08141 r21 2.05714 -0.00007 0.00000 -0.00005 -0.00005 2.05709 r22 2.05019 -0.00006 0.00000 -0.00004 -0.00004 2.05015 r23 2.05759 0.00001 0.00000 0.00001 0.00001 2.05760 r24 2.05660 -0.00005 0.00000 -0.00001 -0.00001 2.05658 r25 2.05689 -0.00002 0.00000 0.00002 0.00002 2.05692 r26 2.04681 0.00117 0.00000 -0.00014 -0.00014 2.04667 r27 2.05659 0.00011 0.00000 0.00000 0.00000 2.05659 r28 2.05561 0.00018 0.00000 0.00009 0.00009 2.05570 r29 2.05540 0.00001 0.00000 -0.00008 -0.00008 2.05532 r30 2.05823 0.00007 0.00000 0.00003 0.00003 2.05827 r31 2.05092 0.00072 0.00000 0.00013 0.00013 2.05106 r32 2.05163 0.00016 0.00000 -0.00018 -0.00018 2.05144 r33 2.05641 -0.00020 0.00000 -0.00008 -0.00008 2.05633 r34 2.05645 0.00004 0.00000 0.00003 0.00003 2.05648 r35 2.05385 -0.00039 0.00000 0.00028 0.00028 2.05412 r36 2.05310 -0.00139 0.00000 -0.00086 -0.00086 2.05223 r37 2.05614 -0.00020 0.00000 0.00032 0.00032 2.05646 r38 2.05637 0.00030 0.00000 0.00010 0.00010 2.05647 r39 2.03993 0.00001 0.00000 -0.00001 -0.00001 2.03991 r40 2.03880 0.00000 0.00000 0.00001 0.00001 2.03881 r41 2.03670 0.00000 0.00000 -0.00002 -0.00002 2.03668 a1 2.11909 -0.00016 0.00000 0.00026 0.00026 2.11934 a2 2.08236 0.00057 0.00000 -0.00012 -0.00012 2.08224 a3 2.12137 0.00114 0.00000 -0.00020 -0.00020 2.12116 a4 2.11586 -0.00478 0.00000 0.00016 0.00016 2.11602 a5 2.11877 0.02100 0.00000 0.00333 0.00333 2.12210 a6 2.05985 0.01665 0.00000 -0.00084 -0.00084 2.05901 a7 1.91516 -0.00213 0.00000 0.00011 0.00011 1.91527 a8 1.90026 -0.00342 0.00000 0.00135 0.00135 1.90161 a9 1.94246 -0.00110 0.00000 -0.00020 -0.00020 1.94225 a10 1.92937 0.03877 0.00000 0.00727 0.00727 1.93663 a11 1.95574 -0.00693 0.00000 0.00135 0.00135 1.95709 a12 1.91840 0.00048 0.00000 -0.00371 -0.00371 1.91470 a13 1.89898 0.01180 0.00000 0.00193 0.00193 1.90091 a14 2.11030 -0.00002 0.00000 0.00013 0.00013 2.11043 a15 2.06134 -0.00364 0.00000 -0.00136 -0.00136 2.05998 a16 2.12443 -0.00002 0.00000 -0.00019 -0.00019 2.12425 a17 2.03734 0.00011 0.00000 0.00012 0.00012 2.03746 a18 2.05762 -0.00017 0.00000 -0.00039 -0.00039 2.05723 a19 1.82757 -0.01272 0.00000 -0.00408 -0.00408 1.82349 a20 1.89295 -0.00066 0.00000 -0.00032 -0.00032 1.89262 a21 2.02396 0.00007 0.00000 0.00069 0.00069 2.02465 a22 1.93498 0.00027 0.00000 0.00007 0.00007 1.93505 a23 1.89584 0.00044 0.00000 -0.00061 -0.00061 1.89524 a24 1.95954 0.00043 0.00000 0.00047 0.00047 1.96001 a25 1.98452 -0.00149 0.00000 0.00022 0.00022 1.98475 a26 1.91848 0.00012 0.00000 0.00009 0.00009 1.91857 a27 1.94874 -0.00145 0.00000 -0.00092 -0.00092 1.94782 a28 1.98209 -0.00001 0.00000 0.00040 0.00040 1.98248 a29 1.88041 0.00057 0.00000 -0.00061 -0.00061 1.87979 a30 1.98143 -0.00204 0.00000 -0.00079 -0.00079 1.98064 a31 1.96984 0.00087 0.00000 0.00110 0.00110 1.97093 a32 1.89512 -0.00113 0.00000 0.00133 0.00133 1.89645 a33 1.97036 0.00181 0.00000 -0.00132 -0.00132 1.96904 a34 1.98260 0.00335 0.00000 0.00163 0.00163 1.98423 a35 1.97697 0.00317 0.00000 0.00430 0.00430 1.98128 a36 1.94153 -0.00175 0.00000 -0.00249 -0.00249 1.93904 a37 1.91729 0.00064 0.00000 -0.00128 -0.00128 1.91601 a38 1.90372 0.00005 0.00000 -0.00002 -0.00002 1.90370 a39 1.90218 0.00005 0.00000 0.00001 0.00001 1.90219 a40 1.89924 0.00001 0.00000 -0.00005 -0.00005 1.89918 d1 -0.00571 0.00040 0.00000 0.00000 0.00000 -0.00571 d2 0.01014 0.00045 0.00000 0.00047 0.00047 0.01062 d3 -0.02679 -0.00050 0.00000 -0.00031 -0.00031 -0.02710 d4 3.06246 -0.00009 0.00000 0.00291 0.00291 3.06536 d6 5.45642 -0.00009 0.00000 -0.00935 -0.00935 5.44707 d7 3.45391 -0.00403 0.00000 -0.00783 -0.00783 3.44607 d8 1.31825 0.00065 0.00000 -0.00865 -0.00865 1.30960 d10 3.41911 -0.00178 0.00000 0.00378 0.00378 3.42290 d11 1.34150 0.00486 0.00000 0.00534 0.00534 1.34684 d12 5.51170 -0.00523 0.00000 0.00263 0.00263 5.51434 d13 3.12498 0.00009 0.00000 0.00033 0.00033 3.12530 d14 3.15144 0.00052 0.00000 -0.00173 -0.00173 3.14971 d15 3.12324 -0.00003 0.00000 -0.00003 -0.00003 3.12321 d16 3.16029 0.00005 0.00000 0.00008 0.00008 3.16037 d17 3.16819 0.00031 0.00000 -0.00084 -0.00084 3.16735 d18 7.36357 0.02930 0.00000 0.03405 0.03405 7.39761 d19 3.36996 -0.00010 0.00000 0.00489 0.00489 3.37485 d20 1.27575 0.00011 0.00000 0.00492 0.00492 1.28067 d21 5.41163 -0.00002 0.00000 0.00464 0.00464 5.41628 d22 2.76941 0.00029 0.00000 -0.00222 -0.00222 2.76720 d23 0.71102 0.00040 0.00000 -0.00186 -0.00186 0.70916 d24 4.84974 0.00082 0.00000 -0.00239 -0.00239 4.84735 d25 3.08428 0.00024 0.00000 0.00210 0.00210 3.08638 d26 1.01247 -0.00016 0.00000 0.00255 0.00255 1.01502 d27 5.17654 0.00014 0.00000 0.00279 0.00279 5.17933 d28 3.10858 0.00021 0.00000 0.00002 0.00002 3.10859 d29 1.04331 -0.00118 0.00000 0.00095 0.00095 1.04426 d30 5.16915 0.00009 0.00000 0.00037 0.00037 5.16952 d31 2.67136 0.00007 0.00000 0.00128 0.00128 2.67264 d32 0.60951 -0.00071 0.00000 0.00091 0.00091 0.61043 d33 4.73214 -0.00012 0.00000 0.00324 0.00324 4.73538 d34 1.11644 -0.00021 0.00000 -0.00652 -0.00652 1.10993 d35 -1.00627 0.00019 0.00000 -0.00745 -0.00745 -1.01372 d36 3.20807 0.00010 0.00000 -0.00390 -0.00390 3.20417 d37 -1.85615 0.00000 0.00000 -0.00401 -0.00401 -1.86016 d38 2.31891 -0.00003 0.00000 -0.00411 -0.00411 2.31480 d39 0.23688 0.00003 0.00000 -0.00418 -0.00418 0.23270 d5 9.32079 0.01422 0.00000 0.02543 0.02543 9.34622 d9 5.75959 -0.07432 0.00000 0.00000 0.00000 5.75959 Item Value Threshold Converged? Maximum Force 0.038773 0.002500 NO RMS Force 0.005723 0.001667 NO Maximum Displacement 0.034046 0.010000 NO RMS Displacement 0.004583 0.006667 YES Predicted change in Energy=-1.687423D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.362915( 1) 3 3 N 2 1.344205( 2) 1 121.429( 42) 4 4 C 3 1.343577( 3) 2 119.303( 43) 1 -0.327( 82) 0 5 5 C 4 1.363867( 4) 3 121.534( 44) 2 0.608( 83) 0 6 6 C 1 1.406356( 5) 2 121.239( 45) 3 -1.553( 84) 0 7 7 C 6 1.519168( 6) 1 121.587( 46) 2 175.632( 85) 0 8 8 Si 7 1.933619( 7) 6 117.973( 47) 1 535.499( 86) 0 9 9 C 8 1.892970( 8) 7 109.737( 48) 6 312.094( 87) 0 10 10 C 8 1.883088( 9) 7 108.954( 49) 6 197.446( 88) 0 11 11 C 8 1.883872( 10) 7 111.283( 50) 6 75.035( 89) 0 12 12 Si 7 1.959565( 11) 6 110.961( 51) 1 330.000( 90) 0 13 13 C 12 1.878647( 12) 7 112.133( 52) 6 196.118( 91) 0 14 14 C 12 1.892313( 13) 7 109.704( 53) 6 77.168( 92) 0 15 15 C 12 1.883621( 14) 7 108.914( 54) 6 315.948( 93) 0 16 16 C 3 1.495290( 15) 2 120.919( 55) 1 179.067( 94) 0 17 17 H 1 1.066248( 16) 2 118.028( 56) 3 180.465( 95) 0 18 18 H 2 1.068729( 17) 1 121.710( 57) 6 178.947( 96) 0 19 19 H 4 1.069502( 18) 3 116.738( 58) 2 181.076( 97) 0 20 20 H 5 1.063900( 19) 4 117.871( 59) 3 181.476( 98) 0 21 21 H 7 1.101437( 20) 6 104.478( 60) 1 423.852( 99) 0 22 22 H 9 1.088568( 21) 8 108.439( 61) 7 193.364(100) 0 23 23 H 9 1.084893( 22) 8 116.004( 62) 7 73.377(101) 0 24 24 H 9 1.088837( 23) 8 110.870( 63) 7 310.330(102) 0 25 25 H 10 1.088297( 24) 8 108.589( 64) 7 158.549(103) 0 26 26 H 10 1.088473( 25) 8 112.301( 65) 7 40.632(104) 0 27 27 H 10 1.083051( 26) 8 113.718( 66) 7 277.733(105) 0 28 28 H 11 1.088302( 27) 8 109.926( 67) 7 176.837(106) 0 29 29 H 11 1.087830( 28) 8 111.602( 68) 7 58.156(107) 0 30 30 H 11 1.087628( 29) 8 113.588( 69) 7 296.754(108) 0 31 31 H 13 1.089187( 30) 12 107.704( 70) 7 178.109(109) 0 32 32 H 13 1.085372( 31) 12 113.482( 71) 7 59.832(110) 0 33 33 H 13 1.085578( 32) 12 112.926( 72) 7 296.192(111) 0 34 34 H 14 1.088165( 33) 12 108.659( 73) 7 153.131(112) 0 35 35 H 14 1.088241( 34) 12 112.818( 74) 7 34.975(113) 0 36 36 H 14 1.086994( 35) 12 113.688( 75) 7 271.317(114) 0 37 37 H 15 1.085995( 36) 12 113.519( 76) 7 63.594(115) 0 38 38 H 15 1.088231( 37) 12 111.099( 77) 7 -58.082(116) 0 39 39 H 15 1.088235( 38) 12 109.779( 78) 7 183.585(117) 0 40 40 H 16 1.079476( 39) 3 109.074( 79) 2 -106.579(118) 0 41 41 H 16 1.078892( 40) 3 108.987( 80) 2 132.628(119) 0 42 42 H 16 1.077765( 41) 3 108.815( 81) 2 13.333(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.362915 3 7 0 1.146990 0.000000 2.063845 4 6 0 2.319047 -0.006690 1.407006 5 6 0 2.373041 -0.001149 0.044220 6 6 0 1.202009 0.032584 -0.729349 7 6 0 1.215857 -0.065629 -2.245277 8 14 0 2.913821 0.123146 -3.150905 9 6 0 3.828718 1.640321 -2.484213 10 6 0 2.598857 0.497564 -4.969319 11 6 0 3.966217 -1.427784 -2.961033 12 14 0 -0.298068 -1.128022 -2.892772 13 6 0 -0.064965 -1.680668 -4.673097 14 6 0 -1.878535 -0.089080 -2.832978 15 6 0 -0.471879 -2.663232 -1.815299 16 6 0 1.133755 0.020894 3.558930 17 1 0 -0.941162 0.007637 -0.501040 18 1 0 -0.909151 -0.007925 1.924666 19 1 0 3.205625 -0.024351 2.004920 20 1 0 3.331945 -0.031183 -0.415653 21 1 0 0.685787 0.838264 -2.584639 22 1 0 4.654326 1.867414 -3.156358 23 1 0 4.253485 1.541136 -1.490871 24 1 0 3.178438 2.513626 -2.477813 25 1 0 3.486911 0.969560 -5.385216 26 1 0 1.775474 1.195279 -5.110769 27 1 0 2.395648 -0.382808 -5.566521 28 1 0 4.891084 -1.319700 -3.524361 29 1 0 3.456706 -2.307404 -3.348384 30 1 0 4.243051 -1.642532 -1.931382 31 1 0 -0.925741 -2.289561 -4.946308 32 1 0 0.818241 -2.293294 -4.823656 33 1 0 -0.025632 -0.850762 -5.371802 34 1 0 -2.567616 -0.459718 -3.589218 35 1 0 -1.702021 0.961021 -3.057474 36 1 0 -2.405001 -0.149158 -1.883883 37 1 0 -0.710489 -2.440920 -0.779429 38 1 0 0.441222 -3.255151 -1.826551 39 1 0 -1.268991 -3.295653 -2.201190 40 1 0 1.430020 1.001054 3.900663 41 1 0 1.815135 -0.730501 3.926536 42 1 0 0.136077 -0.201166 3.900844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362915 0.000000 3 N 2.361153 1.344205 0.000000 4 C 2.712506 2.319476 1.343577 0.000000 5 C 2.373453 2.714826 2.362645 1.363867 0.000000 6 C 1.406356 2.413184 2.793926 2.411085 1.403874 7 C 2.554189 3.808105 4.310172 3.815714 2.566130 8 Si 4.293451 5.374020 5.507311 4.598388 3.242948 9 C 4.849850 5.670108 5.528757 4.487019 3.347595 10 C 5.629899 6.862858 7.198673 6.402351 5.043340 11 C 5.151423 6.038706 5.935993 4.879800 3.688501 12 Si 3.119199 4.412726 5.284759 5.157011 4.126813 13 C 4.966558 6.265965 7.048395 6.741912 5.569357 14 C 3.400382 4.598081 5.756789 5.966905 5.134384 15 C 3.257420 4.173310 4.976072 5.022920 4.317182 16 C 3.735213 2.471501 1.495290 2.456920 3.726863 17 H 1.066248 2.088103 3.307427 3.777540 3.358769 18 H 2.128604 1.068729 2.060861 3.269439 3.782711 19 H 3.781049 3.269373 2.059623 1.069502 2.130278 20 H 3.357916 3.777054 3.304983 2.085342 1.063900 21 H 2.802383 4.093431 4.745925 4.394852 3.234554 22 H 5.925587 6.750839 6.560424 5.458030 4.351952 23 H 4.763395 5.348956 4.966027 3.812547 2.875972 24 H 4.749772 5.583187 5.574204 4.709816 3.651493 25 H 6.488385 7.657406 7.867896 6.960694 5.626878 26 H 5.540845 6.818327 7.300601 6.649932 5.325639 27 H 6.072218 7.341850 7.741329 6.984083 5.623752 28 H 6.171340 7.039161 6.854772 5.714696 4.562224 29 H 5.337097 6.282457 6.320690 5.403821 4.242982 30 H 4.942836 5.617276 5.314635 4.186001 3.177118 31 H 5.528567 6.775351 7.660323 7.490310 6.405010 32 H 5.403367 6.648487 7.266701 6.804567 5.600673 33 H 5.438815 6.788289 7.575466 7.222342 5.984043 34 H 4.436945 5.597108 6.779879 7.003354 6.149979 35 H 3.628854 4.833247 5.938715 6.085806 5.210797 36 H 3.058642 4.043263 5.312574 5.759069 5.154529 37 H 2.659021 3.324533 4.182406 4.459155 4.017342 38 H 3.758586 4.578578 5.121455 4.953243 4.221402 39 H 4.161358 5.017421 5.906675 6.058908 5.400001 40 H 4.273434 3.080134 2.110951 2.832709 4.094613 41 H 4.387030 3.224981 2.109424 2.669430 3.989436 42 H 3.908398 2.549523 2.106414 3.320001 4.462911 6 7 8 9 10 6 C 0.000000 7 C 1.519168 0.000000 8 Si 2.966890 1.933619 0.000000 9 C 3.544568 3.129601 1.892970 0.000000 10 C 4.488289 3.106491 1.883088 2.999034 0.000000 11 C 3.841085 3.151548 1.883872 3.107979 3.099976 12 Si 2.877087 1.959565 3.456629 4.986081 3.917493 13 C 4.482589 3.184834 3.800523 5.566053 3.453750 14 C 3.732266 3.149794 4.807577 5.973709 4.995512 15 C 3.353894 3.127438 4.583744 6.120714 5.419215 16 C 4.288838 5.805432 6.942693 6.812118 8.666301 17 H 2.155442 2.774970 4.679319 5.417600 5.721651 18 H 3.391524 4.680535 6.355605 6.678497 7.751688 19 H 3.390273 4.693086 5.166183 4.828219 7.020013 20 H 2.153857 2.797595 2.771327 2.705485 4.642507 21 H 2.087512 1.101437 2.407527 3.245211 3.076136 22 H 4.601681 4.048432 2.464114 1.088568 3.064028 23 H 3.488144 3.518239 2.561466 1.084893 3.990794 24 H 3.622011 3.249362 2.497493 1.088837 3.256996 25 H 5.270275 4.011050 2.457030 2.997094 1.088297 26 H 4.569197 3.180268 2.507263 3.363431 1.088473 27 H 4.999556 3.538810 2.521843 3.955675 1.083051 28 H 4.821829 4.088526 2.476054 3.312439 3.262616 29 H 4.173552 3.356159 2.498258 4.058290 3.351296 30 H 3.674075 3.427690 2.524224 3.354761 4.063552 31 H 5.263308 4.102180 4.877177 6.641593 4.493482 32 H 4.724440 3.430543 3.609533 5.478073 3.313713 33 H 4.882599 3.454402 3.810678 5.422147 2.977905 34 H 4.757235 4.034371 5.529738 6.822337 5.432634 35 H 3.836086 3.198076 4.692202 5.601710 4.729429 36 H 3.791635 3.639806 5.474428 6.513208 5.914115 37 H 3.127040 3.391389 5.033285 6.337761 6.094394 38 H 3.548499 3.308842 4.390962 5.989431 5.349322 39 H 4.398786 4.075471 5.485076 7.101449 6.083690 40 H 4.735708 6.241494 7.259270 6.850478 8.960818 41 H 4.757677 6.236382 7.212905 7.125519 9.014356 42 H 4.757052 6.241722 7.586054 7.602344 9.232189 11 12 13 14 15 11 C 0.000000 12 Si 4.275353 0.000000 13 C 4.386974 1.878647 0.000000 14 C 5.997471 1.892313 3.034506 0.000000 15 C 4.747182 1.883621 3.049266 3.104933 0.000000 16 C 7.254752 6.707800 8.491084 7.066999 6.218113 17 H 5.674008 2.724641 4.585211 2.515146 3.013477 18 H 7.046649 4.983547 6.858658 4.856075 4.607515 19 H 5.216207 6.122201 7.618141 7.018415 5.922990 20 H 2.971827 4.529478 5.690837 5.744208 4.832780 21 H 4.004731 2.220179 3.357127 2.738136 3.767299 22 H 3.371939 5.793818 6.095990 6.827205 6.971597 23 H 3.325415 5.459521 6.257443 6.485409 6.333327 24 H 4.048309 5.051721 5.738557 5.698526 6.368955 25 H 3.442914 4.993815 4.488501 6.035118 6.450853 26 H 4.037472 3.823194 3.442360 4.493294 5.549669 27 H 3.216711 3.867866 2.921859 5.082045 5.243540 28 H 1.088302 5.230961 5.100227 6.915214 5.786825 29 H 1.087830 3.961925 3.814424 5.800983 4.232108 30 H 1.087628 4.670198 5.106609 6.379648 4.825543 31 H 5.349320 2.441344 1.089187 3.196263 3.185724 32 H 3.758753 2.516410 1.085372 4.011728 3.294158 33 H 4.698896 2.509320 1.085578 3.234043 4.016578 34 H 6.634964 2.466276 2.988106 1.088165 3.520565 35 H 6.151798 2.522362 3.502673 1.088241 4.023861 36 H 6.586923 2.532823 3.949811 1.086994 3.172102 37 H 5.259033 2.521906 4.019370 3.333548 1.085995 38 H 4.129396 2.491597 3.292119 4.051934 1.088231 39 H 5.610142 2.473783 3.188759 3.324577 1.088235 40 H 7.708075 7.325981 9.106919 7.581349 7.050987 41 H 7.249274 7.150288 8.853886 7.729532 6.475689 42 H 7.953611 6.870281 8.702978 7.029623 6.253453 16 17 18 19 20 16 C 0.000000 17 H 4.559475 0.000000 18 H 2.616317 2.425967 0.000000 19 H 2.590298 4.845277 4.115592 0.000000 20 H 4.542253 4.274137 4.844020 2.423877 0.000000 21 H 6.213873 2.770973 4.857334 5.306388 3.530240 22 H 7.803791 6.466760 7.764404 5.684743 3.586757 23 H 6.127344 5.505974 6.381088 3.971060 2.116015 24 H 6.843735 5.211403 6.515245 5.151404 3.279043 25 H 9.297046 6.662455 8.585756 7.461977 5.071692 26 H 8.772381 5.480895 7.625762 7.359746 5.096168 27 H 9.221129 6.078310 8.196348 7.623076 5.247069 28 H 8.129436 6.702044 8.065691 5.923821 3.708808 29 H 7.650363 5.727829 7.221728 5.825224 3.714520 30 H 6.525200 5.625389 6.639746 4.380552 2.392487 31 H 9.050900 5.003775 7.239918 8.397556 6.614756 32 H 8.701883 5.203344 7.331210 7.581369 5.555748 33 H 9.047759 5.029848 7.397934 8.095679 6.042223 34 H 8.063941 3.521451 5.775598 8.050730 6.712673 35 H 7.259632 2.832526 5.137043 7.119255 5.771006 36 H 6.494299 2.019818 4.094210 6.827701 5.923020 37 H 5.318187 2.475104 3.642946 5.378509 4.720216 38 H 6.341567 3.783351 5.141946 5.723650 4.554216 39 H 7.067648 3.729572 5.287847 6.958087 5.917222 40 H 1.079476 5.097487 3.224023 2.792502 4.828397 41 H 1.078892 5.267395 3.457070 2.474817 4.652350 42 H 1.077765 4.536588 2.243909 3.612190 5.373511 21 22 23 24 25 21 H 0.000000 22 H 4.139483 0.000000 23 H 3.797213 1.743840 0.000000 24 H 3.005255 1.748216 1.753715 0.000000 25 H 3.963176 2.671480 4.010020 3.306401 0.000000 26 H 2.774204 3.543907 4.400433 3.261718 1.747937 27 H 3.647775 3.996750 4.874838 4.306067 1.747176 28 H 4.819171 3.217013 3.567352 4.326986 3.267292 29 H 4.261047 4.347444 4.347007 4.906899 3.858509 30 H 4.385798 3.740246 3.214017 4.325001 4.395878 31 H 4.237663 7.184811 7.310175 6.782946 5.503272 32 H 3.851933 5.899738 6.132798 5.846365 4.252453 33 H 3.335746 5.847964 6.252492 5.473605 3.956224 34 H 3.643977 7.599958 7.411741 6.564536 6.475009 35 H 2.437267 6.421408 6.185372 5.154170 5.687132 36 H 3.319492 7.451164 6.880915 6.214335 6.944457 37 H 3.995174 7.279614 6.403434 6.523479 7.103718 38 H 4.170198 6.764562 6.135992 6.418354 6.307812 39 H 4.588840 7.915509 7.375420 7.321466 7.137833 40 H 6.529895 7.806938 6.110015 6.784526 9.511011 41 H 6.792044 8.060866 6.360361 7.307437 9.612168 42 H 6.591214 8.631206 7.004232 7.570556 9.941308 26 27 28 29 30 26 H 0.000000 27 H 1.755758 0.000000 28 H 4.306836 3.357884 0.000000 29 H 4.266302 3.122506 1.750420 0.000000 30 H 4.924491 4.267791 1.749786 1.751653 0.000000 31 H 4.412224 3.879690 6.066137 4.664710 6.018707 32 H 3.628893 2.586506 4.384530 3.022933 4.529686 33 H 2.738322 2.473761 5.273239 4.282838 5.539409 34 H 4.890457 5.343186 7.508395 6.305902 7.108633 35 H 4.045228 4.989198 6.992047 6.113894 6.587143 36 H 5.449465 6.054969 7.569293 6.415792 6.813884 37 H 6.177577 6.066314 6.337935 4.897231 5.148007 38 H 5.689696 5.104655 5.140993 3.508182 4.131033 39 H 6.156532 5.765388 6.603158 4.962348 5.760921 40 H 9.020142 9.616397 8.514449 8.222045 6.993885 41 H 9.240297 9.517144 8.082357 7.622719 6.406386 42 H 9.265358 9.734971 8.887907 8.247067 7.277337 31 32 33 34 35 31 H 0.000000 32 H 1.748294 0.000000 33 H 1.749680 1.758830 0.000000 34 H 2.808162 4.043497 3.129250 0.000000 35 H 3.838827 4.479028 3.383631 1.746570 0.000000 36 H 4.018455 4.860954 4.280096 1.740993 1.761815 37 H 4.175180 4.326036 4.907904 3.907556 4.212580 38 H 3.540315 3.170166 4.309042 4.469289 4.887204 39 H 2.943759 3.498370 4.192400 3.414027 4.363487 40 H 9.728651 9.345627 9.566961 8.614712 7.630658 41 H 9.416498 8.944383 9.479556 8.704504 8.000502 42 H 9.152101 8.997736 9.296779 7.967298 7.290231 36 37 38 39 40 36 H 0.000000 37 H 3.056691 0.000000 38 H 4.213248 1.756666 0.000000 39 H 3.360303 1.750399 1.751234 0.000000 40 H 7.035008 6.191302 7.203748 7.935928 0.000000 41 H 7.204754 5.608067 6.431136 7.323993 1.774053 42 H 6.318454 5.257198 6.497922 6.984618 1.766245 41 42 41 H 0.000000 42 H 1.760708 0.000000 Interatomic angles: C1-C2-N3=121.4293 C2-N3-C4=119.3034 N3-C4-C5=121.5337 C2-C1-C6=121.239 C1-C6-C7=121.5872 C6-C7-Si8=117.9728 C7-Si8-C9=109.737 C7-Si8-C10=108.9541 C9-Si8-C10=105.1636 C7-Si8-C11=111.2829 C9-Si8-C11=110.7529 C10-Si8-C11=110.7601 C6-C7-Si12=110.9609 Si8-C7-Si12=125.2115 C7-Si12-C13=112.1331 C7-Si12-C14=109.704 C13-Si12-C14=107.1627 C7-Si12-C15=108.9143 C13-Si12-C15=108.2868 C14-Si12-C15=110.6302 C2-N3-C16=120.9187 C4-N3-C16=119.7751 C2-C1-H17=118.0284 C6-C1-H17=120.7014 C1-C2-H18=121.7103 N3-C2-H18=116.8587 N3-C4-H19=116.7381 C5-C4-H19=121.7265 C4-C5-H20=117.8706 C6-C7-H21=104.4782 Si8-C7-H21=101.4304 Si12-C7-H21= 88.3557 Si8-C9-H22=108.4392 Si8-C9-H23=116.0038 H22-C9-H23=106.7069 Si8-C9-H24=110.8702 H22-C9-H24=106.8139 H23-C9-H24=107.5642 Si8-C10-H25=108.5891 Si8-C10-H26=112.3006 H25-C10-H26=106.8343 Si8-C10-H27=113.7175 H25-C10-H27=107.1528 H26-C10-H27=107.9063 Si8-C11-H28=109.9262 Si8-C11-H29=111.6019 H28-C11-H29=107.0994 Si8-C11-H30=113.5879 H28-C11-H30=107.0576 H29-C11-H30=107.2568 Si12-C13-H31=107.7043 Si12-C13-H32=113.4824 H31-C13-H32=107.0228 Si12-C13-H33=112.9262 H31-C13-H33=107.1311 H32-C13-H33=108.2244 Si12-C14-H34=108.6586 Si12-C14-H35=112.8177 H34-C14-H35=106.7393 Si12-C14-H36=113.6882 H34-C14-H36=106.3362 H35-C14-H36=108.1806 Si12-C15-H37=113.5188 Si12-C15-H38=111.0989 H37-C15-H38=107.7922 Si12-C15-H39=109.7794 H37-C15-H39=107.2333 H38-C15-H39=107.1476 N3-C16-H40=109.0739 N3-C16-H41=108.9872 H40-C16-H41=110.5593 N3-C16-H42=108.8151 H40-C16-H42=109.9201 H41-C16-H42=109.4533 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.673970 0.996247 -0.572138 2 6 0 3.028228 0.931394 -0.433150 3 7 0 3.634472 -0.182077 0.013545 4 6 0 2.889062 -1.252319 0.336262 5 6 0 1.531130 -1.240165 0.209744 6 6 0 0.857314 -0.111832 -0.283914 7 6 0 -0.657976 -0.020027 -0.341709 8 14 0 -1.676240 -1.638781 -0.055955 9 6 0 -0.963675 -3.037395 -1.114002 10 6 0 -3.428197 -1.380362 -0.696180 11 6 0 -1.695164 -2.122280 1.764716 12 14 0 -1.267746 1.790301 0.095086 13 6 0 -3.099571 1.839575 0.508975 14 6 0 -1.000398 2.929735 -1.391880 15 6 0 -0.306978 2.414049 1.590375 16 6 0 5.122783 -0.247715 0.142053 17 1 0 1.250768 1.903836 -0.938291 18 1 0 3.657294 1.763450 -0.665830 19 1 0 3.412011 -2.109778 0.703854 20 1 0 0.996326 -2.111278 0.504750 21 1 0 -0.880750 0.194224 -1.398890 22 1 0 -1.678227 -3.858525 -1.125810 23 1 0 -0.018040 -3.451629 -0.780568 24 1 0 -0.835885 -2.716208 -2.146511 25 1 0 -3.873335 -2.354062 -0.891504 26 1 0 -3.447830 -0.830644 -1.635433 27 1 0 -4.076460 -0.867354 0.003518 28 1 0 -2.318975 -3.002422 1.908280 29 1 0 -2.110752 -1.331063 2.384907 30 1 0 -0.711112 -2.360441 2.162027 31 1 0 -3.352326 2.865974 0.771559 32 1 0 -3.367951 1.219075 1.358083 33 1 0 -3.730152 1.559362 -0.329074 34 1 0 -1.727448 3.738076 -1.346220 35 1 0 -1.152855 2.424432 -2.343560 36 1 0 -0.020749 3.400356 -1.410875 37 1 0 0.758972 2.515411 1.409102 38 1 0 -0.437622 1.751872 2.444015 39 1 0 -0.678599 3.393694 1.884398 40 1 0 5.517908 -0.869435 -0.647002 41 1 0 5.373988 -0.656592 1.108346 42 1 0 5.523143 0.749491 0.059167 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5338793 0.3114319 0.2285767 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1416.9131323864 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65147676 A.U. after 11 cycles Convg = 0.7500D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000439228 0.012759486 0.001916463 2 6 -0.000052773 0.000345313 -0.000666888 3 7 0.000122155 -0.000020538 0.000352878 4 6 -0.000067204 0.000038617 -0.000344413 5 6 0.000191770 0.000304054 0.000107297 6 6 0.003076431 -0.020745212 -0.001070034 7 6 -0.017406291 0.020553297 -0.000370794 8 14 -0.002079732 -0.004553818 -0.001764780 9 6 -0.000664232 0.000105271 0.000448920 10 6 -0.000257060 0.000452420 0.000447009 11 6 0.000136219 0.000417477 0.000107322 12 14 0.010568483 -0.019181556 -0.003022460 13 6 -0.000425303 0.001342525 -0.000060771 14 6 0.000861114 0.000162950 0.000148026 15 6 -0.002594093 -0.000917488 -0.000332044 16 6 -0.000000319 -0.000021154 -0.000122973 17 1 0.001338545 0.000208342 0.002319517 18 1 -0.000025496 0.000011661 -0.000014671 19 1 0.000002462 -0.000036063 -0.000050911 20 1 -0.000157488 -0.000269653 0.000269103 21 1 0.008239813 0.010590642 0.003560148 22 1 -0.000101013 -0.000258345 -0.000110718 23 1 0.000131115 0.000140193 -0.000230343 24 1 0.000072430 0.000090306 0.000028934 25 1 -0.000064192 -0.000136126 -0.000176951 26 1 0.000161862 0.000103337 -0.000160954 27 1 -0.000485749 -0.001194792 0.000033745 28 1 0.000143682 -0.000015005 0.000055117 29 1 -0.000594282 0.000191533 -0.000149688 30 1 -0.000094063 -0.000018644 0.000051603 31 1 0.000018372 -0.000002341 -0.000282399 32 1 0.001022246 0.000156679 0.000621883 33 1 0.000064380 -0.000156328 -0.000319617 34 1 0.000413493 -0.000347213 0.000023176 35 1 -0.000638459 0.000201288 0.000343782 36 1 -0.000757550 0.000858821 -0.000756684 37 1 0.000314266 -0.001443971 -0.000686058 38 1 0.000171589 0.000652032 -0.000322283 39 1 -0.000142108 -0.000351487 0.000145422 40 1 0.000005165 0.000003313 0.000013458 41 1 -0.000009629 -0.000002737 0.000015241 42 1 0.000000670 -0.000017085 0.000007390 ------------------------------------------------------------------- Cartesian Forces: Max 0.020745212 RMS 0.004056390 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000434( 1) 3 N 2 0.000204( 2) 1 0.000759( 42) 4 C 3 -0.000018( 3) 2 0.000308( 43) 1 -0.000305( 82) 0 5 C 4 -0.000375( 4) 3 0.000481( 44) 2 0.000107( 83) 0 6 C 1 0.000887( 5) 2 -0.002085( 45) 3 -0.000901( 84) 0 7 C 6 0.002208( 6) 1 0.015203( 46) 2 -0.000036( 85) 0 8 Si 7 -0.003036( 7) 6 0.015813( 47) 1 0.012699( 86) 0 9 C 8 -0.000161( 8) 7 -0.000890( 48) 6 -0.000845( 87) 0 10 C 8 -0.000184( 9) 7 -0.002867( 49) 6 -0.003604( 88) 0 11 C 8 -0.000695( 10) 7 -0.001273( 50) 6 0.000583( 89) 0 12 Si 7 0.004944( 11) 6 0.031723( 51) 1 -0.067628( 90) 0 13 C 12 -0.000271( 12) 7 -0.005861( 52) 6 -0.001339( 91) 0 14 C 12 0.000575( 13) 7 0.000190( 53) 6 0.003543( 92) 0 15 C 12 0.001204( 14) 7 0.010349( 54) 6 -0.004574( 93) 0 16 C 3 -0.000087( 15) 2 -0.000029( 55) 1 0.000102( 94) 0 17 H 1 -0.002270( 16) 2 -0.002860( 56) 3 0.000390( 95) 0 18 H 2 0.000014( 17) 1 -0.000052( 57) 6 -0.000020( 96) 0 19 H 4 -0.000026( 18) 3 0.000088( 58) 2 0.000066( 97) 0 20 H 5 -0.000251( 19) 4 -0.000362( 59) 3 0.000486( 98) 0 21 H 7 0.003629( 20) 6 -0.010898( 60) 1 0.024859( 99) 0 22 H 9 -0.000062( 21) 8 -0.000597( 61) 7 -0.000067( 100) 0 23 H 9 -0.000172( 22) 8 0.000388( 62) 7 0.000287( 101) 0 24 H 9 0.000029( 23) 8 0.000236( 63) 7 -0.000029( 102) 0 25 H 10 -0.000044( 24) 8 0.000366( 64) 7 0.000279( 103) 0 26 H 10 -0.000035( 25) 8 0.000361( 65) 7 0.000334( 104) 0 27 H 10 0.001044( 26) 8 -0.001361( 66) 7 0.000684( 105) 0 28 H 11 0.000092( 27) 8 0.000146( 67) 7 0.000197( 106) 0 29 H 11 0.000177( 28) 8 -0.001260( 68) 7 -0.000140( 107) 0 30 H 11 0.000029( 29) 8 -0.000097( 69) 7 0.000177( 108) 0 31 H 13 0.000058( 30) 12 0.000547( 70) 7 0.000154( 109) 0 32 H 13 0.000657( 31) 12 -0.001723( 71) 7 -0.001062( 110) 0 33 H 13 0.000089( 32) 12 0.000718( 72) 7 0.000037( 111) 0 34 H 14 -0.000160( 33) 12 -0.001051( 73) 7 0.000144( 112) 0 35 H 14 0.000020( 34) 12 0.001443( 74) 7 -0.000513( 113) 0 36 H 14 -0.000341( 35) 12 0.002731( 75) 7 0.000026( 114) 0 37 H 15 -0.001019( 36) 12 0.002601( 76) 7 -0.000187( 115) 0 38 H 15 -0.000207( 37) 12 -0.001448( 77) 7 0.000269( 116) 0 39 H 15 0.000257( 38) 12 0.000647( 78) 7 -0.000018( 117) 0 40 H 16 0.000009( 39) 3 0.000023( 79) 2 -0.000008( 118) 0 41 H 16 0.000001( 40) 3 0.000032( 80) 2 -0.000017( 119) 0 42 H 16 0.000005( 41) 3 0.000012( 81) 2 0.000033( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.067627616 RMS 0.007783038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 2 out of a maximum of 130 on scan point 18 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 Trust test= 9.98D-01 RLast= 5.02D-02 DXMaxT set to 7.07D-02 Maximum step size ( 0.071) exceeded in linear search. -- Step size scaled by 0.707 Quartic linear search produced a step of 1.41421. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57554 -0.00043 0.00013 0.00000 0.00013 2.57566 r2 2.54018 0.00020 -0.00023 0.00000 -0.00023 2.53995 r3 2.53899 -0.00002 -0.00025 0.00000 -0.00025 2.53875 r4 2.57734 -0.00037 -0.00001 0.00000 -0.00001 2.57732 r5 2.65763 0.00089 -0.00008 0.00000 -0.00008 2.65755 r6 2.87081 0.00221 0.00274 0.00000 0.00274 2.87356 r7 3.65401 -0.00304 0.00103 0.00000 0.00103 3.65504 r8 3.57719 -0.00016 0.00075 0.00000 0.00075 3.57794 r9 3.55852 -0.00018 0.00015 0.00000 0.00015 3.55867 r10 3.56000 -0.00070 -0.00058 0.00000 -0.00058 3.55942 r11 3.70304 0.00494 0.00083 0.00000 0.00083 3.70387 r12 3.55013 -0.00027 -0.00005 0.00000 -0.00005 3.55008 r13 3.57595 0.00057 0.00105 0.00000 0.00105 3.57700 r14 3.55953 0.00120 0.00046 0.00000 0.00046 3.55999 r15 2.82569 -0.00009 0.00007 0.00000 0.00007 2.82576 r16 2.01492 -0.00227 -0.00038 0.00000 -0.00038 2.01453 r17 2.01960 0.00001 -0.00002 0.00000 -0.00002 2.01959 r18 2.02107 -0.00003 0.00000 0.00000 0.00000 2.02106 r19 2.01048 -0.00025 -0.00003 0.00000 -0.00003 2.01045 r20 2.08141 0.00363 0.00112 0.00000 0.00112 2.08254 r21 2.05709 -0.00006 -0.00007 0.00000 -0.00007 2.05703 r22 2.05015 -0.00017 -0.00005 0.00000 -0.00005 2.05010 r23 2.05760 0.00003 0.00002 0.00000 0.00002 2.05762 r24 2.05658 -0.00004 -0.00002 0.00000 -0.00002 2.05656 r25 2.05692 -0.00004 0.00003 0.00000 0.00003 2.05695 r26 2.04667 0.00104 -0.00020 0.00000 -0.00020 2.04647 r27 2.05659 0.00009 0.00001 0.00000 0.00001 2.05660 r28 2.05570 0.00018 0.00013 0.00000 0.00013 2.05583 r29 2.05532 0.00003 -0.00011 0.00000 -0.00011 2.05521 r30 2.05827 0.00006 0.00004 0.00000 0.00004 2.05831 r31 2.05106 0.00066 0.00019 0.00000 0.00019 2.05124 r32 2.05144 0.00009 -0.00026 0.00000 -0.00026 2.05118 r33 2.05633 -0.00016 -0.00011 0.00000 -0.00011 2.05623 r34 2.05648 0.00002 0.00004 0.00000 0.00004 2.05652 r35 2.05412 -0.00034 0.00039 0.00000 0.00039 2.05451 r36 2.05223 -0.00102 -0.00122 0.00000 -0.00122 2.05101 r37 2.05646 -0.00021 0.00045 0.00000 0.00045 2.05691 r38 2.05647 0.00026 0.00014 0.00000 0.00014 2.05660 r39 2.03991 0.00001 -0.00002 0.00000 -0.00002 2.03990 r40 2.03881 0.00000 0.00001 0.00000 0.00001 2.03882 r41 2.03668 0.00001 -0.00002 0.00000 -0.00002 2.03666 a1 2.11934 0.00076 0.00036 0.00000 0.00036 2.11970 a2 2.08224 0.00031 -0.00018 0.00000 -0.00018 2.08206 a3 2.12116 0.00048 -0.00029 0.00000 -0.00029 2.12087 a4 2.11602 -0.00209 0.00022 0.00000 0.00022 2.11624 a5 2.12210 0.01520 0.00470 0.00000 0.00470 2.12680 a6 2.05901 0.01581 -0.00119 0.00000 -0.00119 2.05783 a7 1.91527 -0.00089 0.00016 0.00000 0.00016 1.91543 a8 1.90161 -0.00287 0.00190 0.00000 0.00190 1.90351 a9 1.94225 -0.00127 -0.00029 0.00000 -0.00029 1.94196 a10 1.93663 0.03172 0.01028 0.00000 0.01028 1.94691 a11 1.95709 -0.00586 0.00191 0.00000 0.00191 1.95900 a12 1.91470 0.00019 -0.00525 0.00000 -0.00525 1.90945 a13 1.90091 0.01035 0.00274 0.00000 0.00274 1.90365 a14 2.11043 -0.00003 0.00018 0.00000 0.00018 2.11061 a15 2.05998 -0.00286 -0.00192 0.00000 -0.00192 2.05806 a16 2.12425 -0.00005 -0.00027 0.00000 -0.00027 2.12398 a17 2.03746 0.00009 0.00017 0.00000 0.00017 2.03764 a18 2.05723 -0.00036 -0.00055 0.00000 -0.00055 2.05668 a19 1.82349 -0.01090 -0.00577 0.00000 -0.00577 1.81771 a20 1.89262 -0.00060 -0.00046 0.00000 -0.00046 1.89216 a21 2.02465 0.00039 0.00097 0.00000 0.00097 2.02562 a22 1.93505 0.00024 0.00011 0.00000 0.00011 1.93516 a23 1.89524 0.00037 -0.00086 0.00000 -0.00086 1.89438 a24 1.96001 0.00036 0.00067 0.00000 0.00067 1.96068 a25 1.98475 -0.00136 0.00031 0.00000 0.00031 1.98506 a26 1.91857 0.00015 0.00013 0.00000 0.00013 1.91870 a27 1.94782 -0.00126 -0.00130 0.00000 -0.00130 1.94653 a28 1.98248 -0.00010 0.00056 0.00000 0.00056 1.98305 a29 1.87979 0.00055 -0.00087 0.00000 -0.00087 1.87892 a30 1.98064 -0.00172 -0.00111 0.00000 -0.00111 1.97953 a31 1.97093 0.00072 0.00155 0.00000 0.00155 1.97249 a32 1.89645 -0.00105 0.00189 0.00000 0.00189 1.89834 a33 1.96904 0.00144 -0.00187 0.00000 -0.00187 1.96717 a34 1.98423 0.00273 0.00231 0.00000 0.00231 1.98654 a35 1.98128 0.00260 0.00609 0.00000 0.00609 1.98736 a36 1.93904 -0.00145 -0.00352 0.00000 -0.00352 1.93552 a37 1.91601 0.00065 -0.00181 0.00000 -0.00181 1.91420 a38 1.90370 0.00002 -0.00003 0.00000 -0.00003 1.90367 a39 1.90219 0.00003 0.00001 0.00000 0.00001 1.90220 a40 1.89918 0.00001 -0.00008 0.00000 -0.00008 1.89910 d1 -0.00571 -0.00031 0.00000 0.00000 0.00000 -0.00571 d2 0.01062 0.00011 0.00067 0.00000 0.00067 0.01129 d3 -0.02710 -0.00090 -0.00044 0.00000 -0.00044 -0.02754 d4 3.06536 -0.00004 0.00411 0.00000 0.00411 3.06948 d6 5.44707 -0.00085 -0.01323 0.00000 -0.01323 5.43384 d7 3.44607 -0.00360 -0.01108 0.00000 -0.01108 3.43500 d8 1.30960 0.00058 -0.01223 0.00000 -0.01223 1.29737 d10 3.42290 -0.00134 0.00535 0.00000 0.00535 3.42824 d11 1.34684 0.00354 0.00755 0.00000 0.00755 1.35439 d12 5.51434 -0.00457 0.00372 0.00000 0.00372 5.51806 d13 3.12530 0.00010 0.00046 0.00000 0.00046 3.12577 d14 3.14971 0.00039 -0.00245 0.00000 -0.00245 3.14725 d15 3.12321 -0.00002 -0.00004 0.00000 -0.00004 3.12317 d16 3.16037 0.00007 0.00011 0.00000 0.00011 3.16048 d17 3.16735 0.00049 -0.00119 0.00000 -0.00119 3.16616 d18 7.39761 0.02486 0.04815 0.00000 0.04815 7.44576 d19 3.37485 -0.00007 0.00691 0.00000 0.00691 3.38176 d20 1.28067 0.00029 0.00695 0.00000 0.00695 1.28762 d21 5.41628 -0.00003 0.00657 0.00000 0.00657 5.42284 d22 2.76720 0.00028 -0.00314 0.00000 -0.00314 2.76406 d23 0.70916 0.00033 -0.00263 0.00000 -0.00263 0.70653 d24 4.84735 0.00068 -0.00338 0.00000 -0.00338 4.84397 d25 3.08638 0.00020 0.00297 0.00000 0.00297 3.08935 d26 1.01502 -0.00014 0.00360 0.00000 0.00360 1.01862 d27 5.17933 0.00018 0.00394 0.00000 0.00394 5.18327 d28 3.10859 0.00015 0.00002 0.00000 0.00002 3.10862 d29 1.04426 -0.00106 0.00135 0.00000 0.00135 1.04561 d30 5.16952 0.00004 0.00053 0.00000 0.00053 5.17005 d31 2.67264 0.00014 0.00180 0.00000 0.00180 2.67444 d32 0.61043 -0.00051 0.00129 0.00000 0.00129 0.61171 d33 4.73538 0.00003 0.00458 0.00000 0.00458 4.73995 d34 1.10993 -0.00019 -0.00922 0.00000 -0.00922 1.10071 d35 -1.01372 0.00027 -0.01054 0.00000 -0.01054 -1.02426 d36 3.20417 -0.00002 -0.00551 0.00000 -0.00551 3.19865 d37 -1.86016 -0.00001 -0.00567 0.00000 -0.00567 -1.86583 d38 2.31480 -0.00002 -0.00581 0.00000 -0.00581 2.30900 d39 0.23270 0.00003 -0.00591 0.00000 -0.00591 0.22679 d5 9.34622 0.01270 0.03597 0.00000 0.03597 9.38219 d9 5.75959 -0.06763 0.00000 0.00000 0.00000 5.75959 Item Value Threshold Converged? Maximum Force 0.031723 0.002500 NO RMS Force 0.004759 0.001667 NO Maximum Displacement 0.048148 0.010000 NO RMS Displacement 0.006482 0.006667 YES Predicted change in Energy=-1.922633D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.362981( 1) 3 3 N 2 1.344083( 2) 1 121.450( 42) 4 4 C 3 1.343446( 3) 2 119.293( 43) 1 -0.327( 82) 0 5 5 C 4 1.363862( 4) 3 121.517( 44) 2 0.647( 83) 0 6 6 C 1 1.406316( 5) 2 121.252( 45) 3 -1.578( 84) 0 7 7 C 6 1.520620( 6) 1 121.857( 46) 2 175.868( 85) 0 8 8 Si 7 1.934166( 7) 6 117.905( 47) 1 537.560( 86) 0 9 9 C 8 1.893367( 8) 7 109.746( 48) 6 311.336( 87) 0 10 10 C 8 1.883167( 9) 7 109.063( 49) 6 196.811( 88) 0 11 11 C 8 1.883563( 10) 7 111.266( 50) 6 74.334( 89) 0 12 12 Si 7 1.960004( 11) 6 111.550( 51) 1 330.000( 90) 0 13 13 C 12 1.878621( 12) 7 112.242( 52) 6 196.424( 91) 0 14 14 C 12 1.892870( 13) 7 109.403( 53) 6 77.601( 92) 0 15 15 C 12 1.883865( 14) 7 109.071( 54) 6 316.161( 93) 0 16 16 C 3 1.495325( 15) 2 120.929( 55) 1 179.093( 94) 0 17 17 H 1 1.066046( 16) 2 117.918( 56) 3 180.324( 95) 0 18 18 H 2 1.068721( 17) 1 121.695( 57) 6 178.944( 96) 0 19 19 H 4 1.069501( 18) 3 116.748( 58) 2 181.082( 97) 0 20 20 H 5 1.063886( 19) 4 117.839( 59) 3 181.408( 98) 0 21 21 H 7 1.102032( 20) 6 104.147( 60) 1 426.611( 99) 0 22 22 H 9 1.088533( 21) 8 108.413( 61) 7 193.761(100) 0 23 23 H 9 1.084864( 22) 8 116.060( 62) 7 73.775(101) 0 24 24 H 9 1.088847( 23) 8 110.876( 63) 7 310.706(102) 0 25 25 H 10 1.088286( 24) 8 108.540( 64) 7 158.369(103) 0 26 26 H 10 1.088490( 25) 8 112.339( 65) 7 40.481(104) 0 27 27 H 10 1.082943( 26) 8 113.736( 66) 7 277.539(105) 0 28 28 H 11 1.088305( 27) 8 109.934( 67) 7 177.007(106) 0 29 29 H 11 1.087897( 28) 8 111.528( 68) 7 58.363(107) 0 30 30 H 11 1.087571( 29) 8 113.620( 69) 7 296.979(108) 0 31 31 H 13 1.089211( 30) 12 107.654( 70) 7 178.111(109) 0 32 32 H 13 1.085471( 31) 12 113.419( 71) 7 59.909(110) 0 33 33 H 13 1.085440( 32) 12 113.015( 72) 7 296.222(111) 0 34 34 H 14 1.088108( 33) 12 108.767( 73) 7 153.234(112) 0 35 35 H 14 1.088264( 34) 12 112.711( 74) 7 35.049(113) 0 36 36 H 14 1.087201( 35) 12 113.821( 75) 7 271.579(114) 0 37 37 H 15 1.085348( 36) 12 113.868( 76) 7 63.066(115) 0 38 38 H 15 1.088468( 37) 12 110.897( 77) 7 -58.686(116) 0 39 39 H 15 1.088308( 38) 12 109.676( 78) 7 183.269(117) 0 40 40 H 16 1.079467( 39) 3 109.072( 79) 2 -106.904(118) 0 41 41 H 16 1.078898( 40) 3 108.988( 80) 2 132.296(119) 0 42 42 H 16 1.077752( 41) 3 108.811( 81) 2 12.994(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.362981 3 7 0 1.146632 0.000000 2.064261 4 6 0 2.318697 -0.006689 1.407704 5 6 0 2.372556 -0.000362 0.044921 6 6 0 1.201798 0.033105 -0.729595 7 6 0 1.222150 -0.059434 -2.247261 8 14 0 2.933522 0.069869 -3.139158 9 6 0 3.889697 1.563085 -2.475173 10 6 0 2.649946 0.444137 -4.962843 11 6 0 3.934198 -1.512119 -2.929943 12 14 0 -0.284421 -1.114550 -2.924454 13 6 0 -0.027845 -1.659868 -4.703784 14 6 0 -1.857520 -0.062567 -2.883870 15 6 0 -0.481380 -2.658197 -1.862705 16 6 0 1.133119 0.020296 3.559388 17 1 0 -0.941960 0.005333 -0.499135 18 1 0 -0.909290 -0.008285 1.924486 19 1 0 3.205265 -0.024454 2.005627 20 1 0 3.331682 -0.029334 -0.414527 21 1 0 0.738886 0.873244 -2.580490 22 1 0 4.723501 1.763286 -3.145691 23 1 0 4.308633 1.456662 -1.480137 24 1 0 3.264966 2.454880 -2.474634 25 1 0 3.556478 0.887643 -5.370111 26 1 0 1.849508 1.165362 -5.117575 27 1 0 2.427798 -0.432661 -5.558361 28 1 0 4.868355 -1.436148 -3.483105 29 1 0 3.400816 -2.376384 -3.319905 30 1 0 4.191937 -1.731220 -1.896321 31 1 0 -0.886993 -2.264593 -4.991103 32 1 0 0.855053 -2.275738 -4.843216 33 1 0 0.024768 -0.828095 -5.399173 34 1 0 -2.540044 -0.423738 -3.650484 35 1 0 -1.667198 0.986454 -3.102158 36 1 0 -2.398357 -0.117564 -1.942342 37 1 0 -0.727025 -2.449904 -0.826244 38 1 0 0.427866 -3.256431 -1.874925 39 1 0 -1.278524 -3.280390 -2.265013 40 1 0 1.434614 0.998683 3.901601 41 1 0 1.810211 -0.735045 3.926848 42 1 0 0.134094 -0.196264 3.900857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362981 0.000000 3 N 2.361343 1.344083 0.000000 4 C 2.712569 2.319138 1.343446 0.000000 5 C 2.372981 2.714094 2.362335 1.363862 0.000000 6 C 1.406316 2.413357 2.794597 2.411865 1.404161 7 C 2.558781 3.811959 4.312593 3.816276 2.565350 8 Si 4.297063 5.373983 5.502130 4.588880 3.233879 9 C 4.868209 5.683697 5.529386 4.473139 3.331210 10 C 5.643516 6.872810 7.199819 6.395063 5.035099 11 C 5.133126 6.016113 5.916004 4.867376 3.684284 12 Si 3.142539 4.439057 5.308241 5.174087 4.137406 13 C 4.988138 6.289800 7.066894 6.752003 5.573695 14 C 3.430889 4.635736 5.789028 5.988449 5.145408 15 C 3.281373 4.207468 5.013731 5.056332 4.341436 16 C 3.735453 2.471552 1.495325 2.456841 3.726675 17 H 1.066046 2.086814 3.306546 3.777309 3.358876 18 H 2.128503 1.068721 2.060685 3.269092 3.781976 19 H 3.781119 3.269146 2.059613 1.069501 2.130342 20 H 3.357498 3.776308 3.304496 2.084989 1.063886 21 H 2.822665 4.106029 4.743683 4.379015 3.213230 22 H 5.942728 6.763784 6.561004 5.445118 4.337903 23 H 4.782990 5.363721 4.968186 3.800114 2.863061 24 H 4.776008 5.604795 5.578113 4.693325 3.629431 25 H 6.501887 7.666224 7.865441 6.947713 5.613626 26 H 5.564918 6.839324 7.309642 6.646285 5.318257 27 H 6.080853 7.347542 7.741637 6.979929 5.620204 28 H 6.155925 7.017688 6.832789 5.697729 4.553840 29 H 5.313616 6.256371 6.302205 5.397844 4.245568 30 H 4.915841 5.585025 5.287458 4.171284 3.174025 31 H 5.552139 6.803641 7.683891 7.504619 6.411937 32 H 5.419118 6.665357 7.278547 6.809173 5.601252 33 H 5.462365 6.812715 7.592574 7.229827 5.986269 34 H 4.467372 5.636152 6.813916 7.026134 6.161891 35 H 3.657324 4.867248 5.965116 6.100208 5.215124 36 H 3.088467 4.085474 5.351041 5.786683 5.169580 37 H 2.685754 3.365012 4.227013 4.498471 4.045564 38 H 3.781898 4.612098 5.161216 4.991163 4.250836 39 H 4.186390 5.055485 5.948526 6.094749 5.424459 40 H 4.275275 3.082219 2.110952 2.830530 4.092897 41 H 4.386034 3.223440 2.109469 2.671169 3.990658 42 H 3.908092 2.548983 2.106380 3.320277 4.462884 6 7 8 9 10 6 C 0.000000 7 C 1.520620 0.000000 8 Si 2.967526 1.934166 0.000000 9 C 3.551434 3.130546 1.893367 0.000000 10 C 4.492935 3.109111 1.883167 2.996252 0.000000 11 C 3.833439 3.151437 1.883563 3.108967 3.099826 12 Si 2.888489 1.960004 3.435711 4.979442 3.898082 13 C 4.491365 3.187221 3.769581 5.540872 3.415335 14 C 3.742924 3.144781 4.799667 5.986675 4.989602 15 C 3.370479 3.131048 4.553376 6.107425 5.388926 16 C 4.289552 5.807878 6.936456 6.811377 8.666534 17 H 2.156289 2.782717 4.689697 5.447589 5.746219 18 H 3.391541 4.684989 6.357185 6.697498 7.765832 19 H 3.390964 4.692657 5.152820 4.802739 7.006249 20 H 2.153966 2.794627 2.755356 2.663351 4.623431 21 H 2.084690 1.102032 2.402904 3.227163 3.084134 22 H 4.607976 4.048327 2.464088 1.088533 3.056440 23 H 3.498893 3.523266 2.562513 1.084864 3.988194 24 H 3.628611 3.247549 2.497944 1.088847 3.257686 25 H 5.273438 4.012261 2.456416 2.991308 1.088286 26 H 4.577761 3.183144 2.507853 3.361970 1.088490 27 H 5.003698 3.543483 2.522070 3.952998 1.082943 28 H 4.814993 4.088699 2.475876 3.311962 3.262887 29 H 4.165455 3.356398 2.497035 4.058570 3.349386 30 H 3.662652 3.426027 2.524316 3.358402 4.063677 31 H 5.272847 4.103642 4.845178 6.617989 4.455104 32 H 4.729996 3.433037 3.567313 5.436290 3.260931 33 H 4.892037 3.458195 3.791420 5.404183 2.949664 34 H 4.768824 4.031855 5.519514 6.831573 5.423236 35 H 3.843054 3.189524 4.691282 5.621805 4.732229 36 H 3.801917 3.633790 5.467764 6.530553 5.909679 37 H 3.145637 3.396015 5.009834 6.335391 6.073785 38 H 3.568164 3.315163 4.352111 5.964252 5.307266 39 H 4.414607 4.077774 5.452495 7.086178 6.048410 40 H 4.736509 6.242856 7.258216 6.856328 8.964536 41 H 4.758433 6.238741 7.199872 7.112773 9.006788 42 H 4.757487 6.245153 7.580860 7.606157 9.236059 11 12 13 14 15 11 C 0.000000 12 Si 4.237315 0.000000 13 C 4.343515 1.878621 0.000000 14 C 5.970538 1.892870 3.034990 0.000000 15 C 4.685064 1.883865 3.045338 3.110278 0.000000 16 C 7.232272 6.733313 8.511803 7.103968 6.259395 17 H 5.655830 2.751122 4.613846 2.555352 3.027515 18 H 7.020425 5.012635 6.887571 4.901263 4.641977 19 H 5.206184 6.137746 7.625207 7.038497 5.957512 20 H 2.981442 4.533611 5.687072 5.746875 4.852585 21 H 4.002760 2.262033 3.393067 2.776528 3.804647 22 H 3.376066 5.780153 6.059779 6.834627 6.948838 23 H 3.325026 5.458327 6.237764 6.503843 6.326345 24 H 4.048735 5.053842 5.722138 5.722314 6.368133 25 H 3.443247 4.974185 4.447603 6.032882 6.417100 26 H 4.037396 3.815944 3.417250 4.498811 5.535956 27 H 3.216061 3.841689 2.875156 5.064960 5.203287 28 H 1.088305 5.192939 5.051028 6.890805 5.721779 29 H 1.087897 3.915300 3.766196 5.761421 4.156236 30 H 1.087571 4.634126 5.068876 6.352605 4.764484 31 H 5.297025 2.440641 1.089211 3.198636 3.179044 32 H 3.704707 2.515632 1.085471 4.011884 3.288734 33 H 4.674252 2.510356 1.085440 3.233541 4.013984 34 H 6.604511 2.468234 2.991422 1.088108 3.525203 35 H 6.135809 2.521482 3.500815 1.088264 4.028137 36 H 6.559070 2.535203 3.952669 1.087201 3.183701 37 H 5.199230 2.526174 4.018498 3.348316 1.085348 38 H 4.055866 2.489280 3.280111 4.054839 1.088468 39 H 5.544491 2.472643 3.184006 3.327552 1.088308 40 H 7.695586 7.349549 9.124655 7.616234 7.090206 41 H 7.220163 7.174389 8.872517 7.764687 6.516812 42 H 7.926670 6.899513 8.729731 7.072264 6.297505 16 17 18 19 20 16 C 0.000000 17 H 4.558265 0.000000 18 H 2.616324 2.423879 0.000000 19 H 2.590360 4.845018 4.115387 0.000000 20 H 4.541822 4.274620 4.843270 2.423459 0.000000 21 H 6.211364 2.812571 4.877334 5.284067 3.496946 22 H 7.803009 6.495546 7.782898 5.660136 3.551043 23 H 6.127304 5.535111 6.400332 3.944829 2.073196 24 H 6.846999 5.253675 6.545521 5.120879 3.227973 25 H 9.293058 6.688859 8.599821 7.440215 5.044720 26 H 8.781462 5.519778 7.653694 7.348044 5.073736 27 H 9.220342 6.094496 8.204221 7.614788 5.238196 28 H 8.103698 6.688924 8.041269 5.906346 3.708997 29 H 7.629626 5.699915 7.189474 5.825041 3.735591 30 H 6.495301 5.596843 6.602241 4.371701 2.414988 31 H 9.078132 5.033227 7.274393 8.409461 6.613520 32 H 8.715093 5.225283 7.352281 7.582772 5.549172 33 H 9.066644 5.063550 7.428360 8.098918 6.034931 34 H 8.103798 3.559350 5.823423 8.072150 6.715961 35 H 7.290502 2.874769 5.179872 7.131080 5.765759 36 H 6.539064 2.054031 4.145072 6.855342 5.930881 37 H 5.366171 2.486240 3.682558 5.418968 4.743603 38 H 6.384831 3.795830 5.174356 5.763532 4.580290 39 H 7.115771 3.745341 5.328687 6.995988 5.936974 40 H 1.079467 5.099149 3.227515 2.788679 4.825417 41 H 1.078898 5.264212 3.454464 2.478347 4.654078 42 H 1.077752 4.534144 2.242772 3.612963 5.373543 21 22 23 24 25 21 H 0.000000 22 H 4.121745 0.000000 23 H 3.780773 1.743618 0.000000 24 H 2.982257 1.748126 1.753484 0.000000 25 H 3.964973 2.660214 4.002677 3.305299 0.000000 26 H 2.784890 3.536336 4.400353 3.263666 1.747755 27 H 3.664085 3.989161 4.872267 4.306752 1.747157 28 H 4.816691 3.220436 3.562796 4.327582 3.268305 29 H 4.265288 4.349335 4.347541 4.906531 3.857648 30 H 4.378913 3.749008 3.217051 4.326333 4.396530 31 H 4.277915 7.148916 7.291718 6.770879 5.461197 32 H 3.879370 5.844672 6.096583 5.813485 4.193125 33 H 3.368901 5.819925 6.239428 5.461661 3.926522 34 H 3.684893 7.602433 7.426351 6.585378 6.468726 35 H 2.464588 6.437887 6.209879 5.184235 5.695627 36 H 3.351303 7.463680 6.904748 6.242919 6.944070 37 H 4.033558 7.269047 6.406769 6.535296 7.080562 38 H 4.201043 6.727918 6.117961 6.405299 6.259224 39 H 4.628406 7.889142 7.366954 7.319874 7.098688 40 H 6.520527 7.814456 6.118238 6.791691 9.512060 41 H 6.788209 8.046722 6.346745 7.298692 9.597709 42 H 6.596778 8.634601 7.008141 7.581412 9.941751 26 27 28 29 30 26 H 0.000000 27 H 1.755674 0.000000 28 H 4.307294 3.357080 0.000000 29 H 4.264052 3.120177 1.750528 0.000000 30 H 4.924798 4.267198 1.749997 1.751771 0.000000 31 H 4.389649 3.829569 6.007030 4.603336 5.971406 32 H 3.592407 2.526241 4.319885 2.968419 4.485029 33 H 2.717139 2.440546 5.244176 4.256555 5.518234 34 H 4.893441 5.321610 7.479129 6.262262 7.078571 35 H 4.057232 4.981547 6.980513 6.086120 6.570331 36 H 5.456406 6.038763 7.544383 6.374195 6.785129 37 H 6.174479 6.034494 6.276535 4.823155 5.085053 38 H 5.664635 5.053821 5.061384 3.420655 4.061398 39 H 6.138925 5.717738 6.532159 4.881214 5.697526 40 H 9.030252 9.619045 8.500168 8.210187 6.976467 41 H 9.242006 9.510102 8.046812 7.598648 6.369794 42 H 9.280559 9.736209 8.858522 8.219720 7.240818 31 32 33 34 35 31 H 0.000000 32 H 1.748348 0.000000 33 H 1.749673 1.759015 0.000000 34 H 2.813999 4.047123 3.130444 0.000000 35 H 3.840071 4.476040 3.381067 1.746758 0.000000 36 H 4.023544 4.863894 4.280896 1.741140 1.760291 37 H 4.172048 4.320807 4.909903 3.920296 4.227561 38 H 3.524651 3.155154 4.298794 4.470487 4.888503 39 H 2.935423 3.494082 4.187515 3.416346 4.365528 40 H 9.752898 9.355722 9.582754 8.651888 7.659897 41 H 9.441625 8.955450 9.495849 8.742860 8.028876 42 H 9.186270 9.016807 9.322109 8.014082 7.327052 36 37 38 39 40 36 H 0.000000 37 H 3.078772 0.000000 38 H 4.224283 1.756130 0.000000 39 H 3.370698 1.750404 1.750575 0.000000 40 H 7.077382 6.238425 7.244845 7.981147 0.000000 41 H 7.248498 5.654219 6.475248 7.372802 1.774126 42 H 6.368868 5.307156 6.542979 7.037420 1.766140 41 42 41 H 0.000000 42 H 1.760775 0.000000 Interatomic angles: C1-C2-N3=121.4499 C2-N3-C4=119.2933 N3-C4-C5=121.5172 C2-C1-C6=121.2517 C1-C6-C7=121.8566 C6-C7-Si8=117.9049 C7-Si8-C9=109.7461 C7-Si8-C10=109.0631 C9-Si8-C10=105.006 C7-Si8-C11=111.2663 C9-Si8-C11=110.8018 C10-Si8-C11=110.7622 C6-C7-Si12=111.5497 Si8-C7-Si12=123.8336 C7-Si12-C13=112.2424 C7-Si12-C14=109.4034 C13-Si12-C14=107.1657 C7-Si12-C15=109.071 C13-Si12-C15=108.0737 C14-Si12-C15=110.8805 C2-N3-C16=120.9289 C4-N3-C16=119.7752 C2-C1-H17=117.9183 C6-C1-H17=120.8023 C1-C2-H18=121.6951 N3-C2-H18=116.853 N3-C4-H19=116.748 C5-C4-H19=121.7334 C4-C5-H20=117.8392 C6-C7-H21=104.1474 Si8-C7-H21=101.0692 Si12-C7-H21= 90.8051 Si8-C9-H22=108.413 Si8-C9-H23=116.0595 H22-C9-H23=106.6918 Si8-C9-H24=110.8763 H22-C9-H24=106.8077 H23-C9-H24=107.545 Si8-C10-H25=108.54 Si8-C10-H26=112.3389 H25-C10-H26=106.8179 Si8-C10-H27=113.7356 H25-C10-H27=107.1596 H26-C10-H27=107.9053 Si8-C11-H28=109.9337 Si8-C11-H29=111.5277 H28-C11-H29=107.1039 Si8-C11-H30=113.6201 H28-C11-H30=107.0801 H29-C11-H30=107.2666 Si12-C13-H31=107.6545 Si12-C13-H32=113.4187 H31-C13-H32=107.0189 Si12-C13-H33=113.0151 H31-C13-H33=107.1386 H32-C13-H33=108.2438 Si12-C14-H34=108.7667 Si12-C14-H35=112.7107 H34-C14-H35=106.7584 Si12-C14-H36=113.8206 H34-C14-H36=106.3386 H35-C14-H36=108.0272 Si12-C15-H37=113.8676 Si12-C15-H38=110.8971 H37-C15-H38=107.7738 Si12-C15-H39=109.6756 H37-C15-H39=107.2748 H38-C15-H39=107.0671 N3-C16-H40=109.072 N3-C16-H41=108.9879 H40-C16-H41=110.5663 N3-C16-H42=108.8107 H40-C16-H42=109.912 H41-C16-H42=109.4599 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.681699 1.021348 -0.561448 2 6 0 3.035485 0.961103 -0.415321 3 7 0 3.645240 -0.156347 0.016028 4 6 0 2.903807 -1.235758 0.316021 5 6 0 1.546697 -1.228557 0.180669 6 6 0 0.868966 -0.095608 -0.297635 7 6 0 -0.648131 -0.018507 -0.366624 8 14 0 -1.652191 -1.641580 -0.052785 9 6 0 -0.933877 -3.049728 -1.094889 10 6 0 -3.409226 -1.410785 -0.689872 11 6 0 -1.659118 -2.098066 1.774612 12 14 0 -1.299414 1.773015 0.089330 13 6 0 -3.134069 1.781222 0.493298 14 6 0 -1.047608 2.928660 -1.388518 15 6 0 -0.365536 2.401483 1.599908 16 6 0 5.133086 -0.216056 0.152956 17 1 0 1.257701 1.934245 -0.912588 18 1 0 3.661301 1.800474 -0.629739 19 1 0 3.429028 -2.096600 0.672287 20 1 0 1.015204 -2.107863 0.456696 21 1 0 -0.860592 0.158801 -1.433346 22 1 0 -1.645396 -3.873524 -1.096865 23 1 0 0.013385 -3.456961 -0.757568 24 1 0 -0.807704 -2.740185 -2.131158 25 1 0 -3.843401 -2.392167 -0.870829 26 1 0 -3.438962 -0.873884 -1.636267 27 1 0 -4.060941 -0.896346 0.005387 28 1 0 -2.272583 -2.982800 1.933721 29 1 0 -2.082004 -1.301783 2.383397 30 1 0 -0.671227 -2.318590 2.172421 31 1 0 -3.407545 2.799457 0.766772 32 1 0 -3.393497 1.145833 1.334265 33 1 0 -3.755674 1.498737 -0.350497 34 1 0 -1.789117 3.723609 -1.341598 35 1 0 -1.186668 2.425816 -2.343572 36 1 0 -0.076325 3.416910 -1.403626 37 1 0 0.700826 2.522470 1.438001 38 1 0 -0.499055 1.729921 2.446040 39 1 0 -0.759453 3.371582 1.896811 40 1 0 5.536124 -0.826648 -0.640761 41 1 0 5.380455 -0.634685 1.116065 42 1 0 5.528845 0.784013 0.083785 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5367916 0.3103632 0.2284205 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1416.9683731075 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65340103 A.U. after 12 cycles Convg = 0.6503D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000450169 0.012117725 0.000805671 2 6 0.000082710 0.000259215 -0.000216276 3 7 -0.000065982 0.000011034 0.000225489 4 6 -0.000042137 0.000172122 -0.000260627 5 6 0.000039788 0.000230771 0.000193370 6 6 0.003686021 -0.021221995 -0.000186042 7 6 -0.015652261 0.020324752 -0.000968829 8 14 -0.001768258 -0.003757543 -0.001543802 9 6 -0.000366412 0.000183047 0.000316308 10 6 -0.000178353 0.000453813 0.000352420 11 6 0.000095063 0.000321152 0.000052295 12 14 0.009324046 -0.015313715 -0.001737233 13 6 -0.000380307 0.000930127 -0.000010620 14 6 0.000679954 -0.000002741 0.000429728 15 6 -0.001853936 -0.001011916 -0.000920943 16 6 -0.000032040 -0.000037052 -0.000088427 17 1 0.000941916 0.000134680 0.001497305 18 1 -0.000032938 0.000008602 -0.000032801 19 1 -0.000000629 -0.000052270 -0.000032880 20 1 -0.000489130 -0.000395864 0.000572153 21 1 0.006542879 0.007723704 0.002774963 22 1 -0.000099558 -0.000200701 -0.000102238 23 1 0.000294123 0.000306821 -0.000454156 24 1 0.000047886 0.000096028 0.000014337 25 1 -0.000032583 -0.000122541 -0.000128725 26 1 0.000148984 0.000051673 -0.000109279 27 1 -0.000359507 -0.000953007 0.000047448 28 1 0.000113648 -0.000047123 0.000046981 29 1 -0.000472370 0.000135293 -0.000129710 30 1 -0.000142310 0.000027778 0.000102014 31 1 0.000036613 -0.000021536 -0.000238410 32 1 0.000818526 0.000110226 0.000452822 33 1 -0.000004346 -0.000174558 -0.000177361 34 1 0.000312005 -0.000359566 0.000028478 35 1 -0.000420410 0.000100414 0.000172917 36 1 -0.000438035 0.000663693 -0.000537807 37 1 0.000174378 -0.000960241 -0.000290786 38 1 0.000095427 0.000556305 -0.000142742 39 1 -0.000163200 -0.000270504 0.000210430 40 1 0.000014767 0.000003558 -0.000003944 41 1 -0.000003164 0.000000143 0.000006334 42 1 -0.000000700 -0.000019805 0.000012173 ------------------------------------------------------------------- Cartesian Forces: Max 0.021221995 RMS 0.003719008 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000375( 1) 3 N 2 -0.000169( 2) 1 0.002070( 42) 4 C 3 -0.000660( 3) 2 -0.000089( 43) 1 -0.001172( 82) 0 5 C 4 -0.000783( 4) 3 -0.000456( 44) 2 -0.000323( 83) 0 6 C 1 0.001129( 5) 2 0.001724( 45) 3 -0.001379( 84) 0 7 C 6 0.001903( 6) 1 0.007267( 46) 2 0.000063( 85) 0 8 Si 7 -0.001932( 7) 6 0.014273( 47) 1 0.010358( 86) 0 9 C 8 0.000162( 8) 7 0.001002( 48) 6 -0.001964( 87) 0 10 C 8 -0.000207( 9) 7 -0.001855( 49) 6 -0.002793( 88) 0 11 C 8 -0.000575( 10) 7 -0.001514( 50) 6 0.000434( 89) 0 12 Si 7 0.003147( 11) 6 0.021713( 51) 1 -0.058205( 90) 0 13 C 12 -0.000206( 12) 7 -0.004057( 52) 6 -0.000725( 91) 0 14 C 12 0.000114( 13) 7 0.000058( 53) 6 0.001810( 92) 0 15 C 12 0.000920( 14) 7 0.008311( 54) 6 -0.003700( 93) 0 16 C 3 -0.000074( 15) 2 -0.000037( 55) 1 0.000121( 94) 0 17 H 1 -0.001533( 16) 2 -0.001778( 56) 3 0.000249( 95) 0 18 H 2 0.000011( 17) 1 -0.000091( 57) 6 -0.000015( 96) 0 19 H 4 -0.000018( 18) 3 0.000054( 58) 2 0.000095( 97) 0 20 H 5 -0.000677( 19) 4 -0.000629( 59) 3 0.000726( 98) 0 21 H 7 0.002828( 20) 6 -0.008254( 60) 1 0.018776( 99) 0 22 H 9 -0.000050( 21) 8 -0.000496( 61) 7 -0.000019( 100) 0 23 H 9 -0.000333( 22) 8 0.000862( 62) 7 0.000580( 101) 0 24 H 9 0.000051( 23) 8 0.000191( 63) 7 -0.000043( 102) 0 25 H 10 -0.000029( 24) 8 0.000248( 64) 7 0.000256( 103) 0 26 H 10 -0.000060( 25) 8 0.000259( 65) 7 0.000251( 104) 0 27 H 10 0.000819( 26) 8 -0.001142( 66) 7 0.000447( 105) 0 28 H 11 0.000070( 27) 8 0.000178( 67) 7 0.000136( 106) 0 29 H 11 0.000171( 28) 8 -0.000976( 68) 7 -0.000118( 107) 0 30 H 11 0.000058( 29) 8 -0.000248( 69) 7 0.000219( 108) 0 31 H 13 0.000046( 30) 12 0.000482( 70) 7 0.000081( 109) 0 32 H 13 0.000545( 31) 12 -0.001265( 71) 7 -0.000863( 110) 0 33 H 13 -0.000020( 32) 12 0.000504( 72) 7 -0.000066( 111) 0 34 H 14 -0.000096( 33) 12 -0.000928( 73) 7 0.000233( 112) 0 35 H 14 -0.000011( 34) 12 0.000921( 74) 7 -0.000239( 113) 0 36 H 14 -0.000281( 35) 12 0.001875( 75) 7 0.000181( 114) 0 37 H 15 -0.000501( 36) 12 0.001811( 76) 7 -0.000141( 115) 0 38 H 15 -0.000224( 37) 12 -0.001026( 77) 7 0.000382( 116) 0 39 H 15 0.000196( 38) 12 0.000636( 78) 7 -0.000193( 117) 0 40 H 16 0.000006( 39) 3 -0.000013( 79) 2 -0.000025( 118) 0 41 H 16 0.000000( 40) 3 0.000014( 80) 2 -0.000004( 119) 0 42 H 16 0.000008( 41) 3 0.000020( 81) 2 0.000037( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.058205153 RMS 0.006345141 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 3 out of a maximum of 130 on scan point 18 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 2 3 Maximum step size ( 0.071) exceeded in linear search. -- Step size scaled by 0.500 Quartic linear search produced a step of 1.00000. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57566 0.00037 0.00013 0.00000 0.00013 2.57579 r2 2.53995 -0.00017 -0.00023 0.00000 -0.00023 2.53972 r3 2.53875 -0.00066 -0.00025 0.00000 -0.00025 2.53850 r4 2.57732 -0.00078 -0.00001 0.00000 -0.00001 2.57731 r5 2.65755 0.00113 -0.00008 0.00000 -0.00008 2.65747 r6 2.87356 0.00190 0.00274 0.00000 0.00274 2.87630 r7 3.65504 -0.00193 0.00103 0.00000 0.00103 3.65608 r8 3.57794 0.00016 0.00075 0.00000 0.00075 3.57869 r9 3.55867 -0.00021 0.00015 0.00000 0.00015 3.55882 r10 3.55942 -0.00057 -0.00058 0.00000 -0.00058 3.55883 r11 3.70387 0.00315 0.00083 0.00000 0.00083 3.70470 r12 3.55008 -0.00021 -0.00005 0.00000 -0.00005 3.55003 r13 3.57700 0.00011 0.00105 0.00000 0.00105 3.57806 r14 3.55999 0.00092 0.00046 0.00000 0.00046 3.56045 r15 2.82576 -0.00007 0.00007 0.00000 0.00007 2.82582 r16 2.01453 -0.00153 -0.00038 0.00000 -0.00038 2.01415 r17 2.01959 0.00001 -0.00002 0.00000 -0.00002 2.01957 r18 2.02106 -0.00002 0.00000 0.00000 0.00000 2.02106 r19 2.01045 -0.00068 -0.00003 0.00000 -0.00003 2.01043 r20 2.08254 0.00283 0.00112 0.00000 0.00112 2.08366 r21 2.05703 -0.00005 -0.00007 0.00000 -0.00007 2.05696 r22 2.05010 -0.00033 -0.00005 0.00000 -0.00005 2.05004 r23 2.05762 0.00005 0.00002 0.00000 0.00002 2.05764 r24 2.05656 -0.00003 -0.00002 0.00000 -0.00002 2.05654 r25 2.05695 -0.00006 0.00003 0.00000 0.00003 2.05698 r26 2.04647 0.00082 -0.00020 0.00000 -0.00020 2.04626 r27 2.05660 0.00007 0.00001 0.00000 0.00001 2.05660 r28 2.05583 0.00017 0.00013 0.00000 0.00013 2.05595 r29 2.05521 0.00006 -0.00011 0.00000 -0.00011 2.05510 r30 2.05831 0.00005 0.00004 0.00000 0.00004 2.05835 r31 2.05124 0.00055 0.00019 0.00000 0.00019 2.05143 r32 2.05118 -0.00002 -0.00026 0.00000 -0.00026 2.05092 r33 2.05623 -0.00010 -0.00011 0.00000 -0.00011 2.05612 r34 2.05652 -0.00001 0.00004 0.00000 0.00004 2.05656 r35 2.05451 -0.00028 0.00039 0.00000 0.00039 2.05490 r36 2.05101 -0.00050 -0.00122 0.00000 -0.00122 2.04979 r37 2.05691 -0.00022 0.00045 0.00000 0.00045 2.05735 r38 2.05660 0.00020 0.00014 0.00000 0.00014 2.05674 r39 2.03990 0.00001 -0.00002 0.00000 -0.00002 2.03988 r40 2.03882 0.00000 0.00001 0.00000 0.00001 2.03883 r41 2.03666 0.00001 -0.00002 0.00000 -0.00002 2.03663 a1 2.11970 0.00207 0.00036 0.00000 0.00036 2.12006 a2 2.08206 -0.00009 -0.00018 0.00000 -0.00018 2.08189 a3 2.12087 -0.00046 -0.00029 0.00000 -0.00029 2.12059 a4 2.11624 0.00172 0.00022 0.00000 0.00022 2.11646 a5 2.12680 0.00727 0.00470 0.00000 0.00470 2.13150 a6 2.05783 0.01427 -0.00119 0.00000 -0.00119 2.05664 a7 1.91543 0.00100 0.00016 0.00000 0.00016 1.91559 a8 1.90351 -0.00185 0.00190 0.00000 0.00190 1.90541 a9 1.94196 -0.00151 -0.00029 0.00000 -0.00029 1.94167 a10 1.94691 0.02171 0.01028 0.00000 0.01028 1.95719 a11 1.95900 -0.00406 0.00191 0.00000 0.00191 1.96091 a12 1.90945 0.00006 -0.00525 0.00000 -0.00525 1.90420 a13 1.90365 0.00831 0.00274 0.00000 0.00274 1.90638 a14 2.11061 -0.00004 0.00018 0.00000 0.00018 2.11079 a15 2.05806 -0.00178 -0.00192 0.00000 -0.00192 2.05614 a16 2.12398 -0.00009 -0.00027 0.00000 -0.00027 2.12371 a17 2.03764 0.00005 0.00017 0.00000 0.00017 2.03781 a18 2.05668 -0.00063 -0.00055 0.00000 -0.00055 2.05613 a19 1.81771 -0.00825 -0.00577 0.00000 -0.00577 1.81194 a20 1.89216 -0.00050 -0.00046 0.00000 -0.00046 1.89170 a21 2.02562 0.00086 0.00097 0.00000 0.00097 2.02659 a22 1.93516 0.00019 0.00011 0.00000 0.00011 1.93526 a23 1.89438 0.00025 -0.00086 0.00000 -0.00086 1.89352 a24 1.96068 0.00026 0.00067 0.00000 0.00067 1.96135 a25 1.98506 -0.00114 0.00031 0.00000 0.00031 1.98537 a26 1.91870 0.00018 0.00013 0.00000 0.00013 1.91883 a27 1.94653 -0.00098 -0.00130 0.00000 -0.00130 1.94523 a28 1.98305 -0.00025 0.00056 0.00000 0.00056 1.98361 a29 1.87892 0.00048 -0.00087 0.00000 -0.00087 1.87806 a30 1.97953 -0.00126 -0.00111 0.00000 -0.00111 1.97842 a31 1.97249 0.00050 0.00155 0.00000 0.00155 1.97404 a32 1.89834 -0.00093 0.00189 0.00000 0.00189 1.90022 a33 1.96717 0.00092 -0.00187 0.00000 -0.00187 1.96530 a34 1.98654 0.00188 0.00231 0.00000 0.00231 1.98886 a35 1.98736 0.00181 0.00609 0.00000 0.00609 1.99345 a36 1.93552 -0.00103 -0.00352 0.00000 -0.00352 1.93200 a37 1.91420 0.00064 -0.00181 0.00000 -0.00181 1.91239 a38 1.90367 -0.00001 -0.00003 0.00000 -0.00003 1.90363 a39 1.90220 0.00001 0.00001 0.00000 0.00001 1.90221 a40 1.89910 0.00002 -0.00008 0.00000 -0.00008 1.89903 d1 -0.00571 -0.00117 0.00000 0.00000 0.00000 -0.00571 d2 0.01129 -0.00032 0.00067 0.00000 0.00067 0.01196 d3 -0.02754 -0.00138 -0.00044 0.00000 -0.00044 -0.02798 d4 3.06948 0.00006 0.00411 0.00000 0.00411 3.07359 d6 5.43384 -0.00196 -0.01323 0.00000 -0.01323 5.42062 d7 3.43500 -0.00279 -0.01108 0.00000 -0.01108 3.42392 d8 1.29737 0.00043 -0.01223 0.00000 -0.01223 1.28514 d10 3.42824 -0.00072 0.00535 0.00000 0.00535 3.43359 d11 1.35439 0.00181 0.00755 0.00000 0.00755 1.36194 d12 5.51806 -0.00370 0.00372 0.00000 0.00372 5.52178 d13 3.12577 0.00012 0.00046 0.00000 0.00046 3.12623 d14 3.14725 0.00025 -0.00245 0.00000 -0.00245 3.14480 d15 3.12317 -0.00002 -0.00004 0.00000 -0.00004 3.12312 d16 3.16048 0.00010 0.00011 0.00000 0.00011 3.16059 d17 3.16616 0.00073 -0.00119 0.00000 -0.00119 3.16497 d18 7.44576 0.01878 0.04815 0.00000 0.04815 7.49391 d19 3.38176 -0.00002 0.00691 0.00000 0.00691 3.38867 d20 1.28762 0.00058 0.00695 0.00000 0.00695 1.29458 d21 5.42284 -0.00004 0.00657 0.00000 0.00657 5.42941 d22 2.76406 0.00026 -0.00314 0.00000 -0.00314 2.76093 d23 0.70653 0.00025 -0.00263 0.00000 -0.00263 0.70390 d24 4.84397 0.00045 -0.00338 0.00000 -0.00338 4.84059 d25 3.08935 0.00014 0.00297 0.00000 0.00297 3.09232 d26 1.01862 -0.00012 0.00360 0.00000 0.00360 1.02222 d27 5.18327 0.00022 0.00394 0.00000 0.00394 5.18721 d28 3.10862 0.00008 0.00002 0.00000 0.00002 3.10864 d29 1.04561 -0.00086 0.00135 0.00000 0.00135 1.04695 d30 5.17005 -0.00007 0.00053 0.00000 0.00053 5.17058 d31 2.67444 0.00023 0.00180 0.00000 0.00180 2.67624 d32 0.61171 -0.00024 0.00129 0.00000 0.00129 0.61300 d33 4.73995 0.00018 0.00458 0.00000 0.00458 4.74453 d34 1.10071 -0.00014 -0.00922 0.00000 -0.00922 1.09149 d35 -1.02426 0.00038 -0.01054 0.00000 -0.01054 -1.03481 d36 3.19865 -0.00019 -0.00551 0.00000 -0.00551 3.19314 d37 -1.86583 -0.00003 -0.00567 0.00000 -0.00567 -1.87150 d38 2.30900 0.00000 -0.00581 0.00000 -0.00581 2.30319 d39 0.22679 0.00004 -0.00591 0.00000 -0.00591 0.22088 d5 9.38219 0.01036 0.03597 0.00000 0.03597 9.41815 d9 5.75959 -0.05821 0.00000 0.00000 0.00000 5.75959 Item Value Threshold Converged? Maximum Force 0.021713 0.002500 NO RMS Force 0.003483 0.001667 NO Maximum Displacement 0.048148 0.010000 NO RMS Displacement 0.006482 0.006667 YES Predicted change in Energy=-1.389386D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.363048( 1) 3 3 N 2 1.343960( 2) 1 121.471( 42) 4 4 C 3 1.343315( 3) 2 119.283( 43) 1 -0.327( 82) 0 5 5 C 4 1.363856( 4) 3 121.501( 44) 2 0.685( 83) 0 6 6 C 1 1.406275( 5) 2 121.264( 45) 3 -1.603( 84) 0 7 7 C 6 1.522073( 6) 1 122.126( 46) 2 176.104( 85) 0 8 8 Si 7 1.934712( 7) 6 117.837( 47) 1 539.620( 86) 0 9 9 C 8 1.893764( 8) 7 109.755( 48) 6 310.579( 87) 0 10 10 C 8 1.883246( 9) 7 109.172( 49) 6 196.176( 88) 0 11 11 C 8 1.883253( 10) 7 111.250( 50) 6 73.633( 89) 0 12 12 Si 7 1.960443( 11) 6 112.138( 51) 1 330.000( 90) 0 13 13 C 12 1.878595( 12) 7 112.352( 52) 6 196.730( 91) 0 14 14 C 12 1.893426( 13) 7 109.103( 53) 6 78.034( 92) 0 15 15 C 12 1.884109( 14) 7 109.228( 54) 6 316.375( 93) 0 16 16 C 3 1.495361( 15) 2 120.939( 55) 1 179.120( 94) 0 17 17 H 1 1.065843( 16) 2 117.808( 56) 3 180.184( 95) 0 18 18 H 2 1.068713( 17) 1 121.680( 57) 6 178.942( 96) 0 19 19 H 4 1.069500( 18) 3 116.758( 58) 2 181.088( 97) 0 20 20 H 5 1.063873( 19) 4 117.808( 59) 3 181.339( 98) 0 21 21 H 7 1.102626( 20) 6 103.817( 60) 1 429.369( 99) 0 22 22 H 9 1.088499( 21) 8 108.387( 61) 7 194.157(100) 0 23 23 H 9 1.084836( 22) 8 116.115( 62) 7 74.174(101) 0 24 24 H 9 1.088857( 23) 8 110.882( 63) 7 311.082(102) 0 25 25 H 10 1.088274( 24) 8 108.491( 64) 7 158.189(103) 0 26 26 H 10 1.088506( 25) 8 112.377( 65) 7 40.331(104) 0 27 27 H 10 1.082834( 26) 8 113.754( 66) 7 277.346(105) 0 28 28 H 11 1.088308( 27) 8 109.941( 67) 7 177.177(106) 0 29 29 H 11 1.087964( 28) 8 111.454( 68) 7 58.569(107) 0 30 30 H 11 1.087513( 29) 8 113.652( 69) 7 297.205(108) 0 31 31 H 13 1.089234( 30) 12 107.605( 70) 7 178.112(109) 0 32 32 H 13 1.085571( 31) 12 113.355( 71) 7 59.986(110) 0 33 33 H 13 1.085303( 32) 12 113.104( 72) 7 296.252(111) 0 34 34 H 14 1.088052( 33) 12 108.875( 73) 7 153.338(112) 0 35 35 H 14 1.088287( 34) 12 112.604( 74) 7 35.122(113) 0 36 36 H 14 1.087408( 35) 12 113.953( 75) 7 271.841(114) 0 37 37 H 15 1.084701( 36) 12 114.216( 76) 7 62.538(115) 0 38 38 H 15 1.088704( 37) 12 110.695( 77) 7 -59.290(116) 0 39 39 H 15 1.088381( 38) 12 109.572( 78) 7 182.953(117) 0 40 40 H 16 1.079458( 39) 3 109.070( 79) 2 -107.229(118) 0 41 41 H 16 1.078904( 40) 3 108.989( 80) 2 131.963(119) 0 42 42 H 16 1.077739( 41) 3 108.806( 81) 2 12.656(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.363048 3 7 0 1.146275 0.000000 2.064677 4 6 0 2.318346 -0.006688 1.408401 5 6 0 2.372071 0.000424 0.045622 6 6 0 1.201587 0.033625 -0.729841 7 6 0 1.228462 -0.053250 -2.249194 8 14 0 2.950806 0.016094 -3.127737 9 6 0 3.948061 1.483904 -2.466409 10 6 0 2.697822 0.389162 -4.956243 11 6 0 3.898567 -1.595279 -2.899991 12 14 0 -0.270384 -1.100790 -2.955917 13 6 0 0.009583 -1.638867 -4.733896 14 6 0 -1.835590 -0.035558 -2.934215 15 6 0 -0.490353 -2.652655 -1.910357 16 6 0 1.132483 0.019699 3.559845 17 1 0 -0.942749 0.003026 -0.497228 18 1 0 -0.909429 -0.008646 1.924307 19 1 0 3.204905 -0.024557 2.006334 20 1 0 3.331417 -0.027483 -0.413400 21 1 0 0.793373 0.905909 -2.575529 22 1 0 4.788993 1.657008 -3.135511 23 1 0 4.361413 1.370172 -1.469878 24 1 0 3.349543 2.393499 -2.471285 25 1 0 3.621723 0.803574 -5.355002 26 1 0 1.921162 1.133188 -5.123788 27 1 0 2.456480 -0.483524 -5.550133 28 1 0 4.840630 -1.551754 -3.443166 29 1 0 3.341625 -2.443408 -3.292623 30 1 0 4.137473 -1.818063 -1.862698 31 1 0 -0.847805 -2.239270 -5.035279 32 1 0 0.891909 -2.258132 -4.862254 33 1 0 0.075524 -0.805282 -5.425756 34 1 0 -2.511409 -0.387102 -3.711094 35 1 0 -1.631437 1.012225 -3.145971 36 1 0 -2.390584 -0.085356 -2.000428 37 1 0 -0.743168 -2.458465 -0.873558 38 1 0 0.415031 -3.257120 -1.923733 39 1 0 -1.287264 -3.264410 -2.329002 40 1 0 1.439198 0.996283 3.902539 41 1 0 1.805266 -0.739565 3.927154 42 1 0 0.132144 -0.191354 3.900873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363048 0.000000 3 N 2.361533 1.343960 0.000000 4 C 2.712631 2.318799 1.343315 0.000000 5 C 2.372510 2.713361 2.362024 1.363856 0.000000 6 C 1.406275 2.413529 2.795268 2.412645 1.404449 7 C 2.563363 3.815789 4.314983 3.816807 2.564548 8 Si 4.300029 5.373515 5.497068 4.580074 3.225739 9 C 4.885932 5.696832 5.530165 4.460044 3.315835 10 C 5.656327 6.882087 7.200838 6.388223 5.027513 11 C 5.114068 5.993099 5.896436 4.856229 3.681453 12 Si 3.165800 4.465232 5.331512 5.190940 4.147828 13 C 5.009565 6.313374 7.085093 6.761820 5.577851 14 C 3.461253 4.673020 5.820799 6.009520 5.156078 15 C 3.305524 4.241722 5.051339 5.089606 4.365565 16 C 3.735693 2.471604 1.495361 2.456762 3.726488 17 H 1.065843 2.085524 3.305660 3.777070 3.358977 18 H 2.128401 1.068713 2.060508 3.268745 3.781240 19 H 3.781190 3.268920 2.059603 1.069500 2.130405 20 H 3.357081 3.775561 3.304008 2.084635 1.063873 21 H 2.843143 4.118555 4.740963 4.362348 3.191023 22 H 5.959158 6.776220 6.561786 5.433150 4.324973 23 H 4.802066 5.378175 4.970671 3.788715 2.851392 24 H 4.801617 5.625867 5.581952 4.677203 3.607919 25 H 6.514496 7.674295 7.862902 6.935340 5.601199 26 H 5.588218 6.859593 7.318374 6.642783 5.311240 27 H 6.088683 7.352561 7.741819 6.976220 5.617278 28 H 6.139628 6.995665 6.811207 5.682151 4.546942 29 H 5.289430 6.229925 6.284145 5.392989 4.249263 30 H 4.888116 5.552429 5.260884 4.158171 3.172574 31 H 5.575584 6.831668 7.707144 7.518640 6.418675 32 H 5.434719 6.681994 7.290147 6.813578 5.601715 33 H 5.485710 6.836815 7.609308 7.236968 5.988261 34 H 4.497693 5.674852 6.847484 7.048439 6.173449 35 H 3.685556 4.900759 5.990921 6.114023 5.219012 36 H 3.118315 4.127365 5.389038 5.813804 5.184261 37 H 2.712832 3.405695 4.271683 4.537777 4.073788 38 H 3.805500 4.645859 5.201054 5.029019 4.280182 39 H 4.211612 5.093589 5.990234 6.130364 5.448735 40 H 4.277112 3.084297 2.110953 2.828352 4.091185 41 H 4.385029 3.221892 2.109513 2.672915 3.991884 42 H 3.907799 2.548458 2.106346 3.320542 4.462848 6 7 8 9 10 6 C 0.000000 7 C 1.522073 0.000000 8 Si 2.968161 1.934712 0.000000 9 C 3.558384 3.131492 1.893764 0.000000 10 C 4.497511 3.111729 1.883246 2.993465 0.000000 11 C 3.825779 3.151325 1.883253 3.109954 3.099672 12 Si 2.899830 1.960443 3.413651 4.971473 3.877049 13 C 4.500062 3.189606 3.737570 5.514055 3.374754 14 C 3.753465 3.139743 4.790585 5.998186 4.982049 15 C 3.387091 3.134653 4.521705 6.092606 5.356728 16 C 4.290265 5.810290 6.930373 6.810809 8.666634 17 H 2.157133 2.790468 4.698884 5.476376 5.769373 18 H 3.391559 4.689422 6.358079 6.715750 7.778976 19 H 3.391654 4.692192 5.140516 4.778407 6.993266 20 H 2.154077 2.791635 2.741239 2.622859 4.605699 21 H 2.081846 1.102626 2.398171 3.209057 3.092209 22 H 4.614337 4.048200 2.464061 1.088499 3.048852 23 H 3.509774 3.528292 2.563559 1.084836 3.985556 24 H 3.635292 3.245750 2.498395 1.088857 3.258394 25 H 5.276552 4.013464 2.455803 2.985518 1.088274 26 H 4.586240 3.186025 2.508442 3.360503 1.088506 27 H 5.007736 3.548149 2.522296 3.950309 1.082834 28 H 4.808138 4.088868 2.475698 3.311489 3.263156 29 H 4.157320 3.356644 2.495812 4.058839 3.347471 30 H 3.651239 3.424367 2.524408 3.362043 4.063798 31 H 5.282316 4.105099 4.811946 6.592530 4.414337 32 H 4.735493 3.435528 3.524161 5.392864 3.205982 33 H 4.901367 3.461988 3.771312 5.384668 2.919518 34 H 4.780296 4.029299 5.508054 6.839201 5.411938 35 H 3.849853 3.180955 4.689303 5.640487 4.733685 36 H 3.812117 3.627728 5.459996 6.546612 5.903717 37 H 3.164371 3.400700 4.984998 6.331436 6.051257 38 H 3.587904 3.321502 4.312042 5.937517 5.263328 39 H 4.430433 4.080049 5.418571 7.069229 6.010981 40 H 4.737311 6.244178 7.257445 6.862629 8.968319 41 H 4.759186 6.241074 7.187125 7.100214 8.999190 42 H 4.757923 6.248545 7.575569 7.609862 9.239492 11 12 13 14 15 11 C 0.000000 12 Si 4.198548 0.000000 13 C 4.299920 1.878595 0.000000 14 C 5.942598 1.893426 3.035476 0.000000 15 C 4.621693 1.884109 3.041393 3.115629 0.000000 16 C 7.210330 6.758601 8.532168 7.140401 6.300650 17 H 5.636150 2.777703 4.642424 2.595680 3.042078 18 H 6.993431 5.041600 6.916203 4.946082 4.676650 19 H 5.198111 6.153035 7.631957 7.058026 5.991853 20 H 2.993790 4.537549 5.683117 5.749134 4.872201 21 H 4.000432 2.302850 3.427646 2.815397 3.841066 22 H 3.380192 5.764981 6.021660 6.840351 6.924284 23 H 3.324657 5.455961 6.216635 6.520982 6.317974 24 H 4.049144 5.054582 5.703922 5.744583 6.365778 25 H 3.443577 4.952850 4.404413 6.028817 6.381245 26 H 4.037318 3.806993 3.389755 4.502597 5.520340 27 H 3.215411 3.814022 2.826370 5.046342 5.161098 28 H 1.088308 5.153954 5.001259 6.865115 5.655163 29 H 1.087964 3.868153 3.718476 5.720993 4.079033 30 H 1.087513 4.597696 5.031438 6.324789 4.702722 31 H 5.244257 2.439938 1.089234 3.201021 3.172349 32 H 3.651007 2.514853 1.085571 4.012034 3.283290 33 H 4.649650 2.511391 1.085303 3.233050 4.011363 34 H 6.573080 2.470190 2.994735 1.088052 3.529880 35 H 6.118867 2.520599 3.498962 1.088287 4.032389 36 H 6.530123 2.537580 3.955508 1.087408 3.195312 37 H 5.137823 2.530419 4.017534 3.363060 1.084701 38 H 3.981183 2.486957 3.268049 4.057687 1.088704 39 H 5.477670 2.471501 3.179263 3.330530 1.088381 40 H 7.683691 7.372842 9.141981 7.650499 7.129354 41 H 7.191945 7.198297 8.890838 7.799349 6.557921 42 H 7.899918 6.928540 8.756115 7.114399 6.341601 16 17 18 19 20 16 C 0.000000 17 H 4.557051 0.000000 18 H 2.616332 2.421792 0.000000 19 H 2.590423 4.844752 4.115182 0.000000 20 H 4.541389 4.275097 4.842520 2.423041 0.000000 21 H 6.208316 2.854584 4.897394 5.260677 3.462325 22 H 7.802477 6.522964 7.800524 5.636982 3.517376 23 H 6.127633 5.563207 6.418988 3.920055 2.032358 24 H 6.850169 5.294812 6.574981 5.090873 3.177480 25 H 9.288988 6.713662 8.612745 7.419489 5.019399 26 H 8.790185 5.557365 7.680603 7.336689 5.052102 27 H 9.219431 6.109283 8.211096 7.607298 5.230632 28 H 8.078489 6.674081 8.015866 5.891093 3.712224 29 H 7.609437 5.670550 7.156527 5.826532 3.758553 30 H 6.466167 5.566824 6.564039 4.365290 2.440567 31 H 9.104979 5.062688 7.308578 8.421029 6.612085 32 H 8.728009 5.247118 7.373087 7.583951 5.542499 33 H 9.085086 5.097119 7.458430 8.101760 6.027398 34 H 8.143095 3.597475 5.870887 8.093001 6.718834 35 H 7.320679 2.916952 5.222182 7.142224 5.760023 36 H 6.583287 2.088934 4.195622 6.882393 5.938291 37 H 5.414280 2.498078 3.722540 5.459393 4.766935 38 H 6.428212 3.808810 5.207128 5.803299 4.606188 39 H 7.163733 3.761678 5.369674 7.033588 5.956462 40 H 1.079458 5.100803 3.230996 2.784857 4.822439 41 H 1.078904 5.261007 3.451841 2.481889 4.655814 42 H 1.077739 4.531719 2.241667 3.613718 5.373561 21 22 23 24 25 21 H 0.000000 22 H 4.103988 0.000000 23 H 3.764162 1.743397 0.000000 24 H 2.959358 1.748037 1.753253 0.000000 25 H 3.966801 2.648964 3.995292 3.304205 0.000000 26 H 2.795923 3.528751 4.400232 3.265644 1.747574 27 H 3.680315 3.981569 4.869644 4.307450 1.747137 28 H 4.813855 3.223891 3.558253 4.328154 3.269316 29 H 4.269162 4.351203 4.348075 4.906152 3.856780 30 H 4.371632 3.757746 3.220139 4.327640 4.397178 31 H 4.316942 7.110809 7.271596 6.756801 5.416439 32 H 3.905122 5.787679 6.058899 5.778787 4.131432 33 H 3.401070 5.790068 6.224983 5.447963 3.894734 34 H 3.725986 7.602997 7.439540 6.604517 6.460299 35 H 2.493273 6.452735 6.233111 5.212801 5.702548 36 H 3.383921 7.474662 6.927446 6.270206 6.941988 37 H 4.071447 7.256608 6.408651 6.545577 7.055248 38 H 4.230696 6.689440 6.098503 6.390671 6.208520 39 H 4.667054 7.860771 7.356969 7.316568 7.057147 40 H 6.510808 7.822521 6.127153 6.799063 9.513287 41 H 6.783539 8.032897 6.333470 7.289781 9.583279 42 H 6.601894 8.637905 7.012136 7.591938 9.941744 26 27 28 29 30 26 H 0.000000 27 H 1.755588 0.000000 28 H 4.307748 3.356277 0.000000 29 H 4.261797 3.117848 1.750635 0.000000 30 H 4.925101 4.266604 1.750208 1.751889 0.000000 31 H 4.364457 3.777039 5.946915 4.542010 5.924161 32 H 3.553704 2.463797 4.255018 2.915336 4.441248 33 H 2.693553 2.405816 5.214798 4.230972 5.497321 34 H 4.894351 5.298234 7.448535 6.217839 7.047826 35 H 4.067844 4.972758 6.967781 6.057578 6.552682 36 H 5.461811 6.021044 7.518129 6.331540 6.755499 37 H 6.169528 6.000708 6.213196 4.747383 5.020874 38 H 5.637693 5.001112 4.980248 3.331808 3.991389 39 H 6.119125 5.667860 6.459538 4.798877 5.633571 40 H 9.040222 9.621731 8.486555 8.198845 6.959827 41 H 9.243386 9.503084 8.012160 7.575531 6.334409 42 H 9.295133 9.737013 8.829237 8.192613 7.204692 31 32 33 34 35 31 H 0.000000 32 H 1.748399 0.000000 33 H 1.749666 1.759201 0.000000 34 H 2.819852 4.050740 3.131639 0.000000 35 H 3.841326 4.473045 3.378531 1.746949 0.000000 36 H 4.028627 4.866802 4.281688 1.741273 1.758765 37 H 4.168802 4.315473 4.911799 3.933044 4.242472 38 H 3.508916 3.140111 4.288465 4.471657 4.889703 39 H 2.927110 3.489807 4.182629 3.418715 4.367551 40 H 9.776696 9.365487 9.598038 8.688410 7.688339 41 H 9.466420 8.966268 9.511743 8.780704 8.056600 42 H 9.220037 9.035553 9.346985 8.060319 7.363208 36 37 38 39 40 36 H 0.000000 37 H 3.100881 0.000000 38 H 4.235262 1.755603 0.000000 39 H 3.381075 1.750401 1.749887 0.000000 40 H 7.119143 6.285628 7.286001 8.026158 0.000000 41 H 7.291733 5.700525 6.519488 7.421461 1.774198 42 H 6.418781 5.357346 6.588246 7.090116 1.766034 41 42 41 H 0.000000 42 H 1.760841 0.000000 Interatomic angles: C1-C2-N3=121.4706 C2-N3-C4=119.2833 N3-C4-C5=121.5006 C2-C1-C6=121.2644 C1-C6-C7=122.1261 C6-C7-Si8=117.8369 C7-Si8-C9=109.7551 C7-Si8-C10=109.1722 C9-Si8-C10=104.8484 C7-Si8-C11=111.2498 C9-Si8-C11=110.8507 C10-Si8-C11=110.7641 C6-C7-Si12=112.1385 Si8-C7-Si12=122.417 C7-Si12-C13=112.3517 C7-Si12-C14=109.1029 C13-Si12-C14=107.1687 C7-Si12-C15=109.2278 C13-Si12-C15=107.8603 C14-Si12-C15=111.1318 C2-N3-C16=120.9391 C4-N3-C16=119.7753 C2-C1-H17=117.8081 C6-C1-H17=120.9029 C1-C2-H18=121.6799 N3-C2-H18=116.8474 N3-C4-H19=116.7579 C5-C4-H19=121.7402 C4-C5-H20=117.8078 C6-C7-H21=103.8166 Si8-C7-H21=100.7024 Si12-C7-H21= 93.2353 Si8-C9-H22=108.3867 Si8-C9-H23=116.1153 H22-C9-H23=106.6767 Si8-C9-H24=110.8823 H22-C9-H24=106.8015 H23-C9-H24=107.5257 Si8-C10-H25=108.491 Si8-C10-H26=112.3772 H25-C10-H26=106.8014 Si8-C10-H27=113.7536 H25-C10-H27=107.1664 H26-C10-H27=107.9043 Si8-C11-H28=109.9411 Si8-C11-H29=111.4535 H28-C11-H29=107.1084 Si8-C11-H30=113.6523 H28-C11-H30=107.1027 H29-C11-H30=107.2764 Si12-C13-H31=107.6046 Si12-C13-H32=113.355 H31-C13-H32=107.0147 Si12-C13-H33=113.1039 H31-C13-H33=107.1461 H32-C13-H33=108.2633 Si12-C14-H34=108.8748 Si12-C14-H35=112.6036 H34-C14-H35=106.7776 Si12-C14-H36=113.953 H34-C14-H36=106.3397 H35-C14-H36=107.8739 Si12-C15-H37=114.2163 Si12-C15-H38=110.6953 H37-C15-H38=107.7563 Si12-C15-H39=109.5719 H37-C15-H39=107.3155 H38-C15-H39=106.9842 N3-C16-H40=109.0701 N3-C16-H41=108.9886 H40-C16-H41=110.5732 N3-C16-H42=108.8063 H40-C16-H42=109.9039 H41-C16-H42=109.4666 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.689350 1.045743 -0.550165 2 6 0 3.042623 0.989688 -0.397164 3 7 0 3.655889 -0.131672 0.018391 4 6 0 2.918478 -1.219769 0.295451 5 6 0 1.562241 -1.217063 0.151514 6 6 0 0.880582 -0.079549 -0.310958 7 6 0 -0.638074 -0.016629 -0.391142 8 14 0 -1.628947 -1.642846 -0.049524 9 6 0 -0.905564 -3.060676 -1.075592 10 6 0 -3.390545 -1.438405 -0.683237 11 6 0 -1.624655 -2.072310 1.784103 12 14 0 -1.330178 1.755102 0.083514 13 6 0 -3.166823 1.722741 0.476965 14 6 0 -1.093753 2.926562 -1.385107 15 6 0 -0.423398 2.387117 1.609350 16 6 0 5.143207 -0.185922 0.163471 17 1 0 1.264511 1.963811 -0.885849 18 1 0 3.665150 1.835969 -0.593163 19 1 0 3.445976 -2.083973 0.640019 20 1 0 1.034120 -2.104163 0.408355 21 1 0 -0.839414 0.123846 -1.466090 22 1 0 -1.614574 -3.886555 -1.067935 23 1 0 0.042977 -3.461515 -0.734321 24 1 0 -0.780573 -2.762796 -2.115426 25 1 0 -3.814282 -2.426841 -0.849917 26 1 0 -3.429818 -0.914400 -1.636506 27 1 0 -4.045449 -0.922267 0.007582 28 1 0 -2.228290 -2.960897 1.958612 29 1 0 -2.054471 -1.271016 2.381473 30 1 0 -0.633311 -2.275861 2.182210 31 1 0 -3.460694 2.732350 0.761148 32 1 0 -3.417173 1.072782 1.309637 33 1 0 -3.779408 1.438376 -0.372599 34 1 0 -1.849293 3.708047 -1.337177 35 1 0 -1.219397 2.426492 -2.343497 36 1 0 -0.131042 3.432053 -1.396088 37 1 0 0.642773 2.527202 1.467113 38 1 0 -0.559862 1.706014 2.447654 39 1 0 -0.839163 3.347311 1.908916 40 1 0 5.553824 -0.785195 -0.634962 41 1 0 5.386918 -0.614570 1.123107 42 1 0 5.534483 0.816757 0.108174 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5400205 0.3092450 0.2282887 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1417.1174938675 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65479144 A.U. after 12 cycles Convg = 0.6934D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000462883 0.011498226 -0.000239399 2 6 0.000219743 0.000175446 0.000210412 3 7 -0.000259115 0.000039650 0.000127086 4 6 -0.000018689 0.000310586 -0.000209303 5 6 -0.000087496 0.000189462 0.000296560 6 6 0.004221394 -0.021706258 0.000594493 7 6 -0.013674387 0.019887364 -0.001422440 8 14 -0.001364987 -0.002979888 -0.001284088 9 6 -0.000050444 0.000248658 0.000169337 10 6 -0.000063960 0.000457185 0.000235653 11 6 0.000048020 0.000220236 -0.000012493 12 14 0.007968635 -0.011542996 -0.000471387 13 6 -0.000362099 0.000499810 0.000036268 14 6 0.000442938 -0.000188995 0.000652231 15 6 -0.001101004 -0.001104274 -0.001489653 16 6 -0.000063958 -0.000051372 -0.000061332 17 1 0.000587321 0.000088055 0.000716842 18 1 -0.000041074 0.000007174 -0.000050586 19 1 -0.000003282 -0.000070174 -0.000016161 20 1 -0.000845863 -0.000514498 0.000879015 21 1 0.004717733 0.005121990 0.001897048 22 1 -0.000094079 -0.000142572 -0.000090065 23 1 0.000490187 0.000461686 -0.000690986 24 1 0.000022414 0.000103126 0.000000589 25 1 0.000000528 -0.000101566 -0.000070779 26 1 0.000134505 0.000003622 -0.000058838 27 1 -0.000173071 -0.000659522 0.000074867 28 1 0.000082653 -0.000075850 0.000040060 29 1 -0.000348473 0.000072313 -0.000101932 30 1 -0.000190616 0.000090007 0.000155631 31 1 0.000041446 -0.000036471 -0.000178012 32 1 0.000573296 0.000065362 0.000283579 33 1 -0.000094960 -0.000210855 -0.000030407 34 1 0.000205956 -0.000365377 0.000025166 35 1 -0.000197865 -0.000004570 0.000009559 36 1 -0.000142694 0.000450065 -0.000332756 37 1 0.000034822 -0.000498063 0.000104752 38 1 0.000013547 0.000462065 0.000036711 39 1 -0.000189617 -0.000182623 0.000268280 40 1 0.000024335 0.000003364 -0.000019616 41 1 0.000003511 0.000003021 -0.000001745 42 1 -0.000002369 -0.000022545 0.000017841 ------------------------------------------------------------------- Cartesian Forces: Max 0.021706258 RMS 0.003427688 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.001172( 1) 3 N 2 -0.000540( 2) 1 0.003372( 42) 4 C 3 -0.001297( 3) 2 -0.000531( 43) 1 -0.001839( 82) 0 5 C 4 -0.001213( 4) 3 -0.001407( 44) 2 -0.000666( 83) 0 6 C 1 0.001389( 5) 2 0.005511( 45) 3 -0.001708( 84) 0 7 C 6 0.001609( 6) 1 -0.000362( 46) 2 0.000217( 85) 0 8 Si 7 -0.000683( 7) 6 0.012195( 47) 1 0.007768( 86) 0 9 C 8 0.000500( 8) 7 0.003035( 48) 6 -0.003125( 87) 0 10 C 8 -0.000221( 9) 7 -0.000505( 49) 6 -0.001681( 88) 0 11 C 8 -0.000458( 10) 7 -0.001739( 50) 6 0.000232( 89) 0 12 Si 7 0.001656( 11) 6 0.011493( 51) 1 -0.048772( 90) 0 13 C 12 -0.000173( 12) 7 -0.001812( 52) 6 -0.000122( 91) 0 14 C 12 -0.000312( 13) 7 0.000228( 53) 6 0.000228( 92) 0 15 C 12 0.000635( 14) 7 0.006305( 54) 6 -0.002875( 93) 0 16 C 3 -0.000065( 15) 2 -0.000045( 55) 1 0.000140( 94) 0 17 H 1 -0.000854( 16) 2 -0.000725( 56) 3 0.000160( 95) 0 18 H 2 0.000008( 17) 1 -0.000130( 57) 6 -0.000013( 96) 0 19 H 4 -0.000011( 18) 3 0.000023( 58) 2 0.000127( 97) 0 20 H 5 -0.001129( 19) 4 -0.000882( 59) 3 0.000953( 98) 0 21 H 7 0.002033( 20) 6 -0.005553( 60) 1 0.012933( 99) 0 22 H 9 -0.000040( 21) 8 -0.000388( 61) 7 0.000024( 100) 0 23 H 9 -0.000496( 22) 8 0.001354( 62) 7 0.000917( 101) 0 24 H 9 0.000074( 23) 8 0.000145( 63) 7 -0.000053( 102) 0 25 H 10 -0.000012( 24) 8 0.000114( 64) 7 0.000215( 103) 0 26 H 10 -0.000084( 25) 8 0.000160( 65) 7 0.000174( 104) 0 27 H 10 0.000529( 26) 8 -0.000879( 66) 7 0.000146( 105) 0 28 H 11 0.000049( 27) 8 0.000207( 67) 7 0.000079( 106) 0 29 H 11 0.000159( 28) 8 -0.000680( 68) 7 -0.000097( 107) 0 30 H 11 0.000088( 29) 8 -0.000425( 69) 7 0.000253( 108) 0 31 H 13 0.000037( 30) 12 0.000376( 70) 7 0.000016( 109) 0 32 H 13 0.000395( 31) 12 -0.000801( 71) 7 -0.000610( 110) 0 33 H 13 -0.000148( 32) 12 0.000297( 72) 7 -0.000202( 111) 0 34 H 14 -0.000028( 33) 12 -0.000796( 73) 7 0.000312( 112) 0 35 H 14 -0.000043( 34) 12 0.000396( 74) 7 0.000033( 113) 0 36 H 14 -0.000234( 35) 12 0.001039( 75) 7 0.000287( 114) 0 37 H 15 0.000003( 36) 12 0.001041( 76) 7 -0.000091( 115) 0 38 H 15 -0.000246( 37) 12 -0.000605( 77) 7 0.000503( 116) 0 39 H 15 0.000138( 38) 12 0.000601( 78) 7 -0.000372( 117) 0 40 H 16 0.000004( 39) 3 -0.000045( 79) 2 -0.000042( 118) 0 41 H 16 -0.000001( 40) 3 -0.000003( 80) 2 0.000009( 119) 0 42 H 16 0.000012( 41) 3 0.000029( 81) 2 0.000042( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.048771776 RMS 0.005064926 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 4 out of a maximum of 130 on scan point 18 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 3 4 Maximum step size ( 0.071) exceeded in linear search. -- Step size scaled by 0.500 Quartic linear search produced a step of 1.00000. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57579 0.00117 0.00013 0.00000 0.00013 2.57591 r2 2.53972 -0.00054 -0.00023 0.00000 -0.00023 2.53949 r3 2.53850 -0.00130 -0.00025 0.00000 -0.00025 2.53825 r4 2.57731 -0.00121 -0.00001 0.00000 -0.00001 2.57730 r5 2.65747 0.00139 -0.00008 0.00000 -0.00008 2.65740 r6 2.87630 0.00161 0.00274 0.00000 0.00274 2.87904 r7 3.65608 -0.00068 0.00103 0.00000 0.00103 3.65711 r8 3.57869 0.00050 0.00075 0.00000 0.00075 3.57945 r9 3.55882 -0.00022 0.00015 0.00000 0.00015 3.55897 r10 3.55883 -0.00046 -0.00058 0.00000 -0.00058 3.55825 r11 3.70470 0.00166 0.00083 0.00000 0.00083 3.70553 r12 3.55003 -0.00017 -0.00005 0.00000 -0.00005 3.54998 r13 3.57806 -0.00031 0.00105 0.00000 0.00105 3.57911 r14 3.56045 0.00064 0.00046 0.00000 0.00046 3.56091 r15 2.82582 -0.00007 0.00007 0.00000 0.00007 2.82589 r16 2.01415 -0.00085 -0.00038 0.00000 -0.00038 2.01377 r17 2.01957 0.00001 -0.00002 0.00000 -0.00002 2.01956 r18 2.02106 -0.00001 0.00000 0.00000 0.00000 2.02106 r19 2.01043 -0.00113 -0.00003 0.00000 -0.00003 2.01040 r20 2.08366 0.00203 0.00112 0.00000 0.00112 2.08478 r21 2.05696 -0.00004 -0.00007 0.00000 -0.00007 2.05690 r22 2.05004 -0.00050 -0.00005 0.00000 -0.00005 2.04999 r23 2.05764 0.00007 0.00002 0.00000 0.00002 2.05766 r24 2.05654 -0.00001 -0.00002 0.00000 -0.00002 2.05652 r25 2.05698 -0.00008 0.00003 0.00000 0.00003 2.05701 r26 2.04626 0.00053 -0.00020 0.00000 -0.00020 2.04606 r27 2.05660 0.00005 0.00001 0.00000 0.00001 2.05661 r28 2.05595 0.00016 0.00013 0.00000 0.00013 2.05608 r29 2.05510 0.00009 -0.00011 0.00000 -0.00011 2.05499 r30 2.05835 0.00004 0.00004 0.00000 0.00004 2.05840 r31 2.05143 0.00040 0.00019 0.00000 0.00019 2.05162 r32 2.05092 -0.00015 -0.00026 0.00000 -0.00026 2.05066 r33 2.05612 -0.00003 -0.00011 0.00000 -0.00011 2.05601 r34 2.05656 -0.00004 0.00004 0.00000 0.00004 2.05661 r35 2.05490 -0.00023 0.00039 0.00000 0.00039 2.05529 r36 2.04979 0.00000 -0.00122 0.00000 -0.00122 2.04857 r37 2.05735 -0.00025 0.00045 0.00000 0.00045 2.05780 r38 2.05674 0.00014 0.00014 0.00000 0.00014 2.05688 r39 2.03988 0.00000 -0.00002 0.00000 -0.00002 2.03986 r40 2.03883 0.00000 0.00001 0.00000 0.00001 2.03885 r41 2.03663 0.00001 -0.00002 0.00000 -0.00002 2.03661 a1 2.12006 0.00337 0.00036 0.00000 0.00036 2.12042 a2 2.08189 -0.00053 -0.00018 0.00000 -0.00018 2.08171 a3 2.12059 -0.00141 -0.00029 0.00000 -0.00029 2.12030 a4 2.11646 0.00551 0.00022 0.00000 0.00022 2.11669 a5 2.13150 -0.00036 0.00470 0.00000 0.00470 2.13620 a6 2.05664 0.01220 -0.00119 0.00000 -0.00119 2.05546 a7 1.91559 0.00304 0.00016 0.00000 0.00016 1.91574 a8 1.90541 -0.00050 0.00190 0.00000 0.00190 1.90732 a9 1.94167 -0.00174 -0.00029 0.00000 -0.00029 1.94138 a10 1.95719 0.01149 0.01028 0.00000 0.01028 1.96746 a11 1.96091 -0.00181 0.00191 0.00000 0.00191 1.96282 a12 1.90420 0.00023 -0.00525 0.00000 -0.00525 1.89896 a13 1.90638 0.00630 0.00274 0.00000 0.00274 1.90912 a14 2.11079 -0.00005 0.00018 0.00000 0.00018 2.11096 a15 2.05614 -0.00073 -0.00192 0.00000 -0.00192 2.05422 a16 2.12371 -0.00013 -0.00027 0.00000 -0.00027 2.12345 a17 2.03781 0.00002 0.00017 0.00000 0.00017 2.03798 a18 2.05613 -0.00088 -0.00055 0.00000 -0.00055 2.05559 a19 1.81194 -0.00555 -0.00577 0.00000 -0.00577 1.80617 a20 1.89170 -0.00039 -0.00046 0.00000 -0.00046 1.89125 a21 2.02659 0.00135 0.00097 0.00000 0.00097 2.02757 a22 1.93526 0.00014 0.00011 0.00000 0.00011 1.93537 a23 1.89352 0.00011 -0.00086 0.00000 -0.00086 1.89267 a24 1.96135 0.00016 0.00067 0.00000 0.00067 1.96202 a25 1.98537 -0.00088 0.00031 0.00000 0.00031 1.98569 a26 1.91883 0.00021 0.00013 0.00000 0.00013 1.91896 a27 1.94523 -0.00068 -0.00130 0.00000 -0.00130 1.94394 a28 1.98361 -0.00043 0.00056 0.00000 0.00056 1.98417 a29 1.87806 0.00038 -0.00087 0.00000 -0.00087 1.87719 a30 1.97842 -0.00080 -0.00111 0.00000 -0.00111 1.97731 a31 1.97404 0.00030 0.00155 0.00000 0.00155 1.97559 a32 1.90022 -0.00080 0.00189 0.00000 0.00189 1.90211 a33 1.96530 0.00040 -0.00187 0.00000 -0.00187 1.96344 a34 1.98886 0.00104 0.00231 0.00000 0.00231 1.99117 a35 1.99345 0.00104 0.00609 0.00000 0.00609 1.99954 a36 1.93200 -0.00060 -0.00352 0.00000 -0.00352 1.92848 a37 1.91239 0.00060 -0.00181 0.00000 -0.00181 1.91058 a38 1.90363 -0.00005 -0.00003 0.00000 -0.00003 1.90360 a39 1.90221 0.00000 0.00001 0.00000 0.00001 1.90222 a40 1.89903 0.00003 -0.00008 0.00000 -0.00008 1.89895 d1 -0.00571 -0.00184 0.00000 0.00000 0.00000 -0.00571 d2 0.01196 -0.00067 0.00067 0.00000 0.00067 0.01263 d3 -0.02798 -0.00171 -0.00044 0.00000 -0.00044 -0.02841 d4 3.07359 0.00022 0.00411 0.00000 0.00411 3.07770 d6 5.42062 -0.00313 -0.01323 0.00000 -0.01323 5.40739 d7 3.42392 -0.00168 -0.01108 0.00000 -0.01108 3.41284 d8 1.28514 0.00023 -0.01223 0.00000 -0.01223 1.27291 d10 3.43359 -0.00012 0.00535 0.00000 0.00535 3.43894 d11 1.36194 0.00023 0.00755 0.00000 0.00755 1.36949 d12 5.52178 -0.00288 0.00372 0.00000 0.00372 5.52550 d13 3.12623 0.00014 0.00046 0.00000 0.00046 3.12670 d14 3.14480 0.00016 -0.00245 0.00000 -0.00245 3.14235 d15 3.12312 -0.00001 -0.00004 0.00000 -0.00004 3.12308 d16 3.16059 0.00013 0.00011 0.00000 0.00011 3.16070 d17 3.16497 0.00095 -0.00119 0.00000 -0.00119 3.16378 d18 7.49391 0.01293 0.04815 0.00000 0.04815 7.54206 d19 3.38867 0.00002 0.00691 0.00000 0.00691 3.39559 d20 1.29458 0.00092 0.00695 0.00000 0.00695 1.30153 d21 5.42941 -0.00005 0.00657 0.00000 0.00657 5.43598 d22 2.76093 0.00021 -0.00314 0.00000 -0.00314 2.75779 d23 0.70390 0.00017 -0.00263 0.00000 -0.00263 0.70127 d24 4.84059 0.00015 -0.00338 0.00000 -0.00338 4.83722 d25 3.09232 0.00008 0.00297 0.00000 0.00297 3.09529 d26 1.02222 -0.00010 0.00360 0.00000 0.00360 1.02582 d27 5.18721 0.00025 0.00394 0.00000 0.00394 5.19116 d28 3.10864 0.00002 0.00002 0.00000 0.00002 3.10866 d29 1.04695 -0.00061 0.00135 0.00000 0.00135 1.04830 d30 5.17058 -0.00020 0.00053 0.00000 0.00053 5.17111 d31 2.67624 0.00031 0.00180 0.00000 0.00180 2.67805 d32 0.61300 0.00003 0.00129 0.00000 0.00129 0.61429 d33 4.74453 0.00029 0.00458 0.00000 0.00458 4.74910 d34 1.09149 -0.00009 -0.00922 0.00000 -0.00922 1.08227 d35 -1.03481 0.00050 -0.01054 0.00000 -0.01054 -1.04535 d36 3.19314 -0.00037 -0.00551 0.00000 -0.00551 3.18763 d37 -1.87150 -0.00004 -0.00567 0.00000 -0.00567 -1.87717 d38 2.30319 0.00001 -0.00581 0.00000 -0.00581 2.29739 d39 0.22088 0.00004 -0.00591 0.00000 -0.00591 0.21497 d5 9.41815 0.00777 0.03597 0.00000 0.03597 9.45412 d9 5.75959 -0.04877 0.00000 0.00000 0.00000 5.75959 Item Value Threshold Converged? Maximum Force 0.012933 0.002500 NO RMS Force 0.002425 0.001667 NO Maximum Displacement 0.048148 0.010000 NO RMS Displacement 0.006482 0.006667 YES Predicted change in Energy=-8.573673D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.363114( 1) 3 3 N 2 1.343838( 2) 1 121.491( 42) 4 4 C 3 1.343184( 3) 2 119.273( 43) 1 -0.327( 82) 0 5 5 C 4 1.363850( 4) 3 121.484( 44) 2 0.724( 83) 0 6 6 C 1 1.406234( 5) 2 121.277( 45) 3 -1.628( 84) 0 7 7 C 6 1.523525( 6) 1 122.395( 46) 2 176.339( 85) 0 8 8 Si 7 1.935259( 7) 6 117.769( 47) 1 541.681( 86) 0 9 9 C 8 1.894161( 8) 7 109.764( 48) 6 309.821( 87) 0 10 10 C 8 1.883324( 9) 7 109.281( 49) 6 195.541( 88) 0 11 11 C 8 1.882944( 10) 7 111.233( 50) 6 72.933( 89) 0 12 12 Si 7 1.960882( 11) 6 112.727( 51) 1 330.000( 90) 0 13 13 C 12 1.878568( 12) 7 112.461( 52) 6 197.037( 91) 0 14 14 C 12 1.893982( 13) 7 108.802( 53) 6 78.466( 92) 0 15 15 C 12 1.884353( 14) 7 109.385( 54) 6 316.588( 93) 0 16 16 C 3 1.495397( 15) 2 120.949( 55) 1 179.147( 94) 0 17 17 H 1 1.065640( 16) 2 117.698( 56) 3 180.043( 95) 0 18 18 H 2 1.068705( 17) 1 121.665( 57) 6 178.939( 96) 0 19 19 H 4 1.069498( 18) 3 116.768( 58) 2 181.095( 97) 0 20 20 H 5 1.063859( 19) 4 117.776( 59) 3 181.271( 98) 0 21 21 H 7 1.103221( 20) 6 103.486( 60) 1 432.128( 99) 0 22 22 H 9 1.088464( 21) 8 108.360( 61) 7 194.553(100) 0 23 23 H 9 1.084807( 22) 8 116.171( 62) 7 74.572(101) 0 24 24 H 9 1.088868( 23) 8 110.888( 63) 7 311.459(102) 0 25 25 H 10 1.088263( 24) 8 108.442( 64) 7 158.010(103) 0 26 26 H 10 1.088523( 25) 8 112.415( 65) 7 40.180(104) 0 27 27 H 10 1.082726( 26) 8 113.772( 66) 7 277.152(105) 0 28 28 H 11 1.088312( 27) 8 109.949( 67) 7 177.347(106) 0 29 29 H 11 1.088032( 28) 8 111.379( 68) 7 58.775(107) 0 30 30 H 11 1.087456( 29) 8 113.685( 69) 7 297.431(108) 0 31 31 H 13 1.089257( 30) 12 107.555( 70) 7 178.113(109) 0 32 32 H 13 1.085670( 31) 12 113.291( 71) 7 60.063(110) 0 33 33 H 13 1.085165( 32) 12 113.193( 72) 7 296.283(111) 0 34 34 H 14 1.087995( 33) 12 108.983( 73) 7 153.441(112) 0 35 35 H 14 1.088310( 34) 12 112.497( 74) 7 35.196(113) 0 36 36 H 14 1.087614( 35) 12 114.085( 75) 7 272.104(114) 0 37 37 H 15 1.084054( 36) 12 114.565( 76) 7 62.010(115) 0 38 38 H 15 1.088941( 37) 12 110.494( 77) 7 -59.894(116) 0 39 39 H 15 1.088454( 38) 12 109.468( 78) 7 182.637(117) 0 40 40 H 16 1.079449( 39) 3 109.068( 79) 2 -107.554(118) 0 41 41 H 16 1.078911( 40) 3 108.989( 80) 2 131.630(119) 0 42 42 H 16 1.077725( 41) 3 108.802( 81) 2 12.317(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.363114 3 7 0 1.145917 0.000000 2.065093 4 6 0 2.317995 -0.006687 1.409098 5 6 0 2.371586 0.001211 0.046324 6 6 0 1.201375 0.034146 -0.730086 7 6 0 1.234795 -0.047077 -2.251077 8 14 0 2.965655 -0.038090 -3.116681 9 6 0 4.003738 1.402859 -2.457975 10 6 0 2.742416 0.332776 -4.949583 11 6 0 3.859390 -1.677133 -2.871210 12 14 0 -0.255958 -1.086745 -2.987150 13 6 0 0.047313 -1.617674 -4.763427 14 6 0 -1.812751 -0.008064 -2.983991 15 6 0 -0.498792 -2.646606 -1.958242 16 6 0 1.131847 0.019102 3.560302 17 1 0 -0.943528 0.000715 -0.495321 18 1 0 -0.909567 -0.009007 1.924127 19 1 0 3.204544 -0.024661 2.007041 20 1 0 3.331152 -0.025633 -0.412271 21 1 0 0.849125 0.936180 -2.569763 22 1 0 4.850720 1.548702 -3.125887 23 1 0 4.411749 1.281724 -1.460147 24 1 0 3.432073 2.329539 -2.467819 25 1 0 3.682563 0.717529 -5.339974 26 1 0 1.990331 1.098865 -5.129468 27 1 0 2.481641 -0.535241 -5.541900 28 1 0 4.807967 -1.666336 -3.404602 29 1 0 3.279224 -2.508348 -3.266560 30 1 0 4.079758 -1.902950 -1.830535 31 1 0 -0.808184 -2.213601 -5.078827 32 1 0 0.928801 -2.240481 -4.880773 33 1 0 0.126628 -0.782337 -5.451544 34 1 0 -2.481713 -0.349825 -3.771025 35 1 0 -1.594754 1.038315 -3.188894 36 1 0 -2.381678 -0.052542 -2.058114 37 1 0 -0.758910 -2.466595 -0.921367 38 1 0 0.402727 -3.257211 -1.972964 39 1 0 -1.295200 -3.247715 -2.393137 40 1 0 1.443773 0.993854 3.903478 41 1 0 1.800300 -0.744061 3.927455 42 1 0 0.130226 -0.186437 3.900894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363114 0.000000 3 N 2.361723 1.343838 0.000000 4 C 2.712694 2.318461 1.343184 0.000000 5 C 2.372039 2.712629 2.361714 1.363850 0.000000 6 C 1.406234 2.413702 2.795938 2.413425 1.404739 7 C 2.567933 3.819595 4.317342 3.817308 2.563724 8 Si 4.302355 5.372627 5.492147 4.571994 3.218550 9 C 4.903017 5.709523 5.531121 4.447787 3.301523 10 C 5.668330 6.890699 7.201752 6.381865 5.020612 11 C 5.094263 5.969687 5.877312 4.846372 3.680001 12 Si 3.188981 4.491250 5.354571 5.207568 4.158077 13 C 5.030840 6.336688 7.102992 6.771363 5.581823 14 C 3.491466 4.709931 5.852096 6.030116 5.166389 15 C 3.329869 4.276064 5.088891 5.122738 4.389566 16 C 3.735933 2.471655 1.495397 2.456683 3.726301 17 H 1.065640 2.084233 3.304769 3.776825 3.359072 18 H 2.128300 1.068705 2.060332 3.268397 3.780505 19 H 3.781260 3.268693 2.059594 1.069498 2.130469 20 H 3.356665 3.774814 3.303520 2.084282 1.063859 21 H 2.863761 4.130976 4.737764 4.344872 3.167959 22 H 5.974875 6.788158 6.562798 5.422178 4.313207 23 H 4.820619 5.392323 4.973509 3.778409 2.841027 24 H 4.826594 5.646408 5.585745 4.661503 3.587012 25 H 6.526212 7.681634 7.860308 6.923620 5.589632 26 H 5.610736 6.879138 7.326817 6.639462 5.304623 27 H 6.095710 7.356918 7.741898 6.972985 5.614993 28 H 6.122462 6.973115 6.790055 5.667989 4.541537 29 H 5.264554 6.203144 6.266525 5.389253 4.254045 30 H 4.859681 5.519514 5.234936 4.146666 3.172740 31 H 5.598899 6.859431 7.730080 7.532373 6.425224 32 H 5.450171 6.698399 7.301503 6.817784 5.602062 33 H 5.508849 6.860587 7.625670 7.243766 5.990020 34 H 4.527903 5.713200 6.880578 7.070263 6.184650 35 H 3.713541 4.933773 6.016125 6.127248 5.222459 36 H 3.148172 4.168927 5.426557 5.840428 5.198564 37 H 2.740247 3.446577 4.316411 4.577069 4.102012 38 H 3.829386 4.679853 5.240960 5.066804 4.309436 39 H 4.237016 5.131727 6.031793 6.165747 5.472825 40 H 4.278945 3.086370 2.110953 2.826177 4.089476 41 H 4.384018 3.220334 2.109558 2.674668 3.993116 42 H 3.907517 2.547949 2.106312 3.320796 4.462803 6 7 8 9 10 6 C 0.000000 7 C 1.523525 0.000000 8 Si 2.968793 1.935259 0.000000 9 C 3.565419 3.132438 1.894161 0.000000 10 C 4.502015 3.114345 1.883324 2.990673 0.000000 11 C 3.818105 3.151214 1.882944 3.110941 3.099517 12 Si 2.911109 1.960882 3.390464 4.962174 3.854404 13 C 4.508682 3.191989 3.704535 5.485621 3.332040 14 C 3.763884 3.134680 4.780342 6.008239 4.972853 15 C 3.403729 3.138253 4.488734 6.076239 5.322619 16 C 4.290978 5.812668 6.924466 6.810448 8.666630 17 H 2.157972 2.798223 4.706883 5.503950 5.791105 18 H 3.391576 4.693833 6.358297 6.733257 7.791129 19 H 3.392345 4.691693 5.129305 4.755301 6.981113 20 H 2.154189 2.788616 2.729025 2.584157 4.589365 21 H 2.078980 1.103221 2.393328 3.190904 3.100353 22 H 4.620763 4.048051 2.464034 1.088464 3.041265 23 H 3.520786 3.533315 2.564605 1.084807 3.982881 24 H 3.642054 3.243965 2.498847 1.088868 3.259117 25 H 5.279619 4.014658 2.455189 2.979723 1.088263 26 H 4.594631 3.188911 2.509031 3.359032 1.088523 27 H 5.011670 3.552808 2.522522 3.947608 1.082726 28 H 4.801268 4.089032 2.475520 3.311019 3.263422 29 H 4.149148 3.356896 2.494587 4.059098 3.345552 30 H 3.639837 3.422709 2.524499 3.365684 4.063917 31 H 5.291715 4.106551 4.777523 6.565230 4.371212 32 H 4.740931 3.438016 3.480132 5.347814 3.148902 33 H 4.910590 3.465780 3.750409 5.363630 2.887523 34 H 4.791647 4.026702 5.495377 6.845224 5.398747 35 H 3.856479 3.172369 4.686277 5.657760 4.733799 36 H 3.822231 3.621621 5.451123 6.561374 5.896219 37 H 3.183240 3.405445 4.958772 6.325872 6.026797 38 H 3.607716 3.327859 4.270764 5.909210 5.217510 39 H 4.446262 4.082296 5.383316 7.050588 5.971405 40 H 4.738113 6.245459 7.256973 6.869410 8.972190 41 H 4.759938 6.243384 7.174698 7.087885 8.991606 42 H 4.758360 6.251898 7.570206 7.613486 9.242514 11 12 13 14 15 11 C 0.000000 12 Si 4.159097 0.000000 13 C 4.256284 1.878568 0.000000 14 C 5.913687 1.893982 3.035964 0.000000 15 C 4.557098 1.884353 3.037433 3.120986 0.000000 16 C 7.188954 6.783660 8.552177 7.176292 6.341870 17 H 5.614984 2.804378 4.670940 2.636115 3.057162 18 H 6.965691 5.070441 6.944553 4.990527 4.711524 19 H 5.191995 6.168067 7.638392 7.076999 6.026007 20 H 3.008799 4.541291 5.678975 5.750982 4.891625 21 H 3.997746 2.342574 3.460815 2.854604 3.876493 22 H 3.384317 5.748303 5.981655 6.844377 6.897918 23 H 3.324309 5.452419 6.194067 6.536822 6.308192 24 H 4.049536 5.053937 5.683917 5.765327 6.361870 25 H 3.443904 4.929821 4.358970 6.022924 6.343284 26 H 4.037237 3.796345 3.359895 4.504641 5.502814 27 H 3.214763 3.784885 2.775542 5.026192 5.116977 28 H 1.088312 5.114052 4.951021 6.838179 5.587001 29 H 1.088032 3.820541 3.671398 5.679742 4.000527 30 H 1.087456 4.560963 4.994382 6.296246 4.640307 31 H 5.191109 2.439235 1.089257 3.203418 3.165639 32 H 3.597785 2.514074 1.085670 4.012178 3.277827 33 H 4.625181 2.512424 1.085165 3.232570 4.008717 34 H 6.540719 2.472144 2.998046 1.087995 3.534595 35 H 6.101006 2.519714 3.497116 1.088310 4.036618 36 H 6.500104 2.539955 3.958328 1.087614 3.206931 37 H 5.074823 2.534641 4.016477 3.377776 1.084054 38 H 3.905382 2.484625 3.255931 4.060477 1.088941 39 H 5.409721 2.470357 3.174531 3.333512 1.088454 40 H 7.672403 7.395860 9.158899 7.684141 7.168422 41 H 7.164657 7.222008 8.908850 7.833512 6.599010 42 H 7.873387 6.957359 8.782128 7.156019 6.385731 16 17 18 19 20 16 C 0.000000 17 H 4.555831 0.000000 18 H 2.616339 2.419706 0.000000 19 H 2.590485 4.844477 4.114977 0.000000 20 H 4.540956 4.275568 4.841770 2.422622 0.000000 21 H 6.204729 2.896897 4.917461 5.236253 3.426414 22 H 7.802232 6.549004 7.817289 5.615363 3.485875 23 H 6.128367 5.590247 6.437057 3.896841 1.993719 24 H 6.853277 5.334797 6.603622 5.061461 3.127666 25 H 9.284874 6.736854 8.624540 7.399863 4.995802 26 H 8.798579 5.593638 7.706490 7.325734 5.031327 27 H 9.218423 6.122662 8.216981 7.600644 5.224411 28 H 8.053847 6.657527 7.989511 5.878089 3.718459 29 H 7.589814 5.639751 7.122914 5.829678 3.783324 30 H 6.437824 5.535353 6.525172 4.361301 2.469049 31 H 9.131442 5.092155 7.342471 8.432257 6.610450 32 H 8.740634 5.268848 7.393628 7.584908 5.535734 33 H 9.103084 5.130551 7.488142 8.104204 6.019622 34 H 8.181826 3.635812 5.917986 8.113279 6.721290 35 H 7.350156 2.959062 5.263967 7.152686 5.753796 36 H 6.626959 2.124484 4.245851 6.908845 5.945246 37 H 5.462510 2.510621 3.762881 5.499780 4.790207 38 H 6.471698 3.822291 5.240254 5.842944 4.631904 39 H 7.211525 3.778581 5.410796 7.070880 5.975683 40 H 1.079449 5.102447 3.234467 2.781036 4.819465 41 H 1.078911 5.257778 3.449204 2.485443 4.657560 42 H 1.077725 4.529313 2.240593 3.614455 5.373562 21 22 23 24 25 21 H 0.000000 22 H 4.086222 0.000000 23 H 3.747390 1.743176 0.000000 24 H 2.936573 1.747947 1.753021 0.000000 25 H 3.968658 2.637730 3.987867 3.303119 0.000000 26 H 2.807295 3.521152 4.400070 3.267653 1.747392 27 H 3.696456 3.973974 4.866969 4.308162 1.747118 28 H 4.810663 3.227379 3.553724 4.328702 3.270323 29 H 4.272667 4.353050 4.348608 4.905762 3.855906 30 H 4.363955 3.766459 3.223283 4.328924 4.397822 31 H 4.354676 7.070508 7.249816 6.740717 5.369034 32 H 3.929159 5.728784 6.019761 5.742281 4.067418 33 H 3.432196 5.758426 6.209175 5.432528 3.860922 34 H 3.767138 7.601657 7.451304 6.621949 6.449740 35 H 2.523153 6.465957 6.255069 5.239866 5.707900 36 H 3.417228 7.484096 6.948991 6.296179 6.938201 37 H 4.108755 7.242269 6.409047 6.554293 7.027760 38 H 4.259105 6.649110 6.077595 6.374448 6.155700 39 H 4.704711 7.830381 7.345445 7.311529 7.013211 40 H 6.500752 7.831163 6.136792 6.806674 9.514723 41 H 6.778037 8.019442 6.320579 7.280743 9.568929 42 H 6.606548 8.641146 7.016245 7.602159 9.941322 26 27 28 29 30 26 H 0.000000 27 H 1.755502 0.000000 28 H 4.308199 3.355476 0.000000 29 H 4.259538 3.115520 1.750742 0.000000 30 H 4.925399 4.266010 1.750418 1.752008 0.000000 31 H 4.336667 3.722133 5.885888 4.480858 5.877064 32 H 3.512823 2.399217 4.190066 2.863900 4.398455 33 H 2.667591 2.369664 5.185206 4.206201 5.476743 34 H 4.893184 5.273069 7.416664 6.172690 7.016452 35 H 4.077049 4.962833 6.953884 6.028309 6.534238 36 H 5.465658 6.001802 7.490552 6.287856 6.725025 37 H 6.162706 5.964949 6.147925 4.669924 4.955500 38 H 5.608869 4.946545 4.897612 3.241669 3.921079 39 H 6.097129 5.615759 6.385333 4.715388 5.569119 40 H 9.050075 9.624472 8.473632 8.188025 6.943975 41 H 9.244476 9.496131 7.978453 7.553395 6.300269 42 H 9.309104 9.737411 8.800092 8.165773 7.168994 31 32 33 34 35 31 H 0.000000 32 H 1.748446 0.000000 33 H 1.749659 1.759388 0.000000 34 H 2.825723 4.054347 3.132835 0.000000 35 H 3.842591 4.470043 3.376021 1.747143 0.000000 36 H 4.033704 4.869677 4.282472 1.741392 1.757237 37 H 4.165442 4.310033 4.913594 3.945797 4.257313 38 H 3.493110 3.125036 4.278055 4.472797 4.890804 39 H 2.918819 3.485546 4.177743 3.421133 4.369556 40 H 9.800045 9.374923 9.612813 8.724272 7.715981 41 H 9.490883 8.976840 9.527238 8.818030 8.083668 42 H 9.253399 9.053976 9.371403 8.106001 7.398693 36 37 38 39 40 36 H 0.000000 37 H 3.123015 0.000000 38 H 4.246183 1.755087 0.000000 39 H 3.391431 1.750389 1.749170 0.000000 40 H 7.160280 6.332903 7.327203 8.070951 0.000000 41 H 7.334452 5.746978 6.563846 7.469960 1.774271 42 H 6.468181 5.407761 6.633710 7.142695 1.765928 41 42 41 H 0.000000 42 H 1.760908 0.000000 Interatomic angles: C1-C2-N3=121.4913 C2-N3-C4=119.2732 N3-C4-C5=121.4841 C2-C1-C6=121.2771 C1-C6-C7=122.3955 C6-C7-Si8=117.769 C7-Si8-C9=109.7641 C7-Si8-C10=109.2812 C9-Si8-C10=104.6909 C7-Si8-C11=111.2332 C9-Si8-C11=110.8995 C10-Si8-C11=110.7659 C6-C7-Si12=112.7272 Si8-C7-Si12=120.9649 C7-Si12-C13=112.461 C7-Si12-C14=108.8023 C13-Si12-C14=107.1717 C7-Si12-C15=109.3845 C13-Si12-C15=107.6466 C14-Si12-C15=111.3842 C2-N3-C16=120.9493 C4-N3-C16=119.7754 C2-C1-H17=117.698 C6-C1-H17=121.0034 C1-C2-H18=121.6647 N3-C2-H18=116.8417 N3-C4-H19=116.7677 C5-C4-H19=121.7471 C4-C5-H20=117.7764 C6-C7-H21=103.4858 Si8-C7-H21=100.3301 Si12-C7-H21= 95.6439 Si8-C9-H22=108.3605 Si8-C9-H23=116.171 H22-C9-H23=106.6616 Si8-C9-H24=110.8884 H22-C9-H24=106.7953 H23-C9-H24=107.5063 Si8-C10-H25=108.4419 Si8-C10-H26=112.4155 H25-C10-H26=106.785 Si8-C10-H27=113.7716 H25-C10-H27=107.1732 H26-C10-H27=107.9032 Si8-C11-H28=109.9485 Si8-C11-H29=111.3793 H28-C11-H29=107.1128 Si8-C11-H30=113.6845 H28-C11-H30=107.1251 H29-C11-H30=107.2863 Si12-C13-H31=107.5548 Si12-C13-H32=113.2913 H31-C13-H32=107.0102 Si12-C13-H33=113.1927 H31-C13-H33=107.1537 H32-C13-H33=108.2829 Si12-C14-H34=108.9829 Si12-C14-H35=112.4966 H34-C14-H35=106.7971 Si12-C14-H36=114.0854 H34-C14-H36=106.3397 H35-C14-H36=107.7207 Si12-C15-H37=114.5651 Si12-C15-H38=110.4936 H37-C15-H38=107.7397 Si12-C15-H39=109.4681 H37-C15-H39=107.3556 H38-C15-H39=106.8989 N3-C16-H40=109.0682 N3-C16-H41=108.9893 H40-C16-H41=110.5802 N3-C16-H42=108.8019 H40-C16-H42=109.8957 H41-C16-H42=109.4732 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.696966 1.069371 -0.538288 2 6 0 3.049693 1.017066 -0.378683 3 7 0 3.666441 -0.108132 0.020631 4 6 0 2.933059 -1.204404 0.274561 5 6 0 1.577736 -1.205708 0.122294 6 6 0 0.892164 -0.063684 -0.323872 7 6 0 -0.627818 -0.014381 -0.415245 8 14 0 -1.606572 -1.642586 -0.046169 9 6 0 -0.878851 -3.070266 -1.056119 10 6 0 -3.372266 -1.463177 -0.676287 11 6 0 -1.591801 -2.045062 1.793199 12 14 0 -1.359992 1.736632 0.077639 13 6 0 -3.197817 1.664276 0.459977 14 6 0 -1.138738 2.923517 -1.381648 15 6 0 -0.480478 2.371004 1.618682 16 6 0 5.153178 -0.157423 0.173590 17 1 0 1.271266 1.992465 -0.858078 18 1 0 3.668922 1.869827 -0.556118 19 1 0 3.462817 -2.071946 0.607060 20 1 0 1.053017 -2.100180 0.359751 21 1 0 -0.817292 0.089420 -1.497105 22 1 0 -1.585899 -3.897638 -1.039032 23 1 0 0.070624 -3.465340 -0.710835 24 1 0 -0.754618 -2.784056 -2.099327 25 1 0 -3.786129 -2.458052 -0.828792 26 1 0 -3.420517 -0.952112 -1.636166 27 1 0 -4.030081 -0.945049 0.010094 28 1 0 -2.186157 -2.936777 1.982956 29 1 0 -2.028146 -1.238790 2.379153 30 1 0 -0.597361 -2.232338 2.191414 31 1 0 -3.511723 2.664822 0.754683 32 1 0 -3.438995 1.000074 1.284203 33 1 0 -3.801350 1.378436 -0.395376 34 1 0 -1.907864 3.691507 -1.332962 35 1 0 -1.250965 2.426539 -2.343332 36 1 0 -0.184775 3.445835 -1.388261 37 1 0 0.584918 2.529612 1.496411 38 1 0 -0.619970 1.680217 2.448830 39 1 0 -0.917614 3.320970 1.920691 40 1 0 5.571029 -0.745199 -0.629610 41 1 0 5.393397 -0.596349 1.129460 42 1 0 5.540114 0.847599 0.132321 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5435663 0.3080798 0.2281804 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1417.3607785605 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65564825 A.U. after 12 cycles Convg = 0.6883D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000478678 0.010898129 -0.001218463 2 6 0.000357883 0.000093403 0.000612678 3 7 -0.000456813 0.000064939 0.000057666 4 6 0.000003228 0.000453025 -0.000190731 5 6 -0.000191194 0.000184965 0.000416049 6 6 0.004682646 -0.022194453 0.001267210 7 6 -0.011509812 0.019238294 -0.001733248 8 14 -0.000864180 -0.002223910 -0.000980758 9 6 0.000279453 0.000298667 0.000010069 10 6 0.000095875 0.000461219 0.000093039 11 6 -0.000003710 0.000113612 -0.000089811 12 14 0.006510408 -0.007871438 0.000771014 13 6 -0.000382623 0.000043112 0.000077213 14 6 0.000158438 -0.000391434 0.000819403 15 6 -0.000337555 -0.001196156 -0.002039706 16 6 -0.000095962 -0.000064114 -0.000041732 17 1 0.000270397 0.000066294 -0.000024831 18 1 -0.000049828 0.000007352 -0.000068026 19 1 -0.000005446 -0.000089374 -0.000000772 20 1 -0.001225675 -0.000619464 0.001185021 21 1 0.002789244 0.002793829 0.000935124 22 1 -0.000084421 -0.000084896 -0.000073726 23 1 0.000718694 0.000597181 -0.000936461 24 1 -0.000003816 0.000111515 -0.000012875 25 1 0.000036266 -0.000071075 -0.000001928 26 1 0.000119417 -0.000040635 -0.000009452 27 1 0.000090651 -0.000303992 0.000117933 28 1 0.000050994 -0.000100953 0.000034593 29 1 -0.000221482 0.000002988 -0.000065204 30 1 -0.000237055 0.000166970 0.000210656 31 1 0.000029920 -0.000046789 -0.000101149 32 1 0.000273708 0.000019991 0.000115457 33 1 -0.000211623 -0.000266879 0.000121311 34 1 0.000096965 -0.000364888 0.000013649 35 1 0.000027347 -0.000113056 -0.000146603 36 1 0.000130210 0.000219704 -0.000141969 37 1 -0.000104572 -0.000056512 0.000500968 38 1 -0.000075918 0.000369494 0.000216617 39 1 -0.000221262 -0.000087994 0.000319936 40 1 0.000033853 0.000002738 -0.000033563 41 1 0.000010374 0.000005892 -0.000008967 42 1 -0.000004347 -0.000025301 0.000024368 ------------------------------------------------------------------- Cartesian Forces: Max 0.022194453 RMS 0.003193774 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.001952( 1) 3 N 2 -0.000912( 2) 1 0.004635( 42) 4 C 3 -0.001926( 3) 2 -0.001035( 43) 1 -0.002248( 82) 0 5 C 4 -0.001658( 4) 3 -0.002377( 44) 2 -0.000898( 83) 0 6 C 1 0.001667( 5) 2 0.009242( 45) 3 -0.001827( 84) 0 7 C 6 0.001312( 6) 1 -0.007683( 46) 2 0.000452( 85) 0 8 Si 7 0.000736( 7) 6 0.009415( 47) 1 0.004883( 86) 0 9 C 8 0.000848( 8) 7 0.005194( 48) 6 -0.004296( 87) 0 10 C 8 -0.000226( 9) 7 0.001266( 49) 6 -0.000188( 88) 0 11 C 8 -0.000342( 10) 7 -0.001930( 50) 6 -0.000016( 89) 0 12 Si 7 0.000488( 11) 6 0.000844( 51) 1 -0.039237( 90) 0 13 C 12 -0.000177( 12) 7 0.001002( 52) 6 0.000475( 91) 0 14 C 12 -0.000709( 13) 7 0.000671( 53) 6 -0.001216( 92) 0 15 C 12 0.000352( 14) 7 0.004339( 54) 6 -0.002087( 93) 0 16 C 3 -0.000060( 15) 2 -0.000055( 55) 1 0.000158( 94) 0 17 H 1 -0.000228( 16) 2 0.000297( 56) 3 0.000119( 95) 0 18 H 2 0.000007( 17) 1 -0.000170( 57) 6 -0.000013( 96) 0 19 H 4 -0.000003( 18) 3 -0.000005( 58) 2 0.000161( 97) 0 20 H 5 -0.001601( 19) 4 -0.001113( 59) 3 0.001155( 98) 0 21 H 7 0.001245( 20) 6 -0.002812( 60) 1 0.007335( 99) 0 22 H 9 -0.000032( 21) 8 -0.000274( 61) 7 0.000062( 100) 0 23 H 9 -0.000658( 22) 8 0.001856( 62) 7 0.001298( 101) 0 24 H 9 0.000097( 23) 8 0.000096( 63) 7 -0.000061( 102) 0 25 H 10 0.000007( 24) 8 -0.000040( 64) 7 0.000150( 103) 0 26 H 10 -0.000110( 25) 8 0.000064( 65) 7 0.000105( 104) 0 27 H 10 0.000157( 26) 8 -0.000556( 66) 7 -0.000236( 105) 0 28 H 11 0.000026( 27) 8 0.000235( 67) 7 0.000027( 106) 0 29 H 11 0.000140( 28) 8 -0.000369( 68) 7 -0.000078( 107) 0 30 H 11 0.000119( 29) 8 -0.000624( 69) 7 0.000280( 108) 0 31 H 13 0.000031( 30) 12 0.000225( 70) 7 -0.000038( 109) 0 32 H 13 0.000198( 31) 12 -0.000333( 71) 7 -0.000286( 110) 0 33 H 13 -0.000298( 32) 12 0.000098( 72) 7 -0.000376( 111) 0 34 H 14 0.000045( 33) 12 -0.000657( 73) 7 0.000382( 112) 0 35 H 14 -0.000076( 34) 12 -0.000130( 74) 7 0.000302( 113) 0 36 H 14 -0.000198( 35) 12 0.000222( 75) 7 0.000349( 114) 0 37 H 15 0.000495( 36) 12 0.000288( 76) 7 -0.000036( 115) 0 38 H 15 -0.000273( 37) 12 -0.000181( 77) 7 0.000631( 116) 0 39 H 15 0.000083( 38) 12 0.000542( 78) 7 -0.000558( 117) 0 40 H 16 0.000002( 39) 3 -0.000074( 79) 2 -0.000060( 118) 0 41 H 16 -0.000001( 40) 3 -0.000019( 80) 2 0.000023( 119) 0 42 H 16 0.000017( 41) 3 0.000040( 81) 2 0.000047( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.039237271 RMS 0.004090835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 5 out of a maximum of 130 on scan point 18 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 4 5 Maximum step size ( 0.071) exceeded in linear search. -- Step size scaled by 0.916 Quartic linear search produced a step of 1.00000. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57591 0.00195 0.00013 0.00000 0.00013 2.57604 r2 2.53949 -0.00091 -0.00023 0.00000 -0.00023 2.53925 r3 2.53825 -0.00193 -0.00025 0.00000 -0.00025 2.53800 r4 2.57730 -0.00166 -0.00001 0.00000 -0.00001 2.57729 r5 2.65740 0.00167 -0.00008 0.00000 -0.00008 2.65732 r6 2.87904 0.00131 0.00274 0.00000 0.00274 2.88179 r7 3.65711 0.00074 0.00103 0.00000 0.00103 3.65814 r8 3.57945 0.00085 0.00075 0.00000 0.00075 3.58020 r9 3.55897 -0.00023 0.00015 0.00000 0.00015 3.55912 r10 3.55825 -0.00034 -0.00058 0.00000 -0.00058 3.55767 r11 3.70553 0.00049 0.00083 0.00000 0.00083 3.70636 r12 3.54998 -0.00018 -0.00005 0.00000 -0.00005 3.54993 r13 3.57911 -0.00071 0.00105 0.00000 0.00105 3.58016 r14 3.56091 0.00035 0.00046 0.00000 0.00046 3.56137 r15 2.82589 -0.00006 0.00007 0.00000 0.00007 2.82596 r16 2.01377 -0.00023 -0.00038 0.00000 -0.00038 2.01338 r17 2.01956 0.00001 -0.00002 0.00000 -0.00002 2.01954 r18 2.02106 0.00000 0.00000 0.00000 0.00000 2.02106 r19 2.01040 -0.00160 -0.00003 0.00000 -0.00003 2.01038 r20 2.08478 0.00124 0.00112 0.00000 0.00112 2.08591 r21 2.05690 -0.00003 -0.00007 0.00000 -0.00007 2.05683 r22 2.04999 -0.00066 -0.00005 0.00000 -0.00005 2.04993 r23 2.05766 0.00010 0.00002 0.00000 0.00002 2.05768 r24 2.05652 0.00001 -0.00002 0.00000 -0.00002 2.05650 r25 2.05701 -0.00011 0.00003 0.00000 0.00003 2.05704 r26 2.04606 0.00016 -0.00020 0.00000 -0.00020 2.04585 r27 2.05661 0.00003 0.00001 0.00000 0.00001 2.05662 r28 2.05608 0.00014 0.00013 0.00000 0.00013 2.05621 r29 2.05499 0.00012 -0.00011 0.00000 -0.00011 2.05488 r30 2.05840 0.00003 0.00004 0.00000 0.00004 2.05844 r31 2.05162 0.00020 0.00019 0.00000 0.00019 2.05181 r32 2.05066 -0.00030 -0.00026 0.00000 -0.00026 2.05041 r33 2.05601 0.00005 -0.00011 0.00000 -0.00011 2.05591 r34 2.05661 -0.00008 0.00004 0.00000 0.00004 2.05665 r35 2.05529 -0.00020 0.00039 0.00000 0.00039 2.05568 r36 2.04857 0.00049 -0.00122 0.00000 -0.00122 2.04734 r37 2.05780 -0.00027 0.00045 0.00000 0.00045 2.05825 r38 2.05688 0.00008 0.00014 0.00000 0.00014 2.05702 r39 2.03986 0.00000 -0.00002 0.00000 -0.00002 2.03985 r40 2.03885 0.00000 0.00001 0.00000 0.00001 2.03886 r41 2.03661 0.00002 -0.00002 0.00000 -0.00002 2.03658 a1 2.12042 0.00463 0.00036 0.00000 0.00036 2.12078 a2 2.08171 -0.00103 -0.00018 0.00000 -0.00018 2.08153 a3 2.12030 -0.00238 -0.00029 0.00000 -0.00029 2.12001 a4 2.11669 0.00924 0.00022 0.00000 0.00022 2.11691 a5 2.13620 -0.00768 0.00470 0.00000 0.00470 2.14091 a6 2.05546 0.00941 -0.00119 0.00000 -0.00119 2.05427 a7 1.91574 0.00519 0.00016 0.00000 0.00016 1.91590 a8 1.90732 0.00127 0.00190 0.00000 0.00190 1.90922 a9 1.94138 -0.00193 -0.00029 0.00000 -0.00029 1.94110 a10 1.96746 0.00084 0.01028 0.00000 0.01028 1.97774 a11 1.96282 0.00100 0.00191 0.00000 0.00191 1.96472 a12 1.89896 0.00067 -0.00525 0.00000 -0.00525 1.89371 a13 1.90912 0.00434 0.00274 0.00000 0.00274 1.91186 a14 2.11096 -0.00006 0.00018 0.00000 0.00018 2.11114 a15 2.05422 0.00030 -0.00192 0.00000 -0.00192 2.05229 a16 2.12345 -0.00017 -0.00027 0.00000 -0.00027 2.12318 a17 2.03798 -0.00001 0.00017 0.00000 0.00017 2.03815 a18 2.05559 -0.00111 -0.00055 0.00000 -0.00055 2.05504 a19 1.80617 -0.00281 -0.00577 0.00000 -0.00577 1.80040 a20 1.89125 -0.00027 -0.00046 0.00000 -0.00046 1.89079 a21 2.02757 0.00186 0.00097 0.00000 0.00097 2.02854 a22 1.93537 0.00010 0.00011 0.00000 0.00011 1.93547 a23 1.89267 -0.00004 -0.00086 0.00000 -0.00086 1.89181 a24 1.96202 0.00006 0.00067 0.00000 0.00067 1.96269 a25 1.98569 -0.00056 0.00031 0.00000 0.00031 1.98600 a26 1.91896 0.00024 0.00013 0.00000 0.00013 1.91909 a27 1.94394 -0.00037 -0.00130 0.00000 -0.00130 1.94264 a28 1.98417 -0.00062 0.00056 0.00000 0.00056 1.98473 a29 1.87719 0.00023 -0.00087 0.00000 -0.00087 1.87632 a30 1.97731 -0.00033 -0.00111 0.00000 -0.00111 1.97620 a31 1.97559 0.00010 0.00155 0.00000 0.00155 1.97714 a32 1.90211 -0.00066 0.00189 0.00000 0.00189 1.90400 a33 1.96344 -0.00013 -0.00187 0.00000 -0.00187 1.96157 a34 1.99117 0.00022 0.00231 0.00000 0.00231 1.99348 a35 1.99954 0.00029 0.00609 0.00000 0.00609 2.00562 a36 1.92848 -0.00018 -0.00352 0.00000 -0.00352 1.92496 a37 1.91058 0.00054 -0.00181 0.00000 -0.00181 1.90877 a38 1.90360 -0.00007 -0.00003 0.00000 -0.00003 1.90357 a39 1.90222 -0.00002 0.00001 0.00000 0.00001 1.90223 a40 1.89895 0.00004 -0.00008 0.00000 -0.00008 1.89887 d1 -0.00571 -0.00225 0.00000 0.00000 0.00000 -0.00571 d2 0.01263 -0.00090 0.00067 0.00000 0.00067 0.01330 d3 -0.02841 -0.00183 -0.00044 0.00000 -0.00044 -0.02885 d4 3.07770 0.00045 0.00411 0.00000 0.00411 3.08181 d6 5.40739 -0.00430 -0.01323 0.00000 -0.01323 5.39417 d7 3.41284 -0.00019 -0.01108 0.00000 -0.01108 3.40176 d8 1.27291 -0.00002 -0.01223 0.00000 -0.01223 1.26069 d10 3.43894 0.00047 0.00535 0.00000 0.00535 3.44429 d11 1.36949 -0.00122 0.00755 0.00000 0.00755 1.37705 d12 5.52550 -0.00209 0.00372 0.00000 0.00372 5.52923 d13 3.12670 0.00016 0.00046 0.00000 0.00046 3.12716 d14 3.14235 0.00012 -0.00245 0.00000 -0.00245 3.13990 d15 3.12308 -0.00001 -0.00004 0.00000 -0.00004 3.12304 d16 3.16070 0.00016 0.00011 0.00000 0.00011 3.16080 d17 3.16378 0.00115 -0.00119 0.00000 -0.00119 3.16259 d18 7.54206 0.00734 0.04815 0.00000 0.04815 7.59021 d19 3.39559 0.00006 0.00691 0.00000 0.00691 3.40250 d20 1.30153 0.00130 0.00695 0.00000 0.00695 1.30848 d21 5.43598 -0.00006 0.00657 0.00000 0.00657 5.44255 d22 2.75779 0.00015 -0.00314 0.00000 -0.00314 2.75465 d23 0.70127 0.00010 -0.00263 0.00000 -0.00263 0.69864 d24 4.83722 -0.00024 -0.00338 0.00000 -0.00338 4.83384 d25 3.09529 0.00003 0.00297 0.00000 0.00297 3.09826 d26 1.02582 -0.00008 0.00360 0.00000 0.00360 1.02943 d27 5.19116 0.00028 0.00394 0.00000 0.00394 5.19510 d28 3.10866 -0.00004 0.00002 0.00000 0.00002 3.10868 d29 1.04830 -0.00029 0.00135 0.00000 0.00135 1.04965 d30 5.17111 -0.00038 0.00053 0.00000 0.00053 5.17163 d31 2.67805 0.00038 0.00180 0.00000 0.00180 2.67985 d32 0.61429 0.00030 0.00129 0.00000 0.00129 0.61558 d33 4.74910 0.00035 0.00458 0.00000 0.00458 4.75368 d34 1.08227 -0.00004 -0.00922 0.00000 -0.00922 1.07306 d35 -1.04535 0.00063 -0.01054 0.00000 -0.01054 -1.05589 d36 3.18763 -0.00056 -0.00551 0.00000 -0.00551 3.18211 d37 -1.87717 -0.00006 -0.00567 0.00000 -0.00567 -1.88284 d38 2.29739 0.00002 -0.00581 0.00000 -0.00581 2.29158 d39 0.21497 0.00005 -0.00591 0.00000 -0.00591 0.20907 d5 9.45412 0.00488 0.03597 0.00000 0.03597 9.49009 d9 5.75959 -0.03924 0.00000 0.00000 0.00000 5.75959 Item Value Threshold Converged? Maximum Force 0.009415 0.002500 NO RMS Force 0.001984 0.001667 NO Maximum Displacement 0.048148 0.010000 NO RMS Displacement 0.006482 0.006667 YES Predicted change in Energy=-3.215375D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.363180( 1) 3 3 N 2 1.343715( 2) 1 121.512( 42) 4 4 C 3 1.343052( 3) 2 119.263( 43) 1 -0.327( 82) 0 5 5 C 4 1.363845( 4) 3 121.468( 44) 2 0.762( 83) 0 6 6 C 1 1.406194( 5) 2 121.290( 45) 3 -1.653( 84) 0 7 7 C 6 1.524977( 6) 1 122.665( 46) 2 176.575( 85) 0 8 8 Si 7 1.935806( 7) 6 117.701( 47) 1 543.742( 86) 0 9 9 C 8 1.894558( 8) 7 109.773( 48) 6 309.063( 87) 0 10 10 C 8 1.883403( 9) 7 109.390( 49) 6 194.907( 88) 0 11 11 C 8 1.882635( 10) 7 111.217( 50) 6 72.232( 89) 0 12 12 Si 7 1.961322( 11) 6 113.316( 51) 1 330.000( 90) 0 13 13 C 12 1.878542( 12) 7 112.570( 52) 6 197.343( 91) 0 14 14 C 12 1.894538( 13) 7 108.502( 53) 6 78.899( 92) 0 15 15 C 12 1.884597( 14) 7 109.541( 54) 6 316.801( 93) 0 16 16 C 3 1.495433( 15) 2 120.960( 55) 1 179.173( 94) 0 17 17 H 1 1.065437( 16) 2 117.588( 56) 3 179.903( 95) 0 18 18 H 2 1.068697( 17) 1 121.649( 57) 6 178.937( 96) 0 19 19 H 4 1.069497( 18) 3 116.778( 58) 2 181.101( 97) 0 20 20 H 5 1.063846( 19) 4 117.745( 59) 3 181.203( 98) 0 21 21 H 7 1.103815( 20) 6 103.155( 60) 1 434.887( 99) 0 22 22 H 9 1.088429( 21) 8 108.334( 61) 7 194.949(100) 0 23 23 H 9 1.084778( 22) 8 116.227( 62) 7 74.970(101) 0 24 24 H 9 1.088878( 23) 8 110.894( 63) 7 311.835(102) 0 25 25 H 10 1.088252( 24) 8 108.393( 64) 7 157.830(103) 0 26 26 H 10 1.088540( 25) 8 112.454( 65) 7 40.029(104) 0 27 27 H 10 1.082618( 26) 8 113.790( 66) 7 276.958(105) 0 28 28 H 11 1.088315( 27) 8 109.956( 67) 7 177.517(106) 0 29 29 H 11 1.088099( 28) 8 111.305( 68) 7 58.982(107) 0 30 30 H 11 1.087398( 29) 8 113.717( 69) 7 297.657(108) 0 31 31 H 13 1.089280( 30) 12 107.505( 70) 7 178.114(109) 0 32 32 H 13 1.085770( 31) 12 113.228( 71) 7 60.140(110) 0 33 33 H 13 1.085028( 32) 12 113.282( 72) 7 296.313(111) 0 34 34 H 14 1.087939( 33) 12 109.091( 73) 7 153.544(112) 0 35 35 H 14 1.088332( 34) 12 112.389( 74) 7 35.270(113) 0 36 36 H 14 1.087821( 35) 12 114.218( 75) 7 272.366(114) 0 37 37 H 15 1.083408( 36) 12 114.914( 76) 7 61.482(115) 0 38 38 H 15 1.089177( 37) 12 110.292( 77) 7 -60.498(116) 0 39 39 H 15 1.088527( 38) 12 109.364( 78) 7 182.322(117) 0 40 40 H 16 1.079441( 39) 3 109.066( 79) 2 -107.879(118) 0 41 41 H 16 1.078917( 40) 3 108.990( 80) 2 131.298(119) 0 42 42 H 16 1.077712( 41) 3 108.797( 81) 2 11.979(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.363180 3 7 0 1.145559 0.000000 2.065509 4 6 0 2.317645 -0.006686 1.409795 5 6 0 2.371101 0.001998 0.047027 6 6 0 1.201164 0.034667 -0.730332 7 6 0 1.241147 -0.040915 -2.252909 8 14 0 2.978060 -0.092591 -3.106025 9 6 0 4.056658 1.320033 -2.449925 10 6 0 2.783665 0.275122 -4.942926 11 6 0 3.816735 -1.757551 -2.843632 12 14 0 -0.241145 -1.072420 -3.018148 13 6 0 0.085339 -1.596298 -4.792375 14 6 0 -1.789007 0.019903 -3.033178 15 6 0 -0.506688 -2.640047 -2.006348 16 6 0 1.131211 0.018504 3.560759 17 1 0 -0.944298 -0.001600 -0.493412 18 1 0 -0.909706 -0.009368 1.923948 19 1 0 3.204184 -0.024764 2.007747 20 1 0 3.330886 -0.023781 -0.411140 21 1 0 0.906021 0.963981 -2.563203 22 1 0 4.908601 1.438493 -3.116887 23 1 0 4.459564 1.191380 -1.450996 24 1 0 3.512459 2.263058 -2.464290 25 1 0 3.738919 0.629688 -5.325111 26 1 0 2.056912 1.062512 -5.134675 27 1 0 2.503235 -0.587652 -5.533723 28 1 0 4.770430 -1.779711 -3.367467 29 1 0 3.213705 -2.571080 -3.241734 30 1 0 4.018893 -1.985770 -1.799849 31 1 0 -0.768133 -2.187596 -5.121741 32 1 0 0.965726 -2.222791 -4.898774 33 1 0 0.178068 -0.759271 -5.476533 34 1 0 -2.450961 -0.311920 -3.830249 35 1 0 -1.557163 1.064708 -3.230907 36 1 0 -2.371641 -0.019134 -2.115372 37 1 0 -0.774240 -2.474287 -0.969665 38 1 0 0.390967 -3.256698 -2.022603 39 1 0 -1.302327 -3.230303 -2.457400 40 1 0 1.448339 0.991397 3.904417 41 1 0 1.795314 -0.748533 3.927750 42 1 0 0.128340 -0.181514 3.900918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363180 0.000000 3 N 2.361913 1.343715 0.000000 4 C 2.712756 2.318123 1.343052 0.000000 5 C 2.371569 2.711897 2.361404 1.363845 0.000000 6 C 1.406194 2.413874 2.796608 2.414205 1.405029 7 C 2.572493 3.823378 4.319670 3.817777 2.562878 8 Si 4.304045 5.371332 5.487386 4.564665 3.212333 9 C 4.919460 5.721776 5.532280 4.436416 3.288325 10 C 5.679525 6.898656 7.202586 6.376023 5.014423 11 C 5.073726 5.945899 5.858654 4.837814 3.679915 12 Si 3.212080 4.517109 5.377416 5.223971 4.168153 13 C 5.051961 6.359741 7.120590 6.780632 5.585612 14 C 3.521521 4.746463 5.882915 6.050232 5.176339 15 C 3.354402 4.310487 5.126382 5.155723 4.413437 16 C 3.736172 2.471706 1.495433 2.456604 3.726113 17 H 1.065437 2.082939 3.303874 3.776572 3.359160 18 H 2.128198 1.068697 2.060156 3.268050 3.779770 19 H 3.781330 3.268466 2.059584 1.069497 2.130532 20 H 3.356249 3.774067 3.303031 2.083928 1.063846 21 H 2.884466 4.143262 4.734090 4.326614 3.144069 22 H 5.989876 6.799605 6.564067 5.412250 4.302647 23 H 4.838645 5.406171 4.976728 3.769258 2.832027 24 H 4.850930 5.666421 5.589519 4.646273 3.566763 25 H 6.537035 7.688255 7.857690 6.912594 5.578959 26 H 5.632469 6.897966 7.334995 6.636359 5.298437 27 H 6.101935 7.360624 7.741895 6.970252 5.613369 28 H 6.104442 6.950065 6.769364 5.655264 4.537624 29 H 5.239007 6.176049 6.249361 5.386628 4.259889 30 H 4.830553 5.486305 5.209638 4.136767 3.174491 31 H 5.622085 6.886930 7.752700 7.545817 6.431584 32 H 5.465475 6.714573 7.312617 6.821792 5.602295 33 H 5.531782 6.884031 7.641658 7.250220 5.991547 34 H 4.557994 5.751192 6.913191 7.091603 6.195490 35 H 3.741272 4.966286 6.040723 6.139881 5.225463 36 H 3.178026 4.210151 5.463592 5.866546 5.212487 37 H 2.767995 3.487651 4.361193 4.616345 4.130233 38 H 3.853551 4.714070 5.280923 5.104509 4.338594 39 H 4.262597 5.169889 6.073196 6.200895 5.496726 40 H 4.280774 3.088437 2.110954 2.824004 4.087770 41 H 4.382998 3.218769 2.109603 2.676427 3.994351 42 H 3.907247 2.547456 2.106278 3.321040 4.462749 6 7 8 9 10 6 C 0.000000 7 C 1.524977 0.000000 8 Si 2.969423 1.935806 0.000000 9 C 3.572536 3.133384 1.894558 0.000000 10 C 4.506449 3.116959 1.883403 2.987876 0.000000 11 C 3.810419 3.151103 1.882635 3.111927 3.099359 12 Si 2.922328 1.961322 3.366165 4.951547 3.830159 13 C 4.517223 3.194369 3.670523 5.455587 3.287224 14 C 3.774181 3.129592 4.768950 6.016836 4.962016 15 C 3.420390 3.141848 4.454468 6.058310 5.286599 16 C 4.291691 5.815011 6.918758 6.810326 8.666552 17 H 2.158808 2.805983 4.713694 5.530299 5.811407 18 H 3.391594 4.698222 6.357851 6.750025 7.802300 19 H 3.393036 4.691158 5.119219 4.733500 6.969837 20 H 2.154302 2.785573 2.718755 2.547395 4.574481 21 H 2.076091 1.103815 2.388378 3.172714 3.108562 22 H 4.627252 4.047879 2.464006 1.088429 3.033679 23 H 3.531928 3.538337 2.565650 1.084778 3.980169 24 H 3.648894 3.242196 2.499298 1.088878 3.259857 25 H 5.282637 4.015843 2.454574 2.973925 1.088252 26 H 4.602935 3.191802 2.509620 3.357556 1.088540 27 H 5.015499 3.557461 2.522748 3.944895 1.082618 28 H 4.794383 4.089192 2.475341 3.310553 3.263686 29 H 4.140940 3.357156 2.493361 4.059346 3.343629 30 H 3.628448 3.421053 2.524590 3.369326 4.064032 31 H 5.301043 4.107997 4.741953 6.536105 4.325763 32 H 4.746310 3.440500 3.435285 5.301162 3.089728 33 H 4.919704 3.469571 3.728770 5.341097 2.853742 34 H 4.802877 4.024065 5.481502 6.849647 5.383677 35 H 3.862930 3.163766 4.682219 5.673632 4.732572 36 H 3.832254 3.615470 5.441148 6.574825 5.887175 37 H 3.202241 3.410249 4.931152 6.318671 6.000395 38 H 3.627597 3.334233 4.228288 5.879316 5.169821 39 H 4.462091 4.084516 5.346743 7.030244 5.929686 40 H 4.738916 6.246700 7.256816 6.876699 8.976170 41 H 4.760687 6.245668 7.162621 7.075830 8.984075 42 H 4.758798 6.255213 7.564791 7.617054 9.245152 11 12 13 14 15 11 C 0.000000 12 Si 4.119010 0.000000 13 C 4.212709 1.878542 0.000000 14 C 5.883843 1.894538 3.036453 0.000000 15 C 4.491306 1.884597 3.033456 3.126349 0.000000 16 C 7.168168 6.808487 8.571831 7.211635 6.383047 17 H 5.592345 2.831143 4.699393 2.676641 3.072764 18 H 6.937233 5.099153 6.972621 5.034593 4.746590 19 H 5.187836 6.182838 7.644512 7.095412 6.059970 20 H 3.026388 4.544837 5.674646 5.752417 4.910856 21 H 3.994701 2.381155 3.492529 2.894017 3.910864 22 H 3.388441 5.730124 5.939787 6.846704 6.869727 23 H 3.323983 5.447699 6.170074 6.551359 6.296977 24 H 4.049911 5.051902 5.662134 5.784541 6.356390 25 H 3.444227 4.905115 4.311318 6.015210 6.303216 26 H 4.037153 3.784004 3.327693 4.504932 5.483377 27 H 3.214115 3.754295 2.722716 5.004516 5.070930 28 H 1.088315 5.073280 4.900417 6.810035 5.517318 29 H 1.088099 3.772527 3.625101 5.637713 3.920747 30 H 1.087398 4.523979 4.957797 6.267019 4.577292 31 H 5.137678 2.438532 1.089280 3.205827 3.158914 32 H 3.545181 2.513293 1.085770 4.012315 3.272344 33 H 4.600938 2.513455 1.085028 3.232101 4.006045 34 H 6.507478 2.474097 3.001355 1.087939 3.539349 35 H 6.082261 2.518827 3.495275 1.088332 4.040824 36 H 6.469038 2.542328 3.961129 1.087821 3.218559 37 H 5.010241 2.538839 4.015327 3.392465 1.083408 38 H 3.828501 2.482286 3.243760 4.063208 1.089177 39 H 5.340690 2.469211 3.169810 3.336498 1.088527 40 H 7.661735 7.418599 9.175409 7.717153 7.207404 41 H 7.138338 7.245521 8.926550 7.867171 6.640072 42 H 7.847108 6.985965 8.807769 7.197116 6.429886 16 17 18 19 20 16 C 0.000000 17 H 4.554607 0.000000 18 H 2.616346 2.417620 0.000000 19 H 2.590547 4.844196 4.114772 0.000000 20 H 4.540522 4.276033 4.841019 2.422203 0.000000 21 H 6.200608 2.939398 4.937488 5.210830 3.389251 22 H 7.802307 6.573653 7.833199 5.595358 3.456659 23 H 6.129540 5.616217 6.454541 3.875292 1.957507 24 H 6.856353 5.373613 6.631447 5.032720 3.078640 25 H 9.280753 6.758428 8.635216 7.381399 4.973995 26 H 8.806671 5.628580 7.731358 7.315230 5.011469 27 H 9.217346 6.134628 8.221887 7.594862 5.219560 28 H 8.029808 6.639276 7.962231 5.867358 3.727659 29 H 7.570775 5.607538 7.088664 5.834455 3.809819 30 H 6.410300 5.502451 6.485670 4.359712 2.500253 31 H 9.157521 5.121624 7.376073 8.443147 6.608617 32 H 8.752970 5.290472 7.413907 7.585647 5.528877 33 H 9.120639 5.163842 7.517494 8.106252 6.011607 34 H 8.219984 3.674345 5.964712 8.132977 6.723324 35 H 7.378931 3.001082 5.305220 7.162462 5.747079 36 H 6.670071 2.160641 4.295749 6.934693 5.951743 37 H 5.510852 2.523869 3.803574 5.540126 4.813418 38 H 6.515277 3.836276 5.273723 5.882457 4.657433 39 H 7.259139 3.796045 5.452044 7.107859 5.994633 40 H 1.079441 5.104083 3.237926 2.777217 4.816493 41 H 1.078917 5.254527 3.446552 2.489009 4.659315 42 H 1.077712 4.526926 2.239550 3.615173 5.373548 21 22 23 24 25 21 H 0.000000 22 H 4.068461 0.000000 23 H 3.730467 1.742955 0.000000 24 H 2.913915 1.747857 1.752788 0.000000 25 H 3.970541 2.626514 3.980402 3.302042 0.000000 26 H 2.818994 3.513540 4.399868 3.269692 1.747211 27 H 3.712499 3.966377 4.864241 4.308886 1.747098 28 H 4.807114 3.230900 3.549209 4.329226 3.271328 29 H 4.275800 4.354875 4.349140 4.905361 3.855026 30 H 4.355883 3.775148 3.226480 4.330184 4.398463 31 H 4.391054 7.028035 7.226387 6.722636 5.319020 32 H 3.951452 5.668014 5.979184 5.703981 4.001125 33 H 3.462226 5.725036 6.192027 5.415371 3.825153 34 H 3.808235 7.598420 7.461643 6.637675 6.437068 35 H 2.554065 6.477563 6.275757 5.265435 5.711691 36 H 3.451107 7.491972 6.969369 6.320821 6.932701 37 H 4.145399 7.226001 6.407925 6.561412 6.998084 38 H 4.286218 6.606912 6.055214 6.356611 6.100766 39 H 4.741310 7.797962 7.332361 7.304740 6.966883 40 H 6.490375 7.840409 6.147188 6.814554 9.516395 41 H 6.771707 8.006406 6.308121 7.271619 9.554712 42 H 6.610734 8.644356 7.020492 7.612099 9.940520 26 27 28 29 30 26 H 0.000000 27 H 1.755415 0.000000 28 H 4.308646 3.354675 0.000000 29 H 4.257274 3.113192 1.750848 0.000000 30 H 4.925693 4.265415 1.750627 1.752127 0.000000 31 H 4.306304 3.664887 5.824048 4.420014 5.830208 32 H 3.469805 2.332546 4.125166 2.814337 4.356758 33 H 2.639283 2.332193 5.155507 4.182352 5.456578 34 H 4.889939 5.246132 7.383567 6.126875 6.984505 35 H 4.084835 4.951776 6.938862 5.998354 6.515040 36 H 5.467928 5.981032 7.461672 6.243173 6.693739 37 H 6.153997 5.927213 6.080729 4.590792 4.888965 38 H 5.578166 4.890137 4.813507 3.150270 3.850549 39 H 6.072936 5.561444 6.309581 4.630799 5.504236 40 H 9.059835 9.627289 8.461420 8.177728 6.928920 41 H 9.245316 9.489283 7.945743 7.532265 6.267412 42 H 9.322496 9.737428 8.771126 8.139225 7.133757 31 32 33 34 35 31 H 0.000000 32 H 1.748491 0.000000 33 H 1.749654 1.759575 0.000000 34 H 2.831611 4.057946 3.134033 0.000000 35 H 3.843866 4.467035 3.373538 1.747338 0.000000 36 H 4.038776 4.872520 4.283249 1.741499 1.755707 37 H 4.161966 4.304489 4.915285 3.958556 4.272080 38 H 3.477233 3.109931 4.267564 4.473909 4.891806 39 H 2.910552 3.481300 4.172857 3.423600 4.371542 40 H 9.822946 9.384034 9.627079 8.759466 7.742820 41 H 9.515012 8.987167 9.542334 8.854831 8.110075 42 H 9.286356 9.072078 9.395364 8.151119 7.433499 36 37 38 39 40 36 H 0.000000 37 H 3.145172 0.000000 38 H 4.257044 1.754580 0.000000 39 H 3.401768 1.750369 1.748425 0.000000 40 H 7.200784 6.380243 7.368440 8.115518 0.000000 41 H 7.376643 5.793575 6.608311 7.518291 1.774343 42 H 6.517056 5.458392 6.679358 7.195147 1.765822 41 42 41 H 0.000000 42 H 1.760975 0.000000 Interatomic angles: C1-C2-N3=121.512 C2-N3-C4=119.2632 N3-C4-C5=121.4676 C2-C1-C6=121.2899 C1-C6-C7=122.6649 C6-C7-Si8=117.701 C7-Si8-C9=109.7731 C7-Si8-C10=109.3902 C9-Si8-C10=104.5334 C7-Si8-C11=111.2166 C9-Si8-C11=110.9484 C10-Si8-C11=110.7676 C6-C7-Si12=113.316 Si8-C7-Si12=119.4803 C7-Si12-C13=112.5703 C7-Si12-C14=108.5017 C13-Si12-C14=107.1749 C7-Si12-C15=109.5413 C13-Si12-C15=107.4326 C14-Si12-C15=111.6375 C2-N3-C16=120.9596 C4-N3-C16=119.7754 C2-C1-H17=117.5878 C6-C1-H17=121.1036 C1-C2-H18=121.6495 N3-C2-H18=116.8361 N3-C4-H19=116.7776 C5-C4-H19=121.7539 C4-C5-H20=117.745 C6-C7-H21=103.155 Si8-C7-H21= 99.9524 Si12-C7-H21= 98.0281 Si8-C9-H22=108.3342 Si8-C9-H23=116.2268 H22-C9-H23=106.6466 Si8-C9-H24=110.8945 H22-C9-H24=106.7891 H23-C9-H24=107.4869 Si8-C10-H25=108.3929 Si8-C10-H26=112.4538 H25-C10-H26=106.7686 Si8-C10-H27=113.7897 H25-C10-H27=107.18 H26-C10-H27=107.9021 Si8-C11-H28=109.956 Si8-C11-H29=111.3051 H28-C11-H29=107.1171 Si8-C11-H30=113.7167 H28-C11-H30=107.1475 H29-C11-H30=107.2961 Si12-C13-H31=107.505 Si12-C13-H32=113.2276 H31-C13-H32=107.0054 Si12-C13-H33=113.2816 H31-C13-H33=107.1614 H32-C13-H33=108.3025 Si12-C14-H34=109.091 Si12-C14-H35=112.3895 H34-C14-H35=106.8168 Si12-C14-H36=114.2178 H34-C14-H36=106.3384 H35-C14-H36=107.5677 Si12-C15-H37=114.9138 Si12-C15-H38=110.2918 H37-C15-H38=107.724 Si12-C15-H39=109.3644 H37-C15-H39=107.3949 H38-C15-H39=106.8111 N3-C16-H40=109.0663 N3-C16-H41=108.99 H40-C16-H41=110.5871 N3-C16-H42=108.7975 H40-C16-H42=109.8876 H41-C16-H42=109.4799 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.704587 1.092180 -0.525818 2 6 0 3.056742 1.043165 -0.359886 3 7 0 3.676918 -0.085792 0.022748 4 6 0 2.947542 -1.189703 0.253361 5 6 0 1.593163 -1.194511 0.093024 6 6 0 0.903719 -0.048038 -0.336364 7 6 0 -0.617373 -0.011754 -0.438916 8 14 0 -1.585118 -1.640816 -0.042719 9 6 0 -0.853833 -3.078528 -1.036477 10 6 0 -3.354491 -1.485072 -0.669034 11 6 0 -1.560566 -2.016379 1.801912 12 14 0 -1.388822 1.717672 0.071706 13 6 0 -3.227048 1.605956 0.442337 14 6 0 -1.182485 2.919603 -1.378142 15 6 0 -0.536705 2.353204 1.627887 16 6 0 5.163030 -0.130643 0.183306 17 1 0 1.278030 2.020143 -0.829283 18 1 0 3.672692 1.901957 -0.518617 19 1 0 3.479524 -2.060553 0.573422 20 1 0 1.071847 -2.095913 0.310908 21 1 0 -0.794306 0.055570 -1.526376 22 1 0 -1.559485 -3.906804 -1.010174 23 1 0 0.096233 -3.468485 -0.687116 24 1 0 -0.729953 -2.803988 -2.082870 25 1 0 -3.759078 -2.485789 -0.807475 26 1 0 -3.411174 -0.986962 -1.635261 27 1 0 -4.014925 -0.964651 0.012911 28 1 0 -2.146222 -2.910513 2.006755 29 1 0 -2.003014 -1.205145 2.376455 30 1 0 -0.563357 -2.188109 2.200054 31 1 0 -3.560606 2.597028 0.747372 32 1 0 -3.458988 0.927841 1.257971 33 1 0 -3.821505 1.319056 -0.418822 34 1 0 -1.964740 3.674101 -1.328958 35 1 0 -1.281304 2.426032 -2.343073 36 1 0 -0.237421 3.458310 -1.380150 37 1 0 0.527349 2.529710 1.525868 38 1 0 -0.679319 1.652598 2.449544 39 1 0 -0.994714 3.292653 1.932113 40 1 0 5.587763 -0.706762 -0.624705 41 1 0 5.399918 -0.580096 1.135114 42 1 0 5.545794 0.876443 0.156212 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5474292 0.3068698 0.2280944 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1417.6986836008 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65596696 A.U. after 12 cycles Convg = 0.6659D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000498728 0.010314450 -0.002131513 2 6 0.000496706 0.000012605 0.000990115 3 7 -0.000658711 0.000086470 0.000017033 4 6 0.000024064 0.000598458 -0.000205148 5 6 -0.000271919 0.000222208 0.000550712 6 6 0.005070362 -0.022682464 0.001828609 7 6 -0.009194114 0.018377210 -0.001903250 8 14 -0.000259118 -0.001492142 -0.000629364 9 6 0.000618006 0.000330049 -0.000158804 10 6 0.000313378 0.000464632 -0.000079589 11 6 -0.000059200 -0.000000262 -0.000182443 12 14 0.004955960 -0.004299558 0.001985838 13 6 -0.000456807 -0.000450110 0.000109358 14 6 -0.000166164 -0.000606140 0.000934798 15 6 0.000434493 -0.001289190 -0.002572539 16 6 -0.000127912 -0.000075280 -0.000029609 17 1 -0.000013035 0.000067384 -0.000730439 18 1 -0.000059142 0.000009125 -0.000085131 19 1 -0.000007080 -0.000109456 0.000013232 20 1 -0.001624541 -0.000704246 0.001484699 21 1 0.000781776 0.000743573 -0.000102350 22 1 -0.000070545 -0.000028614 -0.000052758 23 1 0.000977101 0.000704807 -0.001185095 24 1 -0.000030537 0.000121167 -0.000026886 25 1 0.000076214 -0.000028553 0.000079258 26 1 0.000104901 -0.000080940 0.000039118 27 1 0.000453839 0.000126209 0.000178640 28 1 0.000018987 -0.000122090 0.000030789 29 1 -0.000089768 -0.000072101 -0.000018415 30 1 -0.000279939 0.000257247 0.000265403 31 1 -0.000001384 -0.000051974 -0.000007756 32 1 -0.000096849 -0.000029231 -0.000050003 33 1 -0.000359342 -0.000344440 0.000277770 34 1 -0.000013520 -0.000358362 -0.000005612 35 1 0.000253755 -0.000224565 -0.000295957 36 1 0.000382467 -0.000025749 0.000034480 37 1 -0.000244015 0.000365262 0.000898283 38 1 -0.000175587 0.000278908 0.000397619 39 1 -0.000258112 0.000013331 0.000366282 40 1 0.000043295 0.000001687 -0.000045793 41 1 0.000017395 0.000008756 -0.000015301 42 1 -0.000006635 -0.000028072 0.000031719 ------------------------------------------------------------------- Cartesian Forces: Max 0.022682464 RMS 0.003029769 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.002707( 1) 3 N 2 -0.001285( 2) 1 0.005827( 42) 4 C 3 -0.002540( 3) 2 -0.001610( 43) 1 -0.002337( 82) 0 5 C 4 -0.002111( 4) 3 -0.003365( 44) 2 -0.000995( 83) 0 6 C 1 0.001957( 5) 2 0.012878( 45) 3 -0.001672( 84) 0 7 C 6 0.000999( 6) 1 -0.014682( 46) 2 0.000796( 85) 0 8 Si 7 0.002353( 7) 6 0.005724( 47) 1 0.001631( 86) 0 9 C 8 0.001198( 8) 7 0.007453( 48) 6 -0.005438( 87) 0 10 C 8 -0.000216( 9) 7 0.003566( 49) 6 0.001793( 88) 0 11 C 8 -0.000225( 10) 7 -0.002069( 50) 6 -0.000305( 89) 0 12 Si 7 -0.000331( 11) 6 -0.010500( 51) 1 -0.029481( 90) 0 13 C 12 -0.000226( 12) 7 0.004546( 52) 6 0.001073( 91) 0 14 C 12 -0.001079( 13) 7 0.001358( 53) 6 -0.002530( 92) 0 15 C 12 0.000071( 14) 7 0.002423( 54) 6 -0.001320( 93) 0 16 C 3 -0.000059( 15) 2 -0.000066( 55) 1 0.000175( 94) 0 17 H 1 0.000350( 16) 2 0.001291( 56) 3 0.000120( 95) 0 18 H 2 0.000006( 17) 1 -0.000209( 57) 6 -0.000017( 96) 0 19 H 4 0.000003( 18) 3 -0.000031( 58) 2 0.000197( 97) 0 20 H 5 -0.002088( 19) 4 -0.001317( 59) 3 0.001320( 98) 0 21 H 7 0.000468( 20) 6 -0.000044( 60) 1 0.001985( 99) 0 22 H 9 -0.000026( 21) 8 -0.000155( 61) 7 0.000092( 100) 0 23 H 9 -0.000812( 22) 8 0.002354( 62) 7 0.001723( 101) 0 24 H 9 0.000121( 23) 8 0.000045( 63) 7 -0.000070( 102) 0 25 H 10 0.000030( 24) 8 -0.000217( 64) 7 0.000058( 103) 0 26 H 10 -0.000135( 25) 8 -0.000029( 65) 7 0.000044( 104) 0 27 H 10 -0.000316( 26) 8 -0.000155( 66) 7 -0.000721( 105) 0 28 H 11 0.000004( 27) 8 0.000261( 67) 7 -0.000019( 106) 0 29 H 11 0.000110( 28) 8 -0.000042( 68) 7 -0.000060( 107) 0 30 H 11 0.000149( 29) 8 -0.000842( 69) 7 0.000298( 108) 0 31 H 13 0.000032( 30) 12 0.000026( 70) 7 -0.000079( 109) 0 32 H 13 -0.000057( 31) 12 0.000136( 71) 7 0.000135( 110) 0 33 H 13 -0.000472( 32) 12 -0.000095( 72) 7 -0.000597( 111) 0 34 H 14 0.000122( 33) 12 -0.000512( 73) 7 0.000442( 112) 0 35 H 14 -0.000108( 34) 12 -0.000653( 74) 7 0.000571( 113) 0 36 H 14 -0.000175( 35) 12 -0.000577( 75) 7 0.000369( 114) 0 37 H 15 0.000976( 36) 12 -0.000447( 76) 7 0.000023( 115) 0 38 H 15 -0.000309( 37) 12 0.000248( 77) 7 0.000765( 116) 0 39 H 15 0.000030( 38) 12 0.000462( 78) 7 -0.000750( 117) 0 40 H 16 0.000000( 39) 3 -0.000099( 79) 2 -0.000077( 118) 0 41 H 16 -0.000001( 40) 3 -0.000033( 80) 2 0.000036( 119) 0 42 H 16 0.000021( 41) 3 0.000053( 81) 2 0.000051( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.029480571 RMS 0.003719289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 6 out of a maximum of 130 on scan point 18 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 5 6 Eigenvalues --- 0.00057 0.00223 0.00421 0.00650 0.00802 Eigenvalues --- 0.00878 0.01031 0.01690 0.03626 0.04166 Eigenvalues --- 0.04755 0.07202 0.07726 0.07786 0.07864 Eigenvalues --- 0.08045 0.08224 0.08243 0.08321 0.08507 Eigenvalues --- 0.09037 0.09136 0.09325 0.09417 0.09581 Eigenvalues --- 0.10548 0.11039 0.13027 0.13469 0.15852 Eigenvalues --- 0.17161 0.17780 0.17884 0.18323 0.18727 Eigenvalues --- 0.18816 0.19523 0.19726 0.19915 0.20183 Eigenvalues --- 0.20618 0.21017 0.21743 0.22013 0.22731 Eigenvalues --- 0.23253 0.24457 0.26561 0.28327 0.29189 Eigenvalues --- 0.29938 0.30201 0.30273 0.30681 0.31166 Eigenvalues --- 0.31594 0.31713 0.31906 0.32369 0.32592 Eigenvalues --- 0.33085 0.33179 0.33341 0.33694 0.33884 Eigenvalues --- 0.34057 0.34200 0.34474 0.35109 0.35150 Eigenvalues --- 0.35546 0.36027 0.36403 0.36800 0.37616 Eigenvalues --- 0.38114 0.38351 0.38382 0.38407 0.38445 Eigenvalues --- 0.38479 0.38507 0.38529 0.38592 0.38624 Eigenvalues --- 0.38674 0.38822 0.39031 0.39275 0.39290 Eigenvalues --- 0.39490 0.39806 0.40160 0.40585 0.40717 Eigenvalues --- 0.40835 0.41169 0.41249 0.41312 0.41611 Eigenvalues --- 0.42945 0.43873 0.45709 0.47260 0.49072 Eigenvalues --- 0.50271 0.51610 0.52022 0.55577 0.56548 Eigenvalues --- 0.61476 0.64982 0.68257 0.76440 0.83569 Eigenvalues --- 0.99893 2.14656 3.48291 24.157001000.00000 RFO step: Lambda=-4.08585792D-03. Quartic linear search produced a step of 0.08496. Maximum step size ( 0.071) exceeded in Quadratic search. -- Step size scaled by 0.144 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57604 0.00271 0.00001 0.00025 0.00026 2.57629 r2 2.53925 -0.00129 -0.00002 -0.00045 -0.00047 2.53878 r3 2.53800 -0.00254 -0.00002 -0.00036 -0.00038 2.53763 r4 2.57729 -0.00211 0.00000 0.00063 0.00063 2.57793 r5 2.65732 0.00196 -0.00001 -0.00019 -0.00020 2.65712 r6 2.88179 0.00100 0.00023 0.00389 0.00412 2.88591 r7 3.65814 0.00235 0.00009 0.00275 0.00284 3.66098 r8 3.58020 0.00120 0.00006 0.00157 0.00163 3.58183 r9 3.55912 -0.00022 0.00001 0.00039 0.00040 3.55951 r10 3.55767 -0.00022 -0.00005 -0.00024 -0.00029 3.55738 r11 3.70636 -0.00033 0.00007 0.00098 0.00105 3.70741 r12 3.54993 -0.00023 0.00000 0.00005 0.00005 3.54998 r13 3.58016 -0.00108 0.00009 -0.00050 -0.00041 3.57974 r14 3.56137 0.00007 0.00004 0.00107 0.00111 3.56248 r15 2.82596 -0.00006 0.00001 0.00007 0.00008 2.82604 r16 2.01338 0.00035 -0.00003 -0.00032 -0.00035 2.01304 r17 2.01954 0.00001 0.00000 -0.00003 -0.00003 2.01952 r18 2.02106 0.00000 0.00000 0.00002 0.00002 2.02108 r19 2.01038 -0.00209 0.00000 -0.00129 -0.00129 2.00909 r20 2.08591 0.00047 0.00010 -0.00063 -0.00054 2.08537 r21 2.05683 -0.00003 -0.00001 0.00015 0.00014 2.05698 r22 2.04993 -0.00081 0.00000 -0.00029 -0.00029 2.04964 r23 2.05768 0.00012 0.00000 0.00004 0.00004 2.05772 r24 2.05650 0.00003 0.00000 -0.00002 -0.00002 2.05648 r25 2.05704 -0.00014 0.00000 -0.00014 -0.00013 2.05691 r26 2.04585 -0.00032 -0.00002 -0.00033 -0.00034 2.04551 r27 2.05662 0.00000 0.00000 -0.00015 -0.00015 2.05647 r28 2.05621 0.00011 0.00001 -0.00009 -0.00008 2.05613 r29 2.05488 0.00015 -0.00001 0.00014 0.00014 2.05502 r30 2.05844 0.00003 0.00000 0.00015 0.00015 2.05860 r31 2.05181 -0.00006 0.00002 -0.00030 -0.00028 2.05153 r32 2.05041 -0.00047 -0.00002 -0.00032 -0.00035 2.05006 r33 2.05591 0.00012 -0.00001 0.00010 0.00009 2.05600 r34 2.05665 -0.00011 0.00000 -0.00011 -0.00010 2.05655 r35 2.05568 -0.00017 0.00003 -0.00032 -0.00028 2.05540 r36 2.04734 0.00098 -0.00010 0.00072 0.00062 2.04796 r37 2.05825 -0.00031 0.00004 -0.00048 -0.00044 2.05780 r38 2.05702 0.00003 0.00001 -0.00002 -0.00001 2.05701 r39 2.03985 0.00000 0.00000 -0.00001 -0.00002 2.03983 r40 2.03886 0.00000 0.00000 0.00003 0.00003 2.03888 r41 2.03658 0.00002 0.00000 -0.00004 -0.00004 2.03654 a1 2.12078 0.00583 0.00003 -0.00066 -0.00063 2.12016 a2 2.08153 -0.00161 -0.00001 -0.00041 -0.00042 2.08111 a3 2.12001 -0.00336 -0.00002 0.00059 0.00057 2.12058 a4 2.11691 0.01288 0.00002 0.00115 0.00117 2.11808 a5 2.14091 -0.01468 0.00040 -0.00730 -0.00690 2.13401 a6 2.05427 0.00572 -0.00010 0.00108 0.00098 2.05525 a7 1.91590 0.00745 0.00001 0.00698 0.00699 1.92290 a8 1.90922 0.00357 0.00016 0.00220 0.00236 1.91158 a9 1.94110 -0.00207 -0.00002 -0.00412 -0.00415 1.93695 a10 1.97774 -0.01050 0.00087 -0.00793 -0.00706 1.97068 a11 1.96472 0.00455 0.00016 0.00780 0.00797 1.97269 a12 1.89371 0.00136 -0.00045 0.00403 0.00358 1.89730 a13 1.91186 0.00242 0.00023 0.00139 0.00162 1.91348 a14 2.11114 -0.00007 0.00002 0.00056 0.00058 2.11172 a15 2.05229 0.00129 -0.00016 -0.00004 -0.00020 2.05209 a16 2.12318 -0.00021 -0.00002 -0.00005 -0.00007 2.12311 a17 2.03815 -0.00003 0.00001 -0.00001 0.00001 2.03816 a18 2.05504 -0.00132 -0.00005 -0.00159 -0.00164 2.05340 a19 1.80040 -0.00004 -0.00049 0.00212 0.00163 1.80203 a20 1.89079 -0.00016 -0.00004 -0.00443 -0.00447 1.88632 a21 2.02854 0.00235 0.00008 0.00532 0.00540 2.03394 a22 1.93547 0.00005 0.00001 0.00061 0.00062 1.93610 a23 1.89181 -0.00022 -0.00007 -0.00190 -0.00198 1.88984 a24 1.96269 -0.00003 0.00006 0.00078 0.00084 1.96353 a25 1.98600 -0.00015 0.00003 0.00100 0.00103 1.98704 a26 1.91909 0.00026 0.00001 0.00157 0.00158 1.92067 a27 1.94264 -0.00004 -0.00011 0.00029 0.00018 1.94282 a28 1.98473 -0.00084 0.00005 -0.00263 -0.00258 1.98215 a29 1.87632 0.00003 -0.00007 -0.00310 -0.00317 1.87315 a30 1.97620 0.00014 -0.00009 0.00106 0.00097 1.97716 a31 1.97714 -0.00009 0.00013 0.00198 0.00212 1.97925 a32 1.90400 -0.00051 0.00016 -0.00171 -0.00155 1.90245 a33 1.96157 -0.00065 -0.00016 -0.00133 -0.00149 1.96008 a34 1.99348 -0.00058 0.00020 0.00213 0.00233 1.99581 a35 2.00562 -0.00045 0.00052 -0.00043 0.00009 2.00571 a36 1.92496 0.00025 -0.00030 0.00192 0.00162 1.92658 a37 1.90877 0.00046 -0.00015 -0.00054 -0.00069 1.90808 a38 1.90357 -0.00010 0.00000 -0.00019 -0.00019 1.90338 a39 1.90223 -0.00003 0.00000 -0.00006 -0.00006 1.90217 a40 1.89887 0.00005 -0.00001 -0.00001 -0.00001 1.89886 d1 -0.00571 -0.00234 0.00000 0.00052 0.00052 -0.00518 d2 0.01330 -0.00100 0.00006 -0.00078 -0.00073 0.01258 d3 -0.02885 -0.00167 -0.00004 0.00027 0.00023 -0.02862 d4 3.08181 0.00080 0.00035 0.00752 0.00787 3.08968 d6 5.39417 -0.00544 -0.00112 -0.02285 -0.02397 5.37020 d7 3.40176 0.00179 -0.00094 -0.01906 -0.02000 3.38176 d8 1.26069 -0.00030 -0.00104 -0.02020 -0.02124 1.23945 d10 3.44429 0.00107 0.00045 0.00810 0.00855 3.45284 d11 1.37705 -0.00253 0.00064 0.00433 0.00497 1.38202 d12 5.52923 -0.00132 0.00032 0.00288 0.00319 5.53242 d13 3.12716 0.00018 0.00004 0.00112 0.00116 3.12832 d14 3.13990 0.00012 -0.00021 0.00279 0.00259 3.14248 d15 3.12304 -0.00002 0.00000 -0.00046 -0.00046 3.12258 d16 3.16080 0.00020 0.00001 -0.00030 -0.00029 3.16051 d17 3.16259 0.00132 -0.00010 0.00079 0.00069 3.16329 d18 7.59021 0.00198 0.00409 0.02054 0.02463 7.61484 d19 3.40250 0.00009 0.00059 0.01583 0.01642 3.41892 d20 1.30848 0.00172 0.00059 0.01758 0.01817 1.32665 d21 5.44255 -0.00007 0.00056 0.01233 0.01288 5.45543 d22 2.75465 0.00006 -0.00027 -0.01198 -0.01225 2.74241 d23 0.69864 0.00004 -0.00022 -0.01140 -0.01162 0.68702 d24 4.83384 -0.00072 -0.00029 -0.01316 -0.01345 4.82039 d25 3.09826 -0.00002 0.00025 0.00245 0.00270 3.10096 d26 1.02943 -0.00006 0.00031 0.00096 0.00127 1.03069 d27 5.19510 0.00030 0.00034 0.00262 0.00296 5.19806 d28 3.10868 -0.00008 0.00000 -0.00398 -0.00398 3.10470 d29 1.04965 0.00013 0.00011 -0.00200 -0.00189 1.04776 d30 5.17163 -0.00060 0.00004 -0.00492 -0.00487 5.16676 d31 2.67985 0.00044 0.00015 0.00342 0.00357 2.68343 d32 0.61558 0.00057 0.00011 0.00492 0.00503 0.62061 d33 4.75368 0.00037 0.00039 0.00366 0.00405 4.75773 d34 1.07306 0.00002 -0.00078 -0.01269 -0.01347 1.05959 d35 -1.05589 0.00076 -0.00090 -0.01263 -0.01352 -1.06941 d36 3.18211 -0.00075 -0.00047 -0.01459 -0.01505 3.16706 d37 -1.88284 -0.00008 -0.00048 -0.00870 -0.00918 -1.89202 d38 2.29158 0.00004 -0.00049 -0.00868 -0.00917 2.28240 d39 0.20907 0.00005 -0.00050 -0.00880 -0.00930 0.19976 d5 9.49009 0.00163 0.00306 0.02720 0.03025 9.52034 d9 5.75959 -0.02948 0.00000 0.00000 0.00000 5.75959 Item Value Threshold Converged? Maximum Force 0.014682 0.002500 NO RMS Force 0.002578 0.001667 NO Maximum Displacement 0.030254 0.010000 NO RMS Displacement 0.006895 0.006667 NO Predicted change in Energy=-5.571502D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.363315( 1) 3 3 N 2 1.343466( 2) 1 121.476( 42) 4 4 C 3 1.342853( 3) 2 119.239( 43) 1 -0.297( 82) 0 5 5 C 4 1.364179( 4) 3 121.500( 44) 2 0.721( 83) 0 6 6 C 1 1.406088( 5) 2 121.357( 45) 3 -1.640( 84) 0 7 7 C 6 1.527159( 6) 1 122.270( 46) 2 177.026( 85) 0 8 8 Si 7 1.937309( 7) 6 117.757( 47) 1 545.475( 86) 0 9 9 C 8 1.895422( 8) 7 110.174( 48) 6 307.690( 87) 0 10 10 C 8 1.883614( 9) 7 109.526( 49) 6 193.760( 88) 0 11 11 C 8 1.882483( 10) 7 110.979( 50) 6 71.015( 89) 0 12 12 Si 7 1.961877( 11) 6 112.912( 51) 1 330.000( 90) 0 13 13 C 12 1.878566( 12) 7 113.027( 52) 6 197.833( 91) 0 14 14 C 12 1.894319( 13) 7 108.707( 53) 6 79.184( 92) 0 15 15 C 12 1.885184( 14) 7 109.634( 54) 6 316.984( 93) 0 16 16 C 3 1.495476( 15) 2 120.993( 55) 1 179.240( 94) 0 17 17 H 1 1.065252( 16) 2 117.576( 56) 3 180.051( 95) 0 18 18 H 2 1.068682( 17) 1 121.646( 57) 6 178.911( 96) 0 19 19 H 4 1.069510( 18) 3 116.778( 58) 2 181.084( 97) 0 20 20 H 5 1.063163( 19) 4 117.651( 59) 3 181.243( 98) 0 21 21 H 7 1.103532( 20) 6 103.248( 60) 1 436.298( 99) 0 22 22 H 9 1.088506( 21) 8 108.078( 61) 7 195.890(100) 0 23 23 H 9 1.084623( 22) 8 116.536( 62) 7 76.011(101) 0 24 24 H 9 1.088901( 23) 8 110.930( 63) 7 312.573(102) 0 25 25 H 10 1.088240( 24) 8 108.280( 64) 7 157.128(103) 0 26 26 H 10 1.088469( 25) 8 112.502( 65) 7 39.363(104) 0 27 27 H 10 1.082435( 26) 8 113.849( 66) 7 276.188(105) 0 28 28 H 11 1.088235( 27) 8 110.047( 67) 7 177.672(106) 0 29 29 H 11 1.088059( 28) 8 111.315( 68) 7 59.054(107) 0 30 30 H 11 1.087470( 29) 8 113.569( 69) 7 297.827(108) 0 31 31 H 13 1.089362( 30) 12 107.323( 70) 7 177.886(109) 0 32 32 H 13 1.085620( 31) 12 113.283( 71) 7 60.032(110) 0 33 33 H 13 1.084844( 32) 12 113.403( 72) 7 296.034(111) 0 34 34 H 14 1.087989( 33) 12 109.002( 73) 7 153.749(112) 0 35 35 H 14 1.088278( 34) 12 112.304( 74) 7 35.559(113) 0 36 36 H 14 1.087671( 35) 12 114.351( 75) 7 272.598(114) 0 37 37 H 15 1.083736( 36) 12 114.919( 76) 7 60.710(115) 0 38 38 H 15 1.088942( 37) 12 110.385( 77) 7 -61.273(116) 0 39 39 H 15 1.088522( 38) 12 109.325( 78) 7 181.459(117) 0 40 40 H 16 1.079432( 39) 3 109.055( 79) 2 -108.405(118) 0 41 41 H 16 1.078931( 40) 3 108.987( 80) 2 130.772(119) 0 42 42 H 16 1.077690( 41) 3 108.797( 81) 2 11.446(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.363315 3 7 0 1.145786 0.000000 2.064796 4 6 0 2.317010 -0.006072 1.407946 5 6 0 2.369812 0.002387 0.044815 6 6 0 1.200226 0.034359 -0.731683 7 6 0 1.227368 -0.031893 -2.257163 8 14 0 2.956146 -0.138134 -3.125035 9 6 0 4.084686 1.253437 -2.506527 10 6 0 2.759623 0.214126 -4.964952 11 6 0 3.748249 -1.822813 -2.845441 12 14 0 -0.271178 -1.054392 -3.004036 13 6 0 0.020389 -1.594807 -4.779410 14 6 0 -1.814944 0.043438 -3.005495 15 6 0 -0.536293 -2.621632 -1.990433 16 6 0 1.133228 0.017013 3.560122 17 1 0 -0.944235 0.000841 -0.493136 18 1 0 -0.909739 -0.008739 1.924013 19 1 0 3.204200 -0.023898 2.004961 20 1 0 3.329503 -0.023550 -0.411952 21 1 0 0.919868 0.983765 -2.559924 22 1 0 4.920373 1.343219 -3.198200 23 1 0 4.513491 1.126511 -1.518385 24 1 0 3.564519 2.209999 -2.517523 25 1 0 3.719202 0.550776 -5.352432 26 1 0 2.044220 1.010311 -5.162570 27 1 0 2.465548 -0.649824 -5.546997 28 1 0 4.698433 -1.880401 -3.372784 29 1 0 3.119765 -2.623918 -3.228991 30 1 0 3.947781 -2.041204 -1.798979 31 1 0 -0.844388 -2.182127 -5.085880 32 1 0 0.892821 -2.230143 -4.896800 33 1 0 0.106434 -0.765616 -5.473619 34 1 0 -2.486890 -0.291227 -3.793027 35 1 0 -1.580386 1.085678 -3.213021 36 1 0 -2.387599 0.013254 -2.081274 37 1 0 -0.777753 -2.455280 -0.947118 38 1 0 0.350725 -3.252178 -2.027921 39 1 0 -1.351631 -3.197653 -2.424375 40 1 0 1.459092 0.986830 3.904275 41 1 0 1.791152 -0.756113 3.925506 42 1 0 0.129042 -0.174635 3.901147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363315 0.000000 3 N 2.361400 1.343466 0.000000 4 C 2.711251 2.317448 1.342853 0.000000 5 C 2.370237 2.711911 2.361900 1.364179 0.000000 6 C 1.406088 2.414693 2.797220 2.413888 1.404245 7 C 2.569481 3.822998 4.322846 3.823743 2.570108 8 Si 4.303920 5.376167 5.498258 4.579722 3.226683 9 C 4.953629 5.764672 5.577207 4.475951 3.318925 10 C 5.684375 6.907122 7.215794 6.392044 5.029369 11 C 5.046638 5.923314 5.848580 4.841518 3.685787 12 Si 3.195233 4.501004 5.367736 5.221425 4.169784 13 C 5.038510 6.346408 7.117098 6.788366 5.598568 14 C 3.511255 4.731006 5.871598 6.045987 5.178635 15 C 3.335025 4.290477 5.113436 5.150871 4.412840 16 C 3.736170 2.471934 1.495476 2.456367 3.726492 17 H 1.065252 2.082784 3.303211 3.774901 3.357425 18 H 2.128268 1.068682 2.060359 3.267758 3.779810 19 H 3.779860 3.267902 2.059422 1.069510 2.130509 20 H 3.354973 3.773290 3.302038 2.082661 1.063163 21 H 2.892604 4.147982 4.733589 4.321548 3.138487 22 H 6.020199 6.842641 6.614444 5.460281 4.338241 23 H 4.893477 5.472186 5.044765 3.830233 2.881424 24 H 4.891606 5.714088 5.633118 4.677238 3.586983 25 H 6.540974 7.696563 7.870267 6.926682 5.590336 26 H 5.643730 6.912795 7.352736 6.654256 5.314017 27 H 6.104946 7.365705 7.752640 6.986251 5.630533 28 H 6.081682 6.931221 6.761988 5.660359 4.543936 29 H 5.200410 6.140615 6.229424 5.385045 4.263533 30 H 4.794561 5.454503 5.190997 4.133466 3.172669 31 H 5.598290 6.860524 7.736578 7.543171 6.436398 32 H 5.454294 6.705201 7.314462 6.835541 5.620076 33 H 5.527929 6.880492 7.648145 7.267702 6.013803 34 H 4.544941 5.732129 6.898931 7.085824 6.196999 35 H 3.741634 4.961771 6.038714 6.142878 5.233649 36 H 3.167414 4.191182 5.447466 5.857336 5.210887 37 H 2.744145 3.459971 4.335899 4.595922 4.114756 38 H 3.848654 4.711704 5.287639 5.119440 4.354899 39 H 4.234322 5.137946 6.051011 6.191268 5.494205 40 H 4.283240 3.091805 2.110847 2.820202 4.085825 41 H 4.380585 3.216325 2.109607 2.679029 3.996240 42 H 3.907186 2.547104 2.106289 3.321396 4.463596 6 7 8 9 10 6 C 0.000000 7 C 1.527159 0.000000 8 Si 2.973407 1.937309 0.000000 9 C 3.599491 3.143012 1.895422 0.000000 10 C 4.514931 3.120970 1.883614 2.979901 0.000000 11 C 3.795983 3.147746 1.882483 3.113096 3.101423 12 Si 2.917875 1.961877 3.357051 4.954507 3.826236 13 C 4.519988 3.203315 3.671175 5.458663 3.287866 14 C 3.776447 3.133901 4.776040 6.043070 4.979484 15 C 3.413831 3.144581 4.433082 6.052765 5.268049 16 C 4.292363 5.818252 6.930977 6.858869 8.681066 17 H 2.157948 2.797985 4.707354 5.559927 5.810438 18 H 3.392127 4.695741 6.360401 6.794634 7.808439 19 H 3.392422 4.698258 5.137261 4.770783 6.988132 20 H 2.153927 2.797113 2.741048 2.566757 4.594677 21 H 2.079047 1.103532 2.392580 3.176735 3.124292 22 H 4.651485 4.051515 2.461289 1.088506 3.010831 23 H 3.576230 3.561783 2.570208 1.084623 3.973326 24 H 3.675937 3.249022 2.500583 1.088901 3.259030 25 H 5.288029 4.016147 2.453191 2.954062 1.088240 26 H 4.614928 3.192934 2.510394 3.358150 1.088469 27 H 5.025574 3.569025 2.523571 3.935539 1.082435 28 H 4.783218 4.087773 2.476376 3.308781 3.268184 29 H 4.121603 3.353238 2.493331 4.060407 3.346304 30 H 3.605017 3.412904 2.522586 3.372540 4.064679 31 H 5.296441 4.113067 4.739924 6.538496 4.329613 32 H 4.750860 3.451363 3.431175 5.294973 3.076369 33 H 4.931764 3.484312 3.745723 5.357863 2.873682 34 H 4.803401 4.027635 5.486009 6.872167 5.399508 35 H 3.872223 3.169561 4.699531 5.711420 4.760730 36 H 3.833319 3.619525 5.446832 6.603739 5.903375 37 H 3.187023 3.407275 4.904538 6.311073 5.981784 38 H 3.633623 3.345339 4.205848 5.871295 5.142393 39 H 4.452312 4.086713 5.329965 7.026556 5.915841 40 H 4.739865 6.249385 7.274470 6.932763 8.997313 41 H 4.760614 6.250419 7.172813 7.118261 8.995529 42 H 4.759646 6.257114 7.573711 7.664516 9.256285 11 12 13 14 15 11 C 0.000000 12 Si 4.095292 0.000000 13 C 4.205849 1.878566 0.000000 14 C 5.870062 1.894319 3.032996 0.000000 15 C 4.441447 1.885184 3.023682 3.125363 0.000000 16 C 7.159228 6.797679 8.566456 7.197204 6.368549 17 H 5.556839 2.805556 4.674263 2.659304 3.047242 18 H 6.909081 5.078072 6.951016 5.012202 4.721182 19 H 5.201777 6.183059 7.657160 7.092321 6.058275 20 H 3.055252 4.554825 5.700330 5.761622 4.917927 21 H 3.994764 2.402063 3.519121 2.926080 3.929836 22 H 3.394417 5.721751 5.928074 6.862293 6.852295 23 H 3.323429 5.464114 6.182864 6.590419 6.306482 24 H 4.050291 5.060189 5.670409 5.819856 6.359177 25 H 3.452502 4.900476 4.314290 6.032601 6.283028 26 H 4.037250 3.779330 3.321046 4.525590 5.469233 27 H 3.212418 3.757658 2.731480 5.026176 5.054524 28 H 1.088235 5.051267 4.893287 6.801481 5.464675 29 H 1.088059 3.743329 3.615107 5.613919 3.860154 30 H 1.087470 4.497286 4.950419 6.245832 4.525536 31 H 5.122596 2.436069 1.089362 3.197361 3.141636 32 H 3.539415 2.513930 1.085620 4.009763 3.262299 33 H 4.613871 2.514920 1.084844 3.230773 3.998809 34 H 6.490041 2.472713 2.993112 1.087989 3.533406 35 H 6.081841 2.517459 3.493001 1.088278 4.040916 36 H 6.450095 2.543737 3.957803 1.087671 3.221523 37 H 4.948569 2.539689 4.007980 3.399452 1.083736 38 H 3.775526 2.483914 3.229039 4.062863 1.088942 39 H 5.298703 2.469201 3.161921 3.325211 1.088522 40 H 7.661136 7.408453 9.172846 7.704169 7.193758 41 H 7.128380 7.236071 8.922699 7.853788 6.625368 42 H 7.831450 6.972496 8.796634 7.178325 6.414140 16 17 18 19 20 16 C 0.000000 17 H 4.554669 0.000000 18 H 2.617485 2.417414 0.000000 19 H 2.590198 4.842583 4.114763 0.000000 20 H 4.539014 4.274578 4.840260 2.420159 0.000000 21 H 6.199605 2.951717 4.943502 5.203050 3.381539 22 H 7.859785 6.596437 7.877503 5.646870 3.487421 23 H 6.200678 5.666131 6.523060 3.930859 1.987124 24 H 6.903487 5.413629 6.683488 5.056974 3.078539 25 H 9.295472 6.757428 8.642152 7.397750 4.988993 26 H 8.826206 5.635025 7.744933 7.334074 5.028835 27 H 9.228183 6.131190 8.223110 7.613768 5.244742 28 H 8.023470 6.608415 7.937932 5.882132 3.753451 29 H 7.550689 5.557909 7.044821 5.844783 3.839480 30 H 6.393586 5.459579 6.448805 4.369485 2.525280 31 H 9.137863 5.086120 7.339379 8.445653 6.627701 32 H 8.753688 5.267288 7.396442 7.605544 5.560605 33 H 9.125530 5.147482 7.505360 8.128682 6.046429 34 H 8.201773 3.654364 5.937319 8.128754 6.733034 35 H 7.374362 2.996554 5.294963 7.165945 5.760502 36 H 6.649932 2.146076 4.269295 6.925816 5.955942 37 H 5.484459 2.503267 3.774437 5.521081 4.803047 38 H 6.521208 3.822908 5.265592 5.901547 4.680653 39 H 7.233451 3.758460 5.410445 7.102629 6.003148 40 H 1.079432 5.107384 3.244064 2.770265 4.811353 41 H 1.078931 5.251639 3.443741 2.494261 4.660119 42 H 1.077690 4.526857 2.239564 3.615915 5.372951 21 22 23 24 25 21 H 0.000000 22 H 4.067019 0.000000 23 H 3.744236 1.741922 0.000000 24 H 2.915412 1.747275 1.752932 0.000000 25 H 3.977669 2.590654 3.957559 3.288412 0.000000 26 H 2.835249 3.498832 4.403507 3.278236 1.747222 27 H 3.739030 3.938938 4.855836 4.308600 1.746696 28 H 4.810587 3.235964 3.537587 4.329966 3.284589 29 H 4.278150 4.356754 4.351362 4.906194 3.866136 30 H 4.347152 3.789205 3.230043 4.328501 4.404275 31 H 4.417684 7.015973 7.237470 6.732436 5.325990 32 H 3.973780 5.645824 5.982479 5.702086 3.991183 33 H 3.494514 5.727017 6.216604 5.436096 3.847034 34 H 3.840853 7.608731 7.495953 6.671027 6.454169 35 H 2.586154 6.505876 6.325251 5.312049 5.740108 36 H 3.479991 7.511510 7.012933 6.359537 6.948556 37 H 4.160539 7.208647 6.415047 6.564017 6.976085 38 H 4.306990 6.585508 6.063099 6.356380 6.071365 39 H 4.760497 7.781796 7.342946 7.308892 6.952524 40 H 6.486651 7.909022 6.225280 6.867929 9.538598 41 H 6.771049 8.058933 6.371134 7.311311 9.565849 42 H 6.611561 8.698360 7.091382 7.660830 9.952095 26 27 28 29 30 26 H 0.000000 27 H 1.755378 0.000000 28 H 4.313281 3.350716 0.000000 29 H 4.254779 3.114193 1.750910 0.000000 30 H 4.924330 4.263870 1.751056 1.752170 0.000000 31 H 4.305996 3.676446 5.809355 4.399742 5.812785 32 H 3.449188 2.322419 4.114319 2.809968 4.354879 33 H 2.646826 2.363093 5.171335 4.191873 5.466814 34 H 4.909237 5.266084 7.370953 6.098702 6.960147 35 H 4.116333 4.982870 6.945986 5.987719 6.506731 36 H 5.489037 6.000328 7.447536 6.213131 6.666149 37 H 6.143605 5.910800 6.016889 4.519516 4.819523 38 H 5.555427 4.860927 4.753209 3.082996 3.802327 39 H 6.061062 5.550950 6.264016 4.579297 5.460061 40 H 9.085736 9.644590 8.465810 8.165710 6.920236 41 H 9.261609 9.497074 7.936078 7.512704 6.250779 42 H 9.339324 9.744357 8.757799 8.110628 7.110436 31 32 33 34 35 31 H 0.000000 32 H 1.748129 0.000000 33 H 1.749545 1.759535 0.000000 34 H 2.818649 4.049711 3.126462 0.000000 35 H 3.837688 4.466155 3.373864 1.747577 0.000000 36 H 4.028505 4.870439 4.281920 1.741455 1.755715 37 H 4.148302 4.294356 4.911819 3.962761 4.279828 38 H 3.453175 3.093362 4.256231 4.464851 4.893941 39 H 2.893475 3.476568 4.163970 3.407247 4.361332 40 H 9.806692 9.387678 9.635645 8.743722 7.739774 41 H 9.496560 8.989596 9.548922 8.837053 8.106666 42 H 9.259819 9.067103 9.393403 8.127547 7.424414 36 37 38 39 40 36 H 0.000000 37 H 3.157781 0.000000 38 H 4.261962 1.754037 0.000000 39 H 3.391294 1.750069 1.748760 0.000000 40 H 7.181343 6.355124 7.374864 8.090851 0.000000 41 H 7.357669 5.764451 6.614262 7.493943 1.774420 42 H 6.492931 5.434086 6.683882 7.165421 1.765798 41 42 41 H 0.000000 42 H 1.761056 0.000000 Interatomic angles: C1-C2-N3=121.4761 C2-N3-C4=119.2389 N3-C4-C5=121.5001 C2-C1-C6=121.3569 C1-C6-C7=122.2698 C6-C7-Si8=117.7571 C7-Si8-C9=110.1739 C7-Si8-C10=109.5256 C9-Si8-C10=104.0972 C7-Si8-C11=110.9789 C9-Si8-C11=110.9795 C10-Si8-C11=110.8757 C6-C7-Si12=112.9116 Si8-C7-Si12=118.8482 C7-Si12-C13=113.0267 C7-Si12-C14=108.707 C13-Si12-C14=107.0062 C7-Si12-C15=109.6343 C13-Si12-C15=106.906 C14-Si12-C15=111.5679 C2-N3-C16=120.9927 C4-N3-C16=119.7669 C2-C1-H17=117.5762 C6-C1-H17=121.0448 C1-C2-H18=121.6455 N3-C2-H18=116.8763 N3-C4-H19=116.7781 C5-C4-H19=121.7208 C4-C5-H20=117.6512 C6-C7-H21=103.2485 Si8-C7-H21=100.1499 Si12-C7-H21= 99.3459 Si8-C9-H22=108.0783 Si8-C9-H23=116.5364 H22-C9-H23=106.5611 Si8-C9-H24=110.9301 H22-C9-H24=106.7307 H23-C9-H24=107.5092 Si8-C10-H25=108.2797 Si8-C10-H26=112.5018 H25-C10-H26=106.7754 Si8-C10-H27=113.8488 H25-C10-H27=107.1582 H26-C10-H27=107.917 Si8-C11-H28=110.0465 Si8-C11-H29=111.3154 H28-C11-H29=107.1312 Si8-C11-H30=113.5689 H28-C11-H30=107.1862 H29-C11-H30=107.2977 Si12-C13-H31=107.3234 Si12-C13-H32=113.2832 H31-C13-H32=106.9781 Si12-C13-H33=113.4028 H31-C13-H33=107.159 H32-C13-H33=108.3233 Si12-C14-H34=109.0022 Si12-C14-H35=112.3041 H34-C14-H35=106.8382 Si12-C14-H36=114.3512 H34-C14-H36=106.3416 H35-C14-H36=107.5831 Si12-C15-H37=114.919 Si12-C15-H38=110.3848 H37-C15-H38=107.6687 Si12-C15-H39=109.3249 H37-C15-H39=107.345 H38-C15-H39=106.8577 N3-C16-H40=109.0554 N3-C16-H41=108.9866 H40-C16-H41=110.5939 N3-C16-H42=108.7967 H40-C16-H42=109.8877 H41-C16-H42=109.488 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.705708 1.082876 -0.514686 2 6 0 3.057802 1.034799 -0.346878 3 7 0 3.679121 -0.098010 0.021369 4 6 0 2.950968 -1.205989 0.234518 5 6 0 1.596563 -1.211114 0.071591 6 6 0 0.905917 -0.060699 -0.342484 7 6 0 -0.616080 -0.016456 -0.459878 8 14 0 -1.600771 -1.630952 -0.039223 9 6 0 -0.907047 -3.094834 -1.023307 10 6 0 -3.373909 -1.464782 -0.652713 11 6 0 -1.560824 -1.982302 1.809750 12 14 0 -1.372359 1.716773 0.062540 13 6 0 -3.211689 1.633597 0.435311 14 6 0 -1.152425 2.933123 -1.372928 15 6 0 -0.522849 2.332363 1.628841 16 6 0 5.164832 -0.142885 0.185979 17 1 0 1.278026 2.013210 -0.808508 18 1 0 3.671982 1.897022 -0.493289 19 1 0 3.483504 -2.080538 0.543421 20 1 0 1.078387 -2.116571 0.276422 21 1 0 -0.784297 0.035653 -1.549268 22 1 0 -1.637373 -3.901246 -0.989153 23 1 0 0.031115 -3.512385 -0.674149 24 1 0 -0.778615 -2.832455 -2.072291 25 1 0 -3.783344 -2.463948 -0.787978 26 1 0 -3.435587 -0.966598 -1.618515 27 1 0 -4.027416 -0.942145 0.033905 28 1 0 -2.151871 -2.868100 2.033985 29 1 0 -1.988824 -1.159100 2.378104 30 1 0 -0.560032 -2.157135 2.197614 31 1 0 -3.524310 2.628722 0.749481 32 1 0 -3.454870 0.954126 1.246331 33 1 0 -3.814261 1.365909 -0.426163 34 1 0 -1.926784 3.695059 -1.313434 35 1 0 -1.258449 2.450959 -2.342787 36 1 0 -0.201964 3.461942 -1.371042 37 1 0 0.545914 2.487161 1.537920 38 1 0 -0.687203 1.634762 2.448680 39 1 0 -0.963854 3.281324 1.928621 40 1 0 5.592025 -0.714555 -0.623881 41 1 0 5.399171 -0.597210 1.136120 42 1 0 5.547094 0.864516 0.165144 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5482168 0.3066827 0.2279625 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1417.7258272050 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65642457 A.U. after 12 cycles Convg = 0.4298D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000533399 0.010481448 -0.001590675 2 6 0.000322218 -0.000045295 0.000713040 3 7 -0.000403825 0.000048056 -0.000007062 4 6 0.000051907 0.000448246 -0.000186053 5 6 -0.000010136 0.000340879 0.000272279 6 6 0.003589377 -0.021337151 0.001390519 7 6 -0.007362172 0.016451833 -0.001177904 8 14 0.000110472 -0.000988774 -0.000338037 9 6 0.000249246 0.000227463 -0.000029014 10 6 0.000125365 0.000342838 -0.000074772 11 6 -0.000115008 -0.000011984 -0.000107939 12 14 0.004365842 -0.004137463 0.001276134 13 6 -0.000173233 -0.000243396 0.000032981 14 6 -0.000103616 -0.000453033 0.000820762 15 6 0.000318863 -0.000849174 -0.001645616 16 6 -0.000118008 -0.000055520 -0.000015605 17 1 -0.000018357 0.000055744 -0.000516716 18 1 -0.000037730 0.000015103 -0.000038858 19 1 -0.000007988 -0.000064724 0.000003254 20 1 -0.000707203 -0.000252070 0.000609010 21 1 -0.000019706 0.000082877 -0.000300612 22 1 -0.000046526 -0.000038647 0.000069922 23 1 0.000611926 0.000169215 -0.000559994 24 1 -0.000063042 0.000102003 0.000006819 25 1 0.000000448 -0.000042367 0.000040619 26 1 0.000065247 -0.000085422 0.000024617 27 1 0.000207433 0.000006295 0.000088738 28 1 0.000016989 -0.000082616 0.000045528 29 1 -0.000081471 -0.000111362 -0.000032922 30 1 -0.000200561 0.000234232 0.000223717 31 1 0.000013375 0.000003522 -0.000007029 32 1 -0.000073806 -0.000032427 -0.000068289 33 1 -0.000162042 -0.000156113 0.000145901 34 1 -0.000004098 -0.000296883 0.000024392 35 1 0.000190004 -0.000156582 -0.000260636 36 1 0.000344505 0.000009086 0.000062377 37 1 -0.000163674 0.000164495 0.000657939 38 1 -0.000061464 0.000208295 0.000289913 39 1 -0.000145222 0.000059127 0.000181783 40 1 0.000030266 -0.000003330 -0.000035451 41 1 0.000014466 0.000010619 -0.000013637 42 1 -0.000015662 -0.000017042 0.000026575 ------------------------------------------------------------------- Cartesian Forces: Max 0.021337151 RMS 0.002756434 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.001327( 1) 3 N 2 -0.000653( 2) 1 0.002563( 42) 4 C 3 -0.000931( 3) 2 -0.000541( 43) 1 0.000790( 82) 0 5 C 4 -0.000908( 4) 3 -0.001263( 44) 2 0.000221( 83) 0 6 C 1 0.000550( 5) 2 0.005818( 45) 3 0.001351( 84) 0 7 C 6 0.000122( 6) 1 -0.007637( 46) 2 0.001584( 85) 0 8 Si 7 0.001089( 7) 6 0.001635( 47) 1 0.002734( 86) 0 9 C 8 0.000618( 8) 7 0.003339( 48) 6 -0.001723( 87) 0 10 C 8 -0.000078( 9) 7 0.001472( 49) 6 0.000731( 88) 0 11 C 8 -0.000166( 10) 7 -0.001888( 50) 6 -0.000345( 89) 0 12 Si 7 -0.000829( 11) 6 -0.006188( 51) 1 -0.026479( 90) 0 13 C 12 -0.000036( 12) 7 0.002106( 52) 6 0.000485( 91) 0 14 C 12 -0.000868( 13) 7 0.000604( 53) 6 -0.002229( 92) 0 15 C 12 0.000077( 14) 7 0.001288( 54) 6 -0.001103( 93) 0 16 C 3 -0.000038( 15) 2 -0.000143( 55) 1 0.000119( 94) 0 17 H 1 0.000256( 16) 2 0.000905( 56) 3 0.000099( 95) 0 18 H 2 0.000012( 17) 1 -0.000107( 57) 6 -0.000027( 96) 0 19 H 4 -0.000004( 18) 3 -0.000015( 58) 2 0.000117( 97) 0 20 H 5 -0.000894( 19) 4 -0.000505( 59) 3 0.000479( 98) 0 21 H 7 0.000164( 20) 6 0.000554( 60) 1 0.000008( 99) 0 22 H 9 -0.000083( 21) 8 -0.000016( 61) 7 -0.000077( 100) 0 23 H 9 -0.000288( 22) 8 0.000996( 62) 7 0.001157( 101) 0 24 H 9 0.000120( 23) 8 -0.000007( 63) 7 0.000019( 102) 0 25 H 10 -0.000027( 24) 8 -0.000085( 64) 7 0.000062( 103) 0 26 H 10 -0.000110( 25) 8 -0.000011( 65) 7 -0.000016( 104) 0 27 H 10 -0.000109( 26) 8 -0.000141( 66) 7 -0.000346( 105) 0 28 H 11 -0.000003( 27) 8 0.000194( 67) 7 0.000030( 106) 0 29 H 11 0.000141( 28) 8 0.000021( 68) 7 -0.000030( 107) 0 30 H 11 0.000131( 29) 8 -0.000703( 69) 7 0.000198( 108) 0 31 H 13 -0.000011( 30) 12 0.000023( 70) 7 -0.000002( 109) 0 32 H 13 -0.000033( 31) 12 0.000168( 71) 7 0.000109( 110) 0 33 H 13 -0.000226( 32) 12 -0.000064( 72) 7 -0.000267( 111) 0 34 H 14 0.000076( 33) 12 -0.000421( 73) 7 0.000394( 112) 0 35 H 14 -0.000059( 34) 12 -0.000495( 74) 7 0.000492( 113) 0 36 H 14 -0.000129( 35) 12 -0.000502( 75) 7 0.000404( 114) 0 37 H 15 0.000695( 36) 12 -0.000119( 76) 7 0.000023( 115) 0 38 H 15 -0.000181( 37) 12 0.000119( 77) 7 0.000595( 116) 0 39 H 15 0.000005( 38) 12 0.000147( 78) 7 -0.000445( 117) 0 40 H 16 -0.000005( 39) 3 -0.000073( 79) 2 -0.000057( 118) 0 41 H 16 -0.000003( 40) 3 -0.000027( 80) 2 0.000035( 119) 0 42 H 16 0.000026( 41) 3 0.000039( 81) 2 0.000027( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.026479336 RMS 0.002745019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 7 out of a maximum of 130 on scan point 18 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 3 4 5 6 7 Trust test= 8.21D-01 RLast= 7.55D-02 DXMaxT set to 1.00D-01 Eigenvalues --- 0.00056 0.00168 0.00285 0.00641 0.00806 Eigenvalues --- 0.00942 0.01324 0.02429 0.03633 0.04165 Eigenvalues --- 0.04930 0.07242 0.07727 0.07785 0.07868 Eigenvalues --- 0.08079 0.08231 0.08246 0.08312 0.08515 Eigenvalues --- 0.09061 0.09132 0.09369 0.09436 0.09568 Eigenvalues --- 0.10535 0.11027 0.13030 0.13475 0.15880 Eigenvalues --- 0.17158 0.17776 0.17876 0.18323 0.18733 Eigenvalues --- 0.18832 0.19526 0.19732 0.19934 0.20180 Eigenvalues --- 0.20626 0.21032 0.21764 0.22052 0.22759 Eigenvalues --- 0.23256 0.24458 0.26578 0.28349 0.29153 Eigenvalues --- 0.29951 0.30198 0.30273 0.30683 0.31180 Eigenvalues --- 0.31590 0.31714 0.31915 0.32375 0.32592 Eigenvalues --- 0.33089 0.33176 0.33336 0.33694 0.33901 Eigenvalues --- 0.34076 0.34202 0.34479 0.35110 0.35151 Eigenvalues --- 0.35545 0.36043 0.36402 0.36766 0.37617 Eigenvalues --- 0.38114 0.38351 0.38382 0.38407 0.38444 Eigenvalues --- 0.38479 0.38508 0.38529 0.38590 0.38624 Eigenvalues --- 0.38677 0.38823 0.39036 0.39274 0.39290 Eigenvalues --- 0.39490 0.39807 0.40160 0.40576 0.40702 Eigenvalues --- 0.40829 0.41171 0.41250 0.41312 0.41611 Eigenvalues --- 0.43013 0.43890 0.45728 0.47260 0.49068 Eigenvalues --- 0.50247 0.51660 0.52084 0.55605 0.56548 Eigenvalues --- 0.61477 0.65059 0.68327 0.76518 0.83569 Eigenvalues --- 0.99659 2.14747 3.48383 24.157021000.00000 RFO step: Lambda=-6.33754934D-04. Quartic linear search produced a step of 1.16657. Maximum step size ( 0.100) exceeded in Quadratic search. -- Step size scaled by 0.255 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57629 0.00133 0.00030 0.00062 0.00092 2.57721 r2 2.53878 -0.00065 -0.00055 -0.00043 -0.00098 2.53780 r3 2.53763 -0.00093 -0.00044 0.00063 0.00019 2.53782 r4 2.57793 -0.00091 0.00074 -0.00039 0.00035 2.57828 r5 2.65712 0.00055 -0.00023 -0.00110 -0.00133 2.65579 r6 2.88591 0.00012 0.00481 0.00019 0.00500 2.89092 r7 3.66098 0.00109 0.00331 0.00142 0.00474 3.66572 r8 3.58183 0.00062 0.00190 0.00048 0.00238 3.58421 r9 3.55951 -0.00008 0.00046 0.00027 0.00073 3.56025 r10 3.55738 -0.00017 -0.00034 -0.00036 -0.00070 3.55668 r11 3.70741 -0.00083 0.00122 -0.00119 0.00003 3.70744 r12 3.54998 -0.00004 0.00005 0.00043 0.00049 3.55046 r13 3.57974 -0.00087 -0.00048 -0.00091 -0.00140 3.57835 r14 3.56248 0.00008 0.00129 0.00007 0.00136 3.56384 r15 2.82604 -0.00004 0.00009 0.00005 0.00015 2.82619 r16 2.01304 0.00026 -0.00041 -0.00053 -0.00094 2.01210 r17 2.01952 0.00001 -0.00003 -0.00002 -0.00005 2.01946 r18 2.02108 0.00000 0.00003 0.00003 0.00006 2.02114 r19 2.00909 -0.00089 -0.00151 0.00046 -0.00105 2.00804 r20 2.08537 0.00016 -0.00062 -0.00061 -0.00123 2.08414 r21 2.05698 -0.00008 0.00017 -0.00016 0.00001 2.05698 r22 2.04964 -0.00029 -0.00034 0.00050 0.00016 2.04980 r23 2.05772 0.00012 0.00005 -0.00012 -0.00007 2.05766 r24 2.05648 -0.00003 -0.00003 -0.00011 -0.00014 2.05634 r25 2.05691 -0.00011 -0.00016 0.00001 -0.00015 2.05676 r26 2.04551 -0.00011 -0.00040 -0.00013 -0.00053 2.04497 r27 2.05647 0.00000 -0.00018 -0.00006 -0.00023 2.05623 r28 2.05613 0.00014 -0.00009 0.00003 -0.00006 2.05607 r29 2.05502 0.00013 0.00016 0.00004 0.00020 2.05522 r30 2.05860 -0.00001 0.00018 -0.00005 0.00013 2.05872 r31 2.05153 -0.00003 -0.00033 -0.00019 -0.00052 2.05100 r32 2.05006 -0.00023 -0.00040 0.00024 -0.00017 2.04989 r33 2.05600 0.00008 0.00011 0.00015 0.00026 2.05626 r34 2.05655 -0.00006 -0.00012 0.00004 -0.00008 2.05647 r35 2.05540 -0.00013 -0.00033 -0.00057 -0.00090 2.05451 r36 2.04796 0.00070 0.00072 0.00040 0.00112 2.04909 r37 2.05780 -0.00018 -0.00052 -0.00039 -0.00090 2.05690 r38 2.05701 0.00001 -0.00001 -0.00003 -0.00004 2.05697 r39 2.03983 -0.00001 -0.00002 -0.00004 -0.00006 2.03977 r40 2.03888 0.00000 0.00003 0.00008 0.00011 2.03899 r41 2.03654 0.00003 -0.00005 -0.00005 -0.00010 2.03644 a1 2.12016 0.00256 -0.00073 0.00024 -0.00050 2.11966 a2 2.08111 -0.00054 -0.00049 0.00026 -0.00024 2.08087 a3 2.12058 -0.00126 0.00066 -0.00032 0.00035 2.12092 a4 2.11808 0.00582 0.00137 -0.00067 0.00070 2.11878 a5 2.13401 -0.00764 -0.00805 0.00299 -0.00505 2.12896 a6 2.05525 0.00163 0.00114 -0.00363 -0.00248 2.05277 a7 1.92290 0.00334 0.00816 -0.00015 0.00800 1.93090 a8 1.91158 0.00147 0.00276 -0.00074 0.00202 1.91360 a9 1.93695 -0.00189 -0.00484 -0.00100 -0.00584 1.93111 a10 1.97068 -0.00619 -0.00823 0.00107 -0.00716 1.96352 a11 1.97269 0.00211 0.00929 -0.00138 0.00791 1.98060 a12 1.89730 0.00060 0.00418 0.00419 0.00837 1.90566 a13 1.91348 0.00129 0.00189 0.00112 0.00302 1.91650 a14 2.11172 -0.00014 0.00067 0.00054 0.00121 2.11293 a15 2.05209 0.00090 -0.00024 -0.00008 -0.00031 2.05178 a16 2.12311 -0.00011 -0.00008 -0.00026 -0.00034 2.12277 a17 2.03816 -0.00001 0.00001 -0.00019 -0.00018 2.03798 a18 2.05340 -0.00050 -0.00191 0.00086 -0.00105 2.05236 a19 1.80203 0.00055 0.00190 0.00326 0.00516 1.80718 a20 1.88632 -0.00002 -0.00521 -0.00061 -0.00582 1.88050 a21 2.03394 0.00100 0.00630 -0.00242 0.00388 2.03782 a22 1.93610 -0.00001 0.00073 0.00247 0.00320 1.93929 a23 1.88984 -0.00008 -0.00230 0.00044 -0.00186 1.88797 a24 1.96353 -0.00001 0.00098 -0.00085 0.00012 1.96365 a25 1.98704 -0.00014 0.00120 0.00063 0.00184 1.98887 a26 1.92067 0.00019 0.00184 0.00065 0.00250 1.92317 a27 1.94282 0.00002 0.00021 0.00056 0.00077 1.94359 a28 1.98215 -0.00070 -0.00301 -0.00178 -0.00478 1.97737 a29 1.87315 0.00002 -0.00370 -0.00058 -0.00428 1.86887 a30 1.97716 0.00017 0.00113 0.00015 0.00128 1.97844 a31 1.97925 -0.00006 0.00247 0.00056 0.00303 1.98228 a32 1.90245 -0.00042 -0.00181 -0.00243 -0.00424 1.89821 a33 1.96008 -0.00050 -0.00174 -0.00124 -0.00298 1.95709 a34 1.99581 -0.00050 0.00272 0.00299 0.00571 2.00151 a35 2.00571 -0.00012 0.00011 0.00136 0.00146 2.00718 a36 1.92658 0.00012 0.00189 0.00014 0.00204 1.92862 a37 1.90808 0.00015 -0.00080 -0.00110 -0.00190 1.90617 a38 1.90338 -0.00007 -0.00022 -0.00004 -0.00026 1.90312 a39 1.90217 -0.00003 -0.00007 0.00011 0.00004 1.90221 a40 1.89886 0.00004 -0.00002 -0.00009 -0.00011 1.89875 d1 -0.00518 0.00079 0.00061 0.00155 0.00216 -0.00302 d2 0.01258 0.00022 -0.00085 -0.00122 -0.00207 0.01050 d3 -0.02862 0.00135 0.00027 0.00141 0.00168 -0.02694 d4 3.08968 0.00158 0.00918 0.00422 0.01340 3.10308 d6 5.37020 -0.00172 -0.02796 0.00268 -0.02528 5.34492 d7 3.38176 0.00073 -0.02334 0.00008 -0.02326 3.35849 d8 1.23945 -0.00034 -0.02477 -0.00078 -0.02556 1.21389 d10 3.45284 0.00049 0.00998 -0.01290 -0.00292 3.44992 d11 1.38202 -0.00223 0.00580 -0.01204 -0.00624 1.37578 d12 5.53242 -0.00110 0.00373 -0.01293 -0.00920 5.52322 d13 3.12832 0.00012 0.00135 0.00215 0.00350 3.13182 d14 3.14248 0.00010 0.00302 0.00265 0.00567 3.14815 d15 3.12258 -0.00003 -0.00054 0.00021 -0.00033 3.12225 d16 3.16051 0.00012 -0.00034 -0.00153 -0.00187 3.15864 d17 3.16329 0.00048 0.00081 -0.00239 -0.00158 3.16170 d18 7.61484 0.00001 0.02873 0.00490 0.03363 7.64847 d19 3.41892 -0.00008 0.01916 0.02004 0.03919 3.45812 d20 1.32665 0.00116 0.02120 0.02264 0.04384 1.37049 d21 5.45543 0.00002 0.01503 0.02107 0.03610 5.49154 d22 2.74241 0.00006 -0.01429 -0.00079 -0.01508 2.72733 d23 0.68702 -0.00002 -0.01356 -0.00044 -0.01400 0.67302 d24 4.82039 -0.00035 -0.01569 0.00006 -0.01563 4.80476 d25 3.10096 0.00003 0.00315 0.01483 0.01797 3.11893 d26 1.03069 -0.00003 0.00148 0.01389 0.01537 1.04606 d27 5.19806 0.00020 0.00345 0.01454 0.01799 5.21604 d28 3.10470 0.00000 -0.00464 0.00601 0.00137 3.10608 d29 1.04776 0.00011 -0.00220 0.00676 0.00456 1.05232 d30 5.16676 -0.00027 -0.00568 0.00620 0.00051 5.16728 d31 2.68343 0.00039 0.00417 0.02937 0.03354 2.71696 d32 0.62061 0.00049 0.00587 0.03150 0.03737 0.65798 d33 4.75773 0.00040 0.00472 0.02931 0.03404 4.79177 d34 1.05959 0.00002 -0.01571 -0.02877 -0.04448 1.01511 d35 -1.06941 0.00060 -0.01578 -0.02959 -0.04536 -1.11478 d36 3.16706 -0.00044 -0.01756 -0.02924 -0.04680 3.12026 d37 -1.89202 -0.00006 -0.01071 -0.02484 -0.03556 -1.92758 d38 2.28240 0.00003 -0.01070 -0.02509 -0.03579 2.24661 d39 0.19976 0.00003 -0.01085 -0.02550 -0.03635 0.16342 d5 9.52034 0.00273 0.03529 0.01240 0.04769 9.56803 d9 5.75959 -0.02648 0.00000 0.00000 0.00000 5.75959 Item Value Threshold Converged? Maximum Force 0.007637 0.002500 NO RMS Force 0.001306 0.001667 YES Maximum Displacement 0.047690 0.010000 NO RMS Displacement 0.014816 0.006667 NO Predicted change in Energy=-2.819283D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.363801( 1) 3 3 N 2 1.342947( 2) 1 121.448( 42) 4 4 C 3 1.342956( 3) 2 119.225( 43) 1 -0.173( 82) 0 5 5 C 4 1.364365( 4) 3 121.520( 44) 2 0.602( 83) 0 6 6 C 1 1.405381( 5) 2 121.397( 45) 3 -1.543( 84) 0 7 7 C 6 1.529807( 6) 1 121.980( 46) 2 177.794( 85) 0 8 8 Si 7 1.939815( 7) 6 117.615( 47) 1 548.208( 86) 0 9 9 C 8 1.896682( 8) 7 110.632( 48) 6 306.242( 87) 0 10 10 C 8 1.884002( 9) 7 109.641( 49) 6 192.428( 88) 0 11 11 C 8 1.882113( 10) 7 110.644( 50) 6 69.551( 89) 0 12 12 Si 7 1.961895( 11) 6 112.501( 51) 1 330.000( 90) 0 13 13 C 12 1.878825( 12) 7 113.480( 52) 6 197.666( 91) 0 14 14 C 12 1.893580( 13) 7 109.187( 53) 6 78.827( 92) 0 15 15 C 12 1.885906( 14) 7 109.807( 54) 6 316.457( 93) 0 16 16 C 3 1.495555( 15) 2 121.062( 55) 1 179.440( 94) 0 17 17 H 1 1.064757( 16) 2 117.558( 56) 3 180.376( 95) 0 18 18 H 2 1.068654( 17) 1 121.626( 57) 6 178.892( 96) 0 19 19 H 4 1.069539( 18) 3 116.768( 58) 2 180.977( 97) 0 20 20 H 5 1.062607( 19) 4 117.591( 59) 3 181.152( 98) 0 21 21 H 7 1.102880( 20) 6 103.544( 60) 1 438.225( 99) 0 22 22 H 9 1.088509( 21) 8 107.745( 61) 7 198.135(100) 0 23 23 H 9 1.084708( 22) 8 116.759( 62) 7 78.523(101) 0 24 24 H 9 1.088866( 23) 8 111.113( 63) 7 314.642(102) 0 25 25 H 10 1.088167( 24) 8 108.173( 64) 7 156.264(103) 0 26 26 H 10 1.088388( 25) 8 112.509( 65) 7 38.561(104) 0 27 27 H 10 1.082153( 26) 8 113.954( 66) 7 275.292(105) 0 28 28 H 11 1.088112( 27) 8 110.189( 67) 7 178.702(106) 0 29 29 H 11 1.088027( 28) 8 111.359( 68) 7 59.935(107) 0 30 30 H 11 1.087574( 29) 8 113.295( 69) 7 298.857(108) 0 31 31 H 13 1.089429( 30) 12 107.078( 70) 7 177.965(109) 0 32 32 H 13 1.085344( 31) 12 113.356( 71) 7 60.294(110) 0 33 33 H 13 1.084756( 32) 12 113.576( 72) 7 296.063(111) 0 34 34 H 14 1.088127( 33) 12 108.759( 73) 7 155.671(112) 0 35 35 H 14 1.088236( 34) 12 112.133( 74) 7 37.699(113) 0 36 36 H 14 1.087197( 35) 12 114.678( 75) 7 274.548(114) 0 37 37 H 15 1.084330( 36) 12 115.003( 76) 7 58.161(115) 0 38 38 H 15 1.088464( 37) 12 110.502( 77) 7 -63.872(116) 0 39 39 H 15 1.088501( 38) 12 109.216( 78) 7 178.778(117) 0 40 40 H 16 1.079402( 39) 3 109.040( 79) 2 -110.442(118) 0 41 41 H 16 1.078989( 40) 3 108.989( 80) 2 128.721(119) 0 42 42 H 16 1.077636( 41) 3 108.791( 81) 2 9.363(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.363801 3 7 0 1.145691 0.000000 2.064443 4 6 0 2.316529 -0.003544 1.406676 5 6 0 2.368781 0.005072 0.043339 6 6 0 1.199168 0.032312 -0.732153 7 6 0 1.216585 -0.017195 -2.261060 8 14 0 2.937591 -0.210785 -3.134871 9 6 0 4.141679 1.130352 -2.544170 10 6 0 2.754180 0.133096 -4.978121 11 6 0 3.645384 -1.928483 -2.833390 12 14 0 -0.300173 -1.020538 -2.997118 13 6 0 -0.050380 -1.552800 -4.781573 14 6 0 -1.844132 0.075362 -2.968137 15 6 0 -0.561801 -2.602688 -2.004651 16 6 0 1.135659 0.012516 3.559912 17 1 0 -0.943929 0.006191 -0.492612 18 1 0 -0.909923 -0.006913 1.924170 19 1 0 3.204113 -0.019685 2.003206 20 1 0 3.328361 -0.017318 -0.412555 21 1 0 0.951677 1.012015 -2.555841 22 1 0 4.951675 1.191449 -3.268757 23 1 0 4.606618 0.977253 -1.576191 24 1 0 3.662662 2.108062 -2.528161 25 1 0 3.725051 0.436024 -5.365099 26 1 0 2.065363 0.950507 -5.182959 27 1 0 2.434253 -0.724518 -5.555356 28 1 0 4.599371 -2.036735 -3.345425 29 1 0 2.984795 -2.702490 -3.218538 30 1 0 3.817655 -2.144124 -1.781420 31 1 0 -0.929887 -2.127273 -5.070195 32 1 0 0.809584 -2.200063 -4.921168 33 1 0 0.031251 -0.722346 -5.474667 34 1 0 -2.537518 -0.276741 -3.729227 35 1 0 -1.615229 1.112554 -3.204979 36 1 0 -2.390596 0.064958 -2.028314 37 1 0 -0.743401 -2.454819 -0.945912 38 1 0 0.299873 -3.260576 -2.101884 39 1 0 -1.418184 -3.140633 -2.407215 40 1 0 1.494527 0.969710 3.906468 41 1 0 1.767440 -0.783741 3.921916 42 1 0 0.125913 -0.145474 3.901599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363801 0.000000 3 N 2.361045 1.342947 0.000000 4 C 2.710176 2.316928 1.342956 0.000000 5 C 2.369183 2.711968 2.362380 1.364365 0.000000 6 C 1.405381 2.414968 2.797294 2.413373 1.403611 7 C 2.567639 3.823610 4.326118 3.829145 2.576491 8 Si 4.301312 5.376981 5.503472 4.588498 3.235916 9 C 4.990391 5.805466 5.611858 4.497341 3.332360 10 C 5.690774 6.915432 7.225141 6.401237 5.037855 11 C 5.003596 5.884240 5.827202 4.842459 3.693768 12 Si 3.180301 4.488787 5.362035 5.222528 4.173675 13 C 5.027641 6.338718 7.121075 6.804181 5.617747 14 C 3.495187 4.708735 5.854193 6.037905 5.179050 15 C 3.332901 4.293725 5.123187 5.165025 4.425267 16 C 3.736690 2.472404 1.495555 2.455837 3.726517 17 H 1.064757 2.082621 3.302284 3.773324 3.355785 18 H 2.128483 1.068654 2.060406 3.267691 3.779890 19 H 3.778831 3.267348 2.059426 1.069539 2.130604 20 H 3.353877 3.772761 3.301495 2.081729 1.062607 21 H 2.908984 4.158540 4.733798 4.312276 3.126956 22 H 6.051728 6.884710 6.659436 5.498334 4.364494 23 H 4.965917 5.551532 5.117348 3.886382 2.928468 24 H 4.924492 5.745119 5.645448 4.664107 3.565011 25 H 6.546023 7.703520 7.876631 6.930664 5.592530 26 H 5.659704 6.930314 7.367096 6.663077 5.319784 27 H 6.108395 7.370566 7.761872 7.000253 5.646412 28 H 6.041057 6.890523 6.733711 5.650460 4.541831 29 H 5.154749 6.100023 6.212539 5.396619 4.283714 30 H 4.727073 5.391120 5.150468 4.123035 3.169862 31 H 5.576456 6.840050 7.728932 7.549788 6.447972 32 H 5.451018 6.707945 7.331576 6.865652 5.651552 33 H 5.522205 6.876584 7.655191 7.286430 6.036686 34 H 4.519150 5.696886 6.870897 7.072051 6.195437 35 H 3.757477 4.971971 6.052046 6.162122 5.258367 36 H 3.135797 4.150374 5.409270 5.827595 5.191050 37 H 2.733776 3.451602 4.319380 4.572372 4.088442 38 H 3.890912 4.767835 5.357709 5.194723 4.421178 39 H 4.203511 5.108364 6.035955 6.191540 5.499253 40 H 4.293535 3.104691 2.110706 2.805686 4.076594 41 H 4.372587 3.206563 2.109746 2.690100 4.003398 42 H 3.906340 2.545081 2.106241 3.323188 4.465343 6 7 8 9 10 6 C 0.000000 7 C 1.529807 0.000000 8 Si 2.975611 1.939815 0.000000 9 C 3.625943 3.154867 1.896682 0.000000 10 C 4.522882 3.125573 1.884002 2.973851 0.000000 11 C 3.774108 3.143191 1.882113 3.112302 3.105515 12 Si 2.913173 1.961895 3.340328 4.955960 3.818942 13 C 4.524572 3.211895 3.666143 5.456980 3.278175 14 C 3.776658 3.142692 4.793178 6.092838 5.018749 15 C 3.415185 3.148520 4.386838 6.029046 5.227023 16 C 4.292581 5.821610 6.936637 6.895326 8.690923 17 H 2.156601 2.792092 4.700512 5.597860 5.814801 18 H 3.392029 4.694496 6.359153 6.839453 7.815809 19 H 3.391858 4.704704 5.148533 4.783330 6.997479 20 H 2.153618 2.806522 2.757015 2.553902 4.603987 21 H 2.084924 1.102880 2.402992 3.192218 3.144671 22 H 4.675389 4.053044 2.457787 1.088509 2.978426 23 H 3.635385 3.598651 2.574212 1.084708 3.964499 24 H 3.688249 3.251361 2.504171 1.088866 3.275383 25 H 5.292188 4.016574 2.452014 2.934845 1.088167 26 H 4.626343 3.192861 2.510786 3.362535 1.088388 27 H 5.036021 3.582653 2.525078 3.927224 1.082153 28 H 4.761463 4.086273 2.477890 3.298777 3.283076 29 H 4.104840 3.354719 2.493556 4.060028 3.345125 30 H 3.562908 3.394031 2.518758 3.377716 4.066399 31 H 5.292948 4.117161 4.730307 6.535573 4.323205 32 H 4.762679 3.465074 3.417089 5.276802 3.037816 33 H 4.942163 3.497074 3.766053 5.377353 2.897013 34 H 4.800082 4.039328 5.507670 6.927911 5.452502 35 H 3.899054 3.191628 4.741762 5.794737 4.816130 36 H 3.816739 3.615615 5.448860 6.638658 5.930828 37 H 3.163082 3.393107 4.834970 6.266728 5.932039 38 H 3.678044 3.374199 4.162432 5.851097 5.080686 39 H 4.441165 4.088917 5.299649 7.012286 5.893682 40 H 4.741599 6.252171 7.283987 6.974522 9.012357 41 H 4.759122 6.254617 7.176056 7.149198 9.001383 42 H 4.759742 6.259743 7.577711 7.700782 9.264708 11 12 13 14 15 11 C 0.000000 12 Si 4.051986 0.000000 13 C 4.194667 1.878825 0.000000 14 C 5.845369 1.893580 3.026056 0.000000 15 C 4.340711 1.885906 3.012493 3.121639 0.000000 16 C 7.137262 6.791425 8.569555 7.176247 6.378481 17 H 5.503090 2.782291 4.650169 2.635028 3.039495 18 H 6.861314 5.061453 6.935097 4.981383 4.721744 19 H 5.218323 6.187484 7.679544 7.085764 6.075931 20 H 3.100564 4.566473 5.732531 5.770118 4.934802 21 H 3.997452 2.427576 3.540661 2.977222 3.957336 22 H 3.410266 5.705136 5.902547 6.893403 6.811157 23 H 3.308749 5.485143 6.193809 6.660562 6.301755 24 H 4.048105 5.070712 5.680357 5.886444 6.349119 25 H 3.465082 4.891966 4.306948 6.073821 6.237266 26 H 4.038011 3.776067 3.302124 4.577714 5.443237 27 H 3.213327 3.756234 2.730968 5.063406 5.011124 28 H 1.088112 5.015925 4.890490 6.791320 5.362432 29 H 1.088027 3.697161 3.602381 5.576531 3.749910 30 H 1.087574 4.438116 4.930748 6.195986 4.409053 31 H 5.096659 2.432911 1.089429 3.179009 3.123951 32 H 3.531903 2.514917 1.085344 4.004260 3.247903 33 H 4.636062 2.517342 1.084756 3.230495 3.991041 34 H 6.462125 2.468791 2.986908 1.088127 3.505374 35 H 6.087695 2.514490 3.469656 1.088236 4.043948 36 H 6.407418 2.546910 3.959064 1.087197 3.234406 37 H 4.806354 2.541861 4.000777 3.420938 1.084330 38 H 3.674509 2.485814 3.196860 4.059019 1.088464 39 H 5.224047 2.468348 3.166968 3.292217 1.088501 40 H 7.645352 7.405507 9.177792 7.694589 7.206375 41 H 7.104313 7.225242 8.924497 7.826515 6.622547 42 H 7.805503 6.967035 8.798246 7.150042 6.433866 16 17 18 19 20 16 C 0.000000 17 H 4.554962 0.000000 18 H 2.619244 2.417057 0.000000 19 H 2.588990 4.841077 4.114815 0.000000 20 H 4.537546 4.273105 4.839777 2.418956 0.000000 21 H 6.199619 2.976897 4.957244 5.188717 3.361819 22 H 7.910915 6.623441 7.922177 5.684577 3.500593 23 H 6.273581 5.738090 6.607067 3.971522 1.994282 24 H 6.916769 5.457289 6.723460 5.027013 3.017414 25 H 9.302695 6.762046 8.649429 7.400742 4.989046 26 H 8.842057 5.652161 7.764037 7.340232 5.028778 27 H 9.236756 6.130042 8.224462 7.630290 5.267633 28 H 7.992522 6.560508 7.889305 5.884140 3.780905 29 H 7.532459 5.495679 6.991595 5.874705 3.898939 30 H 6.354056 5.381223 6.375662 4.383272 2.576141 31 H 9.128194 5.050360 7.308726 8.459604 6.654187 32 H 8.771005 5.249235 7.390890 7.644264 5.606800 33 H 9.131449 5.128608 7.492693 8.153489 6.082185 34 H 8.167462 3.618736 5.889207 8.117462 6.743601 35 H 7.385203 3.005265 5.297059 7.185625 5.789069 36 H 6.607987 2.110610 4.221337 6.896454 5.943392 37 H 5.470014 2.510430 3.775890 5.496366 4.775471 38 H 6.592996 3.848190 5.315923 5.982454 4.748083 39 H 7.216028 3.713909 5.370235 7.110398 6.021915 40 H 1.079402 5.121167 3.265683 2.742990 4.794907 41 H 1.078989 5.240570 3.429683 2.515801 4.670280 42 H 1.077636 4.525114 2.236600 3.618706 5.374386 21 22 23 24 25 21 H 0.000000 22 H 4.066993 0.000000 23 H 3.784114 1.740610 0.000000 24 H 2.924299 1.746486 1.753861 0.000000 25 H 3.989399 2.543605 3.927584 3.293603 0.000000 26 H 2.854090 3.471747 4.412196 3.307454 1.747121 27 H 3.769704 3.903445 4.842411 4.323934 1.746200 28 H 4.819128 3.248256 3.494906 4.327203 3.310296 29 H 4.286057 4.362785 4.343745 4.906886 3.873755 30 H 4.332986 3.824162 3.226077 4.320038 4.416842 31 H 4.440427 6.989411 7.245622 6.744739 5.322209 32 H 3.991542 5.602654 5.975088 5.694425 3.955500 33 H 3.517775 5.721820 6.246658 5.466284 3.872723 34 H 3.900283 7.645628 7.566158 6.750710 6.511826 35 H 2.649621 6.567688 6.432934 5.413433 5.800207 36 H 3.513686 7.531044 7.070905 6.408280 6.976601 37 H 4.181399 7.150158 6.387415 6.537338 6.917604 38 H 4.345798 6.543804 6.064948 6.349199 6.003771 39 H 4.783599 7.751406 7.344782 7.306054 6.927801 40 H 6.485208 7.967741 6.304341 6.884847 9.551022 41 H 6.771377 8.108421 6.433600 7.318325 9.569155 42 H 6.612125 8.745818 7.165432 7.676512 9.958094 26 27 28 29 30 26 H 0.000000 27 H 1.755126 0.000000 28 H 4.326817 3.360572 0.000000 29 H 4.248375 3.110657 1.751052 0.000000 30 H 4.921152 4.262824 1.751777 1.752351 0.000000 31 H 4.296157 3.677029 5.792730 4.368552 5.775421 32 H 3.401706 2.284507 4.107569 2.807655 4.348521 33 H 2.649744 2.404357 5.208551 4.211236 5.477078 34 H 4.980561 5.315426 7.360711 6.053181 6.904295 35 H 4.181557 5.029652 6.968428 5.976199 6.492203 36 H 5.530963 6.028470 7.416975 6.161998 6.594192 37 H 6.118657 5.859897 5.871769 4.373284 4.647347 38 H 5.508466 4.786818 4.640028 2.960942 3.704585 39 H 6.047916 5.530793 6.189491 4.498493 5.366439 40 H 9.107355 9.658137 8.442081 8.153016 6.888031 41 H 9.273356 9.500885 7.899625 7.493306 6.211447 42 H 9.353707 9.751805 8.723993 8.087514 7.065427 31 32 33 34 35 31 H 0.000000 32 H 1.747360 0.000000 33 H 1.749629 1.759491 0.000000 34 H 2.794126 4.040171 3.137467 0.000000 35 H 3.800684 4.449544 3.351005 1.748026 0.000000 36 H 4.024002 4.872378 4.285154 1.741106 1.755902 37 H 4.141470 4.275432 4.910312 3.963548 4.311567 38 H 3.406987 3.054972 4.229708 4.427449 4.899867 39 H 2.890813 3.488207 4.166322 3.347014 4.331842 40 H 9.800489 9.404455 9.644166 8.724384 7.762968 41 H 9.483603 9.006863 9.555831 8.793731 8.113632 42 H 9.248531 9.084599 9.394472 8.083353 7.424127 36 37 38 39 40 36 H 0.000000 37 H 3.199080 0.000000 38 H 4.278225 1.753265 0.000000 39 H 3.371196 1.749594 1.749096 0.000000 40 H 7.150832 6.346757 7.444650 8.077215 0.000000 41 H 7.308542 5.726480 6.676424 7.467332 1.774630 42 H 6.445227 5.439406 6.765791 7.152366 1.765436 41 42 41 H 0.000000 42 H 1.761366 0.000000 Interatomic angles: C1-C2-N3=121.4477 C2-N3-C4=119.2253 N3-C4-C5=121.5199 C2-C1-C6=121.397 C1-C6-C7=121.9803 C6-C7-Si8=117.6149 C7-Si8-C9=110.6325 C7-Si8-C10=109.6413 C9-Si8-C10=103.7356 C7-Si8-C11=110.6445 C9-Si8-C11=110.8977 C10-Si8-C11=111.0946 C6-C7-Si12=112.5013 Si8-C7-Si12=117.766 C7-Si12-C13=113.4799 C7-Si12-C14=109.1865 C13-Si12-C14=106.6722 C7-Si12-C15=109.8073 C13-Si12-C15=106.296 C14-Si12-C15=111.3682 C2-N3-C16=121.0621 C4-N3-C16=119.7115 C2-C1-H17=117.5584 C6-C1-H17=121.0163 C1-C2-H18=121.6258 N3-C2-H18=116.9252 N3-C4-H19=116.7678 C5-C4-H19=121.7112 C4-C5-H20=117.5913 C6-C7-H21=103.5439 Si8-C7-H21=100.7098 Si12-C7-H21=101.0273 Si8-C9-H22=107.7448 Si8-C9-H23=116.7587 H22-C9-H23=106.4392 Si8-C9-H24=111.1132 H22-C9-H24=106.6634 H23-C9-H24=107.5885 Si8-C10-H25=108.173 Si8-C10-H26=112.5089 H25-C10-H26=106.7774 Si8-C10-H27=113.954 H25-C10-H27=107.1395 H26-C10-H27=107.9208 Si8-C11-H28=110.1895 Si8-C11-H29=111.3592 H28-C11-H29=107.1548 Si8-C11-H30=113.2948 H28-C11-H30=107.2515 H29-C11-H30=107.3086 Si12-C13-H31=107.0781 Si12-C13-H32=113.3563 H31-C13-H32=106.9249 Si12-C13-H33=113.5764 H31-C13-H33=107.1679 H32-C13-H33=108.346 Si12-C14-H34=108.7594 Si12-C14-H35=112.1332 H34-C14-H35=106.871 Si12-C14-H36=114.6783 H34-C14-H36=106.3345 H35-C14-H36=107.6369 Si12-C15-H37=115.0029 Si12-C15-H38=110.5016 H37-C15-H38=107.5915 Si12-C15-H39=109.2157 H37-C15-H39=107.2617 H38-C15-H39=106.9228 N3-C16-H40=109.0405 N3-C16-H41=108.9886 H40-C16-H41=110.6113 N3-C16-H42=108.7906 H40-C16-H42=109.8606 H41-C16-H42=109.5162 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.704600 1.084123 -0.494073 2 6 0 3.056782 1.039003 -0.322254 3 7 0 3.681992 -0.099231 0.019860 4 6 0 2.958433 -1.216192 0.199832 5 6 0 1.604536 -1.223902 0.031317 6 6 0 0.909705 -0.066101 -0.351867 7 6 0 -0.612940 -0.021217 -0.492756 8 14 0 -1.605968 -1.623287 -0.034336 9 6 0 -0.938688 -3.119579 -0.989977 10 6 0 -3.382749 -1.461968 -0.639719 11 6 0 -1.547996 -1.931670 1.821436 12 14 0 -1.366438 1.707408 0.048659 13 6 0 -3.212198 1.644322 0.393872 14 6 0 -1.117752 2.960008 -1.349481 15 6 0 -0.548965 2.288851 1.645625 16 6 0 5.166771 -0.141788 0.193942 17 1 0 1.274128 2.017701 -0.771261 18 1 0 3.666748 1.907627 -0.446576 19 1 0 3.494206 -2.096108 0.487250 20 1 0 1.091766 -2.137650 0.208140 21 1 0 -0.770494 0.012407 -1.583807 22 1 0 -1.699167 -3.897831 -0.960878 23 1 0 -0.024795 -3.569308 -0.616970 24 1 0 -0.781057 -2.876148 -2.039512 25 1 0 -3.790370 -2.462934 -0.766287 26 1 0 -3.449843 -0.970602 -1.608557 27 1 0 -4.034540 -0.936550 0.045963 28 1 0 -2.125988 -2.818599 2.072972 29 1 0 -1.979044 -1.100061 2.374994 30 1 0 -0.540294 -2.085119 2.200657 31 1 0 -3.511266 2.640446 0.718143 32 1 0 -3.477363 0.959105 1.192707 33 1 0 -3.808596 1.399031 -0.478388 34 1 0 -1.870911 3.740071 -1.258521 35 1 0 -1.246881 2.509294 -2.331539 36 1 0 -0.154004 3.463131 -1.342092 37 1 0 0.528811 2.396955 1.595789 38 1 0 -0.773458 1.602982 2.460451 39 1 0 -0.958194 3.257935 1.925344 40 1 0 5.598968 -0.720109 -0.608466 41 1 0 5.395589 -0.587651 1.149488 42 1 0 5.548553 0.865566 0.166039 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5499907 0.3066488 0.2279036 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1418.1900337840 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65673289 A.U. after 12 cycles Convg = 0.6862D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000472574 0.010185283 -0.000726069 2 6 0.000135162 -0.000119957 0.000361449 3 7 -0.000047027 0.000045471 -0.000030730 4 6 -0.000018259 0.000211844 -0.000136631 5 6 0.000188199 0.000023540 0.000180069 6 6 0.002326108 -0.018314966 0.000575365 7 6 -0.005210721 0.012956925 -0.000457788 8 14 0.000282513 -0.000164794 -0.000151052 9 6 0.000068113 0.000224776 -0.000107788 10 6 0.000109977 0.000371055 -0.000013962 11 6 -0.000259746 -0.000064206 -0.000038104 12 14 0.003536875 -0.004127855 0.000543679 13 6 -0.000026588 -0.000037392 -0.000053494 14 6 0.000050647 -0.000191935 0.000491638 15 6 0.000159182 -0.000201129 -0.000429383 16 6 -0.000130763 -0.000042025 -0.000006331 17 1 -0.000116413 -0.000179987 -0.000358784 18 1 -0.000017760 -0.000007335 0.000016131 19 1 -0.000009974 0.000020813 -0.000007651 20 1 -0.000137041 0.000101441 0.000062817 21 1 -0.000805482 -0.000496529 -0.000415267 22 1 0.000042229 0.000008268 0.000236503 23 1 0.000324132 -0.000231491 -0.000213489 24 1 -0.000116868 0.000082563 0.000099317 25 1 -0.000061996 -0.000061655 -0.000029835 26 1 0.000022406 -0.000096494 -0.000001697 27 1 0.000024195 -0.000046413 0.000039093 28 1 0.000012710 -0.000020424 0.000037156 29 1 -0.000037286 -0.000127417 -0.000013488 30 1 -0.000089825 0.000167699 0.000183293 31 1 -0.000004888 0.000080880 -0.000039886 32 1 -0.000122252 -0.000039214 -0.000045941 33 1 0.000025463 -0.000013087 0.000034843 34 1 -0.000000096 -0.000151169 0.000029860 35 1 0.000064295 -0.000043664 -0.000177023 36 1 0.000256825 0.000089646 0.000121768 37 1 -0.000039685 0.000114207 0.000338970 38 1 0.000133412 0.000099177 0.000180074 39 1 -0.000031883 -0.000003804 -0.000064223 40 1 0.000011802 -0.000011786 -0.000028194 41 1 0.000013800 0.000010474 -0.000016823 42 1 -0.000030916 0.000000665 0.000031606 ------------------------------------------------------------------- Cartesian Forces: Max 0.018314966 RMS 0.002312992 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000426( 1) 3 N 2 -0.000112( 2) 1 0.001001( 42) 4 C 3 -0.000029( 3) 2 0.000398( 43) 1 0.001239( 82) 0 5 C 4 -0.000240( 4) 3 0.000148( 44) 2 0.000266( 83) 0 6 C 1 -0.000040( 5) 2 0.001625( 45) 3 0.002116( 84) 0 7 C 6 -0.000364( 6) 1 -0.002623( 46) 2 0.001424( 85) 0 8 Si 7 0.000269( 7) 6 -0.000781( 47) 1 0.001573( 86) 0 9 C 8 0.000266( 8) 7 0.000686( 48) 6 0.000757( 87) 0 10 C 8 0.000027( 9) 7 0.000175( 49) 6 0.000361( 88) 0 11 C 8 -0.000073( 10) 7 -0.001697( 50) 6 -0.000306( 89) 0 12 Si 7 -0.001180( 11) 6 -0.003287( 51) 1 -0.020802( 90) 0 13 C 12 0.000085( 12) 7 0.000479( 52) 6 -0.000241( 91) 0 14 C 12 -0.000468( 13) 7 -0.000680( 53) 6 -0.001239( 92) 0 15 C 12 -0.000024( 14) 7 -0.000832( 54) 6 -0.000098( 93) 0 16 C 3 -0.000019( 15) 2 -0.000288( 55) 1 0.000071( 94) 0 17 H 1 0.000268( 16) 2 0.000533( 56) 3 -0.000322( 95) 0 18 H 2 0.000024( 17) 1 0.000009( 57) 6 0.000012( 96) 0 19 H 4 -0.000013( 18) 3 0.000002( 58) 2 -0.000037( 97) 0 20 H 5 -0.000153( 19) 4 0.000008( 59) 3 -0.000175( 98) 0 21 H 7 -0.000159( 20) 6 0.000984( 60) 1 -0.001834( 99) 0 22 H 9 -0.000126( 21) 8 0.000312( 61) 7 -0.000270( 100) 0 23 H 9 -0.000019( 22) 8 -0.000036( 62) 7 0.000826( 101) 0 24 H 9 0.000127( 23) 8 -0.000068( 63) 7 0.000220( 102) 0 25 H 10 -0.000062( 24) 8 0.000094( 64) 7 0.000100( 103) 0 26 H 10 -0.000086( 25) 8 0.000033( 65) 7 -0.000087( 104) 0 27 H 10 0.000009( 26) 8 -0.000118( 66) 7 -0.000055( 105) 0 28 H 11 -0.000004( 27) 8 0.000068( 67) 7 0.000057( 106) 0 29 H 11 0.000118( 28) 8 0.000126( 68) 7 -0.000020( 107) 0 30 H 11 0.000130( 29) 8 -0.000467( 69) 7 0.000067( 108) 0 31 H 13 -0.000028( 30) 12 0.000049( 70) 7 0.000162( 109) 0 32 H 13 -0.000068( 31) 12 0.000146( 71) 7 0.000178( 110) 0 33 H 13 -0.000030( 32) 12 -0.000031( 72) 7 0.000056( 111) 0 34 H 14 0.000028( 33) 12 -0.000208( 73) 7 0.000219( 112) 0 35 H 14 0.000010( 34) 12 -0.000187( 74) 7 0.000324( 113) 0 36 H 14 -0.000025( 35) 12 -0.000329( 75) 7 0.000467( 114) 0 37 H 15 0.000353( 36) 12 -0.000138( 76) 7 -0.000027( 115) 0 38 H 15 0.000030( 37) 12 -0.000038( 77) 7 0.000467( 116) 0 39 H 15 0.000051( 38) 12 -0.000093( 78) 7 0.000044( 117) 0 40 H 16 -0.000016( 39) 3 -0.000050( 79) 2 -0.000029( 118) 0 41 H 16 -0.000005( 40) 3 -0.000033( 80) 2 0.000033( 119) 0 42 H 16 0.000039( 41) 3 0.000041( 81) 2 -0.000010( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.020802459 RMS 0.002004243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 8 out of a maximum of 130 on scan point 18 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 3 4 5 6 7 8 Trust test= 1.09D+00 RLast= 1.62D-01 DXMaxT set to 1.41D-01 Eigenvalues --- 0.00023 0.00143 0.00266 0.00641 0.00803 Eigenvalues --- 0.00896 0.01297 0.02418 0.03630 0.04166 Eigenvalues --- 0.04869 0.07318 0.07735 0.07786 0.07870 Eigenvalues --- 0.08075 0.08234 0.08247 0.08318 0.08514 Eigenvalues --- 0.09080 0.09160 0.09372 0.09444 0.09589 Eigenvalues --- 0.10537 0.11035 0.13030 0.13479 0.15871 Eigenvalues --- 0.17160 0.17779 0.17878 0.18323 0.18729 Eigenvalues --- 0.18829 0.19524 0.19728 0.19928 0.20183 Eigenvalues --- 0.20624 0.21027 0.21759 0.22039 0.22762 Eigenvalues --- 0.23257 0.24459 0.26573 0.28341 0.29182 Eigenvalues --- 0.29947 0.30200 0.30276 0.30683 0.31176 Eigenvalues --- 0.31595 0.31713 0.31912 0.32374 0.32592 Eigenvalues --- 0.33090 0.33178 0.33338 0.33694 0.33898 Eigenvalues --- 0.34073 0.34203 0.34480 0.35111 0.35155 Eigenvalues --- 0.35547 0.36042 0.36403 0.36799 0.37617 Eigenvalues --- 0.38115 0.38351 0.38382 0.38408 0.38445 Eigenvalues --- 0.38479 0.38508 0.38529 0.38591 0.38624 Eigenvalues --- 0.38676 0.38823 0.39035 0.39275 0.39290 Eigenvalues --- 0.39490 0.39808 0.40161 0.40587 0.40721 Eigenvalues --- 0.40835 0.41171 0.41250 0.41312 0.41611 Eigenvalues --- 0.42990 0.43887 0.45737 0.47260 0.49072 Eigenvalues --- 0.50273 0.51693 0.52154 0.55619 0.56548 Eigenvalues --- 0.61486 0.65264 0.68335 0.76513 0.83569 Eigenvalues --- 0.99781 2.14713 3.48399 24.157021000.00000 RFO step: Lambda=-3.02452005D-04. Quartic linear search produced a step of 0.36320. Maximum step size ( 0.141) exceeded in Quadratic search. -- Step size scaled by 0.302 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57721 0.00043 0.00033 0.00048 0.00081 2.57802 r2 2.53780 -0.00011 -0.00036 -0.00022 -0.00057 2.53723 r3 2.53782 -0.00003 0.00007 0.00024 0.00031 2.53813 r4 2.57828 -0.00024 0.00013 -0.00024 -0.00011 2.57817 r5 2.65579 -0.00004 -0.00048 -0.00074 -0.00122 2.65456 r6 2.89092 -0.00036 0.00182 0.00055 0.00237 2.89328 r7 3.66572 0.00027 0.00172 0.00083 0.00255 3.66827 r8 3.58421 0.00027 0.00086 0.00117 0.00203 3.58624 r9 3.56025 0.00003 0.00027 0.00028 0.00054 3.56079 r10 3.55668 -0.00007 -0.00025 -0.00053 -0.00078 3.55590 r11 3.70744 -0.00118 0.00001 -0.00098 -0.00097 3.70648 r12 3.55046 0.00008 0.00018 0.00028 0.00046 3.55092 r13 3.57835 -0.00047 -0.00051 -0.00078 -0.00128 3.57706 r14 3.56384 -0.00002 0.00050 -0.00021 0.00028 3.56413 r15 2.82619 -0.00002 0.00005 0.00006 0.00012 2.82630 r16 2.01210 0.00027 -0.00034 -0.00080 -0.00114 2.01095 r17 2.01946 0.00002 -0.00002 0.00003 0.00001 2.01948 r18 2.02114 -0.00001 0.00002 -0.00003 -0.00001 2.02113 r19 2.00804 -0.00015 -0.00038 0.00043 0.00005 2.00809 r20 2.08414 -0.00016 -0.00045 -0.00056 -0.00100 2.08314 r21 2.05698 -0.00013 0.00000 -0.00029 -0.00029 2.05670 r22 2.04980 -0.00002 0.00006 0.00066 0.00071 2.05051 r23 2.05766 0.00013 -0.00002 -0.00019 -0.00021 2.05745 r24 2.05634 -0.00006 -0.00005 -0.00014 -0.00019 2.05615 r25 2.05676 -0.00009 -0.00006 0.00006 0.00001 2.05676 r26 2.04497 0.00001 -0.00019 -0.00029 -0.00049 2.04449 r27 2.05623 0.00000 -0.00008 -0.00007 -0.00015 2.05608 r28 2.05607 0.00012 -0.00002 -0.00011 -0.00013 2.05594 r29 2.05522 0.00013 0.00007 0.00032 0.00039 2.05561 r30 2.05872 -0.00003 0.00005 -0.00001 0.00004 2.05876 r31 2.05100 -0.00007 -0.00019 -0.00031 -0.00050 2.05050 r32 2.04989 -0.00003 -0.00006 0.00026 0.00020 2.05009 r33 2.05626 0.00003 0.00009 0.00019 0.00028 2.05654 r34 2.05647 0.00001 -0.00003 0.00015 0.00012 2.05659 r35 2.05451 -0.00002 -0.00033 -0.00056 -0.00088 2.05362 r36 2.04909 0.00035 0.00041 0.00012 0.00053 2.04962 r37 2.05690 0.00003 -0.00033 0.00002 -0.00031 2.05659 r38 2.05697 0.00005 -0.00001 -0.00004 -0.00006 2.05691 r39 2.03977 -0.00002 -0.00002 0.00003 0.00001 2.03978 r40 2.03899 -0.00001 0.00004 -0.00006 -0.00002 2.03897 r41 2.03644 0.00004 -0.00004 0.00002 -0.00002 2.03642 a1 2.11966 0.00100 -0.00018 0.00050 0.00032 2.11998 a2 2.08087 0.00040 -0.00009 0.00014 0.00006 2.08093 a3 2.12092 0.00015 0.00013 -0.00046 -0.00033 2.12059 a4 2.11878 0.00162 0.00025 -0.00069 -0.00044 2.11834 a5 2.12896 -0.00262 -0.00183 0.00612 0.00428 2.13324 a6 2.05277 -0.00078 -0.00090 -0.00191 -0.00281 2.04996 a7 1.93090 0.00069 0.00291 0.00170 0.00460 1.93550 a8 1.91360 0.00017 0.00073 -0.00135 -0.00062 1.91299 a9 1.93111 -0.00170 -0.00212 -0.00329 -0.00541 1.92570 a10 1.96352 -0.00329 -0.00260 0.00194 -0.00066 1.96286 a11 1.98060 0.00048 0.00287 0.00094 0.00382 1.98441 a12 1.90566 -0.00068 0.00304 0.00170 0.00474 1.91041 a13 1.91650 -0.00083 0.00110 -0.00017 0.00093 1.91743 a14 2.11293 -0.00029 0.00044 -0.00035 0.00009 2.11303 a15 2.05178 0.00053 -0.00011 -0.00056 -0.00067 2.05111 a16 2.12277 0.00001 -0.00013 -0.00024 -0.00037 2.12240 a17 2.03798 0.00000 -0.00006 0.00005 -0.00002 2.03796 a18 2.05236 0.00001 -0.00038 0.00087 0.00049 2.05285 a19 1.80718 0.00098 0.00187 0.00191 0.00378 1.81096 a20 1.88050 0.00031 -0.00211 -0.00045 -0.00257 1.87793 a21 2.03782 -0.00004 0.00141 -0.00507 -0.00366 2.03416 a22 1.93929 -0.00007 0.00116 0.00517 0.00633 1.94562 a23 1.88797 0.00009 -0.00068 0.00080 0.00012 1.88810 a24 1.96365 0.00003 0.00005 -0.00148 -0.00144 1.96221 a25 1.98887 -0.00012 0.00067 0.00125 0.00192 1.99079 a26 1.92317 0.00007 0.00091 0.00157 0.00248 1.92565 a27 1.94359 0.00013 0.00028 0.00146 0.00174 1.94532 a28 1.97737 -0.00047 -0.00174 -0.00384 -0.00558 1.97179 a29 1.86887 0.00005 -0.00155 -0.00092 -0.00248 1.86639 a30 1.97844 0.00015 0.00046 0.00081 0.00128 1.97972 a31 1.98228 -0.00003 0.00110 0.00014 0.00124 1.98352 a32 1.89821 -0.00021 -0.00154 -0.00183 -0.00337 1.89484 a33 1.95709 -0.00019 -0.00108 -0.00261 -0.00370 1.95340 a34 2.00151 -0.00033 0.00207 0.00455 0.00662 2.00814 a35 2.00718 -0.00014 0.00053 0.00136 0.00189 2.00907 a36 1.92862 -0.00004 0.00074 -0.00108 -0.00034 1.92828 a37 1.90617 -0.00009 -0.00069 -0.00052 -0.00121 1.90496 a38 1.90312 -0.00005 -0.00009 0.00015 0.00006 1.90317 a39 1.90221 -0.00003 0.00001 -0.00013 -0.00011 1.90210 a40 1.89875 0.00004 -0.00004 -0.00004 -0.00008 1.89868 d1 -0.00302 0.00124 0.00078 0.00133 0.00211 -0.00091 d2 0.01050 0.00027 -0.00075 -0.00116 -0.00192 0.00859 d3 -0.02694 0.00212 0.00061 0.00177 0.00238 -0.02456 d4 3.10308 0.00142 0.00487 0.00292 0.00779 3.11087 d6 5.34492 0.00076 -0.00918 0.00646 -0.00272 5.34220 d7 3.35849 0.00036 -0.00845 0.00376 -0.00469 3.35381 d8 1.21389 -0.00031 -0.00928 0.00180 -0.00748 1.20641 d10 3.44992 -0.00024 -0.00106 -0.01078 -0.01184 3.43808 d11 1.37578 -0.00124 -0.00227 -0.00738 -0.00965 1.36614 d12 5.52322 -0.00010 -0.00334 -0.00785 -0.01119 5.51203 d13 3.13182 0.00007 0.00127 -0.00071 0.00056 3.13238 d14 3.14815 -0.00032 0.00206 0.00115 0.00321 3.15136 d15 3.12225 0.00001 -0.00012 0.00071 0.00059 3.12284 d16 3.15864 -0.00004 -0.00068 -0.00186 -0.00254 3.15610 d17 3.16170 -0.00017 -0.00057 -0.00280 -0.00338 3.15833 d18 7.64847 -0.00183 0.01221 -0.00207 0.01014 7.65861 d19 3.45812 -0.00027 0.01424 0.04902 0.06326 3.52137 d20 1.37049 0.00083 0.01592 0.05460 0.07052 1.44101 d21 5.49154 0.00022 0.01311 0.05187 0.06498 5.55652 d22 2.72733 0.00010 -0.00548 0.00615 0.00067 2.72800 d23 0.67302 -0.00009 -0.00508 0.00662 0.00153 0.67455 d24 4.80476 -0.00006 -0.00568 0.00731 0.00164 4.80639 d25 3.11893 0.00006 0.00653 0.01620 0.02273 3.14166 d26 1.04606 -0.00002 0.00558 0.01374 0.01932 1.06538 d27 5.21604 0.00007 0.00653 0.01515 0.02168 5.23773 d28 3.10608 0.00016 0.00050 0.00295 0.00344 3.10952 d29 1.05232 0.00018 0.00166 0.00338 0.00504 1.05736 d30 5.16728 0.00006 0.00019 0.00229 0.00248 5.16975 d31 2.71696 0.00022 0.01218 0.03928 0.05146 2.76842 d32 0.65798 0.00032 0.01357 0.04222 0.05579 0.71377 d33 4.79177 0.00047 0.01236 0.04048 0.05285 4.84461 d34 1.01511 -0.00003 -0.01616 -0.04355 -0.05971 0.95540 d35 -1.11478 0.00047 -0.01648 -0.04390 -0.06038 -1.17515 d36 3.12026 0.00004 -0.01700 -0.04272 -0.05972 3.06054 d37 -1.92758 -0.00003 -0.01291 0.00586 -0.00705 -1.93463 d38 2.24661 0.00003 -0.01300 0.00595 -0.00705 2.23956 d39 0.16342 -0.00001 -0.01320 0.00618 -0.00702 0.15640 d5 9.56803 0.00157 0.01732 0.00409 0.02141 9.58944 d9 5.75959 -0.02080 0.00000 0.00000 0.00000 5.75959 Item Value Threshold Converged? Maximum Force 0.003287 0.002500 NO RMS Force 0.000644 0.001667 YES Maximum Displacement 0.070520 0.010000 NO RMS Displacement 0.017210 0.006667 NO Predicted change in Energy=-1.095778D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.364232( 1) 3 3 N 2 1.342643( 2) 1 121.466( 42) 4 4 C 3 1.343118( 3) 2 119.229( 43) 1 -0.052( 82) 0 5 5 C 4 1.364308( 4) 3 121.501( 44) 2 0.492( 83) 0 6 6 C 1 1.404734( 5) 2 121.372( 45) 3 -1.407( 84) 0 7 7 C 6 1.531059( 6) 1 122.226( 46) 2 178.240( 85) 0 8 8 Si 7 1.941164( 7) 6 117.454( 47) 1 549.434( 86) 0 9 9 C 8 1.897757( 8) 7 110.896( 48) 6 306.086( 87) 0 10 10 C 8 1.884289( 9) 7 109.606( 49) 6 192.159( 88) 0 11 11 C 8 1.881699( 10) 7 110.335( 50) 6 69.122( 89) 0 12 12 Si 7 1.961384( 11) 6 112.463( 51) 1 330.000( 90) 0 13 13 C 12 1.879068( 12) 7 113.699( 52) 6 196.987( 91) 0 14 14 C 12 1.892901( 13) 7 109.458( 53) 6 78.274( 92) 0 15 15 C 12 1.886055( 14) 7 109.860( 54) 6 315.816( 93) 0 16 16 C 3 1.495615( 15) 2 121.068( 55) 1 179.472( 94) 0 17 17 H 1 1.064151( 16) 2 117.520( 56) 3 180.559( 95) 0 18 18 H 2 1.068660( 17) 1 121.605( 57) 6 178.926( 96) 0 19 19 H 4 1.069534( 18) 3 116.767( 58) 2 180.831( 97) 0 20 20 H 5 1.062635( 19) 4 117.619( 59) 3 180.959( 98) 0 21 21 H 7 1.102349( 20) 6 103.761( 60) 1 438.806( 99) 0 22 22 H 9 1.088357( 21) 8 107.598( 61) 7 201.760(100) 0 23 23 H 9 1.085085( 22) 8 116.549( 62) 7 82.564(101) 0 24 24 H 9 1.088755( 23) 8 111.476( 63) 7 318.365(102) 0 25 25 H 10 1.088067( 24) 8 108.180( 64) 7 156.303(103) 0 26 26 H 10 1.088391( 25) 8 112.427( 65) 7 38.649(104) 0 27 27 H 10 1.081895( 26) 8 114.064( 66) 7 275.386(105) 0 28 28 H 11 1.088032( 27) 8 110.331( 67) 7 180.004(106) 0 29 29 H 11 1.087958( 28) 8 111.459( 68) 7 61.042(107) 0 30 30 H 11 1.087781( 29) 8 112.975( 69) 7 300.100(108) 0 31 31 H 13 1.089449( 30) 12 106.936( 70) 7 178.162(109) 0 32 32 H 13 1.085078( 31) 12 113.429( 71) 7 60.582(110) 0 33 33 H 13 1.084861( 32) 12 113.647( 72) 7 296.205(111) 0 34 34 H 14 1.088276( 33) 12 108.567( 73) 7 158.619(112) 0 35 35 H 14 1.088299( 34) 12 111.921( 74) 7 40.896(113) 0 36 36 H 14 1.086732( 35) 12 115.058( 75) 7 277.576(114) 0 37 37 H 15 1.084610( 36) 12 115.111( 76) 7 54.740(115) 0 38 38 H 15 1.088301( 37) 12 110.482( 77) 7 -67.331(116) 0 39 39 H 15 1.088470( 38) 12 109.146( 78) 7 175.356(117) 0 40 40 H 16 1.079406( 39) 3 109.044( 79) 2 -110.846(118) 0 41 41 H 16 1.078977( 40) 3 108.982( 80) 2 128.317(119) 0 42 42 H 16 1.077625( 41) 3 108.786( 81) 2 8.961(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.364232 3 7 0 1.145210 0.000000 2.065077 4 6 0 2.316437 -0.001066 1.407663 5 6 0 2.368721 0.007840 0.044387 6 6 0 1.199008 0.029452 -0.731293 7 6 0 1.223113 -0.009755 -2.261660 8 14 0 2.946296 -0.245157 -3.123833 9 6 0 4.187601 1.058463 -2.522819 10 6 0 2.784347 0.108311 -4.967574 11 6 0 3.601549 -1.981372 -2.812400 12 14 0 -0.296594 -0.998413 -3.010041 13 6 0 -0.057815 -1.506299 -4.803343 14 6 0 -1.841831 0.094084 -2.968052 15 6 0 -0.561268 -2.595397 -2.042160 16 6 0 1.134844 0.011797 3.560610 17 1 0 -0.943697 0.009215 -0.491699 18 1 0 -0.910146 -0.005285 1.924268 19 1 0 3.203820 -0.014880 2.004540 20 1 0 3.328237 -0.009341 -0.411932 21 1 0 0.977003 1.024138 -2.554353 22 1 0 4.967951 1.142066 -3.276865 23 1 0 4.691596 0.851918 -1.584342 24 1 0 3.725739 2.041042 -2.441533 25 1 0 3.765237 0.386807 -5.347289 26 1 0 2.118898 0.944685 -5.173130 27 1 0 2.445340 -0.737513 -5.550801 28 1 0 4.567432 -2.113236 -3.295614 29 1 0 2.933130 -2.737793 -3.218228 30 1 0 3.735961 -2.201254 -1.755588 31 1 0 -0.943217 -2.070671 -5.093938 32 1 0 0.796015 -2.157994 -4.957169 33 1 0 0.025283 -0.667162 -5.485888 34 1 0 -2.553665 -0.284257 -3.699145 35 1 0 -1.619942 1.122583 -3.246173 36 1 0 -2.364687 0.115421 -2.015607 37 1 0 -0.683563 -2.470004 -0.971786 38 1 0 0.270950 -3.278705 -2.199962 39 1 0 -1.455220 -3.093555 -2.412908 40 1 0 1.500070 0.966347 3.907829 41 1 0 1.761145 -0.788925 3.922251 42 1 0 0.123947 -0.139580 3.901855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364232 0.000000 3 N 2.361366 1.342643 0.000000 4 C 2.710608 2.316844 1.343118 0.000000 5 C 2.369150 2.711622 2.362251 1.364308 0.000000 6 C 1.404734 2.414480 2.797042 2.413444 1.403700 7 C 2.571226 3.826642 4.327449 3.828755 2.574991 8 Si 4.301058 5.374337 5.498073 4.581568 3.230359 9 C 5.002096 5.810810 5.605825 4.480240 3.317028 10 C 5.695709 6.917809 7.221958 6.393320 5.030167 11 C 4.980621 5.860140 5.809408 4.835500 3.692975 12 Si 3.185144 4.496561 5.369586 5.228646 4.176838 13 C 5.034321 6.349115 7.133821 6.817580 5.628603 14 C 3.494357 4.708490 5.853517 6.037146 5.177932 15 C 3.349854 4.319099 5.149519 5.187776 4.440198 16 C 3.737105 2.472264 1.495615 2.455913 3.726432 17 H 1.064151 2.082097 3.301625 3.773083 3.355519 18 H 2.128662 1.068660 2.060181 3.267681 3.779563 19 H 3.779268 3.267213 2.059554 1.069534 2.130753 20 H 3.353645 3.772533 3.301707 2.082003 1.062635 21 H 2.920293 4.166378 4.734584 4.306123 3.118202 22 H 6.059925 6.893811 6.667384 5.502916 4.367285 23 H 5.024637 5.606329 5.159542 3.914212 2.959894 24 H 4.899803 5.703581 5.579832 4.579591 3.486432 25 H 6.551345 7.705267 7.871298 6.919454 5.582476 26 H 5.669518 6.936805 7.364248 6.651339 5.306842 27 H 6.110238 7.371655 7.761177 6.998514 5.645135 28 H 6.015669 6.858671 6.701819 5.625749 4.526466 29 H 5.143516 6.090788 6.213331 5.410069 4.301362 30 H 4.678142 5.341929 5.114195 4.106341 3.160594 31 H 5.579027 6.847284 7.739555 7.561708 6.456898 32 H 5.464806 6.726863 7.354646 6.890219 5.672725 33 H 5.526365 6.882578 7.662663 7.294800 6.044110 34 H 4.503962 5.678009 6.854833 7.062406 6.191060 35 H 3.797636 5.014004 6.092260 6.198052 5.289600 36 H 3.109299 4.126545 5.383742 5.800454 5.163361 37 H 2.740902 3.467731 4.320633 4.556033 4.060635 38 H 3.957670 4.850443 5.450210 5.286009 4.498791 39 H 4.184481 5.094560 6.031971 6.195616 5.502679 40 H 4.295948 3.107077 2.110803 2.802351 4.074246 41 H 4.371280 3.204293 2.109709 2.692995 4.005224 42 H 3.906317 2.544479 2.106232 3.323731 4.465513 6 7 8 9 10 6 C 0.000000 7 C 1.531059 0.000000 8 Si 2.975345 1.941164 0.000000 9 C 3.633197 3.161880 1.897757 0.000000 10 C 4.523891 3.126237 1.884289 2.974683 0.000000 11 C 3.761200 3.138081 1.881699 3.109327 3.111169 12 Si 2.913078 1.961384 3.331168 4.957432 3.814311 13 C 4.529871 3.215676 3.665503 5.459153 3.272891 14 C 3.775444 3.147007 4.802658 6.122281 5.039823 15 C 3.421517 3.149244 4.358515 6.011113 5.202040 16 C 4.292419 5.822979 6.930308 6.886432 8.686777 17 H 2.156154 2.797890 4.703710 5.617526 5.825941 18 H 3.391422 4.698171 6.357124 6.848005 7.820465 19 H 3.392053 4.703583 5.139996 4.755720 6.985807 20 H 2.153395 2.802327 2.748799 2.516854 4.589502 21 H 2.088596 1.102349 2.411127 3.210936 3.151010 22 H 4.682177 4.047363 2.456602 1.088357 2.948775 23 H 3.688131 3.637529 2.572873 1.085085 3.954340 24 H 3.654557 3.240565 2.509935 1.088755 3.317009 25 H 5.293454 4.017557 2.452304 2.933793 1.088067 26 H 4.627501 3.192185 2.509966 3.364020 1.088391 27 H 5.036789 3.583563 2.526568 3.928063 1.081895 28 H 4.744801 4.083891 2.479377 3.286511 3.303046 29 H 4.104835 3.358775 2.494457 4.058183 3.344047 30 H 3.530066 3.372416 2.514356 3.379109 4.068970 31 H 5.294556 4.118514 4.726746 6.536622 4.319567 32 H 4.775495 3.473199 3.412298 5.270153 3.014914 33 H 4.946622 3.501803 3.780173 5.392815 2.912463 34 H 4.794696 4.050403 5.530107 6.973615 5.500671 35 H 3.932688 3.214718 4.768250 5.852770 4.836293 36 H 3.789034 3.598405 5.437346 6.639207 5.935209 37 H 3.138342 3.369275 4.770443 6.211604 5.885611 38 H 3.736601 3.405357 4.148907 5.852813 5.044672 39 H 4.430117 4.087318 5.290760 7.006623 5.895099 40 H 4.742348 6.252366 7.280357 6.970261 9.008794 41 H 4.758278 6.255984 7.165722 7.130179 8.993384 42 H 4.759242 6.262103 7.572126 7.695780 9.263149 11 12 13 14 15 11 C 0.000000 12 Si 4.025020 0.000000 13 C 4.192910 1.879068 0.000000 14 C 5.827705 1.892901 3.018648 0.000000 15 C 4.277773 1.886055 3.010603 3.119364 0.000000 16 C 7.118470 6.800220 8.583866 7.175709 6.408220 17 H 5.477897 2.788566 4.655303 2.635559 3.055190 18 H 6.833472 5.070519 6.945522 4.981236 4.750048 19 H 5.218064 6.194050 7.694795 7.084995 6.100060 20 H 3.118629 4.568132 5.743754 5.768366 4.947077 21 H 3.998490 2.433190 3.540044 2.996994 3.966062 22 H 3.440734 5.689313 5.882372 6.896867 6.787149 23 H 3.274730 5.508029 6.203229 6.721208 6.299694 24 H 4.041384 5.073525 5.698864 5.921630 6.327282 25 H 3.472856 4.886720 4.300634 6.098005 6.207742 26 H 4.041424 3.780104 3.298809 4.612296 5.433088 27 H 3.222243 3.747230 2.723144 5.073656 4.980160 28 H 1.088032 4.998312 4.902502 6.786620 5.301621 29 H 1.087958 3.674221 3.602071 5.557191 3.689747 30 H 1.087781 4.391125 4.915741 6.152270 4.324772 31 H 5.086088 2.431149 1.089449 3.164343 3.120028 32 H 3.535853 2.515896 1.085078 3.998334 3.245122 33 H 4.654500 2.518561 1.084861 3.225695 3.990162 34 H 6.446175 2.465614 2.990302 1.088276 3.472263 35 H 6.089882 2.511102 3.431624 1.088299 4.048927 36 H 6.373962 2.550791 3.965238 1.086732 3.256004 37 H 4.689222 2.543581 4.000139 3.449813 1.084610 38 H 3.626436 2.485571 3.166560 4.053334 1.088301 39 H 5.193020 2.467509 3.191599 3.258635 1.088470 40 H 7.633265 7.412504 9.188335 7.694602 7.234466 41 H 7.082693 7.234282 8.941992 7.825434 6.650649 42 H 7.782489 6.977732 8.813707 7.149441 6.467756 16 17 18 19 20 16 C 0.000000 17 H 4.554289 0.000000 18 H 2.619139 2.416244 0.000000 19 H 2.588962 4.840836 4.114761 0.000000 20 H 4.537897 4.272719 4.839601 2.419680 0.000000 21 H 6.200203 2.995613 4.967806 5.178975 3.344599 22 H 7.919677 6.632352 7.932227 5.687172 3.496032 23 H 6.310849 5.801771 6.665183 3.980564 1.993755 24 H 6.845166 5.452872 6.688730 4.926133 2.912278 25 H 9.295712 6.774466 8.653813 7.384167 4.970477 26 H 8.838374 5.671895 7.775000 7.322348 5.004165 27 H 9.235620 6.134957 8.226306 7.627626 5.264761 28 H 7.956521 6.537529 7.854584 5.861243 3.778571 29 H 7.533042 5.478120 6.977295 5.896171 3.933936 30 H 6.318652 5.327551 6.320596 4.382005 2.603100 31 H 9.140909 5.050399 7.315883 8.474231 6.664501 32 H 8.796327 5.259640 7.409408 7.671757 5.629213 33 H 9.139542 5.132088 7.498235 8.163031 6.089930 34 H 8.148422 3.600809 5.865301 8.108836 6.743746 35 H 7.426640 3.046969 5.339415 7.220283 5.813660 36 H 6.584197 2.086333 4.201533 6.869267 5.915802 37 H 5.478007 2.538637 3.809634 5.477034 4.739497 38 H 6.690135 3.899224 5.396253 6.077180 4.820040 39 H 7.213499 3.685090 5.352161 7.120306 6.033054 40 H 1.079406 5.122885 3.269209 2.736436 4.791086 41 H 1.078977 5.237953 3.426634 2.521522 4.674256 42 H 1.077625 4.523861 2.235672 3.619527 5.375239 21 22 23 24 25 21 H 0.000000 22 H 4.057536 0.000000 23 H 3.843017 1.739307 0.000000 24 H 2.932980 1.746147 1.755470 0.000000 25 H 3.997615 2.510696 3.903105 3.343870 0.000000 26 H 2.858012 3.428102 4.416648 3.353440 1.746994 27 H 3.773344 3.881646 4.827499 4.362033 1.745749 28 H 4.825325 3.279903 3.425785 4.323879 3.332132 29 H 4.291769 4.381466 4.318310 4.905991 3.871489 30 H 4.318915 3.874258 3.203813 4.297407 4.427102 31 H 4.440111 6.968884 7.253269 6.763179 5.317229 32 H 3.991522 5.578429 5.967502 5.704701 3.929948 33 H 3.515702 5.708157 6.269301 5.504165 3.888099 34 H 3.935487 7.667296 7.632633 6.813186 6.564695 35 H 2.689318 6.587994 6.532262 5.483367 5.827196 36 H 3.504698 7.510816 7.107710 6.401775 6.982100 37 H 4.179835 7.092253 6.348442 6.477008 6.862814 38 H 4.374764 6.539477 6.081376 6.347727 5.962524 39 H 4.784466 7.742354 7.350961 7.294330 6.926521 40 H 6.483574 7.979781 6.353178 6.813441 9.545892 41 H 6.771150 8.114160 6.449998 7.236442 9.556312 42 H 6.615479 8.754485 7.207277 7.613579 9.954031 26 27 28 29 30 26 H 0.000000 27 H 1.754704 0.000000 28 H 4.344107 3.388474 0.000000 29 H 4.247971 3.111263 1.751285 0.000000 30 H 4.918478 4.267539 1.752361 1.752635 0.000000 31 H 4.298278 3.669926 5.796812 4.357684 5.749465 32 H 3.379833 2.256200 4.121451 2.815554 4.346870 33 H 2.660656 2.421949 5.245907 4.229109 5.480667 34 H 5.051314 5.350151 7.363288 6.029597 6.856507 35 H 4.209957 5.029691 6.982590 5.969401 6.477302 36 H 5.546185 6.030046 7.393213 6.136285 6.530889 37 H 6.096325 5.810244 5.753295 4.265991 4.496528 38 H 5.485587 4.734317 4.584596 2.901147 3.655772 39 H 6.058096 5.532783 6.165430 4.475793 5.308167 40 H 9.102046 9.657244 8.413212 8.158125 6.863468 41 H 9.266032 9.497867 7.856629 7.493869 6.175145 42 H 9.354721 9.751877 8.685818 8.083180 7.021667 31 32 33 34 35 31 H 0.000000 32 H 1.746785 0.000000 33 H 1.749702 1.759588 0.000000 34 H 2.780335 4.039043 3.160702 0.000000 35 H 3.750876 4.418885 3.305492 1.748205 0.000000 36 H 4.034315 4.879676 4.285702 1.740619 1.755936 37 H 4.149581 4.262602 4.912211 3.963995 4.353886 38 H 3.362833 3.022231 4.204500 4.380950 4.903200 39 H 2.914852 3.523719 4.185986 3.279199 4.300847 40 H 9.809432 9.425784 9.648070 8.709927 7.806320 41 H 9.499901 9.036035 9.567712 8.772568 8.153031 42 H 9.262410 9.110871 9.403073 8.060132 7.465152 36 37 38 39 40 36 H 0.000000 37 H 3.255789 0.000000 38 H 4.301240 1.753143 0.000000 39 H 3.358944 1.749601 1.749083 0.000000 40 H 7.123729 6.355109 7.538986 8.072687 0.000000 41 H 7.286871 5.723130 6.775040 7.469308 1.774641 42 H 6.424537 5.462172 6.863518 7.148145 1.765454 41 42 41 H 0.000000 42 H 1.761387 0.000000 Interatomic angles: C1-C2-N3=121.4658 C2-N3-C4=119.2286 N3-C4-C5=121.5009 C2-C1-C6=121.372 C1-C6-C7=122.2258 C6-C7-Si8=117.4538 C7-Si8-C9=110.8962 C7-Si8-C10=109.606 C9-Si8-C10=103.7238 C7-Si8-C11=110.3347 C9-Si8-C11=110.7096 C10-Si8-C11=111.405 C6-C7-Si12=112.4635 Si8-C7-Si12=117.2072 C7-Si12-C13=113.6986 C7-Si12-C14=109.4583 C13-Si12-C14=106.314 C7-Si12-C15=109.8604 C13-Si12-C15=106.1843 C14-Si12-C15=111.2695 C2-N3-C16=121.0676 C4-N3-C16=119.7022 C2-C1-H17=117.52 C6-C1-H17=121.0782 C1-C2-H18=121.6046 N3-C2-H18=116.9288 N3-C4-H19=116.7668 C5-C4-H19=121.7315 C4-C5-H20=117.6194 C6-C7-H21=103.7606 Si8-C7-H21=101.1861 Si12-C7-H21=101.4472 Si8-C9-H22=107.5977 Si8-C9-H23=116.5488 H22-C9-H23=106.3088 Si8-C9-H24=111.4759 H22-C9-H24=106.6521 H23-C9-H24=107.7131 Si8-C10-H25=108.18 Si8-C10-H26=112.4265 H25-C10-H26=106.7731 Si8-C10-H27=114.0639 H25-C10-H27=107.125 H26-C10-H27=107.9014 Si8-C11-H28=110.3315 Si8-C11-H29=111.4588 H28-C11-H29=107.1862 Si8-C11-H30=112.9752 H28-C11-H30=107.2945 H29-C11-H30=107.324 Si12-C13-H31=106.9361 Si12-C13-H32=113.4294 H31-C13-H32=106.8916 Si12-C13-H33=113.6473 H31-C13-H33=107.1654 H32-C13-H33=108.3666 Si12-C14-H34=108.5666 Si12-C14-H35=111.9213 H34-C14-H35=106.8717 Si12-C14-H36=115.0578 H34-C14-H36=106.314 H35-C14-H36=107.6689 Si12-C15-H37=115.111 Si12-C15-H38=110.4821 H37-C15-H38=107.5722 Si12-C15-H39=109.1463 H37-C15-H39=107.2445 H38-C15-H39=106.9355 N3-C16-H40=109.0436 N3-C16-H41=108.9822 H40-C16-H41=110.6129 N3-C16-H42=108.7863 H40-C16-H42=109.8627 H41-C16-H42=109.5198 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.702981 1.099367 -0.480593 2 6 0 3.055397 1.056420 -0.306656 3 7 0 3.684189 -0.084144 0.019575 4 6 0 2.964860 -1.207131 0.179045 5 6 0 1.611429 -1.217171 0.007404 6 6 0 0.912414 -0.054910 -0.354400 7 6 0 -0.610714 -0.021948 -0.506501 8 14 0 -1.592486 -1.627802 -0.031657 9 6 0 -0.914353 -3.135957 -0.962832 10 6 0 -3.369213 -1.486661 -0.643103 11 6 0 -1.526400 -1.908816 1.827766 12 14 0 -1.381727 1.695859 0.042778 13 6 0 -3.233192 1.626975 0.356190 14 6 0 -1.122141 2.971696 -1.331241 15 6 0 -0.595444 2.263079 1.660561 16 6 0 5.168759 -0.123606 0.196665 17 1 0 1.271001 2.034577 -0.747416 18 1 0 3.662400 1.928831 -0.418380 19 1 0 3.503809 -2.089674 0.452091 20 1 0 1.101750 -2.136293 0.164356 21 1 0 -0.764680 0.008044 -1.597632 22 1 0 -1.696964 -3.892125 -0.978663 23 1 0 -0.037419 -3.613872 -0.538577 24 1 0 -0.691203 -2.896119 -2.001133 25 1 0 -3.769289 -2.491872 -0.758781 26 1 0 -3.435945 -1.007902 -1.618261 27 1 0 -4.027675 -0.957554 0.032892 28 1 0 -2.076642 -2.808952 2.093851 29 1 0 -1.979468 -1.082552 2.371520 30 1 0 -0.512434 -2.026661 2.203602 31 1 0 -3.536860 2.620744 0.683462 32 1 0 -3.511790 0.936318 1.145347 33 1 0 -3.815584 1.389075 -0.527636 34 1 0 -1.850537 3.770299 -1.204686 35 1 0 -1.289261 2.545290 -2.318482 36 1 0 -0.145301 3.447841 -1.338650 37 1 0 0.487504 2.322193 1.650101 38 1 0 -0.880469 1.600368 2.475408 39 1 0 -0.970263 3.253659 1.911617 40 1 0 5.604576 -0.693985 -0.609467 41 1 0 5.396686 -0.576616 1.149043 42 1 0 5.547428 0.885123 0.177920 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5509531 0.3066641 0.2278446 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1418.4610265444 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65682023 A.U. after 11 cycles Convg = 0.8744D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000343270 0.009430955 -0.000421284 2 6 0.000103128 -0.000109306 0.000214083 3 7 -0.000020555 0.000104207 -0.000007243 4 6 -0.000029908 0.000142457 -0.000162319 5 6 0.000129971 -0.000348185 0.000388326 6 6 0.002940889 -0.015978677 -0.000027970 7 6 -0.005017415 0.011176033 -0.000300168 8 14 0.000121912 0.000247322 -0.000268590 9 6 0.000104202 0.000285451 -0.000248523 10 6 0.000184653 0.000371504 0.000044528 11 6 -0.000241192 -0.000104554 -0.000047792 12 14 0.003065645 -0.004152330 0.000622047 13 6 -0.000077721 -0.000028668 -0.000021692 14 6 0.000121342 -0.000052924 0.000275733 15 6 0.000069016 -0.000046907 -0.000129373 16 6 -0.000122100 -0.000077747 -0.000018409 17 1 -0.000377251 -0.000444281 -0.000611476 18 1 -0.000018934 -0.000046270 0.000004578 19 1 -0.000005352 0.000071821 -0.000004766 20 1 -0.000202167 0.000181710 0.000224653 21 1 -0.000771506 -0.000408243 -0.000314669 22 1 0.000096141 0.000075676 0.000305208 23 1 0.000184894 -0.000364819 -0.000115450 24 1 -0.000140253 0.000052849 0.000183603 25 1 -0.000057740 -0.000084151 -0.000039003 26 1 0.000000306 -0.000081966 -0.000016059 27 1 -0.000016653 -0.000082853 0.000034277 28 1 0.000003348 0.000002397 0.000011671 29 1 -0.000023443 -0.000102572 0.000009071 30 1 -0.000014631 0.000041075 0.000075593 31 1 -0.000033788 0.000103961 -0.000089049 32 1 -0.000122353 -0.000075417 -0.000017854 33 1 0.000101492 0.000000183 0.000063708 34 1 0.000023376 -0.000071698 -0.000018553 35 1 -0.000032709 0.000013756 -0.000086447 36 1 0.000264085 0.000171275 0.000198852 37 1 0.000014343 0.000239779 0.000218385 38 1 0.000181231 0.000111710 0.000236629 39 1 -0.000035455 -0.000160409 -0.000134024 40 1 0.000000498 -0.000015076 -0.000043512 41 1 0.000024091 -0.000000925 -0.000006685 42 1 -0.000030165 0.000013859 0.000039967 ------------------------------------------------------------------- Cartesian Forces: Max 0.015978677 RMS 0.002058807 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000629( 1) 3 N 2 -0.000004( 2) 1 0.002435( 42) 4 C 3 -0.000312( 3) 2 0.000960( 43) 1 0.000030( 82) 0 5 C 4 -0.000616( 4) 3 0.000107( 44) 2 -0.000385( 83) 0 6 C 1 0.000364( 5) 2 0.003618( 45) 3 0.001482( 84) 0 7 C 6 -0.000645( 6) 1 -0.004767( 46) 2 0.001230( 85) 0 8 Si 7 0.000180( 7) 6 -0.000392( 47) 1 0.000686( 86) 0 9 C 8 0.000234( 8) 7 -0.000090( 48) 6 0.001476( 87) 0 10 C 8 -0.000010( 9) 7 0.000219( 49) 6 0.000218( 88) 0 11 C 8 0.000063( 10) 7 -0.001039( 50) 6 0.000239( 89) 0 12 Si 7 -0.001179( 11) 6 -0.004303( 51) 1 -0.017570( 90) 0 13 C 12 0.000045( 12) 7 0.000333( 52) 6 -0.000087( 91) 0 14 C 12 -0.000264( 13) 7 -0.001532( 53) 6 -0.000697( 92) 0 15 C 12 -0.000056( 14) 7 -0.001684( 54) 6 0.000744( 93) 0 16 C 3 -0.000028( 15) 2 -0.000249( 55) 1 0.000122( 94) 0 17 H 1 0.000613( 16) 2 0.000744( 56) 3 -0.000799( 95) 0 18 H 2 0.000019( 17) 1 -0.000012( 57) 6 0.000079( 96) 0 19 H 4 -0.000008( 18) 3 0.000003( 58) 2 -0.000129( 97) 0 20 H 5 -0.000282( 19) 4 -0.000227( 59) 3 -0.000318( 98) 0 21 H 7 -0.000127( 20) 6 0.000736( 60) 1 -0.001717( 99) 0 22 H 9 -0.000137( 21) 8 0.000546( 61) 7 -0.000271( 100) 0 23 H 9 0.000055( 22) 8 -0.000438( 62) 7 0.000666( 101) 0 24 H 9 0.000121( 23) 8 -0.000092( 63) 7 0.000381( 102) 0 25 H 10 -0.000060( 24) 8 0.000100( 64) 7 0.000151( 103) 0 26 H 10 -0.000060( 25) 8 0.000052( 65) 7 -0.000099( 104) 0 27 H 10 0.000052( 26) 8 -0.000154( 66) 7 -0.000006( 105) 0 28 H 11 -0.000003( 27) 8 0.000004( 67) 7 0.000023( 106) 0 29 H 11 0.000082( 28) 8 0.000128( 68) 7 -0.000043( 107) 0 30 H 11 0.000063( 29) 8 -0.000123( 69) 7 0.000006( 108) 0 31 H 13 -0.000003( 30) 12 0.000115( 70) 7 0.000255( 109) 0 32 H 13 -0.000048( 31) 12 0.000092( 71) 7 0.000243( 110) 0 33 H 13 -0.000032( 32) 12 -0.000078( 72) 7 0.000205( 111) 0 34 H 14 0.000022( 33) 12 -0.000147( 73) 7 0.000040( 112) 0 35 H 14 0.000028( 34) 12 0.000049( 74) 7 0.000164( 113) 0 36 H 14 0.000051( 35) 12 -0.000303( 75) 7 0.000629( 114) 0 37 H 15 0.000242( 36) 12 -0.000443( 76) 7 -0.000037( 115) 0 38 H 15 0.000034( 37) 12 -0.000023( 77) 7 0.000609( 116) 0 39 H 15 0.000148( 38) 12 0.000051( 78) 7 0.000291( 117) 0 40 H 16 -0.000027( 39) 3 -0.000075( 79) 2 -0.000011( 118) 0 41 H 16 0.000012( 40) 3 -0.000024( 80) 2 0.000035( 119) 0 42 H 16 0.000039( 41) 3 0.000060( 81) 2 -0.000035( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.017569886 RMS 0.001815058 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 9 out of a maximum of 130 on scan point 18 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 3 4 5 6 7 8 9 Trust test= 7.97D-01 RLast= 1.89D-01 DXMaxT set to 2.00D-01 Eigenvalues --- 0.00079 0.00186 0.00299 0.00639 0.00800 Eigenvalues --- 0.00879 0.01310 0.02475 0.03629 0.04166 Eigenvalues --- 0.04832 0.07300 0.07735 0.07786 0.07867 Eigenvalues --- 0.08071 0.08233 0.08250 0.08318 0.08507 Eigenvalues --- 0.09063 0.09147 0.09372 0.09435 0.09605 Eigenvalues --- 0.10546 0.11036 0.13031 0.13475 0.15867 Eigenvalues --- 0.17160 0.17780 0.17880 0.18323 0.18729 Eigenvalues --- 0.18826 0.19524 0.19728 0.19927 0.20183 Eigenvalues --- 0.20623 0.21029 0.21756 0.22030 0.22760 Eigenvalues --- 0.23257 0.24459 0.26571 0.28338 0.29190 Eigenvalues --- 0.29945 0.30200 0.30277 0.30683 0.31174 Eigenvalues --- 0.31595 0.31713 0.31910 0.32373 0.32592 Eigenvalues --- 0.33089 0.33179 0.33339 0.33694 0.33898 Eigenvalues --- 0.34072 0.34203 0.34482 0.35112 0.35156 Eigenvalues --- 0.35547 0.36037 0.36403 0.36806 0.37617 Eigenvalues --- 0.38115 0.38351 0.38382 0.38408 0.38445 Eigenvalues --- 0.38480 0.38508 0.38529 0.38592 0.38624 Eigenvalues --- 0.38676 0.38823 0.39035 0.39276 0.39290 Eigenvalues --- 0.39490 0.39807 0.40160 0.40588 0.40724 Eigenvalues --- 0.40836 0.41171 0.41250 0.41312 0.41611 Eigenvalues --- 0.42986 0.43885 0.45739 0.47260 0.49074 Eigenvalues --- 0.50278 0.51695 0.52158 0.55633 0.56550 Eigenvalues --- 0.61487 0.65287 0.68336 0.76513 0.83573 Eigenvalues --- 0.99837 2.14709 3.48395 24.157021000.00000 RFO step: Lambda=-2.67941787D-04. Quartic linear search produced a step of 0.28592. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57802 0.00063 0.00023 -0.00006 0.00017 2.57820 r2 2.53723 0.00000 -0.00016 -0.00062 -0.00079 2.53644 r3 2.53813 -0.00031 0.00009 0.00033 0.00042 2.53855 r4 2.57817 -0.00062 -0.00003 -0.00028 -0.00031 2.57786 r5 2.65456 0.00036 -0.00035 0.00044 0.00009 2.65465 r6 2.89328 -0.00065 0.00068 -0.00140 -0.00072 2.89256 r7 3.66827 0.00018 0.00073 0.00169 0.00242 3.67069 r8 3.58624 0.00023 0.00058 0.00249 0.00307 3.58931 r9 3.56079 -0.00001 0.00015 -0.00086 -0.00071 3.56008 r10 3.55590 0.00006 -0.00022 0.00036 0.00013 3.55603 r11 3.70648 -0.00118 -0.00028 -0.00281 -0.00308 3.70340 r12 3.55092 0.00005 0.00013 0.00005 0.00018 3.55111 r13 3.57706 -0.00026 -0.00037 -0.00055 -0.00092 3.57615 r14 3.56413 -0.00006 0.00008 -0.00013 -0.00005 3.56407 r15 2.82630 -0.00003 0.00003 -0.00015 -0.00012 2.82618 r16 2.01095 0.00061 -0.00033 0.00073 0.00040 2.01136 r17 2.01948 0.00002 0.00000 -0.00005 -0.00004 2.01943 r18 2.02113 -0.00001 0.00000 0.00009 0.00009 2.02121 r19 2.00809 -0.00028 0.00001 -0.00052 -0.00051 2.00758 r20 2.08314 -0.00013 -0.00029 -0.00005 -0.00033 2.08281 r21 2.05670 -0.00014 -0.00008 -0.00073 -0.00081 2.05589 r22 2.05051 0.00006 0.00020 0.00077 0.00097 2.05148 r23 2.05745 0.00012 -0.00006 -0.00015 -0.00021 2.05724 r24 2.05615 -0.00006 -0.00005 -0.00023 -0.00029 2.05586 r25 2.05676 -0.00006 0.00000 -0.00011 -0.00011 2.05665 r26 2.04449 0.00005 -0.00014 0.00030 0.00016 2.04464 r27 2.05608 0.00000 -0.00004 -0.00006 -0.00011 2.05598 r28 2.05594 0.00008 -0.00004 -0.00024 -0.00028 2.05566 r29 2.05561 0.00006 0.00011 0.00044 0.00055 2.05616 r30 2.05876 0.00000 0.00001 -0.00003 -0.00002 2.05874 r31 2.05050 -0.00005 -0.00014 -0.00024 -0.00038 2.05012 r32 2.05009 -0.00003 0.00006 0.00014 0.00020 2.05029 r33 2.05654 0.00002 0.00008 0.00020 0.00028 2.05682 r34 2.05659 0.00003 0.00003 0.00028 0.00031 2.05690 r35 2.05362 0.00005 -0.00025 -0.00046 -0.00072 2.05291 r36 2.04962 0.00024 0.00015 0.00111 0.00127 2.05088 r37 2.05659 0.00003 -0.00009 -0.00049 -0.00058 2.05601 r38 2.05691 0.00015 -0.00002 0.00008 0.00007 2.05698 r39 2.03978 -0.00003 0.00000 -0.00012 -0.00012 2.03966 r40 2.03897 0.00001 -0.00001 0.00017 0.00017 2.03914 r41 2.03642 0.00004 -0.00001 0.00000 -0.00001 2.03641 a1 2.11998 0.00243 0.00009 -0.00043 -0.00034 2.11964 a2 2.08093 0.00096 0.00002 -0.00045 -0.00043 2.08050 a3 2.12059 0.00011 -0.00009 0.00087 0.00077 2.12136 a4 2.11834 0.00362 -0.00012 0.00130 0.00117 2.11951 a5 2.13324 -0.00477 0.00123 -0.00657 -0.00535 2.12789 a6 2.04996 -0.00039 -0.00080 0.00484 0.00404 2.05400 a7 1.93550 -0.00009 0.00132 0.00203 0.00335 1.93885 a8 1.91299 0.00022 -0.00018 -0.00172 -0.00190 1.91109 a9 1.92570 -0.00104 -0.00155 -0.00450 -0.00605 1.91966 a10 1.96286 -0.00430 -0.00019 -0.00798 -0.00816 1.95469 a11 1.98441 0.00033 0.00109 0.00141 0.00251 1.98692 a12 1.91041 -0.00153 0.00136 -0.00099 0.00037 1.91077 a13 1.91743 -0.00168 0.00027 -0.00371 -0.00344 1.91398 a14 2.11303 -0.00025 0.00003 0.00143 0.00146 2.11449 a15 2.05111 0.00074 -0.00019 0.00092 0.00073 2.05184 a16 2.12240 -0.00001 -0.00011 -0.00036 -0.00046 2.12194 a17 2.03796 0.00000 -0.00001 -0.00037 -0.00037 2.03759 a18 2.05285 -0.00023 0.00014 -0.00107 -0.00093 2.05191 a19 1.81096 0.00074 0.00108 0.00288 0.00396 1.81492 a20 1.87793 0.00055 -0.00073 0.00445 0.00371 1.88165 a21 2.03416 -0.00044 -0.00105 -0.01010 -0.01115 2.02302 a22 1.94562 -0.00009 0.00181 0.00577 0.00758 1.95320 a23 1.88810 0.00010 0.00004 0.00094 0.00098 1.88908 a24 1.96221 0.00005 -0.00041 -0.00044 -0.00085 1.96136 a25 1.99079 -0.00015 0.00055 -0.00069 -0.00014 1.99065 a26 1.92565 0.00000 0.00071 0.00156 0.00227 1.92792 a27 1.94532 0.00013 0.00050 0.00258 0.00308 1.94840 a28 1.97179 -0.00012 -0.00159 -0.00417 -0.00576 1.96603 a29 1.86639 0.00011 -0.00071 0.00129 0.00059 1.86697 a30 1.97972 0.00009 0.00036 0.00171 0.00207 1.98179 a31 1.98352 -0.00008 0.00035 -0.00255 -0.00219 1.98133 a32 1.89484 -0.00015 -0.00096 -0.00113 -0.00209 1.89276 a33 1.95340 0.00005 -0.00106 -0.00185 -0.00291 1.95049 a34 2.00814 -0.00030 0.00189 0.00241 0.00431 2.01244 a35 2.00907 -0.00044 0.00054 -0.00542 -0.00488 2.00419 a36 1.92828 -0.00002 -0.00010 0.00033 0.00023 1.92851 a37 1.90496 0.00005 -0.00035 0.00402 0.00368 1.90864 a38 1.90317 -0.00008 0.00002 -0.00034 -0.00033 1.90284 a39 1.90210 -0.00002 -0.00003 0.00015 0.00012 1.90222 a40 1.89868 0.00006 -0.00002 0.00023 0.00021 1.89889 d1 -0.00091 0.00003 0.00060 -0.00131 -0.00071 -0.00162 d2 0.00859 -0.00039 -0.00055 -0.00261 -0.00316 0.00543 d3 -0.02456 0.00148 0.00068 0.00327 0.00395 -0.02061 d4 3.11087 0.00123 0.00223 -0.00281 -0.00058 3.11029 d6 5.34220 0.00148 -0.00078 0.02834 0.02756 5.36977 d7 3.35381 0.00022 -0.00134 0.02191 0.02057 3.37437 d8 1.20641 0.00024 -0.00214 0.02272 0.02058 1.22699 d10 3.43808 -0.00009 -0.00339 -0.01558 -0.01896 3.41911 d11 1.36614 -0.00070 -0.00276 -0.01154 -0.01430 1.35184 d12 5.51203 0.00074 -0.00320 -0.00832 -0.01152 5.50051 d13 3.13238 0.00012 0.00016 0.00258 0.00274 3.13512 d14 3.15136 -0.00080 0.00092 -0.00104 -0.00012 3.15123 d15 3.12284 0.00008 0.00017 0.00314 0.00331 3.12615 d16 3.15610 -0.00013 -0.00073 -0.00328 -0.00400 3.15210 d17 3.15833 -0.00032 -0.00097 -0.00248 -0.00344 3.15488 d18 7.65861 -0.00172 0.00290 0.00117 0.00407 7.66268 d19 3.52137 -0.00027 0.01809 0.04237 0.06045 3.58183 d20 1.44101 0.00067 0.02016 0.04840 0.06856 1.50957 d21 5.55652 0.00038 0.01858 0.04986 0.06844 5.62496 d22 2.72800 0.00015 0.00019 0.02252 0.02271 2.75071 d23 0.67455 -0.00010 0.00044 0.02111 0.02155 0.69610 d24 4.80639 -0.00001 0.00047 0.02190 0.02237 4.82876 d25 3.14166 0.00002 0.00650 0.01383 0.02033 3.16199 d26 1.06538 -0.00004 0.00553 0.01054 0.01606 1.08145 d27 5.23773 0.00001 0.00620 0.01202 0.01822 5.25595 d28 3.10952 0.00025 0.00098 0.02332 0.02430 3.13382 d29 1.05736 0.00024 0.00144 0.02114 0.02258 1.07994 d30 5.16975 0.00020 0.00071 0.02157 0.02227 5.19203 d31 2.76842 0.00004 0.01471 0.03637 0.05108 2.81951 d32 0.71377 0.00016 0.01595 0.03934 0.05529 0.76906 d33 4.84461 0.00063 0.01511 0.03917 0.05428 4.89889 d34 0.95540 -0.00004 -0.01707 0.00100 -0.01607 0.93933 d35 -1.17515 0.00061 -0.01726 0.00602 -0.01124 -1.18640 d36 3.06054 0.00029 -0.01707 0.00140 -0.01568 3.04487 d37 -1.93463 -0.00001 -0.00202 -0.05274 -0.05475 -1.98939 d38 2.23956 0.00004 -0.00202 -0.05326 -0.05528 2.18428 d39 0.15640 -0.00003 -0.00201 -0.05444 -0.05644 0.09996 d5 9.58944 0.00069 0.00612 0.00927 0.01539 9.60483 d9 5.75959 -0.01757 0.00000 0.00000 0.00000 5.75959 Item Value Threshold Converged? Maximum Force 0.004767 0.002500 NO RMS Force 0.000853 0.001667 YES Maximum Displacement 0.068564 0.010000 NO RMS Displacement 0.017980 0.006667 NO Predicted change in Energy=-1.321334D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.364322( 1) 3 3 N 2 1.342226( 2) 1 121.447( 42) 4 4 C 3 1.343340( 3) 2 119.204( 43) 1 -0.093( 82) 0 5 5 C 4 1.364144( 4) 3 121.545( 44) 2 0.311( 83) 0 6 6 C 1 1.404779( 5) 2 121.439( 45) 3 -1.181( 84) 0 7 7 C 6 1.530676( 6) 1 121.919( 46) 2 178.206( 85) 0 8 8 Si 7 1.942445( 7) 6 117.685( 47) 1 550.316( 86) 0 9 9 C 8 1.899380( 8) 7 111.088( 48) 6 307.665( 87) 0 10 10 C 8 1.883915( 9) 7 109.497( 49) 6 193.337( 88) 0 11 11 C 8 1.881770( 10) 7 109.988( 50) 6 70.302( 89) 0 12 12 Si 7 1.959753( 11) 6 111.996( 51) 1 330.000( 90) 0 13 13 C 12 1.879165( 12) 7 113.842( 52) 6 195.901( 91) 0 14 14 C 12 1.892415( 13) 7 109.479( 53) 6 77.454( 92) 0 15 15 C 12 1.886027( 14) 7 109.663( 54) 6 315.156( 93) 0 16 16 C 3 1.495552( 15) 2 121.151( 55) 1 179.629( 94) 0 17 17 H 1 1.064364( 16) 2 117.562( 56) 3 180.552( 95) 0 18 18 H 2 1.068638( 17) 1 121.578( 57) 6 179.115( 96) 0 19 19 H 4 1.069581( 18) 3 116.745( 58) 2 180.602( 97) 0 20 20 H 5 1.062367( 19) 4 117.566( 59) 3 180.761( 98) 0 21 21 H 7 1.102173( 20) 6 103.987( 60) 1 439.039( 99) 0 22 22 H 9 1.087929( 21) 8 107.811( 61) 7 205.224(100) 0 23 23 H 9 1.085598( 22) 8 115.910( 62) 7 86.492(101) 0 24 24 H 9 1.088642( 23) 8 111.910( 63) 7 322.286(102) 0 25 25 H 10 1.087915( 24) 8 108.236( 64) 7 157.604(103) 0 26 26 H 10 1.088332( 25) 8 112.378( 65) 7 39.884(104) 0 27 27 H 10 1.081979( 26) 8 114.056( 66) 7 276.668(105) 0 28 28 H 11 1.087975( 27) 8 110.462( 67) 7 181.169(106) 0 29 29 H 11 1.087809( 28) 8 111.635( 68) 7 61.962(107) 0 30 30 H 11 1.088073( 29) 8 112.645( 69) 7 301.144(108) 0 31 31 H 13 1.089439( 30) 12 106.970( 70) 7 179.555(109) 0 32 32 H 13 1.084877( 31) 12 113.548( 71) 7 61.876(110) 0 33 33 H 13 1.084967( 32) 12 113.522( 72) 7 297.481(111) 0 34 34 H 14 1.088422( 33) 12 108.447( 73) 7 161.546(112) 0 35 35 H 14 1.088464( 34) 12 111.755( 74) 7 44.064(113) 0 36 36 H 14 1.086353( 35) 12 115.305( 75) 7 280.686(114) 0 37 37 H 15 1.085280( 36) 12 114.831( 76) 7 53.820(115) 0 38 38 H 15 1.087993( 37) 12 110.495( 77) 7 -67.975(116) 0 39 39 H 15 1.088506( 38) 12 109.357( 78) 7 174.458(117) 0 40 40 H 16 1.079342( 39) 3 109.025( 79) 2 -113.983(118) 0 41 41 H 16 1.079066( 40) 3 108.989( 80) 2 125.150(119) 0 42 42 H 16 1.077621( 41) 3 108.798( 81) 2 5.727(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.364322 3 7 0 1.145090 0.000000 2.064565 4 6 0 2.316004 -0.001896 1.406143 5 6 0 2.368272 0.002493 0.043007 6 6 0 1.198296 0.024695 -0.732722 7 6 0 1.212294 -0.015688 -2.262801 8 14 0 2.922948 -0.284351 -3.142900 9 6 0 4.214076 0.962876 -2.522371 10 6 0 2.754512 0.107954 -4.977801 11 6 0 3.521234 -2.046205 -2.861860 12 14 0 -0.319976 -1.001117 -2.985095 13 6 0 -0.125167 -1.492990 -4.788251 14 6 0 -1.865390 0.088153 -2.904962 15 6 0 -0.560503 -2.600419 -2.014798 16 6 0 1.137395 0.008284 3.560074 17 1 0 -0.943527 0.009096 -0.492488 18 1 0 -0.910389 -0.004699 1.923927 19 1 0 3.203684 -0.011858 2.002739 20 1 0 3.328050 -0.011861 -0.412231 21 1 0 0.972763 1.018621 -2.558800 22 1 0 4.959718 1.087030 -3.304799 23 1 0 4.759388 0.676076 -1.628557 24 1 0 3.778411 1.944862 -2.346185 25 1 0 3.742497 0.343382 -5.367697 26 1 0 2.128375 0.979410 -5.159414 27 1 0 2.365811 -0.710028 -5.569829 28 1 0 4.489177 -2.199127 -3.334502 29 1 0 2.835800 -2.775355 -3.288299 30 1 0 3.634649 -2.286842 -1.806808 31 1 0 -1.027220 -2.035487 -5.069095 32 1 0 0.712159 -2.159027 -4.967803 33 1 0 -0.039303 -0.646280 -5.461202 34 1 0 -2.609831 -0.319564 -3.586312 35 1 0 -1.659885 1.104858 -3.234861 36 1 0 -2.341531 0.147632 -1.930326 37 1 0 -0.644613 -2.473328 -0.940272 38 1 0 0.263896 -3.285886 -2.199810 39 1 0 -1.468793 -3.095131 -2.354083 40 1 0 1.553485 0.941113 3.908899 41 1 0 1.720192 -0.826002 3.918820 42 1 0 0.120237 -0.088191 3.902634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364322 0.000000 3 N 2.360860 1.342226 0.000000 4 C 2.709449 2.316382 1.343340 0.000000 5 C 2.368663 2.711935 2.362811 1.364144 0.000000 6 C 1.404779 2.415392 2.797901 2.413445 1.403955 7 C 2.567132 3.824385 4.327916 3.831385 2.579412 8 Si 4.301430 5.379548 5.509930 4.598038 3.246529 9 C 5.004789 5.813084 5.602301 4.468409 3.303104 10 C 5.690122 6.915311 7.224736 6.399929 5.036747 11 C 4.977578 5.869128 5.839750 4.883403 3.736943 12 Si 3.164714 4.474601 5.352356 5.218218 4.171728 13 C 5.017174 6.332365 7.127668 6.822990 5.638684 14 C 3.453441 4.659854 5.810934 6.006479 5.159628 15 C 3.337027 4.300558 5.129564 5.170053 4.425769 16 C 3.737361 2.472865 1.495552 2.455329 3.726238 17 H 1.064364 2.082804 3.301654 3.772196 3.354818 18 H 2.128456 1.068638 2.060289 3.267678 3.779884 19 H 3.778187 3.266697 2.059557 1.069581 2.130415 20 H 3.353505 3.772559 3.301511 2.081062 1.062367 21 H 2.920841 4.168302 4.737381 4.308888 3.122397 22 H 6.058228 6.897907 6.675559 5.510712 4.370311 23 H 5.075534 5.662701 5.211466 3.954639 2.994207 24 H 4.854221 5.641520 5.492867 4.473082 3.386670 25 H 6.552585 7.710012 7.880543 6.931018 5.592891 26 H 5.666461 6.931693 7.356084 6.641137 5.298784 27 H 6.092963 7.360955 7.763908 7.011998 5.657882 28 H 6.008975 6.860599 6.720789 5.658995 4.555540 29 H 5.153375 6.114838 6.262128 5.477230 4.362640 30 H 4.658850 5.338202 5.139561 4.157266 3.204151 31 H 5.558247 6.825485 7.729893 7.565801 6.466554 32 H 5.463298 6.727880 7.369058 6.917566 5.702902 33 H 5.499450 6.856166 7.645759 7.288561 6.042652 34 H 4.446906 5.605544 6.792198 7.020639 6.169051 35 H 3.800033 5.012825 6.096926 6.210596 5.309018 36 H 3.038210 4.044660 5.304477 5.731231 5.108557 37 H 2.723415 3.441516 4.283623 4.514298 4.021691 38 H 3.963061 4.854867 5.455130 5.291373 4.502451 39 H 4.156789 5.056058 5.994720 6.167016 5.483100 40 H 4.310278 3.126320 2.110462 2.781095 4.060788 41 H 4.358726 3.188541 2.109807 2.710662 4.016010 42 H 3.905482 2.542688 2.106324 3.325855 4.467505 6 7 8 9 10 6 C 0.000000 7 C 1.530676 0.000000 8 Si 2.979747 1.942445 0.000000 9 C 3.630145 3.167911 1.899380 0.000000 10 C 4.522106 3.124892 1.883915 2.981670 0.000000 11 C 3.770663 3.132583 1.881770 3.106422 3.115361 12 Si 2.903554 1.959753 3.324938 4.962762 3.827975 13 C 4.527940 3.217005 3.668650 5.476725 3.300227 14 C 3.756172 3.145679 4.808696 6.153976 5.063650 15 C 3.410032 3.144065 4.332576 5.979239 5.206150 16 C 4.293259 5.823406 6.942888 6.882829 8.690242 17 H 2.155310 2.789656 4.696852 5.624142 5.814060 18 H 3.391932 4.694102 6.359671 6.853167 7.815244 19 H 3.392000 4.707492 5.160491 4.737891 6.996003 20 H 2.154043 2.810880 2.773971 2.487538 4.603014 21 H 2.091247 1.102173 2.417050 3.241997 3.139349 22 H 4.678934 4.042887 2.460758 1.087929 2.936062 23 H 3.729369 3.669152 2.566743 1.085598 3.944582 24 H 3.598235 3.230429 2.517135 1.088642 3.368681 25 H 5.296935 4.021348 2.452637 2.949923 1.087915 26 H 4.623001 3.196842 2.508938 3.362205 1.088332 27 H 5.029962 3.570595 2.526180 3.937219 1.081979 28 H 4.748109 4.080921 2.481159 3.276202 3.321463 29 H 4.129489 3.362020 2.496765 4.057174 3.342827 30 H 3.526001 3.351698 2.510305 3.377637 4.069999 31 H 5.291636 4.119502 4.730806 6.553408 4.347892 32 H 4.789664 3.487273 3.425240 5.290542 3.051312 33 H 4.933598 3.491978 3.778948 5.414549 2.933930 34 H 4.771093 4.056188 5.550631 7.024410 5.558344 35 H 3.949259 3.232636 4.789647 5.918717 4.849593 36 H 3.738950 3.573077 5.419565 6.632580 5.937872 37 H 3.111191 3.352190 4.729766 6.157710 5.875263 38 H 3.739706 3.405528 4.119367 5.810331 5.043664 39 H 4.413105 4.084058 5.273529 6.985037 5.914386 40 H 4.744536 6.254738 7.287322 6.959917 9.006112 41 H 4.757405 6.255158 7.183864 7.135018 9.005107 42 H 4.760408 6.261823 7.585066 7.690575 9.264989 11 12 13 14 15 11 C 0.000000 12 Si 3.982749 0.000000 13 C 4.160921 1.879165 0.000000 14 C 5.794226 1.892415 3.012502 0.000000 15 C 4.205382 1.886027 3.017940 3.118260 0.000000 16 C 7.151562 6.781007 8.575688 7.128800 6.384934 17 H 5.456397 2.760875 4.623803 2.583817 3.045275 18 H 6.834529 5.043802 6.919894 4.923294 4.730089 19 H 5.282398 6.186542 7.706656 7.056277 6.083614 20 H 3.190072 4.572347 5.767842 5.761557 4.938593 21 H 3.997463 2.435619 3.533283 3.006778 3.967908 22 H 3.476003 5.686628 5.891789 6.909394 6.762708 23 H 3.234946 5.518434 6.208654 6.772189 6.259859 24 H 4.032454 5.087610 5.746341 5.967587 6.292501 25 H 3.469626 4.897771 4.320513 6.130139 6.198686 26 H 4.046376 3.826823 3.365854 4.671943 5.471184 27 H 3.233183 3.738855 2.725594 5.063761 4.977463 28 H 1.087975 4.968427 4.889190 6.767324 5.234685 29 H 1.087809 3.633013 3.558320 5.517954 3.631430 30 H 1.088073 4.322096 4.863684 6.090729 4.211994 31 H 5.055732 2.431701 1.089439 3.145767 3.140972 32 H 3.512638 2.517377 1.084877 3.993606 3.245725 33 H 4.625342 2.517100 1.084967 3.226197 3.995999 34 H 6.410622 2.463617 2.999190 1.088422 3.445533 35 H 6.075551 2.508559 3.393699 1.088464 4.052934 36 H 6.328719 2.553203 3.971353 1.086353 3.275818 37 H 4.607517 2.540492 4.004727 3.451303 1.085280 38 H 3.547586 2.485508 3.172676 4.051572 1.087993 39 H 5.124300 2.470396 3.208951 3.254851 1.088506 40 H 7.657629 7.403328 9.186030 7.671046 7.218142 41 H 7.121114 7.201180 8.925430 7.762479 6.599844 42 H 7.820421 6.961899 8.807109 7.093461 6.464573 16 17 18 19 20 16 C 0.000000 17 H 4.555601 0.000000 18 H 2.621176 2.416682 0.000000 19 H 2.587518 4.840037 4.114834 0.000000 20 H 4.536362 4.272382 4.839634 2.418170 0.000000 21 H 6.203910 2.993484 4.968731 5.181364 3.349183 22 H 7.930972 6.627166 7.936599 5.697470 3.498121 23 H 6.362913 5.853097 6.725323 4.009960 2.000358 24 H 6.753458 5.429556 6.634718 4.803353 2.787789 25 H 9.306124 6.770393 8.656691 7.398638 4.985440 26 H 8.829190 5.670827 7.770218 7.309948 4.995757 27 H 9.240136 6.103134 8.208981 7.650704 5.292841 28 H 7.977611 6.516714 7.849962 5.909550 3.830407 29 H 7.585080 5.463793 6.991264 5.980580 4.018828 30 H 6.348804 5.287577 6.307451 4.458019 2.685961 31 H 9.128259 5.013248 7.282865 8.485662 6.689531 32 H 8.809242 5.241230 7.400658 7.707560 5.675072 33 H 9.121211 5.092667 7.463950 8.162712 6.101939 34 H 8.075891 3.529353 5.774944 8.070262 6.740023 35 H 7.429562 3.038827 5.329724 7.234211 5.838989 36 H 6.501295 2.010220 4.114200 6.800283 5.871474 37 H 5.439399 2.540136 3.790568 5.434109 4.703159 38 H 6.692594 3.902528 5.399106 6.084656 4.827393 39 H 7.169425 3.657549 5.306973 7.093695 6.023873 40 H 1.079342 5.145477 3.302324 2.695321 4.767537 41 H 1.079066 5.220386 3.402071 2.556354 4.691059 42 H 1.077621 4.523070 2.232586 3.622579 5.377170 21 22 23 24 25 21 H 0.000000 22 H 4.056723 0.000000 23 H 3.914232 1.737470 0.000000 24 H 2.962227 1.746512 1.757021 0.000000 25 H 4.002159 2.508025 3.889206 3.419879 0.000000 26 H 2.846080 3.386397 4.413751 3.401320 1.747370 27 H 3.741004 3.884345 4.814989 4.408601 1.745220 28 H 4.829160 3.319807 3.354110 4.319098 3.340025 29 H 4.289211 4.407869 4.285710 4.904747 3.856490 30 H 4.310129 3.922090 3.174223 4.268363 4.428277 31 H 4.430473 6.978988 7.257734 6.808194 5.338387 32 H 3.996080 5.598591 5.963928 5.754710 3.950305 33 H 3.495728 5.713550 6.282136 5.567072 3.910266 34 H 3.959988 7.704274 7.689571 6.890224 6.630603 35 H 2.719436 6.619996 6.631073 5.574084 5.857863 36 H 3.483984 7.488650 7.126946 6.391922 6.990653 37 H 4.174835 7.048096 6.292512 6.407819 6.839787 38 H 4.377230 6.511078 6.019379 6.303489 5.942033 39 H 4.788117 7.727877 7.317010 7.275627 6.932733 40 H 6.494180 7.978794 6.404020 6.714453 9.550094 41 H 6.776492 8.144623 6.501257 7.152918 9.575833 42 H 6.610746 8.760640 7.259470 7.520856 9.962232 26 27 28 29 30 26 H 0.000000 27 H 1.754713 0.000000 28 H 4.359678 3.423856 0.000000 29 H 4.254384 3.113173 1.751522 0.000000 30 H 4.917035 4.272777 1.752644 1.752604 0.000000 31 H 4.365265 3.676987 5.785000 4.317587 5.695500 32 H 3.448502 2.279605 4.115234 2.776769 4.306875 33 H 2.726311 2.408410 5.238446 4.185772 5.435436 34 H 5.158738 5.370644 7.347930 5.981189 6.784567 35 H 4.250947 4.995209 6.981204 5.938863 6.447872 36 H 5.576641 6.011708 7.357823 6.098582 6.454197 37 H 6.116537 5.796955 5.671272 4.209244 4.370098 38 H 5.516184 4.733933 4.507945 2.839039 3.537586 39 H 6.116485 5.543820 6.104216 4.416395 5.195957 40 H 9.086598 9.655694 8.422960 8.200983 6.886236 41 H 9.265013 9.511295 7.884379 7.548982 6.211443 42 H 9.343078 9.754837 8.713199 8.142767 7.055700 31 32 33 34 35 31 H 0.000000 32 H 1.746699 0.000000 33 H 1.749178 1.759699 0.000000 34 H 2.765447 4.040762 3.198370 0.000000 35 H 3.691402 4.391198 3.263337 1.747826 0.000000 36 H 4.042931 4.885894 4.289246 1.741421 1.755771 37 H 4.169566 4.261528 4.913585 3.937297 4.370278 38 H 3.385746 3.022008 4.206676 4.356576 4.904171 39 H 2.947733 3.530492 4.206484 3.244091 4.295602 40 H 9.804313 9.440049 9.636160 8.666066 7.834913 41 H 9.475956 9.042408 9.545310 8.679434 8.144218 42 H 9.252057 9.128164 9.381810 7.974404 7.452250 36 37 38 39 40 36 H 0.000000 37 H 3.275541 0.000000 38 H 4.318555 1.752734 0.000000 39 H 3.384783 1.750649 1.749971 0.000000 40 H 7.063803 6.324911 7.539687 8.040545 0.000000 41 H 7.187354 5.649492 6.753478 7.393773 1.774989 42 H 6.335562 5.452303 6.890989 7.121321 1.764569 41 42 41 H 0.000000 42 H 1.761954 0.000000 Interatomic angles: C1-C2-N3=121.4465 C2-N3-C4=119.2038 N3-C4-C5=121.545 C2-C1-C6=121.4391 C1-C6-C7=121.9194 C6-C7-Si8=117.6853 C7-Si8-C9=111.0879 C7-Si8-C10=109.4971 C9-Si8-C10=104.0186 C7-Si8-C11=109.9883 C9-Si8-C11=110.4806 C10-Si8-C11=111.6452 C6-C7-Si12=111.9957 Si8-C7-Si12=116.874 C7-Si12-C13=113.8421 C7-Si12-C14=109.4793 C13-Si12-C14=106.0189 C7-Si12-C15=109.6631 C13-Si12-C15=106.5541 C14-Si12-C15=111.233 C2-N3-C16=121.1512 C4-N3-C16=119.6444 C2-C1-H17=117.5619 C6-C1-H17=120.9759 C1-C2-H18=121.5782 N3-C2-H18=116.9747 N3-C4-H19=116.7454 C5-C4-H19=121.7089 C4-C5-H20=117.5659 C6-C7-H21=103.9874 Si8-C7-H21=101.5081 Si12-C7-H21=101.7107 Si8-C9-H22=107.8105 Si8-C9-H23=115.9102 H22-C9-H23=106.1414 Si8-C9-H24=111.9104 H22-C9-H24=106.7225 H23-C9-H24=107.8229 Si8-C10-H25=108.236 Si8-C10-H26=112.3778 H25-C10-H26=106.8213 Si8-C10-H27=114.0557 H25-C10-H27=107.0827 H26-C10-H27=107.9003 Si8-C11-H28=110.4616 Si8-C11-H29=111.6352 H28-C11-H29=107.2219 Si8-C11-H30=112.6451 H28-C11-H30=107.3026 H29-C11-H30=107.311 Si12-C13-H31=106.9697 Si12-C13-H32=113.5481 H31-C13-H32=106.899 Si12-C13-H33=113.5217 H31-C13-H33=107.1122 H32-C13-H33=108.3835 Si12-C14-H34=108.4469 Si12-C14-H35=111.7547 H34-C14-H35=106.8162 Si12-C14-H36=115.3046 H34-C14-H36=106.4008 H35-C14-H36=107.6696 Si12-C15-H37=114.8315 Si12-C15-H38=110.4953 H37-C15-H38=107.5097 Si12-C15-H39=109.3569 H37-C15-H39=107.2872 H38-C15-H39=107.0334 N3-C16-H40=109.0248 N3-C16-H41=108.9892 H40-C16-H41=110.6435 N3-C16-H42=108.7983 H40-C16-H42=109.7862 H41-C16-H42=109.5658 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.700474 1.086204 -0.478681 2 6 0 3.052547 1.043294 -0.301384 3 7 0 3.681183 -0.099203 0.016560 4 6 0 2.961650 -1.223850 0.164903 5 6 0 1.608303 -1.233015 -0.006143 6 6 0 0.908963 -0.068319 -0.360399 7 6 0 -0.613060 -0.025661 -0.517229 8 14 0 -1.615326 -1.617099 -0.031554 9 6 0 -0.923197 -3.154202 -0.906720 10 6 0 -3.376705 -1.474534 -0.684514 11 6 0 -1.583989 -1.852253 1.835203 12 14 0 -1.360626 1.697240 0.042580 13 6 0 -3.218184 1.663587 0.324726 14 6 0 -1.061338 2.984891 -1.311531 15 6 0 -0.578715 2.228055 1.674741 16 6 0 5.164705 -0.140399 0.201331 17 1 0 1.267329 2.023082 -0.738516 18 1 0 3.658491 1.917468 -0.404529 19 1 0 3.501049 -2.109181 0.428041 20 1 0 1.100668 -2.154917 0.138862 21 1 0 -0.767664 0.007212 -1.608009 22 1 0 -1.726121 -3.884512 -0.981235 23 1 0 -0.103196 -3.657447 -0.403862 24 1 0 -0.604995 -2.933598 -1.924179 25 1 0 -3.790989 -2.477003 -0.768092 26 1 0 -3.415590 -1.033770 -1.678839 27 1 0 -4.040159 -0.908845 -0.043808 28 1 0 -2.126094 -2.753353 2.114185 29 1 0 -2.055672 -1.019525 2.352316 30 1 0 -0.573979 -1.947367 2.228568 31 1 0 -3.510652 2.665655 0.636492 32 1 0 -3.524428 0.985664 1.114405 33 1 0 -3.787603 1.428154 -0.568295 34 1 0 -1.743408 3.817861 -1.151513 35 1 0 -1.277052 2.586950 -2.301412 36 1 0 -0.061100 3.408018 -1.337027 37 1 0 0.506329 2.250657 1.674237 38 1 0 -0.891983 1.566913 2.480025 39 1 0 -0.922965 3.228325 1.931253 40 1 0 5.599465 -0.748648 -0.577126 41 1 0 5.386099 -0.551902 1.173973 42 1 0 5.550545 0.863782 0.137982 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5524328 0.3070630 0.2281652 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1419.2695561643 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65696850 A.U. after 11 cycles Convg = 0.9109D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000483609 0.008912228 -0.000106222 2 6 -0.000082110 -0.000004458 -0.000044133 3 7 0.000379801 0.000177972 -0.000029007 4 6 -0.000119534 -0.000037542 0.000152665 5 6 0.000085006 0.000359737 -0.000247638 6 6 0.002339148 -0.015244914 0.000721077 7 6 -0.004189131 0.010492977 -0.000655902 8 14 0.000140332 0.000331869 0.000550825 9 6 -0.000152540 0.000146415 -0.000024652 10 6 -0.000071401 -0.000080502 0.000020610 11 6 -0.000075408 -0.000049365 -0.000035202 12 14 0.002790019 -0.004051043 0.000042467 13 6 -0.000110644 0.000152771 0.000029459 14 6 -0.000163444 -0.000118875 -0.000242483 15 6 -0.000059831 0.000156843 0.000307355 16 6 -0.000169377 -0.000078031 0.000002740 17 1 0.000374620 -0.000279734 0.000334700 18 1 0.000006389 -0.000014592 0.000073352 19 1 -0.000016166 -0.000032920 -0.000008052 20 1 0.000071913 0.000063724 -0.000204707 21 1 -0.000700019 -0.000446817 -0.000094221 22 1 0.000012676 0.000089598 0.000026740 23 1 0.000140019 -0.000489855 -0.000020811 24 1 -0.000117014 -0.000000689 0.000111468 25 1 0.000021488 -0.000011728 -0.000037891 26 1 -0.000051834 0.000035795 -0.000005133 27 1 -0.000130405 -0.000092755 0.000020012 28 1 -0.000012428 -0.000014446 -0.000020598 29 1 -0.000021438 -0.000022670 -0.000053139 30 1 0.000041424 0.000095765 0.000072053 31 1 0.000025296 0.000015134 -0.000053819 32 1 0.000173153 -0.000073103 -0.000009527 33 1 0.000127828 0.000055446 0.000006209 34 1 -0.000049886 -0.000014182 0.000073519 35 1 0.000020900 -0.000014732 0.000057887 36 1 -0.000202599 0.000266635 -0.000380130 37 1 -0.000076549 -0.000004384 -0.000258681 38 1 0.000194621 -0.000056028 0.000116707 39 1 0.000091046 -0.000126716 -0.000172409 40 1 0.000015552 -0.000025600 -0.000020680 41 1 0.000037363 0.000019522 0.000010878 42 1 -0.000033229 0.000013253 -0.000005685 ------------------------------------------------------------------- Cartesian Forces: Max 0.015244914 RMS 0.001938570 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000320( 1) 3 N 2 0.000032( 2) 1 -0.001273( 42) 4 C 3 0.000169( 3) 2 -0.000600( 43) 1 0.001847( 82) 0 5 C 4 0.000459( 4) 3 0.000046( 44) 2 0.000923( 83) 0 6 C 1 -0.000264( 5) 2 -0.002111( 45) 3 0.002376( 84) 0 7 C 6 0.000444( 6) 1 0.002945( 46) 2 0.001402( 85) 0 8 Si 7 -0.000509( 7) 6 -0.000394( 47) 1 0.000903( 86) 0 9 C 8 -0.000216( 8) 7 -0.000217( 48) 6 0.001710( 87) 0 10 C 8 -0.000008( 9) 7 -0.000836( 49) 6 -0.000782( 88) 0 11 C 8 -0.000036( 10) 7 -0.000178( 50) 6 0.000033( 89) 0 12 Si 7 -0.000063( 11) 6 0.005150( 51) 1 -0.017285( 90) 0 13 C 12 0.000010( 12) 7 -0.001222( 52) 6 -0.000061( 91) 0 14 C 12 0.000370( 13) 7 0.001216( 53) 6 0.002177( 92) 0 15 C 12 0.000003( 14) 7 -0.000393( 54) 6 -0.000031( 93) 0 16 C 3 -0.000012( 15) 2 -0.000415( 55) 1 0.000124( 94) 0 17 H 1 -0.000489( 16) 2 -0.000246( 56) 3 -0.000492( 95) 0 18 H 2 0.000033( 17) 1 0.000133( 57) 6 0.000025( 96) 0 19 H 4 -0.000018( 18) 3 -0.000005( 58) 2 0.000060( 97) 0 20 H 5 0.000152( 19) 4 0.000311( 59) 3 -0.000114( 98) 0 21 H 7 -0.000242( 20) 6 0.000339( 60) 1 -0.001583( 99) 0 22 H 9 0.000000( 21) 8 0.000165( 61) 7 0.000098( 100) 0 23 H 9 0.000183( 22) 8 -0.000714( 62) 7 0.000599( 101) 0 24 H 9 0.000064( 23) 8 -0.000150( 63) 7 0.000247( 102) 0 25 H 10 0.000031( 24) 8 0.000050( 64) 7 0.000044( 103) 0 26 H 10 0.000059( 25) 8 -0.000012( 65) 7 -0.000040( 104) 0 27 H 10 0.000106( 26) 8 -0.000158( 66) 7 0.000175( 105) 0 28 H 11 0.000000( 27) 8 0.000014( 67) 7 -0.000052( 106) 0 29 H 11 0.000050( 28) 8 -0.000026( 68) 7 0.000066( 107) 0 30 H 11 0.000053( 29) 8 -0.000192( 69) 7 -0.000128( 108) 0 31 H 13 -0.000015( 30) 12 0.000117( 70) 7 0.000034( 109) 0 32 H 13 0.000180( 31) 12 -0.000058( 71) 7 -0.000088( 110) 0 33 H 13 0.000050( 32) 12 -0.000060( 72) 7 0.000239( 111) 0 34 H 14 -0.000007( 33) 12 0.000082( 73) 7 0.000157( 112) 0 35 H 14 -0.000027( 34) 12 -0.000029( 74) 7 -0.000106( 113) 0 36 H 14 -0.000238( 35) 12 0.000918( 75) 7 0.000015( 114) 0 37 H 15 -0.000251( 36) 12 -0.000032( 76) 7 0.000183( 115) 0 38 H 15 0.000163( 37) 12 0.000056( 77) 7 0.000318( 116) 0 39 H 15 0.000035( 38) 12 -0.000010( 78) 7 0.000446( 117) 0 40 H 16 -0.000023( 39) 3 -0.000029( 79) 2 -0.000047( 118) 0 41 H 16 0.000009( 40) 3 0.000017( 80) 2 0.000081( 119) 0 42 H 16 0.000028( 41) 3 -0.000031( 81) 2 -0.000032( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.017285314 RMS 0.001762459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 10 out of a maximum of 130 on scan point 18 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 5 6 7 8 9 10 Trust test= 1.12D+00 RLast= 1.97D-01 DXMaxT set to 2.83D-01 Eigenvalues --- -0.00164 0.00147 0.00289 0.00636 0.00799 Eigenvalues --- 0.00856 0.01310 0.02476 0.03630 0.04166 Eigenvalues --- 0.04829 0.07332 0.07736 0.07787 0.07866 Eigenvalues --- 0.08076 0.08236 0.08250 0.08319 0.08516 Eigenvalues --- 0.09070 0.09173 0.09372 0.09443 0.09604 Eigenvalues --- 0.10547 0.11038 0.13033 0.13478 0.15868 Eigenvalues --- 0.17160 0.17780 0.17879 0.18323 0.18730 Eigenvalues --- 0.18827 0.19525 0.19728 0.19928 0.20183 Eigenvalues --- 0.20623 0.21030 0.21757 0.22036 0.22761 Eigenvalues --- 0.23257 0.24458 0.26574 0.28340 0.29195 Eigenvalues --- 0.29945 0.30200 0.30279 0.30683 0.31174 Eigenvalues --- 0.31598 0.31714 0.31910 0.32373 0.32594 Eigenvalues --- 0.33088 0.33179 0.33339 0.33694 0.33898 Eigenvalues --- 0.34071 0.34205 0.34480 0.35112 0.35157 Eigenvalues --- 0.35547 0.36041 0.36403 0.36807 0.37617 Eigenvalues --- 0.38115 0.38351 0.38382 0.38407 0.38445 Eigenvalues --- 0.38479 0.38508 0.38529 0.38592 0.38624 Eigenvalues --- 0.38676 0.38823 0.39035 0.39276 0.39290 Eigenvalues --- 0.39490 0.39808 0.40160 0.40590 0.40728 Eigenvalues --- 0.40836 0.41171 0.41250 0.41312 0.41611 Eigenvalues --- 0.42987 0.43885 0.45751 0.47260 0.49074 Eigenvalues --- 0.50277 0.51705 0.52179 0.55632 0.56551 Eigenvalues --- 0.61491 0.65380 0.68339 0.76522 0.83569 Eigenvalues --- 0.99891 2.14712 3.48406 24.157031000.00000 RFO step: Lambda=-2.06290271D-03. Quartic linear search produced a step of 0.08697. Maximum step size ( 0.283) exceeded in Quadratic search. -- Step size scaled by 0.136 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57820 -0.00032 0.00001 0.00077 0.00078 2.57898 r2 2.53644 0.00003 -0.00007 -0.00022 -0.00029 2.53615 r3 2.53855 0.00017 0.00004 -0.00012 -0.00009 2.53846 r4 2.57786 0.00046 -0.00003 0.00007 0.00004 2.57790 r5 2.65465 -0.00026 0.00001 -0.00130 -0.00129 2.65336 r6 2.89256 0.00044 -0.00006 0.00325 0.00318 2.89574 r7 3.67069 -0.00051 0.00021 -0.00035 -0.00014 3.67055 r8 3.58931 -0.00022 0.00027 0.00279 0.00306 3.59237 r9 3.56008 -0.00001 -0.00006 0.00011 0.00005 3.56013 r10 3.55603 -0.00004 0.00001 -0.00054 -0.00053 3.55550 r11 3.70340 -0.00006 -0.00027 -0.00114 -0.00141 3.70198 r12 3.55111 0.00001 0.00002 0.00069 0.00071 3.55181 r13 3.57615 0.00037 -0.00008 0.00005 -0.00003 3.57611 r14 3.56407 0.00000 0.00000 -0.00008 -0.00009 3.56399 r15 2.82618 -0.00001 -0.00001 0.00019 0.00018 2.82636 r16 2.01136 -0.00049 0.00003 -0.00199 -0.00195 2.00940 r17 2.01943 0.00003 0.00000 0.00004 0.00004 2.01947 r18 2.02121 -0.00002 0.00001 -0.00005 -0.00004 2.02117 r19 2.00758 0.00015 -0.00004 0.00064 0.00060 2.00818 r20 2.08281 -0.00024 -0.00003 -0.00111 -0.00114 2.08167 r21 2.05589 0.00000 -0.00007 -0.00053 -0.00060 2.05529 r22 2.05148 0.00018 0.00008 0.00166 0.00175 2.05323 r23 2.05724 0.00006 -0.00002 -0.00049 -0.00051 2.05672 r24 2.05586 0.00003 -0.00002 0.00005 0.00002 2.05589 r25 2.05665 0.00006 -0.00001 0.00057 0.00056 2.05721 r26 2.04464 0.00011 0.00001 -0.00107 -0.00106 2.04359 r27 2.05598 0.00000 -0.00001 -0.00012 -0.00013 2.05585 r28 2.05566 0.00005 -0.00002 -0.00047 -0.00050 2.05516 r29 2.05616 0.00005 0.00005 0.00082 0.00087 2.05703 r30 2.05874 -0.00001 0.00000 0.00004 0.00004 2.05878 r31 2.05012 0.00018 -0.00003 -0.00030 -0.00033 2.04979 r32 2.05029 0.00005 0.00002 0.00036 0.00037 2.05066 r33 2.05682 -0.00001 0.00002 0.00022 0.00024 2.05706 r34 2.05690 -0.00003 0.00003 0.00037 0.00040 2.05730 r35 2.05291 -0.00024 -0.00006 -0.00111 -0.00117 2.05174 r36 2.05088 -0.00025 0.00011 -0.00059 -0.00048 2.05040 r37 2.05601 0.00016 -0.00005 0.00077 0.00072 2.05673 r38 2.05698 0.00004 0.00001 -0.00016 -0.00016 2.05682 r39 2.03966 -0.00002 -0.00001 0.00001 0.00000 2.03966 r40 2.03914 0.00001 0.00001 -0.00008 -0.00007 2.03907 r41 2.03641 0.00003 0.00000 0.00002 0.00002 2.03643 a1 2.11964 -0.00127 -0.00003 0.00102 0.00099 2.12063 a2 2.08050 -0.00060 -0.00004 0.00023 0.00020 2.08069 a3 2.12136 0.00005 0.00007 -0.00109 -0.00102 2.12034 a4 2.11951 -0.00211 0.00010 -0.00120 -0.00110 2.11841 a5 2.12789 0.00294 -0.00047 0.01245 0.01198 2.13988 a6 2.05400 -0.00039 0.00035 -0.00031 0.00004 2.05404 a7 1.93885 -0.00022 0.00029 0.00631 0.00660 1.94545 a8 1.91109 -0.00084 -0.00017 -0.00296 -0.00312 1.90796 a9 1.91966 -0.00018 -0.00053 -0.00644 -0.00697 1.91269 a10 1.95469 0.00515 -0.00071 0.00621 0.00550 1.96020 a11 1.98692 -0.00122 0.00022 0.00216 0.00238 1.98930 a12 1.91077 0.00122 0.00003 0.00292 0.00295 1.91372 a13 1.91398 -0.00039 -0.00030 -0.00205 -0.00235 1.91163 a14 2.11449 -0.00042 0.00013 -0.00070 -0.00058 2.11391 a15 2.05184 -0.00025 0.00006 -0.00165 -0.00158 2.05026 a16 2.12194 0.00013 -0.00004 -0.00038 -0.00042 2.12152 a17 2.03759 0.00000 -0.00003 0.00027 0.00024 2.03783 a18 2.05191 0.00031 -0.00008 0.00130 0.00122 2.05313 a19 1.81492 0.00034 0.00034 0.00125 0.00159 1.81652 a20 1.88165 0.00016 0.00032 -0.00076 -0.00044 1.88121 a21 2.02302 -0.00071 -0.00097 -0.01364 -0.01461 2.00841 a22 1.95320 -0.00015 0.00066 0.01265 0.01331 1.96652 a23 1.88908 0.00005 0.00009 -0.00004 0.00004 1.88912 a24 1.96136 -0.00001 -0.00007 -0.00390 -0.00398 1.95739 a25 1.99065 -0.00016 -0.00001 0.00456 0.00454 1.99519 a26 1.92792 0.00001 0.00020 0.00287 0.00307 1.93099 a27 1.94840 -0.00003 0.00027 0.00332 0.00359 1.95199 a28 1.96603 -0.00019 -0.00050 -0.00778 -0.00828 1.95774 a29 1.86697 0.00012 0.00005 -0.00149 -0.00144 1.86553 a30 1.98179 -0.00006 0.00018 0.00286 0.00304 1.98483 a31 1.98133 -0.00006 -0.00019 -0.00144 -0.00163 1.97970 a32 1.89276 0.00008 -0.00018 -0.00143 -0.00161 1.89114 a33 1.95049 -0.00003 -0.00025 -0.00836 -0.00861 1.94188 a34 2.01244 0.00092 0.00037 0.01235 0.01272 2.02517 a35 2.00419 -0.00003 -0.00042 0.00072 0.00030 2.00449 a36 1.92851 0.00006 0.00002 -0.00107 -0.00105 1.92745 a37 1.90864 -0.00001 0.00032 0.00036 0.00068 1.90932 a38 1.90284 -0.00003 -0.00003 -0.00001 -0.00004 1.90280 a39 1.90222 0.00002 0.00001 -0.00009 -0.00008 1.90214 a40 1.89889 -0.00003 0.00002 -0.00008 -0.00006 1.89883 d1 -0.00162 0.00185 -0.00006 0.00231 0.00225 0.00063 d2 0.00543 0.00092 -0.00027 -0.00108 -0.00135 0.00408 d3 -0.02061 0.00238 0.00034 0.00351 0.00386 -0.01675 d4 3.11029 0.00140 -0.00005 0.00963 0.00958 3.11987 d6 5.36977 0.00171 0.00240 0.02003 0.02243 5.39219 d7 3.37437 -0.00078 0.00179 0.01359 0.01537 3.38975 d8 1.22699 0.00003 0.00179 0.01113 0.01292 1.23991 d10 3.41911 -0.00006 -0.00165 -0.00651 -0.00816 3.41095 d11 1.35184 0.00218 -0.00124 0.00506 0.00381 1.35565 d12 5.50051 -0.00003 -0.00100 -0.00384 -0.00485 5.49567 d13 3.13512 0.00012 0.00024 -0.00022 0.00001 3.13513 d14 3.15123 -0.00049 -0.00001 -0.00103 -0.00104 3.15019 d15 3.12615 0.00003 0.00029 0.00170 0.00199 3.12814 d16 3.15210 0.00006 -0.00035 -0.00265 -0.00300 3.14910 d17 3.15488 -0.00011 -0.00030 -0.00603 -0.00633 3.14856 d18 7.66268 -0.00158 0.00035 -0.00345 -0.00309 7.65958 d19 3.58183 0.00010 0.00526 0.12840 0.13365 3.71548 d20 1.50957 0.00060 0.00596 0.14092 0.14688 1.65645 d21 5.62496 0.00025 0.00595 0.13471 0.14067 5.76563 d22 2.75071 0.00004 0.00198 0.02918 0.03116 2.78187 d23 0.69610 -0.00004 0.00187 0.03194 0.03381 0.72991 d24 4.82876 0.00018 0.00195 0.03181 0.03376 4.86252 d25 3.16199 -0.00005 0.00177 0.02383 0.02560 3.18759 d26 1.08145 0.00007 0.00140 0.01898 0.02037 1.10182 d27 5.25595 -0.00013 0.00158 0.02152 0.02311 5.27905 d28 3.13382 0.00003 0.00211 -0.00323 -0.00111 3.13271 d29 1.07994 -0.00009 0.00196 -0.00371 -0.00175 1.07819 d30 5.19203 0.00024 0.00194 -0.00545 -0.00351 5.18852 d31 2.81951 0.00016 0.00444 0.06339 0.06783 2.88733 d32 0.76906 -0.00011 0.00481 0.06996 0.07477 0.84383 d33 4.89889 0.00002 0.00472 0.07006 0.07478 4.97368 d34 0.93933 0.00018 -0.00140 -0.04498 -0.04638 0.89296 d35 -1.18640 0.00032 -0.00098 -0.04522 -0.04620 -1.23259 d36 3.04487 0.00045 -0.00136 -0.04296 -0.04433 3.00054 d37 -1.98939 -0.00005 -0.00476 -0.00052 -0.00528 -1.99466 d38 2.18428 0.00008 -0.00481 -0.00032 -0.00513 2.17915 d39 0.09996 -0.00003 -0.00491 -0.00040 -0.00531 0.09464 d5 9.60483 0.00090 0.00134 0.01017 0.01151 9.61634 d9 5.75959 -0.01729 0.00000 0.00000 0.00000 5.75959 Item Value Threshold Converged? Maximum Force 0.005150 0.002500 NO RMS Force 0.000788 0.001667 YES Maximum Displacement 0.146881 0.010000 NO RMS Displacement 0.027181 0.006667 NO Predicted change in Energy=-3.415286D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.364736( 1) 3 3 N 2 1.342071( 2) 1 121.503( 42) 4 4 C 3 1.343295( 3) 2 119.215( 43) 1 0.036( 82) 0 5 5 C 4 1.364164( 4) 3 121.487( 44) 2 0.234( 83) 0 6 6 C 1 1.404097( 5) 2 121.376( 45) 3 -0.960( 84) 0 7 7 C 6 1.532360( 6) 1 122.606( 46) 2 178.755( 85) 0 8 8 Si 7 1.942370( 7) 6 117.688( 47) 1 550.976( 86) 0 9 9 C 8 1.901000( 8) 7 111.466( 48) 6 308.950( 87) 0 10 10 C 8 1.883940( 9) 7 109.318( 49) 6 194.218( 88) 0 11 11 C 8 1.881488( 10) 7 109.589( 50) 6 71.042( 89) 0 12 12 Si 7 1.959006( 11) 6 112.311( 51) 1 330.000( 90) 0 13 13 C 12 1.879539( 12) 7 113.978( 52) 6 195.433( 91) 0 14 14 C 12 1.892396( 13) 7 109.648( 53) 6 77.673( 92) 0 15 15 C 12 1.885982( 14) 7 109.529( 54) 6 314.879( 93) 0 16 16 C 3 1.495645( 15) 2 121.118( 55) 1 179.630( 94) 0 17 17 H 1 1.063330( 16) 2 117.471( 56) 3 180.493( 95) 0 18 18 H 2 1.068659( 17) 1 121.554( 57) 6 179.229( 96) 0 19 19 H 4 1.069559( 18) 3 116.759( 58) 2 180.430( 97) 0 20 20 H 5 1.062684( 19) 4 117.636( 59) 3 180.399( 98) 0 21 21 H 7 1.101570( 20) 6 104.079( 60) 1 438.862( 99) 0 22 22 H 9 1.087611( 21) 8 107.786( 61) 7 212.882(100) 0 23 23 H 9 1.086522( 22) 8 115.073( 62) 7 94.908(101) 0 24 24 H 9 1.088372( 23) 8 112.673( 63) 7 330.346(102) 0 25 25 H 10 1.087928( 24) 8 108.239( 64) 7 159.389(103) 0 26 26 H 10 1.088628( 25) 8 112.150( 65) 7 41.821(104) 0 27 27 H 10 1.081419( 26) 8 114.316( 66) 7 278.602(105) 0 28 28 H 11 1.087908( 27) 8 110.637( 67) 7 182.635(106) 0 29 29 H 11 1.087545( 28) 8 111.841( 68) 7 63.130(107) 0 30 30 H 11 1.088535( 29) 8 112.170( 69) 7 302.468(108) 0 31 31 H 13 1.089457( 30) 12 106.887( 70) 7 179.491(109) 0 32 32 H 13 1.084703( 31) 12 113.722( 71) 7 61.776(110) 0 33 33 H 13 1.085165( 32) 12 113.428( 72) 7 297.280(111) 0 34 34 H 14 1.088552( 33) 12 108.355( 73) 7 165.432(112) 0 35 35 H 14 1.088675( 34) 12 111.261( 74) 7 48.348(113) 0 36 36 H 14 1.085731( 35) 12 116.034( 75) 7 284.971(114) 0 37 37 H 15 1.085025( 36) 12 114.849( 76) 7 51.163(115) 0 38 38 H 15 1.088374( 37) 12 110.435( 77) 7 -70.622(116) 0 39 39 H 15 1.088423( 38) 12 109.396( 78) 7 171.918(117) 0 40 40 H 16 1.079343( 39) 3 109.023( 79) 2 -114.286(118) 0 41 41 H 16 1.079031( 40) 3 108.985( 80) 2 124.856(119) 0 42 42 H 16 1.077630( 41) 3 108.795( 81) 2 5.423(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.364736 3 7 0 1.144264 0.000000 2.066031 4 6 0 2.315919 0.000741 1.409019 5 6 0 2.368404 0.006238 0.045875 6 6 0 1.198604 0.020076 -0.731051 7 6 0 1.232111 -0.007408 -2.262798 8 14 0 2.948457 -0.302847 -3.122839 9 6 0 4.275290 0.882472 -2.453262 10 6 0 2.813685 0.135810 -4.950035 11 6 0 3.485847 -2.087014 -2.862152 12 14 0 -0.294754 -0.971058 -3.022909 13 6 0 -0.082047 -1.433790 -4.832136 14 6 0 -1.833691 0.128749 -2.965823 15 6 0 -0.556934 -2.582288 -2.078385 16 6 0 1.134226 0.008269 3.561619 17 1 0 -0.943397 0.008115 -0.490517 18 1 0 -0.910646 -0.002998 1.923974 19 1 0 3.203038 -0.006460 2.006451 20 1 0 3.328084 -0.000047 -0.410491 21 1 0 1.002285 1.029676 -2.554504 22 1 0 4.959828 1.108975 -3.267511 23 1 0 4.887936 0.481627 -1.650443 24 1 0 3.860188 1.831856 -2.120226 25 1 0 3.815760 0.322801 -5.330123 26 1 0 2.240444 1.046968 -5.112204 27 1 0 2.381346 -0.642329 -5.564079 28 1 0 4.467784 -2.259241 -3.297676 29 1 0 2.798383 -2.788889 -3.328540 30 1 0 3.548687 -2.347100 -1.807015 31 1 0 -0.984099 -1.966819 -5.130631 32 1 0 0.753553 -2.100324 -5.016761 33 1 0 0.012962 -0.575111 -5.488814 34 1 0 -2.591544 -0.308263 -3.613606 35 1 0 -1.622898 1.123211 -3.355470 36 1 0 -2.296629 0.250322 -1.991286 37 1 0 -0.610353 -2.475127 -0.999987 38 1 0 0.243269 -3.286379 -2.298585 39 1 0 -1.486144 -3.045580 -2.404875 40 1 0 1.554671 0.938894 3.911113 41 1 0 1.712168 -0.828997 3.921169 42 1 0 0.115995 -0.082828 3.902494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364736 0.000000 3 N 2.361742 1.342071 0.000000 4 C 2.710870 2.316342 1.343295 0.000000 5 C 2.368856 2.710862 2.362115 1.364164 0.000000 6 C 1.404097 2.414410 2.797682 2.414263 1.404364 7 C 2.576510 3.831078 4.329727 3.828439 2.573193 8 Si 4.305489 5.378052 5.501927 4.585848 3.236162 9 C 5.007530 5.799481 5.568312 4.419706 3.263386 10 C 5.695446 6.914593 7.213224 6.379935 5.017388 11 C 4.969776 5.862878 5.841715 4.895953 3.753266 12 Si 3.188701 4.503473 5.376899 5.234691 4.179109 13 C 5.041034 6.361109 7.151525 6.838138 5.645652 14 C 3.489284 4.704545 5.848448 6.031160 5.171357 15 C 3.361261 4.339755 5.170926 5.204547 4.446409 16 C 3.737870 2.472414 1.495645 2.455635 3.726078 17 H 1.063330 2.081352 3.300656 3.772457 3.354959 18 H 2.128605 1.068659 2.059816 3.267402 3.778823 19 H 3.779595 3.266694 2.059646 1.069559 2.130876 20 H 3.353304 3.771946 3.301854 2.082090 1.062684 21 H 2.930921 4.174357 4.736005 4.300449 3.110576 22 H 6.042049 6.876586 6.650943 5.485287 4.348568 23 H 5.181491 5.763262 5.297096 4.025771 3.074335 24 H 4.769916 5.513774 5.315702 4.265362 3.201608 25 H 6.563111 7.712675 7.870463 6.911532 5.576415 26 H 5.678940 6.933000 7.336540 6.605046 5.263580 27 H 6.086245 7.354718 7.756388 7.002993 5.647336 28 H 5.994992 6.841297 6.702187 5.647213 4.551827 29 H 5.166046 6.134794 6.294078 5.518992 4.402760 30 H 4.622484 5.306794 5.127438 4.168326 3.219390 31 H 5.582133 6.857596 7.758238 7.584750 6.475218 32 H 5.490637 6.760378 7.397970 6.938739 5.716260 33 H 5.518876 6.877650 7.660697 7.294883 6.043084 34 H 4.457496 5.620945 6.805113 7.028900 6.171856 35 H 3.892888 5.116224 6.189626 6.282879 5.361648 36 H 3.049981 4.074316 5.325808 5.735849 5.096287 37 H 2.738386 3.477168 4.313398 4.527284 4.015469 38 H 4.017831 4.927412 5.537324 5.370974 4.566621 39 H 4.155431 5.068940 6.015281 6.187207 5.493388 40 H 4.312230 3.127708 2.110517 2.778507 4.058579 41 H 4.358247 3.186550 2.109807 2.713646 4.018228 42 H 3.905096 2.541757 2.106369 3.326269 4.467078 6 7 8 9 10 6 C 0.000000 7 C 1.532360 0.000000 8 Si 2.981093 1.942370 0.000000 9 C 3.629840 3.176335 1.901000 0.000000 10 C 4.519038 3.121399 1.883940 2.987920 0.000000 11 C 3.770001 3.124630 1.881488 3.099719 3.122820 12 Si 2.909481 1.959006 3.312840 4.964411 3.821172 13 C 4.535713 3.219173 3.658508 5.478184 3.295877 14 C 3.768398 3.148321 4.804151 6.176606 5.053241 15 C 3.416069 3.140811 4.309815 5.957809 5.195720 16 C 4.293169 5.825261 6.933268 6.841733 8.676699 17 H 2.155497 2.806075 4.708752 5.643719 5.832604 18 H 3.390962 4.703242 6.360259 6.843843 7.819328 19 H 3.392989 4.702238 5.144149 4.672148 6.968826 20 H 2.153567 2.797177 2.755473 2.418460 4.570614 21 H 2.093517 1.101570 2.426151 3.277878 3.133486 22 H 4.665420 4.018910 2.461663 1.087611 2.895491 23 H 3.830076 3.738876 2.558306 1.086522 3.912725 24 H 3.506620 3.210920 2.528525 1.088372 3.461149 25 H 5.300246 4.024023 2.452703 2.966602 1.087928 26 H 4.618922 3.201181 2.506164 3.352257 1.088628 27 H 5.019544 3.552791 2.529134 3.948319 1.081419 28 H 4.740295 4.075697 2.483224 3.258903 3.347030 29 H 4.146870 3.365360 2.499048 4.052932 3.344151 30 H 3.504870 3.323916 2.504124 3.372791 4.072302 31 H 5.297948 4.120115 4.718584 6.553468 4.344747 32 H 4.802237 3.491937 3.411080 5.279321 3.041199 33 H 4.939261 3.495109 3.780092 5.431995 2.939344 34 H 4.773065 4.066391 5.561699 7.065243 5.585673 35 H 4.008161 3.259342 4.794272 5.971646 4.816727 36 H 3.722614 3.548542 5.394195 6.618395 5.906150 37 H 3.093653 3.328513 4.678721 6.103686 5.843279 38 H 3.781862 3.425017 4.110828 5.801762 5.034740 39 H 4.405429 4.079164 5.263434 6.973238 5.923479 40 H 4.745597 6.254335 7.277433 6.921720 8.986100 41 H 4.756871 6.256749 7.171003 7.080401 8.991242 42 H 4.759450 6.265958 7.578030 7.656838 9.257029 11 12 13 14 15 11 C 0.000000 12 Si 3.945141 0.000000 13 C 4.127639 1.879539 0.000000 14 C 5.763492 1.892396 2.998819 0.000000 15 C 4.147730 1.885982 3.021210 3.125280 0.000000 16 C 7.154382 6.808604 8.603138 7.171509 6.432780 17 H 5.443567 2.791511 4.655177 2.633309 3.062820 18 H 6.824901 5.078200 6.955484 4.977899 4.774592 19 H 5.302074 6.201569 7.719801 7.078872 6.120308 20 H 3.223501 4.570836 5.765029 5.761096 4.954110 21 H 3.997060 2.429948 3.525911 3.003932 3.962845 22 H 3.542780 5.656589 5.859540 6.870499 6.743450 23 H 3.167335 5.554659 6.204251 6.858208 6.262374 24 H 4.006011 5.092612 5.793109 6.002988 6.244788 25 H 3.465102 4.888111 4.304242 6.127305 6.175256 26 H 4.054085 3.855491 3.409775 4.695600 5.495533 27 H 3.256908 3.705013 2.688951 5.011191 4.954493 28 H 1.087908 4.941324 4.872053 6.746941 5.180620 29 H 1.087545 3.600752 3.520507 5.486373 3.586603 30 H 1.088535 4.259569 4.813286 6.036776 4.121296 31 H 5.014066 2.430890 1.089457 3.130433 3.142845 32 H 3.479647 2.519848 1.084703 3.983585 3.253263 33 H 4.609353 2.516376 1.085165 3.204845 3.998070 34 H 6.376780 2.462411 3.008190 1.088552 3.415806 35 H 6.053774 2.502105 3.330619 1.088675 4.061767 36 H 6.297506 2.561937 3.976310 1.085731 3.325328 37 H 4.516320 2.540480 4.006102 3.484428 1.085025 38 H 3.502913 2.484920 3.155439 4.052416 1.088374 39 H 5.084156 2.470833 3.234339 3.242193 1.088423 40 H 7.665681 7.426234 9.206132 7.709058 7.261658 41 H 7.123341 7.229670 8.955742 7.805193 6.649624 42 H 7.818766 6.994203 8.840706 7.142816 6.516982 16 17 18 19 20 16 C 0.000000 17 H 4.553715 0.000000 18 H 2.619830 2.414738 0.000000 19 H 2.588194 4.840246 4.114512 0.000000 20 H 4.537703 4.272239 4.839067 2.420184 0.000000 21 H 6.202229 3.014848 4.978201 5.169062 3.326630 22 H 7.904671 6.616016 7.915205 5.669673 3.472043 23 H 6.440497 5.964402 6.828973 4.055858 2.050031 24 H 6.560465 5.390400 6.517906 4.565163 2.561678 25 H 9.292612 6.794880 8.664120 7.369475 4.954274 26 H 8.805557 5.707544 7.780720 7.260272 4.938148 27 H 9.233470 6.100658 8.204687 7.641495 5.279044 28 H 7.956390 6.503993 7.828395 5.899862 3.839102 29 H 7.620224 5.466125 7.007637 6.030571 4.071023 30 H 6.340317 5.240136 6.269030 4.487827 2.740000 31 H 9.162068 5.043083 7.323212 8.503709 6.689009 32 H 8.841928 5.273712 7.439229 7.727208 5.679533 33 H 9.138266 5.122280 7.491981 8.165718 6.091806 34 H 8.091070 3.545444 5.795118 8.077952 6.737725 35 H 7.529339 3.148511 5.445014 7.301781 5.869143 36 H 6.531777 2.035242 4.161055 6.803982 5.847991 37 H 5.478966 2.556750 3.840722 5.447471 4.688797 38 H 6.781631 3.940937 5.471939 6.168585 4.886815 39 H 7.196623 3.644776 5.322352 7.119303 6.035696 40 H 1.079343 5.145973 3.303584 2.690453 4.764752 41 H 1.079031 5.216872 3.398561 2.562304 4.696980 42 H 1.077630 4.519859 2.230450 3.623622 5.378309 21 22 23 24 25 21 H 0.000000 22 H 4.022042 0.000000 23 H 4.026906 1.735985 0.000000 24 H 2.999950 1.745861 1.760705 0.000000 25 H 4.014894 2.486228 3.835992 3.547204 0.000000 26 H 2.841684 3.286607 4.394612 3.491640 1.747434 27 H 3.708767 3.871674 4.781508 4.490956 1.744636 28 H 4.835180 3.404100 3.225254 4.300306 3.350062 29 H 4.290285 4.457457 4.228300 4.892723 3.837187 30 H 4.294825 4.008594 3.133656 4.202238 4.428542 31 H 4.422797 6.947085 7.251717 6.852706 5.321729 32 H 3.990172 5.572452 5.923824 5.788189 3.917504 33 H 3.487732 5.678188 6.294058 5.651727 3.910589 34 H 3.978364 7.691006 7.773067 6.959536 6.663199 35 H 2.746248 6.583329 6.760896 5.665001 5.841140 36 H 3.436195 7.417696 7.196364 6.358008 6.965227 37 H 4.159419 7.001027 6.276677 6.307993 6.794774 38 H 4.389754 6.519501 6.015887 6.269788 5.914313 39 H 4.777277 7.717190 7.323882 7.242490 6.929159 40 H 6.489805 7.947117 6.500050 6.518422 9.533757 41 H 6.774433 8.122817 6.545692 6.942087 9.557098 42 H 6.611808 8.734534 7.343373 7.345621 9.954597 26 27 28 29 30 26 H 0.000000 27 H 1.754357 0.000000 28 H 4.380020 3.479112 0.000000 29 H 4.266914 3.127184 1.751680 0.000000 30 H 4.914821 4.287711 1.753433 1.753047 0.000000 31 H 4.413721 3.642578 5.759190 4.269719 5.633577 32 H 3.482154 2.252780 4.095854 2.739624 4.263349 33 H 2.781125 2.370533 5.242407 4.162471 5.403420 34 H 5.237419 5.352157 7.330774 5.940209 6.717371 35 H 4.244684 4.901944 6.967118 5.903641 6.417637 36 H 5.564154 5.953581 7.332247 6.081464 6.399084 37 H 6.119030 5.756766 5.577944 4.140059 4.238549 38 H 5.539229 4.714428 4.460911 2.799448 3.471264 39 H 6.161659 5.541991 6.071629 4.390469 5.118089 40 H 9.049984 9.641728 8.407194 8.237460 6.889908 41 H 9.241220 9.510656 7.858163 7.588104 6.203993 42 H 9.330300 9.749916 8.690068 8.173483 7.036248 31 32 33 34 35 31 H 0.000000 32 H 1.746489 0.000000 33 H 1.749079 1.759996 0.000000 34 H 2.763341 4.045986 3.220414 0.000000 35 H 3.620435 4.335733 3.179857 1.747578 0.000000 36 H 4.061273 4.897208 4.271797 1.740952 1.754094 37 H 4.178551 4.258543 4.914077 3.930830 4.418324 38 H 3.356808 3.009252 4.193039 4.316784 4.903476 39 H 2.974142 3.568151 4.226253 3.189960 4.277985 40 H 9.830649 9.464965 9.645086 8.681468 7.933104 41 H 9.513127 9.078645 9.565539 8.692867 8.239129 42 H 9.292846 9.166781 9.404766 7.992080 7.560180 36 37 38 39 40 36 H 0.000000 37 H 3.354739 0.000000 38 H 4.365063 1.753042 0.000000 39 H 3.419198 1.751038 1.749329 0.000000 40 H 7.081310 6.360956 7.624504 8.063143 0.000000 41 H 7.224438 5.685211 6.847024 7.427063 1.774920 42 H 6.377177 5.503180 6.980854 7.150360 1.764590 41 42 41 H 0.000000 42 H 1.762068 0.000000 Interatomic angles: C1-C2-N3=121.5033 C2-N3-C4=119.215 N3-C4-C5=121.4866 C2-C1-C6=121.3762 C1-C6-C7=122.6058 C6-C7-Si8=117.6877 C7-Si8-C9=111.4661 C7-Si8-C10=109.3182 C9-Si8-C10=104.2624 C7-Si8-C11=109.5889 C9-Si8-C11=110.0669 C10-Si8-C11=112.062 C6-C7-Si12=112.311 Si8-C7-Si12=116.2373 C7-Si12-C13=113.9785 C7-Si12-C14=109.6482 C13-Si12-C14=105.3165 C7-Si12-C15=109.5285 C13-Si12-C15=106.7072 C14-Si12-C15=111.6138 C2-N3-C16=121.1182 C4-N3-C16=119.6656 C2-C1-H17=117.4712 C6-C1-H17=121.1363 C1-C2-H18=121.5544 N3-C2-H18=116.9421 N3-C4-H19=116.7589 C5-C4-H19=121.7542 C4-C5-H20=117.6356 C6-C7-H21=104.0787 Si8-C7-H21=102.1401 Si12-C7-H21=101.4055 Si8-C9-H22=107.7856 Si8-C9-H23=115.0732 H22-C9-H23=105.9689 Si8-C9-H24=112.6732 H22-C9-H24=106.7067 H23-C9-H24=108.1057 Si8-C10-H25=108.2385 Si8-C10-H26=112.1499 H25-C10-H26=106.805 Si8-C10-H27=114.3161 H25-C10-H27=107.0699 H26-C10-H27=107.8874 Si8-C11-H28=110.6374 Si8-C11-H29=111.8408 H28-C11-H29=107.2596 Si8-C11-H30=112.1705 H28-C11-H30=107.3446 H29-C11-H30=107.3362 Si12-C13-H31=106.8871 Si12-C13-H32=113.7223 H31-C13-H32=106.8914 Si12-C13-H33=113.4282 H31-C13-H33=107.0879 H32-C13-H33=108.4085 Si12-C14-H34=108.3546 Si12-C14-H35=111.2613 H34-C14-H35=106.7702 Si12-C14-H36=116.0335 H34-C14-H36=106.3942 H35-C14-H36=107.5495 Si12-C15-H37=114.8486 Si12-C15-H38=110.435 H37-C15-H38=107.5281 Si12-C15-H39=109.3962 H37-C15-H39=107.346 H38-C15-H39=106.9553 N3-C16-H40=109.0227 N3-C16-H41=108.9848 H40-C16-H41=110.6397 N3-C16-H42=108.7949 H40-C16-H42=109.7873 H41-C16-H42=109.5782 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.702210 -1.117303 -0.460885 2 6 0 -3.054908 -1.077154 -0.284529 3 7 0 -3.689404 0.066826 0.015271 4 6 0 -2.976212 1.197875 0.143833 5 6 0 -1.622981 1.210332 -0.028080 6 6 0 -0.916555 0.041659 -0.355809 7 6 0 0.606794 0.024322 -0.520834 8 14 0 1.586057 1.628440 -0.030274 9 6 0 0.848675 3.173604 -0.856433 10 6 0 3.336707 1.524861 -0.718551 11 6 0 1.572882 1.828186 1.840535 12 14 0 1.396387 -1.678197 0.041016 13 6 0 3.257136 -1.609616 0.297094 14 6 0 1.124676 -2.980520 -1.304827 15 6 0 0.642044 -2.210770 1.685479 16 6 0 -5.173336 0.102526 0.198641 17 1 0 -1.266980 -2.056361 -0.704637 18 1 0 -3.657087 -1.955265 -0.375811 19 1 0 -3.520508 2.085000 0.390222 20 1 0 -1.119040 2.137862 0.094507 21 1 0 0.757765 -0.014874 -1.611306 22 1 0 1.664487 3.864265 -1.057271 23 1 0 0.134086 3.723296 -0.250024 24 1 0 0.381254 2.954406 -1.814568 25 1 0 3.743807 2.532598 -0.766727 26 1 0 3.356390 1.128659 -1.732331 27 1 0 4.016964 0.936040 -0.118544 28 1 0 2.077501 2.746977 2.131614 29 1 0 2.084006 1.007588 2.338656 30 1 0 0.561977 1.872013 2.241855 31 1 0 3.569970 -2.604190 0.613122 32 1 0 3.565368 -0.920054 1.075604 33 1 0 3.808740 -1.374199 -0.607282 34 1 0 1.779690 -3.825752 -1.101154 35 1 0 1.401243 -2.598047 -2.285867 36 1 0 0.119445 -3.383465 -1.382009 37 1 0 -0.442690 -2.211336 1.710626 38 1 0 0.988224 -1.564067 2.489526 39 1 0 0.972714 -3.219716 1.924958 40 1 0 -5.610529 0.700561 -0.586341 41 1 0 -5.397385 0.523045 1.166770 42 1 0 -5.554074 -0.904194 0.145338 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5541643 0.3063057 0.2278704 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1419.2498575238 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65707535 A.U. after 16 cycles Convg = 0.5737D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000193465 0.007253812 -0.000297007 2 6 -0.000021239 0.000093312 0.000002069 3 7 -0.000040175 0.000217884 0.000063109 4 6 0.000015226 0.000043909 -0.000194303 5 6 0.000035934 -0.000343803 0.000335280 6 6 0.004296832 -0.012446244 -0.000260916 7 6 -0.005563742 0.009506114 -0.000342732 8 14 0.000044940 0.000345396 0.000310155 9 6 -0.000003609 0.000578142 -0.000474022 10 6 0.000146944 -0.000038849 0.000029414 11 6 -0.000067808 -0.000089372 -0.000030309 12 14 0.002137579 -0.003866872 0.000443657 13 6 -0.000079288 -0.000127117 0.000071576 14 6 0.000008451 -0.000057295 -0.000029333 15 6 -0.000190607 -0.000046164 -0.000127032 16 6 -0.000110804 -0.000106018 -0.000029945 17 1 -0.000559132 -0.000370125 -0.000710911 18 1 -0.000016330 -0.000071216 -0.000009599 19 1 0.000003416 0.000031837 -0.000009112 20 1 0.000018082 0.000035288 0.000189772 21 1 -0.000025857 0.000059675 0.000098461 22 1 0.000041272 0.000268138 0.000067746 23 1 -0.000327225 -0.000717613 0.000437411 24 1 -0.000037736 -0.000070073 0.000086223 25 1 0.000064478 -0.000025257 0.000002999 26 1 -0.000015761 0.000015021 0.000020292 27 1 -0.000015255 -0.000097857 0.000034604 28 1 -0.000030710 0.000028674 -0.000038941 29 1 -0.000042108 -0.000034771 -0.000037239 30 1 0.000146486 -0.000041115 -0.000113560 31 1 0.000001630 0.000013984 -0.000048783 32 1 0.000113103 -0.000131726 0.000001452 33 1 0.000077793 -0.000028764 0.000109102 34 1 0.000033573 -0.000061610 -0.000024914 35 1 0.000001855 0.000013323 0.000064271 36 1 0.000182277 0.000175123 0.000211859 37 1 -0.000125011 0.000053059 -0.000018210 38 1 0.000077734 0.000264054 0.000293616 39 1 -0.000024212 -0.000202353 -0.000075006 40 1 0.000006862 -0.000023553 -0.000029196 41 1 0.000044207 -0.000010087 0.000025531 42 1 -0.000008602 0.000011108 0.000002470 ------------------------------------------------------------------- Cartesian Forces: Max 0.012446244 RMS 0.001715894 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000346( 1) 3 N 2 0.000154( 2) 1 0.002311( 42) 4 C 3 -0.000094( 3) 2 0.001334( 43) 1 -0.001150( 82) 0 5 C 4 -0.000524( 4) 3 0.000552( 44) 2 -0.000680( 83) 0 6 C 1 0.000264( 5) 2 0.003273( 45) 3 -0.000062( 84) 0 7 C 6 -0.001100( 6) 1 -0.005359( 46) 2 0.000569( 85) 0 8 Si 7 -0.000234( 7) 6 -0.002219( 47) 1 -0.000366( 86) 0 9 C 8 -0.000151( 8) 7 -0.001770( 48) 6 0.001566( 87) 0 10 C 8 -0.000132( 9) 7 0.000723( 49) 6 -0.000371( 88) 0 11 C 8 0.000101( 10) 7 0.000616( 50) 6 0.000800( 89) 0 12 Si 7 -0.000096( 11) 6 -0.002898( 51) 1 -0.014785( 90) 0 13 C 12 -0.000048( 12) 7 -0.000158( 52) 6 0.001128( 91) 0 14 C 12 -0.000137( 13) 7 -0.001127( 53) 6 -0.000443( 92) 0 15 C 12 0.000015( 14) 7 0.000099( 54) 6 0.001242( 93) 0 16 C 3 -0.000031( 15) 2 -0.000164( 55) 1 0.000248( 94) 0 17 H 1 0.000821( 16) 2 0.000752( 56) 3 -0.000668( 95) 0 18 H 2 0.000009( 17) 1 -0.000034( 57) 6 0.000122( 96) 0 19 H 4 -0.000002( 18) 3 0.000019( 58) 2 -0.000057( 97) 0 20 H 5 -0.000065( 19) 4 -0.000359( 59) 3 -0.000065( 98) 0 21 H 7 0.000036( 20) 6 -0.000233( 60) 1 -0.000021( 99) 0 22 H 9 0.000031( 21) 8 0.000454( 61) 7 0.000330( 100) 0 23 H 9 0.000403( 22) 8 -0.001570( 62) 7 -0.000477( 101) 0 24 H 9 -0.000020( 23) 8 -0.000071( 63) 7 0.000209( 102) 0 25 H 10 0.000054( 24) 8 -0.000066( 64) 7 0.000058( 103) 0 26 H 10 0.000018( 25) 8 -0.000048( 65) 7 -0.000007( 104) 0 27 H 10 0.000057( 26) 8 -0.000176( 66) 7 -0.000033( 105) 0 28 H 11 -0.000017( 27) 8 -0.000078( 67) 7 -0.000076( 106) 0 29 H 11 0.000065( 28) 8 -0.000019( 68) 7 0.000015( 107) 0 30 H 11 -0.000092( 29) 8 0.000222( 69) 7 -0.000241( 108) 0 31 H 13 0.000005( 30) 12 0.000091( 70) 7 0.000049( 109) 0 32 H 13 0.000168( 31) 12 -0.000053( 71) 7 0.000068( 110) 0 33 H 13 -0.000082( 32) 12 -0.000126( 72) 7 0.000171( 111) 0 34 H 14 0.000016( 33) 12 -0.000149( 73) 7 0.000003( 112) 0 35 H 14 -0.000010( 34) 12 0.000026( 74) 7 -0.000122( 113) 0 36 H 14 0.000132( 35) 12 -0.000224( 75) 7 0.000520( 114) 0 37 H 15 -0.000007( 36) 12 -0.000077( 76) 7 0.000245( 115) 0 38 H 15 -0.000173( 37) 12 -0.000063( 77) 7 0.000698( 116) 0 39 H 15 0.000129( 38) 12 0.000209( 78) 7 0.000275( 117) 0 40 H 16 -0.000027( 39) 3 -0.000044( 79) 2 -0.000030( 118) 0 41 H 16 0.000040( 40) 3 0.000026( 80) 2 0.000059( 119) 0 42 H 16 0.000008( 41) 3 0.000000( 81) 2 -0.000023( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.014785236 RMS 0.001583912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 11 out of a maximum of 130 on scan point 18 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 9 10 11 Trust test= 3.13D-01 RLast= 2.98D-01 DXMaxT set to 2.83D-01 Eigenvalues --- 0.00143 0.00217 0.00325 0.00636 0.00800 Eigenvalues --- 0.00855 0.01327 0.02474 0.03630 0.04167 Eigenvalues --- 0.04831 0.07333 0.07736 0.07787 0.07866 Eigenvalues --- 0.08076 0.08236 0.08250 0.08320 0.08515 Eigenvalues --- 0.09073 0.09177 0.09373 0.09445 0.09604 Eigenvalues --- 0.10547 0.11039 0.13033 0.13479 0.15868 Eigenvalues --- 0.17160 0.17780 0.17879 0.18323 0.18730 Eigenvalues --- 0.18828 0.19525 0.19728 0.19928 0.20183 Eigenvalues --- 0.20623 0.21030 0.21757 0.22037 0.22761 Eigenvalues --- 0.23257 0.24458 0.26574 0.28340 0.29195 Eigenvalues --- 0.29945 0.30201 0.30279 0.30683 0.31174 Eigenvalues --- 0.31598 0.31714 0.31910 0.32373 0.32594 Eigenvalues --- 0.33088 0.33179 0.33339 0.33694 0.33898 Eigenvalues --- 0.34071 0.34205 0.34480 0.35112 0.35157 Eigenvalues --- 0.35547 0.36042 0.36403 0.36805 0.37617 Eigenvalues --- 0.38115 0.38351 0.38382 0.38407 0.38445 Eigenvalues --- 0.38479 0.38508 0.38529 0.38592 0.38624 Eigenvalues --- 0.38676 0.38823 0.39035 0.39276 0.39290 Eigenvalues --- 0.39490 0.39809 0.40160 0.40590 0.40727 Eigenvalues --- 0.40836 0.41171 0.41250 0.41312 0.41611 Eigenvalues --- 0.42987 0.43886 0.45753 0.47260 0.49074 Eigenvalues --- 0.50279 0.51706 0.52181 0.55635 0.56552 Eigenvalues --- 0.61491 0.65384 0.68336 0.76522 0.83570 Eigenvalues --- 0.99907 2.14715 3.48406 24.157031000.00000 RFO step: Lambda=-1.66833589D-04. Quartic linear search produced a step of -0.21046. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57898 0.00035 -0.00016 -0.00031 -0.00047 2.57851 r2 2.53615 0.00015 0.00006 -0.00005 0.00001 2.53615 r3 2.53846 -0.00009 0.00002 0.00019 0.00021 2.53867 r4 2.57790 -0.00052 -0.00001 0.00000 -0.00001 2.57789 r5 2.65336 0.00026 0.00027 0.00031 0.00058 2.65394 r6 2.89574 -0.00110 -0.00067 -0.00135 -0.00202 2.89372 r7 3.67055 -0.00023 0.00003 -0.00047 -0.00044 3.67011 r8 3.59237 -0.00015 -0.00064 0.00138 0.00073 3.59310 r9 3.56013 -0.00013 -0.00001 -0.00157 -0.00158 3.55855 r10 3.55550 0.00010 0.00011 0.00062 0.00073 3.55623 r11 3.70198 -0.00010 0.00030 0.00004 0.00033 3.70232 r12 3.55181 -0.00005 -0.00015 0.00005 -0.00010 3.55171 r13 3.57611 -0.00014 0.00001 -0.00076 -0.00075 3.57536 r14 3.56399 0.00001 0.00002 0.00054 0.00055 3.56454 r15 2.82636 -0.00003 -0.00004 -0.00012 -0.00016 2.82620 r16 2.00940 0.00082 0.00041 0.00063 0.00104 2.01044 r17 2.01947 0.00001 -0.00001 0.00000 -0.00001 2.01947 r18 2.02117 0.00000 0.00001 0.00003 0.00004 2.02122 r19 2.00818 -0.00007 -0.00013 0.00035 0.00022 2.00840 r20 2.08167 0.00004 0.00024 0.00004 0.00028 2.08195 r21 2.05529 0.00003 0.00013 -0.00048 -0.00035 2.05494 r22 2.05323 0.00040 -0.00037 0.00131 0.00094 2.05417 r23 2.05672 -0.00002 0.00011 -0.00033 -0.00022 2.05651 r24 2.05589 0.00005 -0.00001 0.00040 0.00039 2.05628 r25 2.05721 0.00002 -0.00012 0.00024 0.00012 2.05733 r26 2.04359 0.00006 0.00022 -0.00020 0.00002 2.04361 r27 2.05585 -0.00002 0.00003 0.00000 0.00003 2.05588 r28 2.05516 0.00007 0.00011 -0.00007 0.00004 2.05520 r29 2.05703 -0.00009 -0.00018 0.00003 -0.00016 2.05688 r30 2.05878 0.00001 -0.00001 -0.00007 -0.00007 2.05870 r31 2.04979 0.00017 0.00007 0.00053 0.00060 2.05039 r32 2.05066 -0.00008 -0.00008 -0.00014 -0.00022 2.05045 r33 2.05706 0.00002 -0.00005 -0.00002 -0.00007 2.05699 r34 2.05730 -0.00001 -0.00008 0.00000 -0.00008 2.05721 r35 2.05174 0.00013 0.00025 0.00018 0.00043 2.05216 r36 2.05040 -0.00001 0.00010 -0.00001 0.00009 2.05049 r37 2.05673 -0.00017 -0.00015 -0.00026 -0.00041 2.05631 r38 2.05682 0.00013 0.00003 0.00007 0.00010 2.05692 r39 2.03966 -0.00003 0.00000 -0.00008 -0.00008 2.03958 r40 2.03907 0.00004 0.00001 0.00013 0.00015 2.03922 r41 2.03643 0.00001 0.00000 -0.00001 -0.00001 2.03642 a1 2.12063 0.00231 -0.00021 -0.00027 -0.00048 2.12015 a2 2.08069 0.00133 -0.00004 -0.00011 -0.00015 2.08054 a3 2.12034 0.00055 0.00021 0.00045 0.00066 2.12100 a4 2.11841 0.00327 0.00023 0.00051 0.00074 2.11916 a5 2.13988 -0.00536 -0.00252 -0.00381 -0.00633 2.13354 a6 2.05404 -0.00222 -0.00001 0.00072 0.00071 2.05475 a7 1.94545 -0.00177 -0.00139 -0.00102 -0.00241 1.94304 a8 1.90796 0.00072 0.00066 0.00138 0.00204 1.91000 a9 1.91269 0.00062 0.00147 -0.00054 0.00093 1.91362 a10 1.96020 -0.00290 -0.00116 -0.00387 -0.00503 1.95517 a11 1.98930 -0.00016 -0.00050 -0.00070 -0.00120 1.98809 a12 1.91372 -0.00113 -0.00062 -0.00287 -0.00349 1.91023 a13 1.91163 0.00010 0.00049 -0.00068 -0.00019 1.91145 a14 2.11391 -0.00016 0.00012 0.00028 0.00040 2.11431 a15 2.05026 0.00075 0.00033 0.00081 0.00114 2.05140 a16 2.12152 -0.00003 0.00009 -0.00008 0.00001 2.12153 a17 2.03783 0.00002 -0.00005 -0.00016 -0.00021 2.03762 a18 2.05313 -0.00036 -0.00026 -0.00052 -0.00078 2.05235 a19 1.81652 -0.00023 -0.00034 0.00049 0.00015 1.81667 a20 1.88121 0.00045 0.00009 0.00585 0.00594 1.88715 a21 2.00841 -0.00157 0.00307 -0.01383 -0.01075 1.99766 a22 1.96652 -0.00007 -0.00280 0.00477 0.00197 1.96849 a23 1.88912 -0.00007 -0.00001 -0.00200 -0.00201 1.88711 a24 1.95739 -0.00005 0.00084 -0.00125 -0.00041 1.95698 a25 1.99519 -0.00018 -0.00096 0.00201 0.00106 1.99625 a26 1.93099 -0.00008 -0.00065 -0.00064 -0.00128 1.92970 a27 1.95199 -0.00002 -0.00075 0.00125 0.00049 1.95248 a28 1.95774 0.00022 0.00174 -0.00046 0.00128 1.95902 a29 1.86553 0.00009 0.00030 0.00184 0.00215 1.86768 a30 1.98483 -0.00005 -0.00064 -0.00026 -0.00090 1.98392 a31 1.97970 -0.00013 0.00034 -0.00177 -0.00142 1.97827 a32 1.89114 -0.00015 0.00034 0.00119 0.00153 1.89267 a33 1.94188 0.00003 0.00181 -0.00190 -0.00008 1.94179 a34 2.02517 -0.00022 -0.00268 -0.00017 -0.00285 2.02232 a35 2.00449 -0.00008 -0.00006 -0.00317 -0.00324 2.00125 a36 1.92745 -0.00006 0.00022 0.00029 0.00051 1.92796 a37 1.90932 0.00021 -0.00014 0.00338 0.00323 1.91256 a38 1.90280 -0.00004 0.00001 -0.00026 -0.00026 1.90255 a39 1.90214 0.00003 0.00002 0.00018 0.00020 1.90234 a40 1.89883 0.00000 0.00001 0.00012 0.00013 1.89896 d1 0.00063 -0.00115 -0.00047 -0.00080 -0.00128 -0.00064 d2 0.00408 -0.00068 0.00028 -0.00034 -0.00006 0.00402 d3 -0.01675 -0.00006 -0.00081 -0.00030 -0.00111 -0.01786 d4 3.11987 0.00057 -0.00202 -0.00183 -0.00384 3.11602 d6 5.39219 0.00157 -0.00472 0.02184 0.01712 5.40931 d7 3.38975 -0.00037 -0.00324 0.01603 0.01279 3.40254 d8 1.23991 0.00080 -0.00272 0.01812 0.01540 1.25531 d10 3.41095 0.00113 0.00172 0.00573 0.00745 3.41841 d11 1.35565 -0.00044 -0.00080 0.00481 0.00401 1.35966 d12 5.49567 0.00124 0.00102 0.00628 0.00730 5.50297 d13 3.13513 0.00025 0.00000 0.00307 0.00307 3.13820 d14 3.15019 -0.00067 0.00022 -0.00132 -0.00110 3.14909 d15 3.12814 0.00012 -0.00042 0.00122 0.00080 3.12894 d16 3.14910 -0.00006 0.00063 -0.00044 0.00019 3.14930 d17 3.14856 -0.00006 0.00133 -0.00055 0.00078 3.14934 d18 7.65958 -0.00002 0.00065 0.00184 0.00249 7.66207 d19 3.71548 0.00033 -0.02813 0.04806 0.01994 3.73542 d20 1.65645 -0.00048 -0.03091 0.04954 0.01863 1.67508 d21 5.76563 0.00021 -0.02960 0.05459 0.02499 5.79062 d22 2.78187 0.00006 -0.00656 0.04280 0.03624 2.81811 d23 0.72991 -0.00001 -0.00712 0.04447 0.03735 0.76727 d24 4.86252 -0.00003 -0.00710 0.04246 0.03535 4.89787 d25 3.18759 -0.00008 -0.00539 0.00677 0.00138 3.18897 d26 1.10182 0.00001 -0.00429 0.00629 0.00200 1.10382 d27 5.27905 -0.00024 -0.00486 0.00513 0.00027 5.27933 d28 3.13271 0.00005 0.00023 0.00386 0.00409 3.13681 d29 1.07819 0.00007 0.00037 0.00250 0.00287 1.08106 d30 5.18852 0.00017 0.00074 0.00384 0.00457 5.19309 d31 2.88733 0.00000 -0.01428 0.02789 0.01362 2.90095 d32 0.84383 -0.00012 -0.01574 0.02743 0.01170 0.85553 d33 4.97368 0.00052 -0.01574 0.03107 0.01533 4.98901 d34 0.89296 0.00024 0.00976 0.03047 0.04023 0.93319 d35 -1.23259 0.00070 0.00972 0.03341 0.04313 -1.18946 d36 3.00054 0.00028 0.00933 0.03096 0.04029 3.04083 d37 -1.99466 -0.00003 0.00111 -0.02048 -0.01937 -2.01403 d38 2.17915 0.00006 0.00108 -0.02042 -0.01934 2.15981 d39 0.09464 -0.00002 0.00112 -0.02109 -0.01997 0.07467 d5 9.61634 -0.00037 -0.00242 0.00368 0.00125 9.61759 d9 5.75959 -0.01479 0.00000 0.00000 0.00000 5.75959 Item Value Threshold Converged? Maximum Force 0.005359 0.002500 NO RMS Force 0.000832 0.001667 YES Maximum Displacement 0.043133 0.010000 NO RMS Displacement 0.010548 0.006667 NO Predicted change in Energy=-1.072488D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.364486( 1) 3 3 N 2 1.342075( 2) 1 121.476( 42) 4 4 C 3 1.343407( 3) 2 119.206( 43) 1 -0.037( 82) 0 5 5 C 4 1.364160( 4) 3 121.525( 44) 2 0.230( 83) 0 6 6 C 1 1.404402( 5) 2 121.419( 45) 3 -1.023( 84) 0 7 7 C 6 1.531292( 6) 1 122.243( 46) 2 178.535( 85) 0 8 8 Si 7 1.942138( 7) 6 117.728( 47) 1 551.048( 86) 0 9 9 C 8 1.901388( 8) 7 111.328( 48) 6 309.931( 87) 0 10 10 C 8 1.883104( 9) 7 109.435( 49) 6 194.951( 88) 0 11 11 C 8 1.881877( 10) 7 109.642( 50) 6 71.924( 89) 0 12 12 Si 7 1.959182( 11) 6 112.023( 51) 1 330.000( 90) 0 13 13 C 12 1.879484( 12) 7 113.909( 52) 6 195.860( 91) 0 14 14 C 12 1.891998( 13) 7 109.448( 53) 6 77.903( 92) 0 15 15 C 12 1.886274( 14) 7 109.518( 54) 6 315.297( 93) 0 16 16 C 3 1.495560( 15) 2 121.141( 55) 1 179.806( 94) 0 17 17 H 1 1.063881( 16) 2 117.536( 56) 3 180.430( 95) 0 18 18 H 2 1.068655( 17) 1 121.555( 57) 6 179.275( 96) 0 19 19 H 4 1.069582( 18) 3 116.747( 58) 2 180.441( 97) 0 20 20 H 5 1.062801( 19) 4 117.591( 59) 3 180.444( 98) 0 21 21 H 7 1.101719( 20) 6 104.088( 60) 1 439.004( 99) 0 22 22 H 9 1.087425( 21) 8 108.126( 61) 7 214.024(100) 0 23 23 H 9 1.087022( 22) 8 114.457( 62) 7 95.975(101) 0 24 24 H 9 1.088256( 23) 8 112.786( 63) 7 331.778(102) 0 25 25 H 10 1.088137( 24) 8 108.123( 64) 7 161.466(103) 0 26 26 H 10 1.088693( 25) 8 112.126( 65) 7 43.961(104) 0 27 27 H 10 1.081432( 26) 8 114.377( 66) 7 280.627(105) 0 28 28 H 11 1.087924( 27) 8 110.564( 67) 7 182.714(106) 0 29 29 H 11 1.087564( 28) 8 111.869( 68) 7 63.244(107) 0 30 30 H 11 1.088452( 29) 8 112.244( 69) 7 302.483(108) 0 31 31 H 13 1.089419( 30) 12 107.010( 70) 7 179.726(109) 0 32 32 H 13 1.085022( 31) 12 113.670( 71) 7 61.940(110) 0 33 33 H 13 1.085050( 32) 12 113.347( 72) 7 297.542(111) 0 34 34 H 14 1.088512( 33) 12 108.442( 73) 7 166.212(112) 0 35 35 H 14 1.088631( 34) 12 111.257( 74) 7 49.018(113) 0 36 36 H 14 1.085957( 35) 12 115.870( 75) 7 285.849(114) 0 37 37 H 15 1.085074( 36) 12 114.663( 76) 7 53.468(115) 0 38 38 H 15 1.088155( 37) 12 110.464( 77) 7 -68.151(116) 0 39 39 H 15 1.088478( 38) 12 109.581( 78) 7 174.227(117) 0 40 40 H 16 1.079300( 39) 3 109.008( 79) 2 -115.396(118) 0 41 41 H 16 1.079109( 40) 3 108.996( 80) 2 123.748(119) 0 42 42 H 16 1.077625( 41) 3 108.802( 81) 2 4.278(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.364486 3 7 0 1.144605 0.000000 2.065233 4 6 0 2.315943 -0.000756 1.407426 5 6 0 2.368475 0.003152 0.044283 6 6 0 1.198298 0.021402 -0.732099 7 6 0 1.221135 -0.011307 -2.262871 8 14 0 2.931125 -0.306657 -3.134997 9 6 0 4.265543 0.864964 -2.455360 10 6 0 2.791398 0.145896 -4.957564 11 6 0 3.462226 -2.096190 -2.896321 12 14 0 -0.311555 -0.983990 -2.999852 13 6 0 -0.110554 -1.467315 -4.804972 14 6 0 -1.847491 0.118946 -2.935906 15 6 0 -0.566062 -2.584117 -2.034010 16 6 0 1.135873 0.004341 3.560761 17 1 0 -0.943335 0.007073 -0.491845 18 1 0 -0.910630 -0.004741 1.923730 19 1 0 3.203326 -0.008083 2.004505 20 1 0 3.328620 -0.005010 -0.411350 21 1 0 0.988735 1.024753 -2.556732 22 1 0 4.939833 1.118522 -3.269936 23 1 0 4.885418 0.435249 -1.672598 24 1 0 3.854729 1.802514 -2.085854 25 1 0 3.796359 0.294647 -5.347394 26 1 0 2.253563 1.080438 -5.107959 27 1 0 2.322016 -0.611200 -5.570738 28 1 0 4.441634 -2.266327 -3.338353 29 1 0 2.770460 -2.790391 -3.367851 30 1 0 3.529918 -2.369153 -1.844828 31 1 0 -1.015262 -2.000571 -5.094758 32 1 0 0.722817 -2.138096 -4.986128 33 1 0 -0.015785 -0.615392 -5.470238 34 1 0 -2.618732 -0.328162 -3.560518 35 1 0 -1.642107 1.105832 -3.346990 36 1 0 -2.289122 0.259831 -1.953859 37 1 0 -0.649980 -2.456116 -0.959784 38 1 0 0.254949 -3.274189 -2.217922 39 1 0 -1.476108 -3.074818 -2.374322 40 1 0 1.573079 0.926431 3.912172 41 1 0 1.699154 -0.844028 3.917777 42 1 0 0.116453 -0.068971 3.902353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364486 0.000000 3 N 2.361209 1.342075 0.000000 4 C 2.710063 2.316341 1.343407 0.000000 5 C 2.368891 2.711572 2.362648 1.364160 0.000000 6 C 1.404402 2.414963 2.797929 2.413957 1.404427 7 C 2.571359 3.827404 4.328795 3.830117 2.576735 8 Si 4.302760 5.378744 5.507094 4.594087 3.243514 9 C 4.997180 5.790876 5.560951 4.412655 3.254197 10 C 5.691277 6.912417 7.214769 6.384408 5.021725 11 C 4.976916 5.876691 5.863650 4.922098 3.775007 12 Si 3.172447 4.484725 5.361318 5.224424 4.174180 13 C 5.025236 6.342511 7.136396 6.828805 5.641200 14 C 3.470867 4.681959 5.829080 6.017728 5.164234 15 C 3.336957 4.306723 5.138855 5.179111 4.429986 16 C 3.737545 2.472620 1.495560 2.455492 3.726248 17 H 1.063881 2.082282 3.301241 3.772292 3.354927 18 H 2.128382 1.068655 2.060106 3.267623 3.779539 19 H 3.778809 3.266647 2.059632 1.069582 2.130627 20 H 3.353945 3.772709 3.302031 2.081701 1.062801 21 H 2.926533 4.171770 4.736768 4.304381 3.116509 22 H 6.028725 6.865195 6.642204 5.478622 4.340504 23 H 5.182117 5.768937 5.306082 4.034706 3.077238 24 H 4.739069 5.478397 5.274974 4.221688 3.159769 25 H 6.564586 7.716767 7.878176 6.921452 5.585160 26 H 5.686575 6.938187 7.338379 6.604779 5.264917 27 H 6.066172 7.339118 7.750349 7.004816 5.648721 28 H 6.000746 6.854272 6.723495 5.672195 4.570640 29 H 5.177272 6.152783 6.320450 5.549047 4.428107 30 H 4.634286 5.326623 5.156664 4.202405 3.247388 31 H 5.566830 6.837753 7.741626 7.574601 6.471037 32 H 5.473152 6.739750 7.380451 6.927035 5.709481 33 H 5.504767 6.862391 7.649087 7.288141 6.039639 34 H 4.432013 5.587586 6.776390 7.009899 6.162516 35 H 3.888666 5.110518 6.187147 6.284518 5.366695 36 H 3.020788 4.039679 5.292551 5.707256 5.074610 37 H 2.715910 3.443430 4.289961 4.519865 4.020849 38 H 3.962889 4.859934 5.464175 5.301529 4.508384 39 H 4.155816 5.060838 6.002690 6.175041 5.486745 40 H 4.317168 3.134255 2.110225 2.772233 4.055325 41 H 4.352985 3.181006 2.109935 2.719080 4.021151 42 H 3.904700 2.541474 2.106386 3.326720 4.467830 6 7 8 9 10 6 C 0.000000 7 C 1.531292 0.000000 8 Si 2.980643 1.942138 0.000000 9 C 3.617902 3.173850 1.901388 0.000000 10 C 4.517524 3.122789 1.883104 2.991854 0.000000 11 C 3.780664 3.125777 1.881877 3.099709 3.118603 12 Si 2.903994 1.959182 3.315422 4.966380 3.838958 13 C 4.529644 3.218017 3.658928 5.487297 3.323712 14 C 3.760734 3.144267 4.801662 6.177107 5.060348 15 C 3.405388 3.140987 4.316169 5.951311 5.222325 16 C 4.293347 5.824277 6.939224 6.835877 8.678863 17 H 2.155115 2.796749 4.700651 5.632386 5.823242 18 H 3.391414 4.698095 6.359321 6.835611 7.815364 19 H 3.392640 4.705273 5.155359 4.667002 6.975945 20 H 2.154495 2.805292 2.768980 2.410945 4.580333 21 H 2.092825 1.101719 2.424855 3.282267 3.128255 22 H 4.652243 4.014898 2.466628 1.087425 2.899977 23 H 3.827618 3.738289 2.551137 1.087022 3.906361 24 H 3.472986 3.202671 2.530287 1.088256 3.481634 25 H 5.303351 4.029847 2.450489 2.984838 1.088137 26 H 4.624207 3.217505 2.505135 3.336281 1.088693 27 H 5.007530 3.537483 2.529148 3.957516 1.081432 28 H 4.748210 4.075952 2.482598 3.258170 3.341249 29 H 4.162339 3.368188 2.499793 4.053336 3.339073 30 H 3.519854 3.326361 2.505390 3.372449 4.069400 31 H 5.293488 4.120464 4.720590 6.562363 4.372277 32 H 4.794401 3.491086 3.414305 5.289052 3.081633 33 H 4.932491 3.490285 3.772658 5.441573 2.953417 34 H 4.763599 4.065571 5.566188 7.073766 5.607672 35 H 4.010181 3.259060 4.791088 5.979410 4.813667 36 H 3.702924 3.534248 5.382098 6.601615 5.903127 37 H 3.099366 3.343082 4.709144 6.117899 5.881819 38 H 3.736107 3.403223 4.099901 5.768347 5.063220 39 H 4.408620 4.083214 5.259757 6.963836 5.937824 40 H 4.746450 6.255748 7.281991 6.913653 8.986977 41 H 4.756172 6.254785 7.179703 7.079822 8.996923 42 H 4.759906 6.263676 7.583085 7.649032 9.257410 11 12 13 14 15 11 C 0.000000 12 Si 3.935624 0.000000 13 C 4.099170 1.879484 0.000000 14 C 5.753390 1.891998 3.004428 0.000000 15 C 4.148344 1.886274 3.022080 3.124425 0.000000 16 C 7.177607 6.790691 8.585152 7.149844 6.395166 17 H 5.441892 2.769739 4.633617 2.608342 3.038893 18 H 6.835856 5.055639 6.932148 4.950664 4.736625 19 H 5.333415 6.192768 7.712337 7.066438 6.095395 20 H 3.250533 4.572704 5.768030 5.760285 4.945034 21 H 3.996719 2.433549 3.531774 3.001407 3.964161 22 H 3.557707 5.663089 5.877865 6.868661 6.749217 23 H 3.151374 5.548367 6.196068 6.857702 6.242262 24 H 4.001350 5.094892 5.814539 6.006023 6.228050 25 H 3.440277 4.901105 4.320035 6.139967 6.188418 26 H 4.055018 3.909707 3.488824 4.739296 5.552334 27 H 3.264626 3.699206 2.690117 4.986005 4.974117 28 H 1.087924 4.934752 4.848898 6.738293 5.184527 29 H 1.087564 3.591285 3.480818 5.475061 3.599175 30 H 1.088452 4.243781 4.777950 6.024751 4.105978 31 H 4.989005 2.432543 1.089419 3.137770 3.148092 32 H 3.445782 2.519361 1.085022 3.987999 3.251945 33 H 4.573224 2.515184 1.085050 3.212046 3.998293 34 H 6.367506 2.463234 3.022795 1.088512 3.410720 35 H 6.042372 2.501645 3.330533 1.088631 4.061713 36 H 6.286261 2.559681 3.982215 1.085957 3.326169 37 H 4.559601 2.538417 4.006766 3.459774 1.085074 38 H 3.483466 2.485428 3.176667 4.055752 1.088155 39 H 5.061358 2.473668 3.218208 3.263960 1.088478 40 H 7.685095 7.414691 9.195284 7.697305 7.228897 41 H 7.149004 7.205285 8.930279 7.776823 6.601733 42 H 7.843837 6.975736 8.821815 7.117175 6.483224 16 17 18 19 20 16 C 0.000000 17 H 4.554858 0.000000 18 H 2.620711 2.415826 0.000000 19 H 2.587749 4.840123 4.114750 0.000000 20 H 4.537168 4.272731 4.839819 2.419104 0.000000 21 H 6.203757 3.005383 4.974132 5.174557 3.337385 22 H 7.897463 6.600361 7.903405 5.666076 3.468406 23 H 6.452349 5.962540 6.835302 4.067808 2.051389 24 H 6.519958 5.365248 6.484719 4.520357 2.519503 25 H 9.301489 6.791447 8.666870 7.381989 4.967203 26 H 8.806470 5.716710 7.786808 7.257690 4.938834 27 H 9.228764 6.069590 8.184427 7.650148 5.291503 28 H 7.980085 6.501450 7.839071 5.931206 3.862603 29 H 7.647749 5.467128 7.022186 6.065543 4.100096 30 H 6.370661 5.242805 6.285774 4.527547 2.772103 31 H 9.141392 5.022212 7.297496 8.495058 6.692225 32 H 8.820996 5.251323 7.413872 7.717437 5.680569 33 H 9.125203 5.102177 7.472912 8.161084 6.095077 34 H 8.057309 3.512277 5.753190 8.060291 6.737410 35 H 7.526452 3.138058 5.435892 7.304624 5.878782 36 H 6.496684 2.003126 4.123825 6.775501 5.831681 37 H 5.447793 2.524346 3.793657 5.443146 4.705099 38 H 6.702086 3.896396 5.403808 6.098299 4.837219 39 H 7.178361 3.650427 5.312098 7.104652 6.030124 40 H 1.079300 5.154894 3.315086 2.677725 4.758398 41 H 1.079109 5.210747 3.389926 2.573314 4.701112 42 H 1.077625 4.520831 2.230241 3.624130 5.378675 21 22 23 24 25 21 H 0.000000 22 H 4.016046 0.000000 23 H 4.038979 1.738192 0.000000 24 H 3.006752 1.745665 1.761395 0.000000 25 H 4.025370 2.510406 3.835355 3.593705 0.000000 26 H 2.848095 3.255123 4.375459 3.495461 1.747861 27 H 3.679431 3.890834 4.781379 4.507731 1.744743 28 H 4.833699 3.422000 3.204715 4.297520 3.318315 29 H 4.288098 4.471617 4.213275 4.890187 3.806379 30 H 4.299188 4.022769 3.119570 4.191229 4.408491 31 H 4.428337 6.965764 7.243095 6.872683 5.336998 32 H 3.997036 5.597687 5.910063 5.809378 3.936422 33 H 3.491082 5.692622 6.288698 5.681655 3.921187 34 H 3.981431 7.701250 7.775559 6.972813 6.688364 35 H 2.748165 6.582403 6.772138 5.682520 5.851201 36 H 3.419490 7.397784 7.182194 6.335945 6.967810 37 H 4.165583 7.025727 6.285597 6.300505 6.825522 38 H 4.374258 6.507748 5.958067 6.224851 5.922143 39 H 4.786983 7.716899 7.299453 7.231141 6.927580 40 H 6.495987 7.934394 6.511721 6.476864 9.543673 41 H 6.776157 8.125073 6.560573 6.906104 9.567562 42 H 6.608849 8.724498 7.353730 7.303135 9.961514 26 27 28 29 30 26 H 0.000000 27 H 1.755132 0.000000 28 H 4.372642 3.495106 0.000000 29 H 4.275333 3.130924 1.751666 0.000000 30 H 4.916989 4.293231 1.752831 1.753230 0.000000 31 H 4.491993 3.646140 5.738754 4.235294 5.599692 32 H 3.566088 2.287055 4.069546 2.690196 4.219120 33 H 2.856051 2.339964 5.209521 4.112641 5.365751 34 H 5.302640 5.341544 7.324931 5.928160 6.701876 35 H 4.275266 4.858757 6.955820 5.886573 6.409513 36 H 5.590861 5.924787 7.321296 6.074751 6.386288 37 H 6.176174 5.787691 5.623001 4.196419 4.273454 38 H 5.595493 4.754540 4.449662 2.807881 3.418144 39 H 6.216861 5.541862 6.050015 4.370508 5.083171 40 H 9.047073 9.635912 8.425701 8.261188 6.916151 41 H 9.245260 9.511786 7.886416 7.616849 6.235810 42 H 9.331350 9.741559 8.715698 8.204008 7.069136 31 32 33 34 35 31 H 0.000000 32 H 1.746892 0.000000 33 H 1.748902 1.760262 0.000000 34 H 2.778841 4.058839 3.241121 0.000000 35 H 3.619028 4.336209 3.180521 1.748065 0.000000 36 H 4.073988 4.900662 4.277733 1.742335 1.753614 37 H 4.175998 4.265812 4.912704 3.894610 4.401198 38 H 3.392893 3.028626 4.209520 4.328935 4.904916 39 H 2.960939 3.540375 4.214975 3.202619 4.295518 40 H 9.817924 9.449552 9.640090 8.659468 7.941350 41 H 9.483218 9.050269 9.546105 8.650731 8.230603 42 H 9.271454 9.146259 9.389437 7.952538 7.551535 36 37 38 39 40 36 H 0.000000 37 H 3.324356 0.000000 38 H 4.362490 1.752440 0.000000 39 H 3.457986 1.751056 1.749505 0.000000 40 H 7.054876 6.334002 7.547233 8.051555 0.000000 41 H 7.183381 5.648704 6.755605 7.392511 1.774951 42 H 6.339568 5.470490 6.910164 7.139189 1.764279 41 42 41 H 0.000000 42 H 1.762355 0.000000 Interatomic angles: C1-C2-N3=121.4757 C2-N3-C4=119.2064 N3-C4-C5=121.5246 C2-C1-C6=121.4187 C1-C6-C7=122.243 C6-C7-Si8=117.7284 C7-Si8-C9=111.3279 C7-Si8-C10=109.4352 C9-Si8-C10=104.474 C7-Si8-C11=109.6421 C9-Si8-C11=110.0328 C10-Si8-C11=111.8528 C6-C7-Si12=112.023 Si8-C7-Si12=116.3836 C7-Si12-C13=113.9094 C7-Si12-C14=109.4481 C13-Si12-C14=105.616 C7-Si12-C15=109.5179 C13-Si12-C15=106.7418 C14-Si12-C15=111.5723 C2-N3-C16=121.141 C4-N3-C16=119.6524 C2-C1-H17=117.5364 C6-C1-H17=121.0286 C1-C2-H18=121.5549 N3-C2-H18=116.9688 N3-C4-H19=116.7468 C5-C4-H19=121.7282 C4-C5-H20=117.591 C6-C7-H21=104.0876 Si8-C7-H21=102.0617 Si12-C7-H21=101.6263 Si8-C9-H22=108.1257 Si8-C9-H23=114.4572 H22-C9-H23=106.1403 Si8-C9-H24=112.7862 H22-C9-H24=106.7108 H23-C9-H24=108.1397 Si8-C10-H25=108.1232 Si8-C10-H26=112.1265 H25-C10-H26=106.8233 Si8-C10-H27=114.3766 H25-C10-H27=107.0636 H26-C10-H27=107.9514 Si8-C11-H28=110.5638 Si8-C11-H29=111.8691 H28-C11-H29=107.2559 Si8-C11-H30=112.2439 H28-C11-H30=107.2958 H29-C11-H30=107.357 Si12-C13-H31=107.01 Si12-C13-H32=113.6705 H31-C13-H32=106.9071 Si12-C13-H33=113.3468 H31-C13-H33=107.0832 H32-C13-H33=108.4177 Si12-C14-H34=108.4421 Si12-C14-H35=111.2565 H34-C14-H35=106.8191 Si12-C14-H36=115.8701 H34-C14-H36=106.5029 H35-C14-H36=107.4936 Si12-C15-H37=114.6631 Si12-C15-H38=110.4642 H37-C15-H38=107.4867 Si12-C15-H39=109.5814 H37-C15-H39=107.3401 H38-C15-H39=106.9826 N3-C16-H40=109.008 N3-C16-H41=108.9963 H40-C16-H41=110.6399 N3-C16-H42=108.8024 H40-C16-H42=109.7622 H41-C16-H42=109.5991 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.699634 1.101985 -0.467572 2 6 0 3.051833 1.060737 -0.289588 3 7 0 3.683992 -0.083351 0.014718 4 6 0 2.968285 -1.212452 0.147523 5 6 0 1.615037 -1.223529 -0.024320 6 6 0 0.911547 -0.055561 -0.361022 7 6 0 -0.610685 -0.025428 -0.524593 8 14 0 -1.604132 -1.620097 -0.032662 9 6 0 -0.859877 -3.174040 -0.836789 10 6 0 -3.347317 -1.514553 -0.737108 11 6 0 -1.615440 -1.805781 1.839998 12 14 0 -1.376640 1.686681 0.041437 13 6 0 -3.235573 1.636580 0.314051 14 6 0 -1.094762 2.980434 -1.310009 15 6 0 -0.601413 2.213471 1.678370 16 6 0 5.167060 -0.120826 0.203944 17 1 0 1.264409 2.040950 -0.714080 18 1 0 3.655008 1.938105 -0.381404 19 1 0 3.510809 -2.099658 0.397599 20 1 0 1.110267 -2.150135 0.102787 21 1 0 -0.762499 0.013120 -1.615122 22 1 0 -1.672784 -3.859460 -1.064549 23 1 0 -0.170464 -3.723568 -0.200907 24 1 0 -0.356643 -2.961657 -1.778038 25 1 0 -3.770117 -2.517152 -0.745892 26 1 0 -3.352758 -1.161264 -1.766870 27 1 0 -4.022057 -0.890606 -0.167098 28 1 0 -2.127596 -2.720689 2.130201 29 1 0 -2.130017 -0.979987 2.325869 30 1 0 -0.610495 -1.851724 2.255572 31 1 0 -3.538766 2.634975 0.627284 32 1 0 -3.542507 0.952890 1.098673 33 1 0 -3.795777 1.400638 -0.584746 34 1 0 -1.726488 3.841523 -1.099519 35 1 0 -1.392580 2.602454 -2.286509 36 1 0 -0.080293 3.357035 -1.401256 37 1 0 0.483365 2.238821 1.678229 38 1 0 -0.912766 1.545683 2.479119 39 1 0 -0.949181 3.210484 1.942577 40 1 0 5.604331 -0.736878 -0.566875 41 1 0 5.386420 -0.521820 1.181471 42 1 0 5.552073 0.882975 0.130279 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5541351 0.3069020 0.2282262 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1419.7530758372 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65718862 A.U. after 16 cycles Convg = 0.5750D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000346451 0.007907062 -0.000186380 2 6 -0.000093643 -0.000038252 -0.000031976 3 7 0.000205009 0.000080782 -0.000017914 4 6 -0.000102642 -0.000020848 0.000045648 5 6 0.000112213 0.000266605 -0.000064278 6 6 0.003476867 -0.013593121 0.000507670 7 6 -0.004945260 0.009599691 -0.000482530 8 14 0.000058462 0.000115626 0.000460614 9 6 -0.000242819 0.000250007 -0.000129372 10 6 0.000029566 -0.000052617 0.000019109 11 6 0.000018475 0.000001790 0.000004467 12 14 0.002355192 -0.003853249 0.000069093 13 6 -0.000022345 0.000029556 0.000069231 14 6 -0.000119521 -0.000187444 -0.000122103 15 6 -0.000058395 0.000124597 0.000146506 16 6 -0.000082733 -0.000012145 0.000000786 17 1 0.000102487 -0.000213470 0.000076919 18 1 0.000010755 0.000010025 0.000047106 19 1 -0.000007722 -0.000046014 -0.000004782 20 1 -0.000114497 -0.000024652 0.000088681 21 1 -0.000275748 -0.000174996 -0.000002417 22 1 0.000060560 0.000035005 0.000004313 23 1 -0.000034564 -0.000316757 0.000096178 24 1 -0.000025708 -0.000041216 0.000039410 25 1 0.000025467 0.000025580 -0.000042414 26 1 -0.000034781 -0.000000954 0.000022658 27 1 -0.000076723 -0.000097377 0.000011621 28 1 -0.000026452 -0.000011772 -0.000093518 29 1 0.000002128 0.000016133 -0.000007086 30 1 0.000069834 0.000032666 0.000015096 31 1 0.000037350 -0.000008594 -0.000022319 32 1 0.000130516 0.000015400 -0.000010579 33 1 0.000029616 0.000038211 -0.000013765 34 1 -0.000057877 0.000012754 0.000032368 35 1 0.000021860 -0.000010025 -0.000020359 36 1 -0.000123274 0.000163384 -0.000338990 37 1 -0.000182620 -0.000186735 -0.000122534 38 1 0.000161772 0.000094480 0.000130464 39 1 0.000050732 0.000063694 -0.000172265 40 1 0.000008029 -0.000014110 0.000009440 41 1 0.000019509 0.000011392 0.000002271 42 1 -0.000012623 0.000009909 -0.000014069 ------------------------------------------------------------------- Cartesian Forces: Max 0.013593121 RMS 0.001778165 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000061( 1) 3 N 2 0.000045( 2) 1 0.000349( 42) 4 C 3 -0.000130( 3) 2 0.000064( 43) 1 0.000893( 82) 0 5 C 4 -0.000024( 4) 3 0.000058( 44) 2 0.000535( 83) 0 6 C 1 0.000112( 5) 2 0.000361( 45) 3 0.001207( 84) 0 7 C 6 0.000290( 6) 1 -0.000179( 46) 2 0.000814( 85) 0 8 Si 7 -0.000329( 7) 6 -0.000750( 47) 1 -0.000198( 86) 0 9 C 8 -0.000211( 8) 7 -0.000588( 48) 6 0.000651( 87) 0 10 C 8 -0.000037( 9) 7 -0.000265( 49) 6 -0.000577( 88) 0 11 C 8 -0.000029( 10) 7 0.000425( 50) 6 0.000024( 89) 0 12 Si 7 0.000241( 11) 6 0.004174( 51) 1 -0.015776( 90) 0 13 C 12 -0.000022( 12) 7 -0.000861( 52) 6 -0.000017( 91) 0 14 C 12 0.000199( 13) 7 0.001300( 53) 6 0.001788( 92) 0 15 C 12 -0.000087( 14) 7 0.000525( 54) 6 0.000199( 93) 0 16 C 3 -0.000001( 15) 2 -0.000219( 55) 1 0.000019( 94) 0 17 H 1 -0.000128( 16) 2 -0.000040( 56) 3 -0.000379( 95) 0 18 H 2 0.000015( 17) 1 0.000092( 57) 6 -0.000017( 96) 0 19 H 4 -0.000009( 18) 3 -0.000001( 58) 2 0.000083( 97) 0 20 H 5 -0.000141( 19) 4 -0.000063( 59) 3 0.000045( 98) 0 21 H 7 -0.000106( 20) 6 0.000060( 60) 1 -0.000621( 99) 0 22 H 9 0.000042( 21) 8 0.000113( 61) 7 -0.000016( 100) 0 23 H 9 0.000175( 22) 8 -0.000581( 62) 7 0.000030( 101) 0 24 H 9 -0.000012( 23) 8 -0.000055( 63) 7 0.000105( 102) 0 25 H 10 0.000042( 24) 8 0.000070( 64) 7 -0.000026( 103) 0 26 H 10 0.000013( 25) 8 -0.000055( 65) 7 -0.000055( 104) 0 27 H 10 0.000095( 26) 8 -0.000153( 66) 7 0.000056( 105) 0 28 H 11 0.000016( 27) 8 -0.000030( 67) 7 -0.000184( 106) 0 29 H 11 -0.000009( 28) 8 -0.000028( 68) 7 0.000015( 107) 0 30 H 11 0.000011( 29) 8 -0.000030( 69) 7 -0.000146( 108) 0 31 H 13 -0.000021( 30) 12 0.000073( 70) 7 -0.000033( 109) 0 32 H 13 0.000092( 31) 12 -0.000038( 71) 7 -0.000173( 110) 0 33 H 13 0.000041( 32) 12 -0.000022( 72) 7 0.000051( 111) 0 34 H 14 0.000017( 33) 12 0.000109( 73) 7 0.000075( 112) 0 35 H 14 0.000003( 34) 12 -0.000056( 74) 7 0.000030( 113) 0 36 H 14 -0.000235( 35) 12 0.000653( 75) 7 0.000018( 114) 0 37 H 15 -0.000129( 36) 12 0.000393( 76) 7 0.000322( 115) 0 38 H 15 0.000040( 37) 12 -0.000108( 77) 7 0.000421( 116) 0 39 H 15 -0.000017( 38) 12 -0.000313( 78) 7 0.000220( 117) 0 40 H 16 -0.000006( 39) 3 0.000024( 79) 2 -0.000026( 118) 0 41 H 16 0.000002( 40) 3 0.000003( 80) 2 0.000043( 119) 0 42 H 16 0.000007( 41) 3 -0.000035( 81) 2 -0.000021( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.015776292 RMS 0.001528660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 12 out of a maximum of 130 on scan point 18 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 9 10 11 12 Trust test= 1.06D+00 RLast= 1.16D-01 DXMaxT set to 3.47D-01 Eigenvalues --- 0.00063 0.00161 0.00303 0.00603 0.00698 Eigenvalues --- 0.00866 0.01320 0.02473 0.03630 0.04166 Eigenvalues --- 0.04820 0.07331 0.07734 0.07785 0.07864 Eigenvalues --- 0.08074 0.08235 0.08253 0.08324 0.08522 Eigenvalues --- 0.09075 0.09212 0.09373 0.09464 0.09598 Eigenvalues --- 0.10535 0.11042 0.13016 0.13491 0.15868 Eigenvalues --- 0.17157 0.17780 0.17879 0.18323 0.18733 Eigenvalues --- 0.18830 0.19526 0.19727 0.19927 0.20183 Eigenvalues --- 0.20622 0.21031 0.21758 0.22043 0.22761 Eigenvalues --- 0.23256 0.24458 0.26571 0.28341 0.29212 Eigenvalues --- 0.29946 0.30200 0.30280 0.30683 0.31174 Eigenvalues --- 0.31599 0.31714 0.31910 0.32373 0.32594 Eigenvalues --- 0.33087 0.33181 0.33337 0.33694 0.33896 Eigenvalues --- 0.34066 0.34205 0.34476 0.35111 0.35156 Eigenvalues --- 0.35548 0.36043 0.36403 0.36811 0.37617 Eigenvalues --- 0.38115 0.38351 0.38382 0.38407 0.38445 Eigenvalues --- 0.38479 0.38508 0.38529 0.38592 0.38623 Eigenvalues --- 0.38675 0.38822 0.39035 0.39276 0.39290 Eigenvalues --- 0.39490 0.39811 0.40161 0.40591 0.40728 Eigenvalues --- 0.40836 0.41171 0.41250 0.41312 0.41611 Eigenvalues --- 0.42979 0.43885 0.45754 0.47260 0.49074 Eigenvalues --- 0.50285 0.51708 0.52185 0.55643 0.56556 Eigenvalues --- 0.61494 0.65450 0.68377 0.76507 0.83540 Eigenvalues --- 1.00032 2.14719 3.48407 24.157031000.00000 RFO step: Lambda=-3.75883161D-04. Quartic linear search produced a step of 0.16161. Maximum step size ( 0.347) exceeded in Quadratic search. -- Step size scaled by 0.708 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57851 0.00006 -0.00008 0.00063 0.00055 2.57906 r2 2.53615 0.00004 0.00000 -0.00038 -0.00038 2.53578 r3 2.53867 -0.00013 0.00003 -0.00001 0.00003 2.53870 r4 2.57789 -0.00002 0.00000 -0.00011 -0.00011 2.57778 r5 2.65394 0.00011 0.00009 -0.00084 -0.00075 2.65318 r6 2.89372 0.00029 -0.00033 0.00339 0.00307 2.89679 r7 3.67011 -0.00033 -0.00007 -0.00169 -0.00176 3.66835 r8 3.59310 -0.00021 0.00012 0.00100 0.00112 3.59422 r9 3.55855 -0.00004 -0.00026 -0.00136 -0.00161 3.55694 r10 3.55623 -0.00003 0.00012 0.00020 0.00032 3.55655 r11 3.70232 0.00024 0.00005 -0.00234 -0.00229 3.70003 r12 3.55171 -0.00002 -0.00002 0.00098 0.00096 3.55268 r13 3.57536 0.00020 -0.00012 -0.00058 -0.00070 3.57466 r14 3.56454 -0.00009 0.00009 -0.00002 0.00007 3.56461 r15 2.82620 0.00000 -0.00003 0.00020 0.00018 2.82637 r16 2.01044 -0.00013 0.00017 -0.00130 -0.00113 2.00931 r17 2.01947 0.00002 0.00000 -0.00010 -0.00010 2.01936 r18 2.02122 -0.00001 0.00001 0.00011 0.00011 2.02133 r19 2.00840 -0.00014 0.00004 0.00027 0.00031 2.00871 r20 2.08195 -0.00011 0.00005 -0.00023 -0.00019 2.08176 r21 2.05494 0.00004 -0.00006 -0.00008 -0.00014 2.05480 r22 2.05417 0.00017 0.00015 0.00177 0.00192 2.05610 r23 2.05651 -0.00001 -0.00004 -0.00074 -0.00078 2.05573 r24 2.05628 0.00004 0.00006 0.00077 0.00083 2.05711 r25 2.05733 0.00001 0.00002 0.00074 0.00076 2.05809 r26 2.04361 0.00009 0.00000 -0.00135 -0.00135 2.04226 r27 2.05588 0.00002 0.00000 0.00009 0.00009 2.05597 r28 2.05520 -0.00001 0.00001 -0.00035 -0.00034 2.05486 r29 2.05688 0.00001 -0.00003 0.00047 0.00045 2.05732 r30 2.05870 -0.00002 -0.00001 -0.00009 -0.00010 2.05860 r31 2.05039 0.00009 0.00010 0.00005 0.00014 2.05054 r32 2.05045 0.00004 -0.00004 0.00040 0.00037 2.05081 r33 2.05699 0.00002 -0.00001 0.00009 0.00008 2.05707 r34 2.05721 0.00000 -0.00001 0.00051 0.00049 2.05771 r35 2.05216 -0.00024 0.00007 -0.00116 -0.00109 2.05107 r36 2.05049 -0.00013 0.00001 -0.00110 -0.00109 2.04940 r37 2.05631 0.00004 -0.00007 0.00131 0.00124 2.05756 r38 2.05692 -0.00002 0.00002 -0.00035 -0.00034 2.05659 r39 2.03958 -0.00001 -0.00001 -0.00021 -0.00022 2.03936 r40 2.03922 0.00000 0.00002 0.00030 0.00033 2.03955 r41 2.03642 0.00001 0.00000 -0.00016 -0.00016 2.03626 a1 2.12015 0.00035 -0.00008 0.00053 0.00045 2.12060 a2 2.08054 0.00006 -0.00002 0.00027 0.00025 2.08079 a3 2.12100 0.00006 0.00011 -0.00051 -0.00040 2.12061 a4 2.11916 0.00036 0.00012 -0.00061 -0.00049 2.11866 a5 2.13354 -0.00018 -0.00102 0.00695 0.00593 2.13947 a6 2.05475 -0.00075 0.00011 -0.00326 -0.00315 2.05160 a7 1.94304 -0.00059 -0.00039 0.00050 0.00011 1.94315 a8 1.91000 -0.00027 0.00033 0.00224 0.00257 1.91257 a9 1.91362 0.00043 0.00015 -0.00015 0.00000 1.91361 a10 1.95517 0.00417 -0.00081 0.01212 0.01131 1.96648 a11 1.98809 -0.00086 -0.00019 -0.00486 -0.00505 1.98304 a12 1.91023 0.00130 -0.00056 0.00546 0.00490 1.91513 a13 1.91145 0.00052 -0.00003 -0.00525 -0.00528 1.90617 a14 2.11431 -0.00022 0.00006 0.00144 0.00150 2.11581 a15 2.05140 -0.00004 0.00018 -0.00155 -0.00137 2.05003 a16 2.12153 0.00009 0.00000 -0.00008 -0.00008 2.12146 a17 2.03762 0.00000 -0.00003 -0.00015 -0.00019 2.03743 a18 2.05235 -0.00006 -0.00013 0.00048 0.00035 2.05270 a19 1.81667 0.00006 0.00002 -0.00151 -0.00149 1.81519 a20 1.88715 0.00011 0.00096 0.00204 0.00300 1.89015 a21 1.99766 -0.00058 -0.00174 -0.01390 -0.01564 1.98202 a22 1.96849 -0.00005 0.00032 0.00820 0.00852 1.97701 a23 1.88711 0.00007 -0.00033 -0.00307 -0.00340 1.88371 a24 1.95698 -0.00005 -0.00007 -0.00608 -0.00614 1.95083 a25 1.99625 -0.00015 0.00017 0.00820 0.00837 2.00462 a26 1.92970 -0.00003 -0.00021 -0.00017 -0.00038 1.92932 a27 1.95248 -0.00003 0.00008 0.00105 0.00113 1.95361 a28 1.95902 -0.00003 0.00021 -0.00116 -0.00096 1.95807 a29 1.86768 0.00007 0.00035 -0.00066 -0.00031 1.86737 a30 1.98392 -0.00004 -0.00015 0.00340 0.00325 1.98717 a31 1.97827 -0.00002 -0.00023 -0.00277 -0.00300 1.97527 a32 1.89267 0.00011 0.00025 0.00146 0.00171 1.89438 a33 1.94179 -0.00006 -0.00001 -0.00819 -0.00820 1.93359 a34 2.02232 0.00065 -0.00046 0.00923 0.00877 2.03108 a35 2.00125 0.00039 -0.00052 0.00472 0.00419 2.00544 a36 1.92796 -0.00011 0.00008 -0.00143 -0.00135 1.92662 a37 1.91256 -0.00031 0.00052 -0.00287 -0.00234 1.91021 a38 1.90255 0.00002 -0.00004 -0.00034 -0.00038 1.90217 a39 1.90234 0.00000 0.00003 0.00049 0.00052 1.90287 a40 1.89896 -0.00003 0.00002 -0.00027 -0.00025 1.89871 d1 -0.00064 0.00089 -0.00021 0.00196 0.00175 0.00111 d2 0.00402 0.00053 -0.00001 0.00053 0.00053 0.00455 d3 -0.01786 0.00121 -0.00018 0.00276 0.00258 -0.01528 d4 3.11602 0.00081 -0.00062 0.00571 0.00509 3.12112 d6 5.40931 0.00065 0.00277 0.01879 0.02155 5.43087 d7 3.40254 -0.00058 0.00207 0.01726 0.01933 3.42187 d8 1.25531 0.00002 0.00249 0.01703 0.01952 1.27483 d10 3.41841 -0.00002 0.00120 0.00762 0.00882 3.42723 d11 1.35966 0.00179 0.00065 0.01793 0.01858 1.37824 d12 5.50297 0.00020 0.00118 0.00240 0.00358 5.50654 d13 3.13820 0.00002 0.00050 0.00657 0.00707 3.14527 d14 3.14909 -0.00038 -0.00018 -0.00195 -0.00213 3.14696 d15 3.12894 -0.00002 0.00013 -0.00005 0.00008 3.12902 d16 3.14930 0.00008 0.00003 -0.00024 -0.00021 3.14909 d17 3.14934 0.00005 0.00013 -0.00494 -0.00481 3.14452 d18 7.66207 -0.00062 0.00040 -0.00971 -0.00930 7.65277 d19 3.73542 -0.00002 0.00322 0.09219 0.09541 3.83083 d20 1.67508 0.00003 0.00301 0.09801 0.10102 1.77610 d21 5.79062 0.00010 0.00404 0.09764 0.10168 5.89229 d22 2.81811 -0.00003 0.00586 0.07326 0.07912 2.89722 d23 0.76727 -0.00006 0.00604 0.07975 0.08579 0.85306 d24 4.89787 0.00006 0.00571 0.07661 0.08232 4.98019 d25 3.18897 -0.00018 0.00022 -0.00766 -0.00744 3.18152 d26 1.10382 0.00001 0.00032 -0.00744 -0.00712 1.09670 d27 5.27933 -0.00015 0.00004 -0.00780 -0.00775 5.27157 d28 3.13681 -0.00003 0.00066 -0.02840 -0.02774 3.10907 d29 1.08106 -0.00017 0.00046 -0.03055 -0.03009 1.05097 d30 5.19309 0.00005 0.00074 -0.03104 -0.03030 5.16279 d31 2.90095 0.00008 0.00220 0.05125 0.05345 2.95440 d32 0.85553 0.00003 0.00189 0.05637 0.05826 0.91379 d33 4.98901 0.00002 0.00248 0.06051 0.06299 5.05200 d34 0.93319 0.00032 0.00650 0.09976 0.10626 1.03945 d35 -1.18946 0.00042 0.00697 0.09617 0.10314 -1.08632 d36 3.04083 0.00022 0.00651 0.10102 0.10753 3.14837 d37 -2.01403 -0.00003 -0.00313 -0.10135 -0.10448 -2.11851 d38 2.15981 0.00004 -0.00312 -0.10245 -0.10557 2.05424 d39 0.07467 -0.00002 -0.00323 -0.10454 -0.10777 -0.03310 d5 9.61759 -0.00020 0.00020 -0.00593 -0.00572 9.61187 d9 5.75959 -0.01578 0.00000 0.00000 0.00000 5.75959 Item Value Threshold Converged? Maximum Force 0.004174 0.002500 NO RMS Force 0.000515 0.001667 YES Maximum Displacement 0.107769 0.010000 NO RMS Displacement 0.033294 0.006667 NO Predicted change in Energy=-1.809988D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.364779( 1) 3 3 N 2 1.341877( 2) 1 121.501( 42) 4 4 C 3 1.343423( 3) 2 119.221( 43) 1 0.063( 82) 0 5 5 C 4 1.364103( 4) 3 121.502( 44) 2 0.260( 83) 0 6 6 C 1 1.404005( 5) 2 121.391( 45) 3 -0.875( 84) 0 7 7 C 6 1.532916( 6) 1 122.582( 46) 2 178.827( 85) 0 8 8 Si 7 1.941207( 7) 6 117.548( 47) 1 550.720( 86) 0 9 9 C 8 1.901978( 8) 7 111.334( 48) 6 311.166( 87) 0 10 10 C 8 1.882251( 9) 7 109.582( 49) 6 196.059( 88) 0 11 11 C 8 1.882044( 10) 7 109.642( 50) 6 73.043( 89) 0 12 12 Si 7 1.957969( 11) 6 112.671( 51) 1 330.000( 90) 0 13 13 C 12 1.879995( 12) 7 113.620( 52) 6 196.366( 91) 0 14 14 C 12 1.891629( 13) 7 109.729( 53) 6 78.967( 92) 0 15 15 C 12 1.886310( 14) 7 109.215( 54) 6 315.502( 93) 0 16 16 C 3 1.495652( 15) 2 121.227( 55) 1 180.211( 94) 0 17 17 H 1 1.063284( 16) 2 117.458( 56) 3 180.308( 95) 0 18 18 H 2 1.068600( 17) 1 121.550( 57) 6 179.280( 96) 0 19 19 H 4 1.069642( 18) 3 116.736( 58) 2 180.430( 97) 0 20 20 H 5 1.062963( 19) 4 117.611( 59) 3 180.168( 98) 0 21 21 H 7 1.101620( 20) 6 104.002( 60) 1 438.471( 99) 0 22 22 H 9 1.087351( 21) 8 108.298( 61) 7 219.490(100) 0 23 23 H 9 1.088041( 22) 8 113.561( 62) 7 101.763(101) 0 24 24 H 9 1.087845( 23) 8 113.275( 63) 7 337.604(102) 0 25 25 H 10 1.088576( 24) 8 107.929( 64) 7 165.999(103) 0 26 26 H 10 1.089095( 25) 8 111.775( 65) 7 48.877(104) 0 27 27 H 10 1.080719( 26) 8 114.856( 66) 7 285.344(105) 0 28 28 H 11 1.087974( 27) 8 110.542( 67) 7 182.288(106) 0 29 29 H 11 1.087384( 28) 8 111.934( 68) 7 62.836(107) 0 30 30 H 11 1.088689( 29) 8 112.189( 69) 7 302.039(108) 0 31 31 H 13 1.089365( 30) 12 106.992( 70) 7 178.137(109) 0 32 32 H 13 1.085098( 31) 12 113.857( 71) 7 60.216(110) 0 33 33 H 13 1.085244( 32) 12 113.175( 72) 7 295.806(111) 0 34 34 H 14 1.088556( 33) 12 108.540( 73) 7 169.275(112) 0 35 35 H 14 1.088893( 34) 12 110.787( 74) 7 52.356(113) 0 36 36 H 14 1.085378( 35) 12 116.372( 75) 7 289.458(114) 0 37 37 H 15 1.084498( 36) 12 114.903( 76) 7 59.556(115) 0 38 38 H 15 1.088811( 37) 12 110.387( 77) 7 -62.241(116) 0 39 39 H 15 1.088299( 38) 12 109.447( 78) 7 180.388(117) 0 40 40 H 16 1.079185( 39) 3 108.986( 79) 2 -121.382(118) 0 41 41 H 16 1.079281( 40) 3 109.026( 80) 2 117.699(119) 0 42 42 H 16 1.077542( 41) 3 108.788( 81) 2 -1.896(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.364779 3 7 0 1.144122 0.000000 2.065934 4 6 0 2.315930 0.001296 1.408933 5 6 0 2.368860 0.007898 0.045873 6 6 0 1.198370 0.018312 -0.731302 7 6 0 1.230799 -0.007643 -2.263655 8 14 0 2.948232 -0.298344 -3.120510 9 6 0 4.284731 0.845521 -2.397417 10 6 0 2.839233 0.191917 -4.934519 11 6 0 3.462220 -2.096950 -2.913329 12 14 0 -0.293563 -0.964472 -3.034659 13 6 0 -0.051201 -1.439269 -4.837492 14 6 0 -1.821940 0.149992 -3.017554 15 6 0 -0.567281 -2.568120 -2.079904 16 6 0 1.136967 -0.004700 3.561561 17 1 0 -0.943491 0.005064 -0.490277 18 1 0 -0.910636 -0.002464 1.923922 19 1 0 3.202844 -0.005917 2.006817 20 1 0 3.329162 0.005793 -0.409874 21 1 0 0.995763 1.029033 -2.552838 22 1 0 4.915700 1.191290 -3.212680 23 1 0 4.946244 0.348941 -1.690564 24 1 0 3.877550 1.733882 -1.919479 25 1 0 3.853174 0.259928 -5.324769 26 1 0 2.387187 1.174666 -5.060960 27 1 0 2.303661 -0.505939 -5.562305 28 1 0 4.442462 -2.267024 -3.353656 29 1 0 2.767786 -2.776635 -3.401381 30 1 0 3.521971 -2.389510 -1.866390 31 1 0 -0.939998 -1.989527 -5.144043 32 1 0 0.799084 -2.091180 -5.009150 33 1 0 0.035489 -0.581800 -5.497028 34 1 0 -2.600043 -0.320421 -3.616071 35 1 0 -1.605189 1.110301 -3.482864 36 1 0 -2.259096 0.353893 -2.045256 37 1 0 -0.770611 -2.440899 -1.022262 38 1 0 0.302309 -3.216975 -2.171067 39 1 0 -1.409739 -3.106481 -2.509819 40 1 0 1.665004 0.866400 3.917936 41 1 0 1.611289 -0.908286 3.912842 42 1 0 0.115688 0.026024 3.903823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364779 0.000000 3 N 2.361588 1.341877 0.000000 4 C 2.710835 2.316351 1.343423 0.000000 5 C 2.369317 2.711286 2.362348 1.364103 0.000000 6 C 1.404005 2.414535 2.797822 2.414505 1.405047 7 C 2.576637 3.831508 4.330463 3.829555 2.574751 8 Si 4.303332 5.375769 5.499365 4.583170 3.233487 9 C 4.982112 5.764368 5.522665 4.367745 3.215874 10 C 5.696275 6.912252 7.205315 6.367854 5.005939 11 C 4.987149 5.889514 5.879101 4.939491 3.792453 12 Si 3.197739 4.513472 5.386389 5.242868 4.186129 13 C 5.047321 6.367282 7.152453 6.833474 5.638994 14 C 3.528115 4.748348 5.887433 6.061177 5.193032 15 C 3.353066 4.333923 5.168376 5.204497 4.446990 16 C 3.738641 2.473574 1.495652 2.454343 3.725289 17 H 1.063284 2.081209 3.300358 3.772378 3.355463 18 H 2.128554 1.068600 2.059661 3.267408 3.779189 19 H 3.779625 3.266567 2.059579 1.069642 2.130967 20 H 3.354303 3.772631 3.302129 2.081999 1.062963 21 H 2.927018 4.171112 4.734339 4.300548 3.111497 22 H 5.992044 6.821760 6.596040 5.434538 4.301742 23 H 5.238807 5.824278 5.356227 4.079987 3.126409 24 H 4.661131 5.369180 5.134344 4.064338 3.019566 25 H 6.577817 7.724284 7.875850 6.911784 5.577680 26 H 5.717676 6.954755 7.329234 6.575819 5.238457 27 H 6.041694 7.317603 7.732434 6.989678 5.632046 28 H 6.010148 6.865748 6.737240 5.687678 4.586055 29 H 5.190350 6.171436 6.343305 5.573168 4.449307 30 H 4.647306 5.343640 5.179488 4.230631 3.276276 31 H 5.594907 6.870704 7.764376 7.583267 6.470972 32 H 5.486634 6.755630 7.385722 6.918892 5.694171 33 H 5.527845 6.886519 7.665895 7.296075 6.042857 34 H 4.465295 5.627766 6.812240 7.037113 6.181231 35 H 3.992461 5.225805 6.291314 6.366690 5.427738 36 H 3.067870 4.105739 5.348739 5.743397 5.090237 37 H 2.756238 3.499970 4.377344 4.626204 4.122353 38 H 3.892795 4.789835 5.386070 5.218078 4.425524 39 H 4.235184 5.162373 6.091793 6.236626 5.523471 40 H 4.344319 3.168833 2.109948 2.732619 4.028065 41 H 4.327999 3.148629 2.110521 2.755616 4.045585 42 H 3.905623 2.541812 2.106227 3.326582 4.467760 6 7 8 9 10 6 C 0.000000 7 C 1.532916 0.000000 8 Si 2.978356 1.941207 0.000000 9 C 3.603587 3.173687 1.901978 0.000000 10 C 4.515485 3.124164 1.882251 2.992249 0.000000 11 C 3.789537 3.125143 1.882044 3.098520 3.116446 12 Si 2.914992 1.957969 3.310639 4.964164 3.842019 13 C 4.532854 3.212120 3.639552 5.474901 3.320360 14 C 3.790325 3.148400 4.792301 6.177359 5.040143 15 C 3.409675 3.134150 4.312027 5.941026 5.231727 16 C 4.293364 5.825973 6.929429 6.792696 8.667165 17 H 2.155420 2.805809 4.706983 5.628309 5.839110 18 H 3.390952 4.703357 6.358042 6.810645 7.819048 19 H 3.393494 4.703817 5.141967 4.614402 6.953668 20 H 2.154935 2.799966 2.754116 2.359785 4.554897 21 H 2.092988 1.101620 2.428234 3.297748 3.125948 22 H 4.620785 3.989560 2.469501 1.087351 2.876663 23 H 3.882790 3.776258 2.540822 1.088041 3.871357 24 H 3.396020 3.186952 2.536937 1.087845 3.542065 25 H 5.310960 4.039662 2.447314 3.016381 1.088576 26 H 4.636419 3.249616 2.499976 3.286863 1.089095 27 H 4.983482 3.504344 2.533956 3.970844 1.080719 28 H 4.756431 4.075253 2.482495 3.259940 3.334046 29 H 4.171824 3.365125 2.500675 4.053280 3.341843 30 H 3.533433 3.328750 2.504988 3.365891 4.067347 31 H 5.298709 4.115441 4.698204 6.548225 4.368659 32 H 4.786373 3.473506 3.376398 5.253104 3.062729 33 H 4.942122 3.494728 3.769916 5.449853 2.962437 34 H 4.781691 4.074580 5.570406 7.088346 5.620188 35 H 4.077190 3.283153 4.780086 5.994953 4.764831 36 H 3.713915 3.515362 5.357038 6.571711 5.862340 37 H 3.163742 3.386359 4.777340 6.184505 5.938724 38 H 3.652798 3.342226 4.052254 5.693399 5.068846 39 H 4.441811 4.078705 5.220200 6.932384 5.900200 40 H 4.748939 6.258159 7.248657 6.837185 8.955429 41 H 4.753647 6.253403 7.185227 7.074073 8.999672 42 H 4.759899 6.267566 7.580882 7.599876 9.249946 11 12 13 14 15 11 C 0.000000 12 Si 3.924682 0.000000 13 C 4.059443 1.879995 0.000000 14 C 5.742992 1.891629 2.995570 0.000000 15 C 4.141676 1.886310 3.024060 3.137115 0.000000 16 C 7.190864 6.817455 8.603130 7.215526 6.426642 17 H 5.449764 2.799337 4.666965 2.679516 3.047905 18 H 6.848923 5.088592 6.965613 5.027117 4.767716 19 H 5.352339 6.209683 7.712839 7.107536 6.122093 20 H 3.272082 4.577668 5.754899 5.775347 4.959466 21 H 3.998141 2.422514 3.522541 2.987997 3.950479 22 H 3.607594 5.640516 5.850638 6.820423 6.743844 23 H 3.111249 5.566617 6.170520 6.899913 6.249784 24 H 3.979386 5.091456 5.832562 6.016533 6.187850 25 H 3.394519 4.892769 4.285890 6.127172 6.169881 26 H 4.058507 3.983494 3.581666 4.789803 5.623524 27 H 3.300098 3.653056 2.634736 4.891481 4.962058 28 H 1.087974 4.922228 4.804161 6.722921 5.177898 29 H 1.087384 3.576350 3.434771 5.456927 3.593390 30 H 1.088689 4.237202 4.743202 6.027573 4.098715 31 H 4.936309 2.432718 1.089365 3.142820 3.140483 32 H 3.388922 2.522293 1.085098 3.982345 3.267247 33 H 4.551227 2.513558 1.085244 3.183292 3.998191 34 H 6.356172 2.464283 3.039784 1.088556 3.397658 35 H 6.024073 2.495182 3.278750 1.088893 4.071404 36 H 6.284396 2.565214 3.985827 1.085378 3.376626 37 H 4.648795 2.541093 4.009588 3.434996 1.084498 38 H 3.433722 2.484879 3.224133 4.070067 1.088811 39 H 4.991789 2.471743 3.169114 3.321495 1.088299 40 H 7.660131 7.451620 9.215151 7.795707 7.263134 41 H 7.171854 7.204123 8.922678 7.806242 6.588948 42 H 7.885420 7.020762 8.864848 7.188549 6.557516 16 17 18 19 20 16 C 0.000000 17 H 4.554755 0.000000 18 H 2.621935 2.414435 0.000000 19 H 2.585552 4.840216 4.114317 0.000000 20 H 4.536312 4.273409 4.839686 2.420018 0.000000 21 H 6.202775 3.010544 4.973904 5.170376 3.329274 22 H 7.848539 6.568769 7.858494 5.622307 3.431943 23 H 6.497728 6.020625 6.891374 4.103169 2.091142 24 H 6.369872 5.317318 6.380702 4.347175 2.359222 25 H 9.295950 6.815076 8.677918 7.365172 4.949280 26 H 8.792146 5.775165 7.813441 7.211973 4.887349 27 H 9.211805 6.044054 8.162646 7.638728 5.278359 28 H 7.991536 6.509210 7.850906 5.948440 3.882138 29 H 7.669796 5.475944 7.041710 6.092189 4.123853 30 H 6.390479 5.250526 6.301782 4.559067 2.809999 31 H 9.167381 5.063195 7.342031 8.498979 6.679774 32 H 8.827494 5.277406 7.439984 7.703907 5.652604 33 H 9.143541 5.135209 7.503418 8.165260 6.088734 34 H 8.098353 3.552561 5.800579 8.086364 6.748450 35 H 7.641111 3.258063 5.563631 7.382393 5.917011 36 H 6.564925 2.066509 4.207103 6.810400 5.833033 37 H 5.530403 2.509110 3.826954 5.558130 4.813467 38 H 6.624077 3.841694 5.345396 6.014875 4.759189 39 H 7.277941 3.738670 5.435264 7.161664 6.045924 40 H 1.079185 5.194082 3.371192 2.603510 4.715931 41 H 1.079281 5.171902 3.337128 2.642016 4.740517 42 H 1.077542 4.520001 2.230282 3.623559 5.379108 21 22 23 24 25 21 H 0.000000 22 H 3.978395 0.000000 23 H 4.100286 1.739920 0.000000 24 H 3.033588 1.744859 1.764248 0.000000 25 H 4.054617 2.541125 3.796074 3.710679 0.000000 26 H 2.871924 3.132059 4.311631 3.521762 1.747986 27 H 3.622655 3.901803 4.764918 4.556765 1.744696 28 H 4.835808 3.493388 3.140533 4.287568 3.258532 29 H 4.282896 4.515924 4.176338 4.875692 3.754757 30 H 4.305737 4.071500 3.091697 4.139037 4.369165 31 H 4.424163 6.938080 7.214070 6.889874 5.297849 32 H 3.975912 5.563132 5.845182 5.801218 3.867143 33 H 3.490726 5.672615 6.282593 5.737829 3.913170 34 H 3.985136 7.676873 7.816781 7.004127 6.700780 35 H 2.763422 6.526986 6.834712 5.735281 5.823184 36 H 3.362672 7.317227 7.214067 6.291154 6.937138 37 H 4.183679 7.094002 6.396270 6.311830 6.869165 38 H 4.319168 6.465380 5.874758 6.112008 5.885859 39 H 4.784430 7.679585 7.280772 7.192569 6.852365 40 H 6.507323 7.843359 6.518403 6.302643 9.517537 41 H 6.777691 8.130217 6.640836 6.792125 9.577277 42 H 6.593105 8.662712 7.398358 7.139974 9.959439 26 27 28 29 30 26 H 0.000000 27 H 1.755778 0.000000 28 H 4.357094 3.543165 0.000000 29 H 4.302538 3.168764 1.751148 0.000000 30 H 4.918980 4.323414 1.753359 1.753527 0.000000 31 H 4.592296 3.591282 5.679205 4.171819 5.550870 32 H 3.631874 2.254490 4.005720 2.632595 4.168939 33 H 2.967459 2.270380 5.182223 4.083440 5.348355 34 H 5.403281 5.279068 7.311293 5.907002 6.694891 35 H 4.293436 4.713323 6.927994 5.851309 6.414782 36 H 5.599651 5.824749 7.313823 6.075264 6.401483 37 H 6.273363 5.814397 5.713297 4.277053 4.375094 38 H 5.655503 4.780756 4.409285 2.790368 3.338225 39 H 6.265237 5.465330 5.972019 4.284320 5.024918 40 H 9.013166 9.600322 8.390988 8.249863 6.892584 41 H 9.244990 9.508927 7.916042 7.637152 6.264524 42 H 9.319143 9.730251 8.755001 8.261630 7.122705 31 32 33 34 35 31 H 0.000000 32 H 1.747265 0.000000 33 H 1.748676 1.760491 0.000000 34 H 2.806485 4.078028 3.248437 0.000000 35 H 3.579235 4.284805 3.100304 1.747696 0.000000 36 H 4.102940 4.910755 4.249161 1.743101 1.751133 37 H 4.149880 4.299014 4.912186 3.817210 4.400239 38 H 3.447977 3.093366 4.251748 4.347610 4.907614 39 H 2.899548 3.486601 4.169666 3.225330 4.332006 40 H 9.851996 9.444044 9.664065 8.738445 8.094782 41 H 9.471289 9.036640 9.546486 8.646701 8.313658 42 H 9.329565 9.186439 9.420822 8.002751 7.661607 36 37 38 39 40 36 H 0.000000 37 H 3.327607 0.000000 38 H 4.396331 1.753056 0.000000 39 H 3.593246 1.750517 1.748734 0.000000 40 H 7.156877 6.424640 7.457000 8.158055 0.000000 41 H 7.216087 5.690133 6.637577 7.430293 1.775505 42 H 6.413941 5.580103 6.888843 7.298926 1.762614 41 42 41 H 0.000000 42 H 1.763473 0.000000 Interatomic angles: C1-C2-N3=121.5013 C2-N3-C4=119.2205 N3-C4-C5=121.5018 C2-C1-C6=121.3905 C1-C6-C7=122.5825 C6-C7-Si8=117.5481 C7-Si8-C9=111.3344 C7-Si8-C10=109.5823 C9-Si8-C10=104.5037 C7-Si8-C11=109.642 C9-Si8-C11=109.9372 C10-Si8-C11=111.7665 C6-C7-Si12=112.6709 Si8-C7-Si12=116.2187 C7-Si12-C13=113.6199 C7-Si12-C14=109.7287 C13-Si12-C14=105.1664 C7-Si12-C15=109.2152 C13-Si12-C15=106.8205 C14-Si12-C15=112.275 C2-N3-C16=121.227 C4-N3-C16=119.5523 C2-C1-H17=117.4579 C6-C1-H17=121.1407 C1-C2-H18=121.5504 N3-C2-H18=116.9481 N3-C4-H19=116.7362 C5-C4-H19=121.7618 C4-C5-H20=117.6112 C6-C7-H21=104.0025 Si8-C7-H21=102.3459 Si12-C7-H21=100.9761 Si8-C9-H22=108.2976 Si8-C9-H23=113.5613 H22-C9-H23=106.2257 Si8-C9-H24=113.2746 H22-C9-H24=106.674 H23-C9-H24=108.3519 Si8-C10-H25=107.9287 Si8-C10-H26=111.7746 H25-C10-H26=106.7748 Si8-C10-H27=114.8562 H25-C10-H27=107.0788 H26-C10-H27=108.0318 Si8-C11-H28=110.5422 Si8-C11-H29=111.9338 H28-C11-H29=107.2191 Si8-C11-H30=112.189 H28-C11-H30=107.3222 H29-C11-H30=107.3794 Si12-C13-H31=106.9922 Si12-C13-H32=113.8567 H31-C13-H32=106.9385 Si12-C13-H33=113.1749 H31-C13-H33=107.0531 H32-C13-H33=108.4185 Si12-C14-H34=108.54 Si12-C14-H35=110.7866 H34-C14-H35=106.7649 Si12-C14-H36=116.3724 H34-C14-H36=106.6082 H35-C14-H36=107.2955 Si12-C15-H37=114.9035 Si12-C15-H38=110.387 H37-C15-H38=107.5357 Si12-C15-H39=109.4471 H37-C15-H39=107.3463 H38-C15-H39=106.8805 N3-C16-H40=108.9864 N3-C16-H41=109.0262 H40-C16-H41=110.6873 N3-C16-H42=108.7882 H40-C16-H42=109.6236 H41-C16-H42=109.6955 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.702208 -1.125895 -0.458709 2 6 0 -3.055320 -1.088403 -0.284630 3 7 0 -3.692731 0.054642 0.011656 4 6 0 -2.982357 1.187813 0.138450 5 6 0 -1.629072 1.203584 -0.032278 6 6 0 -0.918873 0.034484 -0.353184 7 6 0 0.605140 0.019422 -0.517462 8 14 0 1.576334 1.628809 -0.032752 9 6 0 0.789255 3.173818 -0.814400 10 6 0 3.310348 1.562950 -0.761947 11 6 0 1.613270 1.805369 1.840628 12 14 0 1.407734 -1.676696 0.041709 13 6 0 3.264516 -1.576333 0.318603 14 6 0 1.179542 -2.970491 -1.319277 15 6 0 0.640272 -2.217102 1.677903 16 6 0 -5.175370 0.087828 0.205714 17 1 0 -1.264354 -2.065143 -0.696763 18 1 0 -3.655351 -1.967950 -0.375549 19 1 0 -3.529495 2.074047 0.382097 20 1 0 -1.128496 2.133905 0.085264 21 1 0 0.755258 -0.026880 -1.607823 22 1 0 1.587796 3.835381 -1.141509 23 1 0 0.181581 3.750781 -0.120369 24 1 0 0.187966 2.951964 -1.693398 25 1 0 3.740257 2.560777 -0.694732 26 1 0 3.294649 1.297953 -1.818194 27 1 0 3.989698 0.890069 -0.258292 28 1 0 2.119773 2.724510 2.127547 29 1 0 2.143877 0.983662 2.315664 30 1 0 0.613497 1.838492 2.270278 31 1 0 3.589789 -2.559929 0.655430 32 1 0 3.556059 -0.866931 1.086190 33 1 0 3.819621 -1.350079 -0.586064 34 1 0 1.790267 -3.838555 -1.077543 35 1 0 1.536274 -2.592056 -2.275946 36 1 0 0.168958 -3.335305 -1.473143 37 1 0 -0.433899 -2.364140 1.651976 38 1 0 0.852615 -1.485959 2.456267 39 1 0 1.088762 -3.156362 1.995770 40 1 0 -5.606854 0.778022 -0.502871 41 1 0 -5.390990 0.395582 1.217467 42 1 0 -5.569951 -0.900190 0.034764 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5550945 0.3059042 0.2278574 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1419.3663569361 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65713789 A.U. after 16 cycles Convg = 0.5759D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000109206 0.006568626 -0.000404443 2 6 -0.000073593 0.000198089 0.000091465 3 7 0.000297751 0.000248469 0.000117393 4 6 -0.000044227 0.000065639 -0.000326463 5 6 -0.000088042 -0.000862691 0.000369197 6 6 0.004117656 -0.012049758 -0.000392146 7 6 -0.005807578 0.010261962 0.000094690 8 14 -0.000180972 -0.000032669 -0.000239333 9 6 0.000227829 0.000249235 -0.000473908 10 6 0.000335285 0.000283744 -0.000021185 11 6 -0.000025537 0.000043335 0.000170140 12 14 0.002603450 -0.004294540 0.000521433 13 6 -0.000124520 -0.000510016 0.000103114 14 6 0.000232546 -0.000058068 0.000247379 15 6 -0.000153403 -0.000184605 -0.000799166 16 6 -0.000388662 -0.000118373 -0.000040368 17 1 -0.000785442 -0.000115398 -0.000987285 18 1 -0.000057229 -0.000098816 0.000021478 19 1 -0.000020226 0.000087217 -0.000069590 20 1 -0.000399114 -0.000308514 0.000547300 21 1 0.000561321 0.000368870 0.000201652 22 1 0.000098168 -0.000085252 0.000038232 23 1 -0.000195289 0.000123311 0.000168125 24 1 0.000129084 0.000037960 -0.000181367 25 1 0.000039614 0.000092046 0.000018396 26 1 -0.000055157 -0.000130337 -0.000001881 27 1 0.000280658 0.000085291 0.000068622 28 1 -0.000004214 0.000043298 0.000000500 29 1 -0.000042877 -0.000007680 0.000024976 30 1 0.000095102 0.000032763 -0.000073801 31 1 -0.000009053 0.000004123 -0.000076963 32 1 -0.000215196 -0.000040455 0.000022803 33 1 -0.000097417 -0.000068728 0.000142215 34 1 0.000011331 -0.000112845 0.000051481 35 1 0.000085928 -0.000080849 -0.000107389 36 1 0.000183617 -0.000086976 0.000560388 37 1 -0.000179960 0.000094683 0.000305747 38 1 -0.000092353 0.000325896 0.000198659 39 1 -0.000175834 0.000053734 0.000108036 40 1 0.000038209 -0.000074097 -0.000019041 41 1 0.000075569 0.000059021 -0.000010348 42 1 -0.000088016 -0.000006645 0.000031257 ------------------------------------------------------------------- Cartesian Forces: Max 0.012049758 RMS 0.001730035 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000712( 1) 3 N 2 -0.000213( 2) 1 0.002892( 42) 4 C 3 -0.000737( 3) 2 -0.000140( 43) 1 -0.005404( 82) 0 5 C 4 -0.000940( 4) 3 -0.000505( 44) 2 -0.002526( 83) 0 6 C 1 0.000974( 5) 2 0.005861( 45) 3 -0.004473( 84) 0 7 C 6 -0.001232( 6) 1 -0.009153( 46) 2 -0.001354( 85) 0 8 Si 7 0.000733( 7) 6 -0.000928( 47) 1 -0.002892( 86) 0 9 C 8 0.000207( 8) 7 0.001166( 48) 6 -0.001970( 87) 0 10 C 8 -0.000010( 9) 7 0.001850( 49) 6 0.001430( 88) 0 11 C 8 -0.000087( 10) 7 0.000047( 50) 6 -0.000575( 89) 0 12 Si 7 0.000309( 11) 6 -0.008208( 51) 1 -0.015498( 90) 0 13 C 12 -0.000086( 12) 7 0.002341( 52) 6 0.001264( 91) 0 14 C 12 -0.000608( 13) 7 -0.001518( 53) 6 -0.002622( 92) 0 15 C 12 -0.000254( 14) 7 0.001609( 54) 6 0.001660( 93) 0 16 C 3 -0.000036( 15) 2 -0.000919( 55) 1 0.000373( 94) 0 17 H 1 0.001152( 16) 2 0.001033( 56) 3 -0.000213( 95) 0 18 H 2 0.000060( 17) 1 -0.000024( 57) 6 0.000170( 96) 0 19 H 4 -0.000056( 18) 3 0.000095( 58) 2 -0.000156( 97) 0 20 H 5 -0.000595( 19) 4 -0.000653( 59) 3 0.000547( 98) 0 21 H 7 0.000174( 20) 6 -0.000511( 60) 1 0.001279( 99) 0 22 H 9 0.000001( 21) 8 0.000069( 61) 7 -0.000256( 100) 0 23 H 9 -0.000066( 22) 8 0.000061( 62) 7 -0.000521( 101) 0 24 H 9 -0.000097( 23) 8 0.000186( 63) 7 -0.000345( 102) 0 25 H 10 0.000036( 24) 8 -0.000015( 64) 7 -0.000186( 103) 0 26 H 10 -0.000094( 25) 8 0.000014( 65) 7 -0.000201( 104) 0 27 H 10 -0.000234( 26) 8 0.000086( 66) 7 -0.000343( 105) 0 28 H 11 -0.000011( 27) 8 -0.000085( 67) 7 0.000016( 106) 0 29 H 11 0.000021( 28) 8 -0.000021( 68) 7 -0.000085( 107) 0 30 H 11 -0.000075( 29) 8 0.000033( 69) 7 -0.000188( 108) 0 31 H 13 0.000027( 30) 12 0.000137( 70) 7 0.000058( 109) 0 32 H 13 -0.000148( 31) 12 0.000046( 71) 7 0.000303( 110) 0 33 H 13 -0.000149( 32) 12 -0.000163( 72) 7 -0.000147( 111) 0 34 H 14 0.000012( 33) 12 -0.000172( 73) 7 0.000179( 112) 0 35 H 14 -0.000008( 34) 12 -0.000253( 74) 7 0.000195( 113) 0 36 H 14 0.000412( 35) 12 -0.000864( 75) 7 0.000168( 114) 0 37 H 15 0.000343( 36) 12 -0.000100( 76) 7 0.000226( 115) 0 38 H 15 -0.000285( 37) 12 -0.000140( 77) 7 0.000505( 116) 0 39 H 15 0.000067( 38) 12 0.000027( 78) 7 -0.000392( 117) 0 40 H 16 -0.000047( 39) 3 -0.000008( 79) 2 -0.000137( 118) 0 41 H 16 -0.000020( 40) 3 -0.000010( 80) 2 0.000182( 119) 0 42 H 16 0.000093( 41) 3 0.000004( 81) 2 0.000018( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.015497853 RMS 0.002138132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 13 out of a maximum of 130 on scan point 18 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 9 10 11 13 12 Trust test=-2.80D-01 RLast= 3.65D-01 DXMaxT set to 1.73D-01 Eigenvalues --- 0.00129 0.00259 0.00393 0.00569 0.00681 Eigenvalues --- 0.00868 0.01324 0.02472 0.03630 0.04166 Eigenvalues --- 0.04814 0.07335 0.07734 0.07784 0.07863 Eigenvalues --- 0.08073 0.08235 0.08254 0.08327 0.08527 Eigenvalues --- 0.09073 0.09236 0.09373 0.09482 0.09598 Eigenvalues --- 0.10530 0.11045 0.13012 0.13500 0.15869 Eigenvalues --- 0.17157 0.17780 0.17879 0.18323 0.18735 Eigenvalues --- 0.18832 0.19526 0.19727 0.19927 0.20183 Eigenvalues --- 0.20622 0.21032 0.21759 0.22049 0.22761 Eigenvalues --- 0.23255 0.24458 0.26570 0.28342 0.29223 Eigenvalues --- 0.29947 0.30200 0.30281 0.30683 0.31175 Eigenvalues --- 0.31601 0.31715 0.31911 0.32373 0.32594 Eigenvalues --- 0.33087 0.33183 0.33336 0.33695 0.33896 Eigenvalues --- 0.34066 0.34206 0.34475 0.35111 0.35156 Eigenvalues --- 0.35548 0.36045 0.36403 0.36815 0.37617 Eigenvalues --- 0.38114 0.38352 0.38382 0.38407 0.38446 Eigenvalues --- 0.38479 0.38508 0.38529 0.38592 0.38623 Eigenvalues --- 0.38675 0.38822 0.39036 0.39276 0.39290 Eigenvalues --- 0.39490 0.39812 0.40162 0.40592 0.40730 Eigenvalues --- 0.40836 0.41171 0.41250 0.41312 0.41611 Eigenvalues --- 0.42976 0.43884 0.45761 0.47260 0.49074 Eigenvalues --- 0.50291 0.51712 0.52194 0.55648 0.56558 Eigenvalues --- 0.61497 0.65519 0.68402 0.76504 0.83525 Eigenvalues --- 1.00150 2.14729 3.48410 24.157031000.00000 RFO step: Lambda=-1.45198971D-04. Quartic linear search produced a step of -0.56942. Maximum step size ( 0.173) exceeded in Quadratic search. -- Step size scaled by 0.870 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57906 0.00071 -0.00031 -0.00040 -0.00071 2.57834 r2 2.53578 -0.00021 0.00021 0.00025 0.00046 2.53624 r3 2.53870 -0.00074 -0.00002 -0.00024 -0.00026 2.53844 r4 2.57778 -0.00094 0.00006 0.00015 0.00021 2.57799 r5 2.65318 0.00097 0.00043 0.00068 0.00110 2.65429 r6 2.89679 -0.00123 -0.00175 -0.00033 -0.00208 2.89471 r7 3.66835 0.00073 0.00100 -0.00060 0.00040 3.66875 r8 3.59422 0.00021 -0.00064 -0.00143 -0.00207 3.59215 r9 3.55694 -0.00001 0.00092 -0.00048 0.00044 3.55737 r10 3.55655 -0.00009 -0.00018 0.00012 -0.00006 3.55649 r11 3.70003 0.00031 0.00130 0.00026 0.00157 3.70159 r12 3.55268 -0.00009 -0.00055 -0.00013 -0.00068 3.55200 r13 3.57466 -0.00061 0.00040 -0.00057 -0.00017 3.57449 r14 3.56461 -0.00025 -0.00004 -0.00011 -0.00015 3.56446 r15 2.82637 -0.00004 -0.00010 -0.00004 -0.00014 2.82623 r16 2.00931 0.00115 0.00064 0.00060 0.00124 2.01056 r17 2.01936 0.00006 0.00006 0.00000 0.00006 2.01942 r18 2.02133 -0.00006 -0.00007 0.00000 -0.00006 2.02127 r19 2.00871 -0.00059 -0.00017 -0.00049 -0.00066 2.00805 r20 2.08176 0.00017 0.00011 0.00054 0.00065 2.08241 r21 2.05480 0.00000 0.00008 0.00043 0.00051 2.05531 r22 2.05610 -0.00007 -0.00110 -0.00049 -0.00158 2.05452 r23 2.05573 -0.00010 0.00044 -0.00009 0.00036 2.05608 r24 2.05711 0.00004 -0.00047 0.00029 -0.00018 2.05693 r25 2.05809 -0.00009 -0.00043 -0.00005 -0.00048 2.05761 r26 2.04226 -0.00023 0.00077 -0.00015 0.00062 2.04288 r27 2.05597 -0.00001 -0.00005 0.00007 0.00001 2.05599 r28 2.05486 0.00002 0.00019 0.00017 0.00037 2.05522 r29 2.05732 -0.00007 -0.00025 -0.00024 -0.00050 2.05682 r30 2.05860 0.00003 0.00006 -0.00004 0.00001 2.05862 r31 2.05054 -0.00015 -0.00008 0.00013 0.00005 2.05058 r32 2.05081 -0.00015 -0.00021 -0.00010 -0.00031 2.05051 r33 2.05707 0.00001 -0.00005 -0.00007 -0.00012 2.05696 r34 2.05771 -0.00001 -0.00028 -0.00011 -0.00039 2.05732 r35 2.05107 0.00041 0.00062 0.00040 0.00102 2.05209 r36 2.04940 0.00034 0.00062 0.00000 0.00062 2.05003 r37 2.05756 -0.00028 -0.00071 0.00017 -0.00053 2.05702 r38 2.05659 0.00007 0.00019 -0.00008 0.00011 2.05670 r39 2.03936 -0.00005 0.00012 -0.00013 0.00000 2.03936 r40 2.03955 -0.00002 -0.00019 0.00008 -0.00010 2.03944 r41 2.03626 0.00009 0.00009 0.00006 0.00015 2.03641 a1 2.12060 0.00289 -0.00025 -0.00046 -0.00071 2.11989 a2 2.08079 -0.00014 -0.00014 -0.00011 -0.00025 2.08054 a3 2.12061 -0.00051 0.00023 0.00048 0.00071 2.12132 a4 2.11866 0.00586 0.00028 0.00058 0.00086 2.11952 a5 2.13947 -0.00915 -0.00337 -0.00501 -0.00839 2.13108 a6 2.05160 -0.00093 0.00179 -0.00165 0.00015 2.05175 a7 1.94315 0.00117 -0.00007 -0.00103 -0.00110 1.94206 a8 1.91257 0.00185 -0.00146 0.00314 0.00168 1.91425 a9 1.91361 0.00005 0.00000 0.00185 0.00185 1.91546 a10 1.96648 -0.00821 -0.00644 0.00038 -0.00605 1.96042 a11 1.98304 0.00234 0.00288 -0.00082 0.00206 1.98510 a12 1.91513 -0.00152 -0.00279 -0.00011 -0.00290 1.91222 a13 1.90617 0.00161 0.00301 0.00017 0.00318 1.90934 a14 2.11581 -0.00092 -0.00085 -0.00009 -0.00095 2.11486 a15 2.05003 0.00103 0.00078 0.00043 0.00121 2.05124 a16 2.12146 -0.00002 0.00004 0.00039 0.00043 2.12189 a17 2.03743 0.00009 0.00011 -0.00004 0.00007 2.03750 a18 2.05270 -0.00065 -0.00020 -0.00060 -0.00080 2.05191 a19 1.81519 -0.00051 0.00085 -0.00184 -0.00100 1.81419 a20 1.89015 0.00007 -0.00171 -0.00126 -0.00297 1.88718 a21 1.98202 0.00006 0.00890 0.00494 0.01384 1.99586 a22 1.97701 0.00019 -0.00485 -0.00346 -0.00831 1.96870 a23 1.88371 -0.00002 0.00193 -0.00120 0.00073 1.88444 a24 1.95083 0.00001 0.00350 -0.00095 0.00254 1.95338 a25 2.00462 0.00009 -0.00477 0.00161 -0.00316 2.00146 a26 1.92932 -0.00008 0.00021 -0.00103 -0.00082 1.92851 a27 1.95361 -0.00002 -0.00064 -0.00128 -0.00192 1.95169 a28 1.95807 0.00003 0.00054 0.00290 0.00344 1.96151 a29 1.86737 0.00014 0.00018 0.00043 0.00060 1.86797 a30 1.98717 0.00005 -0.00185 -0.00031 -0.00216 1.98502 a31 1.97527 -0.00016 0.00171 -0.00011 0.00160 1.97688 a32 1.89438 -0.00017 -0.00097 0.00113 0.00016 1.89454 a33 1.93359 -0.00025 0.00467 0.00179 0.00646 1.94005 a34 2.03108 -0.00086 -0.00499 -0.00369 -0.00869 2.02240 a35 2.00544 -0.00010 -0.00239 0.00066 -0.00173 2.00371 a36 1.92662 -0.00014 0.00077 0.00033 0.00110 1.92772 a37 1.91021 0.00003 0.00133 -0.00096 0.00038 1.91059 a38 1.90217 -0.00001 0.00021 -0.00019 0.00003 1.90220 a39 1.90287 -0.00001 -0.00030 0.00011 -0.00019 1.90268 a40 1.89871 0.00000 0.00014 0.00013 0.00027 1.89898 d1 0.00111 -0.00540 -0.00100 -0.00115 -0.00214 -0.00104 d2 0.00455 -0.00253 -0.00030 0.00118 0.00088 0.00542 d3 -0.01528 -0.00447 -0.00147 -0.00172 -0.00319 -0.01847 d4 3.12112 -0.00135 -0.00290 -0.00428 -0.00718 3.11394 d6 5.43087 -0.00197 -0.01227 -0.01018 -0.02246 5.40841 d7 3.42187 0.00143 -0.01101 -0.00473 -0.01574 3.40613 d8 1.27483 -0.00057 -0.01112 -0.00544 -0.01656 1.25828 d10 3.42723 0.00126 -0.00502 0.01124 0.00622 3.43345 d11 1.37824 -0.00262 -0.01058 0.00697 -0.00361 1.37463 d12 5.50654 0.00166 -0.00204 0.00735 0.00531 5.51185 d13 3.14527 0.00037 -0.00402 0.00372 -0.00030 3.14496 d14 3.14696 -0.00021 0.00121 0.00060 0.00181 3.14877 d15 3.12902 0.00017 -0.00004 -0.00118 -0.00123 3.12779 d16 3.14909 -0.00016 0.00012 0.00190 0.00202 3.15111 d17 3.14452 0.00055 0.00274 0.00302 0.00576 3.15028 d18 7.65277 0.00128 0.00530 -0.00311 0.00219 7.65495 d19 3.83083 -0.00026 -0.05433 -0.03961 -0.09394 3.73689 d20 1.77610 -0.00052 -0.05752 -0.04319 -0.10071 1.67539 d21 5.89229 -0.00035 -0.05790 -0.04249 -0.10039 5.79191 d22 2.89722 -0.00019 -0.04505 0.01781 -0.02724 2.86999 d23 0.85306 -0.00020 -0.04885 0.01938 -0.02947 0.82359 d24 4.98019 -0.00034 -0.04688 0.01825 -0.02862 4.95157 d25 3.18152 0.00002 0.00424 -0.02053 -0.01629 3.16524 d26 1.09670 -0.00008 0.00405 -0.01852 -0.01447 1.08223 d27 5.27157 -0.00019 0.00441 -0.01972 -0.01530 5.25627 d28 3.10907 0.00006 0.01579 -0.01129 0.00450 3.11357 d29 1.05097 0.00030 0.01713 -0.01169 0.00544 1.05641 d30 5.16279 -0.00015 0.01725 -0.01130 0.00595 5.16875 d31 2.95440 0.00018 -0.03044 -0.01407 -0.04450 2.90990 d32 0.91379 0.00019 -0.03318 -0.01617 -0.04935 0.86444 d33 5.05200 0.00017 -0.03587 -0.01539 -0.05126 5.00074 d34 1.03945 0.00023 -0.06051 0.07456 0.01406 1.05351 d35 -1.08632 0.00050 -0.05873 0.07339 0.01465 -1.07166 d36 3.14837 -0.00039 -0.06123 0.07320 0.01197 3.16034 d37 -2.11851 -0.00014 0.05949 -0.03959 0.01990 -2.09861 d38 2.05424 0.00018 0.06012 -0.03958 0.02054 2.07478 d39 -0.03310 0.00002 0.06137 -0.04067 0.02069 -0.01240 d5 9.61187 -0.00289 0.00326 -0.01101 -0.00775 9.60412 d9 5.75959 -0.01550 0.00000 0.00000 0.00000 5.75959 Item Value Threshold Converged? Maximum Force 0.009153 0.002500 NO RMS Force 0.001610 0.001667 YES Maximum Displacement 0.100708 0.010000 NO RMS Displacement 0.018927 0.006667 NO Predicted change in Energy=-1.867917D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.364401( 1) 3 3 N 2 1.342121( 2) 1 121.461( 42) 4 4 C 3 1.343285( 3) 2 119.206( 43) 1 -0.060( 82) 0 5 5 C 4 1.364214( 4) 3 121.542( 44) 2 0.311( 83) 0 6 6 C 1 1.404589( 5) 2 121.440( 45) 3 -1.058( 84) 0 7 7 C 6 1.531815( 6) 1 122.102( 46) 2 178.415( 85) 0 8 8 Si 7 1.941418( 7) 6 117.556( 47) 1 550.276( 86) 0 9 9 C 8 1.900883( 8) 7 111.272( 48) 6 309.879( 87) 0 10 10 C 8 1.882481( 9) 7 109.678( 49) 6 195.157( 88) 0 11 11 C 8 1.882012( 10) 7 109.748( 50) 6 72.094( 89) 0 12 12 Si 7 1.958798( 11) 6 112.324( 51) 1 330.000( 90) 0 13 13 C 12 1.879636( 12) 7 113.738( 52) 6 196.722( 91) 0 14 14 C 12 1.891538( 13) 7 109.562( 53) 6 78.761( 92) 0 15 15 C 12 1.886230( 14) 7 109.397( 54) 6 315.806( 93) 0 16 16 C 3 1.495577( 15) 2 121.173( 55) 1 180.193( 94) 0 17 17 H 1 1.063941( 16) 2 117.527( 56) 3 180.411( 95) 0 18 18 H 2 1.068631( 17) 1 121.575( 57) 6 179.209( 96) 0 19 19 H 4 1.069609( 18) 3 116.740( 58) 2 180.545( 97) 0 20 20 H 5 1.062612( 19) 4 117.566( 59) 3 180.498( 98) 0 21 21 H 7 1.101965( 20) 6 103.945( 60) 1 438.597( 99) 0 22 22 H 9 1.087621( 21) 8 108.127( 61) 7 214.108(100) 0 23 23 H 9 1.087203( 22) 8 114.354( 62) 7 95.993(101) 0 24 24 H 9 1.088033( 23) 8 112.798( 63) 7 331.852(102) 0 25 25 H 10 1.088480( 24) 8 107.971( 64) 7 164.438(103) 0 26 26 H 10 1.088839( 25) 8 111.920( 65) 7 47.188(104) 0 27 27 H 10 1.081047( 26) 8 114.675( 66) 7 283.704(105) 0 28 28 H 11 1.087982( 27) 8 110.495( 67) 7 181.355(106) 0 29 29 H 11 1.087578( 28) 8 111.824( 68) 7 62.007(107) 0 30 30 H 11 1.088424( 29) 8 112.386( 69) 7 301.162(108) 0 31 31 H 13 1.089373( 30) 12 107.027( 70) 7 178.395(109) 0 32 32 H 13 1.085123( 31) 12 113.733( 71) 7 60.528(110) 0 33 33 H 13 1.085081( 32) 12 113.267( 72) 7 296.147(111) 0 34 34 H 14 1.088494( 33) 12 108.549( 73) 7 166.725(112) 0 35 35 H 14 1.088686( 34) 12 111.157( 74) 7 49.529(113) 0 36 36 H 14 1.085919( 35) 12 115.875( 75) 7 286.521(114) 0 37 37 H 15 1.084827( 36) 12 114.804( 76) 7 60.362(115) 0 38 38 H 15 1.088530( 37) 12 110.450( 77) 7 -61.402(116) 0 39 39 H 15 1.088359( 38) 12 109.469( 78) 7 181.074(117) 0 40 40 H 16 1.079183( 39) 3 108.988( 79) 2 -120.242(118) 0 41 41 H 16 1.079227( 40) 3 109.015( 80) 2 118.876(119) 0 42 42 H 16 1.077619( 41) 3 108.804( 81) 2 -0.711(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.364401 3 7 0 1.144829 0.000000 2.064870 4 6 0 2.315885 -0.001218 1.406810 5 6 0 2.368485 0.003849 0.043620 6 6 0 1.198177 0.022128 -0.732634 7 6 0 1.216802 -0.013415 -2.263923 8 14 0 2.930344 -0.284883 -3.135233 9 6 0 4.244901 0.910036 -2.458871 10 6 0 2.792955 0.164920 -4.958016 11 6 0 3.489010 -2.066389 -2.898380 12 14 0 -0.312628 -0.987957 -3.004197 13 6 0 -0.091958 -1.489282 -4.802254 14 6 0 -1.846417 0.118424 -2.967721 15 6 0 -0.572452 -2.580870 -2.027989 16 6 0 1.137317 -0.004315 3.560421 17 1 0 -0.943468 0.006770 -0.491726 18 1 0 -0.910414 -0.004248 1.923954 19 1 0 3.203369 -0.010259 2.003766 20 1 0 3.328664 -0.005660 -0.411473 21 1 0 0.974238 1.020927 -2.556543 22 1 0 4.914571 1.173275 -3.274448 23 1 0 4.870679 0.491000 -1.674766 24 1 0 3.818910 1.841270 -2.091242 25 1 0 3.801007 0.273589 -5.354008 26 1 0 2.292840 1.121000 -5.104188 27 1 0 2.289871 -0.572223 -5.568089 28 1 0 4.460275 -2.225869 -3.361967 29 1 0 2.796049 -2.771146 -3.352194 30 1 0 3.584009 -2.334843 -1.847868 31 1 0 -0.984422 -2.043365 -5.090756 32 1 0 0.755812 -2.145015 -4.971934 33 1 0 -0.010961 -0.642873 -5.476370 34 1 0 -2.616872 -0.337253 -3.587057 35 1 0 -1.635514 1.096704 -3.396355 36 1 0 -2.290722 0.280464 -1.990196 37 1 0 -0.778898 -2.439223 -0.972448 38 1 0 0.303064 -3.222776 -2.107528 39 1 0 -1.410167 -3.132589 -2.450322 40 1 0 1.647947 0.877150 3.916668 41 1 0 1.629855 -0.897937 3.911957 42 1 0 0.115537 0.005555 3.902665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364401 0.000000 3 N 2.361000 1.342121 0.000000 4 C 2.709694 2.316274 1.343285 0.000000 5 C 2.368890 2.711862 2.362795 1.364214 0.000000 6 C 1.404589 2.415300 2.798100 2.413926 1.404466 7 C 2.570240 3.826947 4.329412 3.831764 2.579036 8 Si 4.300903 5.377247 5.505478 4.592187 3.241012 9 C 4.989328 5.784873 5.559032 4.415312 3.256466 10 C 5.692953 6.913809 7.215569 6.384842 5.022199 11 C 4.984351 5.883405 5.865065 4.916890 3.767867 12 Si 3.177891 4.489815 5.366160 5.228739 4.178663 13 C 5.028723 6.344608 7.134773 6.823820 5.636108 14 C 3.497234 4.710686 5.855642 6.039503 5.181380 15 C 3.331865 4.300802 5.134338 5.176382 4.429609 16 C 3.737661 2.473057 1.495577 2.455009 3.726088 17 H 1.063941 2.082158 3.301092 3.771987 3.354942 18 H 2.128490 1.068631 2.060073 3.267484 3.779801 19 H 3.778459 3.266567 2.059472 1.069609 2.130587 20 H 3.354004 3.772766 3.301733 2.081320 1.062612 21 H 2.920162 4.167161 4.735911 4.307316 3.120773 22 H 6.020930 6.859191 6.640470 5.481495 4.342774 23 H 5.173919 5.762042 5.301690 4.033034 3.074271 24 H 4.727330 5.469536 5.273922 4.229683 3.168200 25 H 6.571750 7.723958 7.884787 6.927464 5.590998 26 H 5.706706 6.953877 7.346425 6.607042 5.268176 27 H 6.047691 7.323276 7.739549 6.998281 5.641747 28 H 6.012601 6.869287 6.737747 5.682316 4.576598 29 H 5.170526 6.143566 6.304788 5.527312 4.406241 30 H 4.659531 5.349326 5.168231 4.200818 3.244180 31 H 5.573170 6.842038 7.740286 7.568405 6.464896 32 H 5.467401 6.732123 7.366752 6.907827 5.689825 33 H 5.513986 6.870921 7.656333 7.294115 6.045685 34 H 4.452947 5.610588 6.797677 7.027355 6.176726 35 H 3.925925 5.151937 6.225595 6.315804 5.390711 36 H 3.047449 4.071779 5.322145 5.730604 5.091280 37 H 2.739005 3.466606 4.344633 4.602437 4.111814 38 H 3.862616 4.746833 5.338890 5.174983 4.393689 39 H 4.219687 5.133595 6.060369 6.210186 5.507739 40 H 4.338826 3.162150 2.109900 2.741726 4.035138 41 H 4.331989 3.154800 2.110278 2.747818 4.040151 42 H 3.904379 2.540899 2.106411 3.327292 4.468558 6 7 8 9 10 6 C 0.000000 7 C 1.531815 0.000000 8 Si 2.977774 1.941418 0.000000 9 C 3.612589 3.171774 1.900883 0.000000 10 C 4.518579 3.126371 1.882481 2.984807 0.000000 11 C 3.781570 3.127326 1.882012 3.102200 3.115338 12 Si 2.909089 1.958798 3.320896 4.966973 3.845930 13 C 4.528865 3.214679 3.655660 5.482382 3.329169 14 C 3.778153 3.145794 4.796683 6.163581 5.048485 15 C 3.404213 3.138299 4.332104 5.964811 5.239311 16 C 4.293568 5.824894 6.937251 6.835568 8.679490 17 H 2.155206 2.794254 4.698895 5.621808 5.825257 18 H 3.391801 4.697174 6.358109 6.828055 7.816973 19 H 3.392599 4.707401 5.153568 4.674062 6.976068 20 H 2.154737 2.809198 2.766856 2.422773 4.581172 21 H 2.091505 1.101965 2.422060 3.274000 3.131701 22 H 4.647316 4.012841 2.466326 1.087621 2.890058 23 H 3.820304 3.735286 2.549482 1.087203 3.899102 24 H 3.467468 3.200101 2.529821 1.088033 3.475792 25 H 5.309901 4.038454 2.448041 2.997319 1.088480 26 H 4.638565 3.242200 2.501940 3.294351 1.088839 27 H 4.992662 3.518701 2.532106 3.960615 1.081047 28 H 4.754805 4.076859 2.481839 3.270454 3.323131 29 H 4.149418 3.359083 2.499322 4.055651 3.346514 30 H 3.534297 3.341527 2.507374 3.367394 4.067874 31 H 5.293697 4.117896 4.716113 6.557074 4.377524 32 H 4.781617 3.477004 3.400317 5.274710 3.079926 33 H 4.940372 3.496203 3.776290 5.443271 2.963641 34 H 4.778230 4.068489 5.565833 7.064875 5.603386 35 H 4.034839 3.263505 4.777450 5.957600 4.787311 36 H 3.717608 3.530440 5.374966 6.582582 5.887705 37 H 3.166163 3.396362 4.803884 6.218163 5.951844 38 H 3.636064 3.340565 4.073082 5.722032 5.079500 39 H 4.439161 4.082273 5.236275 6.951452 5.901553 40 H 4.748618 6.259290 7.261141 6.884240 8.976544 41 H 4.754482 6.252559 7.192357 7.120020 9.008823 42 H 4.760083 6.264181 7.585480 7.637989 9.257734 11 12 13 14 15 11 C 0.000000 12 Si 3.953057 0.000000 13 C 4.096477 1.879636 0.000000 14 C 5.765847 1.891538 3.004722 0.000000 15 C 4.185420 1.886230 3.019766 3.129260 0.000000 16 C 7.176260 6.794416 8.581991 7.178745 6.386882 17 H 5.453149 2.774879 4.641540 2.637866 3.032101 18 H 6.845601 5.060800 6.936647 4.981931 4.729804 19 H 5.323560 6.196596 7.705101 7.087494 6.092610 20 H 3.233731 4.576694 5.760273 5.773323 4.946062 21 H 3.996555 2.427351 3.532866 2.989928 3.955320 22 H 3.559364 5.662823 5.872711 6.849653 6.764221 23 H 3.153804 5.551700 6.191160 6.850542 6.260098 24 H 4.003761 5.089952 5.808361 5.986012 6.232446 25 H 3.406310 4.902561 4.308982 6.132849 6.191727 26 H 4.056582 3.955518 3.548521 4.764777 5.601494 27 H 3.286002 3.676871 2.664697 4.934347 4.975928 28 H 1.087982 4.943787 4.831130 6.739845 5.218608 29 H 1.087578 3.600657 3.476554 5.481781 3.624433 30 H 1.088424 4.281936 4.791253 6.063177 4.167630 31 H 4.981831 2.432884 1.089373 3.150181 3.136746 32 H 3.431644 2.520385 1.085123 3.988937 3.258998 33 H 4.574083 2.514305 1.085081 3.200280 3.995302 34 H 6.383258 2.464282 3.029697 1.088494 3.412355 35 H 6.042671 2.499925 3.323619 1.088686 4.065350 36 H 6.303793 2.559286 3.984248 1.085919 3.337830 37 H 4.697154 2.539997 4.005207 3.415006 1.084827 38 H 3.480363 2.485459 3.228404 4.064950 1.088530 39 H 5.033833 2.472007 3.157486 3.320708 1.088359 40 H 7.648452 7.431073 9.200374 7.757646 7.226826 41 H 7.155587 7.184325 8.902348 7.774795 6.554798 42 H 7.869402 6.991075 8.834773 7.145923 6.506580 16 17 18 19 20 16 C 0.000000 17 H 4.555182 0.000000 18 H 2.621303 2.415931 0.000000 19 H 2.586847 4.839837 4.114561 0.000000 20 H 4.536292 4.272903 4.839835 2.418491 0.000000 21 H 6.204431 2.994926 4.967670 5.179651 3.346421 22 H 7.897455 6.589454 7.895593 5.673492 3.478738 23 H 6.449071 5.953013 6.827671 4.069740 2.054359 24 H 6.522149 5.348279 6.472576 4.536093 2.544233 25 H 9.308035 6.798751 8.674296 7.387460 4.972900 26 H 8.813457 5.743693 7.805242 7.254779 4.935977 27 H 9.218492 6.046419 8.166708 7.647435 5.290631 28 H 7.993548 6.513325 7.856263 5.939683 3.862032 29 H 7.628302 5.466542 7.016504 6.039429 4.071785 30 H 6.377088 5.274497 6.313331 4.514827 2.748368 31 H 9.137963 5.035456 7.305452 8.485478 6.682113 32 H 8.805068 5.252619 7.410295 7.694680 5.656343 33 H 9.131807 5.112562 7.482089 8.166061 6.100191 34 H 8.080299 3.535493 5.778765 8.077092 6.748606 35 H 7.569515 3.178640 5.481199 7.334947 5.896421 36 H 6.530076 2.033572 4.160153 6.798623 5.843948 37 H 5.490680 2.498212 3.786231 5.533188 4.807181 38 H 6.571157 3.820291 5.299462 5.969486 4.730823 39 H 7.239116 3.729542 5.400977 7.132499 6.032504 40 H 1.079183 5.187189 3.360504 2.620311 4.726200 41 H 1.079227 5.180049 3.347209 2.627758 4.730133 42 H 1.077619 4.520195 2.228895 3.625021 5.379229 21 22 23 24 25 21 H 0.000000 22 H 4.008095 0.000000 23 H 4.029964 1.739658 0.000000 24 H 2.996937 1.745470 1.761505 0.000000 25 H 4.046597 2.524684 3.837745 3.619887 0.000000 26 H 2.870404 3.197523 4.336253 3.453335 1.747879 27 H 3.652181 3.898282 4.790509 4.500153 1.744925 28 H 4.831444 3.430485 3.224354 4.309027 3.263457 29 H 4.281574 4.478018 4.214197 4.889850 3.779896 30 H 4.309794 4.014028 3.109803 4.189789 4.375388 31 H 4.432659 6.960163 7.237002 6.867276 5.323337 32 H 3.988109 5.584603 5.895085 5.794086 3.907536 33 H 3.502034 5.692779 6.290332 5.683131 3.922497 34 H 3.975258 7.687786 7.772148 6.957206 6.684640 35 H 2.742595 6.551667 6.757314 5.657600 5.836582 36 H 3.395437 7.373104 7.171435 6.306658 6.958767 37 H 4.189926 7.124952 6.402904 6.380766 6.894414 38 H 4.319850 6.477111 5.902755 6.164901 5.916063 39 H 4.790445 7.695581 7.292524 7.225750 6.869482 40 H 6.509764 7.903840 6.465234 6.460464 9.536529 41 H 6.778892 8.168458 6.606327 6.952239 9.588768 42 H 6.594674 8.712362 7.345391 7.280917 9.966972 26 27 28 29 30 26 H 0.000000 27 H 1.755625 0.000000 28 H 4.351395 3.508870 0.000000 29 H 4.297849 3.162541 1.751306 0.000000 30 H 4.920731 4.315283 1.752773 1.753351 0.000000 31 H 4.555638 3.621202 5.715483 4.224242 5.609977 32 H 3.612036 2.276491 4.039997 2.679209 4.218355 33 H 2.925282 2.303744 5.193124 4.113511 5.380763 34 H 5.341672 5.296775 7.328271 5.939588 6.742854 35 H 4.283603 4.786481 6.942573 5.882258 6.435584 36 H 5.604685 5.874540 7.330718 6.086262 6.432150 37 H 6.259556 5.832919 5.762314 4.307390 4.451092 38 H 5.639820 4.790440 4.455317 2.822788 3.408878 39 H 6.232839 5.474142 6.009603 4.316974 5.093245 40 H 9.047165 9.616308 8.397408 8.213681 6.877145 41 H 9.263181 9.508574 7.917364 7.591891 6.249720 42 H 9.333181 9.734308 8.753907 8.217554 7.111709 31 32 33 34 35 31 H 0.000000 32 H 1.747245 0.000000 33 H 1.748628 1.760349 0.000000 34 H 2.799433 4.069507 3.233215 0.000000 35 H 3.626975 4.325463 3.160975 1.748045 0.000000 36 H 4.089018 4.904598 4.266529 1.742961 1.752948 37 H 4.142391 4.293924 4.909370 3.825259 4.371715 38 H 3.456628 3.093763 4.254833 4.363631 4.906838 39 H 2.887829 3.467751 4.160941 3.249955 4.339663 40 H 9.828147 9.430623 9.658759 8.716040 8.019328 41 H 9.444326 9.013472 9.534046 8.636219 8.249403 42 H 9.289220 9.153875 9.402275 7.979945 7.585017 36 37 38 39 40 36 H 0.000000 37 H 3.273853 0.000000 38 H 4.360525 1.752998 0.000000 39 H 3.554718 1.750247 1.749515 0.000000 40 H 7.124619 6.386813 7.410064 8.122108 0.000000 41 H 7.182963 5.659954 6.587826 7.396891 1.775186 42 H 6.371144 5.526635 6.824933 7.248184 1.762996 41 42 41 H 0.000000 42 H 1.763390 0.000000 Interatomic angles: C1-C2-N3=121.4606 C2-N3-C4=119.2062 N3-C4-C5=121.5424 C2-C1-C6=121.4397 C1-C6-C7=122.102 C6-C7-Si8=117.5565 C7-Si8-C9=111.2717 C7-Si8-C10=109.6784 C9-Si8-C10=104.1701 C7-Si8-C11=109.7479 C9-Si8-C11=110.1805 C10-Si8-C11=111.6975 C6-C7-Si12=112.324 Si8-C7-Si12=116.7419 C7-Si12-C13=113.7377 C7-Si12-C14=109.5624 C13-Si12-C14=105.6432 C7-Si12-C15=109.3972 C13-Si12-C15=106.6195 C14-Si12-C15=111.8562 C2-N3-C16=121.1726 C4-N3-C16=119.6207 C2-C1-H17=117.5275 C6-C1-H17=121.0163 C1-C2-H18=121.5752 N3-C2-H18=116.9638 N3-C4-H19=116.7399 C5-C4-H19=121.7172 C4-C5-H20=117.5655 C6-C7-H21=103.9454 Si8-C7-H21=101.9089 Si12-C7-H21=101.231 Si8-C9-H22=108.1274 Si8-C9-H23=114.3545 H22-C9-H23=106.2425 Si8-C9-H24=112.7982 H22-C9-H24=106.6956 H23-C9-H24=108.1527 Si8-C10-H25=107.9707 Si8-C10-H26=111.9204 H25-C10-H26=106.7903 Si8-C10-H27=114.6752 H25-C10-H27=107.0827 H26-C10-H27=108.013 Si8-C11-H28=110.4953 Si8-C11-H29=111.8235 H28-C11-H29=107.2188 Si8-C11-H30=112.3863 H28-C11-H30=107.2886 H29-C11-H30=107.3688 Si12-C13-H31=107.0267 Si12-C13-H32=113.7332 H31-C13-H32=106.9345 Si12-C13-H33=113.2666 H31-C13-H33=107.06 H32-C13-H33=108.4158 Si12-C14-H34=108.5489 Si12-C14-H35=111.1566 H34-C14-H35=106.8147 Si12-C14-H36=115.8748 H34-C14-H36=106.562 H35-C14-H36=107.4331 Si12-C15-H37=114.8043 Si12-C15-H38=110.45 H37-C15-H38=107.5272 Si12-C15-H39=109.4687 H37-C15-H39=107.2944 H38-C15-H39=106.9653 N3-C16-H40=108.988 N3-C16-H41=109.0153 H40-C16-H41=110.6617 N3-C16-H42=108.8035 H40-C16-H42=109.653 H41-C16-H42=109.6861 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.700334 1.101098 -0.473448 2 6 0 3.052898 1.061103 -0.298630 3 7 0 3.685585 -0.081068 0.011918 4 6 0 2.969971 -1.208872 0.154645 5 6 0 1.616380 -1.221451 -0.014802 6 6 0 0.912129 -0.055716 -0.357757 7 6 0 -0.611140 -0.022036 -0.515789 8 14 0 -1.599790 -1.621551 -0.032852 9 6 0 -0.856903 -3.166017 -0.855103 10 6 0 -3.345433 -1.522619 -0.730477 11 6 0 -1.608668 -1.822928 1.838334 12 14 0 -1.379384 1.691168 0.042444 13 6 0 -3.233834 1.626986 0.342325 14 6 0 -1.127925 2.973646 -1.325012 15 6 0 -0.588598 2.232667 1.667035 16 6 0 5.168050 -0.116693 0.206289 17 1 0 1.264537 2.038527 -0.725001 18 1 0 3.656157 1.937515 -0.398392 19 1 0 3.512830 -2.094086 0.411092 20 1 0 1.112343 -2.146957 0.121325 21 1 0 -0.764152 0.019290 -1.606296 22 1 0 -1.669942 -3.850363 -1.086529 23 1 0 -0.163563 -3.719094 -0.226297 24 1 0 -0.357869 -2.943909 -1.796085 25 1 0 -3.779294 -2.520171 -0.692511 26 1 0 -3.348768 -1.217748 -1.775759 27 1 0 -4.011466 -0.865815 -0.188562 28 1 0 -2.139701 -2.729337 2.121407 29 1 0 -2.105681 -0.991089 2.332144 30 1 0 -0.604572 -1.893616 2.252415 31 1 0 -3.538154 2.619592 0.672258 32 1 0 -3.526344 0.931263 1.122003 33 1 0 -3.805002 1.399718 -0.551833 34 1 0 -1.754988 3.836918 -1.109668 35 1 0 -1.446932 2.585783 -2.290949 36 1 0 -0.115508 3.348196 -1.443091 37 1 0 0.485893 2.375931 1.624666 38 1 0 -0.791586 1.504379 2.450163 39 1 0 -1.028255 3.175089 1.988081 40 1 0 5.599353 -0.802039 -0.507094 41 1 0 5.382863 -0.432533 1.215660 42 1 0 5.563580 0.872402 0.043470 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5531492 0.3066707 0.2280600 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1419.2803321223 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65728922 A.U. after 16 cycles Convg = 0.5725D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000321700 0.008045284 -0.000276157 2 6 -0.000073910 0.000055737 -0.000002786 3 7 0.000180436 0.000092292 -0.000003321 4 6 -0.000014488 0.000027340 -0.000048928 5 6 -0.000023273 0.000059918 -0.000140266 6 6 0.002667073 -0.014355875 0.000315349 7 6 -0.004828849 0.010984158 -0.000086567 8 14 0.000092883 -0.000086403 -0.000160058 9 6 -0.000067028 -0.000101280 0.000140583 10 6 -0.000051538 0.000003237 -0.000054562 11 6 0.000057832 0.000042512 0.000046474 12 14 0.002741226 -0.004522914 0.000110806 13 6 -0.000023247 -0.000040909 0.000015626 14 6 0.000069166 -0.000125020 0.000131033 15 6 -0.000020889 -0.000000340 -0.000127128 16 6 -0.000155324 -0.000022991 0.000000376 17 1 -0.000091225 -0.000146108 -0.000163947 18 1 -0.000009758 -0.000021086 0.000029246 19 1 -0.000010123 0.000007152 -0.000022099 20 1 0.000074770 0.000027159 -0.000066615 21 1 -0.000012020 0.000008756 0.000026865 22 1 0.000032311 -0.000090911 0.000159538 23 1 0.000080976 -0.000025080 -0.000053712 24 1 -0.000124378 0.000029934 0.000188883 25 1 -0.000047644 0.000041631 0.000023402 26 1 -0.000092904 -0.000036707 -0.000029144 27 1 0.000065475 -0.000029136 -0.000010868 28 1 -0.000001341 0.000006092 -0.000010724 29 1 -0.000034410 -0.000000327 -0.000000504 30 1 0.000016510 0.000039801 0.000010237 31 1 0.000019724 0.000010624 -0.000026454 32 1 -0.000022479 -0.000028716 0.000018341 33 1 0.000036411 0.000032571 0.000008825 34 1 -0.000016421 -0.000059922 0.000074990 35 1 0.000031510 -0.000034908 -0.000083897 36 1 -0.000033578 0.000102927 -0.000058634 37 1 -0.000096804 -0.000075152 0.000060055 38 1 -0.000007458 0.000074522 0.000105976 39 1 -0.000032266 0.000130346 -0.000036287 40 1 0.000023260 -0.000028691 0.000008915 41 1 0.000041310 0.000018429 0.000013839 42 1 -0.000017820 -0.000007945 -0.000026705 ------------------------------------------------------------------- Cartesian Forces: Max 0.014355875 RMS 0.001891308 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000258( 1) 3 N 2 -0.000064( 2) 1 -0.000950( 42) 4 C 3 0.000159( 3) 2 -0.000552( 43) 1 0.000511( 82) 0 5 C 4 0.000209( 4) 3 0.000055( 44) 2 0.000186( 83) 0 6 C 1 -0.000153( 5) 2 -0.000828( 45) 3 0.001011( 84) 0 7 C 6 -0.000556( 6) 1 -0.000521( 46) 2 0.000847( 85) 0 8 Si 7 -0.000148( 7) 6 -0.001387( 47) 1 0.000213( 86) 0 9 C 8 -0.000017( 8) 7 -0.001047( 48) 6 0.001622( 87) 0 10 C 8 0.000073( 9) 7 -0.000368( 49) 6 -0.000437( 88) 0 11 C 8 -0.000066( 10) 7 0.000059( 50) 6 -0.000335( 89) 0 12 Si 7 0.000119( 11) 6 -0.000152( 51) 1 -0.017402( 90) 0 13 C 12 -0.000007( 12) 7 -0.000088( 52) 6 0.000168( 91) 0 14 C 12 -0.000108( 13) 7 0.000158( 53) 6 0.000136( 92) 0 15 C 12 -0.000086( 14) 7 0.000668( 54) 6 0.000604( 93) 0 16 C 3 -0.000003( 15) 2 -0.000348( 55) 1 0.000121( 94) 0 17 H 1 0.000156( 16) 2 0.000209( 56) 3 -0.000262( 95) 0 18 H 2 0.000024( 17) 1 0.000040( 57) 6 0.000036( 96) 0 19 H 4 -0.000021( 18) 3 0.000026( 58) 2 -0.000013( 97) 0 20 H 5 0.000096( 19) 4 0.000057( 59) 3 -0.000049( 98) 0 21 H 7 0.000004( 20) 6 -0.000060( 60) 1 -0.000019( 99) 0 22 H 9 -0.000122( 21) 8 0.000129( 61) 7 -0.000247( 100) 0 23 H 9 0.000018( 22) 8 0.000031( 62) 7 0.000183( 101) 0 24 H 9 0.000138( 23) 8 -0.000119( 63) 7 0.000326( 102) 0 25 H 10 -0.000048( 24) 8 0.000012( 64) 7 -0.000091( 103) 0 26 H 10 0.000014( 25) 8 0.000046( 65) 7 -0.000192( 104) 0 27 H 10 -0.000004( 26) 8 0.000001( 66) 7 -0.000134( 105) 0 28 H 11 0.000002( 27) 8 -0.000018( 67) 7 -0.000016( 106) 0 29 H 11 0.000022( 28) 8 -0.000040( 68) 7 -0.000033( 107) 0 30 H 11 0.000002( 29) 8 -0.000071( 69) 7 -0.000052( 108) 0 31 H 13 -0.000015( 30) 12 0.000063( 70) 7 0.000016( 109) 0 32 H 13 -0.000003( 31) 12 -0.000025( 71) 7 0.000073( 110) 0 33 H 13 0.000023( 32) 12 -0.000049( 72) 7 0.000070( 111) 0 34 H 14 -0.000006( 33) 12 -0.000040( 73) 7 0.000186( 112) 0 35 H 14 0.000008( 34) 12 -0.000111( 74) 7 0.000152( 113) 0 36 H 14 -0.000024( 35) 12 0.000220( 75) 7 0.000102( 114) 0 37 H 15 0.000067( 36) 12 0.000180( 76) 7 0.000149( 115) 0 38 H 15 -0.000058( 37) 12 0.000029( 77) 7 0.000222( 116) 0 39 H 15 -0.000027( 38) 12 -0.000252( 78) 7 -0.000117( 117) 0 40 H 16 -0.000009( 39) 3 0.000026( 79) 2 -0.000067( 118) 0 41 H 16 0.000008( 40) 3 0.000024( 80) 2 0.000087( 119) 0 42 H 16 0.000008( 41) 3 -0.000063( 81) 2 0.000016( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.017401946 RMS 0.001621775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 14 out of a maximum of 130 on scan point 18 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 10 11 13 12 14 Trust test= 5.39D-01 RLast= 2.79D-01 DXMaxT set to 1.73D-01 Eigenvalues --- 0.00107 0.00251 0.00465 0.00543 0.00672 Eigenvalues --- 0.00874 0.01355 0.02474 0.03630 0.04167 Eigenvalues --- 0.04805 0.07336 0.07734 0.07785 0.07863 Eigenvalues --- 0.08073 0.08235 0.08254 0.08328 0.08528 Eigenvalues --- 0.09072 0.09239 0.09373 0.09486 0.09597 Eigenvalues --- 0.10531 0.11047 0.13011 0.13500 0.15869 Eigenvalues --- 0.17158 0.17780 0.17879 0.18323 0.18736 Eigenvalues --- 0.18832 0.19526 0.19727 0.19927 0.20183 Eigenvalues --- 0.20622 0.21032 0.21760 0.22051 0.22761 Eigenvalues --- 0.23255 0.24458 0.26570 0.28343 0.29225 Eigenvalues --- 0.29948 0.30200 0.30282 0.30683 0.31175 Eigenvalues --- 0.31602 0.31715 0.31911 0.32373 0.32595 Eigenvalues --- 0.33087 0.33183 0.33336 0.33695 0.33897 Eigenvalues --- 0.34067 0.34206 0.34475 0.35112 0.35156 Eigenvalues --- 0.35548 0.36045 0.36403 0.36815 0.37617 Eigenvalues --- 0.38115 0.38352 0.38382 0.38407 0.38446 Eigenvalues --- 0.38479 0.38508 0.38530 0.38593 0.38623 Eigenvalues --- 0.38675 0.38822 0.39036 0.39276 0.39290 Eigenvalues --- 0.39490 0.39813 0.40161 0.40592 0.40730 Eigenvalues --- 0.40836 0.41171 0.41250 0.41312 0.41611 Eigenvalues --- 0.42977 0.43885 0.45775 0.47260 0.49074 Eigenvalues --- 0.50291 0.51719 0.52215 0.55646 0.56558 Eigenvalues --- 0.61499 0.65590 0.68407 0.76513 0.83516 Eigenvalues --- 1.00200 2.14750 3.48421 24.157041000.00000 RFO step: Lambda=-7.04407632D-05. Quartic linear search produced a step of 0.06748. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57834 -0.00026 -0.00001 -0.00016 -0.00017 2.57817 r2 2.53624 -0.00006 0.00001 0.00014 0.00014 2.53639 r3 2.53844 0.00016 -0.00002 0.00011 0.00010 2.53854 r4 2.57799 0.00021 0.00001 0.00004 0.00004 2.57803 r5 2.65429 -0.00015 0.00002 -0.00006 -0.00003 2.65426 r6 2.89471 -0.00056 0.00007 -0.00079 -0.00073 2.89398 r7 3.66875 -0.00015 -0.00009 0.00093 0.00084 3.66958 r8 3.59215 -0.00002 -0.00006 0.00115 0.00109 3.59324 r9 3.55737 0.00007 -0.00008 0.00029 0.00021 3.55758 r10 3.55649 -0.00007 0.00002 0.00004 0.00005 3.55654 r11 3.70159 0.00012 -0.00005 -0.00035 -0.00040 3.70119 r12 3.55200 -0.00001 0.00002 0.00025 0.00027 3.55227 r13 3.57449 -0.00011 -0.00006 -0.00131 -0.00136 3.57313 r14 3.56446 -0.00009 -0.00001 -0.00011 -0.00011 3.56434 r15 2.82623 0.00000 0.00000 -0.00003 -0.00003 2.82620 r16 2.01056 0.00016 0.00001 0.00021 0.00022 2.01078 r17 2.01942 0.00002 0.00000 0.00002 0.00001 2.01943 r18 2.02127 -0.00002 0.00000 -0.00001 -0.00001 2.02126 r19 2.00805 0.00010 -0.00002 0.00019 0.00016 2.00821 r20 2.08241 0.00000 0.00003 -0.00021 -0.00017 2.08224 r21 2.05531 -0.00012 0.00002 -0.00046 -0.00043 2.05487 r22 2.05452 0.00002 0.00002 0.00027 0.00029 2.05481 r23 2.05608 0.00014 -0.00003 0.00020 0.00017 2.05626 r24 2.05693 -0.00005 0.00004 -0.00020 -0.00015 2.05678 r25 2.05761 0.00001 0.00002 -0.00005 -0.00003 2.05758 r26 2.04288 0.00000 -0.00005 0.00019 0.00014 2.04302 r27 2.05599 0.00000 0.00001 -0.00004 -0.00003 2.05595 r28 2.05522 0.00002 0.00000 0.00000 0.00000 2.05522 r29 2.05682 0.00000 0.00000 0.00012 0.00012 2.05694 r30 2.05862 -0.00001 -0.00001 -0.00008 -0.00008 2.05853 r31 2.05058 0.00000 0.00001 -0.00005 -0.00003 2.05055 r32 2.05051 0.00002 0.00000 0.00003 0.00003 2.05054 r33 2.05696 -0.00001 0.00000 0.00014 0.00014 2.05710 r34 2.05732 0.00001 0.00001 0.00011 0.00012 2.05744 r35 2.05209 -0.00002 0.00000 -0.00025 -0.00026 2.05183 r36 2.05003 0.00007 -0.00003 0.00038 0.00035 2.05038 r37 2.05702 -0.00006 0.00005 -0.00027 -0.00022 2.05680 r38 2.05670 -0.00003 -0.00002 0.00000 -0.00002 2.05669 r39 2.03936 -0.00001 -0.00001 -0.00012 -0.00014 2.03922 r40 2.03944 0.00001 0.00002 0.00011 0.00013 2.03957 r41 2.03641 0.00001 0.00000 0.00003 0.00003 2.03644 a1 2.11989 -0.00095 -0.00002 -0.00028 -0.00029 2.11959 a2 2.08054 -0.00055 0.00000 0.00012 0.00012 2.08066 a3 2.12132 0.00005 0.00002 0.00026 0.00028 2.12159 a4 2.11952 -0.00083 0.00002 0.00001 0.00003 2.11955 a5 2.13108 -0.00052 -0.00017 -0.00246 -0.00263 2.12845 a6 2.05175 -0.00139 -0.00020 -0.00135 -0.00155 2.05020 a7 1.94206 -0.00105 -0.00007 -0.00138 -0.00145 1.94061 a8 1.91425 -0.00037 0.00029 0.00010 0.00039 1.91464 a9 1.91546 0.00006 0.00012 -0.00249 -0.00236 1.91310 a10 1.96042 -0.00015 0.00035 -0.00026 0.00010 1.96052 a11 1.98510 -0.00009 -0.00020 -0.00101 -0.00121 1.98389 a12 1.91222 0.00016 0.00013 0.00112 0.00125 1.91348 a13 1.90934 0.00067 -0.00014 0.00022 0.00008 1.90942 a14 2.11486 -0.00035 0.00004 -0.00032 -0.00029 2.11457 a15 2.05124 0.00021 -0.00001 0.00071 0.00070 2.05194 a16 2.12189 0.00004 0.00002 0.00019 0.00022 2.12210 a17 2.03750 0.00003 -0.00001 -0.00008 -0.00009 2.03740 a18 2.05191 0.00006 -0.00003 -0.00007 -0.00010 2.05181 a19 1.81419 -0.00006 -0.00017 0.00076 0.00059 1.81478 a20 1.88718 0.00013 0.00000 0.00193 0.00193 1.88911 a21 1.99586 0.00003 -0.00012 -0.00416 -0.00428 1.99158 a22 1.96870 -0.00012 0.00001 0.00235 0.00236 1.97106 a23 1.88444 0.00001 -0.00018 0.00054 0.00036 1.88480 a24 1.95338 0.00005 -0.00024 0.00115 0.00090 1.95428 a25 2.00146 0.00000 0.00035 -0.00164 -0.00129 2.00017 a26 1.92851 -0.00002 -0.00008 0.00114 0.00106 1.92957 a27 1.95169 -0.00004 -0.00005 0.00085 0.00079 1.95248 a28 1.96151 -0.00007 0.00017 -0.00218 -0.00202 1.95950 a29 1.86797 0.00006 0.00002 0.00050 0.00052 1.86849 a30 1.98502 -0.00003 0.00007 -0.00008 0.00000 1.98501 a31 1.97688 -0.00005 -0.00009 -0.00017 -0.00026 1.97661 a32 1.89454 -0.00004 0.00013 -0.00117 -0.00105 1.89349 a33 1.94005 -0.00011 -0.00012 -0.00254 -0.00266 1.93739 a34 2.02240 0.00022 0.00001 0.00347 0.00347 2.02587 a35 2.00371 0.00018 0.00017 0.00030 0.00047 2.00418 a36 1.92772 0.00003 -0.00002 0.00113 0.00111 1.92883 a37 1.91059 -0.00025 -0.00013 -0.00136 -0.00149 1.90910 a38 1.90220 0.00003 -0.00002 -0.00020 -0.00022 1.90197 a39 1.90268 0.00002 0.00002 0.00015 0.00017 1.90284 a40 1.89898 -0.00006 0.00000 0.00008 0.00008 1.89906 d1 -0.00104 0.00051 -0.00003 -0.00004 -0.00007 -0.00111 d2 0.00542 0.00019 0.00009 -0.00091 -0.00081 0.00461 d3 -0.01847 0.00101 -0.00004 0.00097 0.00093 -0.01754 d4 3.11394 0.00085 -0.00014 0.00369 0.00355 3.11749 d6 5.40841 0.00162 -0.00006 0.01043 0.01037 5.41878 d7 3.40613 -0.00044 0.00024 0.00402 0.00426 3.41039 d8 1.25828 -0.00033 0.00020 0.00387 0.00407 1.26235 d10 3.43345 0.00017 0.00102 -0.00009 0.00092 3.43437 d11 1.37463 0.00014 0.00101 0.00085 0.00186 1.37649 d12 5.51185 0.00060 0.00060 -0.00003 0.00057 5.51242 d13 3.14496 0.00012 0.00046 0.00390 0.00435 3.14932 d14 3.14877 -0.00026 -0.00002 0.00035 0.00033 3.14910 d15 3.12779 0.00004 -0.00008 0.00107 0.00099 3.12879 d16 3.15111 -0.00001 0.00012 -0.00158 -0.00145 3.14965 d17 3.15028 -0.00005 0.00006 -0.00204 -0.00197 3.14831 d18 7.65495 -0.00002 -0.00048 0.00572 0.00524 7.66019 d19 3.73689 -0.00025 0.00010 0.01686 0.01696 3.75386 d20 1.67539 0.00018 0.00002 0.01942 0.01944 1.69483 d21 5.79191 0.00033 0.00009 0.02047 0.02055 5.81246 d22 2.86999 -0.00009 0.00350 -0.02116 -0.01766 2.85233 d23 0.82359 -0.00019 0.00380 -0.02260 -0.01880 0.80479 d24 4.95157 -0.00013 0.00362 -0.02188 -0.01825 4.93332 d25 3.16524 -0.00002 -0.00160 0.00445 0.00285 3.16809 d26 1.08223 -0.00003 -0.00146 0.00279 0.00133 1.08356 d27 5.25627 -0.00005 -0.00156 0.00396 0.00241 5.25868 d28 3.11357 0.00002 -0.00157 0.00927 0.00770 3.12127 d29 1.05641 0.00007 -0.00166 0.00932 0.00766 1.06407 d30 5.16875 0.00007 -0.00164 0.00951 0.00786 5.17661 d31 2.90990 0.00019 0.00060 0.04142 0.04202 2.95192 d32 0.86444 0.00015 0.00060 0.04359 0.04419 0.90863 d33 5.00074 0.00010 0.00079 0.04341 0.04420 5.04495 d34 1.05351 0.00015 0.00812 0.02796 0.03608 1.08959 d35 -1.07166 0.00022 0.00795 0.02683 0.03478 -1.03688 d36 3.16034 -0.00012 0.00806 0.02623 0.03430 3.19464 d37 -2.09861 -0.00007 -0.00571 -0.03729 -0.04300 -2.14161 d38 2.07478 0.00009 -0.00574 -0.03706 -0.04280 2.03198 d39 -0.01240 0.00002 -0.00588 -0.03818 -0.04405 -0.05646 d5 9.60412 0.00021 -0.00091 0.00952 0.00861 9.61273 d9 5.75959 -0.01740 0.00000 0.00000 0.00000 5.75959 Item Value Threshold Converged? Maximum Force 0.001622 0.002500 YES RMS Force 0.000328 0.001667 YES Maximum Displacement 0.044202 0.010000 NO RMS Displacement 0.012124 0.006667 NO Predicted change in Energy=-3.448485D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.364310( 1) 3 3 N 2 1.342198( 2) 1 121.444( 42) 4 4 C 3 1.343337( 3) 2 119.213( 43) 1 -0.064( 82) 0 5 5 C 4 1.364237( 4) 3 121.558( 44) 2 0.264( 83) 0 6 6 C 1 1.404573( 5) 2 121.441( 45) 3 -1.005( 84) 0 7 7 C 6 1.531430( 6) 1 121.951( 46) 2 178.619( 85) 0 8 8 Si 7 1.941861( 7) 6 117.468( 47) 1 550.769( 86) 0 9 9 C 8 1.901458( 8) 7 111.189( 48) 6 310.473( 87) 0 10 10 C 8 1.882590( 9) 7 109.701( 49) 6 195.401( 88) 0 11 11 C 8 1.882041( 10) 7 109.613( 50) 6 72.327( 89) 0 12 12 Si 7 1.958586( 11) 6 112.330( 51) 1 330.000( 90) 0 13 13 C 12 1.879778( 12) 7 113.668( 52) 6 196.775( 91) 0 14 14 C 12 1.890816( 13) 7 109.634( 53) 6 78.867( 92) 0 15 15 C 12 1.886169( 14) 7 109.402( 54) 6 315.839( 93) 0 16 16 C 3 1.495560( 15) 2 121.156( 55) 1 180.443( 94) 0 17 17 H 1 1.064059( 16) 2 117.567( 56) 3 180.430( 95) 0 18 18 H 2 1.068637( 17) 1 121.588( 57) 6 179.266( 96) 0 19 19 H 4 1.069607( 18) 3 116.735( 58) 2 180.462( 97) 0 20 20 H 5 1.062699( 19) 4 117.560( 59) 3 180.385( 98) 0 21 21 H 7 1.101873( 20) 6 103.979( 60) 1 438.897( 99) 0 22 22 H 9 1.087393( 21) 8 108.238( 61) 7 215.080(100) 0 23 23 H 9 1.087356( 22) 8 114.109( 62) 7 97.107(101) 0 24 24 H 9 1.088123( 23) 8 112.934( 63) 7 333.029(102) 0 25 25 H 10 1.088399( 24) 8 107.991( 64) 7 163.427(103) 0 26 26 H 10 1.088822( 25) 8 111.972( 65) 7 46.111(104) 0 27 27 H 10 1.081121( 26) 8 114.601( 66) 7 282.658(105) 0 28 28 H 11 1.087964( 27) 8 110.556( 67) 7 181.518(106) 0 29 29 H 11 1.087577( 28) 8 111.869( 68) 7 62.083(107) 0 30 30 H 11 1.088488( 29) 8 112.271( 69) 7 301.300(108) 0 31 31 H 13 1.089329( 30) 12 107.057( 70) 7 178.836(109) 0 32 32 H 13 1.085104( 31) 12 113.733( 71) 7 60.967(110) 0 33 33 H 13 1.085100( 32) 12 113.252( 72) 7 296.598(111) 0 34 34 H 14 1.088569( 33) 12 108.489( 73) 7 169.133(112) 0 35 35 H 14 1.088751( 34) 12 111.004( 74) 7 52.061(113) 0 36 36 H 14 1.085783( 35) 12 116.074( 75) 7 289.054(114) 0 37 37 H 15 1.085013( 36) 12 114.831( 76) 7 62.429(115) 0 38 38 H 15 1.088414( 37) 12 110.514( 77) 7 -59.409(116) 0 39 39 H 15 1.088351( 38) 12 109.383( 78) 7 183.039(117) 0 40 40 H 16 1.079109( 39) 3 108.975( 79) 2 -122.705(118) 0 41 41 H 16 1.079294( 40) 3 109.025( 80) 2 116.424(119) 0 42 42 H 16 1.077636( 41) 3 108.808( 81) 2 -3.235(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.364310 3 7 0 1.145100 0.000000 2.064482 4 6 0 2.316084 -0.001300 1.406190 5 6 0 2.368818 0.002740 0.042979 6 6 0 1.198161 0.021017 -0.732661 7 6 0 1.212533 -0.010053 -2.263708 8 14 0 2.922401 -0.298676 -3.137706 9 6 0 4.254135 0.868245 -2.444653 10 6 0 2.791101 0.164717 -4.957644 11 6 0 3.453811 -2.089740 -2.910173 12 14 0 -0.321427 -0.977931 -3.002786 13 6 0 -0.104177 -1.474928 -4.802609 14 6 0 -1.851933 0.131643 -2.962969 15 6 0 -0.583928 -2.572517 -2.030148 16 6 0 1.137614 -0.009887 3.559990 17 1 0 -0.943226 0.007077 -0.492437 18 1 0 -0.910298 -0.004309 1.924064 19 1 0 3.203623 -0.008948 2.003079 20 1 0 3.329189 -0.004916 -0.411948 21 1 0 0.977635 1.026836 -2.553203 22 1 0 4.919827 1.146283 -3.258270 23 1 0 4.882376 0.420061 -1.678631 24 1 0 3.841900 1.793394 -2.046942 25 1 0 3.800200 0.280203 -5.348790 26 1 0 2.287195 1.119419 -5.099617 27 1 0 2.293628 -0.570647 -5.574558 28 1 0 4.423903 -2.261951 -3.371615 29 1 0 2.751476 -2.782059 -3.368697 30 1 0 3.541551 -2.363823 -1.860417 31 1 0 -1.001726 -2.018865 -5.094459 32 1 0 0.737031 -2.138605 -4.973932 33 1 0 -0.013783 -0.626734 -5.473308 34 1 0 -2.638046 -0.343463 -3.547163 35 1 0 -1.649025 1.093353 -3.431285 36 1 0 -2.271959 0.330304 -1.981625 37 1 0 -0.822289 -2.432284 -0.980971 38 1 0 0.302208 -3.202231 -2.083721 39 1 0 -1.402122 -3.136109 -2.474479 40 1 0 1.683761 0.848659 3.919292 41 1 0 1.593590 -0.924110 3.908069 42 1 0 0.117195 0.041306 3.902659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364310 0.000000 3 N 2.360792 1.342198 0.000000 4 C 2.709542 2.316463 1.343337 0.000000 5 C 2.369210 2.712420 2.363042 1.364237 0.000000 6 C 1.404573 2.415227 2.797725 2.413491 1.404418 7 C 2.568017 3.825292 4.328727 3.832239 2.580303 8 Si 4.298236 5.375666 5.505521 4.593806 3.242540 9 C 4.982755 5.775787 5.545470 4.397857 3.239109 10 C 5.691714 6.912632 7.214340 6.383697 5.021034 11 C 4.976437 5.879373 5.868930 4.928184 3.778463 12 Si 3.174333 4.486780 5.365096 5.229660 4.180409 13 C 5.025069 6.341700 7.133936 6.824840 5.637280 14 C 3.496594 4.708750 5.854468 6.039834 5.183346 15 C 3.328711 4.298972 5.135501 5.179734 4.432664 16 C 3.737351 2.472908 1.495560 2.455142 3.726311 17 H 1.064059 2.082603 3.301362 3.771997 3.355045 18 H 2.128540 1.068637 2.060194 3.267682 3.780362 19 H 3.778307 3.266696 2.059457 1.069607 2.130499 20 H 3.354583 3.773409 3.301965 2.081351 1.062699 21 H 2.920447 4.166182 4.733440 4.304104 3.118385 22 H 6.011238 6.847401 6.625270 5.463846 4.325919 23 H 5.179946 5.768322 5.306088 4.034789 3.075072 24 H 4.708124 5.441792 5.233813 4.180091 3.121567 25 H 6.567312 7.719180 7.879382 6.921820 5.585428 26 H 5.700040 6.947425 7.340421 6.601695 5.263072 27 H 6.054921 7.330365 7.745946 7.003963 5.647224 28 H 6.004592 6.864133 6.739296 5.690419 4.583846 29 H 5.163196 6.140996 6.311872 5.542719 4.420527 30 H 4.646654 5.341265 5.170635 4.213551 3.255585 31 H 5.570708 6.840685 7.741777 7.572112 6.468440 32 H 5.464142 6.729796 7.367457 6.911399 5.693635 33 H 5.509092 6.866295 7.652064 7.290195 6.041725 34 H 4.433917 5.585680 6.776483 7.014000 6.170710 35 H 3.960861 5.187719 6.261470 6.349923 5.422454 36 H 3.032777 4.057854 5.306258 5.712914 5.073769 37 H 2.748539 3.477428 4.365937 4.632236 4.142581 38 H 3.832428 4.715350 5.307762 5.145983 4.366414 39 H 4.233695 5.151449 6.076651 6.221871 5.514522 40 H 4.349267 3.175407 2.109668 2.727260 4.026250 41 H 4.320476 3.140735 2.110435 2.762784 4.049562 42 H 3.904637 2.541389 2.106464 3.327054 4.468605 6 7 8 9 10 6 C 0.000000 7 C 1.531430 0.000000 8 Si 2.976482 1.941861 0.000000 9 C 3.603843 3.171039 1.901458 0.000000 10 C 4.517586 3.127253 1.882590 2.991746 0.000000 11 C 3.779525 3.125114 1.882041 3.099500 3.116713 12 Si 2.908696 1.958586 3.316928 4.965446 3.849019 13 C 4.527517 3.213347 3.649061 5.481360 3.330932 14 C 3.780156 3.146426 4.796871 6.172139 5.053473 15 C 3.403782 3.138159 4.323352 5.951261 5.239609 16 C 4.293190 5.824181 6.937435 6.821991 8.678398 17 H 2.154865 2.790160 4.694039 5.618303 5.823068 18 H 3.391818 4.695091 6.355923 6.820441 7.815806 19 H 3.392204 4.708493 5.156617 4.653532 6.975098 20 H 2.155182 2.812343 2.771558 2.397879 4.580575 21 H 2.091572 1.101873 2.425023 3.282132 3.132609 22 H 4.636347 4.008777 2.468229 1.087393 2.895310 23 H 3.824596 3.740997 2.546956 1.087356 3.897507 24 H 3.443546 3.195775 2.532193 1.088123 3.496992 25 H 5.305320 4.037077 2.448371 2.997643 1.088399 26 H 4.632794 3.236199 2.502713 3.313726 1.088822 27 H 4.999408 3.527713 2.531317 3.963622 1.081121 28 H 4.751993 4.075708 2.482675 3.268976 3.327199 29 H 4.149543 3.357582 2.499952 4.054202 3.348106 30 H 3.528565 3.335746 2.505922 3.360858 4.068108 31 H 5.293949 4.117210 4.710276 6.555986 4.378616 32 H 4.781735 3.478814 3.396013 5.273369 3.086221 33 H 4.935800 3.490799 3.766143 5.442687 2.959675 34 H 4.771871 4.072515 5.575682 7.084203 5.632348 35 H 4.066809 3.281654 4.787678 5.989275 4.786110 36 H 3.700986 3.512421 5.358499 6.564578 5.875260 37 H 3.187877 3.413666 4.819387 6.229441 5.967824 38 H 3.607967 3.324317 4.050546 5.684784 5.078421 39 H 4.445543 4.080818 5.214633 6.930295 5.885973 40 H 4.749892 6.260107 7.256159 6.863454 8.971844 41 H 4.752474 6.250723 7.197212 7.116749 9.012239 42 H 4.759737 6.263106 7.586272 7.621448 9.255808 11 12 13 14 15 11 C 0.000000 12 Si 3.936638 0.000000 13 C 4.076590 1.879778 0.000000 14 C 5.752238 1.890816 3.003331 0.000000 15 C 4.160630 1.886169 3.020166 3.128973 0.000000 16 C 7.180081 6.792344 8.580295 7.176797 6.385955 17 H 5.438384 2.767440 4.634428 2.635297 3.024559 18 H 6.838444 5.056536 6.932581 4.978780 4.726310 19 H 5.341566 6.198676 7.707660 7.088020 6.097896 20 H 3.256248 4.581070 5.764273 5.776710 4.952134 21 H 3.996488 2.430798 3.533973 2.995953 3.958207 22 H 3.569625 5.661122 5.873360 6.853717 6.754929 23 H 3.139521 5.548634 6.181904 6.861751 6.241759 24 H 3.996812 5.091873 5.817831 6.001688 6.216865 25 H 3.418109 4.906572 4.315433 6.136841 6.194511 26 H 4.056275 3.949745 3.540835 4.761654 5.594227 27 H 3.279118 3.690313 2.676397 4.949676 4.985043 28 H 1.087964 4.929798 4.813592 6.729220 5.193684 29 H 1.087577 3.582109 3.452456 5.463117 3.600075 30 H 1.088488 4.260083 4.768434 6.044224 4.134239 31 H 4.962654 2.433402 1.089329 3.144962 3.141829 32 H 3.412093 2.520499 1.085104 3.987572 3.255622 33 H 4.553488 2.514253 1.085100 3.202458 3.995809 34 H 6.369141 2.462848 3.045792 1.088569 3.389604 35 H 6.036768 2.497267 3.295929 1.088751 4.066475 36 H 6.285161 2.561020 3.989498 1.085783 3.358299 37 H 4.703635 2.540421 4.004638 3.400323 1.085013 38 H 3.442856 2.486183 3.246702 4.065478 1.088414 39 H 4.986462 2.470777 3.140760 3.334539 1.088351 40 H 7.642569 7.434539 9.201486 7.770506 7.227911 41 H 7.162928 7.171478 8.891666 7.758699 6.536150 42 H 7.879660 6.994026 8.839098 7.143001 6.520877 16 17 18 19 20 16 C 0.000000 17 H 4.555475 0.000000 18 H 2.621112 2.416752 0.000000 19 H 2.586961 4.839857 4.114682 0.000000 20 H 4.536443 4.273190 4.840475 2.418292 0.000000 21 H 6.202542 2.996060 4.967240 5.175672 3.343545 22 H 7.882292 6.582022 7.884846 5.653468 3.457880 23 H 6.453778 5.959467 6.834806 4.069060 2.048775 24 H 6.480947 5.338993 6.448566 4.478672 2.483947 25 H 9.302681 6.794030 8.669725 7.381699 4.967449 26 H 8.808272 5.735768 7.798642 7.249920 4.931949 27 H 9.224467 6.053011 8.174057 7.652723 5.295751 28 H 7.994913 6.499556 7.848240 5.954195 3.879721 29 H 7.635194 5.450044 7.009836 6.062223 4.097394 30 H 6.379713 5.254119 6.301473 4.537205 2.776257 31 H 9.138504 5.028565 7.302497 8.491158 6.688701 32 H 8.804529 5.245094 7.406164 7.700532 5.664240 33 H 9.127250 5.106335 7.477451 8.162703 6.097498 34 H 8.054720 3.510932 5.747561 8.064873 6.749228 35 H 7.606604 3.211693 5.516370 7.368552 5.924964 36 H 6.515398 2.021802 4.149758 6.780483 5.826587 37 H 5.507227 2.490737 3.787088 5.566424 4.842590 38 H 6.537617 3.792485 5.268701 5.942827 4.709593 39 H 7.255229 3.744155 5.421922 7.144266 6.036863 40 H 1.079109 5.203141 3.381957 2.591784 4.711228 41 H 1.079294 5.164010 3.324420 2.656824 4.745500 42 H 1.077636 4.521342 2.229946 3.624496 5.379115 21 22 23 24 25 21 H 0.000000 22 H 4.006528 0.000000 23 H 4.047228 1.738982 0.000000 24 H 3.007977 1.745850 1.761898 0.000000 25 H 4.042231 2.524665 3.828933 3.632311 0.000000 26 H 2.864915 3.212792 4.350542 3.491443 1.748015 27 H 3.662291 3.899995 4.781355 4.519945 1.744900 28 H 4.833496 3.445990 3.204618 4.305730 3.280362 29 H 4.280096 4.488408 4.201264 4.885778 3.794474 30 H 4.306993 4.021751 3.095297 4.172224 4.384805 31 H 4.433074 6.960930 7.227647 6.876146 5.329999 32 H 3.992222 5.588360 5.881297 5.802421 3.920989 33 H 3.499173 5.691264 6.282334 5.697657 3.922308 34 H 3.992346 7.708713 7.786599 6.986167 6.714598 35 H 2.770342 6.571343 6.795904 5.705849 5.833703 36 H 3.372198 7.349655 7.161310 6.286825 6.943445 37 H 4.204420 7.138916 6.416058 6.383361 6.913959 38 H 4.308320 6.450701 5.853463 6.122666 5.918105 39 H 4.795785 7.675953 7.264615 7.209893 6.855436 40 H 6.513337 7.878966 6.461546 6.414518 9.523644 41 H 6.777436 8.167422 6.620734 6.921118 9.592128 42 H 6.587093 8.692822 7.348551 7.234708 9.960467 26 27 28 29 30 26 H 0.000000 27 H 1.755544 0.000000 28 H 4.357199 3.500220 0.000000 29 H 4.293387 3.156863 1.751437 0.000000 30 H 4.919228 4.309017 1.752895 1.753296 0.000000 31 H 4.545971 3.631417 5.697783 4.200862 5.587431 32 H 3.610198 2.289594 4.021897 2.654958 4.196430 33 H 2.912592 2.310312 5.175336 4.089189 5.358251 34 H 5.367321 5.336980 7.320010 5.918239 6.716724 35 H 4.275258 4.786129 6.938449 5.864055 6.431311 36 H 5.579468 5.879241 7.313442 6.070063 6.408581 37 H 6.264721 5.854543 5.767731 4.312236 4.452102 38 H 5.631382 4.803845 4.419408 2.797610 3.353526 39 H 6.213850 5.463575 5.959159 4.263491 5.041171 40 H 9.043128 9.618709 8.386990 8.211998 6.868513 41 H 9.262586 9.514999 7.924285 7.598947 6.256417 42 H 9.322671 9.743151 8.761723 8.233070 7.122072 31 32 33 34 35 31 H 0.000000 32 H 1.747037 0.000000 33 H 1.748596 1.760356 0.000000 34 H 2.806892 4.080362 3.267574 0.000000 35 H 3.587624 4.303322 3.130907 1.748151 0.000000 36 H 4.101442 4.909525 4.266982 1.743242 1.752657 37 H 4.138103 4.296680 4.908644 3.774319 4.372372 38 H 3.487856 3.110255 4.268763 4.354228 4.906656 39 H 2.876256 3.437769 4.149389 3.236824 4.343361 40 H 9.832713 9.429182 9.658125 8.709025 8.074547 41 H 9.432903 9.005478 9.522727 8.592111 8.273501 42 H 9.297549 9.161336 9.400649 7.952311 7.616631 36 37 38 39 40 36 H 0.000000 37 H 3.276391 0.000000 38 H 4.372134 1.753103 0.000000 39 H 3.607705 1.749898 1.749801 0.000000 40 H 7.123007 6.407609 7.372555 8.141337 0.000000 41 H 7.155733 5.658072 6.539041 7.389462 1.775096 42 H 6.357387 5.554378 6.811131 7.285065 1.762449 41 42 41 H 0.000000 42 H 1.764029 0.000000 Interatomic angles: C1-C2-N3=121.4437 C2-N3-C4=119.2129 N3-C4-C5=121.5583 C2-C1-C6=121.4414 C1-C6-C7=121.9513 C6-C7-Si8=117.4678 C7-Si8-C9=111.1885 C7-Si8-C10=109.7007 C9-Si8-C10=104.486 C7-Si8-C11=109.6126 C9-Si8-C11=110.0116 C10-Si8-C11=111.7659 C6-C7-Si12=112.3296 Si8-C7-Si12=116.5091 C7-Si12-C13=113.6683 C7-Si12-C14=109.6343 C13-Si12-C14=105.5966 C7-Si12-C15=109.4016 C13-Si12-C15=106.6366 C14-Si12-C15=111.8758 C2-N3-C16=121.1561 C4-N3-C16=119.629 C2-C1-H17=117.5674 C6-C1-H17=120.9754 C1-C2-H18=121.5876 N3-C2-H18=116.9682 N3-C4-H19=116.7347 C5-C4-H19=121.7067 C4-C5-H20=117.5599 C6-C7-H21=103.9793 Si8-C7-H21=102.083 Si12-C7-H21=101.474 Si8-C9-H22=108.2379 Si8-C9-H23=114.1091 H22-C9-H23=106.1885 Si8-C9-H24=112.9336 H22-C9-H24=106.7389 H23-C9-H24=108.1703 Si8-C10-H25=107.9912 Si8-C10-H26=111.9722 H25-C10-H26=106.8091 Si8-C10-H27=114.6012 H25-C10-H27=107.0809 H26-C10-H27=108.0016 Si8-C11-H28=110.5563 Si8-C11-H29=111.8691 H28-C11-H29=107.2318 Si8-C11-H30=112.2708 H28-C11-H30=107.2961 H29-C11-H30=107.3594 Si12-C13-H31=107.0566 Si12-C13-H32=113.7329 H31-C13-H32=106.9206 Si12-C13-H33=113.2516 H31-C13-H33=107.0589 H32-C13-H33=108.4164 Si12-C14-H34=108.4889 Si12-C14-H35=111.0043 H34-C14-H35=106.8142 Si12-C14-H36=116.0737 H34-C14-H36=106.5911 H35-C14-H36=107.4123 Si12-C15-H37=114.8311 Si12-C15-H38=110.5138 H37-C15-H38=107.5315 Si12-C15-H39=109.3833 H37-C15-H39=107.2506 H38-C15-H39=106.9994 N3-C16-H40=108.9751 N3-C16-H41=109.025 H40-C16-H41=110.6539 N3-C16-H42=108.8079 H40-C16-H42=109.607 H41-C16-H42=109.7388 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.697347 1.102566 -0.467925 2 6 0 3.049920 1.064923 -0.293364 3 7 0 3.685231 -0.077854 0.009847 4 6 0 2.972280 -1.208294 0.145340 5 6 0 1.618572 -1.223192 -0.023178 6 6 0 0.911956 -0.056760 -0.358616 7 6 0 -0.610399 -0.022666 -0.521565 8 14 0 -1.599478 -1.620823 -0.033265 9 6 0 -0.840336 -3.170005 -0.832818 10 6 0 -3.341228 -1.530541 -0.741998 11 6 0 -1.616820 -1.805434 1.839620 12 14 0 -1.380816 1.688068 0.040490 13 6 0 -3.236148 1.619771 0.334848 14 6 0 -1.129129 2.976037 -1.320750 15 6 0 -0.595019 2.224173 1.669216 16 6 0 5.167068 -0.109879 0.209429 17 1 0 1.258463 2.040197 -0.713789 18 1 0 3.651112 1.943397 -0.387368 19 1 0 3.517509 -2.094062 0.394736 20 1 0 1.117293 -2.151393 0.105235 21 1 0 -0.760510 0.017190 -1.612437 22 1 0 -1.647687 -3.853917 -1.083561 23 1 0 -0.167138 -3.721668 -0.181039 24 1 0 -0.313494 -2.953723 -1.760003 25 1 0 -3.766955 -2.531895 -0.716284 26 1 0 -3.341158 -1.215091 -1.784124 27 1 0 -4.015799 -0.884609 -0.197436 28 1 0 -2.144868 -2.711477 2.129302 29 1 0 -2.118655 -0.971126 2.324299 30 1 0 -0.613598 -1.867987 2.257280 31 1 0 -3.544851 2.612585 0.659900 32 1 0 -3.529115 0.926299 1.116333 33 1 0 -3.803614 1.387140 -0.560309 34 1 0 -1.725100 3.854406 -1.079361 35 1 0 -1.488068 2.605694 -2.279597 36 1 0 -0.110730 3.322999 -1.467058 37 1 0 0.474261 2.402223 1.622390 38 1 0 -0.769469 1.476870 2.441065 39 1 0 -1.061334 3.147105 2.008708 40 1 0 5.598571 -0.820050 -0.479002 41 1 0 5.378667 -0.391744 1.229554 42 1 0 5.565382 0.871995 0.013042 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5540912 0.3068150 0.2282044 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1419.7207728318 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65732946 A.U. after 10 cycles Convg = 0.6011D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000303029 0.007799313 -0.000150945 2 6 -0.000034757 -0.000015911 0.000023146 3 7 0.000185588 0.000024766 -0.000027103 4 6 -0.000091870 -0.000026859 0.000055347 5 6 -0.000020483 0.000165687 -0.000124555 6 6 0.002142638 -0.013857662 0.000392913 7 6 -0.004301219 0.010395422 -0.000323734 8 14 -0.000019873 -0.000117269 0.000311922 9 6 -0.000024860 0.000065366 -0.000151410 10 6 0.000069074 0.000167143 0.000088907 11 6 0.000006609 -0.000019807 -0.000023780 12 14 0.002896363 -0.004306923 0.000032229 13 6 -0.000058793 0.000045786 0.000039227 14 6 -0.000127641 -0.000174022 -0.000053428 15 6 -0.000120520 0.000054040 0.000044543 16 6 -0.000124703 0.000030213 0.000006904 17 1 0.000103189 -0.000123675 0.000098441 18 1 -0.000002006 0.000006613 0.000039084 19 1 -0.000011467 -0.000037217 -0.000012642 20 1 -0.000186459 -0.000086277 0.000060840 21 1 -0.000041413 -0.000061730 -0.000022271 22 1 0.000044246 0.000018416 0.000015563 23 1 0.000079889 -0.000079076 -0.000070943 24 1 -0.000030370 -0.000018623 -0.000033760 25 1 -0.000036951 0.000048015 -0.000038451 26 1 -0.000056012 -0.000036579 -0.000037716 27 1 -0.000029098 -0.000116851 0.000017010 28 1 -0.000005422 0.000017495 -0.000014045 29 1 0.000033946 0.000025881 -0.000012624 30 1 0.000061176 0.000053657 0.000018806 31 1 -0.000002529 0.000011140 -0.000041035 32 1 0.000038046 0.000002735 0.000015056 33 1 0.000041505 0.000008063 -0.000000072 34 1 -0.000069123 0.000020628 0.000021421 35 1 0.000032095 -0.000041992 -0.000020816 36 1 -0.000018156 0.000140055 -0.000142594 37 1 -0.000036856 -0.000040292 -0.000027438 38 1 -0.000018050 -0.000019146 0.000061847 39 1 -0.000003617 0.000092729 -0.000012966 40 1 0.000021698 -0.000018898 0.000024088 41 1 0.000028632 0.000019071 0.000008833 42 1 -0.000009419 -0.000013426 -0.000033801 ------------------------------------------------------------------- Cartesian Forces: Max 0.013857662 RMS 0.001808105 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000020( 1) 3 N 2 -0.000200( 2) 1 -0.000538( 42) 4 C 3 -0.000260( 3) 2 -0.001030( 43) 1 0.000069( 82) 0 5 C 4 0.000056( 4) 3 -0.000589( 44) 2 0.000185( 83) 0 6 C 1 0.000247( 5) 2 -0.000053( 45) 3 0.000199( 84) 0 7 C 6 0.000220( 6) 1 0.000044( 46) 2 0.000223( 85) 0 8 Si 7 0.000049( 7) 6 0.000800( 47) 1 -0.000771( 86) 0 9 C 8 -0.000048( 8) 7 0.000701( 48) 6 -0.000352( 87) 0 10 C 8 -0.000010( 9) 7 -0.000380( 49) 6 -0.000174( 88) 0 11 C 8 -0.000050( 10) 7 0.000461( 50) 6 -0.000230( 89) 0 12 Si 7 0.000111( 11) 6 0.001331( 51) 1 -0.016343( 90) 0 13 C 12 -0.000028( 12) 7 -0.000303( 52) 6 -0.000095( 91) 0 14 C 12 0.000111( 13) 7 0.000643( 53) 6 0.000832( 92) 0 15 C 12 -0.000015( 14) 7 0.000553( 54) 6 0.000744( 93) 0 16 C 3 0.000006( 15) 2 -0.000307( 55) 1 0.000003( 94) 0 17 H 1 -0.000138( 16) 2 -0.000079( 56) 3 -0.000219( 95) 0 18 H 2 0.000022( 17) 1 0.000065( 57) 6 -0.000011( 96) 0 19 H 4 -0.000016( 18) 3 0.000008( 58) 2 0.000067( 97) 0 20 H 5 -0.000194( 19) 4 0.000049( 59) 3 0.000156( 98) 0 21 H 7 -0.000043( 20) 6 0.000072( 60) 1 -0.000110( 99) 0 22 H 9 0.000020( 21) 8 0.000090( 61) 7 -0.000028( 100) 0 23 H 9 0.000029( 22) 8 -0.000068( 62) 7 0.000235( 101) 0 24 H 9 -0.000017( 23) 8 -0.000086( 63) 7 -0.000037( 102) 0 25 H 10 -0.000015( 24) 8 0.000122( 64) 7 -0.000073( 103) 0 26 H 10 -0.000001( 25) 8 0.000071( 65) 7 -0.000131( 104) 0 27 H 10 0.000083( 26) 8 -0.000175( 66) 7 -0.000044( 105) 0 28 H 11 -0.000002( 27) 8 -0.000042( 67) 7 -0.000020( 106) 0 29 H 11 -0.000033( 28) 8 -0.000009( 68) 7 0.000056( 107) 0 30 H 11 0.000010( 29) 8 -0.000078( 69) 7 -0.000140( 108) 0 31 H 13 0.000008( 30) 12 0.000073( 70) 7 0.000044( 109) 0 32 H 13 0.000025( 31) 12 -0.000047( 71) 7 -0.000042( 110) 0 33 H 13 0.000010( 32) 12 -0.000003( 72) 7 0.000077( 111) 0 34 H 14 0.000029( 33) 12 0.000128( 73) 7 0.000059( 112) 0 35 H 14 -0.000022( 34) 12 -0.000095( 74) 7 0.000047( 113) 0 36 H 14 -0.000096( 35) 12 0.000311( 75) 7 0.000165( 114) 0 37 H 15 -0.000024( 36) 12 0.000079( 76) 7 0.000077( 115) 0 38 H 15 -0.000007( 37) 12 0.000116( 77) 7 0.000069( 116) 0 39 H 15 -0.000040( 38) 12 -0.000155( 78) 7 -0.000074( 117) 0 40 H 16 0.000004( 39) 3 0.000049( 79) 2 -0.000055( 118) 0 41 H 16 -0.000001( 40) 3 0.000019( 80) 2 0.000066( 119) 0 42 H 16 -0.000002( 41) 3 -0.000071( 81) 2 0.000027( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.016343430 RMS 0.001516676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 15 out of a maximum of 130 on scan point 18 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 10 11 13 12 14 15 Trust test= 1.17D+00 RLast= 1.33D-01 DXMaxT set to 2.45D-01 Eigenvalues --- 0.00102 0.00180 0.00418 0.00474 0.00656 Eigenvalues --- 0.00874 0.01338 0.02475 0.03630 0.04166 Eigenvalues --- 0.04784 0.07340 0.07733 0.07787 0.07863 Eigenvalues --- 0.08073 0.08236 0.08253 0.08329 0.08533 Eigenvalues --- 0.09071 0.09251 0.09373 0.09494 0.09595 Eigenvalues --- 0.10531 0.11050 0.13006 0.13504 0.15869 Eigenvalues --- 0.17160 0.17780 0.17879 0.18323 0.18737 Eigenvalues --- 0.18834 0.19526 0.19726 0.19928 0.20183 Eigenvalues --- 0.20621 0.21035 0.21761 0.22056 0.22761 Eigenvalues --- 0.23253 0.24457 0.26570 0.28343 0.29228 Eigenvalues --- 0.29948 0.30200 0.30283 0.30683 0.31175 Eigenvalues --- 0.31602 0.31716 0.31911 0.32373 0.32596 Eigenvalues --- 0.33086 0.33183 0.33336 0.33695 0.33898 Eigenvalues --- 0.34066 0.34207 0.34475 0.35112 0.35156 Eigenvalues --- 0.35548 0.36045 0.36404 0.36815 0.37616 Eigenvalues --- 0.38115 0.38351 0.38382 0.38407 0.38446 Eigenvalues --- 0.38479 0.38508 0.38530 0.38593 0.38623 Eigenvalues --- 0.38675 0.38822 0.39036 0.39276 0.39290 Eigenvalues --- 0.39489 0.39813 0.40162 0.40592 0.40731 Eigenvalues --- 0.40836 0.41171 0.41250 0.41312 0.41611 Eigenvalues --- 0.42977 0.43882 0.45782 0.47260 0.49074 Eigenvalues --- 0.50299 0.51722 0.52224 0.55643 0.56558 Eigenvalues --- 0.61500 0.65628 0.68422 0.76520 0.83510 Eigenvalues --- 1.00265 2.14761 3.48425 24.157051000.00000 RFO step: Lambda=-6.81600077D-05. Quartic linear search produced a step of 0.16546. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57817 0.00002 -0.00003 -0.00011 -0.00013 2.57804 r2 2.53639 -0.00020 0.00002 0.00031 0.00033 2.53672 r3 2.53854 -0.00026 0.00002 -0.00065 -0.00064 2.53790 r4 2.57803 0.00006 0.00001 0.00042 0.00043 2.57846 r5 2.65426 0.00025 -0.00001 0.00036 0.00035 2.65461 r6 2.89398 0.00022 -0.00012 0.00131 0.00119 2.89517 r7 3.66958 0.00005 0.00014 -0.00092 -0.00078 3.66881 r8 3.59324 -0.00005 0.00018 -0.00060 -0.00042 3.59282 r9 3.55758 -0.00001 0.00003 0.00067 0.00071 3.55829 r10 3.55654 -0.00005 0.00001 -0.00010 -0.00009 3.55645 r11 3.70119 0.00011 -0.00007 -0.00070 -0.00077 3.70042 r12 3.55227 -0.00003 0.00004 -0.00003 0.00002 3.55228 r13 3.57313 0.00011 -0.00023 -0.00037 -0.00059 3.57253 r14 3.56434 -0.00001 -0.00002 0.00048 0.00046 3.56480 r15 2.82620 0.00001 -0.00001 0.00011 0.00011 2.82631 r16 2.01078 -0.00014 0.00004 -0.00049 -0.00045 2.01033 r17 2.01943 0.00002 0.00000 0.00004 0.00004 2.01947 r18 2.02126 -0.00002 0.00000 -0.00006 -0.00006 2.02120 r19 2.00821 -0.00019 0.00003 -0.00048 -0.00045 2.00776 r20 2.08224 -0.00004 -0.00003 0.00004 0.00002 2.08225 r21 2.05487 0.00002 -0.00007 0.00014 0.00007 2.05494 r22 2.05481 0.00003 0.00005 0.00020 0.00025 2.05505 r23 2.05626 -0.00002 0.00003 -0.00013 -0.00010 2.05615 r24 2.05678 -0.00002 -0.00003 -0.00020 -0.00022 2.05655 r25 2.05758 0.00000 -0.00001 -0.00007 -0.00008 2.05750 r26 2.04302 0.00008 0.00002 0.00036 0.00038 2.04340 r27 2.05595 0.00000 -0.00001 0.00005 0.00004 2.05600 r28 2.05522 -0.00003 0.00000 -0.00015 -0.00015 2.05507 r29 2.05694 0.00001 0.00002 0.00019 0.00021 2.05716 r30 2.05853 0.00001 -0.00001 -0.00001 -0.00002 2.05851 r31 2.05055 0.00003 -0.00001 0.00010 0.00010 2.05065 r32 2.05054 0.00001 0.00001 -0.00018 -0.00018 2.05037 r33 2.05710 0.00003 0.00002 0.00006 0.00008 2.05718 r34 2.05744 -0.00002 0.00002 0.00015 0.00017 2.05761 r35 2.05183 -0.00010 -0.00004 -0.00030 -0.00035 2.05149 r36 2.05038 -0.00002 0.00006 -0.00021 -0.00015 2.05023 r37 2.05680 -0.00001 -0.00004 0.00058 0.00054 2.05735 r38 2.05669 -0.00004 0.00000 -0.00023 -0.00023 2.05645 r39 2.03922 0.00000 -0.00002 -0.00007 -0.00009 2.03913 r40 2.03957 0.00000 0.00002 0.00004 0.00006 2.03963 r41 2.03644 0.00000 0.00001 -0.00001 -0.00001 2.03643 a1 2.11959 -0.00054 -0.00005 0.00005 0.00000 2.11959 a2 2.08066 -0.00103 0.00002 0.00001 0.00003 2.08068 a3 2.12159 -0.00059 0.00005 -0.00013 -0.00008 2.12151 a4 2.11955 -0.00005 0.00000 -0.00006 -0.00006 2.11950 a5 2.12845 0.00004 -0.00044 0.00124 0.00080 2.12926 a6 2.05020 0.00080 -0.00026 0.00013 -0.00013 2.05007 a7 1.94061 0.00070 -0.00024 0.00110 0.00086 1.94146 a8 1.91464 -0.00038 0.00006 -0.00100 -0.00093 1.91371 a9 1.91310 0.00046 -0.00039 0.00045 0.00006 1.91316 a10 1.96052 0.00133 0.00002 0.00469 0.00471 1.96523 a11 1.98389 -0.00030 -0.00020 -0.00081 -0.00101 1.98287 a12 1.91348 0.00064 0.00021 0.00143 0.00164 1.91512 a13 1.90942 0.00055 0.00001 -0.00039 -0.00037 1.90904 a14 2.11457 -0.00031 -0.00005 -0.00104 -0.00109 2.11348 a15 2.05194 -0.00008 0.00012 -0.00053 -0.00041 2.05153 a16 2.12210 0.00007 0.00004 0.00037 0.00041 2.12251 a17 2.03740 0.00001 -0.00002 0.00027 0.00025 2.03765 a18 2.05181 0.00005 -0.00002 0.00022 0.00020 2.05201 a19 1.81478 0.00007 0.00010 -0.00163 -0.00153 1.81325 a20 1.88911 0.00009 0.00032 0.00040 0.00072 1.88982 a21 1.99158 -0.00007 -0.00071 0.00009 -0.00062 1.99096 a22 1.97106 -0.00009 0.00039 -0.00093 -0.00054 1.97052 a23 1.88480 0.00012 0.00006 0.00161 0.00167 1.88648 a24 1.95428 0.00007 0.00015 0.00156 0.00171 1.95600 a25 2.00017 -0.00017 -0.00021 -0.00275 -0.00296 1.99721 a26 1.92957 -0.00004 0.00018 -0.00061 -0.00044 1.92913 a27 1.95248 -0.00001 0.00013 0.00050 0.00063 1.95312 a28 1.95950 -0.00008 -0.00033 -0.00015 -0.00048 1.95901 a29 1.86849 0.00007 0.00009 0.00001 0.00010 1.86859 a30 1.98501 -0.00005 0.00000 0.00019 0.00019 1.98520 a31 1.97661 0.00000 -0.00004 0.00006 0.00002 1.97663 a32 1.89349 0.00013 -0.00017 0.00202 0.00184 1.89533 a33 1.93739 -0.00010 -0.00044 -0.00426 -0.00470 1.93269 a34 2.02587 0.00031 0.00057 0.00311 0.00368 2.02955 a35 2.00418 0.00008 0.00008 0.00090 0.00097 2.00515 a36 1.92883 0.00012 0.00018 0.00197 0.00216 1.93099 a37 1.90910 -0.00016 -0.00025 -0.00245 -0.00269 1.90640 a38 1.90197 0.00005 -0.00004 0.00010 0.00006 1.90204 a39 1.90284 0.00002 0.00003 0.00009 0.00012 1.90296 a40 1.89906 -0.00007 0.00001 -0.00023 -0.00022 1.89884 d1 -0.00111 0.00007 -0.00001 0.00028 0.00027 -0.00084 d2 0.00461 0.00019 -0.00013 0.00051 0.00037 0.00498 d3 -0.01754 0.00020 0.00015 0.00112 0.00127 -0.01627 d4 3.11749 0.00022 0.00059 -0.00011 0.00047 3.11796 d6 5.41878 -0.00035 0.00172 -0.00847 -0.00675 5.41203 d7 3.41039 -0.00017 0.00071 -0.00698 -0.00628 3.40411 d8 1.26235 -0.00023 0.00067 -0.00689 -0.00621 1.25613 d10 3.43437 -0.00010 0.00015 0.01215 0.01230 3.44667 d11 1.37649 0.00083 0.00031 0.01541 0.01572 1.39221 d12 5.51242 0.00074 0.00009 0.01092 0.01102 5.52344 d13 3.14932 0.00000 0.00072 0.00159 0.00231 3.15163 d14 3.14910 -0.00022 0.00005 -0.00047 -0.00041 3.14868 d15 3.12879 -0.00001 0.00016 -0.00016 0.00000 3.12879 d16 3.14965 0.00007 -0.00024 0.00078 0.00054 3.15019 d17 3.14831 0.00016 -0.00033 0.00045 0.00012 3.14843 d18 7.66019 -0.00011 0.00087 -0.00419 -0.00333 7.65687 d19 3.75386 -0.00003 0.00281 -0.00112 0.00169 3.75554 d20 1.69483 0.00024 0.00322 -0.00105 0.00217 1.69700 d21 5.81246 -0.00004 0.00340 -0.00164 0.00176 5.81422 d22 2.85233 -0.00007 -0.00292 -0.02164 -0.02456 2.82777 d23 0.80479 -0.00013 -0.00311 -0.02366 -0.02677 0.77802 d24 4.93332 -0.00004 -0.00302 -0.02231 -0.02533 4.90799 d25 3.16809 -0.00002 0.00047 -0.02020 -0.01972 3.14837 d26 1.08356 0.00006 0.00022 -0.01997 -0.01975 1.06381 d27 5.25868 -0.00014 0.00040 -0.02091 -0.02051 5.23817 d28 3.12127 0.00004 0.00127 -0.00236 -0.00109 3.12019 d29 1.06407 -0.00004 0.00127 -0.00284 -0.00157 1.06250 d30 5.17661 0.00008 0.00130 -0.00254 -0.00124 5.17537 d31 2.95192 0.00006 0.00695 0.03162 0.03857 2.99049 d32 0.90863 0.00005 0.00731 0.03312 0.04044 0.94907 d33 5.04495 0.00017 0.00731 0.03638 0.04370 5.08864 d34 1.08959 0.00008 0.00597 0.06923 0.07520 1.16480 d35 -1.03688 0.00007 0.00576 0.06607 0.07183 -0.96505 d36 3.19464 -0.00007 0.00567 0.06699 0.07267 3.26730 d37 -2.14161 -0.00005 -0.00711 -0.02907 -0.03618 -2.17779 d38 2.03198 0.00007 -0.00708 -0.02881 -0.03589 1.99610 d39 -0.05646 0.00003 -0.00729 -0.02962 -0.03691 -0.09337 d5 9.61273 -0.00077 0.00142 -0.00623 -0.00481 9.60792 d9 5.75959 -0.01634 0.00000 0.00000 0.00000 5.75959 Item Value Threshold Converged? Maximum Force 0.001331 0.002500 YES RMS Force 0.000274 0.001667 YES Maximum Displacement 0.075203 0.010000 NO RMS Displacement 0.015561 0.006667 NO Predicted change in Energy=-3.278484D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.364239( 1) 3 3 N 2 1.342374( 2) 1 121.444( 42) 4 4 C 3 1.343000( 3) 2 119.214( 43) 1 -0.048( 82) 0 5 5 C 4 1.364463( 4) 3 121.554( 44) 2 0.286( 83) 0 6 6 C 1 1.404759( 5) 2 121.438( 45) 3 -0.932( 84) 0 7 7 C 6 1.532059( 6) 1 121.997( 46) 2 178.646( 85) 0 8 8 Si 7 1.941449( 7) 6 117.460( 47) 1 550.494( 86) 0 9 9 C 8 1.901239( 8) 7 111.238( 48) 6 310.086( 87) 0 10 10 C 8 1.882965( 9) 7 109.647( 49) 6 195.041( 88) 0 11 11 C 8 1.881993( 10) 7 109.616( 50) 6 71.971( 89) 0 12 12 Si 7 1.958179( 11) 6 112.599( 51) 1 330.000( 90) 0 13 13 C 12 1.879787( 12) 7 113.610( 52) 6 197.480( 91) 0 14 14 C 12 1.890503( 13) 7 109.728( 53) 6 79.768( 92) 0 15 15 C 12 1.886412( 14) 7 109.380( 54) 6 316.470( 93) 0 16 16 C 3 1.495617( 15) 2 121.094( 55) 1 180.575( 94) 0 17 17 H 1 1.063819( 16) 2 117.544( 56) 3 180.406( 95) 0 18 18 H 2 1.068659( 17) 1 121.611( 57) 6 179.266( 96) 0 19 19 H 4 1.069574( 18) 3 116.749( 58) 2 180.493( 97) 0 20 20 H 5 1.062461( 19) 4 117.572( 59) 3 180.392( 98) 0 21 21 H 7 1.101881( 20) 6 103.892( 60) 1 438.706( 99) 0 22 22 H 9 1.087428( 21) 8 108.279( 61) 7 215.177(100) 0 23 23 H 9 1.087488( 22) 8 114.074( 62) 7 97.231(101) 0 24 24 H 9 1.088070( 23) 8 112.902( 63) 7 333.130(102) 0 25 25 H 10 1.088281( 24) 8 108.087( 64) 7 162.019(103) 0 26 26 H 10 1.088782( 25) 8 112.070( 65) 7 44.578(104) 0 27 27 H 10 1.081323( 26) 8 114.432( 66) 7 281.207(105) 0 28 28 H 11 1.087987( 27) 8 110.531( 67) 7 180.388(106) 0 29 29 H 11 1.087499( 28) 8 111.905( 68) 7 60.952(107) 0 30 30 H 11 1.088602( 29) 8 112.243( 69) 7 300.125(108) 0 31 31 H 13 1.089317( 30) 12 107.062( 70) 7 178.774(109) 0 32 32 H 13 1.085155( 31) 12 113.744( 71) 7 60.877(110) 0 33 33 H 13 1.085007( 32) 12 113.253( 72) 7 296.527(111) 0 34 34 H 14 1.088612( 33) 12 108.595( 73) 7 171.343(112) 0 35 35 H 14 1.088840( 34) 12 110.735( 74) 7 54.378(113) 0 36 36 H 14 1.085600( 35) 12 116.285( 75) 7 291.558(114) 0 37 37 H 15 1.084934( 36) 12 114.887( 76) 7 66.738(115) 0 38 38 H 15 1.088701( 37) 12 110.637( 77) 7 -55.293(116) 0 39 39 H 15 1.088227( 38) 12 109.229( 78) 7 187.203(117) 0 40 40 H 16 1.079062( 39) 3 108.979( 79) 2 -124.778(118) 0 41 41 H 16 1.079324( 40) 3 109.032( 80) 2 114.368(119) 0 42 42 H 16 1.077633( 41) 3 108.796( 81) 2 -5.349(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.364239 3 7 0 1.145249 0.000000 2.064505 4 6 0 2.315958 -0.000986 1.406410 5 6 0 2.368627 0.003806 0.042972 6 6 0 1.198387 0.019494 -0.732692 7 6 0 1.214025 -0.010955 -2.264369 8 14 0 2.925246 -0.293551 -3.136772 9 6 0 4.250565 0.884860 -2.451509 10 6 0 2.789354 0.160130 -4.959206 11 6 0 3.467645 -2.080089 -2.900168 12 14 0 -0.317353 -0.974328 -3.013539 13 6 0 -0.081805 -1.483985 -4.807519 14 6 0 -1.841380 0.144273 -3.004723 15 6 0 -0.598273 -2.561857 -2.034055 16 6 0 1.136142 -0.012859 3.560039 17 1 0 -0.943220 0.006689 -0.491939 18 1 0 -0.910094 -0.003149 1.924375 19 1 0 3.203601 -0.009162 2.003077 20 1 0 3.328664 -0.003751 -0.412106 21 1 0 0.977357 1.026056 -2.552011 22 1 0 4.913514 1.163811 -3.267097 23 1 0 4.883003 0.443441 -1.684827 24 1 0 3.832606 1.808937 -2.057443 25 1 0 3.795715 0.305080 -5.347256 26 1 0 2.256019 1.097481 -5.108782 27 1 0 2.317583 -0.594098 -5.573886 28 1 0 4.429587 -2.253293 -3.378063 29 1 0 2.759906 -2.780305 -3.337726 30 1 0 3.576743 -2.341868 -1.849158 31 1 0 -0.978475 -2.025583 -5.106292 32 1 0 0.758425 -2.152362 -4.965150 33 1 0 0.020182 -0.640668 -5.482542 34 1 0 -2.636807 -0.348404 -3.561177 35 1 0 -1.633807 1.082634 -3.516550 36 1 0 -2.250685 0.391419 -2.030087 37 1 0 -0.917842 -2.414626 -1.007760 38 1 0 0.307783 -3.165085 -2.012887 39 1 0 -1.364493 -3.156574 -2.527468 40 1 0 1.711637 0.825224 3.921699 41 1 0 1.559833 -0.943087 3.906598 42 1 0 0.117838 0.073994 3.901809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364239 0.000000 3 N 2.360885 1.342374 0.000000 4 C 2.709548 2.316342 1.343000 0.000000 5 C 2.369020 2.712223 2.362893 1.364463 0.000000 6 C 1.404759 2.415292 2.797770 2.413533 1.404052 7 C 2.569308 3.826326 4.329434 3.832619 2.580144 8 Si 4.299137 5.376090 5.505256 4.593183 3.241762 9 C 4.985998 5.780157 5.551608 4.405788 3.246596 10 C 5.692087 6.913183 7.215347 6.385227 5.022273 11 C 4.976174 5.876777 5.862446 4.918909 3.769951 12 Si 3.182993 4.496106 5.373551 5.236188 4.184912 13 C 5.032012 6.348189 7.136707 6.823596 5.634305 14 C 3.527018 4.743346 5.885392 6.063221 5.199263 15 C 3.325420 4.297609 5.138207 5.185325 4.438373 16 C 3.736959 2.472351 1.495617 2.455652 3.726803 17 H 1.063819 2.082091 3.301083 3.771740 3.354767 18 H 2.128732 1.068659 2.060116 3.267369 3.780177 19 H 3.778288 3.266689 2.059289 1.069574 2.130578 20 H 3.354079 3.772986 3.301653 2.081485 1.062461 21 H 2.919037 4.164737 4.732145 4.302994 3.116819 22 H 6.014233 6.851741 6.631761 5.472268 4.333430 23 H 5.184496 5.773835 5.312714 4.042646 3.082313 24 H 4.711072 5.446929 5.242575 4.192174 3.132647 25 H 6.564577 7.716521 7.877324 6.920647 5.584075 26 H 5.691550 6.942197 7.341275 6.607416 5.267768 27 H 6.065670 7.339055 7.750635 7.005449 5.648822 28 H 6.009150 6.869352 6.744312 5.694865 4.587541 29 H 5.146609 6.120102 6.286597 5.516205 4.396986 30 H 4.657985 5.348211 5.168488 4.203335 3.246827 31 H 5.579840 6.850414 7.748130 7.574137 6.468108 32 H 5.464484 6.728227 7.361953 6.902978 5.685340 33 H 5.519885 6.876720 7.657294 7.289543 6.038364 34 H 4.444786 5.597666 6.787756 7.023354 6.178051 35 H 4.025859 5.259613 6.327987 6.403937 5.463839 36 H 3.056149 4.091484 5.333972 5.728675 5.077978 37 H 2.772802 3.507026 4.418775 4.702269 4.213517 38 H 3.763537 4.638694 5.229172 5.073054 4.302964 39 H 4.267774 5.193379 6.111381 6.243304 5.525518 40 H 4.357799 3.186109 2.109729 2.715604 4.018816 41 H 4.310916 3.128271 2.110592 2.776728 4.059354 42 H 3.904289 2.541382 2.106356 3.326315 4.467841 6 7 8 9 10 6 C 0.000000 7 C 1.532059 0.000000 8 Si 2.976515 1.941449 0.000000 9 C 3.608182 3.171447 1.901239 0.000000 10 C 4.518227 3.126192 1.882965 2.991473 0.000000 11 C 3.775677 3.124798 1.881993 3.099222 3.117418 12 Si 2.913316 1.958179 3.315583 4.963701 3.837218 13 C 4.528085 3.211948 3.640176 5.470981 3.312050 14 C 3.797088 3.147653 4.788512 6.161680 5.026325 15 C 3.403661 3.137606 4.333172 5.963669 5.238486 16 C 4.293305 5.824929 6.937360 6.829659 8.679895 17 H 2.155134 2.792047 4.695776 5.620187 5.823412 18 H 3.392081 4.696543 6.356837 6.824172 7.816410 19 H 3.392070 4.708450 5.155231 4.662483 6.976650 20 H 2.154390 2.811161 2.769574 2.408049 4.581903 21 H 2.090919 1.101881 2.424372 3.277792 3.134924 22 H 4.640564 4.008959 2.468623 1.087428 2.895283 23 H 3.829189 3.742157 2.546392 1.087488 3.896818 24 H 3.449084 3.195590 2.531544 1.088070 3.496737 25 H 5.303005 4.033508 2.449962 2.988040 1.088281 26 H 4.629342 3.225689 2.504328 3.329343 1.088782 27 H 5.006621 3.537061 2.529646 3.958911 1.081323 28 H 4.754388 4.075320 2.482308 3.276974 3.318884 29 H 4.130789 3.348304 2.500332 4.054735 3.358009 30 H 3.532578 3.344845 2.505594 3.350916 4.068461 31 H 5.296172 4.116104 4.702975 6.546862 4.358384 32 H 4.777471 3.476696 3.390171 5.266702 3.077715 33 H 4.938123 3.489763 3.750003 5.423148 2.929756 34 H 4.779580 4.077315 5.578491 7.084363 5.626395 35 H 4.111137 3.297581 4.777351 5.983248 4.743060 36 H 3.703736 3.495856 5.337059 6.533554 5.833971 37 H 3.237133 3.449863 4.878624 6.299480 5.998882 38 H 3.545930 3.291360 4.044742 5.669213 5.088815 39 H 4.458361 4.075893 5.193267 6.918659 5.845368 40 H 4.751419 6.262127 7.248898 6.860575 8.970746 41 H 4.751865 6.250542 7.203840 7.141915 9.018386 42 H 4.759113 6.263433 7.586716 7.622440 9.255377 11 12 13 14 15 11 C 0.000000 12 Si 3.944842 0.000000 13 C 4.073319 1.879787 0.000000 14 C 5.757123 1.890503 2.999566 0.000000 15 C 4.184967 1.886412 3.020041 3.132196 0.000000 16 C 7.172422 6.800662 8.582752 7.210162 6.387447 17 H 5.441502 2.777151 4.646329 2.672023 3.015715 18 H 6.837726 5.067299 6.942430 5.018470 4.723705 19 H 5.329190 6.204442 7.704104 7.110094 6.104829 20 H 3.243601 4.582894 5.756913 5.785580 4.959381 21 H 3.996359 2.427101 3.536870 2.987937 3.952722 22 H 3.570443 5.656669 5.859772 6.836438 6.766150 23 H 3.138231 5.551509 6.173774 6.859224 6.260844 24 H 3.995987 5.087519 5.807656 5.988536 6.223912 25 H 3.432914 4.899025 4.304326 6.106566 6.205139 26 H 4.054993 3.912120 3.495732 4.703652 5.567018 27 H 3.267963 3.693622 2.671382 4.943962 4.990461 28 H 1.087987 4.929713 4.794564 6.724041 5.213535 29 H 1.087499 3.582761 3.451965 5.462223 3.608967 30 H 1.088602 4.288349 4.782556 6.072255 4.184895 31 H 4.963662 2.433482 1.089317 3.141571 3.141780 32 H 3.407235 2.520685 1.085155 3.984569 3.255708 33 H 4.541540 2.514208 1.085007 3.197051 3.995687 34 H 6.379656 2.464053 3.061201 1.088612 3.374478 35 H 6.033867 2.493424 3.265401 1.088840 4.068468 36 H 6.290047 2.563242 3.991905 1.085600 3.384127 37 H 4.788071 2.541297 4.000402 3.374722 1.084934 38 H 3.456764 2.488275 3.284485 4.068721 1.088701 39 H 4.964604 2.468799 3.105073 3.369093 1.088227 40 H 7.619861 7.446657 9.205874 7.814278 7.230422 41 H 7.159929 7.170292 8.883883 7.779265 6.524507 42 H 7.882143 7.007881 8.849833 7.179392 6.534142 16 17 18 19 20 16 C 0.000000 17 H 4.554410 0.000000 18 H 2.619651 2.416561 0.000000 19 H 2.588153 4.839574 4.114452 0.000000 20 H 4.537089 4.272642 4.840063 2.418424 0.000000 21 H 6.201751 2.995267 4.965860 5.174617 3.341907 22 H 7.890683 6.583446 7.888446 5.663427 3.467842 23 H 6.461873 5.963104 6.840011 4.077484 2.058099 24 H 6.491993 5.339234 6.452266 4.493212 2.499386 25 H 9.301307 6.791218 8.666963 7.380836 4.966812 26 H 8.811098 5.721905 7.791082 7.259553 4.941867 27 H 9.228339 6.067946 8.184806 7.650983 5.292898 28 H 8.000224 6.504174 7.854374 5.957838 3.881929 29 H 7.607531 5.438656 6.990794 6.033263 4.073326 30 H 6.374969 5.271416 6.311962 4.518901 2.755622 31 H 9.144832 5.042185 7.316091 8.491103 6.683908 32 H 8.797670 5.250402 7.407336 7.689498 5.652687 33 H 9.132787 5.123801 7.492281 8.158888 6.087778 34 H 8.065944 3.523429 5.761252 8.073808 6.754427 35 H 7.677945 3.283724 5.595208 7.420163 5.953480 36 H 6.548553 2.055087 4.194120 6.795301 5.822642 37 H 5.554469 2.475779 3.796406 5.642490 4.919343 38 H 6.456022 3.733422 5.194526 5.871421 4.656421 39 H 7.293412 3.785113 5.474438 7.162369 6.036620 40 H 1.079062 5.215214 3.398378 2.569682 4.699344 41 H 1.079324 5.149220 3.303517 2.682831 4.760495 42 H 1.077633 4.520552 2.229986 3.624090 5.378225 21 22 23 24 25 21 H 0.000000 22 H 4.002955 0.000000 23 H 4.042959 1.738805 0.000000 24 H 3.001657 1.745798 1.762600 0.000000 25 H 4.034394 2.512758 3.822921 3.617432 0.000000 26 H 2.859573 3.233958 4.364892 3.507488 1.747980 27 H 3.681418 3.892348 4.773117 4.520536 1.744923 28 H 4.832638 3.452985 3.216366 4.313020 3.290105 29 H 4.275887 4.494337 4.199065 4.883744 3.825011 30 H 4.312044 4.010897 3.080789 4.163896 4.392149 31 H 4.434200 6.947690 7.222148 6.866260 5.318170 32 H 3.996688 5.580784 5.874594 5.796313 3.925577 33 H 3.504593 5.666483 6.264580 5.680357 3.894533 34 H 3.996216 7.705882 7.790716 6.983455 6.707791 35 H 2.784190 6.552574 6.799455 5.704225 5.782368 36 H 3.330980 7.311123 7.142228 6.246322 6.897102 37 H 4.220756 7.205173 6.502059 6.442599 6.960290 38 H 4.278393 6.444000 5.836242 6.096496 5.943545 39 H 4.793669 7.656772 7.259570 7.203268 6.823636 40 H 6.518314 7.876893 6.452631 6.419995 9.514591 41 H 6.777199 8.194394 6.650560 6.950461 9.601609 42 H 6.580045 8.693643 7.352128 7.233410 9.956173 26 27 28 29 30 26 H 0.000000 27 H 1.755435 0.000000 28 H 4.352871 3.469169 0.000000 29 H 4.292758 3.158411 1.751343 0.000000 30 H 4.919206 4.302765 1.752923 1.753649 0.000000 31 H 4.496163 3.623781 5.682056 4.203918 5.608830 32 H 3.581187 2.286858 4.000808 2.654948 4.205739 33 H 2.856540 2.299688 5.145119 4.084650 5.361407 34 H 5.331549 5.353256 7.320934 5.923562 6.746341 35 H 4.203114 4.759994 6.921874 5.853117 6.454242 36 H 5.503387 5.865052 7.310101 6.072542 6.439139 37 H 6.263120 5.884879 5.851441 4.369015 4.573242 38 H 5.616908 4.830112 4.436704 2.813567 3.374996 39 H 6.153721 5.422604 5.925437 4.220044 5.053679 40 H 9.050970 9.620176 8.375622 8.173001 6.841920 41 H 9.269610 9.517119 7.938413 7.569396 6.257255 42 H 9.317194 9.750591 8.775191 8.218175 7.132603 31 32 33 34 35 31 H 0.000000 32 H 1.747231 0.000000 33 H 1.748390 1.760090 0.000000 34 H 2.819641 4.093044 3.291908 0.000000 35 H 3.552147 4.276262 3.093635 1.748104 0.000000 36 H 4.113812 4.913264 4.259283 1.743750 1.751539 37 H 4.117401 4.305762 4.904130 3.707297 4.363193 38 H 3.538654 3.153497 4.300453 4.359072 4.906514 39 H 2.842268 3.384896 4.120628 3.251640 4.361387 40 H 9.842175 9.420760 9.666934 8.733830 8.160012 41 H 9.425868 8.989578 9.519345 8.586798 8.331026 42 H 9.314290 9.164605 9.412031 7.966345 7.688801 36 37 38 39 40 36 H 0.000000 37 H 3.270399 0.000000 38 H 4.381184 1.753746 0.000000 39 H 3.690661 1.749142 1.749678 0.000000 40 H 7.163235 6.458355 7.287845 8.179795 0.000000 41 H 7.179497 5.696948 6.445557 7.405971 1.774879 42 H 6.395159 5.600869 6.746210 7.346392 1.762083 41 42 41 H 0.000000 42 H 1.764604 0.000000 Interatomic angles: C1-C2-N3=121.4438 C2-N3-C4=119.2144 N3-C4-C5=121.5536 C2-C1-C6=121.4382 C1-C6-C7=121.9974 C6-C7-Si8=117.4604 C7-Si8-C9=111.2376 C7-Si8-C10=109.6473 C9-Si8-C10=104.4665 C7-Si8-C11=109.6158 C9-Si8-C11=110.0085 C10-Si8-C11=111.7895 C6-C7-Si12=112.5993 Si8-C7-Si12=116.4729 C7-Si12-C13=113.6103 C7-Si12-C14=109.7283 C13-Si12-C14=105.4197 C7-Si12-C15=109.3802 C13-Si12-C15=106.62 C14-Si12-C15=112.0537 C2-N3-C16=121.0936 C4-N3-C16=119.6891 C2-C1-H17=117.5438 C6-C1-H17=121.0042 C1-C2-H18=121.6109 N3-C2-H18=116.945 N3-C4-H19=116.749 C5-C4-H19=121.697 C4-C5-H20=117.5716 C6-C7-H21=103.8915 Si8-C7-H21=102.0639 Si12-C7-H21=101.2545 Si8-C9-H22=108.279 Si8-C9-H23=114.0737 H22-C9-H23=106.1612 Si8-C9-H24=112.9024 H22-C9-H24=106.7356 H23-C9-H24=108.2275 Si8-C10-H25=108.0871 Si8-C10-H26=112.0703 H25-C10-H26=106.8173 Si8-C10-H27=114.4317 H25-C10-H27=107.077 H26-C10-H27=107.98 Si8-C11-H28=110.5312 Si8-C11-H29=111.9053 H28-C11-H29=107.2274 Si8-C11-H30=112.2431 H28-C11-H30=107.2888 H29-C11-H30=107.3882 Si12-C13-H31=107.0623 Si12-C13-H32=113.7438 H31-C13-H32=106.9349 Si12-C13-H33=113.2527 H31-C13-H33=107.0482 H32-C13-H33=108.3954 Si12-C14-H34=108.5945 Si12-C14-H35=110.7351 H34-C14-H35=106.8007 Si12-C14-H36=116.2848 H34-C14-H36=106.6458 H35-C14-H36=107.3194 Si12-C15-H37=114.8868 Si12-C15-H38=110.6374 H37-C15-H38=107.5739 Si12-C15-H39=109.2288 H37-C15-H39=107.1979 H38-C15-H39=106.9769 N3-C16-H40=108.9787 N3-C16-H41=109.0316 H40-C16-H41=110.6349 N3-C16-H42=108.7955 H40-C16-H42=109.577 H41-C16-H42=109.7898 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.699471 -1.107422 -0.467116 2 6 0 -3.052239 -1.071393 -0.294282 3 7 0 -3.689375 0.070762 0.008216 4 6 0 -2.978183 1.201835 0.144339 5 6 0 -1.624150 1.218421 -0.023231 6 6 0 -0.915371 0.052757 -0.355231 7 6 0 0.607842 0.021821 -0.516693 8 14 0 1.592172 1.623649 -0.032475 9 6 0 0.838244 3.167668 -0.846296 10 6 0 3.338332 1.529037 -0.730709 11 6 0 1.597928 1.820074 1.839230 12 14 0 1.389171 -1.684897 0.041072 13 6 0 3.240677 -1.598731 0.354281 14 6 0 1.170729 -2.965829 -1.332063 15 6 0 0.593389 -2.238556 1.659325 16 6 0 -5.171253 0.098862 0.208511 17 1 0 -1.259611 -2.044574 -0.712025 18 1 0 -3.652776 -1.950142 -0.390137 19 1 0 -3.524491 2.086940 0.393590 20 1 0 -1.124013 2.146897 0.105687 21 1 0 0.757447 -0.019466 -1.607590 22 1 0 1.646809 3.849982 -1.097630 23 1 0 0.162311 3.723932 -0.201069 24 1 0 0.316293 2.944893 -1.774646 25 1 0 3.756115 2.533928 -0.733228 26 1 0 3.348101 1.181243 -1.762402 27 1 0 4.014297 0.905543 -0.161863 28 1 0 2.140558 2.718106 2.126990 29 1 0 2.080018 0.980076 2.333848 30 1 0 0.592457 1.904760 2.247777 31 1 0 3.556772 -2.590069 0.676685 32 1 0 3.518763 -0.906450 1.142303 33 1 0 3.814454 -1.355056 -0.533775 34 1 0 1.741558 -3.855272 -1.071066 35 1 0 1.576613 -2.596054 -2.272328 36 1 0 0.154329 -3.294367 -1.525767 37 1 0 -0.457824 -2.496813 1.586256 38 1 0 0.689692 -1.464496 2.418816 39 1 0 1.115348 -3.117212 2.033171 40 1 0 -5.601150 0.833496 -0.454720 41 1 0 -5.382678 0.345645 1.237753 42 1 0 -5.571413 -0.874595 -0.022890 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5544035 0.3062840 0.2279900 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1419.4185333060 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65735107 A.U. after 16 cycles Convg = 0.5735D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000156829 0.007391446 -0.000270673 2 6 0.000006096 0.000157612 0.000006687 3 7 -0.000119628 0.000062776 0.000031052 4 6 0.000095189 0.000032307 -0.000142618 5 6 -0.000028246 -0.000229072 0.000064113 6 6 0.001785296 -0.013544663 0.000008993 7 6 -0.004430467 0.010882936 -0.000012593 8 14 0.000105505 -0.000044911 -0.000050259 9 6 0.000019695 -0.000059623 0.000056994 10 6 0.000006896 -0.000025971 -0.000061882 11 6 0.000081708 0.000031565 0.000035899 12 14 0.002736961 -0.004526306 0.000126407 13 6 -0.000030063 -0.000090724 -0.000014795 14 6 0.000052708 -0.000039887 0.000131942 15 6 -0.000050695 -0.000074097 -0.000082641 16 6 -0.000006538 -0.000016898 -0.000005226 17 1 -0.000286961 -0.000094291 -0.000346832 18 1 -0.000011535 -0.000046890 -0.000028627 19 1 0.000004676 0.000025039 0.000000586 20 1 0.000135050 -0.000018756 -0.000044202 21 1 0.000154267 0.000111628 -0.000006324 22 1 -0.000037886 -0.000020065 0.000024669 23 1 -0.000044068 0.000066093 0.000025608 24 1 0.000023904 -0.000004844 0.000100453 25 1 -0.000020509 0.000037589 0.000039353 26 1 -0.000036526 -0.000022949 -0.000022863 27 1 0.000114852 0.000020149 0.000024313 28 1 0.000015470 0.000017149 0.000036500 29 1 -0.000024471 -0.000000675 -0.000013973 30 1 0.000029596 -0.000012372 -0.000088566 31 1 -0.000011161 -0.000001882 -0.000004670 32 1 -0.000029480 -0.000045008 0.000008575 33 1 -0.000022453 -0.000034936 0.000049912 34 1 0.000013949 -0.000046950 0.000005538 35 1 0.000006313 -0.000029320 -0.000043083 36 1 0.000168513 0.000068211 0.000258737 37 1 0.000006150 0.000041807 0.000093097 38 1 -0.000140996 0.000065744 0.000029301 39 1 -0.000097017 0.000048356 0.000079806 40 1 0.000003561 -0.000004412 -0.000006117 41 1 0.000016144 -0.000004405 0.000016039 42 1 0.000003029 -0.000020502 -0.000008630 ------------------------------------------------------------------- Cartesian Forces: Max 0.013544663 RMS 0.001799789 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000117( 1) 3 N 2 0.000039( 2) 1 -0.000084( 42) 4 C 3 0.000240( 3) 2 0.000296( 43) 1 -0.001012( 82) 0 5 C 4 -0.000017( 4) 3 0.000315( 44) 2 -0.000541( 83) 0 6 C 1 -0.000188( 5) 2 0.000069( 45) 3 -0.000587( 84) 0 7 C 6 -0.000865( 6) 1 -0.001578( 46) 2 0.000127( 85) 0 8 Si 7 0.000161( 7) 6 -0.001507( 47) 1 -0.000716( 86) 0 9 C 8 0.000037( 8) 7 -0.000521( 48) 6 0.000529( 87) 0 10 C 8 0.000018( 9) 7 0.000336( 49) 6 -0.000060( 88) 0 11 C 8 -0.000008( 10) 7 0.000439( 50) 6 -0.000035( 89) 0 12 Si 7 0.000015( 11) 6 -0.003862( 51) 1 -0.016473( 90) 0 13 C 12 -0.000002( 12) 7 0.000588( 52) 6 0.000420( 91) 0 14 C 12 -0.000221( 13) 7 -0.001052( 53) 6 -0.001042( 92) 0 15 C 12 0.000035( 14) 7 0.000433( 54) 6 0.001062( 93) 0 16 C 3 -0.000004( 15) 2 0.000038( 55) 1 0.000123( 94) 0 17 H 1 0.000414( 16) 2 0.000352( 56) 3 -0.000172( 95) 0 18 H 2 -0.000005( 17) 1 -0.000062( 57) 6 0.000081( 96) 0 19 H 4 0.000004( 18) 3 0.000004( 58) 2 -0.000045( 97) 0 20 H 5 0.000141( 19) 4 -0.000036( 59) 3 0.000031( 98) 0 21 H 7 0.000074( 20) 6 -0.000026( 60) 1 0.000354( 99) 0 22 H 9 -0.000047( 21) 8 -0.000033( 61) 7 0.000003( 100) 0 23 H 9 -0.000034( 22) 8 0.000075( 62) 7 -0.000125( 101) 0 24 H 9 0.000023( 23) 8 0.000091( 63) 7 0.000171( 102) 0 25 H 10 -0.000028( 24) 8 -0.000041( 64) 7 -0.000092( 103) 0 26 H 10 0.000001( 25) 8 0.000042( 65) 7 -0.000085( 104) 0 27 H 10 -0.000078( 26) 8 0.000012( 66) 7 -0.000167( 105) 0 28 H 11 -0.000005( 27) 8 -0.000012( 67) 7 0.000082( 106) 0 29 H 11 0.000022( 28) 8 -0.000036( 68) 7 0.000000( 107) 0 30 H 11 -0.000080( 29) 8 0.000087( 69) 7 -0.000052( 108) 0 31 H 13 0.000011( 30) 12 0.000000( 70) 7 0.000009( 109) 0 32 H 13 0.000004( 31) 12 -0.000003( 71) 7 0.000102( 110) 0 33 H 13 -0.000060( 32) 12 -0.000038( 72) 7 -0.000028( 111) 0 34 H 14 0.000008( 33) 12 -0.000090( 73) 7 0.000041( 112) 0 35 H 14 -0.000004( 34) 12 -0.000047( 74) 7 0.000091( 113) 0 36 H 14 0.000184( 35) 12 -0.000402( 75) 7 0.000305( 114) 0 37 H 15 0.000092( 36) 12 -0.000060( 76) 7 -0.000063( 115) 0 38 H 15 -0.000153( 37) 12 0.000077( 77) 7 0.000027( 116) 0 39 H 15 0.000006( 38) 12 0.000029( 78) 7 -0.000260( 117) 0 40 H 16 -0.000004( 39) 3 -0.000011( 79) 2 -0.000010( 118) 0 41 H 16 0.000015( 40) 3 0.000024( 80) 2 0.000025( 119) 0 42 H 16 -0.000007( 41) 3 -0.000013( 81) 2 0.000039( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.016473015 RMS 0.001582065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 16 out of a maximum of 130 on scan point 18 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 13 12 14 15 16 Trust test= 6.59D-01 RLast= 1.70D-01 DXMaxT set to 2.45D-01 Eigenvalues --- 0.00067 0.00165 0.00448 0.00462 0.00651 Eigenvalues --- 0.00873 0.01330 0.02473 0.03630 0.04166 Eigenvalues --- 0.04776 0.07340 0.07733 0.07787 0.07863 Eigenvalues --- 0.08073 0.08236 0.08253 0.08330 0.08534 Eigenvalues --- 0.09071 0.09252 0.09373 0.09496 0.09593 Eigenvalues --- 0.10531 0.11050 0.13005 0.13506 0.15869 Eigenvalues --- 0.17160 0.17780 0.17879 0.18323 0.18737 Eigenvalues --- 0.18834 0.19526 0.19726 0.19928 0.20183 Eigenvalues --- 0.20621 0.21035 0.21761 0.22056 0.22761 Eigenvalues --- 0.23252 0.24457 0.26570 0.28343 0.29230 Eigenvalues --- 0.29948 0.30200 0.30283 0.30683 0.31175 Eigenvalues --- 0.31603 0.31716 0.31911 0.32373 0.32596 Eigenvalues --- 0.33086 0.33184 0.33336 0.33695 0.33898 Eigenvalues --- 0.34066 0.34207 0.34475 0.35113 0.35156 Eigenvalues --- 0.35548 0.36045 0.36404 0.36815 0.37616 Eigenvalues --- 0.38115 0.38351 0.38382 0.38407 0.38446 Eigenvalues --- 0.38479 0.38508 0.38530 0.38593 0.38623 Eigenvalues --- 0.38676 0.38822 0.39036 0.39276 0.39290 Eigenvalues --- 0.39489 0.39813 0.40162 0.40592 0.40730 Eigenvalues --- 0.40836 0.41171 0.41250 0.41312 0.41611 Eigenvalues --- 0.42978 0.43881 0.45783 0.47260 0.49074 Eigenvalues --- 0.50302 0.51723 0.52226 0.55644 0.56558 Eigenvalues --- 0.61500 0.65633 0.68427 0.76521 0.83508 Eigenvalues --- 1.00285 2.14764 3.48427 24.157051000.00000 RFO step: Lambda=-6.04168511D-05. Quartic linear search produced a step of -0.26118. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57804 -0.00012 0.00003 -0.00043 -0.00039 2.57765 r2 2.53672 0.00004 -0.00009 0.00013 0.00004 2.53676 r3 2.53790 0.00024 0.00017 0.00011 0.00028 2.53818 r4 2.57846 -0.00002 -0.00011 0.00006 -0.00005 2.57841 r5 2.65461 -0.00019 -0.00009 0.00029 0.00020 2.65481 r6 2.89517 -0.00087 -0.00031 -0.00159 -0.00190 2.89327 r7 3.66881 0.00016 0.00020 0.00055 0.00075 3.66956 r8 3.59282 0.00004 0.00011 0.00085 0.00096 3.59378 r9 3.55829 0.00002 -0.00018 0.00003 -0.00016 3.55813 r10 3.55645 -0.00001 0.00002 0.00027 0.00030 3.55675 r11 3.70042 0.00002 0.00020 0.00079 0.00099 3.70142 r12 3.55228 0.00000 0.00000 -0.00012 -0.00013 3.55216 r13 3.57253 -0.00022 0.00015 -0.00234 -0.00219 3.57034 r14 3.56480 0.00004 -0.00012 0.00123 0.00111 3.56591 r15 2.82631 0.00000 -0.00003 -0.00012 -0.00014 2.82616 r16 2.01033 0.00041 0.00012 0.00056 0.00068 2.01100 r17 2.01947 -0.00001 -0.00001 0.00004 0.00003 2.01950 r18 2.02120 0.00000 0.00002 -0.00002 0.00000 2.02120 r19 2.00776 0.00014 0.00012 0.00007 0.00019 2.00795 r20 2.08225 0.00007 0.00000 0.00011 0.00011 2.08236 r21 2.05494 -0.00005 -0.00002 -0.00027 -0.00029 2.05465 r22 2.05505 -0.00003 -0.00007 0.00049 0.00043 2.05548 r23 2.05615 0.00002 0.00003 -0.00023 -0.00020 2.05595 r24 2.05655 -0.00003 0.00006 -0.00018 -0.00012 2.05643 r25 2.05750 0.00000 0.00002 -0.00013 -0.00011 2.05739 r26 2.04340 -0.00008 -0.00010 0.00040 0.00030 2.04370 r27 2.05600 -0.00001 -0.00001 -0.00003 -0.00004 2.05596 r28 2.05507 0.00002 0.00004 0.00001 0.00005 2.05512 r29 2.05716 -0.00008 -0.00006 0.00002 -0.00004 2.05712 r30 2.05851 0.00001 0.00001 0.00000 0.00001 2.05852 r31 2.05065 0.00000 -0.00003 0.00020 0.00017 2.05082 r32 2.05037 -0.00006 0.00005 -0.00032 -0.00027 2.05010 r33 2.05718 0.00001 -0.00002 0.00021 0.00018 2.05736 r34 2.05761 0.00000 -0.00004 0.00006 0.00002 2.05763 r35 2.05149 0.00018 0.00009 0.00009 0.00018 2.05167 r36 2.05023 0.00009 0.00004 0.00035 0.00038 2.05061 r37 2.05735 -0.00015 -0.00014 -0.00037 -0.00051 2.05684 r38 2.05645 0.00001 0.00006 -0.00001 0.00005 2.05650 r39 2.03913 0.00000 0.00002 -0.00017 -0.00015 2.03898 r40 2.03963 0.00002 -0.00001 0.00018 0.00017 2.03980 r41 2.03643 -0.00001 0.00000 0.00003 0.00003 2.03646 a1 2.11959 -0.00008 0.00000 -0.00038 -0.00038 2.11921 a2 2.08068 0.00030 -0.00001 -0.00012 -0.00012 2.08056 a3 2.12151 0.00032 0.00002 0.00049 0.00051 2.12202 a4 2.11950 0.00007 0.00001 0.00049 0.00051 2.12001 a5 2.12926 -0.00158 -0.00021 -0.00427 -0.00448 2.12478 a6 2.05007 -0.00151 0.00003 -0.00122 -0.00119 2.04888 a7 1.94146 -0.00052 -0.00022 0.00052 0.00030 1.94176 a8 1.91371 0.00034 0.00024 0.00015 0.00040 1.91410 a9 1.91316 0.00044 -0.00001 -0.00196 -0.00198 1.91118 a10 1.96523 -0.00386 -0.00123 -0.00391 -0.00514 1.96009 a11 1.98287 0.00059 0.00026 0.00210 0.00237 1.98524 a12 1.91512 -0.00105 -0.00043 -0.00210 -0.00253 1.91259 a13 1.90904 0.00043 0.00010 0.00007 0.00016 1.90921 a14 2.11348 0.00004 0.00029 -0.00047 -0.00019 2.11329 a15 2.05153 0.00035 0.00011 0.00097 0.00108 2.05261 a16 2.12251 -0.00006 -0.00011 0.00006 -0.00004 2.12247 a17 2.03765 0.00000 -0.00007 -0.00006 -0.00013 2.03753 a18 2.05201 -0.00004 -0.00005 -0.00044 -0.00049 2.05152 a19 1.81325 -0.00003 0.00040 0.00029 0.00069 1.81393 a20 1.88982 -0.00003 -0.00019 0.00143 0.00125 1.89107 a21 1.99096 0.00008 0.00016 -0.00599 -0.00582 1.98514 a22 1.97052 0.00009 0.00014 0.00399 0.00414 1.97465 a23 1.88648 -0.00004 -0.00044 0.00058 0.00014 1.88662 a24 1.95600 0.00004 -0.00045 0.00227 0.00183 1.95782 a25 1.99721 0.00001 0.00077 -0.00301 -0.00223 1.99498 a26 1.92913 -0.00001 0.00011 0.00059 0.00071 1.92984 a27 1.95312 -0.00004 -0.00017 0.00067 0.00050 1.95362 a28 1.95901 0.00009 0.00013 -0.00114 -0.00102 1.95800 a29 1.86859 0.00000 -0.00003 0.00070 0.00067 1.86926 a30 1.98520 0.00000 -0.00005 -0.00049 -0.00054 1.98466 a31 1.97663 -0.00004 0.00000 -0.00010 -0.00010 1.97653 a32 1.89533 -0.00009 -0.00048 0.00103 0.00055 1.89588 a33 1.93269 -0.00005 0.00123 -0.00439 -0.00317 1.92952 a34 2.02955 -0.00040 -0.00096 0.00149 0.00053 2.03008 a35 2.00515 -0.00006 -0.00025 -0.00134 -0.00159 2.00356 a36 1.93099 0.00008 -0.00056 0.00275 0.00219 1.93317 a37 1.90640 0.00003 0.00070 -0.00079 -0.00009 1.90632 a38 1.90204 -0.00001 -0.00002 -0.00028 -0.00030 1.90174 a39 1.90296 0.00002 -0.00003 0.00028 0.00025 1.90321 a40 1.89884 -0.00001 0.00006 0.00007 0.00013 1.89897 d1 -0.00084 -0.00101 -0.00007 -0.00088 -0.00095 -0.00179 d2 0.00498 -0.00054 -0.00010 -0.00038 -0.00048 0.00451 d3 -0.01627 -0.00059 -0.00033 -0.00050 -0.00083 -0.01710 d4 3.11796 0.00013 -0.00012 -0.00018 -0.00031 3.11766 d6 5.41203 0.00053 0.00176 0.00686 0.00862 5.42065 d7 3.40411 -0.00006 0.00164 0.00100 0.00264 3.40676 d8 1.25613 -0.00004 0.00162 0.00283 0.00445 1.26058 d10 3.44667 0.00042 -0.00321 0.01252 0.00931 3.45598 d11 1.39221 -0.00104 -0.00411 0.00990 0.00579 1.39800 d12 5.52344 0.00106 -0.00288 0.01336 0.01049 5.53393 d13 3.15163 0.00012 -0.00060 0.00510 0.00450 3.15613 d14 3.14868 -0.00017 0.00011 0.00000 0.00011 3.14879 d15 3.12879 0.00008 0.00000 0.00091 0.00091 3.12970 d16 3.15019 -0.00005 -0.00014 -0.00076 -0.00090 3.14929 d17 3.14843 0.00003 -0.00003 -0.00038 -0.00042 3.14802 d18 7.65687 0.00035 0.00087 0.00373 0.00459 7.66146 d19 3.75554 0.00000 -0.00044 0.02376 0.02332 3.77886 d20 1.69700 -0.00012 -0.00057 0.02653 0.02596 1.72296 d21 5.81422 0.00017 -0.00046 0.02736 0.02690 5.84111 d22 2.82777 -0.00009 0.00641 -0.01396 -0.00755 2.82023 d23 0.77802 -0.00008 0.00699 -0.01618 -0.00919 0.76884 d24 4.90799 -0.00017 0.00661 -0.01579 -0.00918 4.89882 d25 3.14837 0.00008 0.00515 -0.00998 -0.00483 3.14354 d26 1.06381 0.00000 0.00516 -0.01132 -0.00617 1.05765 d27 5.23817 -0.00005 0.00536 -0.01116 -0.00581 5.23237 d28 3.12019 0.00001 0.00028 0.00176 0.00205 3.12224 d29 1.06250 0.00010 0.00041 0.00159 0.00200 1.06450 d30 5.17537 -0.00003 0.00032 0.00196 0.00228 5.17765 d31 2.99049 0.00004 -0.01007 0.08440 0.07433 3.06482 d32 0.94907 0.00009 -0.01056 0.08562 0.07506 1.02413 d33 5.08864 0.00031 -0.01141 0.08942 0.07801 5.16665 d34 1.16480 -0.00006 -0.01964 0.06136 0.04172 1.20652 d35 -0.96505 0.00003 -0.01876 0.05994 0.04118 -0.92387 d36 3.26730 -0.00026 -0.01898 0.05817 0.03919 3.30649 d37 -2.17779 -0.00001 0.00945 -0.04571 -0.03626 -2.21405 d38 1.99610 0.00003 0.00937 -0.04531 -0.03594 1.96016 d39 -0.09337 0.00004 0.00964 -0.04663 -0.03699 -0.13036 d5 9.60792 -0.00072 0.00126 0.00344 0.00470 9.61262 d9 5.75959 -0.01647 0.00000 0.00000 0.00000 5.75959 Item Value Threshold Converged? Maximum Force 0.003862 0.002500 NO RMS Force 0.000494 0.001667 YES Maximum Displacement 0.078008 0.010000 NO RMS Displacement 0.015553 0.006667 NO Predicted change in Energy=-4.118815D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.364033( 1) 3 3 N 2 1.342396( 2) 1 121.422( 42) 4 4 C 3 1.343148( 3) 2 119.207( 43) 1 -0.102( 82) 0 5 5 C 4 1.364435( 4) 3 121.583( 44) 2 0.258( 83) 0 6 6 C 1 1.404864( 5) 2 121.467( 45) 3 -0.980( 84) 0 7 7 C 6 1.531052( 6) 1 121.741( 46) 2 178.629( 85) 0 8 8 Si 7 1.941846( 7) 6 117.392( 47) 1 550.763( 86) 0 9 9 C 8 1.901745( 8) 7 111.255( 48) 6 310.580( 87) 0 10 10 C 8 1.882883( 9) 7 109.670( 49) 6 195.193( 88) 0 11 11 C 8 1.882150( 10) 7 109.502( 50) 6 72.226( 89) 0 12 12 Si 7 1.958705( 11) 6 112.305( 51) 1 330.000( 90) 0 13 13 C 12 1.879720( 12) 7 113.746( 52) 6 198.013( 91) 0 14 14 C 12 1.889344( 13) 7 109.584( 53) 6 80.100( 92) 0 15 15 C 12 1.887000( 14) 7 109.390( 54) 6 317.071( 93) 0 16 16 C 3 1.495541( 15) 2 121.083( 55) 1 180.833( 94) 0 17 17 H 1 1.064178( 16) 2 117.606( 56) 3 180.413( 95) 0 18 18 H 2 1.068673( 17) 1 121.609( 57) 6 179.319( 96) 0 19 19 H 4 1.069572( 18) 3 116.742( 58) 2 180.441( 97) 0 20 20 H 5 1.062560( 19) 4 117.543( 59) 3 180.368( 98) 0 21 21 H 7 1.101939( 20) 6 103.931( 60) 1 438.969( 99) 0 22 22 H 9 1.087275( 21) 8 108.350( 61) 7 216.513(100) 0 23 23 H 9 1.087715( 22) 8 113.740( 62) 7 98.719(101) 0 24 24 H 9 1.087963( 23) 8 113.139( 63) 7 334.671(102) 0 25 25 H 10 1.088217( 24) 8 108.095( 64) 7 161.587(103) 0 26 26 H 10 1.088723( 25) 8 112.175( 65) 7 44.051(104) 0 27 27 H 10 1.081480( 26) 8 114.304( 66) 7 280.682(105) 0 28 28 H 11 1.087967( 27) 8 110.572( 67) 7 180.111(106) 0 29 29 H 11 1.087525( 28) 8 111.934( 68) 7 60.599(107) 0 30 30 H 11 1.088581( 29) 8 112.185( 69) 7 299.792(108) 0 31 31 H 13 1.089320( 30) 12 107.101( 70) 7 178.891(109) 0 32 32 H 13 1.085247( 31) 12 113.713( 71) 7 60.991(110) 0 33 33 H 13 1.084864( 32) 12 113.247( 72) 7 296.658(111) 0 34 34 H 14 1.088709( 33) 12 108.626( 73) 7 175.601(112) 0 35 35 H 14 1.088848( 34) 12 110.554( 74) 7 58.678(113) 0 36 36 H 14 1.085694( 35) 12 116.315( 75) 7 296.027(114) 0 37 37 H 15 1.085138( 36) 12 114.796( 76) 7 69.128(115) 0 38 38 H 15 1.088432( 37) 12 110.763( 77) 7 -52.934(116) 0 39 39 H 15 1.088253( 38) 12 109.224( 78) 7 189.448(117) 0 40 40 H 16 1.078983( 39) 3 108.961( 79) 2 -126.856(118) 0 41 41 H 16 1.079414( 40) 3 109.046( 80) 2 112.309(119) 0 42 42 H 16 1.077649( 41) 3 108.803( 81) 2 -7.469(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.364033 3 7 0 1.145535 0.000000 2.063872 4 6 0 2.316039 -0.002097 1.405113 5 6 0 2.368710 0.001011 0.041699 6 6 0 1.198087 0.020486 -0.733357 7 6 0 1.206118 -0.010544 -2.264073 8 14 0 2.913359 -0.300127 -3.142842 9 6 0 4.250062 0.863334 -2.452759 10 6 0 2.774403 0.157275 -4.964029 11 6 0 3.443076 -2.091375 -2.911936 12 14 0 -0.331835 -0.977684 -2.996103 13 6 0 -0.110289 -1.508419 -4.785680 14 6 0 -1.850693 0.145947 -2.984041 15 6 0 -0.613965 -2.553692 -1.997420 16 6 0 1.136755 -0.018619 3.559271 17 1 0 -0.943004 0.006790 -0.493124 18 1 0 -0.910122 -0.004737 1.924138 19 1 0 3.203907 -0.009367 2.001455 20 1 0 3.329063 -0.006968 -0.412937 21 1 0 0.971908 1.027095 -2.551687 22 1 0 4.899585 1.162413 -3.271806 23 1 0 4.894187 0.398378 -1.709762 24 1 0 3.842465 1.777361 -2.026048 25 1 0 3.779880 0.305377 -5.353001 26 1 0 2.237636 1.092696 -5.112983 27 1 0 2.304726 -0.598832 -5.578281 28 1 0 4.400115 -2.272526 -3.396633 29 1 0 2.726242 -2.785881 -3.343817 30 1 0 3.558219 -2.353852 -1.861767 31 1 0 -1.011433 -2.048519 -5.073518 32 1 0 0.725562 -2.183054 -4.940543 33 1 0 -0.007811 -0.673234 -5.470439 34 1 0 -2.674910 -0.378334 -3.464753 35 1 0 -1.665335 1.045566 -3.568779 36 1 0 -2.207229 0.462812 -2.008740 37 1 0 -0.967914 -2.393201 -0.984263 38 1 0 0.300395 -3.141034 -1.936935 39 1 0 -1.355398 -3.169895 -2.502262 40 1 0 1.740538 0.798024 3.923614 41 1 0 1.529139 -0.963953 3.902075 42 1 0 0.122274 0.102055 3.902190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364033 0.000000 3 N 2.360470 1.342396 0.000000 4 C 2.708946 2.316405 1.343148 0.000000 5 C 2.369077 2.712813 2.363333 1.364435 0.000000 6 C 1.404864 2.415548 2.797797 2.413169 1.404083 7 C 2.565319 3.823347 4.328382 3.833397 2.582313 8 Si 4.295951 5.374910 5.506827 4.596685 3.244785 9 C 4.982409 5.777220 5.548277 4.401431 3.241204 10 C 5.688905 6.911325 7.215909 6.387603 5.024571 11 C 4.970714 5.874737 5.866107 4.926684 3.775751 12 Si 3.169008 4.480710 5.361141 5.228166 4.180792 13 C 5.018986 6.332966 7.125222 6.817771 5.632708 14 C 3.514380 4.727802 5.871976 6.053780 5.194177 15 C 3.299694 4.265872 5.109919 5.164572 4.425027 16 C 3.736438 2.472171 1.495541 2.455887 3.727119 17 H 1.064178 2.082867 3.301556 3.771571 3.354627 18 H 2.128533 1.068673 2.060406 3.267646 3.780787 19 H 3.777688 3.266713 2.059339 1.069572 2.130330 20 H 3.354582 3.773636 3.301881 2.081237 1.062560 21 H 2.917299 4.163218 4.731643 4.303742 3.119223 22 H 6.005152 6.844570 6.626730 5.468489 4.328221 23 H 5.199525 5.793098 5.333986 4.063210 3.098959 24 H 4.693444 5.423670 5.211514 4.155636 3.098862 25 H 6.560135 7.713578 7.876740 6.921668 5.584516 26 H 5.687143 6.939217 7.341247 6.609864 5.270645 27 H 6.065276 7.339351 7.752730 7.008853 5.652263 28 H 6.005207 6.869449 6.750835 5.705698 4.595400 29 H 5.135625 6.112068 6.285131 5.519970 4.399581 30 H 4.654860 5.348582 5.174196 4.212632 3.253228 31 H 5.564172 6.830921 7.732482 7.565222 6.464625 32 H 5.449874 6.711173 7.348737 6.895908 5.682676 33 H 5.511716 6.867555 7.651751 7.288616 6.040374 34 H 4.393495 5.533123 6.730872 6.983318 6.154446 35 H 4.074645 5.310290 6.381298 6.456667 5.513635 36 H 3.020115 4.057296 5.295412 5.685991 5.035551 37 H 2.762796 3.489808 4.414205 4.712839 4.232955 38 H 3.702438 4.566478 5.156240 5.008497 4.250337 39 H 4.259889 5.180114 6.095284 6.227518 5.513199 40 H 4.365897 3.196525 2.109386 2.704485 4.012368 41 H 4.300425 3.115947 2.110769 2.789121 4.066760 42 H 3.905439 2.543149 2.106393 3.325484 4.467670 6 7 8 9 10 6 C 0.000000 7 C 1.531052 0.000000 8 Si 2.974991 1.941846 0.000000 9 C 3.602956 3.172517 1.901745 0.000000 10 C 4.516866 3.126891 1.882883 2.997094 0.000000 11 C 3.774406 3.123070 1.882150 3.097156 3.116831 12 Si 2.908096 1.958705 3.318418 4.967731 3.848322 13 C 4.524458 3.214818 3.647099 5.484560 3.335835 14 C 3.791619 3.144350 4.787525 6.165721 5.031103 15 C 3.392312 3.138695 4.339650 5.961725 5.256534 16 C 4.293244 5.823763 6.939301 6.827519 8.680984 17 H 2.154569 2.784832 4.689002 5.616206 5.816421 18 H 3.392264 4.692507 6.354569 6.821896 7.813375 19 H 3.391667 4.710191 5.160693 4.657904 6.980703 20 H 2.155106 2.816667 2.776893 2.401362 4.587708 21 H 2.090632 1.101939 2.424915 3.283733 3.134481 22 H 4.631286 4.004130 2.469969 1.087275 2.896605 23 H 3.841527 3.751844 2.542697 1.087715 3.891255 24 H 3.427885 3.194305 2.535039 1.087963 3.520962 25 H 5.299805 4.033055 2.449958 2.990618 1.088217 26 H 4.627248 3.224508 2.505596 3.343540 1.088723 27 H 5.008143 3.540762 2.528046 3.961206 1.081480 28 H 4.754359 4.074417 2.482985 3.278267 3.317168 29 H 4.126192 3.343519 2.500875 4.053737 3.359996 30 H 3.532848 3.344447 2.504953 3.343383 4.067452 31 H 5.291480 4.118720 4.710454 6.559771 4.382930 32 H 4.772765 3.480549 3.400529 5.281255 3.110537 33 H 4.937143 3.491928 3.753685 5.440305 2.947356 34 H 4.756016 4.079127 5.598079 7.107821 5.677123 35 H 4.158076 3.326089 4.791320 6.022511 4.737833 36 H 3.663117 3.455459 5.299876 6.484919 5.800323 37 H 3.252752 3.470069 4.909654 6.323668 6.028964 38 H 3.499951 3.275258 4.043828 5.648089 5.114964 39 H 4.452847 4.074260 5.183455 6.905836 5.846847 40 H 4.752494 6.263135 7.246810 6.852744 8.970487 41 H 4.750362 6.247777 7.210242 7.150266 9.023061 42 H 4.759445 6.261805 7.588438 7.616006 9.254549 11 12 13 14 15 11 C 0.000000 12 Si 3.936666 0.000000 13 C 4.059206 1.879720 0.000000 14 C 5.747591 1.889344 3.001972 0.000000 15 C 4.184454 1.887000 3.020046 3.129052 0.000000 16 C 7.175790 6.785978 8.568129 7.194919 6.353616 17 H 5.430529 2.758192 4.627668 2.654794 2.987849 18 H 6.833155 5.048744 6.922604 4.999760 4.686523 19 H 5.341664 6.197959 7.700406 7.101287 6.086111 20 H 3.256186 4.584453 5.762324 5.784793 4.954176 21 H 3.995160 2.432362 3.548338 2.988382 3.955280 22 H 3.583024 5.658956 5.875712 6.832442 6.769988 23 H 3.122469 5.555135 6.175915 6.868836 6.255973 24 H 3.988913 5.094709 5.834054 5.999276 6.214387 25 H 3.437536 4.909930 4.329564 6.110707 6.224152 26 H 4.054133 3.920438 3.519329 4.705652 5.579830 27 H 3.260816 3.709801 2.699604 4.955026 5.016254 28 H 1.087967 4.922234 4.780906 6.715046 5.213239 29 H 1.087525 3.569638 3.428817 5.447328 3.608834 30 H 1.088581 4.279378 4.766758 6.063401 4.179170 31 H 4.951456 2.433967 1.089320 3.144194 3.142540 32 H 3.392423 2.520288 1.085247 3.986130 3.254793 33 H 4.523901 2.513965 1.084864 3.201476 3.995673 34 H 6.377293 2.463505 3.098261 1.088709 3.336576 35 H 6.030564 2.489924 3.228289 1.088848 4.065612 36 H 6.266225 2.562619 3.999287 1.085694 3.411438 37 H 4.823261 2.540824 3.996140 3.350475 1.085138 38 H 3.453817 2.490308 3.308994 4.065446 1.088432 39 H 4.935220 2.469282 3.086227 3.387069 1.088253 40 H 7.613935 7.438437 9.197665 7.812672 7.199745 41 H 7.166937 7.144807 8.857836 7.750725 6.474890 42 H 7.891209 6.997035 8.838937 7.163428 6.511562 16 17 18 19 20 16 C 0.000000 17 H 4.554992 0.000000 18 H 2.619840 2.417513 0.000000 19 H 2.588434 4.839428 4.114758 0.000000 20 H 4.537046 4.272841 4.840724 2.417635 0.000000 21 H 6.201975 2.990918 4.963841 5.175633 3.346598 22 H 7.887797 6.572092 7.881165 5.661773 3.465130 23 H 6.484974 5.975479 6.859864 4.098345 2.072601 24 H 6.460820 5.327803 6.431712 4.452070 2.459581 25 H 9.301595 6.783302 8.663085 7.383687 4.970416 26 H 8.812204 5.713034 7.786771 7.263845 4.948829 27 H 9.230149 6.064103 8.183794 7.655612 5.299089 28 H 8.007135 6.494195 7.851885 5.974292 3.896453 29 H 7.605053 5.421147 6.979202 6.042279 4.083603 30 H 6.380004 5.263728 6.310110 4.532839 2.767578 31 H 9.124706 5.020855 7.290713 8.484249 6.687963 32 H 8.780700 5.230589 7.385416 7.684950 5.657984 33 H 9.125471 5.109861 7.479360 8.159966 6.095651 34 H 7.999694 3.460982 5.682799 8.035923 6.745308 35 H 7.732613 3.325729 5.643193 7.473280 6.000931 36 H 6.512815 2.025663 4.167568 6.751667 5.780814 37 H 5.541838 2.449857 3.763894 5.656966 4.948184 38 H 6.376304 3.679596 5.119531 5.809358 4.617117 39 H 7.272108 3.781274 5.459809 7.145605 6.026073 40 H 1.078983 5.228291 3.415893 2.547160 4.687974 41 H 1.079414 5.135329 3.283645 2.707109 4.772302 42 H 1.077649 4.523569 2.233816 3.622385 5.377332 21 22 23 24 25 21 H 0.000000 22 H 3.995439 0.000000 23 H 4.060590 1.738896 0.000000 24 H 3.013187 1.745732 1.762881 0.000000 25 H 4.031494 2.513886 3.810973 3.638581 0.000000 26 H 2.857728 3.237401 4.372785 3.545900 1.748141 27 H 3.685147 3.892955 4.760795 4.541948 1.744827 28 H 4.832601 3.473306 3.197400 4.311735 3.295095 29 H 4.271293 4.507508 4.184450 4.879103 3.834429 30 H 4.312285 4.018904 3.063117 4.144238 4.394241 31 H 4.444398 6.963935 7.223469 6.890918 5.345617 32 H 4.009037 5.603508 5.871896 5.821877 3.961220 33 H 3.517113 5.682088 6.270616 5.717855 3.913831 34 H 4.013502 7.732018 7.808617 7.013777 6.759974 35 H 2.826636 6.572673 6.848513 5.766403 5.777689 36 H 3.274159 7.252006 7.107999 6.190891 6.859617 37 H 4.232983 7.232066 6.533260 6.451251 6.993550 38 H 4.266397 6.438485 5.803617 6.061749 5.971103 39 H 4.799325 7.647608 7.240024 7.191655 6.824611 40 H 6.524782 7.866793 6.468396 6.385583 9.510899 41 H 6.776859 8.206455 6.683727 6.928846 9.609030 42 H 6.574960 8.684082 7.372446 7.196560 9.953792 26 27 28 29 30 26 H 0.000000 27 H 1.755639 0.000000 28 H 4.352803 3.457093 0.000000 29 H 4.290925 3.154946 1.751621 0.000000 30 H 4.918642 4.296955 1.752489 1.753656 0.000000 31 H 4.519429 3.654215 5.669830 4.183991 5.593773 32 H 3.612013 2.325990 3.986729 2.629763 4.187121 33 H 2.878943 2.316245 5.127204 4.057196 5.344489 34 H 5.386437 5.414092 7.324520 5.914672 6.732320 35 H 4.197615 4.743788 6.915855 5.832370 6.461846 36 H 5.458012 5.850337 7.284594 6.056036 6.418379 37 H 6.282782 5.919031 5.886410 4.400963 4.610579 38 H 5.636014 4.872323 4.437649 2.826691 3.352421 39 H 6.155927 5.428514 5.893310 4.185148 5.021932 40 H 9.055055 9.620578 8.371837 8.162815 6.834392 41 H 9.273782 9.519033 7.951478 7.566732 6.266646 42 H 9.312866 9.753649 8.787001 8.223469 7.145656 31 32 33 34 35 31 H 0.000000 32 H 1.747264 0.000000 33 H 1.748203 1.760165 0.000000 34 H 2.853909 4.122885 3.350099 0.000000 35 H 3.502169 4.245245 3.052535 1.748586 0.000000 36 H 4.138789 4.919079 4.255749 1.745344 1.751278 37 H 4.103987 4.308616 4.899578 3.623032 4.357894 38 H 3.571083 3.181219 4.320958 4.338107 4.904552 39 H 2.826155 3.354022 4.106018 3.234241 4.359315 40 H 9.829778 9.406927 9.667965 8.687230 8.233906 41 H 9.391063 8.962357 9.502144 8.502184 8.369976 42 H 9.299118 9.153120 9.405539 7.894736 7.739583 36 37 38 39 40 36 H 0.000000 37 H 3.277540 0.000000 38 H 4.391018 1.753694 0.000000 39 H 3.763740 1.748634 1.749880 0.000000 40 H 7.133727 6.450340 7.206679 8.162174 0.000000 41 H 7.136794 5.670478 6.351656 7.362219 1.774743 42 H 6.363633 5.593946 6.681672 7.342083 1.761706 41 42 41 H 0.000000 42 H 1.765118 0.000000 Interatomic angles: C1-C2-N3=121.4219 C2-N3-C4=119.2073 N3-C4-C5=121.5827 C2-C1-C6=121.4673 C1-C6-C7=121.7407 C6-C7-Si8=117.3922 C7-Si8-C9=111.2548 C7-Si8-C10=109.6701 C9-Si8-C10=104.7281 C7-Si8-C11=109.5024 C9-Si8-C11=109.8708 C10-Si8-C11=111.7543 C6-C7-Si12=112.3051 Si8-C7-Si12=116.5874 C7-Si12-C13=113.7458 C7-Si12-C14=109.5836 C13-Si12-C14=105.5896 C7-Si12-C15=109.3896 C13-Si12-C15=106.5989 C14-Si12-C15=111.9089 C2-N3-C16=121.0828 C4-N3-C16=119.7033 C2-C1-H17=117.6058 C6-C1-H17=120.912 C1-C2-H18=121.6085 N3-C2-H18=116.9689 N3-C4-H19=116.7417 C5-C4-H19=121.6753 C4-C5-H20=117.5434 C6-C7-H21=103.9308 Si8-C7-H21=102.0739 Si12-C7-H21=101.5673 Si8-C9-H22=108.3504 Si8-C9-H23=113.74 H22-C9-H23=106.164 Si8-C9-H24=113.1394 H22-C9-H24=106.7481 H23-C9-H24=108.2442 Si8-C10-H25=108.0954 Si8-C10-H26=112.175 H25-C10-H26=106.8402 Si8-C10-H27=114.3037 H25-C10-H27=107.0619 H26-C10-H27=107.9913 Si8-C11-H28=110.5718 Si8-C11-H29=111.934 H28-C11-H29=107.2516 Si8-C11-H30=112.1849 H28-C11-H30=107.2532 H29-C11-H30=107.3885 Si12-C13-H31=107.1009 Si12-C13-H32=113.7127 H31-C13-H32=106.931 Si12-C13-H33=113.2467 H31-C13-H33=107.0415 H32-C13-H33=108.406 Si12-C14-H34=108.6262 Si12-C14-H35=110.5536 H34-C14-H35=106.8357 Si12-C14-H36=116.315 H34-C14-H36=106.7729 H35-C14-H36=107.2889 Si12-C15-H37=114.7955 Si12-C15-H38=110.7627 H37-C15-H38=107.574 Si12-C15-H39=109.2238 H37-C15-H39=107.1364 H38-C15-H39=107.0121 N3-C16-H40=108.9615 N3-C16-H41=109.0457 H40-C16-H41=110.6215 N3-C16-H42=108.8028 H40-C16-H42=109.547 H41-C16-H42=109.8293 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.694881 -1.097724 -0.469736 2 6 0 -3.047352 -1.061601 -0.296239 3 7 0 -3.683846 0.080926 0.006307 4 6 0 -2.971756 1.211571 0.142745 5 6 0 -1.617629 1.227738 -0.023882 6 6 0 -0.910148 0.062327 -0.359645 7 6 0 0.611717 0.023736 -0.522616 8 14 0 1.603314 1.620231 -0.034043 9 6 0 0.846614 3.172523 -0.830552 10 6 0 3.347274 1.523112 -0.737192 11 6 0 1.615623 1.803618 1.839111 12 14 0 1.376388 -1.689596 0.039787 13 6 0 3.225517 -1.621085 0.370505 14 6 0 1.153619 -2.964735 -1.336445 15 6 0 0.560938 -2.241302 1.649579 16 6 0 -5.164779 0.108354 0.213015 17 1 0 -1.254013 -2.034756 -0.714853 18 1 0 -3.647757 -1.940679 -0.390032 19 1 0 -3.517672 2.097144 0.391180 20 1 0 -1.117759 2.156464 0.105076 21 1 0 0.760777 -0.015292 -1.613730 22 1 0 1.655424 3.845324 -1.105021 23 1 0 0.197931 3.735312 -0.163018 24 1 0 0.293531 2.958652 -1.742704 25 1 0 3.765590 2.527695 -0.743525 26 1 0 3.355937 1.171345 -1.767485 27 1 0 4.023410 0.901434 -0.166268 28 1 0 2.165891 2.695188 2.132333 29 1 0 2.091163 0.956039 2.327149 30 1 0 0.611587 1.894223 2.249856 31 1 0 3.530490 -2.616171 0.692087 32 1 0 3.501825 -0.934043 1.163845 33 1 0 3.809498 -1.378983 -0.511131 34 1 0 1.651791 -3.886424 -1.040468 35 1 0 1.634858 -2.626344 -2.252683 36 1 0 0.130734 -3.228153 -1.587544 37 1 0 -0.480609 -2.531077 1.556118 38 1 0 0.617195 -1.454834 2.399903 39 1 0 1.098203 -3.099978 2.047469 40 1 0 -5.593660 0.866571 -0.423673 41 1 0 -5.371699 0.321691 1.250708 42 1 0 -5.570101 -0.854895 -0.050031 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5540942 0.3070180 0.2282965 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1419.8858047753 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65735125 A.U. after 10 cycles Convg = 0.8927D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000293191 0.007881619 -0.000113741 2 6 -0.000060430 -0.000061290 -0.000022507 3 7 0.000130225 -0.000080045 -0.000075601 4 6 -0.000028834 -0.000031735 0.000127129 5 6 -0.000017006 0.000375224 -0.000200002 6 6 0.001235419 -0.014099284 0.000640229 7 6 -0.003688651 0.010631902 -0.000361163 8 14 -0.000087812 -0.000245904 0.000245273 9 6 -0.000045242 -0.000084095 -0.000031012 10 6 -0.000136465 -0.000032569 0.000055016 11 6 0.000092448 0.000014495 0.000015450 12 14 0.003083004 -0.004416711 -0.000004355 13 6 0.000089760 0.000097130 0.000038395 14 6 -0.000229723 -0.000124964 -0.000091660 15 6 -0.000132224 0.000056700 0.000180025 16 6 0.000007344 0.000059352 0.000023005 17 1 0.000217686 -0.000042811 0.000330292 18 1 0.000016167 0.000044684 0.000031087 19 1 -0.000005432 -0.000075334 0.000007244 20 1 0.000094945 -0.000089812 -0.000135459 21 1 -0.000126562 -0.000102555 -0.000102566 22 1 0.000000991 0.000020570 -0.000028849 23 1 -0.000080098 0.000094296 0.000083908 24 1 -0.000013435 0.000000396 -0.000038181 25 1 -0.000015562 0.000030900 -0.000035123 26 1 -0.000031905 -0.000020628 0.000008088 27 1 -0.000164787 -0.000135598 -0.000047854 28 1 0.000008330 0.000016355 -0.000018266 29 1 0.000048302 0.000029263 -0.000020015 30 1 0.000008099 -0.000012819 -0.000020702 31 1 0.000002199 0.000011071 -0.000029860 32 1 0.000082424 0.000018443 -0.000017749 33 1 0.000096412 0.000076083 -0.000064423 34 1 -0.000078355 0.000106955 -0.000058365 35 1 -0.000019315 -0.000002869 0.000061141 36 1 -0.000000139 0.000142177 -0.000232705 37 1 0.000071147 -0.000091391 -0.000069185 38 1 -0.000017936 -0.000107305 -0.000035678 39 1 -0.000012729 0.000129262 0.000011641 40 1 0.000000881 0.000010143 0.000029008 41 1 0.000000842 0.000018889 -0.000016340 42 1 -0.000000793 -0.000008194 -0.000015569 ------------------------------------------------------------------- Cartesian Forces: Max 0.014099284 RMS 0.001825284 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000248( 1) 3 N 2 0.000022( 2) 1 -0.001139( 42) 4 C 3 0.000136( 3) 2 -0.000370( 43) 1 0.000894( 82) 0 5 C 4 0.000339( 4) 3 0.000001( 44) 2 0.000639( 83) 0 6 C 1 -0.000186( 5) 2 -0.001949( 45) 3 0.000635( 84) 0 7 C 6 0.000478( 6) 1 0.002649( 46) 2 0.000213( 85) 0 8 Si 7 -0.000394( 7) 6 0.001083( 47) 1 -0.000235( 86) 0 9 C 8 -0.000083( 8) 7 -0.000498( 48) 6 -0.000449( 87) 0 10 C 8 0.000007( 9) 7 -0.001260( 49) 6 -0.000934( 88) 0 11 C 8 -0.000006( 10) 7 0.000671( 50) 6 -0.000096( 89) 0 12 Si 7 -0.000160( 11) 6 0.003708( 51) 1 -0.016922( 90) 0 13 C 12 0.000045( 12) 7 -0.001334( 52) 6 -0.000254( 91) 0 14 C 12 0.000333( 13) 7 0.000588( 53) 6 0.001185( 92) 0 15 C 12 0.000070( 14) 7 0.000411( 54) 6 0.000146( 93) 0 16 C 3 0.000019( 15) 2 -0.000025( 55) 1 -0.000125( 94) 0 17 H 1 -0.000346( 16) 2 -0.000385( 56) 3 -0.000073( 95) 0 18 H 2 0.000002( 17) 1 0.000071( 57) 6 -0.000077( 96) 0 19 H 4 0.000000( 18) 3 -0.000019( 58) 2 0.000136( 97) 0 20 H 5 0.000144( 19) 4 0.000163( 59) 3 0.000159( 98) 0 21 H 7 -0.000043( 20) 6 0.000245( 60) 1 -0.000295( 99) 0 22 H 9 0.000028( 21) 8 -0.000013( 61) 7 0.000041( 100) 0 23 H 9 -0.000030( 22) 8 0.000099( 62) 7 -0.000260( 101) 0 24 H 9 -0.000010( 23) 8 -0.000043( 63) 7 -0.000063( 102) 0 25 H 10 0.000002( 24) 8 0.000091( 64) 7 -0.000043( 103) 0 26 H 10 -0.000003( 25) 8 -0.000021( 65) 7 -0.000071( 104) 0 27 H 10 0.000194( 26) 8 -0.000121( 66) 7 0.000154( 105) 0 28 H 11 0.000013( 27) 8 -0.000044( 67) 7 -0.000014( 106) 0 29 H 11 -0.000043( 28) 8 -0.000002( 68) 7 0.000080( 107) 0 30 H 11 -0.000016( 29) 8 0.000040( 69) 7 -0.000009( 108) 0 31 H 13 0.000001( 30) 12 0.000055( 70) 7 0.000035( 109) 0 32 H 13 0.000055( 31) 12 -0.000001( 71) 7 -0.000126( 110) 0 33 H 13 0.000108( 32) 12 0.000019( 72) 7 0.000162( 111) 0 34 H 14 0.000034( 33) 12 0.000251( 73) 7 -0.000138( 112) 0 35 H 14 -0.000038( 34) 12 0.000061( 74) 7 -0.000081( 113) 0 36 H 14 -0.000168( 35) 12 0.000360( 75) 7 0.000229( 114) 0 37 H 15 -0.000101( 36) 12 0.000162( 76) 7 -0.000077( 115) 0 38 H 15 0.000041( 37) 12 0.000130( 77) 7 -0.000166( 116) 0 39 H 15 -0.000070( 38) 12 -0.000167( 78) 7 -0.000144( 117) 0 40 H 16 0.000018( 39) 3 0.000050( 79) 2 0.000010( 118) 0 41 H 16 -0.000021( 40) 3 -0.000021( 80) 2 0.000015( 119) 0 42 H 16 -0.000005( 41) 3 -0.000030( 81) 2 0.000016( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.016921941 RMS 0.001644197 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 17 out of a maximum of 130 on scan point 18 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 13 14 15 16 17 Trust test= 4.51D-03 RLast= 1.70D-01 DXMaxT set to 1.23D-01 Eigenvalues --- -0.00043 0.00217 0.00442 0.00474 0.00650 Eigenvalues --- 0.00873 0.01327 0.02478 0.03630 0.04166 Eigenvalues --- 0.04785 0.07341 0.07734 0.07788 0.07863 Eigenvalues --- 0.08073 0.08239 0.08253 0.08332 0.08541 Eigenvalues --- 0.09073 0.09261 0.09373 0.09500 0.09596 Eigenvalues --- 0.10531 0.11052 0.13005 0.13511 0.15869 Eigenvalues --- 0.17161 0.17780 0.17880 0.18323 0.18738 Eigenvalues --- 0.18837 0.19526 0.19725 0.19929 0.20183 Eigenvalues --- 0.20621 0.21040 0.21761 0.22060 0.22761 Eigenvalues --- 0.23252 0.24457 0.26570 0.28343 0.29236 Eigenvalues --- 0.29948 0.30200 0.30285 0.30683 0.31175 Eigenvalues --- 0.31604 0.31717 0.31912 0.32373 0.32596 Eigenvalues --- 0.33086 0.33184 0.33336 0.33695 0.33899 Eigenvalues --- 0.34066 0.34208 0.34475 0.35113 0.35156 Eigenvalues --- 0.35548 0.36045 0.36404 0.36820 0.37616 Eigenvalues --- 0.38115 0.38352 0.38382 0.38407 0.38447 Eigenvalues --- 0.38479 0.38508 0.38530 0.38593 0.38623 Eigenvalues --- 0.38676 0.38822 0.39037 0.39276 0.39290 Eigenvalues --- 0.39489 0.39813 0.40163 0.40593 0.40734 Eigenvalues --- 0.40837 0.41171 0.41250 0.41312 0.41611 Eigenvalues --- 0.42978 0.43883 0.45785 0.47260 0.49074 Eigenvalues --- 0.50304 0.51725 0.52235 0.55643 0.56558 Eigenvalues --- 0.61502 0.65667 0.68440 0.76523 0.83510 Eigenvalues --- 1.00386 2.14768 3.48431 24.157051000.00000 RFO step: Lambda=-4.56536932D-04. Quartic linear search produced a step of -0.50110. Maximum step size ( 0.123) exceeded in Quadratic search. -- Step size scaled by 0.031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57765 -0.00025 0.00020 0.00007 0.00026 2.57791 r2 2.53676 0.00002 -0.00002 0.00007 0.00005 2.53681 r3 2.53818 0.00014 -0.00014 0.00002 -0.00012 2.53806 r4 2.57841 0.00034 0.00003 -0.00005 -0.00002 2.57839 r5 2.65481 -0.00019 -0.00010 -0.00017 -0.00027 2.65454 r6 2.89327 0.00048 0.00095 -0.00010 0.00085 2.89412 r7 3.66956 -0.00039 -0.00038 -0.00043 -0.00080 3.66875 r8 3.59378 -0.00008 -0.00048 -0.00039 -0.00087 3.59291 r9 3.55813 0.00001 0.00008 0.00079 0.00087 3.55901 r10 3.55675 -0.00001 -0.00015 0.00010 -0.00005 3.55670 r11 3.70142 -0.00016 -0.00050 -0.00080 -0.00130 3.70012 r12 3.55216 0.00004 0.00006 0.00005 0.00011 3.55227 r13 3.57034 0.00033 0.00110 -0.00027 0.00083 3.57117 r14 3.56591 0.00007 -0.00056 0.00055 0.00000 3.56591 r15 2.82616 0.00002 0.00007 0.00005 0.00012 2.82628 r16 2.01100 -0.00035 -0.00034 -0.00020 -0.00054 2.01047 r17 2.01950 0.00000 -0.00001 0.00000 -0.00002 2.01948 r18 2.02120 0.00000 0.00000 -0.00001 0.00000 2.02119 r19 2.00795 0.00014 -0.00009 0.00018 0.00008 2.00803 r20 2.08236 -0.00004 -0.00006 -0.00004 -0.00010 2.08227 r21 2.05465 0.00003 0.00014 -0.00005 0.00009 2.05475 r22 2.05548 -0.00003 -0.00021 -0.00023 -0.00045 2.05504 r23 2.05595 -0.00001 0.00010 0.00020 0.00030 2.05625 r24 2.05643 0.00000 0.00006 -0.00027 -0.00021 2.05622 r25 2.05739 0.00000 0.00006 -0.00015 -0.00009 2.05729 r26 2.04370 0.00019 -0.00015 0.00051 0.00037 2.04407 r27 2.05596 0.00001 0.00002 0.00004 0.00006 2.05602 r28 2.05512 -0.00004 -0.00003 0.00009 0.00007 2.05519 r29 2.05712 -0.00002 0.00002 -0.00009 -0.00007 2.05705 r30 2.05852 0.00000 0.00000 -0.00002 -0.00002 2.05849 r31 2.05082 0.00005 -0.00009 0.00011 0.00003 2.05085 r32 2.05010 0.00011 0.00014 -0.00010 0.00004 2.05013 r33 2.05736 0.00003 -0.00009 0.00005 -0.00004 2.05732 r34 2.05763 -0.00004 -0.00001 0.00010 0.00009 2.05771 r35 2.05167 -0.00017 -0.00009 -0.00025 -0.00034 2.05133 r36 2.05061 -0.00010 -0.00019 0.00004 -0.00015 2.05046 r37 2.05684 0.00004 0.00026 0.00010 0.00035 2.05719 r38 2.05650 -0.00007 -0.00002 -0.00010 -0.00012 2.05638 r39 2.03898 0.00002 0.00007 -0.00006 0.00001 2.03899 r40 2.03980 -0.00002 -0.00009 0.00008 0.00000 2.03979 r41 2.03646 -0.00001 -0.00002 -0.00003 -0.00004 2.03642 a1 2.11921 -0.00114 0.00019 0.00010 0.00030 2.11951 a2 2.08056 -0.00037 0.00006 0.00018 0.00024 2.08080 a3 2.12202 0.00000 -0.00025 -0.00020 -0.00045 2.12156 a4 2.12001 -0.00195 -0.00025 -0.00036 -0.00062 2.11939 a5 2.12478 0.00265 0.00224 0.00152 0.00377 2.12854 a6 2.04888 0.00108 0.00060 -0.00137 -0.00077 2.04811 a7 1.94176 -0.00050 -0.00015 -0.00250 -0.00265 1.93911 a8 1.91410 -0.00126 -0.00020 -0.00081 -0.00101 1.91309 a9 1.91118 0.00067 0.00099 0.00086 0.00186 1.91303 a10 1.96009 0.00371 0.00257 0.00320 0.00577 1.96587 a11 1.98524 -0.00133 -0.00119 -0.00189 -0.00307 1.98217 a12 1.91259 0.00059 0.00127 0.00100 0.00227 1.91486 a13 1.90921 0.00041 -0.00008 -0.00010 -0.00018 1.90903 a14 2.11329 -0.00002 0.00009 -0.00018 -0.00009 2.11321 a15 2.05261 -0.00039 -0.00054 -0.00009 -0.00063 2.05198 a16 2.12247 0.00007 0.00002 0.00010 0.00012 2.12259 a17 2.03753 -0.00002 0.00006 0.00001 0.00007 2.03760 a18 2.05152 0.00016 0.00025 0.00039 0.00064 2.05216 a19 1.81393 0.00025 -0.00034 0.00020 -0.00014 1.81379 a20 1.89107 -0.00001 -0.00062 0.00117 0.00055 1.89162 a21 1.98514 0.00010 0.00292 0.00140 0.00432 1.98945 a22 1.97465 -0.00004 -0.00207 -0.00219 -0.00426 1.97039 a23 1.88662 0.00009 -0.00007 0.00162 0.00155 1.88817 a24 1.95782 -0.00002 -0.00092 0.00241 0.00149 1.95931 a25 1.99498 -0.00012 0.00112 -0.00371 -0.00259 1.99239 a26 1.92984 -0.00004 -0.00036 -0.00034 -0.00069 1.92915 a27 1.95362 0.00000 -0.00025 -0.00063 -0.00088 1.95274 a28 1.95800 0.00004 0.00051 0.00111 0.00162 1.95961 a29 1.86926 0.00005 -0.00034 0.00030 -0.00004 1.86923 a30 1.98466 0.00000 0.00027 -0.00067 -0.00040 1.98426 a31 1.97653 0.00002 0.00005 0.00063 0.00068 1.97721 a32 1.89588 0.00025 -0.00028 0.00113 0.00086 1.89674 a33 1.92952 0.00006 0.00159 -0.00252 -0.00093 1.92859 a34 2.03008 0.00036 -0.00026 0.00172 0.00145 2.03153 a35 2.00356 0.00016 0.00080 0.00041 0.00121 2.00477 a36 1.93317 0.00013 -0.00110 0.00192 0.00082 1.93400 a37 1.90632 -0.00017 0.00004 -0.00198 -0.00193 1.90438 a38 1.90174 0.00005 0.00015 -0.00004 0.00011 1.90185 a39 1.90321 -0.00002 -0.00012 0.00015 0.00003 1.90324 a40 1.89897 -0.00003 -0.00006 -0.00011 -0.00018 1.89879 d1 -0.00179 0.00089 0.00047 0.00006 0.00054 -0.00125 d2 0.00451 0.00064 0.00024 0.00022 0.00046 0.00497 d3 -0.01710 0.00063 0.00042 0.00056 0.00097 -0.01612 d4 3.11766 0.00021 0.00015 0.00137 0.00152 3.11918 d6 5.42065 -0.00045 -0.00432 -0.00623 -0.01055 5.41010 d7 3.40676 -0.00093 -0.00132 -0.00819 -0.00952 3.39724 d8 1.26058 -0.00010 -0.00223 -0.00666 -0.00889 1.25169 d10 3.45598 -0.00025 -0.00467 0.00330 -0.00136 3.45462 d11 1.39800 0.00118 -0.00290 0.00488 0.00198 1.39998 d12 5.53393 0.00015 -0.00525 0.00281 -0.00244 5.53149 d13 3.15613 -0.00012 -0.00225 0.00175 -0.00050 3.15563 d14 3.14879 -0.00007 -0.00005 -0.00025 -0.00030 3.14849 d15 3.12970 -0.00008 -0.00046 -0.00011 -0.00057 3.12913 d16 3.14929 0.00014 0.00045 0.00029 0.00074 3.15003 d17 3.14802 0.00016 0.00021 -0.00003 0.00017 3.14819 d18 7.66146 -0.00030 -0.00230 -0.00102 -0.00333 7.65813 d19 3.77886 0.00004 -0.01168 -0.01469 -0.02638 3.75248 d20 1.72296 -0.00026 -0.01301 -0.01656 -0.02957 1.69339 d21 5.84111 -0.00006 -0.01348 -0.01512 -0.02860 5.81252 d22 2.82023 -0.00004 0.00378 -0.03546 -0.03168 2.78854 d23 0.76884 -0.00007 0.00460 -0.03809 -0.03349 0.73535 d24 4.89882 0.00015 0.00460 -0.03649 -0.03189 4.86692 d25 3.14354 -0.00001 0.00242 -0.00846 -0.00604 3.13750 d26 1.05765 0.00008 0.00309 -0.00774 -0.00465 1.05299 d27 5.23237 -0.00001 0.00291 -0.00800 -0.00509 5.22728 d28 3.12224 0.00003 -0.00103 0.00741 0.00639 3.12862 d29 1.06450 -0.00013 -0.00100 0.00762 0.00662 1.07112 d30 5.17765 0.00016 -0.00114 0.00815 0.00701 5.18466 d31 3.06482 -0.00014 -0.03725 0.03322 -0.00403 3.06079 d32 1.02413 -0.00008 -0.03761 0.03424 -0.00338 1.02075 d33 5.16665 0.00023 -0.03909 0.03648 -0.00261 5.16404 d34 1.20652 -0.00008 -0.02091 0.03620 0.01529 1.22181 d35 -0.92387 -0.00017 -0.02063 0.03391 0.01327 -0.91060 d36 3.30649 -0.00014 -0.01964 0.03422 0.01458 3.32108 d37 -2.21405 0.00001 0.01817 -0.02858 -0.01041 -2.22446 d38 1.96016 0.00002 0.01801 -0.02862 -0.01061 1.94955 d39 -0.13036 0.00002 0.01854 -0.02932 -0.01078 -0.14113 d5 9.61262 -0.00023 -0.00235 -0.00025 -0.00260 9.61002 d9 5.75959 -0.01692 0.00000 0.00000 0.00000 5.75959 Item Value Threshold Converged? Maximum Force 0.003708 0.002500 NO RMS Force 0.000565 0.001667 YES Maximum Displacement 0.033488 0.010000 NO RMS Displacement 0.007748 0.006667 NO Predicted change in Energy=-4.864098D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.364173( 1) 3 3 N 2 1.342423( 2) 1 121.439( 42) 4 4 C 3 1.343083( 3) 2 119.221( 43) 1 -0.072( 82) 0 5 5 C 4 1.364423( 4) 3 121.557( 44) 2 0.285( 83) 0 6 6 C 1 1.404721( 5) 2 121.432( 45) 3 -0.924( 84) 0 7 7 C 6 1.531503( 6) 1 121.957( 46) 2 178.716( 85) 0 8 8 Si 7 1.941421( 7) 6 117.348( 47) 1 550.613( 86) 0 9 9 C 8 1.901285( 8) 7 111.103( 48) 6 309.976( 87) 0 10 10 C 8 1.883344( 9) 7 109.612( 49) 6 194.647( 88) 0 11 11 C 8 1.882125( 10) 7 109.609( 50) 6 71.717( 89) 0 12 12 Si 7 1.958018( 11) 6 112.636( 51) 1 330.000( 90) 0 13 13 C 12 1.879780( 12) 7 113.570( 52) 6 197.935( 91) 0 14 14 C 12 1.889781( 13) 7 109.713( 53) 6 80.213( 92) 0 15 15 C 12 1.886997( 14) 7 109.379( 54) 6 316.931( 93) 0 16 16 C 3 1.495604( 15) 2 121.078( 55) 1 180.804( 94) 0 17 17 H 1 1.063893( 16) 2 117.570( 56) 3 180.395( 95) 0 18 18 H 2 1.068665( 17) 1 121.615( 57) 6 179.286( 96) 0 19 19 H 4 1.069570( 18) 3 116.746( 58) 2 180.483( 97) 0 20 20 H 5 1.062604( 19) 4 117.580( 59) 3 180.378( 98) 0 21 21 H 7 1.101887( 20) 6 103.923( 60) 1 438.779( 99) 0 22 22 H 9 1.087325( 21) 8 108.382( 61) 7 215.001(100) 0 23 23 H 9 1.087478( 22) 8 113.987( 62) 7 97.024(101) 0 24 24 H 9 1.088121( 23) 8 112.895( 63) 7 333.033(102) 0 25 25 H 10 1.088105( 24) 8 108.184( 64) 7 159.772(103) 0 26 26 H 10 1.088673( 25) 8 112.260( 65) 7 42.132(104) 0 27 27 H 10 1.081674( 26) 8 114.155( 66) 7 278.854(105) 0 28 28 H 11 1.087997( 27) 8 110.532( 67) 7 179.766(106) 0 29 29 H 11 1.087560( 28) 8 111.883( 68) 7 60.332(107) 0 30 30 H 11 1.088545( 29) 8 112.278( 69) 7 299.501(108) 0 31 31 H 13 1.089308( 30) 12 107.099( 70) 7 179.257(109) 0 32 32 H 13 1.085262( 31) 12 113.690( 71) 7 61.371(110) 0 33 33 H 13 1.084884( 32) 12 113.286( 72) 7 297.059(111) 0 34 34 H 14 1.088689( 33) 12 108.675( 73) 7 175.370(112) 0 35 35 H 14 1.088895( 34) 12 110.500( 74) 7 58.485(113) 0 36 36 H 14 1.085515( 35) 12 116.398( 75) 7 295.878(114) 0 37 37 H 15 1.085056( 36) 12 114.865( 76) 7 70.005(115) 0 38 38 H 15 1.088618( 37) 12 110.810( 77) 7 -52.174(116) 0 39 39 H 15 1.088189( 38) 12 109.113( 78) 7 190.284(117) 0 40 40 H 16 1.078989( 39) 3 108.968( 79) 2 -127.452(118) 0 41 41 H 16 1.079412( 40) 3 109.047( 80) 2 111.701(119) 0 42 42 H 16 1.077626( 41) 3 108.793( 81) 2 -8.086(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.364173 3 7 0 1.145351 0.000000 2.064366 4 6 0 2.316153 -0.001468 1.406268 5 6 0 2.368938 0.002817 0.042874 6 6 0 1.198435 0.019323 -0.732544 7 6 0 1.213093 -0.009570 -2.263704 8 14 0 2.924662 -0.296394 -3.133981 9 6 0 4.248588 0.881863 -2.445639 10 6 0 2.788156 0.147909 -4.959069 11 6 0 3.465211 -2.082801 -2.891178 12 14 0 -0.318966 -0.970663 -3.013991 13 6 0 -0.077315 -1.489394 -4.804549 14 6 0 -1.837951 0.153595 -3.015968 15 6 0 -0.609867 -2.552713 -2.027457 16 6 0 1.135992 -0.017982 3.559832 17 1 0 -0.943063 0.006506 -0.492400 18 1 0 -0.910054 -0.003333 1.924383 19 1 0 3.203741 -0.009470 2.003012 20 1 0 3.329078 -0.004877 -0.412319 21 1 0 0.978424 1.028076 -2.550717 22 1 0 4.916626 1.158870 -3.257593 23 1 0 4.875694 0.440240 -1.674720 24 1 0 3.829908 1.806962 -2.054607 25 1 0 3.790874 0.330849 -5.339938 26 1 0 2.218285 1.061520 -5.119606 27 1 0 2.352278 -0.629167 -5.572404 28 1 0 4.422137 -2.261336 -3.377138 29 1 0 2.751441 -2.783822 -3.317658 30 1 0 3.583966 -2.338745 -1.839835 31 1 0 -0.977933 -2.021670 -5.108130 32 1 0 0.756278 -2.168241 -4.953150 33 1 0 0.039927 -0.650237 -5.482077 34 1 0 -2.656317 -0.366999 -3.510440 35 1 0 -1.643863 1.055820 -3.593905 36 1 0 -2.207701 0.466992 -2.044675 37 1 0 -0.985958 -2.400234 -1.021151 38 1 0 0.306685 -3.135163 -1.951477 39 1 0 -1.336631 -3.170594 -2.551091 40 1 0 1.748342 0.792276 3.924149 41 1 0 1.517981 -0.967391 3.903107 42 1 0 0.122782 0.114016 3.902263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364173 0.000000 3 N 2.360812 1.342423 0.000000 4 C 2.709641 2.316536 1.343083 0.000000 5 C 2.369327 2.712509 2.362965 1.364423 0.000000 6 C 1.404721 2.415128 2.797480 2.413347 1.404144 7 C 2.568276 3.825334 4.328610 3.832167 2.580006 8 Si 4.296898 5.373535 5.502418 4.590330 3.238945 9 C 4.980897 5.774327 5.545079 4.399065 3.240140 10 C 5.691051 6.912241 7.214521 6.384561 5.021576 11 C 4.970378 5.869732 5.854675 4.911244 3.763014 12 Si 3.182463 4.495803 5.373650 5.236591 4.185321 13 C 5.030702 6.346447 7.134086 6.820327 5.631017 14 C 3.535211 4.752608 5.893511 6.069332 5.203571 15 C 3.316453 4.288523 5.132265 5.182751 4.437373 16 C 3.736738 2.472190 1.495604 2.455787 3.726873 17 H 1.063893 2.082372 3.301298 3.771935 3.354978 18 H 2.128723 1.068665 2.060169 3.267546 3.780463 19 H 3.778373 3.266828 2.059326 1.069570 2.130538 20 H 3.354517 3.773420 3.301916 2.081655 1.062604 21 H 2.918975 4.164207 4.731152 4.302001 3.116311 22 H 6.010665 6.846671 6.624857 5.464471 4.326691 23 H 5.174060 5.762037 5.300003 4.029746 3.070065 24 H 4.706879 5.442551 5.238119 4.188022 3.128705 25 H 6.557067 7.708780 7.869686 6.913504 5.577111 26 H 5.679611 6.934479 7.340807 6.612606 5.272072 27 H 6.081180 7.351541 7.757111 7.006938 5.650754 28 H 6.006163 6.866510 6.742471 5.694132 4.586774 29 H 5.130979 6.102428 6.268602 5.499678 4.382333 30 H 4.658275 5.346045 5.163269 4.196117 3.240956 31 H 5.580008 6.850854 7.748559 7.574272 6.467838 32 H 5.459572 6.721740 7.355146 6.897124 5.681058 33 H 5.520649 6.877175 7.654643 7.283639 6.031239 34 H 4.417454 5.563502 6.757649 7.002363 6.165710 35 H 4.090623 5.329125 6.396131 6.465394 5.517023 36 H 3.045115 4.088064 5.324027 5.709091 5.051628 37 H 2.788545 3.524628 4.452416 4.748724 4.261705 38 H 3.705613 4.573493 5.163294 5.013229 4.251734 39 H 4.283377 5.212345 6.124977 6.248750 5.525435 40 H 4.368449 3.199669 2.109525 2.700401 4.009076 41 H 4.298181 3.112282 2.110846 2.793616 4.070238 42 H 3.905859 2.543616 2.106304 3.324786 4.466819 6 7 8 9 10 6 C 0.000000 7 C 1.531503 0.000000 8 Si 2.974296 1.941421 0.000000 9 C 3.603069 3.168908 1.901285 0.000000 10 C 4.517439 3.125798 1.883344 2.998146 0.000000 11 C 3.770530 3.124747 1.882125 3.098614 3.116191 12 Si 2.913345 1.958018 3.315140 4.961595 3.832589 13 C 4.526034 3.211062 3.636744 5.468158 3.303871 14 C 3.801538 3.146648 4.785279 6.156428 5.017622 15 C 3.400313 3.137925 4.336850 5.964543 5.237774 16 C 4.292993 5.824053 6.934262 6.823757 8.679219 17 H 2.154958 2.790481 4.693505 5.615570 5.821779 18 H 3.391976 4.695516 6.354367 6.818523 7.815469 19 H 3.391954 4.708242 5.152563 4.655822 6.976249 20 H 2.154708 2.811590 2.766944 2.401291 4.581362 21 H 2.090871 1.101887 2.425337 3.275117 3.138468 22 H 4.636742 4.008643 2.470019 1.087325 2.906449 23 H 3.819306 3.736827 2.545309 1.087478 3.902592 24 H 3.445018 3.192370 2.531526 1.088121 3.503370 25 H 5.295835 4.027909 2.451531 2.981624 1.088105 26 H 4.623048 3.211513 2.507111 3.362217 1.088673 27 H 5.017583 3.553750 2.526711 3.956749 1.081674 28 H 4.752634 4.075309 2.482449 3.282911 3.313135 29 H 4.117313 3.342724 2.500208 4.054518 3.360153 30 H 3.532327 3.350486 2.506130 3.343805 4.067724 31 H 5.296034 4.115811 4.701498 6.544912 4.348876 32 H 4.774354 3.478744 3.393387 5.271335 3.081090 33 H 4.934421 3.484924 3.736369 5.411110 2.909182 34 H 4.767081 4.080985 5.594107 7.097265 5.657379 35 H 4.164177 3.326663 4.786589 6.005810 4.725544 36 H 3.677480 3.460769 5.301934 6.482019 5.792590 37 H 3.272480 3.477792 4.917636 6.340489 6.020313 38 H 3.497400 3.269311 4.038654 5.649716 5.097242 39 H 4.461978 4.071334 5.172949 6.901319 5.815900 40 H 4.752331 6.262506 7.237827 6.843498 8.967050 41 H 4.750261 6.248195 7.207607 7.154197 9.021940 42 H 4.758932 6.262844 7.584702 7.609713 9.253571 11 12 13 14 15 11 C 0.000000 12 Si 3.946128 0.000000 13 C 4.069719 1.879780 0.000000 14 C 5.756784 1.889781 2.999711 0.000000 15 C 4.192028 1.886997 3.021010 3.132004 0.000000 16 C 7.162700 6.799975 8.579046 7.219067 6.378925 17 H 5.436195 2.775388 4.645628 2.681577 3.002836 18 H 6.830575 5.066819 6.941207 5.029184 4.712376 19 H 5.321669 6.205133 7.700545 7.115856 6.103800 20 H 3.237444 4.583630 5.753172 5.788116 4.961394 21 H 3.997196 2.427508 3.540055 2.985488 3.952027 22 H 3.570615 5.657355 5.860531 6.833247 6.769875 23 H 3.136075 5.546962 6.168599 6.852309 6.258880 24 H 3.995386 5.084168 5.804699 5.981844 6.222468 25 H 3.453721 4.898443 4.308459 6.092284 6.217233 26 H 4.050614 3.873115 3.446187 4.658612 5.533761 27 H 3.246636 3.714517 2.689333 4.970523 5.004097 28 H 1.087997 4.927044 4.783144 6.719452 5.218007 29 H 1.087560 3.578709 3.447934 5.457284 3.607828 30 H 1.088545 4.299205 4.787056 6.082123 4.203477 31 H 4.965898 2.433982 1.089308 3.138239 3.147701 32 H 3.405489 2.520055 1.085262 3.984171 3.251746 33 H 4.527424 2.514542 1.084884 3.202227 3.997004 34 H 6.387532 2.464565 3.096084 1.088689 3.341338 35 H 6.037168 2.489635 3.224568 1.088895 4.067483 36 H 6.276938 2.563932 3.997861 1.085515 3.416429 37 H 4.838458 2.541646 3.996168 3.350706 1.085056 38 H 3.459305 2.491072 3.316026 4.067989 1.088618 39 H 4.935245 2.467715 3.080647 3.393768 1.088189 40 H 7.593576 7.451141 9.204847 7.838025 7.222999 41 H 7.155288 7.156859 8.867961 7.771261 6.497120 42 H 7.883443 7.014716 8.855481 7.190825 6.542920 16 17 18 19 20 16 C 0.000000 17 H 4.554521 0.000000 18 H 2.619391 2.417029 0.000000 19 H 2.588310 4.839764 4.114551 0.000000 20 H 4.537376 4.272906 4.840497 2.418585 0.000000 21 H 6.201442 2.995394 4.965549 5.173489 3.341454 22 H 7.883873 6.581047 7.883767 5.654464 3.459798 23 H 6.449487 5.953481 6.828264 4.064896 2.045436 24 H 6.489186 5.335108 6.448005 4.489519 2.496137 25 H 9.293869 6.783360 8.659144 7.374243 4.960585 26 H 8.813020 5.702473 7.780630 7.269789 4.952738 27 H 9.233127 6.088496 8.199774 7.648264 5.288701 28 H 7.997058 6.500014 7.850921 5.958305 3.882852 29 H 7.586793 5.423778 6.972565 6.017569 4.061675 30 H 6.366704 5.273497 6.310285 4.509719 2.747674 31 H 9.144234 5.041792 7.316729 8.491389 6.683445 32 H 8.788553 5.245529 7.400267 7.683656 5.649655 33 H 9.130018 5.127811 7.495105 8.151494 6.077619 34 H 8.030702 3.490460 5.720052 8.053959 6.749402 35 H 7.749620 3.348360 5.666727 7.480614 5.998142 36 H 6.544157 2.054487 4.202204 6.774548 5.791647 37 H 5.582401 2.464511 3.798298 5.693408 4.972720 38 H 6.385852 3.682508 5.129436 5.813853 4.615470 39 H 7.307271 3.806189 5.499398 7.165720 6.030336 40 H 1.078989 5.231348 3.420398 2.540030 4.683923 41 H 1.079412 5.130858 3.277211 2.714730 4.778013 42 H 1.077626 4.523345 2.234397 3.621424 5.376810 21 22 23 24 25 21 H 0.000000 22 H 4.003275 0.000000 23 H 4.037529 1.738847 0.000000 24 H 2.997290 1.745896 1.762360 0.000000 25 H 4.021909 2.507807 3.823954 3.601920 0.000000 26 H 2.852641 3.279880 4.394889 3.542207 1.747988 27 H 3.710056 3.889898 4.764788 4.526921 1.745060 28 H 4.833462 3.457835 3.225283 4.318666 3.312175 29 H 4.273447 4.498495 4.195983 4.881976 3.856322 30 H 4.316211 4.002415 3.068971 4.158545 4.406843 31 H 4.434934 6.948823 7.219020 6.862780 5.322556 32 H 4.004681 5.590445 5.875531 5.800947 3.950169 33 H 3.505764 5.657154 6.250580 5.670038 3.879735 34 H 4.009818 7.729273 7.794401 6.994045 6.737976 35 H 2.822303 6.569911 6.823989 5.735487 5.754179 36 H 3.274491 7.259883 7.093101 6.184524 6.845451 37 H 4.236942 7.246336 6.546328 6.477738 6.994917 38 H 4.259446 6.433989 5.808266 6.070283 5.969463 39 H 4.794612 7.638496 7.238725 7.191362 6.806547 40 H 6.524743 7.858106 6.422741 6.411555 9.497798 41 H 6.776788 8.206546 6.660917 6.966807 9.606527 42 H 6.573324 8.679643 7.334804 7.217559 9.945864 26 27 28 29 30 26 H 0.000000 27 H 1.755393 0.000000 28 H 4.351383 3.430377 0.000000 29 H 4.279945 3.144161 1.751501 0.000000 30 H 4.917701 4.286232 1.752661 1.753612 0.000000 31 H 4.440946 3.639357 5.675784 4.206530 5.620783 32 H 3.549159 2.302051 3.991366 2.652254 4.209231 33 H 2.794055 2.314210 5.121540 4.072984 5.355109 34 H 5.328398 5.422771 7.328764 5.926385 6.754245 35 H 4.152587 4.766841 6.917143 5.842761 6.475339 36 H 5.421994 5.868547 7.292049 6.064765 6.438752 37 H 6.248860 5.915607 5.900632 4.403321 4.643084 38 H 5.594945 4.855469 4.442187 2.822538 3.374510 39 H 6.094710 5.403261 5.888337 4.177266 5.040846 40 H 9.059958 9.621318 8.353593 8.138702 6.811485 41 H 9.274495 9.518181 7.944204 7.547205 6.255421 42 H 9.310372 9.761777 8.781596 8.211856 7.139154 31 32 33 34 35 31 H 0.000000 32 H 1.747280 0.000000 33 H 1.748343 1.759902 0.000000 34 H 2.847371 4.119670 3.352209 0.000000 35 H 3.493892 4.242969 3.051388 1.748269 0.000000 36 H 4.134068 4.918216 4.256261 1.745068 1.750642 37 H 4.104482 4.306951 4.900488 3.622251 4.358465 38 H 3.585326 3.185453 4.325638 4.344246 4.905767 39 H 2.826153 3.339891 4.103387 3.243773 4.363993 40 H 9.845452 9.410383 9.668330 8.718833 8.252130 41 H 9.409755 8.969701 9.506151 8.529122 8.384261 42 H 9.325230 9.166699 9.415773 7.931137 7.758903 36 37 38 39 40 36 H 0.000000 37 H 3.280433 0.000000 38 H 4.393899 1.754011 0.000000 39 H 3.774553 1.748469 1.749651 0.000000 40 H 7.168190 6.490340 7.212915 8.194519 0.000000 41 H 7.163399 5.707107 6.359453 7.393212 1.774806 42 H 6.397017 5.638330 6.697557 7.386767 1.761522 41 42 41 H 0.000000 42 H 1.765226 0.000000 Interatomic angles: C1-C2-N3=121.4389 C2-N3-C4=119.2211 N3-C4-C5=121.5567 C2-C1-C6=121.4321 C1-C6-C7=121.9566 C6-C7-Si8=117.3479 C7-Si8-C9=111.1029 C7-Si8-C10=109.612 C9-Si8-C10=104.7803 C7-Si8-C11=109.6088 C9-Si8-C11=109.9687 C10-Si8-C11=111.6999 C6-C7-Si12=112.6358 Si8-C7-Si12=116.4571 C7-Si12-C13=113.5697 C7-Si12-C14=109.7134 C13-Si12-C14=105.4562 C7-Si12-C15=109.3791 C13-Si12-C15=106.6457 C14-Si12-C15=112.0495 C2-N3-C16=121.0778 C4-N3-C16=119.6953 C2-C1-H17=117.5698 C6-C1-H17=120.9847 C1-C2-H18=121.6154 N3-C2-H18=116.9453 N3-C4-H19=116.746 C5-C4-H19=121.697 C4-C5-H20=117.5799 C6-C7-H21=103.9226 Si8-C7-H21=102.1294 Si12-C7-H21=101.2904 Si8-C9-H22=108.3816 Si8-C9-H23=113.9873 H22-C9-H23=106.1728 Si8-C9-H24=112.8951 H22-C9-H24=106.7479 H23-C9-H24=108.203 Si8-C10-H25=108.1842 Si8-C10-H26=112.2604 H25-C10-H26=106.8382 Si8-C10-H27=114.1554 H25-C10-H27=107.0767 H26-C10-H27=107.9588 Si8-C11-H28=110.5321 Si8-C11-H29=111.8835 H28-C11-H29=107.2363 Si8-C11-H30=112.2776 H28-C11-H30=107.2688 H29-C11-H30=107.3846 Si12-C13-H31=107.0988 Si12-C13-H32=113.6896 H31-C13-H32=106.9323 Si12-C13-H33=113.2858 H31-C13-H33=107.0533 H32-C13-H33=108.3798 Si12-C14-H34=108.6752 Si12-C14-H35=110.5003 H34-C14-H35=106.8059 Si12-C14-H36=116.3983 H34-C14-H36=106.7627 H35-C14-H36=107.2419 Si12-C15-H37=114.8649 Si12-C15-H38=110.8098 H37-C15-H38=107.5948 Si12-C15-H39=109.113 H37-C15-H39=107.1322 H38-C15-H39=106.9832 N3-C16-H40=108.9677 N3-C16-H41=109.0475 H40-C16-H41=110.627 N3-C16-H42=108.7928 H40-C16-H42=109.5314 H41-C16-H42=109.8412 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.696917 -1.109541 -0.465782 2 6 0 -3.049700 -1.074808 -0.293331 3 7 0 -3.688227 0.067299 0.006625 4 6 0 -2.978388 1.199528 0.141005 5 6 0 -1.624316 1.217439 -0.025780 6 6 0 -0.914389 0.051852 -0.355977 7 6 0 0.608151 0.021788 -0.518670 8 14 0 1.588821 1.625435 -0.033161 9 6 0 0.830080 3.165491 -0.850122 10 6 0 3.338974 1.529048 -0.722118 11 6 0 1.587665 1.824182 1.838441 12 14 0 1.392250 -1.683055 0.040378 13 6 0 3.241565 -1.589598 0.364217 14 6 0 1.185957 -2.961403 -1.336046 15 6 0 0.588652 -2.242856 1.653329 16 6 0 -5.169517 0.092785 0.211472 17 1 0 -1.255366 -2.046560 -0.708468 18 1 0 -3.649189 -1.954487 -0.387268 19 1 0 -3.525936 2.084466 0.388098 20 1 0 -1.125211 2.146870 0.101427 21 1 0 0.757449 -0.019519 -1.609614 22 1 0 1.634741 3.852984 -1.099423 23 1 0 0.148885 3.717121 -0.206470 24 1 0 0.311462 2.939525 -1.779628 25 1 0 3.743691 2.538239 -0.763456 26 1 0 3.361322 1.138455 -1.738064 27 1 0 4.018718 0.938527 -0.122743 28 1 0 2.137520 2.717346 2.127676 29 1 0 2.059492 0.980031 2.336008 30 1 0 0.581445 1.919088 2.242724 31 1 0 3.562265 -2.582098 0.678360 32 1 0 3.510598 -0.903582 1.160958 33 1 0 3.818965 -1.332971 -0.517670 34 1 0 1.698569 -3.875815 -1.042237 35 1 0 1.660813 -2.614873 -2.252628 36 1 0 0.167337 -3.240318 -1.586973 37 1 0 -0.445785 -2.557553 1.562497 38 1 0 0.627515 -1.451448 2.399822 39 1 0 1.146262 -3.086503 2.055183 40 1 0 -5.597683 0.856469 -0.419145 41 1 0 -5.377961 0.296831 1.250725 42 1 0 -5.574228 -0.868088 -0.060940 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5548335 0.3064701 0.2281318 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1419.7084157384 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65736122 A.U. after 10 cycles Convg = 0.8541D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000153864 0.007326972 -0.000228777 2 6 -0.000000157 0.000103411 0.000040919 3 7 0.000025337 0.000027684 0.000007591 4 6 0.000018699 -0.000000765 -0.000071402 5 6 -0.000088260 -0.000158146 0.000027002 6 6 0.001649939 -0.013474897 0.000154639 7 6 -0.004211816 0.010681386 -0.000219983 8 14 -0.000055135 -0.000067223 0.000004887 9 6 0.000042084 -0.000004102 -0.000096717 10 6 0.000087278 0.000060344 -0.000007260 11 6 0.000059306 0.000031384 0.000034988 12 14 0.002916835 -0.004542595 0.000217356 13 6 -0.000059649 -0.000098184 0.000018936 14 6 0.000003163 -0.000034756 0.000045700 15 6 -0.000133584 -0.000014958 -0.000060801 16 6 -0.000061015 -0.000002474 -0.000001058 17 1 -0.000207523 -0.000078182 -0.000229535 18 1 -0.000014900 -0.000028291 -0.000008548 19 1 -0.000003679 0.000008117 -0.000009296 20 1 -0.000116079 -0.000040358 0.000122078 21 1 0.000198156 0.000104919 -0.000009623 22 1 -0.000011293 -0.000027772 -0.000027413 23 1 0.000078569 0.000111627 -0.000094003 24 1 0.000024210 -0.000031665 0.000048194 25 1 0.000002065 0.000026060 0.000000552 26 1 -0.000000753 -0.000028281 -0.000008777 27 1 0.000065134 0.000023048 0.000039235 28 1 0.000015797 0.000020678 0.000024032 29 1 0.000018795 0.000016115 -0.000029015 30 1 0.000011514 -0.000004600 -0.000054885 31 1 -0.000024093 -0.000005400 -0.000013341 32 1 -0.000027830 -0.000026646 0.000009931 33 1 -0.000028292 -0.000038287 0.000043852 34 1 -0.000009168 0.000004745 -0.000035632 35 1 0.000014754 -0.000021095 0.000015549 36 1 0.000131249 0.000053494 0.000198367 37 1 0.000053596 0.000083150 0.000080307 38 1 -0.000096609 0.000034766 -0.000036992 39 1 -0.000110268 0.000018634 0.000109617 40 1 0.000002844 -0.000010074 -0.000005698 41 1 0.000016708 0.000017724 -0.000008184 42 1 -0.000022064 -0.000015508 0.000013211 ------------------------------------------------------------------- Cartesian Forces: Max 0.013474897 RMS 0.001780925 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000107( 1) 3 N 2 -0.000155( 2) 1 0.000119( 42) 4 C 3 -0.000198( 3) 2 -0.000486( 43) 1 -0.000939( 82) 0 5 C 4 -0.000157( 4) 3 -0.000388( 44) 2 -0.000431( 83) 0 6 C 1 0.000234( 5) 2 0.000986( 45) 3 -0.000677( 84) 0 7 C 6 -0.000326( 6) 1 -0.002017( 46) 2 -0.000049( 85) 0 8 Si 7 0.000354( 7) 6 0.000348( 47) 1 -0.001046( 86) 0 9 C 8 0.000061( 8) 7 0.000763( 48) 6 -0.000545( 87) 0 10 C 8 -0.000015( 9) 7 0.000474( 49) 6 0.000315( 88) 0 11 C 8 -0.000033( 10) 7 0.000469( 50) 6 -0.000076( 89) 0 12 Si 7 -0.000034( 11) 6 -0.003519( 51) 1 -0.016184( 90) 0 13 C 12 -0.000028( 12) 7 0.000721( 52) 6 0.000363( 91) 0 14 C 12 -0.000111( 13) 7 -0.000870( 53) 6 -0.000710( 92) 0 15 C 12 -0.000010( 14) 7 0.000310( 54) 6 0.001023( 93) 0 16 C 3 -0.000001( 15) 2 -0.000143( 55) 1 0.000069( 94) 0 17 H 1 0.000290( 16) 2 0.000216( 56) 3 -0.000142( 95) 0 18 H 2 0.000008( 17) 1 -0.000031( 57) 6 0.000049( 96) 0 19 H 4 -0.000008( 18) 3 0.000011( 58) 2 -0.000015( 97) 0 20 H 5 -0.000157( 19) 4 -0.000122( 59) 3 0.000073( 98) 0 21 H 7 0.000059( 20) 6 -0.000010( 60) 1 0.000437( 99) 0 22 H 9 0.000006( 21) 8 -0.000080( 61) 7 -0.000018( 100) 0 23 H 9 -0.000067( 22) 8 0.000263( 62) 7 0.000153( 101) 0 24 H 9 -0.000019( 23) 8 0.000049( 63) 7 0.000103( 102) 0 25 H 10 0.000006( 24) 8 0.000008( 64) 7 -0.000049( 103) 0 26 H 10 -0.000022( 25) 8 0.000023( 65) 7 -0.000031( 104) 0 27 H 10 -0.000065( 26) 8 -0.000024( 66) 7 -0.000082( 105) 0 28 H 11 0.000000( 27) 8 -0.000026( 67) 7 0.000064( 106) 0 29 H 11 -0.000011( 28) 8 -0.000021( 68) 7 0.000067( 107) 0 30 H 11 -0.000051( 29) 8 0.000044( 69) 7 -0.000023( 108) 0 31 H 13 0.000026( 30) 12 0.000007( 70) 7 0.000018( 109) 0 32 H 13 -0.000006( 31) 12 -0.000007( 71) 7 0.000074( 110) 0 33 H 13 -0.000060( 32) 12 -0.000025( 72) 7 -0.000039( 111) 0 34 H 14 0.000021( 33) 12 0.000008( 73) 7 -0.000059( 112) 0 35 H 14 -0.000023( 34) 12 -0.000036( 74) 7 -0.000016( 113) 0 36 H 14 0.000148( 35) 12 -0.000320( 75) 7 0.000210( 114) 0 37 H 15 0.000068( 36) 12 -0.000146( 76) 7 -0.000151( 115) 0 38 H 15 -0.000103( 37) 12 0.000006( 77) 7 -0.000072( 116) 0 39 H 15 0.000010( 38) 12 0.000120( 78) 7 -0.000282( 117) 0 40 H 16 -0.000008( 39) 3 -0.000007( 79) 2 -0.000016( 118) 0 41 H 16 -0.000012( 40) 3 -0.000010( 80) 2 0.000043( 119) 0 42 H 16 0.000023( 41) 3 0.000013( 81) 2 0.000035( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.016183670 RMS 0.001549957 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 18 out of a maximum of 130 on scan point 18 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 13 14 15 16 17 18 Trust test= 2.05D-01 RLast= 8.49D-02 DXMaxT set to 6.13D-02 Eigenvalues --- 0.00053 0.00266 0.00443 0.00478 0.00651 Eigenvalues --- 0.00874 0.01371 0.02480 0.03630 0.04166 Eigenvalues --- 0.04816 0.07344 0.07735 0.07789 0.07863 Eigenvalues --- 0.08073 0.08243 0.08253 0.08336 0.08553 Eigenvalues --- 0.09073 0.09274 0.09374 0.09507 0.09604 Eigenvalues --- 0.10531 0.11056 0.13005 0.13522 0.15869 Eigenvalues --- 0.17163 0.17780 0.17881 0.18323 0.18740 Eigenvalues --- 0.18841 0.19526 0.19726 0.19930 0.20184 Eigenvalues --- 0.20622 0.21046 0.21763 0.22069 0.22761 Eigenvalues --- 0.23252 0.24457 0.26571 0.28345 0.29247 Eigenvalues --- 0.29949 0.30200 0.30288 0.30683 0.31175 Eigenvalues --- 0.31607 0.31717 0.31912 0.32373 0.32597 Eigenvalues --- 0.33087 0.33184 0.33336 0.33695 0.33900 Eigenvalues --- 0.34067 0.34209 0.34475 0.35113 0.35157 Eigenvalues --- 0.35549 0.36045 0.36404 0.36832 0.37616 Eigenvalues --- 0.38115 0.38352 0.38382 0.38407 0.38447 Eigenvalues --- 0.38480 0.38508 0.38530 0.38594 0.38623 Eigenvalues --- 0.38676 0.38822 0.39037 0.39276 0.39290 Eigenvalues --- 0.39490 0.39814 0.40165 0.40595 0.40742 Eigenvalues --- 0.40841 0.41171 0.41250 0.41312 0.41611 Eigenvalues --- 0.42978 0.43885 0.45790 0.47260 0.49075 Eigenvalues --- 0.50303 0.51732 0.52263 0.55641 0.56558 Eigenvalues --- 0.61506 0.65797 0.68470 0.76543 0.83510 Eigenvalues --- 1.00593 2.14775 3.48442 24.157061000.00000 RFO step: Lambda=-2.26428783D-05. Quartic linear search produced a step of -0.41311. Maximum step size ( 0.061) exceeded in Quadratic search. -- Step size scaled by 0.505 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57791 0.00011 -0.00011 0.00008 -0.00003 2.57789 r2 2.53681 -0.00016 -0.00002 -0.00001 -0.00003 2.53678 r3 2.53806 -0.00020 0.00005 0.00002 0.00007 2.53813 r4 2.57839 -0.00016 0.00001 -0.00005 -0.00004 2.57835 r5 2.65454 0.00023 0.00011 -0.00010 0.00001 2.65454 r6 2.89412 -0.00033 -0.00035 0.00001 -0.00034 2.89378 r7 3.66875 0.00035 0.00033 -0.00024 0.00009 3.66884 r8 3.59291 0.00006 0.00036 -0.00013 0.00023 3.59314 r9 3.55901 -0.00002 -0.00036 -0.00011 -0.00047 3.55853 r10 3.55670 -0.00003 0.00002 -0.00003 -0.00001 3.55669 r11 3.70012 -0.00003 0.00054 0.00000 0.00053 3.70065 r12 3.55227 -0.00003 -0.00005 0.00000 -0.00004 3.55223 r13 3.57117 -0.00011 -0.00034 0.00045 0.00011 3.57128 r14 3.56591 -0.00001 0.00000 -0.00012 -0.00011 3.56579 r15 2.82628 0.00000 -0.00005 0.00001 -0.00003 2.82625 r16 2.01047 0.00029 0.00022 -0.00010 0.00012 2.01059 r17 2.01948 0.00001 0.00001 0.00000 0.00001 2.01949 r18 2.02119 -0.00001 0.00000 -0.00001 0.00000 2.02119 r19 2.00803 -0.00016 -0.00003 0.00014 0.00011 2.00814 r20 2.08227 0.00006 0.00004 -0.00003 0.00001 2.08228 r21 2.05475 0.00001 -0.00004 0.00002 -0.00002 2.05473 r22 2.05504 -0.00007 0.00018 -0.00010 0.00008 2.05512 r23 2.05625 -0.00002 -0.00012 0.00006 -0.00007 2.05619 r24 2.05622 0.00001 0.00009 0.00005 0.00014 2.05636 r25 2.05729 -0.00002 0.00004 0.00003 0.00007 2.05736 r26 2.04407 -0.00007 -0.00015 -0.00010 -0.00025 2.04382 r27 2.05602 0.00000 -0.00002 0.00001 -0.00001 2.05601 r28 2.05519 -0.00001 -0.00003 0.00004 0.00001 2.05520 r29 2.05705 -0.00005 0.00003 -0.00007 -0.00004 2.05701 r30 2.05849 0.00003 0.00001 0.00001 0.00002 2.05851 r31 2.05085 -0.00001 -0.00001 0.00000 -0.00001 2.05084 r32 2.05013 -0.00006 -0.00002 0.00005 0.00004 2.05017 r33 2.05732 0.00002 0.00002 -0.00004 -0.00002 2.05730 r34 2.05771 -0.00002 -0.00004 -0.00003 -0.00007 2.05764 r35 2.05133 0.00015 0.00014 0.00003 0.00017 2.05149 r36 2.05046 0.00007 0.00006 -0.00009 -0.00003 2.05043 r37 2.05719 -0.00010 -0.00015 0.00000 -0.00015 2.05704 r38 2.05638 0.00001 0.00005 0.00003 0.00008 2.05646 r39 2.03899 -0.00001 0.00000 0.00006 0.00006 2.03905 r40 2.03979 -0.00001 0.00000 -0.00007 -0.00007 2.03973 r41 2.03642 0.00002 0.00002 0.00000 0.00002 2.03644 a1 2.11951 0.00012 -0.00012 0.00013 0.00001 2.11952 a2 2.08080 -0.00049 -0.00010 0.00005 -0.00005 2.08075 a3 2.12156 -0.00039 0.00019 -0.00017 0.00002 2.12159 a4 2.11939 0.00099 0.00025 -0.00019 0.00007 2.11945 a5 2.12854 -0.00202 -0.00156 0.00147 -0.00008 2.12846 a6 2.04811 0.00035 0.00032 0.00002 0.00034 2.04845 a7 1.93911 0.00076 0.00110 -0.00074 0.00035 1.93946 a8 1.91309 0.00047 0.00042 -0.00012 0.00030 1.91339 a9 1.91303 0.00047 -0.00077 0.00079 0.00002 1.91305 a10 1.96587 -0.00352 -0.00238 0.00034 -0.00204 1.96382 a11 1.98217 0.00072 0.00127 -0.00007 0.00120 1.98336 a12 1.91486 -0.00087 -0.00094 -0.00046 -0.00139 1.91347 a13 1.90903 0.00031 0.00008 0.00055 0.00062 1.90965 a14 2.11321 -0.00014 0.00004 -0.00006 -0.00002 2.11319 a15 2.05198 0.00022 0.00026 -0.00014 0.00012 2.05210 a16 2.12259 -0.00003 -0.00005 -0.00005 -0.00010 2.12249 a17 2.03760 0.00001 -0.00003 0.00003 0.00000 2.03760 a18 2.05216 -0.00012 -0.00026 0.00014 -0.00012 2.05204 a19 1.81379 -0.00001 0.00006 0.00029 0.00035 1.81414 a20 1.89162 -0.00008 -0.00023 -0.00001 -0.00023 1.89138 a21 1.98945 0.00026 -0.00178 0.00079 -0.00099 1.98846 a22 1.97039 0.00005 0.00176 -0.00067 0.00109 1.97148 a23 1.88817 0.00001 -0.00064 -0.00016 -0.00080 1.88737 a24 1.95931 0.00002 -0.00062 -0.00052 -0.00113 1.95818 a25 1.99239 -0.00002 0.00107 0.00066 0.00173 1.99411 a26 1.92915 -0.00003 0.00029 -0.00026 0.00002 1.92917 a27 1.95274 -0.00002 0.00036 -0.00027 0.00009 1.95283 a28 1.95961 0.00004 -0.00067 0.00057 -0.00010 1.95952 a29 1.86923 0.00001 0.00002 -0.00006 -0.00005 1.86918 a30 1.98426 -0.00001 0.00017 -0.00004 0.00012 1.98438 a31 1.97721 -0.00002 -0.00028 0.00003 -0.00025 1.97696 a32 1.89674 0.00001 -0.00035 0.00004 -0.00031 1.89643 a33 1.92859 -0.00004 0.00038 0.00091 0.00129 1.92988 a34 2.03153 -0.00032 -0.00060 -0.00069 -0.00129 2.03025 a35 2.00477 -0.00015 -0.00050 0.00008 -0.00042 2.00435 a36 1.93400 0.00001 -0.00034 -0.00048 -0.00082 1.93318 a37 1.90438 0.00012 0.00080 0.00033 0.00113 1.90551 a38 1.90185 -0.00001 -0.00005 0.00011 0.00006 1.90191 a39 1.90324 -0.00001 -0.00001 -0.00010 -0.00012 1.90312 a40 1.89879 0.00001 0.00007 -0.00001 0.00006 1.89886 d1 -0.00125 -0.00094 -0.00022 -0.00003 -0.00025 -0.00150 d2 0.00497 -0.00043 -0.00019 0.00030 0.00011 0.00507 d3 -0.01612 -0.00068 -0.00040 -0.00025 -0.00066 -0.01678 d4 3.11918 -0.00005 -0.00063 0.00003 -0.00060 3.11858 d6 5.41010 -0.00054 0.00436 -0.00201 0.00235 5.41245 d7 3.39724 0.00032 0.00393 -0.00121 0.00272 3.39996 d8 1.25169 -0.00008 0.00367 -0.00128 0.00239 1.25409 d10 3.45462 0.00036 0.00056 -0.00179 -0.00122 3.45339 d11 1.39998 -0.00071 -0.00082 -0.00161 -0.00243 1.39755 d12 5.53149 0.00102 0.00101 -0.00143 -0.00042 5.53106 d13 3.15563 0.00007 0.00021 -0.00190 -0.00170 3.15393 d14 3.14849 -0.00014 0.00012 -0.00028 -0.00015 3.14834 d15 3.12913 0.00005 0.00023 -0.00031 -0.00008 3.12905 d16 3.15003 -0.00001 -0.00031 0.00048 0.00017 3.15020 d17 3.14819 0.00007 -0.00007 0.00045 0.00038 3.14857 d18 7.65813 0.00044 0.00137 -0.00135 0.00003 7.65816 d19 3.75248 -0.00002 0.01090 -0.00137 0.00953 3.76201 d20 1.69339 0.00015 0.01222 -0.00214 0.01008 1.70347 d21 5.81252 0.00010 0.01181 -0.00188 0.00993 5.82245 d22 2.78854 -0.00005 0.01309 0.00700 0.02009 2.80863 d23 0.73535 -0.00003 0.01383 0.00752 0.02136 0.75671 d24 4.86692 -0.00008 0.01318 0.00736 0.02053 4.88746 d25 3.13750 0.00006 0.00249 0.00402 0.00651 3.14402 d26 1.05299 0.00007 0.00192 0.00445 0.00637 1.05937 d27 5.22728 -0.00002 0.00210 0.00426 0.00636 5.23364 d28 3.12862 0.00002 -0.00264 -0.00042 -0.00306 3.12556 d29 1.07112 0.00007 -0.00273 -0.00036 -0.00310 1.06803 d30 5.18466 -0.00004 -0.00290 -0.00038 -0.00328 5.18138 d31 3.06079 -0.00006 0.00167 -0.01369 -0.01203 3.04877 d32 1.02075 -0.00002 0.00140 -0.01418 -0.01279 1.00796 d33 5.16404 0.00021 0.00108 -0.01450 -0.01343 5.15062 d34 1.22181 -0.00015 -0.00632 -0.02290 -0.02921 1.19260 d35 -0.91060 -0.00007 -0.00548 -0.02239 -0.02787 -0.93847 d36 3.32108 -0.00028 -0.00602 -0.02219 -0.02821 3.29286 d37 -2.22446 -0.00002 0.00430 0.02152 0.02582 -2.19864 d38 1.94955 0.00004 0.00438 0.02153 0.02591 1.97546 d39 -0.14113 0.00003 0.00445 0.02208 0.02653 -0.11460 d5 9.61002 -0.00105 0.00108 -0.00135 -0.00027 9.60975 d9 5.75959 -0.01618 0.00000 0.00000 0.00000 5.75959 Item Value Threshold Converged? Maximum Force 0.003519 0.002500 NO RMS Force 0.000471 0.001667 YES Maximum Displacement 0.029214 0.010000 NO RMS Displacement 0.007492 0.006667 NO Predicted change in Energy=-1.301023D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.364158( 1) 3 3 N 2 1.342409( 2) 1 121.439( 42) 4 4 C 3 1.343121( 3) 2 119.218( 43) 1 -0.086( 82) 0 5 5 C 4 1.364402( 4) 3 121.558( 44) 2 0.291( 83) 0 6 6 C 1 1.404725( 5) 2 121.436( 45) 3 -0.961( 84) 0 7 7 C 6 1.531321( 6) 1 121.952( 46) 2 178.681( 85) 0 8 8 Si 7 1.941468( 7) 6 117.368( 47) 1 550.598( 86) 0 9 9 C 8 1.901408( 8) 7 111.123( 48) 6 310.111( 87) 0 10 10 C 8 1.883095( 9) 7 109.629( 49) 6 194.803( 88) 0 11 11 C 8 1.882118( 10) 7 109.610( 50) 6 71.854( 89) 0 12 12 Si 7 1.958300( 11) 6 112.519( 51) 1 330.000( 90) 0 13 13 C 12 1.879757( 12) 7 113.638( 52) 6 197.865( 91) 0 14 14 C 12 1.889841( 13) 7 109.634( 53) 6 80.074( 92) 0 15 15 C 12 1.886937( 14) 7 109.415( 54) 6 316.907( 93) 0 16 16 C 3 1.495586( 15) 2 121.077( 55) 1 180.707( 94) 0 17 17 H 1 1.063956( 16) 2 117.577( 56) 3 180.387( 95) 0 18 18 H 2 1.068670( 17) 1 121.610( 57) 6 179.282( 96) 0 19 19 H 4 1.069568( 18) 3 116.746( 58) 2 180.493( 97) 0 20 20 H 5 1.062661( 19) 4 117.573( 59) 3 180.400( 98) 0 21 21 H 7 1.101894( 20) 6 103.943( 60) 1 438.780( 99) 0 22 22 H 9 1.087316( 21) 8 108.368( 61) 7 215.547(100) 0 23 23 H 9 1.087523( 22) 8 113.931( 62) 7 97.602(101) 0 24 24 H 9 1.088087( 23) 8 112.957( 63) 7 333.602(102) 0 25 25 H 10 1.088180( 24) 8 108.138( 64) 7 160.923(103) 0 26 26 H 10 1.088709( 25) 8 112.195( 65) 7 43.356(104) 0 27 27 H 10 1.081543( 26) 8 114.254( 66) 7 280.031(105) 0 28 28 H 11 1.087991( 27) 8 110.533( 67) 7 180.139(106) 0 29 29 H 11 1.087564( 28) 8 111.889( 68) 7 60.697(107) 0 30 30 H 11 1.088522( 29) 8 112.272( 69) 7 299.866(108) 0 31 31 H 13 1.089318( 30) 12 107.096( 70) 7 179.082(109) 0 32 32 H 13 1.085258( 31) 12 113.697( 71) 7 61.193(110) 0 33 33 H 13 1.084905( 32) 12 113.271( 72) 7 296.871(111) 0 34 34 H 14 1.088677( 33) 12 108.657( 73) 7 174.681(112) 0 35 35 H 14 1.088859( 34) 12 110.574( 74) 7 57.752(113) 0 36 36 H 14 1.085603( 35) 12 116.325( 75) 7 295.109(114) 0 37 37 H 15 1.085041( 36) 12 114.841( 76) 7 68.331(115) 0 38 38 H 15 1.088539( 37) 12 110.763( 77) 7 -53.770(116) 0 39 39 H 15 1.088230( 38) 12 109.178( 78) 7 188.667(117) 0 40 40 H 16 1.079020( 39) 3 108.971( 79) 2 -125.973(118) 0 41 41 H 16 1.079377( 40) 3 109.041( 80) 2 113.186(119) 0 42 42 H 16 1.077637( 41) 3 108.796( 81) 2 -6.566(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.364158 3 7 0 1.145333 0.000000 2.064354 4 6 0 2.316142 -0.001761 1.406191 5 6 0 2.368902 0.002350 0.042816 6 6 0 1.198378 0.020108 -0.732624 7 6 0 1.212848 -0.009554 -2.263589 8 14 0 2.924387 -0.294684 -3.134583 9 6 0 4.248740 0.882505 -2.444896 10 6 0 2.788282 0.152959 -4.958628 11 6 0 3.465277 -2.081390 -2.894810 12 14 0 -0.319951 -0.973382 -3.009582 13 6 0 -0.084073 -1.493833 -4.800386 14 6 0 -1.839628 0.150034 -3.005464 15 6 0 -0.607981 -2.554723 -2.021183 16 6 0 1.135917 -0.015807 3.559826 17 1 0 -0.943061 0.006363 -0.492544 18 1 0 -0.910111 -0.003856 1.924282 19 1 0 3.203749 -0.009914 2.002901 20 1 0 3.329134 -0.005932 -0.412304 21 1 0 0.977190 1.027633 -2.551476 22 1 0 4.910582 1.168254 -3.258879 23 1 0 4.881997 0.435642 -1.682002 24 1 0 3.830492 1.803124 -2.043072 25 1 0 3.793034 0.316303 -5.343242 26 1 0 2.236535 1.078395 -5.114936 27 1 0 2.334394 -0.613837 -5.571608 28 1 0 4.425298 -2.257278 -3.375589 29 1 0 2.754796 -2.781698 -3.327916 30 1 0 3.578050 -2.340777 -1.843677 31 1 0 -0.983928 -2.030104 -5.099198 32 1 0 0.751526 -2.169590 -4.951756 33 1 0 0.026662 -0.655044 -5.479495 34 1 0 -2.655680 -0.366142 -3.508295 35 1 0 -1.645027 1.059055 -3.572409 36 1 0 -2.212900 0.451379 -2.031609 37 1 0 -0.955257 -2.400166 -1.004903 38 1 0 0.302351 -3.149416 -1.970654 39 1 0 -1.356386 -3.161325 -2.527313 40 1 0 1.727755 0.810056 3.923091 41 1 0 1.541431 -0.954812 3.904618 42 1 0 0.119548 0.090716 3.901802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364158 0.000000 3 N 2.360793 1.342409 0.000000 4 C 2.709592 2.316524 1.343121 0.000000 5 C 2.369290 2.712499 2.362994 1.364402 0.000000 6 C 1.404725 2.415162 2.797553 2.413380 1.404190 7 C 2.568059 3.825133 4.328480 3.832050 2.579944 8 Si 4.297033 5.373784 5.502801 4.590686 3.239237 9 C 4.980776 5.774037 5.544663 4.398606 3.239934 10 C 5.690861 6.911985 7.214218 6.384181 5.021255 11 C 4.971947 5.871894 5.857272 4.913653 3.764792 12 Si 3.179217 4.492153 5.370228 5.233744 4.183194 13 C 5.028152 6.343517 7.132155 6.819744 5.631364 14 C 3.526975 4.743452 5.885198 6.062686 5.198610 15 C 3.313824 4.284482 5.127605 5.178320 4.434022 16 C 3.736699 2.472148 1.495586 2.455865 3.726922 17 H 1.063956 2.082485 3.301386 3.771957 3.354955 18 H 2.128657 1.068670 2.060214 3.267587 3.780460 19 H 3.778322 3.266818 2.059357 1.069568 2.130505 20 H 3.354574 3.773458 3.301948 2.081609 1.062661 21 H 2.919068 4.164507 4.731827 4.302973 3.117438 22 H 6.008239 6.844787 6.624102 5.464699 4.326738 23 H 5.181970 5.770855 5.309202 4.038796 3.078699 24 H 4.700859 5.434441 5.228029 4.177115 3.119289 25 H 6.560289 7.712092 7.872918 6.916446 5.579994 26 H 5.685736 6.938565 7.341380 6.610459 5.270465 27 H 6.071985 7.343776 7.752327 7.004616 5.648242 28 H 6.006094 6.866132 6.741398 5.692216 4.584777 29 H 5.138265 6.110835 6.277323 5.507471 4.388812 30 H 4.656268 5.345268 5.164306 4.198220 3.242089 31 H 5.575954 6.845759 7.744130 7.571309 6.466270 32 H 5.458186 6.720319 7.354454 6.897173 5.681459 33 H 5.518574 6.874982 7.654421 7.285682 6.034416 34 H 4.415295 5.561250 6.755455 7.000283 6.163814 35 H 4.073060 5.310123 6.378150 6.450011 5.504371 36 H 3.037780 4.078224 5.315862 5.704036 5.049533 37 H 2.771849 3.505106 4.426467 4.718874 4.233183 38 H 3.727428 4.596870 5.187555 5.036484 4.272976 39 H 4.268614 5.193968 6.110317 6.240413 5.521972 40 H 4.362565 3.192094 2.109576 2.709249 4.014971 41 H 4.305081 3.121156 2.110719 2.783994 4.063790 42 H 3.904687 2.542077 2.106343 3.325906 4.467569 6 7 8 9 10 6 C 0.000000 7 C 1.531321 0.000000 8 Si 2.974493 1.941468 0.000000 9 C 3.602821 3.169430 1.901408 0.000000 10 C 4.517140 3.125961 1.883095 2.997336 0.000000 11 C 3.772290 3.124801 1.882118 3.098534 3.116084 12 Si 2.911508 1.958300 3.316924 4.963479 3.837777 13 C 4.525857 3.212542 3.641935 5.474357 3.314723 14 C 3.796335 3.145386 4.786469 6.157838 5.023187 15 C 3.398980 3.138799 4.338786 5.965049 5.243541 16 C 4.293055 5.823927 6.934805 6.823000 8.678874 17 H 2.154898 2.790125 4.693416 5.615523 5.821539 18 H 3.391968 4.695238 6.354532 6.818291 7.815187 19 H 3.391978 4.708145 5.152949 4.655246 6.975817 20 H 2.154857 2.811750 2.767309 2.401338 4.581138 21 H 2.090994 1.101894 2.424895 3.276502 3.136796 22 H 4.634724 4.006379 2.469941 1.087316 2.902434 23 H 3.826622 3.741537 2.544721 1.087523 3.898695 24 H 3.438670 3.191628 2.532434 1.088087 3.508519 25 H 5.298846 4.030856 2.450719 2.988086 1.088180 26 H 4.626273 3.218966 2.506049 3.349098 1.088709 27 H 5.010807 3.544857 2.527655 3.959809 1.081543 28 H 4.752343 4.075370 2.482457 3.279573 3.315882 29 H 4.124087 3.345919 2.500276 4.054378 3.357463 30 H 3.531439 3.347404 2.506035 3.346766 4.067600 31 H 5.294600 4.116931 4.705988 6.550529 4.360630 32 H 4.774466 3.479197 3.396868 5.275428 3.089119 33 H 4.935740 3.487942 3.745035 5.422066 2.924161 34 H 4.765218 4.079455 5.593024 7.096545 5.657708 35 H 4.150751 3.319997 4.785796 6.003245 4.732530 36 H 3.675619 3.464394 5.307060 6.489181 5.802441 37 H 3.251154 3.464101 4.901044 6.319106 6.013691 38 H 3.518730 3.282308 4.047135 5.661738 5.100345 39 H 4.457492 4.074822 5.187623 6.912076 5.837298 40 H 4.751836 6.261941 7.243145 6.849224 8.968914 41 H 4.751018 6.248861 7.204075 7.142940 9.018809 42 H 4.758861 6.262380 7.584614 7.612997 9.253822 11 12 13 14 15 11 C 0.000000 12 Si 3.945732 0.000000 13 C 4.071158 1.879757 0.000000 14 C 5.756171 1.889841 3.001003 0.000000 15 C 4.192696 1.886937 3.020585 3.130731 0.000000 16 C 7.166232 6.796589 8.577068 7.210022 6.374554 17 H 5.437190 2.771939 4.641762 2.671936 3.001363 18 H 6.832556 5.062735 6.937113 5.018972 4.707962 19 H 5.324189 6.202396 7.700422 7.109497 6.099065 20 H 3.238657 4.582317 5.754919 5.784886 4.958397 21 H 3.996809 2.428270 3.541421 2.985087 3.953132 22 H 3.575141 5.657493 5.865964 6.831276 6.771040 23 H 3.132643 5.550502 6.173252 6.856629 6.260765 24 H 3.993531 5.086187 5.813478 5.984076 6.220237 25 H 3.442553 4.901622 4.313148 6.100798 6.216735 26 H 4.052530 3.895885 3.478580 4.682609 5.555369 27 H 3.255434 3.706589 2.686664 4.958937 5.003012 28 H 1.087991 4.929476 4.790336 6.721714 5.220803 29 H 1.087564 3.581258 3.447599 5.459648 3.614877 30 H 1.088522 4.292262 4.782321 6.074959 4.195252 31 H 4.965620 2.433932 1.089318 3.141488 3.144954 32 H 3.406354 2.520122 1.085258 3.985321 3.253436 33 H 4.532012 2.514349 1.084905 3.201877 3.996432 34 H 6.386279 2.464364 3.091011 1.088677 3.345813 35 H 6.036285 2.490663 3.234462 1.088859 4.067082 36 H 6.277080 2.563129 3.997734 1.085603 3.407715 37 H 4.818142 2.541272 3.998261 3.359744 1.085041 38 H 3.463935 2.490332 3.301161 4.067589 1.088539 39 H 4.954770 2.468578 3.092923 3.380422 1.088230 40 H 7.606788 7.445516 9.202700 7.820916 7.218850 41 H 7.155599 7.160395 8.871861 7.771839 6.503446 42 H 7.880729 7.006617 8.847617 7.179987 6.527588 16 17 18 19 20 16 C 0.000000 17 H 4.554596 0.000000 18 H 2.619423 2.417072 0.000000 19 H 2.588432 4.839787 4.114615 0.000000 20 H 4.537413 4.272966 4.840541 2.418461 0.000000 21 H 6.201772 2.994922 4.965711 5.174594 3.343046 22 H 7.883200 6.577822 7.881591 5.655766 3.461601 23 H 6.458613 5.960737 6.837175 4.073518 2.053900 24 H 6.477787 5.330975 6.440372 4.477702 2.486654 25 H 9.297053 6.786452 8.662504 7.376956 4.963183 26 H 8.812499 5.711882 7.786093 7.265227 4.948160 27 H 9.229143 6.076451 8.190681 7.648116 5.289373 28 H 7.996512 6.500407 7.850677 5.955752 3.879587 29 H 7.596836 5.430172 6.980941 6.025111 4.066391 30 H 6.369250 5.270206 6.308907 4.513224 2.749962 31 H 9.139466 5.036878 7.310295 8.488676 6.683319 32 H 8.788263 5.243183 7.398063 7.684065 5.650850 33 H 9.129534 5.123232 7.491162 8.154528 6.083099 34 H 8.028530 3.488063 5.717619 8.051900 6.747808 35 H 7.730314 3.329637 5.646547 7.465748 5.988551 36 H 6.534294 2.044323 4.189699 6.769797 5.791842 37 H 5.558321 2.460497 3.784768 5.661936 4.943637 38 H 6.410972 3.700650 5.151227 5.836414 4.633720 39 H 7.291030 3.787529 5.475899 7.158845 6.031904 40 H 1.079020 5.222740 3.408229 2.556959 4.693176 41 H 1.079377 5.141167 3.291824 2.696788 4.767817 42 H 1.077637 4.521783 2.231529 3.623292 5.377945 21 22 23 24 25 21 H 0.000000 22 H 3.998971 0.000000 23 H 4.044003 1.738987 0.000000 24 H 3.000199 1.745807 1.762396 0.000000 25 H 4.028514 2.513822 3.821617 3.619828 0.000000 26 H 2.856546 3.256309 4.381396 3.535856 1.748027 27 H 3.695622 3.893752 4.766625 4.531067 1.744976 28 H 4.833141 3.461703 3.213819 4.314657 3.300717 29 H 4.274780 4.500478 4.193483 4.881449 3.838892 30 H 4.314121 4.011451 3.071632 4.156369 4.399233 31 H 4.436961 6.954244 7.222618 6.871112 5.327715 32 H 4.004310 5.595067 5.877015 5.807145 3.947619 33 H 3.508304 5.666412 6.259778 5.685131 3.891997 34 H 4.006976 7.724306 7.797101 6.994500 6.739338 35 H 2.814127 6.564011 6.823805 5.733570 5.767152 36 H 3.283139 7.263891 7.103523 6.192733 6.859767 37 H 4.228008 7.226486 6.524861 6.453592 6.981881 38 H 4.270890 6.444966 5.823154 6.081174 5.964095 39 H 4.795157 7.652146 7.250527 7.196107 6.822015 40 H 6.521557 7.863803 6.442554 6.403342 9.506529 41 H 6.777139 8.195992 6.656055 6.944137 9.602519 42 H 6.577093 8.682767 7.347024 7.214220 9.950689 26 27 28 29 30 26 H 0.000000 27 H 1.755498 0.000000 28 H 4.352324 3.448952 0.000000 29 H 4.285131 3.148097 1.751533 0.000000 30 H 4.918489 4.292607 1.752585 1.753603 0.000000 31 H 4.475979 3.638715 5.681739 4.204805 5.613072 32 H 3.575092 2.304356 3.998573 2.650400 4.204604 33 H 2.832182 2.309938 5.132404 4.073655 5.354739 34 H 5.348060 5.405502 7.330365 5.927959 6.747558 35 H 4.176875 4.757222 6.919945 5.845477 6.467450 36 H 5.449544 5.860389 7.294435 6.067224 6.431684 37 H 6.259416 5.904877 5.881407 4.393911 4.610634 38 H 5.612660 4.850281 4.446172 2.826988 3.376422 39 H 6.130261 5.420267 5.913099 4.205580 5.048695 40 H 9.056312 9.620020 8.363971 8.156753 6.826929 41 H 9.271972 9.515457 7.938169 7.557732 6.253928 42 H 9.314435 9.754354 8.775704 8.213654 7.133297 31 32 33 34 35 31 H 0.000000 32 H 1.747283 0.000000 33 H 1.748344 1.760053 0.000000 34 H 2.845083 4.116438 3.341265 0.000000 35 H 3.508709 4.250907 3.060989 1.748346 0.000000 36 H 4.132582 4.917780 4.257666 1.744991 1.750946 37 H 4.111085 4.306266 4.902202 3.646322 4.362806 38 H 3.563027 3.169982 4.313915 4.342914 4.906029 39 H 2.834252 3.362255 4.112134 3.234740 4.357424 40 H 9.839789 9.412450 9.666895 8.707666 8.223149 41 H 9.412885 8.974130 9.510309 8.538944 8.373477 42 H 9.313084 9.159359 9.411350 7.925916 7.740493 36 37 38 39 40 36 H 0.000000 37 H 3.281326 0.000000 38 H 4.392713 1.753747 0.000000 39 H 3.745793 1.748713 1.749691 0.000000 40 H 7.149537 6.464458 7.241922 8.178723 0.000000 41 H 7.163182 5.694375 6.392999 7.391602 1.774773 42 H 6.385590 5.606733 6.709517 7.354432 1.761884 41 42 41 H 0.000000 42 H 1.764905 0.000000 Interatomic angles: C1-C2-N3=121.4394 C2-N3-C4=119.2183 N3-C4-C5=121.5579 C2-C1-C6=121.4358 C1-C6-C7=121.9518 C6-C7-Si8=117.3676 C7-Si8-C9=111.123 C7-Si8-C10=109.629 C9-Si8-C10=104.745 C7-Si8-C11=109.6098 C9-Si8-C11=109.9594 C10-Si8-C11=111.7056 C6-C7-Si12=112.5188 Si8-C7-Si12=116.5411 C7-Si12-C13=113.6384 C7-Si12-C14=109.6336 C13-Si12-C14=105.5195 C7-Si12-C15=109.4148 C13-Si12-C15=106.6274 C14-Si12-C15=111.9804 C2-N3-C16=121.0767 C4-N3-C16=119.7002 C2-C1-H17=117.5767 C6-C1-H17=120.9735 C1-C2-H18=121.6098 N3-C2-H18=116.9503 N3-C4-H19=116.7459 C5-C4-H19=121.6959 C4-C5-H20=117.5731 C6-C7-H21=103.9427 Si8-C7-H21=102.0969 Si12-C7-H21=101.3236 Si8-C9-H22=108.3683 Si8-C9-H23=113.9306 H22-C9-H23=106.1826 Si8-C9-H24=112.9574 H22-C9-H24=106.7431 H23-C9-H24=108.2055 Si8-C10-H25=108.1382 Si8-C10-H26=112.1954 H25-C10-H26=106.8337 Si8-C10-H27=114.2543 H25-C10-H27=107.0733 H26-C10-H27=107.975 Si8-C11-H28=110.5334 Si8-C11-H29=111.8888 H28-C11-H29=107.2392 Si8-C11-H30=112.2721 H28-C11-H30=107.2642 H29-C11-H30=107.3852 Si12-C13-H31=107.0961 Si12-C13-H32=113.6966 H31-C13-H32=106.9321 Si12-C13-H33=113.2713 H31-C13-H33=107.0512 H32-C13-H33=108.3921 Si12-C14-H34=108.6573 Si12-C14-H35=110.5743 H34-C14-H35=106.8161 Si12-C14-H36=116.3245 H34-C14-H36=106.7505 H35-C14-H36=107.2652 Si12-C15-H37=114.8407 Si12-C15-H38=110.763 H37-C15-H38=107.578 Si12-C15-H39=109.1778 H37-C15-H39=107.152 H38-C15-H39=106.9895 N3-C16-H40=108.9712 N3-C16-H41=109.0408 H40-C16-H41=110.6243 N3-C16-H42=108.7964 H40-C16-H42=109.5615 H41-C16-H42=109.8134 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.696394 -1.106891 -0.467072 2 6 0 -3.049085 -1.071211 -0.294208 3 7 0 -3.686537 0.071030 0.007459 4 6 0 -2.975574 1.202406 0.143450 5 6 0 -1.621531 1.219305 -0.023511 6 6 0 -0.912840 0.053761 -0.356698 7 6 0 0.609518 0.022263 -0.519108 8 14 0 1.592226 1.624673 -0.033451 9 6 0 0.833423 3.166741 -0.846837 10 6 0 3.340693 1.528746 -0.726060 11 6 0 1.594808 1.821094 1.838389 12 14 0 1.388311 -1.685151 0.040499 13 6 0 3.237959 -1.599743 0.364533 14 6 0 1.174553 -2.962141 -1.336128 15 6 0 0.582872 -2.243424 1.652991 16 6 0 -5.168017 0.097892 0.210614 17 1 0 -1.255568 -2.043995 -0.711019 18 1 0 -3.649221 -1.950396 -0.388680 19 1 0 -3.522230 2.087477 0.392031 20 1 0 -1.121579 2.148108 0.105413 21 1 0 0.759356 -0.018784 -1.609995 22 1 0 1.639276 3.849401 -1.105356 23 1 0 0.161773 3.722923 -0.197025 24 1 0 0.304212 2.942334 -1.770693 25 1 0 3.752436 2.535800 -0.747150 26 1 0 3.357719 1.159654 -1.750155 27 1 0 4.017610 0.921120 -0.140987 28 1 0 2.140220 2.717065 2.127330 29 1 0 2.072680 0.979052 2.333766 30 1 0 0.589103 1.909801 2.245290 31 1 0 3.553665 -2.592834 0.681887 32 1 0 3.510282 -0.912552 1.159135 33 1 0 3.816632 -1.348928 -0.518217 34 1 0 1.694323 -3.874501 -1.048625 35 1 0 1.637777 -2.612704 -2.257503 36 1 0 0.154348 -3.245515 -1.575740 37 1 0 -0.460572 -2.528163 1.566613 38 1 0 0.649018 -1.462162 2.408088 39 1 0 1.120075 -3.106727 2.040761 40 1 0 -5.597527 0.845618 -0.438008 41 1 0 -5.377581 0.325826 1.244627 42 1 0 -5.570302 -0.870229 -0.038807 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5544070 0.3066716 0.2281774 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1419.7198756902 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65737894 A.U. after 9 cycles Convg = 0.8913D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000189914 0.007562612 -0.000228273 2 6 0.000003960 0.000051141 0.000028699 3 7 -0.000059640 -0.000003036 -0.000016633 4 6 0.000009720 -0.000011674 -0.000020691 5 6 -0.000052215 -0.000012735 0.000004670 6 6 0.001765638 -0.013703697 0.000296839 7 6 -0.004235660 0.010605167 -0.000275576 8 14 -0.000078860 -0.000106783 0.000041801 9 6 0.000000129 0.000002658 -0.000094778 10 6 0.000048476 0.000032975 0.000015941 11 6 0.000056447 0.000026776 0.000020865 12 14 0.002917835 -0.004506055 0.000166312 13 6 -0.000039626 -0.000051738 0.000027176 14 6 -0.000045752 -0.000082210 0.000029631 15 6 -0.000138317 0.000048480 -0.000001151 16 6 0.000021303 0.000012537 0.000005850 17 1 -0.000094780 -0.000061968 -0.000089565 18 1 -0.000000182 -0.000007114 -0.000009648 19 1 0.000001419 -0.000009884 0.000006470 20 1 -0.000103312 -0.000038866 0.000094546 21 1 0.000107172 0.000056468 -0.000007332 22 1 0.000006427 -0.000022230 -0.000024517 23 1 0.000048245 0.000088371 -0.000046581 24 1 0.000007853 -0.000029426 0.000023388 25 1 0.000002829 0.000035532 -0.000004439 26 1 -0.000021577 -0.000024135 -0.000003855 27 1 0.000033145 -0.000014933 0.000019778 28 1 0.000007458 0.000014587 0.000000024 29 1 0.000024234 0.000019172 -0.000018866 30 1 0.000007669 -0.000004088 -0.000028215 31 1 -0.000009591 -0.000000290 -0.000019179 32 1 -0.000003593 -0.000011593 0.000006530 33 1 -0.000000249 -0.000006661 0.000018472 34 1 -0.000025910 0.000026052 -0.000026060 35 1 0.000015354 -0.000018777 0.000005910 36 1 0.000075668 0.000080022 0.000048985 37 1 0.000045587 -0.000005480 0.000026440 38 1 -0.000042748 0.000012425 -0.000028603 39 1 -0.000069126 0.000058938 0.000055129 40 1 -0.000002783 0.000006913 0.000007580 41 1 0.000004543 0.000005790 -0.000003491 42 1 0.000002721 -0.000013240 -0.000003579 ------------------------------------------------------------------- Cartesian Forces: Max 0.013703697 RMS 0.001799048 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000094( 1) 3 N 2 -0.000113( 2) 1 0.000044( 42) 4 C 3 -0.000167( 3) 2 -0.000291( 43) 1 -0.000344( 82) 0 5 C 4 -0.000105( 4) 3 -0.000307( 44) 2 -0.000109( 83) 0 6 C 1 0.000168( 5) 2 0.000579( 45) 3 -0.000232( 84) 0 7 C 6 -0.000060( 6) 1 -0.001084( 46) 2 0.000046( 85) 0 8 Si 7 0.000168( 7) 6 0.000473( 47) 1 -0.000780( 86) 0 9 C 8 0.000016( 8) 7 0.000460( 48) 6 -0.000516( 87) 0 10 C 8 -0.000024( 9) 7 0.000158( 49) 6 0.000053( 88) 0 11 C 8 -0.000029( 10) 7 0.000429( 50) 6 -0.000072( 89) 0 12 Si 7 -0.000022( 11) 6 -0.001378( 51) 1 -0.016564( 90) 0 13 C 12 -0.000019( 12) 7 0.000240( 52) 6 0.000172( 91) 0 14 C 12 -0.000012( 13) 7 -0.000344( 53) 6 -0.000090( 92) 0 15 C 12 -0.000037( 14) 7 0.000368( 54) 6 0.000617( 93) 0 16 C 3 0.000006( 15) 2 0.000064( 55) 1 0.000012( 94) 0 17 H 1 0.000125( 16) 2 0.000072( 56) 3 -0.000112( 95) 0 18 H 2 -0.000005( 17) 1 -0.000017( 57) 6 0.000012( 96) 0 19 H 4 0.000005( 18) 3 -0.000009( 58) 2 0.000018( 97) 0 20 H 5 -0.000134( 19) 4 -0.000083( 59) 3 0.000070( 98) 0 21 H 7 0.000032( 20) 6 -0.000001( 60) 1 0.000236( 99) 0 22 H 9 0.000016( 21) 8 -0.000051( 61) 7 -0.000032( 100) 0 23 H 9 -0.000041( 22) 8 0.000198( 62) 7 0.000069( 101) 0 24 H 9 -0.000019( 23) 8 0.000007( 63) 7 0.000063( 102) 0 25 H 10 0.000010( 24) 8 0.000021( 64) 7 -0.000065( 103) 0 26 H 10 -0.000009( 25) 8 0.000007( 65) 7 -0.000059( 104) 0 27 H 10 -0.000015( 26) 8 -0.000043( 66) 7 -0.000061( 105) 0 28 H 11 0.000004( 27) 8 -0.000029( 67) 7 0.000014( 106) 0 29 H 11 -0.000021( 28) 8 -0.000013( 68) 7 0.000055( 107) 0 30 H 11 -0.000025( 29) 8 0.000027( 69) 7 -0.000013( 108) 0 31 H 13 0.000013( 30) 12 0.000028( 70) 7 0.000019( 109) 0 32 H 13 0.000004( 31) 12 -0.000011( 71) 7 0.000023( 110) 0 33 H 13 -0.000017( 32) 12 -0.000020( 72) 7 0.000005( 111) 0 34 H 14 0.000019( 33) 12 0.000065( 73) 7 -0.000050( 112) 0 35 H 14 -0.000016( 34) 12 -0.000039( 74) 7 -0.000003( 113) 0 36 H 14 0.000040( 35) 12 -0.000071( 75) 7 0.000199( 114) 0 37 H 15 0.000009( 36) 12 0.000017( 76) 7 -0.000096( 115) 0 38 H 15 -0.000044( 37) 12 -0.000007( 77) 7 -0.000057( 116) 0 39 H 15 -0.000011( 38) 12 -0.000014( 78) 7 -0.000205( 117) 0 40 H 16 0.000006( 39) 3 0.000012( 79) 2 0.000012( 118) 0 41 H 16 -0.000004( 40) 3 -0.000005( 80) 2 0.000012( 119) 0 42 H 16 -0.000005( 41) 3 -0.000004( 81) 2 0.000025( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.016564092 RMS 0.001529819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 19 out of a maximum of 130 on scan point 18 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 13 14 15 16 17 18 19 Trust test= 1.36D+00 RLast= 8.21D-02 DXMaxT set to 8.67D-02 Eigenvalues --- -0.00024 0.00112 0.00394 0.00450 0.00645 Eigenvalues --- 0.00871 0.01361 0.02454 0.03630 0.04166 Eigenvalues --- 0.04841 0.07341 0.07735 0.07790 0.07864 Eigenvalues --- 0.08073 0.08245 0.08255 0.08338 0.08554 Eigenvalues --- 0.09073 0.09274 0.09374 0.09505 0.09609 Eigenvalues --- 0.10531 0.11059 0.13004 0.13530 0.15869 Eigenvalues --- 0.17165 0.17780 0.17882 0.18323 0.18742 Eigenvalues --- 0.18844 0.19526 0.19725 0.19932 0.20184 Eigenvalues --- 0.20623 0.21049 0.21765 0.22075 0.22761 Eigenvalues --- 0.23252 0.24457 0.26571 0.28346 0.29255 Eigenvalues --- 0.29950 0.30200 0.30291 0.30683 0.31175 Eigenvalues --- 0.31609 0.31718 0.31912 0.32373 0.32597 Eigenvalues --- 0.33087 0.33184 0.33336 0.33695 0.33901 Eigenvalues --- 0.34067 0.34210 0.34475 0.35113 0.35158 Eigenvalues --- 0.35549 0.36046 0.36404 0.36843 0.37616 Eigenvalues --- 0.38115 0.38351 0.38382 0.38407 0.38447 Eigenvalues --- 0.38480 0.38508 0.38531 0.38595 0.38623 Eigenvalues --- 0.38676 0.38822 0.39037 0.39276 0.39290 Eigenvalues --- 0.39490 0.39815 0.40167 0.40598 0.40750 Eigenvalues --- 0.40846 0.41171 0.41250 0.41312 0.41611 Eigenvalues --- 0.42976 0.43886 0.45797 0.47260 0.49075 Eigenvalues --- 0.50304 0.51741 0.52306 0.55636 0.56556 Eigenvalues --- 0.61511 0.65942 0.68487 0.76553 0.83509 Eigenvalues --- 1.00832 2.14784 3.48462 24.157071000.00000 RFO step: Lambda=-2.56666838D-04. Quartic linear search produced a step of 0.64398. Maximum step size ( 0.087) exceeded in Quadratic search. -- Step size scaled by 0.025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57789 0.00009 -0.00002 -0.00001 -0.00002 2.57786 r2 2.53678 -0.00011 -0.00002 -0.00009 -0.00010 2.53668 r3 2.53813 -0.00017 0.00005 0.00004 0.00009 2.53822 r4 2.57835 -0.00011 -0.00003 0.00003 0.00001 2.57835 r5 2.65454 0.00017 0.00000 0.00007 0.00007 2.65462 r6 2.89378 -0.00006 -0.00022 0.00015 -0.00007 2.89371 r7 3.66884 0.00017 0.00006 0.00067 0.00072 3.66957 r8 3.59314 0.00002 0.00015 -0.00018 -0.00003 3.59311 r9 3.55853 -0.00002 -0.00030 0.00062 0.00032 3.55885 r10 3.55669 -0.00003 -0.00001 -0.00010 -0.00011 3.55658 r11 3.70065 -0.00002 0.00034 0.00034 0.00068 3.70133 r12 3.55223 -0.00002 -0.00003 -0.00014 -0.00016 3.55206 r13 3.57128 -0.00001 0.00007 0.00042 0.00049 3.57178 r14 3.56579 -0.00004 -0.00007 -0.00027 -0.00034 3.56545 r15 2.82625 0.00001 -0.00002 -0.00001 -0.00003 2.82622 r16 2.01059 0.00013 0.00008 0.00023 0.00031 2.01089 r17 2.01949 0.00000 0.00001 -0.00003 -0.00002 2.01947 r18 2.02119 0.00000 0.00000 0.00002 0.00002 2.02121 r19 2.00814 -0.00013 0.00007 -0.00033 -0.00026 2.00788 r20 2.08228 0.00003 0.00001 -0.00002 -0.00002 2.08226 r21 2.05473 0.00002 -0.00001 0.00011 0.00010 2.05483 r22 2.05512 -0.00004 0.00005 -0.00034 -0.00028 2.05484 r23 2.05619 -0.00002 -0.00004 0.00009 0.00005 2.05623 r24 2.05636 0.00001 0.00009 -0.00022 -0.00013 2.05623 r25 2.05736 -0.00001 0.00004 -0.00015 -0.00010 2.05726 r26 2.04382 -0.00001 -0.00016 0.00032 0.00016 2.04398 r27 2.05601 0.00000 -0.00001 -0.00003 -0.00004 2.05597 r28 2.05520 -0.00002 0.00001 0.00000 0.00000 2.05520 r29 2.05701 -0.00003 -0.00003 0.00003 0.00000 2.05701 r30 2.05851 0.00001 0.00001 0.00003 0.00004 2.05855 r31 2.05084 0.00000 0.00000 -0.00011 -0.00011 2.05073 r32 2.05017 -0.00002 0.00003 -0.00007 -0.00005 2.05013 r33 2.05730 0.00002 -0.00001 -0.00005 -0.00007 2.05723 r34 2.05764 -0.00002 -0.00004 -0.00003 -0.00007 2.05758 r35 2.05149 0.00004 0.00011 0.00013 0.00024 2.05173 r36 2.05043 0.00001 -0.00002 0.00012 0.00010 2.05053 r37 2.05704 -0.00004 -0.00010 -0.00011 -0.00021 2.05684 r38 2.05646 -0.00001 0.00005 0.00005 0.00010 2.05656 r39 2.03905 0.00001 0.00004 0.00003 0.00007 2.03912 r40 2.03973 0.00000 -0.00004 -0.00002 -0.00006 2.03966 r41 2.03644 -0.00001 0.00001 -0.00002 -0.00001 2.03643 a1 2.11952 0.00004 0.00001 -0.00019 -0.00018 2.11933 a2 2.08075 -0.00029 -0.00003 -0.00008 -0.00011 2.08064 a3 2.12159 -0.00031 0.00001 0.00018 0.00019 2.12178 a4 2.11945 0.00058 0.00004 0.00022 0.00027 2.11972 a5 2.12846 -0.00108 -0.00005 -0.00220 -0.00225 2.12621 a6 2.04845 0.00047 0.00022 0.00151 0.00173 2.05018 a7 1.93946 0.00046 0.00023 0.00181 0.00203 1.94150 a8 1.91339 0.00016 0.00019 -0.00052 -0.00033 1.91306 a9 1.91305 0.00043 0.00001 -0.00085 -0.00084 1.91221 a10 1.96382 -0.00138 -0.00131 -0.00235 -0.00367 1.96016 a11 1.98336 0.00024 0.00077 0.00075 0.00152 1.98488 a12 1.91347 -0.00034 -0.00090 0.00002 -0.00088 1.91259 a13 1.90965 0.00037 0.00040 -0.00007 0.00033 1.90997 a14 2.11319 0.00006 -0.00001 0.00045 0.00044 2.11362 a15 2.05210 0.00007 0.00008 0.00009 0.00017 2.05227 a16 2.12249 -0.00002 -0.00006 -0.00004 -0.00011 2.12239 a17 2.03760 -0.00001 0.00000 -0.00007 -0.00007 2.03753 a18 2.05204 -0.00008 -0.00008 -0.00021 -0.00029 2.05175 a19 1.81414 0.00000 0.00023 -0.00011 0.00012 1.81426 a20 1.89138 -0.00005 -0.00015 -0.00182 -0.00197 1.88941 a21 1.98846 0.00020 -0.00064 0.00380 0.00316 1.99162 a22 1.97148 0.00001 0.00070 -0.00106 -0.00036 1.97112 a23 1.88737 0.00002 -0.00052 0.00079 0.00027 1.88764 a24 1.95818 0.00001 -0.00073 0.00174 0.00101 1.95919 a25 1.99411 -0.00004 0.00111 -0.00221 -0.00110 1.99302 a26 1.92917 -0.00003 0.00001 0.00048 0.00050 1.92967 a27 1.95283 -0.00001 0.00006 -0.00012 -0.00006 1.95276 a28 1.95952 0.00003 -0.00006 -0.00045 -0.00051 1.95901 a29 1.86918 0.00003 -0.00003 -0.00031 -0.00034 1.86884 a30 1.98438 -0.00001 0.00008 -0.00035 -0.00027 1.98411 a31 1.97696 -0.00002 -0.00016 0.00072 0.00056 1.97752 a32 1.89643 0.00007 -0.00020 -0.00056 -0.00076 1.89567 a33 1.92988 -0.00004 0.00083 0.00136 0.00219 1.93207 a34 2.03025 -0.00007 -0.00083 -0.00098 -0.00181 2.02844 a35 2.00435 0.00002 -0.00027 0.00008 -0.00019 2.00416 a36 1.93318 -0.00001 -0.00053 -0.00049 -0.00102 1.93216 a37 1.90551 -0.00001 0.00073 0.00017 0.00089 1.90641 a38 1.90191 0.00001 0.00004 -0.00001 0.00003 1.90194 a39 1.90312 0.00000 -0.00008 -0.00003 -0.00010 1.90302 a40 1.89886 0.00000 0.00004 0.00002 0.00006 1.89892 d1 -0.00150 -0.00034 -0.00016 0.00034 0.00018 -0.00132 d2 0.00507 -0.00011 0.00007 -0.00060 -0.00054 0.00454 d3 -0.01678 -0.00023 -0.00042 0.00022 -0.00020 -0.01698 d4 3.11858 0.00005 -0.00038 0.00092 0.00053 3.11911 d6 5.41245 -0.00052 0.00151 -0.00193 -0.00042 5.41203 d7 3.39996 0.00005 0.00175 -0.00170 0.00006 3.40002 d8 1.25409 -0.00007 0.00154 -0.00176 -0.00023 1.25386 d10 3.45339 0.00017 -0.00079 -0.00395 -0.00474 3.44865 d11 1.39755 -0.00009 -0.00156 -0.00483 -0.00640 1.39116 d12 5.53106 0.00062 -0.00027 -0.00342 -0.00369 5.52737 d13 3.15393 0.00001 -0.00109 -0.00100 -0.00209 3.15184 d14 3.14834 -0.00011 -0.00010 0.00055 0.00046 3.14880 d15 3.12905 0.00001 -0.00005 0.00034 0.00029 3.12934 d16 3.15020 0.00002 0.00011 -0.00096 -0.00085 3.14935 d17 3.14857 0.00007 0.00024 -0.00089 -0.00064 3.14793 d18 7.65816 0.00024 0.00002 0.00373 0.00375 7.66191 d19 3.76201 -0.00003 0.00614 -0.02063 -0.01449 3.74752 d20 1.70347 0.00007 0.00649 -0.02047 -0.01398 1.68949 d21 5.82245 0.00006 0.00639 -0.02201 -0.01562 5.80683 d22 2.80863 -0.00006 0.01294 -0.03156 -0.01862 2.79001 d23 0.75671 -0.00006 0.01375 -0.03328 -0.01953 0.73718 d24 4.88746 -0.00006 0.01322 -0.03236 -0.01914 4.86832 d25 3.14402 0.00001 0.00419 0.00161 0.00581 3.14982 d26 1.05937 0.00006 0.00410 0.00130 0.00541 1.06477 d27 5.23364 -0.00001 0.00410 0.00197 0.00606 5.23971 d28 3.12556 0.00002 -0.00197 0.00575 0.00377 3.12934 d29 1.06803 0.00002 -0.00199 0.00634 0.00435 1.07238 d30 5.18138 0.00000 -0.00211 0.00616 0.00405 5.18543 d31 3.04877 -0.00005 -0.00774 -0.02227 -0.03002 3.01875 d32 1.00796 0.00000 -0.00824 -0.02263 -0.03086 0.97710 d33 5.15062 0.00020 -0.00865 -0.02412 -0.03277 5.11785 d34 1.19260 -0.00010 -0.01881 -0.01706 -0.03587 1.15672 d35 -0.93847 -0.00006 -0.01795 -0.01674 -0.03469 -0.97316 d36 3.29286 -0.00020 -0.01817 -0.01671 -0.03488 3.25799 d37 -2.19864 0.00001 0.01663 0.01128 0.02791 -2.17072 d38 1.97546 0.00001 0.01669 0.01116 0.02784 2.00331 d39 -0.11460 0.00002 0.01709 0.01151 0.02860 -0.08600 d5 9.60975 -0.00078 -0.00017 0.00441 0.00424 9.61398 d9 5.75959 -0.01656 0.00000 0.00000 0.00000 5.75959 Item Value Threshold Converged? Maximum Force 0.001378 0.002500 YES RMS Force 0.000233 0.001667 YES Maximum Displacement 0.035873 0.010000 NO RMS Displacement 0.009607 0.006667 NO Predicted change in Energy=-1.524032D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.364145( 1) 3 3 N 2 1.342354( 2) 1 121.429( 42) 4 4 C 3 1.343168( 3) 2 119.212( 43) 1 -0.076( 82) 0 5 5 C 4 1.364406( 4) 3 121.569( 44) 2 0.260( 83) 0 6 6 C 1 1.404762( 5) 2 121.451( 45) 3 -0.973( 84) 0 7 7 C 6 1.531285( 6) 1 121.823( 46) 2 178.712( 85) 0 8 8 Si 7 1.941851( 7) 6 117.467( 47) 1 550.841( 86) 0 9 9 C 8 1.901393( 8) 7 111.239( 48) 6 310.087( 87) 0 10 10 C 8 1.883264( 9) 7 109.610( 49) 6 194.807( 88) 0 11 11 C 8 1.882060( 10) 7 109.562( 50) 6 71.841( 89) 0 12 12 Si 7 1.958661( 11) 6 112.309( 51) 1 330.000( 90) 0 13 13 C 12 1.879671( 12) 7 113.725( 52) 6 197.593( 91) 0 14 14 C 12 1.890103( 13) 7 109.583( 53) 6 79.707( 92) 0 15 15 C 12 1.886757( 14) 7 109.433( 54) 6 316.695( 93) 0 16 16 C 3 1.495570( 15) 2 121.102( 55) 1 180.587( 94) 0 17 17 H 1 1.064118( 16) 2 117.586( 56) 3 180.413( 95) 0 18 18 H 2 1.068659( 17) 1 121.604( 57) 6 179.298( 96) 0 19 19 H 4 1.069579( 18) 3 116.742( 58) 2 180.444( 97) 0 20 20 H 5 1.062525( 19) 4 117.557( 59) 3 180.363( 98) 0 21 21 H 7 1.101886( 20) 6 103.949( 60) 1 438.995( 99) 0 22 22 H 9 1.087370( 21) 8 108.255( 61) 7 214.717(100) 0 23 23 H 9 1.087374( 22) 8 114.111( 62) 7 96.801(101) 0 24 24 H 9 1.088112( 23) 8 112.937( 63) 7 332.707(102) 0 25 25 H 10 1.088111( 24) 8 108.154( 64) 7 159.856(103) 0 26 26 H 10 1.088655( 25) 8 112.253( 65) 7 42.237(104) 0 27 27 H 10 1.081627( 26) 8 114.191( 66) 7 278.934(105) 0 28 28 H 11 1.087970( 27) 8 110.562( 67) 7 180.472(106) 0 29 29 H 11 1.087565( 28) 8 111.885( 68) 7 61.007(107) 0 30 30 H 11 1.088522( 29) 8 112.243( 69) 7 300.213(108) 0 31 31 H 13 1.089340( 30) 12 107.077( 70) 7 179.298(109) 0 32 32 H 13 1.085199( 31) 12 113.681( 71) 7 61.443(110) 0 33 33 H 13 1.084880( 32) 12 113.303( 72) 7 297.103(111) 0 34 34 H 14 1.088641( 33) 12 108.614( 73) 7 172.962(112) 0 35 35 H 14 1.088822( 34) 12 110.700( 74) 7 55.984(113) 0 36 36 H 14 1.085730( 35) 12 116.221( 75) 7 293.231(114) 0 37 37 H 15 1.085095( 36) 12 114.830( 76) 7 66.275(115) 0 38 38 H 15 1.088431( 37) 12 110.705( 77) 7 -55.758(116) 0 39 39 H 15 1.088283( 38) 12 109.229( 78) 7 186.669(117) 0 40 40 H 16 1.079058( 39) 3 108.973( 79) 2 -124.373(118) 0 41 41 H 16 1.079344( 40) 3 109.035( 80) 2 114.781(119) 0 42 42 H 16 1.077634( 41) 3 108.800( 81) 2 -4.928(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.364145 3 7 0 1.145414 0.000000 2.064104 4 6 0 2.316071 -0.001546 1.405575 5 6 0 2.368696 0.002160 0.042188 6 6 0 1.198210 0.020349 -0.732963 7 6 0 1.208812 -0.008725 -2.263935 8 14 0 2.915790 -0.300801 -3.142402 9 6 0 4.250551 0.869034 -2.460352 10 6 0 2.773496 0.149002 -4.965617 11 6 0 3.448689 -2.090153 -2.904943 12 14 0 -0.328638 -0.973575 -2.999915 13 6 0 -0.108833 -1.490927 -4.793570 14 6 0 -1.850007 0.147781 -2.977852 15 6 0 -0.607845 -2.556582 -2.011996 16 6 0 1.136908 -0.013125 3.559592 17 1 0 -0.943118 0.006794 -0.492777 18 1 0 -0.910159 -0.004304 1.924168 19 1 0 3.203828 -0.008892 2.002093 20 1 0 3.328899 -0.005316 -0.412688 21 1 0 0.976467 1.029445 -2.550941 22 1 0 4.917014 1.137994 -3.276355 23 1 0 4.878398 0.426079 -1.690948 24 1 0 3.840731 1.798596 -2.070542 25 1 0 3.775727 0.326982 -5.350116 26 1 0 2.208522 1.066512 -5.121020 27 1 0 2.330433 -0.623530 -5.579462 28 1 0 4.408662 -2.269794 -3.384381 29 1 0 2.735668 -2.786634 -3.340042 30 1 0 3.558337 -2.351413 -1.853943 31 1 0 -1.012598 -2.024344 -5.085694 32 1 0 0.723489 -2.168820 -4.952814 33 1 0 -0.001319 -0.651440 -5.472293 34 1 0 -2.660426 -0.355727 -3.502104 35 1 0 -1.653623 1.073522 -3.516340 36 1 0 -2.232380 0.418317 -1.998357 37 1 0 -0.914151 -2.403107 -0.982407 38 1 0 0.293740 -3.166222 -1.999125 39 1 0 -1.384595 -3.147366 -2.493652 40 1 0 1.706513 0.829045 3.921069 41 1 0 1.567513 -0.940271 3.905948 42 1 0 0.118125 0.066069 3.901795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364145 0.000000 3 N 2.360614 1.342354 0.000000 4 C 2.709212 2.316442 1.343168 0.000000 5 C 2.369072 2.712618 2.363168 1.364406 0.000000 6 C 1.404762 2.415365 2.797639 2.413180 1.404004 7 C 2.566458 3.824170 4.328512 3.832933 2.581406 8 Si 4.297325 5.375991 5.507487 4.597097 3.245414 9 C 4.987558 5.783527 5.555879 4.409706 3.248932 10 C 5.689624 6.912334 7.217328 6.389364 5.026284 11 C 4.969999 5.872590 5.862187 4.921957 3.772233 12 Si 3.171016 4.483400 5.363298 5.229500 4.181156 13 C 5.021257 6.336574 7.129073 6.821129 5.634892 14 C 3.508841 4.722002 5.866490 6.049209 5.190308 15 C 3.309640 4.278308 5.120998 5.172744 4.430195 16 C 3.736767 2.472391 1.495570 2.455677 3.726884 17 H 1.064118 2.082710 3.301462 3.771753 3.354746 18 H 2.128574 1.068659 2.060335 3.267645 3.780579 19 H 3.777958 3.266737 2.059367 1.069579 2.130445 20 H 3.354386 3.773425 3.301838 2.081325 1.062525 21 H 2.918997 4.164270 4.731483 4.302499 3.117360 22 H 6.017189 6.856114 6.636301 5.475758 4.335525 23 H 5.180696 5.771820 5.311979 4.041885 3.079297 24 H 4.719460 5.457402 5.253092 4.201010 3.139697 25 H 6.556430 7.710016 7.873762 6.919385 5.582311 26 H 5.678015 6.933425 7.341229 6.614284 5.274203 27 H 6.078660 7.350741 7.759971 7.012689 5.656492 28 H 6.003524 6.865622 6.744386 5.698031 4.589621 29 H 5.138588 6.113803 6.284825 5.518483 4.399037 30 H 4.650592 5.342939 5.167439 4.205894 3.248056 31 H 5.566651 6.835477 7.737867 7.570226 6.468001 32 H 5.455051 6.717976 7.356557 6.903803 5.689456 33 H 5.510932 6.867406 7.650925 7.286818 6.037687 34 H 4.412385 5.557409 6.752306 6.998305 6.162967 35 H 4.031323 5.263654 6.334699 6.414007 5.476311 36 H 3.025217 4.057700 5.299817 5.696616 5.050436 37 H 2.752402 3.480934 4.392944 4.680201 4.196687 38 H 3.756028 4.628481 5.221125 5.069219 4.302447 39 H 4.247507 5.167748 6.089335 6.228570 5.516992 40 H 4.355948 3.183922 2.109614 2.718301 4.020938 41 H 4.312498 3.130809 2.110608 2.773700 4.056934 42 H 3.904142 2.541257 2.106371 3.326659 4.468302 6 7 8 9 10 6 C 0.000000 7 C 1.531285 0.000000 8 Si 2.976342 1.941851 0.000000 9 C 3.608452 3.171942 1.901393 0.000000 10 C 4.518122 3.126051 1.883264 2.996079 0.000000 11 C 3.773112 3.124145 1.882060 3.097972 3.117062 12 Si 2.908302 1.958661 3.316510 4.965411 3.840233 13 C 4.525576 3.214368 3.645696 5.478827 3.320660 14 C 3.787795 3.144924 4.789689 6.164805 5.032692 15 C 3.396812 3.139314 4.333863 5.961533 5.241900 16 C 4.293124 5.823973 6.940021 6.834669 8.682389 17 H 2.154799 2.787121 4.691087 5.620410 5.817193 18 H 3.392075 4.693641 6.355778 6.827859 7.814214 19 H 3.391739 4.709468 5.160814 4.666883 6.982771 20 H 2.154779 2.814586 2.776564 2.409742 4.589275 21 H 2.091049 1.101886 2.424944 3.279263 3.136104 22 H 4.641926 4.011324 2.468395 1.087370 2.902823 23 H 3.824413 3.739415 2.546940 1.087374 3.902671 24 H 3.454591 3.198563 2.532166 1.088112 3.498801 25 H 5.296765 4.028184 2.451042 2.978257 1.088111 26 H 4.622794 3.212240 2.506931 3.359767 1.088655 27 H 5.018472 3.553693 2.527066 3.955180 1.081627 28 H 4.752028 4.075153 2.482772 3.275832 3.320338 29 H 4.127928 3.347547 2.500174 4.053719 3.355872 30 H 3.528746 3.343134 2.505594 3.349354 4.068238 31 H 5.292892 4.118216 4.709481 6.554754 4.367191 32 H 4.777548 3.483047 3.401951 5.280255 3.094347 33 H 4.934715 3.488704 3.749782 5.427894 2.932068 34 H 4.764310 4.077312 5.588075 7.095555 5.650144 35 H 4.121809 3.306556 4.786243 6.001350 4.749160 36 H 3.678117 3.477743 5.322557 6.514981 5.825457 37 H 3.224504 3.447078 4.873778 6.290101 5.998162 38 H 3.546191 3.298071 4.048810 5.670307 5.093129 39 H 4.450317 4.077940 5.197800 6.920076 5.853748 40 H 4.751040 6.261298 7.254759 6.869954 8.976308 41 H 4.751702 6.250112 7.204582 7.141572 9.019178 42 H 4.759166 6.261903 7.588296 7.628802 9.256828 11 12 13 14 15 11 C 0.000000 12 Si 3.940046 0.000000 13 C 4.072094 1.879671 0.000000 14 C 5.752377 1.890103 3.002313 0.000000 15 C 4.179758 1.886757 3.020229 3.128805 0.000000 16 C 7.172767 6.789509 8.573860 7.189278 6.368354 17 H 5.431731 2.761241 4.629904 2.649136 2.998555 18 H 6.831591 5.052153 6.926772 4.993620 4.700947 19 H 5.335785 6.199114 7.703972 7.096876 6.093643 20 H 3.251496 4.583541 5.763433 5.781399 4.956278 21 H 3.996134 2.432481 3.543944 2.991411 3.957284 22 H 3.565790 5.661449 5.871312 6.845597 6.765542 23 H 3.138355 5.548481 6.178482 6.856019 6.252855 24 H 3.996534 5.092377 5.816777 5.994406 6.225819 25 H 3.453747 4.905171 4.324852 6.108080 6.218817 26 H 4.051363 3.885642 3.466677 4.680694 5.542992 27 H 3.248774 3.721189 2.705554 4.983911 5.009688 28 H 1.087970 4.926460 4.795852 6.721671 5.208745 29 H 1.087565 3.576708 3.447141 5.456225 3.604956 30 H 1.088522 4.280217 4.778072 6.062947 4.174224 31 H 4.966195 2.433596 1.089340 3.140442 3.145587 32 H 3.409792 2.519801 1.085199 3.986226 3.251341 33 H 4.534726 2.514669 1.084880 3.206031 3.996385 34 H 6.378568 2.463974 3.076880 1.088641 3.358165 35 H 6.034587 2.492566 3.254857 1.088822 4.066246 36 H 6.276055 2.562170 3.995983 1.085730 3.389591 37 H 4.777913 2.541009 4.000696 3.371150 1.085095 38 H 3.454293 2.489304 3.282925 4.066469 1.088431 39 H 4.964625 2.469153 3.108212 3.362893 1.088283 40 H 7.625702 7.435812 9.199059 7.791538 7.212488 41 H 7.158861 7.161525 8.876653 7.762087 6.508971 42 H 7.878682 6.993859 8.836578 7.156100 6.509859 16 17 18 19 20 16 C 0.000000 17 H 4.555063 0.000000 18 H 2.620147 2.417195 0.000000 19 H 2.588045 4.839606 4.114727 0.000000 20 H 4.536948 4.272785 4.840507 2.418021 0.000000 21 H 6.200911 2.994438 4.965339 5.173915 3.343171 22 H 7.895850 6.585520 7.893429 5.666778 3.468408 23 H 6.462184 5.958310 6.838251 4.078227 2.054506 24 H 6.503184 5.346504 6.463676 4.501002 2.502908 25 H 9.298491 6.779658 8.659243 7.382064 4.968730 26 H 8.812888 5.698813 7.778656 7.272267 4.957060 27 H 9.236851 6.081760 8.196910 7.656408 5.298554 28 H 8.000981 6.495058 7.848757 5.964680 3.889050 29 H 7.606139 5.426198 6.981785 6.039324 4.081306 30 H 6.374736 5.260894 6.304799 4.525714 2.762974 31 H 9.132708 5.022473 7.295836 8.489818 6.690445 32 H 8.790847 5.234769 7.392348 7.693380 5.664067 33 H 9.125676 5.110365 7.480134 8.157958 6.091587 34 H 8.025253 3.483765 5.712387 8.050215 6.748281 35 H 7.683533 3.284000 5.595853 7.430986 5.968423 36 H 6.513758 2.024430 4.160899 6.763021 5.798416 37 H 5.527080 2.459308 3.768614 5.621143 4.906878 38 H 6.446107 3.723833 5.180669 5.869165 4.660504 39 H 7.267958 3.761266 5.442523 7.149501 6.034891 40 H 1.079058 5.213318 3.395447 2.574211 4.702100 41 H 1.079344 5.152571 3.307921 2.677621 4.756810 42 H 1.077634 4.521285 2.230096 3.624369 5.378562 21 22 23 24 25 21 H 0.000000 22 H 4.008231 0.000000 23 H 4.040879 1.738341 0.000000 24 H 3.004394 1.746071 1.762001 0.000000 25 H 4.020534 2.502151 3.822985 3.595202 0.000000 26 H 2.850375 3.277778 4.393607 3.536307 1.748005 27 H 3.706412 3.885572 4.765957 4.523297 1.744978 28 H 4.833173 3.447189 3.218089 4.312831 3.317825 29 H 4.275503 4.490549 4.199086 4.884376 3.849250 30 H 4.310691 4.005649 3.079544 4.165241 4.409568 31 H 4.439254 6.959482 7.227219 6.874650 5.341040 32 H 4.007729 5.597426 5.885281 5.810772 3.962705 33 H 3.509379 5.675757 6.266678 5.686469 3.903628 34 H 4.006296 7.726562 7.792649 6.996822 6.730922 35 H 2.802019 6.575334 6.813115 5.727476 5.779092 36 H 3.312933 7.298290 7.117423 6.228407 6.880406 37 H 4.221036 7.197505 6.485363 6.437953 6.966005 38 H 4.286518 6.444553 5.832554 6.102103 5.962873 39 H 4.798296 7.660758 7.255269 7.207329 6.845393 40 H 6.516137 7.887058 6.458945 6.433842 9.512550 41 H 6.776469 8.192913 6.644856 6.956101 9.599837 42 H 6.580475 8.700816 7.353134 7.247638 9.952085 26 27 28 29 30 26 H 0.000000 27 H 1.755356 0.000000 28 H 4.357461 3.442034 0.000000 29 H 4.277441 3.139783 1.751570 0.000000 30 H 4.917113 4.286353 1.752700 1.753480 0.000000 31 H 4.464331 3.658133 5.687246 4.204508 5.607552 32 H 3.563844 2.315788 4.006329 2.651715 4.203892 33 H 2.821019 2.334380 5.140659 4.073898 5.352898 34 H 5.324501 5.412560 7.324583 5.920591 6.735889 35 H 4.182249 4.796787 6.924339 5.847885 6.454322 36 H 5.467429 5.893133 7.297290 6.062452 6.420643 37 H 6.238385 5.901451 5.841197 4.361962 4.556905 38 H 5.597200 4.840683 4.433407 2.811612 3.367876 39 H 6.129463 5.449165 5.926665 4.221738 5.047311 40 H 9.059127 9.631166 8.382960 8.176554 6.848016 41 H 9.269532 9.521312 7.936540 7.568224 6.255481 42 H 9.315677 9.760333 8.772305 8.211800 7.127959 31 32 33 34 35 31 H 0.000000 32 H 1.747149 0.000000 33 H 1.748431 1.760014 0.000000 34 H 2.829730 4.103992 3.322640 0.000000 35 H 3.531368 4.269298 3.087289 1.748316 0.000000 36 H 4.121421 4.915207 4.265002 1.744599 1.751720 37 H 4.121907 4.301266 4.905168 3.686477 4.365156 38 H 3.540806 3.147026 4.298149 4.345678 4.906077 39 H 2.849253 3.383645 4.124973 3.230784 4.351340 40 H 9.831438 9.418033 9.661459 8.693523 8.164884 41 H 9.417102 8.983283 9.512942 8.549643 8.337951 42 H 9.296414 9.152339 9.402267 7.919342 7.693034 36 37 38 39 40 36 H 0.000000 37 H 3.275716 0.000000 38 H 4.385225 1.753585 0.000000 39 H 3.698399 1.749029 1.749777 0.000000 40 H 7.122021 6.431078 7.280577 8.155700 0.000000 41 H 7.151626 5.674025 6.437954 7.385194 1.774832 42 H 6.360876 5.569368 6.730484 7.313418 1.762238 41 42 41 H 0.000000 42 H 1.764501 0.000000 Interatomic angles: C1-C2-N3=121.4289 C2-N3-C4=119.212 N3-C4-C5=121.5691 C2-C1-C6=121.4511 C1-C6-C7=121.8228 C6-C7-Si8=117.4669 C7-Si8-C9=111.2395 C7-Si8-C10=109.6102 C9-Si8-C10=104.6768 C7-Si8-C11=109.5618 C9-Si8-C11=109.9329 C10-Si8-C11=111.7537 C6-C7-Si12=112.3088 Si8-C7-Si12=116.4826 C7-Si12-C13=113.7254 C7-Si12-C14=109.5833 C13-Si12-C14=105.5783 C7-Si12-C15=109.4335 C13-Si12-C15=106.6202 C14-Si12-C15=111.8724 C2-N3-C16=121.1017 C4-N3-C16=119.683 C2-C1-H17=117.5864 C6-C1-H17=120.9478 C1-C2-H18=121.6038 N3-C2-H18=116.9668 N3-C4-H19=116.7421 C5-C4-H19=121.6886 C4-C5-H20=117.5566 C6-C7-H21=103.9494 Si8-C7-H21=102.0777 Si12-C7-H21=101.5799 Si8-C9-H22=108.2553 Si8-C9-H23=114.1115 H22-C9-H23=106.1326 Si8-C9-H24=112.9367 H22-C9-H24=106.7608 H23-C9-H24=108.179 Si8-C10-H25=108.1539 Si8-C10-H26=112.2533 H25-C10-H26=106.8406 Si8-C10-H27=114.1914 H25-C10-H27=107.0724 H26-C10-H27=107.9601 Si8-C11-H28=110.5619 Si8-C11-H29=111.8852 H28-C11-H29=107.244 Si8-C11-H30=112.2428 H28-C11-H30=107.2759 H29-C11-H30=107.3742 Si12-C13-H31=107.0767 Si12-C13-H32=113.6812 H31-C13-H32=106.9229 Si12-C13-H33=113.3035 H31-C13-H33=107.0591 H32-C13-H33=108.3947 Si12-C14-H34=108.6136 Si12-C14-H35=110.6996 H34-C14-H35=106.8186 Si12-C14-H36=116.221 H34-C14-H36=106.7094 H35-C14-H36=107.3276 Si12-C15-H37=114.83 Si12-C15-H38=110.7046 H37-C15-H38=107.5674 Si12-C15-H39=109.229 H37-C15-H39=107.1724 H38-C15-H39=107.001 N3-C16-H40=108.9731 N3-C16-H41=109.035 H40-C16-H41=110.6294 N3-C16-H42=108.8 H40-C16-H42=109.5915 H41-C16-H42=109.7788 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.696423 -1.099886 -0.466390 2 6 0 -3.048992 -1.063281 -0.292869 3 7 0 -3.685391 0.079652 0.008156 4 6 0 -2.973375 1.210613 0.142558 5 6 0 -1.619356 1.226379 -0.024739 6 6 0 -0.911843 0.060276 -0.357693 7 6 0 0.610155 0.024077 -0.522141 8 14 0 1.602048 1.620327 -0.033347 9 6 0 0.852699 3.170769 -0.839511 10 6 0 3.348713 1.517170 -0.729911 11 6 0 1.607908 1.809900 1.839132 12 14 0 1.378208 -1.687810 0.039900 13 6 0 3.229716 -1.618464 0.356563 14 6 0 1.145379 -2.967393 -1.331576 15 6 0 0.574388 -2.235944 1.656463 16 6 0 -5.167043 0.108942 0.209600 17 1 0 -1.256086 -2.037429 -0.710241 18 1 0 -3.649532 -1.942333 -0.385888 19 1 0 -3.519292 2.096501 0.389897 20 1 0 -1.119140 2.155130 0.102396 21 1 0 0.758587 -0.014502 -1.613302 22 1 0 1.663062 3.854039 -1.082051 23 1 0 0.174507 3.723487 -0.193801 24 1 0 0.334151 2.955545 -1.771592 25 1 0 3.759032 2.524277 -0.766765 26 1 0 3.364391 1.132753 -1.748316 27 1 0 4.027668 0.919153 -0.137195 28 1 0 2.153104 2.705071 2.130867 29 1 0 2.086937 0.966175 2.330514 30 1 0 0.602661 1.896100 2.247700 31 1 0 3.537840 -2.614588 0.671930 32 1 0 3.510740 -0.934601 1.150927 33 1 0 3.807455 -1.371736 -0.527918 34 1 0 1.684772 -3.872454 -1.057604 35 1 0 1.578204 -2.613302 -2.265822 36 1 0 0.122531 -3.265007 -1.541377 37 1 0 -0.480270 -2.479789 1.581183 38 1 0 0.680061 -1.466525 2.419030 39 1 0 1.083702 -3.123392 2.027131 40 1 0 -5.597753 0.837604 -0.459658 41 1 0 -5.377657 0.364778 1.236816 42 1 0 -5.567085 -0.866706 -0.012595 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5544158 0.3067950 0.2282169 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1419.8024852270 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65737237 A.U. after 10 cycles Convg = 0.7096D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000272878 0.007728106 -0.000085192 2 6 -0.000021284 -0.000021232 -0.000022987 3 7 0.000047076 -0.000015637 -0.000038979 4 6 -0.000023475 -0.000020319 0.000066407 5 6 0.000020844 0.000219042 -0.000099093 6 6 0.001485202 -0.013648577 0.000407118 7 6 -0.003932368 0.010284219 -0.000290481 8 14 0.000056493 -0.000150421 0.000345950 9 6 -0.000059347 0.000021846 -0.000029293 10 6 -0.000073119 0.000044347 0.000044414 11 6 0.000039801 -0.000011788 -0.000013372 12 14 0.002838309 -0.004280718 0.000001158 13 6 0.000040665 0.000019854 0.000059003 14 6 -0.000116016 -0.000118253 -0.000050620 15 6 -0.000157494 0.000081188 0.000077381 16 6 0.000023204 0.000020106 0.000010235 17 1 0.000180606 -0.000053631 0.000220985 18 1 0.000012653 0.000021963 0.000020681 19 1 -0.000002067 -0.000042998 0.000010874 20 1 0.000070537 -0.000060044 -0.000123872 21 1 -0.000120030 -0.000113373 -0.000068387 22 1 -0.000008410 0.000062353 0.000011387 23 1 -0.000040929 -0.000073869 0.000028521 24 1 -0.000013075 -0.000003635 -0.000000510 25 1 -0.000036179 0.000002378 -0.000045152 26 1 -0.000013614 -0.000016254 -0.000012663 27 1 -0.000146963 -0.000124408 -0.000021200 28 1 0.000003897 0.000015019 -0.000004378 29 1 0.000037998 0.000013828 -0.000032027 30 1 0.000038865 0.000017486 -0.000019168 31 1 0.000014339 0.000004687 -0.000034032 32 1 0.000085337 0.000010243 -0.000014375 33 1 0.000066380 0.000051863 -0.000024578 34 1 -0.000046485 0.000031993 -0.000001813 35 1 -0.000006485 -0.000006526 0.000019417 36 1 -0.000013856 0.000149226 -0.000200441 37 1 0.000064825 -0.000092035 -0.000089014 38 1 -0.000009538 -0.000029262 0.000004895 39 1 -0.000019385 0.000073083 -0.000006897 40 1 -0.000003687 0.000010184 0.000021474 41 1 0.000003315 0.000006358 -0.000005037 42 1 0.000006337 -0.000006391 -0.000016337 ------------------------------------------------------------------- Cartesian Forces: Max 0.013648577 RMS 0.001774538 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000177( 1) 3 N 2 0.000030( 2) 1 -0.000772( 42) 4 C 3 0.000129( 3) 2 -0.000171( 43) 1 0.000473( 82) 0 5 C 4 0.000227( 4) 3 0.000048( 44) 2 0.000358( 83) 0 6 C 1 -0.000169( 5) 2 -0.001391( 45) 3 0.000418( 84) 0 7 C 6 0.000244( 6) 1 0.001995( 46) 2 0.000203( 85) 0 8 Si 7 -0.000272( 7) 6 0.000470( 47) 1 -0.000240( 86) 0 9 C 8 -0.000078( 8) 7 -0.000433( 48) 6 0.000096( 87) 0 10 C 8 0.000031( 9) 7 -0.001011( 49) 6 -0.000713( 88) 0 11 C 8 -0.000007( 10) 7 0.000601( 50) 6 -0.000028( 89) 0 12 Si 7 -0.000032( 11) 6 0.002897( 51) 1 -0.016615( 90) 0 13 C 12 0.000014( 12) 7 -0.000971( 52) 6 0.000004( 91) 0 14 C 12 0.000178( 13) 7 0.000491( 53) 6 0.001022( 92) 0 15 C 12 -0.000017( 14) 7 0.000535( 54) 6 0.000122( 93) 0 16 C 3 0.000010( 15) 2 0.000037( 55) 1 -0.000024( 94) 0 17 H 1 -0.000263( 16) 2 -0.000225( 56) 3 -0.000093( 95) 0 18 H 2 0.000000( 17) 1 0.000049( 57) 6 -0.000038( 96) 0 19 H 4 0.000005( 18) 3 -0.000021( 58) 2 0.000078( 97) 0 20 H 5 0.000117( 19) 4 0.000163( 59) 3 0.000106( 98) 0 21 H 7 -0.000064( 20) 6 0.000182( 60) 1 -0.000287( 99) 0 22 H 9 0.000002( 21) 8 0.000078( 61) 7 0.000100( 100) 0 23 H 9 0.000027( 22) 8 -0.000168( 62) 7 -0.000043( 101) 0 24 H 9 0.000002( 23) 8 -0.000027( 63) 7 0.000004( 102) 0 25 H 10 -0.000017( 24) 8 0.000113( 64) 7 0.000012( 103) 0 26 H 10 -0.000005( 25) 8 0.000025( 65) 7 -0.000040( 104) 0 27 H 10 0.000161( 26) 8 -0.000144( 66) 7 0.000152( 105) 0 28 H 11 0.000003( 27) 8 -0.000032( 67) 7 0.000004( 106) 0 29 H 11 -0.000021( 28) 8 0.000003( 68) 7 0.000090( 107) 0 30 H 11 -0.000019( 29) 8 -0.000002( 69) 7 -0.000081( 108) 0 31 H 13 -0.000005( 30) 12 0.000074( 70) 7 0.000016( 109) 0 32 H 13 0.000061( 31) 12 -0.000008( 71) 7 -0.000116( 110) 0 33 H 13 0.000062( 32) 12 -0.000017( 72) 7 0.000116( 111) 0 34 H 14 0.000021( 33) 12 0.000108( 73) 7 -0.000002( 112) 0 35 H 14 -0.000016( 34) 12 0.000016( 74) 7 -0.000022( 113) 0 36 H 14 -0.000139( 35) 12 0.000363( 75) 7 0.000202( 114) 0 37 H 15 -0.000116( 36) 12 0.000157( 76) 7 -0.000067( 115) 0 38 H 15 0.000009( 37) 12 0.000056( 77) 7 -0.000024( 116) 0 39 H 15 -0.000023( 38) 12 -0.000119( 78) 7 -0.000085( 117) 0 40 H 16 0.000013( 39) 3 0.000037( 79) 2 0.000017( 118) 0 41 H 16 -0.000006( 40) 3 -0.000007( 80) 2 0.000011( 119) 0 42 H 16 -0.000012( 41) 3 -0.000027( 81) 2 0.000012( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.016614617 RMS 0.001574615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 20 out of a maximum of 130 on scan point 18 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 13 14 15 16 17 18 20 19 Trust test=-4.31D-01 RLast= 1.05D-01 DXMaxT set to 5.00D-02 Eigenvalues --- -0.00076 0.00269 0.00336 0.00448 0.00641 Eigenvalues --- 0.00870 0.01355 0.02440 0.03630 0.04166 Eigenvalues --- 0.04856 0.07340 0.07736 0.07791 0.07864 Eigenvalues --- 0.08073 0.08246 0.08256 0.08340 0.08556 Eigenvalues --- 0.09072 0.09276 0.09375 0.09505 0.09613 Eigenvalues --- 0.10531 0.11061 0.13004 0.13537 0.15869 Eigenvalues --- 0.17167 0.17780 0.17883 0.18323 0.18743 Eigenvalues --- 0.18846 0.19527 0.19725 0.19934 0.20184 Eigenvalues --- 0.20623 0.21052 0.21766 0.22083 0.22761 Eigenvalues --- 0.23252 0.24456 0.26572 0.28348 0.29263 Eigenvalues --- 0.29951 0.30200 0.30293 0.30683 0.31176 Eigenvalues --- 0.31610 0.31718 0.31912 0.32373 0.32598 Eigenvalues --- 0.33088 0.33185 0.33336 0.33696 0.33902 Eigenvalues --- 0.34068 0.34211 0.34475 0.35113 0.35158 Eigenvalues --- 0.35550 0.36046 0.36405 0.36854 0.37616 Eigenvalues --- 0.38115 0.38351 0.38382 0.38407 0.38448 Eigenvalues --- 0.38480 0.38508 0.38531 0.38595 0.38623 Eigenvalues --- 0.38676 0.38822 0.39037 0.39276 0.39290 Eigenvalues --- 0.39490 0.39816 0.40168 0.40599 0.40758 Eigenvalues --- 0.40852 0.41171 0.41250 0.41312 0.41611 Eigenvalues --- 0.42976 0.43887 0.45806 0.47260 0.49076 Eigenvalues --- 0.50305 0.51748 0.52350 0.55632 0.56554 Eigenvalues --- 0.61515 0.66098 0.68513 0.76573 0.83508 Eigenvalues --- 1.01055 2.14793 3.48481 24.157071000.00000 RFO step: Lambda=-7.60284697D-04. Quartic linear search produced a step of -0.63921. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57786 -0.00018 0.00002 0.00007 0.00008 2.57794 r2 2.53668 0.00003 0.00007 -0.00002 0.00004 2.53673 r3 2.53822 0.00013 -0.00006 0.00004 -0.00002 2.53820 r4 2.57835 0.00023 -0.00001 -0.00007 -0.00008 2.57828 r5 2.65462 -0.00017 -0.00004 -0.00010 -0.00015 2.65447 r6 2.89371 0.00024 0.00004 -0.00004 0.00000 2.89371 r7 3.66957 -0.00027 -0.00046 -0.00024 -0.00071 3.66886 r8 3.59311 -0.00008 0.00002 0.00011 0.00013 3.59324 r9 3.55885 0.00003 -0.00020 -0.00042 -0.00062 3.55823 r10 3.55658 -0.00001 0.00007 0.00002 0.00009 3.55667 r11 3.70133 -0.00003 -0.00044 -0.00009 -0.00052 3.70081 r12 3.55206 0.00001 0.00010 0.00007 0.00018 3.55224 r13 3.57178 0.00018 -0.00032 0.00005 -0.00026 3.57152 r14 3.56545 -0.00002 0.00022 -0.00015 0.00007 3.56552 r15 2.82622 0.00001 0.00002 0.00000 0.00002 2.82624 r16 2.01089 -0.00026 -0.00020 -0.00014 -0.00034 2.01056 r17 2.01947 0.00000 0.00001 0.00000 0.00002 2.01949 r18 2.02121 0.00000 -0.00001 0.00000 -0.00002 2.02120 r19 2.00788 0.00012 0.00016 0.00021 0.00037 2.00825 r20 2.08226 -0.00006 0.00001 -0.00001 0.00000 2.08227 r21 2.05483 0.00000 -0.00007 -0.00004 -0.00010 2.05473 r22 2.05484 0.00003 0.00018 0.00014 0.00032 2.05516 r23 2.05623 0.00000 -0.00003 -0.00004 -0.00007 2.05616 r24 2.05623 -0.00002 0.00008 0.00016 0.00024 2.05647 r25 2.05726 0.00000 0.00007 0.00010 0.00017 2.05743 r26 2.04398 0.00016 -0.00010 -0.00024 -0.00034 2.04363 r27 2.05597 0.00000 0.00003 0.00001 0.00004 2.05600 r28 2.05520 -0.00002 0.00000 0.00000 0.00000 2.05520 r29 2.05701 -0.00002 0.00000 -0.00002 -0.00002 2.05699 r30 2.05855 -0.00001 -0.00003 -0.00002 -0.00005 2.05851 r31 2.05073 0.00006 0.00007 0.00002 0.00009 2.05082 r32 2.05013 0.00006 0.00003 0.00009 0.00012 2.05024 r33 2.05723 0.00002 0.00004 0.00000 0.00004 2.05728 r34 2.05758 -0.00002 0.00004 -0.00001 0.00004 2.05761 r35 2.05173 -0.00014 -0.00015 -0.00004 -0.00019 2.05154 r36 2.05053 -0.00012 -0.00007 -0.00012 -0.00018 2.05035 r37 2.05684 0.00001 0.00013 0.00004 0.00017 2.05701 r38 2.05656 -0.00002 -0.00006 0.00002 -0.00005 2.05651 r39 2.03912 0.00001 -0.00005 0.00003 -0.00001 2.03911 r40 2.03966 -0.00001 0.00004 -0.00002 0.00001 2.03968 r41 2.03643 -0.00001 0.00000 -0.00001 0.00000 2.03643 a1 2.11933 -0.00077 0.00012 0.00015 0.00026 2.11960 a2 2.08064 -0.00017 0.00007 0.00004 0.00011 2.08075 a3 2.12178 0.00005 -0.00012 -0.00013 -0.00026 2.12152 a4 2.11972 -0.00139 -0.00017 -0.00015 -0.00032 2.11940 a5 2.12621 0.00200 0.00144 0.00157 0.00300 2.12921 a6 2.05018 0.00047 -0.00111 -0.00053 -0.00164 2.04855 a7 1.94150 -0.00043 -0.00130 -0.00085 -0.00215 1.93935 a8 1.91306 -0.00101 0.00021 0.00028 0.00049 1.91355 a9 1.91221 0.00060 0.00054 0.00058 0.00111 1.91333 a10 1.96016 0.00290 0.00234 0.00109 0.00343 1.96359 a11 1.98488 -0.00097 -0.00097 -0.00043 -0.00140 1.98349 a12 1.91259 0.00049 0.00056 -0.00011 0.00045 1.91304 a13 1.90997 0.00054 -0.00021 0.00026 0.00005 1.91002 a14 2.11362 0.00004 -0.00028 -0.00003 -0.00031 2.11331 a15 2.05227 -0.00023 -0.00011 -0.00010 -0.00021 2.05206 a16 2.12239 0.00005 0.00007 -0.00005 0.00002 2.12241 a17 2.03753 -0.00002 0.00004 0.00001 0.00005 2.03759 a18 2.05175 0.00016 0.00018 0.00014 0.00032 2.05207 a19 1.81426 0.00018 -0.00008 0.00010 0.00002 1.81428 a20 1.88941 0.00008 0.00126 0.00067 0.00193 1.89134 a21 1.99162 -0.00017 -0.00202 -0.00161 -0.00363 1.98799 a22 1.97112 -0.00003 0.00023 0.00051 0.00074 1.97186 a23 1.88764 0.00011 -0.00017 -0.00068 -0.00085 1.88679 a24 1.95919 0.00002 -0.00065 -0.00125 -0.00190 1.95729 a25 1.99302 -0.00014 0.00070 0.00174 0.00244 1.99546 a26 1.92967 -0.00003 -0.00032 -0.00022 -0.00054 1.92913 a27 1.95276 0.00000 0.00004 0.00004 0.00008 1.95284 a28 1.95901 0.00000 0.00033 0.00021 0.00054 1.95954 a29 1.86884 0.00007 0.00022 0.00012 0.00034 1.86918 a30 1.98411 -0.00001 0.00017 0.00022 0.00039 1.98450 a31 1.97752 -0.00002 -0.00036 -0.00042 -0.00078 1.97674 a32 1.89567 0.00011 0.00049 -0.00019 0.00030 1.89597 a33 1.93207 0.00002 -0.00140 0.00033 -0.00106 1.93101 a34 2.02844 0.00036 0.00115 0.00006 0.00122 2.02966 a35 2.00416 0.00016 0.00012 0.00015 0.00027 2.00443 a36 1.93216 0.00006 0.00065 -0.00049 0.00016 1.93232 a37 1.90641 -0.00012 -0.00057 0.00034 -0.00023 1.90617 a38 1.90194 0.00004 -0.00002 0.00006 0.00004 1.90198 a39 1.90302 -0.00001 0.00006 -0.00003 0.00003 1.90305 a40 1.89892 -0.00003 -0.00004 -0.00003 -0.00007 1.89885 d1 -0.00132 0.00047 -0.00012 -0.00005 -0.00017 -0.00149 d2 0.00454 0.00036 0.00034 0.00024 0.00058 0.00512 d3 -0.01698 0.00042 0.00013 -0.00021 -0.00008 -0.01706 d4 3.11911 0.00020 -0.00034 -0.00058 -0.00092 3.11819 d6 5.41203 0.00010 0.00027 0.00183 0.00210 5.41413 d7 3.40002 -0.00071 -0.00004 0.00224 0.00220 3.40222 d8 1.25386 -0.00003 0.00014 0.00204 0.00219 1.25605 d10 3.44865 0.00000 0.00303 -0.00084 0.00219 3.45084 d11 1.39116 0.00102 0.00409 -0.00032 0.00377 1.39492 d12 5.52737 0.00012 0.00236 -0.00085 0.00151 5.52888 d13 3.15184 -0.00002 0.00134 -0.00084 0.00050 3.15234 d14 3.14880 -0.00009 -0.00029 -0.00025 -0.00054 3.14825 d15 3.12934 -0.00004 -0.00018 -0.00020 -0.00039 3.12895 d16 3.14935 0.00008 0.00055 0.00042 0.00097 3.15031 d17 3.14793 0.00011 0.00041 0.00046 0.00087 3.14880 d18 7.66191 -0.00029 -0.00239 -0.00203 -0.00442 7.65749 d19 3.74752 0.00010 0.00926 0.01013 0.01939 3.76691 d20 1.68949 -0.00004 0.00894 0.00999 0.01893 1.70842 d21 5.80683 0.00000 0.00998 0.01060 0.02058 5.82741 d22 2.79001 0.00001 0.01190 0.02015 0.03206 2.82207 d23 0.73718 -0.00004 0.01248 0.02147 0.03395 0.77113 d24 4.86832 0.00015 0.01223 0.02075 0.03299 4.90131 d25 3.14982 0.00000 -0.00371 0.00348 -0.00023 3.14959 d26 1.06477 0.00009 -0.00346 0.00365 0.00019 1.06496 d27 5.23971 -0.00008 -0.00388 0.00340 -0.00048 5.23923 d28 3.12934 0.00002 -0.00241 -0.00322 -0.00563 3.12370 d29 1.07238 -0.00012 -0.00278 -0.00350 -0.00628 1.06610 d30 5.18543 0.00012 -0.00259 -0.00345 -0.00603 5.17940 d31 3.01875 0.00000 0.01919 -0.00351 0.01567 3.03442 d32 0.97710 -0.00002 0.01973 -0.00362 0.01610 0.99321 d33 5.11785 0.00020 0.02094 -0.00384 0.01711 5.13496 d34 1.15672 -0.00007 0.02293 -0.01147 0.01146 1.16818 d35 -0.97316 -0.00002 0.02217 -0.01100 0.01118 -0.96199 d36 3.25799 -0.00008 0.02229 -0.01080 0.01149 3.26948 d37 -2.17072 0.00002 -0.01784 0.01127 -0.00658 -2.17730 d38 2.00331 0.00001 -0.01780 0.01126 -0.00654 1.99677 d39 -0.08600 0.00001 -0.01828 0.01154 -0.00675 -0.09275 d5 9.61398 -0.00024 -0.00271 -0.00240 -0.00511 9.60887 d9 5.75959 -0.01661 0.00000 0.00000 0.00000 5.75959 Item Value Threshold Converged? Maximum Force 0.002897 0.002500 NO RMS Force 0.000425 0.001667 YES Maximum Displacement 0.033953 0.010000 NO RMS Displacement 0.007073 0.006667 NO Predicted change in Energy=-1.481717D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.364189( 1) 3 3 N 2 1.342378( 2) 1 121.444( 42) 4 4 C 3 1.343160( 3) 2 119.218( 43) 1 -0.085( 82) 0 5 5 C 4 1.364365( 4) 3 121.554( 44) 2 0.293( 83) 0 6 6 C 1 1.404683( 5) 2 121.433( 45) 3 -0.977( 84) 0 7 7 C 6 1.531285( 6) 1 121.995( 46) 2 178.659( 85) 0 8 8 Si 7 1.941477( 7) 6 117.373( 47) 1 550.548( 86) 0 9 9 C 8 1.901461( 8) 7 111.116( 48) 6 310.207( 87) 0 10 10 C 8 1.882936( 9) 7 109.638( 49) 6 194.933( 88) 0 11 11 C 8 1.882107( 10) 7 109.626( 50) 6 71.966( 89) 0 12 12 Si 7 1.958385( 11) 6 112.505( 51) 1 330.000( 90) 0 13 13 C 12 1.879765( 12) 7 113.645( 52) 6 197.719( 91) 0 14 14 C 12 1.889965( 13) 7 109.609( 53) 6 79.923( 92) 0 15 15 C 12 1.886792( 14) 7 109.436( 54) 6 316.782( 93) 0 16 16 C 3 1.495581( 15) 2 121.084( 55) 1 180.616( 94) 0 17 17 H 1 1.063941( 16) 2 117.574( 56) 3 180.382( 95) 0 18 18 H 2 1.068669( 17) 1 121.605( 57) 6 179.276( 96) 0 19 19 H 4 1.069571( 18) 3 116.745( 58) 2 180.500( 97) 0 20 20 H 5 1.062721( 19) 4 117.575( 59) 3 180.413( 98) 0 21 21 H 7 1.101888( 20) 6 103.951( 60) 1 438.742( 99) 0 22 22 H 9 1.087314( 21) 8 108.366( 61) 7 215.828(100) 0 23 23 H 9 1.087542( 22) 8 113.903( 62) 7 97.885(101) 0 24 24 H 9 1.088076( 23) 8 112.979( 63) 7 333.886(102) 0 25 25 H 10 1.088237( 24) 8 108.105( 64) 7 161.693(103) 0 26 26 H 10 1.088744( 25) 8 112.145( 65) 7 44.182(104) 0 27 27 H 10 1.081444( 26) 8 114.331( 66) 7 280.824(105) 0 28 28 H 11 1.087989( 27) 8 110.531( 67) 7 180.458(106) 0 29 29 H 11 1.087563( 28) 8 111.890( 68) 7 61.018(107) 0 30 30 H 11 1.088513( 29) 8 112.274( 69) 7 300.186(108) 0 31 31 H 13 1.089316( 30) 12 107.096( 70) 7 178.975(109) 0 32 32 H 13 1.085248( 31) 12 113.704( 71) 7 61.083(110) 0 33 33 H 13 1.084943( 32) 12 113.259( 72) 7 296.758(111) 0 34 34 H 14 1.088664( 33) 12 108.631( 73) 7 173.860(112) 0 35 35 H 14 1.088841( 34) 12 110.639( 74) 7 56.907(113) 0 36 36 H 14 1.085629( 35) 12 116.291( 75) 7 294.211(114) 0 37 37 H 15 1.084997( 36) 12 114.846( 76) 7 66.932(115) 0 38 38 H 15 1.088521( 37) 12 110.714( 77) 7 -55.118(116) 0 39 39 H 15 1.088257( 38) 12 109.216( 78) 7 187.327(117) 0 40 40 H 16 1.079052( 39) 3 108.976( 79) 2 -124.750(118) 0 41 41 H 16 1.079352( 40) 3 109.037( 80) 2 114.406(119) 0 42 42 H 16 1.077632( 41) 3 108.796( 81) 2 -5.314(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.364189 3 7 0 1.145251 0.000000 2.064459 4 6 0 2.316144 -0.001747 1.406369 5 6 0 2.368922 0.002429 0.043031 6 6 0 1.198377 0.020442 -0.732536 7 6 0 1.214106 -0.009682 -2.263444 8 14 0 2.926652 -0.292738 -3.133157 9 6 0 4.249522 0.884563 -2.440675 10 6 0 2.792573 0.157832 -4.956467 11 6 0 3.468601 -2.079416 -2.895672 12 14 0 -0.317829 -0.974625 -3.009990 13 6 0 -0.082552 -1.492027 -4.801765 14 6 0 -1.838838 0.147178 -3.002681 15 6 0 -0.603839 -2.557645 -2.023974 16 6 0 1.135892 -0.013764 3.559948 17 1 0 -0.943067 0.006282 -0.492499 18 1 0 -0.910157 -0.004021 1.924235 19 1 0 3.203700 -0.010007 2.003159 20 1 0 3.329198 -0.006063 -0.412133 21 1 0 0.977478 1.027095 -2.551990 22 1 0 4.908989 1.175679 -3.254682 23 1 0 4.885200 0.435288 -1.681192 24 1 0 3.830193 1.802372 -2.033613 25 1 0 3.798830 0.308556 -5.342459 26 1 0 2.253022 1.090927 -5.110026 27 1 0 2.327596 -0.601631 -5.570091 28 1 0 4.431838 -2.252382 -3.371043 29 1 0 2.761848 -2.779365 -3.335405 30 1 0 3.575216 -2.341998 -1.844698 31 1 0 -0.981063 -2.030788 -5.100132 32 1 0 0.755019 -2.164856 -4.955195 33 1 0 0.024500 -0.651836 -5.479792 34 1 0 -2.650115 -0.363490 -3.518662 35 1 0 -1.641894 1.064396 -3.555401 36 1 0 -2.220230 0.433833 -2.027510 37 1 0 -0.928139 -2.404588 -0.999951 38 1 0 0.300997 -3.162061 -1.995153 39 1 0 -1.368850 -3.153795 -2.517601 40 1 0 1.710609 0.824604 3.922152 41 1 0 1.560483 -0.943755 3.906126 42 1 0 0.117448 0.071882 3.901600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364189 0.000000 3 N 2.360846 1.342378 0.000000 4 C 2.709686 2.316529 1.343160 0.000000 5 C 2.369315 2.712427 2.362954 1.364365 0.000000 6 C 1.404683 2.415115 2.797575 2.413464 1.404281 7 C 2.568526 3.825424 4.328462 3.831720 2.579452 8 Si 4.297401 5.373743 5.502209 4.589628 3.238264 9 C 4.979737 5.772164 5.542128 4.395820 3.237840 10 C 5.691216 6.911878 7.213320 6.382642 5.019821 11 C 4.973940 5.873805 5.858740 4.914511 3.765547 12 Si 3.179772 4.492700 5.370339 5.233405 4.182607 13 C 5.028907 6.344443 7.132929 6.820235 5.631623 14 C 3.524072 4.740521 5.882377 6.060180 5.196399 15 C 3.317023 4.287869 5.129927 5.179399 4.434389 16 C 3.736799 2.472205 1.495581 2.455818 3.726839 17 H 1.063941 2.082476 3.301386 3.772031 3.355008 18 H 2.128634 1.068669 2.060189 3.267600 3.780388 19 H 3.778418 3.266814 2.059386 1.069571 2.130519 20 H 3.354616 3.773449 3.301995 2.081645 1.062721 21 H 2.919425 4.164954 4.732301 4.303388 3.117722 22 H 6.006109 6.842102 6.621269 5.462103 4.324738 23 H 5.184695 5.773127 5.310989 4.040307 3.080903 24 H 4.696222 5.428073 5.220312 4.169012 3.112483 25 H 6.562635 7.713977 7.873952 6.916741 5.580488 26 H 5.690219 6.941303 7.341016 6.607671 5.268041 27 H 6.066760 7.339204 7.748952 7.002213 5.645683 28 H 6.006525 6.865627 6.739404 5.689040 4.582106 29 H 5.145639 6.118730 6.284647 5.513459 4.393927 30 H 4.655108 5.344537 5.164416 4.198985 3.242684 31 H 5.576552 6.846462 7.744462 7.571205 6.465950 32 H 5.459909 6.722445 7.356251 6.898235 5.681907 33 H 5.518479 6.874996 7.654848 7.286526 6.035392 34 H 4.419979 5.567537 6.760782 7.003608 6.165249 35 H 4.058279 5.294442 6.362699 6.435983 5.492097 36 H 3.037833 4.076917 5.315909 5.706132 5.053075 37 H 2.764668 3.497520 4.412664 4.699936 4.213331 38 H 3.750981 4.623246 5.214580 5.061497 4.294706 39 H 4.261278 5.185409 6.104294 6.237959 5.521733 40 H 4.357686 3.185801 2.109650 2.716375 4.019568 41 H 4.310870 3.128454 2.110646 2.776182 4.058613 42 H 3.904029 2.541145 2.106331 3.326540 4.467943 6 7 8 9 10 6 C 0.000000 7 C 1.531285 0.000000 8 Si 2.974558 1.941477 0.000000 9 C 3.601934 3.169358 1.901461 0.000000 10 C 4.516849 3.126018 1.882936 2.996673 0.000000 11 C 3.773921 3.125101 1.882107 3.098715 3.115954 12 Si 2.911329 1.958385 3.317649 4.964010 3.840029 13 C 4.526253 3.212747 3.643879 5.476293 3.318480 14 C 3.793981 3.145083 4.787530 6.158548 5.026665 15 C 3.400342 3.139170 4.338716 5.964692 5.244897 16 C 4.293075 5.823918 6.934140 6.819762 8.677750 17 H 2.154901 2.791039 4.694381 5.615135 5.822798 18 H 3.391894 4.695656 6.354658 6.816473 7.815399 19 H 3.392090 4.707694 5.151547 4.652060 6.973778 20 H 2.154938 2.810868 2.765537 2.398998 4.578842 21 H 2.091066 1.101888 2.424664 3.277038 3.135554 22 H 4.632973 4.004971 2.469955 1.087314 2.900225 23 H 3.829453 3.743520 2.544432 1.087542 3.896600 24 H 3.434317 3.190653 2.532759 1.088076 3.510590 25 H 5.300637 4.032667 2.450156 2.992534 1.088237 26 H 4.628243 3.223928 2.505258 3.339766 1.088744 27 H 5.006401 3.538952 2.528424 3.961795 1.081444 28 H 4.752128 4.075571 2.482414 3.277079 3.318115 29 H 4.130168 3.348992 2.500275 4.054391 3.354983 30 H 3.530919 3.345128 2.506038 3.349712 4.067527 31 H 5.294658 4.117091 4.707446 6.552176 4.364748 32 H 4.775242 3.478658 3.397151 5.275730 3.089742 33 H 4.936232 3.488900 3.749418 5.426561 2.931153 34 H 4.766633 4.078353 5.590523 7.093989 5.653487 35 H 4.138302 3.313538 4.784528 5.998644 4.738073 36 H 3.678957 3.470884 5.314203 6.498581 5.812328 37 H 3.236410 3.452710 4.885682 6.300982 6.005306 38 H 3.539465 3.292908 4.052422 5.671376 5.098923 39 H 4.455658 4.076973 5.197681 6.919563 5.850844 40 H 4.751334 6.261321 7.246006 6.850930 8.969119 41 H 4.751629 6.249485 7.200121 7.131308 9.015380 42 H 4.758810 6.262354 7.583692 7.613076 9.253595 11 12 13 14 15 11 C 0.000000 12 Si 3.945970 0.000000 13 C 4.072947 1.879765 0.000000 14 C 5.756569 1.889965 3.001373 0.000000 15 C 4.192056 1.886792 3.020497 3.130361 0.000000 16 C 7.168226 6.797105 8.578351 7.207150 6.377945 17 H 5.439503 2.773241 4.642757 2.668946 3.005697 18 H 6.834639 5.063547 6.938168 5.015956 4.712025 19 H 5.324582 6.201880 7.700833 7.107062 6.099640 20 H 3.238239 4.581242 5.754736 5.782994 4.957558 21 H 3.996777 2.427852 3.539933 2.984797 3.953445 22 H 3.577604 5.657146 5.867333 6.830409 6.770792 23 H 3.131366 5.552033 6.175037 6.858719 6.261366 24 H 3.992765 5.086365 5.815952 5.984703 6.218559 25 H 3.434855 4.902432 4.312722 6.106054 6.213770 26 H 4.053649 3.909722 3.495938 4.698391 5.567535 27 H 3.261634 3.700205 2.681780 4.950908 4.999425 28 H 1.087989 4.931770 4.796334 6.724207 5.221669 29 H 1.087563 3.584325 3.449356 5.462753 3.618959 30 H 1.088513 4.287588 4.779744 6.070330 4.188454 31 H 4.966036 2.433938 1.089316 3.143027 3.143664 32 H 3.407706 2.520213 1.085248 3.985713 3.254663 33 H 4.536242 2.514220 1.084943 3.201020 3.996197 34 H 6.385233 2.464101 3.084207 1.088664 3.351962 35 H 6.036220 2.491631 3.243497 1.088841 4.067186 36 H 6.279564 2.562841 3.996886 1.085629 3.400246 37 H 4.799043 2.541167 4.000197 3.369245 1.084997 38 H 3.466521 2.489521 3.288342 4.067563 1.088521 39 H 4.969724 2.468983 3.103779 3.369365 1.088257 40 H 7.616206 7.443546 9.202659 7.810941 7.221682 41 H 7.155074 7.166706 8.878487 7.776704 6.515751 42 H 7.877894 7.003908 8.845020 7.176477 6.522814 16 17 18 19 20 16 C 0.000000 17 H 4.554646 0.000000 18 H 2.619535 2.416980 0.000000 19 H 2.588326 4.839860 4.114618 0.000000 20 H 4.537408 4.273038 4.840532 2.418554 0.000000 21 H 6.201956 2.995339 4.966181 5.175039 3.343201 22 H 7.879734 6.575994 7.878790 5.653207 3.460107 23 H 6.459760 5.963701 6.839463 4.074331 2.055832 24 H 6.468812 5.327755 6.434169 4.469087 2.480047 25 H 9.297739 6.789629 8.664704 7.376568 4.962625 26 H 8.811173 5.719527 7.790086 7.260389 4.942848 27 H 9.226232 6.070316 8.185665 7.646679 5.287952 28 H 7.994579 6.502091 7.850606 5.951354 3.875166 29 H 7.605141 5.437677 6.989275 6.030327 4.069227 30 H 6.370335 5.268561 6.307897 4.514666 2.751246 31 H 9.140398 5.037994 7.311262 8.488377 6.682454 32 H 8.790899 5.245282 7.400579 7.684927 5.650327 33 H 9.130127 5.122733 7.490852 8.155600 6.084342 34 H 8.035103 3.494053 5.725540 8.054974 6.747626 35 H 7.714059 3.315016 5.630574 7.451960 5.978107 36 H 6.533267 2.042108 4.186203 6.772171 5.796473 37 H 5.546976 2.463742 3.783373 5.641345 4.921724 38 H 6.439562 3.720761 5.177037 5.860684 4.651480 39 H 7.284925 3.777356 5.464557 7.157436 6.034307 40 H 1.079052 5.215438 3.398044 2.570687 4.700624 41 H 1.079352 5.149586 3.303794 2.682038 4.759724 42 H 1.077632 4.520742 2.229732 3.624325 5.378634 21 22 23 24 25 21 H 0.000000 22 H 3.996578 0.000000 23 H 4.047075 1.739142 0.000000 24 H 3.001292 1.745724 1.762430 0.000000 25 H 4.032746 2.518565 3.821143 3.630555 0.000000 26 H 2.859132 3.240933 4.372085 3.529581 1.748042 27 H 3.685716 3.896606 4.768655 4.532516 1.744931 28 H 4.833055 3.463064 3.206978 4.311812 3.293263 29 H 4.276313 4.501012 4.192737 4.881427 3.826075 30 H 4.312689 4.017593 3.075079 4.156501 4.394288 31 H 4.436165 6.955561 7.223830 6.873488 5.327159 32 H 4.001679 5.595211 5.876925 5.807859 3.941133 33 H 3.506993 5.670023 6.263993 5.690570 3.897022 34 H 4.003450 7.718729 7.797135 6.992190 6.735486 35 H 2.805233 6.558725 6.819926 5.727493 5.776360 36 H 3.294294 7.272005 7.113865 6.203269 6.872675 37 H 4.220977 7.209312 6.505682 6.434958 6.968698 38 H 4.279804 6.452595 5.835615 6.091165 5.956884 39 H 4.794401 7.661520 7.259080 7.199158 6.831735 40 H 6.518665 7.865102 6.451903 6.396859 9.511045 41 H 6.777271 8.184232 6.646324 6.926275 9.597645 42 H 6.580343 8.682718 7.350584 7.211506 9.952950 26 27 28 29 30 26 H 0.000000 27 H 1.755555 0.000000 28 H 4.353047 3.462459 0.000000 29 H 4.288047 3.150384 1.751528 0.000000 30 H 4.918896 4.296973 1.752587 1.753586 0.000000 31 H 4.494942 3.634636 5.686682 4.205236 5.608420 32 H 3.587215 2.301037 4.004523 2.651170 4.202390 33 H 2.853114 2.305413 5.141323 4.076499 5.355197 34 H 5.356166 5.389127 7.331014 5.929534 6.743248 35 H 4.193796 4.753049 6.922804 5.849430 6.461289 36 H 5.472080 5.857030 7.298688 6.070942 6.428519 37 H 6.263476 5.893780 5.862985 4.383013 4.582327 38 H 5.621453 4.841806 4.447970 2.828165 3.378705 39 H 6.152746 5.430925 5.932022 4.227489 5.055254 40 H 9.052369 9.618602 8.370402 8.171036 6.838179 41 H 9.268794 9.513369 7.931858 7.566539 6.251896 42 H 9.317110 9.749426 8.769692 8.215638 7.127617 31 32 33 34 35 31 H 0.000000 32 H 1.747272 0.000000 33 H 1.748372 1.760139 0.000000 34 H 2.840188 4.111384 3.329075 0.000000 35 H 3.521798 4.258248 3.070114 1.748348 0.000000 36 H 4.129274 4.916974 4.258608 1.744724 1.751152 37 H 4.117525 4.305165 4.903941 3.670857 4.367336 38 H 3.544623 3.156327 4.303532 4.343057 4.906336 39 H 2.842709 3.380929 4.120169 3.229484 4.352553 40 H 9.838698 9.415801 9.665371 8.705929 8.198205 41 H 9.420923 8.981251 9.515246 8.555309 8.364345 42 H 9.309089 9.157091 9.409725 7.931535 7.725751 36 37 38 39 40 36 H 0.000000 37 H 3.283598 0.000000 38 H 4.391821 1.753558 0.000000 39 H 3.719693 1.748942 1.749688 0.000000 40 H 7.141616 6.451184 7.272895 8.171973 0.000000 41 H 7.169350 5.691824 6.429018 7.397941 1.774793 42 H 6.383580 5.590292 6.727836 7.336227 1.762150 41 42 41 H 0.000000 42 H 1.764622 0.000000 Interatomic angles: C1-C2-N3=121.4439 C2-N3-C4=119.2182 N3-C4-C5=121.5543 C2-C1-C6=121.4326 C1-C6-C7=121.995 C6-C7-Si8=117.3731 C7-Si8-C9=111.1165 C7-Si8-C10=109.6383 C9-Si8-C10=104.7163 C7-Si8-C11=109.6256 C9-Si8-C11=109.9671 C10-Si8-C11=111.7062 C6-C7-Si12=112.5053 Si8-C7-Si12=116.5771 C7-Si12-C13=113.6454 C7-Si12-C14=109.6091 C13-Si12-C14=105.5329 C7-Si12-C15=109.4363 C13-Si12-C15=106.6286 C14-Si12-C15=111.9613 C2-N3-C16=121.0839 C4-N3-C16=119.6941 C2-C1-H17=117.5745 C6-C1-H17=120.9787 C1-C2-H18=121.605 N3-C2-H18=116.9506 N3-C4-H19=116.7452 C5-C4-H19=121.7002 C4-C5-H20=117.5749 C6-C7-H21=103.9506 Si8-C7-H21=102.0813 Si12-C7-H21=101.2914 Si8-C9-H22=108.366 Si8-C9-H23=113.9035 H22-C9-H23=106.1949 Si8-C9-H24=112.9791 H22-C9-H24=106.7367 H23-C9-H24=108.2079 Si8-C10-H25=108.1052 Si8-C10-H26=112.1447 H25-C10-H26=106.8286 Si8-C10-H27=114.3314 H25-C10-H27=107.0722 H26-C10-H27=107.9848 Si8-C11-H28=110.5311 Si8-C11-H29=111.8896 H28-C11-H29=107.239 Si8-C11-H30=112.2736 H28-C11-H30=107.2651 H29-C11-H30=107.3844 Si12-C13-H31=107.0962 Si12-C13-H32=113.7036 H31-C13-H32=106.932 Si12-C13-H33=113.2587 H31-C13-H33=107.0512 H32-C13-H33=108.3978 Si12-C14-H34=108.6308 Si12-C14-H35=110.6386 H34-C14-H35=106.8184 Si12-C14-H36=116.2908 H34-C14-H36=106.726 H35-C14-H36=107.283 Si12-C15-H37=114.8456 Si12-C15-H38=110.7136 H37-C15-H38=107.5655 Si12-C15-H39=109.2156 H37-C15-H39=107.1735 H38-C15-H39=106.9885 N3-C16-H40=108.9756 N3-C16-H41=109.0368 H40-C16-H41=110.6256 N3-C16-H42=108.7962 H40-C16-H42=109.5841 H41-C16-H42=109.7895 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.696484 -1.107430 -0.467448 2 6 0 -3.049166 -1.071353 -0.294353 3 7 0 -3.686206 0.070828 0.008270 4 6 0 -2.974850 1.201911 0.145025 5 6 0 -1.620869 1.218439 -0.022180 6 6 0 -0.912588 0.052897 -0.356626 7 6 0 0.609795 0.022077 -0.518593 8 14 0 1.591733 1.625153 -0.033536 9 6 0 0.830551 3.166774 -0.845671 10 6 0 3.339082 1.531636 -0.728858 11 6 0 1.596987 1.821136 1.838331 12 14 0 1.388731 -1.685445 0.040779 13 6 0 3.239027 -1.601037 0.361397 14 6 0 1.171232 -2.962839 -1.335057 15 6 0 0.585978 -2.243031 1.654678 16 6 0 -5.167902 0.098561 0.209688 17 1 0 -1.256094 -2.044542 -0.712089 18 1 0 -3.649564 -1.950311 -0.389261 19 1 0 -3.521193 2.086937 0.394465 20 1 0 -1.120464 2.146950 0.107582 21 1 0 0.760109 -0.019249 -1.609399 22 1 0 1.635895 3.848012 -1.109467 23 1 0 0.163007 3.724548 -0.192968 24 1 0 0.296203 2.941814 -1.766418 25 1 0 3.754165 2.537570 -0.736846 26 1 0 3.352781 1.176820 -1.758072 27 1 0 4.015056 0.913810 -0.153643 28 1 0 2.137241 2.720533 2.126311 29 1 0 2.081320 0.982084 2.332503 30 1 0 0.591609 1.903269 2.247391 31 1 0 3.554317 -2.593638 0.680685 32 1 0 3.513528 -0.912115 1.153735 33 1 0 3.816242 -1.353094 -0.523164 34 1 0 1.703307 -3.870227 -1.054466 35 1 0 1.619487 -2.608638 -2.261978 36 1 0 0.150925 -3.256377 -1.561770 37 1 0 -0.463939 -2.504836 1.574971 38 1 0 0.674952 -1.470194 2.416048 39 1 0 1.108423 -3.120798 2.030017 40 1 0 -5.598517 0.832514 -0.453815 41 1 0 -5.378720 0.346272 1.238860 42 1 0 -5.567889 -0.875254 -0.020497 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5542066 0.3067079 0.2281712 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1419.6806768583 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65737967 A.U. after 10 cycles Convg = 0.8041D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000192736 0.007632253 -0.000255496 2 6 0.000007017 0.000039564 0.000034536 3 7 -0.000096949 -0.000009463 -0.000018976 4 6 0.000004511 -0.000010943 -0.000019142 5 6 -0.000047576 -0.000003839 0.000023149 6 6 0.001969243 -0.013784125 0.000321081 7 6 -0.004343102 0.010598234 -0.000292302 8 14 -0.000113600 -0.000108161 0.000023396 9 6 -0.000001921 0.000013675 -0.000119995 10 6 0.000066585 0.000040225 0.000020711 11 6 0.000054790 0.000030421 0.000028699 12 14 0.002913675 -0.004484849 0.000177389 13 6 -0.000047215 -0.000049341 0.000030661 14 6 -0.000060342 -0.000104388 0.000035880 15 6 -0.000127700 0.000058055 -0.000009596 16 6 0.000045302 0.000016770 0.000006490 17 1 -0.000103777 -0.000070444 -0.000100914 18 1 0.000002564 -0.000004799 -0.000013271 19 1 0.000003244 -0.000012980 0.000010648 20 1 -0.000152823 -0.000043789 0.000139965 21 1 0.000099859 0.000065093 0.000004960 22 1 0.000020403 -0.000032250 -0.000023752 23 1 0.000057131 0.000090682 -0.000044727 24 1 0.000002319 -0.000033665 0.000014203 25 1 0.000005100 0.000046150 -0.000004906 26 1 -0.000030526 -0.000028484 -0.000002546 27 1 0.000045739 -0.000019448 0.000021099 28 1 0.000002393 0.000011500 -0.000012489 29 1 0.000020158 0.000021578 -0.000012155 30 1 0.000008778 -0.000003402 -0.000018214 31 1 -0.000008285 -0.000000771 -0.000020547 32 1 -0.000006806 -0.000007833 0.000008383 33 1 -0.000002199 -0.000007532 0.000018518 34 1 -0.000032059 0.000028921 -0.000019275 35 1 0.000020845 -0.000025015 -0.000007806 36 1 0.000069668 0.000085402 0.000029981 37 1 0.000024237 -0.000021658 0.000024931 38 1 -0.000024802 0.000019526 -0.000016511 39 1 -0.000055230 0.000067203 0.000036710 40 1 -0.000004380 0.000011380 0.000010679 41 1 -0.000000263 0.000002823 -0.000003827 42 1 0.000008728 -0.000012276 -0.000005625 ------------------------------------------------------------------- Cartesian Forces: Max 0.013784125 RMS 0.001809353 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000165( 1) 3 N 2 -0.000130( 2) 1 0.000245( 42) 4 C 3 -0.000244( 3) 2 -0.000261( 43) 1 -0.000340( 82) 0 5 C 4 -0.000171( 4) 3 -0.000377( 44) 2 -0.000099( 83) 0 6 C 1 0.000240( 5) 2 0.000939( 45) 3 -0.000229( 84) 0 7 C 6 -0.000008( 6) 1 -0.001450( 46) 2 0.000049( 85) 0 8 Si 7 0.000175( 7) 6 0.000576( 47) 1 -0.000776( 86) 0 9 C 8 0.000015( 8) 7 0.000559( 48) 6 -0.000601( 87) 0 10 C 8 -0.000030( 9) 7 0.000225( 49) 6 0.000084( 88) 0 11 C 8 -0.000034( 10) 7 0.000373( 50) 6 -0.000102( 89) 0 12 Si 7 -0.000005( 11) 6 -0.001224( 51) 1 -0.016682( 90) 0 13 C 12 -0.000025( 12) 7 0.000266( 52) 6 0.000147( 91) 0 14 C 12 -0.000007( 13) 7 -0.000226( 53) 6 -0.000014( 92) 0 15 C 12 -0.000057( 14) 7 0.000383( 54) 6 0.000548( 93) 0 16 C 3 0.000007( 15) 2 0.000123( 55) 1 -0.000004( 94) 0 17 H 1 0.000138( 16) 2 0.000084( 56) 3 -0.000127( 95) 0 18 H 2 -0.000009( 17) 1 -0.000020( 57) 6 0.000008( 96) 0 19 H 4 0.000009( 18) 3 -0.000014( 58) 2 0.000023( 97) 0 20 H 5 -0.000198( 19) 4 -0.000123( 59) 3 0.000080( 98) 0 21 H 7 0.000039( 20) 6 -0.000031( 60) 1 0.000226( 99) 0 22 H 9 0.000022( 21) 8 -0.000046( 61) 7 -0.000063( 100) 0 23 H 9 -0.000035( 22) 8 0.000211( 62) 7 0.000077( 101) 0 24 H 9 -0.000024( 23) 8 -0.000010( 63) 7 0.000051( 102) 0 25 H 10 0.000013( 24) 8 0.000025( 64) 7 -0.000085( 103) 0 26 H 10 -0.000009( 25) 8 0.000003( 65) 7 -0.000078( 104) 0 27 H 10 -0.000018( 26) 8 -0.000047( 66) 7 -0.000085( 105) 0 28 H 11 0.000006( 27) 8 -0.000030( 67) 7 -0.000013( 106) 0 29 H 11 -0.000022( 28) 8 -0.000018( 68) 7 0.000041( 107) 0 30 H 11 -0.000016( 29) 8 0.000021( 69) 7 -0.000015( 108) 0 31 H 13 0.000013( 30) 12 0.000032( 70) 7 0.000018( 109) 0 32 H 13 -0.000002( 31) 12 -0.000014( 71) 7 0.000022( 110) 0 33 H 13 -0.000018( 32) 12 -0.000020( 72) 7 0.000001( 111) 0 34 H 14 0.000019( 33) 12 0.000080( 73) 7 -0.000037( 112) 0 35 H 14 -0.000013( 34) 12 -0.000059( 74) 7 0.000021( 113) 0 36 H 14 0.000025( 35) 12 -0.000037( 75) 7 0.000202( 114) 0 37 H 15 0.000013( 36) 12 0.000050( 76) 7 -0.000056( 115) 0 38 H 15 -0.000032( 37) 12 -0.000022( 77) 7 -0.000023( 116) 0 39 H 15 -0.000015( 38) 12 -0.000052( 78) 7 -0.000174( 117) 0 40 H 16 0.000010( 39) 3 0.000016( 79) 2 0.000019( 118) 0 41 H 16 -0.000004( 40) 3 -0.000006( 80) 2 0.000002( 119) 0 42 H 16 -0.000011( 41) 3 -0.000004( 81) 2 0.000022( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.016681949 RMS 0.001544394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 21 out of a maximum of 130 on scan point 18 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 13 12 14 15 16 17 18 20 19 21 Trust test= 4.95D-02 RLast= 6.75D-02 DXMaxT set to 5.00D-02 Eigenvalues --- 0.00097 0.00169 0.00349 0.00450 0.00643 Eigenvalues --- 0.00869 0.01349 0.02440 0.03630 0.04165 Eigenvalues --- 0.04859 0.07341 0.07736 0.07792 0.07865 Eigenvalues --- 0.08074 0.08247 0.08256 0.08342 0.08557 Eigenvalues --- 0.09072 0.09284 0.09375 0.09509 0.09616 Eigenvalues --- 0.10532 0.11061 0.13002 0.13543 0.15870 Eigenvalues --- 0.17167 0.17780 0.17884 0.18323 0.18745 Eigenvalues --- 0.18849 0.19527 0.19724 0.19935 0.20184 Eigenvalues --- 0.20624 0.21058 0.21767 0.22091 0.22761 Eigenvalues --- 0.23251 0.24456 0.26573 0.28350 0.29271 Eigenvalues --- 0.29952 0.30200 0.30296 0.30684 0.31176 Eigenvalues --- 0.31612 0.31719 0.31912 0.32373 0.32599 Eigenvalues --- 0.33088 0.33185 0.33336 0.33696 0.33903 Eigenvalues --- 0.34068 0.34213 0.34475 0.35113 0.35159 Eigenvalues --- 0.35551 0.36045 0.36405 0.36863 0.37616 Eigenvalues --- 0.38115 0.38351 0.38382 0.38407 0.38448 Eigenvalues --- 0.38480 0.38508 0.38531 0.38595 0.38623 Eigenvalues --- 0.38676 0.38822 0.39037 0.39276 0.39290 Eigenvalues --- 0.39490 0.39816 0.40169 0.40601 0.40764 Eigenvalues --- 0.40858 0.41172 0.41250 0.41312 0.41611 Eigenvalues --- 0.42977 0.43888 0.45815 0.47260 0.49078 Eigenvalues --- 0.50309 0.51755 0.52399 0.55626 0.56551 Eigenvalues --- 0.61519 0.66240 0.68542 0.76582 0.83508 Eigenvalues --- 1.01256 2.14801 3.48505 24.157081000.00000 RFO step: Lambda=-3.51704643D-05. Quartic linear search produced a step of -0.35250. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.440 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57794 0.00016 -0.00002 0.00001 -0.00001 2.57793 r2 2.53673 -0.00013 0.00002 -0.00003 -0.00001 2.53672 r3 2.53820 -0.00024 -0.00003 -0.00009 -0.00012 2.53808 r4 2.57828 -0.00017 0.00002 0.00006 0.00008 2.57836 r5 2.65447 0.00024 0.00003 0.00005 0.00007 2.65454 r6 2.89371 -0.00001 0.00002 0.00033 0.00035 2.89406 r7 3.66886 0.00018 -0.00001 -0.00020 -0.00021 3.66865 r8 3.59324 0.00001 -0.00004 0.00007 0.00004 3.59328 r9 3.55823 -0.00003 0.00011 0.00017 0.00028 3.55851 r10 3.55667 -0.00003 0.00001 -0.00004 -0.00003 3.55663 r11 3.70081 0.00000 -0.00006 -0.00001 -0.00007 3.70074 r12 3.55224 -0.00003 -0.00001 -0.00008 -0.00008 3.55216 r13 3.57152 -0.00001 -0.00008 -0.00011 -0.00019 3.57132 r14 3.56552 -0.00006 0.00010 0.00009 0.00018 3.56570 r15 2.82624 0.00001 0.00000 0.00002 0.00002 2.82626 r16 2.01056 0.00014 0.00001 -0.00006 -0.00005 2.01051 r17 2.01949 -0.00001 0.00000 0.00000 0.00000 2.01949 r18 2.02120 0.00001 0.00000 -0.00001 -0.00001 2.02119 r19 2.00825 -0.00020 -0.00004 -0.00009 -0.00013 2.00812 r20 2.08227 0.00004 0.00000 0.00004 0.00004 2.08231 r21 2.05473 0.00002 0.00000 0.00001 0.00001 2.05474 r22 2.05516 -0.00004 -0.00001 0.00009 0.00008 2.05523 r23 2.05616 -0.00002 0.00001 -0.00005 -0.00004 2.05612 r24 2.05647 0.00001 -0.00004 -0.00005 -0.00009 2.05638 r25 2.05743 -0.00001 -0.00002 -0.00007 -0.00009 2.05734 r26 2.04363 -0.00002 0.00007 0.00014 0.00021 2.04384 r27 2.05600 0.00001 0.00000 0.00002 0.00002 2.05603 r28 2.05520 -0.00002 0.00000 0.00000 0.00000 2.05520 r29 2.05699 -0.00002 0.00001 -0.00002 -0.00002 2.05698 r30 2.05851 0.00001 0.00000 0.00003 0.00003 2.05854 r31 2.05082 0.00000 0.00001 0.00003 0.00004 2.05086 r32 2.05024 -0.00002 -0.00003 -0.00008 -0.00010 2.05014 r33 2.05728 0.00002 0.00001 0.00002 0.00003 2.05731 r34 2.05761 -0.00001 0.00001 0.00004 0.00005 2.05766 r35 2.05154 0.00003 -0.00002 -0.00005 -0.00006 2.05148 r36 2.05035 0.00001 0.00003 -0.00014 -0.00011 2.05024 r37 2.05701 -0.00003 0.00001 0.00005 0.00006 2.05707 r38 2.05651 -0.00001 -0.00002 0.00003 0.00001 2.05652 r39 2.03911 0.00001 -0.00002 0.00005 0.00002 2.03914 r40 2.03968 0.00000 0.00002 -0.00005 -0.00003 2.03965 r41 2.03643 -0.00001 0.00000 0.00000 0.00000 2.03643 a1 2.11960 0.00024 -0.00003 0.00000 -0.00003 2.11957 a2 2.08075 -0.00026 0.00000 -0.00005 -0.00005 2.08071 a3 2.12152 -0.00038 0.00002 -0.00001 0.00001 2.12154 a4 2.11940 0.00094 0.00002 0.00010 0.00012 2.11952 a5 2.12921 -0.00145 -0.00027 0.00016 -0.00010 2.12911 a6 2.04855 0.00058 -0.00003 0.00080 0.00077 2.04931 a7 1.93935 0.00056 0.00004 -0.00012 -0.00008 1.93926 a8 1.91355 0.00023 -0.00006 -0.00011 -0.00016 1.91339 a9 1.91333 0.00037 -0.00010 0.00032 0.00022 1.91355 a10 1.96359 -0.00122 0.00008 -0.00027 -0.00019 1.96340 a11 1.98349 0.00027 -0.00004 0.00112 0.00108 1.98456 a12 1.91304 -0.00023 0.00015 -0.00098 -0.00083 1.91221 a13 1.91002 0.00038 -0.00013 0.00035 0.00022 1.91024 a14 2.11331 0.00012 -0.00004 -0.00002 -0.00007 2.11325 a15 2.05206 0.00008 0.00001 -0.00013 -0.00012 2.05194 a16 2.12241 -0.00002 0.00003 -0.00003 0.00000 2.12241 a17 2.03759 -0.00001 0.00000 0.00004 0.00005 2.03764 a18 2.05207 -0.00012 -0.00001 -0.00019 -0.00020 2.05187 a19 1.81428 -0.00003 -0.00005 -0.00009 -0.00014 1.81414 a20 1.89134 -0.00005 0.00001 0.00016 0.00017 1.89151 a21 1.98799 0.00021 0.00017 -0.00012 0.00004 1.98803 a22 1.97186 -0.00001 -0.00013 0.00003 -0.00010 1.97175 a23 1.88679 0.00002 0.00020 0.00033 0.00053 1.88732 a24 1.95729 0.00000 0.00031 0.00071 0.00102 1.95831 a25 1.99546 -0.00005 -0.00047 -0.00097 -0.00144 1.99402 a26 1.92913 -0.00003 0.00001 -0.00022 -0.00021 1.92893 a27 1.95284 -0.00002 -0.00001 -0.00012 -0.00012 1.95272 a28 1.95954 0.00002 -0.00001 0.00035 0.00034 1.95988 a29 1.86918 0.00003 0.00000 -0.00008 -0.00008 1.86910 a30 1.98450 -0.00001 -0.00004 -0.00024 -0.00028 1.98422 a31 1.97674 -0.00002 0.00008 0.00037 0.00044 1.97718 a32 1.89597 0.00008 0.00016 0.00080 0.00096 1.89693 a33 1.93101 -0.00006 -0.00040 -0.00140 -0.00179 1.92921 a34 2.02966 -0.00004 0.00021 0.00064 0.00085 2.03051 a35 2.00443 0.00005 -0.00003 0.00042 0.00039 2.00482 a36 1.93232 -0.00002 0.00030 -0.00023 0.00008 1.93239 a37 1.90617 -0.00005 -0.00023 -0.00010 -0.00033 1.90584 a38 1.90198 0.00002 -0.00003 0.00006 0.00003 1.90202 a39 1.90305 -0.00001 0.00002 -0.00008 -0.00005 1.90300 a40 1.89885 0.00000 0.00000 -0.00001 -0.00001 1.89884 d1 -0.00149 -0.00034 0.00000 0.00012 0.00012 -0.00138 d2 0.00512 -0.00010 -0.00002 -0.00007 -0.00008 0.00504 d3 -0.01706 -0.00023 0.00010 0.00021 0.00031 -0.01674 d4 3.11819 0.00005 0.00014 -0.00014 -0.00001 3.11819 d6 5.41413 -0.00060 -0.00059 -0.00417 -0.00477 5.40936 d7 3.40222 0.00008 -0.00080 -0.00385 -0.00464 3.39758 d8 1.25605 -0.00010 -0.00069 -0.00365 -0.00434 1.25171 d10 3.45084 0.00015 0.00090 0.00287 0.00377 3.45461 d11 1.39492 -0.00001 0.00093 0.00302 0.00395 1.39887 d12 5.52888 0.00055 0.00077 0.00316 0.00393 5.53281 d13 3.15234 0.00000 0.00056 -0.00156 -0.00100 3.15134 d14 3.14825 -0.00013 0.00003 -0.00023 -0.00020 3.14806 d15 3.12895 0.00001 0.00003 0.00003 0.00006 3.12902 d16 3.15031 0.00002 -0.00004 -0.00003 -0.00007 3.15024 d17 3.14880 0.00008 -0.00008 -0.00010 -0.00019 3.14861 d18 7.65749 0.00023 0.00024 0.00031 0.00055 7.65803 d19 3.76691 -0.00006 -0.00173 0.00402 0.00230 3.76921 d20 1.70842 0.00008 -0.00174 0.00422 0.00248 1.71090 d21 5.82741 0.00005 -0.00175 0.00431 0.00256 5.82997 d22 2.82207 -0.00008 -0.00474 -0.01088 -0.01561 2.80645 d23 0.77113 -0.00008 -0.00508 -0.01158 -0.01666 0.75447 d24 4.90131 -0.00008 -0.00488 -0.01123 -0.01612 4.88519 d25 3.14959 -0.00001 -0.00197 -0.00008 -0.00205 3.14754 d26 1.06496 0.00004 -0.00197 0.00022 -0.00176 1.06321 d27 5.23923 -0.00002 -0.00197 0.00004 -0.00193 5.23729 d28 3.12370 0.00002 0.00066 0.00122 0.00188 3.12558 d29 1.06610 0.00002 0.00068 0.00144 0.00212 1.06821 d30 5.17940 0.00000 0.00070 0.00140 0.00210 5.18149 d31 3.03442 -0.00004 0.00506 0.01634 0.02140 3.05582 d32 0.99321 0.00002 0.00520 0.01671 0.02191 1.01511 d33 5.13496 0.00020 0.00552 0.01803 0.02355 5.15851 d34 1.16818 -0.00006 0.00861 -0.00896 -0.00035 1.16783 d35 -0.96199 -0.00002 0.00829 -0.00903 -0.00075 -0.96273 d36 3.26948 -0.00017 0.00824 -0.00860 -0.00036 3.26912 d37 -2.17730 0.00002 -0.00752 0.01710 0.00958 -2.16772 d38 1.99677 0.00000 -0.00751 0.01711 0.00960 2.00637 d39 -0.09275 0.00002 -0.00770 0.01753 0.00983 -0.08292 d5 9.60887 -0.00078 0.00031 0.00005 0.00035 9.60923 d9 5.75959 -0.01668 0.00000 0.00000 0.00000 5.75959 Item Value Threshold Converged? Maximum Force 0.001450 0.002500 YES RMS Force 0.000258 0.001667 YES Maximum Displacement 0.023555 0.010000 NO RMS Displacement 0.004760 0.006667 YES Predicted change in Energy=-1.259451D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.364184( 1) 3 3 N 2 1.342372( 2) 1 121.442( 42) 4 4 C 3 1.343097( 3) 2 119.216( 43) 1 -0.079( 82) 0 5 5 C 4 1.364410( 4) 3 121.555( 44) 2 0.289( 83) 0 6 6 C 1 1.404722( 5) 2 121.439( 45) 3 -0.959( 84) 0 7 7 C 6 1.531471( 6) 1 121.989( 46) 2 178.659( 85) 0 8 8 Si 7 1.941367( 7) 6 117.417( 47) 1 550.568( 86) 0 9 9 C 8 1.901480( 8) 7 111.112( 48) 6 309.934( 87) 0 10 10 C 8 1.883084( 9) 7 109.629( 49) 6 194.667( 88) 0 11 11 C 8 1.882089( 10) 7 109.638( 50) 6 71.718( 89) 0 12 12 Si 7 1.958349( 11) 6 112.495( 51) 1 330.000( 90) 0 13 13 C 12 1.879721( 12) 7 113.707( 52) 6 197.935( 91) 0 14 14 C 12 1.889862( 13) 7 109.561( 53) 6 80.149( 92) 0 15 15 C 12 1.886889( 14) 7 109.449( 54) 6 317.007( 93) 0 16 16 C 3 1.495591( 15) 2 121.080( 55) 1 180.559( 94) 0 17 17 H 1 1.063917( 16) 2 117.568( 56) 3 180.370( 95) 0 18 18 H 2 1.068669( 17) 1 121.605( 57) 6 179.280( 96) 0 19 19 H 4 1.069567( 18) 3 116.748( 58) 2 180.496( 97) 0 20 20 H 5 1.062651( 19) 4 117.564( 59) 3 180.402( 98) 0 21 21 H 7 1.101909( 20) 6 103.942( 60) 1 438.773( 99) 0 22 22 H 9 1.087320( 21) 8 108.376( 61) 7 215.960(100) 0 23 23 H 9 1.087582( 22) 8 113.906( 62) 7 98.027(101) 0 24 24 H 9 1.088053( 23) 8 112.973( 63) 7 334.033(102) 0 25 25 H 10 1.088190( 24) 8 108.136( 64) 7 160.798(103) 0 26 26 H 10 1.088696( 25) 8 112.203( 65) 7 43.228(104) 0 27 27 H 10 1.081554( 26) 8 114.249( 66) 7 279.901(105) 0 28 28 H 11 1.088002( 27) 8 110.519( 67) 7 180.341(106) 0 29 29 H 11 1.087565( 28) 8 111.883( 68) 7 60.917(107) 0 30 30 H 11 1.088504( 29) 8 112.293( 69) 7 300.075(108) 0 31 31 H 13 1.089333( 30) 12 107.091( 70) 7 179.083(109) 0 32 32 H 13 1.085269( 31) 12 113.687( 71) 7 61.204(110) 0 33 33 H 13 1.084888( 32) 12 113.284( 72) 7 296.878(111) 0 34 34 H 14 1.088681( 33) 12 108.686( 73) 7 175.085(112) 0 35 35 H 14 1.088866( 34) 12 110.536( 74) 7 58.162(113) 0 36 36 H 14 1.085595( 35) 12 116.340( 75) 7 295.561(114) 0 37 37 H 15 1.084939( 36) 12 114.868( 76) 7 66.912(115) 0 38 38 H 15 1.088554( 37) 12 110.718( 77) 7 -55.160(116) 0 39 39 H 15 1.088264( 38) 12 109.197( 78) 7 187.307(117) 0 40 40 H 16 1.079065( 39) 3 108.977( 79) 2 -124.201(118) 0 41 41 H 16 1.079335( 40) 3 109.034( 80) 2 114.957(119) 0 42 42 H 16 1.077631( 41) 3 108.796( 81) 2 -4.751(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.364184 3 7 0 1.145268 0.000000 2.064416 4 6 0 2.316056 -0.001612 1.406267 5 6 0 2.368752 0.002606 0.042882 6 6 0 1.198331 0.020066 -0.732697 7 6 0 1.213713 -0.010082 -2.263794 8 14 0 2.925123 -0.294187 -3.135152 9 6 0 4.247327 0.887937 -2.449596 10 6 0 2.787104 0.149037 -4.960121 11 6 0 3.470064 -2.079191 -2.892129 12 14 0 -0.318783 -0.974604 -3.009639 13 6 0 -0.083617 -1.498730 -4.799427 14 6 0 -1.836816 0.151074 -3.007664 15 6 0 -0.609533 -2.554129 -2.019227 16 6 0 1.135846 -0.012486 3.559926 17 1 0 -0.943106 0.006096 -0.492375 18 1 0 -0.910158 -0.003794 1.924230 19 1 0 3.203684 -0.009809 2.002945 20 1 0 3.329029 -0.005604 -0.412122 21 1 0 0.977898 1.026955 -2.552148 22 1 0 4.903737 1.178687 -3.266208 23 1 0 4.886523 0.442006 -1.691038 24 1 0 3.826960 1.805595 -2.043326 25 1 0 3.791205 0.315436 -5.345152 26 1 0 2.231738 1.071939 -5.118484 27 1 0 2.336183 -0.620914 -5.571354 28 1 0 4.431806 -2.252799 -3.370314 29 1 0 2.762642 -2.781709 -3.326664 30 1 0 3.580768 -2.337601 -1.840554 31 1 0 -0.983941 -2.034973 -5.096926 32 1 0 0.751438 -2.175479 -4.949438 33 1 0 0.027659 -0.661524 -5.480371 34 1 0 -2.655813 -0.366942 -3.503778 35 1 0 -1.642366 1.055575 -3.581855 36 1 0 -2.205731 0.460523 -2.034699 37 1 0 -0.934899 -2.397735 -0.996108 38 1 0 0.293843 -3.160646 -1.987641 39 1 0 -1.375176 -3.149878 -2.512374 40 1 0 1.702902 0.831382 3.921471 41 1 0 1.568824 -0.938268 3.906943 42 1 0 0.116604 0.063988 3.901371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364184 0.000000 3 N 2.360816 1.342372 0.000000 4 C 2.709558 2.316439 1.343097 0.000000 5 C 2.369142 2.712349 2.362948 1.364410 0.000000 6 C 1.404722 2.415224 2.797688 2.413493 1.404177 7 C 2.568650 3.825627 4.328763 3.832047 2.579734 8 Si 4.297915 5.374655 5.503630 4.591411 3.239990 9 C 4.982844 5.776949 5.548649 4.403270 3.244271 10 C 5.691481 6.912814 7.215397 6.385568 5.022598 11 C 4.972805 5.872016 5.856198 4.911647 3.763117 12 Si 3.179529 4.492416 5.370226 5.233481 4.182782 13 C 5.028686 6.343759 7.132229 6.819856 5.631703 14 C 3.527429 4.744446 5.885715 6.062379 5.197564 15 C 3.312459 4.282823 5.126309 5.177686 4.433889 16 C 3.736760 2.472162 1.495591 2.455862 3.726914 17 H 1.063917 2.082378 3.301291 3.771875 3.354835 18 H 2.128630 1.068669 2.060204 3.267530 3.780313 19 H 3.778290 3.266757 2.059357 1.069567 2.130519 20 H 3.354447 3.773292 3.301831 2.081507 1.062651 21 H 2.919655 4.165163 4.732369 4.303217 3.117362 22 H 6.008665 6.846639 6.628042 5.470029 4.331211 23 H 5.189710 5.779953 5.319380 4.049370 3.088482 24 H 4.699040 5.432947 5.227350 4.177143 3.119198 25 H 6.560746 7.712842 7.874147 6.917966 5.581411 26 H 5.685823 6.939358 7.343264 6.613018 5.272755 27 H 6.073160 7.344724 7.752987 7.005080 5.648848 28 H 6.006249 6.865237 6.738897 5.688582 4.581806 29 H 5.141672 6.113440 6.278339 5.507178 4.388780 30 H 4.655526 5.343840 5.161864 4.195020 3.239272 31 H 5.575654 6.845086 7.743350 7.570738 6.466058 32 H 5.458416 6.720059 7.354044 6.897008 5.681815 33 H 5.520221 6.876504 7.655748 7.286840 6.035570 34 H 4.411854 5.557432 6.751863 6.997249 6.161300 35 H 4.079374 5.317415 6.384788 6.455085 5.507861 36 H 3.036006 4.077958 5.314510 5.700910 5.044990 37 H 2.759602 3.492012 4.409426 4.699098 4.213698 38 H 3.745230 4.616358 5.209009 5.058405 4.293534 39 H 4.257330 5.180786 6.100932 6.236387 5.521276 40 H 4.355342 3.182890 2.109693 2.719575 4.021652 41 H 4.313440 3.131642 2.110605 2.772916 4.056612 42 H 3.903638 2.540671 2.106335 3.326776 4.468096 6 7 8 9 10 6 C 0.000000 7 C 1.531471 0.000000 8 Si 2.975291 1.941367 0.000000 9 C 3.605180 3.169191 1.901480 0.000000 10 C 4.517958 3.125869 1.883084 2.996825 0.000000 11 C 3.772373 3.125241 1.882089 3.099003 3.115770 12 Si 2.911265 1.958349 3.316873 4.963070 3.835816 13 C 4.526414 3.213810 3.643248 5.474940 3.313910 14 C 3.795359 3.144048 4.784409 6.153958 5.019235 15 C 3.398531 3.139461 4.341247 5.968428 5.243387 16 C 4.293201 5.824241 6.935772 6.826890 8.680089 17 H 2.154924 2.791067 4.694426 5.616845 5.821997 18 H 3.391984 4.695787 6.355396 6.820938 7.815842 19 H 3.392060 4.707976 5.153495 4.660500 6.977324 20 H 2.154833 2.811276 2.767908 2.406862 4.582782 21 H 2.091129 1.101909 2.424251 3.273990 3.137244 22 H 4.635852 4.004283 2.470111 1.087320 2.899941 23 H 3.833956 3.744592 2.544511 1.087582 3.896190 24 H 3.437376 3.189725 2.532682 1.088053 3.511862 25 H 5.299527 4.030409 2.450681 2.986646 1.088190 26 H 4.627040 3.218136 2.506130 3.349540 1.088696 27 H 5.011803 3.545844 2.527584 3.959100 1.081554 28 H 4.751663 4.075572 2.482248 3.278106 3.316827 29 H 4.126218 3.348251 2.500169 4.054607 3.355302 30 H 3.530149 3.346554 2.506272 3.349527 4.067551 31 H 5.294525 4.117828 4.707407 6.551178 4.359977 32 H 4.775043 3.480708 3.399383 5.277781 3.089891 33 H 4.937149 3.489623 3.745702 5.421441 2.922705 34 H 4.762677 4.078988 5.593570 7.095024 5.657960 35 H 4.154460 3.321160 4.783656 5.999883 4.726694 36 H 3.671082 3.459270 5.301532 6.480492 5.795128 37 H 3.235091 3.453179 4.888782 6.305849 6.004394 38 H 3.536935 3.293702 4.056723 5.677540 5.099606 39 H 4.454069 4.077064 5.199557 6.922458 5.847981 40 H 4.751222 6.261380 7.249598 6.860597 8.973504 41 H 4.752045 6.250251 7.200382 7.135474 9.016167 42 H 4.758849 6.262459 7.584770 7.620797 9.255531 11 12 13 14 15 11 C 0.000000 12 Si 3.948326 0.000000 13 C 4.074723 1.879721 0.000000 14 C 5.757638 1.889862 3.000995 0.000000 15 C 4.198885 1.886889 3.019928 3.130711 0.000000 16 C 7.165811 6.797117 8.577575 7.210874 6.374421 17 H 5.439054 2.772755 4.642620 2.673278 2.999550 18 H 6.833076 5.063128 6.937260 5.020583 4.705894 19 H 5.321188 6.201983 7.700357 7.109058 6.098528 20 H 3.235752 4.581767 5.755348 5.783368 4.958835 21 H 3.996826 2.428357 3.543468 2.982830 3.953241 22 H 3.578984 5.654839 5.864557 6.823334 6.773849 23 H 3.131359 5.553441 6.175017 6.857217 6.268267 24 H 3.992418 5.084334 5.814402 5.978774 6.220148 25 H 3.443065 4.900084 4.313150 6.096350 6.217933 26 H 4.052126 3.891109 3.474336 4.675113 5.552170 27 H 3.254306 3.706255 2.687354 4.958063 5.003217 28 H 1.088002 4.932744 4.795834 6.723521 5.227938 29 H 1.087565 3.586267 3.451993 5.464246 3.623914 30 H 1.088504 4.293136 4.783969 6.075020 4.199695 31 H 4.970035 2.433842 1.089333 3.141849 3.143555 32 H 3.410678 2.519979 1.085269 3.985272 3.252961 33 H 4.534195 2.514470 1.084888 3.201696 3.995934 34 H 6.390014 2.464780 3.094486 1.088681 3.342894 35 H 6.036507 2.490167 3.230582 1.088866 4.066758 36 H 6.276940 2.563332 3.998219 1.085595 3.411190 37 H 4.806252 2.541497 3.999765 3.369901 1.084939 38 H 3.475057 2.489692 3.287945 4.067879 1.088554 39 H 4.976639 2.468816 3.102422 3.369674 1.088264 40 H 7.617050 7.442384 9.201910 7.810591 7.218098 41 H 7.151489 7.169623 8.879502 7.784397 6.517341 42 H 7.873408 7.002163 8.842288 7.180403 6.514237 16 17 18 19 20 16 C 0.000000 17 H 4.554506 0.000000 18 H 2.619486 2.416850 0.000000 19 H 2.588465 4.839704 4.114599 0.000000 20 H 4.537319 4.272905 4.840377 2.418321 0.000000 21 H 6.201841 2.995843 4.966404 5.174734 3.342710 22 H 7.887458 6.576830 7.882911 5.662744 3.468149 23 H 6.468908 5.967527 6.846197 4.084311 2.064405 24 H 6.476414 5.328899 6.438608 4.478445 2.487811 25 H 9.298327 6.786666 8.663062 7.378719 4.965024 26 H 8.814293 5.711089 7.786433 7.268398 4.951262 27 H 9.229912 6.078068 8.191664 7.648268 5.289804 28 H 7.994409 6.501909 7.850274 5.950731 3.875165 29 H 7.598696 5.434852 6.984136 6.023510 4.064740 30 H 6.367809 5.270289 6.307827 4.509245 2.746271 31 H 9.139204 5.036817 7.309431 8.487972 6.683371 32 H 8.788378 5.243678 7.397597 7.683701 5.651511 33 H 9.131062 5.125252 7.492678 8.155481 6.084113 34 H 8.024851 3.484404 5.713358 8.048928 6.745906 35 H 7.737199 3.336953 5.654676 7.470557 5.990666 36 H 6.533736 2.044380 4.191327 6.766502 5.786502 37 H 5.543902 2.456058 3.776234 5.641309 4.923862 38 H 6.433924 3.714044 5.168953 5.858304 4.652839 39 H 7.281571 3.771903 5.458712 7.156402 6.035484 40 H 1.079065 5.211956 3.393313 2.576955 4.703708 41 H 1.079335 5.153214 3.309040 2.675820 4.756312 42 H 1.077631 4.520104 2.228883 3.624849 5.378731 21 22 23 24 25 21 H 0.000000 22 H 3.993134 0.000000 23 H 4.044876 1.739009 0.000000 24 H 2.997054 1.745824 1.762429 0.000000 25 H 4.027633 2.510964 3.816843 3.622693 0.000000 26 H 2.856609 3.252984 4.380877 3.541127 1.748031 27 H 3.698110 3.891606 4.763495 4.534020 1.744995 28 H 4.832769 3.465350 3.207602 4.312458 3.302452 29 H 4.276811 4.502519 4.192670 4.880889 3.837258 30 H 4.312950 4.018335 3.074665 4.155454 4.400580 31 H 4.438481 6.952978 7.224808 6.871623 5.328045 32 H 4.006728 5.596900 5.879399 5.809757 3.949865 33 H 3.511182 5.662600 6.259823 5.686355 3.890632 34 H 4.006546 7.719599 7.799183 6.991365 6.739462 35 H 2.815475 6.554866 6.824811 5.730892 5.760271 36 H 3.274766 7.250994 7.100599 6.180829 6.851525 37 H 4.220019 7.213447 6.514293 6.437386 6.972198 38 H 4.280491 6.458767 5.844637 6.095044 5.965532 39 H 4.794213 7.663517 7.265335 7.199926 6.835534 40 H 6.517026 7.875830 6.464312 6.406210 9.513019 41 H 6.777253 8.188848 6.652043 6.930632 9.597501 42 H 6.581569 8.690995 7.360032 7.220759 9.953096 26 27 28 29 30 26 H 0.000000 27 H 1.755492 0.000000 28 H 4.353192 3.449530 0.000000 29 H 4.282883 3.144764 1.751502 0.000000 30 H 4.918300 4.291256 1.752605 1.753592 0.000000 31 H 4.471461 3.639763 5.688493 4.210502 5.615347 32 H 3.572897 2.305401 4.005586 2.654403 4.206728 33 H 2.827335 2.310673 5.136244 4.076000 5.355566 34 H 5.344699 5.409196 7.335435 5.934823 6.748686 35 H 4.167755 4.753691 6.919946 5.847561 6.467373 36 H 5.438261 5.857168 7.294030 6.071735 6.430456 37 H 6.249817 5.898301 5.870211 4.387566 4.594339 38 H 5.610026 4.844006 4.456311 2.833998 3.391595 39 H 6.133953 5.433895 5.938169 4.233221 5.066806 40 H 9.058605 9.624133 8.374319 8.167799 6.838843 41 H 9.270314 9.514603 7.929888 7.559666 6.248182 42 H 9.319203 9.753366 8.767319 8.206339 7.123045 31 32 33 34 35 31 H 0.000000 32 H 1.747293 0.000000 33 H 1.748350 1.760058 0.000000 34 H 2.848790 4.119478 3.345851 0.000000 35 H 3.504348 4.247387 3.056432 1.748350 0.000000 36 H 4.134913 4.918237 4.256720 1.745126 1.750759 37 H 4.117124 4.303713 4.904035 3.657058 4.371721 38 H 3.545071 3.154709 4.302979 4.336349 4.905808 39 H 2.841828 3.378050 4.119327 3.219882 4.347530 40 H 9.837002 9.414857 9.665911 8.693026 8.218332 41 H 9.422794 8.979661 9.517008 8.549431 8.388638 42 H 9.305170 9.151779 9.410173 7.918853 7.750864 36 37 38 39 40 36 H 0.000000 37 H 3.295956 0.000000 38 H 4.400335 1.753561 0.000000 39 H 3.735370 1.748892 1.749596 0.000000 40 H 7.133787 6.447308 7.269068 8.168192 0.000000 41 H 7.176838 5.695488 6.427337 7.400405 1.774782 42 H 6.386502 5.581312 6.716408 7.327377 1.762283 41 42 41 H 0.000000 42 H 1.764509 0.000000 Interatomic angles: C1-C2-N3=121.4422 C2-N3-C4=119.2156 N3-C4-C5=121.5551 C2-C1-C6=121.4393 C1-C6-C7=121.9889 C6-C7-Si8=117.417 C7-Si8-C9=111.1117 C7-Si8-C10=109.629 C9-Si8-C10=104.7173 C7-Si8-C11=109.6383 C9-Si8-C11=109.9823 C10-Si8-C11=111.6904 C6-C7-Si12=112.4946 Si8-C7-Si12=116.5407 C7-Si12-C13=113.7071 C7-Si12-C14=109.5615 C13-Si12-C14=105.5197 C7-Si12-C15=109.4488 C13-Si12-C15=106.5974 C14-Si12-C15=111.9806 C2-N3-C16=121.08 C4-N3-C16=119.7013 C2-C1-H17=117.5676 C6-C1-H17=120.9795 C1-C2-H18=121.605 N3-C2-H18=116.9525 N3-C4-H19=116.748 C5-C4-H19=121.6966 C4-C5-H20=117.5636 C6-C7-H21=103.9424 Si8-C7-H21=102.0596 Si12-C7-H21=101.3259 Si8-C9-H22=108.3757 Si8-C9-H23=113.906 H22-C9-H23=106.1801 Si8-C9-H24=112.9731 H22-C9-H24=106.7467 H23-C9-H24=108.2066 Si8-C10-H25=108.1357 Si8-C10-H26=112.2029 H25-C10-H26=106.8343 Si8-C10-H27=114.2489 H25-C10-H27=107.0734 H26-C10-H27=107.9746 Si8-C11-H28=110.5193 Si8-C11-H29=111.8827 H28-C11-H29=107.2356 Si8-C11-H30=112.2931 H28-C11-H30=107.2664 H29-C11-H30=107.3854 Si12-C13-H31=107.0914 Si12-C13-H32=113.6875 H31-C13-H32=106.9312 Si12-C13-H33=113.2841 H31-C13-H33=107.0519 H32-C13-H33=108.393 Si12-C14-H34=108.6859 Si12-C14-H35=110.5358 H34-C14-H35=106.8156 Si12-C14-H36=116.3396 H34-C14-H36=106.7627 H35-C14-H36=107.2486 Si12-C15-H37=114.8677 Si12-C15-H38=110.718 H37-C15-H38=107.5677 Si12-C15-H39=109.1966 H37-C15-H39=107.1727 H38-C15-H39=106.9775 N3-C16-H40=108.9775 N3-C16-H41=109.0338 H40-C16-H41=110.6249 N3-C16-H42=108.7958 H40-C16-H42=109.5953 H41-C16-H42=109.7804 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.697121 -1.106562 -0.467112 2 6 0 -3.049777 -1.070567 -0.293831 3 7 0 -3.686828 0.071628 0.008691 4 6 0 -2.975510 1.202713 0.144999 5 6 0 -1.621516 1.219251 -0.022463 6 6 0 -0.913103 0.053726 -0.356256 7 6 0 0.609433 0.022655 -0.518499 8 14 0 1.593008 1.624533 -0.033247 9 6 0 0.837841 3.166043 -0.851232 10 6 0 3.342594 1.525730 -0.722591 11 6 0 1.592970 1.824230 1.838218 12 14 0 1.387815 -1.685162 0.040620 13 6 0 3.236979 -1.601892 0.367743 14 6 0 1.175199 -2.959281 -1.338871 15 6 0 0.580322 -2.246413 1.650994 16 6 0 -5.168676 0.099455 0.209061 17 1 0 -1.256792 -2.043748 -0.711470 18 1 0 -3.650143 -1.949548 -0.388729 19 1 0 -3.521782 2.087815 0.394307 20 1 0 -1.121362 2.147884 0.106819 21 1 0 0.759415 -0.017986 -1.609397 22 1 0 1.645566 3.844165 -1.115799 23 1 0 0.171037 3.727938 -0.201245 24 1 0 0.304133 2.939818 -1.772012 25 1 0 3.754656 2.532605 -0.746355 26 1 0 3.361369 1.153152 -1.745377 27 1 0 4.018287 0.919904 -0.134227 28 1 0 2.135984 2.722054 2.125961 29 1 0 2.072561 0.984288 2.335499 30 1 0 0.586752 1.911174 2.244182 31 1 0 3.551143 -2.595688 0.684469 32 1 0 3.508490 -0.915943 1.163711 33 1 0 3.817509 -1.350551 -0.513617 34 1 0 1.688183 -3.875035 -1.049964 35 1 0 1.645981 -2.610644 -2.256719 36 1 0 0.154967 -3.236396 -1.585550 37 1 0 -0.469140 -2.508748 1.567915 38 1 0 0.666779 -1.475204 2.414350 39 1 0 1.102338 -3.124606 2.025956 40 1 0 -5.599834 0.826781 -0.461373 41 1 0 -5.380285 0.356376 1.235792 42 1 0 -5.567352 -0.876974 -0.012145 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5543755 0.3065947 0.2281423 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1419.6465940174 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65739219 A.U. after 9 cycles Convg = 0.6165D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000198686 0.007576030 -0.000263770 2 6 0.000002714 0.000081925 0.000002192 3 7 -0.000143912 -0.000003205 -0.000005722 4 6 0.000041958 -0.000000230 -0.000040261 5 6 0.000000266 -0.000009966 0.000021025 6 6 0.001909737 -0.013674162 0.000268380 7 6 -0.004323719 0.010532780 -0.000263795 8 14 0.000014256 -0.000039203 0.000066037 9 6 -0.000017626 -0.000054550 0.000005944 10 6 0.000015947 -0.000004931 -0.000017786 11 6 0.000056034 0.000023708 0.000022430 12 14 0.002803165 -0.004425268 0.000211186 13 6 -0.000027615 -0.000071604 0.000032345 14 6 -0.000062124 -0.000091539 0.000026118 15 6 -0.000111564 0.000032426 -0.000042867 16 6 0.000078305 0.000006310 0.000004599 17 1 -0.000123948 -0.000054414 -0.000118196 18 1 0.000005567 -0.000016324 -0.000019138 19 1 0.000006205 -0.000002949 0.000015787 20 1 0.000007433 -0.000034205 0.000002384 21 1 0.000054688 0.000031567 -0.000001467 22 1 -0.000006702 -0.000022225 -0.000005232 23 1 -0.000017969 0.000080655 0.000022086 24 1 0.000009221 -0.000011644 0.000030107 25 1 -0.000011632 0.000027081 0.000005227 26 1 -0.000021340 -0.000014640 -0.000006907 27 1 0.000027873 -0.000013974 0.000011462 28 1 0.000001961 0.000008777 -0.000003183 29 1 0.000009791 0.000013024 -0.000014489 30 1 0.000009182 -0.000000912 -0.000026331 31 1 -0.000003866 -0.000002461 -0.000015478 32 1 -0.000000808 -0.000011255 -0.000000243 33 1 -0.000004109 -0.000003780 0.000027313 34 1 -0.000018719 0.000025168 -0.000030891 35 1 0.000017496 -0.000013162 0.000004928 36 1 0.000073386 0.000071609 0.000048334 37 1 0.000020763 -0.000045136 0.000024835 38 1 -0.000021105 0.000038127 -0.000010006 39 1 -0.000054970 0.000073059 0.000030702 40 1 -0.000006298 0.000015315 0.000010889 41 1 -0.000003640 -0.000002537 0.000000066 42 1 0.000014405 -0.000013288 -0.000008614 ------------------------------------------------------------------- Cartesian Forces: Max 0.013674162 RMS 0.001794096 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000017( 1) 3 N 2 -0.000004( 2) 1 -0.000082( 42) 4 C 3 0.000049( 3) 2 0.000119( 43) 1 -0.000261( 82) 0 5 C 4 -0.000023( 4) 3 0.000034( 44) 2 -0.000092( 83) 0 6 C 1 -0.000043( 5) 2 0.000029( 45) 3 -0.000131( 84) 0 7 C 6 -0.000267( 6) 1 -0.000726( 46) 2 0.000142( 85) 0 8 Si 7 0.000022( 7) 6 -0.000591( 47) 1 -0.000578( 86) 0 9 C 8 -0.000009( 8) 7 -0.000200( 48) 6 -0.000005( 87) 0 10 C 8 0.000005( 9) 7 0.000044( 49) 6 -0.000109( 88) 0 11 C 8 -0.000023( 10) 7 0.000336( 50) 6 -0.000060( 89) 0 12 Si 7 0.000020( 11) 6 -0.001146( 51) 1 -0.016655( 90) 0 13 C 12 -0.000022( 12) 7 0.000213( 52) 6 0.000225( 91) 0 14 C 12 -0.000013( 13) 7 -0.000263( 53) 6 -0.000094( 92) 0 15 C 12 -0.000055( 14) 7 0.000442( 54) 6 0.000364( 93) 0 16 C 3 0.000006( 15) 2 0.000209( 55) 1 0.000022( 94) 0 17 H 1 0.000164( 16) 2 0.000096( 56) 3 -0.000098( 95) 0 18 H 2 -0.000015( 17) 1 -0.000027( 57) 6 0.000028( 96) 0 19 H 4 0.000014( 18) 3 -0.000019( 58) 2 0.000005( 97) 0 20 H 5 0.000006( 19) 4 -0.000011( 59) 3 0.000061( 98) 0 21 H 7 0.000018( 20) 6 -0.000007( 60) 1 0.000122( 99) 0 22 H 9 -0.000006( 21) 8 -0.000040( 61) 7 -0.000024( 100) 0 23 H 9 -0.000028( 22) 8 0.000128( 62) 7 -0.000096( 101) 0 24 H 9 -0.000002( 23) 8 0.000024( 63) 7 0.000059( 102) 0 25 H 10 -0.000008( 24) 8 0.000010( 64) 7 -0.000055( 103) 0 26 H 10 -0.000001( 25) 8 0.000011( 65) 7 -0.000050( 104) 0 27 H 10 -0.000008( 26) 8 -0.000029( 66) 7 -0.000054( 105) 0 28 H 11 0.000002( 27) 8 -0.000019( 67) 7 0.000001( 106) 0 29 H 11 -0.000009( 28) 8 -0.000018( 68) 7 0.000034( 107) 0 30 H 11 -0.000024( 29) 8 0.000021( 69) 7 -0.000018( 108) 0 31 H 13 0.000009( 30) 12 0.000027( 70) 7 0.000008( 109) 0 32 H 13 0.000006( 31) 12 0.000002( 71) 7 0.000017( 110) 0 33 H 13 -0.000020( 32) 12 -0.000039( 72) 7 -0.000001( 111) 0 34 H 14 0.000016( 33) 12 0.000054( 73) 7 -0.000061( 112) 0 35 H 14 -0.000010( 34) 12 -0.000040( 74) 7 -0.000008( 113) 0 36 H 14 0.000039( 35) 12 -0.000077( 75) 7 0.000183( 114) 0 37 H 15 0.000011( 36) 12 0.000097( 76) 7 -0.000050( 115) 0 38 H 15 -0.000039( 37) 12 -0.000044( 77) 7 0.000007( 116) 0 39 H 15 -0.000015( 38) 12 -0.000069( 78) 7 -0.000173( 117) 0 40 H 16 0.000012( 39) 3 0.000015( 79) 2 0.000027( 118) 0 41 H 16 0.000001( 40) 3 0.000000( 80) 2 -0.000008( 119) 0 42 H 16 -0.000017( 41) 3 -0.000006( 81) 2 0.000024( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.016655248 RMS 0.001530451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 22 out of a maximum of 130 on scan point 18 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 13 12 14 15 16 17 18 20 19 21 22 Trust test= 9.94D-01 RLast= 5.21D-02 DXMaxT set to 7.07D-02 Eigenvalues --- 0.00065 0.00135 0.00246 0.00446 0.00641 Eigenvalues --- 0.00868 0.01337 0.02437 0.03631 0.04164 Eigenvalues --- 0.04861 0.07343 0.07737 0.07793 0.07865 Eigenvalues --- 0.08074 0.08247 0.08257 0.08343 0.08557 Eigenvalues --- 0.09072 0.09289 0.09375 0.09514 0.09617 Eigenvalues --- 0.10533 0.11062 0.13001 0.13549 0.15870 Eigenvalues --- 0.17168 0.17780 0.17886 0.18323 0.18746 Eigenvalues --- 0.18852 0.19527 0.19724 0.19936 0.20184 Eigenvalues --- 0.20625 0.21063 0.21768 0.22096 0.22761 Eigenvalues --- 0.23251 0.24456 0.26574 0.28351 0.29277 Eigenvalues --- 0.29952 0.30201 0.30298 0.30684 0.31177 Eigenvalues --- 0.31613 0.31720 0.31912 0.32373 0.32600 Eigenvalues --- 0.33089 0.33185 0.33336 0.33696 0.33904 Eigenvalues --- 0.34069 0.34215 0.34475 0.35113 0.35159 Eigenvalues --- 0.35551 0.36045 0.36405 0.36869 0.37617 Eigenvalues --- 0.38115 0.38351 0.38382 0.38407 0.38448 Eigenvalues --- 0.38480 0.38508 0.38531 0.38595 0.38623 Eigenvalues --- 0.38677 0.38822 0.39037 0.39276 0.39290 Eigenvalues --- 0.39491 0.39816 0.40171 0.40602 0.40769 Eigenvalues --- 0.40863 0.41172 0.41251 0.41312 0.41611 Eigenvalues --- 0.42978 0.43889 0.45821 0.47260 0.49078 Eigenvalues --- 0.50319 0.51759 0.52425 0.55620 0.56549 Eigenvalues --- 0.61522 0.66332 0.68573 0.76600 0.83507 Eigenvalues --- 1.01447 2.14807 3.48518 24.157091000.00000 RFO step: Lambda=-4.52939784D-05. Quartic linear search produced a step of 1.11094. Maximum step size ( 0.071) exceeded in Quadratic search. -- Step size scaled by 0.357 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57793 -0.00002 -0.00001 0.00013 0.00012 2.57805 r2 2.53672 0.00000 -0.00001 -0.00010 -0.00012 2.53660 r3 2.53808 0.00005 -0.00013 0.00032 0.00018 2.53827 r4 2.57836 -0.00002 0.00009 -0.00024 -0.00015 2.57821 r5 2.65454 -0.00004 0.00008 -0.00030 -0.00022 2.65432 r6 2.89406 -0.00027 0.00039 -0.00070 -0.00030 2.89376 r7 3.66865 0.00002 -0.00023 -0.00016 -0.00039 3.66826 r8 3.59328 -0.00001 0.00004 -0.00010 -0.00006 3.59322 r9 3.55851 0.00001 0.00031 0.00021 0.00052 3.55903 r10 3.55663 -0.00002 -0.00004 0.00001 -0.00002 3.55661 r11 3.70074 0.00002 -0.00008 0.00013 0.00005 3.70080 r12 3.55216 -0.00002 -0.00009 -0.00007 -0.00016 3.55199 r13 3.57132 -0.00001 -0.00022 -0.00011 -0.00033 3.57100 r14 3.56570 -0.00006 0.00021 -0.00027 -0.00006 3.56564 r15 2.82626 0.00001 0.00002 -0.00001 0.00001 2.82627 r16 2.01051 0.00016 -0.00005 0.00005 0.00000 2.01051 r17 2.01949 -0.00001 0.00000 -0.00002 -0.00002 2.01948 r18 2.02119 0.00001 -0.00001 0.00002 0.00002 2.02120 r19 2.00812 0.00001 -0.00015 0.00037 0.00022 2.00834 r20 2.08231 0.00002 0.00004 -0.00006 -0.00002 2.08229 r21 2.05474 -0.00001 0.00001 -0.00004 -0.00002 2.05471 r22 2.05523 -0.00003 0.00008 -0.00024 -0.00016 2.05508 r23 2.05612 0.00000 -0.00005 0.00013 0.00008 2.05621 r24 2.05638 -0.00001 -0.00010 -0.00011 -0.00021 2.05617 r25 2.05734 0.00000 -0.00010 -0.00007 -0.00017 2.05716 r26 2.04384 -0.00001 0.00023 0.00025 0.00048 2.04432 r27 2.05603 0.00000 0.00003 0.00002 0.00005 2.05607 r28 2.05520 -0.00001 0.00000 0.00009 0.00010 2.05530 r29 2.05698 -0.00002 -0.00002 -0.00015 -0.00017 2.05681 r30 2.05854 0.00001 0.00004 0.00000 0.00004 2.05858 r31 2.05086 0.00001 0.00004 0.00012 0.00017 2.05103 r32 2.05014 -0.00002 -0.00012 -0.00007 -0.00019 2.04995 r33 2.05731 0.00002 0.00004 0.00000 0.00003 2.05734 r34 2.05766 -0.00001 0.00005 0.00001 0.00006 2.05772 r35 2.05148 0.00004 -0.00007 0.00003 -0.00004 2.05144 r36 2.05024 0.00001 -0.00012 -0.00018 -0.00030 2.04994 r37 2.05707 -0.00004 0.00007 -0.00004 0.00003 2.05710 r38 2.05652 -0.00002 0.00002 0.00005 0.00007 2.05659 r39 2.03914 0.00001 0.00003 0.00010 0.00013 2.03927 r40 2.03965 0.00000 -0.00004 -0.00004 -0.00008 2.03957 r41 2.03643 -0.00002 0.00000 -0.00005 -0.00005 2.03637 a1 2.11957 -0.00008 -0.00003 0.00014 0.00010 2.11967 a2 2.08071 0.00012 -0.00005 0.00014 0.00009 2.08079 a3 2.12154 0.00003 0.00002 -0.00019 -0.00018 2.12136 a4 2.11952 0.00003 0.00013 -0.00034 -0.00021 2.11930 a5 2.12911 -0.00073 -0.00012 0.00143 0.00131 2.13042 a6 2.04931 -0.00059 0.00085 -0.00173 -0.00088 2.04843 a7 1.93926 -0.00020 -0.00009 -0.00221 -0.00231 1.93696 a8 1.91339 0.00004 -0.00018 -0.00044 -0.00062 1.91277 a9 1.91355 0.00034 0.00025 0.00119 0.00143 1.91498 a10 1.96340 -0.00115 -0.00021 0.00008 -0.00013 1.96327 a11 1.98456 0.00021 0.00120 -0.00002 0.00118 1.98574 a12 1.91221 -0.00026 -0.00092 -0.00140 -0.00232 1.90989 a13 1.91024 0.00044 0.00024 0.00157 0.00182 1.91206 a14 2.11325 0.00021 -0.00008 0.00042 0.00034 2.11359 a15 2.05194 0.00010 -0.00013 0.00009 -0.00004 2.05190 a16 2.12241 -0.00003 0.00000 -0.00015 -0.00015 2.12225 a17 2.03764 -0.00002 0.00005 -0.00010 -0.00005 2.03759 a18 2.05187 -0.00001 -0.00022 0.00039 0.00017 2.05204 a19 1.81414 -0.00001 -0.00016 0.00050 0.00034 1.81448 a20 1.89151 -0.00004 0.00019 0.00016 0.00034 1.89186 a21 1.98803 0.00013 0.00005 0.00098 0.00102 1.98906 a22 1.97175 0.00002 -0.00012 -0.00068 -0.00080 1.97095 a23 1.88732 0.00001 0.00059 0.00067 0.00127 1.88859 a24 1.95831 0.00001 0.00113 0.00119 0.00232 1.96063 a25 1.99402 -0.00003 -0.00160 -0.00184 -0.00344 1.99058 a26 1.92893 -0.00002 -0.00023 -0.00028 -0.00051 1.92842 a27 1.95272 -0.00002 -0.00013 -0.00062 -0.00075 1.95197 a28 1.95988 0.00002 0.00038 0.00101 0.00138 1.96127 a29 1.86910 0.00003 -0.00009 0.00035 0.00026 1.86935 a30 1.98422 0.00000 -0.00031 -0.00075 -0.00106 1.98316 a31 1.97718 -0.00004 0.00049 0.00041 0.00090 1.97808 a32 1.89693 0.00005 0.00107 0.00062 0.00168 1.89861 a33 1.92921 -0.00004 -0.00199 -0.00059 -0.00258 1.92663 a34 2.03051 -0.00008 0.00095 -0.00015 0.00080 2.03131 a35 2.00482 0.00010 0.00043 0.00093 0.00136 2.00618 a36 1.93239 -0.00004 0.00009 -0.00051 -0.00042 1.93197 a37 1.90584 -0.00007 -0.00037 -0.00038 -0.00075 1.90509 a38 1.90202 0.00001 0.00004 0.00015 0.00019 1.90221 a39 1.90300 0.00000 -0.00006 -0.00004 -0.00009 1.90291 a40 1.89884 -0.00001 -0.00001 -0.00009 -0.00010 1.89874 d1 -0.00138 -0.00026 0.00013 -0.00010 0.00003 -0.00135 d2 0.00504 -0.00009 -0.00009 0.00030 0.00021 0.00524 d3 -0.01674 -0.00013 0.00035 -0.00078 -0.00043 -0.01718 d4 3.11819 0.00014 -0.00001 0.00066 0.00066 3.11884 d6 5.40936 -0.00001 -0.00529 -0.00223 -0.00752 5.40184 d7 3.39758 -0.00011 -0.00516 -0.00371 -0.00887 3.38871 d8 1.25171 -0.00006 -0.00482 -0.00250 -0.00732 1.24439 d10 3.45461 0.00023 0.00419 0.00129 0.00548 3.46010 d11 1.39887 -0.00009 0.00439 0.00091 0.00530 1.40417 d12 5.53281 0.00036 0.00437 0.00102 0.00538 5.53820 d13 3.15134 0.00002 -0.00111 -0.00220 -0.00331 3.14803 d14 3.14806 -0.00010 -0.00022 -0.00015 -0.00036 3.14769 d15 3.12902 0.00003 0.00007 -0.00025 -0.00018 3.12884 d16 3.15024 0.00001 -0.00008 0.00031 0.00023 3.15047 d17 3.14861 0.00006 -0.00021 0.00053 0.00033 3.14894 d18 7.65803 0.00012 0.00061 -0.00121 -0.00061 7.65743 d19 3.76921 -0.00002 0.00255 -0.00238 0.00017 3.76938 d20 1.71090 -0.00010 0.00275 -0.00352 -0.00077 1.71013 d21 5.82997 0.00006 0.00285 -0.00278 0.00006 5.83004 d22 2.80645 -0.00006 -0.01734 -0.01027 -0.02761 2.77884 d23 0.75447 -0.00005 -0.01851 -0.01152 -0.03004 0.72443 d24 4.88519 -0.00005 -0.01790 -0.01093 -0.02883 4.85636 d25 3.14754 0.00000 -0.00227 0.00403 0.00176 3.14930 d26 1.06321 0.00003 -0.00195 0.00471 0.00276 1.06597 d27 5.23729 -0.00002 -0.00215 0.00444 0.00229 5.23958 d28 3.12558 0.00001 0.00209 0.00282 0.00491 3.13050 d29 1.06821 0.00002 0.00235 0.00307 0.00542 1.07363 d30 5.18149 0.00000 0.00233 0.00343 0.00576 5.18725 d31 3.05582 -0.00006 0.02377 0.00987 0.03364 3.08946 d32 1.01511 -0.00001 0.02434 0.00977 0.03411 1.04922 d33 5.15851 0.00018 0.02617 0.01090 0.03707 5.19558 d34 1.16783 -0.00005 -0.00039 -0.02007 -0.02046 1.14737 d35 -0.96273 0.00001 -0.00083 -0.02003 -0.02086 -0.98359 d36 3.26912 -0.00017 -0.00039 -0.01945 -0.01984 3.24928 d37 -2.16772 0.00003 0.01064 0.03146 0.04210 -2.12562 d38 2.00637 -0.00001 0.01067 0.03131 0.04198 2.04835 d39 -0.08292 0.00002 0.01092 0.03222 0.04314 -0.03978 d5 9.60923 -0.00058 0.00039 -0.00211 -0.00172 9.60751 d9 5.75959 -0.01666 0.00000 0.00000 0.00000 5.75959 Item Value Threshold Converged? Maximum Force 0.001146 0.002500 YES RMS Force 0.000176 0.001667 YES Maximum Displacement 0.043138 0.010000 NO RMS Displacement 0.010513 0.006667 NO Predicted change in Energy=-1.631909D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.364246( 1) 3 3 N 2 1.342311( 2) 1 121.448( 42) 4 4 C 3 1.343194( 3) 2 119.221( 43) 1 -0.077( 82) 0 5 5 C 4 1.364332( 4) 3 121.545( 44) 2 0.300( 83) 0 6 6 C 1 1.404605( 5) 2 121.427( 45) 3 -0.984( 84) 0 7 7 C 6 1.531310( 6) 1 122.064( 46) 2 178.696( 85) 0 8 8 Si 7 1.941158( 7) 6 117.367( 47) 1 550.470( 86) 0 9 9 C 8 1.901450( 8) 7 110.980( 48) 6 309.503( 87) 0 10 10 C 8 1.883359( 9) 7 109.593( 49) 6 194.159( 88) 0 11 11 C 8 1.882076( 10) 7 109.720( 50) 6 71.298( 89) 0 12 12 Si 7 1.958378( 11) 6 112.487( 51) 1 330.000( 90) 0 13 13 C 12 1.879634( 12) 7 113.774( 52) 6 198.249( 91) 0 14 14 C 12 1.889690( 13) 7 109.428( 53) 6 80.453( 92) 0 15 15 C 12 1.886855( 14) 7 109.553( 54) 6 317.315( 93) 0 16 16 C 3 1.495598( 15) 2 121.100( 55) 1 180.369( 94) 0 17 17 H 1 1.063917( 16) 2 117.565( 56) 3 180.349( 95) 0 18 18 H 2 1.068660( 17) 1 121.596( 57) 6 179.269( 96) 0 19 19 H 4 1.069575( 18) 3 116.745( 58) 2 180.509( 97) 0 20 20 H 5 1.062768( 19) 4 117.573( 59) 3 180.421( 98) 0 21 21 H 7 1.101900( 20) 6 103.962( 60) 1 438.738( 99) 0 22 22 H 9 1.087307( 21) 8 108.395( 61) 7 215.970(100) 0 23 23 H 9 1.087500( 22) 8 113.965( 62) 7 97.983(101) 0 24 24 H 9 1.088097( 23) 8 112.927( 63) 7 334.036(102) 0 25 25 H 10 1.088078( 24) 8 108.208( 64) 7 159.216(103) 0 26 26 H 10 1.088604( 25) 8 112.336( 65) 7 41.507(104) 0 27 27 H 10 1.081807( 26) 8 114.052( 66) 7 278.249(105) 0 28 28 H 11 1.088027( 27) 8 110.490( 67) 7 180.442(106) 0 29 29 H 11 1.087616( 28) 8 111.840( 68) 7 61.075(107) 0 30 30 H 11 1.088415( 29) 8 112.372( 69) 7 300.206(108) 0 31 31 H 13 1.089353( 30) 12 107.106( 70) 7 179.364(109) 0 32 32 H 13 1.085357( 31) 12 113.627( 71) 7 61.515(110) 0 33 33 H 13 1.084789( 32) 12 113.336( 72) 7 297.208(111) 0 34 34 H 14 1.088699( 33) 12 108.782( 73) 7 177.013(112) 0 35 35 H 14 1.088900( 34) 12 110.388( 74) 7 60.116(113) 0 36 36 H 14 1.085573( 35) 12 116.385( 75) 7 297.685(114) 0 37 37 H 15 1.084781( 36) 12 114.945( 76) 7 65.739(115) 0 38 38 H 15 1.088570( 37) 12 110.694( 77) 7 -56.355(116) 0 39 39 H 15 1.088302( 38) 12 109.154( 78) 7 186.170(117) 0 40 40 H 16 1.079133( 39) 3 108.988( 79) 2 -121.789(118) 0 41 41 H 16 1.079294( 40) 3 109.028( 80) 2 117.362(119) 0 42 42 H 16 1.077602( 41) 3 108.790( 81) 2 -2.279(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.364246 3 7 0 1.145143 0.000000 2.064566 4 6 0 2.316141 -0.001581 1.406591 5 6 0 2.368855 0.002911 0.043285 6 6 0 1.198377 0.020586 -0.732382 7 6 0 1.216079 -0.008637 -2.263311 8 14 0 2.929872 -0.289149 -3.130676 9 6 0 4.242012 0.905807 -2.448119 10 6 0 2.790104 0.140134 -4.959124 11 6 0 3.485881 -2.069328 -2.877642 12 14 0 -0.315279 -0.972948 -3.011837 13 6 0 -0.075839 -1.505143 -4.798583 14 6 0 -1.828616 0.158731 -3.018253 15 6 0 -0.615762 -2.549000 -2.018866 16 6 0 1.136063 -0.008240 3.560113 17 1 0 -0.943130 0.005752 -0.492334 18 1 0 -0.910235 -0.004027 1.924149 19 1 0 3.203633 -0.009997 2.003483 20 1 0 3.329162 -0.005596 -0.411922 21 1 0 0.979974 1.028297 -2.551765 22 1 0 4.898810 1.196799 -3.264314 23 1 0 4.882102 0.469752 -1.684706 24 1 0 3.813423 1.822561 -2.048332 25 1 0 3.790252 0.337604 -5.339417 26 1 0 2.204332 1.041883 -5.128768 27 1 0 2.369527 -0.650029 -5.566631 28 1 0 4.450009 -2.238386 -3.352700 29 1 0 2.784216 -2.777947 -3.311731 30 1 0 3.595453 -2.323475 -1.825002 31 1 0 -0.978479 -2.036189 -5.098452 32 1 0 0.755088 -2.188672 -4.941238 33 1 0 0.045261 -0.671927 -5.482580 34 1 0 -2.658935 -0.368932 -3.484522 35 1 0 -1.638016 1.043613 -3.623528 36 1 0 -2.178500 0.501912 -2.049606 37 1 0 -0.926512 -2.390353 -0.991726 38 1 0 0.279584 -3.167831 -1.999187 39 1 0 -1.395139 -3.133520 -2.503952 40 1 0 1.668556 0.858935 3.919260 41 1 0 1.605900 -0.914770 3.909874 42 1 0 0.114480 0.027031 3.901214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364246 0.000000 3 N 2.360887 1.342311 0.000000 4 C 2.709799 2.316529 1.343194 0.000000 5 C 2.369252 2.712272 2.362849 1.364332 0.000000 6 C 1.404605 2.415032 2.797530 2.413523 1.404276 7 C 2.569338 3.825976 4.328467 3.831236 2.578645 8 Si 4.297544 5.373275 5.500855 4.587609 3.236366 9 C 4.980806 5.774883 5.547558 4.403535 3.245155 10 C 5.691856 6.912983 7.215106 6.384908 5.021990 11 C 4.971349 5.867461 5.846930 4.898829 3.751498 12 Si 3.180753 4.494011 5.371157 5.233587 4.182182 13 C 5.029672 6.344420 7.131554 6.818098 5.629781 14 C 3.532546 4.751351 5.890967 6.064978 5.197697 15 C 3.309439 4.280422 5.125681 5.178722 4.435387 16 C 3.736993 2.472355 1.495598 2.455664 3.726658 17 H 1.063917 2.082407 3.301311 3.772111 3.355017 18 H 2.128589 1.068660 2.060173 3.267626 3.780229 19 H 3.778532 3.266800 2.059420 1.069575 2.130586 20 H 3.354554 3.773344 3.301964 2.081639 1.062768 21 H 2.920487 4.165679 4.732355 4.302856 3.116840 22 H 6.007197 6.845016 6.627165 5.470252 4.332004 23 H 5.185925 5.775093 5.314374 4.045050 3.085499 24 H 4.696763 5.432275 5.230428 4.183998 3.126142 25 H 6.556628 7.708378 7.869533 6.913514 5.577264 26 H 5.678809 6.935693 7.345166 6.619082 5.277942 27 H 6.084783 7.353521 7.756083 7.003511 5.647787 28 H 6.004460 6.860214 6.728988 5.675169 4.570266 29 H 5.141635 6.110124 6.269619 5.494531 4.377423 30 H 4.653649 5.338269 5.150853 4.179835 3.226005 31 H 5.576531 6.846163 7.743685 7.570320 6.465294 32 H 5.456764 6.717110 7.350083 6.893126 5.679150 33 H 5.523787 6.879867 7.656412 7.284706 6.032386 34 H 4.398629 5.542256 6.737915 6.986367 6.153240 35 H 4.111226 5.352580 6.417906 6.483046 5.530243 36 H 3.032930 4.080707 5.312714 5.692153 5.030669 37 H 2.748769 3.481784 4.398462 4.687533 4.202190 38 H 3.756338 4.628824 5.224791 5.076616 4.311653 39 H 4.246779 5.169944 6.094533 6.234981 5.522071 40 H 4.345394 3.170165 2.109887 2.733745 4.030680 41 H 4.324677 3.145781 2.110512 2.757677 4.046572 42 H 3.902987 2.539693 2.106247 3.327353 4.468378 6 7 8 9 10 6 C 0.000000 7 C 1.531310 0.000000 8 Si 2.974193 1.941158 0.000000 9 C 3.604314 3.166485 1.901450 0.000000 10 C 4.518101 3.125236 1.883359 2.999906 0.000000 11 C 3.768628 3.126636 1.882076 3.099621 3.114225 12 Si 2.911045 1.958378 3.318540 4.961491 3.830703 13 C 4.526087 3.214994 3.646210 5.475508 3.308525 14 C 3.795653 3.141356 4.780841 6.142939 5.009980 15 C 3.398369 3.141471 4.349088 5.976446 5.241801 16 C 4.293044 5.823974 6.932771 6.825046 8.679589 17 H 2.154969 2.792623 4.695525 5.614346 5.822998 18 H 3.391756 4.696387 6.354445 6.818370 7.816184 19 H 3.392188 4.707005 5.149025 4.661940 6.976492 20 H 2.154907 2.809407 2.762509 2.410403 4.581360 21 H 2.091252 1.101900 2.423408 3.265982 3.140189 22 H 4.635447 4.002199 2.470348 1.087307 2.904404 23 H 3.831253 3.742107 2.545184 1.087500 3.899604 24 H 3.437631 3.185231 2.532083 1.088097 3.514321 25 H 5.295573 4.026001 2.451859 2.981031 1.088078 26 H 4.624198 3.207972 2.508072 3.369946 1.088604 27 H 5.019092 3.557212 2.525490 3.956254 1.081807 28 H 4.747855 4.076377 2.481862 3.278334 3.315606 29 H 4.123071 3.350720 2.499623 4.054755 3.350991 30 H 3.526246 3.348434 2.507243 3.351801 4.067023 31 H 5.294487 4.118868 4.711634 6.552337 4.354080 32 H 4.774075 3.483728 3.408227 5.286783 3.092725 33 H 4.936966 3.489192 3.741517 5.413863 2.909916 34 H 4.754456 4.078836 5.600566 7.093811 5.667947 35 H 4.177372 3.332158 4.783801 5.997941 4.712572 36 H 3.656509 3.439404 5.281094 6.445535 5.769160 37 H 3.224134 3.446766 4.884860 6.300745 5.996403 38 H 3.551757 3.305646 4.073218 5.700605 5.099664 39 H 4.451199 4.079370 5.214302 6.935181 5.853285 40 H 4.749913 6.259521 7.253317 6.867924 8.977764 41 H 4.753052 6.251499 7.191220 7.119526 9.009677 42 H 4.758685 6.262281 7.581153 7.623831 9.256206 11 12 13 14 15 11 C 0.000000 12 Si 3.958394 0.000000 13 C 4.085850 1.879634 0.000000 14 C 5.764365 1.889690 3.001713 0.000000 15 C 4.217945 1.886855 3.017943 3.130751 0.000000 16 C 7.156425 6.799087 8.577717 7.217486 6.375685 17 H 5.441672 2.774877 4.645296 2.680999 2.994033 18 H 6.829971 5.065248 6.938637 5.029637 4.702230 19 H 5.305269 6.201891 7.697954 7.111247 6.100295 20 H 3.219211 4.580096 5.751996 5.781232 4.961209 21 H 3.997631 2.427824 3.547006 2.976900 3.953152 22 H 3.579591 5.653165 5.865288 6.811490 6.781789 23 H 3.133601 5.554766 6.178803 6.849001 6.281006 24 H 3.992723 5.078326 5.810667 5.961684 6.223270 25 H 3.456342 4.898016 4.316814 6.082062 6.226677 26 H 4.048404 3.858677 3.434465 4.636692 5.524389 27 H 3.239031 3.720139 2.702024 4.977222 5.010457 28 H 1.088027 4.942215 4.807444 6.728979 5.247630 29 H 1.087616 3.599282 3.465642 5.476170 3.644690 30 H 1.088415 4.304222 4.794813 6.083233 4.221703 31 H 4.986342 2.433983 1.089353 3.141279 3.142990 32 H 3.424895 2.519178 1.085357 3.985436 3.247972 33 H 4.536111 2.514990 1.084789 3.205358 3.994706 34 H 6.404563 2.465966 3.112896 1.088699 3.327973 35 H 6.041611 2.488034 3.212057 1.088900 4.065318 36 H 6.275519 2.563727 4.000792 1.085573 3.427997 37 H 4.809257 2.542339 3.999924 3.379117 1.084781 38 H 3.501247 2.489345 3.275282 4.068049 1.088570 39 H 5.009642 2.468222 3.107651 3.360257 1.088302 40 H 7.620714 7.438515 9.199596 7.800615 7.217581 41 H 7.137065 7.183620 8.888982 7.806871 6.538841 42 H 7.855823 6.998209 8.835737 7.188323 6.497426 16 17 18 19 20 16 C 0.000000 17 H 4.554731 0.000000 18 H 2.619873 2.416727 0.000000 19 H 2.588039 4.839937 4.114637 0.000000 20 H 4.537263 4.273064 4.840426 2.418669 0.000000 21 H 6.201115 2.997528 4.967130 5.174263 3.341638 22 H 7.885633 6.575008 7.880809 5.663892 3.470690 23 H 6.462926 5.964090 6.841014 4.080461 2.063385 24 H 6.478792 5.324163 6.436612 4.488577 2.500900 25 H 9.293330 6.783011 8.658561 7.374492 4.960907 26 H 8.817064 5.698825 7.780623 7.278328 4.960957 27 H 9.232053 6.095263 8.202801 7.642775 5.282728 28 H 7.983907 6.504136 7.846636 5.933621 3.858733 29 H 7.590121 5.439769 6.982696 6.007408 4.048677 30 H 6.356758 5.272574 6.303744 4.490322 2.727685 31 H 9.140821 5.038560 7.311036 8.487225 6.681515 32 H 8.784782 5.243299 7.394559 7.679267 5.648573 33 H 9.132395 5.132126 7.497913 8.151969 6.077794 34 H 8.009931 3.469519 5.696036 8.038453 6.740192 35 H 7.772169 3.371112 5.692445 7.497660 6.007338 36 H 6.535712 2.048758 4.201809 6.756992 5.768355 37 H 5.536057 2.447649 3.767909 5.629873 4.912637 38 H 6.451542 3.719848 5.178599 5.877358 4.671088 39 H 7.276486 3.755789 5.443981 7.156959 6.039828 40 H 1.079133 5.197210 3.372735 2.604171 4.718493 41 H 1.079294 5.169560 3.332190 2.646826 4.740691 42 H 1.077602 4.519099 2.227059 3.625689 5.379442 21 22 23 24 25 21 H 0.000000 22 H 3.986653 0.000000 23 H 4.036133 1.738976 0.000000 24 H 2.985420 1.745925 1.761927 0.000000 25 H 4.018175 2.504629 3.816610 3.610661 0.000000 26 H 2.853102 3.280305 4.399926 3.561982 1.748006 27 H 3.719820 3.886992 4.757760 4.536184 1.745137 28 H 4.832583 3.465506 3.209816 4.312528 3.319345 29 H 4.280227 4.502484 4.194745 4.880586 3.851010 30 H 4.313153 4.020285 3.078517 4.157763 4.412528 31 H 4.439845 6.954049 7.230478 6.866986 5.332331 32 H 4.013607 5.607488 5.891049 5.814835 3.968985 33 H 3.514844 5.654182 6.254783 5.675876 3.881315 34 H 4.007985 7.721368 7.798074 6.982600 6.747729 35 H 2.828918 6.548480 6.826439 5.727668 5.736621 36 H 3.241173 7.214341 7.070098 6.135736 6.817321 37 H 4.213736 7.208793 6.511561 6.429000 6.970798 38 H 4.289916 6.479799 5.874869 6.115100 5.980803 39 H 4.792095 7.677474 7.284126 7.204127 6.853966 40 H 6.509761 7.883682 6.471691 6.414140 9.512964 41 H 6.776434 8.171350 6.629459 6.918551 9.585886 42 H 6.587302 8.694997 7.357223 7.232096 9.949725 26 27 28 29 30 26 H 0.000000 27 H 1.755443 0.000000 28 H 4.354038 3.428232 0.000000 29 H 4.269543 3.128031 1.751476 0.000000 30 H 4.916882 4.278213 1.752532 1.753572 0.000000 31 H 4.427836 3.653735 5.705875 4.230893 5.631950 32 H 3.545697 2.316237 4.022234 2.668314 4.218622 33 H 2.779193 2.325889 5.137313 4.080415 5.358111 34 H 5.324032 5.449737 7.351824 5.954923 6.759557 35 H 4.126668 4.764921 6.921626 5.853006 6.477744 36 H 5.383497 5.863531 7.290022 6.081036 6.432091 37 H 6.220735 5.901047 5.874033 4.393422 4.598586 38 H 5.587543 4.840852 4.481998 2.854464 3.426115 39 H 6.105723 5.451646 5.973892 4.271528 5.101290 40 H 9.065724 9.630705 8.379217 8.170609 6.843772 41 H 9.267344 9.510908 7.911124 7.550591 6.231498 42 H 9.324055 9.756216 8.749182 8.186695 7.101521 31 32 33 34 35 31 H 0.000000 32 H 1.747347 0.000000 33 H 1.748374 1.759949 0.000000 34 H 2.865039 4.133888 3.375903 0.000000 35 H 3.477868 4.232135 3.038515 1.748394 0.000000 36 H 4.144571 4.920032 4.255388 1.745901 1.750084 37 H 4.122296 4.297336 4.905619 3.647116 4.384602 38 H 3.531116 3.136960 4.291675 4.321453 4.904277 39 H 2.847661 3.384756 4.123885 3.194002 4.331383 40 H 9.834006 9.414391 9.662982 8.663188 8.237789 41 H 9.438565 8.982699 9.524324 8.553586 8.432697 42 H 9.297603 9.138308 9.410044 7.899222 7.792716 36 37 38 39 40 36 H 0.000000 37 H 3.324422 0.000000 38 H 4.417210 1.753317 0.000000 39 H 3.746526 1.748924 1.749475 0.000000 40 H 7.110181 6.435063 7.291921 8.159876 0.000000 41 H 7.200282 5.711054 6.461609 7.420663 1.774836 42 H 6.394961 5.555922 6.711865 7.300286 1.762823 41 42 41 H 0.000000 42 H 1.763915 0.000000 Interatomic angles: C1-C2-N3=121.4481 C2-N3-C4=119.2205 N3-C4-C5=121.5451 C2-C1-C6=121.4272 C1-C6-C7=122.0641 C6-C7-Si8=117.3665 C7-Si8-C9=110.9795 C7-Si8-C10=109.5934 C9-Si8-C10=104.8606 C7-Si8-C11=109.7204 C9-Si8-C11=110.0167 C10-Si8-C11=111.5949 C6-C7-Si12=112.4874 Si8-C7-Si12=116.6425 C7-Si12-C13=113.7744 C7-Si12-C14=109.4285 C13-Si12-C14=105.5662 C7-Si12-C15=109.5528 C13-Si12-C15=106.5013 C14-Si12-C15=111.992 C2-N3-C16=121.0998 C4-N3-C16=119.6782 C2-C1-H17=117.5651 C6-C1-H17=120.994 C1-C2-H18=121.5962 N3-C2-H18=116.9552 N3-C4-H19=116.7452 C5-C4-H19=121.7094 C4-C5-H20=117.5735 C6-C7-H21=103.962 Si8-C7-H21=102.0164 Si12-C7-H21=101.2895 Si8-C9-H22=108.3954 Si8-C9-H23=113.9646 H22-C9-H23=106.1838 Si8-C9-H24=112.9272 H22-C9-H24=106.7534 H23-C9-H24=108.1643 Si8-C10-H25=108.2082 Si8-C10-H26=112.3359 H25-C10-H26=106.8465 Si8-C10-H27=114.0516 H25-C10-H27=107.076 H26-C10-H27=107.9586 Si8-C11-H28=110.4903 Si8-C11-H29=111.8397 H28-C11-H29=107.2279 Si8-C11-H30=112.3724 H28-C11-H30=107.2645 H29-C11-H30=107.3864 Si12-C13-H31=107.1061 Si12-C13-H32=113.6268 H31-C13-H32=106.9282 Si12-C13-H33=113.3358 H31-C13-H33=107.0596 H32-C13-H33=108.3839 Si12-C14-H34=108.7824 Si12-C14-H35=110.3879 H34-C14-H35=106.8159 Si12-C14-H36=116.3852 H34-C14-H36=106.8315 H35-C14-H36=107.1879 Si12-C15-H37=114.9454 Si12-C15-H38=110.6937 H37-C15-H38=107.556 Si12-C15-H39=109.1536 H37-C15-H39=107.1841 H38-C15-H39=106.963 N3-C16-H40=108.9884 N3-C16-H41=109.0285 H40-C16-H41=110.6279 N3-C16-H42=108.7901 H40-C16-H42=109.6422 H41-C16-H42=109.7308 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.695869 -1.109559 -0.465838 2 6 0 -3.048605 -1.073952 -0.292616 3 7 0 -3.686007 0.067801 0.010565 4 6 0 -2.975098 1.199165 0.147657 5 6 0 -1.621208 1.216160 -0.019957 6 6 0 -0.912471 0.050976 -0.354663 7 6 0 0.609920 0.022779 -0.517270 8 14 0 1.588858 1.627690 -0.033499 9 6 0 0.834363 3.162063 -0.865333 10 6 0 3.343542 1.525200 -0.709977 11 6 0 1.578702 1.838263 1.836733 12 14 0 1.391309 -1.684139 0.040501 13 6 0 3.238596 -1.597963 0.376845 14 6 0 1.186885 -2.951900 -1.345832 15 6 0 0.580389 -2.255377 1.645592 16 6 0 -5.168402 0.096346 0.206785 17 1 0 -1.255329 -2.046590 -0.710417 18 1 0 -3.648616 -1.953123 -0.387909 19 1 0 -3.521764 2.083827 0.397697 20 1 0 -1.121016 2.144783 0.110207 21 1 0 0.760079 -0.017456 -1.608149 22 1 0 1.641542 3.840957 -1.129534 23 1 0 0.161448 3.726312 -0.223878 24 1 0 0.306890 2.927894 -1.787772 25 1 0 3.746783 2.534381 -0.763488 26 1 0 3.374667 1.119081 -1.719510 27 1 0 4.019558 0.945136 -0.096107 28 1 0 2.117984 2.739315 2.121484 29 1 0 2.059010 1.002600 2.340598 30 1 0 0.570816 1.924479 2.238454 31 1 0 3.554558 -2.593229 0.687174 32 1 0 3.503223 -0.917615 1.180026 33 1 0 3.823127 -1.337158 -0.498982 34 1 0 1.671038 -3.879907 -1.046394 35 1 0 1.690634 -2.610943 -2.248987 36 1 0 0.167919 -3.204044 -1.622598 37 1 0 -0.472543 -2.503003 1.563329 38 1 0 0.679515 -1.495179 2.418416 39 1 0 1.092541 -3.144806 2.007556 40 1 0 -5.601798 0.794501 -0.492697 41 1 0 -5.383322 0.392508 1.222154 42 1 0 -5.561704 -0.890238 0.024597 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5541809 0.3066737 0.2281693 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1419.6413610349 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65740624 A.U. after 10 cycles Convg = 0.6378D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000205667 0.007648417 -0.000263767 2 6 -0.000007314 0.000052543 0.000011159 3 7 -0.000105224 -0.000028115 -0.000000492 4 6 0.000014388 0.000012080 -0.000042278 5 6 0.000010785 -0.000024865 0.000068733 6 6 0.002183295 -0.013572060 0.000258615 7 6 -0.004405250 0.010270141 -0.000290028 8 14 -0.000022295 0.000007154 0.000022838 9 6 -0.000019134 0.000019422 -0.000051938 10 6 0.000030470 0.000012303 -0.000001650 11 6 0.000027869 0.000017404 0.000024140 12 14 0.002746504 -0.004347949 0.000226328 13 6 0.000001256 -0.000067694 0.000034668 14 6 -0.000061513 -0.000059388 -0.000001567 15 6 -0.000073440 0.000010130 -0.000056252 16 6 0.000066528 0.000006516 0.000000691 17 1 -0.000153056 -0.000059984 -0.000150736 18 1 0.000005391 -0.000012799 -0.000013521 19 1 0.000004842 -0.000000711 0.000012394 20 1 -0.000076948 -0.000026894 0.000084916 21 1 0.000017133 0.000032638 0.000018912 22 1 0.000010761 -0.000013964 0.000011408 23 1 0.000002898 0.000020947 0.000011688 24 1 0.000003178 -0.000016830 0.000019088 25 1 -0.000006501 0.000003388 -0.000010652 26 1 0.000002817 -0.000011272 0.000002123 27 1 -0.000023969 -0.000017010 0.000004936 28 1 -0.000002328 0.000003305 -0.000011173 29 1 -0.000001654 0.000008235 -0.000006964 30 1 0.000003676 -0.000002150 -0.000007220 31 1 0.000003965 -0.000006959 -0.000013789 32 1 0.000011516 0.000001995 -0.000008003 33 1 -0.000004235 0.000004071 0.000020299 34 1 -0.000007176 0.000030915 -0.000041832 35 1 0.000012526 0.000002839 0.000014151 36 1 0.000061576 0.000026271 0.000063526 37 1 -0.000010880 -0.000059270 0.000051105 38 1 0.000017922 0.000067319 -0.000005968 39 1 -0.000038745 0.000059798 0.000014011 40 1 -0.000010025 0.000015183 0.000007070 41 1 -0.000009217 0.000001399 -0.000011998 42 1 0.000005277 -0.000006497 0.000007029 ------------------------------------------------------------------- Cartesian Forces: Max 0.013572060 RMS 0.001780103 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000124( 1) 3 N 2 -0.000019( 2) 1 0.000412( 42) 4 C 3 -0.000101( 3) 2 0.000164( 43) 1 -0.000252( 82) 0 5 C 4 -0.000156( 4) 3 -0.000067( 44) 2 -0.000110( 83) 0 6 C 1 0.000130( 5) 2 0.000814( 45) 3 -0.000119( 84) 0 7 C 6 -0.000167( 6) 1 -0.001467( 46) 2 0.000108( 85) 0 8 Si 7 -0.000002( 7) 6 0.000039( 47) 1 -0.000256( 86) 0 9 C 8 0.000001( 8) 7 -0.000019( 48) 6 -0.000057( 87) 0 10 C 8 0.000002( 9) 7 -0.000023( 49) 6 -0.000072( 88) 0 11 C 8 -0.000017( 10) 7 0.000116( 50) 6 -0.000037( 89) 0 12 Si 7 -0.000057( 11) 6 -0.000654( 51) 1 -0.016978( 90) 0 13 C 12 -0.000011( 12) 7 0.000011( 52) 6 0.000189( 91) 0 14 C 12 -0.000004( 13) 7 -0.000229( 53) 6 -0.000157( 92) 0 15 C 12 -0.000047( 14) 7 0.000264( 54) 6 0.000165( 93) 0 16 C 3 0.000002( 15) 2 0.000156( 55) 1 -0.000003( 94) 0 17 H 1 0.000205( 16) 2 0.000127( 56) 3 -0.000109( 95) 0 18 H 2 -0.000012( 17) 1 -0.000018( 57) 6 0.000022( 96) 0 19 H 4 0.000011( 18) 3 -0.000015( 58) 2 0.000001( 97) 0 20 H 5 -0.000106( 19) 4 -0.000088( 59) 3 0.000049( 98) 0 21 H 7 0.000022( 20) 6 -0.000053( 60) 1 0.000049( 99) 0 22 H 9 -0.000006( 21) 8 0.000010( 61) 7 -0.000038( 100) 0 23 H 9 0.000002( 22) 8 0.000042( 62) 7 -0.000024( 101) 0 24 H 9 -0.000008( 23) 8 0.000004( 63) 7 0.000046( 102) 0 25 H 10 -0.000002( 24) 8 0.000026( 64) 7 -0.000003( 103) 0 26 H 10 -0.000011( 25) 8 -0.000001( 65) 7 -0.000007( 104) 0 27 H 10 0.000019( 26) 8 -0.000033( 66) 7 0.000031( 105) 0 28 H 11 0.000002( 27) 8 -0.000013( 67) 7 -0.000019( 106) 0 29 H 11 -0.000002( 28) 8 -0.000019( 68) 7 0.000010( 107) 0 30 H 11 -0.000006( 29) 8 0.000010( 69) 7 -0.000006( 108) 0 31 H 13 0.000004( 30) 12 0.000031( 70) 7 -0.000007( 109) 0 32 H 13 0.000009( 31) 12 0.000011( 71) 7 -0.000018( 110) 0 33 H 13 -0.000010( 32) 12 -0.000038( 72) 7 -0.000003( 111) 0 34 H 14 0.000008( 33) 12 0.000047( 73) 7 -0.000091( 112) 0 35 H 14 -0.000003( 34) 12 -0.000016( 74) 7 -0.000033( 113) 0 36 H 14 0.000045( 35) 12 -0.000123( 75) 7 0.000098( 114) 0 37 H 15 0.000043( 36) 12 0.000136( 76) 7 -0.000008( 115) 0 38 H 15 -0.000024( 37) 12 -0.000118( 77) 7 0.000061( 116) 0 39 H 15 -0.000011( 38) 12 -0.000072( 78) 7 -0.000122( 117) 0 40 H 16 0.000010( 39) 3 0.000008( 79) 2 0.000032( 118) 0 41 H 16 -0.000009( 40) 3 -0.000019( 80) 2 -0.000015( 119) 0 42 H 16 -0.000003( 41) 3 0.000017( 81) 2 0.000012( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.016978072 RMS 0.001561088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 23 out of a maximum of 130 on scan point 18 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 13 12 14 15 16 17 18 20 19 21 22 23 Trust test= 8.61D-01 RLast= 1.15D-01 DXMaxT set to 1.00D-01 Eigenvalues --- 0.00082 0.00141 0.00229 0.00445 0.00642 Eigenvalues --- 0.00867 0.01339 0.02433 0.03631 0.04164 Eigenvalues --- 0.04861 0.07343 0.07737 0.07793 0.07865 Eigenvalues --- 0.08074 0.08247 0.08258 0.08344 0.08558 Eigenvalues --- 0.09071 0.09291 0.09375 0.09516 0.09617 Eigenvalues --- 0.10533 0.11063 0.13001 0.13551 0.15870 Eigenvalues --- 0.17168 0.17780 0.17886 0.18323 0.18746 Eigenvalues --- 0.18853 0.19526 0.19724 0.19937 0.20184 Eigenvalues --- 0.20625 0.21064 0.21769 0.22098 0.22761 Eigenvalues --- 0.23251 0.24456 0.26574 0.28351 0.29279 Eigenvalues --- 0.29953 0.30201 0.30299 0.30684 0.31177 Eigenvalues --- 0.31614 0.31720 0.31912 0.32373 0.32600 Eigenvalues --- 0.33089 0.33185 0.33336 0.33696 0.33904 Eigenvalues --- 0.34069 0.34215 0.34475 0.35113 0.35160 Eigenvalues --- 0.35551 0.36045 0.36405 0.36872 0.37617 Eigenvalues --- 0.38115 0.38351 0.38382 0.38407 0.38448 Eigenvalues --- 0.38480 0.38508 0.38531 0.38595 0.38623 Eigenvalues --- 0.38677 0.38822 0.39038 0.39276 0.39290 Eigenvalues --- 0.39491 0.39817 0.40171 0.40602 0.40770 Eigenvalues --- 0.40864 0.41172 0.41251 0.41312 0.41611 Eigenvalues --- 0.42978 0.43889 0.45822 0.47260 0.49078 Eigenvalues --- 0.50319 0.51760 0.52432 0.55621 0.56549 Eigenvalues --- 0.61523 0.66353 0.68586 0.76599 0.83506 Eigenvalues --- 1.01508 2.14810 3.48522 24.157091000.00000 RFO step: Lambda=-7.82214293D-06. Quartic linear search produced a step of 0.19480. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57805 0.00012 0.00002 -0.00008 -0.00006 2.57800 r2 2.53660 -0.00002 -0.00002 0.00003 0.00001 2.53661 r3 2.53827 -0.00010 0.00004 0.00001 0.00004 2.53831 r4 2.57821 -0.00016 -0.00003 0.00003 0.00000 2.57821 r5 2.65432 0.00013 -0.00004 0.00018 0.00014 2.65446 r6 2.89376 -0.00017 -0.00006 -0.00025 -0.00031 2.89345 r7 3.66826 0.00000 -0.00008 -0.00024 -0.00031 3.66794 r8 3.59322 0.00000 -0.00001 0.00000 -0.00001 3.59321 r9 3.55903 0.00000 0.00010 -0.00020 -0.00010 3.55894 r10 3.55661 -0.00002 0.00000 -0.00005 -0.00006 3.55655 r11 3.70080 -0.00006 0.00001 0.00014 0.00015 3.70095 r12 3.55199 -0.00001 -0.00003 0.00000 -0.00003 3.55196 r13 3.57100 0.00000 -0.00006 0.00004 -0.00003 3.57097 r14 3.56564 -0.00005 -0.00001 -0.00014 -0.00015 3.56549 r15 2.82627 0.00000 0.00000 0.00000 0.00001 2.82628 r16 2.01051 0.00021 0.00000 0.00033 0.00033 2.01084 r17 2.01948 -0.00001 0.00000 -0.00002 -0.00002 2.01945 r18 2.02120 0.00001 0.00000 0.00002 0.00003 2.02123 r19 2.00834 -0.00011 0.00004 -0.00012 -0.00007 2.00827 r20 2.08229 0.00002 0.00000 0.00009 0.00008 2.08237 r21 2.05471 -0.00001 0.00000 -0.00002 -0.00002 2.05469 r22 2.05508 0.00000 -0.00003 0.00005 0.00002 2.05509 r23 2.05621 -0.00001 0.00002 -0.00002 0.00000 2.05620 r24 2.05617 0.00000 -0.00004 0.00004 0.00000 2.05617 r25 2.05716 -0.00001 -0.00003 0.00000 -0.00003 2.05713 r26 2.04432 0.00002 0.00009 -0.00004 0.00006 2.04438 r27 2.05607 0.00000 0.00001 0.00001 0.00002 2.05609 r28 2.05530 0.00000 0.00002 0.00003 0.00005 2.05535 r29 2.05681 -0.00001 -0.00003 -0.00006 -0.00009 2.05672 r30 2.05858 0.00000 0.00001 0.00000 0.00000 2.05858 r31 2.05103 0.00001 0.00003 0.00003 0.00006 2.05109 r32 2.04995 -0.00001 -0.00004 -0.00001 -0.00005 2.04991 r33 2.05734 0.00001 0.00001 -0.00005 -0.00005 2.05730 r34 2.05772 0.00000 0.00001 0.00000 0.00001 2.05773 r35 2.05144 0.00005 -0.00001 0.00016 0.00015 2.05159 r36 2.04994 0.00004 -0.00006 0.00000 -0.00006 2.04988 r37 2.05710 -0.00002 0.00001 -0.00004 -0.00003 2.05707 r38 2.05659 -0.00001 0.00001 0.00000 0.00001 2.05660 r39 2.03927 0.00001 0.00003 0.00006 0.00008 2.03935 r40 2.03957 -0.00001 -0.00002 -0.00005 -0.00007 2.03950 r41 2.03637 0.00000 -0.00001 0.00000 -0.00001 2.03636 a1 2.11967 0.00041 0.00002 -0.00022 -0.00020 2.11947 a2 2.08079 0.00016 0.00002 0.00002 0.00004 2.08083 a3 2.12136 -0.00007 -0.00003 0.00018 0.00015 2.12151 a4 2.11930 0.00081 -0.00004 0.00014 0.00010 2.11940 a5 2.13042 -0.00147 0.00026 -0.00210 -0.00185 2.12857 a6 2.04843 0.00004 -0.00017 0.00021 0.00004 2.04847 a7 1.93696 -0.00002 -0.00045 -0.00065 -0.00110 1.93586 a8 1.91277 -0.00002 -0.00012 0.00023 0.00011 1.91287 a9 1.91498 0.00012 0.00028 0.00055 0.00083 1.91581 a10 1.96327 -0.00065 -0.00002 -0.00138 -0.00141 1.96187 a11 1.98574 0.00001 0.00023 0.00045 0.00068 1.98642 a12 1.90989 -0.00023 -0.00045 -0.00107 -0.00152 1.90836 a13 1.91206 0.00026 0.00035 0.00081 0.00116 1.91322 a14 2.11359 0.00016 0.00007 0.00027 0.00033 2.11392 a15 2.05190 0.00013 -0.00001 0.00024 0.00023 2.05213 a16 2.12225 -0.00002 -0.00003 0.00009 0.00006 2.12232 a17 2.03759 -0.00002 -0.00001 -0.00008 -0.00009 2.03749 a18 2.05204 -0.00009 0.00003 -0.00016 -0.00012 2.05192 a19 1.81448 -0.00005 0.00007 -0.00004 0.00003 1.81451 a20 1.89186 0.00001 0.00007 0.00018 0.00025 1.89211 a21 1.98906 0.00004 0.00020 0.00000 0.00020 1.98926 a22 1.97095 0.00000 -0.00016 0.00001 -0.00015 1.97081 a23 1.88859 0.00003 0.00025 -0.00003 0.00021 1.88880 a24 1.96063 0.00000 0.00045 -0.00048 -0.00003 1.96060 a25 1.99058 -0.00003 -0.00067 0.00040 -0.00027 1.99030 a26 1.92842 -0.00001 -0.00010 -0.00023 -0.00033 1.92809 a27 1.95197 -0.00002 -0.00015 -0.00018 -0.00033 1.95164 a28 1.96127 0.00001 0.00027 0.00042 0.00069 1.96196 a29 1.86935 0.00003 0.00005 0.00023 0.00028 1.86963 a30 1.98316 0.00001 -0.00021 -0.00002 -0.00023 1.98294 a31 1.97808 -0.00004 0.00018 -0.00023 -0.00006 1.97802 a32 1.89861 0.00005 0.00033 0.00090 0.00122 1.89983 a33 1.92663 -0.00002 -0.00050 -0.00003 -0.00054 1.92609 a34 2.03131 -0.00012 0.00016 -0.00127 -0.00111 2.03020 a35 2.00618 0.00014 0.00026 0.00135 0.00161 2.00779 a36 1.93197 -0.00012 -0.00008 -0.00101 -0.00109 1.93088 a37 1.90509 -0.00007 -0.00015 -0.00044 -0.00059 1.90450 a38 1.90221 0.00001 0.00004 0.00011 0.00014 1.90235 a39 1.90291 -0.00002 -0.00002 -0.00012 -0.00014 1.90277 a40 1.89874 0.00002 -0.00002 0.00002 0.00000 1.89874 d1 -0.00135 -0.00025 0.00001 -0.00028 -0.00028 -0.00163 d2 0.00524 -0.00011 0.00004 0.00025 0.00029 0.00554 d3 -0.01718 -0.00012 -0.00008 -0.00043 -0.00052 -0.01770 d4 3.11884 0.00011 0.00013 0.00055 0.00067 3.11951 d6 5.40184 -0.00006 -0.00147 -0.00230 -0.00377 5.39808 d7 3.38871 -0.00007 -0.00173 -0.00200 -0.00372 3.38499 d8 1.24439 -0.00004 -0.00143 -0.00217 -0.00360 1.24079 d10 3.46010 0.00019 0.00107 0.00309 0.00415 3.46425 d11 1.40417 -0.00016 0.00103 0.00178 0.00281 1.40699 d12 5.53820 0.00016 0.00105 0.00260 0.00365 5.54185 d13 3.14803 0.00000 -0.00065 -0.00132 -0.00197 3.14606 d14 3.14769 -0.00011 -0.00007 -0.00033 -0.00040 3.14729 d15 3.12884 0.00002 -0.00003 -0.00019 -0.00023 3.12861 d16 3.15047 0.00000 0.00004 0.00035 0.00039 3.15086 d17 3.14894 0.00005 0.00006 0.00034 0.00040 3.14934 d18 7.65743 0.00005 -0.00012 0.00043 0.00032 7.65774 d19 3.76938 -0.00004 0.00003 0.00280 0.00284 3.77222 d20 1.71013 -0.00002 -0.00015 0.00278 0.00264 1.71277 d21 5.83004 0.00005 0.00001 0.00319 0.00320 5.83324 d22 2.77884 0.00000 -0.00538 0.00792 0.00254 2.78138 d23 0.72443 -0.00001 -0.00585 0.00827 0.00241 0.72684 d24 4.85636 0.00003 -0.00562 0.00826 0.00265 4.85901 d25 3.14930 -0.00002 0.00034 0.00075 0.00109 3.15039 d26 1.06597 0.00001 0.00054 0.00113 0.00166 1.06763 d27 5.23958 -0.00001 0.00045 0.00090 0.00134 5.24092 d28 3.13050 -0.00001 0.00096 -0.00296 -0.00201 3.12849 d29 1.07363 -0.00002 0.00106 -0.00315 -0.00210 1.07154 d30 5.18725 0.00000 0.00112 -0.00297 -0.00185 5.18541 d31 3.08946 -0.00009 0.00655 0.00022 0.00677 3.09623 d32 1.04922 -0.00003 0.00664 -0.00035 0.00629 1.05551 d33 5.19558 0.00010 0.00722 0.00076 0.00798 5.20356 d34 1.14737 -0.00001 -0.00399 -0.00408 -0.00807 1.13930 d35 -0.98359 0.00006 -0.00406 -0.00408 -0.00815 -0.99173 d36 3.24928 -0.00012 -0.00387 -0.00358 -0.00744 3.24184 d37 -2.12562 0.00003 0.00820 0.01526 0.02346 -2.10216 d38 2.04835 -0.00001 0.00818 0.01514 0.02331 2.07166 d39 -0.03978 0.00001 0.00840 0.01564 0.02404 -0.01574 d5 9.60751 -0.00026 -0.00034 -0.00046 -0.00079 9.60671 d9 5.75959 -0.01698 0.00000 0.00000 0.00000 5.75959 Item Value Threshold Converged? Maximum Force 0.001467 0.002500 YES RMS Force 0.000188 0.001667 YES Maximum Displacement 0.024040 0.010000 NO RMS Displacement 0.004258 0.006667 YES Predicted change in Energy=-4.244043D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.364217( 1) 3 3 N 2 1.342317( 2) 1 121.437( 42) 4 4 C 3 1.343218( 3) 2 119.223( 43) 1 -0.093( 82) 0 5 5 C 4 1.364332( 4) 3 121.554( 44) 2 0.317( 83) 0 6 6 C 1 1.404677( 5) 2 121.433( 45) 3 -1.014( 84) 0 7 7 C 6 1.531146( 6) 1 121.958( 46) 2 178.735( 85) 0 8 8 Si 7 1.940993( 7) 6 117.369( 47) 1 550.424( 86) 0 9 9 C 8 1.901445( 8) 7 110.916( 48) 6 309.287( 87) 0 10 10 C 8 1.883308( 9) 7 109.600( 49) 6 193.945( 88) 0 11 11 C 8 1.882045( 10) 7 109.768( 50) 6 71.092( 89) 0 12 12 Si 7 1.958460( 11) 6 112.407( 51) 1 330.000( 90) 0 13 13 C 12 1.879616( 12) 7 113.813( 52) 6 198.487( 91) 0 14 14 C 12 1.889676( 13) 7 109.341( 53) 6 80.614( 92) 0 15 15 C 12 1.886775( 14) 7 109.619( 54) 6 317.525( 93) 0 16 16 C 3 1.495601( 15) 2 121.119( 55) 1 180.256( 94) 0 17 17 H 1 1.064091( 16) 2 117.578( 56) 3 180.327( 95) 0 18 18 H 2 1.068648( 17) 1 121.600( 57) 6 179.256( 96) 0 19 19 H 4 1.069589( 18) 3 116.740( 58) 2 180.531( 97) 0 20 20 H 5 1.062730( 19) 4 117.566( 59) 3 180.444( 98) 0 21 21 H 7 1.101944( 20) 6 103.964( 60) 1 438.756( 99) 0 22 22 H 9 1.087295( 21) 8 108.410( 61) 7 216.132(100) 0 23 23 H 9 1.087508( 22) 8 113.976( 62) 7 98.134(101) 0 24 24 H 9 1.088095( 23) 8 112.919( 63) 7 334.220(102) 0 25 25 H 10 1.088076( 24) 8 108.220( 64) 7 159.362(103) 0 26 26 H 10 1.088588( 25) 8 112.334( 65) 7 41.645(104) 0 27 27 H 10 1.081838( 26) 8 114.036( 66) 7 278.401(105) 0 28 28 H 11 1.088039( 27) 8 110.472( 67) 7 180.504(106) 0 29 29 H 11 1.087643( 28) 8 111.821( 68) 7 61.171(107) 0 30 30 H 11 1.088367( 29) 8 112.412( 69) 7 300.283(108) 0 31 31 H 13 1.089355( 30) 12 107.122( 70) 7 179.249(109) 0 32 32 H 13 1.085389( 31) 12 113.614( 71) 7 61.395(110) 0 33 33 H 13 1.084766( 32) 12 113.332( 72) 7 297.102(111) 0 34 34 H 14 1.088674( 33) 12 108.853( 73) 7 177.401(112) 0 35 35 H 14 1.088906( 34) 12 110.357( 74) 7 60.476(113) 0 36 36 H 14 1.085655( 35) 12 116.322( 75) 7 298.142(114) 0 37 37 H 15 1.084750( 36) 12 115.038( 76) 7 65.277(115) 0 38 38 H 15 1.088554( 37) 12 110.631( 77) 7 -56.822(116) 0 39 39 H 15 1.088307( 38) 12 109.120( 78) 7 185.744(117) 0 40 40 H 16 1.079175( 39) 3 108.997( 79) 2 -120.445(118) 0 41 41 H 16 1.079257( 40) 3 109.021( 80) 2 118.697(119) 0 42 42 H 16 1.077596( 41) 3 108.790( 81) 2 -0.902(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.364217 3 7 0 1.145285 0.000000 2.064314 4 6 0 2.316198 -0.001905 1.406142 5 6 0 2.368897 0.002599 0.042835 6 6 0 1.198357 0.021208 -0.732537 7 6 0 1.213069 -0.007215 -2.263348 8 14 0 2.925227 -0.285671 -3.134229 9 6 0 4.234546 0.915438 -2.457092 10 6 0 2.779897 0.138118 -4.963471 11 6 0 3.487675 -2.063437 -2.878698 12 14 0 -0.320604 -0.971888 -3.006865 13 6 0 -0.085095 -1.511156 -4.791993 14 6 0 -1.831265 0.163344 -3.012197 15 6 0 -0.623458 -2.544917 -2.009981 16 6 0 1.136990 -0.005718 3.559881 17 1 0 -0.943172 0.005377 -0.492633 18 1 0 -0.910189 -0.004292 1.924170 19 1 0 3.203737 -0.010685 2.002981 20 1 0 3.329214 -0.006553 -0.412251 21 1 0 0.976585 1.029946 -2.550840 22 1 0 4.887248 1.208988 -3.275638 23 1 0 4.879278 0.482895 -1.695579 24 1 0 3.803201 1.830322 -2.055994 25 1 0 3.778782 0.334586 -5.347580 26 1 0 2.193418 1.039218 -5.134014 27 1 0 2.357436 -0.654050 -5.567101 28 1 0 4.451565 -2.229828 -3.355204 29 1 0 2.787731 -2.774996 -3.310820 30 1 0 3.599878 -2.315923 -1.825985 31 1 0 -0.988180 -2.043629 -5.087972 32 1 0 0.745784 -2.195016 -4.933578 33 1 0 0.034421 -0.680632 -5.479498 34 1 0 -2.666518 -0.364704 -3.469067 35 1 0 -1.641694 1.043266 -3.624991 36 1 0 -2.172641 0.514930 -2.043437 37 1 0 -0.925573 -2.384980 -0.980501 38 1 0 0.268658 -3.168545 -1.997064 39 1 0 -1.409706 -3.124921 -2.489380 40 1 0 1.650029 0.873828 3.917384 41 1 0 1.627060 -0.900925 3.910924 42 1 0 0.115005 0.006657 3.901358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364217 0.000000 3 N 2.360735 1.342317 0.000000 4 C 2.709615 2.316579 1.343218 0.000000 5 C 2.369286 2.712514 2.362967 1.364332 0.000000 6 C 1.404677 2.415136 2.797435 2.413307 1.404177 7 C 2.567944 3.825025 4.328199 3.831720 2.579635 8 Si 4.296737 5.373506 5.502240 4.589815 3.238261 9 C 4.980633 5.776834 5.551997 4.409779 3.250162 10 C 5.690602 6.912781 7.216703 6.388004 5.024976 11 C 4.970769 5.867194 5.846189 4.897154 3.749069 12 Si 3.176255 4.489289 5.367519 5.231465 4.181353 13 C 5.025339 6.339539 7.127859 6.816225 5.629307 14 C 3.528958 4.746916 5.887062 6.062217 5.196193 15 C 3.302321 4.272062 5.119076 5.174783 4.433743 16 C 3.737048 2.472594 1.495601 2.455431 3.726564 17 H 1.064091 2.082665 3.301464 3.772121 3.355076 18 H 2.128589 1.068648 2.060250 3.267711 3.780460 19 H 3.778357 3.266813 2.059394 1.069589 2.130565 20 H 3.354648 3.773533 3.301964 2.081531 1.062730 21 H 2.919125 4.164394 4.731691 4.303137 3.117872 22 H 6.006384 6.846539 6.631669 5.476826 4.337018 23 H 5.188018 5.779523 5.320967 4.052786 3.091080 24 H 4.694841 5.432519 5.233693 4.189823 3.130956 25 H 6.556505 7.709693 7.872956 6.918463 5.581627 26 H 5.678834 6.936718 7.348094 6.623643 5.282531 27 H 6.080946 7.350405 7.754714 7.003792 5.648248 28 H 6.003828 6.860138 6.728655 5.673961 4.568140 29 H 5.141360 6.109666 6.268198 5.492004 4.374638 30 H 4.653691 5.338540 5.150044 4.177218 3.222320 31 H 5.571389 6.839858 7.738429 7.567104 6.463915 32 H 5.451099 6.710924 7.344943 6.889701 5.677032 33 H 5.521716 6.877563 7.655481 7.285548 6.034297 34 H 4.390644 5.532085 6.729128 6.980454 6.150103 35 H 4.113894 5.354975 6.420580 6.486107 5.533604 36 H 3.026740 4.074018 5.305413 5.684751 5.024001 37 H 2.739744 3.470233 4.387195 4.678054 4.195388 38 H 3.755013 4.627101 5.225223 5.079551 4.316057 39 H 4.236674 5.157771 6.085165 6.229821 5.520084 40 H 4.339593 3.163042 2.110026 2.741720 4.035832 41 H 4.330625 3.153523 2.110389 2.749015 4.040890 42 H 3.903059 2.539756 2.106242 3.327377 4.468585 6 7 8 9 10 6 C 0.000000 7 C 1.531146 0.000000 8 Si 2.973950 1.940993 0.000000 9 C 3.604467 3.165146 1.901445 0.000000 10 C 4.518379 3.125178 1.883308 3.000361 0.000000 11 C 3.767324 3.127384 1.882045 3.099881 3.113531 12 Si 2.909648 1.958460 3.320020 4.961214 3.830604 13 C 4.524884 3.215760 3.648566 5.477172 3.310239 14 C 3.794161 3.139719 4.779197 6.137414 5.007087 15 C 3.396449 3.142762 4.354456 5.981151 5.244483 16 C 4.292941 5.823727 6.934498 6.829886 8.681438 17 H 2.154982 2.790155 4.693319 5.612136 5.819558 18 H 3.391858 4.695055 6.354288 6.819799 7.815153 19 H 3.391995 4.707902 5.152098 4.670388 6.980920 20 H 2.154973 2.811518 2.765913 2.418898 4.586533 21 H 2.091163 1.101944 2.422478 3.261321 3.141351 22 H 4.635311 4.000434 2.470533 1.087295 2.904561 23 H 3.832726 3.742146 2.545333 1.087508 3.899409 24 H 3.436517 3.182502 2.531967 1.088095 3.516266 25 H 5.296738 4.026437 2.451979 2.983292 1.088076 26 H 4.625959 3.208867 2.507991 3.368596 1.088588 27 H 5.017216 3.555665 2.525264 3.957144 1.081838 28 H 4.746463 4.076765 2.481589 3.278170 3.314840 29 H 4.122185 3.352218 2.499365 4.054803 3.349261 30 H 3.524928 3.349369 2.507703 3.353027 4.066756 31 H 5.292855 4.119585 4.714052 6.553966 4.355907 32 H 4.771291 3.483526 3.410752 5.289553 3.095485 33 H 4.937709 3.490891 3.743400 5.415111 2.911061 34 H 4.751292 4.078327 5.602318 7.091371 5.670054 35 H 4.180524 3.332755 4.781599 5.992539 4.707578 36 H 3.650458 3.432788 5.274376 6.433006 5.761616 37 H 3.219053 3.445758 4.886133 6.300786 5.996714 38 H 3.554982 3.310110 4.081846 5.711288 5.102932 39 H 4.448214 4.080457 5.221954 6.941406 5.858440 40 H 4.748971 6.258484 7.259187 6.878619 8.982620 41 H 4.753508 6.252339 7.190128 7.116866 9.009081 42 H 4.758870 6.261753 7.581707 7.630622 9.257653 11 12 13 14 15 11 C 0.000000 12 Si 3.963697 0.000000 13 C 4.090281 1.879616 0.000000 14 C 5.767798 1.889676 3.003454 0.000000 15 C 4.229409 1.886775 3.016304 3.130161 0.000000 16 C 7.156481 6.795603 8.574009 7.213274 6.369464 17 H 5.441112 2.768393 4.639037 2.676166 2.984721 18 H 6.829994 5.059542 6.932407 5.024361 4.691965 19 H 5.303320 6.200279 7.696721 7.108695 6.097017 20 H 3.215469 4.580947 5.753562 5.780928 4.961819 21 H 3.997759 2.428579 3.550652 2.974537 3.953771 22 H 3.581219 5.652450 5.867087 6.804498 6.786868 23 H 3.133709 5.556495 6.181344 6.845946 6.288608 24 H 3.992212 5.075658 5.811197 5.953180 6.224158 25 H 3.454075 4.898039 4.317983 6.079141 6.229833 26 H 4.048211 3.858706 3.437005 4.633286 5.526336 27 H 3.239031 3.718565 2.702106 4.974021 5.011408 28 H 1.088039 4.947459 4.812705 6.731930 5.259730 29 H 1.087643 3.606291 3.470489 5.482530 3.658050 30 H 1.088367 4.309419 4.798320 6.086968 4.233540 31 H 4.991449 2.434192 1.089355 3.144895 3.139799 32 H 3.428967 2.519017 1.085389 3.986821 3.247256 33 H 4.538863 2.514913 1.084766 3.206346 3.993233 34 H 6.411577 2.466903 3.119011 1.088674 3.325110 35 H 6.043093 2.487609 3.210913 1.088906 4.064495 36 H 6.275732 2.562979 4.002179 1.085655 3.429832 37 H 4.814903 2.543417 3.999681 3.382606 1.084750 38 H 3.515766 2.488420 3.268594 4.067143 1.088554 39 H 5.026197 2.467688 3.108193 3.356149 1.088307 40 H 7.628315 7.432045 9.195219 7.787380 7.210424 41 H 7.135284 7.187088 8.890704 7.811676 6.544055 42 H 7.850436 6.990770 8.827126 7.183994 6.480725 16 17 18 19 20 16 C 0.000000 17 H 4.555224 0.000000 18 H 2.620399 2.417048 0.000000 19 H 2.587548 4.839959 4.114686 0.000000 20 H 4.536924 4.273159 4.840600 2.418493 0.000000 21 H 6.199939 2.995233 4.965408 5.174979 3.344064 22 H 7.890771 6.571727 7.881645 5.673238 3.479080 23 H 6.470187 5.964564 6.845280 4.090282 2.071036 24 H 6.482113 5.320017 6.436114 4.497104 2.510113 25 H 9.297190 6.780541 8.659078 7.381100 4.967491 26 H 8.819963 5.696441 7.780697 7.284212 4.967768 27 H 9.231014 6.089260 8.198701 7.644363 5.285460 28 H 7.984452 6.503356 7.846859 5.932269 3.855333 29 H 7.589491 5.439880 6.982588 6.004245 4.044649 30 H 6.356919 5.273098 6.304602 4.486873 2.721230 31 H 9.135359 5.031659 7.303089 8.484495 6.682211 32 H 8.779801 5.236057 7.387166 7.676503 5.648529 33 H 9.131349 5.127876 7.494266 8.153582 6.081697 34 H 8.000103 3.459196 5.683449 8.032966 6.739525 35 H 7.774564 3.372953 5.694354 7.500872 6.011135 36 H 6.528545 2.043583 4.195865 6.749460 5.762215 37 H 5.525406 2.439699 3.755666 5.620466 4.907447 38 H 6.452683 3.715593 5.174771 5.881083 4.677268 39 H 7.266955 3.742114 5.428376 7.152875 6.041195 40 H 1.079175 5.189138 3.361355 2.619410 4.726570 41 H 1.079257 5.178686 3.344962 2.630339 4.731497 42 H 1.077596 4.519613 2.227199 3.625521 5.379456 21 22 23 24 25 21 H 0.000000 22 H 3.981291 0.000000 23 H 4.032586 1.738925 0.000000 24 H 2.979133 1.746065 1.761647 0.000000 25 H 4.019651 2.507234 3.817093 3.615572 0.000000 26 H 2.855444 3.277057 4.398428 3.562506 1.747997 27 H 3.720272 3.888659 4.758258 4.537644 1.745226 28 H 4.832041 3.467219 3.208763 4.311977 3.316387 29 H 4.281986 4.503481 4.194929 4.880033 3.847086 30 H 4.312994 4.022911 3.080138 4.157594 4.411217 31 H 4.443445 6.955914 7.233168 6.867148 5.333594 32 H 4.016353 5.611394 5.894202 5.816497 3.971065 33 H 3.520055 5.654874 6.256555 5.677057 3.881792 34 H 4.007541 7.718374 7.797610 6.976545 6.749793 35 H 2.830081 6.540382 6.823468 5.720847 5.731587 36 H 3.231149 7.200144 7.060566 6.118914 6.809502 37 H 4.212586 7.209240 6.514011 6.425477 6.971253 38 H 4.293618 6.490680 5.889120 6.122511 5.984886 39 H 4.791771 7.684569 7.293680 7.205321 6.859876 40 H 6.505061 7.895029 6.487390 6.421236 9.521656 41 H 6.775380 8.168674 6.627575 6.913712 9.585212 42 H 6.589409 8.702252 7.365515 7.240069 9.953576 26 27 28 29 30 26 H 0.000000 27 H 1.755455 0.000000 28 H 4.353166 3.429423 0.000000 29 H 4.269130 3.126399 1.751434 0.000000 30 H 4.917128 4.278017 1.752510 1.753587 0.000000 31 H 4.430422 3.654264 5.712091 4.236823 5.636043 32 H 3.549097 2.318049 4.028063 2.671941 4.221091 33 H 2.781818 2.324819 5.140408 4.082921 5.360487 34 H 5.325601 5.452117 7.359263 5.965181 6.765699 35 H 4.121317 4.758751 6.921975 5.856418 6.480328 36 H 5.374851 5.856989 7.289344 6.085652 6.432961 37 H 6.221327 5.900099 5.880212 4.401264 4.604272 38 H 5.590208 4.840542 4.496937 2.868199 3.442857 39 H 6.108735 5.456091 5.992106 4.291350 5.117665 40 H 9.069202 9.632772 8.388791 8.176504 6.852934 41 H 9.268000 9.509330 7.908250 7.550688 6.229474 42 H 9.328662 9.752782 8.744445 8.179033 7.095152 31 32 33 34 35 31 H 0.000000 32 H 1.747394 0.000000 33 H 1.748362 1.759950 0.000000 34 H 2.873405 4.139883 3.381821 0.000000 35 H 3.477976 4.230711 3.036508 1.748415 0.000000 36 H 4.149502 4.920765 4.255233 1.746451 1.749959 37 H 4.122106 4.296084 4.905850 3.647652 4.388511 38 H 3.521191 3.130259 4.286248 4.317821 4.902952 39 H 2.845972 3.388947 4.123210 3.187187 4.326339 40 H 9.826908 9.411428 9.660638 8.644431 8.231134 41 H 9.440624 8.982011 9.527069 8.554917 8.441247 42 H 9.285943 9.126957 9.406345 7.886568 7.797851 36 37 38 39 40 36 H 0.000000 37 H 3.330839 0.000000 38 H 4.419285 1.753158 0.000000 39 H 3.745590 1.748889 1.749623 0.000000 40 H 7.090346 6.422058 7.295866 8.148533 0.000000 41 H 7.203943 5.713527 6.472378 7.425092 1.774914 42 H 6.390012 5.534914 6.700516 7.278259 1.763106 41 42 41 H 0.000000 42 H 1.763550 0.000000 Interatomic angles: C1-C2-N3=121.4369 C2-N3-C4=119.2227 N3-C4-C5=121.5536 C2-C1-C6=121.4328 C1-C6-C7=121.9583 C6-C7-Si8=117.369 C7-Si8-C9=110.9165 C7-Si8-C10=109.5996 C9-Si8-C10=104.8854 C7-Si8-C11=109.7678 C9-Si8-C11=110.0321 C10-Si8-C11=111.5611 C6-C7-Si12=112.4068 Si8-C7-Si12=116.7293 C7-Si12-C13=113.8133 C7-Si12-C14=109.3412 C13-Si12-C14=105.655 C7-Si12-C15=109.6195 C13-Si12-C15=106.422 C14-Si12-C15=111.9643 C2-N3-C16=121.1188 C4-N3-C16=119.6576 C2-C1-H17=117.5784 C6-C1-H17=120.975 C1-C2-H18=121.5998 N3-C2-H18=116.9628 N3-C4-H19=116.7398 C5-C4-H19=121.7063 C4-C5-H20=117.5664 C6-C7-H21=103.9635 Si8-C7-H21=101.9627 Si12-C7-H21=101.3325 Si8-C9-H22=108.4097 Si8-C9-H23=113.9761 H22-C9-H23=106.1797 Si8-C9-H24=112.9188 H22-C9-H24=106.7668 H23-C9-H24=108.1387 Si8-C10-H25=108.2203 Si8-C10-H26=112.3342 H25-C10-H26=106.8471 Si8-C10-H27=114.036 H25-C10-H27=107.0819 H26-C10-H27=107.9587 Si8-C11-H28=110.4716 Si8-C11-H29=111.821 H28-C11-H29=107.2214 Si8-C11-H30=112.4122 H28-C11-H30=107.2652 H29-C11-H30=107.3892 Si12-C13-H31=107.122 Si12-C13-H32=113.6139 H31-C13-H32=106.93 Si12-C13-H33=113.3325 H31-C13-H33=107.06 H32-C13-H33=108.3834 Si12-C14-H34=108.8525 Si12-C14-H35=110.3571 H34-C14-H35=106.819 Si12-C14-H36=116.3216 H34-C14-H36=106.8761 H35-C14-H36=107.1705 Si12-C15-H37=115.0377 Si12-C15-H38=110.6313 H37-C15-H38=107.5452 Si12-C15-H39=109.1198 H37-C15-H39=107.1829 H38-C15-H39=106.9768 N3-C16-H40=108.9967 N3-C16-H41=109.0207 H40-C16-H41=110.6346 N3-C16-H42=108.7898 H40-C16-H42=109.6656 H41-C16-H42=109.7004 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.694799 -1.106052 -0.465381 2 6 0 -3.047575 -1.070582 -0.292677 3 7 0 -3.684840 0.071015 0.011399 4 6 0 -2.973725 1.202069 0.150200 5 6 0 -1.619768 1.219183 -0.016862 6 6 0 -0.911335 0.054444 -0.353343 7 6 0 0.610761 0.023593 -0.516687 8 14 0 1.592707 1.626687 -0.033649 9 6 0 0.843093 3.160202 -0.871447 10 6 0 3.348829 1.518296 -0.705313 11 6 0 1.579353 1.842214 1.835967 12 14 0 1.386836 -1.686120 0.040225 13 6 0 3.233033 -1.605515 0.383760 14 6 0 1.181575 -2.949134 -1.350293 15 6 0 0.570889 -2.260601 1.641512 16 6 0 -5.167595 0.100660 0.204740 17 1 0 -1.253847 -2.042968 -0.710410 18 1 0 -3.647588 -1.949643 -0.388831 19 1 0 -3.520370 2.086469 0.401269 20 1 0 -1.119646 2.147548 0.115091 21 1 0 0.760362 -0.015845 -1.607715 22 1 0 1.652220 3.835754 -1.138192 23 1 0 0.171628 3.729001 -0.232481 24 1 0 0.314774 2.923951 -1.792867 25 1 0 3.755960 2.525988 -0.757384 26 1 0 3.381285 1.112356 -1.714859 27 1 0 4.020880 0.935458 -0.089667 28 1 0 2.119650 2.743206 2.119024 29 1 0 2.057919 1.007200 2.342617 30 1 0 0.571167 1.930955 2.236253 31 1 0 3.545131 -2.601714 0.695010 32 1 0 3.496328 -0.926071 1.188186 33 1 0 3.821647 -1.346005 -0.489684 34 1 0 1.656060 -3.882127 -1.050961 35 1 0 1.693696 -2.609439 -2.249212 36 1 0 0.162022 -3.190999 -1.634299 37 1 0 -0.484061 -2.499334 1.559236 38 1 0 0.676840 -1.505458 2.418354 39 1 0 1.076349 -3.156130 1.997813 40 1 0 -5.601500 0.782796 -0.510128 41 1 0 -5.384535 0.417864 1.213261 42 1 0 -5.558513 -0.890526 0.043665 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5539663 0.3067885 0.2282084 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1419.6677416230 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65740959 A.U. after 9 cycles Convg = 0.8093D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000252064 0.007786337 -0.000165808 2 6 -0.000012937 0.000021908 -0.000011790 3 7 0.000012893 -0.000039226 -0.000003049 4 6 -0.000000105 -0.000001852 0.000005480 5 6 0.000029188 0.000057867 -0.000018557 6 6 0.001868997 -0.013599992 0.000302747 7 6 -0.004241991 0.010130026 -0.000287789 8 14 0.000045584 0.000035104 0.000076229 9 6 -0.000052534 -0.000000834 0.000029998 10 6 -0.000007823 -0.000016628 0.000001574 11 6 -0.000009574 -0.000006266 -0.000011938 12 14 0.002703122 -0.004293720 0.000112760 13 6 -0.000019724 -0.000008282 0.000019428 14 6 -0.000014066 -0.000019186 -0.000031957 15 6 -0.000016358 -0.000021174 -0.000003072 16 6 0.000013717 0.000007179 0.000000083 17 1 0.000022813 -0.000020540 0.000042009 18 1 0.000004633 -0.000002736 0.000004642 19 1 -0.000000306 -0.000000012 0.000002700 20 1 0.000047072 -0.000002338 -0.000046905 21 1 -0.000062134 -0.000031343 0.000021035 22 1 0.000005151 0.000008300 0.000002169 23 1 -0.000041095 -0.000029412 0.000043066 24 1 -0.000000367 0.000001372 -0.000000634 25 1 0.000004025 -0.000001363 -0.000001064 26 1 -0.000004465 0.000003414 0.000001011 27 1 -0.000003976 -0.000003379 -0.000002193 28 1 -0.000003101 -0.000000905 -0.000008458 29 1 -0.000002302 -0.000004536 0.000005291 30 1 -0.000000571 0.000003186 0.000008237 31 1 0.000005909 -0.000003446 -0.000008742 32 1 0.000008177 0.000003791 0.000001998 33 1 0.000002773 0.000009922 0.000000556 34 1 -0.000006209 0.000019063 -0.000018103 35 1 -0.000001173 0.000013644 0.000013706 36 1 -0.000018720 0.000016890 -0.000060423 37 1 -0.000003530 -0.000046135 -0.000006645 38 1 0.000018401 -0.000003349 0.000000002 39 1 -0.000006268 0.000030429 -0.000007462 40 1 -0.000006235 0.000005292 -0.000000619 41 1 -0.000001592 0.000004930 -0.000006275 42 1 -0.000003234 -0.000002002 0.000006764 ------------------------------------------------------------------- Cartesian Forces: Max 0.013599992 RMS 0.001772281 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000068( 1) 3 N 2 0.000046( 2) 1 -0.000153( 42) 4 C 3 0.000094( 3) 2 0.000118( 43) 1 0.000240( 82) 0 5 C 4 0.000069( 4) 3 0.000145( 44) 2 0.000123( 83) 0 6 C 1 -0.000093( 5) 2 -0.000434( 45) 3 0.000242( 84) 0 7 C 6 -0.000013( 6) 1 0.000443( 46) 2 0.000133( 85) 0 8 Si 7 -0.000125( 7) 6 -0.000679( 47) 1 0.000051( 86) 0 9 C 8 -0.000048( 8) 7 -0.000396( 48) 6 0.000210( 87) 0 10 C 8 -0.000002( 9) 7 -0.000031( 49) 6 -0.000066( 88) 0 11 C 8 0.000002( 10) 7 -0.000041( 50) 6 0.000031( 89) 0 12 Si 7 0.000037( 11) 6 0.000721( 51) 1 -0.017266( 90) 0 13 C 12 -0.000014( 12) 7 -0.000033( 52) 6 -0.000007( 91) 0 14 C 12 0.000051( 13) 7 0.000144( 53) 6 0.000357( 92) 0 15 C 12 0.000026( 14) 7 0.000179( 54) 6 -0.000173( 93) 0 16 C 3 0.000000( 15) 2 0.000020( 55) 1 -0.000023( 94) 0 17 H 1 -0.000040( 16) 2 -0.000054( 56) 3 -0.000036( 95) 0 18 H 2 -0.000002( 17) 1 0.000013( 57) 6 0.000005( 96) 0 19 H 4 0.000001( 18) 3 -0.000005( 58) 2 0.000000( 97) 0 20 H 5 0.000063( 19) 4 0.000045( 59) 3 0.000004( 98) 0 21 H 7 -0.000022( 20) 6 -0.000034( 60) 1 -0.000136( 99) 0 22 H 9 0.000004( 21) 8 0.000018( 61) 7 0.000006( 100) 0 23 H 9 0.000017( 22) 8 -0.000087( 62) 7 -0.000090( 101) 0 24 H 9 0.000001( 23) 8 0.000000( 63) 7 -0.000002( 102) 0 25 H 10 0.000004( 24) 8 -0.000002( 64) 7 0.000004( 103) 0 26 H 10 0.000005( 25) 8 -0.000004( 65) 7 -0.000003( 104) 0 27 H 10 0.000005( 26) 8 -0.000001( 66) 7 0.000004( 105) 0 28 H 11 0.000001( 27) 8 -0.000004( 67) 7 -0.000017( 106) 0 29 H 11 0.000002( 28) 8 0.000008( 68) 7 -0.000011( 107) 0 30 H 11 0.000007( 29) 8 -0.000011( 69) 7 0.000000( 108) 0 31 H 13 -0.000001( 30) 12 0.000022( 70) 7 -0.000005( 109) 0 32 H 13 0.000004( 31) 12 -0.000008( 71) 7 -0.000014( 110) 0 33 H 13 0.000008( 32) 12 -0.000013( 72) 7 0.000005( 111) 0 34 H 14 0.000003( 33) 12 0.000034( 73) 7 -0.000041( 112) 0 35 H 14 0.000003( 34) 12 0.000018( 74) 7 -0.000033( 113) 0 36 H 14 -0.000043( 35) 12 0.000101( 75) 7 0.000013( 114) 0 37 H 15 -0.000012( 36) 12 0.000092( 76) 7 0.000009( 115) 0 38 H 15 0.000017( 37) 12 -0.000014( 77) 7 0.000008( 116) 0 39 H 15 -0.000008( 38) 12 -0.000056( 78) 7 -0.000029( 117) 0 40 H 16 0.000001( 39) 3 -0.000002( 79) 2 0.000016( 118) 0 41 H 16 -0.000007( 40) 3 -0.000009( 80) 2 0.000002( 119) 0 42 H 16 0.000005( 41) 3 0.000011( 81) 2 0.000004( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.017266222 RMS 0.001581800 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 24 out of a maximum of 130 on scan point 18 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 13 12 14 15 16 17 18 20 19 21 22 23 24 Trust test= 7.89D-01 RLast= 4.66D-02 DXMaxT set to 1.40D-01 Eigenvalues --- 0.00014 0.00139 0.00226 0.00444 0.00641 Eigenvalues --- 0.00866 0.01326 0.02438 0.03631 0.04164 Eigenvalues --- 0.04858 0.07344 0.07737 0.07794 0.07865 Eigenvalues --- 0.08074 0.08247 0.08258 0.08344 0.08558 Eigenvalues --- 0.09071 0.09292 0.09375 0.09517 0.09617 Eigenvalues --- 0.10532 0.11064 0.12999 0.13554 0.15870 Eigenvalues --- 0.17168 0.17780 0.17886 0.18323 0.18746 Eigenvalues --- 0.18853 0.19527 0.19724 0.19937 0.20184 Eigenvalues --- 0.20626 0.21066 0.21769 0.22100 0.22761 Eigenvalues --- 0.23251 0.24456 0.26574 0.28352 0.29282 Eigenvalues --- 0.29953 0.30201 0.30299 0.30684 0.31177 Eigenvalues --- 0.31615 0.31720 0.31912 0.32373 0.32600 Eigenvalues --- 0.33089 0.33185 0.33336 0.33696 0.33904 Eigenvalues --- 0.34068 0.34216 0.34475 0.35113 0.35160 Eigenvalues --- 0.35551 0.36046 0.36405 0.36876 0.37617 Eigenvalues --- 0.38115 0.38351 0.38382 0.38407 0.38448 Eigenvalues --- 0.38480 0.38508 0.38531 0.38595 0.38623 Eigenvalues --- 0.38677 0.38822 0.39038 0.39276 0.39290 Eigenvalues --- 0.39491 0.39817 0.40171 0.40603 0.40773 Eigenvalues --- 0.40868 0.41172 0.41251 0.41312 0.41611 Eigenvalues --- 0.42978 0.43889 0.45828 0.47260 0.49079 Eigenvalues --- 0.50319 0.51761 0.52450 0.55626 0.56552 Eigenvalues --- 0.61525 0.66442 0.68600 0.76605 0.83501 Eigenvalues --- 1.01564 2.14817 3.48533 24.157091000.00000 RFO step: Lambda=-1.80016315D-05. Quartic linear search produced a step of -0.17577. Maximum step size ( 0.140) exceeded in Quadratic search. -- Step size scaled by 0.452 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57800 -0.00007 0.00001 0.00022 0.00023 2.57823 r2 2.53661 0.00005 0.00000 -0.00006 -0.00006 2.53655 r3 2.53831 0.00009 -0.00001 0.00021 0.00021 2.53852 r4 2.57821 0.00007 0.00000 -0.00022 -0.00022 2.57800 r5 2.65446 -0.00009 -0.00002 -0.00029 -0.00032 2.65414 r6 2.89345 -0.00001 0.00005 -0.00023 -0.00017 2.89327 r7 3.66794 -0.00013 0.00005 -0.00053 -0.00047 3.66747 r8 3.59321 -0.00005 0.00000 -0.00033 -0.00033 3.59288 r9 3.55894 0.00000 0.00002 0.00031 0.00033 3.55927 r10 3.55655 0.00000 0.00001 0.00000 0.00001 3.55656 r11 3.70095 0.00004 -0.00003 -0.00055 -0.00058 3.70038 r12 3.55196 -0.00001 0.00001 -0.00008 -0.00008 3.55188 r13 3.57097 0.00005 0.00000 0.00028 0.00028 3.57125 r14 3.56549 0.00003 0.00003 -0.00030 -0.00027 3.56522 r15 2.82628 0.00000 0.00000 0.00002 0.00002 2.82629 r16 2.01084 -0.00004 -0.00006 -0.00010 -0.00015 2.01069 r17 2.01945 0.00000 0.00000 -0.00002 -0.00002 2.01944 r18 2.02123 0.00000 0.00000 0.00002 0.00001 2.02124 r19 2.00827 0.00006 0.00001 0.00038 0.00039 2.00866 r20 2.08237 -0.00002 -0.00001 -0.00007 -0.00009 2.08228 r21 2.05469 0.00000 0.00000 0.00004 0.00004 2.05473 r22 2.05509 0.00002 0.00000 -0.00034 -0.00034 2.05475 r23 2.05620 0.00000 0.00000 0.00017 0.00017 2.05637 r24 2.05617 0.00000 0.00000 -0.00010 -0.00010 2.05606 r25 2.05713 0.00001 0.00001 -0.00013 -0.00012 2.05701 r26 2.04438 0.00001 -0.00001 0.00038 0.00037 2.04474 r27 2.05609 0.00000 0.00000 0.00004 0.00004 2.05613 r28 2.05535 0.00000 -0.00001 0.00008 0.00007 2.05542 r29 2.05672 0.00001 0.00002 -0.00014 -0.00012 2.05659 r30 2.05858 0.00000 0.00000 0.00000 0.00000 2.05858 r31 2.05109 0.00000 -0.00001 0.00014 0.00013 2.05122 r32 2.04991 0.00001 0.00001 -0.00006 -0.00005 2.04986 r33 2.05730 0.00000 0.00001 -0.00006 -0.00005 2.05724 r34 2.05773 0.00000 0.00000 0.00008 0.00007 2.05781 r35 2.05159 -0.00004 -0.00003 0.00000 -0.00003 2.05156 r36 2.04988 -0.00001 0.00001 -0.00035 -0.00034 2.04954 r37 2.05707 0.00002 0.00001 0.00014 0.00015 2.05722 r38 2.05660 -0.00001 0.00000 0.00006 0.00006 2.05666 r39 2.03935 0.00000 -0.00001 0.00020 0.00018 2.03953 r40 2.03950 -0.00001 0.00001 -0.00020 -0.00019 2.03931 r41 2.03636 0.00001 0.00000 0.00000 0.00000 2.03636 a1 2.11947 -0.00015 0.00003 0.00022 0.00026 2.11973 a2 2.08083 0.00012 -0.00001 0.00021 0.00021 2.08103 a3 2.12151 0.00014 -0.00003 -0.00032 -0.00034 2.12117 a4 2.11940 -0.00043 -0.00002 -0.00055 -0.00057 2.11884 a5 2.12857 0.00044 0.00032 0.00252 0.00285 2.13142 a6 2.04847 -0.00068 -0.00001 -0.00234 -0.00235 2.04613 a7 1.93586 -0.00040 0.00019 -0.00325 -0.00306 1.93280 a8 1.91287 -0.00003 -0.00002 -0.00009 -0.00011 1.91277 a9 1.91581 -0.00004 -0.00015 0.00157 0.00142 1.91723 a10 1.96187 0.00072 0.00025 0.00251 0.00276 1.96462 a11 1.98642 -0.00003 -0.00012 -0.00045 -0.00057 1.98585 a12 1.90836 0.00014 0.00027 -0.00266 -0.00239 1.90597 a13 1.91322 0.00018 -0.00020 0.00308 0.00288 1.91610 a14 2.11392 0.00002 -0.00006 0.00031 0.00025 2.11418 a15 2.05213 -0.00005 -0.00004 -0.00025 -0.00029 2.05184 a16 2.12232 0.00001 -0.00001 -0.00009 -0.00010 2.12221 a17 2.03749 0.00000 0.00002 -0.00007 -0.00005 2.03744 a18 2.05192 0.00004 0.00002 0.00047 0.00050 2.05242 a19 1.81451 -0.00003 0.00000 -0.00024 -0.00024 1.81426 a20 1.89211 0.00002 -0.00004 0.00033 0.00029 1.89239 a21 1.98926 -0.00009 -0.00004 0.00198 0.00194 1.99120 a22 1.97081 0.00000 0.00003 -0.00168 -0.00166 1.96915 a23 1.88880 0.00000 -0.00004 0.00093 0.00089 1.88970 a24 1.96060 0.00000 0.00001 0.00164 0.00165 1.96225 a25 1.99030 0.00000 0.00005 -0.00249 -0.00244 1.98786 a26 1.92809 0.00000 0.00006 -0.00043 -0.00037 1.92772 a27 1.95164 0.00001 0.00006 -0.00083 -0.00077 1.95087 a28 1.96196 -0.00001 -0.00012 0.00144 0.00132 1.96328 a29 1.86963 0.00002 -0.00005 0.00055 0.00050 1.87013 a30 1.98294 -0.00001 0.00004 -0.00087 -0.00083 1.98211 a31 1.97802 -0.00001 0.00001 0.00047 0.00048 1.97850 a32 1.89983 0.00003 -0.00022 0.00155 0.00134 1.90117 a33 1.92609 0.00002 0.00009 -0.00097 -0.00088 1.92522 a34 2.03020 0.00010 0.00020 -0.00006 0.00014 2.03033 a35 2.00779 0.00009 -0.00028 0.00265 0.00236 2.01015 a36 1.93088 -0.00001 0.00019 -0.00167 -0.00148 1.92940 a37 1.90450 -0.00006 0.00010 -0.00098 -0.00088 1.90362 a38 1.90235 0.00000 -0.00003 0.00026 0.00024 1.90259 a39 1.90277 -0.00001 0.00002 -0.00030 -0.00027 1.90250 a40 1.89874 0.00001 0.00000 0.00004 0.00004 1.89878 d1 -0.00163 0.00024 0.00005 0.00023 0.00028 -0.00134 d2 0.00554 0.00012 -0.00005 0.00034 0.00029 0.00583 d3 -0.01770 0.00024 0.00009 -0.00063 -0.00054 -0.01823 d4 3.11951 0.00013 -0.00012 0.00097 0.00085 3.12036 d6 5.39808 0.00021 0.00066 -0.00495 -0.00429 5.39379 d7 3.38499 -0.00007 0.00065 -0.00554 -0.00488 3.38011 d8 1.24079 0.00003 0.00063 -0.00442 -0.00378 1.23701 d10 3.46425 -0.00001 -0.00073 0.00298 0.00225 3.46650 d11 1.40699 0.00036 -0.00049 0.00433 0.00384 1.41082 d12 5.54185 -0.00017 -0.00064 0.00237 0.00173 5.54358 d13 3.14606 -0.00002 0.00035 -0.00574 -0.00539 3.14067 d14 3.14729 -0.00004 0.00007 -0.00080 -0.00073 3.14656 d15 3.12861 0.00000 0.00004 -0.00032 -0.00028 3.12834 d16 3.15086 0.00000 -0.00007 0.00043 0.00036 3.15122 d17 3.14934 0.00000 -0.00007 0.00096 0.00089 3.15023 d18 7.65774 -0.00014 -0.00006 -0.00283 -0.00288 7.65486 d19 3.77222 0.00001 -0.00050 -0.00688 -0.00738 3.76484 d20 1.71277 -0.00009 -0.00046 -0.00873 -0.00920 1.70357 d21 5.83324 0.00000 -0.00056 -0.00768 -0.00825 5.82499 d22 2.78138 0.00000 -0.00045 -0.02046 -0.02091 2.76047 d23 0.72684 0.00000 -0.00042 -0.02219 -0.02262 0.70423 d24 4.85901 0.00000 -0.00047 -0.02124 -0.02171 4.83730 d25 3.15039 -0.00002 -0.00019 0.00508 0.00489 3.15528 d26 1.06763 -0.00001 -0.00029 0.00611 0.00582 1.07345 d27 5.24092 0.00000 -0.00024 0.00589 0.00565 5.24657 d28 3.12849 -0.00001 0.00035 0.00326 0.00361 3.13210 d29 1.07154 -0.00001 0.00037 0.00342 0.00379 1.07533 d30 5.18541 0.00000 0.00032 0.00405 0.00438 5.18978 d31 3.09623 -0.00004 -0.00119 0.00438 0.00319 3.09942 d32 1.05551 -0.00003 -0.00111 0.00416 0.00305 1.05857 d33 5.20356 0.00001 -0.00140 0.00626 0.00486 5.20842 d34 1.13930 0.00001 0.00142 -0.03793 -0.03651 1.10279 d35 -0.99173 0.00001 0.00143 -0.03809 -0.03666 -1.02839 d36 3.24184 -0.00003 0.00131 -0.03633 -0.03503 3.20681 d37 -2.10216 0.00002 -0.00412 0.06665 0.06252 -2.03963 d38 2.07166 0.00000 -0.00410 0.06647 0.06237 2.13403 d39 -0.01574 0.00000 -0.00423 0.06827 0.06404 0.04830 d5 9.60671 0.00005 0.00014 -0.00473 -0.00459 9.60213 d9 5.75959 -0.01727 0.00000 0.00000 0.00000 5.75959 Item Value Threshold Converged? Maximum Force 0.000721 0.002500 YES RMS Force 0.000134 0.001667 YES Maximum Displacement 0.064040 0.010000 NO RMS Displacement 0.012190 0.006667 NO Predicted change in Energy=-7.655519D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.364340( 1) 3 3 N 2 1.342283( 2) 1 121.452( 42) 4 4 C 3 1.343327( 3) 2 119.234( 43) 1 -0.077( 82) 0 5 5 C 4 1.364218( 4) 3 121.534( 44) 2 0.334( 83) 0 6 6 C 1 1.404510( 5) 2 121.400( 45) 3 -1.045( 84) 0 7 7 C 6 1.531055( 6) 1 122.121( 46) 2 178.784( 85) 0 8 8 Si 7 1.940742( 7) 6 117.234( 47) 1 550.161( 86) 0 9 9 C 8 1.901271( 8) 7 110.741( 48) 6 309.041( 87) 0 10 10 C 8 1.883482( 9) 7 109.594( 49) 6 193.666( 88) 0 11 11 C 8 1.882049( 10) 7 109.849( 50) 6 70.875( 89) 0 12 12 Si 7 1.958155( 11) 6 112.565( 51) 1 330.000( 90) 0 13 13 C 12 1.879575( 12) 7 113.781( 52) 6 198.616( 91) 0 14 14 C 12 1.889826( 13) 7 109.204( 53) 6 80.834( 92) 0 15 15 C 12 1.886632( 14) 7 109.784( 54) 6 317.624( 93) 0 16 16 C 3 1.495610( 15) 2 121.133( 55) 1 179.947( 94) 0 17 17 H 1 1.064010( 16) 2 117.562( 56) 3 180.285( 95) 0 18 18 H 2 1.068640( 17) 1 121.594( 57) 6 179.240( 96) 0 19 19 H 4 1.069594( 18) 3 116.737( 58) 2 180.552( 97) 0 20 20 H 5 1.062936( 19) 4 117.595( 59) 3 180.495( 98) 0 21 21 H 7 1.101897( 20) 6 103.950( 60) 1 438.591( 99) 0 22 22 H 9 1.087315( 21) 8 108.426( 61) 7 215.709(100) 0 23 23 H 9 1.087328( 22) 8 114.087( 62) 7 97.607(101) 0 24 24 H 9 1.088184( 23) 8 112.824( 63) 7 333.747(102) 0 25 25 H 10 1.088022( 24) 8 108.272( 64) 7 158.163(103) 0 26 26 H 10 1.088522( 25) 8 112.429( 65) 7 40.349(104) 0 27 27 H 10 1.082031( 26) 8 113.896( 66) 7 277.157(105) 0 28 28 H 11 1.088059( 27) 8 110.450( 67) 7 180.784(106) 0 29 29 H 11 1.087682( 28) 8 111.777( 68) 7 61.504(107) 0 30 30 H 11 1.088303( 29) 8 112.488( 69) 7 300.607(108) 0 31 31 H 13 1.089355( 30) 12 107.151( 70) 7 179.456(109) 0 32 32 H 13 1.085459( 31) 12 113.566( 71) 7 61.612(110) 0 33 33 H 13 1.084738( 32) 12 113.360( 72) 7 297.353(111) 0 34 34 H 14 1.088646( 33) 12 108.929( 73) 7 177.584(112) 0 35 35 H 14 1.088945( 34) 12 110.307( 74) 7 60.651(113) 0 36 36 H 14 1.085639( 35) 12 116.330( 75) 7 298.420(114) 0 37 37 H 15 1.084569( 36) 12 115.173( 76) 7 63.185(115) 0 38 38 H 15 1.088632( 37) 12 110.546( 77) 7 -58.923(116) 0 39 39 H 15 1.088338( 38) 12 109.069( 78) 7 183.737(117) 0 40 40 H 16 1.079273( 39) 3 109.010( 79) 2 -116.862(118) 0 41 41 H 16 1.079157( 40) 3 109.005( 80) 2 122.271(119) 0 42 42 H 16 1.077597( 41) 3 108.792( 81) 2 2.767(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.364340 3 7 0 1.145075 0.000000 2.064714 4 6 0 2.316390 -0.001575 1.407031 5 6 0 2.369250 0.003606 0.043847 6 6 0 1.198617 0.021854 -0.731769 7 6 0 1.218535 -0.005312 -2.262454 8 14 0 2.936659 -0.275194 -3.123670 9 6 0 4.230378 0.939087 -2.440557 10 6 0 2.797260 0.140555 -4.955398 11 6 0 3.511470 -2.048027 -2.861441 12 14 0 -0.310404 -0.968449 -3.016831 13 6 0 -0.062056 -1.506515 -4.800539 14 6 0 -1.817183 0.172081 -3.032689 15 6 0 -0.624691 -2.543342 -2.026723 16 6 0 1.136766 0.001184 3.560301 17 1 0 -0.943247 0.004685 -0.492321 18 1 0 -0.910238 -0.004528 1.924194 19 1 0 3.203624 -0.010711 2.004329 20 1 0 3.329572 -0.006156 -0.411694 21 1 0 0.979866 1.031380 -2.549655 22 1 0 4.891028 1.230643 -3.253448 23 1 0 4.868490 0.518851 -1.666932 24 1 0 3.787111 1.854125 -2.052790 25 1 0 3.793612 0.363538 -5.331369 26 1 0 2.186982 1.023724 -5.135542 27 1 0 2.402788 -0.666080 -5.559155 28 1 0 4.481136 -2.206361 -3.328935 29 1 0 2.821495 -2.765073 -3.300566 30 1 0 3.615627 -2.300326 -1.807923 31 1 0 -0.964486 -2.035182 -5.105210 32 1 0 0.767418 -2.193603 -4.935092 33 1 0 0.067251 -0.676031 -5.486274 34 1 0 -2.652823 -0.353118 -3.492060 35 1 0 -1.620595 1.049453 -3.646996 36 1 0 -2.161245 0.528824 -2.066787 37 1 0 -0.900357 -2.388719 -0.989231 38 1 0 0.254650 -3.184979 -2.040170 39 1 0 -1.432830 -3.102247 -2.494716 40 1 0 1.596317 0.911542 3.913699 41 1 0 1.679171 -0.861521 3.915431 42 1 0 0.115866 -0.047308 3.901808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364340 0.000000 3 N 2.360984 1.342283 0.000000 4 C 2.710240 2.316784 1.343327 0.000000 5 C 2.369659 2.712390 2.362736 1.364218 0.000000 6 C 1.404510 2.414712 2.797082 2.413386 1.404385 7 C 2.569738 3.826027 4.327795 3.830199 2.577451 8 Si 4.296162 5.370468 5.495893 4.581141 3.229992 9 C 4.973360 5.766734 5.540618 4.399106 3.242097 10 C 5.692134 6.912561 7.213283 6.382158 5.019402 11 C 4.971185 5.863621 5.836201 4.882216 3.735580 12 Si 3.183633 4.497655 5.373865 5.235022 4.182486 13 C 5.031760 6.346586 7.131511 6.815847 5.626703 14 C 3.539628 4.760843 5.898145 6.068583 5.198046 15 C 3.311561 4.284639 5.132302 5.186638 4.442735 16 C 3.737376 2.472748 1.495610 2.455217 3.726187 17 H 1.064010 2.082529 3.301446 3.772640 3.355610 18 H 2.128633 1.068640 2.060116 3.267811 3.780319 19 H 3.778975 3.266941 2.059462 1.069594 2.130698 20 H 3.354934 3.773644 3.302221 2.081904 1.062936 21 H 2.919696 4.164521 4.731114 4.302169 3.116563 22 H 6.001797 6.838172 6.620385 5.465089 4.328642 23 H 5.172046 5.758473 5.297000 4.029058 3.072205 24 H 4.689769 5.427409 5.231823 4.192494 3.135385 25 H 6.553407 7.704295 7.864410 6.908077 5.572370 26 H 5.674918 6.933928 7.346923 6.623689 5.282039 27 H 6.092722 7.358793 7.755572 6.998342 5.642982 28 H 6.002535 6.853863 6.714819 5.654785 4.551887 29 H 5.147835 6.112922 6.264363 5.482110 4.365227 30 H 4.651112 5.331745 5.137357 4.160313 3.207898 31 H 5.579908 6.850348 7.745969 7.570271 6.463996 32 H 5.454902 6.714436 7.345189 6.886714 5.673044 33 H 5.528178 6.884218 7.657425 7.282251 6.028545 34 H 4.399618 5.544977 6.739916 6.986970 6.152325 35 H 4.126531 5.370397 6.432257 6.492126 5.534888 36 H 3.036815 4.089409 5.317961 5.691920 5.025537 37 H 2.737736 3.472163 4.383646 4.667761 4.181004 38 H 3.790941 4.669007 5.271340 5.125235 4.356803 39 H 4.230904 5.154537 6.087523 6.236542 5.526884 40 H 4.323907 3.142987 2.110278 2.763271 4.049385 41 H 4.346543 3.173311 2.110125 2.727200 4.026638 42 H 3.903814 2.540553 2.106281 3.326906 4.468130 6 7 8 9 10 6 C 0.000000 7 C 1.531055 0.000000 8 Si 2.971568 1.940742 0.000000 9 C 3.599007 3.161457 1.901271 0.000000 10 C 4.517608 3.124996 1.883482 3.002649 0.000000 11 C 3.764199 3.128741 1.882049 3.101100 3.112016 12 Si 2.911933 1.958155 3.321962 4.958779 3.826945 13 C 4.525493 3.214871 3.649703 5.474986 3.303408 14 C 3.796294 3.136927 4.775703 6.124697 4.999089 15 C 3.403174 3.145576 4.362454 5.989180 5.243109 16 C 4.292566 5.823333 6.927587 6.816186 8.677199 17 H 2.155276 2.794060 4.696382 5.606704 5.824853 18 H 3.391476 4.696775 6.352386 6.809361 7.816353 19 H 3.392248 4.705959 5.141750 4.659759 6.973221 20 H 2.155041 2.807453 2.753466 2.412721 4.577130 21 H 2.090862 1.101897 2.421914 3.253652 3.143898 22 H 4.631839 3.999608 2.470617 1.087315 2.910119 23 H 3.819621 3.735180 2.546481 1.087328 3.904755 24 H 3.435493 3.177900 2.530623 1.088184 3.513013 25 H 5.292170 4.023097 2.452811 2.979734 1.088022 26 H 4.623183 3.201787 2.509349 3.383131 1.088522 27 H 5.022642 3.564731 2.523767 3.955035 1.082031 28 H 4.741850 4.077569 2.481320 3.278100 3.314941 29 H 4.123034 3.356105 2.498811 4.055289 3.343909 30 H 3.520307 3.349588 2.508655 3.357371 4.066229 31 H 5.295035 4.119128 4.716248 6.552348 4.348219 32 H 4.770964 3.483549 3.415721 5.294199 3.093374 33 H 4.936836 3.488314 3.738459 5.405241 2.898550 34 H 4.753251 4.076801 5.602150 7.081943 5.664669 35 H 4.183595 3.330187 4.774633 5.975079 4.696324 36 H 3.650749 3.427317 5.268024 6.415674 5.751661 37 H 3.206687 3.433865 4.872936 6.285307 5.983316 38 H 3.589814 3.329981 4.102926 5.742356 5.101235 39 H 4.448877 4.083466 5.242161 6.957532 5.870638 40 H 4.746587 6.255254 7.261502 6.878634 8.983182 41 H 4.754761 6.253922 7.174538 7.081626 8.996993 42 H 4.758904 6.262249 7.574044 7.624157 9.256093 11 12 13 14 15 11 C 0.000000 12 Si 3.974463 0.000000 13 C 4.101637 1.879575 0.000000 14 C 5.775183 1.889826 3.003905 0.000000 15 C 4.248520 1.886632 3.014237 3.131697 0.000000 16 C 7.146835 6.803908 8.579858 7.226516 6.386876 17 H 5.447096 2.778603 4.649835 2.691701 2.991373 18 H 6.828593 5.069781 6.942435 5.042265 4.704983 19 H 5.284046 6.203040 7.694694 7.114314 6.108977 20 H 3.194305 4.578447 5.745970 5.778449 4.968082 21 H 3.998622 2.425359 3.548660 2.965670 3.953063 22 H 3.578621 5.652158 5.866734 6.794806 6.794924 23 H 3.139620 5.554749 6.183193 6.832552 6.299327 24 H 3.994582 5.068129 5.801733 5.932755 6.229157 25 H 3.463494 4.896348 4.317992 6.066433 6.236349 26 H 4.044930 3.833357 3.401839 4.602241 5.504019 27 H 3.227478 3.730449 2.712431 4.989358 5.016754 28 H 1.088059 4.958698 4.826592 6.738959 5.280037 29 H 1.087682 3.621762 3.485506 5.496905 3.680767 30 H 1.088303 4.318457 4.807415 6.093297 4.252908 31 H 5.006880 2.434557 1.089355 3.145543 3.138594 32 H 3.442534 2.518417 1.085459 3.986948 3.243285 33 H 4.542551 2.515210 1.084738 3.207875 3.991758 34 H 6.424088 2.468076 3.123222 1.088646 3.325298 35 H 6.045624 2.487094 3.208220 1.088945 4.065131 36 H 6.281030 2.563206 4.002824 1.085639 3.435230 37 H 4.804733 2.544872 4.000887 3.402056 1.084569 38 H 3.545987 2.487199 3.246103 4.067854 1.088632 39 H 5.068725 2.466889 3.121251 3.340414 1.088338 40 H 7.637367 7.429818 9.194299 7.775030 7.222030 41 H 7.119768 7.212912 8.911566 7.846604 6.591320 42 H 7.827805 6.992694 8.825631 7.202226 6.475036 16 17 18 19 20 16 C 0.000000 17 H 4.555240 0.000000 18 H 2.620516 2.416758 0.000000 19 H 2.587101 4.840458 4.114646 0.000000 20 H 4.537091 4.273594 4.840699 2.419308 0.000000 21 H 6.198184 2.997514 4.965976 5.173956 3.341927 22 H 7.876118 6.570051 7.873266 5.659727 3.470358 23 H 6.443423 5.951501 6.823768 4.065756 2.054147 24 H 6.478002 5.313359 6.429314 4.503142 2.522535 25 H 9.287191 6.781076 8.654760 7.368895 4.955321 26 H 8.818516 5.691773 7.777528 7.285696 4.967988 27 H 9.231063 6.108902 8.210622 7.633947 5.271697 28 H 7.969921 6.508382 7.842854 5.907337 3.831096 29 H 7.586962 5.452622 6.988889 5.989528 4.026829 30 H 6.345039 5.275151 6.299431 4.466021 2.700833 31 H 9.146209 5.043834 7.317037 8.486293 6.677198 32 H 8.782095 5.243764 7.392995 7.671745 5.640096 33 H 9.134714 5.140433 7.504762 8.147922 6.069830 34 H 8.013882 3.471182 5.700344 8.038999 6.737810 35 H 7.787621 3.391507 5.714337 7.505632 6.007133 36 H 6.543653 2.058442 4.216327 6.756249 5.759741 37 H 5.528087 2.444819 3.764640 5.608831 4.889014 38 H 6.503463 3.742292 5.214251 5.927090 4.712961 39 H 7.273055 3.728579 5.421783 7.162102 6.050227 40 H 1.079273 5.165732 3.328683 2.660766 4.749249 41 H 1.079157 5.201506 3.377055 2.588463 4.709510 42 H 1.077597 4.520264 2.228379 3.624363 5.379210 21 22 23 24 25 21 H 0.000000 22 H 3.978973 0.000000 23 H 4.020359 1.739020 0.000000 24 H 2.967222 1.746122 1.761030 0.000000 25 H 4.012619 2.504785 3.821987 3.601523 0.000000 26 H 2.853770 3.301054 4.413234 3.571181 1.747986 27 H 3.736733 3.886539 4.757431 4.534576 1.745391 28 H 4.832095 3.462183 3.215443 4.312513 3.329686 29 H 4.285852 4.500104 4.200369 4.881225 3.854527 30 H 4.312501 4.022926 3.088252 4.165192 4.420692 31 H 4.440177 6.955695 7.236605 6.857234 5.333339 32 H 4.016959 5.617611 5.903987 5.814663 3.981690 33 H 3.517365 5.647101 6.250361 5.659317 3.871753 34 H 4.000174 7.711999 7.788554 6.958173 6.741897 35 H 2.822566 6.526021 6.805176 5.694934 5.711500 36 H 3.217500 7.185769 7.041105 6.094224 6.793022 37 H 4.203241 7.194901 6.495601 6.411337 6.961496 38 H 4.308503 6.516577 5.928337 6.153943 5.995684 39 H 4.786543 7.703298 7.314658 7.211707 6.882875 40 H 6.493790 7.894614 6.481108 6.425498 9.518387 41 H 6.772698 8.129330 6.575709 6.887511 9.564253 42 H 6.597835 8.696724 7.342944 7.249187 9.947168 26 27 28 29 30 26 H 0.000000 27 H 1.755408 0.000000 28 H 4.354356 3.415535 0.000000 29 H 4.257315 3.111642 1.751391 0.000000 30 H 4.915626 4.267726 1.752545 1.753459 0.000000 31 H 4.391990 3.663201 5.730555 4.257128 5.649765 32 H 3.522291 2.323191 4.046183 2.686538 4.231178 33 H 2.739606 2.336695 5.145717 4.089900 5.362795 34 H 5.293434 5.470834 7.372550 5.985178 6.776533 35 H 4.088285 4.773575 6.923338 5.865389 6.482378 36 H 5.345023 5.869824 7.293524 6.099154 6.437651 37 H 6.194217 5.895969 5.870940 4.397283 4.590444 38 H 5.570316 4.831419 4.525682 2.890262 3.483205 39 H 6.091030 5.480663 6.039332 4.343083 5.157682 40 H 9.069191 9.637128 8.396383 8.189272 6.865177 41 H 9.259164 9.504188 7.882921 7.549770 6.211022 42 H 9.333291 9.753087 8.717840 8.159710 7.065793 31 32 33 34 35 31 H 0.000000 32 H 1.747435 0.000000 33 H 1.748422 1.759847 0.000000 34 H 2.877859 4.143401 3.388210 0.000000 35 H 3.474455 4.228381 3.034644 1.748344 0.000000 36 H 4.151912 4.920960 4.255675 1.746675 1.749406 37 H 4.131632 4.288282 4.908458 3.671370 4.404938 38 H 3.493251 3.102633 4.266799 4.310547 4.901923 39 H 2.858786 3.409129 4.133545 3.168720 4.312728 40 H 9.827595 9.414355 9.654943 8.631327 8.217764 41 H 9.473034 8.996526 9.540689 8.596253 8.469391 42 H 9.286828 9.117121 9.409237 7.901167 7.823211 36 37 38 39 40 36 H 0.000000 37 H 3.356042 0.000000 38 H 4.430529 1.752867 0.000000 39 H 3.728054 1.749038 1.749584 0.000000 40 H 7.073327 6.415904 7.350518 8.145797 0.000000 41 H 7.243534 5.748218 6.549572 7.469631 1.774999 42 H 6.414147 5.516990 6.720962 7.255799 1.763879 41 42 41 H 0.000000 42 H 1.762682 0.000000 Interatomic angles: C1-C2-N3=121.4517 C2-N3-C4=119.2345 N3-C4-C5=121.5339 C2-C1-C6=121.4003 C1-C6-C7=122.1213 C6-C7-Si8=117.2345 C7-Si8-C9=110.741 C7-Si8-C10=109.5935 C9-Si8-C10=104.9992 C7-Si8-C11=109.8492 C9-Si8-C11=110.1039 C10-Si8-C11=111.4711 C6-C7-Si12=112.5646 Si8-C7-Si12=116.8648 C7-Si12-C13=113.7806 C7-Si12-C14=109.2042 C13-Si12-C14=105.6733 C7-Si12-C15=109.7842 C13-Si12-C15=106.3245 C14-Si12-C15=112.0473 C2-N3-C16=121.1333 C4-N3-C16=119.6322 C2-C1-H17=117.5617 C6-C1-H17=121.0244 C1-C2-H18=121.5939 N3-C2-H18=116.9539 N3-C4-H19=116.7368 C5-C4-H19=121.7289 C4-C5-H20=117.5949 C6-C7-H21=103.9496 Si8-C7-H21=101.9421 Si12-C7-H21=101.1408 Si8-C9-H22=108.4262 Si8-C9-H23=114.0873 H22-C9-H23=106.1992 Si8-C9-H24=112.8239 H22-C9-H24=106.7641 H23-C9-H24=108.09 Si8-C10-H25=108.2716 Si8-C10-H26=112.4287 H25-C10-H26=106.8546 Si8-C10-H27=113.8962 H25-C10-H27=107.0866 H26-C10-H27=107.9453 Si8-C11-H28=110.4503 Si8-C11-H29=111.7768 H28-C11-H29=107.2134 Si8-C11-H30=112.4876 H28-C11-H30=107.2714 H29-C11-H30=107.3797 Si12-C13-H31=107.1507 Si12-C13-H32=113.5665 H31-C13-H32=106.9287 Si12-C13-H33=113.3598 H31-C13-H33=107.0675 H32-C13-H33=108.371 Si12-C14-H34=108.9292 Si12-C14-H35=110.3069 H34-C14-H35=106.812 Si12-C14-H36=116.3296 H34-C14-H36=106.8991 H35-C14-H36=107.1197 Si12-C15-H37=115.1731 Si12-C15-H38=110.5464 H37-C15-H38=107.5267 Si12-C15-H39=109.0695 H37-C15-H39=107.2069 H38-C15-H39=106.9656 N3-C16-H40=109.0103 N3-C16-H41=109.005 H40-C16-H41=110.6428 N3-C16-H42=108.7923 H40-C16-H42=109.7295 H41-C16-H42=109.6278 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.693603 -1.114809 -0.462932 2 6 0 -3.046589 -1.080375 -0.290698 3 7 0 -3.684981 0.060300 0.014325 4 6 0 -2.975142 1.192127 0.154405 5 6 0 -1.621326 1.210567 -0.012728 6 6 0 -0.911744 0.046465 -0.349855 7 6 0 0.610414 0.022102 -0.512867 8 14 0 1.580845 1.633067 -0.033767 9 6 0 0.822323 3.154390 -0.885267 10 6 0 3.341007 1.530691 -0.696228 11 6 0 1.560009 1.859871 1.834450 12 14 0 1.398178 -1.683036 0.040579 13 6 0 3.243268 -1.588762 0.386350 14 6 0 1.204253 -2.940150 -1.357097 15 6 0 0.588358 -2.271461 1.639744 16 6 0 -5.168671 0.090126 0.200403 17 1 0 -1.252193 -2.051388 -0.708074 18 1 0 -3.645884 -1.959811 -0.387798 19 1 0 -3.522872 2.075559 0.406538 20 1 0 -1.121319 2.138986 0.120930 21 1 0 0.760121 -0.018321 -1.603798 22 1 0 1.626143 3.838285 -1.146830 23 1 0 0.136450 3.718290 -0.257671 24 1 0 0.307126 2.906773 -1.811227 25 1 0 3.736168 2.541554 -0.772355 26 1 0 3.384599 1.098774 -1.694440 27 1 0 4.016410 0.972275 -0.061568 28 1 0 2.090013 2.768361 2.113046 29 1 0 2.046996 1.033166 2.346754 30 1 0 0.550398 1.939718 2.232837 31 1 0 3.564078 -2.583928 0.691994 32 1 0 3.499164 -0.911821 1.195356 33 1 0 3.830785 -1.318322 -0.484479 34 1 0 1.681336 -3.873047 -1.061725 35 1 0 1.718653 -2.592838 -2.251842 36 1 0 0.187051 -3.184071 -1.647642 37 1 0 -0.472424 -2.485664 1.567998 38 1 0 0.721191 -1.533751 2.429211 39 1 0 1.079353 -3.184136 1.972053 40 1 0 -5.604953 0.726147 -0.554557 41 1 0 -5.391557 0.463860 1.187938 42 1 0 -5.551629 -0.911868 0.097618 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5536821 0.3067541 0.2281822 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1419.5523970344 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65739798 A.U. after 10 cycles Convg = 0.6639D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000206936 0.007727476 -0.000174395 2 6 -0.000007888 -0.000013311 0.000033523 3 7 0.000073034 -0.000000185 0.000021896 4 6 -0.000050311 0.000027328 -0.000039026 5 6 -0.000031555 -0.000149178 0.000128992 6 6 0.002350108 -0.013488737 0.000150325 7 6 -0.004387993 0.010039567 -0.000203302 8 14 -0.000118532 0.000032941 -0.000117695 9 6 0.000046230 0.000139313 -0.000174795 10 6 0.000084693 0.000065108 0.000009529 11 6 -0.000007110 0.000012600 0.000047187 12 14 0.002596373 -0.004259612 0.000149273 13 6 -0.000001648 0.000000432 -0.000009441 14 6 0.000035988 0.000001441 0.000041787 15 6 0.000036817 -0.000009617 -0.000051413 16 6 -0.000088185 0.000002436 -0.000008245 17 1 -0.000155921 -0.000047957 -0.000224955 18 1 -0.000012967 -0.000008977 0.000004753 19 1 -0.000004117 0.000008807 -0.000017455 20 1 -0.000280761 0.000001958 0.000273069 21 1 0.000029212 0.000066076 0.000035682 22 1 0.000027982 -0.000010848 0.000021278 23 1 0.000102910 -0.000052202 -0.000066579 24 1 -0.000004411 -0.000028450 -0.000004690 25 1 -0.000001942 -0.000016324 -0.000019814 26 1 0.000026406 -0.000003134 0.000005613 27 1 -0.000022902 0.000004846 0.000014058 28 1 -0.000006867 -0.000007228 -0.000013328 29 1 -0.000026784 0.000007164 0.000002808 30 1 0.000008679 -0.000002567 0.000008035 31 1 0.000003752 -0.000014527 0.000002713 32 1 0.000001089 0.000013326 0.000002528 33 1 -0.000026866 -0.000020313 0.000007335 34 1 0.000013519 -0.000014947 0.000002397 35 1 0.000023195 -0.000010337 -0.000025226 36 1 0.000015236 -0.000061343 0.000102105 37 1 -0.000045029 0.000043704 0.000075532 38 1 0.000012222 0.000061859 0.000014969 39 1 -0.000000939 -0.000032366 -0.000005111 40 1 0.000009256 -0.000014112 -0.000006891 41 1 0.000011145 0.000011244 -0.000002346 42 1 -0.000018179 -0.000001351 0.000009319 ------------------------------------------------------------------- Cartesian Forces: Max 0.013488737 RMS 0.001765480 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000398( 1) 3 N 2 -0.000136( 2) 1 0.001269( 42) 4 C 3 -0.000489( 3) 2 -0.000226( 43) 1 -0.000578( 82) 0 5 C 4 -0.000414( 4) 3 -0.000509( 44) 2 -0.000324( 83) 0 6 C 1 0.000533( 5) 2 0.002561( 45) 3 -0.000401( 84) 0 7 C 6 0.000022( 6) 1 -0.002996( 46) 2 -0.000104( 85) 0 8 Si 7 0.000204( 7) 6 0.001447( 47) 1 0.000061( 86) 0 9 C 8 0.000067( 8) 7 0.000906( 48) 6 -0.000404( 87) 0 10 C 8 -0.000004( 9) 7 0.000211( 49) 6 0.000252( 88) 0 11 C 8 -0.000013( 10) 7 -0.000199( 50) 6 -0.000069( 89) 0 12 Si 7 -0.000082( 11) 6 -0.001079( 51) 1 -0.017578( 90) 0 13 C 12 0.000000( 12) 7 0.000117( 52) 6 0.000003( 91) 0 14 C 12 -0.000123( 13) 7 -0.000153( 53) 6 -0.000521( 92) 0 15 C 12 -0.000036( 14) 7 -0.000249( 54) 6 0.000230( 93) 0 16 C 3 -0.000008( 15) 2 -0.000215( 55) 1 0.000000( 94) 0 17 H 1 0.000242( 16) 2 0.000256( 56) 3 -0.000087( 95) 0 18 H 2 0.000014( 17) 1 -0.000006( 57) 6 0.000015( 96) 0 19 H 4 -0.000013( 18) 3 0.000025( 58) 2 -0.000016( 97) 0 20 H 5 -0.000371( 19) 4 -0.000254( 59) 3 0.000001( 98) 0 21 H 7 0.000047( 20) 6 -0.000102( 60) 1 0.000088( 99) 0 22 H 9 -0.000002( 21) 8 0.000044( 61) 7 -0.000058( 100) 0 23 H 9 0.000033( 22) 8 -0.000002( 62) 7 0.000242( 101) 0 24 H 9 -0.000024( 23) 8 -0.000030( 63) 7 0.000015( 102) 0 25 H 10 0.000002( 24) 8 0.000033( 64) 7 0.000039( 103) 0 26 H 10 -0.000018( 25) 8 -0.000003( 65) 7 0.000038( 104) 0 27 H 10 -0.000003( 26) 8 -0.000022( 66) 7 0.000047( 105) 0 28 H 11 0.000001( 27) 8 0.000006( 67) 7 -0.000032( 106) 0 29 H 11 0.000011( 28) 8 -0.000041( 68) 7 -0.000030( 107) 0 30 H 11 0.000009( 29) 8 0.000006( 69) 7 -0.000014( 108) 0 31 H 13 0.000003( 30) 12 0.000002( 70) 7 -0.000029( 109) 0 32 H 13 -0.000008( 31) 12 -0.000007( 71) 7 -0.000020( 110) 0 33 H 13 -0.000023( 32) 12 0.000010( 72) 7 -0.000047( 111) 0 34 H 14 -0.000004( 33) 12 -0.000040( 73) 7 0.000007( 112) 0 35 H 14 0.000010( 34) 12 -0.000061( 74) 7 0.000033( 113) 0 36 H 14 0.000066( 35) 12 -0.000181( 75) 7 -0.000088( 114) 0 37 H 15 0.000090( 36) 12 -0.000062( 76) 7 0.000046( 115) 0 38 H 15 -0.000027( 37) 12 -0.000080( 77) 7 0.000086( 116) 0 39 H 15 0.000020( 38) 12 0.000039( 78) 7 0.000035( 117) 0 40 H 16 -0.000010( 39) 3 -0.000008( 79) 2 -0.000028( 118) 0 41 H 16 -0.000004( 40) 3 -0.000002( 80) 2 0.000030( 119) 0 42 H 16 0.000020( 41) 3 0.000006( 81) 2 0.000001( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.017578054 RMS 0.001666798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 25 out of a maximum of 130 on scan point 18 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 13 12 14 15 16 17 18 20 19 21 22 23 25 24 Trust test=-1.52D+00 RLast= 1.34D-01 DXMaxT set to 7.00D-02 Eigenvalues --- 0.00112 0.00162 0.00234 0.00441 0.00641 Eigenvalues --- 0.00864 0.01325 0.02439 0.03631 0.04164 Eigenvalues --- 0.04857 0.07346 0.07737 0.07794 0.07865 Eigenvalues --- 0.08074 0.08248 0.08258 0.08344 0.08559 Eigenvalues --- 0.09071 0.09295 0.09375 0.09520 0.09617 Eigenvalues --- 0.10531 0.11065 0.12998 0.13558 0.15871 Eigenvalues --- 0.17168 0.17780 0.17886 0.18323 0.18746 Eigenvalues --- 0.18853 0.19527 0.19724 0.19938 0.20184 Eigenvalues --- 0.20626 0.21067 0.21770 0.22103 0.22761 Eigenvalues --- 0.23251 0.24455 0.26575 0.28353 0.29285 Eigenvalues --- 0.29954 0.30201 0.30300 0.30684 0.31177 Eigenvalues --- 0.31616 0.31721 0.31912 0.32373 0.32601 Eigenvalues --- 0.33089 0.33185 0.33336 0.33696 0.33904 Eigenvalues --- 0.34068 0.34217 0.34476 0.35113 0.35160 Eigenvalues --- 0.35552 0.36047 0.36405 0.36881 0.37617 Eigenvalues --- 0.38115 0.38351 0.38382 0.38407 0.38448 Eigenvalues --- 0.38480 0.38508 0.38532 0.38595 0.38623 Eigenvalues --- 0.38677 0.38822 0.39039 0.39276 0.39290 Eigenvalues --- 0.39491 0.39818 0.40172 0.40604 0.40775 Eigenvalues --- 0.40872 0.41172 0.41251 0.41312 0.41611 Eigenvalues --- 0.42979 0.43890 0.45832 0.47260 0.49080 Eigenvalues --- 0.50322 0.51762 0.52469 0.55628 0.56554 Eigenvalues --- 0.61527 0.66523 0.68618 0.76604 0.83496 Eigenvalues --- 1.01613 2.14821 3.48547 24.157091000.00000 RFO step: Lambda=-1.23811081D-06. Quartic linear search produced a step of -0.77297. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57823 0.00040 -0.00018 -0.00003 -0.00021 2.57802 r2 2.53655 -0.00014 0.00005 0.00005 0.00010 2.53665 r3 2.53852 -0.00049 -0.00016 -0.00005 -0.00021 2.53831 r4 2.57800 -0.00041 0.00017 0.00004 0.00021 2.57820 r5 2.65414 0.00053 0.00024 0.00007 0.00031 2.65445 r6 2.89327 0.00002 0.00013 0.00005 0.00018 2.89346 r7 3.66747 0.00020 0.00037 -0.00003 0.00033 3.66781 r8 3.59288 0.00007 0.00025 -0.00005 0.00020 3.59308 r9 3.55927 0.00000 -0.00026 -0.00014 -0.00040 3.55887 r10 3.55656 -0.00001 -0.00001 0.00001 0.00001 3.55657 r11 3.70038 -0.00008 0.00044 -0.00007 0.00038 3.70075 r12 3.55188 0.00000 0.00006 0.00002 0.00008 3.55196 r13 3.57125 -0.00012 -0.00022 0.00006 -0.00016 3.57110 r14 3.56522 -0.00004 0.00021 0.00000 0.00021 3.56543 r15 2.82629 -0.00001 -0.00001 0.00000 -0.00001 2.82628 r16 2.01069 0.00024 0.00012 0.00002 0.00013 2.01082 r17 2.01944 0.00001 0.00001 0.00000 0.00002 2.01945 r18 2.02124 -0.00001 -0.00001 -0.00001 -0.00001 2.02123 r19 2.00866 -0.00037 -0.00030 -0.00004 -0.00034 2.00832 r20 2.08228 0.00005 0.00007 0.00001 0.00008 2.08236 r21 2.05473 0.00000 -0.00003 0.00002 -0.00001 2.05472 r22 2.05475 0.00003 0.00026 0.00000 0.00026 2.05502 r23 2.05637 -0.00002 -0.00013 -0.00001 -0.00014 2.05623 r24 2.05606 0.00000 0.00008 0.00005 0.00013 2.05620 r25 2.05701 -0.00002 0.00010 0.00003 0.00013 2.05713 r26 2.04474 0.00000 -0.00028 -0.00009 -0.00037 2.04437 r27 2.05613 0.00000 -0.00003 0.00000 -0.00004 2.05610 r28 2.05542 0.00001 -0.00006 -0.00001 -0.00007 2.05536 r29 2.05659 0.00001 0.00009 0.00002 0.00012 2.05671 r30 2.05858 0.00000 0.00000 -0.00001 -0.00001 2.05858 r31 2.05122 -0.00001 -0.00010 -0.00001 -0.00012 2.05110 r32 2.04986 -0.00002 0.00004 0.00003 0.00007 2.04993 r33 2.05724 0.00000 0.00004 -0.00002 0.00002 2.05726 r34 2.05781 0.00001 -0.00006 0.00001 -0.00004 2.05777 r35 2.05156 0.00007 0.00002 0.00001 0.00003 2.05159 r36 2.04954 0.00009 0.00027 0.00002 0.00028 2.04982 r37 2.05722 -0.00003 -0.00011 0.00002 -0.00009 2.05712 r38 2.05666 0.00002 -0.00005 -0.00001 -0.00005 2.05661 r39 2.03953 -0.00001 -0.00014 0.00000 -0.00014 2.03939 r40 2.03931 0.00000 0.00015 -0.00003 0.00012 2.03943 r41 2.03636 0.00002 0.00000 0.00002 0.00002 2.03639 a1 2.11973 0.00127 -0.00020 -0.00003 -0.00023 2.11950 a2 2.08103 -0.00023 -0.00016 0.00000 -0.00016 2.08088 a3 2.12117 -0.00051 0.00026 0.00003 0.00030 2.12146 a4 2.11884 0.00256 0.00044 0.00001 0.00045 2.11928 a5 2.13142 -0.00300 -0.00220 -0.00033 -0.00253 2.12889 a6 2.04613 0.00145 0.00181 -0.00030 0.00151 2.04764 a7 1.93280 0.00091 0.00237 0.00009 0.00246 1.93526 a8 1.91277 0.00021 0.00008 0.00040 0.00048 1.91325 a9 1.91723 -0.00020 -0.00110 -0.00024 -0.00134 1.91589 a10 1.96462 -0.00108 -0.00213 0.00034 -0.00179 1.96284 a11 1.98585 0.00012 0.00044 -0.00017 0.00027 1.98611 a12 1.90597 -0.00015 0.00185 -0.00010 0.00175 1.90772 a13 1.91610 -0.00025 -0.00222 0.00030 -0.00193 1.91417 a14 2.11418 -0.00021 -0.00020 -0.00011 -0.00030 2.11387 a15 2.05184 0.00026 0.00023 0.00000 0.00023 2.05206 a16 2.12221 -0.00001 0.00008 0.00006 0.00014 2.12235 a17 2.03744 0.00002 0.00004 0.00001 0.00005 2.03749 a18 2.05242 -0.00025 -0.00038 -0.00003 -0.00042 2.05200 a19 1.81426 -0.00010 0.00019 -0.00026 -0.00007 1.81419 a20 1.89239 0.00004 -0.00022 -0.00007 -0.00029 1.89210 a21 1.99120 0.00000 -0.00150 0.00004 -0.00146 1.98974 a22 1.96915 -0.00003 0.00128 -0.00002 0.00126 1.97041 a23 1.88970 0.00003 -0.00069 -0.00027 -0.00096 1.88873 a24 1.96225 0.00000 -0.00127 -0.00040 -0.00167 1.96058 a25 1.98786 -0.00002 0.00189 0.00061 0.00249 1.99036 a26 1.92772 0.00001 0.00029 0.00008 0.00037 1.92809 a27 1.95087 -0.00004 0.00060 0.00001 0.00061 1.95148 a28 1.96328 0.00001 -0.00102 -0.00008 -0.00110 1.96218 a29 1.87013 0.00000 -0.00039 0.00003 -0.00035 1.86978 a30 1.98211 -0.00001 0.00064 0.00015 0.00079 1.98290 a31 1.97850 0.00001 -0.00037 -0.00019 -0.00056 1.97794 a32 1.90117 -0.00004 -0.00103 -0.00003 -0.00106 1.90011 a33 1.92522 -0.00006 0.00068 0.00028 0.00095 1.92617 a34 2.03033 -0.00018 -0.00011 -0.00014 -0.00025 2.03009 a35 2.01015 -0.00006 -0.00183 0.00026 -0.00157 2.00858 a36 1.92940 -0.00008 0.00115 -0.00020 0.00094 1.93034 a37 1.90362 0.00004 0.00068 -0.00010 0.00058 1.90420 a38 1.90259 -0.00001 -0.00018 0.00000 -0.00019 1.90240 a39 1.90250 0.00000 0.00021 -0.00005 0.00017 1.90266 a40 1.89878 0.00001 -0.00003 0.00005 0.00002 1.89880 d1 -0.00134 -0.00058 -0.00022 -0.00004 -0.00026 -0.00160 d2 0.00583 -0.00032 -0.00023 0.00006 -0.00016 0.00567 d3 -0.01823 -0.00040 0.00041 -0.00003 0.00038 -0.01785 d4 3.12036 -0.00010 -0.00066 0.00014 -0.00051 3.11985 d6 5.39379 -0.00040 0.00332 0.00089 0.00421 5.39800 d7 3.38011 0.00025 0.00377 0.00121 0.00499 3.38509 d8 1.23701 -0.00007 0.00292 0.00096 0.00389 1.24089 d10 3.46650 0.00000 -0.00174 0.00005 -0.00169 3.46481 d11 1.41082 -0.00052 -0.00297 0.00040 -0.00257 1.40826 d12 5.54358 0.00023 -0.00134 -0.00006 -0.00140 5.54218 d13 3.14067 0.00000 0.00417 -0.00035 0.00382 3.14448 d14 3.14656 -0.00009 0.00057 -0.00018 0.00039 3.14695 d15 3.12834 0.00002 0.00021 0.00000 0.00021 3.12855 d16 3.15122 -0.00002 -0.00028 0.00007 -0.00020 3.15102 d17 3.15023 0.00000 -0.00069 0.00013 -0.00056 3.14967 d18 7.65486 0.00009 0.00223 -0.00043 0.00180 7.65666 d19 3.76484 -0.00006 0.00570 -0.00056 0.00514 3.76998 d20 1.70357 0.00024 0.00711 -0.00056 0.00655 1.71012 d21 5.82499 0.00002 0.00637 -0.00061 0.00577 5.83076 d22 2.76047 0.00004 0.01616 0.00538 0.02154 2.78201 d23 0.70423 0.00004 0.01748 0.00582 0.02331 0.72753 d24 4.83730 0.00005 0.01678 0.00557 0.02235 4.85965 d25 3.15528 -0.00003 -0.00378 -0.00037 -0.00415 3.15113 d26 1.07345 -0.00003 -0.00450 -0.00043 -0.00493 1.06852 d27 5.24657 -0.00001 -0.00437 -0.00032 -0.00469 5.24188 d28 3.13210 -0.00003 -0.00279 -0.00156 -0.00436 3.12775 d29 1.07533 -0.00002 -0.00293 -0.00169 -0.00462 1.07071 d30 5.18978 -0.00005 -0.00338 -0.00169 -0.00507 5.18471 d31 3.09942 0.00001 -0.00247 -0.00742 -0.00989 3.08954 d32 1.05857 0.00003 -0.00236 -0.00750 -0.00986 1.04871 d33 5.20842 -0.00009 -0.00376 -0.00771 -0.01147 5.19695 d34 1.10279 0.00005 0.02822 -0.00057 0.02766 1.13045 d35 -1.02839 0.00009 0.02834 -0.00058 0.02776 -1.00063 d36 3.20681 0.00004 0.02707 -0.00049 0.02659 3.23340 d37 -2.03963 -0.00003 -0.04833 0.00238 -0.04595 -2.08559 d38 2.13403 0.00003 -0.04821 0.00242 -0.04579 2.08824 d39 0.04830 0.00000 -0.04950 0.00246 -0.04704 0.00126 d5 9.60213 0.00006 0.00355 -0.00065 0.00290 9.60502 d9 5.75959 -0.01758 0.00000 0.00000 0.00000 5.75959 Item Value Threshold Converged? Maximum Force 0.002996 0.002500 NO RMS Force 0.000453 0.001667 YES Maximum Displacement 0.047043 0.010000 NO RMS Displacement 0.009521 0.006667 NO Predicted change in Energy=-1.604443D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.364228( 1) 3 3 N 2 1.342336( 2) 1 121.438( 42) 4 4 C 3 1.343215( 3) 2 119.226( 43) 1 -0.092( 82) 0 5 5 C 4 1.364327( 4) 3 121.551( 44) 2 0.325( 83) 0 6 6 C 1 1.404675( 5) 2 121.426( 45) 3 -1.023( 84) 0 7 7 C 6 1.531153( 6) 1 121.976( 46) 2 178.754( 85) 0 8 8 Si 7 1.940919( 7) 6 117.321( 47) 1 550.327( 86) 0 9 9 C 8 1.901377( 8) 7 110.882( 48) 6 309.282( 87) 0 10 10 C 8 1.883273( 9) 7 109.621( 49) 6 193.951( 88) 0 11 11 C 8 1.882053( 10) 7 109.773( 50) 6 71.098( 89) 0 12 12 Si 7 1.958355( 11) 6 112.462( 51) 1 330.000( 90) 0 13 13 C 12 1.879615( 12) 7 113.796( 52) 6 198.519( 91) 0 14 14 C 12 1.889744( 13) 7 109.305( 53) 6 80.687( 92) 0 15 15 C 12 1.886744( 14) 7 109.674( 54) 6 317.543( 93) 0 16 16 C 3 1.495603( 15) 2 121.116( 55) 1 180.166( 94) 0 17 17 H 1 1.064081( 16) 2 117.575( 56) 3 180.307( 95) 0 18 18 H 2 1.068648( 17) 1 121.602( 57) 6 179.253( 96) 0 19 19 H 4 1.069587( 18) 3 116.740( 58) 2 180.540( 97) 0 20 20 H 5 1.062757( 19) 4 117.571( 59) 3 180.463( 98) 0 21 21 H 7 1.101938( 20) 6 103.946( 60) 1 438.694( 99) 0 22 22 H 9 1.087310( 21) 8 108.410( 61) 7 216.004(100) 0 23 23 H 9 1.087468( 22) 8 114.004( 62) 7 97.982(101) 0 24 24 H 9 1.088111( 23) 8 112.896( 63) 7 334.078(102) 0 25 25 H 10 1.088093( 24) 8 108.216( 64) 7 159.398(103) 0 26 26 H 10 1.088588( 25) 8 112.333( 65) 7 41.685(104) 0 27 27 H 10 1.081836( 26) 8 114.039( 66) 7 278.437(105) 0 28 28 H 11 1.088041( 27) 8 110.471( 67) 7 180.546(106) 0 29 29 H 11 1.087647( 28) 8 111.811( 68) 7 61.222(107) 0 30 30 H 11 1.088365( 29) 8 112.424( 69) 7 300.338(108) 0 31 31 H 13 1.089352( 30) 12 107.130( 70) 7 179.207(109) 0 32 32 H 13 1.085397( 31) 12 113.612( 71) 7 61.347(110) 0 33 33 H 13 1.084774( 32) 12 113.328( 72) 7 297.062(111) 0 34 34 H 14 1.088658( 33) 12 108.868( 73) 7 177.017(112) 0 35 35 H 14 1.088922( 34) 12 110.362( 74) 7 60.087(113) 0 36 36 H 14 1.085657( 35) 12 116.315( 75) 7 297.763(114) 0 37 37 H 15 1.084718( 36) 12 115.083( 76) 7 64.770(115) 0 38 38 H 15 1.088582( 37) 12 110.601( 77) 7 -57.332(116) 0 39 39 H 15 1.088310( 38) 12 109.103( 78) 7 185.260(117) 0 40 40 H 16 1.079199( 39) 3 109.000( 79) 2 -119.495(118) 0 41 41 H 16 1.079220( 40) 3 109.014( 80) 2 119.647(119) 0 42 42 H 16 1.077609( 41) 3 108.793( 81) 2 0.072(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.364228 3 7 0 1.145282 0.000000 2.064368 4 6 0 2.316246 -0.001877 1.406289 5 6 0 2.368992 0.002808 0.042990 6 6 0 1.198441 0.021391 -0.732390 7 6 0 1.213809 -0.006575 -2.263210 8 14 0 2.927432 -0.281995 -3.132006 9 6 0 4.233031 0.921718 -2.452503 10 6 0 2.784359 0.141841 -4.961380 11 6 0 3.492614 -2.058876 -2.876301 12 14 0 -0.318847 -0.970597 -3.009385 13 6 0 -0.080206 -1.509022 -4.794351 14 6 0 -1.828340 0.166285 -3.017277 15 6 0 -0.624684 -2.544512 -2.014871 16 6 0 1.136865 -0.003702 3.559942 17 1 0 -0.943197 0.005050 -0.492567 18 1 0 -0.910169 -0.004372 1.924213 19 1 0 3.203735 -0.010805 2.003197 20 1 0 3.329308 -0.006644 -0.412154 21 1 0 0.976316 1.030499 -2.550165 22 1 0 4.887820 1.215088 -3.269465 23 1 0 4.876002 0.491628 -1.688176 24 1 0 3.798861 1.836515 -2.054222 25 1 0 3.783656 0.339290 -5.343957 26 1 0 2.197317 1.042435 -5.132655 27 1 0 2.363530 -0.650630 -5.565750 28 1 0 4.457715 -2.223276 -3.351049 29 1 0 2.794758 -2.771343 -3.310310 30 1 0 3.603118 -2.311978 -1.823558 31 1 0 -0.982444 -2.041934 -5.092106 32 1 0 0.751364 -2.192272 -4.934872 33 1 0 0.039941 -0.678094 -5.481271 34 1 0 -2.661679 -0.358196 -3.481649 35 1 0 -1.634410 1.049348 -3.624190 36 1 0 -2.174734 0.513083 -2.048570 37 1 0 -0.920316 -2.386463 -0.983254 38 1 0 0.264409 -3.172595 -2.008813 39 1 0 -1.416395 -3.119033 -2.491882 40 1 0 1.635939 0.884332 3.916301 41 1 0 1.640933 -0.890573 3.912208 42 1 0 0.114772 -0.007367 3.901342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364228 0.000000 3 N 2.360781 1.342336 0.000000 4 C 2.709732 2.316629 1.343215 0.000000 5 C 2.369384 2.712527 2.362931 1.364327 0.000000 6 C 1.404675 2.415062 2.797345 2.413292 1.404190 7 C 2.568170 3.825138 4.328125 3.831529 2.579359 8 Si 4.296375 5.372662 5.500716 4.587825 3.236289 9 C 4.978241 5.773694 5.548502 4.406514 3.247540 10 C 5.691052 6.912748 7.215804 6.386470 5.023503 11 C 4.970959 5.866805 5.844582 4.894452 3.746375 12 Si 3.178069 4.491349 5.369237 5.232620 4.181984 13 C 5.026866 6.341267 7.128884 6.816334 5.628860 14 C 3.531917 4.750586 5.890093 6.064141 5.197072 15 C 3.305220 4.275872 5.123232 5.178648 4.436860 16 C 3.737066 2.472577 1.495603 2.455436 3.726544 17 H 1.064081 2.082626 3.301467 3.772223 3.355208 18 H 2.128619 1.068648 2.060228 3.267721 3.780469 19 H 3.778470 3.266851 2.059390 1.069587 2.130585 20 H 3.354729 3.773575 3.301996 2.081599 1.062757 21 H 2.918641 4.163843 4.731214 4.302876 3.117715 22 H 6.004717 6.843854 6.628182 5.473269 4.334337 23 H 5.183342 5.773583 5.314278 4.046185 3.085609 24 H 4.692969 5.430463 5.232308 4.189626 3.131343 25 H 6.556603 7.709145 7.871430 6.916322 5.579757 26 H 5.679702 6.937172 7.347828 6.622878 5.281817 27 H 6.081708 7.350795 7.754105 7.002317 5.646678 28 H 6.003641 6.859155 6.726210 5.670341 4.564834 29 H 5.142875 6.110836 6.268035 5.490466 4.372849 30 H 4.653285 5.337572 5.148025 4.174269 3.219519 31 H 5.573530 6.842437 7.740273 7.567849 6.463923 32 H 5.451933 6.711875 7.345106 6.888905 5.675756 33 H 5.523200 6.879117 7.656255 7.285418 6.033702 34 H 4.397126 5.540339 6.736435 6.985602 6.153134 35 H 4.111834 5.353199 6.417749 6.482166 5.529076 36 H 3.031396 4.079205 5.310558 5.689476 5.027967 37 H 2.740251 3.471722 4.387470 4.676697 4.193010 38 H 3.764386 4.638175 5.237565 5.091798 4.326932 39 H 4.236037 5.157918 6.086868 6.232576 5.522736 40 H 4.335407 3.157755 2.110082 2.747425 4.039430 41 H 4.334876 3.158795 2.110285 2.743257 4.037208 42 H 3.903037 2.539720 2.106296 3.327433 4.468612 6 7 8 9 10 6 C 0.000000 7 C 1.531153 0.000000 8 Si 2.973148 1.940919 0.000000 9 C 3.602515 3.164373 1.901377 0.000000 10 C 4.518186 3.125504 1.883273 3.000220 0.000000 11 C 3.766576 3.127423 1.882053 3.100284 3.113252 12 Si 2.910483 1.958355 3.320774 4.960904 3.831148 13 C 4.525111 3.215353 3.648956 5.476930 3.310435 14 C 3.795142 3.138976 4.778230 6.134318 5.005709 15 C 3.398882 3.143701 4.357121 5.983616 5.245949 16 C 4.292847 5.823661 6.932946 6.825843 8.680343 17 H 2.155086 2.790697 4.693698 5.610255 5.820969 18 H 3.391819 4.695295 6.353708 6.816581 7.815517 19 H 3.392002 4.707659 5.149776 4.667152 6.978862 20 H 2.154979 2.811004 2.763135 2.416939 4.584155 21 H 2.090919 1.101938 2.422402 3.259994 3.142084 22 H 4.633916 4.000421 2.470480 1.087310 2.904993 23 H 3.828722 3.740392 2.545597 1.087468 3.900153 24 H 3.435709 3.181689 2.531618 1.088111 3.514641 25 H 5.296314 4.026752 2.451905 2.983566 1.088093 26 H 4.626296 3.209583 2.507943 3.367776 1.088588 27 H 5.017012 3.555761 2.525270 3.957223 1.081836 28 H 4.745395 4.076774 2.481596 3.278544 3.314674 29 H 4.122289 3.352575 2.499250 4.055017 3.348549 30 H 3.523880 3.349175 2.507871 3.353975 4.066635 31 H 5.293458 4.119329 4.714501 6.553771 4.356004 32 H 4.770853 3.482658 3.410976 5.289716 3.095457 33 H 4.937941 3.490676 3.743467 5.414318 2.911084 34 H 4.754265 4.077700 5.600555 7.087619 5.665595 35 H 4.176630 3.328602 4.777564 5.984647 4.705015 36 H 3.654094 3.434871 5.276181 6.433475 5.763236 37 H 3.217114 3.443348 4.883758 6.297597 5.995200 38 H 3.564157 3.315081 4.087643 5.719284 5.104242 39 H 4.449206 4.081379 5.227559 6.945878 5.863280 40 H 4.748305 6.257657 7.259952 6.878077 8.982393 41 H 4.753922 6.252974 7.186543 7.107244 9.006324 42 H 4.758849 6.261756 7.579872 7.628539 9.257257 11 12 13 14 15 11 C 0.000000 12 Si 3.966018 0.000000 13 C 4.092225 1.879615 0.000000 14 C 5.769209 1.889744 3.003434 0.000000 15 C 4.234388 1.886744 3.015660 3.130819 0.000000 16 C 7.155314 6.797797 8.575632 7.216727 6.374740 17 H 5.442279 2.770573 4.641391 2.680231 2.986491 18 H 6.830111 5.061980 6.934833 5.028965 4.695764 19 H 5.299768 6.201272 7.696466 7.110436 6.100929 20 H 3.210972 4.580813 5.752006 5.780822 4.964225 21 H 3.997794 2.427492 3.549898 2.971726 3.953536 22 H 3.580506 5.652809 5.867482 6.802235 6.789426 23 H 3.135359 5.556092 6.181822 6.842555 6.291457 24 H 3.992953 5.074223 5.809310 5.948322 6.225969 25 H 3.453293 4.898629 4.318305 6.077653 6.231580 26 H 4.048094 3.858971 3.436785 4.631239 5.527247 27 H 3.239001 3.719210 2.702543 4.973312 5.012480 28 H 1.088041 4.949897 4.815185 6.733193 5.264916 29 H 1.087647 3.609401 3.472931 5.485304 3.663631 30 H 1.088365 4.311299 4.799711 6.088307 4.238511 31 H 4.993619 2.434307 1.089352 3.145899 3.138464 32 H 3.430738 2.518996 1.085397 3.986833 3.247151 33 H 4.540197 2.514856 1.084774 3.205419 3.992639 34 H 6.413585 2.467170 3.116341 1.088658 3.328778 35 H 6.042083 2.487743 3.214044 1.088922 4.065130 36 H 6.278451 2.562965 4.001908 1.085657 3.428218 37 H 4.812992 2.543944 4.000019 3.387961 1.084718 38 H 3.523380 2.487997 3.262738 4.067520 1.088582 39 H 5.036872 2.467427 3.111093 3.352469 1.088310 40 H 7.632113 7.431493 9.195040 7.784043 7.214305 41 H 7.132847 7.194136 8.896571 7.821162 6.557347 42 H 7.845696 6.990994 8.826554 7.188403 6.479620 16 17 18 19 20 16 C 0.000000 17 H 4.555168 0.000000 18 H 2.620297 2.417023 0.000000 19 H 2.587559 4.840055 4.114667 0.000000 20 H 4.537000 4.273278 4.840639 2.418617 0.000000 21 H 6.199093 2.994961 4.964861 5.174825 3.344148 22 H 7.886439 6.570854 7.878962 5.669208 3.476465 23 H 6.462913 5.960648 6.839236 4.083521 2.066100 24 H 6.480082 5.317908 6.433644 4.497712 2.512788 25 H 9.295298 6.781655 8.658890 7.378316 4.964753 26 H 8.819308 5.698194 7.781494 7.283033 4.966397 27 H 9.230465 6.091104 8.199652 7.642269 5.282707 28 H 7.982252 6.504322 7.846407 5.927516 3.850176 29 H 7.590047 5.442457 6.984471 6.001765 4.040867 30 H 6.355519 5.273436 6.304013 4.483186 2.716909 31 H 9.138041 5.034625 7.306546 8.484864 6.680985 32 H 8.780679 5.237732 7.388819 7.675267 5.646038 33 H 9.132446 5.130342 7.496519 8.153044 6.080027 34 H 8.008658 3.466950 5.693533 8.037867 6.740720 35 H 7.771784 3.372743 5.693823 7.496603 6.005896 36 H 6.533694 2.048397 4.201177 6.754200 5.765627 37 H 5.527221 2.441440 3.758699 5.618757 4.903977 38 H 6.466382 3.722195 5.185167 5.893452 4.686807 39 H 7.269731 3.739126 5.427639 7.156285 6.044330 40 H 1.079199 5.182972 3.352741 2.630442 4.732533 41 H 1.079220 5.184776 3.353445 2.619287 4.725680 42 H 1.077609 4.519501 2.227005 3.625557 5.379545 21 22 23 24 25 21 H 0.000000 22 H 3.981373 0.000000 23 H 4.030007 1.738968 0.000000 24 H 2.976975 1.746086 1.761518 0.000000 25 H 4.020473 2.507931 3.818529 3.614452 0.000000 26 H 2.856613 3.277208 4.398088 3.559811 1.748009 27 H 3.720794 3.889199 4.759501 4.536176 1.745249 28 H 4.832039 3.466121 3.211046 4.312511 3.315536 29 H 4.282354 4.502690 4.196413 4.880403 3.845735 30 H 4.312795 4.022599 3.082008 4.159509 4.410785 31 H 4.442753 6.956308 7.233746 6.865274 5.333795 32 H 4.015431 5.611948 5.895507 5.815196 3.971266 33 H 3.519584 5.654924 6.256462 5.674275 3.881924 34 H 4.003891 7.714608 7.794574 6.970859 6.745148 35 H 2.823079 6.533972 6.815033 5.710067 5.728632 36 H 3.232404 7.201602 7.059974 6.118443 6.811182 37 H 4.210470 7.206412 6.509810 6.422705 6.969420 38 H 4.297194 6.497456 5.898824 6.130709 5.986787 39 H 4.790311 7.689757 7.299115 7.207488 6.865483 40 H 6.501665 7.894261 6.485552 6.421218 9.521667 41 H 6.774548 8.157972 6.613656 6.905936 9.580209 42 H 6.591007 8.700394 7.359417 7.241627 9.952710 26 27 28 29 30 26 H 0.000000 27 H 1.755468 0.000000 28 H 4.352975 3.429829 0.000000 29 H 4.268815 3.125763 1.751418 0.000000 30 H 4.917162 4.277927 1.752550 1.753537 0.000000 31 H 4.430108 3.654533 5.714849 4.239586 5.637704 32 H 3.548694 2.318135 4.030694 2.673945 4.222215 33 H 2.781371 2.325287 5.142194 4.084579 5.361405 34 H 5.319533 5.448093 7.360798 5.968696 6.768619 35 H 4.117966 4.758477 6.920885 5.857792 6.478617 36 H 5.376488 5.858381 7.292016 6.088948 6.435462 37 H 6.220491 5.898816 5.878461 4.400579 4.601425 38 H 5.591154 4.839258 4.504067 2.873597 3.452818 39 H 6.111498 5.461640 6.003808 4.304012 5.127718 40 H 9.067731 9.633005 8.392498 8.181120 6.858001 41 H 9.265831 9.508491 7.903497 7.552044 6.226522 42 H 9.330176 9.751745 8.738912 8.174950 7.089025 31 32 33 34 35 31 H 0.000000 32 H 1.747403 0.000000 33 H 1.748365 1.759947 0.000000 34 H 2.871998 4.138182 3.376324 0.000000 35 H 3.483656 4.232955 3.039120 1.748365 0.000000 36 H 4.148828 4.920542 4.255246 1.746413 1.749888 37 H 4.123740 4.295057 4.906401 3.658988 4.391955 38 H 3.512796 3.124097 4.281458 4.318805 4.903035 39 H 2.847740 3.395035 4.124990 3.186313 4.324933 40 H 9.827022 9.412292 9.659334 8.645407 8.220792 41 H 9.449096 8.986467 9.531304 8.571174 8.443249 42 H 9.285767 9.124568 9.406854 7.895589 7.798072 36 37 38 39 40 36 H 0.000000 37 H 3.334041 0.000000 38 H 4.419867 1.753097 0.000000 39 H 3.736826 1.748917 1.749665 0.000000 40 H 7.087930 6.421695 7.310726 8.149139 0.000000 41 H 7.215292 5.723917 6.493145 7.438121 1.774916 42 H 6.396418 5.530893 6.706041 7.273255 1.763321 41 42 41 H 0.000000 42 H 1.763331 0.000000 Interatomic angles: C1-C2-N3=121.4385 C2-N3-C4=119.2256 N3-C4-C5=121.551 C2-C1-C6=121.4259 C1-C6-C7=121.9762 C6-C7-Si8=117.3211 C7-Si8-C9=110.882 C7-Si8-C10=109.6212 C9-Si8-C10=104.8825 C7-Si8-C11=109.7727 C9-Si8-C11=110.056 C10-Si8-C11=111.5472 C6-C7-Si12=112.4622 Si8-C7-Si12=116.7801 C7-Si12-C13=113.796 C7-Si12-C14=109.3046 C13-Si12-C14=105.6513 C7-Si12-C15=109.6739 C13-Si12-C15=106.3906 C14-Si12-C15=111.9983 C2-N3-C16=121.1159 C4-N3-C16=119.658 C2-C1-H17=117.5746 C6-C1-H17=120.9859 C1-C2-H18=121.6018 N3-C2-H18=116.9592 N3-C4-H19=116.7398 C5-C4-H19=121.7088 C4-C5-H20=117.5711 C6-C7-H21=103.9456 Si8-C7-H21=101.9623 Si12-C7-H21=101.2675 Si8-C9-H22=108.4096 Si8-C9-H23=114.0036 H22-C9-H23=106.1852 Si8-C9-H24=112.8962 H22-C9-H24=106.7665 H23-C9-H24=108.129 Si8-C10-H25=108.2165 Si8-C10-H26=112.333 H25-C10-H26=106.8469 Si8-C10-H27=114.039 H25-C10-H27=107.0828 H26-C10-H27=107.9599 Si8-C11-H28=110.4714 Si8-C11-H29=111.8115 H28-C11-H29=107.2195 Si8-C11-H30=112.4245 H28-C11-H30=107.2688 H29-C11-H30=107.3846 Si12-C13-H31=107.1304 Si12-C13-H32=113.6119 H31-C13-H32=106.9304 Si12-C13-H33=113.3278 H31-C13-H33=107.06 H32-C13-H33=108.3819 Si12-C14-H34=108.8682 Si12-C14-H35=110.3616 H34-C14-H35=106.8146 Si12-C14-H36=116.3153 H34-C14-H36=106.8737 H35-C14-H36=107.1628 Si12-C15-H37=115.0832 Si12-C15-H38=110.6005 H37-C15-H38=107.5401 Si12-C15-H39=109.1026 H37-C15-H39=107.1875 H38-C15-H39=106.9783 N3-C16-H40=108.9996 N3-C16-H41=109.0145 H40-C16-H41=110.6359 N3-C16-H42=108.7932 H40-C16-H42=109.6826 H41-C16-H42=109.682 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.694432 -1.108006 -0.464643 2 6 0 -3.047276 -1.072961 -0.292300 3 7 0 -3.684960 0.068331 0.012133 4 6 0 -2.974266 1.199559 0.151652 5 6 0 -1.620293 1.217177 -0.015189 6 6 0 -0.911459 0.052759 -0.351991 7 6 0 0.610677 0.023103 -0.515246 8 14 0 1.589723 1.628300 -0.033605 9 6 0 0.837113 3.158928 -0.873838 10 6 0 3.346297 1.522887 -0.704465 11 6 0 1.575649 1.845811 1.835784 12 14 0 1.389641 -1.685617 0.040312 13 6 0 3.235614 -1.601462 0.384191 14 6 0 1.187490 -2.946637 -1.352560 15 6 0 0.575700 -2.264207 1.641105 16 6 0 -5.168030 0.097779 0.203087 17 1 0 -1.253202 -2.044782 -0.709661 18 1 0 -3.647060 -1.952125 -0.388943 19 1 0 -3.521259 2.083627 0.403123 20 1 0 -1.120351 2.145547 0.117620 21 1 0 0.760021 -0.016782 -1.606288 22 1 0 1.644696 3.836862 -1.139274 23 1 0 0.162154 3.726079 -0.237162 24 1 0 0.311776 2.920111 -1.796320 25 1 0 3.751570 2.531340 -0.756638 26 1 0 3.379897 1.116755 -1.713896 27 1 0 4.019174 0.941457 -0.088392 28 1 0 2.113716 2.748427 2.117921 29 1 0 2.056367 1.012507 2.343219 30 1 0 0.567288 1.932324 2.236112 31 1 0 3.549735 -2.597026 0.695427 32 1 0 3.497419 -0.921501 1.188677 33 1 0 3.823809 -1.340684 -0.489169 34 1 0 1.669239 -3.877275 -1.057590 35 1 0 1.693786 -2.601361 -2.252672 36 1 0 0.168453 -3.194479 -1.633254 37 1 0 -0.480740 -2.497121 1.561753 38 1 0 0.688423 -1.513399 2.421228 39 1 0 1.077998 -3.164010 1.991062 40 1 0 -5.602476 0.768050 -0.522629 41 1 0 -5.386847 0.429831 1.206370 42 1 0 -5.556670 -0.896640 0.057034 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5538188 0.3067699 0.2281881 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1419.6069630395 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65741148 A.U. after 10 cycles Convg = 0.7001D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000230980 0.007756243 -0.000164398 2 6 0.000000813 0.000012007 -0.000000614 3 7 -0.000028025 -0.000015864 0.000002287 4 6 -0.000001617 0.000004935 -0.000007759 5 6 0.000013395 -0.000007966 0.000027274 6 6 0.001870895 -0.013590738 0.000252104 7 6 -0.004222746 0.010168203 -0.000228615 8 14 0.000007029 0.000003355 0.000009634 9 6 -0.000015214 0.000026241 -0.000012675 10 6 0.000002889 0.000000894 0.000000947 11 6 -0.000001454 0.000001682 0.000008041 12 14 0.002663383 -0.004307792 0.000095471 13 6 -0.000002092 0.000000540 0.000004603 14 6 0.000004403 -0.000008250 -0.000000038 15 6 0.000003361 -0.000001720 -0.000003039 16 6 0.000012815 0.000003351 -0.000000863 17 1 -0.000021424 -0.000013298 -0.000030299 18 1 0.000001931 -0.000003256 -0.000002069 19 1 0.000001364 0.000002840 0.000002603 20 1 -0.000024608 0.000002447 0.000023017 21 1 -0.000024505 -0.000003544 0.000015492 22 1 0.000004998 0.000002397 0.000009347 23 1 -0.000001612 -0.000026820 0.000009247 24 1 -0.000001441 -0.000003165 0.000001570 25 1 -0.000003734 -0.000001441 -0.000002278 26 1 -0.000004021 0.000001840 -0.000002529 27 1 -0.000005369 -0.000006967 0.000000717 28 1 -0.000003023 -0.000002095 -0.000005278 29 1 -0.000009912 -0.000001263 0.000001185 30 1 0.000004378 0.000002246 0.000002255 31 1 0.000004978 -0.000003810 -0.000003276 32 1 0.000005763 0.000002826 0.000002237 33 1 0.000001508 0.000005444 -0.000001197 34 1 0.000000321 -0.000000338 -0.000001673 35 1 0.000005084 0.000000947 -0.000001696 36 1 -0.000005751 -0.000003664 -0.000004334 37 1 -0.000008680 -0.000011959 0.000007564 38 1 0.000006391 0.000007179 0.000002234 39 1 -0.000002422 0.000008281 -0.000006067 40 1 -0.000003832 0.000003678 0.000000382 41 1 0.000002576 -0.000001136 0.000003369 42 1 0.000004185 -0.000002494 -0.000002885 ------------------------------------------------------------------- Cartesian Forces: Max 0.013590738 RMS 0.001771595 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000045( 1) 3 N 2 0.000004( 2) 1 0.000182( 42) 4 C 3 -0.000032( 3) 2 0.000085( 43) 1 -0.000004( 82) 0 5 C 4 -0.000051( 4) 3 -0.000003( 44) 2 -0.000012( 83) 0 6 C 1 0.000037( 5) 2 0.000271( 45) 3 0.000033( 84) 0 7 C 6 -0.000021( 6) 1 -0.000351( 46) 2 0.000041( 85) 0 8 Si 7 -0.000032( 7) 6 -0.000026( 47) 1 0.000062( 86) 0 9 C 8 -0.000007( 8) 7 -0.000060( 48) 6 0.000067( 87) 0 10 C 8 0.000003( 9) 7 -0.000037( 49) 6 -0.000044( 88) 0 11 C 8 -0.000003( 10) 7 -0.000048( 50) 6 -0.000008( 89) 0 12 Si 7 -0.000006( 11) 6 0.000192( 51) 1 -0.017424( 90) 0 13 C 12 -0.000002( 12) 7 -0.000062( 52) 6 -0.000003( 91) 0 14 C 12 -0.000010( 13) 7 0.000038( 53) 6 0.000023( 92) 0 15 C 12 -0.000001( 14) 7 0.000027( 54) 6 -0.000016( 93) 0 16 C 3 0.000000( 15) 2 0.000037( 55) 1 -0.000003( 94) 0 17 H 1 0.000033( 16) 2 0.000034( 56) 3 -0.000024( 95) 0 18 H 2 -0.000003( 17) 1 -0.000002( 57) 6 0.000006( 96) 0 19 H 4 0.000003( 18) 3 -0.000003( 58) 2 -0.000005( 97) 0 20 H 5 -0.000032( 19) 4 -0.000021( 59) 3 -0.000004( 98) 0 21 H 7 -0.000002( 20) 6 -0.000033( 60) 1 -0.000050( 99) 0 22 H 9 -0.000003( 21) 8 0.000020( 61) 7 -0.000006( 100) 0 23 H 9 0.000016( 22) 8 -0.000048( 62) 7 0.000001( 101) 0 24 H 9 -0.000002( 23) 8 -0.000004( 63) 7 0.000005( 102) 0 25 H 10 -0.000003( 24) 8 0.000007( 64) 7 0.000003( 103) 0 26 H 10 0.000004( 25) 8 0.000004( 65) 7 -0.000005( 104) 0 27 H 10 0.000007( 26) 8 -0.000010( 66) 7 0.000005( 105) 0 28 H 11 0.000000( 27) 8 0.000001( 67) 7 -0.000012( 106) 0 29 H 11 0.000007( 28) 8 -0.000009( 68) 7 -0.000012( 107) 0 30 H 11 0.000002( 29) 8 -0.000003( 69) 7 -0.000009( 108) 0 31 H 13 -0.000001( 30) 12 0.000011( 70) 7 -0.000008( 109) 0 32 H 13 0.000002( 31) 12 -0.000007( 71) 7 -0.000010( 110) 0 33 H 13 0.000005( 32) 12 -0.000005( 72) 7 0.000002( 111) 0 34 H 14 0.000001( 33) 12 -0.000001( 73) 7 -0.000003( 112) 0 35 H 14 0.000003( 34) 12 -0.000010( 74) 7 -0.000002( 113) 0 36 H 14 -0.000003( 35) 12 0.000009( 75) 7 -0.000011( 114) 0 37 H 15 0.000008( 36) 12 0.000027( 76) 7 0.000011( 115) 0 38 H 15 0.000001( 37) 12 -0.000014( 77) 7 0.000014( 116) 0 39 H 15 0.000000( 38) 12 -0.000021( 78) 7 -0.000004( 117) 0 40 H 16 0.000001( 39) 3 0.000000( 79) 2 0.000010( 118) 0 41 H 16 0.000003( 40) 3 0.000005( 80) 2 0.000003( 119) 0 42 H 16 -0.000005( 41) 3 -0.000003( 81) 2 0.000005( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.017423536 RMS 0.001591400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 26 out of a maximum of 130 on scan point 18 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 11 13 12 14 15 16 17 18 20 19 21 22 23 25 24 26 Trust test= 1.18D+00 RLast= 3.52D-02 DXMaxT set to 9.90D-02 Eigenvalues --- 0.00012 0.00156 0.00221 0.00427 0.00639 Eigenvalues --- 0.00864 0.01327 0.02437 0.03631 0.04164 Eigenvalues --- 0.04855 0.07347 0.07737 0.07794 0.07864 Eigenvalues --- 0.08073 0.08248 0.08258 0.08345 0.08563 Eigenvalues --- 0.09070 0.09298 0.09374 0.09522 0.09618 Eigenvalues --- 0.10528 0.11066 0.12994 0.13561 0.15871 Eigenvalues --- 0.17167 0.17780 0.17886 0.18323 0.18746 Eigenvalues --- 0.18854 0.19527 0.19724 0.19938 0.20184 Eigenvalues --- 0.20627 0.21067 0.21771 0.22106 0.22761 Eigenvalues --- 0.23251 0.24455 0.26575 0.28354 0.29288 Eigenvalues --- 0.29955 0.30201 0.30301 0.30684 0.31177 Eigenvalues --- 0.31617 0.31721 0.31912 0.32373 0.32601 Eigenvalues --- 0.33089 0.33185 0.33335 0.33696 0.33903 Eigenvalues --- 0.34065 0.34217 0.34476 0.35113 0.35160 Eigenvalues --- 0.35552 0.36047 0.36405 0.36886 0.37617 Eigenvalues --- 0.38115 0.38351 0.38382 0.38407 0.38448 Eigenvalues --- 0.38480 0.38508 0.38532 0.38595 0.38623 Eigenvalues --- 0.38676 0.38822 0.39039 0.39276 0.39290 Eigenvalues --- 0.39491 0.39818 0.40172 0.40604 0.40777 Eigenvalues --- 0.40875 0.41172 0.41251 0.41312 0.41611 Eigenvalues --- 0.42978 0.43890 0.45835 0.47260 0.49080 Eigenvalues --- 0.50328 0.51763 0.52484 0.55630 0.56555 Eigenvalues --- 0.61529 0.66596 0.68635 0.76594 0.83476 Eigenvalues --- 1.01655 2.14826 3.48559 24.157091000.00000 RFO step: Lambda=-1.02711509D-06. Quartic linear search produced a step of 0.09979. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57802 0.00004 0.00000 -0.00009 -0.00008 2.57793 r2 2.53665 0.00000 0.00000 0.00004 0.00005 2.53669 r3 2.53831 -0.00003 0.00000 -0.00007 -0.00007 2.53824 r4 2.57820 -0.00005 0.00000 0.00006 0.00006 2.57827 r5 2.65445 0.00004 0.00000 0.00020 0.00020 2.65465 r6 2.89346 -0.00002 0.00000 -0.00006 -0.00006 2.89340 r7 3.66781 -0.00003 -0.00001 -0.00017 -0.00018 3.66762 r8 3.59308 -0.00001 -0.00001 0.00004 0.00002 3.59311 r9 3.55887 0.00000 -0.00001 0.00004 0.00004 3.55891 r10 3.55657 0.00000 0.00000 -0.00008 -0.00008 3.55648 r11 3.70075 -0.00001 -0.00002 0.00004 0.00002 3.70077 r12 3.55196 0.00000 0.00000 -0.00003 -0.00003 3.55193 r13 3.57110 -0.00001 0.00001 -0.00001 0.00000 3.57110 r14 3.56543 0.00000 -0.00001 -0.00018 -0.00018 3.56525 r15 2.82628 0.00000 0.00000 0.00000 0.00000 2.82628 r16 2.01082 0.00003 0.00000 0.00018 0.00018 2.01100 r17 2.01945 0.00000 0.00000 -0.00001 -0.00001 2.01944 r18 2.02123 0.00000 0.00000 0.00001 0.00001 2.02123 r19 2.00832 -0.00003 0.00001 -0.00015 -0.00014 2.00818 r20 2.08236 0.00000 0.00000 0.00003 0.00003 2.08239 r21 2.05472 0.00000 0.00000 -0.00003 -0.00003 2.05469 r22 2.05502 0.00002 -0.00001 0.00011 0.00010 2.05511 r23 2.05623 0.00000 0.00000 -0.00004 -0.00004 2.05619 r24 2.05620 0.00000 0.00000 -0.00002 -0.00002 2.05618 r25 2.05713 0.00000 0.00000 0.00000 0.00000 2.05713 r26 2.04437 0.00001 0.00000 0.00005 0.00005 2.04442 r27 2.05610 0.00000 0.00000 0.00001 0.00001 2.05611 r28 2.05536 0.00001 0.00000 0.00001 0.00001 2.05537 r29 2.05671 0.00000 0.00000 -0.00003 -0.00003 2.05668 r30 2.05858 0.00000 0.00000 -0.00002 -0.00002 2.05856 r31 2.05110 0.00000 0.00000 0.00000 0.00000 2.05110 r32 2.04993 0.00001 0.00000 0.00002 0.00002 2.04995 r33 2.05726 0.00000 0.00000 -0.00002 -0.00003 2.05724 r34 2.05777 0.00000 0.00000 0.00000 0.00001 2.05777 r35 2.05159 0.00000 0.00000 0.00009 0.00009 2.05169 r36 2.04982 0.00001 -0.00001 -0.00005 -0.00006 2.04976 r37 2.05712 0.00000 0.00001 -0.00003 -0.00002 2.05710 r38 2.05661 0.00000 0.00000 0.00004 0.00004 2.05665 r39 2.03939 0.00000 0.00000 0.00010 0.00010 2.03949 r40 2.03943 0.00000 -0.00001 -0.00009 -0.00010 2.03933 r41 2.03639 0.00000 0.00000 0.00000 0.00000 2.03638 a1 2.11950 0.00018 0.00000 -0.00015 -0.00014 2.11936 a2 2.08088 0.00009 0.00001 -0.00002 -0.00001 2.08087 a3 2.12146 0.00000 0.00000 0.00014 0.00014 2.12161 a4 2.11928 0.00027 -0.00001 0.00016 0.00015 2.11943 a5 2.12889 -0.00035 0.00003 -0.00157 -0.00154 2.12735 a6 2.04764 -0.00003 -0.00008 0.00073 0.00065 2.04829 a7 1.93526 -0.00006 -0.00006 -0.00055 -0.00061 1.93464 a8 1.91325 -0.00004 0.00004 -0.00020 -0.00017 1.91309 a9 1.91589 -0.00005 0.00001 0.00055 0.00056 1.91646 a10 1.96284 0.00019 0.00010 -0.00029 -0.00019 1.96265 a11 1.98611 -0.00006 -0.00003 0.00010 0.00007 1.98619 a12 1.90772 0.00004 -0.00006 -0.00079 -0.00085 1.90687 a13 1.91417 0.00003 0.00009 0.00081 0.00091 1.91508 a14 2.11387 0.00004 -0.00001 0.00010 0.00009 2.11396 a15 2.05206 0.00003 -0.00001 0.00018 0.00017 2.05224 a16 2.12235 0.00000 0.00000 0.00008 0.00008 2.12244 a17 2.03749 0.00000 0.00000 -0.00001 -0.00001 2.03748 a18 2.05200 -0.00002 0.00001 -0.00015 -0.00014 2.05186 a19 1.81419 -0.00003 -0.00003 -0.00043 -0.00046 1.81373 a20 1.89210 0.00002 0.00000 0.00038 0.00038 1.89249 a21 1.98974 -0.00005 0.00005 -0.00045 -0.00040 1.98934 a22 1.97041 0.00000 -0.00004 0.00007 0.00003 1.97044 a23 1.88873 0.00001 -0.00001 0.00019 0.00018 1.88892 a24 1.96058 0.00000 0.00000 0.00002 0.00002 1.96060 a25 1.99036 -0.00001 0.00001 -0.00018 -0.00017 1.99019 a26 1.92809 0.00000 0.00000 -0.00016 -0.00016 1.92793 a27 1.95148 -0.00001 -0.00002 -0.00013 -0.00014 1.95133 a28 1.96218 0.00000 0.00002 0.00026 0.00028 1.96246 a29 1.86978 0.00001 0.00001 0.00032 0.00033 1.87011 a30 1.98290 -0.00001 0.00000 -0.00014 -0.00015 1.98275 a31 1.97794 -0.00001 -0.00001 -0.00016 -0.00016 1.97778 a32 1.90011 0.00000 0.00003 0.00012 0.00015 1.90026 a33 1.92617 -0.00001 0.00001 0.00043 0.00044 1.92661 a34 2.03009 0.00001 -0.00001 -0.00070 -0.00072 2.02937 a35 2.00858 0.00003 0.00008 0.00124 0.00132 2.00990 a36 1.93034 -0.00001 -0.00005 -0.00146 -0.00152 1.92883 a37 1.90420 -0.00002 -0.00003 0.00008 0.00005 1.90425 a38 1.90240 0.00000 0.00001 0.00013 0.00013 1.90253 a39 1.90266 0.00000 -0.00001 -0.00012 -0.00013 1.90253 a40 1.89880 0.00000 0.00001 0.00000 0.00001 1.89881 d1 -0.00160 0.00000 0.00000 0.00008 0.00008 -0.00152 d2 0.00567 -0.00001 0.00001 -0.00023 -0.00021 0.00546 d3 -0.01785 0.00003 -0.00002 0.00006 0.00004 -0.01781 d4 3.11985 0.00004 0.00003 0.00033 0.00036 3.12021 d6 5.39800 0.00007 -0.00001 -0.00161 -0.00162 5.39638 d7 3.38509 -0.00004 0.00001 -0.00136 -0.00135 3.38374 d8 1.24089 -0.00001 0.00001 -0.00143 -0.00142 1.23947 d10 3.46481 0.00000 0.00006 0.00094 0.00099 3.46580 d11 1.40826 0.00002 0.00013 0.00057 0.00069 1.40895 d12 5.54218 -0.00002 0.00003 0.00113 0.00116 5.54334 d13 3.14448 0.00000 -0.00016 -0.00314 -0.00330 3.14119 d14 3.14695 -0.00002 -0.00003 -0.00021 -0.00024 3.14670 d15 3.12855 0.00001 -0.00001 0.00012 0.00012 3.12867 d16 3.15102 -0.00001 0.00002 -0.00019 -0.00018 3.15084 d17 3.14967 0.00000 0.00003 -0.00003 0.00000 3.14967 d18 7.65666 -0.00005 -0.00011 0.00010 -0.00001 7.65665 d19 3.76998 -0.00001 -0.00022 0.00187 0.00165 3.77163 d20 1.71012 0.00000 -0.00026 0.00204 0.00177 1.71189 d21 5.83076 0.00001 -0.00025 0.00241 0.00216 5.83292 d22 2.78201 0.00000 0.00006 -0.00164 -0.00157 2.78044 d23 0.72753 0.00000 0.00007 -0.00178 -0.00171 0.72582 d24 4.85965 0.00000 0.00006 -0.00154 -0.00148 4.85817 d25 3.15113 -0.00001 0.00007 0.00175 0.00182 3.15295 d26 1.06852 -0.00001 0.00009 0.00203 0.00212 1.07064 d27 5.24188 -0.00001 0.00010 0.00190 0.00200 5.24388 d28 3.12775 -0.00001 -0.00007 -0.00190 -0.00198 3.12577 d29 1.07071 -0.00001 -0.00008 -0.00202 -0.00211 1.06860 d30 5.18471 0.00000 -0.00007 -0.00170 -0.00177 5.18294 d31 3.08954 0.00000 -0.00067 -0.00647 -0.00714 3.08240 d32 1.04871 0.00000 -0.00068 -0.00683 -0.00751 1.04120 d33 5.19695 -0.00001 -0.00066 -0.00690 -0.00756 5.18939 d34 1.13045 0.00001 -0.00088 -0.01839 -0.01927 1.11117 d35 -1.00063 0.00001 -0.00089 -0.01792 -0.01881 -1.01944 d36 3.23340 0.00000 -0.00084 -0.01725 -0.01810 3.21530 d37 -2.08559 0.00001 0.00165 0.03555 0.03721 -2.04838 d38 2.08824 0.00000 0.00165 0.03552 0.03718 2.12542 d39 0.00126 0.00000 0.00170 0.03643 0.03812 0.03938 d5 9.60502 0.00006 -0.00017 -0.00049 -0.00066 9.60436 d9 5.75959 -0.01742 0.00000 0.00000 0.00000 5.75959 Item Value Threshold Converged? Maximum Force 0.000351 0.002500 YES RMS Force 0.000052 0.001667 YES Maximum Displacement 0.038123 0.010000 NO RMS Displacement 0.006776 0.006667 NO Predicted change in Energy=-4.233813D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.364183( 1) 3 3 N 2 1.342360( 2) 1 121.430( 42) 4 4 C 3 1.343180( 3) 2 119.225( 43) 1 -0.087( 82) 0 5 5 C 4 1.364360( 4) 3 121.559( 44) 2 0.313( 83) 0 6 6 C 1 1.404782( 5) 2 121.434( 45) 3 -1.020( 84) 0 7 7 C 6 1.531123( 6) 1 121.888( 46) 2 178.775( 85) 0 8 8 Si 7 1.940822( 7) 6 117.358( 47) 1 550.289( 86) 0 9 9 C 8 1.901390( 8) 7 110.847( 48) 6 309.190( 87) 0 10 10 C 8 1.883293( 9) 7 109.612( 49) 6 193.874( 88) 0 11 11 C 8 1.882010( 10) 7 109.805( 50) 6 71.017( 89) 0 12 12 Si 7 1.958363( 11) 6 112.451( 51) 1 330.000( 90) 0 13 13 C 12 1.879600( 12) 7 113.800( 52) 6 198.576( 91) 0 14 14 C 12 1.889745( 13) 7 109.256( 53) 6 80.727( 92) 0 15 15 C 12 1.886648( 14) 7 109.726( 54) 6 317.610( 93) 0 16 16 C 3 1.495602( 15) 2 121.121( 55) 1 179.977( 94) 0 17 17 H 1 1.064174( 16) 2 117.585( 56) 3 180.293( 95) 0 18 18 H 2 1.068644( 17) 1 121.607( 57) 6 179.259( 96) 0 19 19 H 4 1.069590( 18) 3 116.739( 58) 2 180.530( 97) 0 20 20 H 5 1.062682( 19) 4 117.563( 59) 3 180.463( 98) 0 21 21 H 7 1.101953( 20) 6 103.919( 60) 1 438.694( 99) 0 22 22 H 9 1.087295( 21) 8 108.431( 61) 7 216.099(100) 0 23 23 H 9 1.087520( 22) 8 113.981( 62) 7 98.084(101) 0 24 24 H 9 1.088091( 23) 8 112.898( 63) 7 334.201(102) 0 25 25 H 10 1.088084( 24) 8 108.227( 64) 7 159.308(103) 0 26 26 H 10 1.088588( 25) 8 112.334( 65) 7 41.586(104) 0 27 27 H 10 1.081861( 26) 8 114.029( 66) 7 278.353(105) 0 28 28 H 11 1.088048( 27) 8 110.462( 67) 7 180.651(106) 0 29 29 H 11 1.087654( 28) 8 111.803( 68) 7 61.343(107) 0 30 30 H 11 1.088350( 29) 8 112.441( 69) 7 300.452(108) 0 31 31 H 13 1.089342( 30) 12 107.150( 70) 7 179.093(109) 0 32 32 H 13 1.085398( 31) 12 113.603( 71) 7 61.226(110) 0 33 33 H 13 1.084785( 32) 12 113.318( 72) 7 296.961(111) 0 34 34 H 14 1.088644( 33) 12 108.877( 73) 7 176.609(112) 0 35 35 H 14 1.088926( 34) 12 110.387( 74) 7 59.656(113) 0 36 36 H 14 1.085707( 35) 12 116.274( 75) 7 297.330(114) 0 37 37 H 15 1.084688( 36) 12 115.159( 76) 7 63.666(115) 0 38 38 H 15 1.088571( 37) 12 110.514( 77) 7 -58.410(116) 0 39 39 H 15 1.088332( 38) 12 109.105( 78) 7 184.223(117) 0 40 40 H 16 1.079253( 39) 3 109.007( 79) 2 -117.364(118) 0 41 41 H 16 1.079167( 40) 3 109.007( 80) 2 121.778(119) 0 42 42 H 16 1.077608( 41) 3 108.794( 81) 2 2.256(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.364183 3 7 0 1.145402 0.000000 2.064172 4 6 0 2.316233 -0.001779 1.405928 5 6 0 2.368957 0.002758 0.042594 6 6 0 1.198425 0.021342 -0.732623 7 6 0 1.211199 -0.006228 -2.263445 8 14 0 2.922803 -0.280651 -3.136311 9 6 0 4.228007 0.925720 -2.460743 10 6 0 2.774363 0.141580 -4.965650 11 6 0 3.491331 -2.056478 -2.881010 12 14 0 -0.323095 -0.969735 -3.006938 13 6 0 -0.087362 -1.509462 -4.791880 14 6 0 -1.831117 0.169114 -3.012338 15 6 0 -0.630072 -2.542994 -2.011919 16 6 0 1.137333 0.000521 3.559752 17 1 0 -0.943195 0.004820 -0.492774 18 1 0 -0.910117 -0.004440 1.924243 19 1 0 3.203811 -0.010542 2.002711 20 1 0 3.329264 -0.006604 -0.412395 21 1 0 0.973442 1.031121 -2.549240 22 1 0 4.879747 1.220896 -3.279471 23 1 0 4.874247 0.496413 -1.698661 24 1 0 3.793163 1.839279 -2.060415 25 1 0 3.772170 0.341362 -5.350874 26 1 0 2.184501 1.040471 -5.136180 27 1 0 2.354043 -0.652465 -5.568348 28 1 0 4.456260 -2.219062 -3.356747 29 1 0 2.794353 -2.770078 -3.314583 30 1 0 3.603227 -2.309624 -1.828440 31 1 0 -0.989395 -2.043786 -5.087687 32 1 0 0.744867 -2.191723 -4.933314 33 1 0 0.030597 -0.678887 -5.479621 34 1 0 -2.664036 -0.351585 -3.481662 35 1 0 -1.634839 1.055608 -3.613473 36 1 0 -2.179201 0.510292 -2.042186 37 1 0 -0.906500 -2.386141 -0.974840 38 1 0 0.252694 -3.179848 -2.023229 39 1 0 -1.435448 -3.107647 -2.477757 40 1 0 1.604640 0.906777 3.913462 41 1 0 1.672575 -0.866852 3.914410 42 1 0 0.116102 -0.039307 3.901423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364183 0.000000 3 N 2.360668 1.342360 0.000000 4 C 2.709533 2.316609 1.343180 0.000000 5 C 2.369341 2.712667 2.363022 1.364360 0.000000 6 C 1.404782 2.415217 2.797379 2.413178 1.404085 7 C 2.567143 3.824490 4.328122 3.832155 2.580368 8 Si 4.296276 5.373638 5.502994 4.591038 3.239214 9 C 4.978780 5.776076 5.552861 4.412060 3.251864 10 C 5.689887 6.912591 7.217476 6.389635 5.026543 11 C 4.971791 5.868573 5.846991 4.896987 3.748017 12 Si 3.175917 4.489039 5.367777 5.232244 4.182408 13 C 5.024761 6.339024 7.127667 6.816392 5.629605 14 C 3.529273 4.747160 5.887209 6.062243 5.196240 15 C 3.303275 4.273392 5.121880 5.178819 4.438024 16 C 3.737026 2.472661 1.495602 2.455355 3.726567 17 H 1.064174 2.082770 3.301551 3.772132 3.355141 18 H 2.128625 1.068644 2.060282 3.267720 3.780606 19 H 3.778276 3.266838 2.059353 1.069590 2.130544 20 H 3.354715 3.773629 3.301921 2.081479 1.062682 21 H 2.917092 4.162413 4.730365 4.302711 3.118108 22 H 6.004785 6.845878 6.632529 5.479005 4.338668 23 H 5.185572 5.778038 5.320679 4.053406 3.090654 24 H 4.692158 5.431290 5.235055 4.193608 3.134298 25 H 6.555733 7.709590 7.873966 6.920395 5.583292 26 H 5.677585 6.936090 7.348971 6.625919 5.284938 27 H 6.080602 7.350321 7.755120 7.004666 5.649089 28 H 6.004185 6.860734 6.728475 5.672666 4.566053 29 H 5.144726 6.113313 6.270836 5.493206 4.374954 30 H 4.654117 5.339518 5.150505 4.176559 3.220451 31 H 5.571402 6.839780 7.738444 7.567298 6.464260 32 H 5.449410 6.709467 7.343630 6.888471 5.675657 33 H 5.521601 6.877462 7.655880 7.286521 6.035514 34 H 4.398030 5.541021 6.737337 6.986700 6.154426 35 H 4.104167 5.344536 6.409345 6.474829 5.523196 36 H 3.029825 4.075864 5.308066 5.688641 5.028881 37 H 2.732348 3.462144 4.374880 4.662537 4.179789 38 H 3.777399 4.652940 5.255018 5.110522 4.344557 39 H 4.225785 5.145725 6.078435 6.229328 5.522706 40 H 4.325771 3.145781 2.110217 2.760356 4.047844 41 H 4.344140 3.170584 2.110148 2.730409 4.028912 42 H 3.903348 2.540199 2.106299 3.327083 4.468521 6 7 8 9 10 6 C 0.000000 7 C 1.531123 0.000000 8 Si 2.973617 1.940822 0.000000 9 C 3.603147 3.163634 1.901390 0.000000 10 C 4.518468 3.125258 1.883293 3.000419 0.000000 11 C 3.767004 3.127924 1.882010 3.100455 3.113073 12 Si 2.910286 1.958363 3.320757 4.960203 3.829598 13 C 4.524840 3.215426 3.648559 5.476014 3.308415 14 C 3.794346 3.138037 4.776758 6.131044 5.002663 15 C 3.399385 3.144635 4.359515 5.986180 5.246107 16 C 4.292861 5.823670 6.935721 6.830418 8.682295 17 H 2.155072 2.788694 4.692091 5.609126 5.817694 18 H 3.391983 4.694328 6.354272 6.818623 7.814560 19 H 3.391850 4.708567 5.153782 4.674183 6.983238 20 H 2.154949 2.812931 2.767676 2.423364 4.589335 21 H 2.090542 1.101953 2.421861 3.257474 3.142235 22 H 4.634382 3.999548 2.470783 1.087295 2.905299 23 H 3.830221 3.740260 2.545348 1.087520 3.899824 24 H 3.435200 3.180197 2.531637 1.088091 3.515754 25 H 5.296679 4.026364 2.452063 2.983642 1.088084 26 H 4.626260 3.208660 2.507973 3.368538 1.088588 27 H 5.017340 3.556135 2.525181 3.957224 1.081861 28 H 4.745411 4.077053 2.481435 3.277893 3.315113 29 H 4.123777 3.354122 2.499106 4.055039 3.347264 30 H 3.523818 3.349128 2.508034 3.355237 4.066632 31 H 5.293193 4.119539 4.714001 6.552869 4.353917 32 H 4.769610 3.481674 3.409519 5.288131 3.092605 33 H 4.938434 3.491430 3.743601 5.413561 2.909568 34 H 4.755512 4.076858 5.597952 7.083364 5.658765 35 H 4.170897 3.324154 4.773402 5.976505 4.701584 36 H 3.655459 3.436650 5.277608 6.434290 5.763713 37 H 3.207079 3.436443 4.875306 6.288044 5.988714 38 H 3.578783 3.323898 4.095580 5.731512 5.103777 39 H 4.446723 4.082826 5.236406 6.952918 5.871081 40 H 4.747116 6.256400 7.269583 6.892959 8.988459 41 H 4.754853 6.254553 7.184662 7.098318 9.004795 42 H 4.759147 6.261464 7.580601 7.636504 9.258728 11 12 13 14 15 11 C 0.000000 12 Si 3.968213 0.000000 13 C 4.093616 1.879600 0.000000 14 C 5.770525 1.889745 3.004176 0.000000 15 C 4.240045 1.886648 3.015112 3.130316 0.000000 16 C 7.159327 6.796740 8.574946 7.213355 6.374694 17 H 5.442209 2.766821 4.637652 2.676490 2.982818 18 H 6.831841 5.058946 6.931690 5.024758 4.692127 19 H 5.302759 6.201266 7.697081 7.108692 6.101576 20 H 3.212834 4.582467 5.754286 5.781014 4.966699 21 H 3.997888 2.427740 3.550959 2.970365 3.954019 22 H 3.581571 5.651788 5.866380 6.798037 6.792029 23 H 3.134909 5.556396 6.181351 6.840671 6.295526 24 H 3.992669 5.072480 5.808051 5.943748 6.226691 25 H 3.453800 4.897367 4.316713 6.074146 6.232805 26 H 4.047801 3.855209 3.432501 4.625490 5.524857 27 H 3.238281 3.718675 2.701445 4.972298 5.012706 28 H 1.088048 4.952315 4.817431 6.734472 5.271079 29 H 1.087654 3.613083 3.475031 5.488641 3.670857 30 H 1.088350 4.312791 4.800279 6.089159 4.243695 31 H 4.994646 2.434555 1.089342 3.148412 3.136665 32 H 3.431225 2.518874 1.085398 3.987405 3.247830 33 H 4.541720 2.514727 1.084785 3.205086 3.992034 34 H 6.415293 2.467281 3.113937 1.088644 3.331580 35 H 6.041456 2.488085 3.219148 1.088926 4.065029 36 H 6.280674 2.562490 4.002002 1.085707 3.423926 37 H 4.804486 2.544797 4.001168 3.396416 1.084688 38 H 3.533627 2.486728 3.251346 4.066467 1.088571 39 H 5.053783 2.467393 3.118765 3.343575 1.088332 40 H 7.648877 7.424917 9.191521 7.766291 7.211449 41 H 7.134481 7.204051 8.905606 7.831279 6.575182 42 H 7.839805 6.984557 8.819086 7.185763 6.464738 16 17 18 19 20 16 C 0.000000 17 H 4.555391 0.000000 18 H 2.620490 2.417261 0.000000 19 H 2.587437 4.839973 4.114681 0.000000 20 H 4.536802 4.273231 4.840686 2.418366 0.000000 21 H 6.197482 2.992631 4.963087 5.174927 3.345576 22 H 7.891131 6.568955 7.880521 5.676852 3.482941 23 H 6.470034 5.961414 6.843622 4.092373 2.072312 24 H 6.482341 5.315621 6.434101 4.503129 2.517629 25 H 9.298268 6.778573 8.658563 7.383907 4.970494 26 H 8.820277 5.693529 7.779336 7.287481 4.972021 27 H 9.231955 6.088124 8.198390 7.645594 5.286969 28 H 7.986225 6.504007 7.848020 5.930428 3.851532 29 H 7.594632 5.443522 6.986928 6.004691 4.042971 30 H 6.360033 5.273576 6.306091 4.485870 2.717377 31 H 9.136760 5.031118 7.302902 8.484739 6.682760 32 H 8.780213 5.233808 7.385748 7.675441 5.647350 33 H 9.132182 5.126829 7.493800 8.154831 6.083580 34 H 8.009738 3.467242 5.693904 8.039047 6.742333 35 H 7.762300 3.364712 5.684648 7.489374 6.001459 36 H 6.530007 2.045456 4.196199 6.753464 5.767720 37 H 5.516878 2.439350 3.751959 5.603922 4.890832 38 H 6.485909 3.730221 5.197873 5.912849 4.704205 39 H 7.261641 3.724234 5.411420 7.154675 6.048526 40 H 1.079253 5.169130 3.333364 2.655144 4.745696 41 H 1.079167 5.198590 3.372658 2.594714 4.712313 42 H 1.077608 4.520290 2.227910 3.624897 5.379081 21 22 23 24 25 21 H 0.000000 22 H 3.978502 0.000000 23 H 4.028111 1.738926 0.000000 24 H 2.973701 1.746184 1.761504 0.000000 25 H 4.019676 2.508190 3.818019 3.615427 0.000000 26 H 2.856398 3.277846 4.398553 3.561772 1.748010 27 H 3.722303 3.889425 4.758763 4.537119 1.745300 28 H 4.831747 3.466789 3.209013 4.311648 3.316668 29 H 4.283759 4.503108 4.196085 4.880240 3.844953 30 H 4.312297 4.024869 3.083209 4.159722 4.411780 31 H 4.444266 6.955187 7.233284 6.864069 5.332044 32 H 4.015319 5.610562 5.894135 5.813316 3.969312 33 H 3.521395 5.653680 6.256032 5.673538 3.880315 34 H 4.001566 7.708583 7.792554 6.965289 6.737869 35 H 2.817147 6.525236 6.807892 5.699942 5.724024 36 H 3.235355 7.201707 7.061822 6.118470 6.811370 37 H 4.206020 7.197409 6.500006 6.412448 6.962679 38 H 4.304466 6.508019 5.914304 6.142308 5.988226 39 H 4.789286 7.698098 7.308111 7.210037 6.875299 40 H 6.494642 7.909695 6.508045 6.430116 9.531305 41 H 6.772729 8.148409 6.604223 6.893372 9.576720 42 H 6.594839 8.708941 7.368031 7.252129 9.955739 26 27 28 29 30 26 H 0.000000 27 H 1.755433 0.000000 28 H 4.353369 3.429974 0.000000 29 H 4.267367 3.123718 1.751380 0.000000 30 H 4.917018 4.277095 1.752595 1.753544 0.000000 31 H 4.425902 3.653134 5.716820 4.241243 5.637866 32 H 3.544119 2.315606 4.032462 2.674916 4.221891 33 H 2.777309 2.325289 5.144436 4.086418 5.362286 34 H 5.308819 5.442968 7.362180 5.972524 6.770941 35 H 4.111717 4.759225 6.920321 5.860285 6.476763 36 H 5.375480 5.859703 7.294298 6.092296 6.436932 37 H 6.213913 5.893818 5.870315 4.395239 4.590439 38 H 5.588688 4.834377 4.513463 2.880198 3.467175 39 H 6.113765 5.471737 6.022826 4.324979 5.142635 40 H 9.069185 9.638337 8.411810 8.196299 6.878156 41 H 9.263538 9.509630 7.902348 7.559035 6.228109 42 H 9.333941 9.749918 8.733232 8.167061 7.081364 31 32 33 34 35 31 H 0.000000 32 H 1.747393 0.000000 33 H 1.748412 1.759916 0.000000 34 H 2.871809 4.136910 3.370463 0.000000 35 H 3.492298 4.236760 3.043790 1.748374 0.000000 36 H 4.148979 4.920334 4.255974 1.746421 1.750040 37 H 4.127904 4.293522 4.907741 3.675936 4.397555 38 H 3.496330 3.112430 4.272093 4.316643 4.902115 39 H 2.853507 3.409172 4.130297 3.180115 4.319988 40 H 9.821177 9.413042 9.655151 8.630928 8.195798 41 H 9.460921 8.994340 9.538305 8.589155 8.444161 42 H 9.275999 9.114868 9.403210 7.895354 7.793477 36 37 38 39 40 36 H 0.000000 37 H 3.338910 0.000000 38 H 4.419457 1.752946 0.000000 39 H 3.719190 1.749032 1.749752 0.000000 40 H 7.067135 6.406608 7.332978 8.136671 0.000000 41 H 7.225908 5.732769 6.528520 7.452568 1.774930 42 H 6.395073 5.507385 6.706948 7.246789 1.763794 41 42 41 H 0.000000 42 H 1.762841 0.000000 Interatomic angles: C1-C2-N3=121.4303 C2-N3-C4=119.2248 N3-C4-C5=121.559 C2-C1-C6=121.4343 C1-C6-C7=121.8881 C6-C7-Si8=117.3585 C7-Si8-C9=110.8468 C7-Si8-C10=109.6118 C9-Si8-C10=104.8911 C7-Si8-C11=109.8048 C9-Si8-C11=110.0663 C10-Si8-C11=111.5385 C6-C7-Si12=112.4513 Si8-C7-Si12=116.7834 C7-Si12-C13=113.8002 C7-Si12-C14=109.2558 C13-Si12-C14=105.6892 C7-Si12-C15=109.7259 C13-Si12-C15=106.3673 C14-Si12-C15=111.9752 C2-N3-C16=121.1212 C4-N3-C16=119.654 C2-C1-H17=117.5846 C6-C1-H17=120.9678 C1-C2-H18=121.6066 N3-C2-H18=116.9625 N3-C4-H19=116.7391 C5-C4-H19=121.7016 C4-C5-H20=117.5629 C6-C7-H21=103.9191 Si8-C7-H21=101.9315 Si12-C7-H21=101.2827 Si8-C9-H22=108.4314 Si8-C9-H23=113.9806 H22-C9-H23=106.179 Si8-C9-H24=112.8978 H22-C9-H24=106.7776 H23-C9-H24=108.1254 Si8-C10-H25=108.2269 Si8-C10-H26=112.3339 H25-C10-H26=106.8477 Si8-C10-H27=114.0293 H25-C10-H27=107.0862 H26-C10-H27=107.955 Si8-C11-H28=110.462 Si8-C11-H29=111.8032 H28-C11-H29=107.2152 Si8-C11-H30=112.4406 H28-C11-H30=107.2733 H29-C11-H30=107.3858 Si12-C13-H31=107.1496 Si12-C13-H32=113.6035 H31-C13-H32=106.9302 Si12-C13-H33=113.3183 H31-C13-H33=107.0641 H32-C13-H33=108.3783 Si12-C14-H34=108.8769 Si12-C14-H35=110.3865 H34-C14-H35=106.8162 Si12-C14-H36=116.2743 H34-C14-H36=106.8719 H35-C14-H36=107.1726 Si12-C15-H37=115.159 Si12-C15-H38=110.5136 H37-C15-H38=107.5296 Si12-C15-H39=109.1054 H37-C15-H39=107.1982 H38-C15-H39=106.9852 N3-C16-H40=109.0072 N3-C16-H41=109.0068 H40-C16-H41=110.6371 N3-C16-H42=108.7935 H40-C16-H42=109.7223 H41-C16-H42=109.6408 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.694500 -1.105441 -0.463554 2 6 0 -3.047335 -1.070815 -0.291403 3 7 0 -3.685198 0.070296 0.013438 4 6 0 -2.974665 1.201526 0.153417 5 6 0 -1.620621 1.219509 -0.013078 6 6 0 -0.911602 0.055442 -0.350261 7 6 0 0.610393 0.023776 -0.514177 8 14 0 1.592779 1.627119 -0.033554 9 6 0 0.843472 3.157952 -0.876390 10 6 0 3.349372 1.516872 -0.703645 11 6 0 1.578810 1.847284 1.835482 12 14 0 1.386906 -1.686428 0.040275 13 6 0 3.232795 -1.605060 0.385189 14 6 0 1.182649 -2.945004 -1.354503 15 6 0 0.572239 -2.266904 1.639901 16 6 0 -5.168794 0.100444 0.200138 17 1 0 -1.252762 -2.042046 -0.708718 18 1 0 -3.646944 -1.950050 -0.388436 19 1 0 -3.521811 2.085461 0.405034 20 1 0 -1.121098 2.147961 0.120142 21 1 0 0.758714 -0.015771 -1.605387 22 1 0 1.652310 3.833521 -1.143966 23 1 0 0.170570 3.727952 -0.239994 24 1 0 0.316418 2.918557 -1.797718 25 1 0 3.756671 2.524373 -0.758203 26 1 0 3.382551 1.108114 -1.712029 27 1 0 4.020859 0.935579 -0.085886 28 1 0 2.117363 2.750070 2.116170 29 1 0 2.059410 1.014532 2.343949 30 1 0 0.570613 1.934718 2.235982 31 1 0 3.545367 -2.600703 0.697696 32 1 0 3.495127 -0.924570 1.189057 33 1 0 3.821804 -1.345985 -0.488142 34 1 0 1.669071 -3.874629 -1.064096 35 1 0 1.682969 -2.596091 -2.256555 36 1 0 0.162870 -3.195690 -1.630121 37 1 0 -0.488461 -2.481311 1.565775 38 1 0 0.702611 -1.524755 2.425525 39 1 0 1.061786 -3.177941 1.978758 40 1 0 -5.604403 0.743229 -0.549435 41 1 0 -5.391004 0.466410 1.190740 42 1 0 -5.553083 -0.900161 0.089005 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5538715 0.3066998 0.2281598 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1419.5737440136 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65740894 A.U. after 10 cycles Convg = 0.5592D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000248057 0.007766818 -0.000117889 2 6 -0.000012999 0.000013820 -0.000020628 3 7 0.000049379 -0.000006540 0.000006536 4 6 0.000004757 -0.000005362 0.000010937 5 6 0.000028321 0.000042596 -0.000067806 6 6 0.001582392 -0.013557094 0.000276191 7 6 -0.004072166 0.010088192 -0.000195675 8 14 0.000077293 0.000079866 0.000069551 9 6 -0.000018990 -0.000055367 0.000087052 10 6 -0.000009684 -0.000012711 -0.000015741 11 6 -0.000022570 -0.000011327 -0.000005759 12 14 0.002581518 -0.004239718 0.000072541 13 6 -0.000012047 0.000003481 0.000000603 14 6 -0.000006466 0.000002093 -0.000012369 15 6 0.000061028 -0.000034209 -0.000017483 16 6 -0.000018910 0.000000746 -0.000001128 17 1 0.000064564 0.000005774 0.000077218 18 1 0.000000054 -0.000002854 0.000007075 19 1 -0.000001922 0.000000185 -0.000002091 20 1 0.000112027 -0.000006414 -0.000107920 21 1 -0.000060112 -0.000036056 -0.000014494 22 1 -0.000008228 0.000011370 -0.000002500 23 1 -0.000043526 -0.000023495 0.000035434 24 1 -0.000000805 0.000012701 -0.000002966 25 1 -0.000000105 -0.000003811 0.000006614 26 1 0.000002333 0.000006464 -0.000003483 27 1 0.000022296 0.000014937 0.000002713 28 1 -0.000003814 -0.000004732 -0.000000572 29 1 -0.000013466 -0.000011917 0.000009929 30 1 0.000006070 0.000009542 0.000004111 31 1 -0.000003450 -0.000001021 0.000008425 32 1 -0.000009307 -0.000001249 0.000002077 33 1 -0.000008404 -0.000008087 0.000000857 34 1 -0.000001458 -0.000004710 0.000010295 35 1 -0.000004280 0.000001133 -0.000000317 36 1 -0.000032502 0.000009244 -0.000062170 37 1 -0.000006663 0.000012281 -0.000038659 38 1 0.000001446 -0.000043667 0.000031197 39 1 0.000024427 -0.000009946 -0.000028832 40 1 0.000001977 -0.000002209 -0.000000508 41 1 0.000003377 0.000003063 0.000001751 42 1 -0.000003328 -0.000001811 -0.000002117 ------------------------------------------------------------------- Cartesian Forces: Max 0.013557094 RMS 0.001759134 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000176( 1) 3 N 2 0.000065( 2) 1 -0.000480( 42) 4 C 3 0.000207( 3) 2 0.000052( 43) 1 0.000141( 82) 0 5 C 4 0.000181( 4) 3 0.000244( 44) 2 0.000081( 83) 0 6 C 1 -0.000214( 5) 2 -0.000989( 45) 3 0.000110( 84) 0 7 C 6 -0.000057( 6) 1 0.001103( 46) 2 0.000036( 85) 0 8 Si 7 -0.000096( 7) 6 -0.001079( 47) 1 0.000169( 86) 0 9 C 8 -0.000042( 8) 7 -0.000383( 48) 6 0.000382( 87) 0 10 C 8 0.000010( 9) 7 0.000087( 49) 6 0.000034( 88) 0 11 C 8 0.000008( 10) 7 -0.000144( 50) 6 0.000004( 89) 0 12 Si 7 0.000111( 11) 6 0.000496( 51) 1 -0.017500( 90) 0 13 C 12 -0.000014( 12) 7 0.000150( 52) 6 -0.000005( 91) 0 14 C 12 0.000041( 13) 7 0.000228( 53) 6 0.000254( 92) 0 15 C 12 0.000022( 14) 7 0.000018( 54) 6 -0.000275( 93) 0 16 C 3 -0.000002( 15) 2 -0.000052( 55) 1 0.000001( 94) 0 17 H 1 -0.000093( 16) 2 -0.000078( 56) 3 0.000011( 95) 0 18 H 2 0.000004( 17) 1 0.000012( 57) 6 0.000005( 96) 0 19 H 4 -0.000003( 18) 3 0.000001( 58) 2 0.000000( 97) 0 20 H 5 0.000147( 19) 4 0.000099( 59) 3 0.000010( 98) 0 21 H 7 -0.000017( 20) 6 0.000040( 60) 1 -0.000135( 99) 0 22 H 9 0.000000( 21) 8 0.000001( 61) 7 0.000028( 100) 0 23 H 9 0.000008( 22) 8 -0.000080( 62) 7 -0.000086( 101) 0 24 H 9 0.000010( 23) 8 0.000006( 63) 7 -0.000015( 102) 0 25 H 10 -0.000003( 24) 8 -0.000014( 64) 7 0.000004( 103) 0 26 H 10 0.000005( 25) 8 0.000006( 65) 7 0.000010( 104) 0 27 H 10 -0.000021( 26) 8 0.000017( 66) 7 -0.000027( 105) 0 28 H 11 -0.000002( 27) 8 0.000009( 67) 7 -0.000007( 106) 0 29 H 11 0.000012( 28) 8 0.000009( 68) 7 -0.000030( 107) 0 30 H 11 0.000002( 29) 8 -0.000017( 69) 7 -0.000016( 108) 0 31 H 13 0.000001( 30) 12 -0.000018( 70) 7 -0.000004( 109) 0 32 H 13 -0.000007( 31) 12 0.000000( 71) 7 0.000013( 110) 0 33 H 13 -0.000008( 32) 12 0.000008( 72) 7 -0.000015( 111) 0 34 H 14 -0.000001( 33) 12 -0.000003( 73) 7 0.000022( 112) 0 35 H 14 0.000000( 34) 12 0.000009( 74) 7 0.000002( 113) 0 36 H 14 -0.000042( 35) 12 0.000115( 75) 7 -0.000015( 114) 0 37 H 15 -0.000033( 36) 12 -0.000035( 76) 7 0.000031( 115) 0 38 H 15 0.000026( 37) 12 0.000095( 77) 7 0.000012( 116) 0 39 H 15 -0.000001( 38) 12 -0.000023( 78) 7 0.000073( 117) 0 40 H 16 -0.000001( 39) 3 0.000000( 79) 2 -0.000005( 118) 0 41 H 16 0.000000( 40) 3 0.000004( 80) 2 0.000009( 119) 0 42 H 16 0.000003( 41) 3 -0.000006( 81) 2 0.000003( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.017499699 RMS 0.001609995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 27 out of a maximum of 130 on scan point 18 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 11 13 12 14 15 16 17 18 20 19 21 22 23 25 24 27 26 Trust test=-6.00D+00 RLast= 7.42D-02 DXMaxT set to 5.00D-02 Eigenvalues --- 0.00086 0.00157 0.00221 0.00413 0.00638 Eigenvalues --- 0.00863 0.01324 0.02437 0.03631 0.04164 Eigenvalues --- 0.04853 0.07347 0.07737 0.07794 0.07863 Eigenvalues --- 0.08073 0.08248 0.08258 0.08345 0.08565 Eigenvalues --- 0.09068 0.09299 0.09373 0.09523 0.09619 Eigenvalues --- 0.10525 0.11067 0.12991 0.13564 0.15871 Eigenvalues --- 0.17166 0.17780 0.17886 0.18323 0.18747 Eigenvalues --- 0.18855 0.19527 0.19724 0.19939 0.20183 Eigenvalues --- 0.20627 0.21068 0.21771 0.22108 0.22761 Eigenvalues --- 0.23251 0.24455 0.26576 0.28355 0.29291 Eigenvalues --- 0.29956 0.30200 0.30301 0.30684 0.31178 Eigenvalues --- 0.31618 0.31721 0.31912 0.32373 0.32601 Eigenvalues --- 0.33088 0.33185 0.33335 0.33696 0.33903 Eigenvalues --- 0.34063 0.34218 0.34476 0.35113 0.35160 Eigenvalues --- 0.35552 0.36049 0.36405 0.36890 0.37617 Eigenvalues --- 0.38115 0.38351 0.38382 0.38407 0.38448 Eigenvalues --- 0.38480 0.38508 0.38532 0.38595 0.38623 Eigenvalues --- 0.38676 0.38822 0.39040 0.39276 0.39290 Eigenvalues --- 0.39491 0.39819 0.40172 0.40605 0.40779 Eigenvalues --- 0.40879 0.41172 0.41251 0.41312 0.41611 Eigenvalues --- 0.42976 0.43890 0.45839 0.47260 0.49081 Eigenvalues --- 0.50332 0.51763 0.52499 0.55633 0.56557 Eigenvalues --- 0.61531 0.66676 0.68652 0.76586 0.83452 Eigenvalues --- 1.01698 2.14830 3.48568 24.157091000.00000 RFO step: Lambda=-3.73580160D-07. Quartic linear search produced a step of -0.86434. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57793 -0.00018 0.00007 -0.00001 0.00006 2.57799 r2 2.53669 0.00007 -0.00004 0.00001 -0.00003 2.53667 r3 2.53824 0.00021 0.00006 0.00001 0.00007 2.53831 r4 2.57827 0.00018 -0.00005 0.00000 -0.00006 2.57821 r5 2.65465 -0.00021 -0.00017 0.00001 -0.00016 2.65449 r6 2.89340 -0.00006 0.00005 -0.00006 -0.00001 2.89339 r7 3.66762 -0.00010 0.00016 -0.00003 0.00013 3.66775 r8 3.59311 -0.00004 -0.00002 -0.00002 -0.00004 3.59306 r9 3.55891 0.00001 -0.00003 -0.00002 -0.00005 3.55886 r10 3.55648 0.00001 0.00007 0.00001 0.00008 3.55656 r11 3.70077 0.00011 -0.00001 -0.00003 -0.00005 3.70072 r12 3.55193 -0.00001 0.00002 0.00000 0.00003 3.55196 r13 3.57110 0.00004 0.00000 -0.00007 -0.00007 3.57103 r14 3.56525 0.00002 0.00016 0.00001 0.00017 3.56542 r15 2.82628 0.00000 0.00000 0.00000 0.00000 2.82628 r16 2.01100 -0.00009 -0.00015 0.00002 -0.00013 2.01086 r17 2.01944 0.00000 0.00001 0.00000 0.00000 2.01945 r18 2.02123 0.00000 0.00000 0.00000 0.00000 2.02123 r19 2.00818 0.00015 0.00012 0.00000 0.00013 2.00831 r20 2.08239 -0.00002 -0.00002 0.00000 -0.00003 2.08236 r21 2.05469 0.00000 0.00002 -0.00001 0.00002 2.05471 r22 2.05511 0.00001 -0.00008 0.00001 -0.00008 2.05504 r23 2.05619 0.00001 0.00003 0.00000 0.00003 2.05623 r24 2.05618 0.00000 0.00001 0.00000 0.00002 2.05620 r25 2.05713 0.00000 0.00000 0.00001 0.00001 2.05714 r26 2.04442 -0.00002 -0.00004 -0.00001 -0.00005 2.04437 r27 2.05611 0.00000 -0.00001 0.00000 -0.00001 2.05610 r28 2.05537 0.00001 -0.00001 0.00001 0.00000 2.05536 r29 2.05668 0.00000 0.00002 0.00000 0.00002 2.05671 r30 2.05856 0.00000 0.00001 -0.00001 0.00001 2.05857 r31 2.05110 -0.00001 0.00000 0.00001 0.00001 2.05111 r32 2.04995 -0.00001 -0.00002 0.00001 -0.00001 2.04994 r33 2.05724 0.00000 0.00002 0.00000 0.00002 2.05726 r34 2.05777 0.00000 -0.00001 0.00001 0.00000 2.05777 r35 2.05169 -0.00004 -0.00008 0.00000 -0.00008 2.05161 r36 2.04976 -0.00003 0.00005 0.00000 0.00005 2.04981 r37 2.05710 0.00003 0.00002 0.00001 0.00003 2.05713 r38 2.05665 0.00000 -0.00004 0.00000 -0.00004 2.05661 r39 2.03949 0.00000 -0.00009 0.00001 -0.00008 2.03941 r40 2.03933 0.00000 0.00009 0.00000 0.00009 2.03942 r41 2.03638 0.00000 0.00000 -0.00001 -0.00001 2.03638 a1 2.11936 -0.00048 0.00012 -0.00002 0.00011 2.11947 a2 2.08087 0.00005 0.00001 0.00002 0.00003 2.08089 a3 2.12161 0.00024 -0.00012 0.00001 -0.00011 2.12150 a4 2.11943 -0.00099 -0.00013 -0.00001 -0.00014 2.11929 a5 2.12735 0.00110 0.00133 -0.00019 0.00114 2.12849 a6 2.04829 -0.00108 -0.00056 -0.00033 -0.00090 2.04739 a7 1.93464 -0.00038 0.00053 -0.00017 0.00036 1.93500 a8 1.91309 0.00009 0.00014 0.00010 0.00024 1.91333 a9 1.91646 -0.00014 -0.00048 -0.00003 -0.00051 1.91594 a10 1.96265 0.00050 0.00016 0.00029 0.00045 1.96310 a11 1.98619 0.00015 -0.00006 -0.00019 -0.00026 1.98593 a12 1.90687 0.00023 0.00074 -0.00004 0.00070 1.90757 a13 1.91508 0.00002 -0.00078 0.00018 -0.00060 1.91448 a14 2.11396 -0.00005 -0.00008 0.00003 -0.00005 2.11391 a15 2.05224 -0.00008 -0.00015 0.00004 -0.00011 2.05213 a16 2.12244 0.00001 -0.00007 0.00002 -0.00005 2.12239 a17 2.03748 0.00000 0.00001 -0.00001 0.00000 2.03748 a18 2.05186 0.00010 0.00012 0.00003 0.00015 2.05201 a19 1.81373 0.00004 0.00040 -0.00011 0.00029 1.81402 a20 1.89249 0.00000 -0.00033 0.00010 -0.00023 1.89226 a21 1.98934 -0.00008 0.00035 -0.00016 0.00018 1.98952 a22 1.97044 0.00001 -0.00003 0.00004 0.00001 1.97045 a23 1.88892 -0.00001 -0.00016 -0.00001 -0.00017 1.88874 a24 1.96060 0.00001 -0.00001 0.00003 0.00001 1.96061 a25 1.99019 0.00002 0.00015 -0.00002 0.00012 1.99031 a26 1.92793 0.00001 0.00014 0.00002 0.00016 1.92808 a27 1.95133 0.00001 0.00012 -0.00003 0.00010 1.95143 a28 1.96246 -0.00002 -0.00024 0.00001 -0.00023 1.96223 a29 1.87011 -0.00002 -0.00029 0.00009 -0.00020 1.86991 a30 1.98275 0.00000 0.00013 -0.00003 0.00010 1.98286 a31 1.97778 0.00001 0.00014 -0.00006 0.00008 1.97786 a32 1.90026 0.00000 -0.00013 0.00001 -0.00012 1.90014 a33 1.92661 0.00001 -0.00038 -0.00003 -0.00040 1.92621 a34 2.02937 0.00012 0.00062 0.00002 0.00064 2.03001 a35 2.00990 -0.00003 -0.00114 0.00016 -0.00099 2.00892 a36 1.92883 0.00010 0.00131 0.00002 0.00133 1.93016 a37 1.90425 -0.00002 -0.00004 -0.00016 -0.00021 1.90404 a38 1.90253 0.00000 -0.00011 0.00001 -0.00011 1.90243 a39 1.90253 0.00000 0.00012 0.00002 0.00013 1.90266 a40 1.89881 -0.00001 -0.00001 -0.00002 -0.00003 1.89878 d1 -0.00152 0.00014 -0.00007 -0.00002 -0.00009 -0.00161 d2 0.00546 0.00008 0.00018 0.00001 0.00019 0.00565 d3 -0.01781 0.00011 -0.00004 -0.00002 -0.00005 -0.01786 d4 3.12021 0.00004 -0.00031 0.00014 -0.00017 3.12004 d6 5.39638 0.00038 0.00140 0.00026 0.00166 5.39804 d7 3.38374 0.00003 0.00117 0.00005 0.00122 3.38496 d8 1.23947 0.00000 0.00123 0.00012 0.00135 1.24082 d10 3.46580 -0.00001 -0.00086 0.00054 -0.00032 3.46548 d11 1.40895 0.00025 -0.00060 0.00062 0.00003 1.40897 d12 5.54334 -0.00027 -0.00100 0.00043 -0.00058 5.54276 d13 3.14119 0.00000 0.00285 -0.00018 0.00267 3.14385 d14 3.14670 0.00001 0.00021 -0.00005 0.00016 3.14686 d15 3.12867 0.00000 -0.00010 0.00003 -0.00008 3.12859 d16 3.15084 0.00000 0.00015 0.00000 0.00016 3.15100 d17 3.14967 0.00001 0.00000 0.00004 0.00004 3.14971 d18 7.65665 -0.00013 0.00001 -0.00020 -0.00019 7.65646 d19 3.77163 0.00003 -0.00143 0.00014 -0.00128 3.77035 d20 1.71189 -0.00009 -0.00153 0.00014 -0.00140 1.71049 d21 5.83292 -0.00002 -0.00187 0.00024 -0.00163 5.83129 d22 2.78044 0.00000 0.00136 0.00064 0.00200 2.78244 d23 0.72582 0.00001 0.00148 0.00063 0.00211 0.72793 d24 4.85817 -0.00003 0.00128 0.00061 0.00188 4.86005 d25 3.15295 -0.00001 -0.00157 -0.00094 -0.00252 3.15043 d26 1.07064 -0.00003 -0.00183 -0.00094 -0.00277 1.06787 d27 5.24388 -0.00002 -0.00172 -0.00093 -0.00266 5.24122 d28 3.12577 0.00000 0.00171 -0.00049 0.00122 3.12699 d29 1.06860 0.00001 0.00182 -0.00054 0.00128 1.06989 d30 5.18294 -0.00002 0.00153 -0.00046 0.00107 5.18401 d31 3.08240 0.00002 0.00617 -0.00040 0.00577 3.08817 d32 1.04120 0.00000 0.00649 -0.00040 0.00609 1.04729 d33 5.18939 -0.00002 0.00653 -0.00037 0.00616 5.19555 d34 1.11117 0.00003 0.01666 0.00188 0.01854 1.12971 d35 -1.01944 0.00001 0.01626 0.00176 0.01802 -1.00143 d36 3.21530 0.00007 0.01564 0.00182 0.01746 3.23277 d37 -2.04838 -0.00001 -0.03216 0.00205 -0.03011 -2.07849 d38 2.12542 0.00001 -0.03214 0.00204 -0.03010 2.09532 d39 0.03938 0.00000 -0.03295 0.00209 -0.03086 0.00852 d5 9.60436 0.00017 0.00057 -0.00034 0.00023 9.60459 d9 5.75959 -0.01750 0.00000 0.00000 0.00000 5.75959 Item Value Threshold Converged? Maximum Force 0.001103 0.002500 YES RMS Force 0.000201 0.001667 YES Maximum Displacement 0.030857 0.010000 NO RMS Displacement 0.005709 0.006667 YES Predicted change in Energy=-6.204539D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.364216( 1) 3 3 N 2 1.342347( 2) 1 121.436( 42) 4 4 C 3 1.343215( 3) 2 119.226( 43) 1 -0.092( 82) 0 5 5 C 4 1.364330( 4) 3 121.553( 44) 2 0.324( 83) 0 6 6 C 1 1.404696( 5) 2 121.426( 45) 3 -1.023( 84) 0 7 7 C 6 1.531118( 6) 1 121.954( 46) 2 178.765( 85) 0 8 8 Si 7 1.940891( 7) 6 117.307( 47) 1 550.303( 86) 0 9 9 C 8 1.901368( 8) 7 110.867( 48) 6 309.285( 87) 0 10 10 C 8 1.883267( 9) 7 109.626( 49) 6 193.944( 88) 0 11 11 C 8 1.882051( 10) 7 109.775( 50) 6 71.094( 89) 0 12 12 Si 7 1.958339( 11) 6 112.477( 51) 1 330.000( 90) 0 13 13 C 12 1.879615( 12) 7 113.785( 52) 6 198.558( 91) 0 14 14 C 12 1.889707( 13) 7 109.296( 53) 6 80.728( 92) 0 15 15 C 12 1.886737( 14) 7 109.691( 54) 6 317.577( 93) 0 16 16 C 3 1.495602( 15) 2 121.118( 55) 1 180.129( 94) 0 17 17 H 1 1.064104( 16) 2 117.578( 56) 3 180.302( 95) 0 18 18 H 2 1.068647( 17) 1 121.604( 57) 6 179.255( 96) 0 19 19 H 4 1.069589( 18) 3 116.739( 58) 2 180.539( 97) 0 20 20 H 5 1.062750( 19) 4 117.571( 59) 3 180.465( 98) 0 21 21 H 7 1.101939( 20) 6 103.936( 60) 1 438.683( 99) 0 22 22 H 9 1.087304( 21) 8 108.418( 61) 7 216.025(100) 0 23 23 H 9 1.087479( 22) 8 113.991( 62) 7 98.004(101) 0 24 24 H 9 1.088108( 23) 8 112.898( 63) 7 334.108(102) 0 25 25 H 10 1.088093( 24) 8 108.217( 64) 7 159.422(103) 0 26 26 H 10 1.088594( 25) 8 112.335( 65) 7 41.707(104) 0 27 27 H 10 1.081836( 26) 8 114.036( 66) 7 278.461(105) 0 28 28 H 11 1.088042( 27) 8 110.471( 67) 7 180.506(106) 0 29 29 H 11 1.087651( 28) 8 111.809( 68) 7 61.185(107) 0 30 30 H 11 1.088363( 29) 8 112.427( 69) 7 300.300(108) 0 31 31 H 13 1.089346( 30) 12 107.138( 70) 7 179.163(109) 0 32 32 H 13 1.085401( 31) 12 113.609( 71) 7 61.300(110) 0 33 33 H 13 1.084780( 32) 12 113.323( 72) 7 297.022(111) 0 34 34 H 14 1.088656( 33) 12 108.870( 73) 7 176.939(112) 0 35 35 H 14 1.088926( 34) 12 110.363( 74) 7 60.005(113) 0 36 36 H 14 1.085665( 35) 12 116.311( 75) 7 297.683(114) 0 37 37 H 15 1.084713( 36) 12 115.103( 76) 7 64.728(115) 0 38 38 H 15 1.088584( 37) 12 110.590( 77) 7 -57.378(116) 0 39 39 H 15 1.088310( 38) 12 109.094( 78) 7 185.224(117) 0 40 40 H 16 1.079210( 39) 3 109.001( 79) 2 -119.089(118) 0 41 41 H 16 1.079214( 40) 3 109.014( 80) 2 120.053(119) 0 42 42 H 16 1.077604( 41) 3 108.792( 81) 2 0.488(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.364216 3 7 0 1.145316 0.000000 2.064320 4 6 0 2.316266 -0.001882 1.406216 5 6 0 2.369028 0.002777 0.042914 6 6 0 1.198453 0.021404 -0.732408 7 6 0 1.213200 -0.006334 -2.263204 8 14 0 2.926746 -0.281076 -3.132305 9 6 0 4.231728 0.923143 -2.452542 10 6 0 2.783299 0.142652 -4.961669 11 6 0 3.492701 -2.057742 -2.876827 12 14 0 -0.319666 -0.969996 -3.009372 13 6 0 -0.080628 -1.508790 -4.794173 14 6 0 -1.828557 0.167621 -3.017719 15 6 0 -0.626545 -2.543770 -2.014969 16 6 0 1.137012 -0.002893 3.559896 17 1 0 -0.943185 0.004973 -0.492640 18 1 0 -0.910147 -0.004418 1.924232 19 1 0 3.203760 -0.010790 2.003120 20 1 0 3.329339 -0.006719 -0.412221 21 1 0 0.975468 1.030804 -2.549729 22 1 0 4.886231 1.217397 -3.269408 23 1 0 4.875039 0.492893 -1.688574 24 1 0 3.797098 1.837423 -2.053585 25 1 0 3.782517 0.340047 -5.344479 26 1 0 2.196226 1.043240 -5.132908 27 1 0 2.362332 -0.649879 -5.565864 28 1 0 4.457452 -2.221900 -3.352374 29 1 0 2.794694 -2.770454 -3.310201 30 1 0 3.604160 -2.310721 -1.824158 31 1 0 -0.982546 -2.042190 -5.092003 32 1 0 0.751301 -2.191671 -4.934398 33 1 0 0.039278 -0.677932 -5.481227 34 1 0 -2.661732 -0.356025 -3.483321 35 1 0 -1.633628 1.051145 -3.623647 36 1 0 -2.175653 0.513699 -2.048997 37 1 0 -0.921692 -2.385963 -0.983181 38 1 0 0.262075 -3.172531 -2.009473 39 1 0 -1.418874 -3.117456 -2.491959 40 1 0 1.630087 0.888704 3.915742 41 1 0 1.647074 -0.886132 3.912640 42 1 0 0.114986 -0.013451 3.901341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364216 0.000000 3 N 2.360755 1.342347 0.000000 4 C 2.709711 2.316647 1.343215 0.000000 5 C 2.369418 2.712589 2.362955 1.364330 0.000000 6 C 1.404696 2.415073 2.797314 2.413246 1.404178 7 C 2.567876 3.824927 4.328060 3.831633 2.579574 8 Si 4.296065 5.372480 5.500673 4.587898 3.236300 9 C 4.977417 5.772985 5.547988 4.406210 3.247157 10 C 5.690805 6.912591 7.215806 6.386624 5.023648 11 C 4.970855 5.866831 5.844609 4.894386 3.746100 12 Si 3.177955 4.491253 5.369303 5.232857 4.182321 13 C 5.026633 6.341033 7.128696 6.816208 5.628770 14 C 3.532470 4.751113 5.890597 6.064609 5.197535 15 C 3.305060 4.275771 5.123559 5.179366 4.437707 16 C 3.737066 2.472613 1.495602 2.455398 3.726534 17 H 1.064104 2.082675 3.301500 3.772230 3.355231 18 H 2.128628 1.068647 2.060237 3.267734 3.780528 19 H 3.778450 3.266863 2.059382 1.069589 2.130579 20 H 3.354768 3.773629 3.302008 2.081599 1.062750 21 H 2.918084 4.163300 4.730841 4.302753 3.117796 22 H 6.003860 6.843083 6.627605 5.472917 4.333947 23 H 5.182685 5.773081 5.313942 4.045967 3.085183 24 H 4.691619 5.429129 5.231177 4.188810 3.130594 25 H 6.556411 7.709063 7.871516 6.916552 5.579939 26 H 5.679657 6.937173 7.347982 6.623204 5.282193 27 H 6.081266 7.350440 7.753914 7.002280 5.646627 28 H 6.003676 6.859441 6.726637 5.670743 4.564940 29 H 5.142292 6.110312 6.267483 5.489852 4.372114 30 H 4.653703 5.338083 5.148359 4.174294 3.219283 31 H 5.573547 6.842419 7.740238 7.567817 6.463923 32 H 5.451253 6.711215 7.344434 6.888227 5.675057 33 H 5.523132 6.879043 7.656252 7.285506 6.033841 34 H 4.398306 5.541677 6.737707 6.986663 6.153992 35 H 4.111503 5.352795 6.417195 6.481515 5.528472 36 H 3.032448 4.080120 5.311506 5.690488 5.029042 37 H 2.740252 3.471686 4.387779 4.677331 4.193779 38 H 3.764521 4.638471 5.238402 5.093098 4.328293 39 H 4.235752 5.157695 6.087140 6.233284 5.523552 40 H 4.333591 3.155513 2.110109 2.749855 4.041001 41 H 4.336685 3.161099 2.110279 2.740780 4.035610 42 H 3.903058 2.539765 2.106278 3.327373 4.468604 6 7 8 9 10 6 C 0.000000 7 C 1.531118 0.000000 8 Si 2.972876 1.940891 0.000000 9 C 3.601771 3.164062 1.901368 0.000000 10 C 4.518084 3.125559 1.883267 3.000472 0.000000 11 C 3.766292 3.127448 1.882051 3.100299 3.113125 12 Si 2.910692 1.958339 3.320981 4.960769 3.831167 13 C 4.524983 3.215147 3.648750 5.476673 3.310194 14 C 3.795631 3.138764 4.777798 6.133294 5.004875 15 C 3.399367 3.144020 4.358222 5.984461 5.246612 16 C 4.292813 5.823599 6.932971 6.825264 8.680352 17 H 2.155081 2.790165 4.693188 5.609276 5.820469 18 H 3.391843 4.695021 6.353491 6.815820 7.815293 19 H 3.391961 4.707851 5.149988 4.667105 6.979155 20 H 2.154990 2.811437 2.763369 2.416993 4.584533 21 H 2.090758 1.101939 2.422376 3.259489 3.142374 22 H 4.633193 4.000140 2.470587 1.087304 2.905366 23 H 3.828033 3.740119 2.545434 1.087479 3.900153 24 H 3.434587 3.181180 2.531638 1.088108 3.515252 25 H 5.296237 4.026863 2.451908 2.984140 1.088093 26 H 4.626457 3.209852 2.507964 3.367797 1.088594 27 H 5.016725 3.555590 2.525231 3.957501 1.081836 28 H 4.745282 4.076787 2.481590 3.279015 3.314170 29 H 4.121587 3.352266 2.499217 4.055034 3.348680 30 H 3.523940 3.349575 2.507907 3.353593 4.066550 31 H 5.293510 4.119237 4.714287 6.553519 4.355698 32 H 4.770154 3.482001 3.410348 5.289144 3.094967 33 H 4.938020 3.490675 3.743314 5.414149 2.910832 34 H 4.755104 4.077508 5.599992 7.086507 5.664146 35 H 4.176160 3.327687 4.776320 5.982497 4.703712 36 H 3.655182 3.435207 5.276333 6.433120 5.763032 37 H 3.217657 3.443669 4.884645 6.298170 5.995767 38 H 3.564957 3.315693 4.089222 5.720927 5.105141 39 H 4.449591 4.081571 5.228719 6.946747 5.863960 40 H 4.748032 6.257336 7.261175 6.879299 8.983034 41 H 4.754088 6.253266 7.185743 7.104186 9.005707 42 H 4.758859 6.261608 7.579563 7.628669 9.257278 11 12 13 14 15 11 C 0.000000 12 Si 3.966724 0.000000 13 C 4.092217 1.879615 0.000000 14 C 5.769565 1.889707 3.003564 0.000000 15 C 4.236415 1.886737 3.015490 3.130811 0.000000 16 C 7.155633 6.797976 8.575595 7.217250 6.375367 17 H 5.442079 2.770069 4.640977 2.680740 2.985605 18 H 6.830181 5.061764 6.934565 5.029508 4.695321 19 H 5.299752 6.201587 7.696388 7.110898 6.101824 20 H 3.210555 4.581302 5.752007 5.781254 4.965325 21 H 3.997821 2.427313 3.549986 2.970969 3.953479 22 H 3.580863 5.652758 5.867426 6.801011 6.790486 23 H 3.135051 5.556034 6.181433 6.841829 6.292478 24 H 3.992831 5.073744 5.809021 5.946914 6.226152 25 H 3.452926 4.898657 4.317977 6.076816 6.232324 26 H 4.048066 3.859046 3.436810 4.630292 5.527768 27 H 3.238941 3.719038 2.702089 4.972413 5.012890 28 H 1.088042 4.950330 4.814714 6.733179 5.266809 29 H 1.087651 3.609901 3.472959 5.485643 3.665228 30 H 1.088363 4.312619 4.800181 6.089432 4.241413 31 H 4.993504 2.434412 1.089346 3.146689 3.137906 32 H 3.430278 2.518965 1.085401 3.986926 3.247383 33 H 4.540144 2.514799 1.084780 3.205096 3.992445 34 H 6.414104 2.467157 3.115975 1.088656 3.329305 35 H 6.041703 2.487739 3.214842 1.088926 4.065154 36 H 6.279160 2.562881 4.001947 1.085665 3.427683 37 H 4.814613 2.544179 4.000060 3.388590 1.084713 38 H 3.525905 2.487846 3.261906 4.067421 1.088584 39 H 5.039314 2.467297 3.111093 3.352013 1.088310 40 H 7.634780 7.430578 9.194407 7.781713 7.214402 41 H 7.132732 7.196481 8.898384 7.824339 6.561528 42 H 7.844211 6.990125 8.825319 7.189126 6.477276 16 17 18 19 20 16 C 0.000000 17 H 4.555253 0.000000 18 H 2.620355 2.417115 0.000000 19 H 2.587483 4.840064 4.114669 0.000000 20 H 4.536963 4.273297 4.840688 2.418607 0.000000 21 H 6.198561 2.994191 4.964228 5.174808 3.344563 22 H 7.885756 6.569818 7.878117 5.669100 3.476476 23 H 6.462591 5.959870 6.838718 4.083560 2.065883 24 H 6.478734 5.316456 6.432229 4.497198 2.512714 25 H 9.295387 6.781215 8.658748 7.378703 4.965157 26 H 8.819364 5.697893 7.781411 7.283474 4.967015 27 H 9.230358 6.090392 8.199224 7.642379 5.282877 28 H 7.983031 6.504146 7.846713 5.928073 3.850216 29 H 7.589832 5.441818 6.983988 6.001205 4.040095 30 H 6.356173 5.273872 6.304635 4.483085 2.716159 31 H 9.138195 5.034537 7.306524 8.484839 6.681006 32 H 8.780236 5.236959 7.388185 7.674630 5.645385 33 H 9.132503 5.130068 7.496389 8.153188 6.080284 34 H 8.010123 3.468126 5.695024 8.038919 6.741410 35 H 7.771147 3.372594 5.693557 7.495901 6.005278 36 H 6.534547 2.049397 4.201963 6.755207 5.766698 37 H 5.527823 2.440833 3.758315 5.619501 4.904902 38 H 6.467611 3.721553 5.185082 5.894999 4.688463 39 H 7.270351 3.738063 5.427020 7.157223 6.045455 40 H 1.079210 5.180399 3.349115 2.635083 4.735029 41 H 1.079214 5.187485 3.357167 2.614529 4.723114 42 H 1.077604 4.519638 2.227093 3.625435 5.379491 21 22 23 24 25 21 H 0.000000 22 H 3.980806 0.000000 23 H 4.029589 1.738985 0.000000 24 H 2.976305 1.746101 1.761519 0.000000 25 H 4.020857 2.508754 3.818719 3.615568 0.000000 26 H 2.857134 3.277055 4.397995 3.560302 1.748017 27 H 3.720908 3.889794 4.759517 4.536665 1.745248 28 H 4.832031 3.466915 3.211341 4.312890 3.314754 29 H 4.282227 4.503237 4.196063 4.880208 3.845685 30 H 4.313035 4.022446 3.081197 4.158962 4.410334 31 H 4.443002 6.956242 7.233344 6.865011 5.333350 32 H 4.015127 5.611736 5.894699 5.814599 3.970647 33 H 3.519931 5.654853 6.256167 5.674236 3.881600 34 H 4.003014 7.713182 7.793888 6.969351 6.743647 35 H 2.821541 6.531591 6.813141 5.707549 5.727264 36 H 3.232290 7.201028 7.059929 6.117681 6.811031 37 H 4.210415 7.207150 6.510567 6.422596 6.970053 38 H 4.297538 6.499363 5.900656 6.131719 5.987820 39 H 4.790018 7.690886 7.300232 7.207591 6.866270 40 H 6.500079 7.895371 6.488045 6.420971 9.522902 41 H 6.774062 8.154679 6.610224 6.901898 9.579034 42 H 6.591449 8.700540 7.359458 7.241879 9.952936 26 27 28 29 30 26 H 0.000000 27 H 1.755476 0.000000 28 H 4.352537 3.429332 0.000000 29 H 4.269038 3.125986 1.751414 0.000000 30 H 4.917231 4.277955 1.752552 1.753543 0.000000 31 H 4.430140 3.653941 5.714208 4.239425 5.638155 32 H 3.548502 2.317605 4.029797 2.673660 4.222152 33 H 2.781399 2.324764 5.141606 4.084644 5.361766 34 H 5.317785 5.446518 7.360803 5.969257 6.770160 35 H 4.116517 4.757456 6.920091 5.857722 6.478791 36 H 5.376267 5.857950 7.292487 6.089388 6.436936 37 H 6.221019 5.899135 5.880066 4.401635 4.603938 38 H 5.591915 4.839708 4.506470 2.875365 3.456384 39 H 6.111870 5.462174 6.006125 4.306285 5.131047 40 H 9.067660 9.633497 8.396150 8.182909 6.861467 41 H 9.265310 9.508388 7.903348 7.552293 6.226595 42 H 9.330906 9.751080 8.737884 8.172407 7.087533 31 32 33 34 35 31 H 0.000000 32 H 1.747401 0.000000 33 H 1.748377 1.759945 0.000000 34 H 2.872399 4.138118 3.375013 0.000000 35 H 3.485499 4.233417 3.039561 1.748376 0.000000 36 H 4.149212 4.920531 4.255128 1.746419 1.749903 37 H 4.123627 4.295203 4.906451 3.660476 4.392337 38 H 3.511231 3.123558 4.280858 4.318979 4.902926 39 H 2.847245 3.395916 4.124708 3.186376 4.324820 40 H 9.826263 9.412010 9.658574 8.643795 8.217092 41 H 9.451717 8.987598 9.532738 8.575958 8.444623 42 H 9.284427 9.122489 9.406373 7.896882 7.798490 36 37 38 39 40 36 H 0.000000 37 H 3.334130 0.000000 38 H 4.419544 1.753074 0.000000 39 H 3.735534 1.748909 1.749690 0.000000 40 H 7.085365 6.421406 7.312540 8.148871 0.000000 41 H 7.218995 5.728622 6.497481 7.442965 1.774920 42 H 6.397768 5.528297 6.703666 7.270616 1.763411 41 42 41 H 0.000000 42 H 1.763234 0.000000 Interatomic angles: C1-C2-N3=121.4364 C2-N3-C4=119.2264 N3-C4-C5=121.5529 C2-C1-C6=121.4262 C1-C6-C7=121.9535 C6-C7-Si8=117.307 C7-Si8-C9=110.8672 C7-Si8-C10=109.6256 C9-Si8-C10=104.8956 C7-Si8-C11=109.7753 C9-Si8-C11=110.0572 C10-Si8-C11=111.5407 C6-C7-Si12=112.4772 Si8-C7-Si12=116.7938 C7-Si12-C13=113.7854 C7-Si12-C14=109.2958 C13-Si12-C14=105.6593 C7-Si12-C15=109.6914 C13-Si12-C15=106.3823 C14-Si12-C15=111.9998 C2-N3-C16=121.1182 C4-N3-C16=119.655 C2-C1-H17=117.5784 C6-C1-H17=120.9819 C1-C2-H18=121.6038 N3-C2-H18=116.9592 N3-C4-H19=116.739 C5-C4-H19=121.7078 C4-C5-H20=117.5714 C6-C7-H21=103.9359 Si8-C7-H21=101.9622 Si12-C7-H21=101.2566 Si8-C9-H22=108.4182 Si8-C9-H23=113.991 H22-C9-H23=106.1864 Si8-C9-H24=112.8985 H22-C9-H24=106.7684 H23-C9-H24=108.1284 Si8-C10-H25=108.2171 Si8-C10-H26=112.3347 H25-C10-H26=106.8472 Si8-C10-H27=114.0364 H25-C10-H27=107.0828 H26-C10-H27=107.9601 Si8-C11-H28=110.471 Si8-C11-H29=111.8089 H28-C11-H29=107.2188 Si8-C11-H30=112.4274 H28-C11-H30=107.269 H29-C11-H30=107.385 Si12-C13-H31=107.1382 Si12-C13-H32=113.6093 H31-C13-H32=106.9304 Si12-C13-H33=113.323 H31-C13-H33=107.061 H32-C13-H33=108.381 Si12-C14-H34=108.8698 Si12-C14-H35=110.3635 H34-C14-H35=106.8155 Si12-C14-H36=116.3109 H34-C14-H36=106.8738 H35-C14-H36=107.1633 Si12-C15-H37=115.1026 Si12-C15-H38=110.5897 H37-C15-H38=107.5382 Si12-C15-H39=109.0937 H37-C15-H39=107.1871 H38-C15-H39=106.9804 N3-C16-H40=109.0011 N3-C16-H41=109.0144 H40-C16-H41=110.6359 N3-C16-H42=108.7921 H40-C16-H42=109.6905 H41-C16-H42=109.6738 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.694171 -1.107962 -0.464268 2 6 0 -3.047031 -1.073216 -0.292085 3 7 0 -3.684953 0.067947 0.012376 4 6 0 -2.974488 1.199295 0.152082 5 6 0 -1.620493 1.217222 -0.014567 6 6 0 -0.911437 0.052971 -0.351428 7 6 0 0.610642 0.023085 -0.514839 8 14 0 1.589513 1.628490 -0.033650 9 6 0 0.836334 3.158537 -0.874412 10 6 0 3.346174 1.523119 -0.704272 11 6 0 1.575406 1.846624 1.835665 12 14 0 1.389838 -1.685658 0.040268 13 6 0 3.235652 -1.600825 0.384831 14 6 0 1.188513 -2.945874 -1.353403 15 6 0 0.575869 -2.265562 1.640561 16 6 0 -5.168145 0.097334 0.202389 17 1 0 -1.252632 -2.044628 -0.709249 18 1 0 -3.646642 -1.952484 -0.388828 19 1 0 -3.521695 2.083235 0.403548 20 1 0 -1.120764 2.145673 0.118428 21 1 0 0.759681 -0.016882 -1.605921 22 1 0 1.643593 3.836556 -1.140592 23 1 0 0.161572 3.725780 -0.237591 24 1 0 0.310526 2.919159 -1.796476 25 1 0 3.751476 2.531568 -0.756297 26 1 0 3.379944 1.117056 -1.713731 27 1 0 4.018926 0.941632 -0.088117 28 1 0 2.113996 2.749009 2.117546 29 1 0 2.055631 1.013196 2.343372 30 1 0 0.567084 1.933848 2.235931 31 1 0 3.550092 -2.596133 0.696542 32 1 0 3.496897 -0.920451 1.189156 33 1 0 3.824028 -1.340098 -0.488428 34 1 0 1.671549 -3.876147 -1.059396 35 1 0 1.693861 -2.599316 -2.253559 36 1 0 0.169597 -3.194732 -1.633671 37 1 0 -0.480630 -2.498258 1.561411 38 1 0 0.688955 -1.515411 2.421267 39 1 0 1.078163 -3.165736 1.989571 40 1 0 -5.602854 0.762371 -0.527986 41 1 0 -5.387763 0.435842 1.203330 42 1 0 -5.555779 -0.898419 0.062930 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5538013 0.3067682 0.2281844 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1419.6016301158 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65741180 A.U. after 9 cycles Convg = 0.8728D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000225695 0.007753561 -0.000152984 2 6 -0.000000247 0.000006321 0.000002737 3 7 -0.000008633 -0.000014945 0.000001991 4 6 -0.000003538 0.000003099 -0.000004682 5 6 0.000005763 -0.000007864 0.000014806 6 6 0.001774975 -0.013589225 0.000255528 7 6 -0.004163026 0.010169964 -0.000214768 8 14 -0.000006180 0.000003671 -0.000001730 9 6 -0.000004932 0.000016829 -0.000012873 10 6 0.000008837 0.000008218 0.000002268 11 6 -0.000004749 0.000000513 0.000008438 12 14 0.002665539 -0.004313609 0.000090158 13 6 -0.000000039 0.000002557 0.000000612 14 6 -0.000001111 -0.000002132 -0.000000153 15 6 0.000016948 -0.000004510 -0.000003405 16 6 0.000004537 0.000002855 -0.000000873 17 1 -0.000012214 -0.000006676 -0.000017400 18 1 0.000000649 -0.000001280 -0.000000708 19 1 0.000000421 0.000001248 0.000001000 20 1 -0.000021179 -0.000000657 0.000020500 21 1 -0.000016280 -0.000000621 0.000005721 22 1 0.000004579 0.000002639 0.000004336 23 1 0.000003147 -0.000016829 0.000001155 24 1 -0.000001789 -0.000003091 -0.000000930 25 1 -0.000000372 0.000001286 -0.000001960 26 1 -0.000001595 -0.000001703 -0.000000227 27 1 0.000000754 -0.000002893 0.000000953 28 1 -0.000002112 -0.000001532 -0.000003351 29 1 -0.000008439 -0.000001908 0.000002612 30 1 0.000003043 0.000000954 0.000001520 31 1 0.000001072 -0.000001596 -0.000000203 32 1 0.000000434 0.000001768 0.000001298 33 1 -0.000000673 0.000000041 -0.000001058 34 1 -0.000000367 0.000000516 0.000000950 35 1 0.000001457 -0.000001138 -0.000002707 36 1 -0.000003003 -0.000005556 0.000001579 37 1 -0.000008006 0.000001479 0.000003538 38 1 0.000002816 -0.000002289 0.000003138 39 1 0.000000708 0.000000748 -0.000005138 40 1 -0.000003775 0.000002602 0.000000027 41 1 0.000001674 0.000000894 -0.000000621 42 1 0.000000602 -0.000001705 0.000000908 ------------------------------------------------------------------- Cartesian Forces: Max 0.013589225 RMS 0.001769684 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000035( 1) 3 N 2 -0.000003( 2) 1 0.000125( 42) 4 C 3 -0.000032( 3) 2 0.000031( 43) 1 -0.000030( 82) 0 5 C 4 -0.000036( 4) 3 -0.000017( 44) 2 -0.000019( 83) 0 6 C 1 0.000035( 5) 2 0.000206( 45) 3 -0.000013( 84) 0 7 C 6 0.000000( 6) 1 -0.000240( 46) 2 0.000001( 85) 0 8 Si 7 -0.000010( 7) 6 0.000012( 47) 1 0.000051( 86) 0 9 C 8 -0.000003( 8) 7 0.000014( 48) 6 0.000016( 87) 0 10 C 8 0.000000( 9) 7 0.000017( 49) 6 0.000013( 88) 0 11 C 8 -0.000001( 10) 7 -0.000061( 50) 6 -0.000011( 89) 0 12 Si 7 -0.000001( 11) 6 0.000089( 51) 1 -0.017472( 90) 0 13 C 12 -0.000001( 12) 7 -0.000010( 52) 6 -0.000006( 91) 0 14 C 12 -0.000003( 13) 7 0.000029( 53) 6 -0.000013( 92) 0 15 C 12 0.000001( 14) 7 -0.000013( 54) 6 -0.000025( 93) 0 16 C 3 -0.000001( 15) 2 0.000010( 55) 1 -0.000003( 94) 0 17 H 1 0.000019( 16) 2 0.000020( 56) 3 -0.000012( 95) 0 18 H 2 -0.000001( 17) 1 -0.000001( 57) 6 0.000002( 96) 0 19 H 4 0.000001( 18) 3 -0.000001( 58) 2 -0.000002( 97) 0 20 H 5 -0.000028( 19) 4 -0.000019( 59) 3 0.000001( 98) 0 21 H 7 0.000001( 20) 6 -0.000013( 60) 1 -0.000032( 99) 0 22 H 9 0.000000( 21) 8 0.000014( 61) 7 -0.000003( 100) 0 23 H 9 0.000009( 22) 8 -0.000027( 62) 7 0.000012( 101) 0 24 H 9 -0.000002( 23) 8 -0.000006( 63) 7 0.000001( 102) 0 25 H 10 0.000001( 24) 8 0.000004( 64) 7 -0.000002( 103) 0 26 H 10 -0.000001( 25) 8 0.000000( 65) 7 -0.000004( 104) 0 27 H 10 0.000001( 26) 8 -0.000005( 66) 7 -0.000003( 105) 0 28 H 11 0.000000( 27) 8 0.000001( 67) 7 -0.000008( 106) 0 29 H 11 0.000006( 28) 8 -0.000005( 68) 7 -0.000013( 107) 0 30 H 11 0.000002( 29) 8 -0.000001( 69) 7 -0.000006( 108) 0 31 H 13 0.000000( 30) 12 0.000002( 70) 7 -0.000003( 109) 0 32 H 13 -0.000001( 31) 12 -0.000003( 71) 7 -0.000003( 110) 0 33 H 13 0.000001( 32) 12 0.000001( 72) 7 -0.000002( 111) 0 34 H 14 0.000000( 33) 12 0.000002( 73) 7 0.000001( 112) 0 35 H 14 0.000001( 34) 12 -0.000005( 74) 7 0.000004( 113) 0 36 H 14 0.000001( 35) 12 -0.000003( 75) 7 -0.000012( 114) 0 37 H 15 0.000006( 36) 12 -0.000001( 76) 7 0.000012( 115) 0 38 H 15 0.000004( 37) 12 0.000004( 77) 7 0.000005( 116) 0 39 H 15 0.000001( 38) 12 -0.000008( 78) 7 0.000006( 117) 0 40 H 16 0.000000( 39) 3 0.000000( 79) 2 0.000009( 118) 0 41 H 16 0.000000( 40) 3 -0.000001( 80) 2 0.000004( 119) 0 42 H 16 0.000000( 41) 3 0.000002( 81) 2 0.000003( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.017472136 RMS 0.001595361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 28 out of a maximum of 130 on scan point 18 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 11 13 12 14 15 16 17 18 20 19 21 22 23 25 24 27 26 28 Trust test= 5.23D-01 RLast= 1.29D-02 DXMaxT set to 5.00D-02 Eigenvalues --- 0.00032 0.00151 0.00225 0.00373 0.00635 Eigenvalues --- 0.00864 0.01328 0.02431 0.03631 0.04164 Eigenvalues --- 0.04850 0.07348 0.07737 0.07793 0.07862 Eigenvalues --- 0.08072 0.08248 0.08259 0.08345 0.08567 Eigenvalues --- 0.09064 0.09300 0.09372 0.09525 0.09621 Eigenvalues --- 0.10524 0.11069 0.12986 0.13567 0.15871 Eigenvalues --- 0.17164 0.17780 0.17885 0.18323 0.18747 Eigenvalues --- 0.18855 0.19527 0.19724 0.19940 0.20183 Eigenvalues --- 0.20627 0.21066 0.21772 0.22111 0.22761 Eigenvalues --- 0.23251 0.24454 0.26576 0.28356 0.29294 Eigenvalues --- 0.29956 0.30200 0.30302 0.30684 0.31178 Eigenvalues --- 0.31618 0.31721 0.31913 0.32373 0.32602 Eigenvalues --- 0.33087 0.33185 0.33335 0.33696 0.33903 Eigenvalues --- 0.34059 0.34218 0.34476 0.35113 0.35159 Eigenvalues --- 0.35553 0.36050 0.36405 0.36894 0.37617 Eigenvalues --- 0.38115 0.38351 0.38382 0.38407 0.38448 Eigenvalues --- 0.38481 0.38508 0.38532 0.38595 0.38623 Eigenvalues --- 0.38676 0.38822 0.39040 0.39276 0.39290 Eigenvalues --- 0.39491 0.39819 0.40172 0.40605 0.40780 Eigenvalues --- 0.40883 0.41172 0.41251 0.41312 0.41611 Eigenvalues --- 0.42969 0.43891 0.45843 0.47260 0.49081 Eigenvalues --- 0.50338 0.51764 0.52512 0.55637 0.56559 Eigenvalues --- 0.61534 0.66760 0.68671 0.76552 0.83401 Eigenvalues --- 1.01736 2.14835 3.48577 24.157081000.00000 RFO step: Lambda=-1.87265518D-07. Quartic linear search produced a step of 0.81899. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57799 0.00004 -0.00002 -0.00001 -0.00003 2.57797 r2 2.53667 0.00000 0.00002 0.00000 0.00002 2.53669 r3 2.53831 -0.00003 0.00000 -0.00002 -0.00002 2.53828 r4 2.57821 -0.00004 0.00000 0.00002 0.00002 2.57823 r5 2.65449 0.00003 0.00003 0.00003 0.00006 2.65455 r6 2.89339 0.00000 -0.00005 0.00004 -0.00001 2.89339 r7 3.66775 -0.00001 -0.00004 0.00001 -0.00003 3.66772 r8 3.59306 0.00000 -0.00001 0.00001 0.00000 3.59306 r9 3.55886 0.00000 -0.00001 0.00003 0.00002 3.55887 r10 3.55656 0.00000 0.00000 0.00000 -0.00001 3.55656 r11 3.70072 0.00000 -0.00002 0.00000 -0.00002 3.70070 r12 3.55196 0.00000 0.00000 -0.00001 -0.00001 3.55195 r13 3.57103 0.00000 -0.00006 0.00005 0.00000 3.57103 r14 3.56542 0.00000 -0.00001 0.00001 0.00000 3.56542 r15 2.82628 0.00000 0.00000 0.00000 0.00000 2.82628 r16 2.01086 0.00002 0.00004 0.00001 0.00004 2.01091 r17 2.01945 0.00000 0.00000 0.00000 0.00000 2.01945 r18 2.02123 0.00000 0.00000 0.00000 0.00000 2.02123 r19 2.00831 -0.00003 -0.00001 -0.00004 -0.00005 2.00826 r20 2.08236 0.00000 0.00000 0.00001 0.00002 2.08238 r21 2.05471 0.00000 -0.00001 0.00000 0.00000 2.05470 r22 2.05504 0.00001 0.00002 0.00002 0.00004 2.05507 r23 2.05623 0.00000 0.00000 -0.00001 -0.00002 2.05621 r24 2.05620 0.00000 0.00000 0.00000 0.00000 2.05619 r25 2.05714 0.00000 0.00001 -0.00001 0.00000 2.05714 r26 2.04437 0.00000 0.00000 0.00002 0.00002 2.04439 r27 2.05610 0.00000 0.00000 0.00000 0.00000 2.05610 r28 2.05536 0.00001 0.00001 -0.00001 0.00000 2.05536 r29 2.05671 0.00000 0.00000 0.00001 0.00000 2.05671 r30 2.05857 0.00000 -0.00001 0.00000 0.00000 2.05856 r31 2.05111 0.00000 0.00001 -0.00001 0.00000 2.05111 r32 2.04994 0.00000 0.00001 -0.00001 0.00000 2.04994 r33 2.05726 0.00000 0.00000 0.00000 0.00000 2.05726 r34 2.05777 0.00000 0.00001 -0.00001 0.00000 2.05777 r35 2.05161 0.00000 0.00001 0.00001 0.00002 2.05163 r36 2.04981 0.00001 -0.00001 0.00002 0.00001 2.04982 r37 2.05713 0.00000 0.00000 0.00000 0.00000 2.05713 r38 2.05661 0.00000 0.00000 0.00000 0.00000 2.05661 r39 2.03941 0.00000 0.00002 0.00000 0.00002 2.03943 r40 2.03942 0.00000 -0.00001 -0.00001 -0.00002 2.03940 r41 2.03638 0.00000 -0.00001 0.00001 0.00000 2.03638 a1 2.11947 0.00012 -0.00003 -0.00002 -0.00005 2.11942 a2 2.08089 0.00003 0.00001 -0.00002 0.00000 2.08089 a3 2.12150 -0.00002 0.00003 0.00002 0.00005 2.12155 a4 2.11929 0.00021 0.00000 0.00004 0.00005 2.11933 a5 2.12849 -0.00024 -0.00032 -0.00017 -0.00050 2.12799 a6 2.04739 0.00001 -0.00020 0.00017 -0.00003 2.04736 a7 1.93500 0.00001 -0.00021 0.00022 0.00001 1.93501 a8 1.91333 0.00002 0.00006 0.00002 0.00008 1.91341 a9 1.91594 -0.00006 0.00004 -0.00012 -0.00008 1.91586 a10 1.96310 0.00009 0.00021 -0.00003 0.00019 1.96328 a11 1.98593 -0.00001 -0.00015 0.00004 -0.00011 1.98582 a12 1.90757 0.00003 -0.00012 0.00012 0.00000 1.90757 a13 1.91448 -0.00001 0.00025 -0.00015 0.00010 1.91457 a14 2.11391 0.00001 0.00003 -0.00002 0.00001 2.11392 a15 2.05213 0.00002 0.00005 -0.00001 0.00004 2.05218 a16 2.12239 0.00000 0.00003 0.00001 0.00004 2.12242 a17 2.03748 0.00000 -0.00001 0.00000 -0.00001 2.03747 a18 2.05201 -0.00002 0.00001 -0.00004 -0.00004 2.05197 a19 1.81402 -0.00001 -0.00014 -0.00004 -0.00018 1.81384 a20 1.89226 0.00001 0.00012 0.00000 0.00012 1.89238 a21 1.98952 -0.00003 -0.00018 -0.00006 -0.00024 1.98928 a22 1.97045 -0.00001 0.00003 0.00004 0.00007 1.97052 a23 1.88874 0.00000 0.00001 0.00004 0.00005 1.88879 a24 1.96061 0.00000 0.00002 0.00001 0.00004 1.96065 a25 1.99031 0.00000 -0.00004 -0.00004 -0.00008 1.99023 a26 1.92808 0.00000 -0.00001 0.00002 0.00001 1.92809 a27 1.95143 -0.00001 -0.00004 0.00005 0.00001 1.95144 a28 1.96223 0.00000 0.00004 -0.00007 -0.00003 1.96220 a29 1.86991 0.00000 0.00011 -0.00005 0.00006 1.86997 a30 1.98286 0.00000 -0.00004 0.00002 -0.00001 1.98284 a31 1.97786 0.00000 -0.00007 0.00004 -0.00003 1.97783 a32 1.90014 0.00000 0.00002 -0.00002 0.00001 1.90014 a33 1.92621 0.00000 0.00003 0.00010 0.00013 1.92633 a34 2.03001 0.00000 -0.00006 -0.00009 -0.00015 2.02985 a35 2.00892 0.00000 0.00028 -0.00016 0.00011 2.00903 a36 1.93016 0.00000 -0.00015 0.00010 -0.00005 1.93011 a37 1.90404 -0.00001 -0.00013 0.00005 -0.00008 1.90397 a38 1.90243 0.00000 0.00002 0.00000 0.00003 1.90245 a39 1.90266 0.00000 0.00000 -0.00003 -0.00003 1.90263 a40 1.89878 0.00000 -0.00002 0.00002 0.00001 1.89879 d1 -0.00161 -0.00003 0.00000 0.00003 0.00002 -0.00158 d2 0.00565 -0.00002 -0.00001 -0.00004 -0.00006 0.00559 d3 -0.01786 -0.00001 -0.00001 0.00006 0.00005 -0.01781 d4 3.12004 0.00000 0.00015 -0.00012 0.00004 3.12008 d6 5.39804 0.00002 0.00003 0.00016 0.00020 5.39824 d7 3.38496 0.00001 -0.00011 0.00029 0.00018 3.38514 d8 1.24082 -0.00001 -0.00006 0.00019 0.00013 1.24095 d10 3.46548 -0.00001 0.00055 -0.00024 0.00032 3.46580 d11 1.40897 -0.00001 0.00059 -0.00034 0.00025 1.40922 d12 5.54276 -0.00002 0.00048 -0.00018 0.00030 5.54306 d13 3.14385 0.00000 -0.00052 -0.00006 -0.00057 3.14328 d14 3.14686 -0.00001 -0.00007 0.00001 -0.00005 3.14681 d15 3.12859 0.00000 0.00003 0.00003 0.00007 3.12866 d16 3.15100 0.00000 -0.00002 -0.00004 -0.00006 3.15094 d17 3.14971 0.00000 0.00004 -0.00002 0.00001 3.14973 d18 7.65646 -0.00003 -0.00017 0.00015 -0.00002 7.65644 d19 3.77035 0.00000 0.00030 0.00021 0.00051 3.77086 d20 1.71049 0.00001 0.00031 0.00029 0.00060 1.71109 d21 5.83129 0.00000 0.00044 0.00024 0.00067 5.83196 d22 2.78244 0.00000 0.00035 -0.00126 -0.00091 2.78154 d23 0.72793 0.00000 0.00033 -0.00130 -0.00097 0.72696 d24 4.86005 0.00000 0.00033 -0.00125 -0.00091 4.85914 d25 3.15043 -0.00001 -0.00057 -0.00065 -0.00123 3.14921 d26 1.06787 -0.00001 -0.00053 -0.00071 -0.00124 1.06663 d27 5.24122 -0.00001 -0.00054 -0.00069 -0.00123 5.23999 d28 3.12699 0.00000 -0.00062 0.00023 -0.00040 3.12659 d29 1.06989 0.00000 -0.00067 0.00024 -0.00043 1.06946 d30 5.18401 0.00000 -0.00057 0.00020 -0.00037 5.18364 d31 3.08817 0.00000 -0.00112 -0.00070 -0.00182 3.08635 d32 1.04729 0.00000 -0.00116 -0.00075 -0.00191 1.04538 d33 5.19555 -0.00001 -0.00114 -0.00084 -0.00199 5.19356 d34 1.12971 0.00001 -0.00060 0.00061 0.00001 1.12972 d35 -1.00143 0.00000 -0.00065 0.00060 -0.00004 -1.00147 d36 3.23277 0.00001 -0.00052 0.00052 0.00000 3.23277 d37 -2.07849 0.00001 0.00581 0.00032 0.00613 -2.07236 d38 2.09532 0.00000 0.00580 0.00032 0.00612 2.10144 d39 0.00852 0.00000 0.00595 0.00032 0.00628 0.01480 d5 9.60459 0.00005 -0.00035 0.00020 -0.00016 9.60444 d9 5.75959 -0.01747 0.00000 0.00000 0.00000 5.75959 Item Value Threshold Converged? Maximum Force 0.000240 0.002500 YES RMS Force 0.000035 0.001667 YES Maximum Displacement 0.006276 0.010000 YES RMS Displacement 0.001062 0.006667 YES Predicted change in Energy=-1.335432D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! r1 1.3642 -DE/DX = 0.0 ! ! r2 1.3423 -DE/DX = 0.0 ! ! r3 1.3432 -DE/DX = 0.0 ! ! r4 1.3643 -DE/DX = 0.0 ! ! r5 1.4047 -DE/DX = 0.0 ! ! r6 1.5311 -DE/DX = 0.0 ! ! r7 1.9409 -DE/DX = 0.0 ! ! r8 1.9014 -DE/DX = 0.0 ! ! r9 1.8833 -DE/DX = 0.0 ! ! r10 1.8821 -DE/DX = 0.0 ! ! r11 1.9583 -DE/DX = 0.0 ! ! r12 1.8796 -DE/DX = 0.0 ! ! r13 1.8897 -DE/DX = 0.0 ! ! r14 1.8867 -DE/DX = 0.0 ! ! r15 1.4956 -DE/DX = 0.0 ! ! r16 1.0641 -DE/DX = 0.0 ! ! r17 1.0686 -DE/DX = 0.0 ! ! r18 1.0696 -DE/DX = 0.0 ! ! r19 1.0627 -DE/DX = 0.0 ! ! r20 1.1019 -DE/DX = 0.0 ! ! r21 1.0873 -DE/DX = 0.0 ! ! r22 1.0875 -DE/DX = 0.0 ! ! r23 1.0881 -DE/DX = 0.0 ! ! r24 1.0881 -DE/DX = 0.0 ! ! r25 1.0886 -DE/DX = 0.0 ! ! r26 1.0818 -DE/DX = 0.0 ! ! r27 1.088 -DE/DX = 0.0 ! ! r28 1.0877 -DE/DX = 0.0 ! ! r29 1.0884 -DE/DX = 0.0 ! ! r30 1.0893 -DE/DX = 0.0 ! ! r31 1.0854 -DE/DX = 0.0 ! ! r32 1.0848 -DE/DX = 0.0 ! ! r33 1.0887 -DE/DX = 0.0 ! ! r34 1.0889 -DE/DX = 0.0 ! ! r35 1.0857 -DE/DX = 0.0 ! ! r36 1.0847 -DE/DX = 0.0 ! ! r37 1.0886 -DE/DX = 0.0 ! ! r38 1.0883 -DE/DX = 0.0 ! ! r39 1.0792 -DE/DX = 0.0 ! ! r40 1.0792 -DE/DX = 0.0 ! ! r41 1.0776 -DE/DX = 0.0 ! ! a1 121.4364 -DE/DX = 0.0001 ! ! a2 119.2264 -DE/DX = 0.0 ! ! a3 121.5529 -DE/DX = 0.0 ! ! a4 121.4262 -DE/DX = 0.0002 ! ! a5 121.9535 -DE/DX = -0.0002 ! ! a6 117.307 -DE/DX = 0.0 ! ! a7 110.8672 -DE/DX = 0.0 ! ! a8 109.6256 -DE/DX = 0.0 ! ! a9 109.7753 -DE/DX = -0.0001 ! ! a10 112.4772 -DE/DX = 0.0001 ! ! a11 113.7854 -DE/DX = 0.0 ! ! a12 109.2958 -DE/DX = 0.0 ! ! a13 109.6914 -DE/DX = 0.0 ! ! a14 121.1182 -DE/DX = 0.0 ! ! a15 117.5784 -DE/DX = 0.0 ! ! a16 121.6038 -DE/DX = 0.0 ! ! a17 116.739 -DE/DX = 0.0 ! ! a18 117.5714 -DE/DX = 0.0 ! ! a19 103.9359 -DE/DX = 0.0 ! ! a20 108.4182 -DE/DX = 0.0 ! ! a21 113.991 -DE/DX = 0.0 ! ! a22 112.8985 -DE/DX = 0.0 ! ! a23 108.2171 -DE/DX = 0.0 ! ! a24 112.3347 -DE/DX = 0.0 ! ! a25 114.0364 -DE/DX = 0.0 ! ! a26 110.471 -DE/DX = 0.0 ! ! a27 111.8089 -DE/DX = 0.0 ! ! a28 112.4274 -DE/DX = 0.0 ! ! a29 107.1382 -DE/DX = 0.0 ! ! a30 113.6093 -DE/DX = 0.0 ! ! a31 113.323 -DE/DX = 0.0 ! ! a32 108.8698 -DE/DX = 0.0 ! ! a33 110.3635 -DE/DX = 0.0 ! ! a34 116.3109 -DE/DX = 0.0 ! ! a35 115.1026 -DE/DX = 0.0 ! ! a36 110.5897 -DE/DX = 0.0 ! ! a37 109.0937 -DE/DX = 0.0 ! ! a38 109.0011 -DE/DX = 0.0 ! ! a39 109.0144 -DE/DX = 0.0 ! ! a40 108.7921 -DE/DX = 0.0 ! ! d1 -0.092 -DE/DX = 0.0 ! ! d2 0.3238 -DE/DX = 0.0 ! ! d3 -1.0232 -DE/DX = 0.0 ! ! d4 178.7652 -DE/DX = 0.0 ! ! d6 309.2847 -DE/DX = 0.0 ! ! d7 193.9439 -DE/DX = 0.0 ! ! d8 71.0939 -DE/DX = 0.0 ! ! d10 198.5576 -DE/DX = 0.0 ! ! d11 80.7282 -DE/DX = 0.0 ! ! d12 317.577 -DE/DX = 0.0 ! ! d13 180.1295 -DE/DX = 0.0 ! ! d14 180.3021 -DE/DX = 0.0 ! ! d15 179.255 -DE/DX = 0.0 ! ! d16 180.5388 -DE/DX = 0.0 ! ! d17 180.4653 -DE/DX = 0.0 ! ! d18 438.6827 -DE/DX = 0.0 ! ! d19 216.0252 -DE/DX = 0.0 ! ! d20 98.004 -DE/DX = 0.0 ! ! d21 334.1083 -DE/DX = 0.0 ! ! d22 159.4222 -DE/DX = 0.0 ! ! d23 41.7074 -DE/DX = 0.0 ! ! d24 278.4606 -DE/DX = 0.0 ! ! d25 180.5065 -DE/DX = 0.0 ! ! d26 61.1846 -DE/DX = 0.0 ! ! d27 300.2998 -DE/DX = 0.0 ! ! d28 179.1631 -DE/DX = 0.0 ! ! d29 61.3 -DE/DX = 0.0 ! ! d30 297.022 -DE/DX = 0.0 ! ! d31 176.9392 -DE/DX = 0.0 ! ! d32 60.0053 -DE/DX = 0.0 ! ! d33 297.6833 -DE/DX = 0.0 ! ! d34 64.7278 -DE/DX = 0.0 ! ! d35 -57.3775 -DE/DX = 0.0 ! ! d36 185.2241 -DE/DX = 0.0 ! ! d37 -119.0888 -DE/DX = 0.0 ! ! d38 120.0531 -DE/DX = 0.0 ! ! d39 0.4883 -DE/DX = 0.0 ! ! d5 550.3026 -DE/DX = 0.0001 ! ! d9 330.0 -DE/DX = -0.0175 ! ------------------------------------------------------------------------ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.364216( 1) 3 3 N 2 1.342347( 2) 1 121.436( 42) 4 4 C 3 1.343215( 3) 2 119.226( 43) 1 -0.092( 82) 0 5 5 C 4 1.364330( 4) 3 121.553( 44) 2 0.324( 83) 0 6 6 C 1 1.404696( 5) 2 121.426( 45) 3 -1.023( 84) 0 7 7 C 6 1.531118( 6) 1 121.954( 46) 2 178.765( 85) 0 8 8 Si 7 1.940891( 7) 6 117.307( 47) 1 550.303( 86) 0 9 9 C 8 1.901368( 8) 7 110.867( 48) 6 309.285( 87) 0 10 10 C 8 1.883267( 9) 7 109.626( 49) 6 193.944( 88) 0 11 11 C 8 1.882051( 10) 7 109.775( 50) 6 71.094( 89) 0 12 12 Si 7 1.958339( 11) 6 112.477( 51) 1 345.000( 90) 0 13 13 C 12 1.879615( 12) 7 113.785( 52) 6 198.558( 91) 0 14 14 C 12 1.889707( 13) 7 109.296( 53) 6 80.728( 92) 0 15 15 C 12 1.886737( 14) 7 109.691( 54) 6 317.577( 93) 0 16 16 C 3 1.495602( 15) 2 121.118( 55) 1 180.129( 94) 0 17 17 H 1 1.064104( 16) 2 117.578( 56) 3 180.302( 95) 0 18 18 H 2 1.068647( 17) 1 121.604( 57) 6 179.255( 96) 0 19 19 H 4 1.069589( 18) 3 116.739( 58) 2 180.539( 97) 0 20 20 H 5 1.062750( 19) 4 117.571( 59) 3 180.465( 98) 0 21 21 H 7 1.101939( 20) 6 103.936( 60) 1 438.683( 99) 0 22 22 H 9 1.087304( 21) 8 108.418( 61) 7 216.025(100) 0 23 23 H 9 1.087479( 22) 8 113.991( 62) 7 98.004(101) 0 24 24 H 9 1.088108( 23) 8 112.898( 63) 7 334.108(102) 0 25 25 H 10 1.088093( 24) 8 108.217( 64) 7 159.422(103) 0 26 26 H 10 1.088594( 25) 8 112.335( 65) 7 41.707(104) 0 27 27 H 10 1.081836( 26) 8 114.036( 66) 7 278.461(105) 0 28 28 H 11 1.088042( 27) 8 110.471( 67) 7 180.506(106) 0 29 29 H 11 1.087651( 28) 8 111.809( 68) 7 61.185(107) 0 30 30 H 11 1.088363( 29) 8 112.427( 69) 7 300.300(108) 0 31 31 H 13 1.089346( 30) 12 107.138( 70) 7 179.163(109) 0 32 32 H 13 1.085401( 31) 12 113.609( 71) 7 61.300(110) 0 33 33 H 13 1.084780( 32) 12 113.323( 72) 7 297.022(111) 0 34 34 H 14 1.088656( 33) 12 108.870( 73) 7 176.939(112) 0 35 35 H 14 1.088926( 34) 12 110.363( 74) 7 60.005(113) 0 36 36 H 14 1.085665( 35) 12 116.311( 75) 7 297.683(114) 0 37 37 H 15 1.084713( 36) 12 115.103( 76) 7 64.728(115) 0 38 38 H 15 1.088584( 37) 12 110.590( 77) 7 -57.378(116) 0 39 39 H 15 1.088310( 38) 12 109.094( 78) 7 185.224(117) 0 40 40 H 16 1.079210( 39) 3 109.001( 79) 2 -119.089(118) 0 41 41 H 16 1.079214( 40) 3 109.014( 80) 2 120.053(119) 0 42 42 H 16 1.077604( 41) 3 108.792( 81) 2 0.488(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.364216 3 7 0 1.145316 0.000000 2.064320 4 6 0 2.316266 -0.001882 1.406216 5 6 0 2.369028 0.002777 0.042914 6 6 0 1.198453 0.021404 -0.732408 7 6 0 1.213200 -0.006334 -2.263204 8 14 0 2.926746 -0.281076 -3.132305 9 6 0 4.231728 0.923143 -2.452542 10 6 0 2.783299 0.142652 -4.961669 11 6 0 3.492701 -2.057742 -2.876827 12 14 0 -0.513052 -0.539111 -3.019042 13 6 0 -0.412621 -1.118060 -4.804451 14 6 0 -1.676123 0.950228 -3.030432 15 6 0 -1.221692 -1.981731 -2.030886 16 6 0 1.137012 -0.002893 3.559896 17 1 0 -0.943185 0.004973 -0.492640 18 1 0 -0.910147 -0.004418 1.924232 19 1 0 3.203760 -0.010790 2.003120 20 1 0 3.329339 -0.006719 -0.412221 21 1 0 0.975468 1.030804 -2.549729 22 1 0 4.886231 1.217397 -3.269408 23 1 0 4.875039 0.492893 -1.688574 24 1 0 3.797098 1.837423 -2.053585 25 1 0 3.782517 0.340047 -5.344479 26 1 0 2.196226 1.043240 -5.132908 27 1 0 2.362332 -0.649879 -5.565864 28 1 0 4.457452 -2.221900 -3.352374 29 1 0 2.794694 -2.770454 -3.310201 30 1 0 3.604160 -2.310721 -1.824158 31 1 0 -1.420338 -1.399342 -5.107868 32 1 0 0.214965 -1.992696 -4.943170 33 1 0 -0.078362 -0.345243 -5.488389 34 1 0 -2.614074 0.660893 -3.501288 35 1 0 -1.256176 1.754351 -3.632752 36 1 0 -1.926703 1.372519 -2.062160 37 1 0 -1.471126 -1.754859 -0.999909 38 1 0 -0.526073 -2.819033 -2.023471 39 1 0 -2.133079 -2.329949 -2.513109 40 1 0 1.630087 0.888704 3.915742 41 1 0 1.647074 -0.886132 3.912640 42 1 0 0.114986 -0.013451 3.901341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364216 0.000000 3 N 2.360755 1.342347 0.000000 4 C 2.709711 2.316647 1.343215 0.000000 5 C 2.369418 2.712589 2.362955 1.364330 0.000000 6 C 1.404696 2.415073 2.797314 2.413246 1.404178 7 C 2.567876 3.824927 4.328060 3.831633 2.579574 8 Si 4.296065 5.372480 5.500673 4.587898 3.236300 9 C 4.977417 5.772985 5.547988 4.406210 3.247157 10 C 5.690805 6.912591 7.215806 6.386624 5.023648 11 C 4.970855 5.866831 5.844609 4.894386 3.746100 12 Si 3.109418 4.445989 5.374142 5.279826 4.239765 13 C 4.950057 6.282735 7.131426 6.874959 5.700070 14 C 3.591077 4.798463 5.900843 6.043966 5.167820 15 C 3.089383 4.116614 5.128421 5.315131 4.596976 16 C 3.737066 2.472613 1.495602 2.455398 3.726534 17 H 1.064104 2.082675 3.301500 3.772230 3.355231 18 H 2.128628 1.068647 2.060237 3.267734 3.780528 19 H 3.778450 3.266863 2.059382 1.069589 2.130579 20 H 3.354768 3.773629 3.302008 2.081599 1.062750 21 H 2.918084 4.163300 4.730841 4.302753 3.117796 22 H 6.003860 6.843083 6.627605 5.472917 4.333947 23 H 5.182685 5.773081 5.313942 4.045967 3.085183 24 H 4.691619 5.429129 5.231177 4.188810 3.130594 25 H 6.556411 7.709063 7.871516 6.916552 5.579939 26 H 5.679657 6.937173 7.347982 6.623204 5.282193 27 H 6.081266 7.350440 7.753914 7.002280 5.646627 28 H 6.003676 6.859441 6.726637 5.670743 4.564940 29 H 5.142292 6.110312 6.267483 5.489852 4.372114 30 H 4.653703 5.338083 5.148359 4.174294 3.219283 31 H 5.483232 6.772252 7.744742 7.638612 6.546434 32 H 5.334039 6.618169 7.344474 6.978073 5.786444 33 H 5.499795 6.861744 7.658981 7.306690 6.058560 34 H 4.419183 5.562670 6.748762 6.987927 6.150268 35 H 4.225236 5.442924 6.426628 6.421674 5.451664 36 H 3.138232 4.163658 5.324373 5.649902 4.976026 37 H 2.498712 3.291326 4.394860 4.817333 4.350120 38 H 3.509720 4.438482 5.239325 5.270482 4.540283 39 H 4.036633 5.001233 6.093389 6.370060 5.678365 40 H 4.333591 3.155513 2.110109 2.749855 4.041001 41 H 4.336685 3.161099 2.110279 2.740780 4.035610 42 H 3.903058 2.539765 2.106278 3.327373 4.468604 6 7 8 9 10 6 C 0.000000 7 C 1.531118 0.000000 8 Si 2.972876 1.940891 0.000000 9 C 3.601771 3.164062 1.901368 0.000000 10 C 4.518084 3.125559 1.883267 3.000472 0.000000 11 C 3.766292 3.127448 1.882051 3.100299 3.113125 12 Si 2.910692 1.958339 3.451321 4.997204 3.886454 13 C 4.524983 3.215147 3.827269 5.591777 3.439188 14 C 3.795631 3.138764 4.765804 5.936110 4.926287 15 C 3.399367 3.144020 4.616805 6.193212 5.398373 16 C 4.292813 5.823599 6.932971 6.825264 8.680352 17 H 2.155081 2.790165 4.693188 5.609276 5.820469 18 H 3.391843 4.695021 6.353491 6.815820 7.815293 19 H 3.391961 4.707851 5.149988 4.667105 6.979155 20 H 2.154990 2.811437 2.763369 2.416993 4.584533 21 H 2.090758 1.101939 2.422376 3.259489 3.142374 22 H 4.633193 4.000140 2.470587 1.087304 2.905366 23 H 3.828033 3.740119 2.545434 1.087479 3.900153 24 H 3.434587 3.181180 2.531638 1.088108 3.515252 25 H 5.296237 4.026863 2.451908 2.984140 1.088093 26 H 4.626457 3.209852 2.507964 3.367797 1.088594 27 H 5.016725 3.555590 2.525231 3.957501 1.081836 28 H 4.745282 4.076787 2.481590 3.279015 3.314170 29 H 4.121587 3.352266 2.499217 4.055034 3.348680 30 H 3.523940 3.349575 2.507907 3.353593 4.066550 31 H 5.293510 4.119237 4.904132 6.662623 4.479920 32 H 4.770154 3.482001 3.682748 5.553353 3.340118 33 H 4.938020 3.490675 3.819152 5.422366 2.950352 34 H 4.755104 4.077508 5.632418 6.930632 5.615418 35 H 4.176160 3.327687 4.678702 5.674584 4.547632 36 H 3.655182 3.435207 5.237895 6.187133 5.666025 37 H 3.217657 3.443669 5.104941 6.465631 6.115244 38 H 3.564957 3.315693 4.426364 6.068332 5.325085 39 H 4.449591 4.081571 5.493915 7.148220 6.023285 40 H 4.748032 6.257336 7.261175 6.879299 8.983034 41 H 4.754088 6.253266 7.185743 7.104186 9.005707 42 H 4.758859 6.261608 7.579563 7.628669 9.257278 11 12 13 14 15 11 C 0.000000 12 Si 4.286319 0.000000 13 C 4.455366 1.879615 0.000000 14 C 5.982326 1.889707 3.003564 0.000000 15 C 4.790292 1.886737 3.015490 3.130811 0.000000 16 C 7.155633 6.803872 8.579467 7.228734 6.382486 17 H 5.442079 2.619876 4.487139 2.805547 2.527995 18 H 6.830181 4.987939 6.838340 5.103602 4.432808 19 H 5.299752 6.270241 7.787636 7.076260 6.304160 20 H 3.210555 4.673642 5.876140 5.729348 5.218490 21 H 3.997821 2.213726 3.410012 2.696017 3.764582 22 H 3.580863 5.683332 5.990706 6.572137 7.005361 23 H 3.135051 5.645060 6.345330 6.702795 6.588708 24 H 3.992831 5.015717 5.833000 5.630053 6.306719 25 H 3.452926 4.963113 4.474024 5.960192 6.435267 26 H 4.048066 3.783180 3.403702 4.407283 5.518618 27 H 3.238941 3.842708 2.915358 5.029700 5.207218 28 H 1.088042 5.258212 5.200442 6.912798 5.835810 29 H 1.087651 4.000606 3.905133 5.823225 4.288367 30 H 1.088363 4.638727 5.141898 6.322205 4.841468 31 H 5.435898 2.434412 1.089346 3.146689 3.137906 32 H 3.875250 2.518965 1.085401 3.986926 3.247383 33 H 4.743986 2.514799 1.084780 3.205096 3.992445 34 H 6.713690 2.467157 3.115975 1.088656 3.329305 35 H 6.136393 2.487739 3.214842 1.088926 4.065154 36 H 6.465316 2.562881 4.001947 1.085665 3.427683 37 H 5.315462 2.544179 4.000060 3.388590 1.084713 38 H 4.178316 2.487846 3.261906 4.067421 1.088584 39 H 5.644093 2.467297 3.111093 3.352013 1.088310 40 H 7.634780 7.397495 9.178317 7.693122 7.192664 41 H 7.132732 7.268754 8.960123 7.913413 6.689967 42 H 7.844211 6.968677 8.791435 7.224003 6.391569 16 17 18 19 20 16 C 0.000000 17 H 4.555253 0.000000 18 H 2.620355 2.417115 0.000000 19 H 2.587483 4.840064 4.114669 0.000000 20 H 4.536963 4.273297 4.840688 2.418607 0.000000 21 H 6.198561 2.994191 4.964228 5.174808 3.344563 22 H 7.885756 6.569818 7.878117 5.669100 3.476476 23 H 6.462591 5.959870 6.838718 4.083560 2.065883 24 H 6.478734 5.316456 6.432229 4.497198 2.512714 25 H 9.295387 6.781215 8.658748 7.378703 4.965157 26 H 8.819364 5.697893 7.781411 7.283474 4.967015 27 H 9.230358 6.090392 8.199224 7.642379 5.282877 28 H 7.983031 6.504146 7.846713 5.928073 3.850216 29 H 7.589832 5.441818 6.983988 6.001205 4.040095 30 H 6.356173 5.273872 6.304635 4.483085 2.716159 31 H 9.144411 4.847691 7.187248 8.595145 6.822605 32 H 8.781322 5.013902 7.237426 7.817403 5.845762 33 H 9.135962 5.082133 7.466925 8.185773 6.123276 34 H 8.023190 3.503437 5.725580 8.037217 6.731434 35 H 7.781353 3.608129 5.838928 7.400663 5.873682 36 H 6.548712 2.302365 4.338279 6.690419 5.678959 37 H 5.537471 1.906056 3.453887 5.823617 5.142551 38 H 6.470740 3.239203 4.863530 6.165332 5.036809 39 H 7.279428 3.309079 5.156902 7.365912 6.296756 40 H 1.079210 5.180399 3.349115 2.635083 4.735029 41 H 1.079214 5.187485 3.357167 2.614529 4.723114 42 H 1.077604 4.519638 2.227093 3.625435 5.379491 21 22 23 24 25 21 H 0.000000 22 H 3.980806 0.000000 23 H 4.029589 1.738985 0.000000 24 H 2.976305 1.746101 1.761519 0.000000 25 H 4.020857 2.508754 3.818719 3.615568 0.000000 26 H 2.857134 3.277055 4.397995 3.560302 1.748017 27 H 3.720908 3.889794 4.759517 4.536665 1.745248 28 H 4.832031 3.466915 3.211341 4.312890 3.314754 29 H 4.282227 4.503237 4.196063 4.880208 3.845685 30 H 4.313035 4.022446 3.081197 4.158962 4.410334 31 H 4.264924 7.071073 7.409717 6.857619 5.491007 32 H 3.930455 5.909899 6.203776 5.987587 4.281375 33 H 3.411713 5.657995 6.298988 5.619707 3.923865 34 H 3.731905 7.524496 7.707202 6.677065 6.664583 35 H 2.583931 6.176529 6.554609 5.294928 5.506242 36 H 2.962616 6.920808 6.868551 5.742657 6.665944 37 H 4.018418 7.375698 6.767603 6.462887 7.131948 38 H 4.165672 6.865724 6.344527 6.353999 6.290694 39 H 4.578108 7.901036 7.600132 7.262586 7.080947 40 H 6.500079 7.895371 6.488045 6.420971 9.522902 41 H 6.774062 8.154679 6.610224 6.901898 9.579034 42 H 6.591449 8.700540 7.359458 7.241879 9.952936 26 27 28 29 30 26 H 0.000000 27 H 1.755476 0.000000 28 H 4.352537 3.429332 0.000000 29 H 4.269038 3.125986 1.751414 0.000000 30 H 4.917231 4.277955 1.752552 1.753543 0.000000 31 H 4.364215 3.883304 6.189247 4.783101 6.071157 32 H 3.630194 2.608082 4.536724 3.150634 4.616927 33 H 2.688494 2.460852 5.353318 4.345182 5.554337 34 H 5.093855 5.544837 7.638006 6.408232 7.092932 35 H 3.830826 4.755086 6.966687 6.081731 6.589287 36 H 5.151355 5.895918 7.439215 6.404172 6.649312 37 H 6.193586 6.063359 6.395330 4.956420 5.171740 38 H 5.656560 5.059315 5.192116 3.561676 4.166165 39 H 6.081499 5.687765 6.644631 5.011222 5.778488 40 H 9.067660 9.633497 8.396150 8.182909 6.861467 41 H 9.265310 9.508388 7.903348 7.552293 6.226595 42 H 9.330906 9.751080 8.737884 8.172407 7.087533 31 32 33 34 35 31 H 0.000000 32 H 1.747401 0.000000 33 H 1.748377 1.759945 0.000000 34 H 2.872399 4.138118 3.375013 0.000000 35 H 3.485499 4.233417 3.039561 1.748376 0.000000 36 H 4.149212 4.920531 4.255128 1.746419 1.749903 37 H 4.123627 4.295203 4.906451 3.660476 4.392337 38 H 3.511231 3.123558 4.280858 4.318979 4.902926 39 H 2.847245 3.395916 4.124708 3.186376 4.324820 40 H 9.796213 9.422598 9.637380 8.548516 8.127707 41 H 9.541592 9.038849 9.573350 8.690052 8.504937 42 H 9.243580 9.063817 9.397579 7.918423 7.859247 36 37 38 39 40 36 H 0.000000 37 H 3.334130 0.000000 38 H 4.419544 1.753074 0.000000 39 H 3.735534 1.748909 1.749690 0.000000 40 H 6.972815 6.385105 7.326021 8.114879 0.000000 41 H 7.319264 5.883111 6.610301 7.593708 1.774920 42 H 6.453894 5.437877 6.586778 7.180886 1.763411 41 42 41 H 0.000000 42 H 1.763234 0.000000 Interatomic angles: C1-C2-N3=121.4364 C2-N3-C4=119.2264 N3-C4-C5=121.5529 C2-C1-C6=121.4262 C1-C6-C7=121.9535 C6-C7-Si8=117.307 C7-Si8-C9=110.8672 C7-Si8-C10=109.6256 C9-Si8-C10=104.8956 C7-Si8-C11=109.7753 C9-Si8-C11=110.0572 C10-Si8-C11=111.5407 C6-C7-Si12=112.4772 Si8-C7-Si12=124.5342 C7-Si12-C13=113.7854 C7-Si12-C14=109.2958 C13-Si12-C14=105.6593 C7-Si12-C15=109.6914 C13-Si12-C15=106.3823 C14-Si12-C15=111.9998 C2-N3-C16=121.1182 C4-N3-C16=119.655 C2-C1-H17=117.5784 C6-C1-H17=120.9819 C1-C2-H18=121.6038 N3-C2-H18=116.9592 N3-C4-H19=116.739 C5-C4-H19=121.7078 C4-C5-H20=117.5714 C6-C7-H21=103.9359 Si8-C7-H21=101.9622 Si12-C7-H21= 88.0245 Si8-C9-H22=108.4182 Si8-C9-H23=113.991 H22-C9-H23=106.1864 Si8-C9-H24=112.8985 H22-C9-H24=106.7684 H23-C9-H24=108.1284 Si8-C10-H25=108.2171 Si8-C10-H26=112.3347 H25-C10-H26=106.8472 Si8-C10-H27=114.0364 H25-C10-H27=107.0828 H26-C10-H27=107.9601 Si8-C11-H28=110.471 Si8-C11-H29=111.8089 H28-C11-H29=107.2188 Si8-C11-H30=112.4274 H28-C11-H30=107.269 H29-C11-H30=107.385 Si12-C13-H31=107.1382 Si12-C13-H32=113.6093 H31-C13-H32=106.9304 Si12-C13-H33=113.323 H31-C13-H33=107.061 H32-C13-H33=108.381 Si12-C14-H34=108.8698 Si12-C14-H35=110.3635 H34-C14-H35=106.8155 Si12-C14-H36=116.3109 H34-C14-H36=106.8738 H35-C14-H36=107.1633 Si12-C15-H37=115.1026 Si12-C15-H38=110.5897 H37-C15-H38=107.5382 Si12-C15-H39=109.0937 H37-C15-H39=107.1871 H38-C15-H39=106.9804 N3-C16-H40=109.0011 N3-C16-H41=109.0144 H40-C16-H41=110.6359 N3-C16-H42=108.7921 H40-C16-H42=109.6905 H41-C16-H42=109.6738 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.646486 -1.125509 -0.245358 2 6 0 -3.006205 -1.095055 -0.138957 3 7 0 -3.671632 0.062127 0.002578 4 6 0 -2.982460 1.214392 0.041996 5 6 0 -1.622515 1.236910 -0.064960 6 6 0 -0.884248 0.054324 -0.232795 7 6 0 0.644028 0.032691 -0.323496 8 14 0 1.579586 1.699816 0.011889 9 6 0 0.847373 3.109440 -1.033110 10 6 0 3.366644 1.548992 -0.562889 11 6 0 1.476050 2.131293 1.840885 12 14 0 1.389101 -1.746242 0.016142 13 6 0 3.215488 -1.731071 0.460023 14 6 0 1.254326 -2.789794 -1.553517 15 6 0 0.493876 -2.542811 1.473477 16 6 0 -5.162293 0.087010 0.121470 17 1 0 -1.182505 -2.076205 -0.360313 18 1 0 -3.589762 -1.990055 -0.159968 19 1 0 -3.551635 2.111602 0.164768 20 1 0 -1.141016 2.183167 -0.018131 21 1 0 0.844022 -0.129910 -1.394865 22 1 0 1.657669 3.766467 -1.339650 23 1 0 0.136822 3.734194 -0.497003 24 1 0 0.367922 2.756325 -1.943832 25 1 0 3.761423 2.551751 -0.713128 26 1 0 3.452243 1.030141 -1.516044 27 1 0 4.017217 1.054219 0.145858 28 1 0 1.989779 3.069478 2.040203 29 1 0 1.942466 1.370417 2.462583 30 1 0 0.449239 2.246188 2.182923 31 1 0 3.510815 -2.764150 0.639483 32 1 0 3.437998 -1.176738 1.366279 33 1 0 3.847851 -1.353010 -0.336177 34 1 0 1.719124 -3.757701 -1.373817 35 1 0 1.805382 -2.322068 -2.367968 36 1 0 0.250052 -2.985058 -1.916800 37 1 0 -0.558005 -2.750747 1.309431 38 1 0 0.569817 -1.914500 2.359182 39 1 0 0.975230 -3.489078 1.712841 40 1 0 -5.570830 0.655824 -0.699653 41 1 0 -5.432293 0.534507 1.065689 42 1 0 -5.530695 -0.924857 0.081023 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5311885 0.3093741 0.2250193 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1413.6813219682 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.64423386 A.U. after 16 cycles Convg = 0.6378D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000238643 0.011441755 0.002304212 2 6 0.000132070 0.000264882 -0.000340257 3 7 -0.000119160 -0.000340884 0.000389919 4 6 0.000122985 -0.000126224 -0.000591029 5 6 0.000392311 -0.000519914 0.000344936 6 6 0.000345695 -0.013353762 -0.002750215 7 6 -0.012727260 0.021203814 0.000790442 8 14 -0.003707954 -0.004272590 -0.002248726 9 6 -0.000770605 0.000264162 0.000502108 10 6 -0.000419320 0.000666861 0.000719659 11 6 0.000274527 0.000396000 0.000236084 12 14 0.003830013 -0.020191473 -0.005015911 13 6 0.000345217 0.001147875 0.000166963 14 6 0.001896736 0.000228831 0.002024351 15 6 -0.004322624 -0.001939670 -0.000887488 16 6 0.000036422 -0.000061017 -0.000114189 17 1 0.002482138 0.003559833 0.003284463 18 1 -0.000023960 0.000096872 -0.000007791 19 1 0.000004632 0.000075487 -0.000053435 20 1 0.000025885 0.000003810 0.000112884 21 1 0.012408420 0.008839294 0.005238162 22 1 -0.000141263 -0.000144576 -0.000108234 23 1 -0.000078861 -0.000069992 -0.000061185 24 1 0.000132081 0.000057658 0.000029369 25 1 -0.000146035 -0.000190095 -0.000279727 26 1 0.000236357 0.000023794 -0.000183501 27 1 -0.001462183 -0.001526622 -0.000133172 28 1 0.000163960 -0.000022849 0.000081717 29 1 -0.000525645 0.000450689 -0.000132299 30 1 -0.000003439 -0.000083670 -0.000030606 31 1 0.000074572 0.000003016 -0.000462659 32 1 0.001261612 -0.000153511 0.000595358 33 1 0.000258553 -0.000046453 -0.000364655 34 1 0.000518509 -0.000575459 -0.000128040 35 1 -0.000319456 0.000212925 -0.000263330 36 1 0.000746897 -0.000031179 0.001387583 37 1 -0.001481552 -0.005134381 -0.003666633 38 1 0.000421484 0.000445098 -0.000298877 39 1 -0.000087941 -0.000600405 -0.000127009 40 1 0.000002052 0.000006792 0.000004276 41 1 -0.000010613 0.000001469 0.000030064 42 1 -0.000003904 -0.000006191 0.000006419 ------------------------------------------------------------------- Cartesian Forces: Max 0.021203814 RMS 0.003777956 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000218( 1) 3 N 2 0.000452( 2) 1 0.001168( 42) 4 C 3 0.000568( 3) 2 0.001521( 43) 1 -0.002415( 82) 0 5 C 4 -0.000443( 4) 3 0.001355( 44) 2 -0.001129( 83) 0 6 C 1 -0.000217( 5) 2 -0.003703( 45) 3 -0.009634( 84) 0 7 C 6 0.002604( 6) 1 0.021711( 46) 2 -0.008658( 85) 0 8 Si 7 -0.004343( 7) 6 0.020407( 47) 1 0.016373( 86) 0 9 C 8 -0.000392( 8) 7 -0.002369( 48) 6 -0.000042( 87) 0 10 C 8 -0.000214( 9) 7 -0.006309( 49) 6 -0.006044( 88) 0 11 C 8 -0.000705( 10) 7 -0.000853( 50) 6 0.000233( 89) 0 12 Si 7 0.007194( 11) 6 0.052962( 51) 1 -0.086620( 90) 0 13 C 12 -0.000128( 12) 7 -0.009550( 52) 6 -0.000824( 91) 0 14 C 12 -0.001898( 13) 7 -0.010744( 53) 6 -0.007880( 92) 0 15 C 12 0.004974( 14) 7 0.030158( 54) 6 -0.025543( 93) 0 16 C 3 -0.000073( 15) 2 0.000038( 55) 1 0.000104( 94) 0 17 H 1 -0.003704( 16) 2 -0.003561( 56) 3 0.006368( 95) 0 18 H 2 0.000016( 17) 1 -0.000038( 57) 6 -0.000167( 96) 0 19 H 4 -0.000027( 18) 3 0.000095( 58) 2 -0.000136( 97) 0 20 H 5 -0.000025( 19) 4 -0.000227( 59) 3 -0.000008( 98) 0 21 H 7 0.004280( 20) 6 -0.013535( 60) 1 0.028508( 99) 0 22 H 9 -0.000043( 21) 8 -0.000463( 61) 7 -0.000007( 100) 0 23 H 9 -0.000062( 22) 8 -0.000214( 62) 7 0.000025( 101) 0 24 H 9 0.000006( 23) 8 0.000302( 63) 7 -0.000015( 102) 0 25 H 10 -0.000070( 24) 8 0.000567( 64) 7 0.000457( 103) 0 26 H 10 -0.000079( 25) 8 0.000435( 65) 7 0.000377( 104) 0 27 H 10 0.001762( 26) 8 -0.001836( 66) 7 0.001417( 105) 0 28 H 11 0.000113( 27) 8 0.000093( 67) 7 0.000267( 106) 0 29 H 11 0.000095( 28) 8 -0.001409( 68) 7 -0.000254( 107) 0 30 H 11 -0.000011( 29) 8 0.000173( 69) 7 0.000052( 108) 0 31 H 13 0.000059( 30) 12 0.000916( 70) 7 0.000266( 109) 0 32 H 13 0.000777( 31) 12 -0.001706( 71) 7 -0.001543( 110) 0 33 H 13 0.000276( 32) 12 0.000592( 72) 7 0.000387( 111) 0 34 H 14 -0.000238( 33) 12 -0.001511( 73) 7 -0.000278( 112) 0 35 H 14 0.000180( 34) 12 0.000666( 74) 7 0.000544( 113) 0 36 H 14 0.001053( 35) 12 -0.002196( 75) 7 0.000882( 114) 0 37 H 15 -0.004218( 36) 12 0.009850( 76) 7 0.001962( 115) 0 38 H 15 -0.000075( 37) 12 -0.001382( 77) 7 0.000176( 116) 0 39 H 15 0.000322( 38) 12 0.000697( 78) 7 0.000791( 117) 0 40 H 16 0.000008( 39) 3 0.000004( 79) 2 0.000003( 118) 0 41 H 16 0.000004( 40) 3 0.000062( 80) 2 -0.000016( 119) 0 42 H 16 0.000006( 41) 3 0.000010( 81) 2 0.000012( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.086619999 RMS 0.011147374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 130 on scan point 19 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00032 0.00151 0.00225 0.00373 0.00635 Eigenvalues --- 0.00864 0.01328 0.02431 0.03631 0.04164 Eigenvalues --- 0.04850 0.07348 0.07737 0.07793 0.07862 Eigenvalues --- 0.08072 0.08248 0.08259 0.08345 0.08567 Eigenvalues --- 0.09064 0.09300 0.09372 0.09525 0.09621 Eigenvalues --- 0.10524 0.11069 0.12986 0.13567 0.15871 Eigenvalues --- 0.17164 0.17780 0.17885 0.18323 0.18747 Eigenvalues --- 0.18855 0.19527 0.19724 0.19940 0.20183 Eigenvalues --- 0.20627 0.21066 0.21772 0.22111 0.22761 Eigenvalues --- 0.23251 0.24454 0.26576 0.28356 0.29294 Eigenvalues --- 0.29956 0.30200 0.30302 0.30684 0.31178 Eigenvalues --- 0.31618 0.31721 0.31913 0.32373 0.32602 Eigenvalues --- 0.33087 0.33185 0.33335 0.33696 0.33903 Eigenvalues --- 0.34059 0.34218 0.34476 0.35113 0.35159 Eigenvalues --- 0.35553 0.36050 0.36405 0.36894 0.37617 Eigenvalues --- 0.38115 0.38351 0.38382 0.38407 0.38448 Eigenvalues --- 0.38481 0.38508 0.38532 0.38595 0.38623 Eigenvalues --- 0.38676 0.38822 0.39040 0.39276 0.39290 Eigenvalues --- 0.39491 0.39819 0.40172 0.40605 0.40780 Eigenvalues --- 0.40883 0.41172 0.41251 0.41312 0.41611 Eigenvalues --- 0.42969 0.43891 0.45843 0.47260 0.49081 Eigenvalues --- 0.50338 0.51764 0.52512 0.55637 0.56559 Eigenvalues --- 0.61534 0.66760 0.68671 0.76552 0.83401 Eigenvalues --- 1.01736 2.14835 3.48577 24.157081000.00000 RFO step: Lambda=-1.76288255D-02. Linear search not attempted -- first point. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.151 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57799 -0.00022 0.00000 0.00027 0.00027 2.57827 r2 2.53667 0.00045 0.00000 -0.00037 -0.00037 2.53630 r3 2.53831 0.00057 0.00000 0.00019 0.00019 2.53850 r4 2.57821 -0.00044 0.00000 -0.00039 -0.00039 2.57782 r5 2.65449 -0.00022 0.00000 -0.00041 -0.00041 2.65408 r6 2.89339 0.00260 0.00000 0.00032 0.00032 2.89371 r7 3.66775 -0.00434 0.00000 0.00160 0.00160 3.66935 r8 3.59306 -0.00039 0.00000 0.00029 0.00029 3.59336 r9 3.55886 -0.00021 0.00000 0.00007 0.00007 3.55892 r10 3.55656 -0.00070 0.00000 -0.00059 -0.00059 3.55597 r11 3.70072 0.00719 0.00000 0.00110 0.00110 3.70182 r12 3.55196 -0.00013 0.00000 -0.00006 -0.00006 3.55190 r13 3.57103 -0.00190 0.00000 -0.00048 -0.00048 3.57055 r14 3.56542 0.00497 0.00000 0.00148 0.00148 3.56690 r15 2.82628 -0.00007 0.00000 -0.00003 -0.00003 2.82625 r16 2.01086 -0.00370 0.00000 -0.00056 -0.00056 2.01030 r17 2.01945 0.00002 0.00000 0.00002 0.00002 2.01947 r18 2.02123 -0.00003 0.00000 -0.00002 -0.00002 2.02121 r19 2.00831 -0.00002 0.00000 -0.00007 -0.00007 2.00824 r20 2.08236 0.00428 0.00000 0.00090 0.00090 2.08327 r21 2.05471 -0.00004 0.00000 -0.00011 -0.00011 2.05460 r22 2.05504 -0.00006 0.00000 0.00008 0.00008 2.05512 r23 2.05623 0.00001 0.00000 -0.00004 -0.00004 2.05619 r24 2.05620 -0.00007 0.00000 -0.00008 -0.00008 2.05611 r25 2.05714 -0.00008 0.00000 -0.00012 -0.00012 2.05702 r26 2.04437 0.00176 0.00000 0.00019 0.00019 2.04456 r27 2.05610 0.00011 0.00000 0.00007 0.00007 2.05617 r28 2.05536 0.00009 0.00000 0.00003 0.00003 2.05539 r29 2.05671 -0.00001 0.00000 -0.00015 -0.00015 2.05656 r30 2.05857 0.00006 0.00000 -0.00002 -0.00002 2.05855 r31 2.05111 0.00078 0.00000 0.00020 0.00020 2.05132 r32 2.04994 0.00028 0.00000 -0.00011 -0.00011 2.04983 r33 2.05726 -0.00024 0.00000 -0.00009 -0.00009 2.05717 r34 2.05777 0.00018 0.00000 -0.00003 -0.00003 2.05774 r35 2.05161 0.00105 0.00000 0.00035 0.00035 2.05196 r36 2.04981 -0.00422 0.00000 -0.00188 -0.00188 2.04793 r37 2.05713 -0.00008 0.00000 0.00064 0.00064 2.05777 r38 2.05661 0.00032 0.00000 0.00037 0.00037 2.05698 r39 2.03941 0.00001 0.00000 -0.00003 -0.00003 2.03938 r40 2.03942 0.00000 0.00000 0.00002 0.00002 2.03944 r41 2.03638 0.00001 0.00000 0.00002 0.00002 2.03640 a1 2.11947 0.00117 0.00000 0.00033 0.00033 2.11980 a2 2.08089 0.00152 0.00000 -0.00019 -0.00019 2.08070 a3 2.12150 0.00136 0.00000 -0.00018 -0.00018 2.12131 a4 2.11929 -0.00370 0.00000 0.00016 0.00016 2.11945 a5 2.12849 0.02171 0.00000 0.00343 0.00343 2.13192 a6 2.04739 0.02041 0.00000 -0.00060 -0.00060 2.04680 a7 1.93500 -0.00237 0.00000 -0.00046 -0.00046 1.93454 a8 1.91333 -0.00631 0.00000 -0.00014 -0.00014 1.91319 a9 1.91594 -0.00085 0.00000 0.00271 0.00271 1.91865 a10 1.96310 0.05296 0.00000 0.00831 0.00831 1.97141 a11 1.98593 -0.00955 0.00000 -0.00210 -0.00210 1.98383 a12 1.90757 -0.01074 0.00000 -0.00527 -0.00527 1.90230 a13 1.91448 0.03016 0.00000 0.00727 0.00727 1.92174 a14 2.11391 0.00004 0.00000 0.00001 0.00001 2.11392 a15 2.05213 -0.00356 0.00000 -0.00090 -0.00090 2.05123 a16 2.12239 -0.00004 0.00000 -0.00027 -0.00027 2.12211 a17 2.03748 0.00010 0.00000 0.00003 0.00003 2.03751 a18 2.05201 -0.00023 0.00000 -0.00002 -0.00002 2.05199 a19 1.81402 -0.01354 0.00000 -0.00354 -0.00354 1.81048 a20 1.89226 -0.00046 0.00000 0.00050 0.00050 1.89276 a21 1.98952 -0.00021 0.00000 -0.00129 -0.00129 1.98823 a22 1.97045 0.00030 0.00000 0.00088 0.00088 1.97133 a23 1.88874 0.00057 0.00000 0.00010 0.00010 1.88885 a24 1.96061 0.00043 0.00000 0.00118 0.00118 1.96179 a25 1.99031 -0.00184 0.00000 -0.00128 -0.00128 1.98903 a26 1.92808 0.00009 0.00000 -0.00105 -0.00105 1.92703 a27 1.95143 -0.00141 0.00000 -0.00032 -0.00032 1.95112 a28 1.96223 0.00017 0.00000 0.00078 0.00078 1.96301 a29 1.86991 0.00092 0.00000 0.00024 0.00024 1.87015 a30 1.98286 -0.00171 0.00000 -0.00207 -0.00207 1.98078 a31 1.97786 0.00059 0.00000 0.00175 0.00175 1.97961 a32 1.90014 -0.00151 0.00000 0.00066 0.00066 1.90080 a33 1.92621 0.00067 0.00000 0.00026 0.00026 1.92647 a34 2.03001 -0.00220 0.00000 -0.00183 -0.00183 2.02818 a35 2.00892 0.00985 0.00000 0.00689 0.00689 2.01581 a36 1.93016 -0.00138 0.00000 -0.00358 -0.00358 1.92657 a37 1.90404 0.00070 0.00000 -0.00095 -0.00095 1.90310 a38 1.90243 0.00000 0.00000 -0.00013 -0.00013 1.90230 a39 1.90266 0.00006 0.00000 0.00004 0.00004 1.90270 a40 1.89878 0.00001 0.00000 0.00008 0.00008 1.89886 d1 -0.00161 -0.00241 0.00000 0.00228 0.00228 0.00067 d2 0.00565 -0.00113 0.00000 -0.00171 -0.00171 0.00394 d3 -0.01786 -0.00963 0.00000 -0.00029 -0.00029 -0.01814 d4 3.12004 -0.00866 0.00000 -0.00311 -0.00311 3.11693 d6 5.39804 -0.00004 0.00000 -0.00335 -0.00335 5.39468 d7 3.38496 -0.00604 0.00000 -0.00279 -0.00279 3.38217 d8 1.24082 0.00023 0.00000 -0.00251 -0.00251 1.23832 d10 3.46548 -0.00082 0.00000 -0.01279 -0.01279 3.45269 d11 1.40897 -0.00788 0.00000 -0.01376 -0.01376 1.39522 d12 5.54276 -0.02554 0.00000 -0.01610 -0.01610 5.52666 d13 3.14385 0.00010 0.00000 0.00271 0.00271 3.14656 d14 3.14686 0.00637 0.00000 0.00429 0.00429 3.15116 d15 3.12859 -0.00017 0.00000 -0.00006 -0.00006 3.12853 d16 3.15100 -0.00014 0.00000 -0.00202 -0.00202 3.14897 d17 3.14971 -0.00001 0.00000 -0.00203 -0.00203 3.14768 d18 7.65646 0.02851 0.00000 0.02889 0.02889 7.68535 d19 3.77035 -0.00001 0.00000 0.00030 0.00030 3.77065 d20 1.71049 0.00003 0.00000 0.00142 0.00142 1.71191 d21 5.83129 -0.00002 0.00000 0.00165 0.00165 5.83294 d22 2.78244 0.00046 0.00000 -0.00183 -0.00183 2.78061 d23 0.72793 0.00038 0.00000 -0.00275 -0.00275 0.72518 d24 4.86005 0.00142 0.00000 -0.00239 -0.00239 4.85767 d25 3.15043 0.00027 0.00000 0.00316 0.00316 3.15359 d26 1.06787 -0.00025 0.00000 0.00405 0.00405 1.07193 d27 5.24122 0.00005 0.00000 0.00299 0.00299 5.24421 d28 3.12699 0.00027 0.00000 0.00466 0.00466 3.13165 d29 1.06989 -0.00154 0.00000 0.00583 0.00583 1.07572 d30 5.18401 0.00039 0.00000 0.00615 0.00615 5.19016 d31 3.08817 -0.00028 0.00000 -0.00431 -0.00431 3.08386 d32 1.04729 0.00054 0.00000 -0.00528 -0.00528 1.04201 d33 5.19555 0.00088 0.00000 -0.00435 -0.00435 5.19120 d34 1.12971 0.00196 0.00000 -0.00279 -0.00279 1.12693 d35 -1.00143 0.00018 0.00000 -0.00410 -0.00410 -1.00553 d36 3.23277 0.00079 0.00000 0.00066 0.00066 3.23343 d37 -2.07849 0.00000 0.00000 -0.00640 -0.00640 -2.08489 d38 2.09532 -0.00002 0.00000 -0.00625 -0.00625 2.08907 d39 0.00852 0.00001 0.00000 -0.00663 -0.00663 0.00190 d5 9.60459 0.01637 0.00000 0.01876 0.01876 9.62335 d9 6.02139 -0.08662 0.00000 0.00000 0.00000 6.02139 Item Value Threshold Converged? Maximum Force 0.052962 0.002500 NO RMS Force 0.007890 0.001667 NO Maximum Displacement 0.028892 0.010000 NO RMS Displacement 0.004583 0.006667 YES Predicted change in Energy=-2.487680D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.364360( 1) 3 3 N 2 1.342151( 2) 1 121.456( 42) 4 4 C 3 1.343315( 3) 2 119.215( 43) 1 0.038( 82) 0 5 5 C 4 1.364125( 4) 3 121.542( 44) 2 0.226( 83) 0 6 6 C 1 1.404480( 5) 2 121.436( 45) 3 -1.040( 84) 0 7 7 C 6 1.531287( 6) 1 122.150( 46) 2 178.587( 85) 0 8 8 Si 7 1.941735( 7) 6 117.273( 47) 1 551.378( 86) 0 9 9 C 8 1.901523( 8) 7 110.841( 48) 6 309.093( 87) 0 10 10 C 8 1.883302( 9) 7 109.618( 49) 6 193.784( 88) 0 11 11 C 8 1.881740( 10) 7 109.930( 50) 6 70.950( 89) 0 12 12 Si 7 1.958920( 11) 6 112.953( 51) 1 345.000( 90) 0 13 13 C 12 1.879584( 12) 7 113.665( 52) 6 197.825( 91) 0 14 14 C 12 1.889455( 13) 7 108.994( 53) 6 79.940( 92) 0 15 15 C 12 1.887520( 14) 7 110.108( 54) 6 316.654( 93) 0 16 16 C 3 1.495588( 15) 2 121.119( 55) 1 180.285( 94) 0 17 17 H 1 1.063808( 16) 2 117.527( 56) 3 180.548( 95) 0 18 18 H 2 1.068656( 17) 1 121.588( 57) 6 179.251( 96) 0 19 19 H 4 1.069581( 18) 3 116.741( 58) 2 180.423( 97) 0 20 20 H 5 1.062714( 19) 4 117.570( 59) 3 180.349( 98) 0 21 21 H 7 1.102417( 20) 6 103.733( 60) 1 440.338( 99) 0 22 22 H 9 1.087248( 21) 8 108.447( 61) 7 216.042(100) 0 23 23 H 9 1.087521( 22) 8 113.917( 62) 7 98.085(101) 0 24 24 H 9 1.088088( 23) 8 112.949( 63) 7 334.203(102) 0 25 25 H 10 1.088048( 24) 8 108.223( 64) 7 159.317(103) 0 26 26 H 10 1.088529( 25) 8 112.403( 65) 7 41.550(104) 0 27 27 H 10 1.081935( 26) 8 113.963( 66) 7 278.324(105) 0 28 28 H 11 1.088079( 27) 8 110.411( 67) 7 180.687(106) 0 29 29 H 11 1.087665( 28) 8 111.791( 68) 7 61.417(107) 0 30 30 H 11 1.088286( 29) 8 112.472( 69) 7 300.471(108) 0 31 31 H 13 1.089335( 30) 12 107.152( 70) 7 179.430(109) 0 32 32 H 13 1.085509( 31) 12 113.491( 71) 7 61.634(110) 0 33 33 H 13 1.084724( 32) 12 113.424( 72) 7 297.374(111) 0 34 34 H 14 1.088609( 33) 12 108.908( 73) 7 176.692(112) 0 35 35 H 14 1.088910( 34) 12 110.379( 74) 7 59.703(113) 0 36 36 H 14 1.085853( 35) 12 116.206( 75) 7 297.434(114) 0 37 37 H 15 1.083719( 36) 12 115.497( 76) 7 64.568(115) 0 38 38 H 15 1.088922( 37) 12 110.385( 77) 7 -57.613(116) 0 39 39 H 15 1.088505( 38) 12 109.039( 78) 7 185.262(117) 0 40 40 H 16 1.079193( 39) 3 108.994( 79) 2 -119.456(118) 0 41 41 H 16 1.079225( 40) 3 109.017( 80) 2 119.695(119) 0 42 42 H 16 1.077616( 41) 3 108.797( 81) 2 0.109(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.364360 3 7 0 1.144916 0.000000 2.064743 4 6 0 2.316046 0.000786 1.406754 5 6 0 2.368729 0.006164 0.043658 6 6 0 1.198144 0.021742 -0.732491 7 6 0 1.218028 -0.009876 -2.263322 8 14 0 2.931145 -0.315584 -3.124778 9 6 0 4.251355 0.872698 -2.445942 10 6 0 2.801023 0.101368 -4.956730 11 6 0 3.472381 -2.098484 -2.861579 12 14 0 -0.498951 -0.546655 -3.038706 13 6 0 -0.376644 -1.104335 -4.829479 14 6 0 -1.665907 0.939364 -3.036990 15 6 0 -1.213235 -2.009643 -2.083617 16 6 0 1.136134 -0.006366 3.560292 17 1 0 -0.943335 0.009023 -0.491654 18 1 0 -0.910308 -0.004625 1.924131 19 1 0 3.203486 -0.006297 2.003750 20 1 0 3.329030 0.000731 -0.411485 21 1 0 1.009068 1.034071 -2.549387 22 1 0 4.913546 1.153332 -3.261329 23 1 0 4.885292 0.435291 -1.678152 24 1 0 3.829597 1.795070 -2.051880 25 1 0 3.804334 0.283234 -5.336389 26 1 0 2.226518 1.008404 -5.135961 27 1 0 2.372020 -0.689251 -5.557946 28 1 0 4.437885 -2.275208 -3.331140 29 1 0 2.768130 -2.802906 -3.298426 30 1 0 3.574482 -2.350984 -1.807926 31 1 0 -1.379844 -1.385433 -5.147637 32 1 0 0.255003 -1.976049 -4.969012 33 1 0 -0.036176 -0.324135 -5.501784 34 1 0 -2.598714 0.655926 -3.521348 35 1 0 -1.242287 1.754827 -3.621191 36 1 0 -1.925862 1.343799 -2.063372 37 1 0 -1.474934 -1.809721 -1.051148 38 1 0 -0.513316 -2.843815 -2.088350 39 1 0 -2.117258 -2.352732 -2.583493 40 1 0 1.633555 0.881949 3.918240 41 1 0 1.641807 -0.892884 3.911157 42 1 0 0.113980 -0.012401 3.901497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364360 0.000000 3 N 2.360932 1.342151 0.000000 4 C 2.709802 2.316434 1.343315 0.000000 5 C 2.369139 2.712042 2.362741 1.364125 0.000000 6 C 1.404480 2.415120 2.797825 2.413817 1.404606 7 C 2.570276 3.826718 4.328695 3.830825 2.578086 8 Si 4.295980 5.370621 5.497394 4.584019 3.234010 9 C 4.981792 5.775294 5.545976 4.398741 3.239332 10 C 5.694311 6.914635 7.214849 6.382731 5.019942 11 C 4.964846 5.858296 5.838611 4.895173 3.753397 12 Si 3.127542 4.464837 5.389464 5.290181 4.246194 13 C 4.968429 6.302782 7.145978 6.882040 5.702433 14 C 3.589005 4.798910 5.900069 6.040177 5.161351 15 C 3.138800 4.171229 5.177687 5.355404 4.628093 16 C 3.737181 2.472440 1.495588 2.455599 3.726415 17 H 1.063808 2.082007 3.300916 3.771948 3.355046 18 H 2.128606 1.068656 2.060034 3.267579 3.779998 19 H 3.778541 3.266677 2.059483 1.069581 2.130478 20 H 3.354364 3.773071 3.301827 2.081377 1.062714 21 H 2.930341 4.171923 4.730535 4.292660 3.103088 22 H 6.009108 6.846175 6.625692 5.465013 4.326086 23 H 5.183797 5.771692 5.309346 4.038127 3.079264 24 H 4.700883 5.436800 5.232244 4.180006 3.118589 25 H 6.559743 7.710591 7.869529 6.911206 5.575180 26 H 5.687913 6.944669 7.350978 6.620456 5.277609 27 H 6.082131 7.349821 7.751532 6.999024 5.644606 28 H 5.997323 6.849752 6.718316 5.668332 4.568952 29 H 5.137941 6.104130 6.265357 5.495798 4.384053 30 H 4.644636 5.326110 5.140767 4.177159 3.230843 31 H 5.506502 6.799228 7.766098 7.651226 6.552701 32 H 5.353585 6.639382 7.360056 6.986141 5.789979 33 H 5.511443 6.873886 7.665010 7.305233 6.053478 34 H 4.425318 5.572584 6.756435 6.990727 6.148735 35 H 4.211380 5.429403 6.411553 6.404579 5.434002 36 H 3.126059 4.155008 5.317595 5.642628 4.967128 37 H 2.560358 3.359345 4.455052 4.867315 4.389736 38 H 3.565387 4.502442 5.299547 5.320977 4.579740 39 H 4.085654 5.060007 6.146807 6.412122 5.708799 40 H 4.335775 3.157315 2.109989 2.747690 4.039786 41 H 4.334734 3.158947 2.110305 2.743224 4.036614 42 H 3.903181 2.539726 2.106334 3.327613 4.468463 6 7 8 9 10 6 C 0.000000 7 C 1.531287 0.000000 8 Si 2.973234 1.941735 0.000000 9 C 3.603074 3.164390 1.901523 0.000000 10 C 4.518823 3.126131 1.883302 3.000411 0.000000 11 C 3.768359 3.130863 1.881740 3.099594 3.111226 12 Si 2.919218 1.958920 3.438948 4.993129 3.871509 13 C 4.531371 3.213406 3.803893 5.568508 3.401100 14 C 3.788870 3.133161 4.766077 5.947081 4.933670 15 C 3.430280 3.153158 4.596710 6.188774 5.368931 16 C 4.293323 5.824192 6.928770 6.822918 8.678890 17 H 2.155017 2.794755 4.695775 5.616937 5.828005 18 H 3.391741 4.697298 6.351767 6.819824 7.818661 19 H 3.392520 4.706374 5.145059 4.655150 6.972936 20 H 2.155031 2.808157 2.760495 2.397922 4.576917 21 H 2.088462 1.102417 2.418062 3.247948 3.142664 22 H 4.634623 4.000741 2.471087 1.087248 2.905816 23 H 3.828885 3.740244 2.544648 1.087521 3.899327 24 H 3.436572 3.181640 2.532428 1.088088 3.516354 25 H 5.296838 4.027236 2.451992 2.983619 1.088048 26 H 4.628348 3.210296 2.508844 3.369656 1.088529 27 H 5.016824 3.556374 2.524392 3.956786 1.081935 28 H 4.746038 4.079147 2.480519 3.275314 3.312094 29 H 4.126442 3.357868 2.498700 4.054227 3.344527 30 H 3.526099 3.352768 2.508154 3.355198 4.065370 31 H 5.302800 4.118297 4.880693 6.641439 4.441472 32 H 4.777949 3.480518 3.649668 5.518339 3.286035 33 H 4.938557 3.487036 3.802002 5.399398 2.920246 34 H 4.753529 4.073504 5.628537 6.937358 5.614714 35 H 4.159793 3.318303 4.685143 5.686780 4.567926 36 H 3.643967 3.428769 5.241245 6.206956 5.679665 37 H 3.255940 3.458446 5.093714 6.475431 6.098331 38 H 3.602620 3.325564 4.396640 6.053299 5.280771 39 H 4.478418 4.088473 5.470771 7.140137 5.987015 40 H 4.749614 6.259371 7.260987 6.881553 8.985398 41 H 4.753614 6.251679 7.176354 7.095050 8.998430 42 H 4.759245 6.262900 7.576073 7.628319 9.257501 11 12 13 14 15 11 C 0.000000 12 Si 4.267438 0.000000 13 C 4.435758 1.879584 0.000000 14 C 5.971708 1.889455 3.008641 0.000000 15 C 4.750591 1.887520 3.009855 3.132168 0.000000 16 C 7.146708 6.819985 8.595481 7.229798 6.433224 17 H 5.436605 2.644565 4.514136 2.804707 2.584996 18 H 6.818741 5.009267 6.863338 5.106346 4.491537 19 H 5.302922 6.279043 7.792049 7.072080 6.342507 20 H 3.229585 4.674972 5.871274 5.720463 5.241164 21 H 3.997284 2.238805 3.419327 2.720701 3.797337 22 H 3.579255 5.677556 5.961733 6.586753 6.994917 23 H 3.133183 5.639627 6.323708 6.709600 6.582867 24 H 3.992867 5.019346 5.814987 5.648295 6.317200 25 H 3.450719 4.948366 4.434285 5.970031 6.404203 26 H 4.046942 3.774238 3.366608 4.422829 5.500665 27 H 3.235294 3.822222 2.873693 5.031149 5.164151 28 H 1.088079 5.238870 5.176451 6.904800 5.793272 29 H 1.087665 3.978938 3.888299 5.808065 4.237487 30 H 1.088286 4.622043 5.127895 6.308618 4.807781 31 H 5.410969 2.434566 1.089335 3.152990 3.131392 32 H 3.848088 2.517478 1.085509 3.990267 3.237646 33 H 4.735923 2.516035 1.084724 3.213668 3.988769 34 H 6.699273 2.467417 3.122070 1.088609 3.330447 35 H 6.136213 2.487701 3.222438 1.088910 4.066475 36 H 6.451936 2.561477 4.005594 1.085853 3.428385 37 H 5.276075 2.549169 3.997448 3.396691 1.083719 38 H 4.127854 2.486026 3.249347 4.067042 1.088922 39 H 5.602324 2.467398 3.103656 3.353696 1.088505 40 H 7.630872 7.415361 9.192867 7.698375 7.244847 41 H 7.118597 7.280337 8.973158 7.910427 6.733182 42 H 7.833887 6.987669 8.812660 7.226095 6.447640 16 17 18 19 20 16 C 0.000000 17 H 4.554416 0.000000 18 H 2.620106 2.416050 0.000000 19 H 2.587811 4.839773 4.114565 0.000000 20 H 4.536943 4.273125 4.840157 2.418505 0.000000 21 H 6.198939 3.016101 4.977475 5.160319 3.319735 22 H 7.883417 6.579027 7.883346 5.655979 3.458438 23 H 6.456976 5.963419 6.838052 4.071839 2.053105 24 H 6.480463 5.329648 6.443157 4.481637 2.482160 25 H 9.292691 6.788741 8.661747 7.370379 4.955846 26 H 8.822897 5.711069 7.791714 7.277331 4.954958 27 H 9.226918 6.094791 8.199017 7.637867 5.279963 28 H 7.971263 6.499070 7.834321 5.927288 3.864433 29 H 7.584594 5.436900 6.973979 6.010293 4.063179 30 H 6.345120 5.264302 6.288640 4.490442 2.746063 31 H 9.168425 4.879880 7.220596 8.605304 6.821003 32 H 8.798015 5.042147 7.263599 7.822587 5.841947 33 H 9.143114 5.102483 7.484011 8.181043 6.110753 34 H 8.033514 3.512521 5.739362 8.039326 6.725970 35 H 7.767393 3.595998 5.827219 7.382846 5.854571 36 H 6.544033 2.284137 4.330101 6.683895 5.669784 37 H 5.597781 1.975718 3.525544 5.871316 5.173488 38 H 6.532914 3.297429 4.931390 6.213808 5.066255 39 H 7.337309 3.366270 5.223889 7.406677 6.318106 40 H 1.079193 5.181653 3.351675 2.630387 4.732620 41 H 1.079225 5.184703 3.354187 2.619748 4.725516 42 H 1.077616 4.518645 2.226927 3.625814 5.379454 21 22 23 24 25 21 H 0.000000 22 H 3.970646 0.000000 23 H 4.017798 1.738629 0.000000 24 H 2.963447 1.746293 1.761580 0.000000 25 H 4.018040 2.508645 3.817629 3.615839 0.000000 26 H 2.858882 3.279538 4.399316 3.563742 1.748012 27 H 3.725440 3.889591 4.757514 4.537498 1.745376 28 H 4.829001 3.462082 3.206142 4.309720 3.311803 29 H 4.286928 4.500667 4.194471 4.880776 3.840739 30 H 4.311579 4.023146 3.081947 4.161054 4.409308 31 H 4.279230 7.043454 7.389472 6.843800 5.449383 32 H 3.934973 5.866108 6.171215 5.958919 4.223396 33 H 3.413782 5.630479 6.278355 5.597953 3.891756 34 H 3.755501 7.533198 7.710797 6.691799 6.665755 35 H 2.595545 6.195610 6.562301 5.309272 5.529545 36 H 2.990979 6.946142 6.882267 5.773135 6.683755 37 H 4.062283 7.380871 6.773897 6.491074 7.114381 38 H 4.191445 6.841337 6.329752 6.354643 6.242619 39 H 4.609286 7.885693 7.591338 7.269936 7.042159 40 H 6.499487 7.897987 6.487904 6.426408 9.524647 41 H 6.771422 8.144681 6.597319 6.897053 9.569582 42 H 6.596225 8.700623 7.355156 7.246755 9.952118 26 27 28 29 30 26 H 0.000000 27 H 1.755357 0.000000 28 H 4.350820 3.426620 0.000000 29 H 4.265673 3.119275 1.751461 0.000000 30 H 4.917145 4.274333 1.752537 1.753861 0.000000 31 H 4.328561 3.837904 6.159328 4.757573 6.052380 32 H 3.580740 2.546459 4.502068 3.128954 4.599128 33 H 2.651277 2.436364 5.341872 4.343181 5.548834 34 H 5.100400 5.537637 7.625053 6.388757 7.077123 35 H 3.858015 4.773652 6.970629 6.079519 6.583835 36 H 5.176442 5.900604 7.429786 6.383892 6.631023 37 H 6.190983 6.030401 6.354248 4.903087 5.134421 38 H 5.624430 5.000541 5.136363 3.497691 4.126937 39 H 6.056461 5.636325 6.598096 4.957903 5.744337 40 H 9.074478 9.633904 8.389601 8.182034 6.856240 41 H 9.263214 9.499400 7.885412 7.542869 6.210410 42 H 9.337050 9.748740 8.725106 8.165189 7.074005 31 32 33 34 35 31 H 0.000000 32 H 1.747415 0.000000 33 H 1.748490 1.759957 0.000000 34 H 2.880557 4.143274 3.383674 0.000000 35 H 3.494309 4.240039 3.051790 1.748555 0.000000 36 H 4.154460 4.921412 4.263285 1.746881 1.750148 37 H 4.119500 4.286024 4.907663 3.666631 4.400596 38 H 3.498140 3.105083 4.269424 4.318628 4.901888 39 H 2.838006 3.385293 4.118559 3.188008 4.326018 40 H 9.818947 9.436726 9.642588 8.562164 8.116367 41 H 9.562151 9.052837 9.578234 8.696146 8.489090 42 H 9.273810 9.086348 9.409645 7.931204 7.845597 36 37 38 39 40 36 H 0.000000 37 H 3.342547 0.000000 38 H 4.419505 1.752098 0.000000 39 H 3.737847 1.748005 1.748988 0.000000 40 H 6.975847 6.450009 7.387117 8.173390 0.000000 41 H 7.309310 5.931201 6.666691 7.644750 1.774867 42 H 6.448248 5.503063 6.654973 7.246425 1.763307 41 42 41 H 0.000000 42 H 1.763406 0.000000 Interatomic angles: C1-C2-N3=121.4555 C2-N3-C4=119.2154 N3-C4-C5=121.5423 C2-C1-C6=121.4355 C1-C6-C7=122.1502 C6-C7-Si8=117.2728 C7-Si8-C9=110.8411 C7-Si8-C10=109.6177 C9-Si8-C10=104.8851 C7-Si8-C11=109.9304 C9-Si8-C11=110.0267 C10-Si8-C11=111.4503 C6-C7-Si12=112.9533 Si8-C7-Si12=123.6795 C7-Si12-C13=113.6649 C7-Si12-C14=108.9938 C13-Si12-C14=105.9266 C7-Si12-C15=110.1078 C13-Si12-C15=106.0661 C14-Si12-C15=112.0496 C2-N3-C16=121.1188 C4-N3-C16=119.6653 C2-C1-H17=117.5269 C6-C1-H17=121.0182 C1-C2-H18=121.588 N3-C2-H18=116.9558 N3-C4-H19=116.7407 C5-C4-H19=121.7167 C4-C5-H20=117.5704 C6-C7-H21=103.733 Si8-C7-H21=101.607 Si12-C7-H21= 89.4635 Si8-C9-H22=108.447 Si8-C9-H23=113.917 H22-C9-H23=106.1561 Si8-C9-H24=112.9489 H22-C9-H24=106.7908 H23-C9-H24=108.1323 Si8-C10-H25=108.223 Si8-C10-H26=112.4025 H25-C10-H26=106.8546 Si8-C10-H27=113.9631 H25-C10-H27=107.0903 H26-C10-H27=107.947 Si8-C11-H28=110.4108 Si8-C11-H29=111.7907 H28-C11-H29=107.2194 Si8-C11-H30=112.4721 H28-C11-H30=107.2705 H29-C11-H30=107.4178 Si12-C13-H31=107.1517 Si12-C13-H32=113.4906 H31-C13-H32=106.9247 Si12-C13-H33=113.4236 H31-C13-H33=107.0759 H32-C13-H33=108.3783 Si12-C14-H34=108.9076 Si12-C14-H35=110.3785 H34-C14-H35=106.8358 Si12-C14-H36=116.2062 H34-C14-H36=106.9047 H35-C14-H36=107.1729 Si12-C15-H37=115.4973 Si12-C15-H38=110.3845 H37-C15-H38=107.4982 Si12-C15-H39=109.0394 H37-C15-H39=107.1639 H38-C15-H39=106.8805 N3-C16-H40=108.9936 N3-C16-H41=109.0168 H40-C16-H41=110.6314 N3-C16-H42=108.7969 H40-C16-H42=109.6813 H41-C16-H42=109.688 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.651285 -1.136765 -0.244691 2 6 0 -3.010680 -1.108850 -0.131804 3 7 0 -3.678474 0.047242 0.005571 4 6 0 -2.992214 1.201740 0.031591 5 6 0 -1.633130 1.226773 -0.082883 6 6 0 -0.891785 0.044643 -0.243795 7 6 0 0.636562 0.030897 -0.337643 8 14 0 1.564625 1.699876 0.013844 9 6 0 0.826538 3.115053 -1.019738 10 6 0 3.352684 1.562356 -0.561272 11 6 0 1.461164 2.117902 1.845645 12 14 0 1.407601 -1.735485 0.012732 13 6 0 3.240291 -1.689911 0.427469 14 6 0 1.254767 -2.793252 -1.545411 15 6 0 0.555884 -2.532558 1.496640 16 6 0 -5.168295 0.068630 0.135032 17 1 0 -1.186903 -2.086917 -0.359782 18 1 0 -3.591924 -2.005528 -0.144041 19 1 0 -3.563176 2.098445 0.149591 20 1 0 -1.154007 2.174729 -0.048522 21 1 0 0.831447 -0.108916 -1.413651 22 1 0 1.633576 3.778744 -1.320259 23 1 0 0.113646 3.731769 -0.477384 24 1 0 0.348046 2.768275 -1.933372 25 1 0 3.742540 2.568101 -0.703886 26 1 0 3.442634 1.050429 -1.517690 27 1 0 4.004569 1.065870 0.145219 28 1 0 1.968681 3.058541 2.049463 29 1 0 1.935066 1.356434 2.460949 30 1 0 0.434500 2.223279 2.190931 31 1 0 3.553764 -2.716897 0.611005 32 1 0 3.466579 -1.125004 1.326360 33 1 0 3.855815 -1.308515 -0.380177 34 1 0 1.735872 -3.753606 -1.368416 35 1 0 1.781830 -2.324616 -2.375056 36 1 0 0.245075 -3.003738 -1.884958 37 1 0 -0.495907 -2.758159 1.365159 38 1 0 0.646610 -1.894132 2.374099 39 1 0 1.058042 -3.468777 1.733650 40 1 0 -5.583924 0.635333 -0.683966 41 1 0 -5.432724 0.516888 1.080477 42 1 0 -5.534588 -0.944158 0.098353 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5329404 0.3084802 0.2249244 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1413.4892427607 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.64662486 A.U. after 11 cycles Convg = 0.7836D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000042229 0.010709545 0.001527428 2 6 0.000100332 0.000111281 -0.000207315 3 7 -0.000213726 -0.000309181 0.000330304 4 6 0.000091145 -0.000036361 -0.000497233 5 6 0.000278310 -0.000266070 0.000289627 6 6 0.000774330 -0.014172741 -0.002083031 7 6 -0.011674593 0.020918995 0.000187717 8 14 -0.003392293 -0.003846367 -0.002116321 9 6 -0.000581910 0.000205189 0.000464728 10 6 -0.000332391 0.000533419 0.000590229 11 6 0.000205721 0.000339954 0.000225611 12 14 0.003775748 -0.018229446 -0.003557213 13 6 0.000211785 0.001232955 0.000047735 14 6 0.001569413 0.000085141 0.001723112 15 6 -0.002921645 -0.001800129 -0.001446519 16 6 0.000062495 0.000011037 -0.000093902 17 1 0.001544203 0.002160551 0.002251791 18 1 -0.000022571 0.000072556 -0.000031309 19 1 0.000007743 0.000028578 -0.000042303 20 1 -0.000112099 -0.000113857 0.000263929 21 1 0.010875879 0.007360485 0.004537866 22 1 -0.000172612 -0.000102694 -0.000152112 23 1 0.000010649 -0.000049681 -0.000095424 24 1 0.000134843 0.000087170 -0.000060105 25 1 -0.000089520 -0.000174623 -0.000221627 26 1 0.000257266 0.000018647 -0.000130135 27 1 -0.001215204 -0.001258567 -0.000093252 28 1 0.000130948 -0.000051834 0.000069908 29 1 -0.000485274 0.000375300 -0.000088635 30 1 -0.000043753 -0.000055180 0.000014375 31 1 0.000063375 0.000007464 -0.000374652 32 1 0.001086119 -0.000116370 0.000524452 33 1 0.000131243 -0.000115058 -0.000289732 34 1 0.000409557 -0.000441327 -0.000093625 35 1 -0.000315340 0.000211701 -0.000244884 36 1 0.000678170 -0.000092112 0.001163996 37 1 -0.001093945 -0.003362255 -0.002106489 38 1 0.000275627 0.000476367 -0.000165414 39 1 -0.000039024 -0.000341435 -0.000053435 40 1 0.000006417 0.000012252 0.000019394 41 1 -0.000022535 -0.000005261 0.000015604 42 1 0.000004889 -0.000018040 -0.000003134 ------------------------------------------------------------------- Cartesian Forces: Max 0.020918995 RMS 0.003496681 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000044( 1) 3 N 2 0.000235( 2) 1 0.001524( 42) 4 C 3 0.000224( 3) 2 0.001147( 43) 1 -0.001906( 82) 0 5 C 4 -0.000548( 4) 3 0.000868( 44) 2 -0.000815( 83) 0 6 C 1 0.000295( 5) 2 -0.001394( 45) 3 -0.006450( 84) 0 7 C 6 0.001669( 6) 1 0.013714( 46) 2 -0.005704( 85) 0 8 Si 7 -0.003584( 7) 6 0.017899( 47) 1 0.015731( 86) 0 9 C 8 -0.000279( 8) 7 -0.001273( 48) 6 -0.000578( 87) 0 10 C 8 -0.000241( 9) 7 -0.004725( 49) 6 -0.004989( 88) 0 11 C 8 -0.000601( 10) 7 -0.001430( 50) 6 0.000098( 89) 0 12 Si 7 0.004732( 11) 6 0.037893( 51) 1 -0.074360( 90) 0 13 C 12 -0.000114( 12) 7 -0.007595( 52) 6 -0.001412( 91) 0 14 C 12 -0.001630( 13) 7 -0.008899( 53) 6 -0.006878( 92) 0 15 C 12 0.003418( 14) 7 0.021382( 54) 6 -0.018050( 93) 0 16 C 3 -0.000062( 15) 2 0.000097( 55) 1 0.000009( 94) 0 17 H 1 -0.002392( 16) 2 -0.002599( 56) 3 0.003878( 95) 0 18 H 2 0.000003( 17) 1 -0.000077( 57) 6 -0.000125( 96) 0 19 H 4 -0.000017( 18) 3 0.000080( 58) 2 -0.000051( 97) 0 20 H 5 -0.000214( 19) 4 -0.000384( 59) 3 0.000202( 98) 0 21 H 7 0.003731( 20) 6 -0.011652( 60) 1 0.024607( 99) 0 22 H 9 -0.000018( 21) 8 -0.000504( 61) 7 0.000106( 100) 0 23 H 9 -0.000041( 22) 8 -0.000092( 62) 7 0.000168( 101) 0 24 H 9 0.000000( 23) 8 0.000283( 63) 7 -0.000194( 102) 0 25 H 10 -0.000034( 24) 8 0.000420( 64) 7 0.000413( 103) 0 26 H 10 -0.000099( 25) 8 0.000335( 65) 7 0.000413( 104) 0 27 H 10 0.001453( 26) 8 -0.001553( 66) 7 0.001152( 105) 0 28 H 11 0.000094( 27) 8 0.000140( 67) 7 0.000204( 106) 0 29 H 11 0.000107( 28) 8 -0.001211( 68) 7 -0.000305( 107) 0 30 H 11 0.000023( 29) 8 0.000074( 69) 7 0.000110( 108) 0 31 H 13 0.000049( 30) 12 0.000742( 70) 7 0.000217( 109) 0 32 H 13 0.000658( 31) 12 -0.001469( 71) 7 -0.001360( 110) 0 33 H 13 0.000138( 32) 12 0.000589( 72) 7 0.000212( 111) 0 34 H 14 -0.000194( 33) 12 -0.001168( 73) 7 -0.000205( 112) 0 35 H 14 0.000167( 34) 12 0.000665( 74) 7 0.000517( 113) 0 36 H 14 0.000847( 35) 12 -0.001977( 75) 7 0.000777( 114) 0 37 H 15 -0.002363( 36) 12 0.006742( 76) 7 0.001331( 115) 0 38 H 15 -0.000187( 37) 12 -0.001080( 77) 7 0.000271( 116) 0 39 H 15 0.000165( 38) 12 0.000432( 78) 7 0.000433( 117) 0 40 H 16 0.000019( 39) 3 0.000028( 79) 2 0.000001( 118) 0 41 H 16 -0.000001( 40) 3 0.000035( 80) 2 -0.000043( 119) 0 42 H 16 -0.000006( 41) 3 -0.000003( 81) 2 0.000035( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.074360110 RMS 0.009008653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 2 out of a maximum of 130 on scan point 19 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 Trust test= 9.61D-01 RLast= 5.02D-02 DXMaxT set to 7.07D-02 Maximum step size ( 0.071) exceeded in linear search. -- Step size scaled by 0.707 Quartic linear search produced a step of 1.41421. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57827 0.00004 0.00038 0.00000 0.00038 2.57865 r2 2.53630 0.00023 -0.00052 0.00000 -0.00052 2.53578 r3 2.53850 0.00022 0.00027 0.00000 0.00027 2.53877 r4 2.57782 -0.00055 -0.00055 0.00000 -0.00055 2.57728 r5 2.65408 0.00030 -0.00058 0.00000 -0.00058 2.65351 r6 2.89371 0.00167 0.00045 0.00000 0.00045 2.89417 r7 3.66935 -0.00358 0.00226 0.00000 0.00226 3.67160 r8 3.59336 -0.00028 0.00041 0.00000 0.00041 3.59377 r9 3.55892 -0.00024 0.00009 0.00000 0.00009 3.55902 r10 3.55597 -0.00060 -0.00083 0.00000 -0.00083 3.55514 r11 3.70182 0.00473 0.00155 0.00000 0.00155 3.70337 r12 3.55190 -0.00011 -0.00008 0.00000 -0.00008 3.55182 r13 3.57055 -0.00163 -0.00067 0.00000 -0.00067 3.56988 r14 3.56690 0.00342 0.00209 0.00000 0.00209 3.56899 r15 2.82625 -0.00006 -0.00004 0.00000 -0.00004 2.82621 r16 2.01030 -0.00239 -0.00079 0.00000 -0.00079 2.00951 r17 2.01947 0.00000 0.00003 0.00000 0.00003 2.01949 r18 2.02121 -0.00002 -0.00002 0.00000 -0.00002 2.02119 r19 2.00824 -0.00021 -0.00009 0.00000 -0.00009 2.00814 r20 2.08327 0.00373 0.00128 0.00000 0.00128 2.08454 r21 2.05460 -0.00002 -0.00015 0.00000 -0.00015 2.05445 r22 2.05512 -0.00004 0.00011 0.00000 0.00011 2.05523 r23 2.05619 0.00000 -0.00005 0.00000 -0.00005 2.05613 r24 2.05611 -0.00003 -0.00012 0.00000 -0.00012 2.05599 r25 2.05702 -0.00010 -0.00017 0.00000 -0.00017 2.05685 r26 2.04456 0.00145 0.00026 0.00000 0.00026 2.04483 r27 2.05617 0.00009 0.00010 0.00000 0.00010 2.05627 r28 2.05539 0.00011 0.00004 0.00000 0.00004 2.05542 r29 2.05656 0.00002 -0.00021 0.00000 -0.00021 2.05636 r30 2.05855 0.00005 -0.00003 0.00000 -0.00003 2.05852 r31 2.05132 0.00066 0.00029 0.00000 0.00029 2.05161 r32 2.04983 0.00014 -0.00015 0.00000 -0.00015 2.04968 r33 2.05717 -0.00019 -0.00013 0.00000 -0.00013 2.05705 r34 2.05774 0.00017 -0.00004 0.00000 -0.00004 2.05770 r35 2.05196 0.00085 0.00050 0.00000 0.00050 2.05247 r36 2.04793 -0.00236 -0.00266 0.00000 -0.00266 2.04528 r37 2.05777 -0.00019 0.00090 0.00000 0.00090 2.05867 r38 2.05698 0.00016 0.00052 0.00000 0.00052 2.05750 r39 2.03938 0.00002 -0.00005 0.00000 -0.00005 2.03933 r40 2.03944 0.00000 0.00003 0.00000 0.00003 2.03947 r41 2.03640 -0.00001 0.00003 0.00000 0.00003 2.03643 a1 2.11980 0.00152 0.00047 0.00000 0.00047 2.12027 a2 2.08070 0.00115 -0.00027 0.00000 -0.00027 2.08043 a3 2.12131 0.00087 -0.00026 0.00000 -0.00026 2.12105 a4 2.11945 -0.00139 0.00023 0.00000 0.00023 2.11968 a5 2.13192 0.01371 0.00486 0.00000 0.00486 2.13678 a6 2.04680 0.01790 -0.00084 0.00000 -0.00084 2.04595 a7 1.93454 -0.00127 -0.00065 0.00000 -0.00065 1.93390 a8 1.91319 -0.00473 -0.00019 0.00000 -0.00019 1.91299 a9 1.91865 -0.00143 0.00383 0.00000 0.00383 1.92247 a10 1.97141 0.03789 0.01175 0.00000 0.01175 1.98316 a11 1.98383 -0.00760 -0.00298 0.00000 -0.00298 1.98085 a12 1.90230 -0.00890 -0.00746 0.00000 -0.00746 1.89485 a13 1.92174 0.02138 0.01028 0.00000 0.01028 1.93202 a14 2.11392 0.00010 0.00001 0.00000 0.00001 2.11394 a15 2.05123 -0.00260 -0.00127 0.00000 -0.00127 2.04996 a16 2.12211 -0.00008 -0.00039 0.00000 -0.00039 2.12172 a17 2.03751 0.00008 0.00004 0.00000 0.00004 2.03755 a18 2.05199 -0.00038 -0.00002 0.00000 -0.00002 2.05197 a19 1.81048 -0.01165 -0.00501 0.00000 -0.00501 1.80547 a20 1.89276 -0.00050 0.00071 0.00000 0.00071 1.89347 a21 1.98823 -0.00009 -0.00183 0.00000 -0.00183 1.98640 a22 1.97133 0.00028 0.00125 0.00000 0.00125 1.97258 a23 1.88885 0.00042 0.00015 0.00000 0.00015 1.88900 a24 1.96179 0.00034 0.00167 0.00000 0.00167 1.96347 a25 1.98903 -0.00155 -0.00181 0.00000 -0.00181 1.98722 a26 1.92703 0.00014 -0.00149 0.00000 -0.00149 1.92555 a27 1.95112 -0.00121 -0.00045 0.00000 -0.00045 1.95067 a28 1.96301 0.00007 0.00110 0.00000 0.00110 1.96411 a29 1.87015 0.00074 0.00033 0.00000 0.00033 1.87049 a30 1.98078 -0.00147 -0.00293 0.00000 -0.00293 1.97786 a31 1.97961 0.00059 0.00248 0.00000 0.00248 1.98210 a32 1.90080 -0.00117 0.00094 0.00000 0.00094 1.90173 a33 1.92647 0.00066 0.00037 0.00000 0.00037 1.92684 a34 2.02818 -0.00198 -0.00258 0.00000 -0.00258 2.02560 a35 2.01581 0.00674 0.00974 0.00000 0.00974 2.02555 a36 1.92657 -0.00108 -0.00507 0.00000 -0.00507 1.92151 a37 1.90310 0.00043 -0.00134 0.00000 -0.00134 1.90175 a38 1.90230 0.00003 -0.00019 0.00000 -0.00019 1.90211 a39 1.90270 0.00003 0.00006 0.00000 0.00006 1.90276 a40 1.89886 0.00000 0.00012 0.00000 0.00012 1.89898 d1 0.00067 -0.00191 0.00322 0.00000 0.00322 0.00389 d2 0.00394 -0.00082 -0.00242 0.00000 -0.00242 0.00152 d3 -0.01814 -0.00645 -0.00041 0.00000 -0.00041 -0.01855 d4 3.11693 -0.00570 -0.00440 0.00000 -0.00440 3.11253 d6 5.39468 -0.00058 -0.00474 0.00000 -0.00474 5.38994 d7 3.38217 -0.00499 -0.00394 0.00000 -0.00394 3.37823 d8 1.23832 0.00010 -0.00354 0.00000 -0.00354 1.23477 d10 3.45269 -0.00141 -0.01809 0.00000 -0.01809 3.43461 d11 1.39522 -0.00688 -0.01946 0.00000 -0.01946 1.37576 d12 5.52666 -0.01805 -0.02277 0.00000 -0.02277 5.50389 d13 3.14656 0.00001 0.00384 0.00000 0.00384 3.15040 d14 3.15116 0.00388 0.00607 0.00000 0.00607 3.15723 d15 3.12853 -0.00013 -0.00009 0.00000 -0.00009 3.12844 d16 3.14897 -0.00005 -0.00286 0.00000 -0.00286 3.14612 d17 3.14768 0.00020 -0.00287 0.00000 -0.00287 3.14481 d18 7.68535 0.02461 0.04086 0.00000 0.04086 7.72621 d19 3.77065 0.00011 0.00042 0.00000 0.00042 3.77108 d20 1.71191 0.00017 0.00200 0.00000 0.00200 1.71391 d21 5.83294 -0.00019 0.00233 0.00000 0.00233 5.83527 d22 2.78061 0.00041 -0.00259 0.00000 -0.00259 2.77803 d23 0.72518 0.00041 -0.00389 0.00000 -0.00389 0.72129 d24 4.85767 0.00115 -0.00338 0.00000 -0.00338 4.85429 d25 3.15359 0.00020 0.00446 0.00000 0.00446 3.15805 d26 1.07193 -0.00030 0.00573 0.00000 0.00573 1.07766 d27 5.24421 0.00011 0.00422 0.00000 0.00422 5.24843 d28 3.13165 0.00022 0.00660 0.00000 0.00660 3.13825 d29 1.07572 -0.00136 0.00825 0.00000 0.00825 1.08396 d30 5.19016 0.00021 0.00870 0.00000 0.00870 5.19886 d31 3.08386 -0.00021 -0.00610 0.00000 -0.00610 3.07776 d32 1.04201 0.00052 -0.00747 0.00000 -0.00747 1.03454 d33 5.19120 0.00078 -0.00615 0.00000 -0.00615 5.18505 d34 1.12693 0.00133 -0.00394 0.00000 -0.00394 1.12299 d35 -1.00553 0.00027 -0.00580 0.00000 -0.00580 -1.01133 d36 3.23343 0.00043 0.00094 0.00000 0.00094 3.23437 d37 -2.08489 0.00000 -0.00905 0.00000 -0.00905 -2.09395 d38 2.08907 -0.00004 -0.00884 0.00000 -0.00884 2.08023 d39 0.00190 0.00003 -0.00937 0.00000 -0.00937 -0.00747 d5 9.62335 0.01573 0.02653 0.00000 0.02653 9.64989 d9 6.02139 -0.07436 0.00000 0.00000 0.00000 6.02139 Item Value Threshold Converged? Maximum Force 0.037893 0.002500 NO RMS Force 0.005947 0.001667 NO Maximum Displacement 0.040860 0.010000 NO RMS Displacement 0.006482 0.006667 YES Predicted change in Energy=-2.460974D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.364564( 1) 3 3 N 2 1.341874( 2) 1 121.483( 42) 4 4 C 3 1.343457( 3) 2 119.200( 43) 1 0.223( 82) 0 5 5 C 4 1.363835( 4) 3 121.527( 44) 2 0.087( 83) 0 6 6 C 1 1.404176( 5) 2 121.449( 45) 3 -1.063( 84) 0 7 7 C 6 1.531527( 6) 1 122.428( 46) 2 178.335( 85) 0 8 8 Si 7 1.942929( 7) 6 117.224( 47) 1 552.898( 86) 0 9 9 C 8 1.901741( 8) 7 110.804( 48) 6 308.821( 87) 0 10 10 C 8 1.883351( 9) 7 109.607( 49) 6 193.558( 88) 0 11 11 C 8 1.881299( 10) 7 110.150( 50) 6 70.747( 89) 0 12 12 Si 7 1.959742( 11) 6 113.627( 51) 1 345.000( 90) 0 13 13 C 12 1.879540( 12) 7 113.494( 52) 6 196.788( 91) 0 14 14 C 12 1.889098( 13) 7 108.567( 53) 6 78.825( 92) 0 15 15 C 12 1.888628( 14) 7 110.697( 54) 6 315.350( 93) 0 16 16 C 3 1.495568( 15) 2 121.120( 55) 1 180.505( 94) 0 17 17 H 1 1.063389( 16) 2 117.454( 56) 3 180.896( 95) 0 18 18 H 2 1.068670( 17) 1 121.566( 57) 6 179.247( 96) 0 19 19 H 4 1.069569( 18) 3 116.743( 58) 2 180.259( 97) 0 20 20 H 5 1.062664( 19) 4 117.569( 59) 3 180.185( 98) 0 21 21 H 7 1.103092( 20) 6 103.446( 60) 1 442.679( 99) 0 22 22 H 9 1.087168( 21) 8 108.488( 61) 7 216.067(100) 0 23 23 H 9 1.087582( 22) 8 113.812( 62) 7 98.200(101) 0 24 24 H 9 1.088060( 23) 8 113.020( 63) 7 334.336(102) 0 25 25 H 10 1.087985( 24) 8 108.231( 64) 7 159.169(103) 0 26 26 H 10 1.088437( 25) 8 112.498( 65) 7 41.327(104) 0 27 27 H 10 1.082075( 26) 8 113.859( 66) 7 278.130(105) 0 28 28 H 11 1.088132( 27) 8 110.326( 67) 7 180.943(106) 0 29 29 H 11 1.087684( 28) 8 111.765( 68) 7 61.745(107) 0 30 30 H 11 1.088177( 29) 8 112.535( 69) 7 300.713(108) 0 31 31 H 13 1.089320( 30) 12 107.171( 70) 7 179.808(109) 0 32 32 H 13 1.085663( 31) 12 113.323( 71) 7 62.107(110) 0 33 33 H 13 1.084644( 32) 12 113.566( 72) 7 297.873(111) 0 34 34 H 14 1.088542( 33) 12 108.961( 73) 7 176.343(112) 0 35 35 H 14 1.088886( 34) 12 110.400( 74) 7 59.275(113) 0 36 36 H 14 1.086118( 35) 12 116.058( 75) 7 297.081(114) 0 37 37 H 15 1.082313( 36) 12 116.056( 76) 7 64.342(115) 0 38 38 H 15 1.089401( 37) 12 110.094( 77) 7 -57.945(116) 0 39 39 H 15 1.088780( 38) 12 108.963( 78) 7 185.316(117) 0 40 40 H 16 1.079169( 39) 3 108.983( 79) 2 -119.974(118) 0 41 41 H 16 1.079240( 40) 3 109.020( 80) 2 119.188(119) 0 42 42 H 16 1.077632( 41) 3 108.804( 81) 2 -0.428(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.364564 3 7 0 1.144350 0.000000 2.065342 4 6 0 2.315730 0.004560 1.407525 5 6 0 2.368307 0.010953 0.044718 6 6 0 1.197707 0.022221 -0.732607 7 6 0 1.224870 -0.014851 -2.263445 8 14 0 2.936514 -0.364197 -3.113859 9 6 0 4.277863 0.801089 -2.435986 10 6 0 2.825080 0.043000 -4.949284 11 6 0 3.442623 -2.155329 -2.840023 12 14 0 -0.478571 -0.557342 -3.066301 13 6 0 -0.325472 -1.084624 -4.863857 14 6 0 -1.651651 0.923254 -3.046036 15 6 0 -1.199452 -2.048403 -2.158566 16 6 0 1.134902 -0.011277 3.560838 17 1 0 -0.943516 0.014753 -0.490261 18 1 0 -0.910536 -0.004917 1.923988 19 1 0 3.203081 0.000062 2.004656 20 1 0 3.328568 0.011265 -0.410424 21 1 0 1.056947 1.037454 -2.548524 22 1 0 4.950569 1.062360 -3.249091 23 1 0 4.898310 0.353748 -1.662833 24 1 0 3.874532 1.734485 -2.048728 25 1 0 3.833788 0.202877 -5.324328 26 1 0 2.268543 0.958809 -5.139693 27 1 0 2.384707 -0.744650 -5.546414 28 1 0 4.408904 -2.349770 -3.301026 29 1 0 2.729819 -2.847917 -3.281937 30 1 0 3.531439 -2.406987 -1.785079 31 1 0 -1.321982 -1.365351 -5.202644 32 1 0 0.312044 -1.952060 -5.004541 33 1 0 0.023272 -0.294056 -5.519473 34 1 0 -2.577008 0.648260 -3.549041 35 1 0 -1.223555 1.754350 -3.604325 36 1 0 -1.924804 1.302166 -2.065493 37 1 0 -1.478113 -1.886802 -1.125302 38 1 0 -0.492957 -2.877367 -2.180443 39 1 0 -2.092751 -2.383861 -2.682900 40 1 0 1.638448 0.872352 3.921738 41 1 0 1.634351 -0.902389 3.909016 42 1 0 0.112615 -0.010916 3.901748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364564 0.000000 3 N 2.361181 1.341874 0.000000 4 C 2.709936 2.316133 1.343457 0.000000 5 C 2.368754 2.711271 2.362438 1.363835 0.000000 6 C 1.404176 2.415186 2.798547 2.414633 1.405228 7 C 2.573657 3.829226 4.329561 3.829669 2.575991 8 Si 4.295565 5.367683 5.492597 4.578675 3.231131 9 C 4.987573 5.778065 5.542798 4.388279 3.228717 10 C 5.698976 6.917195 7.213299 6.377297 5.014950 11 C 4.956090 5.845994 5.830104 4.896598 3.764128 12 Si 3.153072 4.491350 5.410939 5.304618 4.255128 13 C 4.993941 6.330526 7.165932 6.891480 5.705334 14 C 3.585901 4.799347 5.898831 6.034759 5.152195 15 C 3.208434 4.248186 5.246977 5.411854 4.671650 16 C 3.737338 2.472196 1.495568 2.455884 3.726243 17 H 1.063389 2.081061 3.300077 3.771522 3.354756 18 H 2.128575 1.068670 2.059747 3.267356 3.779248 19 H 3.778674 3.266412 2.059626 1.069569 2.130334 20 H 3.353794 3.772276 3.301568 2.081062 1.062664 21 H 2.947613 4.183981 4.729874 4.278051 3.081927 22 H 6.016089 6.850003 6.622621 5.453932 4.315404 23 H 5.184939 5.769203 5.302513 4.027250 3.071507 24 H 4.713568 5.447109 5.233346 4.167515 3.101902 25 H 6.564111 7.712351 7.866477 6.903743 5.568763 26 H 5.699302 6.954923 7.354975 6.616561 5.271291 27 H 6.083094 7.348669 7.748020 6.994521 5.641982 28 H 5.988040 6.835757 6.706463 5.665218 4.575046 29 H 5.131633 6.095286 6.262407 5.504466 4.401189 30 H 4.631539 5.308945 5.130061 4.181653 3.247686 31 H 5.538892 6.836668 7.795550 7.668372 6.561040 32 H 5.380831 6.668839 7.381499 6.996979 5.794537 33 H 5.527350 6.890354 7.672855 7.302591 6.045862 34 H 4.433611 5.586119 6.766834 6.994339 6.146333 35 H 4.191180 5.409684 6.389823 6.380199 5.408920 36 H 3.109143 4.143162 5.308403 5.632740 4.954899 37 H 2.647856 3.456048 4.540654 4.938189 4.445826 38 H 3.643704 4.592311 5.383930 5.391450 4.634712 39 H 4.154558 5.142408 6.221529 6.470768 5.751180 40 H 4.338840 3.159849 2.109819 2.744639 4.038067 41 H 4.331953 3.155891 2.110341 2.746688 4.038030 42 H 3.903388 2.539706 2.106414 3.327928 4.468255 6 7 8 9 10 6 C 0.000000 7 C 1.531527 0.000000 8 Si 2.973740 1.942929 0.000000 9 C 3.604927 3.164853 1.901741 0.000000 10 C 4.519860 3.126939 1.883351 3.000324 0.000000 11 C 3.771282 3.135684 1.881299 3.098593 3.108535 12 Si 2.931199 1.959742 3.420873 4.986612 3.849694 13 C 4.540088 3.210937 3.771215 5.535446 3.347358 14 C 3.779239 3.125198 4.765856 5.962065 4.943512 15 C 3.473789 3.166018 4.566766 6.180416 5.325310 16 C 4.294036 5.824979 6.922568 6.819094 8.676510 17 H 2.154906 2.801242 4.699096 5.627341 5.838321 18 H 3.391596 4.700495 6.348920 6.824845 7.822978 19 H 3.393321 4.704277 5.138379 4.638545 6.964338 20 H 2.155108 2.803554 2.757398 2.372317 4.566810 21 H 2.085201 1.103092 2.411846 3.231537 3.143068 22 H 4.636653 4.001588 2.471794 1.087168 2.906451 23 H 3.830104 3.740423 2.543534 1.087582 3.898155 24 H 3.439391 3.182292 2.533544 1.088060 3.517910 25 H 5.297684 4.027761 2.452110 2.982881 1.087985 26 H 4.631014 3.210930 2.510087 3.372281 1.088437 27 H 5.016950 3.557487 2.523204 3.955769 1.082075 28 H 4.747094 4.082462 2.479004 3.270072 3.309169 29 H 4.133297 3.365778 2.497967 4.053063 3.338641 30 H 3.529172 3.357292 2.508503 3.357467 4.063690 31 H 5.315582 4.116941 4.847693 6.611061 4.387000 32 H 4.788695 3.478454 3.603309 5.468549 3.209154 33 H 4.938969 3.481884 3.778741 5.367381 2.879036 34 H 4.751073 4.067770 5.622578 6.946331 5.613339 35 H 4.136368 3.304968 4.694143 5.704325 4.596637 36 H 3.628349 3.419674 5.244832 6.233894 5.697644 37 H 3.310376 3.479323 5.075590 6.486440 6.071609 38 H 3.655431 3.339434 4.352994 6.029681 5.215782 39 H 4.518847 4.098141 5.436752 7.126682 5.933903 40 H 4.751832 6.262161 7.260417 6.884202 8.988378 41 H 4.752918 6.249373 7.162824 7.081599 8.987829 42 H 4.759808 6.264721 7.570862 7.627287 9.257490 11 12 13 14 15 11 C 0.000000 12 Si 4.240345 0.000000 13 C 4.409177 1.879540 0.000000 14 C 5.955815 1.889098 3.015759 0.000000 15 C 4.693045 1.888628 3.001884 3.134140 0.000000 16 C 7.133973 6.842548 8.617439 7.231114 6.504666 17 H 5.428522 2.679449 4.551807 2.803358 2.665588 18 H 6.802211 5.039321 6.898036 5.109980 4.574556 19 H 5.307919 6.291253 7.797672 7.066130 6.396165 20 H 3.257314 4.676677 5.863961 5.707955 5.272684 21 H 3.996283 2.273606 3.431481 2.756277 3.842645 22 H 3.576976 5.668545 5.920609 6.606806 6.977739 23 H 3.130538 5.631222 6.293120 6.718599 6.572578 24 H 3.992912 5.023687 5.788986 5.673747 6.329899 25 H 3.447595 4.926769 4.378257 5.983276 6.357972 26 H 4.045343 3.760891 3.313701 4.444387 5.473338 27 H 3.230131 3.792677 2.815410 5.032492 5.101320 28 H 1.088132 5.211075 5.143670 6.892607 5.731465 29 H 1.087684 3.948037 3.866067 5.785729 4.164175 30 H 1.088177 4.598141 5.109136 6.288477 4.759138 31 H 5.376570 2.434786 1.089320 3.161859 3.122176 32 H 3.811427 2.515370 1.085663 3.994906 3.223891 33 H 4.726071 2.517781 1.084644 3.225694 3.983526 34 H 6.678231 2.467783 3.130662 1.088542 3.332128 35 H 6.135386 2.487648 3.233071 1.088886 4.068382 36 H 6.431442 2.559488 4.010670 1.086118 3.429448 37 H 5.217855 2.556174 3.993602 3.408188 1.082313 38 H 4.055265 2.483438 3.231514 4.066515 1.089401 39 H 5.542317 2.467538 3.093196 3.356106 1.088780 40 H 7.625176 7.440328 9.212676 7.705661 7.318100 41 H 7.098537 7.296474 8.990962 7.905917 6.794066 42 H 7.819139 7.014399 8.841979 7.228901 6.526889 16 17 18 19 20 16 C 0.000000 17 H 4.553230 0.000000 18 H 2.619759 2.414555 0.000000 19 H 2.588281 4.839328 4.114411 0.000000 20 H 4.536915 4.272831 4.839394 2.418363 0.000000 21 H 6.199211 3.047001 4.996088 5.139408 3.284021 22 H 7.879539 6.591574 7.890017 5.637734 3.434198 23 H 6.448505 5.967979 6.836418 4.055782 2.037134 24 H 6.482321 5.347885 6.457930 4.459707 2.439591 25 H 9.288488 6.798987 8.665441 7.358867 4.943523 26 H 8.827539 5.729379 7.805825 7.268719 4.938369 27 H 9.221816 6.100691 8.198337 7.631709 5.276426 28 H 7.954421 6.491515 7.816364 5.926717 3.885511 29 H 7.577194 5.429707 6.959633 6.023540 4.096220 30 H 6.329427 5.250390 6.265641 4.501532 2.789046 31 H 9.201544 4.924883 7.266977 8.618916 6.818215 32 H 8.820967 5.081684 7.300041 7.829286 5.836093 33 H 9.152472 5.130596 7.507378 8.173751 6.092667 34 H 8.047587 3.525020 5.758283 8.041961 6.718073 35 H 7.747213 3.577990 5.809926 7.357533 5.827621 36 H 6.537777 2.258697 4.318931 6.675088 5.657172 37 H 5.683780 2.074845 3.627920 5.938895 5.217077 38 H 6.620174 3.379952 5.027096 6.281349 5.106977 39 H 7.418300 3.446992 5.317935 7.463384 6.347556 40 H 1.079169 5.183411 3.355282 2.623770 4.729228 41 H 1.079240 5.180751 3.349961 2.627151 4.728921 42 H 1.077632 4.517280 2.226748 3.626301 5.379374 21 22 23 24 25 21 H 0.000000 22 H 3.956223 0.000000 23 H 4.000996 1.738124 0.000000 24 H 2.945238 1.746562 1.761667 0.000000 25 H 4.014031 2.508489 3.816086 3.616218 0.000000 26 H 2.861522 3.283042 4.401174 3.568605 1.748004 27 H 3.731780 3.889297 4.754670 4.538667 1.745557 28 H 4.824433 3.455246 3.198782 4.305222 3.307645 29 H 4.293309 4.497008 4.192197 4.881555 3.833726 30 H 4.309308 4.024132 3.083009 4.164015 4.407844 31 H 4.298503 7.003931 7.360544 6.823483 5.390372 32 H 3.940063 5.803813 6.125162 5.917666 4.141099 33 H 3.415837 5.592205 6.249746 5.567158 3.847734 34 H 3.789214 7.544923 7.715238 6.712167 6.666957 35 H 2.613302 6.222929 6.573303 5.330175 5.562571 36 H 3.032200 6.980628 6.900473 5.815452 6.707446 37 H 4.123513 7.384848 6.779954 6.528188 7.086245 38 H 4.226524 6.804074 6.306646 6.353069 6.171923 39 H 4.652317 7.861639 7.576937 7.278146 6.985142 40 H 6.498437 7.901077 6.487147 6.433491 9.526670 41 H 6.767289 8.129946 6.578511 6.889574 9.555824 42 H 6.602791 8.700127 7.348497 7.253041 9.950543 26 27 28 29 30 26 H 0.000000 27 H 1.755190 0.000000 28 H 4.348395 3.422798 0.000000 29 H 4.260892 3.109773 1.751526 0.000000 30 H 4.917005 4.269192 1.752517 1.754309 0.000000 31 H 4.277564 3.773988 6.117866 4.722733 6.026645 32 H 3.509888 2.459145 4.454705 3.100897 4.575631 33 H 2.599066 2.404191 5.327404 4.342139 5.542329 34 H 5.109401 5.527053 7.606094 6.360583 7.054022 35 H 3.896792 4.799611 6.975699 6.075686 6.575435 36 H 5.210831 5.905773 7.414785 6.353617 6.603563 37 H 6.184680 5.980979 6.293257 4.825091 5.079518 38 H 5.576673 4.915199 5.055918 3.405942 4.071035 39 H 6.019149 5.561865 6.531061 4.881739 5.695448 40 H 9.083723 9.634183 8.380084 8.180735 6.848739 41 H 9.259881 9.486467 7.859883 7.529604 6.187525 42 H 9.345376 9.745179 8.706795 8.154978 7.054751 31 32 33 34 35 31 H 0.000000 32 H 1.747431 0.000000 33 H 1.748646 1.759978 0.000000 34 H 2.892079 4.150515 3.395883 0.000000 35 H 3.506686 4.249253 3.068932 1.748807 0.000000 36 H 4.161821 4.922549 4.274683 1.747535 1.750493 37 H 4.113514 4.272870 4.909148 3.675407 4.412294 38 H 3.479536 3.078920 4.253129 4.318145 4.900410 39 H 2.824987 3.370387 4.109864 3.190370 4.327738 40 H 9.850167 9.455956 9.649133 8.580957 8.100037 41 H 9.590442 9.072034 9.584469 8.704175 8.466178 42 H 9.315713 9.117555 9.425898 7.948764 7.825768 36 37 38 39 40 36 H 0.000000 37 H 3.354550 0.000000 38 H 4.419490 1.750735 0.000000 39 H 3.741148 1.746699 1.747957 0.000000 40 H 6.980575 6.542056 7.472609 8.255059 0.000000 41 H 7.295368 6.000071 6.745923 7.716178 1.774792 42 H 6.440747 5.596481 6.751022 7.338399 1.763158 41 42 41 H 0.000000 42 H 1.763648 0.000000 Interatomic angles: C1-C2-N3=121.4825 C2-N3-C4=119.1998 N3-C4-C5=121.5273 C2-C1-C6=121.4487 C1-C6-C7=122.4284 C6-C7-Si8=117.2244 C7-Si8-C9=110.8041 C7-Si8-C10=109.6065 C9-Si8-C10=104.8702 C7-Si8-C11=110.1496 C9-Si8-C11=109.9834 C10-Si8-C11=111.3225 C6-C7-Si12=113.6266 Si8-C7-Si12=122.4566 C7-Si12-C13=113.4944 C7-Si12-C14=108.5666 C13-Si12-C14=106.3029 C7-Si12-C15=110.6966 C13-Si12-C15=105.6211 C14-Si12-C15=112.1229 C2-N3-C16=121.1196 C4-N3-C16=119.68 C2-C1-H17=117.454 C6-C1-H17=121.0677 C1-C2-H18=121.5658 N3-C2-H18=116.951 N3-C4-H19=116.7431 C5-C4-H19=121.7293 C4-C5-H20=117.569 C6-C7-H21=103.446 Si8-C7-H21=101.0997 Si12-C7-H21= 91.4829 Si8-C9-H22=108.4876 Si8-C9-H23=113.8122 H22-C9-H23=106.1132 Si8-C9-H24=113.0202 H22-C9-H24=106.8221 H23-C9-H24=108.1378 Si8-C10-H25=108.2315 Si8-C10-H26=112.4984 H25-C10-H26=106.8648 Si8-C10-H27=113.8595 H25-C10-H27=107.1009 H26-C10-H27=107.9286 Si8-C11-H28=110.3257 Si8-C11-H29=111.7649 H28-C11-H29=107.22 Si8-C11-H30=112.5352 H28-C11-H30=107.2728 H29-C11-H30=107.4642 Si12-C13-H31=107.1709 Si12-C13-H32=113.3228 H31-C13-H32=106.9163 Si12-C13-H33=113.5657 H31-C13-H33=107.0964 H32-C13-H33=108.3747 Si12-C14-H34=108.9612 Si12-C14-H35=110.3999 H34-C14-H35=106.8645 Si12-C14-H36=116.0583 H34-C14-H36=106.9486 H35-C14-H36=107.1863 Si12-C15-H37=116.0557 Si12-C15-H38=110.0943 H37-C15-H38=107.4432 Si12-C15-H39=108.9625 H37-C15-H39=107.1285 H38-C15-H39=106.7361 N3-C16-H40=108.9829 N3-C16-H41=109.0201 H40-C16-H41=110.6251 N3-C16-H42=108.8036 H40-C16-H42=109.6682 H41-C16-H42=109.7081 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.658124 -1.152493 -0.243357 2 6 0 -3.017003 -1.127819 -0.121402 3 7 0 -3.687967 0.026826 0.009858 4 6 0 -3.005761 1.184161 0.016784 5 6 0 -1.647959 1.212381 -0.108216 6 6 0 -0.902377 0.030853 -0.259094 7 6 0 0.625988 0.027987 -0.357424 8 14 0 1.543866 1.699101 0.016540 9 6 0 0.797677 3.121963 -1.000949 10 6 0 3.333150 1.579883 -0.559011 11 6 0 1.440869 2.098377 1.852093 12 14 0 1.433259 -1.719973 0.008003 13 6 0 3.273379 -1.632293 0.380752 14 6 0 1.255064 -2.798715 -1.532534 15 6 0 0.643730 -2.515124 1.528297 16 6 0 -5.176461 0.043743 0.154159 17 1 0 -1.193380 -2.102003 -0.358425 18 1 0 -3.595064 -2.026652 -0.121124 19 1 0 -3.579153 2.080188 0.127839 20 1 0 -1.172173 2.162437 -0.091615 21 1 0 0.813222 -0.079686 -1.439165 22 1 0 1.600185 3.794722 -1.293029 23 1 0 0.081738 3.727446 -0.449899 24 1 0 0.320318 2.784177 -1.918502 25 1 0 3.716253 2.589599 -0.690984 26 1 0 3.429001 1.077677 -1.519895 27 1 0 3.986836 1.080933 0.144287 28 1 0 1.939792 3.042295 2.062154 29 1 0 1.925208 1.336245 2.458415 30 1 0 0.414578 2.190526 2.201900 31 1 0 3.612067 -2.650216 0.569806 32 1 0 3.504885 -1.052273 1.268809 33 1 0 3.864810 -1.247254 -0.442903 34 1 0 1.758453 -3.748247 -1.359588 35 1 0 1.747866 -2.330223 -2.383024 36 1 0 0.238802 -3.030146 -1.837992 37 1 0 -0.406017 -2.764533 1.443267 38 1 0 0.755154 -1.861741 2.392860 39 1 0 1.174439 -3.436789 1.761371 40 1 0 -5.601873 0.607397 -0.661883 41 1 0 -5.432941 0.493359 1.101166 42 1 0 -5.540009 -0.970234 0.122960 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5356038 0.3072045 0.2248079 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1413.3047485961 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.64913540 A.U. after 12 cycles Convg = 0.4626D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000136962 0.009958477 0.000578620 2 6 0.000073673 -0.000094397 -0.000033474 3 7 -0.000343486 -0.000286390 0.000267618 4 6 0.000046065 0.000090530 -0.000378712 5 6 0.000118430 0.000099843 0.000216209 6 6 0.001362882 -0.015312174 -0.001190726 7 6 -0.010037808 0.020346219 -0.000569506 8 14 -0.002892403 -0.003245863 -0.001896594 9 6 -0.000311592 0.000107682 0.000413129 10 6 -0.000174315 0.000333589 0.000392581 11 6 0.000105024 0.000259581 0.000204353 12 14 0.003581223 -0.015482110 -0.001604218 13 6 -0.000027348 0.001316644 -0.000119147 14 6 0.001083133 -0.000105503 0.001275900 15 6 -0.001079984 -0.001708340 -0.002237498 16 6 0.000099642 0.000112544 -0.000070758 17 1 0.000449562 0.000531889 0.000984605 18 1 -0.000022596 0.000045894 -0.000060358 19 1 0.000012718 -0.000035674 -0.000028621 20 1 -0.000309723 -0.000269268 0.000473840 21 1 0.008669162 0.005431374 0.003510471 22 1 -0.000214193 -0.000040740 -0.000216113 23 1 0.000127678 -0.000036213 -0.000136186 24 1 0.000145688 0.000134431 -0.000199330 25 1 -0.000003546 -0.000148823 -0.000129377 26 1 0.000297865 0.000007442 -0.000053223 27 1 -0.000792045 -0.000843347 -0.000028345 28 1 0.000083657 -0.000090224 0.000052788 29 1 -0.000430446 0.000264926 -0.000023363 30 1 -0.000099163 -0.000014733 0.000072119 31 1 0.000034440 0.000017986 -0.000243908 32 1 0.000780618 -0.000047976 0.000427322 33 1 -0.000064610 -0.000223413 -0.000181550 34 1 0.000248776 -0.000251830 -0.000039077 35 1 -0.000303538 0.000200454 -0.000216529 36 1 0.000584367 -0.000171633 0.000836418 37 1 -0.000756147 -0.001346074 -0.000113560 38 1 0.000070019 0.000506534 0.000024503 39 1 0.000035069 0.000017977 0.000018307 40 1 0.000012848 0.000019386 0.000041358 41 1 -0.000039164 -0.000014059 -0.000003755 42 1 0.000016527 -0.000034621 -0.000016211 ------------------------------------------------------------------- Cartesian Forces: Max 0.020346219 RMS 0.003175526 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000407( 1) 3 N 2 -0.000068( 2) 1 0.001983( 42) 4 C 3 -0.000254( 3) 2 0.000569( 43) 1 -0.001073( 82) 0 5 C 4 -0.000698( 4) 3 0.000171( 44) 2 -0.000329( 83) 0 6 C 1 0.000887( 5) 2 0.001653( 45) 3 -0.002478( 84) 0 7 C 6 0.000630( 6) 1 0.003865( 46) 2 -0.002108( 85) 0 8 Si 7 -0.002390( 7) 6 0.013618( 47) 1 0.014658( 86) 0 9 C 8 -0.000126( 8) 7 0.000309( 48) 6 -0.001342( 87) 0 10 C 8 -0.000278( 9) 7 -0.002068( 49) 6 -0.003196( 88) 0 11 C 8 -0.000447( 10) 7 -0.002220( 50) 6 -0.000066( 89) 0 12 Si 7 0.002034( 11) 6 0.018818( 51) 1 -0.059034( 90) 0 13 C 12 -0.000127( 12) 7 -0.004291( 52) 6 -0.002213( 91) 0 14 C 12 -0.001239( 13) 7 -0.006190( 53) 6 -0.005460( 92) 0 15 C 12 0.001549( 14) 7 0.011093( 54) 6 -0.009659( 93) 0 16 C 3 -0.000051( 15) 2 0.000180( 55) 1 -0.000128( 94) 0 17 H 1 -0.000845( 16) 2 -0.001347( 56) 3 0.000961( 95) 0 18 H 2 -0.000013( 17) 1 -0.000127( 57) 6 -0.000079( 96) 0 19 H 4 -0.000005( 18) 3 0.000062( 58) 2 0.000065( 97) 0 20 H 5 -0.000483( 19) 4 -0.000596( 59) 3 0.000476( 98) 0 21 H 7 0.002954( 20) 6 -0.008945( 60) 1 0.019216( 99) 0 22 H 9 0.000019( 21) 8 -0.000561( 61) 7 0.000270( 100) 0 23 H 9 -0.000009( 22) 8 0.000052( 62) 7 0.000354( 101) 0 24 H 9 -0.000010( 23) 8 0.000263( 63) 7 -0.000473( 102) 0 25 H 10 0.000019( 24) 8 0.000191( 64) 7 0.000338( 103) 0 26 H 10 -0.000137( 25) 8 0.000196( 65) 7 0.000480( 104) 0 27 H 10 0.000952( 26) 8 -0.001102( 66) 7 0.000707( 105) 0 28 H 11 0.000068( 27) 8 0.000203( 67) 7 0.000115( 106) 0 29 H 11 0.000123( 28) 8 -0.000923( 68) 7 -0.000378( 107) 0 30 H 11 0.000065( 29) 8 -0.000060( 69) 7 0.000191( 108) 0 31 H 13 0.000040( 30) 12 0.000472( 70) 7 0.000161( 109) 0 32 H 13 0.000441( 31) 12 -0.001131( 71) 7 -0.001024( 110) 0 33 H 13 -0.000074( 32) 12 0.000583( 72) 7 -0.000052( 111) 0 34 H 14 -0.000130( 33) 12 -0.000674( 73) 7 -0.000097( 112) 0 35 H 14 0.000145( 34) 12 0.000643( 74) 7 0.000475( 113) 0 36 H 14 0.000548( 35) 12 -0.001666( 75) 7 0.000614( 114) 0 37 H 15 -0.000115( 36) 12 0.003067( 76) 7 0.000675( 115) 0 38 H 15 -0.000341( 37) 12 -0.000653( 77) 7 0.000413( 116) 0 39 H 15 -0.000043( 38) 12 -0.000010( 78) 7 -0.000003( 117) 0 40 H 16 0.000036( 39) 3 0.000064( 79) 2 -0.000003( 118) 0 41 H 16 -0.000008( 40) 3 -0.000002( 80) 2 -0.000079( 119) 0 42 H 16 -0.000021( 41) 3 -0.000020( 81) 2 0.000067( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.059034296 RMS 0.006521778 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 3 out of a maximum of 130 on scan point 19 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 2 3 Maximum step size ( 0.071) exceeded in linear search. -- Step size scaled by 0.500 Quartic linear search produced a step of 1.00000. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57865 0.00041 0.00038 0.00000 0.00038 2.57904 r2 2.53578 -0.00007 -0.00052 0.00000 -0.00052 2.53525 r3 2.53877 -0.00025 0.00027 0.00000 0.00027 2.53904 r4 2.57728 -0.00070 -0.00055 0.00000 -0.00055 2.57673 r5 2.65351 0.00089 -0.00058 0.00000 -0.00058 2.65293 r6 2.89417 0.00063 0.00045 0.00000 0.00045 2.89462 r7 3.67160 -0.00239 0.00226 0.00000 0.00226 3.67386 r8 3.59377 -0.00013 0.00041 0.00000 0.00041 3.59418 r9 3.55902 -0.00028 0.00009 0.00000 0.00009 3.55911 r10 3.55514 -0.00045 -0.00083 0.00000 -0.00083 3.55431 r11 3.70337 0.00203 0.00155 0.00000 0.00155 3.70493 r12 3.55182 -0.00013 -0.00008 0.00000 -0.00008 3.55173 r13 3.56988 -0.00124 -0.00067 0.00000 -0.00067 3.56920 r14 3.56899 0.00155 0.00209 0.00000 0.00209 3.57108 r15 2.82621 -0.00005 -0.00004 0.00000 -0.00004 2.82618 r16 2.00951 -0.00085 -0.00079 0.00000 -0.00079 2.00872 r17 2.01949 -0.00001 0.00003 0.00000 0.00003 2.01952 r18 2.02119 -0.00001 -0.00002 0.00000 -0.00002 2.02117 r19 2.00814 -0.00048 -0.00009 0.00000 -0.00009 2.00805 r20 2.08454 0.00295 0.00128 0.00000 0.00128 2.08582 r21 2.05445 0.00002 -0.00015 0.00000 -0.00015 2.05430 r22 2.05523 -0.00001 0.00011 0.00000 0.00011 2.05534 r23 2.05613 -0.00001 -0.00005 0.00000 -0.00005 2.05608 r24 2.05599 0.00002 -0.00012 0.00000 -0.00012 2.05587 r25 2.05685 -0.00014 -0.00017 0.00000 -0.00017 2.05667 r26 2.04483 0.00095 0.00026 0.00000 0.00026 2.04509 r27 2.05627 0.00007 0.00010 0.00000 0.00010 2.05637 r28 2.05542 0.00012 0.00004 0.00000 0.00004 2.05546 r29 2.05636 0.00007 -0.00021 0.00000 -0.00021 2.05615 r30 2.05852 0.00004 -0.00003 0.00000 -0.00003 2.05849 r31 2.05161 0.00044 0.00029 0.00000 0.00029 2.05189 r32 2.04968 -0.00007 -0.00015 0.00000 -0.00015 2.04953 r33 2.05705 -0.00013 -0.00013 0.00000 -0.00013 2.05692 r34 2.05770 0.00014 -0.00004 0.00000 -0.00004 2.05765 r35 2.05247 0.00055 0.00050 0.00000 0.00050 2.05297 r36 2.04528 -0.00011 -0.00266 0.00000 -0.00266 2.04262 r37 2.05867 -0.00034 0.00090 0.00000 0.00090 2.05957 r38 2.05750 -0.00004 0.00052 0.00000 0.00052 2.05801 r39 2.03933 0.00004 -0.00005 0.00000 -0.00005 2.03929 r40 2.03947 -0.00001 0.00003 0.00000 0.00003 2.03950 r41 2.03643 -0.00002 0.00003 0.00000 0.00003 2.03646 a1 2.12027 0.00198 0.00047 0.00000 0.00047 2.12074 a2 2.08043 0.00057 -0.00027 0.00000 -0.00027 2.08016 a3 2.12105 0.00017 -0.00026 0.00000 -0.00026 2.12079 a4 2.11968 0.00165 0.00023 0.00000 0.00023 2.11991 a5 2.13678 0.00387 0.00486 0.00000 0.00486 2.14163 a6 2.04595 0.01362 -0.00084 0.00000 -0.00084 2.04511 a7 1.93390 0.00031 -0.00065 0.00000 -0.00065 1.93325 a8 1.91299 -0.00207 -0.00019 0.00000 -0.00019 1.91280 a9 1.92247 -0.00222 0.00383 0.00000 0.00383 1.92630 a10 1.98316 0.01882 0.01175 0.00000 0.01175 1.99491 a11 1.98085 -0.00429 -0.00298 0.00000 -0.00298 1.97788 a12 1.89485 -0.00619 -0.00746 0.00000 -0.00746 1.88739 a13 1.93202 0.01109 0.01028 0.00000 0.01028 1.94230 a14 2.11394 0.00018 0.00001 0.00000 0.00001 2.11395 a15 2.04996 -0.00135 -0.00127 0.00000 -0.00127 2.04869 a16 2.12172 -0.00013 -0.00039 0.00000 -0.00039 2.12134 a17 2.03755 0.00006 0.00004 0.00000 0.00004 2.03759 a18 2.05197 -0.00060 -0.00002 0.00000 -0.00002 2.05194 a19 1.80547 -0.00895 -0.00501 0.00000 -0.00501 1.80046 a20 1.89347 -0.00056 0.00071 0.00000 0.00071 1.89417 a21 1.98640 0.00005 -0.00183 0.00000 -0.00183 1.98457 a22 1.97258 0.00026 0.00125 0.00000 0.00125 1.97382 a23 1.88900 0.00019 0.00015 0.00000 0.00015 1.88914 a24 1.96347 0.00020 0.00167 0.00000 0.00167 1.96514 a25 1.98722 -0.00110 -0.00181 0.00000 -0.00181 1.98541 a26 1.92555 0.00020 -0.00149 0.00000 -0.00149 1.92406 a27 1.95067 -0.00092 -0.00045 0.00000 -0.00045 1.95021 a28 1.96411 -0.00006 0.00110 0.00000 0.00110 1.96521 a29 1.87049 0.00047 0.00033 0.00000 0.00033 1.87082 a30 1.97786 -0.00113 -0.00293 0.00000 -0.00293 1.97493 a31 1.98210 0.00058 0.00248 0.00000 0.00248 1.98458 a32 1.90173 -0.00067 0.00094 0.00000 0.00094 1.90267 a33 1.92684 0.00064 0.00037 0.00000 0.00037 1.92721 a34 2.02560 -0.00167 -0.00258 0.00000 -0.00258 2.02302 a35 2.02555 0.00307 0.00974 0.00000 0.00974 2.03530 a36 1.92151 -0.00065 -0.00507 0.00000 -0.00507 1.91644 a37 1.90175 -0.00001 -0.00134 0.00000 -0.00134 1.90041 a38 1.90211 0.00006 -0.00019 0.00000 -0.00019 1.90192 a39 1.90276 0.00000 0.00006 0.00000 0.00006 1.90282 a40 1.89898 -0.00002 0.00012 0.00000 0.00012 1.89910 d1 0.00389 -0.00107 0.00322 0.00000 0.00322 0.00711 d2 0.00152 -0.00033 -0.00242 0.00000 -0.00242 -0.00090 d3 -0.01855 -0.00248 -0.00041 0.00000 -0.00041 -0.01896 d4 3.11253 -0.00211 -0.00440 0.00000 -0.00440 3.10812 d6 5.38994 -0.00134 -0.00474 0.00000 -0.00474 5.38519 d7 3.37823 -0.00320 -0.00394 0.00000 -0.00394 3.37428 d8 1.23477 -0.00007 -0.00354 0.00000 -0.00354 1.23123 d10 3.43461 -0.00221 -0.01809 0.00000 -0.01809 3.41652 d11 1.37576 -0.00546 -0.01946 0.00000 -0.01946 1.35630 d12 5.50389 -0.00966 -0.02277 0.00000 -0.02277 5.48113 d13 3.15040 -0.00013 0.00384 0.00000 0.00384 3.15424 d14 3.15723 0.00096 0.00607 0.00000 0.00607 3.16330 d15 3.12844 -0.00008 -0.00009 0.00000 -0.00009 3.12836 d16 3.14612 0.00006 -0.00286 0.00000 -0.00286 3.14326 d17 3.14481 0.00048 -0.00287 0.00000 -0.00287 3.14194 d18 7.72621 0.01922 0.04086 0.00000 0.04086 7.76707 d19 3.77108 0.00027 0.00042 0.00000 0.00042 3.77150 d20 1.71391 0.00035 0.00200 0.00000 0.00200 1.71591 d21 5.83527 -0.00047 0.00233 0.00000 0.00233 5.83759 d22 2.77803 0.00034 -0.00259 0.00000 -0.00259 2.77544 d23 0.72129 0.00048 -0.00389 0.00000 -0.00389 0.71740 d24 4.85429 0.00071 -0.00338 0.00000 -0.00338 4.85091 d25 3.15805 0.00012 0.00446 0.00000 0.00446 3.16252 d26 1.07766 -0.00038 0.00573 0.00000 0.00573 1.08339 d27 5.24843 0.00019 0.00422 0.00000 0.00422 5.25265 d28 3.13825 0.00016 0.00660 0.00000 0.00660 3.14484 d29 1.08396 -0.00102 0.00825 0.00000 0.00825 1.09221 d30 5.19886 -0.00005 0.00870 0.00000 0.00870 5.20757 d31 3.07776 -0.00010 -0.00610 0.00000 -0.00610 3.07167 d32 1.03454 0.00047 -0.00747 0.00000 -0.00747 1.02707 d33 5.18505 0.00061 -0.00615 0.00000 -0.00615 5.17890 d34 1.12299 0.00067 -0.00394 0.00000 -0.00394 1.11905 d35 -1.01133 0.00041 -0.00580 0.00000 -0.00580 -1.01714 d36 3.23437 0.00000 0.00094 0.00000 0.00094 3.23532 d37 -2.09395 0.00000 -0.00905 0.00000 -0.00905 -2.10300 d38 2.08023 -0.00008 -0.00884 0.00000 -0.00884 2.07138 d39 -0.00747 0.00007 -0.00937 0.00000 -0.00937 -0.01684 d5 9.64989 0.01466 0.02653 0.00000 0.02653 9.67642 d9 6.02139 -0.05903 0.00000 0.00000 0.00000 6.02139 Item Value Threshold Converged? Maximum Force 0.019216 0.002500 NO RMS Force 0.003688 0.001667 NO Maximum Displacement 0.040860 0.010000 NO RMS Displacement 0.006482 0.006667 YES Predicted change in Energy=-1.554508D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.364767( 1) 3 3 N 2 1.341598( 2) 1 121.510( 42) 4 4 C 3 1.343600( 3) 2 119.184( 43) 1 0.407( 82) 0 5 5 C 4 1.363545( 4) 3 121.512( 44) 2 -0.052( 83) 0 6 6 C 1 1.403871( 5) 2 121.462( 45) 3 -1.086( 84) 0 7 7 C 6 1.531767( 6) 1 122.707( 46) 2 178.082( 85) 0 8 8 Si 7 1.944123( 7) 6 117.176( 47) 1 554.418( 86) 0 9 9 C 8 1.901960( 8) 7 110.767( 48) 6 308.549( 87) 0 10 10 C 8 1.883400( 9) 7 109.595( 49) 6 193.332( 88) 0 11 11 C 8 1.880858( 10) 7 110.369( 50) 6 70.544( 89) 0 12 12 Si 7 1.960563( 11) 6 114.300( 51) 1 345.000( 90) 0 13 13 C 12 1.879497( 12) 7 113.324( 52) 6 195.752( 91) 0 14 14 C 12 1.888742( 13) 7 108.139( 53) 6 77.710( 92) 0 15 15 C 12 1.889736( 14) 7 111.285( 54) 6 314.045( 93) 0 16 16 C 3 1.495548( 15) 2 121.120( 55) 1 180.724( 94) 0 17 17 H 1 1.062970( 16) 2 117.381( 56) 3 181.244( 95) 0 18 18 H 2 1.068684( 17) 1 121.544( 57) 6 179.242( 96) 0 19 19 H 4 1.069557( 18) 3 116.746( 58) 2 180.095( 97) 0 20 20 H 5 1.062614( 19) 4 117.568( 59) 3 180.020( 98) 0 21 21 H 7 1.103768( 20) 6 103.159( 60) 1 445.020( 99) 0 22 22 H 9 1.087089( 21) 8 108.528( 61) 7 216.091(100) 0 23 23 H 9 1.087642( 22) 8 113.708( 62) 7 98.314(101) 0 24 24 H 9 1.088031( 23) 8 113.092( 63) 7 334.469(102) 0 25 25 H 10 1.087922( 24) 8 108.240( 64) 7 159.021(103) 0 26 26 H 10 1.088345( 25) 8 112.594( 65) 7 41.104(104) 0 27 27 H 10 1.082215( 26) 8 113.756( 66) 7 277.937(105) 0 28 28 H 11 1.088184( 27) 8 110.241( 67) 7 181.199(106) 0 29 29 H 11 1.087703( 28) 8 111.739( 68) 7 62.074(107) 0 30 30 H 11 1.088068( 29) 8 112.598( 69) 7 300.955(108) 0 31 31 H 13 1.089304( 30) 12 107.190( 70) 7 180.186(109) 0 32 32 H 13 1.085816( 31) 12 113.155( 71) 7 62.579(110) 0 33 33 H 13 1.084565( 32) 12 113.708( 72) 7 298.372(111) 0 34 34 H 14 1.088475( 33) 12 109.015( 73) 7 175.994(112) 0 35 35 H 14 1.088862( 34) 12 110.421( 74) 7 58.847(113) 0 36 36 H 14 1.086383( 35) 12 115.910( 75) 7 296.729(114) 0 37 37 H 15 1.080908( 36) 12 116.614( 76) 7 64.117(115) 0 38 38 H 15 1.089879( 37) 12 109.804( 77) 7 -58.278(116) 0 39 39 H 15 1.089055( 38) 12 108.886( 78) 7 185.370(117) 0 40 40 H 16 1.079145( 39) 3 108.972( 79) 2 -120.493(118) 0 41 41 H 16 1.079255( 40) 3 109.023( 80) 2 118.682(119) 0 42 42 H 16 1.077648( 41) 3 108.810( 81) 2 -0.965(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.364767 3 7 0 1.143783 0.000000 2.065941 4 6 0 2.315408 0.008337 1.408305 5 6 0 2.367885 0.015740 0.045789 6 6 0 1.197269 0.022699 -0.732724 7 6 0 1.231731 -0.019784 -2.263514 8 14 0 2.940886 -0.412567 -3.102635 9 6 0 4.302898 0.729195 -2.425320 10 6 0 2.847947 -0.015316 -4.941316 11 6 0 3.411684 -2.211245 -2.818505 12 14 0 -0.457680 -0.568046 -3.093640 13 6 0 -0.273996 -1.064560 -4.897037 14 6 0 -1.637609 0.906270 -3.054833 15 6 0 -1.183526 -2.086297 -2.233894 16 6 0 1.133680 -0.016187 3.561367 17 1 0 -0.943660 0.020486 -0.488868 18 1 0 -0.910763 -0.005209 1.923846 19 1 0 3.202657 0.006425 2.005580 20 1 0 3.328077 0.021798 -0.409340 21 1 0 1.105193 1.039374 -2.547195 22 1 0 4.985694 0.970999 -3.235926 23 1 0 4.909586 0.272146 -1.646861 24 1 0 3.918243 1.673120 -2.044719 25 1 0 3.861596 0.122548 -5.311564 26 1 0 2.309598 0.908860 -5.142752 27 1 0 2.396205 -0.799688 -5.534510 28 1 0 4.378404 -2.423336 -3.270848 29 1 0 2.690654 -2.891879 -3.265666 30 1 0 3.487160 -2.461873 -1.762389 31 1 0 -1.263475 -1.344785 -5.256189 32 1 0 0.369535 -1.927547 -5.038874 33 1 0 0.082425 -0.263715 -5.535702 34 1 0 -2.555334 0.639835 -3.575957 35 1 0 -1.205882 1.752517 -3.586903 36 1 0 -1.923857 1.259355 -2.068111 37 1 0 -1.478641 -1.963214 -1.201364 38 1 0 -0.469896 -2.909128 -2.272839 39 1 0 -2.065770 -2.413689 -2.782073 40 1 0 1.643325 0.862702 3.925193 41 1 0 1.626886 -0.911843 3.906823 42 1 0 0.111318 -0.009434 3.902035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364767 0.000000 3 N 2.361430 1.341598 0.000000 4 C 2.710075 2.315832 1.343600 0.000000 5 C 2.368380 2.710503 2.362135 1.363545 0.000000 6 C 1.403871 2.415251 2.799268 2.415460 1.405871 7 C 2.577023 3.831706 4.330393 3.828498 2.573905 8 Si 4.294807 5.364392 5.487619 4.573506 3.228677 9 C 4.992878 5.780261 5.539238 4.377948 3.218645 10 C 5.703301 6.919373 7.211523 6.371957 5.010254 11 C 4.947036 5.833435 5.821580 4.898396 3.775336 12 Si 3.178483 4.517692 5.432185 5.318810 4.263876 13 C 5.018898 6.357559 7.185155 6.900251 5.707724 14 C 3.582610 4.799579 5.897440 6.029281 5.143043 15 C 3.277751 4.324781 5.315786 5.467691 4.714661 16 C 3.737490 2.471951 1.495548 2.456168 3.726066 17 H 1.062970 2.080115 3.299225 3.771066 3.354431 18 H 2.128544 1.068684 2.059461 3.267131 3.778500 19 H 3.778810 3.266144 2.059769 1.069557 2.130190 20 H 3.353227 3.771475 3.301307 2.080747 1.062614 21 H 2.964785 4.195855 4.728933 4.263055 3.060357 22 H 6.022558 6.853201 6.619132 5.442980 4.305242 23 H 5.185581 5.766108 5.295303 4.016639 3.064483 24 H 4.725763 5.456790 5.233974 4.154992 3.085571 25 H 6.568078 7.713646 7.863148 6.896403 5.562717 26 H 5.710356 6.964774 7.358695 6.612663 5.265170 27 H 6.083757 7.347198 7.744347 6.990143 5.639633 28 H 5.978413 6.821430 6.694523 5.662460 4.581633 29 H 5.125149 6.086336 6.259537 5.513443 4.418615 30 H 4.618129 5.291522 5.119408 4.186674 3.265096 31 H 5.570668 6.873273 7.824125 7.684713 6.568773 32 H 5.407610 6.697657 7.402249 7.007152 5.798583 33 H 5.542592 6.905998 7.679908 7.299277 6.037753 34 H 4.441463 5.599096 6.776715 6.997556 6.143666 35 H 4.170293 5.389295 6.367644 6.355608 5.383740 36 H 3.092618 4.131810 5.299696 5.623334 4.943096 37 H 2.735666 3.553255 4.626727 5.009211 4.501934 38 H 3.721509 4.681454 5.467358 5.460800 4.688698 39 H 4.222941 5.223943 6.295265 6.528414 5.792773 40 H 4.341879 3.162365 2.109649 2.741599 4.036348 41 H 4.329143 3.152818 2.110377 2.750161 4.039439 42 H 3.903634 2.539726 2.106494 3.328216 4.468038 6 7 8 9 10 6 C 0.000000 7 C 1.531767 0.000000 8 Si 2.974245 1.944123 0.000000 9 C 3.606792 3.165315 1.901960 0.000000 10 C 4.520888 3.127747 1.883400 3.000235 0.000000 11 C 3.774205 3.140495 1.880858 3.097587 3.105838 12 Si 2.943087 1.960563 3.402132 4.979215 3.827086 13 C 4.548435 3.208460 3.739043 5.502263 3.293843 14 C 3.769539 3.117190 4.764896 5.976392 4.952610 15 C 3.517038 3.178807 4.535069 6.169642 5.279381 16 C 4.294739 5.825707 6.916071 6.814688 8.673773 17 H 2.154773 2.807724 4.702021 5.637241 5.848235 18 H 3.391451 4.703665 6.345600 6.829118 7.826778 19 H 3.394136 4.702170 5.132050 4.622316 6.955980 20 H 2.155207 2.798992 2.755436 2.348375 4.557490 21 H 2.081924 1.103768 2.405496 3.215024 3.143466 22 H 4.638691 4.002434 2.472501 1.087089 2.907084 23 H 3.831340 3.740603 2.542418 1.087642 3.896977 24 H 3.442226 3.182946 2.534660 1.088031 3.519464 25 H 5.298526 4.028282 2.452228 2.982142 1.087922 26 H 4.633670 3.211571 2.511328 3.374901 1.088345 27 H 5.017062 3.558604 2.522014 3.954746 1.082215 28 H 4.748134 4.085748 2.477488 3.264822 3.306256 29 H 4.140139 3.373676 2.497235 4.051874 3.332740 30 H 3.532266 3.361827 2.508850 3.359735 4.061996 31 H 5.327946 4.115554 4.814922 6.580252 4.332484 32 H 4.799117 3.476429 3.557531 5.418512 3.131879 33 H 4.938978 3.476725 3.756697 5.335985 2.839561 34 H 4.748354 4.061954 5.616050 6.954660 5.611495 35 H 4.112632 3.291560 4.702955 5.722161 4.625278 36 H 3.613033 3.410588 5.247026 6.259484 5.714036 37 H 3.365111 3.500171 5.054855 6.494100 6.041599 38 H 3.707695 3.353197 4.307530 6.003350 5.148107 39 H 4.558864 4.107699 5.401283 7.110901 5.878702 40 H 4.754026 6.264845 7.259500 6.886231 8.990941 41 H 4.752193 6.246997 7.149012 7.067537 8.976877 42 H 4.760391 6.266532 7.565340 7.625637 9.257108 11 12 13 14 15 11 C 0.000000 12 Si 4.212811 0.000000 13 C 4.383996 1.879497 0.000000 14 C 5.938864 1.888742 3.022801 0.000000 15 C 4.633933 1.889736 2.993914 3.136174 0.000000 16 C 7.121121 6.864845 8.638591 7.232225 6.575702 17 H 5.420041 2.714292 4.588870 2.801849 2.746122 18 H 6.785281 5.069244 6.931965 5.113349 4.657481 19 H 5.313525 6.303184 7.802580 7.060147 6.449126 20 H 3.285963 4.678177 5.856153 5.695521 5.303548 21 H 3.995001 2.307590 3.442450 2.792558 3.886671 22 H 3.574693 5.658554 5.879382 6.626095 6.957758 23 H 3.127890 5.621978 6.262584 6.726832 6.559945 24 H 3.992949 5.027103 5.762420 5.698761 6.340114 25 H 3.444468 4.904309 4.322520 5.995690 6.309065 26 H 4.043732 3.746724 3.260326 4.465407 5.443742 27 H 3.224960 3.762468 2.757989 5.032966 5.036258 28 H 1.088184 5.182780 5.112298 6.879342 5.667798 29 H 1.087703 3.916861 3.845727 5.762312 4.089350 30 H 1.088068 4.573901 5.091640 6.267220 4.709424 31 H 5.343235 2.435005 1.089304 3.170676 3.112956 32 H 3.776928 2.513257 1.085816 3.999445 3.210157 33 H 4.718050 2.519523 1.084565 3.237605 3.978237 34 H 6.656403 2.468149 3.139223 1.088475 3.333885 35 H 6.133821 2.487595 3.243576 1.088862 4.070334 36 H 6.409068 2.557495 4.015651 1.086383 3.430592 37 H 5.156738 2.563116 3.989580 3.419730 1.080908 38 H 3.981388 2.480833 3.213600 4.065997 1.089879 39 H 5.481314 2.467676 3.082804 3.358548 1.089055 40 H 7.619299 7.464937 9.231588 7.712794 7.390673 41 H 7.078417 7.312325 9.008031 7.901083 6.854645 42 H 7.804233 7.040972 8.870481 7.231548 6.606029 16 17 18 19 20 16 C 0.000000 17 H 4.552043 0.000000 18 H 2.619417 2.413075 0.000000 19 H 2.588755 4.838844 4.114249 0.000000 20 H 4.536886 4.272477 4.838620 2.418223 0.000000 21 H 6.199157 3.077766 5.014522 5.118017 3.247629 22 H 7.875008 6.603563 7.895849 5.619877 3.411491 23 H 6.439429 5.971999 6.833984 4.040363 2.023686 24 H 6.483499 5.365629 6.471908 4.437889 2.397838 25 H 9.283840 6.808766 8.668499 7.347672 4.932200 26 H 8.831771 5.747306 7.819402 7.260206 4.922333 27 H 9.216443 6.106217 8.197213 7.625820 5.273575 28 H 7.937365 6.483521 7.797914 5.926787 3.907697 29 H 7.569819 5.422242 6.945077 6.037246 4.129699 30 H 6.313686 5.236041 6.242215 4.513427 2.832785 31 H 9.233679 4.969265 7.312439 8.631651 6.814825 32 H 8.843153 5.120729 7.335803 7.835251 5.829708 33 H 9.160954 5.157921 7.529813 8.165767 6.074155 34 H 8.061054 3.537119 5.776550 8.044205 6.709990 35 H 7.726554 3.559004 5.791808 7.332116 5.800783 36 H 6.531965 2.233740 4.308271 6.666779 5.644987 37 H 5.770507 2.174608 3.731381 6.006540 5.260429 38 H 6.706604 3.462606 5.122429 6.347674 5.146606 39 H 7.498248 3.527482 5.411145 7.518969 6.376130 40 H 1.079145 5.185148 3.358873 2.617182 4.725852 41 H 1.079255 5.176779 3.345720 2.634577 4.732335 42 H 1.077648 4.515961 2.226635 3.626731 5.379263 21 22 23 24 25 21 H 0.000000 22 H 3.941740 0.000000 23 H 3.984049 1.737619 0.000000 24 H 2.927006 1.746826 1.761756 0.000000 25 H 4.009995 2.508334 3.814540 3.616595 0.000000 26 H 2.864357 3.286538 4.403021 3.573463 1.747993 27 H 3.738036 3.888994 4.751813 4.539826 1.745736 28 H 4.819538 3.448410 3.191412 4.300708 3.303505 29 H 4.299376 4.493319 4.189897 4.882305 3.826692 30 H 4.306787 4.025112 3.084072 4.166978 4.406368 31 H 4.316648 6.963938 7.331330 6.802315 5.331274 32 H 3.943637 5.741177 6.079183 5.875635 4.058538 33 H 3.416909 5.554776 6.221874 5.536406 3.805466 34 H 3.823277 7.555952 7.718915 6.731981 6.667601 35 H 2.632610 6.250566 6.584392 5.351756 5.595586 36 H 3.074582 7.013476 6.917224 5.856780 6.729322 37 H 4.183658 7.384896 6.782680 6.562052 7.054238 38 H 4.259912 6.763608 6.281018 6.348606 6.098093 39 H 4.694020 7.834874 7.560292 7.283825 6.925640 40 H 6.497123 7.903467 6.485754 6.439866 9.528181 41 H 6.762674 8.114527 6.559066 6.881366 9.541622 42 H 6.609112 8.698925 7.341179 7.258619 9.948488 26 27 28 29 30 26 H 0.000000 27 H 1.755025 0.000000 28 H 4.345976 3.418992 0.000000 29 H 4.256086 3.100260 1.751588 0.000000 30 H 4.916842 4.264028 1.752498 1.754756 0.000000 31 H 4.225948 3.710506 6.077471 4.689437 6.001921 32 H 3.437999 2.371732 4.409394 3.076003 4.554167 33 H 2.547478 2.375047 5.314976 4.343175 5.537328 34 H 5.118085 5.515968 7.586359 6.331641 7.030033 35 H 3.935864 4.825138 6.980107 6.070963 6.566169 36 H 5.243892 5.909189 7.397789 6.321439 6.574200 37 H 6.175282 5.928269 6.228921 4.744131 5.022210 38 H 5.526212 4.827294 4.973734 3.312866 4.014833 39 H 5.979631 5.485447 6.462691 4.804799 5.645981 40 H 9.092506 9.634124 8.370287 8.179378 6.841134 41 H 9.256125 9.473288 7.834183 7.516431 6.164672 42 H 9.353281 9.741334 8.688222 8.144778 7.035373 31 32 33 34 35 31 H 0.000000 32 H 1.747444 0.000000 33 H 1.748795 1.760002 0.000000 34 H 2.903584 4.157697 3.408046 0.000000 35 H 3.518964 4.258289 3.085894 1.749057 0.000000 36 H 4.169112 4.923558 4.285918 1.748190 1.750835 37 H 4.107354 4.259520 4.910367 3.684267 4.424008 38 H 3.460826 3.052720 4.236690 4.317675 4.898916 39 H 2.812026 3.355622 4.101171 3.192795 4.329484 40 H 9.880297 9.474309 9.654727 8.599167 8.083399 41 H 9.617817 9.090549 9.589927 8.711525 8.442708 42 H 9.356618 9.147988 9.441206 7.965736 7.805362 36 37 38 39 40 36 H 0.000000 37 H 3.366663 0.000000 38 H 4.419522 1.749394 0.000000 39 H 3.744481 1.745362 1.746881 0.000000 40 H 6.985830 6.634310 7.556985 8.335439 0.000000 41 H 7.281601 6.069864 6.824505 7.786692 1.774716 42 H 6.433849 5.691214 6.846540 7.429499 1.763010 41 42 41 H 0.000000 42 H 1.763891 0.000000 Interatomic angles: C1-C2-N3=121.5096 C2-N3-C4=119.1842 N3-C4-C5=121.5123 C2-C1-C6=121.4619 C1-C6-C7=122.7066 C6-C7-Si8=117.1761 C7-Si8-C9=110.7672 C7-Si8-C10=109.5953 C9-Si8-C10=104.8552 C7-Si8-C11=110.3689 C9-Si8-C11=109.9398 C10-Si8-C11=111.1945 C6-C7-Si12=114.2998 Si8-C7-Si12=121.2183 C7-Si12-C13=113.324 C7-Si12-C14=108.1395 C13-Si12-C14=106.6771 C7-Si12-C15=111.2855 C13-Si12-C15=105.1787 C14-Si12-C15=112.1995 C2-N3-C16=121.1204 C4-N3-C16=119.6946 C2-C1-H17=117.3811 C6-C1-H17=121.115 C1-C2-H18=121.5436 N3-C2-H18=116.9461 N3-C4-H19=116.7456 C5-C4-H19=121.742 C4-C5-H20=117.5676 C6-C7-H21=103.159 Si8-C7-H21=100.5868 Si12-C7-H21= 93.482 Si8-C9-H22=108.5282 Si8-C9-H23=113.7075 H22-C9-H23=106.0702 Si8-C9-H24=113.0916 H22-C9-H24=106.8532 H23-C9-H24=108.1434 Si8-C10-H25=108.2399 Si8-C10-H26=112.5944 H25-C10-H26=106.8749 Si8-C10-H27=113.7558 H25-C10-H27=107.1113 H26-C10-H27=107.9103 Si8-C11-H28=110.2406 Si8-C11-H29=111.7391 H28-C11-H29=107.2204 Si8-C11-H30=112.5983 H28-C11-H30=107.2751 H29-C11-H30=107.5104 Si12-C13-H31=107.1901 Si12-C13-H32=113.155 H31-C13-H32=106.9077 Si12-C13-H33=113.7079 H31-C13-H33=107.1165 H32-C13-H33=108.3715 Si12-C14-H34=109.0148 Si12-C14-H35=110.4212 H34-C14-H35=106.893 Si12-C14-H36=115.9103 H34-C14-H36=106.9925 H35-C14-H36=107.1994 Si12-C15-H37=116.614 Si12-C15-H38=109.8041 H37-C15-H38=107.39 Si12-C15-H39=108.8857 H37-C15-H39=107.0902 H38-C15-H39=106.5881 N3-C16-H40=108.9722 N3-C16-H41=109.0235 H40-C16-H41=110.6187 N3-C16-H42=108.8104 H40-C16-H42=109.6551 H41-C16-H42=109.7281 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.665042 -1.167969 -0.241556 2 6 0 -3.023342 -1.146104 -0.110666 3 7 0 -3.697256 0.007209 0.014197 4 6 0 -3.019009 1.166989 0.001856 5 6 0 -1.662555 1.197944 -0.133535 6 6 0 -0.912889 0.016962 -0.274085 7 6 0 0.615401 0.024632 -0.376929 8 14 0 1.523612 1.697319 0.019159 9 6 0 0.769592 3.127687 -0.982315 10 6 0 3.313914 1.595774 -0.556778 11 6 0 1.421479 2.078182 1.858218 12 14 0 1.458300 -1.704150 0.003391 13 6 0 3.304144 -1.575521 0.333277 14 6 0 1.254988 -2.804828 -1.517963 15 6 0 0.731607 -2.494305 1.558599 16 6 0 -5.184271 0.020235 0.173202 17 1 0 -1.200184 -2.116988 -0.356342 18 1 0 -3.598337 -2.046826 -0.097746 19 1 0 -3.594705 2.062386 0.105733 20 1 0 -1.190063 2.149731 -0.134840 21 1 0 0.794516 -0.051036 -1.463435 22 1 0 1.567685 3.809088 -1.266045 23 1 0 0.050918 3.722113 -0.422736 24 1 0 0.293112 2.798920 -1.903559 25 1 0 3.690529 2.609170 -0.678280 26 1 0 3.415371 1.103187 -1.521952 27 1 0 3.969324 1.094303 0.143332 28 1 0 1.912048 3.025158 2.074374 29 1 0 1.916062 1.315573 2.455639 30 1 0 0.395746 2.157398 2.212461 31 1 0 3.667496 -2.583892 0.527565 32 1 0 3.540722 -0.980217 1.209999 33 1 0 3.871194 -1.188106 -0.506153 34 1 0 1.779736 -3.743428 -1.349305 35 1 0 1.713214 -2.338144 -2.388512 36 1 0 0.233423 -3.056431 -1.788757 37 1 0 -0.313894 -2.766021 1.520402 38 1 0 0.863436 -1.825265 2.408801 39 1 0 1.289813 -3.401088 1.787050 40 1 0 -5.619164 0.580777 -0.639950 41 1 0 -5.432719 0.471541 1.121562 42 1 0 -5.545362 -0.994795 0.147661 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5384873 0.3059164 0.2247114 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1413.2202106285 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65073538 A.U. after 11 cycles Convg = 0.6115D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000240946 0.009470948 -0.000221288 2 6 0.000064103 -0.000288156 0.000123561 3 7 -0.000468680 -0.000286097 0.000229316 4 6 0.000001794 0.000216538 -0.000277372 5 6 -0.000040025 0.000476093 0.000147754 6 6 0.001931264 -0.016427162 -0.000362420 7 6 -0.008245296 0.019580850 -0.001213930 8 14 -0.002325284 -0.002649010 -0.001636354 9 6 -0.000038344 -0.000008230 0.000364862 10 6 0.000032951 0.000119568 0.000176798 11 6 0.000000605 0.000177935 0.000174779 12 14 0.003252535 -0.012774753 0.000222516 13 6 -0.000334830 0.001351463 -0.000286924 14 6 0.000574549 -0.000282093 0.000806582 15 6 0.000630594 -0.001704439 -0.003022051 16 6 0.000137122 0.000213581 -0.000053911 17 1 -0.000427684 -0.000773779 -0.000086692 18 1 -0.000024512 0.000026871 -0.000085433 19 1 0.000018351 -0.000097548 -0.000017393 20 1 -0.000507895 -0.000413455 0.000677416 21 1 0.006431160 0.003694841 0.002441775 22 1 -0.000252808 0.000024440 -0.000282633 23 1 0.000229501 -0.000039160 -0.000165889 24 1 0.000166199 0.000188324 -0.000354322 25 1 0.000090763 -0.000117665 -0.000024266 26 1 0.000353837 -0.000009874 0.000025912 27 1 -0.000263132 -0.000379355 0.000047361 28 1 0.000035830 -0.000125423 0.000035174 29 1 -0.000377601 0.000150615 0.000046299 30 1 -0.000153063 0.000025615 0.000123381 31 1 -0.000012180 0.000035404 -0.000106265 32 1 0.000385588 0.000039629 0.000336182 33 1 -0.000278026 -0.000344866 -0.000073960 34 1 0.000080462 -0.000063385 0.000022419 35 1 -0.000285266 0.000178414 -0.000186933 36 1 0.000494425 -0.000243990 0.000496194 37 1 -0.000604594 0.000208851 0.001668613 38 1 -0.000136588 0.000520874 0.000215243 39 1 0.000113880 0.000374803 0.000062564 40 1 0.000019556 0.000025852 0.000064003 41 1 -0.000055573 -0.000022030 -0.000021848 42 1 0.000027260 -0.000051041 -0.000028821 ------------------------------------------------------------------- Cartesian Forces: Max 0.019580850 RMS 0.002941939 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000757( 1) 3 N 2 -0.000364( 2) 1 0.002377( 42) 4 C 3 -0.000719( 3) 2 -0.000064( 43) 1 -0.000108( 82) 0 5 C 4 -0.000845( 4) 3 -0.000533( 44) 2 0.000208( 83) 0 6 C 1 0.001374( 5) 2 0.004437( 45) 3 0.001023( 84) 0 7 C 6 -0.000143( 6) 1 -0.004529( 46) 2 0.000958( 85) 0 8 Si 7 -0.001031( 7) 6 0.008300( 47) 1 0.013320( 86) 0 9 C 8 0.000018( 8) 7 0.001914( 48) 6 -0.002110( 87) 0 10 C 8 -0.000313( 9) 7 0.001178( 49) 6 -0.000973( 88) 0 11 C 8 -0.000285( 10) 7 -0.002975( 50) 6 -0.000199( 89) 0 12 Si 7 0.000143( 11) 6 0.001494( 51) 1 -0.045480( 90) 0 13 C 12 -0.000183( 12) 7 -0.000229( 52) 6 -0.002985( 91) 0 14 C 12 -0.000837( 13) 7 -0.003376( 53) 6 -0.004045( 92) 0 15 C 12 -0.000009( 14) 7 0.002755( 54) 6 -0.003301( 93) 0 16 C 3 -0.000043( 15) 2 0.000261( 55) 1 -0.000265( 94) 0 17 H 1 0.000405( 16) 2 -0.000225( 56) 3 -0.001396( 95) 0 18 H 2 -0.000024( 17) 1 -0.000173( 57) 6 -0.000046( 96) 0 19 H 4 0.000006( 18) 3 0.000048( 58) 2 0.000176( 97) 0 20 H 5 -0.000751( 19) 4 -0.000795( 59) 3 0.000726( 98) 0 21 H 7 0.002181( 20) 6 -0.006200( 60) 1 0.013981( 99) 0 22 H 9 0.000057( 21) 8 -0.000618( 61) 7 0.000438( 100) 0 23 H 9 0.000026( 22) 8 0.000160( 62) 7 0.000515( 101) 0 24 H 9 -0.000019( 23) 8 0.000254( 63) 7 -0.000787( 102) 0 25 H 10 0.000078( 24) 8 -0.000065( 64) 7 0.000244( 103) 0 26 H 10 -0.000188( 25) 8 0.000061( 65) 7 0.000569( 104) 0 27 H 10 0.000359( 26) 8 -0.000576( 66) 7 0.000160( 105) 0 28 H 11 0.000042( 27) 8 0.000263( 67) 7 0.000028( 106) 0 29 H 11 0.000137( 28) 8 -0.000625( 68) 7 -0.000453( 107) 0 30 H 11 0.000103( 29) 8 -0.000187( 69) 7 0.000271( 108) 0 31 H 13 0.000037( 30) 12 0.000173( 70) 7 0.000128( 109) 0 32 H 13 0.000153( 31) 12 -0.000793( 71) 7 -0.000567( 110) 0 33 H 13 -0.000302( 32) 12 0.000574( 72) 7 -0.000334( 111) 0 34 H 14 -0.000063( 33) 12 -0.000171( 73) 7 0.000018( 112) 0 35 H 14 0.000117( 34) 12 0.000599( 74) 7 0.000430( 113) 0 36 H 14 0.000241( 35) 12 -0.001357( 75) 7 0.000434( 114) 0 37 H 15 0.001783( 36) 12 0.000057( 76) 7 0.000219( 115) 0 38 H 15 -0.000490( 37) 12 -0.000223( 77) 7 0.000562( 116) 0 39 H 15 -0.000236( 38) 12 -0.000522( 78) 7 -0.000376( 117) 0 40 H 16 0.000052( 39) 3 0.000101( 79) 2 -0.000008( 118) 0 41 H 16 -0.000014( 40) 3 -0.000036( 80) 2 -0.000115( 119) 0 42 H 16 -0.000035( 41) 3 -0.000037( 81) 2 0.000098( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.045479814 RMS 0.004743500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 4 out of a maximum of 130 on scan point 19 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 3 4 Maximum step size ( 0.071) exceeded in linear search. -- Step size scaled by 0.639 Quartic linear search produced a step of 1.00000. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57904 0.00076 0.00038 0.00000 0.00038 2.57942 r2 2.53525 -0.00036 -0.00052 0.00000 -0.00052 2.53473 r3 2.53904 -0.00072 0.00027 0.00000 0.00027 2.53930 r4 2.57673 -0.00085 -0.00055 0.00000 -0.00055 2.57618 r5 2.65293 0.00137 -0.00058 0.00000 -0.00058 2.65236 r6 2.89462 -0.00014 0.00045 0.00000 0.00045 2.89507 r7 3.67386 -0.00103 0.00226 0.00000 0.00226 3.67612 r8 3.59418 0.00002 0.00041 0.00000 0.00041 3.59460 r9 3.55911 -0.00031 0.00009 0.00000 0.00009 3.55920 r10 3.55431 -0.00029 -0.00083 0.00000 -0.00083 3.55347 r11 3.70493 0.00014 0.00155 0.00000 0.00155 3.70648 r12 3.55173 -0.00018 -0.00008 0.00000 -0.00008 3.55165 r13 3.56920 -0.00084 -0.00067 0.00000 -0.00067 3.56853 r14 3.57108 -0.00001 0.00209 0.00000 0.00209 3.57318 r15 2.82618 -0.00004 -0.00004 0.00000 -0.00004 2.82614 r16 2.00872 0.00040 -0.00079 0.00000 -0.00079 2.00793 r17 2.01952 -0.00002 0.00003 0.00000 0.00003 2.01955 r18 2.02117 0.00001 -0.00002 0.00000 -0.00002 2.02115 r19 2.00805 -0.00075 -0.00009 0.00000 -0.00009 2.00795 r20 2.08582 0.00218 0.00128 0.00000 0.00128 2.08710 r21 2.05430 0.00006 -0.00015 0.00000 -0.00015 2.05415 r22 2.05534 0.00003 0.00011 0.00000 0.00011 2.05546 r23 2.05608 -0.00002 -0.00005 0.00000 -0.00005 2.05603 r24 2.05587 0.00008 -0.00012 0.00000 -0.00012 2.05575 r25 2.05667 -0.00019 -0.00017 0.00000 -0.00017 2.05650 r26 2.04509 0.00036 0.00026 0.00000 0.00026 2.04535 r27 2.05637 0.00004 0.00010 0.00000 0.00010 2.05647 r28 2.05546 0.00014 0.00004 0.00000 0.00004 2.05550 r29 2.05615 0.00010 -0.00021 0.00000 -0.00021 2.05594 r30 2.05849 0.00004 -0.00003 0.00000 -0.00003 2.05846 r31 2.05189 0.00015 0.00029 0.00000 0.00029 2.05218 r32 2.04953 -0.00030 -0.00015 0.00000 -0.00015 2.04938 r33 2.05692 -0.00006 -0.00013 0.00000 -0.00013 2.05679 r34 2.05765 0.00012 -0.00004 0.00000 -0.00004 2.05761 r35 2.05297 0.00024 0.00050 0.00000 0.00050 2.05347 r36 2.04262 0.00178 -0.00266 0.00000 -0.00266 2.03996 r37 2.05957 -0.00049 0.00090 0.00000 0.00090 2.06048 r38 2.05801 -0.00024 0.00052 0.00000 0.00052 2.05853 r39 2.03929 0.00005 -0.00005 0.00000 -0.00005 2.03924 r40 2.03950 -0.00001 0.00003 0.00000 0.00003 2.03952 r41 2.03646 -0.00004 0.00003 0.00000 0.00003 2.03649 a1 2.12074 0.00238 0.00047 0.00000 0.00047 2.12121 a2 2.08016 -0.00006 -0.00027 0.00000 -0.00027 2.07988 a3 2.12079 -0.00053 -0.00026 0.00000 -0.00026 2.12053 a4 2.11991 0.00444 0.00023 0.00000 0.00023 2.12014 a5 2.14163 -0.00453 0.00486 0.00000 0.00486 2.14649 a6 2.04511 0.00830 -0.00084 0.00000 -0.00084 2.04426 a7 1.93325 0.00191 -0.00065 0.00000 -0.00065 1.93261 a8 1.91280 0.00118 -0.00019 0.00000 -0.00019 1.91260 a9 1.92630 -0.00298 0.00383 0.00000 0.00383 1.93013 a10 1.99491 0.00149 0.01175 0.00000 0.01175 2.00666 a11 1.97788 -0.00023 -0.00298 0.00000 -0.00298 1.97490 a12 1.88739 -0.00338 -0.00746 0.00000 -0.00746 1.87993 a13 1.94230 0.00276 0.01028 0.00000 0.01028 1.95258 a14 2.11395 0.00026 0.00001 0.00000 0.00001 2.11396 a15 2.04869 -0.00022 -0.00127 0.00000 -0.00127 2.04742 a16 2.12134 -0.00017 -0.00039 0.00000 -0.00039 2.12095 a17 2.03759 0.00005 0.00004 0.00000 0.00004 2.03764 a18 2.05194 -0.00079 -0.00002 0.00000 -0.00002 2.05192 a19 1.80046 -0.00620 -0.00501 0.00000 -0.00501 1.79546 a20 1.89417 -0.00062 0.00071 0.00000 0.00071 1.89488 a21 1.98457 0.00016 -0.00183 0.00000 -0.00183 1.98274 a22 1.97382 0.00025 0.00125 0.00000 0.00125 1.97507 a23 1.88914 -0.00006 0.00015 0.00000 0.00015 1.88929 a24 1.96514 0.00006 0.00167 0.00000 0.00167 1.96682 a25 1.98541 -0.00058 -0.00181 0.00000 -0.00181 1.98360 a26 1.92406 0.00026 -0.00149 0.00000 -0.00149 1.92258 a27 1.95021 -0.00062 -0.00045 0.00000 -0.00045 1.94976 a28 1.96521 -0.00019 0.00110 0.00000 0.00110 1.96631 a29 1.87082 0.00017 0.00033 0.00000 0.00033 1.87115 a30 1.97493 -0.00079 -0.00293 0.00000 -0.00293 1.97200 a31 1.98458 0.00057 0.00248 0.00000 0.00248 1.98706 a32 1.90267 -0.00017 0.00094 0.00000 0.00094 1.90360 a33 1.92721 0.00060 0.00037 0.00000 0.00037 1.92759 a34 2.02302 -0.00136 -0.00258 0.00000 -0.00258 2.02043 a35 2.03530 0.00006 0.00974 0.00000 0.00974 2.04504 a36 1.91644 -0.00022 -0.00507 0.00000 -0.00507 1.91138 a37 1.90041 -0.00052 -0.00134 0.00000 -0.00134 1.89907 a38 1.90192 0.00010 -0.00019 0.00000 -0.00019 1.90174 a39 1.90282 -0.00004 0.00006 0.00000 0.00006 1.90288 a40 1.89910 -0.00004 0.00012 0.00000 0.00012 1.89922 d1 0.00711 -0.00011 0.00322 0.00000 0.00322 0.01033 d2 -0.00090 0.00021 -0.00242 0.00000 -0.00242 -0.00332 d3 -0.01896 0.00102 -0.00041 0.00000 -0.00041 -0.01936 d4 3.10812 0.00096 -0.00440 0.00000 -0.00440 3.10372 d6 5.38519 -0.00211 -0.00474 0.00000 -0.00474 5.38045 d7 3.37428 -0.00097 -0.00394 0.00000 -0.00394 3.37034 d8 1.23123 -0.00020 -0.00354 0.00000 -0.00354 1.22768 d10 3.41652 -0.00298 -0.01809 0.00000 -0.01809 3.39843 d11 1.35630 -0.00404 -0.01946 0.00000 -0.01946 1.33685 d12 5.48113 -0.00330 -0.02277 0.00000 -0.02277 5.45836 d13 3.15424 -0.00026 0.00384 0.00000 0.00384 3.15807 d14 3.16330 -0.00140 0.00607 0.00000 0.00607 3.16937 d15 3.12836 -0.00005 -0.00009 0.00000 -0.00009 3.12827 d16 3.14326 0.00018 -0.00286 0.00000 -0.00286 3.14040 d17 3.14194 0.00073 -0.00287 0.00000 -0.00287 3.13907 d18 7.76707 0.01398 0.04086 0.00000 0.04086 7.80793 d19 3.77150 0.00044 0.00042 0.00000 0.00042 3.77192 d20 1.71591 0.00052 0.00200 0.00000 0.00200 1.71791 d21 5.83759 -0.00079 0.00233 0.00000 0.00233 5.83992 d22 2.77544 0.00024 -0.00259 0.00000 -0.00259 2.77285 d23 0.71740 0.00057 -0.00389 0.00000 -0.00389 0.71351 d24 4.85091 0.00016 -0.00338 0.00000 -0.00338 4.84753 d25 3.16252 0.00003 0.00446 0.00000 0.00446 3.16698 d26 1.08339 -0.00045 0.00573 0.00000 0.00573 1.08912 d27 5.25265 0.00027 0.00422 0.00000 0.00422 5.25687 d28 3.14484 0.00013 0.00660 0.00000 0.00660 3.15144 d29 1.09221 -0.00057 0.00825 0.00000 0.00825 1.10046 d30 5.20757 -0.00033 0.00870 0.00000 0.00870 5.21627 d31 3.07167 0.00002 -0.00610 0.00000 -0.00610 3.06557 d32 1.02707 0.00043 -0.00747 0.00000 -0.00747 1.01960 d33 5.17890 0.00043 -0.00615 0.00000 -0.00615 5.17274 d34 1.11905 0.00022 -0.00394 0.00000 -0.00394 1.11511 d35 -1.01714 0.00056 -0.00580 0.00000 -0.00580 -1.02294 d36 3.23532 -0.00038 0.00094 0.00000 0.00094 3.23626 d37 -2.10300 -0.00001 -0.00905 0.00000 -0.00905 -2.11206 d38 2.07138 -0.00011 -0.00884 0.00000 -0.00884 2.06254 d39 -0.01684 0.00010 -0.00937 0.00000 -0.00937 -0.02621 d5 9.67642 0.01332 0.02653 0.00000 0.02653 9.70295 d9 6.02139 -0.04548 0.00000 0.00000 0.00000 6.02139 Item Value Threshold Converged? Maximum Force 0.013981 0.002500 NO RMS Force 0.002304 0.001667 NO Maximum Displacement 0.040860 0.010000 NO RMS Displacement 0.006482 0.006667 YES Predicted change in Energy=-7.466214D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.364971( 1) 3 3 N 2 1.341321( 2) 1 121.537( 42) 4 4 C 3 1.343742( 3) 2 119.169( 43) 1 0.592( 82) 0 5 5 C 4 1.363256( 4) 3 121.497( 44) 2 -0.190( 83) 0 6 6 C 1 1.403566( 5) 2 121.475( 45) 3 -1.109( 84) 0 7 7 C 6 1.532006( 6) 1 122.985( 46) 2 177.830( 85) 0 8 8 Si 7 1.945317( 7) 6 117.128( 47) 1 555.938( 86) 0 9 9 C 8 1.902178( 8) 7 110.730( 48) 6 308.277( 87) 0 10 10 C 8 1.883449( 9) 7 109.584( 49) 6 193.106( 88) 0 11 11 C 8 1.880417( 10) 7 110.588( 50) 6 70.341( 89) 0 12 12 Si 7 1.961385( 11) 6 114.973( 51) 1 345.000( 90) 0 13 13 C 12 1.879453( 12) 7 113.153( 52) 6 194.716( 91) 0 14 14 C 12 1.888385( 13) 7 107.712( 53) 6 76.596( 92) 0 15 15 C 12 1.890844( 14) 7 111.874( 54) 6 312.741( 93) 0 16 16 C 3 1.495528( 15) 2 121.121( 55) 1 180.944( 94) 0 17 17 H 1 1.062551( 16) 2 117.308( 56) 3 181.591( 95) 0 18 18 H 2 1.068697( 17) 1 121.521( 57) 6 179.237( 96) 0 19 19 H 4 1.069546( 18) 3 116.748( 58) 2 179.931( 97) 0 20 20 H 5 1.062563( 19) 4 117.566( 59) 3 179.856( 98) 0 21 21 H 7 1.104443( 20) 6 102.872( 60) 1 447.361( 99) 0 22 22 H 9 1.087010( 21) 8 108.569( 61) 7 216.115(100) 0 23 23 H 9 1.087702( 22) 8 113.603( 62) 7 98.429(101) 0 24 24 H 9 1.088003( 23) 8 113.163( 63) 7 334.603(102) 0 25 25 H 10 1.087858( 24) 8 108.248( 64) 7 158.873(103) 0 26 26 H 10 1.088254( 25) 8 112.690( 65) 7 40.881(104) 0 27 27 H 10 1.082355( 26) 8 113.652( 66) 7 277.743(105) 0 28 28 H 11 1.088236( 27) 8 110.155( 67) 7 181.455(106) 0 29 29 H 11 1.087722( 28) 8 111.713( 68) 7 62.402(107) 0 30 30 H 11 1.087959( 29) 8 112.661( 69) 7 301.196(108) 0 31 31 H 13 1.089289( 30) 12 107.209( 70) 7 180.564(109) 0 32 32 H 13 1.085969( 31) 12 112.987( 71) 7 63.052(110) 0 33 33 H 13 1.084486( 32) 12 113.850( 72) 7 298.870(111) 0 34 34 H 14 1.088408( 33) 12 109.068( 73) 7 175.644(112) 0 35 35 H 14 1.088838( 34) 12 110.443( 74) 7 58.419(113) 0 36 36 H 14 1.086648( 35) 12 115.762( 75) 7 296.376(114) 0 37 37 H 15 1.079502( 36) 12 117.172( 76) 7 63.891(115) 0 38 38 H 15 1.090357( 37) 12 109.514( 77) 7 -58.610(116) 0 39 39 H 15 1.089329( 38) 12 108.809( 78) 7 185.424(117) 0 40 40 H 16 1.079121( 39) 3 108.962( 79) 2 -121.012(118) 0 41 41 H 16 1.079270( 40) 3 109.027( 80) 2 118.175(119) 0 42 42 H 16 1.077664( 41) 3 108.817( 81) 2 -1.502(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.364971 3 7 0 1.143217 0.000000 2.066539 4 6 0 2.315079 0.012115 1.409095 5 6 0 2.367462 0.020525 0.046872 6 6 0 1.196831 0.023177 -0.732841 7 6 0 1.238609 -0.024677 -2.263529 8 14 0 2.944262 -0.460669 -3.091126 9 6 0 4.326449 0.657051 -2.413969 10 6 0 2.869621 -0.073545 -4.932849 11 6 0 3.379581 -2.266213 -2.797056 12 14 0 -0.436282 -0.578759 -3.120715 13 6 0 -0.222260 -1.044143 -4.929017 14 6 0 -1.623769 0.888411 -3.063406 15 6 0 -1.165456 -2.123290 -2.309532 16 6 0 1.132467 -0.021097 3.561880 17 1 0 -0.943767 0.026221 -0.487475 18 1 0 -0.910990 -0.005501 1.923703 19 1 0 3.202214 0.012791 2.006522 20 1 0 3.327557 0.032329 -0.408233 21 1 0 1.153741 1.039820 -2.545378 22 1 0 5.018908 0.879295 -3.221866 23 1 0 4.919116 0.190521 -1.630266 24 1 0 3.960708 1.611008 -2.039867 25 1 0 3.887751 0.042293 -5.298129 26 1 0 2.349672 0.858591 -5.145149 27 1 0 2.406518 -0.854329 -5.522259 28 1 0 4.346401 -2.495879 -3.240643 29 1 0 2.650654 -2.934774 -3.249640 30 1 0 3.441668 -2.515620 -1.739892 31 1 0 -1.204377 -1.323735 -5.308260 32 1 0 0.427432 -1.902504 -5.072002 33 1 0 0.141233 -0.233116 -5.550482 34 1 0 -2.533702 0.630640 -3.602114 35 1 0 -1.189258 1.749318 -3.568981 36 1 0 -1.922969 1.215385 -2.071250 37 1 0 -1.476452 -2.038876 -1.279251 38 1 0 -0.444154 -2.939058 -2.365433 39 1 0 -2.036346 -2.442196 -2.880923 40 1 0 1.648187 0.853001 3.928606 41 1 0 1.619412 -0.921244 3.904579 42 1 0 0.110087 -0.007953 3.902359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364971 0.000000 3 N 2.361679 1.341321 0.000000 4 C 2.710219 2.315531 1.343742 0.000000 5 C 2.368015 2.709739 2.361833 1.363256 0.000000 6 C 1.403566 2.415317 2.799989 2.416297 1.406533 7 C 2.580373 3.834159 4.331189 3.827311 2.571830 8 Si 4.293711 5.360755 5.482471 4.568521 3.226651 9 C 4.997711 5.781891 5.535308 4.367764 3.209132 10 C 5.707288 6.921175 7.209529 6.366719 5.005860 11 C 4.937693 5.820632 5.813054 4.900576 3.787015 12 Si 3.203774 4.543862 5.453199 5.332757 4.272438 13 C 5.043297 6.383880 7.203650 6.908360 5.709611 14 C 3.579155 4.799627 5.895915 6.023759 5.133905 15 C 3.346728 4.400979 5.384081 5.522885 4.757110 16 C 3.737635 2.471707 1.495528 2.456452 3.725886 17 H 1.062551 2.079168 3.298360 3.770577 3.354072 18 H 2.128512 1.068697 2.059174 3.266903 3.777753 19 H 3.778951 3.265873 2.059912 1.069546 2.130046 20 H 3.352660 3.770667 3.301043 2.080433 1.062563 21 H 2.981827 4.207514 4.727697 4.247675 3.038395 22 H 6.028517 6.855776 6.615237 5.432171 4.295614 23 H 5.185727 5.762416 5.287729 4.006314 3.058206 24 H 4.737469 5.465846 5.234135 4.142450 3.069617 25 H 6.571648 7.714486 7.859554 6.889198 5.557048 26 H 5.721075 6.974224 7.362144 6.608769 5.259254 27 H 6.084123 7.345416 7.740521 6.985897 5.637563 28 H 5.968449 6.806783 6.682513 5.660068 4.588708 29 H 5.118499 6.077294 6.256758 5.522732 4.436325 30 H 4.604416 5.273860 5.108830 4.192226 3.283059 31 H 5.601823 6.909038 7.851823 7.700255 6.575904 32 H 5.433914 6.725834 7.422306 7.016665 5.802123 33 H 5.557170 6.920822 7.686177 7.295303 6.029163 34 H 4.448885 5.611531 6.786093 7.000390 6.140745 35 H 4.148744 5.368271 6.345048 6.330837 5.358487 36 H 3.076532 4.120993 5.291498 5.614420 4.931727 37 H 2.823722 3.650867 4.713171 5.080302 4.558005 38 H 3.798765 4.769827 5.549792 5.529001 4.741681 39 H 4.290774 5.304587 6.367992 6.585043 5.833567 40 H 4.344891 3.164863 2.109478 2.738571 4.034629 41 H 4.326306 3.149730 2.110413 2.753644 4.040843 42 H 3.903919 2.539787 2.106574 3.328477 4.467810 6 7 8 9 10 6 C 0.000000 7 C 1.532006 0.000000 8 Si 2.974748 1.945317 0.000000 9 C 3.608669 3.165777 1.902178 0.000000 10 C 4.521908 3.128555 1.883449 3.000146 0.000000 11 C 3.777126 3.145297 1.880417 3.096577 3.103137 12 Si 2.954882 1.961385 3.382734 4.970947 3.803691 13 C 4.556412 3.205975 3.707445 5.469029 3.240649 14 C 3.759780 3.109137 4.763159 5.990023 4.960920 15 C 3.560011 3.191523 4.501664 6.156478 5.231165 16 C 4.295431 5.826377 6.909292 6.809711 8.670690 17 H 2.154617 2.814200 4.704554 5.646636 5.857750 18 H 3.391306 4.706809 6.341818 6.832652 7.830067 19 H 3.394963 4.700052 5.126082 4.606486 6.947873 20 H 2.155329 2.794472 2.754610 2.326164 4.548963 21 H 2.078632 1.104443 2.399015 3.198414 3.143858 22 H 4.640738 4.003279 2.473208 1.087010 2.907715 23 H 3.832594 3.740784 2.541301 1.087702 3.895795 24 H 3.445075 3.183601 2.535775 1.088003 3.521014 25 H 5.299364 4.028800 2.452346 2.981402 1.087858 26 H 4.636316 3.212220 2.512567 3.377515 1.088254 27 H 5.017159 3.559727 2.520822 3.953716 1.082355 28 H 4.749158 4.089006 2.475971 3.259564 3.303354 29 H 4.146969 3.381560 2.496503 4.050659 3.326825 30 H 3.535383 3.366373 2.509197 3.362002 4.060288 31 H 5.339891 4.114136 4.782444 6.549082 4.278010 32 H 4.809214 3.474444 3.512433 5.368313 3.054298 33 H 4.938587 3.471561 3.735931 5.305294 2.801970 34 H 4.745379 4.056054 5.608935 6.962331 5.609156 35 H 4.088604 3.278079 4.711515 5.740219 4.653758 36 H 3.598035 3.401514 5.247784 6.283662 5.728788 37 H 3.420098 3.520988 5.031534 6.498405 6.008299 38 H 3.759392 3.366852 4.260329 5.974363 5.077784 39 H 4.598452 4.117147 5.364428 7.092851 5.821462 40 H 4.756198 6.267425 7.258249 6.887651 8.993096 41 H 4.751439 6.244550 7.134932 7.052880 8.965587 42 H 4.760993 6.268334 7.559519 7.623380 9.256361 11 12 13 14 15 11 C 0.000000 12 Si 4.184860 0.000000 13 C 4.360272 1.879453 0.000000 14 C 5.920819 1.888385 3.029768 0.000000 15 C 4.573342 1.890844 2.985947 3.138267 0.000000 16 C 7.108174 6.886874 8.658940 7.233149 6.646288 17 H 5.411169 2.749090 4.625316 2.800213 2.826559 18 H 6.767967 5.099032 6.965120 5.116481 4.740260 19 H 5.319744 6.314835 7.806781 7.054146 6.501362 20 H 3.315490 4.679472 5.847861 5.683171 5.333741 21 H 3.993439 2.340723 3.452248 2.829459 3.929321 22 H 3.572405 5.647588 5.838136 6.644573 6.935000 23 H 3.125237 5.611908 6.232167 6.734261 6.545008 24 H 3.992979 5.029596 5.735350 5.723300 6.347855 25 H 3.441336 4.880993 4.267174 6.007225 6.257504 26 H 4.042110 3.731735 3.206547 4.485842 5.411882 27 H 3.219782 3.731603 2.701563 5.032526 4.968991 28 H 1.088236 5.154007 5.082403 6.864966 5.602353 29 H 1.087722 3.885434 3.827327 5.737779 4.013104 30 H 1.087959 4.549351 5.075444 6.244819 4.658756 31 H 5.311033 2.435223 1.089289 3.179442 3.103735 32 H 3.744708 2.511139 1.085969 4.003884 3.196448 33 H 4.711871 2.521261 1.084486 3.249400 3.972902 34 H 6.633761 2.468515 3.147751 1.088408 3.335716 35 H 6.131447 2.487541 3.253953 1.088838 4.072331 36 H 6.384775 2.555498 4.020536 1.086648 3.431815 37 H 5.092786 2.569997 3.985384 3.431314 1.079502 38 H 3.906401 2.478210 3.195607 4.065486 1.090357 39 H 5.419434 2.467813 3.072483 3.361021 1.089329 40 H 7.613261 7.489184 9.249606 7.719791 7.462524 41 H 7.058261 7.327887 9.024372 7.895941 6.914881 42 H 7.789190 7.067383 8.898165 7.234058 6.685002 16 17 18 19 20 16 C 0.000000 17 H 4.550853 0.000000 18 H 2.619081 2.411609 0.000000 19 H 2.589235 4.838322 4.114078 0.000000 20 H 4.536857 4.272063 4.837834 2.418085 0.000000 21 H 6.198758 3.108358 5.032742 5.096158 3.210592 22 H 7.869837 6.614992 7.900850 5.602432 3.390361 23 H 6.429764 5.975480 6.830758 4.025614 2.012821 24 H 6.484002 5.382875 6.485093 4.416205 2.356976 25 H 9.278758 6.818080 8.670931 7.336808 4.921889 26 H 8.835598 5.764851 7.832448 7.251800 4.906867 27 H 9.210812 6.111369 8.195652 7.620208 5.271407 28 H 7.920116 6.475091 7.778986 5.927506 3.930957 29 H 7.562487 5.414509 6.930327 6.051413 4.163591 30 H 6.297924 5.221259 6.218381 4.526126 2.877217 31 H 9.264831 5.013010 7.356977 8.643517 6.810844 32 H 8.864574 5.159269 7.370880 7.840489 5.822803 33 H 9.168568 5.184449 7.551319 8.157106 6.055232 34 H 8.073931 3.548829 5.794180 8.046071 6.701731 35 H 7.705450 3.539069 5.772902 7.306626 5.774079 36 H 6.526617 2.209365 4.298176 6.658976 5.633229 37 H 5.857852 2.274925 3.835788 6.074171 5.303495 38 H 6.792148 3.545309 5.217316 6.412754 5.185130 39 H 7.577124 3.607687 5.503484 7.573413 6.403821 40 H 1.079121 5.186865 3.362447 2.610624 4.722495 41 H 1.079270 5.172786 3.341466 2.642027 4.735759 42 H 1.077664 4.514689 2.226586 3.627103 5.379120 21 22 23 24 25 21 H 0.000000 22 H 3.927203 0.000000 23 H 3.966962 1.737112 0.000000 24 H 2.908756 1.747086 1.761846 0.000000 25 H 4.005934 2.508178 3.812991 3.616968 0.000000 26 H 2.867386 3.290026 4.404857 3.578317 1.747979 27 H 3.744205 3.888682 4.748944 4.540974 1.745914 28 H 4.814317 3.441572 3.184032 4.296178 3.299382 29 H 4.305128 4.489601 4.187572 4.883024 3.819638 30 H 4.304018 4.026087 3.085136 4.169945 4.404878 31 H 4.333662 6.923559 7.301902 6.780355 5.272182 32 H 3.945709 5.678297 6.033367 5.832893 3.975823 33 H 3.417044 5.518300 6.194815 5.505779 3.765094 34 H 3.857636 7.566263 7.721812 6.751230 6.667659 35 H 2.653449 6.278436 6.595506 5.373963 5.628490 36 H 3.117975 7.044610 6.932455 5.897047 6.749323 37 H 4.242565 7.381001 6.782087 6.592640 7.018355 38 H 4.291517 6.719996 6.252951 6.341286 6.021176 39 H 4.734309 7.805457 7.541471 7.287009 6.863708 40 H 6.495525 7.905169 6.483742 6.445540 9.529193 41 H 6.757557 8.098440 6.539004 6.872438 9.526993 42 H 6.615161 8.697028 7.333218 7.263495 9.945966 26 27 28 29 30 26 H 0.000000 27 H 1.754861 0.000000 28 H 4.343563 3.415202 0.000000 29 H 4.251254 3.090736 1.751647 0.000000 30 H 4.916659 4.258841 1.752480 1.755202 0.000000 31 H 4.173778 3.647561 6.038220 4.657749 5.978259 32 H 3.365115 2.284334 4.366267 3.054390 4.534808 33 H 2.496663 2.349089 5.304611 4.346265 5.533832 34 H 5.126428 5.504350 7.565819 6.301902 7.005132 35 H 3.975138 4.850142 6.983769 6.065280 6.555970 36 H 5.275568 5.910807 7.378751 6.287324 6.542899 37 H 6.162768 5.872285 6.161293 4.660266 4.962598 38 H 5.473064 4.736874 4.889972 3.218646 3.958563 39 H 5.937935 5.407127 6.393101 4.727214 5.596069 40 H 9.100832 9.633737 8.360232 8.177982 6.833451 41 H 9.251955 9.459878 7.808338 7.503374 6.141881 42 H 9.360771 9.737215 8.669406 8.134608 7.015897 31 32 33 34 35 31 H 0.000000 32 H 1.747453 0.000000 33 H 1.748939 1.760030 0.000000 34 H 2.915069 4.164818 3.420159 0.000000 35 H 3.531144 4.267149 3.102675 1.749305 0.000000 36 H 4.176331 4.924442 4.296991 1.748846 1.751176 37 H 4.101020 4.245979 4.911322 3.693208 4.435737 38 H 3.442011 3.026487 4.220110 4.317214 4.897406 39 H 2.799123 3.341003 4.092484 3.195278 4.331256 40 H 9.909339 9.491785 9.659382 8.616808 8.066492 41 H 9.644283 9.108386 9.594619 8.718208 8.418708 42 H 9.396521 9.177646 9.455573 7.982138 7.784422 36 37 38 39 40 36 H 0.000000 37 H 3.378883 0.000000 38 H 4.419597 1.748073 0.000000 39 H 3.747842 1.743991 1.745760 0.000000 40 H 6.991620 6.726670 7.640192 8.414499 0.000000 41 H 7.268025 6.140486 6.902386 7.856265 1.774641 42 H 6.427587 5.787126 6.941454 7.519683 1.762862 41 42 41 H 0.000000 42 H 1.764133 0.000000 Interatomic angles: C1-C2-N3=121.5366 C2-N3-C4=119.1686 N3-C4-C5=121.4973 C2-C1-C6=121.4751 C1-C6-C7=122.9848 C6-C7-Si8=117.1277 C7-Si8-C9=110.7302 C7-Si8-C10=109.5842 C9-Si8-C10=104.8402 C7-Si8-C11=110.5882 C9-Si8-C11=109.8961 C10-Si8-C11=111.0665 C6-C7-Si12=114.9731 Si8-C7-Si12=119.9661 C7-Si12-C13=113.1535 C7-Si12-C14=107.7123 C13-Si12-C14=107.0492 C7-Si12-C15=111.8744 C13-Si12-C15=104.7389 C14-Si12-C15=112.2794 C2-N3-C16=121.1212 C4-N3-C16=119.7092 C2-C1-H17=117.3083 C6-C1-H17=121.1603 C1-C2-H18=121.5213 N3-C2-H18=116.9413 N3-C4-H19=116.748 C5-C4-H19=121.7546 C4-C5-H20=117.5662 C6-C7-H21=102.872 Si8-C7-H21=100.0685 Si12-C7-H21= 95.4589 Si8-C9-H22=108.5689 Si8-C9-H23=113.6028 H22-C9-H23=106.0272 Si8-C9-H24=113.1629 H22-C9-H24=106.8838 H23-C9-H24=108.1492 Si8-C10-H25=108.2483 Si8-C10-H26=112.6903 H25-C10-H26=106.8847 Si8-C10-H27=113.6522 H25-C10-H27=107.1217 H26-C10-H27=107.8922 Si8-C11-H28=110.1554 Si8-C11-H29=111.7133 H28-C11-H29=107.2205 Si8-C11-H30=112.6615 H28-C11-H30=107.2775 H29-C11-H30=107.5566 Si12-C13-H31=107.2093 Si12-C13-H32=112.9872 H31-C13-H32=106.8988 Si12-C13-H33=113.8501 H31-C13-H33=107.1359 H32-C13-H33=108.3687 Si12-C14-H34=109.0684 Si12-C14-H35=110.4426 H34-C14-H35=106.9214 Si12-C14-H36=115.7623 H34-C14-H36=107.0365 H35-C14-H36=107.2124 Si12-C15-H37=117.1723 Si12-C15-H38=109.5139 H37-C15-H38=107.3386 Si12-C15-H39=108.8088 H37-C15-H39=107.049 H38-C15-H39=106.4365 N3-C16-H40=108.9615 N3-C16-H41=109.0269 H40-C16-H41=110.6124 N3-C16-H42=108.8172 H40-C16-H42=109.6421 H41-C16-H42=109.7481 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.672057 -1.183161 -0.239282 2 6 0 -3.029722 -1.163655 -0.099599 3 7 0 -3.706354 -0.011550 0.018575 4 6 0 -3.031949 1.150263 -0.013203 5 6 0 -1.676902 1.183482 -0.158839 6 6 0 -0.923321 0.002986 -0.288758 7 6 0 0.604813 0.020825 -0.396142 8 14 0 1.503901 1.694534 0.021706 9 6 0 0.742357 3.132244 -0.963850 10 6 0 3.295031 1.610003 -0.554565 11 6 0 1.403009 2.057341 1.864030 12 14 0 1.482703 -1.688057 -0.001096 13 6 0 3.332599 -1.519753 0.285090 14 6 0 1.254558 -2.811559 -1.501660 15 6 0 0.819358 -2.470168 1.587477 16 6 0 -5.191746 -0.001811 0.192132 17 1 0 -1.207342 -2.131848 -0.353517 18 1 0 -3.601782 -2.065986 -0.073913 19 1 0 -3.609811 2.045081 0.083252 20 1 0 -1.207645 2.136616 -0.178194 21 1 0 0.775372 -0.023013 -1.486456 22 1 0 1.536167 3.821859 -1.239326 23 1 0 0.021253 3.715811 -0.395911 24 1 0 0.266509 2.812517 -1.888563 25 1 0 3.665443 2.626794 -0.665774 26 1 0 3.401807 1.126919 -1.523855 27 1 0 3.952075 1.105951 0.142369 28 1 0 1.885480 3.007157 2.086130 29 1 0 1.907626 1.294427 2.452641 30 1 0 0.378006 2.123937 2.222625 31 1 0 3.720037 -2.518124 0.484330 32 1 0 3.574110 -0.909014 1.149960 33 1 0 3.875029 -1.131238 -0.569858 34 1 0 1.799727 -3.739176 -1.337501 35 1 0 1.677964 -2.348333 -2.391446 36 1 0 0.228932 -3.082469 -1.737254 37 1 0 -0.219751 -2.762565 1.596392 38 1 0 0.971249 -1.784847 2.421830 39 1 0 1.403973 -3.361830 1.810640 40 1 0 -5.635808 0.555566 -0.618202 41 1 0 -5.432087 0.451518 1.141634 42 1 0 -5.550680 -1.017752 0.172433 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5415933 0.3046175 0.2246339 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1413.2333475394 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65151351 A.U. after 12 cycles Convg = 0.4425D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000299855 0.009186756 -0.000896859 2 6 0.000068170 -0.000471658 0.000264807 3 7 -0.000590905 -0.000305041 0.000214250 4 6 -0.000039902 0.000341057 -0.000194602 5 6 -0.000197028 0.000864418 0.000084092 6 6 0.002479234 -0.017515498 0.000398491 7 6 -0.006316654 0.018631152 -0.001744658 8 14 -0.001685833 -0.002057240 -0.001333021 9 6 0.000236218 -0.000144505 0.000322033 10 6 0.000300868 -0.000109578 -0.000057988 11 6 -0.000107223 0.000094875 0.000135861 12 14 0.002793740 -0.010114699 0.001926385 13 6 -0.000723040 0.001329566 -0.000459016 14 6 0.000049079 -0.000445947 0.000318670 15 6 0.002238665 -0.001758576 -0.003799353 16 6 0.000174930 0.000314169 -0.000043129 17 1 -0.001137261 -0.001834838 -0.000993650 18 1 -0.000027947 0.000014233 -0.000107414 19 1 0.000024628 -0.000157125 -0.000008574 20 1 -0.000703806 -0.000548675 0.000872568 21 1 0.004177941 0.002151964 0.001333830 22 1 -0.000288716 0.000092847 -0.000351938 23 1 0.000311872 -0.000056083 -0.000182412 24 1 0.000198174 0.000248697 -0.000525837 25 1 0.000195060 -0.000080233 0.000094963 26 1 0.000428133 -0.000035373 0.000107961 27 1 0.000397856 0.000141070 0.000135139 28 1 -0.000012273 -0.000157205 0.000017121 29 1 -0.000325470 0.000033160 0.000120775 30 1 -0.000205893 0.000065641 0.000168603 31 1 -0.000079232 0.000062276 0.000037659 32 1 -0.000130302 0.000147069 0.000253425 33 1 -0.000506950 -0.000478964 0.000029409 34 1 -0.000095039 0.000123092 0.000090899 35 1 -0.000260988 0.000146086 -0.000157571 36 1 0.000408176 -0.000309987 0.000144116 37 1 -0.000589199 0.001404066 0.003281651 38 1 -0.000346805 0.000520214 0.000406511 39 1 0.000195738 0.000733696 0.000089258 40 1 0.000026542 0.000031699 0.000087286 41 1 -0.000071777 -0.000029233 -0.000038724 42 1 0.000037075 -0.000067344 -0.000041016 ------------------------------------------------------------------- Cartesian Forces: Max 0.018631152 RMS 0.002798028 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.001090( 1) 3 N 2 -0.000655( 2) 1 0.002695( 42) 4 C 3 -0.001163( 3) 2 -0.000751( 43) 1 0.000978( 82) 0 5 C 4 -0.000989( 4) 3 -0.001238( 44) 2 0.000796( 83) 0 6 C 1 0.001795( 5) 2 0.006955( 45) 3 0.004186( 84) 0 7 C 6 -0.000713( 6) 1 -0.011710( 46) 2 0.003627( 85) 0 8 Si 7 0.000525( 7) 6 0.001714( 47) 1 0.011614( 86) 0 9 C 8 0.000153( 8) 7 0.003528( 48) 6 -0.002880( 87) 0 10 C 8 -0.000344( 9) 7 0.005142( 49) 6 0.001790( 88) 0 11 C 8 -0.000117( 10) 7 -0.003690( 50) 6 -0.000304( 89) 0 12 Si 7 -0.001026( 11) 6 -0.014946( 51) 1 -0.033142( 90) 0 13 C 12 -0.000293( 12) 7 0.004759( 52) 6 -0.003733( 91) 0 14 C 12 -0.000430( 13) 7 -0.000469( 53) 6 -0.002643( 92) 0 15 C 12 -0.001322( 14) 7 -0.004096( 54) 6 0.001521( 93) 0 16 C 3 -0.000040( 15) 2 0.000341( 55) 1 -0.000403( 94) 0 17 H 1 0.001421( 16) 2 0.000773( 56) 3 -0.003329( 95) 0 18 H 2 -0.000032( 17) 1 -0.000214( 57) 6 -0.000025( 96) 0 19 H 4 0.000016( 18) 3 0.000039( 58) 2 0.000284( 97) 0 20 H 5 -0.001016( 19) 4 -0.000979( 59) 3 0.000956( 98) 0 21 H 7 0.001413( 20) 6 -0.003427( 60) 1 0.008909( 99) 0 22 H 9 0.000097( 21) 8 -0.000675( 61) 7 0.000612( 100) 0 23 H 9 0.000063( 22) 8 0.000233( 62) 7 0.000644( 101) 0 24 H 9 -0.000029( 23) 8 0.000256( 63) 7 -0.001136( 102) 0 25 H 10 0.000142( 24) 8 -0.000350( 64) 7 0.000129( 103) 0 26 H 10 -0.000256( 25) 8 -0.000069( 65) 7 0.000683( 104) 0 27 H 10 -0.000346( 26) 8 0.000044( 66) 7 -0.000518( 105) 0 28 H 11 0.000015( 27) 8 0.000319( 67) 7 -0.000058( 106) 0 29 H 11 0.000147( 28) 8 -0.000316( 68) 7 -0.000527( 107) 0 30 H 11 0.000137( 29) 8 -0.000306( 69) 7 0.000351( 108) 0 31 H 13 0.000042( 30) 12 -0.000158( 70) 7 0.000123( 109) 0 32 H 13 -0.000228( 31) 12 -0.000460( 71) 7 0.000056( 110) 0 33 H 13 -0.000545( 32) 12 0.000567( 72) 7 -0.000632( 111) 0 34 H 14 0.000005( 33) 12 0.000340( 73) 7 0.000138( 112) 0 35 H 14 0.000085( 34) 12 0.000534( 74) 7 0.000384( 113) 0 36 H 14 -0.000074( 35) 12 -0.001051( 75) 7 0.000234( 114) 0 37 H 15 0.003412( 36) 12 -0.002453( 76) 7 -0.000100( 115) 0 38 H 15 -0.000639( 37) 12 0.000212( 77) 7 0.000718( 116) 0 39 H 15 -0.000418( 38) 12 -0.001091( 78) 7 -0.000700( 117) 0 40 H 16 0.000068( 39) 3 0.000139( 79) 2 -0.000013( 118) 0 41 H 16 -0.000020( 40) 3 -0.000067( 80) 2 -0.000149( 119) 0 42 H 16 -0.000049( 41) 3 -0.000053( 81) 2 0.000130( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.033141758 RMS 0.004044639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 5 out of a maximum of 130 on scan point 19 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 4 5 Eigenvalues --- -0.02362 0.00070 0.00188 0.00322 0.00548 Eigenvalues --- 0.00702 0.01313 0.02098 0.03634 0.04173 Eigenvalues --- 0.04991 0.05345 0.07662 0.07793 0.07842 Eigenvalues --- 0.08033 0.08238 0.08259 0.08295 0.08480 Eigenvalues --- 0.08771 0.09083 0.09398 0.09458 0.09693 Eigenvalues --- 0.10521 0.11530 0.12978 0.13542 0.15831 Eigenvalues --- 0.17149 0.17702 0.17832 0.18322 0.18741 Eigenvalues --- 0.18809 0.19526 0.19788 0.19930 0.20167 Eigenvalues --- 0.20627 0.20844 0.21770 0.21992 0.22771 Eigenvalues --- 0.23249 0.24453 0.26540 0.28337 0.29441 Eigenvalues --- 0.29956 0.30194 0.30295 0.30729 0.31172 Eigenvalues --- 0.31632 0.31729 0.31917 0.32376 0.32603 Eigenvalues --- 0.33091 0.33258 0.33335 0.33697 0.33923 Eigenvalues --- 0.34103 0.34207 0.34564 0.35112 0.35159 Eigenvalues --- 0.35579 0.35979 0.36405 0.37307 0.37616 Eigenvalues --- 0.38113 0.38352 0.38394 0.38422 0.38460 Eigenvalues --- 0.38487 0.38508 0.38543 0.38605 0.38623 Eigenvalues --- 0.38676 0.38822 0.39043 0.39289 0.39297 Eigenvalues --- 0.39497 0.39812 0.40165 0.40610 0.40793 Eigenvalues --- 0.41128 0.41174 0.41251 0.41313 0.41611 Eigenvalues --- 0.43059 0.43903 0.45900 0.47260 0.49119 Eigenvalues --- 0.51209 0.51757 0.52604 0.55761 0.56585 Eigenvalues --- 0.61541 0.66950 0.69763 0.76576 0.83432 Eigenvalues --- 1.05096 2.14970 3.48622 24.157081000.00000 RFO step: Lambda=-2.99179943D-02. Quartic linear search produced a step of 0.52222. Maximum step size ( 0.071) exceeded in Quadratic search. -- Step size scaled by 0.035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57942 0.00109 0.00020 0.00010 0.00030 2.57972 r2 2.53473 -0.00065 -0.00027 -0.00025 -0.00053 2.53420 r3 2.53930 -0.00116 0.00014 -0.00014 0.00000 2.53930 r4 2.57618 -0.00099 -0.00029 0.00035 0.00007 2.57625 r5 2.65236 0.00179 -0.00030 0.00007 -0.00023 2.65212 r6 2.89507 -0.00071 0.00024 0.00229 0.00253 2.89760 r7 3.67612 0.00053 0.00118 0.00343 0.00461 3.68073 r8 3.59460 0.00015 0.00022 0.00080 0.00102 3.59561 r9 3.55920 -0.00034 0.00005 0.00014 0.00019 3.55939 r10 3.55347 -0.00012 -0.00044 -0.00018 -0.00061 3.55286 r11 3.70648 -0.00103 0.00081 -0.00106 -0.00025 3.70624 r12 3.55165 -0.00029 -0.00004 -0.00016 -0.00020 3.55145 r13 3.56853 -0.00043 -0.00035 0.00133 0.00098 3.56951 r14 3.57318 -0.00132 0.00109 -0.00071 0.00038 3.57356 r15 2.82614 -0.00004 -0.00002 0.00004 0.00002 2.82616 r16 2.00793 0.00142 -0.00041 0.00025 -0.00017 2.00776 r17 2.01955 -0.00003 0.00001 0.00000 0.00001 2.01955 r18 2.02115 0.00002 -0.00001 0.00002 0.00001 2.02116 r19 2.00795 -0.00102 -0.00005 -0.00061 -0.00066 2.00729 r20 2.08710 0.00141 0.00067 -0.00082 -0.00015 2.08694 r21 2.05415 0.00010 -0.00008 -0.00001 -0.00009 2.05406 r22 2.05546 0.00006 0.00006 0.00023 0.00029 2.05575 r23 2.05603 -0.00003 -0.00003 -0.00006 -0.00009 2.05594 r24 2.05575 0.00014 -0.00006 -0.00002 -0.00008 2.05567 r25 2.05650 -0.00026 -0.00009 -0.00028 -0.00037 2.05613 r26 2.04535 -0.00035 0.00014 -0.00008 0.00006 2.04541 r27 2.05647 0.00002 0.00005 -0.00002 0.00003 2.05650 r28 2.05550 0.00015 0.00002 0.00000 0.00001 2.05551 r29 2.05594 0.00014 -0.00011 -0.00008 -0.00018 2.05576 r30 2.05846 0.00004 -0.00002 0.00002 0.00000 2.05846 r31 2.05218 -0.00023 0.00015 -0.00013 0.00002 2.05221 r32 2.04938 -0.00054 -0.00008 -0.00024 -0.00032 2.04906 r33 2.05679 0.00001 -0.00007 -0.00001 -0.00008 2.05671 r34 2.05761 0.00008 -0.00002 0.00005 0.00003 2.05764 r35 2.05347 -0.00007 0.00026 -0.00030 -0.00004 2.05343 r36 2.03996 0.00341 -0.00139 0.00184 0.00046 2.04042 r37 2.06048 -0.00064 0.00047 -0.00107 -0.00060 2.05988 r38 2.05853 -0.00042 0.00027 -0.00024 0.00003 2.05856 r39 2.03924 0.00007 -0.00002 -0.00003 -0.00005 2.03919 r40 2.03952 -0.00002 0.00001 0.00002 0.00004 2.03956 r41 2.03649 -0.00005 0.00002 -0.00001 0.00001 2.03650 a1 2.12121 0.00269 0.00025 -0.00040 -0.00016 2.12105 a2 2.07988 -0.00075 -0.00014 -0.00025 -0.00039 2.07949 a3 2.12053 -0.00124 -0.00014 0.00049 0.00036 2.12089 a4 2.12014 0.00696 0.00012 0.00065 0.00077 2.12091 a5 2.14649 -0.01171 0.00254 -0.00494 -0.00240 2.14409 a6 2.04426 0.00171 -0.00044 -0.00284 -0.00328 2.04099 a7 1.93261 0.00353 -0.00034 0.00354 0.00321 1.93581 a8 1.91260 0.00514 -0.00010 0.00199 0.00189 1.91450 a9 1.93013 -0.00369 0.00200 -0.00038 0.00161 1.93174 a10 2.00666 -0.01495 0.00614 -0.00850 -0.00236 2.00429 a11 1.97490 0.00476 -0.00155 0.00446 0.00291 1.97781 a12 1.87993 -0.00047 -0.00389 0.00272 -0.00117 1.87876 a13 1.95258 -0.00410 0.00537 -0.00268 0.00268 1.95526 a14 2.11396 0.00034 0.00001 0.00028 0.00029 2.11426 a15 2.04742 0.00077 -0.00066 -0.00007 -0.00073 2.04668 a16 2.12095 -0.00021 -0.00020 -0.00006 -0.00027 2.12068 a17 2.03764 0.00004 0.00002 -0.00003 -0.00001 2.03763 a18 2.05192 -0.00098 -0.00001 -0.00088 -0.00089 2.05102 a19 1.79546 -0.00343 -0.00262 0.00361 0.00099 1.79645 a20 1.89488 -0.00067 0.00037 -0.00156 -0.00119 1.89370 a21 1.98274 0.00023 -0.00095 0.00018 -0.00077 1.98197 a22 1.97507 0.00026 0.00065 0.00123 0.00188 1.97694 a23 1.88929 -0.00035 0.00008 -0.00102 -0.00094 1.88835 a24 1.96682 -0.00007 0.00087 0.00086 0.00173 1.96855 a25 1.98360 0.00004 -0.00094 0.00019 -0.00076 1.98285 a26 1.92258 0.00032 -0.00078 -0.00093 -0.00171 1.92086 a27 1.94976 -0.00032 -0.00024 0.00040 0.00017 1.94993 a28 1.96631 -0.00031 0.00058 0.00005 0.00062 1.96694 a29 1.87115 -0.00016 0.00017 -0.00131 -0.00113 1.87002 a30 1.97200 -0.00046 -0.00153 0.00010 -0.00143 1.97057 a31 1.98706 0.00057 0.00130 0.00117 0.00246 1.98952 a32 1.90360 0.00034 0.00049 0.00038 0.00087 1.90447 a33 1.92759 0.00053 0.00019 -0.00019 0.00001 1.92760 a34 2.02043 -0.00105 -0.00135 0.00088 -0.00047 2.01996 a35 2.04504 -0.00245 0.00509 -0.00104 0.00405 2.04909 a36 1.91138 0.00021 -0.00265 0.00156 -0.00109 1.91029 a37 1.89907 -0.00109 -0.00070 -0.00196 -0.00267 1.89641 a38 1.90174 0.00014 -0.00010 0.00004 -0.00006 1.90168 a39 1.90288 -0.00007 0.00003 -0.00010 -0.00007 1.90281 a40 1.89922 -0.00005 0.00006 -0.00007 -0.00001 1.89921 d1 0.01033 0.00098 0.00168 -0.00068 0.00101 0.01133 d2 -0.00332 0.00080 -0.00126 -0.00093 -0.00219 -0.00551 d3 -0.01936 0.00419 -0.00021 0.00271 0.00250 -0.01686 d4 3.10372 0.00363 -0.00230 0.00539 0.00309 3.10681 d6 5.38045 -0.00288 -0.00248 -0.01096 -0.01343 5.36701 d7 3.37034 0.00179 -0.00206 -0.00969 -0.01175 3.35858 d8 1.22768 -0.00030 -0.00185 -0.01016 -0.01201 1.21567 d10 3.39843 -0.00373 -0.00945 -0.01054 -0.01999 3.37844 d11 1.33685 -0.00264 -0.01016 -0.00892 -0.01908 1.31777 d12 5.45836 0.00152 -0.01189 -0.00734 -0.01923 5.43913 d13 3.15807 -0.00040 0.00200 0.00135 0.00336 3.16143 d14 3.16937 -0.00333 0.00317 -0.00321 -0.00004 3.16933 d15 3.12827 -0.00002 -0.00005 0.00163 0.00159 3.12986 d16 3.14040 0.00028 -0.00149 -0.00081 -0.00231 3.13809 d17 3.13907 0.00096 -0.00150 -0.00005 -0.00154 3.13753 d18 7.80793 0.00891 0.02134 0.02877 0.05011 7.85804 d19 3.77192 0.00061 0.00022 0.00463 0.00485 3.77677 d20 1.71791 0.00064 0.00105 0.00620 0.00724 1.72516 d21 5.83992 -0.00114 0.00122 0.00359 0.00480 5.84473 d22 2.77285 0.00013 -0.00135 -0.00622 -0.00757 2.76528 d23 0.71351 0.00068 -0.00203 -0.00628 -0.00831 0.70520 d24 4.84753 -0.00052 -0.00176 -0.00715 -0.00892 4.83861 d25 3.16698 -0.00006 0.00233 0.00543 0.00776 3.17474 d26 1.08912 -0.00053 0.00299 0.00609 0.00908 1.09820 d27 5.25687 0.00035 0.00220 0.00511 0.00731 5.26419 d28 3.15144 0.00012 0.00344 0.01126 0.01470 3.16614 d29 1.10046 0.00006 0.00431 0.01262 0.01693 1.11738 d30 5.21627 -0.00063 0.00454 0.01150 0.01604 5.23231 d31 3.06557 0.00014 -0.00318 -0.01179 -0.01498 3.05060 d32 1.01960 0.00038 -0.00390 -0.01167 -0.01557 1.00403 d33 5.17274 0.00023 -0.00321 -0.01189 -0.01511 5.15764 d34 1.11511 -0.00010 -0.00206 -0.00820 -0.01025 1.10485 d35 -1.02294 0.00072 -0.00303 -0.00790 -0.01093 -1.03388 d36 3.23626 -0.00070 0.00049 -0.00907 -0.00858 3.22767 d37 -2.11206 -0.00001 -0.00473 -0.01748 -0.02221 -2.13427 d38 2.06254 -0.00015 -0.00462 -0.01750 -0.02211 2.04043 d39 -0.02621 0.00013 -0.00489 -0.01773 -0.02262 -0.04883 d5 9.70295 0.01161 0.01386 0.03340 0.04726 9.75021 d9 6.02139 -0.03314 0.00000 0.00000 0.00000 6.02139 Item Value Threshold Converged? Maximum Force 0.014946 0.002500 NO RMS Force 0.002696 0.001667 NO Maximum Displacement 0.050110 0.010000 NO RMS Displacement 0.009252 0.006667 NO Predicted change in Energy=-1.193166D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.365130( 1) 3 3 N 2 1.341043( 2) 1 121.527( 42) 4 4 C 3 1.343741( 3) 2 119.146( 43) 1 0.649( 82) 0 5 5 C 4 1.363291( 4) 3 121.518( 44) 2 -0.316( 83) 0 6 6 C 1 1.403444( 5) 2 121.519( 45) 3 -0.966( 84) 0 7 7 C 6 1.533343( 6) 1 122.847( 46) 2 178.007( 85) 0 8 8 Si 7 1.947758( 7) 6 116.940( 47) 1 558.646( 86) 0 9 9 C 8 1.902716( 8) 7 110.914( 48) 6 307.507( 87) 0 10 10 C 8 1.883548( 9) 7 109.693( 49) 6 192.433( 88) 0 11 11 C 8 1.880093( 10) 7 110.681( 50) 6 69.653( 89) 0 12 12 Si 7 1.961255( 11) 6 114.838( 51) 1 345.000( 90) 0 13 13 C 12 1.879345( 12) 7 113.320( 52) 6 193.571( 91) 0 14 14 C 12 1.888901( 13) 7 107.645( 53) 6 75.503( 92) 0 15 15 C 12 1.891046( 14) 7 112.028( 54) 6 311.639( 93) 0 16 16 C 3 1.495538( 15) 2 121.138( 55) 1 181.136( 94) 0 17 17 H 1 1.062462( 16) 2 117.266( 56) 3 181.589( 95) 0 18 18 H 2 1.068702( 17) 1 121.506( 57) 6 179.327( 96) 0 19 19 H 4 1.069550( 18) 3 116.747( 58) 2 179.799( 97) 0 20 20 H 5 1.062212( 19) 4 117.515( 59) 3 179.767( 98) 0 21 21 H 7 1.104363( 20) 6 102.929( 60) 1 450.232( 99) 0 22 22 H 9 1.086964( 21) 8 108.501( 61) 7 216.393(100) 0 23 23 H 9 1.087856( 22) 8 113.558( 62) 7 98.844(101) 0 24 24 H 9 1.087957( 23) 8 113.270( 63) 7 334.878(102) 0 25 25 H 10 1.087816( 24) 8 108.194( 64) 7 158.439(103) 0 26 26 H 10 1.088060( 25) 8 112.789( 65) 7 40.405(104) 0 27 27 H 10 1.082387( 26) 8 113.609( 66) 7 277.232(105) 0 28 28 H 11 1.088255( 27) 8 110.057( 67) 7 181.899(106) 0 29 29 H 11 1.087730( 28) 8 111.723( 68) 7 62.922(107) 0 30 30 H 11 1.087862( 29) 8 112.697( 69) 7 301.616(108) 0 31 31 H 13 1.089292( 30) 12 107.144( 70) 7 181.406(109) 0 32 32 H 13 1.085981( 31) 12 112.905( 71) 7 64.021(110) 0 33 33 H 13 1.084318( 32) 12 113.991( 72) 7 299.789(111) 0 34 34 H 14 1.088366( 33) 12 109.118( 73) 7 174.786(112) 0 35 35 H 14 1.088855( 34) 12 110.443( 74) 7 57.527(113) 0 36 36 H 14 1.086628( 35) 12 115.735( 75) 7 295.511(114) 0 37 37 H 15 1.079743( 36) 12 117.404( 76) 7 63.303(115) 0 38 38 H 15 1.090041( 37) 12 109.452( 77) 7 -59.237(116) 0 39 39 H 15 1.089344( 38) 12 108.656( 78) 7 184.932(117) 0 40 40 H 16 1.079093( 39) 3 108.958( 79) 2 -122.285(118) 0 41 41 H 16 1.079291( 40) 3 109.023( 80) 2 116.908(119) 0 42 42 H 16 1.077667( 41) 3 108.817( 81) 2 -2.798(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.365130 3 7 0 1.143091 0.000000 2.066372 4 6 0 2.314584 0.013297 1.408293 5 6 0 2.366722 0.020355 0.046017 6 6 0 1.196214 0.020170 -0.733703 7 6 0 1.232900 -0.024016 -2.265970 8 14 0 2.917231 -0.545255 -3.093677 9 6 0 4.354695 0.511415 -2.432258 10 6 0 2.860776 -0.169824 -4.938567 11 6 0 3.271706 -2.366167 -2.788102 12 14 0 -0.448904 -0.569322 -3.114911 13 6 0 -0.258359 -1.000545 -4.934163 14 6 0 -1.640227 0.893251 -3.017065 15 6 0 -1.167018 -2.131448 -2.327428 16 6 0 1.133054 -0.025389 3.561661 17 1 0 -0.944046 0.026191 -0.486742 18 1 0 -0.911148 -0.004667 1.923622 19 1 0 3.202030 0.016135 2.005260 20 1 0 3.326790 0.034667 -0.408251 21 1 0 1.205474 1.044244 -2.544695 22 1 0 5.050250 0.696169 -3.246849 23 1 0 4.931654 0.020691 -1.651401 24 1 0 4.038006 1.483776 -2.060947 25 1 0 3.883558 -0.097074 -5.301840 26 1 0 2.377882 0.779524 -5.160886 27 1 0 2.369332 -0.937473 -5.522313 28 1 0 4.230201 -2.638372 -3.225698 29 1 0 2.517551 -3.004898 -3.242447 30 1 0 3.317721 -2.612985 -1.729610 31 1 0 -1.247696 -1.262039 -5.307510 32 1 0 0.379138 -1.864065 -5.099348 33 1 0 0.108433 -0.183137 -5.544943 34 1 0 -2.549664 0.649362 -3.562943 35 1 0 -1.207330 1.769183 -3.497636 36 1 0 -1.940383 1.191161 -2.016108 37 1 0 -1.460826 -2.074994 -1.289962 38 1 0 -0.448338 -2.946159 -2.416502 39 1 0 -2.047253 -2.433962 -2.893416 40 1 0 1.666818 0.836865 3.930518 41 1 0 1.601861 -0.936327 3.901188 42 1 0 0.111428 0.008045 3.903023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365130 0.000000 3 N 2.361472 1.341043 0.000000 4 C 2.709385 2.315025 1.343741 0.000000 5 C 2.367257 2.709584 2.362100 1.363291 0.000000 6 C 1.403444 2.415872 2.800651 2.416391 1.406433 7 C 2.579775 3.834776 4.333339 3.830358 2.575424 8 Si 4.287001 5.356165 5.483701 4.576341 3.237384 9 C 5.014059 5.800437 5.551001 4.377214 3.214813 10 C 5.709844 6.924556 7.214461 6.372950 5.012618 11 C 4.906763 5.792422 5.804797 4.918096 3.814016 12 Si 3.198173 4.538327 5.450162 5.332512 4.273983 13 C 5.041210 6.383489 7.209205 6.919151 5.721493 14 C 3.548370 4.763600 5.863965 5.999887 5.118600 15 C 3.364807 4.420406 5.402328 5.538691 4.769782 16 C 3.737631 2.471680 1.495538 2.456523 3.726094 17 H 1.062462 2.078783 3.297759 3.769614 3.353364 18 H 2.128505 1.068702 2.059198 3.266685 3.777625 19 H 3.778137 3.265428 2.059909 1.069550 2.129880 20 H 3.351925 3.770094 3.300530 2.079627 1.062212 21 H 3.003179 4.222600 4.728242 4.233095 3.018052 22 H 6.044147 6.874593 6.631807 5.442475 4.301281 23 H 5.200843 5.781099 5.308058 4.026269 3.075729 24 H 4.770176 5.499553 5.255177 4.143442 3.061714 25 H 6.572743 7.716213 7.861942 6.892006 5.560051 26 H 5.735566 6.989339 7.373304 6.614017 5.261967 27 H 6.081819 7.343668 7.744072 6.995731 5.650110 28 H 5.938075 6.777264 6.670627 5.672285 4.609285 29 H 5.087330 6.049565 6.253167 5.547979 4.470895 30 H 4.563607 5.235683 5.095702 4.213083 3.315377 31 H 5.596352 6.904609 7.853836 7.708329 6.585500 32 H 5.442595 6.738543 7.443514 7.044135 5.828921 33 H 5.549026 6.913351 7.683500 7.297478 6.033251 34 H 4.429111 5.586445 6.763675 6.984173 6.131158 35 H 4.101354 5.313581 6.293859 6.289288 5.328200 36 H 3.041158 4.076362 5.252934 5.587364 4.916737 37 H 2.846685 3.672755 4.727680 5.088739 4.563491 38 H 3.836710 4.814728 5.595414 5.569666 4.773758 39 H 4.299682 5.315132 6.379808 6.596923 5.843553 40 H 4.350586 3.171725 2.109425 2.731206 4.030620 41 H 4.319946 3.142333 2.110386 2.761211 4.045070 42 H 3.904622 2.540351 2.106581 3.328304 4.467997 6 7 8 9 10 6 C 0.000000 7 C 1.533343 0.000000 8 Si 2.975077 1.947758 0.000000 9 C 3.619725 3.171741 1.902716 0.000000 10 C 4.526339 3.132733 1.883548 2.996241 0.000000 11 C 3.771316 3.148813 1.880093 3.095152 3.101175 12 Si 2.953652 1.961255 3.366287 4.970771 3.799908 13 C 4.560866 3.208849 3.698519 5.461301 3.227866 14 C 3.744517 3.108115 4.779706 6.035469 5.008126 15 C 3.571314 3.194472 4.447947 6.122501 5.185474 16 C 4.296070 5.828486 6.909926 6.825994 8.675238 17 H 2.154469 2.811986 4.693839 5.665433 5.859508 18 H 3.391602 4.706378 6.334194 6.853403 7.832262 19 H 3.394884 4.703456 5.137649 4.611454 6.954694 20 H 2.155338 2.799811 2.777691 2.319587 4.558810 21 H 2.080506 1.104363 2.399583 3.195957 3.153507 22 H 4.650427 4.006614 2.472725 1.086964 2.899250 23 H 3.846516 3.749731 2.541330 1.087856 3.889768 24 H 3.461141 3.191252 2.537644 1.087957 3.521500 25 H 5.301268 4.030860 2.451660 2.970981 1.087816 26 H 4.644664 3.215151 2.513819 3.380100 1.088060 27 H 5.022357 3.567863 2.520376 3.948338 1.082387 28 H 4.741620 4.091424 2.474360 3.250570 3.301966 29 H 4.146174 3.389615 2.496341 4.049192 3.321486 30 H 3.525071 3.367035 2.509299 3.366141 4.058971 31 H 5.341953 4.115461 4.770896 6.542094 4.267153 32 H 4.824605 3.484641 3.493407 5.344280 3.009125 33 H 4.936865 3.470073 3.745555 5.310551 2.818380 34 H 4.736252 4.055042 5.615537 6.997688 5.642363 35 H 4.058989 3.269140 4.746768 5.801131 4.731333 36 H 3.585251 3.407170 5.269982 6.345332 5.783094 37 H 3.429139 3.523530 4.976029 6.466423 5.968101 38 H 3.786221 3.374632 4.189267 5.918123 5.001908 39 H 4.605127 4.118365 5.315394 7.062071 5.779075 40 H 4.758510 6.271034 7.267263 6.914877 9.005533 41 H 4.749911 6.245181 7.128203 7.055961 8.961789 42 H 4.761947 6.270184 7.558604 7.641629 9.260900 11 12 13 14 15 11 C 0.000000 12 Si 4.144682 0.000000 13 C 4.351075 1.879345 0.000000 14 C 5.899434 1.888901 3.028413 0.000000 15 C 4.468734 1.891046 2.983231 3.138205 0.000000 16 C 7.097363 6.882955 8.664062 7.198237 6.663872 17 H 5.365837 2.739904 4.615615 2.763874 2.844864 18 H 6.728543 5.091102 6.960396 5.074269 4.760262 19 H 5.353181 6.315713 7.820711 7.031397 6.517122 20 H 3.380937 4.684728 5.865904 5.675767 5.345054 21 H 3.994930 2.380275 3.468937 2.888589 3.970005 22 H 3.570934 5.644428 5.822989 6.697323 6.891675 23 H 3.121636 5.607173 6.225406 6.768754 6.502501 24 H 3.992246 5.045633 5.734629 5.788368 6.342959 25 H 3.441225 4.876054 4.255223 6.059137 6.204363 26 H 4.040346 3.741139 3.189015 4.555667 5.391526 27 H 3.214242 3.724725 2.693448 5.069949 4.913109 28 H 1.088255 5.117349 5.074298 6.854037 5.494891 29 H 1.087730 3.840331 3.819032 5.703813 3.895667 30 H 1.087862 4.503674 5.065320 6.207454 4.549961 31 H 5.290700 2.434218 1.089292 3.169463 3.105361 32 H 3.736431 2.509981 1.085981 4.002066 3.185221 33 H 4.729914 2.522860 1.084318 3.256776 3.971787 34 H 6.601677 2.469639 3.138872 1.088366 3.342322 35 H 6.137289 2.488030 3.261219 1.088855 4.072583 36 H 6.357392 2.555618 4.018436 1.086628 3.425602 37 H 4.972531 2.573222 3.985042 3.438829 1.079743 38 H 3.783279 2.477323 3.187494 4.064769 1.090041 39 H 5.320433 2.465900 3.069116 3.354297 1.089344 40 H 7.614128 7.489440 9.255536 7.694715 7.483542 41 H 7.041266 7.318878 9.029284 7.856254 6.920308 42 H 7.771448 7.063903 8.902239 7.193018 6.710468 16 17 18 19 20 16 C 0.000000 17 H 4.550447 0.000000 18 H 2.619611 2.410786 0.000000 19 H 2.589357 4.837367 4.114040 0.000000 20 H 4.536109 4.271565 4.837281 2.416804 0.000000 21 H 6.199753 3.145161 5.054321 5.073986 3.175472 22 H 7.888021 6.633148 7.922323 5.609190 3.386081 23 H 6.450388 5.990018 6.849801 4.045095 2.030076 24 H 6.506154 5.424344 6.525824 4.403052 2.310227 25 H 9.280736 6.819540 8.672084 7.339688 4.926922 26 H 8.847615 5.783627 7.850027 7.253663 4.903343 27 H 9.212972 6.104433 8.189848 7.633289 5.292958 28 H 7.904951 6.432310 7.738563 5.955373 3.987393 29 H 7.555805 5.363214 6.888078 6.093733 4.233968 30 H 6.282194 5.164555 6.167070 4.568907 2.959076 31 H 9.266038 4.999155 7.347348 8.655079 6.827160 32 H 8.886067 5.157521 7.378638 7.872695 5.856640 33 H 9.165423 5.170777 7.539951 8.161840 6.065548 34 H 8.048458 3.525531 5.763236 8.030432 6.697958 35 H 7.650591 3.488957 5.711769 7.266188 5.754223 36 H 6.483634 2.165364 4.243913 6.632986 5.627237 37 H 5.870889 2.308074 3.862062 6.080587 5.305596 38 H 6.838869 3.578347 5.263387 6.453863 5.212483 39 H 7.588385 3.614069 5.513262 7.586499 6.414866 40 H 1.079093 5.194804 3.373680 2.595591 4.714228 41 H 1.079291 5.163527 3.330761 2.657493 4.742306 42 H 1.077667 4.514908 2.227970 3.626761 5.378322 21 22 23 24 25 21 H 0.000000 22 H 3.923835 0.000000 23 H 3.966114 1.736603 0.000000 24 H 2.906964 1.746805 1.762655 0.000000 25 H 4.009562 2.492668 3.799747 3.609201 0.000000 26 H 2.879075 3.288166 4.406139 3.586307 1.747956 27 H 3.761379 3.877350 4.739992 4.541802 1.745783 28 H 4.813980 3.433962 3.168764 4.287854 3.299807 29 H 4.313230 4.484694 4.184915 4.884252 3.816087 30 H 4.301311 4.031647 3.089846 4.172774 4.405771 31 H 4.355471 6.909778 7.293621 6.783680 5.261839 32 H 3.958200 5.639667 6.013822 5.816119 3.929914 33 H 3.422200 5.520505 6.201990 5.509843 3.783924 34 H 3.910731 7.606629 7.747215 6.808056 6.705764 35 H 2.693557 6.353862 6.644767 5.446014 5.714473 36 H 3.193338 7.115385 6.980538 5.985714 6.809837 37 H 4.291055 7.341857 6.736939 6.595181 6.969202 38 H 4.321440 6.647593 6.191276 6.314904 5.933615 39 H 4.774909 7.765126 7.501538 7.285056 6.814402 40 H 6.494939 7.936121 6.517908 6.476008 9.540577 41 H 6.754939 8.102522 6.544819 6.880316 9.518730 42 H 6.621459 8.717004 7.354344 7.291415 9.948343 26 27 28 29 30 26 H 0.000000 27 H 1.754646 0.000000 28 H 4.342586 3.410327 0.000000 29 H 4.245205 3.081234 1.751511 0.000000 30 H 4.915900 4.253396 1.752582 1.755718 0.000000 31 H 4.163448 3.637909 6.019600 4.634558 5.955624 32 H 3.314714 2.235698 4.352103 3.053259 4.533353 33 H 2.494918 2.383528 5.328795 4.366655 5.546212 34 H 5.181802 5.527540 7.542513 6.255637 6.959183 35 H 4.074257 4.921160 7.004801 6.060668 6.542583 36 H 5.357844 5.949639 7.362374 6.243716 6.496250 37 H 6.153698 5.820383 6.037570 4.528178 4.828792 38 H 5.422165 4.649746 4.757967 3.079306 3.842658 39 H 5.920282 5.353205 6.289565 4.613591 5.492671 40 H 9.119349 9.643537 8.358208 8.181339 6.831104 41 H 9.255676 9.454701 7.784448 7.493263 6.120558 42 H 9.374777 9.738023 8.647918 8.119421 6.991185 31 32 33 34 35 31 H 0.000000 32 H 1.747099 0.000000 33 H 1.749140 1.759931 0.000000 34 H 2.896910 4.154002 3.418604 0.000000 35 H 3.530663 4.275845 3.119976 1.749321 0.000000 36 H 4.163092 4.921479 4.305696 1.748562 1.751115 37 H 4.104511 4.235726 4.913915 3.711351 4.440245 38 H 3.439936 3.008871 4.210870 4.319453 4.896873 39 H 2.800097 3.328407 4.091918 3.194929 4.328623 40 H 9.911657 9.512709 9.656777 8.600339 8.019190 41 H 9.645008 9.130465 9.593072 8.686934 8.363847 42 H 9.396502 9.198867 9.449901 7.951940 7.720782 36 37 38 39 40 36 H 0.000000 37 H 3.380093 0.000000 38 H 4.416326 1.747328 0.000000 39 H 3.731301 1.744654 1.745372 0.000000 40 H 6.964179 6.746443 7.685689 8.429632 0.000000 41 H 7.217208 6.133894 6.939449 7.856563 1.774624 42 H 6.375406 5.811896 6.998361 7.537565 1.762651 41 42 41 H 0.000000 42 H 1.764436 0.000000 Interatomic angles: C1-C2-N3=121.5275 C2-N3-C4=119.1461 N3-C4-C5=121.5179 C2-C1-C6=121.5194 C1-C6-C7=122.8471 C6-C7-Si8=116.94 C7-Si8-C9=110.914 C7-Si8-C10=109.6925 C9-Si8-C10=104.6216 C7-Si8-C11=110.6807 C9-Si8-C11=109.8116 C10-Si8-C11=110.9709 C6-C7-Si12=114.8376 Si8-C7-Si12=118.8939 C7-Si12-C13=113.3202 C7-Si12-C14=107.6453 C13-Si12-C14=106.9631 C7-Si12-C15=112.0281 C13-Si12-C15=104.6 C14-Si12-C15=112.2437 C2-N3-C16=121.1379 C4-N3-C16=119.7142 C2-C1-H17=117.2663 C6-C1-H17=121.1638 C1-C2-H18=121.506 N3-C2-H18=116.9659 N3-C4-H19=116.7474 C5-C4-H19=121.7346 C4-C5-H20=117.5149 C6-C7-H21=102.9288 Si8-C7-H21= 99.9672 Si12-C7-H21= 97.9557 Si8-C9-H22=108.5009 Si8-C9-H23=113.5585 H22-C9-H23=105.975 Si8-C9-H24=113.2705 H22-C9-H24=106.8655 H23-C9-H24=108.214 Si8-C10-H25=108.1944 Si8-C10-H26=112.7894 H25-C10-H26=106.8995 Si8-C10-H27=113.6088 H25-C10-H27=107.1108 H26-C10-H27=107.8846 Si8-C11-H28=110.0574 Si8-C11-H29=111.723 H28-C11-H29=107.2067 Si8-C11-H30=112.6972 H28-C11-H30=107.2923 H29-C11-H30=107.6091 Si12-C13-H31=107.1444 Si12-C13-H32=112.9055 H31-C13-H32=106.8664 Si12-C13-H33=113.9913 H31-C13-H33=107.1656 H32-C13-H33=108.3711 Si12-C14-H34=109.1182 Si12-C14-H35=110.4431 H34-C14-H35=106.9246 Si12-C14-H36=115.7353 H34-C14-H36=107.0158 H35-C14-H36=107.2072 Si12-C15-H37=117.4041 Si12-C15-H38=109.4517 H37-C15-H38=107.2775 Si12-C15-H39=108.6561 H37-C15-H39=107.0896 H38-C15-H39=106.4237 N3-C16-H40=108.9583 N3-C16-H41=109.0228 H40-C16-H41=110.6114 N3-C16-H42=108.8168 H40-C16-H42=109.6245 H41-C16-H42=109.7743 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.672304 -1.179791 -0.225804 2 6 0 -3.029077 -1.161085 -0.076142 3 7 0 -3.708151 -0.008686 0.019940 4 6 0 -3.037237 1.153726 -0.045741 5 6 0 -1.683258 1.187312 -0.201228 6 6 0 -0.926594 0.006424 -0.306191 7 6 0 0.601699 0.021290 -0.429647 8 14 0 1.507686 1.684239 0.025930 9 6 0 0.757223 3.149842 -0.927559 10 6 0 3.299336 1.609431 -0.550393 11 6 0 1.408683 2.009283 1.875063 12 14 0 1.478786 -1.681743 -0.009030 13 6 0 3.337043 -1.524117 0.223286 14 6 0 1.202944 -2.844484 -1.471866 15 6 0 0.855749 -2.417637 1.617728 16 6 0 -5.191665 0.001302 0.208934 17 1 0 -1.206169 -2.129776 -0.321056 18 1 0 -3.597886 -2.064426 -0.025582 19 1 0 -3.616982 2.049170 0.031794 20 1 0 -1.218324 2.141166 -0.249126 21 1 0 0.761450 0.009720 -1.522334 22 1 0 1.557496 3.837454 -1.188794 23 1 0 0.043840 3.728316 -0.344564 24 1 0 0.276883 2.856227 -1.858534 25 1 0 3.668421 2.628305 -0.645338 26 1 0 3.408910 1.141096 -1.526369 27 1 0 3.955783 1.095984 0.140267 28 1 0 1.888359 2.956518 2.113717 29 1 0 1.918313 1.237341 2.447372 30 1 0 0.384385 2.065246 2.237175 31 1 0 3.721235 -2.523124 0.425615 32 1 0 3.605631 -0.904950 1.074078 33 1 0 3.860418 -1.150742 -0.649878 34 1 0 1.757935 -3.765651 -1.304606 35 1 0 1.591539 -2.402159 -2.387807 36 1 0 0.170838 -3.125360 -1.663244 37 1 0 -0.186134 -2.696112 1.670425 38 1 0 1.044623 -1.715367 2.429720 39 1 0 1.437594 -3.310966 1.841537 40 1 0 -5.644225 0.555855 -0.598594 41 1 0 -5.422151 0.457867 1.159352 42 1 0 -5.550570 -1.014762 0.195968 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5437774 0.3044022 0.2248651 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1413.7266323592 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65252696 A.U. after 12 cycles Convg = 0.4592D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000374443 0.008159402 -0.000849219 2 6 -0.000000141 -0.000441548 0.000214196 3 7 -0.000453135 -0.000338369 0.000189021 4 6 -0.000031302 0.000295373 -0.000107753 5 6 -0.000106536 0.001199438 -0.000091747 6 6 0.001596016 -0.016363255 0.000679997 7 6 -0.003655223 0.015670778 -0.001395469 8 14 -0.001001520 -0.001283802 -0.000941976 9 6 0.000202489 -0.000279999 0.000581681 10 6 0.000108589 -0.000349211 -0.000160947 11 6 -0.000292009 0.000020634 0.000060480 12 14 0.002315823 -0.006979898 0.002101568 13 6 -0.000594830 0.000814751 -0.000302797 14 6 -0.000218549 -0.000439386 0.000134501 15 6 0.002656894 -0.001512004 -0.003636941 16 6 0.000161523 0.000380733 -0.000036927 17 1 -0.001055873 -0.001917450 -0.000912830 18 1 -0.000011494 -0.000009837 -0.000071785 19 1 0.000019434 -0.000189053 -0.000006669 20 1 -0.000353733 -0.000452812 0.000473541 21 1 0.001998819 0.000850943 0.000452673 22 1 -0.000310647 0.000150659 -0.000348885 23 1 0.000056031 -0.000139395 0.000004513 24 1 0.000272493 0.000333656 -0.000666878 25 1 0.000193124 -0.000093273 0.000118362 26 1 0.000385426 -0.000007752 0.000151153 27 1 0.000515518 0.000350080 0.000061782 28 1 -0.000042094 -0.000176170 0.000015489 29 1 -0.000297341 -0.000066945 0.000195651 30 1 -0.000214931 0.000124375 0.000214899 31 1 -0.000105298 0.000145247 0.000056671 32 1 -0.000431133 0.000249777 0.000125378 33 1 -0.000341866 -0.000288282 0.000012187 34 1 -0.000148003 0.000129278 0.000084626 35 1 -0.000211433 0.000080248 -0.000133265 36 1 0.000311014 -0.000197918 -0.000126129 37 1 -0.000431073 0.001686057 0.003277747 38 1 -0.000277657 0.000216879 0.000428194 39 1 0.000182506 0.000729282 0.000150202 40 1 0.000022415 0.000029933 0.000086344 41 1 -0.000072203 -0.000029257 -0.000039126 42 1 0.000034354 -0.000061907 -0.000041514 ------------------------------------------------------------------- Cartesian Forces: Max 0.016363255 RMS 0.002384619 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000568( 1) 3 N 2 -0.000442( 2) 1 0.001060( 42) 4 C 3 -0.000534( 3) 2 -0.000612( 43) 1 0.002859( 82) 0 5 C 4 -0.000395( 4) 3 -0.000575( 44) 2 0.001717( 83) 0 6 C 1 0.001174( 5) 2 0.003863( 45) 3 0.006087( 84) 0 7 C 6 -0.000780( 6) 1 -0.009017( 46) 2 0.004710( 85) 0 8 Si 7 0.000316( 7) 6 -0.001997( 47) 1 0.010543( 86) 0 9 C 8 0.000053( 8) 7 0.002370( 48) 6 -0.002084( 87) 0 10 C 8 -0.000223( 9) 7 0.004753( 49) 6 0.002164( 88) 0 11 C 8 0.000015( 10) 7 -0.004434( 50) 6 -0.000334( 89) 0 12 Si 7 -0.001769( 11) 6 -0.015559( 51) 1 -0.023650( 90) 0 13 C 12 -0.000256( 12) 7 0.005156( 52) 6 -0.003502( 91) 0 14 C 12 -0.000165( 13) 7 0.001155( 53) 6 -0.001221( 92) 0 15 C 12 -0.001643( 14) 7 -0.006599( 54) 6 0.002214( 93) 0 16 C 3 -0.000038( 15) 2 0.000277( 55) 1 -0.000581( 94) 0 17 H 1 0.001309( 16) 2 0.000707( 56) 3 -0.003473( 95) 0 18 H 2 -0.000028( 17) 1 -0.000136( 57) 6 0.000017( 96) 0 19 H 4 0.000012( 18) 3 0.000029( 58) 2 0.000342( 97) 0 20 H 5 -0.000528( 19) 4 -0.000554( 59) 3 0.000794( 98) 0 21 H 7 0.000659( 20) 6 -0.001235( 60) 1 0.004139( 99) 0 22 H 9 0.000088( 21) 8 -0.000650( 61) 7 0.000710( 100) 0 23 H 9 0.000096( 22) 8 -0.000161( 62) 7 0.000161( 101) 0 24 H 9 -0.000009( 23) 8 0.000364( 63) 7 -0.001462( 102) 0 25 H 10 0.000136( 24) 8 -0.000395( 64) 7 0.000132( 103) 0 26 H 10 -0.000209( 25) 8 -0.000179( 65) 7 0.000658( 104) 0 27 H 10 -0.000516( 26) 8 0.000447( 66) 7 -0.000525( 105) 0 28 H 11 0.000001( 27) 8 0.000361( 67) 7 -0.000091( 106) 0 29 H 11 0.000164( 28) 8 -0.000044( 68) 7 -0.000615( 107) 0 30 H 11 0.000172( 29) 8 -0.000429( 69) 7 0.000354( 108) 0 31 H 13 0.000041( 30) 12 -0.000239( 70) 7 0.000279( 109) 0 32 H 13 -0.000471( 31) 12 -0.000087( 71) 7 0.000381( 110) 0 33 H 13 -0.000340( 32) 12 0.000354( 72) 7 -0.000438( 111) 0 34 H 14 0.000052( 33) 12 0.000393( 73) 7 0.000156( 112) 0 35 H 14 0.000039( 34) 12 0.000384( 74) 7 0.000348( 113) 0 36 H 14 -0.000256( 35) 12 -0.000558( 75) 7 0.000206( 114) 0 37 H 15 0.003355( 36) 12 -0.003237( 76) 7 -0.000053( 115) 0 38 H 15 -0.000380( 37) 12 0.000505( 77) 7 0.000623( 116) 0 39 H 15 -0.000428( 38) 12 -0.001026( 78) 7 -0.000770( 117) 0 40 H 16 0.000065( 39) 3 0.000140( 79) 2 -0.000006( 118) 0 41 H 16 -0.000019( 40) 3 -0.000069( 80) 2 -0.000151( 119) 0 42 H 16 -0.000048( 41) 3 -0.000054( 81) 2 0.000118( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.023649607 RMS 0.003301559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 6 out of a maximum of 130 on scan point 19 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 3 4 5 6 Trust test= 8.49D-01 RLast= 1.01D-01 DXMaxT set to 1.00D-01 Maximum step size ( 0.100) exceeded in linear search. -- Step size scaled by 0.495 Quartic linear search produced a step of 0.99085. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57972 0.00057 0.00030 0.00000 0.00030 2.58002 r2 2.53420 -0.00044 -0.00052 0.00000 -0.00052 2.53368 r3 2.53930 -0.00053 0.00000 0.00000 0.00000 2.53930 r4 2.57625 -0.00040 0.00007 0.00000 0.00007 2.57631 r5 2.65212 0.00117 -0.00023 0.00000 -0.00023 2.65189 r6 2.89760 -0.00078 0.00250 0.00000 0.00250 2.90010 r7 3.68073 0.00032 0.00457 0.00000 0.00457 3.68530 r8 3.59561 0.00005 0.00101 0.00000 0.00101 3.59662 r9 3.55939 -0.00022 0.00019 0.00000 0.00019 3.55958 r10 3.55286 0.00001 -0.00061 0.00000 -0.00061 3.55225 r11 3.70624 -0.00177 -0.00024 0.00000 -0.00024 3.70599 r12 3.55145 -0.00026 -0.00020 0.00000 -0.00020 3.55124 r13 3.56951 -0.00016 0.00097 0.00000 0.00097 3.57047 r14 3.57356 -0.00164 0.00038 0.00000 0.00038 3.57394 r15 2.82616 -0.00004 0.00002 0.00000 0.00002 2.82618 r16 2.00776 0.00131 -0.00017 0.00000 -0.00017 2.00760 r17 2.01955 -0.00003 0.00001 0.00000 0.00001 2.01956 r18 2.02116 0.00001 0.00001 0.00000 0.00001 2.02117 r19 2.00729 -0.00053 -0.00066 0.00000 -0.00066 2.00663 r20 2.08694 0.00066 -0.00015 0.00000 -0.00015 2.08679 r21 2.05406 0.00009 -0.00009 0.00000 -0.00009 2.05398 r22 2.05575 0.00010 0.00029 0.00000 0.00029 2.05604 r23 2.05594 -0.00001 -0.00009 0.00000 -0.00009 2.05585 r24 2.05567 0.00014 -0.00008 0.00000 -0.00008 2.05559 r25 2.05613 -0.00021 -0.00036 0.00000 -0.00036 2.05577 r26 2.04541 -0.00052 0.00006 0.00000 0.00006 2.04547 r27 2.05650 0.00000 0.00003 0.00000 0.00003 2.05654 r28 2.05551 0.00016 0.00001 0.00000 0.00001 2.05552 r29 2.05576 0.00017 -0.00018 0.00000 -0.00018 2.05558 r30 2.05846 0.00004 0.00000 0.00000 0.00000 2.05847 r31 2.05221 -0.00047 0.00002 0.00000 0.00002 2.05223 r32 2.04906 -0.00034 -0.00031 0.00000 -0.00031 2.04875 r33 2.05671 0.00005 -0.00008 0.00000 -0.00008 2.05663 r34 2.05764 0.00004 0.00003 0.00000 0.00003 2.05767 r35 2.05343 -0.00026 -0.00004 0.00000 -0.00004 2.05339 r36 2.04042 0.00335 0.00045 0.00000 0.00045 2.04087 r37 2.05988 -0.00038 -0.00059 0.00000 -0.00059 2.05929 r38 2.05856 -0.00043 0.00003 0.00000 0.00003 2.05859 r39 2.03919 0.00006 -0.00005 0.00000 -0.00005 2.03914 r40 2.03956 -0.00002 0.00004 0.00000 0.00004 2.03960 r41 2.03650 -0.00005 0.00001 0.00000 0.00001 2.03650 a1 2.12105 0.00106 -0.00016 0.00000 -0.00016 2.12090 a2 2.07949 -0.00061 -0.00039 0.00000 -0.00039 2.07910 a3 2.12089 -0.00057 0.00036 0.00000 0.00036 2.12124 a4 2.12091 0.00386 0.00077 0.00000 0.00077 2.12168 a5 2.14409 -0.00902 -0.00238 0.00000 -0.00238 2.14171 a6 2.04099 -0.00200 -0.00325 0.00000 -0.00325 2.03774 a7 1.93581 0.00237 0.00318 0.00000 0.00318 1.93899 a8 1.91450 0.00475 0.00187 0.00000 0.00187 1.91637 a9 1.93174 -0.00443 0.00160 0.00000 0.00160 1.93334 a10 2.00429 -0.01556 -0.00234 0.00000 -0.00234 2.00195 a11 1.97781 0.00516 0.00288 0.00000 0.00288 1.98069 a12 1.87876 0.00115 -0.00116 0.00000 -0.00116 1.87761 a13 1.95526 -0.00660 0.00266 0.00000 0.00266 1.95792 a14 2.11426 0.00028 0.00029 0.00000 0.00029 2.11454 a15 2.04668 0.00071 -0.00073 0.00000 -0.00073 2.04596 a16 2.12068 -0.00014 -0.00026 0.00000 -0.00026 2.12042 a17 2.03763 0.00003 -0.00001 0.00000 -0.00001 2.03762 a18 2.05102 -0.00055 -0.00089 0.00000 -0.00089 2.05014 a19 1.79645 -0.00123 0.00098 0.00000 0.00098 1.79743 a20 1.89370 -0.00065 -0.00118 0.00000 -0.00118 1.89252 a21 1.98197 -0.00016 -0.00077 0.00000 -0.00077 1.98120 a22 1.97694 0.00036 0.00186 0.00000 0.00186 1.97880 a23 1.88835 -0.00040 -0.00093 0.00000 -0.00093 1.88742 a24 1.96855 -0.00018 0.00171 0.00000 0.00171 1.97026 a25 1.98285 0.00045 -0.00075 0.00000 -0.00075 1.98210 a26 1.92086 0.00036 -0.00170 0.00000 -0.00170 1.91917 a27 1.94993 -0.00004 0.00017 0.00000 0.00017 1.95010 a28 1.96694 -0.00043 0.00062 0.00000 0.00062 1.96755 a29 1.87002 -0.00024 -0.00112 0.00000 -0.00112 1.86890 a30 1.97057 -0.00009 -0.00141 0.00000 -0.00141 1.96916 a31 1.98952 0.00035 0.00244 0.00000 0.00244 1.99197 a32 1.90447 0.00039 0.00086 0.00000 0.00086 1.90533 a33 1.92760 0.00038 0.00001 0.00000 0.00001 1.92760 a34 2.01996 -0.00056 -0.00047 0.00000 -0.00047 2.01949 a35 2.04909 -0.00324 0.00401 0.00000 0.00401 2.05310 a36 1.91029 0.00051 -0.00108 0.00000 -0.00108 1.90922 a37 1.89641 -0.00103 -0.00264 0.00000 -0.00264 1.89377 a38 1.90168 0.00014 -0.00006 0.00000 -0.00006 1.90163 a39 1.90281 -0.00007 -0.00007 0.00000 -0.00007 1.90274 a40 1.89921 -0.00005 -0.00001 0.00000 -0.00001 1.89921 d1 0.01133 0.00286 0.00100 0.00000 0.00100 0.01233 d2 -0.00551 0.00172 -0.00217 0.00000 -0.00217 -0.00769 d3 -0.01686 0.00609 0.00248 0.00000 0.00248 -0.01438 d4 3.10681 0.00471 0.00306 0.00000 0.00306 3.10987 d6 5.36701 -0.00208 -0.01331 0.00000 -0.01331 5.35370 d7 3.35858 0.00216 -0.01164 0.00000 -0.01164 3.34694 d8 1.21567 -0.00033 -0.01190 0.00000 -0.01190 1.20378 d10 3.37844 -0.00350 -0.01981 0.00000 -0.01981 3.35864 d11 1.31777 -0.00122 -0.01890 0.00000 -0.01890 1.29887 d12 5.43913 0.00221 -0.01905 0.00000 -0.01905 5.42008 d13 3.16143 -0.00058 0.00333 0.00000 0.00333 3.16475 d14 3.16933 -0.00347 -0.00004 0.00000 -0.00004 3.16929 d15 3.12986 0.00002 0.00157 0.00000 0.00157 3.13143 d16 3.13809 0.00034 -0.00228 0.00000 -0.00228 3.13581 d17 3.13753 0.00079 -0.00153 0.00000 -0.00153 3.13600 d18 7.85804 0.00414 0.04965 0.00000 0.04965 7.90769 d19 3.77677 0.00071 0.00480 0.00000 0.00480 3.78157 d20 1.72516 0.00016 0.00718 0.00000 0.00718 1.73233 d21 5.84473 -0.00146 0.00476 0.00000 0.00476 5.84949 d22 2.76528 0.00013 -0.00750 0.00000 -0.00750 2.75778 d23 0.70520 0.00066 -0.00824 0.00000 -0.00824 0.69696 d24 4.83861 -0.00052 -0.00884 0.00000 -0.00884 4.82978 d25 3.17474 -0.00009 0.00769 0.00000 0.00769 3.18242 d26 1.09820 -0.00062 0.00900 0.00000 0.00900 1.10720 d27 5.26419 0.00035 0.00725 0.00000 0.00725 5.27143 d28 3.16614 0.00028 0.01457 0.00000 0.01457 3.18071 d29 1.11738 0.00038 0.01677 0.00000 0.01677 1.13415 d30 5.23231 -0.00044 0.01589 0.00000 0.01589 5.24820 d31 3.05060 0.00016 -0.01484 0.00000 -0.01484 3.03576 d32 1.00403 0.00035 -0.01543 0.00000 -0.01543 0.98860 d33 5.15764 0.00021 -0.01497 0.00000 -0.01497 5.14267 d34 1.10485 -0.00005 -0.01016 0.00000 -0.01016 1.09469 d35 -1.03388 0.00062 -0.01083 0.00000 -0.01083 -1.04471 d36 3.22767 -0.00077 -0.00850 0.00000 -0.00850 3.21917 d37 -2.13427 -0.00001 -0.02201 0.00000 -0.02201 -2.15628 d38 2.04043 -0.00015 -0.02191 0.00000 -0.02191 2.01852 d39 -0.04883 0.00012 -0.02241 0.00000 -0.02241 -0.07125 d5 9.75021 0.01054 0.04682 0.00000 0.04682 9.79703 d9 6.02139 -0.02365 0.00000 0.00000 0.00000 6.02139 Item Value Threshold Converged? Maximum Force 0.015559 0.002500 NO RMS Force 0.002508 0.001667 NO Maximum Displacement 0.049652 0.010000 NO RMS Displacement 0.009167 0.006667 NO Predicted change in Energy=-6.605770D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.365288( 1) 3 3 N 2 1.340768( 2) 1 121.518( 42) 4 4 C 3 1.343741( 3) 2 119.124( 43) 1 0.706( 82) 0 5 5 C 4 1.363326( 4) 3 121.538( 44) 2 -0.440( 83) 0 6 6 C 1 1.403322( 5) 2 121.563( 45) 3 -0.824( 84) 0 7 7 C 6 1.534668( 6) 1 122.711( 46) 2 178.182( 85) 0 8 8 Si 7 1.950177( 7) 6 116.754( 47) 1 561.328( 86) 0 9 9 C 8 1.903250( 8) 7 111.096( 48) 6 306.744( 87) 0 10 10 C 8 1.883646( 9) 7 109.800( 49) 6 191.766( 88) 0 11 11 C 8 1.879771( 10) 7 110.772( 50) 6 68.971( 89) 0 12 12 Si 7 1.961127( 11) 6 114.703( 51) 1 345.000( 90) 0 13 13 C 12 1.879238( 12) 7 113.485( 52) 6 192.436( 91) 0 14 14 C 12 1.889412( 13) 7 107.579( 53) 6 74.419( 92) 0 15 15 C 12 1.891246( 14) 7 112.181( 54) 6 310.548( 93) 0 16 16 C 3 1.495548( 15) 2 121.154( 55) 1 181.327( 94) 0 17 17 H 1 1.062374( 16) 2 117.225( 56) 3 181.587( 95) 0 18 18 H 2 1.068707( 17) 1 121.491( 57) 6 179.418( 96) 0 19 19 H 4 1.069555( 18) 3 116.747( 58) 2 179.668( 97) 0 20 20 H 5 1.061864( 19) 4 117.464( 59) 3 179.680( 98) 0 21 21 H 7 1.104284( 20) 6 102.985( 60) 1 453.077( 99) 0 22 22 H 9 1.086918( 21) 8 108.434( 61) 7 216.668(100) 0 23 23 H 9 1.088008( 22) 8 113.515( 62) 7 99.255(101) 0 24 24 H 9 1.087911( 23) 8 113.377( 63) 7 335.151(102) 0 25 25 H 10 1.087774( 24) 8 108.141( 64) 7 158.009(103) 0 26 26 H 10 1.087867( 25) 8 112.888( 65) 7 39.933(104) 0 27 27 H 10 1.082418( 26) 8 113.566( 66) 7 276.726(105) 0 28 28 H 11 1.088273( 27) 8 109.960( 67) 7 182.340(106) 0 29 29 H 11 1.087737( 28) 8 111.733( 68) 7 63.438(107) 0 30 30 H 11 1.087766( 29) 8 112.733( 69) 7 302.031(108) 0 31 31 H 13 1.089294( 30) 12 107.080( 70) 7 182.241(109) 0 32 32 H 13 1.085993( 31) 12 112.824( 71) 7 64.982(110) 0 33 33 H 13 1.084152( 32) 12 114.131( 72) 7 300.700(111) 0 34 34 H 14 1.088324( 33) 12 109.168( 73) 7 173.936(112) 0 35 35 H 14 1.088871( 34) 12 110.444( 74) 7 56.643(113) 0 36 36 H 14 1.086607( 35) 12 115.708( 75) 7 294.653(114) 0 37 37 H 15 1.079982( 36) 12 117.634( 76) 7 62.721(115) 0 38 38 H 15 1.089728( 37) 12 109.390( 77) 7 -59.857(116) 0 39 39 H 15 1.089358( 38) 12 108.505( 78) 7 184.445(117) 0 40 40 H 16 1.079064( 39) 3 108.955( 79) 2 -123.546(118) 0 41 41 H 16 1.079312( 40) 3 109.019( 80) 2 115.652(119) 0 42 42 H 16 1.077670( 41) 3 108.817( 81) 2 -4.082(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.365288 3 7 0 1.142966 0.000000 2.066206 4 6 0 2.314092 0.014469 1.407500 5 6 0 2.365992 0.020188 0.045173 6 6 0 1.195593 0.017194 -0.734557 7 6 0 1.227250 -0.023313 -2.268363 8 14 0 2.885991 -0.628202 -3.096539 9 6 0 4.375735 0.365228 -2.451466 10 6 0 2.845726 -0.265602 -4.944517 11 6 0 3.159962 -2.460640 -2.779285 12 14 0 -0.461313 -0.559914 -3.109097 13 6 0 -0.294155 -0.957061 -4.938269 14 6 0 -1.655890 0.897419 -2.971099 15 6 0 -1.168858 -2.138965 -2.345690 16 6 0 1.133642 -0.029639 3.561431 17 1 0 -0.944322 0.026163 -0.486015 18 1 0 -0.911303 -0.003841 1.923542 19 1 0 3.201841 0.019450 2.004010 20 1 0 3.326025 0.036989 -0.408268 21 1 0 1.256813 1.045545 -2.544248 22 1 0 5.072108 0.512765 -3.272861 23 1 0 4.936340 -0.148920 -1.673561 24 1 0 4.108723 1.353443 -2.083110 25 1 0 3.871165 -0.235777 -5.306232 26 1 0 2.400000 0.699201 -5.176762 27 1 0 2.326258 -1.019308 -5.522194 28 1 0 4.108179 -2.774750 -3.211209 29 1 0 2.381867 -3.069026 -3.234922 30 1 0 3.190784 -2.703749 -1.719482 31 1 0 -1.290473 -1.200635 -5.305124 32 1 0 0.330861 -1.825218 -5.125456 33 1 0 0.075997 -0.133656 -5.538583 34 1 0 -2.564942 0.667871 -3.523712 35 1 0 -1.224288 1.787404 -3.426385 36 1 0 -1.956844 1.166306 -1.962217 37 1 0 -1.445533 -2.110428 -1.302139 38 1 0 -0.453361 -2.951809 -2.467576 39 1 0 -2.058275 -2.425296 -2.905737 40 1 0 1.685066 0.820515 3.932307 41 1 0 1.584284 -0.950892 3.897779 42 1 0 0.113203 0.023878 3.903794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365288 0.000000 3 N 2.361267 1.340768 0.000000 4 C 2.708558 2.314523 1.343741 0.000000 5 C 2.366509 2.709433 2.362366 1.363326 0.000000 6 C 1.403322 2.416421 2.801310 2.416496 1.406350 7 C 2.579178 3.835376 4.335452 3.833357 2.578968 8 Si 4.279268 5.350840 5.485136 4.585462 3.249795 9 C 5.028930 5.817909 5.567185 4.389194 3.223559 10 C 5.711125 6.926929 7.219431 6.380376 5.020840 11 C 4.874888 5.763471 5.796706 4.936682 3.842195 12 Si 3.192617 4.532818 5.447108 5.332208 4.275464 13 C 5.038749 6.382580 7.214149 6.929329 5.732895 14 C 3.517777 4.727746 5.832100 5.975992 5.103230 15 C 3.382848 4.439905 5.420750 5.554696 4.782607 16 C 3.737622 2.471653 1.495548 2.456589 3.726290 17 H 1.062374 2.078402 3.297164 3.768660 3.352666 18 H 2.128498 1.068707 2.059221 3.266468 3.777500 19 H 3.777330 3.264986 2.059906 1.069555 2.129715 20 H 3.351193 3.769524 3.300020 2.078828 1.061864 21 H 3.024226 4.237596 4.728891 4.218680 2.997789 22 H 6.058121 6.892143 6.648813 5.455339 4.309878 23 H 5.214445 5.798641 5.328951 4.049174 3.096665 24 H 4.801329 5.532166 5.276774 4.147035 3.056840 25 H 6.572488 7.716909 7.864572 6.896469 5.564944 26 H 5.748717 7.003378 7.384416 6.620328 5.266007 27 H 6.078247 7.340836 7.747450 7.006390 5.663719 28 H 5.906626 6.746903 6.659041 5.686032 4.631513 29 H 5.055386 6.021141 6.249460 5.573564 4.505832 30 H 4.521945 5.196843 5.082839 4.235011 3.348750 31 H 5.590276 6.899366 7.854913 7.715484 6.594378 32 H 5.450797 6.750604 7.463976 7.070867 5.855142 33 H 5.540716 6.905583 7.680436 7.299251 6.037058 34 H 4.409254 5.561232 6.741054 6.967694 6.121318 35 H 4.053864 5.258691 6.242377 6.247390 5.297630 36 H 3.006627 4.032593 5.215102 5.560811 4.902052 37 H 2.870372 3.695760 4.743415 5.098246 4.569737 38 H 3.873970 4.858967 5.640622 5.610153 4.805770 39 H 4.308348 5.325431 6.391418 6.608635 5.853409 40 H 4.356115 3.178408 2.109372 2.723975 4.026660 41 H 4.313564 3.134910 2.110359 2.768760 4.049276 42 H 3.905508 2.541141 2.106588 3.327986 4.468112 6 7 8 9 10 6 C 0.000000 7 C 1.534668 0.000000 8 Si 2.975389 1.950177 0.000000 9 C 3.630731 3.177649 1.903250 0.000000 10 C 4.530638 3.136872 1.883646 2.992354 0.000000 11 C 3.765544 3.152298 1.879771 3.093720 3.099221 12 Si 2.952428 1.961127 3.348024 4.968440 3.793664 13 C 4.565053 3.211690 3.689640 5.453486 3.215121 14 C 3.729326 3.107101 4.792905 6.077314 5.050895 15 C 3.582653 3.197389 4.391808 6.084791 5.136173 16 C 4.296690 5.830550 6.910686 6.842662 8.679751 17 H 2.154319 2.809793 4.681274 5.681635 5.858996 18 H 3.391894 4.705939 6.325384 6.872386 7.832881 19 H 3.394818 4.706805 5.151196 4.620483 6.963484 20 H 2.155364 2.805076 2.804089 2.320408 4.571631 21 H 2.082363 1.104284 2.400141 3.193605 3.163075 22 H 4.660037 4.009904 2.472246 1.086918 2.890859 23 H 3.860376 3.758579 2.541359 1.088008 3.883740 24 H 3.477137 3.198854 2.539494 1.087911 3.521949 25 H 5.303101 4.032874 2.450980 2.960656 1.087774 26 H 4.652839 3.218098 2.515058 3.382648 1.087867 27 H 5.027346 3.575925 2.519934 3.942926 1.082418 28 H 4.734121 4.093789 2.472763 3.241644 3.300601 29 H 4.145337 3.397609 2.496180 4.047644 3.316183 30 H 3.514882 3.367711 2.509399 3.370242 4.057645 31 H 5.343568 4.116665 4.759032 6.534616 4.255874 32 H 4.839653 3.494761 3.475348 5.320647 2.964741 33 H 4.935070 3.468702 3.755559 5.316665 2.835793 34 H 4.726985 4.053931 5.619160 7.029531 5.671454 35 H 4.029319 3.260330 4.778948 5.859464 4.804641 36 H 3.572880 3.412825 5.287722 6.401770 5.831737 37 H 3.438673 3.526104 4.917211 6.429385 5.923277 38 H 3.812792 3.382341 4.116554 5.858598 4.922897 39 H 4.611663 4.119520 5.264193 7.027793 5.733248 40 H 4.760728 6.274549 7.276379 6.942590 9.018026 41 H 4.748348 6.245734 7.121731 7.059553 8.958072 42 H 4.762973 6.272069 7.557660 7.659963 9.265155 11 12 13 14 15 11 C 0.000000 12 Si 4.103068 0.000000 13 C 4.341991 1.879238 0.000000 14 C 5.874162 1.889412 3.027073 0.000000 15 C 4.362358 1.891246 2.980515 3.138146 0.000000 16 C 7.086636 6.879028 8.668541 7.163440 6.681680 17 H 5.318686 2.730814 4.605649 2.727830 2.862968 18 H 6.687873 5.083224 6.955138 5.032314 4.780317 19 H 5.388183 6.316505 7.833951 7.008572 6.533120 20 H 3.447819 4.689851 5.883430 5.668149 5.356525 21 H 3.996317 2.418369 3.485293 2.947538 4.008043 22 H 3.569462 5.638812 5.807817 6.745737 6.844046 23 H 3.118043 5.600387 6.218479 6.799700 6.456429 24 H 3.991496 5.059527 5.733733 5.850406 6.333934 25 H 3.441117 4.868554 4.243293 6.106170 6.147256 26 H 4.038569 3.748028 3.171522 4.621091 5.367206 27 H 3.208746 3.715458 2.685406 5.102884 4.853828 28 H 1.088273 5.078993 5.066287 6.838637 5.385208 29 H 1.087737 3.794093 3.810890 5.666195 3.776691 30 H 1.087766 4.457003 5.055325 6.166458 4.440450 31 H 5.270090 2.433221 1.089294 3.159594 3.107009 32 H 3.729892 2.508831 1.085993 4.000148 3.174066 33 H 4.747570 2.524440 1.084152 3.264126 3.970579 34 H 6.566299 2.470753 3.130152 1.088324 3.348897 35 H 6.138914 2.488515 3.268490 1.088871 4.072757 36 H 6.324875 2.555736 4.016230 1.086607 3.419472 37 H 4.849247 2.576409 3.984641 3.446276 1.079982 38 H 3.659852 2.476443 3.179416 4.064008 1.089728 39 H 5.219889 2.463999 3.065782 3.347628 1.089358 40 H 7.614904 7.489587 9.260897 7.669740 7.504442 41 H 7.024620 7.309832 9.033510 7.816422 6.926198 42 H 7.753652 7.060561 8.905630 7.152406 6.736291 16 17 18 19 20 16 C 0.000000 17 H 4.550041 0.000000 18 H 2.620143 2.409970 0.000000 19 H 2.589482 4.836418 4.113998 0.000000 20 H 4.535360 4.271068 4.836730 2.415536 0.000000 21 H 6.200848 3.181267 5.075735 5.051996 3.140260 22 H 7.906533 6.648362 7.941706 5.620199 3.388372 23 H 6.471467 6.001925 6.866959 4.069566 2.056366 24 H 6.528772 5.463117 6.564765 4.393919 2.269529 25 H 9.282886 6.818505 8.671529 7.345255 4.935750 26 H 8.859509 5.800050 7.865959 7.257307 4.902508 27 H 9.214881 6.095310 8.182418 7.647837 5.316723 28 H 7.890003 6.387453 7.696675 5.985608 4.046495 29 H 7.548930 5.310387 6.844711 6.136567 4.304503 30 H 6.266637 5.106169 6.114593 4.613061 3.041253 31 H 9.266249 4.984844 7.336873 8.665618 6.842731 32 H 8.906771 5.155396 7.385713 7.904089 5.889881 33 H 9.161860 5.157037 7.528274 8.166092 6.075519 34 H 8.022798 3.502256 5.732215 8.014484 6.693840 35 H 7.595463 3.438914 5.650508 7.225336 5.733963 36 H 6.441435 2.122334 4.190647 6.607441 5.621283 37 H 5.885248 2.341429 3.889489 6.088110 5.308312 38 H 6.885244 3.610532 5.308686 6.494919 5.239984 39 H 7.599459 3.620165 5.522764 7.599423 6.425799 40 H 1.079064 5.202524 3.384647 2.580822 4.706086 41 H 1.079312 5.154235 3.320011 2.672903 4.748853 42 H 1.077670 4.515394 2.229749 3.626139 5.377386 21 22 23 24 25 21 H 0.000000 22 H 3.920613 0.000000 23 H 3.965319 1.736093 0.000000 24 H 2.905313 1.746528 1.763455 0.000000 25 H 4.013125 2.477332 3.786613 3.601468 0.000000 26 H 2.890841 3.286299 4.407351 3.594226 1.747934 27 H 3.778292 3.866062 4.730970 4.542514 1.745651 28 H 4.813499 3.426472 3.153600 4.279554 3.300254 29 H 4.321165 4.479740 4.182129 4.885380 3.812563 30 H 4.298568 4.037119 3.094548 4.175601 4.406652 31 H 4.376806 6.895525 7.284748 6.786458 5.251043 32 H 3.970051 5.601580 5.994663 5.799311 3.884940 33 H 3.427956 5.523810 6.209795 5.514947 3.803645 34 H 3.963307 7.642742 7.769133 6.861716 6.739245 35 H 2.735761 6.425953 6.691418 5.516677 5.795750 36 H 3.268170 7.179907 7.023470 6.069658 6.863961 37 H 4.336551 7.296885 6.686835 6.592274 6.914792 38 H 4.348495 6.571344 6.126624 6.284554 5.842629 39 H 4.813234 7.720709 7.458202 7.279248 6.761259 40 H 6.494598 7.967510 6.552583 6.507178 9.552245 41 H 6.752237 8.107113 6.551280 6.888670 9.510785 42 H 6.627888 8.736941 7.375595 7.319491 9.950591 26 27 28 29 30 26 H 0.000000 27 H 1.754433 0.000000 28 H 4.341614 3.405506 0.000000 29 H 4.239176 3.071816 1.751375 0.000000 30 H 4.915099 4.247984 1.752685 1.756227 0.000000 31 H 4.152763 3.627774 6.000647 4.611150 5.932778 32 H 3.264454 2.188265 4.339825 3.054145 4.533392 33 H 2.495106 2.418330 5.352619 4.386375 5.558130 34 H 5.232992 5.546561 7.515307 6.206345 6.910243 35 H 4.169349 4.987627 7.021022 6.051936 6.525093 36 H 5.434480 5.982918 7.340055 6.195339 6.444713 37 H 6.139613 5.764184 5.910125 4.393580 4.692722 38 H 5.367609 4.559773 4.625147 2.939571 3.728401 39 H 5.898835 5.295921 6.183897 4.498623 5.388633 40 H 9.137888 9.653169 8.356268 8.184328 6.828641 41 H 9.259347 9.449397 7.761070 7.483185 6.099752 42 H 9.388397 9.738331 8.626437 8.103959 6.966541 31 32 33 34 35 31 H 0.000000 32 H 1.746742 0.000000 33 H 1.749340 1.759833 0.000000 34 H 2.879066 4.143278 3.417120 0.000000 35 H 3.530215 4.284433 3.137290 1.749337 0.000000 36 H 4.149878 4.918220 4.314248 1.748280 1.751054 37 H 4.107999 4.225479 4.916314 3.729264 4.444600 38 H 3.437883 2.991410 4.201582 4.321606 4.896303 39 H 2.801138 3.315903 4.091284 3.194728 4.325904 40 H 9.913073 9.532935 9.653875 8.583594 7.971799 41 H 9.644689 9.151737 9.591023 8.655345 8.308413 42 H 9.395420 9.219213 9.443764 7.921807 7.657051 36 37 38 39 40 36 H 0.000000 37 H 3.381439 0.000000 38 H 4.413017 1.746588 0.000000 39 H 3.714851 1.745314 1.744978 0.000000 40 H 6.937471 6.766868 7.730576 8.444332 0.000000 41 H 7.166706 6.128904 6.976634 7.856840 1.774607 42 H 6.324581 5.838378 7.054790 7.555361 1.762441 41 42 41 H 0.000000 42 H 1.764736 0.000000 Interatomic angles: C1-C2-N3=121.5185 C2-N3-C4=119.1239 N3-C4-C5=121.5382 C2-C1-C6=121.5634 C1-C6-C7=122.7108 C6-C7-Si8=116.754 C7-Si8-C9=111.096 C7-Si8-C10=109.7999 C9-Si8-C10=104.4047 C7-Si8-C11=110.7723 C9-Si8-C11=109.7269 C10-Si8-C11=110.8759 C6-C7-Si12=114.7033 Si8-C7-Si12=117.7376 C7-Si12-C13=113.4854 C7-Si12-C14=107.5789 C13-Si12-C14=106.878 C7-Si12-C15=112.1805 C13-Si12-C15=104.4615 C14-Si12-C15=112.2083 C2-N3-C16=121.1544 C4-N3-C16=119.7189 C2-C1-H17=117.2246 C6-C1-H17=121.1671 C1-C2-H18=121.4909 N3-C2-H18=116.9902 N3-C4-H19=116.7468 C5-C4-H19=121.7149 C4-C5-H20=117.4642 C6-C7-H21=102.985 Si8-C7-H21= 99.8666 Si12-C7-H21=100.4157 Si8-C9-H22=108.4335 Si8-C9-H23=113.5146 H22-C9-H23=105.923 Si8-C9-H24=113.377 H22-C9-H24=106.8474 H23-C9-H24=108.2781 Si8-C10-H25=108.141 Si8-C10-H26=112.8876 H25-C10-H26=106.9142 Si8-C10-H27=113.5659 H25-C10-H27=107.0999 H26-C10-H27=107.8772 Si8-C11-H28=109.9603 Si8-C11-H29=111.7326 H28-C11-H29=107.1928 Si8-C11-H30=112.7326 H28-C11-H30=107.307 H29-C11-H30=107.6609 Si12-C13-H31=107.0801 Si12-C13-H32=112.8244 H31-C13-H32=106.8338 Si12-C13-H33=114.1313 H31-C13-H33=107.195 H32-C13-H33=108.3735 Si12-C14-H34=109.1675 Si12-C14-H35=110.4436 H34-C14-H35=106.9278 Si12-C14-H36=115.7085 H34-C14-H36=106.9953 H35-C14-H36=107.2022 Si12-C15-H37=117.6338 Si12-C15-H38=109.39 H37-C15-H38=107.2171 Si12-C15-H39=108.5048 H37-C15-H39=107.1303 H38-C15-H39=106.4102 N3-C16-H40=108.9551 N3-C16-H41=109.0187 H40-C16-H41=110.6104 N3-C16-H42=108.8165 H40-C16-H42=109.607 H41-C16-H42=109.8001 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.672433 -1.175630 -0.212544 2 6 0 -3.028238 -1.157870 -0.052889 3 7 0 -3.710216 -0.005898 0.021436 4 6 0 -3.043361 1.156469 -0.077791 5 6 0 -1.690527 1.190612 -0.243125 6 6 0 -0.930271 0.010201 -0.323509 7 6 0 0.598011 0.022113 -0.462854 8 14 0 1.511635 1.673063 0.029938 9 6 0 0.773137 3.165888 -0.891178 10 6 0 3.303852 1.606877 -0.545997 11 6 0 1.414378 1.960660 1.885031 12 14 0 1.474907 -1.674431 -0.016973 13 6 0 3.339902 -1.529019 0.162422 14 6 0 1.152632 -2.874672 -1.440152 15 6 0 0.892863 -2.363768 1.645210 16 6 0 -5.191702 0.004383 0.225783 17 1 0 -1.204480 -2.126318 -0.289048 18 1 0 -3.593383 -2.061803 0.022299 19 1 0 -3.625382 2.051864 -0.018916 20 1 0 -1.230383 2.144565 -0.319254 21 1 0 0.747272 0.042528 -1.556813 22 1 0 1.580136 3.850740 -1.138408 23 1 0 0.067700 3.739229 -0.293350 24 1 0 0.288417 2.898556 -1.827731 25 1 0 3.672188 2.627355 -0.624770 26 1 0 3.416101 1.153158 -1.528338 27 1 0 3.959315 1.083864 0.138441 28 1 0 1.891730 2.904798 2.140131 29 1 0 1.928461 1.179876 2.441149 30 1 0 0.390763 2.006529 2.250192 31 1 0 3.720446 -2.528746 0.368080 32 1 0 3.635071 -0.901987 0.998536 33 1 0 3.844254 -1.170993 -0.727990 34 1 0 1.717076 -3.789630 -1.270730 35 1 0 1.505929 -2.453662 -2.380137 36 1 0 0.115590 -3.163871 -1.587200 37 1 0 -0.150185 -2.626989 1.740750 38 1 0 1.117825 -1.645701 2.433423 39 1 0 1.471575 -3.258894 1.870024 40 1 0 -5.652694 0.556158 -0.578836 41 1 0 -5.412366 0.464145 1.177013 42 1 0 -5.550511 -1.011782 0.219490 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5463224 0.3041305 0.2251384 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1414.3207067740 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65317874 A.U. after 12 cycles Convg = 0.3469D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000464414 0.007114125 -0.000747510 2 6 -0.000070004 -0.000415740 0.000139925 3 7 -0.000308454 -0.000375208 0.000186033 4 6 0.000003929 0.000248650 -0.000056802 5 6 -0.000002389 0.001560282 -0.000281158 6 6 0.000748645 -0.015244063 0.000822683 7 6 -0.001095887 0.012550350 -0.000921863 8 14 -0.000140735 -0.000526832 -0.000481397 9 6 0.000131160 -0.000449347 0.000908810 10 6 -0.000100125 -0.000582569 -0.000274955 11 6 -0.000485115 -0.000054898 -0.000039237 12 14 0.001780042 -0.003927409 0.002221031 13 6 -0.000491166 0.000279785 -0.000180650 14 6 -0.000530305 -0.000432066 -0.000064115 15 6 0.003085613 -0.001284960 -0.003451005 16 6 0.000140602 0.000449863 -0.000037818 17 1 -0.000929681 -0.001997740 -0.000794115 18 1 0.000003835 -0.000032538 -0.000034987 19 1 0.000013127 -0.000220506 -0.000009155 20 1 0.000075102 -0.000396377 0.000005281 21 1 -0.000162328 -0.000207073 -0.000409054 22 1 -0.000333068 0.000221273 -0.000349827 23 1 -0.000268211 -0.000168181 0.000238302 24 1 0.000363969 0.000416069 -0.000811991 25 1 0.000187359 -0.000102302 0.000147519 26 1 0.000340389 0.000024741 0.000187006 27 1 0.000698811 0.000560461 -0.000011300 28 1 -0.000072395 -0.000186657 0.000014864 29 1 -0.000248994 -0.000163877 0.000278708 30 1 -0.000219082 0.000173477 0.000250326 31 1 -0.000132801 0.000235251 0.000077327 32 1 -0.000781629 0.000389743 0.000015958 33 1 -0.000177037 -0.000107217 -0.000000280 34 1 -0.000201386 0.000140273 0.000080389 35 1 -0.000158105 0.000011568 -0.000117090 36 1 0.000186229 -0.000071059 -0.000422550 37 1 -0.000289678 0.001956385 0.003270422 38 1 -0.000241491 -0.000067352 0.000441915 39 1 0.000168944 0.000739825 0.000204161 40 1 0.000019224 0.000026530 0.000086211 41 1 -0.000071509 -0.000027770 -0.000039492 42 1 0.000029008 -0.000056911 -0.000040519 ------------------------------------------------------------------- Cartesian Forces: Max 0.015244063 RMS 0.002037213 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000082( 1) 3 N 2 -0.000184( 2) 1 -0.000895( 42) 4 C 3 0.000259( 3) 2 -0.000430( 43) 1 0.004598( 82) 0 5 C 4 0.000283( 4) 3 0.000263( 44) 2 0.002609( 83) 0 6 C 1 0.000408( 5) 2 0.000130( 45) 3 0.007834( 84) 0 7 C 6 -0.001031( 6) 1 -0.005532( 46) 2 0.005743( 85) 0 8 Si 7 0.000112( 7) 6 -0.006855( 47) 1 0.008879( 86) 0 9 C 8 -0.000078( 8) 7 0.000764( 48) 6 -0.001092( 87) 0 10 C 8 -0.000091( 9) 7 0.004529( 49) 6 0.002595( 88) 0 11 C 8 0.000162( 10) 7 -0.005000( 50) 6 -0.000305( 89) 0 12 Si 7 -0.002214( 11) 6 -0.016122( 51) 1 -0.013928( 90) 0 13 C 12 -0.000224( 12) 7 0.005818( 52) 6 -0.003342( 91) 0 14 C 12 0.000136( 13) 7 0.003029( 53) 6 0.000354( 92) 0 15 C 12 -0.001953( 14) 7 -0.008939( 54) 6 0.003011( 93) 0 16 C 3 -0.000040( 15) 2 0.000193( 55) 1 -0.000762( 94) 0 17 H 1 0.001140( 16) 2 0.000615( 56) 3 -0.003611( 95) 0 18 H 2 -0.000021( 17) 1 -0.000056( 57) 6 0.000056( 96) 0 19 H 4 0.000005( 18) 3 0.000026( 58) 2 0.000398( 97) 0 20 H 5 0.000059( 19) 4 -0.000071( 59) 3 0.000708( 98) 0 21 H 7 -0.000103( 20) 6 0.000929( 60) 1 -0.000338( 99) 0 22 H 9 0.000081( 21) 8 -0.000627( 61) 7 0.000833( 100) 0 23 H 9 0.000112( 22) 8 -0.000586( 62) 7 -0.000474( 101) 0 24 H 9 0.000014( 23) 8 0.000496( 63) 7 -0.001797( 102) 0 25 H 10 0.000125( 24) 8 -0.000448( 64) 7 0.000126( 103) 0 26 H 10 -0.000157( 25) 8 -0.000278( 65) 7 0.000623( 104) 0 27 H 10 -0.000720( 26) 8 0.000874( 66) 7 -0.000599( 105) 0 28 H 11 -0.000015( 27) 8 0.000392( 67) 7 -0.000119( 106) 0 29 H 11 0.000153( 28) 8 0.000252( 68) 7 -0.000683( 107) 0 30 H 11 0.000199( 29) 8 -0.000525( 69) 7 0.000359( 108) 0 31 H 13 0.000043( 30) 12 -0.000322( 70) 7 0.000452( 109) 0 32 H 13 -0.000764( 31) 12 0.000287( 71) 7 0.000756( 110) 0 33 H 13 -0.000142( 32) 12 0.000146( 72) 7 -0.000248( 111) 0 34 H 14 0.000098( 33) 12 0.000456( 73) 7 0.000174( 112) 0 35 H 14 -0.000004( 34) 12 0.000224( 74) 7 0.000317( 113) 0 36 H 14 -0.000461( 35) 12 -0.000007( 75) 7 0.000135( 114) 0 37 H 15 0.003286( 36) 12 -0.003983( 76) 7 0.000020( 115) 0 38 H 15 -0.000158( 37) 12 0.000824( 77) 7 0.000526( 116) 0 39 H 15 -0.000437( 38) 12 -0.000998( 78) 7 -0.000854( 117) 0 40 H 16 0.000060( 39) 3 0.000142( 79) 2 -0.000002( 118) 0 41 H 16 -0.000018( 40) 3 -0.000070( 80) 2 -0.000148( 119) 0 42 H 16 -0.000043( 41) 3 -0.000055( 81) 2 0.000108( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.016122176 RMS 0.002885244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 7 out of a maximum of 130 on scan point 19 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 3 4 6 7 Maximum step size ( 0.100) exceeded in linear search. -- Step size scaled by 0.839 Quartic linear search produced a step of 1.00000. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.58002 -0.00008 0.00030 0.00000 0.00030 2.58032 r2 2.53368 -0.00018 -0.00052 0.00000 -0.00052 2.53316 r3 2.53930 0.00026 0.00000 0.00000 0.00000 2.53930 r4 2.57631 0.00028 0.00007 0.00000 0.00007 2.57638 r5 2.65189 0.00041 -0.00023 0.00000 -0.00023 2.65167 r6 2.90010 -0.00103 0.00250 0.00000 0.00250 2.90260 r7 3.68530 0.00011 0.00457 0.00000 0.00457 3.68987 r8 3.59662 -0.00008 0.00101 0.00000 0.00101 3.59763 r9 3.55958 -0.00009 0.00019 0.00000 0.00019 3.55976 r10 3.55225 0.00016 -0.00061 0.00000 -0.00061 3.55165 r11 3.70599 -0.00221 -0.00024 0.00000 -0.00024 3.70575 r12 3.55124 -0.00022 -0.00020 0.00000 -0.00020 3.55104 r13 3.57047 0.00014 0.00097 0.00000 0.00097 3.57144 r14 3.57394 -0.00195 0.00038 0.00000 0.00038 3.57432 r15 2.82618 -0.00004 0.00002 0.00000 0.00002 2.82619 r16 2.00760 0.00114 -0.00017 0.00000 -0.00017 2.00743 r17 2.01956 -0.00002 0.00001 0.00000 0.00001 2.01957 r18 2.02117 0.00000 0.00001 0.00000 0.00001 2.02117 r19 2.00663 0.00006 -0.00066 0.00000 -0.00066 2.00597 r20 2.08679 -0.00010 -0.00015 0.00000 -0.00015 2.08664 r21 2.05398 0.00008 -0.00009 0.00000 -0.00009 2.05389 r22 2.05604 0.00011 0.00029 0.00000 0.00029 2.05632 r23 2.05585 0.00001 -0.00009 0.00000 -0.00009 2.05577 r24 2.05559 0.00012 -0.00008 0.00000 -0.00008 2.05551 r25 2.05577 -0.00016 -0.00036 0.00000 -0.00036 2.05541 r26 2.04547 -0.00072 0.00006 0.00000 0.00006 2.04553 r27 2.05654 -0.00002 0.00003 0.00000 0.00003 2.05657 r28 2.05552 0.00015 0.00001 0.00000 0.00001 2.05554 r29 2.05558 0.00020 -0.00018 0.00000 -0.00018 2.05540 r30 2.05847 0.00004 0.00000 0.00000 0.00000 2.05847 r31 2.05223 -0.00076 0.00002 0.00000 0.00002 2.05225 r32 2.04875 -0.00014 -0.00031 0.00000 -0.00031 2.04844 r33 2.05663 0.00010 -0.00008 0.00000 -0.00008 2.05656 r34 2.05767 0.00000 0.00003 0.00000 0.00003 2.05770 r35 2.05339 -0.00046 -0.00004 0.00000 -0.00004 2.05335 r36 2.04087 0.00329 0.00045 0.00000 0.00045 2.04132 r37 2.05929 -0.00016 -0.00059 0.00000 -0.00059 2.05870 r38 2.05859 -0.00044 0.00003 0.00000 0.00003 2.05862 r39 2.03914 0.00006 -0.00005 0.00000 -0.00005 2.03908 r40 2.03960 -0.00002 0.00004 0.00000 0.00004 2.03964 r41 2.03650 -0.00004 0.00001 0.00000 0.00001 2.03651 a1 2.12090 -0.00089 -0.00016 0.00000 -0.00016 2.12074 a2 2.07910 -0.00043 -0.00039 0.00000 -0.00039 2.07871 a3 2.12124 0.00026 0.00036 0.00000 0.00036 2.12160 a4 2.12168 0.00013 0.00077 0.00000 0.00077 2.12245 a5 2.14171 -0.00553 -0.00238 0.00000 -0.00238 2.13933 a6 2.03774 -0.00686 -0.00325 0.00000 -0.00325 2.03450 a7 1.93899 0.00076 0.00318 0.00000 0.00318 1.94217 a8 1.91637 0.00453 0.00187 0.00000 0.00187 1.91824 a9 1.93334 -0.00500 0.00160 0.00000 0.00160 1.93494 a10 2.00195 -0.01612 -0.00234 0.00000 -0.00234 1.99961 a11 1.98069 0.00582 0.00288 0.00000 0.00288 1.98358 a12 1.87761 0.00303 -0.00116 0.00000 -0.00116 1.87645 a13 1.95792 -0.00894 0.00266 0.00000 0.00266 1.96058 a14 2.11454 0.00019 0.00029 0.00000 0.00029 2.11483 a15 2.04596 0.00061 -0.00073 0.00000 -0.00073 2.04523 a16 2.12042 -0.00006 -0.00026 0.00000 -0.00026 2.12015 a17 2.03762 0.00003 -0.00001 0.00000 -0.00001 2.03761 a18 2.05014 -0.00007 -0.00089 0.00000 -0.00089 2.04925 a19 1.79743 0.00093 0.00098 0.00000 0.00098 1.79841 a20 1.89252 -0.00063 -0.00118 0.00000 -0.00118 1.89135 a21 1.98120 -0.00059 -0.00077 0.00000 -0.00077 1.98044 a22 1.97880 0.00050 0.00186 0.00000 0.00186 1.98066 a23 1.88742 -0.00045 -0.00093 0.00000 -0.00093 1.88649 a24 1.97026 -0.00028 0.00171 0.00000 0.00171 1.97197 a25 1.98210 0.00087 -0.00075 0.00000 -0.00075 1.98135 a26 1.91917 0.00039 -0.00170 0.00000 -0.00170 1.91747 a27 1.95010 0.00025 0.00017 0.00000 0.00017 1.95027 a28 1.96755 -0.00053 0.00062 0.00000 0.00062 1.96817 a29 1.86890 -0.00032 -0.00112 0.00000 -0.00112 1.86778 a30 1.96916 0.00029 -0.00141 0.00000 -0.00141 1.96774 a31 1.99197 0.00015 0.00244 0.00000 0.00244 1.99441 a32 1.90533 0.00046 0.00086 0.00000 0.00086 1.90619 a33 1.92760 0.00022 0.00001 0.00000 0.00001 1.92761 a34 2.01949 -0.00001 -0.00047 0.00000 -0.00047 2.01903 a35 2.05310 -0.00398 0.00401 0.00000 0.00401 2.05710 a36 1.90922 0.00082 -0.00108 0.00000 -0.00108 1.90814 a37 1.89377 -0.00100 -0.00264 0.00000 -0.00264 1.89113 a38 1.90163 0.00014 -0.00006 0.00000 -0.00006 1.90157 a39 1.90274 -0.00007 -0.00007 0.00000 -0.00007 1.90267 a40 1.89921 -0.00006 -0.00001 0.00000 -0.00001 1.89920 d1 0.01233 0.00460 0.00100 0.00000 0.00100 0.01332 d2 -0.00769 0.00261 -0.00217 0.00000 -0.00217 -0.00986 d3 -0.01438 0.00783 0.00248 0.00000 0.00248 -0.01190 d4 3.10987 0.00574 0.00306 0.00000 0.00306 3.11293 d6 5.35370 -0.00109 -0.01331 0.00000 -0.01331 5.34039 d7 3.34694 0.00259 -0.01164 0.00000 -0.01164 3.33530 d8 1.20378 -0.00031 -0.01190 0.00000 -0.01190 1.19188 d10 3.35864 -0.00334 -0.01981 0.00000 -0.01981 3.33883 d11 1.29887 0.00035 -0.01890 0.00000 -0.01890 1.27996 d12 5.42008 0.00301 -0.01905 0.00000 -0.01905 5.40103 d13 3.16475 -0.00076 0.00333 0.00000 0.00333 3.16808 d14 3.16929 -0.00361 -0.00004 0.00000 -0.00004 3.16925 d15 3.13143 0.00006 0.00157 0.00000 0.00157 3.13300 d16 3.13581 0.00040 -0.00228 0.00000 -0.00228 3.13352 d17 3.13600 0.00071 -0.00153 0.00000 -0.00153 3.13447 d18 7.90769 -0.00034 0.04965 0.00000 0.04965 7.95734 d19 3.78157 0.00083 0.00480 0.00000 0.00480 3.78638 d20 1.73233 -0.00047 0.00718 0.00000 0.00718 1.73951 d21 5.84949 -0.00180 0.00476 0.00000 0.00476 5.85425 d22 2.75778 0.00013 -0.00750 0.00000 -0.00750 2.75027 d23 0.69696 0.00062 -0.00824 0.00000 -0.00824 0.68873 d24 4.82978 -0.00060 -0.00884 0.00000 -0.00884 4.82094 d25 3.18242 -0.00012 0.00769 0.00000 0.00769 3.19011 d26 1.10720 -0.00068 0.00900 0.00000 0.00900 1.11619 d27 5.27143 0.00036 0.00725 0.00000 0.00725 5.27868 d28 3.18071 0.00045 0.01457 0.00000 0.01457 3.19527 d29 1.13415 0.00076 0.01677 0.00000 0.01677 1.15092 d30 5.24820 -0.00025 0.01589 0.00000 0.01589 5.26409 d31 3.03576 0.00017 -0.01484 0.00000 -0.01484 3.02092 d32 0.98860 0.00032 -0.01543 0.00000 -0.01543 0.97317 d33 5.14267 0.00013 -0.01497 0.00000 -0.01497 5.12770 d34 1.09469 0.00002 -0.01016 0.00000 -0.01016 1.08453 d35 -1.04471 0.00053 -0.01083 0.00000 -0.01083 -1.05554 d36 3.21917 -0.00085 -0.00850 0.00000 -0.00850 3.21066 d37 -2.15628 0.00000 -0.02201 0.00000 -0.02201 -2.17829 d38 2.01852 -0.00015 -0.02191 0.00000 -0.02191 1.99660 d39 -0.07125 0.00011 -0.02241 0.00000 -0.02241 -0.09366 d5 9.79703 0.00888 0.04682 0.00000 0.04682 9.84385 d9 6.02139 -0.01393 0.00000 0.00000 0.00000 6.02139 Item Value Threshold Converged? Maximum Force 0.016122 0.002500 NO RMS Force 0.002601 0.001667 NO Maximum Displacement 0.049652 0.010000 NO RMS Displacement 0.009167 0.006667 NO Predicted change in Energy=-2.869182D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.365447( 1) 3 3 N 2 1.340492( 2) 1 121.509( 42) 4 4 C 3 1.343741( 3) 2 119.102( 43) 1 0.763( 82) 0 5 5 C 4 1.363362( 4) 3 121.559( 44) 2 -0.565( 83) 0 6 6 C 1 1.403201( 5) 2 121.607( 45) 3 -0.682( 84) 0 7 7 C 6 1.535992( 6) 1 122.574( 46) 2 178.358( 85) 0 8 8 Si 7 1.952595( 7) 6 116.568( 47) 1 564.011( 86) 0 9 9 C 8 1.903783( 8) 7 111.278( 48) 6 305.982( 87) 0 10 10 C 8 1.883745( 9) 7 109.907( 49) 6 191.098( 88) 0 11 11 C 8 1.879450( 10) 7 110.864( 50) 6 68.289( 89) 0 12 12 Si 7 1.960998( 11) 6 114.569( 51) 1 345.000( 90) 0 13 13 C 12 1.879130( 12) 7 113.651( 52) 6 191.301( 91) 0 14 14 C 12 1.889923( 13) 7 107.512( 53) 6 73.336( 92) 0 15 15 C 12 1.891447( 14) 7 112.333( 54) 6 309.456( 93) 0 16 16 C 3 1.495558( 15) 2 121.171( 55) 1 181.518( 94) 0 17 17 H 1 1.062286( 16) 2 117.183( 56) 3 181.585( 95) 0 18 18 H 2 1.068712( 17) 1 121.476( 57) 6 179.508( 96) 0 19 19 H 4 1.069560( 18) 3 116.746( 58) 2 179.538( 97) 0 20 20 H 5 1.061516( 19) 4 117.413( 59) 3 179.592( 98) 0 21 21 H 7 1.104204( 20) 6 103.041( 60) 1 455.922( 99) 0 22 22 H 9 1.086873( 21) 8 108.366( 61) 7 216.943(100) 0 23 23 H 9 1.088160( 22) 8 113.471( 62) 7 99.667(101) 0 24 24 H 9 1.087865( 23) 8 113.484( 63) 7 335.424(102) 0 25 25 H 10 1.087731( 24) 8 108.088( 64) 7 157.579(103) 0 26 26 H 10 1.087675( 25) 8 112.986( 65) 7 39.461(104) 0 27 27 H 10 1.082450( 26) 8 113.523( 66) 7 276.220(105) 0 28 28 H 11 1.088291( 27) 8 109.863( 67) 7 182.780(106) 0 29 29 H 11 1.087744( 28) 8 111.742( 68) 7 63.953(107) 0 30 30 H 11 1.087669( 29) 8 112.768( 69) 7 302.446(108) 0 31 31 H 13 1.089297( 30) 12 107.016( 70) 7 183.076(109) 0 32 32 H 13 1.086005( 31) 12 112.743( 71) 7 65.943(110) 0 33 33 H 13 1.083986( 32) 12 114.271( 72) 7 301.610(111) 0 34 34 H 14 1.088282( 33) 12 109.217( 73) 7 173.086(112) 0 35 35 H 14 1.088887( 34) 12 110.444( 74) 7 55.759(113) 0 36 36 H 14 1.086587( 35) 12 115.682( 75) 7 293.795(114) 0 37 37 H 15 1.080222( 36) 12 117.863( 76) 7 62.139(115) 0 38 38 H 15 1.089415( 37) 12 109.328( 77) 7 -60.478(116) 0 39 39 H 15 1.089372( 38) 12 108.354( 78) 7 183.957(117) 0 40 40 H 16 1.079036( 39) 3 108.952( 79) 2 -124.807(118) 0 41 41 H 16 1.079332( 40) 3 109.015( 80) 2 114.397(119) 0 42 42 H 16 1.077674( 41) 3 108.816( 81) 2 -5.366(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.365447 3 7 0 1.142842 0.000000 2.066041 4 6 0 2.313600 0.015642 1.406708 5 6 0 2.365265 0.020022 0.044332 6 6 0 1.194965 0.014221 -0.735410 7 6 0 1.221608 -0.022563 -2.270731 8 14 0 2.850351 -0.710053 -3.099695 9 6 0 4.389729 0.217497 -2.471716 10 6 0 2.824382 -0.361384 -4.950708 11 6 0 3.043606 -2.550321 -2.770456 12 14 0 -0.473623 -0.550451 -3.103222 13 6 0 -0.329961 -0.913309 -4.941380 14 6 0 -1.670914 0.900955 -2.925103 15 6 0 -1.170995 -2.145907 -2.364464 16 6 0 1.134238 -0.033888 3.561190 17 1 0 -0.944597 0.026134 -0.485288 18 1 0 -0.911458 -0.003014 1.923462 19 1 0 3.201647 0.022766 2.002761 20 1 0 3.325256 0.039318 -0.408284 21 1 0 1.308064 1.043780 -2.544053 22 1 0 5.084671 0.327873 -3.300067 23 1 0 4.933197 -0.319506 -1.696885 24 1 0 4.173340 1.219128 -2.106528 25 1 0 3.850526 -0.374623 -5.311279 26 1 0 2.416187 0.617269 -5.192887 27 1 0 2.276986 -1.100197 -5.521859 28 1 0 3.979542 -2.905986 -3.196959 29 1 0 2.242644 -3.127617 -3.226939 30 1 0 3.060032 -2.788645 -1.709345 31 1 0 -1.333073 -1.138997 -5.301101 32 1 0 0.282182 -1.785625 -5.150554 33 1 0 0.043636 -0.084226 -5.531356 34 1 0 -2.579682 0.686320 -3.484059 35 1 0 -1.240299 1.804145 -3.354630 36 1 0 -1.972536 1.140624 -1.909104 37 1 0 -1.430455 -2.145475 -1.315865 38 1 0 -0.459262 -2.956065 -2.519075 39 1 0 -2.069505 -2.416131 -2.917989 40 1 0 1.703097 0.803810 3.933989 41 1 0 1.566529 -0.965072 3.894325 42 1 0 0.115422 0.039683 3.904675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365447 0.000000 3 N 2.361061 1.340492 0.000000 4 C 2.707732 2.314020 1.343741 0.000000 5 C 2.365765 2.709285 2.362631 1.363362 0.000000 6 C 1.403201 2.416970 2.801972 2.416612 1.406284 7 C 2.578576 3.835964 4.337546 3.836334 2.582496 8 Si 4.270455 5.344732 5.486765 4.595911 3.263928 9 C 5.042460 5.834453 5.583978 4.403774 3.235421 10 C 5.711151 6.928314 7.224468 6.389036 5.030575 11 C 4.841808 5.733530 5.788674 4.956387 3.871672 12 Si 3.187052 4.527285 5.444009 5.331842 4.276894 13 C 5.035896 6.381150 7.218534 6.938990 5.743925 14 C 3.487105 4.691747 5.800039 5.951866 5.087664 15 C 3.401005 4.459638 5.439497 5.571034 4.795694 16 C 3.737608 2.471625 1.495558 2.456652 3.726476 17 H 1.062286 2.078020 3.296568 3.767706 3.351973 18 H 2.128490 1.068712 2.059244 3.266249 3.777377 19 H 3.776521 3.264541 2.059903 1.069560 2.129550 20 H 3.350458 3.768951 3.299509 2.078029 1.061516 21 H 3.045113 4.252610 4.729666 4.204364 2.977498 22 H 6.070570 6.908574 6.666381 5.470836 4.321452 23 H 5.226656 5.815186 5.350560 4.075157 3.121120 24 H 4.831201 5.563960 5.299106 4.153293 3.055027 25 H 6.570889 7.716577 7.867448 6.902593 5.571743 26 H 5.760647 7.016461 7.395570 6.627754 5.271410 27 H 6.073387 7.336898 7.750673 7.017939 5.678483 28 H 5.873845 6.715434 6.647615 5.701317 4.655468 29 H 5.022407 5.991781 6.245573 5.599624 4.541352 30 H 4.479085 5.157003 5.070079 4.258048 3.383297 31 H 5.583553 6.893275 7.855077 7.721794 6.602627 32 H 5.458598 6.762126 7.483878 7.097105 5.881024 33 H 5.532170 6.897455 7.676965 7.300646 6.040623 34 H 4.389129 5.535656 6.718022 6.950799 6.111137 35 H 4.005849 5.203115 6.190151 6.204778 5.266510 36 H 2.972642 3.989311 5.177680 5.534541 4.887553 37 H 2.894955 3.720040 4.760484 5.108892 4.576790 38 H 3.910880 4.902933 5.685802 5.650803 4.837986 39 H 4.316851 5.335575 6.402922 6.620282 5.863222 40 H 4.361527 3.184974 2.109319 2.716813 4.022713 41 H 4.307104 3.127396 2.110332 2.776357 4.053497 42 H 3.906582 2.542160 2.106595 3.327522 4.468157 6 7 8 9 10 6 C 0.000000 7 C 1.535992 0.000000 8 Si 2.975688 1.952595 0.000000 9 C 3.641784 3.183554 1.903783 0.000000 10 C 4.534844 3.141013 1.883745 2.988447 0.000000 11 C 3.759756 3.155783 1.879450 3.092266 3.097257 12 Si 2.951198 1.960998 3.327805 4.963943 3.784942 13 C 4.569014 3.214523 3.680693 5.445496 3.202278 14 C 3.714070 3.106086 4.802881 6.115886 5.089623 15 C 3.594125 3.200300 4.332835 6.043081 5.082933 16 C 4.297298 5.832586 6.911557 6.859837 8.684252 17 H 2.154166 2.807601 4.666768 5.695397 5.856223 18 H 3.392185 4.705487 6.315316 6.889760 7.831931 19 H 3.394765 4.710132 5.166768 4.633617 6.974283 20 H 2.155407 2.810315 2.833863 2.328648 4.587488 21 H 2.084220 1.104204 2.400692 3.191337 3.172648 22 H 4.669653 4.013178 2.471766 1.086873 2.882465 23 H 3.874298 3.767409 2.541387 1.088160 3.877656 24 H 3.493205 3.206475 2.541342 1.087865 3.522367 25 H 5.304883 4.034860 2.450300 2.950333 1.087731 26 H 4.660917 3.221087 2.516294 3.385182 1.087675 27 H 5.032175 3.583985 2.519491 3.937432 1.082450 28 H 4.726595 4.096124 2.471165 3.232705 3.299247 29 H 4.144453 3.405614 2.496020 4.046001 3.310867 30 H 3.504723 3.368408 2.509499 3.374344 4.056299 31 H 5.344756 4.117761 4.746706 6.526557 4.244041 32 H 4.854494 3.504895 3.458088 5.297227 2.920819 33 H 4.933188 3.467434 3.765938 5.323622 2.854210 34 H 4.717493 4.052713 5.619862 7.058138 5.696723 35 H 3.999331 3.251566 4.808285 5.915590 4.874281 36 H 3.560815 3.418528 5.301203 6.453457 5.875185 37 H 3.448775 3.528734 4.854667 6.387031 5.873559 38 H 3.839339 3.390049 4.041687 5.795382 4.840199 39 H 4.618119 4.120623 5.210442 6.989768 5.683666 40 H 4.762871 6.277999 7.285649 6.970998 9.030659 41 H 4.746739 6.246216 7.115445 7.063668 8.954398 42 H 4.764080 6.274007 7.556662 7.678521 9.269149 11 12 13 14 15 11 C 0.000000 12 Si 4.059694 0.000000 13 C 4.332860 1.879130 0.000000 14 C 5.844820 1.889923 3.025737 0.000000 15 C 4.253380 1.891447 2.977773 3.138088 0.000000 16 C 7.075864 6.875059 8.672425 7.128450 6.699857 17 H 5.269334 2.721735 4.595333 2.691755 2.881027 18 H 6.645613 5.075326 6.949304 4.990241 4.800589 19 H 5.424883 6.317218 7.846629 6.985478 6.549487 20 H 3.516449 4.694890 5.900599 5.660257 5.368250 21 H 3.997616 2.455331 3.501500 3.006644 4.043771 22 H 3.567974 5.630705 5.792468 6.790210 6.791782 23 H 3.114426 5.591495 6.211295 6.827322 6.406447 24 H 3.990721 5.071398 5.732660 5.909874 6.320752 25 H 3.441013 4.858467 4.231250 6.148759 6.085790 26 H 4.036763 3.752502 3.153926 4.682704 5.338819 27 H 3.203246 3.703765 2.677323 5.131634 4.790744 28 H 1.088291 5.038651 5.058219 6.818677 5.272456 29 H 1.087744 3.746357 3.802731 5.624627 3.655208 30 H 1.087669 4.408982 5.045294 6.121525 4.329420 31 H 5.248935 2.432223 1.089297 3.149747 3.108693 32 H 3.724928 2.507681 1.086005 3.998115 3.162882 33 H 4.764873 2.526016 1.083986 3.271516 3.969265 34 H 6.527361 2.471866 3.121513 1.088282 3.355503 35 H 6.136325 2.489000 3.275828 1.088887 4.072854 36 H 6.287025 2.555855 4.013900 1.086587 3.413371 37 H 4.721966 2.579588 3.984179 3.453722 1.080222 38 H 3.535238 2.475564 3.171299 4.063196 1.089415 39 H 5.116999 2.462095 3.062450 3.340955 1.089372 40 H 7.615560 7.489624 9.265743 7.644640 7.525406 41 H 7.008144 7.300671 9.037093 7.776098 6.932593 42 H 7.735616 7.057326 8.908381 7.111867 6.762675 16 17 18 19 20 16 C 0.000000 17 H 4.549631 0.000000 18 H 2.620683 2.409154 0.000000 19 H 2.589611 4.835467 4.113950 0.000000 20 H 4.534605 4.270568 4.836174 2.414269 0.000000 21 H 6.202062 3.216924 5.097131 5.030074 3.104757 22 H 7.925505 6.660789 7.959165 5.635499 3.397236 23 H 6.493152 6.011314 6.882374 4.099122 2.091583 24 H 6.552039 5.499540 6.602244 4.388819 2.235002 25 H 9.285204 6.814984 8.669260 7.353512 4.948395 26 H 8.871373 5.814275 7.880380 7.262763 4.904371 27 H 9.216542 6.083935 8.173297 7.663938 5.342846 28 H 7.875104 6.340160 7.652962 6.018288 4.108480 29 H 7.541777 5.255596 6.799862 6.180158 4.375653 30 H 6.251072 5.045627 6.060508 4.658736 3.124176 31 H 9.265477 4.969959 7.325470 8.675239 6.857704 32 H 8.926872 5.152879 7.392169 7.934952 5.922823 33 H 9.157857 5.143111 7.516190 8.169908 6.085241 34 H 7.996713 3.478789 5.700827 7.998078 6.689341 35 H 7.539586 3.388493 5.588579 7.183720 5.713131 36 H 6.399659 2.079903 4.137916 6.582132 5.615330 37 H 5.901027 2.375247 3.918257 6.096796 5.311667 38 H 6.931665 3.642162 5.353608 6.536259 5.267858 39 H 7.610441 3.626032 5.532075 7.612295 6.436714 40 H 1.079036 5.210094 3.395450 2.566189 4.697998 41 H 1.079332 5.144829 3.309121 2.688392 4.755457 42 H 1.077674 4.516149 2.231930 3.625237 5.376305 21 22 23 24 25 21 H 0.000000 22 H 3.917505 0.000000 23 H 3.964572 1.735579 0.000000 24 H 2.903788 1.746251 1.764252 0.000000 25 H 4.016656 2.462030 3.773468 3.593700 0.000000 26 H 2.902787 3.284407 4.408505 3.602143 1.747912 27 H 3.795099 3.854716 4.721796 4.543117 1.745517 28 H 4.812872 3.419034 3.138401 4.271202 3.300727 29 H 4.329010 4.474693 4.179190 4.886420 3.809034 30 H 4.295767 4.042555 3.099283 4.178452 4.407529 31 H 4.397889 6.880646 7.275168 6.788714 5.239663 32 H 3.981434 5.563730 5.975724 5.782365 3.840553 33 H 3.434408 5.528157 6.218226 5.521108 3.824288 34 H 4.015714 7.674936 7.787748 6.912654 6.768450 35 H 2.780170 6.495199 6.735730 5.586367 5.872990 36 H 3.342884 7.238751 7.061598 6.149547 6.912223 37 H 4.379416 7.245784 6.631396 6.583937 6.854781 38 H 4.372966 6.490717 6.058553 6.250075 5.747567 39 H 4.849617 7.671882 7.411124 7.269573 6.703906 40 H 6.494510 7.999570 6.588029 6.539300 9.564264 41 H 6.749445 8.112232 6.558418 6.897568 9.503075 42 H 6.634508 8.756986 7.397124 7.347949 9.952711 26 27 28 29 30 26 H 0.000000 27 H 1.754220 0.000000 28 H 4.340638 3.400695 0.000000 29 H 4.233112 3.062396 1.751238 0.000000 30 H 4.914250 4.242556 1.752787 1.756735 0.000000 31 H 4.141633 3.617011 5.981098 4.587211 5.909434 32 H 3.213980 2.141711 4.329228 3.056902 4.534801 33 H 2.497129 2.453598 5.376160 4.405474 5.569587 34 H 5.280489 5.561609 7.484016 6.153620 6.857942 35 H 4.261191 5.050087 7.032562 6.038996 6.503348 36 H 5.506180 6.010966 7.311693 6.141849 6.387942 37 H 6.120515 5.703342 5.777972 4.255404 4.553347 38 H 5.309067 4.466320 4.490547 2.798356 3.615124 39 H 5.873509 5.234864 6.075257 4.381357 5.283156 40 H 9.156591 9.662694 8.354353 8.186948 6.825997 41 H 9.262999 9.443915 7.737964 7.473027 6.079235 42 H 9.401742 9.738133 8.604742 8.088064 6.941714 31 32 33 34 35 31 H 0.000000 32 H 1.746379 0.000000 33 H 1.749539 1.759737 0.000000 34 H 2.861373 4.132551 3.415694 0.000000 35 H 3.529793 4.292987 3.154770 1.749352 0.000000 36 H 4.136572 4.914640 4.322721 1.747999 1.750993 37 H 4.111518 4.215146 4.918542 3.747111 4.448844 38 H 3.435833 2.973946 4.192161 4.323695 4.895689 39 H 2.802253 3.303379 4.090579 3.194670 4.323074 40 H 9.913612 9.552648 9.650657 8.566413 7.923902 41 H 9.643329 9.172388 9.588460 8.623150 8.251921 42 H 9.393281 9.238870 9.437118 7.891458 7.592682 36 37 38 39 40 36 H 0.000000 37 H 3.382932 0.000000 38 H 4.409640 1.745848 0.000000 39 H 3.698345 1.745978 1.744575 0.000000 40 H 6.911255 6.788107 7.775248 8.458732 0.000000 41 H 7.116089 6.125468 7.014242 7.857095 1.774590 42 H 6.274684 5.866745 7.111211 7.573221 1.762232 41 42 41 H 0.000000 42 H 1.765035 0.000000 Interatomic angles: C1-C2-N3=121.5095 C2-N3-C4=119.1016 N3-C4-C5=121.5585 C2-C1-C6=121.6073 C1-C6-C7=122.5744 C6-C7-Si8=116.568 C7-Si8-C9=111.2781 C7-Si8-C10=109.9073 C9-Si8-C10=104.1874 C7-Si8-C11=110.864 C9-Si8-C11=109.6412 C10-Si8-C11=110.7804 C6-C7-Si12=114.5691 Si8-C7-Si12=116.4927 C7-Si12-C13=113.6506 C7-Si12-C14=107.5124 C13-Si12-C14=106.7933 C7-Si12-C15=112.3329 C13-Si12-C15=104.3219 C14-Si12-C15=112.1731 C2-N3-C16=121.1709 C4-N3-C16=119.7233 C2-C1-H17=117.183 C6-C1-H17=121.17 C1-C2-H18=121.4758 N3-C2-H18=117.0145 N3-C4-H19=116.7462 C5-C4-H19=121.6951 C4-C5-H20=117.4134 C6-C7-H21=103.0412 Si8-C7-H21= 99.7657 Si12-C7-H21=102.8599 Si8-C9-H22=108.3662 Si8-C9-H23=113.4706 H22-C9-H23=105.8705 Si8-C9-H24=113.4836 H22-C9-H24=106.8295 H23-C9-H24=108.342 Si8-C10-H25=108.0876 Si8-C10-H26=112.9858 H25-C10-H26=106.9289 Si8-C10-H27=113.523 H25-C10-H27=107.0887 H26-C10-H27=107.8698 Si8-C11-H28=109.8632 Si8-C11-H29=111.7422 H28-C11-H29=107.1787 Si8-C11-H30=112.768 H28-C11-H30=107.3217 H29-C11-H30=107.7126 Si12-C13-H31=107.0159 Si12-C13-H32=112.7434 H31-C13-H32=106.8006 Si12-C13-H33=114.2712 H31-C13-H33=107.2244 H32-C13-H33=108.3761 Si12-C14-H34=109.2169 Si12-C14-H35=110.4441 H34-C14-H35=106.9309 Si12-C14-H36=115.6817 H34-C14-H36=106.9748 H35-C14-H36=107.197 Si12-C15-H37=117.8634 Si12-C15-H38=109.3284 H37-C15-H38=107.1566 Si12-C15-H39=108.3535 H37-C15-H39=107.1713 H38-C15-H39=106.3958 N3-C16-H40=108.9519 N3-C16-H41=109.0147 H40-C16-H41=110.6094 N3-C16-H42=108.8162 H40-C16-H42=109.5896 H41-C16-H42=109.826 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.672429 -1.170666 -0.199394 2 6 0 -3.027181 -1.154016 -0.029647 3 7 0 -3.712556 -0.003190 0.023078 4 6 0 -3.050366 1.158506 -0.109610 5 6 0 -1.698767 1.193407 -0.284872 6 6 0 -0.934374 0.014338 -0.340858 7 6 0 0.593732 0.023305 -0.496041 8 14 0 1.515750 1.660930 0.033767 9 6 0 0.790206 3.180518 -0.854392 10 6 0 3.308593 1.602368 -0.541366 11 6 0 1.420072 1.911067 1.894039 12 14 0 1.471053 -1.666057 -0.024999 13 6 0 3.341257 -1.534436 0.102047 14 6 0 1.103256 -2.902361 -1.406334 15 6 0 0.930970 -2.308163 1.670165 16 6 0 -5.191844 0.007417 0.242817 17 1 0 -1.202243 -2.121472 -0.257234 18 1 0 -3.588212 -2.058138 0.070123 19 1 0 -3.635076 2.053182 -0.069283 20 1 0 -1.243924 2.146855 -0.389147 21 1 0 0.732760 0.075697 -1.590205 22 1 0 1.604232 3.861844 -1.087738 23 1 0 0.092994 3.748624 -0.241820 24 1 0 0.301211 2.939862 -1.795891 25 1 0 3.676728 2.623995 -0.603921 26 1 0 3.423438 1.163254 -1.529813 27 1 0 3.962680 1.069538 0.136837 28 1 0 1.895529 2.851580 2.165615 29 1 0 1.938102 1.121544 2.433933 30 1 0 0.397112 1.947282 2.261824 31 1 0 3.717743 -2.534949 0.311330 32 1 0 3.662715 -0.900039 0.922786 33 1 0 3.826473 -1.192076 -0.804805 34 1 0 1.676843 -3.811324 -1.235618 35 1 0 1.420529 -2.503188 -2.368453 36 1 0 0.062778 -3.198344 -1.508659 37 1 0 -0.111679 -2.554723 1.807897 38 1 0 1.191394 -1.575348 2.433045 39 1 0 1.506184 -3.205207 1.896380 40 1 0 -5.661275 0.556435 -0.558764 41 1 0 -5.402644 0.470358 1.194766 42 1 0 -5.550484 -1.008830 0.243190 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5492547 0.3038021 0.2254560 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1415.0256265236 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65345274 A.U. after 11 cycles Convg = 0.9709D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000570367 0.006045258 -0.000591201 2 6 -0.000142265 -0.000393616 0.000041333 3 7 -0.000154442 -0.000414797 0.000203994 4 6 0.000066133 0.000199793 -0.000038479 5 6 0.000105410 0.001934930 -0.000485987 6 6 -0.000072469 -0.014146587 0.000830060 7 6 0.001365637 0.009261457 -0.000327535 8 14 0.000906378 0.000205144 0.000036574 9 6 0.000020473 -0.000646043 0.001295018 10 6 -0.000323570 -0.000810892 -0.000400773 11 6 -0.000683535 -0.000136988 -0.000169405 12 14 0.001182162 -0.000932517 0.002294301 13 6 -0.000414429 -0.000275469 -0.000093569 14 6 -0.000885661 -0.000422438 -0.000274047 15 6 0.003520978 -0.001084860 -0.003247347 16 6 0.000112231 0.000522288 -0.000045549 17 1 -0.000754596 -0.002078786 -0.000635900 18 1 0.000018183 -0.000054365 0.000003194 19 1 0.000005482 -0.000252010 -0.000015643 20 1 0.000575117 -0.000388202 -0.000523338 21 1 -0.002307112 -0.001038475 -0.001259719 22 1 -0.000354579 0.000304007 -0.000355824 23 1 -0.000638484 -0.000121887 0.000508427 24 1 0.000468539 0.000484434 -0.000946224 25 1 0.000178349 -0.000106902 0.000183034 26 1 0.000292777 0.000062781 0.000215878 27 1 0.000952389 0.000765739 -0.000084343 28 1 -0.000100642 -0.000186518 0.000016579 29 1 -0.000160881 -0.000253862 0.000374671 30 1 -0.000221965 0.000213224 0.000277713 31 1 -0.000161630 0.000333044 0.000100231 32 1 -0.001185899 0.000572910 -0.000074620 33 1 -0.000012335 0.000066779 -0.000008104 34 1 -0.000253974 0.000154737 0.000078334 35 1 -0.000101427 -0.000059437 -0.000109004 36 1 0.000028888 0.000073483 -0.000749719 37 1 -0.000163057 0.002218350 0.003260925 38 1 -0.000256656 -0.000323907 0.000452544 39 1 0.000152608 0.000765832 0.000254593 40 1 0.000016846 0.000021458 0.000086718 41 1 -0.000069647 -0.000024794 -0.000039735 42 1 0.000021040 -0.000052294 -0.000038057 ------------------------------------------------------------------- Cartesian Forces: Max 0.014146587 RMS 0.001794485 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000852( 1) 3 N 2 0.000110( 2) 1 -0.003160( 42) 4 C 3 0.001195( 3) 2 -0.000238( 43) 1 0.006083( 82) 0 5 C 4 0.001039( 4) 3 0.001240( 44) 2 0.003427( 83) 0 6 C 1 -0.000484( 5) 2 -0.004196( 45) 3 0.009318( 84) 0 7 C 6 -0.001451( 6) 1 -0.001299( 46) 2 0.006683( 85) 0 8 Si 7 -0.000044( 7) 6 -0.012820( 47) 1 0.006359( 86) 0 9 C 8 -0.000232( 8) 7 -0.001251( 48) 6 0.000081( 87) 0 10 C 8 0.000053( 9) 7 0.004488( 49) 6 0.003091( 88) 0 11 C 8 0.000324( 10) 7 -0.005317( 50) 6 -0.000267( 89) 0 12 Si 7 -0.002346( 11) 6 -0.016694( 51) 1 -0.003721( 90) 0 13 C 12 -0.000196( 12) 7 0.006763( 52) 6 -0.003299( 91) 0 14 C 12 0.000474( 13) 7 0.005171( 53) 6 0.002100( 92) 0 15 C 12 -0.002247( 14) 7 -0.011054( 54) 6 0.003975( 93) 0 16 C 3 -0.000048( 15) 2 0.000088( 55) 1 -0.000947( 94) 0 17 H 1 0.000910( 16) 2 0.000497( 56) 3 -0.003748( 95) 0 18 H 2 -0.000014( 17) 1 0.000024( 57) 6 0.000094( 96) 0 19 H 4 -0.000006( 18) 3 0.000027( 58) 2 0.000455( 97) 0 20 H 5 0.000736( 19) 4 0.000462( 59) 3 0.000713( 98) 0 21 H 7 -0.000872( 20) 6 0.003086( 60) 1 -0.004564( 99) 0 22 H 9 0.000075( 21) 8 -0.000605( 61) 7 0.000979( 100) 0 23 H 9 0.000103( 22) 8 -0.001007( 62) 7 -0.001238( 101) 0 24 H 9 0.000035( 23) 8 0.000647( 63) 7 -0.002107( 102) 0 25 H 10 0.000109( 24) 8 -0.000510( 64) 7 0.000112( 103) 0 26 H 10 -0.000101( 25) 8 -0.000368( 65) 7 0.000580( 104) 0 27 H 10 -0.000960( 26) 8 0.001326( 66) 7 -0.000748( 105) 0 28 H 11 -0.000032( 27) 8 0.000407( 67) 7 -0.000137( 106) 0 29 H 11 0.000096( 28) 8 0.000580( 68) 7 -0.000719( 107) 0 30 H 11 0.000221( 29) 8 -0.000598( 69) 7 0.000371( 108) 0 31 H 13 0.000047( 30) 12 -0.000406( 70) 7 0.000641( 109) 0 32 H 13 -0.001114( 31) 12 0.000673( 71) 7 0.001184( 110) 0 33 H 13 0.000051( 32) 12 -0.000061( 72) 7 -0.000064( 111) 0 34 H 14 0.000141( 33) 12 0.000524( 73) 7 0.000191( 112) 0 35 H 14 -0.000046( 34) 12 0.000054( 74) 7 0.000292( 113) 0 36 H 14 -0.000693( 35) 12 0.000610( 75) 7 0.000014( 114) 0 37 H 15 0.003206( 36) 12 -0.004700( 76) 7 0.000119( 115) 0 38 H 15 0.000009( 37) 12 0.001182( 77) 7 0.000417( 116) 0 39 H 15 -0.000445( 38) 12 -0.001003( 78) 7 -0.000955( 117) 0 40 H 16 0.000055( 39) 3 0.000147( 79) 2 -0.000002( 118) 0 41 H 16 -0.000019( 40) 3 -0.000070( 80) 2 -0.000143( 119) 0 42 H 16 -0.000036( 41) 3 -0.000055( 81) 2 0.000099( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.016693753 RMS 0.003047443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 8 out of a maximum of 130 on scan point 19 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 3 4 7 8 Eigenvalues --- -0.00015 0.00089 0.00197 0.00359 0.00682 Eigenvalues --- 0.00734 0.01471 0.02770 0.03645 0.04183 Eigenvalues --- 0.04952 0.06348 0.07669 0.07793 0.07845 Eigenvalues --- 0.08042 0.08242 0.08260 0.08322 0.08494 Eigenvalues --- 0.08840 0.09080 0.09398 0.09460 0.09700 Eigenvalues --- 0.10540 0.11572 0.13023 0.13565 0.15867 Eigenvalues --- 0.17153 0.17707 0.17833 0.18322 0.18746 Eigenvalues --- 0.18821 0.19526 0.19781 0.19947 0.20170 Eigenvalues --- 0.20637 0.20857 0.21780 0.22066 0.22768 Eigenvalues --- 0.23248 0.24452 0.26586 0.28358 0.29417 Eigenvalues --- 0.29965 0.30198 0.30296 0.30720 0.31193 Eigenvalues --- 0.31631 0.31730 0.31918 0.32376 0.32603 Eigenvalues --- 0.33091 0.33247 0.33338 0.33698 0.33922 Eigenvalues --- 0.34110 0.34220 0.34543 0.35112 0.35159 Eigenvalues --- 0.35577 0.36050 0.36405 0.37223 0.37617 Eigenvalues --- 0.38114 0.38352 0.38393 0.38420 0.38458 Eigenvalues --- 0.38484 0.38508 0.38539 0.38602 0.38622 Eigenvalues --- 0.38676 0.38823 0.39043 0.39288 0.39292 Eigenvalues --- 0.39500 0.39828 0.40173 0.40610 0.40793 Eigenvalues --- 0.41055 0.41173 0.41251 0.41313 0.41611 Eigenvalues --- 0.43059 0.43903 0.45887 0.47261 0.49111 Eigenvalues --- 0.50967 0.51761 0.52616 0.55781 0.56616 Eigenvalues --- 0.61542 0.67150 0.69476 0.76619 0.83425 Eigenvalues --- 1.04207 2.14988 3.48654 24.157101000.00000 RFO step: Lambda=-3.29296145D-03. Quartic linear search produced a step of 0.17638. Maximum step size ( 0.100) exceeded in Quadratic search. -- Step size scaled by 0.171 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.58032 -0.00085 0.00005 0.00038 0.00043 2.58075 r2 2.53316 0.00011 -0.00009 -0.00017 -0.00026 2.53290 r3 2.53930 0.00119 0.00000 0.00038 0.00038 2.53968 r4 2.57638 0.00104 0.00001 -0.00025 -0.00024 2.57615 r5 2.65167 -0.00048 -0.00004 -0.00038 -0.00042 2.65124 r6 2.90260 -0.00145 0.00044 0.00046 0.00090 2.90351 r7 3.68987 -0.00004 0.00081 0.00204 0.00285 3.69272 r8 3.59763 -0.00023 0.00018 -0.00040 -0.00022 3.59741 r9 3.55976 0.00005 0.00003 0.00029 0.00033 3.56009 r10 3.55165 0.00032 -0.00011 0.00043 0.00032 3.55197 r11 3.70575 -0.00235 -0.00004 -0.00145 -0.00150 3.70425 r12 3.55104 -0.00020 -0.00004 -0.00024 -0.00027 3.55077 r13 3.57144 0.00047 0.00017 0.00145 0.00162 3.57305 r14 3.57432 -0.00225 0.00007 -0.00128 -0.00121 3.57310 r15 2.82619 -0.00005 0.00000 -0.00006 -0.00006 2.82614 r16 2.00743 0.00091 -0.00003 -0.00041 -0.00044 2.00699 r17 2.01957 -0.00001 0.00000 0.00002 0.00002 2.01959 r18 2.02117 -0.00001 0.00000 0.00000 0.00000 2.02117 r19 2.00597 0.00074 -0.00012 0.00034 0.00023 2.00620 r20 2.08664 -0.00087 -0.00003 -0.00157 -0.00160 2.08504 r21 2.05389 0.00008 -0.00002 0.00018 0.00016 2.05405 r22 2.05632 0.00010 0.00005 -0.00054 -0.00048 2.05584 r23 2.05577 0.00004 -0.00002 0.00023 0.00022 2.05598 r24 2.05551 0.00011 -0.00001 0.00008 0.00006 2.05558 r25 2.05541 -0.00010 -0.00006 -0.00012 -0.00018 2.05522 r26 2.04553 -0.00096 0.00001 -0.00036 -0.00035 2.04518 r27 2.05657 -0.00003 0.00001 -0.00008 -0.00008 2.05649 r28 2.05554 0.00010 0.00000 -0.00009 -0.00009 2.05545 r29 2.05540 0.00022 -0.00003 0.00004 0.00001 2.05540 r30 2.05847 0.00005 0.00000 0.00011 0.00011 2.05858 r31 2.05225 -0.00111 0.00000 -0.00077 -0.00076 2.05149 r32 2.04844 0.00005 -0.00006 0.00035 0.00030 2.04873 r33 2.05656 0.00014 -0.00001 0.00008 0.00006 2.05662 r34 2.05770 -0.00005 0.00001 0.00002 0.00003 2.05773 r35 2.05335 -0.00069 -0.00001 -0.00065 -0.00066 2.05269 r36 2.04132 0.00321 0.00008 0.00211 0.00219 2.04352 r37 2.05870 0.00001 -0.00010 -0.00102 -0.00113 2.05757 r38 2.05862 -0.00045 0.00000 -0.00040 -0.00040 2.05822 r39 2.03908 0.00006 -0.00001 -0.00005 -0.00006 2.03903 r40 2.03964 -0.00002 0.00001 0.00009 0.00010 2.03974 r41 2.03651 -0.00004 0.00000 -0.00003 -0.00003 2.03648 a1 2.12074 -0.00316 -0.00003 0.00039 0.00036 2.12110 a2 2.07871 -0.00024 -0.00007 0.00000 -0.00007 2.07865 a3 2.12160 0.00124 0.00006 -0.00021 -0.00015 2.12145 a4 2.12245 -0.00420 0.00014 -0.00052 -0.00038 2.12206 a5 2.13933 -0.00130 -0.00042 0.00364 0.00322 2.14254 a6 2.03450 -0.01282 -0.00057 -0.00859 -0.00916 2.02533 a7 1.94217 -0.00125 0.00056 0.00060 0.00116 1.94333 a8 1.91824 0.00449 0.00033 0.00255 0.00289 1.92113 a9 1.93494 -0.00532 0.00028 -0.00282 -0.00254 1.93240 a10 1.99961 -0.01669 -0.00041 -0.00286 -0.00328 1.99633 a11 1.98358 0.00676 0.00051 0.00267 0.00318 1.98676 a12 1.87645 0.00517 -0.00020 0.00535 0.00515 1.88159 a13 1.96058 -0.01105 0.00047 -0.00259 -0.00212 1.95846 a14 2.11483 0.00009 0.00005 0.00008 0.00013 2.11496 a15 2.04523 0.00050 -0.00013 -0.00051 -0.00064 2.04459 a16 2.12015 0.00002 -0.00005 -0.00025 -0.00030 2.11986 a17 2.03761 0.00003 0.00000 -0.00006 -0.00006 2.03755 a18 2.04925 0.00046 -0.00016 0.00040 0.00025 2.04950 a19 1.79841 0.00309 0.00017 0.00655 0.00672 1.80513 a20 1.89135 -0.00061 -0.00021 -0.00254 -0.00275 1.88860 a21 1.98044 -0.00101 -0.00014 0.00260 0.00246 1.98290 a22 1.98066 0.00065 0.00033 -0.00057 -0.00024 1.98042 a23 1.88649 -0.00051 -0.00016 -0.00118 -0.00135 1.88514 a24 1.97197 -0.00037 0.00030 -0.00008 0.00022 1.97220 a25 1.98135 0.00133 -0.00013 0.00167 0.00154 1.98289 a26 1.91747 0.00041 -0.00030 0.00073 0.00043 1.91791 a27 1.95027 0.00058 0.00003 0.00003 0.00006 1.95033 a28 1.96817 -0.00060 0.00011 -0.00046 -0.00035 1.96783 a29 1.86778 -0.00041 -0.00020 -0.00207 -0.00227 1.86551 a30 1.96774 0.00067 -0.00025 0.00204 0.00179 1.96953 a31 1.99441 -0.00006 0.00043 0.00013 0.00056 1.99497 a32 1.90619 0.00052 0.00015 -0.00174 -0.00159 1.90461 a33 1.92761 0.00005 0.00000 0.00007 0.00008 1.92769 a34 2.01903 0.00061 -0.00008 0.00302 0.00294 2.02196 a35 2.05710 -0.00470 0.00071 -0.00703 -0.00632 2.05078 a36 1.90814 0.00118 -0.00019 0.00624 0.00606 1.91419 a37 1.89113 -0.00100 -0.00047 -0.00051 -0.00098 1.89015 a38 1.90157 0.00015 -0.00001 0.00026 0.00025 1.90182 a39 1.90267 -0.00007 -0.00001 0.00000 -0.00002 1.90265 a40 1.89920 -0.00005 0.00000 -0.00021 -0.00022 1.89899 d1 0.01332 0.00608 0.00018 -0.00231 -0.00214 0.01118 d2 -0.00986 0.00343 -0.00038 0.00235 0.00197 -0.00789 d3 -0.01190 0.00932 0.00044 0.00147 0.00190 -0.01000 d4 3.11293 0.00668 0.00054 0.00842 0.00896 3.12189 d6 5.34039 0.00008 -0.00235 -0.00720 -0.00955 5.33084 d7 3.33530 0.00309 -0.00205 -0.00728 -0.00933 3.32597 d8 1.19188 -0.00027 -0.00210 -0.00682 -0.00892 1.18296 d10 3.33883 -0.00330 -0.00349 -0.01506 -0.01855 3.32029 d11 1.27996 0.00210 -0.00333 -0.00953 -0.01287 1.26709 d12 5.40103 0.00398 -0.00336 -0.01118 -0.01454 5.38649 d13 3.16808 -0.00095 0.00059 -0.00013 0.00046 3.16854 d14 3.16925 -0.00375 -0.00001 -0.00354 -0.00355 3.16570 d15 3.13300 0.00009 0.00028 0.00039 0.00067 3.13367 d16 3.13352 0.00046 -0.00040 0.00236 0.00196 3.13548 d17 3.13447 0.00071 -0.00027 0.00170 0.00143 3.13590 d18 7.95734 -0.00456 0.00876 0.00935 0.01811 7.97545 d19 3.78638 0.00098 0.00085 -0.01535 -0.01450 3.77188 d20 1.73951 -0.00124 0.00127 -0.01762 -0.01636 1.72315 d21 5.85425 -0.00211 0.00084 -0.02037 -0.01953 5.83472 d22 2.75027 0.00011 -0.00132 -0.00577 -0.00709 2.74318 d23 0.68873 0.00058 -0.00145 -0.00465 -0.00610 0.68263 d24 4.82094 -0.00075 -0.00156 -0.00620 -0.00776 4.81318 d25 3.19011 -0.00014 0.00136 -0.00029 0.00107 3.19118 d26 1.11619 -0.00072 0.00159 -0.00068 0.00090 1.11710 d27 5.27868 0.00037 0.00128 0.00004 0.00132 5.28000 d28 3.19527 0.00064 0.00257 0.02915 0.03172 3.22699 d29 1.15092 0.00118 0.00296 0.02946 0.03242 1.18335 d30 5.26409 -0.00006 0.00280 0.02740 0.03020 5.29430 d31 3.02092 0.00019 -0.00262 -0.01748 -0.02010 3.00082 d32 0.97317 0.00029 -0.00272 -0.01594 -0.01866 0.95451 d33 5.12770 0.00001 -0.00264 -0.01817 -0.02081 5.10689 d34 1.08453 0.00012 -0.00179 -0.01016 -0.01195 1.07258 d35 -1.05554 0.00042 -0.00191 -0.00952 -0.01143 -1.06697 d36 3.21066 -0.00095 -0.00150 -0.01583 -0.01733 3.19334 d37 -2.17829 0.00000 -0.00388 -0.03523 -0.03912 -2.21741 d38 1.99660 -0.00014 -0.00386 -0.03539 -0.03925 1.95735 d39 -0.09366 0.00010 -0.00395 -0.03581 -0.03976 -0.13342 d5 9.84385 0.00636 0.00826 0.01784 0.02610 9.86995 d9 6.02139 -0.00372 0.00000 0.00000 0.00000 6.02139 Item Value Threshold Converged? Maximum Force 0.016694 0.002500 NO RMS Force 0.003041 0.001667 NO Maximum Displacement 0.039762 0.010000 NO RMS Displacement 0.010345 0.006667 NO Predicted change in Energy=-5.370986D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.365675( 1) 3 3 N 2 1.340355( 2) 1 121.530( 42) 4 4 C 3 1.343939( 3) 2 119.098( 43) 1 0.641( 82) 0 5 5 C 4 1.363237( 4) 3 121.550( 44) 2 -0.452( 83) 0 6 6 C 1 1.402976( 5) 2 121.585( 45) 3 -0.573( 84) 0 7 7 C 6 1.536470( 6) 1 122.759( 46) 2 178.871( 85) 0 8 8 Si 7 1.954101( 7) 6 116.043( 47) 1 565.507( 86) 0 9 9 C 8 1.903666( 8) 7 111.345( 48) 6 305.435( 87) 0 10 10 C 8 1.883917( 9) 7 110.073( 49) 6 190.564( 88) 0 11 11 C 8 1.879621( 10) 7 110.718( 50) 6 67.778( 89) 0 12 12 Si 7 1.960207( 11) 6 114.381( 51) 1 345.000( 90) 0 13 13 C 12 1.878986( 12) 7 113.833( 52) 6 190.238( 91) 0 14 14 C 12 1.890779( 13) 7 107.807( 53) 6 72.599( 92) 0 15 15 C 12 1.890804( 14) 7 112.212( 54) 6 308.623( 93) 0 16 16 C 3 1.495528( 15) 2 121.178( 55) 1 181.544( 94) 0 17 17 H 1 1.062055( 16) 2 117.146( 56) 3 181.381( 95) 0 18 18 H 2 1.068721( 17) 1 121.459( 57) 6 179.546( 96) 0 19 19 H 4 1.069559( 18) 3 116.743( 58) 2 179.650( 97) 0 20 20 H 5 1.061636( 19) 4 117.428( 59) 3 179.674( 98) 0 21 21 H 7 1.103358( 20) 6 103.426( 60) 1 456.960( 99) 0 22 22 H 9 1.086959( 21) 8 108.209( 61) 7 216.113(100) 0 23 23 H 9 1.087904( 22) 8 113.612( 62) 7 98.729(101) 0 24 24 H 9 1.087980( 23) 8 113.470( 63) 7 334.305(102) 0 25 25 H 10 1.087766( 24) 8 108.010( 64) 7 157.173(103) 0 26 26 H 10 1.087578( 25) 8 112.999( 65) 7 39.112(104) 0 27 27 H 10 1.082265( 26) 8 113.611( 66) 7 275.775(105) 0 28 28 H 11 1.088250( 27) 8 109.888( 67) 7 182.841(106) 0 29 29 H 11 1.087698( 28) 8 111.745( 68) 7 64.005(107) 0 30 30 H 11 1.087673( 29) 8 112.748( 69) 7 302.522(108) 0 31 31 H 13 1.089356( 30) 12 106.886( 70) 7 184.893(109) 0 32 32 H 13 1.085600( 31) 12 112.846( 71) 7 67.801(110) 0 33 33 H 13 1.084143( 32) 12 114.303( 72) 7 303.341(111) 0 34 34 H 14 1.088316( 33) 12 109.126( 73) 7 171.934(112) 0 35 35 H 14 1.088901( 34) 12 110.449( 74) 7 54.690(113) 0 36 36 H 14 1.086237( 35) 12 115.850( 75) 7 292.603(114) 0 37 37 H 15 1.081383( 36) 12 117.501( 76) 7 61.454(115) 0 38 38 H 15 1.088819( 37) 12 109.675( 77) 7 -61.133(116) 0 39 39 H 15 1.089162( 38) 12 108.297( 78) 7 182.965(117) 0 40 40 H 16 1.079006( 39) 3 108.966( 79) 2 -127.048(118) 0 41 41 H 16 1.079384( 40) 3 109.014( 80) 2 112.148(119) 0 42 42 H 16 1.077656( 41) 3 108.804( 81) 2 -7.645(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.365675 3 7 0 1.142473 0.000000 2.066607 4 6 0 2.313612 0.013134 1.407493 5 6 0 2.365445 0.017257 0.045247 6 6 0 1.195081 0.011946 -0.734834 7 6 0 1.226927 -0.013193 -2.270769 8 14 0 2.843972 -0.750273 -3.083413 9 6 0 4.404684 0.133868 -2.445905 10 6 0 2.849436 -0.409646 -4.936272 11 6 0 2.977065 -2.594371 -2.744936 12 14 0 -0.470745 -0.523984 -3.107078 13 6 0 -0.340866 -0.845808 -4.953737 14 6 0 -1.673222 0.920946 -2.903925 15 6 0 -1.162898 -2.132895 -2.394709 16 6 0 1.133532 -0.034474 3.561711 17 1 0 -0.944788 0.022782 -0.484581 18 1 0 -0.911634 -0.001889 1.923425 19 1 0 3.201475 0.018479 2.003836 20 1 0 3.325545 0.033154 -0.407549 21 1 0 1.340582 1.050226 -2.542100 22 1 0 5.113331 0.206238 -3.266917 23 1 0 4.918565 -0.406294 -1.653638 24 1 0 4.218020 1.149654 -2.103802 25 1 0 3.880051 -0.447486 -5.282154 26 1 0 2.467113 0.576886 -5.188087 27 1 0 2.294216 -1.138258 -5.512599 28 1 0 3.905986 -2.980801 -3.159745 29 1 0 2.163627 -3.148740 -3.207622 30 1 0 2.974542 -2.828269 -1.682712 31 1 0 -1.351836 -1.031691 -5.314409 32 1 0 0.243032 -1.730698 -5.187322 33 1 0 0.055568 -0.013914 -5.524839 34 1 0 -2.572953 0.720124 -3.482358 35 1 0 -1.238547 1.836478 -3.302126 36 1 0 -1.991914 1.132548 -1.887278 37 1 0 -1.405172 -2.148929 -1.340938 38 1 0 -0.460751 -2.945406 -2.574545 39 1 0 -2.073148 -2.383587 -2.937730 40 1 0 1.734680 0.780156 3.934875 41 1 0 1.529428 -0.982065 3.893988 42 1 0 0.118589 0.079073 3.905719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365675 0.000000 3 N 2.361379 1.340355 0.000000 4 C 2.708138 2.314027 1.343939 0.000000 5 C 2.365940 2.709088 2.362595 1.363237 0.000000 6 C 1.402976 2.416713 2.801961 2.416750 1.406523 7 C 2.581069 3.837870 4.338218 3.835516 2.580907 8 Si 4.261282 5.333430 5.475466 4.586100 3.256779 9 C 5.040001 5.826431 5.569803 4.385867 3.221480 10 C 5.714357 6.928321 7.219547 6.380377 5.023150 11 C 4.809194 5.700070 5.766059 4.947920 3.870374 12 Si 3.185921 4.527878 5.444635 5.331274 4.274818 13 C 5.036972 6.384868 7.225020 6.946170 5.749682 14 C 3.475715 4.677317 5.786404 5.941994 5.081840 15 C 3.411188 4.476836 5.455944 5.581067 4.798515 16 C 3.737896 2.471570 1.495528 2.456728 3.726366 17 H 1.062055 2.077640 3.296322 3.767918 3.352370 18 H 2.128531 1.068721 2.059092 3.266286 3.777190 19 H 3.776923 3.264512 2.060042 1.069559 2.129559 20 H 3.350589 3.768909 3.299751 2.078169 1.061636 21 H 3.059805 4.262726 4.731005 4.197812 2.968457 22 H 6.071362 6.902869 6.652574 5.452139 4.307787 23 H 5.204986 5.785638 5.316406 4.041315 3.095809 24 H 4.851740 5.581278 5.307825 4.153027 3.054959 25 H 6.569338 7.710297 7.854863 6.886021 5.557988 26 H 5.773707 7.026467 7.397165 6.621408 5.264153 27 H 6.078471 7.339599 7.750259 7.015252 5.677142 28 H 5.841736 6.679919 6.620947 5.688494 4.651192 29 H 4.988455 5.959101 6.226942 5.596358 4.543723 30 H 4.436048 5.112697 5.041129 4.249679 3.384355 31 H 5.579855 6.893139 7.859094 7.727297 6.606389 32 H 5.473819 6.782046 7.511578 7.128804 5.910987 33 H 5.525136 6.890752 7.668873 7.290865 6.030121 34 H 4.389246 5.535530 6.716695 6.949028 6.109484 35 H 3.976266 5.166722 6.153471 6.174377 5.244353 36 H 2.968536 3.978956 5.171098 5.535897 4.895417 37 H 2.896639 3.730705 4.766524 5.104679 4.564145 38 H 3.939035 4.940956 5.725910 5.683897 4.860871 39 H 4.313895 5.338420 6.408206 6.623361 5.862023 40 H 4.370469 3.196647 2.109450 2.703914 4.013613 41 H 4.297295 3.113835 2.110333 2.790704 4.063296 42 H 3.908318 2.544040 2.106400 3.326200 4.467149 6 7 8 9 10 6 C 0.000000 7 C 1.536470 0.000000 8 Si 2.969115 1.954101 0.000000 9 C 3.639255 3.185975 1.903666 0.000000 10 C 4.535054 3.145571 1.883917 2.985989 0.000000 11 C 3.742842 3.154409 1.879621 3.093670 3.096977 12 Si 2.947836 1.960207 3.322516 4.963841 3.792443 13 C 4.570997 3.217070 3.694649 5.456118 3.220026 14 C 3.709231 3.111971 4.819775 6.145747 5.133746 15 C 3.593827 3.196836 4.294294 6.011555 5.052520 16 C 4.297237 5.833266 6.898960 6.842531 8.677604 17 H 2.154479 2.812136 4.658996 5.698770 5.865209 18 H 3.391870 4.707954 6.303418 6.882783 7.833732 19 H 3.394993 4.708725 5.157412 4.610989 6.962207 20 H 2.155562 2.806766 2.829474 2.308588 4.575160 21 H 2.089355 1.103358 2.407281 3.199639 3.184326 22 H 4.669248 4.018034 2.469530 1.086959 2.879459 23 H 3.857909 3.763452 2.542934 1.087904 3.880334 24 H 3.508078 3.213523 2.541135 1.087980 3.511029 25 H 5.300780 4.036845 2.449409 2.942367 1.087766 26 H 4.665692 3.224438 2.516550 3.386740 1.087578 27 H 5.035683 3.593653 2.520656 3.934080 1.082265 28 H 4.710173 4.095647 2.471630 3.234104 3.298968 29 H 4.128280 3.403932 2.496185 4.046981 3.310771 30 H 3.483070 3.365207 2.509398 3.376688 4.055989 31 H 5.343076 4.117171 4.760393 6.536387 4.263873 32 H 4.875229 3.524792 3.486052 5.320838 2.932840 33 H 4.923749 3.458476 3.778622 5.330711 2.882484 34 H 4.716829 4.055218 5.627104 7.078513 5.726478 35 H 3.980257 3.250161 4.837983 5.956346 4.942379 36 H 3.569427 3.438128 5.325556 6.498145 5.925656 37 H 3.434830 3.514812 4.800801 6.339285 5.835515 38 H 3.856456 3.396824 3.999844 5.759421 4.792200 39 H 4.612229 4.117536 5.183340 6.967193 5.667667 40 H 4.763140 6.276722 7.268364 6.947012 9.019733 41 H 4.746140 6.247756 7.103935 7.050294 8.946708 42 H 4.764250 6.275821 7.547416 7.662685 9.266994 11 12 13 14 15 11 C 0.000000 12 Si 4.037950 0.000000 13 C 4.352578 1.878986 0.000000 14 C 5.831629 1.890779 3.016342 0.000000 15 C 4.180301 1.890804 2.980092 3.137782 0.000000 16 C 7.051630 6.876487 8.680148 7.113026 6.719814 17 H 5.228730 2.720507 4.592660 2.681518 2.888443 18 H 6.605795 5.076704 6.952217 4.973424 4.821888 19 H 5.424775 6.316717 7.855125 6.975904 6.559220 20 H 3.533936 4.691448 5.906181 5.657538 5.365324 21 H 4.000288 2.465409 3.498314 3.038197 4.052332 22 H 3.560830 5.633887 5.805207 6.833730 6.754505 23 H 3.122183 5.583099 6.224583 6.839330 6.365102 24 H 3.996091 5.078597 5.734757 5.949726 6.309836 25 H 3.444122 4.864796 4.252371 6.194144 6.050560 26 H 4.035580 3.764774 3.156537 4.741113 5.321922 27 H 3.201017 3.716030 2.709523 5.175526 4.760481 28 H 1.088250 5.019411 5.080585 6.812975 5.195941 29 H 1.087698 3.720129 3.824250 5.601426 3.571909 30 H 1.087673 4.382755 5.061786 6.095054 4.255454 31 H 5.271010 2.430308 1.089356 3.118735 3.126178 32 H 3.766447 2.508596 1.085600 3.989630 3.152315 33 H 4.787668 2.526410 1.084143 3.275953 3.971455 34 H 6.506333 2.471420 3.098275 1.088316 3.363176 35 H 6.141195 2.489849 3.275410 1.088901 4.072475 36 H 6.270267 2.558509 4.005374 1.086237 3.407033 37 H 4.623163 2.575432 3.985372 3.455273 1.081383 38 H 3.459891 2.479310 3.175411 4.065373 1.088819 39 H 5.058286 2.460589 3.070806 3.328817 1.089162 40 H 7.586226 7.493583 9.271412 7.642173 7.546222 41 H 6.983588 7.295578 9.044269 7.751777 6.936912 42 H 7.716825 7.063307 8.919442 7.091585 6.799294 16 17 18 19 20 16 C 0.000000 17 H 4.549194 0.000000 18 H 2.620638 2.408361 0.000000 19 H 2.589627 4.835673 4.113945 0.000000 20 H 4.534812 4.271040 4.836151 2.414620 0.000000 21 H 6.202899 3.242212 5.110806 5.019259 3.087203 22 H 7.907396 6.669022 7.955072 5.609928 3.376703 23 H 6.454812 5.994139 6.852017 4.062752 2.069678 24 H 6.558526 5.526871 6.622534 4.380139 2.218188 25 H 9.269731 6.820332 8.664824 7.332343 4.929531 26 H 8.871931 5.837042 7.894588 7.250853 4.887340 27 H 9.214588 6.092629 8.176996 7.658849 5.338294 28 H 7.845082 6.301429 7.610649 6.012868 4.122550 29 H 7.522208 5.209198 6.759256 6.186089 4.394874 30 H 6.220819 4.992510 6.007912 4.663273 3.152299 31 H 9.271299 4.960326 7.323968 8.682869 6.862147 32 H 8.956325 5.157653 7.408425 7.970243 5.954771 33 H 9.150291 5.138702 7.510809 8.159579 6.073024 34 H 7.995396 3.481936 5.701209 7.995915 6.687201 35 H 7.499299 3.363681 5.549131 7.153472 5.697499 36 H 6.389197 2.072586 4.120123 6.584316 5.627934 37 H 5.912013 2.379418 3.938201 6.091500 5.292673 38 H 6.976310 3.662292 5.394379 6.569482 5.282399 39 H 7.618653 3.616870 5.536464 7.616473 6.433378 40 H 1.079006 5.223481 3.414748 2.541762 4.684604 41 H 1.079384 5.128677 3.286738 2.714683 4.770737 42 H 1.077656 4.517595 2.235487 3.622847 5.375031 21 22 23 24 25 21 H 0.000000 22 H 3.933359 0.000000 23 H 3.963935 1.736605 0.000000 24 H 2.912326 1.744836 1.764762 0.000000 25 H 4.024916 2.451432 3.774432 3.573094 0.000000 26 H 2.914510 3.291009 4.412322 3.592569 1.747736 27 H 3.810872 3.846838 4.723828 4.533813 1.745034 28 H 4.817879 3.409749 3.149882 4.274697 3.304993 29 H 4.330316 4.467678 4.186354 4.890311 3.813996 30 H 4.295474 4.036380 3.105807 4.188965 4.409542 31 H 4.389668 6.893698 7.287680 6.788929 5.264502 32 H 3.991911 5.582069 6.008459 5.796987 3.857919 33 H 3.417658 5.543252 6.228073 5.512113 3.856625 34 H 4.038416 7.706455 7.793322 6.942782 6.800282 35 H 2.801382 6.557841 6.757039 5.628662 5.944498 36 H 3.397218 7.296983 7.083596 6.213731 6.964314 37 H 4.383668 7.193545 6.566903 6.563757 6.808941 38 H 4.383028 6.440702 6.019319 6.235545 5.693270 39 H 4.858101 7.645983 7.378525 7.263472 6.684714 40 H 6.494572 7.975618 6.540358 6.539812 9.542713 41 H 6.751970 8.095369 6.526402 6.909866 9.487508 42 H 6.634061 8.741300 7.360829 7.352946 9.941975 26 27 28 29 30 26 H 0.000000 27 H 1.754115 0.000000 28 H 4.340698 3.395392 0.000000 29 H 4.230204 3.061374 1.751088 0.000000 30 H 4.913269 4.241110 1.752849 1.756597 0.000000 31 H 4.145823 3.652990 6.007187 4.612908 5.927432 32 H 3.204915 2.159664 4.369332 3.101409 4.576910 33 H 2.505593 2.505164 5.405720 4.431765 5.585960 34 H 5.322809 5.591493 7.468438 6.121991 6.826750 35 H 4.344576 5.120124 7.049303 6.036234 6.490954 36 H 5.575573 6.055611 7.302330 6.110749 6.355753 37 H 6.101247 5.666542 5.675250 4.149754 4.445245 38 H 5.273474 4.414498 4.405917 2.707303 3.551102 39 H 5.868772 5.220601 6.012986 4.313764 5.220344 40 H 9.154574 9.656509 8.318233 8.163056 6.790823 41 H 9.262487 9.438919 7.707018 7.451816 6.049497 42 H 9.405354 9.742688 8.580674 8.074687 6.916622 31 32 33 34 35 31 H 0.000000 32 H 1.745956 0.000000 33 H 1.749553 1.759662 0.000000 34 H 2.813608 4.104046 3.408762 0.000000 35 H 3.505497 4.298115 3.168460 1.749106 0.000000 36 H 4.103517 4.907489 4.328788 1.746992 1.750678 37 H 4.127898 4.205493 4.919053 3.765748 4.444941 38 H 3.458785 2.966046 4.190999 4.326850 4.899057 39 H 2.827811 3.294180 4.103647 3.190524 4.317210 40 H 9.917592 9.578303 9.640340 8.577567 7.894941 41 H 9.648768 9.202471 9.582478 8.610312 8.209137 42 H 9.402483 9.272225 9.431226 7.889171 7.542103 36 37 38 39 40 36 H 0.000000 37 H 3.377995 0.000000 38 H 4.409820 1.745879 0.000000 39 H 3.670594 1.746712 1.745671 0.000000 40 H 6.921644 6.802383 7.814876 8.470038 0.000000 41 H 7.091860 6.113747 7.046804 7.849535 1.774605 42 H 6.254825 5.900274 7.174742 7.596130 1.761851 41 42 41 H 0.000000 42 H 1.765395 0.000000 Interatomic angles: C1-C2-N3=121.53 C2-N3-C4=119.0977 N3-C4-C5=121.5499 C2-C1-C6=121.5854 C1-C6-C7=122.7587 C6-C7-Si8=116.0429 C7-Si8-C9=111.3448 C7-Si8-C10=110.0726 C9-Si8-C10=104.0643 C7-Si8-C11=110.7183 C9-Si8-C11=109.7128 C10-Si8-C11=110.7502 C6-C7-Si12=114.3813 Si8-C7-Si12=116.1655 C7-Si12-C13=113.8329 C7-Si12-C14=107.8073 C13-Si12-C14=106.2867 C7-Si12-C15=112.2115 C13-Si12-C15=104.4677 C14-Si12-C15=112.1469 C2-N3-C16=121.1782 C4-N3-C16=119.718 C2-C1-H17=117.1465 C6-C1-H17=121.2386 C1-C2-H18=121.4588 N3-C2-H18=117.011 N3-C4-H19=116.7429 C5-C4-H19=121.7071 C4-C5-H20=117.4277 C6-C7-H21=103.4262 Si8-C7-H21=100.1389 Si12-C7-H21=103.6177 Si8-C9-H22=108.2085 Si8-C9-H23=113.6119 H22-C9-H23=105.9722 Si8-C9-H24=113.4697 H22-C9-H24=106.6902 H23-C9-H24=108.3983 Si8-C10-H25=108.0105 Si8-C10-H26=112.9987 H25-C10-H26=106.9178 Si8-C10-H27=113.6111 H25-C10-H27=107.0565 H26-C10-H27=107.8808 Si8-C11-H28=109.8881 Si8-C11-H29=111.7454 H28-C11-H29=107.1717 Si8-C11-H30=112.7481 H28-C11-H30=107.3298 H29-C11-H30=107.7035 Si12-C13-H31=106.886 Si12-C13-H32=112.8458 H31-C13-H32=106.7878 Si12-C13-H33=114.3032 H31-C13-H33=107.2102 H32-C13-H33=108.3874 Si12-C14-H34=109.1261 Si12-C14-H35=110.4485 H34-C14-H35=106.9058 Si12-C14-H36=115.85 H34-C14-H36=106.9082 H35-C14-H36=107.1931 Si12-C15-H37=117.501 Si12-C15-H38=109.6753 H37-C15-H38=107.1192 Si12-C15-H39=108.2974 H37-C15-H39=107.1687 H38-C15-H39=106.5489 N3-C16-H40=108.9661 N3-C16-H41=109.0138 H40-C16-H41=110.6091 N3-C16-H42=108.8039 H40-C16-H42=109.5581 H41-C16-H42=109.8566 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.664967 -1.178277 -0.182217 2 6 0 -3.019780 -1.163248 -0.010980 3 7 0 -3.709516 -0.014432 0.021239 4 6 0 -3.051531 1.147421 -0.131485 5 6 0 -1.700383 1.184003 -0.308902 6 6 0 -0.931598 0.006712 -0.344424 7 6 0 0.595440 0.022817 -0.513650 8 14 0 1.502284 1.664153 0.036043 9 6 0 0.766326 3.187815 -0.836174 10 6 0 3.297592 1.632964 -0.534078 11 6 0 1.399089 1.888815 1.899335 12 14 0 1.480986 -1.657646 -0.029642 13 6 0 3.354074 -1.532888 0.051382 14 6 0 1.091799 -2.925399 -1.377374 15 6 0 0.973233 -2.264349 1.687692 16 6 0 -5.188437 -0.005264 0.243301 17 1 0 -1.191755 -2.128351 -0.219515 18 1 0 -3.577344 -2.067560 0.105247 19 1 0 -3.639435 2.040527 -0.105270 20 1 0 -1.248463 2.137210 -0.428212 21 1 0 0.731424 0.082601 -1.606963 22 1 0 1.575194 3.883123 -1.045360 23 1 0 0.050827 3.735576 -0.226622 24 1 0 0.298268 2.956665 -1.790737 25 1 0 3.650555 2.660342 -0.590168 26 1 0 3.421444 1.201250 -1.524587 27 1 0 3.958242 1.106839 0.142702 28 1 0 1.863773 2.830496 2.184978 29 1 0 1.923817 1.097715 2.430286 30 1 0 0.374719 1.909146 2.264418 31 1 0 3.730281 -2.537743 0.239612 32 1 0 3.699970 -0.910033 0.870489 33 1 0 3.817956 -1.182914 -0.863876 34 1 0 1.686462 -3.820832 -1.207065 35 1 0 1.373824 -2.539318 -2.355695 36 1 0 0.055055 -3.242618 -1.444051 37 1 0 -0.071334 -2.493970 1.847514 38 1 0 1.257285 -1.526250 2.436056 39 1 0 1.538985 -3.167520 1.912371 40 1 0 -5.658133 0.560394 -0.546426 41 1 0 -5.396943 0.439035 1.204652 42 1 0 -5.548985 -1.020622 0.223375 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5498329 0.3042895 0.2257614 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1415.5773101522 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65395063 A.U. after 11 cycles Convg = 0.7613D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000417863 0.004843063 -0.000473077 2 6 -0.000157496 -0.000287319 0.000076967 3 7 0.000054897 -0.000366560 0.000113987 4 6 -0.000027475 0.000154590 0.000028920 5 6 0.000021988 0.001534481 -0.000325550 6 6 0.000241869 -0.011739997 0.000723313 7 6 0.001659494 0.006630279 -0.000070782 8 14 0.000650732 0.000357151 -0.000318629 9 6 0.000104929 -0.000406696 0.000829065 10 6 -0.000344554 -0.000556943 -0.000216485 11 6 -0.000607906 -0.000058735 -0.000074037 12 14 0.001027920 -0.000168016 0.001599398 13 6 -0.000102149 -0.000179194 -0.000165434 14 6 -0.000788103 -0.000379194 -0.000080570 15 6 0.002889500 -0.000457494 -0.001994706 16 6 -0.000017283 0.000399330 -0.000035649 17 1 -0.000808916 -0.001736918 -0.000760817 18 1 0.000008130 -0.000049889 0.000017677 19 1 -0.000004609 -0.000170846 -0.000027467 20 1 0.000136152 -0.000044758 -0.000195752 21 1 -0.002534501 -0.000943871 -0.001042045 22 1 -0.000185689 0.000109107 -0.000208533 23 1 -0.000450702 -0.000153261 0.000349187 24 1 0.000388246 0.000368099 -0.000854197 25 1 0.000108227 -0.000144038 0.000092206 26 1 0.000236848 0.000056698 0.000198076 27 1 0.000442457 0.000477467 -0.000111843 28 1 -0.000080540 -0.000147233 0.000018227 29 1 -0.000114362 -0.000193865 0.000346437 30 1 -0.000187241 0.000196865 0.000271428 31 1 -0.000085073 0.000297659 0.000035914 32 1 -0.000787404 0.000494070 -0.000121836 33 1 0.000074415 0.000103187 -0.000035718 34 1 -0.000189090 0.000079871 0.000067412 35 1 -0.000050260 -0.000083453 -0.000131877 36 1 0.000020642 0.000125409 -0.000540995 37 1 -0.000058043 0.001909262 0.002624362 38 1 -0.000138296 -0.000334077 0.000210665 39 1 0.000115002 0.000496477 0.000180010 40 1 0.000002999 0.000005290 0.000023040 41 1 -0.000037559 -0.000005357 -0.000025369 42 1 -0.000009331 -0.000030643 0.000005077 ------------------------------------------------------------------- Cartesian Forces: Max 0.011739997 RMS 0.001433133 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000344( 1) 3 N 2 -0.000127( 2) 1 -0.001825( 42) 4 C 3 0.000379( 3) 2 -0.000912( 43) 1 0.006530( 82) 0 5 C 4 0.000531( 4) 3 0.000154( 44) 2 0.003270( 83) 0 6 C 1 0.000208( 5) 2 -0.001186( 45) 3 0.009333( 84) 0 7 C 6 -0.000956( 6) 1 -0.003983( 46) 2 0.006286( 85) 0 8 Si 7 -0.000130( 7) 6 -0.006301( 47) 1 0.006298( 86) 0 9 C 8 -0.000117( 8) 7 0.000423( 48) 6 -0.000371( 87) 0 10 C 8 0.000009( 9) 7 0.002029( 49) 6 0.001581( 88) 0 11 C 8 0.000230( 10) 7 -0.004748( 50) 6 -0.000755( 89) 0 12 Si 7 -0.002869( 11) 6 -0.011871( 51) 1 -0.001439( 90) 0 13 C 12 0.000097( 12) 7 0.003282( 52) 6 -0.003114( 91) 0 14 C 12 0.000370( 13) 7 0.004106( 53) 6 0.001285( 92) 0 15 C 12 -0.002017( 14) 7 -0.010616( 54) 6 0.004589( 93) 0 16 C 3 -0.000041( 15) 2 -0.000186( 55) 1 -0.000809( 94) 0 17 H 1 0.001029( 16) 2 0.000657( 56) 3 -0.003136( 95) 0 18 H 2 0.000002( 17) 1 0.000039( 57) 6 0.000086( 96) 0 19 H 4 -0.000020( 18) 3 0.000038( 58) 2 0.000308( 97) 0 20 H 5 0.000206( 19) 4 0.000239( 59) 3 0.000084( 98) 0 21 H 7 -0.000915( 20) 6 0.002609( 60) 1 -0.004967( 99) 0 22 H 9 0.000044( 21) 8 -0.000400( 61) 7 0.000436( 100) 0 23 H 9 0.000117( 22) 8 -0.000832( 62) 7 -0.000779( 101) 0 24 H 9 0.000008( 23) 8 0.000448( 63) 7 -0.001856( 102) 0 25 H 10 0.000078( 24) 8 -0.000304( 64) 7 0.000223( 103) 0 26 H 10 -0.000078( 25) 8 -0.000343( 65) 7 0.000481( 104) 0 27 H 10 -0.000489( 26) 8 0.000878( 66) 7 -0.000213( 105) 0 28 H 11 -0.000023( 27) 8 0.000328( 67) 7 -0.000097( 106) 0 29 H 11 0.000037( 28) 8 0.000511( 68) 7 -0.000626( 107) 0 30 H 11 0.000223( 29) 8 -0.000543( 69) 7 0.000316( 108) 0 31 H 13 0.000016( 30) 12 -0.000208( 70) 7 0.000580( 109) 0 32 H 13 -0.000800( 31) 12 0.000648( 71) 7 0.000705( 110) 0 33 H 13 0.000125( 32) 12 -0.000065( 72) 7 0.000052( 111) 0 34 H 14 0.000106( 33) 12 0.000335( 73) 7 0.000184( 112) 0 35 H 14 -0.000042( 34) 12 -0.000069( 74) 7 0.000299( 113) 0 36 H 14 -0.000488( 35) 12 0.000541( 75) 7 0.000063( 114) 0 37 H 15 0.002542( 36) 12 -0.004120( 76) 7 0.000167( 115) 0 38 H 15 0.000125( 37) 12 0.000813( 77) 7 0.000111( 116) 0 39 H 15 -0.000300( 38) 12 -0.000656( 78) 7 -0.000620( 117) 0 40 H 16 0.000014( 39) 3 0.000040( 79) 2 0.000002( 118) 0 41 H 16 -0.000017( 40) 3 -0.000042( 80) 2 -0.000071( 119) 0 42 H 16 0.000007( 41) 3 0.000008( 81) 2 0.000061( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.011871361 RMS 0.002451285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 9 out of a maximum of 130 on scan point 19 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 2 3 4 5 6 7 8 9 Trust test= 9.27D-01 RLast= 1.13D-01 DXMaxT set to 1.41D-01 Maximum step size ( 0.141) exceeded in linear search. -- Step size scaled by 0.627 Quartic linear search produced a step of 1.25322. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.58075 -0.00034 0.00054 0.00000 0.00054 2.58129 r2 2.53290 -0.00013 -0.00033 0.00000 -0.00033 2.53258 r3 2.53968 0.00038 0.00047 0.00000 0.00047 2.54015 r4 2.57615 0.00053 -0.00029 0.00000 -0.00029 2.57585 r5 2.65124 0.00021 -0.00053 0.00000 -0.00053 2.65071 r6 2.90351 -0.00096 0.00113 0.00000 0.00113 2.90464 r7 3.69272 -0.00013 0.00357 0.00000 0.00357 3.69628 r8 3.59741 -0.00012 -0.00028 0.00000 -0.00028 3.59713 r9 3.56009 0.00001 0.00041 0.00000 0.00041 3.56050 r10 3.55197 0.00023 0.00041 0.00000 0.00041 3.55237 r11 3.70425 -0.00287 -0.00187 0.00000 -0.00187 3.70238 r12 3.55077 0.00010 -0.00034 0.00000 -0.00034 3.55043 r13 3.57305 0.00037 0.00203 0.00000 0.00203 3.57508 r14 3.57310 -0.00202 -0.00152 0.00000 -0.00152 3.57158 r15 2.82614 -0.00004 -0.00007 0.00000 -0.00007 2.82607 r16 2.00699 0.00103 -0.00055 0.00000 -0.00055 2.00645 r17 2.01959 0.00000 0.00002 0.00000 0.00002 2.01961 r18 2.02117 -0.00002 0.00000 0.00000 0.00000 2.02117 r19 2.00620 0.00021 0.00028 0.00000 0.00028 2.00648 r20 2.08504 -0.00091 -0.00200 0.00000 -0.00200 2.08304 r21 2.05405 0.00004 0.00020 0.00000 0.00020 2.05426 r22 2.05584 0.00012 -0.00061 0.00000 -0.00061 2.05523 r23 2.05598 0.00001 0.00027 0.00000 0.00027 2.05625 r24 2.05558 0.00008 0.00008 0.00000 0.00008 2.05566 r25 2.05522 -0.00008 -0.00023 0.00000 -0.00023 2.05499 r26 2.04518 -0.00049 -0.00044 0.00000 -0.00044 2.04475 r27 2.05649 -0.00002 -0.00010 0.00000 -0.00010 2.05640 r28 2.05545 0.00004 -0.00011 0.00000 -0.00011 2.05534 r29 2.05540 0.00022 0.00001 0.00000 0.00001 2.05541 r30 2.05858 0.00002 0.00014 0.00000 0.00014 2.05873 r31 2.05149 -0.00080 -0.00096 0.00000 -0.00096 2.05053 r32 2.04873 0.00013 0.00037 0.00000 0.00037 2.04911 r33 2.05662 0.00011 0.00008 0.00000 0.00008 2.05670 r34 2.05773 -0.00004 0.00003 0.00000 0.00003 2.05776 r35 2.05269 -0.00049 -0.00083 0.00000 -0.00083 2.05186 r36 2.04352 0.00254 0.00275 0.00000 0.00275 2.04627 r37 2.05757 0.00013 -0.00141 0.00000 -0.00141 2.05616 r38 2.05822 -0.00030 -0.00050 0.00000 -0.00050 2.05772 r39 2.03903 0.00001 -0.00007 0.00000 -0.00007 2.03895 r40 2.03974 -0.00002 0.00012 0.00000 0.00012 2.03986 r41 2.03648 0.00001 -0.00004 0.00000 -0.00004 2.03643 a1 2.12110 -0.00182 0.00045 0.00000 0.00045 2.12155 a2 2.07865 -0.00091 -0.00008 0.00000 -0.00008 2.07856 a3 2.12145 0.00015 -0.00019 0.00000 -0.00019 2.12126 a4 2.12206 -0.00119 -0.00048 0.00000 -0.00048 2.12158 a5 2.14254 -0.00398 0.00403 0.00000 0.00403 2.14657 a6 2.02533 -0.00630 -0.01148 0.00000 -0.01148 2.01385 a7 1.94333 0.00042 0.00146 0.00000 0.00146 1.94479 a8 1.92113 0.00203 0.00362 0.00000 0.00362 1.92474 a9 1.93240 -0.00475 -0.00318 0.00000 -0.00318 1.92921 a10 1.99633 -0.01187 -0.00411 0.00000 -0.00411 1.99222 a11 1.98676 0.00328 0.00399 0.00000 0.00399 1.99074 a12 1.88159 0.00411 0.00645 0.00000 0.00645 1.88804 a13 1.95846 -0.01062 -0.00265 0.00000 -0.00265 1.95581 a14 2.11496 -0.00019 0.00016 0.00000 0.00016 2.11512 a15 2.04459 0.00066 -0.00080 0.00000 -0.00080 2.04379 a16 2.11986 0.00004 -0.00037 0.00000 -0.00037 2.11949 a17 2.03755 0.00004 -0.00007 0.00000 -0.00007 2.03748 a18 2.04950 0.00024 0.00031 0.00000 0.00031 2.04981 a19 1.80513 0.00261 0.00842 0.00000 0.00842 1.81355 a20 1.88860 -0.00040 -0.00345 0.00000 -0.00345 1.88515 a21 1.98290 -0.00083 0.00309 0.00000 0.00309 1.98599 a22 1.98042 0.00045 -0.00031 0.00000 -0.00031 1.98011 a23 1.88514 -0.00030 -0.00169 0.00000 -0.00169 1.88345 a24 1.97220 -0.00034 0.00028 0.00000 0.00028 1.97248 a25 1.98289 0.00088 0.00193 0.00000 0.00193 1.98482 a26 1.91791 0.00033 0.00054 0.00000 0.00054 1.91845 a27 1.95033 0.00051 0.00007 0.00000 0.00007 1.95040 a28 1.96783 -0.00054 -0.00043 0.00000 -0.00043 1.96739 a29 1.86551 -0.00021 -0.00284 0.00000 -0.00284 1.86267 a30 1.96953 0.00065 0.00224 0.00000 0.00224 1.97177 a31 1.99497 -0.00007 0.00070 0.00000 0.00070 1.99567 a32 1.90461 0.00033 -0.00199 0.00000 -0.00199 1.90262 a33 1.92769 -0.00007 0.00010 0.00000 0.00010 1.92779 a34 2.02196 0.00054 0.00368 0.00000 0.00368 2.02565 a35 2.05078 -0.00412 -0.00793 0.00000 -0.00793 2.04285 a36 1.91419 0.00081 0.00759 0.00000 0.00759 1.92178 a37 1.89015 -0.00066 -0.00123 0.00000 -0.00123 1.88892 a38 1.90182 0.00004 0.00031 0.00000 0.00031 1.90213 a39 1.90265 -0.00004 -0.00002 0.00000 -0.00002 1.90263 a40 1.89899 0.00001 -0.00027 0.00000 -0.00027 1.89872 d1 0.01118 0.00653 -0.00268 0.00000 -0.00268 0.00851 d2 -0.00789 0.00327 0.00247 0.00000 0.00247 -0.00543 d3 -0.01000 0.00933 0.00239 0.00000 0.00239 -0.00761 d4 3.12189 0.00629 0.01123 0.00000 0.01123 3.13312 d6 5.33084 -0.00037 -0.01196 0.00000 -0.01196 5.31888 d7 3.32597 0.00158 -0.01169 0.00000 -0.01169 3.31427 d8 1.18296 -0.00075 -0.01118 0.00000 -0.01118 1.17178 d10 3.32029 -0.00311 -0.02325 0.00000 -0.02325 3.29704 d11 1.26709 0.00129 -0.01613 0.00000 -0.01613 1.25097 d12 5.38649 0.00459 -0.01822 0.00000 -0.01822 5.36827 d13 3.16854 -0.00081 0.00058 0.00000 0.00058 3.16912 d14 3.16570 -0.00314 -0.00445 0.00000 -0.00445 3.16125 d15 3.13367 0.00009 0.00084 0.00000 0.00084 3.13451 d16 3.13548 0.00031 0.00246 0.00000 0.00246 3.13794 d17 3.13590 0.00008 0.00180 0.00000 0.00180 3.13770 d18 7.97545 -0.00497 0.02269 0.00000 0.02269 7.99814 d19 3.77188 0.00044 -0.01817 0.00000 -0.01817 3.75371 d20 1.72315 -0.00078 -0.02050 0.00000 -0.02050 1.70265 d21 5.83472 -0.00186 -0.02448 0.00000 -0.02448 5.81024 d22 2.74318 0.00022 -0.00888 0.00000 -0.00888 2.73430 d23 0.68263 0.00048 -0.00765 0.00000 -0.00765 0.67498 d24 4.81318 -0.00021 -0.00973 0.00000 -0.00973 4.80345 d25 3.19118 -0.00010 0.00134 0.00000 0.00134 3.19252 d26 1.11710 -0.00063 0.00113 0.00000 0.00113 1.11823 d27 5.28000 0.00032 0.00166 0.00000 0.00166 5.28166 d28 3.22699 0.00058 0.03975 0.00000 0.03975 3.26674 d29 1.18335 0.00070 0.04063 0.00000 0.04063 1.22398 d30 5.29430 0.00005 0.03785 0.00000 0.03785 5.33215 d31 3.00082 0.00018 -0.02519 0.00000 -0.02519 2.97563 d32 0.95451 0.00030 -0.02339 0.00000 -0.02339 0.93113 d33 5.10689 0.00006 -0.02608 0.00000 -0.02608 5.08081 d34 1.07258 0.00017 -0.01498 0.00000 -0.01498 1.05760 d35 -1.06697 0.00011 -0.01432 0.00000 -0.01432 -1.08129 d36 3.19334 -0.00062 -0.02171 0.00000 -0.02171 3.17162 d37 -2.21741 0.00000 -0.04902 0.00000 -0.04902 -2.26643 d38 1.95735 -0.00007 -0.04919 0.00000 -0.04919 1.90816 d39 -0.13342 0.00006 -0.04983 0.00000 -0.04983 -0.18325 d5 9.86995 0.00630 0.03271 0.00000 0.03271 9.90267 d9 6.02139 -0.00144 0.00000 0.00000 0.00000 6.02139 Item Value Threshold Converged? Maximum Force 0.011871 0.002500 NO RMS Force 0.002458 0.001667 NO Maximum Displacement 0.049830 0.010000 NO RMS Displacement 0.012964 0.006667 NO Predicted change in Energy=-4.171445D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.365961( 1) 3 3 N 2 1.340182( 2) 1 121.556( 42) 4 4 C 3 1.344188( 3) 2 119.093( 43) 1 0.487( 82) 0 5 5 C 4 1.363081( 4) 3 121.539( 44) 2 -0.311( 83) 0 6 6 C 1 1.402695( 5) 2 121.558( 45) 3 -0.436( 84) 0 7 7 C 6 1.537069( 6) 1 122.990( 46) 2 179.515( 85) 0 8 8 Si 7 1.955989( 7) 6 115.385( 47) 1 567.381( 86) 0 9 9 C 8 1.903518( 8) 7 111.428( 48) 6 304.749( 87) 0 10 10 C 8 1.884133( 9) 7 110.280( 49) 6 189.894( 88) 0 11 11 C 8 1.879836( 10) 7 110.536( 50) 6 67.138( 89) 0 12 12 Si 7 1.959215( 11) 6 114.146( 51) 1 345.000( 90) 0 13 13 C 12 1.878805( 12) 7 114.061( 52) 6 188.906( 91) 0 14 14 C 12 1.891851( 13) 7 108.177( 53) 6 71.675( 92) 0 15 15 C 12 1.889998( 14) 7 112.059( 54) 6 307.579( 93) 0 16 16 C 3 1.495490( 15) 2 121.187( 55) 1 181.577( 94) 0 17 17 H 1 1.061766( 16) 2 117.101( 56) 3 181.126( 95) 0 18 18 H 2 1.068732( 17) 1 121.438( 57) 6 179.594( 96) 0 19 19 H 4 1.069557( 18) 3 116.739( 58) 2 179.791( 97) 0 20 20 H 5 1.061785( 19) 4 117.445( 59) 3 179.777( 98) 0 21 21 H 7 1.102297( 20) 6 103.909( 60) 1 458.260( 99) 0 22 22 H 9 1.087066( 21) 8 108.011( 61) 7 215.072(100) 0 23 23 H 9 1.087583( 22) 8 113.789( 62) 7 97.555(101) 0 24 24 H 9 1.088123( 23) 8 113.452( 63) 7 332.902(102) 0 25 25 H 10 1.087809( 24) 8 107.914( 64) 7 156.664(103) 0 26 26 H 10 1.087456( 25) 8 113.015( 65) 7 38.674(104) 0 27 27 H 10 1.082033( 26) 8 113.722( 66) 7 275.218(105) 0 28 28 H 11 1.088198( 27) 8 109.919( 67) 7 182.918(106) 0 29 29 H 11 1.087639( 28) 8 111.749( 68) 7 64.070(107) 0 30 30 H 11 1.087679( 29) 8 112.723( 69) 7 302.617(108) 0 31 31 H 13 1.089430( 30) 12 106.723( 70) 7 187.171(109) 0 32 32 H 13 1.085093( 31) 12 112.974( 71) 7 70.129(110) 0 33 33 H 13 1.084340( 32) 12 114.343( 72) 7 305.509(111) 0 34 34 H 14 1.088357( 33) 12 109.012( 73) 7 170.491(112) 0 35 35 H 14 1.088919( 34) 12 110.454( 74) 7 53.350(113) 0 36 36 H 14 1.085798( 35) 12 116.061( 75) 7 291.109(114) 0 37 37 H 15 1.082838( 36) 12 117.047( 76) 7 60.596(115) 0 38 38 H 15 1.088071( 37) 12 110.110( 77) 7 -61.954(116) 0 39 39 H 15 1.088899( 38) 12 108.227( 78) 7 181.721(117) 0 40 40 H 16 1.078968( 39) 3 108.984( 79) 2 -129.857(118) 0 41 41 H 16 1.079449( 40) 3 109.013( 80) 2 109.330(119) 0 42 42 H 16 1.077635( 41) 3 108.788( 81) 2 -10.500(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.365961 3 7 0 1.142010 0.000000 2.067318 4 6 0 2.313624 0.009991 1.408483 5 6 0 2.365672 0.013791 0.046401 6 6 0 1.195219 0.009095 -0.734113 7 6 0 1.233732 -0.001534 -2.270662 8 14 0 2.833080 -0.800793 -3.063858 9 6 0 4.419325 0.027800 -2.415288 10 6 0 2.876185 -0.472053 -4.918590 11 6 0 2.890301 -2.646963 -2.714337 12 14 0 -0.466826 -0.490848 -3.111613 13 6 0 -0.353887 -0.760937 -4.967469 14 6 0 -1.675787 0.945363 -2.877491 15 6 0 -1.152629 -2.115999 -2.432902 16 6 0 1.132647 -0.035208 3.562364 17 1 0 -0.945009 0.018580 -0.483695 18 1 0 -0.911851 -0.000478 1.923379 19 1 0 3.201248 0.013105 2.005195 20 1 0 3.325896 0.025430 -0.406615 21 1 0 1.381271 1.057286 -2.539345 22 1 0 5.142103 0.051584 -3.226917 23 1 0 4.896563 -0.514421 -1.602223 24 1 0 4.272034 1.059374 -2.101963 25 1 0 3.911027 -0.541182 -5.246691 26 1 0 2.526737 0.523423 -5.182169 27 1 0 2.310924 -1.187820 -5.500787 28 1 0 3.808473 -3.071878 -3.115067 29 1 0 2.061810 -3.171995 -3.184341 30 1 0 2.865018 -2.874238 -1.650969 31 1 0 -1.373242 -0.896728 -5.327101 32 1 0 0.193831 -1.659483 -5.232134 33 1 0 0.070920 0.072763 -5.515444 34 1 0 -2.563787 0.763088 -3.479781 35 1 0 -1.236247 1.875001 -3.235712 36 1 0 -2.015883 1.121821 -1.861540 37 1 0 -1.373365 -2.153022 -1.373448 38 1 0 -0.462728 -2.930434 -2.644163 39 1 0 -2.077021 -2.342884 -2.961791 40 1 0 1.772957 0.748770 3.935932 41 1 0 1.482080 -1.001341 3.893566 42 1 0 0.124789 0.128167 3.907080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365961 0.000000 3 N 2.361777 1.340182 0.000000 4 C 2.708649 2.314036 1.344188 0.000000 5 C 2.366167 2.708844 2.362550 1.363081 0.000000 6 C 1.402695 2.416390 2.801950 2.416929 1.406835 7 C 2.584183 3.840199 4.338950 3.834372 2.578819 8 Si 4.249099 5.318920 5.461680 4.574827 3.248958 9 C 5.036350 5.816275 5.552956 4.365263 3.205870 10 C 5.717324 6.927543 7.213397 6.370298 5.014758 11 C 4.767377 5.657658 5.738219 4.938584 3.869952 12 Si 3.184492 4.528524 5.445237 5.330385 4.272091 13 C 5.037858 6.388787 7.232217 6.954331 5.756310 14 C 3.461492 4.659276 5.769300 5.929578 5.074481 15 C 3.424182 4.498596 5.476751 5.593835 4.802228 16 C 3.738257 2.471500 1.495490 2.456818 3.726225 17 H 1.061766 2.077165 3.296006 3.768169 3.352854 18 H 2.128582 1.068732 2.058899 3.266331 3.776958 19 H 3.777429 3.264473 2.060217 1.069557 2.129569 20 H 3.350756 3.768853 3.300052 2.078344 1.061785 21 H 3.077993 4.275182 4.732488 4.189446 2.957028 22 H 6.070986 6.894810 6.635685 5.430373 4.292389 23 H 5.177652 5.749007 5.275114 4.001367 3.066330 24 H 4.877580 5.603485 5.319983 4.154492 3.056620 25 H 6.566336 7.701699 7.839327 6.866355 5.541925 26 H 5.789062 7.038208 7.399087 6.614055 5.255817 27 H 6.083579 7.341901 7.749418 7.012329 5.676104 28 H 5.800391 6.634795 6.588138 5.674063 4.647354 29 H 4.944961 5.917589 6.203829 5.593074 4.547445 30 H 4.381241 5.056821 5.005562 4.240643 3.386904 31 H 5.573860 6.891080 7.861809 7.731960 6.609315 32 H 5.492421 6.806344 7.545524 7.167877 5.948082 33 H 5.516380 6.882156 7.658382 7.278354 6.016934 34 H 4.389098 5.535026 6.714576 6.946324 6.106961 35 H 3.938752 5.120481 6.106870 6.135829 5.216339 36 H 2.964389 3.967245 5.163981 5.538398 4.905711 37 H 2.899654 3.745130 4.775090 5.100162 4.548786 38 H 3.974061 4.988252 5.775870 5.725222 4.889524 39 H 4.309910 5.341588 6.414297 6.626694 5.860090 40 H 4.381277 3.210729 2.109613 2.688143 4.002493 41 H 4.284752 3.096455 2.110335 2.808896 4.075771 42 H 3.911173 2.547408 2.106156 3.323846 4.465365 6 7 8 9 10 6 C 0.000000 7 C 1.537069 0.000000 8 Si 2.960781 1.955989 0.000000 9 C 3.636146 3.189009 1.903518 0.000000 10 C 4.535085 3.151279 1.884133 2.982894 0.000000 11 C 3.721457 3.152676 1.879836 3.095433 3.096637 12 Si 2.943611 1.959215 3.314774 4.962694 3.800163 13 C 4.573181 3.220248 3.712423 5.469852 3.243332 14 C 3.703153 3.119319 4.838768 6.181095 5.186097 15 C 3.593648 3.192492 4.244261 5.970164 5.011242 16 C 4.297161 5.833999 6.883634 6.821917 8.669333 17 H 2.154849 2.817901 4.647857 5.701510 5.874567 18 H 3.391475 4.710999 6.287890 6.873593 7.834803 19 H 3.395288 4.706835 5.147163 4.585260 6.948370 20 H 2.155761 2.802240 2.826032 2.286999 4.561540 21 H 2.095754 1.102297 2.415642 3.210141 3.199133 22 H 4.668380 4.024004 2.466722 1.087066 2.875820 23 H 3.837660 3.758484 2.544867 1.087583 3.883557 24 H 3.527164 3.222617 2.540876 1.088123 3.496720 25 H 5.295449 4.039291 2.448290 2.932396 1.087809 26 H 4.671475 3.228670 2.516870 3.388681 1.087456 27 H 5.039701 3.605734 2.522114 3.929808 1.082033 28 H 4.689395 4.095036 2.472213 3.235867 3.298627 29 H 4.107789 3.401815 2.496392 4.048211 3.310666 30 H 3.455787 3.361181 2.509272 3.379627 4.055608 31 H 5.339761 4.115762 4.777512 6.548835 4.290088 32 H 4.900932 3.549719 3.521989 5.351294 2.950139 33 H 4.912152 3.447646 3.795116 5.340563 2.919344 34 H 4.715647 4.058049 5.634261 7.101946 5.760993 35 H 3.956214 3.248615 4.873278 6.005892 5.025220 36 H 3.580563 3.462558 5.352987 6.550987 5.984841 37 H 3.417766 3.497263 4.730771 6.276677 5.783801 38 H 3.877875 3.405281 3.946374 5.712966 4.729164 39 H 4.604553 4.113474 5.147578 6.936954 5.644760 40 H 4.763425 6.274992 7.247211 6.918168 9.006113 41 H 4.745385 6.249720 7.090217 7.034784 8.937436 42 H 4.764522 6.277824 7.536033 7.643655 9.264065 11 12 13 14 15 11 C 0.000000 12 Si 4.009609 0.000000 13 C 4.377037 1.878805 0.000000 14 C 5.812107 1.891851 3.004479 0.000000 15 C 4.087348 1.889998 2.982987 3.137402 0.000000 16 C 7.021937 6.878073 8.688759 7.093698 6.745028 17 H 5.175953 2.719215 4.589260 2.668936 2.898093 18 H 6.555049 5.078352 6.955100 4.952430 4.848772 19 H 5.426476 6.315890 7.864870 6.963849 6.571609 20 H 3.557670 4.687035 5.912747 5.654055 5.361786 21 H 4.003656 2.477836 3.494638 3.077738 4.062231 22 H 3.551831 5.636276 5.821994 6.885097 6.704665 23 H 3.132032 5.571782 6.241224 6.852231 6.312512 24 H 4.002639 5.087177 5.737926 5.999251 6.294401 25 H 3.448044 4.871005 4.279690 6.247833 6.003172 26 H 4.034070 3.778540 3.161276 4.811526 5.297429 27 H 3.198293 3.729586 2.750976 5.227429 4.719071 28 H 1.088198 4.993987 5.108530 6.802335 5.098194 29 H 1.087639 3.686169 3.850758 5.569239 3.465892 30 H 1.087679 4.349162 5.081984 6.059093 4.162671 31 H 5.297891 2.427903 1.089430 3.079842 3.148281 32 H 3.819079 2.509739 1.085093 3.978070 3.139596 33 H 4.815810 2.526902 1.084340 3.281953 3.973641 34 H 6.477764 2.470859 3.069125 1.088357 3.372901 35 H 6.143972 2.490914 3.275014 1.088919 4.071803 36 H 6.245130 2.561828 3.994222 1.085798 3.399286 37 H 4.496755 2.570186 3.986756 3.457397 1.082838 38 H 3.365722 2.483970 3.180616 4.067894 1.088071 39 H 4.982769 2.458702 3.081314 3.313709 1.088899 40 H 7.550201 7.498077 9.277566 7.639058 7.571526 41 H 6.953816 7.289127 9.052432 7.720686 6.943224 42 H 7.693671 7.070731 8.931812 7.066844 6.845689 16 17 18 19 20 16 C 0.000000 17 H 4.548641 0.000000 18 H 2.620582 2.407378 0.000000 19 H 2.589637 4.835913 4.113936 0.000000 20 H 4.535065 4.271606 4.836119 2.415060 0.000000 21 H 6.203726 3.273559 5.127688 5.005545 3.065099 22 H 7.885278 6.676772 7.948498 5.580627 3.354608 23 H 6.408563 5.971529 6.814080 4.020677 2.046440 24 H 6.567987 5.560537 6.648258 4.371499 2.199641 25 H 9.250668 6.824994 8.658084 7.307590 4.908132 26 H 8.872565 5.863748 7.911206 7.236960 4.867501 27 H 9.211816 6.101451 8.180116 7.653409 5.334110 28 H 7.808296 6.250651 7.556513 6.008571 4.142693 29 H 7.498053 5.149196 6.707457 6.194713 4.420091 30 H 6.183854 4.924147 5.941313 4.670904 3.188871 31 H 9.276005 4.947702 7.320219 8.690013 6.866109 32 H 8.992377 5.163384 7.428069 8.013804 5.994531 33 H 9.140324 5.133571 7.503819 8.146320 6.057826 34 H 7.993291 3.485866 5.701409 7.992688 6.684075 35 H 7.448113 3.332374 5.498989 7.115134 5.677839 36 H 6.377358 2.064551 4.099276 6.587819 5.643890 37 H 5.926843 2.385583 3.964279 6.085592 5.269106 38 H 7.031965 3.687398 5.445071 6.611027 5.300701 39 H 7.628364 3.605402 5.541604 7.621139 6.428791 40 H 1.078968 5.239619 3.438013 2.511764 4.668249 41 H 1.079449 5.107975 3.257954 2.747833 4.790143 42 H 1.077635 4.520551 2.241928 3.618702 5.372672 21 22 23 24 25 21 H 0.000000 22 H 3.953233 0.000000 23 H 3.963047 1.737895 0.000000 24 H 2.923665 1.743038 1.765392 0.000000 25 H 4.035404 2.438525 3.775466 3.547029 0.000000 26 H 2.929440 3.299361 4.416923 3.580639 1.747514 27 H 3.830782 3.836949 4.726288 4.521928 1.744430 28 H 4.824185 3.398101 3.164367 4.278844 3.310402 29 H 4.331971 4.458865 4.195429 4.895009 3.820219 30 H 4.295067 4.028543 3.114207 4.201951 4.412085 31 H 4.379166 6.910845 7.302830 6.789476 5.296827 32 H 4.005242 5.606607 6.050051 5.815659 3.881798 33 H 3.397568 5.563695 6.240587 5.502237 3.898151 34 H 4.066258 7.742798 7.798338 6.979585 6.837127 35 H 2.829308 6.633873 6.781518 5.682587 6.031286 36 H 3.464714 7.365217 7.108197 6.292822 7.025175 37 H 4.387872 7.123690 6.484547 6.536111 6.747210 38 H 4.394682 6.375434 5.970324 6.215345 5.622403 39 H 4.868203 7.610487 7.336388 7.254320 6.657599 40 H 6.494445 7.946295 6.482571 6.542020 9.516085 41 H 6.755032 8.075004 6.488412 6.926525 9.468676 42 H 6.633130 8.721996 7.316773 7.360392 9.928502 26 27 28 29 30 26 H 0.000000 27 H 1.753980 0.000000 28 H 4.340731 3.388803 0.000000 29 H 4.226534 3.060218 1.750901 0.000000 30 H 4.912016 4.239354 1.752926 1.756425 0.000000 31 H 4.153031 3.699726 6.039415 4.644119 5.948725 32 H 3.195313 2.185571 4.420686 3.157609 4.629861 33 H 2.518968 2.570389 5.442415 4.463871 5.605887 34 H 5.372988 5.626127 7.446185 6.080157 6.785765 35 H 4.446966 5.205176 7.066496 6.029261 6.472021 36 H 5.658626 6.107357 7.285710 6.067474 6.311579 37 H 6.072932 5.616095 5.543372 4.014731 4.308255 38 H 5.225658 4.346280 4.299408 2.592959 3.473253 39 H 5.860067 5.199494 5.932450 4.226923 5.140461 40 H 9.151979 9.648390 8.273889 8.133518 6.747758 41 H 9.262029 9.432689 7.669431 7.425941 6.013496 42 H 9.409571 9.747767 8.551044 8.058000 6.885870 31 32 33 34 35 31 H 0.000000 32 H 1.745431 0.000000 33 H 1.749569 1.759560 0.000000 34 H 2.754084 4.067438 3.400317 0.000000 35 H 3.474933 4.303883 3.186523 1.748795 0.000000 36 H 4.061729 4.896876 4.336622 1.745735 1.750274 37 H 4.148451 4.193941 4.918965 3.789121 4.439798 38 H 3.487571 2.957022 4.189061 4.330682 4.903109 39 H 2.860308 3.283027 4.119484 3.186270 4.309581 40 H 9.920181 9.609722 9.627171 8.590712 7.858510 41 H 9.653212 9.239651 9.574683 8.593514 8.154094 42 H 9.410877 9.312664 9.422841 7.886525 7.478190 36 37 38 39 40 36 H 0.000000 37 H 3.372783 0.000000 38 H 4.409713 1.745951 0.000000 39 H 3.635722 1.747573 1.747010 0.000000 40 H 6.935789 6.819769 7.863363 8.482879 0.000000 41 H 7.061502 6.100932 7.088412 7.839825 1.774624 42 H 6.232721 5.944095 7.253896 7.624661 1.761374 41 42 41 H 0.000000 42 H 1.765844 0.000000 Interatomic angles: C1-C2-N3=121.5558 C2-N3-C4=119.0929 N3-C4-C5=121.539 C2-C1-C6=121.5578 C1-C6-C7=122.9896 C6-C7-Si8=115.385 C7-Si8-C9=111.4285 C7-Si8-C10=110.2798 C9-Si8-C10=103.9096 C7-Si8-C11=110.5359 C9-Si8-C11=109.8028 C10-Si8-C11=110.713 C6-C7-Si12=114.1459 Si8-C7-Si12=115.6965 C7-Si12-C13=114.0612 C7-Si12-C14=108.1769 C13-Si12-C14=105.6517 C7-Si12-C15=112.0594 C13-Si12-C15=104.6504 C14-Si12-C15=112.1143 C2-N3-C16=121.1874 C4-N3-C16=119.7108 C2-C1-H17=117.1008 C6-C1-H17=121.3225 C1-C2-H18=121.4376 N3-C2-H18=117.0065 N3-C4-H19=116.7388 C5-C4-H19=121.7221 C4-C5-H20=117.4455 C6-C7-H21=103.9088 Si8-C7-H21=100.6155 Si12-C7-H21=104.5634 Si8-C9-H22=108.011 Si8-C9-H23=113.7889 H22-C9-H23=106.1002 Si8-C9-H24=113.4522 H22-C9-H24=106.514 H23-C9-H24=108.4681 Si8-C10-H25=107.9138 Si8-C10-H26=113.0147 H25-C10-H26=106.9037 Si8-C10-H27=113.7216 H25-C10-H27=107.0164 H26-C10-H27=107.8943 Si8-C11-H28=109.9193 Si8-C11-H29=111.7494 H28-C11-H29=107.163 Si8-C11-H30=112.7232 H28-C11-H30=107.34 H29-C11-H30=107.6919 Si12-C13-H31=106.7233 Si12-C13-H32=112.9741 H31-C13-H32=106.7721 Si12-C13-H33=114.3433 H31-C13-H33=107.1922 H32-C13-H33=108.401 Si12-C14-H34=109.0122 Si12-C14-H35=110.454 H34-C14-H35=106.8741 Si12-C14-H36=116.0609 H34-C14-H36=106.8251 H35-C14-H36=107.1873 Si12-C15-H37=117.0469 Si12-C15-H38=110.1101 H37-C15-H38=107.0753 Si12-C15-H39=108.227 H37-C15-H39=107.1602 H38-C15-H39=106.7383 N3-C16-H40=108.9839 N3-C16-H41=109.0128 H40-C16-H41=110.6088 N3-C16-H42=108.7884 H40-C16-H42=109.5186 H41-C16-H42=109.8949 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.655579 -1.186773 -0.160569 2 6 0 -3.010467 -1.173908 0.012528 3 7 0 -3.705856 -0.028272 0.018959 4 6 0 -3.053342 1.133364 -0.158997 5 6 0 -1.702772 1.172176 -0.339121 6 6 0 -0.928278 -0.002238 -0.348883 7 6 0 0.597176 0.022463 -0.535863 8 14 0 1.485900 1.667377 0.038871 9 6 0 0.737690 3.196282 -0.813193 10 6 0 3.283834 1.669370 -0.524502 11 6 0 1.373823 1.859885 1.905462 12 14 0 1.493067 -1.646553 -0.035578 13 6 0 3.368228 -1.532056 -0.011708 14 6 0 1.078043 -2.952955 -1.339484 15 6 0 1.026199 -2.207850 1.707715 16 6 0 -5.184311 -0.021011 0.243922 17 1 0 -1.178400 -2.135202 -0.172021 18 1 0 -3.563531 -2.078096 0.149469 19 1 0 -3.645393 2.024069 -0.150543 20 1 0 -1.254670 2.124794 -0.477365 21 1 0 0.729172 0.091299 -1.628062 22 1 0 1.539895 3.907827 -0.991754 23 1 0 0.000234 3.718744 -0.208189 24 1 0 0.295784 2.978488 -1.783397 25 1 0 3.618315 2.703370 -0.572400 26 1 0 3.418693 1.247097 -1.517507 27 1 0 3.952125 1.151333 0.150643 28 1 0 1.825525 2.802301 2.208764 29 1 0 1.906527 1.066709 2.425132 30 1 0 0.347948 1.860950 2.266884 31 1 0 3.741947 -2.542418 0.150650 32 1 0 3.745062 -0.923944 0.804149 33 1 0 3.805926 -1.173193 -0.936604 34 1 0 1.698393 -3.831264 -1.171372 35 1 0 1.315338 -2.584478 -2.336309 36 1 0 0.047821 -3.295226 -1.360759 37 1 0 -0.020016 -2.415382 1.894535 38 1 0 1.339409 -1.463444 2.436864 39 1 0 1.579403 -3.118571 1.931888 40 1 0 -5.654313 0.565032 -0.530560 41 1 0 -5.389974 0.399783 1.216468 42 1 0 -5.547242 -1.034685 0.198739 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5507598 0.3048652 0.2261710 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1416.3342362274 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65436475 A.U. after 11 cycles Convg = 0.9003D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000243576 0.003334481 -0.000309979 2 6 -0.000189186 -0.000151765 0.000112698 3 7 0.000391935 -0.000332757 0.000003494 4 6 -0.000144503 0.000105008 0.000111222 5 6 -0.000098175 0.001079900 -0.000144702 6 6 0.000740214 -0.008732684 0.000599555 7 6 0.001860736 0.003301943 0.000236026 8 14 0.000413731 0.000582221 -0.000734250 9 6 0.000242589 -0.000160155 0.000256442 10 6 -0.000364133 -0.000241059 0.000003619 11 6 -0.000509285 0.000013986 0.000017640 12 14 0.000794134 0.000794922 0.000728572 13 6 0.000279200 -0.000060939 -0.000293017 14 6 -0.000677957 -0.000315288 0.000161357 15 6 0.002142730 0.000250763 -0.000373910 16 6 -0.000227009 0.000261442 -0.000022405 17 1 -0.000889278 -0.001308677 -0.000925286 18 1 -0.000009118 -0.000044790 0.000042394 19 1 -0.000020242 -0.000069267 -0.000050054 20 1 -0.000384998 0.000408156 0.000175837 21 1 -0.002792374 -0.000816984 -0.000766846 22 1 0.000001853 -0.000140684 -0.000012638 23 1 -0.000227129 -0.000215013 0.000160531 24 1 0.000265839 0.000239867 -0.000728165 25 1 0.000021609 -0.000181961 -0.000021839 26 1 0.000160855 0.000061016 0.000172204 27 1 -0.000179925 0.000152788 -0.000159043 28 1 -0.000046308 -0.000092000 0.000024778 29 1 0.000016300 -0.000111021 0.000327966 30 1 -0.000147704 0.000170632 0.000263127 31 1 0.000033613 0.000245552 -0.000055204 32 1 -0.000272120 0.000358639 -0.000192467 33 1 0.000159998 0.000141600 -0.000066179 34 1 -0.000098412 -0.000005947 0.000064535 35 1 0.000014067 -0.000104292 -0.000159426 36 1 0.000002685 0.000164741 -0.000259883 37 1 0.000039200 0.001551438 0.001830791 38 1 -0.000054960 -0.000310684 -0.000085399 39 1 0.000054896 0.000178233 0.000072225 40 1 -0.000012361 -0.000021959 -0.000059465 41 1 0.000008387 0.000022758 -0.000008339 42 1 -0.000055819 -0.000002158 0.000063480 ------------------------------------------------------------------- Cartesian Forces: Max 0.008732684 RMS 0.001031125 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000224( 1) 3 N 2 -0.000426( 2) 1 -0.000394( 42) 4 C 3 -0.000599( 3) 2 -0.001917( 43) 1 0.007431( 82) 0 5 C 4 -0.000045( 4) 3 -0.001224( 44) 2 0.003215( 83) 0 6 C 1 0.001046( 5) 2 0.002288( 45) 3 0.009688( 84) 0 7 C 6 -0.000421( 6) 1 -0.007128( 46) 2 0.005949( 85) 0 8 Si 7 -0.000145( 7) 6 0.001314( 47) 1 0.006005( 86) 0 9 C 8 0.000005( 8) 7 0.002448( 48) 6 -0.000777( 87) 0 10 C 8 -0.000040( 9) 7 -0.000953( 49) 6 -0.000281( 88) 0 11 C 8 0.000115( 10) 7 -0.003751( 50) 6 -0.001457( 89) 0 12 Si 7 -0.003408( 11) 6 -0.006143( 51) 1 0.001824( 90) 0 13 C 12 0.000513( 12) 7 -0.001094( 52) 6 -0.002676( 91) 0 14 C 12 0.000264( 13) 7 0.002691( 53) 6 0.000147( 92) 0 15 C 12 -0.001709( 14) 7 -0.009866( 54) 6 0.005616( 93) 0 16 C 3 -0.000031( 15) 2 -0.000640( 55) 1 -0.000657( 94) 0 17 H 1 0.001190( 16) 2 0.000864( 56) 3 -0.002368( 95) 0 18 H 2 0.000030( 17) 1 0.000063( 57) 6 0.000077( 96) 0 19 H 4 -0.000045( 18) 3 0.000060( 58) 2 0.000125( 97) 0 20 H 5 -0.000419( 19) 4 0.000008( 59) 3 -0.000735( 98) 0 21 H 7 -0.000972( 20) 6 0.002008( 60) 1 -0.005418( 99) 0 22 H 9 0.000008( 21) 8 -0.000143( 61) 7 -0.000240( 100) 0 23 H 9 0.000128( 22) 8 -0.000628( 62) 7 -0.000222( 101) 0 24 H 9 -0.000018( 23) 8 0.000191( 63) 7 -0.001520( 102) 0 25 H 10 0.000039( 24) 8 -0.000047( 64) 7 0.000350( 103) 0 26 H 10 -0.000038( 25) 8 -0.000314( 65) 7 0.000352( 104) 0 27 H 10 0.000078( 26) 8 0.000329( 66) 7 0.000414( 105) 0 28 H 11 -0.000012( 27) 8 0.000214( 67) 7 -0.000032( 106) 0 29 H 11 -0.000101( 28) 8 0.000460( 68) 7 -0.000468( 107) 0 30 H 11 0.000225( 29) 8 -0.000468( 69) 7 0.000252( 108) 0 31 H 13 -0.000044( 30) 12 0.000073( 70) 7 0.000488( 109) 0 32 H 13 -0.000387( 31) 12 0.000609( 71) 7 0.000072( 110) 0 33 H 13 0.000205( 32) 12 -0.000067( 72) 7 0.000155( 111) 0 34 H 14 0.000046( 33) 12 0.000112( 73) 7 0.000183( 112) 0 35 H 14 -0.000031( 34) 12 -0.000213( 74) 7 0.000304( 113) 0 36 H 14 -0.000217( 35) 12 0.000426( 75) 7 0.000121( 114) 0 37 H 15 0.001730( 36) 12 -0.003395( 76) 7 0.000218( 115) 0 38 H 15 0.000214( 37) 12 0.000400( 77) 7 -0.000293( 116) 0 39 H 15 -0.000119( 38) 12 -0.000238( 78) 7 -0.000218( 117) 0 40 H 16 -0.000044( 39) 3 -0.000096( 79) 2 -0.000009( 118) 0 41 H 16 -0.000020( 40) 3 -0.000005( 80) 2 0.000030( 119) 0 42 H 16 0.000072( 41) 3 0.000087( 81) 2 0.000019( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.009866145 RMS 0.002206786 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 10 out of a maximum of 130 on scan point 19 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 4 5 6 7 9 10 Maximum step size ( 0.141) exceeded in linear search. -- Step size scaled by 0.852 Quartic linear search produced a step of 1.00000. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.58129 0.00022 0.00054 0.00000 0.00054 2.58183 r2 2.53258 -0.00043 -0.00033 0.00000 -0.00033 2.53225 r3 2.54015 -0.00060 0.00047 0.00000 0.00047 2.54062 r4 2.57585 -0.00005 -0.00029 0.00000 -0.00029 2.57556 r5 2.65071 0.00105 -0.00053 0.00000 -0.00053 2.65018 r6 2.90464 -0.00042 0.00113 0.00000 0.00113 2.90577 r7 3.69628 -0.00015 0.00357 0.00000 0.00357 3.69985 r8 3.59713 0.00001 -0.00028 0.00000 -0.00028 3.59685 r9 3.56050 -0.00004 0.00041 0.00000 0.00041 3.56090 r10 3.55237 0.00011 0.00041 0.00000 0.00041 3.55278 r11 3.70238 -0.00341 -0.00187 0.00000 -0.00187 3.70051 r12 3.55043 0.00051 -0.00034 0.00000 -0.00034 3.55008 r13 3.57508 0.00026 0.00203 0.00000 0.00203 3.57711 r14 3.57158 -0.00171 -0.00152 0.00000 -0.00152 3.57006 r15 2.82607 -0.00003 -0.00007 0.00000 -0.00007 2.82600 r16 2.00645 0.00119 -0.00055 0.00000 -0.00055 2.00590 r17 2.01961 0.00003 0.00002 0.00000 0.00002 2.01963 r18 2.02117 -0.00004 0.00000 0.00000 0.00000 2.02117 r19 2.00648 -0.00042 0.00028 0.00000 0.00028 2.00677 r20 2.08304 -0.00097 -0.00200 0.00000 -0.00200 2.08103 r21 2.05426 0.00001 0.00020 0.00000 0.00020 2.05446 r22 2.05523 0.00013 -0.00061 0.00000 -0.00061 2.05463 r23 2.05625 -0.00002 0.00027 0.00000 0.00027 2.05652 r24 2.05566 0.00004 0.00008 0.00000 0.00008 2.05574 r25 2.05499 -0.00004 -0.00023 0.00000 -0.00023 2.05476 r26 2.04475 0.00008 -0.00044 0.00000 -0.00044 2.04431 r27 2.05640 -0.00001 -0.00010 0.00000 -0.00010 2.05630 r28 2.05534 -0.00010 -0.00011 0.00000 -0.00011 2.05523 r29 2.05541 0.00023 0.00001 0.00000 0.00001 2.05542 r30 2.05873 -0.00004 0.00014 0.00000 0.00014 2.05887 r31 2.05053 -0.00039 -0.00096 0.00000 -0.00096 2.04957 r32 2.04911 0.00020 0.00037 0.00000 0.00037 2.04948 r33 2.05670 0.00005 0.00008 0.00000 0.00008 2.05678 r34 2.05776 -0.00003 0.00003 0.00000 0.00003 2.05779 r35 2.05186 -0.00022 -0.00083 0.00000 -0.00083 2.05103 r36 2.04627 0.00173 0.00275 0.00000 0.00275 2.04902 r37 2.05616 0.00021 -0.00141 0.00000 -0.00141 2.05474 r38 2.05772 -0.00012 -0.00050 0.00000 -0.00050 2.05722 r39 2.03895 -0.00004 -0.00007 0.00000 -0.00007 2.03888 r40 2.03986 -0.00002 0.00012 0.00000 0.00012 2.03999 r41 2.03643 0.00007 -0.00004 0.00000 -0.00004 2.03639 a1 2.12155 -0.00039 0.00045 0.00000 0.00045 2.12200 a2 2.07856 -0.00192 -0.00008 0.00000 -0.00008 2.07848 a3 2.12126 -0.00122 -0.00019 0.00000 -0.00019 2.12107 a4 2.12158 0.00229 -0.00048 0.00000 -0.00048 2.12110 a5 2.14657 -0.00713 0.00403 0.00000 0.00403 2.15060 a6 2.01385 0.00131 -0.01148 0.00000 -0.01148 2.00236 a7 1.94479 0.00245 0.00146 0.00000 0.00146 1.94625 a8 1.92474 -0.00095 0.00362 0.00000 0.00362 1.92836 a9 1.92921 -0.00375 -0.00318 0.00000 -0.00318 1.92603 a10 1.99222 -0.00614 -0.00411 0.00000 -0.00411 1.98811 a11 1.99074 -0.00109 0.00399 0.00000 0.00399 1.99473 a12 1.88804 0.00269 0.00645 0.00000 0.00645 1.89449 a13 1.95581 -0.00987 -0.00265 0.00000 -0.00265 1.95315 a14 2.11512 -0.00064 0.00016 0.00000 0.00016 2.11528 a15 2.04379 0.00086 -0.00080 0.00000 -0.00080 2.04300 a16 2.11949 0.00006 -0.00037 0.00000 -0.00037 2.11912 a17 2.03748 0.00006 -0.00007 0.00000 -0.00007 2.03740 a18 2.04981 0.00001 0.00031 0.00000 0.00031 2.05012 a19 1.81355 0.00201 0.00842 0.00000 0.00842 1.82197 a20 1.88515 -0.00014 -0.00345 0.00000 -0.00345 1.88170 a21 1.98599 -0.00063 0.00309 0.00000 0.00309 1.98908 a22 1.98011 0.00019 -0.00031 0.00000 -0.00031 1.97981 a23 1.88345 -0.00005 -0.00169 0.00000 -0.00169 1.88176 a24 1.97248 -0.00031 0.00028 0.00000 0.00028 1.97276 a25 1.98482 0.00033 0.00193 0.00000 0.00193 1.98675 a26 1.91845 0.00021 0.00054 0.00000 0.00054 1.91900 a27 1.95040 0.00046 0.00007 0.00000 0.00007 1.95046 a28 1.96739 -0.00047 -0.00043 0.00000 -0.00043 1.96696 a29 1.86267 0.00007 -0.00284 0.00000 -0.00284 1.85983 a30 1.97177 0.00061 0.00224 0.00000 0.00224 1.97401 a31 1.99567 -0.00007 0.00070 0.00000 0.00070 1.99637 a32 1.90262 0.00011 -0.00199 0.00000 -0.00199 1.90063 a33 1.92779 -0.00021 0.00010 0.00000 0.00010 1.92788 a34 2.02565 0.00043 0.00368 0.00000 0.00368 2.02933 a35 2.04285 -0.00339 -0.00793 0.00000 -0.00793 2.03493 a36 1.92178 0.00040 0.00759 0.00000 0.00759 1.92937 a37 1.88892 -0.00024 -0.00123 0.00000 -0.00123 1.88769 a38 1.90213 -0.00010 0.00031 0.00000 0.00031 1.90244 a39 1.90263 -0.00001 -0.00002 0.00000 -0.00002 1.90261 a40 1.89872 0.00009 -0.00027 0.00000 -0.00027 1.89845 d1 0.00851 0.00743 -0.00268 0.00000 -0.00268 0.00583 d2 -0.00543 0.00322 0.00247 0.00000 0.00247 -0.00296 d3 -0.00761 0.00969 0.00239 0.00000 0.00239 -0.00522 d4 3.13312 0.00595 0.01123 0.00000 0.01123 3.14435 d6 5.31888 -0.00078 -0.01196 0.00000 -0.01196 5.30692 d7 3.31427 -0.00028 -0.01169 0.00000 -0.01169 3.30258 d8 1.17178 -0.00146 -0.01118 0.00000 -0.01118 1.16060 d10 3.29704 -0.00268 -0.02325 0.00000 -0.02325 3.27379 d11 1.25097 0.00015 -0.01613 0.00000 -0.01613 1.23484 d12 5.36827 0.00562 -0.01822 0.00000 -0.01822 5.35005 d13 3.16912 -0.00066 0.00058 0.00000 0.00058 3.16969 d14 3.16125 -0.00237 -0.00445 0.00000 -0.00445 3.15680 d15 3.13451 0.00008 0.00084 0.00000 0.00084 3.13535 d16 3.13794 0.00013 0.00246 0.00000 0.00246 3.14040 d17 3.13770 -0.00074 0.00180 0.00000 0.00180 3.13949 d18 7.99814 -0.00542 0.02269 0.00000 0.02269 8.02083 d19 3.75371 -0.00024 -0.01817 0.00000 -0.01817 3.73554 d20 1.70265 -0.00022 -0.02050 0.00000 -0.02050 1.68215 d21 5.81024 -0.00152 -0.02448 0.00000 -0.02448 5.78577 d22 2.73430 0.00035 -0.00888 0.00000 -0.00888 2.72541 d23 0.67498 0.00035 -0.00765 0.00000 -0.00765 0.66734 d24 4.80345 0.00041 -0.00973 0.00000 -0.00973 4.79372 d25 3.19252 -0.00003 0.00134 0.00000 0.00134 3.19386 d26 1.11823 -0.00047 0.00113 0.00000 0.00113 1.11936 d27 5.28166 0.00025 0.00166 0.00000 0.00166 5.28332 d28 3.26674 0.00049 0.03975 0.00000 0.03975 3.30650 d29 1.22398 0.00007 0.04063 0.00000 0.04063 1.26461 d30 5.33215 0.00016 0.03785 0.00000 0.03785 5.36999 d31 2.97563 0.00018 -0.02519 0.00000 -0.02519 2.95044 d32 0.93113 0.00030 -0.02339 0.00000 -0.02339 0.90774 d33 5.08081 0.00012 -0.02608 0.00000 -0.02608 5.05473 d34 1.05760 0.00022 -0.01498 0.00000 -0.01498 1.04262 d35 -1.08129 -0.00029 -0.01432 0.00000 -0.01432 -1.09562 d36 3.17162 -0.00022 -0.02171 0.00000 -0.02171 3.14991 d37 -2.26643 -0.00001 -0.04902 0.00000 -0.04902 -2.31545 d38 1.90816 0.00003 -0.04919 0.00000 -0.04919 1.85897 d39 -0.18325 0.00002 -0.04983 0.00000 -0.04983 -0.23308 d5 9.90267 0.00601 0.03271 0.00000 0.03271 9.93538 d9 6.02139 0.00182 0.00000 0.00000 0.00000 6.02139 Item Value Threshold Converged? Maximum Force 0.009866 0.002500 NO RMS Force 0.002210 0.001667 NO Maximum Displacement 0.049830 0.010000 NO RMS Displacement 0.012964 0.006667 NO Predicted change in Energy=-1.754014D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.366247( 1) 3 3 N 2 1.340010( 2) 1 121.582( 42) 4 4 C 3 1.344437( 3) 2 119.088( 43) 1 0.334( 82) 0 5 5 C 4 1.362926( 4) 3 121.528( 44) 2 -0.170( 83) 0 6 6 C 1 1.402413( 5) 2 121.530( 45) 3 -0.299( 84) 0 7 7 C 6 1.537668( 6) 1 123.221( 46) 2 180.158( 85) 0 8 8 Si 7 1.957876( 7) 6 114.727( 47) 1 569.255( 86) 0 9 9 C 8 1.903371( 8) 7 111.512( 48) 6 304.064( 87) 0 10 10 C 8 1.884349( 9) 7 110.487( 49) 6 189.224( 88) 0 11 11 C 8 1.880050( 10) 7 110.353( 50) 6 66.497( 89) 0 12 12 Si 7 1.958223( 11) 6 113.911( 51) 1 345.000( 90) 0 13 13 C 12 1.878624( 12) 7 114.290( 52) 6 187.575( 91) 0 14 14 C 12 1.892924( 13) 7 108.547( 53) 6 70.751( 92) 0 15 15 C 12 1.889192( 14) 7 111.907( 54) 6 306.536( 93) 0 16 16 C 3 1.495453( 15) 2 121.197( 55) 1 181.610( 94) 0 17 17 H 1 1.061477( 16) 2 117.055( 56) 3 180.871( 95) 0 18 18 H 2 1.068743( 17) 1 121.416( 57) 6 179.642( 96) 0 19 19 H 4 1.069556( 18) 3 116.735( 58) 2 179.932( 97) 0 20 20 H 5 1.061935( 19) 4 117.463( 59) 3 179.880( 98) 0 21 21 H 7 1.101236( 20) 6 104.391( 60) 1 459.560( 99) 0 22 22 H 9 1.087174( 21) 8 107.813( 61) 7 214.031(100) 0 23 23 H 9 1.087262( 22) 8 113.966( 62) 7 96.380(101) 0 24 24 H 9 1.088266( 23) 8 113.435( 63) 7 331.500(102) 0 25 25 H 10 1.087852( 24) 8 107.817( 64) 7 156.155(103) 0 26 26 H 10 1.087334( 25) 8 113.031( 65) 7 38.236(104) 0 27 27 H 10 1.081800( 26) 8 113.832( 66) 7 274.660(105) 0 28 28 H 11 1.088147( 27) 8 109.950( 67) 7 182.995(106) 0 29 29 H 11 1.087581( 28) 8 111.753( 68) 7 64.135(107) 0 30 30 H 11 1.087684( 29) 8 112.698( 69) 7 302.712(108) 0 31 31 H 13 1.089505( 30) 12 106.561( 70) 7 189.448(109) 0 32 32 H 13 1.084586( 31) 12 113.102( 71) 7 72.457(110) 0 33 33 H 13 1.084538( 32) 12 114.383( 72) 7 307.678(111) 0 34 34 H 14 1.088399( 33) 12 108.898( 73) 7 169.048(112) 0 35 35 H 14 1.088937( 34) 12 110.459( 74) 7 52.010(113) 0 36 36 H 14 1.085360( 35) 12 116.272( 75) 7 289.615(114) 0 37 37 H 15 1.084293( 36) 12 116.593( 76) 7 59.738(115) 0 38 38 H 15 1.087324( 37) 12 110.545( 77) 7 -62.774(116) 0 39 39 H 15 1.088635( 38) 12 108.157( 78) 7 180.477(117) 0 40 40 H 16 1.078930( 39) 3 109.002( 79) 2 -132.665(118) 0 41 41 H 16 1.079514( 40) 3 109.012( 80) 2 106.511(119) 0 42 42 H 16 1.077613( 41) 3 108.773( 81) 2 -13.355(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.366247 3 7 0 1.141547 0.000000 2.068028 4 6 0 2.313631 0.006845 1.409481 5 6 0 2.365902 0.010326 0.047562 6 6 0 1.195350 0.006243 -0.733391 7 6 0 1.240689 0.010030 -2.270385 8 14 0 2.818968 -0.851279 -3.045278 9 6 0 4.429359 -0.079476 -2.386656 10 6 0 2.897641 -0.536333 -4.901455 11 6 0 2.799945 -2.696438 -2.685258 12 14 0 -0.462561 -0.457752 -3.115818 13 6 0 -0.366182 -0.675812 -4.979252 14 6 0 -1.677999 0.969079 -2.851196 15 6 0 -1.142217 -2.098434 -2.471397 16 6 0 1.131761 -0.035942 3.563016 17 1 0 -0.945210 0.014377 -0.482809 18 1 0 -0.912067 0.000933 1.923333 19 1 0 3.201007 0.007729 2.006567 20 1 0 3.326233 0.017706 -0.405666 21 1 0 1.421854 1.063218 -2.536272 22 1 0 5.162804 -0.105159 -3.188745 23 1 0 4.870631 -0.621678 -1.553929 24 1 0 4.323615 0.965544 -2.101920 25 1 0 3.935186 -0.637183 -5.212503 26 1 0 2.581504 0.467024 -5.176460 27 1 0 2.322053 -1.239157 -5.488846 28 1 0 3.705205 -3.159646 -3.072565 29 1 0 1.957070 -3.191472 -3.162054 30 1 0 2.753074 -2.915949 -1.620986 31 1 0 -1.392274 -0.761441 -5.335374 32 1 0 0.144548 -1.585634 -5.275403 33 1 0 0.086667 0.157839 -5.504775 34 1 0 -2.553810 0.806698 -3.476655 35 1 0 -1.233860 1.911268 -3.168690 36 1 0 -2.039503 1.110503 -1.837629 37 1 0 -1.341428 -2.156802 -1.407160 38 1 0 -0.464799 -2.913665 -2.713837 39 1 0 -2.080112 -2.302307 -2.985123 40 1 0 1.809699 0.715512 3.936924 41 1 0 1.433885 -1.018329 3.893148 42 1 0 0.133457 0.176847 3.908501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366247 0.000000 3 N 2.362175 1.340010 0.000000 4 C 2.709164 2.314045 1.344437 0.000000 5 C 2.366403 2.708603 2.362505 1.362926 0.000000 6 C 1.402413 2.416067 2.801942 2.417116 1.407159 7 C 2.587288 3.842461 4.339557 3.833097 2.576623 8 Si 4.236151 5.304038 5.448331 4.564715 3.242421 9 C 5.032064 5.806016 5.537168 4.346770 3.192387 10 C 5.719112 6.925898 7.207302 6.361133 5.007430 11 C 4.724519 5.614728 5.710936 4.930631 3.870823 12 Si 3.183052 4.529062 5.445636 5.329298 4.269224 13 C 5.038230 6.391883 7.238378 6.961560 5.762285 14 C 3.447334 4.641295 5.752192 5.917125 5.067064 15 C 3.437424 4.520575 5.497761 5.606808 4.806133 16 C 3.738618 2.471431 1.495453 2.456901 3.726079 17 H 1.061477 2.076689 3.295684 3.768403 3.353323 18 H 2.128633 1.068743 2.058706 3.266375 3.776730 19 H 3.777938 3.264432 2.060391 1.069556 2.129579 20 H 3.350926 3.768795 3.300353 2.078519 1.061935 21 H 3.095929 4.287395 4.733770 4.180927 2.945506 22 H 6.069077 6.885750 6.619306 5.410546 4.278981 23 H 5.150167 5.712876 5.235562 3.964226 3.039386 24 H 4.903467 5.626198 5.333506 4.158013 3.060286 25 H 6.562155 7.692310 7.824100 6.847983 5.527224 26 H 5.803276 7.049063 7.400958 6.607430 5.248377 27 H 6.087271 7.343007 7.748254 7.009958 5.675822 28 H 5.757826 6.589003 6.556020 5.661438 4.645175 29 H 4.900429 5.875469 6.180965 5.590644 4.551954 30 H 4.325480 5.000574 4.970775 4.233151 3.390729 31 H 5.566367 6.886940 7.861959 7.734149 6.610258 32 H 5.510445 6.829835 7.578536 7.206149 5.984602 33 H 5.507720 6.873381 7.647550 7.265611 6.003759 34 H 4.388603 5.534113 6.711925 6.943059 6.103924 35 H 3.900763 5.073560 6.059597 6.096816 5.188078 36 H 2.961363 3.956970 5.158144 5.541801 4.916496 37 H 2.903674 3.760720 4.784756 5.096498 4.533978 38 H 4.008789 5.035134 5.825463 5.766351 4.918121 39 H 4.305629 5.344334 6.419816 6.629457 5.857686 40 H 4.391621 3.224182 2.109777 2.672850 3.991714 41 H 4.271958 3.078677 2.110337 2.827285 4.088437 42 H 3.914775 2.551889 2.105911 3.320716 4.463002 6 7 8 9 10 6 C 0.000000 7 C 1.537668 0.000000 8 Si 2.952339 1.957876 0.000000 9 C 3.633104 3.192044 1.903371 0.000000 10 C 4.534858 3.156981 1.884349 2.979781 0.000000 11 C 3.699865 3.150932 1.880050 3.097199 3.096308 12 Si 2.939374 1.958223 3.305794 4.960408 3.806000 13 C 4.575032 3.223410 3.730446 5.484012 3.267728 14 C 3.697064 3.126636 4.855315 6.214103 5.235103 15 C 3.593682 3.188145 4.192341 5.926705 4.966467 16 C 4.297085 5.834600 6.868843 6.802547 8.661177 17 H 2.155193 2.823758 4.635154 5.702582 5.881770 18 H 3.391079 4.713992 6.271682 6.863913 7.834556 19 H 3.395590 4.704803 5.138578 4.562550 6.936051 20 H 2.155968 2.797629 2.824890 2.269504 4.550029 21 H 2.102113 1.101236 2.424111 3.220748 3.214125 22 H 4.667104 4.029843 2.463908 1.087174 2.872325 23 H 3.817755 3.753510 2.546794 1.087262 3.886631 24 H 3.546712 3.231999 2.540616 1.088266 3.482303 25 H 5.289909 4.041689 2.447170 2.922440 1.087852 26 H 4.677029 3.232939 2.517190 3.390610 1.087334 27 H 5.043296 3.617776 2.523569 3.925454 1.081800 28 H 4.668400 4.094408 2.472795 3.237641 3.298297 29 H 4.087053 3.399690 2.496599 4.049441 3.310581 30 H 3.428344 3.357139 2.509146 3.382568 4.055237 31 H 5.335109 4.113614 4.794494 6.561359 4.317677 32 H 4.926270 3.574605 3.558828 5.382655 2.969915 33 H 4.900843 3.437280 3.812206 5.351444 2.957608 34 H 4.714067 4.060541 5.639302 7.123065 5.792418 35 H 3.932030 3.247314 4.906355 6.053651 5.105147 36 H 3.592076 3.486830 5.376965 6.600277 6.039412 37 H 3.401173 3.479605 4.657974 6.211013 5.727628 38 H 3.899247 3.413698 3.891839 5.665020 4.662979 39 H 4.596559 4.109194 5.109803 6.904517 5.618631 40 H 4.763646 6.273130 7.226659 6.890739 8.992645 41 H 4.744630 6.251720 7.077296 7.020701 8.928603 42 H 4.764859 6.279524 7.524896 7.625580 9.260921 11 12 13 14 15 11 C 0.000000 12 Si 3.980081 0.000000 13 C 4.401102 1.878624 0.000000 14 C 5.789260 1.892924 2.992516 0.000000 15 C 3.992992 1.889192 2.985870 3.137028 0.000000 16 C 6.992997 6.879434 8.696184 7.074386 6.770450 17 H 5.121083 2.718197 4.585808 2.656632 2.908137 18 H 6.503381 5.079911 6.957130 4.931540 4.875855 19 H 5.430156 6.314842 7.873610 6.951744 6.584199 20 H 3.583308 4.682514 5.918833 5.650492 5.358389 21 H 4.007037 2.490029 3.491339 3.117231 4.071205 22 H 3.542785 5.636876 5.839627 6.932857 6.651392 23 H 3.142018 5.559613 6.257793 6.862795 6.259145 24 H 4.008985 5.095217 5.741714 6.048205 6.276925 25 H 3.451995 4.875291 4.307861 6.297911 5.952221 26 H 4.032529 3.790486 3.167620 4.878757 5.269254 27 H 3.195647 3.741114 2.793501 5.275786 4.673812 28 H 1.088147 4.967129 5.136251 6.787802 4.998507 29 H 1.087581 3.651024 3.876629 5.533583 3.358172 30 H 1.087684 4.314807 5.101561 6.020072 4.069990 31 H 5.323724 2.425495 1.089505 3.040966 3.170559 32 H 3.872192 2.510878 1.084586 3.965478 3.127487 33 H 4.843393 2.527395 1.084538 3.288410 3.975212 34 H 6.446780 2.470296 3.039959 1.088399 3.382740 35 H 6.142984 2.491978 3.274750 1.088937 4.070913 36 H 6.215427 2.565139 3.982552 1.085360 3.391763 37 H 4.367575 2.564896 3.988017 3.459718 1.084293 38 H 3.272088 2.488594 3.185877 4.070186 1.087324 39 H 4.905121 2.456814 3.091859 3.298727 1.088635 40 H 7.515004 7.502058 9.282695 7.635896 7.595964 41 H 6.925143 7.282607 9.059639 7.688940 6.950566 42 H 7.670957 7.078065 8.942528 7.042904 6.892557 16 17 18 19 20 16 C 0.000000 17 H 4.548081 0.000000 18 H 2.620526 2.406408 0.000000 19 H 2.589637 4.836130 4.113922 0.000000 20 H 4.535309 4.272141 4.836084 2.415502 0.000000 21 H 6.204323 3.304508 5.144290 4.991676 3.042899 22 H 7.863865 6.681633 7.940318 5.554517 3.336707 23 H 6.364382 5.947762 6.776326 3.982578 2.027925 24 H 6.578936 5.593457 6.674241 4.365469 2.184134 25 H 9.232032 6.827357 8.650041 7.284909 4.889312 26 H 8.873172 5.888375 7.926496 7.224307 4.849431 27 H 9.208732 6.107927 8.181550 7.649085 5.331679 28 H 7.772457 6.197388 7.501164 6.007001 4.165517 29 H 7.474295 5.087146 6.654665 6.204588 4.446471 30 H 6.147925 4.853820 5.873982 4.680564 3.226740 31 H 9.277848 4.934486 7.314414 8.694478 6.868289 32 H 9.027391 5.168807 7.446841 8.056540 6.033917 33 H 9.129875 5.128889 7.496592 8.132767 6.042792 34 H 7.990648 3.489768 5.701268 7.988867 6.680448 35 H 7.396192 3.300829 5.448085 7.076354 5.658120 36 H 6.366963 2.057792 4.080085 6.592185 5.660022 37 H 5.942842 2.392788 3.991536 6.080497 5.245811 38 H 7.087255 3.712373 5.495296 6.652435 5.319070 39 H 7.637452 3.593968 5.546368 7.625186 6.423755 40 H 1.078930 5.255012 3.460228 2.482533 4.652408 41 H 1.079514 5.086804 3.228399 2.781133 4.809798 42 H 1.077613 4.524767 2.250545 3.613283 5.369467 21 22 23 24 25 21 H 0.000000 22 H 3.973101 0.000000 23 H 3.962061 1.739190 0.000000 24 H 2.935714 1.741215 1.766010 0.000000 25 H 4.046036 2.426044 3.776302 3.520701 0.000000 26 H 2.944627 3.307796 4.421324 3.568791 1.747291 27 H 3.850842 3.827047 4.728648 4.509793 1.743829 28 H 4.830516 3.386441 3.178955 4.282730 3.315878 29 H 4.333641 4.450030 4.204610 4.899510 3.826444 30 H 4.294609 4.020598 3.122855 4.214723 4.414653 31 H 4.368486 6.928764 7.317297 6.790367 5.330326 32 H 4.018802 5.632836 6.092162 5.834733 3.907999 33 H 3.378527 5.585725 6.253250 5.493954 3.940632 34 H 4.093413 7.775635 7.801247 7.015276 6.870592 35 H 2.858664 6.706988 6.803534 5.737414 6.114803 36 H 3.531478 7.428094 7.129578 6.370254 7.081038 37 H 4.390803 7.048994 6.400611 6.505724 6.680759 38 H 4.405291 6.307389 5.921605 6.192867 5.548474 39 H 4.877704 7.571575 7.292849 7.243384 6.627041 40 H 6.494119 7.917826 6.427040 6.545985 9.489967 41 H 6.757990 8.055552 6.452844 6.944575 9.450643 42 H 6.631796 8.703146 7.274379 7.369166 9.915064 26 27 28 29 30 26 H 0.000000 27 H 1.753839 0.000000 28 H 4.340715 3.382278 0.000000 29 H 4.222835 3.059200 1.750713 0.000000 30 H 4.910737 4.237659 1.753004 1.756253 0.000000 31 H 4.162366 3.748065 6.070913 4.674021 5.968458 32 H 3.187781 2.215205 4.473062 3.214062 4.682831 33 H 2.535270 2.636058 5.478610 4.494956 5.625097 34 H 5.419978 5.657603 7.420946 6.035924 6.742746 35 H 4.546865 5.287043 7.079391 6.018308 6.449268 36 H 5.737209 6.154304 7.263671 6.019442 6.263230 37 H 6.039990 5.560875 5.408121 3.876891 4.169769 38 H 5.174314 4.274481 4.192628 2.478613 3.398387 39 H 5.848231 5.174743 5.849151 4.137723 5.059358 40 H 9.149382 9.639937 8.230597 8.104427 6.705806 41 H 9.261808 9.426528 7.633171 7.400822 5.978872 42 H 9.413482 9.752187 8.522021 8.041386 6.855874 31 32 33 34 35 31 H 0.000000 32 H 1.744911 0.000000 33 H 1.749583 1.759450 0.000000 34 H 2.695007 4.029874 3.392110 0.000000 35 H 3.444269 4.308895 3.205558 1.748481 0.000000 36 H 4.019615 4.884417 4.344667 1.744482 1.749861 37 H 4.168991 4.183021 4.918076 3.812482 4.434384 38 H 3.516352 2.948997 4.186596 4.334392 4.906967 39 H 2.893280 3.272325 4.134719 3.183066 4.301635 40 H 9.920158 9.640278 9.613819 8.602888 7.821945 41 H 9.654988 9.276128 9.566574 8.575922 8.097467 42 H 9.415809 9.351500 9.413411 7.884075 7.413798 36 37 38 39 40 36 H 0.000000 37 H 3.368664 0.000000 38 H 4.409236 1.746060 0.000000 39 H 3.600787 1.748369 1.748310 0.000000 40 H 6.951103 6.836595 7.910556 8.494269 0.000000 41 H 7.031227 6.090300 7.130888 7.829904 1.774643 42 H 6.213813 5.989779 7.332430 7.652983 1.760896 41 42 41 H 0.000000 42 H 1.766294 0.000000 Interatomic angles: C1-C2-N3=121.5816 C2-N3-C4=119.0881 N3-C4-C5=121.5282 C2-C1-C6=121.5303 C1-C6-C7=123.2206 C6-C7-Si8=114.727 C7-Si8-C9=111.5121 C7-Si8-C10=110.4869 C9-Si8-C10=103.7543 C7-Si8-C11=110.3534 C9-Si8-C11=109.893 C10-Si8-C11=110.6764 C6-C7-Si12=113.9106 Si8-C7-Si12=115.163 C7-Si12-C13=114.2896 C7-Si12-C14=108.5465 C13-Si12-C14=105.0166 C7-Si12-C15=111.9073 C13-Si12-C15=104.833 C14-Si12-C15=112.0819 C2-N3-C16=121.1966 C4-N3-C16=119.7031 C2-C1-H17=117.055 C6-C1-H17=121.4041 C1-C2-H18=121.4164 N3-C2-H18=117.002 N3-C4-H19=116.7347 C5-C4-H19=121.7371 C4-C5-H20=117.4633 C6-C7-H21=104.3914 Si8-C7-H21=101.1018 Si12-C7-H21=105.5042 Si8-C9-H22=107.8135 Si8-C9-H23=113.9659 H22-C9-H23=106.2287 Si8-C9-H24=113.4347 H22-C9-H24=106.336 H23-C9-H24=108.5369 Si8-C10-H25=107.8171 Si8-C10-H26=113.0308 H25-C10-H26=106.8896 Si8-C10-H27=113.8321 H25-C10-H27=106.9765 H26-C10-H27=107.9074 Si8-C11-H28=109.9505 Si8-C11-H29=111.7534 H28-C11-H29=107.1542 Si8-C11-H30=112.6983 H28-C11-H30=107.3502 H29-C11-H30=107.6804 Si12-C13-H31=106.5606 Si12-C13-H32=113.1024 H31-C13-H32=106.7567 Si12-C13-H33=114.3834 H31-C13-H33=107.174 H32-C13-H33=108.4137 Si12-C14-H34=108.8983 Si12-C14-H35=110.4594 H34-C14-H35=106.8422 Si12-C14-H36=116.2719 H34-C14-H36=106.7425 H35-C14-H36=107.1806 Si12-C15-H37=116.5928 Si12-C15-H38=110.5448 H37-C15-H38=107.0346 Si12-C15-H39=108.1566 H37-C15-H39=107.1459 H38-C15-H39=106.9248 N3-C16-H40=109.0017 N3-C16-H41=109.0117 H40-C16-H41=110.6085 N3-C16-H42=108.7729 H40-C16-H42=109.4791 H41-C16-H42=109.9332 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.646190 -1.194070 -0.138799 2 6 0 -3.001148 -1.183494 0.036156 3 7 0 -3.702372 -0.041770 0.016723 4 6 0 -3.055528 1.119164 -0.186587 5 6 0 -1.705550 1.160319 -0.369429 6 6 0 -0.925150 -0.010499 -0.353328 7 6 0 0.598450 0.022371 -0.558227 8 14 0 1.470116 1.669677 0.041657 9 6 0 0.710589 3.204009 -0.790066 10 6 0 3.270216 1.703527 -0.514462 11 6 0 1.349720 1.829821 1.911001 12 14 0 1.504692 -1.634887 -0.041644 13 6 0 3.380243 -1.532543 -0.074240 14 6 0 1.064911 -2.979004 -1.299858 15 6 0 1.079065 -2.149667 1.725525 16 6 0 -5.180355 -0.036504 0.244580 17 1 0 -1.164873 -2.140039 -0.124317 18 1 0 -3.549561 -2.087137 0.193900 19 1 0 -3.651870 2.006991 -0.195963 20 1 0 -1.261423 2.112014 -0.526701 21 1 0 0.726282 0.100018 -1.649259 22 1 0 1.505974 3.930321 -0.937650 23 1 0 -0.047770 3.701499 -0.190455 24 1 0 0.294713 3.001111 -1.775054 25 1 0 3.586857 2.743522 -0.554083 26 1 0 3.415763 1.290852 -1.509857 27 1 0 3.945504 1.193192 0.159211 28 1 0 1.789056 2.772171 2.231977 29 1 0 1.889915 1.034434 2.419312 30 1 0 0.322601 1.812378 2.268462 31 1 0 3.749114 -2.548486 0.062929 32 1 0 3.788246 -0.939530 0.737052 33 1 0 3.792464 -1.165497 -1.007821 34 1 0 1.710043 -3.840110 -1.135804 35 1 0 1.256946 -2.629388 -2.313107 36 1 0 0.043248 -3.344510 -1.275057 37 1 0 0.032020 -2.334146 1.938498 38 1 0 1.420909 -1.399356 2.434361 39 1 0 1.618992 -3.067741 1.950791 40 1 0 -5.650628 0.569410 -0.514235 41 1 0 -5.383198 0.360645 1.227676 42 1 0 -5.545680 -1.047867 0.174354 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5519129 0.3054014 0.2266103 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1417.1659390070 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65453376 A.U. after 11 cycles Convg = 0.8661D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000087792 0.001828119 -0.000130129 2 6 -0.000234383 -0.000012696 0.000138263 3 7 0.000806879 -0.000335221 -0.000105723 4 6 -0.000258238 0.000064616 0.000191184 5 6 -0.000234383 0.000674903 0.000010076 6 6 0.001354173 -0.005737772 0.000483682 7 6 0.001873565 -0.000053660 0.000524796 8 14 0.000274722 0.000839423 -0.001115462 9 6 0.000399376 0.000027421 -0.000292555 10 6 -0.000374019 0.000071454 0.000209671 11 6 -0.000404352 0.000052241 0.000072447 12 14 0.000513030 0.001765697 -0.000144082 13 6 0.000647333 0.000063461 -0.000462338 14 6 -0.000581352 -0.000240005 0.000406183 15 6 0.001433541 0.000863924 0.001292077 16 6 -0.000485615 0.000146379 -0.000007556 17 1 -0.000983631 -0.000880973 -0.001099191 18 1 -0.000031218 -0.000040863 0.000073686 19 1 -0.000039081 0.000031630 -0.000081019 20 1 -0.000856432 0.000880785 0.000492642 21 1 -0.003020557 -0.000682069 -0.000489164 22 1 0.000162492 -0.000395979 0.000194919 23 1 -0.000023457 -0.000298095 -0.000010161 24 1 0.000119492 0.000133019 -0.000588266 25 1 -0.000062930 -0.000210314 -0.000134874 26 1 0.000080417 0.000079398 0.000142626 27 1 -0.000782113 -0.000130272 -0.000219548 28 1 0.000001440 -0.000029327 0.000037736 29 1 0.000256074 -0.000022969 0.000334347 30 1 -0.000113996 0.000137114 0.000254612 31 1 0.000179103 0.000183525 -0.000160952 32 1 0.000252075 0.000179067 -0.000275232 33 1 0.000225370 0.000171801 -0.000093894 34 1 0.000002284 -0.000083044 0.000077415 35 1 0.000078406 -0.000115231 -0.000184703 36 1 -0.000023573 0.000173812 0.000042656 37 1 0.000099916 0.001224407 0.001044061 38 1 -0.000065694 -0.000233160 -0.000369184 39 1 -0.000020320 -0.000115628 -0.000048512 40 1 -0.000026060 -0.000057425 -0.000144820 41 1 0.000060604 0.000054255 0.000007945 42 1 -0.000111097 0.000028251 0.000126339 ------------------------------------------------------------------- Cartesian Forces: Max 0.005737772 RMS 0.000772457 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000701( 1) 3 N 2 -0.000718( 2) 1 0.000735( 42) 4 C 3 -0.001502( 3) 2 -0.003065( 43) 1 0.008671( 82) 0 5 C 4 -0.000540( 4) 3 -0.002580( 44) 2 0.003303( 83) 0 6 C 1 0.001827( 5) 2 0.005343( 45) 3 0.010369( 84) 0 7 C 6 -0.000003( 6) 1 -0.009950( 46) 2 0.005770( 85) 0 8 Si 7 -0.000047( 7) 6 0.008176( 47) 1 0.005216( 86) 0 9 C 8 0.000099( 8) 7 0.004308( 48) 6 -0.000963( 87) 0 10 C 8 -0.000077( 9) 7 -0.003818( 49) 6 -0.002087( 88) 0 11 C 8 0.000002( 10) 7 -0.002317( 50) 6 -0.002311( 89) 0 12 Si 7 -0.003785( 11) 6 -0.000828( 51) 1 0.005754( 90) 0 13 C 12 0.000982( 12) 7 -0.005478( 52) 6 -0.001984( 91) 0 14 C 12 0.000185( 13) 7 0.001168( 53) 6 -0.001142( 92) 0 15 C 12 -0.001377( 14) 7 -0.008772( 54) 6 0.006991( 93) 0 16 C 3 -0.000019( 15) 2 -0.001211( 55) 1 -0.000536( 94) 0 17 H 1 0.001364( 16) 2 0.001078( 56) 3 -0.001600( 95) 0 18 H 2 0.000065( 17) 1 0.000094( 57) 6 0.000070( 96) 0 19 H 4 -0.000078( 18) 3 0.000092( 58) 2 -0.000057( 97) 0 20 H 5 -0.000979( 19) 4 -0.000162( 59) 3 -0.001580( 98) 0 21 H 7 -0.001031( 20) 6 0.001406( 60) 1 -0.005810( 99) 0 22 H 9 -0.000025( 21) 8 0.000112( 61) 7 -0.000912( 100) 0 23 H 9 0.000131( 22) 8 -0.000444( 62) 7 0.000300( 101) 0 24 H 9 -0.000038( 23) 8 -0.000075( 63) 7 -0.001156( 102) 0 25 H 10 -0.000002( 24) 8 0.000207( 64) 7 0.000464( 103) 0 26 H 10 0.000014( 25) 8 -0.000289( 65) 7 0.000217( 104) 0 27 H 10 0.000620( 26) 8 -0.000198( 66) 7 0.000995( 105) 0 28 H 11 0.000000( 27) 8 0.000079( 67) 7 0.000056( 106) 0 29 H 11 -0.000335( 28) 8 0.000460( 68) 7 -0.000240( 107) 0 30 H 11 0.000226( 29) 8 -0.000383( 69) 7 0.000195( 108) 0 31 H 13 -0.000130( 30) 12 0.000397( 70) 7 0.000382( 109) 0 32 H 13 0.000044( 31) 12 0.000553( 71) 7 -0.000586( 110) 0 33 H 13 0.000272( 32) 12 -0.000062( 72) 7 0.000224( 111) 0 34 H 14 -0.000034( 33) 12 -0.000092( 73) 7 0.000192( 112) 0 35 H 14 -0.000014( 34) 12 -0.000347( 74) 7 0.000304( 113) 0 36 H 14 0.000070( 35) 12 0.000277( 75) 7 0.000179( 114) 0 37 H 15 0.000940( 36) 12 -0.002668( 76) 7 0.000258( 115) 0 38 H 15 0.000216( 37) 12 0.000053( 77) 7 -0.000739( 116) 0 39 H 15 0.000062( 38) 12 0.000156( 78) 7 0.000158( 117) 0 40 H 16 -0.000107( 39) 3 -0.000234( 79) 2 -0.000039( 118) 0 41 H 16 -0.000030( 40) 3 0.000035( 80) 2 0.000143( 119) 0 42 H 16 0.000149( 41) 3 0.000169( 81) 2 -0.000013( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.010368574 RMS 0.002577886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 11 out of a maximum of 130 on scan point 19 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 6 7 10 11 Eigenvalues --- -0.00039 0.00121 0.00190 0.00369 0.00681 Eigenvalues --- 0.00843 0.01477 0.02614 0.03643 0.04183 Eigenvalues --- 0.04960 0.06374 0.07687 0.07794 0.07842 Eigenvalues --- 0.08050 0.08243 0.08261 0.08328 0.08481 Eigenvalues --- 0.08881 0.09086 0.09414 0.09461 0.09701 Eigenvalues --- 0.10538 0.11591 0.13019 0.13564 0.15861 Eigenvalues --- 0.17153 0.17713 0.17833 0.18322 0.18747 Eigenvalues --- 0.18829 0.19528 0.19789 0.19945 0.20171 Eigenvalues --- 0.20636 0.20876 0.21780 0.22066 0.22769 Eigenvalues --- 0.23252 0.24454 0.26581 0.28355 0.29424 Eigenvalues --- 0.29965 0.30198 0.30296 0.30721 0.31190 Eigenvalues --- 0.31631 0.31731 0.31918 0.32380 0.32604 Eigenvalues --- 0.33093 0.33249 0.33342 0.33700 0.33922 Eigenvalues --- 0.34109 0.34221 0.34561 0.35112 0.35159 Eigenvalues --- 0.35578 0.36037 0.36405 0.37239 0.37617 Eigenvalues --- 0.38113 0.38353 0.38394 0.38420 0.38459 Eigenvalues --- 0.38484 0.38509 0.38540 0.38602 0.38622 Eigenvalues --- 0.38676 0.38823 0.39045 0.39288 0.39293 Eigenvalues --- 0.39502 0.39825 0.40172 0.40610 0.40793 Eigenvalues --- 0.41069 0.41173 0.41251 0.41313 0.41611 Eigenvalues --- 0.43066 0.43920 0.45889 0.47262 0.49113 Eigenvalues --- 0.51043 0.51762 0.52630 0.55839 0.56642 Eigenvalues --- 0.61545 0.67232 0.69546 0.76631 0.83433 Eigenvalues --- 1.04347 2.14994 3.48671 24.157101000.00000 RFO step: Lambda=-2.68216990D-03. Quartic linear search produced a step of 0.15092. Maximum step size ( 0.141) exceeded in Quadratic search. -- Step size scaled by 0.199 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.58183 0.00070 0.00008 -0.00040 -0.00032 2.58151 r2 2.53225 -0.00072 -0.00005 0.00054 0.00049 2.53274 r3 2.54062 -0.00150 0.00007 -0.00063 -0.00056 2.54006 r4 2.57556 -0.00054 -0.00004 0.00051 0.00047 2.57602 r5 2.65018 0.00183 -0.00008 0.00086 0.00078 2.65095 r6 2.90577 0.00000 0.00017 0.00000 0.00017 2.90594 r7 3.69985 -0.00005 0.00054 0.00132 0.00186 3.70171 r8 3.59685 0.00010 -0.00004 -0.00071 -0.00075 3.59610 r9 3.56090 -0.00008 0.00006 0.00070 0.00076 3.56166 r10 3.55278 0.00000 0.00006 0.00025 0.00031 3.55309 r11 3.70051 -0.00379 -0.00028 -0.00090 -0.00119 3.69932 r12 3.55008 0.00098 -0.00005 0.00133 0.00128 3.55136 r13 3.57711 0.00019 0.00031 0.00088 0.00118 3.57829 r14 3.57006 -0.00138 -0.00023 -0.00073 -0.00096 3.56910 r15 2.82600 -0.00002 -0.00001 0.00004 0.00003 2.82603 r16 2.00590 0.00136 -0.00008 0.00034 0.00026 2.00616 r17 2.01963 0.00007 0.00000 0.00004 0.00005 2.01968 r18 2.02117 -0.00008 0.00000 -0.00008 -0.00008 2.02109 r19 2.00677 -0.00098 0.00004 -0.00072 -0.00068 2.00609 r20 2.08103 -0.00103 -0.00030 -0.00146 -0.00176 2.07927 r21 2.05446 -0.00002 0.00003 0.00000 0.00003 2.05449 r22 2.05463 0.00013 -0.00009 -0.00005 -0.00014 2.05449 r23 2.05652 -0.00004 0.00004 0.00011 0.00015 2.05668 r24 2.05574 0.00000 0.00001 -0.00030 -0.00029 2.05545 r25 2.05476 0.00001 -0.00003 0.00010 0.00007 2.05483 r26 2.04431 0.00062 -0.00007 0.00010 0.00003 2.04434 r27 2.05630 0.00000 -0.00001 0.00002 0.00001 2.05631 r28 2.05523 -0.00033 -0.00002 -0.00072 -0.00073 2.05450 r29 2.05542 0.00023 0.00000 0.00020 0.00020 2.05562 r30 2.05887 -0.00013 0.00002 -0.00025 -0.00022 2.05864 r31 2.04957 0.00004 -0.00014 -0.00051 -0.00065 2.04892 r32 2.04948 0.00027 0.00006 0.00043 0.00049 2.04997 r33 2.05678 -0.00003 0.00001 -0.00001 0.00000 2.05678 r34 2.05779 -0.00001 0.00001 -0.00008 -0.00008 2.05772 r35 2.05103 0.00007 -0.00013 -0.00010 -0.00023 2.05080 r36 2.04902 0.00094 0.00042 0.00069 0.00110 2.05012 r37 2.05474 0.00022 -0.00021 -0.00072 -0.00093 2.05381 r38 2.05722 0.00006 -0.00008 0.00012 0.00005 2.05727 r39 2.03888 -0.00011 -0.00001 -0.00028 -0.00030 2.03859 r40 2.03999 -0.00003 0.00002 0.00013 0.00015 2.04014 r41 2.03639 0.00015 -0.00001 0.00014 0.00013 2.03653 a1 2.12200 0.00073 0.00007 -0.00042 -0.00035 2.12165 a2 2.07848 -0.00307 -0.00001 0.00005 0.00004 2.07852 a3 2.12107 -0.00258 -0.00003 0.00021 0.00018 2.12125 a4 2.12110 0.00534 -0.00007 0.00030 0.00023 2.12133 a5 2.15060 -0.00995 0.00061 -0.00274 -0.00213 2.14847 a6 2.00236 0.00818 -0.00173 0.00303 0.00130 2.00366 a7 1.94625 0.00431 0.00022 0.00403 0.00425 1.95050 a8 1.92836 -0.00382 0.00055 -0.00343 -0.00288 1.92548 a9 1.92603 -0.00232 -0.00048 -0.00096 -0.00144 1.92459 a10 1.98811 -0.00083 -0.00062 0.00018 -0.00044 1.98768 a11 1.99473 -0.00548 0.00060 -0.00301 -0.00241 1.99232 a12 1.89449 0.00117 0.00097 0.00479 0.00576 1.90026 a13 1.95315 -0.00877 -0.00040 -0.00453 -0.00493 1.94822 a14 2.11528 -0.00121 0.00002 -0.00140 -0.00137 2.11391 a15 2.04300 0.00108 -0.00012 0.00081 0.00069 2.04368 a16 2.11912 0.00009 -0.00006 0.00060 0.00054 2.11966 a17 2.03740 0.00009 -0.00001 0.00025 0.00024 2.03764 a18 2.05012 -0.00016 0.00005 0.00026 0.00030 2.05043 a19 1.82197 0.00141 0.00127 0.00404 0.00531 1.82729 a20 1.88170 0.00011 -0.00052 -0.00082 -0.00134 1.88036 a21 1.98908 -0.00044 0.00047 0.00096 0.00143 1.99050 a22 1.97981 -0.00008 -0.00005 -0.00076 -0.00080 1.97900 a23 1.88176 0.00021 -0.00025 0.00200 0.00175 1.88351 a24 1.97276 -0.00029 0.00004 -0.00141 -0.00137 1.97139 a25 1.98675 -0.00020 0.00029 0.00006 0.00035 1.98709 a26 1.91900 0.00008 0.00008 -0.00079 -0.00071 1.91829 a27 1.95046 0.00046 0.00001 0.00352 0.00353 1.95400 a28 1.96696 -0.00038 -0.00007 -0.00230 -0.00237 1.96459 a29 1.85983 0.00040 -0.00043 0.00137 0.00094 1.86078 a30 1.97401 0.00055 0.00034 0.00203 0.00236 1.97637 a31 1.99637 -0.00006 0.00011 -0.00278 -0.00267 1.99369 a32 1.90063 -0.00009 -0.00030 -0.00283 -0.00313 1.89750 a33 1.92788 -0.00035 0.00001 0.00233 0.00234 1.93022 a34 2.02933 0.00028 0.00056 -0.00021 0.00035 2.02967 a35 2.03493 -0.00267 -0.00120 -0.00486 -0.00605 2.02887 a36 1.92937 0.00005 0.00115 0.00203 0.00317 1.93254 a37 1.88769 0.00016 -0.00019 0.00246 0.00228 1.88997 a38 1.90244 -0.00023 0.00005 -0.00068 -0.00063 1.90181 a39 1.90261 0.00003 0.00000 0.00029 0.00029 1.90290 a40 1.89845 0.00017 -0.00004 0.00039 0.00035 1.89879 d1 0.00583 0.00867 -0.00040 0.00164 0.00123 0.00706 d2 -0.00296 0.00330 0.00037 -0.00212 -0.00174 -0.00470 d3 -0.00522 0.01037 0.00036 0.00468 0.00504 -0.00018 d4 3.14435 0.00577 0.00170 0.00919 0.01089 3.15524 d6 5.30692 -0.00096 -0.00181 -0.01665 -0.01846 5.28846 d7 3.30258 -0.00209 -0.00176 -0.01915 -0.02092 3.28166 d8 1.16060 -0.00231 -0.00169 -0.02147 -0.02316 1.13744 d10 3.27379 -0.00198 -0.00351 -0.01120 -0.01471 3.25908 d11 1.23484 -0.00114 -0.00243 -0.01115 -0.01359 1.22125 d12 5.35005 0.00699 -0.00275 -0.00288 -0.00563 5.34442 d13 3.16969 -0.00054 0.00009 0.00276 0.00285 3.17254 d14 3.15680 -0.00160 -0.00067 0.00090 0.00023 3.15703 d15 3.13535 0.00007 0.00013 0.00128 0.00140 3.13675 d16 3.14040 -0.00006 0.00037 -0.00338 -0.00301 3.13739 d17 3.13949 -0.00158 0.00027 -0.00705 -0.00678 3.13272 d18 8.02083 -0.00581 0.00342 0.00405 0.00747 8.02830 d19 3.73554 -0.00091 -0.00274 -0.03826 -0.04100 3.69453 d20 1.68215 0.00030 -0.00309 -0.03626 -0.03935 1.64280 d21 5.78577 -0.00116 -0.00369 -0.03839 -0.04209 5.74368 d22 2.72541 0.00046 -0.00134 -0.01691 -0.01825 2.70716 d23 0.66734 0.00022 -0.00115 -0.01715 -0.01830 0.64903 d24 4.79372 0.00099 -0.00147 -0.01489 -0.01636 4.77736 d25 3.19386 0.00006 0.00020 0.00034 0.00054 3.19441 d26 1.11936 -0.00024 0.00017 -0.00135 -0.00118 1.11818 d27 5.28332 0.00020 0.00025 -0.00217 -0.00192 5.28140 d28 3.30650 0.00038 0.00600 0.01515 0.02115 3.32765 d29 1.26461 -0.00059 0.00613 0.01210 0.01823 1.28284 d30 5.36999 0.00022 0.00571 0.01364 0.01935 5.38935 d31 2.95044 0.00019 -0.00380 -0.00904 -0.01285 2.93760 d32 0.90774 0.00030 -0.00353 -0.00870 -0.01223 0.89551 d33 5.05473 0.00018 -0.00394 -0.01196 -0.01590 5.03884 d34 1.04262 0.00026 -0.00226 -0.00519 -0.00745 1.03516 d35 -1.09562 -0.00074 -0.00216 -0.00535 -0.00751 -1.10313 d36 3.14991 0.00016 -0.00328 -0.00789 -0.01116 3.13875 d37 -2.31545 -0.00004 -0.00740 -0.06290 -0.07030 -2.38575 d38 1.85897 0.00014 -0.00742 -0.06244 -0.06986 1.78910 d39 -0.23308 -0.00001 -0.00752 -0.06456 -0.07208 -0.30516 d5 9.93538 0.00522 0.00494 0.01785 0.02279 9.95817 d9 6.02139 0.00575 0.00000 0.00000 0.00000 6.02139 Item Value Threshold Converged? Maximum Force 0.010369 0.002500 NO RMS Force 0.002534 0.001667 NO Maximum Displacement 0.072081 0.010000 NO RMS Displacement 0.014638 0.006667 NO Predicted change in Energy=-5.082386D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.366076( 1) 3 3 N 2 1.340269( 2) 1 121.562( 42) 4 4 C 3 1.344143( 3) 2 119.090( 43) 1 0.405( 82) 0 5 5 C 4 1.363172( 4) 3 121.538( 44) 2 -0.269( 83) 0 6 6 C 1 1.402824( 5) 2 121.544( 45) 3 -0.011( 84) 0 7 7 C 6 1.537759( 6) 1 123.098( 46) 2 180.782( 85) 0 8 8 Si 7 1.958860( 7) 6 114.801( 47) 1 570.561( 86) 0 9 9 C 8 1.902973( 8) 7 111.755( 48) 6 303.006( 87) 0 10 10 C 8 1.884751( 9) 7 110.322( 49) 6 188.025( 88) 0 11 11 C 8 1.880212( 10) 7 110.271( 50) 6 65.170( 89) 0 12 12 Si 7 1.957595( 11) 6 113.886( 51) 1 345.000( 90) 0 13 13 C 12 1.879301( 12) 7 114.151( 52) 6 186.732( 91) 0 14 14 C 12 1.893550( 13) 7 108.877( 53) 6 69.973( 92) 0 15 15 C 12 1.888685( 14) 7 111.625( 54) 6 306.213( 93) 0 16 16 C 3 1.495470( 15) 2 121.118( 55) 1 181.773( 94) 0 17 17 H 1 1.061614( 16) 2 117.094( 56) 3 180.884( 95) 0 18 18 H 2 1.068768( 17) 1 121.447( 57) 6 179.723( 96) 0 19 19 H 4 1.069514( 18) 3 116.748( 58) 2 179.759( 97) 0 20 20 H 5 1.061577( 19) 4 117.481( 59) 3 179.491( 98) 0 21 21 H 7 1.100302( 20) 6 104.696( 60) 1 459.988( 99) 0 22 22 H 9 1.087191( 21) 8 107.737( 61) 7 211.681(100) 0 23 23 H 9 1.087189( 22) 8 114.048( 62) 7 94.126(101) 0 24 24 H 9 1.088346( 23) 8 113.389( 63) 7 329.089(102) 0 25 25 H 10 1.087698( 24) 8 107.917( 64) 7 155.109(103) 0 26 26 H 10 1.087369( 25) 8 112.952( 65) 7 37.187(104) 0 27 27 H 10 1.081819( 26) 8 113.852( 66) 7 273.723(105) 0 28 28 H 11 1.088151( 27) 8 109.910( 67) 7 183.026(106) 0 29 29 H 11 1.087192( 28) 8 111.956( 68) 7 64.067(107) 0 30 30 H 11 1.087788( 29) 8 112.563( 69) 7 302.602(108) 0 31 31 H 13 1.089386( 30) 12 106.615( 70) 7 190.660(109) 0 32 32 H 13 1.084240( 31) 12 113.238( 71) 7 73.501(110) 0 33 33 H 13 1.084797( 32) 12 114.230( 72) 7 308.787(111) 0 34 34 H 14 1.088402( 33) 12 108.719( 73) 7 168.312(112) 0 35 35 H 14 1.088897( 34) 12 110.594( 74) 7 51.309(113) 0 36 36 H 14 1.085239( 35) 12 116.292( 75) 7 288.704(114) 0 37 37 H 15 1.084877( 36) 12 116.246( 76) 7 59.310(115) 0 38 38 H 15 1.086831( 37) 12 110.727( 77) 7 -63.205(116) 0 39 39 H 15 1.088661( 38) 12 108.287( 78) 7 179.837(117) 0 40 40 H 16 1.078774( 39) 3 108.966( 79) 2 -136.693(118) 0 41 41 H 16 1.079594( 40) 3 109.028( 80) 2 102.508(119) 0 42 42 H 16 1.077684( 41) 3 108.793( 81) 2 -17.485(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.366076 3 7 0 1.142014 0.000000 2.067592 4 6 0 2.313631 0.008293 1.408832 5 6 0 2.365740 0.011217 0.046659 6 6 0 1.195547 0.000219 -0.733882 7 6 0 1.237331 0.017805 -2.270972 8 14 0 2.783949 -0.887970 -3.061337 9 6 0 4.425489 -0.161256 -2.430035 10 6 0 2.841510 -0.583088 -4.920374 11 6 0 2.723169 -2.729091 -2.684804 12 14 0 -0.472620 -0.423792 -3.115505 13 6 0 -0.384259 -0.600343 -4.984407 14 6 0 -1.687542 0.998058 -2.819136 15 6 0 -1.155684 -2.068257 -2.485989 16 6 0 1.130755 -0.039616 3.562495 17 1 0 -0.944998 0.014589 -0.483519 18 1 0 -0.911776 0.004247 1.923670 19 1 0 3.201285 0.011998 2.005419 20 1 0 3.325468 0.026206 -0.406820 21 1 0 1.436724 1.067737 -2.532793 22 1 0 5.156555 -0.250609 -3.229750 23 1 0 4.844512 -0.688880 -1.576798 24 1 0 4.364257 0.898046 -2.187904 25 1 0 3.873728 -0.692083 -5.245541 26 1 0 2.528327 0.421267 -5.195255 27 1 0 2.252587 -1.283776 -5.497034 28 1 0 3.611400 -3.217712 -3.080236 29 1 0 1.862165 -3.209483 -3.142932 30 1 0 2.687628 -2.935868 -1.617441 31 1 0 -1.412212 -0.651887 -5.341364 32 1 0 0.105096 -1.513139 -5.305207 33 1 0 0.087627 0.236136 -5.488799 34 1 0 -2.558370 0.851770 -3.455435 35 1 0 -1.242152 1.948857 -3.107763 36 1 0 -2.057505 1.110750 -1.805148 37 1 0 -1.339539 -2.134387 -1.418852 38 1 0 -0.489899 -2.886587 -2.747271 39 1 0 -2.103724 -2.258310 -2.986270 40 1 0 1.859064 0.662398 3.937320 41 1 0 1.365248 -1.041308 3.889831 42 1 0 0.150236 0.242008 3.909876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366076 0.000000 3 N 2.362019 1.340269 0.000000 4 C 2.708831 2.314041 1.344143 0.000000 5 C 2.366226 2.708821 2.362583 1.363172 0.000000 6 C 1.402824 2.416435 2.801986 2.416899 1.406669 7 C 2.586237 3.841800 4.339648 3.833989 2.577744 8 Si 4.232097 5.304795 5.458054 4.583328 3.262373 9 C 5.051339 5.832788 5.570984 4.384699 3.225884 10 C 5.711764 6.923412 7.215258 6.378654 5.025035 11 C 4.698059 5.592246 5.703793 4.941543 3.885606 12 Si 3.179519 4.526317 5.445286 5.330996 4.271393 13 C 5.035115 6.390360 7.240208 6.965813 5.766118 14 C 3.433868 4.621679 5.734337 5.904637 5.061199 15 C 3.434157 4.522356 5.503836 5.614075 4.810295 16 C 3.737853 2.470714 1.495470 2.457591 3.726777 17 H 1.061614 2.077074 3.296058 3.768248 3.352921 18 H 2.128817 1.068768 2.058832 3.266241 3.776947 19 H 3.777575 3.264526 2.060244 1.069514 2.129525 20 H 3.350362 3.768632 3.300132 2.078635 1.061577 21 H 3.101496 4.290154 4.731856 4.174661 2.938176 22 H 6.089675 6.911909 6.651404 5.446621 4.311851 23 H 5.141026 5.710023 5.240670 3.975600 3.044677 24 H 4.963884 5.699474 5.412816 4.234765 3.126309 25 H 6.557472 7.694038 7.837292 6.870597 5.547615 26 H 5.793149 7.044216 7.405963 6.620469 5.260441 27 H 6.077796 7.336518 7.752742 7.025962 5.694062 28 H 5.734434 6.570051 6.553753 5.678296 4.664239 29 H 4.862763 5.839486 6.161896 5.592536 4.560701 30 H 4.296368 4.974338 4.958599 4.238665 3.399728 31 H 5.563225 6.885423 7.863947 7.738403 6.613881 32 H 5.517776 6.841539 7.597562 7.229848 6.006383 33 H 5.494574 6.859500 7.633252 7.251504 5.990132 34 H 4.383013 5.524287 6.702402 6.936061 6.100660 35 H 3.872877 5.035496 6.022175 6.067043 5.169305 36 H 2.953921 3.940020 5.144784 5.536416 4.919680 37 H 2.891905 3.755769 4.782155 5.092399 4.525531 38 H 4.014958 5.048962 5.846233 5.789068 4.935381 39 H 4.294581 5.335592 6.416877 6.630795 5.858798 40 H 4.404245 3.241324 2.109221 2.650988 3.977185 41 H 4.251942 3.052469 2.110619 2.855951 4.108378 42 H 3.920238 2.559698 2.106229 3.315135 4.459391 6 7 8 9 10 6 C 0.000000 7 C 1.537759 0.000000 8 Si 2.954480 1.958860 0.000000 9 C 3.651785 3.197142 1.902973 0.000000 10 C 4.536095 3.154963 1.884751 2.981395 0.000000 11 C 3.686307 3.150303 1.880212 3.091371 3.101147 12 Si 2.938485 1.957595 3.289929 4.952804 3.777087 13 C 4.574213 3.220930 3.717320 5.463633 3.226450 14 C 3.695425 3.133092 4.859012 6.234145 5.237131 15 C 3.588420 3.181888 4.152687 5.898243 4.910144 16 C 4.297050 5.834723 6.879527 6.839626 8.670704 17 H 2.155184 2.820914 4.622207 5.715065 5.863492 18 H 3.391668 4.713160 6.269349 6.889742 7.827711 19 H 3.395128 4.705812 5.162957 4.604557 6.960616 20 H 2.155043 2.799188 2.859269 2.310539 4.580134 21 H 2.105669 1.100302 2.432934 3.233218 3.224778 22 H 4.688481 4.043713 2.462489 1.087191 2.885860 23 H 3.807928 3.740727 2.547433 1.087189 3.899065 24 H 3.600138 3.249521 2.539707 1.088346 3.461056 25 H 5.292164 4.037646 2.448823 2.917754 1.087698 26 H 4.675194 3.221938 2.516555 3.403674 1.087369 27 H 5.045155 3.623856 2.524208 3.922759 1.081819 28 H 4.657984 4.093859 2.472394 3.229152 3.304555 29 H 4.068181 3.400900 2.499153 4.046052 3.319092 30 H 3.409925 3.354795 2.507588 3.373268 4.058155 31 H 5.334280 4.110459 4.781425 6.541812 4.275057 32 H 4.937241 3.582223 3.549935 5.362834 2.915656 33 H 4.887983 3.424017 3.798202 5.322687 2.928841 34 H 4.714221 4.062733 5.632263 7.131056 5.776121 35 H 3.921081 3.252233 4.925366 6.085561 5.135426 36 H 3.600449 3.502494 5.386332 6.636090 6.047650 37 H 3.384138 3.463856 4.610256 6.176672 5.669952 38 H 3.902322 3.412577 3.848531 5.629308 4.596387 39 H 4.589052 4.105484 5.076693 6.880236 5.567986 40 H 4.764332 6.272554 7.227741 6.914344 8.998621 41 H 4.742605 6.252486 7.096123 7.076742 8.944777 42 H 4.766091 6.279723 7.537314 7.657342 9.268066 11 12 13 14 15 11 C 0.000000 12 Si 3.963959 0.000000 13 C 4.413145 1.879301 0.000000 14 C 5.776163 1.893550 2.990290 0.000000 15 C 3.939763 1.888685 2.998660 3.129880 0.000000 16 C 6.985542 6.878523 8.698230 7.052998 6.776971 17 H 5.082213 2.709736 4.577179 2.640775 2.896985 18 H 6.474720 5.076354 6.954519 4.907513 4.878510 19 H 5.453471 6.317543 7.879642 6.938968 6.594193 20 H 3.625415 4.686678 5.925280 5.647481 5.365673 21 H 4.011727 2.491949 3.479782 3.138134 4.069058 22 H 3.515851 5.632997 5.822521 6.969178 6.610702 23 H 3.144874 5.541641 6.241769 6.859803 6.223476 24 H 4.012007 5.099321 5.710867 6.085453 6.273560 25 H 3.468510 4.847656 4.266973 6.298551 5.899488 26 H 4.033000 3.747688 3.093752 4.873621 5.206706 27 H 3.196720 3.719946 2.771790 5.282284 4.614987 28 H 1.088151 4.948379 5.142157 6.776406 4.939581 29 H 1.087192 3.634838 3.904492 5.514406 3.292625 30 H 1.087788 4.306029 5.121291 6.005161 4.034621 31 H 5.336053 2.426789 1.089386 3.026510 3.197667 32 H 3.898636 2.513011 1.084240 3.962349 3.137788 33 H 4.858091 2.526243 1.084797 3.295277 3.984083 34 H 6.427371 2.468393 3.028721 1.088402 3.381407 35 H 6.147021 2.494334 3.279664 1.088897 4.065868 36 H 6.194596 2.565876 3.979357 1.085239 3.373858 37 H 4.296732 2.560530 3.997378 3.448784 1.084877 38 H 3.217532 2.490232 3.200445 4.065708 1.086831 39 H 4.859158 2.458182 3.114155 3.287107 1.088661 40 H 7.490086 7.507256 9.285700 7.638113 7.602899 41 H 6.922311 7.268688 9.055790 7.647796 6.932590 42 H 7.677057 7.084294 8.950056 7.016312 6.924582 16 17 18 19 20 16 C 0.000000 17 H 4.547737 0.000000 18 H 2.619084 2.407441 0.000000 19 H 2.591186 4.835957 4.113881 0.000000 20 H 4.536138 4.271170 4.835898 2.415475 0.000000 21 H 6.202610 3.313796 5.148449 4.982331 3.028515 22 H 7.898491 6.696347 7.965384 5.594554 3.376158 23 H 6.373842 5.933679 6.772633 4.002962 2.046385 24 H 6.663470 5.645672 6.748366 4.440894 2.238627 25 H 9.248302 6.811487 8.647746 7.316032 4.922372 26 H 8.880529 5.867694 7.917532 7.243623 4.870382 27 H 9.213115 6.086512 8.169397 7.672409 5.364458 28 H 7.770442 6.160477 7.475241 6.038469 4.213302 29 H 7.452903 5.034609 6.610089 6.219060 4.482996 30 H 6.135459 4.815282 5.842898 4.698816 3.262870 31 H 9.280100 4.925560 7.311749 8.700593 6.874238 32 H 9.047617 5.165784 7.456082 8.084410 6.060905 33 H 9.115375 5.115488 7.483133 8.118399 6.029444 34 H 7.978443 3.483695 5.688967 7.981214 6.677961 35 H 7.353710 3.273584 5.404256 7.045579 5.644009 36 H 6.348222 2.045958 4.054766 6.586543 5.666388 37 H 5.941736 2.376680 3.991139 6.078790 5.239719 38 H 7.109494 3.707899 5.509319 6.679424 5.340328 39 H 7.633530 3.573861 5.536011 7.629835 6.430296 40 H 1.078774 5.275058 3.487908 2.440659 4.628890 41 H 1.079594 5.057504 3.184935 2.833990 4.841824 42 H 1.077684 4.533561 2.264820 3.603993 5.363071 21 22 23 24 25 21 H 0.000000 22 H 4.007609 0.000000 23 H 3.951285 1.738304 0.000000 24 H 2.952659 1.741432 1.767039 0.000000 25 H 4.049069 2.429806 3.795010 3.481131 0.000000 26 H 2.949276 3.349957 4.437383 3.555576 1.747049 27 H 3.870655 3.826362 4.737112 4.491084 1.743975 28 H 4.836733 3.348666 3.189966 4.278144 3.337089 29 H 4.341415 4.428937 4.207210 4.903503 3.847681 30 H 4.293191 3.988202 3.114925 4.223199 4.427698 31 H 4.354494 6.911486 7.302049 6.761227 5.286961 32 H 4.015026 5.605242 6.086255 5.802744 3.857496 33 H 3.354041 5.570840 6.227950 5.442756 3.905807 34 H 4.105933 7.796553 7.791376 7.037865 6.852726 35 H 2.878079 6.767273 6.808009 5.777730 6.141408 36 H 3.569447 7.478332 7.136431 6.436674 7.089854 37 H 4.382020 7.001943 6.352710 6.505411 6.625853 38 H 4.403925 6.250089 5.886923 6.180548 5.486204 39 H 4.878832 7.536697 7.261385 7.241184 6.579309 40 H 6.496540 7.941908 6.414386 6.621924 9.498337 41 H 6.760420 8.104792 6.489493 7.049398 9.479950 42 H 6.621545 8.733851 7.280547 7.441188 9.927667 26 27 28 29 30 26 H 0.000000 27 H 1.753361 0.000000 28 H 4.346093 3.380443 0.000000 29 H 4.223523 3.066361 1.750378 0.000000 30 H 4.908817 4.239093 1.752872 1.755955 0.000000 31 H 4.086668 3.722132 6.077239 4.700632 5.991065 32 H 3.102589 2.168207 4.488901 3.261948 4.721573 33 H 2.465250 2.645232 5.490648 4.530383 5.639949 34 H 5.393217 5.645705 7.400509 6.011037 6.726435 35 H 4.572490 5.326512 7.088805 6.020506 6.443971 36 H 5.744395 6.159599 7.245545 5.984805 6.239121 37 H 5.979379 5.500770 5.333440 3.791990 4.110946 38 H 5.103353 4.201360 4.128094 2.406868 3.372777 39 H 5.789270 5.121630 5.795854 4.081366 5.028900 40 H 9.160239 9.641031 8.208046 8.069786 6.670037 41 H 9.275272 9.431829 7.639619 7.376156 5.972277 42 H 9.412272 9.758988 8.532935 8.036516 6.862105 31 32 33 34 35 31 H 0.000000 32 H 1.745075 0.000000 33 H 1.749239 1.758969 0.000000 34 H 2.670466 4.013540 3.393357 0.000000 35 H 3.432457 4.316161 3.220412 1.748400 0.000000 36 H 4.003513 4.879759 4.351531 1.743957 1.750437 37 H 4.193946 4.192454 4.921447 3.814493 4.419817 38 H 3.545964 2.963683 4.195344 4.330749 4.906868 39 H 2.933471 3.288105 4.157755 3.177958 4.296198 40 H 9.925853 9.655758 9.600593 8.614082 7.804211 41 H 9.647844 9.292972 9.551067 8.539992 8.044001 42 H 9.424740 9.380849 9.398885 7.871224 7.355225 36 37 38 39 40 36 H 0.000000 37 H 3.345985 0.000000 38 H 4.395872 1.747109 0.000000 39 H 3.570400 1.748181 1.748223 0.000000 40 H 6.965376 6.836786 7.924436 8.495312 0.000000 41 H 6.984224 6.057459 7.134266 7.797155 1.774465 42 H 6.187918 6.021796 7.383460 7.673901 1.759993 41 42 41 H 0.000000 42 H 1.767359 0.000000 Interatomic angles: C1-C2-N3=121.5616 C2-N3-C4=119.0903 N3-C4-C5=121.5384 C2-C1-C6=121.5435 C1-C6-C7=123.0984 C6-C7-Si8=114.8013 C7-Si8-C9=111.7554 C7-Si8-C10=110.3217 C9-Si8-C10=103.8334 C7-Si8-C11=110.271 C9-Si8-C11=109.5964 C10-Si8-C11=110.9109 C6-C7-Si12=113.8856 Si8-C7-Si12=114.286 C7-Si12-C13=114.1514 C7-Si12-C14=108.8768 C13-Si12-C14=104.8541 C7-Si12-C15=111.6248 C13-Si12-C15=105.4663 C14-Si12-C15=111.6899 C2-N3-C16=121.1179 C4-N3-C16=119.7778 C2-C1-H17=117.0943 C6-C1-H17=121.356 C1-C2-H18=121.4475 N3-C2-H18=116.9905 N3-C4-H19=116.7483 C5-C4-H19=121.7133 C4-C5-H20=117.4807 C6-C7-H21=104.6958 Si8-C7-H21=101.6622 Si12-C7-H21=105.7172 Si8-C9-H22=107.7368 Si8-C9-H23=114.0475 H22-C9-H23=106.1549 Si8-C9-H24=113.3886 H22-C9-H24=106.3482 H23-C9-H24=108.6291 Si8-C10-H25=107.9173 Si8-C10-H26=112.9522 H25-C10-H26=106.8767 Si8-C10-H27=113.852 H25-C10-H27=106.9992 H26-C10-H27=107.8607 Si8-C11-H28=109.9098 Si8-C11-H29=111.9558 H28-C11-H29=107.1519 Si8-C11-H30=112.5627 H28-C11-H30=107.3308 H29-C11-H30=107.6743 Si12-C13-H31=106.6146 Si12-C13-H32=113.2379 H31-C13-H32=106.8041 Si12-C13-H33=114.2302 H31-C13-H33=107.1334 H32-C13-H33=108.3767 Si12-C14-H34=108.7189 Si12-C14-H35=110.5936 H34-C14-H35=106.8377 Si12-C14-H36=116.2916 H34-C14-H36=106.7045 H35-C14-H36=107.2433 Si12-C15-H37=116.2459 Si12-C15-H38=110.7265 H37-C15-H38=107.1213 Si12-C15-H39=108.2871 H37-C15-H39=107.0857 H38-C15-H39=106.9503 N3-C16-H40=108.9656 N3-C16-H41=109.0282 H40-C16-H41=110.5977 N3-C16-H42=108.7927 H40-C16-H42=109.4024 H41-C16-H42=110.0203 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.648717 -1.184161 -0.119436 2 6 0 -3.003590 -1.173267 0.054822 3 7 0 -3.707112 -0.033252 0.013055 4 6 0 -3.062774 1.124368 -0.213803 5 6 0 -1.712500 1.164931 -0.396432 6 6 0 -0.929006 -0.002442 -0.350672 7 6 0 0.592950 0.024787 -0.568872 8 14 0 1.481927 1.658851 0.044878 9 6 0 0.751899 3.211042 -0.779178 10 6 0 3.286415 1.666186 -0.499233 11 6 0 1.343875 1.812940 1.913673 12 14 0 1.498536 -1.629808 -0.045035 13 6 0 3.374043 -1.536660 -0.119660 14 6 0 1.031383 -2.997595 -1.268332 15 6 0 1.088706 -2.114434 1.733815 16 6 0 -5.184622 -0.027965 0.244068 17 1 0 -1.164605 -2.128406 -0.086877 18 1 0 -3.550958 -2.075021 0.226557 19 1 0 -3.660973 2.010451 -0.243370 20 1 0 -1.271175 2.112940 -0.579347 21 1 0 0.717266 0.100176 -1.659526 22 1 0 1.551491 3.941132 -0.877188 23 1 0 -0.029848 3.694684 -0.198710 24 1 0 0.376972 3.030482 -1.784825 25 1 0 3.615812 2.701466 -0.551968 26 1 0 3.432984 1.237538 -1.487742 27 1 0 3.951775 1.157058 0.185176 28 1 0 1.792392 2.748232 2.242511 29 1 0 1.865409 1.009184 2.427448 30 1 0 0.311899 1.809897 2.257618 31 1 0 3.741636 -2.554704 0.003728 32 1 0 3.805386 -0.948279 0.682416 33 1 0 3.764332 -1.168009 -1.062292 34 1 0 1.687052 -3.850904 -1.105299 35 1 0 1.193267 -2.666673 -2.293018 36 1 0 0.013842 -3.369954 -1.207486 37 1 0 0.040010 -2.280961 1.956218 38 1 0 1.447764 -1.361171 2.430144 39 1 0 1.615582 -3.038331 1.966189 40 1 0 -5.650919 0.617860 -0.483413 41 1 0 -5.383022 0.322629 1.245689 42 1 0 -5.558435 -1.031540 0.123631 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5548472 0.3048085 0.2266768 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1417.7196396709 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65490020 A.U. after 11 cycles Convg = 0.9338D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000089725 0.000207662 -0.000133667 2 6 -0.000208982 0.000276647 0.000072851 3 7 0.000951591 -0.000390437 -0.000109140 4 6 -0.000113401 -0.000002874 0.000171785 5 6 -0.000288232 0.000406952 -0.000435242 6 6 0.000783631 -0.002394897 0.000257221 7 6 0.001422632 -0.002319775 0.000215328 8 14 0.000811494 0.001272795 -0.000455872 9 6 -0.000081408 -0.000200420 0.000174458 10 6 0.000093187 0.000262689 0.000188316 11 6 -0.000382271 0.000026080 -0.000035601 12 14 0.000045828 0.002274870 0.000033976 13 6 0.000096220 0.000074191 -0.000311928 14 6 -0.000379354 -0.000177778 0.000183008 15 6 0.000973816 0.000830761 0.001151503 16 6 -0.000588133 0.000159005 -0.000004852 17 1 -0.000724530 -0.000707303 -0.000778386 18 1 -0.000051094 -0.000133321 0.000084667 19 1 -0.000053838 0.000117378 -0.000107753 20 1 0.000103806 0.000697098 -0.000332224 21 1 -0.002525353 -0.000489602 -0.000205187 22 1 0.000162845 -0.000325983 0.000073444 23 1 -0.000215109 -0.000131706 0.000138581 24 1 -0.000020152 0.000058891 -0.000276007 25 1 0.000012420 -0.000254789 -0.000062220 26 1 0.000281065 -0.000107150 0.000133239 27 1 -0.000383393 -0.000091265 -0.000063557 28 1 0.000030429 0.000013493 0.000049588 29 1 0.000288286 -0.000035042 0.000249523 30 1 -0.000091702 0.000132487 0.000208770 31 1 0.000110535 0.000098663 -0.000100964 32 1 -0.000052892 0.000228278 -0.000177962 33 1 -0.000013133 -0.000018156 -0.000010821 34 1 -0.000036836 -0.000017063 0.000083576 35 1 0.000070021 -0.000080596 -0.000131694 36 1 -0.000031513 0.000236536 0.000031862 37 1 0.000270401 0.000954537 0.000667882 38 1 -0.000128749 -0.000352861 -0.000271170 39 1 0.000002305 -0.000094070 -0.000149332 40 1 0.000015557 -0.000099267 -0.000118007 41 1 0.000088492 0.000090690 0.000003716 42 1 -0.000154761 0.000004651 0.000098291 ------------------------------------------------------------------- Cartesian Forces: Max 0.002525353 RMS 0.000556685 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000676( 1) 3 N 2 -0.000469( 2) 1 -0.003428( 42) 4 C 3 0.000046( 3) 2 -0.003187( 43) 1 0.006325( 82) 0 5 C 4 0.000762( 4) 3 -0.001046( 44) 2 0.002321( 83) 0 6 C 1 0.000118( 5) 2 -0.002020( 45) 3 0.007750( 84) 0 7 C 6 -0.001301( 6) 1 -0.003044( 46) 2 0.004580( 85) 0 8 Si 7 -0.000018( 7) 6 -0.003878( 47) 1 0.001196( 86) 0 9 C 8 -0.000325( 8) 7 0.000876( 48) 6 0.001471( 87) 0 10 C 8 -0.000224( 9) 7 0.000204( 49) 6 -0.000014( 88) 0 11 C 8 -0.000035( 10) 7 -0.001460( 50) 6 -0.001706( 89) 0 12 Si 7 -0.002133( 11) 6 -0.005634( 51) 1 0.010263( 90) 0 13 C 12 0.000569( 12) 7 -0.000853( 52) 6 -0.001705( 91) 0 14 C 12 0.000239( 13) 7 0.000574( 53) 6 -0.000157( 92) 0 15 C 12 -0.001103( 14) 7 -0.006411( 54) 6 0.005425( 93) 0 16 C 3 -0.000020( 15) 2 -0.001487( 55) 1 -0.000419( 94) 0 17 H 1 0.000990( 16) 2 0.000738( 56) 3 -0.001283( 95) 0 18 H 2 0.000087( 17) 1 0.000093( 57) 6 0.000230( 96) 0 19 H 4 -0.000104( 18) 3 0.000121( 58) 2 -0.000212( 97) 0 20 H 5 0.000246( 19) 4 0.000507( 59) 3 -0.001237( 98) 0 21 H 7 -0.000876( 20) 6 0.000759( 60) 1 -0.004826( 99) 0 22 H 9 0.000082( 21) 8 0.000033( 61) 7 -0.000709( 100) 0 23 H 9 0.000090( 22) 8 -0.000509( 62) 7 -0.000216( 101) 0 24 H 9 -0.000003( 23) 8 -0.000191( 63) 7 -0.000504( 102) 0 25 H 10 0.000056( 24) 8 0.000007( 64) 7 0.000502( 103) 0 26 H 10 -0.000214( 25) 8 -0.000127( 65) 7 0.000459( 104) 0 27 H 10 0.000302( 26) 8 -0.000192( 66) 7 0.000456( 105) 0 28 H 11 0.000001( 27) 8 -0.000010( 67) 7 0.000115( 106) 0 29 H 11 -0.000318( 28) 8 0.000429( 68) 7 -0.000081( 107) 0 30 H 11 0.000183( 29) 8 -0.000345( 69) 7 0.000170( 108) 0 31 H 13 -0.000076( 30) 12 0.000254( 70) 7 0.000209( 109) 0 32 H 13 -0.000163( 31) 12 0.000485( 71) 7 -0.000117( 110) 0 33 H 13 -0.000015( 32) 12 0.000040( 72) 7 -0.000008( 111) 0 34 H 14 -0.000017( 33) 12 0.000064( 73) 7 0.000167( 112) 0 35 H 14 -0.000007( 34) 12 -0.000272( 74) 7 0.000204( 113) 0 36 H 14 0.000065( 35) 12 0.000398( 75) 7 0.000233( 114) 0 37 H 15 0.000553( 36) 12 -0.002173( 76) 7 -0.000050( 115) 0 38 H 15 0.000252( 37) 12 0.000383( 77) 7 -0.000655( 116) 0 39 H 15 0.000083( 38) 12 0.000011( 78) 7 0.000304( 117) 0 40 H 16 -0.000095( 39) 3 -0.000182( 79) 2 -0.000161( 118) 0 41 H 16 -0.000064( 40) 3 0.000046( 80) 2 0.000207( 119) 0 42 H 16 0.000174( 41) 3 0.000093( 81) 2 0.000071( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.010262644 RMS 0.001935324 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 12 out of a maximum of 130 on scan point 19 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 8 9 10 11 12 Trust test= 7.21D-01 RLast= 1.60D-01 DXMaxT set to 1.41D-01 Eigenvalues --- -0.00152 0.00117 0.00299 0.00382 0.00691 Eigenvalues --- 0.00838 0.01483 0.02776 0.03649 0.04183 Eigenvalues --- 0.04960 0.06416 0.07691 0.07797 0.07846 Eigenvalues --- 0.08049 0.08243 0.08268 0.08328 0.08500 Eigenvalues --- 0.08882 0.09086 0.09415 0.09461 0.09709 Eigenvalues --- 0.10540 0.11579 0.13017 0.13570 0.15862 Eigenvalues --- 0.17153 0.17721 0.17836 0.18322 0.18747 Eigenvalues --- 0.18831 0.19529 0.19788 0.19945 0.20172 Eigenvalues --- 0.20637 0.20890 0.21780 0.22065 0.22770 Eigenvalues --- 0.23252 0.24455 0.26582 0.28357 0.29429 Eigenvalues --- 0.29967 0.30198 0.30296 0.30721 0.31190 Eigenvalues --- 0.31635 0.31731 0.31918 0.32380 0.32605 Eigenvalues --- 0.33093 0.33249 0.33344 0.33700 0.33921 Eigenvalues --- 0.34109 0.34221 0.34575 0.35112 0.35159 Eigenvalues --- 0.35579 0.36045 0.36405 0.37247 0.37617 Eigenvalues --- 0.38114 0.38353 0.38394 0.38420 0.38458 Eigenvalues --- 0.38485 0.38509 0.38540 0.38602 0.38622 Eigenvalues --- 0.38676 0.38823 0.39052 0.39288 0.39293 Eigenvalues --- 0.39502 0.39826 0.40172 0.40610 0.40794 Eigenvalues --- 0.41080 0.41173 0.41251 0.41313 0.41611 Eigenvalues --- 0.43064 0.43920 0.45902 0.47262 0.49114 Eigenvalues --- 0.51093 0.51763 0.52656 0.55833 0.56640 Eigenvalues --- 0.61547 0.67293 0.69613 0.76636 0.83437 Eigenvalues --- 1.04407 2.14995 3.48693 24.157121000.00000 RFO step: Lambda=-2.20752671D-03. Quartic linear search produced a step of 0.57850. Maximum step size ( 0.141) exceeded in Quadratic search. -- Step size scaled by 0.093 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.58151 -0.00068 -0.00019 -0.00003 -0.00022 2.58129 r2 2.53274 -0.00047 0.00028 0.00024 0.00052 2.53327 r3 2.54006 0.00005 -0.00032 0.00009 -0.00023 2.53983 r4 2.57602 0.00076 0.00027 -0.00006 0.00021 2.57624 r5 2.65095 0.00012 0.00045 -0.00028 0.00017 2.65112 r6 2.90594 -0.00130 0.00010 -0.00117 -0.00107 2.90487 r7 3.70171 -0.00002 0.00108 0.00099 0.00206 3.70377 r8 3.59610 -0.00032 -0.00043 -0.00111 -0.00155 3.59455 r9 3.56166 -0.00022 0.00044 -0.00145 -0.00101 3.56065 r10 3.55309 -0.00003 0.00018 0.00060 0.00077 3.55386 r11 3.69932 -0.00213 -0.00069 -0.00010 -0.00079 3.69853 r12 3.55136 0.00057 0.00074 0.00024 0.00098 3.55235 r13 3.57829 0.00024 0.00068 0.00067 0.00136 3.57965 r14 3.56910 -0.00110 -0.00055 -0.00085 -0.00140 3.56769 r15 2.82603 -0.00002 0.00002 -0.00005 -0.00003 2.82600 r16 2.00616 0.00099 0.00015 -0.00019 -0.00004 2.00612 r17 2.01968 0.00009 0.00003 0.00008 0.00010 2.01978 r18 2.02109 -0.00010 -0.00005 -0.00010 -0.00014 2.02094 r19 2.00609 0.00025 -0.00039 0.00060 0.00021 2.00630 r20 2.07927 -0.00088 -0.00102 -0.00043 -0.00145 2.07782 r21 2.05449 0.00008 0.00002 0.00030 0.00032 2.05481 r22 2.05449 0.00009 -0.00008 -0.00049 -0.00057 2.05392 r23 2.05668 0.00000 0.00009 0.00012 0.00021 2.05688 r24 2.05545 0.00006 -0.00017 0.00026 0.00009 2.05554 r25 2.05483 -0.00021 0.00004 -0.00038 -0.00034 2.05448 r26 2.04434 0.00030 0.00002 0.00010 0.00012 2.04446 r27 2.05631 0.00000 0.00000 -0.00001 0.00000 2.05631 r28 2.05450 -0.00032 -0.00042 -0.00027 -0.00069 2.05380 r29 2.05562 0.00018 0.00011 0.00006 0.00018 2.05580 r30 2.05864 -0.00008 -0.00013 -0.00007 -0.00020 2.05844 r31 2.04892 -0.00016 -0.00038 -0.00016 -0.00054 2.04838 r32 2.04997 -0.00001 0.00028 0.00006 0.00035 2.05032 r33 2.05678 -0.00002 0.00000 -0.00001 -0.00001 2.05677 r34 2.05772 -0.00001 -0.00004 0.00004 -0.00001 2.05771 r35 2.05080 0.00007 -0.00013 -0.00012 -0.00025 2.05056 r36 2.05012 0.00055 0.00064 0.00016 0.00080 2.05092 r37 2.05381 0.00025 -0.00054 -0.00017 -0.00071 2.05311 r38 2.05727 0.00008 0.00003 0.00014 0.00016 2.05743 r39 2.03859 -0.00010 -0.00017 -0.00026 -0.00043 2.03816 r40 2.04014 -0.00006 0.00009 0.00012 0.00021 2.04035 r41 2.03653 0.00017 0.00008 0.00015 0.00023 2.03676 a1 2.12165 -0.00343 -0.00020 0.00032 0.00011 2.12176 a2 2.07852 -0.00319 0.00002 0.00015 0.00017 2.07869 a3 2.12125 -0.00105 0.00010 -0.00042 -0.00031 2.12093 a4 2.12133 -0.00202 0.00013 -0.00064 -0.00051 2.12083 a5 2.14847 -0.00304 -0.00123 0.00422 0.00299 2.15146 a6 2.00366 -0.00388 0.00075 -0.00740 -0.00665 1.99701 a7 1.95050 0.00088 0.00246 0.00151 0.00396 1.95446 a8 1.92548 0.00020 -0.00167 0.00532 0.00365 1.92913 a9 1.92459 -0.00146 -0.00083 -0.00351 -0.00434 1.92025 a10 1.98768 -0.00563 -0.00025 0.00079 0.00054 1.98822 a11 1.99232 -0.00085 -0.00140 -0.00032 -0.00172 1.99060 a12 1.90026 0.00057 0.00333 0.00046 0.00380 1.90405 a13 1.94822 -0.00641 -0.00285 -0.00142 -0.00427 1.94395 a14 2.11391 -0.00149 -0.00079 -0.00132 -0.00212 2.11179 a15 2.04368 0.00074 0.00040 0.00010 0.00049 2.04418 a16 2.11966 0.00009 0.00031 -0.00004 0.00027 2.11993 a17 2.03764 0.00012 0.00014 0.00020 0.00034 2.03798 a18 2.05043 0.00051 0.00018 0.00074 0.00091 2.05134 a19 1.82729 0.00076 0.00307 0.00102 0.00409 1.83137 a20 1.88036 0.00003 -0.00077 -0.00196 -0.00273 1.87763 a21 1.99050 -0.00051 0.00082 0.00162 0.00244 1.99295 a22 1.97900 -0.00019 -0.00047 -0.00027 -0.00074 1.97827 a23 1.88351 0.00001 0.00101 -0.00171 -0.00070 1.88281 a24 1.97139 -0.00013 -0.00079 0.00004 -0.00076 1.97063 a25 1.98709 -0.00019 0.00020 0.00095 0.00115 1.98824 a26 1.91829 -0.00001 -0.00041 0.00013 -0.00028 1.91801 a27 1.95400 0.00043 0.00204 0.00081 0.00285 1.95685 a28 1.96459 -0.00035 -0.00137 -0.00042 -0.00179 1.96280 a29 1.86078 0.00025 0.00055 0.00029 0.00083 1.86161 a30 1.97637 0.00049 0.00137 0.00064 0.00201 1.97838 a31 1.99369 0.00004 -0.00155 -0.00050 -0.00205 1.99165 a32 1.89750 0.00006 -0.00181 -0.00126 -0.00307 1.89443 a33 1.93022 -0.00027 0.00135 0.00019 0.00154 1.93176 a34 2.02967 0.00040 0.00020 0.00150 0.00170 2.03137 a35 2.02887 -0.00217 -0.00350 -0.00428 -0.00778 2.02109 a36 1.93254 0.00038 0.00183 0.00321 0.00504 1.93759 a37 1.88997 0.00001 0.00132 0.00088 0.00220 1.89217 a38 1.90181 -0.00018 -0.00036 -0.00042 -0.00079 1.90102 a39 1.90290 0.00005 0.00017 0.00023 0.00039 1.90330 a40 1.89879 0.00009 0.00020 0.00025 0.00045 1.89925 d1 0.00706 0.00632 0.00071 -0.00018 0.00054 0.00760 d2 -0.00470 0.00232 -0.00101 0.00008 -0.00093 -0.00563 d3 -0.00018 0.00775 0.00292 0.00025 0.00317 0.00298 d4 3.15524 0.00458 0.00630 0.00334 0.00963 3.16487 d6 5.28846 0.00147 -0.01068 0.00580 -0.00488 5.28358 d7 3.28166 -0.00001 -0.01210 0.00199 -0.01011 3.27155 d8 1.13744 -0.00171 -0.01340 0.00120 -0.01220 1.12524 d10 3.25908 -0.00170 -0.00851 -0.01296 -0.02147 3.23761 d11 1.22125 -0.00016 -0.00786 -0.01014 -0.01800 1.20325 d12 5.34442 0.00543 -0.00326 -0.00793 -0.01119 5.33323 d13 3.17254 -0.00042 0.00165 0.00474 0.00639 3.17893 d14 3.15703 -0.00128 0.00013 -0.00053 -0.00040 3.15663 d15 3.13675 0.00023 0.00081 0.00087 0.00169 3.13844 d16 3.13739 -0.00021 -0.00174 -0.00125 -0.00299 3.13440 d17 3.13272 -0.00124 -0.00392 -0.00190 -0.00582 3.12689 d18 8.02830 -0.00483 0.00432 -0.00510 -0.00078 8.02752 d19 3.69453 -0.00071 -0.02372 -0.02144 -0.04516 3.64938 d20 1.64280 -0.00022 -0.02276 -0.02118 -0.04395 1.59886 d21 5.74368 -0.00050 -0.02435 -0.02256 -0.04691 5.69677 d22 2.70716 0.00050 -0.01056 0.02640 0.01584 2.72300 d23 0.64903 0.00046 -0.01059 0.02728 0.01669 0.66572 d24 4.77736 0.00046 -0.00947 0.02539 0.01593 4.79329 d25 3.19441 0.00012 0.00032 0.00932 0.00963 3.20404 d26 1.11818 -0.00008 -0.00068 0.00867 0.00799 1.12616 d27 5.28140 0.00017 -0.00111 0.00875 0.00764 5.28904 d28 3.32765 0.00021 0.01223 0.01245 0.02468 3.35233 d29 1.28284 -0.00012 0.01055 0.01194 0.02248 1.30533 d30 5.38935 -0.00001 0.01120 0.01178 0.02297 5.41232 d31 2.93760 0.00017 -0.00743 -0.00675 -0.01418 2.92341 d32 0.89551 0.00020 -0.00708 -0.00585 -0.01293 0.88258 d33 5.03884 0.00023 -0.00920 -0.00762 -0.01682 5.02202 d34 1.03516 -0.00005 -0.00431 -0.00257 -0.00688 1.02828 d35 -1.10313 -0.00066 -0.00434 -0.00290 -0.00725 -1.11037 d36 3.13875 0.00030 -0.00646 -0.00426 -0.01072 3.12803 d37 -2.38575 -0.00016 -0.04067 -0.07094 -0.11161 -2.49736 d38 1.78910 0.00021 -0.04042 -0.07027 -0.11068 1.67842 d39 -0.30516 0.00007 -0.04170 -0.07226 -0.11396 -0.41913 d5 9.95817 0.00120 0.01318 -0.00342 0.00976 9.96792 d9 6.02139 0.01026 0.00000 0.00000 0.00000 6.02139 Item Value Threshold Converged? Maximum Force 0.007750 0.002500 NO RMS Force 0.001701 0.001667 NO Maximum Displacement 0.113964 0.010000 NO RMS Displacement 0.020242 0.006667 NO Predicted change in Energy=-2.276683D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.365959( 1) 3 3 N 2 1.340547( 2) 1 121.568( 42) 4 4 C 3 1.344020( 3) 2 119.100( 43) 1 0.435( 82) 0 5 5 C 4 1.363285( 4) 3 121.520( 44) 2 -0.323( 83) 0 6 6 C 1 1.402915( 5) 2 121.514( 45) 3 0.171( 84) 0 7 7 C 6 1.537191( 6) 1 123.270( 46) 2 181.334( 85) 0 8 8 Si 7 1.959952( 7) 6 114.420( 47) 1 571.120( 86) 0 9 9 C 8 1.902155( 8) 7 111.982( 48) 6 302.727( 87) 0 10 10 C 8 1.884216( 9) 7 110.531( 49) 6 187.446( 88) 0 11 11 C 8 1.880622( 10) 7 110.022( 50) 6 64.472( 89) 0 12 12 Si 7 1.957176( 11) 6 113.916( 51) 1 345.000( 90) 0 13 13 C 12 1.879821( 12) 7 114.053( 52) 6 185.502( 91) 0 14 14 C 12 1.894268( 13) 7 109.094( 53) 6 68.941( 92) 0 15 15 C 12 1.887943( 14) 7 111.380( 54) 6 305.572( 93) 0 16 16 C 3 1.495454( 15) 2 120.997( 55) 1 182.139( 94) 0 17 17 H 1 1.061595( 16) 2 117.123( 56) 3 180.862( 95) 0 18 18 H 2 1.068824( 17) 1 121.463( 57) 6 179.819( 96) 0 19 19 H 4 1.069437( 18) 3 116.768( 58) 2 179.588( 97) 0 20 20 H 5 1.061688( 19) 4 117.533( 59) 3 179.158( 98) 0 21 21 H 7 1.099537( 20) 6 104.930( 60) 1 459.943( 99) 0 22 22 H 9 1.087358( 21) 8 107.580( 61) 7 209.094(100) 0 23 23 H 9 1.086887( 22) 8 114.188( 62) 7 91.608(101) 0 24 24 H 9 1.088456( 23) 8 113.346( 63) 7 326.401(102) 0 25 25 H 10 1.087747( 24) 8 107.877( 64) 7 156.016(103) 0 26 26 H 10 1.087186( 25) 8 112.909( 65) 7 38.143(104) 0 27 27 H 10 1.081883( 26) 8 113.918( 66) 7 274.635(105) 0 28 28 H 11 1.088150( 27) 8 109.894( 67) 7 183.578(106) 0 29 29 H 11 1.086825( 28) 8 112.119( 68) 7 64.524(107) 0 30 30 H 11 1.087881( 29) 8 112.460( 69) 7 303.040(108) 0 31 31 H 13 1.089281( 30) 12 106.662( 70) 7 192.074(109) 0 32 32 H 13 1.083957( 31) 12 113.353( 71) 7 74.790(110) 0 33 33 H 13 1.084981( 32) 12 114.113( 72) 7 310.103(111) 0 34 34 H 14 1.088398( 33) 12 108.543( 73) 7 167.499(112) 0 35 35 H 14 1.088893( 34) 12 110.682( 74) 7 50.568(113) 0 36 36 H 14 1.085107( 35) 12 116.389( 75) 7 287.740(114) 0 37 37 H 15 1.085299( 36) 12 115.800( 76) 7 58.916(115) 0 38 38 H 15 1.086457( 37) 12 111.016( 77) 7 -63.620(116) 0 39 39 H 15 1.088747( 38) 12 108.413( 78) 7 179.223(117) 0 40 40 H 16 1.078546( 39) 3 108.920( 79) 2 -143.088(118) 0 41 41 H 16 1.079705( 40) 3 109.051( 80) 2 96.166(119) 0 42 42 H 16 1.077806( 41) 3 108.819( 81) 2 -24.014(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.365959 3 7 0 1.142171 0.000000 2.067750 4 6 0 2.313865 0.008922 1.409389 5 6 0 2.365946 0.011404 0.047101 6 6 0 1.195992 -0.003566 -0.733321 7 6 0 1.243345 0.026209 -2.269494 8 14 0 2.781217 -0.904212 -3.050954 9 6 0 4.433075 -0.210202 -2.412276 10 6 0 2.856665 -0.609727 -4.910485 11 6 0 2.687722 -2.741798 -2.662011 12 14 0 -0.466373 -0.394121 -3.124318 13 6 0 -0.375977 -0.519311 -4.997786 14 6 0 -1.686206 1.017789 -2.797562 15 6 0 -1.149306 -2.047633 -2.521136 16 6 0 1.127722 -0.047849 3.562368 17 1 0 -0.944747 0.014207 -0.483977 18 1 0 -0.911663 0.005596 1.923832 19 1 0 3.201467 0.015462 2.005893 20 1 0 3.325236 0.032414 -0.407324 21 1 0 1.451262 1.074941 -2.526229 22 1 0 5.174768 -0.356077 -3.193915 23 1 0 4.818710 -0.717703 -1.531907 24 1 0 4.403422 0.859504 -2.213313 25 1 0 3.886860 -0.751585 -5.229497 26 1 0 2.576102 0.402660 -5.190363 27 1 0 2.249728 -1.294282 -5.487964 28 1 0 3.573807 -3.246270 -3.042052 29 1 0 1.825995 -3.214869 -3.125496 30 1 0 2.636894 -2.938345 -1.593240 31 1 0 -1.403272 -0.536641 -5.359586 32 1 0 0.094556 -1.431914 -5.345229 33 1 0 0.115870 0.321830 -5.475019 34 1 0 -2.547625 0.888977 -3.450229 35 1 0 -1.239728 1.978102 -3.050833 36 1 0 -2.071653 1.097818 -1.786383 37 1 0 -1.323777 -2.125166 -1.452762 38 1 0 -0.491124 -2.865938 -2.799638 39 1 0 -2.103215 -2.226315 -3.014595 40 1 0 1.927942 0.568978 3.939772 41 1 0 1.253744 -1.070976 3.883451 42 1 0 0.184584 0.338005 3.913472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365959 0.000000 3 N 2.362233 1.340547 0.000000 4 C 2.709323 2.314290 1.344020 0.000000 5 C 2.366442 2.708730 2.362368 1.363285 0.000000 6 C 1.402915 2.416068 2.801591 2.416817 1.406441 7 C 2.587894 3.842279 4.338503 3.831513 2.574308 8 Si 4.226238 5.297347 5.450249 4.576777 3.257107 9 C 5.051278 5.828499 5.562812 4.375407 3.220352 10 C 5.713595 6.922865 7.211590 6.373238 5.020385 11 C 4.672003 5.564696 5.681270 4.927730 3.875945 12 Si 3.183425 4.531602 5.449800 5.333541 4.271344 13 C 5.038740 6.395959 7.245430 6.968943 5.766340 14 C 3.421336 4.605876 5.718993 5.892098 5.052213 15 C 3.445262 4.541279 5.522820 5.627788 4.815856 16 C 3.736912 2.469466 1.495454 2.458756 3.727441 17 H 1.061595 2.077261 3.296474 3.768742 3.353020 18 H 2.128918 1.068824 2.058877 3.266297 3.776887 19 H 3.777993 3.264834 2.060283 1.069437 2.129549 20 H 3.350248 3.768657 3.300427 2.079391 1.061688 21 H 3.105398 4.290780 4.728180 4.167682 2.930833 22 H 6.091478 6.906335 6.638807 5.432163 4.304499 23 H 5.107034 5.668570 5.195149 3.931087 3.006811 24 H 5.002762 5.739344 5.449956 4.267752 3.159123 25 H 6.558979 7.692373 7.832498 6.864946 5.544170 26 H 5.808469 7.055763 7.409353 6.616685 5.256261 27 H 6.070765 7.328895 7.745364 7.019681 5.688169 28 H 5.706527 6.537654 6.523895 5.656770 4.649111 29 H 4.841319 5.817457 6.145959 5.585340 4.556946 30 H 4.257404 4.933957 4.926552 4.219775 3.386022 31 H 5.566176 6.891306 7.869726 7.741690 6.613593 32 H 5.534509 6.862897 7.622344 7.254392 6.026574 33 H 5.485693 6.849524 7.619071 7.233544 5.971014 34 H 4.380041 5.520538 6.697236 6.929970 6.094640 35 H 3.841535 4.995784 5.982159 6.033181 5.144509 36 H 2.947561 3.928640 5.136945 5.534566 4.922828 37 H 2.894691 3.770134 4.794918 5.096929 4.519799 38 H 4.036431 5.080059 5.879857 5.817962 4.954378 39 H 4.297415 5.345020 6.428004 6.639165 5.861294 40 H 4.422951 3.265763 2.108468 2.620198 3.956719 41 H 4.219011 3.009424 2.110973 2.900176 4.138372 42 H 3.932376 2.576459 2.106634 3.303418 4.451273 6 7 8 9 10 6 C 0.000000 7 C 1.537191 0.000000 8 Si 2.948817 1.959952 0.000000 9 C 3.652437 3.201664 1.902155 0.000000 10 C 4.535853 3.159438 1.884216 2.980895 0.000000 11 C 3.666472 3.146769 1.880622 3.085061 3.103209 12 Si 2.938172 1.957176 3.288224 4.954333 3.778818 13 C 4.574138 3.219219 3.729098 5.468764 3.235085 14 C 3.689353 3.137572 4.869924 6.253159 5.267915 15 C 3.588163 3.176307 4.127606 5.878008 4.881022 16 C 4.296460 5.833479 6.870476 6.829941 8.665691 17 H 2.155285 2.824175 4.616890 5.717488 5.868049 18 H 3.391572 4.714708 6.262077 6.885828 7.828590 19 H 3.394935 4.702477 5.156948 4.592167 6.953131 20 H 2.154356 2.793204 2.856923 2.303476 4.572786 21 H 2.107809 1.099537 2.441549 3.248966 3.240052 22 H 4.691423 4.056696 2.459670 1.087358 2.895609 23 H 3.777806 3.725677 2.548268 1.086887 3.908461 24 H 3.636327 3.268581 2.538481 1.088456 3.438871 25 H 5.293005 4.044101 2.447814 2.920304 1.087747 26 H 4.683476 3.232558 2.515364 3.397310 1.087186 27 H 5.038148 3.621471 2.524609 3.924549 1.081883 28 H 4.636742 4.091090 2.472552 3.217557 3.310090 29 H 4.053624 3.402471 2.501427 4.041481 3.321932 30 H 3.380619 3.344828 2.506682 3.367469 4.058926 31 H 5.333166 4.107316 4.793207 6.546460 4.284168 32 H 4.952073 3.592490 3.572158 5.377503 2.914488 33 H 4.874037 3.410862 3.805699 5.319935 2.949314 34 H 4.710933 4.063246 5.636622 7.142528 5.795241 35 H 3.902640 3.253618 4.947295 6.113682 5.189952 36 H 3.605480 3.517237 5.399779 6.664393 6.079806 37 H 3.371650 3.447548 4.571206 6.142402 5.632806 38 H 3.912696 3.413788 3.823577 5.608093 4.555640 39 H 4.585803 4.102256 5.060331 6.866628 5.550511 40 H 4.764594 6.270427 7.195041 6.872505 8.976576 41 H 4.738912 6.250012 7.102602 7.105298 8.950722 42 H 4.767841 6.280705 7.535837 7.639718 9.268249 11 12 13 14 15 11 C 0.000000 12 Si 3.958994 0.000000 13 C 4.447645 1.879821 0.000000 14 C 5.769239 1.894268 2.986697 0.000000 15 C 3.901858 1.887943 3.011246 3.124338 0.000000 16 C 6.959444 6.882791 8.704000 7.035801 6.796544 17 H 5.053140 2.714216 4.580678 2.628615 2.905692 18 H 6.444665 5.083490 6.962132 4.890401 4.902037 19 H 5.445709 6.319800 7.882614 6.925835 6.609053 20 H 3.631293 4.684047 5.922476 5.639039 5.368084 21 H 4.014320 2.488610 3.462518 3.149698 4.063675 22 H 3.487117 5.641699 5.838781 7.008393 6.580875 23 H 3.148842 5.529248 6.247915 6.850383 6.193909 24 H 4.014266 5.110422 5.700620 6.119638 6.275269 25 H 3.462783 4.848732 4.275444 6.332776 5.863270 26 H 4.036414 3.762986 3.098691 4.926576 5.196862 27 H 3.205176 3.711377 2.781219 5.298633 4.574171 28 H 1.088150 4.946168 5.182856 6.775671 4.900600 29 H 1.086825 3.634773 3.952237 5.509854 3.252708 30 H 1.087881 4.295060 5.149762 5.982523 3.998708 31 H 5.373626 2.427862 1.089281 3.010028 3.225585 32 H 3.954740 2.514777 1.083957 3.957621 3.146713 33 H 4.890118 2.525350 1.084981 3.301607 3.992550 34 H 6.419710 2.466611 3.015670 1.088398 3.382631 35 H 6.152520 2.496181 3.282341 1.088893 4.061441 36 H 6.177461 2.567660 3.975365 1.085107 3.359234 37 H 4.234931 2.554556 4.005532 3.437734 1.085299 38 H 3.184244 2.493172 3.217417 4.063442 1.086457 39 H 4.831471 2.459314 3.135325 3.277989 1.088747 40 H 7.424422 7.520749 9.293672 7.658666 7.619674 41 H 6.905868 7.247466 9.046363 7.592245 6.909938 42 H 7.680355 7.105648 8.969935 6.999996 6.991045 16 17 18 19 20 16 C 0.000000 17 H 4.546635 0.000000 18 H 2.616629 2.408052 0.000000 19 H 2.593654 4.836377 4.113960 0.000000 20 H 4.538058 4.270710 4.835941 2.416448 0.000000 21 H 6.199707 3.322170 5.150725 4.972509 3.014698 22 H 7.881685 6.702935 7.960326 5.574044 3.367014 23 H 6.326431 5.903498 6.730711 3.958413 2.014404 24 H 6.701642 5.684017 6.789350 4.467528 2.260125 25 H 9.241482 6.815484 8.646923 7.308146 4.917665 26 H 8.883191 5.890445 7.933092 7.233748 4.855487 27 H 9.204402 6.079202 8.162034 7.666755 5.360014 28 H 7.735089 6.131215 7.440032 6.021568 4.213472 29 H 7.432707 5.008150 6.584974 6.217565 4.492330 30 H 6.100234 4.772439 5.799038 4.690146 3.271944 31 H 9.286878 4.928005 7.320101 8.703948 6.870772 32 H 9.073497 5.177179 7.477844 8.110905 6.079840 33 H 9.101367 5.111755 7.476552 8.098074 6.005442 34 H 7.972600 3.483259 5.686587 7.973980 6.669594 35 H 7.310522 3.245404 5.361502 7.010466 5.622521 36 H 6.337010 2.034795 4.037849 6.584728 5.671270 37 H 5.956226 2.378892 4.013898 6.084605 5.230815 38 H 7.144047 3.723344 5.543801 6.710500 5.356138 39 H 7.644678 3.572955 5.548809 7.640059 6.431781 40 H 1.078546 5.303741 3.527714 2.380784 4.597561 41 H 1.079705 5.008534 3.112571 2.915338 4.890735 42 H 1.077806 4.551680 2.295848 3.583919 5.350360 21 22 23 24 25 21 H 0.000000 22 H 4.044517 0.000000 23 H 3.942329 1.737764 0.000000 24 H 2.976504 1.741893 1.767587 0.000000 25 H 4.071362 2.441051 3.813354 3.458295 0.000000 26 H 2.968979 3.363711 4.434953 3.522873 1.746968 27 H 3.875904 3.833895 4.752105 4.472195 1.743998 28 H 4.841915 3.307469 3.197495 4.269948 3.332623 29 H 4.347645 4.403595 4.210903 4.906702 3.839499 30 H 4.287500 3.958670 3.113732 4.234238 4.423426 31 H 4.332836 6.927723 7.307323 6.750255 5.296095 32 H 4.008956 5.620866 6.113032 5.798778 3.854584 33 H 3.323523 5.590657 6.224586 5.413956 3.928469 34 H 4.108462 7.826316 7.779735 7.060304 6.874579 35 H 2.886578 6.827490 6.802879 5.813591 6.203198 36 H 3.599837 7.523668 7.130075 6.493509 7.125953 37 H 4.369653 6.956463 6.302171 6.502885 6.580364 38 H 4.402061 6.209443 5.866548 6.178938 5.435205 39 H 4.875562 7.516581 7.237908 7.245734 6.554512 40 H 6.503260 7.892217 6.320708 6.638740 9.468724 41 H 6.762246 8.122476 6.493064 7.128658 9.491108 42 H 6.604340 8.711982 7.227848 7.457081 9.924109 26 27 28 29 30 26 H 0.000000 27 H 1.753481 0.000000 28 H 4.350327 3.397931 0.000000 29 H 4.232357 3.073997 1.750084 0.000000 30 H 4.909715 4.245199 1.752621 1.755515 0.000000 31 H 4.092229 3.732949 6.122448 4.753128 6.022996 32 H 3.089938 2.164274 4.549912 3.332270 4.776006 33 H 2.477964 2.676814 5.532450 4.577447 5.661494 34 H 5.432969 5.650980 7.398569 6.006293 6.706418 35 H 4.649749 5.368836 7.103820 6.030852 6.428392 36 H 5.802754 6.172372 7.233189 5.965246 6.204702 37 H 5.963944 5.453729 5.269635 3.729150 4.045727 38 H 5.080076 4.148430 4.089875 2.365793 3.353376 39 H 5.791501 5.092578 5.767984 4.053175 4.999587 40 H 9.154624 9.615481 8.124706 8.015354 6.589244 41 H 9.287321 9.426838 7.620839 7.351809 5.949312 42 H 9.412935 9.763000 8.527202 8.053832 6.860915 31 32 33 34 35 31 H 0.000000 32 H 1.745052 0.000000 33 H 1.748739 1.758670 0.000000 34 H 2.643402 3.994832 3.393470 0.000000 35 H 3.417750 4.321200 3.233815 1.748229 0.000000 36 H 3.985720 4.874155 4.358147 1.743144 1.750952 37 H 4.218175 4.200424 4.923304 3.817426 4.404282 38 H 3.579242 2.979845 4.205707 4.330341 4.907976 39 H 2.973870 3.300473 4.179841 3.176842 4.292324 40 H 9.939689 9.673474 9.590775 8.645531 7.803096 41 H 9.632184 9.308197 9.529723 8.489682 7.974871 42 H 9.448592 9.426784 9.388756 7.873540 7.295212 36 37 38 39 40 36 H 0.000000 37 H 3.325395 0.000000 38 H 4.385900 1.748178 0.000000 39 H 3.543919 1.748449 1.747616 0.000000 40 H 7.004661 6.849198 7.941673 8.510411 0.000000 41 H 6.921629 6.019145 7.136535 7.758029 1.774025 42 H 6.177076 6.094164 7.469114 7.733555 1.758789 41 42 41 H 0.000000 42 H 1.768963 0.000000 Interatomic angles: C1-C2-N3=121.5681 C2-N3-C4=119.1001 N3-C4-C5=121.5205 C2-C1-C6=121.5144 C1-C6-C7=123.2696 C6-C7-Si8=114.4202 C7-Si8-C9=111.9824 C7-Si8-C10=110.5311 C9-Si8-C10=103.8611 C7-Si8-C11=110.0222 C9-Si8-C11=109.2831 C10-Si8-C11=111.0272 C6-C7-Si12=113.9165 Si8-C7-Si12=114.1636 C7-Si12-C13=114.0531 C7-Si12-C14=109.0943 C13-Si12-C14=104.6266 C7-Si12-C15=111.38 C13-Si12-C15=106.1098 C14-Si12-C15=111.3924 C2-N3-C16=120.9966 C4-N3-C16=119.8815 C2-C1-H17=117.1226 C6-C1-H17=121.3593 C1-C2-H18=121.4632 N3-C2-H18=116.9678 N3-C4-H19=116.7676 C5-C4-H19=121.7119 C4-C5-H20=117.5331 C6-C7-H21=104.93 Si8-C7-H21=102.1992 Si12-C7-H21=105.548 Si8-C9-H22=107.5802 Si8-C9-H23=114.1875 H22-C9-H23=106.1169 Si8-C9-H24=113.3463 H22-C9-H24=106.3693 H23-C9-H24=108.6927 Si8-C10-H25=107.8771 Si8-C10-H26=112.9088 H25-C10-H26=106.879 Si8-C10-H27=113.9177 H25-C10-H27=106.9931 H26-C10-H27=107.8801 Si8-C11-H28=109.894 Si8-C11-H29=112.1193 H28-C11-H29=107.1521 Si8-C11-H30=112.4601 H28-C11-H30=107.3019 H29-C11-H30=107.6547 Si12-C13-H31=106.6624 Si12-C13-H32=113.3528 H31-C13-H32=106.8297 Si12-C13-H33=114.113 H31-C13-H33=107.0835 H32-C13-H33=108.3569 Si12-C14-H34=108.5428 Si12-C14-H35=110.6819 H34-C14-H35=106.8231 Si12-C14-H36=116.3889 H34-C14-H36=106.6423 H35-C14-H36=107.2987 Si12-C15-H37=115.7999 Si12-C15-H38=111.0156 H37-C15-H38=107.2129 Si12-C15-H39=108.4132 H37-C15-H39=107.0732 H38-C15-H39=106.917 N3-C16-H40=108.9205 N3-C16-H41=109.0508 H40-C16-H41=110.5656 N3-C16-H42=108.8187 H40-C16-H42=109.2997 H41-C16-H42=110.1514 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.644014 -1.188962 -0.103481 2 6 0 -2.999218 -1.177946 0.067234 3 7 0 -3.704856 -0.039716 0.007458 4 6 0 -3.062407 1.115668 -0.234895 5 6 0 -1.711582 1.156003 -0.414318 6 6 0 -0.925834 -0.008477 -0.346055 7 6 0 0.594135 0.022244 -0.573448 8 14 0 1.473097 1.661035 0.045583 9 6 0 0.739164 3.214538 -0.770607 10 6 0 3.280567 1.682824 -0.486251 11 6 0 1.317624 1.808760 1.913937 12 14 0 1.508785 -1.625718 -0.046025 13 6 0 3.382406 -1.535025 -0.168687 14 6 0 1.018167 -3.014989 -1.236602 15 6 0 1.122593 -2.084520 1.744139 16 6 0 -5.181608 -0.035810 0.243188 17 1 0 -1.157871 -2.131506 -0.055951 18 1 0 -3.545918 -2.078169 0.249170 19 1 0 -3.662315 1.999775 -0.281392 20 1 0 -1.271232 2.100852 -0.615648 21 1 0 0.716084 0.090915 -1.664041 22 1 0 1.526793 3.962531 -0.820566 23 1 0 -0.074017 3.669568 -0.211136 24 1 0 0.408332 3.048603 -1.794205 25 1 0 3.606342 2.720106 -0.519597 26 1 0 3.434027 1.271628 -1.480907 27 1 0 3.944027 1.164731 0.193359 28 1 0 1.750445 2.749477 2.248283 29 1 0 1.843650 1.011628 2.432652 30 1 0 0.282246 1.792360 2.247419 31 1 0 3.751952 -2.554365 -0.064206 32 1 0 3.837299 -0.953401 0.624879 33 1 0 3.746730 -1.159782 -1.119289 34 1 0 1.688861 -3.857797 -1.080224 35 1 0 1.145771 -2.698316 -2.270586 36 1 0 0.008110 -3.399375 -1.139182 37 1 0 0.073752 -2.238896 1.976461 38 1 0 1.495764 -1.328445 2.429327 39 1 0 1.642323 -3.011316 1.981415 40 1 0 -5.639690 0.681073 -0.419761 41 1 0 -5.373338 0.223864 1.273514 42 1 0 -5.570429 -1.018016 0.029279 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5550297 0.3052007 0.2268180 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1418.0728793131 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65508714 A.U. after 12 cycles Convg = 0.4185D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000153867 -0.001034747 -0.000135447 2 6 -0.000236852 0.000344966 0.000068840 3 7 0.001437949 -0.000672303 -0.000103249 4 6 -0.000232510 0.000064209 0.000205218 5 6 -0.000405392 0.000409069 -0.000373084 6 6 0.001275802 0.000254809 0.000365382 7 6 0.000938070 -0.003642584 -0.000363367 8 14 0.000455255 0.000892757 -0.000150381 9 6 0.000027980 -0.000115685 -0.000158863 10 6 0.000130412 0.000184399 0.000206884 11 6 -0.000191761 0.000034517 -0.000074717 12 14 -0.000037572 0.002391788 0.000221229 13 6 0.000038519 0.000038949 -0.000125173 14 6 -0.000223734 -0.000096493 0.000017111 15 6 0.000425781 0.000811655 0.000959406 16 6 -0.000904998 0.000337522 0.000003330 17 1 -0.000652145 -0.000599722 -0.000723288 18 1 -0.000086599 -0.000153375 0.000137246 19 1 -0.000080163 0.000107591 -0.000163493 20 1 -0.000204785 0.000669279 -0.000050491 21 1 -0.001882792 -0.000231495 0.000107608 22 1 0.000168674 -0.000220410 0.000041019 23 1 -0.000019814 -0.000198517 -0.000061163 24 1 -0.000063680 -0.000009180 -0.000131396 25 1 0.000012639 -0.000244474 -0.000085318 26 1 0.000195974 -0.000028041 0.000070105 27 1 -0.000395159 -0.000088856 0.000000171 28 1 0.000047081 0.000024760 0.000033558 29 1 0.000256262 -0.000008067 0.000149847 30 1 -0.000077062 0.000129370 0.000177330 31 1 0.000106433 0.000016551 -0.000114197 32 1 0.000037002 0.000155560 -0.000143958 33 1 0.000065345 0.000003710 0.000000537 34 1 -0.000054809 0.000026703 0.000074552 35 1 0.000047013 -0.000046943 -0.000083009 36 1 -0.000000220 0.000227038 0.000044959 37 1 0.000323879 0.000644939 0.000470705 38 1 -0.000036127 -0.000295907 -0.000185209 39 1 -0.000013443 -0.000027027 -0.000108971 40 1 0.000061249 -0.000194784 -0.000107246 41 1 0.000151424 0.000147634 -0.000012625 42 1 -0.000249260 -0.000009165 0.000099607 ------------------------------------------------------------------- Cartesian Forces: Max 0.003642584 RMS 0.000545657 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000296( 1) 3 N 2 -0.000626( 2) 1 -0.002228( 42) 4 C 3 -0.000609( 3) 2 -0.004066( 43) 1 0.006315( 82) 0 5 C 4 0.000402( 4) 3 -0.001859( 44) 2 0.002278( 83) 0 6 C 1 0.000721( 5) 2 0.000258( 45) 3 0.007305( 84) 0 7 C 6 -0.000774( 6) 1 -0.004836( 46) 2 0.004169( 85) 0 8 Si 7 0.000255( 7) 6 -0.000523( 47) 1 0.000974( 86) 0 9 C 8 -0.000204( 8) 7 0.002127( 48) 6 0.000515( 87) 0 10 C 8 -0.000219( 9) 7 -0.000025( 49) 6 -0.000321( 88) 0 11 C 8 -0.000119( 10) 7 -0.000539( 50) 6 -0.001348( 89) 0 12 Si 7 -0.001868( 11) 6 -0.004275( 51) 1 0.011619( 90) 0 13 C 12 0.000379( 12) 7 -0.001295( 52) 6 -0.000912( 91) 0 14 C 12 0.000241( 13) 7 0.000056( 53) 6 0.000385( 92) 0 15 C 12 -0.000883( 14) 7 -0.004547( 54) 6 0.004550( 93) 0 16 C 3 -0.000017( 15) 2 -0.002328( 55) 1 -0.000617( 94) 0 17 H 1 0.000902( 16) 2 0.000703( 56) 3 -0.001088( 95) 0 18 H 2 0.000145( 17) 1 0.000146( 57) 6 0.000265( 96) 0 19 H 4 -0.000157( 18) 3 0.000185( 58) 2 -0.000195( 97) 0 20 H 5 -0.000150( 19) 4 0.000256( 59) 3 -0.001198( 98) 0 21 H 7 -0.000602( 20) 6 -0.000032( 60) 1 -0.003618( 99) 0 22 H 9 0.000115( 21) 8 0.000097( 61) 7 -0.000493( 100) 0 23 H 9 0.000036( 22) 8 -0.000281( 62) 7 0.000287( 101) 0 24 H 9 -0.000031( 23) 8 -0.000202( 63) 7 -0.000196( 102) 0 25 H 10 0.000069( 24) 8 0.000055( 64) 7 0.000486( 103) 0 26 H 10 -0.000095( 25) 8 -0.000064( 65) 7 0.000350( 104) 0 27 H 10 0.000278( 26) 8 -0.000319( 66) 7 0.000467( 105) 0 28 H 11 0.000015( 27) 8 -0.000054( 67) 7 0.000107( 106) 0 29 H 11 -0.000264( 28) 8 0.000278( 68) 7 0.000038( 107) 0 30 H 11 0.000154( 29) 8 -0.000322( 69) 7 0.000143( 108) 0 31 H 13 -0.000063( 30) 12 0.000292( 70) 7 0.000049( 109) 0 32 H 13 -0.000069( 31) 12 0.000362( 71) 7 -0.000192( 110) 0 33 H 13 0.000032( 32) 12 -0.000024( 72) 7 0.000104( 111) 0 34 H 14 -0.000004( 33) 12 0.000151( 73) 7 0.000122( 112) 0 35 H 14 -0.000003( 34) 12 -0.000173( 74) 7 0.000125( 113) 0 36 H 14 0.000059( 35) 12 0.000346( 75) 7 0.000271( 114) 0 37 H 15 0.000365( 36) 12 -0.001573( 76) 7 -0.000265( 115) 0 38 H 15 0.000248( 37) 12 0.000273( 77) 7 -0.000401( 116) 0 39 H 15 0.000066( 38) 12 -0.000059( 78) 7 0.000171( 117) 0 40 H 16 -0.000103( 39) 3 -0.000146( 79) 2 -0.000372( 118) 0 41 H 16 -0.000126( 40) 3 0.000048( 80) 2 0.000325( 119) 0 42 H 16 0.000247( 41) 3 0.000048( 81) 2 0.000197( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.011619102 RMS 0.001838436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 13 out of a maximum of 130 on scan point 19 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 10 11 12 13 Trust test= 8.21D-01 RLast= 2.22D-01 DXMaxT set to 2.00D-01 Maximum step size ( 0.200) exceeded in linear search. -- Step size scaled by 0.901 Quartic linear search produced a step of 0.90575. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.58129 -0.00030 -0.00020 0.00000 -0.00020 2.58109 r2 2.53327 -0.00063 0.00047 0.00000 0.00047 2.53374 r3 2.53983 -0.00061 -0.00021 0.00000 -0.00021 2.53962 r4 2.57624 0.00040 0.00019 0.00000 0.00019 2.57643 r5 2.65112 0.00072 0.00016 0.00000 0.00016 2.65128 r6 2.90487 -0.00077 -0.00097 0.00000 -0.00097 2.90390 r7 3.70377 0.00025 0.00187 0.00000 0.00187 3.70564 r8 3.59455 -0.00020 -0.00140 0.00000 -0.00140 3.59315 r9 3.56065 -0.00022 -0.00092 0.00000 -0.00092 3.55974 r10 3.55386 -0.00012 0.00070 0.00000 0.00070 3.55456 r11 3.69853 -0.00187 -0.00072 0.00000 -0.00072 3.69781 r12 3.55235 0.00038 0.00089 0.00000 0.00089 3.55324 r13 3.57965 0.00024 0.00123 0.00000 0.00123 3.58088 r14 3.56769 -0.00088 -0.00127 0.00000 -0.00127 3.56642 r15 2.82600 -0.00002 -0.00003 0.00000 -0.00003 2.82597 r16 2.00612 0.00090 -0.00003 0.00000 -0.00003 2.00609 r17 2.01978 0.00014 0.00009 0.00000 0.00009 2.01988 r18 2.02094 -0.00016 -0.00013 0.00000 -0.00013 2.02081 r19 2.00630 -0.00015 0.00019 0.00000 0.00019 2.00649 r20 2.07782 -0.00060 -0.00131 0.00000 -0.00131 2.07651 r21 2.05481 0.00012 0.00029 0.00000 0.00029 2.05510 r22 2.05392 0.00004 -0.00052 0.00000 -0.00052 2.05340 r23 2.05688 -0.00003 0.00019 0.00000 0.00019 2.05707 r24 2.05554 0.00007 0.00008 0.00000 0.00008 2.05563 r25 2.05448 -0.00009 -0.00031 0.00000 -0.00031 2.05417 r26 2.04446 0.00028 0.00011 0.00000 0.00011 2.04457 r27 2.05631 0.00002 0.00000 0.00000 0.00000 2.05630 r28 2.05380 -0.00026 -0.00063 0.00000 -0.00063 2.05317 r29 2.05580 0.00015 0.00016 0.00000 0.00016 2.05596 r30 2.05844 -0.00006 -0.00018 0.00000 -0.00018 2.05826 r31 2.04838 -0.00007 -0.00048 0.00000 -0.00048 2.04790 r32 2.05032 0.00003 0.00031 0.00000 0.00031 2.05063 r33 2.05677 0.00000 -0.00001 0.00000 -0.00001 2.05677 r34 2.05771 0.00000 -0.00001 0.00000 -0.00001 2.05771 r35 2.05056 0.00006 -0.00023 0.00000 -0.00023 2.05033 r36 2.05092 0.00037 0.00072 0.00000 0.00072 2.05164 r37 2.05311 0.00025 -0.00064 0.00000 -0.00064 2.05247 r38 2.05743 0.00007 0.00015 0.00000 0.00015 2.05758 r39 2.03816 -0.00010 -0.00039 0.00000 -0.00039 2.03777 r40 2.04035 -0.00013 0.00019 0.00000 0.00019 2.04054 r41 2.03676 0.00025 0.00021 0.00000 0.00021 2.03697 a1 2.12176 -0.00223 0.00010 0.00000 0.00010 2.12187 a2 2.07869 -0.00407 0.00016 0.00000 0.00016 2.07884 a3 2.12093 -0.00186 -0.00028 0.00000 -0.00028 2.12065 a4 2.12083 0.00026 -0.00046 0.00000 -0.00046 2.12037 a5 2.15146 -0.00484 0.00271 0.00000 0.00271 2.15417 a6 1.99701 -0.00052 -0.00602 0.00000 -0.00602 1.99099 a7 1.95446 0.00213 0.00359 0.00000 0.00359 1.95805 a8 1.92913 -0.00002 0.00331 0.00000 0.00331 1.93244 a9 1.92025 -0.00054 -0.00393 0.00000 -0.00393 1.91632 a10 1.98822 -0.00427 0.00049 0.00000 0.00049 1.98871 a11 1.99060 -0.00130 -0.00155 0.00000 -0.00155 1.98905 a12 1.90405 0.00006 0.00344 0.00000 0.00344 1.90749 a13 1.94395 -0.00455 -0.00387 0.00000 -0.00387 1.94008 a14 2.11179 -0.00233 -0.00192 0.00000 -0.00192 2.10987 a15 2.04418 0.00070 0.00045 0.00000 0.00045 2.04462 a16 2.11993 0.00015 0.00025 0.00000 0.00025 2.12018 a17 2.03798 0.00018 0.00031 0.00000 0.00031 2.03828 a18 2.05134 0.00026 0.00083 0.00000 0.00083 2.05217 a19 1.83137 -0.00003 0.00370 0.00000 0.00370 1.83508 a20 1.87763 0.00010 -0.00248 0.00000 -0.00248 1.87515 a21 1.99295 -0.00028 0.00221 0.00000 0.00221 1.99516 a22 1.97827 -0.00020 -0.00067 0.00000 -0.00067 1.97760 a23 1.88281 0.00005 -0.00063 0.00000 -0.00063 1.88218 a24 1.97063 -0.00006 -0.00069 0.00000 -0.00069 1.96994 a25 1.98824 -0.00032 0.00104 0.00000 0.00104 1.98928 a26 1.91801 -0.00005 -0.00025 0.00000 -0.00025 1.91776 a27 1.95685 0.00028 0.00258 0.00000 0.00258 1.95944 a28 1.96280 -0.00032 -0.00162 0.00000 -0.00162 1.96118 a29 1.86161 0.00029 0.00075 0.00000 0.00075 1.86236 a30 1.97838 0.00036 0.00182 0.00000 0.00182 1.98020 a31 1.99165 -0.00002 -0.00185 0.00000 -0.00185 1.98979 a32 1.89443 0.00015 -0.00278 0.00000 -0.00278 1.89165 a33 1.93176 -0.00017 0.00140 0.00000 0.00140 1.93316 a34 2.03137 0.00035 0.00154 0.00000 0.00154 2.03291 a35 2.02109 -0.00157 -0.00705 0.00000 -0.00705 2.01404 a36 1.93759 0.00027 0.00457 0.00000 0.00457 1.94216 a37 1.89217 -0.00006 0.00199 0.00000 0.00199 1.89416 a38 1.90102 -0.00015 -0.00071 0.00000 -0.00071 1.90031 a39 1.90330 0.00005 0.00036 0.00000 0.00036 1.90365 a40 1.89925 0.00005 0.00041 0.00000 0.00041 1.89966 d1 0.00760 0.00631 0.00049 0.00000 0.00049 0.00808 d2 -0.00563 0.00228 -0.00084 0.00000 -0.00084 -0.00647 d3 0.00298 0.00731 0.00287 0.00000 0.00287 0.00585 d4 3.16487 0.00417 0.00873 0.00000 0.00873 3.17360 d6 5.28358 0.00052 -0.00442 0.00000 -0.00442 5.27916 d7 3.27155 -0.00032 -0.00916 0.00000 -0.00916 3.26240 d8 1.12524 -0.00135 -0.01105 0.00000 -0.01105 1.11419 d10 3.23761 -0.00091 -0.01945 0.00000 -0.01945 3.21817 d11 1.20325 0.00038 -0.01630 0.00000 -0.01630 1.18695 d12 5.33323 0.00455 -0.01014 0.00000 -0.01014 5.32310 d13 3.17893 -0.00062 0.00579 0.00000 0.00579 3.18471 d14 3.15663 -0.00109 -0.00036 0.00000 -0.00036 3.15627 d15 3.13844 0.00027 0.00153 0.00000 0.00153 3.13996 d16 3.13440 -0.00020 -0.00271 0.00000 -0.00271 3.13168 d17 3.12689 -0.00120 -0.00527 0.00000 -0.00527 3.12162 d18 8.02752 -0.00362 -0.00071 0.00000 -0.00071 8.02681 d19 3.64938 -0.00049 -0.04090 0.00000 -0.04090 3.60848 d20 1.59886 0.00029 -0.03980 0.00000 -0.03980 1.55905 d21 5.69677 -0.00020 -0.04249 0.00000 -0.04249 5.65428 d22 2.72300 0.00049 0.01435 0.00000 0.01435 2.73734 d23 0.66572 0.00035 0.01512 0.00000 0.01512 0.68084 d24 4.79329 0.00047 0.01443 0.00000 0.01443 4.80772 d25 3.20404 0.00011 0.00872 0.00000 0.00872 3.21277 d26 1.12616 0.00004 0.00724 0.00000 0.00724 1.13340 d27 5.28904 0.00014 0.00692 0.00000 0.00692 5.29596 d28 3.35233 0.00005 0.02235 0.00000 0.02235 3.37468 d29 1.30533 -0.00019 0.02037 0.00000 0.02037 1.32569 d30 5.41232 0.00010 0.02081 0.00000 0.02081 5.43313 d31 2.92341 0.00012 -0.01285 0.00000 -0.01285 2.91057 d32 0.88258 0.00013 -0.01171 0.00000 -0.01171 0.87087 d33 5.02202 0.00027 -0.01523 0.00000 -0.01523 5.00679 d34 1.02828 -0.00027 -0.00623 0.00000 -0.00623 1.02205 d35 -1.11037 -0.00040 -0.00656 0.00000 -0.00656 -1.11693 d36 3.12803 0.00017 -0.00971 0.00000 -0.00971 3.11832 d37 -2.49736 -0.00037 -0.10109 0.00000 -0.10109 -2.59844 d38 1.67842 0.00033 -0.10025 0.00000 -0.10025 1.57817 d39 -0.41913 0.00020 -0.10322 0.00000 -0.10322 -0.52235 d5 9.96792 0.00097 0.00884 0.00000 0.00884 9.97676 d9 6.02139 0.01162 0.00000 0.00000 0.00000 6.02139 Item Value Threshold Converged? Maximum Force 0.007305 0.002500 NO RMS Force 0.001508 0.001667 YES Maximum Displacement 0.103223 0.010000 NO RMS Displacement 0.018334 0.006667 NO Predicted change in Energy=-6.366324D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.365853( 1) 3 3 N 2 1.340798( 2) 1 121.574( 42) 4 4 C 3 1.343908( 3) 2 119.109( 43) 1 0.463( 82) 0 5 5 C 4 1.363388( 4) 3 121.504( 44) 2 -0.371( 83) 0 6 6 C 1 1.402997( 5) 2 121.488( 45) 3 0.335( 84) 0 7 7 C 6 1.536676( 6) 1 123.425( 46) 2 181.834( 85) 0 8 8 Si 7 1.960941( 7) 6 114.075( 47) 1 571.626( 86) 0 9 9 C 8 1.901414( 8) 7 112.188( 48) 6 302.474( 87) 0 10 10 C 8 1.883731( 9) 7 110.721( 49) 6 186.922( 88) 0 11 11 C 8 1.880994( 10) 7 109.797( 50) 6 63.839( 89) 0 12 12 Si 7 1.956797( 11) 6 113.944( 51) 1 345.000( 90) 0 13 13 C 12 1.880292( 12) 7 113.964( 52) 6 184.387( 91) 0 14 14 C 12 1.894919( 13) 7 109.291( 53) 6 68.007( 92) 0 15 15 C 12 1.887270( 14) 7 111.158( 54) 6 304.991( 93) 0 16 16 C 3 1.495439( 15) 2 120.887( 55) 1 182.471( 94) 0 17 17 H 1 1.061577( 16) 2 117.148( 56) 3 180.841( 95) 0 18 18 H 2 1.068874( 17) 1 121.477( 57) 6 179.907( 96) 0 19 19 H 4 1.069368( 18) 3 116.785( 58) 2 179.432( 97) 0 20 20 H 5 1.061788( 19) 4 117.581( 59) 3 178.856( 98) 0 21 21 H 7 1.098844( 20) 6 105.142( 60) 1 459.903( 99) 0 22 22 H 9 1.087509( 21) 8 107.438( 61) 7 206.751(100) 0 23 23 H 9 1.086613( 22) 8 114.314( 62) 7 89.327(101) 0 24 24 H 9 1.088555( 23) 8 113.308( 63) 7 323.966(102) 0 25 25 H 10 1.087791( 24) 8 107.841( 64) 7 156.838(103) 0 26 26 H 10 1.087021( 25) 8 112.869( 65) 7 39.009(104) 0 27 27 H 10 1.081941( 26) 8 113.977( 66) 7 275.462(105) 0 28 28 H 11 1.088149( 27) 8 109.880( 67) 7 184.078(106) 0 29 29 H 11 1.086492( 28) 8 112.267( 68) 7 64.939(107) 0 30 30 H 11 1.087966( 29) 8 112.367( 69) 7 303.436(108) 0 31 31 H 13 1.089186( 30) 12 106.706( 70) 7 193.355(109) 0 32 32 H 13 1.083700( 31) 12 113.457( 71) 7 75.957(110) 0 33 33 H 13 1.085147( 32) 12 114.007( 72) 7 311.296(111) 0 34 34 H 14 1.088395( 33) 12 108.383( 73) 7 166.763(112) 0 35 35 H 14 1.088891( 34) 12 110.762( 74) 7 49.897(113) 0 36 36 H 14 1.084988( 35) 12 116.477( 75) 7 286.868(114) 0 37 37 H 15 1.085681( 36) 12 115.396( 76) 7 58.559(115) 0 38 38 H 15 1.086119( 37) 12 111.277( 77) 7 -63.996(116) 0 39 39 H 15 1.088826( 38) 12 108.527( 78) 7 178.667(117) 0 40 40 H 16 1.078340( 39) 3 108.880( 79) 2 -148.880(118) 0 41 41 H 16 1.079806( 40) 3 109.071( 80) 2 90.422(119) 0 42 42 H 16 1.077916( 41) 3 108.842( 81) 2 -29.929(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.365853 3 7 0 1.142312 0.000000 2.067894 4 6 0 2.314077 0.009490 1.409893 5 6 0 2.366133 0.011573 0.047501 6 6 0 1.196384 -0.006997 -0.732813 7 6 0 1.248898 0.033736 -2.268052 8 14 0 2.778245 -0.919078 -3.041703 9 6 0 4.439030 -0.254989 -2.396602 10 6 0 2.869358 -0.634365 -4.901563 11 6 0 2.655002 -2.752887 -2.641588 12 14 0 -0.460412 -0.367250 -3.132069 13 6 0 -0.367795 -0.445851 -5.008433 14 6 0 -1.684838 1.035025 -2.778341 15 6 0 -1.143242 -2.028615 -2.552932 16 6 0 1.124998 -0.055322 3.562209 17 1 0 -0.944520 0.013861 -0.484392 18 1 0 -0.911559 0.006817 1.923979 19 1 0 3.201626 0.018599 2.006318 20 1 0 3.324992 0.038030 -0.407784 21 1 0 1.464536 1.081297 -2.520187 22 1 0 5.187647 -0.452065 -3.160415 23 1 0 4.795229 -0.742420 -1.493130 24 1 0 4.439483 0.821758 -2.236698 25 1 0 3.896760 -0.805999 -5.215053 26 1 0 2.618634 0.384452 -5.185756 27 1 0 2.246390 -1.303747 -5.479866 28 1 0 3.538635 -3.271710 -3.007763 29 1 0 1.792573 -3.219351 -3.109659 30 1 0 2.590735 -2.939807 -1.571728 31 1 0 -1.393920 -0.432094 -5.373405 32 1 0 0.085681 -1.357218 -5.380153 33 1 0 0.142007 0.398417 -5.461046 34 1 0 -2.537445 0.922675 -3.445455 35 1 0 -1.237545 2.002917 -2.999241 36 1 0 -2.084420 1.085658 -1.770884 37 1 0 -1.309336 -2.116534 -1.483639 38 1 0 -0.491892 -2.846526 -2.846901 39 1 0 -2.102271 -2.197305 -3.040116 40 1 0 1.982262 0.477948 3.941075 41 1 0 1.151469 -1.087770 3.877378 42 1 0 0.225652 0.420735 3.917804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365853 0.000000 3 N 2.362427 1.340798 0.000000 4 C 2.709768 2.314516 1.343908 0.000000 5 C 2.366638 2.708647 2.362172 1.363388 0.000000 6 C 1.402997 2.415737 2.801238 2.416754 1.406253 7 C 2.589390 3.842674 4.337387 3.829161 2.571087 8 Si 4.220818 5.290547 5.443249 4.571039 3.252557 9 C 5.051109 5.824609 5.555636 4.367468 3.215835 10 C 5.714976 6.922148 7.208220 6.368467 5.016344 11 C 4.648162 5.539585 5.660904 4.915430 3.867413 12 Si 3.186959 4.536315 5.453734 5.335649 4.271128 13 C 5.041672 6.400435 7.249386 6.970989 5.765940 14 C 3.410152 4.591764 5.705265 5.880847 5.044126 15 C 3.455394 4.558416 5.539952 5.640117 4.820823 16 C 3.736043 2.468332 1.495439 2.459791 3.728010 17 H 1.061577 2.077430 3.296851 3.769190 3.353109 18 H 2.129009 1.068874 2.058918 3.266347 3.776831 19 H 3.778368 3.265111 2.060318 1.069368 2.129569 20 H 3.350120 3.768660 3.300684 2.080075 1.061788 21 H 3.108924 4.291314 4.724777 4.161252 2.924074 22 H 6.091327 6.899503 6.626033 5.418316 4.297281 23 H 5.076893 5.631979 5.155180 3.892175 2.973644 24 H 5.038562 5.776042 5.484171 4.298227 3.189474 25 H 6.559813 7.690429 7.828022 6.860016 5.541274 26 H 5.822123 7.066019 7.412339 6.613316 5.252597 27 H 6.064236 7.321877 7.738697 7.014126 5.682974 28 H 5.680903 6.508036 6.496826 5.637509 4.635661 29 H 4.821569 5.797219 6.131404 5.578866 4.553626 30 H 4.221931 4.897321 4.897677 4.202970 3.373869 31 H 5.568052 6.895456 7.873507 7.743215 6.612190 32 H 5.549363 6.881713 7.644077 7.275876 6.044294 33 H 5.477402 6.839989 7.605543 7.216576 5.953191 34 H 4.377341 5.517122 6.692455 6.924275 6.089001 35 H 3.812957 4.959560 5.945692 6.002353 5.121970 36 H 2.942701 3.919512 5.130952 5.533739 4.926216 37 H 2.897458 3.783343 4.806629 5.101140 4.514676 38 H 4.055800 5.108029 5.910037 5.843851 4.971378 39 H 4.300000 5.353527 6.437953 6.646553 5.863374 40 H 4.437327 3.284748 2.107786 2.595465 3.940150 41 H 4.188458 2.969324 2.111293 2.940088 4.165564 42 H 3.946787 2.596227 2.107001 3.289416 4.441657 6 7 8 9 10 6 C 0.000000 7 C 1.536676 0.000000 8 Si 2.943662 1.960941 0.000000 9 C 3.653004 3.205749 1.901414 0.000000 10 C 4.535516 3.163484 1.883731 2.980374 0.000000 11 C 3.648410 3.143553 1.880994 3.079329 3.105088 12 Si 2.937888 1.956797 3.286576 4.955608 3.780189 13 C 4.573857 3.217668 3.740259 5.473906 3.244397 14 C 3.683943 3.141621 4.879241 6.269898 5.294869 15 C 3.587983 3.171243 4.104636 5.859348 4.853963 16 C 4.295887 5.832257 6.862284 6.821297 8.661034 17 H 2.155370 2.827175 4.611853 5.719391 5.871734 18 H 3.391484 4.716081 6.255392 6.882206 7.829078 19 H 3.394774 4.699321 5.151796 4.581673 6.946624 20 H 2.153750 2.787612 2.855261 2.298334 4.566593 21 H 2.109738 1.098844 2.449349 3.263211 3.253916 22 H 4.692708 4.067685 2.457114 1.087509 2.905046 23 H 3.751081 3.712059 2.549021 1.086613 3.916385 24 H 3.669631 3.286608 2.537371 1.088555 3.418639 25 H 5.293478 4.049833 2.446899 2.922556 1.087791 26 H 4.690920 3.242249 2.514285 3.391476 1.087021 27 H 5.031757 3.619337 2.524972 3.926077 1.081941 28 H 4.617346 4.088525 2.472696 3.206998 3.315117 29 H 4.040304 3.403889 2.503483 4.037280 3.324536 30 H 3.354007 3.335768 2.505859 3.362270 4.059618 31 H 5.331555 4.104230 4.804264 6.551032 4.294075 32 H 4.965333 3.601805 3.593080 5.391488 2.915549 33 H 4.861302 3.399032 3.812974 5.318098 2.969529 34 H 4.707887 4.063605 5.640180 7.152496 5.811897 35 H 3.885931 3.254952 4.966530 6.138795 5.238390 36 H 3.610424 3.530542 5.411050 6.689115 6.107335 37 H 3.360434 3.432714 4.535392 6.110856 5.598259 38 H 3.922062 3.414868 3.800895 5.588634 4.518107 39 H 4.582818 4.099263 5.045127 6.853855 5.533973 40 H 4.764243 6.268047 7.165505 6.836597 8.956363 41 H 4.735393 6.247685 7.109749 7.131929 8.956926 42 H 4.770065 6.281848 7.532965 7.621081 9.267343 11 12 13 14 15 11 C 0.000000 12 Si 3.954446 0.000000 13 C 4.479026 1.880292 0.000000 14 C 5.762048 1.894919 2.983439 0.000000 15 C 3.867698 1.887270 3.022573 3.119299 0.000000 16 C 6.935767 6.886522 8.708435 7.020442 6.814231 17 H 5.026425 2.718418 4.583764 2.617833 2.913770 18 H 6.417221 5.089900 6.968423 4.875139 4.923352 19 H 5.439022 6.321584 7.884365 6.914016 6.622366 20 H 3.637030 4.681374 5.919188 5.631335 5.370084 21 H 4.016580 2.485581 3.446880 3.160276 4.058711 22 H 3.460817 5.648767 5.854754 7.041908 6.552458 23 H 3.153014 5.518028 6.253168 6.841224 6.167894 24 H 4.015768 5.120977 5.692035 6.151924 6.276261 25 H 3.457609 4.849358 4.284720 6.362482 5.829520 26 H 4.039432 3.776667 3.104771 4.973808 5.187135 27 H 3.212911 3.703506 2.791450 5.312499 4.536737 28 H 1.088149 4.944059 5.219995 6.773867 4.865401 29 H 1.086492 3.634684 3.995602 5.504714 3.216646 30 H 1.087966 4.285115 5.175293 5.961186 3.966815 31 H 5.407650 2.428833 1.089186 2.995235 3.250660 32 H 4.006126 2.516374 1.083700 3.953099 3.155029 33 H 4.918863 2.524538 1.085147 3.307498 3.999935 34 H 6.412291 2.464992 3.003855 1.088395 3.383861 35 H 6.156095 2.497853 3.284780 1.088891 4.057257 36 H 6.160737 2.569274 3.971655 1.084988 3.346059 37 H 4.178727 2.549115 4.012711 3.427766 1.085681 38 H 3.154974 2.495821 3.232780 4.061313 1.086119 39 H 4.806157 2.460336 3.154405 3.269669 1.088826 40 H 7.363581 7.530630 9.298918 7.675188 7.630450 41 H 6.894210 7.228392 9.037580 7.539860 6.892008 42 H 7.681096 7.126873 8.987817 6.990399 7.052915 16 17 18 19 20 16 C 0.000000 17 H 4.545621 0.000000 18 H 2.614426 2.408607 0.000000 19 H 2.595889 4.836754 4.114026 0.000000 20 H 4.539772 4.270267 4.835954 2.417330 0.000000 21 H 6.196993 3.329780 5.152761 4.963472 3.001990 22 H 7.864870 6.706837 7.953738 5.555262 3.359562 23 H 6.284835 5.876583 6.693685 3.919804 1.987128 24 H 6.736646 5.719332 6.827079 4.492275 2.280624 25 H 9.235069 6.818308 8.645599 7.301464 4.914178 26 H 8.885451 5.910688 7.946899 7.224934 4.842311 27 H 9.196478 6.072294 8.155191 7.661856 5.356283 28 H 7.702943 6.104184 7.407769 6.006723 4.214252 29 H 7.414214 4.983710 6.561860 6.216348 4.500997 30 H 6.068438 4.733337 5.759221 4.682709 3.280459 31 H 9.291507 4.929836 7.326468 8.705313 6.866334 32 H 9.096205 5.187451 7.497028 8.134000 6.096254 33 H 9.087975 5.108377 7.470070 8.078804 5.983037 34 H 7.967266 3.482994 5.684463 7.967191 6.661697 35 H 7.271216 3.219732 5.322479 6.978494 5.602961 36 H 6.328039 2.025631 4.023868 6.583932 5.676029 37 H 5.969519 2.381212 4.034688 6.089940 5.222701 38 H 7.175085 3.737397 5.574853 6.738305 5.370154 39 H 7.654675 3.572305 5.560413 7.649056 6.432813 40 H 1.078340 5.325993 3.558770 2.332624 4.572639 41 H 1.079806 4.963043 3.044663 2.987986 4.935001 42 H 1.077916 4.573203 2.332363 3.559763 5.335080 21 22 23 24 25 21 H 0.000000 22 H 4.077088 0.000000 23 H 3.933739 1.737278 0.000000 24 H 2.999673 1.742305 1.768078 0.000000 25 H 4.091443 2.452182 3.829360 3.437258 0.000000 26 H 2.987105 3.376625 4.432030 3.493376 1.746894 27 H 3.880648 3.841381 4.765053 4.454837 1.744019 28 H 4.846472 3.270006 3.204754 4.261754 3.328680 29 H 4.353236 4.380294 4.214771 4.909048 3.832043 30 H 4.282193 3.931506 3.113596 4.243751 4.419576 31 H 4.313001 6.943684 7.311525 6.740895 5.306239 32 H 4.003374 5.637074 6.137326 5.795243 3.854274 33 H 3.296068 5.610232 6.220799 5.389243 3.950861 34 H 4.110613 7.851637 7.768669 7.081582 6.893388 35 H 2.894843 6.880116 6.797029 5.848526 6.257868 36 H 3.627198 7.561637 7.123804 6.545834 7.156478 37 H 4.358316 6.913235 6.257314 6.499967 6.537919 38 H 4.400244 6.171620 5.849239 6.176335 5.388150 39 H 4.872543 7.496882 7.217019 7.249467 6.531038 40 H 6.509991 7.846692 6.239605 6.657404 9.441849 41 H 6.762522 8.137898 6.499124 7.199948 9.502016 42 H 6.589302 8.688173 7.177198 7.469611 9.919223 26 27 28 29 30 26 H 0.000000 27 H 1.753591 0.000000 28 H 4.354030 3.413806 0.000000 29 H 4.240277 3.081131 1.749816 0.000000 30 H 4.910466 4.250743 1.752390 1.755119 0.000000 31 H 4.099091 3.744725 6.163585 4.800738 6.051351 32 H 3.080106 2.163670 4.606127 3.396493 4.825349 33 H 2.491919 2.706685 5.570055 4.619701 5.680388 34 H 5.468408 5.655163 7.396161 6.001517 6.687889 35 H 4.719152 5.406045 7.115733 6.038699 6.412803 36 H 5.854209 6.182372 7.220476 5.946133 6.172610 37 H 5.948911 5.410512 5.211545 3.671782 3.986990 38 H 5.058145 4.100105 4.056082 2.329554 3.337268 39 H 5.792770 5.065736 5.742405 4.027311 4.973106 40 H 9.149468 9.591577 8.047894 7.963596 6.514775 41 H 9.298409 9.423562 7.607452 7.333031 5.932477 42 H 9.412890 9.765932 8.519008 8.067882 6.857246 31 32 33 34 35 31 H 0.000000 32 H 1.745026 0.000000 33 H 1.748285 1.758400 0.000000 34 H 2.619168 3.977658 3.393659 0.000000 35 H 3.404466 4.325526 3.246239 1.748076 0.000000 36 H 3.969700 4.868655 4.364238 1.742407 1.751406 37 H 4.239666 4.207785 4.924545 3.820179 4.389998 38 H 3.609205 2.994829 4.214884 4.330062 4.908799 39 H 3.010310 3.311895 4.199459 3.176153 4.288506 40 H 9.949187 9.687629 9.580854 8.671007 7.801326 41 H 9.616959 9.322574 9.509676 8.442384 7.908705 42 H 9.469789 9.467456 9.379250 7.880624 7.244982 36 37 38 39 40 36 H 0.000000 37 H 3.307159 0.000000 38 H 4.376760 1.749167 0.000000 39 H 3.519817 1.748683 1.747038 0.000000 40 H 7.038018 6.855179 7.952999 8.519239 0.000000 41 H 6.862771 5.987856 7.142113 7.724611 1.773626 42 H 6.175737 6.161941 7.546595 7.790123 1.757696 41 42 41 H 0.000000 42 H 1.770412 0.000000 Interatomic angles: C1-C2-N3=121.574 C2-N3-C4=119.109 N3-C4-C5=121.5042 C2-C1-C6=121.488 C1-C6-C7=123.4247 C6-C7-Si8=114.0751 C7-Si8-C9=112.188 C7-Si8-C10=110.7207 C9-Si8-C10=103.883 C7-Si8-C11=109.7968 C9-Si8-C11=108.9995 C10-Si8-C11=111.1334 C6-C7-Si12=113.9444 Si8-C7-Si12=114.0474 C7-Si12-C13=113.964 C7-Si12-C14=109.2912 C13-Si12-C14=104.421 C7-Si12-C15=111.1582 C13-Si12-C15=106.6932 C14-Si12-C15=111.1228 C2-N3-C16=120.8867 C4-N3-C16=119.9739 C2-C1-H17=117.1483 C6-C1-H17=121.3617 C1-C2-H18=121.4775 N3-C2-H18=116.9472 N3-C4-H19=116.7851 C5-C4-H19=121.7104 C4-C5-H20=117.5806 C6-C7-H21=105.1423 Si8-C7-H21=102.6881 Si12-C7-H21=105.3944 Si8-C9-H22=107.4384 Si8-C9-H23=114.3143 H22-C9-H23=106.083 Si8-C9-H24=113.308 H22-C9-H24=106.3879 H23-C9-H24=108.7499 Si8-C10-H25=107.8408 Si8-C10-H26=112.8695 H25-C10-H26=106.881 Si8-C10-H27=113.9771 H25-C10-H27=106.9877 H26-C10-H27=107.8977 Si8-C11-H28=109.8797 Si8-C11-H29=112.2674 H28-C11-H29=107.1521 Si8-C11-H30=112.3673 H28-C11-H30=107.2753 H29-C11-H30=107.6373 Si12-C13-H31=106.7056 Si12-C13-H32=113.457 H31-C13-H32=106.8524 Si12-C13-H33=114.0068 H31-C13-H33=107.0381 H32-C13-H33=108.3391 Si12-C14-H34=108.3833 Si12-C14-H35=110.762 H34-C14-H35=106.81 Si12-C14-H36=116.4769 H34-C14-H36=106.586 H35-C14-H36=107.3479 Si12-C15-H37=115.396 Si12-C15-H38=111.2774 H37-C15-H38=107.2977 Si12-C15-H39=108.5273 H37-C15-H39=107.0611 H38-C15-H39=106.8844 N3-C16-H40=108.8795 N3-C16-H41=109.0713 H40-C16-H41=110.5365 N3-C16-H42=108.8423 H40-C16-H42=109.2065 H41-C16-H42=110.2699 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.639713 -1.193020 -0.089074 2 6 0 -2.995215 -1.181973 0.078396 3 7 0 -3.702758 -0.045606 0.002291 4 6 0 -3.062008 1.107566 -0.254075 5 6 0 -1.710689 1.147776 -0.430558 6 6 0 -0.922931 -0.013743 -0.341914 7 6 0 0.595186 0.020031 -0.577619 8 14 0 1.465217 1.662919 0.046286 9 6 0 0.727911 3.217679 -0.762712 10 6 0 3.275238 1.697613 -0.474351 11 6 0 1.293967 1.804685 1.914095 12 14 0 1.517975 -1.621909 -0.047006 13 6 0 3.388871 -1.534244 -0.213016 14 6 0 1.006730 -3.030227 -1.207172 15 6 0 1.153234 -2.057086 1.752821 16 6 0 -5.178807 -0.042797 0.242311 17 1 0 -1.151742 -2.133817 -0.027980 18 1 0 -3.541311 -2.080710 0.269555 19 1 0 -3.663437 1.989613 -0.315906 20 1 0 -1.271179 2.089436 -0.648506 21 1 0 0.715027 0.082615 -1.668113 22 1 0 1.502988 3.980498 -0.769074 23 1 0 -0.112371 3.646808 -0.223730 24 1 0 0.437299 3.066454 -1.800801 25 1 0 3.597647 2.736409 -0.490070 26 1 0 3.434835 1.302405 -1.474328 27 1 0 3.937069 1.171402 0.200689 28 1 0 1.712559 2.750070 2.253353 29 1 0 1.823810 1.013514 2.437333 30 1 0 0.255724 1.776280 2.237999 31 1 0 3.759113 -2.554835 -0.125590 32 1 0 3.865133 -0.958918 0.572211 33 1 0 3.729791 -1.153231 -1.170172 34 1 0 1.690630 -3.863594 -1.057561 35 1 0 1.103139 -2.726775 -2.248472 36 1 0 0.004490 -3.424787 -1.076648 37 1 0 0.104390 -2.200350 1.993869 38 1 0 1.539009 -1.298545 2.427689 39 1 0 1.666479 -2.986332 1.994942 40 1 0 -5.628257 0.733049 -0.356752 41 1 0 -5.365350 0.132627 1.291315 42 1 0 -5.581510 -0.997746 -0.054007 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5551989 0.3055554 0.2269592 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1418.4051471947 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65514950 A.U. after 12 cycles Convg = 0.3837D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000234085 -0.002113289 -0.000110626 2 6 -0.000286261 0.000449061 0.000059279 3 7 0.002016082 -0.001149758 -0.000099494 4 6 -0.000355223 0.000168323 0.000235994 5 6 -0.000544963 0.000460593 -0.000332584 6 6 0.001798679 0.002654004 0.000487529 7 6 0.000462073 -0.004839105 -0.000910642 8 14 0.000130810 0.000572329 0.000125535 9 6 0.000136476 -0.000045139 -0.000440059 10 6 0.000145100 0.000108396 0.000225935 11 6 -0.000022717 0.000030717 -0.000105687 12 14 -0.000133054 0.002494577 0.000395229 13 6 0.000011395 0.000010092 0.000030430 14 6 -0.000085511 -0.000010263 -0.000133463 15 6 -0.000083909 0.000788258 0.000783442 16 6 -0.001257915 0.000652486 0.000018078 17 1 -0.000591738 -0.000508109 -0.000678216 18 1 -0.000126629 -0.000189226 0.000200976 19 1 -0.000112641 0.000082069 -0.000228562 20 1 -0.000490469 0.000641204 0.000205408 21 1 -0.001299357 -0.000008931 0.000400020 22 1 0.000175800 -0.000125849 -0.000006202 23 1 0.000175700 -0.000268864 -0.000260563 24 1 -0.000104106 -0.000070548 0.000008683 25 1 0.000013630 -0.000236561 -0.000107812 26 1 0.000118575 0.000053240 0.000012804 27 1 -0.000427823 -0.000096035 0.000049783 28 1 0.000064586 0.000037712 0.000019987 29 1 0.000248546 0.000016380 0.000065811 30 1 -0.000063090 0.000121521 0.000148194 31 1 0.000111961 -0.000057180 -0.000133568 32 1 0.000141633 0.000075216 -0.000126749 33 1 0.000143517 0.000020567 0.000011012 34 1 -0.000070020 0.000070753 0.000072732 35 1 0.000025765 -0.000018132 -0.000039196 36 1 0.000028556 0.000205173 0.000068249 37 1 0.000370749 0.000367464 0.000289153 38 1 0.000037181 -0.000240860 -0.000106863 39 1 -0.000024653 0.000039343 -0.000066646 40 1 0.000111701 -0.000334258 -0.000106289 41 1 0.000230229 0.000219737 -0.000034633 42 1 -0.000384578 -0.000027107 0.000113590 ------------------------------------------------------------------- Cartesian Forces: Max 0.004839105 RMS 0.000700134 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000032( 1) 3 N 2 -0.000791( 2) 1 -0.001220( 42) 4 C 3 -0.001243( 3) 2 -0.005128( 43) 1 0.006579( 82) 0 5 C 4 0.000089( 4) 3 -0.002704( 44) 2 0.002346( 83) 0 6 C 1 0.001324( 5) 2 0.002336( 45) 3 0.006967( 84) 0 7 C 6 -0.000288( 6) 1 -0.006497( 46) 2 0.003807( 85) 0 8 Si 7 0.000518( 7) 6 0.002777( 47) 1 0.000796( 86) 0 9 C 8 -0.000080( 8) 7 0.003397( 48) 6 -0.000361( 87) 0 10 C 8 -0.000212( 9) 7 -0.000356( 49) 6 -0.000704( 88) 0 11 C 8 -0.000189( 10) 7 0.000360( 50) 6 -0.001085( 89) 0 12 Si 7 -0.001642( 11) 6 -0.002803( 51) 1 0.012873( 90) 0 13 C 12 0.000237( 12) 7 -0.001938( 52) 6 -0.000148( 91) 0 14 C 12 0.000243( 13) 7 -0.000436( 53) 6 0.000807( 92) 0 15 C 12 -0.000672( 14) 7 -0.002792( 54) 6 0.003804( 93) 0 16 C 3 -0.000013( 15) 2 -0.003314( 55) 1 -0.001043( 94) 0 17 H 1 0.000829( 16) 2 0.000676( 56) 3 -0.000922( 95) 0 18 H 2 0.000212( 17) 1 0.000214( 57) 6 0.000328( 96) 0 19 H 4 -0.000220( 18) 3 0.000257( 58) 2 -0.000151( 97) 0 20 H 5 -0.000515( 19) 4 0.000035( 59) 3 -0.001164( 98) 0 21 H 7 -0.000355( 20) 6 -0.000756( 60) 1 -0.002527( 99) 0 22 H 9 0.000148( 21) 8 0.000136( 61) 7 -0.000280( 100) 0 23 H 9 -0.000038( 22) 8 -0.000029( 62) 7 0.000770( 101) 0 24 H 9 -0.000069( 23) 8 -0.000192( 63) 7 0.000095( 102) 0 25 H 10 0.000081( 24) 8 0.000100( 64) 7 0.000474( 103) 0 26 H 10 0.000019( 25) 8 -0.000014( 65) 7 0.000244( 104) 0 27 H 10 0.000279( 26) 8 -0.000443( 66) 7 0.000494( 105) 0 28 H 11 0.000028( 27) 8 -0.000101( 67) 7 0.000103( 106) 0 29 H 11 -0.000233( 28) 8 0.000155( 68) 7 0.000154( 107) 0 30 H 11 0.000129( 29) 8 -0.000293( 69) 7 0.000118( 108) 0 31 H 13 -0.000061( 30) 12 0.000341( 70) 7 -0.000096( 109) 0 32 H 13 0.000039( 31) 12 0.000256( 71) 7 -0.000295( 110) 0 33 H 13 0.000079( 32) 12 -0.000083( 72) 7 0.000216( 111) 0 34 H 14 0.000003( 33) 12 0.000239( 73) 7 0.000080( 112) 0 35 H 14 0.000002( 34) 12 -0.000084( 74) 7 0.000056( 113) 0 36 H 14 0.000062( 35) 12 0.000271( 75) 7 0.000297( 114) 0 37 H 15 0.000198( 36) 12 -0.001031( 76) 7 -0.000470( 115) 0 38 H 15 0.000233( 37) 12 0.000179( 77) 7 -0.000182( 116) 0 39 H 15 0.000045( 38) 12 -0.000132( 78) 7 0.000041( 117) 0 40 H 16 -0.000114( 39) 3 -0.000126( 79) 2 -0.000664( 118) 0 41 H 16 -0.000215( 40) 3 0.000053( 80) 2 0.000455( 119) 0 42 H 16 0.000346( 41) 3 0.000015( 81) 2 0.000393( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.012872858 RMS 0.001942067 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 14 out of a maximum of 130 on scan point 19 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 11 13 14 Eigenvalues --- 0.00067 0.00173 0.00309 0.00386 0.00689 Eigenvalues --- 0.00836 0.01488 0.02718 0.03647 0.04184 Eigenvalues --- 0.04967 0.06410 0.07689 0.07797 0.07844 Eigenvalues --- 0.08049 0.08243 0.08268 0.08327 0.08497 Eigenvalues --- 0.08882 0.09086 0.09415 0.09460 0.09707 Eigenvalues --- 0.10540 0.11581 0.13018 0.13569 0.15862 Eigenvalues --- 0.17153 0.17719 0.17836 0.18323 0.18747 Eigenvalues --- 0.18830 0.19529 0.19789 0.19945 0.20172 Eigenvalues --- 0.20637 0.20885 0.21781 0.22065 0.22771 Eigenvalues --- 0.23252 0.24454 0.26583 0.28357 0.29429 Eigenvalues --- 0.29967 0.30198 0.30296 0.30721 0.31191 Eigenvalues --- 0.31634 0.31731 0.31919 0.32380 0.32605 Eigenvalues --- 0.33093 0.33249 0.33343 0.33700 0.33921 Eigenvalues --- 0.34109 0.34221 0.34570 0.35112 0.35159 Eigenvalues --- 0.35579 0.36044 0.36405 0.37244 0.37618 Eigenvalues --- 0.38114 0.38353 0.38394 0.38420 0.38459 Eigenvalues --- 0.38484 0.38509 0.38540 0.38602 0.38622 Eigenvalues --- 0.38677 0.38823 0.39050 0.39288 0.39293 Eigenvalues --- 0.39503 0.39826 0.40172 0.40610 0.40794 Eigenvalues --- 0.41076 0.41173 0.41251 0.41313 0.41612 Eigenvalues --- 0.43065 0.43921 0.45900 0.47262 0.49114 Eigenvalues --- 0.51075 0.51763 0.52650 0.55834 0.56640 Eigenvalues --- 0.61546 0.67279 0.69589 0.76639 0.83434 Eigenvalues --- 1.04386 2.14989 3.48687 24.157111000.00000 RFO step: Lambda=-6.07598748D-04. Quartic linear search produced a step of 0.09621. Maximum step size ( 0.200) exceeded in Quadratic search. -- Step size scaled by 0.729 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.58109 0.00003 -0.00002 -0.00141 -0.00143 2.57966 r2 2.53374 -0.00079 0.00005 0.00180 0.00184 2.53559 r3 2.53962 -0.00124 -0.00002 -0.00207 -0.00209 2.53753 r4 2.57643 0.00009 0.00002 0.00183 0.00185 2.57828 r5 2.65128 0.00132 0.00001 0.00191 0.00192 2.65320 r6 2.90390 -0.00029 -0.00009 0.00165 0.00155 2.90545 r7 3.70564 0.00052 0.00018 -0.00050 -0.00032 3.70532 r8 3.59315 -0.00008 -0.00013 0.00013 0.00000 3.59315 r9 3.55974 -0.00021 -0.00009 -0.00187 -0.00196 3.55778 r10 3.55456 -0.00019 0.00007 0.00037 0.00044 3.55501 r11 3.69781 -0.00164 -0.00007 -0.00136 -0.00143 3.69638 r12 3.55324 0.00024 0.00009 0.00065 0.00074 3.55397 r13 3.58088 0.00024 0.00012 -0.00022 -0.00010 3.58078 r14 3.56642 -0.00067 -0.00012 -0.00052 -0.00065 3.56578 r15 2.82597 -0.00001 0.00000 0.00018 0.00018 2.82615 r16 2.00609 0.00083 0.00000 0.00070 0.00069 2.00678 r17 2.01988 0.00021 0.00001 0.00028 0.00029 2.02017 r18 2.02081 -0.00022 -0.00001 -0.00037 -0.00039 2.02043 r19 2.00649 -0.00052 0.00002 -0.00057 -0.00055 2.00594 r20 2.07651 -0.00036 -0.00013 -0.00042 -0.00055 2.07597 r21 2.05510 0.00015 0.00003 0.00023 0.00026 2.05536 r22 2.05340 -0.00004 -0.00005 0.00076 0.00071 2.05411 r23 2.05707 -0.00007 0.00002 -0.00048 -0.00046 2.05661 r24 2.05563 0.00008 0.00001 0.00052 0.00053 2.05615 r25 2.05417 0.00002 -0.00003 0.00045 0.00042 2.05459 r26 2.04457 0.00028 0.00001 -0.00075 -0.00074 2.04383 r27 2.05630 0.00003 0.00000 0.00006 0.00006 2.05636 r28 2.05317 -0.00023 -0.00006 -0.00056 -0.00062 2.05255 r29 2.05596 0.00013 0.00002 0.00037 0.00039 2.05635 r30 2.05826 -0.00006 -0.00002 -0.00021 -0.00023 2.05804 r31 2.04790 0.00004 -0.00005 -0.00008 -0.00013 2.04777 r32 2.05063 0.00008 0.00003 0.00029 0.00032 2.05095 r33 2.05677 0.00000 0.00000 -0.00001 -0.00001 2.05676 r34 2.05771 0.00000 0.00000 0.00021 0.00021 2.05792 r35 2.05033 0.00006 -0.00002 0.00001 -0.00001 2.05032 r36 2.05164 0.00020 0.00007 -0.00020 -0.00013 2.05151 r37 2.05247 0.00023 -0.00006 0.00046 0.00040 2.05286 r38 2.05758 0.00005 0.00001 0.00003 0.00005 2.05763 r39 2.03777 -0.00011 -0.00004 -0.00041 -0.00044 2.03733 r40 2.04054 -0.00021 0.00002 -0.00034 -0.00032 2.04022 r41 2.03697 0.00035 0.00002 0.00065 0.00067 2.03764 a1 2.12187 -0.00122 0.00001 -0.00073 -0.00072 2.12114 a2 2.07884 -0.00513 0.00001 -0.00001 0.00000 2.07884 a3 2.12065 -0.00270 -0.00003 0.00046 0.00043 2.12108 a4 2.12037 0.00234 -0.00004 0.00048 0.00044 2.12080 a5 2.15417 -0.00650 0.00026 -0.00732 -0.00706 2.14711 a6 1.99099 0.00278 -0.00058 0.00141 0.00083 1.99182 a7 1.95805 0.00340 0.00035 0.00714 0.00749 1.96554 a8 1.93244 -0.00036 0.00032 0.00447 0.00479 1.93723 a9 1.91632 0.00036 -0.00038 -0.00450 -0.00488 1.91144 a10 1.98871 -0.00280 0.00005 -0.00255 -0.00250 1.98620 a11 1.98905 -0.00194 -0.00015 0.00074 0.00059 1.98964 a12 1.90749 -0.00044 0.00033 -0.00229 -0.00196 1.90553 a13 1.94008 -0.00279 -0.00037 -0.00116 -0.00153 1.93855 a14 2.10987 -0.00331 -0.00018 -0.00588 -0.00606 2.10381 a15 2.04462 0.00068 0.00004 0.00125 0.00130 2.04592 a16 2.12018 0.00021 0.00002 0.00128 0.00131 2.12149 a17 2.03828 0.00026 0.00003 0.00105 0.00108 2.03937 a18 2.05217 0.00003 0.00008 -0.00075 -0.00067 2.05150 a19 1.83508 -0.00076 0.00036 -0.00185 -0.00150 1.83358 a20 1.87515 0.00014 -0.00024 0.00021 -0.00003 1.87512 a21 1.99516 -0.00003 0.00021 -0.00535 -0.00513 1.99003 a22 1.97760 -0.00019 -0.00006 0.00368 0.00362 1.98122 a23 1.88218 0.00010 -0.00006 -0.00233 -0.00239 1.87979 a24 1.96994 -0.00001 -0.00007 -0.00325 -0.00332 1.96663 a25 1.98928 -0.00044 0.00010 0.00440 0.00450 1.99378 a26 1.91776 -0.00010 -0.00002 -0.00095 -0.00097 1.91679 a27 1.95944 0.00016 0.00025 0.00321 0.00346 1.96290 a28 1.96118 -0.00029 -0.00016 -0.00228 -0.00243 1.95875 a29 1.86236 0.00034 0.00007 0.00206 0.00213 1.86449 a30 1.98020 0.00026 0.00017 0.00214 0.00231 1.98251 a31 1.98979 -0.00008 -0.00018 -0.00346 -0.00364 1.98616 a32 1.89165 0.00024 -0.00027 0.00259 0.00232 1.89397 a33 1.93316 -0.00008 0.00013 -0.00482 -0.00468 1.92848 a34 2.03291 0.00027 0.00015 0.00219 0.00234 2.03524 a35 2.01404 -0.00103 -0.00068 -0.00179 -0.00246 2.01158 a36 1.94216 0.00018 0.00044 0.00170 0.00214 1.94429 a37 1.89416 -0.00013 0.00019 0.00016 0.00035 1.89451 a38 1.90031 -0.00013 -0.00007 -0.00037 -0.00044 1.89987 a39 1.90365 0.00005 0.00003 -0.00066 -0.00063 1.90303 a40 1.89966 0.00002 0.00004 0.00100 0.00104 1.90070 d1 0.00808 0.00658 0.00005 0.00268 0.00273 0.01081 d2 -0.00647 0.00235 -0.00008 -0.00404 -0.00412 -0.01059 d3 0.00585 0.00697 0.00028 0.00539 0.00566 0.01151 d4 3.17360 0.00381 0.00084 0.00776 0.00860 3.18220 d6 5.27916 -0.00036 -0.00043 -0.01085 -0.01127 5.26789 d7 3.26240 -0.00070 -0.00088 -0.01420 -0.01508 3.24732 d8 1.11419 -0.00108 -0.00106 -0.01625 -0.01731 1.09688 d10 3.21817 -0.00015 -0.00187 0.01514 0.01326 3.23143 d11 1.18695 0.00081 -0.00157 0.01696 0.01539 1.20234 d12 5.32310 0.00380 -0.00098 0.01792 0.01695 5.34005 d13 3.18471 -0.00104 0.00056 -0.00330 -0.00274 3.18197 d14 3.15627 -0.00092 -0.00003 -0.00128 -0.00131 3.15495 d15 3.13996 0.00033 0.00015 0.00407 0.00421 3.14418 d16 3.13168 -0.00015 -0.00026 -0.00589 -0.00615 3.12554 d17 3.12162 -0.00116 -0.00051 -0.00754 -0.00805 3.11357 d18 8.02681 -0.00253 -0.00007 -0.00519 -0.00526 8.02156 d19 3.60848 -0.00028 -0.00394 0.02638 0.02245 3.63093 d20 1.55905 0.00077 -0.00383 0.03130 0.02747 1.58652 d21 5.65428 0.00009 -0.00409 0.03006 0.02597 5.68025 d22 2.73734 0.00047 0.00138 0.05783 0.05921 2.79655 d23 0.68084 0.00024 0.00145 0.06098 0.06244 0.74328 d24 4.80772 0.00049 0.00139 0.05909 0.06048 4.86819 d25 3.21277 0.00010 0.00084 0.00464 0.00548 3.21824 d26 1.13340 0.00015 0.00070 0.00324 0.00394 1.13734 d27 5.29596 0.00012 0.00067 0.00233 0.00300 5.29896 d28 3.37468 -0.00010 0.00215 -0.00395 -0.00179 3.37289 d29 1.32569 -0.00029 0.00196 -0.00669 -0.00473 1.32096 d30 5.43313 0.00022 0.00200 -0.00503 -0.00303 5.43010 d31 2.91057 0.00008 -0.00124 0.04942 0.04819 2.95876 d32 0.87087 0.00006 -0.00113 0.05081 0.04968 0.92055 d33 5.00679 0.00030 -0.00147 0.05520 0.05374 5.06052 d34 1.02205 -0.00047 -0.00060 0.00614 0.00554 1.02759 d35 -1.11693 -0.00018 -0.00063 0.00662 0.00599 -1.11095 d36 3.11832 0.00004 -0.00093 0.00612 0.00519 3.12351 d37 -2.59844 -0.00066 -0.00973 -0.07613 -0.08586 -2.68430 d38 1.57817 0.00046 -0.00965 -0.07306 -0.08271 1.49546 d39 -0.52235 0.00039 -0.00993 -0.07506 -0.08499 -0.60734 d5 9.97676 0.00080 0.00085 0.00685 0.00770 9.98446 d9 6.02139 0.01287 0.00000 0.00000 0.00000 6.02139 Item Value Threshold Converged? Maximum Force 0.006967 0.002500 NO RMS Force 0.001553 0.001667 YES Maximum Displacement 0.085860 0.010000 NO RMS Displacement 0.019235 0.006667 NO Predicted change in Energy=-2.911721D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.365095( 1) 3 3 N 2 1.341774( 2) 1 121.533( 42) 4 4 C 3 1.342802( 3) 2 119.109( 43) 1 0.619( 82) 0 5 5 C 4 1.364369( 4) 3 121.529( 44) 2 -0.607( 83) 0 6 6 C 1 1.404013( 5) 2 121.513( 45) 3 0.659( 84) 0 7 7 C 6 1.537499( 6) 1 123.020( 46) 2 182.327( 85) 0 8 8 Si 7 1.960770( 7) 6 114.123( 47) 1 572.067( 86) 0 9 9 C 8 1.901414( 8) 7 112.617( 48) 6 301.828( 87) 0 10 10 C 8 1.882694( 9) 7 110.995( 49) 6 186.057( 88) 0 11 11 C 8 1.881228( 10) 7 109.517( 50) 6 62.847( 89) 0 12 12 Si 7 1.956039( 11) 6 113.801( 51) 1 345.000( 90) 0 13 13 C 12 1.880682( 12) 7 113.998( 52) 6 185.147( 91) 0 14 14 C 12 1.894867( 13) 7 109.179( 53) 6 68.889( 92) 0 15 15 C 12 1.886929( 14) 7 111.071( 54) 6 305.962( 93) 0 16 16 C 3 1.495535( 15) 2 120.539( 55) 1 182.314( 94) 0 17 17 H 1 1.061944( 16) 2 117.223( 56) 3 180.766( 95) 0 18 18 H 2 1.069026( 17) 1 121.552( 57) 6 180.148( 96) 0 19 19 H 4 1.069164( 18) 3 116.847( 58) 2 179.080( 97) 0 20 20 H 5 1.061497( 19) 4 117.542( 59) 3 178.395( 98) 0 21 21 H 7 1.098554( 20) 6 105.056( 60) 1 459.601( 99) 0 22 22 H 9 1.087647( 21) 8 107.437( 61) 7 208.037(100) 0 23 23 H 9 1.086989( 22) 8 114.020( 62) 7 90.901(101) 0 24 24 H 9 1.088310( 23) 8 113.515( 63) 7 325.454(102) 0 25 25 H 10 1.088070( 24) 8 107.704( 64) 7 160.230(103) 0 26 26 H 10 1.087243( 25) 8 112.679( 65) 7 42.587(104) 0 27 27 H 10 1.081547( 26) 8 114.235( 66) 7 278.927(105) 0 28 28 H 11 1.088180( 27) 8 109.824( 67) 7 184.392(106) 0 29 29 H 11 1.086161( 28) 8 112.466( 68) 7 65.165(107) 0 30 30 H 11 1.088172( 29) 8 112.228( 69) 7 303.608(108) 0 31 31 H 13 1.089066( 30) 12 106.828( 70) 7 193.252(109) 0 32 32 H 13 1.083633( 31) 12 113.589( 71) 7 75.685(110) 0 33 33 H 13 1.085315( 32) 12 113.798( 72) 7 311.122(111) 0 34 34 H 14 1.088389( 33) 12 108.516( 73) 7 169.524(112) 0 35 35 H 14 1.089002( 34) 12 110.494( 74) 7 52.744(113) 0 36 36 H 14 1.084984( 35) 12 116.611( 75) 7 289.947(114) 0 37 37 H 15 1.085614( 36) 12 115.255( 76) 7 58.876(115) 0 38 38 H 15 1.086329( 37) 12 111.400( 77) 7 -63.653(116) 0 39 39 H 15 1.088851( 38) 12 108.548( 78) 7 178.964(117) 0 40 40 H 16 1.078106( 39) 3 108.855( 79) 2 -153.799(118) 0 41 41 H 16 1.079636( 40) 3 109.035( 80) 2 85.684(119) 0 42 42 H 16 1.078272( 41) 3 108.902( 81) 2 -34.798(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.365095 3 7 0 1.143652 0.000000 2.066819 4 6 0 2.313962 0.012683 1.408539 5 6 0 2.365694 0.013226 0.045152 6 6 0 1.196873 -0.013777 -0.733865 7 6 0 1.238473 0.038082 -2.269926 8 14 0 2.744202 -0.934896 -3.064100 9 6 0 4.428967 -0.301950 -2.450650 10 6 0 2.816488 -0.662933 -4.925645 11 6 0 2.600499 -2.763804 -2.647611 12 14 0 -0.482466 -0.339847 -3.119411 13 6 0 -0.405780 -0.428790 -4.996423 14 6 0 -1.678325 1.086569 -2.764756 15 6 0 -1.187658 -1.984608 -2.521107 16 6 0 1.118278 -0.051999 3.561235 17 1 0 -0.944235 0.012617 -0.485785 18 1 0 -0.910947 0.008131 1.924492 19 1 0 3.202334 0.027542 2.003254 20 1 0 3.324116 0.049985 -0.409660 21 1 0 1.457199 1.086552 -2.514245 22 1 0 5.154938 -0.492294 -3.237868 23 1 0 4.801071 -0.817623 -1.569081 24 1 0 4.448834 0.770339 -2.265664 25 1 0 3.823380 -0.908371 -5.257045 26 1 0 2.635255 0.371934 -5.205468 27 1 0 2.136829 -1.285126 -5.491934 28 1 0 3.473427 -3.296650 -3.019375 29 1 0 1.727178 -3.225049 -3.099618 30 1 0 2.547962 -2.938812 -1.574890 31 1 0 -1.433598 -0.402613 -5.355548 32 1 0 0.034300 -1.346081 -5.369474 33 1 0 0.111803 0.408389 -5.453751 34 1 0 -2.561262 0.960608 -3.388573 35 1 0 -1.229313 2.038763 -3.043396 36 1 0 -2.030135 1.183171 -1.742950 37 1 0 -1.351491 -2.056217 -1.450318 38 1 0 -0.549997 -2.816527 -2.806429 39 1 0 -2.150423 -2.144771 -3.003835 40 1 0 2.017949 0.404758 3.941072 41 1 0 1.057006 -1.082693 3.876719 42 1 0 0.262675 0.500371 3.915497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365095 0.000000 3 N 2.362135 1.341774 0.000000 4 C 2.708978 2.314404 1.342802 0.000000 5 C 2.366162 2.709046 2.362350 1.364369 0.000000 6 C 1.404013 2.416263 2.801224 2.416295 1.404898 7 C 2.586084 3.840396 4.337949 3.832548 2.575039 8 Si 4.218221 5.293623 5.455467 4.592115 3.272561 9 C 5.070760 5.853787 5.593925 4.411982 3.253530 10 C 5.712624 6.924269 7.220278 6.389905 5.036788 11 C 4.627208 5.522953 5.655693 4.923753 3.875306 12 Si 3.174743 4.523169 5.445800 5.333537 4.272134 13 C 5.031179 6.388851 7.243893 6.972477 5.770088 14 C 3.411933 4.588363 5.699851 5.874349 5.040014 15 C 3.421283 4.522362 5.515681 5.629621 4.816984 16 C 3.733047 2.465011 1.495535 2.463319 3.731372 17 H 1.061944 2.077858 3.297760 3.768860 3.352241 18 H 2.129215 1.069026 2.059539 3.265925 3.777343 19 H 3.777397 3.265417 2.059847 1.069164 2.129398 20 H 3.349636 3.768554 3.299980 2.080300 1.061497 21 H 3.102491 4.284075 4.718586 4.156377 2.920257 22 H 6.107334 6.928420 6.668768 5.469483 4.337470 23 H 5.116718 5.685787 5.221588 3.967536 3.037617 24 H 5.051611 5.793786 5.503459 4.316421 3.201962 25 H 6.563528 7.700396 7.851437 6.896136 5.575615 26 H 5.846350 7.089091 7.432993 6.631545 5.269758 27 H 6.031494 7.296330 7.731280 7.023689 5.691873 28 H 5.661203 6.492778 6.493468 5.648227 4.644747 29 H 4.794968 5.772152 6.118293 5.581282 4.558915 30 H 4.196309 4.875678 4.885770 4.203205 3.372282 31 H 5.558704 6.883628 7.867391 7.744001 6.616275 32 H 5.535735 6.867862 7.638131 7.279049 6.049899 33 H 5.470162 6.831979 7.602004 7.217833 5.956014 34 H 4.354911 5.484540 6.664117 6.904973 6.079711 35 H 3.863940 5.010246 5.991813 6.039829 5.154222 36 H 2.925613 3.896316 5.097760 5.493004 4.887677 37 H 2.856217 3.739131 4.777449 5.088119 4.509599 38 H 4.013897 5.063293 5.877910 5.828606 4.963897 39 H 4.271696 5.320894 6.415802 6.637348 5.860767 40 H 4.446122 3.297213 2.107380 2.579742 3.930957 41 H 4.161542 2.932190 2.110798 2.978540 4.194593 42 H 3.956070 2.612264 2.108104 3.275737 4.431656 6 7 8 9 10 6 C 0.000000 7 C 1.537499 0.000000 8 Si 2.944942 1.960770 0.000000 9 C 3.671079 3.213647 1.901414 0.000000 10 C 4.540438 3.167712 1.882694 2.975903 0.000000 11 C 3.632525 3.138204 1.881228 3.072916 3.106405 12 Si 2.935529 1.956039 3.281544 4.956899 3.774913 13 C 4.572760 3.217969 3.729933 5.465512 3.231540 14 C 3.688095 3.138774 4.871825 6.271018 5.285220 15 C 3.572729 3.168671 4.105637 5.863682 4.854051 16 C 4.295989 5.833095 6.878822 6.867743 8.676652 17 H 2.155594 2.819224 4.598919 5.729829 5.857625 18 H 3.392676 4.713178 6.255834 6.910332 7.827418 19 H 3.393435 4.702864 5.178248 4.631464 6.973900 20 H 2.152751 2.794751 2.890043 2.347381 4.600007 21 H 2.109086 1.098554 2.458652 3.280760 3.274632 22 H 4.708002 4.069017 2.457182 1.087647 2.888954 23 H 3.786026 3.730350 2.545495 1.086989 3.902438 24 H 3.679197 3.292815 2.539901 1.088310 3.434286 25 H 5.306410 4.062068 2.444245 2.934337 1.088070 26 H 4.713062 3.268007 2.511002 3.355673 1.087243 27 H 5.013887 3.597118 2.527041 3.933184 1.081547 28 H 4.602554 4.083764 2.472175 3.194485 3.316911 29 H 4.023715 3.402241 2.506073 4.033030 3.329476 30 H 3.329954 3.325617 2.504383 3.355320 4.059469 31 H 5.332028 4.105513 4.794587 6.543564 4.279698 32 H 4.961399 3.601824 3.581534 5.377996 2.899008 33 H 4.861370 3.397537 3.800575 5.306703 2.956679 34 H 4.703241 4.066991 5.643240 7.164987 5.823974 35 H 3.928516 3.269703 4.963054 6.151944 5.216372 36 H 3.586714 3.503246 5.387573 6.665314 6.085015 37 H 3.343505 3.430125 4.542725 6.123055 5.602784 38 H 3.899037 3.411049 3.802456 5.589254 4.523524 39 H 4.571465 4.097327 5.042299 6.854952 5.528056 40 H 4.764911 6.270449 7.169000 6.867791 8.966399 41 H 4.734937 6.250625 7.144470 7.212162 8.986300 42 H 4.770078 6.278961 7.545379 7.650460 9.275831 11 12 13 14 15 11 C 0.000000 12 Si 3.950043 0.000000 13 C 4.472910 1.880682 0.000000 14 C 5.757381 1.894867 2.982620 0.000000 15 C 3.869532 1.886929 3.026399 3.119655 0.000000 16 C 6.935461 6.875773 8.700473 7.009671 6.785808 17 H 4.994711 2.696933 4.564058 2.624114 2.861939 18 H 6.396718 5.074016 6.953067 4.872467 4.879644 19 H 5.457505 6.320951 7.888105 6.904802 6.617448 20 H 3.667350 4.688794 5.931252 5.625425 5.380881 21 H 4.018726 2.482567 3.453716 3.145516 4.053065 22 H 3.468908 5.640709 5.832507 7.029234 6.555095 23 H 3.129435 5.526984 6.245731 6.858437 6.175198 24 H 4.006544 5.126316 5.697564 6.155581 6.278935 25 H 3.427421 4.840766 4.264238 6.360822 5.809832 26 H 4.046813 3.818175 3.151628 5.007471 5.231993 27 H 3.239082 3.658296 2.728316 5.255268 4.513014 28 H 1.088180 4.939816 5.213596 6.768899 4.867796 29 H 1.086161 3.634187 3.995804 5.504511 3.220192 30 H 1.088172 4.280614 5.170270 5.956591 3.969973 31 H 5.402044 2.430823 1.089066 2.998293 3.255341 32 H 4.000482 2.518400 1.083633 3.954166 3.164505 33 H 4.912315 2.522331 1.085315 3.300785 4.001928 34 H 6.408123 2.466784 3.026831 1.088389 3.363567 35 H 6.155385 2.494262 3.252897 1.089002 4.057344 36 H 6.151406 2.570896 3.977692 1.084984 3.368994 37 H 4.189560 2.546959 4.014692 3.422232 1.085614 38 H 3.154937 2.497291 3.243171 4.063130 1.086329 39 H 4.804306 2.460323 3.155753 3.274385 1.088851 40 H 7.334160 7.527080 9.297746 7.687356 7.598997 41 H 6.911974 7.201918 9.016650 7.503127 6.839893 42 H 7.693806 7.123983 8.985126 6.981181 7.050422 16 17 18 19 20 16 C 0.000000 17 H 4.542742 0.000000 18 H 2.607738 2.410510 0.000000 19 H 2.603251 4.836276 4.114081 0.000000 20 H 4.543580 4.269193 4.835884 2.416089 0.000000 21 H 6.190526 3.321877 5.145239 4.957297 2.998187 22 H 7.919361 6.710350 7.980936 5.617139 3.412439 23 H 6.361547 5.905198 6.746411 4.003978 2.068429 24 H 6.761774 5.729512 6.845847 4.508788 2.286625 25 H 9.263530 6.807591 8.650335 7.346671 4.966372 26 H 8.907077 5.934414 7.971464 7.239190 4.855714 27 H 9.193362 6.019852 8.121873 7.683504 5.387178 28 H 7.705771 6.073390 7.388243 6.029141 4.246513 29 H 7.403105 4.944801 6.531067 6.228542 4.529010 30 H 6.062793 4.700268 5.735346 4.693673 3.300467 31 H 9.281380 4.911872 7.310325 8.707977 6.877681 32 H 9.088851 5.162752 7.478590 8.141277 6.113235 33 H 9.082671 5.094363 7.459536 8.081049 5.990848 34 H 7.928695 3.455378 5.644413 7.947417 6.658891 35 H 7.314617 3.275350 5.376312 7.010934 5.623657 36 H 6.290669 2.032200 4.010414 6.538215 5.632918 37 H 5.935680 2.318675 3.980571 6.083299 5.232624 38 H 7.139531 3.680336 5.521829 6.730659 5.382392 39 H 7.626549 3.528426 5.519030 7.644730 6.443390 40 H 1.078106 5.340915 3.578037 2.302216 4.556402 41 H 1.079636 4.923018 2.978914 3.056947 4.979537 42 H 1.078272 4.589752 2.363005 3.538620 5.318105 21 22 23 24 25 21 H 0.000000 22 H 4.085298 0.000000 23 H 3.962410 1.736638 0.000000 24 H 3.018553 1.742987 1.769441 0.000000 25 H 4.135394 2.454229 3.816437 3.486778 0.000000 26 H 3.023439 3.311668 4.396489 3.477103 1.747422 27 H 3.866961 3.849465 4.765031 4.469801 1.744010 28 H 4.851060 3.277138 3.164106 4.249694 3.291429 29 H 4.359524 4.385955 4.193693 4.905713 3.796782 30 H 4.275009 3.943003 3.094507 4.224723 4.394046 31 H 4.318254 6.921085 7.306207 6.747311 5.282170 32 H 4.011817 5.611918 6.119179 5.796635 3.815935 33 H 3.303133 5.581629 6.211522 5.394881 3.943141 34 H 4.114406 7.853240 7.789518 7.102011 6.909987 35 H 2.898975 6.870424 6.833599 5.869848 6.254243 36 H 3.572916 7.527764 7.120307 6.513117 7.140522 37 H 4.347145 6.926385 6.277120 6.503689 6.525949 38 H 4.398662 6.175313 5.844705 6.176273 5.364047 39 H 4.867862 7.493581 7.221018 7.252100 6.503227 40 H 6.515398 7.885593 6.292994 6.675809 9.465160 41 H 6.760931 8.231583 6.614002 7.257210 9.545096 42 H 6.565979 8.722972 7.239802 7.470178 9.939753 26 27 28 29 30 26 H 0.000000 27 H 1.753950 0.000000 28 H 4.352016 3.456337 0.000000 29 H 4.265853 3.107136 1.749557 0.000000 30 H 4.914240 4.271643 1.752447 1.755110 0.000000 31 H 4.144637 3.680405 6.157276 4.800612 6.048016 32 H 3.121448 2.106974 4.599487 3.398324 4.822256 33 H 2.535900 2.640111 5.563633 4.620959 5.673111 34 H 5.536374 5.616005 7.394459 5.999495 6.678255 35 H 4.731571 5.326771 7.112171 6.037527 6.418767 36 H 5.866260 6.124619 7.210218 5.948979 6.162626 37 H 5.990928 5.394220 5.223069 3.683010 4.000028 38 H 5.105635 4.095871 4.057561 2.332033 3.336015 39 H 5.838126 5.030920 5.740623 4.026408 4.974657 40 H 9.167407 9.583916 8.016649 7.926624 6.471956 41 H 9.332360 9.432850 7.635235 7.328581 5.948796 42 H 9.425373 9.757059 8.533390 8.076841 6.869852 31 32 33 34 35 31 H 0.000000 32 H 1.745007 0.000000 33 H 1.748037 1.758202 0.000000 34 H 2.645560 3.997715 3.422744 0.000000 35 H 3.368693 4.297037 3.204141 1.748042 0.000000 36 H 3.990167 4.879619 4.354105 1.743475 1.750576 37 H 4.241694 4.217167 4.923717 3.784391 4.395645 38 H 3.620185 3.012111 4.224497 4.318660 4.908306 39 H 3.013221 3.317705 4.199807 3.155977 4.283920 40 H 9.949481 9.679183 9.586246 8.660360 7.873849 41 H 9.586468 9.306309 9.496020 8.369671 7.928350 42 H 9.468104 9.469542 9.370914 7.844481 7.281407 36 37 38 39 40 36 H 0.000000 37 H 3.322623 0.000000 38 H 4.395382 1.749143 0.000000 39 H 3.560829 1.749157 1.746880 0.000000 40 H 7.021468 6.817376 7.905682 8.491594 0.000000 41 H 6.800386 5.926713 7.088943 7.665353 1.772022 42 H 6.143388 6.159029 7.539665 7.790827 1.758062 41 42 41 H 0.000000 42 H 1.771596 0.000000 Interatomic angles: C1-C2-N3=121.5325 C2-N3-C4=119.109 N3-C4-C5=121.5287 C2-C1-C6=121.5129 C1-C6-C7=123.0203 C6-C7-Si8=114.1228 C7-Si8-C9=112.6171 C7-Si8-C10=110.9949 C9-Si8-C10=103.7035 C7-Si8-C11=109.5172 C9-Si8-C11=108.6557 C10-Si8-C11=111.24 C6-C7-Si12=113.8009 Si8-C7-Si12=113.8192 C7-Si12-C13=113.9979 C7-Si12-C14=109.1791 C13-Si12-C14=104.3672 C7-Si12-C15=111.0705 C13-Si12-C15=106.8864 C14-Si12-C15=111.1593 C2-N3-C16=120.5393 C4-N3-C16=120.3298 C2-C1-H17=117.2226 C6-C1-H17=121.2644 C1-C2-H18=121.5523 N3-C2-H18=116.9133 N3-C4-H19=116.8472 C5-C4-H19=121.6233 C4-C5-H20=117.5422 C6-C7-H21=105.0565 Si8-C7-H21=103.3338 Si12-C7-H21=105.2475 Si8-C9-H22=107.4365 Si8-C9-H23=114.0201 H22-C9-H23=105.9909 Si8-C9-H24=113.5154 H22-C9-H24=106.4554 H23-C9-H24=108.8638 Si8-C10-H25=107.704 Si8-C10-H26=112.6794 H25-C10-H26=106.8921 Si8-C10-H27=114.235 H25-C10-H27=106.9951 H26-C10-H27=107.9424 Si8-C11-H28=109.8242 Si8-C11-H29=112.4658 H28-C11-H29=107.1505 Si8-C11-H30=112.2279 H28-C11-H30=107.2634 H29-C11-H30=107.6455 Si12-C13-H31=106.8276 Si12-C13-H32=113.5895 H31-C13-H32=106.864 Si12-C13-H33=113.7985 H31-C13-H33=107.0127 H32-C13-H33=108.3139 Si12-C14-H34=108.5164 Si12-C14-H35=110.4938 H34-C14-H35=106.7995 Si12-C14-H36=116.6109 H34-C14-H36=106.6809 H35-C14-H36=107.2663 Si12-C15-H37=115.2548 Si12-C15-H38=111.3998 H37-C15-H38=107.2854 Si12-C15-H39=108.5476 H37-C15-H39=107.1062 H38-C15-H39=106.8536 N3-C16-H40=108.8545 N3-C16-H41=109.0354 H40-C16-H41=110.4181 N3-C16-H42=108.9021 H40-C16-H42=109.2311 H41-C16-H42=110.3657 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.642433 -1.174673 -0.075576 2 6 0 -2.997238 -1.161894 0.091232 3 7 0 -3.704557 -0.025191 0.001996 4 6 0 -3.063927 1.123182 -0.269943 5 6 0 -1.711375 1.161456 -0.444990 6 6 0 -0.923807 0.003290 -0.334867 7 6 0 0.593942 0.022083 -0.579785 8 14 0 1.486682 1.651458 0.046930 9 6 0 0.784486 3.225202 -0.756580 10 6 0 3.300277 1.663849 -0.458300 11 6 0 1.298161 1.793201 1.913313 12 14 0 1.499578 -1.628638 -0.049665 13 6 0 3.372579 -1.556822 -0.203539 14 6 0 0.984694 -3.025304 -1.222159 15 6 0 1.113458 -2.068222 1.744264 16 6 0 -5.181112 -0.028318 0.239481 17 1 0 -1.152866 -2.114225 -0.002836 18 1 0 -3.544742 -2.058080 0.290993 19 1 0 -3.664429 2.004348 -0.347767 20 1 0 -1.273605 2.098667 -0.683256 21 1 0 0.706233 0.075506 -1.671279 22 1 0 1.582117 3.964347 -0.777192 23 1 0 -0.030973 3.680066 -0.200099 24 1 0 0.469690 3.082491 -1.788546 25 1 0 3.649584 2.693292 -0.412168 26 1 0 3.453272 1.323789 -1.479598 27 1 0 3.944786 1.082126 0.186642 28 1 0 1.723920 2.733863 2.256854 29 1 0 1.811428 0.996549 2.444018 30 1 0 0.255409 1.778107 2.224053 31 1 0 3.735580 -2.579858 -0.115831 32 1 0 3.850707 -0.985077 0.583076 33 1 0 3.719244 -1.177738 -1.159587 34 1 0 1.627602 -3.884370 -1.039770 35 1 0 1.140619 -2.729906 -2.258669 36 1 0 -0.037865 -3.378170 -1.138202 37 1 0 0.061049 -2.209137 1.970399 38 1 0 1.492207 -1.313474 2.427649 39 1 0 1.621279 -2.999619 1.989647 40 1 0 -5.622457 0.794385 -0.299674 41 1 0 -5.367702 0.071798 1.298147 42 1 0 -5.592052 -0.955011 -0.127996 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5559474 0.3053042 0.2269256 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1418.5201621551 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65535831 A.U. after 12 cycles Convg = 0.4555D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000299350 -0.003580327 0.000019296 2 6 -0.000163711 0.000527232 -0.000059454 3 7 0.001184818 -0.000835758 -0.000071025 4 6 -0.000017323 0.000115971 0.000075029 5 6 -0.000291737 0.000092186 -0.000590039 6 6 0.000307126 0.005494390 0.000154780 7 6 0.000658167 -0.005480103 -0.000622253 8 14 0.000768604 0.000262394 0.000653977 9 6 -0.000415038 0.000037470 0.000362396 10 6 0.000020353 -0.000331335 -0.000083104 11 6 -0.000023647 -0.000017068 -0.000189326 12 14 -0.000278518 0.002629736 -0.000060687 13 6 -0.000210926 0.000101898 0.000096914 14 6 0.000027364 -0.000058586 -0.000088827 15 6 -0.000173677 0.000454454 0.000566346 16 6 -0.000834144 0.000569102 -0.000009837 17 1 -0.000216734 -0.000201239 -0.000078599 18 1 -0.000077602 -0.000185451 0.000151475 19 1 -0.000070739 0.000058692 -0.000138801 20 1 0.000814040 -0.000052366 -0.000787461 21 1 -0.000685794 -0.000126928 0.000270708 22 1 0.000022013 0.000079262 0.000000794 23 1 -0.000461296 0.000240739 0.000412379 24 1 0.000103840 0.000012014 0.000041653 25 1 -0.000038293 -0.000099943 0.000030114 26 1 0.000018636 0.000102224 -0.000056430 27 1 0.000189706 0.000081752 0.000083402 28 1 0.000035974 0.000029560 0.000035363 29 1 0.000046285 -0.000041653 -0.000038622 30 1 -0.000037321 0.000100394 0.000046148 31 1 -0.000046802 -0.000000909 0.000003068 32 1 -0.000321799 0.000108175 0.000065252 33 1 0.000166735 -0.000051889 -0.000029279 34 1 -0.000079019 0.000016692 -0.000008570 35 1 -0.000000466 -0.000030722 -0.000052882 36 1 0.000088630 0.000225027 -0.000018624 37 1 0.000201738 -0.000002848 0.000041148 38 1 0.000043879 -0.000059706 -0.000095643 39 1 -0.000029139 0.000051867 0.000002571 40 1 0.000120431 -0.000293830 -0.000057957 41 1 0.000203860 0.000097710 0.000059581 42 1 -0.000249126 -0.000038279 -0.000034972 ------------------------------------------------------------------- Cartesian Forces: Max 0.005494390 RMS 0.000846259 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.001463( 1) 3 N 2 -0.000080( 2) 1 -0.004763( 42) 4 C 3 0.001087( 3) 2 -0.002319( 43) 1 0.000357( 82) 0 5 C 4 0.001396( 4) 3 0.000484( 44) 2 0.000069( 83) 0 6 C 1 -0.000920( 5) 2 -0.006590( 45) 3 0.000175( 84) 0 7 C 6 -0.001437( 6) 1 0.003750( 46) 2 0.000794( 85) 0 8 Si 7 -0.000576( 7) 6 -0.009308( 47) 1 -0.003746( 86) 0 9 C 8 -0.000278( 8) 7 -0.004259( 48) 6 0.001516( 87) 0 10 C 8 -0.000003( 9) 7 0.001302( 49) 6 -0.000261( 88) 0 11 C 8 -0.000103( 10) 7 0.000261( 50) 6 0.000213( 89) 0 12 Si 7 -0.000298( 11) 6 -0.004027( 51) 1 0.013709( 90) 0 13 C 12 -0.000160( 12) 7 0.001477( 52) 6 -0.000297( 91) 0 14 C 12 0.000060( 13) 7 -0.000196( 53) 6 0.001264( 92) 0 15 C 12 -0.000240( 14) 7 -0.001117( 54) 6 0.001689( 93) 0 16 C 3 -0.000042( 15) 2 -0.002033( 55) 1 -0.000816( 94) 0 17 H 1 0.000226( 16) 2 -0.000056( 56) 3 -0.000364( 95) 0 18 H 2 0.000144( 17) 1 0.000180( 57) 6 0.000320( 96) 0 19 H 4 -0.000135( 18) 3 0.000154( 58) 2 -0.000109( 97) 0 20 H 5 0.001071( 19) 4 0.000730( 59) 3 0.000148( 98) 0 21 H 7 -0.000318( 20) 6 -0.000453( 60) 1 -0.001285( 99) 0 22 H 9 0.000000( 21) 8 0.000099( 61) 7 0.000131( 100) 0 23 H 9 0.000062( 22) 8 -0.000497( 62) 7 -0.001154( 101) 0 24 H 9 0.000021( 23) 8 0.000227( 63) 7 0.000015( 102) 0 25 H 10 -0.000022( 24) 8 -0.000084( 64) 7 0.000198( 103) 0 26 H 10 0.000109( 25) 8 0.000065( 65) 7 0.000064( 104) 0 27 H 10 -0.000210( 26) 8 0.000051( 66) 7 -0.000131( 105) 0 28 H 11 0.000002( 27) 8 -0.000053( 67) 7 0.000101( 106) 0 29 H 11 -0.000003( 28) 8 0.000066( 68) 7 0.000125( 107) 0 30 H 11 0.000031( 29) 8 -0.000214( 69) 7 0.000081( 108) 0 31 H 13 0.000043( 30) 12 -0.000037( 70) 7 -0.000006( 109) 0 32 H 13 -0.000245( 31) 12 0.000033( 71) 7 0.000457( 110) 0 33 H 13 0.000052( 32) 12 0.000039( 72) 7 0.000316( 111) 0 34 H 14 0.000067( 33) 12 0.000086( 73) 7 0.000037( 112) 0 35 H 14 -0.000014( 34) 12 -0.000062( 74) 7 0.000100( 113) 0 36 H 14 -0.000026( 35) 12 0.000279( 75) 7 0.000365( 114) 0 37 H 15 0.000010( 36) 12 -0.000146( 76) 7 -0.000358( 115) 0 38 H 15 0.000097( 37) 12 -0.000066( 77) 7 -0.000125( 116) 0 39 H 15 0.000017( 38) 12 -0.000084( 78) 7 -0.000077( 117) 0 40 H 16 -0.000044( 39) 3 -0.000076( 79) 2 -0.000612( 118) 0 41 H 16 -0.000087( 40) 3 0.000175( 80) 2 0.000384( 119) 0 42 H 16 0.000167( 41) 3 -0.000180( 81) 2 0.000330( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.013708544 RMS 0.001920922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 15 out of a maximum of 130 on scan point 19 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 12 13 14 15 Trust test= 7.17D-01 RLast= 2.11D-01 DXMaxT set to 2.00D-01 Eigenvalues --- -0.00348 0.00178 0.00318 0.00379 0.00689 Eigenvalues --- 0.00839 0.01507 0.02803 0.03650 0.04184 Eigenvalues --- 0.04979 0.06428 0.07691 0.07797 0.07848 Eigenvalues --- 0.08050 0.08244 0.08267 0.08324 0.08502 Eigenvalues --- 0.08881 0.09085 0.09417 0.09462 0.09721 Eigenvalues --- 0.10538 0.11580 0.13008 0.13576 0.15862 Eigenvalues --- 0.17153 0.17719 0.17835 0.18322 0.18748 Eigenvalues --- 0.18830 0.19530 0.19790 0.19946 0.20172 Eigenvalues --- 0.20638 0.20887 0.21782 0.22064 0.22773 Eigenvalues --- 0.23251 0.24455 0.26585 0.28359 0.29430 Eigenvalues --- 0.29968 0.30198 0.30296 0.30721 0.31192 Eigenvalues --- 0.31635 0.31732 0.31919 0.32380 0.32605 Eigenvalues --- 0.33100 0.33249 0.33345 0.33702 0.33921 Eigenvalues --- 0.34109 0.34220 0.34578 0.35112 0.35158 Eigenvalues --- 0.35580 0.36050 0.36405 0.37255 0.37617 Eigenvalues --- 0.38114 0.38354 0.38395 0.38420 0.38458 Eigenvalues --- 0.38485 0.38509 0.38540 0.38602 0.38622 Eigenvalues --- 0.38677 0.38823 0.39052 0.39288 0.39292 Eigenvalues --- 0.39505 0.39826 0.40173 0.40610 0.40794 Eigenvalues --- 0.41085 0.41174 0.41251 0.41313 0.41611 Eigenvalues --- 0.43069 0.43933 0.45900 0.47262 0.49114 Eigenvalues --- 0.51099 0.51763 0.52713 0.55831 0.56642 Eigenvalues --- 0.61550 0.67408 0.69656 0.76666 0.83436 Eigenvalues --- 1.04438 2.15003 3.48720 24.157111000.00000 RFO step: Lambda=-3.94647567D-03. Quartic linear search produced a step of -0.04245. Maximum step size ( 0.200) exceeded in Quadratic search. -- Step size scaled by 0.072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57966 -0.00146 0.00006 -0.00045 -0.00039 2.57926 r2 2.53559 -0.00008 -0.00008 0.00079 0.00071 2.53630 r3 2.53753 0.00109 0.00009 -0.00041 -0.00032 2.53721 r4 2.57828 0.00140 -0.00008 0.00026 0.00018 2.57847 r5 2.65320 -0.00092 -0.00008 0.00017 0.00009 2.65329 r6 2.90545 -0.00144 -0.00007 -0.00141 -0.00148 2.90397 r7 3.70532 -0.00058 0.00001 -0.00102 -0.00101 3.70431 r8 3.59315 -0.00028 0.00000 -0.00104 -0.00104 3.59212 r9 3.55778 0.00000 0.00008 -0.00168 -0.00160 3.55618 r10 3.55501 -0.00010 -0.00002 0.00060 0.00058 3.55559 r11 3.69638 -0.00030 0.00006 -0.00156 -0.00150 3.69488 r12 3.55397 -0.00016 -0.00003 -0.00058 -0.00061 3.55337 r13 3.58078 0.00006 0.00000 -0.00078 -0.00078 3.58000 r14 3.56578 -0.00024 0.00003 -0.00031 -0.00028 3.56550 r15 2.82615 -0.00004 -0.00001 -0.00005 -0.00005 2.82610 r16 2.00678 0.00023 -0.00003 -0.00020 -0.00023 2.00656 r17 2.02017 0.00014 -0.00001 0.00023 0.00022 2.02038 r18 2.02043 -0.00014 0.00002 -0.00025 -0.00023 2.02019 r19 2.00594 0.00107 0.00002 0.00115 0.00117 2.00711 r20 2.07597 -0.00032 0.00002 0.00013 0.00016 2.07612 r21 2.05536 0.00000 -0.00001 0.00007 0.00006 2.05542 r22 2.05411 0.00006 -0.00003 -0.00030 -0.00033 2.05378 r23 2.05661 0.00002 0.00002 0.00011 0.00013 2.05674 r24 2.05615 -0.00002 -0.00002 0.00027 0.00024 2.05640 r25 2.05459 0.00011 -0.00002 0.00017 0.00016 2.05475 r26 2.04383 -0.00021 0.00003 -0.00030 -0.00027 2.04356 r27 2.05636 0.00000 0.00000 -0.00004 -0.00004 2.05632 r28 2.05255 0.00000 0.00003 0.00035 0.00038 2.05293 r29 2.05635 0.00003 -0.00002 -0.00010 -0.00012 2.05623 r30 2.05804 0.00004 0.00001 0.00003 0.00004 2.05808 r31 2.04777 -0.00024 0.00001 0.00026 0.00027 2.04804 r32 2.05095 0.00005 -0.00001 -0.00004 -0.00005 2.05090 r33 2.05676 0.00007 0.00000 0.00015 0.00015 2.05691 r34 2.05792 -0.00001 -0.00001 0.00015 0.00014 2.05806 r35 2.05032 -0.00003 0.00000 -0.00021 -0.00021 2.05011 r36 2.05151 0.00001 0.00001 -0.00021 -0.00021 2.05131 r37 2.05286 0.00010 -0.00002 0.00039 0.00037 2.05324 r38 2.05763 0.00002 0.00000 0.00005 0.00004 2.05767 r39 2.03733 -0.00004 0.00002 -0.00031 -0.00029 2.03704 r40 2.04022 -0.00009 0.00001 0.00004 0.00006 2.04027 r41 2.03764 0.00017 -0.00003 0.00029 0.00026 2.03790 a1 2.12114 -0.00476 0.00003 0.00050 0.00053 2.12167 a2 2.07884 -0.00232 0.00000 0.00029 0.00029 2.07914 a3 2.12108 0.00048 -0.00002 -0.00067 -0.00069 2.12038 a4 2.12080 -0.00659 -0.00002 -0.00102 -0.00104 2.11976 a5 2.14711 0.00375 0.00030 0.00594 0.00624 2.15334 a6 1.99182 -0.00931 -0.00004 -0.00963 -0.00966 1.98216 a7 1.96554 -0.00426 -0.00032 -0.00505 -0.00537 1.96017 a8 1.93723 0.00130 -0.00020 0.00812 0.00792 1.94515 a9 1.91144 0.00026 0.00021 -0.00443 -0.00422 1.90721 a10 1.98620 -0.00403 0.00011 0.00184 0.00195 1.98815 a11 1.98964 0.00148 -0.00003 0.00080 0.00078 1.99042 a12 1.90553 -0.00020 0.00008 -0.00301 -0.00292 1.90261 a13 1.93855 -0.00112 0.00006 -0.00009 -0.00002 1.93852 a14 2.10381 -0.00203 0.00026 -0.00374 -0.00348 2.10033 a15 2.04592 -0.00006 -0.00006 0.00009 0.00003 2.04595 a16 2.12149 0.00018 -0.00006 0.00026 0.00021 2.12169 a17 2.03937 0.00015 -0.00005 0.00060 0.00055 2.03992 a18 2.05150 0.00073 0.00003 0.00068 0.00071 2.05221 a19 1.83358 -0.00045 0.00006 -0.00162 -0.00156 1.83202 a20 1.87512 0.00010 0.00000 0.00147 0.00147 1.87659 a21 1.99003 -0.00050 0.00022 -0.00097 -0.00075 1.98928 a22 1.98122 0.00023 -0.00015 -0.00062 -0.00077 1.98045 a23 1.87979 -0.00008 0.00010 -0.00213 -0.00203 1.87776 a24 1.96663 0.00007 0.00014 0.00143 0.00157 1.96820 a25 1.99378 0.00005 -0.00019 -0.00026 -0.00045 1.99333 a26 1.91679 -0.00005 0.00004 0.00116 0.00120 1.91799 a27 1.96290 0.00007 -0.00015 -0.00242 -0.00257 1.96033 a28 1.95875 -0.00021 0.00010 0.00167 0.00178 1.96052 a29 1.86449 -0.00004 -0.00009 0.00052 0.00043 1.86493 a30 1.98251 0.00003 -0.00010 -0.00181 -0.00191 1.98060 a31 1.98616 0.00004 0.00015 0.00122 0.00138 1.98754 a32 1.89397 0.00009 -0.00010 0.00111 0.00101 1.89498 a33 1.92848 -0.00006 0.00020 -0.00425 -0.00405 1.92443 a34 2.03524 0.00028 -0.00010 0.00326 0.00317 2.03841 a35 2.01158 -0.00015 0.00010 -0.00134 -0.00124 2.01034 a36 1.94429 -0.00007 -0.00009 0.00148 0.00139 1.94568 a37 1.89451 -0.00008 -0.00001 0.00008 0.00006 1.89458 a38 1.89987 -0.00008 0.00002 -0.00025 -0.00023 1.89964 a39 1.90303 0.00018 0.00003 0.00012 0.00014 1.90317 a40 1.90070 -0.00018 -0.00004 0.00020 0.00016 1.90086 d1 0.01081 0.00036 -0.00012 -0.00102 -0.00113 0.00968 d2 -0.01059 0.00007 0.00017 0.00083 0.00101 -0.00958 d3 0.01151 0.00017 -0.00024 -0.00172 -0.00196 0.00955 d4 3.18220 0.00079 -0.00037 0.00301 0.00265 3.18485 d6 5.26789 0.00152 0.00048 -0.00314 -0.00266 5.26523 d7 3.24732 -0.00026 0.00064 -0.00985 -0.00921 3.23810 d8 1.09688 0.00021 0.00073 -0.00618 -0.00545 1.09144 d10 3.23143 -0.00030 -0.00056 -0.00027 -0.00083 3.23060 d11 1.20234 0.00126 -0.00065 0.00275 0.00209 1.20443 d12 5.34005 0.00169 -0.00072 0.00221 0.00149 5.34153 d13 3.18197 -0.00082 0.00012 0.00023 0.00035 3.18232 d14 3.15495 -0.00036 0.00006 -0.00196 -0.00191 3.15304 d15 3.14418 0.00032 -0.00018 0.00082 0.00064 3.14482 d16 3.12554 -0.00011 0.00026 -0.00030 -0.00004 3.12550 d17 3.11357 0.00015 0.00034 0.00111 0.00146 3.11503 d18 8.02156 -0.00129 0.00022 -0.01382 -0.01360 8.00796 d19 3.63093 0.00013 -0.00095 -0.01235 -0.01330 3.61763 d20 1.58652 -0.00115 -0.00117 -0.01467 -0.01584 1.57069 d21 5.68025 0.00001 -0.00110 -0.01198 -0.01308 5.66717 d22 2.79655 0.00020 -0.00251 0.03486 0.03235 2.82890 d23 0.74328 0.00006 -0.00265 0.03489 0.03224 0.77552 d24 4.86819 -0.00013 -0.00257 0.03261 0.03005 4.89824 d25 3.21824 0.00010 -0.00023 0.01037 0.01014 3.22838 d26 1.13734 0.00012 -0.00017 0.01106 0.01089 1.14823 d27 5.29896 0.00008 -0.00013 0.01207 0.01194 5.31090 d28 3.37289 -0.00001 0.00008 0.02139 0.02147 3.39436 d29 1.32096 0.00046 0.00020 0.02272 0.02292 1.34388 d30 5.43010 0.00032 0.00013 0.02282 0.02295 5.45306 d31 2.95876 0.00004 -0.00205 0.05089 0.04885 3.00760 d32 0.92055 0.00010 -0.00211 0.05302 0.05091 0.97146 d33 5.06052 0.00036 -0.00228 0.05587 0.05359 5.11411 d34 1.02759 -0.00036 -0.00024 0.00848 0.00824 1.03583 d35 -1.11095 -0.00012 -0.00025 0.00824 0.00798 -1.10296 d36 3.12351 -0.00008 -0.00022 0.00821 0.00799 3.13150 d37 -2.68430 -0.00061 0.00364 -0.09169 -0.08805 -2.77235 d38 1.49546 0.00038 0.00351 -0.08924 -0.08573 1.40973 d39 -0.60734 0.00033 0.00361 -0.09147 -0.08787 -0.69521 d5 9.98446 -0.00375 -0.00033 -0.01661 -0.01694 9.96752 d9 6.02139 0.01371 0.00000 0.00000 0.00000 6.02139 Item Value Threshold Converged? Maximum Force 0.009308 0.002500 NO RMS Force 0.001463 0.001667 YES Maximum Displacement 0.088049 0.010000 NO RMS Displacement 0.017630 0.006667 NO Predicted change in Energy=-3.616586D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.364887( 1) 3 3 N 2 1.342151( 2) 1 121.563( 42) 4 4 C 3 1.342633( 3) 2 119.126( 43) 1 0.555( 82) 0 5 5 C 4 1.364466( 4) 3 121.489( 44) 2 -0.549( 83) 0 6 6 C 1 1.404063( 5) 2 121.453( 45) 3 0.547( 84) 0 7 7 C 6 1.536717( 6) 1 123.378( 46) 2 182.478( 85) 0 8 8 Si 7 1.960237( 7) 6 113.569( 47) 1 571.097( 86) 0 9 9 C 8 1.900866( 8) 7 112.310( 48) 6 301.675( 87) 0 10 10 C 8 1.881849( 9) 7 111.449( 49) 6 185.530( 88) 0 11 11 C 8 1.881535( 10) 7 109.275( 50) 6 62.535( 89) 0 12 12 Si 7 1.955246( 11) 6 113.912( 51) 1 345.000( 90) 0 13 13 C 12 1.880360( 12) 7 114.043( 52) 6 185.100( 91) 0 14 14 C 12 1.894455( 13) 7 109.012( 53) 6 69.009( 92) 0 15 15 C 12 1.886781( 14) 7 111.069( 54) 6 306.047( 93) 0 16 16 C 3 1.495507( 15) 2 120.340( 55) 1 182.334( 94) 0 17 17 H 1 1.061825( 16) 2 117.225( 56) 3 180.656( 95) 0 18 18 H 2 1.069141( 17) 1 121.564( 57) 6 180.185( 96) 0 19 19 H 4 1.069040( 18) 3 116.879( 58) 2 179.078( 97) 0 20 20 H 5 1.062116( 19) 4 117.583( 59) 3 178.478( 98) 0 21 21 H 7 1.098637( 20) 6 104.967( 60) 1 458.822( 99) 0 22 22 H 9 1.087680( 21) 8 107.521( 61) 7 207.275(100) 0 23 23 H 9 1.086812( 22) 8 113.977( 62) 7 89.994(101) 0 24 24 H 9 1.088380( 23) 8 113.471( 63) 7 324.705(102) 0 25 25 H 10 1.088200( 24) 8 107.588( 64) 7 162.084(103) 0 26 26 H 10 1.087325( 25) 8 112.769( 65) 7 44.434(104) 0 27 27 H 10 1.081403( 26) 8 114.209( 66) 7 280.649(105) 0 28 28 H 11 1.088158( 27) 8 109.893( 67) 7 184.972(106) 0 29 29 H 11 1.086362( 28) 8 112.319( 68) 7 65.789(107) 0 30 30 H 11 1.088109( 29) 8 112.330( 69) 7 304.292(108) 0 31 31 H 13 1.089088( 30) 12 106.852( 70) 7 194.482(109) 0 32 32 H 13 1.083775( 31) 12 113.480( 71) 7 76.999(110) 0 33 33 H 13 1.085287( 32) 12 113.877( 72) 7 312.437(111) 0 34 34 H 14 1.088468( 33) 12 108.574( 73) 7 172.323(112) 0 35 35 H 14 1.089076( 34) 12 110.262( 74) 7 55.660(113) 0 36 36 H 14 1.084871( 35) 12 116.792( 75) 7 293.017(114) 0 37 37 H 15 1.085505( 36) 12 115.184( 76) 7 59.349(115) 0 38 38 H 15 1.086525( 37) 12 111.480( 77) 7 -63.195(116) 0 39 39 H 15 1.088874( 38) 12 108.551( 78) 7 179.422(117) 0 40 40 H 16 1.077953( 39) 3 108.841( 79) 2 -158.844(118) 0 41 41 H 16 1.079665( 40) 3 109.044( 80) 2 80.772(119) 0 42 42 H 16 1.078408( 41) 3 108.911( 81) 2 -39.833(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.364887 3 7 0 1.143602 0.000000 2.067414 4 6 0 2.314313 0.011352 1.410168 5 6 0 2.366213 0.011712 0.046690 6 6 0 1.197704 -0.011433 -0.732644 7 6 0 1.250459 0.043554 -2.267470 8 14 0 2.784391 -0.906540 -3.033566 9 6 0 4.442973 -0.233334 -2.393885 10 6 0 2.884737 -0.661940 -4.896752 11 6 0 2.663040 -2.733443 -2.600122 12 14 0 -0.461789 -0.332617 -3.133317 13 6 0 -0.369556 -0.415732 -5.009573 14 6 0 -1.655946 1.096566 -2.786349 15 6 0 -1.173085 -1.977712 -2.543687 16 6 0 1.112243 -0.052554 3.561668 17 1 0 -0.944135 0.010813 -0.485763 18 1 0 -0.910948 0.005757 1.924531 19 1 0 3.202431 0.026295 2.005037 20 1 0 3.325016 0.046024 -0.408956 21 1 0 1.456465 1.095835 -2.506779 22 1 0 5.191085 -0.423828 -3.160102 23 1 0 4.801770 -0.725532 -1.493793 24 1 0 4.439126 0.842286 -2.227756 25 1 0 3.893383 -0.925112 -5.209086 26 1 0 2.720471 0.370678 -5.195070 27 1 0 2.206308 -1.285251 -5.463011 28 1 0 3.553356 -3.255659 -2.944674 29 1 0 1.808583 -3.212911 -3.069373 30 1 0 2.586130 -2.899630 -1.527533 31 1 0 -1.393091 -0.366785 -5.378481 32 1 0 0.053802 -1.341883 -5.380490 33 1 0 0.170524 0.410924 -5.459909 34 1 0 -2.555956 0.948345 -3.380298 35 1 0 -1.218385 2.040359 -3.108656 36 1 0 -1.977431 1.226601 -1.758398 37 1 0 -1.354090 -2.046397 -1.475586 38 1 0 -0.529867 -2.809853 -2.816358 39 1 0 -2.127467 -2.140934 -3.041844 40 1 0 2.048104 0.322669 3.942921 41 1 0 0.962730 -1.074832 3.875151 42 1 0 0.307907 0.571994 3.916560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364887 0.000000 3 N 2.362631 1.342151 0.000000 4 C 2.710119 2.314783 1.342633 0.000000 5 C 2.366703 2.708643 2.361830 1.364466 0.000000 6 C 1.404063 2.415422 2.800603 2.416397 1.404746 7 C 2.589781 3.841818 4.336420 3.828556 2.569292 8 Si 4.216299 5.284037 5.434519 4.561828 3.241302 9 C 5.052241 5.824330 5.553690 4.365991 3.213935 10 C 5.721717 6.925893 7.208974 6.368354 5.016003 11 C 4.617806 5.503162 5.618389 4.872159 3.824866 12 Si 3.184581 4.534062 5.453028 5.335570 4.269497 13 C 5.040360 6.398684 7.248877 6.971272 5.764802 14 C 3.421747 4.601888 5.709548 5.878044 5.037934 15 C 3.428968 4.534802 5.526358 5.634828 4.816066 16 C 3.731665 2.462863 1.495507 2.465362 3.732512 17 H 1.061825 2.077598 3.298101 3.769885 3.352896 18 H 2.129244 1.069141 2.059521 3.266023 3.777051 19 H 3.778416 3.265891 2.059941 1.069040 2.129459 20 H 3.350387 3.768868 3.300468 2.081329 1.062116 21 H 3.099369 4.279246 4.714019 4.153851 2.919446 22 H 6.092063 6.899458 6.624852 5.417801 4.295707 23 H 5.080828 5.635197 5.156625 3.894025 2.974652 24 H 5.037676 5.772553 5.478905 4.294155 3.187463 25 H 6.568778 7.696193 7.833554 6.869130 5.552753 26 H 5.875978 7.111357 7.440939 6.627461 5.265966 27 H 6.030270 7.289709 7.712879 6.995244 5.662551 28 H 5.647722 6.465135 6.444164 5.583300 4.586205 29 H 4.797376 5.766839 6.095209 5.542375 4.518738 30 H 4.174839 4.843760 4.838634 4.144609 3.316995 31 H 5.568060 6.895524 7.874687 7.744261 6.611211 32 H 5.545559 6.877766 7.645887 7.283831 6.052582 33 H 5.478005 6.839282 7.601074 7.207874 5.941637 34 H 4.342659 5.472573 6.653093 6.895363 6.070360 35 H 3.912962 5.065582 6.044315 6.084126 5.188541 36 H 2.916633 3.894829 5.087458 5.471353 4.858142 37 H 2.863329 3.753610 4.793647 5.100890 4.515949 38 H 4.013466 5.065457 5.877670 5.823408 4.954347 39 H 4.285152 5.341254 6.433351 6.646966 5.862260 40 H 4.454825 3.308338 2.107075 2.565662 3.921544 41 H 4.135083 2.895434 2.110899 3.013754 4.219889 42 H 3.970066 2.633063 2.108294 3.259138 4.418873 6 7 8 9 10 6 C 0.000000 7 C 1.536717 0.000000 8 Si 2.934798 1.960237 0.000000 9 C 3.652497 3.206991 1.900866 0.000000 10 C 4.539717 3.175170 1.881849 2.979286 0.000000 11 C 3.611651 3.133330 1.881535 3.075913 3.100771 12 Si 2.936036 1.955246 3.298034 4.961180 3.797025 13 C 4.572952 3.217844 3.754048 5.480468 3.265543 14 C 3.686283 3.134527 4.877514 6.254556 5.306971 15 C 3.573062 3.167866 4.129044 5.882635 4.871764 16 C 4.295359 5.831569 6.857295 6.826056 8.663599 17 H 2.156135 2.826976 4.608117 5.720268 5.879598 18 H 3.392240 4.716565 6.250644 6.882612 7.834727 19 H 3.393413 4.697320 5.141251 4.577867 6.943291 20 H 2.152564 2.785295 2.843983 2.295172 4.564578 21 H 2.107263 1.098637 2.459756 3.270881 3.292674 22 H 4.691451 4.067403 2.457884 1.087680 2.896876 23 H 3.752144 3.715089 2.544305 1.086812 3.906301 24 H 3.670288 3.287423 2.538872 1.088380 3.435456 25 H 5.304718 4.071420 2.441944 2.950587 1.088200 26 H 4.730547 3.292231 2.511467 3.343423 1.087325 27 H 5.001627 3.590383 2.525827 3.940652 1.081403 28 H 4.578993 4.080042 2.473372 3.198317 3.314368 29 H 4.010354 3.399869 2.504562 4.034126 3.317359 30 H 3.301705 3.315698 2.505964 3.362673 4.055621 31 H 5.331257 4.103063 4.820925 6.556315 4.314973 32 H 4.968006 3.611415 3.626802 5.423423 2.951359 33 H 4.855978 3.390116 3.801994 5.298056 2.972396 34 H 4.692676 4.067656 5.663932 7.166197 5.873141 35 H 3.961410 3.284816 4.971124 6.142601 5.228318 36 H 3.558986 3.475345 5.371340 6.614895 6.087407 37 H 3.347341 3.432004 4.566575 6.142996 5.620387 38 H 3.893267 3.407751 3.828066 5.616589 4.538842 39 H 4.574270 4.096587 5.064598 6.872370 5.545295 40 H 4.764001 6.267623 7.122110 6.797031 8.933600 41 H 4.734745 6.250230 7.146828 7.219489 8.989487 42 H 4.769405 6.277729 7.524845 7.587426 9.264832 11 12 13 14 15 11 C 0.000000 12 Si 3.976534 0.000000 13 C 4.513743 1.880360 0.000000 14 C 5.775577 1.894455 2.980699 0.000000 15 C 3.910264 1.886781 3.027547 3.121414 0.000000 16 C 6.896361 6.883228 8.705964 7.020019 6.797376 17 H 5.001317 2.712958 4.580059 2.641635 2.870837 18 H 6.383502 5.089015 6.967967 4.892574 4.895696 19 H 5.395794 6.321235 7.884113 6.907003 6.622090 20 H 3.600675 4.680321 5.918510 5.618329 5.374523 21 H 4.015957 2.472393 3.447197 3.124942 4.045070 22 H 3.469713 5.653673 5.860148 7.023753 6.580059 23 H 3.135258 5.526978 6.260935 6.833216 6.194282 24 H 4.009860 5.120489 5.696011 6.125895 6.288809 25 H 3.404482 4.860802 4.297897 6.383720 5.820774 26 H 4.046309 3.856453 3.193918 5.047957 5.263510 27 H 3.240679 3.667933 2.756219 5.268261 4.519098 28 H 1.088158 4.970025 5.264811 6.789974 4.912553 29 H 1.086362 3.668075 4.041396 5.536664 3.269924 30 H 1.088109 4.296267 5.199080 5.962332 4.001774 31 H 5.456423 2.430896 1.089088 2.988250 3.267958 32 H 4.058942 2.516792 1.083775 3.949536 3.155469 33 H 4.927278 2.523035 1.085287 3.309685 4.001902 34 H 6.434451 2.467265 3.048867 1.088468 3.342763 35 H 6.173593 2.490795 3.219686 1.089076 4.057849 36 H 6.158281 2.572689 3.981540 1.084871 3.395773 37 H 4.227759 2.545842 4.014654 3.418689 1.085505 38 H 3.201133 2.498359 3.250802 4.065595 1.086525 39 H 4.847179 2.460256 3.152544 3.281617 1.088874 40 H 7.247715 7.536717 9.302552 7.720232 7.598940 41 H 6.897189 7.190185 9.008204 7.479841 6.824836 42 H 7.677220 7.149232 9.006132 7.004348 7.101347 16 17 18 19 20 16 C 0.000000 17 H 4.540308 0.000000 18 H 2.603252 2.410528 0.000000 19 H 2.607336 4.837182 4.114218 0.000000 20 H 4.546639 4.269986 4.836339 2.417184 0.000000 21 H 6.185737 3.320341 5.140957 4.954675 2.999075 22 H 7.871276 6.706856 7.954423 5.553019 3.357347 23 H 6.294696 5.879945 6.697378 3.919814 1.988209 24 H 6.736936 5.718862 6.823823 4.484617 2.276688 25 H 9.242414 6.825490 8.650816 7.309320 4.930254 26 H 8.913247 5.977994 8.000568 7.224432 4.835056 27 H 9.173950 6.031424 8.121562 7.647494 5.344837 28 H 7.651888 6.078117 7.367225 5.949286 4.169307 29 H 7.378580 4.964362 6.534122 6.179393 4.471917 30 H 6.014827 4.692412 5.708553 4.628165 3.236363 31 H 9.289871 4.927762 7.328386 8.705727 6.864920 32 H 9.096420 5.175328 7.490676 8.144433 6.110915 33 H 9.082428 5.113187 7.474202 8.066339 5.966247 34 H 7.915073 3.443148 5.633448 7.937949 6.650480 35 H 7.369216 3.327738 5.437564 7.053363 5.648738 36 H 6.283743 2.040942 4.023906 6.514226 5.597383 37 H 5.952490 2.319467 3.996061 6.096939 5.235452 38 H 7.139919 3.682316 5.527108 6.724555 5.367657 39 H 7.646138 3.544551 5.545546 7.653476 6.437737 40 H 1.077953 5.353876 3.595875 2.275016 4.543772 41 H 1.079665 4.881837 2.912604 3.118664 5.018992 42 H 1.078408 4.611180 2.403001 3.511406 5.299969 21 22 23 24 25 21 H 0.000000 22 H 4.084555 0.000000 23 H 3.941394 1.737578 0.000000 24 H 3.006394 1.742915 1.768691 0.000000 25 H 4.162362 2.476621 3.829936 3.508542 0.000000 26 H 3.057854 3.297918 4.385537 3.461379 1.747853 27 H 3.869256 3.867083 4.775396 4.469762 1.743674 28 H 4.850176 3.278389 3.172560 4.253435 3.267205 29 H 4.359563 4.385035 4.198652 4.906393 3.762816 30 H 4.266006 3.947236 3.104336 4.233892 4.377381 31 H 4.301849 6.948081 7.320916 6.738226 5.318574 32 H 4.020964 5.671387 6.166807 5.825925 3.865936 33 H 3.292981 5.584976 6.202424 5.371579 3.963280 34 H 4.109052 7.870704 7.777976 7.090189 6.960480 35 H 2.899863 6.867034 6.819106 5.849683 6.271841 36 H 3.516933 7.488411 7.059632 6.445168 7.141678 37 H 4.340070 6.950513 6.296001 6.517024 6.536992 38 H 4.392694 6.208105 5.875366 6.194793 5.370524 39 H 4.858759 7.518220 7.239762 7.258270 6.513508 40 H 6.522764 7.803109 6.183790 6.638089 9.419195 41 H 6.759039 8.233928 6.609523 7.280532 9.546439 42 H 6.546211 8.655416 7.151944 7.408957 9.918386 26 27 28 29 30 26 H 0.000000 27 H 1.754496 0.000000 28 H 4.348367 3.469736 0.000000 29 H 4.265235 3.098961 1.749746 0.000000 30 H 4.915668 4.270653 1.752305 1.754991 0.000000 31 H 4.183167 3.715696 6.223853 4.866532 6.089278 32 H 3.174645 2.154832 4.673609 3.452719 4.866677 33 H 2.563980 2.649800 5.586931 4.640052 5.679657 34 H 5.609615 5.657367 7.428803 6.038371 6.684362 35 H 4.759784 5.322705 7.130512 6.063079 6.432556 36 H 5.883332 6.126763 7.217167 5.980119 6.156717 37 H 6.023193 5.399568 5.263417 3.728728 4.031877 38 H 5.132128 4.100712 4.109491 2.386382 3.373213 39 H 5.869163 5.037445 5.789975 4.079508 5.008668 40 H 9.162819 9.543688 7.906274 7.856841 6.371699 41 H 9.351367 9.422953 7.614287 7.315276 5.929107 42 H 9.427767 9.748315 8.500612 8.085839 6.846942 31 32 33 34 35 31 H 0.000000 32 H 1.744798 0.000000 33 H 1.748243 1.758484 0.000000 34 H 2.659804 4.007088 3.470921 0.000000 35 H 3.313151 4.268401 3.180018 1.747964 0.000000 36 H 3.998166 4.882885 4.356629 1.744327 1.749728 37 H 4.249142 4.210318 4.923180 3.747118 4.403057 38 H 3.643928 3.011707 4.225200 4.306637 4.907551 39 H 3.024365 3.296314 4.199974 3.137164 4.279498 40 H 9.960206 9.678531 9.588863 8.672853 7.958967 41 H 9.575016 9.303998 9.485695 8.313600 7.952059 42 H 9.495920 9.495401 9.378859 7.847770 7.337529 36 37 38 39 40 36 H 0.000000 37 H 3.343808 0.000000 38 H 4.416751 1.749251 0.000000 39 H 3.606943 1.749347 1.746604 0.000000 40 H 7.037547 6.822581 7.883304 8.502451 0.000000 41 H 6.758552 5.911174 7.072089 7.650537 1.770773 42 H 6.152758 6.220405 7.580960 7.855598 1.758165 41 42 41 H 0.000000 42 H 1.772722 0.000000 Interatomic angles: C1-C2-N3=121.5628 C2-N3-C4=119.1258 N3-C4-C5=121.489 C2-C1-C6=121.4533 C1-C6-C7=123.3776 C6-C7-Si8=113.5693 C7-Si8-C9=112.3096 C7-Si8-C10=111.4488 C9-Si8-C10=103.9234 C7-Si8-C11=109.2754 C9-Si8-C11=108.8218 C10-Si8-C11=110.9606 C6-C7-Si12=113.9125 Si8-C7-Si12=114.7687 C7-Si12-C13=114.0425 C7-Si12-C14=109.0116 C13-Si12-C14=104.3009 C7-Si12-C15=111.0692 C13-Si12-C15=106.9643 C14-Si12-C15=111.2785 C2-N3-C16=120.3399 C4-N3-C16=120.5101 C2-C1-H17=117.2246 C6-C1-H17=121.3221 C1-C2-H18=121.5641 N3-C2-H18=116.8721 N3-C4-H19=116.879 C5-C4-H19=121.6309 C4-C5-H20=117.583 C6-C7-H21=104.9671 Si8-C7-H21=103.4367 Si12-C7-H21=104.5971 Si8-C9-H22=107.5206 Si8-C9-H23=113.9771 H22-C9-H23=106.0833 Si8-C9-H24=113.4712 H22-C9-H24=106.4418 H23-C9-H24=108.8036 Si8-C10-H25=107.5876 Si8-C10-H26=112.7693 H25-C10-H26=106.9152 Si8-C10-H27=114.2092 H25-C10-H27=106.9662 H26-C10-H27=107.9959 Si8-C11-H28=109.8927 Si8-C11-H29=112.3187 H28-C11-H29=107.1545 Si8-C11-H30=112.3297 H28-C11-H30=107.2569 H29-C11-H30=107.6249 Si12-C13-H31=106.8524 Si12-C13-H32=113.4802 H31-C13-H32=106.8338 Si12-C13-H33=113.8775 H31-C13-H33=107.0315 H32-C13-H33=108.331 Si12-C14-H34=108.5744 Si12-C14-H35=110.2617 H34-C14-H35=106.7818 Si12-C14-H36=116.7923 H34-C14-H36=106.7586 H35-C14-H36=107.1938 Si12-C15-H37=115.184 Si12-C15-H38=111.4795 H37-C15-H38=107.2887 Si12-C15-H39=108.5512 H37-C15-H39=107.1291 H38-C15-H39=106.8136 N3-C16-H40=108.8414 N3-C16-H41=109.0435 H40-C16-H41=110.3113 N3-C16-H42=108.9111 H40-C16-H42=109.2417 H41-C16-H42=110.4578 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.633589 -1.192671 -0.073312 2 6 0 -2.988884 -1.180356 0.087750 3 7 0 -3.696424 -0.043195 0.000445 4 6 0 -3.055324 1.106812 -0.262498 5 6 0 -1.701922 1.145776 -0.431472 6 6 0 -0.915166 -0.013263 -0.326800 7 6 0 0.601925 0.016871 -0.569754 8 14 0 1.461427 1.668135 0.044343 9 6 0 0.732351 3.213770 -0.787975 10 6 0 3.281775 1.714147 -0.430603 11 6 0 1.247711 1.823919 1.907199 12 14 0 1.520984 -1.628075 -0.047765 13 6 0 3.393062 -1.541433 -0.201297 14 6 0 1.018162 -3.018437 -1.232258 15 6 0 1.135855 -2.081288 1.742826 16 6 0 -5.173701 -0.052900 0.233038 17 1 0 -1.144301 -2.132247 -0.000732 18 1 0 -3.537348 -2.076930 0.283718 19 1 0 -3.655504 1.988148 -0.339152 20 1 0 -1.261872 2.084645 -0.661629 21 1 0 0.713560 0.061822 -1.661780 22 1 0 1.509157 3.974955 -0.802709 23 1 0 -0.106444 3.649925 -0.251923 24 1 0 0.440469 3.051398 -1.823838 25 1 0 3.614199 2.747865 -0.359198 26 1 0 3.457548 1.395357 -1.455178 27 1 0 3.923527 1.130948 0.215513 28 1 0 1.643731 2.778889 2.246741 29 1 0 1.777690 1.046128 2.449736 30 1 0 0.202944 1.782277 2.208377 31 1 0 3.762506 -2.564143 -0.140550 32 1 0 3.867000 -0.988330 0.601215 33 1 0 3.737964 -1.134471 -1.146428 34 1 0 1.633262 -3.891690 -1.022874 35 1 0 1.223002 -2.729123 -2.262028 36 1 0 -0.015115 -3.346404 -1.190777 37 1 0 0.084942 -2.240411 1.963240 38 1 0 1.499230 -1.323885 2.431911 39 1 0 1.658081 -3.005209 1.986335 40 1 0 -5.604705 0.820104 -0.229652 41 1 0 -5.363022 -0.045784 1.295951 42 1 0 -5.592814 -0.937985 -0.218550 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5534582 0.3063780 0.2270560 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1418.4907083292 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65544831 A.U. after 11 cycles Convg = 0.9704D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000288168 -0.003306043 -0.000128107 2 6 -0.000146494 0.000235604 -0.000000163 3 7 0.001216765 -0.001072037 -0.000048143 4 6 -0.000290166 0.000217217 0.000101867 5 6 -0.000204043 0.000385644 0.000027000 6 6 0.001253342 0.005309450 0.000500655 7 6 0.000382992 -0.004564881 -0.000907906 8 14 -0.000511238 -0.000358459 0.000135158 9 6 0.000213005 0.000022911 -0.000488394 10 6 -0.000027159 -0.000019887 0.000109461 11 6 0.000167500 0.000071122 0.000018761 12 14 0.000040188 0.002012679 0.000206566 13 6 0.000077648 0.000088069 0.000066368 14 6 0.000024578 -0.000040812 -0.000015099 15 6 -0.000268550 0.000468374 0.000435180 16 6 -0.000824625 0.000720214 0.000008553 17 1 -0.000427819 -0.000177335 -0.000375630 18 1 -0.000079110 -0.000091670 0.000145381 19 1 -0.000059547 -0.000048798 -0.000120876 20 1 -0.000688674 0.000295590 0.000484144 21 1 -0.000225642 0.000027283 0.000394107 22 1 0.000050994 0.000004728 0.000013799 23 1 0.000321583 -0.000055391 -0.000300099 24 1 -0.000027817 -0.000031770 0.000044804 25 1 0.000008127 -0.000040140 -0.000068364 26 1 -0.000026449 0.000054107 -0.000007626 27 1 -0.000388426 -0.000072244 -0.000047068 28 1 0.000015099 -0.000016078 -0.000016044 29 1 -0.000087613 0.000010641 -0.000056950 30 1 -0.000024416 0.000085048 0.000053585 31 1 0.000008094 0.000017548 -0.000077433 32 1 0.000175529 -0.000037153 -0.000023431 33 1 0.000193089 0.000009867 -0.000031830 34 1 -0.000073301 0.000008541 -0.000024936 35 1 -0.000004543 -0.000024860 -0.000073968 36 1 0.000130644 0.000139377 -0.000000724 37 1 0.000123331 -0.000052557 0.000128312 38 1 0.000299942 0.000016432 -0.000124169 39 1 -0.000058923 0.000030997 0.000093018 40 1 0.000108013 -0.000311328 -0.000077260 41 1 0.000204743 0.000118549 0.000032151 42 1 -0.000282485 -0.000028548 0.000015353 ------------------------------------------------------------------- Cartesian Forces: Max 0.005309450 RMS 0.000770320 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000568( 1) 3 N 2 -0.000477( 2) 1 0.001512( 42) 4 C 3 -0.001317( 3) 2 -0.002560( 43) 1 0.003986( 82) 0 5 C 4 -0.000545( 4) 3 -0.001946( 44) 2 0.001480( 83) 0 6 C 1 0.001511( 5) 2 0.004316( 45) 3 0.003400( 84) 0 7 C 6 0.000501( 6) 1 -0.006071( 46) 2 0.001563( 85) 0 8 Si 7 0.000158( 7) 6 0.006324( 47) 1 0.002528( 86) 0 9 C 8 0.000220( 8) 7 0.002767( 48) 6 -0.001832( 87) 0 10 C 8 -0.000020( 9) 7 -0.001451( 49) 6 -0.001113( 88) 0 11 C 8 -0.000151( 10) 7 -0.000057( 50) 6 -0.000231( 89) 0 12 Si 7 -0.001339( 11) 6 0.000380( 51) 1 0.008502( 90) 0 13 C 12 0.000085( 12) 7 -0.002005( 52) 6 0.000133( 91) 0 14 C 12 -0.000008( 13) 7 -0.000290( 53) 6 0.000889( 92) 0 15 C 12 -0.000274( 14) 7 -0.001622( 54) 6 0.001331( 93) 0 16 C 3 -0.000022( 15) 2 -0.002035( 55) 1 -0.001133( 94) 0 17 H 1 0.000550( 16) 2 0.000279( 56) 3 -0.000325( 95) 0 18 H 2 0.000143( 17) 1 0.000167( 57) 6 0.000159( 96) 0 19 H 4 -0.000117( 18) 3 0.000136( 58) 2 0.000085( 97) 0 20 H 5 -0.000820( 19) 4 -0.000295( 59) 3 -0.000569( 98) 0 21 H 7 -0.000102( 20) 6 -0.000804( 60) 1 -0.000433( 99) 0 22 H 9 0.000025( 21) 8 0.000094( 61) 7 -0.000023( 100) 0 23 H 9 -0.000117( 22) 8 0.000467( 62) 7 0.000680( 101) 0 24 H 9 -0.000024( 23) 8 -0.000024( 63) 7 0.000104( 102) 0 25 H 10 0.000037( 24) 8 0.000112( 64) 7 0.000089( 103) 0 26 H 10 0.000057( 25) 8 -0.000020( 65) 7 -0.000032( 104) 0 27 H 10 0.000310( 26) 8 -0.000248( 66) 7 0.000406( 105) 0 28 H 11 0.000025( 27) 8 0.000005( 67) 7 -0.000020( 106) 0 29 H 11 0.000089( 28) 8 -0.000114( 68) 7 -0.000012( 107) 0 30 H 11 0.000042( 29) 8 -0.000188( 69) 7 0.000048( 108) 0 31 H 13 0.000019( 30) 12 0.000153( 70) 7 0.000042( 109) 0 32 H 13 0.000108( 31) 12 -0.000021( 71) 7 -0.000272( 110) 0 33 H 13 0.000117( 32) 12 -0.000015( 72) 7 0.000295( 111) 0 34 H 14 0.000073( 33) 12 0.000054( 73) 7 0.000013( 112) 0 35 H 14 -0.000001( 34) 12 -0.000063( 74) 7 0.000139( 113) 0 36 H 14 -0.000023( 35) 12 0.000076( 75) 7 0.000341( 114) 0 37 H 15 0.000109( 36) 12 -0.000016( 76) 7 -0.000278( 115) 0 38 H 15 0.000196( 37) 12 -0.000525( 77) 7 0.000080( 116) 0 39 H 15 0.000004( 38) 12 0.000050( 78) 7 -0.000218( 117) 0 40 H 16 -0.000042( 39) 3 -0.000118( 79) 2 -0.000638( 118) 0 41 H 16 -0.000131( 40) 3 0.000144( 80) 2 0.000360( 119) 0 42 H 16 0.000199( 41) 3 -0.000091( 81) 2 0.000382( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.008502020 RMS 0.001473396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 16 out of a maximum of 130 on scan point 19 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 13 14 15 16 Trust test= 2.49D-01 RLast= 1.93D-01 DXMaxT set to 1.00D-01 Eigenvalues --- -0.00185 0.00204 0.00321 0.00377 0.00690 Eigenvalues --- 0.00846 0.01538 0.02884 0.03657 0.04185 Eigenvalues --- 0.04988 0.06535 0.07691 0.07797 0.07849 Eigenvalues --- 0.08050 0.08244 0.08267 0.08324 0.08507 Eigenvalues --- 0.08883 0.09086 0.09417 0.09464 0.09730 Eigenvalues --- 0.10540 0.11587 0.13019 0.13588 0.15864 Eigenvalues --- 0.17153 0.17721 0.17837 0.18322 0.18748 Eigenvalues --- 0.18830 0.19532 0.19793 0.19948 0.20172 Eigenvalues --- 0.20639 0.20892 0.21783 0.22066 0.22776 Eigenvalues --- 0.23251 0.24455 0.26592 0.28362 0.29431 Eigenvalues --- 0.29969 0.30198 0.30296 0.30721 0.31193 Eigenvalues --- 0.31636 0.31732 0.31919 0.32380 0.32605 Eigenvalues --- 0.33100 0.33250 0.33345 0.33703 0.33921 Eigenvalues --- 0.34110 0.34222 0.34578 0.35112 0.35158 Eigenvalues --- 0.35580 0.36062 0.36405 0.37257 0.37617 Eigenvalues --- 0.38114 0.38353 0.38396 0.38420 0.38459 Eigenvalues --- 0.38485 0.38509 0.38540 0.38602 0.38622 Eigenvalues --- 0.38677 0.38824 0.39052 0.39288 0.39292 Eigenvalues --- 0.39505 0.39828 0.40174 0.40611 0.40795 Eigenvalues --- 0.41089 0.41175 0.41251 0.41313 0.41611 Eigenvalues --- 0.43069 0.43933 0.45900 0.47262 0.49114 Eigenvalues --- 0.51098 0.51766 0.52761 0.55830 0.56644 Eigenvalues --- 0.61552 0.67520 0.69691 0.76689 0.83436 Eigenvalues --- 1.04581 2.15001 3.48753 24.157131000.00000 RFO step: Lambda=-2.08281849D-03. Quartic linear search produced a step of -0.28608. Maximum step size ( 0.100) exceeded in Quadratic search. -- Step size scaled by 0.035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57926 0.00057 0.00011 -0.00037 -0.00026 2.57900 r2 2.53630 -0.00048 -0.00020 0.00043 0.00023 2.53653 r3 2.53721 -0.00132 0.00009 -0.00064 -0.00054 2.53666 r4 2.57847 -0.00054 -0.00005 0.00050 0.00044 2.57891 r5 2.65329 0.00151 -0.00003 0.00062 0.00059 2.65389 r6 2.90397 0.00050 0.00042 0.00089 0.00131 2.90528 r7 3.70431 0.00016 0.00029 0.00041 0.00070 3.70501 r8 3.59212 0.00022 0.00030 0.00024 0.00054 3.59265 r9 3.55618 -0.00002 0.00046 -0.00007 0.00039 3.55657 r10 3.55559 -0.00015 -0.00017 -0.00003 -0.00020 3.55539 r11 3.69488 -0.00134 0.00043 -0.00082 -0.00039 3.69449 r12 3.55337 0.00009 0.00017 0.00018 0.00035 3.55372 r13 3.58000 -0.00001 0.00022 -0.00025 -0.00003 3.57997 r14 3.56550 -0.00027 0.00008 0.00015 0.00023 3.56572 r15 2.82610 -0.00002 0.00002 0.00005 0.00007 2.82617 r16 2.00656 0.00055 0.00006 0.00014 0.00020 2.00676 r17 2.02038 0.00014 -0.00006 0.00010 0.00004 2.02043 r18 2.02019 -0.00012 0.00007 -0.00011 -0.00004 2.02015 r19 2.00711 -0.00082 -0.00033 -0.00030 -0.00063 2.00648 r20 2.07612 -0.00010 -0.00004 -0.00042 -0.00046 2.07566 r21 2.05542 0.00002 -0.00002 -0.00002 -0.00004 2.05538 r22 2.05378 -0.00012 0.00010 0.00013 0.00023 2.05401 r23 2.05674 -0.00002 -0.00004 -0.00003 -0.00007 2.05667 r24 2.05640 0.00004 -0.00007 0.00004 -0.00003 2.05637 r25 2.05475 0.00006 -0.00004 0.00009 0.00004 2.05479 r26 2.04356 0.00031 0.00008 -0.00010 -0.00002 2.04354 r27 2.05632 0.00003 0.00001 0.00001 0.00002 2.05634 r28 2.05293 0.00009 -0.00011 -0.00001 -0.00012 2.05281 r29 2.05623 0.00004 0.00003 0.00004 0.00007 2.05630 r30 2.05808 0.00002 -0.00001 0.00000 -0.00001 2.05807 r31 2.04804 0.00011 -0.00008 -0.00002 -0.00010 2.04794 r32 2.05090 0.00012 0.00002 0.00002 0.00004 2.05093 r33 2.05691 0.00007 -0.00004 0.00009 0.00004 2.05695 r34 2.05806 0.00000 -0.00004 0.00010 0.00006 2.05811 r35 2.05011 -0.00002 0.00006 -0.00017 -0.00011 2.05000 r36 2.05131 0.00011 0.00006 -0.00013 -0.00007 2.05124 r37 2.05324 0.00020 -0.00011 0.00015 0.00004 2.05328 r38 2.05767 0.00000 -0.00001 0.00000 -0.00002 2.05766 r39 2.03704 -0.00004 0.00008 -0.00016 -0.00007 2.03696 r40 2.04027 -0.00013 -0.00002 -0.00002 -0.00004 2.04023 r41 2.03790 0.00020 -0.00007 0.00016 0.00009 2.03798 a1 2.12167 0.00151 -0.00015 -0.00014 -0.00029 2.12138 a2 2.07914 -0.00256 -0.00008 -0.00005 -0.00014 2.07900 a3 2.12038 -0.00195 0.00020 0.00012 0.00032 2.12070 a4 2.11976 0.00432 0.00030 0.00019 0.00049 2.12025 a5 2.15334 -0.00607 -0.00178 -0.00177 -0.00356 2.14979 a6 1.98216 0.00632 0.00276 0.00015 0.00291 1.98507 a7 1.96017 0.00277 0.00154 0.00170 0.00324 1.96341 a8 1.94515 -0.00145 -0.00227 0.00054 -0.00173 1.94342 a9 1.90721 -0.00006 0.00121 -0.00093 0.00028 1.90749 a10 1.98815 0.00038 -0.00056 -0.00070 -0.00126 1.98689 a11 1.99042 -0.00200 -0.00022 0.00091 0.00069 1.99111 a12 1.90261 -0.00029 0.00084 -0.00052 0.00032 1.90293 a13 1.93852 -0.00162 0.00001 -0.00038 -0.00038 1.93815 a14 2.10033 -0.00204 0.00100 -0.00181 -0.00081 2.09951 a15 2.04595 0.00028 -0.00001 0.00011 0.00010 2.04606 a16 2.12169 0.00017 -0.00006 0.00035 0.00029 2.12199 a17 2.03992 0.00014 -0.00016 0.00032 0.00016 2.04008 a18 2.05221 -0.00030 -0.00020 -0.00028 -0.00049 2.05173 a19 1.83202 -0.00080 0.00045 0.00052 0.00097 1.83299 a20 1.87659 0.00009 -0.00042 0.00032 -0.00010 1.87649 a21 1.98928 0.00047 0.00021 -0.00066 -0.00044 1.98883 a22 1.98045 -0.00002 0.00022 0.00036 0.00058 1.98103 a23 1.87776 0.00011 0.00058 -0.00015 0.00043 1.87819 a24 1.96820 -0.00002 -0.00045 -0.00039 -0.00084 1.96736 a25 1.99333 -0.00025 0.00013 0.00042 0.00055 1.99388 a26 1.91799 0.00001 -0.00034 -0.00029 -0.00064 1.91735 a27 1.96033 -0.00011 0.00073 0.00042 0.00115 1.96148 a28 1.96052 -0.00019 -0.00051 -0.00033 -0.00084 1.95968 a29 1.86493 0.00015 -0.00012 0.00013 0.00001 1.86493 a30 1.98060 -0.00002 0.00055 0.00014 0.00069 1.98129 a31 1.98754 -0.00001 -0.00039 -0.00014 -0.00054 1.98700 a32 1.89498 0.00005 -0.00029 0.00095 0.00066 1.89564 a33 1.92443 -0.00006 0.00116 -0.00301 -0.00185 1.92258 a34 2.03841 0.00008 -0.00091 0.00190 0.00099 2.03940 a35 2.01034 -0.00002 0.00035 0.00059 0.00095 2.01129 a36 1.94568 -0.00053 -0.00040 -0.00018 -0.00058 1.94510 a37 1.89458 0.00005 -0.00002 -0.00007 -0.00009 1.89449 a38 1.89964 -0.00012 0.00007 -0.00018 -0.00012 1.89952 a39 1.90317 0.00014 -0.00004 -0.00005 -0.00009 1.90308 a40 1.90086 -0.00009 -0.00005 0.00018 0.00014 1.90099 d1 0.00968 0.00399 0.00032 0.00100 0.00133 0.01101 d2 -0.00958 0.00148 -0.00029 -0.00130 -0.00159 -0.01117 d3 0.00955 0.00340 0.00056 0.00198 0.00254 0.01209 d4 3.18485 0.00156 -0.00076 0.00249 0.00173 3.18657 d6 5.26523 -0.00183 0.00076 -0.00946 -0.00870 5.25653 d7 3.23810 -0.00111 0.00264 -0.01000 -0.00736 3.23074 d8 1.09144 -0.00023 0.00156 -0.00961 -0.00806 1.08338 d10 3.23060 0.00013 0.00024 0.00219 0.00243 3.23303 d11 1.20443 0.00089 -0.00060 0.00377 0.00317 1.20760 d12 5.34153 0.00133 -0.00043 0.00297 0.00255 5.34408 d13 3.18232 -0.00113 -0.00010 -0.00084 -0.00094 3.18138 d14 3.15304 -0.00033 0.00055 0.00015 0.00070 3.15374 d15 3.14482 0.00016 -0.00018 0.00106 0.00087 3.14569 d16 3.12550 0.00009 0.00001 -0.00161 -0.00160 3.12389 d17 3.11503 -0.00057 -0.00042 -0.00234 -0.00275 3.11228 d18 8.00796 -0.00043 0.00389 0.00544 0.00933 8.01729 d19 3.61763 -0.00002 0.00381 0.00399 0.00780 3.62542 d20 1.57069 0.00068 0.00453 0.00472 0.00925 1.57994 d21 5.66717 0.00010 0.00374 0.00449 0.00823 5.67540 d22 2.82890 0.00009 -0.00925 0.00570 -0.00355 2.82534 d23 0.77552 -0.00003 -0.00922 0.00599 -0.00324 0.77228 d24 4.89824 0.00041 -0.00860 0.00601 -0.00259 4.89565 d25 3.22838 -0.00002 -0.00290 0.00073 -0.00217 3.22621 d26 1.14823 -0.00001 -0.00312 0.00069 -0.00243 1.14580 d27 5.31090 0.00005 -0.00342 0.00039 -0.00302 5.30788 d28 3.39436 0.00004 -0.00614 0.00952 0.00338 3.39774 d29 1.34388 -0.00027 -0.00656 0.00925 0.00269 1.34657 d30 5.45306 0.00029 -0.00657 0.00945 0.00288 5.45594 d31 3.00760 0.00001 -0.01397 0.02996 0.01598 3.02358 d32 0.97146 0.00014 -0.01456 0.03130 0.01673 0.98819 d33 5.11411 0.00034 -0.01533 0.03349 0.01816 5.13227 d34 1.03583 -0.00028 -0.00236 0.00511 0.00275 1.03858 d35 -1.10296 0.00008 -0.00228 0.00518 0.00289 -1.10007 d36 3.13150 -0.00022 -0.00229 0.00531 0.00302 3.13452 d37 -2.77235 -0.00064 0.02519 -0.04547 -0.02028 -2.79263 d38 1.40973 0.00036 0.02453 -0.04420 -0.01968 1.39005 d39 -0.69521 0.00038 0.02514 -0.04528 -0.02015 -0.71536 d5 9.96752 0.00253 0.00484 0.01044 0.01529 9.98281 d9 6.02139 0.00850 0.00000 0.00000 0.00000 6.02139 Item Value Threshold Converged? Maximum Force 0.006324 0.002500 NO RMS Force 0.001258 0.001667 YES Maximum Displacement 0.020281 0.010000 NO RMS Displacement 0.005004 0.006667 YES Predicted change in Energy=-1.327686D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.364750( 1) 3 3 N 2 1.342273( 2) 1 121.546( 42) 4 4 C 3 1.342345( 3) 2 119.118( 43) 1 0.631( 82) 0 5 5 C 4 1.364701( 4) 3 121.507( 44) 2 -0.640( 83) 0 6 6 C 1 1.404376( 5) 2 121.481( 45) 3 0.693( 84) 0 7 7 C 6 1.537410( 6) 1 123.174( 46) 2 182.577( 85) 0 8 8 Si 7 1.960605( 7) 6 113.736( 47) 1 571.973( 86) 0 9 9 C 8 1.901150( 8) 7 112.495( 48) 6 301.177( 87) 0 10 10 C 8 1.882054( 9) 7 111.350( 49) 6 185.108( 88) 0 11 11 C 8 1.881430( 10) 7 109.291( 50) 6 62.073( 89) 0 12 12 Si 7 1.955039( 11) 6 113.841( 51) 1 345.000( 90) 0 13 13 C 12 1.880545( 12) 7 114.082( 52) 6 185.239( 91) 0 14 14 C 12 1.894440( 13) 7 109.030( 53) 6 69.190( 92) 0 15 15 C 12 1.886900( 14) 7 111.048( 54) 6 306.193( 93) 0 16 16 C 3 1.495544( 15) 2 120.293( 55) 1 182.280( 94) 0 17 17 H 1 1.061933( 16) 2 117.230( 56) 3 180.696( 95) 0 18 18 H 2 1.069163( 17) 1 121.581( 57) 6 180.235( 96) 0 19 19 H 4 1.069020( 18) 3 116.888( 58) 2 178.986( 97) 0 20 20 H 5 1.061781( 19) 4 117.555( 59) 3 178.320( 98) 0 21 21 H 7 1.098393( 20) 6 105.022( 60) 1 459.357( 99) 0 22 22 H 9 1.087661( 21) 8 107.515( 61) 7 207.721(100) 0 23 23 H 9 1.086933( 22) 8 113.952( 62) 7 90.524(101) 0 24 24 H 9 1.088343( 23) 8 113.505( 63) 7 325.176(102) 0 25 25 H 10 1.088182( 24) 8 107.612( 64) 7 161.880(103) 0 26 26 H 10 1.087349( 25) 8 112.721( 65) 7 44.248(104) 0 27 27 H 10 1.081393( 26) 8 114.241( 66) 7 280.500(105) 0 28 28 H 11 1.088168( 27) 8 109.856( 67) 7 184.848(106) 0 29 29 H 11 1.086300( 28) 8 112.385( 68) 7 65.650(107) 0 30 30 H 11 1.088148( 29) 8 112.282( 69) 7 304.119(108) 0 31 31 H 13 1.089083( 30) 12 106.853( 70) 7 194.676(109) 0 32 32 H 13 1.083724( 31) 12 113.519( 71) 7 77.153(110) 0 33 33 H 13 1.085307( 32) 12 113.847( 72) 7 312.602(111) 0 34 34 H 14 1.088490( 33) 12 108.612( 73) 7 173.239(112) 0 35 35 H 14 1.089106( 34) 12 110.156( 74) 7 56.619(113) 0 36 36 H 14 1.084811( 35) 12 116.849( 75) 7 294.058(114) 0 37 37 H 15 1.085468( 36) 12 115.238( 76) 7 59.506(115) 0 38 38 H 15 1.086547( 37) 12 111.446( 77) 7 -63.029(116) 0 39 39 H 15 1.088866( 38) 12 108.546( 78) 7 179.595(117) 0 40 40 H 16 1.077914( 39) 3 108.835( 79) 2 -160.006(118) 0 41 41 H 16 1.079645( 40) 3 109.039( 80) 2 79.644(119) 0 42 42 H 16 1.078454( 41) 3 108.919( 81) 2 -40.987(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.364750 3 7 0 1.143911 0.000000 2.067007 4 6 0 2.314081 0.012905 1.409416 5 6 0 2.365860 0.012994 0.045697 6 6 0 1.197578 -0.014478 -0.733396 7 6 0 1.244356 0.042824 -2.269026 8 14 0 2.755398 -0.932666 -3.049503 9 6 0 4.434151 -0.286634 -2.434035 10 6 0 2.837064 -0.691334 -4.914233 11 6 0 2.611423 -2.756420 -2.610220 12 14 0 -0.473456 -0.326554 -3.126265 13 6 0 -0.391838 -0.411835 -5.003102 14 6 0 -1.659718 1.108412 -2.776182 15 6 0 -1.188641 -1.968164 -2.531270 16 6 0 1.111747 -0.051371 3.561322 17 1 0 -0.944173 0.011471 -0.485909 18 1 0 -0.910793 0.007278 1.924672 19 1 0 3.202499 0.029321 2.003762 20 1 0 3.324384 0.051190 -0.409443 21 1 0 1.462522 1.092417 -2.508245 22 1 0 5.166843 -0.485197 -3.212971 23 1 0 4.800306 -0.789004 -1.542419 24 1 0 4.449500 0.788114 -2.263242 25 1 0 3.838728 -0.966628 -5.238304 26 1 0 2.681742 0.343124 -5.211048 27 1 0 2.144382 -1.306311 -5.472271 28 1 0 3.489194 -3.292571 -2.965426 29 1 0 1.743755 -3.224560 -3.066339 30 1 0 2.546942 -2.918239 -1.536105 31 1 0 -1.416903 -0.355231 -5.366615 32 1 0 0.022865 -1.340971 -5.376175 33 1 0 0.151927 0.410758 -5.456479 34 1 0 -2.569950 0.955329 -3.353118 35 1 0 -1.224940 2.046657 -3.117963 36 1 0 -1.962868 1.252974 -1.744670 37 1 0 -1.367491 -2.034935 -1.462722 38 1 0 -0.548344 -2.802580 -2.803952 39 1 0 -2.144669 -2.129386 -3.026899 40 1 0 2.055282 0.304463 3.942141 41 1 0 0.941688 -1.070317 3.875108 42 1 0 0.320543 0.589768 3.916288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364750 0.000000 3 N 2.362425 1.342273 0.000000 4 C 2.709537 2.314548 1.342345 0.000000 5 C 2.366337 2.708756 2.361995 1.364701 0.000000 6 C 1.404376 2.415910 2.800955 2.416397 1.404502 7 C 2.588191 3.841169 4.337407 3.830945 2.572276 8 Si 4.214445 5.286559 5.444761 4.579391 3.259797 9 C 5.066397 5.845907 5.582761 4.399606 3.242943 10 C 5.716341 6.924774 7.216815 6.384199 5.031801 11 C 4.607671 5.497070 5.623869 4.890302 3.844978 12 Si 3.178731 4.527694 5.449091 5.334604 4.270639 13 C 5.035293 6.393175 7.246694 6.973004 5.768514 14 C 3.419127 4.596799 5.704857 5.874559 5.036687 15 C 3.419630 4.523882 5.518933 5.632291 4.816661 16 C 3.731171 2.462427 1.495544 2.465855 3.733170 17 H 1.061933 2.077626 3.298121 3.769413 3.352450 18 H 2.129309 1.069163 2.059641 3.265782 3.777172 19 H 3.777820 3.265761 2.059768 1.069020 2.129378 20 H 3.349894 3.768542 3.299983 2.080968 1.061781 21 H 3.102199 4.281640 4.714639 4.151935 2.916127 22 H 6.103677 6.920059 6.655642 5.454615 4.325809 23 H 5.103383 5.667194 5.198048 3.941789 3.015268 24 H 5.053853 5.794954 5.504461 4.318492 3.205240 25 H 6.565823 7.698736 7.846272 6.890299 5.572223 26 H 5.870647 7.109894 7.446660 6.638883 5.276565 27 H 6.020845 7.283521 7.716742 7.009048 5.677816 28 H 5.639969 6.462656 6.454979 5.607701 4.610369 29 H 4.779216 5.750915 6.091703 5.553273 4.533601 30 H 4.166852 4.839215 4.844279 4.161962 3.335719 31 H 5.561866 6.888039 7.870368 7.744053 6.613471 32 H 5.540937 6.873049 7.645646 7.288820 6.059665 33 H 5.474027 6.835274 7.599710 7.209280 5.944213 34 H 4.331362 5.456700 6.639515 6.886483 6.066478 35 H 3.925681 5.077795 6.056746 6.095734 5.199843 36 H 2.909754 3.884751 5.074534 5.456951 4.845704 37 H 2.854916 3.742404 4.786134 5.098705 4.517438 38 H 4.002159 5.053039 5.868936 5.820043 4.953840 39 H 4.277383 5.331086 6.426268 6.644604 5.863063 40 H 4.456159 3.310563 2.106994 2.562553 3.919654 41 H 4.129021 2.886911 2.110854 3.022659 4.226844 42 H 3.973397 2.638355 2.108460 3.254439 4.415593 6 7 8 9 10 6 C 0.000000 7 C 1.537410 0.000000 8 Si 2.938405 1.960605 0.000000 9 C 3.666286 3.211007 1.901150 0.000000 10 C 4.541524 3.173772 1.882054 2.977558 0.000000 11 C 3.611049 3.133856 1.881430 3.074609 3.102252 12 Si 2.935229 1.955039 3.286147 4.956348 3.780137 13 C 4.573240 3.218543 3.740710 5.468634 3.242195 14 C 3.687546 3.134698 4.871750 6.260868 5.294468 15 C 3.569773 3.167384 4.110507 5.869650 4.849238 16 C 4.295734 5.832616 6.868863 6.858427 8.673022 17 H 2.156158 2.823145 4.598938 5.728039 5.865300 18 H 3.392790 4.715191 6.250349 6.903125 7.829758 19 H 3.393179 4.700130 5.163410 4.616366 6.965023 20 H 2.152339 2.790095 2.874305 2.333384 4.591508 21 H 2.108436 1.098393 2.462813 3.276869 3.295437 22 H 4.703715 4.068875 2.458052 1.087661 2.892171 23 H 3.772805 3.723530 2.544324 1.086933 3.902946 24 H 3.682333 3.290659 2.539541 1.088343 3.437509 25 H 5.308151 4.070182 2.442460 2.946328 1.088182 26 H 4.730749 3.288124 2.511044 3.343552 1.087349 27 H 5.002220 3.590403 2.526412 3.938739 1.081393 28 H 4.580322 4.080335 2.472787 3.195462 3.315050 29 H 4.005690 3.400133 2.505291 4.033540 3.320733 30 H 3.301054 3.316896 2.505260 3.360533 4.056479 31 H 5.330885 4.103145 4.807341 6.545194 4.291136 32 H 4.969399 3.614043 3.612043 5.406224 2.924916 33 H 4.856102 3.389489 3.791620 5.287625 2.952727 34 H 4.690174 4.069010 5.658271 7.172490 5.863819 35 H 3.975302 3.291422 4.972337 6.159328 5.217572 36 H 3.552116 3.467808 5.361123 6.615699 6.071722 37 H 3.345704 3.433504 4.553140 6.136697 5.603256 38 H 3.887023 3.405325 3.804153 5.593932 4.513494 39 H 4.572046 4.096139 5.044136 6.857704 5.517942 40 H 4.764245 6.269342 7.134685 6.831107 8.946404 41 H 4.734827 6.251485 7.159520 7.253740 8.999366 42 H 4.770101 6.277793 7.534492 7.616853 9.271041 11 12 13 14 15 11 C 0.000000 12 Si 3.960686 0.000000 13 C 4.499172 1.880545 0.000000 14 C 5.762562 1.894440 2.979570 0.000000 15 C 3.881761 1.886900 3.027707 3.122053 0.000000 16 C 6.903206 6.878402 8.702877 7.013563 6.788635 17 H 4.981585 2.703205 4.570481 2.638301 2.856961 18 H 6.372541 5.080814 6.959814 4.885838 4.882109 19 H 5.422044 6.321113 7.887333 6.903148 6.621071 20 H 3.637913 4.684805 5.926753 5.617868 5.380272 21 H 4.017950 2.478597 3.453366 3.133757 4.049241 22 H 3.471590 5.643196 5.840282 7.023696 6.561714 23 H 3.130835 5.525848 6.251155 6.845017 6.183504 24 H 4.007822 5.120819 5.690805 6.139075 6.281523 25 H 3.408293 4.844104 4.273267 6.371872 5.797029 26 H 4.046780 3.840581 3.171766 5.036121 5.244342 27 H 3.242265 3.649212 2.729949 5.250806 4.494061 28 H 1.088168 4.952345 5.245300 6.776117 4.881054 29 H 1.086300 3.649391 4.027807 5.517469 3.234776 30 H 1.088148 4.285819 5.190237 5.953797 3.980902 31 H 5.439745 2.431065 1.089083 2.985222 3.269990 32 H 4.044087 2.517433 1.083724 3.948484 3.155091 33 H 4.917452 2.522822 1.085307 3.309497 4.001655 34 H 6.416822 2.467787 3.055446 1.088490 3.336204 35 H 6.168066 2.489363 3.208113 1.089106 4.057624 36 H 6.143986 2.573337 3.982098 1.084811 3.404982 37 H 4.203457 2.546613 4.015052 3.419240 1.085468 38 H 3.166037 2.498038 3.252141 4.065929 1.086547 39 H 4.815310 2.460290 3.150837 3.283500 1.088866 40 H 7.253395 7.533596 9.301551 7.719030 7.589000 41 H 6.905826 7.181577 9.001917 7.466849 6.810735 42 H 7.683776 7.146162 9.003678 6.998541 7.098708 16 17 18 19 20 16 C 0.000000 17 H 4.539915 0.000000 18 H 2.602447 2.410815 0.000000 19 H 2.608400 4.836700 4.114112 0.000000 20 H 4.546786 4.269426 4.835984 2.416380 0.000000 21 H 6.186351 3.324225 5.144016 4.951353 2.992599 22 H 7.907153 6.710295 7.973429 5.598007 3.397372 23 H 6.340169 5.895422 6.728405 3.974675 2.041545 24 H 6.765417 5.731822 6.846975 4.509778 2.290308 25 H 9.257837 6.813082 8.649547 7.337863 4.961694 26 H 8.920482 5.965249 7.996099 7.240383 4.853207 27 H 9.178618 6.011617 8.110140 7.667764 5.372843 28 H 7.665251 6.059657 7.359480 5.984145 4.212000 29 H 7.375260 4.935127 6.511650 6.198516 4.504222 30 H 6.021834 4.676965 5.700137 4.652798 3.269755 31 H 9.284097 4.917239 7.317815 8.706848 6.871573 32 H 9.095471 5.165169 7.482771 8.151763 6.124260 33 H 9.080504 5.105628 7.468170 8.068871 5.972130 34 H 7.897962 3.428543 5.613080 7.929364 6.650252 35 H 7.380696 3.338940 5.448479 7.064271 5.658119 36 H 6.269619 2.040478 4.015307 6.498391 5.584097 37 H 5.943245 2.306759 3.981663 6.096103 5.241660 38 H 7.130341 3.667272 5.512399 6.723287 5.373610 39 H 7.637215 3.532859 5.532254 7.652436 6.443332 40 H 1.077914 5.356323 3.599459 2.269167 4.539939 41 H 1.079645 4.872905 2.897775 3.134072 5.029154 42 H 1.078454 4.616629 2.412886 3.503930 5.293872 21 22 23 24 25 21 H 0.000000 22 H 4.087480 0.000000 23 H 3.951375 1.737065 0.000000 24 H 3.012417 1.742954 1.769167 0.000000 25 H 4.164042 2.469340 3.823055 3.507586 0.000000 26 H 3.058280 3.294564 4.385073 3.465912 1.747802 27 H 3.873535 3.861856 4.771297 4.471918 1.743827 28 H 4.852270 3.279807 3.164144 4.250557 3.270804 29 H 4.361977 4.386700 4.194849 4.905870 3.768899 30 H 4.266894 3.949109 3.100214 4.229126 4.379929 31 H 4.307789 6.928259 7.312066 6.734451 5.292629 32 H 4.027283 5.645557 6.150308 5.815363 3.836659 33 H 3.297636 5.566457 6.194088 5.367336 3.941738 34 H 4.122309 7.871005 7.787297 7.105523 6.951187 35 H 2.916296 6.875623 6.843018 5.874839 6.262305 36 H 3.513136 7.483978 7.067609 6.450075 7.126755 37 H 4.345391 6.939927 6.292885 6.515199 6.519281 38 H 4.393407 6.180689 5.852692 6.177692 5.342583 39 H 4.864241 7.496412 7.227239 7.251071 6.484085 40 H 6.525313 7.842258 6.229865 6.668806 9.438057 41 H 6.759873 8.272555 6.657151 7.310119 9.563361 42 H 6.544570 8.687262 7.194913 7.434663 9.930084 26 27 28 29 30 26 H 0.000000 27 H 1.754317 0.000000 28 H 4.348917 3.469585 0.000000 29 H 4.267079 3.103013 1.749676 0.000000 30 H 4.915269 4.272443 1.752404 1.755152 0.000000 31 H 4.160623 3.687610 6.201891 4.849131 6.078970 32 H 3.151677 2.123975 4.651440 3.441614 4.858485 33 H 2.542592 2.630295 5.572911 4.632734 5.673416 34 H 5.604191 5.641875 7.410005 6.013465 6.669981 35 H 4.748177 5.304478 7.124161 6.049921 6.432695 36 H 5.866516 6.108556 7.202583 5.961055 6.146618 37 H 6.008444 5.379650 5.237094 3.696843 4.013527 38 H 5.111068 4.075478 4.070365 2.345343 3.346880 39 H 5.846200 5.005323 5.753016 4.039902 4.985576 40 H 9.174683 9.551633 7.918916 7.853015 6.374851 41 H 9.358624 9.427389 7.630275 7.312165 5.939098 42 H 9.431032 9.750208 8.512984 8.082804 6.855039 31 32 33 34 35 31 H 0.000000 32 H 1.744908 0.000000 33 H 1.748154 1.758312 0.000000 34 H 2.664818 4.011040 3.482714 0.000000 35 H 3.295808 4.258235 3.168689 1.747955 0.000000 36 H 4.000361 4.884621 4.354218 1.744777 1.749401 37 H 4.250203 4.210676 4.923428 3.736466 4.406760 38 H 3.648445 3.013124 4.225142 4.302366 4.906270 39 H 3.025151 3.292248 4.198755 3.130934 4.277094 40 H 9.957118 9.678284 9.590001 8.662401 7.977478 41 H 9.564713 9.300738 9.481341 8.287466 7.956937 42 H 9.491260 9.495590 9.375993 7.831529 7.347906 36 37 38 39 40 36 H 0.000000 37 H 3.353254 0.000000 38 H 4.423853 1.749051 0.000000 39 H 3.621813 1.749165 1.746754 0.000000 40 H 7.027448 6.811805 7.870346 8.492981 0.000000 41 H 6.739142 5.895356 7.059091 7.634457 1.770482 42 H 6.140053 6.218703 7.577902 7.853593 1.758235 41 42 41 H 0.000000 42 H 1.772964 0.000000 Interatomic angles: C1-C2-N3=121.5461 C2-N3-C4=119.1181 N3-C4-C5=121.5072 C2-C1-C6=121.4814 C1-C6-C7=123.1737 C6-C7-Si8=113.7361 C7-Si8-C9=112.4949 C7-Si8-C10=111.3496 C9-Si8-C10=103.8196 C7-Si8-C11=109.2913 C9-Si8-C11=108.7464 C10-Si8-C11=111.0358 C6-C7-Si12=113.8405 Si8-C7-Si12=114.1188 C7-Si12-C13=114.0821 C7-Si12-C14=109.0297 C13-Si12-C14=104.2384 C7-Si12-C15=111.0477 C13-Si12-C15=106.96 C14-Si12-C15=111.3082 C2-N3-C16=120.2933 C4-N3-C16=120.5678 C2-C1-H17=117.2304 C6-C1-H17=121.2882 C1-C2-H18=121.5808 N3-C2-H18=116.8716 N3-C4-H19=116.8881 C5-C4-H19=121.6036 C4-C5-H20=117.5552 C6-C7-H21=105.0225 Si8-C7-H21=103.6307 Si12-C7-H21=105.0445 Si8-C9-H22=107.5151 Si8-C9-H23=113.9517 H22-C9-H23=106.0313 Si8-C9-H24=113.5046 H22-C9-H24=106.4492 H23-C9-H24=108.8406 Si8-C10-H25=107.6121 Si8-C10-H26=112.7214 H25-C10-H26=106.9103 Si8-C10-H27=114.2407 H25-C10-H27=106.9817 H26-C10-H27=107.9788 Si8-C11-H28=109.8563 Si8-C11-H29=112.3848 H28-C11-H29=107.152 Si8-C11-H30=112.2816 H28-C11-H30=107.2622 H29-C11-H30=107.6409 Si12-C13-H31=106.8528 Si12-C13-H32=113.5195 H31-C13-H32=106.8476 Si12-C13-H33=113.8467 H31-C13-H33=107.0225 H32-C13-H33=108.3178 Si12-C14-H34=108.612 Si12-C14-H35=110.1557 H34-C14-H35=106.7773 Si12-C14-H36=116.849 H34-C14-H36=106.801 H35-C14-H36=107.1669 Si12-C15-H37=115.2382 Si12-C15-H38=111.4461 H37-C15-H38=107.2719 Si12-C15-H39=108.5463 H37-C15-H39=107.1161 H38-C15-H39=106.8259 N3-C16-H40=108.8346 N3-C16-H41=109.0386 H40-C16-H41=110.2887 N3-C16-H42=108.919 H40-C16-H42=109.2476 H41-C16-H42=110.4784 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.637615 -1.181466 -0.068126 2 6 0 -2.992363 -1.168772 0.096315 3 7 0 -3.700680 -0.032562 0.001393 4 6 0 -3.060929 1.114906 -0.274151 5 6 0 -1.707723 1.153343 -0.446681 6 6 0 -0.919584 -0.003337 -0.330263 7 6 0 0.597430 0.019581 -0.578805 8 14 0 1.474882 1.657697 0.046197 9 6 0 0.769660 3.219872 -0.776385 10 6 0 3.296076 1.683118 -0.427866 11 6 0 1.259905 1.805895 1.909420 12 14 0 1.509710 -1.626846 -0.050408 13 6 0 3.382263 -1.550312 -0.205767 14 6 0 1.000970 -3.020354 -1.228635 15 6 0 1.123819 -2.069896 1.742686 16 6 0 -5.177540 -0.042364 0.236849 17 1 0 -1.147399 -2.120211 0.010270 18 1 0 -3.540133 -2.064168 0.299597 19 1 0 -3.661601 1.995221 -0.358066 20 1 0 -1.269911 2.089711 -0.689404 21 1 0 0.706333 0.068041 -1.670712 22 1 0 1.559627 3.967373 -0.790601 23 1 0 -0.058497 3.668626 -0.233983 24 1 0 0.470513 3.067903 -1.811714 25 1 0 3.641118 2.712522 -0.354275 26 1 0 3.467634 1.364577 -1.453257 27 1 0 3.930886 1.090405 0.216430 28 1 0 1.668488 2.753606 2.254404 29 1 0 1.777571 1.018269 2.449526 30 1 0 0.213786 1.777609 2.207582 31 1 0 3.746338 -2.574889 -0.144167 32 1 0 3.860456 -0.998381 0.594958 33 1 0 3.727907 -1.146661 -1.152069 34 1 0 1.601035 -3.900596 -1.005233 35 1 0 1.222973 -2.741451 -2.257751 36 1 0 -0.037424 -3.332832 -1.198472 37 1 0 0.072897 -2.226100 1.964958 38 1 0 1.488736 -1.309114 2.427253 39 1 0 1.644602 -2.993330 1.991051 40 1 0 -5.607674 0.837115 -0.214152 41 1 0 -5.364626 -0.047432 1.300150 42 1 0 -5.599379 -0.921069 -0.224662 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5554550 0.3057704 0.2271001 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1418.7420156950 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65550106 A.U. after 11 cycles Convg = 0.8032D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000324098 -0.003890854 -0.000034322 2 6 -0.000170507 0.000409222 -0.000062207 3 7 0.001173467 -0.001056311 -0.000043351 4 6 -0.000103045 0.000175610 0.000059656 5 6 -0.000222169 0.000178135 -0.000389049 6 6 0.000654206 0.006394309 0.000285978 7 6 0.000556987 -0.005667042 -0.000671195 8 14 0.000324861 0.000015490 0.000507408 9 6 -0.000254485 0.000048357 0.000110576 10 6 -0.000003246 -0.000180661 -0.000018412 11 6 0.000061333 -0.000010281 -0.000103751 12 14 -0.000268956 0.002619151 0.000118406 13 6 -0.000140516 0.000093030 0.000038241 14 6 0.000003371 -0.000037947 -0.000075818 15 6 -0.000205193 0.000357809 0.000391066 16 6 -0.000775578 0.000718621 -0.000003108 17 1 -0.000286451 -0.000151824 -0.000172861 18 1 -0.000074619 -0.000145747 0.000146578 19 1 -0.000063314 -0.000011124 -0.000125746 20 1 0.000345748 -0.000006674 -0.000370127 21 1 -0.000368018 -0.000096181 0.000249873 22 1 0.000008546 0.000040856 -0.000018492 23 1 -0.000161816 0.000161686 0.000165596 24 1 0.000028974 -0.000010160 0.000076924 25 1 -0.000001038 -0.000046487 0.000011248 26 1 0.000015726 0.000028767 -0.000016687 27 1 -0.000008032 0.000010547 0.000011697 28 1 0.000020641 0.000010589 0.000009515 29 1 0.000051982 -0.000015623 -0.000017873 30 1 -0.000020080 0.000073344 0.000033470 31 1 -0.000030610 0.000020406 -0.000021126 32 1 -0.000105213 0.000054311 0.000025507 33 1 0.000114010 -0.000040183 -0.000012916 34 1 -0.000082545 0.000016900 -0.000017776 35 1 -0.000005242 -0.000030104 -0.000070577 36 1 0.000112890 0.000145987 -0.000009631 37 1 0.000130109 -0.000056409 0.000095578 38 1 0.000086751 0.000060149 -0.000101367 39 1 -0.000038171 0.000057683 0.000050863 40 1 0.000107784 -0.000322768 -0.000071234 41 1 0.000205215 0.000114175 0.000037527 42 1 -0.000289659 -0.000028755 0.000001921 ------------------------------------------------------------------- Cartesian Forces: Max 0.006394309 RMS 0.000902265 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000819( 1) 3 N 2 -0.000150( 2) 1 -0.002623( 42) 4 C 3 0.000370( 3) 2 -0.002149( 43) 1 0.001065( 82) 0 5 C 4 0.000763( 4) 3 -0.000124( 44) 2 0.000368( 83) 0 6 C 1 -0.000170( 5) 2 -0.003092( 45) 3 0.000469( 84) 0 7 C 6 -0.000833( 6) 1 0.000677( 46) 2 0.000585( 85) 0 8 Si 7 -0.000313( 7) 6 -0.004458( 47) 1 -0.002166( 86) 0 9 C 8 -0.000144( 8) 7 -0.002117( 48) 6 0.000401( 87) 0 10 C 8 -0.000012( 9) 7 0.000461( 49) 6 -0.000473( 88) 0 11 C 8 -0.000083( 10) 7 0.000416( 50) 6 -0.000105( 89) 0 12 Si 7 -0.000419( 11) 6 -0.002455( 51) 1 0.012490( 90) 0 13 C 12 -0.000042( 12) 7 0.000459( 52) 6 -0.000272( 91) 0 14 C 12 0.000022( 13) 7 -0.000079( 53) 6 0.001042( 92) 0 15 C 12 -0.000217( 14) 7 -0.000823( 54) 6 0.001339( 93) 0 16 C 3 -0.000035( 15) 2 -0.001951( 55) 1 -0.001098( 94) 0 17 H 1 0.000332( 16) 2 0.000047( 56) 3 -0.000277( 95) 0 18 H 2 0.000139( 17) 1 0.000175( 57) 6 0.000252( 96) 0 19 H 4 -0.000123( 18) 3 0.000140( 58) 2 0.000017( 97) 0 20 H 5 0.000471( 19) 4 0.000374( 59) 3 0.000036( 98) 0 21 H 7 -0.000219( 20) 6 -0.000446( 60) 1 -0.000673( 99) 0 22 H 9 0.000012( 21) 8 0.000026( 61) 7 0.000083( 100) 0 23 H 9 0.000007( 22) 8 -0.000083( 62) 7 -0.000524( 101) 0 24 H 9 0.000002( 23) 8 0.000103( 63) 7 0.000124( 102) 0 25 H 10 0.000007( 24) 8 -0.000042( 64) 7 0.000084( 103) 0 26 H 10 0.000030( 25) 8 0.000021( 65) 7 0.000036( 104) 0 27 H 10 -0.000007( 26) 8 -0.000017( 66) 7 0.000026( 105) 0 28 H 11 0.000008( 27) 8 -0.000027( 67) 7 0.000038( 106) 0 29 H 11 -0.000027( 28) 8 0.000039( 68) 7 0.000088( 107) 0 30 H 11 0.000023( 29) 8 -0.000157( 69) 7 0.000044( 108) 0 31 H 13 0.000037( 30) 12 0.000017( 70) 7 0.000038( 109) 0 32 H 13 -0.000096( 31) 12 0.000013( 71) 7 0.000139( 110) 0 33 H 13 0.000032( 32) 12 0.000015( 72) 7 0.000220( 111) 0 34 H 14 0.000076( 33) 12 0.000080( 73) 7 0.000020( 112) 0 35 H 14 -0.000006( 34) 12 -0.000067( 74) 7 0.000134( 113) 0 36 H 14 -0.000021( 35) 12 0.000110( 75) 7 0.000321( 114) 0 37 H 15 0.000076( 36) 12 -0.000006( 76) 7 -0.000284( 115) 0 38 H 15 0.000030( 37) 12 -0.000283( 77) 7 -0.000074( 116) 0 39 H 15 0.000002( 38) 12 -0.000044( 78) 7 -0.000162( 117) 0 40 H 16 -0.000037( 39) 3 -0.000108( 79) 2 -0.000658( 118) 0 41 H 16 -0.000129( 40) 3 0.000154( 80) 2 0.000357( 119) 0 42 H 16 0.000196( 41) 3 -0.000117( 81) 2 0.000400( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.012489503 RMS 0.001383189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 17 out of a maximum of 130 on scan point 19 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 13 14 15 16 17 Trust test= 3.97D-01 RLast= 5.48D-02 DXMaxT set to 1.00D-01 Eigenvalues --- -0.00624 0.00208 0.00325 0.00380 0.00690 Eigenvalues --- 0.00850 0.01559 0.03094 0.03678 0.04186 Eigenvalues --- 0.05072 0.06954 0.07696 0.07797 0.07862 Eigenvalues --- 0.08052 0.08245 0.08270 0.08324 0.08543 Eigenvalues --- 0.08885 0.09089 0.09419 0.09473 0.09843 Eigenvalues --- 0.10548 0.11627 0.13038 0.13665 0.15877 Eigenvalues --- 0.17153 0.17729 0.17845 0.18323 0.18749 Eigenvalues --- 0.18833 0.19541 0.19800 0.19960 0.20172 Eigenvalues --- 0.20645 0.20923 0.21792 0.22071 0.22799 Eigenvalues --- 0.23253 0.24458 0.26632 0.28383 0.29441 Eigenvalues --- 0.29978 0.30199 0.30296 0.30721 0.31202 Eigenvalues --- 0.31643 0.31737 0.31921 0.32381 0.32605 Eigenvalues --- 0.33111 0.33251 0.33353 0.33709 0.33921 Eigenvalues --- 0.34110 0.34223 0.34606 0.35113 0.35158 Eigenvalues --- 0.35586 0.36135 0.36405 0.37301 0.37617 Eigenvalues --- 0.38117 0.38355 0.38402 0.38420 0.38459 Eigenvalues --- 0.38487 0.38511 0.38541 0.38603 0.38622 Eigenvalues --- 0.38678 0.38827 0.39063 0.39289 0.39294 Eigenvalues --- 0.39509 0.39838 0.40179 0.40612 0.40797 Eigenvalues --- 0.41130 0.41187 0.41253 0.41314 0.41611 Eigenvalues --- 0.43075 0.43944 0.45902 0.47265 0.49116 Eigenvalues --- 0.51180 0.51774 0.53138 0.55830 0.56659 Eigenvalues --- 0.61567 0.68111 0.70374 0.76916 0.83465 Eigenvalues --- 1.05520 2.15082 3.49004 24.157211000.00000 RFO step: Lambda=-6.28655482D-03. Quartic linear search produced a step of -0.23214. Maximum step size ( 0.100) exceeded in Quadratic search. -- Step size scaled by 0.008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57900 -0.00082 0.00006 -0.00005 0.00001 2.57902 r2 2.53653 -0.00015 -0.00005 0.00027 0.00021 2.53674 r3 2.53666 0.00037 0.00013 0.00009 0.00021 2.53688 r4 2.57891 0.00076 -0.00010 -0.00008 -0.00019 2.57872 r5 2.65389 -0.00017 -0.00014 -0.00027 -0.00041 2.65348 r6 2.90528 -0.00083 -0.00030 -0.00087 -0.00117 2.90411 r7 3.70501 -0.00031 -0.00016 -0.00062 -0.00078 3.70423 r8 3.59265 -0.00014 -0.00012 -0.00041 -0.00053 3.59212 r9 3.55657 -0.00001 -0.00009 -0.00055 -0.00064 3.55592 r10 3.55539 -0.00008 0.00005 0.00030 0.00035 3.55574 r11 3.69449 -0.00042 0.00009 -0.00038 -0.00029 3.69420 r12 3.55372 -0.00004 -0.00008 -0.00021 -0.00029 3.55342 r13 3.57997 0.00002 0.00001 -0.00057 -0.00057 3.57941 r14 3.56572 -0.00022 -0.00005 0.00014 0.00008 3.56581 r15 2.82617 -0.00004 -0.00002 -0.00003 -0.00005 2.82612 r16 2.00676 0.00033 -0.00005 -0.00022 -0.00027 2.00649 r17 2.02043 0.00014 -0.00001 0.00009 0.00008 2.02050 r18 2.02015 -0.00012 0.00001 -0.00008 -0.00007 2.02008 r19 2.00648 0.00047 0.00015 0.00093 0.00107 2.00755 r20 2.07566 -0.00022 0.00011 -0.00003 0.00008 2.07574 r21 2.05538 0.00001 0.00001 -0.00001 0.00000 2.05538 r22 2.05401 0.00001 -0.00005 -0.00004 -0.00009 2.05391 r23 2.05667 0.00000 0.00002 -0.00001 0.00001 2.05668 r24 2.05637 0.00001 0.00001 0.00008 0.00009 2.05645 r25 2.05479 0.00003 -0.00001 -0.00006 -0.00007 2.05472 r26 2.04354 -0.00001 0.00000 0.00000 0.00000 2.04354 r27 2.05634 0.00001 0.00000 0.00000 -0.00001 2.05633 r28 2.05281 -0.00003 0.00003 0.00012 0.00015 2.05296 r29 2.05630 0.00002 -0.00002 -0.00005 -0.00007 2.05624 r30 2.05807 0.00004 0.00000 0.00005 0.00006 2.05813 r31 2.04794 -0.00010 0.00002 0.00020 0.00022 2.04816 r32 2.05093 0.00003 -0.00001 -0.00010 -0.00011 2.05082 r33 2.05695 0.00008 -0.00001 0.00010 0.00009 2.05703 r34 2.05811 -0.00001 -0.00001 0.00009 0.00008 2.05819 r35 2.05000 -0.00002 0.00003 -0.00013 -0.00010 2.04989 r36 2.05124 0.00008 0.00002 -0.00013 -0.00011 2.05112 r37 2.05328 0.00003 -0.00001 0.00018 0.00017 2.05345 r38 2.05766 0.00000 0.00000 -0.00004 -0.00003 2.05763 r39 2.03696 -0.00004 0.00002 -0.00011 -0.00009 2.03687 r40 2.04023 -0.00013 0.00001 -0.00001 0.00000 2.04023 r41 2.03798 0.00020 -0.00002 0.00013 0.00011 2.03809 a1 2.12138 -0.00262 0.00007 0.00040 0.00046 2.12184 a2 2.07900 -0.00215 0.00003 0.00028 0.00031 2.07931 a3 2.12070 -0.00012 -0.00007 -0.00047 -0.00054 2.12016 a4 2.12025 -0.00309 -0.00011 -0.00086 -0.00097 2.11928 a5 2.14979 0.00068 0.00083 0.00484 0.00567 2.15546 a6 1.98507 -0.00446 -0.00068 -0.00655 -0.00723 1.97784 a7 1.96341 -0.00212 -0.00075 -0.00440 -0.00515 1.95826 a8 1.94342 0.00046 0.00040 0.00375 0.00415 1.94757 a9 1.90749 0.00042 -0.00006 -0.00137 -0.00144 1.90606 a10 1.98689 -0.00246 0.00029 0.00054 0.00083 1.98772 a11 1.99111 0.00046 -0.00016 0.00113 0.00097 1.99208 a12 1.90293 -0.00008 -0.00007 -0.00132 -0.00139 1.90154 a13 1.93815 -0.00082 0.00009 0.00005 0.00014 1.93829 a14 2.09951 -0.00195 0.00019 -0.00128 -0.00110 2.09842 a15 2.04606 0.00005 -0.00002 -0.00011 -0.00013 2.04592 a16 2.12199 0.00017 -0.00007 -0.00001 -0.00007 2.12191 a17 2.04008 0.00014 -0.00004 0.00016 0.00012 2.04020 a18 2.05173 0.00037 0.00011 0.00058 0.00069 2.05242 a19 1.83299 -0.00045 -0.00022 -0.00004 -0.00026 1.83272 a20 1.87649 0.00003 0.00002 0.00062 0.00064 1.87713 a21 1.98883 -0.00008 0.00010 -0.00095 -0.00084 1.98799 a22 1.98103 0.00010 -0.00014 0.00023 0.00009 1.98112 a23 1.87819 -0.00004 -0.00010 -0.00077 -0.00087 1.87732 a24 1.96736 0.00002 0.00019 0.00088 0.00108 1.96844 a25 1.99388 -0.00002 -0.00013 -0.00048 -0.00060 1.99327 a26 1.91735 -0.00003 0.00015 0.00051 0.00066 1.91802 a27 1.96148 0.00004 -0.00027 -0.00130 -0.00157 1.95991 a28 1.95968 -0.00016 0.00019 0.00108 0.00128 1.96096 a29 1.86493 0.00002 0.00000 -0.00008 -0.00008 1.86485 a30 1.98129 0.00001 -0.00016 -0.00091 -0.00107 1.98022 a31 1.98700 0.00002 0.00012 0.00081 0.00094 1.98794 a32 1.89564 0.00008 -0.00015 0.00110 0.00095 1.89658 a33 1.92258 -0.00007 0.00043 -0.00295 -0.00252 1.92006 a34 2.03940 0.00011 -0.00023 0.00163 0.00140 2.04080 a35 2.01129 -0.00001 -0.00022 0.00077 0.00055 2.01183 a36 1.94510 -0.00028 0.00014 0.00003 0.00017 1.94527 a37 1.89449 -0.00004 0.00002 -0.00074 -0.00072 1.89377 a38 1.89952 -0.00011 0.00003 -0.00008 -0.00005 1.89947 a39 1.90308 0.00015 0.00002 -0.00001 0.00001 1.90309 a40 1.90099 -0.00012 -0.00003 0.00014 0.00010 1.90110 d1 0.01101 0.00106 -0.00031 -0.00068 -0.00098 0.01002 d2 -0.01117 0.00037 0.00037 0.00072 0.00109 -0.01009 d3 0.01209 0.00047 -0.00059 -0.00170 -0.00229 0.00980 d4 3.18657 0.00058 -0.00040 0.00070 0.00030 3.18688 d6 5.25653 0.00040 0.00202 -0.00361 -0.00160 5.25493 d7 3.23074 -0.00047 0.00171 -0.00679 -0.00508 3.22566 d8 1.08338 -0.00011 0.00187 -0.00472 -0.00285 1.08053 d10 3.23303 -0.00027 -0.00056 0.00107 0.00050 3.23354 d11 1.20760 0.00104 -0.00074 0.00212 0.00138 1.20898 d12 5.34408 0.00134 -0.00059 0.00105 0.00046 5.34454 d13 3.18138 -0.00110 0.00022 -0.00110 -0.00088 3.18050 d14 3.15374 -0.00028 -0.00016 -0.00095 -0.00111 3.15263 d15 3.14569 0.00025 -0.00020 0.00022 0.00002 3.14571 d16 3.12389 0.00002 0.00037 0.00011 0.00048 3.12437 d17 3.11228 0.00004 0.00064 0.00125 0.00189 3.11417 d18 8.01729 -0.00067 -0.00217 -0.00606 -0.00823 8.00906 d19 3.62542 0.00008 -0.00181 0.00487 0.00306 3.62848 d20 1.57994 -0.00052 -0.00215 0.00361 0.00146 1.58139 d21 5.67540 0.00012 -0.00191 0.00520 0.00329 5.67868 d22 2.82534 0.00008 0.00082 0.00633 0.00715 2.83249 d23 0.77228 0.00004 0.00075 0.00627 0.00702 0.77930 d24 4.89565 0.00003 0.00060 0.00546 0.00606 4.90171 d25 3.22621 0.00004 0.00050 -0.00028 0.00023 3.22644 d26 1.14580 0.00009 0.00056 0.00033 0.00090 1.14670 d27 5.30788 0.00004 0.00070 0.00072 0.00142 5.30929 d28 3.39774 0.00004 -0.00078 0.00805 0.00727 3.40501 d29 1.34657 0.00014 -0.00062 0.00873 0.00810 1.35467 d30 5.45594 0.00022 -0.00067 0.00858 0.00791 5.46385 d31 3.02358 0.00002 -0.00371 0.03787 0.03416 3.05775 d32 0.98819 0.00013 -0.00388 0.03901 0.03513 1.02332 d33 5.13227 0.00032 -0.00422 0.04149 0.03727 5.16954 d34 1.03858 -0.00028 -0.00064 0.01003 0.00939 1.04798 d35 -1.10007 -0.00007 -0.00067 0.00909 0.00842 -1.09165 d36 3.13452 -0.00016 -0.00070 0.01012 0.00942 3.14394 d37 -2.79263 -0.00066 0.00471 -0.03869 -0.03398 -2.82662 d38 1.39005 0.00036 0.00457 -0.03759 -0.03302 1.35703 d39 -0.71536 0.00040 0.00468 -0.03824 -0.03356 -0.74892 d5 9.98281 -0.00217 -0.00355 -0.00971 -0.01325 9.96956 d9 6.02139 0.01249 0.00000 0.00000 0.00000 6.02139 Item Value Threshold Converged? Maximum Force 0.004458 0.002500 NO RMS Force 0.000786 0.001667 YES Maximum Displacement 0.037271 0.010000 NO RMS Displacement 0.008272 0.006667 NO Predicted change in Energy=-1.241782D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.364757( 1) 3 3 N 2 1.342385( 2) 1 121.573( 42) 4 4 C 3 1.342458( 3) 2 119.136( 43) 1 0.574( 82) 0 5 5 C 4 1.364602( 4) 3 121.476( 44) 2 -0.578( 83) 0 6 6 C 1 1.404161( 5) 2 121.426( 45) 3 0.562( 84) 0 7 7 C 6 1.536789( 6) 1 123.499( 46) 2 182.595( 85) 0 8 8 Si 7 1.960193( 7) 6 113.322( 47) 1 571.213( 86) 0 9 9 C 8 1.900867( 8) 7 112.200( 48) 6 301.085( 87) 0 10 10 C 8 1.881713( 9) 7 111.587( 49) 6 184.817( 88) 0 11 11 C 8 1.881615( 10) 7 109.209( 50) 6 61.910( 89) 0 12 12 Si 7 1.954884( 11) 6 113.888( 51) 1 345.000( 90) 0 13 13 C 12 1.880391( 12) 7 114.138( 52) 6 185.268( 91) 0 14 14 C 12 1.894140( 13) 7 108.950( 53) 6 69.270( 92) 0 15 15 C 12 1.886944( 14) 7 111.056( 54) 6 306.220( 93) 0 16 16 C 3 1.495518( 15) 2 120.231( 55) 1 182.229( 94) 0 17 17 H 1 1.061789( 16) 2 117.223( 56) 3 180.633( 95) 0 18 18 H 2 1.069204( 17) 1 121.577( 57) 6 180.236( 96) 0 19 19 H 4 1.068980( 18) 3 116.895( 58) 2 179.013( 97) 0 20 20 H 5 1.062350( 19) 4 117.595( 59) 3 178.429( 98) 0 21 21 H 7 1.098435( 20) 6 105.007( 60) 1 458.885( 99) 0 22 22 H 9 1.087661( 21) 8 107.552( 61) 7 207.897(100) 0 23 23 H 9 1.086885( 22) 8 113.903( 62) 7 90.607(101) 0 24 24 H 9 1.088347( 23) 8 113.510( 63) 7 325.365(102) 0 25 25 H 10 1.088229( 24) 8 107.563( 64) 7 162.290(103) 0 26 26 H 10 1.087309( 25) 8 112.783( 65) 7 44.651(104) 0 27 27 H 10 1.081394( 26) 8 114.206( 66) 7 280.848(105) 0 28 28 H 11 1.088163( 27) 8 109.894( 67) 7 184.861(106) 0 29 29 H 11 1.086378( 28) 8 112.295( 68) 7 65.701(107) 0 30 30 H 11 1.088113( 29) 8 112.355( 69) 7 304.200(108) 0 31 31 H 13 1.089113( 30) 12 106.848( 70) 7 195.092(109) 0 32 32 H 13 1.083840( 31) 12 113.458( 71) 7 77.617(110) 0 33 33 H 13 1.085249( 32) 12 113.900( 72) 7 313.056(111) 0 34 34 H 14 1.088535( 33) 12 108.666( 73) 7 175.196(112) 0 35 35 H 14 1.089147( 34) 12 110.011( 74) 7 58.632(113) 0 36 36 H 14 1.084756( 35) 12 116.929( 75) 7 296.193(114) 0 37 37 H 15 1.085408( 36) 12 115.269( 76) 7 60.045(115) 0 38 38 H 15 1.086639( 37) 12 111.456( 77) 7 -62.547(116) 0 39 39 H 15 1.088848( 38) 12 108.505( 78) 7 180.134(117) 0 40 40 H 16 1.077868( 39) 3 108.832( 79) 2 -161.953(118) 0 41 41 H 16 1.079645( 40) 3 109.039( 80) 2 77.752(119) 0 42 42 H 16 1.078512( 41) 3 108.925( 81) 2 -42.910(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.364757 3 7 0 1.143681 0.000000 2.067602 4 6 0 2.314462 0.011750 1.410846 5 6 0 2.366534 0.011927 0.047238 6 6 0 1.198136 -0.011745 -0.732120 7 6 0 1.254971 0.045714 -2.266783 8 14 0 2.790073 -0.910421 -3.022840 9 6 0 4.445910 -0.228647 -2.385124 10 6 0 2.894042 -0.687636 -4.888423 11 6 0 2.667568 -2.733038 -2.571690 12 14 0 -0.455577 -0.326661 -3.136802 13 6 0 -0.361468 -0.412508 -5.012873 14 6 0 -1.644267 1.108115 -2.795921 15 6 0 -1.172691 -1.969380 -2.547073 16 6 0 1.109165 -0.050266 3.561877 17 1 0 -0.944121 0.010423 -0.485718 18 1 0 -0.910883 0.005178 1.924633 19 1 0 3.202477 0.027747 2.005735 20 1 0 3.325463 0.047390 -0.408597 21 1 0 1.464166 1.097520 -2.504482 22 1 0 5.194307 -0.414243 -3.152237 23 1 0 4.807551 -0.720300 -1.485784 24 1 0 4.436950 0.846655 -2.217356 25 1 0 3.902607 -0.957212 -5.195616 26 1 0 2.733262 0.341853 -5.199137 27 1 0 2.214902 -1.315725 -5.448503 28 1 0 3.557152 -3.259322 -2.911932 29 1 0 1.812419 -3.216000 -3.036110 30 1 0 2.591074 -2.889270 -1.497571 31 1 0 -1.383717 -0.350137 -5.383394 32 1 0 0.049967 -1.344795 -5.382022 33 1 0 0.190389 0.406203 -5.463351 34 1 0 -2.564555 0.937653 -3.351729 35 1 0 -1.220326 2.039797 -3.168055 36 1 0 -1.927485 1.276494 -1.762417 37 1 0 -1.368268 -2.033637 -1.481366 38 1 0 -0.524958 -2.802140 -2.807337 39 1 0 -2.119931 -2.136083 -3.057501 40 1 0 2.064222 0.272840 3.943019 41 1 0 0.904944 -1.062944 3.875581 42 1 0 0.340071 0.617425 3.916656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364757 0.000000 3 N 2.362834 1.342385 0.000000 4 C 2.710601 2.314951 1.342458 0.000000 5 C 2.367036 2.708594 2.361648 1.364602 0.000000 6 C 1.404161 2.415070 2.800277 2.416411 1.404676 7 C 2.591398 3.842541 4.336054 3.827353 2.567374 8 Si 4.213186 5.278673 5.426976 4.553480 3.233495 9 C 5.050466 5.820653 5.548312 4.360075 3.209060 10 C 5.722325 6.924636 7.205754 6.364421 5.012824 11 C 4.604238 5.484618 5.595959 4.849654 3.805816 12 Si 3.186500 4.536331 5.454371 5.335611 4.268146 13 C 5.042789 6.401171 7.250432 6.971712 5.764276 14 C 3.427639 4.608989 5.714406 5.879664 5.037035 15 C 3.426549 4.533881 5.526234 5.634735 4.814784 16 C 3.730917 2.461729 1.495518 2.466479 3.733300 17 H 1.061789 2.077434 3.298253 3.770321 3.353280 18 H 2.129307 1.069204 2.059540 3.266018 3.777052 19 H 3.778836 3.266111 2.059912 1.068980 2.129497 20 H 3.350806 3.769049 3.300603 2.081770 1.062350 21 H 3.101735 4.280110 4.712877 4.151107 2.916171 22 H 6.090076 6.896061 6.620112 5.412643 4.291219 23 H 5.083201 5.635332 5.154544 3.891254 2.974034 24 H 5.031900 5.764971 5.470221 4.285543 3.179903 25 H 6.568183 7.693185 7.828299 6.863413 5.548538 26 H 5.883758 7.118448 7.446417 6.631459 5.269516 27 H 6.026865 7.284054 7.705224 6.987329 5.655866 28 H 5.635234 6.447215 6.422133 5.561530 4.568953 29 H 4.779695 5.744140 6.069410 5.517775 4.498176 30 H 4.159839 4.822288 4.811786 4.117198 3.294510 31 H 5.569398 6.897450 7.875766 7.743978 6.609633 32 H 5.547714 6.879680 7.648633 7.287744 6.056735 33 H 5.481739 6.842830 7.601910 7.205684 5.937816 34 H 4.323220 5.449898 6.633202 6.880715 6.060165 35 H 3.960624 5.118238 6.096016 6.129767 5.226466 36 H 2.907017 3.888940 5.072529 5.446402 4.828311 37 H 2.863963 3.756096 4.800078 5.109893 4.524347 38 H 4.001089 5.053112 5.865269 5.811485 4.942500 39 H 4.290137 5.349143 6.440552 6.651553 5.863593 40 H 4.459019 3.314043 2.106899 2.557867 3.916194 41 H 4.119333 2.872805 2.110837 3.035890 4.236484 42 H 3.979580 2.647461 2.108555 3.247175 4.409714 6 7 8 9 10 6 C 0.000000 7 C 1.536789 0.000000 8 Si 2.930747 1.960193 0.000000 9 C 3.650686 3.204898 1.900867 0.000000 10 C 4.539579 3.177633 1.881713 2.980852 0.000000 11 C 3.598428 3.132070 1.881615 3.077221 3.098744 12 Si 2.935376 1.954884 3.299698 4.959758 3.797160 13 C 4.573601 3.219294 3.760368 5.481766 3.269484 14 C 3.686817 3.132773 4.877434 6.248676 5.310324 15 C 3.570323 3.167445 4.129316 5.884306 4.864474 16 C 4.295092 5.831273 6.850096 6.821474 8.660231 17 H 2.156495 2.830096 4.607510 5.719907 5.882397 18 H 3.392136 4.718107 6.246030 6.879238 7.834232 19 H 3.393345 4.695477 5.131939 4.570722 6.938034 20 H 2.152599 2.782048 2.835191 2.288724 4.560179 21 H 2.107725 1.098435 2.461412 3.265541 3.303710 22 H 4.689174 4.063737 2.458308 1.087661 2.894876 23 H 3.754722 3.717198 2.543403 1.086885 3.903913 24 H 3.665064 3.281606 2.539355 1.088347 3.445173 25 H 5.303854 4.073561 2.441491 2.953787 1.088229 26 H 4.736653 3.297233 2.511512 3.343248 1.087309 27 H 4.997844 3.591424 2.525655 3.942515 1.081394 28 H 4.567635 4.079156 2.473468 3.201939 3.310559 29 H 3.994116 3.397262 2.504332 4.035262 3.315660 30 H 3.287299 3.315265 2.506369 3.362601 4.054240 31 H 5.330555 4.102760 4.827697 6.556595 4.319505 32 H 4.971609 3.618047 3.641786 5.436129 2.960449 33 H 4.855387 3.388413 3.801047 5.290367 2.972670 34 H 4.682046 4.069576 5.674116 7.172253 5.899091 35 H 3.998945 3.303900 4.980781 6.153459 5.227483 36 H 3.534201 3.449236 5.350385 6.578250 6.072631 37 H 3.351991 3.438308 4.574884 6.154627 5.620235 38 H 3.880964 3.401561 3.822889 5.613436 4.526766 39 H 4.574907 4.095783 5.060790 6.870275 5.530840 40 H 4.763194 6.266427 7.102827 6.780068 8.922190 41 H 4.735176 6.251422 7.152984 7.240920 8.994728 42 H 4.768989 6.276848 7.516211 7.568764 9.260420 11 12 13 14 15 11 C 0.000000 12 Si 3.982968 0.000000 13 C 4.529823 1.880391 0.000000 14 C 5.778984 1.894140 2.978715 0.000000 15 C 3.915529 1.886944 3.026897 3.123345 0.000000 16 C 6.873611 6.884556 8.707487 7.024588 6.797730 17 H 4.992210 2.716716 4.584047 2.651824 2.867237 18 H 6.365537 5.092696 6.971751 4.902852 4.895260 19 H 5.372232 6.320811 7.883932 6.907534 6.622588 20 H 3.583654 4.677529 5.916445 5.614505 5.373437 21 H 4.015702 2.472556 3.450385 3.122084 4.044837 22 H 3.478256 5.650584 5.859063 7.015029 6.582047 23 H 3.132065 5.530038 6.265289 6.832680 6.200792 24 H 4.008799 5.114574 5.694315 6.114271 6.285446 25 H 3.400569 4.861077 4.302608 6.386856 5.813597 26 H 4.045090 3.856012 3.190786 5.052264 5.256588 27 H 3.238787 3.667924 2.764645 5.272986 4.507921 28 H 1.088163 4.975244 5.279572 6.792844 4.916145 29 H 1.086378 3.674537 4.061151 5.541150 3.271712 30 H 1.088113 4.305359 5.216244 5.966817 4.014172 31 H 5.476934 2.430878 1.089113 2.981510 3.272797 32 H 4.083751 2.516581 1.083840 3.946532 3.149910 33 H 4.934872 2.523330 1.085249 3.312677 4.000758 34 H 6.438754 2.468294 3.071795 1.088535 3.321987 35 H 6.184766 2.487155 3.186658 1.089147 4.057263 36 H 6.151892 2.574015 3.983792 1.084756 3.423608 37 H 4.238625 2.547007 4.014131 3.416846 1.085408 38 H 3.201957 2.498271 3.255988 4.067318 1.086639 39 H 4.848970 2.459750 3.144261 3.289301 1.088848 40 H 7.200052 7.538743 9.303853 7.737176 7.591208 41 H 6.889365 7.180992 9.001749 7.464645 6.810923 42 H 7.664299 7.160701 9.016064 7.016913 7.124591 16 17 18 19 20 16 C 0.000000 17 H 4.539019 0.000000 18 H 2.600815 2.410586 0.000000 19 H 2.609525 4.837553 4.114222 0.000000 20 H 4.548206 4.270440 4.836566 2.417542 0.000000 21 H 6.184185 3.325212 5.143066 4.950574 2.993314 22 H 7.867667 6.706040 7.951344 5.546838 3.351603 23 H 6.293321 5.883521 6.697593 3.914913 1.986521 24 H 6.728905 5.714349 6.816413 4.475380 2.268444 25 H 9.236859 6.827169 8.648343 7.302040 4.925228 26 H 8.918902 5.987430 8.008823 7.226964 4.835978 27 H 9.165751 6.030533 8.116554 7.638447 5.337797 28 H 7.628951 6.069531 7.349331 5.925713 4.153879 29 H 7.351861 4.951042 6.511631 6.154214 4.454530 30 H 5.987821 4.682912 5.687971 4.599560 3.217011 31 H 9.290977 4.930566 7.331922 8.704895 6.861705 32 H 9.098958 5.176738 7.492187 8.148689 6.115718 33 H 9.083351 5.120604 7.480370 8.062453 5.958857 34 H 7.891145 3.420465 5.607508 7.923952 6.644314 35 H 7.422054 3.374845 5.492805 7.097720 5.678775 36 H 6.271335 2.049365 4.030392 6.486513 5.562102 37 H 5.958669 2.312877 3.995847 6.107445 5.245247 38 H 7.128117 3.670984 5.515570 6.713248 5.357193 39 H 7.654663 3.550224 5.555939 7.658104 6.437123 40 H 1.077868 5.360289 3.605104 2.260258 4.536311 41 H 1.079645 4.857169 2.871291 3.156674 5.044396 42 H 1.078512 4.625851 2.430615 3.491807 5.286334 21 22 23 24 25 21 H 0.000000 22 H 4.076636 0.000000 23 H 3.939598 1.737906 0.000000 24 H 2.997135 1.742829 1.768584 0.000000 25 H 4.172544 2.477641 3.825951 3.522711 0.000000 26 H 3.072915 3.289107 4.384043 3.471080 1.747841 27 H 3.880027 3.868121 4.772787 4.478134 1.743797 28 H 4.850637 3.291277 3.169232 4.256234 3.261022 29 H 4.360087 4.393234 4.195574 4.905475 3.759585 30 H 4.263599 3.954808 3.101183 4.228768 4.373615 31 H 4.300498 6.946407 7.325311 6.733221 5.324380 32 H 4.030521 5.683494 6.181040 5.836367 3.876571 33 H 3.294744 5.572574 6.197438 5.363186 3.963729 34 H 4.119949 7.878285 7.783219 7.093388 6.986746 35 H 2.921424 6.868048 6.839845 5.859368 6.271962 36 H 3.476491 7.450511 7.030250 6.395136 7.125045 37 H 4.344375 6.962876 6.313922 6.522141 6.537314 38 H 4.388130 6.207335 5.875050 6.187271 5.358262 39 H 4.858783 7.514772 7.243255 7.252259 6.498633 40 H 6.527666 7.785382 6.163123 6.626411 9.402518 41 H 6.759107 8.258915 6.640179 7.296953 9.554255 42 H 6.536444 8.636967 7.136824 7.379910 9.909827 26 27 28 29 30 26 H 0.000000 27 H 1.754550 0.000000 28 H 4.344947 3.466034 0.000000 29 H 4.264383 3.097206 1.749683 0.000000 30 H 4.915482 4.269357 1.752331 1.755038 0.000000 31 H 4.178794 3.726481 6.243690 4.892668 6.111119 32 H 3.174634 2.166151 4.697563 3.480079 4.891992 33 H 2.557373 2.657802 5.592934 4.652187 5.687780 34 H 5.642230 5.684838 7.435275 6.042380 6.683094 35 H 4.758064 5.316085 7.139367 6.069461 6.450813 36 H 5.865762 6.120964 7.209456 5.982614 6.151512 37 H 6.023897 5.393764 5.273385 3.732557 4.050772 38 H 5.120684 4.085588 4.108963 2.384733 3.381233 39 H 5.854934 5.018033 5.788966 4.077996 5.019386 40 H 9.166864 9.526118 7.854640 7.806641 6.314786 41 H 9.363050 9.419046 7.611085 7.295932 5.920241 42 H 9.428733 9.744653 8.485777 8.074894 6.832114 31 32 33 34 35 31 H 0.000000 32 H 1.744934 0.000000 33 H 1.748214 1.758502 0.000000 34 H 2.679635 4.020869 3.511567 0.000000 35 H 3.262852 4.239193 3.150735 1.747972 0.000000 36 H 4.006630 4.887025 4.351978 1.745447 1.748864 37 H 4.249734 4.207257 4.923255 3.709168 4.411312 38 H 3.658669 3.013867 4.226062 4.294459 4.904896 39 H 3.023473 3.276887 4.193914 3.119634 4.273111 40 H 9.962849 9.676277 9.592124 8.664924 8.029805 41 H 9.564240 9.301270 9.480751 8.262798 7.984772 42 H 9.507816 9.507885 9.383580 7.833826 7.392640 36 37 38 39 40 36 H 0.000000 37 H 3.368780 0.000000 38 H 4.437814 1.749276 0.000000 39 H 3.655128 1.749199 1.746468 0.000000 40 H 7.035129 6.820980 7.856631 8.503959 0.000000 41 H 6.729238 5.899713 7.052008 7.639969 1.769969 42 H 6.150452 6.251815 7.593009 7.891280 1.758446 41 42 41 H 0.000000 42 H 1.773249 0.000000 Interatomic angles: C1-C2-N3=121.5726 C2-N3-C4=119.1356 N3-C4-C5=121.4761 C2-C1-C6=121.4258 C1-C6-C7=123.4986 C6-C7-Si8=113.3219 C7-Si8-C9=112.2 C7-Si8-C10=111.5873 C9-Si8-C10=104.0056 C7-Si8-C11=109.209 C9-Si8-C11=108.8865 C10-Si8-C11=110.8542 C6-C7-Si12=113.888 Si8-C7-Si12=114.8778 C7-Si12-C13=114.1377 C7-Si12-C14=108.95 C13-Si12-C14=104.2139 C7-Si12-C15=111.0559 C13-Si12-C15=106.9231 C14-Si12-C15=111.389 C2-N3-C16=120.2305 C4-N3-C16=120.6129 C2-C1-H17=117.2228 C6-C1-H17=121.3513 C1-C2-H18=121.5766 N3-C2-H18=116.85 N3-C4-H19=116.8951 C5-C4-H19=121.6274 C4-C5-H20=117.595 C6-C7-H21=105.0074 Si8-C7-H21=103.5596 Si12-C7-H21=104.6394 Si8-C9-H22=107.5517 Si8-C9-H23=113.9034 H22-C9-H23=106.1083 Si8-C9-H24=113.51 H22-C9-H24=106.4379 H23-C9-H24=108.7911 Si8-C10-H25=107.5625 Si8-C10-H26=112.7831 H25-C10-H26=106.9133 Si8-C10-H27=114.206 H25-C10-H27=106.9756 H26-C10-H27=108.0025 Si8-C11-H28=109.8942 Si8-C11-H29=112.2948 H28-C11-H29=107.1474 Si8-C11-H30=112.3547 H28-C11-H30=107.2585 H29-C11-H30=107.6276 Si12-C13-H31=106.848 Si12-C13-H32=113.4582 H31-C13-H32=106.8395 Si12-C13-H33=113.9003 H31-C13-H33=107.0298 H32-C13-H33=108.3307 Si12-C14-H34=108.6662 Si12-C14-H35=110.0112 H34-C14-H35=106.7727 Si12-C14-H36=116.9293 H34-C14-H36=106.861 H35-C14-H36=107.1202 Si12-C15-H37=115.2695 Si12-C15-H38=111.4556 H37-C15-H38=107.2897 Si12-C15-H39=108.5052 H37-C15-H39=107.1247 H38-C15-H39=106.7954 N3-C16-H40=108.8316 N3-C16-H41=109.0391 H40-C16-H41=110.2446 N3-C16-H42=108.9249 H40-C16-H42=109.2661 H41-C16-H42=110.5006 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.629887 -1.197611 -0.068874 2 6 0 -2.985075 -1.185731 0.092018 3 7 0 -3.693711 -0.049257 0.001131 4 6 0 -3.053917 1.100380 -0.265689 5 6 0 -1.700379 1.139949 -0.434529 6 6 0 -0.912745 -0.018023 -0.325677 7 6 0 0.603853 0.016060 -0.571621 8 14 0 1.452892 1.671988 0.044327 9 6 0 0.723789 3.210482 -0.801095 10 6 0 3.278168 1.724651 -0.410030 11 6 0 1.220830 1.831798 1.904726 12 14 0 1.527685 -1.625545 -0.048900 13 6 0 3.399836 -1.535819 -0.200123 14 6 0 1.031261 -3.015445 -1.236128 15 6 0 1.142389 -2.079546 1.741628 16 6 0 -5.171261 -0.062725 0.231865 17 1 0 -1.139954 -2.136543 0.007065 18 1 0 -3.533098 -2.081914 0.291321 19 1 0 -3.654842 1.980796 -0.346161 20 1 0 -1.260906 2.078348 -0.668749 21 1 0 0.713980 0.060919 -1.663600 22 1 0 1.500380 3.971684 -0.823093 23 1 0 -0.114698 3.650448 -0.267532 24 1 0 0.430568 3.039685 -1.835188 25 1 0 3.605521 2.759755 -0.334920 26 1 0 3.466895 1.406601 -1.432511 27 1 0 3.914699 1.143993 0.243482 28 1 0 1.612367 2.788028 2.245933 29 1 0 1.746921 1.055960 2.453837 30 1 0 0.173370 1.789285 2.196292 31 1 0 3.769989 -2.558860 -0.149713 32 1 0 3.872400 -0.990722 0.608741 33 1 0 3.745507 -1.118722 -1.140500 34 1 0 1.611884 -3.903945 -0.994564 35 1 0 1.287023 -2.741259 -2.258698 36 1 0 -0.012184 -3.311953 -1.236497 37 1 0 0.093559 -2.253804 1.960035 38 1 0 1.492890 -1.315082 2.429761 39 1 0 1.677761 -2.994861 1.988948 40 1 0 -5.596756 0.835423 -0.185369 41 1 0 -5.361518 -0.107951 1.293651 42 1 0 -5.595026 -0.921232 -0.264701 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5533508 0.3066699 0.2272143 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1418.6954430382 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65547492 A.U. after 11 cycles Convg = 0.3684D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000249498 -0.003442574 -0.000124092 2 6 -0.000122566 0.000129311 0.000031897 3 7 0.001203833 -0.001094075 -0.000044715 4 6 -0.000317783 0.000238498 0.000076599 5 6 -0.000243933 0.000424528 0.000199629 6 6 0.001662604 0.005891249 0.000460115 7 6 0.000180570 -0.005030165 -0.000881685 8 14 -0.000712115 -0.000410446 -0.000059811 9 6 0.000331428 -0.000008628 -0.000640044 10 6 -0.000009042 0.000119520 0.000161148 11 6 0.000220627 0.000085448 0.000092674 12 14 0.000044714 0.002078136 0.000258486 13 6 0.000151451 0.000056140 0.000079284 14 6 0.000064701 -0.000006855 0.000006773 15 6 -0.000228719 0.000432574 0.000314334 16 6 -0.000826854 0.000747369 0.000010469 17 1 -0.000508824 -0.000170831 -0.000478930 18 1 -0.000081487 -0.000057137 0.000143438 19 1 -0.000058931 -0.000087362 -0.000121317 20 1 -0.000940737 0.000270907 0.000701922 21 1 -0.000176880 0.000077682 0.000403313 22 1 0.000084208 0.000000868 0.000055104 23 1 0.000374296 -0.000047733 -0.000358093 24 1 -0.000039443 -0.000020022 0.000015322 25 1 -0.000006398 -0.000067969 -0.000091921 26 1 -0.000015945 0.000038479 -0.000013265 27 1 -0.000503017 -0.000124057 -0.000060920 28 1 0.000022861 -0.000014192 -0.000009474 29 1 -0.000082055 0.000026689 -0.000056398 30 1 -0.000018543 0.000058864 0.000025331 31 1 0.000009646 0.000021467 -0.000088802 32 1 0.000242000 -0.000036345 -0.000037589 33 1 0.000188136 0.000028906 -0.000028806 34 1 -0.000071726 0.000011046 -0.000034250 35 1 -0.000017049 -0.000028527 -0.000075247 36 1 0.000127487 0.000081606 0.000027246 37 1 0.000124330 -0.000023879 0.000158507 38 1 0.000270536 0.000046595 -0.000098709 39 1 -0.000089277 0.000025265 0.000106590 40 1 0.000088402 -0.000321458 -0.000081520 41 1 0.000216895 0.000113107 0.000034108 42 1 -0.000287902 -0.000012002 0.000023299 ------------------------------------------------------------------- Cartesian Forces: Max 0.005891249 RMS 0.000842897 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000974( 1) 3 N 2 -0.000576( 2) 1 0.002687( 42) 4 C 3 -0.001773( 3) 2 -0.002685( 43) 1 0.004007( 82) 0 5 C 4 -0.000946( 4) 3 -0.002481( 44) 2 0.001525( 83) 0 6 C 1 0.001983( 5) 2 0.006445( 45) 3 0.003311( 84) 0 7 C 6 0.000749( 6) 1 -0.007960( 46) 2 0.001336( 85) 0 8 Si 7 0.000263( 7) 6 0.008478( 47) 1 0.002860( 86) 0 9 C 8 0.000315( 8) 7 0.003468( 48) 6 -0.002409( 87) 0 10 C 8 -0.000029( 9) 7 -0.001906( 49) 6 -0.001241( 88) 0 11 C 8 -0.000149( 10) 7 0.000095( 50) 6 -0.000450( 89) 0 12 Si 7 -0.001487( 11) 6 0.001077( 51) 1 0.008458( 90) 0 13 C 12 0.000102( 12) 7 -0.002547( 52) 6 0.000141( 91) 0 14 C 12 -0.000035( 13) 7 -0.000385( 53) 6 0.000645( 92) 0 15 C 12 -0.000297( 14) 7 -0.001513( 54) 6 0.001342( 93) 0 16 C 3 -0.000013( 15) 2 -0.002063( 55) 1 -0.001189( 94) 0 17 H 1 0.000670( 16) 2 0.000389( 56) 3 -0.000315( 95) 0 18 H 2 0.000144( 17) 1 0.000161( 57) 6 0.000099( 96) 0 19 H 4 -0.000118( 18) 3 0.000137( 58) 2 0.000155( 97) 0 20 H 5 -0.001141( 19) 4 -0.000473( 59) 3 -0.000543( 98) 0 21 H 7 -0.000047( 20) 6 -0.000847( 60) 1 -0.000354( 99) 0 22 H 9 0.000019( 21) 8 0.000186( 61) 7 -0.000077( 100) 0 23 H 9 -0.000150( 22) 8 0.000561( 62) 7 0.000782( 101) 0 24 H 9 -0.000017( 23) 8 -0.000066( 63) 7 0.000055( 102) 0 25 H 10 0.000037( 24) 8 0.000154( 64) 7 0.000153( 103) 0 26 H 10 0.000043( 25) 8 0.000001( 65) 7 -0.000019( 104) 0 27 H 10 0.000420( 26) 8 -0.000345( 66) 7 0.000485( 105) 0 28 H 11 0.000029( 27) 8 0.000001( 67) 7 -0.000001( 106) 0 29 H 11 0.000077( 28) 8 -0.000140( 68) 7 -0.000015( 107) 0 30 H 11 0.000018( 29) 8 -0.000126( 69) 7 0.000038( 108) 0 31 H 13 0.000022( 30) 12 0.000176( 70) 7 0.000051( 109) 0 32 H 13 0.000136( 31) 12 -0.000006( 71) 7 -0.000389( 110) 0 33 H 13 0.000129( 32) 12 -0.000035( 72) 7 0.000265( 111) 0 34 H 14 0.000076( 33) 12 0.000049( 73) 7 -0.000010( 112) 0 35 H 14 -0.000005( 34) 12 -0.000050( 74) 7 0.000152( 113) 0 36 H 14 0.000005( 35) 12 -0.000036( 75) 7 0.000279( 114) 0 37 H 15 0.000135( 36) 12 -0.000078( 76) 7 -0.000272( 115) 0 38 H 15 0.000149( 37) 12 -0.000505( 77) 7 0.000094( 116) 0 39 H 15 0.000024( 38) 12 0.000082( 78) 7 -0.000260( 117) 0 40 H 16 -0.000047( 39) 3 -0.000124( 79) 2 -0.000645( 118) 0 41 H 16 -0.000137( 40) 3 0.000151( 80) 2 0.000369( 119) 0 42 H 16 0.000206( 41) 3 -0.000078( 81) 2 0.000385( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.008477778 RMS 0.001752384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 18 out of a maximum of 130 on scan point 19 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 13 14 15 16 18 17 Trust test=-2.11D-01 RLast= 9.06D-02 DXMaxT set to 5.00D-02 Eigenvalues --- 0.00027 0.00315 0.00371 0.00683 0.00804 Eigenvalues --- 0.01074 0.01481 0.02894 0.03662 0.04186 Eigenvalues --- 0.05061 0.07016 0.07699 0.07797 0.07866 Eigenvalues --- 0.08052 0.08245 0.08273 0.08324 0.08558 Eigenvalues --- 0.08887 0.09092 0.09418 0.09474 0.09902 Eigenvalues --- 0.10553 0.11653 0.13057 0.13724 0.15888 Eigenvalues --- 0.17153 0.17737 0.17855 0.18323 0.18750 Eigenvalues --- 0.18836 0.19547 0.19806 0.19971 0.20172 Eigenvalues --- 0.20649 0.20954 0.21799 0.22079 0.22820 Eigenvalues --- 0.23254 0.24460 0.26670 0.28404 0.29448 Eigenvalues --- 0.29986 0.30200 0.30296 0.30721 0.31210 Eigenvalues --- 0.31649 0.31741 0.31923 0.32381 0.32605 Eigenvalues --- 0.33115 0.33252 0.33359 0.33713 0.33922 Eigenvalues --- 0.34110 0.34224 0.34623 0.35113 0.35158 Eigenvalues --- 0.35589 0.36206 0.36405 0.37337 0.37618 Eigenvalues --- 0.38118 0.38355 0.38407 0.38420 0.38460 Eigenvalues --- 0.38489 0.38513 0.38542 0.38604 0.38622 Eigenvalues --- 0.38679 0.38831 0.39073 0.39289 0.39295 Eigenvalues --- 0.39513 0.39849 0.40184 0.40613 0.40800 Eigenvalues --- 0.41149 0.41212 0.41259 0.41314 0.41611 Eigenvalues --- 0.43074 0.43952 0.45904 0.47266 0.49118 Eigenvalues --- 0.51214 0.51781 0.53519 0.55831 0.56678 Eigenvalues --- 0.61580 0.68461 0.71428 0.77293 0.83509 Eigenvalues --- 1.06874 2.15147 3.49349 24.157341000.00000 RFO step: Lambda=-2.07516678D-04. Quartic linear search produced a step of -0.59825. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.133 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57902 0.00097 -0.00001 -0.00036 -0.00037 2.57865 r2 2.53674 -0.00058 -0.00013 0.00037 0.00024 2.53698 r3 2.53688 -0.00177 -0.00013 -0.00049 -0.00062 2.53626 r4 2.57872 -0.00095 0.00011 0.00036 0.00048 2.57920 r5 2.65348 0.00198 0.00024 0.00062 0.00086 2.65434 r6 2.90411 0.00075 0.00070 0.00018 0.00088 2.90499 r7 3.70423 0.00026 0.00047 0.00000 0.00047 3.70469 r8 3.59212 0.00032 0.00032 -0.00011 0.00021 3.59233 r9 3.55592 -0.00003 0.00039 -0.00054 -0.00015 3.55577 r10 3.55574 -0.00015 -0.00021 0.00005 -0.00016 3.55558 r11 3.69420 -0.00149 0.00018 -0.00050 -0.00033 3.69387 r12 3.55342 0.00010 0.00017 0.00008 0.00025 3.55367 r13 3.57941 -0.00004 0.00034 -0.00003 0.00031 3.57972 r14 3.56581 -0.00030 -0.00005 -0.00027 -0.00032 3.56549 r15 2.82612 -0.00001 0.00003 0.00001 0.00004 2.82616 r16 2.00649 0.00067 0.00016 0.00022 0.00039 2.00688 r17 2.02050 0.00014 -0.00005 0.00008 0.00003 2.02053 r18 2.02008 -0.00012 0.00004 -0.00008 -0.00003 2.02005 r19 2.00755 -0.00114 -0.00064 -0.00030 -0.00095 2.00661 r20 2.07574 -0.00005 -0.00005 0.00001 -0.00004 2.07570 r21 2.05538 0.00002 0.00000 0.00004 0.00004 2.05542 r22 2.05391 -0.00015 0.00005 -0.00002 0.00003 2.05394 r23 2.05668 -0.00002 0.00000 0.00004 0.00003 2.05671 r24 2.05645 0.00004 -0.00005 0.00016 0.00011 2.05656 r25 2.05472 0.00004 0.00004 0.00013 0.00017 2.05489 r26 2.04354 0.00042 0.00000 -0.00023 -0.00023 2.04331 r27 2.05633 0.00003 0.00001 -0.00001 0.00000 2.05633 r28 2.05296 0.00008 -0.00009 0.00006 -0.00003 2.05293 r29 2.05624 0.00002 0.00004 -0.00003 0.00001 2.05625 r30 2.05813 0.00002 -0.00003 -0.00002 -0.00006 2.05807 r31 2.04816 0.00014 -0.00013 0.00001 -0.00013 2.04803 r32 2.05082 0.00013 0.00007 0.00008 0.00014 2.05097 r33 2.05703 0.00008 -0.00005 0.00004 -0.00001 2.05702 r34 2.05819 -0.00001 -0.00005 0.00000 -0.00005 2.05814 r35 2.04989 0.00001 0.00006 0.00000 0.00006 2.04995 r36 2.05112 0.00013 0.00007 0.00004 0.00011 2.05123 r37 2.05345 0.00015 -0.00010 -0.00001 -0.00012 2.05334 r38 2.05763 0.00002 0.00002 0.00004 0.00006 2.05768 r39 2.03687 -0.00005 0.00005 -0.00007 -0.00002 2.03686 r40 2.04023 -0.00014 0.00000 -0.00006 -0.00005 2.04018 r41 2.03809 0.00021 -0.00006 0.00012 0.00005 2.03814 a1 2.12184 0.00269 -0.00028 -0.00015 -0.00043 2.12141 a2 2.07931 -0.00269 -0.00018 -0.00009 -0.00027 2.07904 a3 2.12016 -0.00248 0.00032 0.00016 0.00048 2.12064 a4 2.11928 0.00645 0.00058 0.00026 0.00084 2.12012 a5 2.15546 -0.00796 -0.00339 -0.00209 -0.00548 2.14998 a6 1.97784 0.00848 0.00432 0.00083 0.00516 1.98300 a7 1.95826 0.00347 0.00308 0.00089 0.00397 1.96223 a8 1.94757 -0.00191 -0.00248 0.00116 -0.00132 1.94625 a9 1.90606 0.00009 0.00086 -0.00058 0.00027 1.90633 a10 1.98772 0.00108 -0.00050 0.00007 -0.00043 1.98729 a11 1.99208 -0.00255 -0.00058 -0.00033 -0.00091 1.99117 a12 1.90154 -0.00038 0.00083 -0.00014 0.00070 1.90223 a13 1.93829 -0.00151 -0.00008 -0.00005 -0.00013 1.93816 a14 2.09842 -0.00206 0.00066 -0.00134 -0.00069 2.09773 a15 2.04592 0.00039 0.00008 0.00025 0.00033 2.04626 a16 2.12191 0.00016 0.00004 0.00030 0.00035 2.12226 a17 2.04020 0.00014 -0.00007 0.00023 0.00016 2.04036 a18 2.05242 -0.00047 -0.00042 -0.00026 -0.00067 2.05175 a19 1.83272 -0.00085 0.00016 -0.00057 -0.00041 1.83232 a20 1.87713 0.00019 -0.00038 0.00020 -0.00018 1.87695 a21 1.98799 0.00056 0.00050 0.00031 0.00082 1.98881 a22 1.98112 -0.00007 -0.00006 -0.00049 -0.00054 1.98058 a23 1.87732 0.00015 0.00052 -0.00086 -0.00035 1.87697 a24 1.96844 0.00000 -0.00064 -0.00092 -0.00157 1.96687 a25 1.99327 -0.00035 0.00036 0.00150 0.00186 1.99513 a26 1.91802 0.00000 -0.00040 -0.00003 -0.00042 1.91759 a27 1.95991 -0.00014 0.00094 -0.00002 0.00092 1.96083 a28 1.96096 -0.00013 -0.00076 0.00003 -0.00073 1.96023 a29 1.86485 0.00018 0.00005 0.00034 0.00040 1.86524 a30 1.98022 -0.00001 0.00064 0.00013 0.00077 1.98098 a31 1.98794 -0.00004 -0.00056 -0.00048 -0.00104 1.98689 a32 1.89658 0.00005 -0.00057 -0.00036 -0.00093 1.89566 a33 1.92006 -0.00005 0.00151 0.00024 0.00175 1.92181 a34 2.04080 -0.00004 -0.00084 0.00007 -0.00076 2.04004 a35 2.01183 -0.00008 -0.00033 -0.00040 -0.00073 2.01111 a36 1.94527 -0.00050 -0.00010 -0.00045 -0.00055 1.94471 a37 1.89377 0.00008 0.00043 0.00078 0.00121 1.89498 a38 1.89947 -0.00012 0.00003 -0.00007 -0.00003 1.89944 a39 1.90309 0.00015 -0.00001 -0.00007 -0.00007 1.90302 a40 1.90110 -0.00008 -0.00006 0.00013 0.00006 1.90116 d1 0.01002 0.00401 0.00059 0.00025 0.00084 0.01086 d2 -0.01009 0.00152 -0.00065 -0.00036 -0.00101 -0.01109 d3 0.00980 0.00331 0.00137 0.00082 0.00219 0.01199 d4 3.18688 0.00134 -0.00018 0.00042 0.00024 3.18712 d6 5.25493 -0.00241 0.00095 -0.00209 -0.00114 5.25379 d7 3.22566 -0.00124 0.00304 -0.00189 0.00115 3.22681 d8 1.08053 -0.00045 0.00171 -0.00231 -0.00061 1.07992 d10 3.23354 0.00014 -0.00030 -0.00070 -0.00100 3.23254 d11 1.20898 0.00064 -0.00083 0.00007 -0.00076 1.20822 d12 5.34454 0.00134 -0.00028 0.00026 -0.00002 5.34452 d13 3.18050 -0.00119 0.00053 -0.00213 -0.00161 3.17890 d14 3.15263 -0.00031 0.00066 -0.00034 0.00032 3.15295 d15 3.14571 0.00010 -0.00001 0.00028 0.00027 3.14598 d16 3.12437 0.00015 -0.00029 -0.00015 -0.00043 3.12394 d17 3.11417 -0.00054 -0.00113 -0.00050 -0.00164 3.11253 d18 8.00906 -0.00035 0.00492 -0.00040 0.00452 8.01358 d19 3.62848 -0.00008 -0.00183 -0.00603 -0.00786 3.62062 d20 1.58139 0.00078 -0.00087 -0.00595 -0.00682 1.57457 d21 5.67868 0.00006 -0.00197 -0.00597 -0.00793 5.67075 d22 2.83249 0.00015 -0.00428 0.02131 0.01703 2.84953 d23 0.77930 -0.00002 -0.00420 0.02240 0.01820 0.79750 d24 4.90171 0.00048 -0.00363 0.02162 0.01799 4.91971 d25 3.22644 0.00000 -0.00014 0.00451 0.00437 3.23081 d26 1.14670 -0.00001 -0.00054 0.00453 0.00399 1.15069 d27 5.30929 0.00004 -0.00085 0.00451 0.00366 5.31296 d28 3.40501 0.00005 -0.00435 0.00215 -0.00220 3.40281 d29 1.35467 -0.00039 -0.00485 0.00171 -0.00313 1.35154 d30 5.46385 0.00027 -0.00473 0.00204 -0.00269 5.46116 d31 3.05775 -0.00001 -0.02044 -0.00493 -0.02537 3.03237 d32 1.02332 0.00015 -0.02101 -0.00475 -0.02576 0.99756 d33 5.16954 0.00028 -0.02230 -0.00531 -0.02760 5.14194 d34 1.04798 -0.00027 -0.00562 -0.00798 -0.01360 1.03438 d35 -1.09165 0.00009 -0.00504 -0.00704 -0.01208 -1.10373 d36 3.14394 -0.00026 -0.00563 -0.00754 -0.01318 3.13076 d37 -2.82662 -0.00064 0.02033 -0.01499 0.00534 -2.82128 d38 1.35703 0.00037 0.01976 -0.01407 0.00569 1.36272 d39 -0.74892 0.00038 0.02008 -0.01446 0.00562 -0.74331 d5 9.96956 0.00286 0.00793 0.00148 0.00940 9.97896 d9 6.02139 0.00846 0.00000 0.00000 0.00000 6.02139 Item Value Threshold Converged? Maximum Force 0.008478 0.002500 NO RMS Force 0.001580 0.001667 YES Maximum Displacement 0.027603 0.010000 NO RMS Displacement 0.005830 0.006667 YES Predicted change in Energy=-8.143776D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.364563( 1) 3 3 N 2 1.342513( 2) 1 121.548( 42) 4 4 C 3 1.342129( 3) 2 119.120( 43) 1 0.622( 82) 0 5 5 C 4 1.364854( 4) 3 121.504( 44) 2 -0.636( 83) 0 6 6 C 1 1.404618( 5) 2 121.474( 45) 3 0.687( 84) 0 7 7 C 6 1.537254( 6) 1 123.185( 46) 2 182.608( 85) 0 8 8 Si 7 1.960439( 7) 6 113.617( 47) 1 571.752( 86) 0 9 9 C 8 1.900979( 8) 7 112.428( 48) 6 301.020( 87) 0 10 10 C 8 1.881632( 9) 7 111.512( 49) 6 184.883( 88) 0 11 11 C 8 1.881530( 10) 7 109.225( 50) 6 61.875( 89) 0 12 12 Si 7 1.954710( 11) 6 113.863( 51) 1 345.000( 90) 0 13 13 C 12 1.880523( 12) 7 114.085( 52) 6 185.211( 91) 0 14 14 C 12 1.894306( 13) 7 108.990( 53) 6 69.226( 92) 0 15 15 C 12 1.886776( 14) 7 111.048( 54) 6 306.219( 93) 0 16 16 C 3 1.495541( 15) 2 120.191( 55) 1 182.137( 94) 0 17 17 H 1 1.061994( 16) 2 117.242( 56) 3 180.651( 95) 0 18 18 H 2 1.069220( 17) 1 121.596( 57) 6 180.251( 96) 0 19 19 H 4 1.068962( 18) 3 116.904( 58) 2 178.989( 97) 0 20 20 H 5 1.061850( 19) 4 117.556( 59) 3 178.335( 98) 0 21 21 H 7 1.098416( 20) 6 104.984( 60) 1 459.144( 99) 0 22 22 H 9 1.087681( 21) 8 107.541( 61) 7 207.446(100) 0 23 23 H 9 1.086901( 22) 8 113.950( 62) 7 90.216(101) 0 24 24 H 9 1.088363( 23) 8 113.479( 63) 7 324.910(102) 0 25 25 H 10 1.088284( 24) 8 107.543( 64) 7 163.266(103) 0 26 26 H 10 1.087400( 25) 8 112.693( 65) 7 45.694(104) 0 27 27 H 10 1.081274( 26) 8 114.313( 66) 7 281.879(105) 0 28 28 H 11 1.088161( 27) 8 109.870( 67) 7 185.112(106) 0 29 29 H 11 1.086364( 28) 8 112.348( 68) 7 65.930(107) 0 30 30 H 11 1.088121( 29) 8 112.313( 69) 7 304.410(108) 0 31 31 H 13 1.089083( 30) 12 106.871( 70) 7 194.967(109) 0 32 32 H 13 1.083773( 31) 12 113.502( 71) 7 77.438(110) 0 33 33 H 13 1.085325( 32) 12 113.841( 72) 7 312.901(111) 0 34 34 H 14 1.088530( 33) 12 108.613( 73) 7 173.742(112) 0 35 35 H 14 1.089120( 34) 12 110.111( 74) 7 57.156(113) 0 36 36 H 14 1.084787( 35) 12 116.886( 75) 7 294.612(114) 0 37 37 H 15 1.085466( 36) 12 115.228( 76) 7 59.265(115) 0 38 38 H 15 1.086578( 37) 12 111.424( 77) 7 -63.239(116) 0 39 39 H 15 1.088878( 38) 12 108.575( 78) 7 179.379(117) 0 40 40 H 16 1.077859( 39) 3 108.830( 79) 2 -161.647(118) 0 41 41 H 16 1.079616( 40) 3 109.035( 80) 2 78.078(119) 0 42 42 H 16 1.078540( 41) 3 108.929( 81) 2 -42.588(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.364563 3 7 0 1.144092 0.000000 2.066983 4 6 0 2.314119 0.012736 1.409576 5 6 0 2.365911 0.012747 0.045704 6 6 0 1.197882 -0.014361 -0.733364 7 6 0 1.245169 0.043626 -2.268796 8 14 0 2.761246 -0.927037 -3.045098 9 6 0 4.435260 -0.269964 -2.428937 10 6 0 2.846453 -0.695615 -4.910499 11 6 0 2.624195 -2.749627 -2.598400 12 14 0 -0.471814 -0.324875 -3.127321 13 6 0 -0.389136 -0.408332 -5.004171 14 6 0 -1.656661 1.111160 -2.777555 15 6 0 -1.188094 -1.966182 -2.533201 16 6 0 1.109153 -0.048210 3.561338 17 1 0 -0.944139 0.010726 -0.486125 18 1 0 -0.910692 0.006924 1.924763 19 1 0 3.202618 0.029114 2.003698 20 1 0 3.324503 0.050570 -0.409482 21 1 0 1.459777 1.094242 -2.506841 22 1 0 5.171636 -0.470990 -3.203785 23 1 0 4.800204 -0.764074 -1.532262 24 1 0 4.445274 0.806060 -2.265827 25 1 0 3.842872 -0.991848 -5.232617 26 1 0 2.711834 0.340658 -5.211257 27 1 0 2.142398 -1.299129 -5.466584 28 1 0 3.506361 -3.283121 -2.946627 29 1 0 1.761180 -3.223650 -3.057414 30 1 0 2.554513 -2.907557 -1.524059 31 1 0 -1.413499 -0.346142 -5.368745 32 1 0 0.021317 -1.339216 -5.377731 33 1 0 0.159289 0.412023 -5.456032 34 1 0 -2.570374 0.954535 -3.348078 35 1 0 -1.224106 2.047345 -3.127750 36 1 0 -1.953267 1.262057 -1.745074 37 1 0 -1.363941 -2.034339 -1.464244 38 1 0 -0.549460 -2.800927 -2.808884 39 1 0 -2.145663 -2.125567 -3.026469 40 1 0 2.062595 0.279728 3.942371 41 1 0 0.909675 -1.061388 3.876378 42 1 0 0.336737 0.616350 3.914863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364563 0.000000 3 N 2.362491 1.342513 0.000000 4 C 2.709652 2.314592 1.342129 0.000000 5 C 2.366387 2.708705 2.361899 1.364854 0.000000 6 C 1.404618 2.415870 2.800900 2.416383 1.404269 7 C 2.588394 3.841048 4.337176 3.830669 2.571755 8 Si 4.213846 5.284789 5.441319 4.574627 3.254619 9 C 5.064004 5.842521 5.578347 4.394694 3.238206 10 C 5.718320 6.925503 7.215758 6.381888 5.029578 11 C 4.604186 5.491077 5.613996 4.877568 3.832586 12 Si 3.179353 4.528264 5.449540 5.334682 4.270218 13 C 5.035861 6.393664 7.246981 6.972879 5.767914 14 C 3.419651 4.597428 5.705124 5.874155 5.035711 15 C 3.419729 4.524379 5.519661 5.632681 4.816416 16 C 3.730372 2.461375 1.495541 2.466929 3.734011 17 H 1.061994 2.077633 3.298361 3.769606 3.352503 18 H 2.129347 1.069220 2.059712 3.265710 3.777171 19 H 3.777886 3.265900 2.059704 1.068962 2.129340 20 H 3.350008 3.768569 3.299943 2.081172 1.061850 21 H 3.100414 4.279729 4.713479 4.151852 2.916538 22 H 6.101794 6.916462 6.650107 5.448163 4.320333 23 H 5.096429 5.658388 5.187053 3.929180 3.003200 24 H 5.054124 5.795682 5.506430 4.322010 3.208781 25 H 6.567473 7.698974 7.845465 6.889484 5.572369 26 H 5.884495 7.121200 7.452961 6.640868 5.278525 27 H 6.013414 7.276137 7.709667 7.002289 5.670653 28 H 5.635252 6.454441 6.441699 5.591119 4.595370 29 H 4.779274 5.748701 6.085405 5.543819 4.524303 30 H 4.159589 4.829447 4.831020 4.146337 3.320829 31 H 5.562483 6.888775 7.870904 7.744001 6.612791 32 H 5.542017 6.874045 7.647084 7.290559 6.061236 33 H 5.473885 6.834885 7.598378 7.206892 5.941187 34 H 4.327538 5.452242 6.635606 6.883351 6.063961 35 H 3.933558 5.086348 6.065083 6.102950 5.205634 36 H 2.907460 3.883025 5.071311 5.451899 4.839727 37 H 2.853573 3.741794 4.785220 5.096811 4.514676 38 H 4.004613 5.056160 5.872596 5.823417 4.956291 39 H 4.275677 5.329452 6.425245 6.643831 5.862161 40 H 4.458120 3.313252 2.106887 2.559219 3.917561 41 H 4.120723 2.874590 2.110784 3.035016 4.236561 42 H 3.977365 2.645243 2.108643 3.248209 4.410473 6 7 8 9 10 6 C 0.000000 7 C 1.537254 0.000000 8 Si 2.936188 1.960439 0.000000 9 C 3.663456 3.209464 1.900979 0.000000 10 C 4.542065 3.176348 1.881632 2.977186 0.000000 11 C 3.604776 3.132509 1.881530 3.075289 3.100672 12 Si 2.935189 1.954710 3.289687 4.956826 3.785244 13 C 4.573143 3.218307 3.745922 5.470445 3.249668 14 C 3.686995 3.133541 4.872754 6.256239 5.300181 15 C 3.569580 3.167019 4.115720 5.874532 4.852160 16 C 4.295752 5.832443 6.866349 6.855330 8.672334 17 H 2.156389 2.823485 4.599742 5.726363 5.868782 18 H 3.392960 4.715402 6.249395 6.900041 7.831380 19 H 3.392988 4.699577 5.157459 4.610543 6.961194 20 H 2.152123 2.789395 2.866958 2.326955 4.587426 21 H 2.107798 1.098416 2.463557 3.274236 3.302126 22 H 4.701298 4.068928 2.458279 1.087681 2.893061 23 H 3.765239 3.719291 2.544126 1.086901 3.903116 24 H 3.683353 3.289678 2.539063 1.088363 3.435920 25 H 5.309870 4.074862 2.441178 2.955107 1.088284 26 H 4.740212 3.301122 2.510326 3.329318 1.087400 27 H 4.994608 3.582438 2.526860 3.942549 1.081274 28 H 4.573008 4.079177 2.473059 3.195304 3.314734 29 H 4.002256 3.400482 2.504938 4.033602 3.317033 30 H 3.291843 3.313381 2.505745 3.363467 4.055354 31 H 5.330680 4.102453 4.813032 6.546469 4.298758 32 H 4.970885 3.616013 3.621917 5.414940 2.934948 33 H 4.854284 3.387230 3.791552 5.283213 2.957249 34 H 4.687776 4.068535 5.662004 7.170991 5.874195 35 H 3.981174 3.293936 4.973612 6.155216 5.222211 36 H 3.547188 3.462492 5.358062 6.605152 6.073690 37 H 3.343267 3.431137 4.554381 6.137946 5.603239 38 H 3.889207 3.406445 3.811566 5.603352 4.514571 39 H 4.571084 4.095999 5.051196 6.863588 5.524089 40 H 4.764106 6.269172 7.125245 6.820943 8.940863 41 H 4.735932 6.252741 7.166115 7.267262 9.005227 42 H 4.769212 6.276217 7.530030 7.604422 9.268601 11 12 13 14 15 11 C 0.000000 12 Si 3.967928 0.000000 13 C 4.511049 1.880523 0.000000 14 C 5.767451 1.894306 2.978807 0.000000 15 C 3.892503 1.886776 3.028354 3.122386 0.000000 16 C 6.894591 6.878529 8.703017 7.012520 6.789651 17 H 4.981392 2.704004 4.571256 2.639942 2.856256 18 H 6.368124 5.081954 6.960933 4.887494 4.882985 19 H 5.406966 6.320927 7.886843 6.902449 6.621406 20 H 3.622554 4.683976 5.925612 5.616459 5.379684 21 H 4.017410 2.475870 3.451502 3.128220 4.046988 22 H 3.471041 5.645858 5.845297 7.022143 6.567453 23 H 3.132744 5.525511 6.253795 6.838008 6.189237 24 H 4.008721 5.118490 5.687248 6.130951 6.284238 25 H 3.393237 4.847023 4.278150 6.379250 5.791959 26 H 4.047785 3.862814 3.196855 5.059676 5.263357 27 H 3.250008 3.640800 2.723234 5.241489 4.487969 28 H 1.088161 4.960821 5.260494 6.781967 4.893175 29 H 1.086364 3.659788 4.042245 5.527254 3.248730 30 H 1.088121 4.289446 5.198305 5.954437 3.988942 31 H 5.454771 2.431297 1.089083 2.982804 3.273476 32 H 4.060654 2.517223 1.083773 3.947261 3.153905 33 H 4.923196 2.522737 1.085325 3.310695 4.001780 34 H 6.423891 2.467707 3.059061 1.088530 3.332464 35 H 6.172567 2.488649 3.201325 1.089120 4.057485 36 H 6.146132 2.573648 3.982263 1.084787 3.410009 37 H 4.207514 2.546367 4.015623 3.421204 1.085466 38 H 3.181041 2.497651 3.251077 4.065869 1.086578 39 H 4.829518 2.460576 3.153663 3.282907 1.088878 40 H 7.230081 7.534541 9.301883 7.725383 7.585784 41 H 6.907423 7.176543 8.998753 7.455258 6.804557 42 H 7.680161 7.150665 9.006999 7.000495 7.111407 16 17 18 19 20 16 C 0.000000 17 H 4.538881 0.000000 18 H 2.600230 2.411123 0.000000 19 H 2.610520 4.836854 4.114128 0.000000 20 H 4.548071 4.269516 4.836061 2.416352 0.000000 21 H 6.184733 3.322065 5.142032 4.951460 2.994222 22 H 7.902493 6.709726 7.970264 5.589724 3.389993 23 H 6.330962 5.890008 6.720103 3.960359 2.025332 24 H 6.768702 5.731114 6.847338 4.514054 2.296281 25 H 9.257284 6.815410 8.649971 7.335976 4.961650 26 H 8.926266 5.983466 8.009797 7.238336 4.849387 27 H 9.172555 6.003949 8.103033 7.661163 5.365943 28 H 7.652768 6.058915 7.352904 5.963965 4.193289 29 H 7.369969 4.938772 6.511344 6.186524 4.491775 30 H 6.010507 4.672713 5.691768 4.635639 3.253565 31 H 9.284337 4.918092 7.319339 8.706450 6.870250 32 H 9.097090 5.165488 7.483793 8.153435 6.125851 33 H 9.078933 5.106718 7.468942 8.065733 5.967989 34 H 7.892049 3.424352 5.608507 7.926244 6.648464 35 H 7.387784 3.347295 5.457969 7.071132 5.662679 36 H 6.265240 2.041843 4.016220 6.492811 5.577308 37 H 5.942842 2.305480 3.982155 6.094089 5.238404 38 H 7.134996 3.668292 5.515607 6.726676 5.375477 39 H 7.635996 3.529979 5.530584 7.651754 6.442586 40 H 1.077859 5.359513 3.603553 2.262943 4.536910 41 H 1.079616 4.859783 2.874688 3.154950 5.043455 42 H 1.078540 4.623432 2.426515 3.494378 5.286475 21 22 23 24 25 21 H 0.000000 22 H 4.088224 0.000000 23 H 3.944818 1.737195 0.000000 24 H 3.009041 1.743050 1.769015 0.000000 25 H 4.178608 2.480537 3.828967 3.520966 0.000000 26 H 3.073988 3.277093 4.372267 3.449198 1.747934 27 H 3.867076 3.870705 4.777981 4.469889 1.743782 28 H 4.852136 3.278314 3.165447 4.250464 3.254062 29 H 4.363276 4.385176 4.196578 4.906071 3.747785 30 H 4.263649 3.950654 3.104467 4.232748 4.368434 31 H 4.303594 6.933011 7.314600 6.729108 5.297632 32 H 4.029007 5.657352 6.160858 5.818724 3.840052 33 H 3.294605 5.565604 6.190094 5.357457 3.948361 34 H 4.119383 7.873478 7.783072 7.100185 6.962012 35 H 2.914990 6.874104 6.836810 5.867331 6.272274 36 H 3.501046 7.476331 7.054067 6.435871 7.130096 37 H 4.341476 6.941457 6.294035 6.515933 6.511399 38 H 4.393245 6.189950 5.864932 6.184871 5.332900 39 H 4.861726 7.504127 7.234043 7.253514 6.481895 40 H 6.528334 7.829256 6.209318 6.670525 9.432215 41 H 6.759796 8.285022 6.669183 7.329018 9.569862 42 H 6.536657 8.673737 7.176300 7.424083 9.927521 26 27 28 29 30 26 H 0.000000 27 H 1.754523 0.000000 28 H 4.346446 3.485226 0.000000 29 H 4.271659 3.106961 1.749705 0.000000 30 H 4.916409 4.277894 1.752360 1.755126 0.000000 31 H 4.185077 3.682684 6.220734 4.868356 6.089957 32 H 3.176251 2.123319 4.672747 3.458625 4.871095 33 H 2.565247 2.619327 5.581586 4.640856 5.676013 34 H 5.634713 5.637134 7.419272 6.025287 6.671376 35 H 4.769214 5.291728 7.129095 6.058076 6.434349 36 H 5.884434 6.097850 7.204854 5.970002 6.144478 37 H 6.024339 5.371561 5.241828 3.703922 4.015018 38 H 5.126108 4.069995 4.086706 2.362101 3.361070 39 H 5.869483 5.002462 5.769895 4.058346 4.996038 40 H 9.176825 9.540838 7.889021 7.833358 6.346859 41 H 9.370091 9.426933 7.631008 7.312860 5.939575 42 H 9.434148 9.743768 8.504848 8.086241 6.849695 31 32 33 34 35 31 H 0.000000 32 H 1.744986 0.000000 33 H 1.748169 1.758410 0.000000 34 H 2.667061 4.012188 3.491253 0.000000 35 H 3.284313 4.252328 3.163694 1.747917 0.000000 36 H 4.001080 4.884855 4.353924 1.744996 1.749327 37 H 4.254126 4.209219 4.923341 3.733320 4.409870 38 H 3.650400 3.010210 4.222886 4.298641 4.905361 39 H 3.031282 3.292809 4.201778 3.125834 4.274660 40 H 9.958504 9.677401 9.590102 8.664317 7.994590 41 H 9.559342 9.300802 9.477758 8.268461 7.954562 42 H 9.496057 9.501371 9.374802 7.830451 7.354072 36 37 38 39 40 36 H 0.000000 37 H 3.360417 0.000000 38 H 4.428341 1.749026 0.000000 39 H 3.626980 1.749274 1.746803 0.000000 40 H 7.031297 6.806433 7.867191 8.488792 0.000000 41 H 6.722764 5.885423 7.060297 7.623442 1.769794 42 H 6.139703 6.233237 7.594201 7.865272 1.758595 41 42 41 H 0.000000 42 H 1.773286 0.000000 Interatomic angles: C1-C2-N3=121.548 C2-N3-C4=119.1201 N3-C4-C5=121.5036 C2-C1-C6=121.4738 C1-C6-C7=123.1846 C6-C7-Si8=113.6173 C7-Si8-C9=112.4275 C7-Si8-C10=111.5117 C9-Si8-C10=103.8242 C7-Si8-C11=109.2247 C9-Si8-C11=108.7848 C10-Si8-C11=110.9652 C6-C7-Si12=113.8634 Si8-C7-Si12=114.332 C7-Si12-C13=114.0855 C7-Si12-C14=108.9898 C13-Si12-C14=104.2068 C7-Si12-C15=111.0483 C13-Si12-C15=106.9991 C14-Si12-C15=111.3375 C2-N3-C16=120.1913 C4-N3-C16=120.671 C2-C1-H17=117.2418 C6-C1-H17=121.2843 C1-C2-H18=121.5964 N3-C2-H18=116.8542 N3-C4-H19=116.9042 C5-C4-H19=121.5911 C4-C5-H20=117.5564 C6-C7-H21=104.984 Si8-C7-H21=103.69 Si12-C7-H21=104.8773 Si8-C9-H22=107.5414 Si8-C9-H23=113.9503 H22-C9-H23=106.0435 Si8-C9-H24=113.4788 H22-C9-H24=106.4548 H23-C9-H24=108.8277 Si8-C10-H25=107.5427 Si8-C10-H26=112.6934 H25-C10-H26=106.9111 Si8-C10-H27=114.3127 H25-C10-H27=106.9789 H26-C10-H27=108.0023 Si8-C11-H28=109.8699 Si8-C11-H29=112.3475 H28-C11-H29=107.1505 Si8-C11-H30=112.3129 H28-C11-H30=107.2607 H29-C11-H30=107.636 Si12-C13-H31=106.8706 Si12-C13-H32=113.502 H31-C13-H32=106.851 Si12-C13-H33=113.8407 H31-C13-H33=107.0226 H32-C13-H33=108.3217 Si12-C14-H34=108.6131 Si12-C14-H35=110.1114 H34-C14-H35=106.7701 Si12-C14-H36=116.8856 H34-C14-H36=106.8192 H35-C14-H36=107.161 Si12-C15-H37=115.2279 Si12-C15-H38=111.4239 H37-C15-H38=107.2677 Si12-C15-H39=108.5745 H37-C15-H39=107.1251 H38-C15-H39=106.8272 N3-C16-H40=108.8296 N3-C16-H41=109.035 H40-C16-H41=110.2312 N3-C16-H42=108.9286 H40-C16-H42=109.2784 H41-C16-H42=110.5041 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.636103 -1.183103 -0.067237 2 6 0 -2.990764 -1.170190 0.096352 3 7 0 -3.698879 -0.033525 0.001979 4 6 0 -3.058808 1.113899 -0.271950 5 6 0 -1.705325 1.152144 -0.443552 6 6 0 -0.917641 -0.004656 -0.328053 7 6 0 0.599250 0.018468 -0.576361 8 14 0 1.471984 1.660057 0.045605 9 6 0 0.765727 3.216745 -0.786046 10 6 0 3.295300 1.690440 -0.418223 11 6 0 1.248325 1.813404 1.907490 12 14 0 1.511921 -1.627998 -0.049987 13 6 0 3.384376 -1.551072 -0.206072 14 6 0 1.003711 -3.019107 -1.231059 15 6 0 1.125641 -2.073654 1.742247 16 6 0 -5.176280 -0.046368 0.233850 17 1 0 -1.145885 -2.121902 0.011339 18 1 0 -3.539136 -2.065458 0.298873 19 1 0 -3.658965 1.994533 -0.355468 20 1 0 -1.267020 2.088733 -0.684832 21 1 0 0.707588 0.064194 -1.668464 22 1 0 1.552106 3.968107 -0.796785 23 1 0 -0.068646 3.662810 -0.251068 24 1 0 0.474706 3.060225 -1.823033 25 1 0 3.641193 2.717791 -0.321933 26 1 0 3.470909 1.392880 -1.449270 27 1 0 3.926344 1.083985 0.216717 28 1 0 1.649661 2.764695 2.251104 29 1 0 1.768979 1.030653 2.451921 30 1 0 0.201372 1.779397 2.202004 31 1 0 3.748512 -2.575991 -0.150859 32 1 0 3.862953 -1.003903 0.597752 33 1 0 3.729434 -1.141718 -1.150157 34 1 0 1.597491 -3.902531 -1.003273 35 1 0 1.235047 -2.741317 -2.258434 36 1 0 -0.036569 -3.325847 -1.208930 37 1 0 0.074272 -2.226584 1.964670 38 1 0 1.493373 -1.315192 2.427930 39 1 0 1.643471 -2.999233 1.988846 40 1 0 -5.602858 0.847762 -0.190818 41 1 0 -5.365686 -0.082265 1.296115 42 1 0 -5.599624 -0.909667 -0.254763 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5548926 0.3059998 0.2271171 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1418.7328992450 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65553781 A.U. after 11 cycles Convg = 0.6591D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000312042 -0.003948264 -0.000128298 2 6 -0.000136558 0.000361905 -0.000047525 3 7 0.000955780 -0.000952683 -0.000049549 4 6 -0.000115917 0.000162165 0.000072638 5 6 -0.000163374 0.000174867 -0.000297861 6 6 0.000530403 0.006453240 0.000408231 7 6 0.000602427 -0.005430442 -0.000719486 8 14 0.000125348 -0.000126926 0.000476791 9 6 -0.000168365 0.000042460 0.000000959 10 6 -0.000028304 -0.000205611 -0.000012928 11 6 0.000065358 0.000004777 -0.000081854 12 14 -0.000228272 0.002500868 0.000109687 13 6 -0.000100753 0.000069778 0.000036941 14 6 -0.000034449 -0.000029548 -0.000077927 15 6 -0.000218147 0.000343987 0.000385030 16 6 -0.000635290 0.000644425 0.000000200 17 1 -0.000261360 -0.000117248 -0.000149403 18 1 -0.000061254 -0.000125148 0.000121816 19 1 -0.000048756 -0.000010377 -0.000096127 20 1 0.000146444 0.000052456 -0.000187775 21 1 -0.000224481 -0.000076790 0.000244044 22 1 -0.000000163 0.000038016 -0.000039523 23 1 0.000000025 0.000112074 0.000021225 24 1 -0.000001502 -0.000025938 0.000103958 25 1 0.000022773 -0.000004459 0.000008611 26 1 -0.000042556 0.000044579 -0.000012987 27 1 0.000002737 -0.000001129 0.000001115 28 1 0.000014151 0.000003540 -0.000005775 29 1 0.000009337 -0.000009461 -0.000012063 30 1 -0.000016753 0.000073117 0.000038969 31 1 -0.000019966 0.000015953 -0.000026250 32 1 -0.000094902 0.000052323 0.000018205 33 1 0.000144976 -0.000025555 -0.000020902 34 1 -0.000075394 0.000025103 -0.000004294 35 1 -0.000007024 -0.000026333 -0.000061081 36 1 0.000115192 0.000143045 -0.000010979 37 1 0.000115287 -0.000071888 0.000086602 38 1 0.000141906 0.000032591 -0.000116308 39 1 -0.000022185 0.000051221 0.000055194 40 1 0.000098466 -0.000285659 -0.000062477 41 1 0.000178100 0.000096168 0.000039182 42 1 -0.000250941 -0.000025199 -0.000008028 ------------------------------------------------------------------- Cartesian Forces: Max 0.006453240 RMS 0.000885801 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000516( 1) 3 N 2 -0.000168( 2) 1 -0.001658( 42) 4 C 3 0.000095( 3) 2 -0.001766( 43) 1 0.001413( 82) 0 5 C 4 0.000485( 4) 3 -0.000298( 44) 2 0.000489( 83) 0 6 C 1 0.000063( 5) 2 -0.001689( 45) 3 0.000834( 84) 0 7 C 6 -0.000476( 6) 1 -0.000362( 46) 2 0.000659( 85) 0 8 Si 7 -0.000179( 7) 6 -0.002210( 47) 1 -0.001124( 86) 0 9 C 8 -0.000064( 8) 7 -0.000944( 48) 6 -0.000135( 87) 0 10 C 8 -0.000006( 9) 7 0.000219( 49) 6 -0.000572( 88) 0 11 C 8 -0.000089( 10) 7 0.000213( 50) 6 -0.000098( 89) 0 12 Si 7 -0.000496( 11) 6 -0.001797( 51) 1 0.011441( 90) 0 13 C 12 -0.000016( 12) 7 0.000115( 52) 6 -0.000168( 91) 0 14 C 12 0.000058( 13) 7 -0.000085( 53) 6 0.000957( 92) 0 15 C 12 -0.000187( 14) 7 -0.000936( 54) 6 0.001055( 93) 0 16 C 3 -0.000031( 15) 2 -0.001575( 55) 1 -0.000998( 94) 0 17 H 1 0.000300( 16) 2 0.000028( 56) 3 -0.000214( 95) 0 18 H 2 0.000115( 17) 1 0.000146( 57) 6 0.000216( 96) 0 19 H 4 -0.000094( 18) 3 0.000107( 58) 2 0.000016( 97) 0 20 H 5 0.000215( 19) 4 0.000213( 59) 3 -0.000083( 98) 0 21 H 7 -0.000170( 20) 6 -0.000450( 60) 1 -0.000400( 99) 0 22 H 9 0.000021( 21) 8 -0.000013( 61) 7 0.000098( 100) 0 23 H 9 -0.000033( 22) 8 0.000133( 62) 7 -0.000165( 101) 0 24 H 9 -0.000010( 23) 8 0.000061( 63) 7 0.000193( 102) 0 25 H 10 0.000020( 24) 8 -0.000030( 64) 7 -0.000008( 103) 0 26 H 10 0.000051( 25) 8 -0.000008( 65) 7 -0.000069( 104) 0 27 H 10 -0.000002( 26) 8 -0.000001( 66) 7 -0.000005( 105) 0 28 H 11 0.000012( 27) 8 -0.000021( 67) 7 0.000004( 106) 0 29 H 11 0.000002( 28) 8 0.000011( 68) 7 0.000032( 107) 0 30 H 11 0.000029( 29) 8 -0.000159( 69) 7 0.000036( 108) 0 31 H 13 0.000028( 30) 12 0.000035( 70) 7 0.000030( 109) 0 32 H 13 -0.000087( 31) 12 0.000023( 71) 7 0.000124( 110) 0 33 H 13 0.000063( 32) 12 0.000007( 72) 7 0.000253( 111) 0 34 H 14 0.000062( 33) 12 0.000099( 73) 7 0.000026( 112) 0 35 H 14 -0.000006( 34) 12 -0.000054( 74) 7 0.000118( 113) 0 36 H 14 -0.000022( 35) 12 0.000102( 75) 7 0.000321( 114) 0 37 H 15 0.000071( 36) 12 0.000036( 76) 7 -0.000266( 115) 0 38 H 15 0.000088( 37) 12 -0.000333( 77) 7 -0.000051( 116) 0 39 H 15 -0.000013( 38) 12 -0.000032( 78) 7 -0.000148( 117) 0 40 H 16 -0.000022( 39) 3 -0.000104( 79) 2 -0.000585( 118) 0 41 H 16 -0.000112( 40) 3 0.000147( 80) 2 0.000304( 119) 0 42 H 16 0.000162( 41) 3 -0.000116( 81) 2 0.000357( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.011441493 RMS 0.001166999 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 19 out of a maximum of 130 on scan point 19 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 14 15 16 18 17 19 Trust test= 4.51D-01 RLast= 6.91D-02 DXMaxT set to 5.00D-02 Maximum step size ( 0.050) exceeded in linear search. -- Step size scaled by 0.530 Quartic linear search produced a step of 0.72668. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57865 -0.00052 -0.00026 0.00000 -0.00026 2.57839 r2 2.53698 -0.00017 0.00033 0.00000 0.00033 2.53731 r3 2.53626 0.00009 -0.00030 0.00000 -0.00030 2.53596 r4 2.57920 0.00048 0.00021 0.00000 0.00021 2.57941 r5 2.65434 0.00006 0.00033 0.00000 0.00033 2.65467 r6 2.90499 -0.00048 -0.00021 0.00000 -0.00021 2.90477 r7 3.70469 -0.00018 -0.00023 0.00000 -0.00023 3.70446 r8 3.59233 -0.00006 -0.00023 0.00000 -0.00023 3.59209 r9 3.55577 -0.00001 -0.00058 0.00000 -0.00058 3.55519 r10 3.55558 -0.00009 0.00014 0.00000 0.00014 3.55571 r11 3.69387 -0.00050 -0.00045 0.00000 -0.00045 3.69341 r12 3.55367 -0.00002 -0.00003 0.00000 -0.00003 3.55364 r13 3.57972 0.00006 -0.00018 0.00000 -0.00018 3.57953 r14 3.56549 -0.00019 -0.00017 0.00000 -0.00017 3.56532 r15 2.82616 -0.00003 0.00000 0.00000 0.00000 2.82616 r16 2.00688 0.00030 0.00008 0.00000 0.00008 2.00696 r17 2.02053 0.00012 0.00008 0.00000 0.00008 2.02061 r18 2.02005 -0.00009 -0.00008 0.00000 -0.00008 2.01997 r19 2.00661 0.00021 0.00009 0.00000 0.00009 2.00670 r20 2.07570 -0.00017 0.00003 0.00000 0.00003 2.07574 r21 2.05542 0.00002 0.00003 0.00000 0.00003 2.05545 r22 2.05394 -0.00003 -0.00004 0.00000 -0.00004 2.05390 r23 2.05671 -0.00001 0.00003 0.00000 0.00003 2.05674 r24 2.05656 0.00002 0.00014 0.00000 0.00014 2.05670 r25 2.05489 0.00005 0.00007 0.00000 0.00007 2.05496 r26 2.04331 0.00000 -0.00016 0.00000 -0.00016 2.04315 r27 2.05633 0.00001 -0.00001 0.00000 -0.00001 2.05632 r28 2.05293 0.00000 0.00009 0.00000 0.00009 2.05302 r29 2.05625 0.00003 -0.00004 0.00000 -0.00004 2.05621 r30 2.05807 0.00003 0.00000 0.00000 0.00000 2.05807 r31 2.04803 -0.00009 0.00007 0.00000 0.00007 2.04810 r32 2.05097 0.00006 0.00002 0.00000 0.00002 2.05099 r33 2.05702 0.00006 0.00006 0.00000 0.00006 2.05708 r34 2.05814 -0.00001 0.00002 0.00000 0.00002 2.05816 r35 2.04995 -0.00002 -0.00003 0.00000 -0.00003 2.04992 r36 2.05123 0.00007 0.00000 0.00000 0.00000 2.05123 r37 2.05334 0.00009 0.00004 0.00000 0.00004 2.05338 r38 2.05768 -0.00001 0.00002 0.00000 0.00002 2.05770 r39 2.03686 -0.00002 -0.00008 0.00000 -0.00008 2.03678 r40 2.04018 -0.00011 -0.00004 0.00000 -0.00004 2.04014 r41 2.03814 0.00016 0.00012 0.00000 0.00012 2.03826 a1 2.12141 -0.00166 0.00002 0.00000 0.00002 2.12144 a2 2.07904 -0.00177 0.00003 0.00000 0.00003 2.07906 a3 2.12064 -0.00030 -0.00005 0.00000 -0.00005 2.12059 a4 2.12012 -0.00169 -0.00010 0.00000 -0.00010 2.12002 a5 2.14998 -0.00036 0.00014 0.00000 0.00014 2.15011 a6 1.98300 -0.00221 -0.00151 0.00000 -0.00151 1.98149 a7 1.96223 -0.00094 -0.00086 0.00000 -0.00086 1.96137 a8 1.94625 0.00022 0.00206 0.00000 0.00206 1.94830 a9 1.90633 0.00021 -0.00084 0.00000 -0.00084 1.90549 a10 1.98729 -0.00180 0.00029 0.00000 0.00029 1.98758 a11 1.99117 0.00011 0.00004 0.00000 0.00004 1.99121 a12 1.90223 -0.00009 -0.00051 0.00000 -0.00051 1.90173 a13 1.93816 -0.00094 0.00001 0.00000 0.00001 1.93816 a14 2.09773 -0.00157 -0.00129 0.00000 -0.00129 2.09644 a15 2.04626 0.00003 0.00014 0.00000 0.00014 2.04640 a16 2.12226 0.00015 0.00020 0.00000 0.00020 2.12246 a17 2.04036 0.00011 0.00020 0.00000 0.00020 2.04057 a18 2.05175 0.00021 0.00002 0.00000 0.00002 2.05176 a19 1.83232 -0.00045 -0.00049 0.00000 -0.00049 1.83183 a20 1.87695 -0.00001 0.00033 0.00000 0.00033 1.87729 a21 1.98881 0.00013 -0.00002 0.00000 -0.00002 1.98879 a22 1.98058 0.00006 -0.00033 0.00000 -0.00033 1.98025 a23 1.87697 -0.00003 -0.00088 0.00000 -0.00088 1.87609 a24 1.96687 -0.00001 -0.00036 0.00000 -0.00036 1.96651 a25 1.99513 0.00000 0.00091 0.00000 0.00091 1.99605 a26 1.91759 -0.00002 0.00017 0.00000 0.00017 1.91777 a27 1.96083 0.00001 -0.00047 0.00000 -0.00047 1.96036 a28 1.96023 -0.00016 0.00040 0.00000 0.00040 1.96063 a29 1.86524 0.00004 0.00023 0.00000 0.00023 1.86547 a30 1.98098 0.00002 -0.00022 0.00000 -0.00022 1.98076 a31 1.98689 0.00001 -0.00008 0.00000 -0.00008 1.98682 a32 1.89566 0.00010 0.00001 0.00000 0.00001 1.89567 a33 1.92181 -0.00005 -0.00056 0.00000 -0.00056 1.92124 a34 2.04004 0.00010 0.00046 0.00000 0.00046 2.04050 a35 2.01111 0.00004 -0.00013 0.00000 -0.00013 2.01098 a36 1.94471 -0.00033 -0.00028 0.00000 -0.00028 1.94443 a37 1.89498 -0.00003 0.00036 0.00000 0.00036 1.89534 a38 1.89944 -0.00010 -0.00006 0.00000 -0.00006 1.89937 a39 1.90302 0.00015 -0.00005 0.00000 -0.00005 1.90297 a40 1.90116 -0.00012 0.00012 0.00000 0.00012 1.90129 d1 0.01086 0.00141 -0.00010 0.00000 -0.00010 0.01076 d2 -0.01109 0.00049 0.00006 0.00000 0.00006 -0.01103 d3 0.01199 0.00083 -0.00007 0.00000 -0.00007 0.01192 d4 3.18712 0.00066 0.00040 0.00000 0.00040 3.18751 d6 5.25379 -0.00013 -0.00199 0.00000 -0.00199 5.25181 d7 3.22681 -0.00057 -0.00285 0.00000 -0.00285 3.22396 d8 1.07992 -0.00010 -0.00251 0.00000 -0.00251 1.07741 d10 3.23254 -0.00017 -0.00036 0.00000 -0.00036 3.23218 d11 1.20822 0.00096 0.00045 0.00000 0.00045 1.20867 d12 5.34452 0.00106 0.00032 0.00000 0.00032 5.34485 d13 3.17890 -0.00100 -0.00181 0.00000 -0.00181 3.17709 d14 3.15295 -0.00021 -0.00057 0.00000 -0.00057 3.15238 d15 3.14598 0.00022 0.00021 0.00000 0.00021 3.14619 d16 3.12394 0.00002 0.00003 0.00000 0.00003 3.12397 d17 3.11253 -0.00008 0.00019 0.00000 0.00019 3.11272 d18 8.01358 -0.00040 -0.00270 0.00000 -0.00270 8.01088 d19 3.62062 0.00010 -0.00349 0.00000 -0.00349 3.61713 d20 1.57457 -0.00016 -0.00390 0.00000 -0.00390 1.57068 d21 5.67075 0.00019 -0.00337 0.00000 -0.00337 5.66738 d22 2.84953 -0.00001 0.01757 0.00000 0.01757 2.86710 d23 0.79750 -0.00007 0.01833 0.00000 0.01833 0.81583 d24 4.91971 0.00000 0.01748 0.00000 0.01748 4.93719 d25 3.23081 0.00000 0.00334 0.00000 0.00334 3.23415 d26 1.15069 0.00003 0.00355 0.00000 0.00355 1.15425 d27 5.31296 0.00004 0.00369 0.00000 0.00369 5.31665 d28 3.40281 0.00003 0.00369 0.00000 0.00369 3.40649 d29 1.35154 0.00012 0.00361 0.00000 0.00361 1.35515 d30 5.46116 0.00025 0.00379 0.00000 0.00379 5.46495 d31 3.03237 0.00003 0.00639 0.00000 0.00639 3.03876 d32 0.99756 0.00012 0.00681 0.00000 0.00681 1.00436 d33 5.14194 0.00032 0.00703 0.00000 0.00703 5.14897 d34 1.03438 -0.00027 -0.00306 0.00000 -0.00306 1.03132 d35 -1.10373 -0.00005 -0.00266 0.00000 -0.00266 -1.10638 d36 3.13076 -0.00015 -0.00273 0.00000 -0.00273 3.12803 d37 -2.82128 -0.00059 -0.02082 0.00000 -0.02082 -2.84210 d38 1.36272 0.00030 -0.01987 0.00000 -0.01987 1.34285 d39 -0.74331 0.00036 -0.02031 0.00000 -0.02031 -0.76362 d5 9.97896 -0.00112 -0.00280 0.00000 -0.00280 9.97616 d9 6.02139 0.01144 0.00000 0.00000 0.00000 6.02139 Item Value Threshold Converged? Maximum Force 0.002210 0.002500 YES RMS Force 0.000523 0.001667 YES Maximum Displacement 0.020816 0.010000 NO RMS Displacement 0.004583 0.006667 YES Predicted change in Energy=-1.456393D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.364427( 1) 3 3 N 2 1.342687( 2) 1 121.549( 42) 4 4 C 3 1.341971( 3) 2 119.122( 43) 1 0.616( 82) 0 5 5 C 4 1.364965( 4) 3 121.501( 44) 2 -0.632( 83) 0 6 6 C 1 1.404793( 5) 2 121.468( 45) 3 0.683( 84) 0 7 7 C 6 1.537140( 6) 1 123.192( 46) 2 182.631( 85) 0 8 8 Si 7 1.960318( 7) 6 113.531( 47) 1 571.592( 86) 0 9 9 C 8 1.900854( 8) 7 112.378( 48) 6 300.906( 87) 0 10 10 C 8 1.881325( 9) 7 111.630( 49) 6 184.719( 88) 0 11 11 C 8 1.881603( 10) 7 109.176( 50) 6 61.731( 89) 0 12 12 Si 7 1.954470( 11) 6 113.880( 51) 1 345.000( 90) 0 13 13 C 12 1.880507( 12) 7 114.088( 52) 6 185.190( 91) 0 14 14 C 12 1.894208( 13) 7 108.961( 53) 6 69.252( 92) 0 15 15 C 12 1.886687( 14) 7 111.049( 54) 6 306.237( 93) 0 16 16 C 3 1.495539( 15) 2 120.117( 55) 1 182.034( 94) 0 17 17 H 1 1.062038( 16) 2 117.250( 56) 3 180.618( 95) 0 18 18 H 2 1.069262( 17) 1 121.608( 57) 6 180.263( 96) 0 19 19 H 4 1.068921( 18) 3 116.916( 58) 2 178.990( 97) 0 20 20 H 5 1.061899( 19) 4 117.557( 59) 3 178.346( 98) 0 21 21 H 7 1.098432( 20) 6 104.956( 60) 1 458.990( 99) 0 22 22 H 9 1.087696( 21) 8 107.561( 61) 7 207.246(100) 0 23 23 H 9 1.086877( 22) 8 113.949( 62) 7 89.993(101) 0 24 24 H 9 1.088378( 23) 8 113.460( 63) 7 324.717(102) 0 25 25 H 10 1.088359( 24) 8 107.492( 64) 7 164.273(103) 0 26 26 H 10 1.087437( 25) 8 112.673( 65) 7 46.744(104) 0 27 27 H 10 1.081188( 26) 8 114.365( 66) 7 282.880(105) 0 28 28 H 11 1.088156( 27) 8 109.880( 67) 7 185.303(106) 0 29 29 H 11 1.086410( 28) 8 112.320( 68) 7 66.134(107) 0 30 30 H 11 1.088101( 29) 8 112.336( 69) 7 304.621(108) 0 31 31 H 13 1.089083( 30) 12 106.884( 70) 7 195.178(109) 0 32 32 H 13 1.083809( 31) 12 113.489( 71) 7 77.645(110) 0 33 33 H 13 1.085338( 32) 12 113.836( 72) 7 313.119(111) 0 34 34 H 14 1.088560( 33) 12 108.614( 73) 7 174.108(112) 0 35 35 H 14 1.089131( 34) 12 110.079( 74) 7 57.546(113) 0 36 36 H 14 1.084769( 35) 12 116.912( 75) 7 295.014(114) 0 37 37 H 15 1.085465( 36) 12 115.220( 76) 7 59.090(115) 0 38 38 H 15 1.086601( 37) 12 111.408( 77) 7 -63.391(116) 0 39 39 H 15 1.088886( 38) 12 108.595( 78) 7 179.223(117) 0 40 40 H 16 1.077819( 39) 3 108.826( 79) 2 -162.840(118) 0 41 41 H 16 1.079594( 40) 3 109.032( 80) 2 76.940(119) 0 42 42 H 16 1.078602( 41) 3 108.936( 81) 2 -43.752(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.364427 3 7 0 1.144224 0.000000 2.066965 4 6 0 2.314147 0.012612 1.409692 5 6 0 2.365948 0.012569 0.045710 6 6 0 1.198104 -0.014276 -0.733340 7 6 0 1.245761 0.044209 -2.268628 8 14 0 2.765481 -0.922933 -3.041890 9 6 0 4.436009 -0.257858 -2.425240 10 6 0 2.853321 -0.698694 -4.907737 11 6 0 2.633440 -2.744639 -2.589802 12 14 0 -0.470620 -0.323654 -3.128087 13 6 0 -0.387171 -0.405786 -5.004946 14 6 0 -1.654437 1.113156 -2.778550 15 6 0 -1.187696 -1.964741 -2.534603 16 6 0 1.107271 -0.045909 3.561342 17 1 0 -0.944114 0.010184 -0.486282 18 1 0 -0.910619 0.006668 1.924829 19 1 0 3.202705 0.028963 2.003652 20 1 0 3.324590 0.050120 -0.409510 21 1 0 1.457780 1.095560 -2.505821 22 1 0 5.175077 -0.460641 -3.197082 23 1 0 4.800018 -0.745952 -1.524926 24 1 0 4.442161 0.819044 -2.267722 25 1 0 3.845700 -1.010072 -5.228288 26 1 0 2.733807 0.338637 -5.211349 27 1 0 2.141194 -1.293723 -5.462518 28 1 0 3.518777 -3.276160 -2.932946 29 1 0 1.773843 -3.222934 -3.050904 30 1 0 2.559957 -2.899771 -1.515327 31 1 0 -1.411008 -0.339538 -5.370282 32 1 0 0.020187 -1.337927 -5.378866 33 1 0 0.164630 0.412927 -5.455704 34 1 0 -2.570656 0.953982 -3.344385 35 1 0 -1.223534 2.047814 -3.134841 36 1 0 -1.946284 1.268658 -1.745415 37 1 0 -1.361361 -2.033911 -1.465356 38 1 0 -0.550275 -2.799719 -2.812466 39 1 0 -2.146379 -2.122791 -3.026151 40 1 0 2.067369 0.261569 3.942608 41 1 0 0.886514 -1.054375 3.877234 42 1 0 0.348919 0.635307 3.913803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364427 0.000000 3 N 2.362539 1.342687 0.000000 4 C 2.709736 2.314624 1.341971 0.000000 5 C 2.366423 2.708668 2.361830 1.364965 0.000000 6 C 1.404793 2.415840 2.800860 2.416374 1.404101 7 C 2.588542 3.840959 4.337007 3.830468 2.571377 8 Si 4.213406 5.283496 5.438812 4.571163 3.250856 9 C 5.062258 5.840055 5.575145 4.391145 3.234791 10 C 5.719747 6.926014 7.214961 6.380170 5.027928 11 C 4.601644 5.486710 5.606807 4.868299 3.823567 12 Si 3.179806 4.528677 5.449866 5.334739 4.269912 13 C 5.036273 6.394019 7.247189 6.972786 5.767478 14 C 3.420032 4.597884 5.705317 5.873860 5.035001 15 C 3.419801 4.524739 5.520189 5.632965 4.816238 16 C 3.729788 2.460608 1.495539 2.467706 3.734617 17 H 1.062038 2.077638 3.298535 3.769747 3.352541 18 H 2.129375 1.069262 2.059764 3.265657 3.777170 19 H 3.777933 3.266002 2.059658 1.068921 2.129312 20 H 3.350091 3.768589 3.299915 2.081321 1.061899 21 H 3.099115 4.278340 4.712636 4.151793 2.916839 22 H 6.100405 6.913825 6.646063 5.443460 4.316345 23 H 5.091367 5.651989 5.179088 3.920071 2.994486 24 H 5.054324 5.796218 5.507879 4.324598 3.211391 25 H 6.568459 7.698932 7.844676 6.888709 5.572299 26 H 5.894619 7.129461 7.457567 6.642333 5.279991 27 H 6.008122 7.270874 7.704595 6.997406 5.665464 28 H 5.631802 6.448445 6.432017 5.579038 4.584446 29 H 4.779313 5.747084 6.080814 5.536930 4.517530 30 H 4.154307 4.822347 4.821388 4.134989 3.310014 31 H 5.562927 6.889306 7.871286 7.743955 6.612287 32 H 5.542802 6.874770 7.648131 7.291826 6.062380 33 H 5.473784 6.834603 7.597411 7.205160 5.938993 34 H 4.324727 5.448969 6.632731 6.881041 6.062100 35 H 3.939265 5.092543 6.071129 6.108192 5.209847 36 H 2.905854 3.881834 5.069021 5.448268 4.835415 37 H 2.852607 3.741360 4.784563 5.095441 4.512675 38 H 4.006394 5.058425 5.875253 5.825868 4.958073 39 H 4.274433 5.328261 6.424496 6.643263 5.861500 40 H 4.459438 3.315033 2.106810 2.557057 3.916244 41 H 4.114676 2.865626 2.110733 3.043905 4.243544 42 H 3.980353 2.650410 2.108775 3.243523 4.406626 6 7 8 9 10 6 C 0.000000 7 C 1.537140 0.000000 8 Si 2.934575 1.960318 0.000000 9 C 3.661405 3.208342 1.900854 0.000000 10 C 4.542440 3.178215 1.881325 2.976917 0.000000 11 C 3.600211 3.131529 1.881603 3.075779 3.099526 12 Si 2.935160 1.954470 3.292251 4.957150 3.788983 13 C 4.573072 3.218135 3.749699 5.471730 3.255155 14 C 3.686594 3.132701 4.873468 6.252843 5.304350 15 C 3.569440 3.166754 4.119504 5.878050 4.854324 16 C 4.295760 5.832312 6.864511 6.853071 8.671801 17 H 2.156556 2.823733 4.600320 5.725132 5.871311 18 H 3.393083 4.715556 6.248693 6.897790 7.832544 19 H 3.392849 4.699175 5.153132 4.606342 6.958366 20 H 2.151966 2.788886 2.861618 2.322341 4.584415 21 H 2.107334 1.098432 2.464096 3.272321 3.306976 22 H 4.699530 4.068959 2.458444 1.087696 2.893710 23 H 3.759753 3.716207 2.543981 1.086877 3.903239 24 H 3.684109 3.288973 2.538715 1.088378 3.434766 25 H 5.310926 4.078085 2.440247 2.961651 1.088359 26 H 4.747157 3.310676 2.509804 3.318992 1.087437 27 H 4.989141 3.576702 2.527184 3.945156 1.081188 28 H 4.567678 4.078329 2.473257 3.195188 3.314508 29 H 3.999757 3.400742 2.504682 4.033641 3.314346 30 H 3.285152 3.310829 2.506097 3.365593 4.054534 31 H 5.330524 4.101943 4.817139 6.547332 4.304352 32 H 4.971966 3.617445 3.629093 5.421250 2.942317 33 H 4.852967 3.385594 3.791497 5.279995 2.960580 34 H 4.686003 4.068166 5.664687 7.169850 5.881746 35 H 3.985443 3.295782 4.974558 6.152243 5.225631 36 H 3.543641 3.458638 5.355806 6.597430 6.075110 37 H 3.341502 3.429419 4.555279 6.138831 5.603244 38 H 3.890795 3.407261 3.816962 5.610172 4.515410 39 H 4.570381 4.095893 5.056311 6.867817 5.528600 40 H 4.764053 6.269110 7.118540 6.813937 8.936914 41 H 4.736696 6.253604 7.170918 7.276986 9.009470 42 H 4.768544 6.275044 7.526589 7.595097 9.266669 11 12 13 14 15 11 C 0.000000 12 Si 3.973173 0.000000 13 C 4.519650 1.880507 0.000000 14 C 5.770970 1.894208 2.978252 0.000000 15 C 3.900303 1.886687 3.028823 3.122628 0.000000 16 C 6.888317 6.878615 8.703112 7.011755 6.790386 17 H 4.981239 2.704585 4.571820 2.641136 2.855745 18 H 6.364899 5.082782 6.961745 4.888697 4.883622 19 H 5.395994 6.320791 7.886486 6.901939 6.621649 20 H 3.611376 4.683373 5.924782 5.615435 5.379257 21 H 4.017009 2.473885 3.450146 3.124193 4.045344 22 H 3.470641 5.647780 5.848930 7.020988 6.571611 23 H 3.134130 5.525222 6.255652 6.832851 6.193352 24 H 4.009369 5.116777 5.684633 6.125027 6.286173 25 H 3.382293 4.848983 4.281616 6.384420 5.788126 26 H 4.048354 3.879042 3.215163 5.076916 5.277187 27 H 3.255757 3.634855 2.718535 5.234842 4.483799 28 H 1.088156 4.966957 5.271495 6.786168 4.901978 29 H 1.086410 3.667342 4.052725 5.534344 3.258885 30 H 1.088101 4.292059 5.204129 5.954866 3.994760 31 H 5.465632 2.431465 1.089083 2.981049 3.276008 32 H 4.072690 2.517071 1.083809 3.946367 3.153047 33 H 4.927336 2.522676 1.085338 3.311567 4.001864 34 H 6.428982 2.467649 3.061706 1.088560 3.329755 35 H 6.175834 2.488130 3.196397 1.089131 4.057360 36 H 6.147635 2.573873 3.982353 1.084769 3.413670 37 H 4.210458 2.546188 4.016034 3.422631 1.085465 38 H 3.191967 2.497370 3.250305 4.065823 1.086601 39 H 4.839811 2.460783 3.155716 3.282479 1.088886 40 H 7.213189 7.535157 9.302088 7.729877 7.583282 41 H 6.908784 7.172885 8.996447 7.446750 6.800203 42 H 7.677236 7.153982 9.009427 7.002097 7.120630 16 17 18 19 20 16 C 0.000000 17 H 4.538126 0.000000 18 H 2.598619 2.411346 0.000000 19 H 2.612058 4.836965 4.114139 0.000000 20 H 4.548999 4.269581 4.836116 2.416331 0.000000 21 H 6.183549 3.320493 5.140589 4.951540 2.995404 22 H 7.899073 6.709293 7.967938 5.583691 3.384632 23 H 6.324284 5.886050 6.714061 3.950034 2.013646 24 H 6.771088 5.730597 6.847605 4.517203 2.300687 25 H 9.256685 6.816881 8.650053 7.334439 4.961470 26 H 8.930488 5.996770 8.019793 7.236851 4.846641 27 H 9.168211 5.998518 8.097992 7.656370 5.360898 28 H 7.643668 6.058352 7.348094 5.949264 4.179662 29 H 7.366112 4.941420 6.511112 6.177784 4.482706 30 H 6.002282 4.669613 5.685680 4.623183 3.241813 31 H 9.284496 4.918714 7.320443 8.706150 6.869278 32 H 9.098263 5.165719 7.484537 8.154654 6.127010 33 H 9.077787 5.107511 7.469503 8.063456 5.964985 34 H 7.887712 3.421278 5.605153 7.923942 6.647133 35 H 7.392916 3.353338 5.464838 7.076120 5.666008 36 H 6.262106 2.042919 4.016954 6.488793 5.572396 37 H 5.942558 2.304562 3.982523 6.092632 5.236042 38 H 7.138373 3.669032 5.517936 6.729138 5.376835 39 H 7.635100 3.527883 5.529368 7.651253 6.442038 40 H 1.077819 5.361649 3.606219 2.258903 4.535002 41 H 1.079594 4.850232 2.857863 3.169963 5.053741 42 H 1.078602 4.628548 2.436727 3.487179 5.280918 21 22 23 24 25 21 H 0.000000 22 H 4.088753 0.000000 23 H 3.940036 1.737290 0.000000 24 H 3.006607 1.743121 1.768904 0.000000 25 H 4.188995 2.488959 3.833454 3.530776 0.000000 26 H 3.085622 3.264340 4.362943 3.437180 1.748030 27 H 3.862355 3.876941 4.782680 4.468216 1.743750 28 H 4.852019 3.277231 3.166394 4.250395 3.242010 29 H 4.364219 4.384064 4.197830 4.906208 3.732339 30 H 4.261284 3.951772 3.107555 4.235371 4.360067 31 H 4.300533 6.936424 7.316337 6.725160 5.301204 32 H 4.030251 5.665925 6.168474 5.821133 3.842488 33 H 3.292421 5.564987 6.187151 5.350274 3.953090 34 H 4.117223 7.875229 7.779913 7.096268 6.969665 35 H 2.914086 6.873023 6.832287 5.861900 6.279357 36 H 3.492253 7.470716 7.044137 6.425511 7.132327 37 H 4.338631 6.942556 6.294838 6.516442 6.505490 38 H 4.393121 6.196682 5.873785 6.190041 5.325751 39 H 4.859886 7.509705 7.238908 7.255237 6.480167 40 H 6.530649 7.820141 6.194869 6.672227 9.427877 41 H 6.759582 8.293988 6.677872 7.342534 9.574407 42 H 6.530924 8.663578 7.162397 7.416174 9.925350 26 27 28 29 30 26 H 0.000000 27 H 1.754673 0.000000 28 H 4.344428 3.496644 0.000000 29 H 4.274792 3.110094 1.749726 0.000000 30 H 4.917122 4.281947 1.752327 1.755108 0.000000 31 H 4.202937 3.679282 6.234351 4.882291 6.097871 32 H 3.194161 2.123116 4.688220 3.471019 4.880238 33 H 2.581841 2.611419 5.587842 4.646732 5.677863 34 H 5.656990 5.633844 7.425940 6.033857 6.672335 35 H 4.784739 5.282552 7.132670 6.064001 6.435544 36 H 5.897533 6.090166 7.206420 5.976458 6.142878 37 H 6.035881 5.365918 5.245260 3.709076 4.016086 38 H 5.137033 4.066300 4.098621 2.374339 3.371368 39 H 5.886420 5.000651 5.782123 4.071740 5.003587 40 H 9.178508 9.533141 7.867360 7.819023 6.326591 41 H 9.378449 9.426689 7.631755 7.313623 5.940169 42 H 9.436318 9.739034 8.498561 8.088483 6.845503 31 32 33 34 35 31 H 0.000000 32 H 1.745042 0.000000 33 H 1.748181 1.758482 0.000000 34 H 2.668752 4.013032 3.497456 0.000000 35 H 3.275942 4.248027 3.160104 1.747889 0.000000 36 H 4.001559 4.885003 4.353673 1.745155 1.749273 37 H 4.256972 4.208162 4.923265 3.731038 4.412104 38 H 3.651818 3.008101 4.221242 4.295946 4.904670 39 H 3.035739 3.293218 4.203969 3.122149 4.272869 40 H 9.959435 9.676735 9.590181 8.665504 8.006934 41 H 9.555425 9.300877 9.475115 8.254532 7.952677 42 H 9.499573 9.505546 9.373957 7.829863 7.358747 36 37 38 39 40 36 H 0.000000 37 H 3.365640 0.000000 38 H 4.431606 1.749008 0.000000 39 H 3.630737 1.749353 1.746838 0.000000 40 H 7.034006 6.802315 7.864767 8.485543 0.000000 41 H 6.710843 5.878410 7.061351 7.615555 1.769293 42 H 6.139694 6.243808 7.605961 7.873791 1.758857 41 42 41 H 0.000000 42 H 1.773519 0.000000 Interatomic angles: C1-C2-N3=121.5493 C2-N3-C4=119.1216 N3-C4-C5=121.501 C2-C1-C6=121.4683 C1-C6-C7=123.1925 C6-C7-Si8=113.531 C7-Si8-C9=112.3785 C7-Si8-C10=111.6295 C9-Si8-C10=103.8276 C7-Si8-C11=109.1763 C9-Si8-C11=108.8125 C10-Si8-C11=110.9139 C6-C7-Si12=113.88 Si8-C7-Si12=114.487 C7-Si12-C13=114.0879 C7-Si12-C14=108.9609 C13-Si12-C14=104.1838 C7-Si12-C15=111.0487 C13-Si12-C15=107.0274 C14-Si12-C15=111.3589 C2-N3-C16=120.1172 C4-N3-C16=120.7458 C2-C1-H17=117.2501 C6-C1-H17=121.2815 C1-C2-H18=121.6078 N3-C2-H18=116.8416 N3-C4-H19=116.916 C5-C4-H19=121.5819 C4-C5-H20=117.5572 C6-C7-H21=104.9561 Si8-C7-H21=103.733 Si12-C7-H21=104.7557 Si8-C9-H22=107.5606 Si8-C9-H23=113.9493 H22-C9-H23=106.0524 Si8-C9-H24=113.4601 H22-C9-H24=106.4589 H23-C9-H24=108.8182 Si8-C10-H25=107.4922 Si8-C10-H26=112.673 H25-C10-H26=106.9116 Si8-C10-H27=114.3651 H25-C10-H27=106.9769 H26-C10-H27=108.0193 Si8-C11-H28=109.8799 Si8-C11-H29=112.3205 H28-C11-H29=107.1494 Si8-C11-H30=112.3356 H28-C11-H30=107.2596 H29-C11-H30=107.6325 Si12-C13-H31=106.8836 Si12-C13-H32=113.4894 H31-C13-H32=106.8534 Si12-C13-H33=113.8363 H31-C13-H33=107.0227 H32-C13-H33=108.3246 Si12-C14-H34=108.6138 Si12-C14-H35=110.0792 H34-C14-H35=106.7647 Si12-C14-H36=116.9121 H34-C14-H36=106.8325 H35-C14-H36=107.1567 Si12-C15-H37=115.2204 Si12-C15-H38=111.4078 H37-C15-H38=107.2645 Si12-C15-H39=108.595 H37-C15-H39=107.1316 H38-C15-H39=106.8281 N3-C16-H40=108.826 N3-C16-H41=109.0324 H40-C16-H41=110.1895 N3-C16-H42=108.9356 H40-C16-H42=109.3009 H41-C16-H42=110.5228 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.634997 -1.184297 -0.066590 2 6 0 -2.989594 -1.171229 0.096381 3 7 0 -3.697567 -0.034237 0.002409 4 6 0 -3.057270 1.113157 -0.270345 5 6 0 -1.703585 1.151269 -0.441272 6 6 0 -0.916227 -0.005615 -0.326443 7 6 0 0.600575 0.017665 -0.574580 8 14 0 1.469871 1.661769 0.045172 9 6 0 0.762878 3.214443 -0.793048 10 6 0 3.294678 1.695811 -0.411232 11 6 0 1.239898 1.818832 1.906052 12 14 0 1.513537 -1.628826 -0.049678 13 6 0 3.385920 -1.551604 -0.206290 14 6 0 1.005718 -3.018188 -1.232817 15 6 0 1.126976 -2.076380 1.741928 16 6 0 -5.175354 -0.049290 0.231664 17 1 0 -1.144774 -2.123132 0.012116 18 1 0 -3.538400 -2.066406 0.298346 19 1 0 -3.657056 1.994021 -0.353572 20 1 0 -1.264926 2.088018 -0.681501 21 1 0 0.708504 0.061404 -1.666822 22 1 0 1.546607 3.968621 -0.801288 23 1 0 -0.075973 3.658502 -0.263480 24 1 0 0.477778 3.054636 -1.831193 25 1 0 3.641017 2.721412 -0.298463 26 1 0 3.473265 1.413606 -1.446117 27 1 0 3.923085 1.079550 0.216695 28 1 0 1.635951 2.772700 2.248635 29 1 0 1.762707 1.039653 2.453626 30 1 0 0.192373 1.780650 2.197935 31 1 0 3.750102 -2.576746 -0.155720 32 1 0 3.864776 -1.007907 0.599771 33 1 0 3.730553 -1.138113 -1.148739 34 1 0 1.594899 -3.903905 -1.001878 35 1 0 1.243821 -2.741237 -2.258883 36 1 0 -0.035874 -3.320750 -1.216530 37 1 0 0.075290 -2.226934 1.964468 38 1 0 1.496747 -1.319609 2.428418 39 1 0 1.642660 -3.003507 1.987239 40 1 0 -5.599415 0.854951 -0.173568 41 1 0 -5.366458 -0.107573 1.292610 42 1 0 -5.599704 -0.900901 -0.276338 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5544850 0.3061669 0.2271300 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1418.7279265344 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65555230 A.U. after 10 cycles Convg = 0.3710D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000302486 -0.003987811 -0.000199126 2 6 -0.000110313 0.000329344 -0.000036062 3 7 0.000787100 -0.000887739 -0.000054803 4 6 -0.000123580 0.000154364 0.000081134 5 6 -0.000120186 0.000174175 -0.000227710 6 6 0.000436666 0.006496643 0.000496819 7 6 0.000635428 -0.005259682 -0.000753206 8 14 -0.000017753 -0.000227924 0.000455828 9 6 -0.000103511 0.000035055 -0.000078509 10 6 -0.000044092 -0.000218411 -0.000011700 11 6 0.000067569 0.000014984 -0.000065701 12 14 -0.000199268 0.002415080 0.000103919 13 6 -0.000072279 0.000052791 0.000035531 14 6 -0.000062399 -0.000022945 -0.000079805 15 6 -0.000227721 0.000333178 0.000380563 16 6 -0.000528461 0.000597192 0.000003185 17 1 -0.000243858 -0.000092180 -0.000132795 18 1 -0.000051059 -0.000110928 0.000103175 19 1 -0.000037509 -0.000010691 -0.000072884 20 1 -0.000002587 0.000094524 -0.000052041 21 1 -0.000119881 -0.000062173 0.000240218 22 1 -0.000006375 0.000035499 -0.000055375 23 1 0.000121835 0.000077842 -0.000086264 24 1 -0.000023759 -0.000037840 0.000123857 25 1 0.000041050 0.000026586 0.000005673 26 1 -0.000084319 0.000053130 -0.000009839 27 1 0.000007814 -0.000011163 -0.000007982 28 1 0.000009959 -0.000001333 -0.000016963 29 1 -0.000019537 -0.000005091 -0.000008074 30 1 -0.000014790 0.000072493 0.000042291 31 1 -0.000012374 0.000012290 -0.000029743 32 1 -0.000085470 0.000049985 0.000012107 33 1 0.000165235 -0.000015121 -0.000026309 34 1 -0.000070214 0.000031470 0.000005259 35 1 -0.000008286 -0.000023597 -0.000054017 36 1 0.000117198 0.000140056 -0.000010888 37 1 0.000104481 -0.000082823 0.000080204 38 1 0.000179811 0.000013547 -0.000126483 39 1 -0.000010714 0.000046542 0.000058382 40 1 0.000095981 -0.000259252 -0.000055179 41 1 0.000157555 0.000085790 0.000038996 42 1 -0.000224900 -0.000025857 -0.000015683 ------------------------------------------------------------------- Cartesian Forces: Max 0.006496643 RMS 0.000876381 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000288( 1) 3 N 2 -0.000183( 2) 1 -0.000939( 42) 4 C 3 -0.000111( 3) 2 -0.001476( 43) 1 0.001671( 82) 0 5 C 4 0.000275( 4) 3 -0.000432( 44) 2 0.000579( 83) 0 6 C 1 0.000237( 5) 2 -0.000642( 45) 3 0.001095( 84) 0 7 C 6 -0.000212( 6) 1 -0.001140( 46) 2 0.000710( 85) 0 8 Si 7 -0.000073( 7) 6 -0.000543( 47) 1 -0.000375( 86) 0 9 C 8 -0.000003( 8) 7 -0.000065( 48) 6 -0.000534( 87) 0 10 C 8 0.000002( 9) 7 0.000043( 49) 6 -0.000640( 88) 0 11 C 8 -0.000093( 10) 7 0.000075( 50) 6 -0.000091( 89) 0 12 Si 7 -0.000549( 11) 6 -0.001335( 51) 1 0.010685( 90) 0 13 C 12 0.000004( 12) 7 -0.000130( 52) 6 -0.000093( 91) 0 14 C 12 0.000084( 13) 7 -0.000093( 53) 6 0.000891( 92) 0 15 C 12 -0.000164( 14) 7 -0.001011( 54) 6 0.000857( 93) 0 16 C 3 -0.000029( 15) 2 -0.001285( 55) 1 -0.000936( 94) 0 17 H 1 0.000277( 16) 2 0.000014( 56) 3 -0.000169( 95) 0 18 H 2 0.000097( 17) 1 0.000124( 57) 6 0.000192( 96) 0 19 H 4 -0.000072( 18) 3 0.000080( 58) 2 0.000017( 97) 0 20 H 5 0.000023( 19) 4 0.000093( 59) 3 -0.000168( 98) 0 21 H 7 -0.000135( 20) 6 -0.000454( 60) 1 -0.000201( 99) 0 22 H 9 0.000028( 21) 8 -0.000042( 61) 7 0.000110( 100) 0 23 H 9 -0.000066( 22) 8 0.000299( 62) 7 0.000101( 101) 0 24 H 9 -0.000020( 23) 8 0.000031( 63) 7 0.000244( 102) 0 25 H 10 0.000028( 24) 8 -0.000019( 64) 7 -0.000077( 103) 0 26 H 10 0.000063( 25) 8 -0.000027( 65) 7 -0.000146( 104) 0 27 H 10 0.000005( 26) 8 0.000011( 66) 7 -0.000026( 105) 0 28 H 11 0.000014( 27) 8 -0.000018( 67) 7 -0.000020( 106) 0 29 H 11 0.000021( 28) 8 -0.000008( 68) 7 -0.000006( 107) 0 30 H 11 0.000032( 29) 8 -0.000159( 69) 7 0.000031( 108) 0 31 H 13 0.000022( 30) 12 0.000048( 70) 7 0.000025( 109) 0 32 H 13 -0.000079( 31) 12 0.000030( 71) 7 0.000110( 110) 0 33 H 13 0.000084( 32) 12 0.000001( 72) 7 0.000273( 111) 0 34 H 14 0.000052( 33) 12 0.000113( 73) 7 0.000030( 112) 0 35 H 14 -0.000006( 34) 12 -0.000045( 74) 7 0.000106( 113) 0 36 H 14 -0.000022( 35) 12 0.000094( 75) 7 0.000321( 114) 0 37 H 15 0.000068( 36) 12 0.000065( 76) 7 -0.000253( 115) 0 38 H 15 0.000127( 37) 12 -0.000367( 77) 7 -0.000035( 116) 0 39 H 15 -0.000024( 38) 12 -0.000023( 78) 7 -0.000138( 117) 0 40 H 16 -0.000008( 39) 3 -0.000101( 79) 2 -0.000535( 118) 0 41 H 16 -0.000101( 40) 3 0.000141( 80) 2 0.000264( 119) 0 42 H 16 0.000137( 41) 3 -0.000116( 81) 2 0.000332( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.010685432 RMS 0.001058385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 20 out of a maximum of 130 on scan point 19 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 14 15 16 18 19 20 Eigenvalues --- -0.00472 0.00158 0.00354 0.00372 0.00687 Eigenvalues --- 0.00903 0.01589 0.02761 0.03652 0.04186 Eigenvalues --- 0.05027 0.06961 0.07700 0.07797 0.07863 Eigenvalues --- 0.08051 0.08245 0.08274 0.08323 0.08560 Eigenvalues --- 0.08888 0.09093 0.09419 0.09472 0.09916 Eigenvalues --- 0.10553 0.11657 0.13060 0.13744 0.15890 Eigenvalues --- 0.17154 0.17743 0.17862 0.18323 0.18750 Eigenvalues --- 0.18839 0.19549 0.19809 0.19975 0.20172 Eigenvalues --- 0.20651 0.20985 0.21804 0.22082 0.22826 Eigenvalues --- 0.23259 0.24462 0.26697 0.28418 0.29452 Eigenvalues --- 0.29991 0.30200 0.30296 0.30721 0.31216 Eigenvalues --- 0.31654 0.31743 0.31923 0.32381 0.32605 Eigenvalues --- 0.33118 0.33252 0.33364 0.33714 0.33922 Eigenvalues --- 0.34109 0.34224 0.34639 0.35114 0.35158 Eigenvalues --- 0.35591 0.36252 0.36406 0.37363 0.37619 Eigenvalues --- 0.38119 0.38355 0.38409 0.38420 0.38460 Eigenvalues --- 0.38490 0.38514 0.38542 0.38605 0.38623 Eigenvalues --- 0.38680 0.38833 0.39082 0.39289 0.39295 Eigenvalues --- 0.39516 0.39859 0.40188 0.40614 0.40801 Eigenvalues --- 0.41153 0.41227 0.41270 0.41315 0.41611 Eigenvalues --- 0.43073 0.43963 0.45907 0.47268 0.49119 Eigenvalues --- 0.51240 0.51784 0.53795 0.55844 0.56702 Eigenvalues --- 0.61591 0.68598 0.72365 0.77762 0.83603 Eigenvalues --- 1.08154 2.15219 3.49727 24.157441000.00000 RFO step: Lambda=-4.74085527D-03. Quartic linear search produced a step of 0.88623. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57839 -0.00029 -0.00023 -0.00014 -0.00037 2.57802 r2 2.53731 -0.00018 0.00029 -0.00004 0.00025 2.53756 r3 2.53596 -0.00011 -0.00026 -0.00012 -0.00038 2.53558 r4 2.57941 0.00027 0.00019 0.00004 0.00023 2.57964 r5 2.65467 0.00024 0.00029 0.00034 0.00063 2.65531 r6 2.90477 -0.00021 -0.00019 -0.00024 -0.00043 2.90435 r7 3.70446 -0.00007 -0.00020 -0.00066 -0.00086 3.70360 r8 3.59209 0.00000 -0.00021 0.00021 0.00000 3.59209 r9 3.55519 0.00000 -0.00051 0.00024 -0.00028 3.55491 r10 3.55571 -0.00009 0.00012 -0.00013 -0.00001 3.55571 r11 3.69341 -0.00055 -0.00040 -0.00009 -0.00049 3.69293 r12 3.55364 0.00000 -0.00003 -0.00007 -0.00010 3.55354 r13 3.57953 0.00008 -0.00016 -0.00059 -0.00076 3.57878 r14 3.56532 -0.00016 -0.00015 0.00002 -0.00013 3.56519 r15 2.82616 -0.00003 0.00000 0.00000 0.00000 2.82616 r16 2.00696 0.00028 0.00007 0.00026 0.00033 2.00730 r17 2.02061 0.00010 0.00007 -0.00001 0.00006 2.02067 r18 2.01997 -0.00007 -0.00007 0.00001 -0.00006 2.01990 r19 2.00670 0.00002 0.00008 -0.00036 -0.00028 2.00642 r20 2.07574 -0.00013 0.00003 0.00050 0.00053 2.07626 r21 2.05545 0.00003 0.00002 -0.00007 -0.00005 2.05540 r22 2.05390 -0.00007 -0.00004 0.00005 0.00001 2.05391 r23 2.05674 -0.00002 0.00002 0.00004 0.00007 2.05680 r24 2.05670 0.00003 0.00012 -0.00010 0.00002 2.05672 r25 2.05496 0.00006 0.00006 -0.00012 -0.00006 2.05490 r26 2.04315 0.00001 -0.00014 0.00040 0.00025 2.04340 r27 2.05632 0.00001 -0.00001 0.00002 0.00001 2.05633 r28 2.05302 0.00002 0.00008 0.00009 0.00017 2.05318 r29 2.05621 0.00003 -0.00003 -0.00009 -0.00012 2.05609 r30 2.05807 0.00002 0.00000 0.00001 0.00001 2.05808 r31 2.04810 -0.00008 0.00006 0.00019 0.00025 2.04835 r32 2.05099 0.00008 0.00002 -0.00014 -0.00012 2.05087 r33 2.05708 0.00005 0.00005 0.00009 0.00014 2.05722 r34 2.05816 -0.00001 0.00002 -0.00001 0.00000 2.05816 r35 2.04992 -0.00002 -0.00003 0.00001 -0.00002 2.04989 r36 2.05123 0.00007 0.00000 0.00003 0.00002 2.05125 r37 2.05338 0.00013 0.00004 -0.00005 -0.00001 2.05337 r38 2.05770 -0.00002 0.00001 0.00002 0.00003 2.05773 r39 2.03678 -0.00001 -0.00007 0.00000 -0.00007 2.03671 r40 2.04014 -0.00010 -0.00004 0.00001 -0.00002 2.04011 r41 2.03826 0.00014 0.00010 -0.00002 0.00008 2.03834 a1 2.12144 -0.00094 0.00002 -0.00017 -0.00015 2.12129 a2 2.07906 -0.00148 0.00002 -0.00020 -0.00017 2.07889 a3 2.12059 -0.00043 -0.00004 0.00022 0.00018 2.12078 a4 2.12002 -0.00064 -0.00009 0.00051 0.00043 2.12045 a5 2.15011 -0.00114 0.00012 -0.00240 -0.00228 2.14783 a6 1.98149 -0.00054 -0.00133 0.00457 0.00324 1.98473 a7 1.96137 -0.00006 -0.00076 -0.00061 -0.00137 1.96001 a8 1.94830 0.00004 0.00182 -0.00200 -0.00018 1.94812 a9 1.90549 0.00008 -0.00075 0.00183 0.00108 1.90657 a10 1.98758 -0.00134 0.00026 -0.00024 0.00001 1.98759 a11 1.99121 -0.00013 0.00004 -0.00066 -0.00062 1.99059 a12 1.90173 -0.00009 -0.00045 -0.00009 -0.00054 1.90119 a13 1.93816 -0.00101 0.00001 0.00008 0.00009 1.93825 a14 2.09644 -0.00129 -0.00115 0.00019 -0.00096 2.09548 a15 2.04640 0.00001 0.00013 0.00020 0.00032 2.04673 a16 2.12246 0.00012 0.00018 0.00001 0.00019 2.12264 a17 2.04057 0.00008 0.00018 0.00000 0.00018 2.04075 a18 2.05176 0.00009 0.00001 -0.00038 -0.00037 2.05139 a19 1.83183 -0.00045 -0.00043 -0.00112 -0.00155 1.83028 a20 1.87729 -0.00004 0.00030 0.00114 0.00143 1.87872 a21 1.98879 0.00030 -0.00002 -0.00006 -0.00007 1.98872 a22 1.98025 0.00003 -0.00029 -0.00074 -0.00103 1.97922 a23 1.87609 -0.00002 -0.00078 0.00085 0.00007 1.87616 a24 1.96651 -0.00003 -0.00032 0.00090 0.00058 1.96710 a25 1.99605 0.00001 0.00081 -0.00171 -0.00090 1.99515 a26 1.91777 -0.00002 0.00015 -0.00023 -0.00008 1.91769 a27 1.96036 -0.00001 -0.00042 -0.00027 -0.00069 1.95967 a28 1.96063 -0.00016 0.00035 0.00054 0.00089 1.96151 a29 1.86547 0.00005 0.00020 0.00043 0.00064 1.86611 a30 1.98076 0.00003 -0.00020 -0.00024 -0.00043 1.98033 a31 1.98682 0.00000 -0.00007 -0.00017 -0.00024 1.98658 a32 1.89567 0.00011 0.00001 0.00038 0.00039 1.89606 a33 1.92124 -0.00005 -0.00050 -0.00060 -0.00110 1.92015 a34 2.04050 0.00009 0.00041 -0.00011 0.00030 2.04080 a35 2.01098 0.00007 -0.00012 0.00004 -0.00008 2.01090 a36 1.94443 -0.00037 -0.00025 -0.00027 -0.00052 1.94391 a37 1.89534 -0.00002 0.00032 0.00022 0.00054 1.89588 a38 1.89937 -0.00010 -0.00006 0.00003 -0.00003 1.89934 a39 1.90297 0.00014 -0.00004 0.00001 -0.00003 1.90295 a40 1.90129 -0.00012 0.00011 -0.00001 0.00009 1.90138 d1 0.01076 0.00167 -0.00009 0.00000 -0.00009 0.01067 d2 -0.01103 0.00058 0.00005 0.00025 0.00030 -0.01073 d3 0.01192 0.00109 -0.00006 -0.00005 -0.00011 0.01180 d4 3.18751 0.00071 0.00035 -0.00261 -0.00226 3.18525 d6 5.25181 -0.00053 -0.00176 0.00099 -0.00077 5.25103 d7 3.22396 -0.00064 -0.00253 0.00196 -0.00057 3.22339 d8 1.07741 -0.00009 -0.00223 0.00175 -0.00048 1.07693 d10 3.23218 -0.00009 -0.00032 0.00439 0.00407 3.23625 d11 1.20867 0.00089 0.00040 0.00355 0.00395 1.21262 d12 5.34485 0.00086 0.00029 0.00401 0.00430 5.34915 d13 3.17709 -0.00094 -0.00160 0.00049 -0.00111 3.17598 d14 3.15238 -0.00017 -0.00051 -0.00013 -0.00064 3.15174 d15 3.14619 0.00019 0.00018 -0.00065 -0.00047 3.14572 d16 3.12397 0.00002 0.00003 0.00103 0.00106 3.12504 d17 3.11272 -0.00017 0.00017 0.00065 0.00082 3.11354 d18 8.01088 -0.00020 -0.00239 -0.00235 -0.00474 8.00615 d19 3.61713 0.00011 -0.00309 -0.00048 -0.00357 3.61355 d20 1.57068 0.00010 -0.00345 -0.00079 -0.00424 1.56644 d21 5.66738 0.00024 -0.00299 0.00016 -0.00283 5.66455 d22 2.86710 -0.00008 0.01558 -0.01077 0.00480 2.87190 d23 0.81583 -0.00015 0.01624 -0.01201 0.00423 0.82007 d24 4.93719 -0.00003 0.01549 -0.01122 0.00427 4.94146 d25 3.23415 -0.00002 0.00296 -0.00126 0.00170 3.23586 d26 1.15425 -0.00001 0.00315 -0.00094 0.00221 1.15646 d27 5.31665 0.00003 0.00327 -0.00116 0.00211 5.31875 d28 3.40649 0.00002 0.00327 -0.00442 -0.00115 3.40534 d29 1.35515 0.00011 0.00320 -0.00489 -0.00169 1.35346 d30 5.46495 0.00027 0.00336 -0.00435 -0.00099 5.46396 d31 3.03876 0.00003 0.00566 0.01998 0.02564 3.06440 d32 1.00436 0.00011 0.00603 0.02014 0.02617 1.03053 d33 5.14897 0.00032 0.00623 0.02091 0.02713 5.17610 d34 1.03132 -0.00025 -0.00271 0.01525 0.01254 1.04386 d35 -1.10638 -0.00003 -0.00235 0.01533 0.01298 -1.09341 d36 3.12803 -0.00014 -0.00242 0.01493 0.01251 3.14054 d37 -2.84210 -0.00053 -0.01845 0.00168 -0.01677 -2.85887 d38 1.34285 0.00026 -0.01761 0.00155 -0.01606 1.32679 d39 -0.76362 0.00033 -0.01800 0.00153 -0.01647 -0.78008 d5 9.97616 -0.00037 -0.00248 -0.00334 -0.00582 9.97034 d9 6.02139 0.01069 0.00000 0.00000 0.00000 6.02139 Item Value Threshold Converged? Maximum Force 0.001671 0.002500 YES RMS Force 0.000412 0.001667 YES Maximum Displacement 0.027133 0.010000 NO RMS Displacement 0.005506 0.006667 YES Predicted change in Energy=-1.670571D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.364230( 1) 3 3 N 2 1.342821( 2) 1 121.541( 42) 4 4 C 3 1.341769( 3) 2 119.112( 43) 1 0.611( 82) 0 5 5 C 4 1.365086( 4) 3 121.512( 44) 2 -0.615( 83) 0 6 6 C 1 1.405128( 5) 2 121.493( 45) 3 0.676( 84) 0 7 7 C 6 1.536915( 6) 1 123.062( 46) 2 182.502( 85) 0 8 8 Si 7 1.959861( 7) 6 113.716( 47) 1 571.258( 86) 0 9 9 C 8 1.900854( 8) 7 112.300( 48) 6 300.862( 87) 0 10 10 C 8 1.881179( 9) 7 111.619( 49) 6 184.686( 88) 0 11 11 C 8 1.881599( 10) 7 109.238( 50) 6 61.704( 89) 0 12 12 Si 7 1.954212( 11) 6 113.881( 51) 1 345.000( 90) 0 13 13 C 12 1.880455( 12) 7 114.052( 52) 6 185.423( 91) 0 14 14 C 12 1.893807( 13) 7 108.930( 53) 6 69.478( 92) 0 15 15 C 12 1.886619( 14) 7 111.054( 54) 6 306.484( 93) 0 16 16 C 3 1.495540( 15) 2 120.062( 55) 1 181.970( 94) 0 17 17 H 1 1.062215( 16) 2 117.269( 56) 3 180.582( 95) 0 18 18 H 2 1.069293( 17) 1 121.618( 57) 6 180.236( 96) 0 19 19 H 4 1.068887( 18) 3 116.926( 58) 2 179.051( 97) 0 20 20 H 5 1.061752( 19) 4 117.536( 59) 3 178.393( 98) 0 21 21 H 7 1.098711( 20) 6 104.867( 60) 1 458.718( 99) 0 22 22 H 9 1.087670( 21) 8 107.643( 61) 7 207.041(100) 0 23 23 H 9 1.086882( 22) 8 113.945( 62) 7 89.750(101) 0 24 24 H 9 1.088414( 23) 8 113.401( 63) 7 324.555(102) 0 25 25 H 10 1.088371( 24) 8 107.496( 64) 7 164.548(103) 0 26 26 H 10 1.087405( 25) 8 112.706( 65) 7 46.986(104) 0 27 27 H 10 1.081321( 26) 8 114.314( 66) 7 283.125(105) 0 28 28 H 11 1.088162( 27) 8 109.875( 67) 7 185.401(106) 0 29 29 H 11 1.086498( 28) 8 112.281( 68) 7 66.260(107) 0 30 30 H 11 1.088036( 29) 8 112.386( 69) 7 304.742(108) 0 31 31 H 13 1.089088( 30) 12 106.920( 70) 7 195.112(109) 0 32 32 H 13 1.083939( 31) 12 113.465( 71) 7 77.547(110) 0 33 33 H 13 1.085274( 32) 12 113.823( 72) 7 313.062(111) 0 34 34 H 14 1.088634( 33) 12 108.636( 73) 7 175.577(112) 0 35 35 H 14 1.089133( 34) 12 110.016( 74) 7 59.045(113) 0 36 36 H 14 1.084757( 35) 12 116.930( 75) 7 296.569(114) 0 37 37 H 15 1.085477( 36) 12 115.216( 76) 7 59.809(115) 0 38 38 H 15 1.086595( 37) 12 111.378( 77) 7 -62.648(116) 0 39 39 H 15 1.088904( 38) 12 108.626( 78) 7 179.940(117) 0 40 40 H 16 1.077781( 39) 3 108.824( 79) 2 -163.801(118) 0 41 41 H 16 1.079582( 40) 3 109.031( 80) 2 76.020(119) 0 42 42 H 16 1.078645( 41) 3 108.941( 81) 2 -44.695(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.364230 3 7 0 1.144441 0.000000 2.066671 4 6 0 2.313978 0.012508 1.409122 5 6 0 2.365594 0.012714 0.045013 6 6 0 1.198076 -0.014143 -0.734029 7 6 0 1.241459 0.041570 -2.269321 8 14 0 2.763841 -0.914353 -3.050100 9 6 0 4.431402 -0.234241 -2.441878 10 6 0 2.839459 -0.690573 -4.916391 11 6 0 2.649719 -2.737082 -2.597273 12 14 0 -0.476511 -0.330183 -3.123326 13 6 0 -0.395600 -0.422292 -4.999780 14 6 0 -1.658160 1.109053 -2.778636 15 6 0 -1.193389 -1.967463 -2.519396 16 6 0 1.106242 -0.044500 3.561061 17 1 0 -0.944120 0.009584 -0.486669 18 1 0 -0.910538 0.006991 1.924817 19 1 0 3.202821 0.027851 2.002623 20 1 0 3.324246 0.049399 -0.409913 21 1 0 1.446532 1.094360 -2.507531 22 1 0 5.170413 -0.433860 -3.214562 23 1 0 4.801783 -0.715563 -1.540514 24 1 0 4.428670 0.843278 -2.288285 25 1 0 3.830701 -0.999248 -5.243056 26 1 0 2.714624 0.346024 -5.220252 27 1 0 2.125520 -1.288650 -5.465799 28 1 0 3.538387 -3.260733 -2.943907 29 1 0 1.792582 -3.222545 -3.055661 30 1 0 2.581445 -2.893617 -1.522723 31 1 0 -1.419770 -0.358839 -5.364696 32 1 0 0.012563 -1.356157 -5.368865 33 1 0 0.155085 0.394390 -5.455407 34 1 0 -2.585962 0.934914 -3.320839 35 1 0 -1.238213 2.036846 -3.164711 36 1 0 -1.927285 1.286483 -1.742881 37 1 0 -1.376467 -2.026113 -1.451078 38 1 0 -0.550101 -2.802651 -2.782704 39 1 0 -2.147136 -2.134381 -3.017609 40 1 0 2.071396 0.246447 3.942427 41 1 0 0.868620 -1.048980 3.877371 42 1 0 0.359504 0.649740 3.913039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364230 0.000000 3 N 2.362388 1.342821 0.000000 4 C 2.709294 2.314447 1.341769 0.000000 5 C 2.366056 2.708603 2.361881 1.365086 0.000000 6 C 1.405128 2.416252 2.801249 2.416411 1.403825 7 C 2.587038 3.840005 4.337277 3.831721 2.573063 8 Si 4.216393 5.287833 5.444250 4.576692 3.255423 9 C 5.065072 5.846251 5.584443 4.401655 3.242403 10 C 5.719293 6.927165 7.218943 6.386123 5.033357 11 C 4.610689 5.496010 5.613364 4.870746 3.824105 12 Si 3.176673 4.524848 5.447254 5.333606 4.270071 13 C 5.033153 6.390263 7.244639 6.971721 5.767439 14 C 3.420572 4.598134 5.706275 5.875169 5.036422 15 C 3.412102 4.514159 5.510750 5.626292 4.812863 16 C 3.729196 2.460044 1.495540 2.468343 3.735215 17 H 1.062215 2.077807 3.298746 3.769514 3.352148 18 H 2.129331 1.069293 2.059881 3.265498 3.777134 19 H 3.777477 3.265943 2.059564 1.068887 2.129182 20 H 3.349788 3.768373 3.299615 2.081079 1.061752 21 H 3.094800 4.275583 4.712983 4.154881 2.920636 22 H 6.103672 6.920025 6.654931 5.453157 4.323340 23 H 5.093362 5.657446 5.186518 3.926781 2.996548 24 H 5.055738 5.802164 5.519323 4.339691 3.223414 25 H 6.569810 7.702532 7.851535 6.897505 5.579810 26 H 5.894060 7.130520 7.462202 6.649838 5.287336 27 H 6.004450 7.268270 7.704625 6.999505 5.667471 28 H 5.640847 6.458530 6.439663 5.582306 4.585253 29 H 4.789071 5.756177 6.086310 5.538204 4.517678 30 H 4.166001 4.834395 4.829260 4.136764 3.309252 31 H 5.560978 6.886433 7.869508 7.743602 6.613016 32 H 5.537511 6.868325 7.642480 7.287720 6.059755 33 H 5.471842 6.832792 7.597107 7.206137 5.940256 34 H 4.311523 5.432415 6.619308 6.872610 6.057831 35 H 3.961983 5.117932 6.098618 6.134815 5.233246 36 H 2.899500 3.876030 5.059963 5.435664 4.821603 37 H 2.847003 3.731723 4.778564 5.094713 4.516428 38 H 3.987593 5.035327 5.851731 5.805124 4.942017 39 H 4.274545 5.326001 6.421835 6.641281 5.861262 40 H 4.460285 3.316401 2.106761 2.555623 3.915485 41 H 4.109606 2.858450 2.110703 3.050913 4.249129 42 H 3.982874 2.654776 2.108877 3.239697 4.403615 6 7 8 9 10 6 C 0.000000 7 C 1.536915 0.000000 8 Si 2.937038 1.959861 0.000000 9 C 3.663276 3.206491 1.900854 0.000000 10 C 4.543550 3.177517 1.881179 2.977538 0.000000 11 C 3.604628 3.132356 1.881599 3.076159 3.098791 12 Si 2.934768 1.954212 3.293403 4.955924 3.786901 13 C 4.571983 3.217225 3.745056 5.466093 3.247235 14 C 3.687827 3.131567 4.870520 6.245046 5.295019 15 C 3.566805 3.166581 4.129208 5.886284 4.862087 16 C 4.296178 5.832584 6.871079 6.864981 8.676902 17 H 2.156560 2.820571 4.601501 5.725253 5.867548 18 H 3.393547 4.714136 6.252979 6.903807 7.832701 19 H 3.392643 4.700706 5.158533 4.618625 6.965696 20 H 2.151671 2.792035 2.865913 2.331336 4.592485 21 H 2.106139 1.098711 2.462644 3.267865 3.305879 22 H 4.701986 4.068930 2.459574 1.087670 2.897493 23 H 3.758872 3.712186 2.543930 1.086882 3.904854 24 H 3.686139 3.286550 2.537969 1.088414 3.432963 25 H 5.313424 4.078061 2.440175 2.965245 1.088371 26 H 4.749299 3.312235 2.510086 3.317136 1.087405 27 H 4.987401 3.573307 2.526490 3.946260 1.081321 28 H 4.571758 4.078744 2.473196 3.195178 3.314350 29 H 4.004654 3.402427 2.504221 4.033616 3.311970 30 H 3.290459 3.311842 2.506718 3.367412 4.054251 31 H 5.330573 4.101684 4.813372 6.541758 4.295586 32 H 4.968717 3.615383 3.625105 5.417756 2.939230 33 H 4.852437 3.384647 3.782052 5.269100 2.945089 34 H 4.680944 4.068526 5.666876 7.168186 5.884147 35 H 4.006280 3.306301 4.973847 6.150192 5.209089 36 H 3.532321 3.444979 5.344078 6.575263 6.058197 37 H 3.345214 3.434876 4.575482 6.158233 5.618371 38 H 3.876721 3.400417 3.823530 5.615003 4.527980 39 H 4.571716 4.096007 5.060358 6.871620 5.527756 40 H 4.764434 6.270293 7.121964 6.823492 8.941285 41 H 4.737556 6.253809 7.183303 7.300008 9.019030 42 H 4.768562 6.274495 7.530773 7.599128 9.268519 11 12 13 14 15 11 C 0.000000 12 Si 3.980353 0.000000 13 C 4.517108 1.880455 0.000000 14 C 5.777842 1.893807 2.978684 0.000000 15 C 3.920186 1.886619 3.029245 3.122205 0.000000 16 C 6.896186 6.875155 8.699785 7.011730 6.779236 17 H 4.991442 2.699270 4.566789 2.640416 2.846546 18 H 6.376101 5.077974 6.956975 4.888349 4.871294 19 H 5.395351 6.319891 7.885741 6.903519 6.614876 20 H 3.606106 4.685344 5.926772 5.617658 5.378352 21 H 4.016922 2.471158 3.450361 3.116540 4.042781 22 H 3.469838 5.648612 5.845309 7.014272 6.582793 23 H 3.136026 5.523966 6.250226 6.825909 6.202222 24 H 4.009877 5.112251 5.676924 6.112331 6.289771 25 H 3.378603 4.846956 4.272433 6.375413 5.796313 26 H 4.048428 3.877847 3.211295 5.066058 5.283882 27 H 3.255946 3.629932 2.706251 5.223606 4.489681 28 H 1.088162 4.973904 5.268740 6.791645 4.923664 29 H 1.086498 3.676835 4.050821 5.545006 3.283113 30 H 1.088036 4.299328 5.201939 5.964305 4.012542 31 H 5.465840 2.431933 1.089088 2.983159 3.276378 32 H 4.067341 2.516795 1.083939 3.946880 3.153964 33 H 4.919171 2.522403 1.085274 3.311148 4.002111 34 H 6.435795 2.467644 3.075474 1.088634 3.317433 35 H 6.182911 2.486912 3.181955 1.089133 4.056221 36 H 6.153700 2.573710 3.984139 1.084757 3.424871 37 H 4.246105 2.546078 4.015922 3.416289 1.085477 38 H 3.205859 2.496905 3.256594 4.065616 1.086595 39 H 4.852808 2.461157 3.150894 3.288779 1.088904 40 H 7.211350 7.533206 9.300341 7.734750 7.570691 41 H 6.924089 7.164901 8.988593 7.439365 6.783370 42 H 7.687640 7.153294 9.008762 7.004317 7.115999 16 17 18 19 20 16 C 0.000000 17 H 4.537733 0.000000 18 H 2.597565 2.411722 0.000000 19 H 2.613351 4.836737 4.114148 0.000000 20 H 4.549395 4.269241 4.835924 2.415686 0.000000 21 H 6.183899 3.312980 5.136522 4.956156 3.002958 22 H 7.910635 6.710108 7.974054 5.594964 3.392333 23 H 6.335093 5.886580 6.720210 3.957672 2.011601 24 H 6.785390 5.727804 6.852500 4.536465 2.319111 25 H 9.265349 6.814681 8.652761 7.345001 4.971461 26 H 8.935930 5.992195 8.019274 7.246344 4.857878 27 H 9.169026 5.991647 8.094291 7.659705 5.365566 28 H 7.653371 6.068431 7.360396 5.949416 4.174201 29 H 7.372383 4.953373 6.522417 6.175766 4.477900 30 H 6.011534 4.683117 5.700264 4.620514 3.232868 31 H 9.281631 4.914990 7.316430 8.706048 6.871842 32 H 9.091762 5.159101 7.477171 8.150586 6.126502 33 H 9.077115 5.103399 7.466816 8.065064 5.968216 34 H 7.870970 3.403587 5.584353 7.916566 6.647419 35 H 7.420545 3.371675 5.489170 7.103534 5.688136 36 H 6.253447 2.043319 4.015332 6.475410 5.557495 37 H 5.933984 2.293703 3.968283 6.092347 5.242945 38 H 7.112961 3.651806 5.494066 6.707869 5.364222 39 H 7.630921 3.528383 5.526502 7.648530 6.442437 40 H 1.077781 5.363425 3.608326 2.256268 4.533357 41 H 1.079582 4.842667 2.844810 3.181625 5.061357 42 H 1.078645 4.633214 2.445232 3.481506 5.276175 21 22 23 24 25 21 H 0.000000 22 H 4.086886 0.000000 23 H 3.933022 1.737148 0.000000 24 H 3.000711 1.743345 1.768717 0.000000 25 H 4.189338 2.495852 3.838268 3.533149 0.000000 26 H 3.086571 3.265257 4.361614 3.432440 1.748114 27 H 3.858900 3.882023 4.785257 4.466119 1.743849 28 H 4.851095 3.275358 3.169160 4.250335 3.238186 29 H 4.365302 4.383121 4.199515 4.905990 3.725813 30 H 4.261671 3.951642 3.110327 4.238243 4.357769 31 H 4.300100 6.932475 7.311590 6.716669 5.290781 32 H 4.030946 5.665250 6.164679 5.816312 3.836846 33 H 3.293594 5.555258 6.176584 5.338136 3.936683 34 H 4.116782 7.876940 7.776401 7.090813 6.972049 35 H 2.920277 6.868577 6.833398 5.857158 6.263487 36 H 3.464713 7.450015 7.023496 6.394690 7.115489 37 H 4.338521 6.964681 6.316353 6.529467 6.522894 38 H 4.387363 6.206605 5.877213 6.190751 5.338260 39 H 4.857921 7.515123 7.244469 7.255315 6.478864 40 H 6.535394 7.828743 6.200251 6.688401 9.435042 41 H 6.759797 8.317410 6.703313 7.366811 9.589504 42 H 6.527100 8.667279 7.165133 7.419703 9.929877 26 27 28 29 30 26 H 0.000000 27 H 1.754849 0.000000 28 H 4.343849 3.499321 0.000000 29 H 4.274377 3.107984 1.749796 0.000000 30 H 4.917797 4.281546 1.752220 1.755106 0.000000 31 H 4.196536 3.666586 6.234142 4.883816 6.098818 32 H 3.196973 2.116256 4.683937 3.464503 4.873986 33 H 2.570774 2.591398 5.578018 4.639223 5.671350 34 H 5.661340 5.634106 7.433249 6.043710 6.677797 35 H 4.765401 5.260098 7.136457 6.071145 6.449448 36 H 5.875703 6.075907 7.210631 5.991003 6.152264 37 H 6.047374 5.378266 5.282860 3.748200 4.052501 38 H 5.149196 4.080459 4.117227 2.395616 3.376745 39 H 5.885640 4.996447 5.796488 4.087410 5.017031 40 H 9.185768 9.532794 7.866001 7.815681 6.323608 41 H 9.387252 9.430380 7.651754 7.324275 5.957975 42 H 9.436940 9.738520 8.509689 8.100066 6.858565 31 32 33 34 35 31 H 0.000000 32 H 1.745348 0.000000 33 H 1.748070 1.758470 0.000000 34 H 2.685359 4.024394 3.515947 0.000000 35 H 3.257637 4.234998 3.144237 1.747872 0.000000 36 H 4.010261 4.888181 4.349131 1.745682 1.749133 37 H 4.254184 4.210380 4.923326 3.704938 4.411722 38 H 3.659949 3.016151 4.226310 4.289955 4.903076 39 H 3.031572 3.286083 4.199734 3.115299 4.271641 40 H 9.958772 9.669916 9.592362 8.655634 8.041794 41 H 9.546141 9.290859 9.470649 8.227041 7.971950 42 H 9.500496 9.502512 9.374155 7.815759 7.387240 36 37 38 39 40 36 H 0.000000 37 H 3.370733 0.000000 38 H 4.438342 1.749033 0.000000 39 H 3.657263 1.749191 1.747080 0.000000 40 H 7.028076 6.792804 7.835600 8.479767 0.000000 41 H 6.697664 5.864091 7.031694 7.603527 1.768908 42 H 6.133864 6.240797 7.588106 7.878354 1.759000 41 42 41 H 0.000000 42 H 1.773731 0.000000 Interatomic angles: C1-C2-N3=121.541 C2-N3-C4=119.1116 N3-C4-C5=121.5115 C2-C1-C6=121.4929 C1-C6-C7=123.0619 C6-C7-Si8=113.7164 C7-Si8-C9=112.3002 C7-Si8-C10=111.6191 C9-Si8-C10=103.8638 C7-Si8-C11=109.2385 C9-Si8-C11=108.8324 C10-Si8-C11=110.8811 C6-C7-Si12=113.8808 Si8-C7-Si12=114.5819 C7-Si12-C13=114.0523 C7-Si12-C14=108.9302 C13-Si12-C14=104.2229 C7-Si12-C15=111.0537 C13-Si12-C15=107.054 C14-Si12-C15=111.3569 C2-N3-C16=120.0621 C4-N3-C16=120.8121 C2-C1-H17=117.2687 C6-C1-H17=121.2383 C1-C2-H18=121.6184 N3-C2-H18=116.8392 N3-C4-H19=116.9263 C5-C4-H19=121.5613 C4-C5-H20=117.536 C6-C7-H21=104.8674 Si8-C7-H21=103.651 Si12-C7-H21=104.5733 Si8-C9-H22=107.6427 Si8-C9-H23=113.9451 H22-C9-H23=106.0415 Si8-C9-H24=113.401 H22-C9-H24=106.478 H23-C9-H24=108.7984 Si8-C10-H25=107.4959 Si8-C10-H26=112.7065 H25-C10-H26=106.9205 Si8-C10-H27=114.3138 H25-C10-H27=106.9754 H26-C10-H27=108.0279 Si8-C11-H28=109.8753 Si8-C11-H29=112.281 H28-C11-H29=107.1489 Si8-C11-H30=112.3865 H28-C11-H30=107.2543 H29-C11-H30=107.6306 Si12-C13-H31=106.92 Si12-C13-H32=113.4645 H31-C13-H32=106.8709 Si12-C13-H33=113.8226 H31-C13-H33=107.0171 H32-C13-H33=108.3187 Si12-C14-H34=108.6361 Si12-C14-H35=110.0164 H34-C14-H35=106.7579 Si12-C14-H36=116.9295 H34-C14-H36=106.8747 H35-C14-H36=107.145 Si12-C15-H37=115.216 Si12-C15-H38=111.3779 H37-C15-H38=107.2663 Si12-C15-H39=108.6257 H37-C15-H39=107.1152 H38-C15-H39=106.8486 N3-C16-H40=108.8243 N3-C16-H41=109.0307 H40-C16-H41=110.1575 N3-C16-H42=108.9411 H40-C16-H42=109.3135 H41-C16-H42=110.5401 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.637568 -1.179523 -0.071109 2 6 0 -2.991964 -1.165641 0.091811 3 7 0 -3.698524 -0.027201 0.002961 4 6 0 -3.056596 1.120322 -0.264365 5 6 0 -1.702758 1.157432 -0.435264 6 6 0 -0.916753 -0.000549 -0.325724 7 6 0 0.600461 0.018311 -0.570292 8 14 0 1.477712 1.659418 0.044733 9 6 0 0.779161 3.211443 -0.801724 10 6 0 3.303181 1.681428 -0.409155 11 6 0 1.247039 1.826093 1.904686 12 14 0 1.506553 -1.632548 -0.048173 13 6 0 3.379846 -1.557770 -0.194090 14 6 0 1.001716 -3.014160 -1.240982 15 6 0 1.108525 -2.088132 1.738821 16 6 0 -5.176513 -0.043043 0.230859 17 1 0 -1.147977 -2.119193 0.003869 18 1 0 -3.542040 -2.061068 0.289331 19 1 0 -3.654786 2.002678 -0.342702 20 1 0 -1.263191 2.094909 -0.670287 21 1 0 0.709409 0.059836 -1.662799 22 1 0 1.564217 3.964204 -0.809656 23 1 0 -0.061118 3.659328 -0.277661 24 1 0 0.497840 3.047809 -1.840341 25 1 0 3.656451 2.704507 -0.294877 26 1 0 3.481890 1.398610 -1.443817 27 1 0 3.925880 1.060295 0.219888 28 1 0 1.646665 2.779995 2.243018 29 1 0 1.767055 1.047350 2.455703 30 1 0 0.199502 1.793145 2.196925 31 1 0 3.742761 -2.583456 -0.145352 32 1 0 3.854672 -1.017219 0.616631 33 1 0 3.730105 -1.141210 -1.133034 34 1 0 1.568279 -3.910558 -0.994812 35 1 0 1.270686 -2.742884 -2.260921 36 1 0 -0.045632 -3.296410 -1.250782 37 1 0 0.056391 -2.249390 1.951590 38 1 0 1.464650 -1.328962 2.429853 39 1 0 1.630761 -3.010819 1.987075 40 1 0 -5.597668 0.871025 -0.154781 41 1 0 -5.368514 -0.123234 1.290200 42 1 0 -5.602984 -0.882316 -0.295657 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5543774 0.3060471 0.2270381 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1418.6107143965 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65555766 A.U. after 10 cycles Convg = 0.9636D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000375985 -0.003882573 -0.000301018 2 6 -0.000144727 0.000436990 -0.000070549 3 7 0.000703029 -0.000866256 -0.000060549 4 6 -0.000110319 0.000133270 0.000137689 5 6 0.000003728 0.000062743 -0.000448657 6 6 -0.000070027 0.006022360 0.000716226 7 6 0.000764339 -0.004587897 -0.000800914 8 14 0.000174681 -0.000170839 0.000664432 9 6 -0.000216222 0.000052856 0.000073141 10 6 -0.000067114 -0.000404061 -0.000096072 11 6 -0.000021253 0.000010445 -0.000111779 12 14 -0.000169330 0.002304855 0.000062019 13 6 -0.000182712 -0.000024427 0.000027645 14 6 -0.000155955 -0.000000884 -0.000147453 15 6 -0.000196115 0.000291618 0.000382216 16 6 -0.000428921 0.000567800 0.000003108 17 1 -0.000108780 -0.000064696 0.000080257 18 1 -0.000037622 -0.000148014 0.000097146 19 1 -0.000028777 0.000029371 -0.000053997 20 1 0.000209521 0.000091918 -0.000211851 21 1 -0.000051127 -0.000124533 0.000193586 22 1 -0.000051795 0.000020099 -0.000121475 23 1 0.000163131 0.000085161 -0.000093883 24 1 -0.000027841 -0.000062303 0.000162173 25 1 0.000073698 0.000055080 0.000038097 26 1 -0.000074129 0.000057545 0.000013036 27 1 0.000227628 0.000084734 0.000015638 28 1 -0.000006220 -0.000006146 -0.000036046 29 1 -0.000071647 -0.000035124 -0.000002143 30 1 -0.000020411 0.000114177 0.000081149 31 1 -0.000043003 -0.000006627 0.000008803 32 1 -0.000221303 0.000109976 0.000026308 33 1 0.000128195 -0.000012613 -0.000016023 34 1 -0.000068203 0.000060167 -0.000002453 35 1 0.000003601 -0.000025720 -0.000026789 36 1 0.000109768 0.000172725 -0.000055395 37 1 0.000104211 -0.000114427 0.000019119 38 1 0.000217481 -0.000094111 -0.000141548 39 1 0.000039226 0.000055907 0.000037910 40 1 0.000105281 -0.000242448 -0.000051519 41 1 0.000137958 0.000084195 0.000035683 42 1 -0.000215938 -0.000030296 -0.000025270 ------------------------------------------------------------------- Cartesian Forces: Max 0.006022360 RMS 0.000815692 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000649( 1) 3 N 2 -0.000033( 2) 1 -0.001871( 42) 4 C 3 0.000350( 3) 2 -0.000963( 43) 1 0.001169( 82) 0 5 C 4 0.000668( 4) 3 0.000287( 44) 2 0.000319( 83) 0 6 C 1 -0.000244( 5) 2 -0.002737( 45) 3 0.000656( 84) 0 7 C 6 -0.000222( 6) 1 0.000898( 46) 2 0.000696( 85) 0 8 Si 7 -0.000073( 7) 6 -0.002889( 47) 1 -0.000305( 86) 0 9 C 8 -0.000076( 8) 7 -0.000328( 48) 6 -0.000259( 87) 0 10 C 8 0.000011( 9) 7 0.000992( 49) 6 -0.000182( 88) 0 11 C 8 -0.000090( 10) 7 -0.000445( 50) 6 0.000134( 89) 0 12 Si 7 -0.000211( 11) 6 -0.002091( 51) 1 0.009771( 90) 0 13 C 12 -0.000064( 12) 7 0.001178( 52) 6 -0.000184( 91) 0 14 C 12 0.000184( 13) 7 0.000135( 53) 6 0.001242( 92) 0 15 C 12 -0.000088( 14) 7 -0.001112( 54) 6 0.000161( 93) 0 16 C 3 -0.000039( 15) 2 -0.001029( 55) 1 -0.000903( 94) 0 17 H 1 0.000059( 16) 2 -0.000243( 56) 3 -0.000117( 95) 0 18 H 2 0.000082( 17) 1 0.000129( 57) 6 0.000255( 96) 0 19 H 4 -0.000053( 18) 3 0.000059( 58) 2 -0.000054( 97) 0 20 H 5 0.000283( 19) 4 0.000201( 59) 3 -0.000149( 98) 0 21 H 7 -0.000171( 20) 6 -0.000334( 60) 1 -0.000046( 99) 0 22 H 9 0.000047( 21) 8 -0.000197( 61) 7 0.000156( 100) 0 23 H 9 -0.000060( 22) 8 0.000377( 62) 7 0.000137( 101) 0 24 H 9 -0.000039( 23) 8 0.000046( 63) 7 0.000321( 102) 0 25 H 10 0.000040( 24) 8 -0.000087( 64) 7 -0.000158( 103) 0 26 H 10 0.000060( 25) 8 -0.000072( 65) 7 -0.000123( 104) 0 27 H 10 -0.000205( 26) 8 0.000198( 66) 7 -0.000165( 105) 0 28 H 11 0.000009( 27) 8 -0.000012( 67) 7 -0.000068( 106) 0 29 H 11 0.000073( 28) 8 0.000022( 68) 7 -0.000057( 107) 0 30 H 11 0.000065( 29) 8 -0.000255( 69) 7 0.000041( 108) 0 31 H 13 0.000037( 30) 12 -0.000045( 70) 7 -0.000020( 109) 0 32 H 13 -0.000187( 31) 12 0.000074( 71) 7 0.000300( 110) 0 33 H 13 0.000062( 32) 12 -0.000007( 72) 7 0.000214( 111) 0 34 H 14 0.000050( 33) 12 0.000156( 73) 7 -0.000012( 112) 0 35 H 14 -0.000011( 34) 12 -0.000050( 74) 7 0.000050( 113) 0 36 H 14 -0.000052( 35) 12 0.000175( 75) 7 0.000342( 114) 0 37 H 15 0.000007( 36) 12 0.000142( 76) 7 -0.000259( 115) 0 38 H 15 0.000235( 37) 12 -0.000291( 77) 7 -0.000049( 116) 0 39 H 15 -0.000060( 38) 12 -0.000070( 78) 7 -0.000071( 117) 0 40 H 16 0.000011( 39) 3 -0.000108( 79) 2 -0.000508( 118) 0 41 H 16 -0.000098( 40) 3 0.000133( 80) 2 0.000224( 119) 0 42 H 16 0.000122( 41) 3 -0.000126( 81) 2 0.000331( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.009771007 RMS 0.001058122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 21 out of a maximum of 130 on scan point 19 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 14 15 16 18 17 19 20 21 Trust test= 3.21D-01 RLast= 6.03D-02 DXMaxT set to 5.00D-02 Eigenvalues --- -0.00965 0.00160 0.00335 0.00362 0.00687 Eigenvalues --- 0.00900 0.01633 0.02801 0.03651 0.04186 Eigenvalues --- 0.05033 0.07037 0.07708 0.07797 0.07863 Eigenvalues --- 0.08051 0.08245 0.08274 0.08324 0.08560 Eigenvalues --- 0.08895 0.09093 0.09420 0.09480 0.09915 Eigenvalues --- 0.10554 0.11656 0.13059 0.13746 0.15891 Eigenvalues --- 0.17156 0.17748 0.17867 0.18323 0.18750 Eigenvalues --- 0.18842 0.19549 0.19809 0.19975 0.20172 Eigenvalues --- 0.20651 0.21008 0.21806 0.22082 0.22827 Eigenvalues --- 0.23262 0.24463 0.26702 0.28422 0.29452 Eigenvalues --- 0.29993 0.30201 0.30297 0.30721 0.31217 Eigenvalues --- 0.31656 0.31743 0.31923 0.32382 0.32605 Eigenvalues --- 0.33119 0.33253 0.33367 0.33715 0.33921 Eigenvalues --- 0.34109 0.34224 0.34646 0.35113 0.35158 Eigenvalues --- 0.35591 0.36270 0.36406 0.37367 0.37620 Eigenvalues --- 0.38119 0.38355 0.38410 0.38421 0.38460 Eigenvalues --- 0.38490 0.38514 0.38542 0.38605 0.38623 Eigenvalues --- 0.38680 0.38834 0.39086 0.39289 0.39295 Eigenvalues --- 0.39517 0.39866 0.40189 0.40614 0.40801 Eigenvalues --- 0.41154 0.41229 0.41272 0.41315 0.41610 Eigenvalues --- 0.43071 0.43968 0.45913 0.47269 0.49119 Eigenvalues --- 0.51251 0.51784 0.53835 0.55899 0.56741 Eigenvalues --- 0.61594 0.68650 0.72579 0.77898 0.83653 Eigenvalues --- 1.08519 2.15238 3.49859 24.157461000.00000 RFO step: Lambda=-9.66348546D-03. Quartic linear search produced a step of -0.26738. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57802 -0.00065 0.00010 0.00004 0.00014 2.57816 r2 2.53756 -0.00003 -0.00007 0.00020 0.00013 2.53769 r3 2.53558 0.00035 0.00010 -0.00008 0.00003 2.53560 r4 2.57964 0.00067 -0.00006 0.00011 0.00005 2.57969 r5 2.65531 -0.00024 -0.00017 -0.00017 -0.00034 2.65497 r6 2.90435 -0.00022 0.00011 0.00051 0.00062 2.90497 r7 3.70360 -0.00007 0.00023 0.00053 0.00076 3.70437 r8 3.59209 -0.00008 0.00000 -0.00024 -0.00024 3.59185 r9 3.55491 0.00001 0.00007 -0.00046 -0.00039 3.55452 r10 3.55571 -0.00009 0.00000 0.00019 0.00019 3.55590 r11 3.69293 -0.00021 0.00013 -0.00018 -0.00005 3.69287 r12 3.55354 -0.00006 0.00003 0.00002 0.00005 3.55359 r13 3.57878 0.00018 0.00020 0.00038 0.00058 3.57936 r14 3.56519 -0.00009 0.00003 0.00015 0.00019 3.56538 r15 2.82616 -0.00004 0.00000 0.00001 0.00001 2.82617 r16 2.00730 0.00006 -0.00009 -0.00026 -0.00035 2.00694 r17 2.02067 0.00008 -0.00002 0.00005 0.00004 2.02071 r18 2.01990 -0.00005 0.00002 -0.00004 -0.00002 2.01988 r19 2.00642 0.00028 0.00007 0.00036 0.00044 2.00686 r20 2.07626 -0.00017 -0.00014 -0.00046 -0.00060 2.07567 r21 2.05540 0.00005 0.00001 0.00010 0.00011 2.05551 r22 2.05391 -0.00006 0.00000 -0.00007 -0.00008 2.05383 r23 2.05680 -0.00004 -0.00002 -0.00004 -0.00006 2.05674 r24 2.05672 0.00004 -0.00001 0.00017 0.00017 2.05689 r25 2.05490 0.00006 0.00002 0.00013 0.00015 2.05505 r26 2.04340 -0.00021 -0.00007 -0.00048 -0.00055 2.04285 r27 2.05633 0.00001 0.00000 -0.00002 -0.00002 2.05631 r28 2.05318 0.00007 -0.00004 0.00003 -0.00002 2.05317 r29 2.05609 0.00006 0.00003 0.00005 0.00009 2.05618 r30 2.05808 0.00004 0.00000 0.00003 0.00003 2.05811 r31 2.04835 -0.00019 -0.00007 -0.00018 -0.00024 2.04810 r32 2.05087 0.00006 0.00003 0.00013 0.00016 2.05103 r33 2.05722 0.00005 -0.00004 -0.00004 -0.00008 2.05714 r34 2.05816 -0.00001 0.00000 0.00005 0.00005 2.05821 r35 2.04989 -0.00005 0.00001 -0.00005 -0.00005 2.04985 r36 2.05125 0.00001 -0.00001 -0.00011 -0.00012 2.05114 r37 2.05337 0.00024 0.00000 0.00016 0.00016 2.05353 r38 2.05773 -0.00006 -0.00001 -0.00005 -0.00006 2.05767 r39 2.03671 0.00001 0.00002 -0.00004 -0.00003 2.03669 r40 2.04011 -0.00010 0.00001 -0.00002 -0.00001 2.04010 r41 2.03834 0.00012 -0.00002 0.00008 0.00006 2.03840 a1 2.12129 -0.00187 0.00004 0.00016 0.00020 2.12149 a2 2.07889 -0.00096 0.00005 0.00024 0.00029 2.07918 a3 2.12078 0.00029 -0.00005 -0.00023 -0.00028 2.12049 a4 2.12045 -0.00274 -0.00011 -0.00060 -0.00071 2.11974 a5 2.14783 0.00090 0.00061 0.00231 0.00292 2.15076 a6 1.98473 -0.00289 -0.00087 -0.00537 -0.00623 1.97849 a7 1.96001 -0.00033 0.00037 0.00036 0.00072 1.96073 a8 1.94812 0.00099 0.00005 0.00318 0.00323 1.95135 a9 1.90657 -0.00044 -0.00029 -0.00223 -0.00252 1.90406 a10 1.98759 -0.00209 0.00000 0.00013 0.00013 1.98773 a11 1.99059 0.00118 0.00017 0.00168 0.00185 1.99244 a12 1.90119 0.00014 0.00014 -0.00043 -0.00029 1.90090 a13 1.93825 -0.00111 -0.00002 -0.00026 -0.00029 1.93797 a14 2.09548 -0.00103 0.00026 -0.00080 -0.00054 2.09494 a15 2.04673 -0.00024 -0.00009 -0.00028 -0.00037 2.04635 a16 2.12264 0.00013 -0.00005 0.00011 0.00006 2.12270 a17 2.04075 0.00006 -0.00005 0.00009 0.00004 2.04079 a18 2.05139 0.00020 0.00010 0.00031 0.00041 2.05180 a19 1.83028 -0.00033 0.00041 0.00082 0.00123 1.83151 a20 1.87872 -0.00020 -0.00038 -0.00117 -0.00155 1.87717 a21 1.98872 0.00038 0.00002 0.00056 0.00058 1.98930 a22 1.97922 0.00005 0.00028 0.00047 0.00075 1.97997 a23 1.87616 -0.00009 -0.00002 -0.00132 -0.00134 1.87482 a24 1.96710 -0.00007 -0.00016 -0.00091 -0.00107 1.96603 a25 1.99515 0.00020 0.00024 0.00203 0.00227 1.99742 a26 1.91769 -0.00001 0.00002 0.00025 0.00027 1.91796 a27 1.95967 0.00002 0.00018 -0.00008 0.00010 1.95977 a28 1.96151 -0.00025 -0.00024 -0.00022 -0.00046 1.96106 a29 1.86611 -0.00005 -0.00017 -0.00067 -0.00084 1.86526 a30 1.98033 0.00007 0.00012 0.00030 0.00042 1.98074 a31 1.98658 -0.00001 0.00006 0.00027 0.00034 1.98692 a32 1.89606 0.00016 -0.00010 0.00035 0.00025 1.89630 a33 1.92015 -0.00005 0.00029 -0.00095 -0.00066 1.91949 a34 2.04080 0.00018 -0.00008 0.00080 0.00072 2.04153 a35 2.01090 0.00014 0.00002 0.00045 0.00047 2.01137 a36 1.94391 -0.00029 0.00014 0.00020 0.00034 1.94425 a37 1.89588 -0.00007 -0.00014 -0.00045 -0.00060 1.89528 a38 1.89934 -0.00011 0.00001 -0.00009 -0.00008 1.89926 a39 1.90295 0.00013 0.00001 -0.00001 -0.00001 1.90294 a40 1.90138 -0.00013 -0.00003 0.00005 0.00003 1.90141 d1 0.01067 0.00117 0.00002 -0.00015 -0.00012 0.01055 d2 -0.01073 0.00032 -0.00008 -0.00017 -0.00025 -0.01098 d3 0.01180 0.00066 0.00003 -0.00009 -0.00006 0.01174 d4 3.18525 0.00070 0.00060 0.00231 0.00291 3.18817 d6 5.25103 -0.00026 0.00021 -0.00321 -0.00300 5.24803 d7 3.22339 -0.00018 0.00015 -0.00430 -0.00415 3.21924 d8 1.07693 0.00013 0.00013 -0.00371 -0.00358 1.07335 d10 3.23625 -0.00018 -0.00109 -0.00189 -0.00298 3.23327 d11 1.21262 0.00124 -0.00106 -0.00053 -0.00159 1.21103 d12 5.34915 0.00016 -0.00115 -0.00199 -0.00314 5.34601 d13 3.17598 -0.00090 0.00030 -0.00149 -0.00120 3.17478 d14 3.15174 -0.00012 0.00017 -0.00008 0.00009 3.15183 d15 3.14572 0.00026 0.00012 0.00069 0.00082 3.14653 d16 3.12504 -0.00005 -0.00028 -0.00088 -0.00117 3.12387 d17 3.11354 -0.00015 -0.00022 -0.00042 -0.00064 3.11290 d18 8.00615 -0.00005 0.00127 0.00244 0.00371 8.00986 d19 3.61355 0.00016 0.00096 0.00097 0.00192 3.61547 d20 1.56644 0.00014 0.00113 0.00120 0.00233 1.56877 d21 5.66455 0.00032 0.00076 0.00035 0.00110 5.66565 d22 2.87190 -0.00016 -0.00128 0.01725 0.01597 2.88787 d23 0.82007 -0.00012 -0.00113 0.01880 0.01767 0.83773 d24 4.94146 -0.00016 -0.00114 0.01758 0.01644 4.95790 d25 3.23586 -0.00007 -0.00046 0.00241 0.00196 3.23781 d26 1.15646 -0.00006 -0.00059 0.00232 0.00173 1.15819 d27 5.31875 0.00004 -0.00056 0.00255 0.00199 5.32074 d28 3.40534 -0.00002 0.00031 0.00443 0.00474 3.41008 d29 1.35346 0.00030 0.00045 0.00507 0.00552 1.35898 d30 5.46396 0.00021 0.00027 0.00432 0.00458 5.46854 d31 3.06440 -0.00001 -0.00686 -0.00250 -0.00935 3.05505 d32 1.03053 0.00005 -0.00700 -0.00214 -0.00914 1.02140 d33 5.17610 0.00034 -0.00725 -0.00153 -0.00878 5.16732 d34 1.04386 -0.00026 -0.00335 -0.00699 -0.01034 1.03351 d35 -1.09341 -0.00005 -0.00347 -0.00718 -0.01065 -1.10406 d36 3.14054 -0.00007 -0.00335 -0.00657 -0.00992 3.13062 d37 -2.85887 -0.00051 0.00448 -0.02018 -0.01570 -2.87456 d38 1.32679 0.00022 0.00429 -0.01948 -0.01518 1.31161 d39 -0.78008 0.00033 0.00440 -0.01979 -0.01539 -0.79547 d5 9.97034 -0.00031 0.00156 0.00291 0.00447 9.97481 d9 6.02139 0.00977 0.00000 0.00000 0.00000 6.02139 Item Value Threshold Converged? Maximum Force 0.002889 0.002500 NO RMS Force 0.000572 0.001667 YES Maximum Displacement 0.017667 0.010000 NO RMS Displacement 0.004479 0.006667 YES Predicted change in Energy=-3.675761D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.364302( 1) 3 3 N 2 1.342890( 2) 1 121.553( 42) 4 4 C 3 1.341783( 3) 2 119.128( 43) 1 0.604( 82) 0 5 5 C 4 1.365114( 4) 3 121.495( 44) 2 -0.629( 83) 0 6 6 C 1 1.404948( 5) 2 121.452( 45) 3 0.673( 84) 0 7 7 C 6 1.537246( 6) 1 123.229( 46) 2 182.668( 85) 0 8 8 Si 7 1.960266( 7) 6 113.359( 47) 1 571.514( 86) 0 9 9 C 8 1.900725( 8) 7 112.342( 48) 6 300.690( 87) 0 10 10 C 8 1.880974( 9) 7 111.804( 49) 6 184.449( 88) 0 11 11 C 8 1.881699( 10) 7 109.094( 50) 6 61.499( 89) 0 12 12 Si 7 1.954184( 11) 6 113.888( 51) 1 345.000( 90) 0 13 13 C 12 1.880479( 12) 7 114.158( 52) 6 185.253( 91) 0 14 14 C 12 1.894115( 13) 7 108.914( 53) 6 69.387( 92) 0 15 15 C 12 1.886718( 14) 7 111.037( 54) 6 306.304( 93) 0 16 16 C 3 1.495545( 15) 2 120.031( 55) 1 181.902( 94) 0 17 17 H 1 1.062029( 16) 2 117.247( 56) 3 180.587( 95) 0 18 18 H 2 1.069311( 17) 1 121.622( 57) 6 180.283( 96) 0 19 19 H 4 1.068877( 18) 3 116.929( 58) 2 178.985( 97) 0 20 20 H 5 1.061983( 19) 4 117.559( 59) 3 178.356( 98) 0 21 21 H 7 1.098395( 20) 6 104.938( 60) 1 458.931( 99) 0 22 22 H 9 1.087730( 21) 8 107.554( 61) 7 207.151(100) 0 23 23 H 9 1.086842( 22) 8 113.978( 62) 7 89.884(101) 0 24 24 H 9 1.088382( 23) 8 113.444( 63) 7 324.618(102) 0 25 25 H 10 1.088459( 24) 8 107.419( 64) 7 165.463(103) 0 26 26 H 10 1.087483( 25) 8 112.645( 65) 7 47.999(104) 0 27 27 H 10 1.081030( 26) 8 114.444( 66) 7 284.067(105) 0 28 28 H 11 1.088151( 27) 8 109.891( 67) 7 185.513(106) 0 29 29 H 11 1.086489( 28) 8 112.287( 68) 7 66.360(107) 0 30 30 H 11 1.088082( 29) 8 112.360( 69) 7 304.856(108) 0 31 31 H 13 1.089105( 30) 12 106.872( 70) 7 195.383(109) 0 32 32 H 13 1.083810( 31) 12 113.488( 71) 7 77.864(110) 0 33 33 H 13 1.085358( 32) 12 113.842( 72) 7 313.324(111) 0 34 34 H 14 1.088593( 33) 12 108.650( 73) 7 175.041(112) 0 35 35 H 14 1.089158( 34) 12 109.979( 74) 7 58.522(113) 0 36 36 H 14 1.084731( 35) 12 116.971( 75) 7 296.066(114) 0 37 37 H 15 1.085416( 36) 12 115.243( 76) 7 59.216(115) 0 38 38 H 15 1.086679( 37) 12 111.397( 77) 7 -63.258(116) 0 39 39 H 15 1.088872( 38) 12 108.591( 78) 7 179.371(117) 0 40 40 H 16 1.077768( 39) 3 108.819( 79) 2 -164.700(118) 0 41 41 H 16 1.079574( 40) 3 109.030( 80) 2 75.150(119) 0 42 42 H 16 1.078676( 41) 3 108.943( 81) 2 -45.577(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.364302 3 7 0 1.144357 0.000000 2.067012 4 6 0 2.314229 0.012362 1.410029 5 6 0 2.366133 0.012126 0.045902 6 6 0 1.198447 -0.014076 -0.733080 7 6 0 1.247551 0.045216 -2.268396 8 14 0 2.770886 -0.921264 -3.035214 9 6 0 4.438052 -0.248709 -2.417976 10 6 0 2.864918 -0.709137 -4.901821 11 6 0 2.640629 -2.740930 -2.574085 12 14 0 -0.467727 -0.321767 -3.129780 13 6 0 -0.384203 -0.405133 -5.006553 14 6 0 -1.649120 1.117680 -2.783408 15 6 0 -1.186453 -1.962147 -2.536239 16 6 0 1.105016 -0.042967 3.561422 17 1 0 -0.944134 0.009668 -0.486234 18 1 0 -0.910525 0.006195 1.924956 19 1 0 3.202783 0.028817 2.003913 20 1 0 3.324880 0.049321 -0.409323 21 1 0 1.458927 1.096901 -2.504513 22 1 0 5.179561 -0.454033 -3.186847 23 1 0 4.801205 -0.730376 -1.513906 24 1 0 4.440885 0.829091 -2.266607 25 1 0 3.852276 -1.040551 -5.218100 26 1 0 2.765642 0.328792 -5.210801 27 1 0 2.143446 -1.293676 -5.455372 28 1 0 3.528893 -3.272394 -2.909651 29 1 0 1.784511 -3.223217 -3.037677 30 1 0 2.561387 -2.890942 -1.499311 31 1 0 -1.407756 -0.334613 -5.371951 32 1 0 0.018991 -1.339299 -5.379932 33 1 0 0.171229 0.410949 -5.457669 34 1 0 -2.571733 0.951713 -3.336828 35 1 0 -1.222092 2.047598 -3.156454 36 1 0 -1.928596 1.286765 -1.749026 37 1 0 -1.363572 -2.030250 -1.467539 38 1 0 -0.547832 -2.797352 -2.810955 39 1 0 -2.143373 -2.121137 -3.030878 40 1 0 2.074701 0.232425 3.942805 41 1 0 0.851446 -1.043363 3.878266 42 1 0 0.369375 0.663373 3.912790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364302 0.000000 3 N 2.362645 1.342890 0.000000 4 C 2.709980 2.314714 1.341783 0.000000 5 C 2.366610 2.708674 2.361731 1.365114 0.000000 6 C 1.404948 2.415675 2.800650 2.416316 1.403920 7 C 2.589218 3.841214 4.336872 3.830104 2.570661 8 Si 4.211777 5.280368 5.433879 4.565126 3.244737 9 C 5.060115 5.836419 5.570045 4.385476 3.229795 10 C 5.721755 6.926394 7.213033 6.376776 5.024836 11 C 4.594728 5.476907 5.593863 4.853896 3.810380 12 Si 3.180853 4.529798 5.450596 5.334865 4.269333 13 C 5.037590 6.395274 7.248168 6.973403 5.767647 14 C 3.422888 4.601337 5.707827 5.874928 5.034829 15 C 3.419093 4.524590 5.520200 5.632627 4.815192 16 C 3.729160 2.459724 1.495545 2.468553 3.735282 17 H 1.062029 2.077491 3.298629 3.769980 3.352767 18 H 2.129448 1.069311 2.059795 3.265613 3.777217 19 H 3.778137 3.266153 2.059595 1.068877 2.129335 20 H 3.350344 3.768688 3.299902 2.081543 1.061983 21 H 3.099071 4.277778 4.711792 4.151072 2.916226 22 H 6.098360 6.909917 6.640185 5.436812 4.310841 23 H 5.086937 5.645273 5.170006 3.909745 2.985613 24 H 5.054341 5.795891 5.507699 4.325201 3.212433 25 H 6.568968 7.697453 7.841456 6.885223 5.570140 26 H 5.908412 7.140649 7.463460 6.643741 5.281365 27 H 6.002419 7.264703 7.697924 6.990610 5.658509 28 H 5.623853 6.436484 6.415743 5.560995 4.568958 29 H 4.775049 5.740299 6.070979 5.525546 4.507127 30 H 4.143209 4.808173 4.804600 4.117586 3.294482 31 H 5.563416 6.889909 7.871684 7.743953 6.611777 32 H 5.544163 6.875956 7.649650 7.293742 6.064248 33 H 5.475797 6.836482 7.598466 7.205317 5.938515 34 H 4.319027 5.442444 6.626958 6.876602 6.058730 35 H 3.955929 5.111106 6.089116 6.123767 5.222413 36 H 2.904193 3.881760 5.065664 5.441075 4.826092 37 H 2.852177 3.741733 4.785883 5.096948 4.513591 38 H 4.003344 5.055499 5.872243 5.822593 4.954391 39 H 4.275452 5.330186 6.426264 6.644072 5.861146 40 H 4.461403 3.317692 2.106694 2.553577 3.913990 41 H 4.105425 2.851943 2.110697 3.057202 4.253862 42 H 3.985778 2.659190 2.108923 3.235751 4.400453 6 7 8 9 10 6 C 0.000000 7 C 1.537246 0.000000 8 Si 2.931788 1.960266 0.000000 9 C 3.659094 3.207501 1.900725 0.000000 10 C 4.542977 3.181171 1.880974 2.975942 0.000000 11 C 3.592342 3.129971 1.881699 3.076729 3.097878 12 Si 2.935128 1.954184 3.294989 4.957688 3.794299 13 C 4.573869 3.219151 3.755949 5.475339 3.264991 14 C 3.686917 3.131472 4.874131 6.249338 5.310506 15 C 3.568489 3.166327 4.122250 5.880894 4.855885 16 C 4.295615 5.832227 6.860185 6.848698 8.669921 17 H 2.156884 2.825040 4.600577 5.724187 5.875625 18 H 3.393129 4.716251 6.246300 6.894440 7.833936 19 H 3.392688 4.698492 5.146065 4.599566 6.953265 20 H 2.151873 2.787735 2.853813 2.315742 4.579232 21 H 2.107153 1.098395 2.464928 3.270067 3.314464 22 H 4.697213 4.068599 2.458254 1.087730 2.892021 23 H 3.755349 3.714735 2.544211 1.086842 3.902259 24 H 3.684568 3.288137 2.538384 1.088382 3.434264 25 H 5.311484 4.082184 2.438980 2.968306 1.088459 26 H 4.756433 3.323065 2.509152 3.306106 1.087483 27 H 4.983015 3.571004 2.527753 3.947524 1.081030 28 H 4.559065 4.077041 2.473490 3.195463 3.313592 29 H 3.994149 3.400408 2.504383 4.033982 3.311029 30 H 3.274305 3.307368 2.506496 3.368562 4.053330 31 H 5.330494 4.102070 4.823437 6.550329 4.314746 32 H 4.973989 3.620483 3.639421 5.430531 2.953810 33 H 4.853614 3.385807 3.794904 5.280214 2.969767 34 H 4.682575 4.068196 5.669444 7.170941 5.896168 35 H 3.997781 3.301109 4.977220 6.152691 5.229679 36 H 3.535920 3.449507 5.349280 6.583265 6.074661 37 H 3.341904 3.430291 4.558640 6.142968 5.605333 38 H 3.887631 3.405578 3.818886 5.613292 4.514336 39 H 4.570267 4.095465 5.058622 6.869992 5.529661 40 H 4.763663 6.268831 7.106928 6.802680 8.929636 41 H 4.737547 6.254867 7.176027 7.289573 9.014195 42 H 4.767641 6.273784 7.520179 7.580542 9.263308 11 12 13 14 15 11 C 0.000000 12 Si 3.977816 0.000000 13 C 4.530171 1.880479 0.000000 14 C 5.773615 1.894115 2.976802 0.000000 15 C 3.905700 1.886718 3.028259 3.124178 0.000000 16 C 6.876158 6.879203 8.703972 7.013503 6.790843 17 H 4.977493 2.706501 4.573715 2.646073 2.854697 18 H 6.356001 5.084681 6.963621 4.893834 4.883929 19 H 5.380109 6.320629 7.886787 6.902538 6.621352 20 H 3.597206 4.682142 5.924385 5.614120 5.377909 21 H 4.016242 2.472968 3.451585 3.120604 4.044356 22 H 3.471534 5.649125 5.853989 7.018827 6.574484 23 H 3.135983 5.526269 6.260416 6.828883 6.197941 24 H 4.010051 5.115077 5.684371 6.118703 6.287340 25 H 3.369004 4.851820 4.289086 6.391482 5.781912 26 H 4.048592 3.899814 3.240661 5.099481 5.293462 27 H 3.262446 3.629216 2.716607 5.228535 4.478440 28 H 1.088151 4.972688 5.284931 6.789735 4.908225 29 H 1.086489 3.674163 4.064651 5.540565 3.266246 30 H 1.088082 4.293556 5.211189 5.953682 3.998023 31 H 5.477941 2.431286 1.089105 2.977913 3.277058 32 H 4.087827 2.517032 1.083810 3.944778 3.150813 33 H 4.934302 2.522738 1.085358 3.311316 4.001206 34 H 6.433204 2.468089 3.068273 1.088593 3.324234 35 H 6.179787 2.486698 3.184464 1.089158 4.057585 36 H 6.146614 2.574489 3.982355 1.084731 3.424311 37 H 4.214633 2.546467 4.015568 3.423815 1.085416 38 H 3.197746 2.497316 3.251174 4.067071 1.086679 39 H 4.845563 2.460753 3.153195 3.285645 1.088872 40 H 7.185469 7.536081 9.302886 7.739022 7.578211 41 H 6.907658 7.167539 8.993007 7.436453 6.792869 42 H 7.669903 7.160239 9.014669 7.008550 7.134698 16 17 18 19 20 16 C 0.000000 17 H 4.537103 0.000000 18 H 2.596698 2.411427 0.000000 19 H 2.613736 4.837161 4.114128 0.000000 20 H 4.550069 4.269891 4.836256 2.416410 0.000000 21 H 6.182242 3.321179 5.140441 4.950529 2.994833 22 H 7.893671 6.708798 7.964389 5.575373 3.377551 23 H 6.316115 5.883256 6.707620 3.937814 2.001891 24 H 6.771590 5.730586 6.847186 4.517818 2.302827 25 H 9.253249 6.819022 8.648884 7.329587 4.958861 26 H 8.935759 6.015465 8.033511 7.234167 4.842008 27 H 9.162160 5.993679 8.092320 7.649321 5.353694 28 H 7.627527 6.054160 7.336961 5.928528 4.162578 29 H 7.356889 4.940336 6.505386 6.164808 4.471073 30 H 5.986902 4.661389 5.672141 4.605318 3.227405 31 H 9.284623 4.919726 7.321765 8.705890 6.868255 32 H 9.099875 5.166778 7.485702 8.156558 6.128958 33 H 9.078656 5.110795 7.472428 8.062974 5.963395 34 H 7.879957 3.415028 5.598213 7.919614 6.644896 35 H 7.410516 3.370533 5.484992 7.091149 5.675808 36 H 6.258741 2.048117 4.021750 6.480589 5.561032 37 H 5.944213 2.302206 3.982635 6.094451 5.236985 38 H 7.136226 3.666162 5.515457 6.725868 5.373014 39 H 7.637358 3.528983 5.532246 7.651981 6.440903 40 H 1.077768 5.364641 3.610328 2.252406 4.531831 41 H 1.079574 4.835478 2.832231 3.192421 5.069048 42 H 1.078676 4.637245 2.453876 3.474864 5.271881 21 22 23 24 25 21 H 0.000000 22 H 4.088287 0.000000 23 H 3.935869 1.737311 0.000000 24 H 3.003397 1.743242 1.768708 0.000000 25 H 4.202425 2.496333 3.836369 3.543068 0.000000 26 H 3.101853 3.245953 4.351136 3.424181 1.748121 27 H 3.858885 3.881906 4.787080 4.466831 1.743694 28 H 4.851766 3.277911 3.166818 4.250578 3.227171 29 H 4.365053 4.383720 4.199593 4.906330 3.714018 30 H 4.257786 3.954888 3.112080 4.237912 4.349682 31 H 4.299919 6.941303 7.320678 6.723389 5.309421 32 H 4.034417 5.676689 6.179524 5.826479 3.848313 33 H 3.293908 5.566705 6.188098 5.346744 3.964133 34 H 4.118258 7.879161 7.778990 7.094873 6.983995 35 H 2.918342 6.873153 6.833389 5.860537 6.287786 36 H 3.475934 7.458123 7.029535 6.406843 7.132275 37 H 4.338304 6.946443 6.300500 6.519667 6.500098 38 H 4.391605 6.199635 5.879364 6.191502 5.314287 39 H 4.858950 7.511919 7.243106 7.255371 6.472975 40 H 6.534095 7.806621 6.175477 6.671704 9.418196 41 H 6.759410 8.306366 6.691343 7.358642 9.578562 42 H 6.523560 8.648198 7.143716 7.402000 9.920035 26 27 28 29 30 26 H 0.000000 27 H 1.754806 0.000000 28 H 4.341242 3.509342 0.000000 29 H 4.278067 3.114035 1.749765 0.000000 30 H 4.917679 4.286765 1.752322 1.755140 0.000000 31 H 4.228868 3.679374 6.250118 4.897289 6.106248 32 H 3.217954 2.126284 4.707287 3.486024 4.891891 33 H 2.607426 2.606797 5.597617 4.654697 5.681896 34 H 5.690991 5.635859 7.432577 6.041225 6.670187 35 H 4.803817 5.270292 7.136882 6.069206 6.438169 36 H 5.910792 6.080888 7.205356 5.982284 6.138040 37 H 6.052065 5.361392 5.249650 3.714691 4.018346 38 H 5.148898 4.061645 4.105496 2.381720 3.375858 39 H 5.903613 4.993964 5.789187 4.079571 5.007301 40 H 9.180152 9.521525 7.832917 7.794409 6.293561 41 H 9.389254 9.425960 7.629752 7.311131 5.937658 42 H 9.438959 9.733438 8.486372 8.088089 6.835854 31 32 33 34 35 31 H 0.000000 32 H 1.745011 0.000000 33 H 1.748258 1.758576 0.000000 34 H 2.674173 4.016822 3.509164 0.000000 35 H 3.258500 4.237359 3.148897 1.747864 0.000000 36 H 4.003214 4.885978 4.350902 1.745566 1.748962 37 H 4.256943 4.206626 4.923028 3.721021 4.416027 38 H 3.655578 3.007798 4.220823 4.292808 4.903829 39 H 3.035362 3.287117 4.202162 3.117613 4.271169 40 H 9.960608 9.675210 9.592913 8.666013 8.035122 41 H 9.548446 9.300257 9.472983 8.231407 7.958699 42 H 9.505818 9.512525 9.375952 7.828807 7.377198 36 37 38 39 40 36 H 0.000000 37 H 3.376547 0.000000 38 H 4.440068 1.748897 0.000000 39 H 3.647337 1.749394 1.746820 0.000000 40 H 7.038107 6.798032 7.853057 8.483139 0.000000 41 H 6.695113 5.870084 7.055504 7.607024 1.768658 42 H 6.142104 6.261521 7.617521 7.891889 1.759191 41 42 41 H 0.000000 42 H 1.773847 0.000000 Interatomic angles: C1-C2-N3=121.5527 C2-N3-C4=119.1281 N3-C4-C5=121.4953 C2-C1-C6=121.452 C1-C6-C7=123.2293 C6-C7-Si8=113.3593 C7-Si8-C9=112.3417 C7-Si8-C10=111.8044 C9-Si8-C10=103.7984 C7-Si8-C11=109.0944 C9-Si8-C11=108.8634 C10-Si8-C11=110.8368 C6-C7-Si12=113.8883 Si8-C7-Si12=114.6507 C7-Si12-C13=114.1583 C7-Si12-C14=108.9138 C13-Si12-C14=104.1169 C7-Si12-C15=111.0373 C13-Si12-C15=106.9984 C14-Si12-C15=111.445 C2-N3-C16=120.031 C4-N3-C16=120.828 C2-C1-H17=117.2475 C6-C1-H17=121.3005 C1-C2-H18=121.622 N3-C2-H18=116.8243 N3-C4-H19=116.9289 C5-C4-H19=121.5746 C4-C5-H20=117.5592 C6-C7-H21=104.9379 Si8-C7-H21=103.794 Si12-C7-H21=104.7124 Si8-C9-H22=107.5537 Si8-C9-H23=113.9783 H22-C9-H23=106.0544 Si8-C9-H24=113.4437 H22-C9-H24=106.4669 H23-C9-H24=108.8029 Si8-C10-H25=107.4195 Si8-C10-H26=112.6454 H25-C10-H26=106.9092 Si8-C10-H27=114.444 H25-C10-H27=106.976 H26-C10-H27=108.0394 Si8-C11-H28=109.8909 Si8-C11-H29=112.2868 H28-C11-H29=107.1477 Si8-C11-H30=112.3602 H28-C11-H30=107.2609 H29-C11-H30=107.631 Si12-C13-H31=106.8716 Si12-C13-H32=113.4883 H31-C13-H32=106.8491 Si12-C13-H33=113.842 H31-C13-H33=107.0265 H32-C13-H33=108.3317 Si12-C14-H34=108.6502 Si12-C14-H35=109.9788 H34-C14-H35=106.7584 Si12-C14-H36=116.9709 H34-C14-H36=106.8692 H35-C14-H36=107.1299 Si12-C15-H37=115.2429 Si12-C15-H38=111.3974 H37-C15-H38=107.2526 Si12-C15-H39=108.5915 H37-C15-H39=107.1398 H38-C15-H39=106.8221 N3-C16-H40=108.8194 N3-C16-H41=109.0303 H40-C16-H41=110.136 N3-C16-H42=108.9425 H40-C16-H42=109.3298 H41-C16-H42=110.5491 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.632755 -1.187129 -0.065094 2 6 0 -2.987261 -1.174170 0.097589 3 7 0 -3.695526 -0.037164 0.003084 4 6 0 -3.055571 1.110205 -0.269652 5 6 0 -1.701692 1.148553 -0.440170 6 6 0 -0.914362 -0.008140 -0.325431 7 6 0 0.602405 0.016542 -0.574298 8 14 0 1.464869 1.664494 0.044615 9 6 0 0.756409 3.212311 -0.801022 10 6 0 3.291904 1.706596 -0.400620 11 6 0 1.225273 1.823703 1.904195 12 14 0 1.517259 -1.628722 -0.049910 13 6 0 3.389725 -1.551060 -0.204969 14 6 0 1.012648 -3.016601 -1.236008 15 6 0 1.130271 -2.077443 1.741346 16 6 0 -5.173717 -0.055134 0.229543 17 1 0 -1.142419 -2.125816 0.014548 18 1 0 -3.536194 -2.069175 0.300235 19 1 0 -3.655384 1.990947 -0.353413 20 1 0 -1.263053 2.085430 -0.680303 21 1 0 0.709442 0.059241 -1.666630 22 1 0 1.537378 3.969417 -0.806904 23 1 0 -0.087088 3.654641 -0.277495 24 1 0 0.477562 3.048634 -1.840266 25 1 0 3.636290 2.730480 -0.267197 26 1 0 3.475800 1.443901 -1.439751 27 1 0 3.917876 1.079775 0.218961 28 1 0 1.613585 2.780692 2.246918 29 1 0 1.750985 1.048811 2.455217 30 1 0 0.176841 1.779012 2.191797 31 1 0 3.753570 -2.576526 -0.158214 32 1 0 3.868098 -1.010819 0.603698 33 1 0 3.735130 -1.133860 -1.145523 34 1 0 1.590434 -3.907307 -0.995510 35 1 0 1.268157 -2.743224 -2.258869 36 1 0 -0.031883 -3.309169 -1.234920 37 1 0 0.079008 -2.231631 1.963155 38 1 0 1.496707 -1.319141 2.428058 39 1 0 1.649185 -3.002564 1.987358 40 1 0 -5.594187 0.863385 -0.146102 41 1 0 -5.366628 -0.146732 1.287784 42 1 0 -5.599986 -0.888464 -0.306552 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5540144 0.3064136 0.2271857 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1418.7642342102 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -1133.65556093 A.U. after 9 cycles Convg = 0.9977D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000253382 -0.003984673 -0.000194895 2 6 -0.000071962 0.000265233 -0.000019986 3 7 0.000638467 -0.000860926 -0.000047094 4 6 -0.000129365 0.000153814 0.000054851 5 6 -0.000118532 0.000244132 -0.000056960 6 6 0.000426487 0.006567799 0.000448615 7 6 0.000727248 -0.005217253 -0.000707605 8 14 -0.000203907 -0.000399391 0.000367627 9 6 0.000010320 0.000023378 -0.000192877 10 6 -0.000079496 -0.000166901 0.000006477 11 6 0.000087142 0.000017976 -0.000041921 12 14 -0.000197406 0.002357210 0.000095290 13 6 0.000029180 0.000048532 0.000033732 14 6 -0.000067515 -0.000033538 -0.000034764 15 6 -0.000220265 0.000323492 0.000369281 16 6 -0.000444756 0.000571889 0.000005242 17 1 -0.000279794 -0.000063044 -0.000204919 18 1 -0.000044896 -0.000083170 0.000083962 19 1 -0.000029163 -0.000026315 -0.000057127 20 1 -0.000210011 0.000140403 0.000120476 21 1 -0.000072350 -0.000039765 0.000222452 22 1 -0.000007593 0.000060346 -0.000053895 23 1 0.000218958 0.000025416 -0.000185289 24 1 -0.000036879 -0.000038290 0.000128868 25 1 0.000044966 0.000058761 -0.000008515 26 1 -0.000140822 0.000068216 -0.000012965 27 1 -0.000067323 -0.000053644 -0.000039252 28 1 0.000005716 -0.000008278 -0.000025047 29 1 -0.000012284 0.000013602 0.000006768 30 1 -0.000011842 0.000057742 0.000038050 31 1 0.000005848 0.000026674 -0.000040548 32 1 -0.000026025 0.000012496 -0.000003572 33 1 0.000203349 0.000000970 -0.000035532 34 1 -0.000060463 0.000029534 0.000013486 35 1 -0.000011375 -0.000022832 -0.000056238 36 1 0.000124706 0.000105322 0.000019971 37 1 0.000078995 -0.000078651 0.000099237 38 1 0.000193907 0.000044878 -0.000140485 39 1 -0.000022247 0.000041104 0.000071397 40 1 0.000088560 -0.000240007 -0.000047776 41 1 0.000143702 0.000082145 0.000033834 42 1 -0.000207896 -0.000024386 -0.000012355 ------------------------------------------------------------------- Cartesian Forces: Max 0.006567799 RMS 0.000875994 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000057( 1) 3 N 2 -0.000233( 2) 1 0.000097( 42) 4 C 3 -0.000450( 3) 2 -0.001338( 43) 1 0.002258( 82) 0 5 C 4 -0.000076( 4) 3 -0.000791( 44) 2 0.000834( 83) 0 6 C 1 0.000567( 5) 2 0.001102( 45) 3 0.001607( 84) 0 7 C 6 0.000016( 6) 1 -0.002539( 46) 2 0.000800( 85) 0 8 Si 7 0.000023( 7) 6 0.002106( 47) 1 0.000422( 86) 0 9 C 8 0.000089( 8) 7 0.000849( 48) 6 -0.000972( 87) 0 10 C 8 0.000031( 9) 7 -0.000650( 49) 6 -0.000898( 88) 0 11 C 8 -0.000089( 10) 7 0.000101( 50) 6 -0.000186( 89) 0 12 Si 7 -0.000736( 11) 6 -0.000512( 51) 1 0.010068( 90) 0 13 C 12 0.000051( 12) 7 -0.000962( 52) 6 0.000073( 91) 0 14 C 12 0.000058( 13) 7 -0.000209( 53) 6 0.000519( 92) 0 15 C 12 -0.000174( 14) 7 -0.001010( 54) 6 0.000886( 93) 0 16 C 3 -0.000021( 15) 2 -0.001071( 55) 1 -0.000909( 94) 0 17 H 1 0.000342( 16) 2 0.000109( 56) 3 -0.000118( 95) 0 18 H 2 0.000082( 17) 1 0.000098( 57) 6 0.000144( 96) 0 19 H 4 -0.000056( 18) 3 0.000063( 58) 2 0.000046( 97) 0 20 H 5 -0.000236( 19) 4 -0.000043( 59) 3 -0.000264( 98) 0 21 H 7 -0.000100( 20) 6 -0.000430( 60) 1 -0.000116( 99) 0 22 H 9 0.000022( 21) 8 -0.000020( 61) 7 0.000152( 100) 0 23 H 9 -0.000092( 22) 8 0.000401( 62) 7 0.000358( 101) 0 24 H 9 -0.000020( 23) 8 0.000009( 63) 7 0.000260( 102) 0 25 H 10 0.000025( 24) 8 0.000021( 64) 7 -0.000136( 103) 0 26 H 10 0.000082( 25) 8 -0.000040( 65) 7 -0.000252( 104) 0 27 H 10 0.000094( 26) 8 -0.000021( 66) 7 0.000002( 105) 0 28 H 11 0.000016( 27) 8 -0.000009( 67) 7 -0.000041( 106) 0 29 H 11 0.000001( 28) 8 -0.000024( 68) 7 -0.000030( 107) 0 30 H 11 0.000030( 29) 8 -0.000127( 69) 7 0.000024( 108) 0 31 H 13 0.000010( 30) 12 0.000079( 70) 7 0.000057( 109) 0 32 H 13 -0.000019( 31) 12 0.000021( 71) 7 0.000036( 110) 0 33 H 13 0.000120( 32) 12 -0.000009( 72) 7 0.000316( 111) 0 34 H 14 0.000040( 33) 12 0.000108( 73) 7 0.000036( 112) 0 35 H 14 -0.000005( 34) 12 -0.000041( 74) 7 0.000113( 113) 0 36 H 14 0.000003( 35) 12 0.000010( 75) 7 0.000300( 114) 0 37 H 15 0.000090( 36) 12 0.000071( 76) 7 -0.000212( 115) 0 38 H 15 0.000115( 37) 12 -0.000439( 77) 7 -0.000040( 116) 0 39 H 15 -0.000019( 38) 12 0.000003( 78) 7 -0.000162( 117) 0 40 H 16 0.000001( 39) 3 -0.000094( 79) 2 -0.000494( 118) 0 41 H 16 -0.000100( 40) 3 0.000130( 80) 2 0.000232( 119) 0 42 H 16 0.000122( 41) 3 -0.000099( 81) 2 0.000316( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.010067844 RMS 0.001066590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 22 out of a maximum of 130 on scan point 19 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 15 16 18 17 19 20 21 22 Trust test= 8.89D-02 RLast= 4.91D-02 DXMaxT set to 5.00D-02 Eigenvalues --- -0.00485 0.00269 0.00360 0.00552 0.00689 Eigenvalues --- 0.00899 0.01626 0.02834 0.03652 0.04186 Eigenvalues --- 0.05057 0.07072 0.07715 0.07800 0.07864 Eigenvalues --- 0.08051 0.08245 0.08275 0.08324 0.08559 Eigenvalues --- 0.08896 0.09094 0.09420 0.09486 0.09916 Eigenvalues --- 0.10554 0.11656 0.13063 0.13747 0.15892 Eigenvalues --- 0.17156 0.17750 0.17872 0.18323 0.18750 Eigenvalues --- 0.18843 0.19550 0.19810 0.19975 0.20172 Eigenvalues --- 0.20652 0.21019 0.21806 0.22082 0.22827 Eigenvalues --- 0.23262 0.24464 0.26703 0.28423 0.29453 Eigenvalues --- 0.29994 0.30201 0.30297 0.30721 0.31218 Eigenvalues --- 0.31657 0.31744 0.31923 0.32383 0.32606 Eigenvalues --- 0.33119 0.33254 0.33368 0.33715 0.33922 Eigenvalues --- 0.34109 0.34224 0.34649 0.35114 0.35158 Eigenvalues --- 0.35592 0.36282 0.36406 0.37369 0.37620 Eigenvalues --- 0.38119 0.38356 0.38410 0.38421 0.38460 Eigenvalues --- 0.38490 0.38514 0.38542 0.38605 0.38623 Eigenvalues --- 0.38680 0.38834 0.39090 0.39289 0.39295 Eigenvalues --- 0.39517 0.39869 0.40189 0.40614 0.40801 Eigenvalues --- 0.41154 0.41230 0.41274 0.41316 0.41610 Eigenvalues --- 0.43071 0.43972 0.45918 0.47269 0.49119 Eigenvalues --- 0.51252 0.51784 0.53857 0.55920 0.56774 Eigenvalues --- 0.61597 0.68697 0.72748 0.78010 0.83669 Eigenvalues --- 1.08884 2.15250 3.49950 24.157501000.00000 RFO step: Lambda=-4.86249711D-03. Quartic linear search produced a step of -0.43204. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57816 0.00006 -0.00006 -0.00026 -0.00032 2.57784 r2 2.53769 -0.00023 -0.00006 0.00018 0.00012 2.53782 r3 2.53560 -0.00045 -0.00001 -0.00029 -0.00030 2.53531 r4 2.57969 -0.00008 -0.00002 0.00017 0.00014 2.57983 r5 2.65497 0.00057 0.00015 0.00046 0.00061 2.65557 r6 2.90497 0.00002 -0.00027 -0.00020 -0.00047 2.90450 r7 3.70437 0.00002 -0.00033 -0.00018 -0.00051 3.70386 r8 3.59185 0.00009 0.00011 -0.00006 0.00004 3.59189 r9 3.55452 0.00003 0.00017 -0.00016 0.00001 3.55453 r10 3.55590 -0.00009 -0.00008 0.00005 -0.00003 3.55586 r11 3.69287 -0.00074 0.00002 -0.00028 -0.00026 3.69262 r12 3.55359 0.00005 -0.00002 0.00002 0.00000 3.55359 r13 3.57936 0.00006 -0.00025 -0.00018 -0.00044 3.57892 r14 3.56538 -0.00017 -0.00008 -0.00021 -0.00030 3.56509 r15 2.82617 -0.00002 0.00000 0.00000 -0.00001 2.82616 r16 2.00694 0.00034 0.00015 0.00020 0.00036 2.00730 r17 2.02071 0.00008 -0.00002 0.00005 0.00003 2.02074 r18 2.01988 -0.00006 0.00001 -0.00004 -0.00004 2.01985 r19 2.00686 -0.00024 -0.00019 -0.00023 -0.00042 2.00644 r20 2.07567 -0.00010 0.00026 0.00018 0.00043 2.07610 r21 2.05551 0.00002 -0.00005 0.00000 -0.00005 2.05547 r22 2.05383 -0.00009 0.00003 0.00002 0.00005 2.05388 r23 2.05674 -0.00002 0.00003 0.00001 0.00004 2.05678 r24 2.05689 0.00003 -0.00007 0.00005 -0.00002 2.05687 r25 2.05505 0.00008 -0.00006 0.00003 -0.00003 2.05501 r26 2.04285 0.00009 0.00024 0.00002 0.00026 2.04311 r27 2.05631 0.00002 0.00001 0.00000 0.00001 2.05632 r28 2.05317 0.00000 0.00001 0.00001 0.00002 2.05319 r29 2.05618 0.00003 -0.00004 -0.00004 -0.00008 2.05610 r30 2.05811 0.00001 -0.00001 -0.00001 -0.00003 2.05808 r31 2.04810 -0.00002 0.00011 0.00010 0.00020 2.04831 r32 2.05103 0.00012 -0.00007 -0.00001 -0.00008 2.05095 r33 2.05714 0.00004 0.00003 0.00006 0.00009 2.05724 r34 2.05821 0.00000 -0.00002 0.00001 -0.00001 2.05820 r35 2.04985 0.00000 0.00002 -0.00006 -0.00004 2.04981 r36 2.05114 0.00009 0.00005 0.00004 0.00009 2.05123 r37 2.05353 0.00011 -0.00007 0.00001 -0.00006 2.05346 r38 2.05767 -0.00002 0.00003 0.00002 0.00005 2.05772 r39 2.03669 0.00000 0.00001 -0.00006 -0.00005 2.03663 r40 2.04010 -0.00010 0.00001 -0.00002 -0.00002 2.04008 r41 2.03840 0.00012 -0.00003 0.00008 0.00005 2.03846 a1 2.12149 0.00010 -0.00009 -0.00009 -0.00017 2.12132 a2 2.07918 -0.00134 -0.00012 -0.00013 -0.00026 2.07892 a3 2.12049 -0.00079 0.00012 0.00013 0.00025 2.12074 a4 2.11974 0.00110 0.00031 0.00031 0.00061 2.12035 a5 2.15076 -0.00254 -0.00126 -0.00143 -0.00269 2.14806 a6 1.97849 0.00211 0.00269 0.00186 0.00455 1.98305 a7 1.96073 0.00085 -0.00031 0.00016 -0.00015 1.96058 a8 1.95135 -0.00065 -0.00140 0.00015 -0.00125 1.95011 a9 1.90406 0.00010 0.00109 0.00011 0.00119 1.90525 a10 1.98773 -0.00051 -0.00006 0.00016 0.00010 1.98783 a11 1.99244 -0.00096 -0.00080 -0.00066 -0.00146 1.99098 a12 1.90090 -0.00021 0.00012 0.00004 0.00017 1.90107 a13 1.93797 -0.00101 0.00012 -0.00017 -0.00004 1.93792 a14 2.09494 -0.00107 0.00023 -0.00075 -0.00051 2.09442 a15 2.04635 0.00011 0.00016 0.00020 0.00036 2.04671 a16 2.12270 0.00010 -0.00003 0.00014 0.00011 2.12281 a17 2.04079 0.00006 -0.00002 0.00013 0.00012 2.04091 a18 2.05180 -0.00004 -0.00018 -0.00020 -0.00038 2.05142 a19 1.83151 -0.00043 -0.00053 -0.00048 -0.00102 1.83050 a20 1.87717 -0.00002 0.00067 0.00050 0.00117 1.87834 a21 1.98930 0.00040 -0.00025 -0.00009 -0.00034 1.98896 a22 1.97997 0.00001 -0.00032 -0.00036 -0.00068 1.97928 a23 1.87482 0.00002 0.00058 -0.00024 0.00034 1.87516 a24 1.96603 -0.00004 0.00046 -0.00001 0.00045 1.96648 a25 1.99742 -0.00002 -0.00098 0.00011 -0.00087 1.99656 a26 1.91796 -0.00001 -0.00012 -0.00001 -0.00013 1.91783 a27 1.95977 -0.00002 -0.00004 -0.00033 -0.00038 1.95940 a28 1.96106 -0.00013 0.00020 0.00042 0.00061 1.96167 a29 1.86526 0.00008 0.00036 0.00042 0.00079 1.86605 a30 1.98074 0.00002 -0.00018 -0.00032 -0.00050 1.98025 a31 1.98692 -0.00001 -0.00015 -0.00010 -0.00024 1.98668 a32 1.89630 0.00011 -0.00011 0.00013 0.00003 1.89633 a33 1.91949 -0.00004 0.00028 -0.00073 -0.00044 1.91905 a34 2.04153 0.00001 -0.00031 0.00040 0.00009 2.04162 a35 2.01137 0.00007 -0.00020 -0.00022 -0.00043 2.01094 a36 1.94425 -0.00044 -0.00015 -0.00047 -0.00062 1.94363 a37 1.89528 0.00000 0.00026 0.00057 0.00082 1.89610 a38 1.89926 -0.00009 0.00004 -0.00006 -0.00002 1.89924 a39 1.90294 0.00013 0.00000 -0.00001 -0.00001 1.90293 a40 1.90141 -0.00010 -0.00001 0.00009 0.00008 1.90148 d1 0.01055 0.00226 0.00005 0.00051 0.00056 0.01111 d2 -0.01098 0.00083 0.00011 -0.00022 -0.00011 -0.01109 d3 0.01174 0.00161 0.00003 0.00047 0.00050 0.01224 d4 3.18817 0.00080 -0.00126 -0.00002 -0.00128 3.18689 d6 5.24803 -0.00097 0.00130 -0.00241 -0.00112 5.24691 d7 3.21924 -0.00090 0.00179 -0.00252 -0.00073 3.21851 d8 1.07335 -0.00019 0.00155 -0.00233 -0.00079 1.07257 d10 3.23327 0.00007 0.00129 -0.00104 0.00025 3.23352 d11 1.21103 0.00052 0.00069 -0.00063 0.00005 1.21109 d12 5.34601 0.00089 0.00136 -0.00019 0.00117 5.34718 d13 3.17478 -0.00091 0.00052 -0.00087 -0.00035 3.17443 d14 3.15183 -0.00012 -0.00004 -0.00018 -0.00022 3.15161 d15 3.14653 0.00014 -0.00035 -0.00007 -0.00042 3.14611 d16 3.12387 0.00005 0.00050 0.00002 0.00052 3.12440 d17 3.11290 -0.00026 0.00028 -0.00053 -0.00025 3.11264 d18 8.00986 -0.00012 -0.00160 -0.00159 -0.00319 8.00666 d19 3.61547 0.00015 -0.00083 -0.00171 -0.00254 3.61294 d20 1.56877 0.00036 -0.00101 -0.00180 -0.00281 1.56596 d21 5.66565 0.00026 -0.00048 -0.00147 -0.00195 5.66370 d22 2.88787 -0.00014 -0.00690 0.00603 -0.00087 2.88700 d23 0.83773 -0.00025 -0.00763 0.00611 -0.00152 0.83621 d24 4.95790 0.00000 -0.00710 0.00595 -0.00115 4.95675 d25 3.23781 -0.00004 -0.00084 0.00249 0.00165 3.23946 d26 1.15819 -0.00003 -0.00075 0.00278 0.00203 1.16022 d27 5.32074 0.00002 -0.00086 0.00278 0.00192 5.32266 d28 3.41008 0.00006 -0.00205 0.00600 0.00395 3.41403 d29 1.35898 0.00004 -0.00238 0.00573 0.00334 1.36232 d30 5.46854 0.00032 -0.00198 0.00612 0.00414 5.47268 d31 3.05505 0.00004 0.00404 0.01484 0.01888 3.07393 d32 1.02140 0.00011 0.00395 0.01530 0.01925 1.04064 d33 5.16732 0.00030 0.00379 0.01574 0.01953 5.18685 d34 1.03351 -0.00021 0.00447 0.00165 0.00612 1.03963 d35 -1.10406 -0.00004 0.00460 0.00205 0.00665 -1.09741 d36 3.13062 -0.00016 0.00429 0.00175 0.00603 3.13666 d37 -2.87456 -0.00049 0.00678 -0.02288 -0.01610 -2.89066 d38 1.31161 0.00023 0.00656 -0.02220 -0.01564 1.29597 d39 -0.79547 0.00032 0.00665 -0.02267 -0.01602 -0.81149 d5 9.97481 0.00042 -0.00193 -0.00061 -0.00254 9.97226 d9 6.02139 0.01007 0.00000 0.00000 0.00000 6.02139 Item Value Threshold Converged? Maximum Force 0.002539 0.002500 NO RMS Force 0.000544 0.001667 YES Maximum Displacement 0.019530 0.010000 NO RMS Displacement 0.004213 0.006667 YES Predicted change in Energy=-3.016744D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.364135( 1) 3 3 N 2 1.342954( 2) 1 121.543( 42) 4 4 C 3 1.341626( 3) 2 119.113( 43) 1 0.636( 82) 0 5 5 C 4 1.365189( 4) 3 121.510( 44) 2 -0.635( 83) 0 6 6 C 1 1.405269( 5) 2 121.487( 45) 3 0.701( 84) 0 7 7 C 6 1.536996( 6) 1 123.075( 46) 2 182.595( 85) 0 8 8 Si 7 1.959997( 7) 6 113.620( 47) 1 571.369( 86) 0 9 9 C 8 1.900747( 8) 7 112.333( 48) 6 300.626( 87) 0 10 10 C 8 1.880977( 9) 7 111.733( 49) 6 184.407( 88) 0 11 11 C 8 1.881682( 10) 7 109.163( 50) 6 61.453( 89) 0 12 12 Si 7 1.954048( 11) 6 113.894( 51) 1 345.000( 90) 0 13 13 C 12 1.880480( 12) 7 114.074( 52) 6 185.267( 91) 0 14 14 C 12 1.893884( 13) 7 108.923( 53) 6 69.390( 92) 0 15 15 C 12 1.886562( 14) 7 111.035( 54) 6 306.371( 93) 0 16 16 C 3 1.495542( 15) 2 120.002( 55) 1 181.881( 94) 0 17 17 H 1 1.062218( 16) 2 117.268( 56) 3 180.574( 95) 0 18 18 H 2 1.069330( 17) 1 121.628( 57) 6 180.259( 96) 0 19 19 H 4 1.068858( 18) 3 116.936( 58) 2 179.015( 97) 0 20 20 H 5 1.061763( 19) 4 117.537( 59) 3 178.341( 98) 0 21 21 H 7 1.098624( 20) 6 104.880( 60) 1 458.748( 99) 0 22 22 H 9 1.087705( 21) 8 107.621( 61) 7 207.006(100) 0 23 23 H 9 1.086868( 22) 8 113.959( 62) 7 89.723(101) 0 24 24 H 9 1.088401( 23) 8 113.405( 63) 7 324.506(102) 0 25 25 H 10 1.088448( 24) 8 107.439( 64) 7 165.413(103) 0 26 26 H 10 1.087465( 25) 8 112.671( 65) 7 47.911(104) 0 27 27 H 10 1.081167( 26) 8 114.394( 66) 7 284.001(105) 0 28 28 H 11 1.088157( 27) 8 109.883( 67) 7 185.607(106) 0 29 29 H 11 1.086500( 28) 8 112.265( 68) 7 66.476(107) 0 30 30 H 11 1.088041( 29) 8 112.395( 69) 7 304.966(108) 0 31 31 H 13 1.089090( 30) 12 106.917( 70) 7 195.610(109) 0 32 32 H 13 1.083917( 31) 12 113.460( 71) 7 78.055(110) 0 33 33 H 13 1.085317( 32) 12 113.828( 72) 7 313.562(111) 0 34 34 H 14 1.088643( 33) 12 108.652( 73) 7 176.123(112) 0 35 35 H 14 1.089154( 34) 12 109.953( 74) 7 59.624(113) 0 36 36 H 14 1.084713( 35) 12 116.976( 75) 7 297.185(114) 0 37 37 H 15 1.085464( 36) 12 115.219( 76) 7 59.566(115) 0 38 38 H 15 1.086647( 37) 12 111.362( 77) 7 -62.877(116) 0 39 39 H 15 1.088896( 38) 12 108.639( 78) 7 179.717(117) 0 40 40 H 16 1.077741( 39) 3 108.818( 79) 2 -165.622(118) 0 41 41 H 16 1.079566( 40) 3 109.030( 80) 2 74.254(119) 0 42 42 H 16 1.078705( 41) 3 108.947( 81) 2 -46.495(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.364135 3 7 0 1.144534 0.000000 2.066679 4 6 0 2.313983 0.013017 1.409277 5 6 0 2.365644 0.013320 0.045065 6 6 0 1.198263 -0.014671 -0.733983 7 6 0 1.242253 0.043109 -2.269263 8 14 0 2.762888 -0.917498 -3.048039 9 6 0 4.432206 -0.239292 -2.442849 10 6 0 2.840534 -0.702091 -4.915027 11 6 0 2.644027 -2.738364 -2.588641 12 14 0 -0.475565 -0.325143 -3.124713 13 6 0 -0.395272 -0.410203 -5.001551 14 6 0 -1.656285 1.114040 -2.776220 15 6 0 -1.192772 -1.964041 -2.525759 16 6 0 1.104676 -0.042522 3.561085 17 1 0 -0.944129 0.009457 -0.486659 18 1 0 -0.910474 0.007034 1.924897 19 1 0 3.202847 0.028952 2.002676 20 1 0 3.324259 0.051260 -0.409860 21 1 0 1.449294 1.095722 -2.506147 22 1 0 5.170108 -0.443280 -3.215501 23 1 0 4.802203 -0.718494 -1.540214 24 1 0 4.432149 0.838733 -2.292923 25 1 0 3.826566 -1.028648 -5.240331 26 1 0 2.733607 0.335643 -5.222038 27 1 0 2.116802 -1.289537 -5.462787 28 1 0 3.532821 -3.265037 -2.930321 29 1 0 1.787533 -3.223826 -3.048234 30 1 0 2.571665 -2.890838 -1.513770 31 1 0 -1.418827 -0.336218 -5.366214 32 1 0 0.004535 -1.346167 -5.374381 33 1 0 0.162663 0.403449 -5.453871 34 1 0 -2.587803 0.937537 -3.311255 35 1 0 -1.239305 2.040364 -3.169040 36 1 0 -1.917898 1.295837 -1.739345 37 1 0 -1.372083 -2.027387 -1.457084 38 1 0 -0.551405 -2.798816 -2.795201 39 1 0 -2.148432 -2.127569 -3.021409 40 1 0 2.078746 0.216990 3.942355 41 1 0 0.835344 -1.038815 3.877821 42 1 0 0.380617 0.675598 3.912719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364135 0.000000 3 N 2.362439 1.342954 0.000000 4 C 2.709381 2.314460 1.341626 0.000000 5 C 2.366110 2.708577 2.361823 1.365189 0.000000 6 C 1.405269 2.416226 2.801216 2.416436 1.403737 7 C 2.587393 3.840134 4.337257 3.831600 2.572743 8 Si 4.214961 5.286079 5.442537 4.575482 3.254461 9 C 5.066480 5.847635 5.585865 4.403339 3.244104 10 C 5.720057 6.927441 7.218973 6.386349 5.033870 11 C 4.603323 5.487618 5.605276 4.864398 3.819119 12 Si 3.177375 4.525664 5.448026 5.334134 4.270189 13 C 5.033887 6.391124 7.245629 6.972653 5.768047 14 C 3.419322 4.596401 5.704327 5.873131 5.034595 15 C 3.414619 4.517902 5.514612 5.629440 4.814709 16 C 3.728732 2.459412 1.495542 2.468965 3.735713 17 H 1.062218 2.077717 3.298809 3.769599 3.352214 18 H 2.129375 1.069330 2.059904 3.265428 3.777135 19 H 3.777536 3.266007 2.059512 1.068858 2.129177 20 H 3.349823 3.768340 3.299557 2.081197 1.061763 21 H 3.095454 4.275528 4.712136 4.153370 2.918900 22 H 6.104586 6.920952 6.656063 5.454744 4.324905 23 H 5.094080 5.657970 5.186951 3.927574 2.997580 24 H 5.060130 5.807021 5.524312 4.344504 3.227684 25 H 6.569764 7.701928 7.851358 6.898569 5.581703 26 H 5.903808 7.138833 7.467477 6.652406 5.289770 27 H 5.998816 7.262962 7.700719 6.997198 5.665315 28 H 5.632768 6.448538 6.429183 5.573447 4.578521 29 H 4.783310 5.749550 6.080200 5.533868 4.514623 30 H 4.154745 4.822109 4.818014 4.128314 3.302506 31 H 5.560788 6.886487 7.869674 7.743585 6.612589 32 H 5.540412 6.871665 7.647297 7.293761 6.065760 33 H 5.471191 6.831868 7.595098 7.203014 5.936634 34 H 4.305823 5.425401 6.612979 6.867727 6.054395 35 H 3.967591 5.123343 6.103977 6.139787 5.237847 36 H 2.895315 3.871577 5.054058 5.428468 4.814322 37 H 2.848860 3.735263 4.781273 5.095719 4.515699 38 H 3.993816 5.043559 5.860670 5.813302 4.948171 39 H 4.274485 5.326847 6.423302 6.642757 5.862043 40 H 4.462111 3.318959 2.106656 2.552142 3.913139 41 H 4.100541 2.845269 2.110680 3.063729 4.258970 42 H 3.988818 2.663941 2.108996 3.231740 4.397464 6 7 8 9 10 6 C 0.000000 7 C 1.536996 0.000000 8 Si 2.935643 1.959997 0.000000 9 C 3.664568 3.207130 1.900747 0.000000 10 C 4.544307 3.179606 1.880977 2.976452 0.000000 11 C 3.598401 3.131064 1.881682 3.076393 3.097917 12 Si 2.934907 1.954048 3.293075 4.955656 3.787325 13 C 4.572519 3.217511 3.748004 5.466325 3.250097 14 C 3.686891 3.131362 4.871358 6.245988 5.300398 15 C 3.567570 3.166037 4.124958 5.884047 4.854758 16 C 4.296178 5.832599 6.869917 6.867197 8.677137 17 H 2.156755 2.821183 4.600205 5.726563 5.868596 18 H 3.393654 4.714500 6.251275 6.905223 7.833101 19 H 3.392575 4.700382 5.157427 4.620170 6.965652 20 H 2.151572 2.791450 2.865940 2.333454 4.593262 21 H 2.106313 1.098624 2.464190 3.268644 3.312157 22 H 4.702892 4.069396 2.459194 1.087705 2.895218 23 H 3.759489 3.712788 2.544002 1.086868 3.903560 24 H 3.690069 3.287707 2.537908 1.088401 3.432609 25 H 5.314442 4.081002 2.439244 2.969140 1.088448 26 H 4.756326 3.320933 2.509480 3.307519 1.087465 27 H 4.983029 3.569226 2.527222 3.947674 1.081167 28 H 4.564968 4.077686 2.473377 3.194003 3.314666 29 H 4.000208 3.402497 2.504090 4.033389 3.309513 30 H 3.281255 3.308497 2.506914 3.369792 4.053573 31 H 5.330114 4.100774 4.816489 6.541410 4.298790 32 H 4.973043 3.619917 3.633750 5.424327 2.944272 33 H 4.850219 3.381876 3.780754 5.263874 2.946790 34 H 4.677962 4.068794 5.669245 7.170745 5.892989 35 H 4.011784 3.310100 4.978066 6.155504 5.216763 36 H 3.526846 3.440450 5.340533 6.570796 6.059650 37 H 3.343737 3.432396 4.567382 6.152949 5.608915 38 H 3.880904 3.401523 3.819401 5.613527 4.516101 39 H 4.571326 4.095645 5.058265 6.870597 5.523365 40 H 4.764143 6.270100 7.114824 6.820396 8.937463 41 H 4.738072 6.254820 7.190110 7.316250 9.024874 42 H 4.768318 6.273703 7.527637 7.592472 9.267055 11 12 13 14 15 11 C 0.000000 12 Si 3.980309 0.000000 13 C 4.525462 1.880480 0.000000 14 C 5.776581 1.893884 2.977511 0.000000 15 C 3.914660 1.886562 3.029846 3.122844 0.000000 16 C 6.888853 6.875822 8.700791 7.008707 6.783817 17 H 4.984347 2.700155 4.567451 2.639954 2.848587 18 H 6.367394 5.079177 6.958103 4.886942 4.875774 19 H 5.389852 6.320302 7.886604 6.901191 6.618173 20 H 3.604414 4.685165 5.927182 5.615602 5.379781 21 H 4.016766 2.471146 3.449243 3.117354 4.042654 22 H 3.470080 5.647639 5.845043 7.015544 6.578352 23 H 3.136367 5.524509 6.252172 6.826271 6.201808 24 H 4.010044 5.111961 5.674549 6.113788 6.288839 25 H 3.369419 4.845523 4.273570 6.381584 5.782527 26 H 4.048743 3.890269 3.224094 5.085182 5.289132 27 H 3.261561 3.621742 2.701200 5.218334 4.475977 28 H 1.088157 4.974729 5.279203 6.791678 4.918078 29 H 1.086500 3.678291 4.061595 5.545354 3.277538 30 H 1.088041 4.296922 5.207772 5.958892 4.006753 31 H 5.476495 2.431912 1.089090 2.977869 3.281629 32 H 4.082338 2.516743 1.083917 3.944792 3.151184 33 H 4.923180 2.522530 1.085317 3.314110 4.002005 34 H 6.434786 2.467936 3.079074 1.088643 3.313950 35 H 6.184931 2.486139 3.174234 1.089154 4.056012 36 H 6.148759 2.574324 3.983836 1.084713 3.430898 37 H 4.232617 2.546049 4.016552 3.418984 1.085464 38 H 3.202672 2.496676 3.255431 4.065903 1.086647 39 H 4.850569 2.461279 3.153392 3.287911 1.088896 40 H 7.190798 7.534047 9.300946 7.739148 7.569427 41 H 6.926394 7.159839 8.986258 7.424235 6.780498 42 H 7.684129 7.159607 9.013610 7.005933 7.134230 16 17 18 19 20 16 C 0.000000 17 H 4.537018 0.000000 18 H 2.596227 2.411792 0.000000 19 H 2.614588 4.836795 4.114115 0.000000 20 H 4.550137 4.269283 4.835908 2.415693 0.000000 21 H 6.182690 3.314630 5.136915 4.954032 3.000135 22 H 7.912677 6.710845 7.974958 5.596650 3.394606 23 H 6.336552 5.887293 6.720719 3.958369 2.013589 24 H 6.791030 5.731898 6.857503 4.540826 2.322382 25 H 9.265314 6.814293 8.651744 7.346339 4.975134 26 H 8.940899 6.004660 8.029071 7.246430 4.856624 27 H 9.165681 5.984858 8.088471 7.658397 5.365422 28 H 7.643222 6.061095 7.349997 5.940851 4.170617 29 H 7.366823 4.947500 6.515345 6.172145 4.477581 30 H 6.001592 4.671989 5.687476 4.613996 3.231247 31 H 9.281756 4.914762 7.316867 8.705961 6.871131 32 H 9.096832 5.160185 7.479830 8.157275 6.133502 33 H 9.075004 5.104253 7.466925 8.061207 5.963369 34 H 7.862822 3.397255 5.576429 7.911702 6.645003 35 H 7.424772 3.377407 5.494612 7.108105 5.691725 36 H 6.246736 2.042601 4.012803 6.467592 5.549478 37 H 5.937680 2.296433 3.973632 6.093313 5.241477 38 H 7.123351 3.656501 5.502822 6.716420 5.369689 39 H 7.632781 3.527348 5.527659 7.650372 6.443433 40 H 1.077741 5.366285 3.612430 2.249737 4.529961 41 H 1.079566 4.828467 2.820566 3.203337 5.076138 42 H 1.078705 4.642545 2.462789 3.468631 5.266832 21 22 23 24 25 21 H 0.000000 22 H 4.088541 0.000000 23 H 3.932736 1.737149 0.000000 24 H 3.001489 1.743356 1.768747 0.000000 25 H 4.200016 2.499540 3.839132 3.541336 0.000000 26 H 3.098910 3.251069 4.352715 3.423136 1.748194 27 H 3.857039 3.884472 4.787907 4.465244 1.743800 28 H 4.851518 3.274806 3.166798 4.249235 3.228602 29 H 4.366550 4.381921 4.199887 4.906004 3.712378 30 H 4.258778 3.954534 3.113692 4.240068 4.350838 31 H 4.296109 6.931890 7.313387 6.712641 5.292395 32 H 4.034466 5.670901 6.173527 5.820047 3.837539 33 H 3.289945 5.549933 6.172585 5.330064 3.939630 34 H 4.119633 7.880420 7.777611 7.094117 6.980784 35 H 2.925806 6.873953 6.838436 5.863181 6.274721 36 H 3.459193 7.446032 7.018329 6.390500 7.117514 37 H 4.337570 6.957133 6.312046 6.527050 6.506642 38 H 4.387913 6.201687 5.879103 6.190303 5.317780 39 H 4.857853 7.512359 7.245051 7.254908 6.467754 40 H 6.538468 7.824793 6.192811 6.693562 9.430176 41 H 6.759307 8.334271 6.722624 7.385139 9.596261 42 H 6.520768 8.660406 7.157401 7.412929 9.927605 26 27 28 29 30 26 H 0.000000 27 H 1.754883 0.000000 28 H 4.342304 3.510141 0.000000 29 H 4.276715 3.111263 1.749752 0.000000 30 H 4.918095 4.285534 1.752274 1.755086 0.000000 31 H 4.208906 3.663170 6.247429 4.898168 6.106672 32 H 3.209287 2.114875 4.701521 3.480754 4.886767 33 H 2.582266 2.585526 5.584269 4.645903 5.672743 34 H 5.686016 5.632252 7.434297 6.043979 6.671396 35 H 4.785907 5.254804 7.139850 6.073552 6.448269 36 H 5.889620 6.068524 7.206271 5.989220 6.142907 37 H 6.051072 5.363059 5.268803 3.734487 4.037563 38 H 5.148366 4.063652 4.112970 2.390667 3.376996 39 H 5.894445 4.985463 5.794718 4.085867 5.013469 40 H 9.188527 9.525112 7.840442 7.796945 6.298481 41 H 9.396807 9.431435 7.653970 7.324696 5.959367 42 H 9.439063 9.735307 8.502481 8.101838 6.853243 31 32 33 34 35 31 H 0.000000 32 H 1.745285 0.000000 33 H 1.748113 1.758544 0.000000 34 H 2.685482 4.023929 3.527196 0.000000 35 H 3.241596 4.228387 3.140932 1.747827 0.000000 36 H 4.008349 4.887681 4.350033 1.745868 1.748953 37 H 4.259522 4.207654 4.923282 3.702256 4.415316 38 H 3.664276 3.011882 4.222904 4.286440 4.902104 39 H 3.039634 3.283646 4.202866 3.109973 4.268486 40 H 9.959343 9.671990 9.591413 8.655099 8.056432 41 H 9.540813 9.294513 9.466420 8.204068 7.965160 42 H 9.505807 9.512055 9.373077 7.814469 7.391755 36 37 38 39 40 36 H 0.000000 37 H 3.379557 0.000000 38 H 4.443909 1.749049 0.000000 39 H 3.662861 1.749247 1.747065 0.000000 40 H 7.029850 6.789653 7.836290 8.477027 0.000000 41 H 6.677088 5.857579 7.039169 7.595241 1.768405 42 H 6.133000 6.262018 7.611596 7.895312 1.759216 41 42 41 H 0.000000 42 H 1.774037 0.000000 Interatomic angles: C1-C2-N3=121.5427 C2-N3-C4=119.1134 N3-C4-C5=121.5096 C2-C1-C6=121.4872 C1-C6-C7=123.0751 C6-C7-Si8=113.6202 C7-Si8-C9=112.3329 C7-Si8-C10=111.7329 C9-Si8-C10=103.8224 C7-Si8-C11=109.1627 C9-Si8-C11=108.8457 C10-Si8-C11=110.8395 C6-C7-Si12=113.8942 Si8-C7-Si12=114.5655 C7-Si12-C13=114.0745 C7-Si12-C14=108.9234 C13-Si12-C14=104.1609 C7-Si12-C15=111.0347 C13-Si12-C15=107.086 C14-Si12-C15=111.3904 C2-N3-C16=120.0015 C4-N3-C16=120.8731 C2-C1-H17=117.2681 C6-C1-H17=121.2446 C1-C2-H18=121.6282 N3-C2-H18=116.8277 N3-C4-H19=116.9355 C5-C4-H19=121.554 C4-C5-H20=117.5375 C6-C7-H21=104.8797 Si8-C7-H21=103.7507 Si12-C7-H21=104.5865 Si8-C9-H22=107.6207 Si8-C9-H23=113.959 H22-C9-H23=106.04 Si8-C9-H24=113.4046 H22-C9-H24=106.4774 H23-C9-H24=108.8031 Si8-C10-H25=107.4387 Si8-C10-H26=112.6711 H25-C10-H26=106.9178 Si8-C10-H27=114.3943 H25-C10-H27=106.9765 H26-C10-H27=108.0377 Si8-C11-H28=109.8834 Si8-C11-H29=112.2652 H28-C11-H29=107.1454 Si8-C11-H30=112.3953 H28-C11-H30=107.2591 H29-C11-H30=107.6283 Si12-C13-H31=106.9168 Si12-C13-H32=113.4599 H31-C13-H32=106.8667 Si12-C13-H33=113.8282 H31-C13-H33=107.0177 H32-C13-H33=108.3239 Si12-C14-H34=108.6518 Si12-C14-H35=109.9534 H34-C14-H35=106.7519 Si12-C14-H36=116.976 H34-C14-H36=106.8937 H35-C14-H36=107.1307 Si12-C15-H37=115.2185 Si12-C15-H38=111.3618 H37-C15-H38=107.265 Si12-C15-H39=108.6387 H37-C15-H39=107.1216 H38-C15-H39=106.8443 N3-C16-H40=108.8182 N3-C16-H41=109.0297 H40-C16-H41=110.1152 N3-C16-H42=108.9469 H40-C16-H42=109.332 H41-C16-H42=110.5653 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.636915 -1.179904 -0.067713 2 6 0 -2.991225 -1.165942 0.095117 3 7 0 -3.698155 -0.027798 0.003436 4 6 0 -3.056694 1.119051 -0.267164 5 6 0 -1.702771 1.156089 -0.438223 6 6 0 -0.916353 -0.001123 -0.324713 7 6 0 0.600600 0.017776 -0.571397 8 14 0 1.476027 1.659611 0.044712 9 6 0 0.780361 3.211378 -0.804351 10 6 0 3.303183 1.684215 -0.401349 11 6 0 1.238546 1.825915 1.903925 12 14 0 1.508078 -1.631979 -0.048812 13 6 0 3.380902 -1.558813 -0.201717 14 6 0 0.999831 -3.015681 -1.237866 15 6 0 1.115236 -2.083380 1.740330 16 6 0 -5.176386 -0.045371 0.229640 17 1 0 -1.147099 -2.119260 0.009723 18 1 0 -3.541275 -2.060950 0.294794 19 1 0 -3.655060 2.001000 -0.348291 20 1 0 -1.263567 2.092859 -0.676768 21 1 0 0.708263 0.058619 -1.663970 22 1 0 1.565739 3.963878 -0.809654 23 1 0 -0.061553 3.659663 -0.283290 24 1 0 0.502672 3.047647 -1.843916 25 1 0 3.657036 2.705263 -0.271079 26 1 0 3.484837 1.416379 -1.439543 27 1 0 3.923181 1.053492 0.220513 28 1 0 1.633377 2.781380 2.243455 29 1 0 1.759919 1.049278 2.456633 30 1 0 0.190237 1.788781 2.192892 31 1 0 3.742544 -2.585293 -0.160834 32 1 0 3.859613 -1.024128 0.610579 33 1 0 3.728114 -1.136823 -1.139417 34 1 0 1.559796 -3.914572 -0.985723 35 1 0 1.275668 -2.749631 -2.257369 36 1 0 -0.049145 -3.291437 -1.252306 37 1 0 0.063309 -2.239917 1.957532 38 1 0 1.477215 -1.324449 2.428659 39 1 0 1.634747 -3.007711 1.988149 40 1 0 -5.593966 0.881272 -0.128809 41 1 0 -5.369544 -0.155580 1.286052 42 1 0 -5.605340 -0.867293 -0.321764 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5544238 0.3060775 0.2270626 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1418.6551488851 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -1133.65556944 A.U. after 10 cycles Convg = 0.5695D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000362207 -0.004100614 -0.000316485 2 6 -0.000134438 0.000425727 -0.000059996 3 7 0.000663488 -0.000893252 -0.000064753 4 6 -0.000091945 0.000144901 0.000127361 5 6 -0.000023907 0.000018072 -0.000445575 6 6 -0.000080039 0.006512582 0.000718537 7 6 0.000790119 -0.004798097 -0.000839710 8 14 0.000132160 -0.000277860 0.000676126 9 6 -0.000214186 0.000067078 0.000073071 10 6 -0.000061596 -0.000356816 -0.000088952 11 6 -0.000011778 0.000004883 -0.000110553 12 14 -0.000210533 0.002379548 0.000107194 13 6 -0.000181952 0.000001675 0.000012687 14 6 -0.000139261 0.000006924 -0.000137493 15 6 -0.000196918 0.000271803 0.000351592 16 6 -0.000395101 0.000588260 0.000006832 17 1 -0.000107999 -0.000083978 0.000061860 18 1 -0.000035754 -0.000148597 0.000091264 19 1 -0.000027924 0.000025098 -0.000051906 20 1 0.000246552 0.000053408 -0.000231582 21 1 0.000001821 -0.000119873 0.000197621 22 1 -0.000053302 0.000036241 -0.000110375 23 1 0.000144914 0.000092733 -0.000076668 24 1 -0.000030542 -0.000054118 0.000182962 25 1 0.000070696 0.000078241 0.000035780 26 1 -0.000100993 0.000046828 0.000010164 27 1 0.000207571 0.000036670 0.000006276 28 1 -0.000002345 -0.000001375 -0.000034204 29 1 -0.000054775 -0.000034150 0.000008520 30 1 -0.000007430 0.000104364 0.000068465 31 1 -0.000033580 -0.000002122 -0.000000473 32 1 -0.000186876 0.000098666 0.000019146 33 1 0.000122689 -0.000022284 -0.000012796 34 1 -0.000066439 0.000053573 -0.000004649 35 1 0.000000779 -0.000022613 -0.000023963 36 1 0.000099668 0.000165607 -0.000061401 37 1 0.000104623 -0.000107752 0.000043453 38 1 0.000182614 -0.000057516 -0.000125928 39 1 0.000031489 0.000057144 0.000037954 40 1 0.000098626 -0.000247525 -0.000050936 41 1 0.000138400 0.000088049 0.000029630 42 1 -0.000224388 -0.000029535 -0.000018096 ------------------------------------------------------------------- Cartesian Forces: Max 0.006512582 RMS 0.000864039 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000668( 1) 3 N 2 -0.000039( 2) 1 -0.001985( 42) 4 C 3 0.000387( 3) 2 -0.000961( 43) 1 0.000745( 82) 0 5 C 4 0.000685( 4) 3 0.000303( 44) 2 0.000141( 83) 0 6 C 1 -0.000306( 5) 2 -0.002861( 45) 3 0.000262( 84) 0 7 C 6 -0.000282( 6) 1 0.001000( 46) 2 0.000524( 85) 0 8 Si 7 -0.000114( 7) 6 -0.002988( 47) 1 -0.000556( 86) 0 9 C 8 -0.000062( 8) 7 -0.000623( 48) 6 -0.000186( 87) 0 10 C 8 0.000019( 9) 7 0.000821( 49) 6 -0.000334( 88) 0 11 C 8 -0.000083( 10) 7 -0.000274( 50) 6 0.000049( 89) 0 12 Si 7 -0.000205( 11) 6 -0.001989( 51) 1 0.010260( 90) 0 13 C 12 -0.000034( 12) 7 0.000996( 52) 6 -0.000210( 91) 0 14 C 12 0.000178( 13) 7 0.000152( 53) 6 0.001215( 92) 0 15 C 12 -0.000091( 14) 7 -0.001000( 54) 6 0.000317( 93) 0 16 C 3 -0.000034( 15) 2 -0.000975( 55) 1 -0.000927( 94) 0 17 H 1 0.000067( 16) 2 -0.000209( 56) 3 -0.000152( 95) 0 18 H 2 0.000077( 17) 1 0.000120( 57) 6 0.000256( 96) 0 19 H 4 -0.000052( 18) 3 0.000056( 58) 2 -0.000046( 97) 0 20 H 5 0.000324( 19) 4 0.000206( 59) 3 -0.000078( 98) 0 21 H 7 -0.000157( 20) 6 -0.000347( 60) 1 0.000057( 99) 0 22 H 9 0.000035( 21) 8 -0.000172( 61) 7 0.000176( 100) 0 23 H 9 -0.000055( 22) 8 0.000356( 62) 7 0.000092( 101) 0 24 H 9 -0.000028( 23) 8 0.000052( 63) 7 0.000358( 102) 0 25 H 10 0.000030( 24) 8 -0.000070( 64) 7 -0.000200( 103) 0 26 H 10 0.000052( 25) 8 -0.000064( 65) 7 -0.000178( 104) 0 27 H 10 -0.000162( 26) 8 0.000165( 66) 7 -0.000201( 105) 0 28 H 11 0.000009( 27) 8 -0.000022( 67) 7 -0.000060( 106) 0 29 H 11 0.000055( 28) 8 0.000040( 68) 7 -0.000056( 107) 0 30 H 11 0.000054( 29) 8 -0.000232( 69) 7 0.000016( 108) 0 31 H 13 0.000032( 30) 12 -0.000022( 70) 7 -0.000010( 109) 0 32 H 13 -0.000161( 31) 12 0.000072( 71) 7 0.000252( 110) 0 33 H 13 0.000052( 32) 12 -0.000004( 72) 7 0.000214( 111) 0 34 H 14 0.000050( 33) 12 0.000141( 73) 7 -0.000011( 112) 0 35 H 14 -0.000010( 34) 12 -0.000041( 74) 7 0.000047( 113) 0 36 H 14 -0.000055( 35) 12 0.000178( 75) 7 0.000319( 114) 0 37 H 15 0.000032( 36) 12 0.000123( 76) 7 -0.000262( 115) 0 38 H 15 0.000183( 37) 12 -0.000278( 77) 7 -0.000047( 116) 0 39 H 15 -0.000053( 38) 12 -0.000071( 78) 7 -0.000079( 117) 0 40 H 16 0.000012( 39) 3 -0.000108( 79) 2 -0.000512( 118) 0 41 H 16 -0.000107( 40) 3 0.000126( 80) 2 0.000216( 119) 0 42 H 16 0.000125( 41) 3 -0.000112( 81) 2 0.000350( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.010259645 RMS 0.001094138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 23 out of a maximum of 130 on scan point 19 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 15 16 18 17 19 20 21 22 23 Trust test= 2.82D-01 RLast= 4.62D-02 DXMaxT set to 5.00D-02 Eigenvalues --- -0.00290 0.00245 0.00360 0.00480 0.00688 Eigenvalues --- 0.00895 0.01620 0.02887 0.03654 0.04186 Eigenvalues --- 0.05065 0.07133 0.07721 0.07800 0.07865 Eigenvalues --- 0.08051 0.08245 0.08276 0.08324 0.08559 Eigenvalues --- 0.08900 0.09094 0.09420 0.09494 0.09916 Eigenvalues --- 0.10554 0.11658 0.13063 0.13747 0.15893 Eigenvalues --- 0.17157 0.17753 0.17877 0.18323 0.18750 Eigenvalues --- 0.18845 0.19550 0.19811 0.19975 0.20172 Eigenvalues --- 0.20652 0.21037 0.21807 0.22082 0.22827 Eigenvalues --- 0.23264 0.24465 0.26705 0.28426 0.29453 Eigenvalues --- 0.29995 0.30201 0.30298 0.30721 0.31219 Eigenvalues --- 0.31659 0.31744 0.31923 0.32384 0.32606 Eigenvalues --- 0.33119 0.33254 0.33371 0.33715 0.33922 Eigenvalues --- 0.34109 0.34224 0.34656 0.35114 0.35158 Eigenvalues --- 0.35592 0.36297 0.36406 0.37372 0.37620 Eigenvalues --- 0.38119 0.38356 0.38410 0.38421 0.38460 Eigenvalues --- 0.38490 0.38515 0.38542 0.38605 0.38623 Eigenvalues --- 0.38680 0.38835 0.39095 0.39289 0.39296 Eigenvalues --- 0.39518 0.39874 0.40189 0.40614 0.40801 Eigenvalues --- 0.41155 0.41232 0.41276 0.41316 0.41610 Eigenvalues --- 0.43072 0.43977 0.45924 0.47269 0.49119 Eigenvalues --- 0.51257 0.51784 0.53888 0.55955 0.56812 Eigenvalues --- 0.61601 0.68734 0.72958 0.78168 0.83720 Eigenvalues --- 1.09288 2.15289 3.50085 24.157531000.00000 RFO step: Lambda=-2.94063795D-03. Quartic linear search produced a step of -0.30688. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57784 -0.00067 0.00010 0.00000 0.00010 2.57794 r2 2.53782 -0.00004 -0.00004 0.00015 0.00011 2.53792 r3 2.53531 0.00039 0.00009 -0.00010 -0.00001 2.53530 r4 2.57983 0.00069 -0.00004 0.00011 0.00007 2.57990 r5 2.65557 -0.00031 -0.00019 -0.00009 -0.00028 2.65530 r6 2.90450 -0.00028 0.00014 0.00040 0.00054 2.90504 r7 3.70386 -0.00011 0.00016 0.00011 0.00027 3.70413 r8 3.59189 -0.00006 -0.00001 -0.00002 -0.00003 3.59186 r9 3.55453 0.00002 0.00000 -0.00021 -0.00021 3.55432 r10 3.55586 -0.00008 0.00001 0.00010 0.00011 3.55598 r11 3.69262 -0.00021 0.00008 -0.00028 -0.00020 3.69241 r12 3.55359 -0.00003 0.00000 0.00002 0.00002 3.55362 r13 3.57892 0.00018 0.00013 -0.00004 0.00010 3.57902 r14 3.56509 -0.00009 0.00009 0.00025 0.00034 3.56542 r15 2.82616 -0.00003 0.00000 0.00002 0.00003 2.82619 r16 2.00730 0.00007 -0.00011 -0.00015 -0.00026 2.00704 r17 2.02074 0.00008 -0.00001 0.00004 0.00003 2.02077 r18 2.01985 -0.00005 0.00001 -0.00003 -0.00002 2.01983 r19 2.00644 0.00032 0.00013 0.00024 0.00036 2.00680 r20 2.07610 -0.00016 -0.00013 -0.00018 -0.00031 2.07579 r21 2.05547 0.00004 0.00001 0.00002 0.00004 2.05550 r22 2.05388 -0.00006 -0.00002 -0.00004 -0.00006 2.05383 r23 2.05678 -0.00003 -0.00001 0.00000 -0.00001 2.05677 r24 2.05687 0.00003 0.00001 0.00005 0.00006 2.05693 r25 2.05501 0.00005 0.00001 -0.00003 -0.00002 2.05500 r26 2.04311 -0.00016 -0.00008 -0.00010 -0.00018 2.04293 r27 2.05632 0.00001 0.00000 0.00000 0.00000 2.05632 r28 2.05319 0.00005 -0.00001 0.00009 0.00009 2.05327 r29 2.05610 0.00005 0.00002 -0.00002 0.00001 2.05611 r30 2.05808 0.00003 0.00001 0.00005 0.00006 2.05814 r31 2.04831 -0.00016 -0.00006 -0.00002 -0.00008 2.04823 r32 2.05095 0.00005 0.00002 -0.00002 0.00001 2.05096 r33 2.05724 0.00005 -0.00003 0.00004 0.00001 2.05725 r34 2.05820 -0.00001 0.00000 0.00004 0.00005 2.05825 r35 2.04981 -0.00005 0.00001 -0.00008 -0.00007 2.04974 r36 2.05123 0.00003 -0.00003 -0.00008 -0.00011 2.05112 r37 2.05346 0.00018 0.00002 0.00010 0.00012 2.05358 r38 2.05772 -0.00005 -0.00001 -0.00005 -0.00006 2.05765 r39 2.03663 0.00001 0.00002 -0.00005 -0.00004 2.03660 r40 2.04008 -0.00011 0.00000 -0.00003 -0.00003 2.04006 r41 2.03846 0.00013 -0.00002 0.00008 0.00007 2.03852 a1 2.12132 -0.00199 0.00005 0.00010 0.00015 2.12147 a2 2.07892 -0.00096 0.00008 0.00015 0.00023 2.07915 a3 2.12074 0.00030 -0.00008 -0.00015 -0.00023 2.12052 a4 2.12035 -0.00286 -0.00019 -0.00036 -0.00055 2.11980 a5 2.14806 0.00100 0.00083 0.00135 0.00217 2.15024 a6 1.98305 -0.00299 -0.00140 -0.00292 -0.00432 1.97873 a7 1.96058 -0.00062 0.00005 -0.00065 -0.00061 1.95997 a8 1.95011 0.00082 0.00038 0.00174 0.00212 1.95223 a9 1.90525 -0.00027 -0.00037 -0.00088 -0.00124 1.90400 a10 1.98783 -0.00199 -0.00003 -0.00015 -0.00018 1.98765 a11 1.99098 0.00100 0.00045 0.00152 0.00197 1.99295 a12 1.90107 0.00015 -0.00005 -0.00048 -0.00053 1.90054 a13 1.93792 -0.00100 0.00001 -0.00017 -0.00016 1.93776 a14 2.09442 -0.00097 0.00016 -0.00064 -0.00049 2.09394 a15 2.04671 -0.00021 -0.00011 -0.00020 -0.00031 2.04640 a16 2.12281 0.00012 -0.00003 0.00009 0.00005 2.12286 a17 2.04091 0.00006 -0.00004 0.00009 0.00005 2.04096 a18 2.05142 0.00021 0.00012 0.00010 0.00022 2.05164 a19 1.83050 -0.00035 0.00031 0.00025 0.00056 1.83106 a20 1.87834 -0.00017 -0.00036 -0.00028 -0.00064 1.87769 a21 1.98896 0.00036 0.00010 0.00048 0.00058 1.98955 a22 1.97928 0.00005 0.00021 -0.00002 0.00019 1.97947 a23 1.87516 -0.00007 -0.00010 -0.00046 -0.00056 1.87460 a24 1.96648 -0.00006 -0.00014 0.00000 -0.00014 1.96634 a25 1.99656 0.00016 0.00027 0.00032 0.00059 1.99714 a26 1.91783 -0.00002 0.00004 0.00004 0.00008 1.91790 a27 1.95940 0.00004 0.00012 -0.00022 -0.00010 1.95930 a28 1.96167 -0.00023 -0.00019 0.00017 -0.00002 1.96165 a29 1.86605 -0.00002 -0.00024 -0.00042 -0.00067 1.86538 a30 1.98025 0.00007 0.00015 0.00019 0.00035 1.98059 a31 1.98668 0.00000 0.00007 0.00016 0.00024 1.98691 a32 1.89633 0.00014 -0.00001 0.00073 0.00072 1.89705 a33 1.91905 -0.00004 0.00014 -0.00176 -0.00162 1.91743 a34 2.04162 0.00018 -0.00003 0.00099 0.00096 2.04257 a35 2.01094 0.00012 0.00013 0.00055 0.00068 2.01162 a36 1.94363 -0.00028 0.00019 0.00027 0.00046 1.94409 a37 1.89610 -0.00007 -0.00025 -0.00059 -0.00085 1.89526 a38 1.89924 -0.00011 0.00001 -0.00007 -0.00006 1.89917 a39 1.90293 0.00013 0.00000 -0.00006 -0.00005 1.90287 a40 1.90148 -0.00011 -0.00002 0.00009 0.00006 1.90155 d1 0.01111 0.00074 -0.00017 -0.00046 -0.00063 0.01047 d2 -0.01109 0.00014 0.00003 0.00013 0.00017 -0.01092 d3 0.01224 0.00026 -0.00015 -0.00029 -0.00045 0.01180 d4 3.18689 0.00052 0.00039 0.00056 0.00095 3.18784 d6 5.24691 -0.00019 0.00034 -0.00369 -0.00335 5.24356 d7 3.21851 -0.00033 0.00022 -0.00441 -0.00419 3.21432 d8 1.07257 0.00005 0.00024 -0.00382 -0.00358 1.06898 d10 3.23352 -0.00021 -0.00008 0.00164 0.00157 3.23508 d11 1.21109 0.00121 -0.00002 0.00259 0.00257 1.21366 d12 5.34718 0.00032 -0.00036 0.00116 0.00081 5.34798 d13 3.17443 -0.00093 0.00011 -0.00151 -0.00141 3.17302 d14 3.15161 -0.00015 0.00007 -0.00038 -0.00031 3.15129 d15 3.14611 0.00026 0.00013 0.00033 0.00046 3.14657 d16 3.12440 -0.00005 -0.00016 -0.00007 -0.00023 3.12416 d17 3.11264 -0.00008 0.00008 0.00038 0.00045 3.11310 d18 8.00666 0.00006 0.00098 0.00151 0.00249 8.00915 d19 3.61294 0.00018 0.00078 0.00192 0.00270 3.61564 d20 1.56596 0.00009 0.00086 0.00182 0.00268 1.56864 d21 5.66370 0.00036 0.00060 0.00181 0.00241 5.66612 d22 2.88700 -0.00020 0.00027 0.00548 0.00574 2.89275 d23 0.83621 -0.00018 0.00047 0.00582 0.00629 0.84250 d24 4.95675 -0.00020 0.00035 0.00538 0.00573 4.96248 d25 3.23946 -0.00006 -0.00051 0.00054 0.00004 3.23950 d26 1.16022 -0.00006 -0.00062 0.00068 0.00006 1.16028 d27 5.32266 0.00002 -0.00059 0.00068 0.00009 5.32275 d28 3.41403 -0.00001 -0.00121 0.00178 0.00057 3.41460 d29 1.36232 0.00025 -0.00103 0.00201 0.00098 1.36330 d30 5.47268 0.00021 -0.00127 0.00164 0.00036 5.47305 d31 3.07393 -0.00001 -0.00579 0.01615 0.01035 3.08428 d32 1.04064 0.00005 -0.00591 0.01678 0.01087 1.05152 d33 5.18685 0.00032 -0.00599 0.01827 0.01228 5.19913 d34 1.03963 -0.00026 -0.00188 0.00709 0.00522 1.04485 d35 -1.09741 -0.00005 -0.00204 0.00669 0.00465 -1.09276 d36 3.13666 -0.00008 -0.00185 0.00711 0.00526 3.14191 d37 -2.89066 -0.00051 0.00494 -0.02113 -0.01619 -2.90684 d38 1.29597 0.00022 0.00480 -0.02048 -0.01568 1.28029 d39 -0.81149 0.00035 0.00492 -0.02073 -0.01581 -0.82730 d5 9.97226 -0.00056 0.00078 0.00099 0.00177 9.97404 d9 6.02139 0.01026 0.00000 0.00000 0.00000 6.02139 Item Value Threshold Converged? Maximum Force 0.002988 0.002500 NO RMS Force 0.000568 0.001667 YES Maximum Displacement 0.016187 0.010000 NO RMS Displacement 0.003471 0.006667 YES Predicted change in Energy=-2.762372D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.364185( 1) 3 3 N 2 1.343012( 2) 1 121.551( 42) 4 4 C 3 1.341622( 3) 2 119.126( 43) 1 0.600( 82) 0 5 5 C 4 1.365224( 4) 3 121.497( 44) 2 -0.626( 83) 0 6 6 C 1 1.405123( 5) 2 121.456( 45) 3 0.676( 84) 0 7 7 C 6 1.537282( 6) 1 123.200( 46) 2 182.650( 85) 0 8 8 Si 7 1.960139( 7) 6 113.373( 47) 1 571.470( 86) 0 9 9 C 8 1.900732( 8) 7 112.298( 48) 6 300.434( 87) 0 10 10 C 8 1.880866( 9) 7 111.854( 49) 6 184.167( 88) 0 11 11 C 8 1.881741( 10) 7 109.091( 50) 6 61.248( 89) 0 12 12 Si 7 1.953940( 11) 6 113.884( 51) 1 345.000( 90) 0 13 13 C 12 1.880493( 12) 7 114.188( 52) 6 185.357( 91) 0 14 14 C 12 1.893934( 13) 7 108.893( 53) 6 69.537( 92) 0 15 15 C 12 1.886740( 14) 7 111.026( 54) 6 306.417( 93) 0 16 16 C 3 1.495555( 15) 2 119.974( 55) 1 181.801( 94) 0 17 17 H 1 1.062078( 16) 2 117.250( 56) 3 180.556( 95) 0 18 18 H 2 1.069345( 17) 1 121.631( 57) 6 180.285( 96) 0 19 19 H 4 1.068846( 18) 3 116.938( 58) 2 179.001( 97) 0 20 20 H 5 1.061955( 19) 4 117.550( 59) 3 178.367( 98) 0 21 21 H 7 1.098460( 20) 6 104.912( 60) 1 458.890( 99) 0 22 22 H 9 1.087724( 21) 8 107.584( 61) 7 207.161(100) 0 23 23 H 9 1.086837( 22) 8 113.993( 62) 7 89.877(101) 0 24 24 H 9 1.088395( 23) 8 113.415( 63) 7 324.645(102) 0 25 25 H 10 1.088479( 24) 8 107.407( 64) 7 165.742(103) 0 26 26 H 10 1.087457( 25) 8 112.663( 65) 7 48.272(104) 0 27 27 H 10 1.081069( 26) 8 114.428( 66) 7 284.329(105) 0 28 28 H 11 1.088155( 27) 8 109.888( 67) 7 185.609(106) 0 29 29 H 11 1.086545( 28) 8 112.259( 68) 7 66.479(107) 0 30 30 H 11 1.088045( 29) 8 112.394( 69) 7 304.971(108) 0 31 31 H 13 1.089120( 30) 12 106.879( 70) 7 195.642(109) 0 32 32 H 13 1.083874( 31) 12 113.480( 71) 7 78.112(110) 0 33 33 H 13 1.085320( 32) 12 113.842( 72) 7 313.582(111) 0 34 34 H 14 1.088650( 33) 12 108.693( 73) 7 176.716(112) 0 35 35 H 14 1.089178( 34) 12 109.861( 74) 7 60.247(113) 0 36 36 H 14 1.084678( 35) 12 117.031( 75) 7 297.888(114) 0 37 37 H 15 1.085406( 36) 12 115.258( 76) 7 59.865(115) 0 38 38 H 15 1.086710( 37) 12 111.388( 77) 7 -62.611(116) 0 39 39 H 15 1.088864( 38) 12 108.590( 78) 7 180.018(117) 0 40 40 H 16 1.077721( 39) 3 108.815( 79) 2 -166.550(118) 0 41 41 H 16 1.079551( 40) 3 109.027( 80) 2 73.355(119) 0 42 42 H 16 1.078740( 41) 3 108.951( 81) 2 -47.401(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.364185 3 7 0 1.144478 0.000000 2.066931 4 6 0 2.314175 0.012276 1.409961 5 6 0 2.366038 0.012023 0.045722 6 6 0 1.198548 -0.014138 -0.733249 7 6 0 1.246746 0.044762 -2.268645 8 14 0 2.770296 -0.920368 -3.036412 9 6 0 4.436781 -0.240156 -2.425741 10 6 0 2.859140 -0.716357 -4.904069 11 6 0 2.646094 -2.738742 -2.568395 12 14 0 -0.468835 -0.322660 -3.128683 13 6 0 -0.386911 -0.409771 -5.005369 14 6 0 -1.648106 1.119051 -2.785499 15 6 0 -1.188282 -1.961392 -2.531403 16 6 0 1.103642 -0.040714 3.561374 17 1 0 -0.944161 0.009161 -0.486299 18 1 0 -0.910464 0.006205 1.925003 19 1 0 3.202839 0.028456 2.003632 20 1 0 3.324826 0.048963 -0.409371 21 1 0 1.457121 1.096729 -2.504703 22 1 0 5.177429 -0.445474 -3.195436 23 1 0 4.803880 -0.717098 -1.520766 24 1 0 4.435829 0.838167 -2.278017 25 1 0 3.844922 -1.051238 -5.221678 26 1 0 2.761027 0.320329 -5.217470 27 1 0 2.134839 -1.302070 -5.452739 28 1 0 3.535554 -3.268723 -2.903153 29 1 0 1.790898 -3.224983 -3.029688 30 1 0 2.568313 -2.885638 -1.493122 31 1 0 -1.410280 -0.334587 -5.370395 32 1 0 0.011414 -1.346711 -5.377209 33 1 0 0.172443 0.402598 -5.458249 34 1 0 -2.582587 0.938858 -3.314116 35 1 0 -1.232151 2.041374 -3.188747 36 1 0 -1.903627 1.310884 -1.748950 37 1 0 -1.375403 -2.023437 -1.464050 38 1 0 -0.544500 -2.796320 -2.794800 39 1 0 -2.140009 -2.126406 -3.034007 40 1 0 2.081902 0.202567 3.942564 41 1 0 0.817934 -1.032212 3.878757 42 1 0 0.391491 0.689564 3.912394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364185 0.000000 3 N 2.362633 1.343012 0.000000 4 C 2.709898 2.314660 1.341622 0.000000 5 C 2.366510 2.708620 2.361702 1.365224 0.000000 6 C 1.405123 2.415770 2.800737 2.416334 1.403750 7 C 2.589041 3.841073 4.337013 3.830484 2.571028 8 Si 4.212055 5.280802 5.434562 4.565972 3.245355 9 C 5.062304 5.840056 5.575037 4.391103 3.234147 10 C 5.721691 6.926678 7.214435 6.379253 5.027337 11 C 4.593384 5.474278 5.589437 4.848256 3.805095 12 Si 3.180027 4.528773 5.449889 5.334474 4.269117 13 C 5.036997 6.394438 7.247792 6.973554 5.768029 14 C 3.424549 4.603087 5.709368 5.875926 5.035343 15 C 3.415710 4.520473 5.516656 5.630002 4.813432 16 C 3.728682 2.459130 1.495555 2.469165 3.735804 17 H 1.062078 2.077454 3.298709 3.769956 3.352681 18 H 2.129465 1.069345 2.059847 3.265517 3.777194 19 H 3.778033 3.266172 2.059531 1.068846 2.129300 20 H 3.350291 3.768603 3.299755 2.081521 1.061955 21 H 3.098314 4.277185 4.711729 4.151526 2.916742 22 H 6.100412 6.913347 6.644971 5.442190 4.314896 23 H 5.089619 5.649287 5.174652 3.914049 2.988073 24 H 5.056526 5.800408 5.514896 4.334130 3.219676 25 H 6.569205 7.698190 7.843553 6.888606 5.573431 26 H 5.911672 7.144513 7.468489 6.649617 5.286990 27 H 5.998774 7.261087 7.695560 6.989730 5.658036 28 H 5.622543 6.433885 6.411203 5.555149 4.563653 29 H 4.773556 5.737068 6.065797 5.519433 4.501904 30 H 4.141564 4.804929 4.798769 4.109791 3.287156 31 H 5.562552 6.888789 7.870995 7.743715 6.611736 32 H 5.543296 6.874602 7.649358 7.294877 6.066184 33 H 5.475792 6.836478 7.598372 7.204975 5.937853 34 H 4.305180 5.425653 6.612725 6.866857 6.052803 35 H 3.981647 5.139513 6.118637 6.151567 5.246620 36 H 2.898455 3.877348 5.056709 5.427242 4.810190 37 H 2.851223 3.739645 4.786640 5.100691 4.518948 38 H 3.990839 5.041135 5.857344 5.808636 4.942326 39 H 4.278602 5.333417 6.428765 6.645492 5.861916 40 H 4.463088 3.320148 2.106608 2.550341 3.911830 41 H 4.096247 2.838582 2.110642 3.069960 4.263709 42 H 3.991940 2.668732 2.109081 3.227631 4.394206 6 7 8 9 10 6 C 0.000000 7 C 1.537282 0.000000 8 Si 2.931928 1.960139 0.000000 9 C 3.660843 3.206584 1.900732 0.000000 10 C 4.543833 3.181914 1.880866 2.976210 0.000000 11 C 3.589794 3.129843 1.881741 3.077311 3.096902 12 Si 2.934869 1.953940 3.295108 4.956411 3.792415 13 C 4.573972 3.219487 3.755723 5.472774 3.262071 14 C 3.687721 3.130720 4.872829 6.245216 5.307761 15 C 3.566807 3.165921 4.124209 5.883465 4.853997 16 C 4.295754 5.832402 6.861654 6.855300 8.671908 17 H 2.157018 2.824553 4.600466 5.725220 5.874366 18 H 3.393324 4.716114 6.246772 6.898021 7.833788 19 H 3.392568 4.698821 5.146785 4.605878 6.956235 20 H 2.151729 2.788429 2.854549 2.320729 4.583109 21 H 2.106878 1.098460 2.464918 3.266783 3.318117 22 H 4.698926 4.068112 2.458679 1.087724 2.892623 23 H 3.756695 3.713887 2.544399 1.086837 3.902404 24 H 3.686831 3.286309 2.538033 1.088395 3.434915 25 H 5.312709 4.083153 2.438717 2.970760 1.088479 26 H 4.760404 3.326341 2.509269 3.303944 1.087457 27 H 4.980863 3.569470 2.527477 3.948331 1.081069 28 H 4.556578 4.076815 2.473489 3.195677 3.312970 29 H 3.991746 3.400959 2.504100 4.034184 3.308724 30 H 3.270959 3.306844 2.506956 3.370390 4.052767 31 H 5.330272 4.101774 4.823674 6.547369 4.311747 32 H 4.975078 3.622900 3.643148 5.433185 2.954785 33 H 4.853059 3.384633 3.790036 5.271984 2.962688 34 H 4.676115 4.068932 5.673376 7.172922 5.905936 35 H 4.020310 3.313303 4.981435 6.158275 5.223607 36 H 3.522900 3.434822 5.336815 6.562359 6.062049 37 H 3.346128 3.435184 4.569015 6.155196 5.610129 38 H 3.876692 3.399581 3.816470 5.611002 4.512209 39 H 4.571774 4.095102 5.056246 6.868923 5.520586 40 H 4.763455 6.269092 7.102181 6.804173 8.928126 41 H 4.738348 6.255743 7.186361 7.312326 9.022435 42 H 4.767445 6.273155 7.519075 7.576325 9.262609 11 12 13 14 15 11 C 0.000000 12 Si 3.981728 0.000000 13 C 4.534541 1.880493 0.000000 14 C 5.776665 1.893934 2.975858 0.000000 15 C 3.912554 1.886740 3.028239 3.124921 0.000000 16 C 6.872597 6.878157 8.703278 7.014269 6.787035 17 H 4.977552 2.705224 4.572530 2.648343 2.850460 18 H 6.354090 5.083594 6.962557 4.896057 4.879362 19 H 5.373154 6.320216 7.886980 6.903394 6.618760 20 H 3.590733 4.682374 5.925422 5.614368 5.377052 21 H 4.016037 2.472513 3.453017 3.117977 4.043634 22 H 3.472739 5.647994 5.851411 7.014536 6.577326 23 H 3.136975 5.526527 6.259491 6.826355 6.202876 24 H 4.010206 5.111446 5.679315 6.111522 6.287476 25 H 3.365229 4.849738 4.285637 6.388935 5.779196 26 H 4.048298 3.899804 3.238448 5.098322 5.293226 27 H 3.262645 3.624858 2.712113 5.223664 4.473483 28 H 1.088155 4.976472 5.289485 6.792403 4.915480 29 H 1.086545 3.679629 4.070822 5.545900 3.274212 30 H 1.088045 4.297462 5.215280 5.957010 4.005530 31 H 5.485011 2.431407 1.089120 2.975115 3.279582 32 H 4.094963 2.516980 1.083874 3.943469 3.148923 33 H 4.933378 2.522720 1.085320 3.312294 4.000806 34 H 6.435833 2.468555 3.082229 1.088650 3.311824 35 H 6.186689 2.484938 3.165859 1.089178 4.056619 36 H 6.145806 2.575026 3.983133 1.084678 3.439730 37 H 4.231274 2.546666 4.015218 3.419916 1.085406 38 H 3.199135 2.497238 3.256849 4.067943 1.086710 39 H 4.847529 2.460749 3.147453 3.291916 1.088864 40 H 7.166743 7.535559 9.302446 7.747241 7.568954 41 H 6.915215 7.159850 8.987035 7.424392 6.780740 42 H 7.670538 7.165299 9.018921 7.014712 7.144632 16 17 18 19 20 16 C 0.000000 17 H 4.536479 0.000000 18 H 2.595483 2.411539 0.000000 19 H 2.614952 4.837121 4.114115 0.000000 20 H 4.550661 4.269866 4.836198 2.416171 0.000000 21 H 6.181910 3.320077 5.139746 4.951143 2.996089 22 H 7.900256 6.709693 7.967769 5.581569 3.382124 23 H 6.322769 5.885368 6.711946 3.942152 2.002411 24 H 6.780441 5.730776 6.851305 4.528621 2.312792 25 H 9.256230 6.817887 8.649100 7.333697 4.963793 26 H 8.941218 6.017410 8.037004 7.240490 4.848641 27 H 9.160165 5.988748 8.088049 7.649078 5.355084 28 H 7.623933 6.054218 7.335074 5.921033 4.155767 29 H 7.352141 4.940553 6.502837 6.157333 4.465167 30 H 5.982205 4.661655 5.669940 4.595852 3.218495 31 H 9.283462 4.918316 7.320437 8.705685 6.868777 32 H 9.099277 5.164544 7.483484 8.158007 6.132374 33 H 9.078395 5.110957 7.472765 8.062440 5.962696 34 H 7.862582 3.397841 5.578011 7.910653 6.642814 35 H 7.440104 3.393531 5.513242 7.119113 5.697426 36 H 6.250602 2.051669 4.023244 6.465485 5.542891 37 H 5.944051 2.296393 3.977599 6.098802 5.243981 38 H 7.121144 3.655083 5.501328 6.711696 5.362610 39 H 7.640054 3.532919 5.536387 7.652925 6.440913 40 H 1.077721 5.367428 3.614327 2.246391 4.528553 41 H 1.079551 4.821115 2.807637 3.213859 5.083453 42 H 1.078740 4.647086 2.472203 3.461808 5.262364 21 22 23 24 25 21 H 0.000000 22 H 4.086097 0.000000 23 H 3.931781 1.737193 0.000000 24 H 2.998490 1.743377 1.768542 0.000000 25 H 4.206818 2.499636 3.837708 3.547417 0.000000 26 H 3.108388 3.242541 4.349152 3.422500 1.748154 27 H 3.860629 3.884138 4.788151 4.466994 1.743758 28 H 4.851373 3.279012 3.167087 4.250628 3.223121 29 H 4.366258 4.384260 4.200523 4.906104 3.707965 30 H 4.256441 3.957241 3.114657 4.239150 4.347055 31 H 4.299168 6.938347 7.319956 6.716781 5.305927 32 H 4.038782 5.679795 6.183551 5.827017 3.848023 33 H 3.294791 5.557826 6.181238 5.336671 3.956856 34 H 4.123022 7.883419 7.779344 7.095195 6.993723 35 H 2.931288 6.875112 6.842879 5.865418 6.282812 36 H 3.451326 7.437638 7.011094 6.379034 7.119360 37 H 4.340689 6.958971 6.316113 6.528532 6.505132 38 H 4.387080 6.198988 5.878052 6.187102 5.310563 39 H 4.858817 7.509760 7.245250 7.252714 6.462298 40 H 6.538893 7.807259 6.172757 6.681361 9.416136 41 H 6.759402 8.330286 6.718774 7.381961 9.590670 42 H 6.517705 8.643770 7.139125 7.395940 9.919065 26 27 28 29 30 26 H 0.000000 27 H 1.754890 0.000000 28 H 4.340190 3.511427 0.000000 29 H 4.277473 3.112406 1.749785 0.000000 30 H 4.917940 4.286509 1.752284 1.755153 0.000000 31 H 4.225175 3.675687 6.257613 4.907224 6.113127 32 H 3.219458 2.125237 4.715362 3.493612 4.898179 33 H 2.601059 2.599408 5.596216 4.655819 5.681102 34 H 5.706097 5.643543 7.436685 6.045316 6.668925 35 H 4.798247 5.257461 7.142108 6.074425 6.449350 36 H 5.896679 6.070815 7.203449 5.988648 6.137955 37 H 6.057347 5.362072 5.266807 3.731005 4.036971 38 H 5.148722 4.059099 4.108740 2.386003 3.375196 39 H 5.896963 4.980374 5.790857 4.081535 5.011892 40 H 9.185929 9.515170 7.811966 7.774643 6.270589 41 H 9.399273 9.427826 7.640796 7.313106 5.946100 42 H 9.439568 9.731988 8.485567 8.091632 6.836682 31 32 33 34 35 31 H 0.000000 32 H 1.745181 0.000000 33 H 1.748191 1.758573 0.000000 34 H 2.687797 4.026043 3.532006 0.000000 35 H 3.230559 4.220774 3.131949 1.747838 0.000000 36 H 4.008221 4.888196 4.346717 1.746177 1.748574 37 H 4.255933 4.206428 4.922916 3.695298 4.417894 38 H 3.666524 3.013178 4.223866 4.286612 4.902177 39 H 3.033452 3.275232 4.197647 3.109691 4.268318 40 H 9.960677 9.671884 9.594859 8.657885 8.075874 41 H 9.539311 9.296359 9.468634 8.196712 7.974923 42 H 9.511332 9.517751 9.377594 7.818550 7.408765 36 37 38 39 40 36 H 0.000000 37 H 3.387903 0.000000 38 H 4.450860 1.748898 0.000000 39 H 3.677256 1.749283 1.746899 0.000000 40 H 7.036060 6.792608 7.828370 8.480636 0.000000 41 H 6.675933 5.859935 7.035956 7.598223 1.768153 42 H 6.140392 6.276021 7.616687 7.911426 1.759422 41 42 41 H 0.000000 42 H 1.774119 0.000000 Interatomic angles: C1-C2-N3=121.5512 C2-N3-C4=119.1264 N3-C4-C5=121.4966 C2-C1-C6=121.4557 C1-C6-C7=123.1996 C6-C7-Si8=113.3729 C7-Si8-C9=112.2982 C7-Si8-C10=111.8543 C9-Si8-C10=103.8154 C7-Si8-C11=109.0914 C9-Si8-C11=108.8916 C10-Si8-C11=110.7873 C6-C7-Si12=113.8838 Si8-C7-Si12=114.6741 C7-Si12-C13=114.1875 C7-Si12-C14=108.8929 C13-Si12-C14=104.0769 C7-Si12-C15=111.0257 C13-Si12-C15=106.996 C14-Si12-C15=111.492 C2-N3-C16=119.9737 C4-N3-C16=120.8888 C2-C1-H17=117.25 C6-C1-H17=121.2941 C1-C2-H18=121.6312 N3-C2-H18=116.8165 N3-C4-H19=116.9384 C5-C4-H19=121.5639 C4-C5-H20=117.5501 C6-C7-H21=104.9118 Si8-C7-H21=103.7983 Si12-C7-H21=104.6935 Si8-C9-H22=107.5839 Si8-C9-H23=113.9925 H22-C9-H23=106.0447 Si8-C9-H24=113.4155 H22-C9-H24=106.4783 H23-C9-H24=108.7872 Si8-C10-H25=107.4066 Si8-C10-H26=112.6632 H25-C10-H26=106.9126 Si8-C10-H27=114.4279 H25-C10-H27=106.9774 H26-C10-H27=108.046 Si8-C11-H28=109.8878 Si8-C11-H29=112.2594 H28-C11-H29=107.1451 Si8-C11-H30=112.3942 H28-C11-H30=107.2598 H29-C11-H30=107.6308 Si12-C13-H31=106.8786 Si12-C13-H32=113.4797 H31-C13-H32=106.8585 Si12-C13-H33=113.8417 H31-C13-H33=107.0222 H32-C13-H33=108.3294 Si12-C14-H34=108.6929 Si12-C14-H35=109.8606 H34-C14-H35=106.7506 Si12-C14-H36=117.0309 H34-C14-H36=106.923 H35-C14-H36=107.0979 Si12-C15-H37=115.2576 Si12-C15-H38=111.3884 H37-C15-H38=107.2512 Si12-C15-H39=108.5901 H37-C15-H39=107.1312 H38-C15-H39=106.8273 N3-C16-H40=108.8146 N3-C16-H41=109.0266 H40-C16-H41=110.0944 N3-C16-H42=108.9506 H40-C16-H42=109.3497 H41-C16-H42=110.5714 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.633151 -1.186022 -0.065325 2 6 0 -2.987510 -1.172797 0.097582 3 7 0 -3.695534 -0.035441 0.003750 4 6 0 -3.055331 1.111739 -0.268410 5 6 0 -1.701358 1.149783 -0.439130 6 6 0 -0.914324 -0.006982 -0.325172 7 6 0 0.602541 0.016599 -0.573770 8 14 0 1.466314 1.664013 0.044346 9 6 0 0.763721 3.210510 -0.808585 10 6 0 3.295343 1.701992 -0.392541 11 6 0 1.220030 1.828205 1.902661 12 14 0 1.515780 -1.629380 -0.049720 13 6 0 3.388615 -1.553122 -0.201130 14 6 0 1.013484 -3.014824 -1.239355 15 6 0 1.125080 -2.079827 1.740319 16 6 0 -5.173979 -0.054970 0.228480 17 1 0 -1.142919 -2.124824 0.014259 18 1 0 -3.536802 -2.067701 0.299875 19 1 0 -3.654688 1.992826 -0.351402 20 1 0 -1.262619 2.086749 -0.678612 21 1 0 0.709319 0.058782 -1.666214 22 1 0 1.545708 3.966557 -0.814193 23 1 0 -0.081073 3.655969 -0.289831 24 1 0 0.488243 3.043567 -1.848223 25 1 0 3.641765 2.724690 -0.255181 26 1 0 3.483521 1.441066 -1.431323 27 1 0 3.916580 1.072136 0.228794 28 1 0 1.607657 2.785881 2.244252 29 1 0 1.743817 1.054450 2.457216 30 1 0 0.170754 1.784604 2.187197 31 1 0 3.751276 -2.579244 -0.159506 32 1 0 3.866112 -1.017771 0.611384 33 1 0 3.736125 -1.131108 -1.138713 34 1 0 1.568263 -3.915072 -0.980644 35 1 0 1.299879 -2.751054 -2.256562 36 1 0 -0.036209 -3.286971 -1.264003 37 1 0 0.074518 -2.244688 1.957684 38 1 0 1.480511 -1.316795 2.427626 39 1 0 1.652377 -2.999216 1.989931 40 1 0 -5.590327 0.877299 -0.116501 41 1 0 -5.368042 -0.180170 1.283039 42 1 0 -5.603281 -0.868439 -0.335123 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5540520 0.3063936 0.2271829 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1418.7693757135 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -1133.65558308 A.U. after 9 cycles Convg = 0.4824D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000278624 -0.003994240 -0.000207992 2 6 -0.000085812 0.000297005 -0.000036383 3 7 0.000625015 -0.000888677 -0.000044589 4 6 -0.000122033 0.000148772 0.000062118 5 6 -0.000074310 0.000228961 -0.000117620 6 6 0.000297377 0.006517652 0.000472293 7 6 0.000778406 -0.005098429 -0.000708696 8 14 -0.000120072 -0.000406601 0.000460692 9 6 -0.000037526 0.000045277 -0.000141055 10 6 -0.000097229 -0.000220680 -0.000015230 11 6 0.000057896 0.000008952 -0.000063433 12 14 -0.000223799 0.002391509 0.000080794 13 6 0.000015299 0.000006004 0.000028319 14 6 -0.000093334 -0.000026722 -0.000050357 15 6 -0.000197382 0.000302753 0.000362855 16 6 -0.000419258 0.000587083 0.000004483 17 1 -0.000260813 -0.000044171 -0.000164090 18 1 -0.000041554 -0.000092475 0.000083231 19 1 -0.000027048 -0.000019629 -0.000054113 20 1 -0.000117957 0.000126855 0.000047999 21 1 -0.000066872 -0.000066844 0.000192769 22 1 -0.000022600 0.000068469 -0.000077508 23 1 0.000209085 0.000021151 -0.000169521 24 1 -0.000037506 -0.000045408 0.000145576 25 1 0.000054841 0.000067631 0.000003555 26 1 -0.000139179 0.000071661 -0.000005742 27 1 0.000002045 -0.000030162 -0.000033861 28 1 -0.000000698 -0.000009407 -0.000032542 29 1 -0.000010789 0.000006261 0.000017975 30 1 -0.000009777 0.000069986 0.000050555 31 1 -0.000005593 0.000018882 -0.000023430 32 1 -0.000065921 0.000039861 -0.000000301 33 1 0.000187438 0.000008252 -0.000034059 34 1 -0.000057029 0.000043922 0.000005535 35 1 -0.000004477 -0.000025979 -0.000043919 36 1 0.000121627 0.000090549 0.000026712 37 1 0.000074571 -0.000084568 0.000082203 38 1 0.000187366 0.000023357 -0.000143703 39 1 -0.000013653 0.000047263 0.000068128 40 1 0.000086985 -0.000243225 -0.000047434 41 1 0.000145631 0.000081457 0.000032922 42 1 -0.000212738 -0.000022308 -0.000013138 ------------------------------------------------------------------- Cartesian Forces: Max 0.006517652 RMS 0.000868602 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000083( 1) 3 N 2 -0.000166( 2) 1 -0.000231( 42) 4 C 3 -0.000263( 3) 2 -0.001140( 43) 1 0.002098( 82) 0 5 C 4 0.000062( 4) 3 -0.000506( 44) 2 0.000769( 83) 0 6 C 1 0.000392( 5) 2 0.000349( 45) 3 0.001403( 84) 0 7 C 6 -0.000070( 6) 1 -0.001862( 46) 2 0.000740( 85) 0 8 Si 7 0.000001( 7) 6 0.001109( 47) 1 0.000259( 86) 0 9 C 8 0.000052( 8) 7 0.000576( 48) 6 -0.000827( 87) 0 10 C 8 0.000030( 9) 7 -0.000382( 49) 6 -0.000777( 88) 0 11 C 8 -0.000082( 10) 7 0.000007( 50) 6 -0.000164( 89) 0 12 Si 7 -0.000625( 11) 6 -0.000811( 51) 1 0.010020( 90) 0 13 C 12 0.000032( 12) 7 -0.000597( 52) 6 0.000046( 91) 0 14 C 12 0.000072( 13) 7 -0.000189( 53) 6 0.000480( 92) 0 15 C 12 -0.000153( 14) 7 -0.000981( 54) 6 0.000723( 93) 0 16 C 3 -0.000023( 15) 2 -0.001014( 55) 1 -0.000934( 94) 0 17 H 1 0.000307( 16) 2 0.000054( 56) 3 -0.000083( 95) 0 18 H 2 0.000078( 17) 1 0.000100( 57) 6 0.000160( 96) 0 19 H 4 -0.000053( 18) 3 0.000060( 58) 2 0.000034( 97) 0 20 H 5 -0.000123( 19) 4 0.000010( 59) 3 -0.000234( 98) 0 21 H 7 -0.000118( 20) 6 -0.000358( 60) 1 -0.000097( 99) 0 22 H 9 0.000027( 21) 8 -0.000061( 61) 7 0.000192( 100) 0 23 H 9 -0.000080( 22) 8 0.000380( 62) 7 0.000338( 101) 0 24 H 9 -0.000025( 23) 8 0.000017( 63) 7 0.000292( 102) 0 25 H 10 0.000028( 24) 8 -0.000004( 64) 7 -0.000162( 103) 0 26 H 10 0.000083( 25) 8 -0.000055( 65) 7 -0.000247( 104) 0 27 H 10 0.000032( 26) 8 0.000038( 66) 7 -0.000048( 105) 0 28 H 11 0.000014( 27) 8 -0.000008( 67) 7 -0.000059( 106) 0 29 H 11 -0.000002( 28) 8 0.000000( 68) 7 -0.000041( 107) 0 30 H 11 0.000041( 29) 8 -0.000156( 69) 7 0.000019( 108) 0 31 H 13 0.000014( 30) 12 0.000039( 70) 7 0.000038( 109) 0 32 H 13 -0.000059( 31) 12 0.000042( 71) 7 0.000086( 110) 0 33 H 13 0.000117( 32) 12 -0.000012( 72) 7 0.000282( 111) 0 34 H 14 0.000039( 33) 12 0.000125( 73) 7 0.000007( 112) 0 35 H 14 -0.000007( 34) 12 -0.000049( 74) 7 0.000087( 113) 0 36 H 14 0.000013( 35) 12 -0.000018( 75) 7 0.000280( 114) 0 37 H 15 0.000073( 36) 12 0.000091( 76) 7 -0.000205( 115) 0 38 H 15 0.000128( 37) 12 -0.000406( 77) 7 -0.000059( 116) 0 39 H 15 -0.000027( 38) 12 -0.000013( 78) 7 -0.000155( 117) 0 40 H 16 0.000007( 39) 3 -0.000098( 79) 2 -0.000498( 118) 0 41 H 16 -0.000104( 40) 3 0.000131( 80) 2 0.000229( 119) 0 42 H 16 0.000121( 41) 3 -0.000099( 81) 2 0.000328( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.010019583 RMS 0.001014076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 24 out of a maximum of 130 on scan point 19 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 15 16 18 17 19 20 21 22 23 24 Trust test= 4.94D-01 RLast= 3.80D-02 DXMaxT set to 5.00D-02 Eigenvalues --- -0.00278 0.00259 0.00359 0.00443 0.00687 Eigenvalues --- 0.00897 0.01632 0.02889 0.03654 0.04187 Eigenvalues --- 0.05089 0.07161 0.07727 0.07804 0.07867 Eigenvalues --- 0.08051 0.08246 0.08277 0.08324 0.08558 Eigenvalues --- 0.08900 0.09096 0.09420 0.09501 0.09918 Eigenvalues --- 0.10555 0.11658 0.13067 0.13748 0.15894 Eigenvalues --- 0.17157 0.17754 0.17882 0.18323 0.18750 Eigenvalues --- 0.18846 0.19551 0.19813 0.19975 0.20172 Eigenvalues --- 0.20653 0.21050 0.21808 0.22083 0.22828 Eigenvalues --- 0.23265 0.24466 0.26706 0.28428 0.29453 Eigenvalues --- 0.29996 0.30201 0.30298 0.30721 0.31219 Eigenvalues --- 0.31661 0.31744 0.31924 0.32385 0.32606 Eigenvalues --- 0.33119 0.33256 0.33372 0.33716 0.33922 Eigenvalues --- 0.34109 0.34224 0.34659 0.35114 0.35158 Eigenvalues --- 0.35592 0.36309 0.36406 0.37373 0.37620 Eigenvalues --- 0.38119 0.38356 0.38410 0.38421 0.38460 Eigenvalues --- 0.38490 0.38515 0.38542 0.38605 0.38623 Eigenvalues --- 0.38680 0.38835 0.39101 0.39289 0.39296 Eigenvalues --- 0.39519 0.39878 0.40189 0.40614 0.40801 Eigenvalues --- 0.41156 0.41233 0.41277 0.41316 0.41610 Eigenvalues --- 0.43071 0.43984 0.45930 0.47269 0.49119 Eigenvalues --- 0.51258 0.51784 0.53907 0.55978 0.56851 Eigenvalues --- 0.61604 0.68770 0.73139 0.78310 0.83748 Eigenvalues --- 1.09701 2.15312 3.50192 24.157571000.00000 RFO step: Lambda=-2.79802078D-03. Quartic linear search produced a step of -0.02328. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57794 -0.00008 0.00000 -0.00024 -0.00024 2.57770 r2 2.53792 -0.00017 0.00000 0.00019 0.00018 2.53811 r3 2.53530 -0.00026 0.00000 -0.00023 -0.00023 2.53507 r4 2.57990 0.00006 0.00000 0.00012 0.00012 2.58002 r5 2.65530 0.00039 0.00001 0.00041 0.00041 2.65571 r6 2.90504 -0.00007 -0.00001 -0.00035 -0.00036 2.90468 r7 3.70413 0.00000 -0.00001 -0.00006 -0.00006 3.70406 r8 3.59186 0.00005 0.00000 -0.00012 -0.00012 3.59175 r9 3.55432 0.00003 0.00000 -0.00022 -0.00022 3.55411 r10 3.55598 -0.00008 0.00000 0.00008 0.00008 3.55606 r11 3.69241 -0.00063 0.00000 -0.00019 -0.00018 3.69223 r12 3.55362 0.00003 0.00000 0.00004 0.00004 3.55366 r13 3.57902 0.00007 0.00000 -0.00008 -0.00008 3.57894 r14 3.56542 -0.00015 -0.00001 -0.00023 -0.00024 3.56518 r15 2.82619 -0.00002 0.00000 -0.00001 -0.00001 2.82618 r16 2.00704 0.00031 0.00001 0.00020 0.00020 2.00724 r17 2.02077 0.00008 0.00000 0.00005 0.00005 2.02082 r18 2.01983 -0.00005 0.00000 -0.00004 -0.00004 2.01978 r19 2.00680 -0.00012 -0.00001 -0.00012 -0.00013 2.00668 r20 2.07579 -0.00012 0.00001 0.00006 0.00006 2.07585 r21 2.05550 0.00003 0.00000 0.00001 0.00001 2.05551 r22 2.05383 -0.00008 0.00000 0.00004 0.00005 2.05387 r23 2.05677 -0.00003 0.00000 -0.00001 -0.00001 2.05676 r24 2.05693 0.00003 0.00000 0.00009 0.00009 2.05701 r25 2.05500 0.00008 0.00000 0.00010 0.00010 2.05510 r26 2.04293 0.00003 0.00000 -0.00011 -0.00010 2.04282 r27 2.05632 0.00001 0.00000 0.00000 0.00000 2.05631 r28 2.05327 0.00000 0.00000 -0.00005 -0.00006 2.05322 r29 2.05611 0.00004 0.00000 -0.00001 -0.00001 2.05610 r30 2.05814 0.00001 0.00000 -0.00002 -0.00002 2.05811 r31 2.04823 -0.00006 0.00000 0.00004 0.00004 2.04827 r32 2.05096 0.00012 0.00000 0.00006 0.00006 2.05102 r33 2.05725 0.00004 0.00000 0.00003 0.00003 2.05728 r34 2.05825 -0.00001 0.00000 0.00000 -0.00001 2.05824 r35 2.04974 0.00001 0.00000 -0.00002 -0.00002 2.04973 r36 2.05112 0.00007 0.00000 0.00006 0.00006 2.05118 r37 2.05358 0.00013 0.00000 -0.00001 -0.00001 2.05357 r38 2.05765 -0.00003 0.00000 0.00002 0.00002 2.05768 r39 2.03660 0.00001 0.00000 -0.00005 -0.00005 2.03654 r40 2.04006 -0.00010 0.00000 -0.00003 -0.00003 2.04003 r41 2.03852 0.00012 0.00000 0.00008 0.00008 2.03860 a1 2.12147 -0.00023 0.00000 -0.00005 -0.00005 2.12142 a2 2.07915 -0.00114 -0.00001 -0.00009 -0.00009 2.07906 a3 2.12052 -0.00051 0.00001 0.00009 0.00009 2.12061 a4 2.11980 0.00035 0.00001 0.00019 0.00021 2.12001 a5 2.15024 -0.00186 -0.00005 -0.00093 -0.00098 2.14926 a6 1.97873 0.00111 0.00010 0.00101 0.00111 1.97984 a7 1.95997 0.00058 0.00001 -0.00001 0.00001 1.95998 a8 1.95223 -0.00038 -0.00005 0.00040 0.00035 1.95258 a9 1.90400 0.00001 0.00003 -0.00008 -0.00005 1.90396 a10 1.98765 -0.00081 0.00000 0.00017 0.00017 1.98782 a11 1.99295 -0.00060 -0.00005 -0.00085 -0.00089 1.99206 a12 1.90054 -0.00019 0.00001 0.00024 0.00026 1.90080 a13 1.93776 -0.00098 0.00000 -0.00029 -0.00029 1.93747 a14 2.09394 -0.00101 0.00001 -0.00072 -0.00071 2.09323 a15 2.04640 0.00005 0.00001 0.00024 0.00025 2.04665 a16 2.12286 0.00010 0.00000 0.00013 0.00013 2.12299 a17 2.04096 0.00006 0.00000 0.00012 0.00012 2.04108 a18 2.05164 0.00001 -0.00001 -0.00007 -0.00007 2.05156 a19 1.83106 -0.00036 -0.00001 -0.00010 -0.00011 1.83094 a20 1.87769 -0.00006 0.00001 0.00040 0.00041 1.87811 a21 1.98955 0.00038 -0.00001 -0.00041 -0.00042 1.98912 a22 1.97947 0.00002 0.00000 -0.00011 -0.00011 1.97936 a23 1.87460 0.00000 0.00001 -0.00048 -0.00047 1.87413 a24 1.96634 -0.00006 0.00000 -0.00045 -0.00045 1.96590 a25 1.99714 0.00004 -0.00001 0.00080 0.00078 1.99792 a26 1.91790 -0.00001 0.00000 0.00003 0.00002 1.91793 a27 1.95930 0.00000 0.00000 -0.00022 -0.00021 1.95908 a28 1.96165 -0.00016 0.00000 0.00029 0.00029 1.96193 a29 1.86538 0.00004 0.00002 0.00036 0.00037 1.86576 a30 1.98059 0.00004 -0.00001 -0.00031 -0.00032 1.98028 a31 1.98691 -0.00001 -0.00001 -0.00008 -0.00008 1.98683 a32 1.89705 0.00012 -0.00002 0.00005 0.00003 1.89708 a33 1.91743 -0.00005 0.00004 -0.00023 -0.00019 1.91724 a34 2.04257 -0.00002 -0.00002 -0.00008 -0.00010 2.04248 a35 2.01162 0.00009 -0.00002 -0.00022 -0.00024 2.01139 a36 1.94409 -0.00041 -0.00001 -0.00053 -0.00054 1.94355 a37 1.89526 -0.00001 0.00002 0.00057 0.00059 1.89585 a38 1.89917 -0.00010 0.00000 -0.00006 -0.00005 1.89912 a39 1.90287 0.00013 0.00000 -0.00002 -0.00002 1.90285 a40 1.90155 -0.00010 0.00000 0.00010 0.00010 1.90165 d1 0.01047 0.00210 0.00001 0.00065 0.00067 0.01114 d2 -0.01092 0.00077 0.00000 -0.00032 -0.00032 -0.01125 d3 0.01180 0.00140 0.00001 0.00054 0.00055 0.01235 d4 3.18784 0.00074 -0.00002 0.00050 0.00048 3.18832 d6 5.24356 -0.00083 0.00008 -0.00326 -0.00319 5.24038 d7 3.21432 -0.00078 0.00010 -0.00357 -0.00347 3.21086 d8 1.06898 -0.00016 0.00008 -0.00343 -0.00335 1.06563 d10 3.23508 0.00005 -0.00004 -0.00240 -0.00243 3.23265 d11 1.21366 0.00048 -0.00006 -0.00246 -0.00252 1.21114 d12 5.34798 0.00072 -0.00002 -0.00151 -0.00153 5.34645 d13 3.17302 -0.00093 0.00003 -0.00123 -0.00120 3.17183 d14 3.15129 -0.00008 0.00001 -0.00001 0.00000 3.15130 d15 3.14657 0.00016 -0.00001 0.00003 0.00002 3.14659 d16 3.12416 0.00003 0.00001 -0.00023 -0.00023 3.12393 d17 3.11310 -0.00023 -0.00001 -0.00073 -0.00074 3.11235 d18 8.00915 -0.00010 -0.00006 -0.00145 -0.00151 8.00764 d19 3.61564 0.00019 -0.00006 -0.00019 -0.00025 3.61538 d20 1.56864 0.00034 -0.00006 -0.00025 -0.00032 1.56833 d21 5.66612 0.00029 -0.00006 -0.00001 -0.00007 5.66605 d22 2.89275 -0.00016 -0.00013 0.01011 0.00998 2.90272 d23 0.84250 -0.00025 -0.00015 0.01067 0.01052 0.85302 d24 4.96248 -0.00005 -0.00013 0.01030 0.01017 4.97264 d25 3.23950 -0.00006 0.00000 0.00248 0.00248 3.24197 d26 1.16028 -0.00004 0.00000 0.00269 0.00269 1.16297 d27 5.32275 0.00002 0.00000 0.00272 0.00272 5.32547 d28 3.41460 0.00004 -0.00001 0.00658 0.00656 3.42117 d29 1.36330 0.00009 -0.00002 0.00639 0.00637 1.36967 d30 5.47305 0.00028 -0.00001 0.00669 0.00669 5.47973 d31 3.08428 0.00001 -0.00024 0.00939 0.00915 3.09343 d32 1.05152 0.00009 -0.00025 0.00955 0.00930 1.06081 d33 5.19913 0.00028 -0.00029 0.00970 0.00941 5.20854 d34 1.04485 -0.00021 -0.00012 -0.00105 -0.00117 1.04367 d35 -1.09276 -0.00006 -0.00011 -0.00074 -0.00085 -1.09361 d36 3.14191 -0.00015 -0.00012 -0.00094 -0.00107 3.14085 d37 -2.90684 -0.00050 0.00038 -0.02424 -0.02386 -2.93070 d38 1.28029 0.00023 0.00036 -0.02349 -0.02312 1.25717 d39 -0.82730 0.00033 0.00037 -0.02393 -0.02356 -0.85086 d5 9.97404 0.00026 -0.00004 -0.00019 -0.00023 9.97381 d9 6.02139 0.01002 0.00000 0.00000 0.00000 6.02139 Item Value Threshold Converged? Maximum Force 0.002098 0.002500 YES RMS Force 0.000440 0.001667 YES Maximum Displacement 0.023861 0.010000 NO RMS Displacement 0.004514 0.006667 YES Predicted change in Energy=-1.588169D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.364058( 1) 3 3 N 2 1.343110( 2) 1 121.548( 42) 4 4 C 3 1.341502( 3) 2 119.121( 43) 1 0.639( 82) 0 5 5 C 4 1.365286( 4) 3 121.502( 44) 2 -0.644( 83) 0 6 6 C 1 1.405341( 5) 2 121.468( 45) 3 0.707( 84) 0 7 7 C 6 1.537089( 6) 1 123.143( 46) 2 182.677( 85) 0 8 8 Si 7 1.960105( 7) 6 113.436( 47) 1 571.457( 86) 0 9 9 C 8 1.900671( 8) 7 112.298( 48) 6 300.252( 87) 0 10 10 C 8 1.880752( 9) 7 111.874( 49) 6 183.968( 88) 0 11 11 C 8 1.881783( 10) 7 109.089( 50) 6 61.056( 89) 0 12 12 Si 7 1.953843( 11) 6 113.894( 51) 1 345.000( 90) 0 13 13 C 12 1.880515( 12) 7 114.136( 52) 6 185.217( 91) 0 14 14 C 12 1.893893( 13) 7 108.908( 53) 6 69.393( 92) 0 15 15 C 12 1.886613( 14) 7 111.009( 54) 6 306.329( 93) 0 16 16 C 3 1.495552( 15) 2 119.933( 55) 1 181.732( 94) 0 17 17 H 1 1.062186( 16) 2 117.264( 56) 3 180.556( 95) 0 18 18 H 2 1.069371( 17) 1 121.639( 57) 6 180.286( 96) 0 19 19 H 4 1.068824( 18) 3 116.945( 58) 2 178.988( 97) 0 20 20 H 5 1.061887( 19) 4 117.546( 59) 3 178.325( 98) 0 21 21 H 7 1.098494( 20) 6 104.905( 60) 1 458.804( 99) 0 22 22 H 9 1.087727( 21) 8 107.608( 61) 7 207.146(100) 0 23 23 H 9 1.086862( 22) 8 113.968( 62) 7 89.859(101) 0 24 24 H 9 1.088391( 23) 8 113.409( 63) 7 324.640(102) 0 25 25 H 10 1.088524( 24) 8 107.380( 64) 7 166.314(103) 0 26 26 H 10 1.087510( 25) 8 112.638( 65) 7 48.875(104) 0 27 27 H 10 1.081014( 26) 8 114.473( 66) 7 284.912(105) 0 28 28 H 11 1.088154( 27) 8 109.889( 67) 7 185.751(106) 0 29 29 H 11 1.086516( 28) 8 112.247( 68) 7 66.633(107) 0 30 30 H 11 1.088039( 29) 8 112.411( 69) 7 305.127(108) 0 31 31 H 13 1.089107( 30) 12 106.900( 70) 7 196.018(109) 0 32 32 H 13 1.083897( 31) 12 113.461( 71) 7 78.477(110) 0 33 33 H 13 1.085352( 32) 12 113.837( 72) 7 313.965(111) 0 34 34 H 14 1.088665( 33) 12 108.695( 73) 7 177.241(112) 0 35 35 H 14 1.089175( 34) 12 109.850( 74) 7 60.780(113) 0 36 36 H 14 1.084669( 35) 12 117.025( 75) 7 298.427(114) 0 37 37 H 15 1.085440( 36) 12 115.244( 76) 7 59.798(115) 0 38 38 H 15 1.086704( 37) 12 111.357( 77) 7 -62.659(116) 0 39 39 H 15 1.088876( 38) 12 108.624( 78) 7 179.957(117) 0 40 40 H 16 1.077693( 39) 3 108.812( 79) 2 -167.917(118) 0 41 41 H 16 1.079535( 40) 3 109.026( 80) 2 72.031(119) 0 42 42 H 16 1.078783( 41) 3 108.956( 81) 2 -48.751(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.364058 3 7 0 1.144598 0.000000 2.066794 4 6 0 2.314091 0.013060 1.409723 5 6 0 2.365893 0.013229 0.045420 6 6 0 1.198575 -0.014800 -0.733610 7 6 0 1.245002 0.044743 -2.268843 8 14 0 2.766449 -0.920296 -3.040796 9 6 0 4.434585 -0.237966 -2.437224 10 6 0 2.848555 -0.719668 -4.909013 11 6 0 2.645439 -2.738067 -2.569447 12 14 0 -0.471647 -0.320926 -3.127276 13 6 0 -0.390806 -0.402783 -5.004269 14 6 0 -1.651213 1.119198 -2.778716 15 6 0 -1.189988 -1.960644 -2.531779 16 6 0 1.102751 -0.039181 3.561247 17 1 0 -0.944136 0.009161 -0.486584 18 1 0 -0.910410 0.006691 1.925006 19 1 0 3.202883 0.029432 2.003158 20 1 0 3.324585 0.051487 -0.409609 21 1 0 1.454341 1.097020 -2.504599 22 1 0 5.172939 -0.443848 -3.208973 23 1 0 4.804850 -0.713406 -1.532719 24 1 0 4.433251 0.840574 -2.291131 25 1 0 3.829951 -1.064036 -5.230195 26 1 0 2.758907 0.317679 -5.222944 27 1 0 2.116678 -1.299059 -5.454224 28 1 0 3.535186 -3.267397 -2.904467 29 1 0 1.790401 -3.226154 -3.029010 30 1 0 2.569049 -2.883499 -1.493881 31 1 0 -1.413649 -0.320160 -5.369125 32 1 0 0.001816 -1.341090 -5.378783 33 1 0 0.173580 0.407479 -5.454749 34 1 0 -2.589684 0.935333 -3.298964 35 1 0 -1.240601 2.041056 -3.188445 36 1 0 -1.898261 1.313743 -1.740628 37 1 0 -1.374418 -2.024689 -1.464041 38 1 0 -0.546531 -2.794755 -2.798513 39 1 0 -2.143017 -2.124957 -3.032167 40 1 0 2.086662 0.180207 3.942314 41 1 0 0.793570 -1.023489 3.878959 42 1 0 0.408453 0.708233 3.912097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364058 0.000000 3 N 2.362571 1.343110 0.000000 4 C 2.709706 2.314579 1.341502 0.000000 5 C 2.366366 2.708585 2.361713 1.365286 0.000000 6 C 1.405341 2.415990 2.800963 2.416408 1.403675 7 C 2.588374 3.840573 4.337031 3.830902 2.571615 8 Si 4.212675 5.282322 5.437355 4.569782 3.249099 9 C 5.065790 5.845675 5.582725 4.399831 3.241312 10 C 5.721066 6.927020 7.216875 6.383492 5.031552 11 C 4.593193 5.474287 5.589658 4.848947 3.805957 12 Si 3.178883 4.527419 5.449184 5.334440 4.269577 13 C 5.035640 6.393008 7.247043 6.973427 5.768173 14 C 3.420581 4.598008 5.705097 5.872836 5.033494 15 C 3.416153 4.520811 5.517363 5.631120 4.814812 16 C 3.728280 2.458706 1.495552 2.469641 3.736216 17 H 1.062186 2.077583 3.298884 3.769886 3.352512 18 H 2.129445 1.069371 2.059905 3.265420 3.777175 19 H 3.777826 3.266156 2.059479 1.068824 2.129214 20 H 3.350118 3.768475 3.299631 2.081476 1.061887 21 H 3.097027 4.276104 4.711373 4.151634 2.916870 22 H 6.103589 6.918736 6.652687 5.451067 4.321978 23 H 5.093600 5.655691 5.182942 3.922958 2.994500 24 H 5.060590 5.806952 5.523887 4.344185 3.227684 25 H 6.569295 7.699666 7.847888 6.895396 5.579971 26 H 5.915373 7.148502 7.473098 6.654542 5.291768 27 H 5.993032 7.256503 7.694037 6.991023 5.659531 28 H 5.622220 6.433796 6.411259 5.555602 4.564163 29 H 4.773731 5.736955 6.065670 5.519883 4.502989 30 H 4.140804 4.804413 4.798128 4.109255 3.286601 31 H 5.561331 6.887427 7.870198 7.743375 6.611610 32 H 5.543450 6.874913 7.651215 7.298230 6.070010 33 H 5.472701 6.833176 7.594901 7.201273 5.934099 34 H 4.297031 5.415263 6.603868 6.860709 6.049209 35 H 3.983865 5.141038 6.121488 6.155627 5.251358 36 H 2.891211 3.868900 5.047908 5.418524 4.802532 37 H 2.851633 3.739857 4.786607 5.100593 4.519017 38 H 3.992621 5.043445 5.860186 5.811732 4.945193 39 H 4.278084 5.332425 6.428317 6.645850 5.862905 40 H 4.464131 3.321752 2.106545 2.548269 3.910451 41 H 4.089451 2.828783 2.110614 3.079536 4.271183 42 H 3.996615 2.675992 2.109181 3.221272 4.389282 6 7 8 9 10 6 C 0.000000 7 C 1.537089 0.000000 8 Si 2.932791 1.960105 0.000000 9 C 3.663859 3.206511 1.900671 0.000000 10 C 4.544587 3.182170 1.880752 2.976117 0.000000 11 C 3.588858 3.129795 1.881783 3.077179 3.096573 12 Si 2.934790 1.953843 3.294236 4.955216 3.789106 13 C 4.573313 3.218494 3.753839 5.468206 3.256217 14 C 3.686422 3.130893 4.872778 6.244634 5.307307 15 C 3.567205 3.165421 4.122478 5.883229 4.847793 16 C 4.295995 5.832429 6.865219 6.864567 8.675033 17 H 2.157036 2.823125 4.599601 5.726840 5.871420 18 H 3.393599 4.715466 6.248023 6.903468 7.833341 19 H 3.392507 4.699312 5.151110 4.615797 6.961667 20 H 2.151578 2.789527 2.859899 2.329615 4.589763 21 H 2.106648 1.098494 2.465501 3.266279 3.320451 22 H 4.701816 4.068323 2.458958 1.087727 2.892918 23 H 3.759234 3.713379 2.544048 1.086862 3.902114 24 H 3.690619 3.286149 2.537891 1.088391 3.434956 25 H 5.314538 4.084233 2.438270 2.974670 1.088524 26 H 4.764378 3.330633 2.508865 3.298010 1.087510 27 H 4.977593 3.565427 2.527903 3.949797 1.081014 28 H 4.555410 4.076669 2.473546 3.194477 3.313698 29 H 3.991480 3.402070 2.503956 4.033756 3.307050 30 H 3.268890 3.305792 2.507206 3.371789 4.052581 31 H 5.329630 4.100405 4.822292 6.542525 4.305542 32 H 4.976838 3.624606 3.645058 5.433148 2.951402 33 H 4.849545 3.380757 3.783269 5.261009 2.953604 34 H 4.672762 4.069289 5.674343 7.173533 5.908107 35 H 4.025213 3.318004 4.984762 6.161656 5.225241 36 H 3.517031 3.430667 5.333000 6.557285 6.058522 37 H 3.345666 3.433893 4.566468 6.154997 5.603965 38 H 3.877804 3.398954 3.814202 5.610634 4.504088 39 H 4.571910 4.094989 5.055110 6.868736 5.514814 40 H 4.763505 6.269387 7.101904 6.810735 8.929515 41 H 4.738910 6.256228 7.196243 7.332680 9.030157 42 H 4.767564 6.272484 7.520305 7.577526 9.263098 11 12 13 14 15 11 C 0.000000 12 Si 3.983713 0.000000 13 C 4.538799 1.880515 0.000000 14 C 5.777847 1.893893 2.976263 0.000000 15 C 3.913605 1.886613 3.029659 3.123961 0.000000 16 C 6.873811 6.877096 8.702355 7.008658 6.787756 17 H 4.977010 2.702861 4.570049 2.643106 2.850157 18 H 6.354358 5.081869 6.960783 4.889934 4.879703 19 H 5.373873 6.320307 7.887043 6.900447 6.619922 20 H 3.592736 4.683565 5.926330 5.613487 5.379000 21 H 4.016318 2.471381 3.449974 3.117708 4.042589 22 H 3.472850 5.646515 5.846369 7.014078 6.576177 23 H 3.136418 5.526126 6.256435 6.825811 6.204177 24 H 4.010039 5.109427 5.672617 6.110326 6.286936 25 H 3.359320 4.845433 4.278211 6.389008 5.769328 26 H 4.048643 3.903347 3.238453 5.105473 5.294044 27 H 3.266844 3.615364 2.700601 5.215680 4.462334 28 H 1.088154 4.978558 5.294204 6.793878 4.916683 29 H 1.086516 3.683323 4.078080 5.548824 3.275893 30 H 1.088039 4.298905 5.218957 5.956760 4.007399 31 H 5.491872 2.431718 1.089107 2.972946 3.285079 32 H 4.102762 2.516781 1.083897 3.942825 3.147964 33 H 4.932496 2.522701 1.085352 3.316258 4.001385 34 H 6.436814 2.468551 3.087666 1.088665 3.306721 35 H 6.190677 2.484752 3.160968 1.089175 4.055536 36 H 6.144047 2.574910 3.983746 1.084669 3.442264 37 H 4.229667 2.546401 4.016378 3.418920 1.085440 38 H 3.200680 2.496703 3.257475 4.066909 1.086704 39 H 4.849672 2.461108 3.150446 3.290996 1.088876 40 H 7.157624 7.534930 9.301562 7.747622 7.565286 41 H 6.924676 7.154139 8.983305 7.408961 6.775715 42 H 7.674080 7.168439 9.020796 7.012710 7.155519 16 17 18 19 20 16 C 0.000000 17 H 4.536190 0.000000 18 H 2.594650 2.411827 0.000000 19 H 2.615895 4.837044 4.114099 0.000000 20 H 4.551094 4.269624 4.836074 2.415935 0.000000 21 H 6.181348 3.317908 5.138314 4.951467 2.996654 22 H 7.909871 6.710828 7.972945 5.592086 3.390901 23 H 6.333135 5.887897 6.718526 3.952282 2.009384 24 H 6.790916 5.732707 6.857543 4.540119 2.322053 25 H 9.261609 6.815093 8.649530 7.342362 4.973715 26 H 8.946072 6.020034 8.040758 7.245464 4.853766 27 H 9.159370 5.979754 8.082158 7.652272 5.360145 28 H 7.625194 6.053620 7.335311 5.921511 4.157363 29 H 7.352628 4.940535 6.502918 6.157651 4.467428 30 H 5.982850 4.660965 5.669975 4.595236 3.218792 31 H 9.282389 4.916106 7.318772 8.705466 6.869190 32 H 9.101163 5.162520 7.482914 8.161999 6.137814 33 H 9.074747 5.107896 7.469702 8.058534 5.958943 34 H 7.851512 3.387492 5.565267 7.904871 6.641395 35 H 7.441574 3.393602 5.513170 7.123477 5.702739 36 H 6.240701 2.045706 4.015109 6.456552 5.535614 37 H 5.944083 2.297197 3.978372 6.098571 5.244327 38 H 7.124595 3.655824 5.503829 6.714922 5.365956 39 H 7.639279 3.531539 5.535052 7.653400 6.442778 40 H 1.077693 5.369369 3.616916 2.242545 4.526395 41 H 1.079535 4.810817 2.789759 3.229870 5.094450 42 H 1.078783 4.654739 2.485980 3.451617 5.254739 21 22 23 24 25 21 H 0.000000 22 H 4.086366 0.000000 23 H 3.930407 1.737233 0.000000 24 H 2.997539 1.743362 1.768652 0.000000 25 H 4.212191 2.504712 3.839882 3.553816 0.000000 26 H 3.114267 3.234741 4.343590 3.416485 1.748235 27 H 3.857482 3.887578 4.790350 4.466508 1.743769 28 H 4.851592 3.278320 3.164903 4.249486 3.217250 29 H 4.367811 4.383512 4.199964 4.905854 3.698613 30 H 4.255426 3.959000 3.116026 4.240234 4.342851 31 H 4.294097 6.932870 7.317266 6.708769 5.297923 32 H 4.039201 5.679228 6.185090 5.825021 3.841023 33 H 3.289255 5.546337 6.171496 5.323612 3.947763 34 H 4.124475 7.884703 7.779273 7.095514 6.995630 35 H 2.936249 6.878129 6.846602 5.868468 6.286560 36 H 3.445368 7.432834 7.006015 6.372989 7.116412 37 H 4.339322 6.957854 6.317241 6.528617 6.495555 38 H 4.385862 6.197384 5.879755 6.186379 5.297363 39 H 4.858029 7.508701 7.246632 7.251952 6.452381 40 H 6.542405 7.813799 6.177627 6.693161 9.419241 41 H 6.758920 8.351864 6.743350 7.402164 9.601976 42 H 6.512989 8.645071 7.141105 7.395712 9.921143 26 27 28 29 30 26 H 0.000000 27 H 1.754933 0.000000 28 H 4.339437 3.519628 0.000000 29 H 4.279031 3.114774 1.749711 0.000000 30 H 4.918282 4.289452 1.752299 1.755086 0.000000 31 H 4.223557 3.664518 6.265118 4.918015 6.119648 32 H 3.221390 2.116625 4.724151 3.503418 4.905321 33 H 2.597251 2.586098 5.595449 4.658499 5.679549 34 H 5.717571 5.638040 7.438588 6.047809 6.667407 35 H 4.806795 5.249899 7.146220 6.079136 6.452613 36 H 5.899821 6.061127 7.201646 5.989726 6.134702 37 H 6.058088 5.351248 5.265298 3.729440 4.036010 38 H 5.146944 4.047541 4.110356 2.387568 3.378871 39 H 5.898715 4.969252 5.793398 4.084656 5.014506 40 H 9.190906 9.512310 7.801449 7.764690 6.258690 41 H 9.407758 9.430528 7.652872 7.318841 5.956456 42 H 9.440664 9.730119 8.488088 8.097416 6.840563 31 32 33 34 35 31 H 0.000000 32 H 1.745259 0.000000 33 H 1.748167 1.758627 0.000000 34 H 2.691633 4.027855 3.544244 0.000000 35 H 3.218797 4.216644 3.131232 1.747817 0.000000 36 H 4.008800 4.888210 4.348394 1.746331 1.748621 37 H 4.261061 4.205536 4.923159 3.688569 4.418344 38 H 3.671997 3.011913 4.222376 4.282345 4.900903 39 H 3.041487 3.274349 4.201042 3.104201 4.265494 40 H 9.960192 9.671803 9.592513 8.653007 8.085861 41 H 9.533810 9.296964 9.463095 8.173492 7.967276 42 H 9.514133 9.522895 9.374616 7.812797 7.410364 36 37 38 39 40 36 H 0.000000 37 H 3.390581 0.000000 38 H 4.452645 1.749061 0.000000 39 H 3.681391 1.749233 1.746995 0.000000 40 H 7.032804 6.787438 7.824502 8.476281 0.000000 41 H 6.654951 5.852369 7.037178 7.589495 1.767762 42 H 6.135216 6.288907 7.629889 7.922107 1.759576 41 42 41 H 0.000000 42 H 1.774338 0.000000 Interatomic angles: C1-C2-N3=121.5482 C2-N3-C4=119.1211 N3-C4-C5=121.502 C2-C1-C6=121.4675 C1-C6-C7=123.1435 C6-C7-Si8=113.4363 C7-Si8-C9=112.2985 C7-Si8-C10=111.8744 C9-Si8-C10=103.8176 C7-Si8-C11=109.0886 C9-Si8-C11=108.8856 C10-Si8-C11=110.7728 C6-C7-Si12=113.8935 Si8-C7-Si12=114.6327 C7-Si12-C13=114.1364 C7-Si12-C14=108.9076 C13-Si12-C14=104.0976 C7-Si12-C15=111.009 C13-Si12-C15=107.0729 C14-Si12-C15=111.4479 C2-N3-C16=119.933 C4-N3-C16=120.9367 C2-C1-H17=117.2644 C6-C1-H17=121.2679 C1-C2-H18=121.6386 N3-C2-H18=116.8119 N3-C4-H19=116.9452 C5-C4-H19=121.5518 C4-C5-H20=117.546 C6-C7-H21=104.9053 Si8-C7-H21=103.8382 Si12-C7-H21=104.6208 Si8-C9-H22=107.6077 Si8-C9-H23=113.9684 H22-C9-H23=106.0463 Si8-C9-H24=113.4092 H22-C9-H24=106.4771 H23-C9-H24=108.7957 Si8-C10-H25=107.3799 Si8-C10-H26=112.6375 H25-C10-H26=106.9128 Si8-C10-H27=114.4727 H25-C10-H27=106.9791 H26-C10-H27=108.05 Si8-C11-H28=109.8892 Si8-C11-H29=112.2471 H28-C11-H29=107.1407 Si8-C11-H30=112.4105 H28-C11-H30=107.2618 H29-C11-H30=107.6273 Si12-C13-H31=106.9 Si12-C13-H32=113.4615 H31-C13-H32=106.8647 Si12-C13-H33=113.8369 H31-C13-H33=107.0188 H32-C13-H33=108.3303 Si12-C14-H34=108.6946 Si12-C14-H35=109.8498 H34-C14-H35=106.7478 Si12-C14-H36=117.0252 H34-C14-H36=106.9362 H35-C14-H36=107.1028 Si12-C15-H37=115.244 Si12-C15-H38=111.3573 H37-C15-H38=107.2636 Si12-C15-H39=108.6239 H37-C15-H39=107.1235 H38-C15-H39=106.8354 N3-C16-H40=108.8115 N3-C16-H41=109.0255 H40-C16-H41=110.0615 N3-C16-H42=108.9563 H40-C16-H42=109.3627 H41-C16-H42=110.5897 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.634552 -1.183011 -0.064364 2 6 0 -2.988781 -1.169199 0.098506 3 7 0 -3.696345 -0.031474 0.004291 4 6 0 -3.055677 1.115043 -0.268967 5 6 0 -1.701672 1.152372 -0.440093 6 6 0 -0.914818 -0.004209 -0.323968 7 6 0 0.601836 0.016845 -0.572888 8 14 0 1.470418 1.661976 0.044464 9 6 0 0.775228 3.209714 -0.812139 10 6 0 3.300485 1.692958 -0.388112 11 6 0 1.220767 1.829936 1.902035 12 14 0 1.512623 -1.630644 -0.049676 13 6 0 3.385175 -1.557065 -0.206105 14 6 0 1.004647 -3.016250 -1.236641 15 6 0 1.123599 -2.079151 1.741081 16 6 0 -5.174985 -0.051584 0.227663 17 1 0 -1.144410 -2.121960 0.015480 18 1 0 -3.538619 -2.063844 0.300601 19 1 0 -3.654473 1.996436 -0.352478 20 1 0 -1.262779 2.088790 -0.681131 21 1 0 0.708319 0.057578 -1.665451 22 1 0 1.559642 3.963251 -0.817307 23 1 0 -0.069136 3.658557 -0.295557 24 1 0 0.501295 3.042130 -1.852077 25 1 0 3.652029 2.712669 -0.241507 26 1 0 3.488947 1.439888 -1.428840 27 1 0 3.917339 1.054618 0.228820 28 1 0 1.608948 2.787745 2.242618 29 1 0 1.742742 1.056606 2.458829 30 1 0 0.170993 1.787989 2.184953 31 1 0 3.746367 -2.583952 -0.171512 32 1 0 3.865742 -1.027098 0.608158 33 1 0 3.730691 -1.130158 -1.142244 34 1 0 1.551232 -3.919922 -0.972421 35 1 0 1.297697 -2.758180 -2.253413 36 1 0 -0.047077 -3.280025 -1.265012 37 1 0 0.072804 -2.240555 1.960073 38 1 0 1.482542 -1.316528 2.427006 39 1 0 1.648257 -3.000043 1.990766 40 1 0 -5.588030 0.890040 -0.095080 41 1 0 -5.370094 -0.200679 1.278900 42 1 0 -5.606637 -0.850090 -0.355293 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5542559 0.3062821 0.2271464 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1418.7583828204 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65558927 A.U. after 10 cycles Convg = 0.6271D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000316449 -0.004205467 -0.000303110 2 6 -0.000101747 0.000366361 -0.000032411 3 7 0.000608236 -0.000906085 -0.000063993 4 6 -0.000095587 0.000155146 0.000101149 5 6 -0.000064971 0.000053378 -0.000311416 6 6 0.000105418 0.006873947 0.000652814 7 6 0.000742341 -0.005056283 -0.000846825 8 14 -0.000032403 -0.000388833 0.000594074 9 6 -0.000138343 0.000064704 -0.000040847 10 6 -0.000039058 -0.000266483 -0.000047262 11 6 0.000022599 0.000009787 -0.000080259 12 14 -0.000225275 0.002392747 0.000142416 13 6 -0.000124372 0.000030790 0.000017897 14 6 -0.000100266 0.000006101 -0.000105114 15 6 -0.000196413 0.000269704 0.000318056 16 6 -0.000373714 0.000596867 0.000008788 17 1 -0.000153125 -0.000089952 -0.000021643 18 1 -0.000036245 -0.000125837 0.000083124 19 1 -0.000026272 0.000004918 -0.000048713 20 1 0.000093634 0.000061444 -0.000103867 21 1 0.000028037 -0.000086944 0.000207452 22 1 -0.000034935 0.000052326 -0.000093089 23 1 0.000177621 0.000070682 -0.000121235 24 1 -0.000041448 -0.000049247 0.000186588 25 1 0.000072362 0.000091328 0.000020912 26 1 -0.000138799 0.000042351 0.000002875 27 1 0.000132022 -0.000026966 -0.000006483 28 1 0.000002514 -0.000000101 -0.000033694 29 1 -0.000039958 -0.000019156 0.000015431 30 1 0.000000902 0.000083635 0.000052001 31 1 -0.000019976 0.000009258 -0.000018029 32 1 -0.000136036 0.000078470 0.000009804 33 1 0.000142958 -0.000021085 -0.000017075 34 1 -0.000060639 0.000050094 -0.000006118 35 1 -0.000004233 -0.000018470 -0.000022787 36 1 0.000090026 0.000141111 -0.000052623 37 1 0.000103961 -0.000089925 0.000066700 38 1 0.000164057 -0.000022212 -0.000117891 39 1 0.000008978 0.000053422 0.000049077 40 1 0.000087254 -0.000247743 -0.000049327 41 1 0.000142752 0.000085837 0.000027766 42 1 -0.000225410 -0.000023621 -0.000013114 ------------------------------------------------------------------- Cartesian Forces: Max 0.006873947 RMS 0.000898201 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000402( 1) 3 N 2 -0.000113( 2) 1 -0.001263( 42) 4 C 3 0.000099( 3) 2 -0.001047( 43) 1 0.000952( 82) 0 5 C 4 0.000416( 4) 3 -0.000071( 44) 2 0.000241( 83) 0 6 C 1 -0.000031( 5) 2 -0.001488( 45) 3 0.000430( 84) 0 7 C 6 -0.000164( 6) 1 -0.000172( 46) 2 0.000482( 85) 0 8 Si 7 -0.000056( 7) 6 -0.001415( 47) 1 -0.000389( 86) 0 9 C 8 -0.000005( 8) 7 -0.000171( 48) 6 -0.000498( 87) 0 10 C 8 0.000014( 9) 7 0.000419( 49) 6 -0.000539( 88) 0 11 C 8 -0.000082( 10) 7 -0.000095( 50) 6 -0.000086( 89) 0 12 Si 7 -0.000341( 11) 6 -0.001468( 51) 1 0.010479( 90) 0 13 C 12 -0.000003( 12) 7 0.000404( 52) 6 -0.000192( 91) 0 14 C 12 0.000148( 13) 7 0.000065( 53) 6 0.001038( 92) 0 15 C 12 -0.000114( 14) 7 -0.000927( 54) 6 0.000501( 93) 0 16 C 3 -0.000026( 15) 2 -0.000936( 55) 1 -0.000940( 94) 0 17 H 1 0.000145( 16) 2 -0.000101( 56) 3 -0.000163( 95) 0 18 H 2 0.000074( 17) 1 0.000106( 57) 6 0.000217( 96) 0 19 H 4 -0.000049( 18) 3 0.000052( 58) 2 -0.000010( 97) 0 20 H 5 0.000131( 19) 4 0.000106( 59) 3 -0.000103( 98) 0 21 H 7 -0.000122( 20) 6 -0.000383( 60) 1 0.000098( 99) 0 22 H 9 0.000032( 21) 8 -0.000111( 61) 7 0.000183( 100) 0 23 H 9 -0.000071( 22) 8 0.000386( 62) 7 0.000195( 101) 0 24 H 9 -0.000024( 23) 8 0.000033( 63) 7 0.000369( 102) 0 25 H 10 0.000030( 24) 8 -0.000036( 64) 7 -0.000222( 103) 0 26 H 10 0.000051( 25) 8 -0.000054( 65) 7 -0.000253( 104) 0 27 H 10 -0.000072( 26) 8 0.000088( 66) 7 -0.000197( 105) 0 28 H 11 0.000012( 27) 8 -0.000028( 67) 7 -0.000055( 106) 0 29 H 11 0.000034( 28) 8 0.000027( 68) 7 -0.000057( 107) 0 30 H 11 0.000040( 29) 8 -0.000185( 69) 7 0.000000( 108) 0 31 H 13 0.000026( 30) 12 0.000020( 70) 7 0.000016( 109) 0 32 H 13 -0.000121( 31) 12 0.000065( 71) 7 0.000180( 110) 0 33 H 13 0.000066( 32) 12 -0.000005( 72) 7 0.000244( 111) 0 34 H 14 0.000047( 33) 12 0.000130( 73) 7 -0.000015( 112) 0 35 H 14 -0.000009( 34) 12 -0.000028( 74) 7 0.000048( 113) 0 36 H 14 -0.000046( 35) 12 0.000143( 75) 7 0.000282( 114) 0 37 H 15 0.000053( 36) 12 0.000084( 76) 7 -0.000255( 115) 0 38 H 15 0.000143( 37) 12 -0.000292( 77) 7 -0.000046( 116) 0 39 H 15 -0.000038( 38) 12 -0.000048( 78) 7 -0.000112( 117) 0 40 H 16 0.000012( 39) 3 -0.000106( 79) 2 -0.000505( 118) 0 41 H 16 -0.000111( 40) 3 0.000124( 80) 2 0.000215( 119) 0 42 H 16 0.000124( 41) 3 -0.000100( 81) 2 0.000354( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.010478639 RMS 0.001031804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 25 out of a maximum of 130 on scan point 19 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 15 16 18 17 19 20 21 22 23 24 25 Trust test= 3.90D-01 RLast= 4.94D-02 DXMaxT set to 5.00D-02 Eigenvalues --- -0.00004 0.00247 0.00359 0.00463 0.00687 Eigenvalues --- 0.00897 0.01619 0.02898 0.03655 0.04187 Eigenvalues --- 0.05084 0.07171 0.07728 0.07804 0.07868 Eigenvalues --- 0.08051 0.08245 0.08277 0.08324 0.08558 Eigenvalues --- 0.08901 0.09095 0.09420 0.09503 0.09917 Eigenvalues --- 0.10555 0.11659 0.13066 0.13748 0.15894 Eigenvalues --- 0.17157 0.17755 0.17883 0.18323 0.18750 Eigenvalues --- 0.18847 0.19550 0.19813 0.19975 0.20172 Eigenvalues --- 0.20652 0.21055 0.21808 0.22083 0.22828 Eigenvalues --- 0.23266 0.24466 0.26707 0.28428 0.29453 Eigenvalues --- 0.29996 0.30201 0.30298 0.30721 0.31219 Eigenvalues --- 0.31661 0.31744 0.31924 0.32385 0.32606 Eigenvalues --- 0.33119 0.33256 0.33373 0.33716 0.33922 Eigenvalues --- 0.34109 0.34224 0.34661 0.35114 0.35158 Eigenvalues --- 0.35592 0.36312 0.36407 0.37375 0.37620 Eigenvalues --- 0.38119 0.38356 0.38410 0.38421 0.38460 Eigenvalues --- 0.38490 0.38515 0.38542 0.38605 0.38623 Eigenvalues --- 0.38680 0.38835 0.39102 0.39289 0.39296 Eigenvalues --- 0.39519 0.39880 0.40190 0.40614 0.40801 Eigenvalues --- 0.41156 0.41233 0.41279 0.41316 0.41610 Eigenvalues --- 0.43072 0.43985 0.45931 0.47270 0.49120 Eigenvalues --- 0.51259 0.51784 0.53916 0.55986 0.56858 Eigenvalues --- 0.61605 0.68772 0.73187 0.78356 0.83766 Eigenvalues --- 1.09806 2.15333 3.50226 24.157571000.00000 RFO step: Lambda=-3.58827824D-04. Quartic linear search produced a step of -0.00884. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57770 -0.00040 0.00000 -0.00006 -0.00006 2.57763 r2 2.53811 -0.00011 0.00000 0.00016 0.00016 2.53827 r3 2.53507 0.00010 0.00000 -0.00016 -0.00016 2.53491 r4 2.58002 0.00042 0.00000 0.00013 0.00013 2.58015 r5 2.65571 -0.00003 0.00000 0.00003 0.00003 2.65574 r6 2.90468 -0.00016 0.00000 0.00027 0.00027 2.90495 r7 3.70406 -0.00006 0.00000 0.00013 0.00013 3.70419 r8 3.59175 0.00000 0.00000 -0.00003 -0.00003 3.59171 r9 3.55411 0.00001 0.00000 -0.00017 -0.00017 3.55394 r10 3.55606 -0.00008 0.00000 0.00012 0.00012 3.55617 r11 3.69223 -0.00034 0.00000 -0.00036 -0.00036 3.69187 r12 3.55366 0.00000 0.00000 0.00004 0.00004 3.55370 r13 3.57894 0.00015 0.00000 0.00003 0.00003 3.57897 r14 3.56518 -0.00011 0.00000 0.00004 0.00004 3.56522 r15 2.82618 -0.00003 0.00000 0.00003 0.00003 2.82621 r16 2.00724 0.00015 0.00000 -0.00007 -0.00008 2.00717 r17 2.02082 0.00007 0.00000 0.00005 0.00005 2.02086 r18 2.01978 -0.00005 0.00000 -0.00004 -0.00004 2.01974 r19 2.00668 0.00013 0.00000 0.00013 0.00013 2.00681 r20 2.07585 -0.00012 0.00000 -0.00015 -0.00015 2.07570 r21 2.05551 0.00003 0.00000 0.00001 0.00001 2.05552 r22 2.05387 -0.00007 0.00000 -0.00002 -0.00002 2.05385 r23 2.05676 -0.00002 0.00000 0.00001 0.00001 2.05677 r24 2.05701 0.00003 0.00000 0.00003 0.00003 2.05704 r25 2.05510 0.00005 0.00000 -0.00005 -0.00006 2.05504 r26 2.04282 -0.00007 0.00000 -0.00001 -0.00001 2.04281 r27 2.05631 0.00001 0.00000 0.00001 0.00001 2.05632 r28 2.05322 0.00003 0.00000 0.00006 0.00006 2.05328 r29 2.05610 0.00004 0.00000 -0.00003 -0.00003 2.05606 r30 2.05811 0.00003 0.00000 0.00003 0.00003 2.05814 r31 2.04827 -0.00012 0.00000 0.00000 0.00000 2.04827 r32 2.05102 0.00007 0.00000 -0.00002 -0.00002 2.05100 r33 2.05728 0.00005 0.00000 0.00005 0.00005 2.05733 r34 2.05824 -0.00001 0.00000 0.00004 0.00004 2.05828 r35 2.04973 -0.00005 0.00000 -0.00010 -0.00010 2.04963 r36 2.05118 0.00005 0.00000 -0.00003 -0.00003 2.05115 r37 2.05357 0.00014 0.00000 0.00007 0.00007 2.05365 r38 2.05768 -0.00004 0.00000 -0.00002 -0.00002 2.05766 r39 2.03654 0.00001 0.00000 -0.00005 -0.00005 2.03650 r40 2.04003 -0.00011 0.00000 -0.00006 -0.00006 2.03997 r41 2.03860 0.00012 0.00000 0.00010 0.00010 2.03871 a1 2.12142 -0.00126 0.00000 0.00006 0.00006 2.12147 a2 2.07906 -0.00105 0.00000 0.00008 0.00008 2.07914 a3 2.12061 -0.00007 0.00000 -0.00010 -0.00010 2.12051 a4 2.12001 -0.00149 0.00000 -0.00020 -0.00021 2.11980 a5 2.14926 -0.00017 0.00001 0.00080 0.00080 2.15006 a6 1.97984 -0.00141 -0.00001 -0.00219 -0.00220 1.97764 a7 1.95998 -0.00017 0.00000 -0.00058 -0.00058 1.95939 a8 1.95258 0.00042 0.00000 0.00168 0.00168 1.95426 a9 1.90396 -0.00010 0.00000 -0.00081 -0.00081 1.90314 a10 1.98782 -0.00147 0.00000 -0.00005 -0.00005 1.98777 a11 1.99206 0.00040 0.00001 0.00099 0.00100 1.99306 a12 1.90080 0.00006 0.00000 -0.00034 -0.00035 1.90045 a13 1.93747 -0.00093 0.00000 -0.00009 -0.00008 1.93739 a14 2.09323 -0.00094 0.00001 -0.00075 -0.00074 2.09248 a15 2.04665 -0.00010 0.00000 -0.00009 -0.00010 2.04655 a16 2.12299 0.00011 0.00000 0.00010 0.00010 2.12309 a17 2.04108 0.00005 0.00000 0.00011 0.00011 2.04119 a18 2.05156 0.00011 0.00000 0.00003 0.00003 2.05160 a19 1.83094 -0.00038 0.00000 0.00022 0.00022 1.83116 a20 1.87811 -0.00011 0.00000 0.00002 0.00001 1.87812 a21 1.98912 0.00039 0.00000 0.00027 0.00028 1.98940 a22 1.97936 0.00003 0.00000 -0.00012 -0.00011 1.97925 a23 1.87413 -0.00004 0.00000 -0.00034 -0.00033 1.87380 a24 1.96590 -0.00005 0.00000 0.00029 0.00029 1.96619 a25 1.99792 0.00009 -0.00001 -0.00008 -0.00009 1.99784 a26 1.91793 -0.00003 0.00000 -0.00006 -0.00006 1.91787 a27 1.95908 0.00003 0.00000 -0.00025 -0.00024 1.95884 a28 1.96193 -0.00018 0.00000 0.00034 0.00034 1.96227 a29 1.86576 0.00002 0.00000 -0.00015 -0.00015 1.86561 a30 1.98028 0.00006 0.00000 0.00005 0.00005 1.98032 a31 1.98683 -0.00001 0.00000 0.00012 0.00012 1.98695 a32 1.89708 0.00013 0.00000 0.00055 0.00055 1.89763 a33 1.91724 -0.00003 0.00000 -0.00158 -0.00158 1.91566 a34 2.04248 0.00014 0.00000 0.00103 0.00103 2.04350 a35 2.01139 0.00008 0.00000 0.00027 0.00027 2.01166 a36 1.94355 -0.00029 0.00000 0.00012 0.00013 1.94368 a37 1.89585 -0.00005 -0.00001 -0.00030 -0.00030 1.89554 a38 1.89912 -0.00011 0.00000 -0.00006 -0.00006 1.89906 a39 1.90285 0.00012 0.00000 -0.00009 -0.00009 1.90277 a40 1.90165 -0.00010 0.00000 0.00012 0.00012 1.90177 d1 0.01114 0.00095 -0.00001 -0.00016 -0.00016 0.01098 d2 -0.01125 0.00024 0.00000 -0.00012 -0.00011 -0.01136 d3 0.01235 0.00043 0.00000 0.00015 0.00014 0.01249 d4 3.18832 0.00048 0.00000 0.00081 0.00081 3.18912 d6 5.24038 -0.00050 0.00003 -0.00555 -0.00552 5.23486 d7 3.21086 -0.00054 0.00003 -0.00647 -0.00644 3.20441 d8 1.06563 -0.00009 0.00003 -0.00585 -0.00582 1.05982 d10 3.23265 -0.00019 0.00002 -0.00007 -0.00005 3.23260 d11 1.21114 0.00104 0.00002 0.00114 0.00116 1.21230 d12 5.34645 0.00050 0.00001 0.00023 0.00024 5.34669 d13 3.17183 -0.00094 0.00001 -0.00216 -0.00215 3.16968 d14 3.15130 -0.00016 0.00000 -0.00049 -0.00049 3.15080 d15 3.14659 0.00022 0.00000 0.00045 0.00045 3.14704 d16 3.12393 -0.00001 0.00000 -0.00027 -0.00027 3.12366 d17 3.11235 -0.00010 0.00001 -0.00006 -0.00005 3.11230 d18 8.00764 0.00010 0.00001 0.00115 0.00116 8.00880 d19 3.61538 0.00018 0.00000 0.00099 0.00099 3.61637 d20 1.56833 0.00020 0.00000 0.00087 0.00087 1.56920 d21 5.66605 0.00037 0.00000 0.00104 0.00104 5.66709 d22 2.90272 -0.00022 -0.00009 0.00253 0.00244 2.90517 d23 0.85302 -0.00025 -0.00009 0.00253 0.00244 0.85546 d24 4.97264 -0.00020 -0.00009 0.00225 0.00216 4.97481 d25 3.24197 -0.00005 -0.00002 0.00106 0.00103 3.24301 d26 1.16297 -0.00006 -0.00002 0.00130 0.00128 1.16425 d27 5.32547 0.00000 -0.00002 0.00123 0.00121 5.32667 d28 3.42117 0.00002 -0.00006 0.00600 0.00594 3.42711 d29 1.36967 0.00018 -0.00006 0.00606 0.00601 1.37568 d30 5.47973 0.00024 -0.00006 0.00595 0.00589 5.48562 d31 3.09343 -0.00002 -0.00008 0.01592 0.01584 3.10927 d32 1.06081 0.00005 -0.00008 0.01663 0.01655 1.07736 d33 5.20854 0.00028 -0.00008 0.01782 0.01774 5.22628 d34 1.04367 -0.00025 0.00001 0.00285 0.00286 1.04654 d35 -1.09361 -0.00005 0.00001 0.00266 0.00267 -1.09094 d36 3.14085 -0.00011 0.00001 0.00290 0.00291 3.14376 d37 -2.93070 -0.00050 0.00021 -0.02193 -0.02172 -2.95242 d38 1.25717 0.00022 0.00020 -0.02112 -0.02092 1.23625 d39 -0.85086 0.00035 0.00021 -0.02136 -0.02115 -0.87201 d5 9.97381 -0.00039 0.00000 0.00134 0.00134 9.97515 d9 6.02139 0.01048 0.00000 0.00000 0.00000 6.02139 Item Value Threshold Converged? Maximum Force 0.001488 0.002500 YES RMS Force 0.000388 0.001667 YES Maximum Displacement 0.021719 0.010000 NO RMS Displacement 0.004548 0.006667 YES Predicted change in Energy=-2.059292D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.364025( 1) 3 3 N 2 1.343194( 2) 1 121.551( 42) 4 4 C 3 1.341418( 3) 2 119.126( 43) 1 0.629( 82) 0 5 5 C 4 1.365357( 4) 3 121.496( 44) 2 -0.651( 83) 0 6 6 C 1 1.405358( 5) 2 121.456( 45) 3 0.716( 84) 0 7 7 C 6 1.537232( 6) 1 123.190( 46) 2 182.723( 85) 0 8 8 Si 7 1.960173( 7) 6 113.310( 47) 1 571.534( 86) 0 9 9 C 8 1.900653( 8) 7 112.265( 48) 6 299.935( 87) 0 10 10 C 8 1.880662( 9) 7 111.971( 49) 6 183.599( 88) 0 11 11 C 8 1.881845( 10) 7 109.042( 50) 6 60.723( 89) 0 12 12 Si 7 1.953654( 11) 6 113.891( 51) 1 345.000( 90) 0 13 13 C 12 1.880537( 12) 7 114.194( 52) 6 185.215( 91) 0 14 14 C 12 1.893909( 13) 7 108.888( 53) 6 69.460( 92) 0 15 15 C 12 1.886635( 14) 7 111.004( 54) 6 306.343( 93) 0 16 16 C 3 1.495565( 15) 2 119.890( 55) 1 181.609( 94) 0 17 17 H 1 1.062146( 16) 2 117.259( 56) 3 180.528( 95) 0 18 18 H 2 1.069395( 17) 1 121.644( 57) 6 180.312( 96) 0 19 19 H 4 1.068802( 18) 3 116.952( 58) 2 178.973( 97) 0 20 20 H 5 1.061956( 19) 4 117.548( 59) 3 178.322( 98) 0 21 21 H 7 1.098414( 20) 6 104.918( 60) 1 458.871( 99) 0 22 22 H 9 1.087734( 21) 8 107.608( 61) 7 207.203(100) 0 23 23 H 9 1.086851( 22) 8 113.984( 62) 7 89.909(101) 0 24 24 H 9 1.088395( 23) 8 113.403( 63) 7 324.700(102) 0 25 25 H 10 1.088541( 24) 8 107.361( 64) 7 166.454(103) 0 26 26 H 10 1.087481( 25) 8 112.654( 65) 7 49.014(104) 0 27 27 H 10 1.081007( 26) 8 114.468( 66) 7 285.035(105) 0 28 28 H 11 1.088158( 27) 8 109.886( 67) 7 185.811(106) 0 29 29 H 11 1.086547( 28) 8 112.233( 68) 7 66.707(107) 0 30 30 H 11 1.088022( 29) 8 112.430( 69) 7 305.196(108) 0 31 31 H 13 1.089122( 30) 12 106.891( 70) 7 196.359(109) 0 32 32 H 13 1.083896( 31) 12 113.464( 71) 7 78.821(110) 0 33 33 H 13 1.085340( 32) 12 113.844( 72) 7 314.303(111) 0 34 34 H 14 1.088691( 33) 12 108.726( 73) 7 178.148(112) 0 35 35 H 14 1.089198( 34) 12 109.759( 74) 7 61.728(113) 0 36 36 H 14 1.084618( 35) 12 117.084( 75) 7 299.444(114) 0 37 37 H 15 1.085423( 36) 12 115.260( 76) 7 59.962(115) 0 38 38 H 15 1.086742( 37) 12 111.365( 77) 7 -62.506(116) 0 39 39 H 15 1.088865( 38) 12 108.607( 78) 7 180.124(117) 0 40 40 H 16 1.077667( 39) 3 108.808( 79) 2 -169.161(118) 0 41 41 H 16 1.079504( 40) 3 109.021( 80) 2 70.832(119) 0 42 42 H 16 1.078838( 41) 3 108.963( 81) 2 -49.962(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.364025 3 7 0 1.144630 0.000000 2.066870 4 6 0 2.314141 0.012870 1.409998 5 6 0 2.366000 0.012715 0.045627 6 6 0 1.198738 -0.014971 -0.733372 7 6 0 1.246766 0.045559 -2.268661 8 14 0 2.768438 -0.923028 -3.035885 9 6 0 4.435901 -0.236853 -2.434873 10 6 0 2.852320 -0.734500 -4.905192 11 6 0 2.646602 -2.738202 -2.554595 12 14 0 -0.469099 -0.318500 -3.128912 13 6 0 -0.388345 -0.399458 -5.005969 14 6 0 -1.647028 1.123369 -2.781943 15 6 0 -1.189077 -1.958015 -2.534760 16 6 0 1.101546 -0.036408 3.561371 17 1 0 -0.944151 0.008695 -0.486476 18 1 0 -0.910377 0.006410 1.925077 19 1 0 3.202899 0.029504 2.003438 20 1 0 3.324756 0.050888 -0.409435 21 1 0 1.458157 1.097501 -2.503701 22 1 0 5.174519 -0.445124 -3.205737 23 1 0 4.806689 -0.708131 -1.528419 24 1 0 4.433465 0.842256 -2.293022 25 1 0 3.833313 -1.083076 -5.223107 26 1 0 2.765137 0.300892 -5.226089 27 1 0 2.119753 -1.316038 -5.447165 28 1 0 3.536641 -3.269477 -2.885751 29 1 0 1.792017 -3.228527 -3.012690 30 1 0 2.568849 -2.878017 -1.478399 31 1 0 -1.410606 -0.309845 -5.370852 32 1 0 -0.001859 -1.340039 -5.381157 33 1 0 0.181373 0.407404 -5.455813 34 1 0 -2.591119 0.933383 -3.289728 35 1 0 -1.241374 2.040641 -3.206689 36 1 0 -1.882145 1.330040 -1.743480 37 1 0 -1.377284 -2.021643 -1.467674 38 1 0 -0.544641 -2.792275 -2.798807 39 1 0 -2.140256 -2.122663 -3.038521 40 1 0 2.090121 0.160905 3.942361 41 1 0 0.770660 -1.013267 3.880102 42 1 0 0.423973 0.726720 3.911259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364025 0.000000 3 N 2.362653 1.343194 0.000000 4 C 2.709891 2.314633 1.341418 0.000000 5 C 2.366474 2.708559 2.361637 1.365357 0.000000 6 C 1.405358 2.415837 2.800804 2.416389 1.403605 7 C 2.589077 3.840951 4.336972 3.830521 2.570932 8 Si 4.211037 5.279720 5.433860 4.565980 3.245502 9 C 5.065759 5.845078 5.581599 4.398552 3.240316 10 C 5.721550 6.926638 7.215632 6.381993 5.030452 11 C 4.585652 5.464232 5.577778 4.837037 3.795713 12 Si 3.179872 4.528574 5.449928 5.334598 4.269097 13 C 5.036875 6.394310 7.248078 6.974101 5.768442 14 C 3.422553 4.600403 5.706689 5.873367 5.033200 15 C 3.416538 4.521974 5.518605 5.631877 4.814638 16 C 3.728014 2.458263 1.495565 2.470065 3.736538 17 H 1.062146 2.077463 3.298887 3.770026 3.352648 18 H 2.129495 1.069395 2.059903 3.265404 3.777171 19 H 3.777988 3.266233 2.059457 1.068802 2.129250 20 H 3.350258 3.768521 3.299639 2.081616 1.061956 21 H 3.098266 4.276685 4.710936 4.150443 2.915478 22 H 6.103321 6.917839 6.651204 5.449452 4.320736 23 H 5.093306 5.654373 5.180562 3.920068 2.992357 24 H 5.061912 5.808528 5.525802 4.346467 3.229834 25 H 6.568728 7.697900 7.845115 6.892537 5.577932 26 H 5.920180 7.153050 7.476886 6.657628 5.294652 27 H 5.991404 7.253801 7.690484 6.987451 5.656588 28 H 5.614701 6.423232 6.398410 5.542722 4.553697 29 H 4.765607 5.726286 6.053464 5.508125 4.493151 30 H 4.131299 4.791799 4.783337 4.094501 3.274161 31 H 5.561643 6.887989 7.870511 7.743244 6.610979 32 H 5.545499 6.877004 7.653969 7.301644 6.073441 33 H 5.474008 6.834403 7.595038 7.200258 5.932471 34 H 4.290386 5.407636 6.596982 6.855389 6.045267 35 H 3.998509 5.157194 6.137398 6.169874 5.263382 36 H 2.889844 3.868859 5.044714 5.411856 4.794058 37 H 2.852722 3.741988 4.789582 5.103612 4.521158 38 H 3.990834 5.042084 5.858775 5.809950 4.942733 39 H 4.280070 5.335617 6.431267 6.647667 5.863289 40 H 4.465054 3.322997 2.106492 2.546558 3.909298 41 H 4.083604 2.819800 2.110540 3.088156 4.277961 42 H 4.000728 2.682588 2.109323 3.215373 4.384563 6 7 8 9 10 6 C 0.000000 7 C 1.537232 0.000000 8 Si 2.930886 1.960173 0.000000 9 C 3.663818 3.205926 1.900653 0.000000 10 C 4.544903 3.183959 1.880662 2.976216 0.000000 11 C 3.581780 3.128997 1.881845 3.077770 3.095553 12 Si 2.934693 1.953654 3.294807 4.954531 3.789466 13 C 4.574030 3.219392 3.757744 5.469034 3.259497 14 C 3.686576 3.130364 4.873251 6.242811 5.310744 15 C 3.566802 3.165192 4.121195 5.883260 4.842399 16 C 4.295896 5.832416 6.862100 6.863894 8.673825 17 H 2.157194 2.824474 4.599012 5.727259 5.872868 18 H 3.393549 4.716167 6.245693 6.902972 7.833225 19 H 3.392457 4.698674 5.146926 4.614091 6.959582 20 H 2.151564 2.788331 2.855914 2.328054 4.588231 21 H 2.106884 1.098414 2.466292 3.263770 3.326722 22 H 4.701537 4.067693 2.458956 1.087734 2.892144 23 H 3.758973 3.713362 2.544229 1.086851 3.901647 24 H 3.691993 3.284870 2.537791 1.088395 3.436512 25 H 5.314091 4.085682 2.437933 2.975476 1.088541 26 H 4.768426 3.334221 2.508981 3.297198 1.087481 27 H 4.976032 3.566363 2.527750 3.950075 1.081007 28 H 4.548663 4.076002 2.473560 3.195116 3.312483 29 H 3.984246 3.401546 2.503849 4.034118 3.305446 30 H 3.260261 3.304499 2.507505 3.372902 4.051905 31 H 5.329339 4.100187 4.826228 6.542702 4.309259 32 H 4.979874 3.628578 3.653594 5.439791 2.956274 33 H 4.849215 3.379931 3.784046 5.257581 2.956533 34 H 4.668763 4.069419 5.677636 7.174903 5.917989 35 H 4.036952 3.324318 4.989098 6.165560 5.229212 36 H 3.510159 3.422834 5.326777 6.546058 6.055899 37 H 3.346912 3.435191 4.566536 6.157439 5.600251 38 H 3.875411 3.397572 3.811402 5.609673 4.495625 39 H 4.572194 4.094605 5.053159 6.867788 5.507929 40 H 4.763189 6.269078 7.094430 6.806615 8.925351 41 H 4.739619 6.257402 7.199316 7.342732 9.032852 42 H 4.766861 6.271553 7.515384 7.569506 9.260770 11 12 13 14 15 11 C 0.000000 12 Si 3.986526 0.000000 13 C 4.548611 1.880537 0.000000 14 C 5.779159 1.893909 2.974824 0.000000 15 C 3.914271 1.886635 3.029380 3.125020 0.000000 16 C 6.862356 6.877964 8.703499 7.009805 6.789870 17 H 4.971525 2.704662 4.571797 2.646829 2.850158 18 H 6.344482 5.083611 6.962517 4.893495 4.881269 19 H 5.361467 6.320260 7.887511 6.900594 6.620794 20 H 3.583382 4.682450 5.926049 5.612277 5.378418 21 H 4.015919 2.471895 3.451348 3.117734 4.042894 22 H 3.474558 5.645561 5.847083 7.012366 6.575287 23 H 3.136909 5.526964 6.259154 6.824674 6.206781 24 H 4.010109 5.106976 5.670255 6.106592 6.285931 25 H 3.356886 4.845718 4.282159 6.392326 5.763430 26 H 4.048089 3.904111 3.237807 5.110531 5.289775 27 H 3.266050 3.615458 2.706535 5.219460 4.454502 28 H 1.088158 4.981300 5.304513 6.795462 4.916862 29 H 1.086547 3.687060 4.090327 5.551512 3.275598 30 H 1.088022 4.301680 5.228002 5.956840 4.010525 31 H 5.503559 2.431627 1.089122 2.968577 3.287698 32 H 4.118089 2.516836 1.083896 3.940923 3.145370 33 H 4.938548 2.522800 1.085340 3.317415 4.000736 34 H 6.438530 2.469016 3.094214 1.088691 3.300891 35 H 6.195072 2.483546 3.149468 1.089198 4.055055 36 H 6.141502 2.575617 3.983269 1.084618 3.452213 37 H 4.229244 2.546607 4.016095 3.419235 1.085423 38 H 3.201030 2.496846 3.259075 4.067901 1.086742 39 H 4.850472 2.460882 3.147933 3.293301 1.088865 40 H 7.136171 7.535405 9.302119 7.752991 7.562807 41 H 6.920975 7.151642 8.982334 7.402248 6.773742 42 H 7.665053 7.173149 9.024694 7.017502 7.166652 16 17 18 19 20 16 C 0.000000 17 H 4.535634 0.000000 18 H 2.593670 2.411791 0.000000 19 H 2.616712 4.837160 4.114087 0.000000 20 H 4.551657 4.269810 4.836142 2.416042 0.000000 21 H 6.180454 3.320509 5.139505 4.949650 2.994251 22 H 7.908850 6.711069 7.972145 5.589996 3.389241 23 H 6.331292 5.888262 6.717294 3.948450 2.006081 24 H 6.793206 5.733863 6.859129 4.542513 2.324522 25 H 9.258786 6.815556 8.647897 7.338815 4.971514 26 H 8.949903 6.025622 8.045825 7.247851 4.855496 27 H 9.155759 5.979202 8.079636 7.648214 5.357168 28 H 7.612346 6.048175 7.324717 5.907523 4.147512 29 H 7.340617 4.934367 6.492249 6.145477 4.458788 30 H 5.968836 4.653835 5.657613 4.580271 3.208202 31 H 9.282795 4.916928 7.319893 8.705156 6.868002 32 H 9.104162 5.163806 7.484610 8.165682 6.141585 33 H 9.074871 5.110781 7.471964 8.056851 5.955996 34 H 7.843075 3.380204 5.556831 7.899699 6.638710 35 H 7.457214 3.408329 5.530161 7.137342 5.712555 36 H 6.237871 2.050816 4.019284 6.448911 5.525190 37 H 5.947861 2.296220 3.980171 6.101958 5.246373 38 H 7.124367 3.654027 5.502861 6.713274 5.363293 39 H 7.643318 3.533594 5.539211 7.655225 6.442265 40 H 1.077667 5.370714 3.618879 2.239412 4.524881 41 H 1.079504 4.801248 2.772679 3.244230 5.104504 42 H 1.078838 4.661266 2.498851 3.442139 5.247827 21 22 23 24 25 21 H 0.000000 22 H 4.084592 0.000000 23 H 3.927358 1.737201 0.000000 24 H 2.993659 1.743432 1.768506 0.000000 25 H 4.217992 2.505115 3.839110 3.557033 0.000000 26 H 3.123168 3.231638 4.342675 3.417496 1.748250 27 H 3.863530 3.887684 4.790172 4.467675 1.743778 28 H 4.851449 3.280549 3.164785 4.249937 3.214280 29 H 4.368644 4.384737 4.200441 4.905756 3.695374 30 H 4.253190 3.961335 3.117504 4.240381 4.340913 31 H 4.293132 6.933246 7.319678 6.704741 5.302679 32 H 4.043885 5.685791 6.193951 5.828472 3.847019 33 H 3.289587 5.542666 6.169472 5.317201 3.951247 34 H 4.128125 7.887488 7.779739 7.095528 7.005526 35 H 2.944686 6.880604 6.852109 5.871517 6.290946 36 H 3.433603 7.421988 6.995777 6.358212 7.113185 37 H 4.340754 6.959338 6.322224 6.530537 6.491110 38 H 4.385049 6.195442 5.881690 6.184430 5.288202 39 H 4.858402 7.506533 7.248541 7.249850 6.444896 40 H 6.544333 7.808718 6.169635 6.695932 9.412333 41 H 6.758768 8.362169 6.755349 7.413945 9.604850 42 H 6.508359 8.636697 7.131416 7.387996 9.916432 26 27 28 29 30 26 H 0.000000 27 H 1.754953 0.000000 28 H 4.338195 3.519139 0.000000 29 H 4.278188 3.113148 1.749715 0.000000 30 H 4.918249 4.288656 1.752285 1.755100 0.000000 31 H 4.222652 3.671741 6.277771 4.933197 6.130479 32 H 3.220709 2.122774 4.740334 3.520513 4.919902 33 H 2.596142 2.593770 5.602008 4.667228 5.684528 34 H 5.730534 5.648605 7.441550 6.050630 6.665805 35 H 4.812155 5.252067 7.150509 6.083028 6.457397 36 H 5.897876 6.060874 7.198860 5.990901 6.131016 37 H 6.056360 5.344482 5.264474 3.726675 4.038001 38 H 5.139457 4.036344 4.110006 2.386637 3.382994 39 H 5.892534 4.959828 5.793590 4.084896 5.017989 40 H 9.194331 9.505022 7.777086 7.742729 6.232886 41 H 9.414227 9.429191 7.649700 7.311712 5.951833 42 H 9.442114 9.727725 8.476889 8.090525 6.829571 31 32 33 34 35 31 H 0.000000 32 H 1.745272 0.000000 33 H 1.748159 1.758608 0.000000 34 H 2.696350 4.030730 3.557427 0.000000 35 H 3.199535 4.206389 3.122536 1.747778 0.000000 36 H 4.008665 4.888506 4.346352 1.746672 1.748290 37 H 4.262178 4.203775 4.922898 3.677697 4.420950 38 H 3.678012 3.011998 4.221934 4.278972 4.899886 39 H 3.042773 3.266984 4.199345 3.099322 4.262554 40 H 9.960554 9.672497 9.593214 8.649499 8.108093 41 H 9.530629 9.299166 9.461759 8.154598 7.974788 42 H 9.518285 9.528999 9.375653 7.809463 7.427311 36 37 38 39 40 36 H 0.000000 37 H 3.400697 0.000000 38 H 4.460506 1.749023 0.000000 39 H 3.696608 1.749254 1.746949 0.000000 40 H 7.033815 6.786375 7.817070 8.476053 0.000000 41 H 6.644783 5.850573 7.035817 7.587591 1.767352 42 H 6.136632 6.303249 7.638490 7.936857 1.759875 41 42 41 H 0.000000 42 H 1.774462 0.000000 Interatomic angles: C1-C2-N3=121.5514 C2-N3-C4=119.1258 N3-C4-C5=121.4964 C2-C1-C6=121.4558 C1-C6-C7=123.1896 C6-C7-Si8=113.3102 C7-Si8-C9=112.265 C7-Si8-C10=111.9708 C9-Si8-C10=103.8266 C7-Si8-C11=109.0421 C9-Si8-C11=108.9145 C10-Si8-C11=110.7194 C6-C7-Si12=113.8908 Si8-C7-Si12=114.6693 C7-Si12-C13=114.1936 C7-Si12-C14=108.8878 C13-Si12-C14=104.0251 C7-Si12-C15=111.0043 C13-Si12-C15=107.0568 C14-Si12-C15=111.5031 C2-N3-C16=119.8904 C4-N3-C16=120.9765 C2-C1-H17=117.2589 C6-C1-H17=121.2851 C1-C2-H18=121.6443 N3-C2-H18=116.8031 N3-C4-H19=116.9517 C5-C4-H19=121.5509 C4-C5-H20=117.5479 C6-C7-H21=104.9178 Si8-C7-H21=103.8909 Si12-C7-H21=104.671 Si8-C9-H22=107.6084 Si8-C9-H23=113.9842 H22-C9-H23=106.0438 Si8-C9-H24=113.4026 H22-C9-H24=106.4824 H23-C9-H24=108.7829 Si8-C10-H25=107.3608 Si8-C10-H26=112.6542 H25-C10-H26=106.915 Si8-C10-H27=114.4676 H25-C10-H27=106.9792 H26-C10-H27=108.0545 Si8-C11-H28=109.8859 Si8-C11-H29=112.2331 H28-C11-H29=107.1386 Si8-C11-H30=112.4299 H28-C11-H30=107.2614 H29-C11-H30=107.6275 Si12-C13-H31=106.8913 Si12-C13-H32=113.4643 H31-C13-H32=106.8648 Si12-C13-H33=113.8436 H31-C13-H33=107.0178 H32-C13-H33=108.3295 Si12-C14-H34=108.7259 Si12-C14-H35=109.7592 H34-C14-H35=106.741 Si12-C14-H36=117.0841 H34-C14-H36=106.9682 H35-C14-H36=107.0755 Si12-C15-H37=115.2596 Si12-C15-H38=111.3645 H37-C15-H38=107.2587 Si12-C15-H39=108.6066 H37-C15-H39=107.1274 H38-C15-H39=106.8294 N3-C16-H40=108.8079 N3-C16-H41=109.0205 H40-C16-H41=110.0279 N3-C16-H42=108.9633 H40-C16-H42=109.3881 H41-C16-H42=110.5995 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.632861 -1.185173 -0.062074 2 6 0 -2.987033 -1.171619 0.101013 3 7 0 -3.695173 -0.034304 0.004983 4 6 0 -3.055183 1.112046 -0.270149 5 6 0 -1.701118 1.149724 -0.441283 6 6 0 -0.913857 -0.006344 -0.323658 7 6 0 0.602665 0.016309 -0.574114 8 14 0 1.466434 1.663668 0.044267 9 6 0 0.772564 3.208364 -0.818832 10 6 0 3.298925 1.698279 -0.377239 11 6 0 1.206879 1.833588 1.900365 12 14 0 1.515804 -1.629416 -0.050161 13 6 0 3.388257 -1.555593 -0.207929 14 6 0 1.009520 -3.015930 -1.236816 15 6 0 1.128608 -2.076667 1.741330 16 6 0 -5.174133 -0.056274 0.226138 17 1 0 -1.142383 -2.123730 0.019765 18 1 0 -3.536550 -2.066056 0.305024 19 1 0 -3.654380 1.992981 -0.355314 20 1 0 -1.262598 2.085977 -0.683936 21 1 0 0.708246 0.057297 -1.666674 22 1 0 1.556084 3.962847 -0.823028 23 1 0 -0.074322 3.657640 -0.306797 24 1 0 0.502664 3.037669 -1.859322 25 1 0 3.647356 2.718674 -0.227868 26 1 0 3.494427 1.446171 -1.416871 27 1 0 3.913192 1.060929 0.243275 28 1 0 1.591136 2.792766 2.241558 29 1 0 1.728067 1.062236 2.460688 30 1 0 0.155887 1.789488 2.178328 31 1 0 3.749047 -2.582801 -0.178588 32 1 0 3.869757 -1.029748 0.608450 33 1 0 3.733162 -1.124348 -1.142291 34 1 0 1.544922 -3.923395 -0.962770 35 1 0 1.317787 -2.763813 -2.250601 36 1 0 -0.044035 -3.270291 -1.278263 37 1 0 0.078547 -2.241913 1.960895 38 1 0 1.484713 -1.311711 2.426195 39 1 0 1.657046 -2.995077 1.992133 40 1 0 -5.584934 0.892708 -0.077247 41 1 0 -5.370700 -0.226239 1.273899 42 1 0 -5.606650 -0.841914 -0.373520 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5541793 0.3064053 0.2272043 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1418.8283224969 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65560822 A.U. after 10 cycles Convg = 0.4307D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000293930 -0.004285366 -0.000286843 2 6 -0.000078767 0.000320749 -0.000027955 3 7 0.000527012 -0.000862871 -0.000054509 4 6 -0.000087779 0.000145958 0.000070813 5 6 -0.000065553 0.000113947 -0.000190570 6 6 0.000210578 0.007057767 0.000565591 7 6 0.000742063 -0.005258987 -0.000811890 8 14 -0.000085213 -0.000451930 0.000560080 9 6 -0.000097771 0.000072074 -0.000087415 10 6 -0.000069050 -0.000214046 -0.000025396 11 6 0.000046673 0.000004602 -0.000072161 12 14 -0.000268147 0.002477748 0.000127430 13 6 -0.000038624 0.000015758 0.000012596 14 6 -0.000090961 0.000004289 -0.000077864 15 6 -0.000194246 0.000268596 0.000323787 16 6 -0.000342479 0.000573095 0.000006882 17 1 -0.000215393 -0.000056678 -0.000101434 18 1 -0.000034315 -0.000103244 0.000073893 19 1 -0.000022040 -0.000009087 -0.000041920 20 1 0.000010036 0.000069464 -0.000037816 21 1 0.000012271 -0.000075909 0.000196810 22 1 -0.000031005 0.000068921 -0.000085957 23 1 0.000194944 0.000049462 -0.000145689 24 1 -0.000046117 -0.000048295 0.000187054 25 1 0.000062611 0.000085865 0.000011257 26 1 -0.000140176 0.000044655 -0.000000283 27 1 0.000040897 -0.000055586 -0.000027036 28 1 0.000001200 -0.000004516 -0.000034992 29 1 -0.000022531 -0.000005314 0.000024871 30 1 0.000004295 0.000074574 0.000046562 31 1 -0.000008835 0.000010273 -0.000020282 32 1 -0.000074243 0.000066749 -0.000000701 33 1 0.000151454 -0.000006405 -0.000027433 34 1 -0.000055401 0.000049217 -0.000005118 35 1 -0.000002743 -0.000020927 -0.000023927 36 1 0.000100297 0.000098149 -0.000002297 37 1 0.000092227 -0.000087143 0.000076080 38 1 0.000162407 0.000006043 -0.000123048 39 1 -0.000003982 0.000049965 0.000059550 40 1 0.000080449 -0.000235447 -0.000044280 41 1 0.000139149 0.000074621 0.000031421 42 1 -0.000209261 -0.000020791 -0.000017858 ------------------------------------------------------------------- Cartesian Forces: Max 0.007057767 RMS 0.000920951 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000232( 1) 3 N 2 -0.000120( 2) 1 -0.000700( 42) 4 C 3 -0.000043( 3) 2 -0.000920( 43) 1 0.001234( 82) 0 5 C 4 0.000226( 4) 3 -0.000219( 44) 2 0.000394( 83) 0 6 C 1 0.000137( 5) 2 -0.000592( 45) 3 0.000632( 84) 0 7 C 6 -0.000152( 6) 1 -0.000987( 46) 2 0.000470( 85) 0 8 Si 7 -0.000059( 7) 6 -0.000249( 47) 1 -0.000140( 86) 0 9 C 8 0.000027( 8) 7 0.000035( 48) 6 -0.000638( 87) 0 10 C 8 0.000023( 9) 7 -0.000067( 49) 6 -0.000758( 88) 0 11 C 8 -0.000078( 10) 7 0.000022( 50) 6 -0.000175( 89) 0 12 Si 7 -0.000484( 11) 6 -0.001002( 51) 1 0.010458( 90) 0 13 C 12 0.000033( 12) 7 -0.000218( 52) 6 -0.000103( 91) 0 14 C 12 0.000110( 13) 7 -0.000105( 53) 6 0.000676( 92) 0 15 C 12 -0.000122( 14) 7 -0.000917( 54) 6 0.000605( 93) 0 16 C 3 -0.000024( 15) 2 -0.000841( 55) 1 -0.000901( 94) 0 17 H 1 0.000237( 16) 2 -0.000017( 56) 3 -0.000105( 95) 0 18 H 2 0.000067( 17) 1 0.000092( 57) 6 0.000178( 96) 0 19 H 4 -0.000042( 18) 3 0.000046( 58) 2 0.000015( 97) 0 20 H 5 0.000028( 19) 4 0.000057( 59) 3 -0.000123( 98) 0 21 H 7 -0.000112( 20) 6 -0.000366( 60) 1 0.000063( 99) 0 22 H 9 0.000027( 21) 8 -0.000081( 61) 7 0.000204( 100) 0 23 H 9 -0.000076( 22) 8 0.000391( 62) 7 0.000263( 101) 0 24 H 9 -0.000023( 23) 8 0.000024( 63) 7 0.000372( 102) 0 25 H 10 0.000026( 24) 8 -0.000016( 64) 7 -0.000203( 103) 0 26 H 10 0.000054( 25) 8 -0.000050( 65) 7 -0.000256( 104) 0 27 H 10 0.000016( 26) 8 0.000037( 66) 7 -0.000130( 105) 0 28 H 11 0.000014( 27) 8 -0.000021( 67) 7 -0.000060( 106) 0 29 H 11 0.000010( 28) 8 0.000021( 68) 7 -0.000059( 107) 0 30 H 11 0.000036( 29) 8 -0.000165( 69) 7 -0.000007( 108) 0 31 H 13 0.000016( 30) 12 0.000032( 70) 7 0.000020( 109) 0 32 H 13 -0.000084( 31) 12 0.000063( 71) 7 0.000083( 110) 0 33 H 13 0.000086( 32) 12 -0.000001( 72) 7 0.000240( 111) 0 34 H 14 0.000042( 33) 12 0.000125( 73) 7 -0.000017( 112) 0 35 H 14 -0.000009( 34) 12 -0.000034( 74) 7 0.000050( 113) 0 36 H 14 -0.000005( 35) 12 0.000033( 75) 7 0.000254( 114) 0 37 H 15 0.000064( 36) 12 0.000084( 76) 7 -0.000235( 115) 0 38 H 15 0.000122( 37) 12 -0.000331( 77) 7 -0.000052( 116) 0 39 H 15 -0.000032( 38) 12 -0.000028( 78) 7 -0.000136( 117) 0 40 H 16 0.000015( 39) 3 -0.000098( 79) 2 -0.000477( 118) 0 41 H 16 -0.000101( 40) 3 0.000126( 80) 2 0.000211( 119) 0 42 H 16 0.000111( 41) 3 -0.000102( 81) 2 0.000332( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.010458028 RMS 0.001007746 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 26 out of a maximum of 130 on scan point 19 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 15 16 18 17 19 20 21 22 23 24 25 26 Trust test= 9.20D-01 RLast= 4.98D-02 DXMaxT set to 7.07D-02 Maximum step size ( 0.071) exceeded in linear search. -- Step size scaled by 0.713 Quartic linear search produced a step of 1.42535. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57763 -0.00023 -0.00009 0.00000 -0.00009 2.57755 r2 2.53827 -0.00012 0.00023 0.00000 0.00023 2.53849 r3 2.53491 -0.00004 -0.00023 0.00000 -0.00023 2.53468 r4 2.58015 0.00023 0.00019 0.00000 0.00019 2.58034 r5 2.65574 0.00014 0.00004 0.00000 0.00004 2.65578 r6 2.90495 -0.00015 0.00039 0.00000 0.00039 2.90533 r7 3.70419 -0.00006 0.00018 0.00000 0.00018 3.70437 r8 3.59171 0.00003 -0.00005 0.00000 -0.00005 3.59167 r9 3.55394 0.00002 -0.00024 0.00000 -0.00024 3.55369 r10 3.55617 -0.00008 0.00017 0.00000 0.00017 3.55634 r11 3.69187 -0.00048 -0.00051 0.00000 -0.00051 3.69136 r12 3.55370 0.00003 0.00006 0.00000 0.00006 3.55376 r13 3.57897 0.00011 0.00004 0.00000 0.00004 3.57901 r14 3.56522 -0.00012 0.00006 0.00000 0.00006 3.56529 r15 2.82621 -0.00002 0.00004 0.00000 0.00004 2.82625 r16 2.00717 0.00024 -0.00011 0.00000 -0.00011 2.00706 r17 2.02086 0.00007 0.00007 0.00000 0.00007 2.02093 r18 2.01974 -0.00004 -0.00006 0.00000 -0.00006 2.01968 r19 2.00681 0.00003 0.00019 0.00000 0.00019 2.00699 r20 2.07570 -0.00011 -0.00022 0.00000 -0.00022 2.07549 r21 2.05552 0.00003 0.00002 0.00000 0.00002 2.05554 r22 2.05385 -0.00008 -0.00003 0.00000 -0.00003 2.05382 r23 2.05677 -0.00002 0.00001 0.00000 0.00001 2.05678 r24 2.05704 0.00003 0.00005 0.00000 0.00005 2.05709 r25 2.05504 0.00005 -0.00008 0.00000 -0.00008 2.05496 r26 2.04281 0.00002 -0.00002 0.00000 -0.00002 2.04279 r27 2.05632 0.00001 0.00001 0.00000 0.00001 2.05633 r28 2.05328 0.00001 0.00008 0.00000 0.00008 2.05336 r29 2.05606 0.00004 -0.00004 0.00000 -0.00004 2.05602 r30 2.05814 0.00002 0.00004 0.00000 0.00004 2.05818 r31 2.04827 -0.00008 0.00000 0.00000 0.00000 2.04826 r32 2.05100 0.00009 -0.00003 0.00000 -0.00003 2.05097 r33 2.05733 0.00004 0.00007 0.00000 0.00007 2.05740 r34 2.05828 -0.00001 0.00006 0.00000 0.00006 2.05835 r35 2.04963 -0.00001 -0.00014 0.00000 -0.00014 2.04950 r36 2.05115 0.00006 -0.00005 0.00000 -0.00005 2.05110 r37 2.05365 0.00012 0.00010 0.00000 0.00010 2.05375 r38 2.05766 -0.00003 -0.00003 0.00000 -0.00003 2.05763 r39 2.03650 0.00002 -0.00007 0.00000 -0.00007 2.03642 r40 2.03997 -0.00010 -0.00008 0.00000 -0.00008 2.03988 r41 2.03871 0.00011 0.00015 0.00000 0.00015 2.03885 a1 2.12147 -0.00070 0.00008 0.00000 0.00008 2.12155 a2 2.07914 -0.00092 0.00012 0.00000 0.00012 2.07925 a3 2.12051 -0.00022 -0.00014 0.00000 -0.00014 2.12037 a4 2.11980 -0.00059 -0.00029 0.00000 -0.00029 2.11951 a5 2.15006 -0.00099 0.00115 0.00000 0.00115 2.15121 a6 1.97764 -0.00025 -0.00314 0.00000 -0.00314 1.97450 a7 1.95939 0.00003 -0.00083 0.00000 -0.00083 1.95856 a8 1.95426 -0.00007 0.00240 0.00000 0.00240 1.95665 a9 1.90314 0.00002 -0.00116 0.00000 -0.00116 1.90199 a10 1.98777 -0.00100 -0.00007 0.00000 -0.00007 1.98770 a11 1.99306 -0.00022 0.00142 0.00000 0.00142 1.99448 a12 1.90045 -0.00011 -0.00049 0.00000 -0.00049 1.89996 a13 1.93739 -0.00092 -0.00012 0.00000 -0.00012 1.93727 a14 2.09248 -0.00084 -0.00106 0.00000 -0.00106 2.09142 a15 2.04655 -0.00002 -0.00014 0.00000 -0.00014 2.04642 a16 2.12309 0.00009 0.00014 0.00000 0.00014 2.12324 a17 2.04119 0.00005 0.00016 0.00000 0.00016 2.04135 a18 2.05160 0.00006 0.00005 0.00000 0.00005 2.05165 a19 1.83116 -0.00037 0.00031 0.00000 0.00031 1.83147 a20 1.87812 -0.00008 0.00002 0.00000 0.00002 1.87814 a21 1.98940 0.00039 0.00039 0.00000 0.00039 1.98979 a22 1.97925 0.00002 -0.00016 0.00000 -0.00016 1.97908 a23 1.87380 -0.00002 -0.00048 0.00000 -0.00048 1.87332 a24 1.96619 -0.00005 0.00042 0.00000 0.00042 1.96660 a25 1.99784 0.00004 -0.00013 0.00000 -0.00013 1.99771 a26 1.91787 -0.00002 -0.00008 0.00000 -0.00008 1.91779 a27 1.95884 0.00002 -0.00035 0.00000 -0.00035 1.95849 a28 1.96227 -0.00016 0.00048 0.00000 0.00048 1.96275 a29 1.86561 0.00003 -0.00022 0.00000 -0.00022 1.86539 a30 1.98032 0.00006 0.00007 0.00000 0.00007 1.98039 a31 1.98695 0.00000 0.00017 0.00000 0.00017 1.98711 a32 1.89763 0.00013 0.00078 0.00000 0.00078 1.89840 a33 1.91566 -0.00003 -0.00225 0.00000 -0.00225 1.91340 a34 2.04350 0.00003 0.00146 0.00000 0.00146 2.04497 a35 2.01166 0.00008 0.00039 0.00000 0.00039 2.01205 a36 1.94368 -0.00033 0.00018 0.00000 0.00018 1.94386 a37 1.89554 -0.00003 -0.00043 0.00000 -0.00043 1.89511 a38 1.89906 -0.00010 -0.00009 0.00000 -0.00009 1.89897 a39 1.90277 0.00013 -0.00012 0.00000 -0.00012 1.90264 a40 1.90177 -0.00010 0.00018 0.00000 0.00018 1.90194 d1 0.01098 0.00123 -0.00023 0.00000 -0.00023 0.01075 d2 -0.01136 0.00039 -0.00016 0.00000 -0.00016 -0.01152 d3 0.01249 0.00063 0.00020 0.00000 0.00020 0.01269 d4 3.18912 0.00047 0.00115 0.00000 0.00115 3.19028 d6 5.23486 -0.00064 -0.00787 0.00000 -0.00787 5.22699 d7 3.20441 -0.00076 -0.00918 0.00000 -0.00918 3.19523 d8 1.05982 -0.00018 -0.00829 0.00000 -0.00829 1.05152 d10 3.23260 -0.00010 -0.00007 0.00000 -0.00007 3.23253 d11 1.21230 0.00068 0.00166 0.00000 0.00166 1.21396 d12 5.34669 0.00061 0.00034 0.00000 0.00034 5.34703 d13 3.16968 -0.00090 -0.00307 0.00000 -0.00307 3.16661 d14 3.15080 -0.00010 -0.00070 0.00000 -0.00070 3.15010 d15 3.14704 0.00018 0.00064 0.00000 0.00064 3.14768 d16 3.12366 0.00002 -0.00038 0.00000 -0.00038 3.12328 d17 3.11230 -0.00012 -0.00007 0.00000 -0.00007 3.11223 d18 8.00880 0.00006 0.00165 0.00000 0.00165 8.01045 d19 3.61637 0.00020 0.00141 0.00000 0.00141 3.61778 d20 1.56920 0.00026 0.00124 0.00000 0.00124 1.57045 d21 5.66709 0.00037 0.00149 0.00000 0.00149 5.66858 d22 2.90517 -0.00020 0.00348 0.00000 0.00348 2.90865 d23 0.85546 -0.00026 0.00348 0.00000 0.00348 0.85894 d24 4.97481 -0.00013 0.00308 0.00000 0.00308 4.97789 d25 3.24301 -0.00006 0.00148 0.00000 0.00148 3.24448 d26 1.16425 -0.00006 0.00182 0.00000 0.00182 1.16607 d27 5.32667 -0.00001 0.00172 0.00000 0.00172 5.32839 d28 3.42711 0.00002 0.00847 0.00000 0.00847 3.43557 d29 1.37568 0.00008 0.00856 0.00000 0.00856 1.38425 d30 5.48562 0.00024 0.00839 0.00000 0.00839 5.49401 d31 3.10927 -0.00002 0.02257 0.00000 0.02257 3.13184 d32 1.07736 0.00005 0.02359 0.00000 0.02359 1.10095 d33 5.22628 0.00025 0.02528 0.00000 0.02528 5.25156 d34 1.04654 -0.00024 0.00408 0.00000 0.00408 1.05061 d35 -1.09094 -0.00005 0.00380 0.00000 0.00380 -1.08714 d36 3.14376 -0.00014 0.00414 0.00000 0.00414 3.14790 d37 -2.95242 -0.00048 -0.03096 0.00000 -0.03096 -2.98338 d38 1.23625 0.00021 -0.02982 0.00000 -0.02982 1.20644 d39 -0.87201 0.00033 -0.03014 0.00000 -0.03014 -0.90215 d5 9.97515 -0.00014 0.00192 0.00000 0.00192 9.97707 d9 6.02139 0.01046 0.00000 0.00000 0.00000 6.02139 Item Value Threshold Converged? Maximum Force 0.001234 0.002500 YES RMS Force 0.000324 0.001667 YES Maximum Displacement 0.030958 0.010000 NO RMS Displacement 0.006482 0.006667 YES Predicted change in Energy=-2.069184D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.363979( 1) 3 3 N 2 1.343313( 2) 1 121.556( 42) 4 4 C 3 1.341297( 3) 2 119.132( 43) 1 0.616( 82) 0 5 5 C 4 1.365457( 4) 3 121.488( 44) 2 -0.660( 83) 0 6 6 C 1 1.405381( 5) 2 121.439( 45) 3 0.727( 84) 0 7 7 C 6 1.537436( 6) 1 123.255( 46) 2 182.789( 85) 0 8 8 Si 7 1.960271( 7) 6 113.130( 47) 1 571.644( 86) 0 9 9 C 8 1.900628( 8) 7 112.217( 48) 6 299.484( 87) 0 10 10 C 8 1.880533( 9) 7 112.108( 49) 6 183.073( 88) 0 11 11 C 8 1.881933( 10) 7 108.976( 50) 6 60.248( 89) 0 12 12 Si 7 1.953383( 11) 6 113.887( 51) 1 345.000( 90) 0 13 13 C 12 1.880567( 12) 7 114.275( 52) 6 185.211( 91) 0 14 14 C 12 1.893933( 13) 7 108.860( 53) 6 69.555( 92) 0 15 15 C 12 1.886668( 14) 7 110.998( 54) 6 306.362( 93) 0 16 16 C 3 1.495585( 15) 2 119.830( 55) 1 181.433( 94) 0 17 17 H 1 1.062089( 16) 2 117.251( 56) 3 180.487( 95) 0 18 18 H 2 1.069430( 17) 1 121.652( 57) 6 180.349( 96) 0 19 19 H 4 1.068770( 18) 3 116.961( 58) 2 178.951( 97) 0 20 20 H 5 1.062054( 19) 4 117.551( 59) 3 178.318( 98) 0 21 21 H 7 1.098300( 20) 6 104.936( 60) 1 458.965( 99) 0 22 22 H 9 1.087743( 21) 8 107.609( 61) 7 207.284(100) 0 23 23 H 9 1.086836( 22) 8 114.007( 62) 7 89.980(101) 0 24 24 H 9 1.088400( 23) 8 113.393( 63) 7 324.786(102) 0 25 25 H 10 1.088565( 24) 8 107.334( 64) 7 166.653(103) 0 26 26 H 10 1.087439( 25) 8 112.678( 65) 7 49.214(104) 0 27 27 H 10 1.080996( 26) 8 114.460( 66) 7 285.212(105) 0 28 28 H 11 1.088164( 27) 8 109.881( 67) 7 185.895(106) 0 29 29 H 11 1.086591( 28) 8 112.213( 68) 7 66.811(107) 0 30 30 H 11 1.087999( 29) 8 112.457( 69) 7 305.294(108) 0 31 31 H 13 1.089144( 30) 12 106.879( 70) 7 196.844(109) 0 32 32 H 13 1.083895( 31) 12 113.468( 71) 7 79.311(110) 0 33 33 H 13 1.085324( 32) 12 113.853( 72) 7 314.784(111) 0 34 34 H 14 1.088729( 33) 12 108.771( 73) 7 179.441(112) 0 35 35 H 14 1.089229( 34) 12 109.630( 74) 7 63.080(113) 0 36 36 H 14 1.084546( 35) 12 117.168( 75) 7 300.892(114) 0 37 37 H 15 1.085398( 36) 12 115.282( 76) 7 60.196(115) 0 38 38 H 15 1.086797( 37) 12 111.375( 77) 7 -62.289(116) 0 39 39 H 15 1.088849( 38) 12 108.582( 78) 7 180.361(117) 0 40 40 H 16 1.077629( 39) 3 108.803( 79) 2 -170.935(118) 0 41 41 H 16 1.079460( 40) 3 109.013( 80) 2 69.124(119) 0 42 42 H 16 1.078915( 41) 3 108.973( 81) 2 -51.690(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.363979 3 7 0 1.144677 0.000000 2.066977 4 6 0 2.314212 0.012599 1.410390 5 6 0 2.366153 0.011983 0.045921 6 6 0 1.198969 -0.015215 -0.733033 7 6 0 1.249281 0.046718 -2.268396 8 14 0 2.771230 -0.926932 -3.028881 9 6 0 4.437764 -0.235337 -2.431597 10 6 0 2.857612 -0.755671 -4.899606 11 6 0 2.648175 -2.738302 -2.533435 12 14 0 -0.465462 -0.315043 -3.131236 13 6 0 -0.384832 -0.394718 -5.008384 14 6 0 -1.641046 1.129312 -2.786530 15 6 0 -1.187771 -1.954264 -2.539004 16 6 0 1.099833 -0.032451 3.561537 17 1 0 -0.944172 0.008029 -0.486322 18 1 0 -0.910329 0.006009 1.925179 19 1 0 3.202920 0.029607 2.003836 20 1 0 3.325000 0.050033 -0.409186 21 1 0 1.463596 1.098179 -2.502412 22 1 0 5.176734 -0.447030 -3.201204 23 1 0 4.809305 -0.700674 -1.522404 24 1 0 4.433791 0.844551 -2.295803 25 1 0 3.838003 -1.110223 -5.212815 26 1 0 2.773965 0.276849 -5.230406 27 1 0 2.124037 -1.340214 -5.436942 28 1 0 3.538607 -3.272332 -2.859080 29 1 0 1.794216 -3.231794 -2.989397 30 1 0 2.568501 -2.870099 -1.456392 31 1 0 -1.406186 -0.295148 -5.373292 32 1 0 -0.007117 -1.338470 -5.384539 33 1 0 0.192445 0.407236 -5.457327 34 1 0 -2.592908 0.930844 -3.276325 35 1 0 -1.242744 2.039749 -3.232491 36 1 0 -1.859166 1.353277 -1.748019 37 1 0 -1.381356 -2.017296 -1.472871 38 1 0 -0.541961 -2.788739 -2.799212 39 1 0 -2.136295 -2.119392 -3.047557 40 1 0 2.094155 0.133218 3.942540 41 1 0 0.738284 -0.997876 3.881644 42 1 0 0.446671 0.752409 3.910007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363979 0.000000 3 N 2.362769 1.343313 0.000000 4 C 2.710154 2.314712 1.341297 0.000000 5 C 2.366628 2.708523 2.361528 1.365457 0.000000 6 C 1.405381 2.415619 2.800577 2.416361 1.403505 7 C 2.590079 3.841489 4.336887 3.829976 2.569956 8 Si 4.208686 5.275996 5.428872 4.560560 3.240379 9 C 5.065748 5.844274 5.580052 4.396796 3.238957 10 C 5.722160 6.926000 7.213769 6.379778 5.028823 11 C 4.574869 5.449860 5.560809 4.820036 3.781096 12 Si 3.181281 4.530217 5.450983 5.334820 4.268409 13 C 5.038632 6.396164 7.249547 6.975056 5.768824 14 C 3.425365 4.603814 5.708951 5.874117 5.032777 15 C 3.417088 4.523629 5.520373 5.632952 4.814388 16 C 3.727631 2.457630 1.495585 2.470664 3.736990 17 H 1.062089 2.077291 3.298892 3.770226 3.352841 18 H 2.129566 1.069430 2.059901 3.265382 3.777166 19 H 3.778218 3.266342 2.059425 1.068770 2.129300 20 H 3.350457 3.768586 3.299651 2.081814 1.062054 21 H 3.100028 4.277510 4.710310 4.148741 2.913491 22 H 6.102960 6.916597 6.649139 5.447210 4.319014 23 H 5.092943 5.652572 5.177268 3.916061 2.989401 24 H 5.063841 5.810833 5.528597 4.349785 3.232951 25 H 6.567823 7.695263 7.841044 6.888360 5.574943 26 H 5.926945 7.159431 7.482181 6.661935 5.298689 27 H 5.988994 7.249844 7.685319 6.982280 5.652331 28 H 5.603948 6.408130 6.380055 5.524336 4.538767 29 H 4.753967 5.711006 6.036002 5.491321 4.479102 30 H 4.117735 4.773799 4.762234 4.073457 3.256422 31 H 5.562080 6.888780 7.870935 7.743023 6.610048 32 H 5.548407 6.879975 7.657887 7.306506 6.078325 33 H 5.475883 6.836160 7.595244 7.198831 5.930175 34 H 4.280649 5.396487 6.586873 6.847504 6.039364 35 H 4.019202 5.180012 6.159928 6.190122 5.280526 36 H 2.888499 3.869417 5.040697 5.402782 4.782323 37 H 2.854290 3.745042 4.793834 5.107924 4.524215 38 H 3.988280 5.040134 5.856757 5.807406 4.939226 39 H 4.282894 5.340153 6.435453 6.650240 5.863822 40 H 4.466190 3.324486 2.106417 2.544555 3.907982 41 H 4.075289 2.807037 2.110433 3.100275 4.287486 42 H 4.006718 2.692191 2.109524 3.206730 4.377648 6 7 8 9 10 6 C 0.000000 7 C 1.537436 0.000000 8 Si 2.928165 1.960271 0.000000 9 C 3.663792 3.205092 1.900628 0.000000 10 C 4.545295 3.186506 1.880533 2.976357 0.000000 11 C 3.571673 3.127857 1.881933 3.078610 3.094100 12 Si 2.934554 1.953383 3.295612 4.953532 3.790000 13 C 4.575049 3.220671 3.763298 5.470162 3.264286 14 C 3.686798 3.129610 4.873916 6.240207 5.315654 15 C 3.566226 3.164867 4.119354 5.883272 4.834686 16 C 4.295748 5.832386 6.857643 6.862988 8.672011 17 H 2.157419 2.826397 4.598148 5.727875 5.874850 18 H 3.393476 4.717166 6.242353 6.902308 7.832958 19 H 3.392385 4.697762 5.140969 4.611735 6.956537 20 H 2.151544 2.786625 2.850249 2.325903 4.586009 21 H 2.107220 1.098300 2.467418 3.260208 3.335652 22 H 4.701165 4.066793 2.458953 1.087743 2.891047 23 H 3.758655 3.713337 2.544487 1.086836 3.900977 24 H 3.693985 3.283047 2.537650 1.088400 3.438727 25 H 5.313378 4.087737 2.437451 2.976628 1.088565 26 H 4.774127 3.339330 2.509146 3.296043 1.087439 27 H 4.973745 3.567697 2.527533 3.950467 1.080996 28 H 4.539030 4.075048 2.473581 3.196024 3.310753 29 H 3.973900 3.400800 2.503698 4.034630 3.303164 30 H 3.247958 3.302653 2.507931 3.374485 4.050940 31 H 5.328902 4.099848 4.831793 6.542851 4.314676 32 H 4.984191 3.634230 3.665748 5.449197 2.963358 33 H 4.848764 3.378780 3.785167 5.252683 2.960831 34 H 4.662800 4.069400 5.682125 7.176622 5.931909 35 H 4.053656 3.333442 4.995462 6.171355 5.235128 36 H 3.500737 3.411793 5.317944 6.530108 6.052120 37 H 3.348696 3.437043 4.566622 6.160901 5.594914 38 H 3.871998 3.395605 3.807402 5.608268 4.483538 39 H 4.572589 4.094051 5.050358 6.866391 5.498083 40 H 4.762812 6.268734 7.084000 6.801321 8.919447 41 H 4.740580 6.259017 7.203697 7.356944 9.036623 42 H 4.765818 6.270156 7.508124 7.557805 9.257226 11 12 13 14 15 11 C 0.000000 12 Si 3.990525 0.000000 13 C 4.562553 1.880567 0.000000 14 C 5.780996 1.893933 2.972773 0.000000 15 C 3.915256 1.886668 3.028982 3.126527 0.000000 16 C 6.845998 6.879188 8.705115 7.011424 6.792871 17 H 4.963664 2.707233 4.574288 2.652144 2.850164 18 H 6.330359 5.086091 6.964986 4.898567 4.883500 19 H 5.343771 6.320188 7.888171 6.900794 6.622031 20 H 3.570062 4.680858 5.925645 5.610545 5.377585 21 H 4.015318 2.472626 3.453306 3.117771 4.043327 22 H 3.476989 5.644173 5.848047 7.009917 6.573978 23 H 3.137610 5.528130 6.262964 6.823041 6.210466 24 H 4.010204 5.103459 5.666835 6.101275 6.284463 25 H 3.353417 4.846142 4.287899 6.397058 5.755004 26 H 4.047297 3.905219 3.237019 5.117768 5.283641 27 H 3.264923 3.615627 2.715152 5.224854 4.443329 28 H 1.088164 4.985198 5.319168 6.797686 4.917153 29 H 1.086591 3.692384 4.107744 5.555306 3.275238 30 H 1.087999 4.305618 5.240834 5.956916 4.015019 31 H 5.520112 2.431496 1.089144 2.962361 3.291437 32 H 4.139916 2.516915 1.083895 3.938188 3.141690 33 H 4.947137 2.522940 1.085324 3.319072 3.999786 34 H 6.440767 2.469679 3.103666 1.088729 3.292705 35 H 6.201428 2.481826 3.133120 1.089229 4.054144 36 H 6.137917 2.576624 3.982352 1.084546 3.466447 37 H 4.228684 2.546901 4.015678 3.419690 1.085398 38 H 3.201586 2.497051 3.261360 4.069309 1.086797 39 H 4.851652 2.460561 3.144354 3.296586 1.088849 40 H 7.105690 7.535973 9.302857 7.760433 7.559036 41 H 6.915924 7.148130 8.980968 7.392610 6.771195 42 H 7.651774 7.179871 9.030227 7.024544 7.182424 16 17 18 19 20 16 C 0.000000 17 H 4.534838 0.000000 18 H 2.592277 2.411740 0.000000 19 H 2.617873 4.837326 4.114069 0.000000 20 H 4.552451 4.270074 4.836240 2.416195 0.000000 21 H 6.179169 3.324213 5.141198 4.947056 2.990823 22 H 7.907444 6.711419 7.971034 5.587089 3.386939 23 H 6.328757 5.888821 6.715613 3.943114 2.001494 24 H 6.796531 5.735545 6.861448 4.545995 2.328089 25 H 9.254643 6.816114 8.645438 7.333661 4.968321 26 H 8.955259 6.033501 8.052936 7.251165 4.857906 27 H 9.150512 5.978319 8.075923 7.642354 5.352889 28 H 7.593996 6.040368 7.309562 5.887566 4.133487 29 H 7.323436 4.925506 6.476959 6.128096 4.446479 30 H 5.948852 4.643654 5.639972 4.558943 3.193134 31 H 9.283335 4.918114 7.321492 8.704673 6.866266 32 H 9.108420 5.165623 7.487016 8.170928 6.146957 33 H 9.075053 5.114895 7.475191 8.054471 5.951824 34 H 7.830750 3.369576 5.544551 7.892019 6.634602 35 H 7.479338 3.429063 5.554112 7.157075 5.726631 36 H 6.234365 2.058831 4.025892 6.438419 5.510580 37 H 5.953249 2.294853 3.982759 6.106790 5.249291 38 H 7.124026 3.651458 5.501471 6.710922 5.359499 39 H 7.649051 3.536524 5.545127 7.657806 6.441517 40 H 1.077629 5.372329 3.621167 2.235771 4.523210 41 H 1.079460 4.787654 2.748357 3.264401 5.118636 42 H 1.078915 4.670787 2.517559 3.428242 5.237704 21 22 23 24 25 21 H 0.000000 22 H 4.082079 0.000000 23 H 3.923016 1.737155 0.000000 24 H 2.988156 1.743530 1.768297 0.000000 25 H 4.226243 2.505714 3.838006 3.561610 0.000000 26 H 3.135858 3.227222 4.341364 3.418949 1.748272 27 H 3.872133 3.887835 4.789915 4.469331 1.743791 28 H 4.851211 3.283724 3.164618 4.250572 3.210050 29 H 4.369797 4.386479 4.201119 4.905611 3.690760 30 H 4.249965 3.964658 3.119611 4.240584 4.338147 31 H 4.291732 6.933676 7.322985 6.698895 5.309578 32 H 4.050545 5.695080 6.206513 5.833314 3.855715 33 H 3.290099 5.537418 6.166561 5.308060 3.956332 34 H 4.133059 7.891231 7.780158 7.095307 7.019442 35 H 2.957000 6.884384 6.860146 5.876133 6.297459 36 H 3.416860 7.406534 6.981269 6.337206 7.108542 37 H 4.342798 6.961423 6.329315 6.533248 6.484726 38 H 4.383889 6.192630 5.884412 6.181612 5.275128 39 H 4.858926 7.503385 7.251222 7.246801 6.434205 40 H 6.547226 7.802055 6.158980 6.700509 9.402536 41 H 6.758380 8.376754 6.772391 7.430488 9.608853 42 H 6.501755 8.624470 7.117241 7.376835 9.909410 26 27 28 29 30 26 H 0.000000 27 H 1.754980 0.000000 28 H 4.336422 3.518446 0.000000 29 H 4.276985 3.110841 1.749721 0.000000 30 H 4.918199 4.287526 1.752265 1.755120 0.000000 31 H 4.221523 3.682213 6.295702 4.954737 6.145780 32 H 3.219850 2.131800 4.763395 3.544881 4.940652 33 H 2.594753 2.604813 5.611320 4.679624 5.691577 34 H 5.748867 5.663528 7.445553 6.054482 6.663293 35 H 4.820107 5.255376 7.156742 6.088627 6.464265 36 H 5.895051 6.060442 7.194906 5.992587 6.125862 37 H 6.053831 5.334799 5.263338 3.722784 4.040905 38 H 5.128733 4.020372 4.109560 2.385413 3.388917 39 H 5.883660 4.946383 5.793903 4.085308 5.022995 40 H 9.199224 9.494556 7.742496 7.711357 6.196240 41 H 9.423289 9.427277 7.645411 7.301821 5.945548 42 H 9.444026 9.724099 8.460446 8.080318 6.813440 31 32 33 34 35 31 H 0.000000 32 H 1.745291 0.000000 33 H 1.748149 1.758582 0.000000 34 H 2.703449 4.034931 3.576188 0.000000 35 H 3.171985 4.191712 3.110427 1.747723 0.000000 36 H 4.008129 4.888749 4.343163 1.747154 1.747820 37 H 4.263765 4.201249 4.922509 3.662218 4.424374 38 H 3.686566 3.012185 4.221277 4.274263 4.898277 39 H 3.044661 3.256489 4.196887 3.092696 4.258061 40 H 9.960954 9.673450 9.594222 8.643888 8.139461 41 H 9.526091 9.302354 9.459844 8.127320 7.985146 42 H 9.524185 9.537625 9.377138 7.804758 7.451620 36 37 38 39 40 36 H 0.000000 37 H 3.415372 0.000000 38 H 4.471726 1.748968 0.000000 39 H 3.718202 1.749284 1.746884 0.000000 40 H 7.035607 6.784582 7.806290 8.475401 0.000000 41 H 6.630820 5.848326 7.034206 7.585172 1.766767 42 H 6.139315 6.323632 7.650539 7.957805 1.760301 41 42 41 H 0.000000 42 H 1.774639 0.000000 Interatomic angles: C1-C2-N3=121.556 C2-N3-C4=119.1324 N3-C4-C5=121.4884 C2-C1-C6=121.439 C1-C6-C7=123.2552 C6-C7-Si8=113.1304 C7-Si8-C9=112.2174 C7-Si8-C10=112.1081 C9-Si8-C10=103.8394 C7-Si8-C11=108.9758 C9-Si8-C11=108.9556 C10-Si8-C11=110.6434 C6-C7-Si12=113.8869 Si8-C7-Si12=114.7209 C7-Si12-C13=114.2753 C7-Si12-C14=108.8596 C13-Si12-C14=103.9219 C7-Si12-C15=110.9976 C13-Si12-C15=107.0339 C14-Si12-C15=111.5818 C2-N3-C16=119.8296 C4-N3-C16=121.0328 C2-C1-H17=117.2512 C6-C1-H17=121.3094 C1-C2-H18=121.6524 N3-C2-H18=116.7906 N3-C4-H19=116.9609 C5-C4-H19=121.5495 C4-C5-H20=117.5507 C6-C7-H21=104.9357 Si8-C7-H21=103.9661 Si12-C7-H21=104.7426 Si8-C9-H22=107.6093 Si8-C9-H23=114.0067 H22-C9-H23=106.0402 Si8-C9-H24=113.3932 H22-C9-H24=106.4901 H23-C9-H24=108.7648 Si8-C10-H25=107.3335 Si8-C10-H26=112.6781 H25-C10-H26=106.9182 Si8-C10-H27=114.4604 H25-C10-H27=106.9795 H26-C10-H27=108.0608 Si8-C11-H28=109.8812 Si8-C11-H29=112.2131 H28-C11-H29=107.1355 Si8-C11-H30=112.4574 H28-C11-H30=107.2608 H29-C11-H30=107.6278 Si12-C13-H31=106.879 Si12-C13-H32=113.4682 H31-C13-H32=106.8649 Si12-C13-H33=113.8532 H31-C13-H33=107.0165 H32-C13-H33=108.3284 Si12-C14-H34=108.7705 Si12-C14-H35=109.63 H34-C14-H35=106.7311 Si12-C14-H36=117.168 H34-C14-H36=107.0133 H35-C14-H36=107.0367 Si12-C15-H37=115.2818 Si12-C15-H38=111.3748 H37-C15-H38=107.2518 Si12-C15-H39=108.582 H37-C15-H39=107.133 H38-C15-H39=106.8209 N3-C16-H40=108.8029 N3-C16-H41=109.0134 H40-C16-H41=109.9799 N3-C16-H42=108.9734 H40-C16-H42=109.4243 H41-C16-H42=110.6134 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.630433 -1.188245 -0.058799 2 6 0 -2.984526 -1.175065 0.104595 3 7 0 -3.693493 -0.038347 0.005970 4 6 0 -3.054479 1.107761 -0.271838 5 6 0 -1.700329 1.145946 -0.442984 6 6 0 -0.912480 -0.009380 -0.323213 7 6 0 0.603850 0.015555 -0.575861 8 14 0 1.460746 1.666064 0.043985 9 6 0 0.768835 3.206426 -0.828330 10 6 0 3.296562 1.705900 -0.361724 11 6 0 1.187069 1.838712 1.897891 12 14 0 1.520346 -1.627644 -0.050851 13 6 0 3.392654 -1.553466 -0.210527 14 6 0 1.016479 -3.015455 -1.237056 15 6 0 1.135754 -2.073090 1.741685 16 6 0 -5.172900 -0.062987 0.223968 17 1 0 -1.139472 -2.126232 0.025887 18 1 0 -3.533579 -2.069201 0.311341 19 1 0 -3.654251 1.988034 -0.359366 20 1 0 -1.262346 2.081961 -0.687943 21 1 0 0.708140 0.056898 -1.668417 22 1 0 1.551080 3.962250 -0.831127 23 1 0 -0.081615 3.656292 -0.322793 24 1 0 0.504701 3.031326 -1.869573 25 1 0 3.640496 2.727264 -0.208428 26 1 0 3.502085 1.455211 -1.399721 27 1 0 3.907118 1.069956 0.263854 28 1 0 1.565720 2.799822 2.239930 29 1 0 1.707098 1.070177 2.463227 30 1 0 0.134391 1.791523 2.168782 31 1 0 3.752861 -2.581088 -0.188665 32 1 0 3.875486 -1.033508 0.608830 33 1 0 3.736694 -1.116062 -1.142322 34 1 0 1.535700 -3.928082 -0.949218 35 1 0 1.346294 -2.772018 -2.246204 36 1 0 -0.039225 -3.256503 -1.297265 37 1 0 0.086771 -2.243811 1.962083 38 1 0 1.487798 -1.304827 2.425032 39 1 0 1.669572 -2.987930 1.994073 40 1 0 -5.580598 0.895741 -0.051546 41 1 0 -5.371541 -0.262577 1.266051 42 1 0 -5.606551 -0.829731 -0.399016 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5540726 0.3065808 0.2272878 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1418.9296910089 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65562865 A.U. after 10 cycles Convg = 0.5844D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000258815 -0.004393942 -0.000271836 2 6 -0.000042197 0.000258048 -0.000019380 3 7 0.000384699 -0.000812220 -0.000041868 4 6 -0.000071502 0.000134785 0.000025345 5 6 -0.000063963 0.000203840 -0.000010924 6 6 0.000352274 0.007320914 0.000441616 7 6 0.000741839 -0.005551453 -0.000763000 8 14 -0.000158017 -0.000539247 0.000512490 9 6 -0.000040456 0.000081924 -0.000153501 10 6 -0.000111968 -0.000138585 0.000003725 11 6 0.000080810 -0.000003871 -0.000060739 12 14 -0.000324773 0.002598862 0.000108561 13 6 0.000085277 -0.000011160 0.000004397 14 6 -0.000082781 0.000005492 -0.000044867 15 6 -0.000190224 0.000266037 0.000331704 16 6 -0.000283348 0.000546654 0.000004804 17 1 -0.000307948 -0.000006645 -0.000218422 18 1 -0.000030183 -0.000071526 0.000058103 19 1 -0.000014480 -0.000029921 -0.000028982 20 1 -0.000108127 0.000080169 0.000055935 21 1 -0.000009910 -0.000060844 0.000181859 22 1 -0.000025317 0.000092655 -0.000076059 23 1 0.000219545 0.000019744 -0.000179351 24 1 -0.000052770 -0.000047169 0.000187668 25 1 0.000048711 0.000078023 -0.000002587 26 1 -0.000142284 0.000048170 -0.000004703 27 1 -0.000088959 -0.000095672 -0.000057094 28 1 -0.000000707 -0.000010766 -0.000037068 29 1 0.000001856 0.000014367 0.000037995 30 1 0.000009358 0.000060973 0.000037522 31 1 0.000006338 0.000011332 -0.000022599 32 1 0.000014069 0.000048565 -0.000016032 33 1 0.000164219 0.000015260 -0.000041949 34 1 -0.000049251 0.000051084 -0.000004321 35 1 -0.000002590 -0.000024783 -0.000023672 36 1 0.000118970 0.000030508 0.000079838 37 1 0.000075579 -0.000082716 0.000089521 38 1 0.000160076 0.000045837 -0.000130600 39 1 -0.000022773 0.000045169 0.000074186 40 1 0.000076390 -0.000218359 -0.000034972 41 1 0.000132345 0.000061935 0.000035131 42 1 -0.000189011 -0.000021468 -0.000025875 ------------------------------------------------------------------- Cartesian Forces: Max 0.007320914 RMS 0.000955573 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000017( 1) 3 N 2 -0.000128( 2) 1 0.000122( 42) 4 C 3 -0.000242( 3) 2 -0.000694( 43) 1 0.001647( 82) 0 5 C 4 -0.000052( 4) 3 -0.000422( 44) 2 0.000618( 83) 0 6 C 1 0.000369( 5) 2 0.000699( 45) 3 0.000919( 84) 0 7 C 6 -0.000140( 6) 1 -0.002168( 46) 2 0.000450( 85) 0 8 Si 7 -0.000065( 7) 6 0.001425( 47) 1 0.000229( 86) 0 9 C 8 0.000073( 8) 7 0.000322( 48) 6 -0.000837( 87) 0 10 C 8 0.000037( 9) 7 -0.000764( 49) 6 -0.001061( 88) 0 11 C 8 -0.000070( 10) 7 0.000194( 50) 6 -0.000293( 89) 0 12 Si 7 -0.000692( 11) 6 -0.000370( 51) 1 0.010399( 90) 0 13 C 12 0.000085( 12) 7 -0.001106( 52) 6 0.000042( 91) 0 14 C 12 0.000058( 13) 7 -0.000366( 53) 6 0.000117( 92) 0 15 C 12 -0.000133( 14) 7 -0.000905( 54) 6 0.000751( 93) 0 16 C 3 -0.000021( 15) 2 -0.000664( 55) 1 -0.000856( 94) 0 17 H 1 0.000374( 16) 2 0.000107( 56) 3 -0.000017( 95) 0 18 H 2 0.000056( 17) 1 0.000068( 57) 6 0.000123( 96) 0 19 H 4 -0.000029( 18) 3 0.000032( 58) 2 0.000053( 97) 0 20 H 5 -0.000119( 19) 4 -0.000012( 59) 3 -0.000150( 98) 0 21 H 7 -0.000099( 20) 6 -0.000341( 60) 1 0.000013( 99) 0 22 H 9 0.000019( 21) 8 -0.000039( 61) 7 0.000234( 100) 0 23 H 9 -0.000083( 22) 8 0.000399( 62) 7 0.000357( 101) 0 24 H 9 -0.000023( 23) 8 0.000011( 63) 7 0.000376( 102) 0 25 H 10 0.000019( 24) 8 0.000013( 64) 7 -0.000176( 103) 0 26 H 10 0.000058( 25) 8 -0.000044( 65) 7 -0.000260( 104) 0 27 H 10 0.000140( 26) 8 -0.000032( 66) 7 -0.000035( 105) 0 28 H 11 0.000016( 27) 8 -0.000010( 67) 7 -0.000067( 106) 0 29 H 11 -0.000024( 28) 8 0.000011( 68) 7 -0.000062( 107) 0 30 H 11 0.000029( 29) 8 -0.000135( 69) 7 -0.000017( 108) 0 31 H 13 0.000003( 30) 12 0.000046( 70) 7 0.000025( 109) 0 32 H 13 -0.000032( 31) 12 0.000061( 71) 7 -0.000057( 110) 0 33 H 13 0.000116( 32) 12 0.000003( 72) 7 0.000234( 111) 0 34 H 14 0.000036( 33) 12 0.000124( 73) 7 -0.000022( 112) 0 35 H 14 -0.000012( 34) 12 -0.000038( 74) 7 0.000051( 113) 0 36 H 14 0.000059( 35) 12 -0.000145( 75) 7 0.000208( 114) 0 37 H 15 0.000079( 36) 12 0.000084( 76) 7 -0.000208( 115) 0 38 H 15 0.000091( 37) 12 -0.000387( 77) 7 -0.000061( 116) 0 39 H 15 -0.000022( 38) 12 -0.000001( 78) 7 -0.000170( 117) 0 40 H 16 0.000025( 39) 3 -0.000087( 79) 2 -0.000441( 118) 0 41 H 16 -0.000089( 40) 3 0.000127( 80) 2 0.000200( 119) 0 42 H 16 0.000090( 41) 3 -0.000106( 81) 2 0.000311( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.010398509 RMS 0.001038690 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 27 out of a maximum of 130 on scan point 19 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 16 18 17 19 20 21 22 23 24 26 27 Maximum step size ( 0.071) exceeded in linear search. -- Step size scaled by 0.562 Quartic linear search produced a step of 1.00000. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57755 0.00002 -0.00009 0.00000 -0.00009 2.57746 r2 2.53849 -0.00013 0.00023 0.00000 0.00023 2.53872 r3 2.53468 -0.00024 -0.00023 0.00000 -0.00023 2.53446 r4 2.58034 -0.00005 0.00019 0.00000 0.00019 2.58053 r5 2.65578 0.00037 0.00004 0.00000 0.00004 2.65583 r6 2.90533 -0.00014 0.00039 0.00000 0.00039 2.90572 r7 3.70437 -0.00006 0.00018 0.00000 0.00018 3.70456 r8 3.59167 0.00007 -0.00005 0.00000 -0.00005 3.59162 r9 3.55369 0.00004 -0.00024 0.00000 -0.00024 3.55345 r10 3.55634 -0.00007 0.00017 0.00000 0.00017 3.55650 r11 3.69136 -0.00069 -0.00051 0.00000 -0.00051 3.69085 r12 3.55376 0.00008 0.00006 0.00000 0.00006 3.55382 r13 3.57901 0.00006 0.00004 0.00000 0.00004 3.57906 r14 3.56529 -0.00013 0.00006 0.00000 0.00006 3.56535 r15 2.82625 -0.00002 0.00004 0.00000 0.00004 2.82628 r16 2.00706 0.00037 -0.00011 0.00000 -0.00011 2.00695 r17 2.02093 0.00006 0.00007 0.00000 0.00007 2.02100 r18 2.01968 -0.00003 -0.00006 0.00000 -0.00006 2.01962 r19 2.00699 -0.00012 0.00019 0.00000 0.00019 2.00718 r20 2.07549 -0.00010 -0.00022 0.00000 -0.00022 2.07527 r21 2.05554 0.00002 0.00002 0.00000 0.00002 2.05555 r22 2.05382 -0.00008 -0.00003 0.00000 -0.00003 2.05379 r23 2.05678 -0.00002 0.00001 0.00000 0.00001 2.05679 r24 2.05709 0.00002 0.00005 0.00000 0.00005 2.05714 r25 2.05496 0.00006 -0.00008 0.00000 -0.00008 2.05488 r26 2.04279 0.00014 -0.00002 0.00000 -0.00002 2.04277 r27 2.05633 0.00002 0.00001 0.00000 0.00001 2.05634 r28 2.05336 -0.00002 0.00008 0.00000 0.00008 2.05344 r29 2.05602 0.00003 -0.00004 0.00000 -0.00004 2.05598 r30 2.05818 0.00000 0.00004 0.00000 0.00004 2.05823 r31 2.04826 -0.00003 0.00000 0.00000 0.00000 2.04826 r32 2.05097 0.00012 -0.00003 0.00000 -0.00003 2.05093 r33 2.05740 0.00004 0.00007 0.00000 0.00007 2.05747 r34 2.05835 -0.00001 0.00006 0.00000 0.00006 2.05841 r35 2.04950 0.00006 -0.00014 0.00000 -0.00014 2.04936 r36 2.05110 0.00008 -0.00005 0.00000 -0.00005 2.05106 r37 2.05375 0.00009 0.00010 0.00000 0.00010 2.05385 r38 2.05763 -0.00002 -0.00003 0.00000 -0.00003 2.05760 r39 2.03642 0.00002 -0.00007 0.00000 -0.00007 2.03635 r40 2.03988 -0.00009 -0.00008 0.00000 -0.00008 2.03980 r41 2.03885 0.00009 0.00015 0.00000 0.00015 2.03900 a1 2.12155 0.00012 0.00008 0.00000 0.00008 2.12163 a2 2.07925 -0.00069 0.00012 0.00000 0.00012 2.07937 a3 2.12037 -0.00042 -0.00014 0.00000 -0.00014 2.12023 a4 2.11951 0.00070 -0.00029 0.00000 -0.00029 2.11922 a5 2.15121 -0.00217 0.00115 0.00000 0.00115 2.15236 a6 1.97450 0.00143 -0.00314 0.00000 -0.00314 1.97136 a7 1.95856 0.00032 -0.00083 0.00000 -0.00083 1.95773 a8 1.95665 -0.00076 0.00240 0.00000 0.00240 1.95905 a9 1.90199 0.00019 -0.00116 0.00000 -0.00116 1.90083 a10 1.98770 -0.00037 -0.00007 0.00000 -0.00007 1.98763 a11 1.99448 -0.00111 0.00142 0.00000 0.00142 1.99591 a12 1.89996 -0.00037 -0.00049 0.00000 -0.00049 1.89947 a13 1.93727 -0.00091 -0.00012 0.00000 -0.00012 1.93716 a14 2.09142 -0.00066 -0.00106 0.00000 -0.00106 2.09036 a15 2.04642 0.00011 -0.00014 0.00000 -0.00014 2.04628 a16 2.12324 0.00007 0.00014 0.00000 0.00014 2.12338 a17 2.04135 0.00003 0.00016 0.00000 0.00016 2.04151 a18 2.05165 -0.00001 0.00005 0.00000 0.00005 2.05169 a19 1.83147 -0.00034 0.00031 0.00000 0.00031 1.83179 a20 1.87814 -0.00004 0.00002 0.00000 0.00002 1.87815 a21 1.98979 0.00040 0.00039 0.00000 0.00039 1.99019 a22 1.97908 0.00001 -0.00016 0.00000 -0.00016 1.97892 a23 1.87332 0.00001 -0.00048 0.00000 -0.00048 1.87285 a24 1.96660 -0.00004 0.00042 0.00000 0.00042 1.96702 a25 1.99771 -0.00003 -0.00013 0.00000 -0.00013 1.99759 a26 1.91779 -0.00001 -0.00008 0.00000 -0.00008 1.91771 a27 1.95849 0.00001 -0.00035 0.00000 -0.00035 1.95814 a28 1.96275 -0.00013 0.00048 0.00000 0.00048 1.96323 a29 1.86539 0.00005 -0.00022 0.00000 -0.00022 1.86518 a30 1.98039 0.00006 0.00007 0.00000 0.00007 1.98046 a31 1.98711 0.00000 0.00017 0.00000 0.00017 1.98728 a32 1.89840 0.00012 0.00078 0.00000 0.00078 1.89918 a33 1.91340 -0.00004 -0.00225 0.00000 -0.00225 1.91115 a34 2.04497 -0.00014 0.00146 0.00000 0.00146 2.04643 a35 2.01205 0.00008 0.00039 0.00000 0.00039 2.01244 a36 1.94386 -0.00039 0.00018 0.00000 0.00018 1.94403 a37 1.89511 0.00000 -0.00043 0.00000 -0.00043 1.89468 a38 1.89897 -0.00009 -0.00009 0.00000 -0.00009 1.89888 a39 1.90264 0.00013 -0.00012 0.00000 -0.00012 1.90252 a40 1.90194 -0.00011 0.00018 0.00000 0.00018 1.90212 d1 0.01075 0.00165 -0.00023 0.00000 -0.00023 0.01052 d2 -0.01152 0.00062 -0.00016 0.00000 -0.00016 -0.01168 d3 0.01269 0.00092 0.00020 0.00000 0.00020 0.01289 d4 3.19028 0.00045 0.00115 0.00000 0.00115 3.19143 d6 5.22699 -0.00084 -0.00787 0.00000 -0.00787 5.21912 d7 3.19523 -0.00106 -0.00918 0.00000 -0.00918 3.18604 d8 1.05152 -0.00029 -0.00829 0.00000 -0.00829 1.04323 d10 3.23253 0.00004 -0.00007 0.00000 -0.00007 3.23246 d11 1.21396 0.00012 0.00166 0.00000 0.00166 1.21562 d12 5.34703 0.00075 0.00034 0.00000 0.00034 5.34737 d13 3.16661 -0.00086 -0.00307 0.00000 -0.00307 3.16354 d14 3.15010 -0.00002 -0.00070 0.00000 -0.00070 3.14939 d15 3.14768 0.00012 0.00064 0.00000 0.00064 3.14832 d16 3.12328 0.00005 -0.00038 0.00000 -0.00038 3.12290 d17 3.11223 -0.00015 -0.00007 0.00000 -0.00007 3.11215 d18 8.01045 0.00001 0.00165 0.00000 0.00165 8.01210 d19 3.61778 0.00023 0.00141 0.00000 0.00141 3.61919 d20 1.57045 0.00036 0.00124 0.00000 0.00124 1.57169 d21 5.66858 0.00038 0.00149 0.00000 0.00149 5.67007 d22 2.90865 -0.00018 0.00348 0.00000 0.00348 2.91213 d23 0.85894 -0.00026 0.00348 0.00000 0.00348 0.86242 d24 4.97789 -0.00003 0.00308 0.00000 0.00308 4.98098 d25 3.24448 -0.00007 0.00148 0.00000 0.00148 3.24596 d26 1.16607 -0.00006 0.00182 0.00000 0.00182 1.16789 d27 5.32839 -0.00002 0.00172 0.00000 0.00172 5.33011 d28 3.43557 0.00003 0.00847 0.00000 0.00847 3.44404 d29 1.38425 -0.00006 0.00856 0.00000 0.00856 1.39281 d30 5.49401 0.00023 0.00839 0.00000 0.00839 5.50240 d31 3.13184 -0.00002 0.02257 0.00000 0.02257 3.15441 d32 1.10095 0.00005 0.02359 0.00000 0.02359 1.12454 d33 5.25156 0.00021 0.02528 0.00000 0.02528 5.27685 d34 1.05061 -0.00021 0.00408 0.00000 0.00408 1.05469 d35 -1.08714 -0.00006 0.00380 0.00000 0.00380 -1.08334 d36 3.14790 -0.00017 0.00414 0.00000 0.00414 3.15204 d37 -2.98338 -0.00044 -0.03096 0.00000 -0.03096 -3.01434 d38 1.20644 0.00020 -0.02982 0.00000 -0.02982 1.17662 d39 -0.90215 0.00031 -0.03014 0.00000 -0.03014 -0.93230 d5 9.97707 0.00023 0.00192 0.00000 0.00192 9.97898 d9 6.02139 0.01040 0.00000 0.00000 0.00000 6.02139 Item Value Threshold Converged? Maximum Force 0.002168 0.002500 YES RMS Force 0.000423 0.001667 YES Maximum Displacement 0.030958 0.010000 NO RMS Displacement 0.006482 0.006667 YES Predicted change in Energy=-1.232544D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.363933( 1) 3 3 N 2 1.343433( 2) 1 121.561( 42) 4 4 C 3 1.341177( 3) 2 119.139( 43) 1 0.603( 82) 0 5 5 C 4 1.365557( 4) 3 121.480( 44) 2 -0.669( 83) 0 6 6 C 1 1.405404( 5) 2 121.422( 45) 3 0.739( 84) 0 7 7 C 6 1.537640( 6) 1 123.321( 46) 2 182.855( 85) 0 8 8 Si 7 1.960368( 7) 6 112.951( 47) 1 571.754( 86) 0 9 9 C 8 1.900604( 8) 7 112.170( 48) 6 299.033( 87) 0 10 10 C 8 1.880405( 9) 7 112.245( 49) 6 182.547( 88) 0 11 11 C 8 1.882021( 10) 7 108.910( 50) 6 59.773( 89) 0 12 12 Si 7 1.953113( 11) 6 113.883( 51) 1 345.000( 90) 0 13 13 C 12 1.880598( 12) 7 114.357( 52) 6 185.207( 91) 0 14 14 C 12 1.893956( 13) 7 108.831( 53) 6 69.650( 92) 0 15 15 C 12 1.886701( 14) 7 110.991( 54) 6 306.382( 93) 0 16 16 C 3 1.495604( 15) 2 119.769( 55) 1 181.257( 94) 0 17 17 H 1 1.062032( 16) 2 117.243( 56) 3 180.447( 95) 0 18 18 H 2 1.069465( 17) 1 121.661( 57) 6 180.386( 96) 0 19 19 H 4 1.068738( 18) 3 116.970( 58) 2 178.929( 97) 0 20 20 H 5 1.062152( 19) 4 117.553( 59) 3 178.313( 98) 0 21 21 H 7 1.098186( 20) 6 104.954( 60) 1 459.060( 99) 0 22 22 H 9 1.087753( 21) 8 107.610( 61) 7 207.364(100) 0 23 23 H 9 1.086821( 22) 8 114.029( 62) 7 90.051(101) 0 24 24 H 9 1.088405( 23) 8 113.384( 63) 7 324.871(102) 0 25 25 H 10 1.088589( 24) 8 107.306( 64) 7 166.853(103) 0 26 26 H 10 1.087396( 25) 8 112.702( 65) 7 49.413(104) 0 27 27 H 10 1.080986( 26) 8 114.453( 66) 7 285.389(105) 0 28 28 H 11 1.088170( 27) 8 109.877( 67) 7 185.980(106) 0 29 29 H 11 1.086636( 28) 8 112.193( 68) 7 66.915(107) 0 30 30 H 11 1.087975( 29) 8 112.485( 69) 7 305.393(108) 0 31 31 H 13 1.089167( 30) 12 106.867( 70) 7 197.329(109) 0 32 32 H 13 1.083894( 31) 12 113.472( 71) 7 79.802(110) 0 33 33 H 13 1.085308( 32) 12 113.863( 72) 7 315.265(111) 0 34 34 H 14 1.088767( 33) 12 108.815( 73) 7 180.734(112) 0 35 35 H 14 1.089261( 34) 12 109.501( 74) 7 64.431(113) 0 36 36 H 14 1.084475( 35) 12 117.252( 75) 7 302.341(114) 0 37 37 H 15 1.085372( 36) 12 115.304( 76) 7 60.429(115) 0 38 38 H 15 1.086851( 37) 12 111.385( 77) 7 -62.071(116) 0 39 39 H 15 1.088833( 38) 12 108.557( 78) 7 180.599(117) 0 40 40 H 16 1.077591( 39) 3 108.798( 79) 2 -172.709(118) 0 41 41 H 16 1.079415( 40) 3 109.006( 80) 2 67.415(119) 0 42 42 H 16 1.078993( 41) 3 108.983( 81) 2 -53.417(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.363933 3 7 0 1.144723 0.000000 2.067085 4 6 0 2.314283 0.012328 1.410782 5 6 0 2.366305 0.011250 0.046216 6 6 0 1.199200 -0.015459 -0.732693 7 6 0 1.251798 0.047875 -2.268128 8 14 0 2.773972 -0.930848 -3.021872 9 6 0 4.439615 -0.233904 -2.428410 10 6 0 2.862814 -0.776873 -4.893855 11 6 0 2.649651 -2.738296 -2.512287 12 14 0 -0.461818 -0.311587 -3.133552 13 6 0 -0.381310 -0.389979 -5.010789 14 6 0 -1.635044 1.135251 -2.791103 15 6 0 -1.186457 -1.950510 -2.543240 16 6 0 1.098127 -0.028488 3.561691 17 1 0 -0.944192 0.007364 -0.486168 18 1 0 -0.910282 0.005608 1.925281 19 1 0 3.202941 0.029709 2.004234 20 1 0 3.325243 0.049179 -0.408938 21 1 0 1.469035 1.098846 -2.501113 22 1 0 5.178906 -0.449041 -3.196766 23 1 0 4.811917 -0.693289 -1.516524 24 1 0 4.434143 0.846728 -2.298683 25 1 0 3.842572 -1.137376 -5.202298 26 1 0 2.782731 0.252670 -5.234527 27 1 0 2.128206 -1.364360 -5.426528 28 1 0 3.540446 -3.275059 -2.832417 29 1 0 1.796293 -3.234925 -2.966069 30 1 0 2.568078 -2.862060 -1.434457 31 1 0 -1.401667 -0.280460 -5.375704 32 1 0 -0.012399 -1.336817 -5.387921 33 1 0 0.203475 0.406998 -5.458837 34 1 0 -2.594392 0.928594 -3.262649 35 1 0 -1.244425 2.038507 -3.258046 36 1 0 -1.836186 1.376512 -1.753114 37 1 0 -1.385415 -2.012940 -1.478087 38 1 0 -0.539296 -2.785200 -2.799600 39 1 0 -2.132302 -2.116118 -3.056572 40 1 0 2.097130 0.105354 3.942851 41 1 0 0.706265 -0.981532 3.883077 42 1 0 0.470023 0.777304 3.908693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363933 0.000000 3 N 2.362886 1.343433 0.000000 4 C 2.710417 2.314790 1.341177 0.000000 5 C 2.366783 2.708487 2.361419 1.365557 0.000000 6 C 1.405404 2.415401 2.800351 2.416334 1.403406 7 C 2.591080 3.842025 4.336799 3.829427 2.568979 8 Si 4.206317 5.272256 5.423874 4.555141 3.235260 9 C 5.065774 5.843523 5.578575 4.395118 3.237667 10 C 5.722679 6.925254 7.211799 6.377474 5.027123 11 C 4.564044 5.435439 5.543800 4.803007 3.766461 12 Si 3.182689 4.531857 5.452034 5.335037 4.267719 13 C 5.040386 6.398013 7.251011 6.976006 5.769201 14 C 3.428180 4.607221 5.711207 5.874859 5.032350 15 C 3.417637 4.525282 5.522136 5.634022 4.814136 16 C 3.727243 2.456997 1.495604 2.471257 3.737435 17 H 1.062032 2.077120 3.298896 3.770425 3.353034 18 H 2.129637 1.069465 2.059899 3.265359 3.777160 19 H 3.778448 3.266451 2.059392 1.068738 2.129351 20 H 3.350655 3.768651 3.299663 2.082013 1.062152 21 H 3.101789 4.278330 4.709679 4.147034 2.911502 22 H 6.102623 6.915394 6.647134 5.445036 4.317352 23 H 5.092646 5.650861 5.174091 3.912186 2.986562 24 H 5.065819 5.813203 5.531470 4.353178 3.236129 25 H 6.566802 7.692488 7.836832 6.884062 5.571859 26 H 5.933609 7.165690 7.487353 6.666134 5.302636 27 H 5.986480 7.245764 7.680036 6.977013 5.648002 28 H 5.593152 6.392974 6.361652 5.505917 4.523822 29 H 4.742254 5.695641 6.018465 5.474467 4.465023 30 H 4.104154 4.755775 4.741110 4.052395 3.238675 31 H 5.562511 6.889560 7.871332 7.742765 6.609079 32 H 5.551299 6.882933 7.661796 7.311361 6.083203 33 H 5.477769 6.837927 7.595465 7.197426 5.927905 34 H 4.270602 5.385018 6.576422 6.839269 6.033127 35 H 4.039674 5.202576 6.182277 6.210295 5.297668 36 H 2.887867 3.870704 5.037313 5.394222 4.771002 37 H 2.855879 3.748117 4.798100 5.112244 4.527278 38 H 3.985717 5.038173 5.854731 5.804859 4.935719 39 H 4.285709 5.344673 6.439620 6.652793 5.864338 40 H 4.467116 3.325638 2.106342 2.543065 3.907054 41 H 4.067002 2.794334 2.110327 3.112189 4.296842 42 H 4.012855 2.702022 2.109726 3.197818 4.370520 6 7 8 9 10 6 C 0.000000 7 C 1.537640 0.000000 8 Si 2.925436 1.960368 0.000000 9 C 3.663804 3.204257 1.900604 0.000000 10 C 4.545616 3.189048 1.880405 2.976497 0.000000 11 C 3.561545 3.126717 1.882021 3.079446 3.092650 12 Si 2.934415 1.953113 3.296406 4.952505 3.790559 13 C 4.576066 3.221949 3.768838 5.471230 3.269205 14 C 3.687021 3.128857 4.874570 6.237596 5.320574 15 C 3.565650 3.164541 4.117499 5.883248 4.826946 16 C 4.295594 5.832344 6.853175 6.862146 8.670090 17 H 2.157643 2.828320 4.597257 5.728515 5.876736 18 H 3.393403 4.718162 6.238990 6.901694 7.832569 19 H 3.392313 4.696846 5.135019 4.609467 6.953408 20 H 2.151524 2.784917 2.844605 2.323839 4.583741 21 H 2.107557 1.098186 2.468543 3.256663 3.344571 22 H 4.700819 4.065891 2.458950 1.087753 2.889960 23 H 3.758400 3.713311 2.544745 1.086821 3.900301 24 H 3.696018 3.281223 2.537508 1.088405 3.440941 25 H 5.312577 4.089779 2.436969 2.977780 1.088589 26 H 4.779746 3.344432 2.509310 3.294892 1.087396 27 H 4.971385 3.569032 2.527315 3.950855 1.080986 28 H 4.529377 4.074092 2.473601 3.196928 3.309025 29 H 3.963514 3.400055 2.503546 4.035140 3.300885 30 H 3.235650 3.300807 2.508358 3.376062 4.049976 31 H 5.328441 4.099477 4.837302 6.542880 4.320231 32 H 4.988497 3.639873 3.677888 5.458530 2.970604 33 H 4.848337 3.377658 3.786302 5.247773 2.965272 34 H 4.656528 4.069142 5.686372 7.178065 5.945633 35 H 4.070318 3.342706 5.002036 6.177415 5.241341 36 H 3.491763 3.400905 5.309162 6.514226 6.048299 37 H 3.350489 3.438898 4.566694 6.164337 5.589524 38 H 3.868583 3.393641 3.803389 5.606821 4.471424 39 H 4.572973 4.093488 5.047533 6.864941 5.488203 40 H 4.762519 6.268504 7.073838 6.796712 8.913583 41 H 4.741479 6.260560 7.208072 7.371005 9.040306 42 H 4.764729 6.268680 7.500579 7.545798 9.253419 11 12 13 14 15 11 C 0.000000 12 Si 3.994512 0.000000 13 C 4.576443 1.880598 0.000000 14 C 5.782795 1.893956 2.970721 0.000000 15 C 3.916285 1.886701 3.028584 3.128033 0.000000 16 C 6.829605 6.880396 8.706712 7.013024 6.795858 17 H 4.955755 2.709807 4.576780 2.657467 2.850177 18 H 6.316181 5.088568 6.967451 4.903636 4.885730 19 H 5.326063 6.320109 7.888824 6.900984 6.623263 20 H 3.556757 4.679263 5.925237 5.608807 5.376750 21 H 4.014677 2.473356 3.455264 3.117807 4.043758 22 H 3.479415 5.642752 5.848947 7.007457 6.572621 23 H 3.138311 5.529263 6.266697 6.821394 6.214116 24 H 4.010292 5.099915 5.663352 6.095962 6.282953 25 H 3.349950 4.846588 4.293770 6.401795 5.746556 26 H 4.046502 3.906352 3.236389 5.125038 5.277451 27 H 3.263803 3.615839 2.723955 5.230255 4.432145 28 H 1.088170 4.989085 5.333777 6.799871 4.917486 29 H 1.086636 3.697705 4.125113 5.559058 3.274951 30 H 1.087975 4.309537 5.253593 5.956947 4.019560 31 H 5.536541 2.431365 1.089167 2.956158 3.295184 32 H 4.161721 2.516993 1.083894 3.935424 3.138031 33 H 4.955684 2.523080 1.085308 3.320739 3.998808 34 H 6.442756 2.470341 3.113255 1.088767 3.284672 35 H 6.207885 2.480104 3.116829 1.089261 4.052970 36 H 6.134388 2.577629 3.981155 1.084475 3.480736 37 H 4.228175 2.547194 4.015248 3.420151 1.085372 38 H 3.202207 2.497256 3.263649 4.070709 1.086851 39 H 4.852878 2.460240 3.140780 3.299870 1.088833 40 H 7.075339 7.536413 9.303531 7.767621 7.554992 41 H 6.911125 7.144671 8.979623 7.382898 6.768964 42 H 7.638011 7.186600 9.035734 7.031834 7.198079 16 17 18 19 20 16 C 0.000000 17 H 4.534040 0.000000 18 H 2.590889 2.411688 0.000000 19 H 2.619027 4.837491 4.114051 0.000000 20 H 4.553238 4.270338 4.836336 2.416347 0.000000 21 H 6.177868 3.327912 5.142887 4.944455 2.987392 22 H 7.906096 6.711779 7.969961 5.584267 3.384711 23 H 6.326332 5.889426 6.714018 3.937927 1.997049 24 H 6.799926 5.737267 6.863835 4.549557 2.331712 25 H 9.250358 6.816555 8.642825 7.328391 4.965062 26 H 8.960491 6.041279 8.059916 7.254375 4.860251 27 H 9.145146 5.977325 8.072070 7.636407 5.348570 28 H 7.575603 6.032509 7.294343 5.867588 4.119480 29 H 7.306184 4.916564 6.461572 6.110680 4.434179 30 H 5.928860 4.633453 5.622308 4.537618 3.178097 31 H 9.283830 4.919318 7.323093 8.704143 6.864482 32 H 9.112659 5.167421 7.489407 8.176170 6.152326 33 H 9.075240 5.119012 7.478420 8.052116 5.947685 34 H 7.818077 3.358672 5.531976 7.883979 6.630168 35 H 7.501256 3.449491 5.577742 7.176763 5.740794 36 H 6.231483 2.067698 4.033270 6.428401 5.496269 37 H 5.958640 2.293514 3.985374 6.111627 5.252210 38 H 7.123668 3.648879 5.500068 6.708567 5.355710 39 H 7.654755 3.539457 5.551028 7.660362 6.440751 40 H 1.077591 5.373588 3.622853 2.233109 4.522110 41 H 1.079415 4.774121 2.724085 3.284213 5.132524 42 H 1.078993 4.680557 2.536667 3.413899 5.227273 21 22 23 24 25 21 H 0.000000 22 H 4.079587 0.000000 23 H 3.918676 1.737109 0.000000 24 H 2.982685 1.743629 1.768089 0.000000 25 H 4.234474 2.506342 3.836896 3.566175 0.000000 26 H 3.148549 3.222813 4.340044 3.420417 1.748294 27 H 3.880713 3.887984 4.789653 4.470981 1.743804 28 H 4.850933 3.286895 3.164450 4.251199 3.205824 29 H 4.370909 4.388216 4.201795 4.905461 3.686149 30 H 4.246696 3.967973 3.121717 4.240777 4.335377 31 H 4.290301 6.933983 7.326139 6.692929 5.316617 32 H 4.057185 5.704292 6.218992 5.838065 3.864587 33 H 3.290657 5.532150 6.163619 5.298914 3.961557 34 H 4.137676 7.894706 7.780287 7.094804 7.033134 35 H 2.969642 6.888457 6.868398 5.881059 6.304276 36 H 3.400159 7.391095 6.966873 6.316276 7.103858 37 H 4.344845 6.963472 6.336393 6.535927 6.478288 38 H 4.382727 6.189767 5.887092 6.178747 5.262039 39 H 4.859440 7.500171 7.253852 7.243691 6.423488 40 H 6.550283 7.796077 6.149201 6.705819 9.392800 41 H 6.757787 8.391200 6.789342 7.446729 9.612739 42 H 6.495154 8.611912 7.102652 7.365499 9.902032 26 27 28 29 30 26 H 0.000000 27 H 1.755008 0.000000 28 H 4.334644 3.517757 0.000000 29 H 4.275779 3.108543 1.749727 0.000000 30 H 4.918146 4.286401 1.752244 1.755140 0.000000 31 H 4.220586 3.692888 6.313510 4.976158 6.160923 32 H 3.219123 2.141130 4.786449 3.569251 4.961362 33 H 2.593587 2.615978 5.620588 4.691968 5.698572 34 H 5.767030 5.678286 7.449298 6.058132 6.660514 35 H 4.828425 5.258941 7.163110 6.094285 6.471184 36 H 5.892169 6.059929 7.190979 5.994290 6.120831 37 H 6.051221 5.325070 5.262249 3.718952 4.043886 38 H 5.117948 4.004386 4.109177 2.384311 3.394893 39 H 5.874709 4.932926 5.794261 4.085802 5.028048 40 H 9.204130 9.484001 7.708087 7.679918 6.159770 41 H 9.432162 9.425350 7.641381 7.292239 5.939604 42 H 9.445758 9.720218 8.443441 8.069654 6.796768 31 32 33 34 35 31 H 0.000000 32 H 1.745309 0.000000 33 H 1.748139 1.758557 0.000000 34 H 2.710979 4.039251 3.594908 0.000000 35 H 3.144330 4.176969 3.098664 1.747667 0.000000 36 H 4.007184 4.888780 4.339649 1.747628 1.747351 37 H 4.265346 4.198704 4.922098 3.646767 4.427455 38 H 3.695094 3.012448 4.220590 4.269672 4.896482 39 H 3.046612 3.245996 4.194383 3.086465 4.253214 40 H 9.961220 9.674361 9.595241 8.637554 8.170433 41 H 9.521550 9.305596 9.457916 8.099650 7.995090 42 H 9.530064 9.546165 9.378635 7.800108 7.476103 36 37 38 39 40 36 H 0.000000 37 H 3.430338 0.000000 38 H 4.482957 1.748914 0.000000 39 H 3.739673 1.749314 1.746818 0.000000 40 H 7.037814 6.782467 7.795299 8.474370 0.000000 41 H 6.617483 5.846453 7.032981 7.583105 1.766182 42 H 6.142777 6.343935 7.662333 7.978653 1.760727 41 42 41 H 0.000000 42 H 1.774816 0.000000 Interatomic angles: C1-C2-N3=121.5605 C2-N3-C4=119.139 N3-C4-C5=121.4804 C2-C1-C6=121.4222 C1-C6-C7=123.3209 C6-C7-Si8=112.9505 C7-Si8-C9=112.1697 C7-Si8-C10=112.2454 C9-Si8-C10=103.8522 C7-Si8-C11=108.9095 C9-Si8-C11=108.9965 C10-Si8-C11=110.5676 C6-C7-Si12=113.883 Si8-C7-Si12=114.7719 C7-Si12-C13=114.3569 C7-Si12-C14=108.8313 C13-Si12-C14=103.8187 C7-Si12-C15=110.9908 C13-Si12-C15=107.0109 C14-Si12-C15=111.6605 C2-N3-C16=119.7689 C4-N3-C16=121.0888 C2-C1-H17=117.2434 C6-C1-H17=121.3337 C1-C2-H18=121.6606 N3-C2-H18=116.778 N3-C4-H19=116.9702 C5-C4-H19=121.5482 C4-C5-H20=117.5534 C6-C7-H21=104.9536 Si8-C7-H21=104.0413 Si12-C7-H21=104.8141 Si8-C9-H22=107.6102 Si8-C9-H23=114.0293 H22-C9-H23=106.0366 Si8-C9-H24=113.3838 H22-C9-H24=106.4978 H23-C9-H24=108.7467 Si8-C10-H25=107.3062 Si8-C10-H26=112.7019 H25-C10-H26=106.9215 Si8-C10-H27=114.4533 H25-C10-H27=106.9797 H26-C10-H27=108.0671 Si8-C11-H28=109.8765 Si8-C11-H29=112.193 H28-C11-H29=107.1325 Si8-C11-H30=112.485 H28-C11-H30=107.2602 H29-C11-H30=107.6281 Si12-C13-H31=106.8667 Si12-C13-H32=113.4722 H31-C13-H32=106.865 Si12-C13-H33=113.8628 H31-C13-H33=107.0152 H32-C13-H33=108.3274 Si12-C14-H34=108.8151 Si12-C14-H35=109.5009 H34-C14-H35=106.7213 Si12-C14-H36=117.2519 H34-C14-H36=107.0578 H35-C14-H36=106.9979 Si12-C15-H37=115.304 Si12-C15-H38=111.385 H37-C15-H38=107.2449 Si12-C15-H39=108.5574 H37-C15-H39=107.1386 H38-C15-H39=106.8124 N3-C16-H40=108.7978 N3-C16-H41=109.0062 H40-C16-H41=109.932 N3-C16-H42=108.9834 H40-C16-H42=109.4605 H41-C16-H42=110.6274 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.627986 -1.191306 -0.055513 2 6 0 -2.982000 -1.178509 0.108187 3 7 0 -3.691803 -0.042400 0.006959 4 6 0 -3.053774 1.103462 -0.273533 5 6 0 -1.699538 1.142164 -0.444689 6 6 0 -0.911093 -0.012408 -0.322764 7 6 0 0.605036 0.014812 -0.577609 8 14 0 1.455047 1.668443 0.043701 9 6 0 0.765185 3.204472 -0.837775 10 6 0 3.294034 1.713566 -0.346190 11 6 0 1.167245 1.843737 1.895307 12 14 0 1.524896 -1.625846 -0.051538 13 6 0 3.397056 -1.551305 -0.213120 14 6 0 1.023453 -3.014957 -1.237285 15 6 0 1.142911 -2.069472 1.742040 16 6 0 -5.171644 -0.069732 0.221800 17 1 0 -1.136532 -2.128707 0.032028 18 1 0 -3.530581 -2.072338 0.317672 19 1 0 -3.654129 1.983060 -0.363430 20 1 0 -1.262101 2.077938 -0.691961 21 1 0 0.708034 0.056501 -1.670159 22 1 0 1.546158 3.961627 -0.839158 23 1 0 -0.088794 3.654899 -0.338760 24 1 0 0.506839 3.025004 -1.879732 25 1 0 3.633404 2.735887 -0.188990 26 1 0 3.509561 1.464351 -1.382468 27 1 0 3.900851 1.079016 0.284404 28 1 0 1.540273 2.806759 2.238166 29 1 0 1.686067 1.078018 2.465636 30 1 0 0.112937 1.793437 2.159115 31 1 0 3.756669 -2.579291 -0.198730 32 1 0 3.881224 -1.037250 0.609167 33 1 0 3.740240 -1.107770 -1.142310 34 1 0 1.526219 -3.932460 -0.935910 35 1 0 1.374642 -2.780425 -2.241352 36 1 0 -0.033857 -3.242821 -1.316390 37 1 0 0.095037 -2.245666 1.963288 38 1 0 1.490872 -1.297922 2.423860 39 1 0 1.682095 -2.980702 1.996005 40 1 0 -5.576353 0.897862 -0.025535 41 1 0 -5.372350 -0.298781 1.257363 42 1 0 -5.606318 -0.816940 -0.423928 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5539689 0.3067561 0.2273724 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1419.0330418178 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65564064 A.U. after 10 cycles Convg = 0.5458D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000219929 -0.004496633 -0.000266728 2 6 -0.000000895 0.000197771 -0.000008136 3 7 0.000209483 -0.000772618 -0.000030139 4 6 -0.000048848 0.000125560 -0.000022837 5 6 -0.000059423 0.000297676 0.000177792 6 6 0.000483818 0.007585380 0.000318071 7 6 0.000741874 -0.005848081 -0.000715056 8 14 -0.000227880 -0.000623472 0.000465880 9 6 0.000016237 0.000091013 -0.000219224 10 6 -0.000155045 -0.000062383 0.000030417 11 6 0.000114784 -0.000013713 -0.000049462 12 14 -0.000376027 0.002720001 0.000092553 13 6 0.000211069 -0.000044558 -0.000004717 14 6 -0.000081090 0.000010857 -0.000018819 15 6 -0.000185235 0.000262411 0.000339330 16 6 -0.000205903 0.000527698 0.000003489 17 1 -0.000404382 0.000046490 -0.000339050 18 1 -0.000024326 -0.000040251 0.000038967 19 1 -0.000005020 -0.000051611 -0.000012080 20 1 -0.000225065 0.000090055 0.000149204 21 1 -0.000031749 -0.000046600 0.000167125 22 1 -0.000019538 0.000116472 -0.000066471 23 1 0.000243991 -0.000009340 -0.000211565 24 1 -0.000059412 -0.000046314 0.000188209 25 1 0.000034824 0.000070133 -0.000016515 26 1 -0.000144574 0.000051990 -0.000009043 27 1 -0.000218567 -0.000134912 -0.000088001 28 1 -0.000002656 -0.000016981 -0.000039422 29 1 0.000025699 0.000033984 0.000050705 30 1 0.000014692 0.000046535 0.000026913 31 1 0.000020802 0.000011804 -0.000023844 32 1 0.000102574 0.000028689 -0.000031756 33 1 0.000177766 0.000037772 -0.000056240 34 1 -0.000044730 0.000056577 -0.000004113 35 1 -0.000004915 -0.000028858 -0.000021027 36 1 0.000142275 -0.000044310 0.000173854 37 1 0.000059032 -0.000077736 0.000103036 38 1 0.000157784 0.000085091 -0.000138411 39 1 -0.000041947 0.000040500 0.000088498 40 1 0.000078980 -0.000201882 -0.000023054 41 1 0.000123736 0.000053299 0.000036999 42 1 -0.000172266 -0.000027503 -0.000035332 ------------------------------------------------------------------- Cartesian Forces: Max 0.007585380 RMS 0.000992688 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000275( 1) 3 N 2 -0.000132( 2) 1 0.000968( 42) 4 C 3 -0.000434( 3) 2 -0.000414( 43) 1 0.002076( 82) 0 5 C 4 -0.000338( 4) 3 -0.000612( 44) 2 0.000848( 83) 0 6 C 1 0.000595( 5) 2 0.002006( 45) 3 0.001206( 84) 0 7 C 6 -0.000134( 6) 1 -0.003370( 46) 2 0.000427( 85) 0 8 Si 7 -0.000069( 7) 6 0.003111( 47) 1 0.000613( 86) 0 9 C 8 0.000118( 8) 7 0.000601( 48) 6 -0.001036( 87) 0 10 C 8 0.000054( 9) 7 -0.001467( 49) 6 -0.001355( 88) 0 11 C 8 -0.000061( 10) 7 0.000372( 50) 6 -0.000400( 89) 0 12 Si 7 -0.000904( 11) 6 0.000227( 51) 1 0.010304( 90) 0 13 C 12 0.000137( 12) 7 -0.001995( 52) 6 0.000210( 91) 0 14 C 12 0.000012( 13) 7 -0.000649( 53) 6 -0.000491( 92) 0 15 C 12 -0.000143( 14) 7 -0.000894( 54) 6 0.000894( 93) 0 16 C 3 -0.000019( 15) 2 -0.000437( 55) 1 -0.000822( 94) 0 17 H 1 0.000515( 16) 2 0.000233( 56) 3 0.000077( 95) 0 18 H 2 0.000041( 17) 1 0.000041( 57) 6 0.000069( 96) 0 19 H 4 -0.000012( 18) 3 0.000014( 58) 2 0.000093( 97) 0 20 H 5 -0.000264( 19) 4 -0.000081( 59) 3 -0.000176( 98) 0 21 H 7 -0.000086( 20) 6 -0.000317( 60) 1 -0.000035( 99) 0 22 H 9 0.000011( 21) 8 0.000003( 61) 7 0.000265( 100) 0 23 H 9 -0.000090( 22) 8 0.000407( 62) 7 0.000448( 101) 0 24 H 9 -0.000023( 23) 8 -0.000002( 63) 7 0.000380( 102) 0 25 H 10 0.000013( 24) 8 0.000043( 64) 7 -0.000150( 103) 0 26 H 10 0.000063( 25) 8 -0.000040( 65) 7 -0.000264( 104) 0 27 H 10 0.000265( 26) 8 -0.000098( 66) 7 0.000061( 105) 0 28 H 11 0.000018( 27) 8 -0.000001( 67) 7 -0.000076( 106) 0 29 H 11 -0.000057( 28) 8 0.000002( 68) 7 -0.000064( 107) 0 30 H 11 0.000020( 29) 8 -0.000103( 69) 7 -0.000027( 108) 0 31 H 13 -0.000010( 30) 12 0.000058( 70) 7 0.000030( 109) 0 32 H 13 0.000021( 31) 12 0.000059( 71) 7 -0.000198( 110) 0 33 H 13 0.000147( 32) 12 0.000006( 72) 7 0.000227( 111) 0 34 H 14 0.000030( 33) 12 0.000131( 73) 7 -0.000029( 112) 0 35 H 14 -0.000017( 34) 12 -0.000038( 74) 7 0.000051( 113) 0 36 H 14 0.000130( 35) 12 -0.000346( 75) 7 0.000152( 114) 0 37 H 15 0.000095( 36) 12 0.000083( 76) 7 -0.000181( 115) 0 38 H 15 0.000061( 37) 12 -0.000441( 77) 7 -0.000070( 116) 0 39 H 15 -0.000011( 38) 12 0.000027( 78) 7 -0.000204( 117) 0 40 H 16 0.000040( 39) 3 -0.000074( 79) 2 -0.000407( 118) 0 41 H 16 -0.000081( 40) 3 0.000126( 80) 2 0.000184( 119) 0 42 H 16 0.000068( 41) 3 -0.000111( 81) 2 0.000299( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.010304387 RMS 0.001142465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 28 out of a maximum of 130 on scan point 19 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 16 18 17 19 20 21 22 23 24 27 28 Eigenvalues --- -0.00011 0.00235 0.00357 0.00458 0.00686 Eigenvalues --- 0.00891 0.01620 0.02874 0.03653 0.04187 Eigenvalues --- 0.05093 0.07172 0.07731 0.07806 0.07868 Eigenvalues --- 0.08051 0.08246 0.08277 0.08324 0.08557 Eigenvalues --- 0.08901 0.09096 0.09420 0.09507 0.09917 Eigenvalues --- 0.10556 0.11658 0.13067 0.13749 0.15895 Eigenvalues --- 0.17157 0.17755 0.17886 0.18323 0.18750 Eigenvalues --- 0.18847 0.19551 0.19814 0.19975 0.20172 Eigenvalues --- 0.20653 0.21060 0.21808 0.22083 0.22828 Eigenvalues --- 0.23266 0.24467 0.26708 0.28429 0.29453 Eigenvalues --- 0.29997 0.30201 0.30298 0.30721 0.31219 Eigenvalues --- 0.31661 0.31744 0.31924 0.32386 0.32606 Eigenvalues --- 0.33119 0.33257 0.33373 0.33716 0.33922 Eigenvalues --- 0.34108 0.34224 0.34661 0.35114 0.35158 Eigenvalues --- 0.35592 0.36317 0.36407 0.37375 0.37620 Eigenvalues --- 0.38119 0.38356 0.38410 0.38421 0.38460 Eigenvalues --- 0.38490 0.38515 0.38542 0.38605 0.38623 Eigenvalues --- 0.38680 0.38835 0.39103 0.39289 0.39296 Eigenvalues --- 0.39519 0.39881 0.40190 0.40615 0.40801 Eigenvalues --- 0.41156 0.41234 0.41279 0.41316 0.41610 Eigenvalues --- 0.43071 0.43987 0.45934 0.47270 0.49120 Eigenvalues --- 0.51260 0.51785 0.53926 0.55997 0.56878 Eigenvalues --- 0.61606 0.68782 0.73262 0.78415 0.83778 Eigenvalues --- 1.09985 2.15333 3.50271 24.157591000.00000 RFO step: Lambda=-4.51102712D-04. Quartic linear search produced a step of 0.78024. Maximum step size ( 0.071) exceeded in Quadratic search. -- Step size scaled by 0.077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57746 0.00027 -0.00007 -0.00015 -0.00022 2.57724 r2 2.53872 -0.00013 0.00018 0.00013 0.00031 2.53903 r3 2.53446 -0.00043 -0.00018 -0.00012 -0.00030 2.53416 r4 2.58053 -0.00034 0.00015 0.00006 0.00020 2.58073 r5 2.65583 0.00059 0.00003 0.00026 0.00030 2.65612 r6 2.90572 -0.00013 0.00030 -0.00028 0.00002 2.90574 r7 3.70456 -0.00007 0.00014 -0.00011 0.00003 3.70459 r8 3.59162 0.00012 -0.00004 -0.00003 -0.00007 3.59155 r9 3.55345 0.00005 -0.00019 -0.00017 -0.00036 3.55309 r10 3.55650 -0.00006 0.00013 0.00009 0.00022 3.55673 r11 3.69085 -0.00090 -0.00040 -0.00054 -0.00094 3.68991 r12 3.55382 0.00014 0.00004 0.00009 0.00014 3.55395 r13 3.57906 0.00001 0.00003 -0.00003 0.00001 3.57907 r14 3.56535 -0.00014 0.00005 -0.00010 -0.00005 3.56529 r15 2.82628 -0.00002 0.00003 0.00000 0.00003 2.82631 r16 2.00695 0.00052 -0.00008 0.00020 0.00011 2.00706 r17 2.02100 0.00004 0.00005 0.00005 0.00010 2.02110 r18 2.01962 -0.00001 -0.00005 -0.00003 -0.00007 2.01955 r19 2.00718 -0.00026 0.00014 0.00008 0.00022 2.00740 r20 2.07527 -0.00009 -0.00017 -0.00010 -0.00027 2.07500 r21 2.05555 0.00001 0.00001 -0.00002 -0.00001 2.05554 r22 2.05379 -0.00009 -0.00002 0.00008 0.00006 2.05386 r23 2.05679 -0.00002 0.00001 -0.00002 -0.00001 2.05677 r24 2.05714 0.00001 0.00004 0.00007 0.00010 2.05724 r25 2.05488 0.00006 -0.00006 0.00000 -0.00007 2.05482 r26 2.04277 0.00027 -0.00002 0.00003 0.00002 2.04279 r27 2.05634 0.00002 0.00001 0.00001 0.00002 2.05636 r28 2.05344 -0.00006 0.00007 0.00000 0.00006 2.05351 r29 2.05598 0.00002 -0.00003 -0.00005 -0.00009 2.05589 r30 2.05823 -0.00001 0.00003 -0.00001 0.00002 2.05825 r31 2.04826 0.00002 0.00000 0.00004 0.00004 2.04830 r32 2.05093 0.00015 -0.00002 0.00004 0.00002 2.05095 r33 2.05747 0.00003 0.00006 0.00006 0.00012 2.05759 r34 2.05841 -0.00002 0.00005 -0.00002 0.00003 2.05844 r35 2.04936 0.00013 -0.00011 0.00000 -0.00011 2.04925 r36 2.05106 0.00009 -0.00004 0.00005 0.00001 2.05107 r37 2.05385 0.00006 0.00008 0.00006 0.00014 2.05399 r38 2.05760 -0.00001 -0.00002 -0.00002 -0.00004 2.05755 r39 2.03635 0.00004 -0.00006 -0.00002 -0.00008 2.03627 r40 2.03980 -0.00008 -0.00007 -0.00006 -0.00012 2.03968 r41 2.03900 0.00007 0.00011 0.00009 0.00021 2.03921 a1 2.12163 0.00097 0.00006 0.00000 0.00007 2.12170 a2 2.07937 -0.00041 0.00009 0.00002 0.00011 2.07948 a3 2.12023 -0.00061 -0.00011 0.00000 -0.00011 2.12012 a4 2.11922 0.00201 -0.00023 -0.00002 -0.00025 2.11897 a5 2.15236 -0.00337 0.00089 -0.00032 0.00057 2.15293 a6 1.97136 0.00311 -0.00245 -0.00071 -0.00316 1.96820 a7 1.95773 0.00060 -0.00065 -0.00146 -0.00211 1.95562 a8 1.95905 -0.00147 0.00187 0.00088 0.00275 1.96180 a9 1.90083 0.00037 -0.00090 0.00013 -0.00077 1.90006 a10 1.98763 0.00023 -0.00005 -0.00011 -0.00016 1.98747 a11 1.99591 -0.00199 0.00111 -0.00034 0.00078 1.99668 a12 1.89947 -0.00065 -0.00038 0.00007 -0.00032 1.89915 a13 1.93716 -0.00089 -0.00009 -0.00068 -0.00078 1.93638 a14 2.09036 -0.00044 -0.00083 -0.00060 -0.00142 2.08894 a15 2.04628 0.00023 -0.00011 0.00018 0.00007 2.04635 a16 2.12338 0.00004 0.00011 0.00011 0.00022 2.12360 a17 2.04151 0.00001 0.00013 0.00007 0.00020 2.04171 a18 2.05169 -0.00008 0.00004 0.00006 0.00010 2.05179 a19 1.83179 -0.00032 0.00024 0.00021 0.00045 1.83224 a20 1.87815 0.00000 0.00001 0.00077 0.00078 1.87893 a21 1.99019 0.00041 0.00031 -0.00058 -0.00027 1.98992 a22 1.97892 0.00000 -0.00013 -0.00011 -0.00024 1.97868 a23 1.87285 0.00004 -0.00037 -0.00037 -0.00075 1.87210 a24 1.96702 -0.00004 0.00032 -0.00003 0.00029 1.96731 a25 1.99759 -0.00010 -0.00010 0.00023 0.00013 1.99771 a26 1.91771 0.00000 -0.00006 -0.00010 -0.00016 1.91755 a27 1.95814 0.00000 -0.00027 -0.00044 -0.00071 1.95743 a28 1.96323 -0.00010 0.00038 0.00060 0.00098 1.96421 a29 1.86518 0.00006 -0.00017 0.00031 0.00014 1.86532 a30 1.98046 0.00006 0.00005 -0.00032 -0.00026 1.98020 a31 1.98728 0.00001 0.00013 -0.00001 0.00012 1.98740 a32 1.89918 0.00013 0.00061 0.00072 0.00133 1.90051 a33 1.91115 -0.00004 -0.00176 -0.00099 -0.00274 1.90841 a34 2.04643 -0.00035 0.00114 -0.00020 0.00094 2.04737 a35 2.01244 0.00008 0.00030 0.00034 0.00064 2.01308 a36 1.94403 -0.00044 0.00014 -0.00071 -0.00057 1.94346 a37 1.89468 0.00003 -0.00034 0.00023 -0.00010 1.89458 a38 1.89888 -0.00007 -0.00007 -0.00004 -0.00011 1.89877 a39 1.90252 0.00013 -0.00010 -0.00004 -0.00014 1.90238 a40 1.90212 -0.00011 0.00014 0.00007 0.00021 1.90233 d1 0.01052 0.00208 -0.00018 0.00050 0.00032 0.01084 d2 -0.01168 0.00085 -0.00013 -0.00022 -0.00035 -0.01203 d3 0.01289 0.00121 0.00016 0.00031 0.00046 0.01336 d4 3.19143 0.00043 0.00090 0.00090 0.00179 3.19322 d6 5.21912 -0.00104 -0.00614 -0.00857 -0.01471 5.20440 d7 3.18604 -0.00135 -0.00717 -0.00945 -0.01662 3.16943 d8 1.04323 -0.00040 -0.00647 -0.00860 -0.01507 1.02816 d10 3.23246 0.00021 -0.00005 -0.00180 -0.00185 3.23061 d11 1.21562 -0.00049 0.00129 -0.00205 -0.00075 1.21486 d12 5.34737 0.00089 0.00027 -0.00114 -0.00088 5.34650 d13 3.16354 -0.00082 -0.00239 -0.00271 -0.00510 3.15844 d14 3.14939 0.00008 -0.00055 -0.00017 -0.00072 3.14867 d15 3.14832 0.00007 0.00050 0.00010 0.00060 3.14892 d16 3.12290 0.00009 -0.00030 -0.00019 -0.00049 3.12241 d17 3.11215 -0.00018 -0.00006 -0.00044 -0.00050 3.11166 d18 8.01210 -0.00004 0.00129 -0.00024 0.00105 8.01315 d19 3.61919 0.00026 0.00110 0.00525 0.00634 3.62553 d20 1.57169 0.00045 0.00097 0.00493 0.00591 1.57760 d21 5.67007 0.00038 0.00116 0.00570 0.00686 5.67693 d22 2.91213 -0.00015 0.00272 0.00792 0.01064 2.92277 d23 0.86242 -0.00026 0.00271 0.00815 0.01087 0.87329 d24 4.98098 0.00006 0.00241 0.00788 0.01029 4.99126 d25 3.24596 -0.00008 0.00115 0.00064 0.00179 3.24775 d26 1.16789 -0.00006 0.00142 0.00112 0.00254 1.17043 d27 5.33011 -0.00003 0.00134 0.00102 0.00236 5.33247 d28 3.44404 0.00003 0.00661 0.00861 0.01521 3.45925 d29 1.39281 -0.00020 0.00668 0.00830 0.01499 1.40780 d30 5.50240 0.00023 0.00655 0.00871 0.01526 5.51766 d31 3.15441 -0.00003 0.01761 0.02176 0.03937 3.19378 d32 1.12454 0.00005 0.01840 0.02191 0.04031 1.16485 d33 5.27685 0.00015 0.01973 0.02313 0.04286 5.31970 d34 1.05469 -0.00018 0.00318 0.00308 0.00626 1.06096 d35 -1.08334 -0.00007 0.00296 0.00324 0.00620 -1.07714 d36 3.15204 -0.00020 0.00323 0.00334 0.00657 3.15861 d37 -3.01434 -0.00041 -0.02415 -0.03095 -0.05510 -3.06944 d38 1.17662 0.00018 -0.02326 -0.02988 -0.05314 1.12347 d39 -0.93230 0.00030 -0.02352 -0.03017 -0.05369 -0.98599 d5 9.97898 0.00061 0.00149 0.00082 0.00232 9.98130 d9 6.02139 0.01030 0.00000 0.00000 0.00000 6.02139 Item Value Threshold Converged? Maximum Force 0.003370 0.002500 NO RMS Force 0.000651 0.001667 YES Maximum Displacement 0.055101 0.010000 NO RMS Displacement 0.011490 0.006667 NO Predicted change in Energy=-3.695504D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.363818( 1) 3 3 N 2 1.343595( 2) 1 121.564( 42) 4 4 C 3 1.341017( 3) 2 119.146( 43) 1 0.621( 82) 0 5 5 C 4 1.365665( 4) 3 121.474( 44) 2 -0.689( 83) 0 6 6 C 1 1.405560( 5) 2 121.408( 45) 3 0.765( 84) 0 7 7 C 6 1.537649( 6) 1 123.354( 46) 2 182.958( 85) 0 8 8 Si 7 1.960385( 7) 6 112.770( 47) 1 571.887( 86) 0 9 9 C 8 1.900569( 8) 7 112.049( 48) 6 298.190( 87) 0 10 10 C 8 1.880214( 9) 7 112.403( 49) 6 181.595( 88) 0 11 11 C 8 1.882139( 10) 7 108.865( 50) 6 58.909( 89) 0 12 12 Si 7 1.952615( 11) 6 113.874( 51) 1 345.000( 90) 0 13 13 C 12 1.880670( 12) 7 114.401( 52) 6 185.101( 91) 0 14 14 C 12 1.893960( 13) 7 108.813( 53) 6 69.606( 92) 0 15 15 C 12 1.886672( 14) 7 110.946( 54) 6 306.332( 93) 0 16 16 C 3 1.495620( 15) 2 119.687( 55) 1 180.965( 94) 0 17 17 H 1 1.062091( 16) 2 117.247( 56) 3 180.406( 95) 0 18 18 H 2 1.069519( 17) 1 121.673( 57) 6 180.420( 96) 0 19 19 H 4 1.068700( 18) 3 116.982( 58) 2 178.901( 97) 0 20 20 H 5 1.062269( 19) 4 117.559( 59) 3 178.285( 98) 0 21 21 H 7 1.098044( 20) 6 104.979( 60) 1 459.120( 99) 0 22 22 H 9 1.087747( 21) 8 107.655( 61) 7 207.728(100) 0 23 23 H 9 1.086853( 22) 8 114.014( 62) 7 90.390(101) 0 24 24 H 9 1.088398( 23) 8 113.370( 63) 7 325.264(102) 0 25 25 H 10 1.088644( 24) 8 107.264( 64) 7 167.462(103) 0 26 26 H 10 1.087362( 25) 8 112.719( 65) 7 50.036(104) 0 27 27 H 10 1.080996( 26) 8 114.461( 66) 7 285.978(105) 0 28 28 H 11 1.088180( 27) 8 109.867( 67) 7 186.082(106) 0 29 29 H 11 1.086669( 28) 8 112.152( 68) 7 67.061(107) 0 30 30 H 11 1.087929( 29) 8 112.541( 69) 7 305.528(108) 0 31 31 H 13 1.089180( 30) 12 106.875( 70) 7 198.200(109) 0 32 32 H 13 1.083915( 31) 12 113.457( 71) 7 80.661(110) 0 33 33 H 13 1.085316( 32) 12 113.870( 72) 7 316.139(111) 0 34 34 H 14 1.088830( 33) 12 108.891( 73) 7 182.990(112) 0 35 35 H 14 1.089277( 34) 12 109.344( 74) 7 66.741(113) 0 36 36 H 14 1.084417( 35) 12 117.306( 75) 7 304.797(114) 0 37 37 H 15 1.085379( 36) 12 115.341( 76) 7 60.788(115) 0 38 38 H 15 1.086927( 37) 12 111.352( 77) 7 -61.716(116) 0 39 39 H 15 1.088811( 38) 12 108.552( 78) 7 180.975(117) 0 40 40 H 16 1.077549( 39) 3 108.791( 79) 2 -175.866(118) 0 41 41 H 16 1.079351( 40) 3 108.998( 80) 2 64.370(119) 0 42 42 H 16 1.079102( 41) 3 108.995( 81) 2 -56.493(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.363818 3 7 0 1.144814 0.000000 2.067129 4 6 0 2.314351 0.012699 1.411119 5 6 0 2.366473 0.011593 0.046449 6 6 0 1.199509 -0.016021 -0.732476 7 6 0 1.253491 0.049550 -2.267777 8 14 0 2.774356 -0.935270 -3.016246 9 6 0 4.439178 -0.225880 -2.435474 10 6 0 2.857783 -0.808553 -4.890329 11 6 0 2.654352 -2.736580 -2.483960 12 14 0 -0.459605 -0.306115 -3.134675 13 6 0 -0.379928 -0.379016 -5.012242 14 6 0 -1.631018 1.141538 -2.789457 15 6 0 -1.185068 -1.945786 -2.547552 16 6 0 1.095926 -0.021885 3.561789 17 1 0 -0.944214 0.006686 -0.486262 18 1 0 -0.910205 0.005484 1.925395 19 1 0 3.202979 0.030529 2.004533 20 1 0 3.325472 0.050299 -0.408787 21 1 0 1.473476 1.100097 -2.499421 22 1 0 5.176328 -0.441362 -3.205780 23 1 0 4.818087 -0.677606 -1.522445 24 1 0 4.428173 0.855419 -2.311852 25 1 0 3.833623 -1.181771 -5.196255 26 1 0 2.785347 0.216591 -5.245558 27 1 0 2.116651 -1.397544 -5.412215 28 1 0 3.545411 -3.275607 -2.799553 29 1 0 1.801018 -3.239825 -2.930519 30 1 0 2.574877 -2.848127 -1.404686 31 1 0 -1.398304 -0.252067 -5.377080 32 1 0 -0.025714 -1.330248 -5.392455 33 1 0 0.217508 0.410150 -5.457436 34 1 0 -2.603188 0.920468 -3.227139 35 1 0 -1.258127 2.034549 -3.289467 36 1 0 -1.800829 1.407561 -1.751981 37 1 0 -1.390125 -2.008602 -1.483572 38 1 0 -0.534815 -2.779311 -2.800174 39 1 0 -2.127591 -2.113139 -3.066351 40 1 0 2.100807 0.055053 3.943112 41 1 0 0.651362 -0.950722 3.885243 42 1 0 0.514000 0.818934 3.906530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363818 0.000000 3 N 2.362969 1.343595 0.000000 4 C 2.710653 2.314869 1.341017 0.000000 5 C 2.366958 2.708467 2.361299 1.365665 0.000000 6 C 1.405560 2.415269 2.800185 2.416339 1.403314 7 C 2.591623 3.842158 4.336552 3.828976 2.568232 8 Si 4.203513 5.268467 5.419487 4.551023 3.231566 9 C 5.068418 5.847388 5.583663 4.400919 3.242290 10 C 5.721538 6.923513 7.210703 6.377932 5.028499 11 C 4.550221 5.416627 5.520868 4.779725 3.746772 12 Si 3.182944 4.532260 5.452214 5.334859 4.266990 13 C 5.040889 6.398604 7.251619 6.976542 5.769371 14 C 3.427011 4.605760 5.709184 5.872398 5.029819 15 C 3.417673 4.526509 5.523560 5.634951 4.813899 16 C 3.726644 2.456138 1.495620 2.472072 3.738052 17 H 1.062091 2.077109 3.299075 3.770721 3.353276 18 H 2.129706 1.069519 2.059908 3.265316 3.777181 19 H 3.778646 3.266577 2.059343 1.068700 2.129365 20 H 3.350880 3.768742 3.299690 2.082267 1.062269 21 H 3.102975 4.278547 4.708674 4.145097 2.909250 22 H 6.104605 6.918844 6.652178 5.450948 4.321741 23 H 5.098132 5.657175 5.180456 3.918036 2.991126 24 H 5.068049 5.818162 5.539645 4.363363 3.244107 25 H 6.564626 7.689460 7.834732 6.884209 5.573382 26 H 5.943143 7.175578 7.497577 6.676433 5.312515 27 H 5.977074 7.235189 7.670605 6.970348 5.643145 28 H 5.580057 6.374417 6.338538 5.482538 4.505031 29 H 4.725260 5.672871 5.991958 5.449059 4.444525 30 H 4.088394 4.733544 4.712792 4.022556 3.213600 31 H 5.561635 6.889013 7.870657 7.741677 6.607400 32 H 5.554169 6.886032 7.667143 7.319018 6.091369 33 H 5.477147 6.837034 7.592575 7.192480 5.921963 34 H 4.247149 5.357306 6.551645 6.820533 6.019964 35 H 4.067292 5.232144 6.213424 6.240672 5.325261 36 H 2.879870 3.864249 5.024305 5.374528 4.748630 37 H 2.857956 3.751607 4.802903 5.117425 4.531466 38 H 3.981403 5.034821 5.851185 5.800694 4.930505 39 H 4.288882 5.349617 6.444115 6.655658 5.865205 40 H 4.468171 3.327037 2.106244 2.541335 3.905950 41 H 4.052562 2.772315 2.110191 3.132891 4.313235 42 H 4.024404 2.720337 2.109970 3.180936 4.357027 6 7 8 9 10 6 C 0.000000 7 C 1.537649 0.000000 8 Si 2.922460 1.960385 0.000000 9 C 3.666020 3.201967 1.900569 0.000000 10 C 4.545957 3.191845 1.880214 2.977689 0.000000 11 C 3.547634 3.125967 1.882139 3.080839 3.090192 12 Si 2.933833 1.952615 3.296721 4.949081 3.786796 13 C 4.576329 3.222392 3.773980 5.466898 3.268354 14 C 3.685512 3.128095 4.875642 6.232369 5.325960 15 C 3.564366 3.163259 4.113133 5.882414 4.809007 16 C 4.295518 5.832133 6.849960 6.869216 8.669561 17 H 2.157936 2.829406 4.595200 5.730134 5.874998 18 H 3.393469 4.718708 6.235449 6.905549 7.830356 19 H 3.392237 4.696116 5.130761 4.616015 6.954304 20 H 2.151485 2.783694 2.841464 2.328966 4.587001 21 H 2.107813 1.098044 2.470246 3.249261 3.357929 22 H 4.702472 4.063188 2.459540 1.087747 2.889323 23 H 3.762426 3.713573 2.544537 1.086853 3.899049 24 H 3.698393 3.275664 2.537291 1.088398 3.447241 25 H 5.312519 4.092581 2.436236 2.983678 1.088644 26 H 4.789249 3.352860 2.509330 3.290518 1.087362 27 H 4.964848 3.567438 2.527240 3.953216 1.080996 28 H 4.516743 4.073371 2.473592 3.198782 3.306135 29 H 3.947927 3.399853 2.503140 4.035941 3.296770 30 H 3.219368 3.299624 2.509171 3.378509 4.048407 31 H 5.326979 4.097652 4.842664 6.536814 4.319824 32 H 4.994374 3.647440 3.693612 5.467963 2.973020 33 H 4.844708 3.373013 3.782464 5.230611 2.962752 34 H 4.643368 4.068519 5.692647 7.178842 5.964723 35 H 4.096708 3.360401 5.015515 6.188548 5.252304 36 H 3.473904 3.382175 5.293349 6.486369 6.038464 37 H 3.352720 3.440882 4.565527 6.169683 5.575915 38 H 3.862516 3.388796 3.794442 5.603002 4.445487 39 H 4.573235 4.092268 5.041724 6.861648 5.466516 40 H 4.762195 6.268422 7.061662 6.799505 8.907778 41 H 4.743148 6.262808 7.220657 7.404351 9.049816 42 H 4.763134 6.265849 7.490746 7.531247 9.248068 11 12 13 14 15 11 C 0.000000 12 Si 4.003413 0.000000 13 C 4.599693 1.880670 0.000000 14 C 5.787704 1.893960 2.969525 0.000000 15 C 3.920529 1.886672 3.029475 3.128731 0.000000 16 C 6.808035 6.880632 8.707451 7.009145 6.799145 17 H 4.946310 2.710495 4.577300 2.657874 2.849398 18 H 6.298205 5.089640 6.968488 4.903062 4.887765 19 H 5.301363 6.319756 7.889238 6.898131 6.624369 20 H 3.538847 4.678066 5.925040 5.605817 5.376211 21 H 4.014324 2.473415 3.455018 3.118288 4.043214 22 H 3.485602 5.638004 5.842874 7.001347 6.569926 23 H 3.137776 5.530942 6.267950 6.819498 6.220691 24 H 4.009803 5.090832 5.650997 6.084716 6.277801 25 H 3.341356 4.842385 4.293285 6.407241 5.725960 26 H 4.045344 3.906247 3.229265 5.137338 5.264914 27 H 3.264478 3.607700 2.725855 5.231713 4.405476 28 H 1.088180 4.997033 5.356726 6.804901 4.920301 29 H 1.086669 3.709279 4.156239 5.567326 3.276876 30 H 1.087929 4.320043 5.276537 5.960249 4.032066 31 H 5.564797 2.431555 1.089180 2.948234 3.304601 32 H 4.197602 2.516879 1.083915 3.932216 3.133124 33 H 4.968066 2.523239 1.085316 3.327174 3.998135 34 H 6.447328 2.471438 3.133391 1.088830 3.269299 35 H 6.222540 2.477964 3.092649 1.089277 4.049548 36 H 6.128485 2.578257 3.979964 1.084417 3.501004 37 H 4.229482 2.547640 4.015913 3.418588 1.085379 38 H 3.205090 2.496847 3.267820 4.071220 1.086927 39 H 4.857452 2.460118 3.138152 3.303964 1.088811 40 H 7.029002 7.535331 9.302732 7.773960 7.545134 41 H 6.911440 7.136457 8.975279 7.357882 6.763392 42 H 7.619786 7.196681 9.043157 7.038567 7.223966 16 17 18 19 20 16 C 0.000000 17 H 4.533179 0.000000 18 H 2.589034 2.411897 0.000000 19 H 2.620586 4.837752 4.114022 0.000000 20 H 4.554290 4.270611 4.836462 2.416507 0.000000 21 H 6.175732 3.330703 5.143842 4.941737 2.983742 22 H 7.913636 6.712493 7.973362 5.591435 3.389775 23 H 6.335131 5.894578 6.720680 3.943298 1.999495 24 H 6.809787 5.737218 6.868401 4.562096 2.342184 25 H 9.248981 6.813530 8.638945 7.329306 4.969513 26 H 8.971086 6.050173 8.069959 7.264493 4.869676 27 H 9.136031 5.967057 8.060450 7.630704 5.347129 28 H 7.553367 6.023412 7.276208 5.841835 4.101925 29 H 7.280272 4.904134 6.439151 6.084033 4.416788 30 H 5.902611 4.623577 5.601636 4.505990 3.155326 31 H 9.283187 4.918664 7.323299 8.702867 6.862173 32 H 9.118573 5.167375 7.491157 8.184840 6.162248 33 H 9.072194 5.121030 7.479417 8.046001 5.939511 34 H 7.788518 3.331605 5.500181 7.866000 6.621881 35 H 7.530617 3.474007 5.606508 7.207219 5.765842 36 H 6.218574 2.073230 4.035112 6.406693 5.470401 37 H 5.965162 2.292345 3.988473 6.117315 5.256528 38 H 7.123011 3.644663 5.497908 6.704589 5.350443 39 H 7.661374 3.542725 5.557708 7.663169 6.440420 40 H 1.077549 5.375300 3.624891 2.230128 4.520934 41 H 1.079351 4.751058 2.682131 3.318234 5.156704 42 H 1.079102 4.699230 2.571956 3.386707 5.207411 21 22 23 24 25 21 H 0.000000 22 H 4.072610 0.000000 23 H 3.911666 1.737172 0.000000 24 H 2.970738 1.743698 1.767869 0.000000 25 H 4.248544 2.512579 3.836695 3.580979 0.000000 26 H 3.169047 3.210979 4.335112 3.422515 1.748350 27 H 3.890534 3.891563 4.790238 4.475626 1.743901 28 H 4.850750 3.295126 3.162328 4.252351 3.195527 29 H 4.373563 4.393163 4.201231 4.904663 3.674320 30 H 4.242641 3.975425 3.123623 4.239564 4.328646 31 H 4.284436 6.926483 7.326856 6.676076 5.316964 32 H 4.064946 5.712522 6.234206 5.839894 3.867172 33 H 3.286843 5.512252 6.150829 5.274720 3.959636 34 H 4.145000 7.897842 7.780433 7.090982 7.051905 35 H 2.993163 6.894878 6.884658 5.888980 6.317157 36 H 3.372577 7.362932 6.943389 6.278438 7.093286 37 H 4.346972 6.967105 6.349406 6.537680 6.461827 38 H 4.378755 6.184471 5.890952 6.170978 5.232265 39 H 4.859422 7.494099 7.258571 7.235997 6.398439 40 H 6.556820 7.798199 6.147577 6.721740 9.384050 41 H 6.756158 8.427181 6.832224 7.478666 9.625683 42 H 6.483506 8.597128 7.087917 7.347813 9.893604 26 27 28 29 30 26 H 0.000000 27 H 1.755096 0.000000 28 H 4.330829 3.520579 0.000000 29 H 4.274941 3.106837 1.749668 0.000000 30 H 4.918241 4.286542 1.752235 1.755122 0.000000 31 H 4.211873 3.697061 6.342378 5.014780 6.189153 32 H 3.211908 2.143512 4.822913 3.611726 4.996932 33 H 2.583826 2.622317 5.632413 4.713293 5.709495 34 H 5.797049 5.694262 7.456215 6.065728 6.658529 35 H 4.845714 5.260651 7.177168 6.107883 6.487283 36 H 5.886977 6.050832 7.184131 5.996703 6.113779 37 H 6.044716 5.301425 5.262758 3.713888 4.053674 38 H 5.096942 3.970178 4.110299 2.384362 3.409151 39 H 5.857777 4.901912 5.797022 4.089235 5.041285 40 H 9.215549 9.467440 7.657918 7.628427 6.103453 41 H 9.449235 9.422815 7.646379 7.281231 5.939984 42 H 9.448945 9.711862 8.421773 8.054514 6.775218 31 32 33 34 35 31 H 0.000000 32 H 1.745484 0.000000 33 H 1.748095 1.758511 0.000000 34 H 2.729256 4.049406 3.631938 0.000000 35 H 3.099418 4.154907 3.084843 1.747641 0.000000 36 H 4.007210 4.888730 4.335770 1.748464 1.746855 37 H 4.271404 4.195372 4.922036 3.618148 4.430095 38 H 3.711202 3.013120 4.218968 4.260144 4.892426 39 H 3.055310 3.231341 4.193299 3.074869 4.243708 40 H 9.960125 9.674397 9.593915 8.619107 8.216510 41 H 9.512091 9.310110 9.451235 8.042351 8.002153 42 H 9.538835 9.559362 9.377573 7.785653 7.510028 36 37 38 39 40 36 H 0.000000 37 H 3.451215 0.000000 38 H 4.497932 1.748996 0.000000 39 H 3.772223 1.749278 1.746875 0.000000 40 H 7.034638 6.774524 7.775090 8.468352 0.000000 41 H 6.584302 5.840458 7.031753 7.576177 1.765170 42 H 6.141960 6.377606 7.682920 8.012249 1.761479 41 42 41 H 0.000000 42 H 1.775107 0.000000 Interatomic angles: C1-C2-N3=121.5643 C2-N3-C4=119.1456 N3-C4-C5=121.4739 C2-C1-C6=121.4079 C1-C6-C7=123.3537 C6-C7-Si8=112.7696 C7-Si8-C9=112.0487 C7-Si8-C10=112.403 C9-Si8-C10=103.9195 C7-Si8-C11=108.8654 C9-Si8-C11=109.0657 C10-Si8-C11=110.4394 C6-C7-Si12=113.8737 Si8-C7-Si12=114.811 C7-Si12-C13=114.4014 C7-Si12-C14=108.8131 C13-Si12-C14=103.757 C7-Si12-C15=110.9463 C13-Si12-C15=107.0547 C14-Si12-C15=111.6994 C2-N3-C16=119.6874 C4-N3-C16=121.1661 C2-C1-H17=117.2475 C6-C1-H17=121.3436 C1-C2-H18=121.6732 N3-C2-H18=116.7616 N3-C4-H19=116.9816 C5-C4-H19=121.5432 C4-C5-H20=117.5592 C6-C7-H21=104.9793 Si8-C7-H21=104.1618 Si12-C7-H21=104.8552 Si8-C9-H22=107.655 Si8-C9-H23=114.0138 H22-C9-H23=106.0402 Si8-C9-H24=113.37 H22-C9-H24=106.5047 H23-C9-H24=108.7249 Si8-C10-H25=107.2635 Si8-C10-H26=112.7187 H25-C10-H26=106.925 Si8-C10-H27=114.4606 H25-C10-H27=106.9836 H26-C10-H27=108.0768 Si8-C11-H28=109.8674 Si8-C11-H29=112.1523 H28-C11-H29=107.1242 Si8-C11-H30=112.541 H28-C11-H30=107.262 H29-C11-H30=107.6274 Si12-C13-H31=106.8749 Si12-C13-H32=113.4571 H31-C13-H32=106.8781 Si12-C13-H33=113.8696 H31-C13-H33=107.0098 H32-C13-H33=108.3212 Si12-C14-H34=108.8913 Si12-C14-H35=109.3436 H34-C14-H35=106.7134 Si12-C14-H36=117.3059 H34-C14-H36=107.1315 H35-C14-H36=106.9569 Si12-C15-H37=115.3409 Si12-C15-H38=111.3522 H37-C15-H38=107.2463 Si12-C15-H39=108.5516 H37-C15-H39=107.1366 H38-C15-H39=106.8136 N3-C16-H40=108.7914 N3-C16-H41=108.9981 H40-C16-H41=109.8465 N3-C16-H42=108.9953 H40-C16-H42=109.5247 H41-C16-H42=110.6511 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.625580 -1.192670 -0.050735 2 6 0 -2.979421 -1.179919 0.113436 3 7 0 -3.689883 -0.044321 0.009004 4 6 0 -3.052761 1.100851 -0.275573 5 6 0 -1.698502 1.139678 -0.447374 6 6 0 -0.909420 -0.013908 -0.321353 7 6 0 0.606184 0.014138 -0.579270 8 14 0 1.451276 1.669778 0.043455 9 6 0 0.771560 3.199831 -0.856036 10 6 0 3.295514 1.713590 -0.319962 11 6 0 1.140798 1.854088 1.890637 12 14 0 1.527913 -1.624655 -0.052506 13 6 0 3.399655 -1.551584 -0.220319 14 6 0 1.023708 -3.015920 -1.234557 15 6 0 1.150063 -2.063651 1.743056 16 6 0 -5.170452 -0.074944 0.218423 17 1 0 -1.133537 -2.129511 0.040146 18 1 0 -3.527772 -2.073224 0.326011 19 1 0 -3.653523 1.979823 -0.368373 20 1 0 -1.261552 2.074795 -0.698464 21 1 0 0.707432 0.055311 -1.671861 22 1 0 1.554227 3.955221 -0.859588 23 1 0 -0.084535 3.656702 -0.366525 24 1 0 0.518924 3.011439 -1.897810 25 1 0 3.633603 2.734787 -0.152633 26 1 0 3.525639 1.469418 -1.354262 27 1 0 3.892374 1.075139 0.316190 28 1 0 1.509335 2.818985 2.233114 29 1 0 1.653777 1.091517 2.470453 30 1 0 0.083689 1.804235 2.142875 31 1 0 3.757496 -2.580303 -0.220296 32 1 0 3.887677 -1.048610 0.606557 33 1 0 3.740270 -1.096969 -1.145098 34 1 0 1.495215 -3.942238 -0.910262 35 1 0 1.408661 -2.800426 -2.230498 36 1 0 -0.036346 -3.217651 -1.342028 37 1 0 0.103624 -2.245550 1.966494 38 1 0 1.494093 -1.286982 2.421171 39 1 0 1.695317 -2.970366 2.000106 40 1 0 -5.569031 0.906926 0.023031 41 1 0 -5.375062 -0.356853 1.240020 42 1 0 -5.607537 -0.784572 -0.467029 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5540869 0.3069378 0.2274918 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1419.2256759851 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65567492 A.U. after 10 cycles Convg = 0.7796D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000193023 -0.004740401 -0.000336186 2 6 0.000032497 0.000166564 0.000019942 3 7 -0.000007708 -0.000730495 -0.000032929 4 6 -0.000004964 0.000116803 -0.000042207 5 6 -0.000046116 0.000235437 0.000230479 6 6 0.000487728 0.008200629 0.000338923 7 6 0.000658284 -0.006242862 -0.000754355 8 14 -0.000241407 -0.000611030 0.000459810 9 6 0.000008445 0.000100669 -0.000246159 10 6 -0.000130263 -0.000029642 0.000047187 11 6 0.000109881 -0.000014514 -0.000030369 12 14 -0.000418472 0.002840979 0.000158353 13 6 0.000219226 -0.000068331 -0.000010902 14 6 -0.000079655 0.000050615 -0.000045265 15 6 -0.000151987 0.000213053 0.000267678 16 6 -0.000069665 0.000491753 0.000008246 17 1 -0.000399789 0.000052807 -0.000339106 18 1 -0.000011243 -0.000028581 0.000011621 19 1 0.000005843 -0.000053094 0.000009826 20 1 -0.000210521 0.000051169 0.000155435 21 1 0.000029403 -0.000038414 0.000157278 22 1 -0.000011196 0.000119960 -0.000065087 23 1 0.000237377 0.000000274 -0.000205008 24 1 -0.000071810 -0.000046871 0.000209353 25 1 0.000038448 0.000068124 -0.000019255 26 1 -0.000143839 0.000033065 -0.000004994 27 1 -0.000228648 -0.000165853 -0.000083934 28 1 0.000000626 -0.000012024 -0.000040966 29 1 0.000031832 0.000035003 0.000065998 30 1 0.000028211 0.000033368 0.000014211 31 1 0.000018159 0.000000165 -0.000022619 32 1 0.000119195 0.000054606 -0.000041717 33 1 0.000155052 0.000044251 -0.000051270 34 1 -0.000040413 0.000078137 -0.000019683 35 1 -0.000012943 -0.000020755 0.000006662 36 1 0.000132359 -0.000080832 0.000192802 37 1 0.000076797 -0.000050272 0.000095844 38 1 0.000112109 0.000074759 -0.000124944 39 1 -0.000051865 0.000026414 0.000084995 40 1 0.000080485 -0.000176107 -0.000010213 41 1 0.000108346 0.000056882 0.000026389 42 1 -0.000164777 -0.000035407 -0.000033864 ------------------------------------------------------------------- Cartesian Forces: Max 0.008200629 RMS 0.001058963 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000343( 1) 3 N 2 -0.000100( 2) 1 0.001143( 42) 4 C 3 -0.000393( 3) 2 -0.000049( 43) 1 0.001537( 82) 0 5 C 4 -0.000396( 4) 3 -0.000514( 44) 2 0.000631( 83) 0 6 C 1 0.000526( 5) 2 0.002111( 45) 3 0.000708( 84) 0 7 C 6 -0.000134( 6) 1 -0.003322( 46) 2 0.000161( 85) 0 8 Si 7 -0.000081( 7) 6 0.002871( 47) 1 0.000372( 86) 0 9 C 8 0.000114( 8) 7 0.000446( 48) 6 -0.001059( 87) 0 10 C 8 0.000034( 9) 7 -0.001370( 49) 6 -0.001405( 88) 0 11 C 8 -0.000048( 10) 7 0.000433( 50) 6 -0.000503( 89) 0 12 Si 7 -0.000862( 11) 6 0.000402( 51) 1 0.010668( 90) 0 13 C 12 0.000147( 12) 7 -0.001990( 52) 6 0.000127( 91) 0 14 C 12 0.000046( 13) 7 -0.000712( 53) 6 -0.000590( 92) 0 15 C 12 -0.000123( 14) 7 -0.000770( 54) 6 0.000765( 93) 0 16 C 3 -0.000013( 15) 2 -0.000099( 55) 1 -0.000766( 94) 0 17 H 1 0.000511( 16) 2 0.000237( 56) 3 0.000089( 95) 0 18 H 2 0.000016( 17) 1 0.000008( 57) 6 0.000049( 96) 0 19 H 4 0.000009( 18) 3 -0.000010( 58) 2 0.000096( 97) 0 20 H 5 -0.000255( 19) 4 -0.000103( 59) 3 -0.000106( 98) 0 21 H 7 -0.000064( 20) 6 -0.000303( 60) 1 0.000081( 99) 0 22 H 9 0.000015( 21) 8 0.000023( 61) 7 0.000266( 100) 0 23 H 9 -0.000090( 22) 8 0.000409( 62) 7 0.000423( 101) 0 24 H 9 -0.000022( 23) 8 -0.000017( 63) 7 0.000425( 102) 0 25 H 10 0.000017( 24) 8 0.000044( 64) 7 -0.000149( 103) 0 26 H 10 0.000042( 25) 8 -0.000035( 65) 7 -0.000266( 104) 0 27 H 10 0.000288( 26) 8 -0.000127( 66) 7 0.000026( 105) 0 28 H 11 0.000018( 27) 8 -0.000014( 67) 7 -0.000073( 106) 0 29 H 11 -0.000068( 28) 8 0.000020( 68) 7 -0.000081( 107) 0 30 H 11 0.000009( 29) 8 -0.000073( 69) 7 -0.000052( 108) 0 31 H 13 -0.000009( 30) 12 0.000056( 70) 7 0.000007( 109) 0 32 H 13 0.000006( 31) 12 0.000095( 71) 7 -0.000243( 110) 0 33 H 13 0.000139( 32) 12 0.000000( 72) 7 0.000182( 111) 0 34 H 14 0.000028( 33) 12 0.000157( 73) 7 -0.000076( 112) 0 35 H 14 -0.000025( 34) 12 0.000003( 74) 7 0.000012( 113) 0 36 H 14 0.000144( 35) 12 -0.000402( 75) 7 0.000080( 114) 0 37 H 15 0.000082( 36) 12 0.000020( 76) 7 -0.000192( 115) 0 38 H 15 0.000039( 37) 12 -0.000355( 77) 7 -0.000093( 116) 0 39 H 15 0.000000( 38) 12 0.000051( 78) 7 -0.000195( 117) 0 40 H 16 0.000059( 39) 3 -0.000063( 79) 2 -0.000351( 118) 0 41 H 16 -0.000086( 40) 3 0.000108( 80) 2 0.000144( 119) 0 42 H 16 0.000050( 41) 3 -0.000096( 81) 2 0.000304( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.010667548 RMS 0.001149805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 29 out of a maximum of 130 on scan point 19 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 18 19 20 21 22 23 24 26 27 28 29 Trust test= 9.28D-01 RLast= 1.26D-01 DXMaxT set to 1.00D-01 Maximum step size ( 0.100) exceeded in linear search. -- Step size scaled by 0.399 Quartic linear search produced a step of 0.79779. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57724 0.00034 -0.00017 0.00000 -0.00017 2.57707 r2 2.53903 -0.00010 0.00024 0.00000 0.00024 2.53927 r3 2.53416 -0.00039 -0.00024 0.00000 -0.00024 2.53391 r4 2.58073 -0.00040 0.00016 0.00000 0.00016 2.58090 r5 2.65612 0.00053 0.00024 0.00000 0.00024 2.65636 r6 2.90574 -0.00013 0.00001 0.00000 0.00001 2.90575 r7 3.70459 -0.00008 0.00003 0.00000 0.00003 3.70462 r8 3.59155 0.00011 -0.00005 0.00000 -0.00005 3.59150 r9 3.55309 0.00003 -0.00029 0.00000 -0.00029 3.55280 r10 3.55673 -0.00005 0.00018 0.00000 0.00018 3.55691 r11 3.68991 -0.00086 -0.00075 0.00000 -0.00075 3.68916 r12 3.55395 0.00015 0.00011 0.00000 0.00011 3.55406 r13 3.57907 0.00005 0.00001 0.00000 0.00001 3.57907 r14 3.56529 -0.00012 -0.00004 0.00000 -0.00004 3.56525 r15 2.82631 -0.00001 0.00002 0.00000 0.00002 2.82633 r16 2.00706 0.00051 0.00009 0.00000 0.00009 2.00715 r17 2.02110 0.00002 0.00008 0.00000 0.00008 2.02118 r18 2.01955 0.00001 -0.00006 0.00000 -0.00006 2.01949 r19 2.00740 -0.00025 0.00018 0.00000 0.00018 2.00757 r20 2.07500 -0.00006 -0.00021 0.00000 -0.00021 2.07479 r21 2.05554 0.00001 -0.00001 0.00000 -0.00001 2.05553 r22 2.05386 -0.00009 0.00005 0.00000 0.00005 2.05390 r23 2.05677 -0.00002 -0.00001 0.00000 -0.00001 2.05677 r24 2.05724 0.00002 0.00008 0.00000 0.00008 2.05732 r25 2.05482 0.00004 -0.00005 0.00000 -0.00005 2.05476 r26 2.04279 0.00029 0.00002 0.00000 0.00002 2.04280 r27 2.05636 0.00002 0.00001 0.00000 0.00001 2.05638 r28 2.05351 -0.00007 0.00005 0.00000 0.00005 2.05356 r29 2.05589 0.00001 -0.00007 0.00000 -0.00007 2.05582 r30 2.05825 -0.00001 0.00002 0.00000 0.00002 2.05827 r31 2.04830 0.00001 0.00003 0.00000 0.00003 2.04833 r32 2.05095 0.00014 0.00001 0.00000 0.00001 2.05096 r33 2.05759 0.00003 0.00010 0.00000 0.00010 2.05769 r34 2.05844 -0.00002 0.00002 0.00000 0.00002 2.05846 r35 2.04925 0.00014 -0.00009 0.00000 -0.00009 2.04916 r36 2.05107 0.00008 0.00001 0.00000 0.00001 2.05108 r37 2.05399 0.00004 0.00012 0.00000 0.00012 2.05411 r38 2.05755 0.00000 -0.00003 0.00000 -0.00003 2.05752 r39 2.03627 0.00006 -0.00006 0.00000 -0.00006 2.03621 r40 2.03968 -0.00009 -0.00010 0.00000 -0.00010 2.03958 r41 2.03921 0.00005 0.00016 0.00000 0.00016 2.03937 a1 2.12170 0.00114 0.00005 0.00000 0.00005 2.12175 a2 2.07948 -0.00005 0.00009 0.00000 0.00009 2.07957 a3 2.12012 -0.00051 -0.00009 0.00000 -0.00009 2.12003 a4 2.11897 0.00211 -0.00020 0.00000 -0.00020 2.11877 a5 2.15293 -0.00332 0.00046 0.00000 0.00046 2.15338 a6 1.96820 0.00287 -0.00252 0.00000 -0.00252 1.96568 a7 1.95562 0.00045 -0.00169 0.00000 -0.00169 1.95393 a8 1.96180 -0.00137 0.00219 0.00000 0.00219 1.96400 a9 1.90006 0.00043 -0.00061 0.00000 -0.00061 1.89945 a10 1.98747 0.00040 -0.00013 0.00000 -0.00013 1.98734 a11 1.99668 -0.00199 0.00062 0.00000 0.00062 1.99730 a12 1.89915 -0.00071 -0.00025 0.00000 -0.00025 1.89889 a13 1.93638 -0.00077 -0.00062 0.00000 -0.00062 1.93576 a14 2.08894 -0.00010 -0.00113 0.00000 -0.00113 2.08780 a15 2.04635 0.00024 0.00006 0.00000 0.00006 2.04641 a16 2.12360 0.00001 0.00018 0.00000 0.00018 2.12377 a17 2.04171 -0.00001 0.00016 0.00000 0.00016 2.04187 a18 2.05179 -0.00010 0.00008 0.00000 0.00008 2.05187 a19 1.83224 -0.00030 0.00036 0.00000 0.00036 1.83259 a20 1.87893 0.00002 0.00062 0.00000 0.00062 1.87956 a21 1.98992 0.00041 -0.00022 0.00000 -0.00022 1.98970 a22 1.97868 -0.00002 -0.00019 0.00000 -0.00019 1.97849 a23 1.87210 0.00004 -0.00059 0.00000 -0.00059 1.87151 a24 1.96731 -0.00003 0.00023 0.00000 0.00023 1.96755 a25 1.99771 -0.00013 0.00010 0.00000 0.00010 1.99782 a26 1.91755 -0.00001 -0.00013 0.00000 -0.00013 1.91742 a27 1.95743 0.00002 -0.00057 0.00000 -0.00057 1.95686 a28 1.96421 -0.00007 0.00078 0.00000 0.00078 1.96499 a29 1.86532 0.00006 0.00012 0.00000 0.00012 1.86543 a30 1.98020 0.00009 -0.00021 0.00000 -0.00021 1.97999 a31 1.98740 0.00000 0.00009 0.00000 0.00009 1.98749 a32 1.90051 0.00016 0.00106 0.00000 0.00106 1.90157 a33 1.90841 0.00000 -0.00219 0.00000 -0.00219 1.90622 a34 2.04737 -0.00040 0.00075 0.00000 0.00075 2.04813 a35 2.01308 0.00002 0.00051 0.00000 0.00051 2.01359 a36 1.94346 -0.00036 -0.00046 0.00000 -0.00046 1.94301 a37 1.89458 0.00005 -0.00008 0.00000 -0.00008 1.89450 a38 1.89877 -0.00006 -0.00009 0.00000 -0.00009 1.89868 a39 1.90238 0.00011 -0.00011 0.00000 -0.00011 1.90226 a40 1.90233 -0.00010 0.00017 0.00000 0.00017 1.90249 d1 0.01084 0.00154 0.00025 0.00000 0.00025 0.01110 d2 -0.01203 0.00063 -0.00028 0.00000 -0.00028 -0.01231 d3 0.01336 0.00071 0.00037 0.00000 0.00037 0.01373 d4 3.19322 0.00016 0.00143 0.00000 0.00143 3.19466 d6 5.20440 -0.00106 -0.01174 0.00000 -0.01174 5.19266 d7 3.16943 -0.00141 -0.01326 0.00000 -0.01326 3.15617 d8 1.02816 -0.00050 -0.01202 0.00000 -0.01202 1.01614 d10 3.23061 0.00013 -0.00148 0.00000 -0.00148 3.22914 d11 1.21486 -0.00059 -0.00060 0.00000 -0.00060 1.21426 d12 5.34650 0.00076 -0.00070 0.00000 -0.00070 5.34580 d13 3.15844 -0.00077 -0.00407 0.00000 -0.00407 3.15437 d14 3.14867 0.00009 -0.00057 0.00000 -0.00057 3.14810 d15 3.14892 0.00005 0.00048 0.00000 0.00048 3.14940 d16 3.12241 0.00010 -0.00039 0.00000 -0.00039 3.12202 d17 3.11166 -0.00011 -0.00040 0.00000 -0.00040 3.11126 d18 8.01315 0.00008 0.00084 0.00000 0.00084 8.01399 d19 3.62553 0.00027 0.00506 0.00000 0.00506 3.63060 d20 1.57760 0.00042 0.00471 0.00000 0.00471 1.58231 d21 5.67693 0.00042 0.00548 0.00000 0.00548 5.68241 d22 2.92277 -0.00015 0.00849 0.00000 0.00849 2.93126 d23 0.87329 -0.00027 0.00867 0.00000 0.00867 0.88196 d24 4.99126 0.00003 0.00821 0.00000 0.00821 4.99947 d25 3.24775 -0.00007 0.00143 0.00000 0.00143 3.24918 d26 1.17043 -0.00008 0.00202 0.00000 0.00202 1.17245 d27 5.33247 -0.00005 0.00188 0.00000 0.00188 5.33435 d28 3.45925 0.00001 0.01214 0.00000 0.01214 3.47138 d29 1.40780 -0.00024 0.01196 0.00000 0.01196 1.41975 d30 5.51766 0.00018 0.01217 0.00000 0.01217 5.52983 d31 3.19378 -0.00008 0.03141 0.00000 0.03141 3.22519 d32 1.16485 0.00001 0.03216 0.00000 0.03216 1.19702 d33 5.31970 0.00008 0.03419 0.00000 0.03419 5.35389 d34 1.06096 -0.00019 0.00500 0.00000 0.00500 1.06595 d35 -1.07714 -0.00009 0.00495 0.00000 0.00495 -1.07219 d36 3.15861 -0.00020 0.00524 0.00000 0.00524 3.16385 d37 -3.06944 -0.00035 -0.04396 0.00000 -0.04396 -3.11340 d38 1.12347 0.00014 -0.04240 0.00000 -0.04240 1.08108 d39 -0.98599 0.00030 -0.04283 0.00000 -0.04283 -1.02882 d5 9.98130 0.00037 0.00185 0.00000 0.00185 9.98315 d9 6.02139 0.01067 0.00000 0.00000 0.00000 6.02139 Item Value Threshold Converged? Maximum Force 0.003322 0.002500 NO RMS Force 0.000614 0.001667 YES Maximum Displacement 0.043959 0.010000 NO RMS Displacement 0.009167 0.006667 NO Predicted change in Energy=-2.155577D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.363726( 1) 3 3 N 2 1.343723( 2) 1 121.567( 42) 4 4 C 3 1.340890( 3) 2 119.151( 43) 1 0.636( 82) 0 5 5 C 4 1.365752( 4) 3 121.469( 44) 2 -0.705( 83) 0 6 6 C 1 1.405685( 5) 2 121.396( 45) 3 0.786( 84) 0 7 7 C 6 1.537657( 6) 1 123.380( 46) 2 183.040( 85) 0 8 8 Si 7 1.960398( 7) 6 112.625( 47) 1 571.993( 86) 0 9 9 C 8 1.900541( 8) 7 111.952( 48) 6 297.518( 87) 0 10 10 C 8 1.880062( 9) 7 112.529( 49) 6 180.835( 88) 0 11 11 C 8 1.882234( 10) 7 108.830( 50) 6 58.221( 89) 0 12 12 Si 7 1.952218( 11) 6 113.866( 51) 1 345.000( 90) 0 13 13 C 12 1.880727( 12) 7 114.437( 52) 6 185.016( 91) 0 14 14 C 12 1.893963( 13) 7 108.798( 53) 6 69.572( 92) 0 15 15 C 12 1.886649( 14) 7 110.911( 54) 6 306.292( 93) 0 16 16 C 3 1.495632( 15) 2 119.622( 55) 1 180.732( 94) 0 17 17 H 1 1.062137( 16) 2 117.251( 56) 3 180.373( 95) 0 18 18 H 2 1.069562( 17) 1 121.683( 57) 6 180.447( 96) 0 19 19 H 4 1.068669( 18) 3 116.991( 58) 2 178.879( 97) 0 20 20 H 5 1.062362( 19) 4 117.564( 59) 3 178.262( 98) 0 21 21 H 7 1.097931( 20) 6 105.000( 60) 1 459.168( 99) 0 22 22 H 9 1.087742( 21) 8 107.691( 61) 7 208.018(100) 0 23 23 H 9 1.086880( 22) 8 114.002( 62) 7 90.660(101) 0 24 24 H 9 1.088393( 23) 8 113.359( 63) 7 325.578(102) 0 25 25 H 10 1.088689( 24) 8 107.229( 64) 7 167.949(103) 0 26 26 H 10 1.087334( 25) 8 112.732( 65) 7 50.533(104) 0 27 27 H 10 1.081004( 26) 8 114.466( 66) 7 286.449(105) 0 28 28 H 11 1.088188( 27) 8 109.860( 67) 7 186.164(106) 0 29 29 H 11 1.086695( 28) 8 112.120( 68) 7 67.177(107) 0 30 30 H 11 1.087893( 29) 8 112.586( 69) 7 305.636(108) 0 31 31 H 13 1.089190( 30) 12 106.882( 70) 7 198.896(109) 0 32 32 H 13 1.083932( 31) 12 113.445( 71) 7 81.346(110) 0 33 33 H 13 1.085322( 32) 12 113.875( 72) 7 316.836(111) 0 34 34 H 14 1.088881( 33) 12 108.952( 73) 7 184.790(112) 0 35 35 H 14 1.089290( 34) 12 109.218( 74) 7 68.584(113) 0 36 36 H 14 1.084371( 35) 12 117.349( 75) 7 306.755(114) 0 37 37 H 15 1.085383( 36) 12 115.370( 76) 7 61.075(115) 0 38 38 H 15 1.086988( 37) 12 111.326( 77) 7 -61.432(116) 0 39 39 H 15 1.088793( 38) 12 108.547( 78) 7 181.275(117) 0 40 40 H 16 1.077515( 39) 3 108.786( 79) 2 -178.385(118) 0 41 41 H 16 1.079299( 40) 3 108.992( 80) 2 61.941(119) 0 42 42 H 16 1.079189( 41) 3 109.005( 81) 2 -58.947(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.363726 3 7 0 1.144887 0.000000 2.067165 4 6 0 2.314406 0.012995 1.411387 5 6 0 2.366608 0.011867 0.046634 6 6 0 1.199756 -0.016469 -0.732302 7 6 0 1.254844 0.050883 -2.267495 8 14 0 2.774627 -0.938807 -3.011762 9 6 0 4.438785 -0.219637 -2.441299 10 6 0 2.853700 -0.833853 -4.887225 11 6 0 2.658090 -2.735012 -2.461427 12 14 0 -0.457832 -0.301753 -3.135564 13 6 0 -0.378810 -0.370271 -5.013381 14 6 0 -1.627799 1.146545 -2.788137 15 6 0 -1.183953 -1.942015 -2.550986 16 6 0 1.094183 -0.016609 3.561845 17 1 0 -0.944232 0.006145 -0.486338 18 1 0 -0.910143 0.005385 1.925485 19 1 0 3.203010 0.031183 2.004772 20 1 0 3.325653 0.051193 -0.408666 21 1 0 1.477021 1.101087 -2.498067 22 1 0 5.174146 -0.435439 -3.213217 23 1 0 4.822992 -0.665247 -1.527448 24 1 0 4.423409 0.862146 -2.322521 25 1 0 3.826361 -1.217181 -5.190927 26 1 0 2.787345 0.187578 -5.254063 27 1 0 2.107407 -1.423895 -5.400516 28 1 0 3.549349 -3.275818 -2.773419 29 1 0 1.804770 -3.243465 -2.902138 30 1 0 2.580318 -2.836802 -1.381102 31 1 0 -1.395419 -0.229444 -5.378085 32 1 0 -0.036379 -1.324838 -5.396072 33 1 0 0.228613 0.412511 -5.456339 34 1 0 -2.609402 0.914444 -3.198316 35 1 0 -1.269782 2.030788 -3.313961 36 1 0 -1.772769 1.432398 -1.752216 37 1 0 -1.393874 -2.005142 -1.487969 38 1 0 -0.531253 -2.774610 -2.800608 39 1 0 -2.123799 -2.110753 -3.074137 40 1 0 2.101324 0.014731 3.943583 41 1 0 0.608540 -0.924065 3.886748 42 1 0 0.550407 0.850232 3.904689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363726 0.000000 3 N 2.363035 1.343723 0.000000 4 C 2.710840 2.314933 1.340890 0.000000 5 C 2.367097 2.708450 2.361204 1.365752 0.000000 6 C 1.405685 2.415164 2.800052 2.416343 1.403242 7 C 2.592056 3.842263 4.336352 3.828613 2.567632 8 Si 4.201264 5.265435 5.415986 4.547744 3.228629 9 C 5.070601 5.850578 5.587866 4.405712 3.246125 10 C 5.720480 6.921944 7.209639 6.378128 5.029460 11 C 4.539202 5.401622 5.502564 4.761129 3.731042 12 Si 3.183147 4.532579 5.452353 5.334710 4.266404 13 C 5.041288 6.399069 7.252095 6.976959 5.769498 14 C 3.426077 4.604591 5.707566 5.870428 5.027794 15 C 3.417703 4.527486 5.524693 5.635688 4.813706 16 C 3.726157 2.455451 1.495632 2.472708 3.738527 17 H 1.062137 2.077100 3.299216 3.770958 3.353469 18 H 2.129761 1.069562 2.059915 3.265282 3.777197 19 H 3.778803 3.266678 2.059304 1.068669 2.129376 20 H 3.351059 3.768815 3.299712 2.082469 1.062362 21 H 3.103920 4.278717 4.707870 4.143548 2.907451 22 H 6.106239 6.921690 6.656348 5.455838 4.325388 23 H 5.102637 5.662392 5.185773 3.922980 2.995002 24 H 5.069906 5.822221 5.546291 4.371616 3.250585 25 H 6.562643 7.686744 7.832734 6.884032 5.574359 26 H 5.950601 7.183286 7.505546 6.684488 5.320271 27 H 5.969440 7.226590 7.662909 6.964878 5.639152 28 H 5.569624 6.359625 6.320100 5.463879 4.490038 29 H 4.711652 5.654631 5.970719 5.428698 4.428104 30 H 4.075896 4.715885 4.690251 3.998756 3.193590 31 H 5.560902 6.888530 7.870040 7.740704 6.605956 32 H 5.556447 6.888496 7.671407 7.325127 6.097883 33 H 5.476684 6.836352 7.590312 7.188589 5.917284 34 H 4.227815 5.334549 6.531170 6.804841 6.008746 35 H 4.088861 5.255207 6.237887 6.264727 5.347240 36 H 2.874846 3.860514 5.015192 5.359859 4.731619 37 H 2.859638 3.754416 4.806753 5.121570 4.534816 38 H 3.977952 5.032134 5.848343 5.797363 4.926342 39 H 4.291401 5.353544 6.447680 6.657920 5.865875 40 H 4.468515 3.327378 2.106166 2.541146 3.905969 41 H 4.041166 2.754970 2.110082 3.148884 4.325881 42 H 4.033911 2.735387 2.110166 3.166893 4.345806 6 7 8 9 10 6 C 0.000000 7 C 1.537657 0.000000 8 Si 2.920079 1.960398 0.000000 9 C 3.667869 3.200136 1.900541 0.000000 10 C 4.546102 3.194071 1.880062 2.978643 0.000000 11 C 3.536536 3.125368 1.882234 3.081947 3.088231 12 Si 2.933369 1.952218 3.296962 4.946272 3.783873 13 C 4.576537 3.222746 3.778079 5.463289 3.268019 14 C 3.684309 3.127487 4.876480 6.228178 5.330290 15 C 3.563342 3.162237 4.109635 5.881650 4.794651 16 C 4.295444 5.831943 6.847382 6.874978 8.668943 17 H 2.158169 2.830275 4.593540 5.731468 5.873474 18 H 3.393520 4.719143 6.232610 6.908724 7.828401 19 H 3.392177 4.695529 5.127377 4.621428 6.954849 20 H 2.151455 2.782714 2.838985 2.333240 4.589503 21 H 2.108017 1.097931 2.471605 3.243391 3.368578 22 H 4.703855 4.061013 2.460011 1.087742 2.888859 23 H 3.765768 3.713784 2.544371 1.086880 3.898031 24 H 3.700365 3.271236 2.537118 1.088393 3.452261 25 H 5.312259 4.094770 2.435651 2.988412 1.088689 26 H 4.796707 3.359588 2.509346 3.287054 1.087334 27 H 4.959526 3.566182 2.527180 3.955063 1.081004 28 H 4.506673 4.072794 2.473584 3.200256 3.303830 29 H 3.935446 3.399695 2.502816 4.036576 3.293487 30 H 3.206427 3.298682 2.509819 3.380454 4.047152 31 H 5.325748 4.096126 4.846851 6.531673 4.319869 32 H 4.999061 3.653472 3.706172 5.475331 2.975324 33 H 4.841867 3.369370 3.779445 5.216860 2.961148 34 H 4.632226 4.067501 5.697115 7.178869 5.979502 35 H 4.117626 3.374737 5.026635 6.197878 5.261600 36 H 3.460542 3.367571 5.280898 6.464323 6.030622 37 H 3.354514 3.442471 4.564583 6.173879 5.564957 38 H 3.857671 3.384933 3.787295 5.599846 4.424751 39 H 4.573427 4.091280 5.037056 6.858887 5.449153 40 H 4.762110 6.268598 7.052616 6.803335 8.903333 41 H 4.744353 6.264418 7.230601 7.430422 9.057124 42 H 4.761776 6.263469 7.482320 7.519021 9.243326 11 12 13 14 15 11 C 0.000000 12 Si 4.010509 0.000000 13 C 4.618141 1.880727 0.000000 14 C 5.791552 1.893963 2.968571 0.000000 15 C 3.924049 1.886649 3.030185 3.129288 0.000000 16 C 6.790826 6.880795 8.708001 7.006025 6.801749 17 H 4.938789 2.711049 4.577719 2.658206 2.848783 18 H 6.283872 5.090495 6.969311 4.902603 4.889389 19 H 5.281638 6.319467 7.889554 6.895848 6.625245 20 H 3.524543 4.677104 5.924870 5.603425 5.375775 21 H 4.013966 2.473462 3.454824 3.118672 4.042777 22 H 3.490525 5.634099 5.837821 6.996415 6.567628 23 H 3.137363 5.532203 6.268771 6.817964 6.225846 24 H 4.009389 5.083524 5.641001 6.075756 6.273598 25 H 3.334493 4.839094 4.293279 6.411588 5.709459 26 H 4.044386 3.906232 3.223920 5.147223 5.254807 27 H 3.265046 3.601342 2.727870 5.232920 4.384213 28 H 1.088188 5.003370 5.374948 6.808845 4.922667 29 H 1.086695 3.718538 4.180982 5.573842 3.278650 30 H 1.087893 4.328391 5.294683 5.962806 4.042154 31 H 5.587101 2.431706 1.089190 2.941967 3.312115 32 H 4.226215 2.516788 1.083932 3.929589 3.129272 33 H 4.977827 2.523366 1.085322 3.332323 3.997526 34 H 6.450427 2.472312 3.149682 1.088881 3.257346 35 H 6.234408 2.476254 3.073588 1.089290 4.046315 36 H 6.123953 2.578758 3.978434 1.084371 3.517301 37 H 4.230690 2.547995 4.016427 3.417351 1.085383 38 H 3.207572 2.496520 3.271154 4.071612 1.086988 39 H 4.861232 2.460021 3.136069 3.307235 1.088793 40 H 6.992512 7.534173 9.301962 7.778394 7.536665 41 H 6.912272 7.130027 8.971836 7.337761 6.759709 42 H 7.604192 7.204775 9.049036 7.044594 7.244335 16 17 18 19 20 16 C 0.000000 17 H 4.532486 0.000000 18 H 2.587562 2.412064 0.000000 19 H 2.621814 4.837961 4.113998 0.000000 20 H 4.555108 4.270829 4.836562 2.416635 0.000000 21 H 6.174005 3.332929 5.144601 4.939564 2.980825 22 H 7.919784 6.713078 7.976162 5.597367 3.394001 23 H 6.342369 5.898775 6.726167 3.947902 2.001745 24 H 6.817750 5.737236 6.872145 4.572236 2.350650 25 H 9.247550 6.810891 8.635534 7.329737 4.972876 26 H 8.979349 6.057127 8.077779 7.272408 4.877114 27 H 9.128580 5.958747 8.051008 7.626000 5.345893 28 H 7.535638 6.016169 7.261753 5.821281 4.087921 29 H 7.259519 4.894187 6.421193 6.062686 4.402870 30 H 5.881735 4.615778 5.585236 4.480762 3.137144 31 H 9.282551 4.918156 7.323439 8.701726 6.860204 32 H 9.123261 5.167320 7.492539 8.191759 6.170165 33 H 9.069784 5.122657 7.480230 8.041183 5.933061 34 H 7.764224 3.309475 5.474232 7.850886 6.614547 35 H 7.553599 3.492938 5.628800 7.231404 5.785979 36 H 6.209531 2.079211 4.038066 6.390363 5.450391 37 H 5.970369 2.291445 3.990975 6.121862 5.259976 38 H 7.122459 3.641291 5.496170 6.701408 5.346240 39 H 7.666623 3.545327 5.563023 7.665383 6.440131 40 H 1.077515 5.375842 3.625154 2.230016 4.521325 41 H 1.079299 4.732892 2.648929 3.344489 5.175366 42 H 1.079189 4.714610 2.600812 3.364050 5.190905 21 22 23 24 25 21 H 0.000000 22 H 4.067073 0.000000 23 H 3.906093 1.737222 0.000000 24 H 2.961269 1.743753 1.767693 0.000000 25 H 4.259725 2.517733 3.836533 3.592745 0.000000 26 H 3.185429 3.201566 4.331147 3.424279 1.748396 27 H 3.898349 3.894381 4.790679 4.479274 1.743978 28 H 4.850531 3.301687 3.160647 4.253238 3.187329 29 H 4.375594 4.397098 4.200791 4.904006 3.664862 30 H 4.239321 3.981348 3.125165 4.238570 4.323258 31 H 4.279687 6.920135 7.327071 6.662342 5.317673 32 H 4.071108 5.718868 6.246183 5.841175 3.869682 33 H 3.283905 5.496263 6.140527 5.255407 3.958551 34 H 4.150185 7.899749 7.779956 7.087326 7.066355 35 H 3.012466 6.900480 6.897980 5.895855 6.327952 36 H 3.350701 7.340502 6.924934 6.248445 7.084861 37 H 4.348677 6.969887 6.359740 6.539006 6.448537 38 H 4.375582 6.180092 5.893920 6.164677 5.208456 39 H 4.859390 7.489060 7.262207 7.229730 6.378376 40 H 6.562376 7.801581 6.148335 6.736041 9.377240 41 H 6.754359 8.455354 6.866011 7.503253 9.635583 42 H 6.474321 8.584667 7.075293 7.333379 9.886167 26 27 28 29 30 26 H 0.000000 27 H 1.755166 0.000000 28 H 4.327742 3.522847 0.000000 29 H 4.274232 3.105530 1.749620 0.000000 30 H 4.918288 4.286681 1.752228 1.755107 0.000000 31 H 4.205330 3.700947 6.365171 5.045378 6.211334 32 H 3.206397 2.146079 4.852018 3.645636 5.025248 33 H 2.576551 2.627807 5.641730 4.730156 5.718051 34 H 5.820593 5.706646 7.461169 6.071313 6.656374 35 H 4.860215 5.262504 7.188621 6.118841 6.500204 36 H 5.882784 6.043531 7.178795 5.998734 6.108451 37 H 6.039377 5.282503 5.263312 3.710073 4.061684 38 H 5.080068 3.942903 4.111358 2.384772 3.420635 39 H 5.844120 4.877184 5.799346 4.092221 5.051954 40 H 9.224814 9.454198 7.618569 7.587337 6.059121 41 H 9.462418 9.420706 7.650943 7.273209 5.941104 42 H 9.451230 9.704780 8.403278 8.041436 6.756801 31 32 33 34 35 31 H 0.000000 32 H 1.745623 0.000000 33 H 1.748059 1.758475 0.000000 34 H 2.744745 4.057704 3.661275 0.000000 35 H 3.063501 4.137232 3.074702 1.747621 0.000000 36 H 4.006374 4.888260 4.332001 1.749125 1.746457 37 H 4.276226 4.192717 4.921938 3.595383 4.431521 38 H 3.723982 3.013830 4.217588 4.252763 4.888845 39 H 3.062358 3.219684 4.192326 3.066439 4.235472 40 H 9.958932 9.674366 9.592904 8.602741 8.252320 41 H 9.504497 9.313822 9.445849 7.995837 8.006838 42 H 9.545776 9.569713 9.376780 7.774394 7.537620 36 37 38 39 40 36 H 0.000000 37 H 3.468439 0.000000 38 H 4.509924 1.749062 0.000000 39 H 3.797976 1.749250 1.746920 0.000000 40 H 7.032816 6.767425 7.758544 8.462727 0.000000 41 H 6.559075 5.836606 7.031670 7.571514 1.764362 42 H 6.143016 6.404229 7.698733 8.038833 1.762078 41 42 41 H 0.000000 42 H 1.775340 0.000000 Interatomic angles: C1-C2-N3=121.5673 C2-N3-C4=119.1508 N3-C4-C5=121.4687 C2-C1-C6=121.3965 C1-C6-C7=123.3798 C6-C7-Si8=112.6253 C7-Si8-C9=111.9521 C7-Si8-C10=112.5287 C9-Si8-C10=103.9734 C7-Si8-C11=108.8302 C9-Si8-C11=109.1207 C10-Si8-C11=110.3373 C6-C7-Si12=113.8663 Si8-C7-Si12=114.8416 C7-Si12-C13=114.4368 C7-Si12-C14=108.7985 C13-Si12-C14=103.7078 C7-Si12-C15=110.9108 C13-Si12-C15=107.0896 C14-Si12-C15=111.7303 C2-N3-C16=119.6224 C4-N3-C16=121.2267 C2-C1-H17=117.2508 C6-C1-H17=121.3514 C1-C2-H18=121.6833 N3-C2-H18=116.7486 N3-C4-H19=116.9907 C5-C4-H19=121.5392 C4-C5-H20=117.5637 C6-C7-H21=104.9999 Si8-C7-H21=104.258 Si12-C7-H21=104.888 Si8-C9-H22=107.6907 Si8-C9-H23=114.0015 H22-C9-H23=106.043 Si8-C9-H24=113.359 H22-C9-H24=106.5102 H23-C9-H24=108.7075 Si8-C10-H25=107.2294 Si8-C10-H26=112.7321 H25-C10-H26=106.9279 Si8-C10-H27=114.4664 H25-C10-H27=106.9867 H26-C10-H27=108.0846 Si8-C11-H28=109.8601 Si8-C11-H29=112.1198 H28-C11-H29=107.1175 Si8-C11-H30=112.5858 H28-C11-H30=107.2634 H29-C11-H30=107.6269 Si12-C13-H31=106.8815 Si12-C13-H32=113.445 H31-C13-H32=106.8885 Si12-C13-H33=113.875 H31-C13-H33=107.0054 H32-C13-H33=108.3162 Si12-C14-H34=108.952 Si12-C14-H35=109.2181 H34-C14-H35=106.7072 Si12-C14-H36=117.3491 H34-C14-H36=107.1898 H35-C14-H36=106.924 Si12-C15-H37=115.3703 Si12-C15-H38=111.3261 H37-C15-H38=107.2474 Si12-C15-H39=108.547 H37-C15-H39=107.1349 H38-C15-H39=106.8145 N3-C16-H40=108.7864 N3-C16-H41=108.9917 H40-C16-H41=109.7782 N3-C16-H42=109.0048 H40-C16-H42=109.5759 H41-C16-H42=110.6701 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.623654 -1.193738 -0.046912 2 6 0 -2.977357 -1.181023 0.117636 3 7 0 -3.688347 -0.045841 0.010640 4 6 0 -3.051951 1.098769 -0.277203 5 6 0 -1.697673 1.137694 -0.449520 6 6 0 -0.908082 -0.015093 -0.320227 7 6 0 0.607099 0.013603 -0.580597 8 14 0 1.448275 1.670828 0.043253 9 6 0 0.776847 3.196059 -0.870482 10 6 0 3.296428 1.713691 -0.298985 11 6 0 1.119739 1.862303 1.886675 12 14 0 1.530315 -1.623699 -0.053274 13 6 0 3.401709 -1.551818 -0.226054 14 6 0 1.023909 -3.016686 -1.232355 15 6 0 1.155768 -2.058980 1.743860 16 6 0 -5.169476 -0.079103 0.215737 17 1 0 -1.131140 -2.130122 0.046639 18 1 0 -3.525523 -2.073901 0.332682 19 1 0 -3.653040 1.977232 -0.372324 20 1 0 -1.261115 2.072275 -0.703663 21 1 0 0.706949 0.054354 -1.673219 22 1 0 1.560926 3.949966 -0.875711 23 1 0 -0.080857 3.658058 -0.388601 24 1 0 0.528748 3.000593 -1.912038 25 1 0 3.633283 2.733986 -0.123575 26 1 0 3.538214 1.473562 -1.331541 27 1 0 3.885343 1.072164 0.341477 28 1 0 1.484707 2.828685 2.228810 29 1 0 1.627966 1.102264 2.474001 30 1 0 0.060486 1.812780 2.129657 31 1 0 3.758057 -2.581002 -0.237476 32 1 0 3.892815 -1.057738 0.604372 33 1 0 3.740329 -1.088427 -1.147210 34 1 0 1.469950 -3.949246 -0.890241 35 1 0 1.435330 -2.816946 -2.220985 36 1 0 -0.037236 -3.197876 -1.362756 37 1 0 0.110504 -2.245421 1.969071 38 1 0 1.496638 -1.278254 2.419001 39 1 0 1.705852 -2.962056 2.003347 40 1 0 -5.563377 0.912034 0.062345 41 1 0 -5.377239 -0.402637 1.224225 42 1 0 -5.608221 -0.757327 -0.499919 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5541790 0.3070832 0.2275887 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1419.3803350019 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65569600 A.U. after 10 cycles Convg = 0.5180D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000162610 -0.004926130 -0.000415200 2 6 0.000070844 0.000144593 0.000048788 3 7 -0.000264628 -0.000709770 -0.000037076 4 6 0.000046059 0.000112282 -0.000063507 5 6 -0.000028110 0.000191931 0.000293164 6 6 0.000466179 0.008692439 0.000355165 7 6 0.000593275 -0.006563093 -0.000784487 8 14 -0.000247743 -0.000596005 0.000456011 9 6 0.000001272 0.000106024 -0.000265670 10 6 -0.000112664 -0.000000708 0.000059415 11 6 0.000105969 -0.000017072 -0.000015290 12 14 -0.000445391 0.002935696 0.000213751 13 6 0.000235077 -0.000097939 -0.000018639 14 6 -0.000087196 0.000094043 -0.000076648 15 6 -0.000123422 0.000171974 0.000209735 16 6 0.000084753 0.000469895 0.000014115 17 1 -0.000405427 0.000063989 -0.000347616 18 1 0.000003573 -0.000019514 -0.000019211 19 1 0.000019173 -0.000055076 0.000036733 20 1 -0.000195986 0.000018641 0.000158904 21 1 0.000078489 -0.000034061 0.000150085 22 1 -0.000004426 0.000122046 -0.000064403 23 1 0.000230474 0.000008561 -0.000197046 24 1 -0.000081406 -0.000047705 0.000225352 25 1 0.000040611 0.000066528 -0.000022408 26 1 -0.000144377 0.000017878 -0.000001255 27 1 -0.000244411 -0.000192114 -0.000083289 28 1 0.000003112 -0.000007994 -0.000042816 29 1 0.000035152 0.000035756 0.000077580 30 1 0.000039332 0.000021681 0.000001650 31 1 0.000016092 -0.000011483 -0.000019907 32 1 0.000139228 0.000073730 -0.000052856 33 1 0.000139198 0.000051936 -0.000047335 34 1 -0.000040059 0.000101215 -0.000030473 35 1 -0.000024663 -0.000013240 0.000032991 36 1 0.000133591 -0.000123765 0.000229911 37 1 0.000091435 -0.000027360 0.000090627 38 1 0.000075990 0.000065102 -0.000114903 39 1 -0.000060299 0.000015286 0.000081887 40 1 0.000096696 -0.000156729 0.000006528 41 1 0.000093629 0.000069740 0.000013448 42 1 -0.000166384 -0.000051210 -0.000035806 ------------------------------------------------------------------- Cartesian Forces: Max 0.008692439 RMS 0.001113208 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000416( 1) 3 N 2 -0.000066( 2) 1 0.001335( 42) 4 C 3 -0.000344( 3) 2 0.000369( 43) 1 0.001130( 82) 0 5 C 4 -0.000460( 4) 3 -0.000407( 44) 2 0.000468( 83) 0 6 C 1 0.000453( 5) 2 0.002227( 45) 3 0.000312( 84) 0 7 C 6 -0.000148( 6) 1 -0.003327( 46) 2 -0.000054( 85) 0 8 Si 7 -0.000099( 7) 6 0.002746( 47) 1 0.000216( 86) 0 9 C 8 0.000109( 8) 7 0.000318( 48) 6 -0.001063( 87) 0 10 C 8 0.000022( 9) 7 -0.001335( 49) 6 -0.001466( 88) 0 11 C 8 -0.000036( 10) 7 0.000489( 50) 6 -0.000566( 89) 0 12 Si 7 -0.000849( 11) 6 0.000530( 51) 1 0.010884( 90) 0 13 C 12 0.000160( 12) 7 -0.002045( 52) 6 0.000099( 91) 0 14 C 12 0.000084( 13) 7 -0.000819( 53) 6 -0.000765( 92) 0 15 C 12 -0.000107( 14) 7 -0.000675( 54) 6 0.000653( 93) 0 16 C 3 -0.000009( 15) 2 0.000296( 55) 1 -0.000733( 94) 0 17 H 1 0.000520( 16) 2 0.000247( 56) 3 0.000109( 95) 0 18 H 2 -0.000013( 17) 1 -0.000029( 57) 6 0.000034( 96) 0 19 H 4 0.000035( 18) 3 -0.000040( 58) 2 0.000100( 97) 0 20 H 5 -0.000244( 19) 4 -0.000121( 59) 3 -0.000047( 98) 0 21 H 7 -0.000048( 20) 6 -0.000292( 60) 1 0.000176( 99) 0 22 H 9 0.000018( 21) 8 0.000037( 61) 7 0.000266( 100) 0 23 H 9 -0.000088( 22) 8 0.000408( 62) 7 0.000397( 101) 0 24 H 9 -0.000022( 23) 8 -0.000029( 63) 7 0.000459( 102) 0 25 H 10 0.000019( 24) 8 0.000048( 64) 7 -0.000148( 103) 0 26 H 10 0.000026( 25) 8 -0.000031( 65) 7 -0.000270( 104) 0 27 H 10 0.000313( 26) 8 -0.000152( 66) 7 0.000004( 105) 0 28 H 11 0.000019( 27) 8 -0.000025( 67) 7 -0.000072( 106) 0 29 H 11 -0.000076( 28) 8 0.000033( 68) 7 -0.000096( 107) 0 30 H 11 -0.000003( 29) 8 -0.000048( 69) 7 -0.000073( 108) 0 31 H 13 -0.000010( 30) 12 0.000051( 70) 7 -0.000017( 109) 0 32 H 13 -0.000002( 31) 12 0.000127( 71) 7 -0.000290( 110) 0 33 H 13 0.000135( 32) 12 -0.000007( 72) 7 0.000147( 111) 0 34 H 14 0.000026( 33) 12 0.000192( 73) 7 -0.000114( 112) 0 35 H 14 -0.000035( 34) 12 0.000049( 74) 7 -0.000018( 113) 0 36 H 14 0.000169( 35) 12 -0.000491( 75) 7 0.000015( 114) 0 37 H 15 0.000073( 36) 12 -0.000033( 76) 7 -0.000201( 115) 0 38 H 15 0.000022( 37) 12 -0.000286( 77) 7 -0.000112( 116) 0 39 H 15 0.000010( 38) 12 0.000069( 78) 7 -0.000188( 117) 0 40 H 16 0.000088( 39) 3 -0.000050( 79) 2 -0.000308( 118) 0 41 H 16 -0.000097( 40) 3 0.000088( 80) 2 0.000098( 119) 0 42 H 16 0.000031( 41) 3 -0.000086( 81) 2 0.000327( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.010884130 RMS 0.001163882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 30 out of a maximum of 130 on scan point 19 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 21 22 23 24 26 27 29 30 Maximum step size ( 0.100) exceeded in linear search. -- Step size scaled by 0.500 Quartic linear search produced a step of 1.00000. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57707 0.00042 -0.00017 0.00000 -0.00017 2.57689 r2 2.53927 -0.00007 0.00024 0.00000 0.00024 2.53951 r3 2.53391 -0.00034 -0.00024 0.00000 -0.00024 2.53367 r4 2.58090 -0.00046 0.00016 0.00000 0.00016 2.58106 r5 2.65636 0.00045 0.00024 0.00000 0.00024 2.65660 r6 2.90575 -0.00015 0.00001 0.00000 0.00001 2.90576 r7 3.70462 -0.00010 0.00003 0.00000 0.00003 3.70464 r8 3.59150 0.00011 -0.00005 0.00000 -0.00005 3.59145 r9 3.55280 0.00002 -0.00029 0.00000 -0.00029 3.55251 r10 3.55691 -0.00004 0.00018 0.00000 0.00018 3.55708 r11 3.68916 -0.00085 -0.00075 0.00000 -0.00075 3.68841 r12 3.55406 0.00016 0.00011 0.00000 0.00011 3.55417 r13 3.57907 0.00008 0.00001 0.00000 0.00001 3.57908 r14 3.56525 -0.00011 -0.00004 0.00000 -0.00004 3.56521 r15 2.82633 -0.00001 0.00002 0.00000 0.00002 2.82636 r16 2.00715 0.00052 0.00009 0.00000 0.00009 2.00724 r17 2.02118 -0.00001 0.00008 0.00000 0.00008 2.02126 r18 2.01949 0.00004 -0.00006 0.00000 -0.00006 2.01943 r19 2.00757 -0.00024 0.00018 0.00000 0.00018 2.00775 r20 2.07479 -0.00005 -0.00021 0.00000 -0.00021 2.07458 r21 2.05553 0.00002 -0.00001 0.00000 -0.00001 2.05553 r22 2.05390 -0.00009 0.00005 0.00000 0.00005 2.05395 r23 2.05677 -0.00002 -0.00001 0.00000 -0.00001 2.05676 r24 2.05732 0.00002 0.00008 0.00000 0.00008 2.05741 r25 2.05476 0.00003 -0.00005 0.00000 -0.00005 2.05471 r26 2.04280 0.00031 0.00002 0.00000 0.00002 2.04282 r27 2.05638 0.00002 0.00001 0.00000 0.00001 2.05639 r28 2.05356 -0.00008 0.00005 0.00000 0.00005 2.05361 r29 2.05582 0.00000 -0.00007 0.00000 -0.00007 2.05575 r30 2.05827 -0.00001 0.00002 0.00000 0.00002 2.05829 r31 2.04833 0.00000 0.00003 0.00000 0.00003 2.04837 r32 2.05096 0.00013 0.00001 0.00000 0.00001 2.05097 r33 2.05769 0.00003 0.00010 0.00000 0.00010 2.05778 r34 2.05846 -0.00003 0.00002 0.00000 0.00002 2.05848 r35 2.04916 0.00017 -0.00009 0.00000 -0.00009 2.04908 r36 2.05108 0.00007 0.00001 0.00000 0.00001 2.05109 r37 2.05411 0.00002 0.00012 0.00000 0.00012 2.05423 r38 2.05752 0.00001 -0.00003 0.00000 -0.00003 2.05749 r39 2.03621 0.00009 -0.00006 0.00000 -0.00006 2.03615 r40 2.03958 -0.00010 -0.00010 0.00000 -0.00010 2.03948 r41 2.03937 0.00003 0.00016 0.00000 0.00016 2.03954 a1 2.12175 0.00133 0.00005 0.00000 0.00005 2.12180 a2 2.07957 0.00037 0.00009 0.00000 0.00009 2.07966 a3 2.12003 -0.00041 -0.00009 0.00000 -0.00009 2.11994 a4 2.11877 0.00223 -0.00020 0.00000 -0.00020 2.11857 a5 2.15338 -0.00333 0.00046 0.00000 0.00046 2.15384 a6 1.96568 0.00275 -0.00252 0.00000 -0.00252 1.96316 a7 1.95393 0.00032 -0.00169 0.00000 -0.00169 1.95225 a8 1.96400 -0.00133 0.00219 0.00000 0.00219 1.96619 a9 1.89945 0.00049 -0.00061 0.00000 -0.00061 1.89883 a10 1.98734 0.00053 -0.00013 0.00000 -0.00013 1.98721 a11 1.99730 -0.00205 0.00062 0.00000 0.00062 1.99792 a12 1.89889 -0.00082 -0.00025 0.00000 -0.00025 1.89864 a13 1.93576 -0.00067 -0.00062 0.00000 -0.00062 1.93514 a14 2.08780 0.00030 -0.00113 0.00000 -0.00113 2.08667 a15 2.04641 0.00025 0.00006 0.00000 0.00006 2.04647 a16 2.12377 -0.00003 0.00018 0.00000 0.00018 2.12395 a17 2.04187 -0.00004 0.00016 0.00000 0.00016 2.04203 a18 2.05187 -0.00012 0.00008 0.00000 0.00008 2.05195 a19 1.83259 -0.00029 0.00036 0.00000 0.00036 1.83295 a20 1.87956 0.00004 0.00062 0.00000 0.00062 1.88018 a21 1.98970 0.00041 -0.00022 0.00000 -0.00022 1.98949 a22 1.97849 -0.00003 -0.00019 0.00000 -0.00019 1.97830 a23 1.87151 0.00005 -0.00059 0.00000 -0.00059 1.87091 a24 1.96755 -0.00003 0.00023 0.00000 0.00023 1.96778 a25 1.99782 -0.00015 0.00010 0.00000 0.00010 1.99792 a26 1.91742 -0.00003 -0.00013 0.00000 -0.00013 1.91729 a27 1.95686 0.00003 -0.00057 0.00000 -0.00057 1.95629 a28 1.96499 -0.00005 0.00078 0.00000 0.00078 1.96577 a29 1.86543 0.00005 0.00012 0.00000 0.00012 1.86555 a30 1.97999 0.00013 -0.00021 0.00000 -0.00021 1.97978 a31 1.98749 -0.00001 0.00009 0.00000 0.00009 1.98759 a32 1.90157 0.00019 0.00106 0.00000 0.00106 1.90263 a33 1.90622 0.00005 -0.00219 0.00000 -0.00219 1.90403 a34 2.04813 -0.00049 0.00075 0.00000 0.00075 2.04888 a35 2.01359 -0.00003 0.00051 0.00000 0.00051 2.01411 a36 1.94301 -0.00029 -0.00046 0.00000 -0.00046 1.94255 a37 1.89450 0.00007 -0.00008 0.00000 -0.00008 1.89442 a38 1.89868 -0.00005 -0.00009 0.00000 -0.00009 1.89859 a39 1.90226 0.00009 -0.00011 0.00000 -0.00011 1.90215 a40 1.90249 -0.00009 0.00017 0.00000 0.00017 1.90266 d1 0.01110 0.00113 0.00025 0.00000 0.00025 0.01135 d2 -0.01231 0.00047 -0.00028 0.00000 -0.00028 -0.01258 d3 0.01373 0.00031 0.00037 0.00000 0.00037 0.01410 d4 3.19466 -0.00005 0.00143 0.00000 0.00143 3.19609 d6 5.19266 -0.00106 -0.01174 0.00000 -0.01174 5.18093 d7 3.15617 -0.00147 -0.01326 0.00000 -0.01326 3.14292 d8 1.01614 -0.00057 -0.01202 0.00000 -0.01202 1.00412 d10 3.22914 0.00010 -0.00148 0.00000 -0.00148 3.22766 d11 1.21426 -0.00076 -0.00060 0.00000 -0.00060 1.21366 d12 5.34580 0.00065 -0.00070 0.00000 -0.00070 5.34510 d13 3.15437 -0.00073 -0.00407 0.00000 -0.00407 3.15030 d14 3.14810 0.00011 -0.00057 0.00000 -0.00057 3.14753 d15 3.14940 0.00003 0.00048 0.00000 0.00048 3.14988 d16 3.12202 0.00010 -0.00039 0.00000 -0.00039 3.12163 d17 3.11126 -0.00005 -0.00040 0.00000 -0.00040 3.11086 d18 8.01399 0.00018 0.00084 0.00000 0.00084 8.01483 d19 3.63060 0.00027 0.00506 0.00000 0.00506 3.63566 d20 1.58231 0.00040 0.00471 0.00000 0.00471 1.58702 d21 5.68241 0.00046 0.00548 0.00000 0.00548 5.68788 d22 2.93126 -0.00015 0.00849 0.00000 0.00849 2.93975 d23 0.88196 -0.00027 0.00867 0.00000 0.00867 0.89063 d24 4.99947 0.00000 0.00821 0.00000 0.00821 5.00768 d25 3.24918 -0.00007 0.00143 0.00000 0.00143 3.25061 d26 1.17245 -0.00010 0.00202 0.00000 0.00202 1.17448 d27 5.33435 -0.00007 0.00188 0.00000 0.00188 5.33624 d28 3.47138 -0.00002 0.01214 0.00000 0.01214 3.48352 d29 1.41975 -0.00029 0.01196 0.00000 0.01196 1.43171 d30 5.52983 0.00015 0.01217 0.00000 0.01217 5.54201 d31 3.22519 -0.00011 0.03141 0.00000 0.03141 3.25660 d32 1.19702 -0.00002 0.03216 0.00000 0.03216 1.22918 d33 5.35389 0.00001 0.03419 0.00000 0.03419 5.38808 d34 1.06595 -0.00020 0.00500 0.00000 0.00500 1.07095 d35 -1.07219 -0.00011 0.00495 0.00000 0.00495 -1.06725 d36 3.16385 -0.00019 0.00524 0.00000 0.00524 3.16909 d37 -3.11340 -0.00031 -0.04396 0.00000 -0.04396 -3.15736 d38 1.08108 0.00010 -0.04240 0.00000 -0.04240 1.03868 d39 -1.02882 0.00033 -0.04283 0.00000 -0.04283 -1.07166 d5 9.98315 0.00022 0.00185 0.00000 0.00185 9.98500 d9 6.02139 0.01088 0.00000 0.00000 0.00000 6.02139 Item Value Threshold Converged? Maximum Force 0.003327 0.002500 NO RMS Force 0.000609 0.001667 YES Maximum Displacement 0.043959 0.010000 NO RMS Displacement 0.009167 0.006667 NO Predicted change in Energy=-1.481473D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.363633( 1) 3 3 N 2 1.343852( 2) 1 121.570( 42) 4 4 C 3 1.340763( 3) 2 119.156( 43) 1 0.650( 82) 0 5 5 C 4 1.365838( 4) 3 121.464( 44) 2 -0.721( 83) 0 6 6 C 1 1.405810( 5) 2 121.385( 45) 3 0.808( 84) 0 7 7 C 6 1.537664( 6) 1 123.406( 46) 2 183.122( 85) 0 8 8 Si 7 1.960412( 7) 6 112.481( 47) 1 572.099( 86) 0 9 9 C 8 1.900513( 8) 7 111.856( 48) 6 296.845( 87) 0 10 10 C 8 1.879909( 9) 7 112.654( 49) 6 180.076( 88) 0 11 11 C 8 1.882328( 10) 7 108.795( 50) 6 57.532( 89) 0 12 12 Si 7 1.951821( 11) 6 113.859( 51) 1 345.000( 90) 0 13 13 C 12 1.880785( 12) 7 114.472( 52) 6 184.931( 91) 0 14 14 C 12 1.893966( 13) 7 108.784( 53) 6 69.537( 92) 0 15 15 C 12 1.886626( 14) 7 110.875( 54) 6 306.251( 93) 0 16 16 C 3 1.495644( 15) 2 119.557( 55) 1 180.499( 94) 0 17 17 H 1 1.062184( 16) 2 117.254( 56) 3 180.340( 95) 0 18 18 H 2 1.069605( 17) 1 121.693( 57) 6 180.475( 96) 0 19 19 H 4 1.068638( 18) 3 117.000( 58) 2 178.856( 97) 0 20 20 H 5 1.062455( 19) 4 117.568( 59) 3 178.239( 98) 0 21 21 H 7 1.097818( 20) 6 105.020( 60) 1 459.216( 99) 0 22 22 H 9 1.087737( 21) 8 107.726( 61) 7 208.308(100) 0 23 23 H 9 1.086906( 22) 8 113.989( 62) 7 90.929(101) 0 24 24 H 9 1.088388( 23) 8 113.348( 63) 7 325.892(102) 0 25 25 H 10 1.088733( 24) 8 107.195( 64) 7 168.435(103) 0 26 26 H 10 1.087306( 25) 8 112.745( 65) 7 51.029(104) 0 27 27 H 10 1.081012( 26) 8 114.472( 66) 7 286.919(105) 0 28 28 H 11 1.088196( 27) 8 109.853( 67) 7 186.246(106) 0 29 29 H 11 1.086721( 28) 8 112.087( 68) 7 67.293(107) 0 30 30 H 11 1.087856( 29) 8 112.630( 69) 7 305.744(108) 0 31 31 H 13 1.089201( 30) 12 106.888( 70) 7 199.591(109) 0 32 32 H 13 1.083948( 31) 12 113.433( 71) 7 82.031(110) 0 33 33 H 13 1.085328( 32) 12 113.880( 72) 7 317.534(111) 0 34 34 H 14 1.088932( 33) 12 109.013( 73) 7 186.590(112) 0 35 35 H 14 1.089303( 34) 12 109.093( 74) 7 70.427(113) 0 36 36 H 14 1.084325( 35) 12 117.392( 75) 7 308.714(114) 0 37 37 H 15 1.085388( 36) 12 115.400( 76) 7 61.361(115) 0 38 38 H 15 1.087049( 37) 12 111.300( 77) 7 -61.149(116) 0 39 39 H 15 1.088776( 38) 12 108.542( 78) 7 181.576(117) 0 40 40 H 16 1.077482( 39) 3 108.781( 79) 2 -180.903(118) 0 41 41 H 16 1.079248( 40) 3 108.985( 80) 2 59.512(119) 0 42 42 H 16 1.079276( 41) 3 109.014( 81) 2 -61.402(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.363633 3 7 0 1.144960 0.000000 2.067200 4 6 0 2.314460 0.013290 1.411656 5 6 0 2.366743 0.012140 0.046820 6 6 0 1.200002 -0.016918 -0.732128 7 6 0 1.256200 0.052215 -2.267209 8 14 0 2.774866 -0.942351 -3.007281 9 6 0 4.438352 -0.213536 -2.447289 10 6 0 2.849557 -0.859173 -4.883863 11 6 0 2.661818 -2.733269 -2.438955 12 14 0 -0.456052 -0.297392 -3.136447 13 6 0 -0.377678 -0.361527 -5.014503 14 6 0 -1.624575 1.151544 -2.786810 15 6 0 -1.182831 -1.938242 -2.554416 16 6 0 1.092451 -0.011326 3.561879 17 1 0 -0.944249 0.005605 -0.486413 18 1 0 -0.910081 0.005286 1.925575 19 1 0 3.203040 0.031836 2.005010 20 1 0 3.325835 0.052087 -0.408545 21 1 0 1.480566 1.102069 -2.496709 22 1 0 5.171851 -0.429701 -3.220869 23 1 0 4.827881 -0.653028 -1.532697 24 1 0 4.418644 0.868690 -2.333331 25 1 0 3.818990 -1.252574 -5.185149 26 1 0 2.789260 0.158365 -5.262301 27 1 0 2.098142 -1.450132 -5.388570 28 1 0 3.553268 -3.275829 -2.747363 29 1 0 1.808506 -3.246866 -2.873743 30 1 0 2.585775 -2.825293 -1.357669 31 1 0 -1.392355 -0.206847 -5.379006 32 1 0 -0.047081 -1.319276 -5.399686 33 1 0 0.239638 0.414739 -5.455261 34 1 0 -2.614894 0.908835 -3.169085 35 1 0 -1.282063 2.026500 -3.337917 36 1 0 -1.744871 1.457276 -1.753457 37 1 0 -1.397614 -2.001683 -1.492384 38 1 0 -0.527702 -2.769908 -2.801023 39 1 0 -2.119978 -2.108359 -3.081908 40 1 0 2.099689 -0.025654 3.944282 41 1 0 0.566675 -0.895608 3.888042 42 1 0 0.587901 0.879777 3.902766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363633 0.000000 3 N 2.363102 1.343852 0.000000 4 C 2.711028 2.314996 1.340763 0.000000 5 C 2.367237 2.708434 2.361109 1.365838 0.000000 6 C 1.405810 2.415058 2.799920 2.416348 1.403170 7 C 2.592489 3.842366 4.336150 3.828247 2.567029 8 Si 4.199005 5.262395 5.412483 4.544472 3.225701 9 C 5.072849 5.853862 5.592195 4.410649 3.250089 10 C 5.719290 6.920214 7.208406 6.378173 5.030301 11 C 4.528193 5.386623 5.484254 4.742515 3.715295 12 Si 3.183351 4.532896 5.452488 5.334557 4.265813 13 C 5.041685 6.399529 7.252561 6.977365 5.769615 14 C 3.425144 4.603421 5.705944 5.868453 5.025765 15 C 3.417735 4.528463 5.525823 5.636421 4.813511 16 C 3.725663 2.454763 1.495644 2.473332 3.738986 17 H 1.062184 2.077092 3.299358 3.771195 3.353661 18 H 2.129816 1.069605 2.059922 3.265248 3.777214 19 H 3.778961 3.266778 2.059265 1.068638 2.129388 20 H 3.351238 3.768887 3.299734 2.082671 1.062455 21 H 3.104865 4.278887 4.707064 4.141996 2.905648 22 H 6.107919 6.924619 6.660643 5.460880 4.329162 23 H 5.107254 5.667770 5.191302 3.928166 2.999088 24 H 5.071832 5.826370 5.553045 4.379981 3.257161 25 H 6.560442 7.683761 7.830450 6.883594 5.575125 26 H 5.957924 7.190831 7.513347 6.692397 5.327913 27 H 5.961692 7.217848 7.655060 6.959272 5.635055 28 H 5.559206 6.344845 6.301668 5.445217 4.475046 29 H 4.698003 5.636328 5.949399 5.408257 4.411625 30 H 4.063469 4.698298 4.667757 3.974963 3.173577 31 H 5.560139 6.888006 7.869354 7.739640 6.604419 32 H 5.558716 6.890951 7.675666 7.331234 6.104396 33 H 5.476250 6.835698 7.588086 7.184748 5.912661 34 H 4.207939 5.311232 6.510082 6.788499 5.996900 35 H 4.109997 5.277780 6.261983 6.288596 5.369159 36 H 2.871035 3.858041 5.007215 5.346139 4.715377 37 H 2.861341 3.757246 4.810619 5.125725 4.538173 38 H 3.974492 5.029435 5.845492 5.794026 4.922175 39 H 4.293908 5.357455 6.451226 6.660162 5.866525 40 H 4.468413 3.327026 2.106088 2.542015 3.906784 41 H 4.029901 2.737859 2.109974 3.164385 4.338114 42 H 4.043664 2.750787 2.110361 3.152369 4.334212 6 7 8 9 10 6 C 0.000000 7 C 1.537664 0.000000 8 Si 2.917695 1.960412 0.000000 9 C 3.669789 3.198304 1.900513 0.000000 10 C 4.546134 3.196294 1.879909 2.979599 0.000000 11 C 3.525440 3.124768 1.882328 3.083050 3.086270 12 Si 2.932905 1.951821 3.297194 4.943396 3.781020 13 C 4.576742 3.223099 3.782173 5.459546 3.267991 14 C 3.683105 3.126879 4.877303 6.223970 5.334648 15 C 3.562319 3.161214 4.106123 5.880798 4.780258 16 C 4.295357 5.831734 6.844793 6.880847 8.668151 17 H 2.158401 2.831145 4.591863 5.732840 5.871829 18 H 3.393572 4.719578 6.229761 6.911987 7.826278 19 H 3.392117 4.694940 5.124006 4.627005 6.955245 20 H 2.151425 2.781730 2.836529 2.337676 4.591917 21 H 2.108221 1.097818 2.472964 3.237554 3.379217 22 H 4.705295 4.058822 2.460481 1.087737 2.888433 23 H 3.769225 3.713998 2.544205 1.086906 3.896996 24 H 3.702406 3.266812 2.536945 1.088388 3.457277 25 H 5.311812 4.096919 2.435066 2.993173 1.088733 26 H 4.804054 3.366321 2.509362 3.283611 1.087306 27 H 4.954111 3.564942 2.527120 3.956879 1.081012 28 H 4.496614 4.072216 2.473577 3.201727 3.301525 29 H 3.922927 3.399538 2.502492 4.037207 3.290205 30 H 3.193531 3.297740 2.510467 3.382394 4.045894 31 H 5.324460 4.094538 4.850956 6.526267 4.320244 32 H 5.003745 3.659501 3.718745 5.482556 2.977966 33 H 4.839072 3.365784 3.776464 5.203059 2.959902 34 H 4.620521 4.066023 5.701104 7.178370 5.993875 35 H 4.138399 3.389247 5.038062 6.207587 5.271370 36 H 3.447991 3.353291 5.268615 6.442458 6.022802 37 H 3.356322 3.444064 4.563626 6.178011 5.553911 38 H 3.852823 3.381070 3.780140 5.596594 4.403977 39 H 4.573605 4.090280 5.032359 6.856004 5.431738 40 H 4.762176 6.268984 7.044177 6.808585 8.899057 41 H 4.745436 6.265853 7.240425 7.455972 9.064171 42 H 4.760354 6.260996 7.473400 7.506298 9.238176 11 12 13 14 15 11 C 0.000000 12 Si 4.017600 0.000000 13 C 4.636501 1.880785 0.000000 14 C 5.795338 1.893966 2.967617 0.000000 15 C 3.927687 1.886626 3.030896 3.129844 0.000000 16 C 6.773618 6.880935 8.708516 7.002882 6.804335 17 H 4.931284 2.711609 4.578142 2.658542 2.848174 18 H 6.269551 5.091348 6.970129 4.902141 4.891013 19 H 5.261896 6.319171 7.889857 6.893559 6.626118 20 H 3.510226 4.676136 5.924688 5.601028 5.375335 21 H 4.013540 2.473508 3.454631 3.119056 4.042339 22 H 3.495436 5.630091 5.832585 6.991434 6.565198 23 H 3.136962 5.533393 6.269433 6.816412 6.230918 24 H 4.008953 5.076161 5.630882 6.066808 6.269312 25 H 3.327625 4.835860 4.293613 6.415935 5.692900 26 H 4.043399 3.906280 3.218881 5.157170 5.244608 27 H 3.265640 3.595104 2.730324 5.234166 4.362965 28 H 1.088196 5.009703 5.393090 6.812727 4.925139 29 H 1.086721 3.727819 4.205643 5.580288 3.280634 30 H 1.087856 4.336710 5.312687 5.965294 4.052339 31 H 5.609191 2.431858 1.089201 2.935750 3.319629 32 H 4.254814 2.516696 1.083948 3.926902 3.125478 33 H 4.987486 2.523493 1.085328 3.337485 3.996855 34 H 6.453038 2.473186 3.166153 1.088932 3.245685 35 H 6.246417 2.474541 3.054754 1.089303 4.042635 36 H 6.119598 2.579258 3.976390 1.084325 3.533690 37 H 4.232045 2.548350 4.016927 3.416122 1.085388 38 H 3.210214 2.496193 3.274492 4.071991 1.087049 39 H 4.865128 2.459924 3.133999 3.310510 1.088776 40 H 6.956499 7.532754 9.301075 7.782259 7.527683 41 H 6.913574 7.123712 8.968408 7.317517 6.756709 42 H 7.587664 7.212911 9.054881 7.051194 7.264428 16 17 18 19 20 16 C 0.000000 17 H 4.531788 0.000000 18 H 2.586098 2.412230 0.000000 19 H 2.623030 4.838169 4.113973 0.000000 20 H 4.555908 4.271047 4.836662 2.416762 0.000000 21 H 6.172258 3.335154 5.145360 4.937387 2.977903 22 H 7.926047 6.713674 7.979035 5.603486 3.398390 23 H 6.349798 5.903050 6.731808 3.952787 2.004257 24 H 6.825797 5.737303 6.875978 4.582491 2.359211 25 H 9.245822 6.808053 8.631844 7.329905 4.976071 26 H 8.987442 6.063953 8.085427 7.280181 4.884480 27 H 9.120972 5.950332 8.041416 7.621159 5.344580 28 H 7.517921 6.008940 7.247313 5.800721 4.073919 29 H 7.238694 4.884216 6.403176 6.041262 4.388914 30 H 5.860920 4.608052 5.568921 4.455538 3.118948 31 H 9.281806 4.917662 7.323558 8.700478 6.858122 32 H 9.127920 5.167250 7.493910 8.198678 6.178081 33 H 9.067395 5.124298 7.481060 8.036418 5.926674 34 H 7.739314 3.286884 5.447784 7.835097 6.606577 35 H 7.576163 3.511298 5.650490 7.255460 5.806225 36 H 6.201612 2.086563 4.042330 6.374933 5.430967 37 H 5.975578 2.290573 3.993502 6.126417 5.263425 38 H 7.121881 3.637911 5.494419 6.698220 5.342036 39 H 7.671842 3.547926 5.568324 7.667574 6.439819 40 H 1.077482 5.375649 3.624204 2.231919 4.522896 41 H 1.079248 4.714969 2.616045 3.369922 5.193433 42 H 1.079276 4.730386 2.630203 3.340573 5.173853 21 22 23 24 25 21 H 0.000000 22 H 4.061565 0.000000 23 H 3.900539 1.737272 0.000000 24 H 2.951857 1.743807 1.767517 0.000000 25 H 4.270864 2.523044 3.836368 3.604472 0.000000 26 H 3.201836 3.192178 4.327155 3.426123 1.748441 27 H 3.906148 3.897165 4.791097 4.482873 1.744055 28 H 4.850248 3.308241 3.158977 4.254096 3.179146 29 H 4.377548 4.401022 4.200359 4.903332 3.655385 30 H 4.235926 3.987250 3.126725 4.237551 4.317855 31 H 4.274877 6.913467 7.326971 6.648356 5.318764 32 H 4.077241 5.725019 6.258015 5.842297 3.872594 33 H 3.281060 5.480174 6.130139 5.236087 3.957860 34 H 4.154783 7.901124 7.778952 7.083132 7.080330 35 H 3.032215 6.906492 6.911592 5.903201 6.339191 36 H 3.328970 7.318129 6.906749 6.218650 7.076464 37 H 4.350387 6.972564 6.370030 6.540268 6.435110 38 H 4.372408 6.175576 5.896787 6.158285 5.184602 39 H 4.859344 7.483847 7.265727 7.223349 6.358249 40 H 6.568214 7.806460 6.150930 6.751728 9.370584 41 H 6.752107 8.483002 6.899357 7.527011 9.645090 42 H 6.465257 8.571668 7.061953 7.318717 9.878110 26 27 28 29 30 26 H 0.000000 27 H 1.755236 0.000000 28 H 4.324616 3.525129 0.000000 29 H 4.273486 3.104271 1.749573 0.000000 30 H 4.918310 4.286843 1.752220 1.755093 0.000000 31 H 4.199156 3.705323 6.387752 5.075783 6.233212 32 H 3.201115 2.149239 4.881130 3.679565 5.053507 33 H 2.569734 2.633672 5.650942 4.746887 5.726468 34 H 5.843770 5.718702 7.465620 6.076475 6.653714 35 H 4.875331 5.264782 7.200269 6.129883 6.513175 36 H 5.878562 6.036208 7.173591 6.000873 6.103404 37 H 6.033904 5.263533 5.263996 3.706459 4.069874 38 H 5.063093 3.915644 4.112560 2.385508 3.432212 39 H 5.830332 4.852472 5.801777 4.095426 5.062717 40 H 9.234205 9.440936 7.579884 7.546288 6.015392 41 H 9.475205 9.418514 7.655964 7.265830 5.942889 42 H 9.453299 9.697331 8.383715 8.027461 6.737300 31 32 33 34 35 31 H 0.000000 32 H 1.745763 0.000000 33 H 1.748024 1.758439 0.000000 34 H 2.760996 4.066169 3.690405 0.000000 35 H 3.027548 4.119501 3.065370 1.747603 0.000000 36 H 4.004769 4.887404 4.327645 1.749780 1.746058 37 H 4.281039 4.190063 4.921797 3.572704 4.432336 38 H 3.736697 3.014694 4.216132 4.245585 4.884960 39 H 3.069502 3.208060 4.191255 3.058759 4.226665 40 H 9.957455 9.674287 9.591932 8.584903 8.287220 41 H 9.496861 9.317622 9.440406 7.948675 8.010682 42 H 9.552668 9.579909 9.376045 7.763364 7.565662 36 37 38 39 40 36 H 0.000000 37 H 3.486136 0.000000 38 H 4.521944 1.749128 0.000000 39 H 3.823512 1.749221 1.746964 0.000000 40 H 7.031640 6.759672 7.741657 8.456394 0.000000 41 H 6.534969 5.833594 7.032371 7.567633 1.763552 42 H 6.145583 6.430609 7.713984 8.065187 1.762677 41 42 41 H 0.000000 42 H 1.775572 0.000000 Interatomic angles: C1-C2-N3=121.5703 C2-N3-C4=119.156 N3-C4-C5=121.4636 C2-C1-C6=121.3851 C1-C6-C7=123.406 C6-C7-Si8=112.481 C7-Si8-C9=111.8556 C7-Si8-C10=112.6544 C9-Si8-C10=104.0275 C7-Si8-C11=108.795 C9-Si8-C11=109.1756 C10-Si8-C11=110.2353 C6-C7-Si12=113.8588 Si8-C7-Si12=114.8718 C7-Si12-C13=114.4723 C7-Si12-C14=108.7839 C13-Si12-C14=103.6585 C7-Si12-C15=110.8753 C13-Si12-C15=107.1246 C14-Si12-C15=111.7613 C2-N3-C16=119.5574 C4-N3-C16=121.2864 C2-C1-H17=117.254 C6-C1-H17=121.3592 C1-C2-H18=121.6934 N3-C2-H18=116.7355 N3-C4-H19=116.9999 C5-C4-H19=121.5352 C4-C5-H20=117.5683 C6-C7-H21=105.0205 Si8-C7-H21=104.3544 Si12-C7-H21=104.9207 Si8-C9-H22=107.7264 Si8-C9-H23=113.9892 H22-C9-H23=106.0459 Si8-C9-H24=113.348 H22-C9-H24=106.5157 H23-C9-H24=108.69 Si8-C10-H25=107.1954 Si8-C10-H26=112.7455 H25-C10-H26=106.9307 Si8-C10-H27=114.4722 H25-C10-H27=106.9898 H26-C10-H27=108.0923 Si8-C11-H28=109.8528 Si8-C11-H29=112.0873 H28-C11-H29=107.1108 Si8-C11-H30=112.6305 H28-C11-H30=107.2647 H29-C11-H30=107.6263 Si12-C13-H31=106.8881 Si12-C13-H32=113.433 H31-C13-H32=106.899 Si12-C13-H33=113.8804 H31-C13-H33=107.0011 H32-C13-H33=108.3113 Si12-C14-H34=109.0127 Si12-C14-H35=109.0927 H34-C14-H35=106.7011 Si12-C14-H36=117.3922 H34-C14-H36=107.2477 H35-C14-H36=106.891 Si12-C15-H37=115.3998 Si12-C15-H38=111.2999 H37-C15-H38=107.2486 Si12-C15-H39=108.5423 H37-C15-H39=107.1333 H38-C15-H39=106.8153 N3-C16-H40=108.7813 N3-C16-H41=108.9853 H40-C16-H41=109.7098 N3-C16-H42=109.0143 H40-C16-H42=109.627 H41-C16-H42=110.6891 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.621723 -1.194788 -0.043080 2 6 0 -2.975287 -1.182107 0.121845 3 7 0 -3.686807 -0.047349 0.012279 4 6 0 -3.051139 1.096689 -0.278836 5 6 0 -1.696843 1.135710 -0.451671 6 6 0 -0.906740 -0.016266 -0.319100 7 6 0 0.608012 0.013071 -0.581927 8 14 0 1.445281 1.671867 0.043047 9 6 0 0.782311 3.192226 -0.884817 10 6 0 3.297104 1.713862 -0.277964 11 6 0 1.098717 1.870479 1.882505 12 14 0 1.532712 -1.622737 -0.054038 13 6 0 3.403745 -1.552062 -0.231781 14 6 0 1.024106 -3.017452 -1.230131 15 6 0 1.161471 -2.054286 1.744657 16 6 0 -5.168478 -0.083264 0.213058 17 1 0 -1.128736 -2.130704 0.053145 18 1 0 -3.523267 -2.074551 0.339368 19 1 0 -3.652556 1.974635 -0.376282 20 1 0 -1.260678 2.069744 -0.708872 21 1 0 0.706463 0.053391 -1.674577 22 1 0 1.567859 3.944583 -0.891675 23 1 0 -0.076928 3.659342 -0.410607 24 1 0 0.538734 2.989728 -1.926091 25 1 0 3.632538 2.733252 -0.094477 26 1 0 3.550563 1.477796 -1.308627 27 1 0 3.878075 1.069293 0.366698 28 1 0 1.460129 2.838339 2.224264 29 1 0 1.602114 1.112991 2.477288 30 1 0 0.037401 1.821262 2.116209 31 1 0 3.758530 -2.581607 -0.254632 32 1 0 3.897943 -1.066923 0.602097 33 1 0 3.740419 -1.079953 -1.149224 34 1 0 1.444239 -3.955546 -0.870630 35 1 0 1.461553 -2.833946 -2.210716 36 1 0 -0.037154 -3.178398 -1.383703 37 1 0 0.117409 -2.245258 1.971666 38 1 0 1.499163 -1.269526 2.416811 39 1 0 1.716373 -2.953687 2.006561 40 1 0 -5.557894 0.915238 0.102075 41 1 0 -5.379410 -0.447857 1.206715 42 1 0 -5.608661 -0.728883 -0.531423 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5542693 0.3072291 0.2276870 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1419.5358545343 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65571035 A.U. after 10 cycles Convg = 0.4254D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000123863 -0.005105246 -0.000515602 2 6 0.000119854 0.000123861 0.000083421 3 7 -0.000597871 -0.000693332 -0.000042593 4 6 0.000111883 0.000108939 -0.000090382 5 6 -0.000003445 0.000152783 0.000374862 6 6 0.000421903 0.009184789 0.000371068 7 6 0.000529847 -0.006887772 -0.000813224 8 14 -0.000250066 -0.000576396 0.000453040 9 6 -0.000006593 0.000109298 -0.000283450 10 6 -0.000096973 0.000030695 0.000070464 11 6 0.000102217 -0.000021499 -0.000000292 12 14 -0.000465963 0.003029103 0.000271639 13 6 0.000258970 -0.000136525 -0.000029251 14 6 -0.000103883 0.000146486 -0.000117298 15 6 -0.000093444 0.000129568 0.000150982 16 6 0.000280999 0.000449282 0.000022067 17 1 -0.000418264 0.000081197 -0.000363527 18 1 0.000022416 -0.000010237 -0.000058521 19 1 0.000036680 -0.000057084 0.000071966 20 1 -0.000179003 -0.000014905 0.000161151 21 1 0.000127822 -0.000031701 0.000143366 22 1 0.000002436 0.000123508 -0.000064057 23 1 0.000222181 0.000017339 -0.000186732 24 1 -0.000090737 -0.000048878 0.000240568 25 1 0.000042085 0.000064972 -0.000026452 26 1 -0.000145975 0.000002741 0.000002937 27 1 -0.000266898 -0.000219596 -0.000084873 28 1 0.000005473 -0.000003923 -0.000045231 29 1 0.000037072 0.000036433 0.000088578 30 1 0.000050732 0.000008885 -0.000013157 31 1 0.000014586 -0.000025783 -0.000015857 32 1 0.000165353 0.000091230 -0.000066649 33 1 0.000125454 0.000061707 -0.000043668 34 1 -0.000042474 0.000129485 -0.000039131 35 1 -0.000041331 -0.000004499 0.000063504 36 1 0.000143142 -0.000178299 0.000286065 37 1 0.000106504 -0.000003518 0.000085849 38 1 0.000040180 0.000054276 -0.000105525 39 1 -0.000069210 0.000004166 0.000078573 40 1 0.000126055 -0.000138964 0.000029222 41 1 0.000077335 0.000092021 -0.000003657 42 1 -0.000175185 -0.000074606 -0.000040193 ------------------------------------------------------------------- Cartesian Forces: Max 0.009184789 RMS 0.001169205 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000507( 1) 3 N 2 -0.000022( 2) 1 0.001572( 42) 4 C 3 -0.000281( 3) 2 0.000903( 43) 1 0.000738( 82) 0 5 C 4 -0.000543( 4) 3 -0.000275( 44) 2 0.000311( 83) 0 6 C 1 0.000362( 5) 2 0.002374( 45) 3 -0.000081( 84) 0 7 C 6 -0.000174( 6) 1 -0.003369( 46) 2 -0.000273( 85) 0 8 Si 7 -0.000121( 7) 6 0.002681( 47) 1 0.000092( 86) 0 9 C 8 0.000102( 8) 7 0.000187( 48) 6 -0.001054( 87) 0 10 C 8 0.000014( 9) 7 -0.001338( 49) 6 -0.001543( 88) 0 11 C 8 -0.000022( 10) 7 0.000551( 50) 6 -0.000614( 89) 0 12 Si 7 -0.000855( 11) 6 0.000650( 51) 1 0.011034( 90) 0 13 C 12 0.000179( 12) 7 -0.002155( 52) 6 0.000106( 91) 0 14 C 12 0.000134( 13) 7 -0.000977( 53) 6 -0.001028( 92) 0 15 C 12 -0.000090( 14) 7 -0.000583( 54) 6 0.000536( 93) 0 16 C 3 -0.000006( 15) 2 0.000807( 55) 1 -0.000703( 94) 0 17 H 1 0.000539( 16) 2 0.000264( 56) 3 0.000140( 95) 0 18 H 2 -0.000050( 17) 1 -0.000077( 57) 6 0.000017( 96) 0 19 H 4 0.000069( 18) 3 -0.000080( 58) 2 0.000105( 97) 0 20 H 5 -0.000231( 19) 4 -0.000138( 59) 3 0.000014( 98) 0 21 H 7 -0.000034( 20) 6 -0.000281( 60) 1 0.000271( 99) 0 22 H 9 0.000023( 21) 8 0.000051( 61) 7 0.000264( 100) 0 23 H 9 -0.000085( 22) 8 0.000406( 62) 7 0.000368( 101) 0 24 H 9 -0.000022( 23) 8 -0.000042( 63) 7 0.000491( 102) 0 25 H 10 0.000021( 24) 8 0.000053( 64) 7 -0.000147( 103) 0 26 H 10 0.000010( 25) 8 -0.000027( 65) 7 -0.000275( 104) 0 27 H 10 0.000345( 26) 8 -0.000176( 66) 7 -0.000012( 105) 0 28 H 11 0.000019( 27) 8 -0.000037( 67) 7 -0.000072( 106) 0 29 H 11 -0.000082( 28) 8 0.000046( 68) 7 -0.000110( 107) 0 30 H 11 -0.000017( 29) 8 -0.000020( 69) 7 -0.000094( 108) 0 31 H 13 -0.000012( 30) 12 0.000045( 70) 7 -0.000045( 109) 0 32 H 13 -0.000006( 31) 12 0.000163( 71) 7 -0.000345( 110) 0 33 H 13 0.000133( 32) 12 -0.000016( 72) 7 0.000113( 111) 0 34 H 14 0.000024( 33) 12 0.000240( 73) 7 -0.000150( 112) 0 35 H 14 -0.000049( 34) 12 0.000108( 74) 7 -0.000048( 113) 0 36 H 14 0.000206( 35) 12 -0.000616( 75) 7 -0.000061( 114) 0 37 H 15 0.000063( 36) 12 -0.000088( 76) 7 -0.000211( 115) 0 38 H 15 0.000007( 37) 12 -0.000215( 77) 7 -0.000131( 116) 0 39 H 15 0.000021( 38) 12 0.000088( 78) 7 -0.000182( 117) 0 40 H 16 0.000130( 39) 3 -0.000035( 79) 2 -0.000265( 118) 0 41 H 16 -0.000114( 40) 3 0.000065( 80) 2 0.000039( 119) 0 42 H 16 0.000008( 41) 3 -0.000078( 81) 2 0.000368( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.011034214 RMS 0.001187285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 31 out of a maximum of 130 on scan point 19 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 23 24 27 30 31 Maximum step size ( 0.100) exceeded in linear search. -- Step size scaled by 0.819 Quartic linear search produced a step of 1.00000. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57689 0.00051 -0.00017 0.00000 -0.00017 2.57672 r2 2.53951 -0.00002 0.00024 0.00000 0.00024 2.53976 r3 2.53367 -0.00028 -0.00024 0.00000 -0.00024 2.53343 r4 2.58106 -0.00054 0.00016 0.00000 0.00016 2.58122 r5 2.65660 0.00036 0.00024 0.00000 0.00024 2.65683 r6 2.90576 -0.00017 0.00001 0.00000 0.00001 2.90578 r7 3.70464 -0.00012 0.00003 0.00000 0.00003 3.70467 r8 3.59145 0.00010 -0.00005 0.00000 -0.00005 3.59140 r9 3.55251 0.00001 -0.00029 0.00000 -0.00029 3.55223 r10 3.55708 -0.00002 0.00018 0.00000 0.00018 3.55726 r11 3.68841 -0.00086 -0.00075 0.00000 -0.00075 3.68766 r12 3.55417 0.00018 0.00011 0.00000 0.00011 3.55428 r13 3.57908 0.00013 0.00001 0.00000 0.00001 3.57908 r14 3.56521 -0.00009 -0.00004 0.00000 -0.00004 3.56516 r15 2.82636 -0.00001 0.00002 0.00000 0.00002 2.82638 r16 2.00724 0.00054 0.00009 0.00000 0.00009 2.00733 r17 2.02126 -0.00005 0.00008 0.00000 0.00008 2.02134 r18 2.01943 0.00007 -0.00006 0.00000 -0.00006 2.01938 r19 2.00775 -0.00023 0.00018 0.00000 0.00018 2.00793 r20 2.07458 -0.00003 -0.00021 0.00000 -0.00021 2.07436 r21 2.05553 0.00002 -0.00001 0.00000 -0.00001 2.05552 r22 2.05395 -0.00008 0.00005 0.00000 0.00005 2.05400 r23 2.05676 -0.00002 -0.00001 0.00000 -0.00001 2.05675 r24 2.05741 0.00002 0.00008 0.00000 0.00008 2.05749 r25 2.05471 0.00001 -0.00005 0.00000 -0.00005 2.05466 r26 2.04282 0.00035 0.00002 0.00000 0.00002 2.04283 r27 2.05639 0.00002 0.00001 0.00000 0.00001 2.05641 r28 2.05361 -0.00008 0.00005 0.00000 0.00005 2.05366 r29 2.05575 -0.00002 -0.00007 0.00000 -0.00007 2.05568 r30 2.05829 -0.00001 0.00002 0.00000 0.00002 2.05831 r31 2.04837 -0.00001 0.00003 0.00000 0.00003 2.04840 r32 2.05097 0.00013 0.00001 0.00000 0.00001 2.05099 r33 2.05778 0.00002 0.00010 0.00000 0.00010 2.05788 r34 2.05848 -0.00005 0.00002 0.00000 0.00002 2.05851 r35 2.04908 0.00021 -0.00009 0.00000 -0.00009 2.04899 r36 2.05109 0.00006 0.00001 0.00000 0.00001 2.05110 r37 2.05423 0.00001 0.00012 0.00000 0.00012 2.05434 r38 2.05749 0.00002 -0.00003 0.00000 -0.00003 2.05745 r39 2.03615 0.00013 -0.00006 0.00000 -0.00006 2.03608 r40 2.03948 -0.00011 -0.00010 0.00000 -0.00010 2.03939 r41 2.03954 0.00001 0.00016 0.00000 0.00016 2.03970 a1 2.12180 0.00157 0.00005 0.00000 0.00005 2.12185 a2 2.07966 0.00090 0.00009 0.00000 0.00009 2.07976 a3 2.11994 -0.00028 -0.00009 0.00000 -0.00009 2.11985 a4 2.11857 0.00237 -0.00020 0.00000 -0.00020 2.11837 a5 2.15384 -0.00337 0.00046 0.00000 0.00046 2.15430 a6 1.96316 0.00268 -0.00252 0.00000 -0.00252 1.96065 a7 1.95225 0.00019 -0.00169 0.00000 -0.00169 1.95056 a8 1.96619 -0.00134 0.00219 0.00000 0.00219 1.96838 a9 1.89883 0.00055 -0.00061 0.00000 -0.00061 1.89822 a10 1.98721 0.00065 -0.00013 0.00000 -0.00013 1.98708 a11 1.99792 -0.00216 0.00062 0.00000 0.00062 1.99854 a12 1.89864 -0.00098 -0.00025 0.00000 -0.00025 1.89838 a13 1.93514 -0.00058 -0.00062 0.00000 -0.00062 1.93452 a14 2.08667 0.00081 -0.00113 0.00000 -0.00113 2.08553 a15 2.04647 0.00026 0.00006 0.00000 0.00006 2.04653 a16 2.12395 -0.00008 0.00018 0.00000 0.00018 2.12413 a17 2.04203 -0.00008 0.00016 0.00000 0.00016 2.04219 a18 2.05195 -0.00014 0.00008 0.00000 0.00008 2.05203 a19 1.83295 -0.00028 0.00036 0.00000 0.00036 1.83331 a20 1.88018 0.00005 0.00062 0.00000 0.00062 1.88080 a21 1.98949 0.00041 -0.00022 0.00000 -0.00022 1.98927 a22 1.97830 -0.00004 -0.00019 0.00000 -0.00019 1.97810 a23 1.87091 0.00005 -0.00059 0.00000 -0.00059 1.87032 a24 1.96778 -0.00003 0.00023 0.00000 0.00023 1.96801 a25 1.99792 -0.00018 0.00010 0.00000 0.00010 1.99802 a26 1.91729 -0.00004 -0.00013 0.00000 -0.00013 1.91717 a27 1.95629 0.00005 -0.00057 0.00000 -0.00057 1.95573 a28 1.96577 -0.00002 0.00078 0.00000 0.00078 1.96655 a29 1.86555 0.00004 0.00012 0.00000 0.00012 1.86566 a30 1.97978 0.00016 -0.00021 0.00000 -0.00021 1.97957 a31 1.98759 -0.00002 0.00009 0.00000 0.00009 1.98768 a32 1.90263 0.00024 0.00106 0.00000 0.00106 1.90369 a33 1.90403 0.00011 -0.00219 0.00000 -0.00219 1.90184 a34 2.04888 -0.00062 0.00075 0.00000 0.00075 2.04963 a35 2.01411 -0.00009 0.00051 0.00000 0.00051 2.01462 a36 1.94255 -0.00022 -0.00046 0.00000 -0.00046 1.94209 a37 1.89442 0.00009 -0.00008 0.00000 -0.00008 1.89434 a38 1.89859 -0.00003 -0.00009 0.00000 -0.00009 1.89850 a39 1.90215 0.00006 -0.00011 0.00000 -0.00011 1.90204 a40 1.90266 -0.00008 0.00017 0.00000 0.00017 1.90282 d1 0.01135 0.00074 0.00025 0.00000 0.00025 0.01161 d2 -0.01258 0.00031 -0.00028 0.00000 -0.00028 -0.01286 d3 0.01410 -0.00008 0.00037 0.00000 0.00037 0.01447 d4 3.19609 -0.00027 0.00143 0.00000 0.00143 3.19752 d6 5.18093 -0.00105 -0.01174 0.00000 -0.01174 5.16919 d7 3.14292 -0.00154 -0.01326 0.00000 -0.01326 3.12966 d8 1.00412 -0.00061 -0.01202 0.00000 -0.01202 0.99210 d10 3.22766 0.00011 -0.00148 0.00000 -0.00148 3.22618 d11 1.21366 -0.00103 -0.00060 0.00000 -0.00060 1.21305 d12 5.34510 0.00054 -0.00070 0.00000 -0.00070 5.34440 d13 3.15030 -0.00070 -0.00407 0.00000 -0.00407 3.14623 d14 3.14753 0.00014 -0.00057 0.00000 -0.00057 3.14696 d15 3.14988 0.00002 0.00048 0.00000 0.00048 3.15036 d16 3.12163 0.00010 -0.00039 0.00000 -0.00039 3.12125 d17 3.11086 0.00001 -0.00040 0.00000 -0.00040 3.11047 d18 8.01483 0.00027 0.00084 0.00000 0.00084 8.01567 d19 3.63566 0.00026 0.00506 0.00000 0.00506 3.64072 d20 1.58702 0.00037 0.00471 0.00000 0.00471 1.59173 d21 5.68788 0.00049 0.00548 0.00000 0.00548 5.69336 d22 2.93975 -0.00015 0.00849 0.00000 0.00849 2.94823 d23 0.89063 -0.00027 0.00867 0.00000 0.00867 0.89930 d24 5.00768 -0.00001 0.00821 0.00000 0.00821 5.01589 d25 3.25061 -0.00007 0.00143 0.00000 0.00143 3.25205 d26 1.17448 -0.00011 0.00202 0.00000 0.00202 1.17650 d27 5.33624 -0.00009 0.00188 0.00000 0.00188 5.33812 d28 3.48352 -0.00004 0.01214 0.00000 0.01214 3.49565 d29 1.43171 -0.00035 0.01196 0.00000 0.01196 1.44367 d30 5.54201 0.00011 0.01217 0.00000 0.01217 5.55418 d31 3.25660 -0.00015 0.03141 0.00000 0.03141 3.28801 d32 1.22918 -0.00005 0.03216 0.00000 0.03216 1.26134 d33 5.38808 -0.00006 0.03419 0.00000 0.03419 5.42227 d34 1.07095 -0.00021 0.00500 0.00000 0.00500 1.07595 d35 -1.06725 -0.00013 0.00495 0.00000 0.00495 -1.06230 d36 3.16909 -0.00018 0.00524 0.00000 0.00524 3.17433 d37 -3.15736 -0.00026 -0.04396 0.00000 -0.04396 -3.20132 d38 1.03868 0.00004 -0.04240 0.00000 -0.04240 0.99628 d39 -1.07166 0.00037 -0.04283 0.00000 -0.04283 -1.11449 d5 9.98500 0.00009 0.00185 0.00000 0.00185 9.98685 d9 6.02139 0.01103 0.00000 0.00000 0.00000 6.02139 Item Value Threshold Converged? Maximum Force 0.003369 0.002500 NO RMS Force 0.000631 0.001667 YES Maximum Displacement 0.043959 0.010000 NO RMS Displacement 0.009167 0.006667 NO Predicted change in Energy=-6.937290D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.363541( 1) 3 3 N 2 1.343981( 2) 1 121.573( 42) 4 4 C 3 1.340635( 3) 2 119.161( 43) 1 0.665( 82) 0 5 5 C 4 1.365924( 4) 3 121.458( 44) 2 -0.737( 83) 0 6 6 C 1 1.405935( 5) 2 121.374( 45) 3 0.829( 84) 0 7 7 C 6 1.537672( 6) 1 123.432( 46) 2 183.204( 85) 0 8 8 Si 7 1.960426( 7) 6 112.337( 47) 1 572.205( 86) 0 9 9 C 8 1.900485( 8) 7 111.759( 48) 6 296.173( 87) 0 10 10 C 8 1.879757( 9) 7 112.780( 49) 6 179.316( 88) 0 11 11 C 8 1.882422( 10) 7 108.760( 50) 6 56.843( 89) 0 12 12 Si 7 1.951424( 11) 6 113.851( 51) 1 345.000( 90) 0 13 13 C 12 1.880842( 12) 7 114.508( 52) 6 184.847( 91) 0 14 14 C 12 1.893969( 13) 7 108.769( 53) 6 69.503( 92) 0 15 15 C 12 1.886603( 14) 7 110.840( 54) 6 306.211( 93) 0 16 16 C 3 1.495657( 15) 2 119.492( 55) 1 180.266( 94) 0 17 17 H 1 1.062231( 16) 2 117.257( 56) 3 180.307( 95) 0 18 18 H 2 1.069648( 17) 1 121.703( 57) 6 180.502( 96) 0 19 19 H 4 1.068607( 18) 3 117.009( 58) 2 178.834( 97) 0 20 20 H 5 1.062548( 19) 4 117.573( 59) 3 178.217( 98) 0 21 21 H 7 1.097705( 20) 6 105.041( 60) 1 459.264( 99) 0 22 22 H 9 1.087733( 21) 8 107.762( 61) 7 208.598(100) 0 23 23 H 9 1.086932( 22) 8 113.977( 62) 7 91.199(101) 0 24 24 H 9 1.088383( 23) 8 113.337( 63) 7 326.205(102) 0 25 25 H 10 1.088777( 24) 8 107.161( 64) 7 168.921(103) 0 26 26 H 10 1.087278( 25) 8 112.759( 65) 7 51.526(104) 0 27 27 H 10 1.081020( 26) 8 114.478( 66) 7 287.389(105) 0 28 28 H 11 1.088204( 27) 8 109.846( 67) 7 186.329(106) 0 29 29 H 11 1.086748( 28) 8 112.055( 68) 7 67.409(107) 0 30 30 H 11 1.087819( 29) 8 112.675( 69) 7 305.852(108) 0 31 31 H 13 1.089211( 30) 12 106.895( 70) 7 200.286(109) 0 32 32 H 13 1.083965( 31) 12 113.421( 71) 7 82.716(110) 0 33 33 H 13 1.085335( 32) 12 113.886( 72) 7 318.231(111) 0 34 34 H 14 1.088983( 33) 12 109.073( 73) 7 188.389(112) 0 35 35 H 14 1.089316( 34) 12 108.967( 74) 7 72.269(113) 0 36 36 H 14 1.084280( 35) 12 117.435( 75) 7 310.673(114) 0 37 37 H 15 1.085393( 36) 12 115.429( 76) 7 61.647(115) 0 38 38 H 15 1.087110( 37) 12 111.274( 77) 7 -60.865(116) 0 39 39 H 15 1.088758( 38) 12 108.538( 78) 7 181.876(117) 0 40 40 H 16 1.077448( 39) 3 108.776( 79) 2 -183.422(118) 0 41 41 H 16 1.079197( 40) 3 108.979( 80) 2 57.083(119) 0 42 42 H 16 1.079363( 41) 3 109.024( 81) 2 -63.856(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.363541 3 7 0 1.145033 0.000000 2.067235 4 6 0 2.314514 0.013586 1.411925 5 6 0 2.366877 0.012414 0.047005 6 6 0 1.200249 -0.017366 -0.731954 7 6 0 1.257558 0.053544 -2.266920 8 14 0 2.775072 -0.945903 -3.002803 9 6 0 4.437878 -0.207578 -2.453444 10 6 0 2.845351 -0.884507 -4.880243 11 6 0 2.665538 -2.731350 -2.416547 12 14 0 -0.454266 -0.293033 -3.137323 13 6 0 -0.376533 -0.352784 -5.015608 14 6 0 -1.621345 1.156535 -2.785477 15 6 0 -1.181701 -1.934468 -2.557841 16 6 0 1.090730 -0.006035 3.561894 17 1 0 -0.944266 0.005064 -0.486488 18 1 0 -0.910020 0.005186 1.925666 19 1 0 3.203069 0.032490 2.005249 20 1 0 3.326016 0.052980 -0.408425 21 1 0 1.484113 1.103043 -2.495347 22 1 0 5.169442 -0.424149 -3.228734 23 1 0 4.832754 -0.640951 -1.538194 24 1 0 4.413878 0.875050 -2.344281 25 1 0 3.811510 -1.287945 -5.178923 26 1 0 2.791093 0.128957 -5.270269 27 1 0 2.088853 -1.476252 -5.376380 28 1 0 3.557170 -3.275640 -2.721388 29 1 0 1.812230 -3.250027 -2.845336 30 1 0 2.591251 -2.813602 -1.334388 31 1 0 -1.389113 -0.184281 -5.379845 32 1 0 -0.057818 -1.313563 -5.403299 33 1 0 0.250581 0.416835 -5.454204 34 1 0 -2.619655 0.903650 -3.139469 35 1 0 -1.294956 2.021690 -3.361312 36 1 0 -1.717162 1.482175 -1.755700 37 1 0 -1.401346 -1.998226 -1.496818 38 1 0 -0.524162 -2.765203 -2.801416 39 1 0 -2.116126 -2.105958 -3.089664 40 1 0 2.095903 -0.065999 3.945204 41 1 0 0.525847 -0.865397 3.889111 42 1 0 0.626404 0.907520 3.900778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363541 0.000000 3 N 2.363168 1.343981 0.000000 4 C 2.711216 2.315060 1.340635 0.000000 5 C 2.367376 2.708418 2.361014 1.365924 0.000000 6 C 1.405935 2.414953 2.799787 2.416353 1.403099 7 C 2.592922 3.842469 4.335947 3.827878 2.566424 8 Si 4.196735 5.259346 5.408979 4.541207 3.222782 9 C 5.075159 5.857238 5.596648 4.415730 3.254180 10 C 5.717967 6.918325 7.207003 6.378066 5.031021 11 C 4.517197 5.371632 5.465941 4.723885 3.699530 12 Si 3.183555 4.533211 5.452619 5.334399 4.265218 13 C 5.042079 6.399983 7.253019 6.977760 5.769724 14 C 3.424210 4.602248 5.704318 5.866473 5.023732 15 C 3.417768 4.529440 5.526951 5.637152 4.813313 16 C 3.725160 2.454075 1.495657 2.473944 3.739430 17 H 1.062231 2.077083 3.299500 3.771431 3.353854 18 H 2.129871 1.069648 2.059930 3.265213 3.777230 19 H 3.779118 3.266879 2.059226 1.068607 2.129399 20 H 3.351417 3.768959 3.299755 2.082873 1.062548 21 H 3.105809 4.279055 4.706255 4.140442 2.903843 22 H 6.109645 6.927628 6.665063 5.466072 4.333062 23 H 5.111983 5.673306 5.197040 3.933593 3.003380 24 H 5.073823 5.830607 5.559904 4.388454 3.263833 25 H 6.558022 7.680511 7.827881 6.882896 5.575681 26 H 5.965112 7.198212 7.520978 6.700160 5.335442 27 H 5.953830 7.208964 7.647060 6.953533 5.630855 28 H 5.548804 6.330081 6.283243 5.426553 4.460056 29 H 4.684313 5.617962 5.928000 5.387738 4.395087 30 H 4.051115 4.680787 4.645315 3.951178 3.153562 31 H 5.559346 6.887442 7.868600 7.738484 6.602791 32 H 5.560974 6.893396 7.679920 7.337340 6.110906 33 H 5.475845 6.835071 7.585898 7.180958 5.908094 34 H 4.187534 5.287370 6.488392 6.771516 5.984432 35 H 4.130685 5.299847 6.285690 6.312253 5.390996 36 H 2.868444 3.856832 5.000384 5.333387 4.699928 37 H 2.863065 3.760098 4.814502 5.129892 4.541538 38 H 3.971023 5.026725 5.842630 5.790682 4.918004 39 H 4.296402 5.361351 6.454753 6.662383 5.867155 40 H 4.467863 3.325981 2.106009 2.543939 3.908392 41 H 4.018782 2.721016 2.109866 3.179370 4.349910 42 H 4.053646 2.766504 2.110556 3.137392 4.322271 6 7 8 9 10 6 C 0.000000 7 C 1.537672 0.000000 8 Si 2.915306 1.960426 0.000000 9 C 3.671779 3.196469 1.900485 0.000000 10 C 4.546053 3.198513 1.879757 2.980558 0.000000 11 C 3.514347 3.124169 1.882422 3.084149 3.084309 12 Si 2.932441 1.951424 3.297417 4.940452 3.778238 13 C 4.576946 3.223451 3.786262 5.455669 3.268270 14 C 3.681901 3.126271 4.878111 6.219746 5.339033 15 C 3.561296 3.160191 4.102597 5.879857 4.765828 16 C 4.295259 5.831505 6.842193 6.886822 8.667184 17 H 2.158633 2.832016 4.590169 5.734249 5.870061 18 H 3.393624 4.720011 6.226900 6.915337 7.823986 19 H 3.392058 4.694347 5.120647 4.632746 6.955490 20 H 2.151396 2.780742 2.834097 2.342271 4.594244 21 H 2.108424 1.097705 2.474322 3.231752 3.389846 22 H 4.706791 4.056614 2.460952 1.087733 2.888046 23 H 3.772794 3.714215 2.544039 1.086932 3.895944 24 H 3.704514 3.262394 2.536772 1.088383 3.462286 25 H 5.311176 4.099028 2.434480 2.997960 1.088777 26 H 4.811289 3.373058 2.509378 3.280192 1.087278 27 H 4.948602 3.563716 2.527060 3.958662 1.081020 28 H 4.486566 4.071637 2.473570 3.203193 3.299221 29 H 3.910371 3.399383 2.502168 4.037834 3.286924 30 H 3.180684 3.296798 2.511115 3.384328 4.044633 31 H 5.323114 4.092887 4.854980 6.520597 4.320950 32 H 5.008425 3.665524 3.731329 5.489638 2.980951 33 H 4.836326 3.362255 3.773523 5.189211 2.959013 34 H 4.608261 4.064087 5.704613 7.177342 6.007836 35 H 4.159004 3.403912 5.049778 6.217656 5.281598 36 H 3.436272 3.339355 5.256519 6.420797 6.015021 37 H 3.358142 3.445661 4.562657 6.182078 5.542776 38 H 3.847970 3.377209 3.772977 5.593244 4.383167 39 H 4.573768 4.089266 5.027632 6.852999 5.414275 40 H 4.762391 6.269577 7.036356 6.815247 8.894950 41 H 4.746389 6.267102 7.250102 7.480957 9.070944 42 H 4.758878 6.258445 7.464007 7.493125 9.232628 11 12 13 14 15 11 C 0.000000 12 Si 4.024685 0.000000 13 C 4.654771 1.880842 0.000000 14 C 5.799063 1.893969 2.966663 0.000000 15 C 3.931442 1.886603 3.031606 3.130399 0.000000 16 C 6.756413 6.881053 8.708997 6.999717 6.806905 17 H 4.923797 2.712173 4.578570 2.658885 2.847571 18 H 6.255242 5.092200 6.970942 4.901679 4.892638 19 H 5.242140 6.318869 7.890147 6.891263 6.626985 20 H 3.495895 4.675162 5.924495 5.598624 5.374891 21 H 4.013048 2.473554 3.454439 3.119440 4.041898 22 H 3.500337 5.625979 5.827165 6.986404 6.562636 23 H 3.136574 5.534513 6.269937 6.814842 6.235907 24 H 4.008496 5.068743 5.620641 6.057872 6.264943 25 H 3.320752 4.832683 4.294287 6.420279 5.676286 26 H 4.042381 3.906390 3.214153 5.167177 5.234317 27 H 3.266259 3.588989 2.733215 5.235448 4.341734 28 H 1.088204 5.016031 5.411151 6.816547 4.927717 29 H 1.086748 3.737121 4.230222 5.586664 3.282830 30 H 1.087819 4.344999 5.330548 5.967714 4.062620 31 H 5.631065 2.432010 1.089211 2.929584 3.327143 32 H 4.283395 2.516605 1.083965 3.924155 3.121741 33 H 4.997044 2.523620 1.085335 3.342659 3.996120 34 H 6.455162 2.474059 3.182786 1.088983 3.234334 35 H 6.258553 2.472826 3.036169 1.089316 4.038511 36 H 6.115437 2.579758 3.973835 1.084280 3.550154 37 H 4.233547 2.548705 4.017412 3.414902 1.085393 38 H 3.213014 2.495866 3.277835 4.072357 1.087110 39 H 4.869139 2.459827 3.131942 3.313789 1.088758 40 H 6.921015 7.531075 9.300072 7.785537 7.518209 41 H 6.915300 7.117513 8.964992 7.297175 6.754393 42 H 7.570208 7.221083 9.060695 7.058356 7.284223 16 17 18 19 20 16 C 0.000000 17 H 4.531085 0.000000 18 H 2.584641 2.412397 0.000000 19 H 2.624234 4.838378 4.113949 0.000000 20 H 4.556689 4.271264 4.836761 2.416890 0.000000 21 H 6.170492 3.337378 5.146116 4.935207 2.974976 22 H 7.932423 6.714280 7.981981 5.609788 3.402942 23 H 6.357417 5.907400 6.737601 3.957952 2.007032 24 H 6.833924 5.737419 6.879898 4.592862 2.367865 25 H 9.243799 6.805014 8.627874 7.329808 4.979100 26 H 8.995363 6.070651 8.092900 7.287811 4.891773 27 H 9.113206 5.941814 8.031673 7.616182 5.343192 28 H 7.500218 6.001727 7.232891 5.780157 4.059919 29 H 7.217800 4.874223 6.385101 6.019761 4.374921 30 H 5.840169 4.600401 5.552694 4.430321 3.100739 31 H 9.280953 4.917182 7.323654 8.699123 6.855928 32 H 9.132550 5.167165 7.495270 8.205597 6.185995 33 H 9.065026 5.125955 7.481907 8.031709 5.920353 34 H 7.713803 3.263846 5.420856 7.818642 6.597973 35 H 7.598285 3.529075 5.671560 7.279363 5.826554 36 H 6.194823 2.095262 4.047892 6.360425 5.412152 37 H 5.980789 2.289729 3.996055 6.130981 5.266877 38 H 7.121278 3.634523 5.492654 6.695026 5.337830 39 H 7.677033 3.550520 5.573613 7.669742 6.439485 40 H 1.077448 5.374716 3.622040 2.235831 4.525640 41 H 1.079197 4.697319 2.583553 3.394503 5.210871 42 H 1.079363 4.746529 2.660052 3.316310 5.156294 21 22 23 24 25 21 H 0.000000 22 H 4.056086 0.000000 23 H 3.895004 1.737322 0.000000 24 H 2.942504 1.743862 1.767340 0.000000 25 H 4.281961 2.528509 3.836202 3.616157 0.000000 26 H 3.218265 3.182819 4.323137 3.428045 1.748487 27 H 3.913928 3.899915 4.791492 4.486423 1.744132 28 H 4.849900 3.314789 3.157317 4.254926 3.170978 29 H 4.379426 4.404935 4.199936 4.902641 3.645890 30 H 4.232457 3.993132 3.128304 4.236509 4.312437 31 H 4.270007 6.906480 7.326558 6.634119 5.320237 32 H 4.083347 5.730972 6.269700 5.843260 3.875913 33 H 3.278310 5.463989 6.119670 5.216764 3.957559 34 H 4.158793 7.901966 7.777421 7.078399 7.093825 35 H 3.052380 6.912897 6.925477 5.911000 6.350857 36 H 3.307412 7.295836 6.888859 6.189077 7.068114 37 H 4.352103 6.975135 6.380275 6.541463 6.421547 38 H 4.369231 6.170921 5.899553 6.151801 5.160706 39 H 4.859282 7.478458 7.269129 7.216853 6.338061 40 H 6.574317 7.812829 6.155370 6.768766 9.364088 41 H 6.749395 8.510076 6.932205 7.549908 9.654189 42 H 6.456339 8.558182 7.047947 7.303888 9.869445 26 27 28 29 30 26 H 0.000000 27 H 1.755305 0.000000 28 H 4.321452 3.527426 0.000000 29 H 4.272704 3.103060 1.749524 0.000000 30 H 4.918307 4.287027 1.752212 1.755079 0.000000 31 H 4.193357 3.710182 6.410118 5.105990 6.254786 32 H 3.196069 2.152995 4.910247 3.713508 5.081704 33 H 2.563378 2.639902 5.660052 4.763488 5.734749 34 H 5.866571 5.730424 7.469567 6.081213 6.650551 35 H 4.891048 5.267472 7.212096 6.140996 6.526183 36 H 5.874330 6.028878 7.168538 6.003137 6.098658 37 H 6.028298 5.244516 5.264812 3.703050 4.078241 38 H 5.046019 3.888403 4.113906 2.386569 3.443880 39 H 5.816415 4.827779 5.804315 4.098850 5.073574 40 H 9.243713 9.427661 7.541919 7.505327 5.972335 41 H 9.487587 9.416234 7.661389 7.259064 5.945279 42 H 9.455165 9.689520 8.363092 8.012580 6.716721 31 32 33 34 35 31 H 0.000000 32 H 1.745902 0.000000 33 H 1.747989 1.758403 0.000000 34 H 2.777970 4.074797 3.719307 0.000000 35 H 2.991596 4.101723 3.056868 1.747585 0.000000 36 H 4.002389 4.886159 4.322718 1.750429 1.745658 37 H 4.285842 4.187412 4.921614 3.550136 4.432536 38 H 3.749346 3.015713 4.214603 4.238615 4.880773 39 H 3.076739 3.196471 4.190088 3.051846 4.217296 40 H 9.955695 9.674163 9.590996 8.565588 8.321150 41 H 9.489180 9.321502 9.434905 7.900927 8.013690 42 H 9.559514 9.589954 9.375378 7.752548 7.594139 36 37 38 39 40 36 H 0.000000 37 H 3.504276 0.000000 38 H 4.533982 1.749195 0.000000 39 H 3.848809 1.749193 1.747009 0.000000 40 H 7.031118 6.751285 7.724463 8.449378 0.000000 41 H 6.511995 5.831433 7.033843 7.564544 1.762741 42 H 6.149657 6.456716 7.728655 8.091280 1.763275 41 42 41 H 0.000000 42 H 1.775805 0.000000 Interatomic angles: C1-C2-N3=121.5733 C2-N3-C4=119.1612 N3-C4-C5=121.4584 C2-C1-C6=121.3736 C1-C6-C7=123.4321 C6-C7-Si8=112.3367 C7-Si8-C9=111.759 C7-Si8-C10=112.7801 C9-Si8-C10=104.0817 C7-Si8-C11=108.7598 C9-Si8-C11=109.2302 C10-Si8-C11=110.1335 C6-C7-Si12=113.8514 Si8-C7-Si12=114.9015 C7-Si12-C13=114.5077 C7-Si12-C14=108.7693 C13-Si12-C14=103.6093 C7-Si12-C15=110.8399 C13-Si12-C15=107.1596 C14-Si12-C15=111.7922 C2-N3-C16=119.4923 C4-N3-C16=121.3452 C2-C1-H17=117.2573 C6-C1-H17=121.3669 C1-C2-H18=121.7035 N3-C2-H18=116.7225 N3-C4-H19=117.009 C5-C4-H19=121.5312 C4-C5-H20=117.5729 C6-C7-H21=105.0411 Si8-C7-H21=104.4509 Si12-C7-H21=104.9534 Si8-C9-H22=107.7621 Si8-C9-H23=113.9769 H22-C9-H23=106.0488 Si8-C9-H24=113.337 H22-C9-H24=106.5212 H23-C9-H24=108.6725 Si8-C10-H25=107.1613 Si8-C10-H26=112.7589 H25-C10-H26=106.9336 Si8-C10-H27=114.478 H25-C10-H27=106.9929 H26-C10-H27=108.1 Si8-C11-H28=109.8455 Si8-C11-H29=112.0549 H28-C11-H29=107.1041 Si8-C11-H30=112.6752 H28-C11-H30=107.2661 H29-C11-H30=107.6258 Si12-C13-H31=106.8947 Si12-C13-H32=113.421 H31-C13-H32=106.9094 Si12-C13-H33=113.8858 H31-C13-H33=106.9968 H32-C13-H33=108.3063 Si12-C14-H34=109.0735 Si12-C14-H35=108.9672 H34-C14-H35=106.695 Si12-C14-H36=117.4353 H34-C14-H36=107.305 H35-C14-H36=106.8579 Si12-C15-H37=115.4292 Si12-C15-H38=111.2738 H37-C15-H38=107.2498 Si12-C15-H39=108.5377 H37-C15-H39=107.1317 H38-C15-H39=106.8162 N3-C16-H40=108.7762 N3-C16-H41=108.9789 H40-C16-H41=109.6415 N3-C16-H42=109.0238 H40-C16-H42=109.6782 H41-C16-H42=110.708 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.619787 -1.195819 -0.039239 2 6 0 -2.973212 -1.183171 0.126064 3 7 0 -3.685263 -0.048846 0.013921 4 6 0 -3.050325 1.094609 -0.280472 5 6 0 -1.696010 1.133726 -0.453826 6 6 0 -0.905394 -0.017428 -0.317973 7 6 0 0.608924 0.012541 -0.583258 8 14 0 1.442293 1.672894 0.042837 9 6 0 0.787952 3.188332 -0.899038 10 6 0 3.297541 1.714104 -0.256903 11 6 0 1.077735 1.878616 1.878127 12 14 0 1.535105 -1.621770 -0.054797 13 6 0 3.405763 -1.552317 -0.237499 14 6 0 1.024301 -3.018216 -1.227885 15 6 0 1.167171 -2.049569 1.745448 16 6 0 -5.167458 -0.087425 0.210384 17 1 0 -1.126324 -2.131258 0.059665 18 1 0 -3.521004 -2.075174 0.346068 19 1 0 -3.652071 1.972031 -0.380246 20 1 0 -1.260241 2.067202 -0.714090 21 1 0 0.705974 0.052423 -1.675936 22 1 0 1.575022 3.939074 -0.907475 23 1 0 -0.072749 3.660554 -0.432540 24 1 0 0.548878 2.978843 -1.939969 25 1 0 3.631368 2.732583 -0.065347 26 1 0 3.562682 1.482120 -1.285522 27 1 0 3.870572 1.066526 0.391851 28 1 0 1.435604 2.847945 2.219476 29 1 0 1.576223 1.123698 2.480313 30 1 0 0.014438 1.829682 2.102532 31 1 0 3.758915 -2.582118 -0.271761 32 1 0 3.903059 -1.076164 0.599732 33 1 0 3.740541 -1.071548 -1.151138 34 1 0 1.418105 -3.961135 -0.851446 35 1 0 1.487305 -2.851407 -2.199693 36 1 0 -0.036104 -3.159244 -1.404845 37 1 0 0.124339 -2.245061 1.974279 38 1 0 1.501666 -1.260800 2.414601 39 1 0 1.726879 -2.945262 2.009747 40 1 0 -5.552587 0.916523 0.142135 41 1 0 -5.381562 -0.492444 1.187515 42 1 0 -5.608868 -0.699299 -0.561492 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5543577 0.3073754 0.2277867 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1419.6922360041 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65571677 A.U. after 10 cycles Convg = 0.3627D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000076635 -0.005278919 -0.000637229 2 6 0.000179406 0.000103053 0.000123582 3 7 -0.001007580 -0.000674487 -0.000049073 4 6 0.000192676 0.000105865 -0.000123025 5 6 0.000027772 0.000116954 0.000475702 6 6 0.000354788 0.009677399 0.000386663 7 6 0.000468018 -0.007216645 -0.000840279 8 14 -0.000248313 -0.000552160 0.000450812 9 6 -0.000015009 0.000110502 -0.000299518 10 6 -0.000083180 0.000064530 0.000080189 11 6 0.000098767 -0.000027942 0.000014686 12 14 -0.000480052 0.003121516 0.000331916 13 6 0.000290629 -0.000183519 -0.000043077 14 6 -0.000131044 0.000206561 -0.000167236 15 6 -0.000062432 0.000086023 0.000091317 16 6 0.000519236 0.000425399 0.000032421 17 1 -0.000437273 0.000104857 -0.000386635 18 1 0.000045354 -0.000000361 -0.000106620 19 1 0.000058290 -0.000058494 0.000115270 20 1 -0.000159741 -0.000049186 0.000162286 21 1 0.000177387 -0.000031393 0.000137012 22 1 0.000009380 0.000124343 -0.000064019 23 1 0.000212554 0.000026560 -0.000174143 24 1 -0.000099805 -0.000050392 0.000254995 25 1 0.000042837 0.000063484 -0.000031417 26 1 -0.000148685 -0.000012230 0.000007576 27 1 -0.000295947 -0.000248136 -0.000088605 28 1 0.000007701 0.000000164 -0.000048226 29 1 0.000037600 0.000037004 0.000098963 30 1 0.000062395 -0.000005071 -0.000030300 31 1 0.000014134 -0.000043262 -0.000010717 32 1 0.000197597 0.000106878 -0.000082915 33 1 0.000113899 0.000073395 -0.000040495 34 1 -0.000047623 0.000162934 -0.000045084 35 1 -0.000063124 0.000005738 0.000098623 36 1 0.000161106 -0.000243697 0.000360573 37 1 0.000122013 0.000021277 0.000081501 38 1 0.000004710 0.000042372 -0.000096846 39 1 -0.000078606 -0.000007031 0.000075131 40 1 0.000168218 -0.000123336 0.000057949 41 1 0.000060074 0.000124227 -0.000025043 42 1 -0.000191489 -0.000104776 -0.000046667 ------------------------------------------------------------------- Cartesian Forces: Max 0.009677399 RMS 0.001227596 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000617( 1) 3 N 2 0.000031( 2) 1 0.001857( 42) 4 C 3 -0.000203( 3) 2 0.001549( 43) 1 0.000359( 82) 0 5 C 4 -0.000643( 4) 3 -0.000119( 44) 2 0.000161( 83) 0 6 C 1 0.000253( 5) 2 0.002554( 45) 3 -0.000471( 84) 0 7 C 6 -0.000212( 6) 1 -0.003448( 46) 2 -0.000493( 85) 0 8 Si 7 -0.000150( 7) 6 0.002679( 47) 1 0.000003( 86) 0 9 C 8 0.000094( 8) 7 0.000053( 48) 6 -0.001033( 87) 0 10 C 8 0.000010( 9) 7 -0.001380( 49) 6 -0.001635( 88) 0 11 C 8 -0.000005( 10) 7 0.000621( 50) 6 -0.000645( 89) 0 12 Si 7 -0.000877( 11) 6 0.000765( 51) 1 0.011117( 90) 0 13 C 12 0.000204( 12) 7 -0.002321( 52) 6 0.000152( 91) 0 14 C 12 0.000196( 13) 7 -0.001183( 53) 6 -0.001380( 92) 0 15 C 12 -0.000072( 14) 7 -0.000493( 54) 6 0.000413( 93) 0 16 C 3 -0.000003( 15) 2 0.001434( 55) 1 -0.000669( 94) 0 17 H 1 0.000566( 16) 2 0.000287( 56) 3 0.000183( 95) 0 18 H 2 -0.000095( 17) 1 -0.000135( 57) 6 0.000000( 96) 0 19 H 4 0.000111( 18) 3 -0.000129( 58) 2 0.000109( 97) 0 20 H 5 -0.000216( 19) 4 -0.000155( 59) 3 0.000076( 98) 0 21 H 7 -0.000022( 20) 6 -0.000270( 60) 1 0.000368( 99) 0 22 H 9 0.000027( 21) 8 0.000064( 61) 7 0.000262( 100) 0 23 H 9 -0.000080( 22) 8 0.000401( 62) 7 0.000334( 101) 0 24 H 9 -0.000022( 23) 8 -0.000055( 63) 7 0.000522( 102) 0 25 H 10 0.000023( 24) 8 0.000061( 64) 7 -0.000145( 103) 0 26 H 10 -0.000007( 25) 8 -0.000024( 65) 7 -0.000282( 104) 0 27 H 10 0.000384( 26) 8 -0.000201( 66) 7 -0.000024( 105) 0 28 H 11 0.000020( 27) 8 -0.000049( 67) 7 -0.000073( 106) 0 29 H 11 -0.000086( 28) 8 0.000057( 68) 7 -0.000126( 107) 0 30 H 11 -0.000034( 29) 8 0.000011( 69) 7 -0.000115( 108) 0 31 H 13 -0.000016( 30) 12 0.000037( 70) 7 -0.000079( 109) 0 32 H 13 -0.000007( 31) 12 0.000202( 71) 7 -0.000410( 110) 0 33 H 13 0.000134( 32) 12 -0.000026( 72) 7 0.000080( 111) 0 34 H 14 0.000020( 33) 12 0.000303( 73) 7 -0.000182( 112) 0 35 H 14 -0.000066( 34) 12 0.000181( 74) 7 -0.000077( 113) 0 36 H 14 0.000255( 35) 12 -0.000776( 75) 7 -0.000149( 114) 0 37 H 15 0.000054( 36) 12 -0.000144( 76) 7 -0.000220( 115) 0 38 H 15 -0.000008( 37) 12 -0.000145( 77) 7 -0.000151( 116) 0 39 H 15 0.000032( 38) 12 0.000107( 78) 7 -0.000176( 117) 0 40 H 16 0.000184( 39) 3 -0.000015( 79) 2 -0.000218( 118) 0 41 H 16 -0.000138( 40) 3 0.000037( 80) 2 -0.000034( 119) 0 42 H 16 -0.000021( 41) 3 -0.000070( 81) 2 0.000423( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.011117168 RMS 0.001222955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 32 out of a maximum of 130 on scan point 19 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 27 31 32 Eigenvalues --- 0.00053 0.00237 0.00357 0.00459 0.00687 Eigenvalues --- 0.00889 0.01617 0.02871 0.03653 0.04187 Eigenvalues --- 0.05096 0.07173 0.07731 0.07807 0.07868 Eigenvalues --- 0.08052 0.08246 0.08277 0.08324 0.08557 Eigenvalues --- 0.08902 0.09096 0.09420 0.09509 0.09916 Eigenvalues --- 0.10555 0.11658 0.13068 0.13748 0.15895 Eigenvalues --- 0.17157 0.17756 0.17885 0.18323 0.18750 Eigenvalues --- 0.18847 0.19551 0.19814 0.19975 0.20172 Eigenvalues --- 0.20653 0.21060 0.21808 0.22083 0.22828 Eigenvalues --- 0.23267 0.24467 0.26708 0.28429 0.29453 Eigenvalues --- 0.29997 0.30201 0.30298 0.30721 0.31220 Eigenvalues --- 0.31662 0.31744 0.31924 0.32386 0.32606 Eigenvalues --- 0.33119 0.33257 0.33373 0.33716 0.33922 Eigenvalues --- 0.34108 0.34224 0.34662 0.35114 0.35158 Eigenvalues --- 0.35592 0.36317 0.36407 0.37375 0.37620 Eigenvalues --- 0.38119 0.38356 0.38410 0.38421 0.38460 Eigenvalues --- 0.38490 0.38515 0.38542 0.38605 0.38623 Eigenvalues --- 0.38680 0.38835 0.39103 0.39289 0.39296 Eigenvalues --- 0.39519 0.39881 0.40190 0.40615 0.40801 Eigenvalues --- 0.41156 0.41234 0.41280 0.41316 0.41610 Eigenvalues --- 0.43071 0.43987 0.45933 0.47270 0.49120 Eigenvalues --- 0.51261 0.51785 0.53927 0.55997 0.56878 Eigenvalues --- 0.61606 0.68783 0.73269 0.78421 0.83781 Eigenvalues --- 1.09997 2.15335 3.50275 24.157591000.00000 RFO step: Lambda=-1.56664905D-04. Quartic linear search produced a step of 0.21967. Maximum step size ( 0.100) exceeded in Quadratic search. -- Step size scaled by 0.697 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57672 0.00062 -0.00004 0.00045 0.00041 2.57713 r2 2.53976 0.00003 0.00005 -0.00063 -0.00058 2.53918 r3 2.53343 -0.00020 -0.00005 0.00080 0.00074 2.53418 r4 2.58122 -0.00064 0.00004 -0.00062 -0.00059 2.58063 r5 2.65683 0.00025 0.00005 -0.00036 -0.00030 2.65653 r6 2.90578 -0.00021 0.00000 -0.00092 -0.00091 2.90486 r7 3.70467 -0.00015 0.00001 -0.00019 -0.00018 3.70448 r8 3.59140 0.00009 -0.00001 -0.00031 -0.00032 3.59107 r9 3.55223 0.00001 -0.00006 -0.00008 -0.00014 3.55208 r10 3.55726 -0.00001 0.00004 0.00027 0.00031 3.55758 r11 3.68766 -0.00088 -0.00016 -0.00179 -0.00196 3.68570 r12 3.55428 0.00020 0.00002 0.00025 0.00027 3.55455 r13 3.57908 0.00020 0.00000 0.00147 0.00148 3.58056 r14 3.56516 -0.00007 -0.00001 -0.00053 -0.00054 3.56462 r15 2.82638 0.00000 0.00001 -0.00003 -0.00003 2.82635 r16 2.00733 0.00057 0.00002 0.00052 0.00054 2.00787 r17 2.02134 -0.00009 0.00002 -0.00010 -0.00008 2.02126 r18 2.01938 0.00011 -0.00001 0.00017 0.00016 2.01953 r19 2.00793 -0.00022 0.00004 0.00035 0.00039 2.00832 r20 2.07436 -0.00002 -0.00005 -0.00046 -0.00050 2.07386 r21 2.05552 0.00003 0.00000 -0.00007 -0.00008 2.05544 r22 2.05400 -0.00008 0.00001 0.00029 0.00030 2.05430 r23 2.05675 -0.00002 0.00000 -0.00005 -0.00006 2.05669 r24 2.05749 0.00002 0.00002 0.00009 0.00011 2.05760 r25 2.05466 -0.00001 -0.00001 -0.00017 -0.00019 2.05447 r26 2.04283 0.00038 0.00000 0.00042 0.00042 2.04325 r27 2.05641 0.00002 0.00000 0.00007 0.00008 2.05648 r28 2.05366 -0.00009 0.00001 -0.00009 -0.00008 2.05358 r29 2.05568 -0.00003 -0.00002 -0.00021 -0.00023 2.05545 r30 2.05831 -0.00002 0.00000 -0.00008 -0.00007 2.05824 r31 2.04840 -0.00001 0.00001 -0.00016 -0.00015 2.04825 r32 2.05099 0.00013 0.00000 0.00026 0.00027 2.05125 r33 2.05788 0.00002 0.00002 0.00004 0.00006 2.05794 r34 2.05851 -0.00007 0.00001 -0.00032 -0.00032 2.05819 r35 2.04899 0.00026 -0.00002 0.00038 0.00036 2.04935 r36 2.05110 0.00005 0.00000 0.00020 0.00020 2.05130 r37 2.05434 -0.00001 0.00003 0.00019 0.00021 2.05455 r38 2.05745 0.00003 -0.00001 0.00000 -0.00001 2.05744 r39 2.03608 0.00018 -0.00001 0.00033 0.00032 2.03640 r40 2.03939 -0.00014 -0.00002 -0.00022 -0.00024 2.03914 r41 2.03970 -0.00002 0.00004 -0.00001 0.00002 2.03973 a1 2.12185 0.00186 0.00001 -0.00001 0.00000 2.12186 a2 2.07976 0.00155 0.00002 0.00022 0.00024 2.07999 a3 2.11985 -0.00012 -0.00002 -0.00010 -0.00012 2.11973 a4 2.11837 0.00255 -0.00004 -0.00020 -0.00024 2.11813 a5 2.15430 -0.00345 0.00010 -0.00041 -0.00031 2.15399 a6 1.96065 0.00268 -0.00055 -0.00298 -0.00354 1.95711 a7 1.95056 0.00005 -0.00037 -0.00466 -0.00503 1.94554 a8 1.96838 -0.00138 0.00048 0.00191 0.00239 1.97078 a9 1.89822 0.00062 -0.00013 0.00120 0.00107 1.89929 a10 1.98708 0.00077 -0.00003 -0.00011 -0.00014 1.98694 a11 1.99854 -0.00232 0.00014 -0.00203 -0.00190 1.99664 a12 1.89838 -0.00118 -0.00006 0.00049 0.00043 1.89882 a13 1.93452 -0.00049 -0.00014 -0.00234 -0.00248 1.93204 a14 2.08553 0.00143 -0.00025 0.00221 0.00196 2.08749 a15 2.04653 0.00029 0.00001 0.00039 0.00041 2.04693 a16 2.12413 -0.00014 0.00004 -0.00029 -0.00025 2.12388 a17 2.04219 -0.00013 0.00004 -0.00046 -0.00042 2.04177 a18 2.05203 -0.00016 0.00002 0.00059 0.00060 2.05264 a19 1.83331 -0.00027 0.00008 0.00092 0.00100 1.83431 a20 1.88080 0.00006 0.00014 0.00245 0.00259 1.88339 a21 1.98927 0.00040 -0.00005 -0.00198 -0.00203 1.98725 a22 1.97810 -0.00005 -0.00004 -0.00034 -0.00039 1.97772 a23 1.87032 0.00006 -0.00013 -0.00028 -0.00041 1.86991 a24 1.96801 -0.00002 0.00005 0.00101 0.00106 1.96907 a25 1.99802 -0.00020 0.00002 -0.00092 -0.00089 1.99713 a26 1.91717 -0.00005 -0.00003 -0.00091 -0.00094 1.91622 a27 1.95573 0.00006 -0.00012 -0.00076 -0.00089 1.95484 a28 1.96655 0.00001 0.00017 0.00191 0.00208 1.96863 a29 1.86566 0.00004 0.00003 0.00120 0.00123 1.86689 a30 1.97957 0.00020 -0.00005 -0.00057 -0.00062 1.97895 a31 1.98768 -0.00003 0.00002 -0.00040 -0.00038 1.98730 a32 1.90369 0.00030 0.00023 0.00232 0.00255 1.90624 a33 1.90184 0.00018 -0.00048 0.00176 0.00128 1.90312 a34 2.04963 -0.00078 0.00017 -0.00485 -0.00469 2.04495 a35 2.01462 -0.00014 0.00011 -0.00013 -0.00001 2.01461 a36 1.94209 -0.00014 -0.00010 -0.00181 -0.00191 1.94018 a37 1.89434 0.00011 -0.00002 0.00124 0.00122 1.89556 a38 1.89850 -0.00002 -0.00002 0.00033 0.00031 1.89882 a39 1.90204 0.00004 -0.00002 -0.00024 -0.00026 1.90178 a40 1.90282 -0.00007 0.00004 -0.00024 -0.00020 1.90262 d1 0.01161 0.00036 0.00006 0.00135 0.00141 0.01302 d2 -0.01286 0.00016 -0.00006 -0.00110 -0.00116 -0.01402 d3 0.01447 -0.00047 0.00008 0.00135 0.00143 0.01590 d4 3.19752 -0.00049 0.00031 0.00266 0.00298 3.20050 d6 5.16919 -0.00103 -0.00258 -0.02446 -0.02704 5.14215 d7 3.12966 -0.00164 -0.00291 -0.02759 -0.03050 3.09916 d8 0.99210 -0.00064 -0.00264 -0.02473 -0.02737 0.96472 d10 3.22618 0.00015 -0.00032 -0.00976 -0.01008 3.21610 d11 1.21305 -0.00138 -0.00013 -0.01340 -0.01353 1.19952 d12 5.34440 0.00041 -0.00015 -0.00808 -0.00823 5.33616 d13 3.14623 -0.00067 -0.00089 -0.00730 -0.00820 3.13803 d14 3.14696 0.00018 -0.00013 0.00015 0.00002 3.14698 d15 3.15036 0.00000 0.00011 0.00067 0.00078 3.15114 d16 3.12125 0.00011 -0.00009 -0.00126 -0.00134 3.11991 d17 3.11047 0.00008 -0.00009 -0.00135 -0.00143 3.10903 d18 8.01567 0.00037 0.00018 0.00137 0.00155 8.01722 d19 3.64072 0.00026 0.00111 0.01298 0.01409 3.65481 d20 1.59173 0.00033 0.00103 0.01198 0.01301 1.60474 d21 5.69336 0.00052 0.00120 0.01465 0.01585 5.70921 d22 2.94823 -0.00015 0.00186 0.00407 0.00593 2.95417 d23 0.89930 -0.00028 0.00190 0.00337 0.00527 0.90457 d24 5.01589 -0.00002 0.00180 0.00339 0.00519 5.02108 d25 3.25205 -0.00007 0.00031 -0.00237 -0.00206 3.24999 d26 1.17650 -0.00013 0.00044 -0.00098 -0.00054 1.17596 d27 5.33812 -0.00011 0.00041 -0.00173 -0.00131 5.33681 d28 3.49565 -0.00008 0.00267 0.01953 0.02220 3.51785 d29 1.44367 -0.00041 0.00263 0.01846 0.02109 1.46475 d30 5.55418 0.00008 0.00267 0.02016 0.02284 5.57702 d31 3.28801 -0.00018 0.00690 0.02762 0.03452 3.32254 d32 1.26134 -0.00008 0.00706 0.02502 0.03209 1.29343 d33 5.42227 -0.00015 0.00751 0.02666 0.03417 5.45644 d34 1.07595 -0.00022 0.00110 -0.01387 -0.01277 1.06317 d35 -1.06230 -0.00015 0.00109 -0.01269 -0.01160 -1.07390 d36 3.17433 -0.00018 0.00115 -0.01272 -0.01157 3.16276 d37 -3.20132 -0.00022 -0.00966 -0.03418 -0.04383 -3.24515 d38 0.99628 -0.00003 -0.00931 -0.03297 -0.04228 0.95399 d39 -1.11449 0.00042 -0.00941 -0.03157 -0.04098 -1.15548 d5 9.98685 0.00000 0.00041 0.00336 0.00377 9.99062 d9 6.02139 0.01112 0.00000 0.00000 0.00000 6.02139 Item Value Threshold Converged? Maximum Force 0.003448 0.002500 NO RMS Force 0.000685 0.001667 YES Maximum Displacement 0.043834 0.010000 NO RMS Displacement 0.010946 0.006667 NO Predicted change in Energy=-7.201807D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.363759( 1) 3 3 N 2 1.343675( 2) 1 121.574( 42) 4 4 C 3 1.341028( 3) 2 119.175( 43) 1 0.746( 82) 0 5 5 C 4 1.365613( 4) 3 121.452( 44) 2 -0.803( 83) 0 6 6 C 1 1.405775( 5) 2 121.360( 45) 3 0.911( 84) 0 7 7 C 6 1.537188( 6) 1 123.414( 46) 2 183.375( 85) 0 8 8 Si 7 1.960328( 7) 6 112.134( 47) 1 572.421( 86) 0 9 9 C 8 1.900314( 8) 7 111.471( 48) 6 294.623( 87) 0 10 10 C 8 1.879681( 9) 7 112.917( 49) 6 177.569( 88) 0 11 11 C 8 1.882589( 10) 7 108.821( 50) 6 55.274( 89) 0 12 12 Si 7 1.950389( 11) 6 113.843( 51) 1 345.000( 90) 0 13 13 C 12 1.880986( 12) 7 114.399( 52) 6 184.269( 91) 0 14 14 C 12 1.894749( 13) 7 108.794( 53) 6 68.728( 92) 0 15 15 C 12 1.886316( 14) 7 110.698( 54) 6 305.740( 93) 0 16 16 C 3 1.495641( 15) 2 119.605( 55) 1 179.796( 94) 0 17 17 H 1 1.062517( 16) 2 117.281( 56) 3 180.309( 95) 0 18 18 H 2 1.069606( 17) 1 121.689( 57) 6 180.547( 96) 0 19 19 H 4 1.068692( 18) 3 116.985( 58) 2 178.757( 97) 0 20 20 H 5 1.062756( 19) 4 117.608( 59) 3 178.134( 98) 0 21 21 H 7 1.097439( 20) 6 105.098( 60) 1 459.353( 99) 0 22 22 H 9 1.087693( 21) 8 107.911( 61) 7 209.405(100) 0 23 23 H 9 1.087090( 22) 8 113.861( 62) 7 91.945(101) 0 24 24 H 9 1.088353( 23) 8 113.315( 63) 7 327.113(102) 0 25 25 H 10 1.088833( 24) 8 107.138( 64) 7 169.261(103) 0 26 26 H 10 1.087180( 25) 8 112.820( 65) 7 51.828(104) 0 27 27 H 10 1.081243( 26) 8 114.427( 66) 7 287.687(105) 0 28 28 H 11 1.088244( 27) 8 109.792( 67) 7 186.211(106) 0 29 29 H 11 1.086707( 28) 8 112.004( 68) 7 67.378(107) 0 30 30 H 11 1.087699( 29) 8 112.794( 69) 7 305.776(108) 0 31 31 H 13 1.089172( 30) 12 106.965( 70) 7 201.558(109) 0 32 32 H 13 1.083885( 31) 12 113.386( 71) 7 83.924(110) 0 33 33 H 13 1.085476( 32) 12 113.864( 72) 7 319.540(111) 0 34 34 H 14 1.089017( 33) 12 109.220( 73) 7 190.367(112) 0 35 35 H 14 1.089149( 34) 12 109.041( 74) 7 74.108(113) 0 36 36 H 14 1.084470( 35) 12 117.167( 75) 7 312.631(114) 0 37 37 H 15 1.085499( 36) 12 115.428( 76) 7 60.915(115) 0 38 38 H 15 1.087224( 37) 12 111.164( 77) 7 -61.530(116) 0 39 39 H 15 1.088752( 38) 12 108.608( 78) 7 181.213(117) 0 40 40 H 16 1.077617( 39) 3 108.794( 79) 2 -185.933(118) 0 41 41 H 16 1.079069( 40) 3 108.964( 80) 2 54.660(119) 0 42 42 H 16 1.079376( 41) 3 109.012( 81) 2 -66.204(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.363759 3 7 0 1.144769 0.000000 2.067297 4 6 0 2.314740 0.015239 1.412092 5 6 0 2.367279 0.014397 0.047490 6 6 0 1.200263 -0.019087 -0.731579 7 6 0 1.257727 0.055548 -2.265878 8 14 0 2.770163 -0.953877 -2.998327 9 6 0 4.431777 -0.192752 -2.477830 10 6 0 2.819671 -0.937765 -4.877287 11 6 0 2.675040 -2.727876 -2.375415 12 14 0 -0.454346 -0.283577 -3.136405 13 6 0 -0.376661 -0.321205 -5.015409 14 6 0 -1.626017 1.157389 -2.761068 15 6 0 -1.175872 -1.931534 -2.569106 16 6 0 1.093388 0.004632 3.562048 17 1 0 -0.944322 0.005088 -0.487004 18 1 0 -0.910119 0.005782 1.925636 19 1 0 3.202936 0.035359 2.006065 20 1 0 3.326277 0.057642 -0.408473 21 1 0 1.488923 1.104125 -2.492606 22 1 0 5.156978 -0.405928 -3.259953 23 1 0 4.841851 -0.615056 -1.563903 24 1 0 4.396218 0.890170 -2.375218 25 1 0 3.782045 -1.349957 -5.176436 26 1 0 2.761906 0.065544 -5.292009 27 1 0 2.056836 -1.540961 -5.349858 28 1 0 3.564836 -3.274273 -2.681993 29 1 0 1.818537 -3.257467 -2.783912 30 1 0 2.614863 -2.791151 -1.291226 31 1 0 -1.384860 -0.127427 -5.379114 32 1 0 -0.076445 -1.283225 -5.414401 33 1 0 0.267094 0.440660 -5.443662 34 1 0 -2.632394 0.894499 -3.083640 35 1 0 -1.324638 2.022934 -3.349495 36 1 0 -1.692500 1.485751 -1.729645 37 1 0 -1.380854 -2.009323 -1.505979 38 1 0 -0.520993 -2.758358 -2.832828 39 1 0 -2.117379 -2.096426 -3.090409 40 1 0 2.095358 -0.101535 3.944203 41 1 0 0.489851 -0.825694 3.894752 42 1 0 0.671540 0.940180 3.896484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363759 0.000000 3 N 2.363094 1.343675 0.000000 4 C 2.711505 2.315295 1.341028 0.000000 5 C 2.367799 2.708649 2.361007 1.365613 0.000000 6 C 1.405775 2.414836 2.799491 2.416312 1.403565 7 C 2.592135 3.841774 4.335003 3.827057 2.566023 8 Si 4.192094 5.254662 5.404844 4.538545 3.221316 9 C 5.081087 5.868186 5.612464 4.433577 3.268380 10 C 5.711206 6.912351 7.204994 6.381180 5.036338 11 C 4.498860 5.345892 5.433298 4.690384 3.672227 12 Si 3.181805 4.531922 5.451247 5.333475 4.264686 13 C 5.039779 6.398346 7.251389 6.976361 5.768430 14 C 3.406901 4.582322 5.685940 5.852293 5.014064 15 C 3.422543 4.536620 5.532850 5.641297 4.815303 16 C 3.726084 2.455197 1.495641 2.472675 3.738316 17 H 1.062517 2.077761 3.299815 3.772023 3.354470 18 H 2.129889 1.069606 2.059773 3.265506 3.777412 19 H 3.779464 3.266896 2.059382 1.068692 2.129502 20 H 3.351759 3.769383 3.300263 2.083137 1.062756 21 H 3.106295 4.278731 4.704280 4.136945 2.900191 22 H 6.114449 6.938149 6.681481 5.484861 4.347215 23 H 5.125193 5.691486 5.218459 3.954757 3.019322 24 H 5.075510 5.839442 5.576761 4.409283 3.279191 25 H 6.551469 7.674660 7.826192 6.886614 5.581437 26 H 5.969738 7.206363 7.535171 6.719186 5.354306 27 H 5.935159 7.188726 7.630243 6.943504 5.625556 28 H 5.533715 6.308488 6.255664 5.398626 4.438420 29 H 4.654926 5.578651 5.882116 5.344462 4.361542 30 H 4.036744 4.655854 4.607752 3.908175 3.118423 31 H 5.555982 6.884795 7.865386 7.734848 6.598992 32 H 5.564912 6.898982 7.688552 7.348794 6.122733 33 H 5.467995 6.826895 7.574893 7.167650 5.894508 34 H 4.151923 5.244901 6.449747 6.742317 5.964502 35 H 4.131107 5.297328 6.287437 6.320492 5.404070 36 H 2.839663 3.826377 4.967325 5.300084 4.669571 37 H 2.865678 3.765572 4.815024 5.125564 4.534006 38 H 3.988093 5.048892 5.864685 5.809782 4.932192 39 H 4.292892 5.358909 6.452793 6.661481 5.866357 40 H 4.467390 3.325586 2.106348 2.544278 3.907909 41 H 4.011336 2.706964 2.109569 3.193899 4.362558 42 H 4.064172 2.783811 2.110405 3.118946 4.306664 6 7 8 9 10 6 C 0.000000 7 C 1.537188 0.000000 8 Si 2.911454 1.960328 0.000000 9 C 3.677260 3.190795 1.900314 0.000000 10 C 4.544595 3.200905 1.879681 2.985184 0.000000 11 C 3.494954 3.125416 1.882589 3.086013 3.079737 12 Si 2.931020 1.950389 3.296336 4.931143 3.765344 13 C 4.574841 3.220728 3.790963 5.438464 3.258184 14 C 3.672980 3.126539 4.882637 6.212888 5.350906 15 C 3.560896 3.156398 4.087938 5.871749 4.720131 16 C 4.295022 5.830465 6.838774 6.903907 8.665479 17 H 2.158622 2.831247 4.585167 5.736286 5.859283 18 H 3.393394 4.719197 6.221803 6.925734 7.815457 19 H 3.392397 4.694012 5.119553 4.654826 6.962355 20 H 2.151794 2.780082 2.835450 2.359464 4.606276 21 H 2.108589 1.097439 2.476430 3.215976 3.409825 22 H 4.711466 4.050346 2.462840 1.087693 2.891647 23 H 3.782738 3.713277 2.542492 1.087090 3.895108 24 H 3.707078 3.249412 2.536303 1.088353 3.476664 25 H 5.309762 4.101095 2.434121 3.007283 1.088833 26 H 4.821142 3.379367 2.510033 3.282497 1.087180 27 H 4.937441 3.563475 2.526500 3.963150 1.081243 28 H 4.471191 4.072298 2.473016 3.207654 3.291482 29 H 3.883483 3.399844 2.501618 4.039207 3.281083 30 H 3.162062 3.300827 2.512744 3.385393 4.041883 31 H 5.319227 4.087662 4.859566 6.500383 4.311213 32 H 5.015660 3.672264 3.748207 5.489685 2.965690 33 H 4.825547 3.350817 3.766929 5.151889 2.955754 34 H 4.588692 4.062710 5.710638 7.172979 6.024895 35 H 4.171146 3.422490 5.074654 6.229396 5.317440 36 H 3.410096 3.322177 5.241822 6.394054 6.011719 37 H 3.350060 3.435586 4.535638 6.166937 5.491663 38 H 3.857665 3.376884 3.757027 5.589123 4.319075 39 H 4.570139 4.086830 5.020156 6.847677 5.376792 40 H 4.761399 6.268286 7.027131 6.834448 8.890590 41 H 4.749551 6.270533 7.261597 7.519921 9.076854 42 H 4.755913 6.253071 7.451852 7.486976 9.226061 11 12 13 14 15 11 C 0.000000 12 Si 4.043113 0.000000 13 C 4.698353 1.880986 0.000000 14 C 5.808882 1.894749 2.971394 0.000000 15 C 3.937157 1.886316 3.035836 3.127447 0.000000 16 C 6.724707 6.880975 8.708615 6.978954 6.818308 17 H 4.912735 2.709747 4.575495 2.638915 2.852940 18 H 6.230994 5.090748 6.969190 4.878924 4.901686 19 H 5.206871 6.318420 7.889344 6.877740 6.631351 20 H 3.471611 4.674522 5.922764 5.591901 5.375361 21 H 4.013084 2.473154 3.446231 3.126942 4.040076 22 H 3.511961 5.614017 5.806028 6.978672 6.550552 23 H 3.133310 5.534650 6.263554 6.812348 6.241517 24 H 4.006584 5.048273 5.587344 6.040497 6.248824 25 H 3.312076 4.821401 4.287085 6.431791 5.631816 26 H 4.039463 3.887518 3.174380 5.181859 5.187352 27 H 3.261634 3.575811 2.742549 5.248461 4.282001 28 H 1.088244 5.030365 5.449848 6.825748 4.928489 29 H 1.086707 3.759558 4.291866 5.599682 3.281879 30 H 1.087699 4.371802 5.377675 5.977999 4.091649 31 H 5.680434 2.433101 1.089172 2.926273 3.345837 32 H 4.346622 2.516221 1.083885 3.924021 3.118453 33 H 5.025133 2.523575 1.085476 3.360637 3.996564 34 H 6.464676 2.476800 3.209049 1.089017 3.220661 35 H 6.286211 2.474431 3.028021 1.089149 4.033479 36 H 6.103038 2.577309 3.974011 1.084470 3.556605 37 H 4.209811 2.548510 4.021722 3.415175 1.085499 38 H 3.228743 2.494222 3.274784 4.069312 1.087224 39 H 4.886433 2.460531 3.144381 3.307145 1.088752 40 H 6.868134 7.527890 9.296977 7.771369 7.514854 41 H 6.907123 7.114954 8.966400 7.260128 6.766016 42 H 7.536933 7.226806 9.061548 7.046201 7.311876 16 17 18 19 20 16 C 0.000000 17 H 4.532889 0.000000 18 H 2.586867 2.412883 0.000000 19 H 2.621493 4.839015 4.113948 0.000000 20 H 4.555616 4.271644 4.837128 2.417789 0.000000 21 H 6.166374 3.339313 5.146127 4.931343 2.968940 22 H 7.951165 6.714465 7.991840 5.634178 3.420132 23 H 6.380467 5.918115 6.756292 3.981677 2.021016 24 H 6.851569 5.733245 6.887431 4.620635 2.388716 25 H 9.242559 6.794518 8.619389 7.337765 4.992248 26 H 9.010105 6.068596 8.098255 7.311450 4.916045 27 H 9.096107 5.919845 8.007999 7.609726 5.346429 28 H 7.473106 5.992052 7.212089 5.750002 4.040725 29 H 7.172053 4.853189 6.346196 5.975211 4.348096 30 H 5.803926 4.597121 5.531414 4.382593 3.066103 31 H 9.279198 4.913692 7.321372 8.695702 6.851009 32 H 9.143507 5.166449 7.498846 8.219265 6.199657 33 H 9.054043 5.121105 7.475393 8.017598 5.904103 34 H 7.670625 3.222291 5.371117 7.790655 6.585029 35 H 7.595381 3.522811 5.662838 7.289129 5.843200 36 H 6.160917 2.072750 4.020387 6.326489 5.382667 37 H 5.988554 2.299287 4.007271 6.125872 5.256800 38 H 7.150858 3.649484 5.516781 6.714715 5.348723 39 H 7.679756 3.545439 5.571128 7.669701 6.439424 40 H 1.077617 5.374627 3.622019 2.236481 4.526178 41 H 1.079069 4.684745 2.555129 3.416048 5.229086 42 H 1.079376 4.764491 2.694250 3.286389 5.134117 21 22 23 24 25 21 H 0.000000 22 H 4.040261 0.000000 23 H 3.880747 1.737707 0.000000 24 H 2.917520 1.743956 1.767068 0.000000 25 H 4.299288 2.540578 3.835840 3.638983 0.000000 26 H 3.245888 3.176146 4.322981 3.443639 1.748623 27 H 3.934831 3.907285 4.790309 4.497954 1.744392 28 H 4.849294 3.331119 3.154731 4.257686 3.157914 29 H 4.383719 4.416229 4.196568 4.900445 3.635675 30 H 4.228975 4.003438 3.125574 4.230885 4.305138 31 H 4.255264 6.882154 7.318849 6.593918 5.313433 32 H 4.084936 5.727129 6.281912 5.827949 3.866397 33 H 3.262175 5.421832 6.090605 5.164017 3.953808 34 H 4.168755 7.899146 7.775133 7.064224 7.110724 35 H 3.081330 6.922335 6.940671 5.912745 6.386886 36 H 3.293812 7.268813 6.865756 6.151745 7.063445 37 H 4.347714 6.956331 6.377256 6.522055 6.368873 38 H 4.367413 6.160821 5.913037 6.140043 5.098258 39 H 4.858633 7.470127 7.277057 7.201264 6.301741 40 H 6.576769 7.833648 6.176257 6.797979 9.358928 41 H 6.746903 8.552665 6.984353 7.583959 9.664360 42 H 6.443250 8.552529 7.044578 7.294517 9.860926 26 27 28 29 30 26 H 0.000000 27 H 1.755371 0.000000 28 H 4.314076 3.520786 0.000000 29 H 4.268829 3.096330 1.749351 0.000000 30 H 4.918189 4.283323 1.752166 1.754906 0.000000 31 H 4.152167 3.720781 6.455741 5.176290 6.309044 32 H 3.144899 2.149763 4.968828 3.795795 5.149519 33 H 2.527409 2.671853 5.683541 4.812213 5.761887 34 H 5.887489 5.749442 7.479681 6.094214 6.658113 35 H 4.929967 5.304448 7.239676 6.171067 6.552217 36 H 5.877853 6.026977 7.155723 5.994746 6.085842 37 H 5.983440 5.178077 5.238602 3.664298 4.077147 38 H 4.979902 3.802985 4.121033 2.392677 3.494454 39 H 5.773091 4.778883 5.817361 4.115021 5.110168 40 H 9.261739 9.404945 7.492136 7.436670 5.908776 41 H 9.505426 9.403716 7.661896 7.230732 5.939114 42 H 9.463774 9.673156 8.331214 7.972674 6.679197 31 32 33 34 35 31 H 0.000000 32 H 1.746157 0.000000 33 H 1.748096 1.758025 0.000000 34 H 2.805329 4.087517 3.765993 0.000000 35 H 2.957537 4.092982 3.069647 1.747647 0.000000 36 H 4.001950 4.884290 4.327372 1.751081 1.745796 37 H 4.306126 4.183834 4.921737 3.533773 4.434051 38 H 3.761866 3.006353 4.203719 4.226616 4.875812 39 H 3.106720 3.198069 4.202418 3.034949 4.202938 40 H 9.951724 9.679699 9.579589 8.528440 8.331132 41 H 9.487186 9.337577 9.426518 7.836162 7.992882 42 H 9.560611 9.601853 9.362234 7.722707 7.593504 36 37 38 39 40 36 H 0.000000 37 H 3.516063 0.000000 38 H 4.538932 1.749555 0.000000 39 H 3.855411 1.749421 1.747270 0.000000 40 H 7.004277 6.740043 7.735124 8.438750 0.000000 41 H 6.460594 5.836815 7.072293 7.563391 1.761960 42 H 6.126962 6.488335 7.770776 8.112689 1.764853 41 42 41 H 0.000000 42 H 1.775197 0.000000 Interatomic angles: C1-C2-N3=121.5735 C2-N3-C4=119.1748 N3-C4-C5=121.4517 C2-C1-C6=121.3597 C1-C6-C7=123.4143 C6-C7-Si8=112.134 C7-Si8-C9=111.471 C7-Si8-C10=112.9171 C9-Si8-C10=104.3197 C7-Si8-C11=108.821 C9-Si8-C11=109.3281 C10-Si8-C11=109.8867 C6-C7-Si12=113.8435 Si8-C7-Si12=114.8946 C7-Si12-C13=114.399 C7-Si12-C14=108.7942 C13-Si12-C14=103.8061 C7-Si12-C15=110.6978 C13-Si12-C15=107.3825 C14-Si12-C15=111.6106 C2-N3-C16=119.6046 C4-N3-C16=121.2136 C2-C1-H17=117.2806 C6-C1-H17=121.3568 C1-C2-H18=121.6893 N3-C2-H18=116.7362 N3-C4-H19=116.9848 C5-C4-H19=121.5619 C4-C5-H20=117.6075 C6-C7-H21=105.0983 Si8-C7-H21=104.612 Si12-C7-H21=105.0019 Si8-C9-H22=107.9106 Si8-C9-H23=113.8608 H22-C9-H23=106.0743 Si8-C9-H24=113.3148 H22-C9-H24=106.5344 H23-C9-H24=108.6384 Si8-C10-H25=107.1379 Si8-C10-H26=112.8196 H25-C10-H26=106.9487 Si8-C10-H27=114.4269 H25-C10-H27=106.9961 H26-C10-H27=108.0969 Si8-C11-H28=109.7916 Si8-C11-H29=112.0039 H28-C11-H29=107.0887 Si8-C11-H30=112.7944 H28-C11-H30=107.2677 H29-C11-H30=107.622 Si12-C13-H31=106.965 Si12-C13-H32=113.3857 H31-C13-H32=106.9404 Si12-C13-H33=113.864 H31-C13-H33=106.999 H32-C13-H33=108.2678 Si12-C14-H34=109.2196 Si12-C14-H35=109.0406 H34-C14-H35=106.7099 Si12-C14-H36=117.1668 H34-C14-H36=107.347 H35-C14-H36=106.8685 Si12-C15-H37=115.4285 Si12-C15-H38=111.1644 H37-C15-H38=107.2661 Si12-C15-H39=108.6078 H37-C15-H39=107.1449 H38-C15-H39=106.8316 N3-C16-H40=108.7943 N3-C16-H41=108.964 H40-C16-H41=109.5664 N3-C16-H42=109.0121 H40-C16-H42=109.8101 H41-C16-H42=110.6601 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.616134 -1.195079 -0.031058 2 6 0 -2.969612 -1.182332 0.135595 3 7 0 -3.682248 -0.049246 0.018436 4 6 0 -3.048560 1.093233 -0.284115 5 6 0 -1.694804 1.132329 -0.459372 6 6 0 -0.902844 -0.017407 -0.314799 7 6 0 0.610067 0.011540 -0.585371 8 14 0 1.441027 1.672326 0.042470 9 6 0 0.810760 3.177094 -0.932018 10 6 0 3.303234 1.700619 -0.211661 11 6 0 1.040277 1.899681 1.867805 12 14 0 1.536914 -1.621119 -0.056793 13 6 0 3.405362 -1.555552 -0.263451 14 6 0 1.003477 -3.026573 -1.210145 15 6 0 1.183872 -2.033087 1.749815 16 6 0 -5.165649 -0.086659 0.205691 17 1 0 -1.121541 -2.129796 0.072025 18 1 0 -3.516508 -2.073711 0.360105 19 1 0 -3.651682 1.969241 -0.388783 20 1 0 -1.259615 2.064087 -0.727489 21 1 0 0.704345 0.050658 -1.678053 22 1 0 1.603852 3.921287 -0.948106 23 1 0 -0.049953 3.664189 -0.480713 24 1 0 0.577349 2.950688 -1.970658 25 1 0 3.638272 2.718071 -0.016473 26 1 0 3.593243 1.461668 -1.231836 27 1 0 3.855376 1.052688 0.454981 28 1 0 1.399961 2.869483 2.206016 29 1 0 1.521033 1.147099 2.487020 30 1 0 -0.027267 1.861838 2.072761 31 1 0 3.755385 -2.585494 -0.318225 32 1 0 3.914850 -1.092957 0.573947 33 1 0 3.729408 -1.061407 -1.173986 34 1 0 1.368328 -3.973212 -0.814273 35 1 0 1.478158 -2.889258 -2.180747 36 1 0 -0.059365 -3.140685 -1.392958 37 1 0 0.140822 -2.211043 1.992066 38 1 0 1.538166 -1.244238 2.408790 39 1 0 1.733193 -2.935158 2.014195 40 1 0 -5.544586 0.921762 0.178271 41 1 0 -5.387027 -0.529959 1.164267 42 1 0 -5.606311 -0.664846 -0.592162 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5550192 0.3076527 0.2280296 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1420.1494723297 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65580501 A.U. after 11 cycles Convg = 0.8108D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000126150 -0.005981934 -0.000563088 2 6 0.000093943 0.000049436 0.000133216 3 7 -0.000446623 -0.000262705 -0.000043233 4 6 0.000124087 0.000039084 -0.000069400 5 6 -0.000080110 -0.000235015 0.000167616 6 6 0.000384423 0.011036921 0.000645518 7 6 0.000201407 -0.007869261 -0.000971379 8 14 -0.000190175 -0.000385703 0.000385843 9 6 -0.000082495 0.000095401 -0.000229956 10 6 0.000054878 0.000114264 0.000081019 11 6 0.000050838 0.000006153 0.000066569 12 14 -0.000668627 0.003242174 0.000516337 13 6 0.000086768 -0.000006733 -0.000018450 14 6 0.000000904 0.000180642 -0.000111503 15 6 0.000002298 -0.000037095 -0.000114878 16 6 0.000231301 0.000121432 0.000037433 17 1 -0.000128188 -0.000073665 -0.000060374 18 1 0.000025824 -0.000003157 -0.000071926 19 1 0.000019663 -0.000009434 0.000036497 20 1 0.000006068 -0.000165647 0.000065942 21 1 0.000358470 -0.000006929 0.000140788 22 1 0.000017621 0.000084262 -0.000063140 23 1 0.000181576 0.000103330 -0.000150357 24 1 -0.000108230 -0.000051728 0.000285716 25 1 0.000042516 0.000041077 -0.000025569 26 1 -0.000084198 -0.000096654 0.000029969 27 1 -0.000206921 -0.000274228 -0.000018761 28 1 0.000017472 0.000016755 -0.000040033 29 1 -0.000011355 0.000018983 0.000104458 30 1 0.000087432 -0.000011636 -0.000034438 31 1 0.000006707 -0.000052703 -0.000039377 32 1 0.000154997 0.000165291 -0.000066940 33 1 -0.000012744 0.000052221 -0.000008047 34 1 -0.000003414 0.000118236 -0.000109836 35 1 -0.000002173 0.000038703 0.000101820 36 1 -0.000027370 0.000001673 -0.000058339 37 1 0.000188995 0.000069868 0.000044739 38 1 -0.000093941 -0.000039751 -0.000043338 39 1 -0.000057404 -0.000046905 0.000052907 40 1 0.000034182 -0.000010321 -0.000004414 41 1 0.000037152 0.000061676 -0.000006881 42 1 -0.000079406 -0.000036380 0.000027271 ------------------------------------------------------------------- Cartesian Forces: Max 0.011036921 RMS 0.001363767 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000272( 1) 3 N 2 -0.000021( 2) 1 0.000531( 42) 4 C 3 -0.000041( 3) 2 0.000528( 43) 1 -0.001991( 82) 0 5 C 4 -0.000236( 4) 3 -0.000059( 44) 2 -0.000855( 83) 0 6 C 1 -0.000025( 5) 2 0.000707( 45) 3 -0.001993( 84) 0 7 C 6 0.000070( 6) 1 -0.000844( 46) 2 -0.000884( 85) 0 8 Si 7 -0.000150( 7) 6 0.000123( 47) 1 -0.000794( 86) 0 9 C 8 0.000057( 8) 7 -0.000478( 48) 6 -0.000813( 87) 0 10 C 8 -0.000074( 9) 7 -0.000238( 49) 6 -0.001380( 88) 0 11 C 8 -0.000004( 10) 7 0.000338( 50) 6 -0.000778( 89) 0 12 Si 7 -0.000333( 11) 6 0.001780( 51) 1 0.012602( 90) 0 13 C 12 0.000139( 12) 7 -0.001100( 52) 6 -0.000799( 91) 0 14 C 12 0.000243( 13) 7 -0.000205( 53) 6 0.000883( 92) 0 15 C 12 0.000014( 14) 7 -0.000294( 54) 6 -0.000211( 93) 0 16 C 3 0.000046( 15) 2 0.000655( 55) 1 -0.000216( 94) 0 17 H 1 0.000141( 16) 2 -0.000010( 56) 3 -0.000133( 95) 0 18 H 2 -0.000060( 17) 1 -0.000096( 57) 6 0.000005( 96) 0 19 H 4 0.000036( 18) 3 -0.000039( 58) 2 0.000018( 97) 0 20 H 5 -0.000030( 19) 4 -0.000118( 59) 3 0.000295( 98) 0 21 H 7 0.000040( 20) 6 -0.000296( 60) 1 0.000712( 99) 0 22 H 9 0.000041( 21) 8 0.000042( 61) 7 0.000189( 100) 0 23 H 9 -0.000098( 22) 8 0.000446( 62) 7 0.000183( 101) 0 24 H 9 -0.000021( 23) 8 -0.000064( 63) 7 0.000581( 102) 0 25 H 10 0.000029( 24) 8 0.000040( 64) 7 -0.000106( 103) 0 26 H 10 -0.000096( 25) 8 0.000010( 65) 7 -0.000170( 104) 0 27 H 10 0.000307( 26) 8 -0.000260( 66) 7 -0.000164( 105) 0 28 H 11 0.000017( 27) 8 -0.000078( 67) 7 -0.000041( 106) 0 29 H 11 -0.000040( 28) 8 0.000071( 68) 7 -0.000177( 107) 0 30 H 11 -0.000038( 29) 8 0.000022( 69) 7 -0.000163( 108) 0 31 H 13 -0.000002( 30) 12 0.000089( 70) 7 -0.000098( 109) 0 32 H 13 -0.000079( 31) 12 0.000226( 71) 7 -0.000363( 110) 0 33 H 13 0.000032( 32) 12 -0.000015( 72) 7 -0.000081( 111) 0 34 H 14 0.000007( 33) 12 0.000148( 73) 7 -0.000280( 112) 0 35 H 14 -0.000025( 34) 12 0.000129( 74) 7 -0.000167( 113) 0 36 H 14 -0.000053( 35) 12 0.000071( 75) 7 -0.000018( 114) 0 37 H 15 0.000003( 36) 12 -0.000275( 76) 7 -0.000290( 115) 0 38 H 15 -0.000016( 37) 12 0.000140( 77) 7 -0.000165( 116) 0 39 H 15 0.000031( 38) 12 0.000149( 78) 7 -0.000088( 117) 0 40 H 16 0.000031( 39) 3 -0.000034( 79) 2 -0.000013( 118) 0 41 H 16 -0.000070( 40) 3 0.000032( 80) 2 -0.000011( 119) 0 42 H 16 0.000008( 41) 3 0.000059( 81) 2 0.000167( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.012601976 RMS 0.001236243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 33 out of a maximum of 130 on scan point 19 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 28 29 30 31 32 33 Trust test= 1.23D+00 RLast= 1.20D-01 DXMaxT set to 1.41D-01 Maximum step size ( 0.141) exceeded in linear search. -- Step size scaled by 0.699 Quartic linear search produced a step of 1.18436. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57713 0.00027 0.00049 0.00000 0.00049 2.57762 r2 2.53918 -0.00002 -0.00069 0.00000 -0.00069 2.53849 r3 2.53418 -0.00004 0.00088 0.00000 0.00088 2.53506 r4 2.58063 -0.00024 -0.00070 0.00000 -0.00070 2.57994 r5 2.65653 -0.00003 -0.00036 0.00000 -0.00036 2.65617 r6 2.90486 0.00007 -0.00108 0.00000 -0.00108 2.90378 r7 3.70448 -0.00015 -0.00022 0.00000 -0.00022 3.70426 r8 3.59107 0.00006 -0.00038 0.00000 -0.00038 3.59069 r9 3.55208 -0.00007 -0.00017 0.00000 -0.00017 3.55191 r10 3.55758 0.00000 0.00037 0.00000 0.00037 3.55795 r11 3.68570 -0.00033 -0.00232 0.00000 -0.00232 3.68338 r12 3.55455 0.00014 0.00032 0.00000 0.00032 3.55487 r13 3.58056 0.00024 0.00175 0.00000 0.00175 3.58230 r14 3.56462 0.00001 -0.00064 0.00000 -0.00064 3.56398 r15 2.82635 0.00005 -0.00004 0.00000 -0.00004 2.82632 r16 2.00787 0.00014 0.00064 0.00000 0.00064 2.00851 r17 2.02126 -0.00006 -0.00009 0.00000 -0.00009 2.02117 r18 2.01953 0.00004 0.00019 0.00000 0.00019 2.01972 r19 2.00832 -0.00003 0.00046 0.00000 0.00046 2.00878 r20 2.07386 0.00004 -0.00060 0.00000 -0.00060 2.07326 r21 2.05544 0.00004 -0.00009 0.00000 -0.00009 2.05535 r22 2.05430 -0.00010 0.00035 0.00000 0.00035 2.05466 r23 2.05669 -0.00002 -0.00007 0.00000 -0.00007 2.05662 r24 2.05760 0.00003 0.00013 0.00000 0.00013 2.05772 r25 2.05447 -0.00010 -0.00022 0.00000 -0.00022 2.05425 r26 2.04325 0.00031 0.00050 0.00000 0.00050 2.04375 r27 2.05648 0.00002 0.00009 0.00000 0.00009 2.05658 r28 2.05358 -0.00004 -0.00009 0.00000 -0.00009 2.05349 r29 2.05545 -0.00004 -0.00027 0.00000 -0.00027 2.05518 r30 2.05824 0.00000 -0.00009 0.00000 -0.00009 2.05815 r31 2.04825 -0.00008 -0.00018 0.00000 -0.00018 2.04807 r32 2.05125 0.00003 0.00032 0.00000 0.00032 2.05157 r33 2.05794 0.00001 0.00008 0.00000 0.00008 2.05802 r34 2.05819 -0.00002 -0.00037 0.00000 -0.00037 2.05782 r35 2.04935 -0.00005 0.00043 0.00000 0.00043 2.04978 r36 2.05130 0.00000 0.00024 0.00000 0.00024 2.05153 r37 2.05455 -0.00002 0.00025 0.00000 0.00025 2.05481 r38 2.05744 0.00003 -0.00001 0.00000 -0.00001 2.05743 r39 2.03640 0.00003 0.00038 0.00000 0.00038 2.03678 r40 2.03914 -0.00007 -0.00029 0.00000 -0.00029 2.03886 r41 2.03973 0.00001 0.00003 0.00000 0.00003 2.03975 a1 2.12186 0.00053 0.00000 0.00000 0.00000 2.12186 a2 2.07999 0.00053 0.00028 0.00000 0.00028 2.08027 a3 2.11973 -0.00006 -0.00014 0.00000 -0.00014 2.11960 a4 2.11813 0.00071 -0.00029 0.00000 -0.00029 2.11784 a5 2.15399 -0.00084 -0.00037 0.00000 -0.00037 2.15362 a6 1.95711 0.00012 -0.00419 0.00000 -0.00419 1.95292 a7 1.94554 -0.00048 -0.00595 0.00000 -0.00595 1.93958 a8 1.97078 -0.00024 0.00283 0.00000 0.00283 1.97361 a9 1.89929 0.00034 0.00126 0.00000 0.00126 1.90055 a10 1.98694 0.00178 -0.00016 0.00000 -0.00016 1.98678 a11 1.99664 -0.00110 -0.00225 0.00000 -0.00225 1.99439 a12 1.89882 -0.00020 0.00051 0.00000 0.00051 1.89933 a13 1.93204 -0.00029 -0.00294 0.00000 -0.00294 1.92911 a14 2.08749 0.00065 0.00232 0.00000 0.00232 2.08982 a15 2.04693 -0.00001 0.00048 0.00000 0.00048 2.04741 a16 2.12388 -0.00010 -0.00029 0.00000 -0.00029 2.12359 a17 2.04177 -0.00004 -0.00050 0.00000 -0.00050 2.04127 a18 2.05264 -0.00012 0.00072 0.00000 0.00072 2.05335 a19 1.83431 -0.00030 0.00118 0.00000 0.00118 1.83549 a20 1.88339 0.00004 0.00307 0.00000 0.00307 1.88646 a21 1.98725 0.00045 -0.00240 0.00000 -0.00240 1.98485 a22 1.97772 -0.00006 -0.00046 0.00000 -0.00046 1.97726 a23 1.86991 0.00004 -0.00048 0.00000 -0.00048 1.86943 a24 1.96907 0.00001 0.00126 0.00000 0.00126 1.97033 a25 1.99713 -0.00026 -0.00106 0.00000 -0.00106 1.99607 a26 1.91622 -0.00008 -0.00112 0.00000 -0.00112 1.91511 a27 1.95484 0.00007 -0.00105 0.00000 -0.00105 1.95379 a28 1.96863 0.00002 0.00246 0.00000 0.00246 1.97110 a29 1.86689 0.00009 0.00145 0.00000 0.00145 1.86834 a30 1.97895 0.00023 -0.00073 0.00000 -0.00073 1.97823 a31 1.98730 -0.00001 -0.00045 0.00000 -0.00045 1.98685 a32 1.90624 0.00015 0.00302 0.00000 0.00302 1.90926 a33 1.90312 0.00013 0.00152 0.00000 0.00152 1.90463 a34 2.04495 0.00007 -0.00555 0.00000 -0.00555 2.03940 a35 2.01461 -0.00028 -0.00001 0.00000 -0.00001 2.01459 a36 1.94018 0.00014 -0.00226 0.00000 -0.00226 1.93792 a37 1.89556 0.00015 0.00145 0.00000 0.00145 1.89701 a38 1.89882 -0.00003 0.00037 0.00000 0.00037 1.89919 a39 1.90178 0.00003 -0.00031 0.00000 -0.00031 1.90147 a40 1.90262 0.00006 -0.00024 0.00000 -0.00024 1.90238 d1 0.01302 -0.00199 0.00167 0.00000 0.00167 0.01468 d2 -0.01402 -0.00085 -0.00137 0.00000 -0.00137 -0.01539 d3 0.01590 -0.00199 0.00170 0.00000 0.00170 0.01760 d4 3.20050 -0.00088 0.00353 0.00000 0.00353 3.20403 d6 5.14215 -0.00081 -0.03203 0.00000 -0.03203 5.11012 d7 3.09916 -0.00138 -0.03612 0.00000 -0.03612 3.06304 d8 0.96472 -0.00078 -0.03242 0.00000 -0.03242 0.93230 d10 3.21610 -0.00080 -0.01194 0.00000 -0.01194 3.20416 d11 1.19952 0.00088 -0.01603 0.00000 -0.01603 1.18349 d12 5.33616 -0.00021 -0.00975 0.00000 -0.00975 5.32641 d13 3.13803 -0.00022 -0.00971 0.00000 -0.00971 3.12832 d14 3.14698 -0.00013 0.00003 0.00000 0.00003 3.14701 d15 3.15114 0.00001 0.00092 0.00000 0.00092 3.15206 d16 3.11991 0.00002 -0.00159 0.00000 -0.00159 3.11832 d17 3.10903 0.00030 -0.00170 0.00000 -0.00170 3.10733 d18 8.01722 0.00071 0.00184 0.00000 0.00184 8.01906 d19 3.65481 0.00019 0.01669 0.00000 0.01669 3.67151 d20 1.60474 0.00018 0.01541 0.00000 0.01541 1.62016 d21 5.70921 0.00058 0.01877 0.00000 0.01877 5.72798 d22 2.95417 -0.00011 0.00703 0.00000 0.00703 2.96119 d23 0.90457 -0.00017 0.00624 0.00000 0.00624 0.91081 d24 5.02108 -0.00016 0.00615 0.00000 0.00615 5.02723 d25 3.24999 -0.00004 -0.00244 0.00000 -0.00244 3.24755 d26 1.17596 -0.00018 -0.00064 0.00000 -0.00064 1.17533 d27 5.33681 -0.00016 -0.00156 0.00000 -0.00156 5.33525 d28 3.51785 -0.00010 0.02629 0.00000 0.02629 3.54414 d29 1.46475 -0.00036 0.02498 0.00000 0.02498 1.48973 d30 5.57702 -0.00008 0.02705 0.00000 0.02705 5.60407 d31 3.32254 -0.00028 0.04089 0.00000 0.04089 3.36342 d32 1.29343 -0.00017 0.03800 0.00000 0.03800 1.33143 d33 5.45644 -0.00002 0.04047 0.00000 0.04047 5.49692 d34 1.06317 -0.00029 -0.01513 0.00000 -0.01513 1.04804 d35 -1.07390 -0.00017 -0.01374 0.00000 -0.01374 -1.08764 d36 3.16276 -0.00009 -0.01371 0.00000 -0.01371 3.14906 d37 -3.24515 -0.00001 -0.05192 0.00000 -0.05192 -3.29707 d38 0.95399 -0.00001 -0.05008 0.00000 -0.05008 0.90392 d39 -1.15548 0.00017 -0.04854 0.00000 -0.04854 -1.20401 d5 9.99062 -0.00079 0.00447 0.00000 0.00447 9.99509 d9 6.02139 0.01260 0.00000 0.00000 0.00000 6.02139 Item Value Threshold Converged? Maximum Force 0.001993 0.002500 YES RMS Force 0.000455 0.001667 YES Maximum Displacement 0.051915 0.010000 NO RMS Displacement 0.012964 0.006667 NO Predicted change in Energy=-5.082178D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.364017( 1) 3 3 N 2 1.343312( 2) 1 121.574( 42) 4 4 C 3 1.341494( 3) 2 119.191( 43) 1 0.841( 82) 0 5 5 C 4 1.365245( 4) 3 121.444( 44) 2 -0.882( 83) 0 6 6 C 1 1.405585( 5) 2 121.343( 45) 3 1.008( 84) 0 7 7 C 6 1.536615( 6) 1 123.393( 46) 2 183.577( 85) 0 8 8 Si 7 1.960212( 7) 6 111.894( 47) 1 572.676( 86) 0 9 9 C 8 1.900110( 8) 7 111.130( 48) 6 292.788( 87) 0 10 10 C 8 1.879590( 9) 7 113.079( 49) 6 175.499( 88) 0 11 11 C 8 1.882786( 10) 7 108.893( 50) 6 53.417( 89) 0 12 12 Si 7 1.949163( 11) 6 113.834( 51) 1 345.000( 90) 0 13 13 C 12 1.881156( 12) 7 114.270( 52) 6 183.585( 91) 0 14 14 C 12 1.895674( 13) 7 108.824( 53) 6 67.809( 92) 0 15 15 C 12 1.885977( 14) 7 110.530( 54) 6 305.181( 93) 0 16 16 C 3 1.495622( 15) 2 119.738( 55) 1 179.240( 94) 0 17 17 H 1 1.062856( 16) 2 117.308( 56) 3 180.310( 95) 0 18 18 H 2 1.069556( 17) 1 121.673( 57) 6 180.600( 96) 0 19 19 H 4 1.068791( 18) 3 116.956( 58) 2 178.666( 97) 0 20 20 H 5 1.063002( 19) 4 117.649( 59) 3 178.037( 98) 0 21 21 H 7 1.097124( 20) 6 105.166( 60) 1 459.458( 99) 0 22 22 H 9 1.087646( 21) 8 108.086( 61) 7 210.362(100) 0 23 23 H 9 1.087277( 22) 8 113.723( 62) 7 92.828(101) 0 24 24 H 9 1.088318( 23) 8 113.289( 63) 7 328.189(102) 0 25 25 H 10 1.088900( 24) 8 107.110( 64) 7 169.664(103) 0 26 26 H 10 1.087063( 25) 8 112.892( 65) 7 52.186(104) 0 27 27 H 10 1.081507( 26) 8 114.366( 66) 7 288.039(105) 0 28 28 H 11 1.088293( 27) 8 109.728( 67) 7 186.071(106) 0 29 29 H 11 1.086660( 28) 8 111.944( 68) 7 67.341(107) 0 30 30 H 11 1.087557( 29) 8 112.936( 69) 7 305.687(108) 0 31 31 H 13 1.089126( 30) 12 107.048( 70) 7 203.064(109) 0 32 32 H 13 1.083790( 31) 12 113.344( 71) 7 85.355(110) 0 33 33 H 13 1.085644( 32) 12 113.838( 72) 7 321.089(111) 0 34 34 H 14 1.089057( 33) 12 109.393( 73) 7 192.710(112) 0 35 35 H 14 1.088951( 34) 12 109.127( 74) 7 76.285(113) 0 36 36 H 14 1.084695( 35) 12 116.849( 75) 7 314.950(114) 0 37 37 H 15 1.085624( 36) 12 115.428( 76) 7 60.048(115) 0 38 38 H 15 1.087358( 37) 12 111.035( 77) 7 -62.317(116) 0 39 39 H 15 1.088745( 38) 12 108.691( 78) 7 180.428(117) 0 40 40 H 16 1.077817( 39) 3 108.816( 79) 2 -188.908(118) 0 41 41 H 16 1.078917( 40) 3 108.946( 80) 2 51.791(119) 0 42 42 H 16 1.079391( 41) 3 108.998( 81) 2 -68.985(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.364017 3 7 0 1.144457 0.000000 2.067370 4 6 0 2.315006 0.017197 1.412293 5 6 0 2.367755 0.016747 0.048068 6 6 0 1.200277 -0.021125 -0.731134 7 6 0 1.257945 0.057919 -2.264631 8 14 0 2.764241 -0.963308 -2.993054 9 6 0 4.424072 -0.176015 -2.507720 10 6 0 2.788984 -1.000801 -4.872107 11 6 0 2.686669 -2.722776 -2.327369 12 14 0 -0.454389 -0.272387 -3.135289 13 6 0 -0.376707 -0.283778 -5.014805 14 6 0 -1.631427 1.157924 -2.732336 15 6 0 -1.168941 -1.927933 -2.582576 16 6 0 1.096594 0.017234 3.562127 17 1 0 -0.944389 0.005115 -0.487614 18 1 0 -0.910236 0.006488 1.925602 19 1 0 3.202774 0.038756 2.007036 20 1 0 3.326578 0.063163 -0.408524 21 1 0 1.494628 1.105375 -2.489350 22 1 0 5.141090 -0.385392 -3.298302 23 1 0 4.852346 -0.585255 -1.595976 24 1 0 4.375086 0.907021 -2.412488 25 1 0 3.746851 -1.423349 -5.171520 26 1 0 2.726662 -0.010307 -5.315666 27 1 0 2.018962 -1.616784 -5.316279 28 1 0 3.574115 -3.271834 -2.636166 29 1 0 1.826606 -3.264683 -2.711373 30 1 0 2.643382 -2.763533 -1.241439 31 1 0 -1.379143 -0.060161 -5.377176 32 1 0 -0.098558 -1.246629 -5.427301 33 1 0 0.286434 0.468258 -5.431107 34 1 0 -2.645810 0.882790 -3.017594 35 1 0 -1.360355 2.023620 -3.334752 36 1 0 -1.663545 1.490002 -1.700224 37 1 0 -1.356544 -2.022384 -1.517464 38 1 0 -0.517456 -2.749698 -2.870006 39 1 0 -2.118613 -2.085321 -3.091220 40 1 0 2.091746 -0.143360 3.943666 41 1 0 0.448955 -0.776339 3.901047 42 1 0 0.726166 0.976319 3.890797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364017 0.000000 3 N 2.363006 1.343312 0.000000 4 C 2.711848 2.315573 1.341494 0.000000 5 C 2.368302 2.708923 2.360999 1.365245 0.000000 6 C 1.405585 2.414698 2.799141 2.416272 1.404135 7 C 2.591203 3.840946 4.333874 3.826070 2.565531 8 Si 4.186569 5.249100 5.399959 4.535448 3.219648 9 C 5.088423 5.881644 5.631901 4.455558 3.285978 10 C 5.702409 6.904294 7.201557 6.383938 5.041921 11 C 4.477538 5.315828 5.394966 4.650878 3.639972 12 Si 3.179733 4.530387 5.449602 5.332346 4.264019 13 C 5.036935 6.396234 7.249254 6.974490 5.766721 14 C 3.386444 4.558777 5.664229 5.835541 5.002638 15 C 3.428272 4.545211 5.539922 5.646273 4.817706 16 C 3.727139 2.456523 1.495622 2.471095 3.736905 17 H 1.062856 2.078565 3.300189 3.772724 3.355203 18 H 2.129909 1.069556 2.059588 3.265851 3.777626 19 H 3.779875 3.266915 2.059566 1.068791 2.129623 20 H 3.352163 3.769882 3.300862 2.083451 1.063002 21 H 3.106869 4.278341 4.701933 4.132793 2.895851 22 H 6.120305 6.951010 6.701644 5.508043 4.364779 23 H 5.141490 5.713960 5.245099 3.981297 3.039487 24 H 5.077811 5.850304 5.597212 4.434486 3.297924 25 H 6.542892 7.666685 7.823037 6.889989 5.587475 26 H 5.974203 7.214774 7.550676 6.740598 5.375797 27 H 5.912108 7.163557 7.609009 6.930456 5.618389 28 H 5.516209 6.283363 6.223454 5.365921 4.413069 29 H 4.620193 5.532038 5.827509 5.292815 4.321474 30 H 4.020665 4.627416 4.564220 3.857795 3.077134 31 H 5.551547 6.881085 7.860880 7.729788 6.593818 32 H 5.569505 6.905490 7.698653 7.362241 6.136650 33 H 5.458776 6.817259 7.561920 7.151971 5.878530 34 H 4.109197 5.194048 6.403304 6.706925 5.940046 35 H 4.131123 5.293773 6.289041 6.329965 5.419393 36 H 2.806822 3.791709 4.929477 5.261729 4.634478 37 H 2.869311 3.772688 4.816230 5.120903 4.525411 38 H 4.008184 5.074993 5.890711 5.832379 4.949022 39 H 4.288674 5.355952 6.450367 6.660270 5.865264 40 H 4.466369 3.324236 2.106750 2.546266 3.908644 41 H 4.002803 2.690871 2.109217 3.210256 4.376783 42 H 4.076619 2.804485 2.110226 3.096338 4.287442 6 7 8 9 10 6 C 0.000000 7 C 1.536615 0.000000 8 Si 2.906883 1.960212 0.000000 9 C 3.684169 3.184050 1.900110 0.000000 10 C 4.542182 3.203733 1.879590 2.990670 0.000000 11 C 3.472210 3.126892 1.882786 3.088217 3.074306 12 Si 2.929336 1.949163 3.295024 4.919605 3.750546 13 C 4.572276 3.217500 3.796682 5.417063 3.249013 14 C 3.662446 3.126856 4.887688 6.204749 5.364583 15 C 3.560471 3.151901 4.070493 5.861452 4.665480 16 C 4.294684 5.829134 6.834684 6.924774 8.662383 17 H 2.158607 2.830345 4.579193 5.738816 5.845829 18 H 3.393121 4.718231 6.215742 6.938479 7.804339 19 H 3.392809 4.693598 5.118334 4.681956 6.969542 20 H 2.152286 2.779281 2.837192 2.380824 4.620022 21 H 2.108784 1.097124 2.478928 3.197489 3.433492 22 H 4.717314 4.042749 2.465071 1.087646 2.896204 23 H 3.795234 3.712208 2.540656 1.087277 3.893992 24 H 3.710501 3.234100 2.535747 1.088318 3.493599 25 H 5.307381 4.103512 2.433696 3.018327 1.088900 26 H 4.831967 3.386828 2.510807 3.285304 1.087063 27 H 4.923405 3.563191 2.525835 3.968421 1.081507 28 H 4.453242 4.073075 2.472359 3.212945 3.282294 29 H 3.851532 3.400388 2.500966 4.040813 3.274158 30 H 3.140663 3.305594 2.514671 3.386675 4.038586 31 H 5.314192 4.081190 4.864909 6.474914 4.302695 32 H 5.024222 3.680275 3.768480 5.488565 2.950690 33 H 4.812936 3.337482 3.759389 5.106988 2.955228 34 H 4.564794 4.060378 5.716409 7.166887 6.043519 35 H 4.185289 3.444508 5.103997 6.243554 5.359813 36 H 3.379958 3.302200 5.224503 6.362919 6.007492 37 H 3.340761 3.423664 4.503318 6.148594 5.429795 38 H 3.869172 3.376573 3.738430 5.583349 4.242593 39 H 4.565736 4.083856 5.011069 6.840515 5.332191 40 H 4.760611 6.267271 7.017311 6.860116 8.884774 41 H 4.753098 6.274236 7.274898 7.565332 9.082641 42 H 4.752045 6.246242 7.436620 7.479532 9.216980 11 12 13 14 15 11 C 0.000000 12 Si 4.064897 0.000000 13 C 4.749242 1.881156 0.000000 14 C 5.819775 1.895674 2.976994 0.000000 15 C 3.944951 1.885977 3.040826 3.123914 0.000000 16 C 6.687463 6.880756 8.707755 6.954390 6.831815 17 H 4.900068 2.706896 4.571781 2.615295 2.859364 18 H 6.202771 5.089025 6.966933 4.852041 4.912492 19 H 5.165219 6.317844 7.888154 6.861755 6.636588 20 H 3.442806 4.673708 5.920516 5.583942 5.375933 21 H 4.012722 2.472678 3.436505 3.135924 4.037853 22 H 3.525658 5.598994 5.779516 6.969155 6.535151 23 H 3.129551 5.534330 6.254780 6.809500 6.247565 24 H 4.004176 5.023672 5.547035 6.020254 6.229136 25 H 3.301771 4.808469 4.280995 6.445034 5.578732 26 H 4.035964 3.865465 3.129889 5.199163 5.130575 27 H 3.256168 3.561122 2.758083 5.263183 4.211018 28 H 1.088293 5.047242 5.495034 6.835910 4.930064 29 H 1.086660 3.786354 4.364194 5.614079 3.282803 30 H 1.087557 4.403255 5.432165 5.989540 4.126825 31 H 5.737740 2.434393 1.089126 2.922765 3.367870 32 H 4.421094 2.515767 1.083790 3.923569 3.114861 33 H 5.057372 2.523521 1.085644 3.381892 3.996747 34 H 6.473936 2.480042 3.240148 1.089057 3.204769 35 H 6.318346 2.476330 3.018978 1.088951 4.027056 36 H 6.088117 2.574390 3.973500 1.084695 3.564472 37 H 4.182591 2.548279 4.026689 3.415528 1.085624 38 H 3.249861 2.492272 3.271198 4.065636 1.087358 39 H 4.907194 2.461364 3.159110 3.299210 1.088745 40 H 6.806850 7.524032 9.293395 7.753990 7.510567 41 H 6.898489 7.111963 8.967540 7.216033 6.780939 42 H 7.496164 7.233178 9.061674 7.032576 7.343751 16 17 18 19 20 16 C 0.000000 17 H 4.534993 0.000000 18 H 2.589536 2.413458 0.000000 19 H 2.618160 4.839769 4.113942 0.000000 20 H 4.554229 4.272093 4.837555 2.418854 0.000000 21 H 6.161401 3.341605 5.146137 4.926756 2.961770 22 H 7.974054 6.714575 8.003829 5.664237 3.441580 23 H 6.408954 5.931200 6.779308 4.011505 2.039229 24 H 6.872864 5.728472 6.896710 4.654073 2.413988 25 H 9.239899 6.781387 8.608253 7.346117 5.007242 26 H 9.026245 6.065224 8.103288 7.338328 4.944223 27 H 9.074517 5.893047 7.978724 7.600866 5.349592 28 H 7.441432 5.980932 7.187943 5.714649 4.018192 29 H 7.117633 4.828571 6.300190 5.921986 4.315969 30 H 5.761897 4.594101 5.507391 4.326468 3.025015 31 H 9.276120 4.909286 7.318120 8.690819 6.844452 32 H 9.156175 5.165539 7.502952 8.235312 6.215724 33 H 9.040909 5.115423 7.467692 8.000968 5.884974 34 H 7.618891 3.172687 5.311808 7.756625 6.568748 35 H 7.591385 3.514766 5.651792 7.300447 5.862895 36 H 6.122071 2.047559 3.989348 6.287364 5.348428 37 H 5.998348 2.311107 4.021220 6.120276 5.245082 38 H 7.185639 3.667023 5.545150 6.738035 5.361686 39 H 7.682794 3.539419 5.568154 7.669490 6.439173 40 H 1.077817 5.373677 3.620350 2.240108 4.528689 41 H 1.078917 4.670378 2.522420 3.440229 5.249560 42 H 1.079391 4.785862 2.735028 3.249795 5.106874 21 22 23 24 25 21 H 0.000000 22 H 4.021626 0.000000 23 H 3.864015 1.738169 0.000000 24 H 2.888303 1.744064 1.766735 0.000000 25 H 4.319836 2.555427 3.835236 3.665728 0.000000 26 H 3.278829 3.168582 4.322637 3.462259 1.748785 27 H 3.959368 3.916152 4.788817 4.511420 1.744698 28 H 4.848276 3.350430 3.151757 4.260799 3.142412 29 H 4.388270 4.429516 4.192678 4.897673 3.623559 30 H 4.224377 4.015568 3.122517 4.224112 4.296426 31 H 4.237520 6.851346 7.307849 6.544920 5.308144 32 H 4.086773 5.720863 6.295070 5.808683 3.857956 33 H 3.243391 5.370779 6.055218 5.101142 3.952220 34 H 4.179930 7.894485 7.771646 7.046966 7.129080 35 H 3.115896 6.933503 6.958967 5.915459 6.429531 36 H 3.277914 7.236990 6.839180 6.108376 7.057613 37 H 4.342421 6.933281 6.373525 6.498774 6.305205 38 H 4.365200 6.147563 5.928131 6.125185 5.023991 39 H 4.857809 7.458950 7.285618 7.182125 6.258557 40 H 6.580242 7.861500 6.205144 6.835030 9.352238 41 H 6.743253 8.602302 7.045824 7.622922 9.675031 42 H 6.427556 8.545698 7.040494 7.283600 9.849291 26 27 28 29 30 26 H 0.000000 27 H 1.755451 0.000000 28 H 4.305282 3.512933 0.000000 29 H 4.264201 3.088383 1.749141 0.000000 30 H 4.917979 4.278932 1.752112 1.754702 0.000000 31 H 4.106569 3.738168 6.508667 5.258545 6.371283 32 H 3.085907 2.152494 5.037898 3.892950 5.228831 33 H 2.489390 2.713344 5.710414 4.868669 5.792495 34 H 5.911194 5.769915 7.489583 6.107193 6.665279 35 H 4.976404 5.347782 7.271785 6.205761 6.582454 36 H 5.881860 6.024021 7.140319 5.984197 6.070639 37 H 5.928522 5.097994 5.208073 3.619554 4.077364 38 H 4.899981 3.701508 4.131375 2.405203 3.555745 39 H 5.721061 4.721223 5.832842 4.135207 5.153471 40 H 9.282029 9.376719 7.434982 7.355440 5.835659 41 H 9.524840 9.387778 7.663503 7.198186 5.933769 42 H 9.472824 9.652241 8.292097 7.923744 6.633405 31 32 33 34 35 31 H 0.000000 32 H 1.746459 0.000000 33 H 1.748223 1.757575 0.000000 34 H 2.839230 4.102390 3.820332 0.000000 35 H 2.917875 4.082330 3.086385 1.747706 0.000000 36 H 4.000484 4.881540 4.331960 1.751860 1.745954 37 H 4.329920 4.179850 4.921309 3.514631 4.435391 38 H 3.776508 2.995738 4.190551 4.212676 4.869398 39 H 3.142242 3.200204 4.216645 3.015466 4.185410 40 H 9.946461 9.686571 9.566588 8.482721 8.341953 41 H 9.483685 9.356229 9.416185 7.758729 7.966817 42 H 9.560437 9.615020 9.346090 7.687967 7.593350 36 37 38 39 40 36 H 0.000000 37 H 3.530510 0.000000 38 H 4.544994 1.749979 0.000000 39 H 3.863275 1.749691 1.747581 0.000000 40 H 6.973061 6.726468 7.747713 8.425435 0.000000 41 H 6.401031 5.845744 7.118656 7.562912 1.761034 42 H 6.101976 6.525273 7.819096 8.137258 1.766716 41 42 41 H 0.000000 42 H 1.774475 0.000000 Interatomic angles: C1-C2-N3=121.5738 C2-N3-C4=119.1908 N3-C4-C5=121.4439 C2-C1-C6=121.3432 C1-C6-C7=123.3933 C6-C7-Si8=111.8939 C7-Si8-C9=111.1299 C7-Si8-C10=113.0794 C9-Si8-C10=104.6028 C7-Si8-C11=108.8935 C9-Si8-C11=109.4439 C10-Si8-C11=109.5947 C6-C7-Si12=113.8341 Si8-C7-Si12=114.8847 C7-Si12-C13=114.2703 C7-Si12-C14=108.8236 C13-Si12-C14=104.0393 C7-Si12-C15=110.5296 C13-Si12-C15=107.6463 C14-Si12-C15=111.3943 C2-N3-C16=119.7376 C4-N3-C16=121.0517 C2-C1-H17=117.3082 C6-C1-H17=121.3448 C1-C2-H18=121.6725 N3-C2-H18=116.7525 N3-C4-H19=116.9562 C5-C4-H19=121.5983 C4-C5-H20=117.6485 C6-C7-H21=105.1661 Si8-C7-H21=104.8034 Si12-C7-H21=105.0591 Si8-C9-H22=108.0864 Si8-C9-H23=113.7233 H22-C9-H23=106.1049 Si8-C9-H24=113.2885 H22-C9-H24=106.5497 H23-C9-H24=108.5973 Si8-C10-H25=107.1102 Si8-C10-H26=112.8915 H25-C10-H26=106.9665 Si8-C10-H27=114.3662 H25-C10-H27=106.9997 H26-C10-H27=108.0933 Si8-C11-H28=109.7277 Si8-C11-H29=111.9437 H28-C11-H29=107.0701 Si8-C11-H30=112.9356 H28-C11-H30=107.2697 H29-C11-H30=107.6175 Si12-C13-H31=107.0482 Si12-C13-H32=113.344 H31-C13-H32=106.9772 Si12-C13-H33=113.8383 H31-C13-H33=107.0017 H32-C13-H33=108.2219 Si12-C14-H34=109.3926 Si12-C14-H35=109.1274 H34-C14-H35=106.7262 Si12-C14-H36=116.8489 H34-C14-H36=107.3974 H35-C14-H36=106.8806 Si12-C15-H37=115.4276 Si12-C15-H38=111.0349 H37-C15-H38=107.2853 Si12-C15-H39=108.6908 H37-C15-H39=107.1604 H38-C15-H39=106.8501 N3-C16-H40=108.8156 N3-C16-H41=108.9463 H40-C16-H41=109.4775 N3-C16-H42=108.9984 H40-C16-H42=109.9661 H41-C16-H42=110.6032 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.611807 -1.194127 -0.021419 2 6 0 -2.965344 -1.181250 0.146843 3 7 0 -3.678675 -0.049657 0.023785 4 6 0 -3.046478 1.091603 -0.288402 5 6 0 -1.693387 1.130655 -0.465922 6 6 0 -0.899823 -0.017330 -0.311064 7 6 0 0.611396 0.010366 -0.587897 8 14 0 1.439576 1.671599 0.042067 9 6 0 0.838837 3.163188 -0.970203 10 6 0 3.308472 1.685064 -0.157700 11 6 0 0.996440 1.924650 1.854380 12 14 0 1.539001 -1.620366 -0.059222 13 6 0 3.404435 -1.559662 -0.294209 14 6 0 0.979053 -3.036127 -1.188673 15 6 0 1.203748 -2.013586 1.754584 16 6 0 -5.163425 -0.085755 0.200142 17 1 0 -1.115876 -2.127965 0.086583 18 1 0 -3.511180 -2.071863 0.376673 19 1 0 -3.651233 1.965898 -0.398823 20 1 0 -1.258897 2.060306 -0.743304 21 1 0 0.702385 0.048595 -1.680573 22 1 0 1.639459 3.898963 -0.994984 23 1 0 -0.021327 3.667903 -0.537128 24 1 0 0.611796 2.917105 -2.005737 25 1 0 3.644679 2.701355 0.041854 26 1 0 3.627643 1.437774 -1.166998 27 1 0 3.835338 1.037058 0.529438 28 1 0 1.358464 2.894857 2.189069 29 1 0 1.455699 1.175106 2.493203 30 1 0 -0.075554 1.899835 2.036023 31 1 0 3.749991 -2.589488 -0.373215 32 1 0 3.928441 -1.113379 0.542960 33 1 0 3.716136 -1.049815 -1.200587 34 1 0 1.309590 -3.985406 -0.769554 35 1 0 1.466729 -2.934294 -2.156979 36 1 0 -0.085539 -3.118920 -1.379333 37 1 0 0.160956 -2.170596 2.012484 38 1 0 1.581280 -1.225051 2.401135 39 1 0 1.740604 -2.922981 2.019446 40 1 0 -5.535656 0.925522 0.221384 41 1 0 -5.393438 -0.573468 1.134644 42 1 0 -5.602546 -0.622844 -0.626776 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5557885 0.3079829 0.2283256 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1420.6958652465 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65585637 A.U. after 12 cycles Convg = 0.3351D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000171314 -0.006825378 -0.000496124 2 6 0.000007495 -0.000019113 0.000159918 3 7 0.000112498 0.000238690 -0.000035188 4 6 0.000070507 -0.000041650 -0.000024689 5 6 -0.000210585 -0.000632456 -0.000165640 6 6 0.000393736 0.012647347 0.000963362 7 6 -0.000129651 -0.008630427 -0.001100744 8 14 -0.000107819 -0.000178826 0.000298917 9 6 -0.000150969 0.000062901 -0.000143946 10 6 0.000201733 0.000209375 0.000074785 11 6 -0.000000786 0.000040755 0.000133255 12 14 -0.000902854 0.003364102 0.000743538 13 6 -0.000113203 0.000200635 0.000006963 14 6 0.000171872 0.000198344 -0.000055200 15 6 0.000080374 -0.000186559 -0.000361536 16 6 -0.000071264 -0.000247960 0.000051037 17 1 0.000240059 -0.000297914 0.000331101 18 1 0.000007711 -0.000006075 -0.000040929 19 1 -0.000020652 0.000051347 -0.000045002 20 1 0.000199105 -0.000303060 -0.000048552 21 1 0.000576406 0.000011622 0.000150304 22 1 0.000029906 0.000034147 -0.000062546 23 1 0.000141395 0.000191022 -0.000118413 24 1 -0.000117547 -0.000056319 0.000316775 25 1 0.000033397 0.000008277 -0.000023768 26 1 0.000000726 -0.000205510 0.000064065 27 1 -0.000170889 -0.000317498 0.000045626 28 1 0.000027665 0.000037413 -0.000033181 29 1 -0.000088780 -0.000004390 0.000103967 30 1 0.000120869 -0.000021165 -0.000048658 31 1 0.000007958 -0.000071485 -0.000077270 32 1 0.000152772 0.000209650 -0.000060862 33 1 -0.000160414 0.000043803 0.000033096 34 1 0.000047428 0.000067316 -0.000177383 35 1 0.000061920 0.000078999 0.000101224 36 1 -0.000267426 0.000300870 -0.000553391 37 1 0.000263473 0.000136822 0.000003807 38 1 -0.000193152 -0.000153340 0.000019378 39 1 -0.000029687 -0.000094835 0.000026210 40 1 -0.000093052 0.000135139 -0.000070767 41 1 -0.000006608 0.000001927 0.000011366 42 1 0.000057648 0.000023456 0.000105096 ------------------------------------------------------------------- Cartesian Forces: Max 0.012647347 RMS 0.001541849 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000103( 1) 3 N 2 -0.000084( 2) 1 -0.001005( 42) 4 C 3 0.000160( 3) 2 -0.000597( 43) 1 -0.004689( 82) 0 5 C 4 0.000214( 4) 3 -0.000008( 44) 2 -0.002014( 83) 0 6 C 1 -0.000362( 5) 2 -0.001435( 45) 3 -0.003664( 84) 0 7 C 6 0.000431( 6) 1 0.002278( 46) 2 -0.001251( 85) 0 8 Si 7 -0.000184( 7) 6 -0.002332( 47) 1 -0.001392( 86) 0 9 C 8 0.000009( 8) 7 -0.001019( 48) 6 -0.000495( 87) 0 10 C 8 -0.000154( 9) 7 0.000807( 49) 6 -0.001229( 88) 0 11 C 8 0.000003( 10) 7 -0.000003( 50) 6 -0.000849( 89) 0 12 Si 7 0.000237( 11) 6 0.003510( 51) 1 0.014112( 90) 0 13 C 12 0.000091( 12) 7 -0.000054( 52) 6 -0.001863( 91) 0 14 C 12 0.000333( 13) 7 0.000965( 53) 6 0.003639( 92) 0 15 C 12 0.000124( 14) 7 -0.000143( 54) 6 -0.000971( 93) 0 16 C 3 0.000099( 15) 2 -0.000125( 55) 1 0.000337( 94) 0 17 H 1 -0.000367( 16) 2 -0.000368( 56) 3 -0.000529( 95) 0 18 H 2 -0.000028( 17) 1 -0.000062( 57) 6 0.000010( 96) 0 19 H 4 -0.000041( 18) 3 0.000053( 58) 2 -0.000094( 97) 0 20 H 5 0.000187( 19) 4 -0.000069( 59) 3 0.000556( 98) 0 21 H 7 0.000105( 20) 6 -0.000333( 60) 1 0.001129( 99) 0 22 H 9 0.000059( 21) 8 0.000013( 61) 7 0.000098( 100) 0 23 H 9 -0.000115( 22) 8 0.000491( 62) 7 0.000001( 101) 0 24 H 9 -0.000023( 23) 8 -0.000081( 63) 7 0.000641( 102) 0 25 H 10 0.000033( 24) 8 0.000031( 64) 7 -0.000042( 103) 0 26 H 10 -0.000213( 25) 8 0.000051( 65) 7 -0.000024( 104) 0 27 H 10 0.000284( 26) 8 -0.000356( 66) 7 -0.000271( 105) 0 28 H 11 0.000013( 27) 8 -0.000114( 67) 7 -0.000007( 106) 0 29 H 11 0.000036( 28) 8 0.000069( 68) 7 -0.000243( 107) 0 30 H 11 -0.000053( 29) 8 0.000040( 69) 7 -0.000226( 108) 0 31 H 13 0.000004( 30) 12 0.000165( 70) 7 -0.000134( 109) 0 32 H 13 -0.000124( 31) 12 0.000256( 71) 7 -0.000376( 110) 0 33 H 13 -0.000080( 32) 12 -0.000017( 72) 7 -0.000280( 111) 0 34 H 14 -0.000015( 33) 12 -0.000025( 73) 7 -0.000378( 112) 0 35 H 14 0.000022( 34) 12 0.000077( 74) 7 -0.000264( 113) 0 36 H 14 -0.000427( 35) 12 0.001075( 75) 7 0.000193( 114) 0 37 H 15 -0.000054( 36) 12 -0.000445( 76) 7 -0.000363( 115) 0 38 H 15 -0.000005( 37) 12 0.000474( 77) 7 -0.000171( 116) 0 39 H 15 0.000027( 38) 12 0.000203( 78) 7 0.000018( 117) 0 40 H 16 -0.000131( 39) 3 -0.000051( 79) 2 0.000229( 118) 0 41 H 16 0.000006( 40) 3 0.000021( 80) 2 -0.000012( 119) 0 42 H 16 0.000033( 41) 3 0.000200( 81) 2 -0.000125( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.014112155 RMS 0.001576482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 34 out of a maximum of 130 on scan point 19 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 29 30 31 33 34 Eigenvalues --- -0.00133 0.00239 0.00339 0.00458 0.00687 Eigenvalues --- 0.00869 0.01621 0.02830 0.03650 0.04187 Eigenvalues --- 0.05097 0.07174 0.07730 0.07814 0.07874 Eigenvalues --- 0.08053 0.08254 0.08277 0.08326 0.08558 Eigenvalues --- 0.08908 0.09092 0.09420 0.09511 0.09915 Eigenvalues --- 0.10554 0.11659 0.13067 0.13749 0.15894 Eigenvalues --- 0.17159 0.17755 0.17887 0.18323 0.18751 Eigenvalues --- 0.18847 0.19552 0.19817 0.19976 0.20172 Eigenvalues --- 0.20652 0.21062 0.21809 0.22084 0.22828 Eigenvalues --- 0.23267 0.24467 0.26708 0.28429 0.29456 Eigenvalues --- 0.29997 0.30201 0.30298 0.30721 0.31220 Eigenvalues --- 0.31662 0.31744 0.31927 0.32386 0.32607 Eigenvalues --- 0.33118 0.33258 0.33374 0.33716 0.33922 Eigenvalues --- 0.34108 0.34224 0.34662 0.35114 0.35158 Eigenvalues --- 0.35591 0.36317 0.36407 0.37375 0.37620 Eigenvalues --- 0.38119 0.38356 0.38411 0.38421 0.38460 Eigenvalues --- 0.38490 0.38515 0.38542 0.38605 0.38623 Eigenvalues --- 0.38681 0.38835 0.39106 0.39289 0.39295 Eigenvalues --- 0.39520 0.39882 0.40189 0.40615 0.40801 Eigenvalues --- 0.41157 0.41235 0.41281 0.41316 0.41610 Eigenvalues --- 0.43075 0.43989 0.45941 0.47270 0.49120 Eigenvalues --- 0.51267 0.51785 0.53928 0.55994 0.56873 Eigenvalues --- 0.61606 0.68781 0.73287 0.78444 0.83782 Eigenvalues --- 1.09985 2.15358 3.50275 24.157591000.00000 RFO step: Lambda=-1.84040415D-03. Quartic linear search produced a step of 0.39928. Maximum step size ( 0.141) exceeded in Quadratic search. -- Step size scaled by 0.082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57762 -0.00010 0.00019 0.00062 0.00082 2.57843 r2 2.53849 -0.00008 -0.00027 -0.00047 -0.00074 2.53775 r3 2.53506 0.00016 0.00035 0.00052 0.00087 2.53592 r4 2.57994 0.00021 -0.00028 -0.00041 -0.00069 2.57925 r5 2.65617 -0.00036 -0.00014 -0.00091 -0.00105 2.65512 r6 2.90378 0.00043 -0.00043 0.00067 0.00024 2.90402 r7 3.70426 -0.00018 -0.00009 0.00065 0.00057 3.70483 r8 3.59069 0.00001 -0.00015 0.00001 -0.00015 3.59054 r9 3.55191 -0.00015 -0.00007 -0.00085 -0.00091 3.55100 r10 3.55795 0.00000 0.00015 0.00067 0.00082 3.55877 r11 3.68338 0.00024 -0.00092 -0.00257 -0.00350 3.67989 r12 3.55487 0.00009 0.00013 0.00065 0.00078 3.55565 r13 3.58230 0.00033 0.00070 0.00108 0.00178 3.58408 r14 3.56398 0.00012 -0.00026 -0.00023 -0.00049 3.56349 r15 2.82632 0.00010 -0.00001 0.00014 0.00013 2.82645 r16 2.00851 -0.00037 0.00026 -0.00022 0.00004 2.00855 r17 2.02117 -0.00003 -0.00004 -0.00005 -0.00009 2.02108 r18 2.01972 -0.00004 0.00008 0.00001 0.00009 2.01981 r19 2.00878 0.00019 0.00019 0.00073 0.00092 2.00970 r20 2.07326 0.00010 -0.00024 -0.00060 -0.00083 2.07243 r21 2.05535 0.00006 -0.00004 -0.00004 -0.00008 2.05527 r22 2.05466 -0.00012 0.00014 0.00007 0.00021 2.05487 r23 2.05662 -0.00002 -0.00003 0.00003 0.00000 2.05662 r24 2.05772 0.00003 0.00005 0.00018 0.00023 2.05796 r25 2.05425 -0.00021 -0.00009 -0.00059 -0.00068 2.05357 r26 2.04375 0.00028 0.00020 0.00047 0.00067 2.04442 r27 2.05658 0.00001 0.00004 0.00010 0.00013 2.05671 r28 2.05349 0.00004 -0.00004 0.00020 0.00016 2.05365 r29 2.05518 -0.00005 -0.00011 -0.00031 -0.00042 2.05476 r30 2.05815 0.00000 -0.00003 0.00000 -0.00004 2.05811 r31 2.04807 -0.00012 -0.00007 -0.00027 -0.00034 2.04772 r32 2.05157 -0.00008 0.00013 0.00013 0.00026 2.05183 r33 2.05802 -0.00001 0.00003 0.00006 0.00009 2.05811 r34 2.05782 0.00002 -0.00015 0.00008 -0.00007 2.05775 r35 2.04978 -0.00043 0.00017 -0.00039 -0.00022 2.04956 r36 2.05153 -0.00005 0.00009 0.00005 0.00015 2.05168 r37 2.05481 0.00000 0.00010 0.00038 0.00048 2.05529 r38 2.05743 0.00003 -0.00001 -0.00011 -0.00011 2.05732 r39 2.03678 -0.00013 0.00015 -0.00003 0.00012 2.03690 r40 2.03886 0.00001 -0.00011 -0.00021 -0.00032 2.03854 r41 2.03975 0.00003 0.00001 0.00017 0.00018 2.03994 a1 2.12186 -0.00100 0.00000 0.00033 0.00033 2.12220 a2 2.08027 -0.00060 0.00011 0.00019 0.00030 2.08057 a3 2.11960 -0.00001 -0.00005 -0.00046 -0.00052 2.11908 a4 2.11784 -0.00143 -0.00011 -0.00056 -0.00068 2.11716 a5 2.15362 0.00228 -0.00015 0.00398 0.00384 2.15746 a6 1.95292 -0.00233 -0.00167 -0.00890 -0.01058 1.94234 a7 1.93958 -0.00102 -0.00238 -0.00558 -0.00796 1.93162 a8 1.97361 0.00081 0.00113 0.00723 0.00837 1.98197 a9 1.90055 0.00000 0.00050 -0.00192 -0.00142 1.89913 a10 1.98678 0.00351 -0.00007 0.00195 0.00189 1.98867 a11 1.99439 -0.00005 -0.00090 0.00046 -0.00044 1.99396 a12 1.89933 0.00096 0.00021 -0.00071 -0.00050 1.89883 a13 1.92911 -0.00014 -0.00117 -0.00112 -0.00229 1.92682 a14 2.08982 -0.00013 0.00093 0.00061 0.00154 2.09136 a15 2.04741 -0.00037 0.00019 -0.00050 -0.00031 2.04711 a16 2.12359 -0.00006 -0.00012 -0.00042 -0.00053 2.12305 a17 2.04127 0.00005 -0.00020 -0.00006 -0.00026 2.04101 a18 2.05335 -0.00007 0.00029 0.00023 0.00052 2.05387 a19 1.83549 -0.00033 0.00047 0.00111 0.00158 1.83708 a20 1.88646 0.00001 0.00123 0.00222 0.00344 1.88991 a21 1.98485 0.00049 -0.00096 -0.00020 -0.00116 1.98369 a22 1.97726 -0.00008 -0.00018 -0.00107 -0.00125 1.97601 a23 1.86943 0.00003 -0.00019 -0.00153 -0.00172 1.86770 a24 1.97033 0.00005 0.00050 0.00235 0.00285 1.97318 a25 1.99607 -0.00036 -0.00042 -0.00148 -0.00191 1.99416 a26 1.91511 -0.00011 -0.00045 -0.00096 -0.00141 1.91370 a27 1.95379 0.00007 -0.00042 -0.00109 -0.00151 1.95227 a28 1.97110 0.00004 0.00098 0.00247 0.00345 1.97455 a29 1.86834 0.00017 0.00058 0.00066 0.00124 1.86958 a30 1.97823 0.00026 -0.00029 0.00173 0.00144 1.97966 a31 1.98685 -0.00002 -0.00018 -0.00175 -0.00193 1.98492 a32 1.90926 -0.00003 0.00121 0.00227 0.00348 1.91274 a33 1.90463 0.00008 0.00061 -0.00430 -0.00369 1.90094 a34 2.03940 0.00108 -0.00222 0.00258 0.00037 2.03977 a35 2.01459 -0.00044 -0.00001 -0.00065 -0.00065 2.01394 a36 1.93792 0.00047 -0.00090 -0.00016 -0.00107 1.93686 a37 1.89701 0.00020 0.00058 0.00075 0.00133 1.89835 a38 1.89919 -0.00005 0.00015 -0.00021 -0.00006 1.89913 a39 1.90147 0.00002 -0.00012 -0.00013 -0.00026 1.90122 a40 1.90238 0.00020 -0.00010 0.00035 0.00025 1.90263 d1 0.01468 -0.00469 0.00067 -0.00132 -0.00065 0.01404 d2 -0.01539 -0.00201 -0.00055 0.00008 -0.00046 -0.01585 d3 0.01760 -0.00366 0.00068 0.00094 0.00162 0.01922 d4 3.20403 -0.00125 0.00141 0.00369 0.00510 3.20913 d6 5.11012 -0.00049 -0.01279 -0.03338 -0.04617 5.06395 d7 3.06304 -0.00123 -0.01442 -0.03804 -0.05246 3.01058 d8 0.93230 -0.00085 -0.01295 -0.03457 -0.04752 0.88478 d10 3.20416 -0.00186 -0.00477 -0.00594 -0.01070 3.19346 d11 1.18349 0.00364 -0.00640 -0.00012 -0.00651 1.17698 d12 5.32641 -0.00097 -0.00389 -0.00425 -0.00815 5.31827 d13 3.12832 0.00034 -0.00388 -0.00566 -0.00954 3.11878 d14 3.14701 -0.00053 0.00001 -0.00293 -0.00292 3.14409 d15 3.15206 0.00001 0.00037 0.00139 0.00175 3.15382 d16 3.11832 -0.00009 -0.00063 -0.00019 -0.00083 3.11749 d17 3.10733 0.00056 -0.00068 0.00058 -0.00009 3.10724 d18 8.01906 0.00113 0.00073 0.00575 0.00648 8.02554 d19 3.67151 0.00010 0.00667 0.01357 0.02023 3.69174 d20 1.62016 0.00000 0.00615 0.01215 0.01830 1.63846 d21 5.72798 0.00064 0.00750 0.01524 0.02274 5.75072 d22 2.96119 -0.00004 0.00281 0.01298 0.01578 2.97698 d23 0.91081 -0.00002 0.00249 0.01213 0.01463 0.92544 d24 5.02723 -0.00027 0.00245 0.01068 0.01314 5.04037 d25 3.24755 -0.00001 -0.00097 -0.00414 -0.00512 3.24243 d26 1.17533 -0.00024 -0.00025 -0.00276 -0.00301 1.17232 d27 5.33525 -0.00023 -0.00062 -0.00354 -0.00416 5.33109 d28 3.54414 -0.00013 0.01050 0.01789 0.02839 3.57253 d29 1.48973 -0.00038 0.00997 0.01584 0.02581 1.51554 d30 5.60407 -0.00028 0.01080 0.01669 0.02749 5.63155 d31 3.36342 -0.00038 0.01633 0.04209 0.05842 3.42184 d32 1.33143 -0.00026 0.01517 0.04401 0.05918 1.39061 d33 5.49692 0.00019 0.01616 0.04811 0.06427 5.56118 d34 1.04804 -0.00036 -0.00604 -0.00871 -0.01475 1.03329 d35 -1.08764 -0.00017 -0.00549 -0.00757 -0.01305 -1.10069 d36 3.14906 0.00002 -0.00547 -0.00765 -0.01312 3.13594 d37 -3.29707 0.00023 -0.02073 -0.05219 -0.07292 -3.36999 d38 0.90392 -0.00001 -0.02000 -0.05085 -0.07084 0.83307 d39 -1.20401 -0.00013 -0.01938 -0.05065 -0.07003 -1.27404 d5 9.99509 -0.00139 0.00178 0.00536 0.00714 10.00223 d9 6.02139 0.01411 0.00000 0.00000 0.00000 6.02139 Item Value Threshold Converged? Maximum Force 0.004689 0.002500 NO RMS Force 0.000912 0.001667 YES Maximum Displacement 0.072924 0.010000 NO RMS Displacement 0.018028 0.006667 NO Predicted change in Energy=-1.654501D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.364448( 1) 3 3 N 2 1.342919( 2) 1 121.593( 42) 4 4 C 3 1.341953( 3) 2 119.208( 43) 1 0.804( 82) 0 5 5 C 4 1.364878( 4) 3 121.414( 44) 2 -0.908( 83) 0 6 6 C 1 1.405029( 5) 2 121.305( 45) 3 1.101( 84) 0 7 7 C 6 1.536740( 6) 1 123.613( 46) 2 183.869( 85) 0 8 8 Si 7 1.960513( 7) 6 111.288( 47) 1 573.086( 86) 0 9 9 C 8 1.900032( 8) 7 110.674( 48) 6 290.143( 87) 0 10 10 C 8 1.879107( 9) 7 113.559( 49) 6 172.493( 88) 0 11 11 C 8 1.883219( 10) 7 108.812( 50) 6 50.694( 89) 0 12 12 Si 7 1.947314( 11) 6 113.942( 51) 1 345.000( 90) 0 13 13 C 12 1.881567( 12) 7 114.245( 52) 6 182.972( 91) 0 14 14 C 12 1.896613( 13) 7 108.795( 53) 6 67.436( 92) 0 15 15 C 12 1.885717( 14) 7 110.399( 54) 6 304.714( 93) 0 16 16 C 3 1.495692( 15) 2 119.826( 55) 1 178.693( 94) 0 17 17 H 1 1.062876( 16) 2 117.291( 56) 3 180.143( 95) 0 18 18 H 2 1.069508( 17) 1 121.642( 57) 6 180.700( 96) 0 19 19 H 4 1.068837( 18) 3 116.942( 58) 2 178.619( 97) 0 20 20 H 5 1.063487( 19) 4 117.678( 59) 3 178.032( 98) 0 21 21 H 7 1.096683( 20) 6 105.257( 60) 1 459.830( 99) 0 22 22 H 9 1.087604( 21) 8 108.284( 61) 7 211.521(100) 0 23 23 H 9 1.087389( 22) 8 113.657( 62) 7 93.877(101) 0 24 24 H 9 1.088317( 23) 8 113.217( 63) 7 329.492(102) 0 25 25 H 10 1.089024( 24) 8 107.011( 64) 7 170.568(103) 0 26 26 H 10 1.086704( 25) 8 113.055( 65) 7 53.024(104) 0 27 27 H 10 1.081862( 26) 8 114.257( 66) 7 288.792(105) 0 28 28 H 11 1.088364( 27) 8 109.647( 67) 7 185.778(106) 0 29 29 H 11 1.086746( 28) 8 111.857( 68) 7 67.169(107) 0 30 30 H 11 1.087334( 29) 8 113.133( 69) 7 305.449(108) 0 31 31 H 13 1.089106( 30) 12 107.119( 70) 7 204.691(109) 0 32 32 H 13 1.083609( 31) 12 113.426( 71) 7 86.834(110) 0 33 33 H 13 1.085782( 32) 12 113.728( 72) 7 322.664(111) 0 34 34 H 14 1.089105( 33) 12 109.592( 73) 7 196.057(112) 0 35 35 H 14 1.088914( 34) 12 108.916( 74) 7 79.676(113) 0 36 36 H 14 1.084580( 35) 12 116.870( 75) 7 318.632(114) 0 37 37 H 15 1.085701( 36) 12 115.390( 76) 7 59.203(115) 0 38 38 H 15 1.087611( 37) 12 110.974( 77) 7 -63.065(116) 0 39 39 H 15 1.088685( 38) 12 108.767( 78) 7 179.676(117) 0 40 40 H 16 1.077883( 39) 3 108.812( 79) 2 -193.086(118) 0 41 41 H 16 1.078748( 40) 3 108.932( 80) 2 47.732(119) 0 42 42 H 16 1.079489( 41) 3 109.013( 81) 2 -72.997(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.364448 3 7 0 1.143888 0.000000 2.067976 4 6 0 2.315256 0.016441 1.413404 5 6 0 2.368151 0.014671 0.049552 6 6 0 1.200260 -0.023070 -0.730035 7 6 0 1.265326 0.062058 -2.263035 8 14 0 2.768301 -0.979126 -2.970573 9 6 0 4.422337 -0.156001 -2.527004 10 6 0 2.778793 -1.104092 -4.845490 11 6 0 2.705977 -2.711935 -2.235724 12 14 0 -0.441234 -0.256157 -3.145317 13 6 0 -0.353999 -0.241200 -5.024801 14 6 0 -1.618013 1.173022 -2.733272 15 6 0 -1.156504 -1.917818 -2.613150 16 6 0 1.097946 0.029597 3.562669 17 1 0 -0.944566 0.002359 -0.487334 18 1 0 -0.910495 0.006368 1.925524 19 1 0 3.202527 0.038810 2.008940 20 1 0 3.327230 0.060631 -0.407676 21 1 0 1.514278 1.107060 -2.483733 22 1 0 5.132839 -0.367213 -3.322906 23 1 0 4.869601 -0.539987 -1.613261 24 1 0 4.355243 0.927490 -2.449683 25 1 0 3.731414 -1.548646 -5.129848 26 1 0 2.720500 -0.136556 -5.336818 27 1 0 2.000980 -1.735929 -5.253185 28 1 0 3.590069 -3.269832 -2.538494 29 1 0 1.841586 -3.269357 -2.586619 30 1 0 2.679712 -2.714270 -1.148710 31 1 0 -1.347382 0.015926 -5.389808 32 1 0 -0.098449 -1.203748 -5.451887 33 1 0 0.332069 0.499414 -5.424455 34 1 0 -2.640889 0.883787 -2.970373 35 1 0 -1.377646 2.022992 -3.370066 36 1 0 -1.609944 1.535480 -1.711082 37 1 0 -1.334712 -2.028242 -1.547883 38 1 0 -0.508738 -2.736308 -2.918716 39 1 0 -2.110519 -2.065791 -3.116334 40 1 0 2.077778 -0.205753 3.945255 41 1 0 0.392224 -0.710588 3.905858 42 1 0 0.800526 1.015676 3.885912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364448 0.000000 3 N 2.363262 1.342919 0.000000 4 C 2.712636 2.315832 1.341953 0.000000 5 C 2.368714 2.708746 2.360735 1.364878 0.000000 6 C 1.405029 2.414128 2.798674 2.416425 1.404688 7 C 2.593497 3.842335 4.333158 3.823695 2.562524 8 Si 4.176899 5.235894 5.383715 4.518369 3.204514 9 C 5.095798 5.892776 5.646806 4.471728 3.299615 10 C 5.693811 6.892318 7.189434 6.375282 5.038026 11 C 4.435692 5.257199 5.321330 4.573056 3.573653 12 Si 3.186428 4.538533 5.454966 5.334275 4.263002 13 C 5.043026 6.403592 7.253229 6.974366 5.764081 14 C 3.385960 4.559085 5.661807 5.831227 4.997538 15 C 3.441523 4.564736 5.557227 5.657528 4.821586 16 C 3.728133 2.457344 1.495692 2.470092 3.735724 17 H 1.062876 2.078776 3.300191 3.773519 3.355964 18 H 2.129949 1.069508 2.059326 3.266166 3.777414 19 H 3.780678 3.266964 2.059851 1.068837 2.129781 20 H 3.352661 3.770220 3.301441 2.083837 1.063487 21 H 3.112482 4.281018 4.699024 4.125372 2.887897 22 H 6.125568 6.960759 6.716263 5.524364 4.377535 23 H 5.158218 5.733354 5.265361 3.999374 3.054480 24 H 5.082256 5.863103 5.619812 4.462623 3.320837 25 H 6.529709 7.648375 7.803991 6.875256 5.579304 26 H 5.991777 7.233722 7.572009 6.764106 5.400000 27 H 5.883309 7.128144 7.572810 6.900216 5.596288 28 H 5.479447 6.230036 6.155905 5.295492 4.356492 29 H 4.557492 5.448951 5.730683 5.198174 4.243996 30 H 3.983422 4.567721 4.480300 3.762185 2.996668 31 H 5.555693 6.887355 7.862902 7.726488 6.587247 32 H 5.584064 6.922509 7.716266 7.378825 6.150975 33 H 5.457508 6.815342 7.552813 7.136008 5.860491 34 H 4.071670 5.152286 6.363221 6.673318 5.913188 35 H 4.165063 5.329731 6.326368 6.367524 5.455102 36 H 2.806674 3.795853 4.921643 5.241859 4.608463 37 H 2.879437 3.791687 4.830285 5.125643 4.520672 38 H 4.033001 5.108002 5.923314 5.858313 4.965379 39 H 4.293405 5.366488 6.460320 6.666462 5.865973 40 H 4.463691 3.319648 2.106813 2.552653 3.912723 41 H 3.989298 2.667871 2.108967 3.230936 4.393333 42 H 4.095455 2.833764 2.110541 3.066948 4.263462 6 7 8 9 10 6 C 0.000000 7 C 1.536740 0.000000 8 Si 2.897034 1.960513 0.000000 9 C 3.691687 3.175524 1.900032 0.000000 10 C 4.538430 3.212408 1.879107 2.995912 0.000000 11 C 3.429909 3.125901 1.883219 3.092496 3.066160 12 Si 2.929577 1.947314 3.294592 4.903741 3.738738 13 C 4.572561 3.215825 3.809613 5.390699 3.254401 14 C 3.658724 3.125541 4.891606 6.188270 5.383179 15 C 3.562377 3.147658 4.051295 5.851059 4.596962 16 C 4.294246 5.828199 6.818421 6.940472 8.649141 17 H 2.158664 2.835543 4.573311 5.743604 5.837908 18 H 3.392366 4.720310 6.202944 6.949135 7.790418 19 H 3.393359 4.690742 5.101009 4.701136 6.961968 20 H 2.152887 2.773771 2.821690 2.395358 4.620775 21 H 2.109800 1.096683 2.482290 3.170805 3.473628 22 H 4.722986 4.033021 2.467715 1.087604 2.898756 23 H 3.809377 3.711531 2.539802 1.087389 3.890629 24 H 3.716810 3.214249 2.534738 1.088317 3.514600 25 H 5.300233 4.110301 2.431955 3.031770 1.089024 26 H 4.852469 3.406628 2.512235 3.285069 1.086704 27 H 4.902440 3.565801 2.524252 3.973815 1.081862 28 H 4.418503 4.072075 2.471705 3.223157 3.266623 29 H 3.794282 3.396337 2.500275 4.044355 3.266379 30 H 3.099455 3.309109 2.517490 3.388389 4.033445 31 H 5.310883 4.074933 4.876646 6.443203 4.309993 32 H 5.037513 3.692008 3.798109 5.485455 2.942137 33 H 4.802533 3.325180 3.760697 5.055203 2.982095 34 H 4.538274 4.053897 5.720995 7.153104 6.069653 35 H 4.219210 3.472187 5.134315 6.252885 5.406618 36 H 3.359878 3.277621 5.203710 6.317852 6.004404 37 H 3.334017 3.411890 4.467595 6.132502 5.352494 38 H 3.882352 3.377583 3.718785 5.579151 4.145413 39 H 4.563813 4.080710 5.000498 6.831751 5.274488 40 H 4.760436 6.266951 6.993112 6.884009 8.864291 41 H 4.755744 6.278099 7.280327 7.611248 9.079463 42 H 4.748236 6.239790 7.406940 7.457603 9.200236 11 12 13 14 15 11 C 0.000000 12 Si 4.094282 0.000000 13 C 4.821508 1.881567 0.000000 14 C 5.834152 1.896613 2.974703 0.000000 15 C 3.961292 1.885717 3.044851 3.127412 0.000000 16 C 6.612347 6.888237 8.713559 6.951455 6.856801 17 H 4.873472 2.717544 4.582215 2.620728 2.872471 18 H 6.146872 5.099270 6.976961 4.854487 4.935846 19 H 5.082355 6.319048 7.886748 6.856575 6.647801 20 H 3.378585 4.668657 5.912731 5.576848 5.374221 21 H 4.008289 2.473880 3.430057 3.142907 4.037290 22 H 3.545327 5.578008 5.746105 6.949388 6.516439 23 H 3.128272 5.534683 6.246109 6.802790 6.261960 24 H 4.001409 4.989100 5.493089 5.985022 6.204987 25 H 3.283400 4.797904 4.290810 6.462772 5.510154 26 H 4.031075 3.848836 3.092063 5.226484 5.061859 27 H 3.248796 3.549259 2.798625 5.282903 4.119779 28 H 1.088364 5.069701 5.559677 6.848430 4.935937 29 H 1.086746 3.821359 4.464870 5.632501 3.288755 30 H 1.087334 4.446241 5.508499 6.007688 4.182759 31 H 5.815426 2.435749 1.089106 2.910205 3.389045 32 H 4.525830 2.517081 1.083609 3.917777 3.112524 33 H 5.110401 2.522569 1.085782 3.391022 3.995284 34 H 6.485207 2.483659 3.273550 1.089105 3.190611 35 H 6.354702 2.474248 2.985392 1.088914 4.018931 36 H 6.078072 2.575437 3.964180 1.084580 3.597861 37 H 4.155446 2.547623 4.030419 3.425419 1.085701 38 H 3.286558 2.491395 3.268807 4.067891 1.087611 39 H 4.938787 2.462139 3.171237 3.298365 1.088685 40 H 6.699261 7.524904 9.293907 7.756456 7.510288 41 H 6.861332 7.114789 8.974064 7.187982 6.808335 42 H 7.416216 7.252428 9.072677 7.048949 7.394130 16 17 18 19 20 16 C 0.000000 17 H 4.535982 0.000000 18 H 2.591259 2.413102 0.000000 19 H 2.615993 4.840568 4.113995 0.000000 20 H 4.553494 4.272937 4.837880 2.419930 0.000000 21 H 6.155748 3.354383 5.150980 4.916854 2.948189 22 H 7.990554 6.716540 8.012956 5.685028 3.455697 23 H 6.429623 5.946965 6.799339 4.029204 2.047702 24 H 6.896708 5.726662 6.907887 4.690184 2.445005 25 H 9.218777 6.769294 8.587413 7.332260 5.005201 26 H 9.047715 6.080255 8.120724 7.363644 4.970255 27 H 9.036141 5.866108 7.940161 7.571781 5.335309 28 H 7.370285 5.956291 7.135546 5.637061 3.962505 29 H 7.017823 4.782653 6.218019 5.823683 4.247793 30 H 5.676961 4.577432 5.453657 4.221793 2.944229 31 H 9.280445 4.919013 7.328372 8.685831 6.831957 32 H 9.176858 5.178552 7.519973 8.252535 6.227198 33 H 9.031926 5.123673 7.470559 7.981669 5.859316 34 H 7.575564 3.133673 5.266302 7.723539 6.547018 35 H 7.626598 3.546923 5.685796 7.338165 5.895971 36 H 6.116600 2.071411 4.006534 6.264060 5.315048 37 H 6.022480 2.323858 4.047734 6.124559 5.234230 38 H 7.227726 3.688070 5.581249 6.764359 5.370553 39 H 7.700259 3.542363 5.581598 7.676343 6.436429 40 H 1.077883 5.368959 3.613044 2.252596 4.536530 41 H 1.078748 4.647089 2.476454 3.472419 5.274051 42 H 1.079489 4.816372 2.790953 3.201077 5.072597 21 22 23 24 25 21 H 0.000000 22 H 3.996459 0.000000 23 H 3.837796 1.738398 0.000000 24 H 2.846838 1.744543 1.765689 0.000000 25 H 4.355501 2.573872 3.831350 3.701850 0.000000 26 H 3.337910 3.150941 4.318132 3.484268 1.748937 27 H 3.998666 3.925290 4.786262 4.527248 1.744904 28 H 4.844490 3.379443 3.153618 4.267422 3.114093 29 H 4.389845 4.449371 4.191152 4.893950 3.605594 30 H 4.212254 4.031580 3.120726 4.214541 4.279512 31 H 4.221960 6.812646 7.295356 6.480371 5.320679 32 H 4.092758 5.709530 6.313251 5.778475 3.858823 33 H 3.227181 5.311774 6.016206 5.021796 3.979558 34 H 4.189520 7.881633 7.763784 7.015617 7.154461 35 H 3.160339 6.935541 6.977343 5.908743 6.477339 36 H 3.246736 7.189113 6.804530 6.041410 7.051943 37 H 4.338511 6.909337 6.380648 6.474966 6.223031 38 H 4.365006 6.132159 5.954373 6.107513 4.927325 39 H 4.858634 7.442720 7.301327 7.156133 6.200796 40 H 6.585810 7.885787 6.229213 6.882320 9.321769 41 H 6.737189 8.651379 7.108915 7.666924 9.669359 42 H 6.410161 8.523401 7.015580 7.265229 9.820885 26 27 28 29 30 26 H 0.000000 27 H 1.755761 0.000000 28 H 4.290009 3.499658 0.000000 29 H 4.260343 3.080159 1.749145 0.000000 30 H 4.917979 4.273704 1.751827 1.754468 0.000000 31 H 4.071083 3.781427 6.580624 5.368470 6.454329 32 H 3.016390 2.174925 5.134367 4.029918 5.340149 33 H 2.473204 2.794880 5.757651 4.953341 5.841334 34 H 5.948584 5.798370 7.500927 6.122782 6.676321 35 H 5.032550 5.393583 7.306414 6.243893 6.621044 36 H 5.890196 6.023901 7.128517 5.980475 6.064469 37 H 5.863382 4.994152 5.174584 3.564858 4.092135 38 H 4.799364 3.570600 4.150835 2.432787 3.646864 39 H 5.656080 4.645360 5.854940 4.165130 5.219041 40 H 9.304556 9.325162 7.329025 7.218506 5.709944 41 H 9.548687 9.355612 7.635811 7.127426 5.898813 42 H 9.490663 9.619538 8.210975 7.831920 6.541502 31 32 33 34 35 31 H 0.000000 32 H 1.746795 0.000000 33 H 1.748004 1.756946 0.000000 34 H 2.877500 4.120645 3.874111 0.000000 35 H 2.847558 4.047490 3.076512 1.747377 0.000000 36 H 3.988861 4.876640 4.316710 1.753102 1.744666 37 H 4.351916 4.177246 4.918843 3.494208 4.442375 38 H 3.792678 2.988985 4.177987 4.201646 4.858977 39 H 3.175627 3.200993 4.227758 3.000435 4.161687 40 H 9.946068 9.697332 9.556999 8.442679 8.391733 41 H 9.484906 9.383568 9.408637 7.682731 7.971447 42 H 9.573504 9.639943 9.336429 7.672638 7.642535 36 37 38 39 40 36 H 0.000000 37 H 3.578058 0.000000 38 H 4.573752 1.750078 0.000000 39 H 3.898008 1.750236 1.747670 0.000000 40 H 6.973186 6.718714 7.759373 8.418291 0.000000 41 H 6.372088 5.870417 7.175659 7.577036 1.759972 42 H 6.116118 6.584132 7.880007 8.185418 1.768271 41 42 41 H 0.000000 42 H 1.774006 0.000000 Interatomic angles: C1-C2-N3=121.5929 C2-N3-C4=119.2078 N3-C4-C5=121.4142 C2-C1-C6=121.3046 C1-C6-C7=123.6131 C6-C7-Si8=111.288 C7-Si8-C9=110.6737 C7-Si8-C10=113.5587 C9-Si8-C10=104.8852 C7-Si8-C11=108.8121 C9-Si8-C11=109.6534 C10-Si8-C11=109.1676 C6-C7-Si12=113.9423 Si8-C7-Si12=114.9322 C7-Si12-C13=114.2454 C7-Si12-C14=108.795 C13-Si12-C14=103.8741 C7-Si12-C15=110.3985 C13-Si12-C15=107.8477 C14-Si12-C15=111.5523 C2-N3-C16=119.8259 C4-N3-C16=120.9319 C2-C1-H17=117.2907 C6-C1-H17=121.3976 C1-C2-H18=121.6421 N3-C2-H18=116.7639 N3-C4-H19=116.9415 C5-C4-H19=121.6426 C4-C5-H20=117.6781 C6-C7-H21=105.2569 Si8-C7-H21=105.0343 Si12-C7-H21=105.2763 Si8-C9-H22=108.2838 Si8-C9-H23=113.6568 H22-C9-H23=106.1201 Si8-C9-H24=113.2169 H22-C9-H24=106.5949 H23-C9-H24=108.4947 Si8-C10-H25=107.0114 Si8-C10-H26=113.0546 H25-C10-H26=106.9967 Si8-C10-H27=114.257 H25-C10-H27=106.9837 H26-C10-H27=108.1216 Si8-C11-H28=109.6471 Si8-C11-H29=111.857 H28-C11-H29=107.0591 Si8-C11-H30=113.1332 H28-C11-H30=107.2551 H29-C11-H30=107.6064 Si12-C13-H31=107.1193 Si12-C13-H32=113.4263 H31-C13-H32=107.0212 Si12-C13-H33=113.7276 H31-C13-H33=106.9738 H32-C13-H33=108.1684 Si12-C14-H34=109.5918 Si12-C14-H35=108.9159 H34-C14-H35=106.6964 Si12-C14-H36=116.87 H34-C14-H36=107.5128 H35-C14-H36=106.7775 Si12-C15-H37=115.3902 Si12-C15-H38=110.9738 H37-C15-H38=107.2705 Si12-C15-H39=108.7672 H37-C15-H39=107.2076 H38-C15-H39=106.8443 N3-C16-H40=108.8119 N3-C16-H41=108.9317 H40-C16-H41=109.3876 N3-C16-H42=109.0128 H40-C16-H42=110.0978 H41-C16-H42=110.565 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.603024 -1.204409 -0.006283 2 6 0 -2.956922 -1.193319 0.162698 3 7 0 -3.673543 -0.065638 0.027711 4 6 0 -3.045033 1.074757 -0.296806 5 6 0 -1.692365 1.115897 -0.474261 6 6 0 -0.895240 -0.028597 -0.307307 7 6 0 0.614378 0.006188 -0.592637 8 14 0 1.420214 1.677305 0.041090 9 6 0 0.851992 3.142996 -1.026148 10 6 0 3.295842 1.696684 -0.071541 11 6 0 0.905279 1.959493 1.830427 12 14 0 1.556643 -1.612883 -0.060869 13 6 0 3.418341 -1.545508 -0.325130 14 6 0 0.990987 -3.041991 -1.172096 15 6 0 1.244646 -1.986623 1.760917 16 6 0 -5.159577 -0.104312 0.192942 17 1 0 -1.104445 -2.135291 0.114479 18 1 0 -3.499693 -2.083042 0.402785 19 1 0 -3.653091 1.945507 -0.417106 20 1 0 -1.259865 2.043930 -0.761842 21 1 0 0.700748 0.045132 -1.685219 22 1 0 1.656218 3.874529 -1.057145 23 1 0 -0.014683 3.663868 -0.626169 24 1 0 0.643032 2.866880 -2.057908 25 1 0 3.617270 2.715281 0.140869 26 1 0 3.665259 1.447153 -1.062597 27 1 0 3.790733 1.053473 0.643852 28 1 0 1.260034 2.932791 2.164159 29 1 0 1.336055 1.217338 2.497251 30 1 0 -0.172618 1.943021 1.972421 31 1 0 3.764980 -2.572875 -0.427656 32 1 0 3.956427 -1.110937 0.509028 33 1 0 3.712657 -1.020022 -1.228547 34 1 0 1.278418 -3.990880 -0.721382 35 1 0 1.514375 -2.976880 -2.124755 36 1 0 -0.068031 -3.096332 -1.399783 37 1 0 0.204090 -2.131259 2.034905 38 1 0 1.638070 -1.194411 2.393780 39 1 0 1.777604 -2.897635 2.027843 40 1 0 -5.526119 0.905667 0.279087 41 1 0 -5.397599 -0.649618 1.092766 42 1 0 -5.596839 -0.585375 -0.668845 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5564178 0.3084000 0.2287434 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1421.2975412954 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65598285 A.U. after 12 cycles Convg = 0.4739D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000188963 -0.007600260 -0.000585913 2 6 -0.000000690 -0.000108230 0.000160477 3 7 0.000018065 0.000540216 0.000012941 4 6 0.000089992 -0.000102576 -0.000131261 5 6 -0.000185187 -0.000507071 0.000073684 6 6 0.000876346 0.014152941 0.000901678 7 6 -0.000328616 -0.009903977 -0.001004636 8 14 -0.000027933 -0.000066925 0.000234478 9 6 -0.000113874 0.000027603 -0.000176620 10 6 0.000114968 0.000247210 0.000042360 11 6 0.000071291 -0.000005771 0.000185253 12 14 -0.001156499 0.003881642 0.000714850 13 6 0.000109239 0.000163658 0.000004968 14 6 0.000214959 0.000175156 -0.000050017 15 6 0.000107861 -0.000215252 -0.000378119 16 6 -0.000077490 -0.000432424 0.000043583 17 1 0.000030221 -0.000079933 0.000043600 18 1 0.000004354 0.000040377 -0.000051343 19 1 -0.000020932 0.000047703 -0.000049594 20 1 0.000071544 -0.000328128 0.000079668 21 1 0.000608297 0.000002359 0.000169226 22 1 0.000031714 0.000039211 -0.000066694 23 1 0.000152158 0.000175896 -0.000108295 24 1 -0.000118046 -0.000075101 0.000294199 25 1 0.000005980 -0.000016969 -0.000046073 26 1 0.000010743 -0.000200000 0.000081401 27 1 -0.000362171 -0.000346121 0.000020145 28 1 0.000008712 0.000028767 -0.000058950 29 1 -0.000135740 0.000015911 0.000083868 30 1 0.000150381 -0.000060108 -0.000127812 31 1 0.000033675 -0.000127476 -0.000059240 32 1 0.000295701 0.000155147 -0.000068897 33 1 -0.000139484 0.000141533 -0.000008599 34 1 0.000034009 0.000073124 -0.000135931 35 1 0.000078812 0.000060918 0.000097549 36 1 -0.000247792 0.000083426 -0.000262110 37 1 0.000225294 0.000167242 0.000021292 38 1 -0.000188285 -0.000119648 0.000014066 39 1 -0.000043412 -0.000127889 0.000040649 40 1 -0.000073578 0.000206359 -0.000046037 41 1 -0.000052399 -0.000005581 0.000001893 42 1 0.000116772 0.000003042 0.000094312 ------------------------------------------------------------------- Cartesian Forces: Max 0.014152941 RMS 0.001734843 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000188( 1) 3 N 2 -0.000055( 2) 1 0.000187( 42) 4 C 3 -0.000036( 3) 2 -0.000243( 43) 1 -0.004403( 82) 0 5 C 4 -0.000157( 4) 3 -0.000109( 44) 2 -0.001786( 83) 0 6 C 1 -0.000091( 5) 2 0.000514( 45) 3 -0.003592( 84) 0 7 C 6 0.000198( 6) 1 -0.000201( 46) 2 -0.001422( 85) 0 8 Si 7 -0.000166( 7) 6 0.000084( 47) 1 -0.000282( 86) 0 9 C 8 0.000017( 8) 7 -0.000713( 48) 6 -0.000532( 87) 0 10 C 8 -0.000078( 9) 7 -0.000206( 49) 6 -0.001740( 88) 0 11 C 8 0.000049( 10) 7 0.000322( 50) 6 -0.000568( 89) 0 12 Si 7 -0.000081( 11) 6 0.003857( 51) 1 0.013919( 90) 0 13 C 12 0.000148( 12) 7 -0.001501( 52) 6 -0.001598( 91) 0 14 C 12 0.000170( 13) 7 0.000290( 53) 6 0.001880( 92) 0 15 C 12 0.000137( 14) 7 -0.000209( 54) 6 -0.000877( 93) 0 16 C 3 0.000092( 15) 2 -0.000105( 55) 1 0.000640( 94) 0 17 H 1 -0.000047( 16) 2 -0.000050( 56) 3 -0.000143( 95) 0 18 H 2 -0.000030( 17) 1 -0.000084( 57) 6 -0.000070( 96) 0 19 H 4 -0.000044( 18) 3 0.000060( 58) 2 -0.000087( 97) 0 20 H 5 0.000016( 19) 4 -0.000190( 59) 3 0.000590( 98) 0 21 H 7 0.000106( 20) 6 -0.000367( 60) 1 0.001193( 99) 0 22 H 9 0.000062( 21) 8 0.000021( 61) 7 0.000108( 100) 0 23 H 9 -0.000091( 22) 8 0.000493( 62) 7 0.000018( 101) 0 24 H 9 -0.000047( 23) 8 -0.000108( 63) 7 0.000601( 102) 0 25 H 10 0.000024( 24) 8 0.000086( 64) 7 0.000020( 103) 0 26 H 10 -0.000215( 25) 8 0.000037( 65) 7 -0.000003( 104) 0 27 H 10 0.000455( 26) 8 -0.000417( 66) 7 -0.000098( 105) 0 28 H 11 0.000009( 27) 8 -0.000115( 67) 7 -0.000066( 106) 0 29 H 11 0.000073( 28) 8 -0.000010( 68) 7 -0.000272( 107) 0 30 H 11 -0.000131( 29) 8 0.000116( 69) 7 -0.000281( 108) 0 31 H 13 -0.000041( 30) 12 0.000155( 70) 7 -0.000229( 109) 0 32 H 13 -0.000041( 31) 12 0.000223( 71) 7 -0.000602( 110) 0 33 H 13 0.000012( 32) 12 -0.000003( 72) 7 -0.000373( 111) 0 34 H 14 -0.000022( 33) 12 0.000026( 73) 7 -0.000303( 112) 0 35 H 14 0.000008( 34) 12 0.000034( 74) 7 -0.000269( 113) 0 36 H 14 -0.000221( 35) 12 0.000596( 75) 7 -0.000109( 114) 0 37 H 15 -0.000033( 36) 12 -0.000483( 76) 7 -0.000279( 115) 0 38 H 15 -0.000026( 37) 12 0.000419( 77) 7 -0.000170( 116) 0 39 H 15 0.000037( 38) 12 0.000280( 78) 7 0.000011( 117) 0 40 H 16 -0.000128( 39) 3 0.000004( 79) 2 0.000354( 118) 0 41 H 16 0.000039( 40) 3 -0.000020( 80) 2 -0.000066( 119) 0 42 H 16 -0.000001( 41) 3 0.000197( 81) 2 -0.000222( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.013919325 RMS 0.001489271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 35 out of a maximum of 130 on scan point 19 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 31 32 33 34 35 Trust test= 7.64D-01 RLast= 1.97D-01 DXMaxT set to 2.00D-01 Maximum step size ( 0.200) exceeded in linear search. -- Step size scaled by 0.919 Quartic linear search produced a step of 1.01700. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57843 0.00019 0.00083 0.00000 0.00083 2.57926 r2 2.53775 -0.00005 -0.00076 0.00000 -0.00076 2.53699 r3 2.53592 -0.00004 0.00088 0.00000 0.00088 2.53681 r4 2.57925 -0.00016 -0.00070 0.00000 -0.00070 2.57854 r5 2.65512 -0.00009 -0.00107 0.00000 -0.00107 2.65405 r6 2.90402 0.00020 0.00024 0.00000 0.00024 2.90426 r7 3.70483 -0.00017 0.00058 0.00000 0.00058 3.70541 r8 3.59054 0.00002 -0.00015 0.00000 -0.00015 3.59039 r9 3.55100 -0.00008 -0.00093 0.00000 -0.00093 3.55007 r10 3.55877 0.00005 0.00083 0.00000 0.00083 3.55960 r11 3.67989 -0.00008 -0.00355 0.00000 -0.00355 3.67633 r12 3.55565 0.00015 0.00079 0.00000 0.00079 3.55643 r13 3.58408 0.00017 0.00181 0.00000 0.00181 3.58589 r14 3.56349 0.00014 -0.00050 0.00000 -0.00050 3.56299 r15 2.82645 0.00009 0.00013 0.00000 0.00013 2.82658 r16 2.00855 -0.00005 0.00004 0.00000 0.00004 2.00858 r17 2.02108 -0.00003 -0.00009 0.00000 -0.00009 2.02099 r18 2.01981 -0.00004 0.00009 0.00000 0.00009 2.01990 r19 2.00970 0.00002 0.00093 0.00000 0.00093 2.01063 r20 2.07243 0.00011 -0.00085 0.00000 -0.00085 2.07158 r21 2.05527 0.00006 -0.00008 0.00000 -0.00008 2.05519 r22 2.05487 -0.00009 0.00022 0.00000 0.00022 2.05508 r23 2.05662 -0.00005 0.00000 0.00000 0.00000 2.05662 r24 2.05796 0.00002 0.00024 0.00000 0.00024 2.05820 r25 2.05357 -0.00022 -0.00069 0.00000 -0.00069 2.05288 r26 2.04442 0.00045 0.00068 0.00000 0.00068 2.04511 r27 2.05671 0.00001 0.00014 0.00000 0.00014 2.05685 r28 2.05365 0.00007 0.00017 0.00000 0.00017 2.05382 r29 2.05476 -0.00013 -0.00043 0.00000 -0.00043 2.05434 r30 2.05811 -0.00004 -0.00004 0.00000 -0.00004 2.05807 r31 2.04772 -0.00004 -0.00035 0.00000 -0.00035 2.04738 r32 2.05183 0.00001 0.00027 0.00000 0.00027 2.05210 r33 2.05811 -0.00002 0.00009 0.00000 0.00009 2.05820 r34 2.05775 0.00001 -0.00007 0.00000 -0.00007 2.05768 r35 2.04956 -0.00022 -0.00022 0.00000 -0.00022 2.04934 r36 2.05168 -0.00003 0.00015 0.00000 0.00015 2.05183 r37 2.05529 -0.00003 0.00049 0.00000 0.00049 2.05577 r38 2.05732 0.00004 -0.00012 0.00000 -0.00012 2.05720 r39 2.03690 -0.00013 0.00013 0.00000 0.00013 2.03703 r40 2.03854 0.00004 -0.00033 0.00000 -0.00033 2.03821 r41 2.03994 0.00000 0.00019 0.00000 0.00019 2.04013 a1 2.12220 0.00019 0.00034 0.00000 0.00034 2.12253 a2 2.08057 -0.00024 0.00030 0.00000 0.00030 2.08087 a3 2.11908 -0.00011 -0.00053 0.00000 -0.00053 2.11855 a4 2.11716 0.00051 -0.00069 0.00000 -0.00069 2.11648 a5 2.15746 -0.00020 0.00390 0.00000 0.00390 2.16136 a6 1.94234 0.00008 -0.01076 0.00000 -0.01076 1.93159 a7 1.93162 -0.00071 -0.00810 0.00000 -0.00810 1.92352 a8 1.98197 -0.00021 0.00851 0.00000 0.00851 1.99048 a9 1.89913 0.00032 -0.00144 0.00000 -0.00144 1.89769 a10 1.98867 0.00386 0.00192 0.00000 0.00192 1.99059 a11 1.99396 -0.00150 -0.00044 0.00000 -0.00044 1.99351 a12 1.89883 0.00029 -0.00051 0.00000 -0.00051 1.89832 a13 1.92682 -0.00021 -0.00233 0.00000 -0.00233 1.92449 a14 2.09136 -0.00011 0.00157 0.00000 0.00157 2.09292 a15 2.04711 -0.00005 -0.00031 0.00000 -0.00031 2.04680 a16 2.12305 -0.00008 -0.00054 0.00000 -0.00054 2.12251 a17 2.04101 0.00006 -0.00026 0.00000 -0.00026 2.04075 a18 2.05387 -0.00019 0.00053 0.00000 0.00053 2.05440 a19 1.83708 -0.00037 0.00161 0.00000 0.00161 1.83869 a20 1.88991 0.00002 0.00350 0.00000 0.00350 1.89341 a21 1.98369 0.00049 -0.00118 0.00000 -0.00118 1.98251 a22 1.97601 -0.00011 -0.00127 0.00000 -0.00127 1.97474 a23 1.86770 0.00009 -0.00175 0.00000 -0.00175 1.86595 a24 1.97318 0.00004 0.00289 0.00000 0.00289 1.97607 a25 1.99416 -0.00042 -0.00194 0.00000 -0.00194 1.99222 a26 1.91370 -0.00012 -0.00143 0.00000 -0.00143 1.91227 a27 1.95227 -0.00001 -0.00154 0.00000 -0.00154 1.95073 a28 1.97455 0.00012 0.00351 0.00000 0.00351 1.97805 a29 1.86958 0.00015 0.00126 0.00000 0.00126 1.87085 a30 1.97966 0.00022 0.00146 0.00000 0.00146 1.98112 a31 1.98492 0.00000 -0.00196 0.00000 -0.00196 1.98296 a32 1.91274 0.00003 0.00354 0.00000 0.00354 1.91627 a33 1.90094 0.00003 -0.00375 0.00000 -0.00375 1.89719 a34 2.03977 0.00060 0.00038 0.00000 0.00038 2.04014 a35 2.01394 -0.00048 -0.00066 0.00000 -0.00066 2.01328 a36 1.93686 0.00042 -0.00108 0.00000 -0.00108 1.93578 a37 1.89835 0.00028 0.00136 0.00000 0.00136 1.89970 a38 1.89913 0.00000 -0.00007 0.00000 -0.00007 1.89906 a39 1.90122 -0.00002 -0.00026 0.00000 -0.00026 1.90096 a40 1.90263 0.00020 0.00026 0.00000 0.00026 1.90289 d1 0.01404 -0.00440 -0.00066 0.00000 -0.00066 0.01338 d2 -0.01585 -0.00179 -0.00047 0.00000 -0.00047 -0.01633 d3 0.01922 -0.00359 0.00165 0.00000 0.00165 0.02087 d4 3.20913 -0.00142 0.00519 0.00000 0.00519 3.21431 d6 5.06395 -0.00053 -0.04696 0.00000 -0.04696 5.01699 d7 3.01058 -0.00174 -0.05335 0.00000 -0.05335 2.95722 d8 0.88478 -0.00057 -0.04832 0.00000 -0.04832 0.83646 d10 3.19346 -0.00160 -0.01089 0.00000 -0.01089 3.18257 d11 1.17698 0.00188 -0.00663 0.00000 -0.00663 1.17035 d12 5.31827 -0.00088 -0.00829 0.00000 -0.00829 5.30998 d13 3.11878 0.00064 -0.00970 0.00000 -0.00970 3.10908 d14 3.14409 -0.00014 -0.00297 0.00000 -0.00297 3.14112 d15 3.15382 -0.00007 0.00178 0.00000 0.00178 3.15560 d16 3.11749 -0.00009 -0.00084 0.00000 -0.00084 3.11665 d17 3.10724 0.00059 -0.00010 0.00000 -0.00010 3.10714 d18 8.02554 0.00119 0.00659 0.00000 0.00659 8.03213 d19 3.69174 0.00011 0.02058 0.00000 0.02058 3.71231 d20 1.63846 0.00002 0.01861 0.00000 0.01861 1.65707 d21 5.75072 0.00060 0.02312 0.00000 0.02312 5.77384 d22 2.97698 0.00002 0.01605 0.00000 0.01605 2.99303 d23 0.92544 0.00000 0.01488 0.00000 0.01488 0.94032 d24 5.04037 -0.00010 0.01336 0.00000 0.01336 5.05373 d25 3.24243 -0.00007 -0.00521 0.00000 -0.00521 3.23722 d26 1.17232 -0.00027 -0.00306 0.00000 -0.00306 1.16926 d27 5.33109 -0.00028 -0.00423 0.00000 -0.00423 5.32686 d28 3.57253 -0.00023 0.02887 0.00000 0.02887 3.60141 d29 1.51554 -0.00060 0.02625 0.00000 0.02625 1.54179 d30 5.63155 -0.00037 0.02795 0.00000 0.02795 5.65951 d31 3.42184 -0.00030 0.05941 0.00000 0.05941 3.48125 d32 1.39061 -0.00027 0.06019 0.00000 0.06019 1.45080 d33 5.56118 -0.00011 0.06536 0.00000 0.06536 5.62654 d34 1.03329 -0.00028 -0.01500 0.00000 -0.01500 1.01829 d35 -1.10069 -0.00017 -0.01327 0.00000 -0.01327 -1.11397 d36 3.13594 0.00001 -0.01334 0.00000 -0.01334 3.12259 d37 -3.36999 0.00035 -0.07416 0.00000 -0.07416 -3.44415 d38 0.83307 -0.00007 -0.07205 0.00000 -0.07205 0.76103 d39 -1.27404 -0.00022 -0.07122 0.00000 -0.07122 -1.34526 d5 10.00223 -0.00028 0.00726 0.00000 0.00726 10.00950 d9 6.02139 0.01392 0.00000 0.00000 0.00000 6.02139 Item Value Threshold Converged? Maximum Force 0.004403 0.002500 NO RMS Force 0.000780 0.001667 YES Maximum Displacement 0.074163 0.010000 NO RMS Displacement 0.018334 0.006667 NO Predicted change in Energy=-8.399704D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.364887( 1) 3 3 N 2 1.342520( 2) 1 121.612( 42) 4 4 C 3 1.342420( 3) 2 119.225( 43) 1 0.766( 82) 0 5 5 C 4 1.364506( 4) 3 121.384( 44) 2 -0.935( 83) 0 6 6 C 1 1.404464( 5) 2 121.265( 45) 3 1.196( 84) 0 7 7 C 6 1.536867( 6) 1 123.837( 46) 2 184.167( 85) 0 8 8 Si 7 1.960818( 7) 6 110.672( 47) 1 573.502( 86) 0 9 9 C 8 1.899953( 8) 7 110.210( 48) 6 287.452( 87) 0 10 10 C 8 1.878615( 9) 7 114.046( 49) 6 169.436( 88) 0 11 11 C 8 1.883659( 10) 7 108.729( 50) 6 47.926( 89) 0 12 12 Si 7 1.945433( 11) 6 114.052( 51) 1 345.000( 90) 0 13 13 C 12 1.881984( 12) 7 114.220( 52) 6 182.348( 91) 0 14 14 C 12 1.897569( 13) 7 108.766( 53) 6 67.056( 92) 0 15 15 C 12 1.885453( 14) 7 110.265( 54) 6 304.239( 93) 0 16 16 C 3 1.495762( 15) 2 119.916( 55) 1 178.137( 94) 0 17 17 H 1 1.062896( 16) 2 117.273( 56) 3 179.973( 95) 0 18 18 H 2 1.069460( 17) 1 121.611( 57) 6 180.803( 96) 0 19 19 H 4 1.068883( 18) 3 116.927( 58) 2 178.571( 97) 0 20 20 H 5 1.063980( 19) 4 117.708( 59) 3 178.026( 98) 0 21 21 H 7 1.096235( 20) 6 105.349( 60) 1 460.207( 99) 0 22 22 H 9 1.087561( 21) 8 108.485( 61) 7 212.700(100) 0 23 23 H 9 1.087503( 22) 8 113.589( 62) 7 94.943(101) 0 24 24 H 9 1.088317( 23) 8 113.144( 63) 7 330.817(102) 0 25 25 H 10 1.089150( 24) 8 106.911( 64) 7 171.488(103) 0 26 26 H 10 1.086340( 25) 8 113.220( 65) 7 53.876(104) 0 27 27 H 10 1.082224( 26) 8 114.146( 66) 7 289.557(105) 0 28 28 H 11 1.088437( 27) 8 109.565( 67) 7 185.479(106) 0 29 29 H 11 1.086834( 28) 8 111.769( 68) 7 66.993(107) 0 30 30 H 11 1.087108( 29) 8 113.334( 69) 7 305.207(108) 0 31 31 H 13 1.089086( 30) 12 107.192( 70) 7 206.345(109) 0 32 32 H 13 1.083425( 31) 12 113.510( 71) 7 88.338(110) 0 33 33 H 13 1.085922( 32) 12 113.615( 72) 7 324.266(111) 0 34 34 H 14 1.089153( 33) 12 109.794( 73) 7 199.461(112) 0 35 35 H 14 1.088876( 34) 12 108.701( 74) 7 83.125(113) 0 36 36 H 14 1.084464( 35) 12 116.891( 75) 7 322.377(114) 0 37 37 H 15 1.085779( 36) 12 115.352( 76) 7 58.344(115) 0 38 38 H 15 1.087869( 37) 12 110.912( 77) 7 -63.826(116) 0 39 39 H 15 1.088623( 38) 12 108.845( 78) 7 178.911(117) 0 40 40 H 16 1.077949( 39) 3 108.808( 79) 2 -197.335(118) 0 41 41 H 16 1.078575( 40) 3 108.917( 80) 2 43.604(119) 0 42 42 H 16 1.079588( 41) 3 109.028( 81) 2 -77.078(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.364887 3 7 0 1.143310 0.000000 2.068593 4 6 0 2.315510 0.015671 1.414535 5 6 0 2.368552 0.012559 0.051064 6 6 0 1.200238 -0.025049 -0.728917 7 6 0 1.272864 0.066205 -2.261353 8 14 0 2.771786 -0.995364 -2.947728 9 6 0 4.419920 -0.138251 -2.549192 10 6 0 2.767246 -1.208922 -4.814159 11 6 0 2.725132 -2.698219 -2.143813 12 14 0 -0.427696 -0.239685 -3.155354 13 6 0 -0.330615 -0.198012 -5.034370 14 6 0 -1.604316 1.188229 -2.734171 15 6 0 -1.143580 -1.907342 -2.644119 16 6 0 1.099385 0.042147 3.563116 17 1 0 -0.944739 -0.000445 -0.487049 18 1 0 -0.910758 0.006247 1.925445 19 1 0 3.202275 0.038867 2.010876 20 1 0 3.327892 0.058053 -0.406812 21 1 0 1.534252 1.108564 -2.477909 22 1 0 5.122566 -0.352070 -3.351289 23 1 0 4.886890 -0.496667 -1.634785 24 1 0 4.335216 0.945128 -2.489614 25 1 0 3.714392 -1.675211 -5.081994 26 1 0 2.712737 -0.267153 -5.352892 27 1 0 1.981553 -1.854804 -5.183932 28 1 0 3.605347 -3.265585 -2.440480 29 1 0 1.856319 -3.269542 -2.459984 30 1 0 2.716627 -2.661390 -1.057363 31 1 0 -1.313948 0.092942 -5.401128 32 1 0 -0.098003 -1.159356 -5.476545 33 1 0 0.378197 0.530122 -5.417298 34 1 0 -2.633613 0.885565 -2.921778 35 1 0 -1.396597 2.020994 -3.404251 36 1 0 -1.556492 1.581732 -1.724750 37 1 0 -1.312289 -2.034035 -1.579035 38 1 0 -0.499565 -2.722089 -2.967984 39 1 0 -2.101895 -2.046027 -3.141612 40 1 0 2.057478 -0.267733 3.947833 41 1 0 0.338708 -0.639331 3.909934 42 1 0 0.877893 1.049992 3.880445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364887 0.000000 3 N 2.363521 1.342520 0.000000 4 C 2.713437 2.316095 1.342420 0.000000 5 C 2.369136 2.708566 2.360466 1.364506 0.000000 6 C 1.404464 2.413548 2.798201 2.416584 1.405255 7 C 2.595820 3.843720 4.332389 3.821232 2.559431 8 Si 4.166851 5.222279 5.367137 4.501080 3.189242 9 C 5.104233 5.905491 5.663853 4.490364 3.315447 10 C 5.682893 6.877482 7.174325 6.363987 5.032035 11 C 4.393480 5.197856 5.246610 4.493866 3.506131 12 Si 3.193216 4.546752 5.460323 5.336129 4.261895 13 C 5.049099 6.410851 7.256979 6.973953 5.761205 14 C 3.385470 4.559385 5.659317 5.826808 4.992336 15 C 3.455010 4.584523 5.574717 5.668858 4.825464 16 C 3.729104 2.458177 1.495762 2.469020 3.734456 17 H 1.062896 2.078990 3.300190 3.774322 3.356730 18 H 2.129990 1.069460 2.059059 3.266485 3.777197 19 H 3.781494 3.267013 2.060140 1.068883 2.129940 20 H 3.353167 3.770564 3.302029 2.084231 1.063980 21 H 3.118152 4.283681 4.696001 4.117754 2.879755 22 H 6.131539 6.971869 6.733020 5.543273 4.392443 23 H 5.176958 5.755554 5.289241 4.021547 3.073015 24 H 5.087784 5.877460 5.644358 4.492825 3.345519 25 H 6.513809 7.626619 7.781240 6.857175 5.568496 26 H 6.006976 7.249749 7.590317 6.784972 5.422125 27 H 5.851495 7.088997 7.532733 6.866583 5.571535 28 H 5.442290 6.176034 6.087480 5.224124 4.299266 29 H 4.493033 5.363345 5.630834 5.100527 4.164125 30 H 3.947287 4.508920 4.396581 3.665765 2.915437 31 H 5.559432 6.893044 7.864063 7.722189 6.579793 32 H 5.598773 6.939661 7.733955 7.395452 6.165366 33 H 5.456298 6.813377 7.543540 7.119817 5.842292 34 H 4.031988 5.108389 6.320852 6.637330 5.884011 35 H 4.198074 5.364660 6.362983 6.404823 5.490843 36 H 2.810570 3.803998 4.917342 5.224945 4.584953 37 H 2.890113 3.811310 4.844838 5.130661 4.516012 38 H 4.058111 5.141313 5.956166 5.884424 4.981872 39 H 4.298129 5.377055 6.470225 6.672521 5.866503 40 H 4.459853 3.313081 2.106877 2.562128 3.919201 41 H 3.976311 2.645890 2.108712 3.250199 4.408640 42 H 4.114734 2.863776 2.110862 3.035997 4.238218 6 7 8 9 10 6 C 0.000000 7 C 1.536867 0.000000 8 Si 2.886935 1.960818 0.000000 9 C 3.700347 3.166800 1.899953 0.000000 10 C 4.532799 3.221172 1.878615 3.001291 0.000000 11 C 3.387192 3.124891 1.883659 3.096786 3.057863 12 Si 2.929818 1.945433 3.294062 4.886420 3.728097 13 C 4.572784 3.214122 3.822923 5.361648 3.266064 14 C 3.654943 3.124205 4.895299 6.171320 5.402151 15 C 3.564338 3.143342 4.031621 5.838770 4.526746 16 C 4.293743 5.827101 6.801796 6.958362 8.632825 17 H 2.158711 2.840837 4.566986 5.748999 5.827789 18 H 3.391596 4.722402 6.189683 6.961278 7.773456 19 H 3.393921 4.687783 5.083572 4.723161 6.951786 20 H 2.153501 2.768128 2.806278 2.412645 4.619985 21 H 2.110833 1.096235 2.485705 3.144314 3.514126 22 H 4.729528 4.022826 2.470396 1.087561 2.902019 23 H 3.825496 3.710876 2.538933 1.087503 3.886981 24 H 3.724162 3.194153 2.533711 1.088317 3.535813 25 H 5.290868 4.116991 2.430184 3.045506 1.089150 26 H 4.871079 3.426657 2.513681 3.285091 1.086340 27 H 4.879099 3.568471 2.522640 3.979202 1.082224 28 H 4.383500 4.071044 2.471038 3.233508 3.250635 29 H 3.735474 3.392210 2.499572 4.047838 3.258540 30 H 3.059021 3.312676 2.520351 3.390132 4.028119 31 H 5.307034 4.068230 4.888436 6.408138 4.323832 32 H 5.050945 3.703881 3.828511 5.479387 2.941235 33 H 4.792169 3.312950 3.762334 5.000829 3.015893 34 H 4.509576 4.045747 5.723365 7.137181 6.094035 35 H 4.252911 3.500490 5.165486 6.263013 5.455070 36 H 3.342602 3.254230 5.183733 6.273400 6.002242 37 H 3.327389 3.399939 4.430782 6.115017 5.271569 38 H 3.895738 3.378670 3.699152 5.572516 4.045996 39 H 4.561747 4.077423 4.989414 6.820898 5.216004 40 H 4.760856 6.267466 6.970541 6.914423 8.840934 41 H 4.757995 6.281339 7.285201 7.656872 9.073700 42 H 4.744032 6.232617 7.375246 7.436270 9.179787 11 12 13 14 15 11 C 0.000000 12 Si 4.124067 0.000000 13 C 4.893255 1.881984 0.000000 14 C 5.847830 1.897569 2.972355 0.000000 15 C 3.980292 1.885453 3.048938 3.130966 0.000000 16 C 6.536183 6.895595 8.718907 6.948332 6.881944 17 H 4.846731 2.728446 4.592854 2.626318 2.885956 18 H 6.090377 5.109633 6.986939 4.856967 4.959530 19 H 4.998074 6.320142 7.884980 6.851264 6.659065 20 H 3.313236 4.663429 5.904620 5.569612 5.372372 21 H 4.002675 2.475064 3.423501 3.150020 4.036594 22 H 3.565123 5.554856 5.709087 6.928513 6.494886 23 H 3.127162 5.533804 6.234479 6.795828 6.274976 24 H 3.998241 4.953011 5.436224 5.949533 6.178808 25 H 3.264673 4.788484 4.306562 6.480758 5.440314 26 H 4.025968 3.833047 3.060756 5.254787 4.989875 27 H 3.241386 3.539522 2.848412 5.302813 4.027389 28 H 1.088437 5.092402 5.624062 6.860270 4.943542 29 H 1.086834 3.857499 4.565572 5.650035 3.299832 30 H 1.087108 4.489209 5.583056 6.025098 4.241178 31 H 5.891931 2.437127 1.089086 2.897694 3.410464 32 H 4.630906 2.518416 1.083425 3.911617 3.110523 33 H 5.161976 2.521598 1.085922 3.400387 3.993440 34 H 6.493449 2.487331 3.307716 1.089153 3.177675 35 H 6.391269 2.472122 2.952557 1.088876 4.009194 36 H 6.068434 2.576503 3.952701 1.084464 3.631717 37 H 4.130482 2.546955 4.034105 3.435492 1.085779 38 H 3.328437 2.490503 3.266414 4.070102 1.087869 39 H 4.972036 2.462926 3.183572 3.297576 1.088623 40 H 6.592509 7.525433 9.294505 7.757431 7.509255 41 H 6.825094 7.117962 8.980164 7.159571 6.838175 42 H 7.331648 7.271196 9.082507 7.066372 7.443259 16 17 18 19 20 16 C 0.000000 17 H 4.536970 0.000000 18 H 2.593054 2.412743 0.000000 19 H 2.613734 4.841373 4.114049 0.000000 20 H 4.552671 4.273785 4.838209 2.421024 0.000000 21 H 6.149824 3.367316 5.155842 4.906703 2.934307 22 H 8.009394 6.718609 8.023299 5.709042 3.472608 23 H 6.453966 5.964179 6.822088 4.051613 2.060608 24 H 6.922536 5.725583 6.920584 4.728559 2.477835 25 H 9.193775 6.754692 8.562916 7.314993 5.001092 26 H 9.066077 6.093003 8.135026 7.386363 4.994786 27 H 8.993746 5.836312 7.897608 7.539324 5.319072 28 H 7.298225 5.931300 7.082471 5.558456 3.906323 29 H 6.915053 4.735546 6.133474 5.722390 4.177791 30 H 5.592263 4.561961 5.401051 4.115984 2.862208 31 H 9.283557 4.928814 7.338171 8.679688 6.818438 32 H 9.197435 5.191830 7.537152 8.269766 6.238673 33 H 9.022531 5.132155 7.473402 7.962067 5.833398 34 H 7.529972 3.092768 5.218908 7.688014 6.522988 35 H 7.660937 3.577772 5.718470 7.375774 5.929467 36 H 6.114371 2.099864 4.027785 6.243492 5.283537 37 H 6.047183 2.337310 4.074967 6.129084 5.223239 38 H 7.270000 3.709523 5.617699 6.790842 5.379425 39 H 7.717644 3.545436 5.595150 7.683041 6.433419 40 H 1.077949 5.362176 3.602158 2.270764 4.547859 41 H 1.078575 4.624811 2.432310 3.502341 5.296779 42 H 1.079588 4.847722 2.847929 3.149669 5.036567 21 22 23 24 25 21 H 0.000000 22 H 3.971428 0.000000 23 H 3.811536 1.738631 0.000000 24 H 2.805753 1.745030 1.764610 0.000000 25 H 4.391318 2.594030 3.827136 3.737919 0.000000 26 H 3.398080 3.133831 4.313228 3.507196 1.749093 27 H 4.037844 3.934813 4.783509 4.542983 1.745101 28 H 4.839836 3.408826 3.155694 4.273784 3.085252 29 H 4.389972 4.469277 4.189767 4.889709 3.587375 30 H 4.198633 4.047666 3.119212 4.204539 4.262129 31 H 4.205822 6.769681 7.278968 6.412191 5.339702 32 H 4.098723 5.694099 6.328304 5.744915 3.867317 33 H 3.211085 5.249352 5.974112 4.939795 4.013244 34 H 4.197362 7.866037 7.754023 6.982470 7.177833 35 H 3.206324 6.937847 6.996559 5.903197 6.526789 36 H 3.216183 7.141081 6.770894 5.975157 7.047055 37 H 4.334362 6.883113 6.387208 6.449720 6.137345 38 H 4.364686 6.113286 5.978613 6.087070 4.829330 39 H 4.859374 7.423361 7.315337 7.128009 6.142621 40 H 6.592277 7.917011 6.262875 6.935405 9.287849 41 H 6.729710 8.700183 7.172881 7.709527 9.660387 42 H 6.392410 8.501824 6.991565 7.248568 9.787634 26 27 28 29 30 26 H 0.000000 27 H 1.756079 0.000000 28 H 4.274283 3.486193 0.000000 29 H 4.256373 3.071980 1.749141 0.000000 30 H 4.917719 4.268429 1.751539 1.754231 0.000000 31 H 4.043042 3.834216 6.651662 5.477885 6.534538 32 H 2.951538 2.212199 5.231510 4.167962 5.450452 33 H 2.467767 2.883242 5.803735 5.036666 5.887534 34 H 5.985193 5.824664 7.509215 6.134954 6.684460 35 H 5.091114 5.440677 7.341404 6.281949 6.659671 36 H 5.899839 6.024406 7.117116 5.976848 6.058799 37 H 5.793505 4.886389 5.142174 3.513208 4.110704 38 H 4.693972 3.437812 4.174200 2.471428 3.741397 39 H 5.588814 4.569703 5.878054 4.198698 5.285918 40 H 9.323779 9.268964 7.224511 7.078944 5.587133 41 H 9.569455 9.320661 7.608936 7.056700 5.866623 42 H 9.505579 9.582214 8.125104 7.734128 6.444940 31 32 33 34 35 31 H 0.000000 32 H 1.747129 0.000000 33 H 1.747781 1.756306 0.000000 34 H 2.918380 4.139789 3.927462 0.000000 35 H 2.777001 4.011904 3.070008 1.747052 0.000000 36 H 3.973799 4.869981 4.299281 1.754342 1.743342 37 H 4.374063 4.174941 4.915782 3.474610 4.447671 38 H 3.808912 2.982661 4.164911 4.191833 4.846837 39 H 3.209590 3.202137 4.238650 2.987521 4.136072 40 H 9.944832 9.708759 9.547892 8.398094 8.439316 41 H 9.484903 9.411011 9.400343 7.604754 7.974078 42 H 9.584765 9.663687 9.325663 7.656889 7.693045 36 37 38 39 40 36 H 0.000000 37 H 3.626932 0.000000 38 H 4.602782 1.750177 0.000000 39 H 3.932632 1.750790 1.747761 0.000000 40 H 6.975636 6.709801 7.771155 8.409694 0.000000 41 H 6.346225 5.899134 7.235077 7.593394 1.758890 42 H 6.134101 6.641841 7.938952 8.232482 1.769848 41 42 41 H 0.000000 42 H 1.773528 0.000000 Interatomic angles: C1-C2-N3=121.6122 C2-N3-C4=119.2252 N3-C4-C5=121.384 C2-C1-C6=121.2652 C1-C6-C7=123.8368 C6-C7-Si8=110.6717 C7-Si8-C9=110.2098 C7-Si8-C10=114.0462 C9-Si8-C10=105.1757 C7-Si8-C11=108.7294 C9-Si8-C11=109.8638 C10-Si8-C11=108.7348 C6-C7-Si12=114.0523 Si8-C7-Si12=114.9756 C7-Si12-C13=114.22 C7-Si12-C14=108.7658 C13-Si12-C14=103.7055 C7-Si12-C15=110.2652 C13-Si12-C15=108.0527 C14-Si12-C15=111.713 C2-N3-C16=119.9157 C4-N3-C16=120.806 C2-C1-H17=117.2728 C6-C1-H17=121.4503 C1-C2-H18=121.6111 N3-C2-H18=116.7756 N3-C4-H19=116.9266 C5-C4-H19=121.6875 C4-C5-H20=117.7082 C6-C7-H21=105.3492 Si8-C7-H21=105.2695 Si12-C7-H21=105.4951 Si8-C9-H22=108.4845 Si8-C9-H23=113.5893 H22-C9-H23=106.1356 Si8-C9-H24=113.1441 H22-C9-H24=106.6409 H23-C9-H24=108.3893 Si8-C10-H25=106.9109 Si8-C10-H26=113.2205 H25-C10-H26=107.0275 Si8-C10-H27=114.1459 H25-C10-H27=106.9665 H26-C10-H27=108.1505 Si8-C11-H28=109.5651 Si8-C11-H29=111.7688 H28-C11-H29=107.0473 Si8-C11-H30=113.3342 H28-C11-H30=107.2405 H29-C11-H30=107.5951 Si12-C13-H31=107.1915 Si12-C13-H32=113.5101 H31-C13-H32=107.0654 Si12-C13-H33=113.6152 H31-C13-H33=106.9455 H32-C13-H33=108.114 Si12-C14-H34=109.7944 Si12-C14-H35=108.7008 H34-C14-H35=106.667 Si12-C14-H36=116.8915 H34-C14-H36=107.6283 H35-C14-H36=106.6714 Si12-C15-H37=115.3522 Si12-C15-H38=110.9117 H37-C15-H38=107.2551 Si12-C15-H39=108.8449 H37-C15-H39=107.2556 H38-C15-H39=106.8385 N3-C16-H40=108.8082 N3-C16-H41=108.9167 H40-C16-H41=109.296 N3-C16-H42=109.0275 H40-C16-H42=110.2316 H41-C16-H42=110.5261 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.593925 -1.214521 0.009326 2 6 0 -2.948195 -1.205245 0.178984 3 7 0 -3.668171 -0.081722 0.031712 4 6 0 -3.043424 1.057613 -0.305477 5 6 0 -1.691185 1.100890 -0.482829 6 6 0 -0.890424 -0.039867 -0.303395 7 6 0 0.617484 0.001976 -0.597378 8 14 0 1.400612 1.682797 0.040086 9 6 0 0.868383 3.121583 -1.080829 10 6 0 3.278884 1.709681 0.016333 11 6 0 0.813333 1.993545 1.802672 12 14 0 1.574506 -1.605075 -0.062397 13 6 0 3.431932 -1.531439 -0.356349 14 6 0 1.003307 -3.047821 -1.154635 15 6 0 1.286028 -1.958419 1.767046 16 6 0 -5.155418 -0.123231 0.185587 17 1 0 -1.092641 -2.142176 0.143190 18 1 0 -3.487839 -2.093908 0.429595 19 1 0 -3.654844 1.924594 -0.435939 20 1 0 -1.260713 2.027127 -0.780879 21 1 0 0.699147 0.041459 -1.689853 22 1 0 1.677182 3.847742 -1.117228 23 1 0 -0.003698 3.658596 -0.715105 24 1 0 0.677595 2.815834 -2.107743 25 1 0 3.583987 2.730749 0.241233 26 1 0 3.698601 1.458596 -0.953681 27 1 0 3.740183 1.071466 0.758690 28 1 0 1.160752 2.969754 2.135853 29 1 0 1.213856 1.258996 2.496379 30 1 0 -0.269035 1.985017 1.903714 31 1 0 3.778745 -2.556095 -0.482489 32 1 0 3.984514 -1.108711 0.474171 33 1 0 3.708822 -0.990521 -1.256330 34 1 0 1.246267 -3.993899 -0.672802 35 1 0 1.561772 -3.020741 -2.088998 36 1 0 -0.047582 -3.075260 -1.420982 37 1 0 0.248025 -2.090154 2.057067 38 1 0 1.695360 -1.162536 2.385492 39 1 0 1.814939 -2.870940 2.036599 40 1 0 -5.517242 0.880750 0.337515 41 1 0 -5.401232 -0.724761 1.046437 42 1 0 -5.590058 -0.545510 -0.707877 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5570413 0.3088214 0.2291893 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1421.9252597546 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65604749 A.U. after 12 cycles Convg = 0.4775D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000175533 -0.008377678 -0.000731780 2 6 0.000018036 -0.000216217 0.000192893 3 7 -0.000262671 0.000932867 0.000063670 4 6 0.000159455 -0.000164017 -0.000274897 5 6 -0.000159269 -0.000303131 0.000399989 6 6 0.001290960 0.015691129 0.000859428 7 6 -0.000563268 -0.011220807 -0.000863515 8 14 0.000121789 0.000115421 0.000145815 9 6 -0.000079207 -0.000028439 -0.000182133 10 6 -0.000032010 0.000319700 -0.000007750 11 6 0.000177235 -0.000102077 0.000248968 12 14 -0.001400126 0.004409619 0.000711761 13 6 0.000405133 0.000116587 -0.000003778 14 6 0.000204641 0.000160805 -0.000095949 15 6 0.000137374 -0.000252205 -0.000398099 16 6 0.000000748 -0.000680752 0.000035681 17 1 -0.000186262 0.000173761 -0.000268665 18 1 0.000010698 0.000094356 -0.000078890 19 1 -0.000013239 0.000054374 -0.000035149 20 1 -0.000035117 -0.000354424 0.000196301 21 1 0.000652420 -0.000030205 0.000195242 22 1 0.000033199 0.000036543 -0.000073769 23 1 0.000144653 0.000162955 -0.000067190 24 1 -0.000117033 -0.000102768 0.000261339 25 1 -0.000033661 -0.000042406 -0.000080299 26 1 0.000008633 -0.000163505 0.000096353 27 1 -0.000642099 -0.000376583 -0.000034671 28 1 -0.000017948 0.000018662 -0.000096218 29 1 -0.000214005 0.000023335 0.000039765 30 1 0.000183496 -0.000127039 -0.000265105 31 1 0.000078968 -0.000215430 -0.000049206 32 1 0.000514412 0.000004201 -0.000087598 33 1 -0.000089609 0.000264260 -0.000051296 34 1 0.000013867 0.000101712 -0.000068289 35 1 0.000064635 0.000044727 0.000114473 36 1 -0.000191379 -0.000169598 0.000091750 37 1 0.000178637 0.000208702 0.000042623 38 1 -0.000165464 -0.000095786 0.000012312 39 1 -0.000057768 -0.000167217 0.000057194 40 1 -0.000011390 0.000281740 -0.000008084 41 1 -0.000117817 0.000019415 -0.000016760 42 1 0.000165888 -0.000044590 0.000073534 ------------------------------------------------------------------- Cartesian Forces: Max 0.015691129 RMS 0.001938440 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000548( 1) 3 N 2 -0.000005( 2) 1 0.001569( 42) 4 C 3 -0.000190( 3) 2 0.000420( 43) 1 -0.003759( 82) 0 5 C 4 -0.000602( 4) 3 -0.000147( 44) 2 -0.001390( 83) 0 6 C 1 0.000131( 5) 2 0.002641( 45) 3 -0.003123( 84) 0 7 C 6 -0.000048( 6) 1 -0.002804( 46) 2 -0.001388( 85) 0 8 Si 7 -0.000208( 7) 6 0.003827( 47) 1 0.001623( 86) 0 9 C 8 0.000002( 8) 7 -0.000429( 48) 6 -0.000399( 87) 0 10 C 8 0.000058( 9) 7 -0.001987( 49) 6 -0.002252( 88) 0 11 C 8 0.000135( 10) 7 0.000920( 50) 6 0.000088( 89) 0 12 Si 7 -0.000552( 11) 6 0.004768( 51) 1 0.012981( 90) 0 13 C 12 0.000242( 12) 7 -0.003641( 52) 6 -0.000836( 91) 0 14 C 12 0.000056( 13) 7 -0.000553( 53) 6 -0.000222( 92) 0 15 C 12 0.000158( 14) 7 -0.000349( 54) 6 -0.000778( 93) 0 16 C 3 0.000071( 15) 2 0.000166( 55) 1 0.001036( 94) 0 17 H 1 0.000289( 16) 2 0.000308( 56) 3 0.000310( 95) 0 18 H 2 -0.000050( 17) 1 -0.000125( 57) 6 -0.000163( 96) 0 19 H 4 -0.000029( 18) 3 0.000044( 58) 2 -0.000099( 97) 0 20 H 5 -0.000131( 19) 4 -0.000308( 59) 3 0.000629( 98) 0 21 H 7 0.000088( 20) 6 -0.000406( 60) 1 0.001292( 99) 0 22 H 9 0.000069( 21) 8 0.000017( 61) 7 0.000108( 100) 0 23 H 9 -0.000048( 22) 8 0.000458( 62) 7 -0.000015( 101) 0 24 H 9 -0.000079( 23) 8 -0.000139( 63) 7 0.000541( 102) 0 25 H 10 0.000009( 24) 8 0.000177( 64) 7 0.000086( 103) 0 26 H 10 -0.000190( 25) 8 -0.000005( 65) 7 -0.000002( 104) 0 27 H 10 0.000703( 26) 8 -0.000468( 66) 7 0.000179( 105) 0 28 H 11 0.000002( 27) 8 -0.000127( 67) 7 -0.000152( 106) 0 29 H 11 0.000147( 28) 8 -0.000118( 68) 7 -0.000289( 107) 0 30 H 11 -0.000271( 29) 8 0.000234( 69) 7 -0.000347( 108) 0 31 H 13 -0.000112( 30) 12 0.000176( 70) 7 -0.000369( 109) 0 32 H 13 0.000142( 31) 12 0.000128( 71) 7 -0.000935( 110) 0 33 H 13 0.000137( 32) 12 -0.000005( 72) 7 -0.000467( 111) 0 34 H 14 -0.000030( 33) 12 0.000137( 73) 7 -0.000192( 112) 0 35 H 14 -0.000024( 34) 12 0.000058( 74) 7 -0.000261( 113) 0 36 H 14 0.000015( 35) 12 0.000010( 75) 7 -0.000496( 114) 0 37 H 15 -0.000010( 36) 12 -0.000537( 76) 7 -0.000173( 115) 0 38 H 15 -0.000030( 37) 12 0.000356( 77) 7 -0.000148( 116) 0 39 H 15 0.000046( 38) 12 0.000371( 78) 7 0.000004( 117) 0 40 H 16 -0.000094( 39) 3 0.000066( 79) 2 0.000509( 118) 0 41 H 16 0.000065( 40) 3 -0.000073( 80) 2 -0.000183( 119) 0 42 H 16 -0.000054( 41) 3 0.000183( 81) 2 -0.000298( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.012980936 RMS 0.001550533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 36 out of a maximum of 130 on scan point 19 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 33 35 36 Eigenvalues --- 0.00046 0.00240 0.00348 0.00464 0.00690 Eigenvalues --- 0.00882 0.01622 0.02835 0.03651 0.04187 Eigenvalues --- 0.05107 0.07179 0.07730 0.07812 0.07873 Eigenvalues --- 0.08053 0.08253 0.08278 0.08326 0.08558 Eigenvalues --- 0.08909 0.09090 0.09423 0.09513 0.09916 Eigenvalues --- 0.10556 0.11661 0.13067 0.13751 0.15894 Eigenvalues --- 0.17159 0.17756 0.17888 0.18323 0.18751 Eigenvalues --- 0.18847 0.19552 0.19816 0.19977 0.20172 Eigenvalues --- 0.20652 0.21063 0.21809 0.22084 0.22828 Eigenvalues --- 0.23267 0.24467 0.26708 0.28429 0.29456 Eigenvalues --- 0.29997 0.30201 0.30298 0.30721 0.31220 Eigenvalues --- 0.31662 0.31744 0.31927 0.32386 0.32607 Eigenvalues --- 0.33117 0.33259 0.33374 0.33716 0.33922 Eigenvalues --- 0.34108 0.34224 0.34662 0.35114 0.35157 Eigenvalues --- 0.35591 0.36318 0.36407 0.37375 0.37620 Eigenvalues --- 0.38119 0.38356 0.38411 0.38421 0.38460 Eigenvalues --- 0.38490 0.38515 0.38542 0.38605 0.38623 Eigenvalues --- 0.38681 0.38835 0.39106 0.39289 0.39295 Eigenvalues --- 0.39520 0.39883 0.40189 0.40615 0.40801 Eigenvalues --- 0.41157 0.41235 0.41281 0.41316 0.41610 Eigenvalues --- 0.43076 0.43989 0.45940 0.47270 0.49120 Eigenvalues --- 0.51266 0.51785 0.53928 0.55996 0.56872 Eigenvalues --- 0.61606 0.68781 0.73280 0.78442 0.83782 Eigenvalues --- 1.10001 2.15357 3.50275 24.157591000.00000 RFO step: Lambda=-4.37560638D-04. Quartic linear search produced a step of 0.12655. Maximum step size ( 0.200) exceeded in Quadratic search. -- Step size scaled by 0.408 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57926 0.00055 0.00010 0.00074 0.00084 2.58011 r2 2.53699 -0.00001 -0.00010 -0.00077 -0.00086 2.53613 r3 2.53681 -0.00019 0.00011 0.00139 0.00150 2.53831 r4 2.57854 -0.00060 -0.00009 -0.00106 -0.00115 2.57739 r5 2.65405 0.00013 -0.00014 -0.00119 -0.00133 2.65273 r6 2.90426 -0.00005 0.00003 -0.00201 -0.00198 2.90228 r7 3.70541 -0.00021 0.00007 0.00165 0.00173 3.70714 r8 3.59039 0.00000 -0.00002 -0.00091 -0.00093 3.58946 r9 3.55007 0.00006 -0.00012 -0.00023 -0.00034 3.54972 r10 3.55960 0.00013 0.00011 0.00090 0.00101 3.56061 r11 3.67633 -0.00055 -0.00045 -0.00395 -0.00440 3.67194 r12 3.55643 0.00024 0.00010 0.00114 0.00124 3.55767 r13 3.58589 0.00006 0.00023 0.00199 0.00222 3.58811 r14 3.56299 0.00016 -0.00006 -0.00088 -0.00094 3.56205 r15 2.82658 0.00007 0.00002 0.00003 0.00004 2.82662 r16 2.00858 0.00029 0.00000 0.00069 0.00069 2.00927 r17 2.02099 -0.00005 -0.00001 -0.00010 -0.00011 2.02087 r18 2.01990 -0.00003 0.00001 0.00002 0.00003 2.01993 r19 2.01063 -0.00013 0.00012 0.00126 0.00138 2.01201 r20 2.07158 0.00009 -0.00011 -0.00096 -0.00106 2.07052 r21 2.05519 0.00007 -0.00001 0.00006 0.00005 2.05524 r22 2.05508 -0.00005 0.00003 0.00008 0.00010 2.05519 r23 2.05662 -0.00008 0.00000 -0.00004 -0.00004 2.05658 r24 2.05820 0.00001 0.00003 0.00036 0.00039 2.05858 r25 2.05288 -0.00019 -0.00009 -0.00062 -0.00071 2.05218 r26 2.04511 0.00070 0.00009 0.00098 0.00107 2.04618 r27 2.05685 0.00000 0.00002 0.00014 0.00016 2.05700 r28 2.05382 0.00015 0.00002 0.00012 0.00014 2.05396 r29 2.05434 -0.00027 -0.00005 -0.00077 -0.00083 2.05351 r30 2.05807 -0.00011 0.00000 -0.00043 -0.00043 2.05764 r31 2.04738 0.00014 -0.00004 -0.00049 -0.00053 2.04685 r32 2.05210 0.00014 0.00003 0.00092 0.00096 2.05305 r33 2.05820 -0.00003 0.00001 0.00013 0.00015 2.05835 r34 2.05768 -0.00002 -0.00001 -0.00043 -0.00044 2.05724 r35 2.04934 0.00002 -0.00003 0.00016 0.00013 2.04947 r36 2.05183 -0.00001 0.00002 0.00058 0.00060 2.05242 r37 2.05577 -0.00003 0.00006 0.00039 0.00045 2.05623 r38 2.05720 0.00005 -0.00001 -0.00017 -0.00019 2.05701 r39 2.03703 -0.00009 0.00002 -0.00001 0.00000 2.03703 r40 2.03821 0.00007 -0.00004 -0.00020 -0.00024 2.03797 r41 2.04013 -0.00005 0.00002 0.00017 0.00020 2.04032 a1 2.12253 0.00157 0.00004 0.00012 0.00016 2.12269 a2 2.08087 0.00042 0.00004 0.00023 0.00027 2.08114 a3 2.11855 -0.00015 -0.00007 -0.00036 -0.00043 2.11812 a4 2.11648 0.00264 -0.00009 -0.00042 -0.00051 2.11597 a5 2.16136 -0.00280 0.00049 0.00078 0.00127 2.16263 a6 1.93159 0.00383 -0.00136 -0.00500 -0.00637 1.92522 a7 1.92352 -0.00043 -0.00102 -0.00780 -0.00882 1.91470 a8 1.99048 -0.00199 0.00108 0.00203 0.00311 1.99359 a9 1.89769 0.00092 -0.00018 0.00474 0.00456 1.90224 a10 1.99059 0.00477 0.00024 0.00175 0.00200 1.99258 a11 1.99351 -0.00364 -0.00006 -0.00777 -0.00782 1.98569 a12 1.89832 -0.00055 -0.00006 0.00287 0.00280 1.90113 a13 1.92449 -0.00035 -0.00029 -0.00608 -0.00638 1.91811 a14 2.09292 0.00017 0.00020 0.00144 0.00164 2.09456 a15 2.04680 0.00031 -0.00004 0.00095 0.00091 2.04770 a16 2.12251 -0.00013 -0.00007 -0.00056 -0.00063 2.12189 a17 2.04075 0.00004 -0.00003 -0.00033 -0.00036 2.04039 a18 2.05440 -0.00031 0.00007 0.00101 0.00108 2.05547 a19 1.83869 -0.00041 0.00020 0.00144 0.00164 1.84033 a20 1.89341 0.00002 0.00044 0.00347 0.00391 1.89732 a21 1.98251 0.00046 -0.00015 0.00021 0.00006 1.98257 a22 1.97474 -0.00014 -0.00016 -0.00259 -0.00275 1.97198 a23 1.86595 0.00018 -0.00022 -0.00101 -0.00124 1.86471 a24 1.97607 -0.00001 0.00037 0.00145 0.00182 1.97789 a25 1.99222 -0.00047 -0.00025 -0.00109 -0.00133 1.99089 a26 1.91227 -0.00013 -0.00018 -0.00299 -0.00318 1.90910 a27 1.95073 -0.00012 -0.00019 -0.00129 -0.00149 1.94925 a28 1.97805 0.00023 0.00044 0.00420 0.00465 1.98270 a29 1.87085 0.00018 0.00016 0.00396 0.00412 1.87496 a30 1.98112 0.00013 0.00018 0.00127 0.00145 1.98258 a31 1.98296 -0.00001 -0.00025 -0.00421 -0.00446 1.97850 a32 1.91627 0.00014 0.00045 0.00243 0.00288 1.91916 a33 1.89719 0.00006 -0.00048 0.00159 0.00112 1.89831 a34 2.04014 0.00001 0.00005 -0.00396 -0.00391 2.03623 a35 2.01328 -0.00054 -0.00008 -0.00366 -0.00374 2.00953 a36 1.93578 0.00036 -0.00014 -0.00129 -0.00143 1.93435 a37 1.89970 0.00037 0.00017 0.00390 0.00407 1.90378 a38 1.89906 0.00007 -0.00001 -0.00009 -0.00010 1.89896 a39 1.90096 -0.00007 -0.00003 -0.00004 -0.00008 1.90088 a40 1.90289 0.00018 0.00003 0.00030 0.00033 1.90322 d1 0.01338 -0.00376 -0.00008 -0.00014 -0.00023 0.01315 d2 -0.01633 -0.00139 -0.00006 -0.00002 -0.00008 -0.01640 d3 0.02087 -0.00312 0.00021 0.00097 0.00117 0.02204 d4 3.21431 -0.00139 0.00066 0.00553 0.00618 3.22050 d6 5.01699 -0.00040 -0.00594 -0.03763 -0.04357 4.97342 d7 2.95722 -0.00225 -0.00675 -0.04265 -0.04940 2.90782 d8 0.83646 0.00009 -0.00612 -0.03491 -0.04103 0.79543 d10 3.18257 -0.00084 -0.00138 -0.02311 -0.02448 3.15809 d11 1.17035 -0.00022 -0.00084 -0.02374 -0.02458 1.14578 d12 5.30998 -0.00078 -0.00105 -0.01949 -0.02054 5.28944 d13 3.10908 0.00104 -0.00123 -0.00116 -0.00238 3.10669 d14 3.14112 0.00031 -0.00038 0.00050 0.00012 3.14125 d15 3.15560 -0.00016 0.00023 0.00009 0.00032 3.15592 d16 3.11665 -0.00010 -0.00011 -0.00020 -0.00031 3.11634 d17 3.10714 0.00063 -0.00001 0.00102 0.00100 3.10815 d18 8.03213 0.00129 0.00083 0.00939 0.01022 8.04235 d19 3.71231 0.00011 0.00260 0.01471 0.01732 3.72963 d20 1.65707 -0.00001 0.00236 0.01124 0.01360 1.67066 d21 5.77384 0.00054 0.00293 0.01641 0.01933 5.79317 d22 2.99303 0.00009 0.00203 0.03366 0.03570 3.02873 d23 0.94032 0.00000 0.00188 0.03281 0.03469 0.97501 d24 5.05373 0.00018 0.00169 0.03190 0.03359 5.08731 d25 3.23722 -0.00015 -0.00066 -0.01715 -0.01780 3.21942 d26 1.16926 -0.00029 -0.00039 -0.01417 -0.01455 1.15470 d27 5.32686 -0.00035 -0.00054 -0.01638 -0.01692 5.30994 d28 3.60141 -0.00037 0.00365 0.01369 0.01734 3.61875 d29 1.54179 -0.00094 0.00332 0.00916 0.01248 1.55427 d30 5.65951 -0.00047 0.00354 0.01337 0.01690 5.67641 d31 3.48125 -0.00019 0.00752 0.03459 0.04211 3.52336 d32 1.45080 -0.00026 0.00762 0.03235 0.03996 1.49077 d33 5.62654 -0.00050 0.00827 0.03339 0.04166 5.66820 d34 1.01829 -0.00017 -0.00190 -0.01701 -0.01891 0.99938 d35 -1.11397 -0.00015 -0.00168 -0.01321 -0.01489 -1.12885 d36 3.12259 0.00000 -0.00169 -0.01567 -0.01736 3.10524 d37 -3.44415 0.00051 -0.00939 -0.09132 -0.10070 -3.54486 d38 0.76103 -0.00018 -0.00912 -0.09033 -0.09944 0.66158 d39 -1.34526 -0.00030 -0.00901 -0.09024 -0.09925 -1.44451 d5 10.00950 0.00162 0.00092 0.01046 0.01138 10.02088 d9 6.02139 0.01298 0.00000 0.00000 0.00000 6.02139 Item Value Threshold Converged? Maximum Force 0.004768 0.002500 NO RMS Force 0.001004 0.001667 YES Maximum Displacement 0.100705 0.010000 NO RMS Displacement 0.020474 0.006667 NO Predicted change in Energy=-1.524986D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.365334( 1) 3 3 N 2 1.342064( 2) 1 121.621( 42) 4 4 C 3 1.343215( 3) 2 119.241( 43) 1 0.754( 82) 0 5 5 C 4 1.363897( 4) 3 121.359( 44) 2 -0.940( 83) 0 6 6 C 1 1.403763( 5) 2 121.236( 45) 3 1.263( 84) 0 7 7 C 6 1.535821( 6) 1 123.910( 46) 2 184.521( 85) 0 8 8 Si 7 1.961732( 7) 6 110.307( 47) 1 574.154( 86) 0 9 9 C 8 1.899460( 8) 7 109.704( 48) 6 284.956( 87) 0 10 10 C 8 1.878432( 9) 7 114.224( 49) 6 166.606( 88) 0 11 11 C 8 1.884193( 10) 7 108.990( 50) 6 45.575( 89) 0 12 12 Si 7 1.943105( 11) 6 114.167( 51) 1 345.000( 90) 0 13 13 C 12 1.882639( 12) 7 113.772( 52) 6 180.945( 91) 0 14 14 C 12 1.898745( 13) 7 108.927( 53) 6 65.648( 92) 0 15 15 C 12 1.884954( 14) 7 109.900( 54) 6 303.063( 93) 0 16 16 C 3 1.495785( 15) 2 120.010( 55) 1 178.000( 94) 0 17 17 H 1 1.063262( 16) 2 117.325( 56) 3 179.980( 95) 0 18 18 H 2 1.069401( 17) 1 121.575( 57) 6 180.821( 96) 0 19 19 H 4 1.068901( 18) 3 116.906( 58) 2 178.553( 97) 0 20 20 H 5 1.064708( 19) 4 117.770( 59) 3 178.084( 98) 0 21 21 H 7 1.095673( 20) 6 105.443( 60) 1 460.793( 99) 0 22 22 H 9 1.087588( 21) 8 108.709( 61) 7 213.692(100) 0 23 23 H 9 1.087558( 22) 8 113.593( 62) 7 95.722(101) 0 24 24 H 9 1.088293( 23) 8 112.986( 63) 7 331.924(102) 0 25 25 H 10 1.089354( 24) 8 106.840( 64) 7 173.533(103) 0 26 26 H 10 1.085966( 25) 8 113.325( 65) 7 55.864(104) 0 27 27 H 10 1.082790( 26) 8 114.070( 66) 7 291.482(105) 0 28 28 H 11 1.088520( 27) 8 109.383( 67) 7 184.459(106) 0 29 29 H 11 1.086910( 28) 8 111.684( 68) 7 66.160(107) 0 30 30 H 11 1.086669( 29) 8 113.600( 69) 7 304.237(108) 0 31 31 H 13 1.088858( 30) 12 107.428( 70) 7 207.339(109) 0 32 32 H 13 1.083144( 31) 12 113.593( 71) 7 89.053(110) 0 33 33 H 13 1.086428( 32) 12 113.360( 72) 7 325.234(111) 0 34 34 H 14 1.089231( 33) 12 109.959( 73) 7 201.874(112) 0 35 35 H 14 1.088645( 34) 12 108.765( 74) 7 85.415(113) 0 36 36 H 14 1.084532( 35) 12 116.667( 75) 7 324.764(114) 0 37 37 H 15 1.086096( 36) 12 115.138( 76) 7 57.260(115) 0 38 38 H 15 1.088108( 37) 12 110.830( 77) 7 -64.679(116) 0 39 39 H 15 1.088523( 38) 12 109.078( 78) 7 177.917(117) 0 40 40 H 16 1.077951( 39) 3 108.803( 79) 2 -203.105(118) 0 41 41 H 16 1.078450( 40) 3 108.912( 80) 2 37.906(119) 0 42 42 H 16 1.079691( 41) 3 109.047( 81) 2 -82.764(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.365334 3 7 0 1.142810 0.000000 2.068982 4 6 0 2.315986 0.015414 1.415036 5 6 0 2.369003 0.011939 0.052174 6 6 0 1.199977 -0.026453 -0.727946 7 6 0 1.275865 0.072364 -2.258705 8 14 0 2.762226 -1.012759 -2.938139 9 6 0 4.409224 -0.133505 -2.588485 10 6 0 2.724058 -1.295949 -4.794709 11 6 0 2.732524 -2.694088 -2.088178 12 14 0 -0.420581 -0.220393 -3.159827 13 6 0 -0.309351 -0.124596 -5.036734 14 6 0 -1.611349 1.186270 -2.703096 15 6 0 -1.118842 -1.904664 -2.681584 16 6 0 1.101153 0.045195 3.563504 17 1 0 -0.944622 -0.000327 -0.488073 18 1 0 -0.911052 0.007026 1.925291 19 1 0 3.202291 0.038906 2.012081 20 1 0 3.328555 0.056287 -0.407059 21 1 0 1.552603 1.111109 -2.470656 22 1 0 5.099830 -0.350756 -3.400096 23 1 0 4.897383 -0.470125 -1.676800 24 1 0 4.311504 0.949423 -2.542648 25 1 0 3.651542 -1.804312 -5.055539 26 1 0 2.692837 -0.375140 -5.369565 27 1 0 1.912134 -1.930029 -5.128111 28 1 0 3.599835 -3.272545 -2.401283 29 1 0 1.851137 -3.267588 -2.363185 30 1 0 2.760012 -2.633799 -1.003531 31 1 0 -1.285095 0.187447 -5.405740 32 1 0 -0.079175 -1.073111 -5.506351 33 1 0 0.411056 0.608515 -5.388712 34 1 0 -2.641043 0.867088 -2.858908 35 1 0 -1.438819 2.023791 -3.376847 36 1 0 -1.537885 1.577987 -1.694449 37 1 0 -1.265412 -2.057775 -1.616371 38 1 0 -0.474147 -2.705906 -3.037055 39 1 0 -2.085333 -2.039138 -3.163969 40 1 0 2.022202 -0.360883 3.949183 41 1 0 0.275415 -0.556609 3.908530 42 1 0 0.981388 1.069922 3.881819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365334 0.000000 3 N 2.363620 1.342064 0.000000 4 C 2.714103 2.316571 1.343215 0.000000 5 C 2.369607 2.708635 2.360340 1.363897 0.000000 6 C 1.403763 2.412979 2.797638 2.416527 1.405946 7 C 2.595152 3.842750 4.330337 3.818569 2.557101 8 Si 4.157912 5.213008 5.359053 4.495153 3.185373 9 C 5.114619 5.923830 5.690279 4.520177 3.340170 10 C 5.664734 6.859017 7.161710 6.359806 5.032784 11 C 4.368671 5.162513 5.202622 4.448304 3.469270 12 Si 3.195304 4.550005 5.461978 5.336083 4.260600 13 C 5.047763 6.410748 7.253654 6.966874 5.752322 14 C 3.363096 4.533851 5.636077 5.809809 4.981342 15 C 3.474255 4.610542 5.595596 5.680408 4.828236 16 C 3.730032 2.458969 1.495785 2.468324 3.733361 17 H 1.063262 2.080247 3.300894 3.775399 3.357399 18 H 2.129979 1.069401 2.058894 3.267141 3.777215 19 H 3.782149 3.267180 2.060635 1.068901 2.129866 20 H 3.353826 3.771449 3.303246 2.084945 1.064708 21 H 3.122384 4.284853 4.691568 4.108760 2.870428 22 H 6.139377 6.988607 6.759575 5.573990 4.416688 23 H 5.197792 5.784459 5.324352 4.056946 3.100717 24 H 5.094657 5.895999 5.675312 4.529650 3.374210 25 H 6.492132 7.603743 7.765827 6.852988 5.570674 26 H 6.018665 7.262986 7.607581 6.806273 5.445177 27 H 5.803343 7.038898 7.490995 6.838173 5.551155 28 H 5.425359 6.152703 6.060510 5.198387 4.280448 29 H 4.437171 5.292041 5.551843 5.026842 4.105782 30 H 3.944824 4.490666 4.358047 3.614548 2.875297 31 H 5.559553 6.894494 7.861382 7.714945 6.570546 32 H 5.610502 6.955422 7.747934 7.404545 6.169936 33 H 5.438518 6.793850 7.518175 7.090241 5.813150 34 H 3.987519 5.056795 6.273236 6.600310 5.857153 35 H 4.191542 5.352963 6.357483 6.410483 5.505020 36 H 2.779620 3.770597 4.882579 5.192577 4.557079 37 H 2.906607 3.837482 4.859609 5.129713 4.502969 38 H 4.095173 5.189197 6.000674 5.917055 5.001351 39 H 4.303184 5.387140 6.477867 6.675334 5.864435 40 H 4.451470 3.300881 2.106828 2.578722 3.930133 41 H 3.957559 2.617921 2.108583 3.272408 4.424685 42 H 4.144439 2.905263 2.111200 2.996357 4.208442 6 7 8 9 10 6 C 0.000000 7 C 1.535821 0.000000 8 Si 2.880690 1.961732 0.000000 9 C 3.711109 3.157384 1.899460 0.000000 10 C 4.524711 3.225037 1.878432 3.009732 0.000000 11 C 3.363808 3.131164 1.884193 3.101325 3.046338 12 Si 2.928799 1.943105 3.287439 4.864257 3.703838 13 C 4.566547 3.204551 3.824594 5.315915 3.260708 14 C 3.643552 3.126384 4.900932 6.164596 5.415904 15 C 3.566693 3.134020 3.990489 5.805616 4.427607 16 C 4.293186 5.824893 6.793364 6.987290 8.619293 17 H 2.158131 2.840948 4.557254 5.752663 5.803876 18 H 3.390757 4.721515 6.179473 6.978485 7.750495 19 H 3.394301 4.685280 5.079796 4.759371 6.952909 20 H 2.154219 2.764488 2.805344 2.441820 4.630922 21 H 2.110789 1.095673 2.488482 3.118209 3.545061 22 H 4.738609 4.013043 2.473064 1.087588 2.912495 23 H 3.842913 3.707871 2.538567 1.087558 3.889304 24 H 3.731900 3.172533 2.531172 1.088293 3.554358 25 H 5.281952 4.121654 2.429161 3.074416 1.089354 26 H 4.888235 3.447538 2.514598 3.277007 1.085966 27 H 4.846877 3.556389 2.521907 3.989067 1.082790 28 H 4.369952 4.075485 2.469096 3.247110 3.225276 29 H 3.688221 3.390742 2.498982 4.051795 3.249871 30 H 3.050887 3.331887 2.523982 3.388724 4.020469 31 H 5.301235 4.059013 4.889822 6.361227 4.318233 32 H 5.056172 3.700736 3.830524 5.435303 2.900725 33 H 4.769520 3.291246 3.763222 4.937329 3.054473 34 H 4.482505 4.041534 5.721488 7.126049 6.100030 35 H 4.264202 3.525311 5.202103 6.282917 5.510041 36 H 3.317264 3.240752 5.172010 6.252728 6.002940 37 H 3.315676 3.377598 4.365890 6.070363 5.157333 38 H 3.913328 3.374485 3.653853 5.537668 3.912268 39 H 4.558329 4.071313 4.960169 6.792781 5.132434 40 H 4.760613 6.267583 6.957570 6.963524 8.821712 41 H 4.757393 6.279434 7.298573 7.712236 9.071320 42 H 4.743390 6.227991 7.349882 7.420453 9.160589 11 12 13 14 15 11 C 0.000000 12 Si 4.148454 0.000000 13 C 4.954723 1.882639 0.000000 14 C 5.857007 1.898745 2.976480 0.000000 15 C 3.975970 1.884954 3.061151 3.130000 0.000000 16 C 6.488956 6.898506 8.716791 6.923149 6.908795 17 H 4.830951 2.731542 4.594489 2.599782 2.910042 18 H 6.056368 5.113776 6.989217 4.827318 4.992098 19 H 4.949956 6.319895 7.876811 6.835238 6.669344 20 H 3.278106 4.659432 5.890753 5.563390 5.366389 21 H 4.002252 2.478167 3.402733 3.173370 4.034352 22 H 3.580010 5.527175 5.655880 6.920129 6.450021 23 H 3.130792 5.526526 6.206338 6.794154 6.265976 24 H 3.996860 4.913452 5.359691 5.929759 6.136267 25 H 3.231335 4.762847 4.302381 6.494274 5.329380 26 H 4.018282 3.821029 3.030955 5.298498 4.908521 27 H 3.240064 3.498365 2.864077 5.292159 3.895246 28 H 1.088520 5.104387 5.668943 6.865024 4.920932 29 H 1.086910 3.883394 4.657680 5.651655 3.283248 30 H 1.086669 4.537656 5.655424 6.048988 4.288707 31 H 5.954051 2.440869 1.088858 2.899720 3.438836 32 H 4.713504 2.519893 1.083144 3.912876 3.122770 33 H 5.214396 2.519253 1.086428 3.411225 3.998149 34 H 6.492397 2.490706 3.341130 1.089231 3.167199 35 H 6.427997 2.473917 2.940491 1.088645 4.002316 36 H 6.053267 2.574854 3.947018 1.084532 3.644021 37 H 4.075658 2.544007 4.043527 3.438673 1.086096 38 H 3.344136 2.489120 3.269409 4.068635 1.088108 39 H 4.979762 2.465613 3.213538 3.292464 1.088523 40 H 6.511385 7.518308 9.286478 7.736226 7.497766 41 H 6.823980 7.110494 8.974760 7.093032 6.869556 42 H 7.271527 7.294875 9.090295 7.077918 7.505823 16 17 18 19 20 16 C 0.000000 17 H 4.539002 0.000000 18 H 2.595027 2.413609 0.000000 19 H 2.611845 4.842437 4.114382 0.000000 20 H 4.552671 4.274321 4.839066 2.422495 0.000000 21 H 6.144190 3.376694 5.158774 4.895510 2.919775 22 H 8.039771 6.718489 8.038561 5.748404 3.501624 23 H 6.491356 5.980202 6.851325 4.091490 2.085803 24 H 6.957663 5.722777 6.937268 4.775453 2.514880 25 H 9.176767 6.726131 8.534061 7.317822 5.017421 26 H 9.083494 6.099227 8.145489 7.410781 5.021626 27 H 8.950048 5.780550 7.840474 7.518214 5.314135 28 H 7.268389 5.917759 7.058536 5.531864 3.889941 29 H 6.831006 4.691195 6.061668 5.648139 4.130053 30 H 5.548570 4.574406 5.387826 4.053748 2.813465 31 H 9.282336 4.933015 7.342784 8.670800 6.803660 32 H 9.214448 5.204131 7.555662 8.278370 6.236260 33 H 8.996429 5.121018 7.456836 7.930144 5.799451 34 H 7.478430 3.041564 5.159568 7.652253 6.504235 35 H 7.650802 3.561784 5.697241 7.383781 5.951351 36 H 6.079477 2.073254 3.995417 6.210990 5.258820 37 H 6.070767 2.368344 4.114893 6.125529 5.199638 38 H 7.322397 3.746840 5.672368 6.822313 5.385827 39 H 7.730267 3.552237 5.609482 7.685618 6.426628 40 H 1.077951 5.349886 3.582663 2.303217 4.566994 41 H 1.078450 4.596526 2.378786 3.538045 5.321806 42 H 1.079691 4.893966 2.922170 3.080799 4.993108 21 22 23 24 25 21 H 0.000000 22 H 3.947623 0.000000 23 H 3.783922 1.739248 0.000000 24 H 2.764572 1.745606 1.762970 0.000000 25 H 4.425702 2.636447 3.840319 3.785924 0.000000 26 H 3.451484 3.110147 4.301809 3.516533 1.749360 27 H 4.054608 3.954939 4.791094 4.553332 1.745455 28 H 4.838635 3.432851 3.172075 4.283861 3.033720 29 H 4.390178 4.487438 4.192438 4.885570 3.554069 30 H 4.199360 4.053463 3.114985 4.197081 4.231033 31 H 4.185738 6.714130 7.249858 6.332443 5.334804 32 H 4.080313 5.637392 6.308342 5.670294 3.828333 33 H 3.173450 5.182606 5.921900 4.840434 4.053825 34 H 4.218644 7.854753 7.746831 6.960224 7.180404 35 H 3.256191 6.956504 7.018350 5.909008 6.586665 36 H 3.220496 7.119589 6.753352 5.943895 7.047484 37 H 4.325834 6.827290 6.364301 6.403376 6.005710 38 H 4.358683 6.061992 5.975144 6.042211 4.680647 39 H 4.862028 7.384643 7.309705 7.087810 6.045239 40 H 6.603152 7.967672 6.319042 7.007259 9.264084 41 H 6.716138 8.759759 7.250240 7.757309 9.659685 42 H 6.378238 8.485646 6.971729 7.237263 9.760497 26 27 28 29 30 26 H 0.000000 27 H 1.756553 0.000000 28 H 4.245974 3.476532 0.000000 29 H 4.255941 3.072068 1.749119 0.000000 30 H 4.916127 4.269233 1.751288 1.753967 0.000000 31 H 4.017681 3.844874 6.697824 5.570491 6.610732 32 H 2.861804 2.200610 5.292832 4.292008 5.547262 33 H 2.484849 2.960634 5.844286 5.123654 5.938015 34 H 6.024684 5.805563 7.502969 6.125437 6.698510 35 H 5.176522 5.470694 7.375021 6.312687 6.704921 36 H 5.934661 5.999903 7.100946 5.950822 6.057098 37 H 5.708367 4.737661 5.075665 3.425530 4.112349 38 H 4.571964 3.266318 4.162044 2.485264 3.821021 39 H 5.519461 4.455277 5.867206 4.200731 5.338397 40 H 9.342859 9.212578 7.162061 6.951560 5.499080 41 H 9.589572 9.285795 7.631632 7.011898 5.883560 42 H 9.518685 9.541741 8.074072 7.653138 6.383392 31 32 33 34 35 31 H 0.000000 32 H 1.747390 0.000000 33 H 1.747718 1.755571 0.000000 34 H 2.964264 4.163712 3.972666 0.000000 35 H 2.740839 3.996776 3.077766 1.746873 0.000000 36 H 3.971296 4.866904 4.287870 1.754509 1.743279 37 H 4.404625 4.184336 4.914286 3.462815 4.448430 38 H 3.826198 2.986544 4.159238 4.182519 4.839016 39 H 3.259386 3.231815 4.265150 2.974563 4.119549 40 H 9.937478 9.712372 9.525325 8.342893 8.446067 41 H 9.473354 9.435703 9.370946 7.505388 7.916677 42 H 9.600753 9.687885 9.299512 7.655100 7.710740 36 37 38 39 40 36 H 0.000000 37 H 3.646794 0.000000 38 H 4.613661 1.750576 0.000000 39 H 3.942434 1.751478 1.748315 0.000000 40 H 6.948670 6.683056 7.780643 8.383634 0.000000 41 H 6.264018 5.928927 7.309067 7.602056 1.758188 42 H 6.140002 6.712726 8.015377 8.289400 1.770602 41 42 41 H 0.000000 42 H 1.773334 0.000000 Interatomic angles: C1-C2-N3=121.6213 C2-N3-C4=119.2406 N3-C4-C5=121.3593 C2-C1-C6=121.2362 C1-C6-C7=123.9096 C6-C7-Si8=110.307 C7-Si8-C9=109.7045 C7-Si8-C10=114.2243 C9-Si8-C10=105.6252 C7-Si8-C11=108.9904 C9-Si8-C11=110.1017 C10-Si8-C11=108.1197 C6-C7-Si12=114.1666 Si8-C7-Si12=114.6794 C7-Si12-C13=113.7717 C7-Si12-C14=108.9265 C13-Si12-C14=103.8374 C7-Si12-C15=109.8999 C13-Si12-C15=108.6808 C14-Si12-C15=111.6305 C2-N3-C16=120.0096 C4-N3-C16=120.6916 C2-C1-H17=117.3247 C6-C1-H17=121.4262 C1-C2-H18=121.5752 N3-C2-H18=116.802 N3-C4-H19=116.9058 C5-C4-H19=121.7329 C4-C5-H20=117.7699 C6-C7-H21=105.4433 Si8-C7-H21=105.4286 Si12-C7-H21=105.8809 Si8-C9-H22=108.7086 Si8-C9-H23=113.593 H22-C9-H23=106.1839 Si8-C9-H24=112.9863 H22-C9-H24=106.6914 H23-C9-H24=108.2395 Si8-C10-H25=106.8401 Si8-C10-H26=113.3247 H25-C10-H26=107.0631 Si8-C10-H27=114.0696 H25-C10-H27=106.9431 H26-C10-H27=108.1792 Si8-C11-H28=109.3832 Si8-C11-H29=111.6836 H28-C11-H29=107.0341 Si8-C11-H30=113.6004 H28-C11-H30=107.2436 H29-C11-H30=107.5978 Si12-C13-H31=107.4275 Si12-C13-H32=113.5934 H31-C13-H32=107.1249 Si12-C13-H33=113.3598 H31-C13-H33=106.9201 H32-C13-H33=108.0313 Si12-C14-H34=109.9595 Si12-C14-H35=108.7649 H34-C14-H35=106.6621 Si12-C14-H36=116.6675 H34-C14-H36=107.6327 H35-C14-H36=106.6774 Si12-C15-H37=115.1376 Si12-C15-H38=110.8301 H37-C15-H38=107.2508 Si12-C15-H39=109.0783 H37-C15-H39=107.3013 H38-C15-H39=106.8775 N3-C16-H40=108.8026 N3-C16-H41=108.9123 H40-C16-H41=109.2409 N3-C16-H42=109.0466 H40-C16-H42=110.2936 H41-C16-H42=110.5097 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.590219 -1.215247 0.024272 2 6 0 -2.944925 -1.204964 0.193986 3 7 0 -3.665748 -0.084404 0.033067 4 6 0 -3.042040 1.052205 -0.318127 5 6 0 -1.690411 1.094437 -0.495692 6 6 0 -0.888472 -0.043910 -0.301412 7 6 0 0.616718 -0.002934 -0.603851 8 14 0 1.394810 1.679164 0.039199 9 6 0 0.907135 3.097311 -1.126553 10 6 0 3.272501 1.689702 0.090889 11 6 0 0.758761 2.023305 1.779082 12 14 0 1.580443 -1.601416 -0.063717 13 6 0 3.428758 -1.527898 -0.413941 14 6 0 0.977931 -3.066856 -1.109994 15 6 0 1.326832 -1.911874 1.778116 16 6 0 -5.153366 -0.123658 0.184138 17 1 0 -1.087182 -2.140702 0.169230 18 1 0 -3.483330 -2.091369 0.454800 19 1 0 -3.654893 1.916516 -0.459291 20 1 0 -1.259224 2.017726 -0.804266 21 1 0 0.693829 0.038970 -1.696004 22 1 0 1.725450 3.812543 -1.167206 23 1 0 0.034256 3.653992 -0.793429 24 1 0 0.730454 2.766088 -2.148050 25 1 0 3.575416 2.703746 0.349054 26 1 0 3.730294 1.454060 -0.865260 27 1 0 3.697356 1.033143 0.839797 28 1 0 1.123354 2.993521 2.111688 29 1 0 1.119604 1.286185 2.491696 30 1 0 -0.325400 2.045150 1.849563 31 1 0 3.775868 -2.550961 -0.549840 32 1 0 4.006770 -1.099920 0.395959 33 1 0 3.673587 -0.987412 -1.324030 34 1 0 1.192181 -4.003282 -0.596548 35 1 0 1.540051 -3.086237 -2.042085 36 1 0 -0.072480 -3.073006 -1.379825 37 1 0 0.291640 -2.013492 2.090615 38 1 0 1.765264 -1.110633 2.369530 39 1 0 1.841151 -2.829368 2.058407 40 1 0 -5.504375 0.866665 0.425036 41 1 0 -5.405352 -0.795629 0.989130 42 1 0 -5.592812 -0.461649 -0.742352 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5589769 0.3089911 0.2297393 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1422.8695796312 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65618320 A.U. after 12 cycles Convg = 0.5533D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000326026 -0.009109763 -0.000804765 2 6 0.000065580 -0.000197613 0.000128238 3 7 -0.000742797 0.000773419 0.000003977 4 6 0.000110154 -0.000143409 -0.000116883 5 6 0.000058265 -0.000403932 0.000236948 6 6 0.001499277 0.017174335 0.001166737 7 6 -0.000736547 -0.012633284 -0.000816058 8 14 0.000200631 0.000411627 -0.000036272 9 6 -0.000028708 -0.000047327 -0.000193418 10 6 0.000074053 0.000154953 -0.000040909 11 6 0.000054370 0.000034858 0.000312280 12 14 -0.001463647 0.005001133 0.000707927 13 6 0.000293926 0.000113710 0.000087793 14 6 0.000122734 0.000122205 -0.000134308 15 6 0.000156567 -0.000361216 -0.000658056 16 6 0.000408563 -0.000543492 0.000041806 17 1 0.000118136 -0.000049230 0.000086572 18 1 0.000048109 0.000057005 -0.000108925 19 1 0.000023725 0.000049318 0.000051367 20 1 -0.000156432 -0.000317108 0.000291006 21 1 0.000703208 -0.000026321 0.000121598 22 1 0.000037464 -0.000006534 -0.000054409 23 1 0.000065315 0.000011874 0.000010372 24 1 -0.000096002 -0.000090102 0.000132842 25 1 -0.000020194 0.000025423 -0.000078355 26 1 -0.000090775 -0.000084220 0.000054400 27 1 -0.000333816 -0.000325598 0.000088013 28 1 -0.000027059 0.000037236 -0.000069234 29 1 -0.000200674 0.000011660 0.000041559 30 1 0.000200109 -0.000118695 -0.000176291 31 1 0.000002963 -0.000212495 -0.000019286 32 1 0.000347386 0.000058544 -0.000105643 33 1 -0.000111549 0.000249211 0.000009597 34 1 0.000044775 0.000063201 -0.000114808 35 1 0.000133512 0.000057666 0.000105835 36 1 -0.000311783 0.000080575 -0.000277629 37 1 0.000161249 0.000288714 -0.000006341 38 1 -0.000302514 -0.000111188 0.000054043 39 1 -0.000039270 -0.000206598 0.000045453 40 1 0.000129941 0.000176822 0.000070418 41 1 -0.000097067 0.000147701 -0.000083017 42 1 0.000024846 -0.000113060 0.000045827 ------------------------------------------------------------------- Cartesian Forces: Max 0.017174335 RMS 0.002137894 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000561( 1) 3 N 2 0.000079( 2) 1 0.001683( 42) 4 C 3 -0.000203( 3) 2 0.001325( 43) 1 -0.003928( 82) 0 5 C 4 -0.000530( 4) 3 0.000159( 44) 2 -0.001537( 83) 0 6 C 1 0.000022( 5) 2 0.002113( 45) 3 -0.003050( 84) 0 7 C 6 0.000466( 6) 1 -0.000837( 46) 2 -0.001223( 85) 0 8 Si 7 -0.000130( 7) 6 0.002096( 47) 1 0.000614( 86) 0 9 C 8 -0.000099( 8) 7 0.000286( 48) 6 -0.000075( 87) 0 10 C 8 0.000019( 9) 7 -0.000995( 49) 6 -0.001872( 88) 0 11 C 8 0.000080( 10) 7 0.000164( 50) 6 -0.000380( 89) 0 12 Si 7 0.000210( 11) 6 0.006299( 51) 1 0.016306( 90) 0 13 C 12 0.000070( 12) 7 -0.002214( 52) 6 -0.001237( 91) 0 14 C 12 0.000145( 13) 7 0.000914( 53) 6 0.001888( 92) 0 15 C 12 0.000214( 14) 7 0.000525( 54) 6 -0.001116( 93) 0 16 C 3 0.000052( 15) 2 0.001143( 55) 1 0.000796( 94) 0 17 H 1 -0.000145( 16) 2 -0.000046( 56) 3 -0.000088( 95) 0 18 H 2 -0.000098( 17) 1 -0.000137( 57) 6 -0.000099( 96) 0 19 H 4 0.000049( 18) 3 -0.000059( 58) 2 -0.000087( 97) 0 20 H 5 -0.000280( 19) 4 -0.000377( 59) 3 0.000553( 98) 0 21 H 7 0.000129( 20) 6 -0.000263( 60) 1 0.001379( 99) 0 22 H 9 0.000066( 21) 8 -0.000004( 61) 7 0.000018( 100) 0 23 H 9 0.000034( 22) 8 0.000113( 62) 7 0.000034( 101) 0 24 H 9 -0.000075( 23) 8 -0.000159( 63) 7 0.000289( 102) 0 25 H 10 -0.000010( 24) 8 0.000166( 64) 7 -0.000049( 103) 0 26 H 10 -0.000098( 25) 8 -0.000001( 65) 7 -0.000176( 104) 0 27 H 10 0.000414( 26) 8 -0.000448( 66) 7 -0.000144( 105) 0 28 H 11 -0.000021( 27) 8 -0.000124( 67) 7 -0.000103( 106) 0 29 H 11 0.000146( 28) 8 -0.000094( 68) 7 -0.000261( 107) 0 30 H 11 -0.000177( 29) 8 0.000211( 69) 7 -0.000391( 108) 0 31 H 13 -0.000057( 30) 12 0.000055( 70) 7 -0.000400( 109) 0 32 H 13 0.000068( 31) 12 0.000227( 71) 7 -0.000645( 110) 0 33 H 13 0.000091( 32) 12 -0.000089( 72) 7 -0.000479( 111) 0 34 H 14 -0.000044( 33) 12 0.000014( 73) 7 -0.000253( 112) 0 35 H 14 0.000000( 34) 12 -0.000034( 74) 7 -0.000349( 113) 0 36 H 14 -0.000250( 35) 12 0.000690( 75) 7 -0.000128( 114) 0 37 H 15 -0.000069( 36) 12 -0.000658( 76) 7 -0.000082( 115) 0 38 H 15 -0.000115( 37) 12 0.000585( 77) 7 -0.000215( 116) 0 39 H 15 0.000040( 38) 12 0.000430( 78) 7 0.000061( 117) 0 40 H 16 0.000070( 39) 3 0.000107( 79) 2 0.000411( 118) 0 41 H 16 -0.000035( 40) 3 -0.000139( 80) 2 -0.000346( 119) 0 42 H 16 -0.000097( 41) 3 0.000158( 81) 2 -0.000026( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.016305860 RMS 0.001768523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 37 out of a maximum of 130 on scan point 19 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 35 36 37 Trust test= 8.90D-01 RLast= 2.24D-01 DXMaxT set to 2.83D-01 Eigenvalues --- 0.00061 0.00240 0.00348 0.00485 0.00690 Eigenvalues --- 0.00883 0.01623 0.02829 0.03651 0.04187 Eigenvalues --- 0.05114 0.07179 0.07731 0.07813 0.07872 Eigenvalues --- 0.08053 0.08252 0.08278 0.08326 0.08558 Eigenvalues --- 0.08910 0.09090 0.09423 0.09515 0.09916 Eigenvalues --- 0.10557 0.11661 0.13067 0.13752 0.15894 Eigenvalues --- 0.17159 0.17756 0.17888 0.18323 0.18751 Eigenvalues --- 0.18847 0.19552 0.19816 0.19977 0.20172 Eigenvalues --- 0.20652 0.21064 0.21809 0.22084 0.22828 Eigenvalues --- 0.23267 0.24467 0.26708 0.28429 0.29456 Eigenvalues --- 0.29997 0.30201 0.30298 0.30721 0.31220 Eigenvalues --- 0.31662 0.31744 0.31927 0.32386 0.32607 Eigenvalues --- 0.33118 0.33259 0.33374 0.33716 0.33922 Eigenvalues --- 0.34108 0.34224 0.34662 0.35114 0.35157 Eigenvalues --- 0.35591 0.36318 0.36407 0.37375 0.37620 Eigenvalues --- 0.38119 0.38356 0.38411 0.38421 0.38460 Eigenvalues --- 0.38490 0.38515 0.38542 0.38605 0.38623 Eigenvalues --- 0.38681 0.38835 0.39106 0.39289 0.39295 Eigenvalues --- 0.39520 0.39883 0.40189 0.40615 0.40801 Eigenvalues --- 0.41157 0.41235 0.41281 0.41316 0.41610 Eigenvalues --- 0.43076 0.43989 0.45940 0.47270 0.49120 Eigenvalues --- 0.51266 0.51785 0.53928 0.56001 0.56875 Eigenvalues --- 0.61606 0.68782 0.73282 0.78444 0.83783 Eigenvalues --- 1.10000 2.15354 3.50275 24.157591000.00000 RFO step: Lambda=-4.83904500D-04. Quartic linear search produced a step of 1.15260. Maximum step size ( 0.283) exceeded in Quadratic search. -- Step size scaled by 0.767 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.58011 0.00056 0.00097 0.00209 0.00306 2.58317 r2 2.53613 0.00008 -0.00099 -0.00212 -0.00311 2.53302 r3 2.53831 -0.00020 0.00173 0.00205 0.00378 2.54209 r4 2.57739 -0.00053 -0.00133 -0.00163 -0.00295 2.57444 r5 2.65273 0.00002 -0.00153 -0.00280 -0.00433 2.64840 r6 2.90228 0.00047 -0.00228 0.00096 -0.00131 2.90097 r7 3.70714 -0.00013 0.00199 0.00405 0.00604 3.71318 r8 3.58946 -0.00010 -0.00108 -0.00186 -0.00294 3.58652 r9 3.54972 0.00002 -0.00040 0.00034 -0.00006 3.54966 r10 3.56061 0.00008 0.00116 0.00206 0.00322 3.56383 r11 3.67194 0.00021 -0.00507 -0.00423 -0.00930 3.66263 r12 3.55767 0.00007 0.00143 0.00119 0.00261 3.56028 r13 3.58811 0.00015 0.00256 0.00206 0.00462 3.59273 r14 3.56205 0.00021 -0.00109 -0.00035 -0.00143 3.56062 r15 2.82662 0.00005 0.00005 0.00011 0.00016 2.82678 r16 2.00927 -0.00014 0.00080 -0.00068 0.00011 2.00939 r17 2.02087 -0.00010 -0.00013 -0.00038 -0.00051 2.02037 r18 2.01993 0.00005 0.00004 0.00035 0.00038 2.02032 r19 2.01201 -0.00028 0.00159 0.00079 0.00237 2.01438 r20 2.07052 0.00013 -0.00122 -0.00098 -0.00220 2.06832 r21 2.05524 0.00007 0.00006 0.00018 0.00024 2.05548 r22 2.05519 0.00003 0.00012 -0.00001 0.00011 2.05530 r23 2.05658 -0.00008 -0.00005 -0.00011 -0.00016 2.05642 r24 2.05858 -0.00001 0.00044 -0.00024 0.00020 2.05878 r25 2.05218 -0.00010 -0.00081 -0.00133 -0.00214 2.05004 r26 2.04618 0.00041 0.00123 0.00170 0.00293 2.04911 r27 2.05700 -0.00002 0.00018 0.00017 0.00035 2.05736 r28 2.05396 0.00015 0.00017 0.00036 0.00052 2.05448 r29 2.05351 -0.00018 -0.00096 -0.00080 -0.00176 2.05175 r30 2.05764 -0.00006 -0.00050 0.00007 -0.00043 2.05722 r31 2.04685 0.00007 -0.00061 -0.00114 -0.00175 2.04509 r32 2.05305 0.00009 0.00110 0.00075 0.00186 2.05491 r33 2.05835 -0.00004 0.00017 -0.00015 0.00002 2.05836 r34 2.05724 0.00000 -0.00050 0.00022 -0.00028 2.05696 r35 2.04947 -0.00025 0.00015 -0.00089 -0.00074 2.04873 r36 2.05242 -0.00007 0.00069 0.00022 0.00092 2.05334 r37 2.05623 -0.00012 0.00052 0.00042 0.00094 2.05717 r38 2.05701 0.00004 -0.00022 -0.00026 -0.00048 2.05653 r39 2.03703 0.00007 0.00000 0.00059 0.00059 2.03763 r40 2.03797 -0.00003 -0.00027 -0.00057 -0.00084 2.03713 r41 2.04032 -0.00010 0.00023 -0.00003 0.00019 2.04052 a1 2.12269 0.00168 0.00018 0.00044 0.00062 2.12332 a2 2.08114 0.00133 0.00031 0.00036 0.00067 2.08181 a3 2.11812 0.00016 -0.00050 -0.00080 -0.00130 2.11682 a4 2.11597 0.00211 -0.00058 -0.00058 -0.00116 2.11481 a5 2.16263 -0.00084 0.00147 0.00773 0.00919 2.17182 a6 1.92522 0.00210 -0.00734 -0.01232 -0.01966 1.90556 a7 1.91470 0.00029 -0.01017 -0.00204 -0.01221 1.90250 a8 1.99359 -0.00100 0.00358 0.00794 0.01153 2.00511 a9 1.90224 0.00016 0.00525 -0.00473 0.00052 1.90276 a10 1.99258 0.00630 0.00230 0.01092 0.01322 2.00581 a11 1.98569 -0.00221 -0.00902 -0.00412 -0.01314 1.97255 a12 1.90113 0.00091 0.00323 0.00214 0.00537 1.90650 a13 1.91811 0.00053 -0.00735 -0.00112 -0.00847 1.90964 a14 2.09456 0.00114 0.00189 0.00628 0.00817 2.10273 a15 2.04770 -0.00005 0.00104 -0.00126 -0.00022 2.04749 a16 2.12189 -0.00014 -0.00072 -0.00132 -0.00204 2.11985 a17 2.04039 -0.00006 -0.00042 -0.00101 -0.00143 2.03896 a18 2.05547 -0.00038 0.00124 0.00054 0.00178 2.05726 a19 1.84033 -0.00026 0.00189 0.00122 0.00311 1.84344 a20 1.89732 0.00000 0.00451 0.00109 0.00560 1.90292 a21 1.98257 0.00011 0.00007 0.00173 0.00180 1.98437 a22 1.97198 -0.00016 -0.00317 -0.00190 -0.00508 1.96690 a23 1.86471 0.00017 -0.00142 0.00050 -0.00092 1.86379 a24 1.97789 0.00000 0.00210 0.00863 0.01073 1.98862 a25 1.99089 -0.00045 -0.00153 -0.01001 -0.01154 1.97935 a26 1.90910 -0.00012 -0.00366 -0.00299 -0.00665 1.90245 a27 1.94925 -0.00009 -0.00171 -0.00098 -0.00269 1.94655 a28 1.98270 0.00021 0.00536 0.00481 0.01017 1.99287 a29 1.87496 0.00006 0.00475 -0.00105 0.00370 1.87867 a30 1.98258 0.00023 0.00168 0.00878 0.01045 1.99303 a31 1.97850 -0.00009 -0.00514 -0.00613 -0.01126 1.96724 a32 1.91916 0.00001 0.00332 0.00468 0.00800 1.92715 a33 1.89831 -0.00003 0.00129 -0.00960 -0.00831 1.88999 a34 2.03623 0.00069 -0.00451 0.00659 0.00208 2.03831 a35 2.00953 -0.00066 -0.00432 -0.00915 -0.01346 1.99607 a36 1.93435 0.00059 -0.00164 0.00454 0.00289 1.93724 a37 1.90378 0.00043 0.00470 0.00487 0.00956 1.91334 a38 1.89896 0.00011 -0.00011 0.00087 0.00076 1.89972 a39 1.90088 -0.00014 -0.00009 -0.00107 -0.00116 1.89972 a40 1.90322 0.00016 0.00038 0.00004 0.00042 1.90365 d1 0.01315 -0.00393 -0.00026 -0.00278 -0.00304 0.01011 d2 -0.01640 -0.00154 -0.00009 0.00057 0.00048 -0.01592 d3 0.02204 -0.00305 0.00135 0.00324 0.00459 0.02663 d4 3.22050 -0.00122 0.00713 0.00915 0.01628 3.23677 d6 4.97342 -0.00007 -0.05022 -0.05787 -0.10809 4.86532 d7 2.90782 -0.00187 -0.05694 -0.07270 -0.12964 2.77818 d8 0.79543 -0.00038 -0.04729 -0.06171 -0.10900 0.68644 d10 3.15809 -0.00124 -0.02822 -0.01716 -0.04538 3.11271 d11 1.14578 0.00189 -0.02833 -0.00144 -0.02977 1.11601 d12 5.28944 -0.00112 -0.02367 -0.01202 -0.03569 5.25375 d13 3.10669 0.00080 -0.00275 -0.00342 -0.00617 3.10052 d14 3.14125 -0.00009 0.00014 -0.00443 -0.00429 3.13696 d15 3.15592 -0.00010 0.00037 0.00280 0.00317 3.15909 d16 3.11634 -0.00009 -0.00035 -0.00034 -0.00070 3.11565 d17 3.10815 0.00055 0.00116 0.00047 0.00163 3.10978 d18 8.04235 0.00138 0.01178 0.01810 0.02989 8.07224 d19 3.72963 0.00002 0.01996 -0.00875 0.01121 3.74085 d20 1.67066 0.00003 0.01567 -0.00940 0.00627 1.67694 d21 5.79317 0.00029 0.02228 -0.00641 0.01587 5.80904 d22 3.02873 -0.00005 0.04114 -0.02708 0.01406 3.04279 d23 0.97501 -0.00018 0.03999 -0.03439 0.00560 0.98061 d24 5.08731 -0.00014 0.03871 -0.03414 0.00458 5.09189 d25 3.21942 -0.00010 -0.02052 -0.03431 -0.05483 3.16459 d26 1.15470 -0.00026 -0.01678 -0.03178 -0.04855 1.10615 d27 5.30994 -0.00039 -0.01950 -0.03461 -0.05411 5.25583 d28 3.61875 -0.00040 0.01999 0.01211 0.03210 3.65085 d29 1.55427 -0.00065 0.01439 0.00725 0.02163 1.57590 d30 5.67641 -0.00048 0.01948 0.00657 0.02605 5.70246 d31 3.52336 -0.00025 0.04853 0.06741 0.11594 3.63931 d32 1.49077 -0.00035 0.04606 0.07104 0.11711 1.60787 d33 5.66820 -0.00013 0.04801 0.08021 0.12823 5.79643 d34 0.99938 -0.00008 -0.02180 -0.00901 -0.03081 0.96857 d35 -1.12885 -0.00022 -0.01716 -0.00631 -0.02346 -1.15232 d36 3.10524 0.00006 -0.02001 -0.01067 -0.03068 3.07456 d37 -3.54486 0.00041 -0.11607 -0.12037 -0.23644 -3.78130 d38 0.66158 -0.00035 -0.11462 -0.12082 -0.23544 0.42614 d39 -1.44451 -0.00003 -0.11440 -0.11693 -0.23133 -1.67583 d5 10.02088 0.00061 0.01312 0.01391 0.02702 10.04790 d9 6.02139 0.01631 0.00000 0.00000 0.00000 6.02139 Item Value Threshold Converged? Maximum Force 0.006299 0.002500 NO RMS Force 0.000959 0.001667 YES Maximum Displacement 0.236438 0.010000 NO RMS Displacement 0.047548 0.006667 NO Predicted change in Energy=-2.127335D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.366955( 1) 3 3 N 2 1.340418( 2) 1 121.657( 42) 4 4 C 3 1.345215( 3) 2 119.279( 43) 1 0.579( 82) 0 5 5 C 4 1.362334( 4) 3 121.285( 44) 2 -0.912( 83) 0 6 6 C 1 1.401473( 5) 2 121.170( 45) 3 1.526( 84) 0 7 7 C 6 1.535126( 6) 1 124.436( 46) 2 185.453( 85) 0 8 8 Si 7 1.964930( 7) 6 109.181( 47) 1 575.702( 86) 0 9 9 C 8 1.897904( 8) 7 109.005( 48) 6 278.762( 87) 0 10 10 C 8 1.878400( 9) 7 114.885( 49) 6 159.178( 88) 0 11 11 C 8 1.885897( 10) 7 109.020( 50) 6 39.330( 89) 0 12 12 Si 7 1.938182( 11) 6 114.924( 51) 1 345.000( 90) 0 13 13 C 12 1.884022( 12) 7 113.019( 52) 6 178.345( 91) 0 14 14 C 12 1.901192( 13) 7 109.234( 53) 6 63.943( 92) 0 15 15 C 12 1.884197( 14) 7 109.414( 54) 6 301.018( 93) 0 16 16 C 3 1.495870( 15) 2 120.478( 55) 1 177.647( 94) 0 17 17 H 1 1.063322( 16) 2 117.312( 56) 3 179.734( 95) 0 18 18 H 2 1.069133( 17) 1 121.458( 57) 6 181.002( 96) 0 19 19 H 4 1.069105( 18) 3 116.824( 58) 2 178.513( 97) 0 20 20 H 5 1.065963( 19) 4 117.872( 59) 3 178.177( 98) 0 21 21 H 7 1.094507( 20) 6 105.621( 60) 1 462.505( 99) 0 22 22 H 9 1.087713( 21) 8 109.030( 61) 7 214.335(100) 0 23 23 H 9 1.087616( 22) 8 113.696( 62) 7 96.081(101) 0 24 24 H 9 1.088209( 23) 8 112.695( 63) 7 332.834(102) 0 25 25 H 10 1.089461( 24) 8 106.787( 64) 7 174.339(103) 0 26 26 H 10 1.084834( 25) 8 113.940( 65) 7 56.185(104) 0 27 27 H 10 1.084341( 26) 8 113.408( 66) 7 291.744(105) 0 28 28 H 11 1.088706( 27) 8 109.002( 67) 7 181.317(106) 0 29 29 H 11 1.087186( 28) 8 111.529( 68) 7 63.378(107) 0 30 30 H 11 1.085740( 29) 8 114.183( 69) 7 301.137(108) 0 31 31 H 13 1.088632( 30) 12 107.640( 70) 7 209.178(109) 0 32 32 H 13 1.082218( 31) 12 114.192( 71) 7 90.292(110) 0 33 33 H 13 1.087411( 32) 12 112.714( 72) 7 326.727(111) 0 34 34 H 14 1.089239( 33) 12 110.418( 73) 7 208.517(112) 0 35 35 H 14 1.088495( 34) 12 108.289( 74) 7 92.124(113) 0 36 36 H 14 1.084141( 35) 12 116.787( 75) 7 332.111(114) 0 37 37 H 15 1.086581( 36) 12 114.366( 76) 7 55.495(115) 0 38 38 H 15 1.088606( 37) 12 110.996( 77) 7 -66.023(116) 0 39 39 H 15 1.088268( 38) 12 109.626( 78) 7 176.159(117) 0 40 40 H 16 1.078265( 39) 3 108.846( 79) 2 -216.652(118) 0 41 41 H 16 1.078004( 40) 3 108.846( 80) 2 24.416(119) 0 42 42 H 16 1.079795( 41) 3 109.071( 81) 2 -96.018(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.366955 3 7 0 1.140971 0.000000 2.070451 4 6 0 2.316760 0.011862 1.417011 5 6 0 2.369690 0.005320 0.055722 6 6 0 1.198728 -0.031932 -0.725367 7 6 0 1.292343 0.085943 -2.253095 8 14 0 2.749674 -1.061789 -2.901048 9 6 0 4.400011 -0.152371 -2.674358 10 6 0 2.638791 -1.530833 -4.716562 11 6 0 2.746520 -2.672140 -1.919534 12 14 0 -0.382018 -0.167156 -3.195966 13 6 0 -0.215317 0.037697 -5.061384 14 6 0 -1.590167 1.217960 -2.709799 15 6 0 -1.071282 -1.875648 -2.800782 16 6 0 1.110756 0.052931 3.565078 17 1 0 -0.944771 -0.004379 -0.487895 18 1 0 -0.911954 0.008332 1.924910 19 1 0 3.201634 0.036150 2.016506 20 1 0 3.329696 0.045366 -0.405864 21 1 0 1.615356 1.112954 -2.450217 22 1 0 5.066031 -0.416894 -3.492627 23 1 0 4.923685 -0.418644 -1.759059 24 1 0 4.289185 0.929994 -2.694475 25 1 0 3.551930 -2.073993 -4.957560 26 1 0 2.584462 -0.680736 -5.388312 27 1 0 1.810553 -2.193953 -4.940367 28 1 0 3.568515 -3.298086 -2.262749 29 1 0 1.830065 -3.234836 -2.079091 30 1 0 2.868803 -2.540613 -0.848750 31 1 0 -1.170502 0.396908 -5.440473 32 1 0 0.014417 -0.878610 -5.589398 33 1 0 0.531582 0.778254 -5.337392 34 1 0 -2.619147 0.869154 -2.787100 35 1 0 -1.482625 2.031575 -3.424842 36 1 0 -1.461582 1.655534 -1.726255 37 1 0 -1.199161 -2.073075 -1.739968 38 1 0 -0.427628 -2.657743 -3.199655 39 1 0 -2.044041 -1.995714 -3.273699 40 1 0 1.908923 -0.560450 3.951536 41 1 0 0.166066 -0.336761 3.908290 42 1 0 1.232450 1.077236 3.884368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366955 0.000000 3 N 2.364018 1.340418 0.000000 4 C 2.715776 2.317331 1.345215 0.000000 5 C 2.370351 2.708282 2.359854 1.362334 0.000000 6 C 1.401473 2.411592 2.796596 2.416960 1.408062 7 C 2.598840 3.844775 4.327048 3.811115 2.549080 8 Si 4.135721 5.186902 5.332085 4.470546 3.166323 9 C 5.151262 5.976246 5.758278 4.594149 3.405937 10 C 5.617172 6.805575 7.116914 6.332798 5.020645 11 C 4.285827 5.048239 5.063408 4.303614 3.348496 12 Si 3.223054 4.581935 5.484759 5.347430 4.263229 13 C 5.066102 6.432054 7.259752 6.955694 5.733069 14 C 3.369728 4.542244 5.638557 5.809416 4.979866 15 C 3.536959 4.694223 5.669306 5.729861 4.851592 16 C 3.734483 2.463398 1.495870 2.463803 3.728641 17 H 1.063322 2.081605 3.300829 3.777104 3.358760 18 H 2.130026 1.069133 2.058095 3.268420 3.776647 19 H 3.783922 3.267060 2.061686 1.069105 2.130201 20 H 3.354647 3.772508 3.305255 2.085674 1.065963 21 H 3.138726 4.291718 4.679759 4.081645 2.841760 22 H 6.167407 7.032354 6.821124 5.643303 4.476528 23 H 5.245210 5.847213 5.399012 4.131442 3.161655 24 H 5.149971 5.979734 5.786248 4.651640 3.478947 25 H 6.441666 7.544345 7.714085 6.819941 5.554658 26 H 6.014711 7.264742 7.627596 6.845713 5.491294 27 H 5.700768 6.919092 7.376540 6.748194 5.487289 28 H 5.360196 6.065181 5.962128 5.105221 4.210105 29 H 4.258629 5.068386 5.306384 4.795899 3.917554 30 H 3.924936 4.426522 4.238143 3.457391 2.747537 31 H 5.579100 6.918720 7.868572 7.702879 6.549386 32 H 5.658050 7.011634 7.791942 7.428559 6.180293 33 H 5.419964 6.770268 7.473498 7.028242 5.749934 34 H 3.922153 4.987137 6.204008 6.540082 5.806577 35 H 4.249119 5.411727 6.419407 6.477508 5.573182 36 H 2.803029 3.800653 4.891733 5.182437 4.536220 37 H 2.960256 3.922831 4.928808 5.164802 4.503435 38 H 4.181417 5.300980 6.107218 5.997671 5.051175 39 H 4.344892 5.449463 6.533538 6.711909 5.879644 40 H 4.424108 3.261618 2.107685 2.630150 3.963555 41 H 3.926286 2.568924 2.107487 3.309606 4.451434 42 H 4.215173 3.002788 2.111658 2.898034 4.135317 6 7 8 9 10 6 C 0.000000 7 C 1.535126 0.000000 8 Si 2.863500 1.964930 0.000000 9 C 3.749838 3.145132 1.897904 0.000000 10 C 4.500014 3.239685 1.878400 3.028638 0.000000 11 C 3.285178 3.135748 1.885897 3.106932 3.022838 12 Si 2.936138 1.938182 3.270297 4.810415 3.646521 13 C 4.561295 3.187766 3.829764 5.199545 3.274923 14 C 3.643917 3.130320 4.905920 6.145021 5.428356 15 C 3.586026 3.120020 3.907957 5.737657 4.189720 16 C 4.292186 5.821100 6.763094 7.056338 8.569059 17 H 2.156790 2.851100 4.537659 5.776609 5.749227 18 H 3.388299 4.724476 6.151630 7.028233 7.686740 19 H 3.396194 4.677324 5.058861 4.845188 6.935880 20 H 2.156173 2.750403 2.790728 2.516096 4.641537 21 H 2.111741 1.094507 2.493880 3.066853 3.629511 22 H 4.770949 4.003749 2.476159 1.087713 2.937749 23 H 3.885018 3.699368 2.538522 1.087616 3.899298 24 H 3.788617 3.144567 2.525860 1.088209 3.587242 25 H 5.255382 4.133424 2.428459 3.102400 1.089461 26 H 4.907572 3.476630 2.521702 3.307709 1.084834 27 H 4.776494 3.562008 2.514471 4.001018 1.084341 28 H 4.318240 4.078322 2.465553 3.279685 3.163664 29 H 3.534084 3.368530 2.498685 4.057161 3.242517 30 H 3.016265 3.369897 2.532397 3.373595 4.004064 31 H 5.294278 4.040010 4.893287 6.243694 4.330237 32 H 5.077229 3.700591 3.839585 5.315855 2.841580 33 H 4.729933 3.251298 3.773786 4.787750 3.187106 34 H 4.431576 4.024715 5.706642 7.093997 6.093330 35 H 4.328381 3.585933 5.268360 6.319671 5.598693 36 H 3.305536 3.213297 5.147685 6.206906 5.992323 37 H 3.308407 3.336503 4.238408 5.992738 4.887128 38 H 3.957527 3.373735 3.568120 5.464331 3.601924 39 H 4.567931 4.062806 4.898040 6.729260 4.922082 40 H 4.759950 6.268607 6.922146 7.090452 8.752729 41 H 4.757109 6.277726 7.319002 7.828891 9.051423 42 H 4.741418 6.217290 7.274563 7.386627 9.097022 11 12 13 14 15 11 C 0.000000 12 Si 4.206183 0.000000 13 C 5.097736 1.884022 0.000000 14 C 5.879137 1.901192 2.968701 0.000000 15 C 3.998326 1.884197 3.082837 3.138141 0.000000 16 C 6.338983 6.927376 8.727804 6.930105 7.000349 17 H 4.774115 2.770711 4.631488 2.616774 2.977767 18 H 5.945512 5.151214 7.021002 4.837737 5.089885 19 H 4.799414 6.328804 7.859522 6.833446 6.717071 20 H 3.164827 4.648296 5.851584 5.557710 5.366054 21 H 3.985987 2.486831 3.365373 3.217730 4.033938 22 H 3.597345 5.461832 5.528135 6.898589 6.346118 23 H 3.137522 5.502584 6.125596 6.783262 6.256810 24 H 3.994461 4.824456 5.166139 5.886420 6.051242 25 H 3.199386 4.713299 4.319972 6.506193 5.105401 26 H 4.003045 3.724265 2.908915 5.311026 4.635470 27 H 3.198457 3.458064 3.016464 5.308623 3.603348 28 H 1.088706 5.126434 5.768638 6.870700 4.882676 29 H 1.087186 3.943524 4.877205 5.650059 3.284212 30 H 1.085740 4.659459 5.822865 6.121501 4.447120 31 H 6.095829 2.444931 1.088632 2.882156 3.484583 32 H 4.914167 2.528209 1.082218 3.906710 3.154236 33 H 5.337876 2.512801 1.087411 3.405790 4.005840 34 H 6.487204 2.499171 3.412050 1.089239 3.151191 35 H 6.502042 2.469441 2.874002 1.088495 3.978070 36 H 6.039391 2.578315 3.910710 1.084141 3.711628 37 H 3.994937 2.533807 4.056490 3.453168 1.086581 38 H 3.422591 2.491007 3.282759 4.075847 1.088606 39 H 5.024022 2.472244 3.267233 3.294190 1.088268 40 H 6.295258 7.515975 9.279165 7.731737 7.497011 41 H 6.787951 7.127385 8.985585 7.021440 6.993630 42 H 7.073578 7.367913 9.121576 7.174259 7.662763 16 17 18 19 20 16 C 0.000000 17 H 4.544785 0.000000 18 H 2.604515 2.413062 0.000000 19 H 2.601947 4.844207 4.114702 0.000000 20 H 4.548861 4.275544 4.839987 2.425770 0.000000 21 H 6.128788 3.413707 5.171965 4.860802 2.873688 22 H 8.104082 6.732632 8.078789 5.833676 3.571646 23 H 6.565611 6.018825 6.914378 4.174588 2.141785 24 H 7.074862 5.756418 7.017125 4.916815 2.634564 25 H 9.116935 6.669448 8.463495 7.294725 5.025834 26 H 9.103476 6.076762 8.135291 7.464996 5.089930 27 H 8.825010 5.675434 7.706759 7.436837 5.280536 28 H 7.157756 5.862454 6.967316 5.437256 3.831936 29 H 6.571413 4.546149 5.836852 5.417976 3.975966 30 H 5.412863 4.594132 5.337081 3.867839 2.663805 31 H 9.296366 4.973934 7.380156 8.651720 6.761853 32 H 9.266831 5.263996 7.622969 8.297283 6.222044 33 H 8.950727 5.129304 7.444300 7.858735 5.717214 34 H 7.411381 2.975389 5.085132 7.592761 6.460467 35 H 7.713601 3.613870 5.747958 7.451997 6.018113 36 H 6.097825 2.134465 4.043065 6.194857 5.224214 37 H 6.164344 2.431441 4.224462 6.158484 5.174763 38 H 7.448221 3.829023 5.796869 6.901951 5.406435 39 H 7.805035 3.596459 5.685364 7.722166 6.423982 40 H 1.078265 5.306725 3.519670 2.402368 4.623045 41 H 1.078004 4.546524 2.283641 3.596190 5.363441 42 H 1.079795 5.002685 3.095238 2.906967 4.885620 21 22 23 24 25 21 H 0.000000 22 H 3.915892 0.000000 23 H 3.710597 1.739403 0.000000 24 H 2.691189 1.747753 1.759664 0.000000 25 H 4.493742 2.680393 3.853868 3.832627 0.000000 26 H 3.576157 3.133914 4.325753 3.571735 1.750059 27 H 4.144223 3.981460 4.792080 4.576755 1.745589 28 H 4.827758 3.472237 3.222014 4.310732 2.959846 29 H 4.368880 4.517782 4.195693 4.875631 3.549360 30 H 4.181432 4.040802 3.090947 4.179629 4.191267 31 H 4.149139 6.584126 7.166383 6.134564 5.351628 32 H 4.047689 5.488937 6.243715 5.470399 3.787104 33 H 3.101995 5.039123 5.790302 4.596479 4.171581 34 H 4.254873 7.823914 7.720725 6.909221 7.173228 35 H 3.375091 6.991744 7.058272 5.921208 6.674703 36 H 3.207189 7.072818 6.713786 5.876664 7.034629 37 H 4.310075 6.713224 6.342456 6.328622 5.738098 38 H 4.353573 5.940330 5.977075 5.947721 4.389519 39 H 4.871666 7.286545 7.302773 7.000359 5.844349 40 H 6.623360 8.087243 6.459086 7.215022 9.184894 41 H 6.680773 8.876354 7.400033 7.886780 9.648075 42 H 6.346247 8.446823 6.907325 7.255790 9.669019 26 27 28 29 30 26 H 0.000000 27 H 1.757673 0.000000 28 H 4.193808 3.388093 0.000000 29 H 4.247762 3.044785 1.749267 0.000000 30 H 4.914022 4.240447 1.750073 1.753471 0.000000 31 H 3.906890 3.981126 6.797735 5.787215 6.784463 32 H 2.585482 2.318938 5.436181 4.601155 5.777846 33 H 2.519039 3.259971 5.940786 5.329866 6.051891 34 H 6.020465 5.800122 7.478502 6.094218 6.745465 35 H 5.268115 5.567488 7.434363 6.365536 6.817336 36 H 5.936269 5.987982 7.080117 5.905519 6.093430 37 H 5.437354 4.394945 4.950220 3.262040 4.190607 38 H 4.215621 2.873088 4.154153 2.585706 4.050546 39 H 5.255834 4.204162 5.849699 4.239247 5.505754 40 H 9.365019 9.041236 6.990439 6.597501 5.280640 41 H 9.612168 9.189790 7.643810 6.856855 5.898405 42 H 9.534201 9.429254 7.898588 7.383356 6.178098 31 32 33 34 35 31 H 0.000000 32 H 1.747329 0.000000 33 H 1.747324 1.753899 0.000000 34 H 3.059734 4.224122 4.054546 0.000000 35 H 2.613872 3.923725 3.047243 1.746316 0.000000 36 H 3.932465 4.850188 4.216946 1.756059 1.739841 37 H 4.449200 4.209231 4.905813 3.430679 4.446044 38 H 3.860573 3.011908 4.158855 4.172763 4.811801 39 H 3.344043 3.293575 4.311329 2.962262 4.069041 40 H 9.930218 9.732410 9.485430 8.243567 8.522449 41 H 9.472279 9.514341 9.319845 7.351184 7.880484 42 H 9.653480 9.749932 9.253186 7.706269 7.855376 36 37 38 39 40 36 H 0.000000 37 H 3.737858 0.000000 38 H 4.673791 1.751509 0.000000 39 H 4.008174 1.752752 1.748301 0.000000 40 H 6.964783 6.658937 7.810098 8.360020 0.000000 41 H 6.194076 6.064772 7.500821 7.695302 1.757685 42 H 6.250706 6.889873 8.178588 8.450819 1.773174 41 42 41 H 0.000000 42 H 1.771196 0.000000 Interatomic angles: C1-C2-N3=121.657 C2-N3-C4=119.2788 N3-C4-C5=121.285 C2-C1-C6=121.1697 C1-C6-C7=124.4364 C6-C7-Si8=109.1806 C7-Si8-C9=109.005 C7-Si8-C10=114.8846 C9-Si8-C10=106.644 C7-Si8-C11=109.0202 C9-Si8-C11=110.3925 C10-Si8-C11=106.8404 C6-C7-Si12=114.9242 Si8-C7-Si12=113.8298 C7-Si12-C13=113.0187 C7-Si12-C14=109.2343 C13-Si12-C14=103.309 C7-Si12-C15=109.4144 C13-Si12-C15=109.7931 C14-Si12-C15=111.9944 C2-N3-C16=120.4778 C4-N3-C16=120.1782 C2-C1-H17=117.3123 C6-C1-H17=121.493 C1-C2-H18=121.4582 N3-C2-H18=116.8828 N3-C4-H19=116.824 C5-C4-H19=121.8884 C4-C5-H20=117.8722 C6-C7-H21=105.6215 Si8-C7-H21=105.6532 Si12-C7-H21=106.8501 Si8-C9-H22=109.0295 Si8-C9-H23=113.6963 H22-C9-H23=106.1848 Si8-C9-H24=112.6953 H22-C9-H24=106.8781 H23-C9-H24=107.9449 Si8-C10-H25=106.7872 Si8-C10-H26=113.9395 H25-C10-H26=107.1983 Si8-C10-H27=113.4082 H25-C10-H27=106.8371 H26-C10-H27=108.2497 Si8-C11-H28=109.0023 Si8-C11-H29=111.5293 H28-C11-H29=107.0143 Si8-C11-H30=114.1829 H28-C11-H30=107.1888 H29-C11-H30=107.6005 Si12-C13-H31=107.6396 Si12-C13-H32=114.1924 H31-C13-H32=107.2019 Si12-C13-H33=112.7145 H31-C13-H33=106.8316 H32-C13-H33=107.877 Si12-C14-H34=110.4177 Si12-C14-H35=108.2885 H34-C14-H35=106.6231 Si12-C14-H36=116.7868 H34-C14-H36=107.7988 H35-C14-H36=106.4124 Si12-C15-H37=114.3662 Si12-C15-H38=110.9959 H37-C15-H38=107.2634 Si12-C15-H39=109.6263 H37-C15-H39=107.3982 H38-C15-H39=106.8591 N3-C16-H40=108.8462 N3-C16-H41=108.8458 H40-C16-H41=109.2046 N3-C16-H42=109.0709 H40-C16-H42=110.5009 H41-C16-H42=110.3368 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.579084 -1.234656 0.069333 2 6 0 -2.935727 -1.228159 0.236792 3 7 0 -3.664319 -0.121499 0.033870 4 6 0 -3.048558 1.009361 -0.355489 5 6 0 -1.698165 1.055741 -0.529388 6 6 0 -0.887309 -0.070801 -0.292626 7 6 0 0.612294 -0.017564 -0.616612 8 14 0 1.353873 1.680964 0.036084 9 6 0 0.976091 3.046252 -1.226972 10 6 0 3.214775 1.684595 0.291853 11 6 0 0.572553 2.092796 1.702380 12 14 0 1.622956 -1.576676 -0.064993 13 6 0 3.445346 -1.476525 -0.532329 14 6 0 1.006896 -3.095484 -1.028435 15 6 0 1.453569 -1.806098 1.797497 16 6 0 -5.153200 -0.157096 0.173835 17 1 0 -1.069171 -2.149452 0.253156 18 1 0 -3.466170 -2.109489 0.528225 19 1 0 -3.670015 1.861695 -0.529567 20 1 0 -1.270434 1.971670 -0.867613 21 1 0 0.676423 0.032235 -1.708103 22 1 0 1.802096 3.753787 -1.242144 23 1 0 0.085607 3.624824 -0.992024 24 1 0 0.869487 2.663270 -2.239968 25 1 0 3.494622 2.704817 0.552158 26 1 0 3.781177 1.412314 -0.592407 27 1 0 3.538314 1.051548 1.110614 28 1 0 0.966181 3.045484 2.052698 29 1 0 0.822662 1.349166 2.454999 30 1 0 -0.509151 2.182627 1.676362 31 1 0 3.804041 -2.493495 -0.681431 32 1 0 4.072906 -1.023465 0.224043 33 1 0 3.610750 -0.944235 -1.466015 34 1 0 1.152773 -4.002019 -0.442471 35 1 0 1.616317 -3.202147 -1.924008 36 1 0 -0.025018 -3.077934 -1.360413 37 1 0 0.427790 -1.874423 2.149303 38 1 0 1.925872 -0.986353 2.336022 39 1 0 1.963207 -2.718418 2.101258 40 1 0 -5.484609 0.772818 0.607521 41 1 0 -5.422018 -0.969709 0.829189 42 1 0 -5.595899 -0.298830 -0.800786 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5633347 0.3084764 0.2306637 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1424.3433065989 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65625966 A.U. after 16 cycles Convg = 0.5178D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000573912 -0.010967102 -0.001207644 2 6 0.000103717 -0.000246007 0.000084331 3 7 -0.001198440 0.001096489 0.000074123 4 6 0.000158948 -0.000107186 -0.000332510 5 6 0.000148515 0.000016709 0.000766240 6 6 0.002753829 0.020749323 0.001071601 7 6 -0.000362429 -0.016162475 -0.000490993 8 14 0.000497126 0.000174189 0.000207506 9 6 0.000076213 0.000069911 -0.000346331 10 6 -0.000279485 0.000280887 -0.000160581 11 6 0.000284249 -0.000173010 0.000129196 12 14 -0.001850325 0.006831052 0.000422596 13 6 0.000747284 0.000028328 0.000005500 14 6 -0.000131746 -0.000061415 -0.000326692 15 6 0.000168721 -0.000362144 -0.000539699 16 6 0.000591764 -0.000780597 -0.000008418 17 1 -0.000428872 0.000524112 -0.000684801 18 1 0.000059893 0.000113010 -0.000131910 19 1 0.000048446 0.000063708 0.000095869 20 1 -0.000358462 -0.000171899 0.000400591 21 1 0.000347494 -0.000045336 0.000071271 22 1 0.000016359 0.000152537 -0.000012841 23 1 -0.000255850 -0.000205541 0.000334306 24 1 0.000060943 -0.000081427 -0.000163308 25 1 -0.000078550 -0.000000037 -0.000066471 26 1 0.000176408 0.000072427 0.000108083 27 1 -0.000707306 -0.000020296 -0.000140343 28 1 -0.000130038 -0.000019113 -0.000094814 29 1 -0.000313824 -0.000053594 -0.000065717 30 1 0.000220543 -0.000132511 -0.000309232 31 1 0.000053385 -0.000342074 0.000000699 32 1 0.000601772 -0.000653823 0.000009810 33 1 -0.000070293 0.000425640 -0.000027989 34 1 -0.000026418 0.000111680 0.000085693 35 1 -0.000043438 -0.000002155 0.000157953 36 1 0.000042756 -0.000566581 0.000692111 37 1 -0.000130702 0.000067579 0.000079448 38 1 -0.000230436 0.000194110 0.000208904 39 1 -0.000050502 -0.000025680 0.000079792 40 1 0.000277565 0.000057470 0.000106805 41 1 -0.000095926 0.000332345 -0.000058672 42 1 -0.000118974 -0.000181503 -0.000023462 ------------------------------------------------------------------- Cartesian Forces: Max 0.020749323 RMS 0.002649483 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000973( 1) 3 N 2 0.000070( 2) 1 0.003429( 42) 4 C 3 -0.000456( 3) 2 0.002161( 43) 1 -0.001039( 82) 0 5 C 4 -0.001173( 4) 3 -0.000018( 44) 2 -0.000319( 83) 0 6 C 1 0.000476( 5) 2 0.005409( 45) 3 -0.000977( 84) 0 7 C 6 -0.000738( 6) 1 -0.006479( 46) 2 -0.000693( 85) 0 8 Si 7 -0.000167( 7) 6 0.007271( 47) 1 0.004165( 86) 0 9 C 8 -0.000142( 8) 7 0.000151( 48) 6 0.000098( 87) 0 10 C 8 0.000220( 9) 7 -0.003946( 49) 6 0.000317( 88) 0 11 C 8 0.000146( 10) 7 0.001417( 50) 6 0.001160( 89) 0 12 Si 7 -0.000355( 11) 6 0.003237( 51) 1 0.017037( 90) 0 13 C 12 0.000071( 12) 7 -0.004487( 52) 6 0.002315( 91) 0 14 C 12 -0.000121( 13) 7 -0.001135( 53) 6 -0.004154( 92) 0 15 C 12 0.000167( 14) 7 0.000931( 54) 6 0.000195( 93) 0 16 C 3 -0.000017( 15) 2 0.001689( 55) 1 0.001092( 94) 0 17 H 1 0.000693( 16) 2 0.000829( 56) 3 0.000939( 95) 0 18 H 2 -0.000119( 17) 1 -0.000165( 57) 6 -0.000196( 96) 0 19 H 4 0.000095( 18) 3 -0.000106( 58) 2 -0.000111( 97) 0 20 H 5 -0.000503( 19) 4 -0.000406( 59) 3 0.000282( 98) 0 21 H 7 0.000047( 20) 6 -0.000142( 60) 1 0.000693( 99) 0 22 H 9 -0.000017( 21) 8 0.000199( 61) 7 0.000230( 100) 0 23 H 9 0.000208( 22) 8 -0.000819( 62) 7 -0.000247( 101) 0 24 H 9 -0.000084( 23) 8 0.000060( 63) 7 -0.000323( 102) 0 25 H 10 -0.000051( 24) 8 0.000180( 64) 7 0.000036( 103) 0 26 H 10 -0.000019( 25) 8 -0.000281( 65) 7 0.000319( 104) 0 27 H 10 0.000582( 26) 8 -0.000109( 66) 7 0.000796( 105) 0 28 H 11 -0.000057( 27) 8 -0.000031( 67) 7 -0.000293( 106) 0 29 H 11 0.000302( 28) 8 -0.000218( 68) 7 -0.000109( 107) 0 30 H 11 -0.000296( 29) 8 0.000165( 69) 7 -0.000487( 108) 0 31 H 13 -0.000160( 30) 12 0.000033( 70) 7 -0.000601( 109) 0 32 H 13 0.000677( 31) 12 -0.000683( 71) 7 -0.000876( 110) 0 33 H 13 0.000249( 32) 12 -0.000063( 72) 7 -0.000668( 111) 0 34 H 14 -0.000017( 33) 12 0.000277( 73) 7 0.000090( 112) 0 35 H 14 -0.000110( 34) 12 0.000218( 74) 7 -0.000116( 113) 0 36 H 14 0.000404( 35) 12 -0.001022( 75) 7 -0.001142( 114) 0 37 H 15 0.000081( 36) 12 -0.000068( 76) 7 0.000267( 115) 0 38 H 15 -0.000352( 37) 12 0.000173( 77) 7 0.000110( 116) 0 39 H 15 0.000013( 38) 12 0.000118( 78) 7 -0.000151( 117) 0 40 H 16 0.000211( 39) 3 0.000075( 79) 2 0.000413( 118) 0 41 H 16 -0.000055( 40) 3 -0.000059( 80) 2 -0.000666( 119) 0 42 H 16 -0.000193( 41) 3 0.000077( 81) 2 0.000185( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.017036679 RMS 0.002131311 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 38 out of a maximum of 130 on scan point 19 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 37 38 Trust test= 3.59D-01 RLast= 5.21D-01 DXMaxT set to 2.83D-01 Eigenvalues --- 0.00142 0.00241 0.00353 0.00495 0.00689 Eigenvalues --- 0.00892 0.01623 0.02844 0.03652 0.04187 Eigenvalues --- 0.05114 0.07178 0.07732 0.07815 0.07873 Eigenvalues --- 0.08054 0.08253 0.08278 0.08328 0.08559 Eigenvalues --- 0.08914 0.09090 0.09422 0.09516 0.09915 Eigenvalues --- 0.10557 0.11662 0.13067 0.13755 0.15895 Eigenvalues --- 0.17159 0.17756 0.17890 0.18323 0.18751 Eigenvalues --- 0.18847 0.19553 0.19816 0.19976 0.20172 Eigenvalues --- 0.20652 0.21067 0.21809 0.22084 0.22828 Eigenvalues --- 0.23267 0.24467 0.26708 0.28429 0.29457 Eigenvalues --- 0.29997 0.30201 0.30298 0.30721 0.31220 Eigenvalues --- 0.31663 0.31744 0.31928 0.32386 0.32607 Eigenvalues --- 0.33118 0.33259 0.33374 0.33716 0.33922 Eigenvalues --- 0.34108 0.34224 0.34662 0.35114 0.35157 Eigenvalues --- 0.35591 0.36318 0.36407 0.37375 0.37620 Eigenvalues --- 0.38119 0.38356 0.38411 0.38421 0.38460 Eigenvalues --- 0.38490 0.38515 0.38542 0.38605 0.38623 Eigenvalues --- 0.38681 0.38835 0.39107 0.39289 0.39295 Eigenvalues --- 0.39520 0.39884 0.40189 0.40615 0.40801 Eigenvalues --- 0.41157 0.41235 0.41280 0.41316 0.41610 Eigenvalues --- 0.43078 0.43989 0.45943 0.47270 0.49120 Eigenvalues --- 0.51268 0.51785 0.53928 0.56002 0.56876 Eigenvalues --- 0.61606 0.68781 0.73287 0.78447 0.83784 Eigenvalues --- 1.09991 2.15352 3.50275 24.157591000.00000 RFO step: Lambda=-4.35749532D-04. Quartic linear search produced a step of -0.35201. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.58317 0.00097 -0.00108 0.00103 -0.00005 2.58312 r2 2.53302 0.00007 0.00109 -0.00155 -0.00046 2.53257 r3 2.54209 -0.00046 -0.00133 0.00217 0.00084 2.54293 r4 2.57444 -0.00117 0.00104 -0.00163 -0.00059 2.57385 r5 2.64840 0.00048 0.00152 -0.00153 0.00000 2.64840 r6 2.90097 -0.00074 0.00046 -0.00409 -0.00363 2.89734 r7 3.71318 -0.00017 -0.00213 0.00238 0.00025 3.71343 r8 3.58652 -0.00014 0.00103 -0.00163 -0.00060 3.58592 r9 3.54966 0.00022 0.00002 0.00088 0.00090 3.55056 r10 3.56383 0.00015 -0.00113 0.00028 -0.00085 3.56298 r11 3.66263 -0.00035 0.00327 -0.00142 0.00185 3.66449 r12 3.56028 0.00007 -0.00092 0.00084 -0.00008 3.56021 r13 3.59273 -0.00012 -0.00163 0.00109 -0.00054 3.59219 r14 3.56062 0.00017 0.00050 0.00034 0.00085 3.56146 r15 2.82678 -0.00002 -0.00006 -0.00021 -0.00026 2.82652 r16 2.00939 0.00069 -0.00004 0.00104 0.00100 2.01039 r17 2.02037 -0.00012 0.00018 -0.00030 -0.00012 2.02025 r18 2.02032 0.00010 -0.00014 0.00028 0.00014 2.02046 r19 2.01438 -0.00050 -0.00083 0.00080 -0.00003 2.01434 r20 2.06832 0.00005 0.00078 -0.00025 0.00052 2.06884 r21 2.05548 -0.00002 -0.00008 0.00014 0.00006 2.05554 r22 2.05530 0.00021 -0.00004 -0.00002 -0.00006 2.05524 r23 2.05642 -0.00008 0.00006 -0.00016 -0.00010 2.05631 r24 2.05878 -0.00005 -0.00007 0.00026 0.00018 2.05897 r25 2.05004 -0.00002 0.00075 0.00003 0.00078 2.05082 r26 2.04911 0.00058 -0.00103 0.00073 -0.00030 2.04880 r27 2.05736 -0.00006 -0.00012 -0.00004 -0.00017 2.05719 r28 2.05448 0.00030 -0.00018 0.00003 -0.00015 2.05434 r29 2.05175 -0.00030 0.00062 -0.00045 0.00016 2.05191 r30 2.05722 -0.00016 0.00015 -0.00059 -0.00044 2.05678 r31 2.04509 0.00068 0.00062 0.00007 0.00069 2.04578 r32 2.05491 0.00025 -0.00065 0.00129 0.00063 2.05554 r33 2.05836 -0.00002 -0.00001 0.00016 0.00015 2.05852 r34 2.05696 -0.00011 0.00010 -0.00089 -0.00079 2.05617 r35 2.04873 0.00040 0.00026 0.00073 0.00099 2.04973 r36 2.05334 0.00008 -0.00032 0.00059 0.00027 2.05361 r37 2.05717 -0.00035 -0.00033 -0.00019 -0.00052 2.05665 r38 2.05653 0.00001 0.00017 -0.00023 -0.00006 2.05647 r39 2.03763 0.00021 -0.00021 0.00042 0.00021 2.03783 r40 2.03713 -0.00005 0.00030 -0.00020 0.00009 2.03723 r41 2.04052 -0.00019 -0.00007 -0.00019 -0.00025 2.04026 a1 2.12332 0.00343 -0.00022 -0.00039 -0.00061 2.12271 a2 2.08181 0.00216 -0.00023 0.00023 0.00000 2.08180 a3 2.11682 -0.00002 0.00046 0.00002 0.00048 2.11730 a4 2.11481 0.00541 0.00041 0.00027 0.00068 2.11549 a5 2.17182 -0.00648 -0.00324 -0.00365 -0.00688 2.16494 a6 1.90556 0.00727 0.00692 0.00746 0.01438 1.91995 a7 1.90250 0.00015 0.00430 -0.00117 0.00313 1.90562 a8 2.00511 -0.00395 -0.00406 -0.01050 -0.01455 1.99056 a9 1.90276 0.00142 -0.00018 0.00984 0.00965 1.91241 a10 2.00581 0.00324 -0.00465 0.00308 -0.00157 2.00423 a11 1.97255 -0.00449 0.00463 -0.01299 -0.00836 1.96418 a12 1.90650 -0.00113 -0.00189 0.00544 0.00355 1.91005 a13 1.90964 0.00093 0.00298 -0.00685 -0.00387 1.90577 a14 2.10273 0.00169 -0.00288 0.00533 0.00245 2.10519 a15 2.04749 0.00083 0.00008 0.00145 0.00153 2.04902 a16 2.11985 -0.00017 0.00072 -0.00068 0.00004 2.11989 a17 2.03896 -0.00011 0.00050 -0.00109 -0.00058 2.03838 a18 2.05726 -0.00041 -0.00063 0.00113 0.00050 2.05776 a19 1.84344 -0.00014 -0.00109 -0.00095 -0.00204 1.84140 a20 1.90292 0.00020 -0.00197 0.00190 -0.00007 1.90285 a21 1.98437 -0.00082 -0.00063 0.00106 0.00043 1.98480 a22 1.96690 0.00006 0.00179 -0.00269 -0.00091 1.96600 a23 1.86379 0.00018 0.00033 0.00086 0.00119 1.86498 a24 1.98862 -0.00028 -0.00378 -0.00471 -0.00849 1.98014 a25 1.97935 -0.00011 0.00406 0.00304 0.00710 1.98645 a26 1.90245 -0.00003 0.00234 -0.00305 -0.00071 1.90174 a27 1.94655 -0.00022 0.00095 0.00186 0.00280 1.94936 a28 1.99287 0.00016 -0.00358 0.00013 -0.00345 1.98942 a29 1.87867 0.00003 -0.00130 0.00390 0.00260 1.88126 a30 1.99303 -0.00068 -0.00368 0.00009 -0.00359 1.98944 a31 1.96724 -0.00006 0.00397 -0.00469 -0.00072 1.96651 a32 1.92715 0.00028 -0.00282 0.00198 -0.00083 1.92632 a33 1.88999 0.00022 0.00293 0.00715 0.01008 1.90007 a34 2.03831 -0.00102 -0.00073 -0.00915 -0.00988 2.02843 a35 1.99607 -0.00007 0.00474 -0.00623 -0.00149 1.99457 a36 1.93724 0.00017 -0.00102 0.00170 0.00068 1.93792 a37 1.91334 0.00012 -0.00337 0.00412 0.00075 1.91409 a38 1.89972 0.00008 -0.00027 0.00055 0.00028 1.90001 a39 1.89972 -0.00006 0.00041 -0.00005 0.00036 1.90008 a40 1.90365 0.00008 -0.00015 -0.00035 -0.00050 1.90315 d1 0.01011 -0.00104 0.00107 -0.00030 0.00077 0.01088 d2 -0.01592 -0.00032 -0.00017 0.00084 0.00067 -0.01525 d3 0.02663 -0.00098 -0.00162 -0.00126 -0.00287 0.02376 d4 3.23677 -0.00069 -0.00573 -0.00005 -0.00578 3.23100 d6 4.86532 0.00010 0.03805 -0.00317 0.03488 4.90020 d7 2.77818 0.00032 0.04564 0.00065 0.04629 2.82447 d8 0.68644 0.00116 0.03837 0.00430 0.04267 0.72911 d10 3.11271 0.00231 0.01597 -0.01105 0.00492 3.11763 d11 1.11601 -0.00415 0.01048 -0.02164 -0.01116 1.10485 d12 5.25375 0.00020 0.01256 -0.01365 -0.00109 5.25266 d13 3.10052 0.00109 0.00217 0.00818 0.01035 3.11087 d14 3.13696 0.00094 0.00151 0.00470 0.00621 3.14317 d15 3.15909 -0.00020 -0.00111 -0.00231 -0.00342 3.15567 d16 3.11565 -0.00011 0.00024 0.00143 0.00168 3.11732 d17 3.10978 0.00028 -0.00057 0.00372 0.00314 3.11292 d18 8.07224 0.00069 -0.01052 0.00861 -0.00191 8.07033 d19 3.74085 0.00023 -0.00395 -0.00434 -0.00829 3.73256 d20 1.67694 -0.00025 -0.00221 -0.00791 -0.01012 1.66682 d21 5.80904 -0.00032 -0.00559 -0.00454 -0.01012 5.79892 d22 3.04279 0.00004 -0.00495 0.04238 0.03743 3.08022 d23 0.98061 0.00032 -0.00197 0.04509 0.04311 1.02373 d24 5.09189 0.00080 -0.00161 0.04564 0.04403 5.13592 d25 3.16459 -0.00029 0.01930 -0.05437 -0.03507 3.12952 d26 1.10615 -0.00011 0.01709 -0.05357 -0.03648 1.06967 d27 5.25583 -0.00049 0.01905 -0.05611 -0.03706 5.21877 d28 3.65085 -0.00060 -0.01130 -0.03986 -0.05116 3.59969 d29 1.57590 -0.00088 -0.00762 -0.04313 -0.05075 1.52515 d30 5.70246 -0.00067 -0.00917 -0.03957 -0.04874 5.65372 d31 3.63931 0.00009 -0.04081 0.01720 -0.02362 3.61569 d32 1.60787 -0.00012 -0.04122 0.01089 -0.03033 1.57754 d33 5.79643 -0.00114 -0.04514 0.00958 -0.03556 5.76087 d34 0.96857 0.00027 0.01084 0.01687 0.02771 0.99629 d35 -1.15232 0.00011 0.00826 0.01983 0.02809 -1.12423 d36 3.07456 -0.00015 0.01080 0.01485 0.02565 3.10021 d37 -3.78130 0.00041 0.08323 -0.11744 -0.03421 -3.81551 d38 0.42614 -0.00067 0.08288 -0.11940 -0.03652 0.38962 d39 -1.67583 0.00018 0.08143 -0.11641 -0.03498 -1.71082 d5 10.04790 0.00417 -0.00951 0.00597 -0.00354 10.04436 d9 6.02139 0.01704 0.00000 0.00000 0.00000 6.02139 Item Value Threshold Converged? Maximum Force 0.007271 0.002500 NO RMS Force 0.001463 0.001667 YES Maximum Displacement 0.051162 0.010000 NO RMS Displacement 0.016405 0.006667 NO Predicted change in Energy=-3.896595D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.366930( 1) 3 3 N 2 1.340177( 2) 1 121.622( 42) 4 4 C 3 1.345661( 3) 2 119.279( 43) 1 0.623( 82) 0 5 5 C 4 1.362024( 4) 3 121.312( 44) 2 -0.874( 83) 0 6 6 C 1 1.401471( 5) 2 121.209( 45) 3 1.361( 84) 0 7 7 C 6 1.533206( 6) 1 124.042( 46) 2 185.123( 85) 0 8 8 Si 7 1.965063( 7) 6 110.005( 47) 1 575.500( 86) 0 9 9 C 8 1.897588( 8) 7 109.184( 48) 6 280.761( 87) 0 10 10 C 8 1.878878( 9) 7 114.051( 49) 6 161.830( 88) 0 11 11 C 8 1.885446( 10) 7 109.573( 50) 6 41.775( 89) 0 12 12 Si 7 1.939163( 11) 6 114.834( 51) 1 345.000( 90) 0 13 13 C 12 1.883981( 12) 7 112.540( 52) 6 178.627( 91) 0 14 14 C 12 1.900907( 13) 7 109.438( 53) 6 63.303( 92) 0 15 15 C 12 1.884646( 14) 7 109.193( 54) 6 300.955( 93) 0 16 16 C 3 1.495731( 15) 2 120.618( 55) 1 178.240( 94) 0 17 17 H 1 1.063853( 16) 2 117.400( 56) 3 180.090( 95) 0 18 18 H 2 1.069070( 17) 1 121.461( 57) 6 180.806( 96) 0 19 19 H 4 1.069179( 18) 3 116.791( 58) 2 178.610( 97) 0 20 20 H 5 1.065945( 19) 4 117.901( 59) 3 178.357( 98) 0 21 21 H 7 1.094783( 20) 6 105.504( 60) 1 462.396( 99) 0 22 22 H 9 1.087746( 21) 8 109.026( 61) 7 213.860(100) 0 23 23 H 9 1.087585( 22) 8 113.721( 62) 7 95.501(101) 0 24 24 H 9 1.088155( 23) 8 112.643( 63) 7 332.254(102) 0 25 25 H 10 1.089558( 24) 8 106.855( 64) 7 176.483(103) 0 26 26 H 10 1.085249( 25) 8 113.453( 65) 7 58.655(104) 0 27 27 H 10 1.084180( 26) 8 113.815( 66) 7 294.266(105) 0 28 28 H 11 1.088619( 27) 8 108.962( 67) 7 179.308(106) 0 29 29 H 11 1.087108( 28) 8 111.690( 68) 7 61.287(107) 0 30 30 H 11 1.085826( 29) 8 113.985( 69) 7 299.013(108) 0 31 31 H 13 1.088400( 30) 12 107.789( 70) 7 206.247(109) 0 32 32 H 13 1.082580( 31) 12 113.987( 71) 7 87.385(110) 0 33 33 H 13 1.087746( 32) 12 112.673( 72) 7 323.934(111) 0 34 34 H 14 1.089320( 33) 12 110.370( 73) 7 207.164(112) 0 35 35 H 14 1.088077( 34) 12 108.866( 74) 7 90.387(113) 0 36 36 H 14 1.084668( 35) 12 116.221( 75) 7 330.074(114) 0 37 37 H 15 1.086724( 36) 12 114.281( 76) 7 57.083(115) 0 38 38 H 15 1.088330( 37) 12 111.035( 77) 7 -64.414(116) 0 39 39 H 15 1.088238( 38) 12 109.669( 78) 7 177.629(117) 0 40 40 H 16 1.078375( 39) 3 108.862( 79) 2 -218.613(118) 0 41 41 H 16 1.078054( 40) 3 108.867( 80) 2 22.324(119) 0 42 42 H 16 1.079660( 41) 3 109.042( 81) 2 -98.023(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.366930 3 7 0 1.141192 0.000000 2.069608 4 6 0 2.316967 0.012769 1.415242 5 6 0 2.369699 0.007935 0.054248 6 6 0 1.198319 -0.028478 -0.726184 7 6 0 1.279407 0.083060 -2.253175 8 14 0 2.737478 -1.045274 -2.933147 9 6 0 4.390426 -0.148788 -2.678359 10 6 0 2.617074 -1.428312 -4.768621 11 6 0 2.737506 -2.695195 -2.020641 12 14 0 -0.402699 -0.185494 -3.179864 13 6 0 -0.237359 0.006283 -5.046751 14 6 0 -1.626403 1.179850 -2.678037 15 6 0 -1.070559 -1.898918 -2.767513 16 6 0 1.115303 0.039538 3.564592 17 1 0 -0.944504 0.001487 -0.489585 18 1 0 -0.911873 0.008833 1.924891 19 1 0 3.201936 0.035424 2.014791 20 1 0 3.329521 0.045662 -0.407874 21 1 0 1.592511 1.112480 -2.455195 22 1 0 5.058968 -0.397488 -3.499572 23 1 0 4.908243 -0.436675 -1.766313 24 1 0 4.283694 0.934117 -2.676092 25 1 0 3.506621 -2.000135 -5.031038 26 1 0 2.610387 -0.542267 -5.395234 27 1 0 1.760563 -2.038038 -5.033327 28 1 0 3.540555 -3.316540 -2.413239 29 1 0 1.809336 -3.239699 -2.174976 30 1 0 2.893289 -2.607268 -0.949651 31 1 0 -1.207248 0.308839 -5.437124 32 1 0 0.044142 -0.904655 -5.559518 33 1 0 0.472048 0.781632 -5.327407 34 1 0 -2.651471 0.823160 -2.770907 35 1 0 -1.522862 2.015688 -3.366923 36 1 0 -1.508629 1.585421 -1.678964 37 1 0 -1.210112 -2.080385 -1.705174 38 1 0 -0.409289 -2.676971 -3.144098 39 1 0 -2.035335 -2.041928 -3.250232 40 1 0 1.896163 -0.600242 3.943844 41 1 0 0.159614 -0.323786 3.906431 42 1 0 1.267877 1.056735 3.892763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366930 0.000000 3 N 2.363386 1.340177 0.000000 4 C 2.715034 2.317506 1.345661 0.000000 5 C 2.370333 2.708998 2.360290 1.362024 0.000000 6 C 1.401471 2.412033 2.796520 2.416356 1.408024 7 C 2.592408 3.840435 4.325789 3.812972 2.553152 8 Si 4.146051 5.203561 5.354277 4.494971 3.188893 9 C 5.145055 5.971795 5.755245 4.591612 3.402211 10 C 5.623958 6.821594 7.140006 6.356646 5.038261 11 C 4.340623 5.121880 5.151935 4.394908 3.427442 12 Si 3.210624 4.568359 5.474939 5.343303 4.264162 13 C 5.052333 6.418074 7.248655 6.948523 5.728608 14 C 3.348001 4.516524 5.620654 5.802342 4.980722 15 C 3.522941 4.673928 5.647607 5.711857 4.840847 16 C 3.735208 2.464789 1.495731 2.462604 3.727871 17 H 1.063853 2.082963 3.301454 3.776994 3.358532 18 H 2.129975 1.069070 2.058178 3.268817 3.777303 19 H 3.783257 3.267013 2.061778 1.069179 2.130048 20 H 3.354721 3.773290 3.305871 2.085689 1.065945 21 H 3.130764 4.287463 4.681361 4.088335 2.849798 22 H 6.164265 7.030931 6.820757 5.642896 4.475061 23 H 5.234635 5.839413 5.394038 4.127833 3.155365 24 H 5.136543 5.963944 5.767977 4.632052 3.460628 25 H 6.450447 7.565112 7.746932 6.857228 5.584359 26 H 6.018033 7.268771 7.627349 6.839352 5.482473 27 H 5.708552 6.943808 7.415450 6.789656 5.517288 28 H 5.418366 6.150174 6.070609 5.219074 4.302503 29 H 4.301147 5.129760 5.381315 4.870924 3.978765 30 H 4.008841 4.531612 4.357019 3.576235 2.849780 31 H 5.578095 6.917223 7.871567 7.711203 6.560507 32 H 5.632814 6.985416 7.760508 7.392880 6.144543 33 H 5.405095 6.756325 7.468235 7.032652 5.758637 34 H 3.922476 4.982930 6.204230 6.547210 5.818784 35 H 4.209309 5.365768 6.380913 6.451749 5.557654 36 H 2.758341 3.750599 4.856635 5.165514 4.531437 37 H 2.949575 3.902589 4.909746 5.153501 4.502410 38 H 4.149583 5.261470 6.062416 5.954389 5.016065 39 H 4.344659 5.443366 6.523839 6.703055 5.875870 40 H 4.416970 3.255182 2.107850 2.635657 3.965233 41 H 3.923075 2.565030 2.107665 3.312622 4.453518 42 H 4.228216 3.017290 2.111074 2.885926 4.128946 6 7 8 9 10 6 C 0.000000 7 C 1.533206 0.000000 8 Si 2.876382 1.965063 0.000000 9 C 3.743663 3.148488 1.897588 0.000000 10 C 4.507073 3.225069 1.878878 3.025088 0.000000 11 C 3.340074 3.146240 1.885446 3.106273 3.028348 12 Si 2.934017 1.939163 3.265088 4.819430 3.631498 13 C 4.552986 3.179707 3.797730 5.200935 3.206744 14 C 3.639896 3.134834 4.905071 6.161779 5.401866 15 C 3.579578 3.116908 3.906058 5.735265 4.221912 16 C 4.292118 5.820244 6.784459 7.052399 8.593739 17 H 2.156053 2.839487 4.541332 5.768431 5.747984 18 H 3.388583 4.718416 6.166801 7.023470 7.702075 19 H 3.395808 4.681232 5.085836 4.844802 6.964142 20 H 2.156117 2.758533 2.813833 2.513649 4.657928 21 H 2.108709 1.094783 2.489034 3.077163 3.585707 22 H 4.767858 4.008680 2.475839 1.087746 2.938695 23 H 3.874537 3.698055 2.538526 1.087585 3.904696 24 H 3.774688 3.151015 2.524846 1.088155 3.568945 25 H 5.267586 4.125131 2.429915 3.121489 1.089558 26 H 4.904890 3.469161 2.516156 3.271815 1.085249 27 H 4.786014 3.529846 2.520060 4.003913 1.084180 28 H 4.375338 4.086036 2.464525 3.290475 3.156905 29 H 3.575511 3.365660 2.500354 4.058220 3.265052 30 H 3.094029 3.397301 2.529497 3.357674 4.006341 31 H 5.300329 4.046227 4.864606 6.257329 4.253238 32 H 5.045883 3.665155 3.764527 5.269023 2.742210 33 H 4.728108 3.254341 3.768587 4.820460 3.130053 34 H 4.441516 4.033311 5.705975 7.109260 6.067748 35 H 4.307777 3.581647 5.263853 6.334513 5.564618 36 H 3.292420 3.218688 5.150045 6.229376 5.970762 37 H 3.311991 3.343427 4.261788 6.003681 4.945428 38 H 3.930041 3.356070 3.550926 5.444803 3.654736 39 H 4.569608 4.061676 4.886063 6.723200 4.932235 40 H 4.756370 6.265009 6.942540 7.090750 8.781370 41 H 4.756809 6.273771 7.344777 7.828784 9.083811 42 H 4.745229 6.222599 7.291860 7.374500 9.111278 11 12 13 14 15 11 C 0.000000 12 Si 4.183692 0.000000 13 C 5.030422 1.883981 0.000000 14 C 5.872976 1.900907 2.986220 0.000000 15 C 3.961469 1.884646 3.085277 3.129821 0.000000 16 C 6.426907 6.916838 8.716996 6.912863 6.973604 17 H 4.813879 2.750657 4.611707 2.577372 2.969240 18 H 6.016390 5.133764 7.004196 4.802996 5.067874 19 H 4.894558 6.326661 7.854615 6.829730 6.698233 20 H 3.234779 4.654763 5.851783 5.567872 5.358170 21 H 3.999780 2.488120 3.359800 3.227321 4.032121 22 H 3.585510 5.475122 5.532438 6.917883 6.353055 23 H 3.142881 5.501574 6.118391 6.793084 6.235915 24 H 3.999028 4.844542 5.188528 5.915204 6.058256 25 H 3.183887 4.690687 4.247746 6.480498 5.107285 26 H 4.004889 3.756839 2.920959 5.319703 4.721735 27 H 3.234587 3.398080 2.858517 5.231991 3.628845 28 H 1.088619 5.093173 5.678835 6.854568 4.837100 29 H 1.087108 3.902699 4.792958 5.620479 3.231499 30 H 1.085826 4.658580 5.780816 6.144688 4.417971 31 H 6.021433 2.446812 1.088400 2.923510 3.466943 32 H 4.794152 2.525790 1.082580 3.929226 3.166451 33 H 5.306160 2.512461 1.087746 3.403122 4.014728 34 H 6.479413 2.498321 3.416825 1.089320 3.147857 35 H 6.492737 2.476886 2.917542 1.088077 3.985977 36 H 6.039047 2.571366 3.930877 1.084668 3.676610 37 H 4.007642 2.533226 4.057901 3.427666 1.086724 38 H 3.341377 2.491742 3.293857 4.071075 1.088330 39 H 4.971786 2.473216 3.264256 3.297649 1.088238 40 H 6.377442 7.496932 9.260161 7.708859 7.451866 41 H 6.884714 7.109915 8.968054 6.986128 6.966771 42 H 7.155777 7.372653 9.126012 7.181046 7.652676 16 17 18 19 20 16 C 0.000000 17 H 4.547593 0.000000 18 H 2.607490 2.414707 0.000000 19 H 2.599219 4.844174 4.114877 0.000000 20 H 4.547888 4.275034 4.840719 2.426044 0.000000 21 H 6.133251 3.396229 5.164797 4.871456 2.889088 22 H 8.102216 6.727621 8.077180 5.834740 3.570150 23 H 6.559857 6.006386 6.906317 4.175059 2.137843 24 H 7.055856 5.743228 7.001364 4.897166 2.616221 25 H 9.152241 6.666618 8.481980 7.340303 5.058685 26 H 9.102321 6.082624 8.142128 7.456013 5.073123 27 H 8.868872 5.667684 7.729708 7.486840 5.310202 28 H 7.271834 5.901314 7.049936 5.563972 3.920514 29 H 6.646631 4.574873 5.896341 5.497264 4.028300 30 H 5.526772 4.663252 5.439323 3.983341 2.742600 31 H 9.300411 4.964035 7.374043 8.662950 6.778265 32 H 9.235165 5.244306 7.600316 8.259878 6.183547 33 H 8.946068 5.100958 7.423495 7.868736 5.736603 34 H 7.412233 2.965352 5.073445 7.601698 6.477707 35 H 7.675349 3.559576 5.692457 7.430210 6.015197 36 H 6.063799 2.059541 3.978633 6.183506 5.233949 37 H 6.137757 2.425366 4.198947 6.146622 5.177966 38 H 7.396643 3.808810 5.758540 6.856542 5.373858 39 H 7.791074 3.603697 5.678880 7.711347 6.420179 40 H 1.078375 5.299694 3.511724 2.414614 4.627003 41 H 1.078054 4.544209 2.277108 3.600424 5.366379 42 H 1.079660 5.021270 3.118001 2.882784 4.875257 21 22 23 24 25 21 H 0.000000 22 H 3.922633 0.000000 23 H 3.724046 1.740241 0.000000 24 H 2.706118 1.747096 1.759781 0.000000 25 H 4.470699 2.706224 3.881672 3.841803 0.000000 26 H 3.523930 3.100007 4.296552 3.517584 1.749644 27 H 4.074404 3.990399 4.810991 4.555925 1.746471 28 H 4.838683 3.465049 3.253108 4.323128 2.930348 29 H 4.366577 4.515842 4.198473 4.877941 3.546038 30 H 4.218437 4.009413 3.072207 4.177946 4.171631 31 H 4.168499 6.596853 7.171462 6.177759 5.264677 32 H 4.012866 5.445096 6.186024 5.446928 3.669895 33 H 3.100726 5.076529 5.817688 4.645575 4.127311 34 H 4.265532 7.840396 7.729533 6.936701 7.141518 35 H 3.369359 7.011526 7.066481 5.946691 6.647692 36 H 3.231606 7.097878 6.728503 5.913499 7.017503 37 H 4.314118 6.734491 6.335597 6.341278 5.771947 38 H 4.340705 5.935001 5.932399 5.939955 4.399204 39 H 4.872744 7.286665 7.279569 7.008324 5.821193 40 H 6.631238 8.090049 6.457962 7.202646 9.225062 41 H 6.677300 8.880202 7.398801 7.868924 9.689734 42 H 6.356499 8.434084 6.892582 7.229111 9.694878 26 27 28 29 30 26 H 0.000000 27 H 1.757984 0.000000 28 H 4.177810 3.415816 0.000000 29 H 4.276434 3.101055 1.749226 0.000000 30 H 4.909936 4.275921 1.750460 1.753951 0.000000 31 H 3.911582 3.805100 6.695437 5.686256 6.742069 32 H 2.596907 2.123095 5.285940 4.474759 5.680440 33 H 2.515910 3.114047 5.890936 5.281786 6.042500 34 H 6.036442 5.724600 7.456959 6.063065 6.769725 35 H 5.266965 5.476356 7.414874 6.335880 6.835007 36 H 5.941718 5.921894 7.075496 5.876794 6.122697 37 H 5.529788 4.461312 4.959664 3.268300 4.205510 38 H 4.329320 2.947147 4.067489 2.485590 3.965788 39 H 5.332237 4.193839 5.780634 4.168011 5.468419 40 H 9.366528 9.092593 7.105970 6.664400 5.382258 41 H 9.621590 9.242346 7.766953 6.943171 6.022358 42 H 9.519771 9.460204 8.003516 7.454527 6.286164 31 32 33 34 35 31 H 0.000000 32 H 1.747434 0.000000 33 H 1.748028 1.755147 0.000000 34 H 3.075552 4.245943 4.036557 0.000000 35 H 2.701606 3.973837 3.057132 1.746745 0.000000 36 H 3.980484 4.865211 4.228510 1.754842 1.741992 37 H 4.431235 4.220363 4.913387 3.412313 4.431370 38 H 3.848346 3.030010 4.183960 4.173436 4.828120 39 H 3.315770 3.309142 4.309770 2.969530 4.091515 40 H 9.922708 9.686926 9.481233 8.233768 8.484111 41 H 9.464171 9.484458 9.305017 7.335157 7.823397 42 H 9.681548 9.730889 9.258541 7.734362 7.836508 36 37 38 39 40 36 H 0.000000 37 H 3.678034 0.000000 38 H 4.639305 1.751495 0.000000 39 H 3.987978 1.752048 1.748876 0.000000 40 H 6.927171 6.614467 7.737366 8.324053 0.000000 41 H 6.133901 6.037541 7.454602 7.680340 1.758815 42 H 6.247611 6.878870 8.140692 8.457854 1.772830 41 42 41 H 0.000000 42 H 1.770388 0.000000 Interatomic angles: C1-C2-N3=121.6223 C2-N3-C4=119.2786 N3-C4-C5=121.3125 C2-C1-C6=121.2088 C1-C6-C7=124.042 C6-C7-Si8=110.0048 C7-Si8-C9=109.1842 C7-Si8-C10=114.0508 C9-Si8-C10=106.4574 C7-Si8-C11=109.5732 C9-Si8-C11=110.3909 C10-Si8-C11=107.1213 C6-C7-Si12=114.8341 Si8-C7-Si12=113.5004 C7-Si12-C13=112.5395 C7-Si12-C14=109.4378 C13-Si12-C14=104.1806 C7-Si12-C15=109.1926 C13-Si12-C15=109.9046 C14-Si12-C15=111.5381 C2-N3-C16=120.6183 C4-N3-C16=120.0601 C2-C1-H17=117.4 C6-C1-H17=121.3787 C1-C2-H18=121.4606 N3-C2-H18=116.9149 N3-C4-H19=116.7905 C5-C4-H19=121.8949 C4-C5-H20=117.9007 C6-C7-H21=105.5044 Si8-C7-H21=105.2989 Si12-C7-H21=106.8653 Si8-C9-H22=109.0255 Si8-C9-H23=113.7207 H22-C9-H23=106.2582 Si8-C9-H24=112.6434 H22-C9-H24=106.8216 H23-C9-H24=107.9616 Si8-C10-H25=106.8553 Si8-C10-H26=113.4534 H25-C10-H26=107.1249 Si8-C10-H27=113.8153 H25-C10-H27=106.9197 H26-C10-H27=108.2592 Si8-C11-H28=108.9618 Si8-C11-H29=111.69 H28-C11-H29=107.0225 Si8-C11-H30=113.9852 H28-C11-H30=107.2233 H29-C11-H30=107.6428 Si12-C13-H31=107.7885 Si12-C13-H32=113.9865 H31-C13-H32=107.2019 Si12-C13-H33=112.6729 H31-C13-H33=106.8866 H32-C13-H33=107.9383 Si12-C14-H34=110.37 Si12-C14-H35=108.8658 H34-C14-H35=106.6847 Si12-C14-H36=116.2206 H34-C14-H36=107.6462 H35-C14-H36=106.5945 Si12-C15-H37=114.2807 Si12-C15-H38=111.0347 H37-C15-H38=107.2717 Si12-C15-H39=109.6692 H37-C15-H39=107.3275 H38-C15-H39=106.9317 N3-C16-H40=108.8624 N3-C16-H41=108.8666 H40-C16-H41=109.2964 N3-C16-H42=109.0422 H40-C16-H42=110.4709 H41-C16-H42=110.2682 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.592462 -1.218275 0.050397 2 6 0 -2.948965 -1.207366 0.218553 3 7 0 -3.671375 -0.094296 0.030739 4 6 0 -3.049402 1.038425 -0.344621 5 6 0 -1.699362 1.079904 -0.520065 6 6 0 -0.894711 -0.054300 -0.299500 7 6 0 0.605321 -0.014697 -0.614230 8 14 0 1.384913 1.667002 0.038147 9 6 0 0.986982 3.056900 -1.190949 10 6 0 3.255497 1.627897 0.210102 11 6 0 0.679501 2.072265 1.739048 12 14 0 1.594502 -1.589707 -0.065397 13 6 0 3.420251 -1.490408 -0.519447 14 6 0 0.957793 -3.102553 -1.024222 15 6 0 1.407818 -1.821267 1.795629 16 6 0 -5.159183 -0.117026 0.182800 17 1 0 -1.086025 -2.139128 0.215724 18 1 0 -3.483692 -2.089965 0.497831 19 1 0 -3.666585 1.896558 -0.505359 20 1 0 -1.266445 1.998569 -0.843908 21 1 0 0.674048 0.039249 -1.705522 22 1 0 1.817399 3.759114 -1.213174 23 1 0 0.105428 3.636128 -0.925998 24 1 0 0.855723 2.692148 -2.207712 25 1 0 3.565714 2.626979 0.514630 26 1 0 3.770001 1.402696 -0.718518 27 1 0 3.610975 0.941651 0.970463 28 1 0 1.126816 2.998311 2.096032 29 1 0 0.919114 1.301628 2.467407 30 1 0 -0.397411 2.210782 1.748697 31 1 0 3.792272 -2.507721 -0.625703 32 1 0 4.033414 -1.001604 0.226933 33 1 0 3.589120 -0.991219 -1.471017 34 1 0 1.115760 -4.012033 -0.445853 35 1 0 1.537762 -3.209170 -1.938651 36 1 0 -0.085444 -3.078109 -1.320134 37 1 0 0.378662 -1.904448 2.134582 38 1 0 1.861368 -0.994883 2.339545 39 1 0 1.925414 -2.726886 2.105806 40 1 0 -5.475107 0.798093 0.657817 41 1 0 -5.433331 -0.954108 0.804359 42 1 0 -5.611591 -0.211687 -0.792922 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5646325 0.3079932 0.2304171 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1424.3393972952 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65632698 A.U. after 11 cycles Convg = 0.9403D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000860661 -0.009874238 -0.000788855 2 6 -0.000052883 -0.000128133 -0.000161548 3 7 -0.000410449 0.000387524 0.000003340 4 6 -0.000170285 -0.000102893 0.000180176 5 6 0.000432956 -0.000669230 -0.000351628 6 6 0.002081381 0.018591832 0.001469880 7 6 0.000157465 -0.014812065 -0.000740252 8 14 -0.000006330 0.000351619 -0.000211727 9 6 0.000064710 0.000055527 -0.000099749 10 6 0.000679460 -0.000534789 -0.000026698 11 6 -0.000261463 0.000427600 0.000242588 12 14 -0.001307331 0.005998640 0.000347849 13 6 -0.000503868 0.000026959 0.000119362 14 6 0.000023792 -0.000124931 -0.000130998 15 6 0.000102360 -0.000275220 -0.000795070 16 6 0.000464297 -0.000284925 0.000028653 17 1 0.000370797 -0.000285237 0.000387169 18 1 0.000054925 -0.000005002 -0.000071275 19 1 0.000031807 0.000029978 0.000058696 20 1 -0.000318127 -0.000055801 0.000322165 21 1 0.000267242 0.000101020 -0.000188736 22 1 0.000005076 -0.000010305 0.000030151 23 1 -0.000156016 -0.000271424 0.000197739 24 1 0.000011545 0.000022901 -0.000171758 25 1 0.000052714 0.000123901 0.000046261 26 1 -0.000160390 -0.000100292 -0.000024226 27 1 0.000947048 -0.000188819 0.000394788 28 1 -0.000005908 0.000065009 0.000083325 29 1 -0.000059971 -0.000016329 0.000063277 30 1 0.000146232 0.000023292 0.000184725 31 1 -0.000246539 0.000038121 0.000058846 32 1 -0.000601474 0.000843845 0.000072093 33 1 -0.000305249 0.000043793 0.000083071 34 1 0.000125008 -0.000003636 -0.000149097 35 1 0.000187594 0.000075254 -0.000089730 36 1 -0.000347901 0.000243064 -0.000489170 37 1 -0.000001181 0.000096166 -0.000028784 38 1 -0.000421418 0.000079570 0.000110354 39 1 -0.000036383 -0.000024311 -0.000005990 40 1 0.000131059 -0.000049251 0.000076601 41 1 0.000032100 0.000256040 -0.000095024 42 1 -0.000135741 -0.000064824 0.000059206 ------------------------------------------------------------------- Cartesian Forces: Max 0.018591832 RMS 0.002385036 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000049( 1) 3 N 2 0.000197( 2) 1 0.000508( 42) 4 C 3 -0.000130( 3) 2 0.001098( 43) 1 -0.003454( 82) 0 5 C 4 0.000036( 4) 3 0.000573( 44) 2 -0.001584( 83) 0 6 C 1 -0.000035( 5) 2 0.000077( 45) 3 -0.002701( 84) 0 7 C 6 0.000462( 6) 1 0.001243( 46) 2 -0.001184( 85) 0 8 Si 7 0.000717( 7) 6 -0.011455( 47) 1 -0.005354( 86) 0 9 C 8 -0.000167( 8) 7 0.000621( 48) 6 0.000567( 87) 0 10 C 8 -0.000336( 9) 7 0.006519( 49) 6 -0.000803( 88) 0 11 C 8 -0.000159( 10) 7 -0.002103( 50) 6 -0.001850( 89) 0 12 Si 7 0.002348( 11) 6 -0.000817( 51) 1 0.026047( 90) 0 13 C 12 -0.000379( 12) 7 0.005659( 52) 6 -0.005144( 91) 0 14 C 12 -0.000083( 13) 7 0.002576( 53) 6 0.003313( 92) 0 15 C 12 0.000082( 14) 7 0.002609( 54) 6 -0.000974( 93) 0 16 C 3 0.000057( 15) 2 0.001131( 55) 1 0.000271( 94) 0 17 H 1 -0.000508( 16) 2 -0.000348( 56) 3 -0.000508( 95) 0 18 H 2 -0.000084( 17) 1 -0.000065( 57) 6 0.000008( 96) 0 19 H 4 0.000060( 18) 3 -0.000062( 58) 2 -0.000052( 97) 0 20 H 5 -0.000428( 19) 4 -0.000305( 59) 3 0.000079( 98) 0 21 H 7 0.000206( 20) 6 0.000331( 60) 1 0.000442( 99) 0 22 H 9 -0.000017( 21) 8 0.000020( 61) 7 -0.000049( 100) 0 23 H 9 0.000163( 22) 8 -0.000681( 62) 7 0.000048( 101) 0 24 H 9 0.000021( 23) 8 -0.000023( 63) 7 -0.000326( 102) 0 25 H 10 -0.000033( 24) 8 -0.000138( 64) 7 -0.000239( 103) 0 26 H 10 -0.000067( 25) 8 0.000181( 65) 7 -0.000292( 104) 0 27 H 10 -0.000738( 26) 8 -0.000246( 66) 7 -0.001363( 105) 0 28 H 11 -0.000072( 27) 8 0.000015( 67) 7 0.000151( 106) 0 29 H 11 0.000050( 28) 8 0.000058( 68) 7 -0.000128( 107) 0 30 H 11 0.000205( 29) 8 -0.000032( 69) 7 -0.000220( 108) 0 31 H 13 0.000209( 30) 12 -0.000302( 70) 7 -0.000036( 109) 0 32 H 13 -0.000901( 31) 12 0.000734( 71) 7 0.000697( 110) 0 33 H 13 -0.000189( 32) 12 -0.000071( 72) 7 -0.000484( 111) 0 34 H 14 -0.000104( 33) 12 -0.000190( 73) 7 -0.000263( 112) 0 35 H 14 0.000132( 34) 12 -0.000290( 74) 7 -0.000209( 113) 0 36 H 14 -0.000397( 35) 12 0.001017( 75) 7 0.000228( 114) 0 37 H 15 -0.000044( 36) 12 -0.000169( 76) 7 0.000068( 115) 0 38 H 15 -0.000351( 37) 12 0.000501( 77) 7 -0.000224( 116) 0 39 H 15 0.000038( 38) 12 0.000046( 78) 7 -0.000005( 117) 0 40 H 16 0.000151( 39) 3 0.000052( 79) 2 0.000086( 118) 0 41 H 16 -0.000145( 40) 3 -0.000090( 80) 2 -0.000442( 119) 0 42 H 16 -0.000062( 41) 3 0.000173( 81) 2 0.000237( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.026047384 RMS 0.002913023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 39 out of a maximum of 130 on scan point 19 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 37 38 39 Trust test= 1.73D-01 RLast= 1.80D-01 DXMaxT set to 1.41D-01 Eigenvalues --- -0.00237 0.00258 0.00316 0.00538 0.00672 Eigenvalues --- 0.01009 0.01644 0.03071 0.03666 0.04191 Eigenvalues --- 0.05089 0.07235 0.07749 0.07838 0.07898 Eigenvalues --- 0.08103 0.08255 0.08286 0.08339 0.08560 Eigenvalues --- 0.09003 0.09101 0.09430 0.09596 0.09952 Eigenvalues --- 0.10564 0.11667 0.13065 0.13820 0.15893 Eigenvalues --- 0.17158 0.17775 0.18007 0.18326 0.18751 Eigenvalues --- 0.18853 0.19564 0.19816 0.19984 0.20172 Eigenvalues --- 0.20658 0.21243 0.21816 0.22099 0.22834 Eigenvalues --- 0.23267 0.24471 0.26717 0.28430 0.29464 Eigenvalues --- 0.29999 0.30202 0.30305 0.30721 0.31220 Eigenvalues --- 0.31665 0.31745 0.31931 0.32390 0.32608 Eigenvalues --- 0.33123 0.33275 0.33374 0.33718 0.33922 Eigenvalues --- 0.34118 0.34230 0.34665 0.35113 0.35159 Eigenvalues --- 0.35594 0.36352 0.36407 0.37374 0.37619 Eigenvalues --- 0.38120 0.38360 0.38411 0.38422 0.38460 Eigenvalues --- 0.38490 0.38515 0.38542 0.38605 0.38628 Eigenvalues --- 0.38685 0.38835 0.39111 0.39289 0.39296 Eigenvalues --- 0.39520 0.39909 0.40190 0.40616 0.40804 Eigenvalues --- 0.41158 0.41235 0.41280 0.41316 0.41610 Eigenvalues --- 0.43101 0.43998 0.45980 0.47270 0.49120 Eigenvalues --- 0.51280 0.51785 0.53934 0.56093 0.57020 Eigenvalues --- 0.61609 0.68774 0.73404 0.78530 0.83784 Eigenvalues --- 1.10392 2.15347 3.50282 24.157591000.00000 RFO step: Lambda=-2.60843160D-03. Quartic linear search produced a step of -0.43686. Maximum step size ( 0.141) exceeded in Quadratic search. -- Step size scaled by 0.045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.58312 0.00005 0.00002 0.00036 0.00038 2.58350 r2 2.53257 0.00020 0.00020 -0.00029 -0.00009 2.53248 r3 2.54293 -0.00013 -0.00037 0.00035 -0.00002 2.54292 r4 2.57385 0.00004 0.00026 -0.00029 -0.00003 2.57382 r5 2.64840 -0.00004 0.00000 -0.00054 -0.00054 2.64786 r6 2.89734 0.00046 0.00159 0.00036 0.00195 2.89929 r7 3.71343 0.00072 -0.00011 0.00209 0.00198 3.71541 r8 3.58592 -0.00017 0.00026 -0.00123 -0.00096 3.58496 r9 3.55056 -0.00034 -0.00039 -0.00067 -0.00107 3.54950 r10 3.56298 -0.00016 0.00037 0.00074 0.00112 3.56409 r11 3.66449 0.00235 -0.00081 -0.00006 -0.00087 3.66362 r12 3.56021 -0.00038 0.00003 0.00015 0.00018 3.56039 r13 3.59219 -0.00008 0.00023 0.00108 0.00132 3.59351 r14 3.56146 0.00008 -0.00037 -0.00041 -0.00078 3.56069 r15 2.82652 0.00006 0.00011 0.00002 0.00014 2.82666 r16 2.01039 -0.00051 -0.00044 -0.00026 -0.00070 2.00969 r17 2.02025 -0.00008 0.00005 -0.00010 -0.00004 2.02021 r18 2.02046 0.00006 -0.00006 0.00008 0.00002 2.02048 r19 2.01434 -0.00043 0.00002 0.00001 0.00002 2.01437 r20 2.06884 0.00021 -0.00023 -0.00008 -0.00031 2.06853 r21 2.05554 -0.00002 -0.00003 0.00015 0.00012 2.05567 r22 2.05524 0.00016 0.00003 -0.00017 -0.00015 2.05509 r23 2.05631 0.00002 0.00005 -0.00002 0.00002 2.05634 r24 2.05897 -0.00003 -0.00008 0.00009 0.00001 2.05898 r25 2.05082 -0.00007 -0.00034 -0.00023 -0.00057 2.05025 r26 2.04880 -0.00074 0.00013 -0.00007 0.00006 2.04887 r27 2.05719 -0.00007 0.00007 0.00000 0.00007 2.05726 r28 2.05434 0.00005 0.00007 0.00006 0.00013 2.05447 r29 2.05191 0.00021 -0.00007 0.00001 -0.00007 2.05185 r30 2.05678 0.00021 0.00019 0.00009 0.00028 2.05706 r31 2.04578 -0.00090 -0.00030 -0.00093 -0.00123 2.04455 r32 2.05554 -0.00019 -0.00028 0.00059 0.00031 2.05585 r33 2.05852 -0.00010 -0.00007 -0.00012 -0.00018 2.05833 r34 2.05617 0.00013 0.00035 0.00001 0.00036 2.05653 r35 2.04973 -0.00040 -0.00043 -0.00010 -0.00053 2.04919 r36 2.05361 -0.00004 -0.00012 0.00014 0.00002 2.05364 r37 2.05665 -0.00035 0.00023 0.00008 0.00030 2.05695 r38 2.05647 0.00004 0.00003 -0.00017 -0.00014 2.05633 r39 2.03783 0.00015 -0.00009 0.00015 0.00006 2.03789 r40 2.03723 -0.00014 -0.00004 -0.00022 -0.00027 2.03696 r41 2.04026 -0.00006 0.00011 0.00005 0.00016 2.04042 a1 2.12271 0.00051 0.00026 0.00009 0.00035 2.12306 a2 2.08180 0.00110 0.00000 0.00009 0.00009 2.08189 a3 2.11730 0.00057 -0.00021 -0.00013 -0.00033 2.11697 a4 2.11549 0.00008 -0.00030 -0.00027 -0.00057 2.11492 a5 2.16494 0.00124 0.00301 0.00192 0.00492 2.16987 a6 1.91995 -0.01146 -0.00628 -0.00722 -0.01350 1.90644 a7 1.90562 0.00062 -0.00137 0.00227 0.00090 1.90653 a8 1.99056 0.00652 0.00636 0.00658 0.01294 2.00350 a9 1.91241 -0.00210 -0.00422 -0.00408 -0.00830 1.90412 a10 2.00423 -0.00082 0.00069 0.00212 0.00281 2.00704 a11 1.96418 0.00566 0.00365 -0.00137 0.00228 1.96647 a12 1.91005 0.00258 -0.00155 0.00149 -0.00006 1.90999 a13 1.90577 0.00261 0.00169 -0.00047 0.00122 1.90699 a14 2.10519 0.00113 -0.00107 0.00152 0.00045 2.10564 a15 2.04902 -0.00035 -0.00067 -0.00028 -0.00095 2.04807 a16 2.11989 -0.00006 -0.00002 -0.00021 -0.00023 2.11966 a17 2.03838 -0.00006 0.00026 -0.00021 0.00004 2.03842 a18 2.05776 -0.00030 -0.00022 0.00016 -0.00006 2.05769 a19 1.84140 0.00033 0.00089 -0.00062 0.00027 1.84167 a20 1.90285 0.00002 0.00003 -0.00167 -0.00164 1.90122 a21 1.98480 -0.00068 -0.00019 0.00132 0.00113 1.98593 a22 1.96600 -0.00002 0.00040 0.00039 0.00079 1.96679 a23 1.86498 -0.00014 -0.00052 -0.00193 -0.00245 1.86253 a24 1.98014 0.00018 0.00371 0.00245 0.00616 1.98629 a25 1.98645 -0.00025 -0.00310 -0.00111 -0.00421 1.98224 a26 1.90174 0.00001 0.00031 -0.00048 -0.00017 1.90158 a27 1.94936 0.00006 -0.00123 -0.00043 -0.00166 1.94770 a28 1.98942 -0.00003 0.00151 0.00138 0.00288 1.99230 a29 1.88126 -0.00030 -0.00114 -0.00079 -0.00192 1.87934 a30 1.98944 0.00073 0.00157 0.00421 0.00578 1.99522 a31 1.96651 -0.00007 0.00032 -0.00296 -0.00264 1.96388 a32 1.92632 -0.00019 0.00036 0.00003 0.00039 1.92671 a33 1.90007 -0.00029 -0.00440 0.00002 -0.00438 1.89568 a34 2.02843 0.00102 0.00432 0.00052 0.00484 2.03327 a35 1.99457 -0.00017 0.00065 -0.00306 -0.00241 1.99216 a36 1.93792 0.00050 -0.00030 0.00094 0.00065 1.93857 a37 1.91409 0.00005 -0.00033 0.00193 0.00160 1.91569 a38 1.90001 0.00005 -0.00012 0.00018 0.00005 1.90006 a39 1.90008 -0.00009 -0.00016 -0.00027 -0.00043 1.89965 a40 1.90315 0.00017 0.00022 0.00011 0.00033 1.90347 d1 0.01088 -0.00345 -0.00034 0.00076 0.00043 0.01131 d2 -0.01525 -0.00158 -0.00029 -0.00111 -0.00140 -0.01665 d3 0.02376 -0.00270 0.00125 0.00168 0.00293 0.02669 d4 3.23100 -0.00118 0.00252 0.00223 0.00475 3.23575 d6 4.90020 0.00057 -0.01524 -0.01852 -0.03376 4.86645 d7 2.82447 -0.00080 -0.02022 -0.02557 -0.04579 2.77868 d8 0.72911 -0.00185 -0.01864 -0.01992 -0.03856 0.69055 d10 3.11763 -0.00514 -0.00215 -0.01408 -0.01623 3.10140 d11 1.10485 0.00331 0.00487 -0.00791 -0.00304 1.10182 d12 5.25266 -0.00097 0.00047 -0.00834 -0.00786 5.24480 d13 3.11087 0.00027 -0.00452 0.00070 -0.00382 3.10705 d14 3.14317 -0.00051 -0.00271 -0.00030 -0.00301 3.14016 d15 3.15567 0.00001 0.00149 0.00141 0.00291 3.15857 d16 3.11732 -0.00005 -0.00073 -0.00169 -0.00242 3.11490 d17 3.11292 0.00008 -0.00137 -0.00185 -0.00322 3.10970 d18 8.07033 0.00044 0.00083 0.00295 0.00378 8.07411 d19 3.73256 -0.00005 0.00362 -0.01301 -0.00939 3.72317 d20 1.66682 0.00005 0.00442 -0.01208 -0.00766 1.65915 d21 5.79892 -0.00033 0.00442 -0.01322 -0.00880 5.79012 d22 3.08022 -0.00024 -0.01635 0.01680 0.00045 3.08067 d23 1.02373 -0.00029 -0.01883 0.01599 -0.00285 1.02088 d24 5.13592 -0.00136 -0.01923 0.01423 -0.00501 5.13091 d25 3.12952 0.00015 0.01532 -0.02519 -0.00987 3.11965 d26 1.06967 -0.00013 0.01594 -0.02455 -0.00861 1.06106 d27 5.21877 -0.00022 0.01619 -0.02523 -0.00904 5.20973 d28 3.59969 -0.00004 0.02235 -0.00643 0.01592 3.61561 d29 1.52515 0.00070 0.02217 -0.00804 0.01413 1.53928 d30 5.65372 -0.00048 0.02129 -0.00878 0.01251 5.66623 d31 3.61569 -0.00026 0.01032 -0.00691 0.00340 3.61909 d32 1.57754 -0.00021 0.01325 -0.00676 0.00649 1.58404 d33 5.76087 0.00023 0.01553 -0.00673 0.00880 5.76967 d34 0.99629 0.00007 -0.01211 0.01378 0.00168 0.99796 d35 -1.12423 -0.00022 -0.01227 0.01455 0.00228 -1.12195 d36 3.10021 -0.00001 -0.01121 0.01315 0.00194 3.10215 d37 -3.81551 0.00009 0.01495 -0.06942 -0.05447 -3.86998 d38 0.38962 -0.00044 0.01595 -0.06912 -0.05316 0.33646 d39 -1.71082 0.00024 0.01528 -0.06794 -0.05266 -1.76347 d5 10.04436 -0.00535 0.00155 -0.00139 0.00016 10.04452 d9 6.02139 0.02605 0.00000 0.00000 0.00000 6.02139 Item Value Threshold Converged? Maximum Force 0.011455 0.002500 NO RMS Force 0.001690 0.001667 NO Maximum Displacement 0.054472 0.010000 NO RMS Displacement 0.011415 0.006667 NO Predicted change in Energy=-3.674534D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.367129( 1) 3 3 N 2 1.340129( 2) 1 121.642( 42) 4 4 C 3 1.345653( 3) 2 119.284( 43) 1 0.648( 82) 0 5 5 C 4 1.362006( 4) 3 121.293( 44) 2 -0.954( 83) 0 6 6 C 1 1.401186( 5) 2 121.176( 45) 3 1.529( 84) 0 7 7 C 6 1.534237( 6) 1 124.324( 46) 2 185.395( 85) 0 8 8 Si 7 1.966110( 7) 6 109.231( 47) 1 575.508( 86) 0 9 9 C 8 1.897078( 8) 7 109.236( 48) 6 278.827( 87) 0 10 10 C 8 1.878312( 9) 7 114.792( 49) 6 159.206( 88) 0 11 11 C 8 1.886037( 10) 7 109.098( 50) 6 39.565( 89) 0 12 12 Si 7 1.938704( 11) 6 114.995( 51) 1 345.000( 90) 0 13 13 C 12 1.884076( 12) 7 112.670( 52) 6 177.697( 91) 0 14 14 C 12 1.901605( 13) 7 109.434( 53) 6 63.129( 92) 0 15 15 C 12 1.884235( 14) 7 109.263( 54) 6 300.505( 93) 0 16 16 C 3 1.495804( 15) 2 120.644( 55) 1 178.021( 94) 0 17 17 H 1 1.063481( 16) 2 117.346( 56) 3 179.918( 95) 0 18 18 H 2 1.069047( 17) 1 121.447( 57) 6 180.973( 96) 0 19 19 H 4 1.069191( 18) 3 116.793( 58) 2 178.471( 97) 0 20 20 H 5 1.065956( 19) 4 117.897( 59) 3 178.173( 98) 0 21 21 H 7 1.094621( 20) 6 105.520( 60) 1 462.613( 99) 0 22 22 H 9 1.087811( 21) 8 108.932( 61) 7 213.322(100) 0 23 23 H 9 1.087507( 22) 8 113.786( 62) 7 95.062(101) 0 24 24 H 9 1.088167( 23) 8 112.689( 63) 7 331.749(102) 0 25 25 H 10 1.089566( 24) 8 106.715( 64) 7 176.509(103) 0 26 26 H 10 1.084946( 25) 8 113.806( 65) 7 58.492(104) 0 27 27 H 10 1.084214( 26) 8 113.574( 66) 7 293.980(105) 0 28 28 H 11 1.088657( 27) 8 108.952( 67) 7 178.743(106) 0 29 29 H 11 1.087176( 28) 8 111.595( 68) 7 60.794(107) 0 30 30 H 11 1.085791( 29) 8 114.150( 69) 7 298.495(108) 0 31 31 H 13 1.088550( 30) 12 107.678( 70) 7 207.159(109) 0 32 32 H 13 1.081930( 31) 12 114.318( 71) 7 88.195(110) 0 33 33 H 13 1.087912( 32) 12 112.522( 72) 7 324.651(111) 0 34 34 H 14 1.089223( 33) 12 110.393( 73) 7 207.359(112) 0 35 35 H 14 1.088267( 34) 12 108.615( 74) 7 90.759(113) 0 36 36 H 14 1.084387( 35) 12 116.498( 75) 7 330.578(114) 0 37 37 H 15 1.086737( 36) 12 114.143( 76) 7 57.179(115) 0 38 38 H 15 1.088491( 37) 12 111.072( 77) 7 -64.283(116) 0 39 39 H 15 1.088163( 38) 12 109.761( 78) 7 177.740(117) 0 40 40 H 16 1.078407( 39) 3 108.866( 79) 2 -221.734(118) 0 41 41 H 16 1.077913( 40) 3 108.842( 80) 2 19.278(119) 0 42 42 H 16 1.079746( 41) 3 109.061( 81) 2 -101.040(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.367129 3 7 0 1.140903 0.000000 2.070184 4 6 0 2.316956 0.013270 1.416345 5 6 0 2.369854 0.007303 0.055380 6 6 0 1.198399 -0.031994 -0.725355 7 6 0 1.288705 0.084759 -2.252475 8 14 0 2.749971 -1.057937 -2.904038 9 6 0 4.400325 -0.148874 -2.683044 10 6 0 2.634365 -1.525806 -4.719469 11 6 0 2.753321 -2.671855 -1.928132 12 14 0 -0.386786 -0.169802 -3.194017 13 6 0 -0.214585 0.055546 -5.056625 14 6 0 -1.608695 1.198144 -2.692257 15 6 0 -1.062940 -1.885403 -2.806880 16 6 0 1.115244 0.044447 3.565108 17 1 0 -0.944637 -0.001356 -0.488520 18 1 0 -0.911982 0.008856 1.924867 19 1 0 3.201648 0.038218 2.016233 20 1 0 3.329601 0.048530 -0.406625 21 1 0 1.612618 1.111710 -2.449067 22 1 0 5.068634 -0.428349 -3.494580 23 1 0 4.919999 -0.401004 -1.761610 24 1 0 4.291921 0.933196 -2.721519 25 1 0 3.530959 -2.099148 -4.953032 26 1 0 2.614662 -0.673800 -5.390890 27 1 0 1.786301 -2.160575 -4.950505 28 1 0 3.548980 -3.311758 -2.305792 29 1 0 1.820780 -3.216666 -2.052632 30 1 0 2.921048 -2.546415 -0.862733 31 1 0 -1.180286 0.378792 -5.441171 32 1 0 0.057082 -0.845046 -5.591137 33 1 0 0.504105 0.829289 -5.318079 34 1 0 -2.634581 0.846046 -2.792210 35 1 0 -1.497168 2.033299 -3.381025 36 1 0 -1.495642 1.605385 -1.693623 37 1 0 -1.211951 -2.075765 -1.747373 38 1 0 -0.400357 -2.661728 -3.185186 39 1 0 -2.023508 -2.022064 -3.299559 40 1 0 1.858244 -0.637490 3.947043 41 1 0 0.140520 -0.264854 3.905904 42 1 0 1.322704 1.052548 3.891521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367129 0.000000 3 N 2.363752 1.340129 0.000000 4 C 2.715601 2.317516 1.345653 0.000000 5 C 2.370512 2.708680 2.360045 1.362006 0.000000 6 C 1.401186 2.411570 2.796313 2.416629 1.408331 7 C 2.596457 3.843108 4.326016 3.810859 2.549721 8 Si 4.137029 5.188877 5.333968 4.472214 3.168182 9 C 5.155943 5.982385 5.765343 4.601272 3.412649 10 C 5.616169 6.805486 7.117437 6.333855 5.021910 11 C 4.293865 5.057503 5.072005 4.311129 3.355482 12 Si 3.221828 4.580664 5.484020 5.347819 4.264857 13 C 5.061480 6.427577 7.254780 6.950526 5.728371 14 C 3.357334 4.527920 5.628204 5.804762 4.979604 15 C 3.544455 4.701801 5.674278 5.732737 4.853755 16 C 3.735738 2.465128 1.495804 2.462167 3.727414 17 H 1.063481 2.082252 3.300977 3.777130 3.358832 18 H 2.130001 1.069047 2.058041 3.268738 3.776960 19 H 3.783809 3.267009 2.061805 1.069191 2.130208 20 H 3.354689 3.772904 3.305653 2.085644 1.065956 21 H 3.135979 4.289498 4.677825 4.079715 2.839960 22 H 6.171436 7.036388 6.824746 5.646587 4.480561 23 H 5.241227 5.844330 5.396760 4.128783 3.157753 24 H 5.167021 6.000707 5.810352 4.676395 3.501826 25 H 6.434798 7.537807 7.710017 6.819463 5.556032 26 H 6.029275 7.277451 7.635025 6.848295 5.494151 27 H 5.689152 6.911690 7.373920 6.748627 5.486265 28 H 5.373981 6.087146 5.992974 5.140817 4.240476 29 H 4.227940 5.035568 5.273214 4.765761 3.890909 30 H 3.970020 4.470910 4.272605 3.480102 2.769156 31 H 5.580583 6.920225 7.870951 7.706480 6.553897 32 H 5.654924 7.009624 7.783612 7.412727 6.161052 33 H 5.405905 6.755283 7.461881 7.021736 5.747237 34 H 3.931062 4.995689 6.213932 6.551577 5.818644 35 H 4.219852 5.377805 6.388225 6.453125 5.555843 36 H 2.771744 3.765954 4.867738 5.171328 4.533755 37 H 2.971690 3.934177 4.941505 5.179417 4.518674 38 H 4.170191 5.288540 6.089269 5.976076 5.029817 39 H 4.366968 5.473692 6.552586 6.724727 5.888596 40 H 4.408924 3.242749 2.107978 2.652987 3.977757 41 H 3.917394 2.556418 2.107316 3.318453 4.457638 42 H 4.242798 3.038084 2.111439 2.862714 4.111573 6 7 8 9 10 6 C 0.000000 7 C 1.534237 0.000000 8 Si 2.864716 1.966110 0.000000 9 C 3.754803 3.149945 1.897078 0.000000 10 C 4.499603 3.238948 1.878312 3.026811 0.000000 11 C 3.291401 3.138347 1.886037 3.106115 3.019792 12 Si 2.937021 1.938704 3.272937 4.814350 3.645972 13 C 4.556763 3.181821 3.829108 5.193560 3.275800 14 C 3.641664 3.134958 4.912507 6.158154 5.434432 15 C 3.589084 3.117553 3.902874 5.733946 4.178202 16 C 4.291949 5.820308 6.762946 7.061766 8.567826 17 H 2.156300 2.847239 4.538857 5.779820 5.747533 18 H 3.388075 4.722179 6.153558 7.034083 7.686285 19 H 3.396210 4.677969 5.061091 4.853353 6.938132 20 H 2.156408 2.752041 2.792367 2.523391 4.643545 21 H 2.109697 1.094621 2.491574 3.068409 3.627008 22 H 4.775398 4.011729 2.474130 1.087811 2.937760 23 H 3.880760 3.696378 2.538843 1.087507 3.903618 24 H 3.806067 3.155813 2.524983 1.088167 3.575751 25 H 5.252354 4.134025 2.427435 3.116442 1.089566 26 H 4.917818 3.490447 2.519981 3.285814 1.084946 27 H 4.767429 3.545207 2.516445 4.002679 1.084214 28 H 4.333574 4.080197 2.464958 3.297111 3.138786 29 H 3.505875 3.349993 2.499680 4.057441 3.260821 30 H 3.051017 3.393966 2.532145 3.354101 3.999781 31 H 5.297718 4.043532 4.893685 6.247313 4.324339 32 H 5.063545 3.678056 3.810180 5.273085 2.804572 33 H 4.724084 3.250823 3.799096 4.804243 3.231535 34 H 4.442362 4.032747 5.712360 7.105751 6.091125 35 H 4.310928 3.582112 5.274605 6.326886 5.615001 36 H 3.297940 3.221368 5.155931 6.230475 6.001422 37 H 3.321341 3.343094 4.250961 6.007165 4.891825 38 H 3.939834 3.356497 3.546231 5.441795 3.585231 39 H 4.579037 4.062738 4.885906 6.719714 4.894711 40 H 4.757449 6.267380 6.921652 7.117512 8.746423 41 H 4.756247 6.274249 7.335770 7.846887 9.066771 42 H 4.744178 6.219844 7.257469 7.357994 9.083915 11 12 13 14 15 11 C 0.000000 12 Si 4.209870 0.000000 13 C 5.102416 1.884076 0.000000 14 C 5.881153 1.901605 2.973097 0.000000 15 C 3.994315 1.884235 3.090039 3.133568 0.000000 16 C 6.343286 6.927320 8.723694 6.921377 7.005072 17 H 4.783194 2.767541 4.626424 2.595425 2.989719 18 H 5.955355 5.148856 7.016393 4.818469 5.099062 19 H 4.806611 6.329837 7.854697 6.830425 6.719334 20 H 3.169792 4.650672 5.846691 5.561698 5.366166 21 H 3.985969 2.488944 3.354625 3.231635 4.033525 22 H 3.584377 5.469808 5.530510 6.919243 6.339727 23 H 3.143086 5.501565 6.117966 6.785810 6.252326 24 H 3.999144 4.830131 5.150882 5.906634 6.051969 25 H 3.175332 4.707997 4.322330 6.511473 5.074994 26 H 4.000268 3.753526 2.940802 5.350097 4.655088 27 H 3.214229 3.430851 2.987641 5.282677 3.576174 28 H 1.088657 5.113812 5.750672 6.862228 4.853388 29 H 1.087176 3.931855 4.886109 5.626808 3.264505 30 H 1.085791 4.693073 5.847318 6.155278 4.482054 31 H 6.092713 2.445466 1.088550 2.900242 3.475606 32 H 4.901483 2.529656 1.081930 3.918283 3.176299 33 H 5.367376 2.510680 1.087912 3.390416 4.016379 34 H 6.492438 2.499195 3.407175 1.089223 3.151362 35 H 6.505078 2.474182 2.892086 1.088267 3.984271 36 H 6.033529 2.575274 3.918276 1.084387 3.689468 37 H 4.013898 2.531080 4.060588 3.430553 1.086737 38 H 3.394992 2.491978 3.304598 4.074515 1.088491 39 H 5.012098 2.474039 3.267407 3.303124 1.088163 40 H 6.281520 7.500242 9.265147 7.711648 7.463651 41 H 6.830546 7.120109 8.975281 6.981106 7.009705 42 H 7.055934 7.390625 9.133815 7.208358 7.693596 16 17 18 19 20 16 C 0.000000 17 H 4.547208 0.000000 18 H 2.607930 2.413629 0.000000 19 H 2.598487 4.844279 4.114749 0.000000 20 H 4.547313 4.275313 4.840295 2.426257 0.000000 21 H 6.128355 3.409137 5.169254 4.859662 2.872273 22 H 8.105062 6.736331 8.082656 5.837156 3.575908 23 H 6.561136 6.014518 6.911591 4.173457 2.137154 24 H 7.099495 5.768988 7.037323 4.943276 2.658463 25 H 9.109851 6.660598 8.455111 7.297084 5.032185 26 H 9.109008 6.095410 8.150064 7.464382 5.086826 27 H 8.822023 5.659466 7.697915 7.441326 5.282874 28 H 7.187117 5.869738 6.987498 5.479314 3.866070 29 H 6.533884 4.520199 5.804522 5.390430 3.955678 30 H 5.438683 4.643370 5.384444 3.879112 2.666212 31 H 9.300232 4.972806 7.380201 8.656224 6.767186 32 H 9.260006 5.268012 7.626175 8.278921 6.195726 33 H 8.938707 5.110134 7.425543 7.854596 5.719737 34 H 7.424233 2.980099 5.091076 7.604951 6.472906 35 H 7.683033 3.579344 5.709055 7.428972 6.007001 36 H 6.075154 2.082666 3.997879 6.187373 5.230978 37 H 6.175240 2.441176 4.233317 6.173614 5.189983 38 H 7.428789 3.826987 5.788473 6.878874 5.383167 39 H 7.825974 3.626177 5.714433 7.733347 6.427456 40 H 1.078407 5.285360 3.490145 2.447313 4.646498 41 H 1.077913 4.534088 2.259908 3.610155 5.372742 42 H 1.079746 5.043442 3.154495 2.841830 4.848685 21 22 23 24 25 21 H 0.000000 22 H 3.925421 0.000000 23 H 3.701307 1.739548 0.000000 24 H 2.699030 1.747773 1.759544 0.000000 25 H 4.501054 2.698721 3.872764 3.841071 0.000000 26 H 3.584196 3.110984 4.308210 3.538528 1.750124 27 H 4.122524 3.986732 4.804706 4.562667 1.745741 28 H 4.830848 3.469382 3.263176 4.329483 2.911808 29 H 4.351475 4.516911 4.197357 4.875993 3.547659 30 H 4.196466 4.003117 3.067013 4.176370 4.159638 31 H 4.158145 6.594672 7.166640 6.135872 5.345493 32 H 4.015120 5.448380 6.205676 5.415784 3.748036 33 H 3.088655 5.073631 5.801915 4.593525 4.227393 34 H 4.269312 7.839447 7.725862 6.927411 7.166394 35 H 3.374706 7.013014 7.051835 5.929480 6.695550 36 H 3.236617 7.104171 6.722401 5.916443 7.043723 37 H 4.316313 6.724021 6.356558 6.347867 5.724682 38 H 4.339674 5.915536 5.953455 5.929245 4.347070 39 H 4.874965 7.271619 7.294204 6.996595 5.795862 40 H 6.635530 8.107287 6.482205 7.270458 9.173100 41 H 6.666908 8.892705 7.415030 7.911523 9.661287 42 H 6.347488 8.413057 6.856473 7.250020 9.645501 26 27 28 29 30 26 H 0.000000 27 H 1.758015 0.000000 28 H 4.165285 3.380349 0.000000 29 H 4.270876 3.084507 1.749230 0.000000 30 H 4.909660 4.259859 1.749991 1.753764 0.000000 31 H 3.938541 3.935705 6.768804 5.780650 6.807340 32 H 2.571116 2.265221 5.391800 4.610448 5.784009 33 H 2.592109 3.273901 5.957634 5.363444 6.089918 34 H 6.051250 5.765605 7.467286 6.074771 6.789454 35 H 5.317433 5.552749 7.428955 6.351027 6.843699 36 H 5.979889 5.963295 7.071156 5.863423 6.118413 37 H 5.466597 4.388252 4.950350 3.254580 4.252738 38 H 4.231704 2.854641 4.097942 2.554229 4.054481 39 H 5.263468 4.154450 5.805471 4.214315 5.537300 40 H 9.368591 9.027254 7.007728 6.530671 5.282755 41 H 9.629071 9.205342 7.712742 6.858616 5.973002 42 H 9.529564 9.419156 7.900010 7.335341 6.173343 31 32 33 34 35 31 H 0.000000 32 H 1.746811 0.000000 33 H 1.747933 1.754363 0.000000 34 H 3.057826 4.235426 4.028852 0.000000 35 H 2.661205 3.947804 3.034289 1.746419 0.000000 36 H 3.955768 4.858619 4.211650 1.755184 1.740816 37 H 4.435087 4.230796 4.912650 3.413582 4.431092 38 H 3.865555 3.049292 4.189807 4.177399 4.825414 39 H 3.325904 3.311428 4.312014 2.976049 4.090188 40 H 9.919882 9.708972 9.477744 8.234312 8.490730 41 H 9.461851 9.515112 9.295763 7.334849 7.814273 42 H 9.685972 9.753125 9.248604 7.770135 7.861519 36 37 38 39 40 36 H 0.000000 37 H 3.692457 0.000000 38 H 4.651093 1.751954 0.000000 39 H 4.002007 1.752366 1.748390 0.000000 40 H 6.935139 6.627301 7.750324 8.336563 0.000000 41 H 6.126134 6.088359 7.504739 7.725897 1.758160 42 H 6.280329 6.928777 8.175853 8.506585 1.773728 41 42 41 H 0.000000 42 H 1.770117 0.000000 Interatomic angles: C1-C2-N3=121.6425 C2-N3-C4=119.2836 N3-C4-C5=121.2933 C2-C1-C6=121.1762 C1-C6-C7=124.3242 C6-C7-Si8=109.231 C7-Si8-C9=109.2359 C7-Si8-C10=114.7922 C9-Si8-C10=106.5886 C7-Si8-C11=109.098 C9-Si8-C11=110.3792 C10-Si8-C11=106.6828 C6-C7-Si12=114.9951 Si8-C7-Si12=113.895 C7-Si12-C13=112.6702 C7-Si12-C14=109.4343 C13-Si12-C14=103.5058 C7-Si12-C15=109.2626 C13-Si12-C15=110.1708 C14-Si12-C15=111.7271 C2-N3-C16=120.6442 C4-N3-C16=120.0201 C2-C1-H17=117.3458 C6-C1-H17=121.4578 C1-C2-H18=121.4474 N3-C2-H18=116.9079 N3-C4-H19=116.7929 C5-C4-H19=121.9112 C4-C5-H20=117.8972 C6-C7-H21=105.5201 Si8-C7-H21=105.4156 Si12-C7-H21=106.9599 Si8-C9-H22=108.9319 Si8-C9-H23=113.7856 H22-C9-H23=106.1982 Si8-C9-H24=112.6886 H22-C9-H24=106.876 H23-C9-H24=107.9451 Si8-C10-H25=106.7151 Si8-C10-H26=113.8061 H25-C10-H26=107.1886 Si8-C10-H27=113.5739 H25-C10-H27=106.8521 H26-C10-H27=108.2816 Si8-C11-H28=108.9523 Si8-C11-H29=111.595 H28-C11-H29=107.0152 Si8-C11-H30=114.1504 H28-C11-H30=107.1813 H29-C11-H30=107.6237 Si12-C13-H31=107.6784 Si12-C13-H32=114.3177 H31-C13-H32=107.1822 Si12-C13-H33=112.5218 H31-C13-H33=106.8558 H32-C13-H33=107.9031 Si12-C14-H34=110.3926 Si12-C14-H35=108.6147 H34-C14-H35=106.6494 Si12-C14-H36=116.4977 H34-C14-H36=107.704 H35-C14-H36=106.4971 Si12-C15-H37=114.1426 Si12-C15-H38=111.0717 H37-C15-H38=107.3001 Si12-C15-H39=109.7608 H37-C15-H39=107.3602 H38-C15-H39=106.8826 N3-C16-H40=108.8655 N3-C16-H41=108.8422 H40-C16-H41=109.2444 N3-C16-H42=109.061 H40-C16-H42=110.5455 H41-C16-H42=110.2472 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.580546 -1.232891 0.065477 2 6 0 -2.937428 -1.225584 0.232389 3 7 0 -3.664556 -0.117963 0.031370 4 6 0 -3.047448 1.013060 -0.356891 5 6 0 -1.697332 1.058474 -0.530622 6 6 0 -0.887626 -0.069192 -0.293673 7 6 0 0.611777 -0.019481 -0.614925 8 14 0 1.357393 1.679602 0.035277 9 6 0 0.987005 3.047852 -1.225519 10 6 0 3.218086 1.676268 0.291920 11 6 0 0.581529 2.095869 1.703178 12 14 0 1.619764 -1.581286 -0.064195 13 6 0 3.437060 -1.481572 -0.551264 14 6 0 0.989762 -3.106499 -1.009140 15 6 0 1.457881 -1.799914 1.800299 16 6 0 -5.152924 -0.146031 0.177660 17 1 0 -1.071232 -2.149128 0.244644 18 1 0 -3.468589 -2.107214 0.521278 19 1 0 -3.668573 1.865933 -0.530041 20 1 0 -1.268398 1.974176 -0.867919 21 1 0 0.675875 0.033371 -1.706389 22 1 0 1.808660 3.760745 -1.224295 23 1 0 0.089234 3.619288 -1.001601 24 1 0 0.898705 2.669340 -2.241905 25 1 0 3.495336 2.687379 0.588467 26 1 0 3.783192 1.438328 -0.603148 27 1 0 3.545036 1.014898 1.086410 28 1 0 1.012345 3.025370 2.071418 29 1 0 0.794168 1.330603 2.445542 30 1 0 -0.495184 2.232149 1.670639 31 1 0 3.804943 -2.499655 -0.665772 32 1 0 4.068173 -0.994017 0.179872 33 1 0 3.585633 -0.983125 -1.506789 34 1 0 1.157415 -4.010644 -0.425342 35 1 0 1.570724 -3.213305 -1.923142 36 1 0 -0.052947 -3.094683 -1.306652 37 1 0 0.432890 -1.890323 2.149895 38 1 0 1.909059 -0.964700 2.332904 39 1 0 1.987898 -2.697398 2.112876 40 1 0 -5.469635 0.747203 0.692237 41 1 0 -5.429146 -1.009133 0.761315 42 1 0 -5.602664 -0.198291 -0.802572 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5627483 0.3085901 0.2305901 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1424.2184974984 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65647082 A.U. after 12 cycles Convg = 0.4800D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000611257 -0.010948861 -0.001064011 2 6 0.000165124 -0.000224108 0.000092990 3 7 -0.001203865 0.000956114 0.000049846 4 6 0.000126367 -0.000096560 -0.000230851 5 6 0.000124227 -0.000225783 0.000653081 6 6 0.002404831 0.020535730 0.001276692 7 6 0.000338053 -0.015588895 -0.000481032 8 14 -0.000127027 -0.000348498 0.000008671 9 6 0.000077428 0.000156278 -0.000346849 10 6 -0.000146193 0.000215692 -0.000180607 11 6 0.000188147 0.000026383 0.000291007 12 14 -0.001627466 0.006723779 0.000278105 13 6 0.000520894 -0.000012204 0.000245032 14 6 0.000135659 -0.000117028 -0.000012234 15 6 0.000284396 -0.000326499 -0.000725735 16 6 0.000637336 -0.000680068 -0.000002740 17 1 -0.000046689 0.000065596 -0.000235752 18 1 0.000066882 0.000064034 -0.000133125 19 1 0.000050645 0.000060610 0.000111295 20 1 -0.000339078 -0.000157337 0.000395620 21 1 0.000125657 0.000063473 -0.000077665 22 1 0.000020096 0.000154804 0.000016013 23 1 -0.000242059 -0.000194358 0.000330096 24 1 0.000048502 -0.000036610 -0.000157308 25 1 -0.000055676 0.000117030 -0.000106602 26 1 -0.000082411 0.000159729 0.000009836 27 1 -0.000397681 -0.000109791 -0.000036159 28 1 -0.000079956 0.000034992 -0.000009087 29 1 -0.000255886 -0.000083721 -0.000037850 30 1 0.000125264 -0.000108615 -0.000209003 31 1 -0.000036562 -0.000109839 0.000009508 32 1 0.000393986 -0.000470358 -0.000022273 33 1 -0.000128705 0.000192357 0.000029033 34 1 0.000046827 -0.000036082 -0.000052098 35 1 0.000135422 -0.000005405 -0.000013692 36 1 -0.000252616 -0.000084121 -0.000006193 37 1 -0.000072643 0.000018224 0.000049330 38 1 -0.000297980 0.000124460 0.000212567 39 1 -0.000083987 0.000085268 0.000054344 40 1 0.000286984 -0.000005817 0.000113847 41 1 -0.000040729 0.000373670 -0.000087259 42 1 -0.000174262 -0.000157662 0.000001216 ------------------------------------------------------------------- Cartesian Forces: Max 0.020535730 RMS 0.002596356 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000964( 1) 3 N 2 0.000074( 2) 1 0.003235( 42) 4 C 3 -0.000489( 3) 2 0.002121( 43) 1 -0.002008( 82) 0 5 C 4 -0.001055( 4) 3 -0.000043( 44) 2 -0.000819( 83) 0 6 C 1 0.000395( 5) 2 0.004558( 45) 3 -0.001221( 84) 0 7 C 6 0.000124( 6) 1 -0.003586( 46) 2 -0.000432( 85) 0 8 Si 7 -0.000538( 7) 6 0.005454( 47) 1 0.003385( 86) 0 9 C 8 -0.000064( 8) 7 -0.000333( 48) 6 -0.000016( 87) 0 10 C 8 0.000250( 9) 7 -0.003411( 49) 6 0.000137( 88) 0 11 C 8 0.000130( 10) 7 0.000164( 50) 6 0.000166( 89) 0 12 Si 7 0.000042( 11) 6 0.005781( 51) 1 0.019536( 90) 0 13 C 12 -0.000238( 12) 7 -0.002558( 52) 6 0.001527( 91) 0 14 C 12 -0.000239( 13) 7 0.000795( 53) 6 -0.000247( 92) 0 15 C 12 0.000067( 14) 7 0.001552( 54) 6 -0.000496( 93) 0 16 C 3 -0.000001( 15) 2 0.001780( 55) 1 0.000872( 94) 0 17 H 1 0.000150( 16) 2 0.000378( 56) 3 0.000117( 95) 0 18 H 2 -0.000126( 17) 1 -0.000160( 57) 6 -0.000111( 96) 0 19 H 4 0.000106( 18) 3 -0.000129( 58) 2 -0.000105( 97) 0 20 H 5 -0.000483( 19) 4 -0.000415( 59) 3 0.000256( 98) 0 21 H 7 0.000111( 20) 6 0.000129( 60) 1 0.000197( 99) 0 22 H 9 -0.000039( 21) 8 0.000231( 61) 7 0.000199( 100) 0 23 H 9 0.000209( 22) 8 -0.000785( 62) 7 -0.000235( 101) 0 24 H 9 -0.000036( 23) 8 0.000045( 63) 7 -0.000310( 102) 0 25 H 10 -0.000085( 24) 8 0.000218( 64) 7 -0.000195( 103) 0 26 H 10 0.000121( 25) 8 -0.000208( 65) 7 -0.000162( 104) 0 27 H 10 0.000383( 26) 8 -0.000148( 66) 7 0.000262( 105) 0 28 H 11 -0.000076( 27) 8 -0.000022( 67) 7 -0.000083( 106) 0 29 H 11 0.000266( 28) 8 -0.000102( 68) 7 -0.000054( 107) 0 30 H 11 -0.000198( 29) 8 0.000149( 69) 7 -0.000305( 108) 0 31 H 13 -0.000004( 30) 12 -0.000054( 70) 7 -0.000222( 109) 0 32 H 13 0.000501( 31) 12 -0.000459( 71) 7 -0.000510( 110) 0 33 H 13 0.000045( 32) 12 -0.000077( 72) 7 -0.000429( 111) 0 34 H 14 -0.000028( 33) 12 -0.000132( 73) 7 -0.000070( 112) 0 35 H 14 0.000018( 34) 12 -0.000218( 74) 7 -0.000163( 113) 0 36 H 14 -0.000064( 35) 12 0.000294( 75) 7 -0.000394( 114) 0 37 H 15 0.000055( 36) 12 -0.000006( 76) 7 0.000133( 115) 0 38 H 15 -0.000344( 37) 12 0.000355( 77) 7 0.000071( 116) 0 39 H 15 0.000039( 38) 12 -0.000108( 78) 7 -0.000221( 117) 0 40 H 16 0.000242( 39) 3 0.000066( 79) 2 0.000365( 118) 0 41 H 16 -0.000098( 40) 3 -0.000094( 80) 2 -0.000714( 119) 0 42 H 16 -0.000180( 41) 3 0.000126( 81) 2 0.000265( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.019536088 RMS 0.002135134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 40 out of a maximum of 130 on scan point 19 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 38 39 40 Trust test= 3.91D-01 RLast= 1.25D-01 DXMaxT set to 1.41D-01 Eigenvalues --- -0.00207 0.00237 0.00315 0.00575 0.00622 Eigenvalues --- 0.00847 0.01628 0.03109 0.03669 0.04197 Eigenvalues --- 0.05148 0.07252 0.07761 0.07839 0.07909 Eigenvalues --- 0.08164 0.08258 0.08306 0.08340 0.08561 Eigenvalues --- 0.09029 0.09146 0.09431 0.09632 0.10007 Eigenvalues --- 0.10565 0.11667 0.13070 0.13870 0.15893 Eigenvalues --- 0.17159 0.17785 0.18169 0.18333 0.18752 Eigenvalues --- 0.18867 0.19572 0.19819 0.19997 0.20173 Eigenvalues --- 0.20664 0.21528 0.21840 0.22131 0.22851 Eigenvalues --- 0.23267 0.24476 0.26733 0.28431 0.29471 Eigenvalues --- 0.30004 0.30203 0.30316 0.30721 0.31221 Eigenvalues --- 0.31672 0.31746 0.31932 0.32393 0.32609 Eigenvalues --- 0.33126 0.33285 0.33374 0.33719 0.33922 Eigenvalues --- 0.34125 0.34234 0.34674 0.35114 0.35159 Eigenvalues --- 0.35595 0.36394 0.36414 0.37377 0.37619 Eigenvalues --- 0.38120 0.38364 0.38411 0.38423 0.38460 Eigenvalues --- 0.38490 0.38515 0.38542 0.38605 0.38631 Eigenvalues --- 0.38687 0.38836 0.39116 0.39289 0.39296 Eigenvalues --- 0.39520 0.39935 0.40191 0.40617 0.40807 Eigenvalues --- 0.41159 0.41237 0.41280 0.41317 0.41610 Eigenvalues --- 0.43116 0.44009 0.46024 0.47271 0.49120 Eigenvalues --- 0.51288 0.51785 0.53941 0.56152 0.57170 Eigenvalues --- 0.61611 0.68778 0.73496 0.78594 0.83784 Eigenvalues --- 1.11093 2.15351 3.50295 24.157591000.00000 RFO step: Lambda=-2.09312815D-03. Quartic linear search produced a step of -0.28070. Maximum step size ( 0.141) exceeded in Quadratic search. -- Step size scaled by 0.015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.58350 0.00096 -0.00011 0.00082 0.00071 2.58421 r2 2.53248 0.00007 0.00003 -0.00109 -0.00106 2.53141 r3 2.54292 -0.00049 0.00000 0.00142 0.00142 2.54434 r4 2.57382 -0.00105 0.00001 -0.00108 -0.00107 2.57275 r5 2.64786 0.00040 0.00015 -0.00114 -0.00099 2.64687 r6 2.89929 0.00012 -0.00055 -0.00240 -0.00294 2.89634 r7 3.71541 -0.00054 -0.00056 0.00026 -0.00029 3.71512 r8 3.58496 -0.00006 0.00027 -0.00040 -0.00013 3.58483 r9 3.54950 0.00025 0.00030 0.00134 0.00164 3.55113 r10 3.56409 0.00013 -0.00031 0.00028 -0.00003 3.56406 r11 3.66362 0.00004 0.00024 -0.00263 -0.00239 3.66123 r12 3.56039 -0.00024 -0.00005 0.00057 0.00052 3.56090 r13 3.59351 -0.00024 -0.00037 0.00045 0.00008 3.59359 r14 3.56069 0.00007 0.00022 -0.00012 0.00010 3.56078 r15 2.82666 0.00000 -0.00004 -0.00008 -0.00012 2.82654 r16 2.00969 0.00015 0.00020 0.00065 0.00085 2.01054 r17 2.02021 -0.00013 0.00001 -0.00014 -0.00012 2.02008 r18 2.02048 0.00011 -0.00001 0.00012 0.00012 2.02059 r19 2.01437 -0.00048 -0.00001 0.00088 0.00087 2.01524 r20 2.06853 0.00011 0.00009 -0.00097 -0.00089 2.06765 r21 2.05567 -0.00004 -0.00003 -0.00003 -0.00006 2.05560 r22 2.05509 0.00021 0.00004 -0.00002 0.00002 2.05511 r23 2.05634 -0.00004 -0.00001 0.00010 0.00009 2.05643 r24 2.05898 -0.00008 0.00000 -0.00017 -0.00017 2.05881 r25 2.05025 0.00012 0.00016 -0.00022 -0.00006 2.05019 r26 2.04887 0.00038 -0.00002 0.00121 0.00119 2.05006 r27 2.05726 -0.00008 -0.00002 0.00002 0.00000 2.05726 r28 2.05447 0.00027 -0.00004 0.00001 -0.00002 2.05444 r29 2.05185 -0.00020 0.00002 -0.00062 -0.00060 2.05125 r30 2.05706 0.00000 -0.00008 -0.00025 -0.00033 2.05673 r31 2.04455 0.00050 0.00034 0.00051 0.00086 2.04541 r32 2.05585 0.00004 -0.00009 0.00016 0.00008 2.05593 r33 2.05833 -0.00003 0.00005 0.00011 0.00017 2.05850 r34 2.05653 0.00002 -0.00010 -0.00025 -0.00035 2.05617 r35 2.04919 -0.00006 0.00015 0.00006 0.00021 2.04940 r36 2.05364 0.00005 -0.00001 0.00040 0.00040 2.05403 r37 2.05695 -0.00034 -0.00009 -0.00022 -0.00031 2.05664 r38 2.05633 0.00004 0.00004 0.00009 0.00013 2.05646 r39 2.03789 0.00024 -0.00002 0.00026 0.00024 2.03814 r40 2.03696 -0.00010 0.00007 -0.00021 -0.00013 2.03683 r41 2.04042 -0.00018 -0.00005 -0.00001 -0.00006 2.04037 a1 2.12306 0.00324 -0.00010 -0.00005 -0.00015 2.12291 a2 2.08189 0.00212 -0.00002 0.00021 0.00019 2.08208 a3 2.11697 -0.00004 0.00009 -0.00029 -0.00020 2.11677 a4 2.11492 0.00456 0.00016 -0.00002 0.00014 2.11507 a5 2.16987 -0.00359 -0.00138 -0.00035 -0.00174 2.16813 a6 1.90644 0.00545 0.00379 0.00353 0.00733 1.91377 a7 1.90653 -0.00033 -0.00025 -0.00646 -0.00671 1.89981 a8 2.00350 -0.00341 -0.00363 -0.00723 -0.01086 1.99264 a9 1.90412 0.00016 0.00233 0.00610 0.00843 1.91255 a10 2.00704 0.00578 -0.00079 0.00306 0.00227 2.00932 a11 1.96647 -0.00256 -0.00064 -0.00637 -0.00701 1.95945 a12 1.90999 0.00080 0.00002 0.00244 0.00246 1.91245 a13 1.90699 0.00155 -0.00034 -0.00240 -0.00274 1.90425 a14 2.10564 0.00178 -0.00013 0.00251 0.00238 2.10802 a15 2.04807 0.00038 0.00027 0.00082 0.00109 2.04916 a16 2.11966 -0.00016 0.00006 -0.00053 -0.00046 2.11920 a17 2.03842 -0.00013 -0.00001 -0.00056 -0.00057 2.03785 a18 2.05769 -0.00041 0.00002 0.00101 0.00103 2.05873 a19 1.84167 0.00013 -0.00008 0.00232 0.00224 1.84391 a20 1.90122 0.00023 0.00046 0.00395 0.00441 1.90563 a21 1.98593 -0.00079 -0.00032 0.00056 0.00024 1.98617 a22 1.96679 0.00004 -0.00022 -0.00374 -0.00396 1.96283 a23 1.86253 0.00022 0.00069 0.00294 0.00362 1.86615 a24 1.98629 -0.00021 -0.00173 -0.00127 -0.00300 1.98329 a25 1.98224 -0.00015 0.00118 -0.00180 -0.00062 1.98162 a26 1.90158 -0.00002 0.00005 -0.00210 -0.00205 1.89953 a27 1.94770 -0.00010 0.00047 0.00127 0.00173 1.94943 a28 1.99230 0.00015 -0.00081 0.00047 -0.00034 1.99196 a29 1.87934 -0.00005 0.00054 0.00209 0.00263 1.88197 a30 1.99522 -0.00046 -0.00162 -0.00152 -0.00314 1.99208 a31 1.96388 -0.00008 0.00074 -0.00063 0.00011 1.96399 a32 1.92671 -0.00013 -0.00011 0.00204 0.00193 1.92865 a33 1.89568 -0.00022 0.00123 -0.00049 0.00074 1.89642 a34 2.03327 0.00029 -0.00136 -0.00197 -0.00333 2.02994 a35 1.99216 -0.00001 0.00068 -0.00307 -0.00239 1.98977 a36 1.93857 0.00035 -0.00018 0.00249 0.00231 1.94088 a37 1.91569 -0.00011 -0.00045 0.00052 0.00007 1.91576 a38 1.90006 0.00007 -0.00002 0.00036 0.00035 1.90041 a39 1.89965 -0.00009 0.00012 -0.00023 -0.00011 1.89955 a40 1.90347 0.00013 -0.00009 -0.00011 -0.00021 1.90327 d1 0.01131 -0.00201 -0.00012 -0.00111 -0.00123 0.01008 d2 -0.01665 -0.00082 0.00039 0.00058 0.00097 -0.01568 d3 0.02669 -0.00122 -0.00082 0.00024 -0.00059 0.02610 d4 3.23575 -0.00043 -0.00133 0.00531 0.00398 3.23972 d6 4.86645 -0.00002 0.00948 -0.02009 -0.01062 4.85583 d7 2.77868 0.00014 0.01285 -0.01810 -0.00524 2.77343 d8 0.69055 0.00017 0.01082 -0.01927 -0.00845 0.68210 d10 3.10140 0.00153 0.00456 -0.00169 0.00287 3.10427 d11 1.10182 -0.00025 0.00085 -0.00664 -0.00578 1.09603 d12 5.24480 -0.00050 0.00221 -0.00568 -0.00347 5.24133 d13 3.10705 0.00087 0.00107 -0.00090 0.00017 3.10722 d14 3.14016 0.00012 0.00085 0.00068 0.00153 3.14168 d15 3.15857 -0.00011 -0.00082 -0.00029 -0.00110 3.15747 d16 3.11490 -0.00010 0.00068 0.00043 0.00111 3.11601 d17 3.10970 0.00026 0.00090 0.00177 0.00267 3.11237 d18 8.07411 0.00020 -0.00106 0.00839 0.00732 8.08144 d19 3.72317 0.00020 0.00264 -0.00493 -0.00230 3.72087 d20 1.65915 -0.00024 0.00215 -0.00900 -0.00685 1.65230 d21 5.79012 -0.00031 0.00247 -0.00434 -0.00187 5.78825 d22 3.08067 -0.00019 -0.00013 -0.01120 -0.01132 3.06934 d23 1.02088 -0.00016 0.00080 -0.01240 -0.01160 1.00928 d24 5.13091 0.00026 0.00141 -0.00976 -0.00835 5.12256 d25 3.11965 -0.00008 0.00277 -0.00594 -0.00317 3.11648 d26 1.06106 -0.00005 0.00242 -0.00536 -0.00294 1.05811 d27 5.20973 -0.00031 0.00254 -0.00702 -0.00449 5.20524 d28 3.61561 -0.00022 -0.00447 0.01240 0.00793 3.62354 d29 1.53928 -0.00051 -0.00397 0.01067 0.00670 1.54598 d30 5.66623 -0.00043 -0.00351 0.01289 0.00938 5.67561 d31 3.61909 -0.00007 -0.00096 0.03317 0.03221 3.65130 d32 1.58404 -0.00016 -0.00182 0.03215 0.03033 1.61437 d33 5.76967 -0.00039 -0.00247 0.03424 0.03177 5.80144 d34 0.99796 0.00013 -0.00047 -0.00586 -0.00633 0.99163 d35 -1.12195 0.00007 -0.00064 -0.00530 -0.00594 -1.12789 d36 3.10215 -0.00022 -0.00055 -0.00772 -0.00827 3.09389 d37 -3.86998 0.00037 0.01529 -0.06821 -0.05292 -3.92290 d38 0.33646 -0.00071 0.01492 -0.06858 -0.05365 0.28280 d39 -1.76347 0.00027 0.01478 -0.06685 -0.05207 -1.81554 d5 10.04452 0.00339 -0.00004 0.01602 0.01598 10.06049 d9 6.02139 0.01954 0.00000 0.00000 0.00000 6.02139 Item Value Threshold Converged? Maximum Force 0.005781 0.002500 NO RMS Force 0.001179 0.001667 YES Maximum Displacement 0.053654 0.010000 NO RMS Displacement 0.010503 0.006667 NO Predicted change in Energy=-1.566009D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.367506( 1) 3 3 N 2 1.339567( 2) 1 121.634( 42) 4 4 C 3 1.346406( 3) 2 119.294( 43) 1 0.577( 82) 0 5 5 C 4 1.361439( 4) 3 121.282( 44) 2 -0.898( 83) 0 6 6 C 1 1.400663( 5) 2 121.184( 45) 3 1.496( 84) 0 7 7 C 6 1.532679( 6) 1 124.225( 46) 2 185.623( 85) 0 8 8 Si 7 1.965955( 7) 6 109.651( 47) 1 576.424( 86) 0 9 9 C 8 1.897011( 8) 7 108.851( 48) 6 278.218( 87) 0 10 10 C 8 1.879179( 9) 7 114.170( 49) 6 158.906( 88) 0 11 11 C 8 1.886019( 10) 7 109.581( 50) 6 39.081( 89) 0 12 12 Si 7 1.937438( 11) 6 115.125( 51) 1 345.000( 90) 0 13 13 C 12 1.884350( 12) 7 112.268( 52) 6 177.861( 91) 0 14 14 C 12 1.901645( 13) 7 109.575( 53) 6 62.798( 92) 0 15 15 C 12 1.884286( 14) 7 109.105( 54) 6 300.306( 93) 0 16 16 C 3 1.495741( 15) 2 120.780( 55) 1 178.031( 94) 0 17 17 H 1 1.063930( 16) 2 117.408( 56) 3 180.005( 95) 0 18 18 H 2 1.068981( 17) 1 121.421( 57) 6 180.910( 96) 0 19 19 H 4 1.069253( 18) 3 116.760( 58) 2 178.534( 97) 0 20 20 H 5 1.066416( 19) 4 117.956( 59) 3 178.326( 98) 0 21 21 H 7 1.094152( 20) 6 105.648( 60) 1 463.032( 99) 0 22 22 H 9 1.087778( 21) 8 109.184( 61) 7 213.190(100) 0 23 23 H 9 1.087520( 22) 8 113.799( 62) 7 94.670(101) 0 24 24 H 9 1.088217( 23) 8 112.462( 63) 7 331.642(102) 0 25 25 H 10 1.089475( 24) 8 106.923( 64) 7 175.860(103) 0 26 26 H 10 1.084916( 25) 8 113.634( 65) 7 57.827(104) 0 27 27 H 10 1.084842( 26) 8 113.539( 66) 7 293.501(105) 0 28 28 H 11 1.088655( 27) 8 108.835( 67) 7 178.561(106) 0 29 29 H 11 1.087163( 28) 8 111.694( 68) 7 60.626(107) 0 30 30 H 11 1.085473( 29) 8 114.131( 69) 7 298.238(108) 0 31 31 H 13 1.088377( 30) 12 107.829( 70) 7 207.614(109) 0 32 32 H 13 1.082385( 31) 12 114.138( 71) 7 88.578(110) 0 33 33 H 13 1.087952( 32) 12 112.528( 72) 7 325.188(111) 0 34 34 H 14 1.089311( 33) 12 110.503( 73) 7 209.204(112) 0 35 35 H 14 1.088080( 34) 12 108.657( 74) 7 92.496(113) 0 36 36 H 14 1.084497( 35) 12 116.307( 75) 7 332.398(114) 0 37 37 H 15 1.086946( 36) 12 114.006( 76) 7 56.816(115) 0 38 38 H 15 1.088328( 37) 12 111.204( 77) 7 -64.623(116) 0 39 39 H 15 1.088230( 38) 12 109.765( 78) 7 177.267(117) 0 40 40 H 16 1.078535( 39) 3 108.886( 79) 2 -224.766(118) 0 41 41 H 16 1.077842( 40) 3 108.836( 80) 2 16.204(119) 0 42 42 H 16 1.079715( 41) 3 109.049( 81) 2 -104.023(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.367506 3 7 0 1.140529 0.000000 2.070096 4 6 0 2.317273 0.011834 1.415921 5 6 0 2.369913 0.005544 0.055515 6 6 0 1.197867 -0.031277 -0.725254 7 6 0 1.285531 0.090636 -2.250559 8 14 0 2.721976 -1.069809 -2.925073 9 6 0 4.380998 -0.172497 -2.722278 10 6 0 2.561213 -1.515279 -4.743595 11 6 0 2.728706 -2.691742 -1.962599 12 14 0 -0.388813 -0.157554 -3.193237 13 6 0 -0.201518 0.072573 -5.054080 14 6 0 -1.615633 1.202423 -2.681741 15 6 0 -1.060544 -1.876932 -2.815017 16 6 0 1.118647 0.044162 3.565025 17 1 0 -0.944503 0.000087 -0.489756 18 1 0 -0.912177 0.009328 1.924790 19 1 0 3.201684 0.035783 2.016374 20 1 0 3.329675 0.043079 -0.407835 21 1 0 1.617625 1.114654 -2.446182 22 1 0 5.041745 -0.453788 -3.539315 23 1 0 4.907095 -0.424820 -1.804534 24 1 0 4.275521 0.909950 -2.759684 25 1 0 3.446962 -2.091721 -5.008394 26 1 0 2.531580 -0.653191 -5.401599 27 1 0 1.701552 -2.139802 -4.962315 28 1 0 3.511081 -3.334495 -2.362507 29 1 0 1.789388 -3.228011 -2.072241 30 1 0 2.919732 -2.576586 -0.900290 31 1 0 -1.159609 0.408247 -5.446445 32 1 0 0.064745 -0.830978 -5.587237 33 1 0 0.528741 0.837998 -5.308022 34 1 0 -2.640000 0.839037 -2.753994 35 1 0 -1.528378 2.031045 -3.381521 36 1 0 -1.483014 1.621187 -1.690185 37 1 0 -1.201324 -2.073427 -1.755290 38 1 0 -0.401182 -2.651186 -3.202613 39 1 0 -2.025265 -2.010145 -3.300623 40 1 0 1.824920 -0.676476 3.945941 41 1 0 0.129091 -0.212832 3.906313 42 1 0 1.378569 1.039807 3.892006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367506 0.000000 3 N 2.363494 1.339567 0.000000 4 C 2.715645 2.317809 1.346406 0.000000 5 C 2.370570 2.708845 2.360075 1.361439 0.000000 6 C 1.400663 2.411536 2.796113 2.416518 1.408775 7 C 2.593419 3.840729 4.324038 3.809696 2.549726 8 Si 4.136387 5.194216 5.347633 4.491989 3.188139 9 C 5.160785 5.995768 5.787681 4.627919 3.433991 10 C 5.599783 6.797164 7.123258 6.350687 5.037951 11 C 4.306171 5.077490 5.102001 4.346608 3.387752 12 Si 3.220678 4.579998 5.483283 5.347517 4.265157 13 C 5.058617 6.425157 7.249845 6.943264 5.720552 14 C 3.353778 4.522443 5.623363 5.803110 4.980930 15 C 3.545694 4.705436 5.677317 5.733927 4.853010 16 C 3.736673 2.466254 1.495741 2.460975 3.726100 17 H 1.063930 2.083628 3.301545 3.777688 3.358973 18 H 2.130016 1.068981 2.057864 3.269297 3.777078 19 H 3.783891 3.266970 2.062166 1.069253 2.130194 20 H 3.354835 3.773648 3.306714 2.086149 1.066416 21 H 3.137351 4.289917 4.676200 4.076955 2.838054 22 H 6.176720 7.049966 6.847694 5.673969 4.502497 23 H 5.245608 5.858489 5.420355 4.155620 3.175262 24 H 5.169521 6.011804 5.829490 4.698620 3.517760 25 H 6.429685 7.543802 7.733043 6.853683 5.585851 26 H 6.001069 7.256469 7.628100 6.853231 5.499105 27 H 5.665563 6.894974 7.372130 6.759478 5.497984 28 H 5.387763 6.112245 6.032109 5.186484 4.278429 29 H 4.232747 5.045179 5.291506 4.789837 3.914107 30 H 3.996768 4.506277 4.315965 3.525296 2.807714 31 H 5.583469 6.923965 7.871194 7.703111 6.549142 32 H 5.649064 7.004510 7.777055 7.404622 6.152577 33 H 5.399714 6.748665 7.450715 7.006626 5.731529 34 H 3.906158 4.965918 6.186132 6.530468 5.804074 35 H 4.230339 5.386496 6.400651 6.471607 5.577861 36 H 2.772058 3.765243 4.863224 5.165278 4.528004 37 H 2.970407 3.936258 4.941351 5.175462 4.511636 38 H 4.176896 5.298653 6.099764 5.984357 5.035134 39 H 4.363083 5.471179 6.550386 6.722486 5.885936 40 H 4.399818 3.230523 2.108270 2.667804 3.987177 41 H 3.914235 2.550980 2.107130 3.322749 4.460674 42 H 4.257859 3.058554 2.111212 2.840579 4.095257 6 7 8 9 10 6 C 0.000000 7 C 1.532679 0.000000 8 Si 2.870655 1.965955 0.000000 9 C 3.760369 3.142241 1.897011 0.000000 10 C 4.495335 3.228243 1.879179 3.033217 0.000000 11 C 3.309466 3.147587 1.886019 3.107053 3.024245 12 Si 2.936741 1.937438 3.252865 4.793029 3.598566 13 C 4.550583 3.173542 3.792694 5.147506 3.201618 14 C 3.642203 3.136677 4.902765 6.152369 5.392883 15 C 3.588032 3.113519 3.869240 5.702989 4.119141 16 C 4.291673 5.818164 6.777386 7.086611 8.575898 17 H 2.155503 2.842829 4.529736 5.777102 5.716775 18 H 3.387723 4.719117 6.155711 7.045992 7.671780 19 H 3.396514 4.677753 5.086291 4.887636 6.965141 20 H 2.156591 2.752530 2.818564 2.551157 4.670956 21 H 2.109728 1.094152 2.494155 3.060918 3.617321 22 H 4.782558 4.008296 2.477520 1.087778 2.954674 23 H 3.883052 3.685155 2.538969 1.087520 3.915399 24 H 3.807462 3.141739 2.521964 1.088217 3.571623 25 H 5.258246 4.127968 2.431077 3.127647 1.089475 26 H 4.902425 3.469146 2.518532 3.290923 1.084916 27 H 4.759439 3.535753 2.517242 4.008427 1.084842 28 H 4.352333 4.086212 2.463325 3.299155 3.143466 29 H 3.519003 3.361412 2.500976 4.058961 3.265776 30 H 3.077995 3.407039 2.531645 3.351803 4.003236 31 H 5.295331 4.036492 4.858875 6.201345 4.247171 32 H 5.055924 3.670573 3.768956 5.222224 2.722563 33 H 4.712233 3.237184 3.758784 4.748375 3.160290 34 H 4.427467 4.027821 5.694186 7.093562 6.045985 35 H 4.329127 3.600325 5.281018 6.341209 5.581793 36 H 3.293760 3.212700 5.142796 6.218453 5.959572 37 H 3.314735 3.333602 4.215201 5.975862 4.837166 38 H 3.944387 3.356932 3.511680 5.407760 3.527136 39 H 4.575699 4.059221 4.854025 6.689666 4.833511 40 H 4.757051 6.267057 6.940479 7.159097 8.760921 41 H 4.756748 6.271883 7.356989 7.875186 9.079234 42 H 4.743307 6.216163 7.261390 7.364307 9.082990 11 12 13 14 15 11 C 0.000000 12 Si 4.201845 0.000000 13 C 5.077884 1.884350 0.000000 14 C 5.878348 1.901645 2.984003 0.000000 15 C 3.968494 1.884286 3.090615 3.131823 0.000000 16 C 6.374331 6.927282 8.719668 6.916642 7.010308 17 H 4.786196 2.764499 4.624969 2.588596 2.990569 18 H 5.971901 5.147423 7.015245 4.810244 5.103504 19 H 4.847198 6.330016 7.846940 6.829340 6.720671 20 H 3.202764 4.650363 5.835905 5.565142 5.362368 21 H 3.994622 2.490462 3.346094 3.243016 4.032148 22 H 3.583940 5.449632 5.483008 6.913693 6.307764 23 H 3.147905 5.481476 6.074939 6.779631 6.224341 24 H 4.000021 4.804534 5.099935 5.898925 6.020246 25 H 3.186344 4.663579 4.242365 6.472601 5.017434 26 H 4.002658 3.694755 2.849093 5.295310 4.592527 27 H 3.218381 3.380617 2.919709 5.232132 3.508442 28 H 1.088655 5.098259 5.712800 6.853374 4.819649 29 H 1.087163 3.927964 4.873287 5.620891 3.240254 30 H 1.085473 4.696360 5.832171 6.166362 4.471946 31 H 6.071746 2.447693 1.088377 2.912433 3.486584 32 H 4.867969 2.527933 1.082385 3.924321 3.169463 33 H 5.337674 2.511044 1.087952 3.410058 4.013944 34 H 6.474234 2.500794 3.438613 1.089311 3.142434 35 H 6.514662 2.474676 2.897175 1.088080 3.976440 36 H 6.034414 2.573006 3.918702 1.084497 3.698725 37 H 3.983770 2.529513 4.060412 3.429455 1.086946 38 H 3.366820 2.493680 3.299494 4.073881 1.088328 39 H 4.985491 2.474186 3.276946 3.297181 1.088230 40 H 6.307850 7.492513 9.255695 7.700249 7.448325 41 H 6.880924 7.118630 8.971031 6.960565 7.025720 42 H 7.072745 7.399864 9.135900 7.225361 7.709786 16 17 18 19 20 16 C 0.000000 17 H 4.549701 0.000000 18 H 2.610715 2.414780 0.000000 19 H 2.595657 4.844877 4.114966 0.000000 20 H 4.546676 4.275179 4.841031 2.427596 0.000000 21 H 6.126136 3.410918 5.169820 4.856709 2.869538 22 H 8.130825 6.733571 8.094450 5.872920 3.603364 23 H 6.588206 6.012519 6.925336 4.209504 2.158229 24 H 7.121614 5.764466 7.047526 4.972728 2.679046 25 H 9.137098 6.639180 8.454912 7.343964 5.073093 26 H 9.104012 6.052779 8.122461 7.479977 5.104844 27 H 8.821848 5.620010 7.673497 7.462283 5.306509 28 H 7.230125 5.871870 7.009085 5.534357 3.906617 29 H 6.552540 4.516529 5.809912 5.418830 3.980297 30 H 5.481904 4.662628 5.417708 3.925672 2.696888 31 H 9.302129 4.978116 7.386167 8.651779 6.758299 32 H 9.254214 5.262467 7.621747 8.270826 6.184654 33 H 8.927997 5.107664 7.421355 7.838046 5.699909 34 H 7.395218 2.950478 5.056165 7.584649 6.463361 35 H 7.694734 3.581620 5.711740 7.449284 6.032868 36 H 6.072304 2.087819 3.998998 6.180493 5.224636 37 H 6.178365 2.442743 4.238450 6.169335 5.179303 38 H 7.441485 3.831976 5.799113 6.887545 5.384156 39 H 7.825693 3.620780 5.711582 7.731577 6.423342 40 H 1.078535 5.272840 3.470890 2.475080 4.662339 41 H 1.077842 4.530271 2.249450 3.615869 5.377834 42 H 1.079715 5.067299 3.190509 2.801751 4.825858 21 22 23 24 25 21 H 0.000000 22 H 3.921677 0.000000 23 H 3.688131 1.740240 0.000000 24 H 2.684138 1.747772 1.758638 0.000000 25 H 4.493578 2.717417 3.895545 3.840994 0.000000 26 H 3.563016 3.131899 4.316724 3.530504 1.749829 27 H 4.114542 4.003057 4.815418 4.558277 1.746679 28 H 4.836022 3.467894 3.275118 4.330985 2.923922 29 H 4.362119 4.519563 4.201149 4.876080 3.558047 30 H 4.208387 3.996707 3.065512 4.177492 4.170082 31 H 4.148930 6.545001 7.124775 6.083669 5.259488 32 H 4.007885 5.395070 6.158097 5.362510 3.655669 33 H 3.074465 5.016398 5.747967 4.531840 4.145967 34 H 4.277626 7.829262 7.710866 6.915887 7.121992 35 H 3.407633 7.026081 7.066362 5.943802 6.663176 36 H 3.231419 7.092058 6.710642 5.900035 7.007200 37 H 4.311342 6.691927 6.327173 6.317054 5.673586 38 H 4.339277 5.879404 5.923609 5.894864 4.287430 39 H 4.874944 7.240294 7.266991 6.965592 5.733097 40 H 6.641563 8.150252 6.529249 7.313521 9.209454 41 H 6.658239 8.923543 7.449029 7.930261 9.695901 42 H 6.343136 8.418683 6.859023 7.256319 9.659288 26 27 28 29 30 26 H 0.000000 27 H 1.758388 0.000000 28 H 4.169520 3.385364 0.000000 29 H 4.273777 3.089408 1.749234 0.000000 30 H 4.910386 4.263190 1.749913 1.753711 0.000000 31 H 3.841033 3.861758 6.733063 5.770980 6.798366 32 H 2.480190 2.186935 5.342632 4.590790 5.758955 33 H 2.498753 3.219052 5.914399 5.347143 6.066657 34 H 5.998483 5.709575 7.443617 6.051872 6.783312 35 H 5.269639 5.507025 7.431256 6.354483 6.868220 36 H 5.921516 5.915516 7.067658 5.862534 6.134281 37 H 5.408070 4.326212 4.915869 3.221472 4.238785 38 H 4.174760 2.789186 4.059371 2.531613 4.041624 39 H 5.198101 4.082548 5.769323 4.188519 5.525889 40 H 9.374242 9.028486 7.050157 6.536827 5.319303 41 H 9.623050 9.210777 7.776936 6.898623 6.039739 42 H 9.516658 9.413460 7.924712 7.345427 6.198353 31 32 33 34 35 31 H 0.000000 32 H 1.747725 0.000000 33 H 1.747676 1.754631 0.000000 34 H 3.102650 4.258152 4.069887 0.000000 35 H 2.652052 3.948974 3.060475 1.746532 0.000000 36 H 3.960468 4.857538 4.212990 1.755581 1.740878 37 H 4.448042 4.222609 4.908302 3.398478 4.426995 38 H 3.869125 3.035898 4.179941 4.170758 4.819322 39 H 3.347018 3.314691 4.320244 2.965559 4.072426 40 H 9.914683 9.695543 9.466232 8.192766 8.500998 41 H 9.461531 9.513870 9.282668 7.289305 7.803505 42 H 9.697829 9.751000 9.241399 7.769075 7.895383 36 37 38 39 40 36 H 0.000000 37 H 3.705909 0.000000 38 H 4.659503 1.751793 0.000000 39 H 4.009254 1.752409 1.748767 0.000000 40 H 6.927308 6.604063 7.743179 8.313560 0.000000 41 H 6.106005 6.106190 7.534161 7.733789 1.758515 42 H 6.299803 6.945504 8.192958 8.521866 1.774194 41 42 41 H 0.000000 42 H 1.769324 0.000000 Interatomic angles: C1-C2-N3=121.634 C2-N3-C4=119.2943 N3-C4-C5=121.282 C2-C1-C6=121.1843 C1-C6-C7=124.2248 C6-C7-Si8=109.6507 C7-Si8-C9=108.8512 C7-Si8-C10=114.1698 C9-Si8-C10=106.8819 C7-Si8-C11=109.5809 C9-Si8-C11=110.4327 C10-Si8-C11=106.8754 C6-C7-Si12=115.1253 Si8-C7-Si12=112.8854 C7-Si12-C13=112.2685 C7-Si12-C14=109.5752 C13-Si12-C14=104.0285 C7-Si12-C15=109.1055 C13-Si12-C15=110.1873 C14-Si12-C15=111.629 C2-N3-C16=120.7804 C4-N3-C16=119.8764 C2-C1-H17=117.4082 C6-C1-H17=121.3902 C1-C2-H18=121.421 N3-C2-H18=116.9426 N3-C4-H19=116.76 C5-C4-H19=121.9554 C4-C5-H20=117.9563 C6-C7-H21=105.6484 Si8-C7-H21=105.6241 Si12-C7-H21=107.1696 Si8-C9-H22=109.1845 Si8-C9-H23=113.7994 H22-C9-H23=106.2604 Si8-C9-H24=112.4616 H22-C9-H24=106.8746 H23-C9-H24=107.8594 Si8-C10-H25=106.9227 Si8-C10-H26=113.6341 H25-C10-H26=107.171 Si8-C10-H27=113.5386 H25-C10-H27=106.897 H26-C10-H27=108.2715 Si8-C11-H28=108.8349 Si8-C11-H29=111.6943 H28-C11-H29=107.0166 Si8-C11-H30=114.131 H28-C11-H30=107.1974 H29-C11-H30=107.6428 Si12-C13-H31=107.829 Si12-C13-H32=114.1379 H31-C13-H32=107.2435 Si12-C13-H33=112.5282 H31-C13-H33=106.8425 H32-C13-H33=107.8913 Si12-C14-H34=110.5033 Si12-C14-H35=108.6571 H34-C14-H35=106.6664 Si12-C14-H36=116.3071 H34-C14-H36=107.7252 H35-C14-H36=106.508 Si12-C15-H37=114.0056 Si12-C15-H38=111.204 H37-C15-H38=107.2824 Si12-C15-H39=109.7648 H37-C15-H39=107.3442 H38-C15-H39=106.9226 N3-C16-H40=108.8855 N3-C16-H41=108.8359 H40-C16-H41=109.2726 N3-C16-H42=109.0492 H40-C16-H42=110.5815 H41-C16-H42=110.1813 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.589312 -1.222058 0.071575 2 6 0 -2.946522 -1.213201 0.238833 3 7 0 -3.672777 -0.106858 0.031471 4 6 0 -3.054819 1.022625 -0.362491 5 6 0 -1.705238 1.066291 -0.536388 6 6 0 -0.896181 -0.061493 -0.295187 7 6 0 0.600807 -0.018179 -0.621154 8 14 0 1.372820 1.664883 0.039357 9 6 0 1.021919 3.037074 -1.222630 10 6 0 3.235108 1.612877 0.285304 11 6 0 0.611762 2.096604 1.710128 12 14 0 1.608632 -1.577648 -0.067968 13 6 0 3.423136 -1.468214 -0.564329 14 6 0 0.969179 -3.110804 -0.993596 15 6 0 1.456329 -1.779955 1.799224 16 6 0 -5.161186 -0.129723 0.177607 17 1 0 -1.079276 -2.137677 0.254475 18 1 0 -3.477570 -2.093198 0.532624 19 1 0 -3.676073 1.874701 -0.539441 20 1 0 -1.274239 1.980758 -0.875849 21 1 0 0.663829 0.036839 -1.712103 22 1 0 1.849735 3.742752 -1.222831 23 1 0 0.127962 3.616428 -1.003795 24 1 0 0.932022 2.655313 -2.237713 25 1 0 3.544497 2.615738 0.577717 26 1 0 3.785615 1.357291 -0.613951 27 1 0 3.548836 0.942328 1.078287 28 1 0 1.065812 3.015857 2.076165 29 1 0 0.808681 1.327011 2.452336 30 1 0 -0.461196 2.258276 1.680545 31 1 0 3.796649 -2.483018 -0.687716 32 1 0 4.053782 -0.981037 0.168132 33 1 0 3.564914 -0.962131 -1.516914 34 1 0 1.110434 -4.006976 -0.390669 35 1 0 1.562189 -3.245099 -1.895938 36 1 0 -0.068454 -3.084444 -1.307850 37 1 0 0.431698 -1.858330 2.153401 38 1 0 1.917038 -0.945489 2.324458 39 1 0 1.978731 -2.680643 2.115612 40 1 0 -5.470817 0.741189 0.733376 41 1 0 -5.443990 -1.017072 0.720175 42 1 0 -5.611602 -0.133711 -0.803665 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5674024 0.3075212 0.2308145 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1425.1056137318 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65640149 A.U. after 11 cycles Convg = 0.7149D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000998534 -0.010821246 -0.001010541 2 6 -0.000073933 -0.000292291 -0.000191158 3 7 -0.000573248 0.001119630 0.000036724 4 6 -0.000142818 -0.000236170 0.000127923 5 6 0.000521568 -0.000667889 -0.000261952 6 6 0.002545439 0.020464861 0.001514053 7 6 -0.000363909 -0.016637208 -0.000807128 8 14 0.000508113 0.000706824 0.000113529 9 6 0.000077723 0.000113386 -0.000317919 10 6 0.000678929 -0.000384093 -0.000021417 11 6 -0.000219843 0.000309749 0.000017731 12 14 -0.001526725 0.006675446 0.000344335 13 6 -0.000488417 0.000195244 -0.000058969 14 6 -0.000027126 -0.000192430 -0.000323277 15 6 -0.000042451 -0.000269155 -0.000566940 16 6 0.000511976 -0.000768330 0.000012207 17 1 0.000169371 0.000026386 0.000116211 18 1 0.000065809 0.000083258 -0.000084567 19 1 0.000039055 0.000061933 0.000081573 20 1 -0.000385597 -0.000056712 0.000343528 21 1 0.000400492 0.000033463 -0.000155088 22 1 0.000014128 0.000007066 0.000032275 23 1 -0.000274167 -0.000345637 0.000357510 24 1 0.000078566 -0.000038506 -0.000269946 25 1 0.000029287 0.000012092 0.000100157 26 1 0.000217259 -0.000268206 0.000136385 27 1 0.000609330 0.000027375 0.000200479 28 1 -0.000042291 0.000025363 0.000055386 29 1 -0.000165401 -0.000049550 -0.000000410 30 1 0.000198242 0.000061822 0.000163826 31 1 -0.000179023 -0.000070484 0.000026822 32 1 -0.000459288 0.000563582 0.000166177 33 1 -0.000302363 0.000163718 0.000055704 34 1 0.000092319 0.000029609 -0.000028296 35 1 0.000089309 0.000072505 -0.000034215 36 1 -0.000177800 -0.000058098 -0.000059723 37 1 -0.000115285 -0.000018181 -0.000039200 38 1 -0.000324469 0.000190981 0.000160995 39 1 -0.000026377 0.000008216 0.000040868 40 1 0.000282667 -0.000003043 0.000098224 41 1 -0.000037312 0.000380880 -0.000078970 42 1 -0.000183205 -0.000156158 0.000007092 ------------------------------------------------------------------- Cartesian Forces: Max 0.020464861 RMS 0.002642840 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000091( 1) 3 N 2 0.000220( 2) 1 0.000760( 42) 4 C 3 -0.000121( 3) 2 0.001423( 43) 1 -0.003677( 82) 0 5 C 4 -0.000073( 4) 3 0.000618( 44) 2 -0.001586( 83) 0 6 C 1 0.000019( 5) 2 0.000721( 45) 3 -0.002900( 84) 0 7 C 6 -0.000119( 6) 1 -0.000533( 46) 2 -0.001600( 85) 0 8 Si 7 0.000950( 7) 6 -0.010676( 47) 1 -0.005107( 86) 0 9 C 8 -0.000237( 8) 7 0.001039( 48) 6 0.000384( 87) 0 10 C 8 -0.000388( 9) 7 0.006467( 49) 6 0.000502( 88) 0 11 C 8 -0.000179( 10) 7 -0.001530( 50) 6 -0.000762( 89) 0 12 Si 7 0.002234( 11) 6 -0.003288( 51) 1 0.026321( 90) 0 13 C 12 -0.000225( 12) 7 0.004877( 52) 6 -0.004375( 91) 0 14 C 12 -0.000211( 13) 7 0.001495( 53) 6 0.000756( 92) 0 15 C 12 0.000181( 14) 7 0.002465( 54) 6 -0.000129( 93) 0 16 C 3 0.000014( 15) 2 0.001434( 55) 1 0.001067( 94) 0 17 H 1 -0.000204( 16) 2 -0.000051( 56) 3 0.000047( 95) 0 18 H 2 -0.000100( 17) 1 -0.000077( 57) 6 -0.000145( 96) 0 19 H 4 0.000079( 18) 3 -0.000092( 58) 2 -0.000108( 97) 0 20 H 5 -0.000498( 19) 4 -0.000284( 59) 3 0.000076( 98) 0 21 H 7 0.000181( 20) 6 0.000282( 60) 1 0.000730( 99) 0 22 H 9 -0.000017( 21) 8 0.000054( 61) 7 -0.000033( 100) 0 23 H 9 0.000249( 22) 8 -0.001046( 62) 7 -0.000069( 101) 0 24 H 9 -0.000037( 23) 8 0.000079( 63) 7 -0.000530( 102) 0 25 H 10 -0.000007( 24) 8 -0.000216( 64) 7 0.000002( 103) 0 26 H 10 -0.000302( 25) 8 0.000076( 65) 7 0.000400( 104) 0 27 H 10 -0.000539( 26) 8 -0.000084( 66) 7 -0.000651( 105) 0 28 H 11 -0.000066( 27) 8 0.000060( 67) 7 0.000036( 106) 0 29 H 11 0.000167( 28) 8 -0.000044( 68) 7 -0.000070( 107) 0 30 H 11 0.000202( 29) 8 -0.000115( 69) 7 -0.000302( 108) 0 31 H 13 0.000126( 30) 12 -0.000198( 70) 7 -0.000220( 109) 0 32 H 13 -0.000665( 31) 12 0.000294( 71) 7 0.000569( 110) 0 33 H 13 -0.000101( 32) 12 -0.000059( 72) 7 -0.000631( 111) 0 34 H 14 -0.000095( 33) 12 -0.000028( 73) 7 -0.000062( 112) 0 35 H 14 0.000084( 34) 12 -0.000091( 74) 7 -0.000142( 113) 0 36 H 14 -0.000099( 35) 12 0.000231( 75) 7 -0.000233( 114) 0 37 H 15 -0.000020( 36) 12 0.000130( 76) 7 0.000194( 115) 0 38 H 15 -0.000390( 37) 12 0.000253( 77) 7 -0.000047( 116) 0 39 H 15 0.000004( 38) 12 0.000019( 78) 7 -0.000093( 117) 0 40 H 16 0.000222( 39) 3 0.000048( 79) 2 0.000385( 118) 0 41 H 16 -0.000082( 40) 3 -0.000088( 80) 2 -0.000732( 119) 0 42 H 16 -0.000186( 41) 3 0.000142( 81) 2 0.000263( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.026321403 RMS 0.002870149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 41 out of a maximum of 130 on scan point 19 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 38 39 41 40 Trust test=-4.43D-01 RLast= 1.15D-01 DXMaxT set to 7.07D-02 Eigenvalues --- 0.00165 0.00197 0.00399 0.00554 0.00731 Eigenvalues --- 0.01438 0.01621 0.02996 0.03661 0.04199 Eigenvalues --- 0.05252 0.07259 0.07769 0.07840 0.07915 Eigenvalues --- 0.08199 0.08260 0.08332 0.08355 0.08561 Eigenvalues --- 0.09031 0.09197 0.09431 0.09635 0.10063 Eigenvalues --- 0.10562 0.11674 0.13085 0.13910 0.15893 Eigenvalues --- 0.17161 0.17791 0.18296 0.18379 0.18753 Eigenvalues --- 0.18897 0.19580 0.19821 0.20012 0.20173 Eigenvalues --- 0.20669 0.21749 0.21974 0.22344 0.22932 Eigenvalues --- 0.23267 0.24485 0.26769 0.28432 0.29481 Eigenvalues --- 0.30015 0.30203 0.30335 0.30722 0.31222 Eigenvalues --- 0.31687 0.31749 0.31933 0.32397 0.32610 Eigenvalues --- 0.33128 0.33298 0.33375 0.33719 0.33922 Eigenvalues --- 0.34134 0.34240 0.34692 0.35116 0.35160 Eigenvalues --- 0.35596 0.36404 0.36492 0.37384 0.37619 Eigenvalues --- 0.38120 0.38369 0.38412 0.38424 0.38461 Eigenvalues --- 0.38490 0.38515 0.38542 0.38605 0.38636 Eigenvalues --- 0.38690 0.38840 0.39124 0.39289 0.39296 Eigenvalues --- 0.39520 0.39971 0.40194 0.40620 0.40813 Eigenvalues --- 0.41164 0.41240 0.41284 0.41318 0.41611 Eigenvalues --- 0.43132 0.44027 0.46081 0.47272 0.49121 Eigenvalues --- 0.51296 0.51786 0.53952 0.56217 0.57440 Eigenvalues --- 0.61615 0.68787 0.73619 0.78661 0.83786 Eigenvalues --- 1.12629 2.15359 3.50322 24.157611000.00000 RFO step: Lambda=-1.79824868D-04. Quartic linear search produced a step of -0.63507. Maximum step size ( 0.071) exceeded in Quadratic search. -- Step size scaled by 0.325 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.58421 0.00009 -0.00045 0.00014 -0.00031 2.58390 r2 2.53141 0.00022 0.00067 -0.00024 0.00044 2.53185 r3 2.54434 -0.00012 -0.00090 0.00011 -0.00079 2.54355 r4 2.57275 -0.00007 0.00068 -0.00011 0.00057 2.57332 r5 2.64687 0.00002 0.00063 -0.00017 0.00046 2.64733 r6 2.89634 -0.00012 0.00187 0.00028 0.00215 2.89849 r7 3.71512 0.00095 0.00019 0.00058 0.00076 3.71588 r8 3.58483 -0.00024 0.00008 -0.00034 -0.00026 3.58457 r9 3.55113 -0.00039 -0.00104 -0.00006 -0.00110 3.55003 r10 3.56406 -0.00018 0.00002 0.00009 0.00011 3.56417 r11 3.66123 0.00223 0.00152 0.00112 0.00264 3.66387 r12 3.56090 -0.00023 -0.00033 -0.00042 -0.00074 3.56016 r13 3.59359 -0.00021 -0.00005 -0.00065 -0.00070 3.59289 r14 3.56078 0.00018 -0.00006 0.00008 0.00002 3.56081 r15 2.82654 0.00001 0.00008 -0.00005 0.00003 2.82657 r16 2.01054 -0.00020 -0.00054 -0.00026 -0.00080 2.00973 r17 2.02008 -0.00010 0.00008 -0.00008 -0.00001 2.02008 r18 2.02059 0.00008 -0.00007 0.00008 0.00001 2.02060 r19 2.01524 -0.00050 -0.00055 -0.00037 -0.00092 2.01431 r20 2.06765 0.00018 0.00056 0.00032 0.00088 2.06853 r21 2.05560 -0.00002 0.00004 0.00002 0.00006 2.05567 r22 2.05511 0.00025 -0.00002 -0.00008 -0.00010 2.05501 r23 2.05643 -0.00004 -0.00006 0.00001 -0.00005 2.05638 r24 2.05881 -0.00001 0.00011 -0.00009 0.00002 2.05883 r25 2.05019 -0.00030 0.00004 0.00010 0.00013 2.05033 r26 2.05006 -0.00054 -0.00075 -0.00017 -0.00093 2.04913 r27 2.05726 -0.00007 0.00000 -0.00010 -0.00010 2.05716 r28 2.05444 0.00017 0.00002 0.00011 0.00012 2.05456 r29 2.05125 0.00020 0.00038 0.00020 0.00058 2.05183 r30 2.05673 0.00013 0.00021 0.00022 0.00043 2.05716 r31 2.04541 -0.00067 -0.00055 -0.00031 -0.00085 2.04456 r32 2.05593 -0.00010 -0.00005 0.00007 0.00002 2.05595 r33 2.05850 -0.00009 -0.00011 -0.00009 -0.00019 2.05831 r34 2.05617 0.00008 0.00022 0.00020 0.00042 2.05659 r35 2.04940 -0.00010 -0.00013 -0.00015 -0.00028 2.04912 r36 2.05403 -0.00002 -0.00025 -0.00004 -0.00029 2.05374 r37 2.05664 -0.00039 0.00019 -0.00026 -0.00007 2.05658 r38 2.05646 0.00000 -0.00008 0.00001 -0.00007 2.05639 r39 2.03814 0.00022 -0.00015 0.00016 0.00001 2.03815 r40 2.03683 -0.00008 0.00008 -0.00007 0.00002 2.03684 r41 2.04037 -0.00019 0.00004 -0.00011 -0.00007 2.04030 a1 2.12291 0.00076 0.00009 -0.00006 0.00004 2.12295 a2 2.08208 0.00142 -0.00012 -0.00011 -0.00022 2.08185 a3 2.11677 0.00062 0.00012 0.00012 0.00025 2.11702 a4 2.11507 0.00072 -0.00009 0.00022 0.00013 2.11520 a5 2.16813 -0.00053 0.00110 -0.00005 0.00105 2.16918 a6 1.91377 -0.01068 -0.00465 -0.00033 -0.00499 1.90878 a7 1.89981 0.00104 0.00426 0.00323 0.00749 1.90730 a8 1.99264 0.00647 0.00690 0.00079 0.00769 2.00033 a9 1.91255 -0.00153 -0.00535 -0.00283 -0.00818 1.90437 a10 2.00932 -0.00329 -0.00144 0.00131 -0.00013 2.00919 a11 1.95945 0.00488 0.00445 0.00046 0.00491 1.96437 a12 1.91245 0.00150 -0.00156 0.00061 -0.00095 1.91150 a13 1.90425 0.00247 0.00174 0.00190 0.00364 1.90789 a14 2.10802 0.00143 -0.00151 0.00140 -0.00011 2.10791 a15 2.04916 -0.00005 -0.00069 -0.00030 -0.00100 2.04816 a16 2.11920 -0.00008 0.00029 -0.00012 0.00017 2.11937 a17 2.03785 -0.00009 0.00036 -0.00021 0.00016 2.03801 a18 2.05873 -0.00028 -0.00066 -0.00024 -0.00090 2.05783 a19 1.84391 0.00028 -0.00142 -0.00069 -0.00211 1.84181 a20 1.90563 0.00005 -0.00280 -0.00117 -0.00397 1.90166 a21 1.98617 -0.00105 -0.00015 0.00057 0.00042 1.98659 a22 1.96283 0.00008 0.00252 0.00032 0.00284 1.96566 a23 1.86615 -0.00022 -0.00230 -0.00016 -0.00246 1.86369 a24 1.98329 0.00008 0.00191 -0.00052 0.00138 1.98467 a25 1.98162 -0.00008 0.00039 0.00041 0.00080 1.98242 a26 1.89953 0.00006 0.00130 0.00066 0.00197 1.90149 a27 1.94943 -0.00004 -0.00110 0.00068 -0.00042 1.94901 a28 1.99196 -0.00012 0.00021 -0.00118 -0.00097 1.99099 a29 1.88197 -0.00020 -0.00167 -0.00161 -0.00328 1.87869 a30 1.99208 0.00029 0.00199 0.00219 0.00419 1.99627 a31 1.96399 -0.00006 -0.00007 -0.00083 -0.00091 1.96308 a32 1.92865 -0.00003 -0.00123 -0.00125 -0.00248 1.92617 a33 1.89642 -0.00009 -0.00047 -0.00080 -0.00127 1.89516 a34 2.02994 0.00023 0.00211 0.00221 0.00432 2.03426 a35 1.98977 0.00013 0.00152 -0.00089 0.00063 1.99040 a36 1.94088 0.00025 -0.00147 0.00153 0.00006 1.94094 a37 1.91576 0.00002 -0.00004 -0.00033 -0.00038 1.91538 a38 1.90041 0.00005 -0.00022 0.00021 -0.00001 1.90040 a39 1.89955 -0.00009 0.00007 -0.00009 -0.00002 1.89953 a40 1.90327 0.00014 0.00013 -0.00010 0.00003 1.90330 d1 0.01008 -0.00368 0.00078 -0.00018 0.00060 0.01068 d2 -0.01568 -0.00159 -0.00062 0.00000 -0.00062 -0.01630 d3 0.02610 -0.00290 0.00037 0.00001 0.00038 0.02648 d4 3.23972 -0.00160 -0.00253 -0.00119 -0.00371 3.23601 d6 4.85583 0.00038 0.00674 0.00402 0.01076 4.86659 d7 2.77343 0.00050 0.00333 0.00356 0.00689 2.78032 d8 0.68210 -0.00076 0.00537 0.00345 0.00882 0.69092 d10 3.10427 -0.00437 -0.00182 0.00025 -0.00158 3.10269 d11 1.09603 0.00076 0.00367 0.00384 0.00752 1.10355 d12 5.24133 -0.00013 0.00221 0.00164 0.00384 5.24517 d13 3.10722 0.00107 -0.00011 0.00471 0.00460 3.11182 d14 3.14168 0.00005 -0.00097 0.00008 -0.00090 3.14079 d15 3.15747 -0.00014 0.00070 0.00007 0.00077 3.15825 d16 3.11601 -0.00011 -0.00070 -0.00003 -0.00073 3.11527 d17 3.11237 0.00008 -0.00170 -0.00036 -0.00206 3.11032 d18 8.08144 0.00073 -0.00465 -0.00087 -0.00553 8.07591 d19 3.72087 -0.00003 0.00146 -0.01400 -0.01254 3.70833 d20 1.65230 -0.00007 0.00435 -0.01331 -0.00896 1.64334 d21 5.78825 -0.00053 0.00119 -0.01469 -0.01351 5.77474 d22 3.06934 0.00000 0.00719 0.00330 0.01049 3.07984 d23 1.00928 0.00040 0.00737 0.00373 0.01109 1.02037 d24 5.12256 -0.00065 0.00531 0.00351 0.00881 5.13137 d25 3.11648 0.00004 0.00201 -0.01481 -0.01280 3.10368 d26 1.05811 -0.00007 0.00187 -0.01584 -0.01397 1.04414 d27 5.20524 -0.00030 0.00285 -0.01556 -0.01271 5.19253 d28 3.62354 -0.00022 -0.00504 -0.01692 -0.02195 3.60159 d29 1.54598 0.00057 -0.00425 -0.01681 -0.02106 1.52492 d30 5.67561 -0.00063 -0.00596 -0.01858 -0.02454 5.65107 d31 3.65130 -0.00006 -0.02046 -0.01393 -0.03439 3.61691 d32 1.61437 -0.00014 -0.01926 -0.01270 -0.03197 1.58240 d33 5.80144 -0.00023 -0.02017 -0.01340 -0.03357 5.76787 d34 0.99163 0.00019 0.00402 0.01615 0.02017 1.01181 d35 -1.12789 -0.00005 0.00377 0.01538 0.01916 -1.10873 d36 3.09389 -0.00009 0.00525 0.01467 0.01992 3.11381 d37 -3.92290 0.00038 0.03361 -0.02116 0.01244 -3.91046 d38 0.28280 -0.00073 0.03407 -0.02248 0.01159 0.29440 d39 -1.81554 0.00026 0.03307 -0.02100 0.01206 -1.80348 d5 10.06049 -0.00511 -0.01015 -0.00323 -0.01338 10.04712 d9 6.02139 0.02632 0.00000 0.00000 0.00000 6.02139 Item Value Threshold Converged? Maximum Force 0.010676 0.002500 NO RMS Force 0.001576 0.001667 YES Maximum Displacement 0.034389 0.010000 NO RMS Displacement 0.008490 0.006667 NO Predicted change in Energy=-1.094006D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.367342( 1) 3 3 N 2 1.339798( 2) 1 121.636( 42) 4 4 C 3 1.345986( 3) 2 119.281( 43) 1 0.612( 82) 0 5 5 C 4 1.361743( 4) 3 121.296( 44) 2 -0.934( 83) 0 6 6 C 1 1.400906( 5) 2 121.192( 45) 3 1.517( 84) 0 7 7 C 6 1.533817( 6) 1 124.285( 46) 2 185.410( 85) 0 8 8 Si 7 1.966359( 7) 6 109.365( 47) 1 575.657( 86) 0 9 9 C 8 1.896874( 8) 7 109.280( 48) 6 278.835( 87) 0 10 10 C 8 1.878596( 9) 7 114.610( 49) 6 159.301( 88) 0 11 11 C 8 1.886078( 10) 7 109.112( 50) 6 39.587( 89) 0 12 12 Si 7 1.938836( 11) 6 115.118( 51) 1 345.000( 90) 0 13 13 C 12 1.883956( 12) 7 112.550( 52) 6 177.771( 91) 0 14 14 C 12 1.901274( 13) 7 109.521( 53) 6 63.229( 92) 0 15 15 C 12 1.884298( 14) 7 109.314( 54) 6 300.526( 93) 0 16 16 C 3 1.495756( 15) 2 120.774( 55) 1 178.294( 94) 0 17 17 H 1 1.063506( 16) 2 117.351( 56) 3 179.954( 95) 0 18 18 H 2 1.068978( 17) 1 121.431( 57) 6 180.954( 96) 0 19 19 H 4 1.069257( 18) 3 116.769( 58) 2 178.492( 97) 0 20 20 H 5 1.065929( 19) 4 117.905( 59) 3 178.208( 98) 0 21 21 H 7 1.094620( 20) 6 105.528( 60) 1 462.716( 99) 0 22 22 H 9 1.087811( 21) 8 108.957( 61) 7 212.472(100) 0 23 23 H 9 1.087467( 22) 8 113.823( 62) 7 94.157(101) 0 24 24 H 9 1.088189( 23) 8 112.624( 63) 7 330.868(102) 0 25 25 H 10 1.089483( 24) 8 106.782( 64) 7 176.462(103) 0 26 26 H 10 1.084987( 25) 8 113.713( 65) 7 58.463(104) 0 27 27 H 10 1.084352( 26) 8 113.584( 66) 7 294.006(105) 0 28 28 H 11 1.088603( 27) 8 108.948( 67) 7 177.828(106) 0 29 29 H 11 1.087228( 28) 8 111.670( 68) 7 59.825(107) 0 30 30 H 11 1.085782( 29) 8 114.075( 69) 7 297.510(108) 0 31 31 H 13 1.088603( 30) 12 107.641( 70) 7 206.356(109) 0 32 32 H 13 1.081932( 31) 12 114.378( 71) 7 87.372(110) 0 33 33 H 13 1.087964( 32) 12 112.476( 72) 7 323.782(111) 0 34 34 H 14 1.089208( 33) 12 110.361( 73) 7 207.234(112) 0 35 35 H 14 1.088303( 34) 12 108.584( 74) 7 90.665(113) 0 36 36 H 14 1.084347( 35) 12 116.555( 75) 7 330.474(114) 0 37 37 H 15 1.086794( 36) 12 114.041( 76) 7 57.972(115) 0 38 38 H 15 1.088293( 37) 12 111.208( 77) 7 -63.526(116) 0 39 39 H 15 1.088192( 38) 12 109.743( 78) 7 178.408(117) 0 40 40 H 16 1.078541( 39) 3 108.885( 79) 2 -224.053(118) 0 41 41 H 16 1.077852( 40) 3 108.835( 80) 2 16.868(119) 0 42 42 H 16 1.079678( 41) 3 109.051( 81) 2 -103.332(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.367342 3 7 0 1.140698 0.000000 2.070098 4 6 0 2.316949 0.012534 1.415915 5 6 0 2.369699 0.006234 0.055209 6 6 0 1.197969 -0.031734 -0.725535 7 6 0 1.286793 0.085436 -2.252289 8 14 0 2.743767 -1.059405 -2.910418 9 6 0 4.397351 -0.155819 -2.692875 10 6 0 2.618232 -1.518136 -4.727815 11 6 0 2.746307 -2.675667 -1.938318 12 14 0 -0.387726 -0.168477 -3.196005 13 6 0 -0.209065 0.056691 -5.057904 14 6 0 -1.610921 1.199554 -2.698886 15 6 0 -1.066031 -1.883841 -2.811288 16 6 0 1.118497 0.038260 3.565200 17 1 0 -0.944613 -0.000759 -0.488620 18 1 0 -0.912085 0.008967 1.924778 19 1 0 3.201551 0.037157 2.016068 20 1 0 3.329360 0.046289 -0.407016 21 1 0 1.612200 1.111895 -2.448971 22 1 0 5.067835 -0.447021 -3.498472 23 1 0 4.912273 -0.399087 -1.766453 24 1 0 4.293091 0.926142 -2.744331 25 1 0 3.511650 -2.092864 -4.969612 26 1 0 2.598132 -0.661703 -5.393634 27 1 0 1.766562 -2.148482 -4.958338 28 1 0 3.528885 -3.322813 -2.330532 29 1 0 1.806291 -3.211028 -2.047044 30 1 0 2.934166 -2.553280 -0.875937 31 1 0 -1.177250 0.366840 -5.447114 32 1 0 0.077298 -0.840322 -5.590766 33 1 0 0.500146 0.840338 -5.315938 34 1 0 -2.636310 0.847248 -2.802966 35 1 0 -1.496492 2.034246 -3.387796 36 1 0 -1.502166 1.607582 -1.700140 37 1 0 -1.229031 -2.068340 -1.752745 38 1 0 -0.398721 -2.662090 -3.176537 39 1 0 -2.020341 -2.023311 -3.315276 40 1 0 1.835487 -0.673230 3.943298 41 1 0 0.132689 -0.233842 3.905651 42 1 0 1.364042 1.036291 3.895873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367342 0.000000 3 N 2.363577 1.339798 0.000000 4 C 2.715368 2.317492 1.345986 0.000000 5 C 2.370351 2.708728 2.360140 1.361743 0.000000 6 C 1.400906 2.411694 2.796400 2.416585 1.408529 7 C 2.595369 3.842507 4.325699 3.810808 2.550197 8 Si 4.137769 5.191322 5.338325 4.477542 3.173398 9 C 5.158735 5.987181 5.772000 4.608532 3.419005 10 C 5.613564 6.805204 7.120355 6.338701 5.026210 11 C 4.296333 5.062488 5.079820 4.319913 3.362823 12 Si 3.223843 4.582886 5.486009 5.349564 4.266651 13 C 5.062541 6.428896 7.254894 6.949319 5.726823 14 C 3.364221 4.535218 5.635028 5.811090 4.985418 15 C 3.548044 4.705977 5.678594 5.736727 4.857307 16 C 3.736730 2.466390 1.495756 2.460970 3.726469 17 H 1.063506 2.082520 3.300842 3.776933 3.358641 18 H 2.129964 1.068978 2.057939 3.268886 3.776957 19 H 3.783628 3.266827 2.061896 1.069257 2.130236 20 H 3.354466 3.772947 3.305824 2.085471 1.065929 21 H 3.135755 4.289492 4.677672 4.079536 2.840284 22 H 6.174309 7.039810 6.828704 5.650642 4.484866 23 H 5.235461 5.840408 5.394735 4.127057 3.153953 24 H 5.178776 6.016164 5.828726 4.695472 3.518961 25 H 6.434967 7.541137 7.717448 6.828979 5.564089 26 H 6.023241 7.273166 7.633431 6.848622 5.494380 27 H 5.685229 6.910205 7.376082 6.753074 5.490193 28 H 5.378243 6.096588 6.009165 5.160348 4.256527 29 H 4.214709 5.023088 5.263513 4.758593 3.884285 30 H 3.986958 4.490085 4.291257 3.495274 2.781504 31 H 5.584938 6.925120 7.875019 7.709482 6.556404 32 H 5.654094 7.009092 7.779832 7.405199 6.152137 33 H 5.405138 6.754446 7.461233 7.021672 5.748059 34 H 3.940124 5.005939 6.223372 6.559762 5.825512 35 H 4.225495 5.384142 6.393867 6.457963 5.560085 36 H 2.780521 3.774953 4.876858 5.180696 4.542786 37 H 2.976687 3.939986 4.950533 5.190801 4.530278 38 H 4.163663 5.281338 6.081423 5.968173 5.022776 39 H 4.377970 5.486572 6.564160 6.733566 5.895055 40 H 4.401347 3.233853 2.108281 2.662658 3.983001 41 H 3.914894 2.552509 2.107136 3.321217 4.459569 42 H 4.255859 3.054175 2.111217 2.847158 4.101594 6 7 8 9 10 6 C 0.000000 7 C 1.533817 0.000000 8 Si 2.866934 1.966359 0.000000 9 C 3.757908 3.150855 1.896874 0.000000 10 C 4.499420 3.236109 1.878596 3.026904 0.000000 11 C 3.295235 3.138861 1.886078 3.105630 3.022842 12 Si 2.938766 1.938836 3.268266 4.811472 3.633704 13 C 4.555984 3.179606 3.817930 5.182431 3.253098 14 C 3.646923 3.136472 4.910290 6.159253 5.421082 15 C 3.592542 3.118704 3.899242 5.731372 4.169006 16 C 4.292042 5.820114 6.766092 7.067677 8.570044 17 H 2.155863 2.845546 4.537619 5.780949 5.741696 18 H 3.387941 4.721101 6.155144 7.038464 7.684541 19 H 3.396392 4.678408 5.067769 4.862235 6.945441 20 H 2.156472 2.752934 2.798661 2.531127 4.649993 21 H 2.109433 1.094620 2.491570 3.069797 3.622471 22 H 4.778860 4.016561 2.474290 1.087811 2.942640 23 H 3.874857 3.689838 2.539113 1.087467 3.909548 24 H 3.817440 3.160178 2.523962 1.088189 3.565650 25 H 5.254861 4.132653 2.428571 3.117714 1.089483 26 H 4.914109 3.485094 2.519075 3.284388 1.084987 27 H 4.766606 3.541647 2.516941 4.003008 1.084352 28 H 4.340551 4.080351 2.464893 3.303843 3.135779 29 H 3.496334 3.343453 2.500752 4.057708 3.272867 30 H 3.065158 3.401617 2.531211 3.345145 4.001037 31 H 5.300361 4.044453 4.882967 6.239805 4.298396 32 H 5.057686 3.669514 3.787126 5.246825 2.767754 33 H 4.724327 3.251867 3.798603 4.802186 3.224062 34 H 4.448598 4.034146 5.708949 7.105677 6.075384 35 H 4.314629 3.582445 5.270518 6.325874 5.598752 36 H 3.305744 3.224917 5.158056 6.236939 5.992880 37 H 3.330654 3.349279 4.259259 6.016457 4.894405 38 H 3.933904 3.353221 3.537605 5.433013 3.580097 39 H 4.585919 4.063728 4.877474 6.712799 4.875123 40 H 4.755623 6.265935 6.924416 7.132297 8.747271 41 H 4.756423 6.273286 7.345617 7.857098 9.075465 42 H 4.746122 6.221736 7.254046 7.350762 9.081084 11 12 13 14 15 11 C 0.000000 12 Si 4.205941 0.000000 13 C 5.092330 1.883956 0.000000 14 C 5.880582 1.901274 2.972592 0.000000 15 C 3.990362 1.884298 3.089877 3.133187 0.000000 16 C 6.348533 6.930031 8.724717 6.930880 7.009010 17 H 4.783268 2.769149 4.628465 2.601921 2.992579 18 H 5.959413 5.150617 7.018145 4.825364 5.102621 19 H 4.817036 6.331738 7.853265 6.836801 6.723530 20 H 3.177087 4.652023 5.843914 5.566782 5.368928 21 H 3.986552 2.489401 3.352162 3.233983 4.034678 22 H 3.576372 5.471035 5.525507 6.925051 6.337270 23 H 3.147025 5.494251 6.104875 6.780645 6.247904 24 H 4.001903 4.828276 5.135950 5.910515 6.051503 25 H 3.180275 4.696177 4.297919 6.498996 5.065295 26 H 4.002151 3.740080 2.917046 5.333111 4.646313 27 H 3.218438 3.415727 2.962398 5.265155 3.564189 28 H 1.088603 5.102815 5.729911 6.856026 4.838907 29 H 1.087228 3.923128 4.879029 5.617425 3.255108 30 H 1.085782 4.701591 5.846426 6.169661 4.493919 31 H 6.079703 2.444873 1.088603 2.904177 3.467782 32 H 4.881852 2.530317 1.081932 3.920988 3.181451 33 H 5.368040 2.510008 1.087964 3.381509 4.018375 34 H 6.490848 2.498460 3.406060 1.089208 3.150347 35 H 6.502739 2.473486 2.890926 1.088303 3.983599 36 H 6.037589 2.575650 3.918157 1.084347 3.689837 37 H 4.025742 2.529876 4.059577 3.423471 1.086794 38 H 3.380025 2.493713 3.311689 4.075521 1.088293 39 H 5.004250 2.473877 3.262496 3.306724 1.088192 40 H 6.279551 7.494471 9.259299 7.713861 7.450424 41 H 6.851678 7.120998 8.974772 6.979592 7.019736 42 H 7.051743 7.403708 9.143545 7.236567 7.708336 16 17 18 19 20 16 C 0.000000 17 H 4.548780 0.000000 18 H 2.610575 2.413637 0.000000 19 H 2.595944 4.844129 4.114745 0.000000 20 H 4.546039 4.275011 4.840300 2.426469 0.000000 21 H 6.129167 3.408558 5.168960 4.859803 2.872932 22 H 8.107295 6.738538 8.085728 5.841883 3.580887 23 H 6.558241 6.007882 6.907593 4.174248 2.133552 24 H 7.118747 5.777623 7.052350 4.964187 2.676931 25 H 9.116571 6.656912 8.456934 7.309779 5.042468 26 H 9.107139 6.086629 8.144358 7.467008 5.089432 27 H 8.823407 5.651686 7.694609 7.448392 5.289035 28 H 7.201835 5.868635 6.995043 5.503588 3.884659 29 H 6.521366 4.505773 5.790794 5.385753 3.952157 30 H 5.453112 4.659432 5.403957 3.891729 2.670922 31 H 9.305923 4.977540 7.385335 8.659196 6.768668 32 H 9.256765 5.270774 7.627815 8.270118 6.183305 33 H 8.938697 5.108598 7.423849 7.854999 5.721231 34 H 7.436839 2.989506 5.101689 7.613144 6.478528 35 H 7.691962 3.584834 5.715482 7.433823 6.010480 36 H 6.087237 2.089355 4.005471 6.196886 5.239604 37 H 6.182976 2.440041 4.235544 6.186043 5.202074 38 H 7.419222 3.821725 5.781133 6.871029 5.376258 39 H 7.838579 3.638391 5.728573 7.741893 6.431215 40 H 1.078541 5.274758 3.476919 2.466779 4.655598 41 H 1.077852 4.530400 2.252635 3.614122 5.375526 42 H 1.079678 5.062524 3.181409 2.812184 4.832953 21 22 23 24 25 21 H 0.000000 22 H 3.933585 0.000000 23 H 3.693154 1.739652 0.000000 24 H 2.703502 1.747722 1.759507 0.000000 25 H 4.498002 2.700882 3.884695 3.831047 0.000000 26 H 3.576137 3.120443 4.310530 3.523202 1.750009 27 H 4.117136 3.990562 4.810823 4.553953 1.746011 28 H 4.832634 3.464482 3.283310 4.336918 2.911668 29 H 4.345904 4.514870 4.199151 4.877147 3.563698 30 H 4.201850 3.983285 3.057200 4.176595 4.159764 31 H 4.162330 6.592470 7.156550 6.127192 5.316383 32 H 4.004741 5.425665 6.180376 5.384747 3.708028 33 H 3.087054 5.081758 5.796714 4.583335 4.218148 34 H 4.271438 7.843004 7.720675 6.930098 7.150945 35 H 3.375809 7.018498 7.044298 5.929689 6.679570 36 H 3.241254 7.114795 6.721321 5.927875 7.037123 37 H 4.321021 6.732515 6.364135 6.359560 5.729127 38 H 4.337755 5.907064 5.942742 5.922441 4.339370 39 H 4.875998 7.263642 7.286844 6.991758 5.774477 40 H 6.640606 8.116600 6.491766 7.302205 9.179589 41 H 6.661921 8.900683 7.419198 7.929487 9.676964 42 H 6.350146 8.402062 6.834632 7.258359 9.643685 26 27 28 29 30 26 H 0.000000 27 H 1.758267 0.000000 28 H 4.162980 3.374937 0.000000 29 H 4.280857 3.099389 1.749340 0.000000 30 H 4.909233 4.265343 1.749777 1.753917 0.000000 31 H 3.913345 3.902790 6.743465 5.767419 6.806356 32 H 2.534831 2.228197 5.357737 4.600829 5.772826 33 H 2.581416 3.265690 5.951280 5.367052 6.095465 34 H 6.032236 5.745024 7.458031 6.064463 6.804941 35 H 5.296930 5.532570 7.420937 6.341836 6.854601 36 H 5.966909 5.950500 7.072317 5.855359 6.137843 37 H 5.466432 4.388146 4.954322 3.256613 4.282075 38 H 4.230626 2.850799 4.071654 2.537550 4.051263 39 H 5.244410 4.129885 5.783799 4.202641 5.547826 40 H 9.368035 9.023317 7.017752 6.505803 5.288357 41 H 9.630067 9.214428 7.743764 6.862883 6.007633 42 H 9.523713 9.418166 7.902940 7.318030 6.174179 31 32 33 34 35 31 H 0.000000 32 H 1.746930 0.000000 33 H 1.747874 1.754694 0.000000 34 H 3.057968 4.240682 4.019009 0.000000 35 H 2.668885 3.948801 3.021541 1.746476 0.000000 36 H 3.960407 4.860443 4.203797 1.755168 1.740764 37 H 4.425059 4.236145 4.913940 3.403535 4.424493 38 H 3.864718 3.061688 4.201428 4.178733 4.827557 39 H 3.311851 3.313217 4.307666 2.980266 4.091876 40 H 9.916560 9.696264 9.476681 8.235344 8.495731 41 H 9.463137 9.515925 9.291211 7.337687 7.809790 42 H 9.705552 9.755701 9.254306 7.804678 7.888625 36 37 38 39 40 36 H 0.000000 37 H 3.686431 0.000000 38 H 4.650531 1.751896 0.000000 39 H 4.007562 1.752056 1.748410 0.000000 40 H 6.941932 6.616835 7.722649 8.329287 0.000000 41 H 6.122784 6.102222 7.505743 7.744645 1.758977 42 H 6.313231 6.947636 8.173392 8.533222 1.773970 41 42 41 H 0.000000 42 H 1.769057 0.000000 Interatomic angles: C1-C2-N3=121.6362 C2-N3-C4=119.2814 N3-C4-C5=121.2963 C2-C1-C6=121.1918 C1-C6-C7=124.285 C6-C7-Si8=109.3651 C7-Si8-C9=109.2804 C7-Si8-C10=114.6105 C9-Si8-C10=106.5901 C7-Si8-C11=109.1121 C9-Si8-C11=110.3605 C10-Si8-C11=106.8251 C6-C7-Si12=115.1179 Si8-C7-Si12=113.627 C7-Si12-C13=112.5499 C7-Si12-C14=109.5209 C13-Si12-C14=103.4984 C7-Si12-C15=109.314 C13-Si12-C15=110.1647 C14-Si12-C15=111.7186 C2-N3-C16=120.7743 C4-N3-C16=119.9038 C2-C1-H17=117.3512 C6-C1-H17=121.4381 C1-C2-H18=121.4307 N3-C2-H18=116.9309 N3-C4-H19=116.7691 C5-C4-H19=121.932 C4-C5-H20=117.905 C6-C7-H21=105.5277 Si8-C7-H21=105.3998 Si12-C7-H21=106.9837 Si8-C9-H22=108.9569 Si8-C9-H23=113.8231 H22-C9-H23=106.2101 Si8-C9-H24=112.6241 H22-C9-H24=106.8698 H23-C9-H24=107.943 Si8-C10-H25=106.7816 Si8-C10-H26=113.7134 H25-C10-H26=107.1813 Si8-C10-H27=113.5844 H25-C10-H27=106.8721 H26-C10-H27=108.2912 Si8-C11-H28=108.9475 Si8-C11-H29=111.67 H28-C11-H29=107.0251 Si8-C11-H30=114.0755 H28-C11-H30=107.1668 H29-C11-H30=107.6343 Si12-C13-H31=107.6411 Si12-C13-H32=114.3778 H31-C13-H32=107.1889 Si12-C13-H33=112.4763 H31-C13-H33=106.8431 H32-C13-H33=107.9288 Si12-C14-H34=110.3614 Si12-C14-H35=108.5844 H34-C14-H35=106.6529 Si12-C14-H36=116.5548 H34-C14-H36=107.7066 H35-C14-H36=106.4928 Si12-C15-H37=114.0414 Si12-C15-H38=111.2075 H37-C15-H38=107.3049 Si12-C15-H39=109.7432 H37-C15-H39=107.3264 H38-C15-H39=106.8963 N3-C16-H40=108.8851 N3-C16-H41=108.8348 H40-C16-H41=109.314 N3-C16-H42=109.0508 H40-C16-H42=110.5631 H41-C16-H42=110.1587 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.583092 -1.232098 0.064906 2 6 0 -2.940277 -1.225927 0.231143 3 7 0 -3.668012 -0.119298 0.029076 4 6 0 -3.051317 1.012425 -0.358958 5 6 0 -1.701367 1.058909 -0.531636 6 6 0 -0.890894 -0.068471 -0.294777 7 6 0 0.608254 -0.019126 -0.615272 8 14 0 1.358867 1.677405 0.036595 9 6 0 0.991866 3.049026 -1.221219 10 6 0 3.220559 1.664005 0.287687 11 6 0 0.585844 2.093795 1.705830 12 14 0 1.619442 -1.578898 -0.064184 13 6 0 3.436044 -1.471527 -0.551751 14 6 0 0.995952 -3.106563 -1.008823 15 6 0 1.459232 -1.798665 1.800384 16 6 0 -5.155963 -0.143722 0.179710 17 1 0 -1.073004 -2.147886 0.244314 18 1 0 -3.470491 -2.107992 0.520192 19 1 0 -3.673355 1.864617 -0.532591 20 1 0 -1.272739 1.975005 -0.868163 21 1 0 0.672974 0.034674 -1.706651 22 1 0 1.808307 3.767774 -1.208585 23 1 0 0.087580 3.612961 -1.004821 24 1 0 0.917222 2.673780 -2.239931 25 1 0 3.505153 2.672796 0.584875 26 1 0 3.780268 1.424544 -0.610413 27 1 0 3.546767 0.998822 1.079481 28 1 0 1.031272 3.013035 2.082193 29 1 0 0.782220 1.319631 2.443509 30 1 0 -0.488151 2.249302 1.670145 31 1 0 3.811165 -2.488449 -0.652802 32 1 0 4.063882 -0.969623 0.172465 33 1 0 3.580331 -0.985202 -1.514213 34 1 0 1.168240 -4.009674 -0.424802 35 1 0 1.577600 -3.210481 -1.922764 36 1 0 -0.046706 -3.100242 -1.306536 37 1 0 0.434776 -1.904817 2.147289 38 1 0 1.896515 -0.957587 2.334943 39 1 0 2.001302 -2.688754 2.113537 40 1 0 -5.465749 0.731851 0.728030 41 1 0 -5.435476 -1.026863 0.730799 42 1 0 -5.609193 -0.157593 -0.800134 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5637630 0.3081510 0.2305121 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1424.2357338819 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65654825 A.U. after 11 cycles Convg = 0.5981D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000715544 -0.010751781 -0.001049397 2 6 0.000075165 -0.000187596 0.000018663 3 7 -0.000822485 0.000686029 0.000036605 4 6 0.000039517 -0.000085652 -0.000140283 5 6 0.000190878 -0.000204065 0.000416460 6 6 0.002329214 0.020210363 0.001307481 7 6 0.000469603 -0.015630616 -0.000642296 8 14 -0.000132311 -0.000245207 0.000090986 9 6 0.000022318 0.000161565 -0.000314035 10 6 0.000058362 0.000032504 -0.000081066 11 6 0.000133427 0.000061394 0.000191850 12 14 -0.001481390 0.006711839 0.000202833 13 6 0.000192859 -0.000028741 0.000124093 14 6 0.000082907 -0.000124237 -0.000062941 15 6 0.000157181 -0.000208673 -0.000527646 16 6 0.000466184 -0.000477480 -0.000002224 17 1 -0.000093839 0.000099234 -0.000255284 18 1 0.000049666 0.000050729 -0.000095438 19 1 0.000037999 0.000034693 0.000076376 20 1 -0.000302358 -0.000127645 0.000341094 21 1 0.000098365 0.000070635 -0.000101470 22 1 0.000011587 0.000108138 0.000007895 23 1 -0.000219297 -0.000173240 0.000305178 24 1 0.000054071 -0.000035324 -0.000144677 25 1 -0.000002121 0.000083558 -0.000039907 26 1 -0.000046303 0.000035111 0.000028484 27 1 -0.000065395 -0.000085252 0.000043643 28 1 -0.000054387 0.000016777 0.000003114 29 1 -0.000177514 -0.000054869 -0.000031297 30 1 0.000093242 -0.000075319 -0.000124238 31 1 -0.000053567 -0.000057429 0.000021794 32 1 0.000103960 -0.000133484 0.000039884 33 1 -0.000128055 0.000149197 0.000022766 34 1 0.000024970 -0.000004347 -0.000036361 35 1 0.000112330 -0.000007514 0.000002620 36 1 -0.000202510 -0.000160972 0.000106514 37 1 -0.000068800 -0.000052942 0.000048951 38 1 -0.000229507 0.000137338 0.000137306 39 1 -0.000063687 0.000110469 0.000043247 40 1 0.000196016 -0.000022397 0.000084373 41 1 -0.000012249 0.000287569 -0.000064609 42 1 -0.000128499 -0.000112361 0.000010957 ------------------------------------------------------------------- Cartesian Forces: Max 0.020210363 RMS 0.002564674 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000682( 1) 3 N 2 0.000113( 2) 1 0.002522( 42) 4 C 3 -0.000370( 3) 2 0.001729( 43) 1 -0.001770( 82) 0 5 C 4 -0.000760( 4) 3 0.000129( 44) 2 -0.000711( 83) 0 6 C 1 0.000304( 5) 2 0.003550( 45) 3 -0.001402( 84) 0 7 C 6 -0.000112( 6) 1 -0.003360( 46) 2 -0.000677( 85) 0 8 Si 7 -0.000120( 7) 6 0.000679( 47) 1 0.001037( 86) 0 9 C 8 -0.000102( 8) 7 -0.000281( 48) 6 -0.000049( 87) 0 10 C 8 0.000035( 9) 7 -0.000465( 49) 6 -0.000045( 88) 0 11 C 8 0.000065( 10) 7 0.000049( 50) 6 0.000018( 89) 0 12 Si 7 0.000453( 11) 6 0.002161( 51) 1 0.021404( 90) 0 13 C 12 -0.000204( 12) 7 -0.000366( 52) 6 0.000038( 91) 0 14 C 12 -0.000223( 13) 7 0.000555( 53) 6 -0.000832( 92) 0 15 C 12 0.000025( 14) 7 0.001531( 54) 6 -0.000336( 93) 0 16 C 3 0.000012( 15) 2 0.001302( 55) 1 0.000573( 94) 0 17 H 1 0.000201( 16) 2 0.000369( 56) 3 0.000177( 95) 0 18 H 2 -0.000092( 17) 1 -0.000113( 57) 6 -0.000088( 96) 0 19 H 4 0.000075( 18) 3 -0.000085( 58) 2 -0.000059( 97) 0 20 H 5 -0.000425( 19) 4 -0.000349( 59) 3 0.000207( 98) 0 21 H 7 0.000114( 20) 6 0.000175( 60) 1 0.000139( 99) 0 22 H 9 -0.000028( 21) 8 0.000155( 61) 7 0.000143( 100) 0 23 H 9 0.000195( 22) 8 -0.000713( 62) 7 -0.000213( 101) 0 24 H 9 -0.000033( 23) 8 0.000059( 63) 7 -0.000289( 102) 0 25 H 10 -0.000037( 24) 8 0.000062( 64) 7 -0.000156( 103) 0 26 H 10 0.000011( 25) 8 -0.000084( 65) 7 -0.000092( 104) 0 27 H 10 0.000092( 26) 8 -0.000120( 66) 7 -0.000076( 105) 0 28 H 11 -0.000050( 27) 8 0.000008( 67) 7 -0.000052( 106) 0 29 H 11 0.000184( 28) 8 -0.000082( 68) 7 -0.000026( 107) 0 30 H 11 -0.000114( 29) 8 0.000106( 69) 7 -0.000223( 108) 0 31 H 13 0.000023( 30) 12 -0.000088( 70) 7 -0.000128( 109) 0 32 H 13 0.000119( 31) 12 -0.000212( 71) 7 -0.000137( 110) 0 33 H 13 0.000019( 32) 12 -0.000053( 72) 7 -0.000371( 111) 0 34 H 14 -0.000019( 33) 12 -0.000049( 73) 7 -0.000063( 112) 0 35 H 14 0.000004( 34) 12 -0.000170( 74) 7 -0.000149( 113) 0 36 H 14 0.000017( 35) 12 0.000079( 75) 7 -0.000507( 114) 0 37 H 15 0.000067( 36) 12 0.000125( 76) 7 0.000078( 115) 0 38 H 15 -0.000285( 37) 12 0.000196( 77) 7 0.000018( 116) 0 39 H 15 0.000022( 38) 12 -0.000166( 78) 7 -0.000204( 117) 0 40 H 16 0.000175( 39) 3 0.000052( 79) 2 0.000235( 118) 0 41 H 16 -0.000082( 40) 3 -0.000066( 80) 2 -0.000543( 119) 0 42 H 16 -0.000130( 41) 3 0.000113( 81) 2 0.000187( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.021403568 RMS 0.002069618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 42 out of a maximum of 130 on scan point 19 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 38 39 41 40 42 Trust test= 7.08D-01 RLast= 8.83D-02 DXMaxT set to 7.07D-02 Maximum step size ( 0.071) exceeded in linear search. -- Step size scaled by 0.990 Quartic linear search produced a step of 0.80401. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.58390 0.00068 0.00032 0.00000 0.00032 2.58422 r2 2.53185 0.00011 -0.00050 0.00000 -0.00050 2.53135 r3 2.54355 -0.00037 0.00051 0.00000 0.00051 2.54405 r4 2.57332 -0.00076 -0.00040 0.00000 -0.00040 2.57292 r5 2.64733 0.00030 -0.00043 0.00000 -0.00043 2.64690 r6 2.89849 -0.00011 -0.00064 0.00000 -0.00064 2.89786 r7 3.71588 -0.00012 0.00038 0.00000 0.00038 3.71626 r8 3.58457 -0.00010 -0.00031 0.00000 -0.00031 3.58426 r9 3.55003 0.00003 0.00043 0.00000 0.00043 3.55046 r10 3.56417 0.00006 0.00006 0.00000 0.00006 3.56423 r11 3.66387 0.00045 0.00020 0.00000 0.00020 3.66407 r12 3.56016 -0.00020 -0.00018 0.00000 -0.00018 3.55998 r13 3.59289 -0.00022 -0.00050 0.00000 -0.00050 3.59238 r14 3.56081 0.00003 0.00010 0.00000 0.00010 3.56090 r15 2.82657 0.00001 -0.00007 0.00000 -0.00007 2.82650 r16 2.00973 0.00020 0.00004 0.00000 0.00004 2.00977 r17 2.02008 -0.00009 -0.00010 0.00000 -0.00010 2.01997 r18 2.02060 0.00008 0.00010 0.00000 0.00010 2.02070 r19 2.01431 -0.00042 -0.00004 0.00000 -0.00004 2.01427 r20 2.06853 0.00011 0.00000 0.00000 0.00000 2.06853 r21 2.05567 -0.00003 0.00000 0.00000 0.00000 2.05567 r22 2.05501 0.00019 -0.00006 0.00000 -0.00006 2.05495 r23 2.05638 -0.00003 0.00003 0.00000 0.00003 2.05641 r24 2.05883 -0.00004 -0.00013 0.00000 -0.00013 2.05870 r25 2.05033 0.00001 0.00006 0.00000 0.00006 2.05039 r26 2.04913 0.00009 0.00021 0.00000 0.00021 2.04934 r27 2.05716 -0.00005 -0.00008 0.00000 -0.00008 2.05708 r28 2.05456 0.00018 0.00008 0.00000 0.00008 2.05464 r29 2.05183 -0.00011 -0.00001 0.00000 -0.00001 2.05182 r30 2.05716 0.00002 0.00008 0.00000 0.00008 2.05724 r31 2.04456 0.00012 0.00000 0.00000 0.00000 2.04456 r32 2.05595 0.00002 0.00008 0.00000 0.00008 2.05603 r33 2.05831 -0.00002 -0.00002 0.00000 -0.00002 2.05828 r34 2.05659 0.00000 0.00005 0.00000 0.00005 2.05665 r35 2.04912 0.00002 -0.00006 0.00000 -0.00006 2.04906 r36 2.05374 0.00007 0.00009 0.00000 0.00009 2.05383 r37 2.05658 -0.00029 -0.00030 0.00000 -0.00030 2.05628 r38 2.05639 0.00002 0.00004 0.00000 0.00004 2.05643 r39 2.03815 0.00017 0.00020 0.00000 0.00020 2.03835 r40 2.03684 -0.00008 -0.00009 0.00000 -0.00009 2.03675 r41 2.04030 -0.00013 -0.00010 0.00000 -0.00010 2.04019 a1 2.12295 0.00252 -0.00009 0.00000 -0.00009 2.12286 a2 2.08185 0.00173 -0.00003 0.00000 -0.00003 2.08182 a3 2.11702 0.00013 0.00004 0.00000 0.00004 2.11706 a4 2.11520 0.00355 0.00022 0.00000 0.00022 2.11541 a5 2.16918 -0.00336 -0.00055 0.00000 -0.00055 2.16863 a6 1.90878 0.00068 0.00188 0.00000 0.00188 1.91066 a7 1.90730 -0.00028 0.00063 0.00000 0.00063 1.90793 a8 2.00033 -0.00047 -0.00255 0.00000 -0.00255 1.99778 a9 1.90437 0.00005 0.00020 0.00000 0.00020 1.90456 a10 2.00919 0.00216 0.00172 0.00000 0.00172 2.01091 a11 1.96437 -0.00037 -0.00169 0.00000 -0.00169 1.96268 a12 1.91150 0.00056 0.00121 0.00000 0.00121 1.91271 a13 1.90789 0.00153 0.00072 0.00000 0.00072 1.90861 a14 2.10791 0.00130 0.00183 0.00000 0.00183 2.10974 a15 2.04816 0.00037 0.00008 0.00000 0.00008 2.04824 a16 2.11937 -0.00011 -0.00023 0.00000 -0.00023 2.11913 a17 2.03801 -0.00008 -0.00033 0.00000 -0.00033 2.03767 a18 2.05783 -0.00035 0.00011 0.00000 0.00011 2.05794 a19 1.84181 0.00018 0.00011 0.00000 0.00011 1.84191 a20 1.90166 0.00016 0.00035 0.00000 0.00035 1.90201 a21 1.98659 -0.00071 0.00053 0.00000 0.00053 1.98711 a22 1.96566 0.00006 -0.00091 0.00000 -0.00091 1.96476 a23 1.86369 0.00006 0.00093 0.00000 0.00093 1.86462 a24 1.98467 -0.00008 -0.00130 0.00000 -0.00130 1.98337 a25 1.98242 -0.00012 0.00015 0.00000 0.00015 1.98257 a26 1.90149 0.00001 -0.00007 0.00000 -0.00007 1.90143 a27 1.94901 -0.00008 0.00105 0.00000 0.00105 1.95006 a28 1.99099 0.00011 -0.00105 0.00000 -0.00105 1.98994 a29 1.87869 -0.00009 -0.00052 0.00000 -0.00052 1.87817 a30 1.99627 -0.00021 0.00084 0.00000 0.00084 1.99711 a31 1.96308 -0.00005 -0.00064 0.00000 -0.00064 1.96244 a32 1.92617 -0.00005 -0.00044 0.00000 -0.00044 1.92573 a33 1.89516 -0.00017 -0.00043 0.00000 -0.00043 1.89473 a34 2.03426 0.00008 0.00080 0.00000 0.00080 2.03507 a35 1.99040 0.00013 -0.00142 0.00000 -0.00142 1.98898 a36 1.94094 0.00020 0.00191 0.00000 0.00191 1.94284 a37 1.91538 -0.00017 -0.00025 0.00000 -0.00025 1.91513 a38 1.90040 0.00005 0.00027 0.00000 0.00027 1.90068 a39 1.89953 -0.00007 -0.00010 0.00000 -0.00010 1.89942 a40 1.90330 0.00011 -0.00014 0.00000 -0.00014 1.90315 d1 0.01068 -0.00177 -0.00051 0.00000 -0.00051 0.01017 d2 -0.01630 -0.00071 0.00028 0.00000 0.00028 -0.01601 d3 0.02648 -0.00140 -0.00017 0.00000 -0.00017 0.02632 d4 3.23601 -0.00068 0.00021 0.00000 0.00021 3.23623 d6 4.86659 -0.00005 0.00011 0.00000 0.00011 4.86670 d7 2.78032 -0.00005 0.00132 0.00000 0.00132 2.78164 d8 0.69092 0.00002 0.00030 0.00000 0.00030 0.69121 d10 3.10269 0.00004 0.00104 0.00000 0.00104 3.10373 d11 1.10355 -0.00083 0.00139 0.00000 0.00139 1.10494 d12 5.24517 -0.00034 0.00030 0.00000 0.00030 5.24546 d13 3.11182 0.00057 0.00383 0.00000 0.00383 3.11565 d14 3.14079 0.00018 0.00051 0.00000 0.00051 3.14130 d15 3.15825 -0.00009 -0.00026 0.00000 -0.00026 3.15798 d16 3.11527 -0.00006 0.00030 0.00000 0.00030 3.11557 d17 3.11032 0.00021 0.00050 0.00000 0.00050 3.11081 d18 8.07591 0.00014 0.00145 0.00000 0.00145 8.07736 d19 3.70833 0.00014 -0.01193 0.00000 -0.01193 3.69641 d20 1.64334 -0.00021 -0.01271 0.00000 -0.01271 1.63063 d21 5.77474 -0.00029 -0.01236 0.00000 -0.01236 5.76238 d22 3.07984 -0.00016 -0.00067 0.00000 -0.00067 3.07917 d23 1.02037 -0.00009 -0.00041 0.00000 -0.00041 1.01997 d24 5.13137 -0.00008 0.00037 0.00000 0.00037 5.13174 d25 3.10368 -0.00005 -0.01284 0.00000 -0.01284 3.09085 d26 1.04414 -0.00003 -0.01360 0.00000 -0.01360 1.03055 d27 5.19253 -0.00022 -0.01383 0.00000 -0.01383 5.17870 d28 3.60159 -0.00013 -0.01127 0.00000 -0.01127 3.59031 d29 1.52492 -0.00014 -0.01155 0.00000 -0.01155 1.51337 d30 5.65107 -0.00037 -0.01219 0.00000 -0.01219 5.63888 d31 3.61691 -0.00006 -0.00175 0.00000 -0.00175 3.61516 d32 1.58240 -0.00015 -0.00132 0.00000 -0.00132 1.58109 d33 5.76787 -0.00051 -0.00145 0.00000 -0.00145 5.76641 d34 1.01181 0.00008 0.01113 0.00000 0.01113 1.02294 d35 -1.10873 0.00002 0.01062 0.00000 0.01062 -1.09811 d36 3.11381 -0.00020 0.00937 0.00000 0.00937 3.12319 d37 -3.91046 0.00024 -0.03254 0.00000 -0.03254 -3.94300 d38 0.29440 -0.00054 -0.03382 0.00000 -0.03382 0.26058 d39 -1.80348 0.00019 -0.03216 0.00000 -0.03216 -1.83564 d5 10.04712 0.00104 0.00209 0.00000 0.00209 10.04921 d9 6.02139 0.02140 0.00000 0.00000 0.00000 6.02139 Item Value Threshold Converged? Maximum Force 0.003550 0.002500 NO RMS Force 0.000685 0.001667 YES Maximum Displacement 0.033820 0.010000 NO RMS Displacement 0.006482 0.006667 YES Predicted change in Energy=-2.102961D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.367513( 1) 3 3 N 2 1.339531( 2) 1 121.631( 42) 4 4 C 3 1.346255( 3) 2 119.280( 43) 1 0.583( 82) 0 5 5 C 4 1.361531( 4) 3 121.299( 44) 2 -0.918( 83) 0 6 6 C 1 1.400681( 5) 2 121.204( 45) 3 1.508( 84) 0 7 7 C 6 1.533480( 6) 1 124.254( 46) 2 185.422( 85) 0 8 8 Si 7 1.966559( 7) 6 109.473( 47) 1 575.777( 86) 0 9 9 C 8 1.896710( 8) 7 109.316( 48) 6 278.841( 87) 0 10 10 C 8 1.878824( 9) 7 114.464( 49) 6 159.376( 88) 0 11 11 C 8 1.886111( 10) 7 109.124( 50) 6 39.604( 89) 0 12 12 Si 7 1.938942( 11) 6 115.217( 51) 1 345.000( 90) 0 13 13 C 12 1.883859( 12) 7 112.453( 52) 6 177.831( 91) 0 14 14 C 12 1.901008( 13) 7 109.590( 53) 6 63.309( 92) 0 15 15 C 12 1.884348( 14) 7 109.355( 54) 6 300.543( 93) 0 16 16 C 3 1.495718( 15) 2 120.879( 55) 1 178.514( 94) 0 17 17 H 1 1.063526( 16) 2 117.356( 56) 3 179.983( 95) 0 18 18 H 2 1.068923( 17) 1 121.417( 57) 6 180.939( 96) 0 19 19 H 4 1.069311( 18) 3 116.750( 58) 2 178.509( 97) 0 20 20 H 5 1.065907( 19) 4 117.911( 59) 3 178.236( 98) 0 21 21 H 7 1.094619( 20) 6 105.534( 60) 1 462.799( 99) 0 22 22 H 9 1.087811( 21) 8 108.977( 61) 7 211.788(100) 0 23 23 H 9 1.087434( 22) 8 113.853( 62) 7 93.428(101) 0 24 24 H 9 1.088207( 23) 8 112.572( 63) 7 330.160(102) 0 25 25 H 10 1.089417( 24) 8 106.835( 64) 7 176.424(103) 0 26 26 H 10 1.085021( 25) 8 113.639( 65) 7 58.440(104) 0 27 27 H 10 1.084462( 26) 8 113.593( 66) 7 294.027(105) 0 28 28 H 11 1.088560( 27) 8 108.944( 67) 7 177.092(106) 0 29 29 H 11 1.087269( 28) 8 111.730( 68) 7 59.046(107) 0 30 30 H 11 1.085774( 29) 8 114.015( 69) 7 296.718(108) 0 31 31 H 13 1.088646( 30) 12 107.611( 70) 7 205.710(109) 0 32 32 H 13 1.081934( 31) 12 114.426( 71) 7 86.710(110) 0 33 33 H 13 1.088005( 32) 12 112.440( 72) 7 323.084(111) 0 34 34 H 14 1.089197( 33) 12 110.336( 73) 7 207.134(112) 0 35 35 H 14 1.088332( 34) 12 108.560( 74) 7 90.590(113) 0 36 36 H 14 1.084314( 35) 12 116.601( 75) 7 330.391(114) 0 37 37 H 15 1.086841( 36) 12 113.960( 76) 7 58.610(115) 0 38 38 H 15 1.088134( 37) 12 111.317( 77) 7 -62.917(116) 0 39 39 H 15 1.088216( 38) 12 109.729( 78) 7 178.945(117) 0 40 40 H 16 1.078648( 39) 3 108.901( 79) 2 -225.917(118) 0 41 41 H 16 1.077803( 40) 3 108.829( 80) 2 14.930(119) 0 42 42 H 16 1.079623( 41) 3 109.043( 81) 2 -105.174(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.367513 3 7 0 1.140533 0.000000 2.070028 4 6 0 2.316944 0.011942 1.415569 5 6 0 2.369575 0.005374 0.055071 6 6 0 1.197623 -0.031525 -0.725680 7 6 0 1.285256 0.085979 -2.252138 8 14 0 2.738763 -1.060569 -2.915540 9 6 0 4.394922 -0.161389 -2.700785 10 6 0 2.605268 -1.511915 -4.734453 11 6 0 2.740634 -2.678710 -1.946504 12 14 0 -0.388480 -0.167410 -3.197601 13 6 0 -0.204628 0.057608 -5.058915 14 6 0 -1.612697 1.200688 -2.704214 15 6 0 -1.068513 -1.882580 -2.814833 16 6 0 1.121124 0.033296 3.565249 17 1 0 -0.944594 -0.000278 -0.488701 18 1 0 -0.912167 0.009056 1.924706 19 1 0 3.201473 0.036304 2.015936 20 1 0 3.329165 0.044487 -0.407329 21 1 0 1.611863 1.112042 -2.448896 22 1 0 5.067081 -0.461982 -3.501522 23 1 0 4.906077 -0.397449 -1.770456 24 1 0 4.294011 0.920360 -2.762683 25 1 0 3.496099 -2.087716 -4.982859 26 1 0 2.584891 -0.651945 -5.395744 27 1 0 1.750712 -2.138694 -4.964541 28 1 0 3.512477 -3.331536 -2.350286 29 1 0 1.794895 -3.206467 -2.042440 30 1 0 2.944631 -2.558937 -0.886813 31 1 0 -1.174669 0.357188 -5.451880 32 1 0 0.093503 -0.836404 -5.590367 33 1 0 0.496847 0.849114 -5.314275 34 1 0 -2.637674 0.848212 -2.811609 35 1 0 -1.495935 2.035007 -3.393230 36 1 0 -1.507397 1.609349 -1.705393 37 1 0 -1.242765 -2.062372 -1.757225 38 1 0 -0.397548 -2.662341 -3.169537 39 1 0 -2.017690 -2.024323 -3.327849 40 1 0 1.816443 -0.701183 3.940153 41 1 0 0.127521 -0.208572 3.905706 42 1 0 1.397039 1.022210 3.899175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367513 0.000000 3 N 2.363436 1.339531 0.000000 4 C 2.715181 2.317473 1.346255 0.000000 5 C 2.370221 2.708767 2.360217 1.361531 0.000000 6 C 1.400681 2.411794 2.796469 2.416551 1.408690 7 C 2.594494 3.842024 4.325443 3.810766 2.550581 8 Si 4.138357 5.193281 5.341819 4.481821 3.177588 9 C 5.160972 5.991029 5.777348 4.614370 3.424118 10 C 5.611449 6.804947 7.122661 6.342559 5.029639 11 C 4.298307 5.066485 5.086093 4.326969 3.368723 12 Si 3.225460 4.584671 5.487606 5.350964 4.268091 13 C 5.063380 6.429943 7.254971 6.948335 5.725566 14 C 3.369751 4.541080 5.640507 5.816168 4.990083 15 C 3.550931 4.709336 5.682064 5.739933 4.860162 16 C 3.737516 2.467402 1.495718 2.459993 3.725689 17 H 1.063526 2.082736 3.300735 3.776774 3.358488 18 H 2.129935 1.068923 2.057858 3.269004 3.776954 19 H 3.783483 3.266680 2.061969 1.069311 2.130258 20 H 3.354287 3.772981 3.305963 2.085332 1.065907 21 H 3.135575 4.289489 4.677549 4.079393 2.840545 22 H 6.176520 7.042460 6.831792 5.653817 4.488242 23 H 5.230877 5.837329 5.393200 4.125769 3.150977 24 H 5.188257 6.028608 5.843508 4.710818 3.532760 25 H 6.435072 7.543771 7.723371 6.836582 5.570532 26 H 6.018367 7.269686 7.632100 6.848834 5.494526 27 H 5.682048 6.908973 7.377770 6.756601 5.493317 28 H 5.381494 6.103987 6.021995 5.175888 4.269302 29 H 4.204122 5.013068 5.255664 4.752738 3.878883 30 H 4.000681 4.505663 4.306488 3.507759 2.791689 31 H 5.588419 6.929037 7.878252 7.711836 6.558351 32 H 5.653364 7.008595 7.776728 7.399089 6.144923 33 H 5.404569 6.753824 7.460781 7.021710 5.748816 34 H 3.947396 5.014165 6.230946 6.566325 5.831019 35 H 4.230022 5.389225 6.398391 6.461841 5.563485 36 H 2.787582 3.782194 4.884192 5.188226 4.550042 37 H 2.980886 3.944848 4.957958 5.200089 4.539713 38 H 4.158373 5.275502 6.075096 5.961833 5.017148 39 H 4.386746 5.496852 6.573380 6.740582 5.900163 40 H 4.394989 3.226391 2.108526 2.670688 3.987360 41 H 3.913349 2.549939 2.106991 3.323098 4.460938 42 H 4.266169 3.066911 2.111039 2.834636 4.093521 6 7 8 9 10 6 C 0.000000 7 C 1.533480 0.000000 8 Si 2.868715 1.966559 0.000000 9 C 3.760402 3.151587 1.896710 0.000000 10 C 4.499253 3.233820 1.878824 3.026977 0.000000 11 C 3.298315 3.139274 1.886111 3.105239 3.025292 12 Si 2.940166 1.938942 3.264496 4.809137 3.623829 13 C 4.555346 3.177823 3.808927 5.173452 3.234841 14 C 3.651143 3.137687 4.908477 6.160094 5.410298 15 C 3.595322 3.119629 3.896305 5.729279 4.161611 16 C 4.292101 5.819940 6.768598 7.072399 8.571781 17 H 2.155512 2.844184 4.536616 5.781843 5.736984 18 H 3.387833 4.720234 6.156409 7.041975 7.683106 19 H 3.396538 4.678761 5.073133 4.869379 6.951273 20 H 2.156524 2.753654 2.803720 2.537353 4.655150 21 H 2.109221 1.094619 2.491565 3.070911 3.618809 22 H 4.781558 4.020376 2.474419 1.087811 2.946693 23 H 3.870153 3.684571 2.539330 1.087434 3.914209 24 H 3.826628 3.163773 2.523141 1.088207 3.557484 25 H 5.256851 4.131539 2.429485 3.118731 1.089417 26 H 4.911103 3.480782 2.518345 3.283240 1.085021 27 H 4.765922 3.538778 2.517340 4.003271 1.084462 28 H 4.346028 4.080387 2.464840 3.309288 3.133417 29 H 3.488673 3.338249 2.501613 4.057839 3.282552 30 H 3.076656 3.407817 2.530459 3.337974 4.001969 31 H 5.302437 4.045137 4.874218 6.233603 4.277403 32 H 5.052929 3.662628 3.768600 5.225662 2.738224 33 H 4.724597 3.252790 3.798290 4.800671 3.218089 34 H 4.453599 4.035268 5.706165 7.105560 6.062671 35 H 4.317596 3.582712 5.267204 6.325017 5.585643 36 H 3.312014 3.227769 5.159727 6.242090 5.985943 37 H 3.338251 3.354287 4.265896 6.023916 4.896351 38 H 3.929147 3.350629 3.530812 5.426073 3.576220 39 H 4.591379 4.064478 4.870592 6.707111 4.859305 40 H 4.754091 6.264683 6.926785 7.144367 8.748047 41 H 4.756701 6.272651 7.353494 7.865028 9.082416 42 H 4.747569 6.223156 7.251105 7.344908 9.078609 11 12 13 14 15 11 C 0.000000 12 Si 4.202764 0.000000 13 C 5.084202 1.883859 0.000000 14 C 5.880081 1.901008 2.972189 0.000000 15 C 3.987157 1.884348 3.089747 3.132876 0.000000 16 C 6.352733 6.932195 8.725504 6.938498 7.012171 17 H 4.783315 2.770439 4.630093 2.607140 2.994880 18 H 5.962660 5.152030 7.019539 4.830904 5.105483 19 H 4.825412 6.333263 7.852101 6.841918 6.726903 20 H 3.182959 4.653107 5.841671 5.570861 5.371149 21 H 3.987019 2.489764 3.350174 3.235867 4.035603 22 H 3.569918 5.471954 5.521445 6.929618 6.335232 23 H 3.150284 5.488350 6.094288 6.776457 6.244363 24 H 4.004052 4.826813 5.123942 5.913646 6.051104 25 H 3.184250 4.686648 4.278268 6.488884 5.057480 26 H 4.003659 3.729281 2.897988 5.319429 4.639281 27 H 3.221818 3.403554 2.942109 5.251007 3.554557 28 H 1.088560 5.093830 5.713129 6.850820 4.827085 29 H 1.087269 3.916298 4.873541 5.610049 3.247826 30 H 1.085774 4.708372 5.845560 6.181178 4.503337 31 H 6.069097 2.444396 1.088646 2.907409 3.461481 32 H 4.866121 2.530848 1.081934 3.923104 3.185649 33 H 5.368612 2.509468 1.088005 3.374344 4.019915 34 H 6.489513 2.497869 3.405166 1.089197 3.149524 35 H 6.500820 2.472927 2.889998 1.088332 3.983055 36 H 6.040807 2.575953 3.918063 1.084314 3.690128 37 H 4.035241 2.528906 4.058719 3.417777 1.086841 38 H 3.368125 2.495106 3.317393 4.076286 1.088134 39 H 4.997798 2.473746 3.258562 3.309628 1.088216 40 H 6.278334 7.489601 9.254389 7.715163 7.439657 41 H 6.868647 7.122143 8.974720 6.978927 7.028402 42 H 7.047980 7.414007 9.151129 7.259140 7.719757 16 17 18 19 20 16 C 0.000000 17 H 4.550036 0.000000 18 H 2.612708 2.413643 0.000000 19 H 2.593883 4.844008 4.114742 0.000000 20 H 4.544991 4.274769 4.840304 2.426641 0.000000 21 H 6.129801 3.408093 5.168723 4.859917 2.873464 22 H 8.108954 6.740215 8.088092 5.845607 3.584814 23 H 6.556002 6.002582 6.904450 4.174995 2.130745 24 H 7.134201 5.784597 7.064445 4.981003 2.691797 25 H 9.121916 6.653917 8.458352 7.319931 5.050706 26 H 9.105579 6.079556 8.139738 7.469060 5.091488 27 H 8.824469 5.645409 7.691910 7.454018 5.293957 28 H 7.213475 5.867561 7.000900 5.522949 3.899515 29 H 6.511237 4.494280 5.779794 5.381861 3.949212 30 H 5.464953 4.672398 5.419790 3.902204 2.674993 31 H 9.310435 4.981352 7.389461 8.661516 6.769772 32 H 9.254064 5.272926 7.629056 8.262986 6.173278 33 H 8.938748 5.107385 7.422524 7.855422 5.722549 34 H 7.446944 2.997058 5.110209 7.619713 6.483032 35 H 7.699109 3.589241 5.720639 7.437710 6.013266 36 H 6.096944 2.094751 4.011589 6.204531 5.246532 37 H 6.189388 2.439322 4.237538 6.196163 5.211873 38 H 7.411489 3.817423 5.775163 6.864748 5.370764 39 H 7.848615 3.648158 5.739873 7.748670 6.434149 40 H 1.078648 5.265866 3.465801 2.482903 4.663148 41 H 1.077803 4.528093 2.247816 3.616680 5.377438 42 H 1.079623 5.077616 3.202724 2.788293 4.820272 21 22 23 24 25 21 H 0.000000 22 H 3.940064 0.000000 23 H 3.686555 1.739734 0.000000 24 H 2.707236 1.747681 1.759476 0.000000 25 H 4.495527 2.702842 3.894172 3.822874 0.000000 26 H 3.569642 3.128168 4.312237 3.510876 1.749918 27 H 4.112789 3.993756 4.815645 4.546906 1.746227 28 H 4.833988 3.460705 3.299574 4.342751 2.911666 29 H 4.341454 4.513127 4.200477 4.878015 3.576558 30 H 4.206241 3.967205 3.049611 4.176748 4.159779 31 H 4.165631 6.590477 7.148275 6.120083 5.292788 32 H 3.996336 5.407397 6.159973 5.359691 3.675936 33 H 3.085901 5.088427 5.792571 4.575386 4.210738 34 H 4.273141 7.845753 7.716466 6.932234 7.138429 35 H 3.376691 7.022810 7.038181 5.929882 6.666645 36 H 3.244980 7.123219 6.720425 5.937079 7.031717 37 H 4.324837 6.739286 6.370275 6.368950 5.732555 38 H 4.336246 5.900336 5.934274 5.917095 4.333453 39 H 4.876782 7.257069 7.280848 6.987714 5.757165 40 H 6.644516 8.124186 6.499935 7.327739 9.184980 41 H 6.657947 8.906767 7.422202 7.943648 9.689432 42 H 6.352340 8.392994 6.817147 7.265203 9.642003 26 27 28 29 30 26 H 0.000000 27 H 1.758468 0.000000 28 H 4.161182 3.370611 0.000000 29 H 4.288861 3.111394 1.749428 0.000000 30 H 4.908818 4.269650 1.749603 1.754041 0.000000 31 H 3.893044 3.876181 6.722791 5.756929 6.805311 32 H 2.505776 2.198627 5.330403 4.593444 5.763634 33 H 2.572886 3.259062 5.946183 5.370062 6.099908 34 H 6.016927 5.728408 7.450334 6.056378 6.817304 35 H 5.280427 5.516295 7.414291 6.334607 6.863314 36 H 5.956422 5.940130 7.073003 5.849001 6.153473 37 H 5.466175 4.387893 4.957301 3.258478 4.305634 38 H 4.229969 2.848029 4.050592 2.524526 4.048664 39 H 5.229088 4.110073 5.766037 4.193513 5.555997 40 H 9.367599 9.020218 7.026017 6.486010 5.293738 41 H 9.630795 9.221790 7.768415 6.866436 6.035608 42 H 9.518892 9.417104 7.904805 7.303614 6.174571 31 32 33 34 35 31 H 0.000000 32 H 1.747026 0.000000 33 H 1.747825 1.754960 0.000000 34 H 3.058189 4.244851 4.011054 0.000000 35 H 2.675132 3.949522 3.011301 1.746521 0.000000 36 H 3.964188 4.861853 4.197497 1.755156 1.740722 37 H 4.416943 4.240470 4.914835 3.395438 4.419177 38 H 3.864009 3.071742 4.210720 4.179744 4.829242 39 H 3.300574 3.314706 4.304117 2.983680 4.093247 40 H 9.913485 9.685950 9.475716 8.235659 8.499241 41 H 9.464682 9.516866 9.287796 7.340669 7.806647 42 H 9.721017 9.757308 9.258940 7.832229 7.910388 36 37 38 39 40 36 H 0.000000 37 H 3.681610 0.000000 38 H 4.650034 1.751850 0.000000 39 H 4.012024 1.751804 1.748425 0.000000 40 H 6.946845 6.608457 7.700363 8.323168 0.000000 41 H 6.120639 6.114168 7.507046 7.760361 1.759633 42 H 6.339689 6.962619 8.170872 8.554041 1.774165 41 42 41 H 0.000000 42 H 1.768204 0.000000 Interatomic angles: C1-C2-N3=121.6311 C2-N3-C4=119.2796 N3-C4-C5=121.2988 C2-C1-C6=121.2043 C1-C6-C7=124.2535 C6-C7-Si8=109.4728 C7-Si8-C9=109.3163 C7-Si8-C10=114.4644 C9-Si8-C10=106.5912 C7-Si8-C11=109.1235 C9-Si8-C11=110.3455 C10-Si8-C11=106.9397 C6-C7-Si12=115.2166 Si8-C7-Si12=113.4114 C7-Si12-C13=112.4532 C7-Si12-C14=109.5905 C13-Si12-C14=103.4927 C7-Si12-C15=109.3553 C13-Si12-C15=110.1599 C14-Si12-C15=111.7115 C2-N3-C16=120.879 C4-N3-C16=119.8092 C2-C1-H17=117.3555 C6-C1-H17=121.4221 C1-C2-H18=121.4172 N3-C2-H18=116.9493 N3-C4-H19=116.75 C5-C4-H19=121.9487 C4-C5-H20=117.9113 C6-C7-H21=105.5337 Si8-C7-H21=105.387 Si12-C7-H21=107.0025 Si8-C9-H22=108.9771 Si8-C9-H23=113.8533 H22-C9-H23=106.2196 Si8-C9-H24=112.5723 H22-C9-H24=106.8649 H23-C9-H24=107.9413 Si8-C10-H25=106.835 Si8-C10-H26=113.639 H25-C10-H26=107.1755 Si8-C10-H27=113.5928 H25-C10-H27=106.8881 H26-C10-H27=108.2989 Si8-C11-H28=108.9437 Si8-C11-H29=111.7303 H28-C11-H29=107.033 Si8-C11-H30=114.0153 H28-C11-H30=107.1551 H29-C11-H30=107.643 Si12-C13-H31=107.6112 Si12-C13-H32=114.4262 H31-C13-H32=107.1942 Si12-C13-H33=112.4397 H31-C13-H33=106.8328 H32-C13-H33=107.9495 Si12-C14-H34=110.3363 Si12-C14-H35=108.5601 H34-C14-H35=106.6556 Si12-C14-H36=116.6007 H34-C14-H36=107.7086 H35-C14-H36=106.4894 Si12-C15-H37=113.9601 Si12-C15-H38=111.3167 H37-C15-H38=107.3089 Si12-C15-H39=109.7291 H37-C15-H39=107.299 H38-C15-H39=106.9072 N3-C16-H40=108.9008 N3-C16-H41=108.8289 H40-C16-H41=109.3699 N3-C16-H42=109.0426 H40-C16-H42=110.5772 H41-C16-H42=110.0875 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.585128 -1.231469 0.064454 2 6 0 -2.942555 -1.226222 0.230151 3 7 0 -3.670783 -0.120394 0.027242 4 6 0 -3.054429 1.011894 -0.360612 5 6 0 -1.704615 1.059248 -0.532446 6 6 0 -0.893516 -0.067897 -0.295659 7 6 0 0.605426 -0.018837 -0.615547 8 14 0 1.360041 1.675637 0.037653 9 6 0 0.995758 3.049955 -1.217758 10 6 0 3.222488 1.654165 0.284253 11 6 0 0.589305 2.092109 1.707962 12 14 0 1.619195 -1.576963 -0.064174 13 6 0 3.435213 -1.463428 -0.552144 14 6 0 1.000951 -3.106584 -1.008559 15 6 0 1.460339 -1.797643 1.800453 16 6 0 -5.158385 -0.141885 0.181351 17 1 0 -1.074411 -2.146892 0.244055 18 1 0 -3.472000 -2.108638 0.519330 19 1 0 -3.677207 1.863534 -0.534633 20 1 0 -1.276240 1.975663 -0.868356 21 1 0 0.670644 0.035726 -1.706858 22 1 0 1.807902 3.773337 -1.195968 23 1 0 0.086339 3.607866 -1.007511 24 1 0 0.932112 2.677394 -2.238220 25 1 0 3.512969 2.661059 0.581935 26 1 0 3.777837 1.413520 -0.616273 27 1 0 3.548089 0.985926 1.073872 28 1 0 1.046341 3.002883 2.090809 29 1 0 0.772512 1.311044 2.441806 30 1 0 -0.482249 2.263064 1.669865 31 1 0 3.816157 -2.479248 -0.642371 32 1 0 4.060308 -0.950070 0.166396 33 1 0 3.576161 -0.986948 -1.520057 34 1 0 1.176968 -4.008846 -0.424358 35 1 0 1.583137 -3.208178 -1.922454 36 1 0 -0.041645 -3.104688 -1.306431 37 1 0 0.436496 -1.916463 2.145200 38 1 0 1.886391 -0.952014 2.336576 39 1 0 2.012032 -2.681665 2.114067 40 1 0 -5.462571 0.718599 0.756259 41 1 0 -5.440837 -1.040174 0.705715 42 1 0 -5.614175 -0.124881 -0.797195 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5645816 0.3078001 0.2304503 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1424.2540790566 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65656823 A.U. after 10 cycles Convg = 0.4855D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000803191 -0.010597831 -0.001030564 2 6 -0.000002536 -0.000161939 -0.000041918 3 7 -0.000488114 0.000487664 0.000026649 4 6 -0.000033722 -0.000079540 -0.000068178 5 6 0.000241882 -0.000189372 0.000221565 6 6 0.002276231 0.019949651 0.001332984 7 6 0.000575253 -0.015661716 -0.000772909 8 14 -0.000136225 -0.000161038 0.000159792 9 6 -0.000022572 0.000167541 -0.000291127 10 6 0.000240381 -0.000126365 -0.000003060 11 6 0.000087286 0.000086906 0.000114959 12 14 -0.001363275 0.006703735 0.000144324 13 6 -0.000083042 -0.000044468 0.000016471 14 6 0.000040509 -0.000128747 -0.000104830 15 6 0.000051858 -0.000114793 -0.000372211 16 6 0.000315508 -0.000326736 -0.000000696 17 1 -0.000131413 0.000125640 -0.000270192 18 1 0.000034126 0.000041688 -0.000061221 19 1 0.000026526 0.000014787 0.000045888 20 1 -0.000273730 -0.000104029 0.000298503 21 1 0.000076664 0.000076594 -0.000120935 22 1 0.000004654 0.000071020 0.000000969 23 1 -0.000202020 -0.000156612 0.000285107 24 1 0.000058984 -0.000034360 -0.000134562 25 1 0.000044595 0.000056034 0.000015326 26 1 -0.000011054 -0.000069563 0.000045175 27 1 0.000220337 -0.000074017 0.000113205 28 1 -0.000034153 0.000000328 0.000012544 29 1 -0.000113100 -0.000032216 -0.000027474 30 1 0.000069731 -0.000048521 -0.000056611 31 1 -0.000068997 -0.000010932 0.000033013 32 1 -0.000160776 0.000159725 0.000090371 33 1 -0.000124913 0.000114485 0.000017281 34 1 0.000007106 0.000021170 -0.000023778 35 1 0.000093381 -0.000009465 0.000015830 36 1 -0.000162936 -0.000222002 0.000196149 37 1 -0.000065099 -0.000109382 0.000050061 38 1 -0.000173915 0.000146953 0.000078702 39 1 -0.000047425 0.000130587 0.000034409 40 1 0.000126453 -0.000026935 0.000059635 41 1 -0.000000550 0.000218053 -0.000044619 42 1 -0.000088708 -0.000081981 0.000015973 ------------------------------------------------------------------- Cartesian Forces: Max 0.019949651 RMS 0.002542258 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000452( 1) 3 N 2 0.000142( 2) 1 0.001944( 42) 4 C 3 -0.000279( 3) 2 0.001378( 43) 1 -0.001595( 82) 0 5 C 4 -0.000519( 4) 3 0.000260( 44) 2 -0.000631( 83) 0 6 C 1 0.000241( 5) 2 0.002743( 45) 3 -0.001545( 84) 0 7 C 6 -0.000297( 6) 1 -0.003183( 46) 2 -0.000870( 85) 0 8 Si 7 0.000261( 7) 6 -0.003424( 47) 1 -0.000976( 86) 0 9 C 8 -0.000134( 8) 7 -0.000238( 48) 6 -0.000087( 87) 0 10 C 8 -0.000149( 9) 7 0.002103( 49) 6 -0.000188( 88) 0 11 C 8 0.000017( 10) 7 -0.000038( 50) 6 -0.000098( 89) 0 12 Si 7 0.000823( 11) 6 -0.000945( 51) 1 0.023037( 90) 0 13 C 12 -0.000172( 12) 7 0.001557( 52) 6 -0.001269( 91) 0 14 C 12 -0.000208( 13) 7 0.000368( 53) 6 -0.001294( 92) 0 15 C 12 -0.000006( 14) 7 0.001514( 54) 6 -0.000204( 93) 0 16 C 3 0.000021( 15) 2 0.000871( 55) 1 0.000354( 94) 0 17 H 1 0.000241( 16) 2 0.000361( 56) 3 0.000224( 95) 0 18 H 2 -0.000061( 17) 1 -0.000070( 57) 6 -0.000072( 96) 0 19 H 4 0.000048( 18) 3 -0.000047( 58) 2 -0.000025( 97) 0 20 H 5 -0.000380( 19) 4 -0.000298( 59) 3 0.000167( 98) 0 21 H 7 0.000116( 20) 6 0.000214( 60) 1 0.000093( 99) 0 22 H 9 -0.000017( 21) 8 0.000095( 61) 7 0.000100( 100) 0 23 H 9 0.000183( 22) 8 -0.000657( 62) 7 -0.000197( 101) 0 24 H 9 -0.000032( 23) 8 0.000072( 63) 7 -0.000272( 102) 0 25 H 10 0.000003( 24) 8 -0.000070( 64) 7 -0.000128( 103) 0 26 H 10 -0.000082( 25) 8 0.000015( 65) 7 -0.000023( 104) 0 27 H 10 -0.000155( 26) 8 -0.000102( 66) 7 -0.000377( 105) 0 28 H 11 -0.000029( 27) 8 0.000034( 67) 7 -0.000028( 106) 0 29 H 11 0.000116( 28) 8 -0.000066( 68) 7 -0.000004( 107) 0 30 H 11 -0.000048( 29) 8 0.000072( 69) 7 -0.000156( 108) 0 31 H 13 0.000047( 30) 12 -0.000118( 70) 7 -0.000044( 109) 0 32 H 13 -0.000221( 31) 12 0.000012( 71) 7 0.000193( 110) 0 33 H 13 -0.000001( 32) 12 -0.000034( 72) 7 -0.000322( 111) 0 34 H 14 -0.000011( 33) 12 0.000018( 73) 7 -0.000057( 112) 0 35 H 14 -0.000007( 34) 12 -0.000131( 74) 7 -0.000137( 113) 0 36 H 14 0.000081( 35) 12 -0.000092( 75) 7 -0.000596( 114) 0 37 H 15 0.000077( 36) 12 0.000229( 76) 7 0.000033( 115) 0 38 H 15 -0.000238( 37) 12 0.000070( 77) 7 -0.000023( 116) 0 39 H 15 0.000008( 38) 12 -0.000213( 78) 7 -0.000191( 117) 0 40 H 16 0.000121( 39) 3 0.000039( 79) 2 0.000141( 118) 0 41 H 16 -0.000063( 40) 3 -0.000042( 80) 2 -0.000410( 119) 0 42 H 16 -0.000093( 41) 3 0.000098( 81) 2 0.000120( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.023036803 RMS 0.002220050 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 43 out of a maximum of 130 on scan point 19 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 38 39 41 42 43 Eigenvalues --- -0.00674 -0.00044 0.00342 0.00535 0.00680 Eigenvalues --- 0.00985 0.01613 0.02960 0.03660 0.04197 Eigenvalues --- 0.05281 0.07254 0.07770 0.07842 0.07920 Eigenvalues --- 0.08198 0.08265 0.08327 0.08374 0.08561 Eigenvalues --- 0.09031 0.09215 0.09431 0.09635 0.10068 Eigenvalues --- 0.10559 0.11681 0.13092 0.13923 0.15892 Eigenvalues --- 0.17162 0.17792 0.18310 0.18431 0.18754 Eigenvalues --- 0.18915 0.19584 0.19823 0.20018 0.20173 Eigenvalues --- 0.20671 0.21770 0.22016 0.22575 0.23085 Eigenvalues --- 0.23268 0.24495 0.26803 0.28434 0.29490 Eigenvalues --- 0.30024 0.30204 0.30352 0.30722 0.31223 Eigenvalues --- 0.31698 0.31753 0.31939 0.32399 0.32611 Eigenvalues --- 0.33131 0.33310 0.33377 0.33721 0.33922 Eigenvalues --- 0.34141 0.34248 0.34705 0.35116 0.35160 Eigenvalues --- 0.35596 0.36404 0.36558 0.37390 0.37618 Eigenvalues --- 0.38121 0.38373 0.38412 0.38424 0.38461 Eigenvalues --- 0.38491 0.38515 0.38542 0.38605 0.38638 Eigenvalues --- 0.38694 0.38844 0.39130 0.39289 0.39297 Eigenvalues --- 0.39520 0.39997 0.40197 0.40622 0.40818 Eigenvalues --- 0.41168 0.41243 0.41288 0.41320 0.41611 Eigenvalues --- 0.43153 0.44040 0.46127 0.47273 0.49122 Eigenvalues --- 0.51308 0.51786 0.53957 0.56255 0.57704 Eigenvalues --- 0.61618 0.68787 0.73739 0.78712 0.83795 Eigenvalues --- 1.13993 2.15363 3.50348 24.157621000.00000 RFO step: Lambda=-6.74005238D-03. Quartic linear search produced a step of 0.00709. Maximum step size ( 0.071) exceeded in Quadratic search. -- Step size scaled by 0.002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.58422 0.00045 0.00000 0.00025 0.00025 2.58447 r2 2.53135 0.00014 0.00000 -0.00034 -0.00034 2.53100 r3 2.54405 -0.00028 0.00000 0.00029 0.00030 2.54435 r4 2.57292 -0.00052 0.00000 -0.00023 -0.00023 2.57269 r5 2.64690 0.00024 0.00000 -0.00017 -0.00017 2.64673 r6 2.89786 -0.00030 0.00000 0.00006 0.00005 2.89791 r7 3.71626 0.00026 0.00000 0.00091 0.00092 3.71718 r8 3.58426 -0.00013 0.00000 0.00004 0.00004 3.58430 r9 3.55046 -0.00015 0.00000 -0.00042 -0.00042 3.55004 r10 3.56423 0.00002 0.00000 0.00008 0.00008 3.56431 r11 3.66407 0.00082 0.00000 -0.00058 -0.00058 3.66349 r12 3.55998 -0.00017 0.00000 0.00026 0.00026 3.56024 r13 3.59238 -0.00021 0.00000 0.00034 0.00033 3.59272 r14 3.56090 -0.00001 0.00000 -0.00012 -0.00012 3.56078 r15 2.82650 0.00002 0.00000 -0.00003 -0.00003 2.82646 r16 2.00977 0.00024 0.00000 -0.00003 -0.00003 2.00974 r17 2.01997 -0.00006 0.00000 -0.00008 -0.00008 2.01989 r18 2.02070 0.00005 0.00000 0.00009 0.00009 2.02080 r19 2.01427 -0.00038 0.00000 -0.00016 -0.00016 2.01411 r20 2.06853 0.00012 0.00000 0.00030 0.00030 2.06883 r21 2.05567 -0.00002 0.00000 -0.00004 -0.00004 2.05563 r22 2.05495 0.00018 0.00000 0.00018 0.00018 2.05513 r23 2.05641 -0.00003 0.00000 -0.00015 -0.00015 2.05627 r24 2.05870 0.00000 0.00000 0.00005 0.00005 2.05875 r25 2.05039 -0.00008 0.00000 -0.00041 -0.00041 2.04999 r26 2.04934 -0.00015 0.00000 0.00037 0.00038 2.04971 r27 2.05708 -0.00003 0.00000 0.00002 0.00002 2.05710 r28 2.05464 0.00012 0.00000 0.00015 0.00015 2.05479 r29 2.05182 -0.00005 0.00000 0.00009 0.00009 2.05191 r30 2.05724 0.00005 0.00000 -0.00004 -0.00004 2.05721 r31 2.04456 -0.00022 0.00000 -0.00032 -0.00032 2.04424 r32 2.05603 0.00000 0.00000 0.00024 0.00024 2.05628 r33 2.05828 -0.00001 0.00000 0.00007 0.00006 2.05835 r34 2.05665 -0.00001 0.00000 -0.00012 -0.00012 2.05653 r35 2.04906 0.00008 0.00000 0.00007 0.00007 2.04913 r36 2.05383 0.00008 0.00000 -0.00001 -0.00001 2.05382 r37 2.05628 -0.00024 0.00000 0.00009 0.00009 2.05636 r38 2.05643 0.00001 0.00000 -0.00003 -0.00003 2.05640 r39 2.03835 0.00012 0.00000 0.00012 0.00012 2.03847 r40 2.03675 -0.00006 0.00000 -0.00004 -0.00004 2.03671 r41 2.04019 -0.00009 0.00000 -0.00006 -0.00006 2.04013 a1 2.12286 0.00194 0.00000 0.00000 0.00000 2.12287 a2 2.08182 0.00138 0.00000 -0.00004 -0.00004 2.08178 a3 2.11706 0.00026 0.00000 0.00009 0.00009 2.11715 a4 2.11541 0.00274 0.00000 0.00008 0.00008 2.11549 a5 2.16863 -0.00318 0.00000 -0.00011 -0.00011 2.16852 a6 1.91066 -0.00342 0.00001 -0.00212 -0.00211 1.90855 a7 1.90793 -0.00024 0.00000 0.00128 0.00128 1.90921 a8 1.99778 0.00210 -0.00002 0.00256 0.00254 2.00032 a9 1.90456 -0.00004 0.00000 -0.00112 -0.00112 1.90345 a10 2.01091 -0.00095 0.00001 0.00056 0.00058 2.01148 a11 1.96268 0.00156 -0.00001 -0.00030 -0.00031 1.96237 a12 1.91271 0.00037 0.00001 -0.00032 -0.00031 1.91241 a13 1.90861 0.00151 0.00001 -0.00100 -0.00100 1.90761 a14 2.10974 0.00087 0.00001 0.00144 0.00145 2.11119 a15 2.04824 0.00036 0.00000 -0.00024 -0.00024 2.04800 a16 2.11913 -0.00007 0.00000 -0.00023 -0.00023 2.11890 a17 2.03767 -0.00005 0.00000 -0.00025 -0.00026 2.03741 a18 2.05794 -0.00030 0.00000 -0.00021 -0.00020 2.05774 a19 1.84191 0.00021 0.00000 -0.00067 -0.00067 1.84124 a20 1.90201 0.00009 0.00000 0.00031 0.00031 1.90232 a21 1.98711 -0.00066 0.00000 -0.00087 -0.00087 1.98625 a22 1.96476 0.00007 -0.00001 0.00042 0.00041 1.96517 a23 1.86462 -0.00007 0.00001 -0.00037 -0.00037 1.86426 a24 1.98337 0.00002 -0.00001 0.00026 0.00025 1.98362 a25 1.98257 -0.00010 0.00000 -0.00030 -0.00030 1.98227 a26 1.90143 0.00003 0.00000 -0.00019 -0.00019 1.90124 a27 1.95006 -0.00007 0.00001 -0.00019 -0.00019 1.94987 a28 1.98994 0.00007 -0.00001 0.00036 0.00035 1.99029 a29 1.87817 -0.00012 0.00000 0.00101 0.00101 1.87918 a30 1.99711 0.00001 0.00001 0.00096 0.00097 1.99808 a31 1.96244 -0.00003 0.00000 -0.00172 -0.00172 1.96072 a32 1.92573 0.00002 0.00000 0.00123 0.00123 1.92696 a33 1.89473 -0.00013 0.00000 -0.00024 -0.00024 1.89449 a34 2.03507 -0.00009 0.00001 -0.00088 -0.00088 2.03419 a35 1.98898 0.00023 -0.00001 -0.00042 -0.00043 1.98855 a36 1.94284 0.00007 0.00001 -0.00140 -0.00138 1.94146 a37 1.91513 -0.00021 0.00000 0.00151 0.00151 1.91664 a38 1.90068 0.00004 0.00000 0.00008 0.00008 1.90076 a39 1.89942 -0.00004 0.00000 -0.00003 -0.00003 1.89939 a40 1.90315 0.00010 0.00000 -0.00009 -0.00009 1.90306 d1 0.01017 -0.00160 0.00000 -0.00056 -0.00056 0.00961 d2 -0.01601 -0.00063 0.00000 0.00051 0.00051 -0.01550 d3 0.02632 -0.00154 0.00000 -0.00044 -0.00044 0.02588 d4 3.23623 -0.00087 0.00000 -0.00239 -0.00239 3.23383 d6 4.86670 -0.00009 0.00000 0.00072 0.00072 4.86742 d7 2.78164 -0.00019 0.00001 -0.00059 -0.00058 2.78106 d8 0.69121 -0.00010 0.00000 0.00195 0.00195 0.69316 d10 3.10373 -0.00127 0.00001 -0.00797 -0.00796 3.09577 d11 1.10494 -0.00129 0.00001 -0.00532 -0.00531 1.09963 d12 5.24546 -0.00020 0.00000 -0.00416 -0.00415 5.24131 d13 3.11565 0.00035 0.00003 0.00126 0.00129 3.11694 d14 3.14130 0.00022 0.00000 0.00001 0.00002 3.14131 d15 3.15798 -0.00007 0.00000 -0.00071 -0.00071 3.15727 d16 3.11557 -0.00002 0.00000 0.00099 0.00099 3.11657 d17 3.11081 0.00017 0.00000 0.00067 0.00067 3.11148 d18 8.07736 0.00009 0.00001 0.00097 0.00098 8.07834 d19 3.69641 0.00010 -0.00008 0.00810 0.00801 3.70442 d20 1.63063 -0.00020 -0.00009 0.00838 0.00829 1.63892 d21 5.76238 -0.00027 -0.00009 0.00886 0.00877 5.77116 d22 3.07917 -0.00013 0.00000 0.00293 0.00293 3.08210 d23 1.01997 -0.00002 0.00000 0.00310 0.00309 1.02306 d24 5.13174 -0.00038 0.00000 0.00278 0.00278 5.13452 d25 3.09085 -0.00003 -0.00009 -0.00109 -0.00118 3.08966 d26 1.03055 0.00000 -0.00010 -0.00106 -0.00115 1.02940 d27 5.17870 -0.00016 -0.00010 -0.00120 -0.00130 5.17740 d28 3.59031 -0.00004 -0.00008 -0.00461 -0.00469 3.58562 d29 1.51337 0.00019 -0.00008 -0.00578 -0.00586 1.50752 d30 5.63888 -0.00032 -0.00009 -0.00479 -0.00488 5.63400 d31 3.61516 -0.00006 -0.00001 0.03280 0.03279 3.64795 d32 1.58109 -0.00014 -0.00001 0.03203 0.03202 1.61310 d33 5.76641 -0.00060 -0.00001 0.03360 0.03359 5.80000 d34 1.02294 0.00003 0.00008 -0.01342 -0.01334 1.00959 d35 -1.09811 -0.00002 0.00008 -0.01204 -0.01196 -1.11007 d36 3.12319 -0.00019 0.00007 -0.01242 -0.01235 3.11083 d37 -3.94300 0.00014 -0.00023 -0.01659 -0.01682 -3.95982 d38 0.26058 -0.00041 -0.00024 -0.01711 -0.01735 0.24323 d39 -1.83564 0.00012 -0.00023 -0.01625 -0.01648 -1.85212 d5 10.04921 -0.00098 0.00001 -0.00442 -0.00441 10.04480 d9 6.02139 0.02304 0.00000 0.00000 0.00000 6.02139 Item Value Threshold Converged? Maximum Force 0.003424 0.002500 NO RMS Force 0.000714 0.001667 YES Maximum Displacement 0.033589 0.010000 NO RMS Displacement 0.006491 0.006667 YES Predicted change in Energy=-2.943036D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.367644( 1) 3 3 N 2 1.339350( 2) 1 121.631( 42) 4 4 C 3 1.346412( 3) 2 119.277( 43) 1 0.550( 82) 0 5 5 C 4 1.361409( 4) 3 121.304( 44) 2 -0.888( 83) 0 6 6 C 1 1.400591( 5) 2 121.209( 45) 3 1.483( 84) 0 7 7 C 6 1.533508( 6) 1 124.247( 46) 2 185.285( 85) 0 8 8 Si 7 1.967045( 7) 6 109.352( 47) 1 575.525( 86) 0 9 9 C 8 1.896729( 8) 7 109.390( 48) 6 278.883( 87) 0 10 10 C 8 1.878601( 9) 7 114.610( 49) 6 159.343( 88) 0 11 11 C 8 1.886151( 10) 7 109.059( 50) 6 39.715( 89) 0 12 12 Si 7 1.938635( 11) 6 115.250( 51) 1 345.000( 90) 0 13 13 C 12 1.883996( 12) 7 112.435( 52) 6 177.375( 91) 0 14 14 C 12 1.901184( 13) 7 109.573( 53) 6 63.004( 92) 0 15 15 C 12 1.884283( 14) 7 109.298( 54) 6 300.305( 93) 0 16 16 C 3 1.495700( 15) 2 120.962( 55) 1 178.588( 94) 0 17 17 H 1 1.063510( 16) 2 117.342( 56) 3 179.984( 95) 0 18 18 H 2 1.068881( 17) 1 121.404( 57) 6 180.898( 96) 0 19 19 H 4 1.069360( 18) 3 116.735( 58) 2 178.566( 97) 0 20 20 H 5 1.065823( 19) 4 117.900( 59) 3 178.275( 98) 0 21 21 H 7 1.094776( 20) 6 105.495( 60) 1 462.855( 99) 0 22 22 H 9 1.087790( 21) 8 108.995( 61) 7 212.248(100) 0 23 23 H 9 1.087530( 22) 8 113.804( 62) 7 93.903(101) 0 24 24 H 9 1.088130( 23) 8 112.596( 63) 7 330.663(102) 0 25 25 H 10 1.089445( 24) 8 106.814( 64) 7 176.591(103) 0 26 26 H 10 1.084806( 25) 8 113.653( 65) 7 58.617(104) 0 27 27 H 10 1.084661( 26) 8 113.575( 66) 7 294.186(105) 0 28 28 H 11 1.088569( 27) 8 108.933( 67) 7 177.025(106) 0 29 29 H 11 1.087349( 28) 8 111.720( 68) 7 58.980(107) 0 30 30 H 11 1.085824( 29) 8 114.035( 69) 7 296.643(108) 0 31 31 H 13 1.088627( 30) 12 107.669( 70) 7 205.441(109) 0 32 32 H 13 1.081764( 31) 12 114.482( 71) 7 86.374(110) 0 33 33 H 13 1.088135( 32) 12 112.341( 72) 7 322.805(111) 0 34 34 H 14 1.089231( 33) 12 110.407( 73) 7 209.012(112) 0 35 35 H 14 1.088270( 34) 12 108.546( 74) 7 92.424(113) 0 36 36 H 14 1.084351( 35) 12 116.550( 75) 7 332.316(114) 0 37 37 H 15 1.086833( 36) 12 113.936( 76) 7 57.845(115) 0 38 38 H 15 1.088181( 37) 12 111.237( 77) 7 -63.603(116) 0 39 39 H 15 1.088200( 38) 12 109.816( 78) 7 178.237(117) 0 40 40 H 16 1.078711( 39) 3 108.905( 79) 2 -226.881(118) 0 41 41 H 16 1.077780( 40) 3 108.827( 80) 2 13.936(119) 0 42 42 H 16 1.079590( 41) 3 109.037( 81) 2 -106.119(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.367644 3 7 0 1.140378 0.000000 2.070066 4 6 0 2.316901 0.011281 1.415475 5 6 0 2.369583 0.004644 0.055102 6 6 0 1.197504 -0.030996 -0.725726 7 6 0 1.284574 0.083552 -2.252469 8 14 0 2.746280 -1.057115 -2.909402 9 6 0 4.398079 -0.149848 -2.694911 10 6 0 2.622085 -1.519109 -4.726069 11 6 0 2.752190 -2.672470 -1.935666 12 14 0 -0.388170 -0.174381 -3.197829 13 6 0 -0.206357 0.060978 -5.058203 14 6 0 -1.617700 1.187556 -2.699952 15 6 0 -1.060300 -1.892949 -2.816661 16 6 0 1.123117 0.031613 3.565332 17 1 0 -0.944697 -0.000264 -0.488469 18 1 0 -0.912256 0.009306 1.924608 19 1 0 3.201367 0.034724 2.016061 20 1 0 3.329261 0.042592 -0.407021 21 1 0 1.610456 1.109736 -2.450667 22 1 0 5.070289 -0.443609 -3.498108 23 1 0 4.912036 -0.387456 -1.766411 24 1 0 4.291561 0.931566 -2.751692 25 1 0 3.516292 -2.092823 -4.967183 26 1 0 2.601301 -0.663284 -5.392354 27 1 0 1.770742 -2.150696 -4.955857 28 1 0 3.527518 -3.323332 -2.335951 29 1 0 1.808585 -3.204059 -2.032367 30 1 0 2.953408 -2.549236 -0.875789 31 1 0 -1.178895 0.352545 -5.450972 32 1 0 0.101915 -0.826570 -5.594337 33 1 0 0.487327 0.861241 -5.308039 34 1 0 -2.640860 0.821714 -2.775646 35 1 0 -1.527424 2.010483 -3.406333 36 1 0 -1.492487 1.615921 -1.711701 37 1 0 -1.220585 -2.078897 -1.757918 38 1 0 -0.390934 -2.668361 -3.183845 39 1 0 -2.015310 -2.035226 -3.318551 40 1 0 1.806890 -0.714535 3.938609 41 1 0 0.125988 -0.194085 3.906511 42 1 0 1.415015 1.015590 3.900145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367644 0.000000 3 N 2.363395 1.339350 0.000000 4 C 2.715093 2.317423 1.346412 0.000000 5 C 2.370228 2.708821 2.360307 1.361409 0.000000 6 C 1.400591 2.411882 2.796548 2.416522 1.408805 7 C 2.594365 3.842178 4.325747 3.811133 2.551148 8 Si 4.138135 5.191596 5.337744 4.475533 3.171359 9 C 5.160242 5.989149 5.774087 4.610047 3.420707 10 C 5.614156 6.805613 7.119733 6.336702 5.024458 11 C 4.296912 5.062461 5.077985 4.315338 3.358048 12 Si 3.226018 4.585262 5.487949 5.351117 4.268350 13 C 5.062777 6.429449 7.254628 6.948223 5.725777 14 C 3.364073 4.535701 5.636520 5.813902 4.988791 15 C 3.555429 4.713375 5.683867 5.739561 4.859216 16 C 3.738179 2.468243 1.495700 2.459150 3.725066 17 H 1.063510 2.082693 3.300551 3.776660 3.358563 18 H 2.129886 1.068881 2.057803 3.269049 3.776975 19 H 3.783445 3.266558 2.061989 1.069360 2.130288 20 H 3.354319 3.772960 3.305901 2.085029 1.065823 21 H 3.135419 4.290057 4.678624 4.080775 2.841898 22 H 6.175871 7.041318 6.829755 5.650785 4.485537 23 H 5.234351 5.839565 5.393893 4.125302 3.152098 24 H 5.182386 6.021150 5.834991 4.702285 3.525802 25 H 6.435614 7.541502 7.716719 6.826721 5.562163 26 H 6.023636 7.273534 7.632952 6.847077 5.493141 27 H 5.685203 6.909970 7.374717 6.750282 5.487605 28 H 5.380017 6.099552 6.012983 5.163181 4.258330 29 H 4.203271 5.009695 5.248090 4.741773 3.868852 30 H 3.998528 4.500469 4.296946 3.494464 2.780236 31 H 5.588128 6.928752 7.878409 7.712662 6.559694 32 H 5.655989 7.011618 7.778476 7.399028 6.144053 33 H 5.399491 6.748628 7.456853 7.019645 5.748037 34 H 3.918362 4.981587 6.201121 6.542300 5.812510 35 H 4.240067 5.400548 6.414839 6.482706 5.584943 36 H 2.787227 3.784321 4.883128 5.183197 4.542399 37 H 2.983608 3.947250 4.954737 5.191635 4.529624 38 H 4.172511 5.290467 6.088403 5.972152 5.025554 39 H 4.383651 5.492180 6.567930 6.735521 5.896600 40 H 4.391817 3.222619 2.108614 2.674533 3.989420 41 H 3.913358 2.549389 2.106937 3.323784 4.461677 42 H 4.271396 3.073638 2.110933 2.827653 4.088712 6 7 8 9 10 6 C 0.000000 7 C 1.533508 0.000000 8 Si 2.867066 1.967045 0.000000 9 C 3.759720 3.153434 1.896729 0.000000 10 C 4.499628 3.236689 1.878601 3.025663 0.000000 11 C 3.295207 3.138458 1.886151 3.106288 3.022171 12 Si 2.940445 1.938635 3.269125 4.812661 3.633929 13 C 4.555177 3.177346 3.819102 5.179810 3.256850 14 C 3.647988 3.137238 4.911898 6.162652 5.422819 15 C 3.596743 3.118221 3.898367 5.731241 4.164799 16 C 4.292159 5.820273 6.763295 7.067457 8.567320 17 H 2.155518 2.844006 4.538850 5.782388 5.743350 18 H 3.387770 4.720122 6.155468 7.040238 7.684993 19 H 3.396642 4.679404 5.065511 4.864097 6.943074 20 H 2.156704 2.754650 2.794840 2.532557 4.646846 21 H 2.108843 1.094776 2.489132 3.068721 3.621004 22 H 4.780671 4.020093 2.474669 1.087790 2.942497 23 H 3.873995 3.690065 2.538774 1.087530 3.909487 24 H 3.821551 3.163909 2.523415 1.088130 3.562461 25 H 5.255270 4.133624 2.429006 3.117037 1.089445 26 H 4.914047 3.485744 2.518169 3.281499 1.084806 27 H 4.766103 3.540696 2.517056 4.002271 1.084661 28 H 4.342956 4.079783 2.464735 3.310246 3.128529 29 H 3.485550 3.336378 2.501565 4.058651 3.279767 30 H 3.073638 3.407613 2.530792 3.339661 3.999448 31 H 5.303049 4.046166 4.884027 6.241067 4.298374 32 H 5.053377 3.659930 3.775538 5.227012 2.754044 33 H 4.722079 3.252216 3.812665 4.810896 3.249915 34 H 4.434222 4.028353 5.706940 7.106132 6.081298 35 H 4.333419 3.598861 5.284094 6.347026 5.605190 36 H 3.304623 3.217554 5.152354 6.227633 5.987030 37 H 3.332638 3.346131 4.255111 6.014032 4.887678 38 H 3.939693 3.353777 3.537448 5.432919 3.574565 39 H 4.589320 4.063863 4.878200 6.713802 4.873696 40 H 4.753378 6.264121 6.920626 7.143999 8.740053 41 H 4.757348 6.273152 7.353055 7.863300 9.083371 42 H 4.747772 6.224176 7.241430 7.331554 9.071565 11 12 13 14 15 11 C 0.000000 12 Si 4.206585 0.000000 13 C 5.096565 1.883996 0.000000 14 C 5.880465 1.901184 2.970254 0.000000 15 C 3.989848 1.884283 3.093793 3.132702 0.000000 16 C 6.342470 6.933020 8.725464 6.935566 7.014349 17 H 4.785607 2.771402 4.629402 2.598944 3.002682 18 H 5.960017 5.152453 7.018590 4.824156 5.110785 19 H 4.811113 6.333494 7.852291 6.840556 6.725543 20 H 3.168805 4.653490 5.842467 5.571436 5.368512 21 H 3.984202 2.490324 3.346632 3.238702 4.035220 22 H 3.575280 5.473337 5.525531 6.930148 6.336329 23 H 3.148789 5.494228 6.102044 6.781565 6.248066 24 H 4.003079 4.829290 5.129248 5.915030 6.051819 25 H 3.179612 4.696366 4.301775 6.500700 5.060621 26 H 4.001036 3.740575 2.918760 5.336160 4.642584 27 H 3.218235 3.414291 2.968316 5.264463 3.557722 28 H 1.088569 5.098170 5.727655 6.852290 4.829612 29 H 1.087349 3.919563 4.886322 5.609935 3.250327 30 H 1.085824 4.711469 5.855759 6.179499 4.506390 31 H 6.079599 2.445312 1.088627 2.908247 3.463509 32 H 4.880284 2.531557 1.081764 3.923167 3.194274 33 H 5.384200 2.508385 1.088135 3.367453 4.023390 34 H 6.480731 2.499011 3.422804 1.089231 3.141536 35 H 6.512143 2.472854 2.876537 1.088270 3.975261 36 H 6.038024 2.575515 3.907819 1.084351 3.704037 37 H 4.020805 2.528525 4.061970 3.422695 1.086833 38 H 3.381892 2.494021 3.316109 4.075194 1.088181 39 H 5.004748 2.474854 3.269979 3.305613 1.088200 40 H 6.263722 7.485907 9.251876 7.708195 7.432571 41 H 6.868068 7.122948 8.974497 6.970992 7.035230 42 H 7.031822 7.419484 9.153804 7.265551 7.726725 16 17 18 19 20 16 C 0.000000 17 H 4.550843 0.000000 18 H 2.614425 2.413314 0.000000 19 H 2.592175 4.843938 4.114718 0.000000 20 H 4.543873 4.274948 4.840255 2.426468 0.000000 21 H 6.131239 3.407510 5.168951 4.861924 2.875687 22 H 8.105442 6.740514 8.087140 5.841894 3.580836 23 H 6.554312 6.007027 6.906767 4.172735 2.130272 24 H 7.124166 5.780041 7.056774 4.972355 2.685848 25 H 9.112866 6.658686 8.457409 7.306937 5.038854 26 H 9.105386 6.087839 8.144655 7.465381 5.087409 27 H 8.820009 5.652921 7.694471 7.445158 5.285016 28 H 7.201523 5.869981 6.997888 5.506625 3.884523 29 H 6.501820 4.497608 5.778091 5.368362 3.936361 30 H 5.452917 4.673596 5.415877 3.886017 2.660560 31 H 9.311069 4.980538 7.388375 8.662810 6.772073 32 H 9.256288 5.277126 7.632939 8.262359 6.170854 33 H 8.934720 5.101092 7.415916 7.854399 5.724224 34 H 7.416184 2.963747 5.073506 7.596803 6.469911 35 H 7.716567 3.591184 5.727309 7.461061 6.037868 36 H 6.099057 2.099624 4.017539 6.199084 5.237060 37 H 6.187421 2.451190 4.244603 6.185787 5.198724 38 H 7.425201 3.832812 5.791198 6.873886 5.375859 39 H 7.842792 3.646457 5.734767 7.743157 6.431078 40 H 1.078711 5.261220 3.460333 2.490411 4.666408 41 H 1.077780 4.527668 2.246610 3.617197 5.378060 42 H 1.079590 5.085286 3.214273 2.775414 4.812769 21 22 23 24 25 21 H 0.000000 22 H 3.934521 0.000000 23 H 3.689203 1.739820 0.000000 24 H 2.703828 1.747759 1.759428 0.000000 25 H 4.496826 2.700554 3.886041 3.828364 0.000000 26 H 3.574758 3.119668 4.308485 3.517617 1.749732 27 H 4.114861 3.990762 4.811373 4.551177 1.746546 28 H 4.831188 3.467500 3.295548 4.342898 2.904765 29 H 4.338554 4.517432 4.199452 4.877089 3.572710 30 H 4.203788 3.973840 3.050037 4.174404 4.155075 31 H 4.166011 6.595441 7.157027 6.127583 5.315888 32 H 3.988437 5.406068 6.163043 5.359553 3.695226 33 H 3.080218 5.097256 5.803483 4.583890 4.244680 34 H 4.273436 7.847598 7.715367 6.933332 7.155968 35 H 3.401608 7.039944 7.064425 5.954260 6.686737 36 H 3.229636 7.106542 6.710769 5.916513 7.031416 37 H 4.319962 6.728858 6.361611 6.358792 5.721677 38 H 4.337872 5.905357 5.944169 5.922161 4.333354 39 H 4.877518 7.264378 7.287826 6.992839 5.772341 40 H 6.647511 8.125758 6.503551 7.324163 9.172506 41 H 6.657125 8.907118 7.424668 7.934151 9.687198 42 H 6.354517 8.380003 6.804965 7.247656 9.628453 26 27 28 29 30 26 H 0.000000 27 H 1.758622 0.000000 28 H 4.156361 3.365300 0.000000 29 H 4.286426 3.107700 1.749606 0.000000 30 H 4.907153 4.266671 1.749543 1.754162 0.000000 31 H 3.914745 3.900220 6.735410 5.767263 6.813850 32 H 2.512845 2.223949 5.346555 4.610077 5.776096 33 H 2.607713 3.292863 5.965460 5.385389 6.112098 34 H 6.044223 5.748980 7.444704 6.046227 6.802102 35 H 5.304685 5.531215 7.426153 6.340992 6.875503 36 H 5.958278 5.946479 7.070103 5.850820 6.149248 37 H 5.460760 4.379499 4.942391 3.243021 4.292038 38 H 4.225082 2.842683 4.062287 2.539834 4.065210 39 H 5.243660 4.126535 5.774743 4.200310 5.560526 40 H 9.364860 9.009739 7.009742 6.469179 5.278168 41 H 9.634117 9.223617 7.767298 6.867411 6.034189 42 H 9.517166 9.411731 7.885291 7.290749 6.155013 31 32 33 34 35 31 H 0.000000 32 H 1.746808 0.000000 33 H 1.747999 1.754769 0.000000 34 H 3.084612 4.264349 4.024939 0.000000 35 H 2.655331 3.935858 2.999412 1.746618 0.000000 36 H 3.959370 4.856206 4.174069 1.755421 1.740310 37 H 4.421798 4.246815 4.915764 3.386221 4.419779 38 H 3.858318 3.073364 4.212082 4.172460 4.820031 39 H 3.308815 3.335070 4.314020 2.974587 4.075966 40 H 9.910490 9.684862 9.472319 8.199009 8.514197 41 H 9.463826 9.521907 9.281821 7.303322 7.814830 42 H 9.726839 9.760275 9.256084 7.813699 7.939294 36 37 38 39 40 36 H 0.000000 37 H 3.705097 0.000000 38 H 4.662156 1.751873 0.000000 39 H 4.023206 1.751876 1.748600 0.000000 40 H 6.945712 6.593748 7.705661 8.307816 0.000000 41 H 6.120448 6.119765 7.527443 7.757350 1.759923 42 H 6.348762 6.966772 8.186322 8.554775 1.774367 41 42 41 H 0.000000 42 H 1.767752 0.000000 Interatomic angles: C1-C2-N3=121.6312 C2-N3-C4=119.2771 N3-C4-C5=121.3039 C2-C1-C6=121.2087 C1-C6-C7=124.2471 C6-C7-Si8=109.3521 C7-Si8-C9=109.3898 C7-Si8-C10=114.6101 C9-Si8-C10=106.5328 C7-Si8-C11=109.0594 C9-Si8-C11=110.3985 C10-Si8-C11=106.7877 C6-C7-Si12=115.2495 Si8-C7-Si12=113.6512 C7-Si12-C13=112.4352 C7-Si12-C14=109.5728 C13-Si12-C14=103.3861 C7-Si12-C15=109.2981 C13-Si12-C15=110.372 C14-Si12-C15=111.6971 C2-N3-C16=120.9622 C4-N3-C16=119.7318 C2-C1-H17=117.3419 C6-C1-H17=121.432 C1-C2-H18=121.4042 N3-C2-H18=116.9622 N3-C4-H19=116.7353 C5-C4-H19=121.9585 C4-C5-H20=117.8995 C6-C7-H21=105.4953 Si8-C7-H21=105.1827 Si12-C7-H21=107.054 Si8-C9-H22=108.995 Si8-C9-H23=113.8037 H22-C9-H23=106.2219 Si8-C9-H24=112.5959 H22-C9-H24=106.8788 H23-C9-H24=107.9357 Si8-C10-H25=106.814 Si8-C10-H26=113.6533 H25-C10-H26=107.1723 Si8-C10-H27=113.5755 H25-C10-H27=106.9003 H26-C10-H27=108.3139 Si8-C11-H28=108.9329 Si8-C11-H29=111.7196 H28-C11-H29=107.0424 Si8-C11-H30=114.0353 H28-C11-H30=107.1455 H29-C11-H30=107.6444 Si12-C13-H31=107.6689 Si12-C13-H32=114.4816 H31-C13-H32=107.1884 Si12-C13-H33=112.341 H31-C13-H33=106.8403 H32-C13-H33=107.9353 Si12-C14-H34=110.4069 Si12-C14-H35=108.5463 H34-C14-H35=106.6661 Si12-C14-H36=116.5503 H34-C14-H36=107.7273 H35-C14-H36=106.4548 Si12-C15-H37=113.9357 Si12-C15-H38=111.2375 H37-C15-H38=107.3081 Si12-C15-H39=109.8156 H37-C15-H39=107.307 H38-C15-H39=106.9204 N3-C16-H40=108.9053 N3-C16-H41=108.8272 H40-C16-H41=109.3935 N3-C16-H42=109.0373 H40-C16-H42=110.5937 H41-C16-H42=110.0498 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.582776 -1.234835 0.061007 2 6 0 -2.940322 -1.229904 0.226823 3 7 0 -3.668419 -0.123737 0.026504 4 6 0 -3.051834 1.009678 -0.358227 5 6 0 -1.702146 1.057429 -0.529974 6 6 0 -0.891150 -0.070727 -0.296992 7 6 0 0.608420 -0.020808 -0.613921 8 14 0 1.355815 1.678622 0.036160 9 6 0 0.990933 3.049548 -1.222810 10 6 0 3.217055 1.668196 0.290757 11 6 0 0.580106 2.094555 1.704345 12 14 0 1.622565 -1.578123 -0.062029 13 6 0 3.436454 -1.468133 -0.559170 14 6 0 1.000606 -3.109141 -1.002055 15 6 0 1.465601 -1.794534 1.803192 16 6 0 -5.155915 -0.143009 0.181748 17 1 0 -1.072317 -2.150788 0.238533 18 1 0 -3.469586 -2.113102 0.513786 19 1 0 -3.674692 1.861909 -0.529346 20 1 0 -1.273892 1.974965 -0.862699 21 1 0 0.675002 0.035494 -1.705219 22 1 0 1.804743 3.771163 -1.206304 23 1 0 0.083475 3.610116 -1.010670 24 1 0 0.922314 2.673986 -2.241766 25 1 0 3.500024 2.677168 0.588741 26 1 0 3.777793 1.430206 -0.606873 27 1 0 3.542863 1.002472 1.082684 28 1 0 1.033409 3.007328 2.086894 29 1 0 0.764482 1.314844 2.439453 30 1 0 -0.491962 2.262084 1.664102 31 1 0 3.818168 -2.484161 -0.643385 32 1 0 4.065229 -0.948266 0.151177 33 1 0 3.571052 -0.999185 -1.531799 34 1 0 1.146686 -4.007498 -0.403690 35 1 0 1.602026 -3.231512 -1.900749 36 1 0 -0.034387 -3.092250 -1.325043 37 1 0 0.440999 -1.899021 2.150292 38 1 0 1.903642 -0.952831 2.335917 39 1 0 2.006452 -2.684761 2.118082 40 1 0 -5.456717 0.707937 0.772532 41 1 0 -5.440904 -1.049956 0.689526 42 1 0 -5.612499 -0.107048 -0.795878 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5635371 0.3081277 0.2304602 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1424.1440946939 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65656042 A.U. after 10 cycles Convg = 0.4853D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000794272 -0.010452810 -0.000964014 2 6 -0.000044867 -0.000090764 -0.000040805 3 7 -0.000213986 0.000431826 0.000020571 4 6 -0.000070692 -0.000077321 -0.000065699 5 6 0.000166425 0.000019785 0.000290400 6 6 0.002112049 0.019438751 0.001347435 7 6 0.001385080 -0.015286200 -0.000666513 8 14 -0.000399555 -0.000611647 -0.000062199 9 6 -0.000051114 0.000193166 -0.000085694 10 6 -0.000166435 -0.000044926 -0.000050183 11 6 0.000233290 0.000080134 0.000291200 12 14 -0.001369197 0.006928066 0.000117840 13 6 0.000263611 -0.000322699 0.000115906 14 6 -0.000116487 -0.000047796 0.000005340 15 6 0.000153096 -0.000143451 -0.000563235 16 6 0.000142673 -0.000302674 -0.000007542 17 1 -0.000179149 0.000113538 -0.000323314 18 1 0.000017432 0.000016171 -0.000025831 19 1 0.000011246 0.000028845 0.000008606 20 1 -0.000255595 -0.000053441 0.000315294 21 1 -0.000167494 0.000131589 -0.000138036 22 1 -0.000047005 0.000070777 -0.000001239 23 1 -0.000179280 -0.000123141 0.000239454 24 1 0.000082697 0.000020336 -0.000140726 25 1 -0.000015419 0.000049428 0.000006835 26 1 -0.000091605 0.000128736 -0.000119181 27 1 0.000133935 0.000010176 0.000048518 28 1 -0.000060050 -0.000015893 0.000001547 29 1 -0.000093520 0.000012588 -0.000055612 30 1 0.000034141 -0.000124424 -0.000120361 31 1 -0.000050834 -0.000046079 0.000087296 32 1 0.000055793 -0.000117072 -0.000016415 33 1 -0.000118472 0.000112041 0.000034862 34 1 -0.000008328 0.000071975 -0.000001115 35 1 0.000051635 -0.000055553 0.000027344 36 1 -0.000099878 -0.000225332 0.000247139 37 1 -0.000053213 -0.000048722 0.000093102 38 1 -0.000212514 0.000085620 0.000110481 39 1 -0.000015004 0.000143721 0.000004466 40 1 0.000097141 -0.000009994 0.000050429 41 1 -0.000006913 0.000186256 -0.000034144 42 1 -0.000059365 -0.000073584 0.000017795 ------------------------------------------------------------------- Cartesian Forces: Max 0.019438751 RMS 0.002493915 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000529( 1) 3 N 2 0.000151( 2) 1 0.002373( 42) 4 C 3 -0.000397( 3) 2 0.001218( 43) 1 -0.000317( 82) 0 5 C 4 -0.000609( 4) 3 0.000178( 44) 2 -0.000064( 83) 0 6 C 1 0.000397( 5) 2 0.003372( 45) 3 -0.000259( 84) 0 7 C 6 -0.000151( 6) 1 -0.003841( 46) 2 -0.000164( 85) 0 8 Si 7 -0.000239( 7) 6 0.000769( 47) 1 0.001594( 86) 0 9 C 8 -0.000091( 8) 7 -0.000719( 48) 6 0.000103( 87) 0 10 C 8 0.000084( 9) 7 -0.000698( 49) 6 -0.000013( 88) 0 11 C 8 0.000101( 10) 7 0.000166( 50) 6 -0.000193( 89) 0 12 Si 7 0.000340( 11) 6 0.001057( 51) 1 0.021429( 90) 0 13 C 12 -0.000251( 12) 7 -0.000156( 52) 6 0.000952( 91) 0 14 C 12 0.000001( 13) 7 0.000008( 53) 6 -0.001774( 92) 0 15 C 12 -0.000060( 14) 7 0.001560( 54) 6 -0.000523( 93) 0 16 C 3 0.000020( 15) 2 0.000388( 55) 1 0.000320( 94) 0 17 H 1 0.000308( 16) 2 0.000412( 56) 3 0.000203( 95) 0 18 H 2 -0.000028( 17) 1 -0.000026( 57) 6 -0.000028( 96) 0 19 H 4 0.000015( 18) 3 -0.000002( 58) 2 -0.000051( 97) 0 20 H 5 -0.000369( 19) 4 -0.000347( 59) 3 0.000079( 98) 0 21 H 7 0.000098( 20) 6 0.000239( 60) 1 -0.000405( 99) 0 22 H 9 -0.000047( 21) 8 0.000018( 61) 7 0.000136( 100) 0 23 H 9 0.000147( 22) 8 -0.000555( 62) 7 -0.000190( 101) 0 24 H 9 0.000019( 23) 8 0.000130( 63) 7 -0.000286( 102) 0 25 H 10 -0.000040( 24) 8 -0.000013( 64) 7 -0.000064( 103) 0 26 H 10 0.000177( 25) 8 0.000042( 65) 7 -0.000164( 104) 0 27 H 10 -0.000121( 26) 8 -0.000022( 66) 7 -0.000140( 105) 0 28 H 11 -0.000034( 27) 8 0.000055( 67) 7 -0.000087( 106) 0 29 H 11 0.000080( 28) 8 -0.000153( 68) 7 0.000010( 107) 0 30 H 11 -0.000125( 29) 8 0.000215( 69) 7 -0.000126( 108) 0 31 H 13 0.000002( 30) 12 -0.000210( 70) 7 -0.000085( 109) 0 32 H 13 0.000120( 31) 12 -0.000096( 71) 7 -0.000040( 110) 0 33 H 13 -0.000001( 32) 12 -0.000070( 72) 7 -0.000310( 111) 0 34 H 14 -0.000016( 33) 12 0.000137( 73) 7 -0.000046( 112) 0 35 H 14 -0.000055( 34) 12 -0.000105( 74) 7 -0.000056( 113) 0 36 H 14 0.000125( 35) 12 -0.000201( 75) 7 -0.000570( 114) 0 37 H 15 0.000107( 36) 12 0.000087( 76) 7 0.000047( 115) 0 38 H 15 -0.000229( 37) 12 0.000227( 77) 7 -0.000012( 116) 0 39 H 15 -0.000008( 38) 12 -0.000267( 78) 7 -0.000122( 117) 0 40 H 16 0.000086( 39) 3 0.000046( 79) 2 0.000125( 118) 0 41 H 16 -0.000043( 40) 3 -0.000035( 80) 2 -0.000354( 119) 0 42 H 16 -0.000078( 41) 3 0.000091( 81) 2 0.000068( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.021428655 RMS 0.002059116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 44 out of a maximum of 130 on scan point 19 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 38 39 41 42 44 43 Trust test=-2.65D-01 RLast= 7.11D-02 DXMaxT set to 5.00D-02 Eigenvalues --- -0.00060 0.00329 0.00415 0.00540 0.00675 Eigenvalues --- 0.00966 0.01618 0.02943 0.03658 0.04196 Eigenvalues --- 0.05319 0.07253 0.07770 0.07843 0.07922 Eigenvalues --- 0.08197 0.08267 0.08325 0.08379 0.08561 Eigenvalues --- 0.09031 0.09217 0.09432 0.09635 0.10068 Eigenvalues --- 0.10559 0.11685 0.13096 0.13929 0.15892 Eigenvalues --- 0.17162 0.17792 0.18312 0.18444 0.18755 Eigenvalues --- 0.18921 0.19586 0.19823 0.20020 0.20173 Eigenvalues --- 0.20672 0.21772 0.22022 0.22618 0.23163 Eigenvalues --- 0.23269 0.24499 0.26816 0.28434 0.29495 Eigenvalues --- 0.30026 0.30204 0.30357 0.30723 0.31223 Eigenvalues --- 0.31703 0.31754 0.31941 0.32399 0.32611 Eigenvalues --- 0.33132 0.33315 0.33377 0.33721 0.33923 Eigenvalues --- 0.34143 0.34250 0.34711 0.35117 0.35160 Eigenvalues --- 0.35596 0.36404 0.36577 0.37394 0.37619 Eigenvalues --- 0.38121 0.38375 0.38413 0.38425 0.38461 Eigenvalues --- 0.38491 0.38516 0.38542 0.38605 0.38639 Eigenvalues --- 0.38696 0.38845 0.39133 0.39289 0.39298 Eigenvalues --- 0.39520 0.40005 0.40199 0.40623 0.40819 Eigenvalues --- 0.41169 0.41244 0.41291 0.41321 0.41611 Eigenvalues --- 0.43159 0.44051 0.46142 0.47273 0.49122 Eigenvalues --- 0.51318 0.51786 0.53958 0.56265 0.57787 Eigenvalues --- 0.61620 0.68792 0.73777 0.78730 0.83799 Eigenvalues --- 1.14423 2.15371 3.50357 24.157621000.00000 RFO step: Lambda=-9.82435156D-04. Quartic linear search produced a step of -0.69666. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.58447 0.00053 -0.00017 0.00002 -0.00015 2.58432 r2 2.53100 0.00015 0.00024 -0.00006 0.00018 2.53118 r3 2.54435 -0.00040 -0.00021 0.00013 -0.00008 2.54427 r4 2.57269 -0.00061 0.00016 -0.00010 0.00006 2.57275 r5 2.64673 0.00040 0.00012 -0.00008 0.00004 2.64677 r6 2.89791 -0.00015 -0.00004 -0.00052 -0.00055 2.89736 r7 3.71718 -0.00024 -0.00064 0.00058 -0.00005 3.71712 r8 3.58430 -0.00009 -0.00003 -0.00048 -0.00051 3.58379 r9 3.55004 0.00008 0.00029 0.00002 0.00031 3.55035 r10 3.56431 0.00010 -0.00005 0.00015 0.00010 3.56441 r11 3.66349 0.00034 0.00040 0.00022 0.00062 3.66412 r12 3.56024 -0.00025 -0.00018 -0.00007 -0.00025 3.55999 r13 3.59272 0.00000 -0.00023 0.00012 -0.00011 3.59261 r14 3.56078 -0.00006 0.00009 -0.00026 -0.00017 3.56061 r15 2.82646 0.00002 0.00002 -0.00003 0.00000 2.82646 r16 2.00974 0.00031 0.00002 0.00007 0.00009 2.00983 r17 2.01989 -0.00003 0.00005 -0.00002 0.00004 2.01993 r18 2.02080 0.00001 -0.00007 0.00001 -0.00005 2.02075 r19 2.01411 -0.00037 0.00011 -0.00003 0.00008 2.01420 r20 2.06883 0.00010 -0.00021 -0.00015 -0.00035 2.06847 r21 2.05563 -0.00005 0.00003 0.00005 0.00008 2.05570 r22 2.05513 0.00015 -0.00013 -0.00008 -0.00021 2.05492 r23 2.05627 0.00002 0.00010 0.00002 0.00012 2.05639 r24 2.05875 -0.00004 -0.00004 -0.00001 -0.00004 2.05871 r25 2.04999 0.00018 0.00028 -0.00005 0.00023 2.05022 r26 2.04971 -0.00012 -0.00026 0.00010 -0.00016 2.04955 r27 2.05710 -0.00003 -0.00001 -0.00001 -0.00002 2.05707 r28 2.05479 0.00008 -0.00011 0.00001 -0.00010 2.05469 r29 2.05191 -0.00013 -0.00007 -0.00008 -0.00014 2.05177 r30 2.05721 0.00000 0.00002 -0.00002 0.00001 2.05721 r31 2.04424 0.00012 0.00022 -0.00011 0.00011 2.04435 r32 2.05628 0.00000 -0.00017 0.00014 -0.00003 2.05624 r33 2.05835 -0.00002 -0.00005 0.00002 -0.00003 2.05832 r34 2.05653 -0.00006 0.00008 -0.00004 0.00004 2.05658 r35 2.04913 0.00012 -0.00005 0.00001 -0.00004 2.04909 r36 2.05382 0.00011 0.00001 0.00014 0.00015 2.05397 r37 2.05636 -0.00023 -0.00006 -0.00016 -0.00022 2.05614 r38 2.05640 -0.00001 0.00002 0.00004 0.00006 2.05646 r39 2.03847 0.00009 -0.00008 0.00005 -0.00003 2.03844 r40 2.03671 -0.00004 0.00003 -0.00005 -0.00002 2.03669 r41 2.04013 -0.00008 0.00004 0.00000 0.00004 2.04017 a1 2.12287 0.00237 0.00000 -0.00008 -0.00008 2.12278 a2 2.08178 0.00122 0.00003 0.00001 0.00004 2.08182 a3 2.11715 0.00018 -0.00006 0.00003 -0.00003 2.11712 a4 2.11549 0.00337 -0.00005 0.00005 0.00000 2.11549 a5 2.16852 -0.00384 0.00008 -0.00053 -0.00045 2.16807 a6 1.90855 0.00077 0.00147 -0.00074 0.00073 1.90928 a7 1.90921 -0.00072 -0.00089 0.00029 -0.00061 1.90860 a8 2.00032 -0.00070 -0.00177 0.00028 -0.00149 1.99883 a9 1.90345 0.00017 0.00078 0.00023 0.00101 1.90446 a10 2.01148 0.00106 -0.00040 0.00040 0.00000 2.01148 a11 1.96237 -0.00016 0.00022 -0.00113 -0.00091 1.96145 a12 1.91241 0.00001 0.00021 0.00106 0.00127 1.91368 a13 1.90761 0.00156 0.00069 0.00004 0.00074 1.90835 a14 2.11119 0.00039 -0.00101 0.00030 -0.00072 2.11047 a15 2.04800 0.00041 0.00017 0.00027 0.00043 2.04843 a16 2.11890 -0.00003 0.00016 0.00001 0.00017 2.11907 a17 2.03741 0.00000 0.00018 -0.00007 0.00011 2.03752 a18 2.05774 -0.00035 0.00014 0.00017 0.00031 2.05804 a19 1.84124 0.00024 0.00047 0.00053 0.00100 1.84224 a20 1.90232 0.00002 -0.00022 -0.00020 -0.00042 1.90190 a21 1.98625 -0.00056 0.00060 0.00065 0.00126 1.98751 a22 1.96517 0.00013 -0.00029 -0.00054 -0.00083 1.96434 a23 1.86426 -0.00001 0.00026 -0.00009 0.00016 1.86442 a24 1.98362 0.00004 -0.00017 0.00011 -0.00006 1.98356 a25 1.98227 -0.00002 0.00021 -0.00013 0.00008 1.98235 a26 1.90124 0.00005 0.00013 -0.00038 -0.00024 1.90099 a27 1.94987 -0.00015 0.00013 0.00020 0.00033 1.95020 a28 1.99029 0.00021 -0.00024 0.00023 -0.00001 1.99028 a29 1.87918 -0.00021 -0.00070 0.00008 -0.00062 1.87855 a30 1.99808 -0.00010 -0.00067 0.00006 -0.00061 1.99747 a31 1.96072 -0.00007 0.00120 -0.00019 0.00101 1.96173 a32 1.92696 0.00014 -0.00086 -0.00092 -0.00177 1.92519 a33 1.89449 -0.00010 0.00017 0.00104 0.00120 1.89569 a34 2.03419 -0.00020 0.00061 -0.00001 0.00060 2.03479 a35 1.98855 0.00009 0.00030 -0.00063 -0.00034 1.98822 a36 1.94146 0.00023 0.00096 0.00064 0.00161 1.94307 a37 1.91664 -0.00027 -0.00105 -0.00014 -0.00120 1.91545 a38 1.90076 0.00005 -0.00006 0.00010 0.00004 1.90080 a39 1.89939 -0.00003 0.00002 -0.00005 -0.00003 1.89936 a40 1.90306 0.00009 0.00006 -0.00001 0.00006 1.90312 d1 0.00961 -0.00032 0.00039 0.00032 0.00071 0.01032 d2 -0.01550 -0.00006 -0.00036 -0.00042 -0.00078 -0.01628 d3 0.02588 -0.00026 0.00031 0.00056 0.00086 0.02674 d4 3.23383 -0.00016 0.00167 0.00124 0.00290 3.23674 d6 4.86742 0.00010 -0.00050 -0.00354 -0.00404 4.86338 d7 2.78106 -0.00001 0.00041 -0.00409 -0.00368 2.77737 d8 0.69316 -0.00019 -0.00136 -0.00359 -0.00494 0.68822 d10 3.09577 0.00095 0.00555 -0.00486 0.00069 3.09646 d11 1.09963 -0.00177 0.00370 -0.00498 -0.00129 1.09835 d12 5.24131 -0.00052 0.00289 -0.00369 -0.00080 5.24051 d13 3.11694 0.00032 -0.00090 0.00115 0.00025 3.11719 d14 3.14131 0.00020 -0.00001 0.00060 0.00059 3.14190 d15 3.15727 -0.00003 0.00050 0.00032 0.00081 3.15808 d16 3.11657 -0.00005 -0.00069 -0.00067 -0.00136 3.11520 d17 3.11148 0.00008 -0.00047 -0.00064 -0.00110 3.11038 d18 8.07834 -0.00041 -0.00069 0.00120 0.00052 8.07886 d19 3.70442 0.00014 -0.00558 -0.01229 -0.01787 3.68655 d20 1.63892 -0.00019 -0.00578 -0.01262 -0.01839 1.62053 d21 5.77116 -0.00029 -0.00611 -0.01275 -0.01886 5.75230 d22 3.08210 -0.00006 -0.00204 0.00053 -0.00151 3.08060 d23 1.02306 -0.00016 -0.00216 0.00048 -0.00168 1.02138 d24 5.13452 -0.00014 -0.00194 0.00043 -0.00151 5.13300 d25 3.08966 -0.00009 0.00082 -0.00426 -0.00343 3.08623 d26 1.02940 0.00001 0.00080 -0.00404 -0.00324 1.02616 d27 5.17740 -0.00013 0.00091 -0.00446 -0.00355 5.17385 d28 3.58562 -0.00009 0.00327 0.00124 0.00451 3.59013 d29 1.50752 -0.00004 0.00408 0.00115 0.00523 1.51275 d30 5.63400 -0.00031 0.00340 0.00117 0.00457 5.63857 d31 3.64795 -0.00005 -0.02284 -0.01245 -0.03530 3.61266 d32 1.61310 -0.00006 -0.02231 -0.01252 -0.03483 1.57828 d33 5.80000 -0.00057 -0.02340 -0.01409 -0.03749 5.76251 d34 1.00959 0.00005 0.00930 0.00154 0.01083 1.02043 d35 -1.11007 -0.00001 0.00833 0.00133 0.00967 -1.10041 d36 3.11083 -0.00012 0.00861 0.00089 0.00950 3.12033 d37 -3.95982 0.00012 0.01172 -0.02122 -0.00950 -3.96932 d38 0.24323 -0.00035 0.01209 -0.02143 -0.00934 0.23388 d39 -1.85212 0.00007 0.01148 -0.02095 -0.00947 -1.86158 d5 10.04480 0.00159 0.00307 0.00246 0.00553 10.05033 d9 6.02139 0.02143 0.00000 0.00000 0.00000 6.02139 Item Value Threshold Converged? Maximum Force 0.003841 0.002500 NO RMS Force 0.000646 0.001667 YES Maximum Displacement 0.037491 0.010000 NO RMS Displacement 0.006882 0.006667 NO Predicted change in Energy=-3.178929D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.367564( 1) 3 3 N 2 1.339445( 2) 1 121.627( 42) 4 4 C 3 1.346369( 3) 2 119.279( 43) 1 0.591( 82) 0 5 5 C 4 1.361441( 4) 3 121.302( 44) 2 -0.933( 83) 0 6 6 C 1 1.400611( 5) 2 121.209( 45) 3 1.532( 84) 0 7 7 C 6 1.533216( 6) 1 124.221( 46) 2 185.451( 85) 0 8 8 Si 7 1.967016( 7) 6 109.394( 47) 1 575.841( 86) 0 9 9 C 8 1.896460( 8) 7 109.355( 48) 6 278.651( 87) 0 10 10 C 8 1.878766( 9) 7 114.525( 49) 6 159.132( 88) 0 11 11 C 8 1.886202( 10) 7 109.117( 50) 6 39.432( 89) 0 12 12 Si 7 1.938966( 11) 6 115.250( 51) 1 345.000( 90) 0 13 13 C 12 1.883863( 12) 7 112.383( 52) 6 177.414( 91) 0 14 14 C 12 1.901125( 13) 7 109.646( 53) 6 62.931( 92) 0 15 15 C 12 1.884192( 14) 7 109.340( 54) 6 300.259( 93) 0 16 16 C 3 1.495697( 15) 2 120.921( 55) 1 178.602( 94) 0 17 17 H 1 1.063557( 16) 2 117.367( 56) 3 180.018( 95) 0 18 18 H 2 1.068901( 17) 1 121.414( 57) 6 180.945( 96) 0 19 19 H 4 1.069333( 18) 3 116.741( 58) 2 178.488( 97) 0 20 20 H 5 1.065866( 19) 4 117.917( 59) 3 178.211( 98) 0 21 21 H 7 1.094589( 20) 6 105.552( 60) 1 462.884( 99) 0 22 22 H 9 1.087830( 21) 8 108.971( 61) 7 211.224(100) 0 23 23 H 9 1.087419( 22) 8 113.876( 62) 7 92.850(101) 0 24 24 H 9 1.088196( 23) 8 112.548( 63) 7 329.582(102) 0 25 25 H 10 1.089422( 24) 8 106.823( 64) 7 176.505(103) 0 26 26 H 10 1.084930( 25) 8 113.650( 65) 7 58.521(104) 0 27 27 H 10 1.084575( 26) 8 113.580( 66) 7 294.100(105) 0 28 28 H 11 1.088557( 27) 8 108.919( 67) 7 176.828(106) 0 29 29 H 11 1.087297( 28) 8 111.738( 68) 7 58.794(107) 0 30 30 H 11 1.085750( 29) 8 114.035( 69) 7 296.440(108) 0 31 31 H 13 1.088630( 30) 12 107.633( 70) 7 205.699(109) 0 32 32 H 13 1.081823( 31) 12 114.446( 71) 7 86.674(110) 0 33 33 H 13 1.088116( 32) 12 112.399( 72) 7 323.066(111) 0 34 34 H 14 1.089216( 33) 12 110.305( 73) 7 206.990(112) 0 35 35 H 14 1.088294( 34) 12 108.615( 74) 7 90.429(113) 0 36 36 H 14 1.084330( 35) 12 116.585( 75) 7 330.168(114) 0 37 37 H 15 1.086912( 36) 12 113.916( 76) 7 58.466(115) 0 38 38 H 15 1.088063( 37) 12 111.330( 77) 7 -63.049(116) 0 39 39 H 15 1.088230( 38) 12 109.747( 78) 7 178.782(117) 0 40 40 H 16 1.078695( 39) 3 108.908( 79) 2 -227.426(118) 0 41 41 H 16 1.077768( 40) 3 108.825( 80) 2 13.401(119) 0 42 42 H 16 1.079612( 41) 3 109.041( 81) 2 -106.661(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.367564 3 7 0 1.140516 0.000000 2.069942 4 6 0 2.316970 0.012116 1.415328 5 6 0 2.369570 0.005419 0.054921 6 6 0 1.197494 -0.032031 -0.725736 7 6 0 1.284229 0.086131 -2.251929 8 14 0 2.736123 -1.063660 -2.914603 9 6 0 4.393708 -0.166291 -2.705547 10 6 0 2.600180 -1.522339 -4.731439 11 6 0 2.737786 -2.679335 -1.941284 12 14 0 -0.389759 -0.165566 -3.197446 13 6 0 -0.206198 0.073193 -5.057080 14 6 0 -1.618314 1.195657 -2.695449 15 6 0 -1.066105 -1.883702 -2.822286 16 6 0 1.122304 0.031305 3.565200 17 1 0 -0.944527 0.000291 -0.488899 18 1 0 -0.912178 0.009351 1.924694 19 1 0 3.201470 0.036826 2.015762 20 1 0 3.329039 0.045086 -0.407591 21 1 0 1.612864 1.111512 -2.448693 22 1 0 5.067268 -0.477789 -3.500946 23 1 0 4.901874 -0.392473 -1.771155 24 1 0 4.295272 0.914853 -2.780427 25 1 0 3.489940 -2.100553 -4.978090 26 1 0 2.580500 -0.665289 -5.396384 27 1 0 1.744351 -2.148908 -4.957875 28 1 0 3.505403 -3.335457 -2.347764 29 1 0 1.789908 -3.204418 -2.030889 30 1 0 2.948020 -2.557861 -0.883031 31 1 0 -1.176857 0.372736 -5.448501 32 1 0 0.095029 -0.815755 -5.595016 33 1 0 0.493108 0.868831 -5.305933 34 1 0 -2.642031 0.840818 -2.807177 35 1 0 -1.503287 2.036087 -3.377233 36 1 0 -1.516119 1.595891 -1.692883 37 1 0 -1.236569 -2.068947 -1.764929 38 1 0 -0.395225 -2.660604 -3.183152 39 1 0 -2.016870 -2.024110 -3.332754 40 1 0 1.798736 -0.721299 3.938846 41 1 0 0.122858 -0.185326 3.905443 42 1 0 1.423075 1.012416 3.900638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367564 0.000000 3 N 2.363353 1.339445 0.000000 4 C 2.715078 2.317494 1.346369 0.000000 5 C 2.370213 2.708860 2.360278 1.361441 0.000000 6 C 1.400611 2.411829 2.796442 2.416471 1.408755 7 C 2.593809 3.841535 4.325117 3.810618 2.550693 8 Si 4.136744 5.191791 5.340695 4.481215 3.177320 9 C 5.162587 5.993542 5.780675 4.618039 3.427360 10 C 5.609365 6.802668 7.120879 6.341728 5.029559 11 C 4.294519 5.061895 5.081342 4.322944 3.365757 12 Si 3.225366 4.584609 5.487671 5.351228 4.268609 13 C 5.061812 6.428369 7.253512 6.947099 5.724660 14 C 3.363626 4.533940 5.634686 5.812548 4.988428 15 C 3.556714 4.715904 5.687830 5.744276 4.863225 16 C 3.737807 2.467824 1.495697 2.459582 3.725374 17 H 1.063557 2.082927 3.300768 3.776716 3.358423 18 H 2.129930 1.068901 2.057848 3.269076 3.777027 19 H 3.783393 3.266639 2.061995 1.069333 2.130245 20 H 3.354201 3.773023 3.306030 2.085283 1.065866 21 H 3.135744 4.289593 4.677247 4.078615 2.839741 22 H 6.177549 7.043286 6.832456 5.654547 4.489460 23 H 5.226796 5.833863 5.390350 4.122996 3.147290 24 H 5.197796 6.040872 5.857944 4.725777 3.546067 25 H 6.432214 7.540512 7.720548 6.834839 5.569698 26 H 6.018517 7.269978 7.632967 6.850383 5.496459 27 H 5.678123 6.904472 7.373779 6.753934 5.491824 28 H 5.378207 6.100556 6.019475 5.174889 4.269011 29 H 4.194827 5.002154 5.244694 4.743448 3.871648 30 H 4.001653 4.505403 4.304623 3.505063 2.790119 31 H 5.586599 6.926952 7.876302 7.710320 6.557417 32 H 5.654971 7.010849 7.778823 7.400495 6.145702 33 H 5.399162 6.747857 7.455034 7.016822 5.745028 34 H 3.945573 5.011563 6.229039 6.565668 5.831436 35 H 4.220335 5.377604 6.388041 6.454415 5.558986 36 H 2.776930 3.769857 4.874775 5.182846 4.547857 37 H 2.987410 3.952487 4.963599 5.203124 4.540824 38 H 4.167430 5.286211 6.085418 5.970382 5.023633 39 H 4.389993 5.500706 6.576871 6.743343 5.902218 40 H 4.389787 3.219816 2.108632 2.678545 3.992349 41 H 3.911767 2.547601 2.106902 3.324722 4.462132 42 H 4.273769 3.076783 2.110989 2.824254 4.086494 6 7 8 9 10 6 C 0.000000 7 C 1.533216 0.000000 8 Si 2.867538 1.967016 0.000000 9 C 3.762109 3.152514 1.896460 0.000000 10 C 4.498245 3.235255 1.878766 3.026524 0.000000 11 C 3.295190 3.139607 1.886202 3.105087 3.023664 12 Si 2.940502 1.938966 3.264615 4.808692 3.624045 13 C 4.554335 3.176541 3.813122 5.171673 3.244614 14 C 3.649077 3.138871 4.910567 6.164366 5.415575 15 C 3.598345 3.119234 3.890750 5.724743 4.149349 16 C 4.292063 5.819641 6.766920 7.075550 8.569257 17 H 2.155316 2.843061 4.534668 5.782562 5.734327 18 H 3.387802 4.719563 6.154693 7.044317 7.680289 19 H 3.396539 4.678828 5.073078 4.873751 6.951063 20 H 2.156536 2.754000 2.804635 2.541417 4.656579 21 H 2.109219 1.094589 2.492019 3.071131 3.622554 22 H 4.782849 4.023610 2.474122 1.087830 2.948173 23 H 3.865909 3.680701 2.539379 1.087419 3.916335 24 H 3.835958 3.167407 2.522590 1.088196 3.552421 25 H 5.255150 4.132638 2.429272 3.118111 1.089422 26 H 4.912094 3.483180 2.518363 3.282884 1.084930 27 H 4.763530 3.539668 2.517207 4.002854 1.084575 28 H 4.343966 4.080448 2.464580 3.310695 3.128695 29 H 3.481152 3.336508 2.501823 4.057727 3.283124 30 H 3.077158 3.410686 2.530775 3.336343 4.000443 31 H 5.301499 4.044399 4.878042 6.232620 4.286199 32 H 5.053666 3.661124 3.771134 5.220103 2.742409 33 H 4.720796 3.250451 3.805799 4.800851 3.238440 34 H 4.453786 4.036505 5.706411 7.108180 6.063669 35 H 4.312977 3.583140 5.272103 6.330576 5.597742 36 H 3.308958 3.230149 5.162110 6.249547 5.991670 37 H 3.339702 3.352008 4.256129 6.017049 4.880534 38 H 3.935104 3.351462 3.525293 5.420663 3.558833 39 H 4.593153 4.064302 4.867059 6.703759 4.850283 40 H 4.753410 6.264372 6.925725 7.154709 8.744017 41 H 4.756696 6.271818 7.356198 7.870559 9.084077 42 H 4.748167 6.223452 7.244425 7.338643 9.073220 11 12 13 14 15 11 C 0.000000 12 Si 4.204583 0.000000 13 C 5.094275 1.883863 0.000000 14 C 5.878770 1.901125 2.971750 0.000000 15 C 3.984820 1.884192 3.092439 3.131049 0.000000 16 C 6.346552 6.932422 8.724127 6.932708 7.018288 17 H 4.780089 2.769748 4.628037 2.598414 3.001484 18 H 5.957941 5.151683 7.017667 4.821999 5.112843 19 H 4.821903 6.333674 7.851027 6.838766 6.731073 20 H 3.181865 4.653722 5.840929 5.570854 5.372920 21 H 3.986658 2.490393 3.345262 3.241679 4.035809 22 H 3.564525 5.474371 5.525810 6.938750 6.328937 23 H 3.153087 5.485178 6.091515 6.774166 6.240627 24 H 4.006009 4.826046 5.114174 5.920858 6.047977 25 H 3.181653 4.686889 4.288688 6.493820 5.045004 26 H 4.002354 3.729275 2.902786 5.328058 4.626904 27 H 3.219951 3.403995 2.958414 5.254731 3.539737 28 H 1.088557 5.093373 5.721474 6.848675 4.819901 29 H 1.087297 3.917451 4.887229 5.605201 3.244598 30 H 1.085750 4.713848 5.856127 6.182650 4.508704 31 H 6.077841 2.444697 1.088630 2.907125 3.464214 32 H 4.879227 2.531029 1.081823 3.922858 3.190106 33 H 5.380421 2.509013 1.088116 3.373357 4.021950 34 H 6.487194 2.497569 3.403615 1.089216 3.147504 35 H 6.502605 2.473772 2.890897 1.088294 3.982944 36 H 6.036139 2.575875 3.918205 1.084330 3.685869 37 H 4.024820 2.528251 4.060627 3.416026 1.086912 38 H 3.370215 2.495084 3.319786 4.074867 1.088063 39 H 4.997226 2.473860 3.263512 3.306343 1.088230 40 H 6.268305 7.484986 9.250820 7.704857 7.434474 41 H 6.873292 7.121390 8.972287 6.964953 7.039919 42 H 7.034596 7.420027 9.152999 7.265809 7.731832 16 17 18 19 20 16 C 0.000000 17 H 4.550656 0.000000 18 H 2.613591 2.413826 0.000000 19 H 2.593014 4.843961 4.114748 0.000000 20 H 4.544551 4.274574 4.840325 2.426722 0.000000 21 H 6.129798 3.408204 5.168860 4.859011 2.872041 22 H 8.108782 6.741118 8.088798 5.846375 3.586598 23 H 6.552971 5.998237 6.901011 4.173297 2.127105 24 H 7.149501 5.791633 7.076413 4.997075 2.705633 25 H 9.118022 6.650630 8.454511 7.318850 5.051645 26 H 9.106128 6.078834 8.139540 7.471176 5.094409 27 H 8.819471 5.640999 7.686675 7.451995 5.294330 28 H 7.209535 5.863827 6.996903 5.523136 3.901723 29 H 6.498601 4.486093 5.768554 5.373412 3.945035 30 H 5.461116 4.674549 5.419874 3.898672 2.673304 31 H 9.308573 4.978991 7.386887 8.660128 6.769138 32 H 9.256477 5.274376 7.631599 8.264431 6.173269 33 H 8.932768 5.101468 7.415895 7.850776 5.719687 34 H 7.445316 2.993730 5.106303 7.619295 6.484203 35 H 7.688320 3.577591 5.706794 7.430760 6.011177 36 H 6.087417 2.078999 3.996088 6.200031 5.247145 37 H 6.195613 2.448528 4.247102 6.198718 5.211169 38 H 7.422232 3.826368 5.786708 6.873213 5.375374 39 H 7.852446 3.651798 5.744220 7.751462 6.435596 40 H 1.078695 5.258432 3.455389 2.498133 4.671262 41 H 1.077768 4.525926 2.243338 3.619129 5.379121 42 H 1.079612 5.089004 3.219301 2.768975 4.809289 21 22 23 24 25 21 H 0.000000 22 H 3.945380 0.000000 23 H 3.679486 1.739774 0.000000 24 H 2.709987 1.747736 1.759459 0.000000 25 H 4.498735 2.702458 3.898144 3.817192 0.000000 26 H 3.575223 3.132388 4.313408 3.504357 1.749867 27 H 4.116262 3.994628 4.817696 4.542588 1.746376 28 H 4.833986 3.454782 3.308136 4.344677 2.905829 29 H 4.339719 4.509619 4.202241 4.879247 3.576957 30 H 4.206928 3.958711 3.048805 4.180304 4.155997 31 H 4.162593 6.595867 7.145586 6.112013 5.302588 32 H 3.989678 5.405785 6.156853 5.344058 3.681946 33 H 3.078403 5.098461 5.789885 4.564729 4.231516 34 H 4.278542 7.851964 7.713939 6.937749 7.139020 35 H 3.380448 7.036127 7.035872 5.936045 6.678836 36 H 3.255213 7.135141 6.719402 5.951372 7.036826 37 H 4.324595 6.729332 6.363261 6.366754 5.715356 38 H 4.335979 5.891053 5.932741 5.911585 4.316245 39 H 4.877362 7.252890 7.278039 6.984676 5.747864 40 H 6.647887 8.129767 6.507050 7.352435 9.180101 41 H 6.654093 8.909956 7.423319 7.957404 9.691361 42 H 6.352940 8.383573 6.800366 7.272940 9.632980 26 27 28 29 30 26 H 0.000000 27 H 1.758567 0.000000 28 H 4.156840 3.364800 0.000000 29 H 4.289379 3.111820 1.749429 0.000000 30 H 4.907876 4.268537 1.749506 1.754091 0.000000 31 H 3.898455 3.890098 6.729697 5.768691 6.815169 32 H 2.497931 2.214387 5.340804 4.613169 5.777308 33 H 2.592087 3.285347 5.958248 5.385069 6.109900 34 H 6.020563 5.727505 7.446024 6.050508 6.819240 35 H 5.296388 5.528089 7.416216 6.334089 6.865825 36 H 5.967508 5.942589 7.068433 5.838410 6.151265 37 H 5.452315 4.368888 4.942675 3.243392 4.304367 38 H 4.211249 2.826528 4.045763 2.529477 4.059360 39 H 5.219270 4.099193 5.760671 4.192796 5.562029 40 H 9.368074 9.010697 7.019117 6.465578 5.286239 41 H 9.632982 9.221892 7.776087 6.865421 6.044828 42 H 9.517822 9.411186 7.891933 7.286924 6.160830 31 32 33 34 35 31 H 0.000000 32 H 1.746904 0.000000 33 H 1.747919 1.754955 0.000000 34 H 3.056538 4.243558 4.009197 0.000000 35 H 2.676461 3.950466 3.011306 1.746531 0.000000 36 H 3.964325 4.861942 4.197587 1.754840 1.740969 37 H 4.419738 4.244197 4.915387 3.395341 4.418368 38 H 3.865734 3.075858 4.213341 4.177254 4.829531 39 H 3.305582 3.322359 4.308426 2.979072 4.092792 40 H 9.908247 9.685353 9.470962 8.226145 8.487141 41 H 9.460283 9.521394 9.278889 7.331907 7.785653 42 H 9.724980 9.760807 9.254534 7.845337 7.910683 36 37 38 39 40 36 H 0.000000 37 H 3.676191 0.000000 38 H 4.647048 1.751934 0.000000 39 H 4.005538 1.751843 1.748496 0.000000 40 H 6.933542 6.600173 7.700470 8.314586 0.000000 41 H 6.099199 6.127739 7.526194 7.768594 1.759815 42 H 6.345611 6.976185 8.183970 8.565960 1.774358 41 42 41 H 0.000000 42 H 1.767816 0.000000 Interatomic angles: C1-C2-N3=121.6265 C2-N3-C4=119.2793 N3-C4-C5=121.3023 C2-C1-C6=121.2087 C1-C6-C7=124.2211 C6-C7-Si8=109.3937 C7-Si8-C9=109.3549 C7-Si8-C10=114.5248 C9-Si8-C10=106.5808 C7-Si8-C11=109.1175 C9-Si8-C11=110.3443 C10-Si8-C11=106.8551 C6-C7-Si12=115.2496 Si8-C7-Si12=113.3963 C7-Si12-C13=112.3828 C7-Si12-C14=109.6458 C13-Si12-C14=103.4665 C7-Si12-C15=109.3404 C13-Si12-C15=110.3097 C14-Si12-C15=111.6147 C2-N3-C16=120.9212 C4-N3-C16=119.7698 C2-C1-H17=117.3666 C6-C1-H17=121.4068 C1-C2-H18=121.414 N3-C2-H18=116.9571 N3-C4-H19=116.7414 C5-C4-H19=121.9537 C4-C5-H20=117.9173 C6-C7-H21=105.5523 Si8-C7-H21=105.3911 Si12-C7-H21=107.0466 Si8-C9-H22=108.9711 Si8-C9-H23=113.8757 H22-C9-H23=106.2229 Si8-C9-H24=112.5485 H22-C9-H24=106.8693 H23-C9-H24=107.9418 Si8-C10-H25=106.8234 Si8-C10-H26=113.6496 H25-C10-H26=107.1771 Si8-C10-H27=113.5803 H25-C10-H27=106.8929 H26-C10-H27=108.3061 Si8-C11-H28=108.9189 Si8-C11-H29=111.7383 H28-C11-H29=107.0314 Si8-C11-H30=114.0346 H28-C11-H30=107.1484 H29-C11-H30=107.6472 Si12-C13-H31=107.6332 Si12-C13-H32=114.4464 H31-C13-H32=107.1924 Si12-C13-H33=112.3989 H31-C13-H33=106.8343 H32-C13-H33=107.9491 Si12-C14-H34=110.3053 Si12-C14-H35=108.6153 H34-C14-H35=106.6578 Si12-C14-H36=116.5848 H34-C14-H36=107.678 H35-C14-H36=106.5128 Si12-C15-H37=113.9164 Si12-C15-H38=111.3295 H37-C15-H38=107.3164 Si12-C15-H39=109.7471 H37-C15-H39=107.2963 H38-C15-H39=106.9175 N3-C16-H40=108.9078 N3-C16-H41=108.8253 H40-C16-H41=109.3857 N3-C16-H42=109.0406 H40-C16-H42=110.5925 H41-C16-H42=110.0549 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.584063 -1.231115 0.065504 2 6 0 -2.941533 -1.226289 0.231280 3 7 0 -3.670201 -0.121184 0.026594 4 6 0 -3.054316 1.010780 -0.363344 5 6 0 -1.704609 1.058544 -0.535193 6 6 0 -0.892947 -0.067778 -0.296041 7 6 0 0.605635 -0.019510 -0.616469 8 14 0 1.359128 1.675687 0.037524 9 6 0 0.999902 3.049584 -1.219426 10 6 0 3.220472 1.655082 0.291958 11 6 0 0.583741 2.093679 1.705402 12 14 0 1.620092 -1.576892 -0.064176 13 6 0 3.432741 -1.467016 -0.565347 14 6 0 0.994958 -3.110776 -0.997280 15 6 0 1.469260 -1.790308 1.801804 16 6 0 -5.157618 -0.141516 0.182439 17 1 0 -1.072741 -2.146064 0.245983 18 1 0 -3.470482 -2.108588 0.521644 19 1 0 -3.677646 1.861699 -0.539039 20 1 0 -1.276674 1.974368 -0.873141 21 1 0 0.670791 0.035436 -1.707734 22 1 0 1.807628 3.777577 -1.188113 23 1 0 0.085092 3.601975 -1.018263 24 1 0 0.949274 2.677825 -2.240896 25 1 0 3.509029 2.662199 0.590775 26 1 0 3.779844 1.414657 -0.606025 27 1 0 3.542845 0.987030 1.083213 28 1 0 1.043519 3.002057 2.090641 29 1 0 0.760850 1.311180 2.439256 30 1 0 -0.486847 2.269616 1.663699 31 1 0 3.812687 -2.483370 -0.653556 32 1 0 4.063369 -0.950488 0.145884 33 1 0 3.566502 -0.995177 -1.536672 34 1 0 1.176015 -4.010186 -0.410193 35 1 0 1.569290 -3.216782 -1.915588 36 1 0 -0.050292 -3.110735 -1.285762 37 1 0 0.446286 -1.904031 2.151047 38 1 0 1.900692 -0.944421 2.333050 39 1 0 2.018778 -2.675402 2.116262 40 1 0 -5.458299 0.706121 0.777994 41 1 0 -5.442186 -1.051190 0.685528 42 1 0 -5.614739 -0.100315 -0.794754 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5644116 0.3078915 0.2304844 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1424.2841381116 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65659801 A.U. after 10 cycles Convg = 0.4527D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000818917 -0.010777689 -0.001003943 2 6 0.000009348 -0.000156274 -0.000035361 3 7 -0.000460833 0.000513380 0.000018462 4 6 -0.000032516 -0.000092854 -0.000043138 5 6 0.000211720 -0.000191137 0.000210070 6 6 0.002112954 0.020185538 0.001448023 7 6 0.000756810 -0.015790251 -0.000855136 8 14 -0.000187838 -0.000286893 0.000136975 9 6 -0.000038555 0.000189217 -0.000256599 10 6 0.000081000 -0.000048675 -0.000034610 11 6 0.000097088 0.000097734 0.000160676 12 14 -0.001389247 0.006862869 0.000222317 13 6 0.000004985 -0.000081711 0.000064687 14 6 0.000025496 -0.000091589 -0.000040845 15 6 0.000058936 -0.000137120 -0.000425781 16 6 0.000302715 -0.000334430 0.000000763 17 1 -0.000030482 0.000014279 -0.000139154 18 1 0.000034622 0.000033928 -0.000055514 19 1 0.000025369 0.000017630 0.000045942 20 1 -0.000243675 -0.000119571 0.000285007 21 1 0.000058673 0.000078039 -0.000114736 22 1 -0.000006937 0.000065440 0.000004361 23 1 -0.000186211 -0.000124414 0.000261579 24 1 0.000070142 -0.000023232 -0.000123164 25 1 0.000011949 0.000047288 0.000006058 26 1 -0.000021699 -0.000002011 -0.000010864 27 1 0.000156916 -0.000031148 0.000075985 28 1 -0.000032850 -0.000001785 0.000013124 29 1 -0.000108437 -0.000018355 -0.000032937 30 1 0.000062121 -0.000048617 -0.000049036 31 1 -0.000058887 -0.000007117 0.000032306 32 1 -0.000057774 0.000019656 0.000040201 33 1 -0.000124001 0.000084648 0.000033540 34 1 0.000015044 0.000005592 -0.000061948 35 1 0.000125771 -0.000007597 0.000015243 36 1 -0.000214752 -0.000090450 0.000010252 37 1 -0.000050234 -0.000080413 0.000045674 38 1 -0.000169977 0.000093989 0.000085280 39 1 -0.000026438 0.000127214 0.000037758 40 1 0.000134016 -0.000025972 0.000059210 41 1 -0.000004080 0.000220637 -0.000043300 42 1 -0.000091334 -0.000087776 0.000012574 ------------------------------------------------------------------- Cartesian Forces: Max 0.020185538 RMS 0.002572149 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000455( 1) 3 N 2 0.000151( 2) 1 0.001929( 42) 4 C 3 -0.000280( 3) 2 0.001379( 43) 1 -0.001723( 82) 0 5 C 4 -0.000494( 4) 3 0.000258( 44) 2 -0.000667( 83) 0 6 C 1 0.000216( 5) 2 0.002508( 45) 3 -0.001454( 84) 0 7 C 6 -0.000018( 6) 1 -0.002322( 46) 2 -0.000709( 85) 0 8 Si 7 -0.000019( 7) 6 -0.001741( 47) 1 -0.000256( 86) 0 9 C 8 -0.000103( 8) 7 -0.000416( 48) 6 -0.000145( 87) 0 10 C 8 -0.000043( 9) 7 0.000850( 49) 6 0.000030( 88) 0 11 C 8 0.000023( 10) 7 -0.000155( 50) 6 -0.000224( 89) 0 12 Si 7 0.000709( 11) 6 0.000912( 51) 1 0.023071( 90) 0 13 C 12 -0.000190( 12) 7 0.000897( 52) 6 -0.000462( 91) 0 14 C 12 -0.000121( 13) 7 0.000830( 53) 6 -0.000305( 92) 0 15 C 12 0.000013( 14) 7 0.001440( 54) 6 -0.000356( 93) 0 16 C 3 0.000020( 15) 2 0.000845( 55) 1 0.000374( 94) 0 17 H 1 0.000091( 16) 2 0.000220( 56) 3 0.000025( 95) 0 18 H 2 -0.000058( 17) 1 -0.000060( 57) 6 -0.000059( 96) 0 19 H 4 0.000047( 18) 3 -0.000048( 58) 2 -0.000030( 97) 0 20 H 5 -0.000347( 19) 4 -0.000298( 59) 3 0.000197( 98) 0 21 H 7 0.000111( 20) 6 0.000201( 60) 1 0.000058( 99) 0 22 H 9 -0.000026( 21) 8 0.000074( 61) 7 0.000095( 100) 0 23 H 9 0.000164( 22) 8 -0.000582( 62) 7 -0.000202( 101) 0 24 H 9 -0.000021( 23) 8 0.000100( 63) 7 -0.000254( 102) 0 25 H 10 -0.000017( 24) 8 -0.000029( 64) 7 -0.000087( 103) 0 26 H 10 0.000005( 25) 8 0.000023( 65) 7 -0.000039( 104) 0 27 H 10 -0.000122( 26) 8 -0.000064( 66) 7 -0.000235( 105) 0 28 H 11 -0.000027( 27) 8 0.000037( 67) 7 -0.000028( 106) 0 29 H 11 0.000106( 28) 8 -0.000090( 68) 7 -0.000004( 107) 0 30 H 11 -0.000041( 29) 8 0.000075( 69) 7 -0.000140( 108) 0 31 H 13 0.000039( 30) 12 -0.000109( 70) 7 -0.000031( 109) 0 32 H 13 -0.000052( 31) 12 -0.000048( 71) 7 0.000085( 110) 0 33 H 13 -0.000025( 32) 12 -0.000055( 72) 7 -0.000284( 111) 0 34 H 14 -0.000010( 33) 12 -0.000041( 73) 7 -0.000116( 112) 0 35 H 14 -0.000002( 34) 12 -0.000178( 74) 7 -0.000181( 113) 0 36 H 14 -0.000044( 35) 12 0.000221( 75) 7 -0.000370( 114) 0 37 H 15 0.000066( 36) 12 0.000166( 76) 7 0.000028( 115) 0 38 H 15 -0.000200( 37) 12 0.000144( 77) 7 -0.000011( 116) 0 39 H 15 -0.000011( 38) 12 -0.000208( 78) 7 -0.000172( 117) 0 40 H 16 0.000123( 39) 3 0.000037( 79) 2 0.000159( 118) 0 41 H 16 -0.000054( 40) 3 -0.000045( 80) 2 -0.000419( 119) 0 42 H 16 -0.000101( 41) 3 0.000097( 81) 2 0.000117( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.023070728 RMS 0.002176403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 45 out of a maximum of 130 on scan point 19 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 38 39 41 40 42 44 43 45 Trust test= 9.37D-01 RLast= 5.17D-02 DXMaxT set to 7.07D-02 Maximum step size ( 0.071) exceeded in linear search. -- Step size scaled by 0.903 Quartic linear search produced a step of 1.37217. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.58432 0.00045 0.00013 0.00000 0.00013 2.58445 r2 2.53118 0.00015 -0.00022 0.00000 -0.00022 2.53096 r3 2.54427 -0.00028 0.00030 0.00000 0.00030 2.54456 r4 2.57275 -0.00049 -0.00023 0.00000 -0.00023 2.57252 r5 2.64677 0.00022 -0.00018 0.00000 -0.00018 2.64659 r6 2.89736 -0.00002 -0.00069 0.00000 -0.00069 2.89667 r7 3.71712 -0.00002 0.00118 0.00000 0.00118 3.71831 r8 3.58379 -0.00010 -0.00065 0.00000 -0.00065 3.58314 r9 3.55035 -0.00004 -0.00015 0.00000 -0.00015 3.55020 r10 3.56441 0.00002 0.00024 0.00000 0.00024 3.56464 r11 3.66412 0.00071 0.00006 0.00000 0.00006 3.66418 r12 3.55999 -0.00019 0.00001 0.00000 0.00001 3.56000 r13 3.59261 -0.00012 0.00030 0.00000 0.00030 3.59291 r14 3.56061 0.00001 -0.00041 0.00000 -0.00041 3.56020 r15 2.82646 0.00002 -0.00005 0.00000 -0.00005 2.82641 r16 2.00983 0.00009 0.00008 0.00000 0.00008 2.00991 r17 2.01993 -0.00006 -0.00006 0.00000 -0.00006 2.01988 r18 2.02075 0.00005 0.00006 0.00000 0.00006 2.02080 r19 2.01420 -0.00035 -0.00010 0.00000 -0.00010 2.01409 r20 2.06847 0.00011 -0.00008 0.00000 -0.00008 2.06839 r21 2.05570 -0.00003 0.00005 0.00000 0.00005 2.05575 r22 2.05492 0.00016 -0.00004 0.00000 -0.00004 2.05488 r23 2.05639 -0.00002 -0.00003 0.00000 -0.00003 2.05636 r24 2.05871 -0.00002 0.00001 0.00000 0.00001 2.05872 r25 2.05022 0.00001 -0.00023 0.00000 -0.00023 2.04999 r26 2.04955 -0.00012 0.00029 0.00000 0.00029 2.04984 r27 2.05707 -0.00003 -0.00001 0.00000 -0.00001 2.05707 r28 2.05469 0.00011 0.00007 0.00000 0.00007 2.05477 r29 2.05177 -0.00004 -0.00006 0.00000 -0.00006 2.05171 r30 2.05721 0.00004 -0.00004 0.00000 -0.00004 2.05717 r31 2.04435 -0.00005 -0.00029 0.00000 -0.00029 2.04406 r32 2.05624 -0.00003 0.00029 0.00000 0.00029 2.05653 r33 2.05832 -0.00001 0.00005 0.00000 0.00005 2.05837 r34 2.05658 0.00000 -0.00010 0.00000 -0.00010 2.05648 r35 2.04909 -0.00004 0.00004 0.00000 0.00004 2.04913 r36 2.05397 0.00007 0.00019 0.00000 0.00019 2.05415 r37 2.05614 -0.00020 -0.00019 0.00000 -0.00019 2.05596 r38 2.05646 -0.00001 0.00004 0.00000 0.00004 2.05650 r39 2.03844 0.00012 0.00012 0.00000 0.00012 2.03856 r40 2.03669 -0.00005 -0.00009 0.00000 -0.00009 2.03660 r41 2.04017 -0.00010 -0.00003 0.00000 -0.00003 2.04014 a1 2.12278 0.00193 -0.00011 0.00000 -0.00011 2.12267 a2 2.08182 0.00138 -0.00001 0.00000 -0.00001 2.08181 a3 2.11712 0.00026 0.00008 0.00000 0.00008 2.11721 a4 2.11549 0.00251 0.00011 0.00000 0.00011 2.11560 a5 2.16807 -0.00232 -0.00078 0.00000 -0.00078 2.16729 a6 1.90928 -0.00174 -0.00190 0.00000 -0.00190 1.90738 a7 1.90860 -0.00042 0.00093 0.00000 0.00093 1.90953 a8 1.99883 0.00085 0.00145 0.00000 0.00145 2.00028 a9 1.90446 -0.00015 -0.00014 0.00000 -0.00014 1.90432 a10 2.01148 0.00091 0.00079 0.00000 0.00079 2.01227 a11 1.96145 0.00090 -0.00168 0.00000 -0.00168 1.95977 a12 1.91368 0.00083 0.00133 0.00000 0.00133 1.91501 a13 1.90835 0.00144 -0.00036 0.00000 -0.00036 1.90799 a14 2.11047 0.00084 0.00101 0.00000 0.00101 2.11148 a15 2.04843 0.00022 0.00027 0.00000 0.00027 2.04870 a16 2.11907 -0.00006 -0.00008 0.00000 -0.00008 2.11900 a17 2.03752 -0.00005 -0.00021 0.00000 -0.00021 2.03732 a18 2.05804 -0.00030 0.00014 0.00000 0.00014 2.05819 a19 1.84224 0.00020 0.00045 0.00000 0.00045 1.84268 a20 1.90190 0.00007 -0.00014 0.00000 -0.00014 1.90176 a21 1.98751 -0.00058 0.00054 0.00000 0.00054 1.98804 a22 1.96434 0.00010 -0.00057 0.00000 -0.00057 1.96377 a23 1.86442 -0.00003 -0.00028 0.00000 -0.00028 1.86414 a24 1.98356 0.00002 0.00025 0.00000 0.00025 1.98381 a25 1.98235 -0.00006 -0.00030 0.00000 -0.00030 1.98205 a26 1.90099 0.00004 -0.00059 0.00000 -0.00059 1.90040 a27 1.95020 -0.00009 0.00019 0.00000 0.00019 1.95039 a28 1.99028 0.00007 0.00046 0.00000 0.00046 1.99074 a29 1.87855 -0.00011 0.00053 0.00000 0.00053 1.87908 a30 1.99747 -0.00005 0.00048 0.00000 0.00048 1.99795 a31 1.96173 -0.00006 -0.00098 0.00000 -0.00098 1.96075 a32 1.92519 -0.00004 -0.00074 0.00000 -0.00074 1.92445 a33 1.89569 -0.00018 0.00132 0.00000 0.00132 1.89702 a34 2.03479 0.00022 -0.00038 0.00000 -0.00038 2.03441 a35 1.98822 0.00017 -0.00105 0.00000 -0.00105 1.98717 a36 1.94307 0.00014 0.00031 0.00000 0.00031 1.94338 a37 1.91545 -0.00021 0.00043 0.00000 0.00043 1.91588 a38 1.90080 0.00004 0.00017 0.00000 0.00017 1.90097 a39 1.89936 -0.00005 -0.00008 0.00000 -0.00008 1.89928 a40 1.90312 0.00010 -0.00005 0.00000 -0.00005 1.90307 d1 0.01032 -0.00172 0.00020 0.00000 0.00020 0.01052 d2 -0.01628 -0.00067 -0.00036 0.00000 -0.00036 -0.01664 d3 0.02674 -0.00145 0.00058 0.00000 0.00058 0.02733 d4 3.23674 -0.00071 0.00070 0.00000 0.00070 3.23744 d6 4.86338 -0.00015 -0.00455 0.00000 -0.00455 4.85883 d7 2.77737 0.00003 -0.00586 0.00000 -0.00586 2.77152 d8 0.68822 -0.00022 -0.00411 0.00000 -0.00411 0.68411 d10 3.09646 -0.00046 -0.00998 0.00000 -0.00998 3.08649 d11 1.09835 -0.00030 -0.00905 0.00000 -0.00905 1.08930 d12 5.24051 -0.00036 -0.00679 0.00000 -0.00679 5.23372 d13 3.11719 0.00037 0.00211 0.00000 0.00211 3.11931 d14 3.14190 0.00003 0.00083 0.00000 0.00083 3.14273 d15 3.15808 -0.00006 0.00014 0.00000 0.00014 3.15822 d16 3.11520 -0.00003 -0.00051 0.00000 -0.00051 3.11469 d17 3.11038 0.00020 -0.00060 0.00000 -0.00060 3.10978 d18 8.07886 0.00006 0.00206 0.00000 0.00206 8.08092 d19 3.68655 0.00009 -0.01353 0.00000 -0.01353 3.67302 d20 1.62053 -0.00020 -0.01386 0.00000 -0.01386 1.60667 d21 5.75230 -0.00025 -0.01384 0.00000 -0.01384 5.73845 d22 3.08060 -0.00009 0.00195 0.00000 0.00195 3.08255 d23 1.02138 -0.00004 0.00194 0.00000 0.00194 1.02332 d24 5.13300 -0.00023 0.00174 0.00000 0.00174 5.13475 d25 3.08623 -0.00003 -0.00634 0.00000 -0.00634 3.07989 d26 1.02616 0.00000 -0.00602 0.00000 -0.00602 1.02013 d27 5.17385 -0.00014 -0.00666 0.00000 -0.00666 5.16719 d28 3.59013 -0.00003 -0.00025 0.00000 -0.00025 3.58988 d29 1.51275 0.00008 -0.00086 0.00000 -0.00086 1.51189 d30 5.63857 -0.00028 -0.00043 0.00000 -0.00043 5.63814 d31 3.61266 -0.00012 -0.00344 0.00000 -0.00344 3.60922 d32 1.57828 -0.00018 -0.00385 0.00000 -0.00385 1.57442 d33 5.76251 -0.00037 -0.00535 0.00000 -0.00535 5.75716 d34 1.02043 0.00003 -0.00345 0.00000 -0.00345 1.01698 d35 -1.10041 -0.00001 -0.00315 0.00000 -0.00315 -1.10356 d36 3.12033 -0.00017 -0.00392 0.00000 -0.00392 3.11641 d37 -3.96932 0.00016 -0.03612 0.00000 -0.03612 -4.00544 d38 0.23388 -0.00042 -0.03662 0.00000 -0.03662 0.19726 d39 -1.86158 0.00012 -0.03560 0.00000 -0.03560 -1.89719 d5 10.05033 -0.00026 0.00154 0.00000 0.00154 10.05187 d9 6.02139 0.02307 0.00000 0.00000 0.00000 6.02139 Item Value Threshold Converged? Maximum Force 0.002508 0.002500 NO RMS Force 0.000551 0.001667 YES Maximum Displacement 0.036624 0.010000 NO RMS Displacement 0.006482 0.006667 YES Predicted change in Energy=-1.738757D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.367633( 1) 3 3 N 2 1.339327( 2) 1 121.620( 42) 4 4 C 3 1.346525( 3) 2 119.279( 43) 1 0.603( 82) 0 5 5 C 4 1.361317( 4) 3 121.307( 44) 2 -0.953( 83) 0 6 6 C 1 1.400514( 5) 2 121.215( 45) 3 1.566( 84) 0 7 7 C 6 1.532853( 6) 1 124.177( 46) 2 185.491( 85) 0 8 8 Si 7 1.967643( 7) 6 109.285( 47) 1 575.930( 86) 0 9 9 C 8 1.896118( 8) 7 109.408( 48) 6 278.391( 87) 0 10 10 C 8 1.878687( 9) 7 114.608( 49) 6 158.796( 88) 0 11 11 C 8 1.886328( 10) 7 109.109( 50) 6 39.197( 89) 0 12 12 Si 7 1.938999( 11) 6 115.295( 51) 1 345.000( 90) 0 13 13 C 12 1.883869( 12) 7 112.286( 52) 6 176.843( 91) 0 14 14 C 12 1.901286( 13) 7 109.722( 53) 6 62.412( 92) 0 15 15 C 12 1.883977( 14) 7 109.320( 54) 6 299.870( 93) 0 16 16 C 3 1.495669( 15) 2 120.979( 55) 1 178.723( 94) 0 17 17 H 1 1.063599( 16) 2 117.382( 56) 3 180.065( 95) 0 18 18 H 2 1.068872( 17) 1 121.409( 57) 6 180.953( 96) 0 19 19 H 4 1.069363( 18) 3 116.730( 58) 2 178.459( 97) 0 20 20 H 5 1.065811( 19) 4 117.926( 59) 3 178.177( 98) 0 21 21 H 7 1.094547( 20) 6 105.578( 60) 1 463.002( 99) 0 22 22 H 9 1.087856( 21) 8 108.963( 61) 7 210.449(100) 0 23 23 H 9 1.087397( 22) 8 113.906( 62) 7 92.055(101) 0 24 24 H 9 1.088180( 23) 8 112.516( 63) 7 328.789(102) 0 25 25 H 10 1.089429( 24) 8 106.807( 64) 7 176.617(103) 0 26 26 H 10 1.084806( 25) 8 113.664( 65) 7 58.632(104) 0 27 27 H 10 1.084730( 26) 8 113.563( 66) 7 294.199(105) 0 28 28 H 11 1.088552( 27) 8 108.885( 67) 7 176.465(106) 0 29 29 H 11 1.087336( 28) 8 111.749( 68) 7 58.449(107) 0 30 30 H 11 1.085716( 29) 8 114.061( 69) 7 296.058(108) 0 31 31 H 13 1.088609( 30) 12 107.663( 70) 7 205.685(109) 0 32 32 H 13 1.081671( 31) 12 114.474( 71) 7 86.625(110) 0 33 33 H 13 1.088269( 32) 12 112.343( 72) 7 323.041(111) 0 34 34 H 14 1.089242( 33) 12 110.263( 73) 7 206.793(112) 0 35 35 H 14 1.088242( 34) 12 108.691( 74) 7 90.208(113) 0 36 36 H 14 1.084351( 35) 12 116.563( 75) 7 329.861(114) 0 37 37 H 15 1.087010( 36) 12 113.856( 76) 7 58.269(115) 0 38 38 H 15 1.087965( 37) 12 111.347( 77) 7 -63.229(116) 0 39 39 H 15 1.088251( 38) 12 109.772( 78) 7 178.557(117) 0 40 40 H 16 1.078760( 39) 3 108.918( 79) 2 -229.495(118) 0 41 41 H 16 1.077721( 40) 3 108.820( 80) 2 11.302(119) 0 42 42 H 16 1.079597( 41) 3 109.038( 81) 2 -108.701(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.367633 3 7 0 1.140494 0.000000 2.069824 4 6 0 2.317006 0.012355 1.414998 5 6 0 2.369563 0.005480 0.054713 6 6 0 1.197315 -0.032726 -0.725813 7 6 0 1.282822 0.086340 -2.251641 8 14 0 2.732491 -1.067898 -2.913315 9 6 0 4.392013 -0.173048 -2.712087 10 6 0 2.593163 -1.536618 -4.727248 11 6 0 2.733888 -2.680172 -1.934129 12 14 0 -0.391511 -0.163034 -3.197231 13 6 0 -0.208392 0.094568 -5.054398 14 6 0 -1.625978 1.188653 -2.683500 15 6 0 -1.062801 -1.885168 -2.832546 16 6 0 1.123925 0.028574 3.565128 17 1 0 -0.944434 0.001072 -0.489170 18 1 0 -0.912192 0.009756 1.924677 19 1 0 3.201466 0.037543 2.015524 20 1 0 3.328865 0.045908 -0.407950 21 1 0 1.614236 1.110780 -2.448418 22 1 0 5.067424 -0.499395 -3.499963 23 1 0 4.896134 -0.385555 -1.772334 24 1 0 4.296979 0.907004 -2.804768 25 1 0 3.481454 -2.118120 -4.971477 26 1 0 2.574417 -0.683601 -5.397184 27 1 0 1.735597 -2.162873 -4.948663 28 1 0 3.495650 -3.340818 -2.344265 29 1 0 1.783132 -3.201530 -2.015042 30 1 0 2.952677 -2.556411 -0.877913 31 1 0 -1.179891 0.394061 -5.443708 32 1 0 0.097053 -0.787338 -5.601169 33 1 0 0.487927 0.895776 -5.294259 34 1 0 -2.647952 0.830660 -2.801214 35 1 0 -1.513359 2.037366 -3.355270 36 1 0 -1.528011 1.577240 -1.675919 37 1 0 -1.228056 -2.077883 -1.775596 38 1 0 -0.392059 -2.658084 -3.201834 39 1 0 -2.015728 -2.023795 -3.339499 40 1 0 1.773723 -0.748085 3.936996 41 1 0 0.117550 -0.153184 3.905211 42 1 0 1.458488 0.997976 3.902555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367633 0.000000 3 N 2.363238 1.339327 0.000000 4 C 2.714938 2.317523 1.346525 0.000000 5 C 2.370201 2.708988 2.360362 1.361317 0.000000 6 C 1.400514 2.411877 2.796405 2.416363 1.408845 7 C 2.592869 3.840863 4.324669 3.810413 2.550846 8 Si 4.134527 5.189742 5.339150 4.480387 3.176956 9 C 5.164798 5.996986 5.785239 4.623079 3.431816 10 C 5.606475 6.799505 7.118400 6.340565 5.029435 11 C 4.289327 5.055601 5.074827 4.317423 3.361689 12 Si 3.225236 4.584523 5.487758 5.351587 4.269317 13 C 5.059576 6.426108 7.251412 6.945321 5.723357 14 C 3.355275 4.524200 5.626753 5.807623 4.986186 15 C 3.564649 4.724925 5.695752 5.750245 4.867436 16 C 3.738203 2.468401 1.495669 2.459017 3.724937 17 H 1.063599 2.083189 3.300814 3.776635 3.358333 18 H 2.129923 1.068872 2.057834 3.269174 3.777128 19 H 3.783270 3.266582 2.062030 1.069363 2.130228 20 H 3.354083 3.773082 3.306121 2.085216 1.065811 21 H 3.135975 4.289736 4.676833 4.077549 2.838640 22 H 6.178829 7.044266 6.833206 5.655399 4.491000 23 H 5.221297 5.829252 5.386619 4.119383 3.142383 24 H 5.210893 6.057691 5.877729 4.746274 3.564311 25 H 6.428261 7.535999 7.716634 6.832417 5.568534 26 H 6.018682 7.270329 7.634111 6.852477 5.499089 27 H 5.672705 6.898255 7.368265 6.750247 5.489758 28 H 5.373659 6.095804 6.015979 5.173493 4.268592 29 H 4.182075 4.987169 5.229618 4.730672 3.861697 30 H 4.003033 4.505110 4.302138 3.501439 2.788027 31 H 5.584029 6.924002 7.873539 7.708167 6.556085 32 H 5.657068 7.013810 7.781568 7.402317 6.146696 33 H 5.391629 6.739532 7.447011 7.009999 5.739746 34 H 3.943152 5.008087 6.226502 6.564821 5.832041 35 H 4.207013 5.361617 6.373809 6.444209 5.552804 36 H 2.762464 3.753094 4.862015 5.175595 4.544953 37 H 2.996408 3.963030 4.971406 5.207345 4.542388 38 H 4.179816 5.300864 6.099549 5.982091 5.032517 39 H 4.394447 5.505997 6.581661 6.747128 5.905033 40 H 4.382426 3.210506 2.108778 2.689591 3.999375 41 H 3.909982 2.544913 2.106781 3.326585 4.463526 42 H 4.284049 3.090141 2.110919 2.810061 4.076885 6 7 8 9 10 6 C 0.000000 7 C 1.532853 0.000000 8 Si 2.865922 1.967643 0.000000 9 C 3.764448 3.153785 1.896118 0.000000 10 C 4.496839 3.237224 1.878687 3.025897 0.000000 11 C 3.290905 3.140063 1.886328 3.104877 3.021428 12 Si 2.940962 1.938999 3.264777 4.808072 3.624356 13 C 4.552897 3.174782 3.818947 5.169310 3.258298 14 C 3.646271 3.140495 4.913358 6.170191 5.422652 15 C 3.602498 3.118692 3.883129 5.718466 4.132487 16 C 4.292006 5.819225 6.764610 7.079864 8.565744 17 H 2.155048 2.841520 4.531991 5.783540 5.730652 18 H 3.387761 4.718642 6.152334 7.047524 7.676385 19 H 3.396541 4.678918 5.073006 4.879760 6.950754 20 H 2.156554 2.754473 2.805900 2.547013 4.658538 21 H 2.109217 1.094547 2.492641 3.071446 3.627682 22 H 4.784499 4.027978 2.473715 1.087856 2.950259 23 H 3.860175 3.675384 2.539445 1.087397 3.919201 24 H 3.848774 3.172473 2.521834 1.088180 3.545449 25 H 5.252792 4.134143 2.428980 3.117252 1.089429 26 H 4.913426 3.486470 2.518388 3.282387 1.084806 27 H 4.760225 3.540890 2.517024 4.002277 1.084730 28 H 4.341106 4.080515 2.464223 3.312631 3.122215 29 H 3.470824 3.334124 2.502111 4.057565 3.283922 30 H 3.077892 3.414627 2.531208 3.334111 3.998326 31 H 5.300169 4.043382 4.883334 6.231331 4.298462 32 H 5.054613 3.659057 3.774759 5.212564 2.748768 33 H 4.715511 3.247240 3.816147 4.801237 3.266505 34 H 4.454078 4.038196 5.706685 7.111714 6.064891 35 H 4.306632 3.583731 5.278753 6.338220 5.614196 36 H 3.304859 3.233422 5.165247 6.259700 5.999233 37 H 3.341727 3.348878 4.242688 6.007544 4.858696 38 H 3.943260 3.352605 3.517776 5.413188 3.534986 39 H 4.595581 4.064055 4.862196 6.699109 4.837878 40 H 4.752449 6.263902 6.924469 7.169129 8.738557 41 H 4.756762 6.270730 7.359817 7.877821 9.086358 42 H 4.748931 6.223830 7.235122 7.330100 9.065602 11 12 13 14 15 11 C 0.000000 12 Si 4.207081 0.000000 13 C 5.108060 1.883869 0.000000 14 C 5.876887 1.901286 2.971150 0.000000 15 C 3.981712 1.883977 3.096126 3.128540 0.000000 16 C 6.338069 6.932731 8.722136 6.924818 7.026693 17 H 4.775670 2.768799 4.625127 2.586491 3.010535 18 H 5.951470 5.151205 7.014985 4.809843 5.122947 19 H 4.817091 6.334235 7.849471 6.834479 6.736808 20 H 3.180366 4.654561 5.839866 5.570858 5.375356 21 H 3.986155 2.491253 3.338532 3.249663 4.036060 22 H 3.557107 5.477659 5.532025 6.951097 6.320243 23 H 3.157016 5.480787 6.087582 6.770989 6.235527 24 H 4.008628 4.825033 5.100908 5.930889 6.043529 25 H 3.178087 4.687234 4.303235 6.500419 5.027877 26 H 4.000559 3.729277 2.909824 5.339731 4.609825 27 H 3.217390 3.404623 2.980992 5.259647 3.519390 28 H 1.088552 5.092728 5.732942 6.845602 4.810074 29 H 1.087336 3.919069 4.905927 5.598444 3.240441 30 H 1.085716 4.721343 5.870527 6.184637 4.516107 31 H 6.089805 2.445109 1.088609 2.906736 3.467962 32 H 4.897234 2.531278 1.081671 3.922521 3.196211 33 H 5.396500 2.508389 1.088269 3.372007 4.024728 34 H 6.483979 2.497156 3.401489 1.089242 3.144743 35 H 6.504915 2.474930 2.892134 1.088242 3.982777 36 H 6.029595 2.575767 3.918397 1.084351 3.680010 37 H 4.010597 2.527351 4.063225 3.413633 1.087010 38 H 3.373294 2.495055 3.323074 4.072912 1.087965 39 H 4.996474 2.474016 3.270291 3.301828 1.088251 40 H 6.254997 7.478484 9.245757 7.690246 7.427350 41 H 6.879593 7.120669 8.968959 6.946332 7.056229 42 H 7.015861 7.428149 9.155416 7.275054 7.747968 16 17 18 19 20 16 C 0.000000 17 H 4.551505 0.000000 18 H 2.614805 2.414078 0.000000 19 H 2.591820 4.843894 4.114755 0.000000 20 H 4.543942 4.274306 4.840353 2.426835 0.000000 21 H 6.129789 3.408356 5.169047 4.857769 2.870090 22 H 8.108357 6.742238 8.089609 5.847282 3.588940 23 H 6.549012 5.992347 6.896435 4.171184 2.122271 24 H 7.170459 5.801303 7.092825 5.019096 2.724604 25 H 9.112621 6.646091 8.449196 7.317339 5.052927 26 H 9.106819 6.077803 8.139216 7.474054 5.098415 27 H 8.812561 5.634918 7.679447 7.449195 5.294836 28 H 7.204083 5.858664 6.991372 5.523371 3.904746 29 H 6.481237 4.474881 5.753131 5.361784 3.939275 30 H 5.455923 4.677533 5.420049 3.893901 2.671038 31 H 9.305927 4.975673 7.383255 8.658149 6.768231 32 H 9.259653 5.276250 7.634939 8.266307 6.173203 33 H 8.924420 5.093234 7.406646 7.844284 5.715699 34 H 7.443165 2.989270 5.101058 7.618773 6.485822 35 H 7.673488 3.561558 5.687746 7.421207 6.008306 36 H 6.074513 2.057484 3.974988 6.193979 5.248045 37 H 6.204217 2.461176 4.260285 6.202280 5.210227 38 H 7.436943 3.838590 5.802502 6.884814 5.381695 39 H 7.857704 3.656793 5.750189 7.755289 6.437572 40 H 1.078760 5.247910 3.440623 2.519467 4.682675 41 H 1.077721 4.523516 2.238176 3.621855 5.381035 42 H 1.079597 5.104420 3.241713 2.742497 4.794288 21 22 23 24 25 21 H 0.000000 22 H 3.952584 0.000000 23 H 3.669736 1.739828 0.000000 24 H 2.713968 1.747810 1.759436 0.000000 25 H 4.503124 2.702022 3.903539 3.809342 0.000000 26 H 3.582872 3.138226 4.314944 3.495406 1.749797 27 H 4.121015 3.995868 4.820469 4.536641 1.746580 28 H 4.833973 3.446708 3.319945 4.347204 2.897833 29 H 4.337322 4.504786 4.204688 4.880896 3.577511 30 H 4.207874 3.946976 3.047889 4.185112 4.150780 31 H 4.158436 6.603435 7.141769 6.101084 5.316221 32 H 3.980519 5.403940 6.152445 5.322596 3.690754 33 H 3.068160 5.112513 5.786022 4.550447 4.260160 34 H 4.285928 7.860301 7.710448 6.945352 7.139676 35 H 3.385675 7.054275 7.032626 5.944813 6.695397 36 H 3.269259 7.151176 6.717998 5.971099 7.043517 37 H 4.324220 6.715514 6.353714 6.363549 5.691639 38 H 4.335573 5.878332 5.930670 5.903778 4.292704 39 H 4.878138 7.247109 7.274179 6.980386 5.735091 40 H 6.652393 8.137486 6.517463 7.386306 9.173561 41 H 6.648780 8.913906 7.424512 7.975929 9.693937 42 H 6.353884 8.370413 6.777605 7.283783 9.620337 26 27 28 29 30 26 H 0.000000 27 H 1.758703 0.000000 28 H 4.150878 3.356818 0.000000 29 H 4.290103 3.112427 1.749430 0.000000 30 H 4.906558 4.266986 1.749372 1.754160 0.000000 31 H 3.906194 3.909355 6.739181 5.784768 6.828609 32 H 2.487911 2.236669 5.355198 4.640204 5.795978 33 H 2.618867 3.321363 5.974746 5.405436 6.123455 34 H 6.025379 5.726106 7.440019 6.042445 6.821905 35 H 5.318175 5.544062 7.418704 6.333174 6.869175 36 H 5.982402 5.945624 7.061951 5.823686 6.148207 37 H 5.433113 4.342674 4.922579 3.222913 4.302715 38 H 4.185466 2.797064 4.039287 2.536783 4.074090 39 H 5.205730 4.084262 5.753289 4.191967 5.570291 40 H 9.368681 8.997667 7.010102 6.437875 5.276677 41 H 9.635979 9.222148 7.786432 6.864108 6.057369 42 H 9.516204 9.402756 7.873876 7.263553 6.141591 31 32 33 34 35 31 H 0.000000 32 H 1.746736 0.000000 33 H 1.748048 1.754950 0.000000 34 H 3.054275 4.241783 4.006651 0.000000 35 H 2.678287 3.951764 3.011321 1.746545 0.000000 36 H 3.964509 4.862062 4.197712 1.754405 1.741308 37 H 4.423559 4.249286 4.916120 3.395235 4.417244 38 H 3.868109 3.081515 4.216935 4.173834 4.829918 39 H 3.312454 3.332840 4.314310 2.972773 4.092146 40 H 9.900805 9.684490 9.464228 8.212620 8.469994 41 H 9.454370 9.527531 9.266485 7.320662 7.757124 42 H 9.730282 9.765327 9.248450 7.863292 7.911273 36 37 38 39 40 36 H 0.000000 37 H 3.668764 0.000000 38 H 4.642927 1.752050 0.000000 39 H 3.996601 1.751898 1.748592 0.000000 40 H 6.914723 6.588835 7.700753 8.302696 0.000000 41 H 6.070523 6.147088 7.552769 7.780482 1.760064 42 H 6.354061 6.994271 8.201442 8.581878 1.774624 41 42 41 H 0.000000 42 H 1.767283 0.000000 Interatomic angles: C1-C2-N3=121.6202 C2-N3-C4=119.2789 N3-C4-C5=121.3071 C2-C1-C6=121.2148 C1-C6-C7=124.1767 C6-C7-Si8=109.2851 C7-Si8-C9=109.4079 C7-Si8-C10=114.6077 C9-Si8-C10=106.5661 C7-Si8-C11=109.1092 C9-Si8-C11=110.3427 C10-Si8-C11=106.739 C6-C7-Si12=115.2948 Si8-C7-Si12=113.3754 C7-Si12-C13=112.2863 C7-Si12-C14=109.7218 C13-Si12-C14=103.4308 C7-Si12-C15=109.3199 C13-Si12-C15=110.5153 C14-Si12-C15=111.482 C2-N3-C16=120.9791 C4-N3-C16=119.7155 C2-C1-H17=117.3819 C6-C1-H17=121.3858 C1-C2-H18=121.4095 N3-C2-H18=116.9677 N3-C4-H19=116.7296 C5-C4-H19=121.9605 C4-C5-H20=117.9255 C6-C7-H21=105.5778 Si8-C7-H21=105.3967 Si12-C7-H21=107.1069 Si8-C9-H22=108.9629 Si8-C9-H23=113.9063 H22-C9-H23=106.2273 Si8-C9-H24=112.5158 H22-C9-H24=106.8752 H23-C9-H24=107.9424 Si8-C10-H25=106.8074 Si8-C10-H26=113.6642 H25-C10-H26=107.1793 Si8-C10-H27=113.5631 H25-C10-H27=106.8995 H26-C10-H27=108.3161 Si8-C11-H28=108.8849 Si8-C11-H29=111.7493 H28-C11-H29=107.029 Si8-C11-H30=114.0612 H28-C11-H30=107.1393 H29-C11-H30=107.653 Si12-C13-H31=107.6635 Si12-C13-H32=114.4742 H31-C13-H32=107.1898 Si12-C13-H33=112.3429 H31-C13-H33=106.8365 H32-C13-H33=107.9486 Si12-C14-H34=110.2627 Si12-C14-H35=108.691 H34-C14-H35=106.6609 Si12-C14-H36=116.563 H34-C14-H36=107.6357 H35-C14-H36=106.5448 Si12-C15-H37=113.8565 Si12-C15-H38=111.3472 H37-C15-H38=107.3267 Si12-C15-H39=109.7719 H37-C15-H39=107.2927 H38-C15-H39=106.9316 N3-C16-H40=108.9175 N3-C16-H41=108.8205 H40-C16-H41=109.4073 N3-C16-H42=109.038 H40-C16-H42=110.6134 H41-C16-H42=110.0103 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.582590 -1.230633 0.066936 2 6 0 -2.940119 -1.226392 0.232824 3 7 0 -3.669396 -0.122284 0.025708 4 6 0 -3.054160 1.009232 -0.367085 5 6 0 -1.704602 1.057567 -0.538958 6 6 0 -0.892161 -0.067615 -0.296569 7 6 0 0.605925 -0.020428 -0.617738 8 14 0 1.357873 1.675759 0.037350 9 6 0 1.005588 3.049082 -1.221673 10 6 0 3.217651 1.656363 0.302520 11 6 0 0.576113 2.095823 1.701871 12 14 0 1.621334 -1.576786 -0.064192 13 6 0 3.429204 -1.472033 -0.583418 14 6 0 0.986849 -3.116413 -0.981724 15 6 0 1.481533 -1.780246 1.803542 16 6 0 -5.156555 -0.141023 0.183926 17 1 0 -1.070434 -2.144926 0.248615 18 1 0 -3.468384 -2.108529 0.524813 19 1 0 -3.678250 1.859155 -0.545070 20 1 0 -1.277274 1.972575 -0.879697 21 1 0 0.670997 0.035048 -1.708940 22 1 0 1.807035 3.783352 -1.177381 23 1 0 0.083585 3.593860 -1.033097 24 1 0 0.972839 2.678514 -2.244288 25 1 0 3.503548 2.663786 0.602882 26 1 0 3.782522 1.416248 -0.591946 27 1 0 3.535590 0.988569 1.095997 28 1 0 1.039610 3.000885 2.090432 29 1 0 0.744848 1.311380 2.435681 30 1 0 -0.493094 2.278582 1.655232 31 1 0 3.807792 -2.489107 -0.668865 32 1 0 4.067346 -0.951238 0.117695 33 1 0 3.553054 -1.006570 -1.559294 34 1 0 1.174853 -4.011899 -0.390787 35 1 0 1.550331 -3.228501 -1.905951 36 1 0 -0.061909 -3.118821 -1.257256 37 1 0 0.459806 -1.886950 2.158903 38 1 0 1.920306 -0.934055 2.328047 39 1 0 2.028063 -2.666783 2.119207 40 1 0 -5.452427 0.688196 0.807287 41 1 0 -5.444201 -1.065454 0.657391 42 1 0 -5.615335 -0.066658 -0.790507 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5641748 0.3080175 0.2305325 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1424.3266113927 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65661509 A.U. after 10 cycles Convg = 0.7686D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000843363 -0.011028546 -0.000956711 2 6 0.000021009 -0.000150590 -0.000028195 3 7 -0.000390236 0.000564080 0.000008927 4 6 -0.000035987 -0.000114623 -0.000007619 5 6 0.000167296 -0.000196619 0.000187061 6 6 0.001899438 0.020508658 0.001607477 7 6 0.001004286 -0.015966629 -0.000967798 8 14 -0.000256878 -0.000458530 0.000107217 9 6 -0.000059868 0.000219479 -0.000208896 10 6 -0.000138301 0.000055753 -0.000078806 11 6 0.000110389 0.000112489 0.000223557 12 14 -0.001426031 0.007079205 0.000333023 13 6 0.000123874 -0.000128274 0.000130639 14 6 0.000000456 -0.000040856 0.000045490 15 6 0.000068370 -0.000169421 -0.000499074 16 6 0.000265743 -0.000354706 0.000002140 17 1 0.000117016 -0.000142367 0.000047852 18 1 0.000033457 0.000024754 -0.000043843 19 1 0.000022153 0.000022163 0.000042457 20 1 -0.000202953 -0.000141213 0.000267034 21 1 0.000034432 0.000079506 -0.000106420 22 1 -0.000023302 0.000057971 0.000008281 23 1 -0.000164990 -0.000079571 0.000228852 24 1 0.000085842 -0.000007824 -0.000108345 25 1 -0.000031979 0.000036703 -0.000006872 26 1 -0.000034065 0.000089046 -0.000088896 27 1 0.000081321 0.000030175 0.000024825 28 1 -0.000031705 -0.000004564 0.000013923 29 1 -0.000102732 -0.000000142 -0.000041221 30 1 0.000051915 -0.000048169 -0.000038425 31 1 -0.000045819 -0.000003505 0.000031406 32 1 0.000081661 -0.000172655 -0.000032150 33 1 -0.000128657 0.000040944 0.000055421 34 1 0.000026550 -0.000014522 -0.000115313 35 1 0.000169729 -0.000004213 0.000014280 36 1 -0.000292687 0.000097065 -0.000252199 37 1 -0.000031279 -0.000040932 0.000038576 38 1 -0.000165919 0.000022004 0.000095325 39 1 0.000002593 0.000122922 0.000042304 40 1 0.000148341 -0.000020546 0.000057596 41 1 -0.000014362 0.000225380 -0.000039109 42 1 -0.000094756 -0.000099281 0.000006229 ------------------------------------------------------------------- Cartesian Forces: Max 0.020508658 RMS 0.002614958 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000453( 1) 3 N 2 0.000160( 2) 1 0.001893( 42) 4 C 3 -0.000285( 3) 2 0.001334( 43) 1 -0.001922( 82) 0 5 C 4 -0.000453( 4) 3 0.000245( 44) 2 -0.000723( 83) 0 6 C 1 0.000187( 5) 2 0.002172( 45) 3 -0.001328( 84) 0 7 C 6 0.000378( 6) 1 -0.001096( 46) 2 -0.000484( 85) 0 8 Si 7 -0.000392( 7) 6 0.000521( 47) 1 0.000690( 86) 0 9 C 8 -0.000061( 8) 7 -0.000661( 48) 6 -0.000233( 87) 0 10 C 8 0.000101( 9) 7 -0.000821( 49) 6 0.000362( 88) 0 11 C 8 0.000031( 10) 7 -0.000319( 50) 6 -0.000394( 89) 0 12 Si 7 0.000578( 11) 6 0.003466( 51) 1 0.023167( 90) 0 13 C 12 -0.000216( 12) 7 0.000043( 52) 6 0.000645( 91) 0 14 C 12 0.000006( 13) 7 0.001519( 53) 6 0.001098( 92) 0 15 C 12 0.000042( 14) 7 0.001345( 54) 6 -0.000557( 93) 0 16 C 3 0.000019( 15) 2 0.000757( 55) 1 0.000420( 94) 0 17 H 1 -0.000126( 16) 2 0.000023( 56) 3 -0.000254( 95) 0 18 H 2 -0.000051( 17) 1 -0.000041( 57) 6 -0.000043( 96) 0 19 H 4 0.000043( 18) 3 -0.000046( 58) 2 -0.000038( 97) 0 20 H 5 -0.000304( 19) 4 -0.000300( 59) 3 0.000238( 98) 0 21 H 7 0.000104( 20) 6 0.000185( 60) 1 0.000011( 99) 0 22 H 9 -0.000038( 21) 8 0.000044( 61) 7 0.000089( 100) 0 23 H 9 0.000137( 22) 8 -0.000479( 62) 7 -0.000213( 101) 0 24 H 9 -0.000006( 23) 8 0.000139( 63) 7 -0.000229( 102) 0 25 H 10 -0.000044( 24) 8 0.000027( 64) 7 -0.000034( 103) 0 26 H 10 0.000126( 25) 8 0.000035( 65) 7 -0.000058( 104) 0 27 H 10 -0.000087( 26) 8 -0.000006( 66) 7 -0.000046( 105) 0 28 H 11 -0.000025( 27) 8 0.000041( 67) 7 -0.000028( 106) 0 29 H 11 0.000093( 28) 8 -0.000123( 68) 7 -0.000003( 107) 0 30 H 11 -0.000032( 29) 8 0.000077( 69) 7 -0.000119( 108) 0 31 H 13 0.000029( 30) 12 -0.000096( 70) 7 -0.000018( 109) 0 32 H 13 0.000180( 31) 12 -0.000132( 71) 7 -0.000057( 110) 0 33 H 13 -0.000064( 32) 12 -0.000082( 72) 7 -0.000237( 111) 0 34 H 14 -0.000008( 33) 12 -0.000123( 73) 7 -0.000199( 112) 0 35 H 14 0.000005( 34) 12 -0.000241( 74) 7 -0.000241( 113) 0 36 H 14 -0.000226( 35) 12 0.000669( 75) 7 -0.000060( 114) 0 37 H 15 0.000050( 36) 12 0.000081( 76) 7 0.000022( 115) 0 38 H 15 -0.000150( 37) 12 0.000248( 77) 7 0.000007( 116) 0 39 H 15 -0.000038( 38) 12 -0.000202( 78) 7 -0.000148( 117) 0 40 H 16 0.000124( 39) 3 0.000033( 79) 2 0.000194( 118) 0 41 H 16 -0.000037( 40) 3 -0.000049( 80) 2 -0.000434( 119) 0 42 H 16 -0.000117( 41) 3 0.000094( 81) 2 0.000109( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.023166874 RMS 0.002196002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 46 out of a maximum of 130 on scan point 19 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 38 39 41 40 42 44 45 46 Eigenvalues --- -0.00310 0.00057 0.00349 0.00521 0.00676 Eigenvalues --- 0.00977 0.01641 0.02923 0.03656 0.04196 Eigenvalues --- 0.05476 0.07252 0.07772 0.07849 0.07928 Eigenvalues --- 0.08198 0.08280 0.08323 0.08408 0.08561 Eigenvalues --- 0.09036 0.09222 0.09432 0.09648 0.10066 Eigenvalues --- 0.10566 0.11706 0.13110 0.13941 0.15893 Eigenvalues --- 0.17163 0.17794 0.18314 0.18465 0.18756 Eigenvalues --- 0.18931 0.19589 0.19828 0.20024 0.20173 Eigenvalues --- 0.20672 0.21774 0.22032 0.22657 0.23267 Eigenvalues --- 0.23332 0.24504 0.26835 0.28435 0.29502 Eigenvalues --- 0.30031 0.30204 0.30367 0.30725 0.31224 Eigenvalues --- 0.31710 0.31756 0.31951 0.32400 0.32611 Eigenvalues --- 0.33133 0.33322 0.33380 0.33722 0.33925 Eigenvalues --- 0.34145 0.34253 0.34720 0.35117 0.35161 Eigenvalues --- 0.35596 0.36405 0.36605 0.37399 0.37619 Eigenvalues --- 0.38121 0.38377 0.38413 0.38425 0.38461 Eigenvalues --- 0.38491 0.38516 0.38542 0.38607 0.38640 Eigenvalues --- 0.38700 0.38848 0.39138 0.39289 0.39299 Eigenvalues --- 0.39520 0.40014 0.40201 0.40624 0.40821 Eigenvalues --- 0.41170 0.41245 0.41296 0.41323 0.41611 Eigenvalues --- 0.43176 0.44063 0.46161 0.47274 0.49122 Eigenvalues --- 0.51338 0.51787 0.53960 0.56278 0.57901 Eigenvalues --- 0.61622 0.68799 0.73850 0.78769 0.83815 Eigenvalues --- 1.15086 2.15386 3.50368 24.157631000.00000 RFO step: Lambda=-3.21668929D-03. Quartic linear search produced a step of 0.10866. Maximum step size ( 0.071) exceeded in Quadratic search. -- Step size scaled by 0.014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.58445 0.00045 0.00001 0.00025 0.00027 2.58472 r2 2.53096 0.00016 -0.00002 -0.00030 -0.00032 2.53064 r3 2.54456 -0.00028 0.00003 0.00021 0.00024 2.54481 r4 2.57252 -0.00045 -0.00003 -0.00019 -0.00022 2.57230 r5 2.64659 0.00019 -0.00002 -0.00039 -0.00041 2.64618 r6 2.89667 0.00038 -0.00007 0.00013 0.00006 2.89673 r7 3.71831 -0.00039 0.00013 0.00005 0.00018 3.71849 r8 3.58314 -0.00006 -0.00007 -0.00035 -0.00042 3.58273 r9 3.55020 0.00010 -0.00002 0.00005 0.00003 3.55024 r10 3.56464 0.00003 0.00003 0.00012 0.00015 3.56479 r11 3.66418 0.00058 0.00001 -0.00016 -0.00016 3.66402 r12 3.56000 -0.00022 0.00000 0.00011 0.00011 3.56010 r13 3.59291 0.00001 0.00003 -0.00044 -0.00040 3.59251 r14 3.56020 0.00004 -0.00004 0.00011 0.00006 3.56027 r15 2.82641 0.00002 -0.00001 0.00000 -0.00001 2.82640 r16 2.00991 -0.00013 0.00001 -0.00015 -0.00015 2.00977 r17 2.01988 -0.00005 -0.00001 -0.00005 -0.00005 2.01982 r18 2.02080 0.00004 0.00001 0.00005 0.00006 2.02086 r19 2.01409 -0.00030 -0.00001 0.00003 0.00002 2.01411 r20 2.06839 0.00010 -0.00001 -0.00010 -0.00011 2.06829 r21 2.05575 -0.00004 0.00001 0.00006 0.00007 2.05582 r22 2.05488 0.00014 0.00000 -0.00015 -0.00015 2.05473 r23 2.05636 -0.00001 0.00000 0.00006 0.00006 2.05642 r24 2.05872 -0.00004 0.00000 0.00002 0.00002 2.05874 r25 2.04999 0.00013 -0.00003 0.00015 0.00012 2.05011 r26 2.04984 -0.00009 0.00003 -0.00018 -0.00014 2.04970 r27 2.05707 -0.00002 0.00000 -0.00005 -0.00005 2.05701 r28 2.05477 0.00009 0.00001 0.00002 0.00003 2.05480 r29 2.05171 -0.00003 -0.00001 0.00003 0.00003 2.05173 r30 2.05717 0.00003 0.00000 0.00005 0.00005 2.05722 r31 2.04406 0.00018 -0.00003 0.00003 0.00000 2.04406 r32 2.05653 -0.00006 0.00003 0.00002 0.00005 2.05658 r33 2.05837 -0.00001 0.00001 -0.00007 -0.00006 2.05831 r34 2.05648 0.00001 -0.00001 0.00019 0.00018 2.05666 r35 2.04913 -0.00023 0.00000 -0.00029 -0.00029 2.04884 r36 2.05415 0.00005 0.00002 0.00004 0.00006 2.05422 r37 2.05596 -0.00015 -0.00002 -0.00001 -0.00003 2.05593 r38 2.05650 -0.00004 0.00000 -0.00004 -0.00003 2.05646 r39 2.03856 0.00012 0.00001 0.00013 0.00014 2.03870 r40 2.03660 -0.00004 -0.00001 -0.00006 -0.00007 2.03653 r41 2.04014 -0.00012 0.00000 -0.00007 -0.00007 2.04007 a1 2.12267 0.00189 -0.00001 0.00003 0.00002 2.12269 a2 2.08181 0.00133 0.00000 0.00003 0.00003 2.08184 a3 2.11721 0.00025 0.00001 -0.00013 -0.00012 2.11709 a4 2.11560 0.00217 0.00001 0.00003 0.00004 2.11564 a5 2.16729 -0.00110 -0.00008 0.00092 0.00084 2.16813 a6 1.90738 0.00052 -0.00021 -0.00038 -0.00059 1.90680 a7 1.90953 -0.00066 0.00010 0.00008 0.00018 1.90971 a8 2.00028 -0.00082 0.00016 0.00000 0.00015 2.00043 a9 1.90432 -0.00032 -0.00002 -0.00141 -0.00143 1.90289 a10 2.01227 0.00347 0.00009 0.00247 0.00256 2.01483 a11 1.95977 0.00004 -0.00018 -0.00074 -0.00093 1.95884 a12 1.91501 0.00152 0.00014 0.00129 0.00144 1.91644 a13 1.90799 0.00134 -0.00004 0.00073 0.00069 1.90868 a14 2.11148 0.00076 0.00011 0.00087 0.00098 2.11246 a15 2.04870 0.00002 0.00003 -0.00012 -0.00009 2.04861 a16 2.11900 -0.00004 -0.00001 -0.00012 -0.00013 2.11887 a17 2.03732 -0.00005 -0.00002 -0.00013 -0.00015 2.03716 a18 2.05819 -0.00030 0.00002 0.00008 0.00010 2.05829 a19 1.84268 0.00018 0.00005 0.00006 0.00010 1.84278 a20 1.90176 0.00004 -0.00002 -0.00022 -0.00024 1.90153 a21 1.98804 -0.00048 0.00006 0.00158 0.00164 1.98968 a22 1.96377 0.00014 -0.00006 -0.00109 -0.00115 1.96262 a23 1.86414 0.00003 -0.00003 -0.00025 -0.00028 1.86386 a24 1.98381 0.00004 0.00003 -0.00095 -0.00092 1.98289 a25 1.98205 -0.00001 -0.00003 0.00108 0.00104 1.98309 a26 1.90040 0.00004 -0.00006 0.00050 0.00043 1.90083 a27 1.95039 -0.00012 0.00002 0.00039 0.00041 1.95080 a28 1.99074 0.00008 0.00005 -0.00085 -0.00080 1.98994 a29 1.87908 -0.00010 0.00006 -0.00051 -0.00045 1.87863 a30 1.99795 -0.00013 0.00005 0.00084 0.00089 1.99884 a31 1.96075 -0.00008 -0.00011 -0.00047 -0.00057 1.96018 a32 1.92445 -0.00012 -0.00008 -0.00109 -0.00117 1.92328 a33 1.89702 -0.00024 0.00014 -0.00155 -0.00140 1.89561 a34 2.03441 0.00067 -0.00004 0.00288 0.00284 2.03724 a35 1.98717 0.00008 -0.00011 -0.00070 -0.00082 1.98635 a36 1.94338 0.00025 0.00003 0.00137 0.00140 1.94478 a37 1.91588 -0.00020 0.00005 -0.00050 -0.00045 1.91543 a38 1.90097 0.00003 0.00002 0.00014 0.00016 1.90113 a39 1.89928 -0.00005 -0.00001 -0.00008 -0.00008 1.89919 a40 1.90307 0.00009 -0.00001 -0.00009 -0.00009 1.90298 d1 0.01052 -0.00192 0.00002 -0.00075 -0.00073 0.00979 d2 -0.01664 -0.00072 -0.00004 0.00038 0.00034 -0.01630 d3 0.02733 -0.00133 0.00006 0.00029 0.00035 0.02767 d4 3.23744 -0.00048 0.00008 0.00146 0.00153 3.23897 d6 4.85883 -0.00023 -0.00049 -0.00571 -0.00621 4.85263 d7 2.77152 0.00036 -0.00064 -0.00463 -0.00527 2.76625 d8 0.68411 -0.00039 -0.00045 -0.00603 -0.00648 0.67764 d10 3.08649 0.00064 -0.00108 0.00273 0.00164 3.08813 d11 1.08930 0.00110 -0.00098 0.00487 0.00388 1.09318 d12 5.23372 -0.00056 -0.00074 0.00135 0.00061 5.23433 d13 3.11931 0.00042 0.00023 0.00123 0.00146 3.12076 d14 3.14273 -0.00025 0.00009 -0.00118 -0.00109 3.14163 d15 3.15822 -0.00004 0.00002 0.00037 0.00038 3.15861 d16 3.11469 -0.00004 -0.00006 0.00021 0.00015 3.11484 d17 3.10978 0.00024 -0.00006 0.00023 0.00017 3.10995 d18 8.08092 0.00001 0.00022 0.00067 0.00089 8.08181 d19 3.67302 0.00009 -0.00147 -0.01536 -0.01683 3.65619 d20 1.60667 -0.00021 -0.00151 -0.01609 -0.01759 1.58907 d21 5.73845 -0.00023 -0.00150 -0.01614 -0.01764 5.72081 d22 3.08255 -0.00003 0.00021 0.00866 0.00888 3.09142 d23 1.02332 -0.00006 0.00021 0.00947 0.00968 1.03301 d24 5.13475 -0.00005 0.00019 0.00910 0.00929 5.14403 d25 3.07989 -0.00003 -0.00069 -0.00830 -0.00899 3.07090 d26 1.02013 0.00000 -0.00065 -0.00902 -0.00967 1.01046 d27 5.16719 -0.00012 -0.00072 -0.00863 -0.00935 5.15784 d28 3.58988 -0.00002 -0.00003 -0.00282 -0.00285 3.58703 d29 1.51189 -0.00006 -0.00009 -0.00313 -0.00323 1.50866 d30 5.63814 -0.00024 -0.00005 -0.00377 -0.00382 5.63432 d31 3.60922 -0.00020 -0.00037 -0.01711 -0.01749 3.59173 d32 1.57442 -0.00024 -0.00042 -0.01549 -0.01591 1.55851 d33 5.75716 -0.00006 -0.00058 -0.01548 -0.01606 5.74109 d34 1.01698 0.00002 -0.00037 0.00525 0.00488 1.02185 d35 -1.10356 0.00001 -0.00034 0.00477 0.00443 -1.09913 d36 3.11641 -0.00015 -0.00043 0.00425 0.00382 3.12023 d37 -4.00544 0.00019 -0.00392 -0.03032 -0.03425 -4.03969 d38 0.19726 -0.00043 -0.00398 -0.03093 -0.03491 0.16235 d39 -1.89719 0.00011 -0.00387 -0.02993 -0.03380 -1.93099 d5 10.05187 0.00069 0.00017 0.00185 0.00201 10.05388 d9 6.02139 0.02317 0.00000 0.00000 0.00000 6.02139 Item Value Threshold Converged? Maximum Force 0.003466 0.002500 NO RMS Force 0.000594 0.001667 YES Maximum Displacement 0.034910 0.010000 NO RMS Displacement 0.007096 0.006667 NO Predicted change in Energy=-5.209691D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.367776( 1) 3 3 N 2 1.339157( 2) 1 121.621( 42) 4 4 C 3 1.346655( 3) 2 119.281( 43) 1 0.561( 82) 0 5 5 C 4 1.361203( 4) 3 121.300( 44) 2 -0.934( 83) 0 6 6 C 1 1.400297( 5) 2 121.217( 45) 3 1.586( 84) 0 7 7 C 6 1.532882( 6) 1 124.225( 46) 2 185.579( 85) 0 8 8 Si 7 1.967740( 7) 6 109.252( 47) 1 576.045( 86) 0 9 9 C 8 1.895897( 8) 7 109.418( 48) 6 278.035( 87) 0 10 10 C 8 1.878704( 9) 7 114.616( 49) 6 158.495( 88) 0 11 11 C 8 1.886405( 10) 7 109.027( 50) 6 38.826( 89) 0 12 12 Si 7 1.938916( 11) 6 115.441( 51) 1 345.000( 90) 0 13 13 C 12 1.883925( 12) 7 112.233( 52) 6 176.937( 91) 0 14 14 C 12 1.901072( 13) 7 109.804( 53) 6 62.635( 92) 0 15 15 C 12 1.884011( 14) 7 109.359( 54) 6 299.905( 93) 0 16 16 C 3 1.495665( 15) 2 121.035( 55) 1 178.807( 94) 0 17 17 H 1 1.063523( 16) 2 117.377( 56) 3 180.002( 95) 0 18 18 H 2 1.068843( 17) 1 121.402( 57) 6 180.975( 96) 0 19 19 H 4 1.069392( 18) 3 116.721( 58) 2 178.467( 97) 0 20 20 H 5 1.065821( 19) 4 117.931( 59) 3 178.187( 98) 0 21 21 H 7 1.094490( 20) 6 105.584( 60) 1 463.054( 99) 0 22 22 H 9 1.087893( 21) 8 108.949( 61) 7 209.484(100) 0 23 23 H 9 1.087316( 22) 8 114.000( 62) 7 91.047(101) 0 24 24 H 9 1.088211( 23) 8 112.450( 63) 7 327.778(102) 0 25 25 H 10 1.089438( 24) 8 106.791( 64) 7 177.126(103) 0 26 26 H 10 1.084871( 25) 8 113.611( 65) 7 59.187(104) 0 27 27 H 10 1.084654( 26) 8 113.623( 66) 7 294.731(105) 0 28 28 H 11 1.088524( 27) 8 108.910( 67) 7 175.950(106) 0 29 29 H 11 1.087352( 28) 8 111.773( 68) 7 57.895(107) 0 30 30 H 11 1.085730( 29) 8 114.015( 69) 7 295.522(108) 0 31 31 H 13 1.088635( 30) 12 107.638( 70) 7 205.522(109) 0 32 32 H 13 1.081671( 31) 12 114.525( 71) 7 86.440(110) 0 33 33 H 13 1.088297( 32) 12 112.310( 72) 7 322.823(111) 0 34 34 H 14 1.089209( 33) 12 110.196( 73) 7 205.791(112) 0 35 35 H 14 1.088338( 34) 12 108.611( 74) 7 89.296(113) 0 36 36 H 14 1.084199( 35) 12 116.725( 75) 7 328.940(114) 0 37 37 H 15 1.087044( 36) 12 113.810( 76) 7 58.548(115) 0 38 38 H 15 1.087949( 37) 12 111.427( 77) 7 -62.975(116) 0 39 39 H 15 1.088233( 38) 12 109.746( 78) 7 178.776(117) 0 40 40 H 16 1.078834( 39) 3 108.927( 79) 2 -231.457(118) 0 41 41 H 16 1.077686( 40) 3 108.816( 80) 2 9.302(119) 0 42 42 H 16 1.079558( 41) 3 109.033( 81) 2 -110.637(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.367776 3 7 0 1.140338 0.000000 2.069894 4 6 0 2.316997 0.011499 1.415051 5 6 0 2.369445 0.004155 0.054879 6 6 0 1.197090 -0.033137 -0.725747 7 6 0 1.284013 0.087727 -2.251383 8 14 0 2.730707 -1.070661 -2.912606 9 6 0 4.391759 -0.177450 -2.718943 10 6 0 2.587326 -1.544576 -4.724891 11 6 0 2.730885 -2.678401 -1.925845 12 14 0 -0.387418 -0.157698 -3.202949 13 6 0 -0.195437 0.100386 -5.059211 14 6 0 -1.621126 1.197652 -2.697907 15 6 0 -1.063880 -1.878919 -2.843371 16 6 0 1.125190 0.026690 3.565244 17 1 0 -0.944408 0.000039 -0.489054 18 1 0 -0.912240 0.009726 1.924686 19 1 0 3.201376 0.036580 2.015755 20 1 0 3.328705 0.043744 -0.407967 21 1 0 1.617708 1.111648 -2.446682 22 1 0 5.070151 -0.520432 -3.497184 23 1 0 4.891168 -0.372543 -1.773012 24 1 0 4.299525 0.900838 -2.832918 25 1 0 3.469933 -2.135819 -4.966368 26 1 0 2.578253 -0.693228 -5.397252 27 1 0 1.723738 -2.162653 -4.945506 28 1 0 3.484014 -3.346384 -2.339945 29 1 0 1.775825 -3.193691 -1.994194 30 1 0 2.961273 -2.550394 -0.872590 31 1 0 -1.165408 0.399441 -5.452719 32 1 0 0.113445 -0.780654 -5.605446 33 1 0 0.500999 0.902763 -5.294920 34 1 0 -2.642879 0.846793 -2.836811 35 1 0 -1.491195 2.050393 -3.361558 36 1 0 -1.539287 1.579108 -1.686333 37 1 0 -1.237684 -2.070381 -1.787530 38 1 0 -0.392337 -2.653836 -3.206918 39 1 0 -2.013308 -2.015586 -3.357336 40 1 0 1.748737 -0.771902 3.935815 41 1 0 0.113300 -0.121150 3.905285 42 1 0 1.491705 0.983957 3.903995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367776 0.000000 3 N 2.363225 1.339157 0.000000 4 C 2.714954 2.317508 1.346655 0.000000 5 C 2.370084 2.708871 2.360298 1.361203 0.000000 6 C 1.400297 2.411838 2.796414 2.416444 1.408966 7 C 2.593282 3.841184 4.324555 3.809935 2.550292 8 Si 4.133563 5.188906 5.338623 4.480049 3.176744 9 C 5.168335 6.001692 5.791044 4.629282 3.437561 10 C 5.603977 6.797099 7.116782 6.339821 5.029139 11 C 4.282574 5.047722 5.066518 4.309113 3.354104 12 Si 3.230147 4.589825 5.491975 5.354290 4.270824 13 C 5.063980 6.430742 7.253862 6.945236 5.722045 14 C 3.367658 4.537863 5.638438 5.816545 4.992687 15 C 3.570285 4.732435 5.703428 5.756576 4.871708 16 C 3.738681 2.468934 1.495665 2.458448 3.724425 17 H 1.063523 2.083200 3.300664 3.776574 3.358199 18 H 2.129951 1.068843 2.057731 3.269205 3.776991 19 H 3.783307 3.266500 2.062074 1.069392 2.130304 20 H 3.353898 3.772990 3.306155 2.085183 1.065821 21 H 3.136717 4.289852 4.675800 4.075821 2.837156 22 H 6.181228 7.045929 6.834225 5.656223 4.492901 23 H 5.215926 5.824677 5.382884 4.115530 3.137224 24 H 5.227127 6.078097 5.901656 4.771434 3.587286 25 H 6.423937 7.531503 7.713476 6.831013 5.568077 26 H 6.021485 7.272796 7.635865 6.853639 5.500516 27 H 5.666248 6.892450 7.364323 6.748005 5.487790 28 H 5.367679 6.089650 6.011471 5.170813 4.266563 29 H 4.162934 4.965486 5.207717 4.710526 3.844125 30 H 4.004380 4.504762 4.298665 3.494523 2.781399 31 H 5.590159 6.930864 7.878180 7.709988 6.556300 32 H 5.660681 7.017700 7.782980 7.400711 6.143674 33 H 5.394641 6.742217 7.447430 7.008274 5.737502 34 H 3.968547 5.037898 6.253442 6.586077 5.847674 35 H 4.210445 5.366039 6.374147 6.440140 5.546501 36 H 2.776095 3.767037 4.876804 5.191041 4.559658 37 H 3.002267 3.971687 4.982087 5.217903 4.550775 38 H 4.181041 5.303263 6.102187 5.983904 5.033058 39 H 4.403147 5.517489 6.592640 6.755464 5.910253 40 H 4.375449 3.201365 2.108944 2.700165 4.006146 41 H 3.908806 2.542925 2.106691 3.327934 4.464473 42 H 4.293545 3.102541 2.110819 2.796716 4.067694 6 7 8 9 10 6 C 0.000000 7 C 1.532882 0.000000 8 Si 2.865447 1.967740 0.000000 9 C 3.768231 3.153889 1.895897 0.000000 10 C 4.495592 3.237480 1.878704 3.024704 0.000000 11 C 3.284841 3.138610 1.886405 3.105200 3.023380 12 Si 2.943249 1.938916 3.261979 4.803664 3.617850 13 C 4.553666 3.173773 3.813343 5.157171 3.249837 14 C 3.653299 3.141839 4.912208 6.168155 5.416599 15 C 3.605999 3.119415 3.880330 5.716160 4.121069 16 C 4.292011 5.819116 6.763461 7.085419 8.563472 17 H 2.154795 2.842421 4.530615 5.786069 5.727241 18 H 3.387611 4.719022 6.151235 7.052002 7.673310 19 H 3.396742 4.678393 5.073090 4.886736 6.950785 20 H 2.156543 2.753340 2.805836 2.553355 4.659209 21 H 2.109281 1.094490 2.493657 3.071035 3.631242 22 H 4.787370 4.031962 2.473354 1.087893 2.953058 23 H 3.854630 3.667732 2.540401 1.087316 3.923638 24 H 3.864917 3.176893 2.520784 1.088211 3.534295 25 H 5.250709 4.134434 2.428777 3.120239 1.089438 26 H 4.915922 3.490192 2.517770 3.275388 1.084871 27 H 4.755897 3.537777 2.517760 4.002118 1.084654 28 H 4.337425 4.079334 2.464615 3.318100 3.120662 29 H 3.454416 3.328021 2.502505 4.057842 3.291629 30 H 3.077415 3.416716 2.530698 3.329591 3.998966 31 H 5.302149 4.042942 4.877816 6.220003 4.288583 32 H 5.054159 3.657055 3.766371 5.196126 2.734783 33 H 4.715696 3.246615 3.813321 4.789627 3.266062 34 H 4.469477 4.042201 5.705944 7.109789 6.052977 35 H 4.302961 3.575798 5.269440 6.323400 5.605070 36 H 3.318105 3.242611 5.172801 6.271291 6.001597 37 H 3.347517 3.351350 4.244215 6.011768 4.851315 38 H 3.943419 3.352516 3.513754 5.409083 3.523221 39 H 4.600220 4.064405 4.857607 6.694115 4.822644 40 H 4.751868 6.263893 6.924911 7.185037 8.735450 41 H 4.756975 6.270468 7.364511 7.885987 9.089933 42 H 4.749294 6.223748 7.226522 7.322738 9.058230 11 12 13 14 15 11 C 0.000000 12 Si 4.208177 0.000000 13 C 5.109110 1.883925 0.000000 14 C 5.878764 1.901072 2.968558 0.000000 15 C 3.985131 1.884011 3.095447 3.130012 0.000000 16 C 6.328336 6.937610 8.725292 6.938334 7.035178 17 H 4.769296 2.774950 4.632210 2.602164 3.014559 18 H 5.943482 5.157142 7.021171 4.825148 5.130725 19 H 4.809229 6.336565 7.848411 6.842749 6.743341 20 H 3.173549 4.654254 5.835826 5.574599 5.377977 21 H 3.984332 2.490725 3.336983 3.249701 4.036306 22 H 3.549380 5.477519 5.527365 6.954411 6.316589 23 H 3.163410 5.473057 6.074234 6.762464 6.235178 24 H 4.011779 4.819218 5.079547 5.929624 6.040967 25 H 3.175747 4.679932 4.294668 6.494369 5.012841 26 H 4.001859 3.727863 2.904730 5.338227 4.603619 27 H 3.224701 3.393130 2.969429 5.247043 3.502898 28 H 1.088524 5.089251 5.728263 6.843892 4.805229 29 H 1.087352 3.918924 4.912347 5.596283 3.242476 30 H 1.085730 4.729620 5.875309 6.194999 4.531745 31 H 6.090407 2.444818 1.088635 2.904102 3.465535 32 H 4.898153 2.531981 1.081671 3.921251 3.197083 33 H 5.398870 2.508028 1.088297 3.366726 4.024512 34 H 6.491086 2.496030 3.389124 1.089209 3.150046 35 H 6.499902 2.473691 2.891979 1.088338 3.986303 36 H 6.034743 2.577484 3.920313 1.084199 3.677322 37 H 4.017258 2.526800 4.062315 3.414067 1.087044 38 H 3.375836 2.496146 3.324981 4.074675 1.087949 39 H 4.999586 2.473682 3.267778 3.303567 1.088233 40 H 6.241667 7.476788 9.243982 7.696843 7.422511 41 H 6.884284 7.125942 8.972547 6.953389 7.072472 42 H 6.995389 7.439297 9.163308 7.302088 7.762347 16 17 18 19 20 16 C 0.000000 17 H 4.552063 0.000000 18 H 2.615883 2.413973 0.000000 19 H 2.590668 4.843854 4.114712 0.000000 20 H 4.543366 4.274106 4.840253 2.427074 0.000000 21 H 6.128863 3.410634 5.169500 4.855627 2.867802 22 H 8.108018 6.744973 8.091152 5.847655 3.590848 23 H 6.545148 5.986762 6.891926 4.168637 2.116113 24 H 7.195625 5.814119 7.112762 5.046038 2.749089 25 H 9.108385 6.640380 8.443544 7.317204 5.054647 26 H 9.108019 6.081133 8.141773 7.474862 5.098948 27 H 8.808198 5.626385 7.672493 7.448435 5.294654 28 H 7.198121 5.851091 6.984096 5.522359 3.905078 29 H 6.457672 4.457020 5.731072 5.342895 3.925371 30 H 5.450407 4.680401 5.420615 3.884921 2.660908 31 H 9.311791 4.984610 7.392028 8.659017 6.765582 32 H 9.261587 5.282613 7.640655 8.263527 6.166953 33 H 8.925224 5.099065 7.410632 7.841445 5.711054 34 H 7.473769 3.018900 5.134943 7.639316 6.496460 35 H 7.676030 3.571304 5.695953 7.415602 5.998481 36 H 6.090033 2.069014 3.986929 6.209568 5.262026 37 H 6.215552 2.461441 4.267705 6.213656 5.217723 38 H 7.439778 3.838571 5.805017 6.886902 5.381192 39 H 7.870399 3.665015 5.763158 7.763660 6.440243 40 H 1.078834 5.237212 3.425840 2.539771 4.693615 41 H 1.077686 4.521465 2.234196 3.623730 5.382394 42 H 1.079558 5.118752 3.262782 2.717710 4.780333 21 22 23 24 25 21 H 0.000000 22 H 3.960631 0.000000 23 H 3.656801 1.739734 0.000000 24 H 2.717676 1.747891 1.759244 0.000000 25 H 4.508392 2.707152 3.914917 3.802778 0.000000 26 H 3.589719 3.138418 4.311326 3.475577 1.749807 27 H 4.120244 3.999125 4.827196 4.525780 1.746526 28 H 4.834102 3.441081 3.338448 4.352813 2.892017 29 H 4.331938 4.500874 4.208700 4.882385 3.580910 30 H 4.206362 3.931489 3.046029 4.188652 4.146038 31 H 4.158032 6.599430 7.128697 6.081140 5.305702 32 H 3.977613 5.392718 6.138464 5.295054 3.675718 33 H 3.066452 5.112190 5.770946 4.526617 4.260927 34 H 4.286601 7.861058 7.705862 6.942616 7.127234 35 H 3.373947 7.048319 7.009184 5.927342 6.686747 36 H 3.280742 7.167421 6.720655 5.988860 7.046389 37 H 4.325859 6.716699 6.359693 6.370375 5.680753 38 H 4.335563 5.871493 5.930920 5.898233 4.275644 39 H 4.877824 7.240886 7.271965 6.973695 5.715713 40 H 6.655915 8.145214 6.528788 7.424307 9.169059 41 H 6.643081 8.917755 7.425246 7.998270 9.697016 42 H 6.353210 8.357386 6.754617 7.299093 9.608836 26 27 28 29 30 26 H 0.000000 27 H 1.758830 0.000000 28 H 4.148104 3.359871 0.000000 29 H 4.298489 3.126659 1.749505 0.000000 30 H 4.905949 4.274398 1.749283 1.754170 0.000000 31 H 3.900257 3.894709 6.733327 5.789892 6.834370 32 H 2.475130 2.222270 5.348570 4.650526 5.800175 33 H 2.621572 3.318728 5.973734 5.413031 6.126520 34 H 6.015625 5.707076 7.440996 6.046525 6.841459 35 H 5.313371 5.531224 7.410911 6.327995 6.869256 36 H 5.990707 5.938882 7.065496 5.819309 6.161980 37 H 5.430287 4.330283 4.922172 3.222697 4.324208 38 H 4.179229 2.782395 4.032041 2.542257 4.087357 39 H 5.195414 4.063180 5.746882 4.195667 5.586273 40 H 9.370188 8.989587 7.001736 6.405529 5.268210 41 H 9.640564 9.224844 7.795303 6.856264 6.069618 42 H 9.513502 9.395140 7.855440 7.233401 6.121031 31 32 33 34 35 31 H 0.000000 32 H 1.746830 0.000000 33 H 1.747898 1.755140 0.000000 34 H 3.037437 4.232168 3.991166 0.000000 35 H 2.684164 3.952813 3.003961 1.746535 0.000000 36 H 3.964475 4.864097 4.200251 1.754365 1.740920 37 H 4.420277 4.250344 4.915728 3.403743 4.418439 38 H 3.868302 3.085054 4.219857 4.178077 4.833340 39 H 3.307857 3.331987 4.311929 2.976663 4.099366 40 H 9.899942 9.680388 9.464028 8.232553 8.468422 41 H 9.459300 9.533570 9.265122 7.347740 7.752226 42 H 9.744229 9.769489 9.252466 7.908986 7.926111 36 37 38 39 40 36 H 0.000000 37 H 3.663328 0.000000 38 H 4.641712 1.752055 0.000000 39 H 3.992339 1.751823 1.748582 0.000000 40 H 6.924370 6.584941 7.690547 8.299987 0.000000 41 H 6.073558 6.167075 7.566612 7.801091 1.760416 42 H 6.386931 7.012276 8.206598 8.602866 1.774858 41 42 41 H 0.000000 42 H 1.766710 0.000000 Interatomic angles: C1-C2-N3=121.6211 C2-N3-C4=119.2806 N3-C4-C5=121.3005 C2-C1-C6=121.217 C1-C6-C7=124.2248 C6-C7-Si8=109.2516 C7-Si8-C9=109.4183 C7-Si8-C10=114.6164 C9-Si8-C10=106.5139 C7-Si8-C11=109.0274 C9-Si8-C11=110.366 C10-Si8-C11=106.8348 C6-C7-Si12=115.4415 Si8-C7-Si12=113.2254 C7-Si12-C13=112.2333 C7-Si12-C14=109.804 C13-Si12-C14=103.3103 C7-Si12-C15=109.3595 C13-Si12-C15=110.4751 C14-Si12-C15=111.5692 C2-N3-C16=121.0352 C4-N3-C16=119.6611 C2-C1-H17=117.377 C6-C1-H17=121.3865 C1-C2-H18=121.402 N3-C2-H18=116.9742 N3-C4-H19=116.7209 C5-C4-H19=121.9758 C4-C5-H20=117.9312 C6-C7-H21=105.5838 Si8-C7-H21=105.4631 Si12-C7-H21=107.0778 Si8-C9-H22=108.9494 Si8-C9-H23=114.0004 H22-C9-H23=106.2222 Si8-C9-H24=112.4499 H22-C9-H24=106.8775 H23-C9-H24=107.9289 Si8-C10-H25=106.7914 Si8-C10-H26=113.6114 H25-C10-H26=107.1748 Si8-C10-H27=113.6229 H25-C10-H27=106.8994 H26-C10-H27=108.3284 Si8-C11-H28=108.9097 Si8-C11-H29=111.7727 H28-C11-H29=107.0365 Si8-C11-H30=114.0154 H28-C11-H30=107.1324 H29-C11-H30=107.6517 Si12-C13-H31=107.6377 Si12-C13-H32=114.5252 H31-C13-H32=107.1964 Si12-C13-H33=112.3101 H31-C13-H33=106.8194 H32-C13-H33=107.9636 Si12-C14-H34=110.1959 Si12-C14-H35=108.6107 H34-C14-H35=106.6556 Si12-C14-H36=116.7255 H34-C14-H36=107.6454 H35-C14-H36=106.5144 Si12-C15-H37=113.8096 Si12-C15-H38=111.4275 H37-C15-H38=107.3258 Si12-C15-H39=109.7459 H37-C15-H39=107.2849 H38-C15-H39=106.933 N3-C16-H40=108.9266 N3-C16-H41=108.8156 H40-C16-H41=109.4367 N3-C16-H42=109.0326 H40-C16-H42=110.6325 H41-C16-H42=109.9629 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.583202 -1.233041 0.070177 2 6 0 -2.941014 -1.230042 0.234939 3 7 0 -3.671413 -0.127556 0.024268 4 6 0 -3.057143 1.004026 -0.370287 5 6 0 -1.707556 1.053593 -0.540674 6 6 0 -0.893925 -0.070259 -0.295431 7 6 0 0.603927 -0.021175 -0.617545 8 14 0 1.353343 1.675919 0.038389 9 6 0 1.008060 3.047287 -1.224368 10 6 0 3.212010 1.656998 0.311386 11 6 0 0.561655 2.097158 1.698001 12 14 0 1.626192 -1.573009 -0.064211 13 6 0 3.433149 -1.458974 -0.584860 14 6 0 1.002564 -3.116135 -0.982864 15 6 0 1.490196 -1.776844 1.803798 16 6 0 -5.158547 -0.145856 0.182740 17 1 0 -1.070058 -2.145908 0.255748 18 1 0 -3.468289 -2.112084 0.528894 19 1 0 -3.682301 1.852637 -0.550939 20 1 0 -1.280801 1.968388 -0.882733 21 1 0 0.668369 0.033778 -1.708754 22 1 0 1.800848 3.789904 -1.165058 23 1 0 0.077194 3.582351 -1.052755 24 1 0 0.997890 2.677037 -2.247605 25 1 0 3.494977 2.662639 0.620403 26 1 0 3.780246 1.424942 -0.583156 27 1 0 3.528541 0.983801 1.100745 28 1 0 1.028748 2.997409 2.093293 29 1 0 0.717695 1.309200 2.430878 30 1 0 -0.505635 2.288543 1.642549 31 1 0 3.817247 -2.474222 -0.667725 32 1 0 4.069323 -0.932400 0.113721 33 1 0 3.552974 -0.996174 -1.562535 34 1 0 1.211381 -4.011481 -0.398803 35 1 0 1.557918 -3.214333 -1.913681 36 1 0 -0.048618 -3.134296 -1.247771 37 1 0 0.469512 -1.892443 2.159473 38 1 0 1.921991 -0.927387 2.328783 39 1 0 2.044193 -2.658993 2.118681 40 1 0 -5.451350 0.665040 0.831274 41 1 0 -5.449200 -1.083527 0.627377 42 1 0 -5.617435 -0.040679 -0.788755 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5648361 0.3076829 0.2304833 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1424.3192601225 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65664875 A.U. after 10 cycles Convg = 0.7237D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000880976 -0.011140012 -0.001029746 2 6 -0.000011016 -0.000154193 -0.000042467 3 7 -0.000316085 0.000607991 0.000037094 4 6 -0.000041311 -0.000119794 -0.000055309 5 6 0.000199763 -0.000129976 0.000225667 6 6 0.001975178 0.020650514 0.001545756 7 6 0.000953836 -0.016092413 -0.001012917 8 14 -0.000190851 -0.000315223 0.000184107 9 6 -0.000048774 0.000173238 -0.000241851 10 6 -0.000010475 -0.000076570 -0.000039074 11 6 0.000159040 0.000065932 0.000158784 12 14 -0.001428619 0.007057425 0.000288593 13 6 0.000052666 -0.000079125 0.000080479 14 6 0.000058470 -0.000090606 -0.000007182 15 6 -0.000010153 -0.000093924 -0.000321685 16 6 0.000192288 -0.000393493 -0.000005617 17 1 -0.000036787 0.000047571 -0.000139962 18 1 0.000024963 0.000045187 -0.000039910 19 1 0.000017700 0.000017605 0.000026980 20 1 -0.000231492 -0.000115689 0.000287953 21 1 0.000097559 0.000065228 -0.000084915 22 1 -0.000025687 0.000052317 -0.000001150 23 1 -0.000158674 -0.000059136 0.000235490 24 1 0.000081505 -0.000022920 -0.000103104 25 1 -0.000006775 0.000053511 -0.000008729 26 1 -0.000053681 0.000031466 -0.000044979 27 1 0.000163461 -0.000005372 0.000048118 28 1 -0.000035056 -0.000007387 0.000008777 29 1 -0.000110523 -0.000011170 -0.000061581 30 1 0.000039487 -0.000077002 -0.000078306 31 1 -0.000048230 0.000010309 0.000035858 32 1 -0.000038490 -0.000028219 0.000012462 33 1 -0.000100140 0.000020683 0.000019416 34 1 0.000007847 0.000000623 -0.000086405 35 1 0.000148141 -0.000013282 0.000011899 36 1 -0.000244080 -0.000096618 0.000006384 37 1 -0.000056344 -0.000088505 0.000040157 38 1 -0.000118941 0.000088946 0.000079018 39 1 -0.000013015 0.000110303 0.000047148 40 1 0.000150123 -0.000008221 0.000054564 41 1 -0.000018894 0.000217469 -0.000030690 42 1 -0.000086960 -0.000097468 0.000000878 ------------------------------------------------------------------- Cartesian Forces: Max 0.020650514 RMS 0.002632848 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000459( 1) 3 N 2 0.000169( 2) 1 0.002088( 42) 4 C 3 -0.000287( 3) 2 0.001326( 43) 1 -0.001489( 82) 0 5 C 4 -0.000513( 4) 3 0.000278( 44) 2 -0.000524( 83) 0 6 C 1 0.000254( 5) 2 0.002661( 45) 3 -0.001211( 84) 0 7 C 6 0.000035( 6) 1 -0.002460( 46) 2 -0.000610( 85) 0 8 Si 7 -0.000047( 7) 6 -0.000556( 47) 1 0.000017( 86) 0 9 C 8 -0.000077( 8) 7 -0.000484( 48) 6 -0.000301( 87) 0 10 C 8 0.000035( 9) 7 0.000306( 49) 6 -0.000018( 88) 0 11 C 8 0.000040( 10) 7 0.000129( 50) 6 0.000040( 89) 0 12 Si 7 0.000582( 11) 6 0.000873( 51) 1 0.023479( 90) 0 13 C 12 -0.000170( 12) 7 0.000607( 52) 6 0.000011( 91) 0 14 C 12 -0.000143( 13) 7 0.000860( 53) 6 -0.000311( 92) 0 15 C 12 0.000026( 14) 7 0.001201( 54) 6 -0.000104( 93) 0 16 C 3 0.000012( 15) 2 0.000592( 55) 1 0.000494( 94) 0 17 H 1 0.000097( 16) 2 0.000216( 56) 3 0.000085( 95) 0 18 H 2 -0.000042( 17) 1 -0.000043( 57) 6 -0.000078( 96) 0 19 H 4 0.000030( 18) 3 -0.000025( 58) 2 -0.000030( 97) 0 20 H 5 -0.000338( 19) 4 -0.000314( 59) 3 0.000191( 98) 0 21 H 7 0.000106( 20) 6 0.000143( 60) 1 0.000140( 99) 0 22 H 9 -0.000032( 21) 8 0.000027( 61) 7 0.000092( 100) 0 23 H 9 0.000143( 22) 8 -0.000452( 62) 7 -0.000233( 101) 0 24 H 9 -0.000019( 23) 8 0.000127( 63) 7 -0.000222( 102) 0 25 H 10 -0.000033( 24) 8 0.000010( 64) 7 -0.000086( 103) 0 26 H 10 0.000053( 25) 8 0.000041( 65) 7 -0.000097( 104) 0 27 H 10 -0.000137( 26) 8 -0.000006( 66) 7 -0.000191( 105) 0 28 H 11 -0.000023( 27) 8 0.000040( 67) 7 -0.000041( 106) 0 29 H 11 0.000106( 28) 8 -0.000137( 68) 7 0.000037( 107) 0 30 H 11 -0.000077( 29) 8 0.000125( 69) 7 -0.000119( 108) 0 31 H 13 0.000033( 30) 12 -0.000105( 70) 7 0.000009( 109) 0 32 H 13 0.000006( 31) 12 -0.000050( 71) 7 0.000079( 110) 0 33 H 13 -0.000053( 32) 12 -0.000014( 72) 7 -0.000170( 111) 0 34 H 14 0.000003( 33) 12 -0.000063( 73) 7 -0.000157( 112) 0 35 H 14 0.000000( 34) 12 -0.000222( 74) 7 -0.000200( 113) 0 36 H 14 -0.000046( 35) 12 0.000257( 75) 7 -0.000413( 114) 0 37 H 15 0.000064( 36) 12 0.000187( 76) 7 0.000034( 115) 0 38 H 15 -0.000163( 37) 12 0.000080( 77) 7 0.000025( 116) 0 39 H 15 -0.000025( 38) 12 -0.000172( 78) 7 -0.000161( 117) 0 40 H 16 0.000112( 39) 3 0.000036( 79) 2 0.000218( 118) 0 41 H 16 -0.000022( 40) 3 -0.000042( 80) 2 -0.000421( 119) 0 42 H 16 -0.000116( 41) 3 0.000081( 81) 2 0.000088( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.023479159 RMS 0.002203085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 47 out of a maximum of 130 on scan point 19 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 38 39 41 40 42 44 43 45 46 47 Trust test= 6.46D-01 RLast= 7.77D-02 DXMaxT set to 7.07D-02 Maximum step size ( 0.071) exceeded in linear search. -- Step size scaled by 0.715 Quartic linear search produced a step of 0.91347. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.58472 0.00046 0.00025 0.00000 0.00025 2.58497 r2 2.53064 0.00017 -0.00029 0.00000 -0.00029 2.53034 r3 2.54481 -0.00029 0.00022 0.00000 0.00022 2.54503 r4 2.57230 -0.00051 -0.00020 0.00000 -0.00020 2.57210 r5 2.64618 0.00025 -0.00037 0.00000 -0.00037 2.64580 r6 2.89673 0.00003 0.00005 0.00000 0.00005 2.89678 r7 3.71849 -0.00005 0.00017 0.00000 0.00017 3.71866 r8 3.58273 -0.00008 -0.00038 0.00000 -0.00038 3.58235 r9 3.55024 0.00004 0.00003 0.00000 0.00003 3.55027 r10 3.56479 0.00004 0.00013 0.00000 0.00013 3.56492 r11 3.66402 0.00058 -0.00014 0.00000 -0.00014 3.66388 r12 3.56010 -0.00017 0.00010 0.00000 0.00010 3.56020 r13 3.59251 -0.00014 -0.00037 0.00000 -0.00037 3.59214 r14 3.56027 0.00003 0.00006 0.00000 0.00006 3.56032 r15 2.82640 0.00001 -0.00001 0.00000 -0.00001 2.82639 r16 2.00977 0.00010 -0.00013 0.00000 -0.00013 2.00963 r17 2.01982 -0.00004 -0.00005 0.00000 -0.00005 2.01977 r18 2.02086 0.00003 0.00005 0.00000 0.00005 2.02091 r19 2.01411 -0.00034 0.00002 0.00000 0.00002 2.01413 r20 2.06829 0.00011 -0.00010 0.00000 -0.00010 2.06819 r21 2.05582 -0.00003 0.00006 0.00000 0.00006 2.05588 r22 2.05473 0.00014 -0.00014 0.00000 -0.00014 2.05459 r23 2.05642 -0.00002 0.00005 0.00000 0.00005 2.05647 r24 2.05874 -0.00003 0.00002 0.00000 0.00002 2.05876 r25 2.05011 0.00005 0.00011 0.00000 0.00011 2.05022 r26 2.04970 -0.00014 -0.00013 0.00000 -0.00013 2.04957 r27 2.05701 -0.00002 -0.00005 0.00000 -0.00005 2.05696 r28 2.05480 0.00011 0.00003 0.00000 0.00003 2.05483 r29 2.05173 -0.00008 0.00002 0.00000 0.00002 2.05176 r30 2.05722 0.00003 0.00005 0.00000 0.00005 2.05727 r31 2.04406 0.00001 0.00000 0.00000 0.00000 2.04406 r32 2.05658 -0.00005 0.00005 0.00000 0.00005 2.05663 r33 2.05831 0.00000 -0.00006 0.00000 -0.00006 2.05825 r34 2.05666 0.00000 0.00017 0.00000 0.00017 2.05683 r35 2.04884 -0.00005 -0.00026 0.00000 -0.00026 2.04858 r36 2.05422 0.00006 0.00006 0.00000 0.00006 2.05427 r37 2.05593 -0.00016 -0.00003 0.00000 -0.00003 2.05590 r38 2.05646 -0.00002 -0.00003 0.00000 -0.00003 2.05643 r39 2.03870 0.00011 0.00013 0.00000 0.00013 2.03883 r40 2.03653 -0.00002 -0.00006 0.00000 -0.00006 2.03647 r41 2.04007 -0.00012 -0.00007 0.00000 -0.00007 2.04000 a1 2.12269 0.00209 0.00001 0.00000 0.00001 2.12270 a2 2.08184 0.00133 0.00003 0.00000 0.00003 2.08187 a3 2.11709 0.00028 -0.00011 0.00000 -0.00011 2.11699 a4 2.11564 0.00266 0.00004 0.00000 0.00004 2.11567 a5 2.16813 -0.00246 0.00077 0.00000 0.00077 2.16890 a6 1.90680 -0.00056 -0.00053 0.00000 -0.00053 1.90627 a7 1.90971 -0.00048 0.00017 0.00000 0.00017 1.90988 a8 2.00043 0.00031 0.00014 0.00000 0.00014 2.00057 a9 1.90289 0.00013 -0.00130 0.00000 -0.00130 1.90158 a10 2.01483 0.00087 0.00234 0.00000 0.00234 2.01717 a11 1.95884 0.00061 -0.00085 0.00000 -0.00085 1.95800 a12 1.91644 0.00086 0.00131 0.00000 0.00131 1.91775 a13 1.90868 0.00120 0.00063 0.00000 0.00063 1.90931 a14 2.11246 0.00059 0.00089 0.00000 0.00089 2.11336 a15 2.04861 0.00022 -0.00008 0.00000 -0.00008 2.04854 a16 2.11887 -0.00004 -0.00012 0.00000 -0.00012 2.11875 a17 2.03716 -0.00003 -0.00014 0.00000 -0.00014 2.03703 a18 2.05829 -0.00031 0.00009 0.00000 0.00009 2.05838 a19 1.84278 0.00014 0.00010 0.00000 0.00010 1.84288 a20 1.90153 0.00003 -0.00022 0.00000 -0.00022 1.90131 a21 1.98968 -0.00045 0.00150 0.00000 0.00150 1.99118 a22 1.96262 0.00013 -0.00105 0.00000 -0.00105 1.96157 a23 1.86386 0.00001 -0.00026 0.00000 -0.00026 1.86360 a24 1.98289 0.00004 -0.00084 0.00000 -0.00084 1.98205 a25 1.98309 -0.00001 0.00095 0.00000 0.00095 1.98405 a26 1.90083 0.00004 0.00040 0.00000 0.00040 1.90123 a27 1.95080 -0.00014 0.00037 0.00000 0.00037 1.95118 a28 1.98994 0.00013 -0.00073 0.00000 -0.00073 1.98921 a29 1.87863 -0.00011 -0.00041 0.00000 -0.00041 1.87822 a30 1.99884 -0.00005 0.00081 0.00000 0.00081 1.99965 a31 1.96018 -0.00001 -0.00052 0.00000 -0.00052 1.95966 a32 1.92328 -0.00006 -0.00107 0.00000 -0.00107 1.92221 a33 1.89561 -0.00022 -0.00128 0.00000 -0.00128 1.89433 a34 2.03724 0.00026 0.00259 0.00000 0.00259 2.03983 a35 1.98635 0.00019 -0.00075 0.00000 -0.00075 1.98561 a36 1.94478 0.00008 0.00128 0.00000 0.00128 1.94606 a37 1.91543 -0.00017 -0.00041 0.00000 -0.00041 1.91501 a38 1.90113 0.00004 0.00014 0.00000 0.00014 1.90127 a39 1.89919 -0.00004 -0.00008 0.00000 -0.00008 1.89911 a40 1.90298 0.00008 -0.00009 0.00000 -0.00009 1.90289 d1 0.00979 -0.00149 -0.00067 0.00000 -0.00067 0.00912 d2 -0.01630 -0.00052 0.00031 0.00000 0.00031 -0.01598 d3 0.02767 -0.00121 0.00032 0.00000 0.00032 0.02799 d4 3.23897 -0.00061 0.00140 0.00000 0.00140 3.24037 d6 4.85263 -0.00030 -0.00567 0.00000 -0.00567 4.84696 d7 2.76625 -0.00002 -0.00481 0.00000 -0.00481 2.76144 d8 0.67764 0.00004 -0.00591 0.00000 -0.00591 0.67172 d10 3.08813 0.00001 0.00150 0.00000 0.00150 3.08963 d11 1.09318 -0.00031 0.00355 0.00000 0.00355 1.09673 d12 5.23433 -0.00010 0.00056 0.00000 0.00056 5.23488 d13 3.12076 0.00049 0.00133 0.00000 0.00133 3.12210 d14 3.14163 0.00008 -0.00100 0.00000 -0.00100 3.14063 d15 3.15861 -0.00008 0.00035 0.00000 0.00035 3.15896 d16 3.11484 -0.00003 0.00014 0.00000 0.00014 3.11498 d17 3.10995 0.00019 0.00016 0.00000 0.00016 3.11010 d18 8.08181 0.00014 0.00082 0.00000 0.00082 8.08263 d19 3.65619 0.00009 -0.01538 0.00000 -0.01538 3.64081 d20 1.58907 -0.00023 -0.01607 0.00000 -0.01607 1.57300 d21 5.72081 -0.00022 -0.01612 0.00000 -0.01612 5.70469 d22 3.09142 -0.00009 0.00811 0.00000 0.00811 3.09953 d23 1.03301 -0.00010 0.00884 0.00000 0.00884 1.04185 d24 5.14403 -0.00019 0.00848 0.00000 0.00848 5.15252 d25 3.07090 -0.00004 -0.00821 0.00000 -0.00821 3.06269 d26 1.01046 0.00004 -0.00883 0.00000 -0.00883 1.00163 d27 5.15784 -0.00012 -0.00854 0.00000 -0.00854 5.14929 d28 3.58703 0.00001 -0.00260 0.00000 -0.00260 3.58443 d29 1.50866 0.00008 -0.00295 0.00000 -0.00295 1.50571 d30 5.63432 -0.00017 -0.00349 0.00000 -0.00349 5.63083 d31 3.59173 -0.00016 -0.01597 0.00000 -0.01597 3.57575 d32 1.55851 -0.00020 -0.01453 0.00000 -0.01453 1.54398 d33 5.74109 -0.00041 -0.01467 0.00000 -0.01467 5.72642 d34 1.02185 0.00003 0.00445 0.00000 0.00445 1.02631 d35 -1.09913 0.00002 0.00405 0.00000 0.00405 -1.09508 d36 3.12023 -0.00016 0.00349 0.00000 0.00349 3.12372 d37 -4.03969 0.00022 -0.03128 0.00000 -0.03128 -4.07097 d38 0.16235 -0.00042 -0.03189 0.00000 -0.03189 0.13046 d39 -1.93099 0.00009 -0.03087 0.00000 -0.03087 -1.96186 d5 10.05388 0.00002 0.00184 0.00000 0.00184 10.05572 d9 6.02139 0.02348 0.00000 0.00000 0.00000 6.02139 Item Value Threshold Converged? Maximum Force 0.002661 0.002500 NO RMS Force 0.000512 0.001667 YES Maximum Displacement 0.031889 0.010000 NO RMS Displacement 0.006482 0.006667 YES Predicted change in Energy=-1.442554D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.367906( 1) 3 3 N 2 1.339001( 2) 1 121.622( 42) 4 4 C 3 1.346773( 3) 2 119.282( 43) 1 0.523( 82) 0 5 5 C 4 1.361098( 4) 3 121.294( 44) 2 -0.916( 83) 0 6 6 C 1 1.400099( 5) 2 121.219( 45) 3 1.604( 84) 0 7 7 C 6 1.532909( 6) 1 124.269( 46) 2 185.659( 85) 0 8 8 Si 7 1.967828( 7) 6 109.221( 47) 1 576.150( 86) 0 9 9 C 8 1.895696( 8) 7 109.428( 48) 6 277.710( 87) 0 10 10 C 8 1.878721( 9) 7 114.624( 49) 6 158.219( 88) 0 11 11 C 8 1.886476( 10) 7 108.953( 50) 6 38.487( 89) 0 12 12 Si 7 1.938840( 11) 6 115.575( 51) 1 345.000( 90) 0 13 13 C 12 1.883976( 12) 7 112.185( 52) 6 177.023( 91) 0 14 14 C 12 1.900877( 13) 7 109.879( 53) 6 62.838( 92) 0 15 15 C 12 1.884042( 14) 7 109.396( 54) 6 299.937( 93) 0 16 16 C 3 1.495662( 15) 2 121.086( 55) 1 178.883( 94) 0 17 17 H 1 1.063453( 16) 2 117.372( 56) 3 179.945( 95) 0 18 18 H 2 1.068817( 17) 1 121.395( 57) 6 180.995( 96) 0 19 19 H 4 1.069419( 18) 3 116.713( 58) 2 178.475( 97) 0 20 20 H 5 1.065831( 19) 4 117.936( 59) 3 178.196( 98) 0 21 21 H 7 1.094438( 20) 6 105.589( 60) 1 463.100( 99) 0 22 22 H 9 1.087926( 21) 8 108.937( 61) 7 208.603(100) 0 23 23 H 9 1.087242( 22) 8 114.086( 62) 7 90.126(101) 0 24 24 H 9 1.088239( 23) 8 112.390( 63) 7 326.855(102) 0 25 25 H 10 1.089447( 24) 8 106.777( 64) 7 177.590(103) 0 26 26 H 10 1.084931( 25) 8 113.563( 65) 7 59.694(104) 0 27 27 H 10 1.084584( 26) 8 113.678( 66) 7 295.217(105) 0 28 28 H 11 1.088497( 27) 8 108.932( 67) 7 175.479(106) 0 29 29 H 11 1.087367( 28) 8 111.794( 68) 7 57.389(107) 0 30 30 H 11 1.085743( 29) 8 113.973( 69) 7 295.033(108) 0 31 31 H 13 1.088659( 30) 12 107.614( 70) 7 205.373(109) 0 32 32 H 13 1.081671( 31) 12 114.572( 71) 7 86.271(110) 0 33 33 H 13 1.088323( 32) 12 112.280( 72) 7 322.623(111) 0 34 34 H 14 1.089179( 33) 12 110.135( 73) 7 204.876(112) 0 35 35 H 14 1.088426( 34) 12 108.537( 74) 7 88.464(113) 0 36 36 H 14 1.084061( 35) 12 116.874( 75) 7 328.100(114) 0 37 37 H 15 1.087075( 36) 12 113.767( 76) 7 58.803(115) 0 38 38 H 15 1.087935( 37) 12 111.501( 77) 7 -62.744(116) 0 39 39 H 15 1.088218( 38) 12 109.722( 78) 7 178.976(117) 0 40 40 H 16 1.078901( 39) 3 108.935( 79) 2 -233.250(118) 0 41 41 H 16 1.077654( 40) 3 108.811( 80) 2 7.475(119) 0 42 42 H 16 1.079522( 41) 3 109.028( 81) 2 -112.406(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.367906 3 7 0 1.140196 0.000000 2.069958 4 6 0 2.316989 0.010718 1.415100 5 6 0 2.369337 0.002945 0.055031 6 6 0 1.196884 -0.033513 -0.725688 7 6 0 1.285104 0.088990 -2.251145 8 14 0 2.729064 -1.073183 -2.911965 9 6 0 4.391500 -0.181500 -2.725227 10 6 0 2.581952 -1.551821 -4.722726 11 6 0 2.728164 -2.676753 -1.918309 12 14 0 -0.383656 -0.152820 -3.208155 13 6 0 -0.183583 0.105681 -5.063557 14 6 0 -1.616603 1.205879 -2.711048 15 6 0 -1.064831 -1.873187 -2.853254 16 6 0 1.126348 0.024971 3.565348 17 1 0 -0.944384 -0.000905 -0.488947 18 1 0 -0.912284 0.009698 1.924694 19 1 0 3.201293 0.035700 2.015966 20 1 0 3.328559 0.041768 -0.407982 21 1 0 1.620881 1.112432 -2.445093 22 1 0 5.072522 -0.539498 -3.494400 23 1 0 4.886663 -0.360551 -1.773991 24 1 0 4.301859 0.894807 -2.858615 25 1 0 3.459286 -2.151902 -4.961647 26 1 0 2.581709 -0.702103 -5.397303 27 1 0 1.712945 -2.162384 -4.942640 28 1 0 3.473313 -3.351420 -2.335927 29 1 0 1.769309 -3.186389 -1.975181 30 1 0 2.969146 -2.544969 -0.867881 31 1 0 -1.152140 0.404338 -5.460897 32 1 0 0.128430 -0.774577 -5.609273 33 1 0 0.512945 0.909114 -5.295487 34 1 0 -2.637771 0.861649 -2.869263 35 1 0 -1.470974 2.062140 -3.367005 36 1 0 -1.549609 1.580913 -1.696134 37 1 0 -1.246436 -2.063477 -1.798484 38 1 0 -0.392614 -2.649943 -3.211551 39 1 0 -2.011018 -2.008058 -3.373598 40 1 0 1.725298 -0.792866 3.934711 41 1 0 0.110446 -0.091727 3.905442 42 1 0 1.521698 0.970244 3.905238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367906 0.000000 3 N 2.363213 1.339001 0.000000 4 C 2.714970 2.317494 1.346773 0.000000 5 C 2.369978 2.708765 2.360239 1.361098 0.000000 6 C 1.400099 2.411802 2.796422 2.416519 1.409076 7 C 2.593658 3.841476 4.324448 3.809497 2.549787 8 Si 4.132681 5.188141 5.338144 4.479748 3.176558 9 C 5.171564 6.005993 5.796354 4.634959 3.442818 10 C 5.601675 6.794882 7.115291 6.339136 5.028863 11 C 4.276423 5.040545 5.058945 4.301532 3.347179 12 Si 3.234626 4.594658 5.495813 5.356745 4.272191 13 C 5.067986 6.434950 7.256073 6.945133 5.720830 14 C 3.378954 4.550320 5.649080 5.824659 4.998595 15 C 3.575438 4.739292 5.710429 5.762348 4.875603 16 C 3.739116 2.469419 1.495662 2.457925 3.723954 17 H 1.063453 2.083210 3.300526 3.776517 3.358076 18 H 2.129977 1.068817 2.057636 3.269234 3.776867 19 H 3.783341 3.266425 2.062113 1.069419 2.130373 20 H 3.353729 3.772907 3.306186 2.085153 1.065831 21 H 3.137394 4.289956 4.674853 4.074240 2.835801 22 H 6.183234 7.047238 6.834935 5.656757 4.494432 23 H 5.211192 5.820738 5.379774 4.112344 3.132792 24 H 5.241980 6.096733 5.923481 4.794368 3.608239 25 H 6.419913 7.527322 7.710534 6.829690 5.567621 26 H 6.024040 7.275042 7.637468 6.854709 5.501831 27 H 5.660368 6.887167 7.360739 6.745969 5.486002 28 H 5.362133 6.083937 6.007269 5.168293 4.264646 29 H 4.145464 4.945682 5.187679 4.692063 3.828009 30 H 4.005735 4.504602 4.295675 3.488387 2.775501 31 H 5.595740 6.937108 7.882390 7.711623 6.556476 32 H 5.663956 7.021217 7.784229 7.399209 6.140891 33 H 5.397386 6.744657 7.447799 7.006687 5.735449 34 H 3.991609 5.064965 6.277848 6.605262 5.861739 35 H 4.213420 5.369876 6.374261 6.436267 5.540632 36 H 2.788807 3.780068 4.890581 5.205369 4.573259 37 H 3.007671 3.979644 4.991873 5.227562 4.558447 38 H 4.182153 5.305448 6.104592 5.985563 5.033562 39 H 4.411083 5.527961 6.602632 6.763042 5.914993 40 H 4.368895 3.192770 2.109096 2.710034 4.012483 41 H 3.908080 2.541594 2.106608 3.328833 4.465111 42 H 4.302072 3.113678 2.110727 2.784595 4.059342 6 7 8 9 10 6 C 0.000000 7 C 1.532909 0.000000 8 Si 2.865012 1.967828 0.000000 9 C 3.771687 3.153984 1.895696 0.000000 10 C 4.494440 3.237714 1.878721 3.023614 0.000000 11 C 3.279311 3.137282 1.886476 3.105494 3.025162 12 Si 2.945333 1.938840 3.259420 4.799599 3.611919 13 C 4.554358 3.172850 3.808225 5.146032 3.242170 14 C 3.659707 3.143064 4.911141 6.166224 5.411065 15 C 3.609196 3.120074 3.877768 5.713995 4.110624 16 C 4.292013 5.819011 6.762412 7.090499 8.561380 17 H 2.154562 2.843244 4.529350 5.788369 5.724096 18 H 3.387474 4.719368 6.150229 7.056093 7.670478 19 H 3.396926 4.677911 5.073177 4.893125 6.950811 20 H 2.156534 2.752306 2.805787 2.559163 4.659825 21 H 2.109340 1.094438 2.494584 3.070678 3.634489 22 H 4.789819 4.035495 2.473024 1.087926 2.955761 23 H 3.849723 3.660737 2.541273 1.087242 3.927576 24 H 3.879694 3.181065 2.519825 1.088239 3.524057 25 H 5.248750 4.134669 2.428591 3.122992 1.089447 26 H 4.918206 3.493612 2.517205 3.269000 1.084931 27 H 4.751957 3.534951 2.518431 4.001934 1.084584 28 H 4.333994 4.078219 2.464973 3.323103 3.119278 29 H 3.439409 3.322457 2.502865 4.058055 3.298667 30 H 3.077100 3.418649 2.530233 3.325479 3.999512 31 H 5.303945 4.042537 4.872768 6.209592 4.279591 32 H 5.053728 3.655224 3.758714 5.181044 2.722103 33 H 4.715865 3.246051 3.810756 4.779002 3.265739 34 H 4.483392 4.045740 5.705112 7.107710 6.041992 35 H 4.299510 3.568533 5.260953 6.309865 5.596866 36 H 3.330370 3.251072 5.179721 6.281871 6.003672 37 H 3.352829 3.353612 4.245600 6.015564 4.844537 38 H 3.943568 3.352443 3.510099 5.405318 3.512487 39 H 4.604443 4.064718 4.853398 6.689464 4.808708 40 H 4.751332 6.263885 6.925540 7.199804 8.732760 41 H 4.757215 6.270250 7.368680 7.893114 9.093157 42 H 4.749580 6.223636 7.218559 7.316102 9.051338 11 12 13 14 15 11 C 0.000000 12 Si 4.209201 0.000000 13 C 5.110068 1.883976 0.000000 14 C 5.880499 1.900877 2.966189 0.000000 15 C 3.988314 1.884042 3.094827 3.131345 0.000000 16 C 6.319463 6.942051 8.728140 6.950645 7.042920 17 H 4.763491 2.780573 4.638667 2.616474 3.018260 18 H 5.936207 5.162558 7.026796 4.839113 5.137832 19 H 4.802059 6.338678 7.847415 6.850262 6.749293 20 H 3.167321 4.653964 5.832119 5.577983 5.380361 21 H 3.982650 2.490240 3.335564 3.249733 4.036528 22 H 3.542307 5.477348 5.523147 6.957326 6.313232 23 H 3.169344 5.465917 6.061849 6.754572 6.234834 24 H 4.014565 4.813913 5.060008 5.928468 6.038475 25 H 3.173628 4.673250 4.286906 6.488801 4.999063 26 H 4.003011 3.726590 2.900129 5.336871 4.597921 27 H 3.231381 3.382679 2.958979 5.235559 3.487865 28 H 1.088497 5.086063 5.724020 6.842290 4.800786 29 H 1.087367 3.918932 4.918290 5.594454 3.244667 30 H 1.085743 4.737146 5.879570 6.204452 4.545984 31 H 6.090962 2.444552 1.088659 2.901700 3.463314 32 H 4.898990 2.532623 1.081671 3.920083 3.197882 33 H 5.401016 2.507698 1.088323 3.361899 4.024310 34 H 6.497527 2.495000 3.377788 1.089179 3.154952 35 H 6.495275 2.472557 2.891953 1.088426 3.989447 36 H 6.039572 2.579047 3.921973 1.084061 3.674880 37 H 4.023421 2.526297 4.061478 3.414452 1.087075 38 H 3.378232 2.497142 3.326723 4.076275 1.087935 39 H 5.002486 2.473376 3.265482 3.305137 1.088218 40 H 6.229977 7.475152 9.242296 7.702558 7.418112 41 H 6.888460 7.130998 8.975988 6.960202 7.087655 42 H 6.976378 7.449296 9.170318 7.326643 7.775117 16 17 18 19 20 16 C 0.000000 17 H 4.552571 0.000000 18 H 2.616868 2.413878 0.000000 19 H 2.589613 4.843817 4.114671 0.000000 20 H 4.542836 4.273923 4.840160 2.427293 0.000000 21 H 6.128012 3.412713 5.169911 4.853668 2.865712 22 H 8.107463 6.747295 8.092349 5.847776 3.592389 23 H 6.541952 5.981789 6.888044 4.166685 2.110813 24 H 7.218572 5.825864 7.130971 5.070586 2.771388 25 H 9.104450 6.635069 8.438295 7.317051 5.056198 26 H 9.109107 6.084158 8.144096 7.475613 5.099457 27 H 8.804230 5.618609 7.666162 7.447747 5.294490 28 H 7.192586 5.844085 6.977354 5.521371 3.905336 29 H 6.436124 4.440758 5.710950 5.325570 3.912592 30 H 5.445550 4.683115 5.421282 3.876895 2.651772 31 H 9.317109 4.992762 7.400015 8.659778 6.763141 32 H 9.263302 5.288405 7.645837 8.260950 6.161223 33 H 8.925937 5.104387 7.414259 7.838839 5.706810 34 H 7.501522 3.045892 5.165767 7.657827 6.505936 35 H 7.678128 3.580038 5.703221 7.410325 5.989427 36 H 6.104497 2.079843 3.998162 6.224021 5.274924 37 H 6.225947 2.461773 4.274549 6.224055 5.224570 38 H 7.442363 3.838545 5.807303 6.888815 5.380747 39 H 7.881957 3.672545 5.774986 7.771263 6.442651 40 H 1.078901 5.227155 3.411908 2.558646 4.703833 41 H 1.077654 4.520129 2.231507 3.624871 5.383279 42 H 1.079522 5.131623 3.281687 2.695137 4.767670 21 22 23 24 25 21 H 0.000000 22 H 3.967839 0.000000 23 H 3.644913 1.739648 0.000000 24 H 2.721398 1.747964 1.759070 0.000000 25 H 4.513164 2.712045 3.925238 3.796723 0.000000 26 H 3.596008 3.138731 4.307884 3.457453 1.749815 27 H 4.119543 4.002239 4.833159 4.515756 1.746476 28 H 4.834190 3.436050 3.355388 4.357767 2.886771 29 H 4.326975 4.497252 4.212332 4.883690 3.584015 30 H 4.204997 3.917233 3.044601 4.191802 4.141698 31 H 4.157657 6.595784 7.116564 6.062882 5.296118 32 H 3.974952 5.382564 6.125487 5.269770 3.662109 33 H 3.064899 5.111961 5.756943 4.504933 4.261713 34 H 4.287065 7.861465 7.701331 6.939717 7.115733 35 H 3.363248 7.042876 6.987609 5.911576 6.678959 36 H 3.291264 7.182098 6.723165 6.005146 7.048866 37 H 4.327356 6.717729 6.365176 6.376434 5.670735 38 H 4.335561 5.865296 5.931161 5.893038 4.260049 39 H 4.877527 7.235178 7.269871 6.967371 5.697966 40 H 6.659051 8.152289 6.539909 7.458967 9.165090 41 H 6.637824 8.920783 7.425663 8.018332 9.699706 42 H 6.352697 8.345198 6.734067 7.313323 9.598109 26 27 28 29 30 26 H 0.000000 27 H 1.758946 0.000000 28 H 4.145584 3.362686 0.000000 29 H 4.306111 3.139677 1.749572 0.000000 30 H 4.905297 4.281130 1.749201 1.754179 0.000000 31 H 3.894854 3.881413 6.728000 5.794688 6.839533 32 H 2.463486 2.209320 5.342580 4.660037 5.803857 33 H 2.624152 3.316414 5.972849 5.419966 6.129218 34 H 6.006603 5.689674 7.441757 6.050483 6.859161 35 H 5.309180 5.519653 7.403765 6.323264 6.869188 36 H 5.998217 5.932649 7.068733 5.815519 6.174792 37 H 5.427664 4.318962 4.921755 3.222867 4.343845 38 H 4.173511 2.769072 4.025442 2.547606 4.099420 39 H 5.185947 4.043959 5.741016 4.199393 5.600797 40 H 9.371669 8.982377 6.994473 6.376341 5.261360 41 H 9.644728 9.227360 7.803150 6.849123 6.080721 42 H 9.510923 9.388018 7.838222 7.205432 6.102007 31 32 33 34 35 31 H 0.000000 32 H 1.746916 0.000000 33 H 1.747760 1.755315 0.000000 34 H 3.022052 4.223358 3.976911 0.000000 35 H 2.689674 3.953836 2.997406 1.746523 0.000000 36 H 3.964309 4.865881 4.202473 1.754328 1.740567 37 H 4.417270 4.251309 4.915359 3.411560 4.419434 38 H 3.868472 3.088293 4.222525 4.182005 4.836399 39 H 3.303656 3.331209 4.309749 2.980334 4.105875 40 H 9.899010 9.676670 9.463778 8.250324 8.466539 41 H 9.464064 9.539203 9.263950 7.372804 7.747808 42 H 9.756749 9.772999 9.256061 7.950272 7.939386 36 37 38 39 40 36 H 0.000000 37 H 3.658411 0.000000 38 H 4.640611 1.752060 0.000000 39 H 3.988421 1.751754 1.748572 0.000000 40 H 6.932983 6.581427 7.681364 8.297477 0.000000 41 H 6.077101 6.185766 7.579520 7.820317 1.760738 42 H 6.417259 7.028405 8.210910 8.621591 1.775071 41 42 41 H 0.000000 42 H 1.766187 0.000000 Interatomic angles: C1-C2-N3=121.6218 C2-N3-C4=119.2822 N3-C4-C5=121.2944 C2-C1-C6=121.2191 C1-C6-C7=124.2688 C6-C7-Si8=109.221 C7-Si8-C9=109.4278 C7-Si8-C10=114.6245 C9-Si8-C10=106.4661 C7-Si8-C11=108.9527 C9-Si8-C11=110.3874 C10-Si8-C11=106.9222 C6-C7-Si12=115.5755 Si8-C7-Si12=113.0886 C7-Si12-C13=112.1849 C7-Si12-C14=109.8792 C13-Si12-C14=103.2003 C7-Si12-C15=109.3956 C13-Si12-C15=110.4384 C14-Si12-C15=111.6483 C2-N3-C16=121.0865 C4-N3-C16=119.6112 C2-C1-H17=117.3725 C6-C1-H17=121.3871 C1-C2-H18=121.3952 N3-C2-H18=116.9803 N3-C4-H19=116.7129 C5-C4-H19=121.9898 C4-C5-H20=117.9364 C6-C7-H21=105.5892 Si8-C7-H21=105.5237 Si12-C7-H21=107.0509 Si8-C9-H22=108.9371 Si8-C9-H23=114.0864 H22-C9-H23=106.2174 Si8-C9-H24=112.3897 H22-C9-H24=106.8796 H23-C9-H24=107.9165 Si8-C10-H25=106.7767 Si8-C10-H26=113.5633 H25-C10-H26=107.1707 Si8-C10-H27=113.6776 H25-C10-H27=106.8994 H26-C10-H27=108.3396 Si8-C11-H28=108.9324 Si8-C11-H29=111.7941 H28-C11-H29=107.0432 Si8-C11-H30=113.9735 H28-C11-H30=107.1261 H29-C11-H30=107.6505 Si12-C13-H31=107.6142 Si12-C13-H32=114.5717 H31-C13-H32=107.2023 Si12-C13-H33=112.2801 H31-C13-H33=106.8037 H32-C13-H33=107.9774 Si12-C14-H34=110.1348 Si12-C14-H35=108.5372 H34-C14-H35=106.6504 Si12-C14-H36=116.8739 H34-C14-H36=107.6542 H35-C14-H36=106.4869 Si12-C15-H37=113.7668 Si12-C15-H38=111.5008 H37-C15-H38=107.3251 Si12-C15-H39=109.7222 H37-C15-H39=107.2776 H38-C15-H39=106.9343 N3-C16-H40=108.9349 N3-C16-H41=108.8112 H40-C16-H41=109.4636 N3-C16-H42=109.0276 H40-C16-H42=110.65 H41-C16-H42=109.9195 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.583776 -1.235215 0.073147 2 6 0 -2.941847 -1.233332 0.236879 3 7 0 -3.673248 -0.132327 0.022957 4 6 0 -3.059841 0.999300 -0.373210 5 6 0 -1.710230 1.049977 -0.542239 6 6 0 -0.895531 -0.072667 -0.294383 7 6 0 0.602105 -0.021879 -0.617361 8 14 0 1.349239 1.676027 0.039340 9 6 0 1.010400 3.045613 -1.226790 10 6 0 3.206863 1.657510 0.319484 11 6 0 0.548512 2.098347 1.694415 12 14 0 1.630588 -1.569576 -0.064227 13 6 0 3.436668 -1.447102 -0.586186 14 6 0 1.016859 -3.115822 -0.983898 15 6 0 1.498075 -1.773728 1.804029 16 6 0 -5.160360 -0.150197 0.181650 17 1 0 -1.069750 -2.146774 0.262275 18 1 0 -3.468233 -2.115271 0.532632 19 1 0 -3.685957 1.846716 -0.556302 20 1 0 -1.283981 1.964567 -0.885507 21 1 0 0.665974 0.032588 -1.708576 22 1 0 1.794968 3.795764 -1.153929 23 1 0 0.071807 3.571746 -1.070832 24 1 0 1.020853 2.675822 -2.250221 25 1 0 3.487112 2.661468 0.636381 26 1 0 3.778167 1.432828 -0.575058 27 1 0 3.522139 0.979414 1.105048 28 1 0 1.018800 2.994149 2.095904 29 1 0 0.692938 1.307244 2.426305 30 1 0 -0.516899 2.297622 1.630950 31 1 0 3.825774 -2.460657 -0.666698 32 1 0 4.071016 -0.915276 0.110073 33 1 0 3.552849 -0.986768 -1.565492 34 1 0 1.244618 -4.010693 -0.406281 35 1 0 1.564517 -3.201465 -1.920598 36 1 0 -0.036222 -3.148443 -1.239133 37 1 0 0.478411 -1.897430 2.159998 38 1 0 1.923496 -0.921353 2.329459 39 1 0 2.058845 -2.651830 2.118183 40 1 0 -5.450398 0.643299 0.852671 41 1 0 -5.453843 -1.099154 0.599606 42 1 0 -5.619233 -0.016958 -0.786364 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5654470 0.3073769 0.2304385 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1424.3149501868 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65666306 A.U. after 10 cycles Convg = 0.6550D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000919001 -0.011244970 -0.001086529 2 6 -0.000045298 -0.000158629 -0.000057048 3 7 -0.000214755 0.000658015 0.000063633 4 6 -0.000051556 -0.000127023 -0.000097756 5 6 0.000226757 -0.000071195 0.000253687 6 6 0.002055314 0.020779948 0.001490582 7 6 0.000906154 -0.016205298 -0.001055117 8 14 -0.000131716 -0.000181728 0.000255678 9 6 -0.000037852 0.000128657 -0.000273280 10 6 0.000109645 -0.000202522 -0.000002448 11 6 0.000204097 0.000021583 0.000100099 12 14 -0.001433617 0.007032840 0.000247888 13 6 -0.000012422 -0.000031545 0.000032878 14 6 0.000117527 -0.000127287 -0.000055602 15 6 -0.000082403 -0.000026280 -0.000161669 16 6 0.000104947 -0.000434612 -0.000012707 17 1 -0.000176046 0.000219477 -0.000308622 18 1 0.000015181 0.000064909 -0.000032511 19 1 0.000012060 0.000013645 0.000009197 20 1 -0.000258093 -0.000093143 0.000307560 21 1 0.000155678 0.000052217 -0.000065569 22 1 -0.000027616 0.000047889 -0.000011441 23 1 -0.000155947 -0.000038073 0.000242654 24 1 0.000077891 -0.000036625 -0.000098441 25 1 0.000017084 0.000068386 -0.000011494 26 1 -0.000071888 -0.000020656 -0.000004062 27 1 0.000241485 -0.000039433 0.000070957 28 1 -0.000038522 -0.000010341 0.000004169 29 1 -0.000118364 -0.000021222 -0.000080152 30 1 0.000027996 -0.000103979 -0.000114370 31 1 -0.000049863 0.000023305 0.000039861 32 1 -0.000151785 0.000107929 0.000052553 33 1 -0.000073404 0.000002215 -0.000013772 34 1 -0.000009541 0.000012690 -0.000059053 35 1 0.000127075 -0.000021366 0.000007421 36 1 -0.000204747 -0.000272956 0.000239994 37 1 -0.000079148 -0.000131441 0.000041450 38 1 -0.000075878 0.000149322 0.000065546 39 1 -0.000027519 0.000099074 0.000051268 40 1 0.000155986 0.000007190 0.000051014 41 1 -0.000028749 0.000210826 -0.000020744 42 1 -0.000079149 -0.000099792 -0.000005700 ------------------------------------------------------------------- Cartesian Forces: Max 0.020779948 RMS 0.002650407 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000459( 1) 3 N 2 0.000175( 2) 1 0.002250( 42) 4 C 3 -0.000294( 3) 2 0.001274( 43) 1 -0.001113( 82) 0 5 C 4 -0.000561( 4) 3 0.000299( 44) 2 -0.000349( 83) 0 6 C 1 0.000325( 5) 2 0.003097( 45) 3 -0.001109( 84) 0 7 C 6 -0.000272( 6) 1 -0.003689( 46) 2 -0.000726( 85) 0 8 Si 7 0.000274( 7) 6 -0.001582( 47) 1 -0.000622( 86) 0 9 C 8 -0.000092( 8) 7 -0.000327( 48) 6 -0.000371( 87) 0 10 C 8 -0.000025( 9) 7 0.001370( 49) 6 -0.000374( 88) 0 11 C 8 0.000049( 10) 7 0.000539( 50) 6 0.000439( 89) 0 12 Si 7 0.000592( 11) 6 -0.001490( 51) 1 0.023794( 90) 0 13 C 12 -0.000126( 12) 7 0.001133( 52) 6 -0.000593( 91) 0 14 C 12 -0.000277( 13) 7 0.000264( 53) 6 -0.001567( 92) 0 15 C 12 0.000012( 14) 7 0.001069( 54) 6 0.000310( 93) 0 16 C 3 0.000005( 15) 2 0.000388( 55) 1 0.000576( 94) 0 17 H 1 0.000298( 16) 2 0.000388( 56) 3 0.000392( 95) 0 18 H 2 -0.000029( 17) 1 -0.000041( 57) 6 -0.000112( 96) 0 19 H 4 0.000015( 18) 3 -0.000002( 58) 2 -0.000024( 97) 0 20 H 5 -0.000369( 19) 4 -0.000328( 59) 3 0.000149( 98) 0 21 H 7 0.000108( 20) 6 0.000106( 60) 1 0.000259( 99) 0 22 H 9 -0.000025( 21) 8 0.000011( 61) 7 0.000098( 100) 0 23 H 9 0.000148( 22) 8 -0.000430( 62) 7 -0.000259( 101) 0 24 H 9 -0.000031( 23) 8 0.000118( 63) 7 -0.000216( 102) 0 25 H 10 -0.000021( 24) 8 -0.000003( 64) 7 -0.000134( 103) 0 26 H 10 -0.000014( 25) 8 0.000045( 65) 7 -0.000132( 104) 0 27 H 10 -0.000186( 26) 8 -0.000006( 66) 7 -0.000327( 105) 0 28 H 11 -0.000022( 27) 8 0.000039( 67) 7 -0.000054( 106) 0 29 H 11 0.000119( 28) 8 -0.000151( 68) 7 0.000073( 107) 0 30 H 11 -0.000117( 29) 8 0.000170( 69) 7 -0.000120( 108) 0 31 H 13 0.000036( 30) 12 -0.000113( 70) 7 0.000034( 109) 0 32 H 13 -0.000158( 31) 12 0.000029( 71) 7 0.000206( 110) 0 33 H 13 -0.000042( 32) 12 0.000049( 72) 7 -0.000108( 111) 0 34 H 14 0.000014( 33) 12 -0.000011( 73) 7 -0.000115( 112) 0 35 H 14 -0.000004( 34) 12 -0.000205( 74) 7 -0.000160( 113) 0 36 H 14 0.000118( 35) 12 -0.000121( 75) 7 -0.000723( 114) 0 37 H 15 0.000076( 36) 12 0.000282( 76) 7 0.000045( 115) 0 38 H 15 -0.000175( 37) 12 -0.000072( 77) 7 0.000042( 116) 0 39 H 15 -0.000013( 38) 12 -0.000145( 78) 7 -0.000174( 117) 0 40 H 16 0.000099( 39) 3 0.000038( 79) 2 0.000251( 118) 0 41 H 16 -0.000002( 40) 3 -0.000035( 80) 2 -0.000411( 119) 0 42 H 16 -0.000118( 41) 3 0.000069( 81) 2 0.000066( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.023794486 RMS 0.002267380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 48 out of a maximum of 130 on scan point 19 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 39 41 40 42 44 43 45 47 48 Eigenvalues --- -0.00121 0.00038 0.00345 0.00511 0.00676 Eigenvalues --- 0.01024 0.01643 0.02906 0.03655 0.04195 Eigenvalues --- 0.05507 0.07250 0.07773 0.07849 0.07931 Eigenvalues --- 0.08198 0.08281 0.08322 0.08413 0.08562 Eigenvalues --- 0.09036 0.09222 0.09433 0.09649 0.10066 Eigenvalues --- 0.10567 0.11715 0.13115 0.13942 0.15893 Eigenvalues --- 0.17165 0.17794 0.18314 0.18467 0.18757 Eigenvalues --- 0.18934 0.19589 0.19828 0.20026 0.20173 Eigenvalues --- 0.20672 0.21775 0.22035 0.22666 0.23268 Eigenvalues --- 0.23368 0.24506 0.26840 0.28435 0.29504 Eigenvalues --- 0.30031 0.30204 0.30370 0.30725 0.31225 Eigenvalues --- 0.31712 0.31757 0.31955 0.32401 0.32611 Eigenvalues --- 0.33134 0.33324 0.33381 0.33722 0.33926 Eigenvalues --- 0.34145 0.34255 0.34722 0.35118 0.35161 Eigenvalues --- 0.35597 0.36405 0.36614 0.37400 0.37619 Eigenvalues --- 0.38122 0.38379 0.38413 0.38425 0.38461 Eigenvalues --- 0.38491 0.38516 0.38543 0.38607 0.38641 Eigenvalues --- 0.38701 0.38848 0.39139 0.39289 0.39299 Eigenvalues --- 0.39520 0.40017 0.40201 0.40625 0.40822 Eigenvalues --- 0.41170 0.41246 0.41297 0.41324 0.41611 Eigenvalues --- 0.43180 0.44070 0.46166 0.47274 0.49123 Eigenvalues --- 0.51342 0.51787 0.53961 0.56281 0.57935 Eigenvalues --- 0.61622 0.68802 0.73868 0.78791 0.83821 Eigenvalues --- 1.15316 2.15389 3.50372 24.157631000.00000 RFO step: Lambda=-1.54110241D-03. Quartic linear search produced a step of 0.39729. Maximum step size ( 0.071) exceeded in Quadratic search. -- Step size scaled by 0.034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.58497 0.00046 0.00010 -0.00002 0.00008 2.58505 r2 2.53034 0.00017 -0.00012 -0.00004 -0.00016 2.53018 r3 2.54503 -0.00029 0.00009 0.00009 0.00017 2.54521 r4 2.57210 -0.00056 -0.00008 -0.00007 -0.00015 2.57196 r5 2.64580 0.00033 -0.00015 -0.00007 -0.00021 2.64559 r6 2.89678 -0.00027 0.00002 -0.00039 -0.00037 2.89641 r7 3.71866 0.00027 0.00007 0.00082 0.00089 3.71955 r8 3.58235 -0.00009 -0.00015 -0.00072 -0.00087 3.58148 r9 3.55027 -0.00002 0.00001 0.00009 0.00010 3.55036 r10 3.56492 0.00005 0.00005 0.00013 0.00019 3.56511 r11 3.66388 0.00059 -0.00006 0.00020 0.00014 3.66402 r12 3.56020 -0.00013 0.00004 0.00000 0.00004 3.56024 r13 3.59214 -0.00028 -0.00015 -0.00053 -0.00068 3.59146 r14 3.56032 0.00001 0.00002 -0.00015 -0.00013 3.56019 r15 2.82639 0.00001 0.00000 -0.00004 -0.00004 2.82635 r16 2.00963 0.00030 -0.00005 0.00004 -0.00002 2.00962 r17 2.01977 -0.00003 -0.00002 -0.00001 -0.00003 2.01974 r18 2.02091 0.00002 0.00002 0.00001 0.00003 2.02093 r19 2.01413 -0.00037 0.00001 -0.00012 -0.00011 2.01401 r20 2.06819 0.00011 -0.00004 -0.00006 -0.00010 2.06809 r21 2.05588 -0.00002 0.00002 0.00007 0.00009 2.05597 r22 2.05459 0.00015 -0.00006 -0.00014 -0.00019 2.05440 r23 2.05647 -0.00003 0.00002 0.00002 0.00004 2.05652 r24 2.05876 -0.00002 0.00001 -0.00003 -0.00002 2.05873 r25 2.05022 -0.00001 0.00004 -0.00010 -0.00005 2.05017 r26 2.04957 -0.00019 -0.00005 0.00009 0.00004 2.04961 r27 2.05696 -0.00002 -0.00002 -0.00002 -0.00004 2.05692 r28 2.05483 0.00012 0.00001 0.00010 0.00011 2.05493 r29 2.05176 -0.00012 0.00001 -0.00007 -0.00006 2.05169 r30 2.05727 0.00004 0.00002 0.00000 0.00002 2.05729 r31 2.04406 -0.00016 0.00000 -0.00014 -0.00014 2.04392 r32 2.05663 -0.00004 0.00002 0.00006 0.00008 2.05671 r33 2.05825 0.00001 -0.00002 0.00006 0.00004 2.05828 r34 2.05683 0.00000 0.00007 0.00010 0.00016 2.05699 r35 2.04858 0.00012 -0.00010 -0.00012 -0.00022 2.04836 r36 2.05427 0.00008 0.00002 0.00010 0.00012 2.05440 r37 2.05590 -0.00018 -0.00001 -0.00007 -0.00008 2.05582 r38 2.05643 -0.00001 -0.00001 0.00001 0.00000 2.05643 r39 2.03883 0.00010 0.00005 0.00007 0.00012 2.03895 r40 2.03647 0.00000 -0.00002 -0.00002 -0.00005 2.03643 r41 2.04000 -0.00012 -0.00003 -0.00004 -0.00007 2.03993 a1 2.12270 0.00225 0.00001 -0.00010 -0.00010 2.12261 a2 2.08187 0.00127 0.00001 -0.00004 -0.00003 2.08184 a3 2.11699 0.00030 -0.00004 0.00005 0.00001 2.11700 a4 2.11567 0.00310 0.00001 0.00014 0.00015 2.11583 a5 2.16890 -0.00369 0.00031 -0.00070 -0.00039 2.16851 a6 1.90627 -0.00158 -0.00021 -0.00074 -0.00096 1.90531 a7 1.90988 -0.00033 0.00007 0.00091 0.00098 1.91085 a8 2.00057 0.00137 0.00006 0.00064 0.00070 2.00127 a9 1.90158 0.00054 -0.00052 0.00006 -0.00045 1.90113 a10 2.01717 -0.00149 0.00093 0.00043 0.00136 2.01854 a11 1.95800 0.00113 -0.00034 -0.00078 -0.00112 1.95688 a12 1.91775 0.00026 0.00052 0.00153 0.00205 1.91981 a13 1.90931 0.00107 0.00025 -0.00018 0.00007 1.90938 a14 2.11336 0.00039 0.00036 0.00019 0.00055 2.11390 a15 2.04854 0.00039 -0.00003 0.00027 0.00024 2.04878 a16 2.11875 -0.00004 -0.00005 0.00002 -0.00002 2.11872 a17 2.03703 0.00000 -0.00006 -0.00005 -0.00010 2.03692 a18 2.05838 -0.00033 0.00004 0.00012 0.00015 2.05853 a19 1.84288 0.00011 0.00004 0.00014 0.00018 1.84306 a20 1.90131 0.00001 -0.00009 -0.00046 -0.00055 1.90076 a21 1.99118 -0.00043 0.00060 0.00162 0.00222 1.99340 a22 1.96157 0.00012 -0.00042 -0.00109 -0.00151 1.96006 a23 1.86360 0.00000 -0.00010 -0.00008 -0.00018 1.86342 a24 1.98205 0.00005 -0.00033 0.00037 0.00004 1.98209 a25 1.98405 -0.00001 0.00038 -0.00030 0.00008 1.98413 a26 1.90123 0.00004 0.00016 -0.00030 -0.00014 1.90109 a27 1.95118 -0.00015 0.00015 -0.00023 -0.00008 1.95109 a28 1.98921 0.00017 -0.00029 0.00052 0.00023 1.98944 a29 1.87822 -0.00011 -0.00016 0.00019 0.00003 1.87825 a30 1.99965 0.00003 0.00032 0.00013 0.00045 2.00010 a31 1.95966 0.00005 -0.00021 -0.00017 -0.00038 1.95928 a32 1.92221 -0.00001 -0.00042 -0.00211 -0.00253 1.91968 a33 1.89433 -0.00020 -0.00051 0.00042 -0.00009 1.89424 a34 2.03983 -0.00012 0.00103 0.00182 0.00285 2.04269 a35 1.98561 0.00028 -0.00030 -0.00018 -0.00047 1.98513 a36 1.94606 -0.00007 0.00051 0.00027 0.00078 1.94684 a37 1.91501 -0.00015 -0.00016 -0.00019 -0.00036 1.91466 a38 1.90127 0.00004 0.00006 0.00012 0.00018 1.90145 a39 1.89911 -0.00003 -0.00003 -0.00001 -0.00004 1.89907 a40 1.90289 0.00007 -0.00003 -0.00009 -0.00012 1.90277 d1 0.00912 -0.00111 -0.00026 0.00018 -0.00008 0.00904 d2 -0.01598 -0.00035 0.00012 -0.00025 -0.00013 -0.01611 d3 0.02799 -0.00111 0.00013 0.00056 0.00069 0.02868 d4 3.24037 -0.00073 0.00056 0.00081 0.00136 3.24173 d6 4.84696 -0.00037 -0.00225 -0.00403 -0.00628 4.84068 d7 2.76144 -0.00037 -0.00191 -0.00429 -0.00620 2.75524 d8 0.67172 0.00044 -0.00235 -0.00257 -0.00492 0.66680 d10 3.08963 -0.00059 0.00060 -0.00486 -0.00427 3.08537 d11 1.09673 -0.00157 0.00141 -0.00334 -0.00193 1.09479 d12 5.23488 0.00031 0.00022 -0.00267 -0.00245 5.23243 d13 3.12210 0.00058 0.00053 0.00248 0.00301 3.12511 d14 3.14063 0.00039 -0.00040 0.00069 0.00030 3.14093 d15 3.15896 -0.00011 0.00014 0.00014 0.00028 3.15923 d16 3.11498 -0.00002 0.00005 -0.00039 -0.00034 3.11464 d17 3.11010 0.00015 0.00006 -0.00051 -0.00045 3.10966 d18 8.08263 0.00026 0.00032 0.00106 0.00139 8.08401 d19 3.64081 0.00010 -0.00611 -0.01888 -0.02499 3.61582 d20 1.57300 -0.00026 -0.00639 -0.01963 -0.02602 1.54698 d21 5.70469 -0.00022 -0.00640 -0.01980 -0.02620 5.67849 d22 3.09953 -0.00013 0.00322 0.00027 0.00349 3.10303 d23 1.04185 -0.00013 0.00351 0.00010 0.00361 1.04546 d24 5.15252 -0.00033 0.00337 0.00001 0.00338 5.15589 d25 3.06269 -0.00005 -0.00326 -0.00741 -0.01067 3.05202 d26 1.00163 0.00007 -0.00351 -0.00696 -0.01047 0.99116 d27 5.14929 -0.00012 -0.00339 -0.00732 -0.01072 5.13858 d28 3.58443 0.00003 -0.00103 0.00300 0.00196 3.58640 d29 1.50571 0.00021 -0.00117 0.00281 0.00163 1.50735 d30 5.63083 -0.00011 -0.00139 0.00296 0.00157 5.63240 d31 3.57575 -0.00011 -0.00635 -0.02451 -0.03086 3.54489 d32 1.54398 -0.00016 -0.00577 -0.02345 -0.02923 1.51476 d33 5.72642 -0.00072 -0.00583 -0.02594 -0.03177 5.69465 d34 1.02631 0.00004 0.00177 0.00750 0.00927 1.03558 d35 -1.09508 0.00004 0.00161 0.00725 0.00885 -1.08623 d36 3.12372 -0.00017 0.00139 0.00692 0.00831 3.13203 d37 -4.07097 0.00025 -0.01243 -0.02314 -0.03557 -4.10654 d38 0.13046 -0.00041 -0.01267 -0.02371 -0.03638 0.09408 d39 -1.96186 0.00007 -0.01227 -0.02308 -0.03535 -1.99721 d5 10.05572 -0.00062 0.00073 0.00127 0.00200 10.05772 d9 6.02139 0.02379 0.00000 0.00000 0.00000 6.02139 Item Value Threshold Converged? Maximum Force 0.003689 0.002500 NO RMS Force 0.000653 0.001667 YES Maximum Displacement 0.036378 0.010000 NO RMS Displacement 0.008871 0.006667 NO Predicted change in Energy=-5.491863D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.367949( 1) 3 3 N 2 1.338916( 2) 1 121.616( 42) 4 4 C 3 1.346865( 3) 2 119.281( 43) 1 0.518( 82) 0 5 5 C 4 1.361020( 4) 3 121.295( 44) 2 -0.923( 83) 0 6 6 C 1 1.399986( 5) 2 121.228( 45) 3 1.643( 84) 0 7 7 C 6 1.532714( 6) 1 124.246( 46) 2 185.737( 85) 0 8 8 Si 7 1.968300( 7) 6 109.166( 47) 1 576.265( 86) 0 9 9 C 8 1.895235( 8) 7 109.484( 48) 6 277.350( 87) 0 10 10 C 8 1.878772( 9) 7 114.664( 49) 6 157.864( 88) 0 11 11 C 8 1.886575( 10) 7 108.927( 50) 6 38.205( 89) 0 12 12 Si 7 1.938916( 11) 6 115.654( 51) 1 345.000( 90) 0 13 13 C 12 1.883997( 12) 7 112.121( 52) 6 176.778( 91) 0 14 14 C 12 1.900520( 13) 7 109.997( 53) 6 62.727( 92) 0 15 15 C 12 1.883973( 14) 7 109.400( 54) 6 299.796( 93) 0 16 16 C 3 1.495639( 15) 2 121.118( 55) 1 179.056( 94) 0 17 17 H 1 1.063444( 16) 2 117.386( 56) 3 179.962( 95) 0 18 18 H 2 1.068801( 17) 1 121.394( 57) 6 181.011( 96) 0 19 19 H 4 1.069433( 18) 3 116.707( 58) 2 178.456( 97) 0 20 20 H 5 1.065771( 19) 4 117.945( 59) 3 178.170( 98) 0 21 21 H 7 1.094384( 20) 6 105.599( 60) 1 463.180( 99) 0 22 22 H 9 1.087974( 21) 8 108.906( 61) 7 207.171(100) 0 23 23 H 9 1.087141( 22) 8 114.214( 62) 7 88.636(101) 0 24 24 H 9 1.088261( 23) 8 112.303( 63) 7 325.354(102) 0 25 25 H 10 1.089436( 24) 8 106.766( 64) 7 177.790(103) 0 26 26 H 10 1.084903( 25) 8 113.566( 65) 7 59.901(104) 0 27 27 H 10 1.084607( 26) 8 113.682( 66) 7 295.411(105) 0 28 28 H 11 1.088477( 27) 8 108.924( 67) 7 174.868(106) 0 29 29 H 11 1.087424( 28) 8 111.789( 68) 7 56.789(107) 0 30 30 H 11 1.085709( 29) 8 113.987( 69) 7 294.419(108) 0 31 31 H 13 1.088670( 30) 12 107.616( 70) 7 205.485(109) 0 32 32 H 13 1.081598( 31) 12 114.598( 71) 7 86.365(110) 0 33 33 H 13 1.088366( 32) 12 112.258( 72) 7 322.713(111) 0 34 34 H 14 1.089197( 33) 12 109.990( 73) 7 203.107(112) 0 35 35 H 14 1.088513( 34) 12 108.532( 74) 7 86.789(113) 0 36 36 H 14 1.083945( 35) 12 117.037( 75) 7 326.279(114) 0 37 37 H 15 1.087141( 36) 12 113.740( 76) 7 59.334(115) 0 38 38 H 15 1.087893( 37) 12 111.546( 77) 7 -62.236(116) 0 39 39 H 15 1.088216( 38) 12 109.702( 78) 7 179.452(117) 0 40 40 H 16 1.078964( 39) 3 108.945( 79) 2 -235.288(118) 0 41 41 H 16 1.077630( 40) 3 108.809( 80) 2 5.391(119) 0 42 42 H 16 1.079487( 41) 3 109.021( 81) 2 -114.432(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.367949 3 7 0 1.140190 0.000000 2.069848 4 6 0 2.316985 0.010621 1.414802 5 6 0 2.369180 0.002600 0.054806 6 6 0 1.196652 -0.034329 -0.725814 7 6 0 1.284244 0.089872 -2.250975 8 14 0 2.724569 -1.077086 -2.912697 9 6 0 4.389319 -0.188596 -2.736315 10 6 0 2.571342 -1.563196 -4.721012 11 6 0 2.723000 -2.677549 -1.913858 12 14 0 -0.384140 -0.148134 -3.209745 13 6 0 -0.181643 0.120398 -5.063479 14 6 0 -1.619122 1.207851 -2.711648 15 6 0 -1.065994 -1.869498 -2.861410 16 6 0 1.127266 0.021105 3.565282 17 1 0 -0.944260 -0.000626 -0.489169 18 1 0 -0.912279 0.010070 1.924708 19 1 0 3.201307 0.035930 2.015652 20 1 0 3.328207 0.041772 -0.408444 21 1 0 1.622681 1.112553 -2.444006 22 1 0 5.074092 -0.569900 -3.490888 23 1 0 4.877681 -0.342899 -1.777374 24 1 0 4.304376 0.883971 -2.899709 25 1 0 3.445477 -2.168303 -4.958928 26 1 0 2.573600 -0.716582 -5.399433 27 1 0 1.699161 -2.170893 -4.936365 28 1 0 3.457993 -3.359157 -2.338099 29 1 0 1.759624 -3.179989 -1.958045 30 1 0 2.977333 -2.544583 -0.866767 31 1 0 -1.149335 0.422632 -5.460252 32 1 0 0.130021 -0.756853 -5.614069 33 1 0 0.516060 0.924478 -5.289771 34 1 0 -2.637586 0.872328 -2.902716 35 1 0 -1.453074 2.076894 -3.345724 36 1 0 -1.576753 1.560908 -1.687689 37 1 0 -1.256675 -2.059844 -1.808185 38 1 0 -0.390222 -2.645768 -3.213897 39 1 0 -2.007715 -2.004886 -3.389657 40 1 0 1.698088 -0.817675 3.932401 41 1 0 0.107937 -0.061161 3.905118 42 1 0 1.554329 0.951509 3.907707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367949 0.000000 3 N 2.363113 1.338916 0.000000 4 C 2.714811 2.317483 1.346865 0.000000 5 C 2.369816 2.708757 2.360258 1.361020 0.000000 6 C 1.399986 2.411846 2.796443 2.416486 1.409097 7 C 2.593116 3.841090 4.324158 3.809299 2.549771 8 Si 4.131247 5.187227 5.338176 4.480679 3.177751 9 C 5.175819 6.012210 5.804447 4.643923 3.450779 10 C 5.598512 6.791968 7.113899 6.339544 5.030013 11 C 4.271634 5.035301 5.054154 4.297800 3.344253 12 Si 3.236043 4.596171 5.497238 5.357958 4.273265 13 C 5.068167 6.435119 7.255763 6.944301 5.719915 14 C 3.381346 4.552315 5.651143 5.826997 5.001246 15 C 3.580368 4.745402 5.716605 5.767615 4.879497 16 C 3.739306 2.469706 1.495639 2.457663 3.723726 17 H 1.063444 2.083390 3.300530 3.776367 3.357797 18 H 2.129990 1.068801 2.057619 3.269274 3.776846 19 H 3.783188 3.266370 2.062142 1.069433 2.130367 20 H 3.353436 3.772834 3.306220 2.085129 1.065771 21 H 3.137520 4.289740 4.673911 4.072678 2.834311 22 H 6.185264 7.048368 6.835360 5.657246 4.496248 23 H 5.202731 5.813983 5.374712 4.107569 3.125512 24 H 5.264730 6.125518 5.957347 4.829852 3.640187 25 H 6.415903 7.523444 7.708409 6.829761 5.568551 26 H 6.024183 7.275601 7.639261 6.857731 5.505246 27 H 5.653992 6.880720 7.356103 6.743740 5.484960 28 H 5.358018 6.080825 6.007174 5.171224 4.267659 29 H 4.128261 4.926544 5.169134 4.676188 3.814708 30 H 4.011321 4.509254 4.298105 3.488651 2.776200 31 H 5.595886 6.937141 7.881812 7.710480 6.555322 32 H 5.666348 7.024123 7.786902 7.401139 6.142210 33 H 5.394688 6.741381 7.443668 7.002126 5.731354 34 H 4.017907 5.094742 6.305469 6.628067 5.879717 35 H 4.197473 5.351974 6.353497 6.414471 5.520501 36 H 2.787630 3.776177 4.892576 5.214407 4.586394 37 H 3.015248 3.988736 5.002705 5.238847 4.568505 38 H 4.181088 5.305250 6.104114 5.984164 5.031160 39 H 4.420437 5.539432 6.613250 6.771125 5.920434 40 H 4.360719 3.182531 2.109252 2.721656 4.019820 41 H 3.907088 2.540200 2.106538 3.329673 4.465667 42 H 4.311784 3.125969 2.110594 2.771551 4.050834 6 7 8 9 10 6 C 0.000000 7 C 1.532714 0.000000 8 Si 2.864320 1.968300 0.000000 9 C 3.776113 3.155089 1.895235 0.000000 10 C 4.493197 3.238879 1.878772 3.022183 0.000000 11 C 3.275332 3.137242 1.886575 3.106114 3.024053 12 Si 2.946484 1.938916 3.258108 4.797049 3.608491 13 C 4.554006 3.171740 3.808661 5.138566 3.245104 14 C 3.662667 3.145097 4.912129 6.168633 5.410752 15 C 3.612226 3.120157 3.872843 5.709774 4.096603 16 C 4.292015 5.818781 6.761776 7.098950 8.559091 17 H 2.154214 2.842249 4.526871 5.790687 5.719229 18 H 3.387452 4.718836 6.148908 7.061978 7.666576 19 H 3.396942 4.677836 5.074910 4.903364 6.952461 20 H 2.156395 2.752275 2.808470 2.568659 4.663369 21 H 2.109270 1.094384 2.495666 3.071273 3.639279 22 H 4.792390 4.041736 2.472205 1.087974 2.960338 23 H 3.840698 3.650257 2.542416 1.087141 3.933615 24 H 3.902185 3.189459 2.518274 1.088261 3.508444 25 H 5.246933 4.135612 2.428481 3.122513 1.089436 26 H 4.919773 3.496512 2.517262 3.266160 1.084903 27 H 4.748280 3.534761 2.518553 4.000834 1.084607 28 H 4.332159 4.077815 2.464938 3.328423 3.112861 29 H 3.424982 3.317195 2.502934 4.058255 3.302559 30 H 3.080920 3.423877 2.530468 3.322588 3.997894 31 H 5.303524 4.041349 4.873020 6.202429 4.281755 32 H 5.055173 3.655075 3.759207 5.171653 2.721725 33 H 4.712984 3.243602 3.812381 4.770870 3.276613 34 H 4.501367 4.051883 5.705526 7.108491 6.030830 35 H 4.282783 3.555227 5.252409 6.295822 5.597999 36 H 3.340922 3.265967 5.192401 6.305108 6.013964 37 H 3.360514 3.357620 4.246890 6.019987 4.835798 38 H 3.940601 3.348848 3.500487 5.395349 3.494885 39 H 4.609460 4.064678 4.845908 6.681902 4.789088 40 H 4.750162 6.263309 6.926494 7.218742 8.729257 41 H 4.757263 6.269289 7.373023 7.902854 9.095856 42 H 4.750719 6.224527 7.211282 7.313005 9.045046 11 12 13 14 15 11 C 0.000000 12 Si 4.210889 0.000000 13 C 5.117185 1.883997 0.000000 14 C 5.881057 1.900520 2.963108 0.000000 15 C 3.988393 1.883973 3.096913 3.130248 0.000000 16 C 6.312692 6.943629 8.728037 6.953479 7.048910 17 H 4.758619 2.781552 4.639025 2.618257 3.022421 18 H 5.930695 5.163968 7.027145 4.840466 5.144252 19 H 4.799250 6.339881 7.846374 6.852540 6.754720 20 H 3.166584 4.654554 5.830487 5.580372 5.383214 21 H 3.982039 2.490586 3.331906 3.254228 4.036809 22 H 3.529425 5.481717 5.529222 6.968983 6.307602 23 H 3.179916 5.456774 6.050610 6.744341 6.231605 24 H 4.019588 4.810774 5.038781 5.935327 6.035224 25 H 3.170765 4.669763 4.290114 6.488362 4.984198 26 H 4.002118 3.723720 2.899097 5.339152 4.584476 27 H 3.231176 3.378300 2.967085 5.232234 3.470210 28 H 1.088477 5.082560 5.725552 6.839166 4.791596 29 H 1.087424 3.918497 4.929989 5.589005 3.243080 30 H 1.085709 4.746790 5.890131 6.213835 4.558819 31 H 6.097788 2.444602 1.088670 2.896911 3.466235 32 H 4.909600 2.532918 1.081598 3.917092 3.200869 33 H 5.407585 2.507462 1.088366 3.359467 4.025684 34 H 6.505025 2.492715 3.356480 1.089197 3.160572 35 H 6.488033 2.472217 2.897429 1.088513 3.994796 36 H 6.041817 2.580659 3.926495 1.083945 3.661445 37 H 4.028715 2.525931 4.062770 3.409611 1.087141 38 H 3.373909 2.497645 3.334087 4.075884 1.087893 39 H 5.001013 2.473033 3.263902 3.306415 1.088216 40 H 6.219994 7.469552 9.237923 7.697404 7.409611 41 H 6.895254 7.132389 8.975107 6.955194 7.101696 42 H 6.958914 7.458218 9.175322 7.345228 7.787498 16 17 18 19 20 16 C 0.000000 17 H 4.553049 0.000000 18 H 2.617508 2.414112 0.000000 19 H 2.589057 4.843675 4.114672 0.000000 20 H 4.542584 4.273439 4.840075 2.427423 0.000000 21 H 6.127661 3.413171 5.169831 4.851776 2.863372 22 H 8.106556 6.749440 8.093311 5.847763 3.594957 23 H 6.537743 5.972571 6.881397 4.164227 2.103048 24 H 7.254977 5.843064 7.159064 5.108495 2.805104 25 H 9.101085 6.629280 8.433255 7.318676 5.060146 26 H 9.110553 6.082649 8.143858 7.479557 5.104361 27 H 8.798291 5.610284 7.658364 7.446949 5.296390 28 H 7.190852 5.837645 6.972982 5.526992 3.912381 29 H 6.415139 4.424582 5.691336 5.311389 3.904030 30 H 5.445049 4.689689 5.426570 3.875249 2.649982 31 H 9.316888 4.993283 7.400273 8.658336 6.761228 32 H 9.266078 5.290611 7.649034 8.262805 6.161552 33 H 8.921974 5.102366 7.411141 7.833855 5.702166 34 H 7.532177 3.074835 5.198480 7.680012 6.519348 35 H 7.658095 3.568597 5.686974 7.387364 5.969085 36 H 6.105442 2.067580 3.986984 6.234594 5.291774 37 H 6.235998 2.465317 4.282247 6.235992 5.234234 38 H 7.441253 3.837692 5.807864 6.887580 5.377745 39 H 7.893283 3.682503 5.788135 7.779216 6.445813 40 H 1.078964 5.215347 3.395586 2.581130 4.715811 41 H 1.077630 4.518908 2.228887 3.626078 5.384008 42 H 1.079487 5.146069 3.301931 2.670336 4.754306 21 22 23 24 25 21 H 0.000000 22 H 3.979805 0.000000 23 H 3.627363 1.739608 0.000000 24 H 2.729727 1.748055 1.758842 0.000000 25 H 4.517902 2.713378 3.937714 3.780803 0.000000 26 H 3.603406 3.149050 4.309030 3.435982 1.749774 27 H 4.122951 4.005339 4.839812 4.501923 1.746463 28 H 4.834850 3.423544 3.380494 4.363016 2.878721 29 H 4.322132 4.488638 4.219478 4.886540 3.587604 30 H 4.206829 3.896381 3.047612 4.201058 4.136003 31 H 4.154252 6.602618 7.104544 6.042531 5.298733 32 H 3.971400 5.383928 6.118158 5.242642 3.662464 33 H 3.059144 5.122968 5.741682 4.479439 4.272732 34 H 4.291619 7.867397 7.695609 6.941973 7.104724 35 H 3.347136 7.044890 6.956549 5.896628 6.679815 36 H 3.318044 7.212878 6.729951 6.042758 7.059094 37 H 4.331174 6.717889 6.370178 6.386139 5.661199 38 H 4.332377 5.851895 5.926010 5.881924 4.240953 39 H 4.877752 7.226439 7.264319 6.959027 5.676850 40 H 6.662584 8.158677 6.552614 7.507734 9.161511 41 H 6.632000 8.923139 7.424321 8.050407 9.703119 42 H 6.354122 8.333224 6.711207 7.342223 9.587851 26 27 28 29 30 26 H 0.000000 27 H 1.759004 0.000000 28 H 4.139700 3.355063 0.000000 29 H 4.309766 3.145206 1.749571 0.000000 30 H 4.904044 4.281938 1.749108 1.754264 0.000000 31 H 3.893810 3.887770 6.728836 5.805719 6.850829 32 H 2.453318 2.218330 5.345967 4.679070 5.817219 33 H 2.634117 3.332558 5.976359 5.430791 6.136384 34 H 5.992887 5.674883 7.441796 6.053852 6.880965 35 H 5.313693 5.523623 7.394899 6.315211 6.865259 36 H 6.015765 5.933957 7.069564 5.803499 6.186167 37 H 5.419633 4.305208 4.919057 3.221062 4.364409 38 H 4.157230 2.749168 4.010573 2.546447 4.106054 39 H 5.165983 4.020050 5.728332 4.198002 5.613105 40 H 9.373359 8.971411 6.991106 6.346784 5.258393 41 H 9.647991 9.227935 7.815203 6.843378 6.096860 42 H 9.510221 9.380191 7.824057 7.177637 6.086313 31 32 33 34 35 31 H 0.000000 32 H 1.746882 0.000000 33 H 1.747700 1.755298 0.000000 34 H 2.993010 4.203013 3.955533 0.000000 35 H 2.701864 3.960013 2.997478 1.746512 0.000000 36 H 3.963659 4.868424 4.214250 1.753795 1.740867 37 H 4.417217 4.255052 4.916321 3.420898 4.417601 38 H 3.877814 3.098302 4.228151 4.186225 4.842579 39 H 3.304092 3.327990 4.308254 2.985332 4.119525 40 H 9.892831 9.674586 9.459426 8.268796 8.442715 41 H 9.461762 9.544600 9.256567 7.399723 7.718985 42 H 9.764639 9.778107 9.255936 7.997518 7.932416 36 37 38 39 40 36 H 0.000000 37 H 3.636868 0.000000 38 H 4.629610 1.752163 0.000000 39 H 3.974583 1.751610 1.748687 0.000000 40 H 6.925868 6.574795 7.666324 8.291862 0.000000 41 H 6.062077 6.204734 7.590041 7.840139 1.761146 42 H 6.440769 7.045667 8.212121 8.641757 1.775187 41 42 41 H 0.000000 42 H 1.765661 0.000000 Interatomic angles: C1-C2-N3=121.6164 C2-N3-C4=119.2808 N3-C4-C5=121.2949 C2-C1-C6=121.2279 C1-C6-C7=124.2462 C6-C7-Si8=109.1662 C7-Si8-C9=109.4838 C7-Si8-C10=114.6643 C9-Si8-C10=106.4102 C7-Si8-C11=108.9268 C9-Si8-C11=110.4361 C10-Si8-C11=106.8594 C6-C7-Si12=115.6536 Si8-C7-Si12=112.9945 C7-Si12-C13=112.1209 C7-Si12-C14=109.9968 C13-Si12-C14=103.0631 C7-Si12-C15=109.3996 C13-Si12-C15=110.5519 C14-Si12-C15=111.6083 C2-N3-C16=121.1177 C4-N3-C16=119.5855 C2-C1-H17=117.3862 C6-C1-H17=121.364 C1-C2-H18=121.3939 N3-C2-H18=116.9868 N3-C4-H19=116.7071 C5-C4-H19=121.995 C4-C5-H20=117.9452 C6-C7-H21=105.5994 Si8-C7-H21=105.5713 Si12-C7-H21=107.073 Si8-C9-H22=108.9056 Si8-C9-H23=114.2135 H22-C9-H23=106.2178 Si8-C9-H24=112.3032 H22-C9-H24=106.8826 H23-C9-H24=107.9019 Si8-C10-H25=106.7662 Si8-C10-H26=113.5656 H25-C10-H26=107.1698 Si8-C10-H27=113.682 H25-C10-H27=106.8975 H26-C10-H27=108.3452 Si8-C11-H28=108.9243 Si8-C11-H29=111.7894 H28-C11-H29=107.0405 Si8-C11-H30=113.9866 H28-C11-H30=107.1218 H29-C11-H30=107.6564 Si12-C13-H31=107.6158 Si12-C13-H32=114.5976 H31-C13-H32=107.2037 Si12-C13-H33=112.2584 H31-C13-H33=106.7945 H32-C13-H33=107.978 Si12-C14-H34=109.9898 Si12-C14-H35=108.5318 H34-C14-H35=106.642 Si12-C14-H36=117.0374 H34-C14-H36=107.6137 H35-C14-H36=106.5154 Si12-C15-H37=113.7398 Si12-C15-H38=111.5456 H37-C15-H38=107.3326 Si12-C15-H39=109.7018 H37-C15-H39=107.2602 H38-C15-H39=106.9475 N3-C16-H40=108.9452 N3-C16-H41=108.8086 H40-C16-H41=109.4983 N3-C16-H42=109.0208 H40-C16-H42=110.6587 H41-C16-H42=109.8754 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.583875 -1.234839 0.075402 2 6 0 -2.942060 -1.233817 0.238544 3 7 0 -3.674275 -0.134112 0.021276 4 6 0 -3.061587 0.997045 -0.377652 5 6 0 -1.711992 1.048478 -0.545947 6 6 0 -0.896362 -0.072646 -0.294185 7 6 0 0.600895 -0.022354 -0.618075 8 14 0 1.347667 1.675829 0.039732 9 6 0 1.018640 3.044688 -1.229079 10 6 0 3.203808 1.655961 0.329788 11 6 0 0.540329 2.100438 1.691119 12 14 0 1.631924 -1.568190 -0.064210 13 6 0 3.435227 -1.445732 -0.595762 14 6 0 1.019477 -3.118778 -0.976659 15 6 0 1.505447 -1.767751 1.804890 16 6 0 -5.161066 -0.151063 0.182834 17 1 0 -1.068870 -2.145336 0.266920 18 1 0 -3.467741 -2.115544 0.536122 19 1 0 -3.688462 1.843282 -0.563653 20 1 0 -1.286272 1.962253 -0.891843 21 1 0 0.664282 0.031955 -1.709271 22 1 0 1.790526 3.805612 -1.134873 23 1 0 0.069183 3.557213 -1.095940 24 1 0 1.059974 2.677609 -2.252728 25 1 0 3.482632 2.659304 0.649833 26 1 0 3.779813 1.432616 -0.562035 27 1 0 3.514633 0.976504 1.115980 28 1 0 1.017270 2.989837 2.098892 29 1 0 0.671913 1.305218 2.421052 30 1 0 -0.522482 2.311065 1.621593 31 1 0 3.824341 -2.459244 -0.676914 32 1 0 4.073263 -0.912531 0.095947 33 1 0 3.545682 -0.987003 -1.576531 34 1 0 1.279377 -4.011577 -0.409461 35 1 0 1.543796 -3.190152 -1.927897 36 1 0 -0.039147 -3.171004 -1.203646 37 1 0 0.487569 -1.900196 2.163019 38 1 0 1.923883 -0.910229 2.327458 39 1 0 2.074693 -2.640012 2.120063 40 1 0 -5.446648 0.622435 0.878756 41 1 0 -5.457420 -1.111611 0.571176 42 1 0 -5.621432 0.013610 -0.779578 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5655692 0.3072429 0.2304189 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1424.2897053505 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65671391 A.U. after 10 cycles Convg = 0.5612D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000979094 -0.011451585 -0.001097420 2 6 -0.000051207 -0.000129116 -0.000075161 3 7 -0.000159991 0.000626076 0.000063112 4 6 -0.000059993 -0.000130730 -0.000078809 5 6 0.000233538 -0.000114191 0.000215898 6 6 0.001929767 0.021114863 0.001579873 7 6 0.000993985 -0.016362097 -0.001138767 8 14 -0.000152332 -0.000235105 0.000223571 9 6 -0.000042072 0.000133452 -0.000263136 10 6 0.000054153 -0.000134500 -0.000021674 11 6 0.000207946 0.000029936 0.000123631 12 14 -0.001466596 0.007092600 0.000348709 13 6 0.000008179 -0.000038692 0.000030676 14 6 0.000129855 -0.000076001 -0.000063394 15 6 -0.000095849 -0.000028722 -0.000178056 16 6 0.000085784 -0.000414025 -0.000012762 17 1 -0.000116745 0.000202254 -0.000238604 18 1 0.000014308 0.000059648 -0.000026813 19 1 0.000010696 0.000012715 0.000005621 20 1 -0.000225207 -0.000114701 0.000300222 21 1 0.000190010 0.000039872 -0.000063345 22 1 -0.000037393 0.000039743 -0.000017520 23 1 -0.000153025 -0.000000999 0.000233183 24 1 0.000085887 -0.000036204 -0.000086424 25 1 0.000014182 0.000066033 -0.000013241 26 1 -0.000066062 -0.000016280 -0.000010103 27 1 0.000190913 -0.000027509 0.000044332 28 1 -0.000032261 -0.000001956 0.000010522 29 1 -0.000091788 -0.000018752 -0.000072797 30 1 0.000018575 -0.000098697 -0.000095775 31 1 -0.000032967 0.000025765 0.000045101 32 1 -0.000113870 0.000037891 0.000030407 33 1 -0.000052240 -0.000014972 -0.000009183 34 1 -0.000002904 0.000006268 -0.000084317 35 1 0.000140109 -0.000008544 0.000034935 36 1 -0.000250267 -0.000260948 0.000186093 37 1 -0.000050346 -0.000109701 0.000028667 38 1 -0.000093360 0.000141257 0.000061870 39 1 -0.000029020 0.000082617 0.000056324 40 1 0.000159613 0.000008333 0.000046695 41 1 -0.000029490 0.000206243 -0.000016876 42 1 -0.000083421 -0.000101538 -0.000005260 ------------------------------------------------------------------- Cartesian Forces: Max 0.021114863 RMS 0.002687317 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000416( 1) 3 N 2 0.000213( 2) 1 0.002224( 42) 4 C 3 -0.000254( 3) 2 0.001353( 43) 1 -0.001449( 82) 0 5 C 4 -0.000514( 4) 3 0.000409( 44) 2 -0.000489( 83) 0 6 C 1 0.000272( 5) 2 0.002844( 45) 3 -0.001445( 84) 0 7 C 6 -0.000177( 6) 1 -0.003218( 46) 2 -0.000853( 85) 0 8 Si 7 0.000158( 7) 6 -0.001004( 47) 1 -0.000624( 86) 0 9 C 8 -0.000077( 8) 7 -0.000427( 48) 6 -0.000445( 87) 0 10 C 8 0.000014( 9) 7 0.000872( 49) 6 -0.000222( 88) 0 11 C 8 0.000058( 10) 7 0.000487( 50) 6 0.000213( 89) 0 12 Si 7 0.000561( 11) 6 -0.000843( 51) 1 0.023997( 90) 0 13 C 12 -0.000115( 12) 7 0.000824( 52) 6 -0.000175( 91) 0 14 C 12 -0.000234( 13) 7 0.000435( 53) 6 -0.001307( 92) 0 15 C 12 0.000013( 14) 7 0.001077( 54) 6 0.000275( 93) 0 16 C 3 0.000006( 15) 2 0.000341( 55) 1 0.000556( 94) 0 17 H 1 0.000213( 16) 2 0.000318( 56) 3 0.000361( 95) 0 18 H 2 -0.000026( 17) 1 -0.000032( 57) 6 -0.000103( 96) 0 19 H 4 0.000012( 18) 3 0.000003( 58) 2 -0.000022( 97) 0 20 H 5 -0.000337( 19) 4 -0.000342( 59) 3 0.000190( 98) 0 21 H 7 0.000107( 20) 6 0.000104( 60) 1 0.000332( 99) 0 22 H 9 -0.000025( 21) 8 -0.000017( 61) 7 0.000099( 100) 0 23 H 9 0.000137( 22) 8 -0.000382( 62) 7 -0.000293( 101) 0 24 H 9 -0.000029( 23) 8 0.000137( 63) 7 -0.000198( 102) 0 25 H 10 -0.000022( 24) 8 0.000002( 64) 7 -0.000128( 103) 0 26 H 10 -0.000007( 25) 8 0.000049( 65) 7 -0.000121( 104) 0 27 H 10 -0.000147( 26) 8 0.000018( 66) 7 -0.000248( 105) 0 28 H 11 -0.000025( 27) 8 0.000033( 67) 7 -0.000033( 106) 0 29 H 11 0.000093( 28) 8 -0.000126( 68) 7 0.000078( 107) 0 30 H 11 -0.000100( 29) 8 0.000166( 69) 7 -0.000098( 108) 0 31 H 13 0.000020( 30) 12 -0.000109( 70) 7 0.000048( 109) 0 32 H 13 -0.000079( 31) 12 -0.000009( 71) 7 0.000177( 110) 0 33 H 13 -0.000043( 32) 12 0.000039( 72) 7 -0.000056( 111) 0 34 H 14 0.000016( 33) 12 -0.000046( 73) 7 -0.000155( 112) 0 35 H 14 -0.000006( 34) 12 -0.000187( 74) 7 -0.000219( 113) 0 36 H 14 0.000081( 35) 12 -0.000027( 75) 7 -0.000727( 114) 0 37 H 15 0.000056( 36) 12 0.000227( 76) 7 0.000011( 115) 0 38 H 15 -0.000179( 37) 12 -0.000040( 77) 7 0.000022( 116) 0 39 H 15 -0.000013( 38) 12 -0.000110( 78) 7 -0.000171( 117) 0 40 H 16 0.000094( 39) 3 0.000032( 79) 2 0.000263( 118) 0 41 H 16 0.000007( 40) 3 -0.000034( 80) 2 -0.000401( 119) 0 42 H 16 -0.000122( 41) 3 0.000073( 81) 2 0.000064( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.023997113 RMS 0.002268683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 49 out of a maximum of 130 on scan point 19 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 39 41 40 42 44 43 45 46 47 48 49 Trust test= 9.26D-01 RLast= 9.72D-02 DXMaxT set to 1.00D-01 Eigenvalues --- -0.00064 0.00080 0.00349 0.00514 0.00675 Eigenvalues --- 0.01016 0.01643 0.02900 0.03655 0.04195 Eigenvalues --- 0.05507 0.07252 0.07773 0.07849 0.07930 Eigenvalues --- 0.08199 0.08281 0.08321 0.08413 0.08561 Eigenvalues --- 0.09035 0.09222 0.09433 0.09647 0.10066 Eigenvalues --- 0.10567 0.11713 0.13115 0.13942 0.15893 Eigenvalues --- 0.17165 0.17794 0.18314 0.18469 0.18757 Eigenvalues --- 0.18935 0.19589 0.19828 0.20026 0.20173 Eigenvalues --- 0.20672 0.21775 0.22035 0.22667 0.23268 Eigenvalues --- 0.23385 0.24506 0.26841 0.28435 0.29504 Eigenvalues --- 0.30032 0.30204 0.30371 0.30726 0.31225 Eigenvalues --- 0.31712 0.31757 0.31954 0.32401 0.32612 Eigenvalues --- 0.33133 0.33324 0.33381 0.33722 0.33926 Eigenvalues --- 0.34145 0.34255 0.34723 0.35118 0.35161 Eigenvalues --- 0.35597 0.36405 0.36616 0.37401 0.37619 Eigenvalues --- 0.38122 0.38379 0.38413 0.38425 0.38461 Eigenvalues --- 0.38491 0.38516 0.38543 0.38607 0.38641 Eigenvalues --- 0.38701 0.38848 0.39139 0.39289 0.39299 Eigenvalues --- 0.39520 0.40017 0.40201 0.40625 0.40822 Eigenvalues --- 0.41170 0.41246 0.41297 0.41324 0.41611 Eigenvalues --- 0.43180 0.44070 0.46168 0.47274 0.49123 Eigenvalues --- 0.51342 0.51787 0.53961 0.56282 0.57941 Eigenvalues --- 0.61622 0.68803 0.73868 0.78784 0.83820 Eigenvalues --- 1.15369 2.15389 3.50373 24.157631000.00000 RFO step: Lambda=-9.83570507D-04. Skip linear search -- no minimum in search direction. Maximum step size ( 0.100) exceeded in Quadratic search. -- Step size scaled by 0.061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.58505 0.00042 0.00000 -0.00005 -0.00005 2.58500 r2 2.53018 0.00021 0.00000 0.00003 0.00003 2.53021 r3 2.54521 -0.00025 0.00000 -0.00005 -0.00005 2.54516 r4 2.57196 -0.00051 0.00000 0.00002 0.00002 2.57197 r5 2.64559 0.00027 0.00000 -0.00010 -0.00010 2.64549 r6 2.89641 -0.00018 0.00000 -0.00009 -0.00009 2.89632 r7 3.71955 0.00016 0.00000 0.00044 0.00044 3.71999 r8 3.58148 -0.00008 0.00000 -0.00073 -0.00073 3.58074 r9 3.55036 0.00001 0.00000 0.00007 0.00007 3.55044 r10 3.56511 0.00006 0.00000 0.00011 0.00011 3.56522 r11 3.66402 0.00056 0.00000 0.00019 0.00019 3.66421 r12 3.56024 -0.00011 0.00000 0.00009 0.00009 3.56032 r13 3.59146 -0.00023 0.00000 -0.00114 -0.00114 3.59032 r14 3.56019 0.00001 0.00000 -0.00010 -0.00010 3.56009 r15 2.82635 0.00001 0.00000 -0.00002 -0.00002 2.82633 r16 2.00962 0.00021 0.00000 -0.00014 -0.00014 2.00948 r17 2.01974 -0.00003 0.00000 0.00001 0.00001 2.01976 r18 2.02093 0.00001 0.00000 -0.00002 -0.00002 2.02091 r19 2.01401 -0.00034 0.00000 -0.00009 -0.00009 2.01392 r20 2.06809 0.00011 0.00000 -0.00011 -0.00011 2.06798 r21 2.05597 -0.00003 0.00000 0.00010 0.00010 2.05607 r22 2.05440 0.00014 0.00000 -0.00022 -0.00022 2.05418 r23 2.05652 -0.00003 0.00000 0.00006 0.00006 2.05658 r24 2.05873 -0.00002 0.00000 -0.00001 -0.00001 2.05872 r25 2.05017 -0.00001 0.00000 0.00004 0.00004 2.05021 r26 2.04961 -0.00015 0.00000 -0.00012 -0.00012 2.04949 r27 2.05692 -0.00002 0.00000 -0.00005 -0.00005 2.05688 r28 2.05493 0.00009 0.00000 0.00005 0.00005 2.05498 r29 2.05169 -0.00010 0.00000 0.00001 0.00001 2.05170 r30 2.05729 0.00002 0.00000 -0.00001 -0.00001 2.05728 r31 2.04392 -0.00008 0.00000 0.00005 0.00005 2.04397 r32 2.05671 -0.00004 0.00000 -0.00005 -0.00005 2.05667 r33 2.05828 0.00002 0.00000 0.00003 0.00003 2.05831 r34 2.05699 -0.00001 0.00000 0.00027 0.00027 2.05726 r35 2.04836 0.00008 0.00000 -0.00030 -0.00030 2.04806 r36 2.05440 0.00006 0.00000 0.00004 0.00004 2.05444 r37 2.05582 -0.00018 0.00000 -0.00002 -0.00002 2.05580 r38 2.05643 -0.00001 0.00000 0.00001 0.00001 2.05644 r39 2.03895 0.00009 0.00000 0.00004 0.00004 2.03898 r40 2.03643 0.00001 0.00000 0.00001 0.00001 2.03644 r41 2.03993 -0.00012 0.00000 -0.00005 -0.00005 2.03989 a1 2.12261 0.00222 0.00000 -0.00003 -0.00003 2.12258 a2 2.08184 0.00135 0.00000 -0.00003 -0.00003 2.08181 a3 2.11700 0.00041 0.00000 -0.00006 -0.00006 2.11694 a4 2.11583 0.00284 0.00000 0.00010 0.00010 2.11592 a5 2.16851 -0.00322 0.00000 0.00023 0.00023 2.16874 a6 1.90531 -0.00100 0.00000 -0.00037 -0.00037 1.90494 a7 1.91085 -0.00043 0.00000 0.00103 0.00103 1.91189 a8 2.00127 0.00087 0.00000 0.00050 0.00050 2.00177 a9 1.90113 0.00049 0.00000 -0.00096 -0.00096 1.90017 a10 2.01854 -0.00084 0.00000 0.00112 0.00112 2.01966 a11 1.95688 0.00082 0.00000 -0.00051 -0.00051 1.95637 a12 1.91981 0.00044 0.00000 0.00187 0.00187 1.92168 a13 1.90938 0.00108 0.00000 0.00051 0.00051 1.90989 a14 2.11390 0.00034 0.00000 -0.00025 -0.00025 2.11366 a15 2.04878 0.00032 0.00000 0.00020 0.00020 2.04897 a16 2.11872 -0.00003 0.00000 0.00006 0.00006 2.11879 a17 2.03692 0.00000 0.00000 0.00005 0.00005 2.03698 a18 2.05853 -0.00034 0.00000 0.00014 0.00014 2.05867 a19 1.84306 0.00010 0.00000 0.00008 0.00008 1.84314 a20 1.90076 -0.00002 0.00000 -0.00074 -0.00074 1.90002 a21 1.99340 -0.00038 0.00000 0.00234 0.00234 1.99574 a22 1.96006 0.00014 0.00000 -0.00147 -0.00147 1.95859 a23 1.86342 0.00000 0.00000 -0.00019 -0.00019 1.86323 a24 1.98209 0.00005 0.00000 -0.00031 -0.00031 1.98178 a25 1.98413 0.00002 0.00000 0.00058 0.00058 1.98470 a26 1.90109 0.00003 0.00000 0.00024 0.00024 1.90132 a27 1.95109 -0.00013 0.00000 0.00014 0.00014 1.95123 a28 1.98944 0.00017 0.00000 -0.00032 -0.00032 1.98912 a29 1.87825 -0.00011 0.00000 0.00012 0.00012 1.87837 a30 2.00010 -0.00001 0.00000 -0.00039 -0.00039 1.99972 a31 1.95928 0.00004 0.00000 0.00033 0.00033 1.95961 a32 1.91968 -0.00005 0.00000 -0.00369 -0.00369 1.91600 a33 1.89424 -0.00019 0.00000 -0.00005 -0.00005 1.89419 a34 2.04269 -0.00003 0.00000 0.00400 0.00400 2.04669 a35 1.98513 0.00023 0.00000 0.00009 0.00009 1.98522 a36 1.94684 -0.00004 0.00000 0.00041 0.00041 1.94724 a37 1.91466 -0.00011 0.00000 -0.00047 -0.00047 1.91419 a38 1.90145 0.00003 0.00000 0.00007 0.00007 1.90152 a39 1.89907 -0.00003 0.00000 0.00001 0.00001 1.89908 a40 1.90277 0.00007 0.00000 -0.00007 -0.00007 1.90270 d1 0.00904 -0.00145 0.00000 -0.00007 -0.00007 0.00897 d2 -0.01611 -0.00049 0.00000 -0.00021 -0.00021 -0.01632 d3 0.02868 -0.00144 0.00000 0.00059 0.00059 0.02927 d4 3.24173 -0.00085 0.00000 0.00140 0.00140 3.24313 d6 4.84068 -0.00044 0.00000 -0.00419 -0.00419 4.83649 d7 2.75524 -0.00022 0.00000 -0.00337 -0.00337 2.75188 d8 0.66680 0.00021 0.00000 -0.00353 -0.00353 0.66326 d10 3.08537 -0.00017 0.00000 -0.00056 -0.00056 3.08480 d11 1.09479 -0.00131 0.00000 0.00173 0.00173 1.09652 d12 5.23243 0.00028 0.00000 0.00021 0.00021 5.23265 d13 3.12511 0.00056 0.00000 0.00157 0.00157 3.12668 d14 3.14093 0.00036 0.00000 -0.00004 -0.00004 3.14089 d15 3.15923 -0.00010 0.00000 0.00044 0.00044 3.15968 d16 3.11464 -0.00002 0.00000 -0.00046 -0.00046 3.11419 d17 3.10966 0.00019 0.00000 -0.00054 -0.00054 3.10912 d18 8.08401 0.00033 0.00000 -0.00011 -0.00011 8.08391 d19 3.61582 0.00010 0.00000 -0.02581 -0.02581 3.59002 d20 1.54698 -0.00029 0.00000 -0.02678 -0.02678 1.52020 d21 5.67849 -0.00020 0.00000 -0.02721 -0.02721 5.65128 d22 3.10303 -0.00013 0.00000 0.00346 0.00346 3.10649 d23 1.04546 -0.00012 0.00000 0.00388 0.00388 1.04934 d24 5.15589 -0.00025 0.00000 0.00367 0.00367 5.15956 d25 3.05202 -0.00003 0.00000 -0.00510 -0.00510 3.04692 d26 0.99116 0.00008 0.00000 -0.00535 -0.00535 0.98581 d27 5.13858 -0.00010 0.00000 -0.00519 -0.00519 5.13339 d28 3.58640 0.00005 0.00000 0.00617 0.00617 3.59257 d29 1.50735 0.00018 0.00000 0.00626 0.00626 1.51361 d30 5.63240 -0.00006 0.00000 0.00628 0.00628 5.63868 d31 3.54489 -0.00015 0.00000 -0.04828 -0.04828 3.49661 d32 1.51476 -0.00022 0.00000 -0.04597 -0.04597 1.46879 d33 5.69465 -0.00073 0.00000 -0.04951 -0.04951 5.64514 d34 1.03558 0.00001 0.00000 0.00823 0.00823 1.04381 d35 -1.08623 0.00002 0.00000 0.00775 0.00775 -1.07848 d36 3.13203 -0.00017 0.00000 0.00765 0.00765 3.13968 d37 -4.10654 0.00026 0.00000 -0.01319 -0.01319 -4.11973 d38 0.09408 -0.00040 0.00000 -0.01367 -0.01367 0.08042 d39 -1.99721 0.00006 0.00000 -0.01332 -0.01332 -2.01053 d5 10.05772 -0.00062 0.00000 0.00130 0.00130 10.05902 d9 6.02139 0.02400 0.00000 0.00000 0.00000 6.02139 Item Value Threshold Converged? Maximum Force 0.003218 0.002500 NO RMS Force 0.000592 0.001667 YES Maximum Displacement 0.049510 0.010000 NO RMS Displacement 0.009167 0.006667 NO Predicted change in Energy=-6.335875D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.367921( 1) 3 3 N 2 1.338930( 2) 1 121.615( 42) 4 4 C 3 1.346839( 3) 2 119.279( 43) 1 0.514( 82) 0 5 5 C 4 1.361029( 4) 3 121.292( 44) 2 -0.935( 83) 0 6 6 C 1 1.399933( 5) 2 121.233( 45) 3 1.677( 84) 0 7 7 C 6 1.532664( 6) 1 124.259( 46) 2 185.818( 85) 0 8 8 Si 7 1.968534( 7) 6 109.145( 47) 1 576.340( 86) 0 9 9 C 8 1.894847( 8) 7 109.543( 48) 6 277.110( 87) 0 10 10 C 8 1.878810( 9) 7 114.693( 49) 6 157.671( 88) 0 11 11 C 8 1.886635( 10) 7 108.872( 50) 6 38.002( 89) 0 12 12 Si 7 1.939017( 11) 6 115.718( 51) 1 345.000( 90) 0 13 13 C 12 1.884043( 12) 7 112.091( 52) 6 176.746( 91) 0 14 14 C 12 1.899917( 13) 7 110.104( 53) 6 62.826( 92) 0 15 15 C 12 1.883919( 14) 7 109.429( 54) 6 299.809( 93) 0 16 16 C 3 1.495630( 15) 2 121.104( 55) 1 179.145( 94) 0 17 17 H 1 1.063371( 16) 2 117.397( 56) 3 179.959( 95) 0 18 18 H 2 1.068808( 17) 1 121.397( 57) 6 181.036( 96) 0 19 19 H 4 1.069422( 18) 3 116.710( 58) 2 178.430( 97) 0 20 20 H 5 1.065722( 19) 4 117.953( 59) 3 178.139( 98) 0 21 21 H 7 1.094327( 20) 6 105.604( 60) 1 463.174( 99) 0 22 22 H 9 1.088026( 21) 8 108.863( 61) 7 205.693(100) 0 23 23 H 9 1.087024( 22) 8 114.348( 62) 7 87.101(101) 0 24 24 H 9 1.088294( 23) 8 112.219( 63) 7 323.795(102) 0 25 25 H 10 1.089429( 24) 8 106.755( 64) 7 177.989(103) 0 26 26 H 10 1.084924( 25) 8 113.548( 65) 7 60.123(104) 0 27 27 H 10 1.084542( 26) 8 113.715( 66) 7 295.621(105) 0 28 28 H 11 1.088452( 27) 8 108.938( 67) 7 174.576(106) 0 29 29 H 11 1.087448( 28) 8 111.797( 68) 7 56.483(107) 0 30 30 H 11 1.085713( 29) 8 113.968( 69) 7 294.122(108) 0 31 31 H 13 1.088667( 30) 12 107.623( 70) 7 205.839(109) 0 32 32 H 13 1.081623( 31) 12 114.575( 71) 7 86.724(110) 0 33 33 H 13 1.088341( 32) 12 112.278( 72) 7 323.072(111) 0 34 34 H 14 1.089212( 33) 12 109.779( 73) 7 200.341(112) 0 35 35 H 14 1.088656( 34) 12 108.529( 74) 7 84.155(113) 0 36 36 H 14 1.083785( 35) 12 117.267( 75) 7 323.443(114) 0 37 37 H 15 1.087161( 36) 12 113.745( 76) 7 59.806(115) 0 38 38 H 15 1.087881( 37) 12 111.569( 77) 7 -61.792(116) 0 39 39 H 15 1.088221( 38) 12 109.675( 78) 7 179.890(117) 0 40 40 H 16 1.078983( 39) 3 108.949( 79) 2 -236.043(118) 0 41 41 H 16 1.077638( 40) 3 108.809( 80) 2 4.608(119) 0 42 42 H 16 1.079462( 41) 3 109.017( 81) 2 -115.195(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.367921 3 7 0 1.140224 0.000000 2.069792 4 6 0 2.316956 0.010542 1.414685 5 6 0 2.368992 0.002199 0.054677 6 6 0 1.196516 -0.035036 -0.725902 7 6 0 1.284528 0.090845 -2.250851 8 14 0 2.722122 -1.079426 -2.913355 9 6 0 4.388934 -0.194428 -2.743170 10 6 0 2.565927 -1.568420 -4.720677 11 6 0 2.718539 -2.677757 -1.910999 12 14 0 -0.383063 -0.143478 -3.212110 13 6 0 -0.177090 0.128468 -5.065010 14 6 0 -1.617710 1.213554 -2.718355 15 6 0 -1.068721 -1.863979 -2.867296 16 6 0 1.126959 0.019103 3.565242 17 1 0 -0.944099 -0.000668 -0.489321 18 1 0 -0.912250 0.010210 1.924740 19 1 0 3.201332 0.036290 2.015419 20 1 0 3.327831 0.041821 -0.408810 21 1 0 1.624242 1.113265 -2.442698 22 1 0 5.078484 -0.597940 -3.481749 23 1 0 4.868910 -0.324769 -1.776602 24 1 0 4.309262 0.873754 -2.935591 25 1 0 3.437156 -2.178116 -4.957502 26 1 0 2.572397 -0.722982 -5.400569 27 1 0 1.690904 -2.172219 -4.935134 28 1 0 3.447734 -3.363977 -2.337736 29 1 0 1.752476 -3.175626 -1.948317 30 1 0 2.979592 -2.543431 -0.865734 31 1 0 -1.142177 0.438786 -5.461882 32 1 0 0.128561 -0.749839 -5.617335 33 1 0 0.526640 0.927900 -5.288968 34 1 0 -2.631198 0.894860 -2.958477 35 1 0 -1.418413 2.098335 -3.320529 36 1 0 -1.612913 1.536670 -1.683868 37 1 0 -1.268983 -2.052720 -1.815540 38 1 0 -0.390642 -2.641363 -3.212791 39 1 0 -2.005976 -1.999110 -3.403504 40 1 0 1.687214 -0.827194 3.931439 41 1 0 0.106516 -0.050558 3.904576 42 1 0 1.565479 0.943603 3.909098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367921 0.000000 3 N 2.363081 1.338930 0.000000 4 C 2.714725 2.317452 1.346839 0.000000 5 C 2.369624 2.708641 2.360205 1.361029 0.000000 6 C 1.399933 2.411840 2.796481 2.416522 1.409038 7 C 2.593182 3.841064 4.324006 3.809004 2.549387 8 Si 4.130708 5.186949 5.338475 4.481531 3.178651 9 C 5.179336 6.016778 5.810037 4.650039 3.456411 10 C 5.597206 6.790799 7.113582 6.340172 5.030868 11 C 4.267640 5.031119 5.050561 4.295160 3.341890 12 Si 3.238051 4.598262 5.499044 5.359204 4.273982 13 C 5.069733 6.436651 7.256530 6.944107 5.719237 14 C 3.388090 4.559315 5.657319 5.831883 5.005085 15 C 3.583012 4.749069 5.720900 5.771656 4.882460 16 C 3.739164 2.469538 1.495630 2.457857 3.723842 17 H 1.063371 2.083428 3.300525 3.776221 3.357456 18 H 2.130007 1.068808 2.057618 3.269240 3.776738 19 H 3.783088 3.266358 2.062144 1.069422 2.130367 20 H 3.353108 3.772662 3.306183 2.085181 1.065722 21 H 3.137562 4.289329 4.672922 4.071272 2.833020 22 H 6.186365 7.047541 6.832792 5.654322 4.495312 23 H 5.193080 5.805152 5.366873 4.099904 3.116101 24 H 5.286859 6.152512 5.988332 4.862029 3.669600 25 H 6.413662 7.521251 7.707331 6.830069 5.569263 26 H 6.025453 7.276840 7.640689 6.859373 5.506993 27 H 5.650950 6.877950 7.354643 6.743633 5.485080 28 H 5.354271 6.077426 6.005601 5.171721 4.268309 29 H 4.117246 4.914592 5.157971 4.666915 3.806658 30 H 4.012045 4.509570 4.297631 3.487431 2.774927 31 H 5.597254 6.938538 7.882132 7.709486 6.553726 32 H 5.668618 7.026563 7.789585 7.403820 6.144656 33 H 5.395510 6.741848 7.442367 6.998981 5.727627 34 H 4.059134 5.142150 6.348850 6.662642 5.905746 35 H 4.176221 5.328834 6.324966 6.382329 5.489102 36 H 2.792535 3.778394 4.902150 5.232014 4.607896 37 H 3.019961 3.994797 5.011361 5.248844 4.577692 38 H 4.177491 5.302106 6.101314 5.981407 5.027956 39 H 4.427665 5.548593 6.622083 6.778008 5.924913 40 H 4.357425 3.178453 2.109307 2.726248 4.022685 41 H 3.906356 2.539393 2.106547 3.330065 4.465793 42 H 4.315340 3.130286 2.110515 2.767203 4.048263 6 7 8 9 10 6 C 0.000000 7 C 1.532664 0.000000 8 Si 2.864118 1.968534 0.000000 9 C 3.779723 3.156120 1.894847 0.000000 10 C 4.492748 3.239628 1.878810 3.020222 0.000000 11 C 3.271847 3.136406 1.886635 3.106389 3.024601 12 Si 2.947552 1.939017 3.256905 4.795253 3.605936 13 C 4.554271 3.171314 3.807106 5.132619 3.243784 14 C 3.667249 3.146748 4.912222 6.169506 5.408465 15 C 3.614125 3.120758 3.871452 5.708661 4.090605 16 C 4.292049 5.818669 6.761917 7.105078 8.558464 17 H 2.153923 2.842206 4.525576 5.792980 5.716861 18 H 3.387454 4.718887 6.148425 7.066386 7.664944 19 H 3.396942 4.677410 5.076147 4.909969 6.953691 20 H 2.156144 2.751473 2.810129 2.575071 4.665359 21 H 2.109249 1.094327 2.496948 3.073087 3.642443 22 H 4.793875 4.047671 2.471304 1.088026 2.964746 23 H 3.830718 3.639429 2.543701 1.087024 3.939287 24 H 3.924005 3.198567 2.516827 1.088294 3.491413 25 H 5.245922 4.136177 2.428360 3.121565 1.089429 26 H 4.921263 3.498807 2.517083 3.262046 1.084924 27 H 4.746535 3.534399 2.518967 3.999466 1.084542 28 H 4.329877 4.077107 2.465162 3.331108 3.111273 29 H 3.415655 3.313660 2.503112 4.058355 3.306176 30 H 3.080740 3.425084 2.530287 3.320968 3.997794 31 H 5.303159 4.039886 4.871628 6.195606 4.281155 32 H 5.057428 3.657352 3.761209 5.169147 2.723017 33 H 4.711427 3.241174 3.806972 4.760043 3.273111 34 H 4.527747 4.059567 5.705951 7.107401 6.015248 35 H 4.256902 3.532721 5.235264 6.270198 5.592895 36 H 3.358697 3.287406 5.210386 6.335691 6.027147 37 H 3.367053 3.362259 4.252225 6.027086 4.835381 38 H 3.936575 3.346115 3.495513 5.390026 3.488012 39 H 4.613360 4.064965 4.841588 6.677409 4.777315 40 H 4.749644 6.263039 6.927183 7.228422 8.728154 41 H 4.757065 6.268730 7.374561 7.909003 9.096571 42 H 4.751536 6.225038 7.209461 7.315714 9.043460 11 12 13 14 15 11 C 0.000000 12 Si 4.211341 0.000000 13 C 5.119311 1.884043 0.000000 14 C 5.881937 1.899917 2.959660 0.000000 15 C 3.989997 1.883919 3.097547 3.129662 0.000000 16 C 6.308359 6.945437 8.728903 6.960137 7.052982 17 H 4.754250 2.783655 4.641326 2.626152 3.023611 18 H 5.926271 5.166323 7.029300 4.848097 5.147881 19 H 4.797489 6.340920 7.845681 6.856947 6.759089 20 H 3.166056 4.654413 5.828566 5.582592 5.385713 21 H 3.981461 2.490115 3.330337 3.255195 4.036870 22 H 3.515997 5.487052 5.536736 6.978775 6.306231 23 H 3.190410 5.447640 6.039965 6.732725 6.230109 24 H 4.024104 4.809277 5.021676 5.940678 6.035110 25 H 3.169737 4.666928 4.288900 6.486053 4.977005 26 H 4.002449 3.722892 2.897800 5.338675 4.580076 27 H 3.233727 3.374305 2.966383 5.227284 3.462152 28 H 1.088452 5.080467 5.724905 6.837937 4.788402 29 H 1.087448 3.918115 4.934981 5.587130 3.244086 30 H 1.085713 4.751074 5.893861 6.219512 4.566919 31 H 6.101371 2.444740 1.088667 2.890214 3.469870 32 H 4.915463 2.532694 1.081623 3.912603 3.199611 33 H 5.405169 2.507737 1.088341 3.359745 4.025452 34 H 6.517706 2.489294 3.323775 1.089212 3.171883 35 H 6.473963 2.471726 2.909377 1.088656 4.003454 36 H 6.047682 2.582819 3.934049 1.083785 3.641574 37 H 4.037340 2.525959 4.063111 3.406645 1.087161 38 H 3.370903 2.497897 3.338904 4.075604 1.087881 39 H 5.000917 2.472620 3.260677 3.307777 1.088221 40 H 6.214684 7.468856 9.237154 7.701099 7.408974 41 H 6.895343 7.134111 8.975854 6.959464 7.108300 42 H 6.951066 7.462585 9.177996 7.357221 7.793654 16 17 18 19 20 16 C 0.000000 17 H 4.552928 0.000000 18 H 2.617192 2.414296 0.000000 19 H 2.589454 4.843519 4.114664 0.000000 20 H 4.542845 4.272899 4.839911 2.427533 0.000000 21 H 6.126975 3.413634 5.169626 4.849938 2.861278 22 H 8.102801 6.751508 8.092520 5.843356 3.594028 23 H 6.531136 5.962651 6.872697 4.158197 2.092885 24 H 7.288231 5.860602 7.185591 5.142116 2.835480 25 H 9.099558 6.625807 8.430383 7.319893 5.062675 26 H 9.111847 6.083407 8.144967 7.481239 5.106199 27 H 8.796380 5.605722 7.654886 7.447757 5.298029 28 H 7.188628 5.832382 6.968737 5.529239 3.915941 29 H 6.402882 4.413677 5.678987 5.303470 3.899204 30 H 5.443563 4.690701 5.427178 3.873650 2.648315 31 H 9.317407 4.995869 7.402616 8.656679 6.758113 32 H 9.268645 5.292294 7.651396 8.265521 6.163666 33 H 8.920948 5.105087 7.412836 7.829623 5.696292 34 H 7.579552 3.121699 5.251971 7.713312 6.537469 35 H 7.629939 3.556195 5.668273 7.352987 5.935840 36 H 6.112533 2.058558 3.980334 6.254024 5.317076 37 H 6.243861 2.464818 4.286331 6.246913 5.243729 38 H 7.437938 3.833651 5.804924 6.885222 5.374833 39 H 7.902650 3.689691 5.798602 7.786118 6.448495 40 H 1.078983 5.210573 3.388996 2.590229 4.720654 41 H 1.077638 4.518032 2.227403 3.626891 5.384301 42 H 1.079462 5.151283 3.308783 2.661813 4.750097 21 22 23 24 25 21 H 0.000000 22 H 3.992448 0.000000 23 H 3.611025 1.739561 0.000000 24 H 2.740373 1.748106 1.758670 0.000000 25 H 4.521514 2.714547 3.950056 3.763324 0.000000 26 H 3.608296 3.158794 4.308792 3.412094 1.749723 27 H 4.124449 4.008289 4.846558 4.486861 1.746405 28 H 4.835476 3.408676 3.401676 4.365549 2.875683 29 H 4.319195 4.478640 4.227178 4.889718 3.590037 30 H 4.206568 3.877347 3.053140 4.210639 4.133447 31 H 4.150116 6.610019 7.092071 6.024079 5.298383 32 H 3.973227 5.393101 6.115785 5.225520 3.663626 33 H 3.056197 5.129669 5.723740 4.455282 4.269462 34 H 4.292143 7.870290 7.689990 6.940530 7.089725 35 H 3.316429 7.036019 6.912712 5.869757 6.674149 36 H 3.351756 7.250085 6.744449 6.089206 7.072448 37 H 4.334459 6.721829 6.376603 6.398092 5.659982 38 H 4.330130 5.844592 5.923862 5.875541 4.232098 39 H 4.877346 7.222117 7.260461 6.953742 5.663447 40 H 6.663255 8.155282 6.554186 7.544830 9.159725 41 H 6.629167 8.920644 7.418313 8.081170 9.703406 42 H 6.354333 8.327195 6.696910 7.374483 9.584618 26 27 28 29 30 26 H 0.000000 27 H 1.758962 0.000000 28 H 4.137876 3.354581 0.000000 29 H 4.313442 3.151459 1.749577 0.000000 30 H 4.903526 4.284685 1.749069 1.754272 0.000000 31 H 3.892496 3.888593 6.729678 5.812756 6.856177 32 H 2.453577 2.220243 5.348494 4.688628 5.824350 33 H 2.631157 3.330382 5.971830 5.431533 6.134501 34 H 5.971485 5.656386 7.448249 6.066785 6.905243 35 H 5.311588 5.523806 7.381200 6.304933 6.849413 36 H 6.036284 5.936480 7.074887 5.796681 6.197392 37 H 5.420041 4.301985 4.923362 3.226107 4.381018 38 H 4.152849 2.742151 4.002626 2.545051 4.108131 39 H 5.155412 4.005343 5.722034 4.198538 5.620716 40 H 9.374475 8.968011 6.988365 6.331740 5.256289 41 H 9.649790 9.227794 7.817220 6.836051 6.101216 42 H 9.511114 9.377873 7.817996 7.163262 6.079320 31 32 33 34 35 31 H 0.000000 32 H 1.746931 0.000000 33 H 1.747593 1.755306 0.000000 34 H 2.948257 4.170231 3.924821 0.000000 35 H 2.723197 3.972473 3.004647 1.746505 0.000000 36 H 3.962365 4.871654 4.236158 1.753127 1.741252 37 H 4.418087 4.254912 4.916611 3.442407 4.417984 38 H 3.887227 3.103106 4.229841 4.194001 4.851048 39 H 3.305511 3.319333 4.305404 2.993997 4.140190 40 H 9.891543 9.675456 9.457440 8.311744 8.413958 41 H 9.461988 9.547579 9.255005 7.449187 7.690598 42 H 9.767369 9.781891 9.256557 8.048482 7.905981 36 37 38 39 40 36 H 0.000000 37 H 3.608233 0.000000 38 H 4.613839 1.752226 0.000000 39 H 3.951378 1.751475 1.748761 0.000000 40 H 6.928951 6.577901 7.658245 8.295446 0.000000 41 H 6.058583 6.214529 7.590543 7.852866 1.761389 42 H 6.460276 7.055750 8.209732 8.653843 1.775116 41 42 41 H 0.000000 42 H 1.765489 0.000000 Interatomic angles: C1-C2-N3=121.6146 C2-N3-C4=119.279 N3-C4-C5=121.2916 C2-C1-C6=121.2335 C1-C6-C7=124.2594 C6-C7-Si8=109.1451 C7-Si8-C9=109.543 C7-Si8-C10=114.693 C9-Si8-C10=106.3251 C7-Si8-C11=108.8717 C9-Si8-C11=110.465 C10-Si8-C11=106.8834 C6-C7-Si12=115.7178 Si8-C7-Si12=112.9157 C7-Si12-C13=112.0915 C7-Si12-C14=110.104 C13-Si12-C14=102.9167 C7-Si12-C15=109.4287 C13-Si12-C15=110.5861 C14-Si12-C15=111.6061 C2-N3-C16=121.1036 C4-N3-C16=119.6034 C2-C1-H17=117.3975 C6-C1-H17=121.3462 C1-C2-H18=121.3974 N3-C2-H18=116.985 N3-C4-H19=116.7102 C5-C4-H19=121.9951 C4-C5-H20=117.9531 C6-C7-H21=105.6042 Si8-C7-H21=105.6476 Si12-C7-H21=107.036 Si8-C9-H22=108.8632 Si8-C9-H23=114.3476 H22-C9-H23=106.2181 Si8-C9-H24=112.2189 H22-C9-H24=106.881 H23-C9-H24=107.8925 Si8-C10-H25=106.7554 Si8-C10-H26=113.5479 H25-C10-H26=107.1643 Si8-C10-H27=113.7151 H25-C10-H27=106.8974 H26-C10-H27=108.3447 Si8-C11-H28=108.9379 Si8-C11-H29=111.7973 H28-C11-H29=107.0412 Si8-C11-H30=113.9681 H28-C11-H30=107.1198 H29-C11-H30=107.6551 Si12-C13-H31=107.6229 Si12-C13-H32=114.5753 H31-C13-H32=107.2065 Si12-C13-H33=112.2775 H31-C13-H33=106.787 H32-C13-H33=107.9788 Si12-C14-H34=109.7786 Si12-C14-H35=108.5289 H34-C14-H35=106.6303 Si12-C14-H36=117.2666 H34-C14-H36=107.5644 H35-C14-H36=106.5506 Si12-C15-H37=113.7447 Si12-C15-H38=111.5688 H37-C15-H38=107.3376 Si12-C15-H39=109.6748 H37-C15-H39=107.2464 H38-C15-H39=106.9546 N3-C16-H40=108.949 N3-C16-H41=108.8094 H40-C16-H41=109.5186 N3-C16-H42=109.0166 H40-C16-H42=110.6526 H41-C16-H42=109.8608 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.584589 -1.234959 0.077676 2 6 0 -2.942849 -1.234485 0.239968 3 7 0 -3.675626 -0.135697 0.019889 4 6 0 -3.063363 0.994972 -0.380983 5 6 0 -1.713642 1.046870 -0.548199 6 6 0 -0.897439 -0.073044 -0.293256 7 6 0 0.599570 -0.022500 -0.618016 8 14 0 1.346054 1.675830 0.040438 9 6 0 1.023405 3.044685 -1.229436 10 6 0 3.201464 1.655719 0.335357 11 6 0 0.533735 2.100914 1.689326 12 14 0 1.633296 -1.566694 -0.064245 13 6 0 3.435521 -1.441745 -0.599026 14 6 0 1.026621 -3.119586 -0.975374 15 6 0 1.509303 -1.766252 1.804966 16 6 0 -5.162281 -0.153077 0.182565 17 1 0 -1.068953 -2.144538 0.271434 18 1 0 -3.468210 -2.115933 0.538963 19 1 0 -3.690615 1.840331 -0.569626 20 1 0 -1.288120 1.959886 -0.896185 21 1 0 0.662416 0.030826 -1.709234 22 1 0 1.781240 3.816875 -1.114500 23 1 0 0.063477 3.542370 -1.117767 24 1 0 1.094776 2.681696 -2.252925 25 1 0 3.478961 2.658357 0.658729 26 1 0 3.779635 1.435227 -0.555800 27 1 0 3.511000 0.974362 1.120322 28 1 0 1.013024 2.987143 2.101159 29 1 0 0.658129 1.303528 2.418193 30 1 0 -0.527725 2.316801 1.615385 31 1 0 3.824445 -2.454826 -0.686215 32 1 0 4.074807 -0.912161 0.094344 33 1 0 3.544310 -0.977981 -1.577583 34 1 0 1.333382 -4.010734 -0.429356 35 1 0 1.517058 -3.164813 -1.946248 36 1 0 -0.037674 -3.201168 -1.163020 37 1 0 0.492865 -1.908266 2.163582 38 1 0 1.919961 -0.904819 2.327246 39 1 0 2.086662 -2.633232 2.119972 40 1 0 -5.446699 0.613547 0.886553 41 1 0 -5.459154 -1.117441 0.560948 42 1 0 -5.623261 0.021862 -0.777711 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5657382 0.3070583 0.2303615 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1424.2304446770 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65677822 A.U. after 10 cycles Convg = 0.3437D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000998529 -0.011603797 -0.001173604 2 6 -0.000035142 -0.000113341 -0.000074420 3 7 -0.000273676 0.000562936 0.000066028 4 6 -0.000043594 -0.000122616 -0.000089924 5 6 0.000260539 -0.000112451 0.000248681 6 6 0.001921994 0.021406076 0.001630634 7 6 0.000891261 -0.016448398 -0.001218495 8 14 -0.000154398 -0.000227914 0.000244077 9 6 -0.000041455 0.000119646 -0.000280608 10 6 0.000065114 -0.000114761 -0.000018461 11 6 0.000236521 0.000025996 0.000124339 12 14 -0.001551959 0.007050204 0.000429331 13 6 0.000024220 -0.000000757 0.000019192 14 6 0.000173902 -0.000036688 -0.000090428 15 6 -0.000109924 -0.000035992 -0.000173122 16 6 0.000156247 -0.000376571 -0.000011123 17 1 -0.000111909 0.000239398 -0.000242388 18 1 0.000021085 0.000061300 -0.000041985 19 1 0.000017233 0.000003179 0.000016968 20 1 -0.000226521 -0.000150203 0.000330090 21 1 0.000279273 0.000030487 -0.000046308 22 1 -0.000041058 0.000034452 -0.000024663 23 1 -0.000137438 0.000036966 0.000211680 24 1 0.000087142 -0.000039945 -0.000064513 25 1 0.000016909 0.000064667 -0.000017279 26 1 -0.000074085 -0.000034500 0.000002315 27 1 0.000156021 -0.000049939 0.000043462 28 1 -0.000027309 0.000000595 0.000006842 29 1 -0.000085951 -0.000013804 -0.000078154 30 1 0.000016926 -0.000111505 -0.000105381 31 1 -0.000019823 0.000026791 0.000052561 32 1 -0.000103678 0.000037918 0.000022657 33 1 -0.000032902 -0.000024352 -0.000021599 34 1 0.000004758 0.000006289 -0.000095996 35 1 0.000149692 0.000002886 0.000053278 36 1 -0.000296613 -0.000309243 0.000194702 37 1 -0.000028204 -0.000098235 0.000022705 38 1 -0.000103833 0.000136614 0.000058087 39 1 -0.000030100 0.000070363 0.000064842 40 1 0.000148635 -0.000003777 0.000047008 41 1 -0.000010483 0.000199844 -0.000022834 42 1 -0.000088889 -0.000087815 0.000001806 ------------------------------------------------------------------- Cartesian Forces: Max 0.021406076 RMS 0.002715103 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000470( 1) 3 N 2 0.000256( 2) 1 0.002507( 42) 4 C 3 -0.000242( 3) 2 0.001690( 43) 1 -0.001660( 82) 0 5 C 4 -0.000575( 4) 3 0.000532( 44) 2 -0.000559( 83) 0 6 C 1 0.000235( 5) 2 0.003078( 45) 3 -0.001813( 84) 0 7 C 6 -0.000174( 6) 1 -0.003416( 46) 2 -0.001070( 85) 0 8 Si 7 0.000182( 7) 6 -0.000748( 47) 1 -0.000780( 86) 0 9 C 8 -0.000060( 8) 7 -0.000417( 48) 6 -0.000591( 87) 0 10 C 8 0.000012( 9) 7 0.000814( 49) 6 -0.000364( 88) 0 11 C 8 0.000056( 10) 7 0.000655( 50) 6 0.000213( 89) 0 12 Si 7 0.000564( 11) 6 -0.000753( 51) 1 0.023982( 90) 0 13 C 12 -0.000080( 12) 7 0.000615( 52) 6 -0.000200( 91) 0 14 C 12 -0.000245( 13) 7 0.000453( 53) 6 -0.001374( 92) 0 15 C 12 0.000028( 14) 7 0.001023( 54) 6 0.000293( 93) 0 16 C 3 0.000010( 15) 2 0.000530( 55) 1 0.000492( 94) 0 17 H 1 0.000211( 16) 2 0.000329( 56) 3 0.000427( 95) 0 18 H 2 -0.000039( 17) 1 -0.000051( 57) 6 -0.000106( 96) 0 19 H 4 0.000024( 18) 3 -0.000009( 58) 2 -0.000005( 97) 0 20 H 5 -0.000353( 19) 4 -0.000392( 59) 3 0.000253( 98) 0 21 H 7 0.000123( 20) 6 0.000068( 60) 1 0.000507( 99) 0 22 H 9 -0.000022( 21) 8 -0.000033( 61) 7 0.000102( 100) 0 23 H 9 0.000123( 22) 8 -0.000305( 62) 7 -0.000312( 101) 0 24 H 9 -0.000034( 23) 8 0.000145( 63) 7 -0.000162( 102) 0 25 H 10 -0.000019( 24) 8 0.000008( 64) 7 -0.000131( 103) 0 26 H 10 -0.000029( 25) 8 0.000055( 65) 7 -0.000135( 104) 0 27 H 10 -0.000107( 26) 8 0.000003( 66) 7 -0.000247( 105) 0 28 H 11 -0.000021( 27) 8 0.000022( 67) 7 -0.000029( 106) 0 29 H 11 0.000085( 28) 8 -0.000136( 68) 7 0.000086( 107) 0 30 H 11 -0.000111( 29) 8 0.000188( 69) 7 -0.000104( 108) 0 31 H 13 0.000006( 30) 12 -0.000112( 70) 7 0.000058( 109) 0 32 H 13 -0.000072( 31) 12 0.000004( 71) 7 0.000162( 110) 0 33 H 13 -0.000035( 32) 12 0.000061( 72) 7 -0.000016( 111) 0 34 H 14 0.000015( 33) 12 -0.000063( 73) 7 -0.000175( 112) 0 35 H 14 0.000000( 34) 12 -0.000177( 74) 7 -0.000261( 113) 0 36 H 14 0.000092( 35) 12 -0.000046( 75) 7 -0.000839( 114) 0 37 H 15 0.000044( 36) 12 0.000194( 76) 7 -0.000020( 115) 0 38 H 15 -0.000181( 37) 12 -0.000022( 77) 7 0.000009( 116) 0 39 H 15 -0.000015( 38) 12 -0.000080( 78) 7 -0.000177( 117) 0 40 H 16 0.000096( 39) 3 0.000031( 79) 2 0.000235( 118) 0 41 H 16 -0.000010( 40) 3 -0.000036( 80) 2 -0.000386( 119) 0 42 H 16 -0.000111( 41) 3 0.000081( 81) 2 0.000081( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.023981574 RMS 0.002281746 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 50 out of a maximum of 130 on scan point 19 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 41 40 42 44 43 45 46 47 48 49 50 Trust test= 1.01D+00 RLast= 1.00D-01 DXMaxT set to 1.41D-01 Eigenvalues --- -0.00085 0.00068 0.00349 0.00516 0.00675 Eigenvalues --- 0.01021 0.01644 0.02902 0.03655 0.04195 Eigenvalues --- 0.05514 0.07251 0.07773 0.07850 0.07931 Eigenvalues --- 0.08199 0.08282 0.08321 0.08415 0.08561 Eigenvalues --- 0.09035 0.09222 0.09433 0.09647 0.10066 Eigenvalues --- 0.10567 0.11714 0.13116 0.13942 0.15893 Eigenvalues --- 0.17165 0.17794 0.18314 0.18469 0.18757 Eigenvalues --- 0.18936 0.19589 0.19828 0.20026 0.20173 Eigenvalues --- 0.20672 0.21775 0.22036 0.22668 0.23268 Eigenvalues --- 0.23389 0.24507 0.26842 0.28435 0.29504 Eigenvalues --- 0.30032 0.30204 0.30371 0.30726 0.31225 Eigenvalues --- 0.31712 0.31758 0.31955 0.32402 0.32612 Eigenvalues --- 0.33133 0.33324 0.33381 0.33722 0.33926 Eigenvalues --- 0.34146 0.34255 0.34723 0.35118 0.35161 Eigenvalues --- 0.35597 0.36405 0.36618 0.37401 0.37619 Eigenvalues --- 0.38122 0.38379 0.38413 0.38425 0.38461 Eigenvalues --- 0.38491 0.38516 0.38543 0.38607 0.38641 Eigenvalues --- 0.38701 0.38849 0.39139 0.39289 0.39299 Eigenvalues --- 0.39520 0.40018 0.40202 0.40625 0.40822 Eigenvalues --- 0.41170 0.41246 0.41297 0.41324 0.41611 Eigenvalues --- 0.43180 0.44071 0.46168 0.47274 0.49123 Eigenvalues --- 0.51343 0.51787 0.53962 0.56282 0.57946 Eigenvalues --- 0.61623 0.68804 0.73871 0.78787 0.83821 Eigenvalues --- 1.15401 2.15390 3.50373 24.157631000.00000 RFO step: Lambda=-1.25552689D-03. Skip linear search -- no minimum in search direction. Maximum step size ( 0.141) exceeded in Quadratic search. -- Step size scaled by 0.082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.58500 0.00047 0.00000 0.00001 0.00001 2.58500 r2 2.53021 0.00026 0.00000 -0.00010 -0.00010 2.53011 r3 2.54516 -0.00024 0.00000 0.00010 0.00010 2.54526 r4 2.57197 -0.00058 0.00000 -0.00012 -0.00012 2.57185 r5 2.64549 0.00023 0.00000 -0.00028 -0.00028 2.64521 r6 2.89632 -0.00017 0.00000 -0.00040 -0.00040 2.89591 r7 3.71999 0.00018 0.00000 0.00071 0.00071 3.72070 r8 3.58074 -0.00006 0.00000 -0.00113 -0.00113 3.57962 r9 3.55044 0.00001 0.00000 0.00012 0.00012 3.55055 r10 3.56522 0.00006 0.00000 0.00019 0.00019 3.56542 r11 3.66421 0.00056 0.00000 0.00026 0.00026 3.66447 r12 3.56032 -0.00008 0.00000 0.00026 0.00026 3.56058 r13 3.59032 -0.00025 0.00000 -0.00162 -0.00162 3.58870 r14 3.56009 0.00003 0.00000 -0.00015 -0.00015 3.55994 r15 2.82633 0.00001 0.00000 -0.00004 -0.00004 2.82629 r16 2.00948 0.00021 0.00000 -0.00017 -0.00017 2.00931 r17 2.01976 -0.00004 0.00000 -0.00001 -0.00001 2.01975 r18 2.02091 0.00002 0.00000 0.00000 0.00000 2.02092 r19 2.01392 -0.00035 0.00000 -0.00009 -0.00009 2.01383 r20 2.06798 0.00012 0.00000 -0.00017 -0.00017 2.06781 r21 2.05607 -0.00002 0.00000 0.00013 0.00013 2.05621 r22 2.05418 0.00012 0.00000 -0.00027 -0.00027 2.05391 r23 2.05658 -0.00003 0.00000 0.00007 0.00007 2.05665 r24 2.05872 -0.00002 0.00000 0.00001 0.00001 2.05874 r25 2.05021 -0.00003 0.00000 -0.00004 -0.00004 2.05017 r26 2.04949 -0.00011 0.00000 -0.00007 -0.00007 2.04941 r27 2.05688 -0.00002 0.00000 -0.00005 -0.00005 2.05683 r28 2.05498 0.00009 0.00000 0.00013 0.00013 2.05511 r29 2.05170 -0.00011 0.00000 -0.00011 -0.00011 2.05159 r30 2.05728 0.00001 0.00000 -0.00009 -0.00009 2.05720 r31 2.04397 -0.00007 0.00000 0.00017 0.00017 2.04414 r32 2.05667 -0.00003 0.00000 -0.00006 -0.00006 2.05660 r33 2.05831 0.00001 0.00000 0.00007 0.00007 2.05838 r34 2.05726 0.00000 0.00000 0.00033 0.00033 2.05759 r35 2.04806 0.00009 0.00000 -0.00037 -0.00037 2.04768 r36 2.05444 0.00004 0.00000 0.00008 0.00008 2.05452 r37 2.05580 -0.00018 0.00000 -0.00002 -0.00002 2.05577 r38 2.05644 -0.00001 0.00000 -0.00001 -0.00001 2.05643 r39 2.03898 0.00010 0.00000 0.00008 0.00008 2.03907 r40 2.03644 -0.00001 0.00000 -0.00001 -0.00001 2.03643 r41 2.03989 -0.00011 0.00000 -0.00007 -0.00007 2.03982 a1 2.12258 0.00251 0.00000 -0.00007 -0.00007 2.12250 a2 2.08181 0.00169 0.00000 -0.00004 -0.00004 2.08177 a3 2.11694 0.00053 0.00000 -0.00004 -0.00004 2.11690 a4 2.11592 0.00308 0.00000 0.00018 0.00018 2.11610 a5 2.16874 -0.00342 0.00000 -0.00007 -0.00007 2.16866 a6 1.90494 -0.00075 0.00000 -0.00054 -0.00054 1.90440 a7 1.91189 -0.00042 0.00000 0.00049 0.00049 1.91238 a8 2.00177 0.00081 0.00000 0.00077 0.00077 2.00254 a9 1.90017 0.00066 0.00000 -0.00040 -0.00040 1.89977 a10 2.01966 -0.00075 0.00000 0.00157 0.00157 2.02123 a11 1.95637 0.00061 0.00000 -0.00161 -0.00161 1.95475 a12 1.92168 0.00045 0.00000 0.00316 0.00316 1.92484 a13 1.90989 0.00102 0.00000 0.00026 0.00026 1.91015 a14 2.11366 0.00053 0.00000 0.00020 0.00020 2.11385 a15 2.04897 0.00033 0.00000 0.00040 0.00040 2.04937 a16 2.11879 -0.00005 0.00000 0.00002 0.00002 2.11880 a17 2.03698 -0.00001 0.00000 -0.00003 -0.00003 2.03695 a18 2.05867 -0.00039 0.00000 0.00018 0.00018 2.05885 a19 1.84314 0.00007 0.00000 0.00029 0.00029 1.84343 a20 1.90002 -0.00003 0.00000 -0.00074 -0.00074 1.89928 a21 1.99574 -0.00031 0.00000 0.00321 0.00321 1.99896 a22 1.95859 0.00014 0.00000 -0.00224 -0.00224 1.95634 a23 1.86323 0.00001 0.00000 -0.00040 -0.00040 1.86283 a24 1.98178 0.00005 0.00000 -0.00022 -0.00022 1.98156 a25 1.98470 0.00000 0.00000 0.00074 0.00074 1.98545 a26 1.90132 0.00002 0.00000 -0.00005 -0.00005 1.90127 a27 1.95123 -0.00014 0.00000 -0.00031 -0.00031 1.95092 a28 1.98912 0.00019 0.00000 0.00042 0.00042 1.98953 a29 1.87837 -0.00011 0.00000 0.00054 0.00054 1.87892 a30 1.99972 0.00000 0.00000 -0.00100 -0.00100 1.99872 a31 1.95961 0.00006 0.00000 0.00057 0.00057 1.96018 a32 1.91600 -0.00006 0.00000 -0.00544 -0.00544 1.91056 a33 1.89419 -0.00018 0.00000 0.00049 0.00049 1.89468 a34 2.04669 -0.00005 0.00000 0.00525 0.00525 2.05194 a35 1.98522 0.00019 0.00000 -0.00025 -0.00025 1.98497 a36 1.94724 -0.00002 0.00000 0.00043 0.00043 1.94768 a37 1.91419 -0.00008 0.00000 -0.00022 -0.00022 1.91396 a38 1.90152 0.00003 0.00000 0.00014 0.00014 1.90166 a39 1.89908 -0.00004 0.00000 -0.00001 -0.00001 1.89908 a40 1.90270 0.00008 0.00000 -0.00011 -0.00011 1.90259 d1 0.00897 -0.00166 0.00000 0.00001 0.00001 0.00898 d2 -0.01632 -0.00056 0.00000 -0.00028 -0.00028 -0.01660 d3 0.02927 -0.00181 0.00000 0.00064 0.00064 0.02991 d4 3.24313 -0.00107 0.00000 0.00165 0.00165 3.24479 d6 4.83649 -0.00059 0.00000 -0.00968 -0.00968 4.82681 d7 2.75188 -0.00036 0.00000 -0.00846 -0.00846 2.74342 d8 0.66326 0.00021 0.00000 -0.00807 -0.00807 0.65519 d10 3.08480 -0.00020 0.00000 -0.00216 -0.00216 3.08265 d11 1.09652 -0.00137 0.00000 0.00027 0.00027 1.09679 d12 5.23265 0.00029 0.00000 -0.00118 -0.00118 5.23147 d13 3.12668 0.00049 0.00000 0.00200 0.00200 3.12868 d14 3.14089 0.00043 0.00000 0.00034 0.00034 3.14123 d15 3.15968 -0.00011 0.00000 0.00042 0.00042 3.16009 d16 3.11419 0.00000 0.00000 -0.00052 -0.00052 3.11367 d17 3.10912 0.00025 0.00000 -0.00035 -0.00035 3.10877 d18 8.08391 0.00051 0.00000 0.00080 0.00080 8.08470 d19 3.59002 0.00010 0.00000 -0.03542 -0.03542 3.55460 d20 1.52020 -0.00031 0.00000 -0.03721 -0.03721 1.48299 d21 5.65128 -0.00016 0.00000 -0.03723 -0.03723 5.61405 d22 3.10649 -0.00013 0.00000 0.00731 0.00731 3.11380 d23 1.04934 -0.00013 0.00000 0.00784 0.00784 1.05719 d24 5.15956 -0.00025 0.00000 0.00742 0.00742 5.16698 d25 3.04692 -0.00003 0.00000 -0.00717 -0.00717 3.03975 d26 0.98581 0.00009 0.00000 -0.00685 -0.00685 0.97896 d27 5.13339 -0.00010 0.00000 -0.00698 -0.00698 5.12641 d28 3.59257 0.00006 0.00000 0.01280 0.01280 3.60537 d29 1.51361 0.00016 0.00000 0.01284 0.01284 1.52645 d30 5.63868 -0.00002 0.00000 0.01330 0.01330 5.65198 d31 3.49661 -0.00017 0.00000 -0.06676 -0.06676 3.42986 d32 1.46879 -0.00026 0.00000 -0.06381 -0.06381 1.40498 d33 5.64514 -0.00084 0.00000 -0.06935 -0.06935 5.57580 d34 1.04381 -0.00002 0.00000 0.00979 0.00979 1.05360 d35 -1.07848 0.00001 0.00000 0.00959 0.00959 -1.06890 d36 3.13968 -0.00018 0.00000 0.00913 0.00913 3.14881 d37 -4.11973 0.00024 0.00000 -0.02110 -0.02110 -4.14083 d38 0.08042 -0.00039 0.00000 -0.02176 -0.02176 0.05866 d39 -2.01053 0.00008 0.00000 -0.02106 -0.02106 -2.03159 d5 10.05902 -0.00078 0.00000 0.00254 0.00254 10.06156 d9 6.02139 0.02398 0.00000 0.00000 0.00000 6.02139 Item Value Threshold Converged? Maximum Force 0.003416 0.002500 NO RMS Force 0.000646 0.001667 YES Maximum Displacement 0.069346 0.010000 NO RMS Displacement 0.012964 0.006667 NO Predicted change in Energy=-1.117874D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.367925( 1) 3 3 N 2 1.338879( 2) 1 121.610( 42) 4 4 C 3 1.346895( 3) 2 119.277( 43) 1 0.514( 82) 0 5 5 C 4 1.360967( 4) 3 121.289( 44) 2 -0.951( 83) 0 6 6 C 1 1.399786( 5) 2 121.244( 45) 3 1.714( 84) 0 7 7 C 6 1.532451( 6) 1 124.255( 46) 2 185.913( 85) 0 8 8 Si 7 1.968910( 7) 6 109.114( 47) 1 576.485( 86) 0 9 9 C 8 1.894251( 8) 7 109.571( 48) 6 276.556( 87) 0 10 10 C 8 1.878872( 9) 7 114.737( 49) 6 157.186( 88) 0 11 11 C 8 1.886737( 10) 7 108.849( 50) 6 37.540( 89) 0 12 12 Si 7 1.939156( 11) 6 115.808( 51) 1 345.000( 90) 0 13 13 C 12 1.884178( 12) 7 111.999( 52) 6 176.623( 91) 0 14 14 C 12 1.899059( 13) 7 110.285( 53) 6 62.841( 92) 0 15 15 C 12 1.883838( 14) 7 109.444( 54) 6 299.741( 93) 0 16 16 C 3 1.495610( 15) 2 121.115( 55) 1 179.260( 94) 0 17 17 H 1 1.063283( 16) 2 117.420( 56) 3 179.979( 95) 0 18 18 H 2 1.068803( 17) 1 121.398( 57) 6 181.060( 96) 0 19 19 H 4 1.069424( 18) 3 116.709( 58) 2 178.400( 97) 0 20 20 H 5 1.065672( 19) 4 117.963( 59) 3 178.120( 98) 0 21 21 H 7 1.094238( 20) 6 105.621( 60) 1 463.219( 99) 0 22 22 H 9 1.088098( 21) 8 108.821( 61) 7 203.664(100) 0 23 23 H 9 1.086881( 22) 8 114.532( 62) 7 84.969(101) 0 24 24 H 9 1.088330( 23) 8 112.090( 63) 7 321.661(102) 0 25 25 H 10 1.089436( 24) 8 106.732( 64) 7 178.407(103) 0 26 26 H 10 1.084904( 25) 8 113.535( 65) 7 60.572(104) 0 27 27 H 10 1.084503( 26) 8 113.758( 66) 7 296.046(105) 0 28 28 H 11 1.088425( 27) 8 108.935( 67) 7 174.165(106) 0 29 29 H 11 1.087516( 28) 8 111.780( 68) 7 56.090(107) 0 30 30 H 11 1.085655( 29) 8 113.992( 69) 7 293.722(108) 0 31 31 H 13 1.088621( 30) 12 107.654( 70) 7 206.572(109) 0 32 32 H 13 1.081711( 31) 12 114.518( 71) 7 87.459(110) 0 33 33 H 13 1.088308( 32) 12 112.310( 72) 7 323.835(111) 0 34 34 H 14 1.089250( 33) 12 109.467( 73) 7 196.516(112) 0 35 35 H 14 1.088832( 34) 12 108.557( 74) 7 80.499(113) 0 36 36 H 14 1.083588( 35) 12 117.567( 75) 7 319.470(114) 0 37 37 H 15 1.087205( 36) 12 113.730( 76) 7 60.367(115) 0 38 38 H 15 1.087869( 37) 12 111.594( 77) 7 -61.243(116) 0 39 39 H 15 1.088215( 38) 12 109.662( 78) 7 180.413(117) 0 40 40 H 16 1.079027( 39) 3 108.957( 79) 2 -237.252(118) 0 41 41 H 16 1.077633( 40) 3 108.809( 80) 2 3.361(119) 0 42 42 H 16 1.079426( 41) 3 109.010( 81) 2 -116.402(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.367925 3 7 0 1.140232 0.000000 2.069687 4 6 0 2.316940 0.010549 1.414423 5 6 0 2.368771 0.001884 0.054471 6 6 0 1.196238 -0.035791 -0.726041 7 6 0 1.284109 0.092114 -2.250615 8 14 0 2.717198 -1.083409 -2.914698 9 6 0 4.385567 -0.199825 -2.759738 10 6 0 2.552485 -1.581937 -4.718722 11 6 0 2.715741 -2.676866 -1.904416 12 14 0 -0.382692 -0.137919 -3.214559 13 6 0 -0.171616 0.141100 -5.065971 14 6 0 -1.619165 1.217573 -2.724457 15 6 0 -1.070856 -1.858484 -2.875546 16 6 0 1.127350 0.016536 3.565150 17 1 0 -0.943825 -0.000344 -0.489658 18 1 0 -0.912233 0.010409 1.924758 19 1 0 3.201359 0.036793 2.015074 20 1 0 3.327393 0.041845 -0.409321 21 1 0 1.626064 1.113898 -2.441352 22 1 0 5.080472 -0.633805 -3.475786 23 1 0 4.856600 -0.292784 -1.784650 24 1 0 4.310674 0.860215 -2.994621 25 1 0 3.418340 -2.199979 -4.953650 26 1 0 2.564566 -0.740558 -5.403522 27 1 0 1.672287 -2.179876 -4.928163 28 1 0 3.436583 -3.369080 -2.335571 29 1 0 1.746569 -3.169588 -1.929382 30 1 0 2.988483 -2.539283 -0.862625 31 1 0 -1.131895 0.466355 -5.462420 32 1 0 0.122753 -0.738913 -5.621868 33 1 0 0.543130 0.931822 -5.285769 34 1 0 -2.621756 0.922607 -3.031492 35 1 0 -1.377780 2.123464 -3.278214 36 1 0 -1.668087 1.497433 -1.678777 37 1 0 -1.281675 -2.046338 -1.825650 38 1 0 -0.389249 -2.636054 -3.213562 39 1 0 -2.002825 -1.994057 -3.420768 40 1 0 1.670519 -0.841507 3.929881 41 1 0 0.105683 -0.032620 3.904374 42 1 0 1.584284 0.931427 3.910617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367925 0.000000 3 N 2.362992 1.338879 0.000000 4 C 2.714575 2.317431 1.346895 0.000000 5 C 2.369398 2.708549 2.360171 1.360967 0.000000 6 C 1.399786 2.411838 2.796518 2.416549 1.409061 7 C 2.592814 3.840736 4.323678 3.808661 2.549128 8 Si 4.129456 5.186309 5.338979 4.483106 3.180445 9 C 5.185487 6.025838 5.821982 4.663378 3.468130 10 C 5.593214 6.787119 7.111925 6.340896 5.032456 11 C 4.262354 5.024846 5.043940 4.289048 3.336664 12 Si 3.240195 4.600504 5.501052 5.360740 4.275120 13 C 5.070840 6.437731 7.256615 6.943015 5.717681 14 C 3.395120 4.566374 5.663971 5.837821 5.010386 15 C 3.587403 4.754760 5.726972 5.777048 4.886410 16 C 3.739182 2.469613 1.495610 2.457801 3.723736 17 H 1.063283 2.083608 3.300536 3.776008 3.356989 18 H 2.130017 1.068803 2.057602 3.269251 3.776643 19 H 3.782932 3.266321 2.062179 1.069424 2.130349 20 H 3.352736 3.772519 3.306192 2.085195 1.065672 21 H 3.137683 4.288991 4.671860 4.069606 2.831488 22 H 6.188214 7.048010 6.832238 5.653887 4.496681 23 H 5.182400 5.797501 5.362186 4.095846 3.107812 24 H 5.318800 6.193036 6.036464 4.912900 3.715466 25 H 6.408089 7.515801 7.704346 6.830218 5.570554 26 H 6.026896 7.278593 7.643690 6.863662 5.511737 27 H 5.642269 6.869435 7.348799 6.741064 5.483777 28 H 5.349364 6.072618 6.002519 5.170875 4.268012 29 H 4.101135 4.895817 5.138724 4.649691 3.792234 30 H 4.015359 4.511578 4.296794 3.483900 2.771757 31 H 5.597920 6.939185 7.881160 7.706698 6.550304 32 H 5.671548 7.029813 7.793669 7.408478 6.149325 33 H 5.394686 6.740544 7.438250 6.991976 5.719783 34 H 4.112755 5.203815 6.405137 6.707365 5.939382 35 H 4.141747 5.290935 6.280886 6.335315 5.444680 36 H 2.800555 3.782487 4.917310 5.259197 4.640801 37 H 3.027076 4.003638 5.022627 5.261074 4.588663 38 H 4.174599 5.300030 6.099247 5.978814 5.024483 39 H 4.437254 5.560500 6.633262 6.786597 5.930592 40 H 4.352325 3.172126 2.109422 2.733384 4.027116 41 H 3.905940 2.538859 2.106521 3.330372 4.465927 42 H 4.320930 3.137323 2.110394 2.759671 4.043431 6 7 8 9 10 6 C 0.000000 7 C 1.532451 0.000000 8 Si 2.863747 1.968910 0.000000 9 C 3.786113 3.156497 1.894251 0.000000 10 C 4.491267 3.240799 1.878872 3.017953 0.000000 11 C 3.266915 3.136347 1.886737 3.107351 3.024209 12 Si 2.948927 1.939156 3.254717 4.790301 3.600411 13 C 4.553823 3.169821 3.804293 5.118872 3.241939 14 C 3.673020 3.149632 4.912714 6.169851 5.405277 15 C 3.616946 3.121094 3.866734 5.704131 4.074601 16 C 4.292063 5.818368 6.762095 7.118076 8.556206 17 H 2.153370 2.841339 4.522935 5.796160 5.710570 18 H 3.387406 4.718509 6.147320 7.074983 7.660004 19 H 3.396983 4.677073 5.078575 4.925157 6.955957 20 H 2.155959 2.750981 2.813441 2.588937 4.669913 21 H 2.109224 1.094238 2.498557 3.072799 3.648588 22 H 4.796456 4.054673 2.470228 1.088098 2.972299 23 H 3.819025 3.623254 2.545415 1.086881 3.947105 24 H 3.955881 3.209926 2.514603 1.088330 3.468120 25 H 5.243484 4.137032 2.428097 3.122402 1.089436 26 H 4.924210 3.503389 2.516960 3.255461 1.084904 27 H 4.741472 3.532972 2.519548 3.998069 1.084503 28 H 4.326725 4.076791 2.465196 3.335366 3.107236 29 H 3.401702 3.309948 2.503020 4.058730 3.309161 30 H 3.081927 3.428653 2.530646 3.320233 3.997010 31 H 5.301475 4.036437 4.869104 6.179859 4.280566 32 H 5.061212 3.661243 3.765447 5.162750 2.725796 33 H 4.706798 3.235170 3.796012 4.735586 3.267727 34 H 4.561876 4.068817 5.704575 7.101850 5.991015 35 H 4.219187 3.502570 5.213926 6.235596 5.590353 36 H 3.385681 3.319244 5.236313 6.379332 6.044586 37 H 3.375129 3.367019 4.254908 6.033221 4.825590 38 H 3.932289 3.342199 3.485691 5.379594 3.468497 39 H 4.618481 4.065133 4.833633 6.668416 4.754512 40 H 4.748866 6.262546 6.928370 7.248051 8.724931 41 H 4.757106 6.268024 7.377256 7.921853 9.096428 42 H 4.752335 6.225378 7.206108 7.322606 9.039906 11 12 13 14 15 11 C 0.000000 12 Si 4.214619 0.000000 13 C 5.125738 1.884178 0.000000 14 C 5.884771 1.899059 2.955821 0.000000 15 C 3.993890 1.883838 3.099181 3.128193 0.000000 16 C 6.300282 6.947556 8.729208 6.967423 7.059064 17 H 4.749498 2.785478 4.643162 2.633198 3.026762 18 H 5.919984 5.168655 7.031065 4.855120 5.153721 19 H 4.791887 6.342319 7.844045 6.862568 6.764767 20 H 3.162407 4.654718 5.825573 5.586646 5.388702 21 H 3.980651 2.489978 3.326651 3.259203 4.036948 22 H 3.497893 5.491839 5.541985 6.991225 6.300711 23 H 3.206473 5.433121 6.019824 6.715650 6.227055 24 H 4.030298 4.803366 4.989844 5.946737 6.030453 25 H 3.165264 4.660941 4.287313 6.482701 4.958630 26 H 4.001985 3.720357 2.894470 5.339969 4.566915 27 H 3.237104 3.365853 2.967474 5.218490 3.441128 28 H 1.088425 5.079359 5.726740 6.837339 4.784400 29 H 1.087516 3.921281 4.947553 5.586366 3.248400 30 H 1.085655 4.760563 5.902440 6.229832 4.581875 31 H 6.110935 2.445267 1.088621 2.880661 3.478579 32 H 4.929371 2.532154 1.081711 3.906035 3.196939 33 H 5.401520 2.508266 1.088308 3.364148 4.024914 34 H 6.535701 2.484278 3.279183 1.089250 3.188115 35 H 6.456578 2.471458 2.929278 1.088832 4.014007 36 H 6.057527 2.585584 3.943621 1.083588 3.612634 37 H 4.047605 2.525729 4.064086 3.402185 1.087205 38 H 3.369939 2.498144 3.345351 4.074599 1.087869 39 H 5.003041 2.472368 3.258668 3.308566 1.088215 40 H 6.204841 7.466843 9.234951 7.703378 7.406971 41 H 6.895395 7.136442 8.976310 6.962720 7.119364 42 H 6.936467 7.468643 9.180791 7.373477 7.802909 16 17 18 19 20 16 C 0.000000 17 H 4.553187 0.000000 18 H 2.617408 2.414646 0.000000 19 H 2.589336 4.843306 4.114668 0.000000 20 H 4.542824 4.272181 4.839767 2.427675 0.000000 21 H 6.126254 3.413938 5.169483 4.847829 2.858840 22 H 8.100920 6.753546 8.092799 5.842116 3.596247 23 H 6.528656 5.950417 6.865208 4.157686 2.083742 24 H 7.340024 5.884315 7.225041 5.196697 2.884501 25 H 9.095688 6.617712 8.423311 7.322114 5.068034 26 H 9.114596 6.082991 8.145905 7.486344 5.112347 27 H 8.789628 5.594170 7.644581 7.447163 5.300505 28 H 7.184251 5.826127 6.963013 5.530228 3.918772 29 H 6.381591 4.399447 5.660036 5.287346 3.888816 30 H 5.440700 4.695568 5.430103 3.868157 2.642455 31 H 9.316842 4.998154 7.404494 8.653007 6.752722 32 H 9.272606 5.293643 7.654034 8.270576 6.168464 33 H 8.917277 5.107118 7.413419 7.821098 5.685413 34 H 7.641495 3.182486 5.321559 7.756363 6.560785 35 H 7.585938 3.531986 5.634949 7.303534 5.890869 36 H 6.124238 2.044968 3.970896 6.284067 5.355844 37 H 6.254565 2.466802 4.293280 6.260048 5.254522 38 H 7.435539 3.830689 5.803413 6.882966 5.371065 39 H 7.914767 3.699700 5.812222 7.794631 6.451739 40 H 1.079027 5.203333 3.378889 2.604105 4.728024 41 H 1.077633 4.517745 2.226406 3.627324 5.384508 42 H 1.079426 5.159646 3.320318 2.647335 4.742536 21 22 23 24 25 21 H 0.000000 22 H 4.007175 0.000000 23 H 3.584184 1.739642 0.000000 24 H 2.752743 1.748200 1.758258 0.000000 25 H 4.528319 2.720233 3.968444 3.741502 0.000000 26 H 3.618596 3.171331 4.306989 3.378486 1.749635 27 H 4.127386 4.014407 4.856197 4.465627 1.746355 28 H 4.835934 3.388833 3.432719 4.368674 2.867310 29 H 4.315655 4.465027 4.239014 4.893738 3.589033 30 H 4.206459 3.851737 3.063781 4.224948 4.127517 31 H 4.141557 6.614421 7.068547 5.988882 5.298378 32 H 3.975995 5.403304 6.110040 5.195991 3.666350 33 H 3.049034 5.129786 5.688895 4.410088 4.264424 34 H 4.292882 7.870459 7.678386 6.932809 7.065974 35 H 3.277597 7.024997 6.851021 5.833929 6.670983 36 H 3.402947 7.301675 6.766656 6.154923 7.089950 37 H 4.338332 6.722731 6.383969 6.410063 5.647843 38 H 4.326654 5.830575 5.920443 5.861835 4.209015 39 H 4.877240 7.212933 7.254166 6.941811 5.637478 40 H 6.664698 8.155661 6.565674 7.603618 9.155187 41 H 6.625277 8.920578 7.416461 8.128668 9.702357 42 H 6.354727 8.320591 6.681528 7.424325 9.578345 26 27 28 29 30 26 H 0.000000 27 H 1.758910 0.000000 28 H 4.133021 3.353876 0.000000 29 H 4.317285 3.158755 1.749553 0.000000 30 H 4.902537 4.288374 1.748979 1.754310 0.000000 31 H 3.888949 3.892480 6.734889 5.829922 6.868005 32 H 2.451557 2.226804 5.357144 4.709502 5.839875 33 H 2.626200 3.329496 5.964353 5.434626 6.131275 34 H 5.940588 5.626861 7.456967 6.086294 6.939989 35 H 5.316168 5.526661 7.364422 6.292639 6.829388 36 H 6.066109 5.936263 7.083219 5.788243 6.216496 37 H 5.412929 4.285943 4.926624 3.231519 4.405072 38 H 4.136890 2.719906 3.993143 2.548626 4.116472 39 H 5.134553 3.976584 5.714499 4.202863 5.635115 40 H 9.376668 8.958582 6.983086 6.305292 5.252388 41 H 9.653196 9.223810 7.820727 6.823913 6.108860 42 H 9.513657 9.370805 7.806423 7.137944 6.066419 31 32 33 34 35 31 H 0.000000 32 H 1.747065 0.000000 33 H 1.747447 1.755288 0.000000 34 H 2.887432 4.123473 3.885660 0.000000 35 H 2.752677 3.992182 3.023273 1.746542 0.000000 36 H 3.958104 4.874046 4.268465 1.752071 1.741951 37 H 4.422912 4.253592 4.916480 3.473400 4.416609 38 H 3.903054 3.108252 4.230026 4.204915 4.861521 39 H 3.313682 3.307311 4.303590 3.006916 4.167132 40 H 9.888344 9.676880 9.452191 8.366388 8.368980 41 H 9.461364 9.552404 9.250959 7.513829 7.644536 42 H 9.769736 9.787460 9.255135 8.116880 7.866007 36 37 38 39 40 36 H 0.000000 37 H 3.567801 0.000000 38 H 4.590938 1.752280 0.000000 39 H 3.916260 1.751340 1.748920 0.000000 40 H 6.933539 6.579758 7.647994 8.297823 0.000000 41 H 6.054658 6.230008 7.595251 7.870879 1.761721 42 H 6.491502 7.070047 8.208269 8.670353 1.775134 41 42 41 H 0.000000 42 H 1.765130 0.000000 Interatomic angles: C1-C2-N3=121.6104 C2-N3-C4=119.2768 N3-C4-C5=121.2892 C2-C1-C6=121.2437 C1-C6-C7=124.2553 C6-C7-Si8=109.1144 C7-Si8-C9=109.5712 C7-Si8-C10=114.7371 C9-Si8-C10=106.2318 C7-Si8-C11=108.8487 C9-Si8-C11=110.5378 C10-Si8-C11=106.8566 C6-C7-Si12=115.8077 Si8-C7-Si12=112.7769 C7-Si12-C13=111.9991 C7-Si12-C14=110.2851 C13-Si12-C14=102.7577 C7-Si12-C15=109.4437 C13-Si12-C15=110.6711 C14-Si12-C15=111.5688 C2-N3-C16=121.1148 C4-N3-C16=119.5966 C2-C1-H17=117.4203 C6-C1-H17=121.3126 C1-C2-H18=121.3985 N3-C2-H18=116.988 N3-C4-H19=116.7087 C5-C4-H19=121.9988 C4-C5-H20=117.9633 C6-C7-H21=105.6209 Si8-C7-H21=105.7391 Si12-C7-H21=107.0218 Si8-C9-H22=108.8208 Si8-C9-H23=114.5318 H22-C9-H23=106.2302 Si8-C9-H24=112.0903 H22-C9-H24=106.8818 H23-C9-H24=107.8634 Si8-C10-H25=106.7324 Si8-C10-H26=113.5351 H25-C10-H26=107.1574 Si8-C10-H27=113.7578 H25-C10-H27=106.8952 H26-C10-H27=108.3443 Si8-C11-H28=108.935 Si8-C11-H29=111.7797 H28-C11-H29=107.0361 Si8-C11-H30=113.9919 H28-C11-H30=107.1179 H29-C11-H30=107.6578 Si12-C13-H31=107.6541 Si12-C13-H32=114.5181 H31-C13-H32=107.2153 Si12-C13-H33=112.3099 H31-C13-H33=106.7797 H32-C13-H33=107.9732 Si12-C14-H34=109.4671 Si12-C14-H35=108.5571 H34-C14-H35=106.6184 Si12-C14-H36=117.5674 H34-C14-H36=107.4817 H35-C14-H36=106.6137 Si12-C15-H37=113.7301 Si12-C15-H38=111.5936 H37-C15-H38=107.3401 Si12-C15-H39=109.6621 H37-C15-H39=107.2317 H38-C15-H39=106.9699 N3-C16-H40=108.9569 N3-C16-H41=108.8091 H40-C16-H41=109.5463 N3-C16-H42=109.0105 H40-C16-H42=110.6536 H41-C16-H42=109.8308 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.585559 -1.234509 0.080490 2 6 0 -2.943913 -1.234775 0.242028 3 7 0 -3.677439 -0.137285 0.018308 4 6 0 -3.065808 0.992727 -0.385554 5 6 0 -1.716054 1.045232 -0.551804 6 6 0 -0.899008 -0.073135 -0.292685 7 6 0 0.597539 -0.022888 -0.618614 8 14 0 1.344449 1.675117 0.041318 9 6 0 1.036514 3.041841 -1.233605 10 6 0 3.197793 1.651912 0.349116 11 6 0 0.522340 2.105029 1.684209 12 14 0 1.634488 -1.564928 -0.064379 13 6 0 3.434452 -1.436938 -0.606482 14 6 0 1.033568 -3.122365 -0.969756 15 6 0 1.515481 -1.761513 1.805390 16 6 0 -5.163903 -0.154454 0.182564 17 1 0 -1.068930 -2.142880 0.276776 18 1 0 -3.468690 -2.115850 0.543120 19 1 0 -3.693685 1.836876 -0.577518 20 1 0 -1.290881 1.957304 -0.902532 21 1 0 0.659842 0.029626 -1.709813 22 1 0 1.774511 3.828443 -1.090168 23 1 0 0.063660 3.520258 -1.156251 24 1 0 1.151715 2.682732 -2.254503 25 1 0 3.473453 2.652826 0.679348 26 1 0 3.781811 1.435827 -0.539280 27 1 0 3.502022 0.966565 1.132629 28 1 0 1.005945 2.986474 2.101161 29 1 0 0.634290 1.305505 2.412851 30 1 0 -0.536568 2.330119 1.602381 31 1 0 3.822058 -2.449338 -0.706007 32 1 0 4.076983 -0.915151 0.089931 33 1 0 3.539878 -0.962985 -1.580478 34 1 0 1.404219 -4.007558 -0.454473 35 1 0 1.472755 -3.135209 -1.966001 36 1 0 -0.035021 -3.245449 -1.100638 37 1 0 0.501058 -1.913788 2.165629 38 1 0 1.917559 -0.894741 2.325484 39 1 0 2.102269 -2.621840 2.121193 40 1 0 -5.446057 0.600709 0.899793 41 1 0 -5.462306 -1.124701 0.544322 42 1 0 -5.625605 0.037586 -0.774052 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5660848 0.3068131 0.2303182 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1424.2075706493 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65688862 A.U. after 10 cycles Convg = 0.5037D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001039413 -0.011758552 -0.001231237 2 6 -0.000041490 -0.000106517 -0.000073867 3 7 -0.000257977 0.000524040 0.000064003 4 6 -0.000047612 -0.000123637 -0.000079409 5 6 0.000273888 -0.000136830 0.000205715 6 6 0.001916825 0.021761796 0.001749653 7 6 0.000732575 -0.016626845 -0.001307157 8 14 -0.000108549 -0.000140563 0.000237596 9 6 -0.000028189 0.000074715 -0.000279908 10 6 0.000067170 -0.000117780 -0.000018863 11 6 0.000226854 0.000020414 0.000110948 12 14 -0.001635125 0.006956625 0.000542011 13 6 0.000052241 0.000066270 0.000011785 14 6 0.000204942 0.000034385 -0.000139625 15 6 -0.000094238 -0.000062579 -0.000173544 16 6 0.000154058 -0.000347431 -0.000008547 17 1 -0.000084617 0.000265277 -0.000208863 18 1 0.000021687 0.000065704 -0.000040853 19 1 0.000017360 -0.000004627 0.000016350 20 1 -0.000208786 -0.000188911 0.000337161 21 1 0.000384165 0.000005150 -0.000033988 22 1 -0.000036474 0.000022944 -0.000027951 23 1 -0.000132003 0.000087833 0.000192773 24 1 0.000081545 -0.000042641 -0.000049713 25 1 0.000017527 0.000067457 -0.000029912 26 1 -0.000081299 -0.000039265 0.000017923 27 1 0.000125898 -0.000064117 0.000034376 28 1 -0.000022765 0.000008299 0.000003659 29 1 -0.000073086 -0.000014538 -0.000070160 30 1 0.000016304 -0.000108582 -0.000100356 31 1 -0.000001767 0.000018606 0.000044653 32 1 -0.000088533 0.000048398 0.000022977 33 1 -0.000011167 -0.000033335 -0.000040212 34 1 0.000021210 0.000017718 -0.000099157 35 1 0.000145187 0.000022459 0.000075909 36 1 -0.000342070 -0.000359211 0.000178991 37 1 -0.000009459 -0.000074353 0.000013404 38 1 -0.000133583 0.000121294 0.000057198 39 1 -0.000030411 0.000057129 0.000072244 40 1 0.000138763 -0.000001877 0.000039753 41 1 -0.000006406 0.000185431 -0.000022446 42 1 -0.000083182 -0.000079751 0.000006685 ------------------------------------------------------------------- Cartesian Forces: Max 0.021761796 RMS 0.002750662 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000445( 1) 3 N 2 0.000276( 2) 1 0.002475( 42) 4 C 3 -0.000207( 3) 2 0.001769( 43) 1 -0.002027( 82) 0 5 C 4 -0.000538( 4) 3 0.000633( 44) 2 -0.000693( 83) 0 6 C 1 0.000179( 5) 2 0.002919( 45) 3 -0.002284( 84) 0 7 C 6 -0.000132( 6) 1 -0.003261( 46) 2 -0.001319( 85) 0 8 Si 7 0.000178( 7) 6 -0.000508( 47) 1 -0.001042( 86) 0 9 C 8 -0.000048( 8) 7 -0.000387( 48) 6 -0.000670( 87) 0 10 C 8 0.000026( 9) 7 0.000705( 49) 6 -0.000457( 88) 0 11 C 8 0.000050( 10) 7 0.000700( 50) 6 0.000178( 89) 0 12 Si 7 0.000563( 11) 6 -0.000394( 51) 1 0.023991( 90) 0 13 C 12 -0.000029( 12) 7 0.000281( 52) 6 -0.000289( 91) 0 14 C 12 -0.000218( 13) 7 0.000512( 53) 6 -0.001296( 92) 0 15 C 12 0.000054( 14) 7 0.000969( 54) 6 0.000312( 93) 0 16 C 3 0.000011( 15) 2 0.000527( 55) 1 0.000456( 94) 0 17 H 1 0.000171( 16) 2 0.000294( 56) 3 0.000473( 95) 0 18 H 2 -0.000039( 17) 1 -0.000048( 57) 6 -0.000114( 96) 0 19 H 4 0.000023( 18) 3 -0.000008( 58) 2 0.000009( 97) 0 20 H 5 -0.000342( 19) 4 -0.000418( 59) 3 0.000324( 98) 0 21 H 7 0.000131( 20) 6 0.000045( 60) 1 0.000721( 99) 0 22 H 9 -0.000014( 21) 8 -0.000042( 61) 7 0.000088( 100) 0 23 H 9 0.000108( 22) 8 -0.000236( 62) 7 -0.000361( 101) 0 24 H 9 -0.000036( 23) 8 0.000137( 63) 7 -0.000137( 102) 0 25 H 10 -0.000018( 24) 8 0.000031( 64) 7 -0.000142( 103) 0 26 H 10 -0.000043( 25) 8 0.000039( 65) 7 -0.000149( 104) 0 27 H 10 -0.000073( 26) 8 0.000006( 66) 7 -0.000235( 105) 0 28 H 11 -0.000022( 27) 8 0.000004( 67) 7 -0.000021( 106) 0 29 H 11 0.000073( 28) 8 -0.000116( 68) 7 0.000083( 107) 0 30 H 11 -0.000106( 29) 8 0.000182( 69) 7 -0.000103( 108) 0 31 H 13 -0.000009( 30) 12 -0.000083( 70) 7 0.000049( 109) 0 32 H 13 -0.000075( 31) 12 0.000013( 71) 7 0.000132( 110) 0 33 H 13 -0.000023( 32) 12 0.000094( 72) 7 0.000028( 111) 0 34 H 14 0.000004( 33) 12 -0.000061( 73) 7 -0.000191( 112) 0 35 H 14 0.000012( 34) 12 -0.000136( 74) 7 -0.000295( 113) 0 36 H 14 0.000095( 35) 12 -0.000073( 75) 7 -0.000939( 114) 0 37 H 15 0.000028( 36) 12 0.000141( 76) 7 -0.000035( 115) 0 38 H 15 -0.000188( 37) 12 0.000039( 77) 7 -0.000015( 116) 0 39 H 15 -0.000017( 38) 12 -0.000049( 78) 7 -0.000179( 117) 0 40 H 16 0.000085( 39) 3 0.000024( 79) 2 0.000224( 118) 0 41 H 16 -0.000009( 40) 3 -0.000037( 80) 2 -0.000358( 119) 0 42 H 16 -0.000101( 41) 3 0.000085( 81) 2 0.000074( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.023991202 RMS 0.002285936 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 51 out of a maximum of 130 on scan point 19 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 44 43 45 46 47 48 49 50 51 Trust test= 9.88D-01 RLast= 1.42D-01 DXMaxT set to 2.00D-01 Eigenvalues --- -0.00068 0.00066 0.00349 0.00514 0.00675 Eigenvalues --- 0.01022 0.01644 0.02903 0.03655 0.04195 Eigenvalues --- 0.05518 0.07251 0.07773 0.07850 0.07931 Eigenvalues --- 0.08199 0.08282 0.08321 0.08415 0.08561 Eigenvalues --- 0.09036 0.09223 0.09433 0.09648 0.10066 Eigenvalues --- 0.10567 0.11715 0.13116 0.13943 0.15893 Eigenvalues --- 0.17165 0.17794 0.18314 0.18469 0.18757 Eigenvalues --- 0.18936 0.19589 0.19828 0.20026 0.20173 Eigenvalues --- 0.20672 0.21775 0.22036 0.22668 0.23268 Eigenvalues --- 0.23390 0.24507 0.26842 0.28435 0.29504 Eigenvalues --- 0.30032 0.30204 0.30371 0.30726 0.31225 Eigenvalues --- 0.31712 0.31758 0.31955 0.32402 0.32612 Eigenvalues --- 0.33134 0.33324 0.33381 0.33722 0.33926 Eigenvalues --- 0.34146 0.34255 0.34724 0.35118 0.35161 Eigenvalues --- 0.35597 0.36405 0.36618 0.37401 0.37619 Eigenvalues --- 0.38122 0.38379 0.38413 0.38425 0.38461 Eigenvalues --- 0.38491 0.38516 0.38543 0.38607 0.38641 Eigenvalues --- 0.38701 0.38849 0.39139 0.39289 0.39299 Eigenvalues --- 0.39520 0.40018 0.40202 0.40625 0.40822 Eigenvalues --- 0.41170 0.41246 0.41297 0.41325 0.41611 Eigenvalues --- 0.43181 0.44071 0.46168 0.47274 0.49123 Eigenvalues --- 0.51343 0.51787 0.53962 0.56282 0.57947 Eigenvalues --- 0.61623 0.68804 0.73872 0.78788 0.83822 Eigenvalues --- 1.15405 2.15391 3.50373 24.157631000.00000 RFO step: Lambda=-1.24218623D-03. Skip linear search -- no minimum in search direction. Maximum step size ( 0.200) exceeded in Quadratic search. -- Step size scaled by 0.139 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.58500 0.00044 0.00000 0.00001 0.00001 2.58501 r2 2.53011 0.00028 0.00000 -0.00009 -0.00009 2.53002 r3 2.54526 -0.00021 0.00000 0.00012 0.00012 2.54538 r4 2.57185 -0.00054 0.00000 -0.00014 -0.00014 2.57171 r5 2.64521 0.00018 0.00000 -0.00042 -0.00042 2.64479 r6 2.89591 -0.00013 0.00000 -0.00059 -0.00059 2.89533 r7 3.72070 0.00018 0.00000 0.00104 0.00104 3.72174 r8 3.57962 -0.00005 0.00000 -0.00163 -0.00163 3.57798 r9 3.55055 0.00003 0.00000 0.00027 0.00027 3.55082 r10 3.56542 0.00005 0.00000 0.00027 0.00027 3.56569 r11 3.66447 0.00056 0.00000 0.00030 0.00030 3.66478 r12 3.56058 -0.00003 0.00000 0.00055 0.00055 3.56113 r13 3.58870 -0.00022 0.00000 -0.00228 -0.00228 3.58642 r14 3.55994 0.00005 0.00000 -0.00024 -0.00024 3.55970 r15 2.82629 0.00001 0.00000 -0.00005 -0.00005 2.82625 r16 2.00931 0.00017 0.00000 -0.00031 -0.00031 2.00901 r17 2.01975 -0.00004 0.00000 -0.00001 -0.00001 2.01973 r18 2.02092 0.00002 0.00000 0.00000 0.00000 2.02092 r19 2.01383 -0.00034 0.00000 -0.00014 -0.00014 2.01369 r20 2.06781 0.00013 0.00000 -0.00014 -0.00014 2.06767 r21 2.05621 -0.00001 0.00000 0.00020 0.00020 2.05640 r22 2.05391 0.00011 0.00000 -0.00039 -0.00039 2.05352 r23 2.05665 -0.00004 0.00000 0.00010 0.00010 2.05675 r24 2.05874 -0.00002 0.00000 0.00001 0.00001 2.05874 r25 2.05017 -0.00004 0.00000 -0.00010 -0.00010 2.05007 r26 2.04941 -0.00007 0.00000 -0.00006 -0.00006 2.04935 r27 2.05683 -0.00002 0.00000 -0.00007 -0.00007 2.05675 r28 2.05511 0.00007 0.00000 0.00020 0.00020 2.05531 r29 2.05159 -0.00011 0.00000 -0.00016 -0.00016 2.05143 r30 2.05720 -0.00001 0.00000 -0.00020 -0.00020 2.05700 r31 2.04414 -0.00008 0.00000 0.00026 0.00026 2.04439 r32 2.05660 -0.00002 0.00000 -0.00009 -0.00009 2.05651 r33 2.05838 0.00000 0.00000 0.00010 0.00010 2.05849 r34 2.05759 0.00001 0.00000 0.00044 0.00044 2.05804 r35 2.04768 0.00010 0.00000 -0.00046 -0.00046 2.04722 r36 2.05452 0.00003 0.00000 0.00012 0.00012 2.05464 r37 2.05577 -0.00019 0.00000 -0.00003 -0.00003 2.05575 r38 2.05643 -0.00002 0.00000 -0.00003 -0.00003 2.05640 r39 2.03907 0.00008 0.00000 0.00010 0.00010 2.03916 r40 2.03643 -0.00001 0.00000 -0.00001 -0.00001 2.03642 r41 2.03982 -0.00010 0.00000 -0.00009 -0.00009 2.03973 a1 2.12250 0.00248 0.00000 -0.00011 -0.00011 2.12240 a2 2.08177 0.00177 0.00000 -0.00003 -0.00003 2.08174 a3 2.11690 0.00063 0.00000 -0.00005 -0.00005 2.11685 a4 2.11610 0.00292 0.00000 0.00021 0.00021 2.11631 a5 2.16866 -0.00326 0.00000 -0.00018 -0.00018 2.16848 a6 1.90440 -0.00051 0.00000 -0.00037 -0.00037 1.90403 a7 1.91238 -0.00039 0.00000 0.00061 0.00061 1.91299 a8 2.00254 0.00071 0.00000 0.00108 0.00108 2.00362 a9 1.89977 0.00070 0.00000 -0.00041 -0.00041 1.89936 a10 2.02123 -0.00039 0.00000 0.00252 0.00252 2.02375 a11 1.95475 0.00028 0.00000 -0.00325 -0.00325 1.95150 a12 1.92484 0.00051 0.00000 0.00490 0.00490 1.92974 a13 1.91015 0.00097 0.00000 0.00008 0.00008 1.91024 a14 2.11385 0.00053 0.00000 0.00023 0.00023 2.11408 a15 2.04937 0.00029 0.00000 0.00060 0.00060 2.04997 a16 2.11880 -0.00005 0.00000 0.00005 0.00005 2.11885 a17 2.03695 -0.00001 0.00000 -0.00003 -0.00003 2.03692 a18 2.05885 -0.00042 0.00000 0.00020 0.00020 2.05905 a19 1.84343 0.00005 0.00000 0.00019 0.00019 1.84362 a20 1.89928 -0.00004 0.00000 -0.00099 -0.00099 1.89829 a21 1.99896 -0.00024 0.00000 0.00476 0.00476 2.00372 a22 1.95634 0.00014 0.00000 -0.00339 -0.00339 1.95295 a23 1.86283 0.00003 0.00000 -0.00043 -0.00043 1.86240 a24 1.98156 0.00004 0.00000 -0.00035 -0.00035 1.98122 a25 1.98545 0.00001 0.00000 0.00103 0.00103 1.98648 a26 1.90127 0.00000 0.00000 -0.00012 -0.00012 1.90115 a27 1.95092 -0.00012 0.00000 -0.00053 -0.00053 1.95040 a28 1.98953 0.00018 0.00000 0.00074 0.00074 1.99028 a29 1.87892 -0.00008 0.00000 0.00136 0.00136 1.88028 a30 1.99872 0.00001 0.00000 -0.00176 -0.00176 1.99696 a31 1.96018 0.00009 0.00000 0.00077 0.00077 1.96095 a32 1.91056 -0.00006 0.00000 -0.00802 -0.00802 1.90254 a33 1.89468 -0.00014 0.00000 0.00148 0.00148 1.89616 a34 2.05194 -0.00007 0.00000 0.00696 0.00696 2.05889 a35 1.98497 0.00014 0.00000 -0.00078 -0.00078 1.98419 a36 1.94768 0.00004 0.00000 0.00064 0.00064 1.94831 a37 1.91396 -0.00005 0.00000 0.00003 0.00003 1.91400 a38 1.90166 0.00002 0.00000 0.00015 0.00015 1.90181 a39 1.89908 -0.00004 0.00000 0.00000 0.00000 1.89908 a40 1.90259 0.00008 0.00000 -0.00011 -0.00011 1.90248 d1 0.00898 -0.00203 0.00000 -0.00004 -0.00004 0.00894 d2 -0.01660 -0.00069 0.00000 -0.00019 -0.00019 -0.01679 d3 0.02991 -0.00228 0.00000 0.00047 0.00047 0.03038 d4 3.24479 -0.00132 0.00000 0.00144 0.00144 3.24623 d6 4.82681 -0.00067 0.00000 -0.01378 -0.01378 4.81302 d7 2.74342 -0.00046 0.00000 -0.01182 -0.01182 2.73160 d8 0.65519 0.00018 0.00000 -0.01116 -0.01116 0.64403 d10 3.08265 -0.00029 0.00000 -0.00407 -0.00407 3.07858 d11 1.09679 -0.00130 0.00000 -0.00074 -0.00074 1.09605 d12 5.23147 0.00031 0.00000 -0.00240 -0.00240 5.22906 d13 3.12868 0.00046 0.00000 0.00279 0.00279 3.13147 d14 3.14123 0.00047 0.00000 0.00074 0.00074 3.14197 d15 3.16009 -0.00011 0.00000 0.00021 0.00021 3.16030 d16 3.11367 0.00001 0.00000 -0.00041 -0.00041 3.11326 d17 3.10877 0.00032 0.00000 -0.00010 -0.00010 3.10868 d18 8.08470 0.00072 0.00000 0.00114 0.00114 8.08585 d19 3.55460 0.00009 0.00000 -0.05081 -0.05081 3.50379 d20 1.48299 -0.00036 0.00000 -0.05371 -0.05371 1.42928 d21 5.61405 -0.00014 0.00000 -0.05340 -0.05340 5.56065 d22 3.11380 -0.00014 0.00000 0.00894 0.00894 3.12273 d23 1.05719 -0.00015 0.00000 0.00968 0.00968 1.06686 d24 5.16698 -0.00024 0.00000 0.00921 0.00921 5.17619 d25 3.03975 -0.00002 0.00000 -0.00900 -0.00900 3.03075 d26 0.97896 0.00008 0.00000 -0.00847 -0.00847 0.97049 d27 5.12641 -0.00010 0.00000 -0.00866 -0.00866 5.11775 d28 3.60537 0.00005 0.00000 0.01937 0.01937 3.62474 d29 1.52645 0.00013 0.00000 0.01928 0.01928 1.54573 d30 5.65198 0.00003 0.00000 0.02054 0.02054 5.67252 d31 3.42986 -0.00019 0.00000 -0.09459 -0.09459 3.33527 d32 1.40498 -0.00029 0.00000 -0.09082 -0.09082 1.31416 d33 5.57580 -0.00094 0.00000 -0.09935 -0.09935 5.47645 d34 1.05360 -0.00004 0.00000 0.01134 0.01134 1.06494 d35 -1.06890 -0.00002 0.00000 0.01137 0.01137 -1.05752 d36 3.14881 -0.00018 0.00000 0.01043 0.01043 3.15923 d37 -4.14083 0.00022 0.00000 -0.02692 -0.02692 -4.16775 d38 0.05866 -0.00036 0.00000 -0.02783 -0.02783 0.03082 d39 -2.03159 0.00007 0.00000 -0.02694 -0.02694 -2.05854 d5 10.06156 -0.00104 0.00000 0.00217 0.00217 10.06374 d9 6.02139 0.02399 0.00000 0.00000 0.00000 6.02139 Item Value Threshold Converged? Maximum Force 0.003261 0.002500 NO RMS Force 0.000658 0.001667 YES Maximum Displacement 0.099345 0.010000 NO RMS Displacement 0.018334 0.006667 NO Predicted change in Energy=-1.853396D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.367928( 1) 3 3 N 2 1.338829( 2) 1 121.604( 42) 4 4 C 3 1.346960( 3) 2 119.275( 43) 1 0.512( 82) 0 5 5 C 4 1.360891( 4) 3 121.287( 44) 2 -0.962( 83) 0 6 6 C 1 1.399563( 5) 2 121.256( 45) 3 1.741( 84) 0 7 7 C 6 1.532141( 6) 1 124.245( 46) 2 185.995( 85) 0 8 8 Si 7 1.969459( 7) 6 109.093( 47) 1 576.610( 86) 0 9 9 C 8 1.893388( 8) 7 109.606( 48) 6 275.766( 87) 0 10 10 C 8 1.879015( 9) 7 114.799( 49) 6 156.509( 88) 0 11 11 C 8 1.886880( 10) 7 108.825( 50) 6 36.900( 89) 0 12 12 Si 7 1.939317( 11) 6 115.952( 51) 1 345.000( 90) 0 13 13 C 12 1.884470( 12) 7 111.813( 52) 6 176.390( 91) 0 14 14 C 12 1.897854( 13) 7 110.566( 53) 6 62.799( 92) 0 15 15 C 12 1.883712( 14) 7 109.448( 54) 6 299.603( 93) 0 16 16 C 3 1.495585( 15) 2 121.128( 55) 1 179.420( 94) 0 17 17 H 1 1.063121( 16) 2 117.455( 56) 3 180.022( 95) 0 18 18 H 2 1.068796( 17) 1 121.401( 57) 6 181.072( 96) 0 19 19 H 4 1.069424( 18) 3 116.707( 58) 2 178.377( 97) 0 20 20 H 5 1.065596( 19) 4 117.975( 59) 3 178.114( 98) 0 21 21 H 7 1.094166( 20) 6 105.632( 60) 1 463.285( 99) 0 22 22 H 9 1.088201( 21) 8 108.764( 61) 7 200.752(100) 0 23 23 H 9 1.086677( 22) 8 114.805( 62) 7 81.892(101) 0 24 24 H 9 1.088384( 23) 8 111.896( 63) 7 318.602(102) 0 25 25 H 10 1.089439( 24) 8 106.708( 64) 7 178.919(103) 0 26 26 H 10 1.084853( 25) 8 113.515( 65) 7 61.127(104) 0 27 27 H 10 1.084470( 26) 8 113.817( 66) 7 296.574(105) 0 28 28 H 11 1.088387( 27) 8 108.928( 67) 7 173.649(106) 0 29 29 H 11 1.087622( 28) 8 111.749( 68) 7 55.605(107) 0 30 30 H 11 1.085572( 29) 8 114.035( 69) 7 293.225(108) 0 31 31 H 13 1.088517( 30) 12 107.732( 70) 7 207.682(109) 0 32 32 H 13 1.081847( 31) 12 114.417( 71) 7 88.564(110) 0 33 33 H 13 1.088260( 32) 12 112.354( 72) 7 325.011(111) 0 34 34 H 14 1.089304( 33) 12 109.007( 73) 7 191.097(112) 0 35 35 H 14 1.089066( 34) 12 108.642( 74) 7 75.296(113) 0 36 36 H 14 1.083345( 35) 12 117.966( 75) 7 313.777(114) 0 37 37 H 15 1.087269( 36) 12 113.686( 76) 7 61.016(115) 0 38 38 H 15 1.087854( 37) 12 111.630( 77) 7 -60.592(116) 0 39 39 H 15 1.088198( 38) 12 109.664( 78) 7 181.011(117) 0 40 40 H 16 1.079079( 39) 3 108.965( 79) 2 -238.795(118) 0 41 41 H 16 1.077629( 40) 3 108.809( 80) 2 1.766(119) 0 42 42 H 16 1.079380( 41) 3 109.004( 81) 2 -117.946(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.367928 3 7 0 1.140263 0.000000 2.069544 4 6 0 2.316938 0.010506 1.414086 5 6 0 2.368517 0.001572 0.054202 6 6 0 1.195879 -0.036339 -0.726174 7 6 0 1.283349 0.093349 -2.250308 8 14 0 2.712659 -1.086615 -2.916286 9 6 0 4.380908 -0.200992 -2.783875 10 6 0 2.536734 -1.599793 -4.715285 11 6 0 2.718230 -2.672838 -1.894436 12 14 0 -0.381856 -0.132753 -3.218253 13 6 0 -0.161934 0.157208 -5.067248 14 6 0 -1.623426 1.218361 -2.733647 15 6 0 -1.071036 -1.854305 -2.887101 16 6 0 1.127855 0.012960 3.565021 17 1 0 -0.943386 0.000357 -0.490152 18 1 0 -0.912196 0.010648 1.924804 19 1 0 3.201416 0.037142 2.014633 20 1 0 3.326885 0.041593 -0.409937 21 1 0 1.627580 1.114478 -2.440043 22 1 0 5.084164 -0.675458 -3.465414 23 1 0 4.839601 -0.237564 -1.799430 24 1 0 4.310245 0.844069 -3.079566 25 1 0 3.397015 -2.226481 -4.947781 26 1 0 2.553232 -0.764466 -5.407284 27 1 0 1.651303 -2.192580 -4.917005 28 1 0 3.429557 -3.371480 -2.330899 29 1 0 1.746340 -3.160980 -1.902696 30 1 0 3.006115 -2.529806 -0.857551 31 1 0 -1.114473 0.503690 -5.464097 32 1 0 0.117046 -0.724790 -5.628177 33 1 0 0.568656 0.935158 -5.280187 34 1 0 -2.603256 0.959579 -3.133082 35 1 0 -1.328169 2.150613 -3.213016 36 1 0 -1.751374 1.436573 -1.680248 37 1 0 -1.294093 -2.041421 -1.839539 38 1 0 -0.384418 -2.631257 -3.216237 39 1 0 -1.996503 -1.991399 -3.442881 40 1 0 1.649017 -0.859573 3.927631 41 1 0 0.105257 -0.010130 3.904207 42 1 0 1.607960 0.915002 3.912700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367928 0.000000 3 N 2.362882 1.338829 0.000000 4 C 2.714397 2.317422 1.346960 0.000000 5 C 2.369138 2.708459 2.360130 1.360891 0.000000 6 C 1.399563 2.411786 2.796507 2.416543 1.409079 7 C 2.592217 3.840226 4.323229 3.808274 2.548878 8 Si 4.128435 5.185918 5.339631 4.484684 3.182198 9 C 5.194489 6.039058 5.839336 4.682689 3.485029 10 C 5.588226 6.782318 7.109386 6.341179 5.033951 11 C 4.256962 5.017555 5.034598 4.278748 3.327455 12 Si 3.243546 4.603966 5.504114 5.363076 4.276863 13 C 5.072272 6.439133 7.256323 6.940751 5.714600 14 C 3.404812 4.576334 5.673889 5.847142 5.018793 15 C 3.594568 4.763491 5.735557 5.784125 4.891428 16 C 3.739198 2.469705 1.495585 2.457733 3.723604 17 H 1.063121 2.083852 3.300550 3.775703 3.356341 18 H 2.130043 1.068796 2.057584 3.269272 3.776548 19 H 3.782749 3.266294 2.062219 1.069424 2.130323 20 H 3.352304 3.772360 3.306186 2.085190 1.065596 21 H 3.137657 4.288558 4.670751 4.067958 2.829983 22 H 6.189835 7.047422 6.829813 5.651336 4.496754 23 H 5.168764 5.788811 5.358218 4.092927 3.098289 24 H 5.364177 6.250669 6.105290 4.986081 3.781614 25 H 6.401364 7.509002 7.700194 6.829643 5.571522 26 H 6.028443 7.280584 7.647473 6.869316 5.518039 27 H 5.631265 6.858177 7.340329 6.736421 5.481021 28 H 5.344327 6.067130 5.997637 5.167268 4.265208 29 H 4.081881 4.872216 5.112516 4.624386 3.770715 30 H 4.021447 4.515462 4.295253 3.476849 2.765085 31 H 5.599295 6.940628 7.879929 7.702416 6.544842 32 H 5.675861 7.034523 7.799179 7.414422 6.155173 33 H 5.392427 6.737606 7.431002 6.980312 5.706732 34 H 4.184965 5.287421 6.480898 6.766519 5.982899 35 H 4.088109 5.232037 6.214799 6.267131 5.381317 36 H 2.820334 3.797688 4.948357 5.306574 4.694789 37 H 3.037430 4.016207 5.037302 5.275985 4.601607 38 H 4.173185 5.299610 6.098167 5.976297 5.020579 39 H 4.450295 5.576341 6.647691 6.797317 5.937585 40 H 4.345620 3.163890 2.109546 2.742456 4.032705 41 H 3.905639 2.538482 2.106497 3.330565 4.465985 42 H 4.328047 3.146209 2.110260 2.750243 4.037426 6 7 8 9 10 6 C 0.000000 7 C 1.532141 0.000000 8 Si 2.863615 1.969459 0.000000 9 C 3.795478 3.156929 1.893388 0.000000 10 C 4.489463 3.242501 1.879015 3.014625 0.000000 11 C 3.260907 3.136451 1.886880 3.108959 3.023501 12 Si 2.951102 1.939317 3.252239 4.783019 3.593255 13 C 4.552586 3.166713 3.799607 5.097011 3.239404 14 C 3.681400 3.154142 4.914052 6.170018 5.401464 15 C 3.621258 3.121216 3.860899 5.698052 4.052534 16 C 4.292018 5.817964 6.762249 7.136989 8.552741 17 H 2.152559 2.839920 4.520431 5.800846 5.702935 18 H 3.387311 4.717925 6.146520 7.087552 7.653719 19 H 3.396999 4.676736 5.080913 4.947078 6.957955 20 H 2.155752 2.750579 2.816365 2.608715 4.674880 21 H 2.109051 1.094166 2.499803 3.070749 3.656576 22 H 4.799028 4.063710 2.468730 1.088201 2.984287 23 H 3.803824 3.599961 2.547967 1.086677 3.957407 24 H 4.001605 3.226972 2.511271 1.088384 3.434148 25 H 5.240580 4.138303 2.427882 3.123002 1.089439 26 H 4.928018 3.509266 2.516797 3.246564 1.084853 27 H 4.734960 3.531591 2.520419 3.995925 1.084470 28 H 4.322919 4.076487 2.465204 3.340996 3.101823 29 H 3.383873 3.305429 2.502824 4.059428 3.312504 30 H 3.084086 3.433459 2.531266 3.320265 3.995917 31 H 5.298799 4.030678 4.864910 6.154623 4.279799 32 H 5.066308 3.666008 3.771270 5.152178 2.730182 33 H 4.698537 3.224840 3.777875 4.696348 3.258592 34 H 4.606353 4.078645 5.700251 7.088542 5.955943 35 H 4.163887 3.461093 5.186133 6.189327 5.591049 36 H 3.430164 3.367308 5.274643 6.442399 6.067853 37 H 3.385247 3.371822 4.257358 6.040247 4.810425 38 H 3.928276 3.337356 3.473871 5.366700 3.441540 39 H 4.625371 4.065198 4.824121 6.656667 4.724680 40 H 4.747731 6.261686 6.929797 7.276075 8.719860 41 H 4.757160 6.267110 7.380819 7.940281 9.095864 42 H 4.753316 6.226007 7.201519 7.333403 9.034873 11 12 13 14 15 11 C 0.000000 12 Si 4.220790 0.000000 13 C 5.135295 1.884470 0.000000 14 C 5.890305 1.897854 2.950882 0.000000 15 C 4.001740 1.883712 3.102530 3.125694 0.000000 16 C 6.288758 6.950775 8.729286 6.978235 7.067651 17 H 4.746095 2.788471 4.645975 2.641829 3.033387 18 H 5.913348 5.172317 7.033716 4.864728 5.163111 19 H 4.781033 6.344431 7.840891 6.871721 6.771884 20 H 3.153147 4.655298 5.820290 5.593746 5.391890 21 H 3.978816 2.489785 3.319779 3.265890 4.036838 22 H 3.472052 5.498454 5.548041 7.008124 6.293696 23 H 3.231068 5.411807 5.987473 6.690530 6.223544 24 H 4.038277 4.794709 4.941968 5.955519 6.022993 25 H 3.159573 4.653475 4.285133 6.478747 4.934409 26 H 4.001152 3.715597 2.887427 5.340826 4.546910 27 H 3.241128 3.355948 2.971853 5.208208 3.412634 28 H 1.088387 5.079727 5.730450 6.838238 4.781894 29 H 1.087622 3.928113 4.966515 5.587883 3.257922 30 H 1.085572 4.774634 5.914231 6.245090 4.604186 31 H 6.125556 2.446549 1.088517 2.867952 3.493270 32 H 4.949937 2.531234 1.081847 3.896587 3.193875 33 H 5.394592 2.509079 1.088260 3.371987 4.024494 34 H 6.561015 2.476905 3.216342 1.089304 3.213433 35 H 6.432548 2.471699 2.961747 1.089066 4.026376 36 H 6.075401 2.589174 3.954095 1.083345 3.570607 37 H 4.062073 2.525083 4.066185 3.396185 1.087269 38 H 3.372732 2.498506 3.354292 4.072787 1.087854 39 H 5.009067 2.472267 3.258945 3.308287 1.088198 40 H 6.190929 7.464340 9.231535 7.707095 7.404644 41 H 6.895063 7.140151 8.976993 6.968403 7.134880 42 H 6.915788 7.477142 9.184022 7.396473 7.815586 16 17 18 19 20 16 C 0.000000 17 H 4.553529 0.000000 18 H 2.617657 2.415179 0.000000 19 H 2.589198 4.843004 4.114679 0.000000 20 H 4.542779 4.271223 4.839605 2.427817 0.000000 21 H 6.125673 3.413680 5.169216 4.845798 2.856581 22 H 8.096500 6.755758 8.092065 5.838103 3.596961 23 H 6.528182 5.934117 6.856726 4.160070 2.072904 24 H 7.414101 5.917563 7.280948 5.275556 2.955992 25 H 9.090214 6.608203 8.414658 7.323759 5.073569 26 H 9.118024 6.081898 8.146748 7.493168 5.120718 27 H 8.779703 5.580181 7.631257 7.444603 5.302148 28 H 7.177336 5.820676 6.957055 5.527604 3.917870 29 H 6.352351 4.384514 5.637091 5.262195 3.870779 30 H 5.436236 4.704813 5.435859 3.857045 2.629704 31 H 9.316320 5.002274 7.408094 8.647310 6.744163 32 H 9.277980 5.296193 7.658181 8.276861 6.174176 33 H 8.910716 5.109262 7.413470 7.807193 5.667948 34 H 7.725403 3.265020 5.416859 7.813071 6.589749 35 H 7.519534 3.490794 5.581189 7.232718 5.828786 36 H 6.150567 2.032705 3.966595 6.335668 5.417414 37 H 6.268619 2.472387 4.304312 6.275720 5.266512 38 H 7.433998 3.830062 5.804180 6.880448 5.365932 39 H 7.930307 3.714130 5.830605 7.804986 6.455251 40 H 1.079079 5.193923 3.365771 2.621756 4.737281 41 H 1.077629 4.517760 2.225687 3.627524 5.384551 42 H 1.079380 5.170208 3.334783 2.629145 4.733153 21 22 23 24 25 21 H 0.000000 22 H 4.025324 0.000000 23 H 3.543371 1.739846 0.000000 24 H 2.771065 1.748368 1.757525 0.000000 25 H 4.536701 2.729387 3.993614 3.708435 0.000000 26 H 3.632049 3.191300 4.303686 3.330578 1.749457 27 H 4.131893 4.024091 4.868943 4.434793 1.746312 28 H 4.835583 3.360563 3.477372 4.371152 2.856598 29 H 4.310730 4.445332 4.257381 4.898883 3.587555 30 H 4.205407 3.815474 3.082723 4.245131 4.120047 31 H 4.127568 6.618779 7.030664 5.935437 5.298486 32 H 3.978545 5.417771 6.099116 5.151665 3.670996 33 H 3.036428 5.126139 5.633109 4.341719 4.255123 34 H 4.290020 7.866398 7.655579 6.914673 7.031882 35 H 3.226067 7.012018 6.763356 5.789350 6.670512 36 H 3.478270 7.373742 6.801315 6.249190 7.113413 37 H 4.342405 6.722461 6.393567 6.424354 5.630445 38 H 4.322169 5.813143 5.918402 5.842639 4.178675 39 H 4.877103 7.201948 7.246322 6.924373 5.604465 40 H 6.666680 8.154216 6.585283 7.686699 9.148599 41 H 6.620553 8.918715 7.416010 8.196625 9.700802 42 H 6.355905 8.309640 6.663358 7.496610 9.569627 26 27 28 29 30 26 H 0.000000 27 H 1.758795 0.000000 28 H 4.126574 3.352601 0.000000 29 H 4.321630 3.167473 1.749539 0.000000 30 H 4.901184 4.292832 1.748850 1.754350 0.000000 31 H 3.881174 3.901116 6.744041 5.856418 6.884883 32 H 2.446502 2.239223 5.371195 4.740130 5.862054 33 H 2.615993 3.329680 5.952326 5.438082 6.124287 34 H 5.893531 5.587465 7.469699 6.116522 6.987052 35 H 5.327079 5.535717 7.342179 6.275553 6.800040 36 H 6.104507 5.935113 7.098082 5.781088 6.248415 37 H 5.400123 4.262512 4.931872 3.240622 4.437860 38 H 4.112832 2.688719 3.984741 2.558540 4.131514 39 H 5.105324 3.939544 5.708174 4.212952 5.656854 40 H 9.379088 8.944524 6.974898 6.268865 5.246842 41 H 9.657405 9.217762 7.824717 6.807433 6.118666 42 H 9.517156 9.360697 7.789395 7.102930 6.047878 31 32 33 34 35 31 H 0.000000 32 H 1.747205 0.000000 33 H 1.747258 1.755128 0.000000 34 H 2.803202 4.057419 3.830364 0.000000 35 H 2.797389 4.023629 3.057527 1.746654 0.000000 36 H 3.948851 4.873257 4.312020 1.750415 1.743081 37 H 4.432525 4.251895 4.916087 3.520392 4.411434 38 H 3.926034 3.115050 4.229368 4.221878 4.874110 39 H 3.329978 3.293464 4.303541 3.028596 4.201877 40 H 9.884327 9.678769 9.443101 8.440664 8.301427 41 H 9.461336 9.559144 9.244534 7.602619 7.574852 42 H 9.772673 9.794901 9.251472 8.208494 7.805345 36 37 38 39 40 36 H 0.000000 37 H 3.511541 0.000000 38 H 4.557967 1.752345 0.000000 39 H 3.862377 1.751168 1.749172 0.000000 40 H 6.948615 6.581710 7.636005 8.300319 0.000000 41 H 6.060212 6.250995 7.603342 7.894462 1.762185 42 H 6.545092 7.088766 8.207757 8.691599 1.775112 41 42 41 H 0.000000 42 H 1.764669 0.000000 Interatomic angles: C1-C2-N3=121.6044 C2-N3-C4=119.275 N3-C4-C5=121.2865 C2-C1-C6=121.2557 C1-C6-C7=124.2448 C6-C7-Si8=109.0931 C7-Si8-C9=109.6062 C7-Si8-C10=114.7988 C9-Si8-C10=106.0928 C7-Si8-C11=108.8251 C9-Si8-C11=110.655 C10-Si8-C11=106.8087 C6-C7-Si12=115.9521 Si8-C7-Si12=112.6145 C7-Si12-C13=111.8127 C7-Si12-C14=110.5657 C13-Si12-C14=102.553 C7-Si12-C15=109.4484 C13-Si12-C15=110.843 C14-Si12-C15=111.4936 C2-N3-C16=121.1277 C4-N3-C16=119.5884 C2-C1-H17=117.4549 C6-C1-H17=121.2666 C1-C2-H18=121.4014 N3-C2-H18=116.991 N3-C4-H19=116.7071 C5-C4-H19=122.0029 C4-C5-H20=117.9749 C6-C7-H21=105.6319 Si8-C7-H21=105.794 Si12-C7-H21=107.0014 Si8-C9-H22=108.764 Si8-C9-H23=114.8047 H22-C9-H23=106.2552 Si8-C9-H24=111.8959 H22-C9-H24=106.8855 H23-C9-H24=107.8087 Si8-C10-H25=106.7079 Si8-C10-H26=113.5153 H25-C10-H26=107.1451 Si8-C10-H27=113.8169 H25-C10-H27=106.8936 H26-C10-H27=108.34 Si8-C11-H28=108.928 Si8-C11-H29=111.7495 H28-C11-H29=107.03 Si8-C11-H30=114.0345 H28-C11-H30=107.115 H29-C11-H30=107.6597 Si12-C13-H31=107.7322 Si12-C13-H32=114.4174 H31-C13-H32=107.2257 Si12-C13-H33=112.3539 H31-C13-H33=106.7738 H32-C13-H33=107.9525 Si12-C14-H34=109.0074 Si12-C14-H35=108.642 H34-C14-H35=106.6079 Si12-C14-H36=117.966 H34-C14-H36=107.3476 H35-C14-H36=106.7141 Si12-C15-H37=113.6856 Si12-C15-H38=111.6302 H37-C15-H38=107.3423 Si12-C15-H39=109.6639 H37-C15-H39=107.2131 H38-C15-H39=106.9944 N3-C16-H40=108.9655 N3-C16-H41=108.8091 H40-C16-H41=109.5854 N3-C16-H42=109.0043 H40-C16-H42=110.6512 H41-C16-H42=109.7919 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.587375 -1.234399 0.082877 2 6 0 -2.945866 -1.235398 0.243272 3 7 0 -3.680002 -0.139118 0.015942 4 6 0 -3.068801 0.990304 -0.390433 5 6 0 -1.718982 1.043353 -0.555355 6 6 0 -0.901301 -0.073642 -0.292254 7 6 0 0.594853 -0.023862 -0.618602 8 14 0 1.342253 1.674144 0.042411 9 6 0 1.056387 3.036495 -1.241020 10 6 0 3.192381 1.646585 0.369459 11 6 0 0.505854 2.112562 1.675979 12 14 0 1.636136 -1.563042 -0.063983 13 6 0 3.432525 -1.429453 -0.617486 14 6 0 1.043435 -3.127139 -0.960730 15 6 0 1.523671 -1.755375 1.806507 16 6 0 -5.166216 -0.155690 0.182281 17 1 0 -1.069735 -2.141560 0.281205 18 1 0 -3.470211 -2.116137 0.546070 19 1 0 -3.697184 1.833340 -0.585609 20 1 0 -1.293952 1.954579 -0.908217 21 1 0 0.657036 0.028123 -1.709761 22 1 0 1.763600 3.843196 -1.058636 23 1 0 0.067822 3.486983 -1.215196 24 1 0 1.234695 2.682936 -2.254816 25 1 0 3.465643 2.645628 0.707273 26 1 0 3.785021 1.434512 -0.514119 27 1 0 3.488460 0.957174 1.152482 28 1 0 0.994658 2.988155 2.099055 29 1 0 0.600860 1.311227 2.405197 30 1 0 -0.549414 2.349597 1.582759 31 1 0 3.818836 -2.440146 -0.736373 32 1 0 4.079744 -0.919488 0.083538 33 1 0 3.532471 -0.939316 -1.583968 34 1 0 1.501354 -3.998551 -0.494322 35 1 0 1.404866 -3.097742 -1.987652 36 1 0 -0.023072 -3.310656 -1.010925 37 1 0 0.511709 -1.919520 2.168646 38 1 0 1.915513 -0.882211 2.323683 39 1 0 2.121374 -2.607661 2.123577 40 1 0 -5.445165 0.583963 0.916796 41 1 0 -5.466957 -1.133235 0.521758 42 1 0 -5.628784 0.059166 -0.768997 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5664789 0.3064790 0.2302399 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1424.1442945706 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65706748 A.U. after 10 cycles Convg = 0.6644D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001067914 -0.011805785 -0.001289674 2 6 -0.000048193 -0.000090533 -0.000069418 3 7 -0.000236661 0.000456664 0.000060242 4 6 -0.000050860 -0.000113815 -0.000076066 5 6 0.000280002 -0.000142279 0.000182803 6 6 0.001916363 0.021998687 0.001851588 7 6 0.000626174 -0.016714950 -0.001389122 8 14 -0.000113267 -0.000082237 0.000197759 9 6 -0.000001248 0.000018584 -0.000265253 10 6 0.000067957 -0.000103482 -0.000017071 11 6 0.000227750 0.000014115 0.000108040 12 14 -0.001718376 0.006777842 0.000670386 13 6 0.000122803 0.000129649 0.000000042 14 6 0.000225697 0.000158578 -0.000195208 15 6 -0.000057971 -0.000108267 -0.000220330 16 6 0.000145024 -0.000300409 -0.000006320 17 1 -0.000110228 0.000326476 -0.000226532 18 1 0.000020725 0.000069158 -0.000038909 19 1 0.000017385 -0.000014613 0.000014010 20 1 -0.000188697 -0.000231972 0.000348732 21 1 0.000469236 -0.000011570 -0.000021238 22 1 -0.000030852 0.000017171 -0.000036496 23 1 -0.000139974 0.000154926 0.000174929 24 1 0.000076356 -0.000042706 -0.000038559 25 1 0.000017014 0.000060090 -0.000040230 26 1 -0.000074969 -0.000044725 0.000035102 27 1 0.000075511 -0.000076211 0.000026858 28 1 -0.000020270 0.000013650 -0.000004584 29 1 -0.000058928 -0.000009490 -0.000066444 30 1 0.000013891 -0.000115642 -0.000101924 31 1 0.000026897 -0.000000130 0.000042248 32 1 -0.000062610 0.000043891 0.000017026 33 1 0.000010872 -0.000035237 -0.000060353 34 1 0.000035477 0.000050661 -0.000052305 35 1 0.000098827 0.000036964 0.000089539 36 1 -0.000342348 -0.000476994 0.000233984 37 1 0.000012475 -0.000032801 0.000007220 38 1 -0.000175368 0.000098341 0.000057621 39 1 -0.000032874 0.000037179 0.000077012 40 1 0.000121977 -0.000003669 0.000033716 41 1 -0.000000829 0.000162513 -0.000020526 42 1 -0.000075976 -0.000067623 0.000007707 ------------------------------------------------------------------- Cartesian Forces: Max 0.021998687 RMS 0.002769652 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000436( 1) 3 N 2 0.000295( 2) 1 0.002538( 42) 4 C 3 -0.000182( 3) 2 0.001876( 43) 1 -0.002316( 82) 0 5 C 4 -0.000525( 4) 3 0.000735( 44) 2 -0.000794( 83) 0 6 C 1 0.000155( 5) 2 0.002925( 45) 3 -0.002765( 84) 0 7 C 6 -0.000141( 6) 1 -0.003475( 46) 2 -0.001599( 85) 0 8 Si 7 0.000155( 7) 6 -0.000125( 47) 1 -0.001125( 86) 0 9 C 8 -0.000027( 8) 7 -0.000426( 48) 6 -0.000757( 87) 0 10 C 8 0.000032( 9) 7 0.000551( 49) 6 -0.000527( 88) 0 11 C 8 0.000047( 10) 7 0.000789( 50) 6 0.000174( 89) 0 12 Si 7 0.000482( 11) 6 -0.000357( 51) 1 0.023548( 90) 0 13 C 12 0.000034( 12) 7 -0.000253( 52) 6 -0.000268( 91) 0 14 C 12 -0.000156( 13) 7 0.000195( 53) 6 -0.001645( 92) 0 15 C 12 0.000084( 14) 7 0.000960( 54) 6 0.000232( 93) 0 16 C 3 0.000011( 15) 2 0.000494( 55) 1 0.000394( 94) 0 17 H 1 0.000202( 16) 2 0.000302( 56) 3 0.000582( 95) 0 18 H 2 -0.000037( 17) 1 -0.000046( 57) 6 -0.000120( 96) 0 19 H 4 0.000022( 18) 3 -0.000004( 58) 2 0.000027( 97) 0 20 H 5 -0.000330( 19) 4 -0.000454( 59) 3 0.000402( 98) 0 21 H 7 0.000141( 20) 6 0.000019( 60) 1 0.000893( 99) 0 22 H 9 -0.000005( 21) 8 -0.000044( 61) 7 0.000089( 100) 0 23 H 9 0.000094( 22) 8 -0.000177( 62) 7 -0.000449( 101) 0 24 H 9 -0.000035( 23) 8 0.000128( 63) 7 -0.000121( 102) 0 25 H 10 -0.000013( 24) 8 0.000052( 64) 7 -0.000136( 103) 0 26 H 10 -0.000058( 25) 8 0.000020( 65) 7 -0.000138( 104) 0 27 H 10 -0.000025( 26) 8 -0.000004( 66) 7 -0.000202( 105) 0 28 H 11 -0.000020( 27) 8 -0.000016( 67) 7 -0.000024( 106) 0 29 H 11 0.000057( 28) 8 -0.000109( 68) 7 0.000082( 107) 0 30 H 11 -0.000109( 29) 8 0.000194( 69) 7 -0.000105( 108) 0 31 H 13 -0.000039( 30) 12 -0.000057( 70) 7 0.000029( 109) 0 32 H 13 -0.000061( 31) 12 0.000018( 71) 7 0.000091( 110) 0 33 H 13 -0.000006( 32) 12 0.000128( 72) 7 0.000064( 111) 0 34 H 14 -0.000025( 33) 12 0.000016( 73) 7 -0.000149( 112) 0 35 H 14 0.000019( 34) 12 -0.000047( 74) 7 -0.000264( 113) 0 36 H 14 0.000172( 35) 12 -0.000316( 75) 7 -0.001064( 114) 0 37 H 15 0.000010( 36) 12 0.000051( 76) 7 -0.000045( 115) 0 38 H 15 -0.000198( 37) 12 0.000127( 77) 7 -0.000046( 116) 0 39 H 15 -0.000016( 38) 12 -0.000007( 78) 7 -0.000175( 117) 0 40 H 16 0.000073( 39) 3 0.000019( 79) 2 0.000198( 118) 0 41 H 16 -0.000009( 40) 3 -0.000035( 80) 2 -0.000314( 119) 0 42 H 16 -0.000088( 41) 3 0.000078( 81) 2 0.000067( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.023547537 RMS 0.002262512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 52 out of a maximum of 130 on scan point 19 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 47 48 49 50 51 52 Trust test= 9.65D-01 RLast= 2.01D-01 DXMaxT set to 2.83D-01 Eigenvalues --- -0.00030 0.00068 0.00350 0.00514 0.00675 Eigenvalues --- 0.01022 0.01644 0.02903 0.03655 0.04195 Eigenvalues --- 0.05519 0.07251 0.07773 0.07850 0.07932 Eigenvalues --- 0.08199 0.08282 0.08321 0.08415 0.08561 Eigenvalues --- 0.09036 0.09223 0.09433 0.09649 0.10066 Eigenvalues --- 0.10567 0.11715 0.13117 0.13942 0.15893 Eigenvalues --- 0.17165 0.17794 0.18314 0.18469 0.18757 Eigenvalues --- 0.18936 0.19589 0.19828 0.20026 0.20173 Eigenvalues --- 0.20672 0.21775 0.22036 0.22668 0.23268 Eigenvalues --- 0.23390 0.24507 0.26842 0.28435 0.29504 Eigenvalues --- 0.30032 0.30204 0.30371 0.30726 0.31225 Eigenvalues --- 0.31712 0.31758 0.31955 0.32402 0.32612 Eigenvalues --- 0.33134 0.33324 0.33381 0.33722 0.33926 Eigenvalues --- 0.34146 0.34256 0.34724 0.35118 0.35161 Eigenvalues --- 0.35597 0.36405 0.36618 0.37402 0.37619 Eigenvalues --- 0.38122 0.38379 0.38413 0.38425 0.38461 Eigenvalues --- 0.38491 0.38516 0.38543 0.38607 0.38641 Eigenvalues --- 0.38701 0.38849 0.39139 0.39289 0.39299 Eigenvalues --- 0.39520 0.40018 0.40202 0.40625 0.40822 Eigenvalues --- 0.41170 0.41246 0.41297 0.41325 0.41611 Eigenvalues --- 0.43181 0.44071 0.46168 0.47274 0.49123 Eigenvalues --- 0.51343 0.51787 0.53962 0.56282 0.57948 Eigenvalues --- 0.61623 0.68804 0.73872 0.78788 0.83822 Eigenvalues --- 1.15406 2.15391 3.50373 24.157631000.00000 RFO step: Lambda=-1.11514771D-03. Skip linear search -- no minimum in search direction. Maximum step size ( 0.283) exceeded in Quadratic search. -- Step size scaled by 0.252 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.58501 0.00044 0.00000 0.00005 0.00005 2.58506 r2 2.53002 0.00029 0.00000 -0.00022 -0.00022 2.52980 r3 2.54538 -0.00018 0.00000 0.00036 0.00036 2.54575 r4 2.57171 -0.00053 0.00000 -0.00035 -0.00035 2.57137 r5 2.64479 0.00015 0.00000 -0.00066 -0.00066 2.64413 r6 2.89533 -0.00014 0.00000 -0.00143 -0.00143 2.89390 r7 3.72174 0.00016 0.00000 0.00174 0.00174 3.72348 r8 3.57798 -0.00003 0.00000 -0.00258 -0.00258 3.57540 r9 3.55082 0.00003 0.00000 0.00048 0.00048 3.55130 r10 3.56569 0.00005 0.00000 0.00050 0.00050 3.56619 r11 3.66478 0.00048 0.00000 0.00041 0.00041 3.66519 r12 3.56113 0.00003 0.00000 0.00105 0.00105 3.56218 r13 3.58642 -0.00016 0.00000 -0.00248 -0.00248 3.58394 r14 3.55970 0.00008 0.00000 -0.00046 -0.00046 3.55924 r15 2.82625 0.00001 0.00000 -0.00010 -0.00010 2.82614 r16 2.00901 0.00020 0.00000 -0.00031 -0.00031 2.00870 r17 2.01973 -0.00004 0.00000 -0.00005 -0.00005 2.01968 r18 2.02092 0.00002 0.00000 0.00004 0.00004 2.02096 r19 2.01369 -0.00033 0.00000 -0.00021 -0.00021 2.01348 r20 2.06767 0.00014 0.00000 -0.00014 -0.00014 2.06753 r21 2.05640 0.00000 0.00000 0.00028 0.00028 2.05668 r22 2.05352 0.00009 0.00000 -0.00050 -0.00050 2.05302 r23 2.05675 -0.00004 0.00000 0.00015 0.00015 2.05690 r24 2.05874 -0.00001 0.00000 0.00004 0.00004 2.05878 r25 2.05007 -0.00006 0.00000 -0.00031 -0.00031 2.04976 r26 2.04935 -0.00002 0.00000 0.00015 0.00015 2.04950 r27 2.05675 -0.00002 0.00000 -0.00008 -0.00008 2.05667 r28 2.05531 0.00006 0.00000 0.00039 0.00039 2.05570 r29 2.05143 -0.00011 0.00000 -0.00042 -0.00042 2.05102 r30 2.05700 -0.00004 0.00000 -0.00047 -0.00047 2.05653 r31 2.04439 -0.00006 0.00000 0.00044 0.00044 2.04483 r32 2.05651 -0.00001 0.00000 -0.00004 -0.00004 2.05647 r33 2.05849 -0.00002 0.00000 0.00011 0.00011 2.05860 r34 2.05804 0.00002 0.00000 0.00038 0.00038 2.05842 r35 2.04722 0.00017 0.00000 -0.00028 -0.00028 2.04694 r36 2.05464 0.00001 0.00000 0.00029 0.00029 2.05493 r37 2.05575 -0.00020 0.00000 -0.00016 -0.00016 2.05559 r38 2.05640 -0.00002 0.00000 -0.00007 -0.00007 2.05633 r39 2.03916 0.00007 0.00000 0.00021 0.00021 2.03938 r40 2.03642 -0.00001 0.00000 -0.00004 -0.00004 2.03638 r41 2.03973 -0.00009 0.00000 -0.00016 -0.00016 2.03957 a1 2.12240 0.00254 0.00000 -0.00026 -0.00026 2.12214 a2 2.08174 0.00188 0.00000 -0.00001 -0.00001 2.08173 a3 2.11685 0.00073 0.00000 0.00008 0.00008 2.11693 a4 2.11631 0.00292 0.00000 0.00033 0.00033 2.11664 a5 2.16848 -0.00347 0.00000 -0.00174 -0.00174 2.16674 a6 1.90403 -0.00013 0.00000 -0.00047 -0.00047 1.90356 a7 1.91299 -0.00043 0.00000 -0.00074 -0.00074 1.91225 a8 2.00362 0.00055 0.00000 0.00183 0.00183 2.00545 a9 1.89936 0.00079 0.00000 0.00108 0.00108 1.90043 a10 2.02375 -0.00036 0.00000 0.00366 0.00366 2.02741 a11 1.95150 -0.00025 0.00000 -0.00776 -0.00776 1.94374 a12 1.92974 0.00019 0.00000 0.00761 0.00761 1.93735 a13 1.91024 0.00096 0.00000 -0.00035 -0.00035 1.90989 a14 2.11408 0.00049 0.00000 0.00091 0.00091 2.11499 a15 2.04997 0.00030 0.00000 0.00115 0.00115 2.05113 a16 2.11885 -0.00005 0.00000 0.00007 0.00007 2.11892 a17 2.03692 0.00000 0.00000 -0.00018 -0.00018 2.03675 a18 2.05905 -0.00045 0.00000 0.00022 0.00022 2.05927 a19 1.84362 0.00002 0.00000 0.00054 0.00054 1.84417 a20 1.89829 -0.00004 0.00000 -0.00067 -0.00067 1.89762 a21 2.00372 -0.00018 0.00000 0.00680 0.00680 2.01052 a22 1.95295 0.00013 0.00000 -0.00559 -0.00559 1.94737 a23 1.86240 0.00005 0.00000 -0.00067 -0.00067 1.86174 a24 1.98122 0.00002 0.00000 -0.00039 -0.00039 1.98083 a25 1.98648 0.00000 0.00000 0.00136 0.00136 1.98784 a26 1.90115 -0.00002 0.00000 -0.00097 -0.00097 1.90018 a27 1.95040 -0.00011 0.00000 -0.00136 -0.00136 1.94904 a28 1.99028 0.00019 0.00000 0.00247 0.00247 1.99274 a29 1.88028 -0.00006 0.00000 0.00318 0.00318 1.88346 a30 1.99696 0.00002 0.00000 -0.00323 -0.00323 1.99373 a31 1.96095 0.00013 0.00000 0.00078 0.00078 1.96173 a32 1.90254 0.00002 0.00000 -0.01058 -0.01058 1.89196 a33 1.89616 -0.00005 0.00000 0.00452 0.00452 1.90068 a34 2.05889 -0.00032 0.00000 0.00641 0.00641 2.06531 a35 1.98419 0.00005 0.00000 -0.00276 -0.00276 1.98143 a36 1.94831 0.00013 0.00000 0.00142 0.00142 1.94973 a37 1.91400 -0.00001 0.00000 0.00098 0.00098 1.91498 a38 1.90181 0.00002 0.00000 0.00032 0.00032 1.90212 a39 1.89908 -0.00003 0.00000 -0.00003 -0.00003 1.89905 a40 1.90248 0.00008 0.00000 -0.00020 -0.00020 1.90228 d1 0.00894 -0.00232 0.00000 0.00003 0.00003 0.00897 d2 -0.01679 -0.00079 0.00000 -0.00002 -0.00002 -0.01682 d3 0.03038 -0.00276 0.00000 -0.00008 -0.00008 0.03030 d4 3.24623 -0.00160 0.00000 0.00055 0.00055 3.24678 d6 4.81302 -0.00076 0.00000 -0.02513 -0.02513 4.78790 d7 2.73160 -0.00053 0.00000 -0.02215 -0.02215 2.70945 d8 0.64403 0.00017 0.00000 -0.02032 -0.02032 0.62372 d10 3.07858 -0.00027 0.00000 -0.01135 -0.01135 3.06723 d11 1.09605 -0.00165 0.00000 -0.00904 -0.00904 1.08701 d12 5.22906 0.00023 0.00000 -0.00838 -0.00838 5.22068 d13 3.13147 0.00039 0.00000 0.00544 0.00544 3.13691 d14 3.14197 0.00058 0.00000 0.00244 0.00244 3.14441 d15 3.16030 -0.00012 0.00000 -0.00052 -0.00052 3.15978 d16 3.11326 0.00003 0.00000 -0.00009 -0.00009 3.11317 d17 3.10868 0.00040 0.00000 0.00074 0.00074 3.10942 d18 8.08585 0.00089 0.00000 0.00381 0.00381 8.08966 d19 3.50379 0.00009 0.00000 -0.07508 -0.07508 3.42871 d20 1.42928 -0.00045 0.00000 -0.08046 -0.08046 1.34882 d21 5.56065 -0.00012 0.00000 -0.07854 -0.07854 5.48211 d22 3.12273 -0.00014 0.00000 0.01534 0.01534 3.13808 d23 1.06686 -0.00014 0.00000 0.01644 0.01644 1.08331 d24 5.17619 -0.00020 0.00000 0.01568 0.01568 5.19187 d25 3.03075 -0.00002 0.00000 -0.01495 -0.01495 3.01580 d26 0.97049 0.00008 0.00000 -0.01311 -0.01311 0.95738 d27 5.11775 -0.00011 0.00000 -0.01418 -0.01418 5.10357 d28 3.62474 0.00003 0.00000 0.03112 0.03112 3.65585 d29 1.54573 0.00009 0.00000 0.03058 0.03058 1.57632 d30 5.67252 0.00006 0.00000 0.03359 0.03359 5.70610 d31 3.33527 -0.00015 0.00000 -0.12116 -0.12116 3.21411 d32 1.31416 -0.00026 0.00000 -0.11814 -0.11814 1.19602 d33 5.47645 -0.00106 0.00000 -0.13090 -0.13090 5.34555 d34 1.06494 -0.00004 0.00000 0.01095 0.01095 1.07588 d35 -1.05752 -0.00005 0.00000 0.01189 0.01189 -1.04563 d36 3.15923 -0.00017 0.00000 0.00934 0.00934 3.16857 d37 -4.16775 0.00020 0.00000 -0.05594 -0.05594 -4.22369 d38 0.03082 -0.00031 0.00000 -0.05762 -0.05762 -0.02679 d39 -2.05854 0.00007 0.00000 -0.05572 -0.05572 -2.11426 d5 10.06374 -0.00113 0.00000 0.00366 0.00366 10.06740 d9 6.02139 0.02355 0.00000 0.00000 0.00000 6.02139 Item Value Threshold Converged? Maximum Force 0.003475 0.002500 NO RMS Force 0.000709 0.001667 YES Maximum Displacement 0.130901 0.010000 NO RMS Displacement 0.025928 0.006667 NO Predicted change in Energy=-2.906302D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.367956( 1) 3 3 N 2 1.338715( 2) 1 121.590( 42) 4 4 C 3 1.347151( 3) 2 119.274( 43) 1 0.514( 82) 0 5 5 C 4 1.360708( 4) 3 121.291( 44) 2 -0.964( 83) 0 6 6 C 1 1.399215( 5) 2 121.275( 45) 3 1.736( 84) 0 7 7 C 6 1.531383( 6) 1 124.145( 46) 2 186.027( 85) 0 8 8 Si 7 1.970380( 7) 6 109.066( 47) 1 576.819( 86) 0 9 9 C 8 1.892020( 8) 7 109.564( 48) 6 274.326( 87) 0 10 10 C 8 1.879269( 9) 7 114.904( 49) 6 155.240( 88) 0 11 11 C 8 1.887147( 10) 7 108.887( 50) 6 35.736( 89) 0 12 12 Si 7 1.939533( 11) 6 116.162( 51) 1 345.000( 90) 0 13 13 C 12 1.885027( 12) 7 111.368( 52) 6 175.739( 91) 0 14 14 C 12 1.896541( 13) 7 111.002( 53) 6 62.281( 92) 0 15 15 C 12 1.883468( 14) 7 109.429( 54) 6 299.123( 93) 0 16 16 C 3 1.495531( 15) 2 121.180( 55) 1 179.732( 94) 0 17 17 H 1 1.062956( 16) 2 117.521( 56) 3 180.161( 95) 0 18 18 H 2 1.068768( 17) 1 121.405( 57) 6 181.042( 96) 0 19 19 H 4 1.069444( 18) 3 116.697( 58) 2 178.371( 97) 0 20 20 H 5 1.065487( 19) 4 117.987( 59) 3 178.157( 98) 0 21 21 H 7 1.094089( 20) 6 105.663( 60) 1 463.503( 99) 0 22 22 H 9 1.088348( 21) 8 108.725( 61) 7 196.450(100) 0 23 23 H 9 1.086411( 22) 8 115.194( 62) 7 77.281(101) 0 24 24 H 9 1.088464( 23) 8 111.576( 63) 7 314.102(102) 0 25 25 H 10 1.089459( 24) 8 106.670( 64) 7 179.799(103) 0 26 26 H 10 1.084688( 25) 8 113.493( 65) 7 62.069(104) 0 27 27 H 10 1.084548( 26) 8 113.895( 66) 7 297.473(105) 0 28 28 H 11 1.088342( 27) 8 108.872( 67) 7 172.793(106) 0 29 29 H 11 1.087828( 28) 8 111.672( 68) 7 54.854(107) 0 30 30 H 11 1.085352( 29) 8 114.176( 69) 7 292.413(108) 0 31 31 H 13 1.088268( 30) 12 107.915( 70) 7 209.465(109) 0 32 32 H 13 1.082080( 31) 12 114.232( 71) 7 90.316(110) 0 33 33 H 13 1.088239( 32) 12 112.399( 72) 7 326.936(111) 0 34 34 H 14 1.089365( 33) 12 108.401( 73) 7 184.155(112) 0 35 35 H 14 1.089268( 34) 12 108.901( 74) 7 68.527(113) 0 36 36 H 14 1.083195( 35) 12 118.333( 75) 7 306.277(114) 0 37 37 H 15 1.087424( 36) 12 113.528( 76) 7 61.644(115) 0 38 38 H 15 1.087772( 37) 12 111.711( 77) 7 -59.910(116) 0 39 39 H 15 1.088163( 38) 12 109.720( 78) 7 181.546(117) 0 40 40 H 16 1.079192( 39) 3 108.984( 79) 2 -242.000(118) 0 41 41 H 16 1.077606( 40) 3 108.807( 80) 2 -1.535(119) 0 42 42 H 16 1.079296( 41) 3 108.993( 81) 2 -121.138(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.367956 3 7 0 1.140346 0.000000 2.069218 4 6 0 2.317013 0.010538 1.413351 5 6 0 2.368324 0.001609 0.053640 6 6 0 1.195345 -0.036226 -0.726390 7 6 0 1.279663 0.094353 -2.249864 8 14 0 2.703875 -1.091156 -2.919628 9 6 0 4.367916 -0.195136 -2.830989 10 6 0 2.505382 -1.634776 -4.707568 11 6 0 2.730628 -2.663605 -1.876550 12 14 0 -0.384295 -0.130006 -3.220789 13 6 0 -0.151289 0.184356 -5.064755 14 6 0 -1.640533 1.204878 -2.734148 15 6 0 -1.066389 -1.856861 -2.904291 16 6 0 1.129660 0.005990 3.564698 17 1 0 -0.942671 0.002653 -0.491162 18 1 0 -0.912129 0.011044 1.924881 19 1 0 3.201559 0.037261 2.013829 20 1 0 3.326436 0.040945 -0.410836 21 1 0 1.627319 1.114140 -2.440130 22 1 0 5.083415 -0.724155 -3.457648 23 1 0 4.811423 -0.140206 -1.840750 24 1 0 4.297324 0.819504 -3.218643 25 1 0 3.357179 -2.274400 -4.936135 26 1 0 2.524929 -0.812186 -5.414330 27 1 0 1.612150 -2.221698 -4.891699 28 1 0 3.427089 -3.370599 -2.323304 29 1 0 1.756569 -3.147417 -1.854124 30 1 0 3.046099 -2.510350 -0.849428 31 1 0 -1.091629 0.562232 -5.461361 32 1 0 0.106681 -0.697385 -5.636491 33 1 0 0.601631 0.944420 -5.263946 34 1 0 -2.579442 0.996339 -3.245692 35 1 0 -1.292060 2.168670 -3.103171 36 1 0 -1.871739 1.334815 -1.683924 37 1 0 -1.298391 -2.047114 -1.859078 38 1 0 -0.372319 -2.629268 -3.228177 39 1 0 -1.986072 -1.997505 -3.468651 40 1 0 1.604027 -0.894797 3.922767 41 1 0 0.107570 0.037179 3.904688 42 1 0 1.657001 0.879611 3.916235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367956 0.000000 3 N 2.362636 1.338715 0.000000 4 C 2.714078 2.317481 1.347151 0.000000 5 C 2.368932 2.708577 2.360187 1.360708 0.000000 6 C 1.399215 2.411731 2.796383 2.416365 1.409170 7 C 2.590044 3.838628 4.322358 3.808184 2.549494 8 Si 4.126232 5.185069 5.340770 4.487550 3.185445 9 C 5.208768 6.062005 5.870887 4.718361 3.515418 10 C 5.577690 6.772107 7.103565 6.340993 5.036432 11 C 4.251183 5.007788 5.019249 4.259761 3.310628 12 Si 3.246239 4.606644 5.506869 5.365825 4.279734 13 C 5.070367 6.437130 7.252301 6.934593 5.707873 14 C 3.408613 4.579338 5.679554 5.855797 5.028972 15 C 3.608327 4.778830 5.749209 5.794534 4.899033 16 C 3.739417 2.470191 1.495531 2.457259 3.723148 17 H 1.062956 2.084456 3.300683 3.775284 3.355518 18 H 2.130086 1.068768 2.057573 3.269406 3.776639 19 H 3.782443 3.266270 2.062294 1.069444 2.130232 20 H 3.351960 3.772394 3.306256 2.085071 1.065487 21 H 3.137469 4.288472 4.670403 4.067300 2.829435 22 H 6.190383 7.046415 6.827769 5.649725 4.497510 23 H 5.153427 5.784915 5.365101 4.102923 3.094763 24 H 5.431228 6.338413 6.212855 5.102101 3.885593 25 H 6.388190 7.495673 7.691698 6.827801 5.572783 26 H 6.029086 7.282466 7.653770 6.880213 5.530414 27 H 5.609250 6.835075 7.322083 6.725576 5.474603 28 H 5.338879 6.060634 5.990358 5.160131 4.259417 29 H 4.053337 4.834622 5.067403 4.578555 3.732315 30 H 4.037586 4.527402 4.295607 3.465055 2.754060 31 H 5.597698 6.938828 7.874480 7.693171 6.534586 32 H 5.680472 7.039887 7.805944 7.422062 6.162891 33 H 5.381730 6.725773 7.413328 6.957081 5.682150 34 H 4.263886 5.378843 6.563366 6.830355 6.029549 35 H 4.000277 5.134543 6.113373 6.171054 5.297171 36 H 2.849691 3.820878 4.994042 5.375171 4.772285 37 H 3.054941 4.036118 5.056641 5.292813 4.615253 38 H 4.180048 5.308118 6.104391 5.978701 5.020256 39 H 4.468338 5.597078 6.665771 6.810486 5.946743 40 H 4.331474 3.146525 2.109812 2.761367 4.044482 41 H 3.906347 2.539284 2.106410 3.330031 4.465741 42 H 4.342380 3.164347 2.110005 2.730445 4.024488 6 7 8 9 10 6 C 0.000000 7 C 1.531383 0.000000 8 Si 2.863361 1.970380 0.000000 9 C 3.810485 3.155759 1.892020 0.000000 10 C 4.485682 3.245394 1.879269 3.010506 0.000000 11 C 3.253165 3.138630 1.887147 3.112073 3.020578 12 Si 2.953995 1.939533 3.248277 4.768616 3.581212 13 C 4.547910 3.159008 3.792158 5.055386 3.239555 14 C 3.689666 3.161541 4.917322 6.170160 5.398762 15 C 3.629519 3.120813 3.847263 5.683166 4.007328 16 C 4.291798 5.817168 6.762276 7.171581 8.544888 17 H 2.151268 2.835526 4.515658 5.806569 5.687558 18 H 3.387169 4.715866 6.144884 7.109127 7.640516 19 H 3.396924 4.677181 5.085274 4.988653 6.961146 20 H 2.155708 2.752118 2.821927 2.645289 4.684451 21 H 2.108755 1.094089 2.500445 3.062327 3.669988 22 H 4.801053 4.073969 2.467056 1.088348 3.006291 23 H 3.785318 3.563105 2.551478 1.086411 3.971173 24 H 4.070120 3.251254 2.505815 1.088464 3.383998 25 H 5.234970 4.140425 2.427586 3.126750 1.089459 26 H 4.934236 3.519423 2.516621 3.232800 1.084688 27 H 4.722268 3.529013 2.521716 3.993460 1.084548 28 H 4.318433 4.077098 2.464650 3.350591 3.089877 29 H 3.356526 3.300474 2.502179 4.060709 3.315260 30 H 3.092203 3.444706 2.533172 3.321747 3.993026 31 H 5.292292 4.019409 4.857978 6.107298 4.281767 32 H 5.072614 3.670419 3.779129 5.126521 2.737767 33 H 4.680126 3.204221 3.749510 4.626312 3.253625 34 H 4.654254 4.086311 5.690113 7.060975 5.908915 35 H 4.086298 3.412430 5.160198 6.139787 5.608997 36 H 3.493369 3.433711 5.324336 6.526086 6.092626 37 H 3.397848 3.374160 4.249324 6.039989 4.769969 38 H 3.929425 3.332305 3.453109 5.343462 3.385082 39 H 4.635518 4.065260 4.808170 6.635383 4.673290 40 H 4.745400 6.259793 6.933008 7.330882 8.708771 41 H 4.757681 6.265428 7.388182 7.973322 9.094828 42 H 4.754561 6.227342 7.190890 7.350454 9.022853 11 12 13 14 15 11 C 0.000000 12 Si 4.234248 0.000000 13 C 5.155674 1.885027 0.000000 14 C 5.899804 1.896541 2.948058 0.000000 15 C 4.015523 1.883468 3.109916 3.119750 0.000000 16 C 6.268733 6.953660 8.725830 6.984752 7.081008 17 H 4.745667 2.789309 4.645111 2.638815 3.048982 18 H 5.905446 5.174594 7.033060 4.864398 5.180132 19 H 4.759359 6.347248 7.833873 6.881313 6.781666 20 H 3.133351 4.657744 5.811548 5.605648 5.395915 21 H 3.975710 2.490767 3.304028 3.282306 4.037123 22 H 3.434668 5.504995 5.550703 7.032503 6.277684 23 H 3.270860 5.375881 5.926892 6.650950 6.215038 24 H 4.048184 4.776937 4.858158 5.970041 6.002596 25 H 3.147239 4.641063 4.286183 6.475434 4.885763 26 H 3.998244 3.706828 2.877053 5.348176 4.504354 27 H 3.246137 3.339597 2.988103 5.193881 3.355215 28 H 1.088342 5.082674 5.740910 6.839926 4.777059 29 H 1.087828 3.944090 5.004876 5.590816 3.276809 30 H 1.085352 4.801770 5.937484 6.270535 4.643498 31 H 6.153580 2.449424 1.088268 2.855168 3.520121 32 H 4.988816 2.529544 1.082080 3.885223 3.191457 33 H 5.387479 2.510166 1.088239 3.390430 4.024605 34 H 6.592919 2.467375 3.140738 1.089365 3.247558 35 H 6.406051 2.474223 3.014411 1.089268 4.036754 36 H 6.099693 2.592324 3.964029 1.083195 3.510653 37 H 4.075949 2.522921 4.070831 3.385006 1.087424 38 H 3.384724 2.499302 3.367247 4.068552 1.087772 39 H 5.022523 2.472787 3.267184 3.303657 1.088163 40 H 6.166845 7.454443 9.220697 7.697423 7.393606 41 H 6.899085 7.144390 8.974385 6.963729 7.164340 42 H 6.874838 7.491550 9.187571 7.430149 7.837392 16 17 18 19 20 16 C 0.000000 17 H 4.554621 0.000000 18 H 2.618764 2.416251 0.000000 19 H 2.588231 4.842605 4.114733 0.000000 20 H 4.542237 4.270034 4.839617 2.427881 0.000000 21 H 6.126469 3.411558 5.169036 4.845167 2.856007 22 H 8.091887 6.755886 8.090654 5.835940 3.599363 23 H 6.541836 5.911970 6.852875 4.181021 2.069458 24 H 7.530579 5.963551 7.365314 5.402904 3.071247 25 H 9.078887 6.590255 8.397844 7.325981 5.083316 26 H 9.123548 6.076659 8.145863 7.507125 5.138598 27 H 8.758199 5.553339 7.604136 7.437435 5.304382 28 H 7.165760 5.816389 6.950641 5.520426 3.912327 29 H 6.300843 4.366520 5.601669 5.214521 3.835781 30 H 5.430397 4.727983 5.451769 3.835717 2.603854 31 H 9.311996 5.003818 7.408954 8.636291 6.730441 32 H 9.284563 5.297698 7.662519 8.285250 6.182186 33 H 8.894067 5.104044 7.405532 7.781296 5.638573 34 H 7.817905 3.354678 5.521373 7.874157 6.620315 35 H 7.416360 3.411201 5.484616 7.135769 5.753814 36 H 6.190493 2.015069 3.961905 6.410568 5.505985 37 H 6.287131 2.489834 4.324761 6.292343 5.276970 38 H 7.439333 3.839734 5.815208 6.881977 5.361738 39 H 7.949200 3.735607 5.854726 7.817249 6.459740 40 H 1.079192 5.174346 3.338133 2.657986 4.756303 41 H 1.077606 4.519701 2.227129 3.626034 5.383759 42 H 1.079296 5.191579 3.364569 2.591209 4.713164 21 22 23 24 25 21 H 0.000000 22 H 4.044660 0.000000 23 H 3.474357 1.740498 0.000000 24 H 2.796751 1.748698 1.756112 0.000000 25 H 4.550238 2.751196 4.031255 3.661406 0.000000 26 H 3.655448 3.222143 4.295356 3.259576 1.749108 27 H 4.139836 4.043368 4.886333 4.388415 1.746390 28 H 4.833809 3.321719 3.547489 4.372174 2.834330 29 H 4.303601 4.417171 4.286681 4.904469 3.580909 30 H 4.204783 3.760846 3.117158 4.273953 4.105317 31 H 4.101844 6.618219 6.960479 5.842669 5.302286 32 H 3.976266 5.432859 6.070642 5.070348 3.680110 33 H 3.009116 5.112068 5.533266 4.225756 4.249859 34 H 4.284815 7.856487 7.608579 6.879092 6.985613 35 H 3.174024 7.010047 6.646586 5.751069 6.687005 36 H 3.586635 7.467237 6.845797 6.377950 7.137569 37 H 4.346370 6.710670 6.400504 6.432569 5.585183 38 H 4.316559 5.783351 5.915367 5.805143 4.117306 39 H 4.878195 7.183257 7.232258 6.890508 5.548018 40 H 6.672543 8.161237 6.638895 7.822558 9.135480 41 H 6.612579 8.918669 7.427500 8.301080 9.698635 42 H 6.360759 8.287733 6.643288 7.607983 9.550018 26 27 28 29 30 26 H 0.000000 27 H 1.758702 0.000000 28 H 4.112640 3.348228 0.000000 29 H 4.326517 3.178786 1.749451 0.000000 30 H 4.898338 4.298778 1.748570 1.754468 0.000000 31 H 3.869202 3.922397 6.762646 5.906428 6.916031 32 H 2.431143 2.268190 5.398926 4.799072 5.902796 33 H 2.609090 3.344252 5.937169 5.450129 6.115459 34 H 5.833382 5.534848 7.483272 6.156960 7.048805 35 H 5.366223 5.559550 7.318610 6.254201 6.766994 36 H 6.152742 5.922507 7.115288 5.769228 6.298159 37 H 5.364945 4.206961 4.929228 3.247071 4.484259 38 H 4.058953 2.621362 3.975408 2.586245 4.166314 39 H 5.053689 3.875891 5.700835 4.235134 5.696147 40 H 9.382764 8.913784 6.961793 6.202421 5.240555 41 H 9.664840 9.205581 7.837095 6.784155 6.142188 42 H 9.522337 9.338085 7.754312 7.037322 6.011070 31 32 33 34 35 31 H 0.000000 32 H 1.747355 0.000000 33 H 1.747046 1.754790 0.000000 34 H 2.703928 3.974905 3.767661 0.000000 35 H 2.860397 4.072892 3.123108 1.747004 0.000000 36 H 3.933763 4.864851 4.368814 1.747721 1.745166 37 H 4.452851 4.250276 4.914518 3.581395 4.395525 38 H 3.961085 3.124355 4.226605 4.244611 4.886897 39 H 3.364992 3.281685 4.309781 3.060212 4.239368 40 H 9.871745 9.677832 9.422485 8.512614 8.193653 41 H 9.457094 9.569414 9.226649 7.698568 7.457366 42 H 9.777269 9.805355 9.240873 8.321914 7.722091 36 37 38 39 40 36 H 0.000000 37 H 3.434655 0.000000 38 H 4.510758 1.752411 0.000000 39 H 3.781889 1.751026 1.749614 0.000000 40 H 6.963268 6.571270 7.619077 8.290828 0.000000 41 H 6.069111 6.288243 7.630072 7.930284 1.763034 42 H 6.634831 7.117183 8.214194 8.722747 1.775211 41 42 41 H 0.000000 42 H 1.763679 0.000000 Interatomic angles: C1-C2-N3=121.5896 C2-N3-C4=119.2744 N3-C4-C5=121.2909 C2-C1-C6=121.2746 C1-C6-C7=124.145 C6-C7-Si8=109.0659 C7-Si8-C9=109.5637 C7-Si8-C10=114.9038 C9-Si8-C10=105.9299 C7-Si8-C11=108.8867 C9-Si8-C11=110.8696 C10-Si8-C11=106.6384 C6-C7-Si12=116.162 Si8-C7-Si12=112.3555 C7-Si12-C13=111.3679 C7-Si12-C14=111.002 C13-Si12-C14=102.445 C7-Si12-C15=109.4285 C13-Si12-C15=111.2258 C14-Si12-C15=111.2432 C2-N3-C16=121.18 C4-N3-C16=119.5411 C2-C1-H17=117.5209 C6-C1-H17=121.1853 C1-C2-H18=121.4054 N3-C2-H18=117.0015 N3-C4-H19=116.6969 C5-C4-H19=122.0087 C4-C5-H20=117.9873 C6-C7-H21=105.663 Si8-C7-H21=105.7841 Si12-C7-H21=107.0602 Si8-C9-H22=108.7254 Si8-C9-H23=115.1942 H22-C9-H23=106.3209 Si8-C9-H24=111.5759 H22-C9-H24=106.8986 H23-C9-H24=107.6959 Si8-C10-H25=106.6697 Si8-C10-H26=113.493 H25-C10-H26=107.1244 Si8-C10-H27=113.8949 H25-C10-H27=106.8935 H26-C10-H27=108.338 Si8-C11-H28=108.8724 Si8-C11-H29=111.6716 H28-C11-H29=107.0108 Si8-C11-H30=114.1758 H28-C11-H30=107.109 H29-C11-H30=107.6712 Si12-C13-H31=107.9146 Si12-C13-H32=114.2322 H31-C13-H32=107.2402 Si12-C13-H33=112.3988 H31-C13-H33=106.7743 H32-C13-H33=107.9068 Si12-C14-H34=108.4011 Si12-C14-H35=108.9012 H34-C14-H35=106.6202 Si12-C14-H36=118.3334 H34-C14-H36=107.1145 H35-C14-H36=106.8948 Si12-C15-H37=113.5276 Si12-C15-H38=111.7113 H37-C15-H38=107.343 Si12-C15-H39=109.7201 H37-C15-H39=107.1919 H38-C15-H39=107.042 N3-C16-H40=108.9836 N3-C16-H41=108.8074 H40-C16-H41=109.6569 N3-C16-H42=108.9928 H40-C16-H42=110.6581 H41-C16-H42=109.7086 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.589863 -1.232588 0.083323 2 6 0 -2.948472 -1.234302 0.242962 3 7 0 -3.683019 -0.139092 0.012501 4 6 0 -3.072104 0.989821 -0.396342 5 6 0 -1.722400 1.043308 -0.560548 6 6 0 -0.904301 -0.072731 -0.294223 7 6 0 0.591345 -0.025803 -0.619763 8 14 0 1.341547 1.671041 0.043800 9 6 0 1.097749 3.023187 -1.256970 10 6 0 3.184689 1.632469 0.408482 11 6 0 0.480546 2.129268 1.659358 12 14 0 1.636287 -1.562067 -0.063186 13 6 0 3.424718 -1.422522 -0.642297 14 6 0 1.045643 -3.138436 -0.936723 15 6 0 1.537838 -1.741666 1.809113 16 6 0 -5.168593 -0.152889 0.184231 17 1 0 -1.070877 -2.138790 0.281634 18 1 0 -3.472368 -2.114774 0.547209 19 1 0 -3.701003 1.831913 -0.594023 20 1 0 -1.297489 1.953964 -0.914696 21 1 0 0.654662 0.027253 -1.710729 22 1 0 1.755392 3.857652 -1.021015 23 1 0 0.093325 3.433086 -1.315310 24 1 0 1.371647 2.675894 -2.251516 25 1 0 3.454778 2.627958 0.759158 26 1 0 3.793980 1.425200 -0.464646 27 1 0 3.463022 0.936060 1.191929 28 1 0 0.980053 2.994310 2.091429 29 1 0 0.544902 1.326463 2.390611 30 1 0 -0.567230 2.388928 1.546520 31 1 0 3.807756 -2.430121 -0.791801 32 1 0 4.082535 -0.930587 0.062098 33 1 0 3.512411 -0.908266 -1.597344 34 1 0 1.608364 -3.982731 -0.540204 35 1 0 1.292731 -3.068924 -1.995317 36 1 0 -0.004214 -3.397833 -0.874890 37 1 0 0.528790 -1.913485 2.176253 38 1 0 1.922710 -0.861031 2.318625 39 1 0 2.144779 -2.586147 2.129386 40 1 0 -5.439322 0.551134 0.956054 41 1 0 -5.475618 -1.144342 0.474045 42 1 0 -5.633031 0.112523 -0.753177 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5670941 0.3061279 0.2302176 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1424.1809804624 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65733954 A.U. after 11 cycles Convg = 0.7872D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001102829 -0.011610811 -0.001247188 2 6 -0.000090876 -0.000081687 -0.000066922 3 7 0.000046792 0.000383497 0.000039818 4 6 -0.000092276 -0.000107852 -0.000020635 5 6 0.000249168 -0.000149880 0.000016326 6 6 0.001736826 0.021977937 0.002035333 7 6 0.000650747 -0.016876613 -0.001421308 8 14 -0.000085464 0.000061853 0.000100056 9 6 0.000073980 -0.000073835 -0.000211022 10 6 0.000005123 -0.000099945 -0.000026172 11 6 0.000141879 0.000004459 0.000084202 12 14 -0.001700656 0.006576764 0.000805430 13 6 0.000239029 0.000166423 0.000000327 14 6 0.000165443 0.000363749 -0.000283334 15 6 0.000060590 -0.000205005 -0.000298854 16 6 -0.000008701 -0.000238744 -0.000001570 17 1 -0.000096488 0.000311797 -0.000149057 18 1 0.000007198 0.000071631 -0.000004268 19 1 0.000005060 -0.000023858 -0.000013434 20 1 -0.000095965 -0.000257009 0.000278396 21 1 0.000480620 -0.000034563 -0.000044250 22 1 -0.000011892 0.000023604 -0.000052896 23 1 -0.000214115 0.000233181 0.000205509 24 1 0.000070513 -0.000041215 -0.000046319 25 1 0.000002919 0.000046645 -0.000060480 26 1 -0.000060775 -0.000006894 0.000035941 27 1 0.000052210 -0.000044997 -0.000010598 28 1 -0.000017892 0.000023457 -0.000011248 29 1 -0.000032599 -0.000010998 -0.000042120 30 1 0.000009680 -0.000092902 -0.000071465 31 1 0.000052176 -0.000033972 0.000020603 32 1 -0.000015725 0.000012033 -0.000001737 33 1 0.000034127 -0.000040452 -0.000070642 34 1 0.000035517 0.000127898 0.000044542 35 1 -0.000011612 0.000059750 0.000089301 36 1 -0.000258766 -0.000579646 0.000252392 37 1 0.000021047 0.000028602 -0.000007730 38 1 -0.000248965 0.000044724 0.000070944 39 1 -0.000027386 0.000023637 0.000071038 40 1 0.000112008 0.000019729 0.000017086 41 1 -0.000027708 0.000121735 -0.000004086 42 1 -0.000051961 -0.000072228 0.000000089 ------------------------------------------------------------------- Cartesian Forces: Max 0.021977937 RMS 0.002766108 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000241( 1) 3 N 2 0.000280( 2) 1 0.001900( 42) 4 C 3 -0.000073( 3) 2 0.001480( 43) 1 -0.002519( 82) 0 5 C 4 -0.000286( 4) 3 0.000822( 44) 2 -0.000862( 83) 0 6 C 1 0.000078( 5) 2 0.001937( 45) 3 -0.002997( 84) 0 7 C 6 -0.000039( 6) 1 -0.002644( 46) 2 -0.001690( 85) 0 8 Si 7 -0.000025( 7) 6 0.000444( 47) 1 -0.001140( 86) 0 9 C 8 -0.000009( 8) 7 -0.000629( 48) 6 -0.000570( 87) 0 10 C 8 0.000089( 9) 7 0.000091( 49) 6 -0.000302( 88) 0 11 C 8 0.000042( 10) 7 0.000567( 50) 6 0.000156( 89) 0 12 Si 7 0.000316( 11) 6 0.000254( 51) 1 0.022977( 90) 0 13 C 12 0.000106( 12) 7 -0.001002( 52) 6 0.000042( 91) 0 14 C 12 0.000053( 13) 7 -0.000193( 53) 6 -0.001728( 92) 0 15 C 12 0.000142( 14) 7 0.000944( 54) 6 0.000026( 93) 0 16 C 3 0.000011( 15) 2 0.000068( 55) 1 0.000342( 94) 0 17 H 1 0.000155( 16) 2 0.000175( 56) 3 0.000555( 95) 0 18 H 2 -0.000008( 17) 1 -0.000001( 57) 6 -0.000124( 96) 0 19 H 4 -0.000004( 18) 3 0.000028( 58) 2 0.000043( 97) 0 20 H 5 -0.000217( 19) 4 -0.000406( 59) 3 0.000453( 98) 0 21 H 7 0.000128( 20) 6 0.000071( 60) 1 0.000926( 99) 0 22 H 9 0.000011( 21) 8 -0.000012( 61) 7 0.000113( 100) 0 23 H 9 0.000112( 22) 8 -0.000263( 62) 7 -0.000626( 101) 0 24 H 9 -0.000026( 23) 8 0.000111( 63) 7 -0.000138( 102) 0 25 H 10 -0.000012( 24) 8 0.000102( 64) 7 -0.000112( 103) 0 26 H 10 -0.000030( 25) 8 -0.000031( 65) 7 -0.000118( 104) 0 27 H 10 -0.000017( 26) 8 0.000055( 66) 7 -0.000117( 105) 0 28 H 11 -0.000022( 27) 8 -0.000041( 67) 7 -0.000021( 106) 0 29 H 11 0.000033( 28) 8 -0.000059( 68) 7 0.000061( 107) 0 30 H 11 -0.000078( 29) 8 0.000157( 69) 7 -0.000081( 108) 0 31 H 13 -0.000064( 30) 12 0.000001( 70) 7 -0.000024( 109) 0 32 H 13 -0.000013( 31) 12 0.000016( 71) 7 0.000025( 110) 0 33 H 13 0.000008( 32) 12 0.000141( 72) 7 0.000104( 111) 0 34 H 14 -0.000076( 33) 12 0.000221( 73) 7 -0.000093( 112) 0 35 H 14 0.000019( 34) 12 0.000145( 74) 7 -0.000156( 113) 0 36 H 14 0.000230( 35) 12 -0.000654( 75) 7 -0.001006( 114) 0 37 H 15 -0.000017( 36) 12 -0.000064( 76) 7 -0.000016( 115) 0 38 H 15 -0.000212( 37) 12 0.000308( 77) 7 -0.000078( 116) 0 39 H 15 -0.000017( 38) 12 0.000013( 78) 7 -0.000150( 117) 0 40 H 16 0.000038( 39) 3 0.000008( 79) 2 0.000209( 118) 0 41 H 16 0.000029( 40) 3 -0.000027( 80) 2 -0.000233( 119) 0 42 H 16 -0.000084( 41) 3 0.000059( 81) 2 0.000013( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.022976699 RMS 0.002191742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 53 out of a maximum of 130 on scan point 19 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 51 52 53 Trust test= 9.36D-01 RLast= 2.84D-01 DXMaxT set to 4.00D-01 Maximum step size ( 0.400) exceeded in linear search. -- Step size scaled by 0.976 Quartic linear search produced a step of 1.41421. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.58506 0.00024 0.00008 0.00000 0.00008 2.58514 r2 2.52980 0.00028 -0.00031 0.00000 -0.00031 2.52950 r3 2.54575 -0.00007 0.00051 0.00000 0.00051 2.54626 r4 2.57137 -0.00029 -0.00049 0.00000 -0.00049 2.57088 r5 2.64413 0.00008 -0.00093 0.00000 -0.00093 2.64321 r6 2.89390 -0.00004 -0.00202 0.00000 -0.00202 2.89187 r7 3.72348 -0.00003 0.00246 0.00000 0.00246 3.72594 r8 3.57540 -0.00001 -0.00366 0.00000 -0.00366 3.57174 r9 3.55130 0.00009 0.00068 0.00000 0.00068 3.55198 r10 3.56619 0.00004 0.00071 0.00000 0.00071 3.56690 r11 3.66519 0.00032 0.00058 0.00000 0.00058 3.66577 r12 3.56218 0.00011 0.00149 0.00000 0.00149 3.56367 r13 3.58394 0.00005 -0.00351 0.00000 -0.00351 3.58043 r14 3.55924 0.00014 -0.00065 0.00000 -0.00065 3.55859 r15 2.82614 0.00001 -0.00015 0.00000 -0.00015 2.82600 r16 2.00870 0.00016 -0.00044 0.00000 -0.00044 2.00825 r17 2.01968 -0.00001 -0.00007 0.00000 -0.00007 2.01960 r18 2.02096 0.00000 0.00005 0.00000 0.00005 2.02101 r19 2.01348 -0.00022 -0.00029 0.00000 -0.00029 2.01319 r20 2.06753 0.00013 -0.00020 0.00000 -0.00020 2.06732 r21 2.05668 0.00001 0.00039 0.00000 0.00039 2.05707 r22 2.05302 0.00011 -0.00071 0.00000 -0.00071 2.05231 r23 2.05690 -0.00003 0.00021 0.00000 0.00021 2.05711 r24 2.05878 -0.00001 0.00005 0.00000 0.00005 2.05883 r25 2.04976 -0.00003 -0.00044 0.00000 -0.00044 2.04932 r26 2.04950 -0.00002 0.00021 0.00000 0.00021 2.04971 r27 2.05667 -0.00002 -0.00012 0.00000 -0.00012 2.05655 r28 2.05570 0.00003 0.00055 0.00000 0.00055 2.05625 r29 2.05102 -0.00008 -0.00059 0.00000 -0.00059 2.05043 r30 2.05653 -0.00006 -0.00067 0.00000 -0.00067 2.05586 r31 2.04483 -0.00001 0.00062 0.00000 0.00062 2.04546 r32 2.05647 0.00001 -0.00006 0.00000 -0.00006 2.05642 r33 2.05860 -0.00008 0.00016 0.00000 0.00016 2.05876 r34 2.05842 0.00002 0.00054 0.00000 0.00054 2.05896 r35 2.04694 0.00023 -0.00040 0.00000 -0.00040 2.04654 r36 2.05493 -0.00002 0.00041 0.00000 0.00041 2.05535 r37 2.05559 -0.00021 -0.00022 0.00000 -0.00022 2.05537 r38 2.05633 -0.00002 -0.00009 0.00000 -0.00009 2.05624 r39 2.03938 0.00004 0.00030 0.00000 0.00030 2.03968 r40 2.03638 0.00003 -0.00006 0.00000 -0.00006 2.03632 r41 2.03957 -0.00008 -0.00022 0.00000 -0.00022 2.03935 a1 2.12214 0.00190 -0.00036 0.00000 -0.00036 2.12177 a2 2.08173 0.00148 -0.00001 0.00000 -0.00001 2.08172 a3 2.11693 0.00082 0.00011 0.00000 0.00011 2.11703 a4 2.11664 0.00194 0.00047 0.00000 0.00047 2.11711 a5 2.16674 -0.00264 -0.00246 0.00000 -0.00246 2.16428 a6 1.90356 0.00044 -0.00067 0.00000 -0.00067 1.90289 a7 1.91225 -0.00063 -0.00105 0.00000 -0.00105 1.91120 a8 2.00545 0.00009 0.00259 0.00000 0.00259 2.00804 a9 1.90043 0.00057 0.00152 0.00000 0.00152 1.90195 a10 2.02741 0.00025 0.00518 0.00000 0.00518 2.03259 a11 1.94374 -0.00100 -0.01098 0.00000 -0.01098 1.93276 a12 1.93735 -0.00019 0.01077 0.00000 0.01077 1.94812 a13 1.90989 0.00094 -0.00049 0.00000 -0.00049 1.90940 a14 2.11499 0.00007 0.00129 0.00000 0.00129 2.11628 a15 2.05113 0.00018 0.00163 0.00000 0.00163 2.05276 a16 2.11892 0.00000 0.00010 0.00000 0.00010 2.11902 a17 2.03675 0.00003 -0.00025 0.00000 -0.00025 2.03649 a18 2.05927 -0.00041 0.00031 0.00000 0.00031 2.05957 a19 1.84417 0.00007 0.00077 0.00000 0.00077 1.84493 a20 1.89762 -0.00001 -0.00095 0.00000 -0.00095 1.89666 a21 2.01052 -0.00026 0.00961 0.00000 0.00961 2.02013 a22 1.94737 0.00011 -0.00790 0.00000 -0.00790 1.93947 a23 1.86174 0.00010 -0.00094 0.00000 -0.00094 1.86079 a24 1.98083 -0.00003 -0.00055 0.00000 -0.00055 1.98028 a25 1.98784 0.00005 0.00193 0.00000 0.00193 1.98977 a26 1.90018 -0.00004 -0.00137 0.00000 -0.00137 1.89881 a27 1.94904 -0.00006 -0.00192 0.00000 -0.00192 1.94711 a28 1.99274 0.00016 0.00349 0.00000 0.00349 1.99623 a29 1.88346 0.00000 0.00450 0.00000 0.00450 1.88797 a30 1.99373 0.00002 -0.00457 0.00000 -0.00457 1.98916 a31 1.96173 0.00014 0.00111 0.00000 0.00111 1.96284 a32 1.89196 0.00022 -0.01496 0.00000 -0.01496 1.87699 a33 1.90068 0.00014 0.00640 0.00000 0.00640 1.90708 a34 2.06531 -0.00065 0.00907 0.00000 0.00907 2.07438 a35 1.98143 -0.00006 -0.00390 0.00000 -0.00390 1.97753 a36 1.94973 0.00031 0.00200 0.00000 0.00200 1.95173 a37 1.91498 0.00001 0.00139 0.00000 0.00139 1.91637 a38 1.90212 0.00001 0.00045 0.00000 0.00045 1.90257 a39 1.89905 -0.00003 -0.00004 0.00000 -0.00004 1.89900 a40 1.90228 0.00006 -0.00028 0.00000 -0.00028 1.90200 d1 0.00897 -0.00252 0.00004 0.00000 0.00004 0.00900 d2 -0.01682 -0.00086 -0.00003 0.00000 -0.00003 -0.01685 d3 0.03030 -0.00300 -0.00012 0.00000 -0.00012 0.03018 d4 3.24678 -0.00169 0.00078 0.00000 0.00078 3.24756 d6 4.78790 -0.00057 -0.03554 0.00000 -0.03554 4.75236 d7 2.70945 -0.00030 -0.03132 0.00000 -0.03132 2.67813 d8 0.62372 0.00016 -0.02873 0.00000 -0.02873 0.59499 d10 3.06723 0.00004 -0.01605 0.00000 -0.01605 3.05118 d11 1.08701 -0.00173 -0.01278 0.00000 -0.01278 1.07423 d12 5.22068 0.00003 -0.01185 0.00000 -0.01185 5.20883 d13 3.13691 0.00034 0.00770 0.00000 0.00770 3.14461 d14 3.14441 0.00055 0.00344 0.00000 0.00344 3.14785 d15 3.15978 -0.00012 -0.00073 0.00000 -0.00073 3.15905 d16 3.11317 0.00004 -0.00013 0.00000 -0.00013 3.11304 d17 3.10942 0.00045 0.00105 0.00000 0.00105 3.11048 d18 8.08966 0.00093 0.00539 0.00000 0.00539 8.09504 d19 3.42871 0.00011 -0.10618 0.00000 -0.10618 3.32252 d20 1.34882 -0.00063 -0.11379 0.00000 -0.11379 1.23503 d21 5.48211 -0.00014 -0.11107 0.00000 -0.11107 5.37104 d22 3.13808 -0.00011 0.02170 0.00000 0.02170 3.15978 d23 1.08331 -0.00012 0.02325 0.00000 0.02325 1.10656 d24 5.19187 -0.00012 0.02218 0.00000 0.02218 5.21405 d25 3.01580 -0.00002 -0.02115 0.00000 -0.02115 2.99465 d26 0.95738 0.00006 -0.01854 0.00000 -0.01854 0.93884 d27 5.10357 -0.00008 -0.02005 0.00000 -0.02005 5.08352 d28 3.65585 -0.00002 0.04401 0.00000 0.04401 3.69986 d29 1.57632 0.00002 0.04325 0.00000 0.04325 1.61957 d30 5.70610 0.00010 0.04750 0.00000 0.04750 5.75360 d31 3.21411 -0.00009 -0.17134 0.00000 -0.17134 3.04277 d32 1.19602 -0.00016 -0.16707 0.00000 -0.16707 1.02895 d33 5.34555 -0.00101 -0.18512 0.00000 -0.18512 5.16043 d34 1.07588 -0.00002 0.01548 0.00000 0.01548 1.09137 d35 -1.04563 -0.00008 0.01681 0.00000 0.01681 -1.02882 d36 3.16857 -0.00015 0.01321 0.00000 0.01321 3.18178 d37 -4.22369 0.00021 -0.07911 0.00000 -0.07911 -4.30280 d38 -0.02679 -0.00023 -0.08148 0.00000 -0.08148 -0.10827 d39 -2.11426 0.00001 -0.07880 0.00000 -0.07880 -2.19306 d5 10.06740 -0.00114 0.00518 0.00000 0.00518 10.07258 d9 6.02139 0.02298 0.00000 0.00000 0.00000 6.02139 Item Value Threshold Converged? Maximum Force 0.002997 0.002500 NO RMS Force 0.000639 0.001667 YES Maximum Displacement 0.185123 0.010000 NO RMS Displacement 0.036668 0.006667 NO Predicted change in Energy=-3.279049D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.367996( 1) 3 3 N 2 1.338553( 2) 1 121.569( 42) 4 4 C 3 1.347422( 3) 2 119.274( 43) 1 0.516( 82) 0 5 5 C 4 1.360449( 4) 3 121.297( 44) 2 -0.966( 83) 0 6 6 C 1 1.398724( 5) 2 121.301( 45) 3 1.729( 84) 0 7 7 C 6 1.530312( 6) 1 124.004( 46) 2 186.072( 85) 0 8 8 Si 7 1.971683( 7) 6 109.027( 47) 1 577.116( 86) 0 9 9 C 8 1.890086( 8) 7 109.504( 48) 6 272.290( 87) 0 10 10 C 8 1.879628( 9) 7 115.052( 49) 6 153.446( 88) 0 11 11 C 8 1.887524( 10) 7 108.974( 50) 6 34.090( 89) 0 12 12 Si 7 1.939840( 11) 6 116.459( 51) 1 345.000( 90) 0 13 13 C 12 1.885814( 12) 7 110.739( 52) 6 174.819( 91) 0 14 14 C 12 1.894684( 13) 7 111.619( 53) 6 61.549( 92) 0 15 15 C 12 1.883123( 14) 7 109.400( 54) 6 298.444( 93) 0 16 16 C 3 1.495453( 15) 2 121.254( 55) 1 180.173( 94) 0 17 17 H 1 1.062723( 16) 2 117.614( 56) 3 180.359( 95) 0 18 18 H 2 1.068729( 17) 1 121.411( 57) 6 181.000( 96) 0 19 19 H 4 1.069471( 18) 3 116.682( 58) 2 178.364( 97) 0 20 20 H 5 1.065333( 19) 4 118.005( 59) 3 178.217( 98) 0 21 21 H 7 1.093981( 20) 6 105.707( 60) 1 463.812( 99) 0 22 22 H 9 1.088555( 21) 8 108.671( 61) 7 190.366(100) 0 23 23 H 9 1.086036( 22) 8 115.745( 62) 7 70.762(101) 0 24 24 H 9 1.088577( 23) 8 111.123( 63) 7 307.738(102) 0 25 25 H 10 1.089487( 24) 8 106.616( 64) 7 181.042(103) 0 26 26 H 10 1.084455( 25) 8 113.461( 65) 7 63.401(104) 0 27 27 H 10 1.084659( 26) 8 114.005( 66) 7 298.743(105) 0 28 28 H 11 1.088279( 27) 8 108.794( 67) 7 171.581(106) 0 29 29 H 11 1.088119( 28) 8 111.561( 68) 7 53.791(107) 0 30 30 H 11 1.085041( 29) 8 114.376( 69) 7 291.264(108) 0 31 31 H 13 1.087915( 30) 12 108.173( 70) 7 211.987(109) 0 32 32 H 13 1.082409( 31) 12 113.970( 71) 7 92.794(110) 0 33 33 H 13 1.088209( 32) 12 112.462( 72) 7 329.657(111) 0 34 34 H 14 1.089451( 33) 12 107.544( 73) 7 174.338(112) 0 35 35 H 14 1.089555( 34) 12 109.268( 74) 7 58.955(113) 0 36 36 H 14 1.082983( 35) 12 118.853( 75) 7 295.671(114) 0 37 37 H 15 1.087643( 36) 12 113.304( 76) 7 62.531(115) 0 38 38 H 15 1.087655( 37) 12 111.826( 77) 7 -58.947(116) 0 39 39 H 15 1.088114( 38) 12 109.800( 78) 7 182.303(117) 0 40 40 H 16 1.079352( 39) 3 109.009( 79) 2 -246.532(118) 0 41 41 H 16 1.077574( 40) 3 108.805( 80) 2 -6.204(119) 0 42 42 H 16 1.079177( 41) 3 108.977( 81) 2 -125.653(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.367996 3 7 0 1.140464 0.000000 2.068757 4 6 0 2.317118 0.010583 1.412313 5 6 0 2.368051 0.001660 0.052847 6 6 0 1.194589 -0.036065 -0.726694 7 6 0 1.274455 0.095773 -2.249224 8 14 0 2.691403 -1.097556 -2.924323 9 6 0 4.348077 -0.188077 -2.897801 10 6 0 2.461361 -1.683887 -4.695283 11 6 0 2.748720 -2.650004 -1.852239 12 14 0 -0.387732 -0.126107 -3.224356 13 6 0 -0.136459 0.222826 -5.060493 14 6 0 -1.664424 1.185640 -2.735270 15 6 0 -1.059733 -1.860212 -2.928637 16 6 0 1.132247 -0.003853 3.564182 17 1 0 -0.941648 0.005893 -0.492589 18 1 0 -0.912033 0.011604 1.924991 19 1 0 3.201761 0.037430 2.012692 20 1 0 3.325798 0.040030 -0.412109 21 1 0 1.626939 1.113639 -2.440269 22 1 0 5.081227 -0.783561 -3.438949 23 1 0 4.768999 -0.003136 -1.913883 24 1 0 4.277925 0.769921 -3.409972 25 1 0 3.301279 -2.341300 -4.917384 26 1 0 2.484741 -0.879954 -5.422737 27 1 0 1.557694 -2.262189 -4.854773 28 1 0 3.423466 -3.369200 -2.312485 29 1 0 1.772830 -3.126772 -1.786420 30 1 0 3.102765 -2.482608 -0.840338 31 1 0 -1.058420 0.644639 -5.454981 32 1 0 0.091413 -0.657127 -5.648172 33 1 0 0.646898 0.956306 -5.240930 34 1 0 -2.527322 1.063917 -3.389100 35 1 0 -1.257540 2.176083 -2.936753 36 1 0 -2.040464 1.195854 -1.719721 37 1 0 -1.304449 -2.054998 -1.886936 38 1 0 -0.355359 -2.626240 -3.244946 39 1 0 -1.971044 -2.005626 -3.505143 40 1 0 1.538177 -0.940200 3.915576 41 1 0 0.116100 0.103893 3.906236 42 1 0 1.723840 0.825409 3.920505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367996 0.000000 3 N 2.362290 1.338553 0.000000 4 C 2.713628 2.317566 1.347422 0.000000 5 C 2.368642 2.708743 2.360268 1.360449 0.000000 6 C 1.398724 2.411653 2.796208 2.416112 1.409298 7 C 2.586970 3.836364 4.321120 3.808051 2.550361 8 Si 4.123099 5.183848 5.342367 4.491600 3.190043 9 C 5.228613 6.094109 5.915306 4.768788 3.558486 10 C 5.562325 6.757006 7.094539 6.339934 5.039297 11 C 4.243675 4.994787 4.998321 4.233474 3.287185 12 Si 3.250032 4.610416 5.510746 5.369692 4.283774 13 C 5.067235 6.433798 7.246129 6.925482 5.698047 14 C 3.414345 4.583977 5.687865 5.868209 5.043438 15 C 3.627718 4.800466 5.768466 5.809203 4.909738 16 C 3.739705 2.470877 1.495453 2.456556 3.722461 17 H 1.062723 2.085309 3.300866 3.774682 3.354345 18 H 2.130147 1.068729 2.057558 3.269595 3.776767 19 H 3.782010 3.266237 2.062399 1.069471 2.130104 20 H 3.351473 3.772441 3.306355 2.084902 1.065333 21 H 3.137202 4.288357 4.669921 4.066382 2.828669 22 H 6.185403 7.038434 6.817507 5.639655 4.491162 23 H 5.138707 5.789135 5.387735 4.132249 3.103643 24 H 5.524611 6.459288 6.360260 5.260778 4.028518 25 H 6.368735 7.475702 7.678344 6.823854 5.573470 26 H 6.029455 7.284388 7.661845 6.894857 5.547331 27 H 5.577879 6.801968 7.295673 6.709589 5.465019 28 H 5.330968 6.051246 5.979874 5.149860 4.251047 29 H 4.013841 4.782255 5.003896 4.513439 3.677537 30 H 4.061608 4.546123 4.298465 3.450750 2.740287 31 H 5.593982 6.934611 7.864940 7.678282 6.518459 32 H 5.687004 7.047467 7.815581 7.433037 6.174034 33 H 5.366596 6.709017 7.388481 6.924570 5.647813 34 H 4.359504 5.490832 6.661289 6.901571 6.077834 35 H 3.865393 4.984738 5.961618 6.031745 5.177908 36 H 2.924209 3.889416 5.089296 5.495728 4.899296 37 H 3.079794 4.064380 5.084105 5.316711 4.634637 38 H 4.189640 5.320023 6.113105 5.982058 5.019787 39 H 4.493727 5.626281 6.691216 6.828968 5.959550 40 H 4.310649 3.120917 2.110188 2.788739 4.061584 41 H 3.909341 2.543016 2.106287 3.327587 4.464341 42 H 4.361569 3.188766 2.109645 2.703137 4.006538 6 7 8 9 10 6 C 0.000000 7 C 1.530312 0.000000 8 Si 2.863003 1.971683 0.000000 9 C 3.831618 3.154104 1.890086 0.000000 10 C 4.479925 3.249484 1.879628 3.004677 0.000000 11 C 3.242661 3.141711 1.887524 3.116445 3.016432 12 Si 2.958067 1.939840 3.242653 4.747458 3.564777 13 C 4.540983 3.148025 3.781988 4.995712 3.243085 14 C 3.701472 3.171918 4.921580 6.169577 5.394251 15 C 3.641158 3.120242 3.827883 5.660512 3.943379 16 C 4.291451 5.815998 6.762238 7.220300 8.532751 17 H 2.149436 2.829303 4.508879 5.814109 5.665551 18 H 3.386970 4.712948 6.142543 7.139184 7.621188 19 H 3.396819 4.677803 5.091442 5.047557 6.964772 20 H 2.155645 2.754289 2.829802 2.697360 4.697310 21 H 2.108337 1.093981 2.501354 3.050965 3.688834 22 H 4.798023 4.084139 2.464689 1.088555 3.041818 23 H 3.766551 3.511990 2.556394 1.086036 3.985763 24 H 4.166120 3.289779 2.498075 1.088577 3.312567 25 H 5.226291 4.143237 2.427166 3.132231 1.089487 26 H 4.942616 3.533839 2.516372 3.213411 1.084455 27 H 4.704095 3.525492 2.523549 3.989726 1.084659 28 H 4.311892 4.077780 2.463866 3.364082 3.073054 29 H 3.318109 3.293532 2.501263 4.062388 3.319259 30 H 3.104774 3.460596 2.535860 3.323978 3.988729 31 H 5.281677 4.002555 4.847746 6.038443 4.288127 32 H 5.081698 3.676859 3.791210 5.089571 2.752978 33 H 4.654363 3.175634 3.710123 4.527537 3.249711 34 H 4.706484 4.085356 5.667722 7.005710 5.843245 35 H 3.973776 3.348341 5.129426 6.083889 5.641101 36 H 3.601291 3.532597 5.394568 6.642032 6.116642 37 H 3.415764 3.377545 4.237888 6.038070 4.712310 38 H 3.931022 3.325223 3.423803 5.309186 3.305362 39 H 4.649751 4.065276 4.785431 6.603305 4.600670 40 H 4.741960 6.256799 6.938221 7.408329 8.692079 41 H 4.758862 6.263508 7.398121 8.018091 9.092994 42 H 4.755913 6.228954 7.175350 7.375844 9.004016 11 12 13 14 15 11 C 0.000000 12 Si 4.253245 0.000000 13 C 5.183658 1.885814 0.000000 14 C 5.913354 1.894684 2.944206 0.000000 15 C 4.035682 1.883123 3.120304 3.111310 0.000000 16 C 6.241211 6.957696 8.720438 6.994238 7.099828 17 H 4.745657 2.790483 4.643398 2.635114 3.070932 18 H 5.895145 5.177801 7.031580 4.864410 5.204154 19 H 4.729190 6.351210 7.823556 6.895019 6.795448 20 H 3.105363 4.661184 5.798976 5.622439 5.401548 21 H 3.971043 2.492120 3.281569 3.305342 4.037388 22 H 3.382580 5.512513 5.555760 7.062345 6.255477 23 H 3.330351 5.322061 5.832301 6.593694 6.201014 24 H 4.057202 4.754543 4.744504 5.994961 5.969915 25 H 3.129813 4.624091 4.291068 6.469863 4.817155 26 H 3.993897 3.694897 2.866712 5.357679 4.443505 27 H 3.253330 3.317497 3.014594 5.173187 3.274525 28 H 1.088279 5.086688 5.755630 6.841926 4.770301 29 H 1.088119 3.967325 5.058137 5.595706 3.306395 30 H 1.085041 4.839443 5.968389 6.306577 4.698379 31 H 6.191021 2.453480 1.087915 2.838442 3.557625 32 H 5.044001 2.527142 1.082409 3.868301 3.188796 33 H 5.376463 2.511703 1.088209 3.416597 4.023936 34 H 6.632630 2.453803 3.035987 1.089451 3.303994 35 H 6.365329 2.477774 3.095530 1.089555 4.041147 36 H 6.143653 2.596735 3.966457 1.082983 3.429701 37 H 4.096757 2.519857 4.077272 3.369122 1.087643 38 H 3.402279 2.500427 3.385455 4.062493 1.087655 39 H 5.042171 2.473521 3.278843 3.297104 1.088114 40 H 6.136492 7.439791 9.204719 7.681771 7.378266 41 H 6.904684 7.152068 8.971074 6.960606 7.208036 42 H 6.815677 7.510869 9.191417 7.477262 7.865849 16 17 18 19 20 16 C 0.000000 17 H 4.556153 0.000000 18 H 2.620357 2.417768 0.000000 19 H 2.586835 4.842031 4.114809 0.000000 20 H 4.541419 4.268342 4.839634 2.427972 0.000000 21 H 6.127556 3.408548 5.168786 4.844290 2.855204 22 H 8.077514 6.751244 8.082283 5.824673 3.594662 23 H 6.575345 5.884866 6.856478 4.227986 2.083271 24 H 7.689788 6.028168 7.481479 5.576734 3.229005 25 H 9.061198 6.564339 8.372947 7.327633 5.095963 26 H 9.130252 6.068874 8.143835 7.526042 5.163346 27 H 8.726964 5.515393 7.565374 7.426525 5.306946 28 H 7.149158 5.810121 6.941368 5.510121 3.904334 29 H 6.228315 4.342347 5.552698 5.146578 3.785377 30 H 5.424663 4.761391 5.476015 3.807909 2.568429 31 H 9.304025 5.004695 7.408519 8.618816 6.709507 32 H 9.293954 5.299703 7.668566 8.297319 6.193838 33 H 8.870597 5.096421 7.394130 7.745108 5.597641 34 H 7.929736 3.467500 5.652971 7.940745 6.646040 35 H 7.261224 3.283817 5.333001 6.996871 5.651862 36 H 6.278935 2.032057 3.994963 6.538637 5.642921 37 H 6.313429 2.514578 4.353806 6.315954 5.291828 38 H 7.446752 3.853223 5.830639 6.884111 5.355826 39 H 7.975768 3.765813 5.888725 7.834443 6.465919 40 H 1.079352 5.145536 3.297254 2.710026 4.783858 41 H 1.077574 4.525273 2.234033 3.620943 5.380923 42 H 1.079177 5.220329 3.404729 2.538683 4.685577 21 22 23 24 25 21 H 0.000000 22 H 4.065567 0.000000 23 H 3.375916 1.741372 0.000000 24 H 2.843623 1.749125 1.754153 0.000000 25 H 4.569038 2.789361 4.079489 3.592467 0.000000 26 H 3.688543 3.269012 4.277698 3.160509 1.748612 27 H 4.151004 4.075068 4.905572 4.322129 1.746501 28 H 4.831116 3.271486 3.646880 4.366567 2.803036 29 H 4.293004 4.378011 4.330170 4.908731 3.571562 30 H 4.203669 3.681556 3.174368 4.308476 4.084321 31 H 4.064432 6.618112 6.849657 5.716147 5.311480 32 H 3.972920 5.458470 6.020999 4.957105 3.697800 33 H 2.971353 5.092892 5.383446 4.070812 4.245541 34 H 4.261530 7.829795 7.520051 6.811627 6.921253 35 H 3.113760 7.013676 6.489563 5.730846 6.716582 36 H 3.738422 7.588960 6.916940 6.554419 7.160358 37 H 4.351950 6.693441 6.410743 6.439154 5.520716 38 H 4.308561 5.743654 5.908590 5.747039 4.031034 39 H 4.879472 7.157677 7.209039 6.838299 5.468499 40 H 6.680037 8.164973 6.730445 8.005897 9.115524 41 H 6.601541 8.910208 7.452161 8.443416 9.694359 42 H 6.368038 8.247569 6.633216 7.762881 9.519697 26 27 28 29 30 26 H 0.000000 27 H 1.758571 0.000000 28 H 4.092825 3.342127 0.000000 29 H 4.333337 3.195087 1.749319 0.000000 30 H 4.893755 4.307148 1.748174 1.754636 0.000000 31 H 3.857385 3.956508 6.787746 5.974768 6.956298 32 H 2.414227 2.314235 5.439185 4.882564 5.959521 33 H 2.604337 3.367102 5.915668 5.465609 6.101035 34 H 5.747617 5.467956 7.498235 6.214641 7.125442 35 H 5.433613 5.594873 7.283660 6.215036 6.716444 36 H 6.204739 5.893501 7.144623 5.764612 6.384137 37 H 5.314186 4.128298 4.925587 3.260129 4.549918 38 H 3.982267 2.526628 3.962448 2.628120 4.214427 39 H 4.979791 3.786729 5.690563 4.269375 5.750847 40 H 9.386357 8.869445 6.945725 6.111376 5.238862 41 H 9.675130 9.188679 7.853250 6.751909 6.175768 42 H 9.528032 9.304105 7.702833 6.941983 5.959030 31 32 33 34 35 31 H 0.000000 32 H 1.747579 0.000000 33 H 1.746730 1.754302 0.000000 34 H 2.569306 3.863053 3.676484 0.000000 35 H 2.954055 4.147113 3.228618 1.747535 0.000000 36 H 3.901336 4.838509 4.436014 1.743922 1.747853 37 H 4.481017 4.248455 4.911719 3.671451 4.359629 38 H 4.009639 3.138870 4.221742 4.284328 4.896041 39 H 3.414477 3.265692 4.317362 3.121700 4.280052 40 H 9.851973 9.676700 9.393227 8.596689 8.030048 41 H 9.450095 9.584699 9.202119 7.818647 7.280615 42 H 9.781278 9.819486 9.225445 8.459290 7.598351 36 37 38 39 40 36 H 0.000000 37 H 3.337322 0.000000 38 H 4.446829 1.752506 0.000000 39 H 3.666337 1.750823 1.750229 0.000000 40 H 7.008992 6.556862 7.596135 8.277490 0.000000 41 H 6.123278 6.343470 7.669113 7.983407 1.764233 42 H 6.791124 7.154974 8.220744 8.763971 1.775351 41 42 41 H 0.000000 42 H 1.762276 0.000000 Interatomic angles: C1-C2-N3=121.5687 C2-N3-C4=119.2735 N3-C4-C5=121.2971 C2-C1-C6=121.3015 C1-C6-C7=124.0039 C6-C7-Si8=109.0274 C7-Si8-C9=109.5037 C7-Si8-C10=115.0523 C9-Si8-C10=105.6996 C7-Si8-C11=108.9739 C9-Si8-C11=111.1725 C10-Si8-C11=106.3975 C6-C7-Si12=116.459 Si8-C7-Si12=111.9898 C7-Si12-C13=110.7388 C7-Si12-C14=111.6189 C13-Si12-C14=102.2992 C7-Si12-C15=109.4003 C13-Si12-C15=111.7672 C14-Si12-C15=110.8883 C2-N3-C16=121.2538 C4-N3-C16=119.4717 C2-C1-H17=117.6142 C6-C1-H17=121.0698 C1-C2-H18=121.4111 N3-C2-H18=117.0164 N3-C4-H19=116.6825 C5-C4-H19=122.0169 C4-C5-H20=118.0049 C6-C7-H21=105.707 Si8-C7-H21=105.7701 Si12-C7-H21=107.1409 Si8-C9-H22=108.6708 Si8-C9-H23=115.745 H22-C9-H23=106.4095 Si8-C9-H24=111.1233 H22-C9-H24=106.9136 H23-C9-H24=107.5399 Si8-C10-H25=106.6156 Si8-C10-H26=113.4615 H25-C10-H26=107.095 Si8-C10-H27=114.0053 H25-C10-H27=106.8934 H26-C10-H27=108.3351 Si8-C11-H28=108.7937 Si8-C11-H29=111.5614 H28-C11-H29=106.9829 Si8-C11-H30=114.3757 H28-C11-H30=107.1006 H29-C11-H30=107.6877 Si12-C13-H31=108.1726 Si12-C13-H32=113.9702 H31-C13-H32=107.2619 Si12-C13-H33=112.4623 H31-C13-H33=106.7735 H32-C13-H33=107.8414 Si12-C14-H34=107.5437 Si12-C14-H35=109.2677 H34-C14-H35=106.6406 Si12-C14-H36=118.8529 H34-C14-H36=106.7868 H35-C14-H36=107.1277 Si12-C15-H37=113.3041 Si12-C15-H38=111.826 H37-C15-H38=107.3441 Si12-C15-H39=109.7997 H37-C15-H39=107.1618 H38-C15-H39=107.1083 N3-C16-H40=109.0093 N3-C16-H41=108.8049 H40-C16-H41=109.758 N3-C16-H42=108.9766 H40-C16-H42=110.668 H41-C16-H42=109.5906 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.593287 -1.230132 0.084039 2 6 0 -2.952057 -1.232941 0.242626 3 7 0 -3.687261 -0.139329 0.007656 4 6 0 -3.076829 0.988863 -0.404776 5 6 0 -1.727293 1.043053 -0.567986 6 6 0 -0.908528 -0.071543 -0.297018 7 6 0 0.586390 -0.028563 -0.621406 8 14 0 1.340421 1.666732 0.045636 9 6 0 1.156463 3.003301 -1.278059 10 6 0 3.172269 1.613292 0.463345 11 6 0 0.445517 2.153277 1.634713 12 14 0 1.636604 -1.560573 -0.061966 13 6 0 3.413088 -1.413017 -0.677294 14 6 0 1.049402 -3.153898 -0.902404 15 6 0 1.557995 -1.721962 1.812581 16 6 0 -5.171893 -0.149212 0.186968 17 1 0 -1.072333 -2.134919 0.282397 18 1 0 -3.475257 -2.113043 0.548998 19 1 0 -3.706515 1.829547 -0.606060 20 1 0 -1.302616 1.952898 -0.924028 21 1 0 0.651322 0.025915 -1.712099 22 1 0 1.734726 3.874731 -0.976107 23 1 0 0.144244 3.353775 -1.457094 24 1 0 1.561500 2.669357 -2.231697 25 1 0 3.436826 2.603884 0.831746 26 1 0 3.804985 1.412638 -0.394239 27 1 0 3.425761 0.907498 1.246978 28 1 0 0.959129 3.003024 2.080230 29 1 0 0.466457 1.349306 2.367649 30 1 0 -0.590256 2.444381 1.494198 31 1 0 3.789868 -2.415300 -0.869717 32 1 0 4.086423 -0.947178 0.030676 33 1 0 3.484177 -0.865397 -1.614981 34 1 0 1.741937 -3.947088 -0.622856 35 1 0 1.125869 -3.039504 -1.983235 36 1 0 0.052485 -3.519903 -0.690156 37 1 0 0.553295 -1.904654 2.186974 38 1 0 1.932809 -0.830979 2.311236 39 1 0 2.178016 -2.555176 2.137112 40 1 0 -5.431166 0.501421 1.008220 41 1 0 -5.488671 -1.155701 0.405592 42 1 0 -5.637963 0.186419 -0.726681 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5679644 0.3056327 0.2301943 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1424.2386821301 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65758480 A.U. after 11 cycles Convg = 0.9439D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001190337 -0.011152183 -0.001256436 2 6 -0.000210207 -0.000058259 -0.000058856 3 7 0.000627393 0.000257041 0.000001343 4 6 -0.000161474 -0.000100229 0.000058602 5 6 0.000205460 -0.000167675 -0.000276986 6 6 0.001533350 0.021930597 0.002271701 7 6 0.000689346 -0.017171272 -0.001485918 8 14 -0.000115195 0.000322044 -0.000027987 9 6 0.000316541 -0.000232488 -0.000163655 10 6 -0.000127079 -0.000140584 -0.000032462 11 6 -0.000030521 -0.000023119 0.000055364 12 14 -0.001665991 0.006089249 0.001030221 13 6 0.000596991 0.000126720 -0.000085378 14 6 0.000076928 0.001097586 -0.000604146 15 6 0.000285059 -0.000426591 -0.000486403 16 6 -0.000331760 -0.000144111 0.000009791 17 1 -0.000437474 0.000449145 -0.000270745 18 1 -0.000023338 0.000083373 0.000061027 19 1 -0.000019859 -0.000039389 -0.000075711 20 1 0.000138421 -0.000262042 0.000098211 21 1 0.000506222 -0.000063595 -0.000097514 22 1 0.000031637 0.000087686 -0.000153329 23 1 -0.000452724 0.000310544 0.000420022 24 1 0.000052263 -0.000027908 -0.000020276 25 1 -0.000010873 0.000031023 -0.000107270 26 1 -0.000057046 0.000071460 0.000033969 27 1 0.000084022 0.000012641 -0.000091675 28 1 -0.000014171 0.000043113 -0.000023977 29 1 0.000018354 -0.000022484 -0.000006234 30 1 0.000015278 -0.000059551 -0.000021911 31 1 0.000157935 -0.000145897 -0.000019224 32 1 0.000081129 -0.000051757 -0.000067051 33 1 0.000092018 -0.000066388 -0.000099589 34 1 -0.000062673 0.000328871 0.000452970 35 1 -0.000334760 0.000126334 0.000006031 36 1 0.000153999 -0.001172226 0.000887144 37 1 0.000036984 0.000141838 -0.000029974 38 1 -0.000421991 -0.000027149 0.000117833 39 1 -0.000033666 0.000009461 0.000058542 40 1 0.000115616 0.000072738 -0.000010851 41 1 -0.000101493 0.000067286 0.000032618 42 1 -0.000012314 -0.000103853 -0.000021832 ------------------------------------------------------------------- Cartesian Forces: Max 0.021930597 RMS 0.002763561 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000183( 1) 3 N 2 0.000295( 2) 1 0.000654( 42) 4 C 3 0.000233( 3) 2 0.000832( 43) 1 -0.002669( 82) 0 5 C 4 0.000194( 4) 3 0.001145( 44) 2 -0.000912( 83) 0 6 C 1 0.000022( 5) 2 0.000057( 45) 3 -0.003500( 84) 0 7 C 6 -0.000381( 6) 1 -0.002558( 46) 2 -0.002055( 85) 0 8 Si 7 -0.000386( 7) 6 0.001046( 47) 1 -0.001357( 86) 0 9 C 8 0.000022( 8) 7 -0.001338( 48) 6 0.000384( 87) 0 10 C 8 0.000208( 9) 7 -0.000527( 49) 6 0.000140( 88) 0 11 C 8 0.000053( 10) 7 0.000230( 50) 6 0.000180( 89) 0 12 Si 7 -0.000384( 11) 6 -0.001438( 51) 1 0.021469( 90) 0 13 C 12 0.000362( 12) 7 -0.002980( 52) 6 0.001457( 91) 0 14 C 12 0.000567( 13) 7 -0.003160( 53) 6 -0.004177( 92) 0 15 C 12 0.000273( 14) 7 0.001108( 54) 6 -0.000289( 93) 0 16 C 3 0.000012( 15) 2 -0.000834( 55) 1 0.000263( 94) 0 17 H 1 0.000516( 16) 2 0.000072( 56) 3 0.000794( 95) 0 18 H 2 0.000053( 17) 1 0.000080( 57) 6 -0.000143( 96) 0 19 H 4 -0.000060( 18) 3 0.000104( 58) 2 0.000068( 97) 0 20 H 5 0.000072( 19) 4 -0.000285( 59) 3 0.000478( 98) 0 21 H 7 0.000121( 20) 6 0.000183( 60) 1 0.000990( 99) 0 22 H 9 0.000050( 21) 8 0.000113( 61) 7 0.000319( 100) 0 23 H 9 0.000258( 22) 8 -0.000806( 62) 7 -0.000938( 101) 0 24 H 9 -0.000018( 23) 8 0.000085( 63) 7 -0.000083( 102) 0 25 H 10 -0.000005( 24) 8 0.000202( 64) 7 -0.000106( 103) 0 26 H 10 0.000029( 25) 8 -0.000131( 65) 7 -0.000127( 104) 0 27 H 10 -0.000063( 26) 8 0.000220( 66) 7 -0.000022( 105) 0 28 H 11 -0.000027( 27) 8 -0.000089( 67) 7 -0.000013( 106) 0 29 H 11 -0.000007( 28) 8 0.000040( 68) 7 0.000041( 107) 0 30 H 11 -0.000025( 29) 8 0.000106( 69) 7 -0.000058( 108) 0 31 H 13 -0.000183( 30) 12 0.000151( 70) 7 -0.000169( 109) 0 32 H 13 0.000096( 31) 12 0.000062( 71) 7 -0.000114( 110) 0 33 H 13 0.000038( 32) 12 0.000183( 72) 7 0.000220( 111) 0 34 H 14 -0.000259( 33) 12 0.001004( 73) 7 0.000219( 112) 0 35 H 14 -0.000011( 34) 12 0.000694( 74) 7 0.000232( 113) 0 36 H 14 0.000767( 35) 12 -0.002469( 75) 7 -0.000672( 114) 0 37 H 15 -0.000062( 36) 12 -0.000277( 76) 7 0.000033( 115) 0 38 H 15 -0.000288( 37) 12 0.000667( 77) 7 -0.000123( 116) 0 39 H 15 -0.000004( 38) 12 0.000030( 78) 7 -0.000129( 117) 0 40 H 16 -0.000023( 39) 3 -0.000009( 79) 2 0.000260( 118) 0 41 H 16 0.000113( 40) 3 -0.000007( 80) 2 -0.000108( 119) 0 42 H 16 -0.000094( 41) 3 0.000019( 81) 2 -0.000097( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.021468965 RMS 0.002155063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 54 out of a maximum of 130 on scan point 19 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 53 54 Eigenvalues --- 0.00052 0.00155 0.00351 0.00516 0.00675 Eigenvalues --- 0.01022 0.01644 0.02906 0.03655 0.04195 Eigenvalues --- 0.05519 0.07252 0.07774 0.07851 0.07932 Eigenvalues --- 0.08199 0.08283 0.08322 0.08415 0.08561 Eigenvalues --- 0.09037 0.09223 0.09434 0.09654 0.10066 Eigenvalues --- 0.10567 0.11715 0.13117 0.13943 0.15893 Eigenvalues --- 0.17166 0.17794 0.18315 0.18469 0.18757 Eigenvalues --- 0.18936 0.19589 0.19829 0.20026 0.20173 Eigenvalues --- 0.20672 0.21775 0.22036 0.22668 0.23268 Eigenvalues --- 0.23390 0.24507 0.26842 0.28435 0.29504 Eigenvalues --- 0.30032 0.30204 0.30371 0.30726 0.31225 Eigenvalues --- 0.31712 0.31758 0.31955 0.32402 0.32612 Eigenvalues --- 0.33134 0.33325 0.33381 0.33722 0.33926 Eigenvalues --- 0.34146 0.34256 0.34724 0.35118 0.35161 Eigenvalues --- 0.35597 0.36405 0.36618 0.37402 0.37619 Eigenvalues --- 0.38122 0.38379 0.38413 0.38425 0.38461 Eigenvalues --- 0.38491 0.38516 0.38543 0.38607 0.38641 Eigenvalues --- 0.38701 0.38849 0.39139 0.39289 0.39300 Eigenvalues --- 0.39520 0.40018 0.40202 0.40625 0.40822 Eigenvalues --- 0.41170 0.41246 0.41297 0.41325 0.41611 Eigenvalues --- 0.43181 0.44071 0.46168 0.47274 0.49123 Eigenvalues --- 0.51344 0.51787 0.53963 0.56283 0.57951 Eigenvalues --- 0.61623 0.68805 0.73872 0.78789 0.83821 Eigenvalues --- 1.15406 2.15391 3.50373 24.157631000.00000 RFO step: Lambda=-5.02943825D-04. Quartic linear search produced a step of 0.17716. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.58514 -0.00018 0.00001 -0.00016 -0.00015 2.58499 r2 2.52950 0.00030 -0.00005 0.00052 0.00047 2.52997 r3 2.54626 0.00023 0.00009 0.00020 0.00029 2.54654 r4 2.57088 0.00019 -0.00009 -0.00007 -0.00016 2.57071 r5 2.64321 0.00002 -0.00016 0.00051 0.00035 2.64355 r6 2.89187 -0.00038 -0.00036 -0.00346 -0.00382 2.88805 r7 3.72594 -0.00039 0.00044 0.00131 0.00174 3.72769 r8 3.57174 0.00002 -0.00065 -0.00267 -0.00332 3.56842 r9 3.55198 0.00021 0.00012 0.00125 0.00137 3.55336 r10 3.56690 0.00005 0.00013 0.00119 0.00132 3.56822 r11 3.66577 -0.00038 0.00010 -0.00093 -0.00082 3.66494 r12 3.56367 0.00036 0.00026 0.00245 0.00272 3.56639 r13 3.58043 0.00057 -0.00062 0.00586 0.00524 3.58567 r14 3.55859 0.00027 -0.00012 -0.00064 -0.00076 3.55783 r15 2.82600 0.00001 -0.00003 -0.00015 -0.00018 2.82582 r16 2.00825 0.00052 -0.00008 0.00080 0.00072 2.00898 r17 2.01960 0.00005 -0.00001 -0.00006 -0.00008 2.01953 r18 2.02101 -0.00006 0.00001 0.00004 0.00005 2.02105 r19 2.01319 0.00007 -0.00005 -0.00027 -0.00032 2.01287 r20 2.06732 0.00012 -0.00004 0.00105 0.00101 2.06834 r21 2.05707 0.00005 0.00007 0.00015 0.00022 2.05729 r22 2.05231 0.00026 -0.00013 0.00023 0.00010 2.05241 r23 2.05711 -0.00002 0.00004 0.00012 0.00016 2.05727 r24 2.05883 -0.00001 0.00001 -0.00002 -0.00001 2.05882 r25 2.04932 0.00003 -0.00008 -0.00062 -0.00070 2.04862 r26 2.04971 -0.00006 0.00004 0.00077 0.00081 2.05052 r27 2.05655 -0.00003 -0.00002 -0.00011 -0.00013 2.05642 r28 2.05625 -0.00001 0.00010 0.00035 0.00045 2.05669 r29 2.05043 -0.00002 -0.00010 -0.00034 -0.00044 2.04999 r30 2.05586 -0.00018 -0.00012 -0.00130 -0.00142 2.05445 r31 2.04546 0.00010 0.00011 0.00025 0.00036 2.04581 r32 2.05642 0.00004 -0.00001 0.00049 0.00048 2.05690 r33 2.05876 -0.00026 0.00003 -0.00111 -0.00108 2.05768 r34 2.05896 -0.00001 0.00010 -0.00140 -0.00130 2.05766 r35 2.04654 0.00077 -0.00007 0.00304 0.00296 2.04951 r36 2.05535 -0.00006 0.00007 0.00073 0.00081 2.05616 r37 2.05537 -0.00029 -0.00004 -0.00092 -0.00096 2.05441 r38 2.05624 0.00000 -0.00002 -0.00005 -0.00007 2.05617 r39 2.03968 -0.00002 0.00005 0.00047 0.00052 2.04020 r40 2.03632 0.00011 -0.00001 -0.00003 -0.00004 2.03628 r41 2.03935 -0.00009 -0.00004 -0.00044 -0.00048 2.03887 a1 2.12177 0.00065 -0.00006 -0.00052 -0.00058 2.12119 a2 2.08172 0.00083 0.00000 0.00037 0.00037 2.08209 a3 2.11703 0.00114 0.00002 0.00069 0.00071 2.11774 a4 2.11711 0.00006 0.00008 -0.00051 -0.00043 2.11668 a5 2.16428 -0.00256 -0.00044 -0.00794 -0.00837 2.15590 a6 1.90289 0.00105 -0.00012 0.00327 0.00315 1.90604 a7 1.91120 -0.00134 -0.00019 -0.00408 -0.00427 1.90693 a8 2.00804 -0.00053 0.00046 0.00303 0.00349 2.01153 a9 1.90195 0.00023 0.00027 0.00212 0.00239 1.90434 a10 2.03259 -0.00144 0.00092 0.00391 0.00482 2.03742 a11 1.93276 -0.00298 -0.00195 -0.02346 -0.02541 1.90735 a12 1.94812 -0.00316 0.00191 0.00180 0.00370 1.95182 a13 1.90940 0.00111 -0.00009 -0.00106 -0.00115 1.90825 a14 2.11628 -0.00083 0.00023 0.00066 0.00089 2.11717 a15 2.05276 0.00007 0.00029 0.00138 0.00167 2.05443 a16 2.11902 0.00008 0.00002 0.00050 0.00052 2.11954 a17 2.03649 0.00010 -0.00004 -0.00027 -0.00032 2.03618 a18 2.05957 -0.00029 0.00005 -0.00008 -0.00002 2.05955 a19 1.84493 0.00018 0.00014 -0.00083 -0.00069 1.84424 a20 1.89666 0.00011 -0.00017 0.00445 0.00428 1.90095 a21 2.02013 -0.00081 0.00170 0.00059 0.00229 2.02242 a22 1.93947 0.00009 -0.00140 -0.00647 -0.00787 1.93160 a23 1.86079 0.00020 -0.00017 0.00062 0.00046 1.86125 a24 1.98028 -0.00013 -0.00010 -0.00186 -0.00195 1.97832 a25 1.98977 0.00022 0.00034 0.00167 0.00201 1.99178 a26 1.89881 -0.00009 -0.00024 -0.00182 -0.00206 1.89674 a27 1.94711 0.00004 -0.00034 0.00001 -0.00033 1.94678 a28 1.99623 0.00011 0.00062 0.00214 0.00276 1.99899 a29 1.88797 0.00015 0.00080 0.00988 0.01068 1.89865 a30 1.98916 0.00006 -0.00081 -0.00468 -0.00549 1.98366 a31 1.96284 0.00018 0.00020 -0.00279 -0.00259 1.96025 a32 1.87699 0.00100 -0.00265 0.00821 0.00556 1.88255 a33 1.90708 0.00069 0.00113 0.01866 0.01980 1.92688 a34 2.07438 -0.00247 0.00161 -0.02847 -0.02686 2.04751 a35 1.97753 -0.00028 -0.00069 -0.01156 -0.01225 1.96528 a36 1.95173 0.00067 0.00035 0.00703 0.00738 1.95911 a37 1.91637 0.00003 0.00025 0.00340 0.00365 1.92001 a38 1.90257 -0.00001 0.00008 0.00068 0.00076 1.90334 a39 1.89900 -0.00001 -0.00001 -0.00002 -0.00003 1.89897 a40 1.90200 0.00002 -0.00005 -0.00042 -0.00047 1.90153 d1 0.00900 -0.00267 0.00001 0.00020 0.00021 0.00921 d2 -0.01685 -0.00091 -0.00001 0.00204 0.00203 -0.01482 d3 0.03018 -0.00350 -0.00002 -0.00478 -0.00480 0.02538 d4 3.24756 -0.00205 0.00014 -0.01024 -0.01010 3.23746 d6 4.75236 0.00038 -0.00630 -0.01826 -0.02455 4.72781 d7 2.67813 0.00014 -0.00555 -0.01801 -0.02356 2.65458 d8 0.59499 0.00018 -0.00509 -0.01732 -0.02241 0.57257 d10 3.05118 0.00146 -0.00284 -0.03217 -0.03501 3.01616 d11 1.07423 -0.00418 -0.00226 -0.04929 -0.05156 1.02268 d12 5.20883 -0.00029 -0.00210 -0.02814 -0.03024 5.17858 d13 3.14461 0.00026 0.00136 0.01627 0.01763 3.16224 d14 3.14785 0.00079 0.00061 0.00820 0.00881 3.15666 d15 3.15905 -0.00014 -0.00013 -0.00540 -0.00553 3.15352 d16 3.11304 0.00007 -0.00002 0.00277 0.00275 3.11579 d17 3.11048 0.00048 0.00019 0.00314 0.00332 3.11380 d18 8.09504 0.00099 0.00095 0.00745 0.00840 8.10345 d19 3.32252 0.00032 -0.01881 -0.08960 -0.10841 3.21411 d20 1.23503 -0.00094 -0.02016 -0.09868 -0.11883 1.11619 d21 5.37104 -0.00008 -0.01968 -0.08899 -0.10867 5.26238 d22 3.15978 -0.00011 0.00384 0.00335 0.00720 3.16697 d23 1.10656 -0.00013 0.00412 0.00515 0.00927 1.11583 d24 5.21405 -0.00002 0.00393 0.00527 0.00920 5.22324 d25 2.99465 -0.00001 -0.00375 -0.02724 -0.03099 2.96366 d26 0.93884 0.00004 -0.00328 -0.02587 -0.02915 0.90969 d27 5.08352 -0.00006 -0.00355 -0.02794 -0.03149 5.05203 d28 3.69986 -0.00017 0.00780 0.01802 0.02581 3.72568 d29 1.61957 -0.00011 0.00766 0.01460 0.02226 1.64183 d30 5.75360 0.00022 0.00841 0.02381 0.03223 5.78583 d31 3.04277 0.00022 -0.03035 0.01019 -0.02017 3.02260 d32 1.02895 0.00023 -0.02960 -0.00905 -0.03865 0.99031 d33 5.16043 -0.00067 -0.03280 -0.01112 -0.04391 5.11651 d34 1.09137 0.00003 0.00274 -0.02061 -0.01787 1.07350 d35 -1.02882 -0.00012 0.00298 -0.01770 -0.01472 -1.04354 d36 3.18178 -0.00013 0.00234 -0.02603 -0.02369 3.15809 d37 -4.30280 0.00026 -0.01401 -0.17425 -0.18826 -4.49106 d38 -0.10827 -0.00011 -0.01443 -0.17883 -0.19327 -0.30154 d39 -2.19306 -0.00010 -0.01396 -0.17429 -0.18825 -2.38131 d5 10.07258 -0.00136 0.00092 -0.00621 -0.00529 10.06729 d9 6.02139 0.02147 0.00000 0.00000 0.00000 6.02139 Item Value Threshold Converged? Maximum Force 0.004177 0.002500 NO RMS Force 0.000900 0.001667 YES Maximum Displacement 0.193269 0.010000 NO RMS Displacement 0.037160 0.006667 NO Predicted change in Energy=-2.892703D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.367917( 1) 3 3 N 2 1.338800( 2) 1 121.535( 42) 4 4 C 3 1.347573( 3) 2 119.295( 43) 1 0.528( 82) 0 5 5 C 4 1.360364( 4) 3 121.338( 44) 2 -0.849( 83) 0 6 6 C 1 1.398909( 5) 2 121.277( 45) 3 1.454( 84) 0 7 7 C 6 1.528292( 6) 1 123.524( 46) 2 185.493( 85) 0 8 8 Si 7 1.972606( 7) 6 109.208( 47) 1 576.813( 86) 0 9 9 C 8 1.888329( 8) 7 109.259( 48) 6 270.884( 87) 0 10 10 C 8 1.880355( 9) 7 115.252( 49) 6 152.096( 88) 0 11 11 C 8 1.888221( 10) 7 109.111( 50) 6 32.806( 89) 0 12 12 Si 7 1.939404( 11) 6 116.735( 51) 1 345.000( 90) 0 13 13 C 12 1.887252( 12) 7 109.283( 52) 6 172.813( 91) 0 14 14 C 12 1.897456( 13) 7 111.831( 53) 6 58.595( 92) 0 15 15 C 12 1.882721( 14) 7 109.334( 54) 6 296.711( 93) 0 16 16 C 3 1.495359( 15) 2 121.305( 55) 1 181.183( 94) 0 17 17 H 1 1.063106( 16) 2 117.710( 56) 3 180.863( 95) 0 18 18 H 2 1.068688( 17) 1 121.441( 57) 6 180.683( 96) 0 19 19 H 4 1.069496( 18) 3 116.664( 58) 2 178.521( 97) 0 20 20 H 5 1.065164( 19) 4 118.004( 59) 3 178.408( 98) 0 21 21 H 7 1.094518( 20) 6 105.667( 60) 1 464.293( 99) 0 22 22 H 9 1.088672( 21) 8 108.916( 61) 7 184.155(100) 0 23 23 H 9 1.086090( 22) 8 115.876( 62) 7 63.953(101) 0 24 24 H 9 1.088660( 23) 8 110.673( 63) 7 301.512(102) 0 25 25 H 10 1.089481( 24) 8 106.642( 64) 7 181.454(103) 0 26 26 H 10 1.084084( 25) 8 113.349( 65) 7 63.932(104) 0 27 27 H 10 1.085087( 26) 8 114.120( 66) 7 299.270(105) 0 28 28 H 11 1.088210( 27) 8 108.675( 67) 7 169.805(106) 0 29 29 H 11 1.088356( 28) 8 111.542( 68) 7 52.121(107) 0 30 30 H 11 1.084807( 29) 8 114.534( 69) 7 289.460(108) 0 31 31 H 13 1.087166( 30) 12 108.784( 70) 7 213.465(109) 0 32 32 H 13 1.082598( 31) 12 113.656( 71) 7 94.070(110) 0 33 33 H 13 1.088463( 32) 12 112.314( 72) 7 331.504(111) 0 34 34 H 14 1.088878( 33) 12 107.862( 73) 7 173.182(112) 0 35 35 H 14 1.088866( 34) 12 110.402( 74) 7 56.740(113) 0 36 36 H 14 1.084551( 35) 12 117.314( 75) 7 293.155(114) 0 37 37 H 15 1.088070( 36) 12 112.602( 76) 7 61.507(115) 0 38 38 H 15 1.087148( 37) 12 112.249( 77) 7 -59.791(116) 0 39 39 H 15 1.088078( 38) 12 110.009( 78) 7 180.945(117) 0 40 40 H 16 1.079627( 39) 3 109.053( 79) 2 -257.319(118) 0 41 41 H 16 1.077554( 40) 3 108.803( 80) 2 -17.277(119) 0 42 42 H 16 1.078924( 41) 3 108.950( 81) 2 -136.439(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.367917 3 7 0 1.141084 0.000000 2.068142 4 6 0 2.317728 0.010829 1.411374 5 6 0 2.369304 0.004531 0.052003 6 6 0 1.195217 -0.030341 -0.726280 7 6 0 1.261252 0.089978 -2.248396 8 14 0 2.691396 -1.084819 -2.930830 9 6 0 4.319635 -0.129046 -2.964322 10 6 0 2.439253 -1.721391 -4.682096 11 6 0 2.814702 -2.612992 -1.828624 12 14 0 -0.401423 -0.156071 -3.216001 13 6 0 -0.128317 0.252045 -5.038245 14 6 0 -1.725931 1.088418 -2.670781 15 6 0 -1.024975 -1.912104 -2.947359 16 6 0 1.135209 -0.026372 3.563257 17 1 0 -0.941074 0.014179 -0.494342 18 1 0 -0.911698 0.012265 1.925366 19 1 0 3.202374 0.035039 2.011904 20 1 0 3.327295 0.039842 -0.412303 21 1 0 1.609761 1.107834 -2.449595 22 1 0 5.088673 -0.757499 -3.410232 23 1 0 4.700758 0.191986 -1.999295 24 1 0 4.231777 0.758050 -3.589241 25 1 0 3.287083 -2.368659 -4.903899 26 1 0 2.435902 -0.935353 -5.428668 27 1 0 1.543084 -2.319269 -4.811857 28 1 0 3.471819 -3.336079 -2.307731 29 1 0 1.847188 -3.095942 -1.705359 30 1 0 3.217365 -2.423511 -0.839298 31 1 0 -1.039526 0.688541 -5.439616 32 1 0 0.108488 -0.611914 -5.646125 33 1 0 0.662812 0.985383 -5.183446 34 1 0 -2.583153 0.975257 -3.332613 35 1 0 -1.363182 2.107566 -2.794794 36 1 0 -2.106868 0.998634 -1.659308 37 1 0 -1.236100 -2.125489 -1.901514 38 1 0 -0.314639 -2.658651 -3.293742 39 1 0 -1.949622 -2.067391 -3.499470 40 1 0 1.368578 -1.025562 3.899045 41 1 0 0.156616 0.259937 3.911831 42 1 0 1.865652 0.678449 3.928983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367917 0.000000 3 N 2.362050 1.338800 0.000000 4 C 2.713661 2.318161 1.347573 0.000000 5 C 2.369879 2.710212 2.360797 1.360364 0.000000 6 C 1.398909 2.411457 2.795110 2.414806 1.409049 7 C 2.579562 3.831002 4.319148 3.810029 2.554783 8 Si 4.124343 5.186489 5.345093 4.493863 3.191820 9 C 5.240525 6.119166 5.953615 4.813928 3.594419 10 C 5.552942 6.746540 7.086193 6.336066 5.039384 11 C 4.253721 4.996814 4.981316 4.198691 3.253700 12 Si 3.244712 4.604107 5.506891 5.369751 4.287489 13 C 5.046177 6.412402 7.223270 6.902094 5.675385 14 C 3.361036 4.524884 5.644627 5.846055 5.035803 15 C 3.659732 4.829940 5.788194 5.819784 4.918412 16 C 3.739812 2.471621 1.495359 2.455675 3.721942 17 H 1.063106 2.086583 3.301803 3.775123 3.355173 18 H 2.130347 1.068688 2.057778 3.270074 3.778164 19 H 3.782088 3.266672 2.062355 1.069496 2.129824 20 H 3.352980 3.773813 3.306617 2.084674 1.065164 21 H 3.133551 4.288593 4.675136 4.075747 2.837635 22 H 6.172364 7.021332 6.794839 5.613942 4.467966 23 H 5.111866 5.785508 5.408529 4.164650 3.111052 24 H 5.600466 6.561706 6.490993 5.406299 4.158756 25 H 6.361107 7.466668 7.669759 6.817938 5.570934 26 H 6.023200 7.280253 7.665090 6.906186 5.561076 27 H 5.560043 6.778622 7.271519 6.690144 5.453422 28 H 5.339342 6.057503 5.975785 5.134731 4.235984 29 H 3.988133 4.737297 4.931809 4.425772 3.601924 30 H 4.114519 4.593108 4.317124 3.435242 2.721950 31 H 5.580692 6.920781 7.848285 7.659407 6.499682 32 H 5.680223 7.041520 7.807087 7.421377 6.161165 33 H 5.317745 6.658127 7.333842 6.868781 5.593220 34 H 4.327830 5.451494 6.632437 6.888699 6.076575 35 H 3.756458 4.860892 5.861854 5.969695 5.143779 36 H 2.861724 3.821028 5.043842 5.475572 4.894174 37 H 3.108280 4.090823 5.091844 5.307427 4.620839 38 H 4.244545 5.375732 6.159330 6.016111 5.048771 39 H 4.507929 5.636186 6.695138 6.829763 5.963132 40 H 4.257621 3.054732 2.110862 2.857184 4.106370 41 H 3.923585 2.561951 2.106166 3.314325 4.456400 42 H 4.402029 3.240372 2.109034 2.643567 3.967217 6 7 8 9 10 6 C 0.000000 7 C 1.528292 0.000000 8 Si 2.865400 1.972606 0.000000 9 C 3.844550 3.148686 1.888329 0.000000 10 C 4.478366 3.254480 1.880355 3.003690 0.000000 11 C 3.241602 3.145706 1.888221 3.118433 3.013008 12 Si 2.960368 1.939404 3.241824 4.727839 3.559368 13 C 4.519350 3.120965 3.765526 4.922465 3.257869 14 C 3.683180 3.177822 4.929844 6.173917 5.411947 15 C 3.661076 3.118287 3.807372 5.634220 3.878989 16 C 4.289958 5.814184 6.761301 7.263635 8.518184 17 H 2.149305 2.816504 4.509890 5.813465 5.654741 18 H 3.387053 4.706171 6.145610 7.162113 7.608744 19 H 3.395675 4.682001 5.093702 5.102746 6.962545 20 H 2.156216 2.764468 2.830584 2.743366 4.703370 21 H 2.106444 1.094518 2.491836 3.022951 3.698193 22 H 4.784491 4.088670 2.466556 1.088672 3.092920 23 H 3.736150 3.450023 2.556467 1.086090 3.996603 24 H 4.247211 3.326890 2.490470 1.088660 3.248862 25 H 5.224571 4.147358 2.428187 3.137514 1.089481 26 H 4.946798 3.541925 2.515316 3.204932 1.084084 27 H 4.695971 3.529197 2.526014 3.989950 1.085087 28 H 4.314141 4.077744 2.462821 3.381563 3.051396 29 H 3.283531 3.284555 2.501816 4.062076 3.331800 30 H 3.135143 3.482752 2.538355 3.315916 3.983155 31 H 5.265587 3.979415 4.833073 5.959542 4.299246 32 H 5.071892 3.655965 3.777285 5.015874 2.755496 33 H 4.602334 3.126403 3.670854 4.420274 3.276236 34 H 4.698966 4.091295 5.676813 7.000258 5.858121 35 H 3.923621 3.355125 5.162308 6.109467 5.716759 36 H 3.582330 3.537925 5.383389 6.653921 6.099426 37 H 3.417912 3.356396 4.191386 5.998461 4.626354 38 H 3.972347 3.336337 3.412462 5.289983 3.223337 39 H 4.661563 4.065605 4.777850 6.583855 4.558568 40 H 4.734358 6.248758 6.957050 7.524512 8.675626 41 H 4.761830 6.260792 7.419939 8.047578 9.109977 42 H 4.756400 6.234711 7.130779 7.361503 8.957619 11 12 13 14 15 11 C 0.000000 12 Si 4.278404 0.000000 13 C 5.212626 1.887252 0.000000 14 C 5.918363 1.897456 2.976033 0.000000 15 C 4.060287 1.882721 3.139959 3.093698 0.000000 16 C 6.211576 6.952438 8.698267 6.949253 7.114105 17 H 4.773698 2.779862 4.622143 2.550858 3.120080 18 H 5.905123 5.169368 7.011637 4.790162 5.240179 19 H 4.681027 6.352548 7.800333 6.879342 6.801186 20 H 3.050614 4.669308 5.778029 5.633412 5.401745 21 H 3.960055 2.495936 3.233326 3.343074 4.038518 22 H 3.333959 5.526354 5.557570 7.098804 6.238914 23 H 3.384411 5.256783 5.706031 6.523559 6.173333 24 H 4.058546 4.737242 4.622345 6.037135 5.930866 25 H 3.120923 4.620565 4.307099 6.486024 4.757135 26 H 3.989773 3.681520 2.852641 5.387248 4.369051 27 H 3.256219 3.317723 3.075140 5.184881 3.199541 28 H 1.088210 5.093075 5.769863 6.835539 4.760040 29 H 1.088356 3.997641 5.120524 5.586420 3.345647 30 H 1.084807 4.887292 5.998612 6.334363 4.764756 31 H 6.228520 2.462725 1.087166 2.880538 3.602071 32 H 5.089325 2.524541 1.082598 3.887016 3.202901 33 H 5.369708 2.511245 1.088463 3.468457 4.030402 34 H 6.653898 2.460376 3.075457 1.088878 3.303513 35 H 6.377450 2.495285 3.162423 1.088866 4.036757 36 H 6.106911 2.581700 3.986135 1.084551 3.361839 37 H 4.080683 2.510611 4.088879 3.340793 1.088070 38 H 3.455637 2.505291 3.398552 4.052203 1.087148 39 H 5.078208 2.475969 3.326374 3.270457 1.088078 40 H 6.116976 7.383277 9.151400 7.563565 7.306729 41 H 6.947803 7.161736 8.954614 6.896459 7.291255 42 H 6.699576 7.542337 9.196136 7.524921 7.896250 16 17 18 19 20 16 C 0.000000 17 H 4.558147 0.000000 18 H 2.621833 2.419887 0.000000 19 H 2.585274 4.842506 4.115046 0.000000 20 H 4.540342 4.269234 4.840922 2.427428 0.000000 21 H 6.137264 3.394975 5.167041 4.857188 2.870729 22 H 8.049470 6.742087 8.066325 5.795325 3.567321 23 H 6.610810 5.841812 6.850908 4.284799 2.104303 24 H 7.833407 6.073724 7.577758 5.740665 3.380361 25 H 9.044866 6.557394 8.362860 7.322108 5.096756 26 H 9.130869 6.054184 8.135492 7.542629 5.187437 27 H 8.692886 5.500632 7.540038 7.406735 5.301404 28 H 7.133190 5.829771 6.953110 5.486008 3.874323 29 H 6.139013 4.349002 5.518565 5.045554 3.700791 30 H 5.428088 4.832592 5.534035 3.764844 2.502503 31 H 9.289365 4.992013 7.397071 8.599182 6.690576 32 H 9.284920 5.294756 7.665367 8.284690 6.178867 33 H 8.817688 5.050087 7.345832 7.689317 5.545928 34 H 7.898259 3.416998 5.600666 7.932225 6.658574 35 H 7.156848 3.138873 5.184017 6.945792 5.652639 36 H 6.231925 1.919732 3.905284 6.526436 5.657246 37 H 6.316100 2.577858 4.395480 6.299427 5.266022 38 H 7.486614 3.920852 5.893162 6.911963 5.371056 39 H 7.972707 3.792216 5.901788 7.831892 6.466598 40 H 1.079627 5.071233 3.189381 2.837073 4.853801 41 H 1.077554 4.547492 2.269070 3.596797 5.366544 42 H 1.078924 5.280603 3.488834 2.424045 4.625039 21 22 23 24 25 21 H 0.000000 22 H 4.062648 0.000000 23 H 3.255121 1.744345 0.000000 24 H 2.880296 1.750200 1.751656 0.000000 25 H 4.574169 2.841233 4.122148 3.520949 0.000000 26 H 3.705671 3.338100 4.261581 3.078356 1.747644 27 H 4.162903 4.120058 4.918110 4.265413 1.747125 28 H 4.820348 3.237098 3.748689 4.356799 2.776710 29 H 4.275745 4.345358 4.363454 4.908006 3.582303 30 H 4.200934 3.589859 3.222867 4.325915 4.065568 31 H 4.016809 6.615455 6.710681 5.587070 5.324755 32 H 3.927997 5.461012 5.919001 4.807191 3.706821 33 H 2.895799 5.076433 5.203202 3.915442 4.267850 34 H 4.286937 7.865455 7.446249 6.823218 6.936165 35 H 3.155475 7.086169 6.408872 5.809983 6.790426 36 H 3.801291 7.610883 6.863676 6.630304 7.138679 37 H 4.342084 6.644575 6.373895 6.407877 5.434394 38 H 4.313040 5.729199 5.912354 5.694827 3.955894 39 H 4.884005 7.159705 7.182121 6.797122 5.430126 40 H 6.701849 8.205881 6.883042 8.213014 9.109137 41 H 6.580145 8.886674 7.456224 8.551090 9.717327 42 H 6.398133 8.143333 6.589306 7.882168 9.451198 26 27 28 29 30 26 H 0.000000 27 H 1.758637 0.000000 28 H 4.071470 3.320327 0.000000 29 H 4.344855 3.216524 1.749270 0.000000 30 H 4.887496 4.312227 1.747519 1.754882 0.000000 31 H 3.836111 4.013835 6.808708 6.049802 6.997779 32 H 2.359821 2.380994 5.466073 4.972234 6.004381 33 H 2.625492 3.440012 5.902143 5.491543 6.084235 34 H 5.764962 5.483420 7.503379 6.233020 7.170373 35 H 5.534409 5.666726 7.297105 6.210462 6.733204 36 H 6.211693 5.853989 7.094500 5.692295 6.382080 37 H 5.228847 4.028834 4.878017 3.238352 4.588079 38 H 3.884989 2.423012 3.970943 2.718028 4.307509 39 H 4.923021 3.739625 5.694018 4.323484 5.822464 40 H 9.389012 8.808174 6.948825 5.993736 5.274862 41 H 9.688591 9.202028 7.912323 6.758164 6.256382 42 H 9.512896 9.246223 7.588993 6.781753 5.846862 31 32 33 34 35 31 H 0.000000 32 H 1.746930 0.000000 33 H 1.746909 1.752913 0.000000 34 H 2.627633 3.887979 3.736572 0.000000 35 H 3.018852 4.206123 3.327101 1.749200 0.000000 36 H 3.940318 4.836980 4.482281 1.739926 1.752749 37 H 4.524994 4.256869 4.904535 3.671133 4.328146 38 H 4.041526 3.146725 4.219642 4.284035 4.905631 39 H 3.491075 3.310945 4.356605 3.112380 4.274429 40 H 9.795290 9.636867 9.329182 8.480350 7.879498 41 H 9.437374 9.597759 9.138193 7.778174 7.120558 42 H 9.808711 9.820151 9.196597 8.521194 7.594533 36 37 38 39 40 36 H 0.000000 37 H 3.252236 0.000000 38 H 4.388530 1.752613 0.000000 39 H 3.579306 1.750986 1.750738 0.000000 40 H 6.860858 6.452958 7.565473 8.175199 0.000000 41 H 6.058599 6.436218 7.788487 8.048607 1.766784 42 H 6.863850 7.174792 8.249707 8.790784 1.775284 41 42 41 H 0.000000 42 H 1.759617 0.000000 Interatomic angles: C1-C2-N3=121.5353 C2-N3-C4=119.2947 N3-C4-C5=121.3378 C2-C1-C6=121.277 C1-C6-C7=123.5241 C6-C7-Si8=109.2079 C7-Si8-C9=109.2591 C7-Si8-C10=115.2523 C9-Si8-C10=105.6914 C7-Si8-C11=109.1108 C9-Si8-C11=111.3264 C10-Si8-C11=106.1662 C6-C7-Si12=116.7354 Si8-C7-Si12=111.925 C7-Si12-C13=109.2831 C7-Si12-C14=111.8311 C13-Si12-C14=103.6876 C7-Si12-C15=109.3344 C13-Si12-C15=112.7927 C14-Si12-C15=109.8493 C2-N3-C16=121.3047 C4-N3-C16=119.3974 C2-C1-H17=117.7101 C6-C1-H17=121.0102 C1-C2-H18=121.441 N3-C2-H18=117.0195 N3-C4-H19=116.6643 C5-C4-H19=121.9948 C4-C5-H20=118.0036 C6-C7-H21=105.6674 Si8-C7-H21=105.0343 Si12-C7-H21=107.4125 Si8-C9-H22=108.9163 Si8-C9-H23=115.8763 H22-C9-H23=106.6593 Si8-C9-H24=110.6726 H22-C9-H24=106.9944 H23-C9-H24=107.3077 Si8-C10-H25=106.6417 Si8-C10-H26=113.3495 H25-C10-H26=107.036 Si8-C10-H27=114.1205 H25-C10-H27=106.9187 H26-C10-H27=108.3368 Si8-C11-H28=108.6754 Si8-C11-H29=111.5424 H28-C11-H29=106.9666 Si8-C11-H30=114.5336 H28-C11-H30=107.0641 H29-C11-H30=107.7094 Si12-C13-H31=108.7844 Si12-C13-H32=113.6556 H31-C13-H32=107.2443 Si12-C13-H33=112.3139 H31-C13-H33=106.8244 H32-C13-H33=107.6848 Si12-C14-H34=107.8621 Si12-C14-H35=110.4019 H34-C14-H35=106.8767 Si12-C14-H36=117.3139 H34-C14-H36=106.364 H35-C14-H36=107.5005 Si12-C15-H37=112.6023 Si12-C15-H38=112.2488 H37-C15-H38=107.3593 Si12-C15-H39=110.0086 H37-C15-H39=107.1483 H38-C15-H39=107.1922 N3-C16-H40=109.0531 N3-C16-H41=108.803 H40-C16-H41=109.9744 N3-C16-H42=108.9496 H40-C16-H42=110.6601 H41-C16-H42=109.3664 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.596862 1.224044 0.060553 2 6 0 2.955425 1.222795 0.220251 3 7 0 3.685243 0.122050 0.000904 4 6 0 3.069641 -1.008863 -0.396617 5 6 0 1.720410 -1.059018 -0.562894 6 6 0 0.908140 0.064355 -0.310564 7 6 0 -0.588007 0.034035 -0.620890 8 14 0 -1.355191 -1.656130 0.046903 9 6 0 -1.231589 -2.972031 -1.301768 10 6 0 -3.173879 -1.580503 0.518482 11 6 0 -0.429175 -2.181866 1.606221 12 14 0 -1.626845 1.572538 -0.059543 13 6 0 -3.382366 1.419291 -0.735102 14 6 0 -0.984893 3.179495 -0.837956 15 6 0 -1.576897 1.707085 1.817699 16 6 0 5.166982 0.119345 0.202252 17 1 0 1.079145 2.135540 0.237583 18 1 0 3.482975 2.104502 0.514154 19 1 0 3.695451 -1.855859 -0.583117 20 1 0 1.292127 -1.972805 -0.903692 21 1 0 -0.662521 -0.031453 -1.710903 22 1 0 -1.722163 -3.879949 -0.955025 23 1 0 -0.225468 -3.255089 -1.597049 24 1 0 -1.754823 -2.651163 -2.200906 25 1 0 -3.441627 -2.569586 0.888611 26 1 0 -3.826788 -1.367835 -0.320399 27 1 0 -3.397192 -0.875183 1.312250 28 1 0 -0.966765 -3.006985 2.069229 29 1 0 -0.390378 -1.377471 2.338315 30 1 0 0.586890 -2.520650 1.434048 31 1 0 -3.759214 2.414068 -0.959454 32 1 0 -4.076403 0.962095 -0.041341 33 1 0 -3.420021 0.851466 -1.662954 34 1 0 -1.680791 3.976484 -0.580681 35 1 0 -0.982174 3.100551 -1.923953 36 1 0 -0.001941 3.521983 -0.533390 37 1 0 -0.568634 1.853003 2.199815 38 1 0 -1.983714 0.824306 2.304622 39 1 0 -2.170609 2.557790 2.145909 40 1 0 5.394803 -0.371315 1.136567 41 1 0 5.515981 1.138516 0.227033 42 1 0 5.631716 -0.398014 -0.622635 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5681761 0.3062074 0.2305298 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1424.7686498780 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65765272 A.U. after 16 cycles Convg = 0.5939D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000965195 -0.009641396 -0.000082309 2 6 -0.000277139 -0.000027740 -0.000118760 3 7 0.002197576 -0.000061901 -0.000004702 4 6 -0.000397388 0.000027027 0.000222774 5 6 -0.000183337 0.000175640 -0.000686437 6 6 0.000457985 0.019103501 0.002239547 7 6 0.002338841 -0.015987376 -0.001207006 8 14 -0.000475035 -0.000244195 0.000052309 9 6 0.000347155 -0.000037083 0.000155345 10 6 -0.000321364 0.000044346 -0.000082321 11 6 -0.000108741 -0.000116149 -0.000017336 12 14 -0.000651113 0.007030160 0.000732435 13 6 -0.000040213 -0.000152411 0.000304191 14 6 -0.000174444 -0.000260711 -0.000167682 15 6 0.000292081 -0.000350374 -0.000477764 16 6 -0.001219992 0.000085332 0.000020942 17 1 0.000949718 -0.000548459 0.000919311 18 1 -0.000112120 0.000006413 0.000257398 19 1 -0.000099634 -0.000051234 -0.000237337 20 1 0.000249194 -0.000034499 -0.000109165 21 1 -0.000306722 0.000009971 -0.000267578 22 1 -0.000004142 0.000174485 -0.000199734 23 1 -0.000437192 0.000187144 0.000369729 24 1 0.000134739 -0.000018208 -0.000081452 25 1 -0.000044547 -0.000038674 -0.000037532 26 1 0.000035176 0.000148539 -0.000111447 27 1 0.000292191 0.000230171 -0.000115776 28 1 -0.000022683 0.000009417 -0.000030744 29 1 0.000027153 -0.000014503 -0.000036095 30 1 -0.000027856 -0.000114175 -0.000028290 31 1 -0.000323352 0.000072488 0.000014053 32 1 -0.000148646 -0.000250534 -0.000102645 33 1 -0.000075543 -0.000045675 0.000139522 34 1 0.000068916 0.000345240 -0.000459639 35 1 -0.000048254 -0.000006266 0.000111475 36 1 -0.000355456 0.000331131 -0.001007689 37 1 -0.000085319 0.000032367 -0.000067860 38 1 -0.000385595 0.000031478 0.000182102 39 1 0.000005931 0.000000894 0.000019196 40 1 0.000226771 0.000175020 -0.000034827 41 1 -0.000329356 0.000040209 0.000151279 42 1 -0.000003052 -0.000259409 -0.000119480 ------------------------------------------------------------------- Cartesian Forces: Max 0.019103501 RMS 0.002505267 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000658( 1) 3 N 2 -0.000041( 2) 1 -0.001449( 42) 4 C 3 0.000019( 3) 2 -0.002506( 43) 1 0.000499( 82) 0 5 C 4 0.000797( 4) 3 0.000116( 44) 2 0.000323( 83) 0 6 C 1 -0.000157( 5) 2 -0.002645( 45) 3 0.001469( 84) 0 7 C 6 0.001679( 6) 1 0.006090( 46) 2 0.001146( 85) 0 8 Si 7 -0.000508( 7) 6 0.001990( 47) 1 0.000519( 86) 0 9 C 8 0.000186( 8) 7 -0.001833( 48) 6 0.000974( 87) 0 10 C 8 0.000198( 9) 7 -0.000888( 49) 6 0.001738( 88) 0 11 C 8 0.000116( 10) 7 0.000323( 50) 6 0.001135( 89) 0 12 Si 7 0.001176( 11) 6 0.007338( 51) 1 0.023452( 90) 0 13 C 12 -0.000509( 12) 7 0.002272( 52) 6 0.000454( 91) 0 14 C 12 0.000186( 13) 7 0.005011( 53) 6 0.004325( 92) 0 15 C 12 0.000275( 14) 7 0.001348( 54) 6 -0.000391( 93) 0 16 C 3 0.000022( 15) 2 -0.003355( 55) 1 0.000025( 94) 0 17 H 1 -0.001275( 16) 2 -0.000740( 56) 3 -0.000950( 95) 0 18 H 2 0.000230( 17) 1 0.000325( 57) 6 -0.000008( 96) 0 19 H 4 -0.000217( 18) 3 0.000284( 58) 2 0.000083( 97) 0 20 H 5 0.000271( 19) 4 -0.000019( 59) 3 0.000078( 98) 0 21 H 7 -0.000039( 20) 6 0.000568( 60) 1 -0.000593( 99) 0 22 H 9 -0.000022( 21) 8 0.000207( 61) 7 0.000476( 100) 0 23 H 9 0.000230( 22) 8 -0.000888( 62) 7 -0.000646( 101) 0 24 H 9 0.000021( 23) 8 0.000222( 63) 7 -0.000220( 102) 0 25 H 10 -0.000004( 24) 8 0.000119( 64) 7 0.000078( 103) 0 26 H 10 0.000184( 25) 8 -0.000054( 65) 7 0.000061( 104) 0 27 H 10 -0.000354( 26) 8 0.000304( 66) 7 0.000121( 105) 0 28 H 11 -0.000006( 27) 8 -0.000054( 67) 7 -0.000055( 106) 0 29 H 11 -0.000022( 28) 8 0.000001( 68) 7 0.000081( 107) 0 30 H 11 -0.000056( 29) 8 0.000219( 69) 7 -0.000007( 108) 0 31 H 13 0.000295( 30) 12 -0.000303( 70) 7 -0.000069( 109) 0 32 H 13 0.000225( 31) 12 -0.000149( 71) 7 0.000372( 110) 0 33 H 13 -0.000104( 32) 12 -0.000258( 72) 7 -0.000050( 111) 0 34 H 14 0.000189( 33) 12 -0.000025( 73) 7 -0.001071( 112) 0 35 H 14 -0.000035( 34) 12 0.000162( 74) 7 -0.000166( 113) 0 36 H 14 -0.000842( 35) 12 0.001297( 75) 7 -0.000685( 114) 0 37 H 15 -0.000055( 36) 12 0.000021( 76) 7 0.000188( 115) 0 38 H 15 -0.000332( 37) 12 0.000555( 77) 7 -0.000001( 116) 0 39 H 15 -0.000015( 38) 12 0.000011( 78) 7 -0.000024( 117) 0 40 H 16 -0.000124( 39) 3 0.000003( 79) 2 0.000503( 118) 0 41 H 16 0.000359( 40) 3 0.000078( 80) 2 0.000102( 119) 0 42 H 16 -0.000212( 41) 3 -0.000099( 81) 2 -0.000357( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.023452284 RMS 0.002506753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 55 out of a maximum of 130 on scan point 19 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 54 55 Trust test= 2.35D-01 RLast= 4.07D-01 DXMaxT set to 2.00D-01 Eigenvalues --- 0.00027 0.00270 0.00355 0.00509 0.00675 Eigenvalues --- 0.01059 0.01650 0.02897 0.03654 0.04195 Eigenvalues --- 0.05532 0.07249 0.07774 0.07855 0.07932 Eigenvalues --- 0.08199 0.08281 0.08319 0.08420 0.08561 Eigenvalues --- 0.09041 0.09230 0.09433 0.09667 0.10065 Eigenvalues --- 0.10569 0.11718 0.13125 0.13943 0.15893 Eigenvalues --- 0.17165 0.17795 0.18315 0.18473 0.18757 Eigenvalues --- 0.18936 0.19590 0.19829 0.20026 0.20174 Eigenvalues --- 0.20672 0.21775 0.22036 0.22670 0.23268 Eigenvalues --- 0.23397 0.24507 0.26844 0.28435 0.29504 Eigenvalues --- 0.30032 0.30204 0.30371 0.30726 0.31225 Eigenvalues --- 0.31713 0.31758 0.31957 0.32402 0.32612 Eigenvalues --- 0.33135 0.33326 0.33383 0.33723 0.33926 Eigenvalues --- 0.34146 0.34257 0.34727 0.35117 0.35162 Eigenvalues --- 0.35597 0.36405 0.36618 0.37405 0.37619 Eigenvalues --- 0.38122 0.38379 0.38413 0.38425 0.38462 Eigenvalues --- 0.38491 0.38516 0.38542 0.38607 0.38641 Eigenvalues --- 0.38702 0.38849 0.39139 0.39289 0.39299 Eigenvalues --- 0.39520 0.40018 0.40202 0.40625 0.40822 Eigenvalues --- 0.41170 0.41246 0.41297 0.41325 0.41611 Eigenvalues --- 0.43181 0.44072 0.46167 0.47274 0.49123 Eigenvalues --- 0.51345 0.51787 0.53963 0.56283 0.57973 Eigenvalues --- 0.61623 0.68806 0.73899 0.78804 0.83822 Eigenvalues --- 1.15410 2.15392 3.50374 24.157641000.00000 RFO step: Lambda=-8.21385107D-04. Quartic linear search produced a step of -0.42050. Maximum step size ( 0.200) exceeded in Quadratic search. -- Step size scaled by 0.264 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.58499 -0.00066 0.00006 -0.00051 -0.00045 2.58454 r2 2.52997 -0.00004 -0.00020 0.00084 0.00064 2.53061 r3 2.54654 0.00002 -0.00012 -0.00097 -0.00109 2.54546 r4 2.57071 0.00080 0.00007 0.00071 0.00078 2.57149 r5 2.64355 -0.00016 -0.00015 0.00021 0.00006 2.64362 r6 2.88805 0.00168 0.00161 0.00051 0.00211 2.89016 r7 3.72769 -0.00051 -0.00073 -0.00023 -0.00096 3.72672 r8 3.56842 0.00019 0.00140 -0.00054 0.00085 3.56928 r9 3.55336 0.00020 -0.00058 0.00051 -0.00007 3.55329 r10 3.56822 0.00012 -0.00055 0.00005 -0.00050 3.56772 r11 3.66494 0.00118 0.00035 0.00045 0.00079 3.66574 r12 3.56639 -0.00051 -0.00114 0.00060 -0.00054 3.56585 r13 3.58567 0.00019 -0.00220 -0.00082 -0.00302 3.58265 r14 3.55783 0.00027 0.00032 -0.00001 0.00031 3.55813 r15 2.82582 0.00002 0.00007 0.00010 0.00017 2.82599 r16 2.00898 -0.00128 -0.00030 -0.00082 -0.00113 2.00785 r17 2.01953 0.00023 0.00003 0.00016 0.00020 2.01972 r18 2.02105 -0.00022 -0.00002 -0.00020 -0.00022 2.02083 r19 2.01287 0.00027 0.00013 -0.00021 -0.00008 2.01279 r20 2.06834 -0.00004 -0.00043 0.00069 0.00027 2.06860 r21 2.05729 -0.00002 -0.00009 0.00011 0.00002 2.05731 r22 2.05241 0.00023 -0.00004 -0.00025 -0.00030 2.05212 r23 2.05727 0.00002 -0.00007 0.00020 0.00013 2.05740 r24 2.05882 0.00000 0.00000 -0.00003 -0.00003 2.05879 r25 2.04862 0.00018 0.00029 0.00018 0.00047 2.04910 r26 2.05052 -0.00035 -0.00034 -0.00050 -0.00084 2.04967 r27 2.05642 -0.00001 0.00006 -0.00010 -0.00004 2.05638 r28 2.05669 -0.00002 -0.00019 -0.00012 -0.00031 2.05638 r29 2.04999 -0.00006 0.00019 0.00027 0.00046 2.05045 r30 2.05445 0.00029 0.00060 -0.00005 0.00054 2.05499 r31 2.04581 0.00023 -0.00015 0.00009 -0.00006 2.04576 r32 2.05690 -0.00010 -0.00020 -0.00017 -0.00037 2.05652 r33 2.05768 0.00019 0.00045 -0.00013 0.00033 2.05801 r34 2.05766 -0.00003 0.00055 0.00025 0.00080 2.05845 r35 2.04951 -0.00084 -0.00125 -0.00014 -0.00138 2.04812 r36 2.05616 -0.00006 -0.00034 0.00004 -0.00030 2.05586 r37 2.05441 -0.00033 0.00040 -0.00032 0.00008 2.05450 r38 2.05617 -0.00001 0.00003 0.00005 0.00008 2.05625 r39 2.04020 -0.00012 -0.00022 -0.00011 -0.00033 2.03987 r40 2.03628 0.00036 0.00002 0.00024 0.00026 2.03654 r41 2.03887 -0.00021 0.00020 -0.00018 0.00002 2.03889 a1 2.12119 -0.00145 0.00025 0.00010 0.00035 2.12154 a2 2.08209 -0.00251 -0.00016 -0.00006 -0.00021 2.08187 a3 2.11774 0.00012 -0.00030 -0.00008 -0.00038 2.11736 a4 2.11668 -0.00264 0.00018 -0.00014 0.00004 2.11672 a5 2.15590 0.00609 0.00352 0.00134 0.00486 2.16076 a6 1.90604 0.00199 -0.00132 0.00542 0.00410 1.91013 a7 1.90693 -0.00183 0.00180 0.00171 0.00351 1.91044 a8 2.01153 -0.00089 -0.00147 0.00037 -0.00109 2.01044 a9 1.90434 0.00032 -0.00100 -0.00188 -0.00289 1.90145 a10 2.03742 0.00734 -0.00203 0.00473 0.00270 2.04012 a11 1.90735 0.00227 0.01068 -0.00387 0.00681 1.91416 a12 1.95182 0.00501 -0.00156 0.00528 0.00372 1.95555 a13 1.90825 0.00135 0.00048 0.00077 0.00126 1.90950 a14 2.11717 -0.00336 -0.00037 -0.00318 -0.00355 2.11362 a15 2.05443 -0.00074 -0.00070 0.00010 -0.00061 2.05382 a16 2.11954 0.00033 -0.00022 0.00049 0.00027 2.11981 a17 2.03618 0.00028 0.00013 0.00064 0.00077 2.03695 a18 2.05955 -0.00002 0.00001 -0.00037 -0.00036 2.05919 a19 1.84424 0.00057 0.00029 -0.00187 -0.00158 1.84267 a20 1.90095 0.00021 -0.00180 0.00027 -0.00154 1.89941 a21 2.02242 -0.00089 -0.00096 0.00298 0.00202 2.02444 a22 1.93160 0.00022 0.00331 -0.00353 -0.00022 1.93138 a23 1.86125 0.00012 -0.00019 0.00024 0.00005 1.86130 a24 1.97832 -0.00005 0.00082 -0.00167 -0.00085 1.97747 a25 1.99178 0.00030 -0.00085 0.00218 0.00134 1.99311 a26 1.89674 -0.00005 0.00087 0.00076 0.00163 1.89837 a27 1.94678 0.00000 0.00014 0.00092 0.00106 1.94784 a28 1.99899 0.00022 -0.00116 -0.00151 -0.00267 1.99632 a29 1.89865 -0.00030 -0.00449 0.00082 -0.00368 1.89497 a30 1.98366 -0.00015 0.00231 -0.00035 0.00196 1.98563 a31 1.96025 -0.00026 0.00109 0.00029 0.00138 1.96163 a32 1.88255 -0.00003 -0.00234 -0.00610 -0.00844 1.87411 a33 1.92688 0.00016 -0.00832 0.00525 -0.00307 1.92380 a34 2.04751 0.00130 0.01130 0.00164 0.01294 2.06045 a35 1.96528 0.00002 0.00515 -0.00332 0.00183 1.96711 a36 1.95911 0.00055 -0.00310 0.00299 -0.00011 1.95900 a37 1.92001 0.00001 -0.00153 0.00047 -0.00106 1.91895 a38 1.90334 0.00000 -0.00032 -0.00012 -0.00044 1.90290 a39 1.89897 0.00008 0.00001 0.00023 0.00024 1.89921 a40 1.90153 -0.00010 0.00020 -0.00007 0.00013 1.90166 d1 0.00921 0.00050 -0.00009 -0.00042 -0.00051 0.00871 d2 -0.01482 0.00032 -0.00085 0.00067 -0.00018 -0.01501 d3 0.02538 0.00147 0.00202 -0.00060 0.00142 0.02680 d4 3.23746 0.00115 0.00425 -0.00164 0.00261 3.24007 d6 4.72781 0.00097 0.01032 0.00802 0.01834 4.74615 d7 2.65458 0.00174 0.00991 0.01178 0.02169 2.67627 d8 0.57257 0.00113 0.00942 0.00921 0.01863 0.59121 d10 3.01616 0.00045 0.01472 -0.00502 0.00971 3.02587 d11 1.02268 0.00432 0.02168 -0.00208 0.01960 1.04228 d12 5.17858 -0.00039 0.01272 -0.00348 0.00924 5.18782 d13 3.16224 0.00002 -0.00741 0.00245 -0.00496 3.15728 d14 3.15666 -0.00095 -0.00370 -0.00053 -0.00423 3.15242 d15 3.15352 -0.00001 0.00233 -0.00057 0.00175 3.15527 d16 3.11579 0.00008 -0.00116 0.00085 -0.00031 3.11548 d17 3.11380 0.00008 -0.00140 0.00033 -0.00107 3.11273 d18 8.10345 -0.00059 -0.00353 -0.00565 -0.00918 8.09427 d19 3.21411 0.00048 0.04559 -0.05765 -0.01206 3.20205 d20 1.11619 -0.00065 0.04997 -0.06199 -0.01202 1.10417 d21 5.26238 -0.00022 0.04569 -0.06000 -0.01430 5.24807 d22 3.16697 0.00008 -0.00303 -0.00221 -0.00524 3.16174 d23 1.11583 0.00006 -0.00390 -0.00087 -0.00477 1.11106 d24 5.22324 0.00012 -0.00387 -0.00094 -0.00481 5.21844 d25 2.96366 -0.00006 0.01303 -0.00524 0.00780 2.97146 d26 0.90969 0.00008 0.01226 -0.00663 0.00563 0.91532 d27 5.05203 -0.00001 0.01324 -0.00569 0.00755 5.05957 d28 3.72568 -0.00007 -0.01085 0.00724 -0.00362 3.72206 d29 1.64183 0.00037 -0.00936 0.00744 -0.00192 1.63990 d30 5.78583 -0.00005 -0.01355 0.00805 -0.00550 5.78033 d31 3.02260 -0.00107 0.00848 -0.09270 -0.08422 2.93838 d32 0.99031 -0.00017 0.01625 -0.09185 -0.07560 0.91471 d33 5.11651 -0.00068 0.01847 -0.10060 -0.08213 5.03438 d34 1.07350 0.00019 0.00751 -0.00328 0.00423 1.07774 d35 -1.04354 0.00000 0.00619 -0.00331 0.00288 -1.04067 d36 3.15809 -0.00002 0.00996 -0.00571 0.00425 3.16234 d37 -4.49106 0.00050 0.07916 -0.02053 0.05864 -4.43243 d38 -0.30154 0.00010 0.08127 -0.02174 0.05953 -0.24201 d39 -2.38131 -0.00036 0.07916 -0.02225 0.05691 -2.32440 d5 10.06729 0.00052 0.00223 -0.00869 -0.00646 10.06083 d9 6.02139 0.02345 0.00000 0.00000 0.00000 6.02139 Item Value Threshold Converged? Maximum Force 0.007338 0.002500 NO RMS Force 0.001309 0.001667 YES Maximum Displacement 0.084219 0.010000 NO RMS Displacement 0.016570 0.006667 NO Predicted change in Energy=-3.685983D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.367679( 1) 3 3 N 2 1.339139( 2) 1 121.555( 42) 4 4 C 3 1.346997( 3) 2 119.282( 43) 1 0.499( 82) 0 5 5 C 4 1.360775( 4) 3 121.316( 44) 2 -0.860( 83) 0 6 6 C 1 1.398942( 5) 2 121.279( 45) 3 1.536( 84) 0 7 7 C 6 1.529409( 6) 1 123.802( 46) 2 185.642( 85) 0 8 8 Si 7 1.972096( 7) 6 109.443( 47) 1 576.443( 86) 0 9 9 C 8 1.888779( 8) 7 109.460( 48) 6 271.934( 87) 0 10 10 C 8 1.880319( 9) 7 115.190( 49) 6 153.339( 88) 0 11 11 C 8 1.887955( 10) 7 108.945( 50) 6 33.874( 89) 0 12 12 Si 7 1.939824( 11) 6 116.890( 51) 1 345.000( 90) 0 13 13 C 12 1.886966( 12) 7 109.673( 52) 6 173.370( 91) 0 14 14 C 12 1.895856( 13) 7 112.044( 53) 6 59.718( 92) 0 15 15 C 12 1.882883( 14) 7 109.406( 54) 6 297.240( 93) 0 16 16 C 3 1.495452( 15) 2 121.101( 55) 1 180.899( 94) 0 17 17 H 1 1.062509( 16) 2 117.675( 56) 3 180.621( 95) 0 18 18 H 2 1.068791( 17) 1 121.456( 57) 6 180.784( 96) 0 19 19 H 4 1.069378( 18) 3 116.709( 58) 2 178.504( 97) 0 20 20 H 5 1.065122( 19) 4 117.983( 59) 3 178.346( 98) 0 21 21 H 7 1.094658( 20) 6 105.577( 60) 1 463.767( 99) 0 22 22 H 9 1.088682( 21) 8 108.828( 61) 7 183.464(100) 0 23 23 H 9 1.085934( 22) 8 115.992( 62) 7 63.264(101) 0 24 24 H 9 1.088730( 23) 8 110.660( 63) 7 300.692(102) 0 25 25 H 10 1.089467( 24) 8 106.644( 64) 7 181.154(103) 0 26 26 H 10 1.084335( 25) 8 113.301( 65) 7 63.659(104) 0 27 27 H 10 1.084640( 26) 8 114.197( 66) 7 298.994(105) 0 28 28 H 11 1.088188( 27) 8 108.769( 67) 7 170.252(106) 0 29 29 H 11 1.088192( 28) 8 111.603( 68) 7 52.444(107) 0 30 30 H 11 1.085049( 29) 8 114.381( 69) 7 289.892(108) 0 31 31 H 13 1.087453( 30) 12 108.574( 70) 7 213.258(109) 0 32 32 H 13 1.082568( 31) 12 113.768( 71) 7 93.959(110) 0 33 33 H 13 1.088265( 32) 12 112.393( 72) 7 331.189(111) 0 34 34 H 14 1.089052( 33) 12 107.378( 73) 7 168.357(112) 0 35 35 H 14 1.089287( 34) 12 110.226( 74) 7 52.409(113) 0 36 36 H 14 1.083819( 35) 12 118.055( 75) 7 288.449(114) 0 37 37 H 15 1.087914( 36) 12 112.707( 76) 7 61.750(115) 0 38 38 H 15 1.087192( 37) 12 112.242( 77) 7 -59.626(116) 0 39 39 H 15 1.088121( 38) 12 109.948( 78) 7 181.189(117) 0 40 40 H 16 1.079454( 39) 3 109.028( 79) 2 -253.959(118) 0 41 41 H 16 1.077691( 40) 3 108.817( 80) 2 -13.866(119) 0 42 42 H 16 1.078933( 41) 3 108.957( 81) 2 -133.178(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.367679 3 7 0 1.141131 0.000000 2.068475 4 6 0 2.317362 0.010233 1.412138 5 6 0 2.368618 0.003112 0.052347 6 6 0 1.195174 -0.032039 -0.726342 7 6 0 1.269028 0.090974 -2.249005 8 14 0 2.704612 -1.075421 -2.932952 9 6 0 4.339128 -0.128933 -2.930652 10 6 0 2.474973 -1.674819 -4.700320 11 6 0 2.804915 -2.621199 -1.853654 12 14 0 -0.387521 -0.147249 -3.229827 13 6 0 -0.107618 0.245008 -5.054225 14 6 0 -1.704109 1.118393 -2.720889 15 6 0 -1.029362 -1.896406 -2.958280 16 6 0 1.129370 -0.020083 3.563746 17 1 0 -0.940897 0.010192 -0.493492 18 1 0 -0.911641 0.011962 1.925427 19 1 0 3.202297 0.034755 2.012018 20 1 0 3.326592 0.038991 -0.411854 21 1 0 1.612681 1.111617 -2.445137 22 1 0 5.111348 -0.760293 -3.366874 23 1 0 4.706231 0.184450 -1.957883 24 1 0 4.268287 0.761467 -3.553149 25 1 0 3.325989 -2.316811 -4.925166 26 1 0 2.480984 -0.872367 -5.429577 27 1 0 1.581454 -2.269810 -4.855413 28 1 0 3.471792 -3.337615 -2.329234 29 1 0 1.835285 -3.105440 -1.756246 30 1 0 3.187256 -2.445162 -0.853574 31 1 0 -1.018065 0.681244 -5.458376 32 1 0 0.126388 -0.623677 -5.656371 33 1 0 0.684933 0.975516 -5.204365 34 1 0 -2.512688 1.056836 -3.447833 35 1 0 -1.300372 2.128092 -2.784550 36 1 0 -2.162498 1.012494 -1.744504 37 1 0 -1.256336 -2.103154 -1.914587 38 1 0 -0.321390 -2.650989 -3.291998 39 1 0 -1.948024 -2.046401 -3.521812 40 1 0 1.416611 -1.003145 3.904777 41 1 0 0.134326 0.211664 3.906675 42 1 0 1.818700 0.724891 3.929716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367679 0.000000 3 N 2.362365 1.339139 0.000000 4 C 2.713743 2.317811 1.346997 0.000000 5 C 2.369198 2.709328 2.360403 1.360775 0.000000 6 C 1.398942 2.411305 2.795523 2.415406 1.408745 7 C 2.583938 3.833943 4.320332 3.809133 2.552066 8 Si 4.132029 5.192965 5.349325 4.495377 3.191886 9 C 5.237688 6.109035 5.935915 4.792362 3.577518 10 C 5.569876 6.763957 7.099347 6.342427 5.041290 11 C 4.263129 5.011509 5.002195 4.222267 3.272644 12 Si 3.256323 4.616158 5.516381 5.374852 4.288541 13 C 5.061305 6.427477 7.235486 6.910101 5.680435 14 C 3.399710 4.568499 5.681919 5.872152 5.051911 15 C 3.661607 4.834239 5.794451 5.825494 4.921210 16 C 3.738471 2.469532 1.495452 2.457979 3.723733 17 H 1.062509 2.085510 3.301306 3.774610 3.354233 18 H 2.130376 1.068791 2.057784 3.269545 3.777380 19 H 3.782080 3.266663 2.062232 1.069378 2.129867 20 H 3.352217 3.772860 3.306024 2.084783 1.065122 21 H 3.132911 4.286490 4.672338 4.072860 2.835075 22 H 6.167639 7.008561 6.773750 5.589189 4.449319 23 H 5.100582 5.765587 5.381033 4.134500 3.088421 24 H 5.605620 6.558403 6.477777 5.387442 4.145293 25 H 6.378643 7.485300 7.684545 6.825972 5.574428 26 H 6.032961 7.288278 7.666617 6.900349 5.552530 27 H 5.588208 6.810279 7.299736 6.709869 5.465520 28 H 5.349612 6.071258 5.992621 5.151569 4.248456 29 H 4.012035 4.771890 4.975349 4.469728 3.635732 30 H 4.106824 4.590357 4.324791 3.452409 2.735855 31 H 5.594142 6.935098 7.860007 7.666765 6.503657 32 H 5.692054 7.052817 7.816132 7.427384 6.165219 33 H 5.339118 6.679261 7.352139 6.882929 5.604765 34 H 4.395230 5.533503 6.700518 6.931383 6.098257 35 H 3.738109 4.843630 5.834515 5.931738 5.101472 36 H 2.957167 3.922655 5.145669 5.571181 4.977805 37 H 3.109226 4.095719 5.102538 5.320228 4.630926 38 H 4.238902 5.370626 6.156410 6.014484 5.046290 39 H 4.515054 5.647094 6.706858 6.838649 5.967287 40 H 4.273216 3.074078 2.110497 2.837523 4.093908 41 H 3.914710 2.551342 2.106522 3.320984 4.459977 42 H 4.390422 3.224464 2.109214 2.664132 3.982130 6 7 8 9 10 6 C 0.000000 7 C 1.529409 0.000000 8 Si 2.869874 1.972096 0.000000 9 C 3.840940 3.152541 1.888779 0.000000 10 C 4.486548 3.252887 1.880319 2.999427 0.000000 11 C 3.250515 3.141836 1.887955 3.118513 3.017947 12 Si 2.964058 1.939824 3.242056 4.736144 3.562260 13 C 4.528200 3.128600 3.761911 4.941958 3.237401 14 C 3.702372 3.180851 4.928957 6.174184 5.402306 15 C 3.661417 3.120152 3.823247 5.652027 3.919715 16 C 4.290609 5.815489 6.767733 7.245109 8.534845 17 H 2.149140 2.823495 4.518767 5.817024 5.674930 18 H 3.387105 4.710355 6.153335 7.153456 7.629869 19 H 3.395824 4.679424 5.092437 5.074364 6.964706 20 H 2.155665 2.758876 2.825722 2.719884 4.696098 21 H 2.106304 1.094658 2.492672 3.034502 3.686953 22 H 4.779036 4.091175 2.465760 1.088682 3.092719 23 H 3.727074 3.450775 2.558224 1.085934 3.994540 24 H 4.250237 3.338548 2.490760 1.088730 3.235347 25 H 5.233611 4.146125 2.428184 3.129113 1.089467 26 H 4.947715 3.537358 2.514832 3.201566 1.084335 27 H 4.712331 3.530477 2.526639 3.986580 1.084640 28 H 4.321931 4.076006 2.463851 3.377812 3.062774 29 H 3.303973 3.283371 2.502268 4.063011 3.335183 30 H 3.131731 3.472580 2.536325 3.317526 3.987258 31 H 5.272509 3.984881 4.829282 5.978737 4.281004 32 H 5.079127 3.664218 3.777344 5.041974 2.744957 33 H 4.618247 3.139702 3.666710 4.443278 3.237682 34 H 4.726563 4.083069 5.659668 6.972869 5.823008 35 H 3.889748 3.322420 5.130732 6.076139 5.690829 36 H 3.660829 3.588745 5.427758 6.706784 6.120836 37 H 3.422185 3.362068 4.216920 6.019897 4.676157 38 H 3.967551 3.337009 3.430455 5.311475 3.279623 39 H 4.663904 4.066673 4.789215 6.599578 4.592369 40 H 4.737019 6.252033 6.958355 7.485215 8.695917 41 H 4.759163 6.260552 7.419127 8.034016 9.116896 42 H 4.758214 6.235430 7.149977 7.358412 8.981471 11 12 13 14 15 11 C 0.000000 12 Si 4.266841 0.000000 13 C 5.190535 1.886966 0.000000 14 C 5.921820 1.895856 2.959061 0.000000 15 C 4.055515 1.882883 3.135004 3.098492 0.000000 16 C 6.238708 6.962023 8.710329 6.987229 7.121624 17 H 4.775497 2.796166 4.642174 2.602288 3.117390 18 H 5.918427 5.184274 7.029674 4.841534 5.244647 19 H 4.706955 6.355853 7.805866 6.902718 6.807363 20 H 3.070430 4.665865 5.778222 5.639567 5.404108 21 H 3.962977 2.490240 3.243113 3.328241 4.036324 22 H 3.327527 5.534634 5.576324 7.099100 6.258276 23 H 3.390800 5.260625 5.723997 6.522798 6.182861 24 H 4.058592 4.754667 4.654945 6.040660 5.956781 25 H 3.130233 4.622914 4.285934 6.477759 4.797339 26 H 3.993817 3.686871 2.844341 5.367972 4.413444 27 H 3.260504 3.320340 3.035919 5.179869 3.248831 28 H 1.088188 5.087613 5.750908 6.841005 4.767930 29 H 1.088192 3.982864 5.086948 5.594516 3.333594 30 H 1.085049 4.868882 5.978183 6.333344 4.744553 31 H 6.206072 2.459759 1.087453 2.855800 3.590945 32 H 5.062140 2.525708 1.082568 3.873317 3.199264 33 H 5.353312 2.511884 1.088265 3.448999 4.028851 34 H 6.659298 2.452280 3.003984 1.089052 3.340892 35 H 6.346315 2.491735 3.181209 1.089287 4.037352 36 H 6.155553 2.588770 3.970620 1.083819 3.349470 37 H 4.094612 2.512023 4.085431 3.350969 1.087914 38 H 3.441440 2.505385 3.396755 4.055407 1.087192 39 H 5.069869 2.475318 3.314504 3.273667 1.088121 40 H 6.140441 7.408781 9.173052 7.624912 7.340453 41 H 6.952593 7.164552 8.964228 6.937335 7.275008 42 H 6.753984 7.542354 9.200662 7.536284 7.901085 16 17 18 19 20 16 C 0.000000 17 H 4.555008 0.000000 18 H 2.617410 2.419097 0.000000 19 H 2.589960 4.841926 4.114912 0.000000 20 H 4.542760 4.268368 4.840065 2.427061 0.000000 21 H 6.133596 3.397473 5.165586 4.853117 2.867448 22 H 8.027301 6.743860 8.054889 5.762731 3.543495 23 H 6.582109 5.836511 6.831569 4.247863 2.077202 24 H 7.817532 6.087817 7.576820 5.712751 3.358049 25 H 9.064310 6.577309 8.385185 7.325960 5.091148 26 H 9.134172 6.070677 8.147885 7.531302 5.169446 27 H 8.726275 5.530553 7.576397 7.422921 5.302950 28 H 7.156827 5.835202 6.966799 5.503815 3.885730 29 H 6.190319 4.359919 5.551442 5.092088 3.730795 30 H 5.443218 4.816645 5.528224 3.789701 2.526963 31 H 9.300646 5.010623 7.414838 8.604429 6.689987 32 H 9.294130 5.310010 7.678881 8.288483 6.179434 33 H 8.835638 5.076170 7.369628 7.700541 5.551901 34 H 7.974118 3.506297 5.703248 7.969672 6.659607 35 H 7.128756 3.140648 5.178127 6.903851 5.603823 36 H 6.330886 2.015427 4.004260 6.621817 5.731822 37 H 6.327947 2.566173 4.397527 6.314135 5.277331 38 H 7.485158 3.911178 5.887379 6.911019 5.370196 39 H 7.986328 3.796656 5.914673 7.840937 6.468560 40 H 1.079454 5.092099 3.220097 2.801508 4.833982 41 H 1.077691 4.534111 2.249282 3.610189 5.373088 42 H 1.078933 5.262218 3.461243 2.463370 4.646873 21 22 23 24 25 21 H 0.000000 22 H 4.073612 0.000000 23 H 3.266053 1.744109 0.000000 24 H 2.898713 1.749630 1.752032 0.000000 25 H 4.565095 2.835230 4.118998 3.499451 0.000000 26 H 3.687415 3.344566 4.256906 3.063471 1.747822 27 H 4.152644 4.117589 4.917651 4.254833 1.746562 28 H 4.823421 3.226055 3.750557 4.351419 2.793235 29 H 4.278749 4.338944 4.371083 4.909311 3.589734 30 H 4.202741 3.585748 3.231352 4.328833 4.075976 31 H 4.023141 6.634916 6.728136 5.619773 5.305040 32 H 3.941109 5.487285 5.941956 4.847422 3.693076 33 H 2.914203 5.097309 5.228409 3.951298 4.229958 34 H 4.245830 7.838012 7.422519 6.788222 6.903199 35 H 3.103917 7.056347 6.367134 5.785186 6.763329 36 H 3.840924 7.660529 6.921750 6.684999 7.164103 37 H 4.341371 6.667820 6.386487 6.435247 5.486979 38 H 4.314512 5.752824 5.924234 5.725225 4.010273 39 H 4.879644 7.177243 7.190387 6.821116 5.464223 40 H 6.695676 8.160085 6.826622 8.177198 9.129039 41 H 6.583385 8.866790 7.436134 8.546396 9.725293 42 H 6.389894 8.141716 6.579797 7.873695 9.483291 26 27 28 29 30 26 H 0.000000 27 H 1.758313 0.000000 28 H 4.083047 3.330940 0.000000 29 H 4.347057 3.219867 1.749393 0.000000 30 H 4.890021 4.315560 1.747858 1.754597 0.000000 31 H 3.828561 3.978666 6.789813 6.015509 6.975911 32 H 2.378530 2.338484 5.443071 4.928534 5.979429 33 H 2.586734 3.384916 5.885241 5.465074 6.073881 34 H 5.708405 5.459840 7.508425 6.252269 7.175201 35 H 5.504323 5.651100 7.270131 6.187051 6.691944 36 H 6.220482 5.870984 7.142169 5.739319 6.431874 37 H 5.276130 4.090144 4.904184 3.253885 4.581291 38 H 3.947916 2.492063 3.973235 2.686319 4.277718 39 H 4.963268 3.779632 5.697708 4.307228 5.800827 40 H 9.395753 8.852827 6.966808 6.053273 5.277926 41 H 9.687493 9.220958 7.913446 6.779757 6.248126 42 H 9.517679 9.284557 7.642717 6.855791 5.899326 31 32 33 34 35 31 H 0.000000 32 H 1.746938 0.000000 33 H 1.746803 1.753198 0.000000 34 H 2.533230 3.829685 3.649219 0.000000 35 H 3.053263 4.225545 3.335472 1.748497 0.000000 36 H 3.900295 4.818585 4.481057 1.739519 1.752004 37 H 4.513102 4.254612 4.906055 3.730254 4.319979 38 H 4.035137 3.146547 4.221537 4.309761 4.904643 39 H 3.472053 3.299040 4.346888 3.155059 4.288286 40 H 9.820054 9.655270 9.350237 8.587420 7.869799 41 H 9.447364 9.599464 9.159568 7.861919 7.106585 42 H 9.807416 9.827290 9.207588 8.561503 7.535181 36 37 38 39 40 36 H 0.000000 37 H 3.249203 0.000000 38 H 4.382411 1.752571 0.000000 39 H 3.544243 1.750664 1.750508 0.000000 40 H 6.984783 6.497667 7.584828 8.219695 0.000000 41 H 6.152443 6.417119 7.760371 8.038498 1.766357 42 H 6.937537 7.183980 8.254072 8.797359 1.774375 41 42 41 H 0.000000 42 H 1.760979 0.000000 Interatomic angles: C1-C2-N3=121.5551 C2-N3-C4=119.2825 N3-C4-C5=121.316 C2-C1-C6=121.2791 C1-C6-C7=123.8025 C6-C7-Si8=109.4427 C7-Si8-C9=109.46 C7-Si8-C10=115.1896 C9-Si8-C10=105.4604 C7-Si8-C11=108.9453 C9-Si8-C11=111.3224 C10-Si8-C11=106.4288 C6-C7-Si12=116.89 Si8-C7-Si12=111.9412 C7-Si12-C13=109.6733 C7-Si12-C14=112.0445 C13-Si12-C14=102.9313 C7-Si12-C15=109.4064 C13-Si12-C15=112.5268 C14-Si12-C15=110.1652 C2-N3-C16=121.1013 C4-N3-C16=119.615 C2-C1-H17=117.6752 C6-C1-H17=121.0392 C1-C2-H18=121.4564 N3-C2-H18=116.9845 N3-C4-H19=116.7087 C5-C4-H19=121.9721 C4-C5-H20=117.9828 C6-C7-H21=105.5771 Si8-C7-H21=105.117 Si12-C7-H21=106.9778 Si8-C9-H22=108.8283 Si8-C9-H23=115.9921 H22-C9-H23=106.6488 Si8-C9-H24=110.66 H22-C9-H24=106.9383 H23-C9-H24=107.3473 Si8-C10-H25=106.6445 Si8-C10-H26=113.3007 H25-C10-H26=107.0349 Si8-C10-H27=114.197 H25-C10-H27=106.9016 H26-C10-H27=108.322 Si8-C11-H28=108.7687 Si8-C11-H29=111.6032 H28-C11-H29=106.9907 Si8-C11-H30=114.3805 H28-C11-H30=107.0785 H29-C11-H30=107.6783 Si12-C13-H31=108.5738 Si12-C13-H32=113.768 H31-C13-H32=107.2267 Si12-C13-H33=112.3929 H31-C13-H33=106.8087 H32-C13-H33=107.7269 Si12-C14-H34=107.3785 Si12-C14-H35=110.2259 H34-C14-H35=106.7725 Si12-C14-H36=118.0551 H34-C14-H36=106.3675 H35-C14-H36=107.4564 Si12-C15-H37=112.7071 Si12-C15-H38=112.2423 H37-C15-H38=107.3637 Si12-C15-H39=109.9477 H37-C15-H39=107.1279 H38-C15-H39=107.1656 N3-C16-H40=109.0279 N3-C16-H41=108.8167 H40-C16-H41=109.9377 N3-C16-H42=108.957 H40-C16-H42=110.5878 H41-C16-H42=109.4807 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.603505 -1.229713 0.066339 2 6 0 -2.962290 -1.228274 0.222051 3 7 0 -3.691923 -0.127485 0.000257 4 6 0 -3.075402 1.002992 -0.395123 5 6 0 -1.725170 1.052865 -0.556662 6 6 0 -0.913337 -0.069809 -0.301534 7 6 0 0.583729 -0.032925 -0.612218 8 14 0 1.349556 1.660398 0.047575 9 6 0 1.195295 2.984411 -1.290588 10 6 0 3.178103 1.596543 0.481093 11 6 0 0.444423 2.169241 1.624340 12 14 0 1.632862 -1.567531 -0.057944 13 6 0 3.394046 -1.403923 -0.715291 14 6 0 1.026504 -3.172716 -0.864159 15 6 0 1.574325 -1.720889 1.817770 16 6 0 -5.174917 -0.131908 0.192837 17 1 0 -1.086808 -2.139969 0.249056 18 1 0 -3.491049 -2.109691 0.515024 19 1 0 -3.699976 1.850182 -0.584183 20 1 0 -1.295969 1.966326 -0.897048 21 1 0 0.656226 0.026768 -1.702841 22 1 0 1.675551 3.896248 -0.939681 23 1 0 0.183627 3.255995 -1.576984 24 1 0 1.717846 2.678712 -2.195477 25 1 0 3.447222 2.587389 0.845424 26 1 0 3.814149 1.388202 -0.372032 27 1 0 3.423803 0.893230 1.269400 28 1 0 0.976223 3.002101 2.080066 29 1 0 0.429306 1.363375 2.355445 30 1 0 -0.579711 2.492063 1.468564 31 1 0 3.774213 -2.398014 -0.938474 32 1 0 4.081010 -0.947997 -0.013747 33 1 0 3.439637 -0.834299 -1.641451 34 1 0 1.779156 -3.936584 -0.674277 35 1 0 0.966838 -3.052053 -1.945098 36 1 0 0.081534 -3.585418 -0.530433 37 1 0 0.566810 -1.883621 2.194584 38 1 0 1.968181 -0.838116 2.315339 39 1 0 2.177580 -2.567191 2.140047 40 1 0 -5.413970 0.406742 1.097232 41 1 0 -5.511996 -1.152391 0.272907 42 1 0 -5.640650 0.334908 -0.661137 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5679591 0.3052686 0.2299148 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1423.8739269398 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65783200 A.U. after 16 cycles Convg = 0.5960D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000861659 -0.009848070 -0.000887794 2 6 -0.000120777 0.000045496 -0.000039345 3 7 0.000515233 0.000013739 -0.000008010 4 6 -0.000108600 0.000009599 0.000023279 5 6 0.000048173 -0.000023735 -0.000088256 6 6 0.001154090 0.019376118 0.001767408 7 6 0.001663448 -0.015246417 -0.001604374 8 14 -0.000665743 -0.000297248 0.000181329 9 6 0.000313658 -0.000040582 0.000123260 10 6 -0.000012842 0.000007553 -0.000007467 11 6 0.000081824 0.000019316 0.000081047 12 14 -0.001271741 0.006031083 0.000725284 13 6 0.000250397 -0.000064983 -0.000054659 14 6 0.000074314 0.000703363 -0.000197732 15 6 0.000177408 -0.000291962 -0.000548603 16 6 -0.000295874 -0.000033512 0.000003586 17 1 -0.000477425 0.000183971 -0.000279889 18 1 -0.000032105 0.000031757 0.000052222 19 1 -0.000017351 -0.000040972 -0.000060830 20 1 0.000117873 -0.000170727 0.000058336 21 1 0.000009611 0.000029440 -0.000110897 22 1 0.000009437 0.000125592 -0.000201337 23 1 -0.000319034 0.000223736 0.000218444 24 1 0.000072887 -0.000006563 0.000042639 25 1 0.000023013 -0.000036746 -0.000003432 26 1 0.000019485 -0.000012580 0.000008138 27 1 0.000032394 0.000019838 0.000024974 28 1 -0.000005760 -0.000001643 -0.000020339 29 1 -0.000030937 0.000017841 -0.000091098 30 1 -0.000017626 -0.000130087 -0.000040291 31 1 0.000008277 -0.000061200 0.000052099 32 1 -0.000065085 -0.000097799 -0.000055413 33 1 -0.000001028 -0.000016001 -0.000012549 34 1 -0.000049360 0.000380162 0.000188391 35 1 -0.000286751 0.000020717 -0.000012188 36 1 0.000312905 -0.000863159 0.000678801 37 1 -0.000028420 0.000019574 0.000009759 38 1 -0.000192710 -0.000001104 0.000073054 39 1 0.000012298 0.000021355 0.000016143 40 1 0.000093082 0.000023606 0.000004065 41 1 -0.000081655 0.000040238 0.000042297 42 1 -0.000047326 -0.000059002 -0.000050053 ------------------------------------------------------------------- Cartesian Forces: Max 0.019376118 RMS 0.002454675 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000063( 1) 3 N 2 0.000151( 2) 1 0.000812( 42) 4 C 3 0.000066( 3) 2 0.000453( 43) 1 -0.001225( 82) 0 5 C 4 0.000037( 4) 3 0.000623( 44) 2 -0.000406( 83) 0 6 C 1 0.000220( 5) 2 0.000625( 45) 3 -0.001618( 84) 0 7 C 6 -0.000228( 6) 1 -0.002337( 46) 2 -0.000894( 85) 0 8 Si 7 -0.000407( 7) 6 -0.001073( 47) 1 0.000147( 86) 0 9 C 8 0.000218( 8) 7 -0.001561( 48) 6 0.000557( 87) 0 10 C 8 -0.000021( 9) 7 0.000232( 49) 6 0.000009( 88) 0 11 C 8 0.000038( 10) 7 0.000393( 50) 6 0.000616( 89) 0 12 Si 7 -0.000241( 11) 6 -0.002856( 51) 1 0.020134( 90) 0 13 C 12 0.000047( 12) 7 -0.000245( 52) 6 0.001017( 91) 0 14 C 12 0.000302( 13) 7 -0.003066( 53) 6 -0.003230( 92) 0 15 C 12 0.000180( 14) 7 0.001050( 54) 6 -0.001134( 93) 0 16 C 3 0.000003( 15) 2 -0.000819( 55) 1 0.000083( 94) 0 17 H 1 0.000555( 16) 2 0.000051( 56) 3 0.000318( 95) 0 18 H 2 0.000055( 17) 1 0.000056( 57) 6 -0.000054( 96) 0 19 H 4 -0.000049( 18) 3 0.000082( 58) 2 0.000072( 97) 0 20 H 5 0.000075( 19) 4 -0.000201( 59) 3 0.000312( 98) 0 21 H 7 0.000050( 20) 6 0.000214( 60) 1 -0.000005( 99) 0 22 H 9 0.000015( 21) 8 0.000144( 61) 7 0.000441( 100) 0 23 H 9 0.000152( 22) 8 -0.000526( 62) 7 -0.000613( 101) 0 24 H 9 -0.000034( 23) 8 0.000158( 63) 7 0.000015( 102) 0 25 H 10 0.000040( 24) 8 0.000001( 64) 7 0.000032( 103) 0 26 H 10 -0.000015( 25) 8 0.000000( 65) 7 0.000037( 104) 0 27 H 10 -0.000041( 26) 8 -0.000038( 66) 7 -0.000010( 105) 0 28 H 11 0.000006( 27) 8 -0.000027( 67) 7 -0.000029( 106) 0 29 H 11 0.000011( 28) 8 -0.000160( 68) 7 0.000111( 107) 0 30 H 11 -0.000064( 29) 8 0.000246( 69) 7 -0.000035( 108) 0 31 H 13 -0.000051( 30) 12 -0.000099( 70) 7 -0.000078( 109) 0 32 H 13 0.000095( 31) 12 -0.000033( 71) 7 0.000163( 110) 0 33 H 13 -0.000010( 32) 12 0.000028( 72) 7 0.000023( 111) 0 34 H 14 -0.000111( 33) 12 0.000801( 73) 7 -0.000267( 112) 0 35 H 14 -0.000086( 34) 12 0.000526( 74) 7 0.000195( 113) 0 36 H 14 0.000564( 35) 12 -0.002034( 75) 7 -0.000016( 114) 0 37 H 15 0.000012( 36) 12 -0.000026( 76) 7 0.000060( 115) 0 38 H 15 -0.000147( 37) 12 0.000295( 77) 7 -0.000026( 116) 0 39 H 15 -0.000022( 38) 12 -0.000031( 78) 7 -0.000025( 117) 0 40 H 16 0.000005( 39) 3 0.000003( 79) 2 0.000185( 118) 0 41 H 16 0.000098( 40) 3 0.000024( 80) 2 -0.000040( 119) 0 42 H 16 -0.000088( 41) 3 -0.000044( 81) 2 -0.000010( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.020133797 RMS 0.001962417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 56 out of a maximum of 130 on scan point 19 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 54 55 56 Trust test= 4.86D-01 RLast= 1.82D-01 DXMaxT set to 2.00D-01 Eigenvalues --- 0.00098 0.00295 0.00365 0.00562 0.00677 Eigenvalues --- 0.01171 0.01675 0.02921 0.03655 0.04196 Eigenvalues --- 0.05595 0.07256 0.07774 0.07861 0.07933 Eigenvalues --- 0.08199 0.08282 0.08318 0.08439 0.08561 Eigenvalues --- 0.09053 0.09246 0.09433 0.09725 0.10066 Eigenvalues --- 0.10576 0.11732 0.13157 0.13948 0.15893 Eigenvalues --- 0.17165 0.17798 0.18315 0.18487 0.18757 Eigenvalues --- 0.18936 0.19591 0.19832 0.20028 0.20175 Eigenvalues --- 0.20673 0.21775 0.22036 0.22673 0.23269 Eigenvalues --- 0.23432 0.24507 0.26844 0.28435 0.29504 Eigenvalues --- 0.30033 0.30204 0.30374 0.30726 0.31225 Eigenvalues --- 0.31714 0.31758 0.31968 0.32403 0.32612 Eigenvalues --- 0.33137 0.33330 0.33390 0.33724 0.33928 Eigenvalues --- 0.34148 0.34262 0.34740 0.35117 0.35165 Eigenvalues --- 0.35597 0.36405 0.36618 0.37412 0.37620 Eigenvalues --- 0.38122 0.38379 0.38413 0.38426 0.38462 Eigenvalues --- 0.38491 0.38517 0.38543 0.38608 0.38641 Eigenvalues --- 0.38705 0.38852 0.39139 0.39289 0.39299 Eigenvalues --- 0.39522 0.40018 0.40202 0.40625 0.40822 Eigenvalues --- 0.41170 0.41246 0.41298 0.41325 0.41612 Eigenvalues --- 0.43182 0.44073 0.46168 0.47275 0.49124 Eigenvalues --- 0.51368 0.51787 0.53967 0.56284 0.58039 Eigenvalues --- 0.61624 0.68814 0.74035 0.78865 0.83829 Eigenvalues --- 1.15463 2.15394 3.50376 24.157641000.00000 RFO step: Lambda=-1.40550755D-04. Quartic linear search produced a step of -0.19199. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.58454 -0.00006 0.00009 -0.00081 -0.00072 2.58381 r2 2.53061 0.00015 -0.00012 0.00098 0.00085 2.53146 r3 2.54546 0.00007 0.00021 -0.00095 -0.00074 2.54471 r4 2.57149 0.00004 -0.00015 0.00079 0.00064 2.57213 r5 2.64362 0.00022 -0.00001 0.00111 0.00110 2.64472 r6 2.89016 -0.00023 -0.00041 0.00016 -0.00025 2.88992 r7 3.72672 -0.00041 0.00019 -0.00142 -0.00123 3.72549 r8 3.56928 0.00022 -0.00016 0.00093 0.00077 3.57004 r9 3.55329 -0.00002 0.00001 -0.00019 -0.00018 3.55311 r10 3.56772 0.00004 0.00010 -0.00007 0.00003 3.56775 r11 3.66574 -0.00024 -0.00015 0.00069 0.00054 3.66628 r12 3.56585 0.00005 0.00010 0.00041 0.00051 3.56636 r13 3.58265 0.00030 0.00058 0.00234 0.00292 3.58557 r14 3.55813 0.00018 -0.00006 -0.00033 -0.00039 3.55775 r15 2.82599 0.00000 -0.00003 0.00005 0.00002 2.82601 r16 2.00785 0.00055 0.00022 0.00037 0.00058 2.00843 r17 2.01972 0.00005 -0.00004 0.00020 0.00016 2.01989 r18 2.02083 -0.00005 0.00004 -0.00020 -0.00016 2.02068 r19 2.01279 0.00007 0.00002 -0.00012 -0.00010 2.01269 r20 2.06860 0.00005 -0.00005 -0.00002 -0.00007 2.06854 r21 2.05731 0.00001 0.00000 -0.00006 -0.00006 2.05725 r22 2.05212 0.00015 0.00006 0.00007 0.00012 2.05224 r23 2.05740 -0.00003 -0.00003 0.00008 0.00006 2.05746 r24 2.05879 0.00004 0.00001 0.00016 0.00017 2.05896 r25 2.04910 -0.00001 -0.00009 -0.00015 -0.00024 2.04885 r26 2.04967 -0.00004 0.00016 0.00007 0.00023 2.04991 r27 2.05638 0.00001 0.00001 0.00010 0.00011 2.05649 r28 2.05638 0.00001 0.00006 0.00001 0.00006 2.05645 r29 2.05045 -0.00006 -0.00009 -0.00029 -0.00037 2.05007 r30 2.05499 -0.00005 -0.00010 -0.00029 -0.00039 2.05460 r31 2.04576 0.00010 0.00001 0.00062 0.00063 2.04638 r32 2.05652 -0.00001 0.00007 -0.00021 -0.00014 2.05638 r33 2.05801 -0.00011 -0.00006 -0.00070 -0.00076 2.05725 r34 2.05845 -0.00009 -0.00015 -0.00033 -0.00048 2.05798 r35 2.04812 0.00056 0.00027 0.00114 0.00140 2.04953 r36 2.05586 0.00001 0.00006 0.00031 0.00037 2.05623 r37 2.05450 -0.00015 -0.00002 -0.00058 -0.00059 2.05390 r38 2.05625 -0.00002 -0.00002 0.00004 0.00002 2.05627 r39 2.03987 0.00000 0.00006 -0.00005 0.00002 2.03989 r40 2.03654 0.00010 -0.00005 0.00027 0.00022 2.03676 r41 2.03889 -0.00009 0.00000 -0.00021 -0.00022 2.03867 a1 2.12154 0.00081 -0.00007 -0.00005 -0.00011 2.12142 a2 2.08187 0.00045 0.00004 -0.00008 -0.00004 2.08183 a3 2.11736 0.00062 0.00007 0.00033 0.00040 2.11777 a4 2.11672 0.00063 -0.00001 -0.00008 -0.00009 2.11663 a5 2.16076 -0.00234 -0.00093 -0.00285 -0.00378 2.15698 a6 1.91013 -0.00107 -0.00079 0.00094 0.00016 1.91029 a7 1.91044 -0.00156 -0.00067 -0.00298 -0.00365 1.90679 a8 2.01044 0.00023 0.00021 0.00096 0.00117 2.01161 a9 1.90145 0.00039 0.00055 0.00326 0.00381 1.90527 a10 2.04012 -0.00286 -0.00052 -0.00147 -0.00199 2.03812 a11 1.91416 -0.00025 -0.00131 -0.00500 -0.00631 1.90785 a12 1.95555 -0.00307 -0.00071 -0.00190 -0.00262 1.95293 a13 1.90950 0.00105 -0.00024 0.00209 0.00185 1.91135 a14 2.11362 -0.00082 0.00068 -0.00353 -0.00285 2.11077 a15 2.05382 0.00005 0.00012 -0.00001 0.00010 2.05392 a16 2.11981 0.00006 -0.00005 0.00052 0.00047 2.12029 a17 2.03695 0.00008 -0.00015 0.00060 0.00045 2.03740 a18 2.05919 -0.00020 0.00007 -0.00063 -0.00056 2.05863 a19 1.84267 0.00021 0.00030 0.00124 0.00154 1.84421 a20 1.89941 0.00014 0.00029 0.00338 0.00368 1.90309 a21 2.02444 -0.00053 -0.00039 -0.00139 -0.00178 2.02267 a22 1.93138 0.00016 0.00004 -0.00275 -0.00271 1.92867 a23 1.86130 0.00000 -0.00001 0.00032 0.00032 1.86161 a24 1.97747 0.00000 0.00016 0.00002 0.00019 1.97766 a25 1.99311 -0.00004 -0.00026 -0.00036 -0.00062 1.99250 a26 1.89837 -0.00003 -0.00031 -0.00187 -0.00219 1.89619 a27 1.94784 -0.00016 -0.00020 -0.00138 -0.00158 1.94626 a28 1.99632 0.00025 0.00051 0.00325 0.00377 2.00008 a29 1.89497 -0.00010 0.00071 0.00171 0.00242 1.89739 a30 1.98563 -0.00003 -0.00038 -0.00369 -0.00407 1.98156 a31 1.96163 0.00003 -0.00026 0.00214 0.00188 1.96350 a32 1.87411 0.00080 0.00162 0.00344 0.00506 1.87917 a33 1.92380 0.00053 0.00059 0.00879 0.00938 1.93318 a34 2.06045 -0.00203 -0.00248 -0.01284 -0.01533 2.04512 a35 1.96711 -0.00003 -0.00035 -0.00292 -0.00327 1.96383 a36 1.95900 0.00030 0.00002 0.00294 0.00296 1.96196 a37 1.91895 -0.00003 0.00020 -0.00047 -0.00027 1.91868 a38 1.90290 0.00000 0.00008 0.00011 0.00019 1.90309 a39 1.89921 0.00002 -0.00005 0.00025 0.00020 1.89942 a40 1.90166 -0.00004 -0.00002 -0.00032 -0.00035 1.90131 d1 0.00871 -0.00123 0.00010 0.00003 0.00013 0.00884 d2 -0.01501 -0.00041 0.00004 0.00059 0.00062 -0.01438 d3 0.02680 -0.00162 -0.00027 -0.00186 -0.00214 0.02467 d4 3.24007 -0.00089 -0.00050 -0.00327 -0.00377 3.23630 d6 4.74615 0.00056 -0.00352 0.00506 0.00153 4.74768 d7 2.67627 0.00001 -0.00416 0.00569 0.00152 2.67779 d8 0.59121 0.00062 -0.00358 0.00665 0.00308 0.59428 d10 3.02587 0.00102 -0.00186 -0.01336 -0.01523 3.01064 d11 1.04228 -0.00323 -0.00376 -0.01987 -0.02364 1.01864 d12 5.18782 -0.00113 -0.00177 -0.01322 -0.01499 5.17283 d13 3.15728 0.00008 0.00095 0.00169 0.00265 3.15992 d14 3.15242 0.00032 0.00081 0.00142 0.00223 3.15465 d15 3.15527 -0.00005 -0.00034 -0.00143 -0.00176 3.15351 d16 3.11548 0.00007 0.00006 0.00128 0.00134 3.11682 d17 3.11273 0.00031 0.00021 0.00175 0.00196 3.11469 d18 8.09427 0.00000 0.00176 0.00148 0.00324 8.09751 d19 3.20205 0.00044 0.00232 -0.03691 -0.03460 3.16745 d20 1.10417 -0.00061 0.00231 -0.04286 -0.04055 1.06362 d21 5.24807 0.00002 0.00275 -0.03747 -0.03473 5.21335 d22 3.16174 0.00003 0.00101 0.00497 0.00597 3.16771 d23 1.11106 0.00004 0.00092 0.00472 0.00563 1.11669 d24 5.21844 -0.00001 0.00092 0.00490 0.00582 5.22426 d25 2.97146 -0.00003 -0.00150 0.00623 0.00473 2.97619 d26 0.91532 0.00011 -0.00108 0.00895 0.00787 0.92319 d27 5.05957 -0.00003 -0.00145 0.00691 0.00546 5.06503 d28 3.72206 -0.00008 0.00069 0.02299 0.02368 3.74574 d29 1.63990 0.00016 0.00037 0.02483 0.02520 1.66510 d30 5.78033 0.00002 0.00106 0.02611 0.02716 5.80749 d31 2.93838 -0.00027 0.01617 -0.06251 -0.04634 2.89204 d32 0.91471 0.00019 0.01451 -0.06924 -0.05472 0.85999 d33 5.03438 -0.00002 0.01577 -0.07107 -0.05530 4.97907 d34 1.07774 0.00006 -0.00081 -0.00572 -0.00653 1.07121 d35 -1.04067 -0.00003 -0.00055 -0.00593 -0.00649 -1.04715 d36 3.16234 -0.00002 -0.00082 -0.00788 -0.00870 3.15365 d37 -4.43243 0.00019 -0.01126 -0.00216 -0.01342 -4.44585 d38 -0.24201 -0.00004 -0.01143 -0.00323 -0.01466 -0.25667 d39 -2.32440 -0.00001 -0.01093 -0.00356 -0.01449 -2.33889 d5 10.06083 0.00015 0.00124 0.00189 0.00313 10.06396 d9 6.02139 0.02013 0.00000 0.00000 0.00000 6.02139 Item Value Threshold Converged? Maximum Force 0.003230 0.002500 NO RMS Force 0.000691 0.001667 YES Maximum Displacement 0.055304 0.010000 NO RMS Displacement 0.011839 0.006667 NO Predicted change in Energy=-1.059866D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.367296( 1) 3 3 N 2 1.339591( 2) 1 121.549( 42) 4 4 C 3 1.346604( 3) 2 119.280( 43) 1 0.506( 82) 0 5 5 C 4 1.361113( 4) 3 121.339( 44) 2 -0.824( 83) 0 6 6 C 1 1.399524( 5) 2 121.274( 45) 3 1.413( 84) 0 7 7 C 6 1.529279( 6) 1 123.586( 46) 2 185.426( 85) 0 8 8 Si 7 1.971443( 7) 6 109.452( 47) 1 576.622( 86) 0 9 9 C 8 1.889186( 8) 7 109.251( 48) 6 272.022( 87) 0 10 10 C 8 1.880227( 9) 7 115.256( 49) 6 153.426( 88) 0 11 11 C 8 1.887971( 10) 7 109.164( 50) 6 34.050( 89) 0 12 12 Si 7 1.940110( 11) 6 116.776( 51) 1 345.000( 90) 0 13 13 C 12 1.887237( 12) 7 109.312( 52) 6 172.497( 91) 0 14 14 C 12 1.897402( 13) 7 111.894( 53) 6 58.364( 92) 0 15 15 C 12 1.882678( 14) 7 109.512( 54) 6 296.381( 93) 0 16 16 C 3 1.495462( 15) 2 120.938( 55) 1 181.050( 94) 0 17 17 H 1 1.062818( 16) 2 117.681( 56) 3 180.748( 95) 0 18 18 H 2 1.068878( 17) 1 121.483( 57) 6 180.683( 96) 0 19 19 H 4 1.069295( 18) 3 116.735( 58) 2 178.580( 97) 0 20 20 H 5 1.065067( 19) 4 117.951( 59) 3 178.459( 98) 0 21 21 H 7 1.094623( 20) 6 105.665( 60) 1 463.953( 99) 0 22 22 H 9 1.088649( 21) 8 109.039( 61) 7 181.482(100) 0 23 23 H 9 1.086000( 22) 8 115.890( 62) 7 60.941(101) 0 24 24 H 9 1.088761( 23) 8 110.505( 63) 7 298.703(102) 0 25 25 H 10 1.089556( 24) 8 106.663( 64) 7 181.496(103) 0 26 26 H 10 1.084205( 25) 8 113.311( 65) 7 63.982(104) 0 27 27 H 10 1.084763( 26) 8 114.162( 66) 7 299.328(105) 0 28 28 H 11 1.088246( 27) 8 108.643( 67) 7 170.523(106) 0 29 29 H 11 1.088226( 28) 8 111.512( 68) 7 52.895(107) 0 30 30 H 11 1.084851( 29) 8 114.596( 69) 7 290.205(108) 0 31 31 H 13 1.087247( 30) 12 108.712( 70) 7 214.615(109) 0 32 32 H 13 1.082900( 31) 12 113.535( 71) 7 95.403(110) 0 33 33 H 13 1.088190( 32) 12 112.500( 72) 7 332.745(111) 0 34 34 H 14 1.088647( 33) 12 107.669( 73) 7 165.702(112) 0 35 35 H 14 1.089034( 34) 12 110.763( 74) 7 49.274(113) 0 36 36 H 14 1.084562( 35) 12 117.177( 75) 7 285.280(114) 0 37 37 H 15 1.088110( 36) 12 112.519( 76) 7 61.376(115) 0 38 38 H 15 1.086878( 37) 12 112.412( 77) 7 -59.997(116) 0 39 39 H 15 1.088132( 38) 12 109.932( 78) 7 180.691(117) 0 40 40 H 16 1.079463( 39) 3 109.039( 79) 2 -254.728(118) 0 41 41 H 16 1.077806( 40) 3 108.828( 80) 2 -14.706(119) 0 42 42 H 16 1.078818( 41) 3 108.937( 81) 2 -134.008(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.367296 3 7 0 1.141595 0.000000 2.068199 4 6 0 2.317382 0.010379 1.411875 5 6 0 2.368981 0.004139 0.051755 6 6 0 1.195798 -0.029500 -0.726542 7 6 0 1.263400 0.089338 -2.249697 8 14 0 2.697201 -1.076654 -2.936182 9 6 0 4.328119 -0.123172 -2.938078 10 6 0 2.464249 -1.680101 -4.701638 11 6 0 2.805740 -2.624399 -1.860478 12 14 0 -0.397852 -0.159683 -3.220395 13 6 0 -0.125308 0.256191 -5.040953 14 6 0 -1.728337 1.078314 -2.675136 15 6 0 -1.019168 -1.918117 -2.962802 16 6 0 1.125779 -0.023512 3.563392 17 1 0 -0.941095 0.012292 -0.493732 18 1 0 -0.911456 0.011619 1.925520 19 1 0 3.202632 0.033618 2.011196 20 1 0 3.327360 0.038267 -0.411616 21 1 0 1.604977 1.109495 -2.451698 22 1 0 5.112082 -0.761294 -3.342253 23 1 0 4.674513 0.225815 -1.969773 24 1 0 4.260648 0.746582 -3.589519 25 1 0 3.312261 -2.326629 -4.925269 26 1 0 2.473191 -0.879994 -5.433245 27 1 0 1.567850 -2.271676 -4.854023 28 1 0 3.476637 -3.334736 -2.339641 29 1 0 1.838549 -3.114453 -1.767603 30 1 0 3.186207 -2.452590 -0.859165 31 1 0 -1.031863 0.709139 -5.434783 32 1 0 0.092738 -0.609252 -5.654252 33 1 0 0.676772 0.976754 -5.187970 34 1 0 -2.524413 1.056083 -3.417377 35 1 0 -1.332334 2.092777 -2.668716 36 1 0 -2.203157 0.904630 -1.715628 37 1 0 -1.229442 -2.136936 -1.917869 38 1 0 -0.310637 -2.663618 -3.314249 39 1 0 -1.944846 -2.069028 -3.514506 40 1 0 1.400243 -1.010730 3.902967 41 1 0 0.133004 0.220644 3.904639 42 1 0 1.823922 0.711471 3.932505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367296 0.000000 3 N 2.362347 1.339591 0.000000 4 C 2.713625 2.317834 1.346604 0.000000 5 C 2.369549 2.709748 2.360622 1.361113 0.000000 6 C 1.399524 2.411423 2.795422 2.415030 1.408273 7 C 2.581724 3.832336 4.320537 3.811066 2.554652 8 Si 4.129799 5.191724 5.350039 4.497945 3.194309 9 C 5.232598 6.106065 5.935647 4.794058 3.576805 10 C 5.567824 6.762191 7.099496 6.344631 5.043857 11 C 4.268609 5.017786 5.009127 4.229521 3.279727 12 Si 3.248804 4.607678 5.510410 5.372090 4.288259 13 C 5.049014 6.414592 7.225698 6.904068 5.676326 14 C 3.362478 4.526716 5.647875 5.849101 5.037638 15 C 3.673701 4.844340 5.801641 5.830049 4.925665 16 C 3.737070 2.467948 1.495462 2.459693 3.725306 17 H 1.062818 2.085482 3.301702 3.774787 3.354731 18 H 2.130379 1.068878 2.058035 3.269438 3.777872 19 H 3.781916 3.266893 2.062099 1.069295 2.129613 20 H 3.352941 3.773237 3.305830 2.084695 1.065067 21 H 3.133330 4.288548 4.677090 4.079556 2.841266 22 H 6.154967 6.992339 6.754060 5.568444 4.430552 23 H 5.077604 5.747877 5.370076 4.127714 3.074279 24 H 5.620957 6.578793 6.503510 5.415923 4.169952 25 H 6.375151 7.482021 7.683331 6.827209 5.576112 26 H 6.034171 7.289611 7.669368 6.904543 5.556778 27 H 5.583924 6.806136 7.297901 6.710519 5.466974 28 H 5.355501 6.078557 6.000161 5.158250 4.253677 29 H 4.025481 4.786196 4.989883 4.483630 3.649251 30 H 4.111603 4.596111 4.331869 3.461025 2.744658 31 H 5.577139 6.916350 7.843566 7.653916 6.493447 32 H 5.687737 7.048541 7.817131 7.433918 6.173819 33 H 5.322321 6.662101 7.336355 6.869021 5.591446 34 H 4.377949 5.511902 6.681801 6.917959 6.089890 35 H 3.643744 4.737533 5.739198 5.857306 5.046097 36 H 2.935240 3.895725 5.130601 5.569222 4.983870 37 H 3.123499 4.107351 5.106569 5.317717 4.627339 38 H 4.263286 5.395204 6.178559 6.032661 5.062338 39 H 4.518302 5.647592 6.706235 6.838110 5.968697 40 H 4.267951 3.067879 2.110651 2.844177 4.098810 41 H 3.913129 2.550389 2.106764 3.321083 4.459953 42 H 4.392890 3.226946 2.108886 2.662444 3.982164 6 7 8 9 10 6 C 0.000000 7 C 1.529279 0.000000 8 Si 2.869364 1.971443 0.000000 9 C 3.835505 3.148259 1.889186 0.000000 10 C 4.487187 3.253455 1.880227 3.001364 0.000000 11 C 3.257487 3.145580 1.887971 3.120095 3.013387 12 Si 2.962427 1.940110 3.240520 4.734537 3.563337 13 C 4.521182 3.122092 3.764717 4.939535 3.251179 14 C 3.684405 3.179553 4.929241 6.180078 5.412332 15 C 3.670669 3.122261 3.810534 5.640560 3.900563 16 C 4.290509 5.815813 6.769264 7.248035 8.535017 17 H 2.149944 2.819423 4.515369 5.810145 5.671599 18 H 3.387572 4.708341 6.151658 7.150237 7.627354 19 H 3.395081 4.681766 5.095558 5.078052 6.967366 20 H 2.155765 2.764250 2.830827 2.722240 4.701281 21 H 2.107345 1.094623 2.491370 3.028454 3.685434 22 H 4.766000 4.090185 2.469007 1.088649 3.114989 23 H 3.703007 3.425299 2.557368 1.086000 3.997608 24 H 4.265237 3.348222 2.489057 1.088761 3.217554 25 H 5.233118 4.146494 2.428415 3.136258 1.089556 26 H 4.950569 3.540929 2.514793 3.199906 1.084205 27 H 4.711887 3.528398 2.526188 3.988233 1.084763 28 H 4.327690 4.078087 2.462178 3.375987 3.056433 29 H 3.318715 3.290515 2.501097 4.063955 3.325271 30 H 3.138579 3.477379 2.538962 3.324459 3.985293 31 H 5.260760 3.974564 4.830940 5.971238 4.297530 32 H 5.082832 3.667352 3.793362 5.054931 2.770966 33 H 4.602856 3.124914 3.656387 4.427662 3.238900 34 H 4.717950 4.079901 5.660863 6.969760 5.832905 35 H 3.829824 3.305628 5.133613 6.084711 5.725506 36 H 3.661118 3.600964 5.424827 6.723713 6.114063 37 H 3.426709 3.358670 4.192814 5.998546 4.647733 38 H 3.988001 3.345091 3.421766 5.302209 3.254557 39 H 4.668625 4.068307 4.782036 6.593080 4.582648 40 H 4.736767 6.251732 6.961351 7.494005 8.695942 41 H 4.758145 6.258665 7.419901 8.033678 9.116773 42 H 4.759233 6.238659 7.151145 7.360200 8.982098 11 12 13 14 15 11 C 0.000000 12 Si 4.264645 0.000000 13 C 5.196562 1.887237 0.000000 14 C 5.910296 1.897402 2.973664 0.000000 15 C 4.042755 1.882678 3.137724 3.092616 0.000000 16 C 6.245418 6.954118 8.699322 6.948325 7.126117 17 H 4.781098 2.785566 4.626252 2.552386 3.135105 18 H 5.924518 5.174319 7.014955 4.792824 5.256537 19 H 4.713008 6.353770 7.801123 6.882408 6.809811 20 H 3.075887 4.669650 5.779201 5.636070 5.406320 21 H 3.966527 2.492596 3.228971 3.340939 4.039035 22 H 3.314518 5.544021 5.599207 7.114811 6.250956 23 H 3.409982 5.238468 5.698364 6.497751 6.164459 24 H 4.058307 4.760168 4.645832 6.067461 5.947256 25 H 3.120604 4.622465 4.301305 6.485704 4.772780 26 H 3.989762 3.695733 2.863041 5.393975 4.401972 27 H 3.258542 3.315606 3.048252 5.180235 3.224032 28 H 1.088246 5.086095 5.758980 6.832227 4.754725 29 H 1.088226 3.980297 5.092425 5.579031 3.320583 30 H 1.084851 4.866036 5.982556 6.318051 4.732455 31 H 6.214122 2.461775 1.087247 2.870021 3.607398 32 H 5.080739 2.523183 1.082900 3.878057 3.192705 33 H 5.345373 2.513496 1.088190 3.479828 4.025899 34 H 6.661862 2.457468 3.005250 1.088647 3.364263 35 H 6.326820 2.500236 3.233800 1.089034 4.033836 36 H 6.128953 2.579963 3.974382 1.084562 3.305325 37 H 4.064923 2.509511 4.086541 3.340686 1.088110 38 H 3.439010 2.507211 3.397225 4.052209 1.086878 39 H 5.060860 2.474932 3.323763 3.264533 1.088132 40 H 6.147898 7.395926 9.161119 7.577833 7.335918 41 H 6.962354 7.154898 8.949391 6.891562 7.284473 42 H 6.756527 7.540503 9.194005 7.510928 7.908424 16 17 18 19 20 16 C 0.000000 17 H 4.553406 0.000000 18 H 2.614227 2.419434 0.000000 19 H 2.593433 4.842065 4.115038 0.000000 20 H 4.544388 4.269323 4.840503 2.426025 0.000000 21 H 6.139596 3.394108 5.166992 4.860806 2.876815 22 H 8.007676 6.734498 8.039269 5.739103 3.523233 23 H 6.578114 5.810278 6.813386 4.248704 2.068296 24 H 7.847584 6.097639 7.596478 5.744190 3.387005 25 H 9.063245 6.572678 8.380960 7.327846 5.095686 26 H 9.137207 6.070610 8.148757 7.535680 5.175864 27 H 8.723677 5.524803 7.571169 7.424158 5.307230 28 H 7.164952 5.841775 6.974601 5.509144 3.888022 29 H 6.203343 4.373294 5.565430 5.103958 3.740976 30 H 5.450210 4.821182 5.533321 3.797429 2.534678 31 H 9.282206 4.990773 7.394261 8.592431 6.684691 32 H 9.293827 5.299631 7.671169 8.297217 6.194133 33 H 8.819778 5.058019 7.352258 7.687488 5.542556 34 H 7.951135 3.484838 5.677947 7.957002 6.656860 35 H 7.025679 3.035134 5.061162 6.834298 5.570301 36 H 6.309620 1.970304 3.965340 6.623476 5.747838 37 H 6.329127 2.594319 4.414640 6.308100 5.269226 38 H 7.505691 3.938692 5.913803 6.926652 5.381494 39 H 7.981824 3.803220 5.915308 7.839071 6.470299 40 H 1.079463 5.085214 3.209275 2.813906 4.840434 41 H 1.077806 4.532413 2.247554 3.611471 5.372823 42 H 1.078818 5.265525 3.464112 2.460032 4.645957 21 22 23 24 25 21 H 0.000000 22 H 4.073418 0.000000 23 H 3.230355 1.746297 0.000000 24 H 2.911861 1.749220 1.751016 0.000000 25 H 4.565119 2.862790 4.135898 3.482570 0.000000 26 H 3.688019 3.368989 4.250209 3.039750 1.747808 27 H 4.147874 4.138633 4.920133 4.237926 1.746730 28 H 4.823573 3.209753 3.774815 4.339819 2.780067 29 H 4.285356 4.328152 4.386451 4.908516 3.572582 30 H 4.210095 3.568642 3.259195 4.340962 4.070006 31 H 4.001500 6.654992 6.693476 5.605094 5.324181 32 H 3.936662 5.528315 5.938466 4.844882 3.721038 33 H 2.892468 5.108763 5.186775 3.930928 4.234047 34 H 4.241137 7.850132 7.389819 6.794298 6.912542 35 H 3.105114 7.080245 6.329002 5.825939 6.796722 36 H 3.884025 7.676844 6.915758 6.731807 7.152807 37 H 4.342605 6.643507 6.359400 6.422630 5.450459 38 H 4.318559 5.746782 5.916769 5.709806 3.979237 39 H 4.881988 7.179142 7.174149 6.814796 5.449200 40 H 6.702167 8.144519 6.836590 8.210201 9.128261 41 H 6.584815 8.847196 7.425230 8.571841 9.724379 42 H 6.400345 8.118075 6.572565 7.906941 9.481844 26 27 28 29 30 26 H 0.000000 27 H 1.758385 0.000000 28 H 4.074685 3.331019 0.000000 29 H 4.339644 3.210848 1.749024 0.000000 30 H 4.889137 4.314012 1.747667 1.754852 0.000000 31 H 3.848473 3.997630 6.801427 6.025556 6.980324 32 H 2.405971 2.362197 5.464951 4.942664 5.996691 33 H 2.595148 3.384943 5.877174 5.457712 6.065989 34 H 5.726095 5.466676 7.513548 6.257041 7.174009 35 H 5.564351 5.677595 7.258952 6.162933 6.659733 36 H 6.234884 5.844565 7.114891 5.700098 6.407003 37 H 5.258066 4.057586 4.874402 3.223459 4.551752 38 H 3.926978 2.460332 3.967834 2.685957 4.277837 39 H 4.961291 3.764891 5.689886 4.296355 5.790135 40 H 9.398573 8.848896 6.977290 6.064085 5.286448 41 H 9.689374 9.218710 7.925380 6.797506 6.257960 42 H 9.522164 9.282663 7.644807 6.865067 5.901458 31 32 33 34 35 31 H 0.000000 32 H 1.746725 0.000000 33 H 1.746988 1.753263 0.000000 34 H 2.533378 3.824452 3.659082 0.000000 35 H 3.107388 4.271442 3.410081 1.748222 0.000000 36 H 3.904134 4.803721 4.511801 1.738417 1.754538 37 H 4.528561 4.247651 4.901253 3.757771 4.297072 38 H 4.048743 3.139864 4.211665 4.329852 4.907532 39 H 3.498458 3.295635 4.353177 3.179882 4.290822 40 H 9.801360 9.654594 9.333737 8.559327 7.764390 41 H 9.424455 9.594934 9.140182 7.834012 6.990071 42 H 9.792936 9.830932 9.196163 8.546786 7.446213 36 37 38 39 40 36 H 0.000000 37 H 3.200022 0.000000 38 H 4.343917 1.752563 0.000000 39 H 3.485014 1.750904 1.750509 0.000000 40 H 6.944185 6.485809 7.599169 8.205396 0.000000 41 H 6.124776 6.427755 7.786407 8.037647 1.766969 42 H 6.939459 7.187721 8.274239 8.797316 1.773796 41 42 41 H 0.000000 42 H 1.760935 0.000000 Interatomic angles: C1-C2-N3=121.5486 C2-N3-C4=119.2802 N3-C4-C5=121.339 C2-C1-C6=121.2742 C1-C6-C7=123.586 C6-C7-Si8=109.4515 C7-Si8-C9=109.2509 C7-Si8-C10=115.2565 C9-Si8-C10=105.5452 C7-Si8-C11=109.1638 C9-Si8-C11=111.3888 C10-Si8-C11=106.2007 C6-C7-Si12=116.7759 Si8-C7-Si12=111.8769 C7-Si12-C13=109.312 C7-Si12-C14=111.8945 C13-Si12-C14=103.5742 C7-Si12-C15=109.5123 C13-Si12-C15=112.6727 C14-Si12-C15=109.7964 C2-N3-C16=120.9383 C4-N3-C16=119.7792 C2-C1-H17=117.6811 C6-C1-H17=121.0412 C1-C2-H18=121.4835 N3-C2-H18=116.9642 N3-C4-H19=116.7346 C5-C4-H19=121.9236 C4-C5-H20=117.9506 C6-C7-H21=105.6653 Si8-C7-H21=105.0699 Si12-C7-H21=107.1269 Si8-C9-H22=109.0391 Si8-C9-H23=115.8904 H22-C9-H23=106.8398 Si8-C9-H24=110.5047 H22-C9-H24=106.9022 H23-C9-H24=107.2502 Si8-C10-H25=106.6626 Si8-C10-H26=113.3115 H25-C10-H26=107.0365 Si8-C10-H27=114.1616 H25-C10-H27=106.9013 H26-C10-H27=108.329 Si8-C11-H28=108.6434 Si8-C11-H29=111.5125 H28-C11-H29=106.9515 Si8-C11-H30=114.5964 H28-C11-H30=107.0716 H29-C11-H30=107.7129 Si12-C13-H31=108.7124 Si12-C13-H32=113.5349 H31-C13-H32=107.1987 Si12-C13-H33=112.5004 H31-C13-H33=106.845 H32-C13-H33=107.7141 Si12-C14-H34=107.6685 Si12-C14-H35=110.7631 H34-C14-H35=106.7948 Si12-C14-H36=117.1769 H34-C14-H36=106.2468 H35-C14-H36=107.6473 Si12-C15-H37=112.5194 Si12-C15-H38=112.4121 H37-C15-H38=107.3714 Si12-C15-H39=109.9323 H37-C15-H39=107.1345 H38-C15-H39=107.1873 N3-C16-H40=109.039 N3-C16-H41=108.8285 H40-C16-H41=109.985 N3-C16-H42=108.9371 H40-C16-H42=110.542 H41-C16-H42=109.4767 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.603455 1.222535 0.057956 2 6 0 2.961512 1.218978 0.216595 3 7 0 3.689490 0.115339 0.000881 4 6 0 3.071536 -1.015054 -0.391149 5 6 0 1.721340 -1.062949 -0.556400 6 6 0 0.911821 0.062576 -0.309201 7 6 0 -0.585770 0.032389 -0.617427 8 14 0 -1.359021 -1.654769 0.047532 9 6 0 -1.208039 -2.979355 -1.291012 10 6 0 -3.187023 -1.583243 0.481750 11 6 0 -0.461927 -2.167319 1.627705 12 14 0 -1.624256 1.573117 -0.059103 13 6 0 -3.378066 1.423628 -0.739886 14 6 0 -0.980286 3.179767 -0.836351 15 6 0 -1.583819 1.711986 1.818012 16 6 0 5.171491 0.120561 0.201012 17 1 0 1.088219 2.135337 0.233755 18 1 0 3.491874 2.100261 0.507379 19 1 0 3.694093 -1.864935 -0.574226 20 1 0 1.291651 -1.977797 -0.892240 21 1 0 -0.661960 -0.029818 -1.707622 22 1 0 -1.659527 -3.901926 -0.930209 23 1 0 -0.197308 -3.224878 -1.603320 24 1 0 -1.758974 -2.684953 -2.182751 25 1 0 -3.458347 -2.570300 0.854892 26 1 0 -3.823299 -1.380608 -0.372412 27 1 0 -3.430003 -0.872481 1.264367 28 1 0 -0.999181 -2.999465 2.078449 29 1 0 -0.451839 -1.362305 2.359884 30 1 0 0.562578 -2.492177 1.480197 31 1 0 -3.743469 2.418140 -0.983877 32 1 0 -4.078645 0.988316 -0.038198 33 1 0 -3.420563 0.838428 -1.656342 34 1 0 -1.742200 3.944217 -0.694025 35 1 0 -0.848588 3.062999 -1.911068 36 1 0 -0.060061 3.590097 -0.434993 37 1 0 -0.576458 1.854956 2.203712 38 1 0 -1.997134 0.833984 2.307488 39 1 0 -2.174592 2.567355 2.139513 40 1 0 5.405202 -0.403546 1.115305 41 1 0 5.510274 1.141743 0.264880 42 1 0 5.640367 -0.361893 -0.642340 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5680207 0.3057101 0.2301992 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1424.2289343359 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65794081 A.U. after 16 cycles Convg = 0.5917D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000720243 -0.009293133 -0.000782980 2 6 0.000030522 -0.000022630 -0.000008433 3 7 -0.000164197 -0.000090456 -0.000028243 4 6 -0.000006768 -0.000011213 0.000096135 5 6 0.000090023 0.000013416 -0.000067543 6 6 0.000341108 0.018485319 0.001774874 7 6 0.001659933 -0.015526026 -0.001220566 8 14 -0.000120469 -0.000155312 0.000131586 9 6 0.000069260 0.000011699 0.000108044 10 6 -0.000242931 0.000043835 -0.000055907 11 6 -0.000101364 0.000038810 0.000040975 12 14 -0.000984151 0.006618720 0.000517836 13 6 0.000103993 -0.000137582 0.000033843 14 6 -0.000026205 0.000195902 -0.000145358 15 6 0.000120863 -0.000222839 -0.000365057 16 6 0.000150508 0.000052854 0.000004894 17 1 0.000256367 -0.000107418 0.000240078 18 1 0.000023287 0.000022135 -0.000011343 19 1 0.000012527 -0.000038035 0.000033239 20 1 0.000086227 -0.000120490 0.000009336 21 1 -0.000158979 0.000028586 -0.000149018 22 1 0.000002211 0.000065213 -0.000047337 23 1 -0.000045084 0.000051749 0.000002679 24 1 0.000008194 0.000036698 0.000041571 25 1 -0.000022499 0.000037504 -0.000014952 26 1 -0.000102730 0.000133560 -0.000124160 27 1 0.000125073 0.000079430 -0.000067482 28 1 0.000007906 0.000006514 0.000013629 29 1 -0.000008679 0.000012878 0.000019768 30 1 -0.000033375 0.000038062 0.000074350 31 1 -0.000059174 -0.000006489 -0.000023406 32 1 0.000090022 -0.000136747 -0.000090365 33 1 -0.000026641 -0.000055449 0.000054297 34 1 -0.000018064 0.000212874 -0.000061672 35 1 -0.000125169 -0.000026413 0.000098875 36 1 -0.000027661 -0.000235206 -0.000053718 37 1 -0.000058824 -0.000003720 -0.000042557 38 1 -0.000140356 -0.000009002 0.000040395 39 1 0.000003570 0.000004192 0.000024787 40 1 0.000019301 -0.000009432 -0.000006538 41 1 0.000016677 -0.000003082 -0.000016112 42 1 -0.000024009 0.000020725 0.000021555 ------------------------------------------------------------------- Cartesian Forces: Max 0.018485319 RMS 0.002396846 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000027( 1) 3 N 2 0.000178( 2) 1 0.000417( 42) 4 C 3 0.000123( 3) 2 0.000967( 43) 1 -0.000788( 82) 0 5 C 4 0.000065( 4) 3 0.000534( 44) 2 -0.000222( 83) 0 6 C 1 -0.000274( 5) 2 -0.000379( 45) 3 -0.000767( 84) 0 7 C 6 0.000557( 6) 1 0.001555( 46) 2 -0.000357( 85) 0 8 Si 7 -0.000618( 7) 6 0.001012( 47) 1 -0.000017( 86) 0 9 C 8 0.000113( 8) 7 -0.000719( 48) 6 0.000228( 87) 0 10 C 8 0.000182( 9) 7 -0.001344( 49) 6 0.000672( 88) 0 11 C 8 -0.000002( 10) 7 -0.000868( 50) 6 -0.000151( 89) 0 12 Si 7 0.000193( 11) 6 0.003364( 51) 1 0.020635( 90) 0 13 C 12 -0.000034( 12) 7 -0.000215( 52) 6 0.001129( 91) 0 14 C 12 0.000188( 13) 7 0.000556( 53) 6 -0.000334( 92) 0 15 C 12 0.000194( 14) 7 0.000943( 54) 6 -0.000865( 93) 0 16 C 3 0.000001( 15) 2 0.000413( 55) 1 -0.000073( 94) 0 17 H 1 -0.000340( 16) 2 -0.000187( 56) 3 -0.000185( 95) 0 18 H 2 -0.000026( 17) 1 0.000005( 57) 6 -0.000039( 96) 0 19 H 4 0.000028( 18) 3 -0.000041( 58) 2 0.000070( 97) 0 20 H 5 0.000070( 19) 4 -0.000087( 59) 3 0.000220( 98) 0 21 H 7 0.000005( 20) 6 0.000306( 60) 1 -0.000324( 99) 0 22 H 9 -0.000019( 21) 8 0.000089( 61) 7 0.000127( 100) 0 23 H 9 0.000005( 22) 8 -0.000034( 62) 7 -0.000123( 101) 0 24 H 9 0.000004( 23) 8 0.000053( 63) 7 0.000096( 102) 0 25 H 10 -0.000037( 24) 8 0.000033( 64) 7 -0.000046( 103) 0 26 H 10 0.000181( 25) 8 0.000033( 65) 7 -0.000194( 104) 0 27 H 10 -0.000137( 26) 8 0.000176( 66) 7 0.000031( 105) 0 28 H 11 -0.000005( 27) 8 0.000010( 67) 7 0.000030( 106) 0 29 H 11 0.000004( 28) 8 -0.000002( 68) 7 -0.000048( 107) 0 30 H 11 0.000063( 29) 8 -0.000038( 69) 7 0.000115( 108) 0 31 H 13 0.000055( 30) 12 -0.000011( 70) 7 -0.000062( 109) 0 32 H 13 0.000179( 31) 12 -0.000003( 71) 7 -0.000104( 110) 0 33 H 13 -0.000064( 32) 12 -0.000098( 72) 7 0.000038( 111) 0 34 H 14 0.000051( 33) 12 0.000256( 73) 7 -0.000347( 112) 0 35 H 14 -0.000070( 34) 12 0.000272( 74) 7 -0.000119( 113) 0 36 H 14 0.000002( 35) 12 -0.000347( 75) 7 -0.000318( 114) 0 37 H 15 -0.000029( 36) 12 0.000062( 76) 7 0.000113( 115) 0 38 H 15 -0.000098( 37) 12 0.000217( 77) 7 -0.000044( 116) 0 39 H 15 -0.000016( 38) 12 0.000008( 78) 7 -0.000037( 117) 0 40 H 16 0.000011( 39) 3 -0.000022( 79) 2 0.000031( 118) 0 41 H 16 -0.000021( 40) 3 -0.000020( 80) 2 -0.000002( 119) 0 42 H 16 0.000006( 41) 3 0.000042( 81) 2 0.000061( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.020635085 RMS 0.001942792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 57 out of a maximum of 130 on scan point 19 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 54 55 56 57 Trust test= 1.03D+00 RLast= 1.30D-01 DXMaxT set to 2.83D-01 Eigenvalues --- -0.00070 0.00177 0.00354 0.00540 0.00676 Eigenvalues --- 0.01150 0.01674 0.02905 0.03654 0.04196 Eigenvalues --- 0.05626 0.07264 0.07775 0.07862 0.07931 Eigenvalues --- 0.08198 0.08279 0.08311 0.08447 0.08563 Eigenvalues --- 0.09051 0.09250 0.09433 0.09727 0.10067 Eigenvalues --- 0.10579 0.11739 0.13168 0.13956 0.15893 Eigenvalues --- 0.17166 0.17799 0.18315 0.18492 0.18755 Eigenvalues --- 0.18936 0.19592 0.19834 0.20028 0.20176 Eigenvalues --- 0.20674 0.21776 0.22036 0.22672 0.23270 Eigenvalues --- 0.23443 0.24507 0.26845 0.28435 0.29505 Eigenvalues --- 0.30033 0.30204 0.30375 0.30726 0.31225 Eigenvalues --- 0.31714 0.31758 0.31974 0.32403 0.32612 Eigenvalues --- 0.33137 0.33328 0.33392 0.33725 0.33928 Eigenvalues --- 0.34149 0.34264 0.34744 0.35118 0.35167 Eigenvalues --- 0.35598 0.36405 0.36618 0.37414 0.37621 Eigenvalues --- 0.38122 0.38379 0.38413 0.38426 0.38462 Eigenvalues --- 0.38492 0.38516 0.38542 0.38608 0.38641 Eigenvalues --- 0.38705 0.38852 0.39137 0.39289 0.39301 Eigenvalues --- 0.39522 0.40018 0.40203 0.40625 0.40822 Eigenvalues --- 0.41170 0.41246 0.41298 0.41325 0.41612 Eigenvalues --- 0.43183 0.44077 0.46169 0.47275 0.49125 Eigenvalues --- 0.51354 0.51788 0.53965 0.56287 0.58066 Eigenvalues --- 0.61624 0.68817 0.74080 0.78908 0.83843 Eigenvalues --- 1.15515 2.15392 3.50377 24.157651000.00000 RFO step: Lambda=-1.01312153D-03. Quartic linear search produced a step of 0.25318. Maximum step size ( 0.283) exceeded in Quadratic search. -- Step size scaled by 0.170 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.58381 0.00003 -0.00018 0.00017 -0.00002 2.58380 r2 2.53146 0.00018 0.00022 0.00008 0.00030 2.53176 r3 2.54471 0.00012 -0.00019 -0.00032 -0.00051 2.54421 r4 2.57213 0.00007 0.00016 0.00016 0.00032 2.57245 r5 2.64472 -0.00027 0.00028 -0.00077 -0.00049 2.64422 r6 2.88992 0.00056 -0.00006 0.00068 0.00061 2.89053 r7 3.72549 -0.00062 -0.00031 -0.00230 -0.00262 3.72287 r8 3.57004 0.00011 0.00019 -0.00005 0.00015 3.57019 r9 3.55311 0.00018 -0.00004 0.00133 0.00129 3.55440 r10 3.56775 0.00000 0.00001 0.00005 0.00005 3.56780 r11 3.66628 0.00019 0.00014 -0.00013 0.00000 3.66628 r12 3.56636 -0.00003 0.00013 0.00087 0.00100 3.56736 r13 3.58557 0.00019 0.00074 0.00136 0.00210 3.58767 r14 3.55775 0.00019 -0.00010 0.00065 0.00055 3.55830 r15 2.82601 0.00000 0.00000 0.00003 0.00004 2.82605 r16 2.00843 -0.00034 0.00015 -0.00134 -0.00120 2.00724 r17 2.01989 -0.00003 0.00004 0.00001 0.00005 2.01994 r18 2.02068 0.00003 -0.00004 -0.00004 -0.00008 2.02060 r19 2.01269 0.00007 -0.00003 -0.00007 -0.00009 2.01259 r20 2.06854 0.00000 -0.00002 0.00091 0.00090 2.06944 r21 2.05725 -0.00002 -0.00002 0.00003 0.00001 2.05726 r22 2.05224 0.00000 0.00003 -0.00013 -0.00010 2.05214 r23 2.05746 0.00000 0.00001 0.00016 0.00018 2.05764 r24 2.05896 -0.00004 0.00004 -0.00006 -0.00002 2.05894 r25 2.04885 0.00018 -0.00006 0.00057 0.00050 2.04935 r26 2.04991 -0.00014 0.00006 -0.00077 -0.00071 2.04920 r27 2.05649 -0.00001 0.00003 -0.00021 -0.00018 2.05630 r28 2.05645 0.00000 0.00002 -0.00005 -0.00003 2.05641 r29 2.05007 0.00006 -0.00009 0.00028 0.00018 2.05025 r30 2.05460 0.00006 -0.00010 0.00003 -0.00007 2.05453 r31 2.04638 0.00018 0.00016 0.00024 0.00040 2.04679 r32 2.05638 -0.00006 -0.00004 -0.00005 -0.00009 2.05629 r33 2.05725 0.00005 -0.00019 -0.00011 -0.00030 2.05695 r34 2.05798 -0.00007 -0.00012 -0.00045 -0.00057 2.05741 r35 2.04953 0.00000 0.00036 0.00039 0.00074 2.05027 r36 2.05623 -0.00003 0.00009 0.00045 0.00055 2.05678 r37 2.05390 -0.00010 -0.00015 -0.00066 -0.00081 2.05309 r38 2.05627 -0.00002 0.00001 0.00003 0.00003 2.05630 r39 2.03989 0.00001 0.00000 0.00021 0.00021 2.04010 r40 2.03676 -0.00002 0.00005 0.00010 0.00016 2.03691 r41 2.03867 0.00001 -0.00005 -0.00034 -0.00040 2.03827 a1 2.12142 0.00042 -0.00003 0.00029 0.00026 2.12168 a2 2.08183 0.00097 -0.00001 0.00001 0.00000 2.08184 a3 2.11777 0.00053 0.00010 -0.00017 -0.00006 2.11770 a4 2.11663 -0.00038 -0.00002 -0.00025 -0.00027 2.11636 a5 2.15698 0.00156 -0.00096 0.00327 0.00231 2.15929 a6 1.91029 0.00101 0.00004 0.00686 0.00690 1.91719 a7 1.90679 -0.00072 -0.00092 -0.00130 -0.00222 1.90457 a8 2.01161 -0.00134 0.00030 -0.00198 -0.00169 2.00992 a9 1.90527 -0.00087 0.00097 -0.00366 -0.00270 1.90257 a10 2.03812 0.00336 -0.00050 0.01255 0.01204 2.05017 a11 1.90785 -0.00021 -0.00160 -0.00702 -0.00861 1.89924 a12 1.95293 0.00056 -0.00066 0.00952 0.00885 1.96178 a13 1.91135 0.00094 0.00047 0.00013 0.00059 1.91195 a14 2.11077 0.00041 -0.00072 -0.00044 -0.00116 2.10961 a15 2.05392 -0.00019 0.00003 -0.00019 -0.00017 2.05376 a16 2.12029 0.00000 0.00012 0.00009 0.00021 2.12050 a17 2.03740 -0.00004 0.00011 0.00017 0.00029 2.03769 a18 2.05863 -0.00009 -0.00014 -0.00054 -0.00068 2.05794 a19 1.84421 0.00031 0.00039 -0.00219 -0.00180 1.84241 a20 1.90309 0.00009 0.00093 0.00295 0.00388 1.90697 a21 2.02267 -0.00003 -0.00045 0.00232 0.00187 2.02454 a22 1.92867 0.00005 -0.00069 -0.00509 -0.00578 1.92289 a23 1.86161 0.00003 0.00008 0.00096 0.00104 1.86265 a24 1.97766 0.00003 0.00005 -0.00407 -0.00402 1.97363 a25 1.99250 0.00018 -0.00016 0.00422 0.00407 1.99656 a26 1.89619 0.00001 -0.00055 0.00222 0.00167 1.89786 a27 1.94626 0.00000 -0.00040 0.00021 -0.00019 1.94607 a28 2.00008 -0.00004 0.00095 -0.00226 -0.00131 1.99878 a29 1.89739 -0.00001 0.00061 0.00045 0.00107 1.89845 a30 1.98156 0.00000 -0.00103 0.00070 -0.00033 1.98123 a31 1.96350 -0.00010 0.00048 -0.00071 -0.00023 1.96327 a32 1.87917 0.00026 0.00128 -0.00267 -0.00139 1.87778 a33 1.93318 0.00027 0.00237 0.01184 0.01421 1.94739 a34 2.04512 -0.00035 -0.00388 -0.00796 -0.01184 2.03328 a35 1.96383 0.00006 -0.00083 -0.00816 -0.00899 1.95485 a36 1.96196 0.00022 0.00075 0.00513 0.00588 1.96785 a37 1.91868 0.00001 -0.00007 0.00313 0.00307 1.92175 a38 1.90309 -0.00002 0.00005 0.00022 0.00026 1.90335 a39 1.89942 -0.00002 0.00005 0.00004 0.00009 1.89951 a40 1.90131 0.00004 -0.00009 -0.00023 -0.00031 1.90100 d1 0.00884 -0.00079 0.00003 -0.00143 -0.00139 0.00744 d2 -0.01438 -0.00022 0.00016 0.00228 0.00244 -0.01195 d3 0.02467 -0.00077 -0.00054 -0.00125 -0.00179 0.02288 d4 3.23630 -0.00036 -0.00095 -0.00126 -0.00221 3.23408 d6 4.74768 0.00023 0.00039 0.00164 0.00202 4.74971 d7 2.67779 0.00067 0.00039 0.00792 0.00830 2.68609 d8 0.59428 -0.00015 0.00078 0.00288 0.00366 0.59794 d10 3.01064 0.00113 -0.00385 -0.01635 -0.02020 2.99044 d11 1.01864 -0.00033 -0.00598 -0.02085 -0.02684 0.99180 d12 5.17283 -0.00086 -0.00380 -0.01757 -0.02137 5.15146 d13 3.15992 -0.00007 0.00067 0.00708 0.00775 3.16768 d14 3.15465 -0.00019 0.00056 -0.00177 -0.00120 3.15345 d15 3.15351 -0.00004 -0.00045 -0.00161 -0.00206 3.15145 d16 3.11682 0.00007 0.00034 0.00268 0.00302 3.11983 d17 3.11469 0.00022 0.00050 0.00130 0.00180 3.11649 d18 8.09751 -0.00032 0.00082 -0.00808 -0.00726 8.09025 d19 3.16745 0.00013 -0.00876 -0.06590 -0.07466 3.09279 d20 1.06362 -0.00012 -0.01027 -0.07375 -0.08402 0.97961 d21 5.21335 0.00010 -0.00879 -0.06813 -0.07692 5.13643 d22 3.16771 -0.00005 0.00151 0.00642 0.00793 3.17564 d23 1.11669 -0.00019 0.00143 0.00877 0.01019 1.12688 d24 5.22426 0.00003 0.00147 0.00942 0.01089 5.23515 d25 2.97619 0.00003 0.00120 -0.00647 -0.00528 2.97091 d26 0.92319 -0.00005 0.00199 -0.00896 -0.00697 0.91622 d27 5.06503 0.00011 0.00138 -0.00643 -0.00505 5.05998 d28 3.74574 -0.00006 0.00600 0.00560 0.01160 3.75734 d29 1.66510 -0.00010 0.00638 0.00510 0.01148 1.67658 d30 5.80749 0.00004 0.00688 0.00587 0.01275 5.82024 d31 2.89204 -0.00035 -0.01173 -0.07949 -0.09122 2.80082 d32 0.85999 -0.00012 -0.01385 -0.08410 -0.09796 0.76203 d33 4.97907 -0.00032 -0.01400 -0.09174 -0.10574 4.87333 d34 1.07121 0.00011 -0.00165 -0.01564 -0.01729 1.05392 d35 -1.04715 -0.00004 -0.00164 -0.01461 -0.01625 -1.06340 d36 3.15365 -0.00004 -0.00220 -0.02026 -0.02246 3.13119 d37 -4.44585 0.00003 -0.00340 -0.11557 -0.11897 -4.56481 d38 -0.25667 0.00000 -0.00371 -0.11851 -0.12222 -0.37888 d39 -2.33889 0.00006 -0.00367 -0.11636 -0.12002 -2.45891 d5 10.06396 -0.00002 0.00079 -0.01230 -0.01151 10.05245 d9 6.02139 0.02064 0.00000 0.00000 0.00000 6.02139 Item Value Threshold Converged? Maximum Force 0.003364 0.002500 NO RMS Force 0.000477 0.001667 YES Maximum Displacement 0.122218 0.010000 NO RMS Displacement 0.028274 0.006667 NO Predicted change in Energy=-1.760779D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.367288( 1) 3 3 N 2 1.339749( 2) 1 121.563( 42) 4 4 C 3 1.346336( 3) 2 119.280( 43) 1 0.426( 82) 0 5 5 C 4 1.361281( 4) 3 121.335( 44) 2 -0.684( 83) 0 6 6 C 1 1.399263( 5) 2 121.259( 45) 3 1.311( 84) 0 7 7 C 6 1.529604( 6) 1 123.718( 46) 2 185.299( 85) 0 8 8 Si 7 1.970059( 7) 6 109.847( 47) 1 575.963( 86) 0 9 9 C 8 1.889263( 8) 7 109.124( 48) 6 272.138( 87) 0 10 10 C 8 1.880908( 9) 7 115.160( 49) 6 153.902( 88) 0 11 11 C 8 1.887999( 10) 7 109.009( 50) 6 34.260( 89) 0 12 12 Si 7 1.940110( 11) 6 117.466( 51) 1 345.000( 90) 0 13 13 C 12 1.887767( 12) 7 108.819( 52) 6 171.340( 91) 0 14 14 C 12 1.898514( 13) 7 112.402( 53) 6 56.826( 92) 0 15 15 C 12 1.882972( 14) 7 109.546( 54) 6 295.157( 93) 0 16 16 C 3 1.495480( 15) 2 120.872( 55) 1 181.494( 94) 0 17 17 H 1 1.062184( 16) 2 117.671( 56) 3 180.679( 95) 0 18 18 H 2 1.068907( 17) 1 121.495( 57) 6 180.565( 96) 0 19 19 H 4 1.069253( 18) 3 116.751( 58) 2 178.753( 97) 0 20 20 H 5 1.065019( 19) 4 117.911( 59) 3 178.562( 98) 0 21 21 H 7 1.095098( 20) 6 105.562( 60) 1 463.537( 99) 0 22 22 H 9 1.088657( 21) 8 109.262( 61) 7 177.204(100) 0 23 23 H 9 1.085946( 22) 8 115.998( 62) 7 56.127(101) 0 24 24 H 9 1.088854( 23) 8 110.174( 63) 7 294.296(102) 0 25 25 H 10 1.089546( 24) 8 106.722( 64) 7 181.951(103) 0 26 26 H 10 1.084472( 25) 8 113.081( 65) 7 64.566(104) 0 27 27 H 10 1.084389( 26) 8 114.395( 66) 7 299.952(105) 0 28 28 H 11 1.088148( 27) 8 108.739( 67) 7 170.221(106) 0 29 29 H 11 1.088208( 28) 8 111.501( 68) 7 52.495(107) 0 30 30 H 11 1.084948( 29) 8 114.521( 69) 7 289.915(108) 0 31 31 H 13 1.087209( 30) 12 108.773( 70) 7 215.280(109) 0 32 32 H 13 1.083112( 31) 12 113.516( 71) 7 96.061(110) 0 33 33 H 13 1.088144( 32) 12 112.487( 72) 7 333.475(111) 0 34 34 H 14 1.088489( 33) 12 107.589( 73) 7 160.475(112) 0 35 35 H 14 1.088732( 34) 12 111.577( 74) 7 43.661(113) 0 36 36 H 14 1.084955( 35) 12 116.498( 75) 7 279.221(114) 0 37 37 H 15 1.088399( 36) 12 112.004( 76) 7 60.385(115) 0 38 38 H 15 1.086448( 37) 12 112.749( 77) 7 -60.929(116) 0 39 39 H 15 1.088148( 38) 12 110.108( 78) 7 179.404(117) 0 40 40 H 16 1.079576( 39) 3 109.054( 79) 2 -261.544(118) 0 41 41 H 16 1.077888( 40) 3 108.834( 80) 2 -21.708(119) 0 42 42 H 16 1.078608( 41) 3 108.919( 81) 2 -140.885(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.367288 3 7 0 1.141550 0.000000 2.068566 4 6 0 2.317280 0.008741 1.412668 5 6 0 2.369118 0.003679 0.052384 6 6 0 1.195824 -0.027361 -0.726080 7 6 0 1.266966 0.088549 -2.249626 8 14 0 2.715613 -1.053973 -2.940419 9 6 0 4.330959 -0.074192 -2.938526 10 6 0 2.492339 -1.644701 -4.712143 11 6 0 2.840935 -2.603347 -1.868843 12 14 0 -0.379722 -0.163492 -3.244071 13 6 0 -0.075622 0.291140 -5.050863 14 6 0 -1.746469 1.034912 -2.696178 15 6 0 -0.982233 -1.934171 -3.026676 16 6 0 1.123729 -0.033476 3.563566 17 1 0 -0.940630 0.011155 -0.493280 18 1 0 -0.911360 0.011864 1.925718 19 1 0 3.202574 0.029165 2.011952 20 1 0 3.327977 0.034729 -0.410099 21 1 0 1.599189 1.112384 -2.451190 22 1 0 5.142213 -0.718557 -3.272939 23 1 0 4.631320 0.346625 -1.983552 24 1 0 4.270695 0.750609 -3.646816 25 1 0 3.343388 -2.286332 -4.938272 26 1 0 2.504034 -0.835999 -5.434599 27 1 0 1.598778 -2.236329 -4.877746 28 1 0 3.516509 -3.307596 -2.350197 29 1 0 1.877998 -3.101156 -1.773265 30 1 0 3.222565 -2.429172 -0.868277 31 1 0 -0.974528 0.753212 -5.451464 32 1 0 0.152740 -0.561524 -5.678515 33 1 0 0.729920 1.013176 -5.168440 34 1 0 -2.483549 1.080950 -3.495805 35 1 0 -1.363383 2.045306 -2.563192 36 1 0 -2.294835 0.766372 -1.799346 37 1 0 -1.182914 -2.171481 -1.983593 38 1 0 -0.271653 -2.668135 -3.396465 39 1 0 -1.911737 -2.082731 -3.572586 40 1 0 1.283329 -1.048349 3.895296 41 1 0 0.166762 0.323270 3.908224 42 1 0 1.902310 0.612777 3.937148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367288 0.000000 3 N 2.362647 1.339749 0.000000 4 C 2.713945 2.317741 1.346336 0.000000 5 C 2.369699 2.709558 2.360493 1.361281 0.000000 6 C 1.399263 2.411003 2.795308 2.415205 1.408399 7 C 2.583382 3.833420 4.320920 3.810765 2.553662 8 Si 4.139019 5.200169 5.355229 4.498600 3.193049 9 C 5.234276 6.107597 5.937070 4.795276 3.577768 10 C 5.578627 6.773202 7.106876 6.346481 5.043119 11 C 4.282628 5.031985 5.016824 4.226764 3.272661 12 Si 3.270309 4.629854 5.528573 5.384117 4.295426 13 C 5.059812 6.425195 7.228592 6.898041 5.665908 14 C 3.374992 4.542350 5.666964 5.869387 5.055303 15 C 3.723784 4.900277 5.849185 5.862549 4.946456 16 C 3.736695 2.467291 1.495480 2.460225 3.725690 17 H 1.062184 2.084855 3.301311 3.774471 3.354435 18 H 2.130518 1.068907 2.057908 3.269151 3.777695 19 H 3.782232 3.266944 2.062008 1.069253 2.129602 20 H 3.353329 3.773027 3.305366 2.084385 1.065019 21 H 3.130996 4.286674 4.677075 4.082045 2.844275 22 H 6.137655 6.963504 6.712176 5.519432 4.389699 23 H 5.050124 5.726902 5.358947 4.123501 3.062713 24 H 5.665820 6.628988 6.559006 5.473991 4.225871 25 H 6.386869 7.494374 7.692281 6.830425 5.576738 26 H 6.041850 7.296215 7.671555 6.901705 5.552499 27 H 5.599078 6.823321 7.311736 6.717582 5.469666 28 H 5.369306 6.093087 6.008834 5.157071 4.248934 29 H 4.035903 4.796573 4.991912 4.473767 3.635133 30 H 4.127918 4.613410 4.342413 3.459143 2.737655 31 H 5.588872 6.929098 7.848309 7.648957 6.483371 32 H 5.708254 7.069793 7.830090 7.436082 6.170493 33 H 5.317150 6.653949 7.319168 6.843945 5.564445 34 H 4.422343 5.566519 6.728448 6.949151 6.107252 35 H 3.551344 4.635813 5.648995 5.788121 4.994100 36 H 3.015168 3.985118 5.230374 5.671213 5.075732 37 H 3.170056 4.164494 5.151548 5.342220 4.636102 38 H 4.327668 5.466816 6.243609 6.082434 5.099688 39 H 4.555862 5.691648 6.744103 6.863790 5.984917 40 H 4.233119 3.022713 2.110942 2.889625 4.129609 41 H 3.925115 2.566841 2.106907 3.309299 4.451968 42 H 4.415362 3.255529 2.108519 2.628699 3.959837 6 7 8 9 10 6 C 0.000000 7 C 1.529604 0.000000 8 Si 2.875237 1.970059 0.000000 9 C 3.837470 3.144697 1.889263 0.000000 10 C 4.492820 3.251105 1.880908 2.998790 0.000000 11 C 3.263127 3.141445 1.887999 3.124263 3.020740 12 Si 2.973408 1.940110 3.235160 4.721424 3.549359 13 C 4.519044 3.112959 3.748905 4.900345 3.233672 14 C 3.696863 3.189953 4.932877 6.182554 5.404806 15 C 3.697648 3.123155 3.802139 5.630036 3.872627 16 C 4.290256 5.816236 6.773281 7.250184 8.541457 17 H 2.149446 2.822095 4.526710 5.811726 5.685591 18 H 3.387300 4.710040 6.162000 7.151935 7.641372 19 H 3.395152 4.680935 5.092769 5.078500 6.965609 20 H 2.156333 2.763064 2.821840 2.722275 4.693225 21 H 2.106591 1.095098 2.485730 3.017951 3.675751 22 H 4.747444 4.088537 2.472137 1.088657 3.154502 23 H 3.677463 3.384712 2.558750 1.085946 3.998228 24 H 4.311701 3.378292 2.484712 1.088854 3.167804 25 H 5.239994 4.144926 2.429861 3.141313 1.089546 26 H 4.953328 3.539659 2.512610 3.185653 1.084472 27 H 4.719983 3.524511 2.529530 3.987509 1.084389 28 H 4.333966 4.074844 2.463455 3.385906 3.064789 29 H 3.318157 3.282452 2.500961 4.066615 3.337016 30 H 3.145885 3.474394 2.538100 3.325718 3.990480 31 H 5.258229 3.964572 4.815434 5.928544 4.279690 32 H 5.089200 3.663519 3.782590 5.020213 2.753338 33 H 4.586321 3.108509 3.630448 4.372912 3.221589 34 H 4.736825 4.074823 5.647799 6.934149 5.802423 35 H 3.771004 3.293320 5.136734 6.087583 5.753323 36 H 3.737194 3.653577 5.451633 6.775354 6.100385 37 H 3.440491 3.343713 4.166876 5.976061 4.607598 38 H 4.032137 3.358853 3.425968 5.303045 3.227705 39 H 4.688718 4.070483 4.782296 6.588438 4.570158 40 H 4.733623 6.249229 6.984159 7.545737 8.712367 41 H 4.760115 6.259766 7.436220 8.023497 9.142863 42 H 4.759685 6.241367 7.123234 7.324285 8.958492 11 12 13 14 15 11 C 0.000000 12 Si 4.268112 0.000000 13 C 5.197076 1.887767 0.000000 14 C 5.913179 1.898514 2.981521 0.000000 15 C 4.050307 1.882972 3.141860 3.083624 0.000000 16 C 6.250128 6.972890 8.703574 6.968779 7.174887 17 H 4.798753 2.812823 4.647386 2.559338 3.194389 18 H 5.942874 5.200011 7.032008 4.806865 5.321493 19 H 4.703347 6.363627 7.790927 6.904422 6.837768 20 H 3.053619 4.670945 5.760809 5.654779 5.413035 21 H 3.960773 2.484474 3.199645 3.355510 4.034405 22 H 3.289346 5.549838 5.604133 7.131708 6.248777 23 H 3.452676 5.192270 5.618431 6.454283 6.148343 24 H 4.056405 4.756487 4.590526 6.098427 5.931768 25 H 3.126396 4.608505 4.283184 6.477986 4.742280 26 H 3.993950 3.683304 2.841183 5.391293 4.377001 27 H 3.275844 3.298486 3.036723 5.162455 3.190514 28 H 1.088148 5.085766 5.757421 6.831984 4.752115 29 H 1.088208 3.986281 5.105580 5.576341 3.333739 30 H 1.084948 4.873826 5.980983 6.327117 4.752267 31 H 6.217669 2.463071 1.087209 2.875213 3.619624 32 H 5.090091 2.523581 1.083112 3.879425 3.194460 33 H 5.331319 2.513772 1.088144 3.499294 4.025602 34 H 6.676165 2.457253 2.973234 1.088489 3.400733 35 H 6.306218 2.511966 3.305137 1.088732 4.024466 36 H 6.142961 2.572846 3.965239 1.084955 3.243794 37 H 4.048584 2.503186 4.086409 3.332615 1.088399 38 H 3.467857 2.511600 3.395993 4.046979 1.086448 39 H 5.075596 2.477594 3.345427 3.242700 1.088148 40 H 6.170045 7.383717 9.147389 7.547660 7.336971 41 H 7.006483 7.189640 8.962423 6.912671 7.383026 42 H 6.703284 7.574971 9.208692 7.582401 7.956280 16 17 18 19 20 16 C 0.000000 17 H 4.552095 0.000000 18 H 2.612698 2.419175 0.000000 19 H 2.594807 4.841761 4.114874 0.000000 20 H 4.544597 4.269482 4.840303 2.425301 0.000000 21 H 6.141364 3.390693 5.164429 4.864550 2.883766 22 H 7.959607 6.727553 8.012821 5.679028 3.471995 23 H 6.574054 5.777550 6.790859 4.255133 2.066819 24 H 7.906187 6.135919 7.645428 5.803708 3.446381 25 H 9.071025 6.587049 8.396365 7.327140 5.088410 26 H 9.138723 6.082764 8.158312 7.529116 5.165526 27 H 8.736932 5.542863 7.592252 7.427824 5.301670 28 H 7.170623 5.859038 6.993446 5.500988 3.869193 29 H 6.201721 4.389704 5.581567 5.087364 3.714085 30 H 5.457628 4.840250 5.554674 3.786758 2.508355 31 H 9.289365 5.013520 7.414607 8.583414 6.666567 32 H 9.307938 5.330111 7.699704 8.294195 6.180117 33 H 8.803322 5.064771 7.350068 7.657697 5.508999 34 H 8.005567 3.541216 5.745226 7.985839 6.662581 35 H 6.931394 2.932751 4.948689 6.770873 5.539592 36 H 6.409927 2.027321 4.044674 6.729857 5.837921 37 H 6.376726 2.653984 4.485916 6.327694 5.262259 38 H 7.571694 4.006820 5.993100 6.971130 5.401961 39 H 8.021108 3.848316 5.968202 7.861511 6.476076 40 H 1.079576 5.032707 3.133680 2.896812 4.887746 41 H 1.077888 4.549393 2.278081 3.591448 5.359519 42 H 1.078608 5.298392 3.510512 2.395343 4.611423 21 22 23 24 25 21 H 0.000000 22 H 4.071934 0.000000 23 H 3.162103 1.748755 0.000000 24 H 2.949127 1.748651 1.749200 0.000000 25 H 4.558408 2.909816 4.161923 3.427940 0.000000 26 H 3.676367 3.412705 4.222993 2.972303 1.747662 27 H 4.135464 4.175521 4.923852 4.192390 1.746376 28 H 4.818977 3.193351 3.838041 4.326551 2.787666 29 H 4.276826 4.310556 4.417261 4.906249 3.581700 30 H 4.205186 3.520462 3.306581 4.350847 4.074293 31 H 3.969214 6.657822 6.604335 5.546992 5.305336 32 H 3.912775 5.541326 5.876662 4.775672 3.701777 33 H 2.854631 5.104915 5.080228 3.862819 4.215441 34 H 4.214374 7.838376 7.310779 6.764003 6.882768 35 H 3.108008 7.103905 6.257632 5.881608 6.823327 36 H 3.963338 7.725684 6.941307 6.820527 7.138727 37 H 4.329262 6.616693 6.336100 6.406775 5.406545 38 H 4.322721 5.755525 5.926571 5.690643 3.948603 39 H 4.877796 7.190896 7.158100 6.801162 5.433498 40 H 6.711663 8.147597 6.907666 8.309275 9.154691 41 H 6.566331 8.798274 7.392284 8.608340 9.755075 42 H 6.415011 8.015908 6.524801 7.946368 9.447467 26 27 28 29 30 26 H 0.000000 27 H 1.757981 0.000000 28 H 4.080127 3.348703 0.000000 29 H 4.350658 3.234763 1.749338 0.000000 30 H 4.889355 4.330095 1.747603 1.754544 0.000000 31 H 3.824431 3.986027 6.802751 6.043360 6.982031 32 H 2.379793 2.353132 5.471156 4.967617 6.004192 33 H 2.576387 3.376196 5.863159 5.456466 6.046027 34 H 5.684154 5.438704 7.521465 6.283331 7.196152 35 H 5.612826 5.697715 7.246534 6.133237 6.627565 36 H 6.229913 5.801120 7.118453 5.689551 6.443609 37 H 5.223652 4.014740 4.848683 3.205887 4.551767 38 H 3.900661 2.424699 3.981678 2.728239 4.319537 39 H 4.951815 3.748434 5.697402 4.317041 5.813293 40 H 9.411809 8.858729 7.006958 6.058071 5.325311 41 H 9.700263 9.262586 7.973194 6.850864 6.303081 42 H 9.502141 9.268868 7.583249 6.811954 5.838548 31 32 33 34 35 31 H 0.000000 32 H 1.746659 0.000000 33 H 1.747234 1.752995 0.000000 34 H 2.491818 3.796309 3.623353 0.000000 35 H 3.187919 4.335831 3.497789 1.747719 0.000000 36 H 3.883471 4.775132 4.534408 1.735669 1.756912 37 H 4.541297 4.245984 4.893283 3.815330 4.260258 38 H 4.052489 3.134593 4.206553 4.354077 4.909454 39 H 3.528614 3.318294 4.371469 3.215858 4.284887 40 H 9.782916 9.652620 9.311683 8.564557 7.634648 41 H 9.438811 9.627493 9.120250 7.900498 6.869205 42 H 9.820486 9.843828 9.189481 8.643132 7.414264 36 37 38 39 40 36 H 0.000000 37 H 3.146632 0.000000 38 H 4.294169 1.753074 0.000000 39 H 3.377652 1.750418 1.750312 0.000000 40 H 6.966018 6.473415 7.629643 8.188263 0.000000 41 H 6.231545 6.539030 7.905643 8.128439 1.768679 42 H 7.109641 7.233663 8.323003 8.843576 1.773198 41 42 41 H 0.000000 42 H 1.759767 0.000000 Interatomic angles: C1-C2-N3=121.5633 C2-N3-C4=119.2804 N3-C4-C5=121.3353 C2-C1-C6=121.2586 C1-C6-C7=123.7185 C6-C7-Si8=109.8471 C7-Si8-C9=109.1235 C7-Si8-C10=115.1597 C9-Si8-C10=105.3857 C7-Si8-C11=109.0092 C9-Si8-C11=111.6088 C10-Si8-C11=106.545 C6-C7-Si12=117.466 Si8-C7-Si12=111.6569 C7-Si12-C13=108.8185 C7-Si12-C14=112.4017 C13-Si12-C14=103.896 C7-Si12-C15=109.5464 C13-Si12-C15=112.8621 C14-Si12-C15=109.2637 C2-N3-C16=120.8718 C4-N3-C16=119.8392 C2-C1-H17=117.6715 C6-C1-H17=121.0668 C1-C2-H18=121.4955 N3-C2-H18=116.9373 N3-C4-H19=116.7512 C5-C4-H19=121.911 C4-C5-H20=117.9114 C6-C7-H21=105.5624 Si8-C7-H21=104.7489 Si12-C7-H21=106.5351 Si8-C9-H22=109.2616 Si8-C9-H23=115.9977 H22-C9-H23=107.0607 Si8-C9-H24=110.1737 H22-C9-H24=106.8447 H23-C9-H24=107.0861 Si8-C10-H25=106.722 Si8-C10-H26=113.0808 H25-C10-H26=107.0053 Si8-C10-H27=114.3945 H25-C10-H27=106.8973 H26-C10-H27=108.3004 Si8-C11-H28=108.7391 Si8-C11-H29=111.5013 H28-C11-H29=106.9876 Si8-C11-H30=114.5215 H28-C11-H30=107.066 H29-C11-H30=107.6798 Si12-C13-H31=108.7735 Si12-C13-H32=113.5161 H31-C13-H32=107.1803 Si12-C13-H33=112.487 H31-C13-H33=106.8726 H32-C13-H33=107.6782 Si12-C14-H34=107.5887 Si12-C14-H35=111.5772 H34-C14-H35=106.783 Si12-C14-H36=116.4984 H34-C14-H36=105.9893 H35-C14-H36=107.8531 Si12-C15-H37=112.0044 Si12-C15-H38=112.7493 H37-C15-H38=107.4269 Si12-C15-H39=110.108 H37-C15-H39=107.0696 H38-C15-H39=107.1993 N3-C16-H40=109.0541 N3-C16-H41=108.8337 H40-C16-H41=110.1286 N3-C16-H42=108.919 H40-C16-H42=110.4937 H41-C16-H42=109.3788 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.614490 1.230958 0.050914 2 6 0 2.973201 1.226761 0.203755 3 7 0 3.699007 0.120226 -0.005323 4 6 0 3.077967 -1.012999 -0.383121 5 6 0 1.726977 -1.060254 -0.543367 6 6 0 0.920284 0.069372 -0.305085 7 6 0 -0.579278 0.034558 -0.604731 8 14 0 -1.353472 -1.653949 0.051546 9 6 0 -1.203944 -2.968746 -1.296884 10 6 0 -3.184080 -1.582005 0.477587 11 6 0 -0.454195 -2.170590 1.629179 12 14 0 -1.636663 1.566899 -0.058933 13 6 0 -3.374899 1.393303 -0.774518 14 6 0 -0.996311 3.190753 -0.805528 15 6 0 -1.628756 1.701008 1.819241 16 6 0 5.180532 0.124405 0.198461 17 1 0 1.101684 2.145300 0.221924 18 1 0 3.506328 2.109736 0.484275 19 1 0 3.698149 -1.866139 -0.558703 20 1 0 1.295074 -1.978616 -0.866376 21 1 0 -0.659646 -0.027120 -1.695133 22 1 0 -1.585885 -3.915635 -0.919133 23 1 0 -0.201515 -3.155761 -1.670301 24 1 0 -1.819483 -2.699532 -2.153761 25 1 0 -3.457112 -2.567033 0.854792 26 1 0 -3.813628 -1.386438 -0.383519 27 1 0 -3.435726 -0.866756 1.252824 28 1 0 -0.992115 -3.000919 2.082236 29 1 0 -0.437836 -1.365283 2.360894 30 1 0 0.568737 -2.498787 1.477489 31 1 0 -3.745437 2.381111 -1.037121 32 1 0 -4.085698 0.958513 -0.082525 33 1 0 -3.392685 0.797080 -1.684606 34 1 0 -1.804585 3.917940 -0.753556 35 1 0 -0.744403 3.075438 -1.858420 36 1 0 -0.148248 3.650551 -0.309039 37 1 0 -0.623147 1.831895 2.214502 38 1 0 -2.058161 0.828949 2.304520 39 1 0 -2.210975 2.564327 2.135098 40 1 0 5.403689 -0.287858 1.170945 41 1 0 5.537636 1.139441 0.135038 42 1 0 5.641888 -0.466422 -0.577084 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5693342 0.3044601 0.2296353 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1423.6084935739 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65795312 A.U. after 12 cycles Convg = 0.3988D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000562663 -0.008675667 -0.000671129 2 6 -0.000131528 0.000135089 0.000045411 3 7 0.000463019 -0.000307655 -0.000010738 4 6 -0.000019524 0.000080698 -0.000047911 5 6 -0.000165169 -0.000029141 0.000044578 6 6 0.001191385 0.017042158 0.001009927 7 6 0.001471568 -0.013605517 -0.001549003 8 14 -0.000329868 -0.000198477 0.000155401 9 6 0.000051185 0.000052124 0.000063707 10 6 0.000206716 -0.000043693 0.000057057 11 6 0.000088447 0.000031271 -0.000047379 12 14 -0.001610212 0.005649273 0.000503632 13 6 -0.000086961 -0.000000785 -0.000131421 14 6 0.000216956 0.000186245 0.000134730 15 6 -0.000062052 -0.000044145 -0.000039460 16 6 -0.000325843 0.000131758 0.000006919 17 1 -0.000799174 0.000232087 -0.000651416 18 1 -0.000046580 -0.000022085 0.000042153 19 1 -0.000024743 -0.000003797 -0.000055080 20 1 -0.000027854 0.000006140 0.000015064 21 1 -0.000085007 0.000091232 0.000139599 22 1 0.000025310 0.000047865 0.000023556 23 1 0.000134484 -0.000166503 -0.000020145 24 1 -0.000073734 0.000073410 0.000082907 25 1 0.000072781 0.000019709 0.000033311 26 1 -0.000012045 -0.000110819 0.000043670 27 1 0.000111666 -0.000025355 0.000067870 28 1 0.000003480 -0.000050471 -0.000016886 29 1 -0.000055466 0.000006805 -0.000082928 30 1 -0.000025266 -0.000042508 -0.000014036 31 1 0.000070202 -0.000005073 -0.000018294 32 1 -0.000078874 0.000044954 0.000090535 33 1 -0.000048827 0.000011935 -0.000044725 34 1 0.000078555 0.000172067 -0.000046520 35 1 0.000048564 -0.000058743 0.000098568 36 1 0.000310746 -0.000559952 0.000758989 37 1 -0.000072718 -0.000228230 0.000000686 38 1 0.000069196 0.000009114 0.000098160 39 1 0.000064887 0.000171490 -0.000059785 40 1 0.000060116 0.000034721 -0.000013873 41 1 -0.000084837 -0.000015693 0.000048211 42 1 -0.000010316 -0.000035835 -0.000043910 ------------------------------------------------------------------- Cartesian Forces: Max 0.017042158 RMS 0.002176175 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000031( 1) 3 N 2 -0.000145( 2) 1 0.000003( 42) 4 C 3 -0.000186( 3) 2 -0.000943( 43) 1 0.000079( 82) 0 5 C 4 -0.000067( 4) 3 -0.000488( 44) 2 -0.000048( 83) 0 6 C 1 0.000596( 5) 2 0.001198( 45) 3 -0.000424( 84) 0 7 C 6 -0.000908( 6) 1 -0.004066( 46) 2 -0.000383( 85) 0 8 Si 7 0.000260( 7) 6 -0.002509( 47) 1 0.000007( 86) 0 9 C 8 0.000121( 8) 7 0.000009( 48) 6 0.000746( 87) 0 10 C 8 -0.000185( 9) 7 0.001679( 49) 6 -0.000305( 88) 0 11 C 8 -0.000046( 10) 7 0.000333( 50) 6 0.000638( 89) 0 12 Si 7 -0.000450( 11) 6 -0.006659( 51) 1 0.018911( 90) 0 13 C 12 0.000088( 12) 7 0.000607( 52) 6 -0.000045( 91) 0 14 C 12 -0.000363( 13) 7 -0.004155( 53) 6 -0.003226( 92) 0 15 C 12 0.000086( 14) 7 0.000444( 54) 6 -0.000395( 93) 0 16 C 3 -0.000001( 15) 2 -0.000881( 55) 1 -0.000185( 94) 0 17 H 1 0.001013( 16) 2 0.000411( 56) 3 0.000396( 95) 0 18 H 2 0.000061( 17) 1 0.000024( 57) 6 0.000039( 96) 0 19 H 4 -0.000051( 18) 3 0.000064( 58) 2 0.000005( 97) 0 20 H 5 -0.000031( 19) 4 -0.000003( 59) 3 -0.000013( 98) 0 21 H 7 0.000034( 20) 6 -0.000312( 60) 1 -0.000211( 99) 0 22 H 9 -0.000017( 21) 8 0.000113( 61) 7 -0.000026( 100) 0 23 H 9 -0.000045( 22) 8 0.000110( 62) 7 0.000375( 101) 0 24 H 9 0.000006( 23) 8 -0.000059( 63) 7 0.000251( 102) 0 25 H 10 0.000038( 24) 8 -0.000123( 64) 7 -0.000083( 103) 0 26 H 10 -0.000112( 25) 8 0.000087( 65) 7 -0.000010( 104) 0 27 H 10 -0.000089( 26) 8 -0.000073( 66) 7 -0.000173( 105) 0 28 H 11 0.000042( 27) 8 0.000040( 67) 7 -0.000051( 106) 0 29 H 11 0.000039( 28) 8 -0.000156( 68) 7 0.000101( 107) 0 30 H 11 -0.000029( 29) 8 0.000084( 69) 7 0.000023( 108) 0 31 H 13 -0.000053( 30) 12 0.000097( 70) 7 0.000027( 109) 0 32 H 13 -0.000104( 31) 12 -0.000105( 71) 7 0.000101( 110) 0 33 H 13 -0.000023( 32) 12 0.000104( 72) 7 -0.000072( 111) 0 34 H 14 -0.000012( 33) 12 0.000091( 73) 7 -0.000371( 112) 0 35 H 14 -0.000025( 34) 12 -0.000076( 74) 7 -0.000222( 113) 0 36 H 14 0.000609( 35) 12 -0.001443( 75) 7 0.000636( 114) 0 37 H 15 0.000064( 36) 12 0.000475( 76) 7 -0.000003( 115) 0 38 H 15 0.000006( 37) 12 -0.000048( 77) 7 0.000223( 116) 0 39 H 15 -0.000049( 38) 12 -0.000377( 78) 7 0.000067( 117) 0 40 H 16 -0.000028( 39) 3 -0.000013( 79) 2 0.000125( 118) 0 41 H 16 0.000086( 40) 3 0.000047( 80) 2 0.000084( 119) 0 42 H 16 -0.000044( 41) 3 -0.000062( 81) 2 -0.000041( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.018910608 RMS 0.001974949 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 58 out of a maximum of 130 on scan point 19 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 55 56 57 58 Trust test= 6.99D-02 RLast= 3.10D-01 DXMaxT set to 1.41D-01 Eigenvalues --- 0.00020 0.00164 0.00362 0.00540 0.00676 Eigenvalues --- 0.01151 0.01675 0.02902 0.03654 0.04196 Eigenvalues --- 0.05635 0.07272 0.07775 0.07862 0.07932 Eigenvalues --- 0.08198 0.08278 0.08312 0.08450 0.08563 Eigenvalues --- 0.09052 0.09251 0.09433 0.09732 0.10068 Eigenvalues --- 0.10581 0.11746 0.13174 0.13958 0.15893 Eigenvalues --- 0.17166 0.17800 0.18316 0.18495 0.18755 Eigenvalues --- 0.18937 0.19592 0.19835 0.20030 0.20176 Eigenvalues --- 0.20674 0.21776 0.22036 0.22672 0.23270 Eigenvalues --- 0.23459 0.24507 0.26844 0.28436 0.29504 Eigenvalues --- 0.30033 0.30204 0.30377 0.30727 0.31225 Eigenvalues --- 0.31714 0.31758 0.31977 0.32403 0.32612 Eigenvalues --- 0.33138 0.33328 0.33393 0.33725 0.33928 Eigenvalues --- 0.34149 0.34265 0.34750 0.35117 0.35167 Eigenvalues --- 0.35598 0.36405 0.36618 0.37415 0.37621 Eigenvalues --- 0.38122 0.38379 0.38413 0.38427 0.38462 Eigenvalues --- 0.38492 0.38517 0.38542 0.38608 0.38641 Eigenvalues --- 0.38705 0.38852 0.39137 0.39289 0.39301 Eigenvalues --- 0.39523 0.40018 0.40203 0.40625 0.40822 Eigenvalues --- 0.41170 0.41246 0.41298 0.41325 0.41612 Eigenvalues --- 0.43185 0.44077 0.46171 0.47275 0.49126 Eigenvalues --- 0.51356 0.51788 0.53965 0.56287 0.58078 Eigenvalues --- 0.61625 0.68820 0.74116 0.78942 0.83848 Eigenvalues --- 1.15553 2.15392 3.50378 24.157651000.00000 RFO step: Lambda=-4.61138050D-04. Quartic linear search produced a step of -0.44673. Maximum step size ( 0.141) exceeded in Quadratic search. -- Step size scaled by 0.184 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.58380 0.00003 0.00001 -0.00040 -0.00039 2.58341 r2 2.53176 -0.00014 -0.00013 0.00040 0.00027 2.53203 r3 2.54421 -0.00019 0.00023 -0.00027 -0.00005 2.54416 r4 2.57245 -0.00007 -0.00014 0.00030 0.00016 2.57260 r5 2.64422 0.00060 0.00022 0.00068 0.00090 2.64512 r6 2.89053 -0.00091 -0.00027 -0.00026 -0.00053 2.89000 r7 3.72287 0.00026 0.00117 -0.00113 0.00004 3.72291 r8 3.57019 0.00012 -0.00007 0.00014 0.00007 3.57026 r9 3.55440 -0.00018 -0.00058 0.00003 -0.00055 3.55385 r10 3.56780 -0.00005 -0.00002 -0.00022 -0.00024 3.56756 r11 3.66628 -0.00045 0.00000 0.00049 0.00049 3.66676 r12 3.56736 0.00009 -0.00045 0.00059 0.00015 3.56751 r13 3.58767 -0.00036 -0.00094 0.00065 -0.00029 3.58738 r14 3.55830 0.00009 -0.00025 -0.00039 -0.00064 3.55766 r15 2.82605 0.00000 -0.00002 -0.00002 -0.00004 2.82601 r16 2.00724 0.00101 0.00053 0.00059 0.00113 2.00836 r17 2.01994 0.00006 -0.00002 0.00006 0.00004 2.01998 r18 2.02060 -0.00005 0.00004 -0.00004 0.00000 2.02059 r19 2.01259 -0.00003 0.00004 -0.00018 -0.00014 2.01245 r20 2.06944 0.00003 -0.00040 0.00001 -0.00039 2.06904 r21 2.05726 -0.00002 -0.00001 0.00006 0.00006 2.05732 r22 2.05214 -0.00005 0.00005 -0.00026 -0.00021 2.05193 r23 2.05764 0.00001 -0.00008 0.00003 -0.00005 2.05759 r24 2.05894 0.00004 0.00001 -0.00002 -0.00001 2.05893 r25 2.04935 -0.00011 -0.00023 -0.00009 -0.00031 2.04904 r26 2.04920 -0.00009 0.00032 0.00014 0.00046 2.04966 r27 2.05630 0.00004 0.00008 0.00004 0.00012 2.05642 r28 2.05641 0.00004 0.00002 0.00002 0.00004 2.05645 r29 2.05025 -0.00003 -0.00008 -0.00004 -0.00012 2.05013 r30 2.05453 -0.00005 0.00003 -0.00043 -0.00040 2.05413 r31 2.04679 -0.00010 -0.00018 0.00042 0.00024 2.04702 r32 2.05629 -0.00002 0.00004 -0.00013 -0.00009 2.05620 r33 2.05695 -0.00001 0.00013 -0.00051 -0.00038 2.05657 r34 2.05741 -0.00003 0.00025 -0.00010 0.00015 2.05756 r35 2.05027 0.00061 -0.00033 0.00105 0.00072 2.05099 r36 2.05678 0.00006 -0.00024 0.00017 -0.00007 2.05670 r37 2.05309 0.00001 0.00036 -0.00010 0.00026 2.05335 r38 2.05630 -0.00005 -0.00001 -0.00002 -0.00004 2.05626 r39 2.04010 -0.00003 -0.00010 -0.00005 -0.00015 2.03995 r40 2.03691 0.00009 -0.00007 0.00006 -0.00001 2.03691 r41 2.03827 -0.00004 0.00018 0.00001 0.00018 2.03846 a1 2.12168 0.00000 -0.00011 -0.00015 -0.00026 2.12142 a2 2.08184 -0.00094 0.00000 0.00000 0.00000 2.08183 a3 2.11770 -0.00049 0.00003 0.00022 0.00025 2.11795 a4 2.11636 0.00120 0.00012 0.00000 0.00012 2.11649 a5 2.15929 -0.00407 -0.00103 -0.00295 -0.00398 2.15531 a6 1.91719 -0.00251 -0.00308 -0.00062 -0.00371 1.91348 a7 1.90457 0.00001 0.00099 0.00061 0.00160 1.90616 a8 2.00992 0.00168 0.00075 0.00006 0.00082 2.01074 a9 1.90257 0.00033 0.00121 0.00021 0.00141 1.90398 a10 2.05017 -0.00666 -0.00538 -0.00275 -0.00813 2.04203 a11 1.89924 0.00061 0.00385 -0.00500 -0.00115 1.89809 a12 1.96178 -0.00415 -0.00396 -0.00302 -0.00697 1.95481 a13 1.91195 0.00044 -0.00027 0.00144 0.00118 1.91312 a14 2.10961 -0.00088 0.00052 -0.00094 -0.00042 2.10919 a15 2.05376 0.00041 0.00008 0.00030 0.00038 2.05413 a16 2.12050 0.00002 -0.00009 0.00022 0.00013 2.12062 a17 2.03769 0.00006 -0.00013 0.00012 0.00000 2.03769 a18 2.05794 0.00000 0.00031 -0.00005 0.00025 2.05820 a19 1.84241 -0.00031 0.00080 0.00014 0.00095 1.84336 a20 1.90697 0.00011 -0.00173 0.00043 -0.00130 1.90567 a21 2.02454 0.00011 -0.00084 0.00129 0.00045 2.02499 a22 1.92289 -0.00006 0.00258 -0.00145 0.00113 1.92402 a23 1.86265 -0.00012 -0.00046 0.00065 0.00019 1.86284 a24 1.97363 0.00009 0.00180 0.00061 0.00241 1.97604 a25 1.99656 -0.00007 -0.00182 -0.00097 -0.00278 1.99378 a26 1.89786 0.00004 -0.00075 0.00010 -0.00064 1.89721 a27 1.94607 -0.00016 0.00009 -0.00093 -0.00085 1.94522 a28 1.99878 0.00008 0.00058 0.00076 0.00134 2.00012 a29 1.89845 0.00010 -0.00048 0.00360 0.00313 1.90158 a30 1.98123 -0.00010 0.00015 -0.00449 -0.00434 1.97689 a31 1.96327 0.00010 0.00010 0.00154 0.00164 1.96491 a32 1.87778 0.00009 0.00062 0.00141 0.00203 1.87981 a33 1.94739 -0.00008 -0.00635 0.00596 -0.00038 1.94701 a34 2.03328 -0.00144 0.00529 -0.00881 -0.00352 2.02976 a35 1.95485 0.00047 0.00402 0.00026 0.00428 1.95912 a36 1.96785 -0.00005 -0.00263 0.00047 -0.00216 1.96569 a37 1.92175 -0.00038 -0.00137 -0.00135 -0.00272 1.91903 a38 1.90335 -0.00001 -0.00012 0.00000 -0.00012 1.90323 a39 1.89951 0.00005 -0.00004 0.00007 0.00003 1.89954 a40 1.90100 -0.00006 0.00014 -0.00004 0.00010 1.90110 d1 0.00744 0.00008 0.00062 0.00076 0.00138 0.00882 d2 -0.01195 -0.00005 -0.00109 -0.00029 -0.00137 -0.01332 d3 0.02288 -0.00042 0.00080 -0.00101 -0.00021 0.02267 d4 3.23408 -0.00038 0.00099 -0.00324 -0.00226 3.23183 d6 4.74971 0.00075 -0.00090 0.00440 0.00349 4.75320 d7 2.68609 -0.00031 -0.00371 0.00404 0.00033 2.68642 d8 0.59794 0.00064 -0.00164 0.00478 0.00315 0.60109 d10 2.99044 -0.00005 0.00903 -0.01075 -0.00172 2.98872 d11 0.99180 -0.00323 0.01199 -0.01696 -0.00498 0.98683 d12 5.15146 -0.00039 0.00955 -0.01023 -0.00069 5.15077 d13 3.16768 -0.00018 -0.00346 -0.00044 -0.00390 3.16377 d14 3.15345 0.00040 0.00054 0.00237 0.00291 3.15636 d15 3.15145 0.00004 0.00092 -0.00082 0.00010 3.15155 d16 3.11983 0.00000 -0.00135 -0.00002 -0.00136 3.11847 d17 3.11649 -0.00001 -0.00080 0.00051 -0.00029 3.11620 d18 8.09025 -0.00021 0.00324 -0.00013 0.00311 8.09336 d19 3.09279 -0.00003 0.03335 -0.02791 0.00545 3.09824 d20 0.97961 0.00037 0.03753 -0.02986 0.00767 0.98728 d21 5.13643 0.00025 0.03436 -0.02873 0.00563 5.14206 d22 3.17564 -0.00008 -0.00354 -0.00545 -0.00900 3.16664 d23 1.12688 -0.00001 -0.00455 -0.00636 -0.01092 1.11596 d24 5.23515 -0.00017 -0.00487 -0.00544 -0.01030 5.22485 d25 2.97091 -0.00005 0.00236 0.00943 0.01179 2.98270 d26 0.91622 0.00010 0.00311 0.01005 0.01316 0.92938 d27 5.05998 0.00002 0.00226 0.01004 0.01230 5.07227 d28 3.75734 0.00003 -0.00518 0.01677 0.01159 3.76892 d29 1.67658 0.00010 -0.00513 0.01715 0.01202 1.68860 d30 5.82024 -0.00007 -0.00570 0.02050 0.01481 5.83505 d31 2.80082 -0.00037 0.04075 -0.06715 -0.02640 2.77442 d32 0.76203 -0.00022 0.04376 -0.07209 -0.02833 0.73370 d33 4.87333 0.00064 0.04724 -0.07345 -0.02621 4.84712 d34 1.05392 0.00000 0.00772 0.00600 0.01372 1.06764 d35 -1.06340 0.00022 0.00726 0.00513 0.01239 -1.05101 d36 3.13119 0.00007 0.01003 0.00530 0.01533 3.14652 d37 -4.56481 0.00012 0.05315 0.00991 0.06305 -4.50176 d38 -0.37888 0.00008 0.05460 0.00999 0.06459 -0.31429 d39 -2.45891 -0.00004 0.05362 0.00956 0.06318 -2.39573 d5 10.05245 0.00001 0.00514 0.00014 0.00529 10.05774 d9 6.02139 0.01891 0.00000 0.00000 0.00000 6.02139 Item Value Threshold Converged? Maximum Force 0.006659 0.002500 NO RMS Force 0.000963 0.001667 YES Maximum Displacement 0.064588 0.010000 NO RMS Displacement 0.011786 0.006667 NO Predicted change in Energy=-1.318997D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.367082( 1) 3 3 N 2 1.339891( 2) 1 121.548( 42) 4 4 C 3 1.346312( 3) 2 119.280( 43) 1 0.505( 82) 0 5 5 C 4 1.361364( 4) 3 121.350( 44) 2 -0.763( 83) 0 6 6 C 1 1.399739( 5) 2 121.266( 45) 3 1.299( 84) 0 7 7 C 6 1.529321( 6) 1 123.490( 46) 2 185.170( 85) 0 8 8 Si 7 1.970079( 7) 6 109.635( 47) 1 576.266( 86) 0 9 9 C 8 1.889301( 8) 7 109.215( 48) 6 272.338( 87) 0 10 10 C 8 1.880618( 9) 7 115.207( 49) 6 153.921( 88) 0 11 11 C 8 1.887871( 10) 7 109.090( 50) 6 34.440( 89) 0 12 12 Si 7 1.940368( 11) 6 117.000( 51) 1 345.000( 90) 0 13 13 C 12 1.887844( 12) 7 108.753( 52) 6 171.241( 91) 0 14 14 C 12 1.898362( 13) 7 112.002( 53) 6 56.541( 92) 0 15 15 C 12 1.882635( 14) 7 109.614( 54) 6 295.118( 93) 0 16 16 C 3 1.495462( 15) 2 120.847( 55) 1 181.271( 94) 0 17 17 H 1 1.062781( 16) 2 117.693( 56) 3 180.846( 95) 0 18 18 H 2 1.068926( 17) 1 121.503( 57) 6 180.571( 96) 0 19 19 H 4 1.069251( 18) 3 116.751( 58) 2 178.675( 97) 0 20 20 H 5 1.064945( 19) 4 117.926( 59) 3 178.545( 98) 0 21 21 H 7 1.094890( 20) 6 105.617( 60) 1 463.716( 99) 0 22 22 H 9 1.088687( 21) 8 109.187( 61) 7 177.516(100) 0 23 23 H 9 1.085832( 22) 8 116.024( 62) 7 56.567(101) 0 24 24 H 9 1.088828( 23) 8 110.238( 63) 7 294.618(102) 0 25 25 H 10 1.089541( 24) 8 106.733( 64) 7 181.435(103) 0 26 26 H 10 1.084307( 25) 8 113.219( 65) 7 63.940(104) 0 27 27 H 10 1.084632( 26) 8 114.235( 66) 7 299.362(105) 0 28 28 H 11 1.088211( 27) 8 108.702( 67) 7 170.896(106) 0 29 29 H 11 1.088229( 28) 8 111.453( 68) 7 53.250(107) 0 30 30 H 11 1.084885( 29) 8 114.598( 69) 7 290.620(108) 0 31 31 H 13 1.086998( 30) 12 108.953( 70) 7 215.943(109) 0 32 32 H 13 1.083237( 31) 12 113.267( 71) 7 96.750(110) 0 33 33 H 13 1.088096( 32) 12 112.581( 72) 7 334.324(111) 0 34 34 H 14 1.088289( 33) 12 107.705( 73) 7 158.962(112) 0 35 35 H 14 1.088814( 34) 12 111.555( 74) 7 42.038(113) 0 36 36 H 14 1.085337( 35) 12 116.297( 75) 7 277.720(114) 0 37 37 H 15 1.088360( 36) 12 112.249( 76) 7 61.171(115) 0 38 38 H 15 1.086586( 37) 12 112.626( 77) 7 -60.218(116) 0 39 39 H 15 1.088128( 38) 12 109.952( 78) 7 180.282(117) 0 40 40 H 16 1.079497( 39) 3 109.047( 79) 2 -257.932(118) 0 41 41 H 16 1.077885( 40) 3 108.836( 80) 2 -18.008(119) 0 42 42 H 16 1.078706( 41) 3 108.925( 81) 2 -137.265(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.367082 3 7 0 1.141856 0.000000 2.068134 4 6 0 2.317383 0.010358 1.411945 5 6 0 2.369223 0.005336 0.051578 6 6 0 1.196147 -0.027119 -0.726475 7 6 0 1.260795 0.086376 -2.250208 8 14 0 2.703817 -1.064409 -2.939116 9 6 0 4.325629 -0.095294 -2.939015 10 6 0 2.476856 -1.661201 -4.708029 11 6 0 2.823267 -2.613580 -1.866801 12 14 0 -0.397447 -0.172512 -3.223983 13 6 0 -0.114956 0.280400 -5.034791 14 6 0 -1.754303 1.024040 -2.648673 15 6 0 -0.994340 -1.943403 -2.995990 16 6 0 1.123732 -0.028475 3.563214 17 1 0 -0.940936 0.013894 -0.493912 18 1 0 -0.911309 0.011582 1.925639 19 1 0 3.202797 0.032018 2.011004 20 1 0 3.327841 0.037976 -0.411124 21 1 0 1.593469 1.109052 -2.455744 22 1 0 5.130709 -0.745028 -3.278028 23 1 0 4.633064 0.318859 -1.983508 24 1 0 4.269786 0.732523 -3.644100 25 1 0 3.330018 -2.299481 -4.935653 26 1 0 2.479813 -0.856220 -5.434471 27 1 0 1.585250 -2.258424 -4.865479 28 1 0 3.505143 -3.315597 -2.342638 29 1 0 1.860658 -3.113978 -1.781786 30 1 0 3.194672 -2.440003 -0.862359 31 1 0 -1.013880 0.750294 -5.425557 32 1 0 0.096790 -0.576825 -5.662271 33 1 0 0.696584 0.993338 -5.165466 34 1 0 -2.492563 1.094906 -3.445116 35 1 0 -1.362423 2.027726 -2.491955 36 1 0 -2.302154 0.736842 -1.756858 37 1 0 -1.196589 -2.179038 -1.952870 38 1 0 -0.280029 -2.675717 -3.362245 39 1 0 -1.921826 -2.096097 -3.544148 40 1 0 1.344350 -1.030355 3.899188 41 1 0 0.145801 0.269167 3.905115 42 1 0 1.860837 0.665661 3.935312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367082 0.000000 3 N 2.362416 1.339891 0.000000 4 C 2.713662 2.317841 1.346312 0.000000 5 C 2.369790 2.709944 2.360711 1.361364 0.000000 6 C 1.399739 2.411324 2.795267 2.414832 1.408022 7 C 2.580794 3.831690 4.320843 3.812286 2.556051 8 Si 4.133037 5.194895 5.352124 4.498465 3.193831 9 C 5.230483 6.104311 5.934393 4.793231 3.575094 10 C 5.573144 6.767671 7.103393 6.346150 5.044084 11 C 4.276281 5.025896 5.014145 4.229792 3.277965 12 Si 3.252967 4.611464 5.514138 5.375460 4.291316 13 C 5.043903 6.409041 7.218707 6.895622 5.667270 14 C 3.337919 4.500280 5.628912 5.839075 5.033148 15 C 3.706951 4.878722 5.829708 5.849324 4.939515 16 C 3.736319 2.467100 1.495462 2.460543 3.726121 17 H 1.062781 2.085390 3.301862 3.774778 3.354815 18 H 2.130423 1.068926 2.058136 3.269302 3.778099 19 H 3.781940 3.267043 2.061982 1.069251 2.129532 20 H 3.353355 3.773325 3.305555 2.084555 1.064945 21 H 3.130467 4.287556 4.679682 4.085364 2.847217 22 H 6.133898 6.961055 6.711741 5.520983 4.390345 23 H 5.049877 5.726553 5.357799 4.121487 3.060204 24 H 5.661018 6.624169 6.553637 5.467814 4.218884 25 H 6.382579 7.490067 7.689519 6.830285 5.577436 26 H 6.034572 7.289973 7.668919 6.902952 5.554389 27 H 5.593423 6.816033 7.305618 6.714867 5.469613 28 H 5.363503 6.086151 6.002767 5.154575 4.248668 29 H 4.041493 4.803569 5.003540 4.491101 3.653763 30 H 4.111351 4.596733 4.330757 3.456351 2.737943 31 H 5.570239 6.908751 7.833616 7.641745 6.480691 32 H 5.692399 7.053645 7.822023 7.437765 6.176644 33 H 5.306034 6.644256 7.315050 6.845114 5.566994 34 H 4.390958 5.528919 6.693560 6.921190 6.086952 35 H 3.489657 4.567279 5.583681 5.731595 4.948212 36 H 2.988210 3.949918 5.199490 5.648824 5.062341 37 H 3.161286 4.147543 5.136633 5.335113 4.637274 38 H 4.306109 5.440994 6.218539 6.062544 5.085348 39 H 4.544009 5.675140 6.728854 6.853532 5.979830 40 H 4.251185 3.046386 2.110781 2.866401 4.114258 41 H 3.917095 2.556428 2.106912 3.316422 4.456788 42 H 4.403691 3.240621 2.108647 2.646740 3.972137 6 7 8 9 10 6 C 0.000000 7 C 1.529321 0.000000 8 Si 2.871379 1.970079 0.000000 9 C 3.833228 3.146532 1.889301 0.000000 10 C 4.490346 3.251725 1.880618 2.999906 0.000000 11 C 3.261540 3.142942 1.887871 3.122258 3.016554 12 Si 2.966181 1.940368 3.239516 4.732295 3.560927 13 C 4.513884 3.111950 3.761096 4.924654 3.254854 14 C 3.674906 3.182578 4.931613 6.188924 5.417949 15 C 3.690674 3.124392 3.801609 5.632124 3.880710 16 C 4.290300 5.816172 6.771272 7.248144 8.538747 17 H 2.150091 2.817348 4.519512 5.807509 5.678559 18 H 3.387709 4.707581 6.155707 7.148552 7.634357 19 H 3.394691 4.683188 5.094587 5.077366 6.967021 20 H 2.155876 2.767174 2.827614 2.720950 4.698379 21 H 2.106923 1.094890 2.488062 3.024681 3.677970 22 H 4.744112 4.089485 2.471169 1.088687 3.150748 23 H 3.675899 3.390778 2.559026 1.085832 3.999110 24 H 4.305445 3.378531 2.485605 1.088828 3.174344 25 H 5.237769 4.145554 2.429752 3.136279 1.089541 26 H 4.949791 3.537516 2.514024 3.195832 1.084307 27 H 4.718207 3.527463 2.527397 3.987489 1.084632 28 H 4.330997 4.076649 2.462876 3.376272 3.064225 29 H 3.329257 3.289608 2.500212 4.065429 3.324629 30 H 3.136013 3.471109 2.538921 3.330048 3.988856 31 H 5.250711 3.962042 4.826677 5.950485 4.302952 32 H 5.086536 3.665640 3.801302 5.052828 2.784091 33 H 4.582090 3.104778 3.635925 4.394562 3.228808 34 H 4.717683 4.066034 5.649870 6.939773 5.821185 35 H 3.726338 3.272393 5.127920 6.087776 5.767082 36 H 3.726048 3.655284 5.449952 6.783616 6.107287 37 H 3.443833 3.355479 4.174714 5.984092 4.620957 38 H 4.017643 3.352599 3.417409 5.296205 3.231220 39 H 4.684198 4.070202 4.777762 6.587874 4.570794 40 H 4.735525 6.250531 6.972210 7.518203 8.704293 41 H 4.758428 6.258165 7.427339 8.027821 9.129424 42 H 4.759623 6.241496 7.138733 7.342384 8.972240 11 12 13 14 15 11 C 0.000000 12 Si 4.263068 0.000000 13 C 5.200426 1.887844 0.000000 14 C 5.898962 1.898362 2.988983 0.000000 15 C 4.037119 1.882635 3.142503 3.082838 0.000000 16 C 6.249500 6.957067 8.692264 6.926645 7.153764 17 H 4.791417 2.789878 4.623078 2.514946 3.177146 18 H 5.934739 5.178470 7.010993 4.760256 5.296347 19 H 4.709629 6.356782 7.791816 6.875284 6.825557 20 H 3.066649 4.672713 5.769741 5.639781 5.411898 21 H 3.964499 2.489246 3.202634 3.354404 4.038082 22 H 3.287452 5.557986 5.626253 7.136462 6.247550 23 H 3.447925 5.204447 5.644067 6.460509 6.149034 24 H 4.055567 4.772699 4.622164 6.112733 5.940678 25 H 3.126229 4.620369 4.305051 6.490485 4.752806 26 H 3.991809 3.692200 2.860852 5.405903 4.381540 27 H 3.263571 3.313098 3.060227 5.180870 3.201330 28 H 1.088211 5.087825 5.769229 6.825532 4.749225 29 H 1.088229 3.978843 5.099695 5.562610 3.315954 30 H 1.084885 4.860258 5.980253 6.299434 4.727242 31 H 6.221261 2.465459 1.086998 2.886910 3.627558 32 H 5.097808 2.520513 1.083237 3.882150 3.188598 33 H 5.330463 2.515048 1.088096 3.513124 4.023717 34 H 6.670981 2.458609 2.973802 1.088289 3.417265 35 H 6.281126 2.511592 3.327963 1.088814 4.019876 36 H 6.124325 2.570465 3.966991 1.085337 3.229479 37 H 4.044190 2.506093 4.088643 3.324890 1.088360 38 H 3.445382 2.509769 3.400483 4.046094 1.086586 39 H 5.059366 2.475160 3.336845 3.250415 1.088128 40 H 6.159580 7.383043 9.146783 7.529719 7.338025 41 H 6.985276 7.163396 8.943715 6.865301 7.336255 42 H 6.733810 7.553667 9.193200 7.519742 7.937392 16 17 18 19 20 16 C 0.000000 17 H 4.552464 0.000000 18 H 2.612403 2.419733 0.000000 19 H 2.595290 4.842051 4.115042 0.000000 20 H 4.545094 4.269648 4.840614 2.425361 0.000000 21 H 6.143491 3.386941 5.164772 4.868447 2.887164 22 H 7.960647 6.722510 8.009781 5.682825 3.475998 23 H 6.572837 5.777662 6.790870 4.252537 2.062740 24 H 7.900769 6.131211 7.641040 5.797359 3.438283 25 H 9.069505 6.581932 8.390900 7.328582 5.092649 26 H 9.136873 6.071882 8.150092 7.533045 5.172306 27 H 8.730896 5.536754 7.583206 7.426210 5.305784 28 H 7.166267 5.854137 6.985224 5.500194 3.874098 29 H 6.215498 4.392167 5.585510 5.107238 3.737131 30 H 5.448850 4.822927 5.535547 3.790405 2.522247 31 H 9.272210 4.986856 7.388930 8.578970 6.671018 32 H 9.298650 5.304504 7.677165 8.300429 6.196145 33 H 8.798661 5.046207 7.337093 7.662047 5.517246 34 H 7.965945 3.505102 5.702540 7.958398 6.648256 35 H 6.861050 2.867986 4.876830 6.715707 5.503411 36 H 6.373820 1.992636 4.002653 6.708058 5.830630 37 H 6.358930 2.646293 4.463522 6.321049 5.269022 38 H 7.545888 3.987248 5.965049 6.952245 5.393511 39 H 8.004066 3.836424 5.948279 7.851773 6.475269 40 H 1.079497 5.060861 3.173095 2.854418 4.863575 41 H 1.077885 4.538458 2.258796 3.604043 5.367379 42 H 1.078706 5.281359 3.485886 2.430086 4.630075 21 22 23 24 25 21 H 0.000000 22 H 4.077479 0.000000 23 H 3.175933 1.747938 0.000000 24 H 2.952395 1.748816 1.749473 0.000000 25 H 4.558909 2.899403 4.155574 3.426999 0.000000 26 H 3.677052 3.419044 4.233963 2.988902 1.747761 27 H 4.140867 4.169011 4.923140 4.200508 1.746662 28 H 4.821287 3.182019 3.822362 4.320389 2.790500 29 H 4.284810 4.306263 4.417159 4.905883 3.573417 30 H 4.206961 3.529396 3.307154 4.354180 4.077964 31 H 3.968220 6.678612 6.627354 5.575934 5.330158 32 H 3.919700 5.572544 5.908750 4.816773 3.734874 33 H 2.856639 5.123067 5.106433 3.892346 4.222612 34 H 4.204131 7.843950 7.315265 6.774974 6.902609 35 H 3.095573 7.104002 6.254967 5.892943 6.834866 36 H 3.975281 7.730288 6.951498 6.837550 7.144604 37 H 4.341525 6.621716 6.342340 6.420179 5.422331 38 H 4.319285 5.745497 5.916661 5.691780 3.955958 39 H 4.880052 7.185712 7.157806 6.807874 5.436867 40 H 6.710014 8.119751 6.873291 8.280526 9.143740 41 H 6.577361 8.802014 7.403640 8.614674 9.741478 42 H 6.411995 8.044524 6.545070 7.953300 9.468082 26 27 28 29 30 26 H 0.000000 27 H 1.757888 0.000000 28 H 4.081577 3.341906 0.000000 29 H 4.338540 3.212007 1.749153 0.000000 30 H 4.891176 4.318354 1.747651 1.754760 0.000000 31 H 3.845369 4.015164 6.815969 6.039258 6.979448 32 H 2.410136 2.382890 5.489782 4.960498 6.008949 33 H 2.583242 3.384328 5.867137 5.447423 6.045248 34 H 5.699908 5.467248 7.525986 6.279482 7.177107 35 H 5.633678 5.717821 7.229565 6.109805 6.586601 36 H 6.239382 5.809221 7.105639 5.670841 6.411519 37 H 5.233290 4.028426 4.852831 3.201584 4.532162 38 H 3.901463 2.431688 3.971973 2.696751 4.287020 39 H 4.948237 3.751246 5.690589 4.295251 5.786952 40 H 9.404083 8.853563 6.989403 6.073016 5.299352 41 H 9.692367 9.240349 7.947964 6.835733 6.274076 42 H 9.512732 9.277938 7.613594 6.853530 5.868723 31 32 33 34 35 31 H 0.000000 32 H 1.746673 0.000000 33 H 1.747113 1.752706 0.000000 34 H 2.495477 3.796736 3.624993 0.000000 35 H 3.218593 4.354756 3.529466 1.748109 0.000000 36 H 3.888339 4.767904 4.547178 1.736284 1.757794 37 H 4.546858 4.242590 4.895799 3.824271 4.244405 38 H 4.066122 3.136473 4.203254 4.372616 4.904219 39 H 3.530723 3.296885 4.362265 3.243154 4.292547 40 H 9.781760 9.653165 9.310365 8.554381 7.584536 41 H 9.414764 9.604842 9.116098 7.852943 6.803659 42 H 9.792703 9.837135 9.180796 8.579456 7.318086 36 37 38 39 40 36 H 0.000000 37 H 3.124588 0.000000 38 H 4.279231 1.753029 0.000000 39 H 3.371142 1.750718 1.750585 0.000000 40 H 6.957790 6.482471 7.620645 8.197985 0.000000 41 H 6.186206 6.489354 7.852911 8.084620 1.767856 42 H 7.052401 7.218784 8.306771 8.824860 1.773284 41 42 41 H 0.000000 42 H 1.760531 0.000000 Interatomic angles: C1-C2-N3=121.5482 C2-N3-C4=119.2803 N3-C4-C5=121.3497 C2-C1-C6=121.2657 C1-C6-C7=123.4904 C6-C7-Si8=109.6346 C7-Si8-C9=109.2152 C7-Si8-C10=115.2067 C9-Si8-C10=105.4517 C7-Si8-C11=109.0902 C9-Si8-C11=111.5047 C10-Si8-C11=106.3494 C6-C7-Si12=117. Si8-C7-Si12=111.8725 C7-Si12-C13=108.7526 C7-Si12-C14=112.0021 C13-Si12-C14=104.2661 C7-Si12-C15=109.6139 C13-Si12-C15=112.9093 C14-Si12-C15=109.2434 C2-N3-C16=120.8475 C4-N3-C16=119.8678 C2-C1-H17=117.6931 C6-C1-H17=121.0396 C1-C2-H18=121.5028 N3-C2-H18=116.9453 N3-C4-H19=116.7509 C5-C4-H19=121.8969 C4-C5-H20=117.926 C6-C7-H21=105.6166 Si8-C7-H21=104.9162 Si12-C7-H21=106.8626 Si8-C9-H22=109.1869 Si8-C9-H23=116.0236 H22-C9-H23=106.9942 Si8-C9-H24=110.2384 H22-C9-H24=106.8591 H23-C9-H24=107.1202 Si8-C10-H25=106.733 Si8-C10-H26=113.219 H25-C10-H26=107.0262 Si8-C10-H27=114.2352 H25-C10-H27=106.9057 H26-C10-H27=108.2863 Si8-C11-H28=108.7023 Si8-C11-H29=111.4529 H28-C11-H29=106.9652 Si8-C11-H30=114.5984 H28-C11-H30=107.0702 H29-C11-H30=107.7021 Si12-C13-H31=108.9525 Si12-C13-H32=113.2674 H31-C13-H32=107.1878 Si12-C13-H33=112.5812 H31-C13-H33=106.8804 H32-C13-H33=107.6469 Si12-C14-H34=107.7053 Si12-C14-H35=111.5553 H34-C14-H35=106.8259 Si12-C14-H36=116.2966 H34-C14-H36=106.0305 H35-C14-H36=107.8986 Si12-C15-H37=112.2495 Si12-C15-H38=112.6257 H37-C15-H38=107.4159 Si12-C15-H39=109.9522 H37-C15-H39=107.1003 H38-C15-H39=107.2152 N3-C16-H40=109.0472 N3-C16-H41=108.8355 H40-C16-H41=110.0585 N3-C16-H42=108.9247 H40-C16-H42=110.5003 H41-C16-H42=109.442 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.607900 1.221976 0.047041 2 6 0 2.965809 1.216570 0.205050 3 7 0 3.691192 0.109065 -0.001249 4 6 0 3.070467 -1.023031 -0.382847 5 6 0 1.719979 -1.069075 -0.548299 6 6 0 0.913656 0.060732 -0.311857 7 6 0 -0.585405 0.032914 -0.613297 8 14 0 -1.362827 -1.651484 0.049752 9 6 0 -1.212151 -2.975496 -1.289556 10 6 0 -3.192971 -1.575824 0.475865 11 6 0 -0.469445 -2.163051 1.632227 12 14 0 -1.624020 1.575626 -0.059814 13 6 0 -3.364397 1.424015 -0.775396 14 6 0 -0.952079 3.188682 -0.801653 15 6 0 -1.612524 1.704384 1.818377 16 6 0 5.172568 0.113485 0.203476 17 1 0 1.094943 2.137788 0.213373 18 1 0 3.498751 2.098971 0.487795 19 1 0 3.690464 -1.876550 -0.557219 20 1 0 1.288440 -1.986443 -0.874362 21 1 0 -0.665725 -0.029515 -1.703451 22 1 0 -1.601720 -3.917368 -0.906997 23 1 0 -0.208515 -3.171983 -1.654436 24 1 0 -1.820532 -2.709339 -2.152446 25 1 0 -3.469384 -2.561760 0.848193 26 1 0 -3.823646 -1.372247 -0.382346 27 1 0 -3.439415 -0.863610 1.255893 28 1 0 -1.003951 -2.998405 2.080213 29 1 0 -0.465932 -1.358616 2.365108 30 1 0 0.557284 -2.482459 1.488075 31 1 0 -3.722387 2.414088 -1.045882 32 1 0 -4.078994 1.004857 -0.077499 33 1 0 -3.393127 0.819667 -1.679769 34 1 0 -1.753956 3.924011 -0.776031 35 1 0 -0.673213 3.062739 -1.846587 36 1 0 -0.112580 3.642567 -0.284751 37 1 0 -0.608131 1.836343 2.216256 38 1 0 -2.040777 0.829554 2.299979 39 1 0 -2.197815 2.565270 2.135130 40 1 0 5.398866 -0.354648 1.149497 41 1 0 5.520887 1.133540 0.203069 42 1 0 5.639223 -0.425592 -0.605989 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5684162 0.3055889 0.2301278 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1424.2079629745 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65804242 A.U. after 10 cycles Convg = 0.5828D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000585890 -0.008522800 -0.000762820 2 6 0.000027342 0.000003141 0.000065397 3 7 -0.000186502 -0.000116804 -0.000037505 4 6 0.000029715 0.000020937 0.000050212 5 6 -0.000006307 0.000022521 0.000025241 6 6 0.000101004 0.017172724 0.001479446 7 6 0.001721719 -0.014461345 -0.001018187 8 14 -0.000165199 -0.000204390 0.000048756 9 6 0.000054812 0.000055108 -0.000011610 10 6 -0.000209380 0.000096126 0.000001641 11 6 -0.000026315 0.000017866 0.000026265 12 14 -0.000820385 0.006263280 0.000621970 13 6 0.000041924 -0.000299442 -0.000000527 14 6 -0.000060229 0.000321549 -0.000277191 15 6 0.000154089 -0.000203924 -0.000424595 16 6 0.000139674 0.000054288 0.000007791 17 1 0.000063179 -0.000068098 0.000091095 18 1 0.000020871 0.000003885 -0.000010970 19 1 0.000008845 -0.000016226 0.000031802 20 1 0.000078086 -0.000060719 0.000007628 21 1 -0.000193842 0.000074930 -0.000105633 22 1 0.000002319 0.000051938 -0.000037327 23 1 0.000082283 -0.000079526 0.000017822 24 1 -0.000055480 0.000079322 0.000090319 25 1 0.000009302 0.000026790 0.000001311 26 1 -0.000047753 0.000086581 -0.000078007 27 1 0.000079246 0.000026873 -0.000031040 28 1 0.000002954 -0.000014003 -0.000028422 29 1 -0.000006840 0.000009782 0.000013578 30 1 -0.000038117 -0.000004967 0.000021000 31 1 -0.000084674 -0.000026749 -0.000024415 32 1 0.000082823 -0.000107999 -0.000125572 33 1 -0.000067609 -0.000023976 0.000120234 34 1 -0.000028725 0.000261387 -0.000028569 35 1 -0.000112145 -0.000070799 0.000102923 36 1 0.000126611 -0.000345498 0.000183892 37 1 -0.000006519 0.000014015 -0.000050307 38 1 -0.000115971 -0.000039694 0.000061032 39 1 -0.000012309 0.000002924 -0.000014216 40 1 0.000012573 -0.000018931 -0.000004778 41 1 0.000022678 -0.000011236 -0.000012223 42 1 -0.000031859 0.000031162 0.000014558 ------------------------------------------------------------------- Cartesian Forces: Max 0.017172724 RMS 0.002227750 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000137( 1) 3 N 2 0.000100( 2) 1 0.000431( 42) 4 C 3 0.000040( 3) 2 0.000706( 43) 1 -0.000262( 82) 0 5 C 4 -0.000030( 4) 3 0.000268( 44) 2 -0.000077( 83) 0 6 C 1 -0.000097( 5) 2 0.000028( 45) 3 -0.000193( 84) 0 7 C 6 0.000324( 6) 1 0.000534( 46) 2 -0.000086( 85) 0 8 Si 7 -0.000331( 7) 6 0.001554( 47) 1 0.000534( 86) 0 9 C 8 0.000127( 8) 7 -0.000290( 48) 6 0.000300( 87) 0 10 C 8 0.000045( 9) 7 -0.000912( 49) 6 0.000454( 88) 0 11 C 8 0.000007( 10) 7 -0.000273( 50) 6 0.000119( 89) 0 12 Si 7 -0.000067( 11) 6 0.001720( 51) 1 0.018882( 90) 0 13 C 12 -0.000085( 12) 7 0.000297( 52) 6 0.001188( 91) 0 14 C 12 0.000153( 13) 7 -0.000392( 53) 6 -0.000744( 92) 0 15 C 12 0.000155( 14) 7 0.000809( 54) 6 -0.001189( 93) 0 16 C 3 0.000003( 15) 2 0.000367( 55) 1 -0.000057( 94) 0 17 H 1 -0.000099( 16) 2 -0.000102( 56) 3 -0.000119( 95) 0 18 H 2 -0.000023( 17) 1 0.000003( 57) 6 -0.000007( 96) 0 19 H 4 0.000025( 18) 3 -0.000043( 58) 2 0.000030( 97) 0 20 H 5 0.000065( 19) 4 -0.000080( 59) 3 0.000113( 98) 0 21 H 7 0.000031( 20) 6 0.000203( 60) 1 -0.000417( 99) 0 22 H 9 -0.000018( 21) 8 0.000075( 61) 7 0.000096( 100) 0 23 H 9 0.000009( 22) 8 0.000059( 62) 7 0.000206( 101) 0 24 H 9 0.000005( 23) 8 -0.000019( 63) 7 0.000255( 102) 0 25 H 10 -0.000009( 24) 8 -0.000018( 64) 7 -0.000050( 103) 0 26 H 10 0.000116( 25) 8 0.000013( 65) 7 -0.000090( 104) 0 27 H 10 -0.000075( 26) 8 0.000095( 66) 7 -0.000023( 105) 0 28 H 11 0.000023( 27) 8 -0.000026( 67) 7 -0.000034( 106) 0 29 H 11 0.000003( 28) 8 -0.000004( 68) 7 -0.000034( 107) 0 30 H 11 0.000006( 29) 8 0.000025( 69) 7 0.000078( 108) 0 31 H 13 0.000067( 30) 12 -0.000038( 70) 7 -0.000117( 109) 0 32 H 13 0.000174( 31) 12 0.000085( 71) 7 -0.000087( 110) 0 33 H 13 -0.000081( 32) 12 -0.000223( 72) 7 -0.000069( 111) 0 34 H 14 0.000057( 33) 12 0.000344( 73) 7 -0.000386( 112) 0 35 H 14 -0.000091( 34) 12 0.000221( 74) 7 -0.000175( 113) 0 36 H 14 0.000179( 35) 12 -0.000759( 75) 7 0.000039( 114) 0 37 H 15 -0.000050( 36) 12 0.000004( 76) 7 0.000031( 115) 0 38 H 15 -0.000070( 37) 12 0.000241( 77) 7 0.000012( 116) 0 39 H 15 0.000017( 38) 12 -0.000014( 78) 7 0.000008( 117) 0 40 H 16 0.000019( 39) 3 -0.000023( 79) 2 0.000015( 118) 0 41 H 16 -0.000028( 40) 3 -0.000007( 80) 2 0.000008( 119) 0 42 H 16 0.000003( 41) 3 0.000029( 81) 2 0.000086( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.018882249 RMS 0.001758388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 59 out of a maximum of 130 on scan point 19 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 55 56 57 58 59 Trust test= 6.77D-01 RLast= 1.29D-01 DXMaxT set to 1.41D-01 Eigenvalues --- 0.00075 0.00157 0.00379 0.00541 0.00676 Eigenvalues --- 0.01155 0.01677 0.02909 0.03654 0.04196 Eigenvalues --- 0.05651 0.07287 0.07775 0.07863 0.07937 Eigenvalues --- 0.08198 0.08278 0.08315 0.08454 0.08565 Eigenvalues --- 0.09052 0.09254 0.09433 0.09736 0.10068 Eigenvalues --- 0.10582 0.11758 0.13180 0.13968 0.15893 Eigenvalues --- 0.17166 0.17801 0.18317 0.18500 0.18755 Eigenvalues --- 0.18937 0.19593 0.19837 0.20032 0.20178 Eigenvalues --- 0.20676 0.21776 0.22037 0.22673 0.23272 Eigenvalues --- 0.23486 0.24507 0.26844 0.28436 0.29505 Eigenvalues --- 0.30033 0.30204 0.30379 0.30728 0.31225 Eigenvalues --- 0.31714 0.31758 0.31985 0.32404 0.32612 Eigenvalues --- 0.33139 0.33328 0.33395 0.33725 0.33929 Eigenvalues --- 0.34149 0.34266 0.34755 0.35118 0.35168 Eigenvalues --- 0.35598 0.36405 0.36618 0.37416 0.37622 Eigenvalues --- 0.38123 0.38379 0.38413 0.38427 0.38462 Eigenvalues --- 0.38492 0.38517 0.38543 0.38608 0.38641 Eigenvalues --- 0.38705 0.38852 0.39137 0.39289 0.39301 Eigenvalues --- 0.39523 0.40018 0.40204 0.40625 0.40822 Eigenvalues --- 0.41170 0.41247 0.41298 0.41325 0.41612 Eigenvalues --- 0.43188 0.44078 0.46173 0.47276 0.49127 Eigenvalues --- 0.51356 0.51788 0.53965 0.56291 0.58097 Eigenvalues --- 0.61625 0.68823 0.74147 0.78991 0.83870 Eigenvalues --- 1.15674 2.15393 3.50380 24.157651000.00000 RFO step: Lambda=-1.73838267D-04. Quartic linear search produced a step of 0.06182. Maximum step size ( 0.141) exceeded in Quadratic search. -- Step size scaled by 0.440 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.58341 0.00014 -0.00002 0.00021 0.00019 2.58360 r2 2.53203 0.00010 0.00002 -0.00013 -0.00011 2.53192 r3 2.54416 0.00004 0.00000 0.00005 0.00005 2.54421 r4 2.57260 -0.00003 0.00001 -0.00004 -0.00003 2.57257 r5 2.64512 -0.00010 0.00006 -0.00015 -0.00009 2.64503 r6 2.89000 0.00032 -0.00003 0.00028 0.00025 2.89025 r7 3.72291 -0.00033 0.00000 -0.00234 -0.00234 3.72057 r8 3.57026 0.00013 0.00000 0.00066 0.00067 3.57093 r9 3.55385 0.00005 -0.00003 0.00018 0.00014 3.55400 r10 3.56756 0.00001 -0.00001 -0.00044 -0.00046 3.56710 r11 3.66676 -0.00007 0.00003 -0.00014 -0.00011 3.66665 r12 3.56751 -0.00008 0.00001 0.00025 0.00026 3.56776 r13 3.58738 0.00015 -0.00002 0.00154 0.00152 3.58890 r14 3.55766 0.00016 -0.00004 0.00004 0.00001 3.55767 r15 2.82601 0.00000 0.00000 0.00001 0.00000 2.82602 r16 2.00836 -0.00010 0.00007 -0.00012 -0.00005 2.00832 r17 2.01998 -0.00002 0.00000 -0.00003 -0.00002 2.01995 r18 2.02059 0.00002 0.00000 0.00004 0.00004 2.02063 r19 2.01245 0.00007 -0.00001 0.00008 0.00007 2.01253 r20 2.06904 0.00003 -0.00002 0.00028 0.00025 2.06929 r21 2.05732 -0.00002 0.00000 -0.00001 -0.00001 2.05731 r22 2.05193 0.00001 -0.00001 0.00002 0.00000 2.05193 r23 2.05759 0.00000 0.00000 -0.00002 -0.00002 2.05757 r24 2.05893 -0.00001 0.00000 0.00001 0.00001 2.05895 r25 2.04904 0.00012 -0.00002 0.00035 0.00033 2.04937 r26 2.04966 -0.00008 0.00003 -0.00035 -0.00032 2.04934 r27 2.05642 0.00002 0.00001 0.00003 0.00004 2.05646 r28 2.05645 0.00000 0.00000 -0.00021 -0.00020 2.05625 r29 2.05013 0.00001 -0.00001 0.00015 0.00014 2.05027 r30 2.05413 0.00007 -0.00002 -0.00011 -0.00014 2.05399 r31 2.04702 0.00017 0.00001 0.00045 0.00046 2.04748 r32 2.05620 -0.00008 -0.00001 -0.00025 -0.00026 2.05595 r33 2.05657 0.00006 -0.00002 -0.00057 -0.00059 2.05598 r34 2.05756 -0.00009 0.00001 -0.00028 -0.00027 2.05729 r35 2.05099 0.00018 0.00004 0.00117 0.00122 2.05221 r36 2.05670 -0.00005 0.00000 0.00008 0.00008 2.05678 r37 2.05335 -0.00007 0.00002 -0.00006 -0.00004 2.05331 r38 2.05626 0.00002 0.00000 0.00008 0.00007 2.05634 r39 2.03995 0.00002 -0.00001 -0.00003 -0.00004 2.03992 r40 2.03691 -0.00003 0.00000 -0.00003 -0.00003 2.03688 r41 2.03846 0.00000 0.00001 0.00006 0.00007 2.03853 a1 2.12142 0.00043 -0.00002 0.00014 0.00012 2.12154 a2 2.08183 0.00071 0.00000 0.00008 0.00008 2.08192 a3 2.11795 0.00027 0.00002 -0.00010 -0.00008 2.11787 a4 2.11649 0.00003 0.00001 -0.00025 -0.00025 2.11624 a5 2.15531 0.00053 -0.00025 0.00071 0.00046 2.15578 a6 1.91348 0.00155 -0.00023 0.00333 0.00310 1.91659 a7 1.90616 -0.00029 0.00010 -0.00011 -0.00001 1.90615 a8 2.01074 -0.00091 0.00005 -0.00231 -0.00226 2.00848 a9 1.90398 -0.00027 0.00009 -0.00062 -0.00054 1.90345 a10 2.04203 0.00172 -0.00050 0.00172 0.00121 2.04325 a11 1.89809 0.00030 -0.00007 -0.00174 -0.00181 1.89628 a12 1.95481 -0.00039 -0.00043 -0.00035 -0.00078 1.95402 a13 1.91312 0.00081 0.00007 0.00062 0.00069 1.91382 a14 2.10919 0.00037 -0.00003 0.00050 0.00047 2.10966 a15 2.05413 -0.00010 0.00002 -0.00018 -0.00016 2.05397 a16 2.12062 0.00000 0.00001 -0.00006 -0.00005 2.12057 a17 2.03769 -0.00004 0.00000 -0.00007 -0.00007 2.03762 a18 2.05820 -0.00008 0.00002 0.00002 0.00003 2.05823 a19 1.84336 0.00020 0.00006 -0.00041 -0.00035 1.84301 a20 1.90567 0.00008 -0.00008 0.00116 0.00108 1.90676 a21 2.02499 0.00006 0.00003 -0.00024 -0.00021 2.02478 a22 1.92402 -0.00002 0.00007 -0.00088 -0.00081 1.92322 a23 1.86284 -0.00002 0.00001 0.00050 0.00052 1.86336 a24 1.97604 0.00001 0.00015 -0.00081 -0.00066 1.97538 a25 1.99378 0.00009 -0.00017 0.00090 0.00072 1.99450 a26 1.89721 -0.00003 -0.00004 0.00087 0.00083 1.89804 a27 1.94522 0.00000 -0.00005 0.00011 0.00006 1.94528 a28 2.00012 0.00003 0.00008 -0.00111 -0.00102 1.99910 a29 1.90158 -0.00004 0.00019 0.00089 0.00108 1.90266 a30 1.97689 0.00008 -0.00027 -0.00165 -0.00191 1.97498 a31 1.96491 -0.00022 0.00010 0.00096 0.00106 1.96597 a32 1.87981 0.00034 0.00013 0.00284 0.00296 1.88278 a33 1.94701 0.00022 -0.00002 0.00772 0.00770 1.95470 a34 2.02976 -0.00076 -0.00022 -0.01151 -0.01173 2.01803 a35 1.95912 0.00000 0.00026 -0.00210 -0.00184 1.95729 a36 1.96569 0.00024 -0.00013 0.00144 0.00131 1.96700 a37 1.91903 -0.00001 -0.00017 0.00029 0.00012 1.91915 a38 1.90323 -0.00002 -0.00001 -0.00011 -0.00012 1.90311 a39 1.89954 -0.00001 0.00000 -0.00005 -0.00005 1.89949 a40 1.90110 0.00003 0.00001 0.00014 0.00015 1.90124 d1 0.00882 -0.00026 0.00009 0.00040 0.00049 0.00931 d2 -0.01332 -0.00008 -0.00008 -0.00016 -0.00024 -0.01356 d3 0.02267 -0.00019 -0.00001 -0.00013 -0.00014 0.02253 d4 3.23183 -0.00009 -0.00014 -0.00134 -0.00148 3.23035 d6 4.75320 0.00030 0.00022 0.00788 0.00810 4.76130 d7 2.68642 0.00045 0.00002 0.00975 0.00977 2.69619 d8 0.60109 0.00012 0.00019 0.00705 0.00725 0.60834 d10 2.98872 0.00119 -0.00011 -0.00747 -0.00757 2.98115 d11 0.98683 -0.00074 -0.00031 -0.01583 -0.01614 0.97069 d12 5.15077 -0.00119 -0.00004 -0.01115 -0.01120 5.13958 d13 3.16377 -0.00006 -0.00024 -0.00092 -0.00116 3.16261 d14 3.15636 -0.00012 0.00018 0.00017 0.00035 3.15671 d15 3.15155 -0.00001 0.00001 0.00000 0.00001 3.15156 d16 3.11847 0.00003 -0.00008 -0.00016 -0.00024 3.11823 d17 3.11620 0.00011 -0.00002 -0.00006 -0.00008 3.11611 d18 8.09336 -0.00042 0.00019 -0.00512 -0.00493 8.08844 d19 3.09824 0.00010 0.00034 -0.01778 -0.01745 3.08080 d20 0.98728 0.00021 0.00047 -0.01939 -0.01891 0.96836 d21 5.14206 0.00025 0.00035 -0.01782 -0.01747 5.12459 d22 3.16664 -0.00005 -0.00056 -0.00425 -0.00481 3.16183 d23 1.11596 -0.00009 -0.00067 -0.00405 -0.00472 1.11124 d24 5.22485 -0.00002 -0.00064 -0.00356 -0.00420 5.22065 d25 2.98270 -0.00003 0.00073 0.01177 0.01250 2.99520 d26 0.92938 -0.00003 0.00081 0.01084 0.01165 0.94103 d27 5.07227 0.00008 0.00076 0.01205 0.01281 5.08508 d28 3.76892 -0.00012 0.00072 0.01123 0.01194 3.78087 d29 1.68860 -0.00009 0.00074 0.01173 0.01247 1.70107 d30 5.83505 -0.00007 0.00092 0.01276 0.01368 5.84873 d31 2.77442 -0.00039 -0.00163 -0.07026 -0.07189 2.70252 d32 0.73370 -0.00017 -0.00175 -0.07710 -0.07885 0.65485 d33 4.84712 0.00004 -0.00162 -0.07726 -0.07888 4.76824 d34 1.06764 0.00003 0.00085 -0.00534 -0.00450 1.06314 d35 -1.05101 0.00001 0.00077 -0.00542 -0.00465 -1.05566 d36 3.14652 0.00001 0.00095 -0.00658 -0.00563 3.14089 d37 -4.50176 0.00002 0.00390 0.01138 0.01528 -4.48648 d38 -0.31429 0.00001 0.00399 0.01175 0.01574 -0.29855 d39 -2.39573 0.00009 0.00391 0.01153 0.01544 -2.38029 d5 10.05774 0.00053 0.00033 -0.00354 -0.00321 10.05452 d9 6.02139 0.01888 0.00000 0.00000 0.00000 6.02139 Item Value Threshold Converged? Maximum Force 0.001720 0.002500 YES RMS Force 0.000349 0.001667 YES Maximum Displacement 0.078879 0.010000 NO RMS Displacement 0.013330 0.006667 NO Predicted change in Energy=-5.961118D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.367183( 1) 3 3 N 2 1.339832( 2) 1 121.555( 42) 4 4 C 3 1.346338( 3) 2 119.285( 43) 1 0.533( 82) 0 5 5 C 4 1.361347( 4) 3 121.345( 44) 2 -0.777( 83) 0 6 6 C 1 1.399691( 5) 2 121.252( 45) 3 1.291( 84) 0 7 7 C 6 1.529453( 6) 1 123.517( 46) 2 185.085( 85) 0 8 8 Si 7 1.968841( 7) 6 109.812( 47) 1 576.082( 86) 0 9 9 C 8 1.889653( 8) 7 109.214( 48) 6 272.802( 87) 0 10 10 C 8 1.880694( 9) 7 115.077( 49) 6 154.481( 88) 0 11 11 C 8 1.887629( 10) 7 109.059( 50) 6 34.855( 89) 0 12 12 Si 7 1.940307( 11) 6 117.070( 51) 1 345.000( 90) 0 13 13 C 12 1.887979( 12) 7 108.649( 52) 6 170.807( 91) 0 14 14 C 12 1.899165( 13) 7 111.957( 53) 6 55.616( 92) 0 15 15 C 12 1.882638( 14) 7 109.654( 54) 6 294.476( 93) 0 16 16 C 3 1.495464( 15) 2 120.874( 55) 1 181.204( 94) 0 17 17 H 1 1.062756( 16) 2 117.684( 56) 3 180.866( 95) 0 18 18 H 2 1.068914( 17) 1 121.500( 57) 6 180.571( 96) 0 19 19 H 4 1.069272( 18) 3 116.747( 58) 2 178.661( 97) 0 20 20 H 5 1.064983( 19) 4 117.928( 59) 3 178.540( 98) 0 21 21 H 7 1.095023( 20) 6 105.596( 60) 1 463.433( 99) 0 22 22 H 9 1.088683( 21) 8 109.249( 61) 7 176.517(100) 0 23 23 H 9 1.085834( 22) 8 116.012( 62) 7 55.483(101) 0 24 24 H 9 1.088817( 23) 8 110.192( 63) 7 293.617(102) 0 25 25 H 10 1.089547( 24) 8 106.762( 64) 7 181.160(103) 0 26 26 H 10 1.084483( 25) 8 113.181( 65) 7 63.669(104) 0 27 27 H 10 1.084464( 26) 8 114.277( 66) 7 299.121(105) 0 28 28 H 11 1.088232( 27) 8 108.750( 67) 7 171.612(106) 0 29 29 H 11 1.088120( 28) 8 111.456( 68) 7 53.917(107) 0 30 30 H 11 1.084958( 29) 8 114.540( 69) 7 291.354(108) 0 31 31 H 13 1.086925( 30) 12 109.014( 70) 7 216.628(109) 0 32 32 H 13 1.083482( 31) 12 113.158( 71) 7 97.464(110) 0 33 33 H 13 1.087961( 32) 12 112.642( 72) 7 335.107(111) 0 34 34 H 14 1.087976( 33) 12 107.875( 73) 7 154.843(112) 0 35 35 H 14 1.088670( 34) 12 111.996( 74) 7 37.520(113) 0 36 36 H 14 1.085981( 35) 12 115.625( 75) 7 273.200(114) 0 37 37 H 15 1.088400( 36) 12 112.144( 76) 7 60.914(115) 0 38 38 H 15 1.086563( 37) 12 112.701( 77) 7 -60.485(116) 0 39 39 H 15 1.088167( 38) 12 109.959( 78) 7 179.960(117) 0 40 40 H 16 1.079478( 39) 3 109.040( 79) 2 -257.056(118) 0 41 41 H 16 1.077870( 40) 3 108.833( 80) 2 -17.106(119) 0 42 42 H 16 1.078743( 41) 3 108.933( 81) 2 -136.381(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.367183 3 7 0 1.141720 0.000000 2.068344 4 6 0 2.317403 0.010933 1.412391 5 6 0 2.369418 0.006209 0.052046 6 6 0 1.196289 -0.026955 -0.726155 7 6 0 1.261877 0.084621 -2.250122 8 14 0 2.707962 -1.058797 -2.941326 9 6 0 4.328594 -0.087095 -2.929611 10 6 0 2.485366 -1.640021 -4.716048 11 6 0 2.826455 -2.613493 -1.877360 12 14 0 -0.394286 -0.176621 -3.226682 13 6 0 -0.109096 0.288161 -5.034197 14 6 0 -1.761182 1.001473 -2.634636 15 6 0 -0.980907 -1.952930 -3.014716 16 6 0 1.124100 -0.026979 3.563461 17 1 0 -0.940989 0.014225 -0.493750 18 1 0 -0.911328 0.011447 1.925687 19 1 0 3.202659 0.032798 2.011711 20 1 0 3.328100 0.039380 -0.410573 21 1 0 1.588904 1.109089 -2.456511 22 1 0 5.139436 -0.737570 -3.253104 23 1 0 4.622829 0.336703 -1.974175 24 1 0 4.279417 0.734383 -3.642548 25 1 0 3.341522 -2.272211 -4.949383 26 1 0 2.485364 -0.827648 -5.434486 27 1 0 1.596725 -2.239386 -4.880790 28 1 0 3.520467 -3.307247 -2.347789 29 1 0 1.867063 -3.122122 -1.807579 30 1 0 3.182819 -2.442024 -0.867044 31 1 0 -1.004157 0.767595 -5.422032 32 1 0 0.095633 -0.567228 -5.666911 33 1 0 0.708360 0.994807 -5.160992 34 1 0 -2.463881 1.136376 -3.454213 35 1 0 -1.371026 1.987360 -2.387641 36 1 0 -2.349625 0.652088 -1.791416 37 1 0 -1.177513 -2.198485 -1.972765 38 1 0 -0.265031 -2.678654 -3.390835 39 1 0 -1.910232 -2.104776 -3.560063 40 1 0 1.359427 -1.025138 3.900467 41 1 0 0.141788 0.256228 3.905018 42 1 0 1.850830 0.678441 3.934850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367183 0.000000 3 N 2.362535 1.339832 0.000000 4 C 2.713913 2.317870 1.346338 0.000000 5 C 2.369998 2.709938 2.360665 1.361347 0.000000 6 C 1.399691 2.411203 2.795162 2.414894 1.408165 7 C 2.581190 3.832021 4.320966 3.812292 2.555929 8 Si 4.135881 5.197822 5.354527 4.500190 3.195173 9 C 5.227517 6.099734 5.928179 4.786176 3.568943 10 C 5.577438 6.772917 7.107955 6.349144 5.045616 11 C 4.282952 5.034506 5.023670 4.239010 3.285473 12 Si 3.255478 4.614136 5.516141 5.376750 4.292033 13 C 5.043618 6.408791 7.217594 6.893711 5.665016 14 C 3.323555 4.485450 5.616744 5.830476 5.026994 15 C 3.723523 4.896647 5.844397 5.859597 4.946507 16 C 3.736654 2.467380 1.495464 2.460185 3.725849 17 H 1.062756 2.085361 3.301848 3.774983 3.355108 18 H 2.130474 1.068914 2.058030 3.269277 3.778075 19 H 3.782206 3.267035 2.061979 1.069272 2.129621 20 H 3.353561 3.773356 3.305577 2.084590 1.064983 21 H 3.128760 4.286645 4.680209 4.087182 2.849281 22 H 6.127030 6.950170 6.696533 5.503723 4.376097 23 H 5.037984 5.713895 5.345414 4.109738 3.048387 24 H 5.667529 6.629489 6.557343 5.470401 4.222364 25 H 6.389453 7.498515 7.697439 6.836208 5.581262 26 H 6.032882 7.288671 7.666996 6.900083 5.550747 27 H 5.602365 6.826532 7.315213 6.722160 5.474726 28 H 5.370631 6.093651 6.008206 5.157192 4.250072 29 H 4.062131 4.828321 5.029567 4.515202 3.673830 30 H 4.104337 4.591905 4.329674 3.458579 2.738649 31 H 5.567402 6.905865 7.829413 7.636402 6.475048 32 H 5.696032 7.057576 7.826252 7.442248 6.181052 33 H 5.303513 6.641421 7.310317 6.838596 5.559875 34 H 4.392454 5.532442 6.692559 6.914560 6.077163 35 H 3.395606 4.464081 5.488105 5.652523 4.885484 36 H 3.025744 3.990326 5.245231 5.697070 5.107335 37 H 3.179886 4.168348 5.151964 5.343711 4.641256 38 H 4.329341 5.466641 6.241536 6.080611 5.099240 39 H 4.555559 5.688306 6.739693 6.861080 5.984898 40 H 4.255889 3.052291 2.110682 2.860364 4.110243 41 H 3.915982 2.554675 2.106866 3.317628 4.457604 42 H 4.401011 3.237093 2.108783 2.650671 3.974543 6 7 8 9 10 6 C 0.000000 7 C 1.529453 0.000000 8 Si 2.873471 1.968841 0.000000 9 C 3.830166 3.145783 1.889653 0.000000 10 C 4.492543 3.248401 1.880694 3.000071 0.000000 11 C 3.266940 3.141127 1.887629 3.121914 3.020288 12 Si 2.967316 1.940307 3.237840 4.733061 3.556985 13 C 4.512488 3.109995 3.759019 4.925768 3.248128 14 C 3.666960 3.182350 4.930722 6.193332 5.416912 15 C 3.699604 3.125107 3.796395 5.628444 3.873950 16 C 4.290223 5.816286 6.773885 7.241021 8.544309 17 H 2.150271 2.818229 4.522925 5.806220 5.683681 18 H 3.387594 4.708031 6.158936 7.144257 7.640518 19 H 3.394850 4.683219 5.095967 5.069395 6.969618 20 H 2.156064 2.766815 2.827591 2.713399 4.697627 21 H 2.106862 1.095023 2.487382 3.026645 3.669708 22 H 4.736967 4.088697 2.472338 1.088683 3.162074 23 H 3.664830 3.381670 2.559202 1.085834 3.999256 24 H 4.311688 3.386235 2.485292 1.088817 3.163670 25 H 5.242028 4.143139 2.430240 3.135048 1.089547 26 H 4.946837 3.531194 2.513728 3.196922 1.084483 27 H 4.724001 3.526124 2.527876 3.987802 1.084464 28 H 4.334952 4.076216 2.463326 3.370603 3.075667 29 H 3.346562 3.293220 2.499960 4.065646 3.322366 30 H 3.130289 3.462205 2.538001 3.333568 3.993054 31 H 5.246382 3.957571 4.823841 5.948183 4.297883 32 H 5.090620 3.668717 3.807193 5.063724 2.786727 33 H 4.577100 3.099674 3.625275 4.388127 3.209056 34 H 4.710890 4.054293 5.641791 6.921691 5.813403 35 H 3.661845 3.251384 5.120917 6.089562 5.783695 36 H 3.764224 3.684477 5.461557 6.814725 6.097899 37 H 3.450293 3.352630 4.163403 5.974173 4.610225 38 H 4.033297 3.356839 3.415360 5.294365 3.224846 39 H 4.690293 4.070833 4.775419 6.587219 4.568761 40 H 4.735886 6.250666 6.973507 7.506387 8.711495 41 H 4.758143 6.258577 7.428793 8.022429 9.132956 42 H 4.759304 6.241263 7.143841 7.337996 8.978638 11 12 13 14 15 11 C 0.000000 12 Si 4.258191 0.000000 13 C 5.196411 1.887979 0.000000 14 C 5.889640 1.899165 2.999349 0.000000 15 C 4.028142 1.882638 3.140199 3.079250 0.000000 16 C 6.260239 6.959449 8.691364 6.913680 7.170268 17 H 4.797177 2.793604 4.624148 2.496151 3.197899 18 H 5.943442 5.181661 7.011429 4.743306 5.317067 19 H 4.719032 6.357880 7.789593 6.867794 6.834494 20 H 3.072596 4.672611 5.766638 5.636743 5.414647 21 H 3.965421 2.485811 3.193993 3.356543 4.036270 22 H 3.280494 5.562144 5.636622 7.143200 6.244400 23 H 3.455429 5.196511 5.635353 6.452420 6.142231 24 H 4.054043 4.779788 4.625456 6.129931 5.940271 25 H 3.133544 4.616867 4.297612 6.489426 4.746396 26 H 3.994838 3.686545 2.852452 5.405367 4.374537 27 H 3.266923 3.309863 3.053171 5.179181 3.195070 28 H 1.088232 5.089063 5.772129 6.822255 4.747771 29 H 1.088120 3.975365 5.093751 5.554477 3.306830 30 H 1.084958 4.847229 5.971246 6.278949 4.710448 31 H 6.218524 2.466383 1.086925 2.897820 3.632763 32 H 5.099538 2.519387 1.083482 3.886294 3.180133 33 H 5.318684 2.515875 1.087961 3.532868 4.018616 34 H 6.673504 2.461495 2.959870 1.087976 3.454878 35 H 6.248767 2.518099 3.388805 1.088670 4.008902 36 H 6.120720 2.563220 3.958288 1.085981 3.186843 37 H 4.026549 2.504734 4.086233 3.319409 1.088400 38 H 3.442694 2.510741 3.395136 4.043963 1.086563 39 H 5.052375 2.475281 3.338160 3.244597 1.088167 40 H 6.169143 7.388623 9.149291 7.520168 7.359192 41 H 6.991325 7.164906 8.942792 6.851551 7.350070 42 H 6.750589 7.553756 9.188984 7.503941 7.952315 16 17 18 19 20 16 C 0.000000 17 H 4.552719 0.000000 18 H 2.612804 2.419620 0.000000 19 H 2.594592 4.842262 4.114942 0.000000 20 H 4.544774 4.269973 4.840624 2.425539 0.000000 21 H 6.143838 3.384008 5.163296 4.871100 2.890492 22 H 7.943136 6.719434 7.999540 5.662406 3.458984 23 H 6.560395 5.766430 6.778024 4.242232 2.051725 24 H 7.903307 6.138908 7.646679 5.798472 3.440014 25 H 9.078907 6.589412 8.400501 7.334111 5.093568 26 H 9.135488 6.071203 8.149462 7.529988 5.167363 27 H 8.742053 5.546609 7.595045 7.432928 5.307850 28 H 7.172559 5.862953 6.994078 5.501103 3.871656 29 H 6.243394 4.409985 5.610346 5.130723 3.752512 30 H 5.449784 4.814384 5.530001 3.796363 2.527220 31 H 9.268220 4.985932 7.387107 8.573083 6.664343 32 H 9.303192 5.307944 7.680911 8.305112 6.200477 33 H 8.793916 5.046290 7.335626 7.654715 5.508390 34 H 7.967104 3.513227 5.711323 7.950088 6.634319 35 H 6.760091 2.768577 4.766587 6.640272 5.457583 36 H 6.418925 2.018678 4.036827 6.758339 5.875262 37 H 6.376727 2.671987 4.489163 6.327763 5.267736 38 H 7.571215 4.012682 5.993309 6.968813 5.401876 39 H 8.016795 3.851217 5.964031 7.858470 6.477408 40 H 1.079478 5.067675 3.182859 2.843261 4.857359 41 H 1.077870 4.536532 2.255376 3.606032 5.368792 42 H 1.078743 5.277114 3.480106 2.437777 4.633943 21 22 23 24 25 21 H 0.000000 22 H 4.080563 0.000000 23 H 3.167638 1.748314 0.000000 24 H 2.964110 1.748699 1.749157 0.000000 25 H 4.551843 2.909464 4.159332 3.409849 0.000000 26 H 3.663731 3.436662 4.230629 2.978188 1.747883 27 H 4.133942 4.177992 4.923611 4.192062 1.746454 28 H 4.821491 3.169210 3.825331 4.311285 2.805640 29 H 4.289712 4.299309 4.425547 4.905017 3.573138 30 H 4.204446 3.525166 3.319743 4.358384 4.088950 31 H 3.954098 6.686816 6.613346 5.575286 5.324354 32 H 3.917470 5.594232 5.911759 4.826622 3.735988 33 H 2.846513 5.125973 5.090380 3.889207 4.201396 34 H 4.173873 7.833426 7.283643 6.757894 6.896138 35 H 3.088250 7.110583 6.230724 5.922182 6.849422 36 H 4.020349 7.755883 6.981975 6.883142 7.135365 37 H 4.339023 6.608888 6.330178 6.416228 5.411781 38 H 4.319378 5.744131 5.915275 5.688953 3.949873 39 H 4.877572 7.187579 7.152395 6.810241 5.434995 40 H 6.709601 8.095970 6.856808 8.277640 9.154438 41 H 6.579556 8.786514 7.392639 8.620577 9.748421 42 H 6.411205 8.030361 6.535850 7.957268 9.479352 26 27 28 29 30 26 H 0.000000 27 H 1.757630 0.000000 28 H 4.092377 3.355176 0.000000 29 H 4.336053 3.208883 1.749240 0.000000 30 H 4.894300 4.320522 1.747919 1.754523 0.000000 31 H 3.836888 4.012414 6.821109 6.036395 6.969959 32 H 2.415088 2.380625 5.500342 4.955794 6.007021 33 H 2.560055 3.365666 5.859157 5.434802 6.030981 34 H 5.681012 5.469864 7.535409 6.293114 7.168236 35 H 5.663856 5.734868 7.208408 6.076882 6.532164 36 H 6.232069 5.786063 7.102384 5.659097 6.405929 37 H 5.222966 4.019289 4.841592 3.185881 4.504934 38 H 3.894535 2.424676 3.976565 2.692432 4.279391 39 H 4.946289 3.749825 5.692805 4.286508 5.771071 40 H 9.404683 8.867986 6.994198 6.102198 5.297309 41 H 9.689863 9.248532 7.950560 6.857374 6.269052 42 H 9.510804 9.289445 7.625283 6.886221 5.879599 31 32 33 34 35 31 H 0.000000 32 H 1.746785 0.000000 33 H 1.747135 1.752525 0.000000 34 H 2.477722 3.788063 3.605032 0.000000 35 H 3.290888 4.408018 3.605618 1.748165 0.000000 36 H 3.873628 4.741886 4.563198 1.735651 1.759571 37 H 4.552486 4.234220 4.890647 3.869203 4.210804 38 H 4.068009 3.125495 4.192285 4.403796 4.899113 39 H 3.540962 3.290343 4.362042 3.289803 4.290792 40 H 9.783118 9.661345 9.306670 8.566280 7.488046 41 H 9.411086 9.607395 9.113673 7.856363 6.699476 42 H 9.783156 9.840032 9.172767 8.568821 7.215783 36 37 38 39 40 36 H 0.000000 37 H 3.087475 0.000000 38 H 4.242348 1.753314 0.000000 39 H 3.304766 1.750764 1.750617 0.000000 40 H 6.997691 6.504434 7.650887 8.216800 0.000000 41 H 6.230024 6.504959 7.874548 8.093983 1.767644 42 H 7.101735 7.235156 8.331424 8.835475 1.773370 41 42 41 H 0.000000 42 H 1.760676 0.000000 Interatomic angles: C1-C2-N3=121.5552 C2-N3-C4=119.2851 N3-C4-C5=121.3451 C2-C1-C6=121.2516 C1-C6-C7=123.5169 C6-C7-Si8=109.8124 C7-Si8-C9=109.2145 C7-Si8-C10=115.0772 C9-Si8-C10=105.4429 C7-Si8-C11=109.0595 C9-Si8-C11=111.4812 C10-Si8-C11=106.5459 C6-C7-Si12=117.0695 Si8-C7-Si12=111.8413 C7-Si12-C13=108.6491 C7-Si12-C14=111.9573 C13-Si12-C14=104.7418 C7-Si12-C15=109.6536 C13-Si12-C15=112.7764 C14-Si12-C15=109.0214 C2-N3-C16=120.8745 C4-N3-C16=119.837 C2-C1-H17=117.6839 C6-C1-H17=121.0631 C1-C2-H18=121.4999 N3-C2-H18=116.9412 N3-C4-H19=116.747 C5-C4-H19=121.9054 C4-C5-H20=117.9278 C6-C7-H21=105.5965 Si8-C7-H21=104.9404 Si12-C7-H21=106.6196 Si8-C9-H22=109.249 Si8-C9-H23=116.0116 H22-C9-H23=107.0277 Si8-C9-H24=110.1921 H22-C9-H24=106.8497 H23-C9-H24=107.0928 Si8-C10-H25=106.7625 Si8-C10-H26=113.1811 H25-C10-H26=107.0241 Si8-C10-H27=114.2767 H25-C10-H27=106.8988 H26-C10-H27=108.2625 Si8-C11-H28=108.7499 Si8-C11-H29=111.4564 H28-C11-H29=106.9792 Si8-C11-H30=114.5398 H28-C11-H30=107.0873 H29-C11-H30=107.6835 Si12-C13-H31=109.0145 Si12-C13-H32=113.1577 H31-C13-H32=107.1855 Si12-C13-H33=112.642 H31-C13-H33=106.8971 H32-C13-H33=107.6227 Si12-C14-H34=107.8751 Si12-C14-H35=111.9962 H34-C14-H35=106.8632 Si12-C14-H36=115.6246 H34-C14-H36=105.952 H35-C14-H36=108.0216 Si12-C15-H37=112.1443 Si12-C15-H38=112.7008 H37-C15-H38=107.44 Si12-C15-H39=109.959 H37-C15-H39=107.0989 H38-C15-H39=107.2169 N3-C16-H40=109.0404 N3-C16-H41=108.8326 H40-C16-H41=110.0414 N3-C16-H42=108.9332 H40-C16-H42=110.507 H41-C16-H42=109.4537 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.610771 1.222087 0.043435 2 6 0 2.968774 1.215290 0.201461 3 7 0 3.692606 0.106013 -0.000338 4 6 0 3.070488 -1.026691 -0.377929 5 6 0 1.719991 -1.071482 -0.543507 6 6 0 0.915129 0.060346 -0.310931 7 6 0 -0.584403 0.032163 -0.610653 8 14 0 -1.365699 -1.649511 0.051074 9 6 0 -1.205223 -2.977401 -1.283746 10 6 0 -3.199625 -1.569730 0.460171 11 6 0 -0.481995 -2.156438 1.640174 12 14 0 -1.623689 1.576055 -0.061950 13 6 0 -3.359624 1.424483 -0.788601 14 6 0 -0.935062 3.190153 -0.788111 15 6 0 -1.628255 1.701142 1.816522 16 6 0 5.174207 0.108932 0.202792 17 1 0 1.099381 2.139458 0.205797 18 1 0 3.502969 2.098012 0.480771 19 1 0 3.689488 -1.881628 -0.548997 20 1 0 1.287222 -1.989442 -0.866384 21 1 0 -0.665616 -0.028616 -1.700968 22 1 0 -1.580719 -3.922985 -0.896312 23 1 0 -0.201182 -3.161668 -1.653858 24 1 0 -1.821578 -2.721809 -2.144154 25 1 0 -3.482413 -2.555099 0.829212 26 1 0 -3.821295 -1.364003 -0.404297 27 1 0 -3.452406 -0.857381 1.237811 28 1 0 -1.011141 -2.998906 2.081196 29 1 0 -0.493256 -1.354152 2.375167 30 1 0 0.549488 -2.463941 1.503730 31 1 0 -3.712056 2.412608 -1.072864 32 1 0 -4.079993 1.016484 -0.089645 33 1 0 -3.385987 0.809224 -1.685496 34 1 0 -1.750718 3.908383 -0.838524 35 1 0 -0.568787 3.056377 -1.804550 36 1 0 -0.151158 3.668944 -0.208794 37 1 0 -0.625807 1.825277 2.221864 38 1 0 -2.066819 0.829073 2.293782 39 1 0 -2.209412 2.566147 2.129776 40 1 0 5.401623 -0.369049 1.143584 41 1 0 5.521967 1.129108 0.213203 42 1 0 5.640369 -0.421237 -0.612867 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5690487 0.3054192 0.2300510 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1424.2343575054 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65809980 A.U. after 10 cycles Convg = 0.6481D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000510870 -0.008368000 -0.000770301 2 6 0.000014430 -0.000002527 0.000087973 3 7 -0.000210681 -0.000039226 -0.000025888 4 6 0.000037466 0.000032294 0.000001818 5 6 -0.000037207 -0.000080505 0.000057180 6 6 0.000290727 0.016872397 0.001304465 7 6 0.001402526 -0.013840257 -0.001042197 8 14 -0.000110413 -0.000096729 0.000079886 9 6 0.000017189 0.000041867 -0.000033076 10 6 0.000017443 0.000061819 -0.000000279 11 6 0.000025585 0.000029128 -0.000003339 12 14 -0.000913223 0.005732806 0.000549839 13 6 -0.000038638 -0.000136049 -0.000033370 14 6 -0.000022162 0.000310764 -0.000179093 15 6 0.000159178 -0.000217299 -0.000378982 16 6 0.000128108 0.000016325 0.000012071 17 1 -0.000142005 -0.000011060 -0.000069673 18 1 0.000012540 0.000003652 -0.000023072 19 1 0.000008338 -0.000016693 0.000026036 20 1 -0.000033809 -0.000110678 0.000083763 21 1 -0.000037701 0.000077277 -0.000018953 22 1 -0.000006380 0.000036003 -0.000038366 23 1 0.000176703 -0.000120951 -0.000088817 24 1 -0.000078702 0.000096503 0.000096839 25 1 0.000032127 0.000020304 -0.000002670 26 1 0.000017261 -0.000032851 0.000028131 27 1 0.000026404 -0.000018942 0.000016443 28 1 -0.000002391 -0.000022362 -0.000021959 29 1 -0.000053963 0.000005190 -0.000009165 30 1 -0.000005146 -0.000027619 -0.000010422 31 1 -0.000078959 -0.000040164 -0.000051333 32 1 0.000040959 -0.000012948 -0.000032055 33 1 -0.000086117 0.000035423 0.000092517 34 1 -0.000012298 0.000289141 -0.000039897 35 1 -0.000130812 -0.000082056 0.000059152 36 1 0.000258694 -0.000359211 0.000314049 37 1 -0.000013386 -0.000039730 -0.000016579 38 1 -0.000134533 0.000000006 0.000092437 39 1 -0.000005025 0.000018066 -0.000013184 40 1 0.000007957 -0.000025000 0.000007055 41 1 0.000029926 -0.000012579 -0.000008947 42 1 -0.000039141 0.000034470 0.000001965 ------------------------------------------------------------------- Cartesian Forces: Max 0.016872397 RMS 0.002158510 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000220( 1) 3 N 2 -0.000012( 2) 1 0.000477( 42) 4 C 3 -0.000106( 3) 2 0.000333( 43) 1 -0.000996( 82) 0 5 C 4 -0.000143( 4) 3 -0.000054( 44) 2 -0.000404( 83) 0 6 C 1 0.000141( 5) 2 0.000708( 45) 3 -0.000930( 84) 0 7 C 6 0.000096( 6) 1 -0.000900( 46) 2 -0.000445( 85) 0 8 Si 7 0.000053( 7) 6 0.000574( 47) 1 0.000110( 86) 0 9 C 8 0.000120( 8) 7 0.000248( 48) 6 -0.000123( 87) 0 10 C 8 -0.000060( 9) 7 0.000294( 49) 6 0.000142( 88) 0 11 C 8 -0.000015( 10) 7 -0.000009( 50) 6 0.000279( 89) 0 12 Si 7 -0.000090( 11) 6 -0.000571( 51) 1 0.018165( 90) 0 13 C 12 -0.000039( 12) 7 0.000567( 52) 6 0.000120( 91) 0 14 C 12 0.000079( 13) 7 -0.001254( 53) 6 -0.000982( 92) 0 15 C 12 0.000188( 14) 7 0.000645( 54) 6 -0.000953( 93) 0 16 C 3 0.000010( 15) 2 0.000336( 55) 1 0.000015( 94) 0 17 H 1 0.000158( 16) 2 -0.000008( 56) 3 -0.000023( 95) 0 18 H 2 -0.000023( 17) 1 -0.000027( 57) 6 -0.000007( 96) 0 19 H 4 0.000021( 18) 3 -0.000034( 58) 2 0.000031( 97) 0 20 H 5 -0.000070( 19) 4 -0.000118( 59) 3 0.000195( 98) 0 21 H 7 0.000065( 20) 6 0.000012( 60) 1 -0.000119( 99) 0 22 H 9 -0.000015( 21) 8 0.000039( 61) 7 0.000092( 100) 0 23 H 9 -0.000077( 22) 8 0.000280( 62) 7 0.000314( 101) 0 24 H 9 0.000013( 23) 8 -0.000048( 63) 7 0.000300( 102) 0 25 H 10 0.000014( 24) 8 -0.000025( 64) 7 -0.000066( 103) 0 26 H 10 -0.000043( 25) 8 -0.000003( 65) 7 0.000032( 104) 0 27 H 10 -0.000014( 26) 8 -0.000016( 66) 7 -0.000061( 105) 0 28 H 11 0.000022( 27) 8 -0.000003( 67) 7 -0.000043( 106) 0 29 H 11 0.000045( 28) 8 -0.000064( 68) 7 -0.000014( 107) 0 30 H 11 -0.000016( 29) 8 0.000052( 69) 7 -0.000004( 108) 0 31 H 13 0.000066( 30) 12 0.000013( 70) 7 -0.000152( 109) 0 32 H 13 0.000037( 31) 12 0.000043( 71) 7 -0.000062( 110) 0 33 H 13 -0.000052( 32) 12 -0.000162( 72) 7 -0.000173( 111) 0 34 H 14 0.000074( 33) 12 0.000331( 73) 7 -0.000455( 112) 0 35 H 14 -0.000108( 34) 12 0.000226( 74) 7 -0.000115( 113) 0 36 H 14 0.000219( 35) 12 -0.000924( 75) 7 0.000387( 114) 0 37 H 15 -0.000004( 36) 12 0.000092( 76) 7 0.000005( 115) 0 38 H 15 -0.000121( 37) 12 0.000220( 77) 7 0.000046( 116) 0 39 H 15 0.000008( 38) 12 -0.000043( 78) 7 0.000006( 117) 0 40 H 16 0.000027( 39) 3 -0.000003( 79) 2 0.000004( 118) 0 41 H 16 -0.000033( 40) 3 0.000004( 80) 2 0.000007( 119) 0 42 H 16 -0.000003( 41) 3 0.000006( 81) 2 0.000100( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.018164674 RMS 0.001686447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 60 out of a maximum of 130 on scan point 19 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 56 57 58 59 60 Trust test= 9.62D-01 RLast= 1.46D-01 DXMaxT set to 2.00D-01 Eigenvalues --- 0.00078 0.00119 0.00372 0.00541 0.00676 Eigenvalues --- 0.01157 0.01675 0.02908 0.03654 0.04196 Eigenvalues --- 0.05655 0.07290 0.07775 0.07863 0.07938 Eigenvalues --- 0.08199 0.08277 0.08315 0.08454 0.08565 Eigenvalues --- 0.09052 0.09255 0.09433 0.09733 0.10069 Eigenvalues --- 0.10582 0.11761 0.13181 0.13969 0.15893 Eigenvalues --- 0.17167 0.17801 0.18317 0.18501 0.18754 Eigenvalues --- 0.18938 0.19593 0.19838 0.20032 0.20178 Eigenvalues --- 0.20676 0.21776 0.22037 0.22673 0.23272 Eigenvalues --- 0.23490 0.24507 0.26844 0.28436 0.29505 Eigenvalues --- 0.30034 0.30204 0.30379 0.30728 0.31225 Eigenvalues --- 0.31714 0.31758 0.31986 0.32404 0.32612 Eigenvalues --- 0.33140 0.33328 0.33395 0.33725 0.33929 Eigenvalues --- 0.34149 0.34266 0.34756 0.35118 0.35168 Eigenvalues --- 0.35598 0.36405 0.36618 0.37416 0.37622 Eigenvalues --- 0.38123 0.38379 0.38413 0.38427 0.38462 Eigenvalues --- 0.38492 0.38517 0.38543 0.38609 0.38641 Eigenvalues --- 0.38705 0.38852 0.39137 0.39289 0.39302 Eigenvalues --- 0.39523 0.40018 0.40204 0.40625 0.40822 Eigenvalues --- 0.41170 0.41247 0.41298 0.41325 0.41612 Eigenvalues --- 0.43189 0.44079 0.46174 0.47276 0.49127 Eigenvalues --- 0.51352 0.51788 0.53965 0.56292 0.58101 Eigenvalues --- 0.61625 0.68824 0.74151 0.78999 0.83874 Eigenvalues --- 1.15694 2.15394 3.50381 24.157651000.00000 RFO step: Lambda=-8.10357849D-05. Quartic linear search produced a step of 0.72821. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.58360 0.00022 0.00014 0.00004 0.00018 2.58378 r2 2.53192 -0.00001 -0.00008 -0.00013 -0.00021 2.53170 r3 2.54421 -0.00011 0.00004 0.00007 0.00011 2.54432 r4 2.57257 -0.00014 -0.00002 0.00000 -0.00003 2.57255 r5 2.64503 0.00014 -0.00007 0.00046 0.00039 2.64542 r6 2.89025 0.00010 0.00018 -0.00006 0.00012 2.89037 r7 3.72057 0.00005 -0.00170 -0.00023 -0.00193 3.71864 r8 3.57093 0.00012 0.00048 0.00047 0.00095 3.57188 r9 3.55400 -0.00006 0.00010 -0.00044 -0.00033 3.55366 r10 3.56710 -0.00001 -0.00033 -0.00039 -0.00073 3.56638 r11 3.66665 -0.00009 -0.00008 0.00083 0.00075 3.66740 r12 3.56776 -0.00004 0.00019 -0.00024 -0.00005 3.56771 r13 3.58890 0.00008 0.00111 0.00193 0.00304 3.59194 r14 3.55767 0.00019 0.00000 0.00002 0.00003 3.55770 r15 2.82602 0.00001 0.00000 0.00001 0.00001 2.82603 r16 2.00832 0.00016 -0.00003 0.00058 0.00055 2.00887 r17 2.01995 -0.00002 -0.00002 -0.00005 -0.00007 2.01988 r18 2.02063 0.00002 0.00003 0.00005 0.00008 2.02071 r19 2.01253 -0.00007 0.00005 -0.00044 -0.00039 2.01214 r20 2.06929 0.00006 0.00018 0.00062 0.00081 2.07010 r21 2.05731 -0.00001 -0.00001 -0.00007 -0.00007 2.05724 r22 2.05193 -0.00008 0.00000 -0.00028 -0.00027 2.05166 r23 2.05757 0.00001 -0.00001 0.00006 0.00004 2.05761 r24 2.05895 0.00001 0.00001 0.00008 0.00008 2.05903 r25 2.04937 -0.00004 0.00024 -0.00039 -0.00015 2.04922 r26 2.04934 -0.00001 -0.00023 0.00024 0.00001 2.04935 r27 2.05646 0.00002 0.00003 0.00009 0.00012 2.05658 r28 2.05625 0.00004 -0.00015 0.00023 0.00008 2.05633 r29 2.05027 -0.00002 0.00010 -0.00009 0.00001 2.05029 r30 2.05399 0.00007 -0.00010 0.00014 0.00004 2.05403 r31 2.04748 0.00004 0.00034 -0.00022 0.00011 2.04760 r32 2.05595 -0.00005 -0.00019 0.00008 -0.00011 2.05584 r33 2.05598 0.00007 -0.00043 -0.00039 -0.00082 2.05516 r34 2.05729 -0.00011 -0.00020 -0.00026 -0.00046 2.05683 r35 2.05221 0.00022 0.00089 0.00092 0.00181 2.05402 r36 2.05678 0.00000 0.00005 0.00018 0.00023 2.05701 r37 2.05331 -0.00012 -0.00003 -0.00053 -0.00056 2.05275 r38 2.05634 0.00001 0.00005 0.00008 0.00014 2.05647 r39 2.03992 0.00003 -0.00003 0.00010 0.00008 2.03999 r40 2.03688 -0.00003 -0.00002 -0.00006 -0.00008 2.03680 r41 2.03853 0.00000 0.00005 -0.00007 -0.00002 2.03851 a1 2.12154 0.00048 0.00009 -0.00023 -0.00014 2.12140 a2 2.08192 0.00033 0.00006 -0.00021 -0.00015 2.08177 a3 2.11787 -0.00005 -0.00006 0.00043 0.00037 2.11824 a4 2.11624 0.00071 -0.00018 0.00042 0.00024 2.11648 a5 2.15578 -0.00090 0.00034 -0.00337 -0.00303 2.15274 a6 1.91659 0.00057 0.00226 0.00219 0.00445 1.92104 a7 1.90615 0.00025 -0.00001 0.00233 0.00232 1.90847 a8 2.00848 0.00029 -0.00165 0.00125 -0.00040 2.00808 a9 1.90345 -0.00001 -0.00039 0.00101 0.00062 1.90407 a10 2.04325 -0.00057 0.00088 -0.00265 -0.00177 2.04148 a11 1.89628 0.00057 -0.00132 -0.00109 -0.00240 1.89388 a12 1.95402 -0.00125 -0.00057 -0.00351 -0.00408 1.94994 a13 1.91382 0.00065 0.00050 0.00096 0.00147 1.91529 a14 2.10966 0.00034 0.00034 0.00102 0.00136 2.11102 a15 2.05397 -0.00001 -0.00012 -0.00038 -0.00050 2.05348 a16 2.12057 -0.00003 -0.00004 -0.00012 -0.00016 2.12041 a17 2.03762 -0.00003 -0.00005 -0.00015 -0.00020 2.03742 a18 2.05823 -0.00012 0.00002 -0.00059 -0.00057 2.05766 a19 1.84301 0.00001 -0.00026 -0.00134 -0.00159 1.84141 a20 1.90676 0.00004 0.00079 0.00006 0.00085 1.90761 a21 2.02478 0.00028 -0.00015 0.00176 0.00161 2.02639 a22 1.92322 -0.00005 -0.00059 -0.00093 -0.00152 1.92170 a23 1.86336 -0.00002 0.00038 -0.00028 0.00009 1.86345 a24 1.97538 0.00000 -0.00048 0.00073 0.00024 1.97563 a25 1.99450 -0.00002 0.00053 -0.00066 -0.00014 1.99437 a26 1.89804 0.00000 0.00060 -0.00057 0.00003 1.89807 a27 1.94528 -0.00006 0.00004 -0.00164 -0.00159 1.94369 a28 1.99910 0.00005 -0.00075 0.00201 0.00127 2.00036 a29 1.90266 0.00001 0.00079 0.00103 0.00182 1.90448 a30 1.97498 0.00004 -0.00139 0.00018 -0.00121 1.97376 a31 1.96597 -0.00016 0.00077 -0.00120 -0.00043 1.96555 a32 1.88278 0.00033 0.00216 0.00556 0.00772 1.89049 a33 1.95470 0.00023 0.00560 0.00387 0.00948 1.96418 a34 2.01803 -0.00092 -0.00854 -0.01073 -0.01927 1.99876 a35 1.95729 0.00009 -0.00134 -0.00036 -0.00170 1.95559 a36 1.96700 0.00022 0.00096 0.00149 0.00244 1.96944 a37 1.91915 -0.00004 0.00009 -0.00137 -0.00128 1.91786 a38 1.90311 0.00000 -0.00009 0.00020 0.00012 1.90323 a39 1.89949 0.00000 -0.00004 -0.00002 -0.00005 1.89944 a40 1.90124 0.00001 0.00011 -0.00012 -0.00001 1.90123 d1 0.00931 -0.00100 0.00036 -0.00050 -0.00014 0.00917 d2 -0.01356 -0.00040 -0.00018 0.00037 0.00019 -0.01337 d3 0.02253 -0.00093 -0.00010 -0.00060 -0.00070 0.02183 d4 3.23035 -0.00045 -0.00108 -0.00512 -0.00620 3.22415 d6 4.76130 -0.00012 0.00590 0.00967 0.01557 4.77687 d7 2.69619 0.00014 0.00711 0.01041 0.01753 2.71372 d8 0.60834 0.00028 0.00528 0.01414 0.01942 0.62776 d10 2.98115 0.00012 -0.00552 -0.01970 -0.02522 2.95592 d11 0.97069 -0.00098 -0.01175 -0.02111 -0.03286 0.93783 d12 5.13958 -0.00095 -0.00815 -0.01637 -0.02452 5.11506 d13 3.16261 0.00002 -0.00084 0.00238 0.00154 3.16415 d14 3.15671 -0.00002 0.00025 0.00153 0.00179 3.15850 d15 3.15156 -0.00001 0.00001 -0.00064 -0.00063 3.15093 d16 3.11823 0.00003 -0.00017 0.00133 0.00116 3.11939 d17 3.11611 0.00020 -0.00006 0.00193 0.00187 3.11799 d18 8.08844 -0.00012 -0.00359 -0.00206 -0.00565 8.08279 d19 3.08080 0.00009 -0.01270 -0.00892 -0.02163 3.05917 d20 0.96836 0.00031 -0.01377 -0.01019 -0.02396 0.94441 d21 5.12459 0.00030 -0.01272 -0.00964 -0.02236 5.10223 d22 3.16183 -0.00007 -0.00350 0.00080 -0.00270 3.15913 d23 1.11124 0.00003 -0.00344 0.00065 -0.00279 1.10845 d24 5.22065 -0.00006 -0.00306 0.00033 -0.00272 5.21793 d25 2.99520 -0.00004 0.00910 -0.00389 0.00521 3.00041 d26 0.94103 -0.00001 0.00848 -0.00221 0.00628 0.94731 d27 5.08508 0.00000 0.00933 -0.00290 0.00643 5.09152 d28 3.78087 -0.00015 0.00870 -0.00560 0.00310 3.78397 d29 1.70107 -0.00006 0.00908 -0.00575 0.00333 1.70440 d30 5.84873 -0.00017 0.00996 -0.00511 0.00485 5.85357 d31 2.70252 -0.00045 -0.05235 -0.05122 -0.10357 2.59895 d32 0.65485 -0.00011 -0.05742 -0.05579 -0.11321 0.54164 d33 4.76824 0.00039 -0.05744 -0.05162 -0.10906 4.65919 d34 1.06314 0.00000 -0.00327 0.01103 0.00776 1.07090 d35 -1.05566 0.00005 -0.00339 0.01011 0.00672 -1.04894 d36 3.14089 0.00001 -0.00410 0.00975 0.00565 3.14654 d37 -4.48648 0.00000 0.01113 -0.01147 -0.00034 -4.48682 d38 -0.29855 0.00001 0.01146 -0.01193 -0.00046 -0.29902 d39 -2.38029 0.00010 0.01124 -0.01119 0.00006 -2.38023 d5 10.05452 0.00011 -0.00234 -0.00427 -0.00661 10.04791 d9 6.02139 0.01816 0.00000 0.00000 0.00000 6.02139 Item Value Threshold Converged? Maximum Force 0.001254 0.002500 YES RMS Force 0.000309 0.001667 YES Maximum Displacement 0.113211 0.010000 NO RMS Displacement 0.018551 0.006667 NO Predicted change in Energy=-5.025897D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.367278( 1) 3 3 N 2 1.339720( 2) 1 121.547( 42) 4 4 C 3 1.346394( 3) 2 119.276( 43) 1 0.525( 82) 0 5 5 C 4 1.361334( 4) 3 121.366( 44) 2 -0.766( 83) 0 6 6 C 1 1.399898( 5) 2 121.265( 45) 3 1.251( 84) 0 7 7 C 6 1.529517( 6) 1 123.343( 46) 2 184.730( 85) 0 8 8 Si 7 1.967819( 7) 6 110.067( 47) 1 575.703( 86) 0 9 9 C 8 1.890157( 8) 7 109.347( 48) 6 273.694( 87) 0 10 10 C 8 1.880517( 9) 7 115.054( 49) 6 155.485( 88) 0 11 11 C 8 1.887244( 10) 7 109.095( 50) 6 35.968( 89) 0 12 12 Si 7 1.940702( 11) 6 116.968( 51) 1 345.000( 90) 0 13 13 C 12 1.887951( 12) 7 108.511( 52) 6 169.362( 91) 0 14 14 C 12 1.900773( 13) 7 111.723( 53) 6 53.733( 92) 0 15 15 C 12 1.882652( 14) 7 109.738( 54) 6 293.071( 93) 0 16 16 C 3 1.495472( 15) 2 120.952( 55) 1 181.293( 94) 0 17 17 H 1 1.063048( 16) 2 117.655( 56) 3 180.968( 95) 0 18 18 H 2 1.068876( 17) 1 121.491( 57) 6 180.535( 96) 0 19 19 H 4 1.069315( 18) 3 116.735( 58) 2 178.728( 97) 0 20 20 H 5 1.064778( 19) 4 117.895( 59) 3 178.648( 98) 0 21 21 H 7 1.095451( 20) 6 105.505( 60) 1 463.110( 99) 0 22 22 H 9 1.088645( 21) 8 109.298( 61) 7 175.277(100) 0 23 23 H 9 1.085689( 22) 8 116.104( 62) 7 54.111(101) 0 24 24 H 9 1.088840( 23) 8 110.105( 63) 7 292.336(102) 0 25 25 H 10 1.089592( 24) 8 106.768( 64) 7 181.005(103) 0 26 26 H 10 1.084402( 25) 8 113.195( 65) 7 63.509(104) 0 27 27 H 10 1.084468( 26) 8 114.269( 66) 7 298.966(105) 0 28 28 H 11 1.088296( 27) 8 108.752( 67) 7 171.911(106) 0 29 29 H 11 1.088165( 28) 8 111.365( 68) 7 54.277(107) 0 30 30 H 11 1.084966( 29) 8 114.612( 69) 7 291.722(108) 0 31 31 H 13 1.086944( 30) 12 109.119( 70) 7 216.805(109) 0 32 32 H 13 1.083542( 31) 12 113.088( 71) 7 97.655(110) 0 33 33 H 13 1.087903( 32) 12 112.618( 72) 7 335.385(111) 0 34 34 H 14 1.087542( 33) 12 108.317( 73) 7 148.909(112) 0 35 35 H 14 1.088428( 34) 12 112.539( 74) 7 31.034(113) 0 36 36 H 14 1.086938( 35) 12 114.521( 75) 7 266.952(114) 0 37 37 H 15 1.088522( 36) 12 112.047( 76) 7 61.358(115) 0 38 38 H 15 1.086268( 37) 12 112.841( 77) 7 -60.100(116) 0 39 39 H 15 1.088239( 38) 12 109.885( 78) 7 180.283(117) 0 40 40 H 16 1.079519( 39) 3 109.047( 79) 2 -257.076(118) 0 41 41 H 16 1.077826( 40) 3 108.830( 80) 2 -17.132(119) 0 42 42 H 16 1.078731( 41) 3 108.932( 81) 2 -136.377(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.367278 3 7 0 1.141725 0.000000 2.068217 4 6 0 2.317264 0.010768 1.411889 5 6 0 2.369377 0.006102 0.051561 6 6 0 1.196309 -0.026120 -0.726551 7 6 0 1.256304 0.077964 -2.251342 8 14 0 2.709841 -1.050548 -2.948480 9 6 0 4.327517 -0.073161 -2.925373 10 6 0 2.496179 -1.613942 -4.729851 11 6 0 2.830648 -2.617231 -1.903204 12 14 0 -0.404023 -0.195645 -3.218179 13 6 0 -0.138146 0.303919 -5.019319 14 6 0 -1.785258 0.944108 -2.580927 15 6 0 -0.961712 -1.983990 -3.030604 16 6 0 1.126373 -0.028931 3.563330 17 1 0 -0.941465 0.015916 -0.493418 18 1 0 -0.911386 0.011390 1.925616 19 1 0 3.202632 0.031536 2.011161 20 1 0 3.328241 0.037381 -0.410342 21 1 0 1.572885 1.105191 -2.462515 22 1 0 5.145150 -0.723428 -3.231603 23 1 0 4.608152 0.363633 -1.971866 24 1 0 4.283807 0.740090 -3.648066 25 1 0 3.357560 -2.237312 -4.967850 26 1 0 2.491970 -0.794030 -5.439538 27 1 0 1.612366 -2.217964 -4.903356 28 1 0 3.534078 -3.299885 -2.376022 29 1 0 1.874058 -3.133210 -1.850254 30 1 0 3.175490 -2.456993 -0.887055 31 1 0 -1.041459 0.778114 -5.394300 32 1 0 0.073097 -0.538525 -5.667183 33 1 0 0.670042 1.022223 -5.139337 34 1 0 -2.447560 1.176032 -3.411778 35 1 0 -1.404250 1.892783 -2.207396 36 1 0 -2.413570 0.504335 -1.810694 37 1 0 -1.152977 -2.245485 -1.991413 38 1 0 -0.236793 -2.694517 -3.417414 39 1 0 -1.890121 -2.141358 -3.576091 40 1 0 1.362698 -1.027411 3.898813 41 1 0 0.144498 0.253466 3.906670 42 1 0 1.853029 0.676651 3.934523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367278 0.000000 3 N 2.362426 1.339720 0.000000 4 C 2.713533 2.317719 1.346394 0.000000 5 C 2.369946 2.710184 2.360947 1.361334 0.000000 6 C 1.399898 2.411629 2.795423 2.414710 1.408043 7 C 2.579326 3.831291 4.321781 3.814369 2.558800 8 Si 4.140100 5.203139 5.360027 4.504812 3.198855 9 C 5.224037 6.095868 5.923729 4.781213 3.564089 10 C 5.586341 6.783118 7.117098 6.355522 5.050002 11 C 4.299377 5.055542 5.047230 4.261429 3.303899 12 Si 3.249337 4.607377 5.511225 5.374527 4.292279 13 C 5.030409 6.395316 7.208578 6.890240 5.664821 14 C 3.277144 4.434727 5.574325 5.800378 5.007079 15 C 3.747755 4.919601 5.861624 5.870817 4.955438 16 C 3.737228 2.468238 1.495472 2.459369 3.725427 17 H 1.063048 2.085377 3.301803 3.774856 3.355410 18 H 2.130435 1.068876 2.058089 3.269266 3.778296 19 H 3.781880 3.266869 2.061938 1.069315 2.129552 20 H 3.353650 3.773396 3.305375 2.084060 1.064778 21 H 3.124003 4.285175 4.683468 4.094248 2.857092 22 H 6.118756 6.938704 6.681231 5.486164 4.360767 23 H 5.025490 5.702383 5.335786 4.101521 3.038782 24 H 5.675131 6.637198 6.564777 5.477439 4.229777 25 H 6.399868 7.510833 7.708549 6.843767 5.586045 26 H 6.035642 7.291991 7.669421 6.900744 5.550442 27 H 5.618006 6.843971 7.331009 6.733977 5.483679 28 H 5.387432 6.114838 6.030245 5.175840 4.263711 29 H 4.092987 4.866375 5.070279 4.552209 3.703717 30 H 4.111863 4.604625 4.348177 3.480163 2.756384 31 H 5.548745 6.885422 7.814148 7.628503 6.472033 32 H 5.693181 7.055423 7.827412 7.446561 6.186563 33 H 5.282678 6.620418 7.294947 6.830443 5.555688 34 H 4.360485 5.496633 6.655551 6.879619 6.047011 35 H 3.229109 4.281686 5.324047 5.521854 4.785678 36 H 3.059132 4.022335 5.285870 5.745384 5.156822 37 H 3.215165 4.201472 5.175756 5.358705 4.652996 38 H 4.358350 5.496341 6.265211 6.096223 5.110700 39 H 4.576724 5.709191 6.755421 6.871221 5.992894 40 H 4.255968 3.053063 2.110802 2.858987 4.108881 41 H 3.917549 2.556098 2.106802 3.317190 4.457930 42 H 4.401369 3.237642 2.108770 2.650019 3.974122 6 7 8 9 10 6 C 0.000000 7 C 1.529517 0.000000 8 Si 2.877013 1.967819 0.000000 9 C 3.826421 3.147936 1.890157 0.000000 10 C 4.498584 3.246974 1.880517 2.997323 0.000000 11 C 3.281681 3.140674 1.887244 3.123738 3.018012 12 Si 2.966145 1.940702 3.240332 4.742174 3.564813 13 C 4.507500 3.107610 3.772796 4.946610 3.271338 14 C 3.642773 3.179612 4.931498 6.206408 5.430672 15 C 3.714697 3.127060 3.789243 5.624792 3.870579 16 C 4.290451 5.817105 6.778993 7.235505 8.553682 17 H 2.150859 2.815020 4.527330 5.803836 5.693962 18 H 3.387887 4.706410 6.164237 7.140402 7.651696 19 H 3.394661 4.686073 5.100176 5.064158 6.974806 20 H 2.156190 2.771976 2.829869 2.708533 4.698654 21 H 2.106002 1.095451 2.485165 3.031625 3.658821 22 H 4.728094 4.089775 2.473438 1.088645 3.170933 23 H 3.652861 3.375589 2.560717 1.085689 3.997214 24 H 4.319140 3.399267 2.484587 1.088840 3.147592 25 H 5.248714 4.141883 2.430185 3.129869 1.089592 26 H 4.947794 3.528716 2.513690 3.195295 1.084402 27 H 4.735292 3.525797 2.527617 3.985554 1.084468 28 H 4.347811 4.075986 2.463044 3.367948 3.075735 29 H 3.372842 3.294561 2.498423 4.066847 3.314708 30 H 3.138800 3.459850 2.538580 3.341341 3.992403 31 H 5.238538 3.955770 4.837179 5.970442 4.321841 32 H 5.092545 3.667153 3.821771 5.082733 2.811839 33 H 4.566034 3.094486 3.641019 4.413460 3.232928 34 H 4.683310 4.033730 5.636586 6.906428 5.827678 35 H 3.554996 3.220877 5.112549 6.101932 5.820073 36 H 3.806307 3.720745 5.473716 6.856987 6.092144 37 H 3.470534 3.357174 4.155143 5.968843 4.605890 38 H 4.051527 3.357934 3.406639 5.286449 3.218582 39 H 4.703208 4.071897 4.769006 6.584823 4.566066 40 H 4.735426 6.249607 6.978593 7.501351 8.722537 41 H 4.759328 6.260034 7.434684 8.017552 9.143692 42 H 4.759284 6.243352 7.147943 7.330995 8.985090 11 12 13 14 15 11 C 0.000000 12 Si 4.249274 0.000000 13 C 5.201637 1.887951 0.000000 14 C 5.869330 1.900773 3.011408 0.000000 15 C 4.006746 1.882652 3.141301 3.074768 0.000000 16 C 6.283855 6.954047 8.681685 6.868500 7.187651 17 H 4.811423 2.785306 4.605654 2.435410 3.230689 18 H 5.964254 5.172902 6.993968 4.684287 5.343051 19 H 4.740948 6.356538 7.788622 6.840987 6.842770 20 H 3.085968 4.676329 5.773175 5.628629 5.418064 21 H 3.968781 2.484224 3.179137 3.364089 4.036081 22 H 3.272317 5.574232 5.671384 7.157836 6.238845 23 H 3.471281 5.194997 5.640735 6.448535 6.136420 24 H 4.053124 4.799599 4.650188 6.165546 5.942839 25 H 3.132736 4.623771 4.322090 6.501340 4.740591 26 H 3.993047 3.698550 2.880900 5.430236 4.375715 27 H 3.262597 3.315934 3.072073 5.190013 3.191837 28 H 1.088296 5.084700 5.784431 6.807995 4.729924 29 H 1.088165 3.961081 5.089773 5.527115 3.279562 30 H 1.084966 4.833296 5.973142 6.248657 4.683479 31 H 6.221683 2.467799 1.086944 2.914766 3.636294 32 H 5.108096 2.518497 1.083542 3.895723 3.179897 33 H 5.327889 2.515485 1.087903 3.546839 4.018294 34 H 6.672640 2.468810 2.945872 1.087542 3.512660 35 H 6.194119 2.526592 3.469066 1.088428 3.987842 36 H 6.103651 2.551327 3.938654 1.086938 3.128552 37 H 4.001904 2.503544 4.086264 3.304665 1.088522 38 H 3.421695 2.512374 3.400948 4.041912 1.086268 39 H 5.030970 2.474346 3.336421 3.243679 1.088239 40 H 6.192399 7.380022 9.141009 7.468838 7.371211 41 H 7.015050 7.160031 8.930605 6.803665 7.372630 42 H 6.773806 7.550917 9.180142 7.467246 7.969616 16 17 18 19 20 16 C 0.000000 17 H 4.553588 0.000000 18 H 2.614612 2.419225 0.000000 19 H 2.593016 4.842179 4.114957 0.000000 20 H 4.543422 4.270568 4.840642 2.424766 0.000000 21 H 6.147878 3.374288 5.159816 4.880839 2.903947 22 H 7.924897 6.714996 7.988648 5.641801 3.440858 23 H 6.550976 5.753692 6.766073 4.236777 2.045231 24 H 7.909804 6.146519 7.654212 5.804984 3.448153 25 H 9.090444 6.601454 8.414300 7.340182 5.093719 26 H 9.137935 6.075244 8.153344 7.529908 5.165598 27 H 8.758585 5.564156 7.614079 7.443100 5.312060 28 H 7.195282 5.879559 7.016465 5.518659 3.878609 29 H 6.285099 4.436797 5.648398 5.166358 3.773678 30 H 5.468116 4.818667 5.541353 3.820101 2.544109 31 H 9.251484 4.960806 7.361111 8.567995 6.669543 32 H 9.304377 5.301376 7.676080 8.311193 6.209832 33 H 8.777789 5.019380 7.310011 7.650170 5.513559 34 H 7.929506 3.482962 5.674856 7.914721 6.607952 35 H 6.587739 2.583510 4.567750 6.517961 5.391511 36 H 6.457220 2.034911 4.057038 6.809687 5.928527 37 H 6.400290 2.720783 4.527137 6.338514 5.271867 38 H 7.595680 4.048798 6.027020 6.980719 5.405111 39 H 8.033238 3.880291 5.988408 7.866066 6.480754 40 H 1.079519 5.068470 3.184976 2.840767 4.854478 41 H 1.077826 4.538338 2.257890 3.604773 5.368380 42 H 1.078731 5.277540 3.481419 2.436580 4.632793 21 22 23 24 25 21 H 0.000000 22 H 4.086126 0.000000 23 H 3.162830 1.748429 0.000000 24 H 2.981263 1.748496 1.748304 0.000000 25 H 4.542477 2.915798 4.159906 3.385954 0.000000 26 H 3.648893 3.452438 4.224117 2.962022 1.747798 27 H 4.123424 4.184371 4.922704 4.178807 1.746492 28 H 4.822702 3.156850 3.839055 4.301346 2.806740 29 H 4.292973 4.291296 4.440493 4.903210 3.566906 30 H 4.211837 3.518765 3.344438 4.367251 4.090758 31 H 3.941718 6.723543 6.618381 5.604394 5.350330 32 H 3.901418 5.629562 5.919121 4.841670 3.763329 33 H 2.826197 5.168495 5.096600 3.919539 4.228088 34 H 4.131598 7.828772 7.246821 6.749606 6.911708 35 H 3.090100 7.126584 6.208281 5.979818 6.881325 36 H 4.083837 7.788494 7.024981 6.948840 7.126725 37 H 4.345031 6.597055 6.324436 6.420029 5.404090 38 H 4.315617 5.734548 5.908925 5.682038 3.941100 39 H 4.875710 7.185001 7.146753 6.813612 5.429950 40 H 6.712575 8.077263 6.850756 8.283256 9.168482 41 H 6.582723 8.770164 7.381973 8.628135 9.761396 42 H 6.417494 8.009472 6.524884 7.962937 9.487205 26 27 28 29 30 26 H 0.000000 27 H 1.757493 0.000000 28 H 4.092728 3.354242 0.000000 29 H 4.328572 3.198060 1.749251 0.000000 30 H 4.894665 4.316383 1.748163 1.754636 0.000000 31 H 3.867662 4.032407 6.831955 6.029839 6.968776 32 H 2.442960 2.402769 5.516814 4.954271 6.012902 33 H 2.590042 3.382673 5.875306 5.434643 6.038553 34 H 5.691389 5.497911 7.542322 6.299549 7.154844 35 H 5.731163 5.767705 7.167936 6.011278 6.452741 36 H 6.238476 5.760524 7.082810 5.622905 6.392196 37 H 5.223210 4.015880 4.819560 3.157676 4.472132 38 H 3.891913 2.419612 3.958590 2.665358 4.254740 39 H 4.948783 3.746321 5.674882 4.258090 5.743776 40 H 9.409278 8.885828 7.018019 6.143912 5.313611 41 H 9.693269 9.267101 7.974194 6.899502 6.285960 42 H 9.510214 9.302947 7.646028 6.926697 5.900529 31 32 33 34 35 31 H 0.000000 32 H 1.746493 0.000000 33 H 1.747521 1.752398 0.000000 34 H 2.462895 3.792133 3.567571 0.000000 35 H 3.395653 4.479279 3.695516 1.747216 0.000000 36 H 3.847061 4.705696 4.566918 1.736607 1.761785 37 H 4.553485 4.234177 4.889861 3.924304 4.151512 38 H 4.076118 3.131421 4.195418 4.457429 4.885737 39 H 3.542518 3.285721 4.359635 3.367910 4.287621 40 H 9.767387 9.664904 9.293489 8.533345 7.312272 41 H 9.390942 9.606821 9.093812 7.818540 6.516731 42 H 9.768076 9.840609 9.157174 8.527168 7.057763 36 37 38 39 40 36 H 0.000000 37 H 3.030391 0.000000 38 H 4.189578 1.753425 0.000000 39 H 3.223402 1.750836 1.750616 0.000000 40 H 7.014622 6.519746 7.672339 8.227752 0.000000 41 H 6.268564 6.535716 7.904314 8.115822 1.767687 42 H 7.158288 7.258904 8.353629 8.852213 1.773564 41 42 41 H 0.000000 42 H 1.760381 0.000000 Interatomic angles: C1-C2-N3=121.547 C2-N3-C4=119.2764 N3-C4-C5=121.3662 C2-C1-C6=121.2654 C1-C6-C7=123.343 C6-C7-Si8=110.0673 C7-Si8-C9=109.3474 C7-Si8-C10=115.0544 C9-Si8-C10=105.292 C7-Si8-C11=109.0952 C9-Si8-C11=111.5742 C10-Si8-C11=106.453 C6-C7-Si12=116.9683 Si8-C7-Si12=111.9992 C7-Si12-C13=108.5114 C7-Si12-C14=111.7234 C13-Si12-C14=105.2787 C7-Si12-C15=109.7378 C13-Si12-C15=112.8376 C14-Si12-C15=108.7191 C2-N3-C16=120.9523 C4-N3-C16=119.7668 C2-C1-H17=117.6555 C6-C1-H17=121.0785 C1-C2-H18=121.4907 N3-C2-H18=116.9586 N3-C4-H19=116.7355 C5-C4-H19=121.8963 C4-C5-H20=117.8951 C6-C7-H21=105.5052 Si8-C7-H21=104.8332 Si12-C7-H21=106.4639 Si8-C9-H22=109.2978 Si8-C9-H23=116.1037 H22-C9-H23=107.051 Si8-C9-H24=110.1051 H22-C9-H24=106.8329 H23-C9-H24=107.0259 Si8-C10-H25=106.7678 Si8-C10-H26=113.1951 H25-C10-H26=107.019 Si8-C10-H27=114.2689 H25-C10-H27=106.8987 H26-C10-H27=108.2557 Si8-C11-H28=108.7516 Si8-C11-H29=111.3652 H28-C11-H29=106.9724 Si8-C11-H30=114.6123 H28-C11-H30=107.1039 H29-C11-H30=107.6898 Si12-C13-H31=109.1187 Si12-C13-H32=113.0881 H31-C13-H32=107.1539 Si12-C13-H33=112.6175 H31-C13-H33=106.9341 H32-C13-H33=107.6113 Si12-C14-H34=108.3173 Si12-C14-H35=112.5393 H34-C14-H35=106.8273 Si12-C14-H36=114.5208 H34-C14-H36=105.9991 H35-C14-H36=108.1683 Si12-C15-H37=112.0468 Si12-C15-H38=112.8407 H37-C15-H38=107.4623 Si12-C15-H39=109.8855 H37-C15-H39=107.0914 H38-C15-H39=107.2327 N3-C16-H40=109.047 N3-C16-H41=108.8296 H40-C16-H41=110.0457 N3-C16-H42=108.9323 H40-C16-H42=110.5228 H41-C16-H42=109.4307 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.613717 1.216233 0.030627 2 6 0 2.971514 1.206723 0.191073 3 7 0 3.692058 0.093446 0.000595 4 6 0 3.066714 -1.040638 -0.367610 5 6 0 1.716395 -1.082887 -0.535192 6 6 0 0.914818 0.053632 -0.315224 7 6 0 -0.586085 0.030945 -0.608815 8 14 0 -1.377682 -1.645863 0.049975 9 6 0 -1.207101 -2.982172 -1.275874 10 6 0 -3.216399 -1.561111 0.435049 11 6 0 -0.518146 -2.146000 1.653955 12 14 0 -1.613421 1.583945 -0.061917 13 6 0 -3.338634 1.458118 -0.818333 14 6 0 -0.878446 3.193672 -0.755840 15 6 0 -1.645799 1.695325 1.817159 16 6 0 5.173132 0.091015 0.207597 17 1 0 1.105386 2.137468 0.182277 18 1 0 3.507769 2.090357 0.463321 19 1 0 3.683203 -1.899354 -0.528800 20 1 0 1.281857 -2.003053 -0.848595 21 1 0 -0.670280 -0.028666 -1.699397 22 1 0 -1.568848 -3.929703 -0.880308 23 1 0 -0.203706 -3.156534 -1.652060 24 1 0 -1.831722 -2.739747 -2.134158 25 1 0 -3.506342 -2.545139 0.802244 26 1 0 -3.826487 -1.355528 -0.437566 27 1 0 -3.477454 -0.846691 1.208047 28 1 0 -1.051517 -2.989267 2.088471 29 1 0 -0.545700 -1.341396 2.386044 30 1 0 0.516867 -2.449431 1.536364 31 1 0 -3.675562 2.451356 -1.103650 32 1 0 -4.074852 1.055584 -0.132759 33 1 0 -3.357478 0.846555 -1.717871 34 1 0 -1.690922 3.898023 -0.918690 35 1 0 -0.389690 3.048616 -1.717481 36 1 0 -0.177847 3.692860 -0.091455 37 1 0 -0.648136 1.811090 2.236857 38 1 0 -2.096519 0.823917 2.283503 39 1 0 -2.225587 2.562705 2.126614 40 1 0 5.395945 -0.380115 1.152981 41 1 0 5.525692 1.109545 0.210221 42 1 0 5.638876 -0.447863 -0.602560 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5683219 0.3056457 0.2300046 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1424.0943401865 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65813197 A.U. after 10 cycles Convg = 0.8461D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000620910 -0.007917000 -0.000497386 2 6 -0.000029500 0.000078293 0.000006057 3 7 0.000256741 -0.000145291 -0.000014017 4 6 -0.000043433 0.000015427 0.000098341 5 6 -0.000002883 -0.000159084 -0.000173715 6 6 -0.000205650 0.015477959 0.001313490 7 6 0.001804630 -0.012734645 -0.000957491 8 14 0.000000424 -0.000258130 0.000033467 9 6 -0.000088627 0.000193791 0.000062991 10 6 -0.000327039 0.000127736 -0.000046573 11 6 -0.000034324 0.000059583 0.000134277 12 14 -0.000760856 0.005695632 0.000474644 13 6 0.000046532 -0.000356179 -0.000007813 14 6 -0.000113585 0.000356879 -0.000206631 15 6 0.000064769 -0.000102992 -0.000455750 16 6 -0.000079690 0.000090922 0.000006053 17 1 0.000174204 -0.000144300 0.000222585 18 1 -0.000003601 -0.000024304 0.000034946 19 1 -0.000010475 -0.000014532 -0.000010708 20 1 0.000062023 -0.000112742 -0.000023103 21 1 -0.000138213 0.000022748 -0.000071483 22 1 -0.000044739 -0.000035732 -0.000068146 23 1 0.000233916 -0.000157251 -0.000037717 24 1 -0.000120030 0.000083854 0.000080033 25 1 -0.000001289 0.000062111 -0.000010701 26 1 -0.000084431 0.000171352 -0.000112592 27 1 -0.000038045 -0.000013771 -0.000030793 28 1 0.000002172 0.000011873 0.000032812 29 1 0.000037271 0.000019099 0.000058857 30 1 -0.000000649 0.000047141 0.000086593 31 1 -0.000026107 -0.000093616 -0.000021552 32 1 0.000230850 -0.000164015 -0.000098355 33 1 -0.000064949 0.000075701 0.000075220 34 1 0.000009175 0.000107190 -0.000038103 35 1 -0.000099399 -0.000072377 -0.000023046 36 1 0.000101807 -0.000147969 0.000172570 37 1 0.000037077 0.000032998 -0.000002116 38 1 -0.000080913 -0.000027207 0.000013883 39 1 -0.000012886 -0.000037364 0.000015254 40 1 0.000007419 0.000010079 -0.000016022 41 1 -0.000030078 -0.000034307 0.000009076 42 1 -0.000006709 0.000012440 -0.000007336 ------------------------------------------------------------------- Cartesian Forces: Max 0.015477959 RMS 0.002003500 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000090( 1) 3 N 2 0.000062( 2) 1 -0.000289( 42) 4 C 3 0.000056( 3) 2 -0.000096( 43) 1 -0.001404( 82) 0 5 C 4 0.000200( 4) 3 0.000135( 44) 2 -0.000583( 83) 0 6 C 1 -0.000066( 5) 2 -0.000884( 45) 3 -0.001220( 84) 0 7 C 6 0.000481( 6) 1 0.001587( 46) 2 -0.000395( 85) 0 8 Si 7 -0.000587( 7) 6 0.002179( 47) 1 0.000547( 86) 0 9 C 8 0.000028( 8) 7 0.000013( 48) 6 0.000065( 87) 0 10 C 8 0.000137( 9) 7 -0.002107( 49) 6 0.000385( 88) 0 11 C 8 0.000059( 10) 7 -0.000842( 50) 6 -0.001001( 89) 0 12 Si 7 -0.000120( 11) 6 0.003211( 51) 1 0.016967( 90) 0 13 C 12 -0.000066( 12) 7 -0.000322( 52) 6 0.001634( 91) 0 14 C 12 0.000188( 13) 7 0.000054( 53) 6 0.000330( 92) 0 15 C 12 0.000083( 14) 7 0.000698( 54) 6 -0.001160( 93) 0 16 C 3 -0.000009( 15) 2 -0.000289( 55) 1 -0.000102( 94) 0 17 H 1 -0.000260( 16) 2 -0.000231( 56) 3 -0.000251( 95) 0 18 H 2 0.000021( 17) 1 0.000057( 57) 6 0.000042( 96) 0 19 H 4 -0.000015( 18) 3 0.000006( 58) 2 0.000026( 97) 0 20 H 5 0.000063( 19) 4 -0.000008( 59) 3 0.000204( 98) 0 21 H 7 -0.000005( 20) 6 0.000148( 60) 1 -0.000279( 99) 0 22 H 9 0.000007( 21) 8 -0.000131( 61) 7 0.000120( 100) 0 23 H 9 -0.000036( 22) 8 0.000307( 62) 7 0.000441( 101) 0 24 H 9 0.000014( 23) 8 -0.000139( 63) 7 0.000294( 102) 0 25 H 10 -0.000034( 24) 8 0.000003( 64) 7 -0.000104( 103) 0 26 H 10 0.000204( 25) 8 -0.000034( 65) 7 -0.000163( 104) 0 27 H 10 0.000044( 26) 8 0.000044( 66) 7 0.000028( 105) 0 28 H 11 -0.000020( 27) 8 0.000033( 67) 7 0.000046( 106) 0 29 H 11 -0.000039( 28) 8 0.000074( 68) 7 -0.000094( 107) 0 30 H 11 0.000088( 29) 8 -0.000063( 69) 7 0.000061( 108) 0 31 H 13 -0.000012( 30) 12 -0.000009( 70) 7 -0.000192( 109) 0 32 H 13 0.000231( 31) 12 -0.000017( 71) 7 -0.000359( 110) 0 33 H 13 -0.000007( 32) 12 -0.000130( 72) 7 -0.000204( 111) 0 34 H 14 0.000046( 33) 12 0.000065( 73) 7 -0.000194( 112) 0 35 H 14 -0.000106( 34) 12 0.000137( 74) 7 0.000003( 113) 0 36 H 14 0.000123( 35) 12 -0.000352( 75) 7 0.000247( 114) 0 37 H 15 -0.000016( 36) 12 -0.000081( 76) 7 -0.000049( 115) 0 38 H 15 -0.000041( 37) 12 0.000150( 77) 7 -0.000041( 116) 0 39 H 15 0.000009( 38) 12 0.000083( 78) 7 -0.000019( 117) 0 40 H 16 -0.000013( 39) 3 -0.000026( 79) 2 0.000018( 118) 0 41 H 16 0.000021( 40) 3 0.000007( 80) 2 0.000079( 119) 0 42 H 16 0.000001( 41) 3 -0.000017( 81) 2 0.000026( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.016966880 RMS 0.001642968 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 61 out of a maximum of 130 on scan point 19 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 58 59 60 61 Trust test= 6.40D-01 RLast= 2.03D-01 DXMaxT set to 2.00D-01 Eigenvalues --- 0.00017 0.00234 0.00370 0.00540 0.00677 Eigenvalues --- 0.01154 0.01662 0.02922 0.03655 0.04196 Eigenvalues --- 0.05670 0.07294 0.07775 0.07863 0.07939 Eigenvalues --- 0.08200 0.08278 0.08315 0.08456 0.08567 Eigenvalues --- 0.09051 0.09255 0.09433 0.09731 0.10068 Eigenvalues --- 0.10582 0.11765 0.13182 0.13971 0.15893 Eigenvalues --- 0.17167 0.17802 0.18317 0.18501 0.18754 Eigenvalues --- 0.18938 0.19593 0.19838 0.20032 0.20179 Eigenvalues --- 0.20676 0.21776 0.22037 0.22673 0.23273 Eigenvalues --- 0.23496 0.24507 0.26844 0.28436 0.29505 Eigenvalues --- 0.30034 0.30204 0.30380 0.30729 0.31226 Eigenvalues --- 0.31714 0.31758 0.31987 0.32404 0.32612 Eigenvalues --- 0.33140 0.33327 0.33395 0.33725 0.33929 Eigenvalues --- 0.34149 0.34266 0.34756 0.35118 0.35168 Eigenvalues --- 0.35598 0.36405 0.36619 0.37416 0.37622 Eigenvalues --- 0.38123 0.38380 0.38413 0.38427 0.38462 Eigenvalues --- 0.38492 0.38517 0.38543 0.38609 0.38641 Eigenvalues --- 0.38705 0.38852 0.39137 0.39289 0.39302 Eigenvalues --- 0.39523 0.40018 0.40203 0.40625 0.40822 Eigenvalues --- 0.41170 0.41247 0.41298 0.41325 0.41612 Eigenvalues --- 0.43192 0.44083 0.46175 0.47276 0.49127 Eigenvalues --- 0.51343 0.51788 0.53965 0.56292 0.58102 Eigenvalues --- 0.61625 0.68824 0.74158 0.79006 0.83876 Eigenvalues --- 1.15724 2.15394 3.50381 24.157651000.00000 RFO step: Lambda=-2.49111611D-04. Quartic linear search produced a step of -0.27522. Maximum step size ( 0.200) exceeded in Quadratic search. -- Step size scaled by 0.289 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.58378 -0.00009 -0.00005 0.00076 0.00071 2.58449 r2 2.53170 0.00006 0.00006 -0.00075 -0.00069 2.53101 r3 2.54432 0.00006 -0.00003 0.00059 0.00056 2.54487 r4 2.57255 0.00020 0.00001 -0.00048 -0.00048 2.57207 r5 2.64542 -0.00007 -0.00011 -0.00071 -0.00082 2.64461 r6 2.89037 0.00048 -0.00003 0.00106 0.00102 2.89139 r7 3.71864 -0.00059 0.00053 -0.00318 -0.00265 3.71599 r8 3.57188 0.00003 -0.00026 0.00072 0.00046 3.57233 r9 3.55366 0.00014 0.00009 0.00007 0.00016 3.55382 r10 3.56638 0.00006 0.00020 -0.00056 -0.00036 3.56601 r11 3.66740 -0.00012 -0.00021 -0.00073 -0.00093 3.66646 r12 3.56771 -0.00007 0.00001 -0.00016 -0.00015 3.56756 r13 3.59194 0.00019 -0.00084 0.00128 0.00045 3.59239 r14 3.55770 0.00008 -0.00001 0.00026 0.00025 3.55795 r15 2.82603 -0.00001 0.00000 0.00001 0.00000 2.82604 r16 2.00887 -0.00026 -0.00015 -0.00030 -0.00045 2.00842 r17 2.01988 0.00002 0.00002 -0.00012 -0.00010 2.01978 r18 2.02071 -0.00001 -0.00002 0.00015 0.00013 2.02084 r19 2.01214 0.00006 0.00011 0.00032 0.00042 2.01256 r20 2.07010 0.00000 -0.00022 -0.00022 -0.00044 2.06966 r21 2.05724 0.00001 0.00002 0.00003 0.00005 2.05729 r22 2.05166 -0.00004 0.00008 0.00000 0.00008 2.05173 r23 2.05761 0.00001 -0.00001 -0.00002 -0.00003 2.05758 r24 2.05903 -0.00003 -0.00002 -0.00006 -0.00008 2.05895 r25 2.04922 0.00020 0.00004 0.00064 0.00069 2.04991 r26 2.04935 0.00004 0.00000 -0.00045 -0.00045 2.04890 r27 2.05658 -0.00002 -0.00003 -0.00002 -0.00005 2.05653 r28 2.05633 -0.00004 -0.00002 -0.00028 -0.00031 2.05603 r29 2.05029 0.00009 0.00000 0.00029 0.00029 2.05058 r30 2.05403 -0.00001 -0.00001 -0.00007 -0.00008 2.05395 r31 2.04760 0.00023 -0.00003 0.00057 0.00054 2.04814 r32 2.05584 -0.00001 0.00003 -0.00031 -0.00028 2.05555 r33 2.05516 0.00005 0.00023 -0.00051 -0.00028 2.05487 r34 2.05683 -0.00011 0.00013 -0.00029 -0.00016 2.05667 r35 2.05402 0.00012 -0.00050 0.00105 0.00055 2.05457 r36 2.05701 -0.00002 -0.00006 -0.00017 -0.00023 2.05678 r37 2.05275 -0.00004 0.00015 0.00041 0.00057 2.05332 r38 2.05647 0.00001 -0.00004 0.00005 0.00001 2.05648 r39 2.03999 -0.00001 -0.00002 -0.00015 -0.00017 2.03982 r40 2.03680 0.00002 0.00002 -0.00019 -0.00016 2.03663 r41 2.03851 0.00000 0.00001 0.00036 0.00037 2.03888 a1 2.12140 -0.00029 0.00004 0.00041 0.00045 2.12185 a2 2.08177 -0.00010 0.00004 0.00020 0.00024 2.08200 a3 2.11824 0.00013 -0.00010 -0.00049 -0.00059 2.11765 a4 2.11648 -0.00088 -0.00007 -0.00054 -0.00061 2.11587 a5 2.15274 0.00159 0.00084 0.00384 0.00467 2.15741 a6 1.92104 0.00218 -0.00122 0.00118 -0.00004 1.92100 a7 1.90847 0.00001 -0.00064 -0.00013 -0.00077 1.90770 a8 2.00808 -0.00211 0.00011 -0.00422 -0.00411 2.00397 a9 1.90407 -0.00084 -0.00017 -0.00212 -0.00229 1.90178 a10 2.04148 0.00321 0.00049 -0.00036 0.00012 2.04161 a11 1.89388 -0.00032 0.00066 0.00386 0.00452 1.89840 a12 1.94994 0.00005 0.00112 -0.00339 -0.00227 1.94768 a13 1.91529 0.00070 -0.00040 0.00050 0.00009 1.91538 a14 2.11102 -0.00029 -0.00037 0.00227 0.00189 2.11291 a15 2.05348 -0.00023 0.00014 -0.00067 -0.00053 2.05294 a16 2.12041 0.00006 0.00004 -0.00049 -0.00045 2.11996 a17 2.03742 0.00001 0.00006 -0.00036 -0.00030 2.03712 a18 2.05766 -0.00001 0.00016 0.00062 0.00077 2.05843 a19 1.84141 0.00015 0.00044 0.00041 0.00085 1.84226 a20 1.90761 -0.00013 -0.00023 -0.00116 -0.00140 1.90621 a21 2.02639 0.00031 -0.00044 0.00004 -0.00040 2.02599 a22 1.92170 -0.00014 0.00042 0.00125 0.00166 1.92336 a23 1.86345 0.00000 -0.00003 0.00083 0.00081 1.86426 a24 1.97563 -0.00003 -0.00007 -0.00130 -0.00137 1.97426 a25 1.99437 0.00004 0.00004 0.00081 0.00085 1.99522 a26 1.89807 0.00003 -0.00001 0.00215 0.00215 1.90022 a27 1.94369 0.00007 0.00044 0.00094 0.00138 1.94506 a28 2.00036 -0.00006 -0.00035 -0.00314 -0.00349 1.99687 a29 1.90448 -0.00001 -0.00050 -0.00034 -0.00084 1.90364 a30 1.97376 -0.00002 0.00033 -0.00180 -0.00147 1.97229 a31 1.96555 -0.00013 0.00012 0.00179 0.00191 1.96745 a32 1.89049 0.00007 -0.00212 0.00401 0.00189 1.89238 a33 1.96418 0.00014 -0.00261 0.00396 0.00135 1.96553 a34 1.99876 -0.00035 0.00530 -0.00922 -0.00392 1.99485 a35 1.95559 -0.00008 0.00047 0.00123 0.00170 1.95729 a36 1.96944 0.00015 -0.00067 -0.00168 -0.00236 1.96709 a37 1.91786 0.00008 0.00035 0.00037 0.00073 1.91859 a38 1.90323 -0.00003 -0.00003 -0.00038 -0.00041 1.90282 a39 1.89944 0.00001 0.00001 -0.00023 -0.00022 1.89922 a40 1.90123 -0.00002 0.00000 0.00047 0.00048 1.90170 d1 0.00917 -0.00140 0.00004 0.00002 0.00006 0.00923 d2 -0.01337 -0.00058 -0.00005 -0.00045 -0.00050 -0.01388 d3 0.02183 -0.00122 0.00019 0.00033 0.00052 0.02235 d4 3.22415 -0.00040 0.00171 0.00134 0.00305 3.22720 d6 4.77687 0.00007 -0.00428 0.00211 -0.00217 4.77470 d7 2.71372 0.00038 -0.00482 0.00442 -0.00040 2.71332 d8 0.62776 -0.00100 -0.00534 -0.00195 -0.00729 0.62047 d10 2.95592 0.00163 0.00694 0.01063 0.01758 2.97350 d11 0.93783 0.00033 0.00904 0.00157 0.01062 0.94844 d12 5.11506 -0.00116 0.00675 0.00179 0.00854 5.12359 d13 3.16415 -0.00010 -0.00042 -0.00690 -0.00732 3.15683 d14 3.15850 -0.00025 -0.00049 -0.00163 -0.00212 3.15637 d15 3.15093 0.00004 0.00017 0.00122 0.00139 3.15232 d16 3.11939 0.00003 -0.00032 -0.00080 -0.00112 3.11827 d17 3.11799 0.00020 -0.00052 -0.00036 -0.00087 3.11712 d18 8.08279 -0.00028 0.00155 -0.00555 -0.00399 8.07880 d19 3.05917 0.00012 0.00595 0.02568 0.03163 3.09080 d20 0.94441 0.00044 0.00659 0.02810 0.03469 0.97910 d21 5.10223 0.00029 0.00615 0.02579 0.03195 5.13418 d22 3.15913 -0.00010 0.00074 -0.00680 -0.00605 3.15308 d23 1.10845 -0.00016 0.00077 -0.00656 -0.00579 1.10265 d24 5.21793 0.00003 0.00075 -0.00572 -0.00497 5.21296 d25 3.00041 0.00005 -0.00143 0.02493 0.02349 3.02391 d26 0.94731 -0.00009 -0.00173 0.02230 0.02057 0.96788 d27 5.09152 0.00006 -0.00177 0.02473 0.02296 5.11448 d28 3.78397 -0.00019 -0.00085 0.00393 0.00308 3.78705 d29 1.70440 -0.00036 -0.00092 0.00487 0.00395 1.70835 d30 5.85357 -0.00020 -0.00133 0.00485 0.00351 5.85709 d31 2.59895 -0.00019 0.02850 -0.04829 -0.01979 2.57917 d32 0.54164 0.00000 0.03116 -0.05397 -0.02281 0.51883 d33 4.65919 0.00025 0.03001 -0.05026 -0.02024 4.63894 d34 1.07090 -0.00005 -0.00213 -0.00253 -0.00466 1.06623 d35 -1.04894 -0.00004 -0.00185 -0.00252 -0.00437 -1.05332 d36 3.14654 -0.00002 -0.00156 -0.00111 -0.00267 3.14387 d37 -4.48682 0.00002 0.00009 0.09529 0.09538 -4.39143 d38 -0.29902 0.00008 0.00013 0.09816 0.09829 -0.20073 d39 -2.38023 0.00003 -0.00002 0.09660 0.09659 -2.28365 d5 10.04791 0.00055 0.00182 -0.00028 0.00154 10.04945 d9 6.02139 0.01697 0.00000 0.00000 0.00000 6.02139 Item Value Threshold Converged? Maximum Force 0.003211 0.002500 NO RMS Force 0.000550 0.001667 YES Maximum Displacement 0.098290 0.010000 NO RMS Displacement 0.017106 0.006667 NO Predicted change in Energy=-7.839531D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.367653( 1) 3 3 N 2 1.339354( 2) 1 121.573( 42) 4 4 C 3 1.346689( 3) 2 119.290( 43) 1 0.529( 82) 0 5 5 C 4 1.361081( 4) 3 121.333( 44) 2 -0.795( 83) 0 6 6 C 1 1.399465( 5) 2 121.231( 45) 3 1.281( 84) 0 7 7 C 6 1.530059( 6) 1 123.611( 46) 2 184.905( 85) 0 8 8 Si 7 1.966419( 7) 6 110.065( 47) 1 575.791( 86) 0 9 9 C 8 1.890398( 8) 7 109.303( 48) 6 273.570( 87) 0 10 10 C 8 1.880601( 9) 7 114.819( 49) 6 155.462( 88) 0 11 11 C 8 1.887054( 10) 7 108.964( 50) 6 35.550( 89) 0 12 12 Si 7 1.940208( 11) 6 116.975( 51) 1 345.000( 90) 0 13 13 C 12 1.887871( 12) 7 108.771( 52) 6 170.369( 91) 0 14 14 C 12 1.901010( 13) 7 111.594( 53) 6 54.342( 92) 0 15 15 C 12 1.882785( 14) 7 109.743( 54) 6 293.560( 93) 0 16 16 C 3 1.495474( 15) 2 121.061( 55) 1 180.873( 94) 0 17 17 H 1 1.062811( 16) 2 117.625( 56) 3 180.847( 95) 0 18 18 H 2 1.068824( 17) 1 121.465( 57) 6 180.614( 96) 0 19 19 H 4 1.069384( 18) 3 116.718( 58) 2 178.664( 97) 0 20 20 H 5 1.065002( 19) 4 117.939( 59) 3 178.598( 98) 0 21 21 H 7 1.095218( 20) 6 105.554( 60) 1 462.881( 99) 0 22 22 H 9 1.088671( 21) 8 109.218( 61) 7 177.090(100) 0 23 23 H 9 1.085731( 22) 8 116.081( 62) 7 56.098(101) 0 24 24 H 9 1.088824( 23) 8 110.200( 63) 7 294.167(102) 0 25 25 H 10 1.089548( 24) 8 106.814( 64) 7 180.658(103) 0 26 26 H 10 1.084765( 25) 8 113.117( 65) 7 63.177(104) 0 27 27 H 10 1.084229( 26) 8 114.318( 66) 7 298.681(105) 0 28 28 H 11 1.088268( 27) 8 108.875( 67) 7 173.257(106) 0 29 29 H 11 1.088002( 28) 8 111.444( 68) 7 55.455(107) 0 30 30 H 11 1.085119( 29) 8 114.412( 69) 7 293.038(108) 0 31 31 H 13 1.086903( 30) 12 109.070( 70) 7 216.982(109) 0 32 32 H 13 1.083828( 31) 12 113.004( 71) 7 97.881(110) 0 33 33 H 13 1.087753( 32) 12 112.727( 72) 7 335.586(111) 0 34 34 H 14 1.087393( 33) 12 108.425( 73) 7 147.775(112) 0 35 35 H 14 1.088341( 34) 12 112.617( 74) 7 29.727(113) 0 36 36 H 14 1.087231( 35) 12 114.296( 75) 7 265.792(114) 0 37 37 H 15 1.088399( 36) 12 112.144( 76) 7 61.091(115) 0 38 38 H 15 1.086568( 37) 12 112.706( 77) 7 -60.351(116) 0 39 39 H 15 1.088245( 38) 12 109.927( 78) 7 180.131(117) 0 40 40 H 16 1.079426( 39) 3 109.023( 79) 2 -251.611(118) 0 41 41 H 16 1.077740( 40) 3 108.817( 80) 2 -11.501(119) 0 42 42 H 16 1.078927( 41) 3 108.960( 81) 2 -130.843(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.367653 3 7 0 1.141094 0.000000 2.068919 4 6 0 2.317345 0.010838 1.413261 5 6 0 2.369597 0.005651 0.053193 6 6 0 1.196367 -0.026743 -0.725598 7 6 0 1.264749 0.080707 -2.250346 8 14 0 2.716399 -1.051161 -2.942006 9 6 0 4.336598 -0.077710 -2.911170 10 6 0 2.502807 -1.606319 -4.726057 11 6 0 2.830615 -2.613252 -1.889484 12 14 0 -0.390534 -0.186538 -3.226576 13 6 0 -0.113093 0.285032 -5.033425 14 6 0 -1.764669 0.969987 -2.603648 15 6 0 -0.961666 -1.970235 -3.033925 16 6 0 1.127801 -0.019518 3.564206 17 1 0 -0.941550 0.013919 -0.492805 18 1 0 -0.911603 0.010600 1.925553 19 1 0 3.202158 0.032668 2.013438 20 1 0 3.328318 0.037818 -0.409461 21 1 0 1.580815 1.108472 -2.458438 22 1 0 5.148081 -0.721849 -3.245516 23 1 0 4.630811 0.329059 -1.948471 24 1 0 4.287553 0.756174 -3.609576 25 1 0 3.364187 -2.228127 -4.967916 26 1 0 2.498424 -0.781866 -5.431019 27 1 0 1.619195 -2.209108 -4.903334 28 1 0 3.550638 -3.291558 -2.343131 29 1 0 1.878415 -3.138301 -1.852256 30 1 0 3.152592 -2.442783 -0.867352 31 1 0 -1.009375 0.765882 -5.416599 32 1 0 0.087828 -0.570097 -5.668301 33 1 0 0.704716 0.990477 -5.162819 34 1 0 -2.409787 1.220229 -3.442472 35 1 0 -1.376497 1.908573 -2.212668 36 1 0 -2.411326 0.530162 -1.848359 37 1 0 -1.157577 -2.228336 -1.994880 38 1 0 -0.239196 -2.685666 -3.417103 39 1 0 -1.888932 -2.124067 -3.582368 40 1 0 1.454308 -0.989830 3.906331 41 1 0 0.123504 0.171459 3.905439 42 1 0 1.785809 0.752991 3.930729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367653 0.000000 3 N 2.362736 1.339354 0.000000 4 C 2.714316 2.317819 1.346689 0.000000 5 C 2.370201 2.709766 2.360594 1.361081 0.000000 6 C 1.399465 2.411163 2.795191 2.415103 1.408557 7 C 2.582666 3.833539 4.321789 3.812461 2.555898 8 Si 4.139947 5.201627 5.356855 4.500604 3.195049 9 C 5.223700 6.092656 5.917650 4.773461 3.558580 10 C 5.583898 6.780679 7.113805 6.351442 5.045535 11 C 4.290876 5.044840 5.035129 4.249402 3.293202 12 Si 3.255473 4.614569 5.515700 5.375840 4.290937 13 C 5.042758 6.408419 7.217862 6.895069 5.667053 14 C 3.291492 4.452659 5.587238 5.806752 5.008085 15 C 3.743171 4.917369 5.860243 5.869755 4.952952 16 C 3.738433 2.469243 1.495474 2.458150 3.724232 17 H 1.062811 2.085189 3.301519 3.775380 3.355872 18 H 2.130466 1.068824 2.057725 3.269334 3.777834 19 H 3.782699 3.266790 2.062069 1.069384 2.129894 20 H 3.353623 3.773230 3.305714 2.084493 1.065002 21 H 3.125957 4.285634 4.681776 4.091129 2.854240 22 H 6.128391 6.950189 6.694791 5.500373 4.373866 23 H 5.034802 5.705205 5.331588 4.093242 3.037160 24 H 5.655435 6.612694 6.535848 5.446663 4.202108 25 H 6.400195 7.511440 7.708679 6.843117 5.584846 26 H 6.029047 7.285285 7.661771 6.892412 5.541964 27 H 5.616461 6.843043 7.329465 6.731638 5.480458 28 H 5.378815 6.100107 6.008863 5.151437 4.243679 29 H 4.099784 4.872904 5.076238 4.557778 3.708966 30 H 4.081462 4.571792 4.316828 3.452404 2.730442 31 H 5.562819 6.901557 7.825859 7.634405 6.474104 32 H 5.697575 7.059559 7.829365 7.446929 6.186554 33 H 5.303995 6.642645 7.312284 6.841425 5.563137 34 H 4.375688 5.516642 6.668819 6.883789 6.044617 35 H 3.230061 4.284401 5.320987 5.513006 4.773726 36 H 3.084153 4.054418 5.314681 5.767859 5.171870 37 H 3.207025 4.196677 5.173377 5.357649 4.650404 38 H 4.352770 5.492168 6.262144 6.094215 5.108027 39 H 4.573083 5.708102 6.754981 6.870727 5.990666 40 H 4.284180 3.088634 2.110438 2.821625 4.083553 41 H 3.911151 2.546568 2.106583 3.324107 4.462312 42 H 4.382549 3.213327 2.109263 2.677866 3.991818 6 7 8 9 10 6 C 0.000000 7 C 1.530059 0.000000 8 Si 2.876177 1.966419 0.000000 9 C 3.826274 3.146115 1.890398 0.000000 10 C 4.495055 3.241602 1.880601 2.998875 0.000000 11 C 3.273442 3.136809 1.887054 3.121025 3.027790 12 Si 2.966257 1.940208 3.237527 4.738892 3.554665 13 C 4.513233 3.112190 3.763705 4.943208 3.242626 14 C 3.645310 3.176951 4.927423 6.198202 5.417871 15 C 3.709803 3.126865 3.792269 5.627461 3.872766 16 C 4.290358 5.817029 6.776336 7.227051 8.552020 17 H 2.150938 2.821554 4.529191 5.806525 5.692907 18 H 3.387260 4.709518 6.163024 7.137598 7.649610 19 H 3.395444 4.683558 5.095789 5.054790 6.971095 20 H 2.156229 2.765684 2.823845 2.699727 4.692297 21 H 2.106953 1.095218 2.487450 3.034195 3.655442 22 H 4.738059 4.088364 2.472578 1.088671 3.157810 23 H 3.662979 3.388684 2.560682 1.085731 3.998634 24 H 4.299502 3.382470 2.486089 1.088824 3.164367 25 H 5.248123 4.138059 2.430882 3.130508 1.089548 26 H 4.940299 3.518901 2.513011 3.197555 1.084765 27 H 4.732334 3.522390 2.528143 3.986961 1.084229 28 H 4.337974 4.075054 2.464545 3.356966 3.101018 29 H 3.378808 3.301072 2.499184 4.065856 3.315956 30 H 3.111939 3.441602 2.535954 3.342549 4.001436 31 H 5.243953 3.958063 4.827696 5.963912 4.294137 32 H 5.094547 3.673024 3.817525 5.088837 2.791721 33 H 4.578798 3.102228 3.625902 4.404715 3.188612 34 H 4.684090 4.027641 5.629162 6.890620 5.811243 35 H 3.546330 3.212273 5.103308 6.088734 5.806943 36 H 3.819187 3.725203 5.476332 6.858102 6.082302 37 H 3.463978 3.356278 4.158181 5.970824 4.609191 38 H 4.046593 3.357974 3.410698 5.291058 3.224427 39 H 4.698827 4.071980 4.771820 6.587512 4.567654 40 H 4.738020 6.251932 6.963932 7.457740 8.717656 41 H 4.757817 6.261339 7.423301 8.017382 9.128214 42 H 4.757815 6.239324 7.166271 7.349026 9.001132 11 12 13 14 15 11 C 0.000000 12 Si 4.248829 0.000000 13 C 5.191323 1.887871 0.000000 14 C 5.870798 1.901010 3.016734 0.000000 15 C 4.013055 1.882785 3.131183 3.078125 0.000000 16 C 6.274534 6.960457 8.692056 6.883890 7.190724 17 H 4.804370 2.795944 4.623535 2.459116 3.224060 18 H 5.953428 5.182163 7.010015 4.707634 5.340659 19 H 4.729877 6.357140 7.791846 6.845833 6.842874 20 H 3.076743 4.670795 5.769356 5.623337 5.415168 21 H 3.966981 2.480585 3.190288 3.351497 4.034084 22 H 3.284337 5.564456 5.647157 7.145657 6.239571 23 H 3.449837 5.207043 5.658932 6.460822 6.143351 24 H 4.053938 4.787472 4.649194 6.138974 5.942977 25 H 3.147977 4.615006 4.290890 6.490213 4.745506 26 H 4.000849 3.682399 2.848925 5.407123 4.373843 27 H 3.273250 3.307766 3.039487 5.181287 3.195715 28 H 1.088268 5.094552 5.783823 6.817707 4.752261 29 H 1.088002 3.968600 5.079878 5.542084 3.290408 30 H 1.085119 4.817709 5.954985 6.232270 4.673806 31 H 6.213260 2.467036 1.086903 2.919729 3.628463 32 H 5.096746 2.517532 1.083828 3.898166 3.162555 33 H 5.312347 2.516739 1.087753 3.556352 4.009343 34 H 6.676014 2.470423 2.946274 1.087393 3.527467 35 H 6.184750 2.527770 3.491238 1.088341 3.986439 36 H 6.112339 2.548871 3.935303 1.087231 3.123950 37 H 4.008110 2.504868 4.079304 3.311862 1.088399 38 H 3.429665 2.510944 3.384294 4.043832 1.086568 39 H 5.037786 2.475036 3.326099 3.247538 1.088245 40 H 6.174237 7.411280 9.165220 7.522136 7.413857 41 H 6.975973 7.159471 8.942716 6.824299 7.342971 42 H 6.804270 7.539641 9.175014 7.439830 7.966868 16 17 18 19 20 16 C 0.000000 17 H 4.554412 0.000000 18 H 2.616344 2.418546 0.000000 19 H 2.590475 4.842718 4.114758 0.000000 20 H 4.542642 4.270748 4.840450 2.426187 0.000000 21 H 6.144089 3.379954 5.161090 4.876862 2.897995 22 H 7.939033 6.723271 7.999763 5.657960 3.454249 23 H 6.540810 5.767970 6.769626 4.222040 2.037121 24 H 7.877111 6.132595 7.630515 5.772333 3.417148 25 H 9.092661 6.602481 8.415117 7.340078 5.090707 26 H 9.130929 6.070638 8.147112 7.521878 5.155255 27 H 8.759853 5.563455 7.613524 7.441309 5.307040 28 H 7.174470 5.876192 7.002678 5.491048 3.856585 29 H 6.295101 4.442612 5.654345 5.172130 3.777778 30 H 5.441572 4.789329 5.507912 3.798588 2.528622 31 H 9.264946 4.981344 7.381545 8.572051 6.664614 32 H 9.307195 5.309091 7.681321 8.310926 6.206910 33 H 8.795457 5.047067 7.336052 7.658543 5.512282 34 H 7.946386 3.508767 5.702934 7.916514 6.597204 35 H 6.584931 2.595539 4.576386 6.507156 5.374622 36 H 6.490257 2.065013 4.094085 6.831704 5.937705 37 H 6.403536 2.707509 4.521408 6.339246 5.269939 38 H 7.597086 4.041359 6.022122 6.980189 5.402817 39 H 8.037620 3.874780 5.987417 7.866622 6.477714 40 H 1.079426 5.108820 3.243743 2.771917 4.816019 41 H 1.077740 4.528102 2.239926 3.616219 5.376528 42 H 1.078927 5.249035 3.442079 2.490164 4.661336 21 22 23 24 25 21 H 0.000000 22 H 4.085946 0.000000 23 H 3.189048 1.747656 0.000000 24 H 2.962374 1.748599 1.749150 0.000000 25 H 4.539911 2.901347 4.154586 3.406427 0.000000 26 H 3.640278 3.435216 4.231947 2.980638 1.748051 27 H 4.121327 4.172930 4.923753 4.193667 1.746291 28 H 4.822216 3.157455 3.798867 4.304771 2.838158 29 H 4.300129 4.297805 4.428038 4.905003 3.569771 30 H 4.196839 3.549543 3.322207 4.363629 4.111626 31 H 3.946792 6.696357 6.635542 5.596684 5.319159 32 H 3.917885 5.612404 5.940060 4.861588 3.738199 33 H 2.845197 5.133381 5.117004 3.912056 4.179735 34 H 4.111656 7.805884 7.252327 6.715477 6.896152 35 H 3.073476 7.110275 6.217107 5.946498 6.868607 36 H 4.079685 7.788723 7.045719 6.930219 7.120136 37 H 4.341424 6.602644 6.328337 6.415916 5.411588 38 H 4.315897 5.736617 5.912902 5.689882 3.949523 39 H 4.873569 7.183261 7.155033 6.815093 5.433768 40 H 6.702922 8.053862 6.790313 8.219773 9.161510 41 H 6.595505 8.785245 7.389784 8.611425 9.746613 42 H 6.402331 8.060925 6.545131 7.944491 9.516524 26 27 28 29 30 26 H 0.000000 27 H 1.757417 0.000000 28 H 4.115916 3.384791 0.000000 29 H 4.329520 3.199949 1.749507 0.000000 30 H 4.900371 4.323779 1.748365 1.754226 0.000000 31 H 3.834108 4.002922 6.833940 6.023829 6.950766 32 H 2.431486 2.369940 5.518529 4.935998 5.995736 33 H 2.535847 3.337806 5.863935 5.420720 6.019170 34 H 5.661558 5.488822 7.555888 6.317773 7.140656 35 H 5.710626 5.759266 7.164848 6.016252 6.423148 36 H 6.217919 5.751658 7.098969 5.644424 6.384197 37 H 5.221654 4.021186 4.839319 3.172637 4.460366 38 H 3.895494 2.426851 3.985394 2.671686 4.250230 39 H 4.946505 3.749552 5.699796 4.267888 5.734968 40 H 9.397847 8.895169 6.982000 6.160935 5.270986 41 H 9.680833 9.246549 7.923532 6.869154 6.228095 42 H 9.513461 9.318931 7.670353 6.970915 5.924749 31 32 33 34 35 31 H 0.000000 32 H 1.747011 0.000000 33 H 1.747270 1.752557 0.000000 34 H 2.462673 3.794425 3.565460 0.000000 35 H 3.421358 4.497716 3.725283 1.747548 0.000000 36 H 3.841011 4.695561 4.572444 1.737064 1.761706 37 H 4.549226 4.218389 4.885153 3.944129 4.148418 38 H 4.062553 3.106520 4.177621 4.468571 4.883763 39 H 3.534096 3.267035 4.350313 3.387503 4.289622 40 H 9.801493 9.680755 9.313054 8.591886 7.338688 41 H 9.409417 9.602483 9.123700 7.842785 6.534432 42 H 9.756318 9.837432 9.160664 8.496201 7.005489 36 37 38 39 40 36 H 0.000000 37 H 3.033590 0.000000 38 H 4.185768 1.753651 0.000000 39 H 3.213194 1.750962 1.750524 0.000000 40 H 7.097180 6.571159 7.705615 8.279152 0.000000 41 H 6.297637 6.497226 7.868566 8.086197 1.766247 42 H 7.145870 7.257043 8.361558 8.844649 1.774236 41 42 41 H 0.000000 42 H 1.761271 0.000000 Interatomic angles: C1-C2-N3=121.573 C2-N3-C4=119.29 N3-C4-C5=121.3326 C2-C1-C6=121.2305 C1-C6-C7=123.6107 C6-C7-Si8=110.065 C7-Si8-C9=109.3031 C7-Si8-C10=114.8189 C9-Si8-C10=105.3568 C7-Si8-C11=108.9641 C9-Si8-C11=111.4257 C10-Si8-C11=106.9557 C6-C7-Si12=116.9754 Si8-C7-Si12=111.9346 C7-Si12-C13=108.7705 C7-Si12-C14=111.5936 C13-Si12-C14=105.5383 C7-Si12-C15=109.7432 C13-Si12-C15=112.2813 C14-Si12-C15=108.8781 C2-N3-C16=121.0607 C4-N3-C16=119.6483 C2-C1-H17=117.6249 C6-C1-H17=121.1432 C1-C2-H18=121.4649 N3-C2-H18=116.9589 N3-C4-H19=116.7183 C5-C4-H19=121.9468 C4-C5-H20=117.9394 C6-C7-H21=105.5536 Si8-C7-H21=105.0866 Si12-C7-H21=106.2521 Si8-C9-H22=109.2177 Si8-C9-H23=116.0807 H22-C9-H23=106.9775 Si8-C9-H24=110.2004 H22-C9-H24=106.8413 H23-C9-H24=107.099 Si8-C10-H25=106.814 Si8-C10-H26=113.1168 H25-C10-H26=107.0188 Si8-C10-H27=114.3175 H25-C10-H27=106.9009 H26-C10-H27=108.2398 Si8-C11-H28=108.8746 Si8-C11-H29=111.444 H28-C11-H29=107.0087 Si8-C11-H30=114.4123 H28-C11-H30=107.1128 H29-C11-H30=107.6538 Si12-C13-H31=109.0703 Si12-C13-H32=113.0039 H31-C13-H32=107.1824 Si12-C13-H33=112.7267 H31-C13-H33=106.9254 H32-C13-H33=107.6157 Si12-C14-H34=108.4255 Si12-C14-H35=112.6169 H34-C14-H35=106.8734 Si12-C14-H36=114.2964 H34-C14-H36=106.029 H35-C14-H36=108.1463 Si12-C15-H37=112.1444 Si12-C15-H38=112.7058 H37-C15-H38=107.4698 Si12-C15-H39=109.9271 H37-C15-H39=107.1109 H38-C15-H39=107.2027 N3-C16-H40=109.0234 N3-C16-H41=108.8172 H40-C16-H41=109.9259 N3-C16-H42=108.9596 H40-C16-H42=110.5775 H41-C16-H42=109.5043 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.612929 1.222498 0.037082 2 6 0 2.971218 1.213322 0.196586 3 7 0 3.692505 0.101453 0.003295 4 6 0 3.068168 -1.032801 -0.367165 5 6 0 1.717953 -1.075630 -0.533383 6 6 0 0.915255 0.060102 -0.310177 7 6 0 -0.585234 0.029981 -0.608012 8 14 0 -1.370490 -1.647720 0.051910 9 6 0 -1.192892 -2.984423 -1.272963 10 6 0 -3.210691 -1.562830 0.430213 11 6 0 -0.501981 -2.143550 1.652165 12 14 0 -1.621461 1.577935 -0.065353 13 6 0 -3.355779 1.434963 -0.797307 14 6 0 -0.899950 3.186853 -0.775733 15 6 0 -1.647279 1.699226 1.813344 16 6 0 5.175025 0.099596 0.199695 17 1 0 1.104614 2.142726 0.193171 18 1 0 3.506684 2.096640 0.471194 19 1 0 3.685989 -1.890049 -0.531498 20 1 0 1.283014 -1.994956 -0.849446 21 1 0 -0.667063 -0.026622 -1.698701 22 1 0 -1.581228 -3.925383 -0.886963 23 1 0 -0.183697 -3.177929 -1.623523 24 1 0 -1.791873 -2.730391 -2.146020 25 1 0 -3.503525 -2.547421 0.793456 26 1 0 -3.816295 -1.354370 -0.445288 27 1 0 -3.475163 -0.850147 1.203318 28 1 0 -1.014712 -3.003236 2.079218 29 1 0 -0.545984 -1.346949 2.391921 30 1 0 0.539723 -2.421566 1.529513 31 1 0 -3.700636 2.423507 -1.089221 32 1 0 -4.080085 1.037377 -0.095888 33 1 0 -3.385529 0.813022 -1.689221 34 1 0 -1.718342 3.878963 -0.959150 35 1 0 -0.395476 3.034691 -1.728014 36 1 0 -0.214380 3.702799 -0.108000 37 1 0 -0.649233 1.819892 2.230425 38 1 0 -2.094231 0.827710 2.283794 39 1 0 -2.229794 2.565380 2.121126 40 1 0 5.410542 -0.454265 1.095759 41 1 0 5.513994 1.117948 0.297589 42 1 0 5.642018 -0.354396 -0.660475 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5698269 0.3054386 0.2299997 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1424.4041307743 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65815268 A.U. after 11 cycles Convg = 0.5718D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000443368 -0.008170465 -0.000686755 2 6 -0.000047696 -0.000036151 0.000080600 3 7 -0.000021829 -0.000041893 -0.000004906 4 6 -0.000006857 0.000047296 -0.000060285 5 6 -0.000027386 0.000029196 0.000098905 6 6 0.000580006 0.016182406 0.001073536 7 6 0.000802807 -0.012916019 -0.000872263 8 14 0.000074710 0.000239489 0.000077971 9 6 -0.000049643 -0.000044842 -0.000109686 10 6 0.000310067 -0.000090950 0.000040135 11 6 0.000140652 -0.000066029 -0.000074560 12 14 -0.001109927 0.005063307 0.000294555 13 6 -0.000059878 0.000134199 -0.000025539 14 6 0.000067429 0.000094101 0.000052055 15 6 0.000140691 -0.000167594 -0.000186042 16 6 -0.000022833 0.000038015 0.000012900 17 1 -0.000287196 0.000018645 -0.000224580 18 1 -0.000008798 0.000021943 -0.000011077 19 1 0.000000371 -0.000038961 -0.000006733 20 1 -0.000169954 -0.000127930 0.000201591 21 1 0.000259198 0.000066899 0.000079178 22 1 -0.000010143 0.000004024 -0.000069810 23 1 0.000191267 -0.000107275 -0.000122507 24 1 -0.000089113 0.000084787 0.000089346 25 1 0.000034888 -0.000001373 -0.000026884 26 1 0.000069010 -0.000169527 0.000161756 27 1 -0.000049246 -0.000088265 0.000053403 28 1 -0.000030086 -0.000036828 -0.000040084 29 1 -0.000070692 0.000007260 -0.000027283 30 1 0.000031888 -0.000126194 -0.000126733 31 1 -0.000080949 -0.000075549 -0.000067105 32 1 0.000021840 0.000164754 0.000109970 33 1 -0.000106079 0.000147988 0.000014075 34 1 -0.000014211 0.000138676 -0.000038371 35 1 -0.000091934 -0.000036061 -0.000062557 36 1 0.000242980 -0.000116355 0.000251104 37 1 -0.000003212 -0.000080651 0.000033676 38 1 -0.000157410 0.000033268 0.000105099 39 1 -0.000010355 0.000036858 0.000015606 40 1 0.000006127 0.000004565 0.000006377 41 1 0.000001722 -0.000025954 0.000003331 42 1 -0.000006859 0.000007188 -0.000011411 ------------------------------------------------------------------- Cartesian Forces: Max 0.016182406 RMS 0.002045432 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000309( 1) 3 N 2 -0.000085( 2) 1 0.000883( 42) 4 C 3 -0.000292( 3) 2 -0.000004( 43) 1 -0.000617( 82) 0 5 C 4 -0.000307( 4) 3 -0.000266( 44) 2 -0.000196( 83) 0 6 C 1 0.000414( 5) 2 0.001830( 45) 3 -0.000674( 84) 0 7 C 6 -0.000065( 6) 1 -0.002517( 46) 2 -0.000356( 85) 0 8 Si 7 0.000698( 7) 6 0.000237( 47) 1 -0.000178( 86) 0 9 C 8 0.000000( 8) 7 0.000751( 48) 6 -0.000590( 87) 0 10 C 8 -0.000155( 9) 7 0.001772( 49) 6 -0.000636( 88) 0 11 C 8 0.000038( 10) 7 0.001070( 50) 6 0.000918( 89) 0 12 Si 7 0.000006( 11) 6 -0.002320( 51) 1 0.017523( 90) 0 13 C 12 0.000030( 12) 7 0.000471( 52) 6 -0.001694( 91) 0 14 C 12 -0.000032( 13) 7 -0.001292( 53) 6 -0.000380( 92) 0 15 C 12 0.000175( 14) 7 0.000222( 54) 6 -0.000133( 93) 0 16 C 3 0.000011( 15) 2 -0.000043( 55) 1 -0.000031( 94) 0 17 H 1 0.000359( 16) 2 0.000132( 56) 3 0.000026( 95) 0 18 H 2 0.000002( 17) 1 -0.000029( 57) 6 -0.000038( 96) 0 19 H 4 -0.000004( 18) 3 0.000012( 58) 2 0.000070( 97) 0 20 H 5 -0.000244( 19) 4 -0.000212( 59) 3 0.000218( 98) 0 21 H 7 0.000123( 20) 6 -0.000205( 60) 1 0.000459( 99) 0 22 H 9 0.000011( 21) 8 -0.000025( 61) 7 0.000133( 100) 0 23 H 9 -0.000097( 22) 8 0.000341( 62) 7 0.000297( 101) 0 24 H 9 0.000012( 23) 8 -0.000077( 63) 7 0.000284( 102) 0 25 H 10 0.000034( 24) 8 0.000026( 64) 7 -0.000048( 103) 0 26 H 10 -0.000234( 25) 8 -0.000043( 65) 7 0.000124( 104) 0 27 H 10 0.000080( 26) 8 -0.000117( 66) 7 -0.000108( 105) 0 28 H 11 0.000020( 27) 8 0.000000( 67) 7 -0.000115( 106) 0 29 H 11 0.000057( 28) 8 -0.000103( 68) 7 0.000000( 107) 0 30 H 11 -0.000130( 29) 8 0.000201( 69) 7 -0.000151( 108) 0 31 H 13 0.000057( 30) 12 0.000032( 70) 7 -0.000224( 109) 0 32 H 13 -0.000190( 31) 12 0.000030( 71) 7 -0.000108( 110) 0 33 H 13 0.000015( 32) 12 0.000005( 72) 7 -0.000345( 111) 0 34 H 14 0.000070( 33) 12 0.000130( 73) 7 -0.000214( 112) 0 35 H 14 -0.000086( 34) 12 0.000128( 74) 7 0.000092( 113) 0 36 H 14 0.000077( 35) 12 -0.000441( 75) 7 0.000541( 114) 0 37 H 15 0.000052( 36) 12 0.000136( 76) 7 -0.000046( 115) 0 38 H 15 -0.000164( 37) 12 0.000201( 77) 7 0.000047( 116) 0 39 H 15 -0.000004( 38) 12 -0.000063( 78) 7 -0.000053( 117) 0 40 H 16 0.000000( 39) 3 0.000014( 79) 2 0.000014( 118) 0 41 H 16 -0.000005( 40) 3 0.000011( 80) 2 0.000048( 119) 0 42 H 16 -0.000003( 41) 3 -0.000023( 81) 2 0.000019( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.017523339 RMS 0.001679598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 62 out of a maximum of 130 on scan point 19 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 58 59 60 61 62 Trust test= 2.64D-01 RLast= 1.87D-01 DXMaxT set to 2.00D-01 Eigenvalues --- 0.00038 0.00230 0.00371 0.00541 0.00681 Eigenvalues --- 0.01154 0.01660 0.02925 0.03655 0.04196 Eigenvalues --- 0.05704 0.07305 0.07776 0.07863 0.07941 Eigenvalues --- 0.08203 0.08278 0.08319 0.08457 0.08571 Eigenvalues --- 0.09051 0.09256 0.09435 0.09731 0.10068 Eigenvalues --- 0.10583 0.11767 0.13183 0.13973 0.15894 Eigenvalues --- 0.17167 0.17802 0.18317 0.18503 0.18754 Eigenvalues --- 0.18939 0.19593 0.19838 0.20032 0.20179 Eigenvalues --- 0.20676 0.21776 0.22038 0.22673 0.23273 Eigenvalues --- 0.23508 0.24507 0.26844 0.28436 0.29505 Eigenvalues --- 0.30034 0.30204 0.30380 0.30729 0.31226 Eigenvalues --- 0.31715 0.31759 0.31988 0.32406 0.32613 Eigenvalues --- 0.33140 0.33328 0.33395 0.33725 0.33929 Eigenvalues --- 0.34149 0.34266 0.34757 0.35118 0.35168 Eigenvalues --- 0.35599 0.36405 0.36619 0.37416 0.37622 Eigenvalues --- 0.38125 0.38380 0.38413 0.38427 0.38462 Eigenvalues --- 0.38493 0.38517 0.38543 0.38609 0.38641 Eigenvalues --- 0.38705 0.38852 0.39138 0.39290 0.39304 Eigenvalues --- 0.39523 0.40018 0.40203 0.40625 0.40822 Eigenvalues --- 0.41170 0.41247 0.41298 0.41325 0.41612 Eigenvalues --- 0.43192 0.44098 0.46179 0.47276 0.49128 Eigenvalues --- 0.51348 0.51788 0.53968 0.56292 0.58102 Eigenvalues --- 0.61625 0.68830 0.74164 0.79022 0.83880 Eigenvalues --- 1.15748 2.15394 3.50384 24.157651000.00000 RFO step: Lambda=-6.11779216D-05. Quartic linear search produced a step of -0.35171. Maximum step size ( 0.200) exceeded in Quadratic search. -- Step size scaled by 0.811 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.58449 0.00031 -0.00025 0.00047 0.00022 2.58471 r2 2.53101 -0.00009 0.00024 -0.00076 -0.00052 2.53049 r3 2.54487 -0.00029 -0.00020 0.00059 0.00039 2.54527 r4 2.57207 -0.00031 0.00017 -0.00047 -0.00030 2.57177 r5 2.64461 0.00041 0.00029 -0.00015 0.00014 2.64475 r6 2.89139 -0.00007 -0.00036 0.00043 0.00007 2.89146 r7 3.71599 0.00070 0.00093 0.00075 0.00168 3.71767 r8 3.57233 0.00000 -0.00016 0.00001 -0.00015 3.57219 r9 3.55382 -0.00015 -0.00006 -0.00053 -0.00059 3.55323 r10 3.56601 0.00004 0.00013 -0.00033 -0.00021 3.56581 r11 3.66646 0.00001 0.00033 0.00072 0.00105 3.66751 r12 3.56756 0.00003 0.00005 -0.00058 -0.00053 3.56703 r13 3.59239 -0.00003 -0.00016 0.00119 0.00104 3.59342 r14 3.55795 0.00017 -0.00009 -0.00032 -0.00041 3.55754 r15 2.82604 0.00001 0.00000 -0.00001 -0.00001 2.82603 r16 2.00842 0.00036 0.00016 0.00037 0.00052 2.00894 r17 2.01978 0.00000 0.00003 -0.00015 -0.00011 2.01967 r18 2.02084 0.00000 -0.00005 0.00017 0.00013 2.02097 r19 2.01256 -0.00024 -0.00015 -0.00023 -0.00038 2.01218 r20 2.06966 0.00012 0.00015 0.00020 0.00035 2.07001 r21 2.05729 0.00001 -0.00002 -0.00006 -0.00008 2.05721 r22 2.05173 -0.00010 -0.00003 -0.00012 -0.00015 2.05159 r23 2.05758 0.00001 0.00001 0.00005 0.00006 2.05764 r24 2.05895 0.00003 0.00003 0.00005 0.00008 2.05903 r25 2.04991 -0.00023 -0.00024 -0.00026 -0.00050 2.04941 r26 2.04890 0.00008 0.00016 0.00013 0.00029 2.04918 r27 2.05653 0.00002 0.00002 0.00014 0.00016 2.05669 r28 2.05603 0.00006 0.00011 0.00007 0.00018 2.05620 r29 2.05058 -0.00013 -0.00010 -0.00021 -0.00031 2.05027 r30 2.05395 0.00006 0.00003 0.00024 0.00027 2.05422 r31 2.04814 -0.00019 -0.00019 -0.00038 -0.00057 2.04757 r32 2.05555 0.00001 0.00010 -0.00003 0.00007 2.05563 r33 2.05487 0.00007 0.00010 -0.00014 -0.00004 2.05484 r34 2.05667 -0.00009 0.00006 -0.00005 0.00000 2.05667 r35 2.05457 0.00008 -0.00019 0.00013 -0.00006 2.05451 r36 2.05678 0.00005 0.00008 -0.00008 0.00000 2.05678 r37 2.05332 -0.00016 -0.00020 0.00000 -0.00020 2.05311 r38 2.05648 0.00000 0.00000 0.00009 0.00009 2.05657 r39 2.03982 0.00000 0.00006 -0.00015 -0.00009 2.03973 r40 2.03663 -0.00001 0.00006 -0.00022 -0.00016 2.03647 r41 2.03888 0.00000 -0.00013 0.00037 0.00024 2.03912 a1 2.12185 0.00088 -0.00016 -0.00013 -0.00029 2.12156 a2 2.08200 0.00000 -0.00008 -0.00010 -0.00019 2.08182 a3 2.11765 -0.00027 0.00021 0.00017 0.00038 2.11803 a4 2.11587 0.00183 0.00021 0.00039 0.00061 2.11648 a5 2.15741 -0.00252 -0.00164 -0.00093 -0.00257 2.15485 a6 1.92100 0.00024 0.00001 0.00146 0.00147 1.92247 a7 1.90770 0.00075 0.00027 0.00186 0.00214 1.90983 a8 2.00397 0.00177 0.00145 0.00064 0.00209 2.00606 a9 1.90178 0.00107 0.00081 0.00315 0.00396 1.90574 a10 2.04161 -0.00232 -0.00004 -0.00582 -0.00586 2.03574 a11 1.89840 0.00047 -0.00159 0.00386 0.00227 1.90068 a12 1.94768 -0.00129 0.00080 -0.00459 -0.00379 1.94388 a13 1.91538 0.00022 -0.00003 0.00006 0.00002 1.91540 a14 2.11291 -0.00004 -0.00067 0.00277 0.00210 2.11501 a15 2.05294 0.00013 0.00019 -0.00053 -0.00034 2.05260 a16 2.11996 -0.00003 0.00016 -0.00044 -0.00029 2.11968 a17 2.03712 0.00001 0.00011 -0.00046 -0.00036 2.03676 a18 2.05843 -0.00021 -0.00027 -0.00006 -0.00033 2.05810 a19 1.84226 -0.00021 -0.00030 0.00025 -0.00005 1.84221 a20 1.90621 -0.00003 0.00049 -0.00171 -0.00122 1.90499 a21 2.02599 0.00034 0.00014 0.00095 0.00109 2.02708 a22 1.92336 -0.00008 -0.00058 0.00122 0.00064 1.92400 a23 1.86426 0.00003 -0.00028 -0.00080 -0.00108 1.86317 a24 1.97426 -0.00004 0.00048 0.00203 0.00251 1.97677 a25 1.99522 -0.00012 -0.00030 -0.00127 -0.00157 1.99364 a26 1.90022 0.00000 -0.00075 -0.00114 -0.00190 1.89832 a27 1.94506 -0.00010 -0.00048 -0.00155 -0.00203 1.94303 a28 1.99687 0.00020 0.00123 0.00267 0.00390 2.00077 a29 1.90364 0.00003 0.00030 -0.00067 -0.00037 1.90326 a30 1.97229 0.00003 0.00052 0.00110 0.00161 1.97390 a31 1.96745 0.00001 -0.00067 -0.00054 -0.00121 1.96624 a32 1.89238 0.00013 -0.00066 0.00284 0.00218 1.89456 a33 1.96553 0.00013 -0.00048 -0.00079 -0.00127 1.96427 a34 1.99485 -0.00044 0.00138 -0.00204 -0.00066 1.99419 a35 1.95729 0.00014 -0.00060 0.00328 0.00268 1.95997 a36 1.96709 0.00020 0.00083 -0.00207 -0.00124 1.96584 a37 1.91859 -0.00006 -0.00026 -0.00129 -0.00154 1.91704 a38 1.90282 0.00001 0.00014 -0.00028 -0.00014 1.90268 a39 1.89922 0.00001 0.00008 -0.00021 -0.00013 1.89908 a40 1.90170 -0.00002 -0.00017 0.00042 0.00026 1.90196 d1 0.00923 -0.00062 -0.00002 0.00010 0.00008 0.00931 d2 -0.01388 -0.00020 0.00018 -0.00045 -0.00027 -0.01414 d3 0.02235 -0.00067 -0.00018 0.00123 0.00104 0.02339 d4 3.22720 -0.00036 -0.00107 -0.00013 -0.00120 3.22600 d6 4.77470 -0.00059 0.00076 0.00687 0.00763 4.78233 d7 2.71332 -0.00064 0.00014 0.00715 0.00729 2.72061 d8 0.62047 0.00092 0.00256 0.01119 0.01376 0.63422 d10 2.97350 -0.00169 -0.00618 -0.00569 -0.01187 2.96163 d11 0.94844 -0.00038 -0.00373 -0.00222 -0.00595 0.94249 d12 5.12359 -0.00013 -0.00300 -0.00354 -0.00655 5.11705 d13 3.15683 -0.00003 0.00258 -0.00627 -0.00369 3.15314 d14 3.15637 0.00003 0.00075 -0.00132 -0.00057 3.15580 d15 3.15232 -0.00004 -0.00049 0.00086 0.00038 3.15269 d16 3.11827 0.00007 0.00039 0.00011 0.00050 3.11877 d17 3.11712 0.00022 0.00031 0.00059 0.00090 3.11802 d18 8.07880 0.00046 0.00140 -0.00108 0.00032 8.07912 d19 3.09080 0.00013 -0.01112 0.03320 0.02208 3.11287 d20 0.97910 0.00030 -0.01220 0.03558 0.02338 1.00248 d21 5.13418 0.00028 -0.01124 0.03303 0.02179 5.15597 d22 3.15308 -0.00005 0.00213 -0.00439 -0.00226 3.15081 d23 1.10265 0.00012 0.00204 -0.00530 -0.00326 1.09939 d24 5.21296 -0.00011 0.00175 -0.00594 -0.00419 5.20877 d25 3.02391 -0.00011 -0.00826 0.00638 -0.00188 3.02203 d26 0.96788 0.00000 -0.00724 0.00866 0.00142 0.96930 d27 5.11448 -0.00015 -0.00807 0.00781 -0.00027 5.11421 d28 3.78705 -0.00022 -0.00108 -0.00800 -0.00908 3.77797 d29 1.70835 -0.00011 -0.00139 -0.00781 -0.00920 1.69915 d30 5.85709 -0.00035 -0.00124 -0.00871 -0.00995 5.84714 d31 2.57917 -0.00021 0.00696 -0.03165 -0.02470 2.55447 d32 0.51883 0.00009 0.00802 -0.03211 -0.02409 0.49474 d33 4.63894 0.00054 0.00712 -0.02875 -0.02163 4.61732 d34 1.06623 -0.00005 0.00164 0.00168 0.00332 1.06956 d35 -1.05332 0.00005 0.00154 0.00113 0.00267 -1.05065 d36 3.14387 -0.00005 0.00094 0.00338 0.00432 3.14819 d37 -4.39143 0.00001 -0.03355 0.10362 0.07007 -4.32136 d38 -0.20073 0.00005 -0.03457 0.10647 0.07190 -0.12883 d39 -2.28365 0.00002 -0.03397 0.10486 0.07089 -2.21276 d5 10.04945 -0.00018 -0.00054 0.00088 0.00034 10.04980 d9 6.02139 0.01752 0.00000 0.00000 0.00000 6.02139 Item Value Threshold Converged? Maximum Force 0.002517 0.002500 NO RMS Force 0.000514 0.001667 YES Maximum Displacement 0.071898 0.010000 NO RMS Displacement 0.012685 0.006667 NO Predicted change in Energy=-5.903495D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.367772( 1) 3 3 N 2 1.339079( 2) 1 121.557( 42) 4 4 C 3 1.346898( 3) 2 119.279( 43) 1 0.533( 82) 0 5 5 C 4 1.360921( 4) 3 121.354( 44) 2 -0.810( 83) 0 6 6 C 1 1.399540( 5) 2 121.265( 45) 3 1.340( 84) 0 7 7 C 6 1.530094( 6) 1 123.464( 46) 2 184.836( 85) 0 8 8 Si 7 1.967306( 7) 6 110.149( 47) 1 575.811( 86) 0 9 9 C 8 1.890320( 8) 7 109.425( 48) 6 274.007( 87) 0 10 10 C 8 1.880289( 9) 7 114.939( 49) 6 155.879( 88) 0 11 11 C 8 1.886944( 10) 7 109.191( 50) 6 36.338( 89) 0 12 12 Si 7 1.940762( 11) 6 116.640( 51) 1 345.000( 90) 0 13 13 C 12 1.887590( 12) 7 108.901( 52) 6 169.689( 91) 0 14 14 C 12 1.901558( 13) 7 111.376( 53) 6 54.001( 92) 0 15 15 C 12 1.882570( 14) 7 109.744( 54) 6 293.185( 93) 0 16 16 C 3 1.495469( 15) 2 121.181( 55) 1 180.662( 94) 0 17 17 H 1 1.063088( 16) 2 117.606( 56) 3 180.814( 95) 0 18 18 H 2 1.068764( 17) 1 121.448( 57) 6 180.636( 96) 0 19 19 H 4 1.069452( 18) 3 116.698( 58) 2 178.693( 97) 0 20 20 H 5 1.064800( 19) 4 117.920( 59) 3 178.649( 98) 0 21 21 H 7 1.095403( 20) 6 105.551( 60) 1 462.899( 99) 0 22 22 H 9 1.088630( 21) 8 109.148( 61) 7 178.355(100) 0 23 23 H 9 1.085654( 22) 8 116.143( 62) 7 57.438(101) 0 24 24 H 9 1.088855( 23) 8 110.237( 63) 7 295.415(102) 0 25 25 H 10 1.089590( 24) 8 106.752( 64) 7 180.528(103) 0 26 26 H 10 1.084498( 25) 8 113.260( 65) 7 62.990(104) 0 27 27 H 10 1.084381( 26) 8 114.227( 66) 7 298.441(105) 0 28 28 H 11 1.088355( 27) 8 108.766( 67) 7 173.149(106) 0 29 29 H 11 1.088097( 28) 8 111.328( 68) 7 55.537(107) 0 30 30 H 11 1.084956( 29) 8 114.636( 69) 7 293.023(108) 0 31 31 H 13 1.087045( 30) 12 109.049( 70) 7 216.462(109) 0 32 32 H 13 1.083526( 31) 12 113.096( 71) 7 97.354(110) 0 33 33 H 13 1.087791( 32) 12 112.657( 72) 7 335.016(111) 0 34 34 H 14 1.087372( 33) 12 108.550( 73) 7 146.360(112) 0 35 35 H 14 1.088344( 34) 12 112.544( 74) 7 28.346(113) 0 36 36 H 14 1.087199( 35) 12 114.259( 75) 7 264.553(114) 0 37 37 H 15 1.088401( 36) 12 112.298( 76) 7 61.281(115) 0 38 38 H 15 1.086460( 37) 12 112.635( 77) 7 -60.198(116) 0 39 39 H 15 1.088290( 38) 12 109.839( 78) 7 180.378(117) 0 40 40 H 16 1.079378( 39) 3 109.015( 79) 2 -247.596(118) 0 41 41 H 16 1.077653( 40) 3 108.810( 80) 2 -7.381(119) 0 42 42 H 16 1.079055( 41) 3 108.974( 81) 2 -126.782(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.367772 3 7 0 1.141060 0.000000 2.068567 4 6 0 2.317182 0.010933 1.412251 5 6 0 2.369299 0.005533 0.052339 6 6 0 1.195962 -0.027984 -0.726364 7 6 0 1.259510 0.078174 -2.251448 8 14 0 2.708279 -1.054791 -2.949839 9 6 0 4.333405 -0.089880 -2.914889 10 6 0 2.496201 -1.601375 -4.736388 11 6 0 2.816080 -2.630476 -1.917291 12 14 0 -0.404865 -0.191252 -3.212604 13 6 0 -0.153538 0.295620 -5.018923 14 6 0 -1.772201 0.962192 -2.567715 15 6 0 -0.968036 -1.977354 -3.020894 16 6 0 1.131306 -0.014773 3.563931 17 1 0 -0.941969 0.013384 -0.492615 18 1 0 -0.911704 0.011210 1.925380 19 1 0 3.202126 0.032284 2.012372 20 1 0 3.327971 0.036946 -0.410004 21 1 0 1.575531 1.105775 -2.461388 22 1 0 5.136789 -0.730383 -3.274674 23 1 0 4.642641 0.291359 -1.946553 24 1 0 4.280865 0.761000 -3.592271 25 1 0 3.358107 -2.222108 -4.979321 26 1 0 2.491329 -0.775476 -5.439241 27 1 0 1.613070 -2.204654 -4.915318 28 1 0 3.533940 -3.304458 -2.380908 29 1 0 1.861700 -3.152412 -1.890933 30 1 0 3.136597 -2.478269 -0.891995 31 1 0 -1.061258 0.765136 -5.389417 32 1 0 0.053863 -0.551072 -5.662448 33 1 0 0.651755 1.014908 -5.150892 34 1 0 -2.414431 1.237060 -3.401001 35 1 0 -1.376684 1.888795 -2.156053 36 1 0 -2.421994 0.511249 -1.821778 37 1 0 -1.156783 -2.241613 -1.982068 38 1 0 -0.245053 -2.687971 -3.411681 39 1 0 -1.897865 -2.131844 -3.564885 40 1 0 1.523643 -0.959308 3.908868 41 1 0 0.116640 0.106792 3.905999 42 1 0 1.735054 0.802638 3.926817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367772 0.000000 3 N 2.362411 1.339079 0.000000 4 C 2.713652 2.317635 1.346898 0.000000 5 C 2.369883 2.709976 2.360885 1.360921 0.000000 6 C 1.399540 2.411745 2.795611 2.415021 1.408624 7 C 2.580987 3.832913 4.322345 3.813906 2.558191 8 Si 4.141124 5.204721 5.362197 4.507389 3.201917 9 C 5.223318 6.093247 5.918951 4.774878 3.559671 10 C 5.588273 6.786471 7.120971 6.359037 5.052738 11 C 4.304151 5.063729 5.060846 4.279228 3.320783 12 Si 3.243658 4.602210 5.506109 5.370262 4.288889 13 C 5.029965 6.395376 7.210818 6.895325 5.671557 14 C 3.264915 4.422054 5.559497 5.785160 4.993185 15 C 3.738024 4.909929 5.853275 5.865042 4.951202 16 C 3.739208 2.470463 1.495469 2.456967 3.723481 17 H 1.063088 2.085312 3.301340 3.774995 3.355821 18 H 2.130356 1.068764 2.057782 3.269405 3.778001 19 H 3.782102 3.266521 2.062085 1.069452 2.129799 20 H 3.353335 3.773227 3.305641 2.083983 1.064800 21 H 3.124655 4.285732 4.683161 4.093142 2.856471 22 H 6.135434 6.962210 6.711896 5.519693 4.389715 23 H 5.042625 5.711720 5.335462 4.094870 3.040617 24 H 5.639976 6.595979 6.517867 5.428065 4.184256 25 H 6.403771 7.516663 7.715296 6.849978 5.590862 26 H 6.032697 7.289960 7.667580 6.898675 5.548182 27 H 5.623419 6.851256 7.338797 6.741123 5.489484 28 H 5.392300 6.120521 6.036816 5.182700 4.270026 29 H 4.120590 4.901305 5.112208 4.596221 3.742537 30 H 4.095817 4.592015 4.346138 3.489573 2.765825 31 H 5.545946 6.882681 7.813908 7.631866 6.477533 32 H 5.689455 7.051991 7.826511 7.449150 6.191111 33 H 5.290228 6.629313 7.306849 6.845178 5.571572 34 H 4.350472 5.486437 6.639880 6.859953 6.027130 35 H 3.179838 4.228492 5.268206 5.468437 4.738782 36 H 3.073484 4.037407 5.300143 5.759258 5.169579 37 H 3.208048 4.193376 5.168419 5.353858 4.649918 38 H 4.350265 5.488934 6.259362 6.092573 5.107762 39 H 4.566733 5.698925 6.746525 6.865129 5.988437 40 H 4.303604 3.114311 2.110296 2.793594 4.064341 41 H 3.909199 2.543149 2.106417 3.327213 4.464909 42 H 4.367440 3.194269 2.109538 2.699761 4.006148 6 7 8 9 10 6 C 0.000000 7 C 1.530094 0.000000 8 Si 2.878416 1.967306 0.000000 9 C 3.825836 3.149163 1.890320 0.000000 10 C 4.499608 3.244259 1.880289 2.996297 0.000000 11 C 3.288777 3.141871 1.886944 3.122835 3.018058 12 Si 2.961536 1.940762 3.241360 4.748696 3.567429 13 C 4.511311 3.114949 3.780836 4.970738 3.271014 14 C 3.630566 3.173765 4.928381 6.205305 5.430863 15 C 3.707802 3.127172 3.790971 5.628416 3.883969 16 C 4.290803 5.817534 6.782159 7.227322 8.560113 17 H 2.151069 2.818546 4.528052 5.805829 5.695442 18 H 3.387556 4.707923 6.165095 7.137898 7.654632 19 H 3.395439 4.685725 5.103837 5.056937 6.979465 20 H 2.156331 2.769683 2.833138 2.702116 4.700376 21 H 2.107081 1.095403 2.487921 3.039922 3.654027 22 H 4.745247 4.090727 2.471522 1.088630 3.141327 23 H 3.670209 3.403525 2.561339 1.085654 3.996602 24 H 4.283987 3.375299 2.486532 1.088855 3.174089 25 H 5.251351 4.139650 2.429753 3.124017 1.089590 26 H 4.944485 3.522517 2.514400 3.199319 1.084498 27 H 4.739115 3.525977 2.526812 3.984245 1.084381 28 H 4.351889 4.078234 2.463006 3.355262 3.086370 29 H 3.400218 3.305948 2.497597 4.066560 3.302260 30 H 3.130079 3.450647 2.538595 3.350947 3.994797 31 H 5.241006 3.962920 4.844904 5.996394 4.322307 32 H 5.093421 3.672120 3.828565 5.106492 2.815269 33 H 4.578234 3.107026 3.654802 4.446888 3.227806 34 H 4.667864 4.020241 5.630124 6.894227 5.827030 35 H 3.512343 3.199526 5.097227 6.090657 5.817100 36 H 3.818417 3.731707 5.481305 6.869619 6.094815 37 H 3.465884 3.360424 4.157383 5.970115 4.619575 38 H 4.045118 3.355802 3.406280 5.287641 3.232648 39 H 4.696295 4.071648 4.770208 6.589449 4.578387 40 H 4.739211 6.252649 6.960915 7.430634 8.723449 41 H 4.758349 6.262676 7.420807 8.021489 9.125294 42 H 4.757379 6.238746 7.189271 7.372717 9.022735 11 12 13 14 15 11 C 0.000000 12 Si 4.242893 0.000000 13 C 5.196228 1.887590 0.000000 14 C 5.863671 1.901558 3.012110 0.000000 15 C 3.995503 1.882570 3.133997 3.081068 0.000000 16 C 6.302711 6.950712 8.684040 6.854334 7.184628 17 H 4.810679 2.780053 4.603123 2.428077 3.218059 18 H 5.970009 5.166890 6.991355 4.672549 5.331340 19 H 4.762518 6.353010 7.795443 6.825383 6.838323 20 H 3.106298 4.673405 5.781864 5.614584 5.415701 21 H 3.974239 2.483662 3.191710 3.352496 4.035897 22 H 3.292192 5.568164 5.664155 7.148339 6.236042 23 H 3.445910 5.226195 5.695859 6.479664 6.146621 24 H 4.056261 4.796561 4.681436 6.142459 5.947773 25 H 3.136333 4.626621 4.321131 6.501974 4.755087 26 H 3.993823 3.699618 2.884309 5.426126 4.388635 27 H 3.258332 3.320404 3.063170 5.196173 3.209768 28 H 1.088355 5.089004 5.789403 6.811339 4.736937 29 H 1.088097 3.956337 5.072912 5.531116 3.265728 30 H 1.084956 4.812237 5.962465 6.224235 4.650929 31 H 6.214466 2.466585 1.087045 2.916552 3.624892 32 H 5.097055 2.518261 1.083526 3.898956 3.171177 33 H 5.331913 2.515597 1.087791 3.542760 4.014255 34 H 6.672142 2.472635 2.935237 1.087372 3.545278 35 H 6.169285 2.527316 3.497187 1.088344 3.982719 36 H 6.108762 2.548865 3.926082 1.087199 3.121701 37 H 3.992374 2.506706 4.082467 3.314526 1.088401 38 H 3.406911 2.509736 3.390194 4.045757 1.086460 39 H 5.018414 2.473670 3.324076 3.253183 1.088290 40 H 6.197364 7.417845 9.170236 7.516706 7.434143 41 H 6.977845 7.143900 8.931006 6.797676 7.314508 42 H 6.863563 7.519203 9.156971 7.382766 7.956490 16 17 18 19 20 16 C 0.000000 17 H 4.555747 0.000000 18 H 2.619049 2.418186 0.000000 19 H 2.588019 4.842401 4.114804 0.000000 20 H 4.540944 4.270804 4.840405 2.425647 0.000000 21 H 6.144708 3.377454 5.160247 4.879828 2.902003 22 H 7.957545 6.726392 8.010917 5.681324 3.473752 23 H 6.541301 5.777462 6.776510 4.220816 2.038153 24 H 7.857020 6.119215 7.613765 5.753844 3.399865 25 H 9.100446 6.604438 8.419851 7.347815 5.097342 26 H 9.137037 6.072804 8.150899 7.528894 5.162677 27 H 8.770709 5.568502 7.621003 7.451301 5.316344 28 H 7.206649 5.882813 7.021504 5.526740 3.884825 29 H 6.335124 4.454001 5.680187 5.212948 3.809870 30 H 5.472228 4.796097 5.524840 3.839599 2.568121 31 H 9.250840 4.955605 7.355068 8.573214 6.677586 32 H 9.304546 5.295041 7.669656 8.315933 6.217212 33 H 8.788535 5.024196 7.316108 7.666961 5.531235 34 H 7.915151 3.481987 5.668442 7.893149 6.584947 35 H 6.529303 2.544242 4.516594 6.464356 5.349001 36 H 6.473678 2.050613 4.070897 6.823550 5.939711 37 H 6.399397 2.711019 4.517015 6.334528 5.270316 38 H 7.596019 4.037815 6.017825 6.978766 5.403863 39 H 8.029812 3.867115 5.975634 7.861244 6.478139 40 H 1.079378 5.137940 3.287407 2.719790 4.785475 41 H 1.077653 4.525172 2.233714 3.620994 5.380093 42 H 1.079055 5.226927 3.411369 2.531964 4.683128 21 22 23 24 25 21 H 0.000000 22 H 4.088456 0.000000 23 H 3.214885 1.747011 0.000000 24 H 2.952388 1.748627 1.749237 0.000000 25 H 4.537881 2.880065 4.143094 3.416771 0.000000 26 H 3.639423 3.418456 4.238532 2.995746 1.748020 27 H 4.120937 4.157136 4.921580 4.202700 1.746297 28 H 4.826178 3.161297 3.787846 4.307347 2.820310 29 H 4.305749 4.301996 4.426769 4.905273 3.555677 30 H 4.212516 3.568337 3.324319 4.369633 4.101331 31 H 3.955003 6.717478 6.679239 5.636314 5.350008 32 H 3.912468 5.618697 5.964432 4.886176 3.765242 33 H 2.845180 5.165439 5.168992 3.957803 4.222800 34 H 4.101208 7.804340 7.267189 6.714924 6.912245 35 H 3.069515 7.108919 6.231208 5.944956 6.876671 36 H 4.091793 7.796650 7.069157 6.937242 7.130980 37 H 4.347447 6.600280 6.328548 6.416888 5.419237 38 H 4.313941 5.728450 5.908684 5.693149 3.956928 39 H 4.874870 7.178765 7.160246 6.822463 5.443713 40 H 6.696822 8.044284 6.751168 8.174889 9.162959 41 H 6.608324 8.801410 7.400750 8.601907 9.740626 42 H 6.397383 8.110699 6.573579 7.938486 9.544773 26 27 28 29 30 26 H 0.000000 27 H 1.757380 0.000000 28 H 4.103193 3.364899 0.000000 29 H 4.317031 3.179146 1.749166 0.000000 30 H 4.898298 4.310816 1.748523 1.754340 0.000000 31 H 3.872576 4.024482 6.835830 6.010845 6.954744 32 H 2.457930 2.392418 5.519110 4.925401 5.997880 33 H 2.583147 3.368263 5.885297 5.427509 6.042758 34 H 5.680775 5.509929 7.553085 6.311345 7.135313 35 H 5.730549 5.771351 7.150850 5.997599 6.406153 36 H 6.235579 5.764361 7.095449 5.637130 6.379627 37 H 5.235487 4.034527 4.826137 3.154220 4.435919 38 H 3.905948 2.438676 3.965266 2.639467 4.222363 39 H 4.961650 3.762397 5.681667 4.240048 5.710531 40 H 9.399860 8.912079 7.007304 6.209805 5.287452 41 H 9.682513 9.241088 7.927153 6.875468 6.230845 42 H 9.528140 9.340345 7.738968 7.035957 5.995801 31 32 33 34 35 31 H 0.000000 32 H 1.746552 0.000000 33 H 1.747483 1.752558 0.000000 34 H 2.451038 3.795265 3.537368 0.000000 35 H 3.437549 4.504911 3.721197 1.746876 0.000000 36 H 3.826762 4.691390 4.559013 1.738046 1.761263 37 H 4.545293 4.227149 4.890520 3.961845 4.139915 38 H 4.062213 3.117955 4.188130 4.484661 4.878932 39 H 3.524389 3.272286 4.349486 3.412215 4.292083 40 H 9.803750 9.692110 9.313268 8.588751 7.301154 41 H 9.392849 9.591241 9.118020 7.815118 6.492613 42 H 9.726921 9.829189 9.144583 8.432311 6.918378 36 37 38 39 40 36 H 0.000000 37 H 3.033925 0.000000 38 H 4.183523 1.753362 0.000000 39 H 3.209217 1.751160 1.750582 0.000000 40 H 7.111321 6.597887 7.727030 8.302923 0.000000 41 H 6.278190 6.465752 7.841553 8.055049 1.765286 42 H 7.100162 7.248801 8.364133 8.828074 1.774675 41 42 41 H 0.000000 42 H 1.761789 0.000000 Interatomic angles: C1-C2-N3=121.5567 C2-N3-C4=119.2793 N3-C4-C5=121.3541 C2-C1-C6=121.2653 C1-C6-C7=123.4635 C6-C7-Si8=110.1492 C7-Si8-C9=109.4255 C7-Si8-C10=114.9386 C9-Si8-C10=105.2432 C7-Si8-C11=109.1908 C9-Si8-C11=111.5317 C10-Si8-C11=106.4769 C6-C7-Si12=116.6395 Si8-C7-Si12=112.0729 C7-Si12-C13=108.9008 C7-Si12-C14=111.3764 C13-Si12-C14=105.2968 C7-Si12-C15=109.7444 C13-Si12-C15=112.4574 C14-Si12-C15=109.0173 C2-N3-C16=121.1813 C4-N3-C16=119.5393 C2-C1-H17=117.6055 C6-C1-H17=121.127 C1-C2-H18=121.4485 N3-C2-H18=116.9913 N3-C4-H19=116.6977 C5-C4-H19=121.9462 C4-C5-H20=117.9205 C6-C7-H21=105.551 Si8-C7-H21=105.0556 Si12-C7-H21=106.4231 Si8-C9-H22=109.148 Si8-C9-H23=116.1434 H22-C9-H23=106.9289 Si8-C9-H24=110.2369 H22-C9-H24=106.8445 H23-C9-H24=107.1102 Si8-C10-H25=106.7518 Si8-C10-H26=113.2605 H25-C10-H26=107.032 Si8-C10-H27=114.2274 H25-C10-H27=106.8878 H26-C10-H27=108.2449 Si8-C11-H28=108.7657 Si8-C11-H29=111.3276 H28-C11-H29=106.9655 Si8-C11-H30=114.6356 H28-C11-H30=107.1322 H29-C11-H30=107.6689 Si12-C13-H31=109.049 Si12-C13-H32=113.0963 H31-C13-H32=107.153 Si12-C13-H33=112.6573 H31-C13-H33=106.9315 H32-C13-H33=107.6348 Si12-C14-H34=108.5503 Si12-C14-H35=112.5442 H34-C14-H35=106.8152 Si12-C14-H36=114.2587 H34-C14-H36=106.1188 H35-C14-H36=108.1086 Si12-C15-H37=112.2982 Si12-C15-H38=112.6346 H37-C15-H38=107.4516 Si12-C15-H39=109.8386 H37-C15-H39=107.125 H38-C15-H39=107.2123 N3-C16-H40=109.0154 N3-C16-H41=108.8095 H40-C16-H41=109.8473 N3-C16-H42=108.9743 H40-C16-H42=110.6124 H41-C16-H42=109.549 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.613235 1.213634 0.036375 2 6 0 2.971286 1.202523 0.198777 3 7 0 3.690973 0.089753 0.006618 4 6 0 3.065208 -1.043364 -0.365668 5 6 0 1.715419 -1.084189 -0.534512 6 6 0 0.913775 0.052416 -0.311533 7 6 0 -0.586702 0.028849 -0.610195 8 14 0 -1.382557 -1.645385 0.048476 9 6 0 -1.200808 -2.988796 -1.268916 10 6 0 -3.224883 -1.557435 0.413975 11 6 0 -0.539698 -2.139828 1.662685 12 14 0 -1.607413 1.586239 -0.063161 13 6 0 -3.338595 1.474939 -0.807218 14 6 0 -0.860577 3.186857 -0.767561 15 6 0 -1.638105 1.698674 1.815798 16 6 0 5.173774 0.083492 0.200752 17 1 0 1.105982 2.134792 0.192316 18 1 0 3.507171 2.085260 0.474205 19 1 0 3.682079 -1.901659 -0.528537 20 1 0 1.280098 -2.002950 -0.851016 21 1 0 -0.668147 -0.027278 -1.701123 22 1 0 -1.616270 -3.920394 -0.888610 23 1 0 -0.188220 -3.204392 -1.595760 24 1 0 -1.774787 -2.726325 -2.156194 25 1 0 -3.520782 -2.541974 0.774991 26 1 0 -3.826082 -1.347053 -0.463770 27 1 0 -3.491697 -0.845202 1.186902 28 1 0 -1.063964 -2.995711 2.083547 29 1 0 -0.594643 -1.340443 2.398836 30 1 0 0.502849 -2.422281 1.560475 31 1 0 -3.670438 2.472303 -1.084367 32 1 0 -4.072405 1.073963 -0.118184 33 1 0 -3.368508 0.868836 -1.710010 34 1 0 -1.669174 3.883274 -0.976254 35 1 0 -0.335007 3.024100 -1.706592 36 1 0 -0.186368 3.702068 -0.087854 37 1 0 -0.641571 1.809385 2.239214 38 1 0 -2.094244 0.828360 2.279357 39 1 0 -2.215782 2.567829 2.124397 40 1 0 5.413807 -0.528629 1.056759 41 1 0 5.506425 1.094592 0.369147 42 1 0 5.642479 -0.307332 -0.689153 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5682787 0.3057335 0.2300056 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1424.1088079995 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65816548 A.U. after 10 cycles Convg = 0.9915D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000664431 -0.008480404 -0.000576958 2 6 -0.000054416 0.000121671 -0.000027354 3 7 0.000333448 -0.000185378 -0.000002296 4 6 -0.000061003 0.000014040 0.000105179 5 6 0.000022007 -0.000347131 -0.000250529 6 6 0.000298660 0.016308521 0.001380847 7 6 0.001139072 -0.013186548 -0.000897431 8 14 0.000144878 -0.000077468 0.000021333 9 6 -0.000081963 0.000154188 0.000059818 10 6 -0.000280571 0.000131631 -0.000105796 11 6 -0.000120672 0.000099435 0.000159934 12 14 -0.000984958 0.005787761 0.000208918 13 6 0.000201126 -0.000225489 -0.000030938 14 6 -0.000046332 0.000292125 -0.000003410 15 6 0.000043677 -0.000140912 -0.000440252 16 6 -0.000117131 0.000144754 0.000013967 17 1 0.000168148 -0.000026726 0.000214171 18 1 -0.000010166 -0.000035801 0.000035040 19 1 -0.000012706 -0.000013790 -0.000019688 20 1 0.000037834 -0.000168703 -0.000005883 21 1 0.000075086 -0.000060939 0.000020269 22 1 -0.000045551 -0.000035554 -0.000068377 23 1 0.000162667 -0.000105204 -0.000041620 24 1 -0.000077206 0.000050978 0.000056048 25 1 -0.000020677 0.000064156 -0.000037735 26 1 -0.000060470 0.000156804 -0.000065831 27 1 -0.000137977 -0.000045132 -0.000027670 28 1 0.000003662 0.000037498 0.000053813 29 1 0.000031536 0.000022903 0.000078878 30 1 0.000064380 0.000113909 0.000132932 31 1 0.000029661 -0.000155046 -0.000014817 32 1 0.000305480 -0.000146427 -0.000088869 33 1 -0.000024191 0.000129341 0.000015862 34 1 -0.000006833 -0.000050729 0.000054996 35 1 -0.000100982 0.000020974 -0.000081405 36 1 -0.000000427 -0.000138074 0.000091521 37 1 0.000045081 0.000107748 0.000023391 38 1 -0.000163919 -0.000042697 0.000013377 39 1 -0.000006731 -0.000055983 0.000056756 40 1 -0.000018710 0.000020472 -0.000012500 41 1 -0.000033134 -0.000044016 0.000012059 42 1 0.000024751 -0.000010759 -0.000009749 ------------------------------------------------------------------- Cartesian Forces: Max 0.016308521 RMS 0.002094439 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000162( 1) 3 N 2 0.000061( 2) 1 -0.000482( 42) 4 C 3 0.000067( 3) 2 -0.000263( 43) 1 -0.002587( 82) 0 5 C 4 0.000261( 4) 3 0.000132( 44) 2 -0.001111( 83) 0 6 C 1 -0.000123( 5) 2 -0.001036( 45) 3 -0.002739( 84) 0 7 C 6 0.000351( 6) 1 0.001416( 46) 2 -0.001135( 85) 0 8 Si 7 -0.000712( 7) 6 0.001764( 47) 1 -0.000149( 86) 0 9 C 8 -0.000003( 8) 7 0.000016( 48) 6 -0.000067( 87) 0 10 C 8 0.000192( 9) 7 -0.002315( 49) 6 0.000279( 88) 0 11 C 8 0.000003( 10) 7 -0.001311( 50) 6 -0.001568( 89) 0 12 Si 7 -0.000042( 11) 6 0.004109( 51) 1 0.017168( 90) 0 13 C 12 0.000079( 12) 7 -0.001477( 52) 6 0.001518( 91) 0 14 C 12 0.000207( 13) 7 0.000226( 53) 6 -0.000144( 92) 0 15 C 12 0.000114( 14) 7 0.000745( 54) 6 -0.000569( 93) 0 16 C 3 0.000004( 15) 2 -0.000379( 55) 1 -0.000229( 94) 0 17 H 1 -0.000249( 16) 2 -0.000224( 56) 3 -0.000043( 95) 0 18 H 2 0.000027( 17) 1 0.000050( 57) 6 0.000062( 96) 0 19 H 4 -0.000022( 18) 3 0.000019( 58) 2 0.000024( 97) 0 20 H 5 0.000032( 19) 4 -0.000016( 59) 3 0.000302( 98) 0 21 H 7 -0.000039( 20) 6 -0.000023( 60) 1 0.000179( 99) 0 22 H 9 0.000010( 21) 8 -0.000135( 61) 7 0.000117( 100) 0 23 H 9 -0.000028( 22) 8 0.000223( 62) 7 0.000301( 101) 0 24 H 9 0.000009( 23) 8 -0.000093( 63) 7 0.000189( 102) 0 25 H 10 -0.000044( 24) 8 0.000070( 64) 7 -0.000105( 103) 0 26 H 10 0.000162( 25) 8 -0.000090( 65) 7 -0.000123( 104) 0 27 H 10 0.000142( 26) 8 -0.000007( 66) 7 0.000076( 105) 0 28 H 11 -0.000044( 27) 8 0.000027( 67) 7 0.000092( 106) 0 29 H 11 -0.000037( 28) 8 0.000087( 68) 7 -0.000130( 107) 0 30 H 11 0.000161( 29) 8 -0.000193( 69) 7 -0.000020( 108) 0 31 H 13 -0.000087( 30) 12 0.000014( 70) 7 -0.000257( 109) 0 32 H 13 0.000226( 31) 12 -0.000001( 71) 7 -0.000504( 110) 0 33 H 13 0.000066( 32) 12 -0.000023( 72) 7 -0.000217( 111) 0 34 H 14 -0.000051( 33) 12 0.000020( 73) 7 0.000106( 112) 0 35 H 14 -0.000050( 34) 12 0.000171( 74) 7 0.000169( 113) 0 36 H 14 0.000120( 35) 12 -0.000229( 75) 7 0.000041( 114) 0 37 H 15 -0.000012( 36) 12 -0.000242( 76) 7 -0.000027( 115) 0 38 H 15 -0.000086( 37) 12 0.000276( 77) 7 -0.000111( 116) 0 39 H 15 -0.000015( 38) 12 0.000144( 78) 7 -0.000069( 117) 0 40 H 16 -0.000029( 39) 3 -0.000007( 79) 2 -0.000018( 118) 0 41 H 16 0.000030( 40) 3 0.000006( 80) 2 0.000092( 119) 0 42 H 16 0.000002( 41) 3 -0.000023( 81) 2 -0.000051( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.017167558 RMS 0.001713637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 63 out of a maximum of 130 on scan point 19 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 59 60 61 62 63 Trust test= 2.17D-01 RLast= 1.39D-01 DXMaxT set to 1.00D-01 Eigenvalues --- -0.00041 0.00247 0.00370 0.00540 0.00684 Eigenvalues --- 0.01144 0.01659 0.02950 0.03655 0.04196 Eigenvalues --- 0.05752 0.07329 0.07778 0.07865 0.07947 Eigenvalues --- 0.08212 0.08280 0.08322 0.08458 0.08588 Eigenvalues --- 0.09050 0.09260 0.09437 0.09730 0.10069 Eigenvalues --- 0.10585 0.11774 0.13185 0.13980 0.15895 Eigenvalues --- 0.17167 0.17802 0.18317 0.18504 0.18754 Eigenvalues --- 0.18940 0.19593 0.19839 0.20032 0.20179 Eigenvalues --- 0.20676 0.21776 0.22040 0.22674 0.23273 Eigenvalues --- 0.23518 0.24508 0.26846 0.28436 0.29505 Eigenvalues --- 0.30034 0.30205 0.30380 0.30732 0.31226 Eigenvalues --- 0.31715 0.31759 0.31989 0.32413 0.32614 Eigenvalues --- 0.33140 0.33328 0.33395 0.33726 0.33929 Eigenvalues --- 0.34149 0.34266 0.34756 0.35119 0.35169 Eigenvalues --- 0.35603 0.36405 0.36619 0.37418 0.37622 Eigenvalues --- 0.38129 0.38380 0.38413 0.38427 0.38462 Eigenvalues --- 0.38493 0.38518 0.38543 0.38610 0.38641 Eigenvalues --- 0.38705 0.38852 0.39138 0.39290 0.39308 Eigenvalues --- 0.39524 0.40018 0.40206 0.40625 0.40822 Eigenvalues --- 0.41171 0.41247 0.41299 0.41325 0.41612 Eigenvalues --- 0.43196 0.44129 0.46191 0.47276 0.49128 Eigenvalues --- 0.51347 0.51788 0.53970 0.56293 0.58103 Eigenvalues --- 0.61625 0.68833 0.74182 0.79055 0.83886 Eigenvalues --- 1.15808 2.15405 3.50386 24.157651000.00000 RFO step: Lambda=-4.54390152D-04. Quartic linear search produced a step of -0.41416. Maximum step size ( 0.100) exceeded in Quadratic search. -- Step size scaled by 0.034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.58471 -0.00016 -0.00009 0.00032 0.00023 2.58494 r2 2.53049 0.00006 0.00022 -0.00031 -0.00010 2.53039 r3 2.54527 0.00007 -0.00016 0.00026 0.00010 2.54537 r4 2.57177 0.00026 0.00013 -0.00021 -0.00008 2.57168 r5 2.64475 -0.00012 -0.00006 -0.00034 -0.00040 2.64435 r6 2.89146 0.00035 -0.00003 0.00046 0.00043 2.89189 r7 3.71767 -0.00071 -0.00069 -0.00111 -0.00180 3.71587 r8 3.57219 0.00000 0.00006 0.00006 0.00012 3.57231 r9 3.55323 0.00019 0.00024 0.00009 0.00034 3.55357 r10 3.56581 0.00000 0.00009 -0.00017 -0.00008 3.56573 r11 3.66751 -0.00004 -0.00043 -0.00018 -0.00062 3.66689 r12 3.56703 0.00008 0.00022 -0.00006 0.00016 3.56718 r13 3.59342 0.00021 -0.00043 0.00040 -0.00002 3.59340 r14 3.55754 0.00011 0.00017 0.00017 0.00034 3.55788 r15 2.82603 0.00000 0.00000 0.00002 0.00002 2.82605 r16 2.00894 -0.00025 -0.00022 -0.00014 -0.00036 2.00858 r17 2.01967 0.00003 0.00005 -0.00005 -0.00001 2.01966 r18 2.02097 -0.00002 -0.00005 0.00007 0.00002 2.02099 r19 2.01218 0.00003 0.00016 0.00009 0.00025 2.01243 r20 2.07001 -0.00004 -0.00015 -0.00006 -0.00021 2.06980 r21 2.05721 0.00001 0.00003 0.00003 0.00007 2.05728 r22 2.05159 -0.00003 0.00006 -0.00003 0.00003 2.05162 r23 2.05764 0.00001 -0.00002 0.00001 -0.00001 2.05762 r24 2.05903 -0.00004 -0.00003 -0.00006 -0.00009 2.05894 r25 2.04941 0.00016 0.00021 0.00023 0.00044 2.04985 r26 2.04918 0.00014 -0.00012 -0.00014 -0.00026 2.04892 r27 2.05669 -0.00004 -0.00007 -0.00004 -0.00011 2.05658 r28 2.05620 -0.00004 -0.00007 -0.00008 -0.00016 2.05605 r29 2.05027 0.00016 0.00013 0.00018 0.00030 2.05057 r30 2.05422 -0.00009 -0.00011 -0.00007 -0.00018 2.05404 r31 2.04757 0.00023 0.00024 0.00010 0.00034 2.04790 r32 2.05563 0.00007 -0.00003 -0.00001 -0.00004 2.05558 r33 2.05484 -0.00005 0.00002 -0.00019 -0.00017 2.05466 r34 2.05667 -0.00005 0.00000 -0.00013 -0.00013 2.05654 r35 2.05451 0.00012 0.00003 0.00036 0.00038 2.05489 r36 2.05678 -0.00001 0.00000 -0.00005 -0.00005 2.05673 r37 2.05311 -0.00009 0.00008 0.00015 0.00024 2.05335 r38 2.05657 -0.00001 -0.00004 -0.00003 -0.00006 2.05651 r39 2.03973 -0.00003 0.00004 -0.00010 -0.00006 2.03967 r40 2.03647 0.00003 0.00007 -0.00008 -0.00002 2.03645 r41 2.03912 0.00000 -0.00010 0.00018 0.00008 2.03920 a1 2.12156 -0.00048 0.00012 0.00017 0.00029 2.12185 a2 2.08182 -0.00026 0.00008 0.00007 0.00015 2.08197 a3 2.11803 0.00013 -0.00016 -0.00020 -0.00036 2.11767 a4 2.11648 -0.00104 -0.00025 -0.00022 -0.00047 2.11601 a5 2.15485 0.00142 0.00106 0.00163 0.00269 2.15754 a6 1.92247 0.00176 -0.00061 0.00007 -0.00054 1.92192 a7 1.90983 0.00002 -0.00088 0.00031 -0.00058 1.90926 a8 2.00606 -0.00231 -0.00087 -0.00143 -0.00230 2.00376 a9 1.90574 -0.00131 -0.00164 -0.00145 -0.00309 1.90265 a10 2.03574 0.00411 0.00243 -0.00031 0.00212 2.03786 a11 1.90068 -0.00148 -0.00094 0.00125 0.00031 1.90099 a12 1.94388 0.00023 0.00157 -0.00161 -0.00004 1.94385 a13 1.91540 0.00075 -0.00001 0.00029 0.00028 1.91568 a14 2.11501 -0.00038 -0.00087 0.00105 0.00018 2.11519 a15 2.05260 -0.00022 0.00014 -0.00033 -0.00019 2.05241 a16 2.11968 0.00005 0.00012 -0.00024 -0.00012 2.11956 a17 2.03676 0.00002 0.00015 -0.00016 -0.00001 2.03675 a18 2.05810 -0.00002 0.00014 0.00027 0.00040 2.05850 a19 1.84221 -0.00002 0.00002 -0.00019 -0.00017 1.84204 a20 1.90499 -0.00013 0.00050 -0.00116 -0.00066 1.90433 a21 2.02708 0.00022 -0.00045 0.00036 -0.00009 2.02700 a22 1.92400 -0.00009 -0.00026 0.00084 0.00058 1.92457 a23 1.86317 0.00007 0.00045 0.00044 0.00089 1.86406 a24 1.97677 -0.00009 -0.00104 -0.00074 -0.00178 1.97499 a25 1.99364 -0.00001 0.00065 0.00032 0.00098 1.99462 a26 1.89832 0.00003 0.00079 0.00113 0.00192 1.90024 a27 1.94303 0.00009 0.00084 0.00046 0.00130 1.94433 a28 2.00077 -0.00019 -0.00161 -0.00158 -0.00319 1.99758 a29 1.90326 0.00001 0.00015 -0.00007 0.00009 1.90335 a30 1.97390 0.00000 -0.00067 -0.00050 -0.00117 1.97274 a31 1.96624 -0.00002 0.00050 0.00046 0.00097 1.96721 a32 1.89456 0.00002 -0.00090 0.00100 0.00010 1.89466 a33 1.96427 0.00017 0.00053 0.00157 0.00209 1.96636 a34 1.99419 -0.00023 0.00027 -0.00292 -0.00265 1.99154 a35 1.95997 -0.00024 -0.00111 0.00066 -0.00045 1.95953 a36 1.96584 0.00028 0.00051 -0.00098 -0.00046 1.96538 a37 1.91704 0.00014 0.00064 0.00035 0.00099 1.91803 a38 1.90268 -0.00001 0.00006 -0.00018 -0.00012 1.90256 a39 1.89908 0.00001 0.00006 -0.00010 -0.00005 1.89904 a40 1.90196 -0.00002 -0.00011 0.00023 0.00012 1.90208 d1 0.00931 -0.00259 -0.00003 -0.00010 -0.00013 0.00917 d2 -0.01414 -0.00111 0.00011 0.00002 0.00013 -0.01401 d3 0.02339 -0.00274 -0.00043 -0.00044 -0.00087 0.02252 d4 3.22600 -0.00113 0.00050 0.00021 0.00071 3.22671 d6 4.78233 -0.00007 -0.00316 -0.00031 -0.00347 4.77886 d7 2.72061 0.00028 -0.00302 0.00056 -0.00246 2.71815 d8 0.63422 -0.00157 -0.00570 -0.00221 -0.00790 0.62632 d10 2.96163 0.00152 0.00491 0.00610 0.01102 2.97265 d11 0.94249 -0.00014 0.00246 0.00260 0.00506 0.94755 d12 5.11705 -0.00057 0.00271 0.00296 0.00567 5.12272 d13 3.15314 -0.00023 0.00153 -0.00430 -0.00277 3.15037 d14 3.15580 -0.00004 0.00024 -0.00066 -0.00042 3.15538 d15 3.15269 0.00006 -0.00016 0.00022 0.00006 3.15275 d16 3.11877 0.00002 -0.00021 -0.00008 -0.00028 3.11849 d17 3.11802 0.00030 -0.00037 0.00008 -0.00029 3.11773 d18 8.07912 0.00018 -0.00013 -0.00203 -0.00216 8.07696 d19 3.11287 0.00012 -0.00914 0.01592 0.00677 3.11965 d20 1.00248 0.00030 -0.00968 0.01751 0.00783 1.01031 d21 5.15597 0.00019 -0.00903 0.01576 0.00673 5.16270 d22 3.15081 -0.00011 0.00094 -0.00251 -0.00158 3.14924 d23 1.09939 -0.00012 0.00135 -0.00232 -0.00097 1.09842 d24 5.20877 0.00008 0.00174 -0.00192 -0.00018 5.20859 d25 3.02203 0.00009 0.00078 0.00753 0.00831 3.03034 d26 0.96930 -0.00013 -0.00059 0.00617 0.00558 0.97488 d27 5.11421 -0.00002 0.00011 0.00726 0.00738 5.12158 d28 3.77797 -0.00026 0.00376 -0.00548 -0.00172 3.77625 d29 1.69915 -0.00050 0.00381 -0.00528 -0.00147 1.69768 d30 5.84714 -0.00022 0.00412 -0.00525 -0.00113 5.84601 d31 2.55447 0.00011 0.01023 -0.01332 -0.00309 2.55138 d32 0.49474 0.00017 0.00998 -0.01526 -0.00528 0.48945 d33 4.61732 0.00004 0.00896 -0.01422 -0.00527 4.61205 d34 1.06956 -0.00003 -0.00138 -0.00015 -0.00153 1.06803 d35 -1.05065 -0.00011 -0.00110 -0.00001 -0.00112 -1.05176 d36 3.14819 -0.00007 -0.00179 0.00055 -0.00124 3.14695 d37 -4.32136 -0.00002 -0.02902 0.05188 0.02286 -4.29850 d38 -0.12883 0.00009 -0.02978 0.05341 0.02364 -0.10519 d39 -2.21276 -0.00005 -0.02936 0.05245 0.02309 -2.18967 d5 10.04980 -0.00015 -0.00014 -0.00118 -0.00133 10.04847 d9 6.02139 0.01717 0.00000 0.00000 0.00000 6.02139 Item Value Threshold Converged? Maximum Force 0.004109 0.002500 NO RMS Force 0.000696 0.001667 YES Maximum Displacement 0.023637 0.010000 NO RMS Displacement 0.004422 0.006667 YES Predicted change in Energy=-4.385931D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.367891( 1) 3 3 N 2 1.339027( 2) 1 121.573( 42) 4 4 C 3 1.346949( 3) 2 119.288( 43) 1 0.526( 82) 0 5 5 C 4 1.360876( 4) 3 121.334( 44) 2 -0.803( 83) 0 6 6 C 1 1.399329( 5) 2 121.239( 45) 3 1.291( 84) 0 7 7 C 6 1.530322( 6) 1 123.618( 46) 2 184.877( 85) 0 8 8 Si 7 1.966352( 7) 6 110.118( 47) 1 575.735( 86) 0 9 9 C 8 1.890386( 8) 7 109.392( 48) 6 273.808( 87) 0 10 10 C 8 1.880467( 9) 7 114.807( 49) 6 155.738( 88) 0 11 11 C 8 1.886902( 10) 7 109.014( 50) 6 35.885( 89) 0 12 12 Si 7 1.940437( 11) 6 116.761( 51) 1 345.000( 90) 0 13 13 C 12 1.887673( 12) 7 108.918( 52) 6 170.320( 91) 0 14 14 C 12 1.901545( 13) 7 111.374( 53) 6 54.291( 92) 0 15 15 C 12 1.882749( 14) 7 109.760( 54) 6 293.510( 93) 0 16 16 C 3 1.495481( 15) 2 121.191( 55) 1 180.503( 94) 0 17 17 H 1 1.062897( 16) 2 117.595( 56) 3 180.790( 95) 0 18 18 H 2 1.068760( 17) 1 121.442( 57) 6 180.640( 96) 0 19 19 H 4 1.069461( 18) 3 116.697( 58) 2 178.676( 97) 0 20 20 H 5 1.064934( 19) 4 117.944( 59) 3 178.633( 98) 0 21 21 H 7 1.095292( 20) 6 105.541( 60) 1 462.776( 99) 0 22 22 H 9 1.088665( 21) 8 109.110( 61) 7 178.743(100) 0 23 23 H 9 1.085672( 22) 8 116.138( 62) 7 57.887(101) 0 24 24 H 9 1.088847( 23) 8 110.270( 63) 7 295.801(102) 0 25 25 H 10 1.089542( 24) 8 106.803( 64) 7 180.438(103) 0 26 26 H 10 1.084732( 25) 8 113.158( 65) 7 62.935(104) 0 27 27 H 10 1.084244( 26) 8 114.283( 66) 7 298.430(105) 0 28 28 H 11 1.088296( 27) 8 108.876( 67) 7 173.625(106) 0 29 29 H 11 1.088013( 28) 8 111.402( 68) 7 55.857(107) 0 30 30 H 11 1.085117( 29) 8 114.453( 69) 7 293.445(108) 0 31 31 H 13 1.086951( 30) 12 109.054( 70) 7 216.363(109) 0 32 32 H 13 1.083704( 31) 12 113.029( 71) 7 97.270(110) 0 33 33 H 13 1.087768( 32) 12 112.713( 72) 7 334.952(111) 0 34 34 H 14 1.087280( 33) 12 108.556( 73) 7 146.183(112) 0 35 35 H 14 1.088275( 34) 12 112.664( 74) 7 28.044(113) 0 36 36 H 14 1.087402( 35) 12 114.107( 75) 7 264.251(114) 0 37 37 H 15 1.088376( 36) 12 112.273( 76) 7 61.194(115) 0 38 38 H 15 1.086585( 37) 12 112.608( 77) 7 -60.262(116) 0 39 39 H 15 1.088257( 38) 12 109.895( 78) 7 180.307(117) 0 40 40 H 16 1.079347( 39) 3 109.008( 79) 2 -246.286(118) 0 41 41 H 16 1.077645( 40) 3 108.807( 80) 2 -6.027(119) 0 42 42 H 16 1.079097( 41) 3 108.981( 81) 2 -125.459(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.367891 3 7 0 1.140814 0.000000 2.068988 4 6 0 2.317270 0.010776 1.413164 5 6 0 2.369496 0.005367 0.053300 6 6 0 1.196145 -0.026947 -0.725695 7 6 0 1.264493 0.079877 -2.250753 8 14 0 2.716907 -1.050231 -2.943495 9 6 0 4.338785 -0.079767 -2.907877 10 6 0 2.506439 -1.598453 -4.729919 11 6 0 2.828072 -2.617489 -1.898630 12 14 0 -0.394501 -0.189013 -3.220667 13 6 0 -0.128956 0.280809 -5.029551 14 6 0 -1.762873 0.969893 -2.587920 15 6 0 -0.964021 -1.972907 -3.025438 16 6 0 1.130875 -0.011232 3.564394 17 1 0 -0.941901 0.012988 -0.492346 18 1 0 -0.911777 0.010361 1.925388 19 1 0 3.201948 0.032405 2.013683 20 1 0 3.328134 0.036916 -0.409410 21 1 0 1.578651 1.108250 -2.459119 22 1 0 5.143365 -0.716815 -3.271211 23 1 0 4.648696 0.298372 -1.938522 24 1 0 4.282806 0.773337 -3.582167 25 1 0 3.369952 -2.216608 -4.973500 26 1 0 2.499658 -0.771551 -5.431938 27 1 0 1.624895 -2.203541 -4.909737 28 1 0 3.553709 -3.291094 -2.350400 29 1 0 1.877119 -3.145480 -1.872440 30 1 0 3.141008 -2.452204 -0.872847 31 1 0 -1.032277 0.750188 -5.410546 32 1 0 0.079512 -0.573272 -5.663193 33 1 0 0.680027 0.995552 -5.163444 34 1 0 -2.397662 1.245901 -3.426394 35 1 0 -1.369442 1.895376 -2.171943 36 1 0 -2.419930 0.518900 -1.848105 37 1 0 -1.158259 -2.232561 -1.986489 38 1 0 -0.240822 -2.686761 -3.410226 39 1 0 -1.891616 -2.127560 -3.573118 40 1 0 1.543231 -0.946296 3.911681 41 1 0 0.113635 0.088650 3.905810 42 1 0 1.716668 0.819957 3.925537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367891 0.000000 3 N 2.362662 1.339027 0.000000 4 C 2.714202 2.317738 1.346949 0.000000 5 C 2.370102 2.709740 2.360654 1.360876 0.000000 6 C 1.399329 2.411346 2.795361 2.415173 1.408769 7 C 2.582868 3.834045 4.322250 3.812794 2.556413 8 Si 4.141102 5.203135 5.358362 4.501769 3.196211 9 C 5.223712 6.092094 5.916297 4.771384 3.557234 10 C 5.586540 6.783847 7.116539 6.353178 5.046799 11 C 4.295816 5.051673 5.043817 4.258718 3.301469 12 Si 3.250239 4.609362 5.511204 5.372709 4.289094 13 C 5.039034 6.404900 7.216678 6.896776 5.670407 14 C 3.278069 4.438113 5.573049 5.794492 4.998282 15 C 3.738312 4.911521 5.854560 5.865412 4.950206 16 C 3.739507 2.470553 1.495481 2.456789 3.723202 17 H 1.062897 2.085145 3.301258 3.775337 3.356060 18 H 2.130391 1.068760 2.057634 3.269423 3.777763 19 H 3.782650 3.266584 2.062130 1.069461 2.129978 20 H 3.353425 3.773147 3.305782 2.084300 1.064934 21 H 3.125320 4.285600 4.682273 4.092015 2.855528 22 H 6.137495 6.963425 6.712076 5.519018 4.389564 23 H 5.045520 5.712423 5.334267 4.092928 3.041046 24 H 5.636701 6.591173 6.511968 5.422007 4.179373 25 H 6.403564 7.515529 7.712266 6.845353 5.586306 26 H 6.029058 7.285689 7.661961 6.892077 5.541515 27 H 5.621512 6.848685 7.334340 6.735106 5.483197 28 H 5.383728 6.106213 6.015343 5.157086 4.248151 29 H 4.113836 4.890538 5.096179 4.577213 3.725419 30 H 4.079351 4.571668 4.320704 3.459865 2.737268 31 H 5.558992 6.897506 7.824867 7.637357 6.479231 32 H 5.692690 7.054864 7.825704 7.444696 6.185237 33 H 5.302331 6.641679 7.315157 6.848512 5.572180 34 H 4.363626 5.503292 6.653744 6.868584 6.031003 35 H 3.191419 4.242434 5.280088 5.476911 4.743786 36 H 3.088820 4.058072 5.319001 5.773658 5.178577 37 H 3.205001 4.192584 5.168846 5.354391 4.649099 38 H 4.348140 5.486992 6.256948 6.089797 5.104638 39 H 4.568577 5.702481 6.749482 6.866601 5.988102 40 H 4.310253 3.122163 2.110197 2.785267 4.058999 41 H 3.908468 2.542008 2.106387 3.327966 4.465162 42 H 4.362238 3.187606 2.109670 2.706938 4.010480 6 7 8 9 10 6 C 0.000000 7 C 1.530322 0.000000 8 Si 2.877232 1.966352 0.000000 9 C 3.826342 3.147788 1.890386 0.000000 10 C 4.496701 3.241217 1.880467 2.997288 0.000000 11 C 3.278700 3.137603 1.886902 3.121036 3.026232 12 Si 2.963327 1.940437 3.240274 4.744867 3.560873 13 C 4.513733 3.115091 3.771237 4.959055 3.250648 14 C 3.635568 3.173444 4.927043 6.199547 5.423245 15 C 3.707006 3.127352 3.795692 5.631834 3.884529 16 C 4.290614 5.817395 6.778469 7.223965 8.556114 17 H 2.151113 2.822169 4.530501 5.807670 5.696035 18 H 3.387177 4.709685 6.164270 7.137014 7.652816 19 H 3.395727 4.684165 5.097154 5.052399 6.972776 20 H 2.156268 2.766045 2.824371 2.697659 4.692165 21 H 2.107070 1.095292 2.487828 3.038273 3.652884 22 H 4.747222 4.089218 2.471085 1.088665 3.139824 23 H 3.673812 3.405593 2.561350 1.085672 3.997388 24 H 4.281048 3.371019 2.487035 1.088847 3.177767 25 H 5.250134 4.137651 2.430602 3.125944 1.089542 26 H 4.939870 3.517173 2.513406 3.198724 1.084732 27 H 4.735779 3.523363 2.527592 3.985355 1.084244 28 H 4.341939 4.076013 2.464441 3.352573 3.102244 29 H 3.391754 3.304747 2.498494 4.065775 3.309762 30 H 3.112237 3.439676 2.536331 3.347308 4.001072 31 H 5.245726 3.963428 4.835724 5.983350 4.301381 32 H 5.091584 3.670904 3.818389 5.096736 2.794990 33 H 4.583176 3.108670 3.641741 4.430621 3.201966 34 H 4.672191 4.019094 5.627097 6.885199 5.817192 35 H 3.516987 3.199978 5.096090 6.084952 5.811414 36 H 3.825408 3.732269 5.481710 6.867441 6.087458 37 H 3.463748 3.359602 4.163012 5.975028 4.621527 38 H 4.043043 3.356283 3.412364 5.293540 3.236271 39 H 4.696239 4.072155 4.774467 6.591956 4.578321 40 H 4.740350 6.253504 6.955699 7.421075 8.719537 41 H 4.757733 6.263211 7.415325 8.019138 9.118533 42 H 4.756274 6.236885 7.188997 7.374316 9.021605 11 12 13 14 15 11 C 0.000000 12 Si 4.246204 0.000000 13 C 5.191031 1.887673 0.000000 14 C 5.866958 1.901545 3.017629 0.000000 15 C 4.008135 1.882749 3.129383 3.080529 0.000000 16 C 6.286310 6.956683 8.690705 6.869305 7.187673 17 H 4.807259 2.790015 4.617233 2.445627 3.218823 18 H 5.959461 5.175829 7.004080 4.692016 5.333550 19 H 4.740034 6.354675 7.795113 6.833965 6.838810 20 H 3.084429 4.670355 5.775523 5.615577 5.413463 21 H 3.969425 2.481164 3.194950 3.346866 4.034778 22 H 3.295014 5.563190 5.646626 7.141987 6.240059 23 H 3.437806 5.226402 5.690407 6.479265 6.151642 24 H 4.055644 4.788945 4.669170 6.130040 5.948193 25 H 3.147883 4.621111 4.299138 6.495434 4.757905 26 H 3.999951 3.688526 2.859893 5.412045 4.385382 27 H 3.268907 3.315002 3.043410 5.190230 3.210337 28 H 1.088296 5.095942 5.787777 6.817511 4.754280 29 H 1.088013 3.964677 5.072587 5.540554 3.282744 30 H 1.085117 4.809794 5.953168 6.220954 4.659897 31 H 6.211046 2.466664 1.086951 2.923912 3.620587 32 H 5.089729 2.517594 1.083704 3.902954 3.163178 33 H 5.322327 2.516384 1.087768 3.549893 4.010700 34 H 6.675937 2.472641 2.940840 1.087280 3.546380 35 H 6.169260 2.528836 3.508783 1.088275 3.982013 36 H 6.114001 2.547044 3.927703 1.087402 3.116871 37 H 4.005835 2.506513 4.078813 3.314059 1.088376 38 H 3.421670 2.509640 3.382484 4.045237 1.086585 39 H 5.031837 2.474578 3.320904 3.252907 1.088257 40 H 6.180892 7.429580 9.178650 7.539688 7.447406 41 H 6.955780 7.149963 8.940719 6.816626 7.311194 42 H 6.853625 7.519527 9.159182 7.386122 7.956270 16 17 18 19 20 16 C 0.000000 17 H 4.555670 0.000000 18 H 2.619014 2.417923 0.000000 19 H 2.587654 4.842731 4.114732 0.000000 20 H 4.541078 4.270908 4.840335 2.426381 0.000000 21 H 6.143001 3.379494 5.160572 4.878371 2.899958 22 H 7.957601 6.729425 8.012376 5.679836 3.471754 23 H 6.538579 5.781665 6.777287 4.217078 2.037260 24 H 7.850068 6.117409 7.609139 5.747241 3.394128 25 H 9.097955 6.606354 8.419457 7.342140 5.090288 26 H 9.131574 6.071194 8.147363 7.521758 5.154200 27 H 8.767051 5.569092 7.619384 7.444481 5.307882 28 H 7.184178 5.880461 7.008747 5.496781 3.859271 29 H 6.319775 4.452802 5.671046 5.191924 3.791245 30 H 5.448678 4.784569 5.506307 3.809075 2.538800 31 H 9.263290 4.973965 7.374131 8.576891 6.673328 32 H 9.304280 5.303267 7.675275 8.309686 6.207102 33 H 8.797274 5.041353 7.331847 7.668044 5.525603 34 H 7.931083 3.499707 5.689990 7.900800 6.583964 35 H 6.541582 2.558753 4.533306 6.472074 5.350479 36 H 6.494952 2.068477 4.095410 6.837806 5.944947 37 H 6.402089 2.705876 4.515998 6.335839 5.269291 38 H 7.595087 4.036605 6.016097 6.976053 5.400070 39 H 8.034823 3.869762 5.980331 7.862709 6.476094 40 H 1.079347 5.146995 3.299638 2.703995 4.777490 41 H 1.077645 4.523677 2.231517 3.622289 5.381153 42 H 1.079097 5.218896 3.400701 2.545874 4.690601 21 22 23 24 25 21 H 0.000000 22 H 4.086262 0.000000 23 H 3.217468 1.746815 0.000000 24 H 2.947178 1.748659 1.749582 0.000000 25 H 4.537130 2.879611 4.143839 3.421824 0.000000 26 H 3.635871 3.414809 4.238757 2.997990 1.748075 27 H 4.120149 4.156290 4.922506 4.205797 1.746270 28 H 4.823578 3.162564 3.775303 4.309110 2.840588 29 H 4.304358 4.303875 4.421100 4.905876 3.564818 30 H 4.199292 3.573955 3.312772 4.364428 4.113791 31 H 3.956776 6.698313 6.673271 5.620819 5.326585 32 H 3.916762 5.602213 5.959059 4.879724 3.742088 33 H 2.851946 5.141413 5.161058 3.940791 4.194013 34 H 4.094586 7.793806 7.263796 6.698972 6.902744 35 H 3.064848 7.102717 6.230802 5.932589 6.871607 36 H 4.087704 7.794591 7.072643 6.928086 7.125576 37 H 4.344546 6.607454 6.334718 6.417694 5.424682 38 H 4.314765 5.734935 5.914755 5.697811 3.962645 39 H 4.873830 7.181385 7.164686 6.821933 5.445465 40 H 6.693991 8.037883 6.739287 8.162118 9.159533 41 H 6.610460 8.800942 7.400472 8.597708 9.734473 42 H 6.392652 8.117702 6.576931 7.934284 9.547090 26 27 28 29 30 26 H 0.000000 27 H 1.757413 0.000000 28 H 4.117645 3.384272 0.000000 29 H 4.323555 3.189991 1.749458 0.000000 30 H 4.901147 4.319365 1.748491 1.754204 0.000000 31 H 3.845869 4.004484 6.835768 6.013236 6.947110 32 H 2.439242 2.369321 5.516448 4.921123 5.987534 33 H 2.550647 3.345346 5.877635 5.423272 6.029318 34 H 5.663573 5.502719 7.560482 6.322400 7.132562 35 H 5.719266 5.767382 7.153232 6.003339 6.397911 36 H 6.221854 5.757247 7.103007 5.647380 6.379860 37 H 5.233166 4.036355 4.843094 3.171741 4.446587 38 H 3.907119 2.441912 3.985839 2.657232 4.234393 39 H 4.957546 3.762735 5.700913 4.258148 5.720503 40 H 9.394068 8.910934 6.982389 6.197091 5.264253 41 H 9.676083 9.233196 7.899173 6.852564 6.201330 42 H 9.524091 9.338738 7.724172 7.026162 5.979989 31 32 33 34 35 31 H 0.000000 32 H 1.746840 0.000000 33 H 1.747354 1.752592 0.000000 34 H 2.459038 3.801190 3.542906 0.000000 35 H 3.451621 4.514700 3.736186 1.747198 0.000000 36 H 3.830152 4.689877 4.563815 1.737822 1.761556 37 H 4.542778 4.219416 4.888052 3.963476 4.137494 38 H 4.054665 3.105690 4.181049 4.485315 4.878843 39 H 3.520801 3.266431 4.346989 3.414359 4.291849 40 H 9.819125 9.693288 9.320610 8.612996 7.319101 41 H 9.409848 9.591930 9.132066 7.836266 6.511747 42 H 9.732626 9.826755 9.149591 8.435640 6.918082 36 37 38 39 40 36 H 0.000000 37 H 3.030100 0.000000 38 H 4.179115 1.753572 0.000000 39 H 3.202896 1.751065 1.750531 0.000000 40 H 7.143428 6.613693 7.734493 8.319601 0.000000 41 H 6.301714 6.459484 7.832811 8.054004 1.764905 42 H 7.108939 7.248112 8.363148 8.828215 1.774801 41 42 41 H 0.000000 42 H 1.762076 0.000000 Interatomic angles: C1-C2-N3=121.5732 C2-N3-C4=119.288 N3-C4-C5=121.3337 C2-C1-C6=121.2385 C1-C6-C7=123.6179 C6-C7-Si8=110.1182 C7-Si8-C9=109.3925 C7-Si8-C10=114.8069 C9-Si8-C10=105.2832 C7-Si8-C11=109.0138 C9-Si8-C11=111.4336 C10-Si8-C11=106.8878 C6-C7-Si12=116.7608 Si8-C7-Si12=112.0717 C7-Si12-C13=108.9185 C7-Si12-C14=111.3743 C13-Si12-C14=105.5696 C7-Si12-C15=109.7603 C13-Si12-C15=112.1937 C14-Si12-C15=108.9821 C2-N3-C16=121.1914 C4-N3-C16=119.5206 C2-C1-H17=117.5945 C6-C1-H17=121.165 C1-C2-H18=121.4416 N3-C2-H18=116.9822 N3-C4-H19=116.697 C5-C4-H19=121.9672 C4-C5-H20=117.9436 C6-C7-H21=105.5414 Si8-C7-H21=105.1133 Si12-C7-H21=106.2746 Si8-C9-H22=109.1101 Si8-C9-H23=116.1383 H22-C9-H23=106.9078 Si8-C9-H24=110.2699 H22-C9-H24=106.8454 H23-C9-H24=107.14 Si8-C10-H25=106.803 Si8-C10-H26=113.1585 H25-C10-H26=107.0237 Si8-C10-H27=114.2833 H25-C10-H27=106.8985 H26-C10-H27=108.2407 Si8-C11-H28=108.8756 Si8-C11-H29=111.4021 H28-C11-H29=107.0015 Si8-C11-H30=114.4527 H28-C11-H30=107.1221 H29-C11-H30=107.6512 Si12-C13-H31=109.054 Si12-C13-H32=113.0294 H31-C13-H32=107.1726 Si12-C13-H33=112.7127 H31-C13-H33=106.9284 H32-C13-H33=107.6266 Si12-C14-H34=108.5561 Si12-C14-H35=112.664 H34-C14-H35=106.8552 Si12-C14-H36=114.1071 H34-C14-H36=106.0914 H35-C14-H36=108.1251 Si12-C15-H37=112.2726 Si12-C15-H38=112.608 H37-C15-H38=107.4631 Si12-C15-H39=109.8951 H37-C15-H39=107.1208 H38-C15-H39=107.2013 N3-C16-H40=109.0084 N3-C16-H41=108.8068 H40-C16-H41=109.8151 N3-C16-H42=108.9814 H40-C16-H42=110.6232 H41-C16-H42=109.5728 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.612574 1.219807 0.037173 2 6 0 2.970916 1.209329 0.198176 3 7 0 3.691049 0.096782 0.006759 4 6 0 3.065730 -1.037368 -0.363313 5 6 0 1.715827 -1.078941 -0.530700 6 6 0 0.913907 0.057997 -0.309501 7 6 0 -0.586672 0.029081 -0.608348 8 14 0 -1.375286 -1.647465 0.050303 9 6 0 -1.193254 -2.987994 -1.270077 10 6 0 -3.217287 -1.561596 0.418832 11 6 0 -0.517296 -2.140936 1.656770 12 14 0 -1.615825 1.581809 -0.065047 13 6 0 -3.351979 1.451138 -0.794430 14 6 0 -0.881682 3.184189 -0.778689 15 6 0 -1.640962 1.703271 1.813613 16 6 0 5.174504 0.092267 0.195980 17 1 0 1.105415 2.140837 0.192882 18 1 0 3.506599 2.092449 0.472752 19 1 0 3.683125 -1.895350 -0.525904 20 1 0 1.280116 -1.998169 -0.845754 21 1 0 -0.667631 -0.026465 -1.699231 22 1 0 -1.611118 -3.919544 -0.892195 23 1 0 -0.180274 -3.205093 -1.594768 24 1 0 -1.764992 -2.722973 -2.158034 25 1 0 -3.512805 -2.546707 0.778453 26 1 0 -3.818569 -1.350422 -0.458955 27 1 0 -3.484574 -0.850443 1.192398 28 1 0 -1.028877 -3.004000 2.078425 29 1 0 -0.572519 -1.345424 2.396962 30 1 0 0.527075 -2.412683 1.543098 31 1 0 -3.694782 2.443824 -1.074649 32 1 0 -4.075959 1.047907 -0.096094 33 1 0 -3.385008 0.839227 -1.693159 34 1 0 -1.695582 3.873179 -0.990907 35 1 0 -0.352935 3.022137 -1.715977 36 1 0 -0.213160 3.707554 -0.099269 37 1 0 -0.643479 1.821268 2.232738 38 1 0 -2.090753 0.832362 2.282520 39 1 0 -2.222227 2.570452 2.120909 40 1 0 5.419482 -0.535864 1.038849 41 1 0 5.503792 1.100962 0.384186 42 1 0 5.641889 -0.278773 -0.703092 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5692296 0.3056444 0.2299964 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1424.3290090386 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65818281 A.U. after 10 cycles Convg = 0.7773D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000519672 -0.008270548 -0.000633024 2 6 -0.000068038 -0.000017885 0.000044510 3 7 0.000204920 -0.000109304 0.000000542 4 6 -0.000044331 0.000050158 -0.000023617 5 6 -0.000021003 -0.000002460 0.000002773 6 6 0.000674974 0.016171199 0.001149754 7 6 0.000757311 -0.012971926 -0.000781044 8 14 0.000067568 0.000171747 0.000039348 9 6 -0.000036085 -0.000010398 -0.000086728 10 6 0.000158278 -0.000045901 0.000013761 11 6 0.000091072 -0.000047602 -0.000011300 12 14 -0.001071908 0.005284095 0.000238410 13 6 0.000033519 0.000060696 0.000001040 14 6 0.000036244 0.000087960 0.000041253 15 6 0.000145808 -0.000155047 -0.000242384 16 6 -0.000133774 0.000092325 0.000011522 17 1 -0.000160581 0.000021382 -0.000120414 18 1 -0.000016714 0.000010797 0.000018044 19 1 -0.000009259 -0.000037201 -0.000025664 20 1 -0.000105869 -0.000132862 0.000155729 21 1 0.000231575 0.000025962 0.000065216 22 1 -0.000008639 0.000003969 -0.000075129 23 1 0.000124164 -0.000066023 -0.000054655 24 1 -0.000067175 0.000055312 0.000077975 25 1 0.000014135 0.000005499 -0.000031550 26 1 0.000039322 -0.000084306 0.000110184 27 1 -0.000113093 -0.000094819 0.000038168 28 1 -0.000026438 -0.000015934 -0.000026156 29 1 -0.000042065 0.000010467 0.000002711 30 1 0.000042090 -0.000082154 -0.000089828 31 1 -0.000069493 -0.000100995 -0.000046015 32 1 0.000096310 0.000094098 0.000055897 33 1 -0.000089121 0.000158168 0.000016328 34 1 -0.000037005 0.000059544 -0.000009613 35 1 -0.000068877 0.000001325 -0.000101408 36 1 0.000151863 -0.000089132 0.000162603 37 1 0.000029871 0.000008123 0.000030134 38 1 -0.000167783 -0.000021026 0.000063906 39 1 -0.000013248 0.000009757 0.000024153 40 1 -0.000008906 0.000022399 -0.000004919 41 1 -0.000025943 -0.000033636 0.000014393 42 1 0.000025999 -0.000015824 -0.000014906 ------------------------------------------------------------------- Cartesian Forces: Max 0.016171199 RMS 0.002054198 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000178( 1) 3 N 2 -0.000040( 2) 1 0.000632( 42) 4 C 3 -0.000212( 3) 2 -0.000132( 43) 1 -0.000784( 82) 0 5 C 4 -0.000163( 4) 3 -0.000127( 44) 2 -0.000276( 83) 0 6 C 1 0.000295( 5) 2 0.001209( 45) 3 -0.000963( 84) 0 7 C 6 0.000041( 6) 1 -0.001623( 46) 2 -0.000474( 85) 0 8 Si 7 0.000327( 7) 6 0.000762( 47) 1 0.000035( 86) 0 9 C 8 -0.000001( 8) 7 0.000376( 48) 6 -0.000392( 87) 0 10 C 8 -0.000071( 9) 7 0.000624( 49) 6 -0.000588( 88) 0 11 C 8 0.000047( 10) 7 0.000656( 50) 6 0.000383( 89) 0 12 Si 7 0.000010( 11) 6 -0.000199( 51) 1 0.017322( 90) 0 13 C 12 0.000023( 12) 7 -0.000086( 52) 6 -0.001064( 91) 0 14 C 12 0.000008( 13) 7 -0.000593( 53) 6 -0.000126( 92) 0 15 C 12 0.000139( 14) 7 0.000266( 54) 6 -0.000245( 93) 0 16 C 3 0.000007( 15) 2 -0.000359( 55) 1 -0.000148( 94) 0 17 H 1 0.000198( 16) 2 0.000065( 56) 3 0.000034( 95) 0 18 H 2 0.000024( 17) 1 0.000013( 57) 6 -0.000018( 96) 0 19 H 4 -0.000023( 18) 3 0.000032( 58) 2 0.000066( 97) 0 20 H 5 -0.000167( 19) 4 -0.000184( 59) 3 0.000231( 98) 0 21 H 7 0.000078( 20) 6 -0.000159( 60) 1 0.000430( 99) 0 22 H 9 0.000016( 21) 8 -0.000026( 61) 7 0.000142( 100) 0 23 H 9 -0.000036( 22) 8 0.000200( 62) 7 0.000201( 101) 0 24 H 9 -0.000001( 23) 8 -0.000060( 63) 7 0.000218( 102) 0 25 H 10 0.000015( 24) 8 0.000048( 64) 7 -0.000042( 103) 0 26 H 10 -0.000136( 25) 8 -0.000069( 65) 7 0.000065( 104) 0 27 H 10 0.000139( 26) 8 -0.000119( 66) 7 -0.000048( 105) 0 28 H 11 0.000003( 27) 8 -0.000008( 67) 7 -0.000078( 106) 0 29 H 11 0.000032( 28) 8 -0.000047( 68) 7 -0.000036( 107) 0 30 H 11 -0.000085( 29) 8 0.000127( 69) 7 -0.000138( 108) 0 31 H 13 0.000030( 30) 12 -0.000002( 70) 7 -0.000247( 109) 0 32 H 13 -0.000088( 31) 12 0.000040( 71) 7 -0.000216( 110) 0 33 H 13 0.000036( 32) 12 -0.000006( 72) 7 -0.000339( 111) 0 34 H 14 0.000044( 33) 12 0.000099( 73) 7 -0.000053( 112) 0 35 H 14 -0.000063( 34) 12 0.000091( 74) 7 0.000182( 113) 0 36 H 14 0.000056( 35) 12 -0.000298( 75) 7 0.000342( 114) 0 37 H 15 0.000021( 36) 12 -0.000048( 76) 7 -0.000056( 115) 0 38 H 15 -0.000120( 37) 12 0.000275( 77) 7 -0.000029( 116) 0 39 H 15 -0.000002( 38) 12 -0.000004( 78) 7 -0.000056( 117) 0 40 H 16 -0.000024( 39) 3 0.000006( 79) 2 0.000002( 118) 0 41 H 16 0.000026( 40) 3 0.000014( 80) 2 0.000069( 119) 0 42 H 16 -0.000003( 41) 3 -0.000030( 81) 2 -0.000059( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.017322038 RMS 0.001612564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 64 out of a maximum of 130 on scan point 19 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 59 60 61 62 63 64 Trust test= 3.95D-01 RLast= 4.84D-02 DXMaxT set to 1.00D-01 Eigenvalues --- -0.00172 0.00246 0.00369 0.00537 0.00687 Eigenvalues --- 0.01132 0.01657 0.02982 0.03656 0.04196 Eigenvalues --- 0.05975 0.07435 0.07787 0.07869 0.07970 Eigenvalues --- 0.08241 0.08289 0.08366 0.08468 0.08702 Eigenvalues --- 0.09051 0.09290 0.09455 0.09731 0.10069 Eigenvalues --- 0.10596 0.11801 0.13193 0.14010 0.15902 Eigenvalues --- 0.17169 0.17803 0.18318 0.18509 0.18756 Eigenvalues --- 0.18948 0.19594 0.19840 0.20033 0.20181 Eigenvalues --- 0.20677 0.21777 0.22046 0.22680 0.23273 Eigenvalues --- 0.23565 0.24508 0.26857 0.28437 0.29507 Eigenvalues --- 0.30034 0.30206 0.30380 0.30744 0.31228 Eigenvalues --- 0.31715 0.31761 0.31993 0.32446 0.32628 Eigenvalues --- 0.33140 0.33330 0.33396 0.33726 0.33929 Eigenvalues --- 0.34149 0.34268 0.34755 0.35120 0.35174 Eigenvalues --- 0.35619 0.36405 0.36619 0.37424 0.37622 Eigenvalues --- 0.38146 0.38383 0.38413 0.38427 0.38462 Eigenvalues --- 0.38496 0.38522 0.38545 0.38616 0.38641 Eigenvalues --- 0.38705 0.38852 0.39140 0.39290 0.39332 Eigenvalues --- 0.39534 0.40019 0.40213 0.40625 0.40822 Eigenvalues --- 0.41172 0.41249 0.41300 0.41326 0.41612 Eigenvalues --- 0.43212 0.44301 0.46263 0.47276 0.49130 Eigenvalues --- 0.51369 0.51788 0.53992 0.56293 0.58105 Eigenvalues --- 0.61626 0.68857 0.74241 0.79180 0.83932 Eigenvalues --- 1.16023 2.15457 3.50404 24.157671000.00000 RFO step: Lambda=-1.71879536D-03. Quartic linear search produced a step of -0.28268. Maximum step size ( 0.100) exceeded in Quadratic search. -- Step size scaled by 0.001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.58494 0.00018 -0.00006 0.00011 0.00004 2.58498 r2 2.53039 -0.00004 0.00003 -0.00027 -0.00024 2.53015 r3 2.54537 -0.00021 -0.00003 0.00021 0.00019 2.54555 r4 2.57168 -0.00016 0.00002 -0.00017 -0.00014 2.57154 r5 2.64435 0.00029 0.00011 0.00006 0.00017 2.64452 r6 2.89189 0.00004 -0.00012 -0.00014 -0.00026 2.89163 r7 3.71587 0.00033 0.00051 0.00110 0.00161 3.71747 r8 3.57231 0.00000 -0.00004 0.00000 -0.00004 3.57228 r9 3.55357 -0.00007 -0.00009 -0.00043 -0.00052 3.55305 r10 3.56573 0.00005 0.00002 -0.00006 -0.00004 3.56569 r11 3.66689 0.00001 0.00017 0.00029 0.00046 3.66736 r12 3.56718 0.00002 -0.00004 -0.00028 -0.00032 3.56686 r13 3.59340 0.00001 0.00001 0.00056 0.00057 3.59397 r14 3.55788 0.00014 -0.00010 -0.00032 -0.00041 3.55747 r15 2.82605 0.00001 -0.00001 -0.00001 -0.00001 2.82604 r16 2.00858 0.00020 0.00010 0.00030 0.00040 2.00899 r17 2.01966 0.00002 0.00000 -0.00004 -0.00004 2.01962 r18 2.02099 -0.00002 0.00000 0.00005 0.00005 2.02104 r19 2.01243 -0.00017 -0.00007 -0.00008 -0.00015 2.01228 r20 2.06980 0.00008 0.00006 0.00000 0.00006 2.06986 r21 2.05728 0.00002 -0.00002 -0.00006 -0.00008 2.05720 r22 2.05162 -0.00004 -0.00001 0.00004 0.00003 2.05165 r23 2.05762 0.00000 0.00000 0.00000 0.00000 2.05763 r24 2.05894 0.00002 0.00003 0.00008 0.00011 2.05904 r25 2.04985 -0.00014 -0.00012 -0.00028 -0.00041 2.04944 r26 2.04892 0.00014 0.00007 0.00019 0.00026 2.04919 r27 2.05658 0.00000 0.00003 0.00011 0.00014 2.05673 r28 2.05605 0.00003 0.00004 0.00012 0.00017 2.05621 r29 2.05057 -0.00009 -0.00009 -0.00033 -0.00042 2.05016 r30 2.05404 0.00003 0.00005 0.00016 0.00021 2.05425 r31 2.04790 -0.00009 -0.00010 -0.00025 -0.00035 2.04756 r32 2.05558 0.00004 0.00001 0.00001 0.00002 2.05560 r33 2.05466 0.00004 0.00005 -0.00001 0.00004 2.05470 r34 2.05654 -0.00006 0.00004 0.00001 0.00005 2.05659 r35 2.05489 0.00006 -0.00011 -0.00004 -0.00015 2.05474 r36 2.05673 0.00002 0.00001 0.00002 0.00003 2.05677 r37 2.05335 -0.00012 -0.00007 -0.00009 -0.00015 2.05320 r38 2.05651 0.00000 0.00002 0.00008 0.00010 2.05661 r39 2.03967 -0.00002 0.00002 -0.00011 -0.00009 2.03958 r40 2.03645 0.00003 0.00000 -0.00007 -0.00007 2.03638 r41 2.03920 0.00000 -0.00002 0.00018 0.00016 2.03936 a1 2.12185 0.00063 -0.00008 -0.00016 -0.00024 2.12162 a2 2.08197 -0.00013 -0.00004 -0.00006 -0.00010 2.08187 a3 2.11767 -0.00013 0.00010 0.00017 0.00027 2.11795 a4 2.11601 0.00121 0.00013 0.00028 0.00041 2.11642 a5 2.15754 -0.00162 -0.00076 -0.00135 -0.00211 2.15543 a6 1.92192 0.00076 0.00015 0.00049 0.00064 1.92256 a7 1.90926 0.00038 0.00016 -0.00016 0.00001 1.90927 a8 2.00376 0.00062 0.00065 0.00131 0.00196 2.00571 a9 1.90265 0.00066 0.00087 0.00322 0.00409 1.90674 a10 2.03786 -0.00020 -0.00060 -0.00308 -0.00368 2.03418 a11 1.90099 -0.00009 -0.00009 0.00158 0.00149 1.90247 a12 1.94385 -0.00059 0.00001 -0.00164 -0.00163 1.94222 a13 1.91568 0.00027 -0.00008 -0.00037 -0.00045 1.91523 a14 2.11519 -0.00036 -0.00005 0.00083 0.00078 2.11597 a15 2.05241 0.00006 0.00005 -0.00001 0.00004 2.05245 a16 2.11956 0.00001 0.00003 -0.00010 -0.00007 2.11949 a17 2.03675 0.00003 0.00000 -0.00017 -0.00017 2.03658 a18 2.05850 -0.00018 -0.00011 -0.00010 -0.00021 2.05829 a19 1.84204 -0.00016 0.00005 0.00071 0.00075 1.84280 a20 1.90433 -0.00003 0.00019 0.00005 0.00023 1.90456 a21 2.02700 0.00020 0.00002 -0.00031 -0.00028 2.02672 a22 1.92457 -0.00006 -0.00016 0.00036 0.00020 1.92477 a23 1.86406 0.00005 -0.00025 -0.00071 -0.00096 1.86310 a24 1.97499 -0.00007 0.00050 0.00138 0.00188 1.97687 a25 1.99462 -0.00012 -0.00028 -0.00080 -0.00108 1.99354 a26 1.90024 -0.00001 -0.00054 -0.00147 -0.00201 1.89822 a27 1.94433 -0.00005 -0.00037 -0.00120 -0.00157 1.94276 a28 1.99758 0.00013 0.00090 0.00266 0.00356 2.00114 a29 1.90335 0.00000 -0.00002 -0.00046 -0.00048 1.90287 a30 1.97274 0.00004 0.00033 0.00078 0.00111 1.97385 a31 1.96721 -0.00001 -0.00027 -0.00037 -0.00064 1.96656 a32 1.89466 0.00010 -0.00003 0.00113 0.00110 1.89576 a33 1.96636 0.00009 -0.00059 -0.00044 -0.00103 1.96533 a34 1.99154 -0.00030 0.00075 -0.00045 0.00030 1.99185 a35 1.95953 -0.00005 0.00013 0.00098 0.00111 1.96064 a36 1.96538 0.00027 0.00013 -0.00052 -0.00039 1.96499 a37 1.91803 0.00000 -0.00028 -0.00061 -0.00089 1.91714 a38 1.90256 0.00001 0.00003 -0.00016 -0.00013 1.90243 a39 1.89904 0.00001 0.00001 -0.00006 -0.00005 1.89899 a40 1.90208 -0.00003 -0.00004 0.00019 0.00015 1.90224 d1 0.00917 -0.00078 0.00004 0.00034 0.00038 0.00956 d2 -0.01401 -0.00028 -0.00004 -0.00050 -0.00053 -0.01455 d3 0.02252 -0.00096 0.00025 0.00098 0.00123 0.02375 d4 3.22671 -0.00047 -0.00020 0.00062 0.00042 3.22712 d6 4.77886 -0.00039 0.00098 0.00168 0.00266 4.78152 d7 2.71815 -0.00059 0.00070 0.00101 0.00171 2.71986 d8 0.62632 0.00038 0.00223 0.00468 0.00691 0.63323 d10 2.97265 -0.00106 -0.00311 -0.00668 -0.00979 2.96286 d11 0.94755 -0.00013 -0.00143 -0.00338 -0.00482 0.94274 d12 5.12272 -0.00024 -0.00160 -0.00399 -0.00559 5.11713 d13 3.15037 -0.00015 0.00078 -0.00381 -0.00302 3.14735 d14 3.15538 0.00003 0.00012 -0.00041 -0.00029 3.15509 d15 3.15275 -0.00002 -0.00002 0.00045 0.00043 3.15318 d16 3.11849 0.00007 0.00008 -0.00021 -0.00013 3.11836 d17 3.11773 0.00023 0.00008 0.00029 0.00037 3.11810 d18 8.07696 0.00043 0.00061 0.00155 0.00216 8.07912 d19 3.11965 0.00014 -0.00191 0.01291 0.01100 3.13064 d20 1.01031 0.00020 -0.00221 0.01343 0.01121 1.02152 d21 5.16270 0.00022 -0.00190 0.01326 0.01136 5.17406 d22 3.14924 -0.00004 0.00045 0.00106 0.00150 3.15074 d23 1.09842 0.00007 0.00027 0.00054 0.00081 1.09924 d24 5.20859 -0.00005 0.00005 -0.00007 -0.00002 5.20858 d25 3.03034 -0.00008 -0.00235 0.00700 0.00465 3.03498 d26 0.97488 -0.00004 -0.00158 0.00918 0.00760 0.98248 d27 5.12158 -0.00014 -0.00208 0.00796 0.00587 5.12746 d28 3.77625 -0.00025 0.00049 -0.00008 0.00040 3.77665 d29 1.69768 -0.00022 0.00042 0.00015 0.00056 1.69824 d30 5.84601 -0.00034 0.00032 -0.00054 -0.00022 5.84579 d31 2.55138 -0.00005 0.00087 -0.01758 -0.01671 2.53467 d32 0.48945 0.00018 0.00149 -0.01746 -0.01597 0.47349 d33 4.61205 0.00034 0.00149 -0.01660 -0.01511 4.59693 d34 1.06803 -0.00006 0.00043 -0.00479 -0.00435 1.06368 d35 -1.05176 -0.00003 0.00032 -0.00487 -0.00455 -1.05632 d36 3.14695 -0.00006 0.00035 -0.00418 -0.00382 3.14313 d37 -4.29850 0.00000 -0.00646 0.05175 0.04529 -4.25321 d38 -0.10519 0.00007 -0.00668 0.05322 0.04654 -0.05865 d39 -2.18967 -0.00006 -0.00653 0.05216 0.04563 -2.14404 d5 10.04847 0.00004 0.00037 0.00313 0.00351 10.05198 d9 6.02139 0.01732 0.00000 0.00000 0.00000 6.02139 Item Value Threshold Converged? Maximum Force 0.001623 0.002500 YES RMS Force 0.000317 0.001667 YES Maximum Displacement 0.046538 0.010000 NO RMS Displacement 0.008128 0.006667 NO Predicted change in Energy=-2.549257D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.367915( 1) 3 3 N 2 1.338899( 2) 1 121.560( 42) 4 4 C 3 1.347048( 3) 2 119.282( 43) 1 0.547( 82) 0 5 5 C 4 1.360800( 4) 3 121.349( 44) 2 -0.833( 83) 0 6 6 C 1 1.399419( 5) 2 121.262( 45) 3 1.361( 84) 0 7 7 C 6 1.530184( 6) 1 123.497( 46) 2 184.901( 85) 0 8 8 Si 7 1.967203( 7) 6 110.155( 47) 1 575.936( 86) 0 9 9 C 8 1.890367( 8) 7 109.393( 48) 6 273.961( 87) 0 10 10 C 8 1.880191( 9) 7 114.919( 49) 6 155.836( 88) 0 11 11 C 8 1.886883( 10) 7 109.248( 50) 6 36.282( 89) 0 12 12 Si 7 1.940682( 11) 6 116.550( 51) 1 345.000( 90) 0 13 13 C 12 1.887504( 12) 7 109.004( 52) 6 169.759( 91) 0 14 14 C 12 1.901845( 13) 7 111.281( 53) 6 54.015( 92) 0 15 15 C 12 1.882530( 14) 7 109.735( 54) 6 293.190( 93) 0 16 16 C 3 1.495474( 15) 2 121.236( 55) 1 180.330( 94) 0 17 17 H 1 1.063112( 16) 2 117.597( 56) 3 180.773( 95) 0 18 18 H 2 1.068739( 17) 1 121.438( 57) 6 180.664( 96) 0 19 19 H 4 1.069487( 18) 3 116.687( 58) 2 178.669( 97) 0 20 20 H 5 1.064853( 19) 4 117.932( 59) 3 178.654( 98) 0 21 21 H 7 1.095322( 20) 6 105.585( 60) 1 462.900( 99) 0 22 22 H 9 1.088623( 21) 8 109.124( 61) 7 179.373(100) 0 23 23 H 9 1.085686( 22) 8 116.122( 62) 7 58.529(101) 0 24 24 H 9 1.088849( 23) 8 110.281( 63) 7 296.452(102) 0 25 25 H 10 1.089598( 24) 8 106.748( 64) 7 180.524(103) 0 26 26 H 10 1.084516( 25) 8 113.266( 65) 7 62.982(104) 0 27 27 H 10 1.084382( 26) 8 114.222( 66) 7 298.429(105) 0 28 28 H 11 1.088372( 27) 8 108.760( 67) 7 173.892(106) 0 29 29 H 11 1.088101( 28) 8 111.312( 68) 7 56.292(107) 0 30 30 H 11 1.084897( 29) 8 114.657( 69) 7 293.782(108) 0 31 31 H 13 1.087064( 30) 12 109.026( 70) 7 216.386(109) 0 32 32 H 13 1.083520( 31) 12 113.093( 71) 7 97.302(110) 0 33 33 H 13 1.087779( 32) 12 112.676( 72) 7 334.939(111) 0 34 34 H 14 1.087299( 33) 12 108.619( 73) 7 145.226(112) 0 35 35 H 14 1.088302( 34) 12 112.605( 74) 7 27.129(113) 0 36 36 H 14 1.087323( 35) 12 114.124( 75) 7 263.385(114) 0 37 37 H 15 1.088393( 36) 12 112.336( 76) 7 60.944(115) 0 38 38 H 15 1.086505( 37) 12 112.585( 77) 7 -60.523(116) 0 39 39 H 15 1.088309( 38) 12 109.844( 78) 7 180.088(117) 0 40 40 H 16 1.079300( 39) 3 109.001( 79) 2 -243.691(118) 0 41 41 H 16 1.077607( 40) 3 108.804( 80) 2 -3.361(119) 0 42 42 H 16 1.079182( 41) 3 108.990( 81) 2 -122.845(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.367915 3 7 0 1.140871 0.000000 2.068675 4 6 0 2.317191 0.011227 1.412411 5 6 0 2.369338 0.005656 0.052622 6 6 0 1.195888 -0.028409 -0.726236 7 6 0 1.260547 0.079095 -2.251269 8 14 0 2.705967 -1.057617 -2.950221 9 6 0 4.333377 -0.096501 -2.914460 10 6 0 2.491761 -1.602304 -4.736992 11 6 0 2.810940 -2.634510 -1.919340 12 14 0 -0.404835 -0.188248 -3.211101 13 6 0 -0.157293 0.296653 -5.018382 14 6 0 -1.768642 0.967707 -2.562402 15 6 0 -0.969226 -1.973955 -3.019704 16 6 0 1.132443 -0.007360 3.564107 17 1 0 -0.942075 0.012718 -0.492483 18 1 0 -0.911787 0.011087 1.925341 19 1 0 3.201985 0.032959 2.012803 20 1 0 3.327972 0.037240 -0.409909 21 1 0 1.577674 1.106379 -2.460671 22 1 0 5.131893 -0.733103 -3.291565 23 1 0 4.652295 0.267510 -1.942605 24 1 0 4.277267 0.765517 -3.577308 25 1 0 3.351812 -2.225372 -4.980555 26 1 0 2.488992 -0.775957 -5.439358 27 1 0 1.606856 -2.202974 -4.915942 28 1 0 3.536838 -3.304095 -2.376812 29 1 0 1.858856 -3.161071 -1.904000 30 1 0 3.119881 -2.482902 -0.890471 31 1 0 -1.066041 0.765582 -5.387152 32 1 0 0.048513 -0.550791 -5.661418 33 1 0 0.647532 1.015932 -5.153130 34 1 0 -2.400680 1.261493 -3.396931 35 1 0 -1.370198 1.884126 -2.131332 36 1 0 -2.428983 0.509016 -1.830402 37 1 0 -1.151788 -2.240929 -1.980476 38 1 0 -0.249097 -2.684032 -3.416815 39 1 0 -1.902364 -2.126266 -3.558657 40 1 0 1.585504 -0.922510 3.913571 41 1 0 0.111989 0.047687 3.905987 42 1 0 1.681321 0.849872 3.922603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367915 0.000000 3 N 2.362414 1.338899 0.000000 4 C 2.713744 2.317645 1.347048 0.000000 5 C 2.369929 2.709943 2.360854 1.360800 0.000000 6 C 1.399419 2.411726 2.795597 2.415099 1.408817 7 C 2.581365 3.833240 4.322325 3.813614 2.557875 8 Si 4.140606 5.204528 5.362593 4.508451 3.203270 9 C 5.223174 6.093127 5.918872 4.774769 3.559699 10 C 5.587070 6.785731 7.121052 6.359962 5.053803 11 C 4.304171 5.064392 5.063007 4.283022 3.324774 12 Si 3.241990 4.600729 5.504605 5.368992 4.287834 13 C 5.029602 6.395117 7.211075 6.896349 5.673061 14 C 3.260438 4.417232 5.554151 5.779968 4.988665 15 C 3.735573 4.907861 5.851547 5.863883 4.950157 16 C 3.739698 2.470980 1.495474 2.456373 3.722984 17 H 1.063112 2.085365 3.301265 3.775107 3.355987 18 H 2.130356 1.068739 2.057686 3.269464 3.777948 19 H 3.782217 3.266446 2.062135 1.069487 2.129872 20 H 3.353328 3.773253 3.305779 2.084035 1.064853 21 H 3.125385 4.286164 4.682932 4.092311 2.855690 22 H 6.140698 6.970260 6.722937 5.532085 4.400121 23 H 5.048676 5.716201 5.337793 4.095672 3.043254 24 H 5.628335 6.583028 6.503854 5.413700 4.170608 25 H 6.402566 7.515983 7.715710 6.851484 5.592460 26 H 6.031899 7.289455 7.667470 6.898979 5.548610 27 H 5.621527 6.849959 7.338604 6.742056 5.490542 28 H 5.392171 6.119579 6.034904 5.180455 4.268449 29 H 4.131940 4.914585 5.127379 4.612171 3.757275 30 H 4.085511 4.582441 4.340257 3.488303 2.765078 31 H 5.544724 6.881387 7.813189 7.632127 6.478461 32 H 5.688355 7.051046 7.826299 7.449954 6.192424 33 H 5.292085 6.631398 7.309581 6.848615 5.575404 34 H 4.346696 5.482553 6.633762 6.852097 6.019104 35 H 3.157522 4.203820 5.243611 5.446348 4.720427 36 H 3.083736 4.048245 5.310909 5.769731 5.179096 37 H 3.204788 4.190477 5.164656 5.349552 4.645316 38 H 4.352091 5.491786 6.263117 6.096857 5.111518 39 H 4.561144 5.693075 6.741598 6.861854 5.986140 40 H 4.322139 3.137708 2.110063 2.768218 4.047569 41 H 3.907884 2.540990 2.106321 3.328989 4.466074 42 H 4.351544 3.174201 2.109838 2.721896 4.020301 6 7 8 9 10 6 C 0.000000 7 C 1.530184 0.000000 8 Si 2.878492 1.967203 0.000000 9 C 3.825807 3.148482 1.890367 0.000000 10 C 4.499177 3.243734 1.880191 2.996767 0.000000 11 C 3.289932 3.142856 1.886883 3.122430 3.017696 12 Si 2.960138 1.940682 3.240517 4.748375 3.566254 13 C 4.512126 3.116812 3.782802 4.974653 3.271499 14 C 3.626595 3.172133 4.926913 6.204122 5.429995 15 C 3.705788 3.126883 3.788343 5.626145 3.881447 16 C 4.290864 5.817429 6.783472 7.226739 8.561533 17 H 2.151097 2.819447 4.527064 5.805885 5.693451 18 H 3.387435 4.708262 6.164526 7.137716 7.653356 19 H 3.395662 4.685468 5.105584 5.057146 6.981277 20 H 2.156422 2.768863 2.835276 2.702129 4.702234 21 H 2.107550 1.095322 2.489093 3.040846 3.654333 22 H 4.750752 4.090135 2.471223 1.088623 3.132900 23 H 3.676122 3.410971 2.561141 1.085686 3.996587 24 H 4.272449 3.366029 2.487175 1.088849 3.184254 25 H 5.251084 4.139198 2.429614 3.124790 1.089598 26 H 4.944134 3.521946 2.514401 3.199769 1.084516 27 H 4.738277 3.525373 2.526647 3.984605 1.084382 28 H 4.351387 4.079613 2.462886 3.348462 3.091719 29 H 3.411777 3.313193 2.497337 4.066432 3.294869 30 H 3.123021 3.445682 2.538766 3.356190 3.995711 31 H 5.241267 3.964598 4.846724 6.000926 4.322910 32 H 5.093660 3.673541 3.830081 5.110012 2.815973 33 H 4.581346 3.110346 3.659176 4.453606 3.229476 34 H 4.661733 4.014373 5.626336 6.886541 5.825210 35 H 3.495265 3.192701 5.093089 6.088262 5.818882 36 H 3.827231 3.738261 5.484163 6.875416 6.092591 37 H 3.461206 3.357858 4.150049 5.963047 4.613207 38 H 4.047163 3.357439 3.405192 5.286468 3.228824 39 H 4.692843 4.071473 4.769583 6.589340 4.579449 40 H 4.741205 6.254124 6.955957 7.406423 8.724429 41 H 4.757954 6.263544 7.413367 8.022431 9.115200 42 H 4.755915 6.236011 7.205840 7.394217 9.036513 11 12 13 14 15 11 C 0.000000 12 Si 4.241939 0.000000 13 C 5.196747 1.887504 0.000000 14 C 5.861917 1.901845 3.013071 0.000000 15 C 3.992090 1.882530 3.132029 3.082462 0.000000 16 C 6.307730 6.949776 8.684178 6.848442 7.185477 17 H 4.809247 2.778471 4.602202 2.424827 3.214725 18 H 5.969879 5.165247 6.990429 4.667886 5.328899 19 H 4.767604 6.351948 7.796912 6.820072 6.837603 20 H 3.111905 4.672405 5.783804 5.610212 5.414965 21 H 3.975957 2.483857 3.194941 3.350733 4.035799 22 H 3.299269 5.564054 5.658426 7.144357 6.231956 23 H 3.436983 5.233676 5.709062 6.488672 6.147016 24 H 4.056988 4.792270 4.686347 6.133835 5.944856 25 H 3.135438 4.625283 4.321558 6.500944 4.751790 26 H 3.993544 3.699293 2.886267 5.426297 4.387391 27 H 3.258169 3.318510 3.061185 5.194840 3.206925 28 H 1.088372 5.093263 5.795678 6.814020 4.742066 29 H 1.088101 3.958597 5.071497 5.535255 3.263753 30 H 1.084897 4.803580 5.958644 6.212867 4.638259 31 H 6.214284 2.466208 1.087064 2.917827 3.622050 32 H 5.096669 2.518138 1.083520 3.900230 3.168570 33 H 5.335115 2.515751 1.087779 3.542894 4.013083 34 H 6.672563 2.473798 2.931348 1.087299 3.558017 35 H 6.159945 2.528351 3.510878 1.088302 3.979292 36 H 6.111174 2.547485 3.920317 1.087323 3.116163 37 H 3.982695 2.507165 4.081325 3.318809 1.088393 38 H 3.407155 2.509086 3.384956 4.046510 1.086505 39 H 5.016065 2.473723 3.323644 3.253164 1.088309 40 H 6.201249 7.433810 9.181692 7.534019 7.463410 41 H 6.957942 7.139728 8.931901 6.798770 7.295290 42 H 6.895307 7.504630 9.144821 7.346524 7.949530 16 17 18 19 20 16 C 0.000000 17 H 4.556309 0.000000 18 H 2.620071 2.418014 0.000000 19 H 2.586731 4.842530 4.114760 0.000000 20 H 4.540390 4.270916 4.840417 2.425989 0.000000 21 H 6.143012 3.379200 5.160832 4.878789 2.900384 22 H 7.970104 6.729354 8.018479 5.696290 3.485901 23 H 6.541315 5.784873 6.781281 4.219439 2.038631 24 H 7.841369 6.109368 7.600960 5.739530 3.385848 25 H 9.102551 6.602220 8.418517 7.350480 5.100078 26 H 9.137469 6.071722 8.150063 7.529767 5.163384 27 H 8.772515 5.565369 7.618976 7.453277 5.318377 28 H 7.207226 5.883249 7.020629 5.524199 3.882893 29 H 6.354035 4.462122 5.692355 5.229451 3.823585 30 H 5.470054 4.783931 5.513903 3.842564 2.573977 31 H 9.249638 4.953782 7.352932 8.573920 6.679130 32 H 9.304866 5.293080 7.667907 8.317380 6.219243 33 H 8.790477 5.025428 7.317510 7.670857 5.535408 34 H 7.908792 3.481779 5.666295 7.884438 6.575602 35 H 6.502227 2.524140 4.491660 6.442478 5.333581 36 H 6.484684 2.060882 4.081106 6.834080 5.948353 37 H 6.399136 2.708695 4.514929 6.330259 5.265452 38 H 7.603058 4.037871 6.020088 6.983748 5.407608 39 H 8.027053 3.859901 5.968564 7.858612 6.477020 40 H 1.079300 5.164941 3.325827 2.671863 4.759180 41 H 1.077607 4.523142 2.229892 3.623871 5.382343 42 H 1.079182 5.203461 3.378879 2.574316 4.705580 21 22 23 24 25 21 H 0.000000 22 H 4.087365 0.000000 23 H 3.228837 1.746692 0.000000 24 H 2.941235 1.748685 1.749545 0.000000 25 H 4.538496 2.871976 4.139427 3.430888 0.000000 26 H 3.639541 3.405844 4.242167 3.006875 1.748074 27 H 4.120803 4.150302 4.921252 4.211291 1.746295 28 H 4.826762 3.160850 3.766848 4.307107 2.824421 29 H 4.312780 4.305012 4.422664 4.905788 3.545368 30 H 4.210328 3.588209 3.319646 4.371597 4.104741 31 H 3.958492 6.712074 6.694203 5.641496 5.350566 32 H 3.915268 5.611612 5.974445 4.894746 3.765578 33 H 2.850031 5.160818 5.187073 3.964958 4.224804 34 H 4.089980 7.792892 7.269630 6.698768 6.910662 35 H 3.066481 7.104451 6.238549 5.935991 6.877748 36 H 4.099681 7.800302 7.086284 6.934786 7.128670 37 H 4.345690 6.593720 6.323060 6.408060 5.411389 38 H 4.314918 5.725108 5.908345 5.693251 3.952492 39 H 4.875062 7.175864 7.162775 6.822800 5.444078 40 H 6.689351 8.032854 6.716857 8.136848 9.160937 41 H 6.618414 8.809871 7.407344 8.594447 9.727995 42 H 6.389266 8.152084 6.600492 7.936921 9.566289 26 27 28 29 30 26 H 0.000000 27 H 1.757415 0.000000 28 H 4.107146 3.374090 0.000000 29 H 4.310985 3.170686 1.749180 0.000000 30 H 4.899393 4.309527 1.748548 1.754234 0.000000 31 H 3.875220 4.022281 6.841850 6.008825 6.949441 32 H 2.460884 2.390371 5.526095 4.920273 5.994021 33 H 2.585298 3.367182 5.892255 5.428766 6.043559 34 H 5.677288 5.510923 7.559058 6.319142 7.125968 35 H 5.736935 5.772459 7.145411 5.994370 6.385254 36 H 6.233955 5.758771 7.101366 5.644512 6.373769 37 H 5.231185 4.028464 4.823963 3.149046 4.415180 38 H 3.902379 2.433796 3.974844 2.638113 4.215788 39 H 4.964311 3.763341 5.689373 4.237392 5.698188 40 H 9.397609 8.921903 7.003469 6.239392 5.279011 41 H 9.678017 9.226405 7.901747 6.863208 6.201396 42 H 9.536349 9.351219 7.770522 7.075909 6.028476 31 32 33 34 35 31 H 0.000000 32 H 1.746508 0.000000 33 H 1.747505 1.752656 0.000000 34 H 2.447073 3.796159 3.526490 0.000000 35 H 3.456011 4.516976 3.735808 1.746798 0.000000 36 H 3.817579 4.683787 4.556581 1.738113 1.761395 37 H 4.544437 4.224527 4.889830 3.979075 4.133586 38 H 4.055794 3.110873 4.184313 4.494093 4.876207 39 H 3.522161 3.272560 4.349451 3.428030 4.289953 40 H 9.817525 9.704686 9.318928 8.608308 7.290695 41 H 9.394976 9.586316 9.126441 7.817893 6.482177 42 H 9.707040 9.822493 9.135930 8.390932 6.857957 36 37 38 39 40 36 H 0.000000 37 H 3.035778 0.000000 38 H 4.179015 1.753357 0.000000 39 H 3.195137 1.751333 1.750576 0.000000 40 H 7.152524 6.631047 7.759077 8.333573 0.000000 41 H 6.290909 6.440912 7.824072 8.031476 1.764252 42 H 7.078690 7.240573 8.371501 8.813027 1.774993 41 42 41 H 0.000000 42 H 1.762549 0.000000 Interatomic angles: C1-C2-N3=121.5596 C2-N3-C4=119.2823 N3-C4-C5=121.3494 C2-C1-C6=121.2622 C1-C6-C7=123.4969 C6-C7-Si8=110.1548 C7-Si8-C9=109.3929 C7-Si8-C10=114.919 C9-Si8-C10=105.2688 C7-Si8-C11=109.2483 C9-Si8-C11=111.5104 C10-Si8-C11=106.465 C6-C7-Si12=116.5501 Si8-C7-Si12=112.0367 C7-Si12-C13=109.0038 C7-Si12-C14=111.2811 C13-Si12-C14=105.3368 C7-Si12-C15=109.7345 C13-Si12-C15=112.3557 C14-Si12-C15=109.0794 C2-N3-C16=121.2363 C4-N3-C16=119.481 C2-C1-H17=117.5968 C6-C1-H17=121.1383 C1-C2-H18=121.4379 N3-C2-H18=116.999 N3-C4-H19=116.6875 C5-C4-H19=121.9613 C4-C5-H20=117.9315 C6-C7-H21=105.5846 Si8-C7-H21=105.146 Si12-C7-H21=106.4455 Si8-C9-H22=109.1235 Si8-C9-H23=116.1223 H22-C9-H23=106.8989 Si8-C9-H24=110.2815 H22-C9-H24=106.8506 H23-C9-H24=107.1356 Si8-C10-H25=106.7479 Si8-C10-H26=113.2665 H25-C10-H26=107.035 Si8-C10-H27=114.2216 H25-C10-H27=106.887 H26-C10-H27=108.2466 Si8-C11-H28=108.7602 Si8-C11-H29=111.3121 H28-C11-H29=106.9652 Si8-C11-H30=114.6568 H28-C11-H30=107.1375 H29-C11-H30=107.6634 Si12-C13-H31=109.0263 Si12-C13-H32=113.0933 H31-C13-H32=107.1482 Si12-C13-H33=112.6758 H31-C13-H33=106.9329 H32-C13-H33=107.6449 Si12-C14-H34=108.6191 Si12-C14-H35=112.6049 H34-C14-H35=106.8165 Si12-C14-H36=114.1244 H34-C14-H36=106.1211 H35-C14-H36=108.1145 Si12-C15-H37=112.3362 Si12-C15-H38=112.5855 H37-C15-H38=107.4485 Si12-C15-H39=109.8442 H37-C15-H39=107.1396 H38-C15-H39=107.2073 N3-C16-H40=109.0011 N3-C16-H41=108.8042 H40-C16-H41=109.761 N3-C16-H42=108.9902 H40-C16-H42=110.6383 H41-C16-H42=109.6129 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.612910 1.212347 0.039648 2 6 0 2.970990 1.200700 0.202970 3 7 0 3.690553 0.088295 0.009490 4 6 0 3.064912 -1.044201 -0.365431 5 6 0 1.715333 -1.084554 -0.535087 6 6 0 0.913538 0.051812 -0.310224 7 6 0 -0.586509 0.028284 -0.611504 8 14 0 -1.384203 -1.644549 0.048193 9 6 0 -1.201414 -2.988949 -1.268114 10 6 0 -3.226801 -1.554322 0.411251 11 6 0 -0.544392 -2.139380 1.663800 12 14 0 -1.605751 1.586432 -0.064175 13 6 0 -3.337715 1.479906 -0.806888 14 6 0 -0.853975 3.185233 -0.768221 15 6 0 -1.637987 1.697028 1.814827 16 6 0 5.174190 0.081943 0.197169 17 1 0 1.105780 2.133282 0.197460 18 1 0 3.506662 2.082925 0.480348 19 1 0 3.682038 -1.902107 -0.529608 20 1 0 1.279883 -2.002622 -0.853594 21 1 0 -0.666704 -0.027166 -1.702478 22 1 0 -1.634151 -3.915279 -0.894282 23 1 0 -0.186980 -3.217816 -1.579976 24 1 0 -1.759072 -2.718836 -2.163463 25 1 0 -3.524075 -2.538168 0.773051 26 1 0 -3.826782 -1.344297 -0.467434 27 1 0 -3.493751 -0.840968 1.183098 28 1 0 -1.062323 -3.002636 2.077429 29 1 0 -0.611119 -1.344471 2.403821 30 1 0 0.501404 -2.410814 1.565643 31 1 0 -3.667556 2.478634 -1.081582 32 1 0 -4.071707 1.079286 -0.117850 33 1 0 -3.369902 0.875788 -1.710917 34 1 0 -1.661087 3.876888 -0.997140 35 1 0 -0.309670 3.018451 -1.695754 36 1 0 -0.195099 3.707640 -0.078842 37 1 0 -0.641511 1.800178 2.240263 38 1 0 -2.100883 0.828986 2.276046 39 1 0 -2.210517 2.569478 2.123788 40 1 0 5.422750 -0.583419 1.009820 41 1 0 5.498775 1.082101 0.432891 42 1 0 5.642611 -0.244537 -0.718596 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5685033 0.3057466 0.2300454 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1424.1986393122 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65815989 A.U. after 10 cycles Convg = 0.4500D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000686039 -0.008653090 -0.000574541 2 6 -0.000078322 0.000097669 -0.000040790 3 7 0.000415563 -0.000154968 0.000001513 4 6 -0.000075352 0.000009299 0.000112374 5 6 0.000017723 -0.000394769 -0.000303719 6 6 0.000487805 0.016680785 0.001407320 7 6 0.000873512 -0.013523263 -0.000908015 8 14 0.000268123 0.000030035 0.000070132 9 6 -0.000073119 0.000117705 0.000046944 10 6 -0.000266877 0.000125997 -0.000139059 11 6 -0.000173628 0.000111694 0.000147902 12 14 -0.001043804 0.005872348 0.000127673 13 6 0.000227397 -0.000194546 -0.000039885 14 6 -0.000091969 0.000260484 0.000019649 15 6 0.000042483 -0.000166632 -0.000394132 16 6 -0.000168281 0.000140253 0.000017692 17 1 0.000141190 -0.000003611 0.000213773 18 1 -0.000015900 -0.000036461 0.000040236 19 1 -0.000016502 -0.000016433 -0.000029500 20 1 0.000021740 -0.000182139 -0.000004049 21 1 0.000154570 -0.000090157 0.000048245 22 1 -0.000042859 -0.000028481 -0.000056388 23 1 0.000138106 -0.000102021 -0.000043428 24 1 -0.000060748 0.000045388 0.000041299 25 1 -0.000031023 0.000068953 -0.000046956 26 1 -0.000063454 0.000158891 -0.000067434 27 1 -0.000113172 -0.000028840 -0.000035962 28 1 -0.000006198 0.000035221 0.000042019 29 1 0.000036790 0.000035255 0.000081828 30 1 0.000088979 0.000133686 0.000164116 31 1 0.000045573 -0.000161427 -0.000021274 32 1 0.000333757 -0.000138239 -0.000089328 33 1 -0.000014175 0.000134158 0.000005251 34 1 0.000003504 -0.000058835 0.000051390 35 1 -0.000105265 0.000027559 -0.000111357 36 1 0.000025118 -0.000132549 0.000149561 37 1 0.000024365 0.000105178 0.000017628 38 1 -0.000204692 -0.000040130 0.000039555 39 1 0.000006161 -0.000047702 0.000066244 40 1 -0.000017933 0.000029290 -0.000013361 41 1 -0.000043064 -0.000034082 0.000017376 42 1 0.000039918 -0.000031471 -0.000010543 ------------------------------------------------------------------- Cartesian Forces: Max 0.016680785 RMS 0.002141769 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000213( 1) 3 N 2 0.000037( 2) 1 -0.000709( 42) 4 C 3 0.000059( 3) 2 -0.000511( 43) 1 -0.002899( 82) 0 5 C 4 0.000311( 4) 3 0.000061( 44) 2 -0.001243( 83) 0 6 C 1 -0.000087( 5) 2 -0.001210( 45) 3 -0.003115( 84) 0 7 C 6 0.000307( 6) 1 0.001430( 46) 2 -0.001348( 85) 0 8 Si 7 -0.000699( 7) 6 0.001675( 47) 1 -0.000586( 86) 0 9 C 8 -0.000017( 8) 7 0.000105( 48) 6 -0.000074( 87) 0 10 C 8 0.000235( 9) 7 -0.002292( 49) 6 0.000430( 88) 0 11 C 8 -0.000029( 10) 7 -0.001477( 50) 6 -0.001618( 89) 0 12 Si 7 -0.000019( 11) 6 0.004081( 51) 1 0.017537( 90) 0 13 C 12 0.000124( 12) 7 -0.001796( 52) 6 0.001485( 91) 0 14 C 12 0.000217( 13) 7 0.000170( 53) 6 -0.000243( 92) 0 15 C 12 0.000154( 14) 7 0.000780( 54) 6 -0.000233( 93) 0 16 C 3 0.000012( 15) 2 -0.000491( 55) 1 -0.000243( 94) 0 17 H 1 -0.000224( 16) 2 -0.000249( 56) 3 -0.000003( 95) 0 18 H 2 0.000034( 17) 1 0.000053( 57) 6 0.000063( 96) 0 19 H 4 -0.000031( 18) 3 0.000031( 58) 2 0.000029( 97) 0 20 H 5 0.000016( 19) 4 -0.000004( 59) 3 0.000325( 98) 0 21 H 7 -0.000049( 20) 6 -0.000075( 60) 1 0.000349( 99) 0 22 H 9 0.000005( 21) 8 -0.000118( 61) 7 0.000098( 100) 0 23 H 9 -0.000033( 22) 8 0.000184( 62) 7 0.000275( 101) 0 24 H 9 0.000014( 23) 8 -0.000073( 63) 7 0.000150( 102) 0 25 H 10 -0.000053( 24) 8 0.000094( 64) 7 -0.000108( 103) 0 26 H 10 0.000165( 25) 8 -0.000089( 65) 7 -0.000130( 104) 0 27 H 10 0.000114( 26) 8 0.000019( 66) 7 0.000079( 105) 0 28 H 11 -0.000043( 27) 8 0.000016( 67) 7 0.000065( 106) 0 29 H 11 -0.000048( 28) 8 0.000077( 68) 7 -0.000143( 107) 0 30 H 11 0.000200( 29) 8 -0.000226( 69) 7 -0.000048( 108) 0 31 H 13 -0.000101( 30) 12 0.000038( 70) 7 -0.000262( 109) 0 32 H 13 0.000225( 31) 12 0.000013( 71) 7 -0.000559( 110) 0 33 H 13 0.000078( 32) 12 -0.000005( 72) 7 -0.000210( 111) 0 34 H 14 -0.000057( 33) 12 -0.000005( 73) 7 0.000103( 112) 0 35 H 14 -0.000059( 34) 12 0.000172( 74) 7 0.000222( 113) 0 36 H 14 0.000141( 35) 12 -0.000237( 75) 7 0.000160( 114) 0 37 H 15 -0.000013( 36) 12 -0.000223( 76) 7 0.000011( 115) 0 38 H 15 -0.000124( 37) 12 0.000336( 77) 7 -0.000103( 116) 0 39 H 15 -0.000031( 38) 12 0.000133( 78) 7 -0.000076( 117) 0 40 H 16 -0.000037( 39) 3 -0.000003( 79) 2 -0.000006( 118) 0 41 H 16 0.000045( 40) 3 0.000007( 80) 2 0.000070( 119) 0 42 H 16 -0.000008( 41) 3 -0.000017( 81) 2 -0.000098( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.017536867 RMS 0.001761561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 65 out of a maximum of 130 on scan point 19 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 59 60 61 62 63 65 64 Trust test=-8.99D-01 RLast= 8.90D-02 DXMaxT set to 5.00D-02 Eigenvalues --- 0.00162 0.00350 0.00411 0.00552 0.00670 Eigenvalues --- 0.01126 0.01641 0.02973 0.03656 0.04196 Eigenvalues --- 0.06071 0.07490 0.07792 0.07874 0.07982 Eigenvalues --- 0.08248 0.08293 0.08391 0.08475 0.08840 Eigenvalues --- 0.09051 0.09327 0.09498 0.09732 0.10070 Eigenvalues --- 0.10609 0.11833 0.13200 0.14047 0.15909 Eigenvalues --- 0.17170 0.17804 0.18319 0.18513 0.18757 Eigenvalues --- 0.18956 0.19595 0.19841 0.20033 0.20182 Eigenvalues --- 0.20678 0.21777 0.22052 0.22687 0.23273 Eigenvalues --- 0.23605 0.24508 0.26871 0.28437 0.29509 Eigenvalues --- 0.30034 0.30206 0.30380 0.30755 0.31230 Eigenvalues --- 0.31716 0.31762 0.31996 0.32476 0.32648 Eigenvalues --- 0.33140 0.33332 0.33397 0.33727 0.33929 Eigenvalues --- 0.34150 0.34270 0.34755 0.35121 0.35178 Eigenvalues --- 0.35639 0.36405 0.36620 0.37433 0.37622 Eigenvalues --- 0.38163 0.38386 0.38414 0.38427 0.38462 Eigenvalues --- 0.38498 0.38526 0.38548 0.38622 0.38641 Eigenvalues --- 0.38705 0.38853 0.39140 0.39290 0.39355 Eigenvalues --- 0.39546 0.40020 0.40223 0.40625 0.40823 Eigenvalues --- 0.41174 0.41252 0.41301 0.41327 0.41612 Eigenvalues --- 0.43228 0.44482 0.46366 0.47277 0.49132 Eigenvalues --- 0.51384 0.51789 0.54015 0.56295 0.58109 Eigenvalues --- 0.61626 0.68877 0.74310 0.79320 0.83982 Eigenvalues --- 1.16275 2.15533 3.50423 24.157681000.00000 RFO step: Lambda=-4.95336041D-05. Quartic linear search produced a step of -0.75584. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.405 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.58498 -0.00021 -0.00003 -0.00006 -0.00010 2.58489 r2 2.53015 0.00004 0.00018 0.00004 0.00022 2.53038 r3 2.54555 0.00006 -0.00014 -0.00003 -0.00017 2.54538 r4 2.57154 0.00031 0.00011 0.00002 0.00013 2.57167 r5 2.64452 -0.00009 -0.00013 0.00003 -0.00010 2.64442 r6 2.89163 0.00031 0.00020 -0.00011 0.00009 2.89171 r7 3.71747 -0.00070 -0.00122 0.00097 -0.00025 3.71723 r8 3.57228 -0.00002 0.00003 -0.00019 -0.00016 3.57212 r9 3.55305 0.00023 0.00039 -0.00007 0.00032 3.55337 r10 3.56569 -0.00003 0.00003 0.00015 0.00018 3.56587 r11 3.66736 -0.00002 -0.00035 0.00008 -0.00027 3.66709 r12 3.56686 0.00012 0.00024 -0.00017 0.00007 3.56694 r13 3.59397 0.00022 -0.00043 -0.00043 -0.00086 3.59310 r14 3.55747 0.00015 0.00031 0.00000 0.00031 3.55778 r15 2.82604 0.00001 0.00001 0.00001 0.00002 2.82606 r16 2.00899 -0.00022 -0.00031 0.00002 -0.00029 2.00870 r17 2.01962 0.00003 0.00003 0.00001 0.00004 2.01966 r18 2.02104 -0.00003 -0.00004 -0.00001 -0.00005 2.02099 r19 2.01228 0.00002 0.00012 -0.00001 0.00010 2.01238 r20 2.06986 -0.00005 -0.00004 -0.00002 -0.00007 2.06979 r21 2.05720 0.00000 0.00006 -0.00002 0.00004 2.05724 r22 2.05165 -0.00003 -0.00002 0.00007 0.00005 2.05170 r23 2.05763 0.00001 0.00000 -0.00001 -0.00001 2.05761 r24 2.05904 -0.00005 -0.00008 0.00000 -0.00008 2.05896 r25 2.04944 0.00016 0.00031 -0.00013 0.00018 2.04962 r26 2.04919 0.00011 -0.00020 0.00011 -0.00009 2.04909 r27 2.05673 -0.00004 -0.00011 0.00001 -0.00010 2.05662 r28 2.05621 -0.00005 -0.00013 0.00006 -0.00006 2.05615 r29 2.05016 0.00020 0.00032 -0.00009 0.00022 2.05038 r30 2.05425 -0.00010 -0.00016 0.00011 -0.00005 2.05420 r31 2.04756 0.00022 0.00026 -0.00027 0.00000 2.04755 r32 2.05560 0.00008 -0.00002 0.00010 0.00009 2.05569 r33 2.05470 -0.00006 -0.00003 0.00021 0.00018 2.05488 r34 2.05659 -0.00006 -0.00004 0.00008 0.00004 2.05663 r35 2.05474 0.00014 0.00011 -0.00042 -0.00030 2.05444 r36 2.05677 -0.00001 -0.00002 -0.00003 -0.00005 2.05671 r37 2.05320 -0.00012 0.00011 0.00000 0.00011 2.05331 r38 2.05661 -0.00003 -0.00007 -0.00001 -0.00008 2.05653 r39 2.03958 -0.00004 0.00007 -0.00004 0.00003 2.03961 r40 2.03638 0.00004 0.00005 0.00001 0.00006 2.03645 r41 2.03936 -0.00001 -0.00012 0.00002 -0.00010 2.03926 a1 2.12162 -0.00071 0.00018 -0.00006 0.00012 2.12173 a2 2.08187 -0.00051 0.00007 -0.00002 0.00005 2.08192 a3 2.11795 0.00006 -0.00021 0.00005 -0.00016 2.11779 a4 2.11642 -0.00121 -0.00031 0.00011 -0.00021 2.11622 a5 2.15543 0.00143 0.00160 -0.00023 0.00136 2.15679 a6 1.92256 0.00168 -0.00048 -0.00041 -0.00090 1.92167 a7 1.90927 0.00011 -0.00001 -0.00014 -0.00015 1.90912 a8 2.00571 -0.00229 -0.00148 0.00086 -0.00062 2.00510 a9 1.90674 -0.00148 -0.00309 0.00077 -0.00232 1.90442 a10 2.03418 0.00408 0.00278 -0.00045 0.00233 2.03651 a11 1.90247 -0.00180 -0.00113 0.00104 -0.00009 1.90239 a12 1.94222 0.00017 0.00123 0.00039 0.00162 1.94384 a13 1.91523 0.00078 0.00034 -0.00042 -0.00008 1.91515 a14 2.11597 -0.00049 -0.00059 -0.00019 -0.00078 2.11519 a15 2.05245 -0.00025 -0.00003 0.00006 0.00003 2.05249 a16 2.11949 0.00005 0.00005 0.00004 0.00009 2.11958 a17 2.03658 0.00003 0.00013 0.00002 0.00015 2.03673 a18 2.05829 0.00000 0.00016 -0.00005 0.00011 2.05840 a19 1.84280 -0.00007 -0.00057 0.00007 -0.00050 1.84230 a20 1.90456 -0.00012 -0.00018 -0.00022 -0.00040 1.90417 a21 2.02672 0.00018 0.00021 -0.00043 -0.00022 2.02650 a22 1.92477 -0.00007 -0.00015 0.00056 0.00041 1.92519 a23 1.86310 0.00009 0.00073 -0.00025 0.00047 1.86357 a24 1.97687 -0.00009 -0.00142 0.00042 -0.00101 1.97587 a25 1.99354 0.00002 0.00081 -0.00033 0.00048 1.99403 a26 1.89822 0.00002 0.00152 -0.00047 0.00105 1.89927 a27 1.94276 0.00008 0.00119 -0.00010 0.00108 1.94385 a28 2.00114 -0.00023 -0.00269 0.00062 -0.00207 1.99907 a29 1.90287 0.00004 0.00037 -0.00081 -0.00044 1.90243 a30 1.97385 0.00001 -0.00084 0.00127 0.00042 1.97427 a31 1.96656 -0.00001 0.00049 -0.00053 -0.00004 1.96652 a32 1.89576 -0.00001 -0.00083 -0.00097 -0.00180 1.89396 a33 1.96533 0.00017 0.00078 -0.00238 -0.00160 1.96373 a34 1.99185 -0.00024 -0.00023 0.00384 0.00361 1.99546 a35 1.96064 -0.00022 -0.00084 0.00043 -0.00041 1.96023 a36 1.96499 0.00034 0.00030 -0.00026 0.00004 1.96503 a37 1.91714 0.00013 0.00067 -0.00004 0.00064 1.91778 a38 1.90243 0.00000 0.00010 -0.00004 0.00006 1.90249 a39 1.89899 0.00001 0.00003 0.00002 0.00005 1.89904 a40 1.90224 -0.00002 -0.00012 0.00002 -0.00010 1.90214 d1 0.00956 -0.00290 -0.00029 0.00003 -0.00025 0.00930 d2 -0.01455 -0.00124 0.00040 -0.00003 0.00038 -0.01417 d3 0.02375 -0.00312 -0.00093 0.00020 -0.00073 0.02302 d4 3.22712 -0.00135 -0.00032 0.00070 0.00038 3.22751 d6 4.78152 -0.00007 -0.00201 -0.00122 -0.00323 4.77828 d7 2.71986 0.00043 -0.00129 -0.00204 -0.00333 2.71653 d8 0.63323 -0.00162 -0.00523 -0.00067 -0.00590 0.62734 d10 2.96286 0.00149 0.00740 0.00167 0.00907 2.97193 d11 0.94274 -0.00024 0.00364 0.00497 0.00861 0.95135 d12 5.11713 -0.00023 0.00423 0.00331 0.00754 5.12467 d13 3.14735 -0.00024 0.00229 -0.00108 0.00121 3.14856 d14 3.15509 0.00000 0.00022 -0.00033 -0.00011 3.15499 d15 3.15318 0.00006 -0.00033 0.00002 -0.00030 3.15288 d16 3.11836 0.00003 0.00010 -0.00001 0.00008 3.11845 d17 3.11810 0.00032 -0.00028 -0.00005 -0.00033 3.11777 d18 8.07912 0.00035 -0.00164 0.00151 -0.00013 8.07899 d19 3.13064 0.00010 -0.00831 0.00890 0.00059 3.13123 d20 1.02152 0.00027 -0.00847 0.00966 0.00118 1.02271 d21 5.17406 0.00015 -0.00859 0.00921 0.00062 5.17468 d22 3.15074 -0.00011 -0.00114 0.00051 -0.00062 3.15011 d23 1.09924 -0.00013 -0.00062 0.00038 -0.00024 1.09900 d24 5.20858 0.00008 0.00001 0.00011 0.00013 5.20870 d25 3.03498 0.00006 -0.00351 -0.00251 -0.00602 3.02896 d26 0.98248 -0.00014 -0.00575 -0.00202 -0.00776 0.97472 d27 5.12746 -0.00005 -0.00444 -0.00250 -0.00694 5.12052 d28 3.77665 -0.00026 -0.00031 -0.00694 -0.00724 3.76941 d29 1.69824 -0.00056 -0.00043 -0.00708 -0.00750 1.69074 d30 5.84579 -0.00021 0.00016 -0.00791 -0.00775 5.83804 d31 2.53467 0.00010 0.01263 0.02336 0.03599 2.57066 d32 0.47349 0.00022 0.01207 0.02560 0.03767 0.51115 d33 4.59693 0.00016 0.01142 0.02543 0.03686 4.63379 d34 1.06368 0.00001 0.00329 -0.00102 0.00227 1.06595 d35 -1.05632 -0.00010 0.00344 -0.00096 0.00249 -1.05383 d36 3.14313 -0.00008 0.00289 -0.00075 0.00214 3.14527 d37 -4.25321 -0.00001 -0.03423 0.00717 -0.02706 -4.28027 d38 -0.05865 0.00007 -0.03518 0.00738 -0.02780 -0.08645 d39 -2.14404 -0.00010 -0.03449 0.00705 -0.02743 -2.17148 d5 10.05198 -0.00059 -0.00265 0.00086 -0.00180 10.05018 d9 6.02139 0.01754 0.00000 0.00000 0.00000 6.02139 Item Value Threshold Converged? Maximum Force 0.004081 0.002500 NO RMS Force 0.000738 0.001667 YES Maximum Displacement 0.037669 0.010000 NO RMS Displacement 0.007630 0.006667 NO Predicted change in Energy=-1.168628D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.367864( 1) 3 3 N 2 1.339017( 2) 1 121.566( 42) 4 4 C 3 1.346955( 3) 2 119.285( 43) 1 0.533( 82) 0 5 5 C 4 1.360869( 4) 3 121.340( 44) 2 -0.812( 83) 0 6 6 C 1 1.399369( 5) 2 121.250( 45) 3 1.319( 84) 0 7 7 C 6 1.530229( 6) 1 123.575( 46) 2 184.923( 85) 0 8 8 Si 7 1.967073( 7) 6 110.103( 47) 1 575.833( 86) 0 9 9 C 8 1.890282( 8) 7 109.384( 48) 6 273.775( 87) 0 10 10 C 8 1.880363( 9) 7 114.884( 49) 6 155.645( 88) 0 11 11 C 8 1.886978( 10) 7 109.115( 50) 6 35.944( 89) 0 12 12 Si 7 1.940541( 11) 6 116.684( 51) 1 345.000( 90) 0 13 13 C 12 1.887542( 12) 7 108.999( 52) 6 170.279( 91) 0 14 14 C 12 1.901389( 13) 7 111.374( 53) 6 54.508( 92) 0 15 15 C 12 1.882695( 14) 7 109.730( 54) 6 293.622( 93) 0 16 16 C 3 1.495485( 15) 2 121.192( 55) 1 180.399( 94) 0 17 17 H 1 1.062958( 16) 2 117.599( 56) 3 180.767( 95) 0 18 18 H 2 1.068760( 17) 1 121.443( 57) 6 180.647( 96) 0 19 19 H 4 1.069460( 18) 3 116.696( 58) 2 178.674( 97) 0 20 20 H 5 1.064907( 19) 4 117.938( 59) 3 178.635( 98) 0 21 21 H 7 1.095287( 20) 6 105.556( 60) 1 462.892( 99) 0 22 22 H 9 1.088644( 21) 8 109.101( 61) 7 179.406(100) 0 23 23 H 9 1.085712( 22) 8 116.110( 62) 7 58.597(101) 0 24 24 H 9 1.088841( 23) 8 110.305( 63) 7 296.487(102) 0 25 25 H 10 1.089554( 24) 8 106.775( 64) 7 180.488(103) 0 26 26 H 10 1.084613( 25) 8 113.209( 65) 7 62.968(104) 0 27 27 H 10 1.084334( 26) 8 114.249( 66) 7 298.437(105) 0 28 28 H 11 1.088318( 27) 8 108.820( 67) 7 173.547(106) 0 29 29 H 11 1.088067( 28) 8 111.374( 68) 7 55.847(107) 0 30 30 H 11 1.085015( 29) 8 114.538( 69) 7 293.384(108) 0 31 31 H 13 1.087037( 30) 12 109.001( 70) 7 215.971(109) 0 32 32 H 13 1.083518( 31) 12 113.118( 71) 7 96.872(110) 0 33 33 H 13 1.087825( 32) 12 112.673( 72) 7 334.495(111) 0 34 34 H 14 1.087395( 33) 12 108.516( 73) 7 147.288(112) 0 35 35 H 14 1.088323( 34) 12 112.513( 74) 7 29.287(113) 0 36 36 H 14 1.087163( 35) 12 114.331( 75) 7 265.497(114) 0 37 37 H 15 1.088366( 36) 12 112.313( 76) 7 61.074(115) 0 38 38 H 15 1.086563( 37) 12 112.588( 77) 7 -60.380(116) 0 39 39 H 15 1.088266( 38) 12 109.881( 78) 7 180.211(117) 0 40 40 H 16 1.079316( 39) 3 109.005( 79) 2 -245.242(118) 0 41 41 H 16 1.077642( 40) 3 108.807( 80) 2 -4.953(119) 0 42 42 H 16 1.079128( 41) 3 108.985( 81) 2 -124.416(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.367864 3 7 0 1.140890 0.000000 2.068818 4 6 0 2.317241 0.010927 1.412795 5 6 0 2.369400 0.005489 0.052937 6 6 0 1.196016 -0.027536 -0.725962 7 6 0 1.263024 0.080351 -2.250912 8 14 0 2.712450 -1.053466 -2.945892 9 6 0 4.336459 -0.086715 -2.911887 10 6 0 2.499866 -1.603459 -4.731412 11 6 0 2.821830 -2.623647 -1.905096 12 14 0 -0.398449 -0.186804 -3.217265 13 6 0 -0.139505 0.284244 -5.026651 14 6 0 -1.762505 0.977404 -2.585405 15 6 0 -0.969881 -1.969608 -3.018226 16 6 0 1.131126 -0.008910 3.564245 17 1 0 -0.941923 0.012616 -0.492444 18 1 0 -0.911762 0.010694 1.925379 19 1 0 3.202005 0.032589 2.013186 20 1 0 3.328036 0.037126 -0.409711 21 1 0 1.579912 1.107930 -2.459037 22 1 0 5.136997 -0.721753 -3.287404 23 1 0 4.653965 0.280015 -1.940564 24 1 0 4.277967 0.773726 -3.576564 25 1 0 3.361964 -2.223963 -4.974083 26 1 0 2.494373 -0.778135 -5.435113 27 1 0 1.616944 -2.207267 -4.909302 28 1 0 3.544885 -3.297341 -2.360906 29 1 0 1.869620 -3.149506 -1.879398 30 1 0 3.137038 -2.463285 -0.879335 31 1 0 -1.047079 0.747634 -5.405107 32 1 0 0.073371 -0.567464 -5.661701 33 1 0 0.664024 1.005029 -5.161458 34 1 0 -2.409242 1.236713 -3.420221 35 1 0 -1.364563 1.911269 -2.192996 36 1 0 -2.408353 0.540938 -1.827578 37 1 0 -1.160456 -2.228812 -1.978497 38 1 0 -0.249134 -2.684588 -3.405454 39 1 0 -1.899737 -2.123134 -3.562395 40 1 0 1.559571 -0.936124 3.913003 41 1 0 0.112270 0.073427 3.905513 42 1 0 1.702500 0.832863 3.924061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367864 0.000000 3 N 2.362549 1.339017 0.000000 4 C 2.713985 2.317702 1.346955 0.000000 5 C 2.369998 2.709819 2.360730 1.360869 0.000000 6 C 1.399369 2.411497 2.795460 2.415141 1.408760 7 C 2.582303 3.833696 4.322204 3.812997 2.556833 8 Si 4.140708 5.203429 5.359750 4.504140 3.198758 9 C 5.224125 6.093329 5.918328 4.773851 3.559214 10 C 5.586293 6.783920 7.117656 6.355382 5.049330 11 C 4.298330 5.055543 5.049860 4.266614 3.309222 12 Si 3.247222 4.606198 5.508824 5.371362 4.288611 13 C 5.036614 6.402349 7.215670 6.897592 5.672260 14 C 3.278119 4.437350 5.571967 5.793446 4.997811 15 C 3.732253 4.904876 5.849165 5.861880 4.948116 16 C 3.739434 2.470550 1.495485 2.456827 3.723279 17 H 1.062958 2.085215 3.301263 3.775194 3.355943 18 H 2.130378 1.068760 2.057685 3.269435 3.777842 19 H 3.782435 3.266548 2.062123 1.069460 2.129915 20 H 3.353367 3.773192 3.305767 2.084207 1.064907 21 H 3.125779 4.285884 4.682064 4.091229 2.854589 22 H 6.141391 6.970020 6.721526 5.529892 4.398449 23 H 5.050107 5.716947 5.338094 4.096059 3.044445 24 H 5.629518 6.583846 6.504633 5.414796 4.172062 25 H 6.402368 7.514593 7.712435 6.846780 5.588075 26 H 6.030576 7.287515 7.664620 6.895494 5.545122 27 H 5.620301 6.847579 7.334359 6.736447 5.485098 28 H 5.386330 6.110842 6.022800 5.166485 4.256418 29 H 4.116674 4.894852 5.102827 4.585546 3.733322 30 H 4.084362 4.578066 4.329433 3.470973 2.748317 31 H 5.556124 6.894089 7.823409 7.638402 6.481771 32 H 5.690541 7.052814 7.824484 7.444326 6.185234 33 H 5.300156 6.639507 7.315352 6.851435 5.576496 34 H 4.362547 5.500878 6.653003 6.870243 6.034415 35 H 3.213131 4.265525 5.300312 5.492605 4.755911 36 H 3.071290 4.037775 5.298268 5.754318 5.162361 37 H 3.198235 4.184781 5.161836 5.348987 4.645289 38 H 4.343524 5.482120 6.253546 6.088317 5.104283 39 H 4.561509 5.694221 6.742676 6.862190 5.985583 40 H 4.315111 3.128310 2.110128 2.778850 4.054944 41 H 3.907816 2.541193 2.106394 3.328580 4.465601 42 H 4.357799 3.182186 2.109737 2.712921 4.014336 6 7 8 9 10 6 C 0.000000 7 C 1.530229 0.000000 8 Si 2.877533 1.967073 0.000000 9 C 3.826768 3.148143 1.890282 0.000000 10 C 4.497465 3.243127 1.880363 2.997375 0.000000 11 C 3.282289 3.140234 1.886978 3.121498 3.022003 12 Si 2.962140 1.940541 3.240747 4.745800 3.563675 13 C 4.514061 3.116631 3.775272 4.964281 3.258353 14 C 3.635970 3.173392 4.927435 6.199702 5.425312 15 C 3.703678 3.126814 3.795275 5.631504 3.886929 16 C 4.290738 5.817337 6.780381 7.226375 8.557684 17 H 2.151029 2.821097 4.528839 5.807313 5.694423 18 H 3.387300 4.709135 6.164142 7.138099 7.652292 19 H 3.395664 4.684491 5.100160 5.055449 6.975618 20 H 2.156318 2.766978 2.828525 2.700581 4.696221 21 H 2.107180 1.095287 2.488233 3.038223 3.655356 22 H 4.751237 4.089664 2.470848 1.088644 3.133213 23 H 3.677942 3.410962 2.560925 1.085712 3.997055 24 H 4.273919 3.365711 2.487413 1.088841 3.185330 25 H 5.249967 4.138970 2.430121 3.125719 1.089554 26 H 4.942189 3.520278 2.513879 3.199689 1.084613 27 H 4.735899 3.524981 2.527126 3.985244 1.084334 28 H 4.345326 4.077719 2.463763 3.352355 3.095254 29 H 3.395711 3.307258 2.498230 4.065958 3.304762 30 H 3.118327 3.444305 2.537424 3.349322 3.997972 31 H 5.246595 3.966206 4.840017 5.991224 4.308402 32 H 5.090518 3.669935 3.817926 5.095735 2.797606 33 H 4.585066 3.112090 3.652695 4.442887 3.218612 34 H 4.674959 4.023679 5.630421 6.893065 5.821094 35 H 3.530965 3.203096 5.096915 6.083616 5.807811 36 H 3.811587 3.724293 5.478629 6.860187 6.092725 37 H 3.459396 3.358526 4.161333 5.972928 4.622506 38 H 4.040800 3.356259 3.412145 5.293412 3.237901 39 H 4.692609 4.071657 4.774572 6.592443 4.581831 40 H 4.741066 6.254200 6.956102 7.416989 8.720975 41 H 4.757653 6.263054 7.414350 8.021618 9.116415 42 H 4.755998 6.236161 7.195449 7.383329 9.027107 11 12 13 14 15 11 C 0.000000 12 Si 4.246196 0.000000 13 C 5.193211 1.887542 0.000000 14 C 5.869116 1.901389 3.012355 0.000000 15 C 4.005483 1.882695 3.130998 3.082283 0.000000 16 C 6.293570 6.954144 8.689300 6.867613 7.182443 17 H 4.807422 2.785639 4.612666 2.446356 3.210851 18 H 5.962550 5.171972 7.000138 4.690999 5.325806 19 H 4.749006 6.353661 7.796687 6.832721 6.835827 20 H 3.093887 4.671102 5.779364 5.615281 5.413264 21 H 3.971634 2.482974 3.198046 3.347352 4.035515 22 H 3.299693 5.561676 5.646103 7.140242 6.238875 23 H 3.433545 5.232090 5.700992 6.486390 6.152219 24 H 4.056635 4.787544 4.675084 6.124638 5.947902 25 H 3.141683 4.623541 4.307453 6.497286 4.759723 26 H 3.996769 3.692822 2.869286 5.415142 4.388851 27 H 3.263491 3.317690 3.050657 5.192620 3.213147 28 H 1.088318 5.094965 5.788668 6.818522 4.751638 29 H 1.088067 3.963789 5.072714 5.542758 3.279002 30 H 1.085015 4.811232 5.956919 6.225315 4.656754 31 H 6.211608 2.465877 1.087037 2.918107 3.617536 32 H 5.088614 2.518488 1.083518 3.901366 3.168966 33 H 5.331726 2.515790 1.087825 3.539047 4.013920 34 H 6.675485 2.472020 2.939306 1.087395 3.537493 35 H 6.178530 2.526740 3.489638 1.088323 3.987227 36 H 6.113544 2.549619 3.930347 1.087163 3.128847 37 H 4.002484 2.506990 4.080323 3.318226 1.088366 38 H 3.418421 2.509309 3.384414 4.046351 1.086563 39 H 5.028951 2.474340 3.322338 3.253718 1.088266 40 H 6.187998 7.432096 9.181153 7.545004 7.450379 41 H 6.955509 7.145804 8.938198 6.816449 7.299534 42 H 6.868729 7.513470 9.154737 7.375656 7.949264 16 17 18 19 20 16 C 0.000000 17 H 4.555735 0.000000 18 H 2.619094 2.418013 0.000000 19 H 2.587672 4.842594 4.114762 0.000000 20 H 4.541019 4.270832 4.840375 2.426176 0.000000 21 H 6.142366 3.380363 5.160956 4.877327 2.898672 22 H 7.968703 6.730852 8.018545 5.692932 3.482722 23 H 6.541925 5.786408 6.781988 4.219187 2.039753 24 H 7.842594 6.110511 7.601769 5.740408 3.387316 25 H 9.098689 6.603849 8.417898 7.344354 5.093837 26 H 9.134472 6.071523 8.148672 7.525634 5.158906 27 H 8.767541 5.566355 7.617518 7.446490 5.311446 28 H 7.193568 5.880341 7.012635 5.508056 3.869477 29 H 6.327871 4.452800 5.674441 5.201267 3.800208 30 H 5.458300 4.787243 5.511786 3.821032 2.551290 31 H 9.261005 4.968457 7.368679 8.578874 6.678357 32 H 9.303166 5.299862 7.672584 8.309772 6.208203 33 H 8.796826 5.036233 7.327692 7.672190 5.532892 34 H 7.928969 3.496186 5.685158 7.903032 6.589275 35 H 6.562117 2.583677 4.558314 6.486520 5.358452 36 H 6.473176 2.052346 4.075001 6.818065 5.930459 37 H 6.395412 2.698167 4.507492 6.330760 5.267079 38 H 7.592172 4.029949 6.010109 6.975318 5.401699 39 H 8.027769 3.860497 5.970343 7.858882 6.475783 40 H 1.079316 5.154178 3.309773 2.691710 4.770801 41 H 1.077642 4.522947 2.230136 3.623400 5.381786 42 H 1.079128 5.212609 3.391909 2.557420 4.696503 21 22 23 24 25 21 H 0.000000 22 H 4.084945 0.000000 23 H 3.225531 1.746664 0.000000 24 H 2.939398 1.748714 1.749749 0.000000 25 H 4.539017 2.872676 4.140219 3.431947 0.000000 26 H 3.640125 3.405774 4.242098 3.007272 1.748051 27 H 4.122584 4.150672 4.921735 4.212310 1.746302 28 H 4.824641 3.166523 3.768849 4.311475 2.830953 29 H 4.306468 4.307228 4.417910 4.906349 3.558201 30 H 4.204007 3.582117 3.309527 4.365204 4.107898 31 H 3.963613 6.699743 6.687573 5.630308 5.334401 32 H 3.915823 5.594766 5.962124 4.881109 3.745885 33 H 2.855262 5.147945 5.178748 3.952970 4.211933 34 H 4.105339 7.797368 7.279666 6.705040 6.906344 35 H 3.063669 7.099352 6.240784 5.920001 6.868380 36 H 4.077558 7.788311 7.068039 6.915203 7.130339 37 H 4.344466 6.606237 6.332704 6.414476 5.424559 38 H 4.315589 5.733852 5.913979 5.699461 3.963937 39 H 4.874950 7.180189 7.166343 6.823199 5.448718 40 H 6.691895 8.042996 6.731903 8.149042 9.159009 41 H 6.612992 8.810121 7.405827 8.592143 9.730660 42 H 6.390197 8.137433 6.588672 7.930694 9.553793 26 27 28 29 30 26 H 0.000000 27 H 1.757492 0.000000 28 H 4.111049 3.376321 0.000000 29 H 4.319355 3.183077 1.749348 0.000000 30 H 4.899782 4.314726 1.748440 1.754244 0.000000 31 H 3.856262 4.009275 6.834846 6.010446 6.949781 32 H 2.440692 2.374379 5.513519 4.919275 5.987589 33 H 2.569968 3.360131 5.886666 5.430059 6.039998 34 H 5.671405 5.503502 7.558533 6.318363 7.134936 35 H 5.712757 5.764550 7.159643 6.014127 6.413021 36 H 6.228241 5.766513 7.103371 5.650055 6.377765 37 H 5.235497 4.037825 4.840271 3.168416 4.442025 38 H 3.909080 2.443694 3.982603 2.652191 4.230415 39 H 4.962288 3.766734 5.697917 4.253702 5.716960 40 H 9.396068 8.913594 6.991335 6.208631 5.271350 41 H 9.677131 9.228574 7.900186 6.851333 6.203137 42 H 9.529770 9.342270 7.742982 7.040406 5.999592 31 32 33 34 35 31 H 0.000000 32 H 1.746635 0.000000 33 H 1.747424 1.752669 0.000000 34 H 2.456513 3.800349 3.539851 0.000000 35 H 3.431107 4.499298 3.707857 1.747129 0.000000 36 H 3.833341 4.699788 4.557372 1.737992 1.760919 37 H 4.540236 4.224736 4.890572 3.955743 4.150655 38 H 4.051602 3.110767 4.186965 4.476928 4.882226 39 H 3.516237 3.274194 4.349170 3.401232 4.293957 40 H 9.821245 9.696374 9.322871 8.616779 7.344483 41 H 9.406715 9.588735 9.131389 7.834388 6.538387 42 H 9.726295 9.823533 9.146295 8.426624 6.927353 36 37 38 39 40 36 H 0.000000 37 H 3.041634 0.000000 38 H 4.189981 1.753410 0.000000 39 H 3.219559 1.751125 1.750530 0.000000 40 H 7.133050 6.616597 7.738757 8.322103 0.000000 41 H 6.280163 6.445286 7.822244 8.040069 1.764633 42 H 7.075711 7.239513 8.360809 8.818223 1.774786 41 42 41 H 0.000000 42 H 1.762361 0.000000 Interatomic angles: C1-C2-N3=121.5663 C2-N3-C4=119.2853 N3-C4-C5=121.3403 C2-C1-C6=121.2503 C1-C6-C7=123.5749 C6-C7-Si8=110.1034 C7-Si8-C9=109.3844 C7-Si8-C10=114.8835 C9-Si8-C10=105.2958 C7-Si8-C11=109.1151 C9-Si8-C11=111.4597 C10-Si8-C11=106.6732 C6-C7-Si12=116.6837 Si8-C7-Si12=112.0605 C7-Si12-C13=108.9988 C7-Si12-C14=111.3737 C13-Si12-C14=105.3177 C7-Si12-C15=109.73 C13-Si12-C15=112.2901 C14-Si12-C15=109.0826 C2-N3-C16=121.1916 C4-N3-C16=119.523 C2-C1-H17=117.5988 C6-C1-H17=121.1485 C1-C2-H18=121.4428 N3-C2-H18=116.9877 N3-C4-H19=116.696 C5-C4-H19=121.9616 C4-C5-H20=117.9376 C6-C7-H21=105.5558 Si8-C7-H21=105.0966 Si12-C7-H21=106.3944 Si8-C9-H22=109.1007 Si8-C9-H23=116.1097 H22-C9-H23=106.8931 Si8-C9-H24=110.3051 H22-C9-H24=106.8522 H23-C9-H24=107.1524 Si8-C10-H25=106.7749 Si8-C10-H26=113.2088 H25-C10-H26=107.0292 Si8-C10-H27=114.2494 H25-C10-H27=106.8941 H26-C10-H27=108.25 Si8-C11-H28=108.8203 Si8-C11-H29=111.3741 H28-C11-H29=106.9864 Si8-C11-H30=114.5383 H28-C11-H30=107.1233 H29-C11-H30=107.6582 Si12-C13-H31=109.0009 Si12-C13-H32=113.1175 H31-C13-H32=107.1615 Si12-C13-H33=112.6735 H31-C13-H33=106.9244 H32-C13-H33=107.6429 Si12-C14-H34=108.5158 Si12-C14-H35=112.5134 H34-C14-H35=106.8376 Si12-C14-H36=114.3312 H34-C14-H36=106.115 H35-C14-H36=108.0819 Si12-C15-H37=112.3129 Si12-C15-H38=112.5877 H37-C15-H38=107.451 Si12-C15-H39=109.8807 H37-C15-H39=107.1262 H38-C15-H39=107.202 N3-C16-H40=109.0046 N3-C16-H41=108.8072 H40-C16-H41=109.7925 N3-C16-H42=108.9846 H40-C16-H42=110.6219 H41-C16-H42=109.597 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.612372 1.217209 0.039725 2 6 0 2.970608 1.206634 0.201385 3 7 0 3.690903 0.094562 0.007895 4 6 0 3.065798 -1.038762 -0.365081 5 6 0 1.715988 -1.080163 -0.533192 6 6 0 0.913758 0.056005 -0.309239 7 6 0 -0.586463 0.029016 -0.609589 8 14 0 -1.377816 -1.647080 0.049078 9 6 0 -1.196862 -2.987679 -1.271231 10 6 0 -3.219371 -1.560728 0.419190 11 6 0 -0.524960 -2.142804 1.657675 12 14 0 -1.612490 1.583177 -0.064105 13 6 0 -3.348750 1.460465 -0.794283 14 6 0 -0.878457 3.184338 -0.780176 15 6 0 -1.634724 1.702670 1.814663 16 6 0 5.174558 0.090305 0.195576 17 1 0 1.104824 2.137739 0.197518 18 1 0 3.506048 2.089323 0.477812 19 1 0 3.683310 -1.896352 -0.529281 20 1 0 1.280678 -1.998767 -0.850524 21 1 0 -0.666658 -0.027035 -1.700497 22 1 0 -1.626691 -3.915616 -0.897967 23 1 0 -0.182892 -3.214044 -1.586499 24 1 0 -1.757854 -2.716702 -2.164223 25 1 0 -3.514287 -2.545873 0.779249 26 1 0 -3.822077 -1.349391 -0.457433 27 1 0 -3.485143 -0.849662 1.193484 28 1 0 -1.040671 -3.004357 2.077442 29 1 0 -0.580969 -1.347161 2.397746 30 1 0 0.518971 -2.417513 1.548129 31 1 0 -3.689862 2.456342 -1.065434 32 1 0 -4.074034 1.051908 -0.100702 33 1 0 -3.381533 0.857254 -1.698952 34 1 0 -1.690945 3.881137 -0.971909 35 1 0 -0.371538 3.022248 -1.729496 36 1 0 -0.190557 3.698877 -0.113867 37 1 0 -0.636568 1.816497 2.233314 38 1 0 -2.087195 0.832793 2.282853 39 1 0 -2.212735 2.571520 2.123414 40 1 0 5.421947 -0.553307 1.025928 41 1 0 5.501340 1.095958 0.403392 42 1 0 5.642073 -0.262138 -0.710918 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5687702 0.3056660 0.2299958 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1424.2080699379 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65819974 A.U. after 10 cycles Convg = 0.3389D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000580963 -0.008455227 -0.000651876 2 6 -0.000048366 0.000024346 0.000009698 3 7 0.000181741 -0.000081316 0.000000841 4 6 -0.000038785 0.000026144 0.000028064 5 6 0.000002237 -0.000167772 -0.000091898 6 6 0.000587992 0.016476568 0.001270115 7 6 0.000892883 -0.013297541 -0.000876083 8 14 0.000104072 0.000038793 0.000068269 9 6 -0.000042568 0.000043975 -0.000010280 10 6 -0.000030773 0.000049631 -0.000047887 11 6 -0.000020732 0.000034118 0.000063742 12 14 -0.001113204 0.005566001 0.000182303 13 6 0.000119737 -0.000017584 -0.000006104 14 6 0.000022079 0.000113668 0.000085323 15 6 0.000079676 -0.000141147 -0.000307691 16 6 -0.000083726 0.000076813 0.000011400 17 1 -0.000014687 0.000036321 0.000009514 18 1 -0.000009028 -0.000004554 0.000016599 19 1 -0.000007200 -0.000023135 -0.000015463 20 1 -0.000045780 -0.000145791 0.000082015 21 1 0.000152907 -0.000018652 0.000043675 22 1 -0.000021234 -0.000004430 -0.000063124 23 1 0.000115228 -0.000066993 -0.000053528 24 1 -0.000057690 0.000047467 0.000058936 25 1 -0.000001496 0.000027737 -0.000027689 26 1 -0.000003028 0.000020527 0.000021950 27 1 -0.000106110 -0.000059524 0.000012295 28 1 -0.000017108 0.000004295 -0.000003175 29 1 -0.000007437 0.000024218 0.000028508 30 1 0.000053352 0.000006863 0.000022366 31 1 -0.000004274 -0.000115768 -0.000031849 32 1 0.000183625 -0.000025752 -0.000003932 33 1 -0.000057251 0.000133548 0.000005756 34 1 -0.000015815 -0.000008397 0.000040984 35 1 -0.000054941 0.000020320 -0.000048796 36 1 0.000033261 -0.000118062 0.000081870 37 1 0.000027597 0.000045106 0.000020739 38 1 -0.000158477 -0.000029904 0.000042442 39 1 -0.000003808 -0.000011246 0.000036965 40 1 -0.000012541 0.000010395 -0.000002960 41 1 -0.000016250 -0.000024276 0.000008522 42 1 0.000016886 -0.000009783 -0.000010556 ------------------------------------------------------------------- Cartesian Forces: Max 0.016476568 RMS 0.002102275 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000036( 1) 3 N 2 0.000002( 2) 1 0.000146( 42) 4 C 3 -0.000082( 3) 2 -0.000125( 43) 1 -0.001631( 82) 0 5 C 4 0.000009( 4) 3 -0.000017( 44) 2 -0.000668( 83) 0 6 C 1 0.000075( 5) 2 0.000256( 45) 3 -0.001819( 84) 0 7 C 6 0.000119( 6) 1 -0.000395( 46) 2 -0.000841( 85) 0 8 Si 7 -0.000147( 7) 6 0.000951( 47) 1 -0.000126( 86) 0 9 C 8 0.000004( 8) 7 0.000173( 48) 6 -0.000234( 87) 0 10 C 8 0.000044( 9) 7 -0.000624( 49) 6 -0.000098( 88) 0 11 C 8 0.000004( 10) 7 -0.000277( 50) 6 -0.000439( 89) 0 12 Si 7 0.000013( 11) 6 0.001577( 51) 1 0.017392( 90) 0 13 C 12 0.000061( 12) 7 -0.000841( 52) 6 0.000061( 91) 0 14 C 12 0.000069( 13) 7 -0.000307( 53) 6 -0.000540( 92) 0 15 C 12 0.000125( 14) 7 0.000524( 54) 6 -0.000326( 93) 0 16 C 3 0.000007( 15) 2 -0.000247( 55) 1 -0.000126( 94) 0 17 H 1 0.000009( 16) 2 -0.000031( 56) 3 0.000064( 95) 0 18 H 2 0.000016( 17) 1 0.000019( 57) 6 0.000008( 96) 0 19 H 4 -0.000015( 18) 3 0.000018( 58) 2 0.000041( 97) 0 20 H 5 -0.000081( 19) 4 -0.000103( 59) 3 0.000257( 98) 0 21 H 7 0.000018( 20) 6 -0.000093( 60) 1 0.000304( 99) 0 22 H 9 0.000009( 21) 8 -0.000053( 61) 7 0.000118( 100) 0 23 H 9 -0.000037( 22) 8 0.000183( 62) 7 0.000196( 101) 0 24 H 9 0.000005( 23) 8 -0.000057( 63) 7 0.000176( 102) 0 25 H 10 -0.000011( 24) 8 0.000046( 64) 7 -0.000060( 103) 0 26 H 10 0.000001( 25) 8 -0.000060( 65) 7 -0.000012( 104) 0 27 H 10 0.000118( 26) 8 -0.000069( 66) 7 0.000008( 105) 0 28 H 11 -0.000013( 27) 8 -0.000005( 67) 7 -0.000024( 106) 0 29 H 11 -0.000005( 28) 8 -0.000007( 68) 7 -0.000072( 107) 0 30 H 11 0.000038( 29) 8 -0.000013( 69) 7 -0.000082( 108) 0 31 H 13 -0.000035( 30) 12 0.000027( 70) 7 -0.000222( 109) 0 32 H 13 0.000059( 31) 12 -0.000001( 71) 7 -0.000331( 110) 0 33 H 13 0.000045( 32) 12 0.000005( 72) 7 -0.000262( 111) 0 34 H 14 -0.000024( 33) 12 0.000060( 73) 7 0.000047( 112) 0 35 H 14 -0.000020( 34) 12 0.000097( 74) 7 0.000107( 113) 0 36 H 14 0.000085( 35) 12 -0.000234( 75) 7 0.000074( 114) 0 37 H 15 0.000004( 36) 12 -0.000112( 76) 7 -0.000029( 115) 0 38 H 15 -0.000101( 37) 12 0.000266( 77) 7 -0.000058( 116) 0 39 H 15 -0.000014( 38) 12 0.000045( 78) 7 -0.000056( 117) 0 40 H 16 -0.000015( 39) 3 0.000004( 79) 2 -0.000014( 118) 0 41 H 16 0.000016( 40) 3 0.000008( 80) 2 0.000049( 119) 0 42 H 16 -0.000002( 41) 3 -0.000021( 81) 2 -0.000037( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.017391903 RMS 0.001623906 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 66 out of a maximum of 130 on scan point 19 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 59 60 61 62 63 65 64 66 Trust test= 1.45D+00 RLast= 5.49D-02 DXMaxT set to 7.07D-02 Eigenvalues --- -0.00005 0.00368 0.00429 0.00535 0.00664 Eigenvalues --- 0.01085 0.01628 0.02958 0.03655 0.04196 Eigenvalues --- 0.06097 0.07501 0.07793 0.07874 0.07982 Eigenvalues --- 0.08249 0.08294 0.08394 0.08477 0.08869 Eigenvalues --- 0.09050 0.09328 0.09514 0.09732 0.10070 Eigenvalues --- 0.10613 0.11836 0.13202 0.14057 0.15911 Eigenvalues --- 0.17170 0.17805 0.18319 0.18514 0.18758 Eigenvalues --- 0.18958 0.19595 0.19842 0.20033 0.20182 Eigenvalues --- 0.20678 0.21776 0.22053 0.22689 0.23273 Eigenvalues --- 0.23618 0.24508 0.26875 0.28438 0.29509 Eigenvalues --- 0.30035 0.30206 0.30380 0.30758 0.31230 Eigenvalues --- 0.31716 0.31762 0.31997 0.32483 0.32654 Eigenvalues --- 0.33140 0.33333 0.33397 0.33727 0.33929 Eigenvalues --- 0.34150 0.34270 0.34753 0.35121 0.35179 Eigenvalues --- 0.35644 0.36405 0.36620 0.37433 0.37622 Eigenvalues --- 0.38167 0.38387 0.38414 0.38427 0.38462 Eigenvalues --- 0.38498 0.38527 0.38548 0.38623 0.38641 Eigenvalues --- 0.38705 0.38853 0.39141 0.39290 0.39361 Eigenvalues --- 0.39549 0.40020 0.40226 0.40625 0.40823 Eigenvalues --- 0.41175 0.41253 0.41301 0.41326 0.41612 Eigenvalues --- 0.43230 0.44530 0.46404 0.47277 0.49133 Eigenvalues --- 0.51383 0.51789 0.54022 0.56295 0.58109 Eigenvalues --- 0.61627 0.68883 0.74332 0.79364 0.83999 Eigenvalues --- 1.16323 2.15530 3.50430 24.157691000.00000 RFO step: Lambda=-1.69925645D-04. Quartic linear search produced a step of 0.30188. Maximum step size ( 0.071) exceeded in Quadratic search. -- Step size scaled by 0.069 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.58489 0.00004 -0.00002 0.00013 0.00011 2.58500 r2 2.53038 0.00000 -0.00001 -0.00011 -0.00011 2.53026 r3 2.54538 -0.00008 0.00000 0.00007 0.00008 2.54545 r4 2.57167 0.00001 0.00000 -0.00006 -0.00007 2.57160 r5 2.64442 0.00007 0.00002 -0.00011 -0.00009 2.64434 r6 2.89171 0.00012 -0.00005 0.00025 0.00020 2.89192 r7 3.71723 -0.00015 0.00041 -0.00059 -0.00018 3.71705 r8 3.57212 0.00000 -0.00006 0.00001 -0.00005 3.57207 r9 3.55337 0.00004 -0.00006 0.00014 0.00008 3.55345 r10 3.56587 0.00000 0.00004 -0.00020 -0.00016 3.56571 r11 3.66709 0.00001 0.00006 0.00006 0.00012 3.66721 r12 3.56694 0.00006 -0.00007 -0.00012 -0.00019 3.56675 r13 3.59310 0.00007 -0.00009 0.00031 0.00023 3.59333 r14 3.55778 0.00012 -0.00003 0.00004 0.00001 3.55779 r15 2.82606 0.00001 0.00000 0.00002 0.00003 2.82608 r16 2.00870 0.00001 0.00003 -0.00008 -0.00005 2.00865 r17 2.01966 0.00002 0.00000 -0.00003 -0.00003 2.01964 r18 2.02099 -0.00002 0.00000 0.00003 0.00003 2.02102 r19 2.01238 -0.00008 -0.00001 -0.00002 -0.00003 2.01235 r20 2.06979 0.00002 0.00000 0.00009 0.00008 2.06987 r21 2.05724 0.00001 -0.00001 0.00002 0.00001 2.05724 r22 2.05170 -0.00004 0.00002 -0.00004 -0.00001 2.05169 r23 2.05761 0.00000 0.00000 0.00001 0.00000 2.05762 r24 2.05896 -0.00001 0.00001 -0.00006 -0.00005 2.05891 r25 2.04962 0.00000 -0.00007 0.00014 0.00007 2.04969 r26 2.04909 0.00012 0.00005 -0.00007 -0.00002 2.04908 r27 2.05662 -0.00001 0.00001 -0.00001 0.00000 2.05662 r28 2.05615 0.00000 0.00003 -0.00010 -0.00007 2.05608 r29 2.05038 0.00004 -0.00006 0.00018 0.00012 2.05051 r30 2.05420 -0.00003 0.00005 -0.00004 0.00001 2.05421 r31 2.04755 0.00006 -0.00011 -0.00001 -0.00012 2.04744 r32 2.05569 0.00005 0.00003 0.00003 0.00006 2.05576 r33 2.05488 -0.00002 0.00007 -0.00014 -0.00007 2.05480 r34 2.05663 -0.00002 0.00003 -0.00005 -0.00002 2.05661 r35 2.05444 0.00008 -0.00014 0.00024 0.00010 2.05454 r36 2.05671 0.00000 -0.00001 -0.00002 -0.00003 2.05669 r37 2.05331 -0.00010 -0.00001 0.00006 0.00005 2.05335 r38 2.05653 -0.00001 0.00001 -0.00003 -0.00002 2.05650 r39 2.03961 -0.00001 -0.00002 -0.00008 -0.00010 2.03951 r40 2.03645 0.00002 0.00000 -0.00004 -0.00004 2.03641 r41 2.03926 0.00000 0.00002 0.00011 0.00013 2.03939 a1 2.12173 0.00015 -0.00004 0.00009 0.00005 2.12179 a2 2.08192 -0.00013 -0.00001 0.00002 0.00000 2.08192 a3 2.11779 -0.00002 0.00004 -0.00008 -0.00004 2.11774 a4 2.11622 0.00026 0.00006 -0.00010 -0.00004 2.11618 a5 2.15679 -0.00040 -0.00023 0.00072 0.00050 2.15729 a6 1.92167 0.00095 -0.00008 0.00062 0.00054 1.92221 a7 1.90912 0.00017 -0.00004 0.00095 0.00090 1.91002 a8 2.00510 -0.00062 0.00040 -0.00123 -0.00083 2.00427 a9 1.90442 -0.00028 0.00053 -0.00085 -0.00032 1.90410 a10 2.03651 0.00158 -0.00041 -0.00025 -0.00066 2.03586 a11 1.90239 -0.00084 0.00042 0.00027 0.00070 1.90308 a12 1.94384 -0.00031 0.00000 -0.00099 -0.00100 1.94284 a13 1.91515 0.00052 -0.00016 0.00019 0.00003 1.91518 a14 2.11519 -0.00025 0.00000 0.00049 0.00049 2.11569 a15 2.05249 -0.00003 0.00002 -0.00023 -0.00020 2.05228 a16 2.11958 0.00002 0.00001 -0.00011 -0.00011 2.11947 a17 2.03673 0.00002 -0.00001 -0.00006 -0.00007 2.03666 a18 2.05840 -0.00010 -0.00003 0.00008 0.00004 2.05844 a19 1.84230 -0.00009 0.00008 -0.00051 -0.00043 1.84186 a20 1.90417 -0.00005 -0.00005 -0.00091 -0.00096 1.90320 a21 2.02650 0.00018 -0.00015 0.00033 0.00018 2.02668 a22 1.92519 -0.00006 0.00019 0.00063 0.00081 1.92600 a23 1.86357 0.00005 -0.00015 0.00038 0.00023 1.86381 a24 1.97587 -0.00006 0.00026 -0.00027 -0.00001 1.97586 a25 1.99403 -0.00007 -0.00018 -0.00008 -0.00025 1.99377 a26 1.89927 0.00000 -0.00029 0.00060 0.00031 1.89958 a27 1.94385 -0.00001 -0.00015 0.00021 0.00006 1.94390 a28 1.99907 -0.00001 0.00045 -0.00086 -0.00041 1.99866 a29 1.90243 0.00003 -0.00028 0.00009 -0.00019 1.90223 a30 1.97427 0.00000 0.00046 0.00008 0.00055 1.97482 a31 1.96652 0.00001 -0.00021 -0.00014 -0.00035 1.96617 a32 1.89396 0.00006 -0.00021 0.00048 0.00026 1.89422 a33 1.96373 0.00010 -0.00079 0.00113 0.00034 1.96407 a34 1.99546 -0.00023 0.00118 -0.00184 -0.00066 1.99480 a35 1.96023 -0.00011 0.00021 0.00016 0.00038 1.96061 a36 1.96503 0.00027 -0.00011 -0.00036 -0.00047 1.96456 a37 1.91778 0.00004 -0.00008 0.00019 0.00012 1.91789 a38 1.90249 0.00000 -0.00002 -0.00013 -0.00015 1.90233 a39 1.89904 0.00001 0.00000 -0.00005 -0.00005 1.89899 a40 1.90214 -0.00002 0.00002 0.00017 0.00019 1.90233 d1 0.00930 -0.00163 0.00004 0.00001 0.00005 0.00935 d2 -0.01417 -0.00067 -0.00005 0.00001 -0.00003 -0.01420 d3 0.02302 -0.00182 0.00015 -0.00039 -0.00024 0.02278 d4 3.22751 -0.00084 0.00024 -0.00092 -0.00068 3.22683 d6 4.77828 -0.00023 -0.00017 0.00290 0.00272 4.78101 d7 2.71653 -0.00010 -0.00049 0.00364 0.00315 2.71968 d8 0.62734 -0.00044 0.00031 0.00239 0.00270 0.63003 d10 2.97193 0.00006 -0.00022 0.00142 0.00120 2.97313 d11 0.95135 -0.00054 0.00114 -0.00039 0.00075 0.95210 d12 5.12467 -0.00033 0.00059 0.00050 0.00109 5.12576 d13 3.14856 -0.00013 -0.00055 -0.00290 -0.00345 3.14511 d14 3.15499 0.00006 -0.00012 -0.00031 -0.00043 3.15455 d15 3.15288 0.00001 0.00004 0.00005 0.00008 3.15297 d16 3.11845 0.00004 -0.00001 0.00010 0.00009 3.11854 d17 3.11777 0.00026 0.00001 0.00021 0.00022 3.11799 d18 8.07899 0.00030 0.00061 -0.00178 -0.00116 8.07783 d19 3.13123 0.00012 0.00350 0.00857 0.01206 3.14329 d20 1.02271 0.00020 0.00374 0.00966 0.01341 1.03611 d21 5.17468 0.00018 0.00362 0.00836 0.01198 5.18666 d22 3.15011 -0.00006 0.00027 -0.00334 -0.00307 3.14704 d23 1.09900 -0.00001 0.00017 -0.00346 -0.00328 1.09572 d24 5.20870 0.00001 0.00003 -0.00312 -0.00309 5.20562 d25 3.02896 -0.00002 -0.00042 0.00031 -0.00011 3.02885 d26 0.97472 -0.00007 -0.00005 -0.00033 -0.00038 0.97434 d27 5.12052 -0.00008 -0.00032 0.00024 -0.00008 5.12044 d28 3.76941 -0.00022 -0.00206 -0.00675 -0.00881 3.76059 d29 1.69074 -0.00033 -0.00209 -0.00694 -0.00903 1.68171 d30 5.83804 -0.00026 -0.00240 -0.00681 -0.00921 5.82883 d31 2.57066 0.00005 0.00582 -0.01115 -0.00533 2.56533 d32 0.51115 0.00011 0.00655 -0.01226 -0.00571 0.50544 d33 4.63379 0.00007 0.00656 -0.01193 -0.00536 4.62843 d34 1.06595 -0.00003 -0.00063 -0.00104 -0.00167 1.06428 d35 -1.05383 -0.00006 -0.00062 -0.00095 -0.00157 -1.05540 d36 3.14527 -0.00006 -0.00051 -0.00083 -0.00133 3.14393 d37 -4.28027 -0.00001 0.00550 0.03679 0.04229 -4.23798 d38 -0.08645 0.00005 0.00566 0.03777 0.04343 -0.04302 d39 -2.17148 -0.00004 0.00549 0.03700 0.04249 -2.12898 d5 10.05018 -0.00013 0.00052 -0.00256 -0.00204 10.04814 d9 6.02139 0.01739 0.00000 0.00000 0.00000 6.02139 Item Value Threshold Converged? Maximum Force 0.001819 0.002500 YES RMS Force 0.000343 0.001667 YES Maximum Displacement 0.043427 0.010000 NO RMS Displacement 0.007288 0.006667 NO Predicted change in Energy=-1.017775D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.367923( 1) 3 3 N 2 1.338958( 2) 1 121.569( 42) 4 4 C 3 1.346996( 3) 2 119.285( 43) 1 0.536( 82) 0 5 5 C 4 1.360834( 4) 3 121.338( 44) 2 -0.814( 83) 0 6 6 C 1 1.399324( 5) 2 121.248( 45) 3 1.305( 84) 0 7 7 C 6 1.530336( 6) 1 123.603( 46) 2 184.883( 85) 0 8 8 Si 7 1.966978( 7) 6 110.134( 47) 1 575.716( 86) 0 9 9 C 8 1.890259( 8) 7 109.436( 48) 6 273.932( 87) 0 10 10 C 8 1.880403( 9) 7 114.836( 49) 6 155.826( 88) 0 11 11 C 8 1.886894( 10) 7 109.097( 50) 6 36.098( 89) 0 12 12 Si 7 1.940603( 11) 6 116.646( 51) 1 345.000( 90) 0 13 13 C 12 1.887440( 12) 7 109.039( 52) 6 170.348( 91) 0 14 14 C 12 1.901508( 13) 7 111.317( 53) 6 54.551( 92) 0 15 15 C 12 1.882700( 14) 7 109.732( 54) 6 293.684( 93) 0 16 16 C 3 1.495498( 15) 2 121.220( 55) 1 180.202( 94) 0 17 17 H 1 1.062933( 16) 2 117.587( 56) 3 180.743( 95) 0 18 18 H 2 1.068746( 17) 1 121.437( 57) 6 180.652( 96) 0 19 19 H 4 1.069477( 18) 3 116.692( 58) 2 178.679( 97) 0 20 20 H 5 1.064890( 19) 4 117.940( 59) 3 178.648( 98) 0 21 21 H 7 1.095330( 20) 6 105.531( 60) 1 462.826( 99) 0 22 22 H 9 1.088647( 21) 8 109.046( 61) 7 180.097(100) 0 23 23 H 9 1.085705( 22) 8 116.120( 62) 7 59.365(101) 0 24 24 H 9 1.088844( 23) 8 110.352( 63) 7 297.174(102) 0 25 25 H 10 1.089527( 24) 8 106.788( 64) 7 180.312(103) 0 26 26 H 10 1.084651( 25) 8 113.208( 65) 7 62.780(104) 0 27 27 H 10 1.084325( 26) 8 114.235( 66) 7 298.260(105) 0 28 28 H 11 1.088318( 27) 8 108.838( 67) 7 173.540(106) 0 29 29 H 11 1.088032( 28) 8 111.378( 68) 7 55.825(107) 0 30 30 H 11 1.085081( 29) 8 114.515( 69) 7 293.379(108) 0 31 31 H 13 1.087042( 30) 12 108.990( 70) 7 215.466(109) 0 32 32 H 13 1.083457( 31) 12 113.149( 71) 7 96.355(110) 0 33 33 H 13 1.087859( 32) 12 112.653( 72) 7 333.967(111) 0 34 34 H 14 1.087355( 33) 12 108.531( 73) 7 146.982(112) 0 35 35 H 14 1.088310( 34) 12 112.533( 74) 7 28.960(113) 0 36 36 H 14 1.087216( 35) 12 114.293( 75) 7 265.190(114) 0 37 37 H 15 1.088352( 36) 12 112.335( 76) 7 60.979(115) 0 38 38 H 15 1.086588( 37) 12 112.561( 77) 7 -60.470(116) 0 39 39 H 15 1.088254( 38) 12 109.887( 78) 7 180.134(117) 0 40 40 H 16 1.079262( 39) 3 108.996( 79) 2 -242.818(118) 0 41 41 H 16 1.077619( 40) 3 108.804( 80) 2 -2.465(119) 0 42 42 H 16 1.079197( 41) 3 108.995( 81) 2 -121.982(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.367923 3 7 0 1.140801 0.000000 2.068908 4 6 0 2.317224 0.010985 1.412930 5 6 0 2.369397 0.005566 0.053108 6 6 0 1.196014 -0.027252 -0.725889 7 6 0 1.263762 0.079739 -2.250977 8 14 0 2.716271 -1.050457 -2.945152 9 6 0 4.339398 -0.082419 -2.907254 10 6 0 2.506857 -1.596498 -4.732301 11 6 0 2.825954 -2.621884 -1.906422 12 14 0 -0.397720 -0.189132 -3.216962 13 6 0 -0.139958 0.278383 -5.027326 14 6 0 -1.760896 0.976462 -2.585396 15 6 0 -0.969116 -1.971622 -3.014989 16 6 0 1.131682 -0.004499 3.564372 17 1 0 -0.942007 0.012211 -0.492240 18 1 0 -0.911814 0.010402 1.925333 19 1 0 3.201928 0.032561 2.013443 20 1 0 3.328009 0.037038 -0.409563 21 1 0 1.579046 1.107850 -2.459140 22 1 0 5.138148 -0.712871 -3.294141 23 1 0 4.661870 0.272091 -1.933042 24 1 0 4.277774 0.785947 -3.561259 25 1 0 3.371548 -2.212751 -4.976452 26 1 0 2.498047 -0.769248 -5.433762 27 1 0 1.626504 -2.203497 -4.911998 28 1 0 3.550756 -3.294129 -2.361597 29 1 0 1.874431 -3.149016 -1.882971 30 1 0 3.139054 -2.462079 -0.879860 31 1 0 -1.050968 0.732738 -5.408487 32 1 0 0.081474 -0.573030 -5.659736 33 1 0 0.657386 1.005941 -5.162747 34 1 0 -2.405049 1.239621 -3.420953 35 1 0 -1.362216 1.908316 -2.189013 36 1 0 -2.409331 0.538736 -1.830435 37 1 0 -1.158227 -2.229976 -1.974797 38 1 0 -0.248706 -2.686794 -3.402562 39 1 0 -1.899646 -2.125838 -3.557784 40 1 0 1.597375 -0.912489 3.915786 41 1 0 0.110347 0.036469 3.905633 42 1 0 1.668405 0.860969 3.921529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367923 0.000000 3 N 2.362585 1.338958 0.000000 4 C 2.714041 2.317687 1.346996 0.000000 5 C 2.369999 2.709763 2.360706 1.360834 0.000000 6 C 1.399324 2.411481 2.795476 2.415186 1.408809 7 C 2.582702 3.834044 4.322370 3.812968 2.556704 8 Si 4.141920 5.204249 5.359698 4.503197 3.197666 9 C 5.223916 6.092151 5.916080 4.770944 3.557019 10 C 5.588185 6.785711 7.118382 6.354827 5.048330 11 C 4.300551 5.057829 5.051462 4.267190 3.309334 12 Si 3.246967 4.605988 5.508470 5.370928 4.288146 13 C 5.036973 6.402835 7.216258 6.898272 5.672927 14 C 3.276966 4.436549 5.570985 5.792221 4.996365 15 C 3.730501 4.902693 5.846799 5.859798 4.946530 16 C 3.739716 2.470853 1.495498 2.456512 3.723038 17 H 1.062933 2.085122 3.301169 3.775217 3.356016 18 H 2.130357 1.068746 2.057656 3.269441 3.777777 19 H 3.782507 3.266512 2.062130 1.069477 2.129965 20 H 3.353320 3.773125 3.305763 2.084190 1.064890 21 H 3.125394 4.285689 4.682159 4.091571 2.855009 22 H 6.144926 6.974496 6.726758 5.535170 4.402977 23 H 5.054079 5.718692 5.337374 4.094028 3.044874 24 H 5.621354 6.573728 6.492849 5.402488 4.161075 25 H 6.405363 7.517626 7.714247 6.846956 5.587639 26 H 6.029739 7.286625 7.663153 6.893378 5.542800 27 H 5.623934 6.851155 7.336509 6.736894 5.484900 28 H 5.388534 6.112976 6.023998 5.166473 4.256101 29 H 4.120118 4.898787 5.106062 4.587444 3.734271 30 H 4.085296 4.579085 4.330136 3.471071 2.748103 31 H 5.558162 6.896461 7.826378 7.641818 6.485113 32 H 5.689254 7.051453 7.821923 7.440582 6.181096 33 H 5.300757 6.640311 7.317270 6.854526 5.580042 34 H 4.361632 5.500387 6.651939 6.868467 6.032191 35 H 3.207660 4.260176 5.294966 5.487453 4.751053 36 H 3.073370 4.040372 5.300807 5.756584 5.164131 37 H 3.195952 4.181873 5.158476 5.345780 4.642648 38 H 4.342596 5.480716 6.251926 6.086951 5.103422 39 H 4.559130 5.691260 6.739672 6.859738 5.983824 40 H 4.326387 3.142586 2.109989 2.763200 4.044642 41 H 3.907362 2.540370 2.106353 3.329343 4.466119 42 H 4.347785 3.169502 2.109937 2.726995 4.023404 6 7 8 9 10 6 C 0.000000 7 C 1.530336 0.000000 8 Si 2.878065 1.966978 0.000000 9 C 3.826521 3.149052 1.890259 0.000000 10 C 4.498019 3.242225 1.880403 2.996905 0.000000 11 C 3.283669 3.139733 1.886894 3.121067 3.023049 12 Si 2.961694 1.940603 3.242329 4.748431 3.565599 13 C 4.514487 3.117372 3.776150 4.968855 3.256970 14 C 3.634353 3.172460 4.927763 6.199872 5.426144 15 C 3.702478 3.126906 3.799407 5.635691 3.895159 16 C 4.290804 5.817458 6.780771 7.223396 8.559226 17 H 2.151112 2.821902 4.530898 5.808140 5.697431 18 H 3.387231 4.709512 6.165228 7.137068 7.654641 19 H 3.395764 4.684441 5.098672 5.051764 6.974383 20 H 2.156293 2.766540 2.825966 2.697339 4.693484 21 H 2.106971 1.095330 2.487524 3.039258 3.652614 22 H 4.754620 4.089901 2.470071 1.088647 3.126146 23 H 3.682252 3.418365 2.561027 1.085705 3.996443 24 H 4.265895 3.361523 2.488024 1.088844 3.191164 25 H 5.251347 4.138416 2.430328 3.123560 1.089527 26 H 4.940639 3.517721 2.513937 3.200867 1.084651 27 H 4.737602 3.525022 2.526970 3.984691 1.084325 28 H 4.346589 4.077445 2.463932 3.351832 3.097081 29 H 3.397720 3.306539 2.498173 4.065616 3.305896 30 H 3.118893 3.443475 2.537095 3.348721 3.998775 31 H 5.249117 3.969163 4.841476 5.998058 4.305890 32 H 5.087525 3.666545 3.813011 5.093798 2.791076 33 H 4.587299 3.115116 3.658621 4.452975 3.221570 34 H 4.672899 4.021734 5.630165 6.891969 5.821514 35 H 3.525861 3.200516 5.095110 6.081719 5.807044 36 H 3.812988 3.725473 5.480869 6.862268 6.094995 37 H 3.457487 3.358138 4.164683 5.975396 4.630115 38 H 4.040415 3.356696 3.417295 5.298943 3.248088 39 H 4.691141 4.071789 4.778959 6.597304 4.590965 40 H 4.742350 6.254980 6.952944 7.400107 8.722639 41 H 4.757492 6.263871 7.409825 8.019628 9.111736 42 H 4.755059 6.234892 7.204365 7.393000 9.034982 11 12 13 14 15 11 C 0.000000 12 Si 4.245924 0.000000 13 C 5.191168 1.887440 0.000000 14 C 5.869266 1.901508 3.012935 0.000000 15 C 4.006783 1.882700 3.130420 3.082639 0.000000 16 C 6.296892 6.954110 8.689900 6.866509 7.181289 17 H 4.809979 2.785839 4.613148 2.445743 3.209453 18 H 5.965080 5.171779 7.000503 4.690511 5.323390 19 H 4.748977 6.353247 7.797504 6.831536 6.833702 20 H 3.092332 4.670513 5.780033 5.613708 5.411861 21 H 3.971296 2.482752 3.199776 3.344909 4.035498 22 H 3.303988 5.561123 5.643130 7.138135 6.241879 23 H 3.427300 5.240289 5.712459 6.494122 6.157342 24 H 4.057041 4.788482 4.682236 6.119978 5.952516 25 H 3.144860 4.625821 4.305696 6.498477 4.769366 26 H 3.997738 3.692723 2.867367 5.412881 4.395155 27 H 3.263007 3.320888 3.048511 5.196122 3.223298 28 H 1.088318 5.095401 5.787083 6.819213 4.754491 29 H 1.088032 3.962716 5.068708 5.543335 3.279250 30 H 1.085081 4.810104 5.955127 6.224301 4.655790 31 H 6.208741 2.465636 1.087042 2.921171 3.612353 32 H 5.081076 2.518760 1.083457 3.904717 3.170881 33 H 5.335490 2.515458 1.087859 3.534359 4.015502 34 H 6.675958 2.472310 2.938545 1.087355 3.541016 35 H 6.176030 2.527097 3.493797 1.088310 3.986312 36 H 6.115840 2.549280 3.929116 1.087216 3.127185 37 H 4.003993 2.507268 4.080034 3.319230 1.088352 38 H 3.419968 2.508977 3.382892 4.046470 1.086588 39 H 5.030343 2.474424 3.322099 3.254083 1.088254 40 H 6.191086 7.441756 9.187805 7.557214 7.466209 41 H 6.944159 7.144255 8.939739 6.820454 7.286472 42 H 6.887321 7.505307 9.148311 7.356189 7.943259 16 17 18 19 20 16 C 0.000000 17 H 4.555937 0.000000 18 H 2.619646 2.417762 0.000000 19 H 2.587020 4.842629 4.114745 0.000000 20 H 4.540675 4.270888 4.840304 2.426288 0.000000 21 H 6.141674 3.380063 5.160657 4.877909 2.899358 22 H 7.974507 6.733846 8.022972 5.698690 3.487085 23 H 6.539135 5.791967 6.783914 4.214682 2.038485 24 H 7.829260 6.104396 7.591836 5.727333 3.375812 25 H 9.101596 6.607978 8.421653 7.343625 5.091161 26 H 9.133357 6.071515 8.148085 7.523245 5.155726 27 H 8.770934 5.571433 7.621909 7.446049 5.309147 28 H 7.196575 5.883137 7.015142 5.507225 3.867393 29 H 6.333499 4.456435 5.678756 5.202569 3.799311 30 H 5.460809 4.788258 5.512876 3.820783 2.549994 31 H 9.263891 4.969961 7.370621 8.582681 6.681967 32 H 9.301093 5.300286 7.672046 8.305519 6.202942 33 H 8.798213 5.035791 7.327644 7.675927 5.537486 34 H 7.927866 3.496339 5.685377 7.901129 6.586549 35 H 6.555901 2.578920 4.553327 6.481551 5.354095 36 H 6.475942 2.054516 4.077682 6.820399 5.931918 37 H 6.393655 2.696689 4.504556 6.327407 5.264563 38 H 7.591992 4.029301 6.008414 6.973871 5.400944 39 H 8.025842 3.858224 5.966901 7.856419 6.474389 40 H 1.079262 5.170515 3.333115 2.662070 4.754507 41 H 1.077619 4.522093 2.228695 3.624675 5.382775 42 H 1.079197 5.197691 3.371319 2.584326 4.710785 21 22 23 24 25 21 H 0.000000 22 H 4.084050 0.000000 23 H 3.237140 1.746306 0.000000 24 H 2.932818 1.748729 1.750048 0.000000 25 H 4.536112 2.863683 4.135422 3.437471 0.000000 26 H 3.635441 3.398719 4.245181 3.015349 1.748095 27 H 4.121138 4.143799 4.920992 4.217879 1.746259 28 H 4.824373 3.170543 3.759809 4.314483 2.835306 29 H 4.305825 4.310226 4.413195 4.906795 3.561962 30 H 4.203825 3.589549 3.302097 4.363056 4.110753 31 H 3.969424 6.698164 6.702793 5.640086 5.331155 32 H 3.913041 5.584402 5.965107 4.884604 3.739004 33 H 2.858204 5.150071 5.196674 3.964892 4.214423 34 H 4.100665 7.792825 7.286380 6.699673 6.907063 35 H 3.060186 7.095539 6.247589 5.912044 6.867426 36 H 4.077537 7.789313 7.076971 6.911891 7.133490 37 H 4.343769 6.609585 6.335267 6.415821 5.434068 38 H 4.316253 5.738146 5.918466 5.707375 3.975939 39 H 4.874941 7.183073 7.172402 6.829277 5.459457 40 H 6.687435 8.034922 6.708438 8.122526 9.160255 41 H 6.619311 8.813458 7.406889 8.583918 9.725526 42 H 6.386069 8.159778 6.601787 7.925058 9.566740 26 27 28 29 30 26 H 0.000000 27 H 1.757525 0.000000 28 H 4.113565 3.375910 0.000000 29 H 4.319758 3.182841 1.749344 0.000000 30 H 4.900469 4.314257 1.748528 1.754248 0.000000 31 H 3.853843 4.004601 6.831915 6.004601 6.947777 32 H 2.435034 2.367414 5.506179 4.910636 5.980344 33 H 2.571532 3.361928 5.891403 5.431555 6.043919 34 H 5.668095 5.507421 7.559678 6.319768 7.134200 35 H 5.709587 5.766637 7.157689 6.012168 6.409031 36 H 6.227130 5.770948 7.106027 5.652689 6.379112 37 H 5.240850 4.047540 4.843196 3.170186 4.440651 38 H 3.917576 2.455277 3.986022 2.651512 4.229828 39 H 4.969843 3.778050 5.701109 4.253887 5.716016 40 H 9.393922 8.921733 6.992385 6.221286 5.270315 41 H 9.673396 9.223166 7.887171 6.838658 6.190052 42 H 9.532438 9.350075 7.764390 7.057949 6.021527 31 32 33 34 35 31 H 0.000000 32 H 1.746592 0.000000 33 H 1.747428 1.752662 0.000000 34 H 2.457795 3.805345 3.530858 0.000000 35 H 3.441493 4.504136 3.706234 1.747091 0.000000 36 H 3.832133 4.701455 4.552729 1.738104 1.760903 37 H 4.536453 4.226240 4.891895 3.960308 4.148851 38 H 4.044818 3.109959 4.189934 4.479608 4.881357 39 H 3.509532 3.279368 4.349985 3.405947 4.293806 40 H 9.831712 9.700712 9.326506 8.630105 7.347428 41 H 9.412028 9.584811 9.136446 7.839238 6.543467 42 H 9.719085 9.817094 9.141512 8.405263 6.900748 36 37 38 39 40 36 H 0.000000 37 H 3.041689 0.000000 38 H 4.188547 1.753404 0.000000 39 H 3.216127 1.751113 1.750534 0.000000 40 H 7.153936 6.635366 7.753347 8.340001 0.000000 41 H 6.285183 6.428492 7.807355 8.026097 1.764051 42 H 7.058105 7.232596 8.360875 8.808639 1.774889 41 42 41 H 0.000000 42 H 1.762838 0.000000 Interatomic angles: C1-C2-N3=121.5694 C2-N3-C4=119.2854 N3-C4-C5=121.3378 C2-C1-C6=121.248 C1-C6-C7=123.6034 C6-C7-Si8=110.1345 C7-Si8-C9=109.4362 C7-Si8-C10=114.8362 C9-Si8-C10=105.2716 C7-Si8-C11=109.0969 C9-Si8-C11=111.4413 C10-Si8-C11=106.7283 C6-C7-Si12=116.6462 Si8-C7-Si12=112.1451 C7-Si12-C13=109.0386 C7-Si12-C14=111.3165 C13-Si12-C14=105.3459 C7-Si12-C15=109.732 C13-Si12-C15=112.263 C14-Si12-C15=109.0959 C2-N3-C16=121.2198 C4-N3-C16=119.494 C2-C1-H17=117.5871 C6-C1-H17=121.1625 C1-C2-H18=121.4366 N3-C2-H18=116.991 N3-C4-H19=116.6919 C5-C4-H19=121.9682 C4-C5-H20=117.9402 C6-C7-H21=105.531 Si8-C7-H21=105.052 Si12-C7-H21=106.373 Si8-C9-H22=109.0456 Si8-C9-H23=116.12 H22-C9-H23=106.8616 Si8-C9-H24=110.3517 H22-C9-H24=106.8531 H23-C9-H24=107.1793 Si8-C10-H25=106.7884 Si8-C10-H26=113.2083 H25-C10-H26=107.0324 Si8-C10-H27=114.2348 H25-C10-H27=106.8929 H26-C10-H27=108.2508 Si8-C11-H28=108.8381 Si8-C11-H29=111.3775 H28-C11-H29=106.9885 Si8-C11-H30=114.5149 H28-C11-H30=107.1265 H29-C11-H30=107.6564 Si12-C13-H31=108.9899 Si12-C13-H32=113.1489 H31-C13-H32=107.1617 Si12-C13-H33=112.6534 H31-C13-H33=106.9219 H32-C13-H33=107.6442 Si12-C14-H34=108.5309 Si12-C14-H35=112.5329 H34-C14-H35=106.8379 Si12-C14-H36=114.2935 H34-C14-H36=106.124 H35-C14-H36=108.0776 Si12-C15-H37=112.3345 Si12-C15-H38=112.5608 H37-C15-H38=107.4497 Si12-C15-H39=109.8873 H37-C15-H39=107.127 H38-C15-H39=107.2015 N3-C16-H40=108.9958 N3-C16-H41=108.8044 H40-C16-H41=109.7445 N3-C16-H42=108.9955 H40-C16-H42=110.6302 H41-C16-H42=109.6375 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.612494 1.217712 0.038927 2 6 0 2.970761 1.206612 0.200794 3 7 0 3.690469 0.093903 0.009202 4 6 0 3.064814 -1.039710 -0.362114 5 6 0 1.715040 -1.080613 -0.530356 6 6 0 0.913362 0.056424 -0.308539 7 6 0 -0.587060 0.028885 -0.608378 8 14 0 -1.378179 -1.647823 0.048726 9 6 0 -1.193824 -2.989500 -1.269982 10 6 0 -3.220824 -1.561929 0.413689 11 6 0 -0.528015 -2.142046 1.659109 12 14 0 -1.612099 1.584098 -0.063818 13 6 0 -3.349740 1.461522 -0.790460 14 6 0 -0.877160 3.183172 -0.783929 15 6 0 -1.631565 1.706623 1.814790 16 6 0 5.174662 0.089532 0.192689 17 1 0 1.105608 2.138767 0.195615 18 1 0 3.506531 2.089414 0.476163 19 1 0 3.681964 -1.897881 -0.524748 20 1 0 1.279201 -1.999487 -0.846118 21 1 0 -0.667151 -0.027177 -1.699337 22 1 0 -1.635030 -3.913657 -0.900626 23 1 0 -0.178398 -3.224746 -1.573833 24 1 0 -1.743084 -2.714761 -2.169099 25 1 0 -3.517275 -2.547806 0.770386 26 1 0 -3.820911 -1.347981 -0.464144 27 1 0 -3.488404 -0.852722 1.189051 28 1 0 -1.043442 -3.003980 2.078443 29 1 0 -0.586031 -1.346145 2.398696 30 1 0 0.516460 -2.415626 1.551282 31 1 0 -3.694054 2.458335 -1.054036 32 1 0 -4.072518 1.046237 -0.098354 33 1 0 -3.382698 0.864527 -1.699277 34 1 0 -1.689453 3.878560 -0.981303 35 1 0 -0.366482 3.018041 -1.730691 36 1 0 -0.192099 3.700609 -0.116854 37 1 0 -0.632809 1.819325 2.232277 38 1 0 -2.084971 0.838040 2.284534 39 1 0 -2.207845 2.576775 2.123065 40 1 0 5.427224 -0.584421 0.996932 41 1 0 5.497106 1.087746 0.439392 42 1 0 5.641502 -0.225263 -0.727980 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5685466 0.3057247 0.2299566 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1424.1526338092 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65820843 A.U. after 9 cycles Convg = 0.9663D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000570065 -0.008403360 -0.000632392 2 6 -0.000047820 0.000008057 0.000015070 3 7 0.000215835 -0.000081436 0.000004415 4 6 -0.000045352 0.000037496 0.000011021 5 6 -0.000013075 -0.000117769 -0.000058853 6 6 0.000686640 0.016306466 0.001239721 7 6 0.000939005 -0.013128217 -0.000827445 8 14 -0.000013903 -0.000014409 0.000017209 9 6 -0.000025627 0.000046823 -0.000002604 10 6 -0.000006216 0.000040969 -0.000018605 11 6 0.000024525 0.000017130 0.000065825 12 14 -0.001095979 0.005526003 0.000209168 13 6 0.000096935 -0.000003552 -0.000001695 14 6 0.000044461 0.000111163 0.000071252 15 6 0.000106260 -0.000139157 -0.000325663 16 6 -0.000114350 0.000081392 0.000008671 17 1 -0.000034072 0.000037644 -0.000024912 18 1 -0.000012524 -0.000002157 0.000022319 19 1 -0.000008791 -0.000024399 -0.000021142 20 1 -0.000052084 -0.000143127 0.000103327 21 1 0.000115775 0.000009634 0.000038994 22 1 -0.000015047 0.000000991 -0.000067016 23 1 0.000097358 -0.000034698 -0.000052358 24 1 -0.000051197 0.000037328 0.000063891 25 1 0.000007796 0.000017436 -0.000020397 26 1 0.000019064 -0.000006451 0.000042755 27 1 -0.000135363 -0.000074109 0.000023185 28 1 -0.000013679 0.000002624 0.000002025 29 1 -0.000024698 0.000017032 0.000026195 30 1 0.000044789 -0.000014194 -0.000016259 31 1 -0.000024577 -0.000111645 -0.000026857 32 1 0.000148914 -0.000010116 0.000008377 33 1 -0.000070477 0.000139275 0.000012089 34 1 -0.000033807 -0.000001165 0.000035501 35 1 -0.000050952 0.000022557 -0.000058794 36 1 0.000040315 -0.000120374 0.000064109 37 1 0.000035437 0.000055136 0.000024977 38 1 -0.000142362 -0.000046387 0.000026349 39 1 -0.000004755 -0.000010196 0.000024777 40 1 -0.000021286 0.000008495 -0.000004476 41 1 -0.000021209 -0.000023567 0.000013513 42 1 0.000026160 -0.000013167 -0.000015269 ------------------------------------------------------------------- Cartesian Forces: Max 0.016306466 RMS 0.002080627 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000079( 1) 3 N 2 -0.000008( 2) 1 0.000350( 42) 4 C 3 -0.000123( 3) 2 -0.000117( 43) 1 -0.001367( 82) 0 5 C 4 -0.000046( 4) 3 -0.000032( 44) 2 -0.000552( 83) 0 6 C 1 0.000129( 5) 2 0.000584( 45) 3 -0.001573( 84) 0 7 C 6 0.000123( 6) 1 -0.000743( 46) 2 -0.000726( 85) 0 8 Si 7 -0.000112( 7) 6 0.000734( 47) 1 0.000175( 86) 0 9 C 8 0.000029( 8) 7 0.000054( 48) 6 -0.000261( 87) 0 10 C 8 -0.000006( 9) 7 -0.000408( 49) 6 -0.000281( 88) 0 11 C 8 0.000026( 10) 7 -0.000089( 50) 6 -0.000321( 89) 0 12 Si 7 0.000032( 11) 6 0.001451( 51) 1 0.017213( 90) 0 13 C 12 0.000032( 12) 7 -0.000541( 52) 6 -0.000182( 91) 0 14 C 12 0.000045( 13) 7 -0.000248( 53) 6 -0.000421( 92) 0 15 C 12 0.000108( 14) 7 0.000462( 54) 6 -0.000523( 93) 0 16 C 3 0.000003( 15) 2 -0.000334( 55) 1 -0.000147( 94) 0 17 H 1 0.000042( 16) 2 0.000012( 56) 3 0.000066( 95) 0 18 H 2 0.000022( 17) 1 0.000025( 57) 6 0.000004( 96) 0 19 H 4 -0.000020( 18) 3 0.000025( 58) 2 0.000043( 97) 0 20 H 5 -0.000096( 19) 4 -0.000136( 59) 3 0.000252( 98) 0 21 H 7 0.000035( 20) 6 -0.000091( 60) 1 0.000217( 99) 0 22 H 9 0.000012( 21) 8 -0.000039( 61) 7 0.000126( 100) 0 23 H 9 -0.000029( 22) 8 0.000178( 62) 7 0.000131( 101) 0 24 H 9 -0.000006( 23) 8 -0.000047( 63) 7 0.000167( 102) 0 25 H 10 0.000001( 24) 8 0.000028( 64) 7 -0.000048( 103) 0 26 H 10 -0.000033( 25) 8 -0.000062( 65) 7 0.000029( 104) 0 27 H 10 0.000148( 26) 8 -0.000103( 66) 7 0.000012( 105) 0 28 H 11 -0.000012( 27) 8 0.000004( 67) 7 -0.000015( 106) 0 29 H 11 0.000014( 28) 8 -0.000014( 68) 7 -0.000070( 107) 0 30 H 11 -0.000005( 29) 8 0.000017( 69) 7 -0.000091( 108) 0 31 H 13 -0.000017( 30) 12 0.000000( 70) 7 -0.000226( 109) 0 32 H 13 0.000033( 31) 12 -0.000008( 71) 7 -0.000274( 110) 0 33 H 13 0.000040( 32) 12 -0.000005( 72) 7 -0.000287( 111) 0 34 H 14 -0.000008( 33) 12 0.000082( 73) 7 0.000054( 112) 0 35 H 14 -0.000021( 34) 12 0.000086( 74) 7 0.000126( 113) 0 36 H 14 0.000069( 35) 12 -0.000247( 75) 7 0.000058( 114) 0 37 H 15 0.000005( 36) 12 -0.000138( 76) 7 -0.000038( 115) 0 38 H 15 -0.000073( 37) 12 0.000262( 77) 7 -0.000071( 116) 0 39 H 15 -0.000007( 38) 12 0.000035( 78) 7 -0.000039( 117) 0 40 H 16 -0.000018( 39) 3 0.000003( 79) 2 -0.000029( 118) 0 41 H 16 0.000023( 40) 3 0.000013( 80) 2 0.000047( 119) 0 42 H 16 -0.000003( 41) 3 -0.000031( 81) 2 -0.000056( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.017213051 RMS 0.001601046 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 67 out of a maximum of 130 on scan point 19 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 60 61 62 63 65 64 66 67 Trust test= 8.54D-01 RLast= 7.98D-02 DXMaxT set to 1.00D-01 Maximum step size ( 0.100) exceeded in linear search. -- Step size scaled by 0.945 Quartic linear search produced a step of 1.25778. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.58500 0.00008 0.00014 0.00000 0.00014 2.58514 r2 2.53026 -0.00001 -0.00014 0.00000 -0.00014 2.53012 r3 2.54545 -0.00012 0.00010 0.00000 0.00010 2.54555 r4 2.57160 -0.00005 -0.00008 0.00000 -0.00008 2.57152 r5 2.64434 0.00013 -0.00011 0.00000 -0.00011 2.64423 r6 2.89192 0.00012 0.00025 0.00000 0.00025 2.89217 r7 3.71705 -0.00011 -0.00023 0.00000 -0.00023 3.71682 r8 3.57207 0.00003 -0.00006 0.00000 -0.00006 3.57201 r9 3.55345 -0.00001 0.00010 0.00000 0.00010 3.55354 r10 3.56571 0.00003 -0.00020 0.00000 -0.00020 3.56551 r11 3.66721 0.00003 0.00015 0.00000 0.00015 3.66736 r12 3.56675 0.00003 -0.00024 0.00000 -0.00024 3.56650 r13 3.59333 0.00004 0.00028 0.00000 0.00028 3.59361 r14 3.55779 0.00011 0.00001 0.00000 0.00001 3.55780 r15 2.82608 0.00000 0.00003 0.00000 0.00003 2.82611 r16 2.00865 0.00004 -0.00006 0.00000 -0.00006 2.00859 r17 2.01964 0.00002 -0.00003 0.00000 -0.00003 2.01960 r18 2.02102 -0.00002 0.00004 0.00000 0.00004 2.02106 r19 2.01235 -0.00010 -0.00004 0.00000 -0.00004 2.01231 r20 2.06987 0.00003 0.00010 0.00000 0.00010 2.06998 r21 2.05724 0.00001 0.00001 0.00000 0.00001 2.05725 r22 2.05169 -0.00003 -0.00002 0.00000 -0.00002 2.05167 r23 2.05762 -0.00001 0.00000 0.00000 0.00000 2.05762 r24 2.05891 0.00000 -0.00007 0.00000 -0.00007 2.05884 r25 2.04969 -0.00003 0.00009 0.00000 0.00009 2.04978 r26 2.04908 0.00015 -0.00002 0.00000 -0.00002 2.04906 r27 2.05662 -0.00001 0.00000 0.00000 0.00000 2.05662 r28 2.05608 0.00001 -0.00009 0.00000 -0.00009 2.05600 r29 2.05051 0.00000 0.00016 0.00000 0.00016 2.05066 r30 2.05421 -0.00002 0.00001 0.00000 0.00001 2.05422 r31 2.04744 0.00003 -0.00015 0.00000 -0.00015 2.04729 r32 2.05576 0.00004 0.00008 0.00000 0.00008 2.05584 r33 2.05480 -0.00001 -0.00009 0.00000 -0.00009 2.05471 r34 2.05661 -0.00002 -0.00003 0.00000 -0.00003 2.05658 r35 2.05454 0.00007 0.00013 0.00000 0.00013 2.05467 r36 2.05669 0.00000 -0.00003 0.00000 -0.00003 2.05665 r37 2.05335 -0.00007 0.00006 0.00000 0.00006 2.05341 r38 2.05650 -0.00001 -0.00003 0.00000 -0.00003 2.05647 r39 2.03951 -0.00002 -0.00013 0.00000 -0.00013 2.03938 r40 2.03641 0.00002 -0.00005 0.00000 -0.00005 2.03635 r41 2.03939 0.00000 0.00016 0.00000 0.00016 2.03955 a1 2.12179 0.00035 0.00007 0.00000 0.00007 2.12185 a2 2.08192 -0.00012 0.00000 0.00000 0.00000 2.08192 a3 2.11774 -0.00003 -0.00005 0.00000 -0.00005 2.11769 a4 2.11618 0.00058 -0.00005 0.00000 -0.00005 2.11612 a5 2.15729 -0.00074 0.00062 0.00000 0.00062 2.15791 a6 1.92221 0.00073 0.00068 0.00000 0.00068 1.92289 a7 1.91002 0.00005 0.00114 0.00000 0.00114 1.91116 a8 2.00427 -0.00041 -0.00104 0.00000 -0.00104 2.00323 a9 1.90410 -0.00009 -0.00040 0.00000 -0.00040 1.90370 a10 2.03586 0.00145 -0.00082 0.00000 -0.00082 2.03504 a11 1.90308 -0.00054 0.00087 0.00000 0.00087 1.90396 a12 1.94284 -0.00025 -0.00126 0.00000 -0.00126 1.94159 a13 1.91518 0.00046 0.00004 0.00000 0.00004 1.91523 a14 2.11569 -0.00033 0.00062 0.00000 0.00062 2.11631 a15 2.05228 0.00001 -0.00026 0.00000 -0.00026 2.05202 a16 2.11947 0.00003 -0.00014 0.00000 -0.00014 2.11933 a17 2.03666 0.00003 -0.00009 0.00000 -0.00009 2.03657 a18 2.05844 -0.00014 0.00006 0.00000 0.00006 2.05850 a19 1.84186 -0.00009 -0.00054 0.00000 -0.00054 1.84132 a20 1.90320 -0.00004 -0.00121 0.00000 -0.00121 1.90199 a21 2.02668 0.00018 0.00023 0.00000 0.00023 2.02690 a22 1.92600 -0.00005 0.00102 0.00000 0.00102 1.92702 a23 1.86381 0.00003 0.00029 0.00000 0.00029 1.86410 a24 1.97586 -0.00006 -0.00001 0.00000 -0.00001 1.97585 a25 1.99377 -0.00010 -0.00032 0.00000 -0.00032 1.99345 a26 1.89958 0.00000 0.00039 0.00000 0.00039 1.89998 a27 1.94390 -0.00001 0.00007 0.00000 0.00007 1.94398 a28 1.99866 0.00002 -0.00051 0.00000 -0.00051 1.99815 a29 1.90223 0.00000 -0.00024 0.00000 -0.00024 1.90199 a30 1.97482 -0.00001 0.00069 0.00000 0.00069 1.97551 a31 1.96617 0.00000 -0.00044 0.00000 -0.00044 1.96573 a32 1.89422 0.00008 0.00033 0.00000 0.00033 1.89455 a33 1.96407 0.00009 0.00043 0.00000 0.00043 1.96450 a34 1.99480 -0.00025 -0.00083 0.00000 -0.00083 1.99397 a35 1.96061 -0.00014 0.00047 0.00000 0.00047 1.96108 a36 1.96456 0.00026 -0.00059 0.00000 -0.00059 1.96396 a37 1.91789 0.00004 0.00014 0.00000 0.00014 1.91804 a38 1.90233 0.00000 -0.00019 0.00000 -0.00019 1.90214 a39 1.89899 0.00001 -0.00006 0.00000 -0.00006 1.89893 a40 1.90233 -0.00003 0.00024 0.00000 0.00024 1.90257 d1 0.00935 -0.00137 0.00006 0.00000 0.00006 0.00941 d2 -0.01420 -0.00055 -0.00004 0.00000 -0.00004 -0.01425 d3 0.02278 -0.00157 -0.00030 0.00000 -0.00030 0.02248 d4 3.22683 -0.00073 -0.00086 0.00000 -0.00086 3.22597 d6 4.78101 -0.00026 0.00343 0.00000 0.00343 4.78443 d7 2.71968 -0.00028 0.00397 0.00000 0.00397 2.72364 d8 0.63003 -0.00032 0.00339 0.00000 0.00339 0.63342 d10 2.97313 -0.00018 0.00151 0.00000 0.00151 2.97464 d11 0.95210 -0.00042 0.00095 0.00000 0.00095 0.95305 d12 5.12576 -0.00052 0.00137 0.00000 0.00137 5.12713 d13 3.14511 -0.00015 -0.00434 0.00000 -0.00434 3.14077 d14 3.15455 0.00007 -0.00054 0.00000 -0.00054 3.15401 d15 3.15297 0.00000 0.00011 0.00000 0.00011 3.15307 d16 3.11854 0.00004 0.00011 0.00000 0.00011 3.11865 d17 3.11799 0.00025 0.00028 0.00000 0.00028 3.11827 d18 8.07783 0.00022 -0.00146 0.00000 -0.00146 8.07637 d19 3.14329 0.00013 0.01517 0.00000 0.01517 3.15846 d20 1.03611 0.00013 0.01686 0.00000 0.01686 1.05297 d21 5.18666 0.00017 0.01507 0.00000 0.01507 5.20173 d22 3.14704 -0.00005 -0.00386 0.00000 -0.00386 3.14318 d23 1.09572 0.00003 -0.00413 0.00000 -0.00413 1.09159 d24 5.20562 0.00001 -0.00388 0.00000 -0.00388 5.20173 d25 3.02885 -0.00002 -0.00014 0.00000 -0.00014 3.02871 d26 0.97434 -0.00007 -0.00048 0.00000 -0.00048 0.97385 d27 5.12044 -0.00009 -0.00010 0.00000 -0.00010 5.12034 d28 3.76059 -0.00023 -0.01108 0.00000 -0.01108 3.74951 d29 1.68171 -0.00027 -0.01136 0.00000 -0.01136 1.67035 d30 5.82883 -0.00029 -0.01158 0.00000 -0.01158 5.81725 d31 2.56533 0.00005 -0.00671 0.00000 -0.00671 2.55862 d32 0.50544 0.00013 -0.00719 0.00000 -0.00719 0.49825 d33 4.62843 0.00006 -0.00674 0.00000 -0.00674 4.62169 d34 1.06428 -0.00004 -0.00210 0.00000 -0.00210 1.06217 d35 -1.05540 -0.00007 -0.00198 0.00000 -0.00198 -1.05738 d36 3.14393 -0.00004 -0.00168 0.00000 -0.00168 3.14225 d37 -4.23798 -0.00003 0.05320 0.00000 0.05320 -4.18478 d38 -0.04302 0.00005 0.05462 0.00000 0.05462 0.01160 d39 -2.12898 -0.00006 0.05345 0.00000 0.05345 -2.07554 d5 10.04814 0.00017 -0.00256 0.00000 -0.00256 10.04558 d9 6.02139 0.01721 0.00000 0.00000 0.00000 6.02139 Item Value Threshold Converged? Maximum Force 0.001573 0.002500 YES RMS Force 0.000308 0.001667 YES Maximum Displacement 0.054622 0.010000 NO RMS Displacement 0.009167 0.006667 NO Predicted change in Energy=-4.259826D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.367999( 1) 3 3 N 2 1.338883( 2) 1 121.573( 42) 4 4 C 3 1.347047( 3) 2 119.285( 43) 1 0.539( 82) 0 5 5 C 4 1.360790( 4) 3 121.335( 44) 2 -0.816( 83) 0 6 6 C 1 1.399267( 5) 2 121.245( 45) 3 1.288( 84) 0 7 7 C 6 1.530470( 6) 1 123.639( 46) 2 184.834( 85) 0 8 8 Si 7 1.966858( 7) 6 110.174( 47) 1 575.569( 86) 0 9 9 C 8 1.890228( 8) 7 109.501( 48) 6 274.128( 87) 0 10 10 C 8 1.880454( 9) 7 114.777( 49) 6 156.053( 88) 0 11 11 C 8 1.886789( 10) 7 109.074( 50) 6 36.293( 89) 0 12 12 Si 7 1.940681( 11) 6 116.599( 51) 1 345.000( 90) 0 13 13 C 12 1.887312( 12) 7 109.089( 52) 6 170.434( 91) 0 14 14 C 12 1.901658( 13) 7 111.245( 53) 6 54.605( 92) 0 15 15 C 12 1.882705( 14) 7 109.734( 54) 6 293.763( 93) 0 16 16 C 3 1.495515( 15) 2 121.255( 55) 1 179.953( 94) 0 17 17 H 1 1.062901( 16) 2 117.572( 56) 3 180.712( 95) 0 18 18 H 2 1.068729( 17) 1 121.429( 57) 6 180.658( 96) 0 19 19 H 4 1.069499( 18) 3 116.687( 58) 2 178.685( 97) 0 20 20 H 5 1.064868( 19) 4 117.943( 59) 3 178.664( 98) 0 21 21 H 7 1.095385( 20) 6 105.500( 60) 1 462.742( 99) 0 22 22 H 9 1.088651( 21) 8 108.976( 61) 7 180.967(100) 0 23 23 H 9 1.085696( 22) 8 116.133( 62) 7 60.331(101) 0 24 24 H 9 1.088846( 23) 8 110.410( 63) 7 298.037(102) 0 25 25 H 10 1.089492( 24) 8 106.805( 64) 7 180.091(103) 0 26 26 H 10 1.084699( 25) 8 113.208( 65) 7 62.543(104) 0 27 27 H 10 1.084313( 26) 8 114.216( 66) 7 298.037(105) 0 28 28 H 11 1.088318( 27) 8 108.861( 67) 7 173.533(106) 0 29 29 H 11 1.087987( 28) 8 111.382( 68) 7 55.798(107) 0 30 30 H 11 1.085163( 29) 8 114.485( 69) 7 293.374(108) 0 31 31 H 13 1.087048( 30) 12 108.976( 70) 7 214.831(109) 0 32 32 H 13 1.083380( 31) 12 113.188( 71) 7 95.704(110) 0 33 33 H 13 1.087902( 32) 12 112.628( 72) 7 333.304(111) 0 34 34 H 14 1.087305( 33) 12 108.550( 73) 7 146.598(112) 0 35 35 H 14 1.088294( 34) 12 112.557( 74) 7 28.548(113) 0 36 36 H 14 1.087282( 35) 12 114.246( 75) 7 264.803(114) 0 37 37 H 15 1.088333( 36) 12 112.362( 76) 7 60.858(115) 0 38 38 H 15 1.086620( 37) 12 112.527( 77) 7 -60.584(116) 0 39 39 H 15 1.088238( 38) 12 109.896( 78) 7 180.038(117) 0 40 40 H 16 1.079195( 39) 3 108.985( 79) 2 -239.771(118) 0 41 41 H 16 1.077592( 40) 3 108.801( 80) 2 0.665(119) 0 42 42 H 16 1.079285( 41) 3 109.009( 81) 2 -118.920(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.367999 3 7 0 1.140690 0.000000 2.069022 4 6 0 2.317203 0.011058 1.413101 5 6 0 2.369394 0.005661 0.053322 6 6 0 1.196011 -0.026894 -0.725798 7 6 0 1.264692 0.078970 -2.251056 8 14 0 2.721061 -1.046661 -2.944221 9 6 0 4.343069 -0.077011 -2.901440 10 6 0 2.515612 -1.587714 -4.733399 11 6 0 2.831146 -2.619654 -1.908100 12 14 0 -0.396800 -0.192058 -3.216577 13 6 0 -0.140522 0.271011 -5.028161 14 6 0 -1.758868 0.975279 -2.585388 15 6 0 -0.968151 -1.974147 -3.010916 16 6 0 1.132393 0.001046 3.564514 17 1 0 -0.942112 0.011702 -0.491983 18 1 0 -0.911879 0.010034 1.925275 19 1 0 3.201831 0.032525 2.013767 20 1 0 3.327974 0.036929 -0.409377 21 1 0 1.577954 1.107747 -2.459271 22 1 0 5.139501 -0.701475 -3.302563 23 1 0 4.671836 0.262105 -1.923866 24 1 0 4.277516 0.801132 -3.541872 25 1 0 3.383546 -2.198591 -4.979395 26 1 0 2.502607 -0.758074 -5.432041 27 1 0 1.638515 -2.198714 -4.915375 28 1 0 3.558136 -3.290073 -2.362479 29 1 0 1.880497 -3.148384 -1.887470 30 1 0 3.141603 -2.460560 -0.880538 31 1 0 -1.055748 0.713945 -5.412667 32 1 0 0.091648 -0.579908 -5.657244 33 1 0 0.648951 1.007014 -5.164412 34 1 0 -2.399750 1.243273 -3.421859 35 1 0 -1.359287 1.904589 -2.184014 36 1 0 -2.410559 0.535991 -1.834050 37 1 0 -1.155423 -2.231431 -1.970146 38 1 0 -0.248168 -2.689562 -3.398922 39 1 0 -1.899526 -2.129226 -3.551981 40 1 0 1.643842 -0.880649 3.919052 41 1 0 0.110449 -0.010113 3.906141 42 1 0 1.624278 0.894261 3.918167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367999 0.000000 3 N 2.362631 1.338883 0.000000 4 C 2.714112 2.317668 1.347047 0.000000 5 C 2.370001 2.709692 2.360675 1.360790 0.000000 6 C 1.399267 2.411462 2.795496 2.415242 1.408870 7 C 2.583203 3.834480 4.322579 3.812930 2.556541 8 Si 4.143442 5.205277 5.359633 4.502013 3.196298 9 C 5.223651 6.090672 5.913260 4.767300 3.554272 10 C 5.590546 6.787945 7.119282 6.354124 5.047071 11 C 4.303350 5.060712 5.053487 4.267923 3.309483 12 Si 3.246645 4.605721 5.508023 5.370380 4.287560 13 C 5.037420 6.403441 7.216991 6.899118 5.673761 14 C 3.275518 4.435544 5.569752 5.790681 4.994547 15 C 3.728296 4.899945 5.843820 5.857176 4.944533 16 C 3.740063 2.471233 1.495515 2.456105 3.722722 17 H 1.062901 2.085004 3.301052 3.775245 3.356108 18 H 2.130330 1.068729 2.057621 3.269448 3.777695 19 H 3.782597 3.266466 2.062138 1.069499 2.130027 20 H 3.353262 3.773041 3.305758 2.084167 1.064868 21 H 3.124909 4.285445 4.682279 4.092002 2.855538 22 H 6.149266 6.980021 6.733237 5.541711 4.408572 23 H 5.059250 5.721112 5.336744 4.091781 3.045698 24 H 5.611044 6.560929 6.477933 5.386910 4.147183 25 H 6.409100 7.521409 7.716500 6.847163 5.587081 26 H 6.028664 7.285482 7.661294 6.890711 5.539878 27 H 5.628497 6.855644 7.339207 6.737456 5.484652 28 H 5.391310 6.115667 6.025515 5.166468 4.255710 29 H 4.124455 4.903740 5.110133 4.589831 3.735465 30 H 4.086486 4.580386 4.331040 3.471212 2.747845 31 H 5.560691 6.899402 7.830052 7.646041 6.489245 32 H 5.687628 7.049733 7.818694 7.435866 6.175888 33 H 5.301543 6.641355 7.319729 6.858473 5.584566 34 H 4.360464 5.499751 6.650580 6.866209 6.029370 35 H 3.200787 4.253459 5.288257 5.480992 4.744962 36 H 3.076007 4.043661 5.304020 5.759450 5.166370 37 H 3.193081 4.178217 5.154250 5.341746 4.639326 38 H 4.341429 5.478947 6.249886 6.085231 5.102338 39 H 4.556136 5.687531 6.735888 6.856651 5.981609 40 H 4.340130 3.160005 2.109814 2.743783 4.031852 41 H 3.907716 2.540565 2.106302 3.329484 4.466239 42 H 4.334745 3.152989 2.110189 2.745095 4.035075 6 7 8 9 10 6 C 0.000000 7 C 1.530470 0.000000 8 Si 2.878733 1.966858 0.000000 9 C 3.826213 3.150196 1.890228 0.000000 10 C 4.498708 3.241090 1.880454 2.996314 0.000000 11 C 3.285409 3.139103 1.886789 3.120524 3.024363 12 Si 2.961133 1.940681 3.244316 4.751727 3.568018 13 C 4.515019 3.118304 3.777264 4.974601 3.255272 14 C 3.632319 3.171288 4.928161 6.200068 5.427160 15 C 3.700967 3.127021 3.804597 5.640937 3.905494 16 C 4.290874 5.817596 6.781237 7.219632 8.561122 17 H 2.151216 2.822915 4.533480 5.809173 5.701193 18 H 3.387145 4.709985 6.166591 7.135771 7.657574 19 H 3.395888 4.684376 5.096806 5.047146 6.972827 20 H 2.156261 2.765987 2.822755 2.693284 4.690049 21 H 2.106708 1.095385 2.486633 3.040563 3.649160 22 H 4.758770 4.090099 2.469092 1.088651 3.117291 23 H 3.687851 3.427713 2.561155 1.085696 3.995573 24 H 4.255770 3.356312 2.488791 1.088846 3.198536 25 H 5.253063 4.137711 2.430589 3.120847 1.089492 26 H 4.938678 3.514504 2.514011 3.202357 1.084699 27 H 4.739744 3.525079 2.526773 3.983990 1.084313 28 H 4.348183 4.077100 2.464145 3.351174 3.099377 29 H 3.400250 3.305635 2.498101 4.065185 3.307321 30 H 3.119616 3.442430 2.536681 3.347966 3.999783 31 H 5.252238 3.972835 4.843268 6.006588 4.302750 32 H 5.083759 3.662277 3.806858 5.091360 2.782942 33 H 4.590156 3.118981 3.666125 4.465721 3.225339 34 H 4.670286 4.019268 5.629799 6.890544 5.821977 35 H 3.519457 3.197288 5.092842 6.079335 5.806065 36 H 3.814762 3.726960 5.483684 6.864880 6.097828 37 H 3.455088 3.357652 4.168889 5.978483 4.639660 38 H 4.039932 3.357248 3.423770 5.305881 3.260886 39 H 4.689293 4.071954 4.784469 6.603392 4.602438 40 H 4.743846 6.255786 6.949278 7.379076 8.724954 41 H 4.757477 6.265085 7.403863 8.016402 9.105783 42 H 4.753772 6.233243 7.215433 7.405554 9.044571 11 12 13 14 15 11 C 0.000000 12 Si 4.245583 0.000000 13 C 5.188597 1.887312 0.000000 14 C 5.869455 1.901658 3.013665 0.000000 15 C 4.008434 1.882705 3.129693 3.083086 0.000000 16 C 6.301058 6.954057 8.690642 6.865116 7.179829 17 H 4.813201 2.786090 4.613751 2.444978 3.207694 18 H 5.968271 5.171537 7.000955 4.689901 5.320350 19 H 4.748948 6.352723 7.798522 6.830048 6.831026 20 H 3.090379 4.669770 5.780867 5.611728 5.410094 21 H 3.970869 2.482470 3.201949 3.341831 4.035471 22 H 3.309447 5.560354 5.639332 7.135359 6.245652 23 H 3.419492 5.250565 5.726737 6.503859 6.163761 24 H 4.057460 4.789727 4.691391 6.114174 5.958281 25 H 3.148855 4.628685 4.303530 6.499934 4.781480 26 H 3.998947 3.692590 2.865007 5.410001 4.403049 27 H 3.262401 3.324920 3.045855 5.200508 3.236062 28 H 1.088318 5.095950 5.785088 6.820077 4.758088 29 H 1.087987 3.961372 5.063666 5.544065 3.279597 30 H 1.085163 4.808688 5.952865 6.223031 4.654587 31 H 6.205064 2.465332 1.087048 2.925095 3.605817 32 H 5.071636 2.519101 1.083380 3.908877 3.173346 33 H 5.340249 2.515040 1.087902 3.528450 4.017446 34 H 6.676522 2.472675 2.937620 1.087305 3.545439 35 H 6.172896 2.527547 3.499020 1.088294 3.985141 36 H 6.118746 2.548854 3.927547 1.087282 3.125115 37 H 4.005909 2.507617 4.079669 3.320491 1.088333 38 H 3.421931 2.508560 3.380977 4.046618 1.086620 39 H 5.032110 2.474531 3.321798 3.254541 1.088238 40 H 6.195929 7.453561 9.195808 7.571700 7.486167 41 H 6.929452 7.143075 8.942247 6.826807 7.270935 42 H 6.910103 7.494626 9.140008 7.331335 7.934774 16 17 18 19 20 16 C 0.000000 17 H 4.556188 0.000000 18 H 2.620349 2.417447 0.000000 19 H 2.586190 4.842672 4.114723 0.000000 20 H 4.540228 4.270959 4.840214 2.426429 0.000000 21 H 6.140790 3.379685 5.160280 4.878642 2.900222 22 H 7.981679 6.737507 8.028433 5.705847 3.492478 23 H 6.535910 5.799086 6.786553 4.209344 2.037240 24 H 7.812340 6.096683 7.579272 5.710778 3.361274 25 H 9.105189 6.613137 8.426338 7.342698 5.087799 26 H 9.131908 6.071476 8.147319 7.520240 5.151739 27 H 8.775170 5.577810 7.627422 7.445495 5.306259 28 H 7.200343 5.886655 7.018303 5.506191 3.864780 29 H 6.340559 4.461014 5.684187 5.204205 3.798179 30 H 5.463964 4.789549 5.514266 3.820484 2.548367 31 H 9.267468 4.971840 7.373031 8.587388 6.686425 32 H 9.298466 5.300810 7.671356 8.300164 6.196322 33 H 8.799990 5.035247 7.327606 7.680695 5.543337 34 H 7.926447 3.496520 5.685638 7.898712 6.583094 35 H 6.548093 2.572942 4.547062 6.475322 5.348636 36 H 6.479442 2.057271 4.081078 6.823349 5.933761 37 H 6.391441 2.694831 4.500865 6.323190 5.261398 38 H 7.591756 4.028484 6.006280 6.972048 5.399993 39 H 8.023409 3.855361 5.962568 7.853316 6.472631 40 H 1.079195 5.190440 3.361572 2.625133 4.734294 41 H 1.077592 4.522373 2.229213 3.624851 5.383157 42 H 1.079285 5.178290 3.344483 2.618779 4.729190 21 22 23 24 25 21 H 0.000000 22 H 4.082774 0.000000 23 H 3.251749 1.745853 0.000000 24 H 2.924666 1.748747 1.750423 0.000000 25 H 4.532445 2.852455 4.129282 3.444415 0.000000 26 H 3.629549 3.389851 4.248954 3.025585 1.748151 27 H 4.119319 4.135190 4.919938 4.224916 1.746205 28 H 4.824034 3.175738 3.748423 4.318152 2.840785 29 H 4.305013 4.314042 4.407304 4.907283 3.566688 30 H 4.203595 3.598915 3.292879 4.360234 4.114340 31 H 3.976683 6.696049 6.721689 5.652538 5.327093 32 H 3.909516 5.571366 5.968686 4.889127 3.730443 33 H 2.861988 5.152714 5.219160 3.980140 4.217600 34 H 4.094761 7.786950 7.294792 6.692965 6.907884 35 H 3.055832 7.090626 6.256187 5.902114 6.866201 36 H 4.077504 7.790460 7.088257 6.907771 7.137421 37 H 4.342891 6.613787 6.338518 6.417445 5.445999 38 H 4.317085 5.743584 5.924067 5.717272 3.991027 39 H 4.874923 7.186696 7.179974 6.836882 5.472949 40 H 6.681397 8.025176 6.679395 8.088882 9.162199 41 H 6.627342 8.816732 7.407384 8.572950 9.718814 42 H 6.381178 8.187925 6.619409 7.918366 9.582659 26 27 28 29 30 26 H 0.000000 27 H 1.757567 0.000000 28 H 4.116718 3.375394 0.000000 29 H 4.320253 3.182552 1.749338 0.000000 30 H 4.901322 4.313670 1.748640 1.754252 0.000000 31 H 3.850858 3.998741 6.828157 5.997177 6.945173 32 H 2.428000 2.358749 5.496999 4.899821 5.971264 33 H 2.573559 3.364216 5.897384 5.433450 6.048881 34 H 5.663861 5.512299 7.561079 6.321511 7.133252 35 H 5.705583 5.769250 7.155237 6.009715 6.404029 36 H 6.225700 5.776519 7.109383 5.656026 6.380831 37 H 5.247541 4.059746 4.846885 3.172451 4.438939 38 H 3.928229 2.469845 3.990335 2.650701 4.229095 39 H 4.979303 3.792282 5.705134 4.254157 5.714838 40 H 9.391242 8.932212 6.994818 6.238134 5.270243 41 H 9.668687 9.216513 7.870215 6.822590 6.172915 42 H 9.535620 9.359389 7.790698 7.079127 6.048526 31 32 33 34 35 31 H 0.000000 32 H 1.746537 0.000000 33 H 1.747432 1.752653 0.000000 34 H 2.459644 3.811562 3.519500 0.000000 35 H 3.454558 4.510130 3.704245 1.747043 0.000000 36 H 3.830623 4.703518 4.546841 1.738246 1.760882 37 H 4.531680 4.228169 4.893529 3.966029 4.146561 38 H 4.036238 3.109041 4.193620 4.482970 4.880248 39 H 3.501104 3.285924 4.350938 3.411877 4.293583 40 H 9.844363 9.705936 9.330722 8.645845 7.350085 41 H 9.419366 9.580364 9.143274 7.846761 6.551046 42 H 9.709764 9.808702 9.135492 8.377982 6.867244 36 37 38 39 40 36 H 0.000000 37 H 3.041795 0.000000 38 H 4.186759 1.753396 0.000000 39 H 3.211826 1.751096 1.750539 0.000000 40 H 7.179361 6.659065 7.772040 8.362460 0.000000 41 H 6.293132 6.408388 7.789223 8.009634 1.763319 42 H 7.035358 7.222806 8.360002 8.795555 1.775018 41 42 41 H 0.000000 42 H 1.763439 0.000000 Interatomic angles: C1-C2-N3=121.5732 C2-N3-C4=119.2854 N3-C4-C5=121.3347 C2-C1-C6=121.245 C1-C6-C7=123.6391 C6-C7-Si8=110.1735 C7-Si8-C9=109.5014 C7-Si8-C10=114.7767 C9-Si8-C10=105.2412 C7-Si8-C11=109.0741 C9-Si8-C11=111.4181 C10-Si8-C11=106.7976 C6-C7-Si12=116.5989 Si8-C7-Si12=112.2514 C7-Si12-C13=109.0888 C7-Si12-C14=111.2446 C13-Si12-C14=105.3814 C7-Si12-C15=109.7344 C13-Si12-C15=112.2289 C14-Si12-C15=109.1126 C2-N3-C16=121.2554 C4-N3-C16=119.4566 C2-C1-H17=117.5723 C6-C1-H17=121.1801 C1-C2-H18=121.4288 N3-C2-H18=116.9951 N3-C4-H19=116.6869 C5-C4-H19=121.9765 C4-C5-H20=117.9434 C6-C7-H21=105.4998 Si8-C7-H21=104.996 Si12-C7-H21=106.3459 Si8-C9-H22=108.9762 Si8-C9-H23=116.1329 H22-C9-H23=106.822 Si8-C9-H24=110.4103 H22-C9-H24=106.8543 H23-C9-H24=107.213 Si8-C10-H25=106.8053 Si8-C10-H26=113.2077 H25-C10-H26=107.0363 Si8-C10-H27=114.2165 H25-C10-H27=106.8914 H26-C10-H27=108.2519 Si8-C11-H28=108.8606 Si8-C11-H29=111.3818 H28-C11-H29=106.9912 Si8-C11-H30=114.4855 H28-C11-H30=107.1305 H29-C11-H30=107.6541 Si12-C13-H31=108.9759 Si12-C13-H32=113.1884 H31-C13-H32=107.1619 Si12-C13-H33=112.6282 H31-C13-H33=106.9188 H32-C13-H33=107.6458 Si12-C14-H34=108.5499 Si12-C14-H35=112.5575 H34-C14-H35=106.8384 Si12-C14-H36=114.246 H34-C14-H36=106.1352 H35-C14-H36=108.0721 Si12-C15-H37=112.3616 Si12-C15-H38=112.5269 H37-C15-H38=107.448 Si12-C15-H39=109.8956 H37-C15-H39=107.128 H38-C15-H39=107.2008 N3-C16-H40=108.9847 N3-C16-H41=108.8008 H40-C16-H41=109.684 N3-C16-H42=109.0091 H40-C16-H42=110.6407 H41-C16-H42=109.6883 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.612641 1.218350 0.037925 2 6 0 2.970948 1.206599 0.200051 3 7 0 3.689923 0.093098 0.010848 4 6 0 3.063582 -1.040879 -0.358381 5 6 0 1.713855 -1.081163 -0.526789 6 6 0 0.912866 0.056956 -0.307660 7 6 0 -0.587809 0.028720 -0.606853 8 14 0 -1.378627 -1.648759 0.048283 9 6 0 -1.190001 -2.991785 -1.268405 10 6 0 -3.222622 -1.563447 0.406767 11 6 0 -0.531854 -2.141100 1.660904 12 14 0 -1.611612 1.585250 -0.063455 13 6 0 -3.350981 1.462849 -0.785647 14 6 0 -0.875551 3.181690 -0.788642 15 6 0 -1.627595 1.711583 1.814939 16 6 0 5.174776 0.088558 0.189057 17 1 0 1.106586 2.140059 0.193222 18 1 0 3.507130 2.089544 0.474092 19 1 0 3.680281 -1.899772 -0.519046 20 1 0 1.277355 -2.000374 -0.840576 21 1 0 -0.667771 -0.027353 -1.697876 22 1 0 -1.645414 -3.911075 -0.904172 23 1 0 -0.173033 -3.238195 -1.557877 24 1 0 -1.724371 -2.712420 -2.175042 25 1 0 -3.520979 -2.550236 0.759220 26 1 0 -3.819414 -1.346211 -0.472563 27 1 0 -3.492488 -0.856590 1.183466 28 1 0 -1.046923 -3.003513 2.079693 29 1 0 -0.592392 -1.344879 2.399877 30 1 0 0.513298 -2.413258 1.555237 31 1 0 -3.699278 2.460766 -1.039666 32 1 0 -4.070597 1.039139 -0.095477 33 1 0 -3.384208 0.873725 -1.699628 34 1 0 -1.687586 3.875253 -0.993098 35 1 0 -0.360158 3.012764 -1.732155 36 1 0 -0.194077 3.702791 -0.120639 37 1 0 -0.628092 1.822872 2.230966 38 1 0 -2.082171 0.844631 2.286637 39 1 0 -2.201702 2.583365 2.122606 40 1 0 5.433819 -0.622116 0.958798 41 1 0 5.492143 1.075142 0.484239 42 1 0 5.640414 -0.178216 -0.747355 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5682652 0.3057987 0.2299079 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1424.0834934353 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65821263 A.U. after 10 cycles Convg = 0.2192D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000565594 -0.008336927 -0.000588477 2 6 -0.000062026 -0.000011357 0.000018406 3 7 0.000348040 -0.000088021 0.000010882 4 6 -0.000066294 0.000053370 -0.000008299 5 6 -0.000041219 -0.000054056 -0.000037200 6 6 0.000834976 0.016093293 0.001201768 7 6 0.000993986 -0.012915220 -0.000766506 8 14 -0.000161707 -0.000082492 -0.000045224 9 6 -0.000001984 0.000051754 0.000003800 10 6 0.000023375 0.000028859 0.000017127 11 6 0.000080788 -0.000004666 0.000068212 12 14 -0.001073100 0.005476385 0.000242817 13 6 0.000068467 0.000014263 0.000004851 14 6 0.000072210 0.000106902 0.000053163 15 6 0.000139738 -0.000137444 -0.000347755 16 6 -0.000206279 0.000091488 0.000005448 17 1 -0.000058704 0.000038744 -0.000067823 18 1 -0.000022244 0.000000489 0.000039197 19 1 -0.000015070 -0.000026541 -0.000038475 20 1 -0.000057647 -0.000139370 0.000128040 21 1 0.000068931 0.000044606 0.000032925 22 1 -0.000007028 0.000009443 -0.000071970 23 1 0.000072222 0.000004891 -0.000045162 24 1 -0.000041539 0.000024422 0.000069815 25 1 0.000019491 0.000004771 -0.000011264 26 1 0.000047261 -0.000039951 0.000068665 27 1 -0.000169660 -0.000092107 0.000035754 28 1 -0.000009360 0.000000507 0.000008535 29 1 -0.000046419 0.000007613 0.000023213 30 1 0.000034197 -0.000040304 -0.000065083 31 1 -0.000051251 -0.000105957 -0.000020187 32 1 0.000103681 0.000009634 0.000023744 33 1 -0.000086846 0.000145650 0.000020173 34 1 -0.000056512 0.000008196 0.000027378 35 1 -0.000045645 0.000025165 -0.000071755 36 1 0.000049030 -0.000122845 0.000041621 37 1 0.000045089 0.000067681 0.000030348 38 1 -0.000124037 -0.000066646 0.000007558 39 1 -0.000006140 -0.000008814 0.000009548 40 1 -0.000028473 0.000014577 -0.000010167 41 1 -0.000040922 -0.000023918 0.000026574 42 1 0.000044221 -0.000026066 -0.000024215 ------------------------------------------------------------------- Cartesian Forces: Max 0.016093293 RMS 0.002053987 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000110( 1) 3 N 2 -0.000027( 2) 1 0.000548( 42) 4 C 3 -0.000180( 3) 2 -0.000235( 43) 1 -0.001028( 82) 0 5 C 4 -0.000094( 4) 3 -0.000072( 44) 2 -0.000403( 83) 0 6 C 1 0.000213( 5) 2 0.000955( 45) 3 -0.001262( 84) 0 7 C 6 0.000126( 6) 1 -0.001171( 46) 2 -0.000579( 85) 0 8 Si 7 -0.000066( 7) 6 0.000447( 47) 1 0.000541( 86) 0 9 C 8 0.000064( 8) 7 -0.000107( 48) 6 -0.000279( 87) 0 10 C 8 -0.000068( 9) 7 -0.000130( 49) 6 -0.000503( 88) 0 11 C 8 0.000053( 10) 7 0.000147( 50) 6 -0.000170( 89) 0 12 Si 7 0.000060( 11) 6 0.001275( 51) 1 0.017002( 90) 0 13 C 12 -0.000007( 12) 7 -0.000156( 52) 6 -0.000489( 91) 0 14 C 12 0.000014( 13) 7 -0.000167( 53) 6 -0.000265( 92) 0 15 C 12 0.000088( 14) 7 0.000388( 54) 6 -0.000760( 93) 0 16 C 3 -0.000001( 15) 2 -0.000586( 55) 1 -0.000182( 94) 0 17 H 1 0.000084( 16) 2 0.000066( 56) 3 0.000068( 95) 0 18 H 2 0.000039( 17) 1 0.000044( 57) 6 0.000000( 96) 0 19 H 4 -0.000035( 18) 3 0.000047( 58) 2 0.000047( 97) 0 20 H 5 -0.000112( 19) 4 -0.000176( 59) 3 0.000245( 98) 0 21 H 7 0.000055( 20) 6 -0.000089( 60) 1 0.000108( 99) 0 22 H 9 0.000016( 21) 8 -0.000017( 61) 7 0.000137( 100) 0 23 H 9 -0.000017( 22) 8 0.000162( 62) 7 0.000049( 101) 0 24 H 9 -0.000019( 23) 8 -0.000033( 63) 7 0.000156( 102) 0 25 H 10 0.000015( 24) 8 0.000006( 64) 7 -0.000033( 103) 0 26 H 10 -0.000075( 25) 8 -0.000065( 65) 7 0.000081( 104) 0 27 H 10 0.000183( 26) 8 -0.000144( 66) 7 0.000015( 105) 0 28 H 11 -0.000010( 27) 8 0.000015( 67) 7 -0.000004( 106) 0 29 H 11 0.000037( 28) 8 -0.000022( 68) 7 -0.000068( 107) 0 30 H 11 -0.000058( 29) 8 0.000054( 69) 7 -0.000102( 108) 0 31 H 13 0.000007( 30) 12 -0.000035( 70) 7 -0.000229( 109) 0 32 H 13 0.000001( 31) 12 -0.000015( 71) 7 -0.000201( 110) 0 33 H 13 0.000033( 32) 12 -0.000018( 72) 7 -0.000318( 111) 0 34 H 14 0.000014( 33) 12 0.000108( 73) 7 0.000062( 112) 0 35 H 14 -0.000022( 34) 12 0.000073( 74) 7 0.000149( 113) 0 36 H 14 0.000049( 35) 12 -0.000263( 75) 7 0.000038( 114) 0 37 H 15 0.000005( 36) 12 -0.000170( 76) 7 -0.000049( 115) 0 38 H 15 -0.000041( 37) 12 0.000261( 77) 7 -0.000087( 116) 0 39 H 15 0.000002( 38) 12 0.000023( 78) 7 -0.000017( 117) 0 40 H 16 -0.000029( 39) 3 -0.000001( 79) 2 -0.000033( 118) 0 41 H 16 0.000047( 40) 3 0.000025( 80) 2 0.000045( 119) 0 42 H 16 -0.000009( 41) 3 -0.000046( 81) 2 -0.000099( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.017002015 RMS 0.001580507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 68 out of a maximum of 130 on scan point 19 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 61 62 63 65 64 67 68 Eigenvalues --- 0.00030 0.00295 0.00383 0.00552 0.00660 Eigenvalues --- 0.01067 0.01626 0.02961 0.03655 0.04196 Eigenvalues --- 0.06126 0.07517 0.07795 0.07875 0.07981 Eigenvalues --- 0.08249 0.08294 0.08398 0.08481 0.08898 Eigenvalues --- 0.09050 0.09331 0.09536 0.09732 0.10071 Eigenvalues --- 0.10619 0.11840 0.13205 0.14070 0.15912 Eigenvalues --- 0.17171 0.17805 0.18319 0.18514 0.18758 Eigenvalues --- 0.18960 0.19596 0.19842 0.20033 0.20182 Eigenvalues --- 0.20678 0.21776 0.22054 0.22692 0.23273 Eigenvalues --- 0.23628 0.24508 0.26881 0.28438 0.29510 Eigenvalues --- 0.30035 0.30206 0.30380 0.30761 0.31230 Eigenvalues --- 0.31716 0.31762 0.31997 0.32489 0.32661 Eigenvalues --- 0.33140 0.33333 0.33397 0.33727 0.33929 Eigenvalues --- 0.34150 0.34271 0.34752 0.35120 0.35180 Eigenvalues --- 0.35649 0.36405 0.36620 0.37434 0.37622 Eigenvalues --- 0.38170 0.38387 0.38414 0.38427 0.38462 Eigenvalues --- 0.38499 0.38527 0.38549 0.38624 0.38641 Eigenvalues --- 0.38704 0.38853 0.39141 0.39290 0.39367 Eigenvalues --- 0.39554 0.40020 0.40229 0.40625 0.40823 Eigenvalues --- 0.41175 0.41253 0.41302 0.41325 0.41612 Eigenvalues --- 0.43234 0.44572 0.46438 0.47277 0.49133 Eigenvalues --- 0.51383 0.51789 0.54030 0.56295 0.58110 Eigenvalues --- 0.61627 0.68886 0.74349 0.79386 0.84020 Eigenvalues --- 1.16365 2.15536 3.50437 24.157691000.00000 RFO step: Lambda=-5.93691177D-05. Quartic linear search produced a step of 0.05257. Maximum step size ( 0.100) exceeded in Quadratic search. -- Step size scaled by 0.466 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.58514 0.00011 0.00001 -0.00001 0.00000 2.58514 r2 2.53012 -0.00003 -0.00001 -0.00003 -0.00004 2.53008 r3 2.54555 -0.00018 0.00001 0.00003 0.00003 2.54558 r4 2.57152 -0.00009 0.00000 -0.00004 -0.00004 2.57148 r5 2.64423 0.00021 -0.00001 -0.00012 -0.00012 2.64411 r6 2.89217 0.00013 0.00001 -0.00006 -0.00004 2.89213 r7 3.71682 -0.00007 -0.00001 0.00067 0.00066 3.71748 r8 3.57201 0.00006 0.00000 0.00014 0.00013 3.57215 r9 3.55354 -0.00007 0.00001 -0.00032 -0.00032 3.55322 r10 3.56551 0.00005 -0.00001 0.00017 0.00016 3.56568 r11 3.66736 0.00006 0.00001 0.00041 0.00041 3.66777 r12 3.56650 -0.00001 -0.00001 -0.00048 -0.00049 3.56601 r13 3.59361 0.00001 0.00001 -0.00013 -0.00011 3.59350 r14 3.55780 0.00009 0.00000 -0.00001 -0.00001 3.55779 r15 2.82611 0.00000 0.00000 0.00002 0.00002 2.82614 r16 2.00859 0.00008 0.00000 -0.00007 -0.00007 2.00852 r17 2.01960 0.00004 0.00000 0.00003 0.00002 2.01963 r18 2.02106 -0.00003 0.00000 -0.00002 -0.00002 2.02105 r19 2.01231 -0.00011 0.00000 0.00015 0.00015 2.01245 r20 2.06998 0.00006 0.00001 -0.00026 -0.00026 2.06972 r21 2.05725 0.00002 0.00000 -0.00004 -0.00004 2.05721 r22 2.05167 -0.00002 0.00000 0.00015 0.00015 2.05182 r23 2.05762 -0.00002 0.00000 -0.00003 -0.00003 2.05759 r24 2.05884 0.00002 0.00000 0.00006 0.00005 2.05890 r25 2.04978 -0.00008 0.00000 -0.00013 -0.00013 2.04966 r26 2.04906 0.00018 0.00000 0.00019 0.00019 2.04925 r27 2.05662 -0.00001 0.00000 0.00001 0.00001 2.05664 r28 2.05600 0.00004 0.00000 0.00012 0.00011 2.05611 r29 2.05066 -0.00006 0.00001 -0.00029 -0.00028 2.05038 r30 2.05422 0.00001 0.00000 0.00015 0.00015 2.05438 r31 2.04729 0.00000 -0.00001 -0.00034 -0.00035 2.04694 r32 2.05584 0.00003 0.00000 0.00021 0.00022 2.05606 r33 2.05471 0.00001 0.00000 0.00016 0.00015 2.05486 r34 2.05658 -0.00002 0.00000 0.00003 0.00003 2.05661 r35 2.05467 0.00005 0.00001 -0.00032 -0.00032 2.05435 r36 2.05665 0.00001 0.00000 0.00008 0.00008 2.05673 r37 2.05341 -0.00004 0.00000 -0.00003 -0.00002 2.05339 r38 2.05647 0.00000 0.00000 0.00000 0.00000 2.05647 r39 2.03938 -0.00003 -0.00001 -0.00013 -0.00014 2.03925 r40 2.03635 0.00005 0.00000 0.00002 0.00002 2.03637 r41 2.03955 -0.00001 0.00001 0.00011 0.00012 2.03967 a1 2.12185 0.00055 0.00000 -0.00001 -0.00001 2.12185 a2 2.08192 -0.00023 0.00000 -0.00002 -0.00002 2.08190 a3 2.11769 -0.00007 0.00000 0.00003 0.00002 2.11771 a4 2.11612 0.00095 0.00000 0.00008 0.00008 2.11621 a5 2.15791 -0.00117 0.00003 0.00011 0.00014 2.15805 a6 1.92289 0.00045 0.00004 -0.00143 -0.00139 1.92150 a7 1.91116 -0.00011 0.00006 -0.00203 -0.00197 1.90919 a8 2.00323 -0.00013 -0.00005 0.00045 0.00040 2.00363 a9 1.90370 0.00015 -0.00002 0.00242 0.00239 1.90610 a10 2.03504 0.00128 -0.00004 -0.00064 -0.00068 2.03435 a11 1.90396 -0.00016 0.00005 0.00213 0.00218 1.90614 a12 1.94159 -0.00017 -0.00007 0.00072 0.00066 1.94224 a13 1.91523 0.00039 0.00000 -0.00062 -0.00062 1.91461 a14 2.11631 -0.00059 0.00003 -0.00034 -0.00030 2.11600 a15 2.05202 0.00007 -0.00001 0.00011 0.00010 2.05213 a16 2.11933 0.00004 -0.00001 0.00001 0.00000 2.11933 a17 2.03657 0.00005 0.00000 0.00003 0.00002 2.03659 a18 2.05850 -0.00018 0.00000 -0.00009 -0.00009 2.05841 a19 1.84132 -0.00009 -0.00003 0.00090 0.00087 1.84219 a20 1.90199 -0.00002 -0.00006 -0.00009 -0.00016 1.90184 a21 2.02690 0.00016 0.00001 -0.00083 -0.00082 2.02608 a22 1.92702 -0.00003 0.00005 0.00084 0.00090 1.92792 a23 1.86410 0.00001 0.00002 -0.00045 -0.00043 1.86367 a24 1.97585 -0.00007 0.00000 0.00011 0.00011 1.97596 a25 1.99345 -0.00014 -0.00002 -0.00018 -0.00020 1.99326 a26 1.89998 0.00002 0.00002 -0.00097 -0.00095 1.89903 a27 1.94398 -0.00002 0.00000 -0.00025 -0.00024 1.94373 a28 1.99815 0.00005 -0.00003 0.00129 0.00126 1.99941 a29 1.90199 -0.00003 -0.00001 -0.00175 -0.00176 1.90023 a30 1.97551 -0.00001 0.00004 0.00140 0.00144 1.97695 a31 1.96573 -0.00002 -0.00002 -0.00013 -0.00015 1.96558 a32 1.89455 0.00011 0.00002 -0.00082 -0.00080 1.89375 a33 1.96450 0.00007 0.00002 -0.00086 -0.00084 1.96366 a34 1.99397 -0.00026 -0.00004 0.00216 0.00212 1.99609 a35 1.96108 -0.00017 0.00002 -0.00008 -0.00005 1.96103 a36 1.96396 0.00026 -0.00003 -0.00023 -0.00027 1.96370 a37 1.91804 0.00002 0.00001 0.00029 0.00030 1.91834 a38 1.90214 0.00000 -0.00001 -0.00017 -0.00018 1.90196 a39 1.89893 0.00002 0.00000 0.00003 0.00003 1.89896 a40 1.90257 -0.00005 0.00001 0.00010 0.00012 1.90268 d1 0.00941 -0.00103 0.00000 0.00020 0.00020 0.00962 d2 -0.01425 -0.00040 0.00000 -0.00018 -0.00019 -0.01443 d3 0.02248 -0.00126 -0.00002 -0.00002 -0.00003 0.02245 d4 3.22597 -0.00058 -0.00005 0.00195 0.00191 3.22788 d6 4.78443 -0.00028 0.00018 -0.00609 -0.00591 4.77852 d7 2.72364 -0.00050 0.00021 -0.00667 -0.00646 2.71718 d8 0.63342 -0.00017 0.00018 -0.00556 -0.00538 0.62804 d10 2.97464 -0.00049 0.00008 -0.00073 -0.00065 2.97398 d11 0.95305 -0.00026 0.00005 0.00064 0.00069 0.95374 d12 5.12713 -0.00076 0.00007 -0.00050 -0.00043 5.12670 d13 3.14077 -0.00018 -0.00023 -0.00507 -0.00530 3.13547 d14 3.15401 0.00007 -0.00003 -0.00052 -0.00054 3.15347 d15 3.15307 0.00000 0.00001 0.00012 0.00012 3.15320 d16 3.11865 0.00005 0.00001 -0.00015 -0.00015 3.11850 d17 3.11827 0.00025 0.00001 0.00036 0.00037 3.11864 d18 8.07637 0.00011 -0.00008 0.00278 0.00271 8.07908 d19 3.15846 0.00014 0.00080 0.02339 0.02418 3.18265 d20 1.05297 0.00005 0.00089 0.02433 0.02521 1.07819 d21 5.20173 0.00016 0.00079 0.02382 0.02462 5.22635 d22 3.14318 -0.00003 -0.00020 0.00551 0.00531 3.14849 d23 1.09159 0.00008 -0.00022 0.00570 0.00548 1.09707 d24 5.20173 0.00002 -0.00020 0.00521 0.00501 5.20674 d25 3.02871 0.00000 -0.00001 0.00112 0.00111 3.02983 d26 0.97385 -0.00007 -0.00003 0.00206 0.00203 0.97588 d27 5.12034 -0.00010 -0.00001 0.00107 0.00106 5.12140 d28 3.74951 -0.00023 -0.00058 -0.01572 -0.01630 3.73321 d29 1.67035 -0.00020 -0.00060 -0.01507 -0.01567 1.65469 d30 5.81725 -0.00032 -0.00061 -0.01696 -0.01757 5.79968 d31 2.55862 0.00006 -0.00035 0.01454 0.01419 2.57281 d32 0.49825 0.00015 -0.00038 0.01562 0.01524 0.51350 d33 4.62169 0.00004 -0.00035 0.01490 0.01455 4.63623 d34 1.06217 -0.00005 -0.00011 -0.00648 -0.00659 1.05558 d35 -1.05738 -0.00009 -0.00010 -0.00603 -0.00613 -1.06352 d36 3.14225 -0.00002 -0.00009 -0.00606 -0.00614 3.13611 d37 -4.18478 -0.00003 0.00280 0.04618 0.04898 -4.13580 d38 0.01160 0.00005 0.00287 0.04747 0.05035 0.06195 d39 -2.07554 -0.00010 0.00281 0.04619 0.04900 -2.02654 d5 10.04558 0.00054 -0.00013 0.00427 0.00413 10.04971 d9 6.02139 0.01700 0.00000 0.00000 0.00000 6.02139 Item Value Threshold Converged? Maximum Force 0.001275 0.002500 YES RMS Force 0.000300 0.001667 YES Maximum Displacement 0.050345 0.010000 NO RMS Displacement 0.009589 0.006667 NO Predicted change in Energy=-2.148958D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.367996( 1) 3 3 N 2 1.338862( 2) 1 121.573( 42) 4 4 C 3 1.347065( 3) 2 119.284( 43) 1 0.551( 82) 0 5 5 C 4 1.360767( 4) 3 121.336( 44) 2 -0.827( 83) 0 6 6 C 1 1.399202( 5) 2 121.250( 45) 3 1.286( 84) 0 7 7 C 6 1.530448( 6) 1 123.647( 46) 2 184.944( 85) 0 8 8 Si 7 1.967208( 7) 6 110.094( 47) 1 575.806( 86) 0 9 9 C 8 1.890299( 8) 7 109.389( 48) 6 273.789( 87) 0 10 10 C 8 1.880286( 9) 7 114.800( 49) 6 155.683( 88) 0 11 11 C 8 1.886875( 10) 7 109.211( 50) 6 35.984( 89) 0 12 12 Si 7 1.940901( 11) 6 116.560( 51) 1 345.000( 90) 0 13 13 C 12 1.887052( 12) 7 109.214( 52) 6 170.397( 91) 0 14 14 C 12 1.901599( 13) 7 111.282( 53) 6 54.645( 92) 0 15 15 C 12 1.882702( 14) 7 109.699( 54) 6 293.738( 93) 0 16 16 C 3 1.495527( 15) 2 121.238( 55) 1 179.649( 94) 0 17 17 H 1 1.062864( 16) 2 117.578( 56) 3 180.680( 95) 0 18 18 H 2 1.068741( 17) 1 121.429( 57) 6 180.665( 96) 0 19 19 H 4 1.069491( 18) 3 116.688( 58) 2 178.677( 97) 0 20 20 H 5 1.064945( 19) 4 117.938( 59) 3 178.685( 98) 0 21 21 H 7 1.095249( 20) 6 105.550( 60) 1 462.897( 99) 0 22 22 H 9 1.088628( 21) 8 108.967( 61) 7 182.352(100) 0 23 23 H 9 1.085774( 22) 8 116.086( 62) 7 61.776(101) 0 24 24 H 9 1.088830( 23) 8 110.462( 63) 7 299.448(102) 0 25 25 H 10 1.089521( 24) 8 106.781( 64) 7 180.395(103) 0 26 26 H 10 1.084633( 25) 8 113.214( 65) 7 62.857(104) 0 27 27 H 10 1.084415( 26) 8 114.205( 66) 7 298.324(105) 0 28 28 H 11 1.088325( 27) 8 108.806( 67) 7 173.596(106) 0 29 29 H 11 1.088047( 28) 8 111.368( 68) 7 55.914(107) 0 30 30 H 11 1.085016( 29) 8 114.558( 69) 7 293.434(108) 0 31 31 H 13 1.087129( 30) 12 108.875( 70) 7 213.897(109) 0 32 32 H 13 1.083196( 31) 12 113.271( 71) 7 94.807(110) 0 33 33 H 13 1.088018( 32) 12 112.620( 72) 7 332.297(111) 0 34 34 H 14 1.087385( 33) 12 108.504( 73) 7 147.411(112) 0 35 35 H 14 1.088311( 34) 12 112.509( 74) 7 29.421(113) 0 36 36 H 14 1.087115( 35) 12 114.367( 75) 7 265.637(114) 0 37 37 H 15 1.088373( 36) 12 112.358( 76) 7 60.480(115) 0 38 38 H 15 1.086607( 37) 12 112.512( 77) 7 -60.935(116) 0 39 39 H 15 1.088236( 38) 12 109.913( 78) 7 179.686(117) 0 40 40 H 16 1.079123( 39) 3 108.975( 79) 2 -236.964(118) 0 41 41 H 16 1.077602( 40) 3 108.802( 80) 2 3.549(119) 0 42 42 H 16 1.079348( 41) 3 109.016( 81) 2 -116.112(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.367996 3 7 0 1.140679 0.000000 2.068999 4 6 0 2.317184 0.011298 1.413033 5 6 0 2.369364 0.005926 0.053277 6 6 0 1.195898 -0.026854 -0.725862 7 6 0 1.264825 0.081420 -2.250918 8 14 0 2.716180 -1.051336 -2.943984 9 6 0 4.339581 -0.083635 -2.907210 10 6 0 2.504735 -1.598982 -4.730278 11 6 0 2.826812 -2.623040 -1.905811 12 14 0 -0.397658 -0.186653 -3.216000 13 6 0 -0.146252 0.278958 -5.027344 14 6 0 -1.758695 0.981330 -2.583960 15 6 0 -0.969220 -1.968934 -3.012626 16 6 0 1.131954 0.007826 3.564481 17 1 0 -0.942036 0.011188 -0.492061 18 1 0 -0.911892 0.009893 1.925278 19 1 0 3.201834 0.032894 2.013649 20 1 0 3.328056 0.037041 -0.409377 21 1 0 1.581765 1.109097 -2.458279 22 1 0 5.129517 -0.701555 -3.330633 23 1 0 4.682372 0.236719 -1.928041 24 1 0 4.266494 0.806187 -3.530449 25 1 0 3.367792 -2.217745 -4.973841 26 1 0 2.497706 -0.772648 -5.432810 27 1 0 1.622710 -2.204195 -4.908338 28 1 0 3.552081 -3.294313 -2.361693 29 1 0 1.875659 -3.150900 -1.883072 30 1 0 3.139813 -2.464215 -0.879135 31 1 0 -1.068621 0.707178 -5.411679 32 1 0 0.099304 -0.567728 -5.656738 33 1 0 0.631147 1.028004 -5.162853 34 1 0 -2.407452 1.238461 -3.417869 35 1 0 -1.358499 1.916087 -2.196027 36 1 0 -2.402958 0.548824 -1.822592 37 1 0 -1.149403 -2.229685 -1.971425 38 1 0 -0.252283 -2.683423 -3.407875 39 1 0 -1.904289 -2.121677 -3.547950 40 1 0 1.683486 -0.847591 3.923060 41 1 0 0.111608 -0.050276 3.906160 42 1 0 1.581954 0.924520 3.914001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367996 0.000000 3 N 2.362606 1.338862 0.000000 4 C 2.714062 2.317649 1.347065 0.000000 5 C 2.369970 2.709687 2.360686 1.360767 0.000000 6 C 1.399202 2.411459 2.795535 2.415286 1.408955 7 C 2.583223 3.834443 4.322467 3.812730 2.556369 8 Si 4.141254 5.203471 5.358872 4.502442 3.197133 9 C 5.224063 6.092319 5.916302 4.771122 3.557283 10 C 5.586231 6.783760 7.116710 6.353617 5.047421 11 C 4.301549 5.058559 5.051980 4.267807 3.310400 12 Si 3.245863 4.604996 5.507498 5.370055 4.287385 13 C 5.037201 6.403092 7.217485 6.900624 5.675877 14 C 3.276105 4.435535 5.569506 5.790483 4.994727 15 C 3.727197 4.899585 5.843910 5.857322 4.944287 16 C 3.739907 2.471017 1.495527 2.456321 3.722867 17 H 1.062864 2.085035 3.301038 3.775168 3.356008 18 H 2.130338 1.068741 2.057620 3.269454 3.777703 19 H 3.782539 3.266449 2.062160 1.069491 2.129974 20 H 3.353344 3.773113 3.305804 2.084155 1.064945 21 H 3.126534 4.286311 4.681976 4.090606 2.853982 22 H 6.156073 6.991512 6.749743 5.560552 4.423779 23 H 5.069318 5.731012 5.345648 4.099719 3.054323 24 H 5.596158 6.545814 6.463318 5.373050 4.133112 25 H 6.403085 7.515271 7.712329 6.845769 5.586903 26 H 6.029174 7.286047 7.662613 6.892947 5.542544 27 H 5.619915 6.847191 7.333080 6.734272 5.482677 28 H 5.389561 6.113948 6.024815 5.167261 4.257050 29 H 4.122163 4.900583 5.107567 4.588981 3.736140 30 H 4.087011 4.580434 4.331326 3.472594 2.750378 31 H 5.561323 6.899713 7.832091 7.650138 6.494400 32 H 5.686024 7.048338 7.816252 7.432088 6.171429 33 H 5.301905 6.641320 7.322302 6.864305 5.592321 34 H 4.360211 5.498556 6.650469 6.867730 6.032078 35 H 3.215501 4.268392 5.301672 5.492193 4.754477 36 H 3.065494 4.031782 5.291791 5.747864 5.156421 37 H 3.190476 4.176644 5.151795 5.337957 4.634554 38 H 4.344884 5.483918 6.255977 6.091374 5.107368 39 H 4.551459 5.682812 6.732270 6.854325 5.979937 40 H 4.352349 3.175041 2.109643 2.727545 4.021709 41 H 3.908078 2.541114 2.106342 3.329270 4.466019 42 H 4.321657 3.136791 2.110330 2.762134 4.045864 6 7 8 9 10 6 C 0.000000 7 C 1.530448 0.000000 8 Si 2.877653 1.967208 0.000000 9 C 3.826781 3.148347 1.890299 0.000000 10 C 4.496665 3.241659 1.880286 2.997752 0.000000 11 C 3.285170 3.142134 1.886875 3.120873 3.021596 12 Si 2.960700 1.940901 3.243094 4.748410 3.565333 13 C 4.516374 3.120689 3.782008 4.974851 3.262306 14 C 3.632985 3.172133 4.928068 6.199001 5.426005 15 C 3.699824 3.126516 3.798535 5.634610 3.893014 16 C 4.290959 5.817382 6.781718 7.223574 8.559754 17 H 2.151016 2.822896 4.530278 5.808391 5.695205 18 H 3.387133 4.709971 6.164319 7.137203 7.652336 19 H 3.395919 4.684110 5.097993 5.052020 6.973487 20 H 2.156465 2.765893 2.825453 2.697576 4.693039 21 H 2.107261 1.095249 2.488026 3.038042 3.653429 22 H 4.765859 4.088359 2.469016 1.088628 3.107067 23 H 3.697324 3.436276 2.560690 1.085774 3.995552 24 H 4.241254 3.342530 2.489540 1.088830 3.213756 25 H 5.249995 4.137986 2.430108 3.125662 1.089521 26 H 4.940270 3.517650 2.513892 3.200921 1.084633 27 H 4.734563 3.523350 2.526549 3.985307 1.084415 28 H 4.347854 4.079140 2.463481 3.350552 3.095364 29 H 3.400129 3.310033 2.498036 4.065451 3.303146 30 H 3.121382 3.446393 2.537576 3.349581 3.997907 31 H 5.255828 3.978310 4.848361 6.012187 4.307151 32 H 5.080217 3.657793 3.800126 5.076830 2.776313 33 H 4.595494 3.126809 3.687058 4.480642 3.255536 34 H 4.672478 4.023200 5.631992 6.894285 5.822635 35 H 3.530064 3.201695 5.095886 6.080526 5.805405 36 H 3.806046 3.722172 5.479380 6.858443 6.095339 37 H 3.450265 3.353777 4.156574 5.967426 4.621881 38 H 4.043239 3.359244 3.419163 5.300451 3.244366 39 H 4.686536 4.071758 4.781123 6.599249 4.594628 40 H 4.745927 6.257503 6.947249 7.368247 8.724638 41 H 4.757295 6.265530 7.396647 8.018659 9.094703 42 H 4.752103 6.230378 7.226509 7.426292 9.052246 11 12 13 14 15 11 C 0.000000 12 Si 4.248504 0.000000 13 C 5.196602 1.887052 0.000000 14 C 5.871818 1.901599 3.010552 0.000000 15 C 4.007837 1.882702 3.128799 3.084004 0.000000 16 C 6.302229 6.953592 8.690614 6.863445 7.181980 17 H 4.810619 2.784839 4.612349 2.446252 3.205443 18 H 5.965525 5.170668 6.999825 4.689775 5.319956 19 H 4.749399 6.352461 7.800372 6.829669 6.831430 20 H 3.092990 4.669916 5.784026 5.612087 5.409937 21 H 3.972935 2.484195 3.205506 3.345264 4.035975 22 H 3.320342 5.552290 5.627963 7.130013 6.237144 23 H 3.409078 5.257831 5.737863 6.517055 6.162931 24 H 4.058538 4.779009 4.689456 6.101591 5.948289 25 H 3.141612 4.625359 4.311019 6.498190 4.766334 26 H 3.996496 3.693341 2.874159 5.413809 4.394083 27 H 3.261972 3.319091 3.051136 5.194631 3.219809 28 H 1.088325 5.097826 5.792376 6.821647 4.756312 29 H 1.088047 3.966286 5.073312 5.547531 3.281200 30 H 1.085016 4.812684 5.960777 6.226844 4.656312 31 H 6.209336 2.463764 1.087129 2.923586 3.595401 32 H 5.072777 2.519801 1.083196 3.910717 3.177491 33 H 5.362779 2.514771 1.088018 3.516278 4.020732 34 H 6.677951 2.472038 2.936678 1.087385 3.538377 35 H 6.180998 2.526871 3.487993 1.088311 3.988955 36 H 6.117037 2.550243 3.928866 1.087115 3.132234 37 H 3.996163 2.507602 4.079000 3.325215 1.088373 38 H 3.426467 2.508348 3.377813 4.047039 1.086607 39 H 5.033021 2.474762 3.323003 3.252557 1.088236 40 H 6.199609 7.465533 9.204715 7.585174 7.509860 41 H 6.911618 7.141647 8.943287 6.832562 7.260788 42 H 6.928569 7.482679 9.129682 7.306617 7.928349 16 17 18 19 20 16 C 0.000000 17 H 4.555982 0.000000 18 H 2.619980 2.417527 0.000000 19 H 2.586525 4.842593 4.114739 0.000000 20 H 4.540403 4.270970 4.840300 2.426315 0.000000 21 H 6.139118 3.382453 5.161603 4.876574 2.897729 22 H 8.001645 6.740122 8.039240 5.728588 3.510630 23 H 6.544131 5.809205 6.796713 4.215502 2.044598 24 H 7.797484 6.082155 7.564042 5.698114 3.348633 25 H 9.102476 6.605232 8.418782 7.342883 5.091165 26 H 9.133764 6.071014 8.147342 7.522928 5.155575 27 H 8.770549 5.566807 7.617394 7.443930 5.307729 28 H 7.202824 5.883786 7.015907 5.507866 3.867770 29 H 6.340858 4.457927 5.680192 5.203818 3.800553 30 H 5.467010 4.789460 5.513824 3.821988 2.551938 31 H 9.268390 4.970218 7.371683 8.592260 6.693495 32 H 9.296694 5.300323 7.670928 8.295859 6.190750 33 H 8.801019 5.032407 7.325239 7.687708 5.554355 34 H 7.924333 3.494853 5.682895 7.900561 6.587145 35 H 6.559517 2.589514 4.562695 6.485709 5.356000 36 H 6.465975 2.047843 4.069429 6.811506 5.924831 37 H 6.391971 2.693145 4.500713 6.319283 5.256013 38 H 7.600834 4.029721 6.010953 6.978698 5.404696 39 H 8.021236 3.848831 5.956901 7.851499 6.472104 40 H 1.079123 5.208086 3.385617 2.593547 4.717753 41 H 1.077602 4.523085 2.230486 3.624639 5.383031 42 H 1.079348 5.159272 3.318257 2.651480 4.746377 21 22 23 24 25 21 H 0.000000 22 H 4.077500 0.000000 23 H 3.264346 1.745727 0.000000 24 H 2.906729 1.748720 1.750703 0.000000 25 H 4.537159 2.846513 4.126670 3.469180 0.000000 26 H 3.636996 3.369070 4.251469 3.039788 1.748144 27 H 4.120966 4.128532 4.919528 4.236812 1.746363 28 H 4.825090 3.185834 3.732800 4.323248 2.831303 29 H 4.308691 4.322304 4.399503 4.908003 3.556696 30 H 4.205920 3.616038 3.282489 4.358257 4.108447 31 H 3.988565 6.688213 6.740251 5.657940 5.331850 32 H 3.903790 5.543620 5.962787 4.875882 3.724502 33 H 2.867921 5.155942 5.244289 3.991203 4.249687 34 H 4.105045 7.783134 7.313595 6.688878 6.907955 35 H 3.060256 7.087576 6.275684 5.886689 6.866050 36 H 4.073822 7.783047 7.092984 6.889456 7.133430 37 H 4.340941 6.603594 6.332032 6.401486 5.423992 38 H 4.318411 5.735638 5.921820 5.710670 3.971655 39 H 4.876254 7.179025 7.181242 6.830173 5.462346 40 H 6.675363 8.031969 6.663665 8.059883 9.158005 41 H 6.634124 8.830331 7.417018 8.561528 9.703354 42 H 6.374953 8.228855 6.649445 7.914581 9.594622 26 27 28 29 30 26 H 0.000000 27 H 1.757844 0.000000 28 H 4.111236 3.375830 0.000000 29 H 4.317831 3.180011 1.749296 0.000000 30 H 4.899965 4.313200 1.748430 1.754284 0.000000 31 H 3.861219 3.996586 6.831195 6.000385 6.950727 32 H 2.417533 2.357730 5.496659 4.905994 5.972173 33 H 2.607541 3.390440 5.921215 5.456099 6.069534 34 H 5.671430 5.505958 7.561586 6.321956 7.136324 35 H 5.707572 5.763763 7.161670 6.019309 6.415299 36 H 6.228681 5.771216 7.107941 5.656693 6.378936 37 H 5.235030 4.038652 4.836289 3.163454 4.432322 38 H 3.913293 2.448805 3.992603 2.659267 4.236614 39 H 4.974951 3.781162 5.705634 4.256657 5.716894 40 H 9.391532 8.935192 6.998301 6.249267 5.272138 41 H 9.666005 9.198814 7.851536 6.800071 6.155987 42 H 9.543681 9.360779 7.814364 7.092346 6.073269 31 32 33 34 35 31 H 0.000000 32 H 1.746278 0.000000 33 H 1.747585 1.753038 0.000000 34 H 2.459677 3.815584 3.510320 0.000000 35 H 3.447595 4.502339 3.680957 1.747105 0.000000 36 H 3.832372 4.712609 4.537924 1.737967 1.760613 37 H 4.524051 4.231182 4.895724 3.962691 4.157114 38 H 4.022165 3.107598 4.199415 4.475044 4.883419 39 H 3.489162 3.297898 4.353946 3.400092 4.292916 40 H 9.855392 9.713933 9.336975 8.658904 7.371216 41 H 9.422781 9.576896 9.147656 7.851618 6.577575 42 H 9.697478 9.799189 9.127104 8.352858 6.852876 36 37 38 39 40 36 H 0.000000 37 H 3.051829 0.000000 38 H 4.193560 1.753308 0.000000 39 H 3.218246 1.751271 1.750515 0.000000 40 H 7.187595 6.684340 7.801288 8.385190 0.000000 41 H 6.284947 6.394215 7.782095 7.994892 1.762611 42 H 6.994939 7.214400 8.366095 8.781453 1.775041 41 42 41 H 0.000000 42 H 1.764144 0.000000 Interatomic angles: C1-C2-N3=121.5728 C2-N3-C4=119.284 N3-C4-C5=121.336 C2-C1-C6=121.2497 C1-C6-C7=123.6471 C6-C7-Si8=110.0938 C7-Si8-C9=109.3886 C7-Si8-C10=114.7995 C9-Si8-C10=105.3171 C7-Si8-C11=109.2113 C9-Si8-C11=111.4299 C10-Si8-C11=106.6599 C6-C7-Si12=116.56 Si8-C7-Si12=112.1623 C7-Si12-C13=109.2136 C7-Si12-C14=111.2822 C13-Si12-C14=105.2388 C7-Si12-C15=109.6988 C13-Si12-C15=112.1921 C14-Si12-C15=109.1632 C2-N3-C16=121.238 C4-N3-C16=119.4719 C2-C1-H17=117.5781 C6-C1-H17=121.1694 C1-C2-H18=121.4287 N3-C2-H18=116.9958 N3-C4-H19=116.6881 C5-C4-H19=121.974 C4-C5-H20=117.9384 C6-C7-H21=105.5498 Si8-C7-H21=105.0758 Si12-C7-H21=106.4586 Si8-C9-H22=108.9672 Si8-C9-H23=116.0861 H22-C9-H23=106.8069 Si8-C9-H24=110.4617 H22-C9-H24=106.8546 H23-C9-H24=107.2334 Si8-C10-H25=106.7806 Si8-C10-H26=113.2141 H25-C10-H26=107.0384 Si8-C10-H27=114.2053 H25-C10-H27=106.8961 H26-C10-H27=108.2744 Si8-C11-H28=108.8063 Si8-C11-H29=111.3678 H28-C11-H29=106.9827 Si8-C11-H30=114.5576 H28-C11-H30=107.1219 H29-C11-H30=107.6632 Si12-C13-H31=108.8749 Si12-C13-H32=113.2709 H31-C13-H32=107.1463 Si12-C13-H33=112.6195 H31-C13-H33=106.9184 H32-C13-H33=107.6852 Si12-C14-H34=108.5038 Si12-C14-H35=112.5094 H34-C14-H35=106.837 Si12-C14-H36=114.3674 H34-C14-H36=106.1169 H35-C14-H36=108.0589 Si12-C15-H37=112.3585 Si12-C15-H38=112.5117 H37-C15-H38=107.4383 Si12-C15-H39=109.9129 H37-C15-H39=107.1407 H38-C15-H39=107.1997 N3-C16-H40=108.9746 N3-C16-H41=108.8024 H40-C16-H41=109.6235 N3-C16-H42=109.0157 H40-C16-H42=110.6435 H41-C16-H42=109.7479 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.611535 1.217193 0.042788 2 6 0 2.969748 1.206026 0.205714 3 7 0 3.689729 0.093739 0.013363 4 6 0 3.064524 -1.039485 -0.360143 5 6 0 1.714959 -1.080308 -0.529532 6 6 0 0.912860 0.056472 -0.306991 7 6 0 -0.587118 0.028322 -0.609556 8 14 0 -1.377813 -1.648772 0.047761 9 6 0 -1.193446 -2.989163 -1.272311 10 6 0 -3.220135 -1.561925 0.413524 11 6 0 -0.529429 -2.145858 1.658178 12 14 0 -1.611764 1.583930 -0.064324 13 6 0 -3.350154 1.467784 -0.789222 14 6 0 -0.875619 3.182450 -0.784674 15 6 0 -1.631301 1.704365 1.814420 16 6 0 5.175252 0.091893 0.186045 17 1 0 1.104495 2.137786 0.201214 18 1 0 3.505029 2.088497 0.483071 19 1 0 3.681989 -1.897342 -0.523333 20 1 0 1.279432 -1.999003 -0.846427 21 1 0 -0.665569 -0.028137 -1.700532 22 1 0 -1.669839 -3.901922 -0.918714 23 1 0 -0.176424 -3.251978 -1.547083 24 1 0 -1.709202 -2.697307 -2.185748 25 1 0 -3.516515 -2.547291 0.771670 26 1 0 -3.820688 -1.348906 -0.464193 27 1 0 -3.486590 -0.851646 1.188418 28 1 0 -1.045679 -3.008563 2.074925 29 1 0 -0.588885 -1.351393 2.399216 30 1 0 0.515152 -2.419349 1.551817 31 1 0 -3.700819 2.469589 -1.024318 32 1 0 -4.069378 1.029308 -0.108217 33 1 0 -3.380324 0.896456 -1.714672 34 1 0 -1.686994 3.880991 -0.974721 35 1 0 -0.372200 3.017824 -1.735404 36 1 0 -0.184069 3.696307 -0.121704 37 1 0 -0.631976 1.807403 2.233096 38 1 0 -2.092605 0.838765 2.282020 39 1 0 -2.200412 2.578785 2.123873 40 1 0 5.442347 -0.653591 0.919133 41 1 0 5.486201 1.064840 0.529429 42 1 0 5.639458 -0.125116 -0.763909 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5683312 0.3057761 0.2299490 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1424.1153402806 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65822841 A.U. after 10 cycles Convg = 0.3503D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000589988 -0.008467528 -0.000585048 2 6 -0.000068332 -0.000078929 0.000005321 3 7 0.000333059 0.000026326 0.000003580 4 6 -0.000060399 0.000014379 0.000033765 5 6 -0.000034317 -0.000121821 -0.000117804 6 6 0.000925695 0.016526228 0.001285855 7 6 0.000767375 -0.013496704 -0.000799659 8 14 0.000039732 0.000089931 -0.000037770 9 6 -0.000001214 -0.000024456 -0.000043853 10 6 -0.000035747 0.000017079 -0.000044886 11 6 -0.000055600 0.000035556 0.000067028 12 14 -0.001136760 0.005559498 0.000231187 13 6 0.000114446 0.000033600 0.000026227 14 6 0.000039269 0.000098094 0.000021412 15 6 0.000115111 -0.000151235 -0.000237575 16 6 -0.000190654 0.000030750 0.000006098 17 1 -0.000031643 0.000057860 -0.000023639 18 1 -0.000017402 0.000011777 0.000035845 19 1 -0.000015081 -0.000018026 -0.000033143 20 1 -0.000049888 -0.000108660 0.000067562 21 1 0.000106596 -0.000012547 0.000042417 22 1 0.000015024 0.000015128 -0.000021735 23 1 0.000019349 -0.000018641 -0.000004058 24 1 -0.000033493 0.000019696 0.000036922 25 1 -0.000008561 0.000025734 -0.000032869 26 1 0.000000110 0.000040550 0.000008334 27 1 -0.000048737 -0.000025361 -0.000005076 28 1 -0.000012589 0.000005275 -0.000001212 29 1 -0.000022273 0.000012105 0.000034496 30 1 0.000040023 0.000026513 0.000023776 31 1 0.000001304 -0.000071333 -0.000050666 32 1 0.000154267 -0.000019203 0.000001121 33 1 -0.000056593 0.000099116 0.000011822 34 1 -0.000017802 0.000012885 0.000033927 35 1 -0.000024867 0.000015120 -0.000042434 36 1 0.000000401 -0.000143339 0.000045842 37 1 0.000004669 0.000056707 0.000003797 38 1 -0.000159928 -0.000057869 0.000040685 39 1 0.000004212 0.000004305 0.000019233 40 1 -0.000020820 0.000018133 -0.000010289 41 1 -0.000037880 -0.000005905 0.000019328 42 1 0.000049927 -0.000030787 -0.000013862 ------------------------------------------------------------------- Cartesian Forces: Max 0.016526228 RMS 0.002116016 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000004( 1) 3 N 2 -0.000046( 2) 1 -0.000042( 42) 4 C 3 -0.000117( 3) 2 -0.000488( 43) 1 -0.001214( 82) 0 5 C 4 0.000048( 4) 3 -0.000152( 44) 2 -0.000489( 83) 0 6 C 1 0.000143( 5) 2 0.000217( 45) 3 -0.001406( 84) 0 7 C 6 0.000107( 6) 1 -0.000456( 46) 2 -0.000738( 85) 0 8 Si 7 -0.000196( 7) 6 0.000731( 47) 1 -0.000076( 86) 0 9 C 8 -0.000005( 8) 7 0.000010( 48) 6 -0.000063( 87) 0 10 C 8 0.000064( 9) 7 -0.000506( 49) 6 0.000120( 88) 0 11 C 8 -0.000001( 10) 7 -0.000493( 50) 6 -0.000384( 89) 0 12 Si 7 0.000021( 11) 6 0.001848( 51) 1 0.017660( 90) 0 13 C 12 0.000050( 12) 7 -0.000872( 52) 6 -0.000121( 91) 0 14 C 12 0.000011( 13) 7 -0.000089( 53) 6 -0.000407( 92) 0 15 C 12 0.000132( 14) 7 0.000474( 54) 6 -0.000216( 93) 0 16 C 3 0.000003( 15) 2 -0.000509( 55) 1 -0.000089( 94) 0 17 H 1 0.000040( 16) 2 0.000012( 56) 3 0.000102( 95) 0 18 H 2 0.000034( 17) 1 0.000043( 57) 6 -0.000020( 96) 0 19 H 4 -0.000031( 18) 3 0.000038( 58) 2 0.000031( 97) 0 20 H 5 -0.000077( 19) 4 -0.000075( 59) 3 0.000191( 98) 0 21 H 7 0.000011( 20) 6 -0.000089( 60) 1 0.000213( 99) 0 22 H 9 0.000011( 21) 8 0.000036( 61) 7 0.000043( 100) 0 23 H 9 -0.000003( 22) 8 0.000019( 62) 7 0.000047( 101) 0 24 H 9 -0.000003( 23) 8 -0.000037( 63) 7 0.000097( 102) 0 25 H 10 -0.000014( 24) 8 0.000062( 64) 7 -0.000053( 103) 0 26 H 10 0.000025( 25) 8 -0.000066( 65) 7 -0.000007( 104) 0 27 H 10 0.000055( 26) 8 -0.000011( 66) 7 0.000011( 105) 0 28 H 11 -0.000011( 27) 8 -0.000005( 67) 7 -0.000015( 106) 0 29 H 11 0.000014( 28) 8 0.000005( 68) 7 -0.000077( 107) 0 30 H 11 0.000038( 29) 8 -0.000051( 69) 7 -0.000054( 108) 0 31 H 13 -0.000011( 30) 12 0.000076( 70) 7 -0.000153( 109) 0 32 H 13 0.000049( 31) 12 -0.000011( 71) 7 -0.000277( 110) 0 33 H 13 0.000026( 32) 12 -0.000010( 72) 7 -0.000212( 111) 0 34 H 14 -0.000012( 33) 12 0.000078( 73) 7 0.000014( 112) 0 35 H 14 -0.000011( 34) 12 0.000039( 74) 7 0.000088( 113) 0 36 H 14 0.000089( 35) 12 -0.000248( 75) 7 -0.000028( 114) 0 37 H 15 -0.000011( 36) 12 -0.000113( 76) 7 0.000023( 115) 0 38 H 15 -0.000082( 37) 12 0.000309( 77) 7 -0.000063( 116) 0 39 H 15 -0.000014( 38) 12 0.000003( 78) 7 -0.000028( 117) 0 40 H 16 -0.000028( 39) 3 -0.000002( 79) 2 -0.000015( 118) 0 41 H 16 0.000042( 40) 3 0.000013( 80) 2 0.000007( 119) 0 42 H 16 -0.000010( 41) 3 -0.000024( 81) 2 -0.000112( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.017660041 RMS 0.001641622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 69 out of a maximum of 130 on scan point 19 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 62 63 65 64 66 67 68 69 Trust test= 7.34D-01 RLast= 1.05D-01 DXMaxT set to 1.00D-01 Eigenvalues --- -0.00003 0.00328 0.00383 0.00563 0.00660 Eigenvalues --- 0.01062 0.01626 0.02981 0.03655 0.04196 Eigenvalues --- 0.06127 0.07519 0.07796 0.07876 0.07981 Eigenvalues --- 0.08249 0.08294 0.08398 0.08481 0.08901 Eigenvalues --- 0.09050 0.09331 0.09539 0.09732 0.10071 Eigenvalues --- 0.10619 0.11840 0.13205 0.14072 0.15912 Eigenvalues --- 0.17171 0.17805 0.18319 0.18514 0.18758 Eigenvalues --- 0.18961 0.19596 0.19842 0.20033 0.20182 Eigenvalues --- 0.20678 0.21776 0.22054 0.22692 0.23273 Eigenvalues --- 0.23628 0.24508 0.26882 0.28438 0.29510 Eigenvalues --- 0.30035 0.30206 0.30380 0.30762 0.31230 Eigenvalues --- 0.31716 0.31763 0.31997 0.32489 0.32662 Eigenvalues --- 0.33140 0.33333 0.33397 0.33727 0.33929 Eigenvalues --- 0.34150 0.34271 0.34752 0.35120 0.35180 Eigenvalues --- 0.35650 0.36405 0.36620 0.37434 0.37622 Eigenvalues --- 0.38171 0.38387 0.38414 0.38427 0.38462 Eigenvalues --- 0.38499 0.38528 0.38549 0.38624 0.38641 Eigenvalues --- 0.38704 0.38853 0.39142 0.39290 0.39368 Eigenvalues --- 0.39554 0.40020 0.40229 0.40625 0.40823 Eigenvalues --- 0.41175 0.41253 0.41302 0.41325 0.41612 Eigenvalues --- 0.43234 0.44576 0.46444 0.47277 0.49133 Eigenvalues --- 0.51383 0.51789 0.54031 0.56295 0.58111 Eigenvalues --- 0.61627 0.68887 0.74351 0.79389 0.84021 Eigenvalues --- 1.16368 2.15534 3.50437 24.157701000.00000 RFO step: Lambda=-1.17299586D-04. Quartic linear search produced a step of 0.17193. Maximum step size ( 0.100) exceeded in Quadratic search. -- Step size scaled by 0.098 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.58514 0.00000 0.00000 -0.00001 -0.00001 2.58513 r2 2.53008 -0.00005 -0.00001 0.00009 0.00008 2.53016 r3 2.54558 -0.00012 0.00001 -0.00014 -0.00013 2.54545 r4 2.57148 0.00005 -0.00001 0.00011 0.00011 2.57158 r5 2.64411 0.00014 -0.00002 0.00011 0.00009 2.64420 r6 2.89213 0.00011 -0.00001 0.00034 0.00033 2.89246 r7 3.71748 -0.00020 0.00011 -0.00050 -0.00038 3.71710 r8 3.57215 -0.00001 0.00002 0.00007 0.00010 3.57224 r9 3.55322 0.00006 -0.00005 0.00015 0.00009 3.55332 r10 3.56568 0.00000 0.00003 -0.00021 -0.00019 3.56549 r11 3.66777 0.00002 0.00007 0.00009 0.00016 3.66793 r12 3.56601 0.00005 -0.00008 -0.00028 -0.00037 3.56565 r13 3.59350 0.00001 -0.00002 0.00033 0.00031 3.59381 r14 3.55779 0.00013 0.00000 0.00003 0.00003 3.55782 r15 2.82614 0.00000 0.00000 0.00005 0.00005 2.82619 r16 2.00852 0.00004 -0.00001 -0.00006 -0.00007 2.00845 r17 2.01963 0.00003 0.00000 0.00001 0.00001 2.01964 r18 2.02105 -0.00003 0.00000 0.00000 -0.00001 2.02104 r19 2.01245 -0.00008 0.00002 -0.00009 -0.00007 2.01238 r20 2.06972 0.00001 -0.00004 0.00025 0.00021 2.06993 r21 2.05721 0.00001 -0.00001 0.00001 0.00000 2.05721 r22 2.05182 0.00000 0.00003 -0.00001 0.00001 2.05183 r23 2.05759 0.00000 -0.00001 0.00000 -0.00001 2.05759 r24 2.05890 -0.00001 0.00001 -0.00008 -0.00007 2.05882 r25 2.04966 0.00003 -0.00002 0.00018 0.00016 2.04982 r26 2.04925 0.00005 0.00003 -0.00012 -0.00008 2.04916 r27 2.05664 -0.00001 0.00000 -0.00002 -0.00002 2.05661 r28 2.05611 0.00001 0.00002 -0.00010 -0.00008 2.05603 r29 2.05038 0.00004 -0.00005 0.00024 0.00019 2.05057 r30 2.05438 -0.00001 0.00003 0.00003 0.00006 2.05444 r31 2.04694 0.00005 -0.00006 -0.00022 -0.00028 2.04667 r32 2.05606 0.00003 0.00004 0.00012 0.00016 2.05621 r33 2.05486 -0.00001 0.00003 -0.00013 -0.00010 2.05476 r34 2.05661 -0.00001 0.00001 -0.00007 -0.00006 2.05655 r35 2.05435 0.00009 -0.00005 0.00030 0.00024 2.05459 r36 2.05673 -0.00001 0.00001 -0.00001 0.00000 2.05673 r37 2.05339 -0.00008 0.00000 0.00000 -0.00001 2.05338 r38 2.05647 -0.00001 0.00000 -0.00002 -0.00002 2.05645 r39 2.03925 -0.00003 -0.00002 -0.00016 -0.00019 2.03906 r40 2.03637 0.00004 0.00000 0.00000 0.00000 2.03637 r41 2.03967 -0.00001 0.00002 0.00015 0.00017 2.03984 a1 2.12185 -0.00004 0.00000 0.00007 0.00007 2.12191 a2 2.08190 -0.00049 0.00000 -0.00001 -0.00001 2.08188 a3 2.11771 -0.00015 0.00000 -0.00004 -0.00003 2.11768 a4 2.11621 0.00022 0.00001 -0.00008 -0.00007 2.11614 a5 2.15805 -0.00046 0.00002 0.00046 0.00048 2.15853 a6 1.92150 0.00073 -0.00024 0.00137 0.00113 1.92263 a7 1.90919 0.00001 -0.00034 0.00157 0.00123 1.91042 a8 2.00363 -0.00051 0.00007 -0.00107 -0.00100 2.00262 a9 1.90610 -0.00049 0.00041 -0.00136 -0.00095 1.90514 a10 2.03435 0.00185 -0.00012 0.00007 -0.00005 2.03431 a11 1.90614 -0.00087 0.00037 0.00021 0.00059 1.90672 a12 1.94224 -0.00009 0.00011 -0.00114 -0.00103 1.94121 a13 1.91461 0.00047 -0.00011 0.00037 0.00026 1.91486 a14 2.11600 -0.00051 -0.00005 -0.00015 -0.00020 2.11580 a15 2.05213 0.00001 0.00002 -0.00020 -0.00018 2.05194 a16 2.11933 0.00004 0.00000 -0.00001 -0.00001 2.11932 a17 2.03659 0.00004 0.00000 0.00005 0.00005 2.03664 a18 2.05841 -0.00007 -0.00002 -0.00004 -0.00006 2.05836 a19 1.84219 -0.00009 0.00015 -0.00106 -0.00091 1.84128 a20 1.90184 0.00004 -0.00003 -0.00096 -0.00098 1.90085 a21 2.02608 0.00002 -0.00014 0.00007 -0.00007 2.02601 a22 1.92792 -0.00004 0.00015 0.00096 0.00111 1.92903 a23 1.86367 0.00006 -0.00007 0.00040 0.00032 1.86400 a24 1.97596 -0.00007 0.00002 -0.00050 -0.00048 1.97547 a25 1.99326 -0.00001 -0.00003 0.00012 0.00008 1.99334 a26 1.89903 0.00000 -0.00016 0.00083 0.00067 1.89970 a27 1.94373 0.00001 -0.00004 0.00042 0.00038 1.94411 a28 1.99941 -0.00005 0.00022 -0.00131 -0.00109 1.99832 a29 1.90023 0.00008 -0.00030 0.00005 -0.00025 1.89997 a30 1.97695 -0.00001 0.00025 0.00109 0.00134 1.97829 a31 1.96558 -0.00001 -0.00003 -0.00102 -0.00105 1.96453 a32 1.89375 0.00008 -0.00014 0.00069 0.00056 1.89430 a33 1.96366 0.00004 -0.00014 0.00112 0.00097 1.96463 a34 1.99609 -0.00025 0.00036 -0.00216 -0.00180 1.99429 a35 1.96103 -0.00011 -0.00001 -0.00019 -0.00020 1.96083 a36 1.96370 0.00031 -0.00005 0.00001 -0.00004 1.96366 a37 1.91834 0.00000 0.00005 0.00018 0.00023 1.91857 a38 1.90196 0.00000 -0.00003 -0.00024 -0.00027 1.90170 a39 1.89896 0.00001 0.00001 -0.00001 0.00000 1.89896 a40 1.90268 -0.00002 0.00002 0.00023 0.00025 1.90294 d1 0.00962 -0.00121 0.00004 0.00008 0.00011 0.00973 d2 -0.01443 -0.00049 -0.00003 0.00000 -0.00003 -0.01447 d3 0.02245 -0.00141 -0.00001 -0.00042 -0.00042 0.02203 d4 3.22788 -0.00074 0.00033 -0.00190 -0.00157 3.22631 d6 4.77852 -0.00006 -0.00102 0.00689 0.00587 4.78439 d7 2.71718 0.00012 -0.00111 0.00789 0.00678 2.72396 d8 0.62804 -0.00038 -0.00093 0.00622 0.00530 0.63334 d10 2.97398 -0.00012 -0.00011 -0.00080 -0.00091 2.97307 d11 0.95374 -0.00041 0.00012 -0.00137 -0.00125 0.95249 d12 5.12670 -0.00022 -0.00007 -0.00036 -0.00043 5.12627 d13 3.13547 -0.00009 -0.00091 -0.00426 -0.00517 3.13030 d14 3.15347 0.00010 -0.00009 -0.00033 -0.00043 3.15304 d15 3.15320 -0.00002 0.00002 -0.00010 -0.00008 3.15312 d16 3.11850 0.00003 -0.00003 0.00024 0.00022 3.11872 d17 3.11864 0.00019 0.00006 0.00035 0.00041 3.11905 d18 8.07908 0.00021 0.00047 -0.00246 -0.00200 8.07708 d19 3.18265 0.00004 0.00416 0.01233 0.01649 3.19914 d20 1.07819 0.00005 0.00434 0.01394 0.01827 1.09646 d21 5.22635 0.00010 0.00423 0.01238 0.01661 5.24296 d22 3.14849 -0.00005 0.00091 -0.00551 -0.00460 3.14389 d23 1.09707 -0.00001 0.00094 -0.00546 -0.00452 1.09255 d24 5.20674 0.00001 0.00086 -0.00515 -0.00429 5.20245 d25 3.02983 -0.00001 0.00019 -0.00039 -0.00020 3.02963 d26 0.97588 -0.00008 0.00035 -0.00141 -0.00106 0.97482 d27 5.12140 -0.00005 0.00018 -0.00060 -0.00042 5.12098 d28 3.73321 -0.00015 -0.00280 -0.01504 -0.01784 3.71537 d29 1.65469 -0.00028 -0.00269 -0.01574 -0.01843 1.63626 d30 5.79968 -0.00021 -0.00302 -0.01579 -0.01881 5.78087 d31 2.57281 0.00001 0.00244 -0.01094 -0.00850 2.56431 d32 0.51350 0.00009 0.00262 -0.01207 -0.00945 0.50405 d33 4.63623 -0.00003 0.00250 -0.01165 -0.00915 4.62709 d34 1.05558 0.00002 -0.00113 -0.00385 -0.00498 1.05060 d35 -1.06352 -0.00006 -0.00105 -0.00383 -0.00488 -1.06840 d36 3.13611 -0.00003 -0.00106 -0.00392 -0.00498 3.13113 d37 -4.13580 -0.00001 0.00842 0.05156 0.05998 -4.07582 d38 0.06195 0.00001 0.00866 0.05287 0.06153 0.12347 d39 -2.02654 -0.00011 0.00843 0.05147 0.05989 -1.96664 d5 10.04971 -0.00008 0.00071 -0.00438 -0.00367 10.04604 d9 6.02139 0.01766 0.00000 0.00000 0.00000 6.02139 Item Value Threshold Converged? Maximum Force 0.001848 0.002500 YES RMS Force 0.000311 0.001667 YES Maximum Displacement 0.061527 0.010000 NO RMS Displacement 0.010576 0.006667 NO Predicted change in Energy=-1.086416D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.367991( 1) 3 3 N 2 1.338905( 2) 1 121.577( 42) 4 4 C 3 1.346996( 3) 2 119.283( 43) 1 0.557( 82) 0 5 5 C 4 1.360823( 4) 3 121.334( 44) 2 -0.829( 83) 0 6 6 C 1 1.399250( 5) 2 121.246( 45) 3 1.262( 84) 0 7 7 C 6 1.530624( 6) 1 123.675( 46) 2 184.854( 85) 0 8 8 Si 7 1.967005( 7) 6 110.158( 47) 1 575.596( 86) 0 9 9 C 8 1.890349( 8) 7 109.459( 48) 6 274.125( 87) 0 10 10 C 8 1.880336( 9) 7 114.742( 49) 6 156.072( 88) 0 11 11 C 8 1.886776( 10) 7 109.157( 50) 6 36.288( 89) 0 12 12 Si 7 1.940986( 11) 6 116.557( 51) 1 345.000( 90) 0 13 13 C 12 1.886859( 12) 7 109.247( 52) 6 170.344( 91) 0 14 14 C 12 1.901764( 13) 7 111.223( 53) 6 54.574( 92) 0 15 15 C 12 1.882719( 14) 7 109.714( 54) 6 293.714( 93) 0 16 16 C 3 1.495555( 15) 2 121.227( 55) 1 179.353( 94) 0 17 17 H 1 1.062826( 16) 2 117.568( 56) 3 180.656( 95) 0 18 18 H 2 1.068747( 17) 1 121.428( 57) 6 180.660( 96) 0 19 19 H 4 1.069488( 18) 3 116.691( 58) 2 178.689( 97) 0 20 20 H 5 1.064908( 19) 4 117.935( 59) 3 178.709( 98) 0 21 21 H 7 1.095359( 20) 6 105.497( 60) 1 462.783( 99) 0 22 22 H 9 1.088627( 21) 8 108.911( 61) 7 183.297(100) 0 23 23 H 9 1.085780( 22) 8 116.082( 62) 7 62.822(101) 0 24 24 H 9 1.088827( 23) 8 110.525( 63) 7 300.400(102) 0 25 25 H 10 1.089482( 24) 8 106.799( 64) 7 180.132(103) 0 26 26 H 10 1.084718( 25) 8 113.186( 65) 7 62.598(104) 0 27 27 H 10 1.084370( 26) 8 114.210( 66) 7 298.079(105) 0 28 28 H 11 1.088313( 27) 8 108.845( 67) 7 173.585(106) 0 29 29 H 11 1.088005( 28) 8 111.389( 68) 7 55.853(107) 0 30 30 H 11 1.085116( 29) 8 114.495( 69) 7 293.410(108) 0 31 31 H 13 1.087161( 30) 12 108.860( 70) 7 212.875(109) 0 32 32 H 13 1.083050( 31) 12 113.348( 71) 7 93.751(110) 0 33 33 H 13 1.088101( 32) 12 112.560( 72) 7 331.220(111) 0 34 34 H 14 1.087330( 33) 12 108.536( 73) 7 146.924(112) 0 35 35 H 14 1.088278( 34) 12 112.565( 74) 7 28.880(113) 0 36 36 H 14 1.087243( 35) 12 114.264( 75) 7 265.112(114) 0 37 37 H 15 1.088375( 36) 12 112.347( 76) 7 60.195(115) 0 38 38 H 15 1.086603( 37) 12 112.510( 77) 7 -61.215(116) 0 39 39 H 15 1.088225( 38) 12 109.926( 78) 7 179.401(117) 0 40 40 H 16 1.079023( 39) 3 108.959( 79) 2 -233.527(118) 0 41 41 H 16 1.077603( 40) 3 108.802( 80) 2 7.075(119) 0 42 42 H 16 1.079437( 41) 3 109.030( 81) 2 -112.680(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.367991 3 7 0 1.140669 0.000000 2.069091 4 6 0 2.317146 0.011431 1.413220 5 6 0 2.369354 0.006154 0.053409 6 6 0 1.195999 -0.026348 -0.725806 7 6 0 1.265596 0.079927 -2.251149 8 14 0 2.722334 -1.046077 -2.943343 9 6 0 4.343966 -0.075645 -2.898721 10 6 0 2.517444 -1.585843 -4.732851 11 6 0 2.833394 -2.619991 -1.908748 12 14 0 -0.396180 -0.191495 -3.216684 13 6 0 -0.146001 0.273137 -5.028248 14 6 0 -1.758405 0.975055 -2.584064 15 6 0 -0.965693 -1.974301 -3.012014 16 6 0 1.131577 0.014443 3.564549 17 1 0 -0.942096 0.010786 -0.491872 18 1 0 -0.911906 0.009575 1.925267 19 1 0 3.201796 0.032816 2.013837 20 1 0 3.328058 0.036986 -0.409154 21 1 0 1.579454 1.108599 -2.458847 22 1 0 5.132081 -0.685167 -3.337431 23 1 0 4.692406 0.226798 -1.915849 24 1 0 4.266658 0.825105 -3.505531 25 1 0 3.384831 -2.197620 -4.978493 26 1 0 2.506220 -0.755539 -5.430764 27 1 0 1.639644 -2.195685 -4.915654 28 1 0 3.561600 -3.288884 -2.363415 29 1 0 1.883406 -3.149995 -1.889425 30 1 0 3.143029 -2.461803 -0.880848 31 1 0 -1.074814 0.682623 -5.417540 32 1 0 0.118755 -0.569605 -5.654896 33 1 0 0.617220 1.037106 -5.161696 34 1 0 -2.403013 1.238665 -3.419095 35 1 0 -1.359448 1.906668 -2.187480 36 1 0 -2.406511 0.537112 -1.828906 37 1 0 -1.141228 -2.235629 -1.970162 38 1 0 -0.249896 -2.688034 -3.410670 39 1 0 -1.902912 -2.127574 -3.543389 40 1 0 1.731189 -0.806284 3.926712 41 1 0 0.116427 -0.101904 3.906839 42 1 0 1.528462 0.957010 3.909850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367991 0.000000 3 N 2.362682 1.338905 0.000000 4 C 2.714127 2.317616 1.346996 0.000000 5 C 2.369964 2.709613 2.360652 1.360823 0.000000 6 C 1.399250 2.411450 2.795569 2.415332 1.408898 7 C 2.583755 3.834879 4.322785 3.812879 2.556308 8 Si 4.143507 5.205092 5.359146 4.501349 3.195671 9 C 5.222868 6.089384 5.911514 4.765334 3.552584 10 C 5.590375 6.787687 7.118765 6.353391 5.046253 11 C 4.305321 5.062558 5.054985 4.269234 3.310895 12 Si 3.246642 4.605744 5.507994 5.370226 4.287278 13 C 5.037777 6.403733 7.218196 6.901311 5.676401 14 C 3.274158 4.434125 5.568413 5.789384 4.993338 15 C 3.728626 4.900497 5.843993 5.856864 4.943840 16 C 3.739877 2.470939 1.495555 2.456380 3.722937 17 H 1.062826 2.084887 3.300994 3.775187 3.356048 18 H 2.130333 1.068747 2.057629 3.269399 3.777635 19 H 3.782607 3.266449 2.062128 1.069488 2.130012 20 H 3.353318 3.773007 3.305713 2.084140 1.064908 21 H 3.125635 4.285832 4.682280 4.091560 2.854953 22 H 6.160045 6.996335 6.755095 5.565769 4.428135 23 H 5.073518 5.731816 5.342848 4.095234 3.053397 24 H 5.583361 6.529654 6.444301 5.353202 4.115398 25 H 6.408745 7.520936 7.715844 6.846448 5.586399 26 H 6.028696 7.285262 7.660509 6.889420 5.538507 27 H 5.627888 6.855193 7.338711 6.736841 5.483809 28 H 5.393282 6.117610 6.027004 5.167564 4.256732 29 H 4.127907 4.907183 5.113119 4.592408 3.737918 30 H 4.088398 4.582181 4.332673 3.472998 2.749949 31 H 5.565154 6.903958 7.837346 7.656054 6.500091 32 H 5.684751 7.046949 7.812089 7.424876 6.162908 33 H 5.300911 6.640283 7.323515 6.868135 5.597335 34 H 4.358781 5.497723 6.649223 6.865659 6.029333 35 H 3.204458 4.257329 5.291915 5.484004 4.747368 36 H 3.069964 4.037318 5.297675 5.753317 5.160805 37 H 3.190921 4.176566 5.149821 5.334502 4.630833 38 H 4.349787 5.488495 6.259951 6.094812 5.110672 39 H 4.550082 5.680607 6.729776 6.852168 5.978462 40 H 4.366483 3.192830 2.109399 2.707332 4.008714 41 H 3.909902 2.543558 2.106365 3.327785 4.465006 42 H 4.305693 3.116587 2.110603 2.783758 4.059971 6 7 8 9 10 6 C 0.000000 7 C 1.530624 0.000000 8 Si 2.878719 1.967005 0.000000 9 C 3.825401 3.149590 1.890349 0.000000 10 C 4.498294 3.240487 1.880336 2.996817 0.000000 11 C 3.287460 3.140825 1.886776 3.120188 3.024044 12 Si 2.960875 1.940986 3.245021 4.752211 3.568217 13 C 4.516820 3.121252 3.783451 4.981601 3.261443 14 C 3.631038 3.171225 4.928599 6.200155 5.427557 15 C 3.700564 3.126886 3.803664 5.640054 3.904411 16 C 4.291032 5.817610 6.782910 7.218131 8.563199 17 H 2.151175 2.823781 4.533732 5.808860 5.701188 18 H 3.387143 4.710511 6.166480 7.134586 7.657437 19 H 3.395934 4.684143 5.095835 5.044754 6.971814 20 H 2.156376 2.765600 2.821710 2.691226 4.688819 21 H 2.106792 1.095359 2.486674 3.039483 3.648416 22 H 4.769420 4.088409 2.468287 1.088627 3.097537 23 H 3.702047 3.446306 2.560691 1.085780 3.993948 24 H 4.228569 3.336936 2.490444 1.088827 3.221604 25 H 5.252691 4.137244 2.430388 3.122207 1.089482 26 H 4.938120 3.513845 2.513639 3.201689 1.084718 27 H 4.738953 3.523906 2.526624 3.984464 1.084370 28 H 4.349940 4.078374 2.463913 3.350158 3.099167 29 H 3.403485 3.308313 2.498202 4.065054 3.306606 30 H 3.121924 3.444252 2.536760 3.347807 3.999574 31 H 5.260380 3.983314 4.850607 6.023504 4.303377 32 H 5.074594 3.650018 3.789217 5.068817 2.763443 33 H 4.598156 3.131751 3.700304 4.499768 3.267204 34 H 4.669791 4.020630 5.631658 6.893470 5.823633 35 H 3.521839 3.198733 5.094211 6.079833 5.805759 36 H 3.809513 3.724469 5.482108 6.862136 6.097964 37 H 3.448474 3.351650 4.158032 5.967840 4.630395 38 H 4.047676 3.361966 3.427619 5.309449 3.259012 39 H 4.685848 4.072148 4.787755 6.606777 4.609539 40 H 4.747700 6.258443 6.945324 7.344860 8.730059 41 H 4.757372 6.266935 7.389670 8.011768 9.089070 42 H 4.750456 6.228666 7.239058 7.439764 9.063138 11 12 13 14 15 11 C 0.000000 12 Si 4.247168 0.000000 13 C 5.194060 1.886859 0.000000 14 C 5.870692 1.901764 3.011075 0.000000 15 C 4.008387 1.882719 3.128589 3.083867 0.000000 16 C 6.308201 6.954248 8.691104 6.861502 7.183649 17 H 4.814857 2.786314 4.613166 2.444063 3.208153 18 H 5.970055 5.171660 7.000532 4.688580 5.321222 19 H 4.749713 6.352488 7.801055 6.828770 6.830495 20 H 3.090793 4.669516 5.784539 5.610911 5.408923 21 H 3.972072 2.483484 3.205778 3.342875 4.035844 22 H 3.326956 5.551573 5.624532 7.127601 6.241042 23 H 3.400026 5.268857 5.753204 6.528351 6.169319 24 H 4.058651 4.781106 4.700521 6.096964 5.954639 25 H 3.147351 4.628666 4.309744 6.500157 4.779536 26 H 3.998477 3.693808 2.873059 5.411625 4.403397 27 H 3.262906 3.323832 3.048982 5.199678 3.234291 28 H 1.088313 5.097638 5.790997 6.821461 4.758696 29 H 1.088005 3.963692 5.068386 5.546292 3.280218 30 H 1.085116 4.810035 5.958066 6.223906 4.654151 31 H 6.204270 2.463411 1.087161 2.929403 3.585765 32 H 5.060333 2.520516 1.083050 3.916594 3.183398 33 H 5.372844 2.513864 1.088101 3.505942 4.024341 34 H 6.677599 2.472591 2.935255 1.087330 3.543269 35 H 6.176427 2.527734 3.494402 1.088278 3.987082 36 H 6.118028 2.549162 3.926242 1.087243 3.127762 37 H 3.993636 2.507468 4.078759 3.326601 1.088375 38 H 3.430317 2.508334 3.375780 4.046864 1.086603 39 H 5.034592 2.474950 3.324899 3.250768 1.088225 40 H 6.209427 7.478755 9.213051 7.598727 7.535473 41 H 6.895196 7.142505 8.946804 6.841539 7.248957 42 H 6.953695 7.470663 9.119272 7.278375 7.919949 16 17 18 19 20 16 C 0.000000 17 H 4.555731 0.000000 18 H 2.619749 2.417328 0.000000 19 H 2.586668 4.842614 4.114720 0.000000 20 H 4.540413 4.271036 4.840203 2.426282 0.000000 21 H 6.138328 3.381183 5.160928 4.877930 2.899520 22 H 8.008171 6.743677 8.044155 5.733896 3.514372 23 H 6.539064 5.815668 6.797770 4.207372 2.041471 24 H 7.776370 6.072592 7.548257 5.676714 3.330113 25 H 9.107905 6.612800 8.425887 7.341732 5.086802 26 H 9.132260 6.072132 8.147403 7.518472 5.149765 27 H 8.778191 5.577074 7.627044 7.444756 5.305102 28 H 7.208172 5.888445 7.020320 5.506677 3.864595 29 H 6.350177 4.463985 5.687577 5.206140 3.799352 30 H 5.471680 4.790955 5.515840 3.821750 2.549642 31 H 9.273216 4.973046 7.375389 8.598663 6.699706 32 H 9.293281 5.302742 7.671804 8.287190 6.179433 33 H 8.801008 5.029121 7.322506 7.692653 5.561973 34 H 7.922331 3.494366 5.682981 7.898399 6.583992 35 H 6.547637 2.577525 4.551257 6.478220 5.350782 36 H 6.471522 2.051631 4.075041 6.817191 5.928836 37 H 6.392299 2.696549 4.501989 6.315057 5.251290 38 H 7.606939 4.035116 6.015612 6.981582 5.407087 39 H 8.019921 3.848052 5.954469 7.849082 6.470842 40 H 1.079023 5.228570 3.414287 2.554577 4.696895 41 H 1.077603 4.525686 2.235290 3.622307 5.381604 42 H 1.079437 5.135578 3.285057 2.692405 4.768520 21 22 23 24 25 21 H 0.000000 22 H 4.075619 0.000000 23 H 3.280685 1.745247 0.000000 24 H 2.897755 1.748753 1.751091 0.000000 25 H 4.532008 2.834340 4.119144 3.476220 0.000000 26 H 3.628526 3.358890 4.254295 3.050263 1.748172 27 H 4.117988 4.119414 4.917988 4.244387 1.746318 28 H 4.824508 3.192876 3.720088 4.327406 2.839144 29 H 4.307233 4.327353 4.392483 4.908473 3.564216 30 H 4.205071 3.625956 3.271142 4.353764 4.113266 31 H 3.997556 6.687544 6.762428 5.675157 5.327006 32 H 3.894193 5.524259 5.960957 4.875458 3.711496 33 H 2.869913 5.165089 5.272501 4.013257 4.261067 34 H 4.098663 7.777239 7.323155 6.683040 6.909335 35 H 3.057400 7.083780 6.286548 5.878785 6.866085 36 H 4.075700 7.784599 7.106228 6.886595 7.137107 37 H 4.338754 6.605132 6.332281 6.400835 5.434769 38 H 4.320523 5.743041 5.929341 5.722797 3.988711 39 H 4.876056 7.184294 7.189588 6.839835 5.479476 40 H 6.668220 8.021752 6.631107 8.020491 9.163680 41 H 6.642870 8.830426 7.412917 8.545583 9.696578 42 H 6.370705 8.258686 6.669522 7.905884 9.612515 26 27 28 29 30 26 H 0.000000 27 H 1.757928 0.000000 28 H 4.115859 3.376822 0.000000 29 H 4.320000 3.182482 1.749369 0.000000 30 H 4.900878 4.314006 1.748506 1.754277 0.000000 31 H 3.859052 3.988086 6.826191 5.990628 6.946884 32 H 2.405160 2.346001 5.484662 4.893994 5.959714 33 H 2.618071 3.399534 5.934134 5.462857 6.078465 34 H 5.667824 5.511582 7.562392 6.322469 7.134055 35 H 5.705228 5.767738 7.158312 6.014548 6.408052 36 H 6.227298 5.776467 7.109311 5.657015 6.378848 37 H 5.241212 4.051021 4.835348 3.160854 4.426356 38 H 3.925747 2.465309 3.998158 2.660559 4.238293 39 H 4.988498 3.799666 5.709806 4.256425 5.715100 40 H 9.389654 8.951327 7.005670 6.272448 5.276994 41 H 9.660703 9.194591 7.832123 6.783049 6.136073 42 H 9.546513 9.372374 7.843158 7.115130 6.102942 31 32 33 34 35 31 H 0.000000 32 H 1.746143 0.000000 33 H 1.747596 1.753064 0.000000 34 H 2.463144 3.824651 3.492720 0.000000 35 H 3.465919 4.509987 3.675502 1.747036 0.000000 36 H 3.830520 4.715929 4.527740 1.738070 1.760852 37 H 4.517192 4.235618 4.897839 3.970166 4.153730 38 H 4.008659 3.108086 4.206501 4.478275 4.882478 39 H 3.477843 3.312532 4.357199 3.405453 4.290565 40 H 9.869425 9.719217 9.340138 8.673772 7.368547 41 H 9.432846 9.573167 9.153495 7.862189 6.584321 42 H 9.687752 9.787860 9.117551 8.321614 6.813172 36 37 38 39 40 36 H 0.000000 37 H 3.051063 0.000000 38 H 4.189813 1.753342 0.000000 39 H 3.208366 1.751251 1.750484 0.000000 40 H 7.214736 6.713191 7.829614 8.411594 0.000000 41 H 6.298597 6.377587 7.769698 7.980411 1.761818 42 H 6.970915 7.203800 8.368926 8.765829 1.774990 41 42 41 H 0.000000 42 H 1.764979 0.000000 Interatomic angles: C1-C2-N3=121.5765 C2-N3-C4=119.2832 N3-C4-C5=121.3341 C2-C1-C6=121.2458 C1-C6-C7=123.6748 C6-C7-Si8=110.1584 C7-Si8-C9=109.459 C7-Si8-C10=114.7419 C9-Si8-C10=105.2662 C7-Si8-C11=109.1568 C9-Si8-C11=111.3952 C10-Si8-C11=106.7866 C6-C7-Si12=116.5572 Si8-C7-Si12=112.2688 C7-Si12-C13=109.2472 C7-Si12-C14=111.2234 C13-Si12-C14=105.266 C7-Si12-C15=109.7137 C13-Si12-C15=112.1887 C14-Si12-C15=109.1483 C2-N3-C16=121.2266 C4-N3-C16=119.4794 C2-C1-H17=117.5677 C6-C1-H17=121.1837 C1-C2-H18=121.4282 N3-C2-H18=116.9927 N3-C4-H19=116.6911 C5-C4-H19=121.973 C4-C5-H20=117.9352 C6-C7-H21=105.4975 Si8-C7-H21=104.9909 Si12-C7-H21=106.3985 Si8-C9-H22=108.9109 Si8-C9-H23=116.082 H22-C9-H23=106.7642 Si8-C9-H24=110.5254 H22-C9-H24=106.8578 H23-C9-H24=107.2677 Si8-C10-H25=106.7991 Si8-C10-H26=113.1864 H25-C10-H26=107.0376 Si8-C10-H27=114.2101 H25-C10-H27=106.8981 H26-C10-H27=108.279 Si8-C11-H28=108.8447 Si8-C11-H29=111.3892 H28-C11-H29=106.993 Si8-C11-H30=114.4952 H28-C11-H30=107.1223 H29-C11-H30=107.6584 Si12-C13-H31=108.8605 Si12-C13-H32=113.3477 H31-C13-H32=107.1424 Si12-C13-H33=112.5596 H31-C13-H33=106.9112 H32-C13-H33=107.692 Si12-C14-H34=108.5357 Si12-C14-H35=112.5651 H34-C14-H35=106.8371 Si12-C14-H36=114.2645 H34-C14-H36=106.1208 H35-C14-H36=108.0733 Si12-C15-H37=112.3471 Si12-C15-H38=112.5096 H37-C15-H38=107.4414 Si12-C15-H39=109.9262 H37-C15-H39=107.1397 H38-C15-H39=107.1981 N3-C16-H40=108.9592 N3-C16-H41=108.8023 H40-C16-H41=109.5578 N3-C16-H42=109.0302 H40-C16-H42=110.6397 H41-C16-H42=109.8182 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.612297 1.218109 0.040766 2 6 0 2.970472 1.206175 0.203909 3 7 0 3.689538 0.092643 0.015075 4 6 0 3.063437 -1.041078 -0.355159 5 6 0 1.713813 -1.081165 -0.524711 6 6 0 0.912704 0.056996 -0.306062 7 6 0 -0.587765 0.028192 -0.607013 8 14 0 -1.378342 -1.649763 0.047636 9 6 0 -1.186968 -2.992054 -1.269577 10 6 0 -3.222760 -1.564529 0.403336 11 6 0 -0.534440 -2.143622 1.661283 12 14 0 -1.611865 1.584930 -0.063677 13 6 0 -3.350624 1.469145 -0.787244 14 6 0 -0.873751 3.181358 -0.787080 15 6 0 -1.630275 1.709004 1.814859 16 6 0 5.175784 0.091884 0.181673 17 1 0 1.106233 2.139615 0.196729 18 1 0 3.506495 2.088928 0.478948 19 1 0 3.680100 -1.900055 -0.515435 20 1 0 1.277531 -2.000500 -0.838572 21 1 0 -0.666401 -0.028298 -1.698084 22 1 0 -1.678483 -3.899370 -0.922736 23 1 0 -0.168477 -3.266463 -1.527052 24 1 0 -1.684816 -2.695942 -2.191537 25 1 0 -3.521260 -2.551030 0.756442 26 1 0 -3.818028 -1.348654 -0.477383 27 1 0 -3.493827 -0.856805 1.178905 28 1 0 -1.050003 -3.006859 2.077747 29 1 0 -0.596876 -1.348454 2.401259 30 1 0 0.510972 -2.415306 1.557466 31 1 0 -3.707584 2.472364 -1.006449 32 1 0 -4.066768 1.015705 -0.113058 33 1 0 -3.377683 0.912337 -1.721694 34 1 0 -1.684716 3.877603 -0.986742 35 1 0 -0.362165 3.013728 -1.732875 36 1 0 -0.188696 3.699078 -0.120174 37 1 0 -0.630239 1.807736 2.232877 38 1 0 -2.095765 0.846585 2.284179 39 1 0 -2.194797 2.586822 2.123051 40 1 0 5.450702 -0.690003 0.872587 41 1 0 5.481440 1.046584 0.577084 42 1 0 5.637705 -0.070663 -0.780301 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5680302 0.3058038 0.2298594 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1423.9922189709 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65823379 A.U. after 10 cycles Convg = 0.5268D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000572361 -0.008353933 -0.000545344 2 6 -0.000078826 -0.000086823 0.000004647 3 7 0.000427940 0.000063819 0.000013223 4 6 -0.000075483 0.000025604 0.000002232 5 6 -0.000058220 -0.000056996 -0.000073482 6 6 0.001020629 0.016140248 0.001198786 7 6 0.000905506 -0.013093995 -0.000763951 8 14 -0.000102165 -0.000007202 -0.000036669 9 6 0.000013276 -0.000003819 -0.000014255 10 6 0.000010884 0.000012747 -0.000003587 11 6 0.000019079 0.000007926 0.000048153 12 14 -0.001146353 0.005496139 0.000268241 13 6 0.000081664 0.000039554 0.000025522 14 6 0.000046101 0.000059698 0.000029375 15 6 0.000132925 -0.000126623 -0.000249207 16 6 -0.000262639 0.000008819 0.000002482 17 1 -0.000068560 0.000045644 -0.000074299 18 1 -0.000026048 0.000009958 0.000047190 19 1 -0.000019762 -0.000016146 -0.000048849 20 1 -0.000067183 -0.000102199 0.000099072 21 1 0.000042360 0.000022631 0.000029497 22 1 0.000011048 0.000017662 -0.000029027 23 1 0.000010471 0.000021279 -0.000018102 24 1 -0.000017915 0.000007098 0.000037071 25 1 0.000004019 0.000006039 -0.000015497 26 1 0.000028014 -0.000006472 0.000037609 27 1 -0.000097787 -0.000054480 0.000019058 28 1 -0.000010801 -0.000006742 -0.000002202 29 1 -0.000037280 0.000010674 0.000015898 30 1 0.000025939 -0.000010370 -0.000027326 31 1 -0.000029431 -0.000065924 -0.000020631 32 1 0.000093456 0.000002540 0.000014270 33 1 -0.000069220 0.000100419 0.000012552 34 1 -0.000025018 0.000019503 0.000010187 35 1 -0.000023171 0.000010617 -0.000048535 36 1 0.000018755 -0.000105430 0.000031112 37 1 0.000012229 0.000051980 0.000009367 38 1 -0.000108000 -0.000076008 0.000019463 39 1 0.000009584 0.000012868 0.000000263 40 1 -0.000019408 0.000020048 -0.000011784 41 1 -0.000057292 0.000004158 0.000031271 42 1 0.000059044 -0.000044511 -0.000023792 ------------------------------------------------------------------- Cartesian Forces: Max 0.016140248 RMS 0.002067151 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000042( 1) 3 N 2 -0.000067( 2) 1 0.000210( 42) 4 C 3 -0.000184( 3) 2 -0.000577( 43) 1 -0.000854( 82) 0 5 C 4 -0.000030( 4) 3 -0.000206( 44) 2 -0.000332( 83) 0 6 C 1 0.000241( 5) 2 0.000685( 45) 3 -0.001001( 84) 0 7 C 6 0.000078( 6) 1 -0.001020( 46) 2 -0.000508( 85) 0 8 Si 7 -0.000107( 7) 6 0.000314( 47) 1 0.000372( 86) 0 9 C 8 0.000036( 8) 7 -0.000109( 48) 6 -0.000142( 87) 0 10 C 8 -0.000018( 9) 7 -0.000161( 49) 6 -0.000224( 88) 0 11 C 8 0.000018( 10) 7 -0.000094( 50) 6 -0.000101( 89) 0 12 Si 7 0.000053( 11) 6 0.001329( 51) 1 0.017381( 90) 0 13 C 12 -0.000001( 12) 7 -0.000351( 52) 6 -0.000406( 91) 0 14 C 12 -0.000014( 13) 7 -0.000059( 53) 6 -0.000237( 92) 0 15 C 12 0.000092( 14) 7 0.000335( 54) 6 -0.000521( 93) 0 16 C 3 0.000000( 15) 2 -0.000711( 55) 1 -0.000071( 94) 0 17 H 1 0.000096( 16) 2 0.000068( 56) 3 0.000080( 95) 0 18 H 2 0.000047( 17) 1 0.000054( 57) 6 -0.000017( 96) 0 19 H 4 -0.000044( 18) 3 0.000059( 58) 2 0.000028( 97) 0 20 H 5 -0.000106( 19) 4 -0.000117( 59) 3 0.000178( 98) 0 21 H 7 0.000028( 20) 6 -0.000072( 60) 1 0.000069( 99) 0 22 H 9 0.000010( 21) 8 0.000032( 61) 7 0.000060( 100) 0 23 H 9 -0.000007( 22) 8 0.000052( 62) 7 -0.000026( 101) 0 24 H 9 -0.000014( 23) 8 -0.000013( 63) 7 0.000075( 102) 0 25 H 10 0.000003( 24) 8 0.000025( 64) 7 -0.000023( 103) 0 26 H 10 -0.000029( 25) 8 -0.000057( 65) 7 0.000047( 104) 0 27 H 10 0.000107( 26) 8 -0.000080( 66) 7 0.000007( 105) 0 28 H 11 -0.000002( 27) 8 0.000010( 67) 7 -0.000023( 106) 0 29 H 11 0.000028( 28) 8 -0.000028( 68) 7 -0.000055( 107) 0 30 H 11 -0.000020( 29) 8 0.000008( 69) 7 -0.000062( 108) 0 31 H 13 0.000008( 30) 12 -0.000006( 70) 7 -0.000145( 109) 0 32 H 13 0.000013( 31) 12 -0.000013( 71) 7 -0.000176( 110) 0 33 H 13 0.000020( 32) 12 -0.000010( 72) 7 -0.000229( 111) 0 34 H 14 0.000012( 33) 12 0.000064( 73) 7 0.000002( 112) 0 35 H 14 -0.000017( 34) 12 0.000030( 74) 7 0.000095( 113) 0 36 H 14 0.000053( 35) 12 -0.000202( 75) 7 -0.000001( 114) 0 37 H 15 -0.000005( 36) 12 -0.000111( 76) 7 0.000005( 115) 0 38 H 15 -0.000028( 37) 12 0.000261( 77) 7 -0.000054( 116) 0 39 H 15 -0.000010( 38) 12 -0.000025( 78) 7 0.000003( 117) 0 40 H 16 -0.000030( 39) 3 -0.000004( 79) 2 -0.000007( 118) 0 41 H 16 0.000063( 40) 3 0.000024( 80) 2 -0.000020( 119) 0 42 H 16 -0.000025( 41) 3 -0.000036( 81) 2 -0.000138( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.017381182 RMS 0.001607434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 70 out of a maximum of 130 on scan point 19 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 63 65 64 66 67 68 69 70 Trust test= 4.96D-01 RLast= 1.16D-01 DXMaxT set to 1.00D-01 Eigenvalues --- 0.00048 0.00314 0.00382 0.00562 0.00660 Eigenvalues --- 0.01059 0.01627 0.02980 0.03655 0.04196 Eigenvalues --- 0.06128 0.07520 0.07796 0.07876 0.07981 Eigenvalues --- 0.08250 0.08294 0.08398 0.08481 0.08903 Eigenvalues --- 0.09050 0.09331 0.09541 0.09732 0.10071 Eigenvalues --- 0.10620 0.11840 0.13205 0.14073 0.15912 Eigenvalues --- 0.17171 0.17805 0.18319 0.18514 0.18758 Eigenvalues --- 0.18961 0.19596 0.19842 0.20033 0.20182 Eigenvalues --- 0.20678 0.21776 0.22054 0.22693 0.23273 Eigenvalues --- 0.23628 0.24508 0.26883 0.28438 0.29510 Eigenvalues --- 0.30035 0.30206 0.30380 0.30762 0.31230 Eigenvalues --- 0.31716 0.31763 0.31997 0.32490 0.32662 Eigenvalues --- 0.33140 0.33333 0.33397 0.33727 0.33929 Eigenvalues --- 0.34150 0.34271 0.34752 0.35120 0.35180 Eigenvalues --- 0.35650 0.36405 0.36620 0.37434 0.37622 Eigenvalues --- 0.38171 0.38387 0.38414 0.38427 0.38462 Eigenvalues --- 0.38499 0.38528 0.38549 0.38624 0.38641 Eigenvalues --- 0.38704 0.38853 0.39142 0.39290 0.39368 Eigenvalues --- 0.39554 0.40020 0.40229 0.40625 0.40823 Eigenvalues --- 0.41175 0.41253 0.41302 0.41325 0.41612 Eigenvalues --- 0.43234 0.44580 0.46448 0.47277 0.49133 Eigenvalues --- 0.51383 0.51790 0.54032 0.56295 0.58111 Eigenvalues --- 0.61627 0.68887 0.74352 0.79390 0.84024 Eigenvalues --- 1.16371 2.15535 3.50438 24.157701000.00000 RFO step: Lambda=-1.87139584D-05. Quartic linear search produced a step of -0.01738. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.58513 0.00004 0.00000 -0.00030 -0.00030 2.58483 r2 2.53016 -0.00007 0.00000 0.00038 0.00038 2.53054 r3 2.54545 -0.00018 0.00000 -0.00034 -0.00034 2.54512 r4 2.57158 -0.00003 0.00000 0.00028 0.00027 2.57186 r5 2.64420 0.00024 0.00000 0.00026 0.00026 2.64446 r6 2.89246 0.00008 -0.00001 -0.00009 -0.00010 2.89236 r7 3.71710 -0.00011 0.00001 0.00019 0.00020 3.71730 r8 3.57224 0.00004 0.00000 0.00014 0.00014 3.57238 r9 3.55332 -0.00002 0.00000 -0.00004 -0.00004 3.55328 r10 3.56549 0.00002 0.00000 0.00011 0.00012 3.56561 r11 3.66793 0.00005 0.00000 0.00034 0.00034 3.66827 r12 3.56565 0.00000 0.00001 -0.00030 -0.00029 3.56535 r13 3.59381 -0.00001 -0.00001 -0.00024 -0.00025 3.59357 r14 3.55782 0.00009 0.00000 0.00006 0.00006 3.55788 r15 2.82619 0.00000 0.00000 0.00002 0.00002 2.82621 r16 2.00845 0.00010 0.00000 -0.00003 -0.00003 2.00842 r17 2.01964 0.00005 0.00000 0.00008 0.00008 2.01972 r18 2.02104 -0.00004 0.00000 -0.00009 -0.00009 2.02095 r19 2.01238 -0.00011 0.00000 -0.00001 -0.00001 2.01238 r20 2.06993 0.00003 0.00000 0.00000 -0.00001 2.06992 r21 2.05721 0.00001 0.00000 -0.00002 -0.00002 2.05719 r22 2.05183 -0.00001 0.00000 0.00005 0.00005 2.05188 r23 2.05759 -0.00001 0.00000 -0.00002 -0.00002 2.05757 r24 2.05882 0.00000 0.00000 0.00001 0.00001 2.05883 r25 2.04982 -0.00003 0.00000 -0.00002 -0.00002 2.04980 r26 2.04916 0.00011 0.00000 0.00008 0.00008 2.04924 r27 2.05661 0.00000 0.00000 -0.00002 -0.00002 2.05660 r28 2.05603 0.00003 0.00000 0.00007 0.00007 2.05610 r29 2.05057 -0.00002 0.00000 -0.00009 -0.00009 2.05048 r30 2.05444 0.00001 0.00000 0.00011 0.00011 2.05455 r31 2.04667 0.00001 0.00000 -0.00029 -0.00028 2.04639 r32 2.05621 0.00002 0.00000 0.00019 0.00019 2.05640 r33 2.05476 0.00001 0.00000 0.00012 0.00012 2.05488 r34 2.05655 -0.00002 0.00000 0.00000 0.00000 2.05655 r35 2.05459 0.00005 0.00000 -0.00012 -0.00012 2.05447 r36 2.05673 -0.00001 0.00000 0.00010 0.00010 2.05683 r37 2.05338 -0.00003 0.00000 -0.00012 -0.00012 2.05327 r38 2.05645 -0.00001 0.00000 -0.00001 -0.00001 2.05644 r39 2.03906 -0.00003 0.00000 -0.00005 -0.00004 2.03901 r40 2.03637 0.00006 0.00000 0.00011 0.00011 2.03649 r41 2.03984 -0.00002 0.00000 -0.00007 -0.00007 2.03977 a1 2.12191 0.00021 0.00000 -0.00004 -0.00004 2.12187 a2 2.08188 -0.00058 0.00000 -0.00005 -0.00005 2.08183 a3 2.11768 -0.00021 0.00000 0.00009 0.00009 2.11777 a4 2.11614 0.00069 0.00000 0.00005 0.00005 2.11619 a5 2.15853 -0.00102 -0.00001 -0.00057 -0.00058 2.15796 a6 1.92263 0.00031 -0.00002 -0.00039 -0.00041 1.92222 a7 1.91042 -0.00011 -0.00002 -0.00079 -0.00081 1.90961 a8 2.00262 -0.00016 0.00002 0.00019 0.00021 2.00283 a9 1.90514 -0.00009 0.00002 0.00061 0.00062 1.90577 a10 2.03431 0.00133 0.00000 0.00107 0.00107 2.03538 a11 1.90672 -0.00035 -0.00001 -0.00008 -0.00009 1.90664 a12 1.94121 -0.00006 0.00002 0.00145 0.00147 1.94268 a13 1.91486 0.00034 0.00000 -0.00005 -0.00006 1.91481 a14 2.11580 -0.00071 0.00000 -0.00147 -0.00147 2.11433 a15 2.05194 0.00007 0.00000 0.00022 0.00022 2.05216 a16 2.11932 0.00005 0.00000 0.00022 0.00022 2.11955 a17 2.03664 0.00006 0.00000 0.00024 0.00024 2.03688 a18 2.05836 -0.00012 0.00000 -0.00022 -0.00022 2.05814 a19 1.84128 -0.00007 0.00002 -0.00002 0.00000 1.84128 a20 1.90085 0.00003 0.00002 0.00028 0.00030 1.90115 a21 2.02601 0.00005 0.00000 -0.00031 -0.00031 2.02571 a22 1.92903 -0.00001 -0.00002 0.00005 0.00003 1.92906 a23 1.86400 0.00002 -0.00001 -0.00005 -0.00006 1.86394 a24 1.97547 -0.00006 0.00001 -0.00036 -0.00035 1.97513 a25 1.99334 -0.00008 0.00000 0.00014 0.00013 1.99348 a26 1.89970 0.00001 -0.00001 -0.00019 -0.00021 1.89949 a27 1.94411 -0.00003 -0.00001 0.00001 0.00001 1.94412 a28 1.99832 0.00001 0.00002 0.00021 0.00022 1.99854 a29 1.89997 -0.00001 0.00000 -0.00089 -0.00089 1.89909 a30 1.97829 -0.00001 -0.00002 0.00126 0.00124 1.97953 a31 1.96453 -0.00001 0.00002 -0.00055 -0.00053 1.96401 a32 1.89430 0.00006 -0.00001 -0.00078 -0.00079 1.89351 a33 1.96463 0.00003 -0.00002 -0.00008 -0.00009 1.96454 a34 1.99429 -0.00020 0.00003 0.00087 0.00091 1.99520 a35 1.96083 -0.00011 0.00000 -0.00093 -0.00093 1.95990 a36 1.96366 0.00026 0.00000 0.00098 0.00098 1.96464 a37 1.91857 -0.00003 0.00000 -0.00004 -0.00005 1.91853 a38 1.90170 0.00000 0.00000 -0.00002 -0.00001 1.90168 a39 1.89896 0.00002 0.00000 0.00013 0.00013 1.89909 a40 1.90294 -0.00004 0.00000 -0.00008 -0.00009 1.90285 d1 0.00973 -0.00085 0.00000 -0.00003 -0.00003 0.00970 d2 -0.01447 -0.00033 0.00000 0.00015 0.00015 -0.01431 d3 0.02203 -0.00100 0.00001 -0.00030 -0.00029 0.02173 d4 3.22631 -0.00051 0.00003 -0.00006 -0.00003 3.22628 d6 4.78439 -0.00014 -0.00010 -0.00104 -0.00114 4.78325 d7 2.72396 -0.00022 -0.00012 -0.00100 -0.00111 2.72285 d8 0.63334 -0.00010 -0.00009 -0.00081 -0.00090 0.63244 d10 2.97307 -0.00041 0.00002 -0.00371 -0.00369 2.96938 d11 0.95249 -0.00024 0.00002 -0.00283 -0.00281 0.94968 d12 5.12627 -0.00052 0.00001 -0.00298 -0.00297 5.12330 d13 3.13030 -0.00007 0.00009 -0.00013 -0.00004 3.13026 d14 3.15304 0.00008 0.00001 0.00022 0.00023 3.15327 d15 3.15312 -0.00002 0.00000 -0.00033 -0.00033 3.15279 d16 3.11872 0.00003 0.00000 0.00026 0.00025 3.11897 d17 3.11905 0.00018 -0.00001 0.00033 0.00032 3.11938 d18 8.07708 0.00007 0.00003 0.00099 0.00102 8.07810 d19 3.19914 0.00006 -0.00029 0.00389 0.00361 3.20275 d20 1.09646 -0.00003 -0.00032 0.00374 0.00342 1.09988 d21 5.24296 0.00008 -0.00029 0.00403 0.00374 5.24670 d22 3.14389 -0.00002 0.00008 0.00162 0.00170 3.14560 d23 1.09255 0.00005 0.00008 0.00191 0.00198 1.09453 d24 5.20245 0.00001 0.00007 0.00176 0.00183 5.20428 d25 3.02963 -0.00002 0.00000 -0.00385 -0.00385 3.02578 d26 0.97482 -0.00005 0.00002 -0.00374 -0.00372 0.97110 d27 5.12098 -0.00006 0.00001 -0.00403 -0.00402 5.11696 d28 3.71537 -0.00015 0.00031 -0.01394 -0.01363 3.70174 d29 1.63626 -0.00018 0.00032 -0.01391 -0.01359 1.62266 d30 5.78087 -0.00023 0.00033 -0.01493 -0.01460 5.76627 d31 2.56431 0.00000 0.00015 0.01057 0.01072 2.57503 d32 0.50405 0.00009 0.00016 0.01120 0.01137 0.51541 d33 4.62709 0.00000 0.00016 0.01026 0.01042 4.63751 d34 1.05060 0.00001 0.00009 -0.00102 -0.00094 1.04966 d35 -1.06840 -0.00005 0.00008 -0.00106 -0.00097 -1.06938 d36 3.13113 0.00000 0.00009 -0.00172 -0.00163 3.12950 d37 -4.07582 -0.00001 -0.00104 -0.00323 -0.00428 -4.08010 d38 0.12347 -0.00002 -0.00107 -0.00355 -0.00462 0.11886 d39 -1.96664 -0.00014 -0.00104 -0.00386 -0.00490 -1.97154 d5 10.04604 0.00037 0.00006 0.00053 0.00059 10.04664 d9 6.02139 0.01738 0.00000 0.00000 0.00000 6.02139 Item Value Threshold Converged? Maximum Force 0.001329 0.002500 YES RMS Force 0.000259 0.001667 YES Maximum Displacement 0.014603 0.010000 NO RMS Displacement 0.003094 0.006667 YES Predicted change in Energy=-9.393703D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.367833( 1) 3 3 N 2 1.339105( 2) 1 121.574( 42) 4 4 C 3 1.346817( 3) 2 119.280( 43) 1 0.556( 82) 0 5 5 C 4 1.360968( 4) 3 121.339( 44) 2 -0.820( 83) 0 6 6 C 1 1.399389( 5) 2 121.249( 45) 3 1.245( 84) 0 7 7 C 6 1.530571( 6) 1 123.642( 46) 2 184.852( 85) 0 8 8 Si 7 1.967109( 7) 6 110.135( 47) 1 575.630( 86) 0 9 9 C 8 1.890422( 8) 7 109.413( 48) 6 274.060( 87) 0 10 10 C 8 1.880316( 9) 7 114.754( 49) 6 156.008( 88) 0 11 11 C 8 1.886838( 10) 7 109.192( 50) 6 36.236( 89) 0 12 12 Si 7 1.941167( 11) 6 116.619( 51) 1 345.000( 90) 0 13 13 C 12 1.886704( 12) 7 109.242( 52) 6 170.133( 91) 0 14 14 C 12 1.901634( 13) 7 111.307( 53) 6 54.413( 92) 0 15 15 C 12 1.882752( 14) 7 109.710( 54) 6 293.543( 93) 0 16 16 C 3 1.495566( 15) 2 121.142( 55) 1 179.351( 94) 0 17 17 H 1 1.062813( 16) 2 117.580( 56) 3 180.669( 95) 0 18 18 H 2 1.068790( 17) 1 121.441( 57) 6 180.642( 96) 0 19 19 H 4 1.069439( 18) 3 116.705( 58) 2 178.704( 97) 0 20 20 H 5 1.064905( 19) 4 117.923( 59) 3 178.727( 98) 0 21 21 H 7 1.095356( 20) 6 105.497( 60) 1 462.841( 99) 0 22 22 H 9 1.088617( 21) 8 108.928( 61) 7 183.504(100) 0 23 23 H 9 1.085806( 22) 8 116.065( 62) 7 63.018(101) 0 24 24 H 9 1.088818( 23) 8 110.527( 63) 7 300.614(102) 0 25 25 H 10 1.089485( 24) 8 106.796( 64) 7 180.229(103) 0 26 26 H 10 1.084706( 25) 8 113.166( 65) 7 62.712(104) 0 27 27 H 10 1.084413( 26) 8 114.218( 66) 7 298.183(105) 0 28 28 H 11 1.088305( 27) 8 108.833( 67) 7 173.365(106) 0 29 29 H 11 1.088042( 28) 8 111.390( 68) 7 55.640(107) 0 30 30 H 11 1.085067( 29) 8 114.508( 69) 7 293.180(108) 0 31 31 H 13 1.087218( 30) 12 108.810( 70) 7 212.094(109) 0 32 32 H 13 1.082901( 31) 12 113.419( 71) 7 92.972(110) 0 33 33 H 13 1.088199( 32) 12 112.529( 72) 7 330.383(111) 0 34 34 H 14 1.087394( 33) 12 108.490( 73) 7 147.538(112) 0 35 35 H 14 1.088278( 34) 12 112.560( 74) 7 29.531(113) 0 36 36 H 14 1.087177( 35) 12 114.316( 75) 7 265.710(114) 0 37 37 H 15 1.088426( 36) 12 112.294( 76) 7 60.141(115) 0 38 38 H 15 1.086543( 37) 12 112.566( 77) 7 -61.271(116) 0 39 39 H 15 1.088219( 38) 12 109.923( 78) 7 179.307(117) 0 40 40 H 16 1.078999( 39) 3 108.958( 79) 2 -233.772(118) 0 41 41 H 16 1.077661( 40) 3 108.810( 80) 2 6.810(119) 0 42 42 H 16 1.079400( 41) 3 109.025( 81) 2 -112.961(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.367833 3 7 0 1.140870 0.000000 2.068987 4 6 0 2.317128 0.011391 1.413087 5 6 0 2.369327 0.006255 0.053131 6 6 0 1.196087 -0.025998 -0.725940 7 6 0 1.264690 0.080316 -2.251272 8 14 0 2.720954 -1.046298 -2.943771 9 6 0 4.341828 -0.074366 -2.901233 10 6 0 2.514694 -1.588145 -4.732472 11 6 0 2.833878 -2.619713 -1.908508 12 14 0 -0.396753 -0.191399 -3.217661 13 6 0 -0.147602 0.279885 -5.027487 14 6 0 -1.762650 0.970030 -2.583926 15 6 0 -0.963032 -1.975821 -3.017861 16 6 0 1.129649 0.014504 3.564440 17 1 0 -0.941972 0.011004 -0.492074 18 1 0 -0.911817 0.009606 1.925335 19 1 0 3.201945 0.032534 2.013381 20 1 0 3.328138 0.036749 -0.409226 21 1 0 1.579089 1.108788 -2.459127 22 1 0 5.129595 -0.681931 -3.343247 23 1 0 4.692173 0.226294 -1.918463 24 1 0 4.262074 0.827690 -3.505765 25 1 0 3.381143 -2.201491 -4.977527 26 1 0 2.504755 -0.758541 -5.431217 27 1 0 1.635892 -2.196896 -4.914344 28 1 0 3.559003 -3.289999 -2.366021 29 1 0 1.883098 -3.148192 -1.884765 30 1 0 3.148389 -2.461584 -0.882132 31 1 0 -1.081681 0.675743 -5.418430 32 1 0 0.131997 -0.556798 -5.655547 33 1 0 0.603827 1.056343 -5.156511 34 1 0 -2.413037 1.224564 -3.417373 35 1 0 -1.367301 1.906504 -2.195257 36 1 0 -2.404494 0.532981 -1.823019 37 1 0 -1.136929 -2.239669 -1.976317 38 1 0 -0.247065 -2.687878 -3.419034 39 1 0 -1.900820 -2.128868 -3.548285 40 1 0 1.725201 -0.808763 3.927467 41 1 0 0.113458 -0.097143 3.905388 42 1 0 1.530644 0.955112 3.910220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367833 0.000000 3 N 2.362687 1.339105 0.000000 4 C 2.714043 2.317598 1.346817 0.000000 5 C 2.369931 2.709648 2.360682 1.360968 0.000000 6 C 1.399389 2.411470 2.795593 2.415278 1.408717 7 C 2.583432 3.834555 4.322779 3.813123 2.556557 8 Si 4.142960 5.204638 5.359025 4.501555 3.195768 9 C 5.222467 6.089493 5.912254 4.766563 3.553242 10 C 5.589470 6.786723 7.118247 6.353380 5.046309 11 C 4.305365 5.062428 5.054665 4.268810 3.310520 12 Si 3.247675 4.606605 5.509044 5.371230 4.288163 13 C 5.037434 6.403143 7.217924 6.901303 5.676485 14 C 3.274838 4.434443 5.569648 5.791346 4.995614 15 C 3.733468 4.905671 5.848615 5.860185 4.946133 16 C 3.739191 2.470101 1.495566 2.457323 3.723729 17 H 1.062813 2.084871 3.301119 3.775100 3.355886 18 H 2.130356 1.068790 2.057730 3.269325 3.777706 19 H 3.782488 3.266534 2.062082 1.069439 2.129912 20 H 3.353404 3.773035 3.305606 2.084133 1.064905 21 H 3.125738 4.285855 4.682442 4.091824 2.855082 22 H 6.160769 6.998003 6.757754 5.568966 4.430357 23 H 5.074268 5.733013 5.344410 4.097102 3.054704 24 H 5.580388 6.527044 6.442425 5.352034 4.113756 25 H 6.407376 7.519461 7.714839 6.846089 5.586183 26 H 6.028872 7.285346 7.660850 6.890030 5.539073 27 H 5.626124 6.853339 7.337460 6.736246 5.483394 28 H 5.393390 6.118191 6.028330 5.169438 4.258276 29 H 4.124259 4.902710 5.108246 4.587721 3.733952 30 H 4.092665 4.586294 4.335739 3.474857 2.751705 31 H 5.566511 6.905073 7.839501 7.659171 6.503511 32 H 5.684423 7.046653 7.810011 7.420461 6.157246 33 H 5.298119 6.636831 7.322028 6.869275 5.600003 34 H 4.358984 5.497318 6.650561 6.868741 6.033215 35 H 3.213008 4.266131 5.301835 5.494235 4.756951 36 H 3.064158 4.030782 5.291634 5.747883 5.156234 37 H 3.196021 4.182351 5.154509 5.337213 4.632133 38 H 4.356091 5.495437 6.266533 6.100044 5.114664 39 H 4.553628 5.684489 6.733328 6.854708 5.980226 40 H 4.365251 3.190947 2.109381 2.710191 4.011189 41 H 3.908243 2.541947 2.106509 3.328589 4.465369 42 H 4.306383 3.117506 2.110522 2.782955 4.059662 6 7 8 9 10 6 C 0.000000 7 C 1.530571 0.000000 8 Si 2.878369 1.967109 0.000000 9 C 3.824909 3.148834 1.890422 0.000000 10 C 4.497924 3.240775 1.880316 2.997228 0.000000 11 C 3.287581 3.141655 1.886838 3.120610 3.023372 12 Si 2.961954 1.941167 3.244374 4.750576 3.566801 13 C 4.516898 3.121180 3.785398 4.980103 3.265638 14 C 3.632947 3.172859 4.929276 6.201298 5.427355 15 C 3.703581 3.126996 3.800165 5.636548 3.896763 16 C 4.291086 5.817652 6.783389 7.220175 8.563036 17 H 2.151130 2.822931 4.532740 5.807743 5.699719 18 H 3.387298 4.710226 6.166048 7.134676 7.656381 19 H 3.395699 4.684283 5.095939 5.046206 6.971760 20 H 2.156359 2.766378 2.822336 2.692585 4.689608 21 H 2.106743 1.095356 2.486590 3.037769 3.649233 22 H 4.770013 4.087899 2.468582 1.088617 3.096590 23 H 3.702483 3.446696 2.560557 1.085806 3.994026 24 H 4.225693 3.334161 2.490526 1.088818 3.224035 25 H 5.251974 4.137449 2.430326 3.123871 1.089485 26 H 4.938508 3.514754 2.513351 3.200587 1.084706 27 H 4.738033 3.523555 2.526736 3.984952 1.084413 28 H 4.350511 4.078733 2.463801 3.352545 3.096284 29 H 3.400435 3.307570 2.498290 4.065337 3.307883 30 H 3.125373 3.447335 2.536945 3.346621 3.998697 31 H 5.263091 3.986337 4.852771 6.026060 4.304607 32 H 5.071002 3.643899 3.781010 5.053876 2.755539 33 H 4.599151 3.135248 3.714773 4.509704 3.290066 34 H 4.672632 4.024273 5.633736 6.897958 5.824376 35 H 3.530498 3.203978 5.098347 6.084111 5.806886 36 H 3.805289 3.721723 5.479090 6.858884 6.096106 37 H 3.450615 3.350478 4.152513 5.963287 4.621172 38 H 4.052290 3.363327 3.424879 5.306270 3.249899 39 H 4.688127 4.072247 4.785205 6.603811 4.603417 40 H 4.748356 6.259341 6.947076 7.349641 8.730709 41 H 4.756716 6.265883 7.389919 8.013097 9.088544 42 H 4.750630 6.228964 7.238762 7.440328 9.062706 11 12 13 14 15 11 C 0.000000 12 Si 4.248243 0.000000 13 C 5.198550 1.886704 0.000000 14 C 5.871159 1.901634 3.009264 0.000000 15 C 4.007716 1.882752 3.129174 3.083135 0.000000 16 C 6.308459 6.954797 8.690397 6.861547 7.188004 17 H 4.814977 2.786944 4.612297 2.443171 3.213645 18 H 5.970084 5.172631 6.999915 4.688258 5.327263 19 H 4.748800 6.353312 7.800927 6.830910 6.833295 20 H 3.090134 4.670564 5.785171 5.613951 5.410134 21 H 3.972329 2.483910 3.203906 3.346946 4.036010 22 H 3.329233 5.549496 5.622326 7.128013 6.236997 23 H 3.398987 5.268733 5.752593 6.531518 6.167604 24 H 4.059010 4.777678 4.696910 6.096502 5.949744 25 H 3.145360 4.627104 4.314135 6.499729 4.771067 26 H 3.997720 3.693267 2.876859 5.413480 4.396772 27 H 3.263280 3.321505 3.054194 5.197149 3.224892 28 H 1.088305 5.096530 5.793651 6.820213 4.754026 29 H 1.088042 3.964462 5.074658 5.544371 3.280064 30 H 1.085067 4.814194 5.963486 6.228192 4.658443 31 H 6.205738 2.462610 1.087218 2.929973 3.578771 32 H 5.059257 2.521186 1.082901 3.918641 3.189060 33 H 5.388509 2.513395 1.088199 3.496549 4.027764 34 H 6.677220 2.471890 2.935487 1.087394 3.536183 35 H 6.182134 2.527543 3.486414 1.088278 3.989055 36 H 6.114518 2.549663 3.927624 1.087177 3.130423 37 H 3.989529 2.506832 4.078794 3.326090 1.088426 38 H 3.431989 2.509056 3.377074 4.046565 1.086543 39 H 5.034597 2.474938 3.326245 3.248422 1.088219 40 H 6.210258 7.479083 9.213237 7.597858 7.538316 41 H 6.896770 7.141921 8.944638 6.838847 7.253940 42 H 6.952366 7.472352 9.118939 7.281479 7.925093 16 17 18 19 20 16 C 0.000000 17 H 4.554881 0.000000 18 H 2.618067 2.417598 0.000000 19 H 2.588536 4.842502 4.114768 0.000000 20 H 4.541351 4.270992 4.840261 2.425895 0.000000 21 H 6.138633 3.380855 5.161039 4.878044 2.900092 22 H 8.012536 6.743387 8.045796 5.737574 3.517133 23 H 6.542068 5.815886 6.799003 4.209242 2.043114 24 H 7.775677 6.068888 7.545546 5.676013 3.329621 25 H 9.107418 6.610881 8.424248 7.341374 5.087426 26 H 9.132928 6.071842 8.147507 7.518904 5.150810 27 H 8.777036 5.574646 7.625004 7.444210 5.305559 28 H 7.210539 5.887875 7.020781 5.508709 3.866470 29 H 6.345405 4.461068 5.683318 5.201146 3.795945 30 H 5.475247 4.795507 5.520319 3.821974 2.549042 31 H 9.274653 4.972965 7.375872 8.602034 6.704248 32 H 9.291387 5.304457 7.673340 8.281567 6.171831 33 H 8.798687 5.023863 7.317471 7.694527 5.567598 34 H 7.922158 3.492010 5.681049 7.902028 6.589457 35 H 6.556564 2.583535 4.559053 6.488637 5.360321 36 H 6.464032 2.045200 4.068436 6.811797 5.925211 37 H 6.396769 2.703056 4.509190 6.317153 5.251159 38 H 7.613615 4.041529 6.023338 6.986233 5.409677 39 H 8.023008 3.852125 5.959171 7.851242 6.471908 40 H 1.078999 5.226680 3.410590 2.559742 4.700128 41 H 1.077661 4.523638 2.232307 3.624259 5.382192 42 H 1.079400 5.136669 3.286239 2.691170 4.767808 21 22 23 24 25 21 H 0.000000 22 H 4.073627 0.000000 23 H 3.280611 1.745343 0.000000 24 H 2.893592 1.748703 1.751054 0.000000 25 H 4.532955 2.834963 4.119565 3.481101 0.000000 26 H 3.630027 3.354888 4.253721 3.051502 1.748141 27 H 4.118115 4.119396 4.918131 4.246063 1.746401 28 H 4.824733 3.197459 3.721383 4.329975 2.834863 29 H 4.306297 4.330052 4.390808 4.908646 3.564486 30 H 4.206800 3.626214 3.268323 4.352363 4.110241 31 H 4.003087 6.688020 6.766769 5.677772 5.328195 32 H 3.883987 5.508028 5.947625 4.857562 3.704278 33 H 2.868757 5.176108 5.280957 4.019952 4.284740 34 H 4.107154 7.780200 7.329890 6.687483 6.909737 35 H 3.063853 7.087139 6.294200 5.879722 6.867632 36 H 4.074939 7.781363 7.103933 6.881978 7.134554 37 H 4.338436 6.600331 6.329514 6.395087 5.424177 38 H 4.320987 5.739167 5.927916 5.718310 3.978613 39 H 4.876315 7.180696 7.188231 6.835518 5.472398 40 H 6.669853 8.029276 6.636954 8.022883 9.164102 41 H 6.641490 8.834382 7.415287 8.543507 9.695990 42 H 6.371385 8.261062 6.670831 7.904036 9.611480 26 27 28 29 30 26 H 0.000000 27 H 1.758109 0.000000 28 H 4.112803 3.374490 0.000000 29 H 4.321367 3.185031 1.749392 0.000000 30 H 4.899877 4.314678 1.748371 1.754327 0.000000 31 H 3.862622 3.986397 6.824973 5.991593 6.950849 32 H 2.391862 2.345422 5.480487 4.899028 5.959222 33 H 2.642497 3.421603 5.950679 5.478956 6.092693 34 H 5.672121 5.508279 7.559886 6.318755 7.137548 35 H 5.706726 5.766325 7.162491 6.017596 6.418407 36 H 6.227989 5.773495 7.104458 5.651398 6.378652 37 H 5.233731 4.040096 4.827716 3.155054 4.428367 38 H 3.917108 2.454086 3.994689 2.665233 4.244548 39 H 4.983204 3.791975 5.705755 4.257271 5.719579 40 H 9.391230 8.950560 7.009091 6.267368 5.281053 41 H 9.660639 9.193174 7.835603 6.779852 6.141802 42 H 9.547144 9.371189 7.843878 7.109373 6.103897 31 32 33 34 35 31 H 0.000000 32 H 1.745965 0.000000 33 H 1.747683 1.753249 0.000000 34 H 2.465349 3.828822 3.486312 0.000000 35 H 3.461965 4.504372 3.657478 1.747047 0.000000 36 H 3.833692 4.723312 4.520627 1.737908 1.760936 37 H 4.511189 4.240161 4.899751 3.963080 4.158336 38 H 4.001014 3.112424 4.214502 4.471984 4.884763 39 H 3.469045 3.323297 4.359497 3.394851 4.289471 40 H 9.870570 9.717816 9.341025 8.672146 7.377262 41 H 9.431824 9.571996 9.148169 7.858302 6.589773 42 H 9.691543 9.784988 9.114540 8.325794 6.824960 36 37 38 39 40 36 H 0.000000 37 H 3.052508 0.000000 38 H 4.192338 1.753336 0.000000 39 H 3.211802 1.751254 1.750458 0.000000 40 H 7.205745 6.715202 7.835304 8.412942 0.000000 41 H 6.289022 6.383442 7.777471 7.983888 1.761989 42 H 6.966602 7.209292 8.375536 8.770131 1.774657 41 42 41 H 0.000000 42 H 1.765129 0.000000 Interatomic angles: C1-C2-N3=121.574 C2-N3-C4=119.2802 N3-C4-C5=121.3391 C2-C1-C6=121.2488 C1-C6-C7=123.6418 C6-C7-Si8=110.1351 C7-Si8-C9=109.4127 C7-Si8-C10=114.7538 C9-Si8-C10=105.2847 C7-Si8-C11=109.1924 C9-Si8-C11=111.4119 C10-Si8-C11=106.7507 C6-C7-Si12=116.6186 Si8-C7-Si12=112.2223 C7-Si12-C13=109.2422 C7-Si12-C14=111.3074 C13-Si12-C14=105.187 C7-Si12-C15=109.7103 C13-Si12-C15=112.2261 C14-Si12-C15=109.1142 C2-N3-C16=121.1424 C4-N3-C16=119.5665 C2-C1-H17=117.5804 C6-C1-H17=121.1683 C1-C2-H18=121.441 N3-C2-H18=116.9824 N3-C4-H19=116.7049 C5-C4-H19=121.9542 C4-C5-H20=117.9226 C6-C7-H21=105.4974 Si8-C7-H21=104.9788 Si12-C7-H21=106.417 Si8-C9-H22=108.928 Si8-C9-H23=116.0645 H22-C9-H23=106.7714 Si8-C9-H24=110.527 H22-C9-H24=106.8547 H23-C9-H24=107.2632 Si8-C10-H25=106.7957 Si8-C10-H26=113.1663 H25-C10-H26=107.0354 Si8-C10-H27=114.2178 H25-C10-H27=106.9021 H26-C10-H27=108.2931 Si8-C11-H28=108.8329 Si8-C11-H29=111.3896 H28-C11-H29=106.993 Si8-C11-H30=114.508 H28-C11-H30=107.1145 H29-C11-H30=107.6638 Si12-C13-H31=108.8096 Si12-C13-H32=113.4186 H31-C13-H32=107.1331 Si12-C13-H33=112.5293 H31-C13-H33=106.9078 H32-C13-H33=107.7122 Si12-C14-H34=108.4904 Si12-C14-H35=112.5597 H34-C14-H35=106.8335 Si12-C14-H36=114.3163 H34-C14-H36=106.1067 H35-C14-H36=108.0857 Si12-C15-H37=112.2938 Si12-C15-H38=112.5657 H37-C15-H38=107.4415 Si12-C15-H39=109.9234 H37-C15-H39=107.1368 H38-C15-H39=107.2006 N3-C16-H40=108.9584 N3-C16-H41=108.8096 H40-C16-H41=109.5709 N3-C16-H42=109.0252 H40-C16-H42=110.6132 H41-C16-H42=109.8304 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.612479 1.217879 0.040813 2 6 0 2.970502 1.206459 0.203932 3 7 0 3.690065 0.093044 0.014885 4 6 0 3.064374 -1.040665 -0.355430 5 6 0 1.714637 -1.081216 -0.525135 6 6 0 0.913253 0.056542 -0.306563 7 6 0 -0.587211 0.028165 -0.607311 8 14 0 -1.377506 -1.649883 0.047751 9 6 0 -1.187515 -2.990787 -1.271178 10 6 0 -3.221428 -1.564609 0.405899 11 6 0 -0.532644 -2.145350 1.660475 12 14 0 -1.612799 1.584029 -0.063636 13 6 0 -3.349026 1.470245 -0.793173 14 6 0 -0.874889 3.183186 -0.780853 15 6 0 -1.636211 1.704327 1.815122 16 6 0 5.176271 0.094928 0.181927 17 1 0 1.105878 2.139096 0.196654 18 1 0 3.506407 2.089302 0.479079 19 1 0 3.681029 -1.899592 -0.515684 20 1 0 1.278883 -2.000862 -0.838809 21 1 0 -0.665996 -0.028764 -1.698346 22 1 0 -1.681727 -3.897515 -0.926669 23 1 0 -0.169187 -3.267032 -1.527447 24 1 0 -1.683117 -2.692064 -2.193494 25 1 0 -3.519159 -2.550752 0.760662 26 1 0 -3.817667 -1.350243 -0.474517 27 1 0 -3.491740 -0.855882 1.180875 28 1 0 -1.050918 -3.006172 2.078548 29 1 0 -0.590840 -1.349221 2.399817 30 1 0 0.511455 -2.421339 1.555323 31 1 0 -3.709735 2.475216 -0.998030 32 1 0 -4.065372 1.003475 -0.128607 33 1 0 -3.370247 0.927973 -1.736395 34 1 0 -1.685744 3.882563 -0.970093 35 1 0 -0.370600 3.020636 -1.731442 36 1 0 -0.184095 3.695164 -0.115545 37 1 0 -0.636780 1.801198 2.235153 38 1 0 -2.103656 0.841911 2.282357 39 1 0 -2.200120 2.582474 2.123481 40 1 0 5.451975 -0.683630 0.876244 41 1 0 5.480750 1.051838 0.573041 42 1 0 5.638582 -0.071754 -0.779109 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5680190 0.3057347 0.2298362 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1423.9449947211 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -1133.65824905 A.U. after 9 cycles Convg = 0.8305D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000529237 -0.008297554 -0.000618138 2 6 -0.000003243 -0.000099110 0.000014585 3 7 -0.000029101 0.000097951 -0.000004853 4 6 -0.000007495 0.000008971 0.000010032 5 6 -0.000010620 -0.000070226 -0.000000322 6 6 0.000774223 0.016056606 0.001189903 7 6 0.000966172 -0.013109988 -0.000791754 8 14 -0.000029845 0.000029196 -0.000041265 9 6 0.000001548 -0.000030950 -0.000019520 10 6 -0.000002396 0.000024764 -0.000021693 11 6 -0.000026116 0.000026013 0.000047056 12 14 -0.001128316 0.005451384 0.000297360 13 6 0.000066827 0.000037632 0.000031450 14 6 0.000024089 0.000059566 -0.000000419 15 6 0.000091726 -0.000101498 -0.000185444 16 6 0.000016389 -0.000015043 0.000001760 17 1 -0.000040370 0.000027816 -0.000042732 18 1 0.000002983 0.000009811 -0.000001591 19 1 0.000001931 -0.000009404 0.000005267 20 1 -0.000059542 -0.000076920 0.000070826 21 1 0.000031606 0.000008073 0.000020043 22 1 0.000014395 0.000010218 -0.000009487 23 1 0.000008792 0.000004381 -0.000018224 24 1 -0.000025449 0.000009714 0.000023290 25 1 -0.000001071 0.000010194 -0.000014988 26 1 0.000020585 0.000010770 0.000012982 27 1 -0.000046671 -0.000022504 0.000005211 28 1 -0.000011066 -0.000004307 -0.000009651 29 1 -0.000016425 0.000013676 0.000016001 30 1 0.000019996 0.000008834 0.000012093 31 1 -0.000007799 -0.000043688 -0.000029052 32 1 0.000093302 -0.000014125 0.000002849 33 1 -0.000060214 0.000070667 0.000017336 34 1 -0.000003887 0.000026548 0.000012273 35 1 -0.000013844 -0.000000661 -0.000023414 36 1 -0.000000481 -0.000089210 0.000022804 37 1 -0.000000262 0.000036302 -0.000002885 38 1 -0.000093148 -0.000053411 0.000023741 39 1 0.000007916 0.000009990 0.000001212 40 1 -0.000027496 -0.000026832 0.000007286 41 1 0.000009332 0.000017931 -0.000005305 42 1 0.000022282 -0.000001575 -0.000004623 ------------------------------------------------------------------- Cartesian Forces: Max 0.016056606 RMS 0.002058716 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000093( 1) 3 N 2 -0.000030( 2) 1 0.000246( 42) 4 C 3 -0.000109( 3) 2 0.000007( 43) 1 -0.000780( 82) 0 5 C 4 -0.000073( 4) 3 -0.000103( 44) 2 -0.000312( 83) 0 6 C 1 0.000108( 5) 2 0.000503( 45) 3 -0.000850( 84) 0 7 C 6 0.000085( 6) 1 -0.000597( 46) 2 -0.000450( 85) 0 8 Si 7 -0.000115( 7) 6 0.000320( 47) 1 0.000153( 86) 0 9 C 8 -0.000005( 8) 7 -0.000004( 48) 6 -0.000090( 87) 0 10 C 8 0.000014( 9) 7 -0.000185( 49) 6 0.000063( 88) 0 11 C 8 -0.000003( 10) 7 -0.000288( 50) 6 -0.000172( 89) 0 12 Si 7 0.000039( 11) 6 0.001250( 51) 1 0.017626( 90) 0 13 C 12 0.000003( 12) 7 -0.000434( 52) 6 -0.000244( 91) 0 14 C 12 -0.000003( 13) 7 -0.000038( 53) 6 -0.000186( 92) 0 15 C 12 0.000084( 14) 7 0.000345( 54) 6 -0.000329( 93) 0 16 C 3 -0.000001( 15) 2 0.000047( 55) 1 -0.000024( 94) 0 17 H 1 0.000056( 16) 2 0.000038( 56) 3 0.000049( 95) 0 18 H 2 -0.000003( 17) 1 0.000000( 57) 6 -0.000017( 96) 0 19 H 4 0.000004( 18) 3 -0.000007( 58) 2 0.000017( 97) 0 20 H 5 -0.000087( 19) 4 -0.000073( 59) 3 0.000134( 98) 0 21 H 7 0.000013( 20) 6 -0.000046( 60) 1 0.000057( 99) 0 22 H 9 0.000009( 21) 8 0.000032( 61) 7 0.000018( 100) 0 23 H 9 -0.000012( 22) 8 0.000034( 62) 7 -0.000001( 101) 0 24 H 9 -0.000003( 23) 8 -0.000033( 63) 7 0.000061( 102) 0 25 H 10 -0.000003( 24) 8 0.000027( 64) 7 -0.000024( 103) 0 26 H 10 0.000000( 25) 8 -0.000039( 65) 7 0.000035( 104) 0 27 H 10 0.000050( 26) 8 -0.000031( 66) 7 0.000010( 105) 0 28 H 11 -0.000001( 27) 8 -0.000005( 67) 7 -0.000029( 106) 0 29 H 11 0.000008( 28) 8 -0.000014( 68) 7 -0.000047( 107) 0 30 H 11 0.000019( 29) 8 -0.000016( 69) 7 -0.000028( 108) 0 31 H 13 0.000001( 30) 12 0.000034( 70) 7 -0.000098( 109) 0 32 H 13 0.000033( 31) 12 -0.000016( 71) 7 -0.000165( 110) 0 33 H 13 0.000007( 32) 12 -0.000021( 72) 7 -0.000178( 111) 0 34 H 14 -0.000001( 33) 12 0.000051( 73) 7 -0.000032( 112) 0 35 H 14 -0.000014( 34) 12 0.000016( 74) 7 0.000042( 113) 0 36 H 14 0.000052( 35) 12 -0.000153( 75) 7 -0.000026( 114) 0 37 H 15 -0.000012( 36) 12 -0.000067( 76) 7 0.000021( 115) 0 38 H 15 -0.000035( 37) 12 0.000210( 77) 7 -0.000036( 116) 0 39 H 15 -0.000009( 38) 12 -0.000019( 78) 7 0.000001( 117) 0 40 H 16 0.000008( 39) 3 0.000010( 79) 2 -0.000073( 118) 0 41 H 16 -0.000012( 40) 3 -0.000003( 80) 2 -0.000032( 119) 0 42 H 16 0.000005( 41) 3 -0.000014( 81) 2 -0.000041( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.017625508 RMS 0.001621796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 71 out of a maximum of 130 on scan point 19 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 63 65 64 66 67 68 69 70 71 Trust test= 1.62D+00 RLast= 3.39D-02 DXMaxT set to 1.02D-01 Eigenvalues --- 0.00049 0.00083 0.00376 0.00538 0.00660 Eigenvalues --- 0.00861 0.01624 0.02987 0.03654 0.04196 Eigenvalues --- 0.06060 0.07503 0.07797 0.07874 0.07979 Eigenvalues --- 0.08247 0.08290 0.08385 0.08474 0.08894 Eigenvalues --- 0.09046 0.09327 0.09541 0.09712 0.10071 Eigenvalues --- 0.10608 0.11834 0.13190 0.14073 0.15912 Eigenvalues --- 0.17168 0.17805 0.18318 0.18510 0.18758 Eigenvalues --- 0.18960 0.19596 0.19839 0.20034 0.20181 Eigenvalues --- 0.20676 0.21776 0.22055 0.22693 0.23270 Eigenvalues --- 0.23590 0.24508 0.26883 0.28438 0.29509 Eigenvalues --- 0.30032 0.30206 0.30379 0.30758 0.31230 Eigenvalues --- 0.31716 0.31761 0.31994 0.32490 0.32662 Eigenvalues --- 0.33140 0.33331 0.33396 0.33727 0.33928 Eigenvalues --- 0.34148 0.34267 0.34743 0.35120 0.35181 Eigenvalues --- 0.35651 0.36405 0.36620 0.37424 0.37623 Eigenvalues --- 0.38171 0.38387 0.38414 0.38427 0.38462 Eigenvalues --- 0.38499 0.38527 0.38549 0.38624 0.38641 Eigenvalues --- 0.38700 0.38850 0.39141 0.39290 0.39369 Eigenvalues --- 0.39555 0.40020 0.40228 0.40625 0.40823 Eigenvalues --- 0.41174 0.41253 0.41300 0.41316 0.41613 Eigenvalues --- 0.43231 0.44582 0.46452 0.47277 0.49133 Eigenvalues --- 0.51378 0.51790 0.54025 0.56297 0.58111 Eigenvalues --- 0.61627 0.68886 0.74355 0.79373 0.83991 Eigenvalues --- 1.16303 2.15468 3.50419 24.157701000.00000 RFO step: Lambda=-3.29426376D-05. Quartic linear search produced a step of 1.72918. Maximum step size ( 0.102) exceeded in Quadratic search. -- Step size scaled by 0.984 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.58483 0.00009 -0.00052 0.00029 -0.00022 2.58461 r2 2.53054 -0.00003 0.00065 -0.00049 0.00016 2.53070 r3 2.54512 -0.00011 -0.00058 0.00030 -0.00028 2.54484 r4 2.57186 -0.00007 0.00047 -0.00023 0.00024 2.57210 r5 2.64446 0.00011 0.00045 -0.00033 0.00012 2.64458 r6 2.89236 0.00009 -0.00017 0.00053 0.00035 2.89271 r7 3.71730 -0.00011 0.00034 -0.00048 -0.00014 3.71716 r8 3.57238 0.00000 0.00024 -0.00001 0.00022 3.57260 r9 3.55328 0.00001 -0.00006 0.00027 0.00020 3.55348 r10 3.56561 0.00000 0.00020 -0.00022 -0.00002 3.56559 r11 3.66827 0.00004 0.00059 0.00091 0.00150 3.66978 r12 3.56535 0.00000 -0.00051 -0.00088 -0.00138 3.56397 r13 3.59357 0.00000 -0.00042 -0.00065 -0.00108 3.59249 r14 3.55788 0.00008 0.00011 -0.00001 0.00010 3.55798 r15 2.82621 0.00000 0.00004 -0.00004 -0.00001 2.82620 r16 2.00842 0.00006 -0.00005 -0.00027 -0.00031 2.00811 r17 2.01972 0.00000 0.00014 -0.00015 -0.00001 2.01971 r18 2.02095 0.00000 -0.00016 0.00017 0.00001 2.02096 r19 2.01238 -0.00009 -0.00001 -0.00036 -0.00037 2.01201 r20 2.06992 0.00001 -0.00001 0.00066 0.00065 2.07057 r21 2.05719 0.00001 -0.00003 -0.00001 -0.00004 2.05715 r22 2.05188 -0.00001 0.00009 -0.00005 0.00004 2.05191 r23 2.05757 0.00000 -0.00003 0.00003 0.00001 2.05757 r24 2.05883 0.00000 0.00001 -0.00010 -0.00008 2.05874 r25 2.04980 0.00000 -0.00004 0.00042 0.00038 2.05018 r26 2.04924 0.00005 0.00014 -0.00044 -0.00030 2.04894 r27 2.05660 0.00000 -0.00003 -0.00008 -0.00011 2.05649 r28 2.05610 0.00001 0.00012 -0.00020 -0.00008 2.05602 r29 2.05048 0.00002 -0.00016 0.00052 0.00036 2.05084 r30 2.05455 0.00000 0.00019 0.00020 0.00039 2.05494 r31 2.04639 0.00003 -0.00049 -0.00079 -0.00128 2.04511 r32 2.05640 0.00001 0.00032 0.00044 0.00076 2.05716 r33 2.05488 0.00000 0.00021 0.00005 0.00026 2.05513 r34 2.05655 -0.00001 0.00000 0.00008 0.00008 2.05662 r35 2.05447 0.00005 -0.00022 -0.00006 -0.00028 2.05419 r36 2.05683 -0.00001 0.00017 -0.00003 0.00013 2.05696 r37 2.05327 -0.00004 -0.00020 -0.00009 -0.00029 2.05297 r38 2.05644 -0.00001 -0.00002 -0.00004 -0.00006 2.05637 r39 2.03901 0.00001 -0.00008 0.00012 0.00005 2.03906 r40 2.03649 -0.00001 0.00019 -0.00020 -0.00001 2.03648 r41 2.03977 0.00001 -0.00012 0.00007 -0.00005 2.03972 a1 2.12187 0.00025 -0.00008 -0.00004 -0.00011 2.12175 a2 2.08183 0.00001 -0.00009 -0.00001 -0.00010 2.08173 a3 2.11777 -0.00010 0.00015 0.00008 0.00024 2.11800 a4 2.11619 0.00050 0.00009 0.00010 0.00019 2.11638 a5 2.15796 -0.00060 -0.00100 -0.00003 -0.00103 2.15693 a6 1.92222 0.00032 -0.00070 0.00167 0.00097 1.92319 a7 1.90961 0.00000 -0.00140 0.00310 0.00170 1.91131 a8 2.00283 -0.00019 0.00036 -0.00020 0.00016 2.00299 a9 1.90577 -0.00029 0.00107 -0.00371 -0.00263 1.90313 a10 2.03538 0.00125 0.00185 0.00254 0.00440 2.03978 a11 1.90664 -0.00043 -0.00015 -0.00109 -0.00124 1.90540 a12 1.94268 -0.00004 0.00254 0.00210 0.00464 1.94732 a13 1.91481 0.00035 -0.00010 0.00102 0.00091 1.91572 a14 2.11433 0.00005 -0.00254 0.00266 0.00012 2.11445 a15 2.05216 0.00004 0.00038 -0.00023 0.00016 2.05232 a16 2.11955 0.00000 0.00039 -0.00024 0.00014 2.11969 a17 2.03688 -0.00001 0.00042 -0.00040 0.00001 2.03690 a18 2.05814 -0.00007 -0.00038 -0.00017 -0.00055 2.05759 a19 1.84128 -0.00005 0.00000 -0.00238 -0.00238 1.83890 a20 1.90115 0.00003 0.00052 -0.00102 -0.00051 1.90064 a21 2.02571 0.00003 -0.00053 0.00020 -0.00033 2.02537 a22 1.92906 -0.00003 0.00005 0.00078 0.00083 1.92989 a23 1.86394 0.00003 -0.00010 -0.00001 -0.00011 1.86383 a24 1.97513 -0.00004 -0.00061 -0.00176 -0.00237 1.97276 a25 1.99348 -0.00003 0.00023 0.00167 0.00190 1.99538 a26 1.89949 0.00000 -0.00036 0.00153 0.00118 1.90067 a27 1.94412 -0.00001 0.00001 0.00105 0.00107 1.94518 a28 1.99854 -0.00002 0.00039 -0.00262 -0.00223 1.99631 a29 1.89909 0.00003 -0.00154 -0.00071 -0.00225 1.89684 a30 1.97953 -0.00002 0.00214 0.00393 0.00607 1.98560 a31 1.96401 -0.00002 -0.00091 -0.00306 -0.00397 1.96004 a32 1.89351 0.00005 -0.00137 -0.00180 -0.00317 1.89034 a33 1.96454 0.00002 -0.00016 -0.00042 -0.00059 1.96395 a34 1.99520 -0.00015 0.00157 0.00195 0.00352 1.99872 a35 1.95990 -0.00007 -0.00161 -0.00100 -0.00260 1.95729 a36 1.96464 0.00021 0.00169 0.00094 0.00263 1.96728 a37 1.91853 -0.00002 -0.00008 0.00006 -0.00003 1.91850 a38 1.90168 0.00001 -0.00002 0.00016 0.00014 1.90182 a39 1.89909 0.00000 0.00022 -0.00027 -0.00005 1.89904 a40 1.90285 -0.00001 -0.00015 0.00008 -0.00007 1.90278 d1 0.00970 -0.00078 -0.00006 -0.00028 -0.00034 0.00935 d2 -0.01431 -0.00031 0.00027 0.00035 0.00062 -0.01369 d3 0.02173 -0.00085 -0.00051 -0.00042 -0.00093 0.02080 d4 3.22628 -0.00045 -0.00006 -0.00398 -0.00404 3.22224 d6 4.78325 -0.00009 -0.00198 0.01425 0.01227 4.79552 d7 2.72285 0.00006 -0.00193 0.01672 0.01479 2.73764 d8 0.63244 -0.00017 -0.00155 0.01342 0.01187 0.64431 d10 2.96938 -0.00024 -0.00638 -0.00545 -0.01183 2.95755 d11 0.94968 -0.00019 -0.00485 -0.00303 -0.00789 0.94180 d12 5.12330 -0.00033 -0.00514 -0.00321 -0.00835 5.11495 d13 3.13026 -0.00002 -0.00007 0.00111 0.00105 3.13131 d14 3.15327 0.00005 0.00040 0.00009 0.00049 3.15377 d15 3.15279 -0.00002 -0.00057 -0.00041 -0.00098 3.15181 d16 3.11897 0.00002 0.00044 0.00075 0.00119 3.12017 d17 3.11938 0.00013 0.00056 0.00023 0.00079 3.12016 d18 8.07810 0.00006 0.00177 -0.00489 -0.00312 8.07498 d19 3.20275 0.00002 0.00624 0.00874 0.01498 3.21773 d20 1.09988 0.00000 0.00592 0.01011 0.01603 1.11591 d21 5.24670 0.00006 0.00646 0.00853 0.01499 5.26169 d22 3.14560 -0.00002 0.00295 -0.00369 -0.00075 3.14485 d23 1.09453 0.00003 0.00343 -0.00242 0.00101 1.09554 d24 5.20428 0.00001 0.00316 -0.00262 0.00055 5.20483 d25 3.02578 -0.00003 -0.00665 -0.01574 -0.02239 3.00339 d26 0.97110 -0.00005 -0.00643 -0.01769 -0.02412 0.94698 d27 5.11696 -0.00003 -0.00695 -0.01625 -0.02320 5.09376 d28 3.70174 -0.00010 -0.02356 -0.04896 -0.07252 3.62922 d29 1.62266 -0.00017 -0.02350 -0.05064 -0.07414 1.54852 d30 5.76627 -0.00018 -0.02525 -0.05175 -0.07700 5.68927 d31 2.57503 -0.00003 0.01853 0.01494 0.03347 2.60850 d32 0.51541 0.00004 0.01965 0.01629 0.03594 0.55136 d33 4.63751 -0.00003 0.01802 0.01455 0.03258 4.67008 d34 1.04966 0.00002 -0.00162 0.00116 -0.00046 1.04920 d35 -1.06938 -0.00004 -0.00169 0.00075 -0.00093 -1.07031 d36 3.12950 0.00000 -0.00282 0.00009 -0.00274 3.12676 d37 -4.08010 -0.00007 -0.00739 -0.00208 -0.00948 -4.08957 d38 0.11886 -0.00003 -0.00799 -0.00173 -0.00972 0.10913 d39 -1.97154 -0.00004 -0.00847 -0.00112 -0.00959 -1.98113 d5 10.04664 0.00015 0.00103 -0.01027 -0.00924 10.03740 d9 6.02139 0.01763 0.00000 0.00000 0.00000 6.02139 Item Value Threshold Converged? Maximum Force 0.001250 0.002500 YES RMS Force 0.000204 0.001667 YES Maximum Displacement 0.077000 0.010000 NO RMS Displacement 0.014099 0.006667 NO Predicted change in Energy=-2.587375D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.367715( 1) 3 3 N 2 1.339191( 2) 1 121.567( 42) 4 4 C 3 1.346670( 3) 2 119.275( 43) 1 0.536( 82) 0 5 5 C 4 1.361097( 4) 3 121.353( 44) 2 -0.784( 83) 0 6 6 C 1 1.399454( 5) 2 121.260( 45) 3 1.192( 84) 0 7 7 C 6 1.530758( 6) 1 123.583( 46) 2 184.621( 85) 0 8 8 Si 7 1.967036( 7) 6 110.191( 47) 1 575.100( 86) 0 9 9 C 8 1.890539( 8) 7 109.510( 48) 6 274.763( 87) 0 10 10 C 8 1.880423( 9) 7 114.763( 49) 6 156.855( 88) 0 11 11 C 8 1.886828( 10) 7 109.041( 50) 6 36.916( 89) 0 12 12 Si 7 1.941963( 11) 6 116.871( 51) 1 345.000( 90) 0 13 13 C 12 1.885972( 12) 7 109.171( 52) 6 169.455( 91) 0 14 14 C 12 1.901063( 13) 7 111.573( 53) 6 53.961( 92) 0 15 15 C 12 1.882804( 14) 7 109.763( 54) 6 293.065( 93) 0 16 16 C 3 1.495562( 15) 2 121.149( 55) 1 179.411( 94) 0 17 17 H 1 1.062647( 16) 2 117.589( 56) 3 180.698( 95) 0 18 18 H 2 1.068782( 17) 1 121.449( 57) 6 180.585( 96) 0 19 19 H 4 1.069446( 18) 3 116.706( 58) 2 178.772( 97) 0 20 20 H 5 1.064708( 19) 4 117.891( 59) 3 178.772( 98) 0 21 21 H 7 1.095700( 20) 6 105.361( 60) 1 462.663( 99) 0 22 22 H 9 1.088596( 21) 8 108.899( 61) 7 184.362(100) 0 23 23 H 9 1.085825( 22) 8 116.045( 62) 7 63.937(101) 0 24 24 H 9 1.088821( 23) 8 110.575( 63) 7 301.472(102) 0 25 25 H 10 1.089441( 24) 8 106.790( 64) 7 180.187(103) 0 26 26 H 10 1.084908( 25) 8 113.031( 65) 7 62.770(104) 0 27 27 H 10 1.084255( 26) 8 114.327( 66) 7 298.215(105) 0 28 28 H 11 1.088246( 27) 8 108.900( 67) 7 172.082(106) 0 29 29 H 11 1.088001( 28) 8 111.451( 68) 7 54.258(107) 0 30 30 H 11 1.085257( 29) 8 114.380( 69) 7 291.851(108) 0 31 31 H 13 1.087426( 30) 12 108.681( 70) 7 207.939(109) 0 32 32 H 13 1.082224( 31) 12 113.766( 71) 7 88.724(110) 0 33 33 H 13 1.088600( 32) 12 112.302( 72) 7 325.971(111) 0 34 34 H 14 1.087530( 33) 12 108.309( 73) 7 149.456(112) 0 35 35 H 14 1.088319( 34) 12 112.526( 74) 7 31.590(113) 0 36 36 H 14 1.087030( 35) 12 114.518( 75) 7 267.576(114) 0 37 37 H 15 1.088497( 36) 12 112.145( 76) 7 60.115(115) 0 38 38 H 15 1.086387( 37) 12 112.717( 77) 7 -61.324(116) 0 39 39 H 15 1.088186( 38) 12 109.922( 78) 7 179.150(117) 0 40 40 H 16 1.079024( 39) 3 108.967( 79) 2 -234.315(118) 0 41 41 H 16 1.077659( 40) 3 108.807( 80) 2 6.253(119) 0 42 42 H 16 1.079374( 41) 3 109.021( 81) 2 -113.510(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.367715 3 7 0 1.141024 0.000000 2.068783 4 6 0 2.317017 0.010989 1.412703 5 6 0 2.369244 0.006172 0.052617 6 6 0 1.196027 -0.024882 -0.726204 7 6 0 1.262349 0.076496 -2.252160 8 14 0 2.731439 -1.034156 -2.943143 9 6 0 4.345819 -0.051931 -2.887015 10 6 0 2.541819 -1.563587 -4.737506 11 6 0 2.847985 -2.610896 -1.913372 12 14 0 -0.396070 -0.202491 -3.223258 13 6 0 -0.146568 0.285079 -5.027951 14 6 0 -1.776170 0.943173 -2.593320 15 6 0 -0.951578 -1.991467 -3.033711 16 6 0 1.130145 0.013162 3.564248 17 1 0 -0.941743 0.011465 -0.492144 18 1 0 -0.911730 0.009651 1.925344 19 1 0 3.201996 0.031010 2.012808 20 1 0 3.328179 0.035590 -0.409098 21 1 0 1.570316 1.106982 -2.461477 22 1 0 5.136110 -0.646170 -3.342383 23 1 0 4.697109 0.231922 -1.899575 24 1 0 4.259023 0.860779 -3.474346 25 1 0 3.414800 -2.168073 -4.981189 26 1 0 2.532092 -0.726946 -5.428132 27 1 0 1.669131 -2.176799 -4.932427 28 1 0 3.563428 -3.284890 -2.380440 29 1 0 1.894641 -3.133945 -1.877316 30 1 0 3.176826 -2.454938 -0.890962 31 1 0 -1.101480 0.606286 -5.437175 32 1 0 0.211734 -0.522872 -5.652485 33 1 0 0.541980 1.120960 -5.138643 34 1 0 -2.442354 1.164303 -3.423995 35 1 0 -1.394575 1.896585 -2.233002 36 1 0 -2.399680 0.512174 -1.814148 37 1 0 -1.124798 -2.259235 -1.992980 38 1 0 -0.232576 -2.699001 -3.437034 39 1 0 -1.888699 -2.146953 -3.564538 40 1 0 1.718356 -0.815717 3.926545 41 1 0 0.113007 -0.089490 3.905189 42 1 0 1.539676 0.949772 3.910794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367715 0.000000 3 N 2.362583 1.339191 0.000000 4 C 2.713746 2.317480 1.346670 0.000000 5 C 2.369836 2.709767 2.360823 1.361097 0.000000 6 C 1.399454 2.411554 2.795639 2.415125 1.408533 7 C 2.582945 3.834432 4.323323 3.814163 2.557765 8 Si 4.146363 5.207085 5.358946 4.498607 3.191872 9 C 5.217632 6.082069 5.901977 4.754742 3.542832 10 C 5.599072 6.795540 7.122682 6.352551 5.043730 11 C 4.311472 5.068859 5.058464 4.268370 3.308074 12 Si 3.253808 4.612473 5.514468 5.375738 4.292070 13 C 5.038159 6.403694 7.218227 6.901189 5.676202 14 C 3.281716 4.442313 5.579856 5.802703 5.006336 15 C 3.751645 4.923818 5.863477 5.870616 4.954174 16 C 3.739153 2.470255 1.495562 2.457196 3.723837 17 H 1.062647 2.084727 3.300970 3.774648 3.355507 18 H 2.130327 1.068782 2.057782 3.269191 3.777818 19 H 3.782213 3.266479 2.061965 1.069446 2.129892 20 H 3.353417 3.772944 3.305270 2.083750 1.064708 21 H 3.122527 4.284158 4.683264 4.094880 2.858450 22 H 6.161873 6.998727 6.757142 5.566865 4.427993 23 H 5.071983 5.726413 5.333610 4.084708 3.046469 24 H 5.563389 6.505826 6.417877 5.326986 4.091588 25 H 6.416669 7.527947 7.718336 6.843632 5.582091 26 H 6.033619 7.288585 7.659455 6.883882 5.531961 27 H 5.643872 6.871408 7.350803 6.742912 5.486911 28 H 5.399539 6.126760 6.037726 5.177287 4.263442 29 H 4.115288 4.893005 5.095218 4.570912 3.716212 30 H 4.112512 4.606578 4.351012 3.482376 2.756737 31 H 5.580655 6.920070 7.857215 7.678629 6.522567 32 H 5.680564 7.042828 7.794546 7.391489 6.122330 33 H 5.287338 6.624423 7.318634 6.877713 5.615232 34 H 4.363993 5.502834 6.660842 6.882979 6.048105 35 H 3.244714 4.301980 5.341503 5.533765 4.792082 36 H 3.051544 4.018089 5.279779 5.736810 5.146211 37 H 3.215787 4.202807 5.170688 5.347774 4.639490 38 H 4.376288 5.515823 6.283741 6.112644 5.124948 39 H 4.569739 5.701202 6.747068 6.864232 5.987473 40 H 4.363015 3.188378 2.109499 2.713160 4.013287 41 H 3.907849 2.541566 2.106470 3.328699 4.465654 42 H 4.308942 3.120885 2.110449 2.779574 4.057597 6 7 8 9 10 6 C 0.000000 7 C 1.530758 0.000000 8 Si 2.879400 1.967036 0.000000 9 C 3.819820 3.150765 1.890539 0.000000 10 C 4.502145 3.240966 1.880423 2.993966 0.000000 11 C 3.290259 3.138646 1.886828 3.120863 3.027594 12 Si 2.966749 1.941963 3.248299 4.756179 3.574454 13 C 4.517042 3.119867 3.790743 4.987857 3.275569 14 C 3.641044 3.178068 4.934647 6.209286 5.433821 15 C 3.715407 3.128700 3.806476 5.643202 3.910221 16 C 4.291126 5.818255 6.782857 7.208577 8.567268 17 H 2.150853 2.821331 4.537950 5.804975 5.713063 18 H 3.387409 4.709844 6.169634 7.127721 7.667832 19 H 3.395471 4.685537 5.090919 5.032243 6.967447 20 H 2.156452 2.768792 2.814576 2.680172 4.680902 21 H 2.105322 1.095700 2.482878 3.037692 3.640888 22 H 4.770183 4.088625 2.468273 1.088596 3.085185 23 H 3.701395 3.456306 2.560439 1.085825 3.990361 24 H 4.209350 3.329999 2.491279 1.088821 3.228299 25 H 5.255580 4.137479 2.430305 3.119362 1.089441 26 H 4.938227 3.513483 2.511830 3.194139 1.084908 27 H 4.748357 3.525145 2.528119 3.982893 1.084255 28 H 4.355312 4.075578 2.464679 3.364636 3.092301 29 H 3.388126 3.293514 2.499066 4.065289 3.326493 30 H 3.139408 3.453439 2.535436 3.335448 3.999205 31 H 5.279220 4.001585 4.858242 6.050589 4.297850 32 H 5.048274 3.609050 3.735084 4.996025 2.711009 33 H 4.605469 3.153033 3.776040 4.573258 3.371507 34 H 4.682954 4.035015 5.642037 6.917143 5.831696 35 H 3.560013 3.220611 5.110532 6.097259 5.808659 36 H 3.794886 3.713776 5.476692 6.853540 6.105180 37 H 3.461688 3.349819 4.156224 5.966501 4.632541 38 H 4.066991 3.367805 3.435261 5.317066 3.267669 39 H 4.698389 4.073716 4.792716 6.611911 4.620137 40 H 4.748296 6.259424 6.947421 7.342446 8.735169 41 H 4.756775 6.265899 7.392444 8.003258 9.097707 42 H 4.750768 6.230693 7.234136 7.422132 9.061697 11 12 13 14 15 11 C 0.000000 12 Si 4.247365 0.000000 13 C 5.201405 1.885972 0.000000 14 C 5.871673 1.901063 3.002685 0.000000 15 C 4.009430 1.882804 3.131724 3.079935 0.000000 16 C 6.311971 6.960322 8.690789 6.872207 7.203136 17 H 4.822729 2.793299 4.613102 2.445257 3.235953 18 H 5.978166 5.178708 7.000689 4.694362 5.347736 19 H 4.745512 6.357436 7.800623 6.843288 6.841779 20 H 3.081772 4.673994 5.785319 5.625736 5.414229 21 H 3.969317 2.482278 3.195310 3.353086 4.035813 22 H 3.337325 5.551222 5.622727 7.132091 6.242199 23 H 3.391322 5.280277 5.766348 6.549084 6.175548 24 H 4.059581 4.781578 4.706841 6.099717 5.956495 25 H 3.151011 4.634282 4.324753 6.505992 4.784257 26 H 4.000324 3.702790 2.891290 5.420939 4.412281 27 H 3.269989 3.329296 3.060512 5.203436 3.241541 28 H 1.088246 5.088139 5.789478 6.814186 4.741834 29 H 1.088001 3.956304 5.077673 5.532667 3.277723 30 H 1.085257 4.824802 5.972212 6.243184 4.674387 31 H 6.194007 2.460315 1.087426 2.942145 3.542235 32 H 5.028978 2.524522 1.082224 3.931862 3.219944 33 H 5.444885 2.510012 1.088600 3.447332 4.043347 34 H 6.672466 2.468947 2.935361 1.087530 3.511925 35 H 6.198295 2.526605 3.459221 1.088319 3.994286 36 H 6.107488 2.551625 3.931491 1.087030 3.138877 37 H 3.989111 2.504961 4.079402 3.322666 1.088497 38 H 3.437901 2.510974 3.382772 4.044745 1.086387 39 H 5.037635 2.474943 3.330372 3.241111 1.088186 40 H 6.213160 7.481078 9.212637 7.603554 7.546926 41 H 6.906030 7.147495 8.944757 6.845875 7.273183 42 H 6.950607 7.481278 9.120658 7.300574 7.942505 16 17 18 19 20 16 C 0.000000 17 H 4.554892 0.000000 18 H 2.618258 2.417675 0.000000 19 H 2.588407 4.842081 4.114711 0.000000 20 H 4.540852 4.270799 4.840157 2.425195 0.000000 21 H 6.139996 3.374741 5.158381 4.882553 2.906927 22 H 8.011493 6.745120 8.047075 5.733885 3.512488 23 H 6.528740 5.816023 6.792532 4.193145 2.033233 24 H 7.749202 6.054984 7.524477 5.649308 3.308044 25 H 9.110539 6.624302 8.435730 7.334661 5.076185 26 H 9.131052 6.080852 8.153287 7.509385 5.138669 27 H 8.790900 5.596542 7.646597 7.447174 5.301662 28 H 7.220619 5.893063 7.029995 5.516018 3.868737 29 H 6.332405 4.456163 5.676103 5.182585 3.775798 30 H 5.489018 4.817138 5.542749 3.822624 2.541227 31 H 9.292877 4.983238 7.389091 8.622825 6.725261 32 H 9.277875 5.314616 7.679143 8.246524 6.125130 33 H 8.792807 5.002236 7.297136 7.707589 5.595492 34 H 7.932428 3.489501 5.682558 7.918452 6.607773 35 H 6.597697 2.605632 4.591895 6.529605 5.393917 36 H 6.452583 2.030759 4.055900 6.801168 5.916897 37 H 6.413372 2.728021 4.532826 6.325560 5.253943 38 H 7.630910 4.064716 6.045919 6.996429 5.415290 39 H 8.037357 3.872350 5.978646 7.859102 6.475810 40 H 1.079024 5.223521 3.406375 2.565253 4.702558 41 H 1.077659 4.523189 2.231525 3.624566 5.382012 42 H 1.079374 5.140402 3.291691 2.685104 4.764026 21 22 23 24 25 21 H 0.000000 22 H 4.069941 0.000000 23 H 3.295193 1.745125 0.000000 24 H 2.883689 1.748597 1.751367 0.000000 25 H 4.525158 2.822195 4.111039 3.486723 0.000000 26 H 3.617920 3.337332 4.249405 3.052940 1.748078 27 H 4.110788 4.109868 4.916176 4.249756 1.746372 28 H 4.823650 3.218930 3.726182 4.343623 2.834301 29 H 4.293239 4.340803 4.379884 4.909036 3.588568 30 H 4.211255 3.622141 3.247735 4.340392 4.107174 31 H 4.030381 6.698084 6.802823 5.714233 5.319941 32 H 3.832062 5.440703 5.896833 4.799930 3.662916 33 H 2.867906 5.239783 5.342944 4.080930 4.369854 34 H 4.126894 7.792150 7.359696 6.708437 6.916346 35 H 3.076728 7.095504 6.323835 5.880221 6.870521 36 H 4.066166 7.775950 7.102835 6.871399 7.142973 37 H 4.337575 6.604683 6.333182 6.396442 5.435592 38 H 4.322920 5.748553 5.937667 5.731308 3.996205 39 H 4.875410 7.186769 7.197501 6.844638 5.489485 40 H 6.672744 8.034121 6.626778 8.002425 9.168125 41 H 6.640010 8.835652 7.403552 8.517629 9.705157 42 H 6.374284 8.251663 6.651697 7.870392 9.607519 26 27 28 29 30 26 H 0.000000 27 H 1.758550 0.000000 28 H 4.110371 3.365838 0.000000 29 H 4.336852 3.209469 1.749505 0.000000 30 H 4.897708 4.322493 1.748379 1.754406 0.000000 31 H 3.870457 3.959371 6.800459 5.969813 6.952916 32 H 2.340094 2.319043 5.437726 4.888944 5.932684 33 H 2.731136 3.491161 6.012349 5.529029 6.145913 34 H 5.686695 5.508416 7.546771 6.298943 7.147751 35 H 5.701796 5.767638 7.172950 6.020937 6.452482 36 H 6.238484 5.788737 7.092041 5.633771 6.383843 37 H 5.246048 4.056253 4.814723 3.145713 4.444852 38 H 3.936605 2.474952 3.983629 2.673378 4.262167 39 H 5.003278 3.811846 5.694091 4.258466 5.736062 40 H 9.390422 8.963055 7.019912 6.252204 5.293633 41 H 9.662774 9.213135 7.850167 6.773499 6.163229 42 H 9.540011 9.380553 7.849049 7.092599 6.109760 31 32 33 34 35 31 H 0.000000 32 H 1.745247 0.000000 33 H 1.747848 1.753648 0.000000 34 H 2.482383 3.854467 3.442114 0.000000 35 H 3.466627 4.486297 3.576952 1.747152 0.000000 36 H 3.849742 4.756431 4.480654 1.737441 1.761326 37 H 4.480428 4.265355 4.909080 3.937560 4.171478 38 H 3.959858 3.137064 4.252941 4.450664 4.890740 39 H 3.421521 3.377718 4.366379 3.360164 4.285713 40 H 9.881944 9.701210 9.344100 8.675392 7.415318 41 H 9.446632 9.568004 9.134556 7.862494 6.625307 42 H 9.719991 9.766699 9.105878 8.348756 6.874047 36 37 38 39 40 36 H 0.000000 37 H 3.055817 0.000000 38 H 4.200208 1.753495 0.000000 39 H 3.224271 1.750984 1.750359 0.000000 40 H 7.188677 6.723693 7.846986 8.420175 0.000000 41 H 6.275860 6.405338 7.799821 8.002300 1.762103 42 H 6.963116 7.228534 8.393152 8.787721 1.774578 41 42 41 H 0.000000 42 H 1.765072 0.000000 Interatomic angles: C1-C2-N3=121.5674 C2-N3-C4=119.2746 N3-C4-C5=121.3526 C2-C1-C6=121.2598 C1-C6-C7=123.5829 C6-C7-Si8=110.1906 C7-Si8-C9=109.5103 C7-Si8-C10=114.7629 C9-Si8-C10=105.1126 C7-Si8-C11=109.0415 C9-Si8-C11=111.4208 C10-Si8-C11=106.9622 C6-C7-Si12=116.8706 Si8-C7-Si12=112.3975 C7-Si12-C13=109.1712 C7-Si12-C14=111.5731 C13-Si12-C14=104.9113 C7-Si12-C15=109.7627 C13-Si12-C15=112.3961 C14-Si12-C15=108.9693 C2-N3-C16=121.1493 C4-N3-C16=119.5666 C2-C1-H17=117.5893 C6-C1-H17=121.149 C1-C2-H18=121.4492 N3-C2-H18=116.9807 N3-C4-H19=116.7057 C5-C4-H19=121.9401 C4-C5-H20=117.8912 C6-C7-H21=105.361 Si8-C7-H21=104.7145 Si12-C7-H21=106.2371 Si8-C9-H22=108.8989 Si8-C9-H23=116.0454 H22-C9-H23=106.7524 Si8-C9-H24=110.5747 H22-C9-H24=106.8467 H23-C9-H24=107.2894 Si8-C10-H25=106.7895 Si8-C10-H26=113.0308 H25-C10-H26=107.0187 Si8-C10-H27=114.3269 H25-C10-H27=106.914 H26-C10-H27=108.3296 Si8-C11-H28=108.9004 Si8-C11-H29=111.4507 H28-C11-H29=107.0101 Si8-C11-H30=114.3803 H28-C11-H30=107.1058 H29-C11-H30=107.6601 Si12-C13-H31=108.6809 Si12-C13-H32=113.7663 H31-C13-H32=107.1028 Si12-C13-H33=112.3018 H31-C13-H33=106.8792 H32-C13-H33=107.7678 Si12-C14-H34=108.3088 Si12-C14-H35=112.5261 H34-C14-H35=106.8302 Si12-C14-H36=114.518 H34-C14-H36=106.0666 H35-C14-H36=108.1284 Si12-C15-H37=112.1447 Si12-C15-H38=112.7166 H37-C15-H38=107.4617 Si12-C15-H39=109.922 H37-C15-H39=107.11 H38-C15-H39=107.2052 N3-C16-H40=108.9665 N3-C16-H41=108.8069 H40-C16-H41=109.5798 N3-C16-H42=109.0212 H40-C16-H42=110.606 H41-C16-H42=109.8274 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.613499 1.222669 0.033329 2 6 0 2.971563 1.213273 0.195254 3 7 0 3.691626 0.098934 0.013068 4 6 0 3.066134 -1.037521 -0.348526 5 6 0 1.716180 -1.080085 -0.517037 6 6 0 0.914612 0.058848 -0.306595 7 6 0 -0.587352 0.028487 -0.600538 8 14 0 -1.372267 -1.654361 0.048433 9 6 0 -1.168016 -2.995447 -1.268346 10 6 0 -3.219741 -1.581141 0.391171 11 6 0 -0.531353 -2.142545 1.665424 12 14 0 -1.618958 1.582717 -0.060743 13 6 0 -3.348772 1.466229 -0.803081 14 6 0 -0.888703 3.187617 -0.771422 15 6 0 -1.651212 1.704299 1.817854 16 6 0 5.177845 0.102309 0.179939 17 1 0 1.106406 2.144468 0.182866 18 1 0 3.507253 2.098252 0.463850 19 1 0 3.682910 -1.897520 -0.502486 20 1 0 1.281277 -2.002512 -0.822966 21 1 0 -0.668452 -0.029174 -1.691710 22 1 0 -1.672947 -3.899400 -0.932260 23 1 0 -0.147042 -3.277613 -1.507113 24 1 0 -1.646493 -2.694120 -2.198826 25 1 0 -3.513942 -2.569345 0.742994 26 1 0 -3.808045 -1.371787 -0.496013 27 1 0 -3.503172 -0.874241 1.162902 28 1 0 -1.058781 -2.992239 2.094515 29 1 0 -0.576604 -1.337772 2.396203 30 1 0 0.508946 -2.432953 1.559482 31 1 0 -3.737655 2.472511 -0.939687 32 1 0 -4.055684 0.933651 -0.180309 33 1 0 -3.346672 0.992423 -1.783159 34 1 0 -1.701685 3.892696 -0.928415 35 1 0 -0.411640 3.036469 -1.737860 36 1 0 -0.178418 3.688028 -0.118185 37 1 0 -0.652714 1.803129 2.239826 38 1 0 -2.119185 0.842884 2.286045 39 1 0 -2.216105 2.582927 2.122910 40 1 0 5.453182 -0.665491 0.886314 41 1 0 5.483057 1.065079 0.555795 42 1 0 5.639860 -0.079828 -0.778401 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5669348 0.3055778 0.2295133 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1423.3972123598 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65826286 A.U. after 10 cycles Convg = 0.7869D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000425255 -0.007917086 -0.000616101 2 6 0.000019600 -0.000019107 0.000070617 3 7 -0.000074812 0.000044993 0.000004402 4 6 0.000026003 0.000023584 -0.000048906 5 6 -0.000046627 0.000032748 0.000158797 6 6 0.000344841 0.014936449 0.000975495 7 6 0.001598455 -0.011859590 -0.000838254 8 14 -0.000328377 -0.000231536 -0.000092003 9 6 -0.000014356 0.000043678 0.000118905 10 6 0.000098169 0.000059003 0.000026401 11 6 0.000112156 -0.000010471 0.000028086 12 14 -0.001032336 0.005019403 0.000450940 13 6 -0.000037719 0.000009176 0.000034083 14 6 0.000095805 0.000137382 -0.000007145 15 6 0.000047762 -0.000002228 -0.000180279 16 6 0.000027041 -0.000020185 -0.000000114 17 1 -0.000087025 -0.000026869 -0.000104836 18 1 -0.000000591 -0.000014901 -0.000004555 19 1 0.000001261 0.000007096 0.000008011 20 1 -0.000069210 -0.000031322 0.000071583 21 1 -0.000135029 0.000058806 -0.000010186 22 1 -0.000003400 -0.000020736 0.000005653 23 1 0.000087155 0.000045669 -0.000123504 24 1 -0.000024734 -0.000001413 0.000024714 25 1 0.000017229 -0.000010041 0.000009836 26 1 0.000048491 -0.000063117 0.000035108 27 1 -0.000143658 -0.000090637 0.000057404 28 1 0.000011901 -0.000014317 0.000012361 29 1 -0.000027928 0.000003445 -0.000033265 30 1 -0.000025065 -0.000047712 -0.000051777 31 1 -0.000042660 0.000025025 0.000030470 32 1 -0.000040644 -0.000007432 -0.000016103 33 1 -0.000074597 -0.000012491 0.000044444 34 1 0.000018332 0.000103041 -0.000025675 35 1 -0.000042720 -0.000034640 0.000048077 36 1 0.000021510 -0.000073592 -0.000018440 37 1 0.000033072 -0.000003048 0.000014244 38 1 0.000071787 -0.000056939 -0.000023644 39 1 0.000008669 0.000012999 -0.000029965 40 1 -0.000033053 -0.000034509 -0.000007826 41 1 0.000015021 0.000026593 0.000000682 42 1 0.000005537 0.000014830 0.000002266 ------------------------------------------------------------------- Cartesian Forces: Max 0.014936449 RMS 0.001907137 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000255( 1) 3 N 2 -0.000028( 2) 1 0.000682( 42) 4 C 3 -0.000169( 3) 2 0.000117( 43) 1 0.000028( 82) 0 5 C 4 -0.000235( 4) 3 -0.000206( 44) 2 0.000009( 83) 0 6 C 1 0.000166( 5) 2 0.001134( 45) 3 0.000082( 84) 0 7 C 6 0.000056( 6) 1 -0.001141( 46) 2 0.000129( 85) 0 8 Si 7 0.000041( 7) 6 -0.000248( 47) 1 0.001116( 86) 0 9 C 8 0.000074( 8) 7 -0.000021( 48) 6 -0.000221( 87) 0 10 C 8 -0.000095( 9) 7 0.000263( 49) 6 -0.000479( 88) 0 11 C 8 0.000038( 10) 7 0.000326( 50) 6 0.000188( 89) 0 12 Si 7 -0.000064( 11) 6 -0.000264( 51) 1 0.016883( 90) 0 13 C 12 -0.000111( 12) 7 0.000652( 52) 6 -0.000424( 91) 0 14 C 12 0.000011( 13) 7 -0.000402( 53) 6 0.000077( 92) 0 15 C 12 -0.000023( 14) 7 -0.000054( 54) 6 -0.000936( 93) 0 16 C 3 -0.000005( 15) 2 0.000041( 55) 1 -0.000029( 94) 0 17 H 1 0.000125( 16) 2 0.000106( 56) 3 -0.000050( 95) 0 18 H 2 -0.000002( 17) 1 -0.000008( 57) 6 0.000026( 96) 0 19 H 4 0.000006( 18) 3 -0.000012( 58) 2 -0.000013( 97) 0 20 H 5 -0.000094( 19) 4 -0.000068( 59) 3 0.000052( 98) 0 21 H 7 0.000019( 20) 6 0.000007( 60) 1 -0.000292( 99) 0 22 H 9 0.000006( 21) 8 -0.000034( 61) 7 -0.000025( 100) 0 23 H 9 -0.000072( 22) 8 0.000288( 62) 7 -0.000003( 101) 0 24 H 9 -0.000013( 23) 8 -0.000037( 63) 7 0.000053( 102) 0 25 H 10 0.000017( 24) 8 -0.000029( 64) 7 0.000005( 103) 0 26 H 10 -0.000071( 25) 8 0.000016( 65) 7 0.000092( 104) 0 27 H 10 0.000157( 26) 8 -0.000178( 66) 7 -0.000015( 105) 0 28 H 11 0.000011( 27) 8 0.000034( 67) 7 0.000019( 106) 0 29 H 11 0.000022( 28) 8 -0.000068( 68) 7 0.000035( 107) 0 30 H 11 -0.000063( 29) 8 0.000081( 69) 7 0.000006( 108) 0 31 H 13 0.000033( 30) 12 -0.000085( 70) 7 0.000046( 109) 0 32 H 13 0.000001( 31) 12 0.000017( 71) 7 0.000082( 110) 0 33 H 13 -0.000061( 32) 12 -0.000072( 72) 7 -0.000099( 111) 0 34 H 14 0.000029( 33) 12 0.000067( 73) 7 -0.000192( 112) 0 35 H 14 -0.000029( 34) 12 0.000083( 74) 7 -0.000101( 113) 0 36 H 14 0.000004( 35) 12 -0.000153( 75) 7 -0.000049( 114) 0 37 H 15 0.000009( 36) 12 -0.000020( 76) 7 -0.000064( 115) 0 38 H 15 0.000093( 37) 12 -0.000012( 77) 7 0.000027( 116) 0 39 H 15 0.000005( 38) 12 -0.000043( 78) 7 0.000050( 117) 0 40 H 16 0.000006( 39) 3 -0.000021( 79) 2 -0.000091( 118) 0 41 H 16 -0.000016( 40) 3 0.000013( 80) 2 -0.000048( 119) 0 42 H 16 0.000016( 41) 3 -0.000006( 81) 2 0.000002( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.016883194 RMS 0.001560925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 72 out of a maximum of 130 on scan point 19 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 63 65 64 66 67 68 69 70 71 72 Trust test= 5.34D-01 RLast= 1.54D-01 DXMaxT set to 1.02D-01 Eigenvalues --- -0.00035 0.00220 0.00377 0.00532 0.00661 Eigenvalues --- 0.00837 0.01623 0.03008 0.03654 0.04196 Eigenvalues --- 0.06048 0.07507 0.07799 0.07874 0.07979 Eigenvalues --- 0.08247 0.08289 0.08383 0.08473 0.08896 Eigenvalues --- 0.09045 0.09327 0.09545 0.09710 0.10071 Eigenvalues --- 0.10606 0.11834 0.13187 0.14076 0.15912 Eigenvalues --- 0.17168 0.17804 0.18318 0.18509 0.18758 Eigenvalues --- 0.18960 0.19596 0.19839 0.20034 0.20181 Eigenvalues --- 0.20675 0.21776 0.22055 0.22694 0.23269 Eigenvalues --- 0.23582 0.24508 0.26886 0.28438 0.29509 Eigenvalues --- 0.30032 0.30207 0.30378 0.30757 0.31230 Eigenvalues --- 0.31716 0.31761 0.31994 0.32491 0.32663 Eigenvalues --- 0.33140 0.33331 0.33396 0.33727 0.33928 Eigenvalues --- 0.34148 0.34267 0.34741 0.35120 0.35181 Eigenvalues --- 0.35652 0.36405 0.36619 0.37424 0.37623 Eigenvalues --- 0.38172 0.38387 0.38414 0.38427 0.38462 Eigenvalues --- 0.38499 0.38527 0.38549 0.38624 0.38641 Eigenvalues --- 0.38699 0.38850 0.39141 0.39290 0.39370 Eigenvalues --- 0.39555 0.40020 0.40229 0.40625 0.40823 Eigenvalues --- 0.41174 0.41253 0.41299 0.41315 0.41613 Eigenvalues --- 0.43232 0.44585 0.46460 0.47277 0.49133 Eigenvalues --- 0.51378 0.51790 0.54024 0.56297 0.58112 Eigenvalues --- 0.61627 0.68887 0.74359 0.79371 0.83987 Eigenvalues --- 1.16296 2.15459 3.50417 24.157701000.00000 RFO step: Lambda=-3.59133810D-04. Quartic linear search produced a step of -0.31819. Maximum step size ( 0.102) exceeded in Quadratic search. -- Step size scaled by 0.014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.58461 0.00025 0.00007 0.00004 0.00011 2.58471 r2 2.53070 -0.00003 -0.00005 -0.00003 -0.00008 2.53062 r3 2.54484 -0.00017 0.00009 -0.00002 0.00007 2.54491 r4 2.57210 -0.00023 -0.00008 0.00002 -0.00006 2.57204 r5 2.64458 0.00017 -0.00004 0.00004 0.00000 2.64459 r6 2.89271 0.00006 -0.00011 0.00026 0.00015 2.89287 r7 3.71716 0.00004 0.00004 -0.00028 -0.00024 3.71692 r8 3.57260 0.00007 -0.00007 0.00023 0.00016 3.57276 r9 3.55348 -0.00010 -0.00006 -0.00009 -0.00015 3.55333 r10 3.56559 0.00004 0.00001 -0.00011 -0.00011 3.56548 r11 3.66978 -0.00006 -0.00048 0.00025 -0.00023 3.66954 r12 3.56397 -0.00011 0.00044 -0.00047 -0.00003 3.56394 r13 3.59249 0.00001 0.00034 0.00049 0.00083 3.59332 r14 3.55798 -0.00002 -0.00003 0.00000 -0.00003 3.55795 r15 2.82620 -0.00001 0.00000 0.00003 0.00003 2.82623 r16 2.00811 0.00013 0.00010 0.00005 0.00015 2.00826 r17 2.01971 0.00000 0.00000 0.00001 0.00001 2.01972 r18 2.02096 0.00001 0.00000 0.00000 0.00000 2.02096 r19 2.01201 -0.00009 0.00012 -0.00002 0.00010 2.01210 r20 2.07057 0.00002 -0.00021 -0.00007 -0.00028 2.07030 r21 2.05715 0.00001 0.00001 -0.00001 0.00001 2.05716 r22 2.05191 -0.00007 -0.00001 -0.00004 -0.00005 2.05186 r23 2.05757 -0.00001 0.00000 0.00001 0.00001 2.05758 r24 2.05874 0.00002 0.00003 -0.00001 0.00002 2.05876 r25 2.05018 -0.00007 -0.00012 0.00002 -0.00010 2.05008 r26 2.04894 0.00016 0.00009 0.00011 0.00020 2.04915 r27 2.05649 0.00001 0.00004 0.00002 0.00005 2.05654 r28 2.05602 0.00002 0.00002 0.00001 0.00003 2.05606 r29 2.05084 -0.00006 -0.00011 -0.00006 -0.00017 2.05067 r30 2.05494 0.00003 -0.00012 0.00012 0.00000 2.05493 r31 2.04511 0.00000 0.00041 -0.00021 0.00020 2.04530 r32 2.05716 -0.00006 -0.00024 0.00010 -0.00014 2.05702 r33 2.05513 0.00003 -0.00008 -0.00008 -0.00016 2.05497 r34 2.05662 -0.00003 -0.00002 -0.00012 -0.00014 2.05648 r35 2.05419 0.00000 0.00009 0.00025 0.00034 2.05453 r36 2.05696 0.00001 -0.00004 0.00005 0.00001 2.05697 r37 2.05297 0.00009 0.00009 -0.00002 0.00008 2.05305 r38 2.05637 0.00001 0.00002 -0.00001 0.00001 2.05639 r39 2.03906 0.00001 -0.00001 -0.00014 -0.00015 2.03891 r40 2.03648 -0.00002 0.00000 -0.00001 0.00000 2.03648 r41 2.03972 0.00002 0.00002 0.00014 0.00016 2.03988 a1 2.12175 0.00068 0.00004 0.00001 0.00005 2.12180 a2 2.08173 0.00012 0.00003 -0.00003 0.00000 2.08173 a3 2.11800 -0.00021 -0.00007 0.00002 -0.00005 2.11795 a4 2.11638 0.00113 -0.00006 0.00004 -0.00002 2.11636 a5 2.15693 -0.00114 0.00033 -0.00017 0.00016 2.15708 a6 1.92319 -0.00025 -0.00031 -0.00019 -0.00050 1.92269 a7 1.91131 -0.00002 -0.00054 -0.00026 -0.00080 1.91052 a8 2.00299 0.00026 -0.00005 -0.00063 -0.00068 2.00231 a9 1.90313 0.00033 0.00084 0.00082 0.00166 1.90479 a10 2.03978 -0.00026 -0.00140 -0.00036 -0.00176 2.03802 a11 1.90540 0.00065 0.00039 0.00121 0.00160 1.90700 a12 1.94732 -0.00040 -0.00148 -0.00080 -0.00228 1.94504 a13 1.91572 -0.00005 -0.00029 0.00026 -0.00003 1.91569 a14 2.11445 0.00004 -0.00004 -0.00007 -0.00011 2.11435 a15 2.05232 0.00011 -0.00005 -0.00008 -0.00013 2.05219 a16 2.11969 -0.00001 -0.00005 -0.00003 -0.00007 2.11962 a17 2.03690 -0.00001 0.00000 0.00000 0.00000 2.03690 a18 2.05759 -0.00007 0.00017 -0.00008 0.00009 2.05768 a19 1.83890 0.00001 0.00076 0.00018 0.00094 1.83983 a20 1.90064 -0.00003 0.00016 -0.00055 -0.00039 1.90025 a21 2.02537 0.00029 0.00011 0.00043 0.00053 2.02591 a22 1.92989 -0.00004 -0.00026 0.00038 0.00012 1.93001 a23 1.86383 -0.00003 0.00003 0.00009 0.00012 1.86395 a24 1.97276 0.00002 0.00075 -0.00013 0.00062 1.97338 a25 1.99538 -0.00018 -0.00061 -0.00024 -0.00084 1.99454 a26 1.90067 0.00003 -0.00037 -0.00008 -0.00045 1.90022 a27 1.94518 -0.00007 -0.00034 -0.00021 -0.00055 1.94463 a28 1.99631 0.00008 0.00071 0.00024 0.00095 1.99726 a29 1.89684 -0.00008 0.00071 -0.00100 -0.00029 1.89655 a30 1.98560 0.00002 -0.00193 0.00133 -0.00060 1.98499 a31 1.96004 -0.00007 0.00126 -0.00058 0.00068 1.96072 a32 1.89034 0.00007 0.00101 0.00085 0.00186 1.89220 a33 1.96395 0.00008 0.00019 0.00118 0.00136 1.96531 a34 1.99872 -0.00015 -0.00112 -0.00234 -0.00346 1.99525 a35 1.95729 -0.00002 0.00083 -0.00012 0.00070 1.95800 a36 1.96728 -0.00001 -0.00084 0.00033 -0.00051 1.96677 a37 1.91850 -0.00004 0.00001 -0.00028 -0.00027 1.91823 a38 1.90182 -0.00002 -0.00005 -0.00020 -0.00025 1.90158 a39 1.89904 0.00001 0.00001 0.00000 0.00001 1.89905 a40 1.90278 -0.00001 0.00002 0.00017 0.00019 1.90297 d1 0.00935 0.00003 0.00011 0.00001 0.00012 0.00947 d2 -0.01369 0.00001 -0.00020 -0.00007 -0.00027 -0.01396 d3 0.02080 0.00008 0.00030 -0.00022 0.00008 0.02088 d4 3.22224 0.00013 0.00128 -0.00021 0.00107 3.22331 d6 4.79552 -0.00022 -0.00390 0.00039 -0.00352 4.79201 d7 2.73764 -0.00048 -0.00471 0.00111 -0.00360 2.73404 d8 0.64431 0.00019 -0.00378 0.00087 -0.00291 0.64140 d10 2.95755 -0.00042 0.00376 -0.00306 0.00070 2.95825 d11 0.94180 0.00008 0.00251 -0.00329 -0.00078 0.94102 d12 5.11495 -0.00094 0.00266 -0.00341 -0.00076 5.11419 d13 3.13131 -0.00003 -0.00033 -0.00456 -0.00489 3.12642 d14 3.15377 -0.00005 -0.00016 -0.00040 -0.00055 3.15321 d15 3.15181 0.00003 0.00031 0.00011 0.00042 3.15223 d16 3.12017 -0.00001 -0.00038 0.00012 -0.00026 3.11991 d17 3.12016 0.00005 -0.00025 0.00068 0.00044 3.12060 d18 8.07498 -0.00029 0.00099 0.00026 0.00125 8.07623 d19 3.21773 -0.00002 -0.00477 0.01524 0.01047 3.22820 d20 1.11591 0.00000 -0.00510 0.01599 0.01089 1.12680 d21 5.26169 0.00005 -0.00477 0.01509 0.01033 5.27201 d22 3.14485 0.00001 0.00024 0.00001 0.00025 3.14510 d23 1.09554 0.00009 -0.00032 0.00002 -0.00030 1.09524 d24 5.20483 -0.00002 -0.00017 -0.00002 -0.00020 5.20463 d25 3.00339 0.00002 0.00713 0.00234 0.00947 3.01285 d26 0.94698 0.00004 0.00768 0.00253 0.01021 0.95719 d27 5.09376 0.00001 0.00738 0.00243 0.00981 5.10356 d28 3.62922 0.00005 0.02307 -0.01413 0.00894 3.63817 d29 1.54852 0.00008 0.02359 -0.01414 0.00945 1.55797 d30 5.68927 -0.00010 0.02450 -0.01527 0.00923 5.69850 d31 2.60850 -0.00019 -0.01065 -0.01488 -0.02553 2.58297 d32 0.55136 -0.00010 -0.01144 -0.01588 -0.02732 0.52404 d33 4.67008 -0.00005 -0.01037 -0.01545 -0.02582 4.64427 d34 1.04920 -0.00006 0.00015 -0.00185 -0.00171 1.04749 d35 -1.07031 0.00003 0.00030 -0.00195 -0.00165 -1.07196 d36 3.12676 0.00005 0.00087 -0.00194 -0.00107 3.12569 d37 -4.08957 -0.00009 0.00302 0.05199 0.05500 -4.03457 d38 0.10913 -0.00005 0.00309 0.05333 0.05642 0.16555 d39 -1.98113 0.00000 0.00305 0.05208 0.05513 -1.92600 d5 10.03740 0.00112 0.00294 0.00117 0.00411 10.04151 d9 6.02139 0.01688 0.00000 0.00000 0.00000 6.02139 Item Value Threshold Converged? Maximum Force 0.001141 0.002500 YES RMS Force 0.000248 0.001667 YES Maximum Displacement 0.056421 0.010000 NO RMS Displacement 0.010132 0.006667 NO Predicted change in Energy=-1.134062D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.367772( 1) 3 3 N 2 1.339148( 2) 1 121.570( 42) 4 4 C 3 1.346708( 3) 2 119.274( 43) 1 0.543( 82) 0 5 5 C 4 1.361064( 4) 3 121.350( 44) 2 -0.800( 83) 0 6 6 C 1 1.399455( 5) 2 121.258( 45) 3 1.196( 84) 0 7 7 C 6 1.530838( 6) 1 123.592( 46) 2 184.682( 85) 0 8 8 Si 7 1.966910( 7) 6 110.162( 47) 1 575.336( 86) 0 9 9 C 8 1.890626( 8) 7 109.464( 48) 6 274.562( 87) 0 10 10 C 8 1.880344( 9) 7 114.724( 49) 6 156.649( 88) 0 11 11 C 8 1.886771( 10) 7 109.137( 50) 6 36.749( 89) 0 12 12 Si 7 1.941840( 11) 6 116.770( 51) 1 345.000( 90) 0 13 13 C 12 1.885957( 12) 7 109.263( 52) 6 169.495( 91) 0 14 14 C 12 1.901503( 13) 7 111.443( 53) 6 53.916( 92) 0 15 15 C 12 1.882786( 14) 7 109.761( 54) 6 293.022( 93) 0 16 16 C 3 1.495579( 15) 2 121.143( 55) 1 179.131( 94) 0 17 17 H 1 1.062728( 16) 2 117.582( 56) 3 180.666( 95) 0 18 18 H 2 1.068789( 17) 1 121.445( 57) 6 180.609( 96) 0 19 19 H 4 1.069444( 18) 3 116.706( 58) 2 178.758( 97) 0 20 20 H 5 1.064760( 19) 4 117.896( 59) 3 178.797( 98) 0 21 21 H 7 1.095554( 20) 6 105.415( 60) 1 462.734( 99) 0 22 22 H 9 1.088600( 21) 8 108.877( 61) 7 184.962(100) 0 23 23 H 9 1.085797( 22) 8 116.076( 62) 7 64.561(101) 0 24 24 H 9 1.088824( 23) 8 110.581( 63) 7 302.064(102) 0 25 25 H 10 1.089450( 24) 8 106.796( 64) 7 180.201(103) 0 26 26 H 10 1.084855( 25) 8 113.067( 65) 7 62.753(104) 0 27 27 H 10 1.084363( 26) 8 114.279( 66) 7 298.203(105) 0 28 28 H 11 1.088273( 27) 8 108.874( 67) 7 172.624(106) 0 29 29 H 11 1.088018( 28) 8 111.419( 68) 7 54.843(107) 0 30 30 H 11 1.085167( 29) 8 114.435( 69) 7 292.413(108) 0 31 31 H 13 1.087424( 30) 12 108.664( 70) 7 208.452(109) 0 32 32 H 13 1.082327( 31) 12 113.732( 71) 7 89.265(110) 0 33 33 H 13 1.088526( 32) 12 112.341( 72) 7 326.500(111) 0 34 34 H 14 1.087445( 33) 12 108.415( 73) 7 147.993(112) 0 35 35 H 14 1.088242( 34) 12 112.604( 74) 7 30.025(113) 0 36 36 H 14 1.087209( 35) 12 114.319( 75) 7 266.097(114) 0 37 37 H 15 1.088500( 36) 12 112.185( 76) 7 60.017(115) 0 38 38 H 15 1.086427( 37) 12 112.687( 77) 7 -61.419(116) 0 39 39 H 15 1.088193( 38) 12 109.906( 78) 7 179.089(117) 0 40 40 H 16 1.078943( 39) 3 108.952( 79) 2 -231.164(118) 0 41 41 H 16 1.077657( 40) 3 108.808( 80) 2 9.486(119) 0 42 42 H 16 1.079456( 41) 3 109.032( 81) 2 -110.352(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.367772 3 7 0 1.140956 0.000000 2.068870 4 6 0 2.317009 0.011127 1.412823 5 6 0 2.369224 0.006142 0.052770 6 6 0 1.196042 -0.024973 -0.726177 7 6 0 1.262734 0.077748 -2.252108 8 14 0 2.726614 -1.039312 -2.943457 9 6 0 4.343898 -0.061490 -2.891281 10 6 0 2.530924 -1.570847 -4.736462 11 6 0 2.841013 -2.615974 -1.913429 12 14 0 -0.397211 -0.199781 -3.220767 13 6 0 -0.152721 0.286755 -5.026409 14 6 0 -1.773678 0.947280 -2.584132 15 6 0 -0.952657 -1.988886 -3.032440 16 6 0 1.129892 0.019420 3.564282 17 1 0 -0.941888 0.010946 -0.492056 18 1 0 -0.911779 0.009340 1.925340 19 1 0 3.201956 0.031389 2.012964 20 1 0 3.328167 0.035272 -0.409067 21 1 0 1.572595 1.107520 -2.461381 22 1 0 5.129275 -0.654685 -3.356415 23 1 0 4.703302 0.214228 -1.904486 24 1 0 4.255575 0.855629 -3.471480 25 1 0 3.400926 -2.179197 -4.981227 26 1 0 2.522350 -0.735719 -5.428849 27 1 0 1.655308 -2.181287 -4.927515 28 1 0 3.560902 -3.287790 -2.376855 29 1 0 1.888690 -3.141327 -1.884005 30 1 0 3.163102 -2.460454 -0.888900 31 1 0 -1.106928 0.616881 -5.430137 32 1 0 0.194490 -0.524593 -5.652978 33 1 0 0.542912 1.116137 -5.140906 34 1 0 -2.428445 1.193181 -3.416808 35 1 0 -1.388236 1.888848 -2.197924 36 1 0 -2.409291 0.503646 -1.821762 37 1 0 -1.122761 -2.259074 -1.991818 38 1 0 -0.234817 -2.695566 -3.439420 39 1 0 -1.891231 -2.143056 -3.561092 40 1 0 1.760869 -0.775832 3.929740 41 1 0 0.119877 -0.136269 3.906296 42 1 0 1.489758 0.977844 3.906549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367772 0.000000 3 N 2.362626 1.339148 0.000000 4 C 2.713803 2.317474 1.346708 0.000000 5 C 2.369820 2.709703 2.360792 1.361064 0.000000 6 C 1.399455 2.411589 2.795701 2.415200 1.408574 7 C 2.583125 3.834589 4.323393 3.814139 2.557716 8 Si 4.144699 5.205890 5.358908 4.499819 3.193443 9 C 5.218499 6.083811 5.904719 4.758031 3.545609 10 C 5.595285 6.792261 7.121244 6.353118 5.044778 11 C 4.309975 5.067638 5.058875 4.270854 3.311195 12 Si 3.251312 4.610031 5.512362 5.374164 4.290876 13 C 5.036898 6.402429 7.217950 6.902119 5.677765 14 C 3.274295 4.434052 5.571611 5.795321 5.000263 15 C 3.749522 4.921899 5.861932 5.869509 4.953135 16 C 3.739136 2.470160 1.495579 2.457253 3.723820 17 H 1.062728 2.084762 3.301014 3.774781 3.355640 18 H 2.130343 1.068789 2.057768 3.269213 3.777765 19 H 3.782266 3.266463 2.061997 1.069444 2.129892 20 H 3.353398 3.772943 3.305345 2.083820 1.064760 21 H 3.123788 4.285098 4.683597 4.094592 2.858077 22 H 6.164706 7.004000 6.765281 5.576538 4.435890 23 H 5.078781 5.733639 5.340764 4.091477 3.053207 24 H 5.558165 6.500799 6.413145 5.322372 4.086599 25 H 6.413098 7.524958 7.717527 6.845164 5.584017 26 H 6.031246 7.286809 7.659329 6.885377 5.533711 27 H 5.637239 6.865034 7.346562 6.741247 5.486143 28 H 5.398057 6.124688 6.035740 5.176077 4.262998 29 H 4.121232 4.899912 5.104141 4.581539 3.726737 30 H 4.104777 4.599089 4.346414 3.481741 2.757006 31 H 5.576040 6.915012 7.852937 7.675701 6.520652 32 H 5.680597 7.043008 7.797303 7.397136 6.129169 33 H 5.288613 6.625964 7.320128 6.878941 5.616206 34 H 4.358395 5.496657 6.652591 6.873276 6.038598 35 H 3.213381 4.267216 5.307550 5.503833 4.767464 36 H 3.062214 4.028829 5.291023 5.748306 5.157090 37 H 3.214241 4.201291 5.168850 5.345784 4.637402 38 H 4.376166 5.516368 6.284909 6.114104 5.125978 39 H 4.566270 5.697644 6.744132 6.862188 5.985861 40 H 4.375549 3.204100 2.109276 2.695082 4.001559 41 H 3.910510 2.545004 2.106492 3.326639 4.464247 42 H 4.293795 3.101765 2.110665 2.799563 4.070537 6 7 8 9 10 6 C 0.000000 7 C 1.530838 0.000000 8 Si 2.878865 1.966910 0.000000 9 C 3.820733 3.149841 1.890626 0.000000 10 C 4.500447 3.240091 1.880344 2.994950 0.000000 11 C 3.290711 3.140352 1.886771 3.120936 3.026212 12 Si 2.965130 1.941840 3.246537 4.754556 3.570873 13 C 4.517558 3.121529 3.793115 4.989953 3.276692 14 C 3.635452 3.175865 4.932372 6.207792 5.431674 15 C 3.713854 3.128554 3.800874 5.638109 3.900485 16 C 4.291198 5.818199 6.783885 7.211842 8.567041 17 H 2.151011 2.821808 4.535451 5.805261 5.707668 18 H 3.387422 4.710017 6.167881 7.129305 7.663472 19 H 3.395550 4.685464 5.092982 5.036296 6.969376 20 H 2.156419 2.768505 2.817753 2.683739 4.684182 21 H 2.106007 1.095554 2.484561 3.038341 3.642532 22 H 4.773365 4.087309 2.468046 1.088600 3.081446 23 H 3.707628 3.460777 2.560882 1.085797 3.990715 24 H 4.203914 3.324013 2.491452 1.088824 3.234561 25 H 5.254298 4.136878 2.430338 3.121178 1.089450 26 H 4.937548 3.512840 2.512184 3.195602 1.084855 27 H 4.744666 3.523515 2.527507 3.983504 1.084363 28 H 4.354683 4.077252 2.464289 3.359572 3.094591 29 H 3.395878 3.299965 2.498604 4.065470 3.318944 30 H 3.134864 3.451406 2.536014 3.340484 3.999348 31 H 5.276636 4.000728 4.860309 6.051238 4.301315 32 H 5.052336 3.615228 3.744074 5.005898 2.719112 33 H 4.606359 3.153022 3.774030 4.571117 3.366845 34 H 4.675500 4.028091 5.637616 6.907604 5.828952 35 H 3.536558 3.211021 5.105089 6.094417 5.811496 36 H 3.805019 3.721606 5.478726 6.860671 6.099568 37 H 3.459754 3.349489 4.148629 5.960097 4.621271 38 H 4.067077 3.368032 3.429173 5.310691 3.255248 39 H 4.696198 4.073439 4.787924 6.607450 4.611332 40 H 4.749777 6.260350 6.945712 7.328618 8.736595 41 H 4.757134 6.267206 7.384421 8.003436 9.086718 42 H 4.749111 6.228223 7.247159 7.445590 9.070915 11 12 13 14 15 11 C 0.000000 12 Si 4.246554 0.000000 13 C 5.203741 1.885957 0.000000 14 C 5.868730 1.901503 3.004748 0.000000 15 C 4.004667 1.882786 3.129592 3.081578 0.000000 16 C 6.314947 6.958232 8.690025 6.862553 7.203266 17 H 4.819891 2.790510 4.610771 2.438314 3.233109 18 H 5.975941 5.175995 6.998567 4.685929 5.345480 19 H 4.749250 6.356052 7.802041 6.835867 6.840937 20 H 3.086993 4.673259 5.787890 5.620630 5.413387 21 H 3.971591 2.483111 3.198396 3.352355 4.036178 22 H 3.341407 5.546836 5.619135 7.128357 6.234978 23 H 3.387955 5.283866 5.773442 6.553667 6.173804 24 H 4.059622 4.777569 4.708980 6.094889 5.950605 25 H 3.148914 4.630675 4.325664 6.503649 4.773644 26 H 3.999385 3.699553 2.891958 5.420402 4.403280 27 H 3.267960 3.324483 3.061042 5.199742 3.229521 28 H 1.088273 5.090643 5.795559 6.814434 4.742273 29 H 1.088018 3.957900 5.078761 5.533518 3.274183 30 H 1.085167 4.819137 5.971668 6.233639 4.664398 31 H 6.197163 2.460071 1.087424 2.941677 3.544400 32 H 5.036088 2.524136 1.082327 3.931655 3.213614 33 H 5.443025 2.510459 1.088526 3.454301 4.040237 34 H 6.673604 2.470766 2.931098 1.087445 3.528631 35 H 6.185540 2.527985 3.477574 1.088242 3.990359 36 H 6.107874 2.549606 3.925418 1.087209 3.130533 37 H 3.980581 2.505480 4.078108 3.324942 1.088500 38 H 3.434489 2.510603 3.379277 4.045978 1.086427 39 H 5.033148 2.474719 3.327695 3.243216 1.088193 40 H 6.220567 7.491255 9.219735 7.608723 7.570117 41 H 6.886415 7.146079 8.946870 6.847283 7.261444 42 H 6.972342 7.466330 9.108955 7.264976 7.931988 16 17 18 19 20 16 C 0.000000 17 H 4.554802 0.000000 18 H 2.618140 2.417583 0.000000 19 H 2.588470 4.842208 4.114728 0.000000 20 H 4.540943 4.270930 4.840173 2.425321 0.000000 21 H 6.139101 3.376883 5.159596 4.881868 2.905812 22 H 8.021567 6.745861 8.051845 5.745911 3.522342 23 H 6.535643 5.822753 6.799903 4.199272 2.039436 24 H 7.744100 6.050130 7.519536 5.645230 3.303248 25 H 9.111379 6.618868 8.431476 7.337915 5.080730 26 H 9.131570 6.077037 8.150610 7.512051 5.142177 27 H 8.788048 5.587898 7.638743 7.447034 5.303580 28 H 7.221118 5.891454 7.027433 5.515097 3.868991 29 H 6.344282 4.459430 5.681587 5.193954 3.786597 30 H 5.487672 4.807936 5.533940 3.825129 2.546789 31 H 9.287620 4.977855 7.383104 8.620269 6.724543 32 H 9.280561 5.311617 7.677227 8.253523 6.134491 33 H 8.793613 5.003787 7.298832 7.708765 5.596089 34 H 7.923074 3.487364 5.678054 7.907819 6.597412 35 H 6.560392 2.575991 4.556409 6.500123 5.374031 36 H 6.462953 2.040623 4.065421 6.812800 5.927352 37 H 6.413752 2.726718 4.531483 6.323581 5.251655 38 H 7.634489 4.063510 6.046110 6.998299 5.416214 39 H 8.035823 3.867811 5.974368 7.857409 6.474758 40 H 1.078943 5.241774 3.431787 2.530290 4.683968 41 H 1.077657 4.527087 2.238237 3.621053 5.380047 42 H 1.079456 5.118155 3.260456 2.722694 4.784635 21 22 23 24 25 21 H 0.000000 22 H 4.068959 0.000000 23 H 3.302943 1.744867 0.000000 24 H 2.877869 1.748611 1.751378 0.000000 25 H 4.527132 2.819812 4.109866 3.495701 0.000000 26 H 3.620142 3.331307 4.252069 3.060678 1.748110 27 H 4.111558 4.106984 4.916042 4.254913 1.746446 28 H 4.824858 3.217542 3.713803 4.341508 2.835018 29 H 4.299532 4.341978 4.379750 4.908959 3.578455 30 H 4.211038 3.635281 3.249239 4.342766 4.108869 31 H 4.029154 6.693835 6.808166 5.713998 5.323563 32 H 3.840476 5.444559 5.909859 4.812105 3.670176 33 H 2.870571 5.230195 5.347588 4.079058 4.364970 34 H 4.114426 7.780577 7.355765 6.692761 6.913892 35 H 3.073500 7.091517 6.324342 5.877252 6.872542 36 H 4.077890 7.779901 7.118959 6.875020 7.137120 37 H 4.338132 6.597283 6.329917 6.388839 5.422794 38 H 4.322819 5.739823 5.933628 5.725001 3.982767 39 H 4.875828 7.179460 7.196458 6.839837 5.479509 40 H 6.665500 8.028007 6.608806 7.978928 9.168672 41 H 6.648662 8.837975 7.409172 8.515835 9.691589 42 H 6.369788 8.286247 6.684168 7.880355 9.623514 26 27 28 29 30 26 H 0.000000 27 H 1.758626 0.000000 28 H 4.111730 3.370683 0.000000 29 H 4.330634 3.199859 1.749470 0.000000 30 H 4.898613 4.319929 1.748352 1.754408 0.000000 31 H 3.873137 3.963877 6.808643 5.972680 6.951689 32 H 2.348135 2.324848 5.449859 4.891090 5.937731 33 H 2.725886 3.486540 6.011889 5.526710 6.143041 34 H 5.681490 5.508747 7.552011 6.306750 7.141762 35 H 5.711384 5.768867 7.164046 6.011609 6.429981 36 H 6.234435 5.777156 7.094104 5.635808 6.380257 37 H 5.236471 4.042528 4.810738 3.139877 4.430079 38 H 3.924385 2.459976 3.985882 2.669700 4.255148 39 H 4.994878 3.800856 5.695488 4.254053 5.726049 40 H 9.389603 8.968690 7.023046 6.277860 5.293723 41 H 9.657958 9.196513 7.826283 6.759190 6.136527 42 H 9.547366 9.383400 7.871875 7.117389 6.133376 31 32 33 34 35 31 H 0.000000 32 H 1.745369 0.000000 33 H 1.747823 1.753742 0.000000 34 H 2.476291 3.851103 3.436191 0.000000 35 H 3.484858 4.501902 3.603826 1.746902 0.000000 36 H 3.837882 4.745015 4.484124 1.737814 1.761486 37 H 4.482567 4.260008 4.907471 3.956447 4.161516 38 H 3.961797 3.130059 4.246057 4.464848 4.887591 39 H 3.424283 3.368329 4.363852 3.382291 4.285730 40 H 9.887932 9.713143 9.345565 8.683267 7.386856 41 H 9.446760 9.567449 9.143268 7.866971 6.605831 42 H 9.697771 9.763175 9.097916 8.308444 6.810093 36 37 38 39 40 36 H 0.000000 37 H 3.052327 0.000000 38 H 4.192865 1.753432 0.000000 39 H 3.209157 1.751180 1.750366 0.000000 40 H 7.218522 6.751309 7.872272 8.445099 0.000000 41 H 6.294190 6.390477 7.786871 7.989595 1.761376 42 H 6.945573 7.217591 8.392339 8.771360 1.774661 41 42 41 H 0.000000 42 H 1.765736 0.000000 Interatomic angles: C1-C2-N3=121.57 C2-N3-C4=119.2745 N3-C4-C5=121.3496 C2-C1-C6=121.2585 C1-C6-C7=123.5918 C6-C7-Si8=110.1621 C7-Si8-C9=109.4645 C7-Si8-C10=114.7241 C9-Si8-C10=105.1615 C7-Si8-C11=109.1367 C9-Si8-C11=111.4234 C10-Si8-C11=106.8972 C6-C7-Si12=116.7697 Si8-C7-Si12=112.3156 C7-Si12-C13=109.263 C7-Si12-C14=111.4426 C13-Si12-C14=104.997 C7-Si12-C15=109.7611 C13-Si12-C15=112.2812 C14-Si12-C15=109.0371 C2-N3-C16=121.1432 C4-N3-C16=119.5674 C2-C1-H17=117.5816 C6-C1-H17=121.1577 C1-C2-H18=121.4451 N3-C2-H18=116.9824 N3-C4-H19=116.7057 C5-C4-H19=121.9432 C4-C5-H20=117.8965 C6-C7-H21=105.4146 Si8-C7-H21=104.8437 Si12-C7-H21=106.3096 Si8-C9-H22=108.8766 Si8-C9-H23=116.0759 H22-C9-H23=106.7313 Si8-C9-H24=110.5815 H22-C9-H24=106.8474 H23-C9-H24=107.2922 Si8-C10-H25=106.7965 Si8-C10-H26=113.0665 H25-C10-H26=107.0246 Si8-C10-H27=114.2787 H25-C10-H27=106.9122 H26-C10-H27=108.3324 Si8-C11-H28=108.8744 Si8-C11-H29=111.419 H28-C11-H29=107.0039 Si8-C11-H30=114.4345 H28-C11-H30=107.1079 H29-C11-H30=107.6655 Si12-C13-H31=108.6643 Si12-C13-H32=113.7317 H31-C13-H32=107.1064 Si12-C13-H33=112.3407 H31-C13-H33=106.8824 H32-C13-H33=107.7741 Si12-C14-H34=108.4153 Si12-C14-H35=112.6042 H34-C14-H35=106.8196 Si12-C14-H36=114.3195 H34-C14-H36=106.0927 H35-C14-H36=108.1353 Si12-C15-H37=112.185 Si12-C15-H38=112.6874 H37-C15-H38=107.453 Si12-C15-H39=109.9064 H37-C15-H39=107.1267 H38-C15-H39=107.2024 N3-C16-H40=108.9525 N3-C16-H41=108.8075 H40-C16-H41=109.5191 N3-C16-H42=109.0323 H40-C16-H42=110.6136 H41-C16-H42=109.8826 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.612987 1.220332 0.036484 2 6 0 2.970942 1.210323 0.199756 3 7 0 3.691022 0.096347 0.015740 4 6 0 3.065747 -1.039186 -0.349250 5 6 0 1.715967 -1.081153 -0.519042 6 6 0 0.914255 0.057385 -0.306740 7 6 0 -0.587227 0.027924 -0.603638 8 14 0 -1.374313 -1.652723 0.048017 9 6 0 -1.173354 -2.994631 -1.268555 10 6 0 -3.221145 -1.574576 0.392686 11 6 0 -0.534888 -2.142684 1.665178 12 14 0 -1.616545 1.582893 -0.062049 13 6 0 -3.346802 1.473058 -0.804330 14 6 0 -0.878408 3.186050 -0.769688 15 6 0 -1.651888 1.700061 1.816755 16 6 0 5.177754 0.100729 0.178109 17 1 0 1.105927 2.141889 0.188185 18 1 0 3.506416 2.094560 0.471237 19 1 0 3.682592 -1.898848 -0.504796 20 1 0 1.281058 -2.002868 -0.827275 21 1 0 -0.667243 -0.029213 -1.694771 22 1 0 -1.688456 -3.894176 -0.936084 23 1 0 -0.153617 -3.286221 -1.501081 24 1 0 -1.643277 -2.688602 -2.201859 25 1 0 -3.517462 -2.561544 0.746227 26 1 0 -3.810424 -1.364535 -0.493623 27 1 0 -3.501122 -0.865940 1.164237 28 1 0 -1.058927 -2.997108 2.089067 29 1 0 -0.587567 -1.341079 2.398960 30 1 0 0.507376 -2.426587 1.561870 31 1 0 -3.728851 2.481096 -0.947115 32 1 0 -4.057085 0.949162 -0.177862 33 1 0 -3.348194 0.993129 -1.781343 34 1 0 -1.689940 3.886383 -0.952681 35 1 0 -0.376010 3.030334 -1.722379 36 1 0 -0.187116 3.693737 -0.101561 37 1 0 -0.654124 1.794143 2.241546 38 1 0 -2.124035 0.839005 2.281498 39 1 0 -2.214651 2.579787 2.122604 40 1 0 5.460246 -0.702416 0.840887 41 1 0 5.477726 1.043156 0.606117 42 1 0 5.637972 -0.025841 -0.790088 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5673486 0.3056239 0.2296209 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1423.5908653860 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65826777 A.U. after 10 cycles Convg = 0.4216D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000501281 -0.008028918 -0.000545777 2 6 -0.000038112 -0.000083729 0.000021911 3 7 0.000170691 0.000114015 0.000003420 4 6 -0.000021856 0.000003915 -0.000008823 5 6 -0.000034223 0.000006539 0.000009664 6 6 0.000462904 0.015253077 0.001032752 7 6 0.001347667 -0.012391046 -0.000757196 8 14 -0.000115238 -0.000024076 -0.000094027 9 6 0.000007074 -0.000007409 0.000012620 10 6 0.000028541 -0.000002185 0.000007428 11 6 0.000018198 0.000002626 0.000018234 12 14 -0.001069540 0.005184533 0.000366261 13 6 0.000016734 0.000043102 0.000029985 14 6 0.000039649 0.000067135 -0.000013219 15 6 0.000042482 -0.000023803 -0.000097107 16 6 -0.000108238 -0.000039481 -0.000000379 17 1 -0.000062128 -0.000006545 -0.000065599 18 1 -0.000010313 0.000001811 0.000020500 19 1 -0.000008794 0.000000241 -0.000018590 20 1 -0.000031432 -0.000018498 0.000031420 21 1 -0.000051521 0.000023451 -0.000006208 22 1 0.000012549 -0.000004634 0.000011332 23 1 0.000007661 0.000020102 -0.000015810 24 1 -0.000013264 -0.000007183 0.000006466 25 1 0.000005844 -0.000001093 -0.000000604 26 1 0.000031003 -0.000023718 0.000020607 27 1 -0.000054973 -0.000027758 0.000010714 28 1 0.000002561 -0.000006291 0.000001752 29 1 -0.000010757 -0.000000351 -0.000003284 30 1 -0.000010492 -0.000005422 -0.000008902 31 1 -0.000018710 0.000002875 0.000002341 32 1 0.000012124 -0.000003443 -0.000003477 33 1 -0.000051490 0.000007622 0.000020599 34 1 0.000012626 0.000049075 -0.000005550 35 1 -0.000017066 -0.000016824 0.000026749 36 1 0.000009455 -0.000042211 0.000003295 37 1 0.000003076 0.000003442 0.000003841 38 1 0.000006376 -0.000025232 -0.000001928 39 1 0.000000765 0.000002900 -0.000012081 40 1 -0.000021333 -0.000004361 -0.000011064 41 1 -0.000024703 0.000026066 0.000013073 42 1 0.000037483 -0.000018317 -0.000005339 ------------------------------------------------------------------- Cartesian Forces: Max 0.015253077 RMS 0.001958261 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000056( 1) 3 N 2 -0.000029( 2) 1 0.000135( 42) 4 C 3 -0.000091( 3) 2 -0.000245( 43) 1 -0.000073( 82) 0 5 C 4 -0.000044( 4) 3 -0.000136( 44) 2 -0.000022( 83) 0 6 C 1 0.000127( 5) 2 0.000404( 45) 3 -0.000054( 84) 0 7 C 6 0.000000( 6) 1 -0.000584( 46) 2 -0.000016( 85) 0 8 Si 7 -0.000007( 7) 6 -0.000141( 47) 1 0.000459( 86) 0 9 C 8 0.000013( 8) 7 -0.000021( 48) 6 -0.000013( 87) 0 10 C 8 -0.000022( 9) 7 0.000131( 49) 6 -0.000157( 88) 0 11 C 8 0.000012( 10) 7 -0.000026( 50) 6 0.000022( 89) 0 12 Si 7 -0.000043( 11) 6 0.000140( 51) 1 0.017450( 90) 0 13 C 12 -0.000040( 12) 7 0.000067( 52) 6 -0.000321( 91) 0 14 C 12 0.000006( 13) 7 -0.000226( 53) 6 -0.000015( 92) 0 15 C 12 0.000014( 14) 7 0.000056( 54) 6 -0.000387( 93) 0 16 C 3 -0.000003( 15) 2 -0.000292( 55) 1 -0.000001( 94) 0 17 H 1 0.000085( 16) 2 0.000059( 56) 3 -0.000013( 95) 0 18 H 2 0.000020( 17) 1 0.000024( 57) 6 -0.000003( 96) 0 19 H 4 -0.000018( 18) 3 0.000021( 58) 2 -0.000001( 97) 0 20 H 5 -0.000042( 19) 4 -0.000029( 59) 3 0.000031( 98) 0 21 H 7 0.000009( 20) 6 0.000007( 60) 1 -0.000112( 99) 0 22 H 9 0.000007( 21) 8 0.000014( 61) 7 -0.000029( 100) 0 23 H 9 -0.000007( 22) 8 0.000044( 62) 7 -0.000026( 101) 0 24 H 9 -0.000008( 23) 8 -0.000026( 63) 7 0.000012( 102) 0 25 H 10 0.000005( 24) 8 -0.000003( 64) 7 -0.000004( 103) 0 26 H 10 -0.000032( 25) 8 -0.000008( 65) 7 0.000058( 104) 0 27 H 10 0.000058( 26) 8 -0.000046( 66) 7 0.000008( 105) 0 28 H 11 0.000005( 27) 8 0.000010( 67) 7 0.000000( 106) 0 29 H 11 0.000009( 28) 8 -0.000012( 68) 7 0.000000( 107) 0 30 H 11 -0.000012( 29) 8 0.000009( 69) 7 0.000013( 108) 0 31 H 13 0.000016( 30) 12 -0.000020( 70) 7 -0.000001( 109) 0 32 H 13 0.000008( 31) 12 0.000001( 71) 7 -0.000019( 110) 0 33 H 13 -0.000029( 32) 12 -0.000030( 72) 7 -0.000087( 111) 0 34 H 14 0.000008( 33) 12 0.000035( 73) 7 -0.000092( 112) 0 35 H 14 -0.000011( 34) 12 0.000034( 74) 7 -0.000057( 113) 0 36 H 14 0.000014( 35) 12 -0.000083( 75) 7 -0.000012( 114) 0 37 H 15 0.000002( 36) 12 -0.000010( 76) 7 -0.000004( 115) 0 38 H 15 0.000021( 37) 12 0.000030( 77) 7 0.000005( 116) 0 39 H 15 0.000005( 38) 12 -0.000013( 78) 7 0.000019( 117) 0 40 H 16 -0.000013( 39) 3 -0.000015( 79) 2 -0.000037( 118) 0 41 H 16 0.000024( 40) 3 0.000013( 80) 2 -0.000057( 119) 0 42 H 16 -0.000005( 41) 3 -0.000009( 81) 2 -0.000080( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.017450112 RMS 0.001596698 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 73 out of a maximum of 130 on scan point 19 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 65 64 66 67 68 69 70 71 72 73 Trust test= 4.32D-01 RLast= 1.11D-01 DXMaxT set to 1.02D-01 Eigenvalues --- 0.00045 0.00224 0.00375 0.00529 0.00661 Eigenvalues --- 0.00809 0.01623 0.03009 0.03654 0.04196 Eigenvalues --- 0.06039 0.07501 0.07799 0.07874 0.07979 Eigenvalues --- 0.08246 0.08289 0.08381 0.08472 0.08893 Eigenvalues --- 0.09045 0.09327 0.09544 0.09708 0.10071 Eigenvalues --- 0.10604 0.11834 0.13185 0.14075 0.15912 Eigenvalues --- 0.17167 0.17804 0.18318 0.18508 0.18757 Eigenvalues --- 0.18960 0.19596 0.19838 0.20034 0.20181 Eigenvalues --- 0.20675 0.21776 0.22055 0.22694 0.23269 Eigenvalues --- 0.23577 0.24508 0.26885 0.28438 0.29509 Eigenvalues --- 0.30031 0.30207 0.30378 0.30756 0.31230 Eigenvalues --- 0.31716 0.31761 0.31993 0.32491 0.32663 Eigenvalues --- 0.33140 0.33331 0.33396 0.33727 0.33928 Eigenvalues --- 0.34148 0.34267 0.34741 0.35120 0.35181 Eigenvalues --- 0.35651 0.36405 0.36619 0.37423 0.37623 Eigenvalues --- 0.38172 0.38387 0.38414 0.38427 0.38462 Eigenvalues --- 0.38499 0.38527 0.38549 0.38624 0.38641 Eigenvalues --- 0.38698 0.38850 0.39141 0.39290 0.39370 Eigenvalues --- 0.39555 0.40020 0.40229 0.40625 0.40823 Eigenvalues --- 0.41174 0.41253 0.41299 0.41315 0.41613 Eigenvalues --- 0.43232 0.44585 0.46459 0.47277 0.49133 Eigenvalues --- 0.51377 0.51790 0.54023 0.56297 0.58112 Eigenvalues --- 0.61627 0.68887 0.74357 0.79370 0.83981 Eigenvalues --- 1.16294 2.15456 3.50413 24.157701000.00000 RFO step: Lambda=-1.39003999D-05. Quartic linear search produced a step of -0.21281. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.58471 0.00006 -0.00002 0.00009 0.00007 2.58478 r2 2.53062 -0.00003 0.00002 -0.00014 -0.00012 2.53050 r3 2.54491 -0.00009 -0.00002 0.00018 0.00016 2.54507 r4 2.57204 -0.00004 0.00001 -0.00014 -0.00013 2.57191 r5 2.64459 0.00013 0.00000 -0.00020 -0.00020 2.64439 r6 2.89287 0.00000 -0.00003 -0.00013 -0.00016 2.89271 r7 3.71692 -0.00001 0.00005 0.00031 0.00036 3.71728 r8 3.57276 0.00001 -0.00003 0.00006 0.00002 3.57279 r9 3.55333 -0.00002 0.00003 -0.00005 -0.00002 3.55331 r10 3.56548 0.00001 0.00002 0.00022 0.00024 3.56572 r11 3.66954 -0.00004 0.00005 0.00016 0.00021 3.66975 r12 3.56394 -0.00004 0.00001 -0.00009 -0.00009 3.56386 r13 3.59332 0.00001 -0.00018 -0.00025 -0.00042 3.59290 r14 3.55795 0.00001 0.00001 -0.00003 -0.00002 3.55793 r15 2.82623 0.00000 -0.00001 -0.00005 -0.00006 2.82618 r16 2.00826 0.00009 -0.00003 0.00002 -0.00001 2.00826 r17 2.01972 0.00002 0.00000 -0.00002 -0.00002 2.01970 r18 2.02096 -0.00002 0.00000 0.00001 0.00002 2.02097 r19 2.01210 -0.00004 -0.00002 0.00007 0.00005 2.01215 r20 2.07030 0.00001 0.00006 -0.00026 -0.00020 2.07009 r21 2.05716 0.00001 0.00000 0.00001 0.00001 2.05716 r22 2.05186 -0.00001 0.00001 -0.00006 -0.00005 2.05181 r23 2.05758 -0.00001 0.00000 0.00001 0.00001 2.05759 r24 2.05876 0.00001 0.00000 0.00005 0.00005 2.05881 r25 2.05008 -0.00003 0.00002 -0.00010 -0.00008 2.05000 r26 2.04915 0.00006 -0.00004 0.00013 0.00009 2.04924 r27 2.05654 0.00000 -0.00001 0.00000 -0.00001 2.05653 r28 2.05606 0.00001 -0.00001 0.00007 0.00006 2.05612 r29 2.05067 -0.00001 0.00004 -0.00019 -0.00015 2.05052 r30 2.05493 0.00002 0.00000 0.00007 0.00007 2.05500 r31 2.04530 0.00001 -0.00004 -0.00006 -0.00010 2.04520 r32 2.05702 -0.00003 0.00003 -0.00001 0.00002 2.05704 r33 2.05497 0.00001 0.00003 0.00013 0.00017 2.05514 r34 2.05648 -0.00001 0.00003 0.00004 0.00007 2.05655 r35 2.05453 0.00001 -0.00007 -0.00028 -0.00035 2.05418 r36 2.05697 0.00000 0.00000 0.00004 0.00004 2.05701 r37 2.05305 0.00002 -0.00002 -0.00001 -0.00003 2.05302 r38 2.05639 0.00000 0.00000 0.00001 0.00001 2.05640 r39 2.03891 -0.00001 0.00003 0.00017 0.00020 2.03911 r40 2.03648 0.00002 0.00000 -0.00001 -0.00001 2.03646 r41 2.03988 -0.00001 -0.00003 -0.00013 -0.00017 2.03971 a1 2.12180 0.00013 -0.00001 -0.00007 -0.00008 2.12172 a2 2.08173 -0.00025 0.00000 0.00001 0.00001 2.08174 a3 2.11795 -0.00014 0.00001 0.00004 0.00005 2.11800 a4 2.11636 0.00040 0.00000 0.00009 0.00010 2.11646 a5 2.15708 -0.00058 -0.00003 -0.00043 -0.00047 2.15662 a6 1.92269 -0.00014 0.00011 -0.00158 -0.00147 1.92122 a7 1.91052 -0.00002 0.00017 -0.00125 -0.00108 1.90943 a8 2.00231 0.00013 0.00014 0.00077 0.00092 2.00323 a9 1.90479 -0.00003 -0.00035 0.00103 0.00068 1.90547 a10 2.03802 0.00014 0.00037 0.00026 0.00064 2.03865 a11 1.90700 0.00007 -0.00034 0.00018 -0.00016 1.90684 a12 1.94504 -0.00023 0.00048 0.00168 0.00216 1.94720 a13 1.91569 0.00006 0.00001 -0.00034 -0.00034 1.91536 a14 2.11435 -0.00029 0.00002 0.00034 0.00036 2.11471 a15 2.05219 0.00006 0.00003 0.00016 0.00019 2.05238 a16 2.11962 0.00002 0.00002 -0.00002 0.00000 2.11961 a17 2.03690 0.00002 0.00000 -0.00008 -0.00008 2.03682 a18 2.05768 -0.00003 -0.00002 0.00002 0.00000 2.05768 a19 1.83983 0.00001 -0.00020 0.00091 0.00071 1.84054 a20 1.90025 0.00001 0.00008 0.00056 0.00065 1.90090 a21 2.02591 0.00004 -0.00011 0.00047 0.00036 2.02627 a22 1.93001 -0.00003 -0.00003 -0.00093 -0.00096 1.92905 a23 1.86395 0.00000 -0.00003 -0.00024 -0.00026 1.86369 a24 1.97338 -0.00001 -0.00013 0.00014 0.00001 1.97339 a25 1.99454 -0.00005 0.00018 0.00000 0.00018 1.99472 a26 1.90022 0.00001 0.00010 -0.00061 -0.00051 1.89970 a27 1.94463 -0.00001 0.00012 -0.00025 -0.00013 1.94450 a28 1.99726 0.00001 -0.00020 0.00090 0.00070 1.99796 a29 1.89655 -0.00002 0.00006 -0.00076 -0.00070 1.89585 a30 1.98499 0.00000 0.00013 0.00038 0.00050 1.98550 a31 1.96072 -0.00003 -0.00014 0.00019 0.00005 1.96076 a32 1.89220 0.00004 -0.00040 -0.00083 -0.00122 1.89098 a33 1.96531 0.00003 -0.00029 -0.00072 -0.00101 1.96431 a34 1.99525 -0.00008 0.00074 0.00179 0.00253 1.99778 a35 1.95800 -0.00001 -0.00015 0.00002 -0.00013 1.95786 a36 1.96677 0.00003 0.00011 0.00034 0.00045 1.96721 a37 1.91823 -0.00001 0.00006 -0.00043 -0.00037 1.91786 a38 1.90158 -0.00001 0.00005 0.00021 0.00026 1.90184 a39 1.89905 0.00001 0.00000 -0.00001 -0.00001 1.89904 a40 1.90297 -0.00001 -0.00004 -0.00020 -0.00024 1.90273 d1 0.00947 -0.00007 -0.00003 -0.00011 -0.00013 0.00934 d2 -0.01396 -0.00002 0.00006 0.00005 0.00011 -0.01385 d3 0.02088 -0.00005 -0.00002 0.00027 0.00026 0.02113 d4 3.22331 -0.00002 -0.00023 0.00186 0.00163 3.22494 d6 4.79201 -0.00001 0.00075 -0.00535 -0.00460 4.78740 d7 2.73404 -0.00016 0.00077 -0.00599 -0.00523 2.72882 d8 0.64140 0.00002 0.00062 -0.00480 -0.00418 0.63722 d10 2.95825 -0.00032 -0.00015 -0.00236 -0.00251 2.95575 d11 0.94102 -0.00002 0.00017 -0.00163 -0.00147 0.93955 d12 5.11419 -0.00039 0.00016 -0.00291 -0.00275 5.11144 d13 3.12642 0.00000 0.00104 0.00455 0.00559 3.13201 d14 3.15321 -0.00001 0.00012 0.00036 0.00048 3.15369 d15 3.15223 0.00000 -0.00009 0.00010 0.00001 3.15223 d16 3.11991 0.00000 0.00005 -0.00025 -0.00019 3.11971 d17 3.12060 0.00003 -0.00009 -0.00034 -0.00043 3.12017 d18 8.07623 -0.00011 -0.00027 0.00229 0.00202 8.07825 d19 3.22820 -0.00003 -0.00223 -0.00931 -0.01154 3.21666 d20 1.12680 -0.00003 -0.00232 -0.01071 -0.01303 1.11378 d21 5.27201 0.00001 -0.00220 -0.00965 -0.01185 5.26017 d22 3.14510 0.00000 -0.00005 0.00586 0.00581 3.15091 d23 1.09524 0.00006 0.00006 0.00593 0.00600 1.10124 d24 5.20463 0.00001 0.00004 0.00569 0.00574 5.21037 d25 3.01285 0.00000 -0.00201 -0.00211 -0.00413 3.00873 d26 0.95719 0.00000 -0.00217 -0.00141 -0.00358 0.95361 d27 5.10356 0.00001 -0.00209 -0.00206 -0.00415 5.09941 d28 3.63817 0.00000 -0.00190 -0.00083 -0.00273 3.63544 d29 1.55797 -0.00002 -0.00201 -0.00045 -0.00246 1.55551 d30 5.69850 -0.00009 -0.00196 -0.00117 -0.00314 5.69537 d31 2.58297 -0.00009 0.00543 0.01047 0.01591 2.59887 d32 0.52404 -0.00006 0.00581 0.01159 0.01740 0.54144 d33 4.64427 -0.00001 0.00549 0.01086 0.01636 4.66062 d34 1.04749 0.00000 0.00036 0.00372 0.00408 1.05157 d35 -1.07196 0.00000 0.00035 0.00355 0.00390 -1.06807 d36 3.12569 0.00002 0.00023 0.00354 0.00377 3.12946 d37 -4.03457 -0.00004 -0.01171 -0.05523 -0.06693 -4.10150 d38 0.16555 -0.00006 -0.01201 -0.05656 -0.06856 0.09699 d39 -1.92600 -0.00008 -0.01173 -0.05503 -0.06676 -1.99276 d5 10.04151 0.00046 -0.00088 0.00432 0.00345 10.04496 d9 6.02139 0.01745 0.00000 0.00000 0.00000 6.02139 Item Value Threshold Converged? Maximum Force 0.000584 0.002500 YES RMS Force 0.000110 0.001667 YES Maximum Displacement 0.068562 0.010000 NO RMS Displacement 0.011284 0.006667 NO Predicted change in Energy=-6.923030D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.367807( 1) 3 3 N 2 1.339084( 2) 1 121.566( 42) 4 4 C 3 1.346793( 3) 2 119.275( 43) 1 0.535( 82) 0 5 5 C 4 1.360997( 4) 3 121.352( 44) 2 -0.793( 83) 0 6 6 C 1 1.399350( 5) 2 121.264( 45) 3 1.211( 84) 0 7 7 C 6 1.530754( 6) 1 123.565( 46) 2 184.776( 85) 0 8 8 Si 7 1.967099( 7) 6 110.078( 47) 1 575.534( 86) 0 9 9 C 8 1.890638( 8) 7 109.403( 48) 6 274.298( 87) 0 10 10 C 8 1.880332( 9) 7 114.777( 49) 6 156.350( 88) 0 11 11 C 8 1.886898( 10) 7 109.175( 50) 6 36.510( 89) 0 12 12 Si 7 1.941950( 11) 6 116.806( 51) 1 345.000( 90) 0 13 13 C 12 1.885912( 12) 7 109.254( 52) 6 169.352( 91) 0 14 14 C 12 1.901279( 13) 7 111.566( 53) 6 53.832( 92) 0 15 15 C 12 1.882774( 14) 7 109.742( 54) 6 292.864( 93) 0 16 16 C 3 1.495548( 15) 2 121.164( 55) 1 179.451( 94) 0 17 17 H 1 1.062723( 16) 2 117.593( 56) 3 180.693( 95) 0 18 18 H 2 1.068780( 17) 1 121.445( 57) 6 180.610( 96) 0 19 19 H 4 1.069452( 18) 3 116.701( 58) 2 178.746( 97) 0 20 20 H 5 1.064785( 19) 4 117.896( 59) 3 178.772( 98) 0 21 21 H 7 1.095447( 20) 6 105.455( 60) 1 462.850( 99) 0 22 22 H 9 1.088602( 21) 8 108.914( 61) 7 184.301(100) 0 23 23 H 9 1.085771( 22) 8 116.097( 62) 7 63.815(101) 0 24 24 H 9 1.088830( 23) 8 110.526( 63) 7 301.385(102) 0 25 25 H 10 1.089476( 24) 8 106.781( 64) 7 180.534(103) 0 26 26 H 10 1.084812( 25) 8 113.067( 65) 7 63.096(104) 0 27 27 H 10 1.084411( 26) 8 114.289( 66) 7 298.532(105) 0 28 28 H 11 1.088270( 27) 8 108.845( 67) 7 172.387(106) 0 29 29 H 11 1.088051( 28) 8 111.412( 68) 7 54.638(107) 0 30 30 H 11 1.085086( 29) 8 114.475( 69) 7 292.175(108) 0 31 31 H 13 1.087461( 30) 12 108.624( 70) 7 208.295(109) 0 32 32 H 13 1.082276( 31) 12 113.761( 71) 7 89.124(110) 0 33 33 H 13 1.088537( 32) 12 112.343( 72) 7 326.320(111) 0 34 34 H 14 1.087534( 33) 12 108.345( 73) 7 148.904(112) 0 35 35 H 14 1.088280( 34) 12 112.546( 74) 7 31.022(113) 0 36 36 H 14 1.087024( 35) 12 114.464( 75) 7 267.034(114) 0 37 37 H 15 1.088521( 36) 12 112.177( 76) 7 60.251(115) 0 38 38 H 15 1.086412( 37) 12 112.713( 77) 7 -61.196(116) 0 39 39 H 15 1.088198( 38) 12 109.885( 78) 7 179.305(117) 0 40 40 H 16 1.079049( 39) 3 108.967( 79) 2 -234.999(118) 0 41 41 H 16 1.077649( 40) 3 108.807( 80) 2 5.557(119) 0 42 42 H 16 1.079368( 41) 3 109.018( 81) 2 -114.177(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.367807 3 7 0 1.140955 0.000000 2.068784 4 6 0 2.317037 0.010973 1.412613 5 6 0 2.369216 0.005959 0.052626 6 6 0 1.195877 -0.025278 -0.726237 7 6 0 1.261866 0.079541 -2.251972 8 14 0 2.720962 -1.043940 -2.943568 9 6 0 4.340311 -0.069236 -2.896955 10 6 0 2.520608 -1.581570 -4.734228 11 6 0 2.833443 -2.618930 -1.910545 12 14 0 -0.398389 -0.194664 -3.221267 13 6 0 -0.154161 0.298631 -5.025062 14 6 0 -1.776791 0.949391 -2.584080 15 6 0 -0.952792 -1.984746 -3.039398 16 6 0 1.130495 0.012267 3.564245 17 1 0 -0.941783 0.011396 -0.492235 18 1 0 -0.911771 0.009568 1.925366 19 1 0 3.201982 0.031427 2.012765 20 1 0 3.328161 0.035373 -0.409247 21 1 0 1.574706 1.108420 -2.460639 22 1 0 5.126648 -0.669460 -3.351334 23 1 0 4.695903 0.219343 -1.912487 24 1 0 4.255603 0.840382 -3.489383 25 1 0 3.385752 -2.197925 -4.976279 26 1 0 2.518792 -0.749431 -5.430187 27 1 0 1.640110 -2.185853 -4.922677 28 1 0 3.547377 -3.295005 -2.376971 29 1 0 1.878750 -3.139650 -1.874972 30 1 0 3.162150 -2.463471 -0.888196 31 1 0 -1.109387 0.627404 -5.427582 32 1 0 0.195357 -0.509341 -5.654617 33 1 0 0.538970 1.130554 -5.136357 34 1 0 -2.439207 1.182619 -3.414464 35 1 0 -1.393371 1.897263 -2.211412 36 1 0 -2.404383 0.511417 -1.812116 37 1 0 -1.126244 -2.257591 -2.000000 38 1 0 -0.233248 -2.690074 -3.445675 39 1 0 -1.889530 -2.137999 -3.571572 40 1 0 1.709156 -0.823620 3.925894 41 1 0 0.112288 -0.078632 3.905303 42 1 0 1.550618 0.943979 3.911296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367807 0.000000 3 N 2.362551 1.339084 0.000000 4 C 2.713716 2.317496 1.346793 0.000000 5 C 2.369808 2.709783 2.360838 1.360997 0.000000 6 C 1.399350 2.411593 2.795675 2.415159 1.408662 7 C 2.582636 3.834244 4.323179 3.814088 2.557891 8 Si 4.142227 5.203980 5.358163 4.500257 3.194244 9 C 5.218758 6.085334 5.907558 4.761559 3.548365 10 C 5.591756 6.788936 7.119394 6.353053 5.045506 11 C 4.305505 5.063080 5.055529 4.269243 3.310527 12 Si 3.251641 4.610446 5.512904 5.374818 4.291650 13 C 5.036288 6.401697 7.217282 6.901682 5.677676 14 C 3.276553 4.435734 5.573484 5.797724 5.003164 15 C 3.752995 4.926508 5.866559 5.873251 4.955730 16 C 3.739253 2.470326 1.495548 2.457114 3.723700 17 H 1.062723 2.084908 3.301022 3.774699 3.355535 18 H 2.130364 1.068780 2.057752 3.269269 3.777836 19 H 3.782182 3.266442 2.062028 1.069452 2.129858 20 H 3.353415 3.773040 3.305414 2.083780 1.064785 21 H 3.124586 4.285474 4.683205 4.093595 2.857126 22 H 6.161342 7.000070 6.761036 5.572440 4.432444 23 H 5.075157 5.732359 5.341937 4.093740 3.052977 24 H 5.567063 6.512196 6.426546 5.336245 4.098846 25 H 6.407616 7.519416 7.713813 6.843926 5.583936 26 H 6.032652 7.288256 7.661243 6.887875 5.536625 27 H 5.630334 6.858433 7.342182 6.739449 5.485369 28 H 5.393601 6.120809 6.034291 5.177274 4.264665 29 H 4.111280 4.889041 5.094601 4.574575 3.721700 30 H 4.105700 4.599721 4.347143 3.482931 2.758981 31 H 5.575215 6.913877 7.851954 7.675196 6.520702 32 H 5.680870 7.043581 7.797725 7.397161 6.128933 33 H 5.286852 6.623654 7.318100 6.877789 5.616053 34 H 4.359689 5.497130 6.654484 6.877157 6.043689 35 H 3.229773 4.283912 5.323767 5.518947 4.781209 36 H 3.053910 4.019268 5.281321 5.739436 5.149757 37 H 3.219494 4.208000 5.176090 5.352429 4.642755 38 H 4.377622 5.519104 6.287622 6.115764 5.126356 39 H 4.571377 5.704281 6.750444 6.866978 5.989014 40 H 4.360299 3.184866 2.109517 2.717103 4.015730 41 H 3.907708 2.541196 2.106452 3.329032 4.465871 42 H 4.312047 3.124876 2.110396 2.775125 4.054543 6 7 8 9 10 6 C 0.000000 7 C 1.530754 0.000000 8 Si 2.877519 1.967099 0.000000 9 C 3.821179 3.148803 1.890638 0.000000 10 C 4.498994 3.241190 1.880332 2.995671 0.000000 11 C 3.288045 3.141364 1.886898 3.121633 3.024429 12 Si 2.965729 1.941950 3.244802 4.751440 3.568347 13 C 4.517457 3.121404 3.794923 4.986426 3.282396 14 C 3.638449 3.178108 4.932787 6.209221 5.431071 15 C 3.715778 3.128264 3.793517 5.630844 3.885808 16 C 4.291144 5.818089 6.782094 7.215030 8.563725 17 H 2.150742 2.820883 4.531939 5.804282 5.702647 18 H 3.387387 4.709538 6.165481 7.130593 7.659186 19 H 3.395556 4.685546 5.094412 5.040960 6.970505 20 H 2.156571 2.768964 2.820708 2.687765 4.687441 21 H 2.106403 1.095447 2.485916 3.037403 3.646914 22 H 4.770436 4.087314 2.468568 1.088602 3.088006 23 H 3.703675 3.453607 2.561133 1.085771 3.992169 24 H 4.212632 3.327541 2.490724 1.088830 3.228885 25 H 5.251553 4.137583 2.430132 3.125075 1.089476 26 H 4.939802 3.516832 2.512147 3.193409 1.084812 27 H 4.740837 3.522463 2.527662 3.984307 1.084411 28 H 4.352653 4.077590 2.463998 3.362248 3.089786 29 H 3.388986 3.299374 2.498644 4.065855 3.318876 30 H 3.136438 3.455123 2.536586 3.339990 3.997660 31 H 5.276636 4.000937 4.861614 6.048850 4.305481 32 H 5.052157 3.614169 3.743563 4.997904 2.720952 33 H 4.606151 3.153868 3.781248 4.572156 3.382930 34 H 4.679681 4.033127 5.639739 6.913525 5.829432 35 H 3.550509 3.218081 5.110232 6.100180 5.812582 36 H 3.798558 3.717710 5.474348 6.856014 6.097119 37 H 3.463804 3.350932 4.142978 5.956228 4.607878 38 H 4.066802 3.366164 3.418951 5.299748 3.236182 39 H 4.698857 4.073098 4.779958 6.598925 4.594638 40 H 4.747960 6.259536 6.947072 7.351417 8.731017 41 H 4.756908 6.265667 7.392161 8.009181 9.093971 42 H 4.751001 6.230289 7.232613 7.427063 9.058938 11 12 13 14 15 11 C 0.000000 12 Si 4.247328 0.000000 13 C 5.209430 1.885912 0.000000 14 C 5.868630 1.901279 3.002468 0.000000 15 C 4.001509 1.882774 3.129615 3.081469 0.000000 16 C 6.308451 6.958698 8.689565 6.865305 7.206680 17 H 4.814826 2.790224 4.609704 2.439854 3.236162 18 H 5.970749 5.176206 6.997570 4.686857 5.350500 19 H 4.748954 6.356798 7.801673 6.838261 6.844812 20 H 3.089330 4.674136 5.788058 5.623688 5.415269 21 H 3.972425 2.483885 3.197030 3.357537 4.036197 22 H 3.336928 5.546925 5.623656 7.132098 6.227910 23 H 3.394783 5.275994 5.763464 6.548264 6.167308 24 H 4.059816 4.775233 4.700832 6.100921 5.942325 25 H 3.143409 4.627401 4.331992 6.502312 4.756040 26 H 3.997738 3.700951 2.899523 5.425712 4.392468 27 H 3.268722 3.318901 3.066357 5.193650 3.210970 28 H 1.088270 5.088616 5.798964 6.812089 4.733614 29 H 1.088051 3.958639 5.087000 5.530468 3.272204 30 H 1.085086 4.823707 5.978360 6.238332 4.667933 31 H 6.201141 2.459500 1.087461 2.938471 3.542778 32 H 5.042613 2.524430 1.082276 3.930072 3.214722 33 H 5.452440 2.510460 1.088537 3.451041 4.040753 34 H 6.671911 2.469650 2.932047 1.087534 3.518851 35 H 6.192938 2.527045 3.465241 1.088280 3.993703 36 H 6.102752 2.551131 3.928333 1.087024 3.137541 37 H 3.977147 2.505381 4.078016 3.324018 1.088521 38 H 3.430202 2.510917 3.381283 4.046057 1.086412 39 H 5.029591 2.474423 3.325855 3.243429 1.088198 40 H 6.208959 7.477917 9.211461 7.594416 7.546487 41 H 6.905207 7.145786 8.942301 6.836486 7.279872 42 H 6.945055 7.481216 9.120375 7.298054 7.947115 16 17 18 19 20 16 C 0.000000 17 H 4.555147 0.000000 18 H 2.618546 2.417788 0.000000 19 H 2.588149 4.842129 4.114739 0.000000 20 H 4.540805 4.270818 4.840259 2.425300 0.000000 21 H 6.139878 3.377986 5.160144 4.880501 2.904178 22 H 8.016185 6.742689 8.047803 5.741876 3.519548 23 H 6.538319 5.817547 6.798465 4.204131 2.040660 24 H 7.759236 6.056643 7.530705 5.660226 3.315935 25 H 9.105586 6.611755 8.424633 7.338292 5.084164 26 H 9.132763 6.077647 8.151626 7.514920 5.145953 27 H 8.781759 5.578789 7.630705 7.446887 5.306073 28 H 7.216468 5.885327 7.022414 5.518535 3.874456 29 H 6.330841 4.449321 5.669846 5.188562 3.785487 30 H 5.484627 4.808744 5.534337 3.826444 2.549739 31 H 9.287003 4.976465 7.381506 8.619853 6.725030 32 H 9.280839 5.311726 7.677965 8.253543 6.133929 33 H 8.792095 5.001300 7.295834 7.707766 5.596836 34 H 7.925584 3.486182 5.676522 7.912210 6.603790 35 H 6.578855 2.591524 4.572556 6.514774 5.385843 36 H 6.453663 2.032561 4.055677 6.803781 5.920872 37 H 6.419185 2.730509 4.538117 6.330515 5.256416 38 H 7.635536 4.064821 6.049507 7.000138 5.415865 39 H 8.041398 3.873040 5.982005 7.862234 6.476739 40 H 1.079049 5.219635 3.400819 2.572877 4.706644 41 H 1.077649 4.522998 2.230835 3.624917 5.382395 42 H 1.079368 5.145178 3.298546 2.676597 4.759445 21 22 23 24 25 21 H 0.000000 22 H 4.070687 0.000000 23 H 3.291322 1.745220 0.000000 24 H 2.883985 1.748542 1.751043 0.000000 25 H 4.532136 2.829730 4.116613 3.492680 0.000000 26 H 3.627827 3.336006 4.248829 3.051351 1.748081 27 H 4.113167 4.113941 4.917731 4.248910 1.746506 28 H 4.825825 3.215115 3.726325 4.340561 2.825971 29 H 4.299018 4.339392 4.384130 4.908810 3.574354 30 H 4.213189 3.625572 3.255620 4.344797 4.102797 31 H 4.029700 6.699313 6.798808 5.708336 5.328455 32 H 3.836828 5.445033 5.898256 4.795372 3.672884 33 H 2.869269 5.241483 5.338889 4.075548 4.382758 34 H 4.126352 7.789502 7.354837 6.703971 6.913573 35 H 3.081212 7.099164 6.323292 5.887369 6.874233 36 H 4.075554 7.776894 7.106999 6.875817 7.132890 37 H 4.340201 6.591428 6.327737 6.385921 5.405544 38 H 4.320596 5.728897 5.925530 5.711026 3.960066 39 H 4.875894 7.171601 7.188710 6.829362 5.459432 40 H 6.673729 8.041210 6.640416 8.014963 9.162335 41 H 6.638748 8.840343 7.412489 8.526020 9.699973 42 H 6.374102 8.254512 6.658405 7.880211 9.603555 26 27 28 29 30 26 H 0.000000 27 H 1.758680 0.000000 28 H 4.106100 3.368754 0.000000 29 H 4.331553 3.202372 1.749415 0.000000 30 H 4.897094 4.320963 1.748228 1.754441 0.000000 31 H 3.880639 3.965990 6.810064 5.978353 6.957411 32 H 2.346564 2.331038 5.453341 4.902862 5.944683 33 H 2.745975 3.500960 6.020822 5.537715 6.151826 34 H 5.690141 5.501103 7.547496 6.300540 7.145013 35 H 5.715813 5.764096 7.169243 6.015851 6.443576 36 H 6.238415 5.771376 7.087408 5.628452 6.378862 37 H 5.227525 4.024911 4.802194 3.134271 4.434954 38 H 3.908722 2.438288 3.975072 2.670162 4.256851 39 H 4.981554 3.779701 5.685569 4.252257 5.729390 40 H 9.391340 8.953081 7.015191 6.248424 5.289212 41 H 9.663985 9.203687 7.849322 6.775087 6.161716 42 H 9.542971 9.372456 7.842087 7.089753 6.102694 31 32 33 34 35 31 H 0.000000 32 H 1.745305 0.000000 33 H 1.747871 1.753830 0.000000 34 H 2.475748 3.849927 3.440517 0.000000 35 H 3.469430 4.491265 3.588465 1.746947 0.000000 36 H 3.842143 4.750306 4.482993 1.737598 1.761293 37 H 4.480156 4.261365 4.908075 3.944569 4.168796 38 H 3.962478 3.133484 4.248756 4.457015 4.890087 39 H 3.420651 3.367248 4.362294 3.369471 4.287138 40 H 9.876091 9.704460 9.344117 8.666878 7.395634 41 H 9.438947 9.569978 9.132130 7.853654 6.601922 42 H 9.715477 9.770136 9.105947 8.345203 6.860276 36 37 38 39 40 36 H 0.000000 37 H 3.055543 0.000000 38 H 4.199034 1.753414 0.000000 39 H 3.221826 1.751213 1.750402 0.000000 40 H 7.185283 6.723985 7.848351 8.419627 0.000000 41 H 6.274605 6.415171 7.808707 8.009490 1.762220 42 H 6.970408 7.235956 8.397234 8.793550 1.774755 41 42 41 H 0.000000 42 H 1.764812 0.000000 Interatomic angles: C1-C2-N3=121.5656 C2-N3-C4=119.2748 N3-C4-C5=121.3523 C2-C1-C6=121.264 C1-C6-C7=123.5651 C6-C7-Si8=110.0779 C7-Si8-C9=109.4025 C7-Si8-C10=114.7765 C9-Si8-C10=105.1975 C7-Si8-C11=109.1754 C9-Si8-C11=111.4548 C10-Si8-C11=106.8014 C6-C7-Si12=116.8062 Si8-C7-Si12=112.2112 C7-Si12-C13=109.2537 C7-Si12-C14=111.5664 C13-Si12-C14=104.8943 C7-Si12-C15=109.7418 C13-Si12-C15=112.285 C14-Si12-C15=109.0414 C2-N3-C16=121.1637 C4-N3-C16=119.5526 C2-C1-H17=117.5927 C6-C1-H17=121.1413 C1-C2-H18=121.4449 N3-C2-H18=116.9869 N3-C4-H19=116.7009 C5-C4-H19=121.9451 C4-C5-H20=117.8964 C6-C7-H21=105.4553 Si8-C7-H21=104.9294 Si12-C7-H21=106.3616 Si8-C9-H22=108.9136 Si8-C9-H23=116.0965 H22-C9-H23=106.7641 Si8-C9-H24=110.5265 H22-C9-H24=106.8407 H23-C9-H24=107.2638 Si8-C10-H25=106.7814 Si8-C10-H26=113.0669 H25-C10-H26=107.0233 Si8-C10-H27=114.2889 H25-C10-H27=106.9123 H26-C10-H27=108.337 Si8-C11-H28=108.845 Si8-C11-H29=111.4115 H28-C11-H29=106.9968 Si8-C11-H30=114.4746 H28-C11-H30=107.1028 H29-C11-H30=107.6718 Si12-C13-H31=108.624 Si12-C13-H32=113.7606 H31-C13-H32=107.1017 Si12-C13-H33=112.3434 H31-C13-H33=106.8832 H32-C13-H33=107.7849 Si12-C14-H34=108.3452 Si12-C14-H35=112.5465 H34-C14-H35=106.8147 Si12-C14-H36=114.4644 H34-C14-H36=106.0805 H35-C14-H36=108.1287 Si12-C15-H37=112.1774 Si12-C15-H38=112.713 H37-C15-H38=107.451 Si12-C15-H39=109.8851 H37-C15-H39=107.1278 H38-C15-H39=107.2064 N3-C16-H40=108.9675 N3-C16-H41=108.807 H40-C16-H41=109.5894 N3-C16-H42=109.0183 H40-C16-H42=110.621 H41-C16-H42=109.8045 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.611861 1.220347 0.038482 2 6 0 2.969917 1.211823 0.201291 3 7 0 3.691431 0.099444 0.013731 4 6 0 3.067541 -1.035973 -0.354291 5 6 0 1.717830 -1.079366 -0.523729 6 6 0 0.914605 0.057498 -0.307633 7 6 0 -0.586505 0.027920 -0.605965 8 14 0 -1.372047 -1.652672 0.048261 9 6 0 -1.175416 -2.993098 -1.270490 10 6 0 -3.217367 -1.575161 0.401017 11 6 0 -0.528258 -2.143959 1.662894 12 14 0 -1.618148 1.580882 -0.062650 13 6 0 -3.345867 1.472592 -0.810929 14 6 0 -0.882413 3.188356 -0.762353 15 6 0 -1.659550 1.691231 1.816431 16 6 0 5.177433 0.103208 0.182393 17 1 0 1.103393 2.140721 0.192595 18 1 0 3.504217 2.096074 0.474994 19 1 0 3.685614 -1.894228 -0.512764 20 1 0 1.284154 -2.000729 -0.834828 21 1 0 -0.666231 -0.029211 -1.697012 22 1 0 -1.679228 -3.897044 -0.932689 23 1 0 -0.156224 -3.275735 -1.515978 24 1 0 -1.659025 -2.690212 -2.197816 25 1 0 -3.510490 -2.560810 0.760925 26 1 0 -3.810985 -1.370606 -0.483625 27 1 0 -3.494922 -0.863028 1.170286 28 1 0 -1.054532 -2.995607 2.089583 29 1 0 -0.575266 -1.341239 2.395892 30 1 0 0.512359 -2.432470 1.556637 31 1 0 -3.728405 2.481153 -0.948915 32 1 0 -4.057703 0.944398 -0.189944 33 1 0 -3.343462 0.998572 -1.790833 34 1 0 -1.694398 3.892442 -0.928703 35 1 0 -0.392852 3.039741 -1.722871 36 1 0 -0.181272 3.688564 -0.099168 37 1 0 -0.663386 1.788127 2.244387 38 1 0 -2.129403 0.826783 2.277149 39 1 0 -2.226836 2.567689 2.123324 40 1 0 5.451595 -0.660347 0.893845 41 1 0 5.482631 1.068211 0.552462 42 1 0 5.640489 -0.084745 -0.774314 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5675356 0.3055681 0.2296718 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1423.6503482922 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65827515 A.U. after 10 cycles Convg = 0.7509D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000509455 -0.008114961 -0.000569882 2 6 -0.000009341 -0.000093957 0.000018114 3 7 0.000006010 0.000080834 -0.000008143 4 6 0.000001015 -0.000003583 0.000016254 5 6 -0.000011217 -0.000047624 -0.000013651 6 6 0.000334689 0.015584297 0.001085531 7 6 0.001223050 -0.012713478 -0.000785228 8 14 0.000020462 0.000082143 -0.000100728 9 6 -0.000009146 -0.000041510 -0.000055038 10 6 -0.000015289 0.000003209 -0.000026839 11 6 -0.000054852 0.000035840 0.000031540 12 14 -0.001052401 0.005150160 0.000350474 13 6 0.000046182 0.000053384 0.000042966 14 6 0.000047109 0.000120274 -0.000041924 15 6 -0.000004655 -0.000037322 -0.000057863 16 6 -0.000001874 -0.000016079 0.000003122 17 1 -0.000025287 -0.000001192 -0.000017339 18 1 0.000002007 0.000007233 0.000001755 19 1 -0.000000952 -0.000003948 0.000003620 20 1 -0.000027869 -0.000019739 0.000003694 21 1 0.000018771 -0.000010613 0.000003503 22 1 0.000022717 -0.000008818 0.000022857 23 1 0.000010284 -0.000021409 -0.000000356 24 1 -0.000029173 0.000000963 0.000003598 25 1 0.000000717 0.000021099 -0.000018774 26 1 0.000001528 0.000026053 -0.000007216 27 1 0.000021515 0.000013969 -0.000012340 28 1 0.000005190 0.000005338 0.000000226 29 1 0.000005301 -0.000004242 0.000007685 30 1 -0.000003226 0.000033973 0.000042859 31 1 0.000020712 0.000014836 -0.000027324 32 1 0.000065271 -0.000043846 -0.000019546 33 1 -0.000032209 0.000001815 0.000018072 34 1 0.000030958 0.000053619 0.000010746 35 1 -0.000012832 -0.000024855 0.000052533 36 1 -0.000023975 -0.000080291 0.000009420 37 1 -0.000010503 0.000007138 -0.000000390 38 1 -0.000048298 0.000008431 0.000027527 39 1 -0.000005965 -0.000017347 0.000008341 40 1 -0.000024176 -0.000014544 -0.000001807 41 1 0.000004965 0.000017109 -0.000003356 42 1 0.000024240 -0.000002359 0.000003309 ------------------------------------------------------------------- Cartesian Forces: Max 0.015584297 RMS 0.001996455 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000023( 1) 3 N 2 -0.000024( 2) 1 -0.000097( 42) 4 C 3 -0.000040( 3) 2 -0.000138( 43) 1 -0.000349( 82) 0 5 C 4 0.000009( 4) 3 -0.000121( 44) 2 -0.000145( 83) 0 6 C 1 0.000048( 5) 2 0.000001( 45) 3 -0.000363( 84) 0 7 C 6 0.000025( 6) 1 -0.000032( 46) 2 -0.000221( 85) 0 8 Si 7 -0.000062( 7) 6 0.000396( 47) 1 -0.000099( 86) 0 9 C 8 -0.000042( 8) 7 0.000187( 48) 6 -0.000017( 87) 0 10 C 8 0.000043( 9) 7 -0.000125( 49) 6 0.000289( 88) 0 11 C 8 -0.000017( 10) 7 -0.000391( 50) 6 -0.000222( 89) 0 12 Si 7 -0.000083( 11) 6 0.000535( 51) 1 0.017865( 90) 0 13 C 12 0.000006( 12) 7 -0.000490( 52) 6 -0.000020( 91) 0 14 C 12 0.000022( 13) 7 -0.000275( 53) 6 -0.000120( 92) 0 15 C 12 0.000055( 14) 7 0.000210( 54) 6 0.000098( 93) 0 16 C 3 0.000001( 15) 2 0.000006( 55) 1 -0.000022( 94) 0 17 H 1 0.000030( 16) 2 0.000007( 56) 3 -0.000003( 95) 0 18 H 2 -0.000001( 17) 1 0.000005( 57) 6 -0.000012( 96) 0 19 H 4 0.000001( 18) 3 -0.000007( 58) 2 0.000007( 97) 0 20 H 5 -0.000027( 19) 4 0.000018( 59) 3 0.000033( 98) 0 21 H 7 -0.000005( 20) 6 -0.000004( 60) 1 0.000042( 99) 0 22 H 9 0.000012( 21) 8 0.000025( 61) 7 -0.000056( 100) 0 23 H 9 -0.000003( 22) 8 -0.000002( 62) 7 0.000043( 101) 0 24 H 9 0.000001( 23) 8 -0.000054( 63) 7 0.000025( 102) 0 25 H 10 -0.000007( 24) 8 0.000030( 64) 7 -0.000046( 103) 0 26 H 10 0.000025( 25) 8 -0.000023( 65) 7 0.000001( 104) 0 27 H 10 -0.000023( 26) 8 0.000034( 66) 7 0.000005( 105) 0 28 H 11 0.000000( 27) 8 -0.000009( 67) 7 0.000012( 106) 0 29 H 11 -0.000002( 28) 8 0.000020( 68) 7 -0.000005( 107) 0 30 H 11 0.000044( 29) 8 -0.000053( 69) 7 0.000036( 108) 0 31 H 13 -0.000004( 30) 12 0.000073( 70) 7 0.000020( 109) 0 32 H 13 0.000065( 31) 12 -0.000024( 71) 7 -0.000087( 110) 0 33 H 13 -0.000021( 32) 12 -0.000029( 72) 7 -0.000051( 111) 0 34 H 14 -0.000016( 33) 12 0.000040( 73) 7 -0.000113( 112) 0 35 H 14 -0.000008( 34) 12 0.000034( 74) 7 -0.000108( 113) 0 36 H 14 0.000053( 35) 12 -0.000112( 75) 7 -0.000068( 114) 0 37 H 15 0.000000( 36) 12 -0.000008( 76) 7 0.000023( 115) 0 38 H 15 -0.000048( 37) 12 0.000061( 77) 7 0.000004( 116) 0 39 H 15 0.000003( 38) 12 0.000039( 78) 7 -0.000011( 117) 0 40 H 16 -0.000002( 39) 3 -0.000002( 79) 2 -0.000054( 118) 0 41 H 16 -0.000007( 40) 3 -0.000002( 80) 2 -0.000032( 119) 0 42 H 16 0.000008( 41) 3 0.000001( 81) 2 -0.000044( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.017864604 RMS 0.001635084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 74 out of a maximum of 130 on scan point 19 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 63 65 64 66 67 68 69 70 71 72 73 74 Trust test= 1.07D+00 RLast= 1.24D-01 DXMaxT set to 1.44D-01 Eigenvalues --- -0.00009 0.00229 0.00346 0.00489 0.00622 Eigenvalues --- 0.00692 0.01631 0.03219 0.03658 0.04196 Eigenvalues --- 0.06046 0.07516 0.07816 0.07903 0.07987 Eigenvalues --- 0.08244 0.08288 0.08376 0.08478 0.08917 Eigenvalues --- 0.09045 0.09328 0.09579 0.09709 0.10075 Eigenvalues --- 0.10610 0.11836 0.13182 0.14094 0.15912 Eigenvalues --- 0.17170 0.17804 0.18318 0.18503 0.18756 Eigenvalues --- 0.18959 0.19596 0.19838 0.20035 0.20183 Eigenvalues --- 0.20675 0.21777 0.22057 0.22697 0.23268 Eigenvalues --- 0.23558 0.24508 0.26898 0.28438 0.29513 Eigenvalues --- 0.30031 0.30210 0.30378 0.30754 0.31231 Eigenvalues --- 0.31717 0.31763 0.31993 0.32497 0.32672 Eigenvalues --- 0.33140 0.33332 0.33396 0.33727 0.33930 Eigenvalues --- 0.34151 0.34267 0.34739 0.35120 0.35181 Eigenvalues --- 0.35657 0.36405 0.36619 0.37430 0.37623 Eigenvalues --- 0.38176 0.38387 0.38414 0.38427 0.38465 Eigenvalues --- 0.38499 0.38527 0.38550 0.38625 0.38641 Eigenvalues --- 0.38697 0.38852 0.39141 0.39290 0.39382 Eigenvalues --- 0.39557 0.40021 0.40228 0.40625 0.40823 Eigenvalues --- 0.41175 0.41254 0.41303 0.41318 0.41613 Eigenvalues --- 0.43240 0.44608 0.46514 0.47277 0.49133 Eigenvalues --- 0.51377 0.51790 0.54024 0.56298 0.58122 Eigenvalues --- 0.61626 0.68888 0.74362 0.79369 0.83984 Eigenvalues --- 1.16307 2.15457 3.50410 24.157711000.00000 RFO step: Lambda=-1.62285494D-04. Quartic linear search produced a step of 0.03759. Maximum step size ( 0.144) exceeded in Quadratic search. -- Step size scaled by 0.104 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.58478 0.00002 0.00000 0.00012 0.00012 2.58490 r2 2.53050 -0.00002 0.00000 -0.00010 -0.00011 2.53040 r3 2.54507 -0.00004 0.00001 0.00014 0.00015 2.54522 r4 2.57191 0.00001 0.00000 -0.00010 -0.00011 2.57180 r5 2.64439 0.00005 -0.00001 -0.00007 -0.00008 2.64431 r6 2.89271 0.00002 -0.00001 -0.00008 -0.00009 2.89262 r7 3.71728 -0.00006 0.00001 -0.00063 -0.00061 3.71666 r8 3.57279 -0.00004 0.00000 -0.00018 -0.00018 3.57260 r9 3.55331 0.00004 0.00000 0.00018 0.00018 3.55349 r10 3.56572 -0.00002 0.00001 0.00007 0.00008 3.56580 r11 3.66975 -0.00008 0.00001 -0.00041 -0.00041 3.66935 r12 3.56386 0.00001 0.00000 0.00038 0.00037 3.56423 r13 3.59290 0.00002 -0.00002 0.00003 0.00002 3.59291 r14 3.55793 0.00006 0.00000 0.00001 0.00001 3.55793 r15 2.82618 0.00000 0.00000 -0.00005 -0.00005 2.82613 r16 2.00826 0.00003 0.00000 0.00002 0.00002 2.00827 r17 2.01970 0.00000 0.00000 -0.00005 -0.00005 2.01965 r18 2.02097 0.00000 0.00000 0.00004 0.00005 2.02102 r19 2.01215 -0.00003 0.00000 -0.00004 -0.00004 2.01211 r20 2.07009 -0.00001 -0.00001 0.00023 0.00022 2.07032 r21 2.05716 0.00001 0.00000 0.00003 0.00003 2.05720 r22 2.05181 0.00000 0.00000 -0.00002 -0.00002 2.05179 r23 2.05759 0.00000 0.00000 0.00000 0.00000 2.05759 r24 2.05881 -0.00001 0.00000 0.00001 0.00002 2.05883 r25 2.05000 0.00002 0.00000 0.00020 0.00019 2.05019 r26 2.04924 -0.00002 0.00000 -0.00039 -0.00039 2.04885 r27 2.05653 0.00000 0.00000 -0.00004 -0.00004 2.05649 r28 2.05612 0.00000 0.00000 -0.00001 0.00000 2.05611 r29 2.05052 0.00004 -0.00001 0.00019 0.00018 2.05070 r30 2.05500 0.00000 0.00000 -0.00012 -0.00012 2.05489 r31 2.04520 0.00007 0.00000 0.00023 0.00023 2.04544 r32 2.05704 -0.00002 0.00000 -0.00010 -0.00010 2.05694 r33 2.05514 -0.00002 0.00001 -0.00013 -0.00012 2.05502 r34 2.05655 -0.00001 0.00000 0.00001 0.00001 2.05656 r35 2.05418 0.00005 -0.00001 0.00018 0.00017 2.05435 r36 2.05701 0.00000 0.00000 0.00001 0.00001 2.05701 r37 2.05302 -0.00005 0.00000 -0.00006 -0.00007 2.05296 r38 2.05640 0.00000 0.00000 0.00002 0.00002 2.05641 r39 2.03911 0.00000 0.00001 0.00023 0.00023 2.03934 r40 2.03646 -0.00001 0.00000 -0.00005 -0.00005 2.03641 r41 2.03971 0.00001 -0.00001 -0.00018 -0.00018 2.03953 a1 2.12172 -0.00010 0.00000 0.00002 0.00001 2.12173 a2 2.08174 -0.00014 0.00000 0.00006 0.00006 2.08179 a3 2.11800 -0.00012 0.00000 -0.00003 -0.00003 2.11797 a4 2.11646 0.00000 0.00000 -0.00010 -0.00010 2.11636 a5 2.15662 -0.00003 -0.00002 0.00022 0.00020 2.15682 a6 1.92122 0.00040 -0.00006 0.00114 0.00109 1.92231 a7 1.90943 0.00019 -0.00004 0.00115 0.00111 1.91054 a8 2.00323 -0.00013 0.00003 0.00082 0.00085 2.00408 a9 1.90547 -0.00039 0.00003 -0.00302 -0.00299 1.90248 a10 2.03865 0.00054 0.00002 0.00091 0.00094 2.03959 a11 1.90684 -0.00049 -0.00001 -0.00251 -0.00251 1.90432 a12 1.94720 -0.00027 0.00008 0.00006 0.00014 1.94734 a13 1.91536 0.00021 -0.00001 0.00062 0.00061 1.91596 a14 2.11471 0.00001 0.00001 0.00078 0.00079 2.11549 a15 2.05238 0.00001 0.00001 -0.00005 -0.00005 2.05233 a16 2.11961 0.00001 0.00000 -0.00006 -0.00006 2.11955 a17 2.03682 -0.00001 0.00000 -0.00013 -0.00013 2.03669 a18 2.05768 0.00002 0.00000 0.00016 0.00016 2.05784 a19 1.84054 0.00000 0.00003 -0.00078 -0.00075 1.83979 a20 1.90090 0.00003 0.00002 0.00066 0.00068 1.90158 a21 2.02627 0.00000 0.00001 0.00005 0.00006 2.02633 a22 1.92905 -0.00005 -0.00004 -0.00091 -0.00095 1.92810 a23 1.86369 0.00003 -0.00001 -0.00013 -0.00014 1.86354 a24 1.97339 -0.00002 0.00000 -0.00090 -0.00090 1.97249 a25 1.99472 0.00003 0.00001 0.00147 0.00148 1.99619 a26 1.89970 -0.00001 -0.00002 0.00093 0.00091 1.90062 a27 1.94450 0.00002 0.00000 0.00032 0.00031 1.94481 a28 1.99796 -0.00005 0.00003 -0.00117 -0.00115 1.99681 a29 1.89585 0.00007 -0.00003 0.00158 0.00155 1.89740 a30 1.98550 -0.00002 0.00002 -0.00094 -0.00092 1.98458 a31 1.96076 -0.00003 0.00000 -0.00026 -0.00026 1.96050 a32 1.89098 0.00004 -0.00005 0.00050 0.00045 1.89143 a33 1.96431 0.00003 -0.00004 0.00049 0.00045 1.96476 a34 1.99778 -0.00011 0.00010 -0.00127 -0.00117 1.99661 a35 1.95786 -0.00001 -0.00001 -0.00012 -0.00012 1.95774 a36 1.96721 0.00006 0.00002 -0.00015 -0.00014 1.96708 a37 1.91786 0.00004 -0.00001 0.00025 0.00023 1.91809 a38 1.90184 0.00000 0.00001 0.00030 0.00031 1.90216 a39 1.89904 0.00000 0.00000 -0.00005 -0.00005 1.89899 a40 1.90273 0.00000 -0.00001 -0.00022 -0.00023 1.90250 d1 0.00934 -0.00035 0.00000 -0.00026 -0.00027 0.00907 d2 -0.01385 -0.00014 0.00000 0.00027 0.00028 -0.01357 d3 0.02113 -0.00036 0.00001 -0.00002 -0.00001 0.02112 d4 3.22494 -0.00022 0.00006 -0.00099 -0.00093 3.22402 d6 4.78740 -0.00002 -0.00017 0.00294 0.00276 4.79017 d7 2.72882 0.00029 -0.00020 0.00333 0.00313 2.73195 d8 0.63722 -0.00022 -0.00016 0.00157 0.00141 0.63863 d10 2.95575 -0.00002 -0.00009 -0.00002 -0.00012 2.95563 d11 0.93955 -0.00012 -0.00006 -0.00113 -0.00119 0.93837 d12 5.11144 0.00010 -0.00010 -0.00020 -0.00030 5.11114 d13 3.13201 -0.00002 0.00021 0.00645 0.00666 3.13866 d14 3.15369 0.00000 0.00002 0.00063 0.00065 3.15434 d15 3.15223 -0.00001 0.00000 -0.00020 -0.00019 3.15204 d16 3.11971 0.00001 -0.00001 0.00010 0.00009 3.11981 d17 3.12017 0.00003 -0.00002 -0.00051 -0.00053 3.11964 d18 8.07825 0.00004 0.00008 -0.00260 -0.00253 8.07573 d19 3.21666 -0.00006 -0.00043 -0.02155 -0.02198 3.19469 d20 1.11378 0.00004 -0.00049 -0.02287 -0.02336 1.09042 d21 5.26017 0.00002 -0.00045 -0.02168 -0.02212 5.23804 d22 3.15091 -0.00005 0.00022 0.00310 0.00332 3.15422 d23 1.10124 0.00000 0.00023 0.00393 0.00415 1.10539 d24 5.21037 0.00000 0.00022 0.00390 0.00411 5.21448 d25 3.00873 0.00001 -0.00016 0.00051 0.00035 3.00908 d26 0.95361 -0.00001 -0.00013 -0.00046 -0.00060 0.95301 d27 5.09941 0.00004 -0.00016 0.00044 0.00029 5.09970 d28 3.63544 0.00002 -0.00010 0.00750 0.00739 3.64283 d29 1.55551 -0.00009 -0.00009 0.00682 0.00673 1.56224 d30 5.69537 -0.00005 -0.00012 0.00834 0.00822 5.70359 d31 2.59887 -0.00011 0.00060 -0.00769 -0.00709 2.59178 d32 0.54144 -0.00011 0.00065 -0.00841 -0.00776 0.53368 d33 4.66062 -0.00007 0.00061 -0.00798 -0.00736 4.65326 d34 1.05157 0.00002 0.00015 0.00873 0.00889 1.06046 d35 -1.06807 0.00000 0.00015 0.00853 0.00867 -1.05939 d36 3.12946 -0.00001 0.00014 0.00840 0.00854 3.13801 d37 -4.10150 -0.00005 -0.00252 -0.07827 -0.08078 -4.18229 d38 0.09699 -0.00003 -0.00258 -0.08010 -0.08268 0.01431 d39 -1.99276 -0.00004 -0.00251 -0.07809 -0.08059 -2.07335 d5 10.04496 -0.00010 0.00013 -0.00360 -0.00347 10.04149 d9 6.02139 0.01786 0.00000 0.00000 0.00000 6.02139 Item Value Threshold Converged? Maximum Force 0.000535 0.002500 YES RMS Force 0.000119 0.001667 YES Maximum Displacement 0.082680 0.010000 NO RMS Displacement 0.013571 0.006667 NO Predicted change in Energy=-1.766011D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.367871( 1) 3 3 N 2 1.339028( 2) 1 121.566( 42) 4 4 C 3 1.346870( 3) 2 119.278( 43) 1 0.520( 82) 0 5 5 C 4 1.360939( 4) 3 121.350( 44) 2 -0.777( 83) 0 6 6 C 1 1.399308( 5) 2 121.258( 45) 3 1.210( 84) 0 7 7 C 6 1.530706( 6) 1 123.577( 46) 2 184.722( 85) 0 8 8 Si 7 1.966774( 7) 6 110.140( 47) 1 575.335( 86) 0 9 9 C 8 1.890541( 8) 7 109.466( 48) 6 274.456( 87) 0 10 10 C 8 1.880426( 9) 7 114.825( 49) 6 156.529( 88) 0 11 11 C 8 1.886941( 10) 7 109.004( 50) 6 36.591( 89) 0 12 12 Si 7 1.941734( 11) 6 116.860( 51) 1 345.000( 90) 0 13 13 C 12 1.886109( 12) 7 109.110( 52) 6 169.345( 91) 0 14 14 C 12 1.901287( 13) 7 111.575( 53) 6 53.764( 92) 0 15 15 C 12 1.882777( 14) 7 109.777( 54) 6 292.847( 93) 0 16 16 C 3 1.495522( 15) 2 121.209( 55) 1 179.832( 94) 0 17 17 H 1 1.062731( 16) 2 117.590( 56) 3 180.730( 95) 0 18 18 H 2 1.068754( 17) 1 121.441( 57) 6 180.599( 96) 0 19 19 H 4 1.069476( 18) 3 116.694( 58) 2 178.752( 97) 0 20 20 H 5 1.064764( 19) 4 117.906( 59) 3 178.742( 98) 0 21 21 H 7 1.095565( 20) 6 105.412( 60) 1 462.705( 99) 0 22 22 H 9 1.088621( 21) 8 108.953( 61) 7 183.042(100) 0 23 23 H 9 1.085760( 22) 8 116.100( 62) 7 62.476(101) 0 24 24 H 9 1.088829( 23) 8 110.472( 63) 7 300.118(102) 0 25 25 H 10 1.089485( 24) 8 106.773( 64) 7 180.724(103) 0 26 26 H 10 1.084915( 25) 8 113.016( 65) 7 63.334(104) 0 27 27 H 10 1.084206( 26) 8 114.373( 66) 7 298.768(105) 0 28 28 H 11 1.088247( 27) 8 108.897( 67) 7 172.408(106) 0 29 29 H 11 1.088049( 28) 8 111.429( 68) 7 54.604(107) 0 30 30 H 11 1.085182( 29) 8 114.409( 69) 7 292.191(108) 0 31 31 H 13 1.087399( 30) 12 108.713( 70) 7 208.719(109) 0 32 32 H 13 1.082398( 31) 12 113.708( 71) 7 89.510(110) 0 33 33 H 13 1.088485( 32) 12 112.329( 72) 7 326.792(111) 0 34 34 H 14 1.087470( 33) 12 108.371( 73) 7 148.498(112) 0 35 35 H 14 1.088284( 34) 12 112.572( 74) 7 30.578(113) 0 36 36 H 14 1.087113( 35) 12 114.397( 75) 7 266.612(114) 0 37 37 H 15 1.088525( 36) 12 112.170( 76) 7 60.760(115) 0 38 38 H 15 1.086378( 37) 12 112.705( 77) 7 -60.699(116) 0 39 39 H 15 1.088207( 38) 12 109.899( 78) 7 179.794(117) 0 40 40 H 16 1.079173( 39) 3 108.985( 79) 2 -239.627(118) 0 41 41 H 16 1.077624( 40) 3 108.804( 80) 2 0.820(119) 0 42 42 H 16 1.079271( 41) 3 109.005( 81) 2 -118.794(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.367871 3 7 0 1.140897 0.000000 2.068835 4 6 0 2.317095 0.010657 1.412706 5 6 0 2.369320 0.005648 0.052779 6 6 0 1.195912 -0.025267 -0.726098 7 6 0 1.262279 0.078349 -2.251851 8 14 0 2.725422 -1.039254 -2.943499 9 6 0 4.342662 -0.061389 -2.893917 10 6 0 2.530630 -1.574601 -4.735554 11 6 0 2.838641 -2.612912 -1.908449 12 14 0 -0.396511 -0.197128 -3.222859 13 6 0 -0.145853 0.296537 -5.025876 14 6 0 -1.776908 0.945178 -2.586830 15 6 0 -0.951018 -1.987247 -3.041624 16 6 0 1.131569 0.003745 3.564324 17 1 0 -0.941805 0.012004 -0.492196 18 1 0 -0.911780 0.009737 1.925363 19 1 0 3.201943 0.031035 2.013045 20 1 0 3.328181 0.035295 -0.409204 21 1 0 1.572191 1.108237 -2.460536 22 1 0 5.135822 -0.667567 -3.328130 23 1 0 4.685146 0.245831 -1.910456 24 1 0 4.263045 0.837432 -3.503286 25 1 0 3.396597 -2.190613 -4.975570 26 1 0 2.531898 -0.740927 -5.429836 27 1 0 1.650893 -2.177987 -4.929175 28 1 0 3.554653 -3.288822 -2.371864 29 1 0 1.884743 -3.135116 -1.873347 30 1 0 3.165055 -2.454469 -0.885722 31 1 0 -1.097273 0.632852 -5.431003 32 1 0 0.199558 -0.513724 -5.654965 33 1 0 0.554003 1.123048 -5.134875 34 1 0 -2.434779 1.184070 -3.419133 35 1 0 -1.394720 1.890374 -2.206174 36 1 0 -2.408744 0.502569 -1.820869 37 1 0 -1.134319 -2.257367 -2.003201 38 1 0 -0.226926 -2.692828 -3.439195 39 1 0 -1.882569 -2.142963 -3.582143 40 1 0 1.643989 -0.876568 3.920818 41 1 0 0.109398 -0.008438 3.905340 42 1 0 1.622250 0.898140 3.916625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367871 0.000000 3 N 2.362567 1.339028 0.000000 4 C 2.713813 2.317553 1.346870 0.000000 5 C 2.369914 2.709830 2.360834 1.360939 0.000000 6 C 1.399308 2.411546 2.795589 2.415124 1.408720 7 C 2.582696 3.834302 4.323100 3.813947 2.557761 8 Si 4.143930 5.205371 5.358569 4.499507 3.193166 9 C 5.218931 6.084844 5.906266 4.759739 3.547054 10 C 5.595438 6.792294 7.121126 6.352932 5.044932 11 C 4.304343 5.061568 5.052567 4.264410 3.305077 12 Si 3.253137 4.612037 5.514029 5.375434 4.291939 13 C 5.036729 6.402282 7.216550 6.899506 5.674808 14 C 3.277568 4.437390 5.575138 5.799179 5.004144 15 C 3.755671 4.929223 5.868735 5.874797 4.956975 16 C 3.739634 2.470802 1.495522 2.456619 3.723302 17 H 1.062731 2.084944 3.301011 3.774795 3.355680 18 H 2.130366 1.068754 2.057709 3.269320 3.777857 19 H 3.782295 3.266443 2.062035 1.069476 2.129918 20 H 3.353428 3.773066 3.305470 2.083808 1.064764 21 H 3.123173 4.284469 4.682884 4.094089 2.857947 22 H 6.156197 6.991047 6.747763 5.557044 4.420102 23 H 5.065656 5.723500 5.334500 4.087344 3.045493 24 H 5.581027 6.527099 6.441866 5.351379 4.113837 25 H 6.410300 7.521629 7.714312 6.842586 5.582397 26 H 6.036770 7.291660 7.662501 6.887045 5.535600 27 H 5.636119 6.864537 7.346827 6.741917 5.486735 28 H 5.392370 6.118622 6.030123 5.171179 4.258808 29 H 4.109822 4.887403 5.091469 4.569569 3.716070 30 H 4.102011 4.595723 4.341778 3.475436 2.750664 31 H 5.576765 6.915866 7.852228 7.673421 6.517861 32 H 5.681757 7.044428 7.797892 7.396682 6.128291 33 H 5.285366 6.622225 7.314309 6.871442 5.608538 34 H 4.361266 5.499598 6.656221 6.877781 6.043361 35 H 3.222725 4.276980 5.317760 5.514271 4.777347 36 H 3.061076 4.027740 5.289832 5.747307 5.156295 37 H 3.224159 4.212661 5.182065 5.359535 4.650137 38 H 4.373886 5.514590 6.281772 6.109159 5.120171 39 H 4.579094 5.713055 6.757750 6.871955 5.992306 40 H 4.340955 3.160476 2.109814 2.744242 4.033130 41 H 3.906881 2.539840 2.106374 3.329792 4.466506 42 H 4.333394 3.151904 2.110138 2.745915 4.035340 6 7 8 9 10 6 C 0.000000 7 C 1.530706 0.000000 8 Si 2.878270 1.966774 0.000000 9 C 3.821359 3.149688 1.890541 0.000000 10 C 4.500849 3.241873 1.880426 2.994144 0.000000 11 C 3.285182 3.137790 1.886941 3.121457 3.027455 12 Si 2.966338 1.941734 3.245564 4.752514 3.571251 13 C 4.515748 3.118599 3.790100 4.981981 3.278568 14 C 3.638921 3.178091 4.933170 6.209398 5.433341 15 C 3.717571 3.128756 3.797964 5.635051 3.893784 16 C 4.291003 5.818121 6.780853 7.212783 8.563675 17 H 2.150798 2.821130 4.534598 5.805105 5.707995 18 H 3.387306 4.709603 6.167288 7.130196 7.663428 19 H 3.395620 4.685495 5.093124 5.038656 6.969384 20 H 2.156539 2.768601 2.817911 2.685576 4.684566 21 H 2.105870 1.095565 2.484937 3.038314 3.645810 22 H 4.765083 4.088900 2.469033 1.088621 3.096866 23 H 3.694719 3.443924 2.561081 1.085760 3.992128 24 H 4.226621 3.338696 2.489899 1.088829 3.215221 25 H 5.252594 4.137892 2.430106 3.124406 1.089485 26 H 4.941879 3.518911 2.511637 3.189282 1.084915 27 H 4.744161 3.522803 2.528683 3.983451 1.084206 28 H 4.350057 4.075196 2.464741 3.363009 3.094222 29 H 3.385532 3.295009 2.498919 4.065799 3.323342 30 H 3.131138 3.449932 2.535853 3.338628 3.999734 31 H 5.275220 3.997746 4.857635 6.042489 4.303276 32 H 5.052231 3.614016 3.742756 4.999330 2.721153 33 H 4.600867 3.147202 3.767325 4.558368 3.368059 34 H 4.679407 4.031552 5.638890 6.910914 5.830825 35 H 3.545656 3.216390 5.109005 6.099174 5.814825 36 H 3.804034 3.720500 5.476967 6.859370 6.099790 37 H 3.470337 3.355753 4.155185 5.967665 4.622097 38 H 4.062172 3.362580 3.419997 5.301221 3.245782 39 H 4.703049 4.073570 4.781173 6.600008 4.596707 40 H 4.745453 6.257748 6.950886 7.374820 8.729614 41 H 4.757207 6.264795 7.403564 8.009571 9.109351 42 H 4.752823 6.233116 7.213306 7.396271 9.044325 11 12 13 14 15 11 C 0.000000 12 Si 4.246163 0.000000 13 C 5.204849 1.886109 0.000000 14 C 5.867155 1.901287 3.005000 0.000000 15 C 4.004630 1.882777 3.130690 3.080268 0.000000 16 C 6.301764 6.959973 8.689595 6.868932 7.206925 17 H 4.815364 2.792419 4.611806 2.440431 3.239857 18 H 5.970097 5.178077 6.999187 4.688644 5.353545 19 H 4.743475 6.357328 7.799015 6.839844 6.846183 20 H 3.082269 4.673758 5.783669 5.624223 5.415889 21 H 3.969338 2.482117 3.192414 3.355444 4.035625 22 H 3.328198 5.553297 5.630980 7.136968 6.234843 23 H 3.403233 5.267053 5.748649 6.534884 6.167051 24 H 4.059225 4.781257 4.695661 6.110036 5.947974 25 H 3.145931 4.629649 4.328672 6.504185 4.762694 26 H 3.999823 3.707026 2.899977 5.430603 4.403132 27 H 3.274858 3.320720 3.059562 5.195244 3.220120 28 H 1.088247 5.088660 5.795889 6.811646 4.737483 29 H 1.088049 3.956902 5.083110 5.528612 3.274754 30 H 1.085182 4.821053 5.972522 6.234931 4.669932 31 H 6.199580 2.460860 1.087399 2.940879 3.549006 32 H 5.040608 2.524019 1.082398 3.930429 3.213199 33 H 5.439374 2.510408 1.088485 3.457936 4.039892 34 H 6.671447 2.469973 2.934028 1.087470 3.521550 35 H 6.187856 2.527397 3.471412 1.088284 3.991340 36 H 6.103191 2.550339 3.928765 1.087113 3.132793 37 H 3.989963 2.505296 4.078732 3.318108 1.088525 38 H 3.427430 2.510793 3.385327 4.045252 1.086378 39 H 5.031096 2.474616 3.324411 3.246294 1.088207 40 H 6.198584 7.460389 9.199079 7.574350 7.512874 41 H 6.930526 7.148620 8.940066 6.827576 7.300717 42 H 6.909311 7.499817 9.135450 7.338353 7.960176 16 17 18 19 20 16 C 0.000000 17 H 4.555689 0.000000 18 H 2.619447 2.417746 0.000000 19 H 2.587211 4.842235 4.114713 0.000000 20 H 4.540377 4.270856 4.840261 2.425539 0.000000 21 H 6.141089 3.375835 5.158772 4.881534 2.905627 22 H 7.999414 6.741060 8.039367 5.723293 3.504527 23 H 6.531442 5.807643 6.789318 4.199987 2.034561 24 H 7.775107 6.069469 7.545470 5.675043 3.330276 25 H 9.103590 6.616184 8.427724 7.335826 5.080457 26 H 9.132927 6.083897 8.156063 7.512746 5.142308 27 H 8.784599 5.586137 7.637939 7.448487 5.304908 28 H 7.207681 5.886148 7.021088 5.511196 3.866921 29 H 6.323605 4.449867 5.669289 5.183008 3.778721 30 H 5.475472 4.806730 5.531283 3.818630 2.540197 31 H 9.288671 4.980104 7.385039 8.617383 6.720133 32 H 9.280717 5.313500 7.679222 8.252845 6.132513 33 H 8.789907 5.002632 7.296228 7.700443 5.586702 34 H 7.929733 3.488505 5.679984 7.912691 6.602353 35 H 6.575724 2.582852 4.565044 6.510626 5.382956 36 H 6.463972 2.039102 4.064239 6.811832 5.926504 37 H 6.422165 2.733175 4.541244 6.337996 5.264127 38 H 7.626683 4.063493 6.045772 6.993103 5.409463 39 H 8.047693 3.882871 5.992425 7.866680 6.477983 40 H 1.079173 5.191396 3.361448 2.624988 4.734668 41 H 1.077624 4.521478 2.227879 3.625766 5.383100 42 H 1.079271 5.176613 3.343007 2.621244 4.729429 21 22 23 24 25 21 H 0.000000 22 H 4.075005 0.000000 23 H 3.276708 1.745624 0.000000 24 H 2.898509 1.748554 1.750790 0.000000 25 H 4.531695 2.838773 4.122079 3.476695 0.000000 26 H 3.627283 3.347084 4.242192 3.033097 1.748042 27 H 4.110917 4.121826 4.918765 4.236656 1.746366 28 H 4.824121 3.207105 3.739610 4.336809 2.830253 29 H 4.295174 4.332979 4.390265 4.908579 3.577928 30 H 4.208340 3.611412 3.263797 4.346704 4.104886 31 H 4.021903 6.705568 6.780885 5.700084 5.326748 32 H 3.836568 5.459353 5.892263 4.792418 3.673498 33 H 2.861645 5.240581 5.313447 4.062099 4.368760 34 H 4.120737 7.794283 7.338238 6.707316 6.914906 35 H 3.078798 7.102804 6.305294 5.899278 6.876098 36 H 4.077235 7.782129 7.099099 6.888789 7.134938 37 H 4.342999 6.602846 6.335675 6.399967 5.419284 38 H 4.317718 5.733506 5.924627 5.711977 3.967693 39 H 4.874799 7.176289 7.185801 6.830632 5.460174 40 H 6.683284 8.048840 6.671745 8.056958 9.162100 41 H 6.626545 8.833034 7.404432 8.535574 9.717928 42 H 6.380817 8.202628 6.615264 7.876076 9.579136 26 27 28 29 30 26 H 0.000000 27 H 1.758401 0.000000 28 H 4.109621 3.376107 0.000000 29 H 4.335846 3.210742 1.749498 0.000000 30 H 4.897559 4.326504 1.748299 1.754389 0.000000 31 H 3.880484 3.962962 6.810160 5.978873 6.954033 32 H 2.354170 2.324417 5.453126 4.900222 5.941914 33 H 2.733765 3.484582 6.008554 5.526336 6.137712 34 H 5.693542 5.502397 7.548300 6.301039 7.142498 35 H 5.721369 5.765592 7.165739 6.010091 6.435277 36 H 6.243465 5.773006 7.088042 5.627569 6.378543 37 H 5.242382 4.040425 4.815213 3.146752 4.446597 38 H 3.922204 2.451797 3.974260 2.665829 4.252361 39 H 4.986701 3.781676 5.686927 4.254056 5.731162 40 H 9.393695 8.945173 7.004817 6.223452 5.282636 41 H 9.672153 9.226690 7.876166 6.805967 6.186629 42 H 9.532593 9.365445 7.798073 7.061150 6.056631 31 32 33 34 35 31 H 0.000000 32 H 1.745442 0.000000 33 H 1.747770 1.753610 0.000000 34 H 2.477980 3.849829 3.446784 0.000000 35 H 3.474098 4.496173 3.600500 1.746957 0.000000 36 H 3.843175 4.747250 4.488373 1.737690 1.761450 37 H 4.483811 4.260856 4.907649 3.942023 4.160860 38 H 3.973028 3.136881 4.248069 4.461542 4.887722 39 H 3.426386 3.359503 4.360583 3.376486 4.289416 40 H 9.861512 9.690906 9.337671 8.646240 7.377652 41 H 9.435815 9.574073 9.121590 7.844922 6.574074 42 H 9.738806 9.779200 9.117093 8.387764 6.897485 36 37 38 39 40 36 H 0.000000 37 H 3.045431 0.000000 38 H 4.194028 1.753587 0.000000 39 H 3.221457 1.751006 1.750411 0.000000 40 H 7.161958 6.687272 7.808260 8.386584 0.000000 41 H 6.276275 6.443242 7.826957 8.036574 1.763196 42 H 7.023121 7.252603 8.391817 8.818366 1.774846 41 42 41 H 0.000000 42 H 1.763727 0.000000 Interatomic angles: C1-C2-N3=121.5664 C2-N3-C4=119.2781 N3-C4-C5=121.3505 C2-C1-C6=121.2584 C1-C6-C7=123.5766 C6-C7-Si8=110.1402 C7-Si8-C9=109.4659 C7-Si8-C10=114.8252 C9-Si8-C10=105.1213 C7-Si8-C11=109.004 C9-Si8-C11=111.4477 C10-Si8-C11=106.9504 C6-C7-Si12=116.86 Si8-C7-Si12=112.2749 C7-Si12-C13=109.1097 C7-Si12-C14=111.5746 C13-Si12-C14=105.012 C7-Si12-C15=109.7765 C13-Si12-C15=112.3346 C14-Si12-C15=108.9783 C2-N3-C16=121.2089 C4-N3-C16=119.5095 C2-C1-H17=117.5901 C6-C1-H17=121.1498 C1-C2-H18=121.4415 N3-C2-H18=116.9894 N3-C4-H19=116.6935 C5-C4-H19=121.9543 C4-C5-H20=117.9055 C6-C7-H21=105.4123 Si8-C7-H21=104.8772 Si12-C7-H21=106.2465 Si8-C9-H22=108.9527 Si8-C9-H23=116.1002 H22-C9-H23=106.7993 Si8-C9-H24=110.472 H22-C9-H24=106.8406 H23-C9-H24=107.2423 Si8-C10-H25=106.7731 Si8-C10-H26=113.0155 H25-C10-H26=107.0119 Si8-C10-H27=114.3735 H25-C10-H27=106.9138 H26-C10-H27=108.3193 Si8-C11-H28=108.8973 Si8-C11-H29=111.4294 H28-C11-H29=107.006 Si8-C11-H30=114.4089 H28-C11-H30=107.104 H29-C11-H30=107.6605 Si12-C13-H31=108.7128 Si12-C13-H32=113.7078 H31-C13-H32=107.1096 Si12-C13-H33=112.3286 H31-C13-H33=106.8824 H32-C13-H33=107.7601 Si12-C14-H34=108.371 Si12-C14-H35=112.5724 H34-C14-H35=106.8197 Si12-C14-H36=114.3973 H34-C14-H36=106.0868 H35-C14-H36=108.1361 Si12-C15-H37=112.1705 Si12-C15-H38=112.7052 H37-C15-H38=107.4687 Si12-C15-H39=109.8986 H37-C15-H39=107.1085 H38-C15-H39=107.2089 N3-C16-H40=108.9855 N3-C16-H41=108.8041 H40-C16-H41=109.6719 N3-C16-H42=109.0054 H40-C16-H42=110.6274 H41-C16-H42=109.7135 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.612543 1.222144 0.034854 2 6 0 2.970833 1.213423 0.196232 3 7 0 3.691655 0.100348 0.010553 4 6 0 3.066894 -1.035859 -0.353819 5 6 0 1.717044 -1.079118 -0.521713 6 6 0 0.914558 0.058743 -0.307752 7 6 0 -0.587033 0.028450 -0.603332 8 14 0 -1.371869 -1.652790 0.049098 9 6 0 -1.173959 -2.993652 -1.268880 10 6 0 -3.217776 -1.578507 0.399973 11 6 0 -0.524373 -2.141019 1.662767 12 14 0 -1.619245 1.581428 -0.061918 13 6 0 -3.346858 1.465938 -0.809862 14 6 0 -0.884973 3.188453 -0.764207 15 6 0 -1.659218 1.696353 1.816923 16 6 0 5.176901 0.100763 0.185568 17 1 0 1.104742 2.143265 0.186749 18 1 0 3.505756 2.098141 0.467092 19 1 0 3.684604 -1.894678 -0.510799 20 1 0 1.282556 -2.000894 -0.830375 21 1 0 -0.667919 -0.028154 -1.694440 22 1 0 -1.658311 -3.904741 -0.921874 23 1 0 -0.154271 -3.260162 -1.529808 24 1 0 -1.676400 -2.700148 -2.189182 25 1 0 -3.508853 -2.563903 0.762251 26 1 0 -3.810345 -1.378442 -0.486523 27 1 0 -3.499215 -0.864923 1.166193 28 1 0 -1.047497 -2.993425 2.091750 29 1 0 -0.570874 -1.337661 2.395094 30 1 0 0.516678 -2.427298 1.553784 31 1 0 -3.730743 2.472432 -0.958312 32 1 0 -4.058145 0.942973 -0.183631 33 1 0 -3.343911 0.981763 -1.784729 34 1 0 -1.697983 3.889424 -0.938118 35 1 0 -0.388913 3.037860 -1.721081 36 1 0 -0.189498 3.693001 -0.098204 37 1 0 -0.663420 1.804057 2.243151 38 1 0 -2.120230 0.828669 2.280398 39 1 0 -2.234259 2.568211 2.122513 40 1 0 5.439786 -0.607311 0.956371 41 1 0 5.491923 1.088951 0.478003 42 1 0 5.641261 -0.167067 -0.751162 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5675346 0.3055723 0.2296429 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1423.6362984207 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65828204 A.U. after 10 cycles Convg = 0.5257D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000477406 -0.008016417 -0.000581232 2 6 -0.000002846 -0.000061159 0.000043086 3 7 0.000067545 0.000074984 -0.000005002 4 6 -0.000006602 0.000013872 -0.000015637 5 6 -0.000052680 0.000028882 0.000059153 6 6 0.000378948 0.015251313 0.001037164 7 6 0.001297075 -0.012189477 -0.000825126 8 14 -0.000124951 -0.000055848 0.000017187 9 6 -0.000030079 0.000010600 0.000031709 10 6 0.000089457 0.000006963 0.000019131 11 6 0.000075061 -0.000042485 -0.000038000 12 14 -0.001070190 0.005056366 0.000367806 13 6 0.000008167 -0.000001778 0.000034956 14 6 0.000126029 0.000169043 -0.000019966 15 6 0.000021951 -0.000025187 -0.000139053 16 6 -0.000056480 -0.000028058 0.000001838 17 1 -0.000068575 -0.000009881 -0.000070294 18 1 -0.000006630 0.000009535 0.000009228 19 1 -0.000004773 -0.000006487 -0.000008776 20 1 -0.000075869 -0.000033892 0.000075684 21 1 0.000003326 0.000024519 0.000005018 22 1 -0.000000321 -0.000015890 0.000003799 23 1 0.000088007 -0.000010420 -0.000085463 24 1 -0.000037489 0.000017050 0.000025066 25 1 0.000014259 0.000017819 -0.000020887 26 1 -0.000019638 -0.000005579 0.000037643 27 1 -0.000086943 -0.000091613 0.000049363 28 1 0.000004513 -0.000014923 -0.000004131 29 1 0.000001407 0.000009187 -0.000014793 30 1 -0.000010972 -0.000036300 -0.000046226 31 1 -0.000023743 -0.000003942 0.000007334 32 1 0.000005494 0.000005453 0.000000323 33 1 -0.000029834 0.000033004 0.000014985 34 1 0.000004818 0.000062191 -0.000013061 35 1 -0.000041310 -0.000016199 0.000025208 36 1 0.000022939 -0.000091398 0.000018451 37 1 0.000048224 0.000017547 0.000001413 38 1 -0.000018129 -0.000052606 0.000011863 39 1 -0.000002409 0.000001331 -0.000003936 40 1 -0.000012020 -0.000008881 -0.000002840 41 1 -0.000004885 0.000011452 0.000005951 42 1 0.000007553 -0.000002692 -0.000008938 ------------------------------------------------------------------- Cartesian Forces: Max 0.015251313 RMS 0.001945015 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000154( 1) 3 N 2 -0.000065( 2) 1 0.000388( 42) 4 C 3 -0.000176( 3) 2 -0.000183( 43) 1 -0.000055( 82) 0 5 C 4 -0.000140( 4) 3 -0.000247( 44) 2 -0.000004( 83) 0 6 C 1 0.000190( 5) 2 0.000823( 45) 3 -0.000001( 84) 0 7 C 6 0.000062( 6) 1 -0.000909( 46) 2 0.000008( 85) 0 8 Si 7 0.000101( 7) 6 0.000556( 47) 1 0.000474( 86) 0 9 C 8 0.000017( 8) 7 0.000170( 48) 6 -0.000197( 87) 0 10 C 8 -0.000060( 9) 7 0.000039( 49) 6 -0.000423( 88) 0 11 C 8 0.000018( 10) 7 0.000494( 50) 6 0.000268( 89) 0 12 Si 7 -0.000075( 11) 6 0.000066( 51) 1 0.017356( 90) 0 13 C 12 -0.000052( 12) 7 0.000093( 52) 6 -0.000279( 91) 0 14 C 12 -0.000004( 13) 7 -0.000441( 53) 6 0.000087( 92) 0 15 C 12 0.000029( 14) 7 0.000078( 54) 6 -0.000387( 93) 0 16 C 3 -0.000004( 15) 2 -0.000170( 55) 1 0.000025( 94) 0 17 H 1 0.000093( 16) 2 0.000061( 56) 3 -0.000019( 95) 0 18 H 2 0.000011( 17) 1 0.000009( 57) 6 -0.000016( 96) 0 19 H 4 -0.000009( 18) 3 0.000009( 58) 2 0.000011( 97) 0 20 H 5 -0.000102( 19) 4 -0.000070( 59) 3 0.000056( 98) 0 21 H 7 0.000023( 20) 6 -0.000020( 60) 1 -0.000007( 99) 0 22 H 9 0.000007( 21) 8 -0.000023( 61) 7 -0.000018( 100) 0 23 H 9 -0.000053( 22) 8 0.000207( 62) 7 0.000086( 101) 0 24 H 9 0.000003( 23) 8 -0.000052( 63) 7 0.000079( 102) 0 25 H 10 0.000006( 24) 8 0.000025( 64) 7 -0.000055( 103) 0 26 H 10 -0.000028( 25) 8 -0.000047( 65) 7 -0.000042( 104) 0 27 H 10 0.000113( 26) 8 -0.000132( 66) 7 -0.000074( 105) 0 28 H 11 0.000014( 27) 8 0.000013( 67) 7 -0.000010( 106) 0 29 H 11 -0.000006( 28) 8 -0.000030( 68) 7 0.000015( 107) 0 30 H 11 -0.000052( 29) 8 0.000058( 69) 7 -0.000013( 108) 0 31 H 13 0.000017( 30) 12 -0.000036( 70) 7 -0.000013( 109) 0 32 H 13 -0.000003( 31) 12 0.000006( 71) 7 -0.000012( 110) 0 33 H 13 0.000004( 32) 12 -0.000025( 72) 7 -0.000086( 111) 0 34 H 14 0.000021( 33) 12 0.000050( 73) 7 -0.000108( 112) 0 35 H 14 -0.000020( 34) 12 0.000081( 74) 7 -0.000049( 113) 0 36 H 14 0.000037( 35) 12 -0.000182( 75) 7 -0.000009( 114) 0 37 H 15 -0.000011( 36) 12 -0.000059( 76) 7 -0.000078( 115) 0 38 H 15 0.000018( 37) 12 0.000110( 77) 7 0.000010( 116) 0 39 H 15 0.000004( 38) 12 -0.000005( 78) 7 0.000003( 117) 0 40 H 16 0.000001( 39) 3 -0.000006( 79) 2 -0.000029( 118) 0 41 H 16 0.000006( 40) 3 0.000008( 80) 2 -0.000022( 119) 0 42 H 16 -0.000002( 41) 3 -0.000018( 81) 2 -0.000015( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.017355721 RMS 0.001594082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 75 out of a maximum of 130 on scan point 19 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 62 63 65 64 66 67 68 69 70 71 72 73 74 75 Trust test= 3.90D-01 RLast= 1.49D-01 DXMaxT set to 1.44D-01 Eigenvalues --- 0.00025 0.00192 0.00350 0.00474 0.00623 Eigenvalues --- 0.00697 0.01627 0.03220 0.03658 0.04196 Eigenvalues --- 0.06040 0.07514 0.07816 0.07902 0.07988 Eigenvalues --- 0.08244 0.08288 0.08375 0.08477 0.08917 Eigenvalues --- 0.09045 0.09327 0.09578 0.09708 0.10075 Eigenvalues --- 0.10609 0.11835 0.13181 0.14094 0.15913 Eigenvalues --- 0.17170 0.17804 0.18318 0.18502 0.18756 Eigenvalues --- 0.18959 0.19596 0.19838 0.20035 0.20183 Eigenvalues --- 0.20675 0.21777 0.22058 0.22697 0.23267 Eigenvalues --- 0.23557 0.24508 0.26899 0.28438 0.29513 Eigenvalues --- 0.30031 0.30210 0.30378 0.30754 0.31231 Eigenvalues --- 0.31717 0.31762 0.31993 0.32498 0.32673 Eigenvalues --- 0.33140 0.33332 0.33396 0.33727 0.33930 Eigenvalues --- 0.34151 0.34267 0.34738 0.35120 0.35181 Eigenvalues --- 0.35657 0.36405 0.36619 0.37430 0.37623 Eigenvalues --- 0.38176 0.38387 0.38414 0.38427 0.38465 Eigenvalues --- 0.38499 0.38527 0.38550 0.38625 0.38641 Eigenvalues --- 0.38697 0.38852 0.39141 0.39290 0.39383 Eigenvalues --- 0.39558 0.40021 0.40228 0.40625 0.40823 Eigenvalues --- 0.41175 0.41254 0.41303 0.41318 0.41613 Eigenvalues --- 0.43239 0.44610 0.46519 0.47277 0.49133 Eigenvalues --- 0.51377 0.51790 0.54024 0.56297 0.58122 Eigenvalues --- 0.61626 0.68888 0.74362 0.79370 0.83980 Eigenvalues --- 1.16307 2.15458 3.50409 24.157711000.00000 RFO step: Lambda=-1.31327828D-05. Quartic linear search produced a step of -0.15543. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.58490 0.00015 -0.00002 0.00003 0.00001 2.58492 r2 2.53040 -0.00006 0.00002 -0.00007 -0.00005 2.53034 r3 2.54522 -0.00018 -0.00002 0.00003 0.00001 2.54522 r4 2.57180 -0.00014 0.00002 -0.00001 0.00000 2.57181 r5 2.64431 0.00019 0.00001 -0.00003 -0.00002 2.64429 r6 2.89262 0.00006 0.00001 0.00001 0.00002 2.89263 r7 3.71666 0.00010 0.00010 0.00003 0.00013 3.71679 r8 3.57260 0.00002 0.00003 -0.00010 -0.00008 3.57253 r9 3.55349 -0.00006 -0.00003 0.00013 0.00010 3.55359 r10 3.56580 0.00002 -0.00001 0.00015 0.00013 3.56593 r11 3.66935 -0.00007 0.00006 0.00053 0.00059 3.66994 r12 3.56423 -0.00005 -0.00006 -0.00061 -0.00067 3.56356 r13 3.59291 0.00000 0.00000 0.00007 0.00006 3.59298 r14 3.55793 0.00003 0.00000 -0.00001 -0.00001 3.55792 r15 2.82613 0.00000 0.00001 -0.00005 -0.00004 2.82608 r16 2.00827 0.00009 0.00000 0.00007 0.00007 2.00834 r17 2.01965 0.00001 0.00001 -0.00001 0.00000 2.01965 r18 2.02102 -0.00001 -0.00001 0.00000 -0.00001 2.02101 r19 2.01211 -0.00010 0.00001 -0.00012 -0.00011 2.01200 r20 2.07032 0.00002 -0.00003 0.00000 -0.00004 2.07028 r21 2.05720 0.00001 -0.00001 0.00007 0.00006 2.05726 r22 2.05179 -0.00005 0.00000 -0.00024 -0.00024 2.05155 r23 2.05759 0.00000 0.00000 0.00006 0.00006 2.05765 r24 2.05883 0.00001 0.00000 -0.00008 -0.00008 2.05875 r25 2.05019 -0.00003 -0.00003 -0.00005 -0.00008 2.05011 r26 2.04885 0.00011 0.00006 0.00032 0.00038 2.04924 r27 2.05649 0.00001 0.00001 0.00002 0.00002 2.05651 r28 2.05611 -0.00001 0.00000 -0.00002 -0.00002 2.05609 r29 2.05070 -0.00005 -0.00003 -0.00008 -0.00010 2.05059 r30 2.05489 0.00002 0.00002 0.00023 0.00025 2.05513 r31 2.04544 0.00000 -0.00004 -0.00044 -0.00048 2.04496 r32 2.05694 0.00000 0.00002 0.00019 0.00021 2.05715 r33 2.05502 0.00002 0.00002 0.00008 0.00010 2.05512 r34 2.05656 -0.00002 0.00000 -0.00009 -0.00009 2.05646 r35 2.05435 0.00004 -0.00003 0.00006 0.00004 2.05438 r36 2.05701 -0.00001 0.00000 0.00000 0.00000 2.05701 r37 2.05296 0.00002 0.00001 0.00000 0.00002 2.05297 r38 2.05641 0.00000 0.00000 0.00002 0.00002 2.05643 r39 2.03934 0.00000 -0.00004 0.00018 0.00014 2.03948 r40 2.03641 0.00001 0.00001 -0.00002 -0.00001 2.03640 r41 2.03953 0.00000 0.00003 -0.00014 -0.00011 2.03941 a1 2.12173 0.00039 0.00000 -0.00008 -0.00008 2.12165 a2 2.08179 -0.00018 -0.00001 -0.00005 -0.00005 2.08174 a3 2.11797 -0.00025 0.00000 0.00007 0.00007 2.11804 a4 2.11636 0.00082 0.00002 0.00016 0.00017 2.11653 a5 2.15682 -0.00091 -0.00003 -0.00088 -0.00091 2.15591 a6 1.92231 0.00056 -0.00017 0.00059 0.00042 1.92272 a7 1.91054 0.00017 -0.00017 0.00052 0.00035 1.91089 a8 2.00408 0.00004 -0.00013 -0.00038 -0.00051 2.00357 a9 1.90248 0.00049 0.00046 0.00117 0.00163 1.90411 a10 2.03959 0.00007 -0.00015 0.00081 0.00066 2.04025 a11 1.90432 0.00009 0.00039 0.00048 0.00087 1.90519 a12 1.94734 -0.00044 -0.00002 0.00086 0.00084 1.94818 a13 1.91596 0.00008 -0.00009 0.00006 -0.00004 1.91593 a14 2.11549 -0.00017 -0.00012 0.00012 0.00000 2.11550 a15 2.05233 0.00006 0.00001 0.00008 0.00008 2.05242 a16 2.11955 0.00001 0.00001 0.00001 0.00001 2.11957 a17 2.03669 0.00001 0.00002 -0.00002 0.00000 2.03669 a18 2.05784 -0.00007 -0.00002 -0.00010 -0.00013 2.05771 a19 1.83979 -0.00002 0.00012 -0.00004 0.00008 1.83987 a20 1.90158 -0.00002 -0.00011 -0.00049 -0.00060 1.90098 a21 2.02633 0.00021 -0.00001 0.00216 0.00215 2.02848 a22 1.92810 -0.00005 0.00015 -0.00121 -0.00106 1.92704 a23 1.86354 0.00003 0.00002 0.00058 0.00061 1.86415 a24 1.97249 -0.00005 0.00014 0.00022 0.00036 1.97285 a25 1.99619 -0.00013 -0.00023 -0.00110 -0.00133 1.99487 a26 1.90062 0.00001 -0.00014 -0.00025 -0.00039 1.90023 a27 1.94481 -0.00003 -0.00005 -0.00020 -0.00025 1.94456 a28 1.99681 0.00006 0.00018 0.00050 0.00068 1.99749 a29 1.89740 -0.00004 -0.00024 -0.00175 -0.00200 1.89540 a30 1.98458 0.00001 0.00014 0.00243 0.00257 1.98715 a31 1.96050 -0.00003 0.00004 -0.00086 -0.00082 1.95968 a32 1.89143 0.00005 -0.00007 0.00007 0.00000 1.89144 a33 1.96476 0.00008 -0.00007 0.00058 0.00051 1.96527 a34 1.99661 -0.00018 0.00018 -0.00090 -0.00072 1.99589 a35 1.95774 -0.00006 0.00002 -0.00085 -0.00083 1.95692 a36 1.96708 0.00011 0.00002 0.00164 0.00167 1.96874 a37 1.91809 0.00000 -0.00004 -0.00082 -0.00085 1.91724 a38 1.90216 -0.00001 -0.00005 0.00023 0.00018 1.90233 a39 1.89899 0.00001 0.00001 -0.00002 -0.00002 1.89897 a40 1.90250 -0.00002 0.00004 -0.00023 -0.00019 1.90231 d1 0.00907 -0.00006 0.00004 -0.00013 -0.00009 0.00898 d2 -0.01357 0.00000 -0.00004 0.00013 0.00009 -0.01348 d3 0.02112 0.00000 0.00000 0.00044 0.00044 0.02157 d4 3.22402 0.00001 0.00014 0.00048 0.00062 3.22464 d6 4.79017 -0.00020 -0.00043 -0.00026 -0.00069 4.78948 d7 2.73195 -0.00042 -0.00049 -0.00038 -0.00087 2.73108 d8 0.63863 0.00027 -0.00022 0.00148 0.00127 0.63989 d10 2.95563 -0.00028 0.00002 -0.00737 -0.00735 2.94827 d11 0.93837 0.00009 0.00018 -0.00585 -0.00566 0.93270 d12 5.11114 -0.00039 0.00005 -0.00714 -0.00710 5.10404 d13 3.13866 0.00003 -0.00103 0.00612 0.00509 3.14375 d14 3.15434 -0.00002 -0.00010 0.00061 0.00051 3.15485 d15 3.15204 -0.00002 0.00003 -0.00010 -0.00007 3.15196 d16 3.11981 0.00001 -0.00001 0.00006 0.00005 3.11986 d17 3.11964 0.00006 0.00008 -0.00018 -0.00009 3.11955 d18 8.07573 -0.00001 0.00039 0.00001 0.00040 8.07613 d19 3.19469 -0.00002 0.00342 -0.01032 -0.00690 3.18778 d20 1.09042 0.00009 0.00363 -0.01124 -0.00761 1.08281 d21 5.23804 0.00008 0.00344 -0.01131 -0.00787 5.23017 d22 3.15422 -0.00005 -0.00052 -0.00449 -0.00501 3.14922 d23 1.10539 -0.00004 -0.00065 -0.00519 -0.00584 1.09956 d24 5.21448 -0.00007 -0.00064 -0.00479 -0.00543 5.20905 d25 3.00908 -0.00001 -0.00005 -0.00686 -0.00691 3.00217 d26 0.95301 0.00001 0.00009 -0.00651 -0.00642 0.94659 d27 5.09970 -0.00001 -0.00004 -0.00670 -0.00675 5.09295 d28 3.64283 -0.00001 -0.00115 -0.02104 -0.02219 3.62064 d29 1.56224 -0.00001 -0.00105 -0.02107 -0.02212 1.54013 d30 5.70359 -0.00009 -0.00128 -0.02293 -0.02421 5.67938 d31 2.59178 -0.00011 0.00110 0.00141 0.00252 2.59430 d32 0.53368 -0.00005 0.00121 0.00136 0.00257 0.53625 d33 4.65326 -0.00001 0.00114 0.00097 0.00212 4.65538 d34 1.06046 -0.00008 -0.00138 0.00814 0.00676 1.06722 d35 -1.05939 0.00001 -0.00135 0.00765 0.00631 -1.05309 d36 3.13801 0.00000 -0.00133 0.00718 0.00585 3.14385 d37 -4.18229 -0.00003 0.01256 -0.06340 -0.05085 -4.23313 d38 0.01431 -0.00002 0.01285 -0.06494 -0.05209 -0.03778 d39 -2.07335 -0.00002 0.01253 -0.06329 -0.05077 -2.12412 d5 10.04149 0.00047 0.00054 0.00129 0.00183 10.04332 d9 6.02139 0.01736 0.00000 0.00000 0.00000 6.02139 Item Value Threshold Converged? Maximum Force 0.000909 0.002500 YES RMS Force 0.000177 0.001667 YES Maximum Displacement 0.052088 0.010000 NO RMS Displacement 0.009207 0.006667 NO Predicted change in Energy=-7.490370D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.367879( 1) 3 3 N 2 1.339000( 2) 1 121.562( 42) 4 4 C 3 1.346874( 3) 2 119.275( 43) 1 0.515( 82) 0 5 5 C 4 1.360941( 4) 3 121.355( 44) 2 -0.772( 83) 0 6 6 C 1 1.399299( 5) 2 121.268( 45) 3 1.236( 84) 0 7 7 C 6 1.530716( 6) 1 123.525( 46) 2 184.758( 85) 0 8 8 Si 7 1.966841( 7) 6 110.164( 47) 1 575.440( 86) 0 9 9 C 8 1.890501( 8) 7 109.486( 48) 6 274.417( 87) 0 10 10 C 8 1.880480( 9) 7 114.796( 49) 6 156.479( 88) 0 11 11 C 8 1.887011( 10) 7 109.098( 50) 6 36.663( 89) 0 12 12 Si 7 1.942048( 11) 6 116.898( 51) 1 345.000( 90) 0 13 13 C 12 1.885756( 12) 7 109.160( 52) 6 168.924( 91) 0 14 14 C 12 1.901321( 13) 7 111.623( 53) 6 53.440( 92) 0 15 15 C 12 1.882772( 14) 7 109.775( 54) 6 292.440( 93) 0 16 16 C 3 1.495499( 15) 2 121.209( 55) 1 180.124( 94) 0 17 17 H 1 1.062770( 16) 2 117.595( 56) 3 180.760( 95) 0 18 18 H 2 1.068753( 17) 1 121.442( 57) 6 180.594( 96) 0 19 19 H 4 1.069472( 18) 3 116.694( 58) 2 178.755( 97) 0 20 20 H 5 1.064705( 19) 4 117.898( 59) 3 178.737( 98) 0 21 21 H 7 1.095545( 20) 6 105.417( 60) 1 462.728( 99) 0 22 22 H 9 1.088654( 21) 8 108.918( 61) 7 182.646(100) 0 23 23 H 9 1.085635( 22) 8 116.223( 62) 7 62.041(101) 0 24 24 H 9 1.088859( 23) 8 110.411( 63) 7 299.667(102) 0 25 25 H 10 1.089441( 24) 8 106.808( 64) 7 180.437(103) 0 26 26 H 10 1.084870( 25) 8 113.036( 65) 7 63.000(104) 0 27 27 H 10 1.084409( 26) 8 114.297( 66) 7 298.457(105) 0 28 28 H 11 1.088259( 27) 8 108.875( 67) 7 172.012(106) 0 29 29 H 11 1.088038( 28) 8 111.415( 68) 7 54.236(107) 0 30 30 H 11 1.085127( 29) 8 114.448( 69) 7 291.805(108) 0 31 31 H 13 1.087530( 30) 12 108.598( 70) 7 207.447(109) 0 32 32 H 13 1.082146( 31) 12 113.855( 71) 7 88.243(110) 0 33 33 H 13 1.088596( 32) 12 112.282( 72) 7 325.404(111) 0 34 34 H 14 1.087524( 33) 12 108.371( 73) 7 148.642(112) 0 35 35 H 14 1.088234( 34) 12 112.601( 74) 7 30.725(113) 0 36 36 H 14 1.087132( 35) 12 114.356( 75) 7 266.734(114) 0 37 37 H 15 1.088525( 36) 12 112.123( 76) 7 61.147(115) 0 38 38 H 15 1.086386( 37) 12 112.801( 77) 7 -60.337(116) 0 39 39 H 15 1.088216( 38) 12 109.850( 78) 7 180.130(117) 0 40 40 H 16 1.079248( 39) 3 108.996( 79) 2 -242.541(118) 0 41 41 H 16 1.077618( 40) 3 108.803( 80) 2 -2.164(119) 0 42 42 H 16 1.079211( 41) 3 108.994( 81) 2 -121.703(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.367879 3 7 0 1.140931 0.000000 2.068733 4 6 0 2.317042 0.010552 1.412440 5 6 0 2.369179 0.005539 0.052507 6 6 0 1.195768 -0.025795 -0.726299 7 6 0 1.260581 0.078682 -2.252070 8 14 0 2.719930 -1.041961 -2.946998 9 6 0 4.339745 -0.068299 -2.900348 10 6 0 2.519539 -1.575894 -4.738914 11 6 0 2.831695 -2.618912 -1.916685 12 14 0 -0.399088 -0.194908 -3.222738 13 6 0 -0.154131 0.311617 -5.022600 14 6 0 -1.782118 0.940351 -2.579748 15 6 0 -0.948262 -1.987775 -3.052838 16 6 0 1.131727 -0.002760 3.564201 17 1 0 -0.941791 0.012487 -0.492294 18 1 0 -0.911766 0.010209 1.925383 19 1 0 3.201972 0.030886 2.012653 20 1 0 3.328017 0.035188 -0.409388 21 1 0 1.571389 1.108321 -2.460543 22 1 0 5.131491 -0.679555 -3.330083 23 1 0 4.683042 0.244997 -1.919229 24 1 0 4.262772 0.826573 -3.515891 25 1 0 3.385801 -2.189605 -4.983520 26 1 0 2.515245 -0.741707 -5.432497 27 1 0 1.640224 -2.181581 -4.928364 28 1 0 3.540503 -3.297445 -2.387313 29 1 0 1.875128 -3.135814 -1.876477 30 1 0 3.166236 -2.465629 -0.895858 31 1 0 -1.113060 0.625906 -5.428063 32 1 0 0.212954 -0.485668 -5.655550 33 1 0 0.524396 1.156710 -5.124872 34 1 0 -2.442638 1.179870 -3.409841 35 1 0 -1.402950 1.885672 -2.196534 36 1 0 -2.410594 0.492051 -1.814307 37 1 0 -1.135587 -2.262670 -2.016388 38 1 0 -0.221021 -2.690298 -3.450099 39 1 0 -1.877048 -2.143002 -3.598252 40 1 0 1.601141 -0.908386 3.916719 41 1 0 0.110187 0.033985 3.905325 42 1 0 1.664838 0.865369 3.920349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367879 0.000000 3 N 2.362494 1.339000 0.000000 4 C 2.713629 2.317495 1.346874 0.000000 5 C 2.369767 2.709842 2.360887 1.360941 0.000000 6 C 1.399299 2.411661 2.795689 2.415116 1.408693 7 C 2.582068 3.833965 4.323175 3.814365 2.558401 8 Si 4.143489 5.205945 5.360642 4.502755 3.196454 9 C 5.220160 6.087348 5.910063 4.764209 3.550766 10 C 5.593642 6.791498 7.122364 6.355862 5.047897 11 C 4.307073 5.066118 5.059737 4.273408 3.313515 12 Si 3.253198 4.612052 5.514464 5.376286 4.293100 13 C 5.034618 6.399928 7.215351 6.899789 5.676045 14 C 3.273424 4.432151 5.571073 5.797000 5.003590 15 C 3.764342 4.938946 5.877624 5.881686 4.962045 16 C 3.739564 2.470758 1.495499 2.456669 3.723352 17 H 1.062770 2.085034 3.301022 3.774653 3.355500 18 H 2.130380 1.068753 2.057722 3.269299 3.777868 19 H 3.782110 3.266392 2.062035 1.069472 2.129873 20 H 3.353287 3.773011 3.305400 2.083683 1.064705 21 H 3.122805 4.284210 4.682735 4.094032 2.857975 22 H 6.154953 6.990339 6.747857 5.557777 4.420592 23 H 5.066986 5.726778 5.339514 4.093035 3.049434 24 H 5.587123 6.534957 6.451135 5.360989 4.122288 25 H 6.410420 7.523183 7.718036 6.847718 5.586927 26 H 6.032297 7.288463 7.662070 6.889001 5.537597 27 H 5.633685 6.862384 7.346289 6.743095 5.488529 28 H 5.395143 6.124522 6.040483 5.184383 4.270179 29 H 4.107384 4.886233 5.092843 4.572951 3.719296 30 H 4.111804 4.607481 4.355454 3.490106 2.764302 31 H 5.576247 6.914874 7.853291 7.677027 6.522844 32 H 5.680358 7.043420 7.794970 7.391204 6.121479 33 H 5.279894 6.615798 7.312048 6.874860 5.615485 34 H 4.357245 5.494104 6.651979 6.875773 6.043218 35 H 3.216954 4.269551 5.312212 5.511725 4.777242 36 H 3.056925 4.022361 5.285210 5.744065 5.154408 37 H 3.236519 4.226405 5.195231 5.370758 4.659236 38 H 4.380609 5.522632 6.288889 6.113971 5.122980 39 H 4.589464 5.725226 6.768705 6.880059 5.997892 40 H 4.327760 3.144106 2.109979 2.761951 4.044412 41 H 3.907027 2.540065 2.106338 3.329449 4.466325 42 H 4.346226 3.167909 2.109934 2.728679 4.024376 6 7 8 9 10 6 C 0.000000 7 C 1.530716 0.000000 8 Si 2.878744 1.966841 0.000000 9 C 3.822681 3.150098 1.890501 0.000000 10 C 4.500695 3.241449 1.880480 2.994381 0.000000 11 C 3.289002 3.139728 1.887011 3.122088 3.024947 12 Si 2.967216 1.942048 3.243733 4.751474 3.567113 13 C 4.516002 3.119537 3.794802 4.984296 3.285070 14 C 3.638202 3.179287 4.932836 6.212678 5.431182 15 C 3.722770 3.128972 3.789644 5.627669 3.877904 16 C 4.291040 5.818268 6.782185 7.217068 8.564023 17 H 2.150670 2.819865 4.532729 5.805159 5.704169 18 H 3.387390 4.709023 6.167364 7.132476 7.661751 19 H 3.395575 4.686059 5.097206 5.044002 6.973602 20 H 2.156534 2.769776 2.823028 2.690573 4.689778 21 H 2.105923 1.095545 2.485860 3.040009 3.646227 22 H 4.764138 4.089129 2.468546 1.088654 3.100085 23 H 3.695605 3.442627 2.562495 1.085635 3.993372 24 H 4.232596 3.342115 2.489060 1.088859 3.210373 25 H 5.253784 4.137935 2.430615 3.122427 1.089441 26 H 4.939823 3.516011 2.511922 3.192813 1.084870 27 H 4.743660 3.523559 2.527906 3.983243 1.084409 28 H 4.354360 4.076097 2.464507 3.365914 3.088063 29 H 3.384769 3.294196 2.498785 4.065993 3.322975 30 H 3.140746 3.456060 2.536374 3.338008 3.997365 31 H 5.278445 4.002569 4.860995 6.050152 4.303327 32 H 5.047268 3.605508 3.732377 4.979531 2.710930 33 H 4.603965 3.155488 3.794424 4.583234 3.405390 34 H 4.678997 4.033222 5.639403 6.915072 5.829568 35 H 3.545226 3.219114 5.111983 6.106709 5.816533 36 H 3.802337 3.720220 5.473432 6.860069 6.093926 37 H 3.478959 3.358437 4.149840 5.964554 4.609095 38 H 4.065212 3.361201 3.408712 5.289394 3.227012 39 H 4.708808 4.073426 4.771648 6.590900 4.577411 40 H 4.743512 6.256535 6.955583 7.394464 8.729777 41 H 4.757521 6.264097 7.410988 8.013539 9.116993 42 H 4.754528 6.235467 7.204969 7.385714 9.037318 11 12 13 14 15 11 C 0.000000 12 Si 4.244942 0.000000 13 C 5.210553 1.885756 0.000000 14 C 5.864749 1.901321 3.002195 0.000000 15 C 3.997156 1.882772 3.130145 3.081080 0.000000 16 C 6.306683 6.960090 8.688234 6.864988 7.214697 17 H 4.815843 2.791570 4.607989 2.434039 3.249227 18 H 5.973882 5.177650 6.995665 4.681760 5.364322 19 H 4.753760 6.358297 7.799810 6.838014 6.852638 20 H 3.092333 4.675382 5.786492 5.625234 5.419112 21 H 3.971954 2.482363 3.190031 3.359827 4.035501 22 H 3.323832 5.552811 5.637805 7.140385 6.225087 23 H 3.410201 5.265045 5.747486 6.535909 6.162949 24 H 4.059163 4.781454 4.695145 6.118007 5.940526 25 H 3.145921 4.626505 4.334599 6.502471 4.748934 26 H 3.998121 3.698022 2.898806 5.425387 4.383075 27 H 3.268191 3.318859 3.073211 5.193735 3.202409 28 H 1.088259 5.083704 5.798309 6.806339 4.723047 29 H 1.088038 3.953910 5.089279 5.521337 3.267010 30 H 1.085127 4.825151 5.980630 6.238782 4.670118 31 H 6.198364 2.459055 1.087530 2.942688 3.535559 32 H 5.038615 2.525413 1.082146 3.933752 3.221624 33 H 5.465474 2.509543 1.088596 3.441580 4.043493 34 H 6.669246 2.470044 2.931232 1.087524 3.520594 35 H 6.188846 2.527775 3.467542 1.088234 3.992943 36 H 6.096734 2.549852 3.926490 1.087132 3.133992 37 H 3.984492 2.504666 4.077685 3.315829 1.088525 38 H 3.416948 2.512045 3.389502 4.046745 1.086386 39 H 5.022591 2.473953 3.319994 3.248604 1.088216 40 H 6.202319 7.448611 9.191344 7.554360 7.499284 41 H 6.952716 7.149897 8.936151 6.816047 7.322832 42 H 6.897299 7.510504 9.142846 7.357879 7.974588 16 17 18 19 20 16 C 0.000000 17 H 4.555750 0.000000 18 H 2.619496 2.417864 0.000000 19 H 2.587343 4.842094 4.114716 0.000000 20 H 4.540324 4.270673 4.840201 2.425323 0.000000 21 H 6.142096 3.375046 5.158319 4.881512 2.905958 22 H 7.999207 6.739193 8.038448 5.724736 3.506256 23 H 6.537677 5.807663 6.792499 4.207031 2.039542 24 H 7.785817 6.073908 7.553129 5.685352 3.339224 25 H 9.106408 6.614255 8.428594 7.342399 5.086819 26 H 9.132400 6.076637 8.151575 7.516566 5.147405 27 H 8.782340 5.582066 7.634818 7.450624 5.308847 28 H 7.216486 5.885381 7.025854 5.527395 3.881209 29 H 6.322155 4.445536 5.667308 5.187855 3.783978 30 H 5.486080 4.814541 5.542497 3.833184 2.552824 31 H 9.289515 4.976689 7.381921 8.621938 6.727496 32 H 9.277992 5.314208 7.679937 8.246356 6.123489 33 H 8.787104 4.991967 7.285816 7.705917 5.599454 34 H 7.925399 3.482442 5.672414 7.911083 6.604049 35 H 6.570908 2.574088 4.555088 6.508671 5.385186 36 H 6.459197 2.033491 4.057578 6.808759 5.925722 37 H 6.433574 2.745316 4.555615 6.348858 5.271277 38 H 7.632378 4.071015 6.055218 6.997384 5.410163 39 H 8.058169 3.894587 6.006548 7.874293 6.481208 40 H 1.079248 5.172417 3.335257 2.659014 4.752645 41 H 1.077618 4.521744 2.228256 3.625100 5.382488 42 H 1.079211 5.195511 3.368987 2.588136 4.711899 21 22 23 24 25 21 H 0.000000 22 H 4.077613 0.000000 23 H 3.274253 1.745397 0.000000 24 H 2.904597 1.748605 1.750483 0.000000 25 H 4.531425 2.839285 4.123106 3.467036 0.000000 26 H 3.625738 3.356896 4.244524 3.030961 1.748100 27 H 4.113190 4.123049 4.919545 4.233418 1.746466 28 H 4.826339 3.205215 3.751453 4.336229 2.826930 29 H 4.294889 4.330137 4.395009 4.908058 3.582062 30 H 4.214842 3.602463 3.270395 4.348052 4.102851 31 H 4.030529 6.715666 6.786148 5.709311 5.325830 32 H 3.820237 5.444024 5.871597 4.764571 3.663602 33 H 2.863072 5.274321 5.329325 4.083290 4.405160 34 H 4.125372 7.799439 7.339702 6.715548 6.913792 35 H 3.085558 7.110854 6.309359 5.912935 6.878031 36 H 4.080883 7.781599 7.098713 6.895006 7.129753 37 H 4.346099 6.596083 6.336740 6.397985 5.408526 38 H 4.315259 5.718993 5.916871 5.698869 3.951106 39 H 4.874136 7.164720 7.180281 6.820743 5.442308 40 H 6.688607 8.064233 6.699753 8.083196 9.167376 41 H 6.619183 8.835935 7.408168 8.540879 9.730651 42 H 6.386199 8.183717 6.602657 7.877083 9.569402 26 27 28 29 30 26 H 0.000000 27 H 1.758707 0.000000 28 H 4.105618 3.363503 0.000000 29 H 4.334372 3.206206 1.749444 0.000000 30 H 4.896610 4.320938 1.748266 1.754344 0.000000 31 H 3.877497 3.963869 6.804006 5.974409 6.957790 32 H 2.327198 2.332814 5.446103 4.905863 5.941110 33 H 2.768049 3.525319 6.035779 5.549983 6.163214 34 H 5.688954 5.502275 7.542539 6.294397 7.146274 35 H 5.720737 5.767699 7.165112 6.005294 6.442285 36 H 6.235170 5.766696 7.078430 5.615397 6.379063 37 H 5.226060 4.023842 4.803557 3.137891 4.449996 38 H 3.900521 2.430698 3.955655 2.658686 4.248310 39 H 4.961887 3.760570 5.670006 4.246058 5.730771 40 H 9.395275 8.936333 7.014951 6.212698 5.294848 41 H 9.673723 9.234923 7.903340 6.825824 6.216016 42 H 9.527938 9.358645 7.786767 7.046763 6.045295 31 32 33 34 35 31 H 0.000000 32 H 1.745182 0.000000 33 H 1.747839 1.753858 0.000000 34 H 2.479491 3.856086 3.427121 0.000000 35 H 3.480492 4.494351 3.580672 1.746774 0.000000 36 H 3.841971 4.753324 4.473900 1.737771 1.761711 37 H 4.470336 4.268465 4.910231 3.937153 4.160851 38 H 3.962989 3.148451 4.261453 4.462667 4.889569 39 H 3.405691 3.368581 4.357247 3.375924 4.291829 40 H 9.851187 9.681636 9.336721 8.625047 7.362281 41 H 9.431799 9.575538 9.109146 7.832089 6.553702 42 H 9.755350 9.779115 9.121486 8.408445 6.918714 36 37 38 39 40 36 H 0.000000 37 H 3.042198 0.000000 38 H 4.194924 1.753517 0.000000 39 H 3.226551 1.751108 1.750402 0.000000 40 H 7.134416 6.672744 7.795222 8.372386 0.000000 41 H 6.267245 6.472500 7.850712 8.061764 1.763841 42 H 7.045196 7.271303 8.397781 8.838812 1.774902 41 42 41 H 0.000000 42 H 1.763055 0.000000 Interatomic angles: C1-C2-N3=121.5617 C2-N3-C4=119.275 N3-C4-C5=121.3546 C2-C1-C6=121.2682 C1-C6-C7=123.5245 C6-C7-Si8=110.164 C7-Si8-C9=109.4858 C7-Si8-C10=114.7961 C9-Si8-C10=105.1326 C7-Si8-C11=109.0977 C9-Si8-C11=111.4803 C10-Si8-C11=106.8172 C6-C7-Si12=116.8978 Si8-C7-Si12=112.162 C7-Si12-C13=109.1595 C7-Si12-C14=111.6228 C13-Si12-C14=104.8853 C7-Si12-C15=109.7745 C13-Si12-C15=112.3211 C14-Si12-C15=109.0194 C2-N3-C16=121.209 C4-N3-C16=119.5149 C2-C1-H17=117.5949 C6-C1-H17=121.1351 C1-C2-H18=121.4423 N3-C2-H18=116.9931 N3-C4-H19=116.6936 C5-C4-H19=121.95 C4-C5-H20=117.8981 C6-C7-H21=105.4167 Si8-C7-H21=104.9371 Si12-C7-H21=106.2448 Si8-C9-H22=108.9183 Si8-C9-H23=116.2233 H22-C9-H23=106.7858 Si8-C9-H24=110.4111 H22-C9-H24=106.8406 H23-C9-H24=107.2217 Si8-C10-H25=106.8079 Si8-C10-H26=113.036 H25-C10-H26=107.0233 Si8-C10-H27=114.2975 H25-C10-H27=106.9114 H26-C10-H27=108.3353 Si8-C11-H28=108.8751 Si8-C11-H29=111.4151 H28-C11-H29=107.0012 Si8-C11-H30=114.4476 H28-C11-H30=107.1041 H29-C11-H30=107.6612 Si12-C13-H31=108.5985 Si12-C13-H32=113.8552 H31-C13-H32=107.0951 Si12-C13-H33=112.2815 H31-C13-H33=106.8713 H32-C13-H33=107.7925 Si12-C14-H34=108.3712 Si12-C14-H35=112.6014 H34-C14-H35=106.8033 Si12-C14-H36=114.356 H34-C14-H36=106.0888 H35-C14-H36=108.1618 Si12-C15-H37=112.1231 Si12-C15-H38=112.8007 H37-C15-H38=107.4619 Si12-C15-H39=109.8497 H37-C15-H39=107.1169 H38-C15-H39=107.2069 N3-C16-H40=108.9957 N3-C16-H41=108.8032 H40-C16-H41=109.7263 N3-C16-H42=108.9944 H40-C16-H42=110.6315 H41-C16-H42=109.6566 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.613382 1.220623 0.035476 2 6 0 2.971701 1.212728 0.196714 3 7 0 3.693299 0.100521 0.009066 4 6 0 3.069246 -1.035514 -0.357066 5 6 0 1.719408 -1.079497 -0.524883 6 6 0 0.916043 0.057254 -0.308512 7 6 0 -0.585504 0.027959 -0.604469 8 14 0 -1.372613 -1.652035 0.048635 9 6 0 -1.177081 -2.993990 -1.268529 10 6 0 -3.218370 -1.574065 0.399786 11 6 0 -0.529688 -2.141649 1.664359 12 14 0 -1.618385 1.580485 -0.061906 13 6 0 -3.341480 1.473438 -0.820563 14 6 0 -0.879443 3.190129 -0.753305 15 6 0 -1.669730 1.686433 1.817181 16 6 0 5.177789 0.100173 0.190185 17 1 0 1.104810 2.141176 0.188495 18 1 0 3.506001 2.097519 0.468563 19 1 0 3.687509 -1.893655 -0.515546 20 1 0 1.285724 -2.001078 -0.835050 21 1 0 -0.666245 -0.027796 -1.695611 22 1 0 -1.656837 -3.905917 -0.917259 23 1 0 -0.158805 -3.258565 -1.536330 24 1 0 -1.686376 -2.702810 -2.185833 25 1 0 -3.512901 -2.560021 0.757593 26 1 0 -3.810556 -1.367463 -0.485412 27 1 0 -3.496430 -0.862988 1.169847 28 1 0 -1.059710 -2.988788 2.095334 29 1 0 -0.571145 -1.335743 2.394170 30 1 0 0.509283 -2.436011 1.557623 31 1 0 -3.729247 2.481927 -0.944296 32 1 0 -4.054127 0.930897 -0.213255 33 1 0 -3.329879 1.016013 -1.808322 34 1 0 -1.690829 3.893443 -0.925672 35 1 0 -0.380865 3.044504 -1.709582 36 1 0 -0.185414 3.689499 -0.081882 37 1 0 -0.676581 1.797006 2.248824 38 1 0 -2.129262 0.815260 2.275573 39 1 0 -2.250189 2.554766 2.122594 40 1 0 5.433470 -0.573216 0.993896 41 1 0 5.497829 1.099146 0.436941 42 1 0 5.644008 -0.213177 -0.731307 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5676160 0.3053843 0.2295995 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1423.5440174660 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65828487 A.U. after 10 cycles Convg = 0.3391D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000558738 -0.008113355 -0.000521820 2 6 -0.000027951 -0.000004306 -0.000018311 3 7 0.000143994 0.000003487 -0.000001040 4 6 -0.000021159 0.000003549 0.000020650 5 6 -0.000014797 -0.000148579 -0.000082859 6 6 0.000216587 0.015386829 0.001048258 7 6 0.001277989 -0.012299755 -0.000901447 8 14 0.000016470 -0.000081588 0.000049568 9 6 0.000004328 0.000004026 -0.000125278 10 6 -0.000034380 0.000080220 -0.000033879 11 6 -0.000044342 0.000069374 0.000061251 12 14 -0.000935772 0.005064244 0.000328056 13 6 -0.000028836 0.000054669 0.000006479 14 6 0.000014806 0.000050449 -0.000037890 15 6 -0.000091591 -0.000006092 -0.000076265 16 6 -0.000064391 0.000015266 0.000003770 17 1 0.000020139 -0.000021815 0.000024399 18 1 -0.000006356 -0.000008155 0.000016263 19 1 -0.000006077 -0.000004244 -0.000011449 20 1 0.000027383 -0.000040474 -0.000030291 21 1 0.000073330 -0.000017223 -0.000004071 22 1 0.000005446 0.000009544 -0.000024863 23 1 -0.000022566 -0.000046869 0.000065873 24 1 -0.000015903 0.000012333 0.000021596 25 1 0.000032693 0.000019725 0.000012388 26 1 0.000065943 -0.000032964 0.000016586 27 1 0.000015032 0.000019631 -0.000016349 28 1 0.000012176 0.000021361 0.000006484 29 1 0.000011779 -0.000014022 -0.000000393 30 1 0.000014129 0.000043806 0.000055519 31 1 0.000019705 0.000016753 -0.000018037 32 1 0.000015475 -0.000051225 0.000001801 33 1 -0.000022795 0.000007282 0.000025274 34 1 0.000039758 0.000025162 -0.000000427 35 1 0.000002223 -0.000029907 0.000060384 36 1 -0.000043140 -0.000012662 -0.000012311 37 1 0.000012962 -0.000006965 0.000023386 38 1 -0.000065386 0.000082545 0.000030825 39 1 -0.000027356 -0.000043843 0.000038130 40 1 0.000001134 0.000004686 -0.000002452 41 1 -0.000016804 0.000006248 0.000009811 42 1 0.000004856 -0.000017147 -0.000007320 ------------------------------------------------------------------- Cartesian Forces: Max 0.015386829 RMS 0.001961656 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000103( 1) 3 N 2 -0.000007( 2) 1 -0.000370( 42) 4 C 3 0.000036( 3) 2 -0.000271( 43) 1 -0.000916( 82) 0 5 C 4 0.000114( 4) 3 -0.000016( 44) 2 -0.000410( 83) 0 6 C 1 -0.000022( 5) 2 -0.000466( 45) 3 -0.000896( 84) 0 7 C 6 -0.000023( 6) 1 0.000410( 46) 2 -0.000390( 85) 0 8 Si 7 -0.000046( 7) 6 -0.000649( 47) 1 -0.000600( 86) 0 9 C 8 -0.000037( 8) 7 0.000021( 48) 6 -0.000023( 87) 0 10 C 8 -0.000013( 9) 7 0.000198( 49) 6 0.000482( 88) 0 11 C 8 -0.000034( 10) 7 -0.000382( 50) 6 -0.000490( 89) 0 12 Si 7 0.000038( 11) 6 -0.000172( 51) 1 0.017976( 90) 0 13 C 12 -0.000010( 12) 7 -0.000064( 52) 6 -0.000079( 91) 0 14 C 12 0.000013( 13) 7 -0.000090( 53) 6 -0.000027( 92) 0 15 C 12 0.000027( 14) 7 0.000339( 54) 6 0.000320( 93) 0 16 C 3 0.000004( 15) 2 -0.000191( 55) 1 -0.000040( 94) 0 17 H 1 -0.000029( 16) 2 -0.000024( 56) 3 -0.000038( 95) 0 18 H 2 0.000014( 17) 1 0.000021( 57) 6 0.000014( 96) 0 19 H 4 -0.000012( 18) 3 0.000012( 58) 2 0.000007( 97) 0 20 H 5 0.000037( 19) 4 0.000033( 59) 3 0.000073( 98) 0 21 H 7 0.000005( 20) 6 0.000010( 60) 1 0.000150( 99) 0 22 H 9 0.000008( 21) 8 0.000014( 61) 7 0.000049( 100) 0 23 H 9 0.000039( 22) 8 -0.000135( 62) 7 0.000064( 101) 0 24 H 9 -0.000001( 23) 8 -0.000014( 63) 7 0.000055( 102) 0 25 H 10 0.000012( 24) 8 -0.000052( 64) 7 -0.000056( 103) 0 26 H 10 -0.000036( 25) 8 0.000002( 65) 7 0.000125( 104) 0 27 H 10 -0.000020( 26) 8 0.000038( 66) 7 0.000021( 105) 0 28 H 11 -0.000008( 27) 8 -0.000024( 67) 7 0.000041( 106) 0 29 H 11 -0.000004( 28) 8 0.000030( 68) 7 0.000020( 107) 0 30 H 11 0.000063( 29) 8 -0.000071( 69) 7 0.000015( 108) 0 31 H 13 -0.000006( 30) 12 0.000057( 70) 7 0.000028( 109) 0 32 H 13 0.000042( 31) 12 -0.000068( 71) 7 -0.000002( 110) 0 33 H 13 -0.000011( 32) 12 -0.000047( 72) 7 -0.000046( 111) 0 34 H 14 -0.000018( 33) 12 -0.000018( 73) 7 -0.000083( 112) 0 35 H 14 -0.000004( 34) 12 0.000005( 74) 7 -0.000128( 113) 0 36 H 14 0.000021( 35) 12 0.000024( 75) 7 -0.000074( 114) 0 37 H 15 0.000022( 36) 12 -0.000007( 76) 7 -0.000032( 115) 0 38 H 15 -0.000108( 37) 12 -0.000033( 77) 7 -0.000010( 116) 0 39 H 15 0.000010( 38) 12 0.000108( 78) 7 -0.000068( 117) 0 40 H 16 -0.000004( 39) 3 -0.000002( 79) 2 0.000006( 118) 0 41 H 16 0.000019( 40) 3 0.000008( 80) 2 -0.000011( 119) 0 42 H 16 -0.000014( 41) 3 -0.000006( 81) 2 -0.000025( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.017976480 RMS 0.001652446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 76 out of a maximum of 130 on scan point 19 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 61 62 63 65 64 66 67 68 69 70 71 72 73 74 75 76 Trust test= 3.77D-01 RLast= 1.01D-01 DXMaxT set to 1.44D-01 Eigenvalues --- 0.00004 0.00112 0.00358 0.00500 0.00626 Eigenvalues --- 0.00709 0.01622 0.03225 0.03658 0.04196 Eigenvalues --- 0.06038 0.07514 0.07818 0.07905 0.07991 Eigenvalues --- 0.08244 0.08288 0.08375 0.08477 0.08922 Eigenvalues --- 0.09046 0.09327 0.09581 0.09708 0.10076 Eigenvalues --- 0.10612 0.11836 0.13181 0.14095 0.15913 Eigenvalues --- 0.17170 0.17804 0.18317 0.18502 0.18756 Eigenvalues --- 0.18959 0.19596 0.19837 0.20035 0.20183 Eigenvalues --- 0.20674 0.21777 0.22058 0.22697 0.23267 Eigenvalues --- 0.23556 0.24508 0.26899 0.28438 0.29513 Eigenvalues --- 0.30031 0.30210 0.30378 0.30753 0.31231 Eigenvalues --- 0.31717 0.31762 0.31993 0.32499 0.32675 Eigenvalues --- 0.33141 0.33332 0.33396 0.33727 0.33930 Eigenvalues --- 0.34151 0.34267 0.34738 0.35119 0.35181 Eigenvalues --- 0.35657 0.36405 0.36619 0.37430 0.37622 Eigenvalues --- 0.38177 0.38387 0.38414 0.38427 0.38465 Eigenvalues --- 0.38499 0.38527 0.38550 0.38625 0.38641 Eigenvalues --- 0.38697 0.38851 0.39141 0.39290 0.39384 Eigenvalues --- 0.39558 0.40021 0.40228 0.40625 0.40823 Eigenvalues --- 0.41175 0.41254 0.41304 0.41318 0.41613 Eigenvalues --- 0.43239 0.44617 0.46527 0.47276 0.49133 Eigenvalues --- 0.51377 0.51790 0.54024 0.56297 0.58122 Eigenvalues --- 0.61626 0.68889 0.74364 0.79368 0.83981 Eigenvalues --- 1.16325 2.15459 3.50410 24.157711000.00000 RFO step: Lambda=-4.78844968D-05. Quartic linear search produced a step of -0.37619. Maximum step size ( 0.144) exceeded in Quadratic search. -- Step size scaled by 0.217 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.58492 -0.00010 -0.00001 0.00003 0.00002 2.58494 r2 2.53034 -0.00001 0.00002 0.00001 0.00003 2.53037 r3 2.54522 0.00004 0.00000 -0.00002 -0.00002 2.54520 r4 2.57181 0.00011 0.00000 0.00002 0.00002 2.57182 r5 2.64429 -0.00002 0.00001 0.00005 0.00006 2.64435 r6 2.89263 -0.00002 -0.00001 0.00031 0.00030 2.89294 r7 3.71679 -0.00005 -0.00005 -0.00099 -0.00104 3.71575 r8 3.57253 -0.00004 0.00003 0.00020 0.00022 3.57275 r9 3.55359 -0.00001 -0.00004 -0.00019 -0.00023 3.55336 r10 3.56593 -0.00003 -0.00005 0.00004 -0.00001 3.56592 r11 3.66994 0.00004 -0.00022 0.00023 0.00001 3.66995 r12 3.56356 -0.00001 0.00025 -0.00071 -0.00046 3.56311 r13 3.59298 0.00001 -0.00002 0.00020 0.00017 3.59315 r14 3.55792 0.00003 0.00000 -0.00007 -0.00007 3.55786 r15 2.82608 0.00000 0.00002 -0.00004 -0.00002 2.82606 r16 2.00834 -0.00003 -0.00003 -0.00007 -0.00010 2.00824 r17 2.01965 0.00001 0.00000 -0.00001 -0.00001 2.01964 r18 2.02101 -0.00001 0.00000 0.00002 0.00002 2.02103 r19 2.01200 0.00004 0.00004 -0.00008 -0.00004 2.01196 r20 2.07028 0.00001 0.00001 0.00031 0.00032 2.07060 r21 2.05726 0.00001 -0.00002 0.00001 -0.00001 2.05725 r22 2.05155 0.00004 0.00009 0.00006 0.00015 2.05170 r23 2.05765 0.00000 -0.00002 -0.00004 -0.00006 2.05759 r24 2.05875 0.00001 0.00003 0.00008 0.00011 2.05886 r25 2.05011 -0.00004 0.00003 0.00028 0.00031 2.05042 r26 2.04924 -0.00002 -0.00014 -0.00040 -0.00054 2.04870 r27 2.05651 -0.00001 -0.00001 -0.00008 -0.00009 2.05642 r28 2.05609 0.00000 0.00001 0.00002 0.00003 2.05612 r29 2.05059 0.00006 0.00004 0.00025 0.00029 2.05088 r30 2.05513 -0.00001 -0.00009 0.00017 0.00007 2.05521 r31 2.04496 0.00004 0.00018 -0.00052 -0.00034 2.04462 r32 2.05715 -0.00001 -0.00008 0.00040 0.00032 2.05747 r33 2.05512 -0.00002 -0.00004 -0.00011 -0.00015 2.05497 r34 2.05646 0.00000 0.00004 -0.00009 -0.00005 2.05641 r35 2.05438 0.00002 -0.00001 0.00030 0.00029 2.05467 r36 2.05701 0.00002 0.00000 0.00013 0.00013 2.05715 r37 2.05297 -0.00011 -0.00001 -0.00025 -0.00025 2.05272 r38 2.05643 0.00001 -0.00001 0.00000 0.00000 2.05643 r39 2.03948 0.00000 -0.00005 0.00020 0.00015 2.03963 r40 2.03640 0.00002 0.00000 0.00000 0.00000 2.03640 r41 2.03941 -0.00001 0.00004 -0.00019 -0.00015 2.03926 a1 2.12165 -0.00037 0.00003 0.00004 0.00007 2.12172 a2 2.08174 -0.00027 0.00002 -0.00002 0.00000 2.08174 a3 2.11804 -0.00002 -0.00003 0.00004 0.00001 2.11805 a4 2.11653 -0.00047 -0.00006 -0.00005 -0.00011 2.11642 a5 2.15591 0.00041 0.00034 0.00022 0.00056 2.15647 a6 1.92272 -0.00065 -0.00016 0.00046 0.00030 1.92303 a7 1.91089 0.00002 -0.00013 0.00154 0.00141 1.91230 a8 2.00357 0.00020 0.00019 0.00154 0.00173 2.00530 a9 1.90411 -0.00038 -0.00061 -0.00387 -0.00448 1.89963 a10 2.04025 -0.00017 -0.00025 0.00114 0.00089 2.04114 a11 1.90519 -0.00006 -0.00033 -0.00143 -0.00176 1.90344 a12 1.94818 -0.00009 -0.00032 0.00037 0.00006 1.94824 a13 1.91593 0.00034 0.00001 0.00174 0.00175 1.91768 a14 2.11550 -0.00019 0.00000 0.00031 0.00031 2.11581 a15 2.05242 -0.00002 -0.00003 -0.00013 -0.00016 2.05225 a16 2.11957 0.00002 -0.00001 -0.00002 -0.00003 2.11954 a17 2.03669 0.00001 0.00000 -0.00005 -0.00005 2.03664 a18 2.05771 0.00003 0.00005 -0.00011 -0.00006 2.05765 a19 1.83987 0.00001 -0.00003 -0.00108 -0.00111 1.83876 a20 1.90098 0.00001 0.00023 0.00004 0.00027 1.90125 a21 2.02848 -0.00013 -0.00081 -0.00032 -0.00112 2.02735 a22 1.92704 -0.00001 0.00040 -0.00003 0.00037 1.92741 a23 1.86415 -0.00005 -0.00023 -0.00078 -0.00101 1.86314 a24 1.97285 0.00000 -0.00013 -0.00256 -0.00270 1.97015 a25 1.99487 0.00004 0.00050 0.00300 0.00349 1.99836 a26 1.90023 -0.00002 0.00015 0.00132 0.00147 1.90170 a27 1.94456 0.00003 0.00009 0.00064 0.00074 1.94530 a28 1.99749 -0.00007 -0.00025 -0.00190 -0.00215 1.99533 a29 1.89540 0.00006 0.00075 -0.00036 0.00039 1.89580 a30 1.98715 -0.00007 -0.00097 0.00271 0.00175 1.98889 a31 1.95968 -0.00005 0.00031 -0.00259 -0.00228 1.95740 a32 1.89144 -0.00002 0.00000 0.00010 0.00009 1.89153 a33 1.96527 0.00001 -0.00019 0.00129 0.00110 1.96636 a34 1.99589 0.00002 0.00027 -0.00194 -0.00167 1.99422 a35 1.95692 -0.00001 0.00031 -0.00102 -0.00071 1.95621 a36 1.96874 -0.00003 -0.00063 0.00017 -0.00046 1.96829 a37 1.91724 0.00011 0.00032 0.00070 0.00102 1.91826 a38 1.90233 0.00000 -0.00007 0.00028 0.00022 1.90255 a39 1.89897 0.00001 0.00001 0.00000 0.00000 1.89898 a40 1.90231 -0.00001 0.00007 -0.00025 -0.00018 1.90213 d1 0.00898 -0.00092 0.00003 -0.00075 -0.00072 0.00826 d2 -0.01348 -0.00041 -0.00003 0.00063 0.00060 -0.01288 d3 0.02157 -0.00090 -0.00017 -0.00072 -0.00088 0.02069 d4 3.22464 -0.00039 -0.00023 -0.00172 -0.00195 3.22269 d6 4.78948 -0.00002 0.00026 0.00621 0.00647 4.79594 d7 2.73108 0.00048 0.00033 0.00780 0.00812 2.73921 d8 0.63989 -0.00049 -0.00048 0.00436 0.00388 0.64378 d10 2.94827 -0.00008 0.00277 -0.00799 -0.00522 2.94305 d11 0.93270 -0.00003 0.00213 -0.00700 -0.00487 0.92783 d12 5.10404 0.00032 0.00267 -0.00700 -0.00433 5.09972 d13 3.14375 -0.00004 -0.00191 0.00540 0.00348 3.14723 d14 3.15485 -0.00004 -0.00019 0.00050 0.00030 3.15515 d15 3.15196 0.00001 0.00003 -0.00042 -0.00039 3.15157 d16 3.11986 0.00001 -0.00002 0.00070 0.00068 3.12054 d17 3.11955 0.00007 0.00003 0.00026 0.00029 3.11984 d18 8.07613 0.00015 -0.00015 -0.00373 -0.00388 8.07224 d19 3.18778 0.00005 0.00260 -0.00291 -0.00032 3.18747 d20 1.08281 0.00006 0.00286 -0.00323 -0.00037 1.08245 d21 5.23017 0.00006 0.00296 -0.00306 -0.00010 5.23007 d22 3.14922 -0.00006 0.00188 0.00973 0.01162 3.16083 d23 1.09956 0.00013 0.00220 0.01238 0.01457 1.11413 d24 5.20905 0.00002 0.00204 0.01146 0.01350 5.22255 d25 3.00217 0.00004 0.00260 -0.00082 0.00178 3.00395 d26 0.94659 0.00002 0.00241 -0.00243 -0.00001 0.94658 d27 5.09295 0.00002 0.00254 -0.00126 0.00127 5.09423 d28 3.62064 0.00003 0.00835 -0.03745 -0.02910 3.59154 d29 1.54013 0.00000 0.00832 -0.03863 -0.03031 1.50981 d30 5.67938 -0.00005 0.00911 -0.03955 -0.03044 5.64894 d31 2.59430 -0.00008 -0.00095 -0.01422 -0.01517 2.57913 d32 0.53625 -0.00013 -0.00097 -0.01495 -0.01592 0.52033 d33 4.65538 -0.00007 -0.00080 -0.01510 -0.01589 4.63949 d34 1.06722 -0.00003 -0.00254 0.00818 0.00563 1.07286 d35 -1.05309 -0.00001 -0.00237 0.00832 0.00595 -1.04713 d36 3.14385 -0.00007 -0.00220 0.00763 0.00543 3.14928 d37 -4.23313 0.00001 0.01913 -0.06942 -0.05030 -4.28343 d38 -0.03778 -0.00001 0.01960 -0.07116 -0.05157 -0.08934 d39 -2.12412 -0.00003 0.01910 -0.06936 -0.05026 -2.17438 d5 10.04332 -0.00060 -0.00069 -0.00486 -0.00555 10.03777 d9 6.02139 0.01798 0.00000 0.00000 0.00000 6.02139 Item Value Threshold Converged? Maximum Force 0.000916 0.002500 YES RMS Force 0.000195 0.001667 YES Maximum Displacement 0.051569 0.010000 NO RMS Displacement 0.010047 0.006667 NO Predicted change in Energy=-1.394876D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.367891( 1) 3 3 N 2 1.339015( 2) 1 121.566( 42) 4 4 C 3 1.346864( 3) 2 119.275( 43) 1 0.473( 82) 0 5 5 C 4 1.360949( 4) 3 121.355( 44) 2 -0.738( 83) 0 6 6 C 1 1.399329( 5) 2 121.262( 45) 3 1.185( 84) 0 7 7 C 6 1.530877( 6) 1 123.557( 46) 2 184.646( 85) 0 8 8 Si 7 1.966291( 7) 6 110.181( 47) 1 575.122( 86) 0 9 9 C 8 1.890620( 8) 7 109.567( 48) 6 274.787( 87) 0 10 10 C 8 1.880358( 9) 7 114.895( 49) 6 156.945( 88) 0 11 11 C 8 1.887003( 10) 7 108.841( 50) 6 36.886( 89) 0 12 12 Si 7 1.942052( 11) 6 116.949( 51) 1 345.000( 90) 0 13 13 C 12 1.885514( 12) 7 109.059( 52) 6 168.624( 91) 0 14 14 C 12 1.901412( 13) 7 111.626( 53) 6 53.161( 92) 0 15 15 C 12 1.882737( 14) 7 109.875( 54) 6 292.192( 93) 0 16 16 C 3 1.495487( 15) 2 121.227( 55) 1 180.323( 94) 0 17 17 H 1 1.062717( 16) 2 117.586( 56) 3 180.777( 95) 0 18 18 H 2 1.068745( 17) 1 121.441( 57) 6 180.572( 96) 0 19 19 H 4 1.069484( 18) 3 116.691( 58) 2 178.794( 97) 0 20 20 H 5 1.064683( 19) 4 117.895( 59) 3 178.753( 98) 0 21 21 H 7 1.095714( 20) 6 105.353( 60) 1 462.505( 99) 0 22 22 H 9 1.088649( 21) 8 108.934( 61) 7 182.628(100) 0 23 23 H 9 1.085712( 22) 8 116.159( 62) 7 62.020(101) 0 24 24 H 9 1.088827( 23) 8 110.432( 63) 7 299.661(102) 0 25 25 H 10 1.089502( 24) 8 106.750( 64) 7 181.102(103) 0 26 26 H 10 1.085033( 25) 8 112.882( 65) 7 63.835(104) 0 27 27 H 10 1.084123( 26) 8 114.498( 66) 7 299.230(105) 0 28 28 H 11 1.088213( 27) 8 108.959( 67) 7 172.113(106) 0 29 29 H 11 1.088053( 28) 8 111.457( 68) 7 54.235(107) 0 30 30 H 11 1.085280( 29) 8 114.324( 69) 7 291.878(108) 0 31 31 H 13 1.087569( 30) 12 108.621( 70) 7 205.780(109) 0 32 32 H 13 1.081967( 31) 12 113.955( 71) 7 86.506(110) 0 33 33 H 13 1.088766( 32) 12 112.151( 72) 7 323.660(111) 0 34 34 H 14 1.087443( 33) 12 108.377( 73) 7 147.773(112) 0 35 35 H 14 1.088206( 34) 12 112.664( 74) 7 29.813(113) 0 36 36 H 14 1.087283( 35) 12 114.260( 75) 7 265.823(114) 0 37 37 H 15 1.088595( 36) 12 112.082( 76) 7 61.470(115) 0 38 38 H 15 1.086251( 37) 12 112.774( 77) 7 -59.996(116) 0 39 39 H 15 1.088215( 38) 12 109.908( 78) 7 180.441(117) 0 40 40 H 16 1.079328( 39) 3 109.008( 79) 2 -245.422(118) 0 41 41 H 16 1.077619( 40) 3 108.803( 80) 2 -5.119(119) 0 42 42 H 16 1.079131( 41) 3 108.984( 81) 2 -124.583(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.367891 3 7 0 1.140895 0.000000 2.068834 4 6 0 2.317047 0.009705 1.412623 5 6 0 2.369283 0.004531 0.052687 6 6 0 1.195899 -0.024741 -0.726179 7 6 0 1.261499 0.077267 -2.252244 8 14 0 2.729244 -1.033431 -2.943891 9 6 0 4.345217 -0.053656 -2.888078 10 6 0 2.543760 -1.562111 -4.738840 11 6 0 2.840975 -2.608231 -1.910304 12 14 0 -0.396213 -0.200803 -3.224990 13 6 0 -0.149025 0.312824 -5.022279 14 6 0 -1.784699 0.926899 -2.580193 15 6 0 -0.941052 -1.995536 -3.061325 16 6 0 1.132060 -0.007215 3.564277 17 1 0 -0.941821 0.012772 -0.492115 18 1 0 -0.911780 0.009764 1.925366 19 1 0 3.201933 0.029426 2.012943 20 1 0 3.328192 0.033225 -0.409071 21 1 0 1.566681 1.108668 -2.461207 22 1 0 5.141248 -0.660569 -3.316035 23 1 0 4.682289 0.257976 -1.904189 24 1 0 4.267661 0.842669 -3.501373 25 1 0 3.409168 -2.180388 -4.975098 26 1 0 2.554742 -0.724621 -5.428612 27 1 0 1.663026 -2.160573 -4.942487 28 1 0 3.555393 -3.285553 -2.374036 29 1 0 1.886215 -3.128747 -1.873512 30 1 0 3.168916 -2.449636 -0.887986 31 1 0 -1.113086 0.596495 -5.438120 32 1 0 0.250704 -0.470858 -5.652129 33 1 0 0.502609 1.180060 -5.115484 34 1 0 -2.436801 1.178388 -3.413289 35 1 0 -1.409655 1.866543 -2.179439 36 1 0 -2.420613 0.466929 -1.827714 37 1 0 -1.134273 -2.271802 -2.026249 38 1 0 -0.208704 -2.694828 -3.454516 39 1 0 -1.865814 -2.153796 -3.612668 40 1 0 1.557156 -0.935673 3.913858 41 1 0 0.113723 0.079156 3.906026 42 1 0 1.706690 0.832902 3.922784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367891 0.000000 3 N 2.362565 1.339015 0.000000 4 C 2.713726 2.317499 1.346864 0.000000 5 C 2.369873 2.709850 2.360892 1.360949 0.000000 6 C 1.399329 2.411621 2.795664 2.415085 1.408659 7 C 2.582625 3.834414 4.323451 3.814446 2.558355 8 Si 4.145267 5.206555 5.358940 4.498583 3.191616 9 C 5.217737 6.082521 5.902672 4.755368 3.543416 10 C 5.600670 6.797283 7.124089 6.353149 5.044158 11 C 4.303866 5.061676 5.052393 4.262620 3.301870 12 Si 3.255437 4.614310 5.516121 5.377132 4.293401 13 C 5.034218 6.399558 7.214266 6.897924 5.673816 14 C 3.271344 4.430763 5.570610 5.797253 5.003837 15 C 3.773520 4.948302 5.885167 5.886630 4.965446 16 C 3.739744 2.470976 1.495487 2.456440 3.723188 17 H 1.062717 2.084901 3.300958 3.774686 3.355635 18 H 2.130369 1.068745 2.057705 3.269286 3.777874 19 H 3.782219 3.266395 2.062006 1.069484 2.129913 20 H 3.353402 3.773004 3.305357 2.083635 1.064683 21 H 3.121086 4.283179 4.683130 4.096014 2.860585 22 H 6.153444 6.986269 6.740623 5.548477 4.412985 23 H 5.061256 5.718119 5.328502 4.081329 3.040327 24 H 5.584142 6.529377 6.443134 5.352204 4.115539 25 H 6.413121 7.523963 7.714670 6.840484 5.579771 26 H 6.043311 7.296865 7.663925 6.884638 5.532693 27 H 5.644636 6.874198 7.355224 6.747243 5.489831 28 H 5.391820 6.118635 6.030237 5.170205 4.256818 29 H 4.105717 4.884011 5.087893 4.564448 3.709587 30 H 4.102592 4.596925 4.342392 3.473735 2.747219 31 H 5.582823 6.922178 7.860699 7.683932 6.528879 32 H 5.677246 7.040259 7.786361 7.376411 6.104039 33 H 5.273835 6.609032 7.308514 6.875907 5.619282 34 H 4.356276 5.494204 6.651479 6.874178 6.040643 35 H 3.197040 4.249077 5.295008 5.499006 4.767582 36 H 3.068865 4.035998 5.299571 5.757974 5.166510 37 H 3.248591 4.238849 5.206455 5.379845 4.666752 38 H 4.386267 5.528224 6.292131 6.114161 5.121819 39 H 4.601246 5.738124 6.779277 6.886989 6.002437 40 H 4.314916 3.127646 2.110183 2.779811 4.056129 41 H 3.908482 2.541914 2.106329 3.328140 4.465573 42 H 4.358297 3.183394 2.109735 2.711291 4.012840 6 7 8 9 10 6 C 0.000000 7 C 1.530877 0.000000 8 Si 2.878688 1.966291 0.000000 9 C 3.820058 3.151308 1.890620 0.000000 10 C 4.503518 3.242670 1.880358 2.990986 0.000000 11 C 3.283724 3.134257 1.887003 3.121640 3.030399 12 Si 2.968143 1.942052 3.246655 4.755662 3.576079 13 C 4.514337 3.117396 3.796910 4.988720 3.293450 14 C 3.636887 3.179425 4.934658 6.215476 5.439714 15 C 3.728739 3.130871 3.796117 5.634318 3.891764 16 C 4.290967 5.818575 6.779407 7.208289 8.564599 17 H 2.150823 2.820786 4.536790 5.804983 5.715261 18 H 3.387358 4.709578 6.168871 7.128063 7.669628 19 H 3.395570 4.686085 5.091493 5.033290 6.967980 20 H 2.156523 2.769557 2.814570 2.680926 4.680526 21 H 2.105330 1.095714 2.484577 3.041953 3.643536 22 H 4.762081 4.090050 2.468863 1.088649 3.095819 23 H 3.690874 3.443197 2.561855 1.085712 3.990147 24 H 4.229637 3.344126 2.489431 1.088827 3.207199 25 H 5.253445 4.138045 2.429735 3.123272 1.089502 26 H 4.944609 3.522047 2.509911 3.179670 1.085033 27 H 4.749446 3.522295 2.530150 3.981689 1.084123 28 H 4.349200 4.072511 2.465626 3.366485 3.096118 29 H 3.380498 3.288197 2.499352 4.065984 3.331188 30 H 3.130350 3.447416 2.534895 3.335382 4.000949 31 H 5.283912 4.007250 4.862235 6.059577 4.303614 32 H 5.035613 3.589062 3.714055 4.957729 2.698711 33 H 4.604149 3.160729 3.817494 4.609666 3.439136 34 H 4.675959 4.029630 5.639193 6.912998 5.837243 35 H 3.532397 3.215878 5.111234 6.108018 5.825435 36 H 3.812385 3.726930 5.478864 6.868175 6.102184 37 H 3.488433 3.362874 4.159614 5.973921 4.624904 38 H 4.067689 3.360277 3.413578 5.294793 3.241696 39 H 4.715801 4.075350 4.776718 6.596402 4.589411 40 H 4.742389 6.255740 6.957878 7.403889 8.731265 41 H 4.758069 6.264318 7.416209 8.005188 9.128665 42 H 4.754926 6.236999 7.188883 7.357694 9.025547 11 12 13 14 15 11 C 0.000000 12 Si 4.243052 0.000000 13 C 5.211243 1.885514 0.000000 14 C 5.860269 1.901412 3.002716 0.000000 15 C 4.000496 1.882737 3.130683 3.079587 0.000000 16 C 6.297357 6.961842 8.687494 6.865462 7.221483 17 H 4.815647 2.794979 4.608790 2.430256 3.261003 18 H 5.970714 5.180378 6.995957 4.680084 5.374865 19 H 4.741243 6.358900 7.797665 6.838776 6.856602 20 H 3.077071 4.674972 5.783675 5.626196 5.420033 21 H 3.967701 2.480128 3.183725 3.358414 4.035462 22 H 3.325767 5.557262 5.643204 7.143547 6.232286 23 H 3.406702 5.267465 5.750399 6.536541 6.167596 24 H 4.059021 4.787165 4.701171 6.122641 5.948087 25 H 3.146245 4.632770 4.345005 6.508998 4.756165 26 H 4.001051 3.720010 2.924338 5.447179 4.409064 27 H 3.283611 3.321289 3.067179 5.196126 3.216711 28 H 1.088213 5.084781 5.803811 6.804692 4.728057 29 H 1.088053 3.950801 5.089337 5.515730 3.269327 30 H 1.085280 4.819645 5.977650 6.229194 4.671343 31 H 6.192766 2.459173 1.087569 2.954315 3.520990 32 H 5.027835 2.526348 1.081967 3.941241 3.233758 33 H 5.485643 2.507714 1.088766 3.423970 4.048226 34 H 6.667260 2.470146 2.927793 1.087443 3.526321 35 H 6.177692 2.528668 3.476344 1.088206 3.989106 36 H 6.094894 2.548811 3.922895 1.087283 3.126440 37 H 3.991143 2.504146 4.077647 3.310830 1.088595 38 H 3.419449 2.511573 3.392258 4.045381 1.086251 39 H 5.025775 2.474712 3.319425 3.250118 1.088215 40 H 6.194070 7.437663 9.182829 7.537232 7.484486 41 H 6.963450 7.154704 8.935226 6.811292 7.345806 42 H 6.866798 7.522063 9.150318 7.381555 7.986763 16 17 18 19 20 16 C 0.000000 17 H 4.555842 0.000000 18 H 2.619847 2.417670 0.000000 19 H 2.586959 4.842137 4.114692 0.000000 20 H 4.540058 4.270869 4.840197 2.425305 0.000000 21 H 6.143334 3.372076 5.156781 4.884345 2.910457 22 H 7.989942 6.740300 8.034973 5.712709 3.495564 23 H 6.525226 5.803851 6.783856 4.193758 2.029648 24 H 7.776742 6.073144 7.547837 5.674929 3.331687 25 H 9.101035 6.621041 8.431119 7.332049 5.074962 26 H 9.132949 6.094154 8.163155 7.507608 5.135012 27 H 8.791127 5.595933 7.649013 7.452673 5.304469 28 H 7.203028 5.886044 7.021368 5.509955 3.863547 29 H 6.315241 4.446930 5.666613 5.177809 3.771201 30 H 5.471457 4.808151 5.533143 3.816048 2.533638 31 H 9.297757 4.983275 7.389567 8.628980 6.733020 32 H 9.270054 5.318060 7.681198 8.228813 6.100385 33 H 8.783170 4.982417 7.276240 7.708747 5.607983 34 H 7.926465 3.482368 5.673854 7.909452 6.600899 35 H 6.554507 2.549980 4.532652 6.497523 5.379819 36 H 6.474555 2.043749 4.070773 6.823129 5.937121 37 H 6.443493 2.758602 4.568403 6.357154 5.276553 38 H 7.634420 4.079752 6.062365 6.996221 5.406167 39 H 8.068680 3.909684 6.021710 7.880103 6.482576 40 H 1.079328 5.153351 3.308110 2.692617 4.771063 41 H 1.077619 4.523518 2.231475 3.622607 5.380983 42 H 1.079131 5.213306 3.394646 2.555156 4.694009 21 22 23 24 25 21 H 0.000000 22 H 4.079027 0.000000 23 H 3.277340 1.745761 0.000000 24 H 2.906544 1.748493 1.750652 0.000000 25 H 4.531257 2.839444 4.122735 3.470987 0.000000 26 H 3.625287 3.340224 4.232436 3.017406 1.747849 27 H 4.105359 4.122304 4.919003 4.228522 1.746559 28 H 4.824081 3.208246 3.747966 4.338252 2.829893 29 H 4.289893 4.332208 4.391910 4.908500 3.583100 30 H 4.207577 3.603649 3.264066 4.344688 4.103012 31 H 4.038005 6.723106 6.796296 5.723987 5.326936 32 H 3.795878 5.423168 5.849548 4.742052 3.654690 33 H 2.860513 5.304988 5.350923 4.110329 4.445267 34 H 4.115725 7.798593 7.335257 6.713441 6.920691 35 H 3.084209 7.112839 6.306745 5.918424 6.885812 36 H 4.087990 7.788973 7.106386 6.904732 7.134469 37 H 4.348784 6.606194 6.344058 6.407560 5.417280 38 H 4.313379 5.725327 5.919829 5.705605 3.958006 39 H 4.873557 7.170540 7.184233 6.827204 5.448151 40 H 6.694839 8.074203 6.711253 8.092898 9.164759 41 H 6.611553 8.830706 7.393400 8.526882 9.738576 42 H 6.391478 8.150286 6.567979 7.853457 9.547285 26 27 28 29 30 26 H 0.000000 27 H 1.758816 0.000000 28 H 4.109758 3.382835 0.000000 29 H 4.343442 3.225800 1.749648 0.000000 30 H 4.895935 4.334772 1.748276 1.754360 0.000000 31 H 3.898513 3.943840 6.801000 5.964869 6.951127 32 H 2.328723 2.313738 5.439611 4.900737 5.926938 33 H 2.817287 3.540667 6.064381 5.566917 6.177024 34 H 5.709507 5.504152 7.544084 6.293710 7.138892 35 H 5.743492 5.770049 7.157769 5.992435 6.423438 36 H 6.256230 5.769028 7.077587 5.610682 6.374345 37 H 5.251541 4.042487 4.810574 3.143411 4.454740 38 H 3.926245 2.450073 3.960406 2.660177 4.249178 39 H 4.988137 3.771097 5.674907 4.248872 5.732357 40 H 9.397950 8.941278 7.003749 6.197702 5.286545 41 H 9.681947 9.258127 7.912366 6.843642 6.221859 42 H 9.518072 9.357128 7.747860 7.023101 6.004720 31 32 33 34 35 31 H 0.000000 32 H 1.744983 0.000000 33 H 1.747888 1.754130 0.000000 34 H 2.488124 3.867182 3.396705 0.000000 35 H 3.509982 4.503311 3.570486 1.746704 0.000000 36 H 3.842062 4.758311 4.456816 1.737954 1.762007 37 H 4.457402 4.278851 4.913054 3.940084 4.150325 38 H 3.947834 3.160158 4.275457 4.468547 4.886124 39 H 3.385701 3.386935 4.356888 3.386624 4.292476 40 H 9.845670 9.665970 9.333671 8.608602 7.333665 41 H 9.438525 9.574947 9.096750 7.828528 6.522907 42 H 9.779241 9.772342 9.124726 8.432429 6.929441 36 37 38 39 40 36 H 0.000000 37 H 3.032281 0.000000 38 H 4.187568 1.753732 0.000000 39 H 3.219015 1.750943 1.750355 0.000000 40 H 7.124296 6.656869 7.778549 8.357580 0.000000 41 H 6.280844 6.502029 7.872517 8.089215 1.764494 42 H 7.087793 7.287061 8.398701 8.858115 1.774908 41 42 41 H 0.000000 42 H 1.762373 0.000000 Interatomic angles: C1-C2-N3=121.5657 C2-N3-C4=119.275 N3-C4-C5=121.3551 C2-C1-C6=121.2617 C1-C6-C7=123.5566 C6-C7-Si8=110.1814 C7-Si8-C9=109.5666 C7-Si8-C10=114.8953 C9-Si8-C10=104.9632 C7-Si8-C11=108.8409 C9-Si8-C11=111.4513 C10-Si8-C11=107.1012 C6-C7-Si12=116.9487 Si8-C7-Si12=112.3396 C7-Si12-C13=109.0589 C7-Si12-C14=111.6259 C13-Si12-C14=104.917 C7-Si12-C15=109.8748 C13-Si12-C15=112.3631 C14-Si12-C15=108.9392 C2-N3-C16=121.2268 C4-N3-C16=119.498 C2-C1-H17=117.5855 C6-C1-H17=121.1515 C1-C2-H18=121.4408 N3-C2-H18=116.9908 N3-C4-H19=116.6909 C5-C4-H19=121.9523 C4-C5-H20=117.8947 C6-C7-H21=105.3531 Si8-C7-H21=104.876 Si12-C7-H21=106.0813 Si8-C9-H22=108.9338 Si8-C9-H23=116.1588 H22-C9-H23=106.8128 Si8-C9-H24=110.4322 H22-C9-H24=106.8333 H23-C9-H24=107.2335 Si8-C10-H25=106.7503 Si8-C10-H26=112.8815 H25-C10-H26=106.9851 Si8-C10-H27=114.4977 H25-C10-H27=106.9356 H26-C10-H27=108.3542 Si8-C11-H28=108.9593 Si8-C11-H29=111.4573 H28-C11-H29=107.0215 Si8-C11-H30=114.3243 H28-C11-H30=107.0974 H29-C11-H30=107.6505 Si12-C13-H31=108.6211 Si12-C13-H32=113.9552 H31-C13-H32=107.0873 Si12-C13-H33=112.1508 H31-C13-H33=106.8608 H32-C13-H33=107.8175 Si12-C14-H34=108.3767 Si12-C14-H35=112.6643 H34-C14-H35=106.8048 Si12-C14-H36=114.2602 H34-C14-H36=106.0999 H35-C14-H36=108.1793 Si12-C15-H37=112.0824 Si12-C15-H38=112.7745 H37-C15-H38=107.4856 Si12-C15-H39=109.9079 H37-C15-H39=107.0974 H38-C15-H39=107.2125 N3-C16-H40=109.0081 N3-C16-H41=108.8033 H40-C16-H41=109.7805 N3-C16-H42=108.9842 H40-C16-H42=110.6321 H41-C16-H42=109.5996 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.612834 1.224244 0.030296 2 6 0 2.971341 1.216533 0.190056 3 7 0 3.692381 0.103246 0.006601 4 6 0 3.067461 -1.034407 -0.352930 5 6 0 1.717399 -1.078740 -0.518914 6 6 0 0.914900 0.059742 -0.308740 7 6 0 -0.587547 0.028379 -0.600723 8 14 0 -1.369999 -1.654224 0.049596 9 6 0 -1.166744 -2.997025 -1.265705 10 6 0 -3.217415 -1.587204 0.393558 11 6 0 -0.521966 -2.136421 1.664868 12 14 0 -1.621749 1.580788 -0.060335 13 6 0 -3.342311 1.470505 -0.823662 14 6 0 -0.882142 3.190559 -0.750976 15 6 0 -1.677268 1.690546 1.818380 16 6 0 5.176544 0.101722 0.190279 17 1 0 1.105003 2.145769 0.179513 18 1 0 3.506211 2.102229 0.457777 19 1 0 3.685245 -1.893595 -0.507642 20 1 0 1.283038 -2.001820 -0.823547 21 1 0 -0.669934 -0.026342 -1.691965 22 1 0 -1.644107 -3.910344 -0.914807 23 1 0 -0.146447 -3.257551 -1.530076 24 1 0 -1.674561 -2.708858 -2.184740 25 1 0 -3.504185 -2.571715 0.761683 26 1 0 -3.806011 -1.398433 -0.498192 27 1 0 -3.507639 -0.869431 1.152434 28 1 0 -1.044728 -2.986624 2.098552 29 1 0 -0.566062 -1.329824 2.393782 30 1 0 0.518717 -2.424020 1.554873 31 1 0 -3.743758 2.476483 -0.921929 32 1 0 -4.049140 0.902388 -0.233502 33 1 0 -3.321030 1.039929 -1.823443 34 1 0 -1.694869 3.888045 -0.939450 35 1 0 -0.368010 3.043046 -1.698658 36 1 0 -0.201545 3.697234 -0.071085 37 1 0 -0.685245 1.808078 2.250952 38 1 0 -2.132105 0.817382 2.277345 39 1 0 -2.263195 2.555881 2.121852 40 1 0 5.426352 -0.530390 1.028718 41 1 0 5.503641 1.110132 0.383618 42 1 0 5.641643 -0.262860 -0.712653 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5670885 0.3055418 0.2295331 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1423.4553651532 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65828189 A.U. after 10 cycles Convg = 0.4208D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000479866 -0.007813191 -0.000515810 2 6 -0.000031732 -0.000043021 0.000036360 3 7 0.000288851 0.000034278 -0.000009513 4 6 -0.000038688 0.000003940 -0.000011619 5 6 -0.000070562 0.000159327 0.000057028 6 6 0.000272463 0.014591316 0.000974844 7 6 0.001374510 -0.011566959 -0.000855705 8 14 -0.000142427 -0.000157497 0.000177012 9 6 -0.000057008 0.000046093 0.000075921 10 6 0.000093381 -0.000029648 0.000030601 11 6 0.000165383 -0.000089831 -0.000069546 12 14 -0.001051259 0.004972266 0.000301226 13 6 0.000014684 0.000011495 0.000056611 14 6 0.000111689 0.000150098 -0.000022745 15 6 0.000008670 0.000018270 -0.000045410 16 6 -0.000196370 -0.000018307 0.000003886 17 1 -0.000070180 -0.000031959 -0.000073889 18 1 -0.000019972 0.000019002 0.000032782 19 1 -0.000015580 -0.000012110 -0.000036882 20 1 -0.000088126 0.000002526 0.000089627 21 1 0.000033479 0.000020211 -0.000011350 22 1 -0.000008948 -0.000013444 0.000006718 23 1 0.000119732 -0.000014635 -0.000113721 24 1 -0.000038212 0.000030039 0.000033337 25 1 -0.000007737 0.000009513 -0.000025993 26 1 -0.000072293 -0.000007878 0.000003297 27 1 -0.000086129 -0.000104492 0.000057563 28 1 0.000002854 -0.000023058 -0.000013344 29 1 0.000021926 0.000013384 -0.000041489 30 1 -0.000025985 -0.000090945 -0.000100568 31 1 -0.000048188 0.000011214 0.000034522 32 1 0.000013351 0.000007013 -0.000031052 33 1 -0.000045871 -0.000041720 0.000009531 34 1 0.000002116 0.000053693 -0.000024080 35 1 -0.000038229 -0.000002658 0.000018436 36 1 0.000030235 -0.000051204 0.000001941 37 1 0.000079367 -0.000008229 0.000001034 38 1 0.000018921 -0.000068150 -0.000005326 39 1 -0.000002360 0.000034026 0.000010938 40 1 0.000018831 0.000024429 -0.000008489 41 1 -0.000040218 0.000000564 0.000022046 42 1 0.000005496 -0.000023761 -0.000018729 ------------------------------------------------------------------- Cartesian Forces: Max 0.014591316 RMS 0.001865092 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000156( 1) 3 N 2 -0.000070( 2) 1 0.000511( 42) 4 C 3 -0.000233( 3) 2 -0.000397( 43) 1 0.000717( 82) 0 5 C 4 -0.000153( 4) 3 -0.000303( 44) 2 0.000359( 83) 0 6 C 1 0.000270( 5) 2 0.001028( 45) 3 0.000798( 84) 0 7 C 6 0.000101( 6) 1 -0.001086( 46) 2 0.000374( 85) 0 8 Si 7 0.000211( 7) 6 0.000908( 47) 1 0.000745( 86) 0 9 C 8 0.000038( 8) 7 0.000047( 48) 6 -0.000190( 87) 0 10 C 8 -0.000018( 9) 7 -0.000107( 49) 6 -0.000805( 88) 0 11 C 8 0.000045( 10) 7 0.001156( 50) 6 0.000601( 89) 0 12 Si 7 -0.000107( 11) 6 -0.000251( 51) 1 0.017092( 90) 0 13 C 12 -0.000078( 12) 7 0.000268( 52) 6 -0.000199( 91) 0 14 C 12 0.000003( 13) 7 -0.000355( 53) 6 0.000314( 92) 0 15 C 12 -0.000011( 14) 7 -0.000205( 54) 6 -0.000293( 93) 0 16 C 3 0.000000( 15) 2 -0.000540( 55) 1 0.000042( 94) 0 17 H 1 0.000096( 16) 2 0.000067( 56) 3 -0.000059( 95) 0 18 H 2 0.000034( 17) 1 0.000035( 57) 6 -0.000032( 96) 0 19 H 4 -0.000034( 18) 3 0.000044( 58) 2 0.000021( 97) 0 20 H 5 -0.000118( 19) 4 -0.000086( 59) 3 -0.000009( 98) 0 21 H 7 0.000031( 20) 6 0.000013( 60) 1 0.000052( 99) 0 22 H 9 -0.000002( 21) 8 -0.000030( 61) 7 -0.000018( 100) 0 23 H 9 -0.000070( 22) 8 0.000280( 62) 7 0.000117( 101) 0 24 H 9 0.000009( 23) 8 -0.000042( 63) 7 0.000105( 102) 0 25 H 10 -0.000006( 24) 8 0.000053( 64) 7 -0.000023( 103) 0 26 H 10 -0.000009( 25) 8 0.000022( 65) 7 -0.000135( 104) 0 27 H 10 0.000117( 26) 8 -0.000148( 66) 7 -0.000099( 105) 0 28 H 11 0.000022( 27) 8 0.000011( 67) 7 -0.000028( 106) 0 29 H 11 -0.000027( 28) 8 -0.000050( 68) 7 0.000062( 107) 0 30 H 11 -0.000116( 29) 8 0.000151( 69) 7 -0.000028( 108) 0 31 H 13 0.000032( 30) 12 -0.000101( 70) 7 0.000026( 109) 0 32 H 13 0.000018( 31) 12 0.000058( 71) 7 -0.000015( 110) 0 33 H 13 -0.000062( 32) 12 -0.000007( 72) 7 -0.000023( 111) 0 34 H 14 0.000030( 33) 12 0.000028( 73) 7 -0.000096( 112) 0 35 H 14 -0.000009( 34) 12 0.000080( 74) 7 -0.000028( 113) 0 36 H 14 0.000005( 35) 12 -0.000122( 75) 7 0.000005( 114) 0 37 H 15 -0.000011( 36) 12 -0.000024( 76) 7 -0.000149( 115) 0 38 H 15 0.000059( 37) 12 0.000081( 77) 7 0.000013( 116) 0 39 H 15 -0.000008( 38) 12 -0.000061( 78) 7 -0.000035( 117) 0 40 H 16 -0.000016( 39) 3 -0.000007( 79) 2 0.000053( 118) 0 41 H 16 0.000045( 40) 3 0.000017( 80) 2 0.000005( 119) 0 42 H 16 -0.000022( 41) 3 -0.000025( 81) 2 -0.000035( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.017092206 RMS 0.001585171 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 77 out of a maximum of 130 on scan point 19 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 61 62 63 65 64 66 67 68 69 70 71 72 73 74 75 77 76 Trust test=-2.14D-01 RLast= 1.10D-01 DXMaxT set to 7.19D-02 Eigenvalues --- 0.00079 0.00166 0.00353 0.00488 0.00626 Eigenvalues --- 0.00733 0.01618 0.03241 0.03659 0.04196 Eigenvalues --- 0.06032 0.07515 0.07821 0.07909 0.07996 Eigenvalues --- 0.08244 0.08287 0.08375 0.08476 0.08932 Eigenvalues --- 0.09047 0.09329 0.09586 0.09707 0.10076 Eigenvalues --- 0.10615 0.11837 0.13180 0.14097 0.15913 Eigenvalues --- 0.17173 0.17804 0.18317 0.18502 0.18756 Eigenvalues --- 0.18959 0.19596 0.19837 0.20035 0.20184 Eigenvalues --- 0.20674 0.21776 0.22058 0.22699 0.23266 Eigenvalues --- 0.23559 0.24508 0.26900 0.28438 0.29513 Eigenvalues --- 0.30031 0.30210 0.30378 0.30753 0.31231 Eigenvalues --- 0.31717 0.31762 0.31993 0.32500 0.32679 Eigenvalues --- 0.33141 0.33332 0.33396 0.33727 0.33931 Eigenvalues --- 0.34151 0.34267 0.34738 0.35118 0.35181 Eigenvalues --- 0.35659 0.36405 0.36619 0.37432 0.37622 Eigenvalues --- 0.38178 0.38387 0.38414 0.38427 0.38465 Eigenvalues --- 0.38499 0.38528 0.38551 0.38625 0.38641 Eigenvalues --- 0.38697 0.38852 0.39141 0.39289 0.39386 Eigenvalues --- 0.39559 0.40021 0.40228 0.40625 0.40823 Eigenvalues --- 0.41175 0.41255 0.41305 0.41320 0.41612 Eigenvalues --- 0.43240 0.44628 0.46548 0.47276 0.49134 Eigenvalues --- 0.51376 0.51790 0.54025 0.56297 0.58122 Eigenvalues --- 0.61626 0.68889 0.74367 0.79371 0.83985 Eigenvalues --- 1.16332 2.15471 3.50413 24.157711000.00000 RFO step: Lambda=-4.16042859D-06. Quartic linear search produced a step of -0.57602. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.58494 0.00016 -0.00001 -0.00008 -0.00009 2.58485 r2 2.53037 -0.00007 -0.00002 0.00014 0.00012 2.53049 r3 2.54520 -0.00023 0.00001 -0.00014 -0.00013 2.54507 r4 2.57182 -0.00015 -0.00001 0.00011 0.00010 2.57192 r5 2.64435 0.00027 -0.00003 0.00015 0.00012 2.64447 r6 2.89294 0.00010 -0.00017 0.00013 -0.00004 2.89290 r7 3.71575 0.00021 0.00060 -0.00010 0.00050 3.71625 r8 3.57275 0.00004 -0.00013 0.00008 -0.00005 3.57271 r9 3.55336 -0.00002 0.00013 -0.00002 0.00011 3.55347 r10 3.56592 0.00005 0.00001 -0.00006 -0.00005 3.56587 r11 3.66995 -0.00011 0.00000 -0.00010 -0.00011 3.66984 r12 3.56311 -0.00008 0.00026 -0.00014 0.00012 3.56322 r13 3.59315 0.00000 -0.00010 0.00032 0.00023 3.59337 r14 3.55786 -0.00001 0.00004 -0.00003 0.00001 3.55787 r15 2.82606 0.00000 0.00001 0.00003 0.00004 2.82610 r16 2.00824 0.00010 0.00006 0.00002 0.00007 2.00832 r17 2.01964 0.00003 0.00001 0.00003 0.00004 2.01968 r18 2.02103 -0.00003 -0.00001 -0.00003 -0.00005 2.02098 r19 2.01196 -0.00012 0.00002 0.00002 0.00005 2.01201 r20 2.07060 0.00003 -0.00018 -0.00001 -0.00020 2.07040 r21 2.05725 0.00000 0.00001 0.00000 0.00000 2.05725 r22 2.05170 -0.00007 -0.00008 0.00004 -0.00005 2.05165 r23 2.05759 0.00001 0.00003 -0.00002 0.00002 2.05760 r24 2.05886 -0.00001 -0.00007 0.00002 -0.00005 2.05881 r25 2.05042 -0.00001 -0.00018 0.00002 -0.00016 2.05026 r26 2.04870 0.00012 0.00031 -0.00003 0.00028 2.04897 r27 2.05642 0.00002 0.00005 0.00001 0.00006 2.05648 r28 2.05612 -0.00003 -0.00002 -0.00002 -0.00003 2.05609 r29 2.05088 -0.00012 -0.00017 0.00001 -0.00016 2.05073 r30 2.05521 0.00003 -0.00004 0.00003 -0.00001 2.05519 r31 2.04462 0.00002 0.00019 -0.00001 0.00018 2.04480 r32 2.05747 -0.00006 -0.00018 0.00000 -0.00019 2.05728 r33 2.05497 0.00003 0.00009 -0.00008 0.00001 2.05498 r34 2.05641 -0.00001 0.00003 -0.00004 -0.00001 2.05640 r35 2.05467 0.00001 -0.00016 0.00016 -0.00001 2.05466 r36 2.05715 -0.00001 -0.00008 0.00002 -0.00006 2.05709 r37 2.05272 0.00006 0.00015 -0.00003 0.00012 2.05284 r38 2.05643 -0.00001 0.00000 0.00000 0.00000 2.05643 r39 2.03963 -0.00002 -0.00009 -0.00007 -0.00015 2.03948 r40 2.03640 0.00005 0.00000 0.00004 0.00004 2.03644 r41 2.03926 -0.00002 0.00009 0.00002 0.00011 2.03937 a1 2.12172 0.00051 -0.00004 0.00004 0.00000 2.12172 a2 2.08174 -0.00040 0.00000 -0.00001 -0.00001 2.08173 a3 2.11805 -0.00030 -0.00001 -0.00002 -0.00003 2.11802 a4 2.11642 0.00103 0.00007 -0.00005 0.00002 2.11643 a5 2.15647 -0.00109 -0.00032 0.00026 -0.00006 2.15641 a6 1.92303 0.00091 -0.00017 0.00011 -0.00007 1.92296 a7 1.91230 0.00005 -0.00081 0.00013 -0.00068 1.91161 a8 2.00530 -0.00011 -0.00100 -0.00008 -0.00107 2.00423 a9 1.89963 0.00116 0.00258 -0.00008 0.00250 1.90214 a10 2.04114 -0.00025 -0.00051 -0.00047 -0.00098 2.04016 a11 1.90344 0.00027 0.00101 0.00036 0.00137 1.90481 a12 1.94824 -0.00035 -0.00003 -0.00093 -0.00097 1.94727 a13 1.91768 -0.00021 -0.00101 0.00024 -0.00077 1.91691 a14 2.11581 -0.00054 -0.00018 -0.00059 -0.00077 2.11504 a15 2.05225 0.00007 0.00009 -0.00006 0.00003 2.05229 a16 2.11954 0.00004 0.00002 0.00005 0.00006 2.11961 a17 2.03664 0.00004 0.00003 0.00011 0.00013 2.03677 a18 2.05765 -0.00009 0.00003 -0.00003 0.00000 2.05765 a19 1.83876 0.00001 0.00064 0.00008 0.00072 1.83948 a20 1.90125 -0.00003 -0.00016 -0.00018 -0.00034 1.90092 a21 2.02735 0.00028 0.00065 -0.00026 0.00039 2.02774 a22 1.92741 -0.00004 -0.00021 0.00039 0.00018 1.92758 a23 1.86314 0.00005 0.00058 -0.00015 0.00043 1.86357 a24 1.97015 0.00002 0.00155 -0.00017 0.00138 1.97154 a25 1.99836 -0.00015 -0.00201 0.00030 -0.00171 1.99665 a26 1.90170 0.00001 -0.00085 0.00008 -0.00077 1.90093 a27 1.94530 -0.00005 -0.00042 0.00000 -0.00042 1.94488 a28 1.99533 0.00015 0.00124 -0.00009 0.00115 1.99649 a29 1.89580 -0.00010 -0.00023 -0.00011 -0.00033 1.89546 a30 1.98889 0.00006 -0.00101 0.00040 -0.00061 1.98829 a31 1.95740 -0.00001 0.00131 -0.00039 0.00093 1.95833 a32 1.89153 0.00003 -0.00005 0.00055 0.00050 1.89203 a33 1.96636 0.00008 -0.00063 0.00053 -0.00011 1.96626 a34 1.99422 -0.00012 0.00096 -0.00122 -0.00025 1.99396 a35 1.95621 -0.00002 0.00041 0.00009 0.00050 1.95671 a36 1.96829 0.00008 0.00026 -0.00027 -0.00001 1.96828 a37 1.91826 -0.00006 -0.00059 0.00017 -0.00041 1.91784 a38 1.90255 -0.00001 -0.00012 -0.00008 -0.00021 1.90234 a39 1.89898 0.00002 0.00000 0.00005 0.00005 1.89902 a40 1.90213 -0.00002 0.00010 0.00004 0.00014 1.90227 d1 0.00826 0.00072 0.00042 -0.00008 0.00033 0.00859 d2 -0.01288 0.00036 -0.00034 0.00005 -0.00029 -0.01318 d3 0.02069 0.00080 0.00051 -0.00006 0.00045 0.02113 d4 3.22269 0.00037 0.00112 -0.00002 0.00110 3.22379 d6 4.79594 -0.00019 -0.00373 0.00081 -0.00291 4.79303 d7 2.73921 -0.00081 -0.00468 0.00099 -0.00369 2.73551 d8 0.64378 0.00060 -0.00224 0.00054 -0.00170 0.64208 d10 2.94305 -0.00020 0.00301 -0.00066 0.00234 2.94540 d11 0.92783 0.00031 0.00280 -0.00062 0.00219 0.93002 d12 5.09972 -0.00029 0.00249 -0.00054 0.00196 5.10167 d13 3.14723 0.00004 -0.00201 -0.00153 -0.00354 3.14369 d14 3.15515 -0.00006 -0.00017 -0.00032 -0.00049 3.15466 d15 3.15157 -0.00003 0.00023 0.00005 0.00028 3.15185 d16 3.12054 0.00002 -0.00039 0.00011 -0.00028 3.12025 d17 3.11984 -0.00001 -0.00017 0.00015 -0.00002 3.11982 d18 8.07224 0.00005 0.00224 -0.00031 0.00192 8.07417 d19 3.18747 -0.00002 0.00018 0.00580 0.00599 3.19345 d20 1.08245 0.00012 0.00021 0.00634 0.00656 1.08900 d21 5.23007 0.00011 0.00006 0.00596 0.00602 5.23609 d22 3.16083 -0.00002 -0.00669 0.00106 -0.00563 3.15520 d23 1.11413 -0.00014 -0.00839 0.00137 -0.00703 1.10710 d24 5.22255 -0.00010 -0.00778 0.00118 -0.00660 5.21596 d25 3.00395 -0.00003 -0.00102 0.00366 0.00263 3.00658 d26 0.94658 0.00006 0.00001 0.00359 0.00360 0.95018 d27 5.09423 -0.00003 -0.00073 0.00369 0.00295 5.09718 d28 3.59154 0.00003 0.01676 -0.00405 0.01272 3.60425 d29 1.50981 -0.00001 0.01746 -0.00427 0.01319 1.52300 d30 5.64894 -0.00002 0.01753 -0.00441 0.01313 5.66206 d31 2.57913 -0.00010 0.00874 -0.00996 -0.00122 2.57791 d32 0.52033 -0.00003 0.00917 -0.01059 -0.00142 0.51891 d33 4.63949 0.00000 0.00915 -0.01009 -0.00093 4.63855 d34 1.07286 -0.00015 -0.00325 -0.00299 -0.00624 1.06662 d35 -1.04713 0.00001 -0.00343 -0.00280 -0.00622 -1.05336 d36 3.14928 -0.00004 -0.00313 -0.00274 -0.00587 3.14342 d37 -4.28343 0.00005 0.02897 0.01647 0.04545 -4.23798 d38 -0.08934 0.00001 0.02970 0.01677 0.04647 -0.04287 d39 -2.17438 -0.00003 0.02895 0.01624 0.04519 -2.12919 d5 10.03777 0.00074 0.00320 0.00008 0.00328 10.04105 d9 6.02139 0.01709 0.00000 0.00000 0.00000 6.02139 Item Value Threshold Converged? Maximum Force 0.001156 0.002500 YES RMS Force 0.000281 0.001667 YES Maximum Displacement 0.046475 0.010000 NO RMS Displacement 0.007774 0.006667 NO Predicted change in Energy=-4.565171D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.367842( 1) 3 3 N 2 1.339080( 2) 1 121.566( 42) 4 4 C 3 1.346793( 3) 2 119.275( 43) 1 0.492( 82) 0 5 5 C 4 1.361003( 4) 3 121.353( 44) 2 -0.755( 83) 0 6 6 C 1 1.399392( 5) 2 121.263( 45) 3 1.211( 84) 0 7 7 C 6 1.530854( 6) 1 123.553( 46) 2 184.709( 85) 0 8 8 Si 7 1.966554( 7) 6 110.178( 47) 1 575.310( 86) 0 9 9 C 8 1.890595( 8) 7 109.527( 48) 6 274.620( 87) 0 10 10 C 8 1.880416( 9) 7 114.834( 49) 6 156.733( 88) 0 11 11 C 8 1.886977( 10) 7 108.984( 50) 6 36.789( 89) 0 12 12 Si 7 1.941996( 11) 6 116.893( 51) 1 345.000( 90) 0 13 13 C 12 1.885577( 12) 7 109.138( 52) 6 168.759( 91) 0 14 14 C 12 1.901531( 13) 7 111.571( 53) 6 53.286( 92) 0 15 15 C 12 1.882742( 14) 7 109.831( 54) 6 292.304( 93) 0 16 16 C 3 1.495508( 15) 2 121.183( 55) 1 180.120( 94) 0 17 17 H 1 1.062756( 16) 2 117.587( 56) 3 180.749( 95) 0 18 18 H 2 1.068767( 17) 1 121.444( 57) 6 180.588( 96) 0 19 19 H 4 1.069459( 18) 3 116.699( 58) 2 178.777( 97) 0 20 20 H 5 1.064708( 19) 4 117.895( 59) 3 178.752( 98) 0 21 21 H 7 1.095610( 20) 6 105.394( 60) 1 462.616( 99) 0 22 22 H 9 1.088650( 21) 8 108.915( 61) 7 182.971(100) 0 23 23 H 9 1.085687( 22) 8 116.181( 62) 7 62.395(101) 0 24 24 H 9 1.088837( 23) 8 110.442( 63) 7 300.006(102) 0 25 25 H 10 1.089476( 24) 8 106.775( 64) 7 180.780(103) 0 26 26 H 10 1.084951( 25) 8 112.961( 65) 7 63.432(104) 0 27 27 H 10 1.084271( 26) 8 114.400( 66) 7 298.852(105) 0 28 28 H 11 1.088244( 27) 8 108.915( 67) 7 172.264(106) 0 29 29 H 11 1.088036( 28) 8 111.433( 68) 7 54.441(107) 0 30 30 H 11 1.085197( 29) 8 114.390( 69) 7 292.047(108) 0 31 31 H 13 1.087562( 30) 12 108.602( 70) 7 206.508(109) 0 32 32 H 13 1.082062( 31) 12 113.920( 71) 7 87.261(110) 0 33 33 H 13 1.088666( 32) 12 112.204( 72) 7 324.412(111) 0 34 34 H 14 1.087448( 33) 12 108.405( 73) 7 147.703(112) 0 35 35 H 14 1.088199( 34) 12 112.658( 74) 7 29.732(113) 0 36 36 H 14 1.087278( 35) 12 114.246( 75) 7 265.770(114) 0 37 37 H 15 1.088565( 36) 12 112.111( 76) 7 61.113(115) 0 38 38 H 15 1.086314( 37) 12 112.774( 77) 7 -60.353(116) 0 39 39 H 15 1.088215( 38) 12 109.884( 78) 7 180.104(117) 0 40 40 H 16 1.079247( 39) 3 108.996( 79) 2 -242.819(118) 0 41 41 H 16 1.077640( 40) 3 108.806( 80) 2 -2.456(119) 0 42 42 H 16 1.079187( 41) 3 108.992( 81) 2 -121.994(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.367842 3 7 0 1.140949 0.000000 2.068821 4 6 0 2.317035 0.010092 1.412641 5 6 0 2.369229 0.004967 0.052649 6 6 0 1.195929 -0.025274 -0.726231 7 6 0 1.261547 0.078106 -2.252180 8 14 0 2.724558 -1.038302 -2.945410 9 6 0 4.343171 -0.062741 -2.893234 10 6 0 2.531581 -1.568503 -4.739180 11 6 0 2.835324 -2.614738 -1.914264 12 14 0 -0.397369 -0.197643 -3.223421 13 6 0 -0.152765 0.312595 -5.022095 14 6 0 -1.782012 0.934412 -2.577637 15 6 0 -0.944400 -1.991450 -3.056891 16 6 0 1.130955 -0.002689 3.564293 17 1 0 -0.941846 0.012309 -0.492163 18 1 0 -0.911761 0.009915 1.925388 19 1 0 3.201976 0.030068 2.012826 20 1 0 3.328134 0.033990 -0.409155 21 1 0 1.569657 1.108575 -2.460895 22 1 0 5.135429 -0.670103 -3.327510 23 1 0 4.686276 0.243712 -1.909830 24 1 0 4.265099 0.836364 -3.502400 25 1 0 3.396943 -2.185182 -4.979623 26 1 0 2.535971 -0.732329 -5.430492 27 1 0 1.651029 -2.169680 -4.936300 28 1 0 3.549376 -3.291300 -2.379740 29 1 0 1.880283 -3.134826 -1.879220 30 1 0 3.163080 -2.459136 -0.891514 31 1 0 -1.115165 0.609629 -5.432397 32 1 0 0.232191 -0.477166 -5.653717 33 1 0 0.510539 1.170303 -5.119867 34 1 0 -2.434190 1.188247 -3.409969 35 1 0 -1.403672 1.872754 -2.176951 36 1 0 -2.418530 0.476258 -1.824568 37 1 0 -1.131155 -2.268367 -2.020834 38 1 0 -0.216010 -2.691933 -3.455450 39 1 0 -1.873017 -2.147380 -3.602387 40 1 0 1.595758 -0.910587 3.917074 41 1 0 0.109436 0.039295 3.904943 42 1 0 1.668299 0.862708 3.920657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367842 0.000000 3 N 2.362580 1.339080 0.000000 4 C 2.713725 2.317490 1.346793 0.000000 5 C 2.369819 2.709798 2.360857 1.361003 0.000000 6 C 1.399392 2.411644 2.795707 2.415140 1.408617 7 C 2.582618 3.834340 4.323389 3.814393 2.558231 8 Si 4.144482 5.206288 5.359888 4.500868 3.194218 9 C 5.218991 6.084722 5.905942 4.759316 3.546725 10 C 5.597226 6.794470 7.123408 6.354754 5.046166 11 C 4.305848 5.064399 5.056949 4.269269 3.308904 12 Si 3.253830 4.612663 5.514826 5.376264 4.292756 13 C 5.034132 6.399402 7.214741 6.899075 5.675219 14 C 3.270001 4.428939 5.568339 5.794728 5.001508 15 C 3.768600 4.943281 5.881111 5.883862 4.963371 16 C 3.739419 2.470519 1.495508 2.456940 3.723576 17 H 1.062756 2.084909 3.301034 3.774730 3.355606 18 H 2.130382 1.068767 2.057739 3.269255 3.777839 19 H 3.782198 3.266429 2.062007 1.069459 2.129880 20 H 3.353362 3.772976 3.305344 2.083706 1.064708 21 H 3.122301 4.283922 4.683060 4.095060 2.859225 22 H 6.155810 6.990565 6.747243 5.556531 4.419622 23 H 5.066363 5.723960 5.334642 4.087383 3.045822 24 H 5.581880 6.527621 6.441919 5.351196 4.113869 25 H 6.411777 7.523600 7.716546 6.844448 5.583611 26 H 6.038021 7.292791 7.663034 6.886769 5.535002 27 H 5.639190 6.868451 7.351151 6.745667 5.489491 28 H 5.393875 6.121691 6.035136 5.176872 4.263172 29 H 4.110239 4.889377 5.095171 4.573577 3.718801 30 H 4.104537 4.599687 4.347407 3.481668 2.755621 31 H 5.579084 6.917983 7.856842 7.680754 6.526281 32 H 5.678566 7.041583 7.790450 7.383590 6.112446 33 H 5.276675 6.612158 7.310558 6.876276 5.618511 34 H 4.354894 5.492239 6.649111 6.871663 6.038436 35 H 3.196344 4.247712 5.292341 5.495301 4.763877 36 H 3.066783 4.033310 5.296714 5.755206 5.164174 37 H 3.241723 4.231799 5.199348 5.373093 4.660479 38 H 4.385578 5.527866 6.293282 6.116826 5.124791 39 H 4.593107 5.729103 6.771841 6.881986 5.999045 40 H 4.326555 3.142323 2.109990 2.764068 4.046019 41 H 3.906674 2.539764 2.106397 3.329552 4.466320 42 H 4.347302 3.169282 2.109895 2.727262 4.023494 6 7 8 9 10 6 C 0.000000 7 C 1.530854 0.000000 8 Si 2.878835 1.966554 0.000000 9 C 3.821313 3.150745 1.890595 0.000000 10 C 4.502142 3.241832 1.880416 2.992774 0.000000 11 C 3.286999 3.137255 1.886977 3.121646 3.027708 12 Si 2.967199 1.941996 3.245062 4.753939 3.571489 13 C 4.515261 3.118924 3.796910 4.988623 3.290028 14 C 3.635497 3.178433 4.933156 6.213838 5.435434 15 C 3.725430 3.129987 3.792383 5.630729 3.884769 16 C 4.291075 5.818500 6.781467 7.212599 8.565115 17 H 2.150880 2.820804 4.534835 5.805358 5.709713 18 H 3.387430 4.709564 6.168164 7.130126 7.665799 19 H 3.395544 4.685920 5.094452 5.037892 6.970971 20 H 2.156466 2.769381 2.818991 2.685201 4.685253 21 H 2.105789 1.095610 2.485484 3.041591 3.644534 22 H 4.764674 4.089390 2.468577 1.088650 3.095151 23 H 3.695373 3.445780 2.562094 1.085687 3.991497 24 H 4.227214 3.340558 2.489553 1.088837 3.212179 25 H 5.253666 4.137793 2.430115 3.122999 1.089476 26 H 4.942238 3.518896 2.510939 3.186220 1.084951 27 H 4.746607 3.522604 2.529056 3.982580 1.084271 28 H 4.351980 4.074718 2.465017 3.364132 3.093686 29 H 3.386301 3.293154 2.498994 4.065925 3.325196 30 H 3.133797 3.450339 2.535658 3.337994 3.999569 31 H 5.281312 4.005627 4.862535 6.057463 4.303901 32 H 5.041142 3.596992 3.723129 4.969122 2.704550 33 H 4.604694 3.159198 3.808947 4.600800 3.424995 34 H 4.674703 4.028816 5.637909 6.911194 5.833126 35 H 3.530584 3.214002 5.109506 6.106177 5.821811 36 H 3.810799 3.726170 5.477365 6.866816 6.097509 37 H 3.481778 3.359237 4.151436 5.966080 4.614634 38 H 4.068572 3.362164 3.411975 5.292907 3.234087 39 H 4.711055 4.074474 4.774869 6.594666 4.585618 40 H 4.743829 6.256909 6.955874 7.392388 8.731515 41 H 4.757353 6.264107 7.411303 8.009377 9.119905 42 H 4.754494 6.235781 7.202250 7.378380 9.035973 11 12 13 14 15 11 C 0.000000 12 Si 4.243412 0.000000 13 C 5.211196 1.885577 0.000000 14 C 5.861427 1.901531 3.002745 0.000000 15 C 3.997549 1.882742 3.130070 3.080900 0.000000 16 C 6.304146 6.960377 8.687542 6.861985 7.218195 17 H 4.815679 2.792903 4.607939 2.430094 3.254671 18 H 5.972636 5.178602 6.995371 4.678597 5.369323 19 H 4.748838 6.358098 7.798988 6.835958 6.854268 20 H 3.086094 4.674732 5.785628 5.623760 5.419175 21 H 3.970362 2.481299 3.187486 3.358221 4.035573 22 H 3.327064 5.553909 5.639354 7.140572 6.227641 23 H 3.405404 5.269133 5.753890 6.539250 6.165728 24 H 4.059130 4.783890 4.701205 6.118199 5.944232 25 H 3.145848 4.629402 4.340636 6.505612 4.752020 26 H 3.999617 3.709654 2.913409 5.437075 4.396857 27 H 3.276176 3.319461 3.069645 5.194656 3.209392 28 H 1.088244 5.085205 5.803098 6.805843 4.726750 29 H 1.088036 3.952420 5.088778 5.518957 3.266964 30 H 1.085197 4.819641 5.978212 6.230017 4.666795 31 H 6.195172 2.458961 1.087562 2.949546 3.526726 32 H 5.032795 2.526028 1.082062 3.938506 3.228146 33 H 5.477869 2.508402 1.088666 3.431380 4.045911 34 H 6.668403 2.470654 2.927562 1.087448 3.529109 35 H 6.178646 2.528693 3.477601 1.088199 3.989648 36 H 6.096333 2.548730 3.922328 1.087278 3.127500 37 H 3.982999 2.504507 4.077521 3.315333 1.088565 38 H 3.419334 2.511615 3.389036 4.046393 1.086314 39 H 5.023610 2.474395 3.320590 3.248974 1.088215 40 H 6.200416 7.447651 9.190334 7.549478 7.500456 41 H 6.952520 7.150284 8.935068 6.811949 7.328139 42 H 6.892088 7.511935 9.142850 7.357827 7.978632 16 17 18 19 20 16 C 0.000000 17 H 4.555388 0.000000 18 H 2.618942 2.417739 0.000000 19 H 2.587905 4.842163 4.114715 0.000000 20 H 4.540619 4.270842 4.840184 2.425267 0.000000 21 H 6.142496 3.374219 5.157903 4.882808 2.908025 22 H 7.998637 6.740783 8.038897 5.722557 3.504120 23 H 6.532001 5.808536 6.789814 4.199526 2.034837 24 H 7.775925 6.070657 7.546110 5.674333 3.330146 25 H 9.104750 6.617504 8.429861 7.337553 5.081204 26 H 9.133050 6.085786 8.157619 7.511843 5.140875 27 H 8.787856 5.588777 7.642074 7.452159 5.306966 28 H 7.210773 5.886243 7.023809 5.517862 3.871654 29 H 6.324840 4.448909 5.670974 5.187623 3.781369 30 H 5.478858 4.808112 5.534933 3.825289 2.544718 31 H 9.293030 4.979231 7.384987 8.625829 6.731064 32 H 9.273867 5.315975 7.680410 8.237280 6.111594 33 H 8.784957 4.986584 7.280458 7.708390 5.605431 34 H 7.922684 3.481883 5.672062 7.906608 6.598604 35 H 6.550076 2.552068 4.532254 6.493205 5.375513 36 H 6.470553 2.042338 4.068169 6.820173 5.934909 37 H 6.437707 2.752118 4.561948 6.350530 5.271016 38 H 7.636958 4.076865 6.061144 6.999568 5.410316 39 H 8.061319 3.899337 6.011176 7.875751 6.481287 40 H 1.079247 5.170352 3.331934 2.662880 4.754956 41 H 1.077640 4.521113 2.227631 3.625465 5.382517 42 H 1.079187 5.197020 3.371210 2.585590 4.710530 21 22 23 24 25 21 H 0.000000 22 H 4.077922 0.000000 23 H 3.281002 1.745454 0.000000 24 H 2.902454 1.748572 1.750687 0.000000 25 H 4.531203 2.836772 4.121350 3.473560 0.000000 26 H 3.625079 3.344187 4.239284 3.027907 1.747953 27 H 4.108675 4.120435 4.919014 4.233879 1.746520 28 H 4.825430 3.206947 3.742949 4.337076 2.829509 29 H 4.294332 4.332249 4.391930 4.908402 3.579746 30 H 4.210762 3.608999 3.265345 4.346434 4.103946 31 H 4.035721 6.718496 6.796991 5.720449 5.326827 32 H 3.807559 5.430489 5.863039 4.755826 3.658877 33 H 2.862809 5.290486 5.347867 4.101760 4.428349 34 H 4.115566 7.794832 7.337820 6.709161 6.917077 35 H 3.083063 7.109834 6.309722 5.913196 6.882421 36 H 4.087832 7.786865 7.109122 6.900412 7.131435 37 H 4.346467 6.597872 6.337615 6.399527 5.409716 38 H 4.315276 5.722068 5.919405 5.703632 3.953901 39 H 4.874039 7.167721 7.183759 6.825628 5.447081 40 H 6.690006 8.066665 6.696008 8.076249 9.166246 41 H 6.618119 8.835849 7.402759 8.530743 9.730956 42 H 6.387048 8.179634 6.594386 7.864212 9.565188 26 27 28 29 30 26 H 0.000000 27 H 1.758785 0.000000 28 H 4.108821 3.376055 0.000000 29 H 4.337448 3.214001 1.749536 0.000000 30 H 4.896677 4.327860 1.748295 1.754333 0.000000 31 H 3.889942 3.952530 6.803962 5.968142 6.952719 32 H 2.328592 2.322153 5.444446 4.901652 5.932697 33 H 2.796224 3.534105 6.053819 5.559867 6.171529 34 H 5.698564 5.504033 7.545248 6.296573 7.139709 35 H 5.735222 5.769443 7.158300 5.995736 6.424394 36 H 6.245835 5.765863 7.079449 5.614508 6.375068 37 H 5.237651 4.031157 4.804432 3.136808 4.444346 38 H 3.913341 2.439570 3.961631 2.659906 4.248083 39 H 4.978305 3.768120 5.675013 4.246366 5.727853 40 H 9.396423 8.942628 7.009585 6.214918 5.289331 41 H 9.676457 9.242492 7.900841 6.831360 6.210709 42 H 9.525806 9.361696 7.777482 7.047253 6.035396 31 32 33 34 35 31 H 0.000000 32 H 1.745128 0.000000 33 H 1.747839 1.754031 0.000000 34 H 2.482910 3.862330 3.405218 0.000000 35 H 3.503805 4.504006 3.580279 1.746668 0.000000 36 H 3.838356 4.753706 4.463199 1.738007 1.761906 37 H 4.463393 4.273751 4.911579 3.946616 4.153013 38 H 3.951849 3.152532 4.267906 4.469697 4.886866 39 H 3.394756 3.380750 4.357879 3.387971 4.291110 40 H 9.852551 9.677148 9.336707 8.621551 7.340347 41 H 9.434555 9.573389 9.104244 7.829307 6.529969 42 H 9.761728 9.773755 9.119545 8.406810 6.902030 36 37 38 39 40 36 H 0.000000 37 H 3.037897 0.000000 38 H 4.189069 1.753574 0.000000 39 H 3.215851 1.751088 1.750372 0.000000 40 H 7.141729 6.673707 7.798064 8.372834 0.000000 41 H 6.277646 6.479136 7.857538 8.066702 1.763966 42 H 7.061099 7.276117 8.401966 8.842949 1.774781 41 42 41 H 0.000000 42 H 1.763040 0.000000 Interatomic angles: C1-C2-N3=121.5658 C2-N3-C4=119.2746 N3-C4-C5=121.3534 C2-C1-C6=121.2626 C1-C6-C7=123.5532 C6-C7-Si8=110.1776 C7-Si8-C9=109.5274 C7-Si8-C10=114.8338 C9-Si8-C10=105.0511 C7-Si8-C11=108.9844 C9-Si8-C11=111.4538 C10-Si8-C11=106.9622 C6-C7-Si12=116.8925 Si8-C7-Si12=112.2467 C7-Si12-C13=109.1376 C7-Si12-C14=111.5706 C13-Si12-C14=104.9113 C7-Si12-C15=109.8309 C13-Si12-C15=112.3265 C14-Si12-C15=109.0023 C2-N3-C16=121.1829 C4-N3-C16=119.5415 C2-C1-H17=117.5874 C6-C1-H17=121.1483 C1-C2-H18=121.4445 N3-C2-H18=116.9869 N3-C4-H19=116.6985 C5-C4-H19=121.9463 C4-C5-H20=117.8949 C6-C7-H21=105.3943 Si8-C7-H21=104.9263 Si12-C7-H21=106.171 Si8-C9-H22=108.9146 Si8-C9-H23=116.1812 H22-C9-H23=106.7874 Si8-C9-H24=110.4424 H22-C9-H24=106.8395 H23-C9-H24=107.2377 Si8-C10-H25=106.7748 Si8-C10-H26=112.9608 H25-C10-H26=107.002 Si8-C10-H27=114.3996 H25-C10-H27=106.9235 H26-C10-H27=108.3466 Si8-C11-H28=108.9152 Si8-C11-H29=111.4332 H28-C11-H29=107.0105 Si8-C11-H30=114.3902 H28-C11-H30=107.1028 H29-C11-H30=107.6553 Si12-C13-H31=108.6019 Si12-C13-H32=113.9204 H31-C13-H32=107.0939 Si12-C13-H33=112.2038 H31-C13-H33=106.8641 H32-C13-H33=107.809 Si12-C14-H34=108.4052 Si12-C14-H35=112.6583 H34-C14-H35=106.8018 Si12-C14-H36=114.2456 H34-C14-H36=106.1046 H35-C14-H36=108.1712 Si12-C15-H37=112.111 Si12-C15-H38=112.7739 H37-C15-H38=107.4691 Si12-C15-H39=109.8842 H37-C15-H39=107.1124 H38-C15-H39=107.2095 N3-C16-H40=108.9961 N3-C16-H41=108.806 H40-C16-H41=109.7363 N3-C16-H42=108.9921 H40-C16-H42=110.6221 H41-C16-H42=109.6553 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.613273 1.221853 0.033549 2 6 0 2.971612 1.213531 0.194298 3 7 0 3.692656 0.100547 0.008568 4 6 0 3.067906 -1.035945 -0.354649 5 6 0 1.717912 -1.079600 -0.521794 6 6 0 0.915304 0.058161 -0.308439 7 6 0 -0.586656 0.028070 -0.602935 8 14 0 -1.372184 -1.652783 0.048994 9 6 0 -1.172191 -2.995835 -1.266516 10 6 0 -3.219015 -1.579431 0.395112 11 6 0 -0.528064 -2.138611 1.665198 12 14 0 -1.619289 1.580980 -0.061190 13 6 0 -3.341121 1.474605 -0.822360 14 6 0 -0.877355 3.189660 -0.752207 15 6 0 -1.673288 1.688345 1.817713 16 6 0 5.177208 0.100525 0.189258 17 1 0 1.105369 2.142993 0.185156 18 1 0 3.506503 2.098484 0.464506 19 1 0 3.685571 -1.894828 -0.511339 20 1 0 1.283630 -2.001762 -0.829399 21 1 0 -0.668033 -0.026956 -1.694132 22 1 0 -1.656363 -3.906363 -0.917698 23 1 0 -0.152686 -3.262932 -1.527258 24 1 0 -1.674867 -2.704143 -2.187276 25 1 0 -3.510181 -2.564375 0.758520 26 1 0 -3.808741 -1.382219 -0.493960 27 1 0 -3.503524 -0.864385 1.158921 28 1 0 -1.052931 -2.989278 2.095495 29 1 0 -0.574273 -1.333462 2.395554 30 1 0 0.512735 -2.426621 1.558237 31 1 0 -3.735260 2.482393 -0.931025 32 1 0 -4.051261 0.918043 -0.225033 33 1 0 -3.324541 1.032985 -1.817293 34 1 0 -1.688806 3.888364 -0.941687 35 1 0 -0.362684 3.040945 -1.699400 36 1 0 -0.196406 3.695527 -0.072075 37 1 0 -0.680532 1.798190 2.250543 38 1 0 -2.134156 0.817695 2.275586 39 1 0 -2.253321 2.557263 2.122271 40 1 0 5.432716 -0.567489 0.997495 41 1 0 5.498020 1.101022 0.428826 42 1 0 5.642905 -0.219641 -0.730125 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5673804 0.3054815 0.2295795 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1423.5215092017 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65829163 A.U. after 10 cycles Convg = 0.3459D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000499992 -0.008000715 -0.000571071 2 6 0.000008713 -0.000029486 0.000012104 3 7 -0.000021321 0.000027015 -0.000007958 4 6 0.000002686 0.000002767 -0.000003945 5 6 -0.000015156 0.000006370 0.000033382 6 6 0.000242906 0.015031149 0.001011582 7 6 0.001284194 -0.012034347 -0.000864699 8 14 -0.000040632 -0.000086745 0.000119641 9 6 -0.000025098 0.000015307 -0.000021887 10 6 0.000033314 0.000008526 0.000000702 11 6 0.000050380 -0.000009406 -0.000010842 12 14 -0.001026410 0.005094680 0.000301608 13 6 0.000005474 0.000013300 0.000023389 14 6 0.000052457 0.000073524 -0.000020981 15 6 -0.000035818 0.000004722 -0.000037030 16 6 0.000007823 -0.000006188 0.000002306 17 1 -0.000027896 -0.000013900 -0.000029742 18 1 0.000000646 0.000005801 -0.000001746 19 1 0.000000515 -0.000006296 0.000001899 20 1 -0.000034467 -0.000016376 0.000032156 21 1 0.000061999 -0.000003531 -0.000001206 22 1 -0.000000800 0.000001259 -0.000007878 23 1 0.000040158 -0.000026481 -0.000022983 24 1 -0.000022846 0.000018906 0.000023543 25 1 0.000007468 0.000013430 -0.000009781 26 1 -0.000012592 -0.000006886 0.000008022 27 1 -0.000025715 -0.000035904 0.000021268 28 1 0.000005744 -0.000000865 -0.000003715 29 1 0.000011936 0.000000427 -0.000018498 30 1 -0.000002235 -0.000018104 -0.000020540 31 1 -0.000011578 0.000003351 0.000006580 32 1 0.000013297 -0.000008200 -0.000008479 33 1 -0.000022534 -0.000004586 0.000008972 34 1 0.000013750 0.000026683 -0.000009678 35 1 -0.000013114 -0.000011517 0.000026465 36 1 -0.000004159 -0.000023839 -0.000002316 37 1 0.000034789 -0.000002653 0.000009638 38 1 -0.000023893 0.000000494 0.000009577 39 1 -0.000010502 -0.000000246 0.000023097 40 1 -0.000005743 -0.000008175 0.000003314 41 1 0.000005459 0.000004853 -0.000001646 42 1 -0.000001205 0.000001882 -0.000002621 ------------------------------------------------------------------- Cartesian Forces: Max 0.015031149 RMS 0.001923117 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000067( 1) 3 N 2 -0.000023( 2) 1 0.000184( 42) 4 C 3 -0.000072( 3) 2 -0.000006( 43) 1 -0.000076( 82) 0 5 C 4 -0.000067( 4) 3 -0.000093( 44) 2 -0.000019( 83) 0 6 C 1 0.000074( 5) 2 0.000348( 45) 3 -0.000054( 84) 0 7 C 6 0.000018( 6) 1 -0.000368( 46) 2 -0.000026( 85) 0 8 Si 7 0.000066( 7) 6 0.000129( 47) 1 -0.000006( 86) 0 9 C 8 -0.000004( 8) 7 0.000029( 48) 6 -0.000100( 87) 0 10 C 8 -0.000014( 9) 7 0.000019( 49) 6 -0.000153( 88) 0 11 C 8 -0.000002( 10) 7 0.000344( 50) 6 0.000062( 89) 0 12 Si 7 -0.000021( 11) 6 -0.000165( 51) 1 0.017632( 90) 0 13 C 12 -0.000030( 12) 7 0.000034( 52) 6 -0.000093( 91) 0 14 C 12 0.000001( 13) 7 -0.000170( 53) 6 0.000110( 92) 0 15 C 12 0.000009( 14) 7 0.000064( 54) 6 0.000083( 93) 0 16 C 3 0.000001( 15) 2 0.000013( 55) 1 -0.000001( 94) 0 17 H 1 0.000038( 16) 2 0.000027( 56) 3 -0.000025( 95) 0 18 H 2 -0.000001( 17) 1 -0.000002( 57) 6 -0.000010( 96) 0 19 H 4 0.000001( 18) 3 -0.000003( 58) 2 0.000011( 97) 0 20 H 5 -0.000045( 19) 4 -0.000028( 59) 3 0.000027( 98) 0 21 H 7 0.000014( 20) 6 0.000000( 60) 1 0.000121( 99) 0 22 H 9 0.000002( 21) 8 -0.000002( 61) 7 0.000015( 100) 0 23 H 9 -0.000016( 22) 8 0.000062( 62) 7 0.000076( 101) 0 24 H 9 0.000004( 23) 8 -0.000023( 63) 7 0.000069( 102) 0 25 H 10 0.000000( 24) 8 0.000010( 64) 7 -0.000035( 103) 0 26 H 10 -0.000010( 25) 8 -0.000001( 65) 7 -0.000024( 104) 0 27 H 10 0.000037( 26) 8 -0.000051( 66) 7 -0.000038( 105) 0 28 H 11 0.000006( 27) 8 -0.000006( 67) 7 0.000004( 106) 0 29 H 11 -0.000011( 28) 8 -0.000012( 68) 7 0.000034( 107) 0 30 H 11 -0.000023( 29) 8 0.000030( 69) 7 -0.000011( 108) 0 31 H 13 0.000009( 30) 12 -0.000021( 70) 7 0.000006( 109) 0 32 H 13 0.000016( 31) 12 0.000003( 71) 7 -0.000015( 110) 0 33 H 13 -0.000018( 32) 12 -0.000013( 72) 7 -0.000029( 111) 0 34 H 14 0.000005( 33) 12 0.000002( 73) 7 -0.000061( 112) 0 35 H 14 -0.000005( 34) 12 0.000030( 74) 7 -0.000053( 113) 0 36 H 14 0.000011( 35) 12 -0.000037( 75) 7 -0.000023( 114) 0 37 H 15 0.000004( 36) 12 -0.000018( 76) 7 -0.000066( 115) 0 38 H 15 -0.000020( 37) 12 0.000033( 77) 7 -0.000004( 116) 0 39 H 15 -0.000003( 38) 12 0.000014( 78) 7 -0.000047( 117) 0 40 H 16 0.000005( 39) 3 0.000003( 79) 2 -0.000017( 118) 0 41 H 16 -0.000006( 40) 3 0.000000( 80) 2 -0.000010( 119) 0 42 H 16 0.000000( 41) 3 -0.000006( 81) 2 0.000004( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.017632493 RMS 0.001611344 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 78 out of a maximum of 130 on scan point 19 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 61 62 63 65 64 66 67 68 69 70 71 72 73 74 75 77 76 78 Trust test= 1.48D+00 RLast= 4.67D-02 DXMaxT set to 1.02D-01 Eigenvalues --- -0.00004 0.00104 0.00358 0.00466 0.00621 Eigenvalues --- 0.00739 0.01608 0.03252 0.03658 0.04196 Eigenvalues --- 0.06024 0.07514 0.07824 0.07914 0.08004 Eigenvalues --- 0.08243 0.08287 0.08375 0.08476 0.08942 Eigenvalues --- 0.09048 0.09331 0.09592 0.09706 0.10077 Eigenvalues --- 0.10619 0.11837 0.13180 0.14100 0.15913 Eigenvalues --- 0.17176 0.17804 0.18317 0.18502 0.18755 Eigenvalues --- 0.18959 0.19596 0.19837 0.20035 0.20186 Eigenvalues --- 0.20673 0.21776 0.22057 0.22699 0.23266 Eigenvalues --- 0.23563 0.24508 0.26900 0.28438 0.29513 Eigenvalues --- 0.30032 0.30210 0.30378 0.30753 0.31231 Eigenvalues --- 0.31718 0.31762 0.31993 0.32502 0.32683 Eigenvalues --- 0.33141 0.33332 0.33396 0.33727 0.33932 Eigenvalues --- 0.34152 0.34267 0.34739 0.35118 0.35181 Eigenvalues --- 0.35660 0.36405 0.36620 0.37433 0.37622 Eigenvalues --- 0.38180 0.38387 0.38414 0.38427 0.38465 Eigenvalues --- 0.38499 0.38527 0.38551 0.38626 0.38641 Eigenvalues --- 0.38697 0.38852 0.39140 0.39289 0.39388 Eigenvalues --- 0.39560 0.40021 0.40228 0.40625 0.40823 Eigenvalues --- 0.41175 0.41255 0.41307 0.41322 0.41612 Eigenvalues --- 0.43239 0.44641 0.46570 0.47276 0.49134 Eigenvalues --- 0.51377 0.51790 0.54026 0.56296 0.58123 Eigenvalues --- 0.61627 0.68889 0.74374 0.79368 0.83989 Eigenvalues --- 1.16345 2.15480 3.50414 24.157711000.00000 RFO step: Lambda=-3.93924334D-05. Quartic linear search produced a step of 0.15097. Maximum step size ( 0.102) exceeded in Quadratic search. -- Step size scaled by 0.034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.58485 0.00007 -0.00001 -0.00005 -0.00006 2.58479 r2 2.53049 -0.00002 0.00002 0.00006 0.00008 2.53057 r3 2.54507 -0.00007 -0.00002 -0.00008 -0.00010 2.54497 r4 2.57192 -0.00007 0.00002 0.00006 0.00008 2.57200 r5 2.64447 0.00007 0.00003 0.00006 0.00009 2.64456 r6 2.89290 0.00002 0.00004 0.00011 0.00015 2.89305 r7 3.71625 0.00007 -0.00008 -0.00001 -0.00010 3.71615 r8 3.57271 0.00000 0.00003 0.00002 0.00004 3.57275 r9 3.55347 -0.00001 -0.00002 0.00015 0.00013 3.55360 r10 3.56587 0.00000 -0.00001 0.00012 0.00011 3.56598 r11 3.66984 -0.00002 -0.00001 0.00039 0.00038 3.67022 r12 3.56322 -0.00003 -0.00005 -0.00053 -0.00058 3.56265 r13 3.59337 0.00000 0.00006 0.00006 0.00012 3.59349 r14 3.55787 0.00001 -0.00001 -0.00001 -0.00002 3.55785 r15 2.82610 0.00000 0.00000 -0.00002 -0.00002 2.82608 r16 2.00832 0.00004 0.00000 0.00002 0.00002 2.00833 r17 2.01968 0.00000 0.00000 0.00001 0.00002 2.01969 r18 2.02098 0.00000 0.00000 -0.00002 -0.00003 2.02096 r19 2.01201 -0.00005 0.00000 -0.00005 -0.00005 2.01196 r20 2.07040 0.00001 0.00002 0.00001 0.00003 2.07043 r21 2.05725 0.00000 0.00000 0.00003 0.00003 2.05728 r22 2.05165 -0.00002 0.00001 -0.00011 -0.00009 2.05156 r23 2.05760 0.00000 -0.00001 0.00002 0.00001 2.05762 r24 2.05881 0.00000 0.00001 -0.00003 -0.00002 2.05879 r25 2.05026 -0.00001 0.00002 0.00005 0.00007 2.05033 r26 2.04897 0.00004 -0.00004 0.00006 0.00002 2.04900 r27 2.05648 0.00001 0.00000 0.00001 0.00000 2.05648 r28 2.05609 -0.00001 0.00000 0.00000 0.00000 2.05609 r29 2.05073 -0.00002 0.00002 -0.00008 -0.00006 2.05067 r30 2.05519 0.00001 0.00001 0.00020 0.00021 2.05540 r31 2.04480 0.00002 -0.00002 -0.00036 -0.00039 2.04441 r32 2.05728 -0.00002 0.00002 0.00011 0.00013 2.05741 r33 2.05498 0.00001 -0.00002 0.00003 0.00001 2.05499 r34 2.05640 0.00000 -0.00001 -0.00004 -0.00005 2.05635 r35 2.05466 0.00001 0.00004 0.00004 0.00008 2.05474 r36 2.05709 0.00000 0.00001 0.00002 0.00003 2.05712 r37 2.05284 -0.00002 -0.00002 -0.00003 -0.00005 2.05279 r38 2.05643 0.00000 0.00000 0.00001 0.00001 2.05644 r39 2.03948 0.00001 0.00000 0.00013 0.00013 2.03962 r40 2.03644 -0.00001 0.00001 0.00002 0.00003 2.03647 r41 2.03937 0.00000 -0.00001 -0.00015 -0.00016 2.03921 a1 2.12172 0.00018 0.00001 -0.00003 -0.00002 2.12171 a2 2.08173 -0.00001 0.00000 -0.00003 -0.00003 2.08170 a3 2.11802 -0.00009 0.00000 0.00004 0.00004 2.11806 a4 2.11643 0.00035 -0.00001 0.00007 0.00005 2.11648 a5 2.15641 -0.00037 0.00008 -0.00039 -0.00031 2.15610 a6 1.92296 0.00013 0.00004 0.00039 0.00042 1.92338 a7 1.91161 0.00003 0.00011 0.00015 0.00026 1.91187 a8 2.00423 0.00002 0.00010 -0.00009 0.00001 2.00424 a9 1.90214 0.00034 -0.00030 0.00068 0.00038 1.90252 a10 2.04016 -0.00016 -0.00001 0.00037 0.00036 2.04052 a11 1.90481 0.00003 -0.00006 0.00057 0.00051 1.90532 a12 1.94727 -0.00017 -0.00014 0.00085 0.00071 1.94798 a13 1.91691 0.00006 0.00015 -0.00016 -0.00001 1.91690 a14 2.11504 0.00001 -0.00007 -0.00028 -0.00035 2.11469 a15 2.05229 0.00003 -0.00002 0.00004 0.00002 2.05230 a16 2.11961 0.00000 0.00001 0.00005 0.00005 2.11966 a17 2.03677 0.00000 0.00001 0.00006 0.00007 2.03684 a18 2.05765 -0.00003 -0.00001 -0.00011 -0.00012 2.05754 a19 1.83948 0.00000 -0.00006 0.00000 -0.00006 1.83942 a20 1.90092 0.00000 -0.00001 -0.00021 -0.00021 1.90070 a21 2.02774 0.00006 -0.00011 0.00095 0.00084 2.02859 a22 1.92758 -0.00002 0.00008 -0.00054 -0.00045 1.92713 a23 1.86357 0.00001 -0.00009 0.00010 0.00002 1.86359 a24 1.97154 0.00000 -0.00020 -0.00005 -0.00025 1.97129 a25 1.99665 -0.00005 0.00027 -0.00011 0.00016 1.99681 a26 1.90093 -0.00001 0.00011 -0.00011 -0.00001 1.90092 a27 1.94488 -0.00001 0.00005 -0.00022 -0.00017 1.94470 a28 1.99649 0.00003 -0.00015 0.00040 0.00025 1.99674 a29 1.89546 -0.00002 0.00001 -0.00148 -0.00147 1.89399 a30 1.98829 0.00000 0.00017 0.00224 0.00242 1.99070 a31 1.95833 -0.00001 -0.00020 -0.00093 -0.00113 1.95719 a32 1.89203 0.00000 0.00009 -0.00012 -0.00003 1.89200 a33 1.96626 0.00003 0.00015 0.00041 0.00056 1.96682 a34 1.99396 -0.00004 -0.00029 -0.00053 -0.00082 1.99315 a35 1.95671 -0.00002 -0.00003 -0.00031 -0.00034 1.95637 a36 1.96828 0.00003 -0.00007 0.00090 0.00083 1.96911 a37 1.91784 0.00001 0.00009 -0.00063 -0.00054 1.91730 a38 1.90234 0.00000 0.00000 0.00019 0.00019 1.90253 a39 1.89902 0.00000 0.00001 0.00002 0.00003 1.89905 a40 1.90227 -0.00001 -0.00001 -0.00021 -0.00022 1.90206 d1 0.00859 -0.00008 -0.00006 -0.00013 -0.00019 0.00840 d2 -0.01318 -0.00002 0.00005 0.00016 0.00021 -0.01297 d3 0.02113 -0.00005 -0.00007 0.00036 0.00030 0.02143 d4 3.22379 -0.00003 -0.00013 0.00064 0.00051 3.22429 d6 4.79303 -0.00010 0.00054 0.00024 0.00077 4.79381 d7 2.73551 -0.00015 0.00067 0.00004 0.00071 2.73623 d8 0.64208 0.00006 0.00033 0.00116 0.00149 0.64357 d10 2.94540 -0.00009 -0.00043 -0.00528 -0.00572 2.93968 d11 0.93002 0.00011 -0.00040 -0.00421 -0.00461 0.92541 d12 5.10167 0.00008 -0.00036 -0.00535 -0.00570 5.09597 d13 3.14369 0.00000 -0.00001 0.00481 0.00480 3.14850 d14 3.15466 -0.00003 -0.00003 0.00030 0.00027 3.15493 d15 3.15185 -0.00001 -0.00002 -0.00003 -0.00005 3.15180 d16 3.12025 0.00001 0.00006 0.00007 0.00013 3.12038 d17 3.11982 0.00003 0.00004 -0.00028 -0.00024 3.11958 d18 8.07417 0.00012 -0.00030 -0.00030 -0.00060 8.07357 d19 3.19345 0.00002 0.00086 -0.00536 -0.00450 3.18895 d20 1.08900 0.00008 0.00093 -0.00586 -0.00492 1.08408 d21 5.23609 0.00007 0.00089 -0.00585 -0.00495 5.23114 d22 3.15520 -0.00003 0.00090 0.00150 0.00240 3.15761 d23 1.10710 -0.00002 0.00114 0.00138 0.00252 1.10962 d24 5.21596 -0.00004 0.00104 0.00137 0.00241 5.21837 d25 3.00658 0.00000 0.00067 -0.00213 -0.00147 3.00511 d26 0.95018 0.00003 0.00054 -0.00187 -0.00133 0.94886 d27 5.09718 -0.00001 0.00064 -0.00195 -0.00131 5.09587 d28 3.60425 0.00001 -0.00247 -0.02073 -0.02321 3.58105 d29 1.52300 -0.00002 -0.00259 -0.02094 -0.02353 1.49947 d30 5.66206 -0.00003 -0.00261 -0.02240 -0.02502 5.63705 d31 2.57791 -0.00006 -0.00247 -0.00284 -0.00532 2.57259 d32 0.51891 -0.00005 -0.00262 -0.00278 -0.00540 0.51351 d33 4.63855 -0.00002 -0.00254 -0.00311 -0.00565 4.63290 d34 1.06662 -0.00007 -0.00009 0.00489 0.00480 1.07141 d35 -1.05336 0.00000 -0.00004 0.00451 0.00447 -1.04888 d36 3.14342 -0.00005 -0.00007 0.00433 0.00427 3.14768 d37 -4.23798 -0.00002 -0.00073 -0.05343 -0.05417 -4.29215 d38 -0.04287 -0.00001 -0.00077 -0.05485 -0.05562 -0.09849 d39 -2.12919 0.00000 -0.00077 -0.05358 -0.05434 -2.18353 d5 10.04105 -0.00001 -0.00034 0.00068 0.00034 10.04139 d9 6.02139 0.01763 0.00000 0.00000 0.00000 6.02139 Item Value Threshold Converged? Maximum Force 0.000368 0.002500 YES RMS Force 0.000075 0.001667 YES Maximum Displacement 0.055617 0.010000 NO RMS Displacement 0.009605 0.006667 NO Predicted change in Energy=-1.130335D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.367812( 1) 3 3 N 2 1.339122( 2) 1 121.565( 42) 4 4 C 3 1.346740( 3) 2 119.273( 43) 1 0.482( 82) 0 5 5 C 4 1.361045( 4) 3 121.356( 44) 2 -0.743( 83) 0 6 6 C 1 1.399438( 5) 2 121.266( 45) 3 1.228( 84) 0 7 7 C 6 1.530935( 6) 1 123.535( 46) 2 184.738( 85) 0 8 8 Si 7 1.966503( 7) 6 110.202( 47) 1 575.329( 86) 0 9 9 C 8 1.890618( 8) 7 109.542( 48) 6 274.665( 87) 0 10 10 C 8 1.880486( 9) 7 114.835( 49) 6 156.774( 88) 0 11 11 C 8 1.887035( 10) 7 109.006( 50) 6 36.874( 89) 0 12 12 Si 7 1.942196( 11) 6 116.913( 51) 1 345.000( 90) 0 13 13 C 12 1.885271( 12) 7 109.167( 52) 6 168.431( 91) 0 14 14 C 12 1.901593( 13) 7 111.611( 53) 6 53.022( 92) 0 15 15 C 12 1.882734( 14) 7 109.830( 54) 6 291.978( 93) 0 16 16 C 3 1.495496( 15) 2 121.163( 55) 1 180.396( 94) 0 17 17 H 1 1.062765( 16) 2 117.588( 56) 3 180.764( 95) 0 18 18 H 2 1.068777( 17) 1 121.447( 57) 6 180.585( 96) 0 19 19 H 4 1.069444( 18) 3 116.703( 58) 2 178.784( 97) 0 20 20 H 5 1.064683( 19) 4 117.888( 59) 3 178.739( 98) 0 21 21 H 7 1.095627( 20) 6 105.391( 60) 1 462.581( 99) 0 22 22 H 9 1.088664( 21) 8 108.902( 61) 7 182.713(100) 0 23 23 H 9 1.085637( 22) 8 116.229( 62) 7 62.113(101) 0 24 24 H 9 1.088843( 23) 8 110.416( 63) 7 299.722(102) 0 25 25 H 10 1.089467( 24) 8 106.776( 64) 7 180.918(103) 0 26 26 H 10 1.084989( 25) 8 112.946( 65) 7 63.577(104) 0 27 27 H 10 1.084282( 26) 8 114.409( 66) 7 298.991(105) 0 28 28 H 11 1.088244( 27) 8 108.915( 67) 7 172.180(106) 0 29 29 H 11 1.088035( 28) 8 111.423( 68) 7 54.365(107) 0 30 30 H 11 1.085167( 29) 8 114.405( 69) 7 291.972(108) 0 31 31 H 13 1.087673( 30) 12 108.518( 70) 7 205.179(109) 0 32 32 H 13 1.081858( 31) 12 114.059( 71) 7 85.914(110) 0 33 33 H 13 1.088736( 32) 12 112.139( 72) 7 322.979(111) 0 34 34 H 14 1.087452( 33) 12 108.404( 73) 7 147.399(112) 0 35 35 H 14 1.088172( 34) 12 112.690( 74) 7 29.422(113) 0 36 36 H 14 1.087322( 35) 12 114.199( 75) 7 265.446(114) 0 37 37 H 15 1.088581( 36) 12 112.092( 76) 7 61.387(115) 0 38 38 H 15 1.086289( 37) 12 112.822( 77) 7 -60.097(116) 0 39 39 H 15 1.088220( 38) 12 109.853( 78) 7 180.349(117) 0 40 40 H 16 1.079318( 39) 3 109.007( 79) 2 -245.922(118) 0 41 41 H 16 1.077656( 40) 3 108.808( 80) 2 -5.643(119) 0 42 42 H 16 1.079104( 41) 3 108.980( 81) 2 -125.107(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.367812 3 7 0 1.140997 0.000000 2.068793 4 6 0 2.317005 0.009873 1.412580 5 6 0 2.369188 0.004770 0.052545 6 6 0 1.195925 -0.025628 -0.726317 7 6 0 1.261062 0.078417 -2.252322 8 14 0 2.722610 -1.038679 -2.947383 9 6 0 4.342577 -0.065361 -2.894543 10 6 0 2.528537 -1.566431 -4.741830 11 6 0 2.831627 -2.617434 -1.919496 12 14 0 -0.398183 -0.195924 -3.223800 13 6 0 -0.157180 0.324273 -5.019784 14 6 0 -1.785269 0.930328 -2.572954 15 6 0 -0.940944 -1.991852 -3.066503 16 6 0 1.130515 -0.008835 3.564226 17 1 0 -0.941843 0.012560 -0.492183 18 1 0 -0.911737 0.010229 1.925409 19 1 0 3.202010 0.029737 2.012649 20 1 0 3.328119 0.033838 -0.409144 21 1 0 1.569052 1.109022 -2.460632 22 1 0 5.134646 -0.675195 -3.325728 23 1 0 4.684707 0.243866 -1.911723 24 1 0 4.266723 0.831924 -3.506674 25 1 0 3.391891 -2.185786 -4.982577 26 1 0 2.536172 -0.729387 -5.432120 27 1 0 1.646067 -2.164438 -4.940076 28 1 0 3.543788 -3.294436 -2.387225 29 1 0 1.875589 -3.135686 -1.884516 30 1 0 3.160790 -2.464762 -0.896788 31 1 0 -1.125299 0.598263 -5.432950 32 1 0 0.250354 -0.452460 -5.653045 33 1 0 0.484063 1.199397 -5.110952 34 1 0 -2.435038 1.190669 -3.405166 35 1 0 -1.409092 1.865635 -2.163307 36 1 0 -2.423606 0.464929 -1.825828 37 1 0 -1.130743 -2.273090 -2.032148 38 1 0 -0.209856 -2.689415 -3.465175 39 1 0 -1.867370 -2.147420 -3.615828 40 1 0 1.547736 -0.941083 3.913176 41 1 0 0.112576 0.085790 3.905091 42 1 0 1.711883 0.825964 3.924209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367812 0.000000 3 N 2.362578 1.339122 0.000000 4 C 2.713668 2.317459 1.346740 0.000000 5 C 2.369775 2.709797 2.360876 1.361045 0.000000 6 C 1.399438 2.411693 2.795766 2.415152 1.408579 7 C 2.582515 3.834292 4.323494 3.814606 2.558472 8 Si 4.144698 5.206953 5.361191 4.502583 3.195819 9 C 5.219255 6.085221 5.906699 4.760242 3.547465 10 C 5.597514 6.795214 7.124855 6.356591 5.047781 11 C 4.307382 5.067096 5.061189 4.274378 3.313419 12 Si 3.254201 4.613007 5.515342 5.376860 4.293373 13 C 5.032702 6.397752 7.213760 6.898967 5.675662 14 C 3.266924 4.425193 5.565461 5.793132 5.000942 15 C 3.775750 4.951363 5.888397 5.889254 4.967085 16 C 3.739231 2.470299 1.495496 2.457171 3.723762 17 H 1.062765 2.084899 3.301057 3.774681 3.355549 18 H 2.130392 1.068777 2.057760 3.269215 3.777846 19 H 3.782130 3.266430 2.061992 1.069444 2.129842 20 H 3.353344 3.772942 3.305271 2.083651 1.064683 21 H 3.121948 4.283554 4.682825 4.095037 2.859309 22 H 6.154749 6.989262 6.745811 5.555175 4.418465 23 H 5.065632 5.723748 5.334966 4.088001 3.045840 24 H 5.585140 6.531281 6.445781 5.355019 4.117386 25 H 6.411603 7.523963 7.717901 6.846483 5.585419 26 H 6.039213 7.294055 7.664346 6.887993 5.536101 27 H 5.639031 6.869044 7.352831 6.747890 5.491322 28 H 5.395422 6.124707 6.040100 5.182853 4.268128 29 H 4.111175 4.891625 5.099099 4.578235 3.722675 30 H 4.107296 4.603701 4.353078 3.488405 2.761604 31 H 5.580427 6.919146 7.859400 7.684852 6.531028 32 H 5.676646 7.039874 7.786189 7.376168 6.103464 33 H 5.272068 6.606607 7.308820 6.879761 5.625170 34 H 4.352271 5.488936 6.646047 6.869270 6.036779 35 H 3.185284 4.234966 5.281498 5.487679 4.759015 36 H 3.069800 4.036007 5.300058 5.759145 5.168259 37 H 3.251945 4.243259 5.210130 5.381918 4.667344 38 H 4.391404 5.534867 6.299409 6.120758 5.126836 39 H 4.601379 5.738915 6.780604 6.888235 6.003107 40 H 4.312084 3.124101 2.110172 2.783716 4.058805 41 H 3.907655 2.541224 2.106418 3.328345 4.465531 42 H 4.360295 3.185581 2.109667 2.709328 4.012006 6 7 8 9 10 6 C 0.000000 7 C 1.530935 0.000000 8 Si 2.879267 1.966503 0.000000 9 C 3.821545 3.151008 1.890618 0.000000 10 C 4.502697 3.241862 1.880486 2.992728 0.000000 11 C 3.288869 3.137683 1.887035 3.121980 3.026886 12 Si 2.967761 1.942196 3.244378 4.753973 3.570489 13 C 4.515217 3.119407 3.800746 4.991621 3.296224 14 C 3.634755 3.179417 4.933372 6.216536 5.435693 15 C 3.729439 3.130133 3.787394 5.626414 3.876210 16 C 4.291074 5.818667 6.782064 7.213614 8.565696 17 H 2.150889 2.820499 4.534459 5.805385 5.709313 18 H 3.387502 4.709474 6.168694 7.130601 7.666382 19 H 3.395494 4.686110 5.096396 5.038896 6.973114 20 H 2.156475 2.769840 2.821274 2.686294 4.687468 21 H 2.105826 1.095627 2.486010 3.043008 3.644521 22 H 4.763654 4.089594 2.468437 1.088664 3.097007 23 H 3.694512 3.444520 2.562682 1.085637 3.991961 24 H 4.230318 3.342929 2.489227 1.088843 3.209207 25 H 5.253980 4.137794 2.430186 3.124082 1.089467 26 H 4.943291 3.519881 2.510844 3.184859 1.084989 27 H 4.746883 3.521739 2.529249 3.982649 1.084282 28 H 4.353870 4.074944 2.465065 3.364871 3.092070 29 H 3.387600 3.292929 2.498913 4.066089 3.324627 30 H 3.136739 3.451695 2.535873 3.338378 3.998886 31 H 5.284858 4.010157 4.864569 6.064782 4.302798 32 H 5.034773 3.587238 3.711645 4.950300 2.694692 33 H 4.607870 3.167348 3.834203 4.626037 3.459181 34 H 4.673275 4.028314 5.637454 6.911904 5.833125 35 H 3.525327 3.214311 5.110849 6.111068 5.825185 36 H 3.814521 3.729353 5.477432 6.870560 6.095344 37 H 3.488504 3.361367 4.148464 5.964480 4.607827 38 H 4.071035 3.360879 3.404760 5.285445 3.223312 39 H 4.715405 4.074381 4.769071 6.589284 4.574869 40 H 4.742016 6.255792 6.961115 7.411010 8.732821 41 H 4.757730 6.263610 7.418430 8.009418 9.128852 42 H 4.755923 6.237916 7.191470 7.362770 9.027221 11 12 13 14 15 11 C 0.000000 12 Si 4.242239 0.000000 13 C 5.215208 1.885271 0.000000 14 C 5.859126 1.901593 3.000826 0.000000 15 C 3.992402 1.882734 3.129541 3.081495 0.000000 16 C 6.306328 6.960547 8.686446 6.859213 7.224256 17 H 4.815928 2.792985 4.605652 2.425546 3.262636 18 H 5.975004 5.178860 6.993117 4.673854 5.378510 19 H 4.754625 6.358672 7.799104 6.834601 6.859204 20 H 3.091425 4.675511 5.787025 5.624278 5.421242 21 H 3.971574 2.480993 3.185117 3.360955 4.035168 22 H 3.324707 5.554483 5.645545 7.143500 6.222023 23 H 3.408958 5.267896 5.754161 6.539805 6.162783 24 H 4.059151 4.785169 4.702992 6.124388 5.940308 25 H 3.143673 4.627905 4.347146 6.505339 4.741562 26 H 3.998817 3.711023 2.921363 5.440987 4.390933 27 H 3.276379 3.316565 3.074367 5.191811 3.198856 28 H 1.088244 5.083283 5.807115 6.803086 4.719212 29 H 1.088035 3.950433 5.092482 5.514372 3.261642 30 H 1.085167 4.819637 5.982202 6.228939 4.664283 31 H 6.192119 2.457596 1.087673 2.953880 3.513226 32 H 5.028864 2.527378 1.081858 3.942438 3.237146 33 H 5.501332 2.507314 1.088736 3.415216 4.049011 34 H 6.666830 2.470691 2.923401 1.087452 3.532060 35 H 6.175844 2.529152 3.478871 1.088172 3.989377 36 H 6.093210 2.548214 3.918907 1.087322 3.126234 37 H 3.978900 2.504255 4.076774 3.314025 1.088581 38 H 3.412467 2.512215 3.391445 4.047286 1.086289 39 H 5.017871 2.473970 3.317395 3.250670 1.088220 40 H 6.203111 7.434937 9.181810 7.528678 7.484221 41 H 6.973268 7.152715 8.932135 6.802950 7.350485 42 H 6.874569 7.522677 9.150962 7.379302 7.990471 16 17 18 19 20 16 C 0.000000 17 H 4.555170 0.000000 18 H 2.618564 2.417781 0.000000 19 H 2.588430 4.842106 4.114718 0.000000 20 H 4.540810 4.270822 4.840152 2.425078 0.000000 21 H 6.143356 3.373664 5.157423 4.882791 2.908426 22 H 7.996784 6.739858 8.037598 5.721038 3.503245 23 H 6.533158 5.807465 6.789576 4.200588 2.035236 24 H 7.780765 6.073522 7.549779 5.678032 3.333559 25 H 9.104987 6.616465 8.429944 7.340149 5.084003 26 H 9.133964 6.086875 8.158942 7.512935 5.141981 27 H 8.788377 5.587517 7.642409 7.454914 5.309525 28 H 7.213794 5.886280 7.026473 5.525019 3.877721 29 H 6.326225 4.448367 5.672874 5.192995 3.785822 30 H 5.482176 4.809619 5.538579 3.832630 2.551234 31 H 9.295507 4.978743 7.384907 8.630514 6.737220 32 H 9.269820 5.317149 7.680983 8.228466 6.099805 33 H 8.782735 4.977431 7.271366 7.713692 5.617311 34 H 7.919874 3.478943 5.668237 7.904226 6.597604 35 H 6.539715 2.538674 4.517465 6.486246 5.373429 36 H 6.473709 2.044228 4.069923 6.824284 5.939290 37 H 6.446669 2.762494 4.574250 6.358942 5.276126 38 H 7.641635 4.083523 6.069523 7.002941 5.410425 39 H 8.069326 3.908871 6.022789 7.881521 6.483348 40 H 1.079318 5.149236 3.302305 2.700207 4.775216 41 H 1.077656 4.522519 2.230262 3.623407 5.380988 42 H 1.079104 5.216167 3.397647 2.551179 4.692295 21 22 23 24 25 21 H 0.000000 22 H 4.079863 0.000000 23 H 3.279802 1.745430 0.000000 24 H 2.906617 1.748553 1.750540 0.000000 25 H 4.531966 2.839758 4.123678 3.471339 0.000000 26 H 3.625577 3.345428 4.237524 3.023217 1.747982 27 H 4.107203 4.122396 4.919774 4.230918 1.746473 28 H 4.826532 3.205003 3.747983 4.336202 2.826310 29 H 4.294581 4.330423 4.394685 4.908244 3.577634 30 H 4.213214 3.605330 3.269416 4.347727 4.101817 31 H 4.044141 6.726737 6.803000 5.730536 5.325296 32 H 3.790606 5.415009 5.843445 4.731572 3.650097 33 H 2.865234 5.322503 5.365959 4.125199 4.464461 34 H 4.114796 7.796657 7.336046 6.712124 6.916775 35 H 3.087103 7.115303 6.310928 5.923519 6.885618 36 H 4.093794 7.789528 7.112268 6.907998 7.128209 37 H 4.348697 6.594066 6.337903 6.399061 5.400636 38 H 4.312974 5.713163 5.913890 5.695728 3.940652 39 H 4.873180 7.160993 7.179967 6.820227 5.434087 40 H 6.695432 8.083214 6.721171 8.098804 9.169766 41 H 6.609898 8.836572 7.400317 8.529239 9.741899 42 H 6.392708 8.156615 6.575304 7.857816 9.551120 26 27 28 29 30 26 H 0.000000 27 H 1.758911 0.000000 28 H 4.106842 3.375691 0.000000 29 H 4.337296 3.214412 1.749516 0.000000 30 H 4.896009 4.328135 1.748270 1.754277 0.000000 31 H 3.894743 3.944098 6.799259 5.961467 6.951939 32 H 2.313107 2.321036 5.439588 4.903356 5.928067 33 H 2.834521 3.562981 6.080719 5.580249 6.192747 34 H 5.701586 5.501645 7.543124 6.293745 7.139148 35 H 5.743203 5.769395 7.155941 5.989997 6.421856 36 H 6.247490 5.759717 7.075152 5.608115 6.374299 37 H 5.233458 4.022253 4.797965 3.131118 4.443314 38 H 3.905285 2.428041 3.951945 2.654566 4.243623 39 H 4.970001 3.754751 5.666192 4.240736 5.725057 40 H 9.399807 8.937915 7.015522 6.207818 5.297103 41 H 9.681003 9.254841 7.924164 6.856068 6.233375 42 H 9.520475 9.355339 7.756788 7.032976 6.014169 31 32 33 34 35 31 H 0.000000 32 H 1.744958 0.000000 33 H 1.747882 1.754171 0.000000 34 H 2.485613 3.868353 3.380966 0.000000 35 H 3.518144 4.506173 3.566023 1.746527 0.000000 36 H 3.835976 4.758073 4.448149 1.738143 1.762132 37 H 4.450859 4.281707 4.913735 3.947656 4.150147 38 H 3.939416 3.162678 4.279365 4.473263 4.886871 39 H 3.375112 3.392329 4.354976 3.392560 4.292370 40 H 9.841991 9.666154 9.335307 8.600290 7.317387 41 H 9.433662 9.574270 9.092148 7.819907 6.504520 42 H 9.780484 9.772114 9.125850 8.429098 6.919483 36 37 38 39 40 36 H 0.000000 37 H 3.034932 0.000000 38 H 4.187844 1.753547 0.000000 39 H 3.215255 1.751129 1.750373 0.000000 40 H 7.119311 6.655477 7.783692 8.354884 0.000000 41 H 6.278486 6.508530 7.882040 8.091454 1.764714 42 H 7.091934 7.291285 8.405591 8.860260 1.774689 41 42 41 H 0.000000 42 H 1.762386 0.000000 Interatomic angles: C1-C2-N3=121.5648 C2-N3-C4=119.2728 N3-C4-C5=121.3558 C2-C1-C6=121.2656 C1-C6-C7=123.5353 C6-C7-Si8=110.2018 C7-Si8-C9=109.5422 C7-Si8-C10=114.8346 C9-Si8-C10=105.0452 C7-Si8-C11=109.0061 C9-Si8-C11=111.4682 C10-Si8-C11=106.915 C6-C7-Si12=116.9129 Si8-C7-Si12=112.2043 C7-Si12-C13=109.1668 C7-Si12-C14=111.6113 C13-Si12-C14=104.8256 C7-Si12-C15=109.8303 C13-Si12-C15=112.3119 C14-Si12-C15=109.0311 C2-N3-C16=121.1627 C4-N3-C16=119.5645 C2-C1-H17=117.5883 C6-C1-H17=121.1444 C1-C2-H18=121.4474 N3-C2-H18=116.9848 N3-C4-H19=116.7026 C5-C4-H19=121.9399 C4-C5-H20=117.8882 C6-C7-H21=105.391 Si8-C7-H21=104.9647 Si12-C7-H21=106.1363 Si8-C9-H22=108.9023 Si8-C9-H23=116.2294 H22-C9-H23=106.7878 Si8-C9-H24=110.4164 H22-C9-H24=106.8364 H23-C9-H24=107.2278 Si8-C10-H25=106.7758 Si8-C10-H26=112.9464 H25-C10-H26=107.0025 Si8-C10-H27=114.409 H25-C10-H27=106.9191 H26-C10-H27=108.3543 Si8-C11-H28=108.9149 Si8-C11-H29=111.4232 H28-C11-H29=107.0088 Si8-C11-H30=114.4045 H28-C11-H30=107.1026 H29-C11-H30=107.6526 Si12-C13-H31=108.5176 Si12-C13-H32=114.0588 H31-C13-H32=107.0856 Si12-C13-H33=112.1389 H31-C13-H33=106.855 H32-C13-H33=107.8312 Si12-C14-H34=108.4037 Si12-C14-H35=112.6903 H34-C14-H35=106.791 Si12-C14-H36=114.1988 H34-C14-H36=106.1131 H35-C14-H36=108.1902 Si12-C15-H37=112.0917 Si12-C15-H38=112.8217 H37-C15-H38=107.4674 Si12-C15-H39=109.8533 H37-C15-H39=107.1144 H38-C15-H39=107.211 N3-C16-H40=109.0071 N3-C16-H41=108.8076 H40-C16-H41=109.7988 N3-C16-H42=108.9798 H40-C16-H42=110.6145 H41-C16-H42=109.6001 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.613872 1.221384 0.033562 2 6 0 2.972252 1.213490 0.193711 3 7 0 3.693664 0.100882 0.006849 4 6 0 3.069152 -1.035572 -0.356696 5 6 0 1.719061 -1.079629 -0.523310 6 6 0 0.916093 0.057583 -0.308635 7 6 0 -0.585972 0.027729 -0.603036 8 14 0 -1.372474 -1.652642 0.048807 9 6 0 -1.172085 -2.996509 -1.265841 10 6 0 -3.219599 -1.578633 0.393597 11 6 0 -0.531001 -2.138137 1.666558 12 14 0 -1.619072 1.580485 -0.061023 13 6 0 -3.337454 1.479814 -0.829967 14 6 0 -0.873777 3.190935 -0.744428 15 6 0 -1.681617 1.681867 1.817939 16 6 0 5.177538 0.100344 0.192934 17 1 0 1.105673 2.142266 0.185813 18 1 0 3.506995 2.098511 0.464027 19 1 0 3.686966 -1.894181 -0.514199 20 1 0 1.285135 -2.001756 -0.831433 21 1 0 -0.667386 -0.026390 -1.694293 22 1 0 -1.652961 -3.907902 -0.914684 23 1 0 -0.152869 -3.261401 -1.529735 24 1 0 -1.678383 -2.706918 -2.185286 25 1 0 -3.510868 -2.562637 0.759434 26 1 0 -3.808603 -1.383963 -0.496561 27 1 0 -3.504858 -0.861634 1.155310 28 1 0 -1.057670 -2.987580 2.097072 29 1 0 -0.577090 -1.332133 2.395977 30 1 0 0.509519 -2.427713 1.561427 31 1 0 -3.737667 2.487643 -0.914485 32 1 0 -4.046739 0.903692 -0.250819 33 1 0 -3.313054 1.064442 -1.836057 34 1 0 -1.684668 3.888650 -0.939877 35 1 0 -0.350956 3.044446 -1.687464 36 1 0 -0.199510 3.696667 -0.057501 37 1 0 -0.690972 1.793741 2.255104 38 1 0 -2.141654 0.808771 2.271913 39 1 0 -2.265576 2.548310 2.122066 40 1 0 5.426003 -0.527666 1.034834 41 1 0 5.504406 1.109773 0.381486 42 1 0 5.644010 -0.269003 -0.707316 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5673368 0.3053772 0.2295383 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1423.4370006150 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65828888 A.U. after 10 cycles Convg = 0.6141D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000528619 -0.008074313 -0.000545103 2 6 -0.000001981 0.000009170 -0.000010532 3 7 0.000019556 -0.000012421 -0.000003380 4 6 0.000000713 -0.000000673 0.000003865 5 6 -0.000014597 -0.000098030 -0.000018760 6 6 0.000220138 0.015101533 0.000992880 7 6 0.001206462 -0.011990956 -0.000912465 8 14 0.000005254 -0.000105054 0.000159612 9 6 -0.000018840 0.000002923 -0.000085767 10 6 0.000034674 0.000041348 -0.000028016 11 6 -0.000005663 0.000040369 0.000020136 12 14 -0.000934541 0.005033492 0.000264301 13 6 -0.000017424 0.000032703 0.000011785 14 6 0.000031713 0.000046398 -0.000020155 15 6 -0.000117867 0.000022409 0.000001843 16 6 -0.000006156 0.000010853 0.000002475 17 1 -0.000014434 -0.000008614 -0.000009268 18 1 -0.000000901 -0.000001468 0.000001949 19 1 -0.000001164 -0.000002090 -0.000000452 20 1 -0.000007796 -0.000021089 -0.000009458 21 1 0.000120424 -0.000032526 0.000009842 22 1 0.000004245 0.000008821 -0.000015832 23 1 0.000011092 -0.000049143 0.000017357 24 1 -0.000023781 0.000021150 0.000024088 25 1 0.000022495 0.000028325 -0.000008046 26 1 0.000012240 -0.000021092 0.000012668 27 1 0.000003298 -0.000009243 0.000011489 28 1 0.000010588 0.000015306 -0.000001996 29 1 0.000021685 -0.000006223 -0.000013448 30 1 0.000012950 0.000022368 0.000030000 31 1 0.000007831 0.000015040 -0.000007690 32 1 0.000011841 -0.000023093 -0.000003717 33 1 -0.000014962 -0.000005150 0.000016265 34 1 0.000019287 0.000011302 -0.000001906 35 1 -0.000006178 -0.000014986 0.000029546 36 1 -0.000014625 -0.000005073 0.000006333 37 1 0.000026507 -0.000003316 0.000018505 38 1 -0.000046040 0.000054819 0.000015727 39 1 -0.000023832 -0.000031214 0.000044537 40 1 0.000003710 -0.000001573 0.000002264 41 1 -0.000000498 -0.000001042 0.000001353 42 1 -0.000006806 0.000000051 -0.000002829 ------------------------------------------------------------------- Cartesian Forces: Max 0.015101533 RMS 0.001925874 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000034( 1) 3 N 2 -0.000024( 2) 1 -0.000178( 42) 4 C 3 -0.000009( 3) 2 -0.000167( 43) 1 -0.000573( 82) 0 5 C 4 0.000028( 4) 3 -0.000088( 44) 2 -0.000259( 83) 0 6 C 1 0.000022( 5) 2 -0.000135( 45) 3 -0.000562( 84) 0 7 C 6 -0.000051( 6) 1 0.000039( 46) 2 -0.000255( 85) 0 8 Si 7 0.000030( 7) 6 -0.000463( 47) 1 -0.000559( 86) 0 9 C 8 -0.000033( 8) 7 0.000052( 48) 6 -0.000082( 87) 0 10 C 8 -0.000007( 9) 7 0.000171( 49) 6 0.000201( 88) 0 11 C 8 -0.000039( 10) 7 -0.000007( 50) 6 -0.000285( 89) 0 12 Si 7 0.000008( 11) 6 -0.000492( 51) 1 0.017911( 90) 0 13 C 12 -0.000012( 12) 7 -0.000037( 52) 6 -0.000083( 91) 0 14 C 12 0.000005( 13) 7 -0.000145( 53) 6 0.000040( 92) 0 15 C 12 0.000012( 14) 7 0.000211( 54) 6 0.000496( 93) 0 16 C 3 0.000003( 15) 2 -0.000026( 55) 1 -0.000016( 94) 0 17 H 1 0.000017( 16) 2 0.000003( 56) 3 -0.000016( 95) 0 18 H 2 0.000002( 17) 1 0.000002( 57) 6 0.000003( 96) 0 19 H 4 -0.000001( 18) 3 -0.000001( 58) 2 0.000004( 97) 0 20 H 5 -0.000003( 19) 4 0.000025( 59) 3 0.000037( 98) 0 21 H 7 0.000001( 20) 6 -0.000016( 60) 1 0.000249( 99) 0 22 H 9 0.000004( 21) 8 0.000014( 61) 7 0.000033( 100) 0 23 H 9 0.000005( 22) 8 -0.000040( 62) 7 0.000091( 101) 0 24 H 9 0.000006( 23) 8 -0.000024( 63) 7 0.000073( 102) 0 25 H 10 0.000004( 24) 8 -0.000008( 64) 7 -0.000072( 103) 0 26 H 10 -0.000024( 25) 8 0.000004( 65) 7 0.000024( 104) 0 27 H 10 0.000000( 26) 8 -0.000020( 66) 7 -0.000022( 105) 0 28 H 11 -0.000002( 27) 8 -0.000028( 67) 7 0.000025( 106) 0 29 H 11 -0.000017( 28) 8 0.000011( 68) 7 0.000038( 107) 0 30 H 11 0.000035( 29) 8 -0.000037( 69) 7 -0.000002( 108) 0 31 H 13 0.000000( 30) 12 0.000027( 70) 7 0.000025( 109) 0 32 H 13 0.000023( 31) 12 -0.000024( 71) 7 -0.000006( 110) 0 33 H 13 -0.000014( 32) 12 -0.000030( 72) 7 -0.000019( 111) 0 34 H 14 -0.000007( 33) 12 -0.000012( 73) 7 -0.000040( 112) 0 35 H 14 -0.000004( 34) 12 0.000016( 74) 7 -0.000062( 113) 0 36 H 14 0.000015( 35) 12 0.000008( 75) 7 -0.000011( 114) 0 37 H 15 0.000014( 36) 12 -0.000018( 76) 7 -0.000054( 115) 0 38 H 15 -0.000072( 37) 12 -0.000022( 77) 7 -0.000017( 116) 0 39 H 15 0.000002( 38) 12 0.000087( 78) 7 -0.000081( 117) 0 40 H 16 0.000004( 39) 3 0.000002( 79) 2 0.000005( 118) 0 41 H 16 0.000001( 40) 3 0.000002( 80) 2 0.000002( 119) 0 42 H 16 -0.000005( 41) 3 -0.000003( 81) 2 0.000011( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.017910754 RMS 0.001640750 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 79 out of a maximum of 130 on scan point 19 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 61 62 63 65 64 66 67 68 69 70 71 72 73 74 75 77 76 79 78 Trust test=-2.43D+00 RLast= 1.05D-01 DXMaxT set to 5.08D-02 Eigenvalues --- 0.00052 0.00107 0.00334 0.00423 0.00617 Eigenvalues --- 0.00736 0.01603 0.03268 0.03659 0.04196 Eigenvalues --- 0.06018 0.07515 0.07826 0.07917 0.08012 Eigenvalues --- 0.08243 0.08287 0.08375 0.08476 0.08952 Eigenvalues --- 0.09049 0.09333 0.09597 0.09705 0.10078 Eigenvalues --- 0.10623 0.11837 0.13179 0.14102 0.15913 Eigenvalues --- 0.17178 0.17804 0.18317 0.18502 0.18755 Eigenvalues --- 0.18959 0.19596 0.19837 0.20035 0.20187 Eigenvalues --- 0.20673 0.21776 0.22057 0.22699 0.23265 Eigenvalues --- 0.23566 0.24508 0.26901 0.28438 0.29512 Eigenvalues --- 0.30032 0.30210 0.30378 0.30753 0.31231 Eigenvalues --- 0.31718 0.31762 0.31993 0.32504 0.32687 Eigenvalues --- 0.33141 0.33332 0.33396 0.33727 0.33933 Eigenvalues --- 0.34152 0.34268 0.34739 0.35118 0.35181 Eigenvalues --- 0.35661 0.36405 0.36620 0.37434 0.37622 Eigenvalues --- 0.38181 0.38388 0.38414 0.38427 0.38465 Eigenvalues --- 0.38499 0.38527 0.38552 0.38626 0.38641 Eigenvalues --- 0.38697 0.38852 0.39140 0.39289 0.39390 Eigenvalues --- 0.39561 0.40021 0.40228 0.40625 0.40823 Eigenvalues --- 0.41175 0.41255 0.41307 0.41324 0.41612 Eigenvalues --- 0.43239 0.44652 0.46590 0.47276 0.49134 Eigenvalues --- 0.51376 0.51790 0.54028 0.56296 0.58123 Eigenvalues --- 0.61627 0.68889 0.74379 0.79368 0.83993 Eigenvalues --- 1.16358 2.15487 3.50417 24.157711000.00000 RFO step: Lambda=-3.93326880D-06. Quartic linear search produced a step of -0.86400. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.58479 -0.00003 0.00005 0.00003 0.00008 2.58487 r2 2.53057 -0.00002 -0.00007 -0.00006 -0.00013 2.53045 r3 2.54497 -0.00001 0.00009 0.00001 0.00010 2.54507 r4 2.57200 0.00003 -0.00007 -0.00001 -0.00008 2.57193 r5 2.64456 0.00002 -0.00008 0.00004 -0.00004 2.64452 r6 2.89305 -0.00005 -0.00013 0.00017 0.00004 2.89309 r7 3.71615 0.00003 0.00008 -0.00011 -0.00002 3.71613 r8 3.57275 -0.00003 -0.00004 0.00006 0.00002 3.57277 r9 3.55360 -0.00001 -0.00012 0.00003 -0.00009 3.55352 r10 3.56598 -0.00004 -0.00009 -0.00009 -0.00018 3.56580 r11 3.67022 0.00001 -0.00033 0.00015 -0.00018 3.67004 r12 3.56265 -0.00001 0.00050 -0.00042 0.00008 3.56272 r13 3.59349 0.00000 -0.00010 0.00033 0.00023 3.59372 r14 3.55785 0.00001 0.00001 0.00000 0.00001 3.55787 r15 2.82608 0.00000 0.00002 0.00001 0.00003 2.82611 r16 2.00833 0.00002 -0.00001 0.00006 0.00004 2.00838 r17 2.01969 0.00000 -0.00002 -0.00001 -0.00002 2.01967 r18 2.02096 0.00000 0.00002 0.00001 0.00004 2.02099 r19 2.01196 0.00000 0.00004 -0.00003 0.00001 2.01197 r20 2.07043 0.00000 -0.00003 0.00001 -0.00002 2.07042 r21 2.05728 0.00000 -0.00002 0.00000 -0.00003 2.05725 r22 2.05156 0.00001 0.00008 -0.00001 0.00007 2.05163 r23 2.05762 0.00001 -0.00001 0.00000 -0.00001 2.05760 r24 2.05879 0.00000 0.00001 -0.00003 -0.00001 2.05878 r25 2.05033 -0.00002 -0.00006 0.00006 -0.00001 2.05033 r26 2.04900 0.00000 -0.00002 0.00002 0.00000 2.04900 r27 2.05648 0.00000 0.00000 0.00002 0.00001 2.05650 r28 2.05609 -0.00002 0.00000 0.00001 0.00001 2.05610 r29 2.05067 0.00004 0.00005 -0.00003 0.00002 2.05068 r30 2.05540 0.00000 -0.00018 0.00013 -0.00006 2.05535 r31 2.04441 0.00002 0.00033 -0.00023 0.00011 2.04452 r32 2.05741 -0.00001 -0.00011 0.00007 -0.00004 2.05737 r33 2.05499 -0.00001 -0.00001 -0.00007 -0.00008 2.05491 r34 2.05635 0.00000 0.00004 -0.00007 -0.00002 2.05632 r35 2.05474 0.00002 -0.00007 0.00020 0.00013 2.05487 r36 2.05712 0.00001 -0.00003 0.00001 -0.00002 2.05710 r37 2.05279 -0.00007 0.00004 -0.00001 0.00004 2.05282 r38 2.05644 0.00000 -0.00001 -0.00001 -0.00001 2.05642 r39 2.03962 0.00000 -0.00012 -0.00004 -0.00016 2.03946 r40 2.03647 0.00000 -0.00003 -0.00002 -0.00004 2.03643 r41 2.03921 0.00000 0.00014 0.00006 0.00019 2.03940 a1 2.12171 -0.00018 0.00001 0.00001 0.00002 2.12173 a2 2.08170 -0.00017 0.00003 -0.00001 0.00002 2.08172 a3 2.11806 -0.00009 -0.00004 0.00001 -0.00003 2.11803 a4 2.11648 -0.00013 -0.00004 0.00002 -0.00003 2.11646 a5 2.15610 0.00004 0.00027 -0.00006 0.00021 2.15631 a6 1.92338 -0.00046 -0.00037 0.00028 -0.00009 1.92330 a7 1.91187 0.00005 -0.00022 0.00020 -0.00002 1.91185 a8 2.00424 0.00017 -0.00001 -0.00036 -0.00037 2.00387 a9 1.90252 -0.00001 -0.00033 0.00047 0.00015 1.90266 a10 2.04052 -0.00049 -0.00031 -0.00064 -0.00095 2.03956 a11 1.90532 -0.00004 -0.00044 0.00100 0.00056 1.90588 a12 1.94798 -0.00015 -0.00061 -0.00100 -0.00162 1.94637 a13 1.91690 0.00021 0.00001 0.00015 0.00016 1.91706 a14 2.11469 -0.00003 0.00031 0.00017 0.00048 2.11516 a15 2.05230 0.00000 -0.00001 -0.00009 -0.00010 2.05220 a16 2.11966 0.00000 -0.00004 -0.00005 -0.00009 2.11957 a17 2.03684 0.00000 -0.00006 -0.00002 -0.00008 2.03676 a18 2.05754 0.00002 0.00010 -0.00002 0.00008 2.05761 a19 1.83942 -0.00002 0.00005 0.00002 0.00007 1.83949 a20 1.90070 0.00001 0.00019 -0.00047 -0.00029 1.90042 a21 2.02859 -0.00004 -0.00073 0.00015 -0.00058 2.02801 a22 1.92713 -0.00002 0.00039 0.00044 0.00083 1.92796 a23 1.86359 -0.00001 -0.00001 0.00010 0.00008 1.86367 a24 1.97129 0.00000 0.00022 -0.00005 0.00017 1.97145 a25 1.99681 -0.00002 -0.00014 -0.00015 -0.00029 1.99653 a26 1.90092 -0.00003 0.00000 0.00003 0.00004 1.90096 a27 1.94470 0.00001 0.00015 -0.00026 -0.00011 1.94459 a28 1.99674 -0.00004 -0.00022 0.00020 -0.00001 1.99672 a29 1.89399 0.00003 0.00127 -0.00092 0.00035 1.89434 a30 1.99070 -0.00002 -0.00209 0.00146 -0.00063 1.99008 a31 1.95719 -0.00003 0.00098 -0.00069 0.00028 1.95748 a32 1.89200 -0.00001 0.00002 0.00064 0.00066 1.89266 a33 1.96682 0.00002 -0.00048 0.00075 0.00027 1.96708 a34 1.99315 0.00001 0.00071 -0.00165 -0.00094 1.99220 a35 1.95637 -0.00002 0.00029 0.00014 0.00043 1.95680 a36 1.96911 -0.00002 -0.00072 0.00009 -0.00063 1.96848 a37 1.91730 0.00009 0.00047 -0.00023 0.00023 1.91753 a38 1.90253 0.00000 -0.00017 -0.00005 -0.00021 1.90232 a39 1.89905 0.00000 -0.00002 -0.00002 -0.00005 1.89900 a40 1.90206 0.00000 0.00019 0.00006 0.00024 1.90230 d1 0.00840 -0.00057 0.00016 0.00001 0.00017 0.00858 d2 -0.01297 -0.00026 -0.00018 -0.00003 -0.00021 -0.01318 d3 0.02143 -0.00056 -0.00026 0.00005 -0.00020 0.02123 d4 3.22429 -0.00026 -0.00044 -0.00009 -0.00053 3.22377 d6 4.79381 -0.00008 -0.00067 0.00099 0.00032 4.79412 d7 2.73623 0.00020 -0.00062 0.00110 0.00048 2.73671 d8 0.64357 -0.00028 -0.00129 0.00136 0.00008 0.64365 d10 2.93968 -0.00008 0.00494 -0.00169 0.00324 2.94292 d11 0.92541 0.00004 0.00398 -0.00136 0.00262 0.92804 d12 5.09597 0.00050 0.00493 -0.00151 0.00341 5.09938 d13 3.14850 -0.00002 -0.00415 -0.00153 -0.00568 3.14281 d14 3.15493 -0.00002 -0.00023 -0.00019 -0.00042 3.15451 d15 3.15180 0.00000 0.00004 0.00005 0.00009 3.15189 d16 3.12038 0.00000 -0.00011 0.00007 -0.00004 3.12034 d17 3.11958 0.00004 0.00021 0.00020 0.00040 3.11998 d18 8.07357 0.00025 0.00052 -0.00038 0.00013 8.07370 d19 3.18895 0.00003 0.00389 0.00934 0.01323 3.20218 d20 1.08408 0.00009 0.00425 0.01012 0.01438 1.09845 d21 5.23114 0.00007 0.00428 0.00934 0.01362 5.24476 d22 3.15761 -0.00007 -0.00208 -0.00015 -0.00222 3.15538 d23 1.10962 0.00002 -0.00218 -0.00022 -0.00240 1.10723 d24 5.21837 -0.00002 -0.00208 -0.00020 -0.00229 5.21608 d25 3.00511 0.00003 0.00127 0.00348 0.00475 3.00986 d26 0.94886 0.00004 0.00114 0.00362 0.00477 0.95362 d27 5.09587 0.00000 0.00113 0.00368 0.00482 5.10069 d28 3.58105 0.00003 0.02005 -0.01442 0.00563 3.58667 d29 1.49947 -0.00001 0.02033 -0.01462 0.00571 1.50518 d30 5.63705 -0.00002 0.02161 -0.01555 0.00606 5.64311 d31 2.57259 -0.00004 0.00459 -0.01248 -0.00789 2.56470 d32 0.51351 -0.00006 0.00467 -0.01323 -0.00857 0.50495 d33 4.63290 -0.00001 0.00489 -0.01274 -0.00786 4.62505 d34 1.07141 -0.00005 -0.00414 -0.00074 -0.00488 1.06653 d35 -1.04888 -0.00002 -0.00386 -0.00085 -0.00472 -1.05360 d36 3.14768 -0.00008 -0.00369 -0.00073 -0.00442 3.14326 d37 -4.29215 0.00001 0.04680 0.01830 0.06510 -4.22705 d38 -0.09849 0.00000 0.04805 0.01880 0.06685 -0.03164 d39 -2.18353 0.00001 0.04695 0.01840 0.06535 -2.11818 d5 10.04139 -0.00056 -0.00029 0.00002 -0.00027 10.04112 d9 6.02139 0.01791 0.00000 0.00000 0.00000 6.02139 Item Value Threshold Converged? Maximum Force 0.000573 0.002500 YES RMS Force 0.000138 0.001667 YES Maximum Displacement 0.066850 0.010000 NO RMS Displacement 0.010826 0.006667 NO Predicted change in Energy=-1.282137D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.367854( 1) 3 3 N 2 1.339055( 2) 1 121.566( 42) 4 4 C 3 1.346794( 3) 2 119.274( 43) 1 0.491( 82) 0 5 5 C 4 1.361006( 4) 3 121.354( 44) 2 -0.755( 83) 0 6 6 C 1 1.399419( 5) 2 121.264( 45) 3 1.216( 84) 0 7 7 C 6 1.530957( 6) 1 123.547( 46) 2 184.708( 85) 0 8 8 Si 7 1.966491( 7) 6 110.197( 47) 1 575.314( 86) 0 9 9 C 8 1.890628( 8) 7 109.541( 48) 6 274.683( 87) 0 10 10 C 8 1.880441( 9) 7 114.813( 49) 6 156.802( 88) 0 11 11 C 8 1.886938( 10) 7 109.015( 50) 6 36.878( 89) 0 12 12 Si 7 1.942101( 11) 6 116.858( 51) 1 345.000( 90) 0 13 13 C 12 1.885313( 12) 7 109.199( 52) 6 168.617( 91) 0 14 14 C 12 1.901713( 13) 7 111.519( 53) 6 53.173( 92) 0 15 15 C 12 1.882741( 14) 7 109.840( 54) 6 292.173( 93) 0 16 16 C 3 1.495512( 15) 2 121.190( 55) 1 180.070( 94) 0 17 17 H 1 1.062788( 16) 2 117.582( 56) 3 180.740( 95) 0 18 18 H 2 1.068764( 17) 1 121.442( 57) 6 180.590( 96) 0 19 19 H 4 1.069463( 18) 3 116.698( 58) 2 178.782( 97) 0 20 20 H 5 1.064689( 19) 4 117.893( 59) 3 178.762( 98) 0 21 21 H 7 1.095617( 20) 6 105.395( 60) 1 462.589( 99) 0 22 22 H 9 1.088650( 21) 8 108.886( 61) 7 183.471(100) 0 23 23 H 9 1.085674( 22) 8 116.196( 62) 7 62.937(101) 0 24 24 H 9 1.088837( 23) 8 110.464( 63) 7 300.503(102) 0 25 25 H 10 1.089460( 24) 8 106.781( 64) 7 180.790(103) 0 26 26 H 10 1.084986( 25) 8 112.956( 65) 7 63.439(104) 0 27 27 H 10 1.084284( 26) 8 114.392( 66) 7 298.859(105) 0 28 28 H 11 1.088252( 27) 8 108.917( 67) 7 172.452(106) 0 29 29 H 11 1.088039( 28) 8 111.417( 68) 7 54.639(107) 0 30 30 H 11 1.085176( 29) 8 114.404( 69) 7 292.248(108) 0 31 31 H 13 1.087644( 30) 12 108.538( 70) 7 205.501(109) 0 32 32 H 13 1.081914( 31) 12 114.023( 71) 7 86.241(110) 0 33 33 H 13 1.088715( 32) 12 112.155( 72) 7 323.327(111) 0 34 34 H 14 1.087411( 33) 12 108.441( 73) 7 146.947(112) 0 35 35 H 14 1.088159( 34) 12 112.706( 74) 7 28.931(113) 0 36 36 H 14 1.087392( 35) 12 114.145( 75) 7 264.996(114) 0 37 37 H 15 1.088572( 36) 12 112.116( 76) 7 61.108(115) 0 38 38 H 15 1.086308( 37) 12 112.785( 77) 7 -60.367(116) 0 39 39 H 15 1.088212( 38) 12 109.867( 78) 7 180.096(117) 0 40 40 H 16 1.079236( 39) 3 108.995( 79) 2 -242.192(118) 0 41 41 H 16 1.077632( 40) 3 108.805( 80) 2 -1.813(119) 0 42 42 H 16 1.079205( 41) 3 108.994( 81) 2 -121.363(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.367854 3 7 0 1.140923 0.000000 2.068826 4 6 0 2.317003 0.010075 1.412635 5 6 0 2.369205 0.004932 0.052641 6 6 0 1.195934 -0.025388 -0.726273 7 6 0 1.261371 0.077978 -2.252334 8 14 0 2.723933 -1.038426 -2.946338 9 6 0 4.343271 -0.064070 -2.892970 10 6 0 2.530600 -1.566233 -4.740801 11 6 0 2.833887 -2.616622 -1.917872 12 14 0 -0.398336 -0.197839 -3.222416 13 6 0 -0.158198 0.315692 -5.020477 14 6 0 -1.782455 0.932660 -2.572262 15 6 0 -0.943447 -1.992494 -3.058763 16 6 0 1.131102 -0.001562 3.564305 17 1 0 -0.941919 0.012167 -0.492095 18 1 0 -0.911779 0.009961 1.925362 19 1 0 3.201948 0.029965 2.012826 20 1 0 3.328118 0.033789 -0.409110 21 1 0 1.569063 1.108563 -2.461127 22 1 0 5.132972 -0.668507 -3.335899 23 1 0 4.691389 0.233423 -1.908591 24 1 0 4.263402 0.840252 -3.494127 25 1 0 3.395418 -2.183322 -4.982076 26 1 0 2.535660 -0.729110 -5.431014 27 1 0 1.649548 -2.166488 -4.938572 28 1 0 3.550312 -3.291297 -2.382459 29 1 0 1.879417 -3.138024 -1.886994 30 1 0 3.158109 -2.462716 -0.893763 31 1 0 -1.125326 0.594705 -5.432525 32 1 0 0.242900 -0.465904 -5.651956 33 1 0 0.488673 1.186174 -5.115968 34 1 0 -2.428739 1.199068 -3.405212 35 1 0 -1.403570 1.864672 -2.157668 36 1 0 -2.424775 0.466845 -1.828715 37 1 0 -1.128840 -2.271688 -2.023066 38 1 0 -0.215015 -2.691652 -3.459549 39 1 0 -1.872536 -2.147933 -3.603592 40 1 0 1.605415 -0.904251 3.917759 41 1 0 0.109222 0.029698 3.905003 42 1 0 1.659327 0.869753 3.919935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367854 0.000000 3 N 2.362572 1.339055 0.000000 4 C 2.713696 2.317458 1.346794 0.000000 5 C 2.369795 2.709786 2.360869 1.361006 0.000000 6 C 1.399419 2.411694 2.795756 2.415157 1.408613 7 C 2.582662 3.834436 4.323542 3.814574 2.558426 8 Si 4.144761 5.206764 5.360608 4.501732 3.195043 9 C 5.218945 6.084631 5.905807 4.759149 3.546593 10 C 5.597519 6.795049 7.124277 6.355718 5.046949 11 C 4.307652 5.066915 5.060297 4.273053 3.312310 12 Si 3.252964 4.611766 5.514136 5.375871 4.292597 13 C 5.032879 6.398082 7.214264 6.899635 5.676342 14 C 3.265506 4.423970 5.563784 5.791039 4.998707 15 C 3.770432 4.945206 5.882755 5.885085 4.964293 16 C 3.739474 2.470586 1.495512 2.456864 3.723537 17 H 1.062788 2.084891 3.301015 3.774729 3.355642 18 H 2.130366 1.068764 2.057734 3.269239 3.777825 19 H 3.782174 3.266398 2.062003 1.069463 2.129886 20 H 3.353339 3.772945 3.305319 2.083668 1.064689 21 H 3.122182 4.283920 4.683236 4.095379 2.859591 22 H 6.158127 6.994255 6.752364 5.562260 4.424267 23 H 5.070142 5.727016 5.336679 4.088782 3.048144 24 H 5.575979 6.520849 6.434466 5.343592 4.106739 25 H 6.412241 7.524451 7.717828 6.845897 5.584796 26 H 6.037970 7.292858 7.663191 6.886926 5.535070 27 H 5.639519 6.869184 7.352279 6.746908 5.490463 28 H 5.395689 6.123904 6.037527 5.179078 4.264956 29 H 4.115842 4.896268 5.103047 4.581437 3.725621 30 H 4.103345 4.599297 4.348672 3.484484 2.758140 31 H 5.579638 6.918467 7.858743 7.684247 6.530438 32 H 5.676326 7.039446 7.786784 7.378138 6.106168 33 H 5.274366 6.609520 7.311204 6.881036 5.625500 34 H 4.351093 5.488051 6.644197 6.866399 6.033488 35 H 3.178449 4.228039 5.273964 5.479896 4.751624 36 H 3.072731 4.039249 5.303110 5.761897 5.170600 37 H 3.244633 4.234759 5.201536 5.374414 4.661317 38 H 4.388587 5.531278 6.296546 6.119528 5.126912 39 H 4.594114 5.730208 6.772805 6.882716 5.999603 40 H 4.329418 3.145956 2.109970 2.760071 4.043405 41 H 3.906643 2.539673 2.106379 3.329652 4.466411 42 H 4.344620 3.165905 2.109933 2.730959 4.025892 6 7 8 9 10 6 C 0.000000 7 C 1.530957 0.000000 8 Si 2.879187 1.966491 0.000000 9 C 3.821231 3.150985 1.890628 0.000000 10 C 4.502441 3.241426 1.880441 2.992784 0.000000 11 C 3.288965 3.137760 1.886938 3.121631 3.027248 12 Si 2.966844 1.942101 3.245207 4.754920 3.571647 13 C 4.515551 3.119984 3.800312 4.993369 3.293857 14 C 3.632676 3.177689 4.932813 6.214567 5.435942 15 C 3.726522 3.130240 3.791116 5.629894 3.883292 16 C 4.291134 5.818642 6.782380 7.212374 8.566306 17 H 2.150969 2.820861 4.534923 5.805450 5.709750 18 H 3.387458 4.709602 6.168548 7.130032 7.666296 19 H 3.395559 4.686122 5.095416 5.037688 6.972090 20 H 2.156456 2.769634 2.819966 2.685083 4.686113 21 H 2.105895 1.095617 2.485703 3.042661 3.643625 22 H 4.766972 4.089089 2.468211 1.088650 3.090632 23 H 3.699063 3.450703 2.562303 1.085674 3.991138 24 H 4.221340 3.336961 2.489873 1.088837 3.216827 25 H 5.254167 4.137527 2.430208 3.123143 1.089460 26 H 4.942133 3.518410 2.510924 3.186127 1.084986 27 H 4.746951 3.521957 2.528997 3.982562 1.084284 28 H 4.353413 4.075315 2.465013 3.362202 3.094743 29 H 3.391597 3.295167 2.498746 4.065927 3.322466 30 H 3.133489 3.449414 2.535779 3.339902 3.999644 31 H 5.284087 4.009606 4.864673 6.065384 4.302782 32 H 5.036337 3.590337 3.715330 4.958480 2.697128 33 H 4.608419 3.166316 3.827862 4.621987 3.447602 34 H 4.670575 4.025281 5.636221 6.907825 5.833159 35 H 3.518329 3.209851 5.107471 6.106300 5.824207 36 H 3.816701 3.730729 5.479427 6.871751 6.096671 37 H 3.483118 3.359554 4.149365 5.964421 4.612511 38 H 4.070692 3.362726 3.410859 5.291802 3.232116 39 H 4.711653 4.074549 4.773942 6.594220 4.584674 40 H 4.744165 6.257251 6.955926 7.388355 8.732975 41 H 4.757383 6.264390 7.410700 8.009270 9.119211 42 H 4.754288 6.235558 7.205570 7.381820 9.038889 11 12 13 14 15 11 C 0.000000 12 Si 4.242595 0.000000 13 C 5.213175 1.885313 0.000000 14 C 5.859713 1.901713 3.002102 0.000000 15 C 3.994925 1.882741 3.129322 3.081743 0.000000 16 C 6.308113 6.959690 8.686854 6.857043 7.220291 17 H 4.816647 2.791816 4.605713 2.425057 3.256755 18 H 5.974898 5.177492 6.993285 4.673122 5.371437 19 H 4.752924 6.357806 7.799973 6.832435 6.855338 20 H 3.089547 4.674912 5.787796 5.621846 5.419664 21 H 3.971387 2.481311 3.187844 3.357970 4.035645 22 H 3.330427 5.552457 5.639409 7.139328 6.225160 23 H 3.401933 5.274222 5.762733 6.545230 6.166764 24 H 4.059319 4.783645 4.706959 6.116434 5.943507 25 H 3.145220 4.629376 4.344506 6.505914 4.749874 26 H 3.999226 3.710591 2.918394 5.438755 4.396351 27 H 3.275654 3.318825 3.071786 5.194495 3.207425 28 H 1.088252 5.085944 5.807112 6.805603 4.726325 29 H 1.088039 3.951734 5.089081 5.518094 3.264023 30 H 1.085176 4.816699 5.978897 6.225360 4.661663 31 H 6.191993 2.457890 1.087644 2.954173 3.515882 32 H 5.028140 2.526997 1.081914 3.942405 3.234586 33 H 5.494461 2.507552 1.088715 3.419463 4.048084 34 H 6.668352 2.471296 2.923148 1.087411 3.537257 35 H 6.172159 2.529454 3.485107 1.088159 3.987658 36 H 6.096659 2.547678 3.917596 1.087392 3.123411 37 H 3.979102 2.504582 4.076905 3.316124 1.088572 38 H 3.417338 2.511761 3.388781 4.047194 1.086308 39 H 5.021130 2.474152 3.319031 3.249893 1.088212 40 H 6.204510 7.449572 9.191879 7.547998 7.506852 41 H 6.952172 7.149090 8.934064 6.807991 7.327442 42 H 6.900319 7.509121 9.140096 7.348363 7.979293 16 17 18 19 20 16 C 0.000000 17 H 4.555435 0.000000 18 H 2.619089 2.417646 0.000000 19 H 2.587757 4.842167 4.114705 0.000000 20 H 4.540502 4.270899 4.840150 2.425223 0.000000 21 H 6.142477 3.374049 5.157789 4.883231 2.908641 22 H 8.004537 6.742021 8.042401 5.729361 3.509532 23 H 6.533258 5.812880 6.792983 4.199684 2.036371 24 H 7.767974 6.065748 7.539413 5.666549 3.323021 25 H 9.106472 6.617598 8.430607 7.339259 5.082532 26 H 9.133339 6.085719 8.157655 7.512050 5.140965 27 H 8.789461 5.588685 7.642704 7.453610 5.307998 28 H 7.213802 5.887826 7.026086 5.520025 3.872941 29 H 6.333565 4.453020 5.677557 5.195560 3.787252 30 H 5.480914 4.805894 5.534039 3.829314 2.548790 31 H 9.294620 4.978036 7.384174 8.630034 6.736653 32 H 9.270598 5.315686 7.679550 8.231084 6.103745 33 H 8.784678 4.980470 7.274962 7.714816 5.616489 34 H 7.917585 3.479314 5.668348 7.901050 6.593627 35 H 6.530571 2.533580 4.511423 6.478423 5.366420 36 H 6.476753 2.047473 4.073204 6.827028 5.941262 37 H 6.440460 2.755868 4.565427 6.351516 5.271106 38 H 7.640886 4.079805 6.064772 7.002123 5.411746 39 H 8.062723 3.900448 6.012395 7.876407 6.481623 40 H 1.079236 5.174509 3.337917 2.655268 4.750728 41 H 1.077632 4.521026 2.227512 3.625643 5.382646 42 H 1.079205 5.193067 3.365731 2.592680 4.714269 21 22 23 24 25 21 H 0.000000 22 H 4.077334 0.000000 23 H 3.289390 1.745188 0.000000 24 H 2.898024 1.748583 1.750810 0.000000 25 H 4.530702 2.832606 4.119041 3.479855 0.000000 26 H 3.623752 3.337545 4.240412 3.033072 1.747988 27 H 4.107332 4.116644 4.918654 4.237824 1.746494 28 H 4.826003 3.208253 3.735004 4.337511 2.830125 29 H 4.296447 4.333990 4.390252 4.908457 3.576206 30 H 4.211382 3.617084 3.263432 4.346627 4.104714 31 H 4.043883 6.719958 6.810492 5.732022 5.325173 32 H 3.797242 5.414607 5.855842 4.746231 3.651936 33 H 2.867306 5.308296 5.371948 4.122938 4.452033 34 H 4.108761 7.789231 7.339521 6.702344 6.917216 35 H 3.082261 7.108559 6.314391 5.911864 6.884317 36 H 4.094202 7.789748 7.120439 6.902517 7.130338 37 H 4.347031 6.595757 6.337488 6.397224 5.406705 38 H 4.315254 5.719210 5.918980 5.703662 3.951166 39 H 4.873869 7.165020 7.185332 6.825758 5.445440 40 H 6.689016 8.069374 6.690582 8.065001 9.167726 41 H 6.619872 8.840601 7.405109 8.524162 9.730196 42 H 6.386167 8.190213 6.600761 7.858142 9.569801 26 27 28 29 30 26 H 0.000000 27 H 1.758906 0.000000 28 H 4.109501 3.378137 0.000000 29 H 4.335158 3.210740 1.749534 0.000000 30 H 4.896885 4.327123 1.748309 1.754310 0.000000 31 H 3.892982 3.945643 6.801875 5.960918 6.949533 32 H 2.318370 2.319388 5.441638 4.898301 5.926728 33 H 2.820944 3.552386 6.073997 5.573072 6.186057 34 H 5.697983 5.505505 7.547083 6.298855 7.136450 35 H 5.741083 5.771067 7.153705 5.989845 6.413475 36 H 6.246021 5.762444 7.080390 5.614672 6.373779 37 H 5.236623 4.028732 4.802419 3.133475 4.437313 38 H 3.912091 2.437191 3.961992 2.656844 4.244247 39 H 4.978426 3.766642 5.675009 4.243128 5.722731 40 H 9.396573 8.945937 7.012372 6.225751 5.290597 41 H 9.675981 9.241464 7.899512 6.834859 6.207737 42 H 9.527044 9.364401 7.785264 7.059118 6.043459 31 32 33 34 35 31 H 0.000000 32 H 1.745017 0.000000 33 H 1.747866 1.754152 0.000000 34 H 2.484781 3.867512 3.382033 0.000000 35 H 3.523482 4.511375 3.576658 1.746531 0.000000 36 H 3.833062 4.754333 4.451027 1.738249 1.762098 37 H 4.454283 4.279180 4.913166 3.955530 4.147659 38 H 3.939726 3.157577 4.275094 4.476743 4.885453 39 H 3.380146 3.391179 4.356473 3.398696 4.290877 40 H 9.855538 9.676159 9.339444 8.621152 7.323369 41 H 9.435718 9.570735 9.102710 7.826105 6.512422 42 H 9.762093 9.767873 9.116913 8.395149 6.878114 36 37 38 39 40 36 H 0.000000 37 H 3.035916 0.000000 38 H 4.185542 1.753548 0.000000 39 H 3.208149 1.751132 1.750359 0.000000 40 H 7.151524 6.681275 7.805987 8.379356 0.000000 41 H 6.283929 6.478516 7.857958 8.065261 1.763808 42 H 7.063229 7.277485 8.405566 8.842168 1.774824 41 42 41 H 0.000000 42 H 1.763162 0.000000 Interatomic angles: C1-C2-N3=121.5662 C2-N3-C4=119.2737 N3-C4-C5=121.3542 C2-C1-C6=121.264 C1-C6-C7=123.5472 C6-C7-Si8=110.1968 C7-Si8-C9=109.541 C7-Si8-C10=114.8131 C9-Si8-C10=105.0493 C7-Si8-C11=109.0145 C9-Si8-C11=111.4533 C10-Si8-C11=106.9393 C6-C7-Si12=116.8584 Si8-C7-Si12=112.2525 C7-Si12-C13=109.1989 C7-Si12-C14=111.5186 C13-Si12-C14=104.8826 C7-Si12-C15=109.8396 C13-Si12-C15=112.2977 C14-Si12-C15=109.0386 C2-N3-C16=121.1899 C4-N3-C16=119.5351 C2-C1-H17=117.5823 C6-C1-H17=121.152 C1-C2-H18=121.4422 N3-C2-H18=116.9888 N3-C4-H19=116.6978 C5-C4-H19=121.9462 C4-C5-H20=117.8926 C6-C7-H21=105.3952 Si8-C7-H21=104.9448 Si12-C7-H21=106.1649 Si8-C9-H22=108.8859 Si8-C9-H23=116.1963 H22-C9-H23=106.7648 Si8-C9-H24=110.4638 H22-C9-H24=106.8405 H23-C9-H24=107.2496 Si8-C10-H25=106.7806 Si8-C10-H26=112.9559 H25-C10-H26=107.0038 Si8-C10-H27=114.3925 H25-C10-H27=106.9213 H26-C10-H27=108.3539 Si8-C11-H28=108.9171 Si8-C11-H29=111.4171 H28-C11-H29=107.0096 Si8-C11-H30=114.4037 H28-C11-H30=107.105 H29-C11-H30=107.6546 Si12-C13-H31=108.5377 Si12-C13-H32=114.0229 H31-C13-H32=107.0889 Si12-C13-H33=112.1551 H31-C13-H33=106.8572 H32-C13-H33=107.827 Si12-C14-H34=108.4415 Si12-C14-H35=112.7056 H34-C14-H35=106.7951 Si12-C14-H36=114.1448 H34-C14-H36=106.1204 H35-C14-H36=108.1831 Si12-C15-H37=112.1163 Si12-C15-H38=112.7854 H37-C15-H38=107.4668 Si12-C15-H39=109.8666 H37-C15-H39=107.1159 H38-C15-H39=107.2089 N3-C16-H40=108.9949 N3-C16-H41=108.8048 H40-C16-H41=109.723 N3-C16-H42=108.9937 H40-C16-H42=110.6257 H41-C16-H42=109.6658 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.613383 1.221058 0.033799 2 6 0 2.971697 1.212600 0.194843 3 7 0 3.692671 0.099583 0.009213 4 6 0 3.067880 -1.036828 -0.354185 5 6 0 1.717913 -1.080359 -0.521610 6 6 0 0.915323 0.057419 -0.308300 7 6 0 -0.586691 0.027659 -0.603080 8 14 0 -1.373296 -1.652716 0.048596 9 6 0 -1.172084 -2.996710 -1.265812 10 6 0 -3.220615 -1.578294 0.392011 11 6 0 -0.532455 -2.138322 1.666529 12 14 0 -1.618171 1.581380 -0.061085 13 6 0 -3.338956 1.480322 -0.824689 14 6 0 -0.871766 3.189125 -0.749960 15 6 0 -1.675481 1.686599 1.817840 16 6 0 5.177325 0.099512 0.189097 17 1 0 1.105582 2.142275 0.185509 18 1 0 3.506581 2.097517 0.465170 19 1 0 3.685495 -1.895783 -0.510707 20 1 0 1.283645 -2.002511 -0.829195 21 1 0 -0.667912 -0.026865 -1.694321 22 1 0 -1.664728 -3.903982 -0.920389 23 1 0 -0.152509 -3.270879 -1.518766 24 1 0 -1.666016 -2.701992 -2.190333 25 1 0 -3.512836 -2.562794 0.755727 26 1 0 -3.808914 -1.381411 -0.498121 27 1 0 -3.505772 -0.862555 1.154950 28 1 0 -1.056341 -2.990829 2.094392 29 1 0 -0.583025 -1.334047 2.397564 30 1 0 0.509416 -2.423398 1.562405 31 1 0 -3.736902 2.488506 -0.915092 32 1 0 -4.047837 0.910033 -0.239202 33 1 0 -3.318814 1.057725 -1.827837 34 1 0 -1.682140 3.885160 -0.953166 35 1 0 -0.343814 3.038306 -1.689434 36 1 0 -0.201387 3.698780 -0.062019 37 1 0 -0.683399 1.794469 2.252727 38 1 0 -2.138586 0.816252 2.274014 39 1 0 -2.254787 2.556125 2.122037 40 1 0 5.434075 -0.576587 0.990171 41 1 0 5.496976 1.097785 0.439227 42 1 0 5.642949 -0.210385 -0.733856 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5672809 0.3054829 0.2295672 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1423.4879849742 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65829434 A.U. after 10 cycles Convg = 0.5729D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000517603 -0.008045788 -0.000564490 2 6 -0.000002817 -0.000017542 0.000002114 3 7 0.000011914 0.000020745 -0.000002400 4 6 0.000001981 -0.000001544 -0.000002536 5 6 -0.000008891 -0.000035572 0.000005455 6 6 0.000222209 0.015058380 0.001001799 7 6 0.001257760 -0.012071718 -0.000858143 8 14 -0.000013256 -0.000087698 0.000115787 9 6 -0.000012207 0.000007065 -0.000047195 10 6 0.000028175 0.000026055 -0.000013839 11 6 0.000011256 0.000007094 0.000002759 12 14 -0.000970120 0.005122090 0.000281459 13 6 -0.000014654 0.000024110 0.000013886 14 6 0.000016749 0.000036768 -0.000023552 15 6 -0.000064270 0.000018776 -0.000007179 16 6 -0.000004231 -0.000000576 0.000001832 17 1 -0.000010532 -0.000013953 -0.000007915 18 1 -0.000000393 -0.000000229 0.000002090 19 1 -0.000000686 -0.000002508 -0.000000139 20 1 -0.000003037 -0.000011581 0.000000833 21 1 0.000079728 -0.000018251 0.000003025 22 1 0.000002600 0.000006398 -0.000010713 23 1 0.000003641 -0.000025312 0.000016367 24 1 -0.000014953 0.000013958 0.000017359 25 1 0.000015223 0.000016978 -0.000005248 26 1 0.000006401 -0.000020568 0.000013071 27 1 -0.000016115 -0.000020469 0.000011106 28 1 0.000005283 0.000007610 -0.000005356 29 1 0.000021791 -0.000001609 -0.000008772 30 1 0.000005864 0.000001967 0.000006136 31 1 -0.000004669 0.000007658 -0.000001117 32 1 0.000007562 -0.000011148 -0.000002657 33 1 -0.000017516 -0.000004184 0.000014230 34 1 0.000008279 0.000010444 -0.000005315 35 1 -0.000008269 -0.000007840 0.000012029 36 1 -0.000004219 0.000003973 0.000000056 37 1 0.000031259 0.000002978 0.000011547 38 1 -0.000028931 0.000022507 0.000006500 39 1 -0.000017701 -0.000015780 0.000027615 40 1 -0.000005837 -0.000005018 0.000000078 41 1 0.000000648 0.000005797 0.000000789 42 1 0.000002581 -0.000002462 -0.000001360 ------------------------------------------------------------------- Cartesian Forces: Max 0.015058380 RMS 0.001928242 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000007( 1) 3 N 2 -0.000003( 2) 1 -0.000005( 42) 4 C 3 -0.000011( 3) 2 -0.000036( 43) 1 -0.000239( 82) 0 5 C 4 -0.000007( 4) 3 -0.000033( 44) 2 -0.000102( 83) 0 6 C 1 0.000018( 5) 2 0.000020( 45) 3 -0.000221( 84) 0 7 C 6 -0.000021( 6) 1 -0.000047( 46) 2 -0.000093( 85) 0 8 Si 7 0.000039( 7) 6 -0.000287( 47) 1 -0.000248( 86) 0 9 C 8 -0.000018( 8) 7 -0.000036( 48) 6 -0.000024( 87) 0 10 C 8 -0.000009( 9) 7 0.000108( 49) 6 0.000016( 88) 0 11 C 8 -0.000013( 10) 7 0.000151( 50) 6 -0.000104( 89) 0 12 Si 7 0.000008( 11) 6 -0.000257( 51) 1 0.017825( 90) 0 13 C 12 -0.000022( 12) 7 0.000047( 52) 6 -0.000119( 91) 0 14 C 12 0.000011( 13) 7 -0.000040( 53) 6 0.000134( 92) 0 15 C 12 -0.000001( 14) 7 0.000097( 54) 6 0.000254( 93) 0 16 C 3 0.000001( 15) 2 -0.000018( 55) 1 -0.000012( 94) 0 17 H 1 0.000013( 16) 2 0.000004( 56) 3 -0.000025( 95) 0 18 H 2 0.000001( 17) 1 0.000003( 57) 6 0.000000( 96) 0 19 H 4 -0.000001( 18) 3 -0.000001( 58) 2 0.000005( 97) 0 20 H 5 -0.000003( 19) 4 0.000002( 59) 3 0.000020( 98) 0 21 H 7 0.000005( 20) 6 -0.000004( 60) 1 0.000163( 99) 0 22 H 9 0.000003( 21) 8 0.000009( 61) 7 0.000023( 100) 0 23 H 9 0.000009( 22) 8 -0.000031( 62) 7 0.000046( 101) 0 24 H 9 0.000003( 23) 8 -0.000014( 63) 7 0.000050( 102) 0 25 H 10 0.000004( 24) 8 -0.000005( 64) 7 -0.000045( 103) 0 26 H 10 -0.000024( 25) 8 0.000005( 65) 7 0.000013( 104) 0 27 H 10 0.000022( 26) 8 -0.000028( 66) 7 -0.000020( 105) 0 28 H 11 0.000001( 27) 8 -0.000020( 67) 7 0.000008( 106) 0 29 H 11 -0.000019( 28) 8 0.000010( 68) 7 0.000026( 107) 0 30 H 11 0.000008( 29) 8 -0.000003( 69) 7 -0.000007( 108) 0 31 H 13 0.000007( 30) 12 0.000001( 70) 7 0.000012( 109) 0 32 H 13 0.000012( 31) 12 -0.000010( 71) 7 -0.000006( 110) 0 33 H 13 -0.000015( 32) 12 -0.000025( 72) 7 -0.000024( 111) 0 34 H 14 0.000002( 33) 12 -0.000005( 73) 7 -0.000027( 112) 0 35 H 14 -0.000005( 34) 12 0.000017( 74) 7 -0.000026( 113) 0 36 H 14 0.000001( 35) 12 0.000012( 75) 7 -0.000002( 114) 0 37 H 15 0.000005( 36) 12 -0.000028( 76) 7 -0.000057( 115) 0 38 H 15 -0.000036( 37) 12 0.000003( 77) 7 -0.000015( 116) 0 39 H 15 0.000004( 38) 12 0.000047( 78) 7 -0.000055( 117) 0 40 H 16 0.000002( 39) 3 -0.000001( 79) 2 -0.000014( 118) 0 41 H 16 0.000000( 40) 3 0.000002( 80) 2 -0.000011( 119) 0 42 H 16 -0.000001( 41) 3 -0.000002( 81) 2 -0.000007( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.017824840 RMS 0.001628602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 80 out of a maximum of 130 on scan point 19 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 62 63 65 64 66 67 68 69 70 71 72 73 74 75 77 76 79 78 80 Trust test= 2.11D+00 RLast= 4.71D-02 DXMaxT set to 7.19D-02 Eigenvalues --- 0.00038 0.00086 0.00337 0.00407 0.00615 Eigenvalues --- 0.00735 0.01599 0.03268 0.03658 0.04196 Eigenvalues --- 0.06010 0.07514 0.07827 0.07919 0.08017 Eigenvalues --- 0.08243 0.08287 0.08375 0.08475 0.08958 Eigenvalues --- 0.09048 0.09334 0.09602 0.09704 0.10080 Eigenvalues --- 0.10625 0.11837 0.13179 0.14104 0.15913 Eigenvalues --- 0.17180 0.17804 0.18317 0.18502 0.18755 Eigenvalues --- 0.18959 0.19596 0.19837 0.20035 0.20188 Eigenvalues --- 0.20673 0.21776 0.22057 0.22699 0.23265 Eigenvalues --- 0.23566 0.24508 0.26901 0.28438 0.29512 Eigenvalues --- 0.30032 0.30210 0.30378 0.30753 0.31230 Eigenvalues --- 0.31718 0.31762 0.31993 0.32505 0.32689 Eigenvalues --- 0.33141 0.33332 0.33397 0.33727 0.33934 Eigenvalues --- 0.34152 0.34268 0.34739 0.35118 0.35182 Eigenvalues --- 0.35662 0.36405 0.36620 0.37435 0.37622 Eigenvalues --- 0.38182 0.38388 0.38414 0.38427 0.38465 Eigenvalues --- 0.38499 0.38527 0.38552 0.38626 0.38641 Eigenvalues --- 0.38698 0.38852 0.39139 0.39289 0.39391 Eigenvalues --- 0.39562 0.40021 0.40228 0.40625 0.40823 Eigenvalues --- 0.41176 0.41255 0.41308 0.41325 0.41612 Eigenvalues --- 0.43238 0.44659 0.46602 0.47276 0.49134 Eigenvalues --- 0.51377 0.51790 0.54028 0.56296 0.58122 Eigenvalues --- 0.61627 0.68886 0.74382 0.79364 0.83996 Eigenvalues --- 1.16365 2.15491 3.50418 24.157721000.00000 RFO step: Lambda=-2.98000354D-06. Quartic linear search produced a step of 0.40653. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.58487 0.00001 0.00001 0.00002 0.00003 2.58490 r2 2.53045 0.00000 -0.00002 -0.00001 -0.00003 2.53042 r3 2.54507 -0.00001 0.00000 0.00000 0.00000 2.54508 r4 2.57193 -0.00001 0.00000 -0.00001 0.00000 2.57192 r5 2.64452 0.00002 0.00002 0.00001 0.00003 2.64455 r6 2.89309 -0.00002 0.00008 0.00007 0.00015 2.89324 r7 3.71613 0.00004 -0.00005 0.00029 0.00024 3.71637 r8 3.57277 -0.00002 0.00003 0.00008 0.00011 3.57288 r9 3.55352 -0.00001 0.00002 -0.00012 -0.00010 3.55342 r10 3.56580 -0.00001 -0.00003 -0.00007 -0.00010 3.56570 r11 3.67004 0.00001 0.00008 -0.00030 -0.00022 3.66982 r12 3.56272 -0.00002 -0.00020 -0.00022 -0.00042 3.56230 r13 3.59372 0.00001 0.00014 0.00016 0.00030 3.59402 r14 3.55787 0.00000 0.00000 -0.00008 -0.00008 3.55779 r15 2.82611 0.00000 0.00000 0.00001 0.00001 2.82612 r16 2.00838 0.00001 0.00002 0.00000 0.00002 2.00840 r17 2.01967 0.00000 0.00000 0.00000 0.00000 2.01967 r18 2.02099 0.00000 0.00000 0.00000 0.00001 2.02100 r19 2.01197 0.00000 -0.00002 0.00003 0.00001 2.01198 r20 2.07042 0.00000 0.00001 -0.00007 -0.00006 2.07035 r21 2.05725 0.00000 0.00000 -0.00002 -0.00002 2.05723 r22 2.05163 0.00001 -0.00001 0.00008 0.00007 2.05170 r23 2.05760 0.00000 0.00000 -0.00002 -0.00002 2.05759 r24 2.05878 0.00000 -0.00001 0.00002 0.00001 2.05879 r25 2.05033 -0.00002 0.00003 -0.00005 -0.00002 2.05030 r26 2.04900 0.00002 0.00001 0.00005 0.00006 2.04906 r27 2.05650 0.00000 0.00001 0.00000 0.00001 2.05650 r28 2.05610 -0.00002 0.00000 -0.00004 -0.00003 2.05606 r29 2.05068 0.00001 -0.00002 0.00007 0.00005 2.05073 r30 2.05535 0.00001 0.00006 0.00004 0.00010 2.05545 r31 2.04452 0.00001 -0.00011 -0.00010 -0.00022 2.04430 r32 2.05737 -0.00002 0.00004 0.00009 0.00012 2.05750 r33 2.05491 0.00000 -0.00003 0.00001 -0.00002 2.05489 r34 2.05632 -0.00001 -0.00003 -0.00002 -0.00005 2.05627 r35 2.05487 0.00000 0.00009 0.00002 0.00010 2.05498 r36 2.05710 0.00000 0.00001 0.00002 0.00003 2.05713 r37 2.05282 -0.00004 0.00000 -0.00004 -0.00004 2.05278 r38 2.05642 0.00000 0.00000 -0.00001 -0.00001 2.05641 r39 2.03946 0.00000 -0.00001 -0.00006 -0.00007 2.03939 r40 2.03643 0.00000 -0.00001 -0.00001 -0.00001 2.03642 r41 2.03940 0.00000 0.00001 0.00007 0.00008 2.03949 a1 2.12173 0.00000 0.00000 0.00002 0.00002 2.12175 a2 2.08172 -0.00004 -0.00001 0.00001 0.00000 2.08172 a3 2.11803 -0.00003 0.00001 -0.00003 -0.00002 2.11801 a4 2.11646 0.00002 0.00001 -0.00002 -0.00001 2.11644 a5 2.15631 -0.00005 -0.00004 0.00025 0.00020 2.15651 a6 1.92330 -0.00029 0.00014 -0.00087 -0.00074 1.92256 a7 1.91185 -0.00004 0.00010 0.00009 0.00019 1.91204 a8 2.00387 0.00011 -0.00015 0.00061 0.00046 2.00433 a9 1.90266 0.00015 0.00021 -0.00061 -0.00039 1.90227 a10 2.03956 -0.00026 -0.00024 -0.00021 -0.00045 2.03912 a11 1.90588 0.00005 0.00044 0.00022 0.00066 1.90654 a12 1.94637 -0.00004 -0.00037 -0.00079 -0.00116 1.94521 a13 1.91706 0.00010 0.00006 0.00057 0.00063 1.91770 a14 2.11516 -0.00002 0.00005 0.00001 0.00006 2.11522 a15 2.05220 0.00000 -0.00004 -0.00006 -0.00009 2.05211 a16 2.11957 0.00000 -0.00002 -0.00001 -0.00003 2.11954 a17 2.03676 0.00000 -0.00001 -0.00001 -0.00001 2.03675 a18 2.05761 0.00000 -0.00002 0.00000 -0.00002 2.05760 a19 1.83949 0.00000 0.00001 0.00013 0.00014 1.83963 a20 1.90042 0.00001 -0.00020 -0.00005 -0.00026 1.90016 a21 2.02801 -0.00003 0.00011 -0.00076 -0.00065 2.02736 a22 1.92796 -0.00001 0.00015 0.00064 0.00079 1.92875 a23 1.86367 -0.00001 0.00004 -0.00022 -0.00018 1.86350 a24 1.97145 0.00000 -0.00003 -0.00049 -0.00052 1.97093 a25 1.99653 -0.00003 -0.00005 0.00046 0.00041 1.99693 a26 1.90096 -0.00002 0.00001 0.00002 0.00003 1.90100 a27 1.94459 0.00001 -0.00011 0.00032 0.00020 1.94480 a28 1.99672 0.00000 0.00010 -0.00040 -0.00030 1.99642 a29 1.89434 0.00000 -0.00046 0.00006 -0.00040 1.89394 a30 1.99008 -0.00001 0.00073 0.00084 0.00157 1.99164 a31 1.95748 -0.00003 -0.00035 -0.00107 -0.00141 1.95607 a32 1.89266 0.00000 0.00026 0.00008 0.00034 1.89300 a33 1.96708 0.00002 0.00034 -0.00018 0.00016 1.96724 a34 1.99220 0.00001 -0.00072 0.00022 -0.00050 1.99170 a35 1.95680 -0.00003 0.00004 -0.00031 -0.00027 1.95653 a36 1.96848 0.00000 0.00008 -0.00038 -0.00030 1.96817 a37 1.91753 0.00005 -0.00013 0.00069 0.00057 1.91810 a38 1.90232 0.00000 -0.00001 -0.00010 -0.00011 1.90221 a39 1.89900 0.00000 -0.00001 0.00000 -0.00001 1.89899 a40 1.90230 0.00000 0.00001 0.00009 0.00010 1.90240 d1 0.00858 -0.00024 -0.00001 -0.00015 -0.00016 0.00842 d2 -0.01318 -0.00010 0.00000 0.00002 0.00002 -0.01315 d3 0.02123 -0.00022 0.00004 -0.00025 -0.00022 0.02101 d4 3.22377 -0.00009 -0.00001 -0.00026 -0.00027 3.22350 d6 4.79412 -0.00002 0.00044 0.00083 0.00128 4.79540 d7 2.73671 0.00002 0.00049 0.00093 0.00142 2.73813 d8 0.64365 -0.00010 0.00064 -0.00010 0.00054 0.64418 d10 2.94292 -0.00012 -0.00100 -0.00011 -0.00112 2.94181 d11 0.92804 0.00013 -0.00081 0.00142 0.00061 0.92865 d12 5.09938 0.00025 -0.00093 0.00156 0.00063 5.10001 d13 3.14281 -0.00001 -0.00036 -0.00251 -0.00286 3.13995 d14 3.15451 -0.00003 -0.00006 -0.00029 -0.00035 3.15416 d15 3.15189 0.00000 0.00002 0.00000 0.00001 3.15191 d16 3.12034 0.00000 0.00004 0.00008 0.00011 3.12045 d17 3.11998 0.00002 0.00007 0.00022 0.00029 3.12027 d18 8.07370 0.00016 -0.00019 0.00071 0.00052 8.07422 d19 3.20218 0.00002 0.00355 0.00933 0.01288 3.21506 d20 1.09845 0.00005 0.00384 0.01015 0.01399 1.11245 d21 5.24476 0.00005 0.00352 0.00976 0.01329 5.25805 d22 3.15538 -0.00005 0.00007 0.00124 0.00132 3.15670 d23 1.10723 0.00001 0.00005 0.00194 0.00199 1.10922 d24 5.21608 -0.00002 0.00005 0.00167 0.00173 5.21781 d25 3.00986 0.00001 0.00133 0.00367 0.00500 3.01486 d26 0.95362 0.00003 0.00140 0.00338 0.00478 0.95841 d27 5.10069 -0.00001 0.00142 0.00343 0.00486 5.10554 d28 3.58667 0.00001 -0.00715 -0.00702 -0.01416 3.57251 d29 1.50518 -0.00001 -0.00724 -0.00765 -0.01489 1.49029 d30 5.64311 -0.00002 -0.00770 -0.00777 -0.01547 5.62764 d31 2.56470 -0.00003 -0.00537 0.00071 -0.00466 2.56004 d32 0.50495 -0.00003 -0.00568 0.00079 -0.00488 0.50006 d33 4.62505 0.00000 -0.00549 0.00101 -0.00448 4.62056 d34 1.06653 -0.00006 -0.00003 -0.00742 -0.00745 1.05908 d35 -1.05360 -0.00002 -0.00010 -0.00688 -0.00698 -1.06059 d36 3.14326 -0.00005 -0.00006 -0.00707 -0.00713 3.13613 d37 -4.22705 -0.00001 0.00444 0.02314 0.02758 -4.19947 d38 -0.03164 -0.00001 0.00457 0.02382 0.02839 -0.00325 d39 -2.11818 -0.00001 0.00447 0.02321 0.02769 -2.09050 d5 10.04112 -0.00025 0.00003 0.00025 0.00028 10.04140 d9 6.02139 0.01782 0.00000 0.00000 0.00000 6.02139 Item Value Threshold Converged? Maximum Force 0.000287 0.002500 YES RMS Force 0.000068 0.001667 YES Maximum Displacement 0.028387 0.010000 NO RMS Displacement 0.005672 0.006667 YES Predicted change in Energy=-1.476417D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.367870( 1) 3 3 N 2 1.339041( 2) 1 121.567( 42) 4 4 C 3 1.346796( 3) 2 119.274( 43) 1 0.482( 82) 0 5 5 C 4 1.361004( 4) 3 121.353( 44) 2 -0.754( 83) 0 6 6 C 1 1.399437( 5) 2 121.263( 45) 3 1.204( 84) 0 7 7 C 6 1.531036( 6) 1 123.559( 46) 2 184.693( 85) 0 8 8 Si 7 1.966618( 7) 6 110.155( 47) 1 575.330( 86) 0 9 9 C 8 1.890685( 8) 7 109.552( 48) 6 274.756( 87) 0 10 10 C 8 1.880386( 9) 7 114.840( 49) 6 156.883( 88) 0 11 11 C 8 1.886887( 10) 7 108.992( 50) 6 36.909( 89) 0 12 12 Si 7 1.941987( 11) 6 116.833( 51) 1 345.000( 90) 0 13 13 C 12 1.885089( 12) 7 109.237( 52) 6 168.553( 91) 0 14 14 C 12 1.901874( 13) 7 111.452( 53) 6 53.207( 92) 0 15 15 C 12 1.882699( 14) 7 109.876( 54) 6 292.209( 93) 0 16 16 C 3 1.495519( 15) 2 121.193( 55) 1 179.906( 94) 0 17 17 H 1 1.062799( 16) 2 117.577( 56) 3 180.720( 95) 0 18 18 H 2 1.068763( 17) 1 121.441( 57) 6 180.591( 96) 0 19 19 H 4 1.069467( 18) 3 116.697( 58) 2 178.789( 97) 0 20 20 H 5 1.064695( 19) 4 117.892( 59) 3 178.778( 98) 0 21 21 H 7 1.095584( 20) 6 105.403( 60) 1 462.619( 99) 0 22 22 H 9 1.088639( 21) 8 108.871( 61) 7 184.210(100) 0 23 23 H 9 1.085713( 22) 8 116.159( 62) 7 63.738(101) 0 24 24 H 9 1.088828( 23) 8 110.509( 63) 7 301.264(102) 0 25 25 H 10 1.089464( 24) 8 106.770( 64) 7 180.866(103) 0 26 26 H 10 1.084972( 25) 8 112.926( 65) 7 63.554(104) 0 27 27 H 10 1.084316( 26) 8 114.416( 66) 7 298.958(105) 0 28 28 H 11 1.088255( 27) 8 108.919( 67) 7 172.739(106) 0 29 29 H 11 1.088022( 28) 8 111.429( 68) 7 54.913(107) 0 30 30 H 11 1.085202( 29) 8 114.387( 69) 7 292.526(108) 0 31 31 H 13 1.087698( 30) 12 108.515( 70) 7 204.690(109) 0 32 32 H 13 1.081798( 31) 12 114.113( 71) 7 85.387(110) 0 33 33 H 13 1.088780( 32) 12 112.074( 72) 7 322.440(111) 0 34 34 H 14 1.087401( 33) 12 108.461( 73) 7 146.680(112) 0 35 35 H 14 1.088131( 34) 12 112.715( 74) 7 28.652(113) 0 36 36 H 14 1.087446( 35) 12 114.116( 75) 7 264.739(114) 0 37 37 H 15 1.088586( 36) 12 112.101( 76) 7 60.681(115) 0 38 38 H 15 1.086286( 37) 12 112.768( 77) 7 -60.767(116) 0 39 39 H 15 1.088207( 38) 12 109.899( 78) 7 179.687(117) 0 40 40 H 16 1.079199( 39) 3 108.989( 79) 2 -240.612(118) 0 41 41 H 16 1.077625( 40) 3 108.804( 80) 2 -0.186(119) 0 42 42 H 16 1.079250( 41) 3 108.999( 81) 2 -119.777(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.367870 3 7 0 1.140896 0.000000 2.068860 4 6 0 2.316993 0.009891 1.412692 5 6 0 2.369196 0.004590 0.052700 6 6 0 1.195965 -0.025131 -0.726265 7 6 0 1.261693 0.077893 -2.252416 8 14 0 2.724880 -1.039059 -2.944575 9 6 0 4.344798 -0.065697 -2.888683 10 6 0 2.534858 -1.566531 -4.739434 11 6 0 2.832867 -2.616700 -1.915142 12 14 0 -0.398034 -0.198833 -3.221973 13 6 0 -0.160268 0.315676 -5.019836 14 6 0 -1.780855 0.933082 -2.571053 15 6 0 -0.943979 -1.993103 -3.057362 16 6 0 1.131131 0.002102 3.564346 17 1 0 -0.941979 0.011842 -0.492013 18 1 0 -0.911796 0.009753 1.925354 19 1 0 3.201923 0.029682 2.012916 20 1 0 3.328135 0.033035 -0.409038 21 1 0 1.569593 1.108319 -2.461523 22 1 0 5.131818 -0.665482 -3.342545 23 1 0 4.698128 0.219384 -1.902447 24 1 0 4.262734 0.845755 -3.478654 25 1 0 3.399303 -2.184997 -4.978529 26 1 0 2.543612 -0.729119 -5.429238 27 1 0 1.653173 -2.165064 -4.939761 28 1 0 3.553341 -3.289873 -2.375633 29 1 0 1.879487 -3.140316 -1.888999 30 1 0 3.151338 -2.461488 -0.889398 31 1 0 -1.130408 0.579929 -5.434667 32 1 0 0.254560 -0.459468 -5.650198 33 1 0 0.473243 1.196251 -5.113079 34 1 0 -2.425213 1.203542 -3.404177 35 1 0 -1.400744 1.862966 -2.152888 36 1 0 -2.425231 0.466204 -1.829876 37 1 0 -1.122266 -2.273506 -2.020730 38 1 0 -0.218803 -2.692181 -3.464090 39 1 0 -1.876909 -2.147294 -3.595937 40 1 0 1.628828 -0.886984 3.920005 41 1 0 0.108785 0.006774 3.905024 42 1 0 1.636366 0.887887 3.917763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367870 0.000000 3 N 2.362589 1.339041 0.000000 4 C 2.713716 2.317448 1.346796 0.000000 5 C 2.369786 2.709757 2.360856 1.361004 0.000000 6 C 1.399437 2.411714 2.795780 2.415174 1.408595 7 C 2.582889 3.834633 4.323666 3.814616 2.558417 8 Si 4.144290 5.205939 5.359401 4.500271 3.193645 9 C 5.217861 6.082748 5.903095 4.755999 3.543963 10 C 5.598371 6.795490 7.123904 6.354622 5.045831 11 C 4.305813 5.064625 5.057880 4.270782 3.310371 12 Si 3.252550 4.611359 5.513688 5.375413 4.292136 13 C 5.032305 6.397510 7.214034 6.899836 5.676758 14 C 3.263801 4.422353 5.562019 5.789202 4.996909 15 C 3.769751 4.944314 5.881949 5.884498 4.963909 16 C 3.739522 2.470621 1.495519 2.456816 3.723502 17 H 1.062799 2.084857 3.300996 3.774759 3.355688 18 H 2.130365 1.068763 2.057725 3.269236 3.777799 19 H 3.782198 3.266385 2.061999 1.069467 2.129908 20 H 3.353340 3.772927 3.305312 2.083661 1.064695 21 H 3.122673 4.284419 4.683644 4.095692 2.859877 22 H 6.160441 6.997602 6.756747 5.567014 4.428179 23 H 5.073445 5.728483 5.336039 4.087033 3.048387 24 H 5.566618 6.509609 6.421533 5.330088 4.094326 25 H 6.412115 7.523713 7.716236 6.843729 5.582891 26 H 6.039719 7.293988 7.662943 6.885455 5.533570 27 H 5.641074 6.870713 7.353278 6.747202 5.490424 28 H 5.393805 6.120729 6.032966 5.173819 4.260574 29 H 4.118540 4.899108 5.106050 4.584362 3.728330 30 H 4.096448 4.591853 4.341900 3.479004 2.753332 31 H 5.581196 6.920163 7.861174 7.687382 6.533716 32 H 5.674562 7.037699 7.783352 7.372811 6.100007 33 H 5.272433 6.607396 7.311431 6.884224 5.630272 34 H 4.349551 5.486584 6.642272 6.864076 6.031073 35 H 3.172956 4.222377 5.268181 5.474378 4.746643 36 H 3.073685 4.040380 5.304220 5.762912 5.171432 37 H 3.242169 4.232130 5.197641 5.369431 4.656087 38 H 4.392680 5.535662 6.301600 6.124905 5.132069 39 H 4.589599 5.724774 6.768156 6.879580 5.997713 40 H 4.336619 3.154871 2.109871 2.750377 4.037214 41 H 3.906545 2.539494 2.106371 3.329852 4.466527 42 H 4.337615 3.157212 2.110042 2.740349 4.031869 6 7 8 9 10 6 C 0.000000 7 C 1.531036 0.000000 8 Si 2.878633 1.966618 0.000000 9 C 3.820058 3.151347 1.890685 0.000000 10 C 4.502674 3.241965 1.880386 2.992267 0.000000 11 C 3.287720 3.137384 1.886887 3.121111 3.027918 12 Si 2.966406 1.941987 3.245848 4.756392 3.574233 13 C 4.515559 3.120437 3.803433 4.998288 3.299247 14 C 3.630822 3.176472 4.932597 6.214666 5.438320 15 C 3.726431 3.130807 3.792552 5.631564 3.887626 16 C 4.291187 5.818721 6.781600 7.209288 8.566435 17 H 2.151057 2.821268 4.534899 5.805174 5.711413 18 H 3.387470 4.709826 6.167789 7.128283 7.667039 19 H 3.395583 4.686136 5.093770 5.033977 6.970444 20 H 2.156425 2.769519 2.818199 2.681788 4.684039 21 H 2.106045 1.095584 2.485812 3.043442 3.643547 22 H 4.769267 4.088870 2.468054 1.088639 3.083405 23 H 3.702477 3.457106 2.561916 1.085713 3.989702 24 H 4.211789 3.331594 2.490534 1.088828 3.224010 25 H 5.253710 4.137842 2.430018 3.122956 1.089464 26 H 4.942642 3.519486 2.510473 3.184151 1.084972 27 H 4.747831 3.522206 2.529271 3.982350 1.084316 28 H 4.351572 4.075376 2.464996 3.359306 3.097543 29 H 3.394632 3.297062 2.498842 4.065760 3.321339 30 H 3.128247 3.446307 2.535532 3.340853 4.000471 31 H 5.286507 4.012594 4.866717 6.072623 4.304047 32 H 5.031899 3.584411 3.709287 4.950866 2.693481 33 H 4.610666 3.171083 3.843031 4.639977 3.467395 34 H 4.668381 4.023296 5.635952 6.907225 5.835968 35 H 3.513269 3.207017 5.105809 6.105111 5.825858 36 H 3.817385 3.731318 5.480148 6.872938 6.099182 37 H 3.479228 3.356489 4.144621 5.959577 4.611478 38 H 4.075587 3.366502 3.415843 5.296789 3.236702 39 H 4.709686 4.075209 4.777962 6.598703 4.594405 40 H 4.745312 6.258159 6.953194 7.376261 8.733187 41 H 4.757291 6.264848 7.406398 8.006467 9.115249 42 H 4.753373 6.234387 7.210386 7.387329 9.043147 11 12 13 14 15 11 C 0.000000 12 Si 4.241770 0.000000 13 C 5.215057 1.885089 0.000000 14 C 5.858123 1.901874 3.000672 0.000000 15 C 3.994760 1.882699 3.129851 3.082113 0.000000 16 C 6.307045 6.959372 8.686439 6.854889 7.220384 17 H 4.814976 2.791585 4.604842 2.423800 3.255891 18 H 5.972450 5.177107 6.992428 4.671774 5.370282 19 H 4.750702 6.357356 7.800366 6.830591 6.854771 20 H 3.087836 4.674474 5.788635 5.620158 5.419393 21 H 3.971166 2.481630 3.188364 3.356815 4.036321 22 H 3.336151 5.550817 5.637567 7.136922 6.225690 23 H 3.394515 5.280807 5.773335 6.552375 6.169465 24 H 4.059272 4.783285 4.713722 6.111983 5.945290 25 H 3.145084 4.631426 4.350358 6.507872 4.753083 26 H 3.999438 3.715710 2.927486 5.443634 4.403038 27 H 3.277801 3.320287 3.073931 5.196329 3.212194 28 H 1.088255 5.087651 5.812288 6.806261 4.729932 29 H 1.088022 3.951740 5.089855 5.518684 3.263914 30 H 1.085202 4.812334 5.978285 6.219131 4.657368 31 H 6.189754 2.457408 1.087698 2.957716 3.508109 32 H 5.025133 2.527862 1.081798 3.945029 3.242118 33 H 5.507560 2.506325 1.088780 3.407655 4.050490 34 H 6.667750 2.471701 2.920383 1.087401 3.540180 35 H 6.168257 2.529701 3.486011 1.088131 3.986976 36 H 6.095832 2.547496 3.915171 1.087446 3.122343 37 H 3.971399 2.504349 4.077247 3.319458 1.088586 38 H 3.423103 2.511480 3.386883 4.047228 1.086286 39 H 5.022689 2.474554 3.322735 3.247820 1.088207 40 H 6.204076 7.455842 9.196087 7.554628 7.518410 41 H 6.941006 7.147953 8.934257 6.809432 7.320017 42 H 6.909162 7.503038 9.134331 7.333769 7.975629 16 17 18 19 20 16 C 0.000000 17 H 4.555428 0.000000 18 H 2.619142 2.417556 0.000000 19 H 2.587639 4.842200 4.114698 0.000000 20 H 4.540437 4.270973 4.840139 2.425243 0.000000 21 H 6.142236 3.374793 5.158374 4.883499 2.908849 22 H 8.009763 6.743539 8.045618 5.734868 3.513781 23 H 6.531195 5.817491 6.794649 4.195794 2.035160 24 H 7.753873 6.058422 7.528477 5.652313 3.310065 25 H 9.105422 6.618282 8.430071 7.336488 5.079859 26 H 9.133145 6.088888 8.159399 7.509647 5.137972 27 H 8.791415 5.590724 7.644521 7.453539 5.307031 28 H 7.210240 5.887041 7.023067 5.513828 3.867807 29 H 6.338280 4.455148 5.680095 5.198332 3.789330 30 H 5.475979 4.799012 5.526203 3.825168 2.546497 31 H 9.296810 4.978761 7.385310 8.633560 6.740523 32 H 9.267646 5.316081 7.679163 8.224934 6.095833 33 H 8.783878 4.975935 7.270877 7.719221 5.624187 34 H 7.915261 3.478625 5.667404 7.898576 6.591052 35 H 6.523800 2.528959 4.506166 6.472974 5.362085 36 H 6.477710 2.048502 4.074382 6.828064 5.942023 37 H 6.438110 2.755412 4.563896 6.346147 5.265335 38 H 7.647248 4.082642 6.068509 7.007674 5.416726 39 H 8.058403 3.894908 6.005743 7.873562 6.480944 40 H 1.079199 5.184866 3.352244 2.636644 4.740748 41 H 1.077625 4.520848 2.227261 3.626031 5.382940 42 H 1.079250 5.182802 3.351707 2.610733 4.723777 21 22 23 24 25 21 H 0.000000 22 H 4.075784 0.000000 23 H 3.300076 1.744980 0.000000 24 H 2.890762 1.748620 1.751096 0.000000 25 H 4.530903 2.826124 4.114641 3.490071 0.000000 26 H 3.623841 3.325229 4.240265 3.039800 1.747835 27 H 4.106541 4.111060 4.917582 4.243781 1.746674 28 H 4.825632 3.211532 3.721469 4.338585 2.831880 29 H 4.298222 4.337656 4.385488 4.908730 3.573187 30 H 4.209158 3.628481 3.256671 4.344803 4.105962 31 H 4.050776 6.718892 6.824837 5.743051 5.326459 32 H 3.788788 5.399570 5.852501 4.741800 3.649383 33 H 2.870621 5.320072 5.395561 4.141791 4.473563 34 H 4.105623 7.784971 7.346138 6.697925 6.919954 35 H 3.080202 7.105118 6.321417 5.904859 6.885542 36 H 4.095108 7.789601 7.128003 6.898653 7.132186 37 H 4.344783 6.591397 6.332889 6.391679 5.403794 38 H 4.318252 5.722887 5.923863 5.709762 3.954927 39 H 4.874862 7.168140 7.190284 6.831348 5.454483 40 H 6.686452 8.066265 6.674249 8.042388 9.165332 41 H 6.624220 8.843645 7.404998 8.513395 9.723625 42 H 6.383443 8.206292 6.610305 7.848986 9.575728 26 27 28 29 30 26 H 0.000000 27 H 1.759093 0.000000 28 H 4.111146 3.383872 0.000000 29 H 4.334539 3.210839 1.749562 0.000000 30 H 4.896997 4.328719 1.748349 1.754312 0.000000 31 H 3.900264 3.940589 6.802248 5.955792 6.945721 32 H 2.315447 2.317303 5.442052 4.896321 5.921539 33 H 2.844896 3.566610 6.091463 5.583729 6.196025 34 H 5.703094 5.508063 7.549291 6.300422 7.131233 35 H 5.745547 5.772182 7.151526 5.988521 6.404589 36 H 6.250889 5.764402 7.081617 5.616145 6.368202 37 H 5.238485 4.029338 4.797944 3.127177 4.424810 38 H 3.917443 2.441260 3.971278 2.661684 4.247365 39 H 4.991314 3.777255 5.681746 4.243847 5.719032 40 H 9.395216 8.951510 7.008044 6.235772 5.284643 41 H 9.674625 9.237545 7.885399 6.827171 6.191602 42 H 9.529126 9.368913 7.793286 7.071352 6.051632 31 32 33 34 35 31 H 0.000000 32 H 1.744975 0.000000 33 H 1.747847 1.754344 0.000000 34 H 2.487630 3.871873 3.364736 0.000000 35 H 3.534025 4.512750 3.566380 1.746454 0.000000 36 H 3.831973 4.757417 4.439994 1.738416 1.762060 37 H 4.449396 4.284790 4.914009 3.962507 4.147941 38 H 3.926946 3.160404 4.279953 4.477555 4.885243 39 H 3.372824 3.407625 4.359384 3.400811 4.288509 40 H 9.862814 9.677819 9.341940 8.628394 7.322606 41 H 9.438959 9.567702 9.103509 7.828015 6.513251 42 H 9.757963 9.760668 9.110656 8.378954 6.857669 36 37 38 39 40 36 H 0.000000 37 H 3.039762 0.000000 38 H 4.185019 1.753518 0.000000 39 H 3.201563 1.751197 1.750314 0.000000 40 H 7.164331 6.692032 7.822873 8.388560 0.000000 41 H 6.286604 6.467591 7.854650 8.052789 1.763394 42 H 7.050513 7.271187 8.411320 8.832390 1.774888 41 42 41 H 0.000000 42 H 1.763526 0.000000 Interatomic angles: C1-C2-N3=121.5674 C2-N3-C4=119.2737 N3-C4-C5=121.3531 C2-C1-C6=121.2631 C1-C6-C7=123.5589 C6-C7-Si8=110.1545 C7-Si8-C9=109.552 C7-Si8-C10=114.8395 C9-Si8-C10=105.0234 C7-Si8-C11=108.992 C9-Si8-C11=111.425 C10-Si8-C11=106.9779 C6-C7-Si12=116.8328 Si8-C7-Si12=112.2857 C7-Si12-C13=109.2365 C7-Si12-C14=111.4521 C13-Si12-C14=104.814 C7-Si12-C15=109.8759 C13-Si12-C15=112.3386 C14-Si12-C15=109.0528 C2-N3-C16=121.1933 C4-N3-C16=119.5305 C2-C1-H17=117.577 C6-C1-H17=121.158 C1-C2-H18=121.4407 N3-C2-H18=116.9892 N3-C4-H19=116.697 C5-C4-H19=121.9483 C4-C5-H20=117.8916 C6-C7-H21=105.4031 Si8-C7-H21=104.9459 Si12-C7-H21=106.1958 Si8-C9-H22=108.8712 Si8-C9-H23=116.1589 H22-C9-H23=106.7445 Si8-C9-H24=110.5093 H22-C9-H24=106.8452 H23-C9-H24=107.2729 Si8-C10-H25=106.7704 Si8-C10-H26=112.9259 H25-C10-H26=106.9909 Si8-C10-H27=114.4159 H25-C10-H27=106.9347 H26-C10-H27=108.3694 Si8-C11-H28=108.9191 Si8-C11-H29=111.4286 H28-C11-H29=107.0131 Si8-C11-H30=114.3865 H28-C11-H30=107.1064 H29-C11-H30=107.6541 Si12-C13-H31=108.5147 Si12-C13-H32=114.1128 H31-C13-H32=107.0895 Si12-C13-H33=112.0743 H31-C13-H33=106.847 H32-C13-H33=107.8478 Si12-C14-H34=108.4607 Si12-C14-H35=112.7146 H34-C14-H35=106.791 Si12-C14-H36=114.1162 H34-C14-H36=106.1319 H35-C14-H36=108.1777 Si12-C15-H37=112.1009 Si12-C15-H38=112.7681 H37-C15-H38=107.4646 Si12-C15-H39=109.8993 H37-C15-H39=107.1211 H38-C15-H39=107.2069 N3-C16-H40=108.9887 N3-C16-H41=108.804 H40-C16-H41=109.6882 N3-C16-H42=108.9992 H40-C16-H42=110.631 H41-C16-H42=109.6965 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.612370 1.221439 0.034280 2 6 0 2.970654 1.212950 0.195713 3 7 0 3.691684 0.099968 0.010198 4 6 0 3.066985 -1.036464 -0.353303 5 6 0 1.717050 -1.080002 -0.520966 6 6 0 0.914432 0.057870 -0.308377 7 6 0 -0.587621 0.027790 -0.603339 8 14 0 -1.372650 -1.653381 0.048564 9 6 0 -1.168675 -2.998074 -1.264785 10 6 0 -3.220347 -1.582103 0.390308 11 6 0 -0.531295 -2.137104 1.666735 12 14 0 -1.618822 1.581278 -0.060555 13 6 0 -3.339131 1.482843 -0.825023 14 6 0 -0.871247 3.188143 -0.750656 15 6 0 -1.675690 1.687226 1.818300 16 6 0 5.176720 0.100672 0.186960 17 1 0 1.104579 2.142629 0.186264 18 1 0 3.505422 2.097804 0.466474 19 1 0 3.684655 -1.895422 -0.509621 20 1 0 1.282823 -2.002244 -0.828363 21 1 0 -0.668856 -0.026873 -1.694538 22 1 0 -1.671803 -3.901601 -0.924732 23 1 0 -0.148515 -3.280239 -1.506505 24 1 0 -1.650452 -2.699521 -2.194464 25 1 0 -3.510688 -2.566607 0.755528 26 1 0 -3.807869 -1.388658 -0.501074 27 1 0 -3.508067 -0.865391 1.151415 28 1 0 -1.050984 -2.993249 2.092455 29 1 0 -0.586999 -1.334446 2.399148 30 1 0 0.512251 -2.416296 1.563169 31 1 0 -3.741582 2.490500 -0.900830 32 1 0 -4.046028 0.900685 -0.249110 33 1 0 -3.315596 1.075684 -1.834533 34 1 0 -1.681214 3.883292 -0.958413 35 1 0 -0.339703 3.035685 -1.687805 36 1 0 -0.203579 3.699491 -0.061249 37 1 0 -0.682787 1.787849 2.253085 38 1 0 -2.144898 0.820064 2.274252 39 1 0 -2.248801 2.560719 2.122846 40 1 0 5.437514 -0.595027 0.969686 41 1 0 5.493194 1.093095 0.463028 42 1 0 5.641585 -0.183380 -0.744703 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5670722 0.3055963 0.2295926 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1423.5053965477 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65829556 A.U. after 8 cycles Convg = 0.8235D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000511660 -0.008022794 -0.000575839 2 6 0.000001676 -0.000044433 0.000004964 3 7 0.000005039 0.000058774 -0.000001294 4 6 -0.000003489 -0.000009866 -0.000007473 5 6 0.000009533 0.000069308 0.000034568 6 6 0.000195303 0.014977456 0.001010687 7 6 0.001366484 -0.012209799 -0.000820352 8 14 -0.000006217 -0.000078165 0.000131905 9 6 -0.000020300 0.000019990 0.000001252 10 6 -0.000019261 -0.000005579 0.000006805 11 6 0.000052558 -0.000021016 -0.000013516 12 14 -0.001103604 0.005337775 0.000269710 13 6 0.000026329 -0.000006439 0.000015740 14 6 -0.000005674 -0.000013805 0.000003646 15 6 -0.000000505 0.000009764 0.000020763 16 6 -0.000007379 -0.000024624 0.000001038 17 1 0.000001372 -0.000004335 -0.000007628 18 1 -0.000000113 0.000008230 0.000000588 19 1 -0.000000268 -0.000005166 -0.000002146 20 1 -0.000021454 0.000005950 0.000023138 21 1 0.000041624 -0.000008083 -0.000010475 22 1 -0.000004038 0.000003755 -0.000003409 23 1 0.000015608 -0.000001982 -0.000011335 24 1 -0.000002690 0.000009323 0.000012083 25 1 -0.000009878 -0.000001961 -0.000003174 26 1 -0.000031985 0.000014236 -0.000023397 27 1 0.000004487 -0.000005952 0.000006149 28 1 -0.000001351 -0.000005964 -0.000007757 29 1 0.000008772 0.000004176 -0.000017787 30 1 -0.000001835 -0.000027664 -0.000032139 31 1 -0.000009052 -0.000007499 0.000015021 32 1 0.000030721 -0.000013422 -0.000021304 33 1 -0.000012137 -0.000022915 -0.000003139 34 1 0.000006870 -0.000006169 -0.000007261 35 1 0.000007292 0.000002174 0.000010343 36 1 -0.000017506 0.000020148 -0.000021885 37 1 0.000018837 -0.000008073 0.000003251 38 1 -0.000003676 -0.000014216 0.000001549 39 1 0.000000724 0.000024752 0.000016663 40 1 -0.000001832 -0.000001623 0.000001326 41 1 -0.000002715 0.000014892 0.000000913 42 1 0.000005387 -0.000009158 -0.000000790 ------------------------------------------------------------------- Cartesian Forces: Max 0.014977456 RMS 0.001935058 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000055( 1) 3 N 2 0.000011( 2) 1 0.000228( 42) 4 C 3 -0.000037( 3) 2 0.000083( 43) 1 0.000315( 82) 0 5 C 4 -0.000058( 4) 3 0.000001( 44) 2 0.000165( 83) 0 6 C 1 0.000032( 5) 2 0.000282( 45) 3 0.000314( 84) 0 7 C 6 0.000023( 6) 1 -0.000214( 46) 2 0.000126( 85) 0 8 Si 7 0.000027( 7) 6 0.000352( 47) 1 0.000087( 86) 0 9 C 8 0.000006( 8) 7 -0.000089( 48) 6 -0.000047( 87) 0 10 C 8 0.000019( 9) 7 -0.000201( 49) 6 -0.000145( 88) 0 11 C 8 0.000007( 10) 7 0.000383( 50) 6 0.000161( 89) 0 12 Si 7 0.000000( 11) 6 0.000086( 51) 1 0.017775( 90) 0 13 C 12 -0.000015( 12) 7 -0.000054( 52) 6 0.000155( 91) 0 14 C 12 0.000003( 13) 7 0.000075( 53) 6 0.000070( 92) 0 15 C 12 -0.000012( 14) 7 -0.000079( 54) 6 0.000099( 93) 0 16 C 3 0.000003( 15) 2 -0.000016( 55) 1 0.000018( 94) 0 17 H 1 0.000002( 16) 2 0.000015( 56) 3 -0.000008( 95) 0 18 H 2 0.000000( 17) 1 0.000001( 57) 6 -0.000014( 96) 0 19 H 4 -0.000002( 18) 3 0.000003( 58) 2 0.000009( 97) 0 20 H 5 -0.000029( 19) 4 -0.000023( 59) 3 -0.000012( 98) 0 21 H 7 0.000006( 20) 6 0.000022( 60) 1 0.000084( 99) 0 22 H 9 -0.000004( 21) 8 -0.000001( 61) 7 0.000010( 100) 0 23 H 9 -0.000006( 22) 8 0.000033( 62) 7 0.000017( 101) 0 24 H 9 0.000001( 23) 8 0.000005( 63) 7 0.000029( 102) 0 25 H 10 -0.000006( 24) 8 0.000014( 64) 7 0.000011( 103) 0 26 H 10 0.000026( 25) 8 0.000026( 65) 7 -0.000058( 104) 0 27 H 10 -0.000001( 26) 8 -0.000009( 66) 7 -0.000016( 105) 0 28 H 11 0.000006( 27) 8 -0.000003( 67) 7 -0.000015( 106) 0 29 H 11 -0.000010( 28) 8 -0.000020( 68) 7 0.000028( 107) 0 30 H 11 -0.000035( 29) 8 0.000045( 69) 7 -0.000019( 108) 0 31 H 13 0.000001( 30) 12 -0.000038( 70) 7 -0.000008( 109) 0 32 H 13 0.000034( 31) 12 0.000015( 71) 7 -0.000036( 110) 0 33 H 13 -0.000025( 32) 12 0.000010( 72) 7 0.000007( 111) 0 34 H 14 0.000000( 33) 12 -0.000024( 73) 7 -0.000001( 112) 0 35 H 14 0.000008( 34) 12 -0.000008( 74) 7 -0.000017( 113) 0 36 H 14 -0.000013( 35) 12 0.000051( 75) 7 -0.000038( 114) 0 37 H 15 0.000002( 36) 12 0.000004( 76) 7 -0.000039( 115) 0 38 H 15 0.000006( 37) 12 0.000028( 77) 7 0.000001( 116) 0 39 H 15 -0.000012( 38) 12 -0.000040( 78) 7 -0.000037( 117) 0 40 H 16 0.000001( 39) 3 0.000002( 79) 2 -0.000005( 118) 0 41 H 16 0.000003( 40) 3 0.000000( 80) 2 -0.000029( 119) 0 42 H 16 -0.000005( 41) 3 0.000002( 81) 2 -0.000018( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.017774818 RMS 0.001624953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 81 out of a maximum of 130 on scan point 19 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 62 63 65 64 66 67 68 69 70 71 72 73 74 75 77 76 79 78 80 81 Trust test= 8.27D-01 RLast= 6.21D-02 DXMaxT set to 1.02D-01 Eigenvalues --- 0.00037 0.00071 0.00337 0.00396 0.00613 Eigenvalues --- 0.00734 0.01597 0.03265 0.03657 0.04196 Eigenvalues --- 0.06001 0.07515 0.07827 0.07920 0.08018 Eigenvalues --- 0.08243 0.08287 0.08375 0.08475 0.08961 Eigenvalues --- 0.09048 0.09336 0.09605 0.09703 0.10079 Eigenvalues --- 0.10624 0.11837 0.13179 0.14105 0.15913 Eigenvalues --- 0.17180 0.17804 0.18317 0.18503 0.18755 Eigenvalues --- 0.18959 0.19596 0.19837 0.20035 0.20188 Eigenvalues --- 0.20673 0.21776 0.22057 0.22699 0.23265 Eigenvalues --- 0.23573 0.24508 0.26901 0.28437 0.29512 Eigenvalues --- 0.30032 0.30210 0.30378 0.30753 0.31230 Eigenvalues --- 0.31718 0.31762 0.31993 0.32505 0.32690 Eigenvalues --- 0.33141 0.33332 0.33397 0.33727 0.33934 Eigenvalues --- 0.34153 0.34268 0.34739 0.35118 0.35182 Eigenvalues --- 0.35662 0.36405 0.36620 0.37435 0.37622 Eigenvalues --- 0.38182 0.38388 0.38414 0.38427 0.38465 Eigenvalues --- 0.38499 0.38527 0.38552 0.38626 0.38641 Eigenvalues --- 0.38697 0.38853 0.39139 0.39289 0.39391 Eigenvalues --- 0.39562 0.40021 0.40228 0.40625 0.40823 Eigenvalues --- 0.41176 0.41256 0.41308 0.41325 0.41612 Eigenvalues --- 0.43238 0.44664 0.46609 0.47276 0.49134 Eigenvalues --- 0.51376 0.51790 0.54029 0.56296 0.58122 Eigenvalues --- 0.61627 0.68882 0.74383 0.79361 0.83997 Eigenvalues --- 1.16364 2.15495 3.50418 24.157721000.00000 RFO step: Lambda=-1.85704629D-06. Quartic linear search produced a step of -0.19035. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.58490 0.00005 -0.00001 0.00002 0.00001 2.58491 r2 2.53042 0.00001 0.00001 -0.00002 -0.00001 2.53041 r3 2.54508 -0.00004 0.00000 -0.00001 -0.00001 2.54507 r4 2.57192 -0.00006 0.00000 0.00000 0.00000 2.57192 r5 2.64455 0.00003 -0.00001 0.00002 0.00001 2.64457 r6 2.89324 0.00002 -0.00003 0.00009 0.00006 2.89330 r7 3.71637 0.00003 -0.00005 0.00007 0.00003 3.71640 r8 3.57288 0.00001 -0.00002 0.00007 0.00005 3.57292 r9 3.55342 0.00002 0.00002 0.00014 0.00016 3.55357 r10 3.56570 0.00001 0.00002 -0.00009 -0.00008 3.56562 r11 3.66982 0.00000 0.00004 0.00021 0.00025 3.67007 r12 3.56230 -0.00002 0.00008 -0.00043 -0.00035 3.56196 r13 3.59402 0.00000 -0.00006 0.00017 0.00011 3.59413 r14 3.55779 -0.00001 0.00002 0.00003 0.00004 3.55783 r15 2.82612 0.00000 0.00000 0.00001 0.00001 2.82613 r16 2.00840 0.00000 0.00000 0.00001 0.00001 2.00841 r17 2.01967 0.00000 0.00000 0.00000 0.00000 2.01967 r18 2.02100 0.00000 0.00000 0.00000 0.00000 2.02100 r19 2.01198 -0.00003 0.00000 -0.00001 -0.00001 2.01197 r20 2.07035 0.00001 0.00001 -0.00002 -0.00001 2.07035 r21 2.05723 0.00000 0.00000 -0.00001 -0.00001 2.05722 r22 2.05170 -0.00001 -0.00001 0.00001 0.00000 2.05170 r23 2.05759 0.00000 0.00000 -0.00001 -0.00001 2.05758 r24 2.05879 -0.00001 0.00000 -0.00002 -0.00002 2.05877 r25 2.05030 0.00003 0.00000 0.00008 0.00008 2.05038 r26 2.04906 0.00000 -0.00001 -0.00002 -0.00003 2.04903 r27 2.05650 0.00001 0.00000 0.00003 0.00003 2.05653 r28 2.05606 -0.00001 0.00001 -0.00002 -0.00001 2.05605 r29 2.05073 -0.00003 -0.00001 -0.00007 -0.00008 2.05065 r30 2.05545 0.00000 -0.00002 0.00012 0.00011 2.05556 r31 2.04430 0.00003 0.00004 -0.00015 -0.00011 2.04419 r32 2.05750 -0.00003 -0.00002 -0.00001 -0.00003 2.05746 r33 2.05489 0.00000 0.00000 -0.00004 -0.00003 2.05486 r34 2.05627 0.00001 0.00001 -0.00002 -0.00001 2.05626 r35 2.05498 -0.00001 -0.00002 0.00009 0.00007 2.05505 r36 2.05713 0.00000 0.00000 0.00000 0.00000 2.05713 r37 2.05278 0.00001 0.00001 0.00001 0.00001 2.05280 r38 2.05641 -0.00001 0.00000 -0.00001 -0.00001 2.05640 r39 2.03939 0.00000 0.00001 -0.00002 -0.00001 2.03938 r40 2.03642 0.00000 0.00000 0.00000 0.00000 2.03642 r41 2.03949 -0.00001 -0.00002 0.00002 0.00000 2.03949 a1 2.12175 0.00023 0.00000 0.00000 0.00000 2.12175 a2 2.08172 0.00008 0.00000 -0.00001 -0.00001 2.08171 a3 2.11801 0.00000 0.00000 0.00001 0.00002 2.11803 a4 2.11644 0.00028 0.00000 0.00002 0.00002 2.11646 a5 2.15651 -0.00021 -0.00004 -0.00005 -0.00009 2.15642 a6 1.92256 0.00035 0.00014 0.00027 0.00041 1.92297 a7 1.91204 -0.00009 -0.00004 -0.00029 -0.00032 1.91172 a8 2.00433 -0.00020 -0.00009 -0.00067 -0.00075 2.00357 a9 1.90227 0.00038 0.00007 0.00118 0.00126 1.90353 a10 2.03912 0.00009 0.00009 -0.00037 -0.00029 2.03883 a11 1.90654 -0.00005 -0.00013 0.00111 0.00098 1.90752 a12 1.94521 0.00008 0.00022 -0.00026 -0.00004 1.94517 a13 1.91770 -0.00008 -0.00012 -0.00036 -0.00048 1.91722 a14 2.11522 -0.00002 -0.00001 0.00002 0.00001 2.11523 a15 2.05211 0.00001 0.00002 -0.00004 -0.00002 2.05208 a16 2.11954 0.00000 0.00001 -0.00001 -0.00001 2.11953 a17 2.03675 0.00000 0.00000 0.00000 0.00000 2.03675 a18 2.05760 -0.00002 0.00000 -0.00003 -0.00003 2.05757 a19 1.83963 0.00002 -0.00003 0.00022 0.00019 1.83982 a20 1.90016 0.00000 0.00005 -0.00028 -0.00023 1.89993 a21 2.02736 0.00003 0.00012 -0.00002 0.00011 2.02746 a22 1.92875 0.00001 -0.00015 0.00039 0.00024 1.92899 a23 1.86350 0.00001 0.00003 0.00000 0.00004 1.86353 a24 1.97093 0.00003 0.00010 0.00025 0.00035 1.97128 a25 1.99693 -0.00001 -0.00008 -0.00020 -0.00028 1.99666 a26 1.90100 0.00000 -0.00001 -0.00021 -0.00021 1.90078 a27 1.94480 -0.00002 -0.00004 -0.00036 -0.00040 1.94440 a28 1.99642 0.00004 0.00006 0.00052 0.00058 1.99700 a29 1.89394 -0.00004 0.00008 -0.00115 -0.00107 1.89287 a30 1.99164 0.00002 -0.00030 0.00147 0.00118 1.99282 a31 1.95607 0.00001 0.00027 -0.00052 -0.00025 1.95581 a32 1.89300 -0.00002 -0.00006 0.00006 -0.00001 1.89299 a33 1.96724 -0.00001 -0.00003 0.00039 0.00036 1.96761 a34 1.99170 0.00005 0.00009 -0.00062 -0.00052 1.99118 a35 1.95653 0.00000 0.00005 0.00019 0.00024 1.95677 a36 1.96817 0.00003 0.00006 0.00035 0.00041 1.96858 a37 1.91810 -0.00004 -0.00011 -0.00052 -0.00062 1.91748 a38 1.90221 0.00000 0.00002 -0.00003 -0.00001 1.90220 a39 1.89899 0.00000 0.00000 0.00000 0.00000 1.89899 a40 1.90240 0.00000 -0.00002 0.00003 0.00001 1.90241 d1 0.00842 0.00031 0.00003 0.00010 0.00013 0.00855 d2 -0.01315 0.00016 0.00000 -0.00003 -0.00003 -0.01319 d3 0.02101 0.00031 0.00004 0.00027 0.00031 0.02132 d4 3.22350 0.00013 0.00005 0.00036 0.00041 3.22391 d6 4.79540 -0.00005 -0.00024 0.00018 -0.00007 4.79534 d7 2.73813 -0.00015 -0.00027 0.00029 0.00001 2.73815 d8 0.64418 0.00016 -0.00010 0.00087 0.00077 0.64496 d10 2.94181 0.00016 0.00021 -0.00049 -0.00027 2.94153 d11 0.92865 0.00007 -0.00012 -0.00041 -0.00052 0.92812 d12 5.10001 0.00010 -0.00012 -0.00074 -0.00086 5.09915 d13 3.13995 0.00002 0.00055 -0.00066 -0.00012 3.13983 d14 3.15416 -0.00001 0.00007 -0.00024 -0.00017 3.15399 d15 3.15191 -0.00001 0.00000 0.00013 0.00013 3.15204 d16 3.12045 0.00001 -0.00002 -0.00002 -0.00005 3.12041 d17 3.12027 -0.00001 -0.00005 -0.00005 -0.00010 3.12017 d18 8.07422 0.00008 -0.00010 0.00017 0.00007 8.07429 d19 3.21506 0.00001 -0.00245 0.00723 0.00478 3.21984 d20 1.11245 0.00002 -0.00266 0.00784 0.00518 1.11762 d21 5.25805 0.00003 -0.00253 0.00731 0.00478 5.26283 d22 3.15670 0.00001 -0.00025 0.00044 0.00019 3.15689 d23 1.10922 -0.00006 -0.00038 0.00019 -0.00019 1.10903 d24 5.21781 -0.00002 -0.00033 0.00011 -0.00022 5.21759 d25 3.01486 -0.00001 -0.00095 0.00223 0.00128 3.01614 d26 0.95841 0.00003 -0.00091 0.00271 0.00180 0.96020 d27 5.10554 -0.00002 -0.00092 0.00254 0.00162 5.10716 d28 3.57251 -0.00001 0.00270 -0.01349 -0.01079 3.56172 d29 1.49029 -0.00004 0.00283 -0.01362 -0.01078 1.47951 d30 5.62764 0.00001 0.00294 -0.01461 -0.01167 5.61597 d31 2.56004 0.00000 0.00089 -0.00815 -0.00727 2.55278 d32 0.50006 -0.00002 0.00093 -0.00839 -0.00746 0.49261 d33 4.62056 -0.00004 0.00085 -0.00833 -0.00748 4.61308 d34 1.05908 -0.00004 0.00142 -0.00290 -0.00148 1.05760 d35 -1.06059 0.00000 0.00133 -0.00312 -0.00179 -1.06238 d36 3.13613 -0.00004 0.00136 -0.00304 -0.00168 3.13445 d37 -4.19947 0.00000 -0.00525 0.00941 0.00416 -4.19532 d38 -0.00325 -0.00003 -0.00540 0.00958 0.00418 0.00093 d39 -2.09050 -0.00002 -0.00527 0.00939 0.00412 -2.08637 d5 10.04140 0.00009 -0.00005 0.00046 0.00041 10.04181 d9 6.02139 0.01777 0.00000 0.00000 0.00000 6.02139 Item Value Threshold Converged? Maximum Force 0.000383 0.002500 YES RMS Force 0.000088 0.001667 YES Maximum Displacement 0.011667 0.010000 NO RMS Displacement 0.002388 0.006667 YES Predicted change in Energy=-1.107821D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.367878( 1) 3 3 N 2 1.339035( 2) 1 121.567( 42) 4 4 C 3 1.346792( 3) 2 119.273( 43) 1 0.490( 82) 0 5 5 C 4 1.361003( 4) 3 121.354( 44) 2 -0.756( 83) 0 6 6 C 1 1.399444( 5) 2 121.264( 45) 3 1.222( 84) 0 7 7 C 6 1.531069( 6) 1 123.554( 46) 2 184.717( 85) 0 8 8 Si 7 1.966632( 7) 6 110.178( 47) 1 575.353( 86) 0 9 9 C 8 1.890710( 8) 7 109.534( 48) 6 274.753( 87) 0 10 10 C 8 1.880471( 9) 7 114.796( 49) 6 156.884( 88) 0 11 11 C 8 1.886847( 10) 7 109.064( 50) 6 36.953( 89) 0 12 12 Si 7 1.942120( 11) 6 116.816( 51) 1 345.000( 90) 0 13 13 C 12 1.884906( 12) 7 109.293( 52) 6 168.537( 91) 0 14 14 C 12 1.901931( 13) 7 111.450( 53) 6 53.177( 92) 0 15 15 C 12 1.882721( 14) 7 109.849( 54) 6 292.160( 93) 0 16 16 C 3 1.495523( 15) 2 121.194( 55) 1 179.899( 94) 0 17 17 H 1 1.062803( 16) 2 117.576( 56) 3 180.711( 95) 0 18 18 H 2 1.068762( 17) 1 121.440( 57) 6 180.598( 96) 0 19 19 H 4 1.069467( 18) 3 116.697( 58) 2 178.786( 97) 0 20 20 H 5 1.064689( 19) 4 117.890( 59) 3 178.773( 98) 0 21 21 H 7 1.095580( 20) 6 105.414( 60) 1 462.623( 99) 0 22 22 H 9 1.088635( 21) 8 108.858( 61) 7 184.483(100) 0 23 23 H 9 1.085714( 22) 8 116.165( 62) 7 64.035(101) 0 24 24 H 9 1.088825( 23) 8 110.523( 63) 7 301.538(102) 0 25 25 H 10 1.089453( 24) 8 106.773( 64) 7 180.876(103) 0 26 26 H 10 1.085015( 25) 8 112.946( 65) 7 63.543(104) 0 27 27 H 10 1.084298( 26) 8 114.400( 66) 7 298.946(105) 0 28 28 H 11 1.088269( 27) 8 108.907( 67) 7 172.812(106) 0 29 29 H 11 1.088016( 28) 8 111.406( 68) 7 55.015(107) 0 30 30 H 11 1.085158( 29) 8 114.420( 69) 7 292.619(108) 0 31 31 H 13 1.087753( 30) 12 108.453( 70) 7 204.072(109) 0 32 32 H 13 1.081741( 31) 12 114.180( 71) 7 84.769(110) 0 33 33 H 13 1.088762( 32) 12 112.060( 72) 7 321.772(111) 0 34 34 H 14 1.087384( 33) 12 108.460( 73) 7 146.263(112) 0 35 35 H 14 1.088127( 34) 12 112.735( 74) 7 28.224(113) 0 36 36 H 14 1.087484( 35) 12 114.086( 75) 7 264.310(114) 0 37 37 H 15 1.088585( 36) 12 112.115( 76) 7 60.596(115) 0 38 38 H 15 1.086293( 37) 12 112.792( 77) 7 -60.870(116) 0 39 39 H 15 1.088201( 38) 12 109.864( 78) 7 179.591(117) 0 40 40 H 16 1.079194( 39) 3 108.988( 79) 2 -240.374(118) 0 41 41 H 16 1.077626( 40) 3 108.804( 80) 2 0.053(119) 0 42 42 H 16 1.079251( 41) 3 109.000( 81) 2 -119.540(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.367878 3 7 0 1.140892 0.000000 2.068863 4 6 0 2.316978 0.010048 1.412687 5 6 0 2.369194 0.004866 0.052696 6 6 0 1.195947 -0.025503 -0.726295 7 6 0 1.261576 0.078038 -2.252448 8 14 0 2.723470 -1.039791 -2.945965 9 6 0 4.343986 -0.067380 -2.890048 10 6 0 2.530959 -1.565256 -4.741236 11 6 0 2.831439 -2.619504 -1.919788 12 14 0 -0.398774 -0.197579 -3.221522 13 6 0 -0.163355 0.317304 -5.019394 14 6 0 -1.781020 0.934244 -2.569054 15 6 0 -0.944052 -1.992174 -3.057992 16 6 0 1.131147 0.002250 3.564353 17 1 0 -0.941997 0.011682 -0.491992 18 1 0 -0.911797 0.009919 1.925355 19 1 0 3.201913 0.029876 2.012902 20 1 0 3.328141 0.033529 -0.408999 21 1 0 1.570050 1.108314 -2.461421 22 1 0 5.129287 -0.665528 -3.349011 23 1 0 4.700520 0.212598 -1.903503 24 1 0 4.260902 0.846952 -3.475397 25 1 0 3.394339 -2.184603 -4.981845 26 1 0 2.539691 -0.727350 -5.430506 27 1 0 1.648445 -2.162754 -4.940902 28 1 0 3.552406 -3.291341 -2.381493 29 1 0 1.878178 -3.143433 -1.895890 30 1 0 3.148972 -2.466917 -0.893407 31 1 0 -1.136005 0.571012 -5.435075 32 1 0 0.260260 -0.453451 -5.649195 33 1 0 0.460633 1.204668 -5.112268 34 1 0 -2.421408 1.211501 -3.402982 35 1 0 -1.400330 1.860557 -2.143568 36 1 0 -2.429376 0.464123 -1.833362 37 1 0 -1.120249 -2.274120 -2.021421 38 1 0 -0.219971 -2.690944 -3.467209 39 1 0 -1.878144 -2.145184 -3.594872 40 1 0 1.632488 -0.884744 3.920103 41 1 0 0.108795 0.002751 3.905049 42 1 0 1.632783 0.890122 3.917663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367878 0.000000 3 N 2.362589 1.339035 0.000000 4 C 2.713701 2.317433 1.346792 0.000000 5 C 2.369785 2.709762 2.360865 1.361003 0.000000 6 C 1.399444 2.411742 2.795816 2.415205 1.408637 7 C 2.582864 3.834635 4.323700 3.814671 2.558488 8 Si 4.144534 5.206505 5.360431 4.501693 3.195119 9 C 5.217963 6.083148 5.903825 4.756919 3.544681 10 C 5.597776 6.795370 7.124588 6.355953 5.047101 11 C 4.308646 5.068293 5.062518 4.276050 3.315370 12 Si 3.252116 4.610927 5.513418 5.375342 4.292217 13 C 5.032065 6.397234 7.214231 6.900588 5.677809 14 C 3.262650 4.420891 5.560635 5.788091 4.996158 15 C 3.769788 4.944523 5.882209 5.884741 4.964085 16 C 3.739533 2.470628 1.495523 2.456812 3.723507 17 H 1.062803 2.084853 3.300991 3.774748 3.355699 18 H 2.130367 1.068762 2.057723 3.269223 3.777801 19 H 3.782183 3.266373 2.061997 1.069467 2.129895 20 H 3.353345 3.772922 3.305296 2.083636 1.064689 21 H 3.122821 4.284501 4.683590 4.095461 2.859547 22 H 6.161849 7.000111 6.760442 5.571288 4.431608 23 H 5.075767 5.730795 5.338150 4.088937 3.050401 24 H 5.563363 6.506146 6.417992 5.326595 4.090856 25 H 6.411927 7.524162 7.717707 6.845965 5.584917 26 H 6.038995 7.293633 7.663303 6.886410 5.534501 27 H 5.639804 6.869904 7.353362 6.748044 5.491273 28 H 5.396667 6.124565 6.037714 5.178923 4.265002 29 H 4.123484 4.905192 5.113123 4.591696 3.734952 30 H 4.098766 4.595119 4.346621 3.485059 2.759144 31 H 5.581810 6.920747 7.862532 7.689579 6.536251 32 H 5.673338 7.036524 7.781359 7.369878 6.096656 33 H 5.272446 6.607246 7.313181 6.888263 5.635510 34 H 4.348706 5.485623 6.640694 6.861958 6.028893 35 H 3.165040 4.213413 5.259663 5.467148 4.740936 36 H 3.078716 4.045394 5.309386 5.768092 5.176331 37 H 3.242333 4.232485 5.197577 5.368897 4.655315 38 H 4.394440 5.537837 6.304064 6.127386 5.134287 39 H 4.588283 5.723471 6.767148 6.878933 5.997278 40 H 4.337626 3.156207 2.109865 2.748876 4.036210 41 H 3.906565 2.539504 2.106374 3.329864 4.466546 42 H 4.336632 3.155899 2.110055 2.741817 4.032859 6 7 8 9 10 6 C 0.000000 7 C 1.531069 0.000000 8 Si 2.879070 1.966632 0.000000 9 C 3.820174 3.151021 1.890710 0.000000 10 C 4.502538 3.241267 1.880471 2.992925 0.000000 11 C 3.290608 3.138768 1.886847 3.121304 3.026928 12 Si 2.966294 1.942120 3.245560 4.756112 3.572591 13 C 4.516184 3.121484 3.804546 4.999822 3.298596 14 C 3.630318 3.176589 4.932474 6.214660 5.436822 15 C 3.726151 3.130411 3.790818 5.629955 3.884749 16 C 4.291227 5.818757 6.782742 7.210165 8.567342 17 H 2.151066 2.821230 4.534669 5.805044 5.710011 18 H 3.387489 4.709801 6.168210 7.128628 7.666627 19 H 3.395609 4.686197 5.095435 5.035147 6.972302 20 H 2.156481 2.769653 2.820255 2.682858 4.686137 21 H 2.106219 1.095580 2.485863 3.043140 3.642648 22 H 4.770685 4.088341 2.467889 1.088635 3.082063 23 H 3.704665 3.459220 2.562017 1.085714 3.990048 24 H 4.208645 3.329083 2.490742 1.088825 3.227042 25 H 5.253984 4.137370 2.430117 3.124113 1.089453 26 H 4.942453 3.518846 2.510844 3.185117 1.085015 27 H 4.747158 3.521165 2.529130 3.982781 1.084298 28 H 4.354110 4.076429 2.464800 3.358445 3.096951 29 H 3.399247 3.299274 2.498497 4.065792 3.318547 30 H 3.130932 3.447616 2.535889 3.342515 4.000089 31 H 5.288331 4.015038 4.866816 6.075773 4.300196 32 H 5.029274 3.580922 3.703869 4.943558 2.686368 33 H 4.614192 3.176377 3.853685 4.651537 3.477987 34 H 4.666915 4.021547 5.634443 6.904289 5.833288 35 H 3.508068 3.205459 5.105055 6.105026 5.825728 36 H 3.822080 3.734677 5.481921 6.875864 6.097461 37 H 3.478275 3.355460 4.141561 5.956684 4.607733 38 H 4.077010 3.367178 3.414944 5.295839 3.233873 39 H 4.708696 4.074636 4.776801 6.597648 4.592456 40 H 4.745301 6.258188 6.953933 7.375532 8.734366 41 H 4.757315 6.264929 7.406741 8.007191 9.115029 42 H 4.753476 6.234384 7.212735 7.390017 9.045005 11 12 13 14 15 11 C 0.000000 12 Si 4.241993 0.000000 13 C 5.215475 1.884906 0.000000 14 C 5.858792 1.901931 3.000270 0.000000 15 C 3.992916 1.882721 3.128941 3.082774 0.000000 16 C 6.311924 6.959072 8.686524 6.853322 7.220777 17 H 4.816695 2.790916 4.604025 2.422657 3.255733 18 H 5.975851 5.176542 6.991722 4.670079 5.370582 19 H 4.756313 6.357348 7.801335 6.829482 6.855047 20 H 3.093182 4.674782 5.790234 5.619666 5.419618 21 H 3.972543 2.481809 3.189610 3.357314 4.036041 22 H 3.337785 5.549296 5.636329 7.135822 6.223354 23 H 3.393306 5.282823 5.777285 6.555463 6.168878 24 H 4.059508 4.782058 4.715772 6.110148 5.943603 25 H 3.143595 4.629764 4.349499 6.506390 4.749724 26 H 3.998813 3.714141 2.926905 5.442182 4.400576 27 H 3.276466 3.318025 3.072371 5.194063 3.208659 28 H 1.088269 5.088107 5.812720 6.807068 4.729019 29 H 1.088016 3.952198 5.089286 5.519994 3.262034 30 H 1.085158 4.812121 5.978893 6.219366 4.654423 31 H 6.186861 2.456433 1.087753 2.960077 3.501042 32 H 5.021078 2.528517 1.081741 3.947125 3.245362 33 H 5.516968 2.505953 1.088762 3.400893 4.051295 34 H 6.668498 2.471737 2.917392 1.087384 3.544733 35 H 6.166757 2.530024 3.490288 1.088127 3.985962 36 H 6.098556 2.547190 3.912442 1.087484 3.120784 37 H 3.968055 2.504553 4.076636 3.321162 1.088585 38 H 3.422092 2.511813 3.385563 4.047906 1.086293 39 H 5.021061 2.474084 3.321687 3.247246 1.088201 40 H 6.208962 7.456610 9.196987 7.554464 7.520556 41 H 6.943899 7.147431 8.934130 6.808311 7.319299 42 H 6.915929 7.501884 9.133740 7.330314 7.975428 16 17 18 19 20 16 C 0.000000 17 H 4.555431 0.000000 18 H 2.619159 2.417536 0.000000 19 H 2.587631 4.842191 4.114690 0.000000 20 H 4.540406 4.271000 4.840128 2.425191 0.000000 21 H 6.142147 3.375149 5.158472 4.883193 2.908347 22 H 8.014091 6.744009 8.047972 5.740075 3.518022 23 H 6.533155 5.819856 6.797009 4.197313 2.036917 24 H 7.750289 6.055455 7.524996 5.648938 3.306735 25 H 9.107242 6.617118 8.430192 7.339443 5.082854 26 H 9.133663 6.087465 8.158739 7.511075 5.139661 27 H 8.791712 5.588503 7.643352 7.454950 5.308783 28 H 7.215491 5.888958 7.026831 5.519423 3.872439 29 H 6.345678 4.458595 5.685904 5.205844 3.795566 30 H 5.480878 4.800064 5.529013 3.831894 2.553229 31 H 9.298020 4.978409 7.385189 8.636129 6.743807 32 H 9.265829 5.315874 7.678687 8.221597 6.091691 33 H 8.785166 4.973684 7.269052 7.724169 5.631598 34 H 7.913703 3.478806 5.666913 7.896188 6.588541 35 H 6.514756 2.521133 4.496627 6.465932 5.357723 36 H 6.482744 2.053356 4.078884 6.833280 5.946698 37 H 6.438285 2.756051 4.564792 6.345490 5.264344 38 H 7.649946 4.083801 6.070670 7.010261 5.418902 39 H 8.057407 3.893110 6.004265 7.873055 6.480893 40 H 1.079194 5.186341 3.354523 2.633827 4.739156 41 H 1.077626 4.520864 2.227296 3.626063 5.382950 42 H 1.079251 5.181332 3.349468 2.613485 4.725251 21 22 23 24 25 21 H 0.000000 22 H 4.074617 0.000000 23 H 3.303547 1.744832 0.000000 24 H 2.887412 1.748617 1.751148 0.000000 25 H 4.530328 2.825559 4.114471 3.494373 0.000000 26 H 3.622890 3.323019 4.241748 3.043591 1.747944 27 H 4.105345 4.109996 4.917647 4.246289 1.746511 28 H 4.826291 3.212092 3.718094 4.338670 2.830492 29 H 4.300247 4.338350 4.385044 4.908706 3.569484 30 H 4.211168 3.632717 3.256899 4.345663 4.105512 31 H 4.056359 6.718228 6.831214 5.748312 5.321922 32 H 3.783724 5.389179 5.847199 4.735144 3.642073 33 H 2.875252 5.329450 5.408975 4.153234 4.484506 34 H 4.102307 7.780691 7.346299 6.692639 6.917315 35 H 3.080593 7.104231 6.324062 5.903449 6.885346 36 H 4.099371 7.791449 7.134675 6.899468 7.130522 37 H 4.344211 6.588381 6.330799 6.388421 5.399410 38 H 4.318582 5.721088 5.923425 5.709203 3.951422 39 H 4.874423 7.166165 7.190179 6.830450 5.452002 40 H 6.685809 8.069429 6.673183 8.037460 9.167248 41 H 6.624913 8.847221 7.407243 8.510209 9.724001 42 H 6.383122 8.212803 6.614833 7.846414 9.579053 26 27 28 29 30 26 H 0.000000 27 H 1.759095 0.000000 28 H 4.110489 3.383690 0.000000 29 H 4.332270 3.207275 1.749493 0.000000 30 H 4.897201 4.327391 1.748380 1.754298 0.000000 31 H 3.898270 3.933300 6.798775 5.950482 6.943831 32 H 2.306220 2.313104 5.437805 4.892950 5.917450 33 H 2.855949 3.574883 6.101662 5.591109 6.205359 34 H 5.699342 5.505861 7.550198 6.302636 7.131470 35 H 5.746737 5.771234 7.150402 5.987477 6.402037 36 H 6.249054 5.760721 7.084184 5.619020 6.371222 37 H 5.235410 4.025101 4.795633 3.124425 4.419937 38 H 3.914840 2.437567 3.971156 2.660079 4.245518 39 H 4.989696 3.774776 5.681271 4.241816 5.716058 40 H 9.395833 8.952708 7.013409 6.244022 5.288939 41 H 9.674445 9.236384 7.888606 6.832282 6.194120 42 H 9.530317 9.369870 7.800573 7.080055 6.059285 31 32 33 34 35 31 H 0.000000 32 H 1.744973 0.000000 33 H 1.747850 1.754366 0.000000 34 H 2.488350 3.874130 3.350801 0.000000 35 H 3.544970 4.516815 3.564625 1.746425 0.000000 36 H 3.828390 4.757801 4.433033 1.738490 1.762155 37 H 4.443878 4.287352 4.914721 3.968788 4.145952 38 H 3.918160 3.161971 4.283134 4.481019 4.884817 39 H 3.363754 3.413939 4.358196 3.405773 4.287254 40 H 9.864236 9.676802 9.344657 8.628783 7.314559 41 H 9.439829 9.566329 9.103867 7.827536 6.504972 42 H 9.759187 9.757755 9.111121 8.374461 6.846900 36 37 38 39 40 36 H 0.000000 37 H 3.040912 0.000000 38 H 4.183942 1.753438 0.000000 39 H 3.196131 1.751221 1.750340 0.000000 40 H 7.170811 6.694000 7.827282 8.389761 0.000000 41 H 6.291624 6.466664 7.855843 8.050488 1.763381 42 H 7.053856 7.270786 8.413861 8.830508 1.774868 41 42 41 H 0.000000 42 H 1.763555 0.000000 Interatomic angles: C1-C2-N3=121.5673 C2-N3-C4=119.2732 N3-C4-C5=121.3542 C2-C1-C6=121.2644 C1-C6-C7=123.5539 C6-C7-Si8=110.1778 C7-Si8-C9=109.5335 C7-Si8-C10=114.7963 C9-Si8-C10=105.0519 C7-Si8-C11=109.064 C9-Si8-C11=111.4361 C10-Si8-C11=106.9255 C6-C7-Si12=116.8163 Si8-C7-Si12=112.2641 C7-Si12-C13=109.2928 C7-Si12-C14=111.45 C13-Si12-C14=104.799 C7-Si12-C15=109.8486 C13-Si12-C15=112.2962 C14-Si12-C15=109.084 C2-N3-C16=121.194 C4-N3-C16=119.5302 C2-C1-H17=117.5757 C6-C1-H17=121.1579 C1-C2-H18=121.4403 N3-C2-H18=116.9896 N3-C4-H19=116.6971 C5-C4-H19=121.9471 C4-C5-H20=117.8899 C6-C7-H21=105.4141 Si8-C7-H21=104.9487 Si12-C7-H21=106.2001 Si8-C9-H22=108.8578 Si8-C9-H23=116.1651 H22-C9-H23=106.7316 Si8-C9-H24=110.5232 H22-C9-H24=106.8454 H23-C9-H24=107.2777 Si8-C10-H25=106.7725 Si8-C10-H26=112.946 H25-C10-H26=106.9983 Si8-C10-H27=114.3999 H25-C10-H27=106.9224 H26-C10-H27=108.3679 Si8-C11-H28=108.9068 Si8-C11-H29=111.4059 H28-C11-H29=107.0063 Si8-C11-H30=114.4199 H28-C11-H30=107.1113 H29-C11-H30=107.6565 Si12-C13-H31=108.4534 Si12-C13-H32=114.1802 H31-C13-H32=107.0894 Si12-C13-H33=112.0599 H31-C13-H33=106.8446 H32-C13-H33=107.8553 Si12-C14-H34=108.4604 Si12-C14-H35=112.7355 H34-C14-H35=106.7899 Si12-C14-H36=114.0864 H34-C14-H36=106.1369 H35-C14-H36=108.1838 Si12-C15-H37=112.1149 Si12-C15-H38=112.7916 H37-C15-H38=107.4572 Si12-C15-H39=109.8635 H37-C15-H39=107.1238 H38-C15-H39=107.2092 N3-C16-H40=108.9882 N3-C16-H41=108.8039 H40-C16-H41=109.6873 N3-C16-H42=108.9999 H40-C16-H42=110.6294 H41-C16-H42=109.699 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.612826 1.220618 0.035107 2 6 0 2.971101 1.212092 0.196677 3 7 0 3.692191 0.099250 0.010595 4 6 0 3.067587 -1.036950 -0.353778 5 6 0 1.717685 -1.080431 -0.521723 6 6 0 0.914898 0.057147 -0.307935 7 6 0 -0.587068 0.027396 -0.603545 8 14 0 -1.373574 -1.653126 0.048295 9 6 0 -1.169480 -2.997860 -1.265030 10 6 0 -3.221539 -1.579227 0.388491 11 6 0 -0.535841 -2.138202 1.667892 12 14 0 -1.617793 1.581391 -0.060838 13 6 0 -3.338036 1.485696 -0.825349 14 6 0 -0.868674 3.188096 -0.749796 15 6 0 -1.675957 1.685533 1.818101 16 6 0 5.177231 0.099928 0.187364 17 1 0 1.104982 2.141678 0.187731 18 1 0 3.505817 2.096851 0.467844 19 1 0 3.685304 -1.895788 -0.510566 20 1 0 1.283598 -2.002469 -0.829906 21 1 0 -0.668058 -0.027235 -1.694760 22 1 0 -1.677518 -3.899513 -0.927328 23 1 0 -0.149499 -3.284165 -1.502603 24 1 0 -1.646270 -2.697146 -2.196579 25 1 0 -3.513508 -2.563119 0.754033 26 1 0 -3.808390 -1.385156 -0.503249 27 1 0 -3.508609 -0.861920 1.149256 28 1 0 -1.056578 -2.994770 2.091514 29 1 0 -0.593917 -1.336146 2.400771 30 1 0 0.508034 -2.417007 1.567100 31 1 0 -3.742646 2.493329 -0.889953 32 1 0 -4.043709 0.895674 -0.256084 33 1 0 -3.313433 1.089978 -1.839353 34 1 0 -1.678570 3.881087 -0.964824 35 1 0 -0.330159 3.034748 -1.682805 36 1 0 -0.207010 3.702206 -0.056605 37 1 0 -0.683298 1.783551 2.254036 38 1 0 -2.147636 0.819241 2.273171 39 1 0 -2.247342 2.560225 2.122427 40 1 0 5.438386 -0.599257 0.966849 41 1 0 5.493168 1.091224 0.468065 42 1 0 5.642261 -0.179575 -0.745593 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5670982 0.3055308 0.2295712 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1423.4632089396 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -1133.65829596 A.U. after 8 cycles Convg = 0.5633D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000525072 -0.008126931 -0.000562574 2 6 -0.000004139 -0.000018241 -0.000007521 3 7 0.000011530 0.000039158 0.000001582 4 6 0.000003149 -0.000002981 -0.000003609 5 6 -0.000005480 -0.000057822 -0.000010826 6 6 0.000225310 0.015180307 0.001002889 7 6 0.001295864 -0.012285000 -0.000846552 8 14 0.000001972 -0.000031624 0.000068567 9 6 -0.000000720 -0.000008787 -0.000028192 10 6 0.000047332 0.000005570 -0.000014756 11 6 -0.000017025 0.000014980 0.000001974 12 14 -0.000987153 0.005232401 0.000290939 13 6 -0.000031931 0.000005664 -0.000011641 14 6 -0.000000330 -0.000005718 -0.000006743 15 6 -0.000065345 0.000024229 0.000043351 16 6 -0.000006660 -0.000010175 0.000000631 17 1 -0.000020132 0.000006338 -0.000013987 18 1 -0.000001224 -0.000001767 0.000001118 19 1 -0.000000815 0.000002066 -0.000001040 20 1 0.000005719 -0.000002330 -0.000014807 21 1 0.000068247 -0.000021054 0.000016363 22 1 0.000005227 0.000007709 -0.000006280 23 1 -0.000014150 -0.000012490 0.000016980 24 1 -0.000005684 0.000004724 0.000005908 25 1 0.000012765 0.000012996 -0.000005524 26 1 0.000009167 -0.000017984 0.000016135 27 1 0.000003232 -0.000005743 0.000008480 28 1 0.000004327 0.000010538 0.000001664 29 1 0.000008398 -0.000004171 -0.000000338 30 1 0.000011851 0.000015780 0.000017522 31 1 0.000002463 0.000006982 -0.000010611 32 1 -0.000019425 0.000019208 0.000016935 33 1 0.000002210 0.000004548 0.000004318 34 1 -0.000002604 0.000002505 0.000001193 35 1 -0.000000765 -0.000003001 -0.000001191 36 1 0.000006123 0.000009308 0.000005569 37 1 0.000006333 0.000002748 0.000009726 38 1 -0.000009621 0.000029078 -0.000004230 39 1 -0.000011809 -0.000019836 0.000017912 40 1 -0.000009415 -0.000004210 0.000000056 41 1 -0.000001020 0.000008462 0.000001323 42 1 0.000009299 -0.000005436 -0.000000715 ------------------------------------------------------------------- Cartesian Forces: Max 0.015180307 RMS 0.001951654 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000034( 1) 3 N 2 -0.000009( 2) 1 -0.000137( 42) 4 C 3 0.000017( 3) 2 -0.000089( 43) 1 -0.000276( 82) 0 5 C 4 0.000026( 4) 3 -0.000026( 44) 2 -0.000132( 83) 0 6 C 1 -0.000001( 5) 2 -0.000133( 45) 3 -0.000282( 84) 0 7 C 6 -0.000069( 6) 1 0.000011( 46) 2 -0.000130( 85) 0 8 Si 7 0.000025( 7) 6 -0.000582( 47) 1 -0.000373( 86) 0 9 C 8 -0.000018( 8) 7 -0.000029( 48) 6 0.000017( 87) 0 10 C 8 -0.000010( 9) 7 0.000239( 49) 6 0.000084( 88) 0 11 C 8 -0.000019( 10) 7 -0.000045( 50) 6 -0.000148( 89) 0 12 Si 7 0.000020( 11) 6 -0.000500( 51) 1 0.018047( 90) 0 13 C 12 0.000005( 12) 7 0.000103( 52) 6 -0.000149( 91) 0 14 C 12 0.000000( 13) 7 -0.000024( 53) 6 0.000024( 92) 0 15 C 12 -0.000005( 14) 7 0.000050( 54) 6 0.000318( 93) 0 16 C 3 0.000001( 15) 2 -0.000019( 55) 1 -0.000003( 94) 0 17 H 1 0.000024( 16) 2 0.000006( 56) 3 0.000011( 95) 0 18 H 2 0.000002( 17) 1 0.000001( 57) 6 0.000003( 96) 0 19 H 4 -0.000001( 18) 3 0.000001( 58) 2 -0.000004( 97) 0 20 H 5 0.000012( 19) 4 0.000022( 59) 3 0.000004( 98) 0 21 H 7 -0.000004( 20) 6 -0.000030( 60) 1 0.000143( 99) 0 22 H 9 0.000002( 21) 8 0.000016( 61) 7 0.000015( 100) 0 23 H 9 0.000008( 22) 8 -0.000049( 62) 7 0.000008( 101) 0 24 H 9 0.000001( 23) 8 -0.000006( 63) 7 0.000017( 102) 0 25 H 10 0.000004( 24) 8 -0.000002( 64) 7 -0.000037( 103) 0 26 H 10 -0.000024( 25) 8 -0.000004( 65) 7 0.000017( 104) 0 27 H 10 -0.000001( 26) 8 -0.000014( 66) 7 -0.000015( 105) 0 28 H 11 -0.000004( 27) 8 -0.000014( 67) 7 0.000016( 106) 0 29 H 11 -0.000005( 28) 8 0.000013( 68) 7 0.000009( 107) 0 30 H 11 0.000022( 29) 8 -0.000027( 69) 7 -0.000009( 108) 0 31 H 13 0.000003( 30) 12 0.000024( 70) 7 0.000008( 109) 0 32 H 13 -0.000031( 31) 12 -0.000001( 71) 7 0.000015( 110) 0 33 H 13 0.000005( 32) 12 -0.000010( 72) 7 -0.000002( 111) 0 34 H 14 0.000001( 33) 12 0.000007( 73) 7 -0.000001( 112) 0 35 H 14 -0.000003( 34) 12 -0.000001( 74) 7 0.000000( 113) 0 36 H 14 -0.000004( 35) 12 0.000010( 75) 7 0.000020( 114) 0 37 H 15 0.000008( 36) 12 -0.000014( 76) 7 -0.000012( 115) 0 38 H 15 -0.000024( 37) 12 -0.000036( 77) 7 -0.000018( 116) 0 39 H 15 0.000004( 38) 12 0.000049( 78) 7 -0.000031( 117) 0 40 H 16 -0.000001( 39) 3 0.000001( 79) 2 -0.000020( 118) 0 41 H 16 0.000001( 40) 3 0.000002( 80) 2 -0.000016( 119) 0 42 H 16 0.000000( 41) 3 -0.000001( 81) 2 -0.000021( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.018047102 RMS 0.001650597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 82 out of a maximum of 130 on scan point 19 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 62 63 65 64 66 67 68 69 70 71 72 73 74 75 77 76 79 78 80 81 82 Trust test= 3.62D-01 RLast= 2.62D-02 DXMaxT set to 1.02D-01 Eigenvalues --- -0.00004 0.00050 0.00342 0.00389 0.00622 Eigenvalues --- 0.00736 0.01597 0.03259 0.03657 0.04196 Eigenvalues --- 0.05995 0.07516 0.07827 0.07922 0.08024 Eigenvalues --- 0.08243 0.08287 0.08375 0.08474 0.08968 Eigenvalues --- 0.09046 0.09339 0.09612 0.09702 0.10080 Eigenvalues --- 0.10633 0.11838 0.13179 0.14108 0.15913 Eigenvalues --- 0.17182 0.17804 0.18317 0.18505 0.18754 Eigenvalues --- 0.18959 0.19596 0.19837 0.20035 0.20190 Eigenvalues --- 0.20673 0.21776 0.22057 0.22700 0.23265 Eigenvalues --- 0.23590 0.24509 0.26902 0.28437 0.29511 Eigenvalues --- 0.30033 0.30210 0.30378 0.30753 0.31230 Eigenvalues --- 0.31719 0.31763 0.31994 0.32506 0.32693 Eigenvalues --- 0.33141 0.33332 0.33396 0.33727 0.33936 Eigenvalues --- 0.34153 0.34268 0.34740 0.35118 0.35182 Eigenvalues --- 0.35663 0.36405 0.36620 0.37436 0.37622 Eigenvalues --- 0.38183 0.38388 0.38414 0.38427 0.38465 Eigenvalues --- 0.38499 0.38528 0.38553 0.38626 0.38641 Eigenvalues --- 0.38698 0.38853 0.39139 0.39289 0.39392 Eigenvalues --- 0.39563 0.40021 0.40228 0.40625 0.40823 Eigenvalues --- 0.41176 0.41256 0.41308 0.41328 0.41612 Eigenvalues --- 0.43239 0.44670 0.46621 0.47276 0.49134 Eigenvalues --- 0.51375 0.51790 0.54030 0.56295 0.58117 Eigenvalues --- 0.61627 0.68873 0.74385 0.79359 0.83998 Eigenvalues --- 1.16441 2.15509 3.50419 24.157721000.00000 RFO step: Lambda=-4.77187661D-05. Quartic linear search produced a step of -0.38204. Maximum step size ( 0.102) exceeded in Quadratic search. -- Step size scaled by 0.025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.58491 -0.00003 -0.00001 -0.00002 -0.00002 2.58489 r2 2.53041 -0.00001 0.00000 0.00001 0.00001 2.53042 r3 2.54507 0.00002 0.00000 -0.00004 -0.00004 2.54503 r4 2.57192 0.00003 0.00000 0.00005 0.00005 2.57198 r5 2.64457 0.00000 -0.00001 0.00015 0.00014 2.64471 r6 2.89330 -0.00007 -0.00002 0.00039 0.00037 2.89367 r7 3.71640 0.00003 -0.00001 0.00031 0.00030 3.71670 r8 3.57292 -0.00002 -0.00002 0.00023 0.00021 3.57314 r9 3.55357 -0.00001 -0.00006 -0.00009 -0.00016 3.55342 r10 3.56562 -0.00002 0.00003 -0.00017 -0.00014 3.56548 r11 3.67007 0.00002 -0.00010 0.00002 -0.00007 3.67000 r12 3.56196 0.00001 0.00013 -0.00110 -0.00097 3.56099 r13 3.59413 0.00000 -0.00004 0.00037 0.00032 3.59445 r14 3.55783 -0.00001 -0.00002 -0.00006 -0.00007 3.55775 r15 2.82613 0.00000 0.00000 0.00001 0.00001 2.82614 r16 2.00841 0.00002 0.00000 0.00007 0.00006 2.00847 r17 2.01967 0.00000 0.00000 0.00000 0.00000 2.01967 r18 2.02100 0.00000 0.00000 0.00001 0.00001 2.02101 r19 2.01197 0.00001 0.00000 -0.00009 -0.00008 2.01189 r20 2.07035 0.00000 0.00000 -0.00001 -0.00001 2.07034 r21 2.05722 0.00000 0.00000 -0.00003 -0.00003 2.05719 r22 2.05170 0.00001 0.00000 0.00004 0.00004 2.05174 r23 2.05758 0.00000 0.00000 -0.00002 -0.00001 2.05757 r24 2.05877 0.00000 0.00001 -0.00004 -0.00004 2.05873 r25 2.05038 -0.00002 -0.00003 0.00003 0.00000 2.05038 r26 2.04903 0.00000 0.00001 0.00008 0.00010 2.04912 r27 2.05653 0.00000 -0.00001 -0.00002 -0.00003 2.05650 r28 2.05605 -0.00001 0.00000 0.00002 0.00002 2.05607 r29 2.05065 0.00002 0.00003 0.00010 0.00013 2.05078 r30 2.05556 0.00000 -0.00004 0.00031 0.00027 2.05583 r31 2.04419 -0.00003 0.00004 -0.00085 -0.00080 2.04339 r32 2.05746 0.00000 0.00001 0.00041 0.00042 2.05788 r33 2.05486 0.00000 0.00001 -0.00001 0.00000 2.05486 r34 2.05626 0.00000 0.00000 -0.00009 -0.00009 2.05618 r35 2.05505 0.00000 -0.00003 0.00018 0.00015 2.05520 r36 2.05713 0.00001 0.00000 0.00005 0.00005 2.05718 r37 2.05280 -0.00002 -0.00001 -0.00009 -0.00009 2.05270 r38 2.05640 0.00000 0.00000 -0.00002 -0.00001 2.05639 r39 2.03938 0.00000 0.00000 -0.00006 -0.00006 2.03932 r40 2.03642 0.00000 0.00000 -0.00001 -0.00001 2.03641 r41 2.03949 0.00000 0.00000 0.00007 0.00007 2.03956 a1 2.12175 -0.00014 0.00000 0.00000 0.00000 2.12175 a2 2.08171 -0.00009 0.00000 -0.00004 -0.00004 2.08167 a3 2.11803 -0.00003 -0.00001 0.00005 0.00004 2.11807 a4 2.11646 -0.00013 -0.00001 0.00002 0.00002 2.11648 a5 2.15642 0.00001 0.00003 -0.00020 -0.00017 2.15625 a6 1.92297 -0.00058 -0.00016 -0.00164 -0.00179 1.92117 a7 1.91172 -0.00003 0.00012 0.00080 0.00092 1.91264 a8 2.00357 0.00024 0.00029 0.00122 0.00151 2.00508 a9 1.90353 -0.00004 -0.00048 -0.00131 -0.00179 1.90173 a10 2.03883 -0.00050 0.00011 -0.00109 -0.00099 2.03784 a11 1.90752 0.00010 -0.00037 0.00175 0.00137 1.90889 a12 1.94517 -0.00002 0.00001 -0.00149 -0.00147 1.94370 a13 1.91722 0.00005 0.00018 0.00092 0.00110 1.91832 a14 2.11523 -0.00002 0.00000 0.00005 0.00005 2.11528 a15 2.05208 0.00001 0.00001 -0.00015 -0.00014 2.05194 a16 2.11953 0.00000 0.00000 -0.00002 -0.00002 2.11951 a17 2.03675 0.00000 0.00000 -0.00001 -0.00001 2.03673 a18 2.05757 0.00002 0.00001 -0.00010 -0.00009 2.05748 a19 1.83982 -0.00003 -0.00007 -0.00019 -0.00027 1.83956 a20 1.89993 0.00002 0.00009 -0.00070 -0.00061 1.89932 a21 2.02746 -0.00005 -0.00004 -0.00054 -0.00058 2.02688 a22 1.92899 -0.00001 -0.00009 0.00123 0.00114 1.93013 a23 1.86353 0.00000 -0.00001 -0.00001 -0.00002 1.86351 a24 1.97128 0.00000 -0.00013 -0.00120 -0.00133 1.96995 a25 1.99666 -0.00001 0.00011 0.00065 0.00075 1.99741 a26 1.90078 -0.00001 0.00008 0.00042 0.00051 1.90129 a27 1.94440 0.00001 0.00015 0.00024 0.00040 1.94480 a28 1.99700 -0.00003 -0.00022 -0.00079 -0.00102 1.99599 a29 1.89287 0.00002 0.00041 -0.00146 -0.00105 1.89181 a30 1.99282 0.00000 -0.00045 0.00441 0.00396 1.99678 a31 1.95581 -0.00001 0.00010 -0.00332 -0.00323 1.95259 a32 1.89299 0.00001 0.00000 0.00044 0.00044 1.89343 a33 1.96761 0.00000 -0.00014 0.00049 0.00036 1.96796 a34 1.99118 0.00001 0.00020 -0.00110 -0.00090 1.99028 a35 1.95677 -0.00001 -0.00009 -0.00024 -0.00033 1.95644 a36 1.96858 -0.00004 -0.00016 -0.00033 -0.00049 1.96810 a37 1.91748 0.00005 0.00024 0.00050 0.00074 1.91822 a38 1.90220 0.00000 0.00000 -0.00008 -0.00007 1.90213 a39 1.89899 0.00000 0.00000 -0.00001 -0.00001 1.89898 a40 1.90241 0.00000 0.00000 0.00007 0.00006 1.90247 d1 0.00855 -0.00028 -0.00005 -0.00019 -0.00024 0.00831 d2 -0.01319 -0.00013 0.00001 0.00010 0.00012 -0.01307 d3 0.02132 -0.00028 -0.00012 -0.00059 -0.00071 0.02062 d4 3.22391 -0.00013 -0.00016 -0.00098 -0.00114 3.22278 d6 4.79534 0.00002 0.00002 0.00401 0.00403 4.79937 d7 2.73815 0.00008 -0.00001 0.00424 0.00423 2.74238 d8 0.64496 -0.00015 -0.00029 0.00281 0.00251 0.64747 d10 2.94153 -0.00015 0.00010 -0.00426 -0.00416 2.93737 d11 0.92812 0.00002 0.00020 -0.00110 -0.00090 0.92722 d12 5.09915 0.00032 0.00033 -0.00064 -0.00031 5.09884 d13 3.13983 0.00000 0.00004 -0.00206 -0.00202 3.13782 d14 3.15399 0.00001 0.00006 0.00017 0.00023 3.15422 d15 3.15204 0.00000 -0.00005 -0.00028 -0.00033 3.15171 d16 3.12041 0.00000 0.00002 0.00021 0.00023 3.12063 d17 3.12017 0.00000 0.00004 0.00027 0.00031 3.12048 d18 8.07429 0.00014 -0.00003 0.00057 0.00055 8.07484 d19 3.21984 0.00001 -0.00183 0.02116 0.01934 3.23918 d20 1.11762 0.00001 -0.00198 0.02295 0.02097 1.13859 d21 5.26283 0.00002 -0.00183 0.02147 0.01965 5.28248 d22 3.15689 -0.00004 -0.00007 0.00165 0.00158 3.15847 d23 1.10903 0.00002 0.00007 0.00275 0.00283 1.11186 d24 5.21759 -0.00002 0.00008 0.00255 0.00263 5.22022 d25 3.01614 0.00002 -0.00049 0.00830 0.00781 3.02395 d26 0.96020 0.00001 -0.00069 0.00762 0.00693 0.96713 d27 5.10716 -0.00001 -0.00062 0.00799 0.00738 5.11453 d28 3.56172 0.00001 0.00412 -0.04626 -0.04213 3.51959 d29 1.47951 0.00001 0.00412 -0.04778 -0.04366 1.43585 d30 5.61597 0.00000 0.00446 -0.04955 -0.04509 5.57088 d31 2.55278 0.00000 0.00278 -0.00998 -0.00720 2.54558 d32 0.49261 0.00000 0.00285 -0.01035 -0.00750 0.48511 d33 4.61308 0.00002 0.00286 -0.00993 -0.00708 4.60600 d34 1.05760 -0.00001 0.00057 -0.00681 -0.00624 1.05135 d35 -1.06238 -0.00002 0.00068 -0.00663 -0.00595 -1.06833 d36 3.13445 -0.00003 0.00064 -0.00666 -0.00602 3.12843 d37 -4.19532 -0.00002 -0.00159 0.02086 0.01927 -4.17604 d38 0.00093 -0.00002 -0.00160 0.02151 0.01991 0.02084 d39 -2.08637 -0.00002 -0.00158 0.02094 0.01937 -2.06701 d5 10.04181 -0.00037 -0.00016 -0.00087 -0.00102 10.04079 d9 6.02139 0.01805 0.00000 0.00000 0.00000 6.02139 Item Value Threshold Converged? Maximum Force 0.000582 0.002500 YES RMS Force 0.000102 0.001667 YES Maximum Displacement 0.045093 0.010000 NO RMS Displacement 0.008479 0.006667 NO Predicted change in Energy=-2.765116D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.367865( 1) 3 3 N 2 1.339041( 2) 1 121.567( 42) 4 4 C 3 1.346773( 3) 2 119.271( 43) 1 0.476( 82) 0 5 5 C 4 1.361031( 4) 3 121.356( 44) 2 -0.749( 83) 0 6 6 C 1 1.399520( 5) 2 121.265( 45) 3 1.181( 84) 0 7 7 C 6 1.531263( 6) 1 123.544( 46) 2 184.652( 85) 0 8 8 Si 7 1.966792( 7) 6 110.075( 47) 1 575.295( 86) 0 9 9 C 8 1.890822( 8) 7 109.586( 48) 6 274.983( 87) 0 10 10 C 8 1.880389( 9) 7 114.883( 49) 6 157.127( 88) 0 11 11 C 8 1.886770( 10) 7 108.961( 50) 6 37.097( 89) 0 12 12 Si 7 1.942082( 11) 6 116.760( 51) 1 345.000( 90) 0 13 13 C 12 1.884395( 12) 7 109.371( 52) 6 168.299( 91) 0 14 14 C 12 1.902103( 13) 7 111.366( 53) 6 53.126( 92) 0 15 15 C 12 1.882682( 14) 7 109.912( 54) 6 292.142( 93) 0 16 16 C 3 1.495527( 15) 2 121.197( 55) 1 179.784( 94) 0 17 17 H 1 1.062836( 16) 2 117.568( 56) 3 180.724( 95) 0 18 18 H 2 1.068764( 17) 1 121.439( 57) 6 180.580( 96) 0 19 19 H 4 1.069471( 18) 3 116.696( 58) 2 178.799( 97) 0 20 20 H 5 1.064646( 19) 4 117.885( 59) 3 178.790( 98) 0 21 21 H 7 1.095575( 20) 6 105.399( 60) 1 462.654( 99) 0 22 22 H 9 1.088619( 21) 8 108.823( 61) 7 185.591(100) 0 23 23 H 9 1.085732( 22) 8 116.132( 62) 7 65.237(101) 0 24 24 H 9 1.088818( 23) 8 110.588( 63) 7 302.664(102) 0 25 25 H 10 1.089435( 24) 8 106.771( 64) 7 180.967(103) 0 26 26 H 10 1.085016( 25) 8 112.870( 65) 7 63.705(104) 0 27 27 H 10 1.084349( 26) 8 114.443( 66) 7 299.097(105) 0 28 28 H 11 1.088251( 27) 8 108.936( 67) 7 173.260(106) 0 29 29 H 11 1.088028( 28) 8 111.429( 68) 7 55.412(107) 0 30 30 H 11 1.085228( 29) 8 114.362( 69) 7 293.041(108) 0 31 31 H 13 1.087898( 30) 12 108.393( 70) 7 201.658(109) 0 32 32 H 13 1.081315( 31) 12 114.407( 71) 7 82.268(110) 0 33 33 H 13 1.088985( 32) 12 111.875( 72) 7 319.188(111) 0 34 34 H 14 1.087384( 33) 12 108.486( 73) 7 145.851(112) 0 35 35 H 14 1.088082( 34) 12 112.756( 74) 7 27.795(113) 0 36 36 H 14 1.087566( 35) 12 114.035( 75) 7 263.905(114) 0 37 37 H 15 1.088611( 36) 12 112.096( 76) 7 60.238(115) 0 38 38 H 15 1.086245( 37) 12 112.764( 77) 7 -61.211(116) 0 39 39 H 15 1.088194( 38) 12 109.906( 78) 7 179.246(117) 0 40 40 H 16 1.079164( 39) 3 108.984( 79) 2 -239.270(118) 0 41 41 H 16 1.077620( 40) 3 108.803( 80) 2 1.194(119) 0 42 42 H 16 1.079287( 41) 3 109.003( 81) 2 -118.431(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.367865 3 7 0 1.140897 0.000000 2.068853 4 6 0 2.316944 0.009763 1.412640 5 6 0 2.369163 0.004431 0.052621 6 6 0 1.196017 -0.024660 -0.726354 7 6 0 1.261203 0.077517 -2.252813 8 14 0 2.726517 -1.038679 -2.942184 9 6 0 4.347020 -0.066385 -2.880350 10 6 0 2.543398 -1.563825 -4.738444 11 6 0 2.831188 -2.616871 -1.913468 12 14 0 -0.399870 -0.201476 -3.219602 13 6 0 -0.171921 0.317740 -5.016654 14 6 0 -1.781667 0.929273 -2.563830 15 6 0 -0.943883 -1.996315 -3.054992 16 6 0 1.131224 0.004829 3.564341 17 1 0 -0.942093 0.011901 -0.491875 18 1 0 -0.911814 0.009573 1.925323 19 1 0 3.201901 0.029388 2.012836 20 1 0 3.328127 0.032576 -0.408970 21 1 0 1.568848 1.107883 -2.462538 22 1 0 5.129043 -0.656530 -3.354966 23 1 0 4.710378 0.195059 -1.891193 24 1 0 4.260650 0.858308 -3.448687 25 1 0 3.407811 -2.183453 -4.974493 26 1 0 2.557520 -0.725022 -5.426537 27 1 0 1.661372 -2.160176 -4.943888 28 1 0 3.559609 -3.286293 -2.366864 29 1 0 1.879986 -3.144856 -1.897626 30 1 0 3.138248 -2.460867 -0.884343 31 1 0 -1.151789 0.526996 -5.440439 32 1 0 0.291431 -0.432045 -5.643049 33 1 0 0.411190 1.233332 -5.103608 34 1 0 -2.420249 1.212206 -3.397237 35 1 0 -1.400659 1.852660 -2.132423 36 1 0 -2.431674 0.455539 -1.831801 37 1 0 -1.112809 -2.279493 -2.017519 38 1 0 -0.222187 -2.694003 -3.470099 39 1 0 -1.881529 -2.149413 -3.585603 40 1 0 1.648666 -0.872226 3.921587 41 1 0 0.109073 -0.013315 3.905139 42 1 0 1.616553 0.902398 3.916033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367865 0.000000 3 N 2.362583 1.339041 0.000000 4 C 2.713646 2.317397 1.346773 0.000000 5 C 2.369751 2.709764 2.360900 1.361031 0.000000 6 C 1.399520 2.411808 2.795859 2.415151 1.408516 7 C 2.582985 3.834834 4.324035 3.815066 2.558895 8 Si 4.143573 5.204735 5.357568 4.497941 3.191338 9 C 5.215113 6.078513 5.897308 4.749397 3.538256 10 C 5.600650 6.797164 7.124033 6.353211 5.044213 11 C 4.304068 5.062686 5.056083 4.269268 3.309108 12 Si 3.250589 4.609267 5.512015 5.374325 4.291548 13 C 5.029646 6.394732 7.213104 6.901096 5.679157 14 C 3.257470 4.415441 5.555780 5.784153 4.993049 15 C 3.769505 4.943466 5.880933 5.883628 4.963519 16 C 3.739548 2.470667 1.495527 2.456780 3.723529 17 H 1.062836 2.084781 3.300957 3.774719 3.355733 18 H 2.130344 1.068764 2.057745 3.269208 3.777810 19 H 3.782134 3.266347 2.061974 1.069471 2.129910 20 H 3.353319 3.772882 3.305245 2.083572 1.064646 21 H 3.122944 4.284936 4.684448 4.096647 2.860793 22 H 6.163920 7.003088 6.764181 5.575116 4.434575 23 H 5.079599 5.731245 5.334905 4.083892 3.048941 24 H 5.548267 6.487604 6.396311 5.303821 4.070134 25 H 6.412973 7.523706 7.714603 6.840735 5.580099 26 H 6.042671 7.295921 7.662464 6.882741 5.530710 27 H 5.645223 6.874936 7.356344 6.748619 5.491047 28 H 5.391899 6.117085 6.027061 5.166512 4.254401 29 H 4.126191 4.907943 5.115597 4.593519 3.736411 30 H 4.084915 4.580056 4.332049 3.471986 2.747196 31 H 5.585939 6.925124 7.869155 7.698333 6.545524 32 H 5.667062 7.030257 7.770565 7.353954 6.078498 33 H 5.266593 6.600769 7.314218 6.898587 5.650713 34 H 4.343762 5.480260 6.635461 6.857243 6.024841 35 H 3.153003 4.200740 5.248103 5.457501 4.733068 36 H 3.078319 4.044554 5.309038 5.768404 5.177121 37 H 3.241113 4.230279 5.193623 5.363757 4.650368 38 H 4.398705 5.541924 6.308379 6.131776 5.138696 39 H 4.584395 5.718127 6.762242 6.875438 5.995340 40 H 4.342548 3.162336 2.109794 2.742137 4.031940 41 H 3.906685 2.539652 2.106367 3.329831 4.466566 42 H 4.331614 3.149718 2.110129 2.748513 4.037167 6 7 8 9 10 6 C 0.000000 7 C 1.531263 0.000000 8 Si 2.877597 1.966792 0.000000 9 C 3.817101 3.152265 1.890822 0.000000 10 C 4.503480 3.242898 1.880389 2.991302 0.000000 11 C 3.286728 3.136835 1.886770 3.120511 3.028567 12 Si 2.965537 1.942082 3.248410 4.760914 3.581299 13 C 4.516101 3.122558 3.813692 5.013200 3.315214 14 C 3.626695 3.175103 4.933530 6.217099 5.445243 15 C 3.726816 3.131561 3.794948 5.634606 3.896433 16 C 4.291285 5.819060 6.780024 7.202809 8.566863 17 H 2.151240 2.821298 4.535023 5.803935 5.715323 18 H 3.387553 4.709930 6.166758 7.124296 7.669411 19 H 3.395534 4.686618 5.091068 5.026305 6.967907 20 H 2.156363 2.770190 2.815439 2.675006 4.680667 21 H 2.106179 1.095575 2.485555 3.044948 3.642460 22 H 4.772583 4.088245 2.467500 1.088619 3.069650 23 H 3.708889 3.470071 2.561718 1.085732 3.987018 24 H 4.193173 3.322112 2.491720 1.088818 3.237152 25 H 5.253485 4.138532 2.430010 3.122423 1.089435 26 H 4.943270 3.520941 2.509771 3.181066 1.085016 27 H 4.750219 3.522682 2.529646 3.981815 1.084349 28 H 4.349263 4.075646 2.465117 3.354324 3.102253 29 H 3.402252 3.300414 2.498739 4.065586 3.318135 30 H 3.119668 3.440843 2.535123 3.343459 4.001578 31 H 5.295198 4.023123 4.871742 6.094510 4.303340 32 H 5.015788 3.562837 3.686776 4.920773 2.677796 33 H 4.621563 3.191467 3.898015 4.703498 3.536062 34 H 4.662707 4.018745 5.635846 6.906366 5.843199 35 H 3.499156 3.201740 5.103836 6.105567 5.832607 36 H 3.822662 3.735973 5.483846 6.879138 6.105550 37 H 3.475926 3.353623 4.139450 5.954163 4.613401 38 H 4.082259 3.370987 3.422521 5.303756 3.245684 39 H 4.707566 4.075820 4.783493 6.605392 4.609983 40 H 4.746221 6.259022 6.949879 7.361851 8.733556 41 H 4.757342 6.265463 7.401906 8.000367 9.112713 42 H 4.752688 6.233889 7.213525 7.388154 9.046617 11 12 13 14 15 11 C 0.000000 12 Si 4.240266 0.000000 13 C 5.221146 1.884395 0.000000 14 C 5.854617 1.902103 2.996932 0.000000 15 C 3.992409 1.882682 3.130319 3.082562 0.000000 16 C 6.306312 6.957635 8.685020 6.847920 7.219849 17 H 4.813421 2.789271 4.600036 2.416497 3.256149 18 H 5.970309 5.174638 6.988094 4.664225 5.369186 19 H 4.749313 6.356450 7.802535 6.825805 6.853749 20 H 3.087075 4.674655 5.793308 5.617606 5.419217 21 H 3.970991 2.482623 3.190315 3.356801 4.037433 22 H 3.346788 5.549259 5.640091 7.134324 6.226190 23 H 3.382130 5.294955 5.798311 6.567965 6.174725 24 H 4.059203 4.784984 4.732697 6.107176 5.949037 25 H 3.144872 4.637490 4.367176 6.513912 4.759910 26 H 3.999455 3.727039 2.950458 5.455303 4.415907 27 H 3.280318 3.325415 3.083233 5.202296 3.222132 28 H 1.088251 5.091240 5.825355 6.807277 4.734871 29 H 1.088028 3.950803 5.091977 5.518157 3.260810 30 H 1.085228 4.803807 5.979454 6.206391 4.646646 31 H 6.179606 2.455233 1.087898 2.972112 3.478603 32 H 5.013342 2.530643 1.081315 3.953797 3.266647 33 H 5.554947 2.503192 1.088985 3.369206 4.057545 34 H 6.666408 2.472242 2.911625 1.087384 3.548436 35 H 6.158992 2.530417 3.490640 1.088082 3.984268 36 H 6.094595 2.546740 3.907526 1.087566 3.117900 37 H 3.959768 2.504284 4.077462 3.322952 1.088611 38 H 3.428141 2.511376 3.385993 4.047398 1.086245 39 H 5.022376 2.474617 3.325283 3.245351 1.088194 40 H 6.204032 7.459422 9.199060 7.554682 7.527120 41 H 6.931421 7.145373 8.932354 6.805214 7.313305 42 H 6.916912 7.496785 9.128711 7.316916 7.972049 16 17 18 19 20 16 C 0.000000 17 H 4.555390 0.000000 18 H 2.619238 2.417388 0.000000 19 H 2.587561 4.842165 4.114693 0.000000 20 H 4.540302 4.271075 4.840099 2.425095 0.000000 21 H 6.142598 3.374835 5.158807 4.884566 2.910067 22 H 8.018525 6.745575 8.050906 5.744358 3.520946 23 H 6.527586 5.825982 6.797738 4.188603 2.033225 24 H 7.726855 6.043813 7.506978 5.624615 3.285014 25 H 9.104016 6.620809 8.430657 7.332246 5.075543 26 H 9.132518 6.094361 8.162460 7.505240 5.132618 27 H 8.795354 5.596103 7.649520 7.454088 5.305819 28 H 7.204701 5.887188 7.019916 5.504858 3.860288 29 H 6.349350 4.461545 5.688542 5.207206 3.795957 30 H 5.467960 4.787254 5.513647 3.820873 2.545445 31 H 9.304347 4.979717 7.387812 8.646013 6.754982 32 H 9.255924 5.315380 7.676137 8.203433 6.069018 33 H 8.784133 4.958967 7.256294 7.738302 5.655967 34 H 7.907862 3.473731 5.661391 7.891547 6.585218 35 H 6.502156 2.508003 4.483441 6.456861 5.352049 36 H 6.481954 2.052089 4.077357 6.833740 5.947996 37 H 6.435136 2.758119 4.563576 6.339670 5.258803 38 H 7.654983 4.087787 6.074166 7.014543 5.423051 39 H 8.052275 3.889084 5.997656 7.869622 6.480170 40 H 1.079164 5.193491 3.364327 2.620835 4.732122 41 H 1.077620 4.520986 2.227646 3.626047 5.382931 42 H 1.079287 5.173906 3.339566 2.626335 4.731990 21 22 23 24 25 21 H 0.000000 22 H 4.072415 0.000000 23 H 3.320978 1.744452 0.000000 24 H 2.877599 1.748607 1.751555 0.000000 25 H 4.530408 2.813717 4.106183 3.508238 0.000000 26 H 3.622472 3.302851 4.240284 3.052782 1.747672 27 H 4.104371 4.100045 4.915539 4.254776 1.746862 28 H 4.825045 3.217938 3.697343 4.340452 2.835318 29 H 4.301362 4.344189 4.377921 4.909040 3.567303 30 H 4.205911 3.650051 3.246426 4.341955 4.108400 31 H 4.075192 6.723003 6.860928 5.776793 5.324809 32 H 3.757501 5.356136 5.830675 4.715392 3.636787 33 H 2.886375 5.374705 5.466318 4.206868 4.546518 34 H 4.098468 7.777259 7.358573 6.690463 6.927086 35 H 3.079227 7.101243 6.336451 5.896754 6.891223 36 H 4.102140 7.792378 7.147047 6.896647 7.137252 37 H 4.343229 6.586614 6.328418 6.384990 5.402677 38 H 4.321726 5.727147 5.930415 5.719720 3.962417 39 H 4.876100 7.171472 7.198668 6.840431 5.468756 40 H 6.684628 8.068939 6.655944 8.008629 9.162650 41 H 6.628373 8.850025 7.403573 8.489645 9.717975 42 H 6.382058 8.224067 6.617852 7.825107 9.579799 26 27 28 29 30 26 H 0.000000 27 H 1.759459 0.000000 28 H 4.114109 3.393007 0.000000 29 H 4.332188 3.208909 1.749663 0.000000 30 H 4.897134 4.330298 1.748353 1.754368 0.000000 31 H 3.914935 3.921903 6.795977 5.935122 6.934677 32 H 2.295184 2.313439 5.437013 4.889892 5.904724 33 H 2.923382 3.619994 6.150554 5.621762 6.235875 34 H 5.713938 5.515860 7.553599 6.302765 7.120603 35 H 5.758716 5.777821 7.146192 5.982719 6.384818 36 H 6.261621 5.768888 7.084000 5.617614 6.358233 37 H 5.244911 4.034098 4.792408 3.117699 4.403234 38 H 3.928270 2.450473 3.983706 2.663658 4.246529 39 H 5.012293 3.794364 5.690677 4.241364 5.708938 40 H 9.393354 8.958550 7.001716 6.251528 5.276325 41 H 9.673758 9.237095 7.871251 6.827501 6.172969 42 H 9.529823 9.374410 7.797140 7.088603 6.055635 31 32 33 34 35 31 H 0.000000 32 H 1.744618 0.000000 33 H 1.747933 1.754655 0.000000 34 H 2.500636 3.885928 3.305933 0.000000 35 H 3.572435 4.517470 3.534729 1.746281 0.000000 36 H 3.829553 4.767464 4.403585 1.738754 1.762190 37 H 4.426542 4.304581 4.917972 3.975548 4.143760 38 H 3.888602 3.178359 4.300404 4.482773 4.883678 39 H 3.337080 3.450246 4.359342 3.409719 4.284805 40 H 9.871570 9.670476 9.349805 8.629375 7.305780 41 H 9.445715 9.559104 9.099611 7.824581 6.497177 42 H 9.764641 9.742316 9.105841 8.359167 6.825716 36 37 38 39 40 36 H 0.000000 37 H 3.042087 0.000000 38 H 4.181562 1.753572 0.000000 39 H 3.188143 1.751210 1.750238 0.000000 40 H 7.177298 6.699189 7.839387 8.393532 0.000000 41 H 6.291876 6.458052 7.854296 8.039691 1.763049 42 H 7.044531 7.265046 8.418433 8.821830 1.774923 41 42 41 H 0.000000 42 H 1.763843 0.000000 Interatomic angles: C1-C2-N3=121.5673 C2-N3-C4=119.2711 N3-C4-C5=121.3565 C2-C1-C6=121.2653 C1-C6-C7=123.5441 C6-C7-Si8=110.0752 C7-Si8-C9=109.5862 C7-Si8-C10=114.8829 C9-Si8-C10=104.9697 C7-Si8-C11=108.9614 C9-Si8-C11=111.3918 C10-Si8-C11=107.0158 C6-C7-Si12=116.7599 Si8-C7-Si12=112.4088 C7-Si12-C13=109.3714 C7-Si12-C14=111.3656 C13-Si12-C14=104.6469 C7-Si12-C15=109.9119 C13-Si12-C15=112.3965 C14-Si12-C15=109.0672 C2-N3-C16=121.1966 C4-N3-C16=119.5287 C2-C1-H17=117.5676 C6-C1-H17=121.1655 C1-C2-H18=121.4391 N3-C2-H18=116.991 N3-C4-H19=116.6963 C5-C4-H19=121.9456 C4-C5-H20=117.8848 C6-C7-H21=105.3989 Si8-C7-H21=104.918 Si12-C7-H21=106.2594 Si8-C9-H22=108.823 Si8-C9-H23=116.1318 H22-C9-H23=106.6979 Si8-C9-H24=110.5884 H22-C9-H24=106.8461 H23-C9-H24=107.313 Si8-C10-H25=106.7711 Si8-C10-H26=112.8696 H25-C10-H26=106.9755 Si8-C10-H27=114.4431 H25-C10-H27=106.9511 H26-C10-H27=108.3969 Si8-C11-H28=108.9358 Si8-C11-H29=111.4286 H28-C11-H29=107.0218 Si8-C11-H30=114.3616 H28-C11-H30=107.1052 H29-C11-H30=107.6568 Si12-C13-H31=108.393 Si12-C13-H32=114.4072 H31-C13-H32=107.0779 Si12-C13-H33=111.875 H31-C13-H33=106.8259 H32-C13-H33=107.8959 Si12-C14-H34=108.4856 Si12-C14-H35=112.7558 H34-C14-H35=106.7805 Si12-C14-H36=114.0347 H34-C14-H36=106.1544 H35-C14-H36=108.1842 Si12-C15-H37=112.0958 Si12-C15-H38=112.7636 H37-C15-H38=107.4706 Si12-C15-H39=109.9056 H37-C15-H39=107.1214 H38-C15-H39=107.2041 N3-C16-H40=108.9841 N3-C16-H41=108.8035 H40-C16-H41=109.6593 N3-C16-H42=109.0034 H40-C16-H42=110.634 H41-C16-H42=109.7233 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.610023 1.221678 0.033564 2 6 0 2.968242 1.213664 0.195532 3 7 0 3.689642 0.100750 0.011048 4 6 0 3.065330 -1.036075 -0.351802 5 6 0 1.715442 -1.080113 -0.519939 6 6 0 0.912501 0.057750 -0.309060 7 6 0 -0.589846 0.027396 -0.603678 8 14 0 -1.371772 -1.655452 0.048151 9 6 0 -1.161135 -3.001829 -1.262616 10 6 0 -3.220589 -1.590596 0.385097 11 6 0 -0.531769 -2.134762 1.668200 12 14 0 -1.619222 1.581729 -0.059514 13 6 0 -3.338071 1.492959 -0.826731 14 6 0 -0.867106 3.187033 -0.748945 15 6 0 -1.676877 1.686915 1.819344 16 6 0 5.174930 0.102526 0.185736 17 1 0 1.102066 2.142956 0.184715 18 1 0 3.502618 2.098820 0.466081 19 1 0 3.683246 -1.895038 -0.507151 20 1 0 1.281697 -2.002775 -0.826585 21 1 0 -0.671266 -0.027786 -1.694829 22 1 0 -1.683747 -3.898014 -0.932738 23 1 0 -0.140432 -3.299211 -1.482945 24 1 0 -1.619700 -2.696857 -2.201889 25 1 0 -3.507919 -2.575193 0.752355 26 1 0 -3.805835 -1.402809 -0.509041 27 1 0 -3.513633 -0.872574 1.142978 28 1 0 -1.043735 -2.997641 2.089651 29 1 0 -0.598664 -1.334711 2.402535 30 1 0 0.515089 -2.402486 1.567540 31 1 0 -3.756276 2.497015 -0.849086 32 1 0 -4.037064 0.869786 -0.286077 33 1 0 -3.304829 1.142317 -1.857184 34 1 0 -1.675880 3.879147 -0.970910 35 1 0 -0.322744 3.031608 -1.678157 36 1 0 -0.209853 3.702936 -0.052769 37 1 0 -0.683452 1.778343 2.255030 38 1 0 -2.154264 0.823692 2.274178 39 1 0 -2.242413 2.565253 2.124071 40 1 0 5.439021 -0.608941 0.952982 41 1 0 5.488495 1.089659 0.483243 42 1 0 5.639452 -0.159896 -0.752462 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5663159 0.3058698 0.2296135 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1423.4565848461 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65829045 A.U. after 10 cycles Convg = 0.3825D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000506099 -0.007942616 -0.000557647 2 6 0.000005864 -0.000070654 0.000008687 3 7 0.000022096 0.000064070 -0.000003024 4 6 -0.000005375 -0.000009746 -0.000008723 5 6 0.000015626 0.000198888 0.000079932 6 6 0.000016531 0.014822751 0.001010148 7 6 0.001609035 -0.012288833 -0.000733121 8 14 -0.000033505 -0.000132008 0.000091195 9 6 -0.000020158 0.000045402 0.000033480 10 6 -0.000115892 0.000015456 0.000029019 11 6 0.000094157 -0.000057128 -0.000012646 12 14 -0.001149244 0.005529460 0.000290982 13 6 0.000043541 0.000005671 0.000054244 14 6 -0.000048009 -0.000028018 -0.000007764 15 6 0.000062471 0.000022300 0.000009044 16 6 -0.000018683 -0.000029133 -0.000000734 17 1 0.000053894 -0.000032628 0.000033682 18 1 0.000000818 0.000011606 0.000004218 19 1 -0.000000784 -0.000008167 -0.000004539 20 1 -0.000009589 0.000029213 0.000027945 21 1 -0.000043090 0.000008132 -0.000048683 22 1 -0.000010118 -0.000004055 0.000002639 23 1 0.000009192 0.000032803 -0.000013082 24 1 0.000014483 0.000001608 0.000003993 25 1 -0.000028550 -0.000026803 0.000011268 26 1 -0.000040528 0.000031386 -0.000064740 27 1 -0.000012388 0.000011485 -0.000009905 28 1 -0.000012316 -0.000023130 -0.000026480 29 1 0.000023944 0.000018024 -0.000019165 30 1 -0.000018944 -0.000069572 -0.000067278 31 1 -0.000027317 0.000003496 0.000037122 32 1 0.000088390 -0.000084152 -0.000074657 33 1 -0.000027568 -0.000075993 0.000013572 34 1 0.000002903 -0.000019664 -0.000018418 35 1 0.000011221 0.000016547 -0.000006526 36 1 -0.000031294 0.000042019 -0.000048438 37 1 0.000034795 -0.000001659 -0.000006842 38 1 0.000035497 -0.000059974 -0.000009221 39 1 0.000013315 0.000047351 -0.000001421 40 1 0.000001261 -0.000000590 0.000000073 41 1 -0.000007174 0.000022431 0.000001427 42 1 0.000007589 -0.000015573 0.000000388 ------------------------------------------------------------------- Cartesian Forces: Max 0.014822751 RMS 0.001932832 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000106( 1) 3 N 2 0.000053( 2) 1 0.000510( 42) 4 C 3 -0.000045( 3) 2 0.000272( 43) 1 0.001030( 82) 0 5 C 4 -0.000108( 4) 3 0.000075( 44) 2 0.000497( 83) 0 6 C 1 0.000022( 5) 2 0.000460( 45) 3 0.001060( 84) 0 7 C 6 0.000138( 6) 1 -0.000038( 46) 2 0.000469( 85) 0 8 Si 7 -0.000009( 7) 6 0.001283( 47) 1 0.000746( 86) 0 9 C 8 0.000034( 8) 7 -0.000221( 48) 6 -0.000057( 87) 0 10 C 8 0.000043( 9) 7 -0.000679( 49) 6 -0.000254( 88) 0 11 C 8 0.000047( 10) 7 0.000679( 50) 6 0.000411( 89) 0 12 Si 7 -0.000043( 11) 6 0.000845( 51) 1 0.017612( 90) 0 13 C 12 -0.000061( 12) 7 -0.000115( 52) 6 0.000477( 91) 0 14 C 12 0.000026( 13) 7 0.000389( 53) 6 0.000265( 92) 0 15 C 12 -0.000051( 14) 7 -0.000315( 54) 6 -0.000244( 93) 0 16 C 3 0.000001( 15) 2 -0.000044( 55) 1 0.000016( 94) 0 17 H 1 -0.000064( 16) 2 -0.000009( 56) 3 -0.000057( 95) 0 18 H 2 0.000002( 17) 1 0.000008( 57) 6 -0.000020( 96) 0 19 H 4 -0.000003( 18) 3 0.000007( 58) 2 0.000015( 97) 0 20 H 5 -0.000020( 19) 4 -0.000043( 59) 3 -0.000052( 98) 0 21 H 7 0.000005( 20) 6 0.000099( 60) 1 -0.000089( 99) 0 22 H 9 -0.000006( 21) 8 -0.000019( 61) 7 -0.000004( 100) 0 23 H 9 -0.000001( 22) 8 0.000057( 62) 7 -0.000044( 101) 0 24 H 9 -0.000002( 23) 8 0.000031( 63) 7 -0.000001( 102) 0 25 H 10 -0.000010( 24) 8 0.000005( 64) 7 0.000078( 103) 0 26 H 10 0.000065( 25) 8 0.000071( 65) 7 -0.000071( 104) 0 27 H 10 0.000006( 26) 8 0.000012( 66) 7 0.000033( 105) 0 28 H 11 0.000017( 27) 8 -0.000003( 67) 7 -0.000064( 106) 0 29 H 11 -0.000030( 28) 8 -0.000029( 68) 7 0.000025( 107) 0 30 H 11 -0.000079( 29) 8 0.000120( 69) 7 -0.000014( 108) 0 31 H 13 0.000011( 30) 12 -0.000089( 70) 7 0.000023( 109) 0 32 H 13 0.000139( 31) 12 0.000002( 71) 7 -0.000059( 110) 0 33 H 13 -0.000080( 32) 12 -0.000017( 72) 7 0.000033( 111) 0 34 H 14 0.000007( 33) 12 -0.000049( 73) 7 0.000021( 112) 0 35 H 14 0.000015( 34) 12 -0.000015( 74) 7 0.000024( 113) 0 36 H 14 -0.000032( 35) 12 0.000099( 75) 7 -0.000078( 114) 0 37 H 15 -0.000011( 36) 12 -0.000011( 76) 7 -0.000063( 115) 0 38 H 15 0.000066( 37) 12 0.000046( 77) 7 0.000022( 116) 0 39 H 15 -0.000017( 38) 12 -0.000094( 78) 7 -0.000006( 117) 0 40 H 16 0.000001( 39) 3 -0.000001( 79) 2 0.000002( 118) 0 41 H 16 0.000007( 40) 3 -0.000001( 80) 2 -0.000043( 119) 0 42 H 16 -0.000009( 41) 3 0.000007( 81) 2 -0.000027( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.017612169 RMS 0.001628835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 83 out of a maximum of 130 on scan point 19 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 62 63 65 64 66 67 68 69 70 71 72 73 74 75 77 76 79 78 80 81 83 82 Trust test=-2.00D+00 RLast= 9.29D-02 DXMaxT set to 5.08D-02 Eigenvalues --- 0.00051 0.00106 0.00322 0.00387 0.00625 Eigenvalues --- 0.00738 0.01596 0.03254 0.03656 0.04196 Eigenvalues --- 0.05977 0.07516 0.07828 0.07924 0.08030 Eigenvalues --- 0.08243 0.08286 0.08376 0.08474 0.08972 Eigenvalues --- 0.09045 0.09345 0.09621 0.09701 0.10079 Eigenvalues --- 0.10638 0.11839 0.13180 0.14109 0.15914 Eigenvalues --- 0.17184 0.17805 0.18318 0.18511 0.18754 Eigenvalues --- 0.18959 0.19596 0.19837 0.20035 0.20192 Eigenvalues --- 0.20673 0.21776 0.22058 0.22703 0.23265 Eigenvalues --- 0.23622 0.24509 0.26904 0.28437 0.29511 Eigenvalues --- 0.30034 0.30210 0.30379 0.30753 0.31231 Eigenvalues --- 0.31719 0.31763 0.31995 0.32507 0.32696 Eigenvalues --- 0.33141 0.33333 0.33396 0.33727 0.33939 Eigenvalues --- 0.34153 0.34268 0.34742 0.35118 0.35182 Eigenvalues --- 0.35665 0.36405 0.36621 0.37438 0.37622 Eigenvalues --- 0.38184 0.38388 0.38414 0.38427 0.38465 Eigenvalues --- 0.38499 0.38528 0.38553 0.38626 0.38641 Eigenvalues --- 0.38697 0.38855 0.39139 0.39289 0.39392 Eigenvalues --- 0.39564 0.40020 0.40229 0.40625 0.40823 Eigenvalues --- 0.41176 0.41256 0.41308 0.41332 0.41612 Eigenvalues --- 0.43240 0.44678 0.46632 0.47276 0.49134 Eigenvalues --- 0.51369 0.51790 0.54030 0.56295 0.58113 Eigenvalues --- 0.61626 0.68862 0.74386 0.79358 0.83999 Eigenvalues --- 1.16492 2.15529 3.50420 24.157721000.00000 RFO step: Lambda=-8.62137090D-07. Quartic linear search produced a step of -0.83027. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.58489 0.00011 0.00002 -0.00002 0.00000 2.58489 r2 2.53042 0.00005 -0.00001 0.00002 0.00001 2.53043 r3 2.54503 -0.00004 0.00003 -0.00001 0.00002 2.54505 r4 2.57198 -0.00011 -0.00004 0.00001 -0.00003 2.57194 r5 2.64471 0.00002 -0.00012 0.00003 -0.00009 2.64462 r6 2.89367 0.00014 -0.00030 -0.00002 -0.00032 2.89335 r7 3.71670 -0.00001 -0.00025 0.00004 -0.00021 3.71649 r8 3.57314 0.00003 -0.00018 -0.00001 -0.00019 3.57295 r9 3.55342 0.00004 0.00013 -0.00002 0.00011 3.55353 r10 3.56548 0.00005 0.00012 0.00002 0.00014 3.56561 r11 3.67000 -0.00004 0.00006 -0.00014 -0.00008 3.66992 r12 3.56099 -0.00006 0.00080 0.00006 0.00087 3.56186 r13 3.59445 0.00003 -0.00027 0.00002 -0.00025 3.59420 r14 3.55775 -0.00005 0.00006 -0.00001 0.00005 3.55780 r15 2.82614 0.00000 0.00000 -0.00001 -0.00001 2.82612 r16 2.00847 -0.00006 -0.00005 0.00002 -0.00003 2.00844 r17 2.01967 0.00000 0.00000 0.00000 0.00000 2.01967 r18 2.02101 0.00000 -0.00001 -0.00001 -0.00001 2.02100 r19 2.01189 -0.00002 0.00007 0.00001 0.00008 2.01197 r20 2.07034 0.00000 0.00001 -0.00002 -0.00002 2.07032 r21 2.05719 -0.00001 0.00002 0.00000 0.00003 2.05722 r22 2.05174 0.00000 -0.00003 -0.00001 -0.00004 2.05170 r23 2.05757 0.00000 0.00001 0.00000 0.00001 2.05758 r24 2.05873 -0.00001 0.00003 0.00001 0.00004 2.05877 r25 2.05038 0.00006 0.00000 -0.00002 -0.00003 2.05036 r26 2.04912 0.00001 -0.00008 0.00001 -0.00007 2.04905 r27 2.05650 0.00002 0.00003 -0.00001 0.00002 2.05652 r28 2.05607 -0.00003 -0.00002 0.00001 -0.00001 2.05606 r29 2.05078 -0.00008 -0.00011 0.00001 -0.00010 2.05069 r30 2.05583 0.00001 -0.00023 -0.00001 -0.00024 2.05559 r31 2.04339 0.00014 0.00067 0.00001 0.00068 2.04407 r32 2.05788 -0.00008 -0.00035 0.00000 -0.00035 2.05753 r33 2.05486 0.00001 0.00000 0.00000 0.00000 2.05486 r34 2.05618 0.00002 0.00007 0.00000 0.00007 2.05625 r35 2.05520 -0.00003 -0.00013 0.00000 -0.00013 2.05507 r36 2.05718 -0.00001 -0.00004 0.00000 -0.00005 2.05713 r37 2.05270 0.00007 0.00008 0.00000 0.00008 2.05278 r38 2.05639 -0.00002 0.00001 0.00001 0.00002 2.05640 r39 2.03932 0.00000 0.00005 0.00003 0.00007 2.03940 r40 2.03641 0.00001 0.00001 0.00001 0.00002 2.03642 r41 2.03956 -0.00001 -0.00006 -0.00003 -0.00009 2.03947 a1 2.12175 0.00051 0.00000 0.00000 0.00000 2.12175 a2 2.08167 0.00027 0.00003 0.00000 0.00003 2.08171 a3 2.11807 0.00008 -0.00003 -0.00001 -0.00004 2.11803 a4 2.11648 0.00046 -0.00001 -0.00001 -0.00003 2.11645 a5 2.15625 -0.00004 0.00014 0.00002 0.00016 2.15641 a6 1.92117 0.00128 0.00149 -0.00028 0.00121 1.92238 a7 1.91264 -0.00022 -0.00076 0.00005 -0.00072 1.91192 a8 2.00508 -0.00068 -0.00125 0.00036 -0.00090 2.00419 a9 1.90173 0.00068 0.00149 -0.00037 0.00112 1.90285 a10 2.03784 0.00084 0.00082 -0.00012 0.00069 2.03854 a11 1.90889 -0.00011 -0.00114 -0.00014 -0.00128 1.90761 a12 1.94370 0.00039 0.00122 -0.00011 0.00111 1.94481 a13 1.91832 -0.00031 -0.00092 0.00006 -0.00085 1.91747 a14 2.11528 -0.00004 -0.00004 -0.00008 -0.00012 2.11516 a15 2.05194 -0.00001 0.00012 0.00000 0.00012 2.05206 a16 2.11951 0.00001 0.00002 0.00001 0.00003 2.11954 a17 2.03673 0.00001 0.00001 0.00001 0.00003 2.03676 a18 2.05748 -0.00004 0.00007 0.00002 0.00009 2.05757 a19 1.83956 0.00010 0.00022 0.00003 0.00025 1.83981 a20 1.89932 -0.00002 0.00050 0.00013 0.00064 1.89996 a21 2.02688 0.00006 0.00048 -0.00003 0.00046 2.02734 a22 1.93013 0.00003 -0.00095 -0.00013 -0.00108 1.92905 a23 1.86351 0.00001 0.00002 0.00000 0.00002 1.86352 a24 1.96995 0.00007 0.00111 -0.00010 0.00101 1.97096 a25 1.99741 0.00001 -0.00063 0.00010 -0.00053 1.99688 a26 1.90129 0.00000 -0.00042 0.00004 -0.00038 1.90091 a27 1.94480 -0.00003 -0.00033 0.00005 -0.00028 1.94452 a28 1.99599 0.00012 0.00084 -0.00009 0.00075 1.99674 a29 1.89181 -0.00009 0.00088 0.00027 0.00114 1.89296 a30 1.99678 0.00000 -0.00329 -0.00012 -0.00341 1.99337 a31 1.95259 -0.00002 0.00268 -0.00012 0.00256 1.95515 a32 1.89343 -0.00005 -0.00037 0.00011 -0.00026 1.89317 a33 1.96796 -0.00001 -0.00029 -0.00004 -0.00033 1.96763 a34 1.99028 0.00010 0.00075 -0.00005 0.00070 1.99098 a35 1.95644 -0.00001 0.00028 0.00000 0.00028 1.95672 a36 1.96810 0.00005 0.00040 -0.00017 0.00023 1.96833 a37 1.91822 -0.00009 -0.00061 0.00016 -0.00045 1.91776 a38 1.90213 0.00000 0.00006 0.00004 0.00010 1.90223 a39 1.89898 0.00000 0.00001 0.00001 0.00002 1.89900 a40 1.90247 0.00001 -0.00005 -0.00004 -0.00009 1.90237 d1 0.00831 0.00103 0.00020 -0.00005 0.00015 0.00846 d2 -0.01307 0.00050 -0.00010 0.00002 -0.00008 -0.01315 d3 0.02062 0.00106 0.00059 -0.00004 0.00055 0.02116 d4 3.22278 0.00047 0.00094 0.00003 0.00097 3.22374 d6 4.79937 -0.00006 -0.00335 -0.00024 -0.00358 4.79578 d7 2.74238 -0.00025 -0.00352 -0.00039 -0.00390 2.73848 d8 0.64747 0.00041 -0.00209 -0.00053 -0.00262 0.64485 d10 2.93737 0.00048 0.00345 0.00015 0.00360 2.94098 d11 0.92722 0.00026 0.00075 0.00028 0.00103 0.92825 d12 5.09884 -0.00024 0.00026 0.00047 0.00073 5.09957 d13 3.13782 0.00002 0.00167 0.00094 0.00261 3.14043 d14 3.15422 -0.00006 -0.00019 0.00016 -0.00004 3.15419 d15 3.15171 -0.00002 0.00027 -0.00004 0.00024 3.15194 d16 3.12063 0.00001 -0.00019 -0.00004 -0.00022 3.12041 d17 3.12048 -0.00005 -0.00026 -0.00010 -0.00036 3.12013 d18 8.07484 -0.00009 -0.00045 0.00021 -0.00025 8.07459 d19 3.23918 0.00000 -0.01606 -0.00295 -0.01900 3.22018 d20 1.13859 -0.00004 -0.01741 -0.00317 -0.02058 1.11802 d21 5.28248 0.00000 -0.01631 -0.00296 -0.01927 5.26321 d22 3.15847 0.00008 -0.00131 0.00065 -0.00066 3.15781 d23 1.11186 -0.00007 -0.00235 0.00077 -0.00158 1.11028 d24 5.22022 0.00003 -0.00219 0.00078 -0.00140 5.21882 d25 3.02395 -0.00006 -0.00649 0.00143 -0.00506 3.01889 d26 0.96713 0.00002 -0.00575 0.00133 -0.00442 0.96271 d27 5.11453 -0.00001 -0.00612 0.00138 -0.00475 5.10979 d28 3.51959 0.00002 0.03498 0.00165 0.03663 3.55622 d29 1.43585 -0.00006 0.03625 0.00151 0.03776 1.47361 d30 5.57088 0.00003 0.03744 0.00176 0.03920 5.61008 d31 2.54558 0.00002 0.00598 -0.00027 0.00572 2.55129 d32 0.48511 0.00002 0.00623 -0.00030 0.00593 0.49103 d33 4.60600 -0.00008 0.00587 -0.00019 0.00569 4.61169 d34 1.05135 -0.00006 0.00518 -0.00020 0.00498 1.05633 d35 -1.06833 0.00002 0.00494 -0.00014 0.00480 -1.06353 d36 3.12843 -0.00001 0.00500 -0.00011 0.00489 3.13332 d37 -4.17604 0.00000 -0.01600 -0.01154 -0.02754 -4.20358 d38 0.02084 -0.00004 -0.01653 -0.01183 -0.02836 -0.00752 d39 -2.06701 -0.00003 -0.01608 -0.01158 -0.02765 -2.09466 d5 10.04079 0.00075 0.00085 0.00020 0.00105 10.04184 d9 6.02139 0.01761 0.00000 0.00000 0.00000 6.02139 Item Value Threshold Converged? Maximum Force 0.001283 0.002500 YES RMS Force 0.000262 0.001667 YES Maximum Displacement 0.039204 0.010000 NO RMS Displacement 0.008229 0.006667 NO Predicted change in Energy=-3.513587D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.367867( 1) 3 3 N 2 1.339048( 2) 1 121.568( 42) 4 4 C 3 1.346784( 3) 2 119.273( 43) 1 0.485( 82) 0 5 5 C 4 1.361013( 4) 3 121.354( 44) 2 -0.754( 83) 0 6 6 C 1 1.399471( 5) 2 121.264( 45) 3 1.213( 84) 0 7 7 C 6 1.531093( 6) 1 123.553( 46) 2 184.707( 85) 0 8 8 Si 7 1.966681( 7) 6 110.145( 47) 1 575.355( 86) 0 9 9 C 8 1.890724( 8) 7 109.545( 48) 6 274.778( 87) 0 10 10 C 8 1.880446( 9) 7 114.831( 49) 6 156.903( 88) 0 11 11 C 8 1.886842( 10) 7 109.025( 50) 6 36.947( 89) 0 12 12 Si 7 1.942038( 11) 6 116.800( 51) 1 345.000( 90) 0 13 13 C 12 1.884853( 12) 7 109.298( 52) 6 168.505( 91) 0 14 14 C 12 1.901969( 13) 7 111.429( 53) 6 53.185( 92) 0 15 15 C 12 1.882708( 14) 7 109.863( 54) 6 292.184( 93) 0 16 16 C 3 1.495521( 15) 2 121.190( 55) 1 179.933( 94) 0 17 17 H 1 1.062819( 16) 2 117.574( 56) 3 180.722( 95) 0 18 18 H 2 1.068765( 17) 1 121.441( 57) 6 180.593( 96) 0 19 19 H 4 1.069465( 18) 3 116.698( 58) 2 178.786( 97) 0 20 20 H 5 1.064687( 19) 4 117.890( 59) 3 178.770( 98) 0 21 21 H 7 1.095566( 20) 6 105.413( 60) 1 462.640( 99) 0 22 22 H 9 1.088633( 21) 8 108.860( 61) 7 184.502(100) 0 23 23 H 9 1.085712( 22) 8 116.158( 62) 7 64.058(101) 0 24 24 H 9 1.088825( 23) 8 110.527( 63) 7 301.560(102) 0 25 25 H 10 1.089453( 24) 8 106.772( 64) 7 180.929(103) 0 26 26 H 10 1.085003( 25) 8 112.928( 65) 7 63.614(104) 0 27 27 H 10 1.084311( 26) 8 114.413( 66) 7 299.016(105) 0 28 28 H 11 1.088264( 27) 8 108.914( 67) 7 172.970(106) 0 29 29 H 11 1.088021( 28) 8 111.413( 68) 7 55.159(107) 0 30 30 H 11 1.085176( 29) 8 114.405( 69) 7 292.769(108) 0 31 31 H 13 1.087771( 30) 12 108.458( 70) 7 203.756(109) 0 32 32 H 13 1.081676( 31) 12 114.212( 71) 7 84.431(110) 0 33 33 H 13 1.088799( 32) 12 112.022( 72) 7 321.434(111) 0 34 34 H 14 1.087385( 33) 12 108.471( 73) 7 146.178(112) 0 35 35 H 14 1.088118( 34) 12 112.737( 74) 7 28.134(113) 0 36 36 H 14 1.087499( 35) 12 114.075( 75) 7 264.231(114) 0 37 37 H 15 1.088587( 36) 12 112.112( 76) 7 60.523(115) 0 38 38 H 15 1.086286( 37) 12 112.777( 77) 7 -60.936(116) 0 39 39 H 15 1.088202( 38) 12 109.880( 78) 7 179.526(117) 0 40 40 H 16 1.079203( 39) 3 108.990( 79) 2 -240.848(118) 0 41 41 H 16 1.077629( 40) 3 108.804( 80) 2 -0.431(119) 0 42 42 H 16 1.079240( 41) 3 108.998( 81) 2 -120.015(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.367867 3 7 0 1.140900 0.000000 2.068863 4 6 0 2.316980 0.009942 1.412690 5 6 0 2.369195 0.004695 0.052689 6 6 0 1.195982 -0.025315 -0.726295 7 6 0 1.261577 0.078026 -2.252488 8 14 0 2.724004 -1.039931 -2.944812 9 6 0 4.344665 -0.067781 -2.888084 10 6 0 2.533653 -1.566439 -4.739981 11 6 0 2.830934 -2.618619 -1.916958 12 14 0 -0.398913 -0.198209 -3.220981 13 6 0 -0.164612 0.317239 -5.018781 14 6 0 -1.780799 0.933828 -2.568013 15 6 0 -0.944433 -1.992638 -3.056590 16 6 0 1.131037 0.001487 3.564350 17 1 0 -0.942020 0.011866 -0.491978 18 1 0 -0.911797 0.009859 1.925349 19 1 0 3.201920 0.029772 2.012893 20 1 0 3.328138 0.033315 -0.409012 21 1 0 1.570097 1.108248 -2.461585 22 1 0 5.130098 -0.665996 -3.346730 23 1 0 4.700717 0.211954 -1.901298 24 1 0 4.262041 0.846647 -3.473348 25 1 0 3.396970 -2.186498 -4.978977 26 1 0 2.544250 -0.728804 -5.429536 27 1 0 1.650926 -2.163265 -4.940783 28 1 0 3.554115 -3.290011 -2.375826 29 1 0 1.878263 -3.143723 -1.895182 30 1 0 3.145346 -2.464469 -0.889830 31 1 0 -1.138258 0.565135 -5.435682 32 1 0 0.264444 -0.450768 -5.648145 33 1 0 0.454079 1.208454 -5.110652 34 1 0 -2.420848 1.212269 -3.401808 35 1 0 -1.399773 1.859525 -2.141508 36 1 0 -2.429507 0.463265 -1.832893 37 1 0 -1.119260 -2.274418 -2.019740 38 1 0 -0.220887 -2.691415 -3.466725 39 1 0 -1.879235 -2.145763 -3.592203 40 1 0 1.625273 -0.889667 3.919674 41 1 0 0.108692 0.010116 3.904968 42 1 0 1.639708 0.885132 3.918166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367867 0.000000 3 N 2.362593 1.339048 0.000000 4 C 2.713704 2.317435 1.346784 0.000000 5 C 2.369785 2.709760 2.360866 1.361013 0.000000 6 C 1.399471 2.411748 2.795816 2.415189 1.408597 7 C 2.582899 3.834662 4.323740 3.814714 2.558522 8 Si 4.144101 5.205848 5.359535 4.500636 3.194080 9 C 5.217446 6.082255 5.902544 4.755439 3.543428 10 C 5.598263 6.795508 7.124173 6.355099 5.046305 11 C 4.306516 5.065711 5.059659 4.273177 3.312776 12 Si 3.251636 4.610417 5.512963 5.374971 4.291912 13 C 5.031491 6.396641 7.213855 6.900475 5.677823 14 C 3.261590 4.419777 5.559584 5.787172 4.995380 15 C 3.768992 4.943518 5.881282 5.884012 4.963575 16 C 3.739497 2.470584 1.495521 2.456863 3.723548 17 H 1.062819 2.084841 3.301000 3.774764 3.355719 18 H 2.130362 1.068765 2.057732 3.269224 3.777802 19 H 3.782184 3.266380 2.061995 1.069465 2.129896 20 H 3.353342 3.772917 3.305296 2.083646 1.064687 21 H 3.122951 4.284638 4.683736 4.095622 2.859714 22 H 6.161336 6.999206 6.759135 5.569794 4.430402 23 H 5.075096 5.729669 5.336609 4.087239 3.049101 24 H 5.562908 6.505318 6.416731 5.325101 4.089583 25 H 6.411738 7.523470 7.716390 6.844277 5.583485 26 H 6.040218 7.294453 7.663324 6.885743 5.533847 27 H 5.640621 6.870541 7.353569 6.747820 5.490967 28 H 5.394484 6.121367 6.033493 5.174268 4.261080 29 H 4.123418 4.904931 5.112763 4.591306 3.734668 30 H 4.093727 4.589554 4.341115 3.480014 2.754546 31 H 5.582262 6.921220 7.863341 7.690716 6.537472 32 H 5.672272 7.035449 7.779690 7.367534 6.094008 33 H 5.271178 6.605888 7.312833 6.889182 5.637091 34 H 4.347689 5.484514 6.639570 6.860904 6.027959 35 H 3.162792 4.211046 5.257383 5.465120 4.739199 36 H 3.078411 4.044995 5.309060 5.767881 5.176219 37 H 3.241152 4.231028 5.195957 5.367274 4.653884 38 H 4.394393 5.537669 6.304039 6.127544 5.134569 39 H 4.586910 5.721723 6.765588 6.877808 5.996571 40 H 4.335535 3.153529 2.109888 2.751859 4.038178 41 H 3.906493 2.539449 2.106380 3.329863 4.466537 42 H 4.338677 3.158500 2.110021 2.738989 4.031033 6 7 8 9 10 6 C 0.000000 7 C 1.531093 0.000000 8 Si 2.878561 1.966681 0.000000 9 C 3.819600 3.151298 1.890724 0.000000 10 C 4.502677 3.241923 1.880446 2.992535 0.000000 11 C 3.288765 3.138050 1.886842 3.121096 3.027362 12 Si 2.965980 1.942038 3.246132 4.757033 3.574822 13 C 4.515971 3.121476 3.806227 5.002169 3.302515 14 C 3.629477 3.176162 4.932642 6.215061 5.439051 15 C 3.725856 3.130608 3.791777 5.630988 3.887484 16 C 4.291221 5.818807 6.781688 7.208753 8.566659 17 H 2.151124 2.821278 4.534578 5.804886 5.711119 18 H 3.387505 4.709833 6.167624 7.127802 7.666973 19 H 3.395582 4.686228 5.094262 5.033384 6.971067 20 H 2.156431 2.769671 2.819063 2.681296 4.684839 21 H 2.106219 1.095566 2.485897 3.043546 3.643279 22 H 4.770160 4.088568 2.467925 1.088633 3.081147 23 H 3.704065 3.459618 2.561939 1.085712 3.989608 24 H 4.208008 3.329273 2.490800 1.088825 3.227176 25 H 5.253604 4.137839 2.430087 3.123927 1.089453 26 H 4.942995 3.519923 2.510571 3.183933 1.085003 27 H 4.747600 3.521634 2.529284 3.982569 1.084311 28 H 4.352009 4.076104 2.464891 3.357103 3.098593 29 H 3.399451 3.299642 2.498587 4.065761 3.318169 30 H 3.126697 3.445244 2.535702 3.342977 4.000536 31 H 5.289199 4.016118 4.868033 6.078922 4.302387 32 H 5.027263 3.578321 3.701967 4.940934 2.686781 33 H 4.614671 3.177896 3.859878 4.658889 3.487414 34 H 4.665987 4.020907 5.634781 6.904680 5.836009 35 H 3.506193 3.204502 5.104672 6.104953 5.827618 36 H 3.821968 3.734779 5.482212 6.876398 6.099493 37 H 3.477328 3.355078 4.141304 5.956320 4.609200 38 H 4.077445 3.367770 3.416457 5.297410 3.236394 39 H 4.708151 4.074896 4.778262 6.599298 4.596367 40 H 4.745148 6.258139 6.953486 7.376731 8.733430 41 H 4.757316 6.264824 7.406885 8.005941 9.115981 42 H 4.753612 6.234691 7.209856 7.385788 9.042834 11 12 13 14 15 11 C 0.000000 12 Si 4.241553 0.000000 13 C 5.216692 1.884853 0.000000 14 C 5.857631 1.901969 2.999752 0.000000 15 C 3.992995 1.882708 3.129513 3.082600 0.000000 16 C 6.308672 6.958545 8.686113 6.852294 7.219484 17 H 4.815101 2.790440 4.603213 2.421464 3.255038 18 H 5.973295 5.176008 6.990974 4.668960 5.369429 19 H 4.753455 6.356997 7.801321 6.828580 6.854344 20 H 3.090934 4.674578 5.790500 5.619025 5.419319 21 H 3.971885 2.482038 3.189696 3.357120 4.036383 22 H 3.338134 5.550189 5.638835 7.136269 6.224474 23 H 3.392415 5.283562 5.779379 6.555583 6.169493 24 H 4.059370 4.783294 4.718463 6.110904 5.944964 25 H 3.143737 4.631691 4.353751 6.508339 4.751939 26 H 3.998974 3.717722 2.932722 5.445981 4.404436 27 H 3.277695 3.319789 3.074925 5.196033 3.211726 28 H 1.088264 5.089200 5.816047 6.807281 4.731126 29 H 1.088021 3.952129 5.090037 5.519770 3.262128 30 H 1.085176 4.809570 5.978458 6.215434 4.652285 31 H 6.186453 2.456466 1.087771 2.961810 3.498549 32 H 5.020778 2.528824 1.081676 3.948081 3.248831 33 H 5.522283 2.505425 1.088799 3.396339 4.052407 34 H 6.667961 2.471916 2.916553 1.087385 3.545476 35 H 6.164664 2.530070 3.490411 1.088118 3.985457 36 H 6.097321 2.547087 3.911644 1.087499 3.119991 37 H 3.966494 2.504500 4.077044 3.321307 1.088587 38 H 3.423549 2.511604 3.385860 4.047641 1.086286 39 H 5.021527 2.474293 3.322866 3.246928 1.088202 40 H 6.205576 7.454153 9.195450 7.550930 7.515863 41 H 6.943751 7.147042 8.933215 6.806093 7.320067 42 H 6.909700 7.503134 9.134938 7.332991 7.975371 16 17 18 19 20 16 C 0.000000 17 H 4.555378 0.000000 18 H 2.619077 2.417517 0.000000 19 H 2.587736 4.842203 4.114697 0.000000 20 H 4.540470 4.271017 4.840128 2.425194 0.000000 21 H 6.142442 3.375224 5.158629 4.883330 2.908478 22 H 8.012556 6.743865 8.047118 5.738251 3.516574 23 H 6.531479 5.819510 6.795910 4.195291 2.035388 24 H 7.748979 6.055384 7.524277 5.647121 3.305124 25 H 9.105502 6.617612 8.429660 7.337311 5.081032 26 H 9.133482 6.089511 8.159916 7.509841 5.138188 27 H 8.791685 5.589850 7.644199 7.454435 5.308009 28 H 7.210475 5.887827 7.023790 5.514150 3.868323 29 H 6.344854 4.458780 5.685593 5.205399 3.795314 30 H 5.475226 4.795527 5.523399 3.827563 2.550201 31 H 9.298816 4.978436 7.385418 8.637420 6.745290 32 H 9.264210 5.315604 7.678121 8.218953 6.088438 33 H 8.784686 4.971224 7.266882 7.725595 5.634411 34 H 7.912600 3.477789 5.665830 7.895113 6.587685 35 H 6.512613 2.518796 4.494298 6.463948 5.356279 36 H 6.482357 2.052909 4.078407 6.833078 5.946660 37 H 6.436275 2.755461 4.563407 6.343817 5.263024 38 H 7.649538 4.083733 6.070313 7.010469 5.419349 39 H 8.055350 3.891675 6.002168 7.871987 6.480572 40 H 1.079203 5.183283 3.350105 2.639508 4.742275 41 H 1.077629 4.520744 2.227171 3.626072 5.382916 42 H 1.079240 5.184330 3.353744 2.608105 4.722377 21 22 23 24 25 21 H 0.000000 22 H 4.074927 0.000000 23 H 3.304247 1.744832 0.000000 24 H 2.887674 1.748612 1.751175 0.000000 25 H 4.531013 2.824869 4.113932 3.495030 0.000000 26 H 3.623875 3.320939 4.240736 3.042947 1.747858 27 H 4.105576 4.109435 4.917455 4.246276 1.746616 28 H 4.825802 3.211204 3.715324 4.337932 2.831754 29 H 4.300586 4.338266 4.384843 4.908773 3.568268 30 H 4.209053 3.634571 3.256606 4.345695 4.106300 31 H 4.058992 6.720989 6.834489 5.752672 5.324317 32 H 3.780136 5.386782 5.844535 4.732210 3.643249 33 H 2.876299 5.337615 5.415432 4.160798 4.494846 34 H 4.101522 7.781240 7.346350 6.693265 6.919977 35 H 3.080096 7.104226 6.323620 5.903884 6.886964 36 H 4.099768 7.791955 7.134980 6.900354 7.132105 37 H 4.343996 6.588050 6.329946 6.388460 5.400106 38 H 4.319186 5.722741 5.924720 5.710917 3.953572 39 H 4.874913 7.168034 7.191228 6.832563 5.455560 40 H 6.686941 8.070593 6.675001 8.038912 9.165515 41 H 6.623790 8.846399 7.405414 8.508210 9.724318 42 H 6.384031 8.207773 6.609773 7.842996 9.575073 26 27 28 29 30 26 H 0.000000 27 H 1.759144 0.000000 28 H 4.111540 3.386841 0.000000 29 H 4.332093 3.207595 1.749543 0.000000 30 H 4.897222 4.328305 1.748369 1.754313 0.000000 31 H 3.903227 3.933019 6.800238 5.948963 6.942084 32 H 2.307078 2.314161 5.439790 4.892969 5.915754 33 H 2.867659 3.581870 6.109476 5.595444 6.208753 34 H 5.703651 5.508358 7.551381 6.302931 7.128179 35 H 5.750295 5.772828 7.149380 5.986542 6.397009 36 H 6.252610 5.762602 7.084180 5.618819 6.367101 37 H 5.238028 4.027254 4.795693 3.123516 4.415844 38 H 3.917965 2.440384 3.974799 2.660970 4.245399 39 H 4.995076 3.779023 5.684204 4.242004 5.714088 40 H 9.395645 8.951559 7.008238 6.241580 5.284123 41 H 9.675273 9.238473 7.887341 6.835190 6.191521 42 H 9.529035 9.368768 7.791733 7.076975 6.050091 31 32 33 34 35 31 H 0.000000 32 H 1.744928 0.000000 33 H 1.747868 1.754389 0.000000 34 H 2.490072 3.875888 3.344453 0.000000 35 H 3.549002 4.517032 3.560404 1.746394 0.000000 36 H 3.828549 4.759094 4.428779 1.738556 1.762140 37 H 4.442080 4.290181 4.915235 3.970041 4.145238 38 H 3.914521 3.164591 4.285680 4.481382 4.884365 39 H 3.361016 3.419834 4.358993 3.406754 4.286809 40 H 9.862872 9.674071 9.344550 8.625157 7.310738 41 H 9.439845 9.565492 9.101468 7.825134 6.500435 42 H 9.762887 9.756551 9.112069 8.377180 6.848907 36 37 38 39 40 36 H 0.000000 37 H 3.040817 0.000000 38 H 4.183230 1.753490 0.000000 39 H 3.194527 1.751215 1.750314 0.000000 40 H 7.166847 6.687798 7.823905 8.383773 0.000000 41 H 6.290536 6.467544 7.858037 8.050294 1.763475 42 H 7.057702 7.270033 8.413686 8.830341 1.774858 41 42 41 H 0.000000 42 H 1.763472 0.000000 Interatomic angles: C1-C2-N3=121.5676 C2-N3-C4=119.273 N3-C4-C5=121.3541 C2-C1-C6=121.2638 C1-C6-C7=123.5531 C6-C7-Si8=110.1445 C7-Si8-C9=109.5451 C7-Si8-C10=114.8315 C9-Si8-C10=105.0329 C7-Si8-C11=109.0254 C9-Si8-C11=111.4245 C10-Si8-C11=106.9488 C6-C7-Si12=116.7996 Si8-C7-Si12=112.2957 C7-Si12-C13=109.2981 C7-Si12-C14=111.4293 C13-Si12-C14=104.7739 C7-Si12-C15=109.863 C13-Si12-C15=112.3305 C14-Si12-C15=109.0738 C2-N3-C16=121.1897 C4-N3-C16=119.535 C2-C1-H17=117.5743 C6-C1-H17=121.16 C1-C2-H18=121.4406 N3-C2-H18=116.9891 N3-C4-H19=116.6977 C5-C4-H19=121.9465 C4-C5-H20=117.8901 C6-C7-H21=105.4133 Si8-C7-H21=104.9486 Si12-C7-H21=106.2219 Si8-C9-H22=108.8596 Si8-C9-H23=116.1579 H22-C9-H23=106.7319 Si8-C9-H24=110.5266 H22-C9-H24=106.8451 H23-C9-H24=107.2802 Si8-C10-H25=106.772 Si8-C10-H26=112.9276 H25-C10-H26=106.9916 Si8-C10-H27=114.413 H25-C10-H27=106.9307 H26-C10-H27=108.3722 Si8-C11-H28=108.914 Si8-C11-H29=111.4127 H28-C11-H29=107.0107 Si8-C11-H30=114.4045 H28-C11-H30=107.1094 H29-C11-H30=107.6561 Si12-C13-H31=108.4584 Si12-C13-H32=114.2117 H31-C13-H32=107.0888 Si12-C13-H33=112.0218 H31-C13-H33=106.8424 H32-C13-H33=107.8593 Si12-C14-H34=108.4707 Si12-C14-H35=112.7367 H34-C14-H35=106.7878 Si12-C14-H36=114.0748 H34-C14-H36=106.1416 H35-C14-H36=108.182 Si12-C15-H37=112.1117 Si12-C15-H38=112.777 H37-C15-H38=107.4621 Si12-C15-H39=109.8797 H37-C15-H39=107.1229 H38-C15-H39=107.2072 N3-C16-H40=108.9897 N3-C16-H41=108.8044 H40-C16-H41=109.695 N3-C16-H42=108.998 H40-C16-H42=110.6286 H41-C16-H42=109.692 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.612000 1.220909 0.034667 2 6 0 2.970268 1.212481 0.196210 3 7 0 3.691432 0.099655 0.010228 4 6 0 3.066879 -1.036638 -0.353913 5 6 0 1.716960 -1.080231 -0.521765 6 6 0 0.914158 0.057373 -0.308433 7 6 0 -0.587875 0.027487 -0.603815 8 14 0 -1.373087 -1.653572 0.048351 9 6 0 -1.168160 -2.998634 -1.264527 10 6 0 -3.221023 -1.582093 0.389084 11 6 0 -0.533534 -2.137190 1.667436 12 14 0 -1.618182 1.581462 -0.060549 13 6 0 -3.338321 1.486805 -0.825292 14 6 0 -0.868642 3.187839 -0.749919 15 6 0 -1.675446 1.686062 1.818379 16 6 0 5.176381 0.100375 0.187732 17 1 0 1.104139 2.142020 0.187035 18 1 0 3.504935 2.097286 0.467335 19 1 0 3.684633 -1.895460 -0.510629 20 1 0 1.282911 -2.002333 -0.829805 21 1 0 -0.669012 -0.027318 -1.694997 22 1 0 -1.675828 -3.900430 -0.926651 23 1 0 -0.147965 -3.284494 -1.501713 24 1 0 -1.644880 -2.698469 -2.196288 25 1 0 -3.511408 -2.566081 0.755624 26 1 0 -3.808176 -1.390023 -0.502875 27 1 0 -3.509175 -0.864353 1.149050 28 1 0 -1.051293 -2.995808 2.090541 29 1 0 -0.593873 -1.335900 2.400977 30 1 0 0.511212 -2.412544 1.565969 31 1 0 -3.744900 2.494008 -0.884293 32 1 0 -4.043074 0.892161 -0.259833 33 1 0 -3.312386 1.097037 -1.841604 34 1 0 -1.678307 3.880709 -0.966207 35 1 0 -0.329189 3.033949 -1.682287 36 1 0 -0.207623 3.702301 -0.056352 37 1 0 -0.682459 1.782891 2.253834 38 1 0 -2.147990 0.820313 2.273570 39 1 0 -2.245649 2.561406 2.123054 40 1 0 5.436530 -0.592793 0.972920 41 1 0 5.493131 1.093635 0.460474 42 1 0 5.641575 -0.187034 -0.742725 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5669426 0.3056340 0.2296013 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1423.4928500543 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65829680 A.U. after 9 cycles Convg = 0.7841D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000518187 -0.008076962 -0.000572444 2 6 0.000003183 -0.000033741 -0.000000121 3 7 -0.000011011 0.000044892 -0.000000852 4 6 0.000001968 -0.000005479 -0.000005358 5 6 0.000004910 0.000022893 0.000022091 6 6 0.000173088 0.015102558 0.001015456 7 6 0.001367855 -0.012306609 -0.000818682 8 14 -0.000000635 -0.000058673 0.000090404 9 6 -0.000012782 0.000008310 -0.000012153 10 6 -0.000004278 0.000007036 0.000000668 11 6 0.000022903 -0.000007885 -0.000004400 12 14 -0.001058324 0.005327191 0.000277267 13 6 0.000006256 -0.000011922 0.000009084 14 6 -0.000007029 -0.000002266 -0.000001927 15 6 -0.000023427 0.000016981 0.000017569 16 6 0.000005235 -0.000016018 0.000000681 17 1 0.000002550 -0.000004960 -0.000000370 18 1 0.000001013 0.000003929 -0.000000863 19 1 0.000000506 -0.000002590 0.000000727 20 1 -0.000007427 0.000001247 0.000007052 21 1 0.000041698 -0.000011472 -0.000003544 22 1 -0.000001032 0.000002873 -0.000005551 23 1 0.000002559 -0.000002589 0.000000655 24 1 -0.000003658 0.000006317 0.000008621 25 1 0.000000436 0.000003397 -0.000002161 26 1 -0.000015568 0.000008469 -0.000009980 27 1 0.000002965 -0.000005102 0.000006455 28 1 -0.000001837 -0.000001107 -0.000007950 29 1 0.000011736 0.000003873 -0.000006661 30 1 0.000003734 -0.000012688 -0.000012023 31 1 -0.000001587 -0.000001659 0.000006092 32 1 0.000013796 -0.000011875 -0.000009106 33 1 -0.000003900 -0.000005882 0.000001017 34 1 0.000000294 -0.000006684 -0.000000869 35 1 0.000000386 0.000003877 -0.000002039 36 1 -0.000005251 0.000016120 -0.000007435 37 1 0.000015648 0.000001464 0.000005814 38 1 -0.000004427 0.000000008 -0.000000138 39 1 -0.000003135 0.000003145 0.000013944 40 1 -0.000005368 -0.000005022 0.000001453 41 1 0.000001326 0.000011660 -0.000000732 42 1 0.000004819 -0.000005053 0.000000309 ------------------------------------------------------------------- Cartesian Forces: Max 0.015102558 RMS 0.001948902 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000024( 1) 3 N 2 0.000009( 2) 1 0.000105( 42) 4 C 3 -0.000012( 3) 2 0.000058( 43) 1 0.000093( 82) 0 5 C 4 -0.000029( 4) 3 0.000003( 44) 2 0.000053( 83) 0 6 C 1 0.000011( 5) 2 0.000110( 45) 3 0.000097( 84) 0 7 C 6 0.000005( 6) 1 -0.000059( 46) 2 0.000035( 85) 0 8 Si 7 0.000014( 7) 6 0.000117( 47) 1 -0.000066( 86) 0 9 C 8 -0.000005( 8) 7 -0.000061( 48) 6 -0.000038( 87) 0 10 C 8 0.000003( 9) 7 -0.000086( 49) 6 -0.000026( 88) 0 11 C 8 0.000000( 10) 7 0.000207( 50) 6 0.000035( 89) 0 12 Si 7 0.000003( 11) 6 -0.000024( 51) 1 0.017929( 90) 0 13 C 12 -0.000014( 12) 7 -0.000021( 52) 6 0.000098( 91) 0 14 C 12 0.000011( 13) 7 0.000051( 53) 6 0.000081( 92) 0 15 C 12 -0.000013( 14) 7 -0.000030( 54) 6 0.000145( 93) 0 16 C 3 0.000002( 15) 2 0.000014( 55) 1 0.000007( 94) 0 17 H 1 -0.000002( 16) 2 0.000003( 56) 3 -0.000009( 95) 0 18 H 2 -0.000001( 17) 1 0.000000( 57) 6 -0.000007( 96) 0 19 H 4 0.000001( 18) 3 -0.000001( 58) 2 0.000005( 97) 0 20 H 5 -0.000010( 19) 4 -0.000006( 59) 3 -0.000003( 98) 0 21 H 7 0.000002( 20) 6 0.000009( 60) 1 0.000086( 99) 0 22 H 9 0.000000( 21) 8 0.000001( 61) 7 0.000012( 100) 0 23 H 9 0.000001( 22) 8 0.000001( 62) 7 0.000007( 101) 0 24 H 9 0.000001( 23) 8 0.000000( 63) 7 0.000022( 102) 0 25 H 10 -0.000001( 24) 8 0.000003( 64) 7 -0.000007( 103) 0 26 H 10 0.000013( 25) 8 0.000008( 65) 7 -0.000029( 104) 0 27 H 10 -0.000001( 26) 8 -0.000011( 66) 7 -0.000013( 105) 0 28 H 11 0.000003( 27) 8 -0.000010( 67) 7 -0.000012( 106) 0 29 H 11 -0.000012( 28) 8 -0.000004( 68) 7 0.000013( 107) 0 30 H 11 -0.000012( 29) 8 0.000021( 69) 7 -0.000016( 108) 0 31 H 13 -0.000001( 30) 12 -0.000013( 70) 7 0.000000( 109) 0 32 H 13 0.000019( 31) 12 -0.000002( 71) 7 -0.000012( 110) 0 33 H 13 -0.000007( 32) 12 -0.000001( 72) 7 0.000000( 111) 0 34 H 14 -0.000001( 33) 12 -0.000009( 73) 7 0.000010( 112) 0 35 H 14 0.000003( 34) 12 0.000001( 74) 7 0.000007( 113) 0 36 H 14 -0.000009( 35) 12 0.000033( 75) 7 -0.000007( 114) 0 37 H 15 0.000003( 36) 12 -0.000014( 76) 7 -0.000029( 115) 0 38 H 15 -0.000003( 37) 12 0.000005( 77) 7 -0.000004( 116) 0 39 H 15 -0.000005( 38) 12 0.000002( 78) 7 -0.000027( 117) 0 40 H 16 0.000002( 39) 3 0.000002( 79) 2 -0.000014( 118) 0 41 H 16 -0.000001( 40) 3 -0.000001( 80) 2 -0.000022( 119) 0 42 H 16 -0.000002( 41) 3 0.000002( 81) 2 -0.000013( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.017929053 RMS 0.001637169 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 84 out of a maximum of 130 on scan point 19 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 62 63 65 64 66 67 68 69 70 71 72 73 74 75 77 76 79 78 80 81 83 82 84 Trust test= 2.37D+00 RLast= 1.87D-02 DXMaxT set to 5.08D-02 Eigenvalues --- -0.00012 0.00052 0.00336 0.00382 0.00622 Eigenvalues --- 0.00740 0.01595 0.03241 0.03655 0.04195 Eigenvalues --- 0.05945 0.07519 0.07828 0.07925 0.08035 Eigenvalues --- 0.08243 0.08286 0.08377 0.08472 0.08974 Eigenvalues --- 0.09043 0.09349 0.09627 0.09698 0.10076 Eigenvalues --- 0.10638 0.11840 0.13181 0.14110 0.15914 Eigenvalues --- 0.17186 0.17805 0.18318 0.18515 0.18754 Eigenvalues --- 0.18959 0.19595 0.19837 0.20035 0.20194 Eigenvalues --- 0.20673 0.21776 0.22058 0.22704 0.23265 Eigenvalues --- 0.23652 0.24510 0.26905 0.28437 0.29511 Eigenvalues --- 0.30034 0.30211 0.30381 0.30752 0.31230 Eigenvalues --- 0.31720 0.31763 0.31997 0.32508 0.32698 Eigenvalues --- 0.33141 0.33333 0.33395 0.33727 0.33941 Eigenvalues --- 0.34154 0.34268 0.34744 0.35117 0.35183 Eigenvalues --- 0.35666 0.36405 0.36621 0.37439 0.37622 Eigenvalues --- 0.38185 0.38388 0.38414 0.38427 0.38465 Eigenvalues --- 0.38500 0.38528 0.38553 0.38626 0.38641 Eigenvalues --- 0.38697 0.38856 0.39139 0.39289 0.39393 Eigenvalues --- 0.39565 0.40020 0.40229 0.40625 0.40824 Eigenvalues --- 0.41176 0.41256 0.41308 0.41335 0.41612 Eigenvalues --- 0.43241 0.44685 0.46641 0.47276 0.49134 Eigenvalues --- 0.51359 0.51790 0.54031 0.56294 0.58106 Eigenvalues --- 0.61626 0.68848 0.74387 0.79356 0.83999 Eigenvalues --- 1.16552 2.15547 3.50421 24.157731000.00000 RFO step: Lambda=-1.24825874D-04. Quartic linear search produced a step of 0.08592. Maximum step size ( 0.051) exceeded in Quadratic search. -- Step size scaled by 0.008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.58489 0.00002 0.00000 0.00001 0.00001 2.58490 r2 2.53043 0.00001 0.00000 -0.00002 -0.00002 2.53042 r3 2.54505 -0.00001 0.00000 -0.00001 -0.00001 2.54504 r4 2.57194 -0.00003 0.00000 0.00000 0.00000 2.57194 r5 2.64462 0.00001 0.00000 0.00002 0.00002 2.64464 r6 2.89335 0.00001 0.00000 0.00012 0.00012 2.89347 r7 3.71649 0.00001 0.00001 0.00004 0.00005 3.71654 r8 3.57295 -0.00001 0.00000 0.00009 0.00009 3.57304 r9 3.55353 0.00000 0.00000 0.00006 0.00006 3.55359 r10 3.56561 0.00000 0.00000 -0.00004 -0.00004 3.56558 r11 3.66992 0.00000 -0.00001 0.00028 0.00027 3.67019 r12 3.56186 -0.00001 -0.00001 -0.00066 -0.00067 3.56119 r13 3.59420 0.00001 0.00001 0.00007 0.00007 3.59427 r14 3.55780 -0.00001 0.00000 -0.00002 -0.00002 3.55778 r15 2.82612 0.00000 0.00000 -0.00001 -0.00001 2.82612 r16 2.00844 0.00000 0.00000 -0.00002 -0.00002 2.00842 r17 2.01967 0.00000 0.00000 0.00000 0.00000 2.01967 r18 2.02100 0.00000 0.00000 0.00000 0.00000 2.02100 r19 2.01197 -0.00001 0.00000 -0.00003 -0.00003 2.01194 r20 2.07032 0.00000 0.00000 0.00001 0.00001 2.07033 r21 2.05722 0.00000 0.00000 0.00000 -0.00001 2.05721 r22 2.05170 0.00000 0.00000 0.00001 0.00001 2.05171 r23 2.05758 0.00000 0.00000 -0.00001 -0.00001 2.05758 r24 2.05877 0.00000 0.00000 0.00000 0.00000 2.05877 r25 2.05036 0.00001 0.00000 0.00011 0.00011 2.05047 r26 2.04905 0.00000 0.00000 -0.00005 -0.00005 2.04900 r27 2.05652 0.00000 0.00000 0.00002 0.00002 2.05654 r28 2.05606 -0.00001 0.00000 -0.00003 -0.00003 2.05604 r29 2.05069 -0.00001 0.00000 -0.00005 -0.00004 2.05064 r30 2.05559 0.00000 0.00000 0.00019 0.00019 2.05578 r31 2.04407 0.00002 -0.00001 -0.00030 -0.00031 2.04376 r32 2.05753 -0.00001 0.00001 0.00010 0.00010 2.05764 r33 2.05486 0.00000 0.00000 0.00001 0.00001 2.05487 r34 2.05625 0.00000 0.00000 -0.00001 -0.00002 2.05623 r35 2.05507 -0.00001 0.00000 0.00003 0.00004 2.05511 r36 2.05713 0.00000 0.00000 0.00002 0.00002 2.05715 r37 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 r38 2.05640 0.00000 0.00000 -0.00001 -0.00001 2.05639 r39 2.03940 0.00000 0.00000 0.00005 0.00005 2.03945 r40 2.03642 0.00000 0.00000 0.00000 0.00000 2.03642 r41 2.03947 0.00000 0.00000 -0.00005 -0.00005 2.03942 a1 2.12175 0.00010 0.00000 0.00000 0.00000 2.12175 a2 2.08171 0.00006 0.00000 -0.00002 -0.00002 2.08168 a3 2.11803 0.00000 0.00000 0.00003 0.00003 2.11806 a4 2.11645 0.00011 0.00000 0.00005 0.00005 2.11650 a5 2.15641 -0.00006 0.00000 -0.00008 -0.00008 2.15633 a6 1.92238 0.00012 -0.00005 0.00022 0.00017 1.92256 a7 1.91192 -0.00006 0.00002 -0.00025 -0.00023 1.91169 a8 2.00419 -0.00009 0.00005 -0.00018 -0.00012 2.00406 a9 1.90285 0.00021 -0.00006 0.00068 0.00062 1.90347 a10 2.03854 -0.00002 -0.00003 0.00012 0.00010 2.03864 a11 1.90761 -0.00002 0.00001 0.00102 0.00103 1.90864 a12 1.94481 0.00005 -0.00003 0.00044 0.00041 1.94522 a13 1.91747 -0.00003 0.00002 -0.00027 -0.00025 1.91722 a14 2.11516 0.00001 -0.00001 0.00005 0.00004 2.11520 a15 2.05206 0.00000 0.00000 -0.00003 -0.00003 2.05203 a16 2.11954 0.00000 0.00000 0.00000 0.00000 2.11953 a17 2.03676 0.00000 0.00000 0.00000 0.00000 2.03676 a18 2.05757 -0.00001 0.00000 -0.00008 -0.00008 2.05749 a19 1.83981 0.00001 0.00000 0.00004 0.00004 1.83985 a20 1.89996 0.00000 0.00000 -0.00016 -0.00015 1.89980 a21 2.02734 0.00000 -0.00001 0.00005 0.00004 2.02738 a22 1.92905 0.00000 0.00001 0.00017 0.00017 1.92923 a23 1.86352 0.00000 0.00000 -0.00017 -0.00017 1.86335 a24 1.97096 0.00001 -0.00003 -0.00021 -0.00024 1.97072 a25 1.99688 -0.00001 0.00002 0.00028 0.00030 1.99718 a26 1.90091 -0.00001 0.00001 -0.00013 -0.00012 1.90079 a27 1.94452 0.00000 0.00001 -0.00018 -0.00017 1.94435 a28 1.99674 0.00002 -0.00002 0.00030 0.00027 1.99701 a29 1.89296 -0.00001 0.00001 -0.00141 -0.00140 1.89155 a30 1.99337 0.00000 0.00005 0.00232 0.00237 1.99574 a31 1.95515 0.00000 -0.00006 -0.00121 -0.00126 1.95388 a32 1.89317 -0.00001 0.00002 -0.00026 -0.00024 1.89293 a33 1.96763 0.00000 0.00000 0.00020 0.00020 1.96783 a34 1.99098 0.00003 -0.00002 -0.00009 -0.00011 1.99087 a35 1.95672 -0.00001 0.00000 -0.00021 -0.00021 1.95651 a36 1.96833 0.00001 -0.00002 0.00048 0.00046 1.96879 a37 1.91776 0.00000 0.00002 -0.00028 -0.00026 1.91751 a38 1.90223 0.00000 0.00000 0.00007 0.00007 1.90230 a39 1.89900 0.00000 0.00000 -0.00001 -0.00001 1.89899 a40 1.90237 0.00000 0.00000 -0.00006 -0.00006 1.90231 d1 0.00846 0.00009 -0.00001 -0.00005 -0.00006 0.00841 d2 -0.01315 0.00005 0.00000 0.00006 0.00006 -0.01309 d3 0.02116 0.00010 -0.00001 0.00026 0.00025 0.02141 d4 3.22374 0.00004 -0.00001 0.00019 0.00018 3.22392 d6 4.79578 -0.00004 0.00004 0.00079 0.00082 4.79661 d7 2.73848 -0.00003 0.00003 0.00124 0.00127 2.73975 d8 0.64485 0.00003 -0.00001 0.00124 0.00123 0.64608 d10 2.94098 0.00010 -0.00005 -0.00192 -0.00197 2.93901 d11 0.92825 0.00008 0.00001 -0.00110 -0.00109 0.92716 d12 5.09957 0.00014 0.00004 -0.00183 -0.00179 5.09778 d13 3.14043 0.00001 0.00005 0.00129 0.00134 3.14177 d14 3.15419 -0.00001 0.00002 -0.00007 -0.00005 3.15414 d15 3.15194 -0.00001 -0.00001 0.00007 0.00006 3.15201 d16 3.12041 0.00000 0.00000 0.00005 0.00005 3.12046 d17 3.12013 0.00000 0.00000 -0.00006 -0.00007 3.12006 d18 8.07459 0.00009 0.00003 -0.00011 -0.00008 8.07451 d19 3.22018 0.00001 0.00003 0.00513 0.00516 3.22533 d20 1.11802 0.00001 0.00003 0.00539 0.00543 1.12344 d21 5.26321 0.00002 0.00003 0.00512 0.00515 5.26836 d22 3.15781 -0.00001 0.00008 0.00234 0.00242 3.16022 d23 1.11028 -0.00003 0.00011 0.00258 0.00269 1.11297 d24 5.21882 -0.00001 0.00011 0.00229 0.00240 5.22121 d25 3.01889 -0.00001 0.00024 0.00080 0.00103 3.01992 d26 0.96271 0.00001 0.00022 0.00107 0.00129 0.96400 d27 5.10979 -0.00002 0.00023 0.00099 0.00121 5.11100 d28 3.55622 0.00000 -0.00047 -0.02318 -0.02365 3.53256 d29 1.47361 -0.00001 -0.00051 -0.02361 -0.02411 1.44949 d30 5.61008 0.00000 -0.00051 -0.02503 -0.02553 5.58455 d31 2.55129 0.00001 -0.00013 -0.00324 -0.00337 2.54792 d32 0.49103 0.00001 -0.00014 -0.00308 -0.00321 0.48782 d33 4.61169 -0.00001 -0.00012 -0.00338 -0.00350 4.60820 d34 1.05633 -0.00003 -0.00011 -0.00187 -0.00198 1.05436 d35 -1.06353 0.00000 -0.00010 -0.00197 -0.00207 -1.06560 d36 3.13332 -0.00003 -0.00010 -0.00210 -0.00220 3.13112 d37 -4.20358 -0.00001 -0.00071 -0.01528 -0.01599 -4.21958 d38 -0.00752 -0.00002 -0.00073 -0.01570 -0.01643 -0.02395 d39 -2.09466 -0.00001 -0.00071 -0.01528 -0.01600 -2.11066 d5 10.04184 -0.00007 0.00000 -0.00003 -0.00003 10.04180 d9 6.02139 0.01793 0.00000 0.00000 0.00000 6.02139 Item Value Threshold Converged? Maximum Force 0.000207 0.002500 YES RMS Force 0.000040 0.001667 YES Maximum Displacement 0.025531 0.010000 NO RMS Displacement 0.004790 0.006667 YES Predicted change in Energy=-1.104149D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.367870( 1) 3 3 N 2 1.339040( 2) 1 121.568( 42) 4 4 C 3 1.346778( 3) 2 119.272( 43) 1 0.482( 82) 0 5 5 C 4 1.361011( 4) 3 121.356( 44) 2 -0.750( 83) 0 6 6 C 1 1.399481( 5) 2 121.266( 45) 3 1.227( 84) 0 7 7 C 6 1.531158( 6) 1 123.548( 46) 2 184.717( 85) 0 8 8 Si 7 1.966708( 7) 6 110.155( 47) 1 575.353( 86) 0 9 9 C 8 1.890774( 8) 7 109.532( 48) 6 274.825( 87) 0 10 10 C 8 1.880477( 9) 7 114.824( 49) 6 156.976( 88) 0 11 11 C 8 1.886823( 10) 7 109.061( 50) 6 37.018( 89) 0 12 12 Si 7 1.942178( 11) 6 116.805( 51) 1 345.000( 90) 0 13 13 C 12 1.884500( 12) 7 109.357( 52) 6 168.393( 91) 0 14 14 C 12 1.902008( 13) 7 111.453( 53) 6 53.123( 92) 0 15 15 C 12 1.882698( 14) 7 109.849( 54) 6 292.081( 93) 0 16 16 C 3 1.495516( 15) 2 121.192( 55) 1 180.010( 94) 0 17 17 H 1 1.062810( 16) 2 117.573( 56) 3 180.719( 95) 0 18 18 H 2 1.068763( 17) 1 121.440( 57) 6 180.597( 96) 0 19 19 H 4 1.069465( 18) 3 116.698( 58) 2 178.789( 97) 0 20 20 H 5 1.064673( 19) 4 117.886( 59) 3 178.766( 98) 0 21 21 H 7 1.095572( 20) 6 105.416( 60) 1 462.635( 99) 0 22 22 H 9 1.088631( 21) 8 108.851( 61) 7 184.798(100) 0 23 23 H 9 1.085716( 22) 8 116.160( 62) 7 64.369(101) 0 24 24 H 9 1.088822( 23) 8 110.536( 63) 7 301.855(102) 0 25 25 H 10 1.089453( 24) 8 106.762( 64) 7 181.067(103) 0 26 26 H 10 1.085060( 25) 8 112.914( 65) 7 63.769(104) 0 27 27 H 10 1.084283( 26) 8 114.430( 66) 7 299.153(105) 0 28 28 H 11 1.088272( 27) 8 108.907( 67) 7 173.029(106) 0 29 29 H 11 1.088007( 28) 8 111.403( 68) 7 55.233(107) 0 30 30 H 11 1.085153( 29) 8 114.420( 69) 7 292.839(108) 0 31 31 H 13 1.087871( 30) 12 108.378( 70) 7 202.401(109) 0 32 32 H 13 1.081512( 31) 12 114.348( 71) 7 83.050(110) 0 33 33 H 13 1.088854( 32) 12 111.949( 72) 7 319.971(111) 0 34 34 H 14 1.087389( 33) 12 108.457( 73) 7 145.985(112) 0 35 35 H 14 1.088110( 34) 12 112.748( 74) 7 27.950(113) 0 36 36 H 14 1.087518( 35) 12 114.069( 75) 7 264.030(114) 0 37 37 H 15 1.088597( 36) 12 112.100( 76) 7 60.410(115) 0 38 38 H 15 1.086285( 37) 12 112.803( 77) 7 -61.054(116) 0 39 39 H 15 1.088195( 38) 12 109.865( 78) 7 179.400(117) 0 40 40 H 16 1.079229( 39) 3 108.994( 79) 2 -241.764(118) 0 41 41 H 16 1.077629( 40) 3 108.804( 80) 2 -1.372(119) 0 42 42 H 16 1.079215( 41) 3 108.995( 81) 2 -120.932(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.367870 3 7 0 1.140893 0.000000 2.068863 4 6 0 2.316953 0.009876 1.412665 5 6 0 2.369172 0.004634 0.052666 6 6 0 1.195950 -0.025611 -0.726357 7 6 0 1.261393 0.077956 -2.252606 8 14 0 2.723337 -1.040257 -2.945614 9 6 0 4.344380 -0.068728 -2.887517 10 6 0 2.533225 -1.564345 -4.741550 11 6 0 2.829561 -2.620583 -1.920243 12 14 0 -0.399340 -0.197559 -3.221170 13 6 0 -0.167803 0.320807 -5.018119 14 6 0 -1.781851 0.933201 -2.567201 15 6 0 -0.943442 -1.992649 -3.059432 16 6 0 1.131089 -0.000225 3.564347 17 1 0 -0.942026 0.011820 -0.491948 18 1 0 -0.911796 0.010030 1.925349 19 1 0 3.201907 0.029663 2.012849 20 1 0 3.328139 0.033264 -0.408951 21 1 0 1.570148 1.108131 -2.461622 22 1 0 5.128487 -0.664766 -3.351231 23 1 0 4.702992 0.205453 -1.900095 24 1 0 4.260753 0.848869 -3.467649 25 1 0 3.394940 -2.186796 -4.980111 26 1 0 2.547422 -0.725857 -5.430092 27 1 0 1.648991 -2.158262 -4.944185 28 1 0 3.553391 -3.290982 -2.379560 29 1 0 1.876990 -3.145924 -1.900625 30 1 0 3.142682 -2.468318 -0.892466 31 1 0 -1.145536 0.544958 -5.439138 32 1 0 0.282627 -0.435891 -5.645965 33 1 0 0.428890 1.227304 -5.106567 34 1 0 -2.419802 1.214818 -3.401542 35 1 0 -1.401310 1.857284 -2.136802 36 1 0 -2.432458 0.460410 -1.835165 37 1 0 -1.115742 -2.276555 -2.022729 38 1 0 -0.220741 -2.690488 -3.472638 39 1 0 -1.879457 -2.144849 -3.593173 40 1 0 1.611648 -0.899274 3.918619 41 1 0 0.109012 0.024055 3.905013 42 1 0 1.653223 0.875093 3.919170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367870 0.000000 3 N 2.362590 1.339040 0.000000 4 C 2.713668 2.317407 1.346778 0.000000 5 C 2.369762 2.709752 2.360877 1.361011 0.000000 6 C 1.399481 2.411792 2.795879 2.415227 1.408631 7 C 2.582910 3.834715 4.323851 3.814846 2.558677 8 Si 4.144314 5.206231 5.360153 4.501391 3.194826 9 C 5.216907 6.081667 5.901928 4.754808 3.542810 10 C 5.598812 6.796280 7.125130 6.356045 5.047090 11 C 4.308272 5.068093 5.062808 4.276723 3.316036 12 Si 3.251836 4.610617 5.513237 5.375286 4.292265 13 C 5.031162 6.396244 7.213939 6.901136 5.678826 14 C 3.261346 4.419349 5.559351 5.787233 4.995691 15 C 3.771055 4.945881 5.883410 5.885570 4.964646 16 C 3.739509 2.470601 1.495516 2.456850 3.723544 17 H 1.062810 2.084820 3.300976 3.774718 3.355695 18 H 2.130361 1.068763 2.057724 3.269200 3.777793 19 H 3.782149 3.266357 2.061989 1.069465 2.129881 20 H 3.353336 3.772892 3.305256 2.083586 1.064673 21 H 3.122963 4.284662 4.683749 4.095605 2.859683 22 H 6.162309 7.000944 6.761674 5.572663 4.432655 23 H 5.076485 5.730614 5.336982 4.087274 3.049642 24 H 5.558704 6.500527 6.411480 5.319750 4.084536 25 H 6.411645 7.523600 7.716918 6.845072 5.584210 26 H 6.041699 7.295788 7.664171 6.886055 5.534079 27 H 5.641120 6.871631 7.355209 6.749559 5.492295 28 H 5.396245 6.123756 6.036487 5.177394 4.263705 29 H 4.127021 4.909480 5.118155 4.596796 3.739466 30 H 4.094574 4.591096 4.343871 3.483805 2.758094 31 H 5.585110 6.924204 7.867326 7.695606 6.542556 32 H 5.669815 7.033048 7.774651 7.359447 6.084581 33 H 5.269463 6.603678 7.314370 6.895455 5.645998 34 H 4.347610 5.484389 6.639251 6.860417 6.027468 35 H 3.158970 4.206649 5.253562 5.462336 4.737363 36 H 3.081665 4.048242 5.312461 5.771333 5.179506 37 H 3.243303 4.233645 5.197714 5.367783 4.653570 38 H 4.398484 5.542380 6.308803 6.131724 5.138005 39 H 4.587333 5.722297 6.766205 6.878307 5.996938 40 H 4.331476 3.148400 2.109953 2.757502 4.041842 41 H 3.906608 2.539597 2.106372 3.329715 4.466461 42 H 4.342675 3.163553 2.109955 2.733442 4.027423 6 7 8 9 10 6 C 0.000000 7 C 1.531158 0.000000 8 Si 2.878805 1.966708 0.000000 9 C 3.819042 3.151101 1.890774 0.000000 10 C 4.503085 3.241844 1.880477 2.992422 0.000000 11 C 3.290582 3.138747 1.886823 3.121259 3.027082 12 Si 2.966244 1.942178 3.246102 4.757184 3.574856 13 C 4.516530 3.122441 3.808734 5.005097 3.305426 14 C 3.629783 3.176751 4.932996 6.215881 5.439248 15 C 3.726859 3.130443 3.790155 5.629573 3.885895 16 C 4.291269 5.818937 6.782073 7.208084 8.567402 17 H 2.151114 2.821231 4.534559 5.804423 5.711461 18 H 3.387537 4.709848 6.167947 7.127220 7.667748 19 H 3.395610 4.686367 5.095107 5.032743 6.972080 20 H 2.156489 2.769928 2.820087 2.680752 4.685685 21 H 2.106309 1.095572 2.485892 3.043476 3.642488 22 H 4.771093 4.088158 2.467847 1.088631 3.078573 23 H 3.705454 3.461954 2.562018 1.085716 3.989228 24 H 4.203858 3.326680 2.490977 1.088822 3.229671 25 H 5.253636 4.137681 2.429975 3.125155 1.089453 26 H 4.943880 3.520853 2.510463 3.182070 1.085060 27 H 4.748002 3.520725 2.529514 3.982608 1.084283 28 H 4.353534 4.076655 2.464787 3.356576 3.098550 29 H 3.402804 3.300947 2.498427 4.065846 3.317061 30 H 3.127966 3.445684 2.535868 3.344000 4.000506 31 H 5.293242 4.020620 4.868136 6.084946 4.297566 32 H 5.020462 3.568881 3.689745 4.923584 2.675176 33 H 4.620001 3.187343 3.882787 4.683475 3.514935 34 H 4.665720 4.020411 5.634279 6.904047 5.835396 35 H 3.504341 3.204591 5.105157 6.106230 5.828621 36 H 3.825051 3.736985 5.483367 6.878442 6.099566 37 H 3.477247 3.353705 4.137472 5.952755 4.605887 38 H 4.080519 3.368899 3.415934 5.296821 3.234604 39 H 4.708283 4.074668 4.777569 6.598816 4.596468 40 H 4.744670 6.257929 6.955101 7.381133 8.734423 41 H 4.757467 6.264755 7.409355 8.005336 9.119368 42 H 4.754082 6.235365 7.206870 7.379980 9.040649 11 12 13 14 15 11 C 0.000000 12 Si 4.241374 0.000000 13 C 5.218505 1.884500 0.000000 14 C 5.857735 1.902008 2.997863 0.000000 15 C 3.990941 1.882698 3.128921 3.083151 0.000000 16 C 6.311245 6.958763 8.686133 6.852181 7.221349 17 H 4.816061 2.790520 4.602295 2.420935 3.257281 18 H 5.975488 5.176133 6.990125 4.668216 5.372128 19 H 4.757275 6.357323 7.802193 6.828696 6.855779 20 H 3.094428 4.675035 5.792125 5.619603 5.419943 21 H 3.972722 2.482060 3.189989 3.358221 4.036130 22 H 3.340360 5.549060 5.639198 7.135894 6.222278 23 H 3.390668 5.285967 5.784464 6.559561 6.169111 24 H 4.059542 4.782492 4.721749 6.109909 5.943443 25 H 3.141753 4.631144 4.356908 6.508125 4.748501 26 H 3.998578 3.720463 2.938992 5.448966 4.405783 27 H 3.278980 3.317951 3.074408 5.194023 3.209428 28 H 1.088272 5.089367 5.818445 6.807624 4.729631 29 H 1.088007 3.952008 5.090989 5.520028 3.260018 30 H 1.085153 4.808859 5.979928 6.214990 4.649561 31 H 6.180993 2.455102 1.087871 2.967095 3.484722 32 H 5.014056 2.530122 1.081512 3.951617 3.258358 33 H 5.542753 2.504181 1.088854 3.379683 4.054892 34 H 6.667860 2.471763 2.912744 1.087389 3.547467 35 H 6.164289 2.530252 3.490600 1.088110 3.985332 36 H 6.098246 2.547057 3.908880 1.087518 3.119855 37 H 3.961601 2.504339 4.076424 3.323053 1.088597 38 H 3.423325 2.511936 3.385145 4.048210 1.086285 39 H 5.019947 2.474080 3.322603 3.246003 1.088195 40 H 6.207942 7.450709 9.193494 7.545838 7.511136 41 H 6.951914 7.147728 8.932355 6.803783 7.326544 42 H 6.906683 7.506534 9.137752 7.340036 7.979192 16 17 18 19 20 16 C 0.000000 17 H 4.555379 0.000000 18 H 2.619122 2.417486 0.000000 19 H 2.587727 4.842159 4.114681 0.000000 20 H 4.540402 4.271026 4.840098 2.425090 0.000000 21 H 6.142762 3.375282 5.158622 4.883300 2.908492 22 H 8.015362 6.744213 8.048768 5.741715 3.519305 23 H 6.531532 5.821219 6.796915 4.194673 2.035528 24 H 7.743690 6.051807 7.519531 5.641641 3.300093 25 H 9.105705 6.617159 8.429673 7.338354 5.082187 26 H 9.134138 6.091444 8.161509 7.509763 5.137863 27 H 8.793206 5.589727 7.645235 7.456466 5.309489 28 H 7.212951 5.889003 7.026152 5.517561 3.871000 29 H 6.349623 4.461230 5.689943 5.211049 3.799758 30 H 5.477332 4.795450 5.524588 3.832006 2.554621 31 H 9.302848 4.979995 7.387587 8.642795 6.751176 32 H 9.259565 5.316401 7.677909 8.209529 6.076312 33 H 8.785480 4.965030 7.261338 7.733695 5.647917 34 H 7.912570 3.478040 5.665806 7.894544 6.587146 35 H 6.508954 2.514403 4.489214 6.461378 5.355390 36 H 6.485814 2.055931 4.081264 6.836580 5.949875 37 H 6.437806 2.758646 4.566988 6.344023 5.261903 38 H 7.654026 4.087449 6.075246 7.014578 5.422135 39 H 8.055612 3.891991 6.002828 7.872499 6.480934 40 H 1.079229 5.177301 3.341815 2.650247 4.748035 41 H 1.077629 4.520851 2.227401 3.625785 5.382672 42 H 1.079215 5.190233 3.361991 2.597544 4.716636 21 22 23 24 25 21 H 0.000000 22 H 4.073861 0.000000 23 H 3.308300 1.744742 0.000000 24 H 2.884209 1.748602 1.751224 0.000000 25 H 4.530915 2.824006 4.113436 3.500348 0.000000 26 H 3.623589 3.314709 4.239659 3.044084 1.747888 27 H 4.103494 4.107911 4.917374 4.247859 1.746552 28 H 4.826198 3.212800 3.711675 4.338510 2.829700 29 H 4.301843 4.339658 4.383836 4.908795 3.564735 30 H 4.210237 3.638921 3.255601 4.345732 4.105086 31 H 4.069117 6.722065 6.844368 5.762560 5.318751 32 H 3.765867 5.366614 5.829450 4.713932 3.632564 33 H 2.883124 5.361655 5.439998 4.184786 4.524325 34 H 4.100552 7.778948 7.348969 6.690897 6.919110 35 H 3.081607 7.104493 6.328275 5.903136 6.887888 36 H 4.102784 7.793097 7.140298 6.900360 7.131406 37 H 4.343124 6.584314 6.327169 6.384573 5.394481 38 H 4.319599 5.721235 5.924737 5.710592 3.949599 39 H 4.874634 7.166622 7.191597 6.832297 5.453863 40 H 6.688712 8.079225 6.680888 8.039324 9.166528 41 H 6.621493 8.850010 7.405189 8.501378 9.727826 42 H 6.385586 8.204107 6.604040 7.833582 9.571099 26 27 28 29 30 26 H 0.000000 27 H 1.759281 0.000000 28 H 4.110668 3.389263 0.000000 29 H 4.331667 3.207915 1.749497 0.000000 30 H 4.896995 4.329397 1.748401 1.754284 0.000000 31 H 3.905508 3.919408 6.793775 5.939642 6.938363 32 H 2.293464 2.307815 5.433126 4.890179 5.908167 33 H 2.899601 3.602370 6.133024 5.612502 6.227434 34 H 5.705659 5.505678 7.551538 6.303273 7.127565 35 H 5.754204 5.771511 7.149310 5.986244 6.395863 36 H 6.255392 5.760353 7.085174 5.619722 6.367756 37 H 5.237706 4.024009 4.791367 3.118840 4.410039 38 H 3.918434 2.438157 3.974857 2.660662 4.244910 39 H 4.998507 3.778274 5.683513 4.240020 5.711421 40 H 9.397029 8.951858 7.011255 6.243513 5.287013 41 H 9.677417 9.243503 7.896143 6.846893 6.199264 42 H 9.527400 9.368049 7.787221 7.077335 6.045554 31 32 33 34 35 31 H 0.000000 32 H 1.744847 0.000000 33 H 1.747861 1.754583 0.000000 34 H 2.494847 3.881417 3.319987 0.000000 35 H 3.562730 4.517579 3.544857 1.746326 0.000000 36 H 3.827785 4.764162 4.413333 1.738628 1.762244 37 H 4.430990 4.297828 4.916601 3.973837 4.145260 38 H 3.897496 3.171741 4.294279 4.482448 4.884713 39 H 3.343843 3.436438 4.357780 3.408234 4.285639 40 H 9.861820 9.667590 9.347472 8.620135 7.303742 41 H 9.442372 9.563623 9.097181 7.822951 6.491943 42 H 9.773432 9.751361 9.115205 8.384377 6.853442 36 37 38 39 40 36 H 0.000000 37 H 3.043008 0.000000 38 H 4.183440 1.753455 0.000000 39 H 3.191203 1.751256 1.750311 0.000000 40 H 7.163070 6.680957 7.822837 8.376532 0.000000 41 H 6.292783 6.475412 7.868114 8.054871 1.763699 42 H 7.069450 7.273666 8.418072 8.833752 1.774854 41 42 41 H 0.000000 42 H 1.763251 0.000000 Interatomic angles: C1-C2-N3=121.5676 C2-N3-C4=119.2717 N3-C4-C5=121.3556 C2-C1-C6=121.2665 C1-C6-C7=123.5484 C6-C7-Si8=110.1545 C7-Si8-C9=109.5318 C7-Si8-C10=114.8244 C9-Si8-C10=105.024 C7-Si8-C11=109.0607 C9-Si8-C11=111.4319 C10-Si8-C11=106.934 C6-C7-Si12=116.8052 Si8-C7-Si12=112.2867 C7-Si12-C13=109.3568 C7-Si12-C14=111.4527 C13-Si12-C14=104.6926 C7-Si12-C15=109.8487 C13-Si12-C15=112.3146 C14-Si12-C15=109.1014 C2-N3-C16=121.192 C4-N3-C16=119.5347 C2-C1-H17=117.5727 C6-C1-H17=121.1588 C1-C2-H18=121.4404 N3-C2-H18=116.9892 N3-C4-H19=116.6977 C5-C4-H19=121.945 C4-C5-H20=117.8857 C6-C7-H21=105.4156 Si8-C7-H21=104.9464 Si12-C7-H21=106.2142 Si8-C9-H22=108.8508 Si8-C9-H23=116.1603 H22-C9-H23=106.7238 Si8-C9-H24=110.5365 H22-C9-H24=106.8446 H23-C9-H24=107.2845 Si8-C10-H25=106.762 Si8-C10-H26=112.914 H25-C10-H26=106.9901 Si8-C10-H27=114.4303 H25-C10-H27=106.927 H26-C10-H27=108.3824 Si8-C11-H28=108.9072 Si8-C11-H29=111.4028 H28-C11-H29=107.0071 Si8-C11-H30=114.4202 H28-C11-H30=107.1133 H29-C11-H30=107.6562 Si12-C13-H31=108.3779 Si12-C13-H32=114.3476 H31-C13-H32=107.0861 Si12-C13-H33=111.9493 H31-C13-H33=106.8307 H32-C13-H33=107.8846 Si12-C14-H34=108.4569 Si12-C14-H35=112.7484 H34-C14-H35=106.7821 Si12-C14-H36=114.0687 H34-C14-H36=106.1464 H35-C14-H36=108.1906 Si12-C15-H37=112.0996 Si12-C15-H38=112.8031 H37-C15-H38=107.4584 Si12-C15-H39=109.865 H37-C15-H39=107.1265 H38-C15-H39=107.2076 N3-C16-H40=108.9937 N3-C16-H41=108.8041 H40-C16-H41=109.7138 N3-C16-H42=108.9946 H40-C16-H42=110.6281 H41-C16-H42=109.6735 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.612151 1.220856 0.034903 2 6 0 2.970444 1.212752 0.196285 3 7 0 3.691896 0.100204 0.009819 4 6 0 3.067588 -1.036130 -0.354591 5 6 0 1.717665 -1.080046 -0.522308 6 6 0 0.914501 0.057208 -0.308247 7 6 0 -0.587591 0.027206 -0.603654 8 14 0 -1.372973 -1.653894 0.048278 9 6 0 -1.166524 -2.998953 -1.264436 10 6 0 -3.221365 -1.582715 0.386772 11 6 0 -0.535766 -2.137547 1.668545 12 14 0 -1.618264 1.581103 -0.060354 13 6 0 -3.337344 1.489608 -0.826991 14 6 0 -0.868426 3.188238 -0.747735 15 6 0 -1.678019 1.683493 1.818608 16 6 0 5.176665 0.100815 0.188787 17 1 0 1.104074 2.141764 0.187712 18 1 0 3.504909 2.097650 0.467501 19 1 0 3.685542 -1.894746 -0.511654 20 1 0 1.283923 -2.002181 -0.830633 21 1 0 -0.668760 -0.027468 -1.694845 22 1 0 -1.678708 -3.899180 -0.929212 23 1 0 -0.146232 -3.288246 -1.497017 24 1 0 -1.637997 -2.696892 -2.198249 25 1 0 -3.511310 -2.565930 0.755728 26 1 0 -3.807491 -1.393790 -0.506602 27 1 0 -3.511147 -0.863165 1.144363 28 1 0 -1.053550 -2.996856 2.090237 29 1 0 -0.598414 -1.336679 2.402333 30 1 0 0.509443 -2.411766 1.569056 31 1 0 -3.751149 2.495088 -0.862200 32 1 0 -4.038569 0.876466 -0.277438 33 1 0 -3.306735 1.125184 -1.852595 34 1 0 -1.678438 3.879675 -0.967304 35 1 0 -0.325369 3.034901 -1.678091 36 1 0 -0.210834 3.703971 -0.051828 37 1 0 -0.685344 1.777486 2.255420 38 1 0 -2.153224 0.818507 2.272475 39 1 0 -2.246493 2.559952 2.123279 40 1 0 5.434837 -0.581139 0.984413 41 1 0 5.495037 1.097513 0.446697 42 1 0 5.642166 -0.201186 -0.736853 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5668353 0.3055805 0.2295641 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1423.4171539657 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65829653 A.U. after 8 cycles Convg = 0.5833D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000525586 -0.008143291 -0.000570773 2 6 -0.000004665 -0.000007288 -0.000006401 3 7 0.000010874 0.000038401 0.000000795 4 6 0.000003017 -0.000006073 -0.000001225 5 6 -0.000003908 -0.000052818 -0.000018016 6 6 0.000171785 0.015188552 0.001010205 7 6 0.001340600 -0.012306960 -0.000850800 8 14 0.000018680 -0.000012316 0.000082380 9 6 -0.000003083 -0.000007090 -0.000017332 10 6 0.000049486 -0.000008171 -0.000015516 11 6 -0.000015005 0.000011977 -0.000009087 12 14 -0.001005664 0.005257237 0.000285816 13 6 -0.000031372 0.000016968 -0.000016096 14 6 0.000007684 -0.000014073 0.000007022 15 6 -0.000062895 0.000023174 0.000053743 16 6 -0.000006362 -0.000015023 0.000000986 17 1 -0.000021836 0.000009316 -0.000015242 18 1 -0.000001378 -0.000001202 0.000000362 19 1 -0.000000771 0.000002421 -0.000001186 20 1 0.000005095 0.000002250 -0.000017784 21 1 0.000061692 -0.000020804 0.000012380 22 1 0.000003062 0.000004122 -0.000001350 23 1 -0.000006267 -0.000012834 0.000007782 24 1 -0.000004783 0.000003517 0.000001388 25 1 0.000009075 0.000012722 -0.000006825 26 1 0.000004279 -0.000021609 0.000014300 27 1 0.000007986 -0.000005675 0.000006781 28 1 0.000002335 0.000007065 0.000002615 29 1 0.000005747 -0.000002503 0.000000031 30 1 0.000013226 0.000015304 0.000015742 31 1 0.000000369 0.000013374 -0.000005559 32 1 -0.000025857 0.000026533 0.000014257 33 1 0.000006097 -0.000010804 0.000000304 34 1 -0.000001858 -0.000005276 -0.000001800 35 1 -0.000000043 -0.000001158 0.000003171 36 1 0.000007892 0.000012315 0.000009844 37 1 0.000002196 -0.000007026 0.000008392 38 1 -0.000000642 0.000031221 -0.000000656 39 1 -0.000008449 -0.000015731 0.000016733 40 1 -0.000004815 -0.000001678 -0.000000035 41 1 -0.000001136 0.000007026 0.000001259 42 1 0.000005200 -0.000004094 -0.000000603 ------------------------------------------------------------------- Cartesian Forces: Max 0.015188552 RMS 0.001954661 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000042( 1) 3 N 2 -0.000013( 2) 1 -0.000179( 42) 4 C 3 0.000021( 3) 2 -0.000110( 43) 1 -0.000231( 82) 0 5 C 4 0.000036( 4) 3 -0.000030( 44) 2 -0.000112( 83) 0 6 C 1 -0.000009( 5) 2 -0.000174( 45) 3 -0.000233( 84) 0 7 C 6 -0.000077( 6) 1 0.000014( 46) 2 -0.000104( 85) 0 8 Si 7 0.000043( 7) 6 -0.000609( 47) 1 -0.000355( 86) 0 9 C 8 -0.000016( 8) 7 0.000006( 48) 6 0.000010( 87) 0 10 C 8 0.000000( 9) 7 0.000263( 49) 6 0.000032( 88) 0 11 C 8 -0.000021( 10) 7 -0.000029( 50) 6 -0.000114( 89) 0 12 Si 7 0.000009( 11) 6 -0.000636( 51) 1 0.018088( 90) 0 13 C 12 0.000013( 12) 7 0.000123( 52) 6 -0.000173( 91) 0 14 C 12 -0.000009( 13) 7 -0.000072( 53) 6 -0.000025( 92) 0 15 C 12 -0.000003( 14) 7 0.000004( 54) 6 0.000307( 93) 0 16 C 3 0.000002( 15) 2 -0.000017( 55) 1 0.000013( 94) 0 17 H 1 0.000027( 16) 2 0.000007( 56) 3 0.000016( 95) 0 18 H 2 0.000001( 17) 1 -0.000001( 57) 6 0.000002( 96) 0 19 H 4 -0.000001( 18) 3 0.000001( 58) 2 -0.000004( 97) 0 20 H 5 0.000012( 19) 4 0.000028( 59) 3 -0.000004( 98) 0 21 H 7 -0.000005( 20) 6 -0.000021( 60) 1 0.000130( 99) 0 22 H 9 0.000001( 21) 8 0.000010( 61) 7 0.000004( 100) 0 23 H 9 0.000002( 22) 8 -0.000029( 62) 7 0.000015( 101) 0 24 H 9 0.000003( 23) 8 -0.000007( 63) 7 0.000008( 102) 0 25 H 10 0.000001( 24) 8 0.000004( 64) 7 -0.000033( 103) 0 26 H 10 -0.000026( 25) 8 0.000004( 65) 7 0.000009( 104) 0 27 H 10 -0.000005( 26) 8 -0.000008( 66) 7 -0.000019( 105) 0 28 H 11 -0.000004( 27) 8 -0.000007( 67) 7 0.000012( 106) 0 29 H 11 -0.000004( 28) 8 0.000008( 68) 7 0.000005( 107) 0 30 H 11 0.000021( 29) 8 -0.000027( 69) 7 -0.000012( 108) 0 31 H 13 0.000005( 30) 12 0.000016( 70) 7 0.000022( 109) 0 32 H 13 -0.000038( 31) 12 0.000014( 71) 7 0.000020( 110) 0 33 H 13 -0.000006( 32) 12 -0.000001( 72) 7 0.000021( 111) 0 34 H 14 0.000001( 33) 12 -0.000006( 73) 7 0.000010( 112) 0 35 H 14 0.000000( 34) 12 0.000001( 74) 7 -0.000006( 113) 0 36 H 14 -0.000003( 35) 12 0.000014( 75) 7 0.000030( 114) 0 37 H 15 0.000009( 36) 12 0.000007( 76) 7 -0.000009( 115) 0 38 H 15 -0.000020( 37) 12 -0.000049( 77) 7 -0.000005( 116) 0 39 H 15 0.000001( 38) 12 0.000040( 78) 7 -0.000028( 117) 0 40 H 16 -0.000001( 39) 3 0.000001( 79) 2 -0.000010( 118) 0 41 H 16 0.000002( 40) 3 0.000002( 80) 2 -0.000013( 119) 0 42 H 16 -0.000001( 41) 3 -0.000001( 81) 2 -0.000013( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.018088081 RMS 0.001654704 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 85 out of a maximum of 130 on scan point 19 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 62 63 65 64 66 67 68 69 70 71 72 73 74 75 77 76 79 78 80 81 83 82 85 84 Trust test=-2.40D-01 RLast= 5.25D-02 DXMaxT set to 5.00D-02 Eigenvalues --- 0.00050 0.00070 0.00330 0.00391 0.00615 Eigenvalues --- 0.00743 0.01593 0.03228 0.03654 0.04195 Eigenvalues --- 0.05906 0.07520 0.07828 0.07926 0.08040 Eigenvalues --- 0.08243 0.08285 0.08377 0.08469 0.08975 Eigenvalues --- 0.09040 0.09351 0.09633 0.09693 0.10074 Eigenvalues --- 0.10638 0.11841 0.13181 0.14110 0.15914 Eigenvalues --- 0.17187 0.17805 0.18318 0.18517 0.18754 Eigenvalues --- 0.18958 0.19595 0.19837 0.20035 0.20196 Eigenvalues --- 0.20673 0.21776 0.22058 0.22705 0.23265 Eigenvalues --- 0.23665 0.24511 0.26907 0.28437 0.29510 Eigenvalues --- 0.30035 0.30211 0.30380 0.30752 0.31230 Eigenvalues --- 0.31720 0.31763 0.31998 0.32508 0.32700 Eigenvalues --- 0.33141 0.33333 0.33395 0.33727 0.33942 Eigenvalues --- 0.34154 0.34267 0.34743 0.35117 0.35183 Eigenvalues --- 0.35667 0.36405 0.36622 0.37441 0.37622 Eigenvalues --- 0.38185 0.38388 0.38414 0.38427 0.38465 Eigenvalues --- 0.38500 0.38528 0.38553 0.38627 0.38641 Eigenvalues --- 0.38696 0.38857 0.39140 0.39289 0.39393 Eigenvalues --- 0.39565 0.40019 0.40229 0.40625 0.40824 Eigenvalues --- 0.41176 0.41256 0.41309 0.41338 0.41612 Eigenvalues --- 0.43241 0.44690 0.46650 0.47276 0.49134 Eigenvalues --- 0.51349 0.51790 0.54031 0.56293 0.58099 Eigenvalues --- 0.61626 0.68831 0.74388 0.79353 0.84000 Eigenvalues --- 1.16622 2.15559 3.50422 24.157731000.00000 RFO step: Lambda=-8.69152707D-07. Quartic linear search produced a step of -0.61282. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.58490 -0.00004 0.00000 -0.00001 -0.00001 2.58489 r2 2.53042 -0.00001 0.00001 0.00001 0.00002 2.53044 r3 2.54504 0.00002 0.00001 0.00001 0.00001 2.54505 r4 2.57194 0.00004 0.00000 0.00000 0.00000 2.57194 r5 2.64464 -0.00001 -0.00001 0.00001 0.00000 2.64463 r6 2.89347 -0.00008 -0.00007 -0.00004 -0.00012 2.89335 r7 3.71654 0.00004 -0.00003 0.00005 0.00002 3.71655 r8 3.57304 -0.00002 -0.00006 -0.00006 -0.00012 3.57293 r9 3.55359 0.00000 -0.00004 0.00002 -0.00001 3.55357 r10 3.56558 -0.00002 0.00002 0.00000 0.00003 3.56560 r11 3.67019 0.00001 -0.00016 -0.00010 -0.00026 3.66992 r12 3.56119 0.00001 0.00041 0.00008 0.00049 3.56168 r13 3.59427 -0.00001 -0.00004 0.00000 -0.00005 3.59423 r14 3.55778 0.00000 0.00001 0.00001 0.00002 3.55781 r15 2.82612 0.00000 0.00001 -0.00001 0.00000 2.82611 r16 2.00842 0.00003 0.00001 0.00002 0.00003 2.00845 r17 2.01967 0.00000 0.00000 0.00000 0.00000 2.01967 r18 2.02100 0.00000 0.00000 0.00000 0.00000 2.02099 r19 2.01194 0.00001 0.00002 0.00001 0.00002 2.01196 r20 2.07033 0.00000 -0.00001 -0.00003 -0.00003 2.07030 r21 2.05721 0.00000 0.00000 0.00001 0.00001 2.05722 r22 2.05171 0.00000 0.00000 -0.00002 -0.00002 2.05168 r23 2.05758 0.00000 0.00000 0.00001 0.00001 2.05758 r24 2.05877 0.00000 0.00000 0.00000 0.00000 2.05877 r25 2.05047 -0.00003 -0.00007 -0.00002 -0.00008 2.05038 r26 2.04900 0.00000 0.00003 0.00001 0.00004 2.04904 r27 2.05654 0.00000 -0.00001 0.00000 -0.00001 2.05653 r28 2.05604 0.00000 0.00002 0.00001 0.00002 2.05606 r29 2.05064 0.00002 0.00003 -0.00001 0.00002 2.05066 r30 2.05578 0.00000 -0.00012 -0.00003 -0.00014 2.05564 r31 2.04376 -0.00004 0.00019 0.00005 0.00024 2.04400 r32 2.05764 -0.00001 -0.00006 -0.00003 -0.00009 2.05754 r33 2.05487 0.00000 0.00000 0.00000 -0.00001 2.05486 r34 2.05623 0.00000 0.00001 0.00001 0.00002 2.05625 r35 2.05511 0.00000 -0.00002 -0.00001 -0.00003 2.05508 r36 2.05715 0.00001 -0.00001 -0.00001 -0.00002 2.05713 r37 2.05278 -0.00002 0.00000 0.00002 0.00002 2.05280 r38 2.05639 0.00000 0.00001 0.00000 0.00001 2.05640 r39 2.03945 0.00000 -0.00003 0.00004 0.00001 2.03945 r40 2.03642 0.00000 0.00000 0.00000 0.00000 2.03643 r41 2.03942 0.00000 0.00003 -0.00004 -0.00001 2.03941 a1 2.12175 -0.00018 0.00000 0.00000 0.00000 2.12176 a2 2.08168 -0.00011 0.00001 0.00000 0.00002 2.08170 a3 2.11806 -0.00003 -0.00002 -0.00001 -0.00003 2.11803 a4 2.11650 -0.00017 -0.00003 -0.00001 -0.00004 2.11646 a5 2.15633 0.00001 0.00005 0.00000 0.00005 2.15638 a6 1.92256 -0.00061 -0.00011 -0.00017 -0.00027 1.92229 a7 1.91169 0.00001 0.00014 -0.00002 0.00012 1.91181 a8 2.00406 0.00026 0.00008 0.00018 0.00026 2.00432 a9 1.90347 -0.00003 -0.00038 -0.00010 -0.00048 1.90299 a10 2.03864 -0.00064 -0.00006 -0.00021 -0.00027 2.03837 a11 1.90864 0.00012 -0.00063 -0.00007 -0.00070 1.90794 a12 1.94522 -0.00007 -0.00025 -0.00017 -0.00042 1.94480 a13 1.91722 0.00000 0.00015 -0.00011 0.00004 1.91726 a14 2.11520 -0.00002 -0.00002 -0.00003 -0.00006 2.11514 a15 2.05203 0.00001 0.00002 0.00000 0.00002 2.05205 a16 2.11953 0.00000 0.00000 0.00000 0.00000 2.11954 a17 2.03676 0.00000 0.00000 0.00001 0.00001 2.03677 a18 2.05749 0.00003 0.00005 0.00004 0.00008 2.05758 a19 1.83985 -0.00002 -0.00002 0.00007 0.00005 1.83989 a20 1.89980 0.00001 0.00009 0.00011 0.00020 1.90001 a21 2.02738 -0.00003 -0.00003 0.00010 0.00008 2.02746 a22 1.92923 -0.00001 -0.00011 -0.00022 -0.00032 1.92890 a23 1.86335 0.00000 0.00011 0.00005 0.00016 1.86351 a24 1.97072 0.00000 0.00015 0.00008 0.00022 1.97094 a25 1.99718 -0.00001 -0.00019 -0.00008 -0.00027 1.99692 a26 1.90079 -0.00001 0.00007 -0.00001 0.00006 1.90085 a27 1.94435 0.00001 0.00011 -0.00007 0.00003 1.94438 a28 1.99701 -0.00003 -0.00017 0.00008 -0.00009 1.99692 a29 1.89155 0.00002 0.00086 0.00022 0.00108 1.89263 a30 1.99574 0.00001 -0.00145 -0.00028 -0.00173 1.99401 a31 1.95388 0.00000 0.00077 0.00010 0.00088 1.95476 a32 1.89293 -0.00001 0.00015 0.00007 0.00022 1.89315 a33 1.96783 0.00000 -0.00012 -0.00004 -0.00017 1.96766 a34 1.99087 0.00001 0.00007 0.00000 0.00007 1.99094 a35 1.95651 0.00001 0.00013 0.00012 0.00025 1.95676 a36 1.96879 -0.00005 -0.00028 -0.00016 -0.00044 1.96835 a37 1.91751 0.00004 0.00016 0.00005 0.00020 1.91771 a38 1.90230 0.00000 -0.00004 0.00005 0.00001 1.90231 a39 1.89899 0.00000 0.00000 0.00001 0.00001 1.89900 a40 1.90231 0.00000 0.00004 -0.00005 -0.00002 1.90230 d1 0.00841 -0.00023 0.00003 -0.00001 0.00002 0.00843 d2 -0.01309 -0.00011 -0.00004 0.00002 -0.00002 -0.01311 d3 0.02141 -0.00023 -0.00015 0.00002 -0.00013 0.02128 d4 3.22392 -0.00010 -0.00011 0.00011 0.00000 3.22393 d6 4.79661 0.00001 -0.00051 -0.00079 -0.00130 4.79531 d7 2.73975 0.00003 -0.00078 -0.00095 -0.00173 2.73802 d8 0.64608 -0.00011 -0.00075 -0.00083 -0.00158 0.64450 d10 2.93901 -0.00017 0.00120 0.00091 0.00211 2.94112 d11 0.92716 -0.00003 0.00067 0.00073 0.00140 0.92856 d12 5.09778 0.00031 0.00110 0.00098 0.00208 5.09986 d13 3.14177 0.00001 -0.00082 0.00133 0.00051 3.14228 d14 3.15414 0.00002 0.00003 0.00019 0.00022 3.15436 d15 3.15201 0.00000 -0.00004 -0.00004 -0.00007 3.15193 d16 3.12046 0.00000 -0.00003 -0.00005 -0.00008 3.12038 d17 3.12006 0.00000 0.00004 -0.00015 -0.00011 3.11995 d18 8.07451 0.00013 0.00005 0.00021 0.00026 8.07477 d19 3.22533 0.00000 -0.00316 -0.00403 -0.00719 3.21814 d20 1.12344 0.00002 -0.00333 -0.00432 -0.00765 1.11579 d21 5.26836 0.00001 -0.00316 -0.00409 -0.00725 5.26111 d22 3.16022 -0.00003 -0.00148 -0.00003 -0.00151 3.15871 d23 1.11297 0.00001 -0.00165 -0.00011 -0.00176 1.11122 d24 5.22121 -0.00002 -0.00147 -0.00003 -0.00150 5.21971 d25 3.01992 0.00001 -0.00063 0.00128 0.00064 3.02057 d26 0.96400 0.00001 -0.00079 0.00133 0.00054 0.96454 d27 5.11100 -0.00001 -0.00074 0.00133 0.00058 5.11158 d28 3.53256 0.00002 0.01450 0.00319 0.01768 3.55025 d29 1.44949 0.00002 0.01478 0.00316 0.01794 1.46743 d30 5.58455 0.00002 0.01565 0.00342 0.01907 5.60362 d31 2.54792 0.00001 0.00207 -0.00021 0.00186 2.54977 d32 0.48782 -0.00001 0.00197 -0.00025 0.00171 0.48953 d33 4.60820 0.00003 0.00214 -0.00015 0.00200 4.61019 d34 1.05436 -0.00001 0.00121 0.00005 0.00126 1.05561 d35 -1.06560 -0.00001 0.00127 0.00006 0.00133 -1.06427 d36 3.13112 -0.00003 0.00135 0.00015 0.00149 3.13261 d37 -4.21958 -0.00001 0.00980 -0.01421 -0.00441 -4.22399 d38 -0.02395 -0.00001 0.01007 -0.01460 -0.00453 -0.02848 d39 -2.11066 -0.00001 0.00980 -0.01424 -0.00444 -2.11510 d5 10.04180 -0.00035 0.00002 0.00019 0.00021 10.04202 d9 6.02139 0.01809 0.00000 0.00000 0.00000 6.02139 Item Value Threshold Converged? Maximum Force 0.000636 0.002500 YES RMS Force 0.000108 0.001667 YES Maximum Displacement 0.019066 0.010000 NO RMS Displacement 0.003254 0.006667 YES Predicted change in Energy=-7.898018D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.367863( 1) 3 3 N 2 1.339050( 2) 1 121.568( 42) 4 4 C 3 1.346784( 3) 2 119.273( 43) 1 0.483( 82) 0 5 5 C 4 1.361011( 4) 3 121.354( 44) 2 -0.751( 83) 0 6 6 C 1 1.399480( 5) 2 121.264( 45) 3 1.219( 84) 0 7 7 C 6 1.531095( 6) 1 123.551( 46) 2 184.717( 85) 0 8 8 Si 7 1.966716( 7) 6 110.139( 47) 1 575.365( 86) 0 9 9 C 8 1.890712( 8) 7 109.539( 48) 6 274.751( 87) 0 10 10 C 8 1.880470( 9) 7 114.839( 49) 6 156.877( 88) 0 11 11 C 8 1.886836( 10) 7 109.033( 50) 6 36.927( 89) 0 12 12 Si 7 1.942038( 11) 6 116.790( 51) 1 345.000( 90) 0 13 13 C 12 1.884760( 12) 7 109.317( 52) 6 168.514( 91) 0 14 14 C 12 1.901983( 13) 7 111.429( 53) 6 53.203( 92) 0 15 15 C 12 1.882710( 14) 7 109.851( 54) 6 292.200( 93) 0 16 16 C 3 1.495515( 15) 2 121.189( 55) 1 180.039( 94) 0 17 17 H 1 1.062825( 16) 2 117.574( 56) 3 180.732( 95) 0 18 18 H 2 1.068765( 17) 1 121.441( 57) 6 180.592( 96) 0 19 19 H 4 1.069463( 18) 3 116.698( 58) 2 178.785( 97) 0 20 20 H 5 1.064685( 19) 4 117.890( 59) 3 178.760( 98) 0 21 21 H 7 1.095554( 20) 6 105.418( 60) 1 462.650( 99) 0 22 22 H 9 1.088636( 21) 8 108.862( 61) 7 184.386(100) 0 23 23 H 9 1.085705( 22) 8 116.165( 62) 7 63.930(101) 0 24 24 H 9 1.088827( 23) 8 110.518( 63) 7 301.439(102) 0 25 25 H 10 1.089452( 24) 8 106.771( 64) 7 180.981(103) 0 26 26 H 10 1.085015( 25) 8 112.927( 65) 7 63.668(104) 0 27 27 H 10 1.084305( 26) 8 114.415( 66) 7 299.067(105) 0 28 28 H 11 1.088267( 27) 8 108.911( 67) 7 173.066(106) 0 29 29 H 11 1.088020( 28) 8 111.405( 68) 7 55.264(107) 0 30 30 H 11 1.085164( 29) 8 114.415( 69) 7 292.872(108) 0 31 31 H 13 1.087796( 30) 12 108.440( 70) 7 203.414(109) 0 32 32 H 13 1.081637( 31) 12 114.248( 71) 7 84.078(110) 0 33 33 H 13 1.088805( 32) 12 112.000( 72) 7 321.064(111) 0 34 34 H 14 1.087385( 33) 12 108.470( 73) 7 146.091(112) 0 35 35 H 14 1.088119( 34) 12 112.739( 74) 7 28.048(113) 0 36 36 H 14 1.087502( 35) 12 114.073( 75) 7 264.145(114) 0 37 37 H 15 1.088584( 36) 12 112.114( 76) 7 60.482(115) 0 38 38 H 15 1.086297( 37) 12 112.778( 77) 7 -60.978(116) 0 39 39 H 15 1.088198( 38) 12 109.877( 78) 7 179.485(117) 0 40 40 H 16 1.079233( 39) 3 108.994( 79) 2 -242.017(118) 0 41 41 H 16 1.077631( 40) 3 108.805( 80) 2 -1.631(119) 0 42 42 H 16 1.079209( 41) 3 108.994( 81) 2 -121.186(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.367863 3 7 0 1.140901 0.000000 2.068863 4 6 0 2.316980 0.009903 1.412686 5 6 0 2.369192 0.004661 0.052687 6 6 0 1.195982 -0.025457 -0.726308 7 6 0 1.261546 0.078111 -2.252488 8 14 0 2.723574 -1.040378 -2.944897 9 6 0 4.344362 -0.068432 -2.888721 10 6 0 2.532897 -1.567405 -4.739904 11 6 0 2.830445 -2.619010 -1.916962 12 14 0 -0.399196 -0.197669 -3.220679 13 6 0 -0.165681 0.317531 -5.018555 14 6 0 -1.780571 0.934970 -2.567632 15 6 0 -0.944991 -1.991968 -3.055763 16 6 0 1.131012 -0.000879 3.564345 17 1 0 -0.942026 0.012028 -0.491975 18 1 0 -0.911795 0.009978 1.925346 19 1 0 3.201924 0.029763 2.012879 20 1 0 3.328125 0.033416 -0.409021 21 1 0 1.570451 1.108220 -2.461518 22 1 0 5.130105 -0.667662 -3.345512 23 1 0 4.699643 0.213394 -1.902260 24 1 0 4.262273 0.844785 -3.475951 25 1 0 3.395590 -2.188476 -4.978522 26 1 0 2.544506 -0.730038 -5.429789 27 1 0 1.649584 -2.163383 -4.940617 28 1 0 3.554661 -3.289825 -2.375049 29 1 0 1.878111 -3.144775 -1.896525 30 1 0 3.143414 -2.464842 -0.889409 31 1 0 -1.140372 0.559652 -5.436472 32 1 0 0.268445 -0.448108 -5.647261 33 1 0 0.447843 1.212360 -5.110025 34 1 0 -2.419747 1.214766 -3.401642 35 1 0 -1.399079 1.859938 -2.139962 36 1 0 -2.430208 0.464242 -1.833433 37 1 0 -1.118966 -2.273727 -2.018767 38 1 0 -0.221992 -2.690943 -3.466551 39 1 0 -1.880299 -2.144831 -3.590559 40 1 0 1.607820 -0.902076 3.918239 41 1 0 0.109030 0.027598 3.904977 42 1 0 1.656772 0.872089 3.919586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367863 0.000000 3 N 2.362594 1.339050 0.000000 4 C 2.713702 2.317435 1.346784 0.000000 5 C 2.369782 2.709756 2.360865 1.361011 0.000000 6 C 1.399480 2.411757 2.795829 2.415198 1.408603 7 C 2.582887 3.834650 4.323741 3.814721 2.558536 8 Si 4.143991 5.205780 5.359574 4.500771 3.194245 9 C 5.217554 6.082489 5.902921 4.755892 3.543800 10 C 5.598127 6.795377 7.124165 6.355225 5.046496 11 C 4.306434 5.065640 5.059700 4.273334 3.312992 12 Si 3.251339 4.610114 5.512733 5.374827 4.291833 13 C 5.031319 6.396453 7.213839 6.900660 5.678113 14 C 3.261493 4.419584 5.559339 5.786934 4.995205 15 C 3.768107 4.942612 5.880533 5.883450 4.963144 16 C 3.739484 2.470571 1.495515 2.456883 3.723555 17 H 1.062825 2.084839 3.301003 3.774766 3.355723 18 H 2.130359 1.068765 2.057732 3.269222 3.777798 19 H 3.782180 3.266381 2.061998 1.069463 2.129889 20 H 3.353332 3.772910 3.305295 2.083646 1.064685 21 H 3.123066 4.284697 4.683697 4.095493 2.859555 22 H 6.160860 6.998546 6.758326 5.568951 4.429720 23 H 5.074522 5.729388 5.336665 4.087463 3.048998 24 H 5.564429 6.507163 6.418846 5.327285 4.091558 25 H 6.411329 7.523035 7.716131 6.844253 5.583583 26 H 6.040701 7.294898 7.663735 6.886127 5.534262 27 H 5.640129 6.870100 7.353353 6.747818 5.491023 28 H 5.394388 6.121107 6.033037 5.173683 4.260619 29 H 4.124769 4.906439 5.114430 4.592981 3.736246 30 H 4.092377 4.588221 4.340147 3.479511 2.754162 31 H 5.582911 6.921896 7.864316 7.691975 6.538801 32 H 5.671368 7.034545 7.778209 7.365400 6.091596 33 H 5.270933 6.605559 7.313452 6.890960 5.639478 34 H 4.347643 5.484434 6.639299 6.860469 6.027494 35 H 3.161682 4.209707 5.255956 5.463793 4.738104 36 H 3.079433 4.045951 5.310014 5.768839 5.177152 37 H 3.239960 4.229797 5.194762 5.366150 4.652872 38 H 4.394022 5.537329 6.303923 6.127634 5.134739 39 H 4.585623 5.720295 6.764393 6.876954 5.995976 40 H 4.330291 3.146942 2.109964 2.759060 4.042815 41 H 3.906597 2.539606 2.106380 3.329696 4.466430 42 H 4.343799 3.164921 2.109938 2.731993 4.026522 6 7 8 9 10 6 C 0.000000 7 C 1.531095 0.000000 8 Si 2.878496 1.966716 0.000000 9 C 3.819708 3.151193 1.890712 0.000000 10 C 4.502655 3.242113 1.880470 2.992525 0.000000 11 C 3.288714 3.138229 1.886836 3.121171 3.027113 12 Si 2.965828 1.942038 3.246214 4.756915 3.575107 13 C 4.516100 3.121767 3.806805 5.002564 3.303476 14 C 3.629430 3.176161 4.932712 6.214879 5.439362 15 C 3.725224 3.130381 3.791594 5.630733 3.887453 16 C 4.291215 5.818834 6.781375 7.209177 8.566204 17 H 2.151139 2.821260 4.534425 5.804892 5.710920 18 H 3.387514 4.709815 6.167530 7.128014 7.666786 19 H 3.395585 4.686231 5.094464 5.033934 6.971272 20 H 2.156426 2.769679 2.819430 2.681795 4.685250 21 H 2.106277 1.095554 2.485924 3.043287 3.643668 22 H 4.769694 4.088597 2.467955 1.088636 3.082102 23 H 3.703451 3.458536 2.562008 1.085705 3.989769 24 H 4.209513 3.330016 2.490673 1.088827 3.225985 25 H 5.253403 4.137973 2.430095 3.124424 1.089452 26 H 4.943448 3.520558 2.510590 3.183431 1.085015 27 H 4.747303 3.521492 2.529327 3.982578 1.084305 28 H 4.351759 4.076321 2.464842 3.356316 3.098915 29 H 3.400713 3.300584 2.498475 4.065800 3.316873 30 H 3.125650 3.444709 2.535823 3.343995 4.000555 31 H 5.290232 4.017318 4.868071 6.080118 4.301452 32 H 5.025409 3.575980 3.698812 4.936274 2.684002 33 H 4.616154 3.180275 3.865431 4.664492 3.494501 34 H 4.665733 4.020505 5.634540 6.903829 5.836104 35 H 3.505350 3.204137 5.104510 6.104618 5.828106 36 H 3.822929 3.735472 5.482764 6.876930 6.099802 37 H 3.476227 3.354491 4.140529 5.955510 4.608643 38 H 4.077302 3.367862 3.416554 5.297456 3.236229 39 H 4.707355 4.074690 4.778320 6.599274 4.596816 40 H 4.744458 6.257679 6.954615 7.383653 8.732805 41 H 4.757424 6.264601 7.409264 8.006347 9.118835 42 H 4.754182 6.235472 7.205326 7.379753 9.039110 11 12 13 14 15 11 C 0.000000 12 Si 4.241833 0.000000 13 C 5.217272 1.884760 0.000000 14 C 5.857953 1.901983 2.999355 0.000000 15 C 3.992990 1.882710 3.129483 3.082764 0.000000 16 C 6.307726 6.958219 8.686137 6.852318 7.218037 17 H 4.815027 2.790066 4.602823 2.421432 3.254077 18 H 5.973213 5.175660 6.990640 4.668751 5.368458 19 H 4.753698 6.356880 7.801579 6.828304 6.853863 20 H 3.091429 4.674585 5.790960 5.618823 5.419128 21 H 3.971947 2.482173 3.190264 3.357175 4.036303 22 H 3.337206 5.550643 5.640481 7.136593 6.224510 23 H 3.393616 5.282552 5.778712 6.554125 6.168961 24 H 4.059366 4.783426 4.718516 6.111394 5.944689 25 H 3.142912 4.631816 4.354804 6.508528 4.751448 26 H 3.998740 3.718731 2.934557 5.447062 4.405117 27 H 3.277884 3.319595 3.075092 5.195846 3.211523 28 H 1.088267 5.090138 5.817395 6.808133 4.732301 29 H 1.088020 3.952840 5.090355 5.520929 3.262315 30 H 1.085164 4.808843 5.978424 6.214562 4.650995 31 H 6.185324 2.456139 1.087796 2.963269 3.495242 32 H 5.019142 2.529182 1.081637 3.949112 3.251429 33 H 5.527372 2.505052 1.088805 3.392128 4.053109 34 H 6.668330 2.471912 2.915520 1.087385 3.546503 35 H 6.164380 2.530112 3.490930 1.088119 3.985231 36 H 6.098187 2.547075 3.910833 1.087502 3.119764 37 H 3.965783 2.504531 4.077021 3.321853 1.088584 38 H 3.423999 2.511626 3.385677 4.047773 1.086297 39 H 5.021642 2.474251 3.322998 3.246768 1.088198 40 H 6.204212 7.449057 9.192336 7.544697 7.506091 41 H 6.950224 7.147308 8.932467 6.803571 7.324037 42 H 6.901490 7.506982 9.138886 7.341885 7.976684 16 17 18 19 20 16 C 0.000000 17 H 4.555369 0.000000 18 H 2.619064 2.417511 0.000000 19 H 2.587791 4.842203 4.114698 0.000000 20 H 4.540498 4.271011 4.840119 2.425188 0.000000 21 H 6.142819 3.375393 5.158707 4.883134 2.908155 22 H 8.011459 6.743547 8.046472 5.737303 3.515910 23 H 6.531831 5.818753 6.795601 4.195855 2.035489 24 H 7.751497 6.056594 7.526081 5.649412 3.307115 25 H 9.104640 6.617117 8.429126 7.337423 5.081505 26 H 9.133678 6.090039 8.160371 7.510180 5.138583 27 H 8.790889 5.589211 7.643665 7.454580 5.308370 28 H 7.208859 5.887988 7.023627 5.513438 3.867883 29 H 6.345341 4.459971 5.687068 5.207074 3.796856 30 H 5.473281 4.794128 5.521984 3.827500 2.550723 31 H 9.299897 4.978684 7.385849 8.638817 6.746826 32 H 9.262705 5.315443 7.677707 8.216532 6.085447 33 H 8.785406 4.969801 7.265727 7.727824 5.637852 34 H 7.912690 3.477988 5.665884 7.894584 6.587064 35 H 6.511768 2.517843 4.492943 6.462574 5.355259 36 H 6.483411 2.053945 4.079259 6.834017 5.947517 37 H 6.434235 2.754465 4.562264 6.342738 5.262206 38 H 7.648566 4.083210 6.069873 7.010677 5.419774 39 H 8.053396 3.890196 6.000535 7.871237 6.480327 40 H 1.079233 5.175643 3.339449 2.653279 4.749713 41 H 1.077631 4.520857 2.227405 3.625746 5.382675 42 H 1.079209 5.191852 3.364189 2.594713 4.715255 21 22 23 24 25 21 H 0.000000 22 H 4.075088 0.000000 23 H 3.302321 1.744860 0.000000 24 H 2.888664 1.748612 1.751128 0.000000 25 H 4.531517 2.826329 4.114963 3.494214 0.000000 26 H 3.624722 3.321659 4.240063 3.041098 1.747863 27 H 4.105555 4.110421 4.917677 4.245052 1.746598 28 H 4.825698 3.209292 3.715784 4.336784 2.831315 29 H 4.301376 4.337178 4.386157 4.908707 3.565943 30 H 4.208623 3.634451 3.258936 4.346916 4.106192 31 H 4.062000 6.722893 6.834934 5.754434 5.323239 32 H 3.777080 5.383492 5.839361 4.726185 3.640759 33 H 2.878486 5.345238 5.418994 4.165956 4.502465 34 H 4.100837 7.781192 7.344154 6.692667 6.920025 35 H 3.080030 7.104390 6.321552 5.904770 6.887374 36 H 4.100545 7.792684 7.134594 6.901592 7.132210 37 H 4.343565 6.587153 6.328946 6.387976 5.398947 38 H 4.319326 5.723045 5.924919 5.710525 3.952901 39 H 4.874910 7.168531 7.190773 6.832432 5.455580 40 H 6.689094 8.076108 6.684449 8.048086 9.165331 41 H 6.620858 8.846704 7.404880 8.508544 9.727745 42 H 6.386055 8.198569 6.602032 7.841132 9.569058 26 27 28 29 30 26 H 0.000000 27 H 1.759162 0.000000 28 H 4.111490 3.388264 0.000000 29 H 4.331164 3.206533 1.749527 0.000000 30 H 4.897273 4.328359 1.748384 1.754304 0.000000 31 H 3.904059 3.929968 6.799568 5.946869 6.940762 32 H 2.303744 2.312803 5.438928 4.891938 5.913528 33 H 2.875962 3.587272 6.115724 5.599721 6.213012 34 H 5.704336 5.508157 7.552403 6.304170 7.127383 35 H 5.751765 5.772792 7.149466 5.987186 6.395455 36 H 6.253628 5.762266 7.085551 5.620551 6.366787 37 H 5.238232 4.026693 4.796060 3.123482 4.413599 38 H 3.918285 2.440079 3.976574 2.661085 4.244848 39 H 4.996329 3.779296 5.685708 4.242085 5.712820 40 H 9.396414 8.948294 7.006926 6.238128 5.283348 41 H 9.676953 9.242199 7.894074 6.844782 6.197248 42 H 9.527103 9.365754 7.781127 7.071870 6.039176 31 32 33 34 35 31 H 0.000000 32 H 1.744929 0.000000 33 H 1.747862 1.754412 0.000000 34 H 2.491287 3.877412 3.337911 0.000000 35 H 3.553118 4.517616 3.556930 1.746380 0.000000 36 H 3.828143 4.760293 4.424807 1.738585 1.762145 37 H 4.439505 4.292290 4.915645 3.971644 4.144917 38 H 3.910292 3.166438 4.287827 4.482065 4.884249 39 H 3.356951 3.424323 4.358871 3.407872 4.286488 40 H 9.858997 9.669477 9.344835 8.618757 7.305612 41 H 9.439638 9.565404 9.098831 7.822453 6.494086 42 H 9.770233 9.756789 9.116533 8.386645 6.858003 36 37 38 39 40 36 H 0.000000 37 H 3.041410 0.000000 38 H 4.183119 1.753485 0.000000 39 H 3.193299 1.751220 1.750314 0.000000 40 H 7.159205 6.675689 7.815585 8.372184 0.000000 41 H 6.290289 6.472621 7.863807 8.053567 1.763758 42 H 7.068732 7.270826 8.413083 8.832608 1.774841 41 42 41 H 0.000000 42 H 1.763203 0.000000 Interatomic angles: C1-C2-N3=121.5677 C2-N3-C4=119.2727 N3-C4-C5=121.3542 C2-C1-C6=121.2641 C1-C6-C7=123.5513 C6-C7-Si8=110.1389 C7-Si8-C9=109.5387 C7-Si8-C10=114.8392 C9-Si8-C10=105.0319 C7-Si8-C11=109.0333 C9-Si8-C11=111.4293 C10-Si8-C11=106.9354 C6-C7-Si12=116.7898 Si8-C7-Si12=112.2984 C7-Si12-C13=109.317 C7-Si12-C14=111.4286 C13-Si12-C14=104.7573 C7-Si12-C15=109.851 C13-Si12-C15=112.333 C14-Si12-C15=109.0817 C2-N3-C16=121.1888 C4-N3-C16=119.537 C2-C1-H17=117.574 C6-C1-H17=121.1601 C1-C2-H18=121.4406 N3-C2-H18=116.9889 N3-C4-H19=116.6981 C5-C4-H19=121.9461 C4-C5-H20=117.8904 C6-C7-H21=105.4182 Si8-C7-H21=104.9488 Si12-C7-H21=106.2317 Si8-C9-H22=108.8624 Si8-C9-H23=116.1648 H22-C9-H23=106.7346 Si8-C9-H24=110.5179 H22-C9-H24=106.8448 H23-C9-H24=107.2765 Si8-C10-H25=106.7711 Si8-C10-H26=112.9266 H25-C10-H26=106.9912 Si8-C10-H27=114.4149 H25-C10-H27=106.9296 H26-C10-H27=108.3733 Si8-C11-H28=108.9105 Si8-C11-H29=111.4048 H28-C11-H29=107.0092 Si8-C11-H30=114.415 H28-C11-H30=107.1113 H29-C11-H30=107.6563 Si12-C13-H31=108.4396 Si12-C13-H32=114.2484 H31-C13-H32=107.0899 Si12-C13-H33=111.9997 H31-C13-H33=106.8396 H32-C13-H33=107.8638 Si12-C14-H34=108.4695 Si12-C14-H35=112.7389 H34-C14-H35=106.7866 Si12-C14-H36=114.0727 H34-C14-H36=106.144 H35-C14-H36=108.1821 Si12-C15-H37=112.114 Si12-C15-H38=112.778 H37-C15-H38=107.4611 Si12-C15-H39=109.8767 H37-C15-H39=107.1239 H38-C15-H39=107.2068 N3-C16-H40=108.9943 N3-C16-H41=108.8046 H40-C16-H41=109.7187 N3-C16-H42=108.9937 H40-C16-H42=110.6271 H41-C16-H42=109.6693 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.611832 1.220828 0.034607 2 6 0 2.970119 1.212482 0.195963 3 7 0 3.691370 0.099783 0.009543 4 6 0 3.066870 -1.036468 -0.354822 5 6 0 1.716935 -1.080138 -0.522510 6 6 0 0.914028 0.057294 -0.308617 7 6 0 -0.588004 0.027435 -0.604016 8 14 0 -1.373119 -1.653636 0.048341 9 6 0 -1.168807 -2.998446 -1.264874 10 6 0 -3.220922 -1.582250 0.389943 11 6 0 -0.533212 -2.137597 1.667133 12 14 0 -1.618041 1.581495 -0.060479 13 6 0 -3.338397 1.487609 -0.824601 14 6 0 -0.868592 3.187801 -0.750151 15 6 0 -1.674531 1.685811 1.818490 16 6 0 5.176063 0.100059 0.189133 17 1 0 1.103924 2.141887 0.187172 18 1 0 3.504751 2.097284 0.467171 19 1 0 3.684681 -1.895178 -0.511917 20 1 0 1.282943 -2.002146 -0.830901 21 1 0 -0.669222 -0.027444 -1.695176 22 1 0 -1.674610 -3.900947 -0.926080 23 1 0 -0.148714 -3.282887 -1.504160 24 1 0 -1.647764 -2.698837 -2.195669 25 1 0 -3.510916 -2.566014 0.757390 26 1 0 -3.808550 -1.391009 -0.501897 27 1 0 -3.508868 -0.864000 1.149497 28 1 0 -1.049966 -2.997269 2.089337 29 1 0 -0.594930 -1.337013 2.401328 30 1 0 0.511939 -2.411415 1.565814 31 1 0 -3.746785 2.494444 -0.877543 32 1 0 -4.041974 0.888355 -0.262631 33 1 0 -3.311858 1.104028 -1.843256 34 1 0 -1.678390 3.880133 -0.967657 35 1 0 -0.328168 3.033617 -1.681909 36 1 0 -0.208483 3.702985 -0.056247 37 1 0 -0.681327 1.781779 2.253636 38 1 0 -2.147611 0.820364 2.273724 39 1 0 -2.243947 2.561554 2.123473 40 1 0 5.433416 -0.578762 0.987704 41 1 0 5.495079 1.097614 0.442907 42 1 0 5.641713 -0.206161 -0.735039 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5668982 0.3056499 0.2296101 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1423.4939958188 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -1133.65829767 A.U. after 7 cycles Convg = 0.9527D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000522626 -0.008096548 -0.000573521 2 6 0.000000906 -0.000021827 -0.000000251 3 7 -0.000000191 0.000029080 -0.000001028 4 6 0.000000649 -0.000002869 -0.000003281 5 6 0.000001960 0.000005470 0.000011709 6 6 0.000171707 0.015161601 0.001025239 7 6 0.001361717 -0.012338198 -0.000829875 8 14 0.000002625 -0.000049080 0.000083307 9 6 -0.000009694 0.000006447 -0.000016248 10 6 0.000004239 0.000009068 -0.000000760 11 6 0.000016644 -0.000005735 -0.000004278 12 14 -0.001042843 0.005313757 0.000286577 13 6 -0.000003424 -0.000011524 0.000004516 14 6 -0.000000968 0.000003314 -0.000004509 15 6 -0.000027941 0.000014040 0.000007397 16 6 0.000000415 -0.000009074 0.000000782 17 1 0.000001292 -0.000004999 0.000000025 18 1 0.000000249 0.000002360 0.000000349 19 1 0.000000030 -0.000002321 -0.000000107 20 1 -0.000002166 -0.000002208 0.000003744 21 1 0.000044821 -0.000010252 -0.000000514 22 1 -0.000001051 0.000003529 -0.000007731 23 1 0.000001430 -0.000005981 0.000005222 24 1 -0.000005193 0.000006922 0.000009496 25 1 0.000004643 0.000006076 -0.000002404 26 1 -0.000010697 0.000003865 -0.000002181 27 1 0.000002960 -0.000008634 0.000007175 28 1 -0.000002439 0.000000328 -0.000006970 29 1 0.000008985 0.000002741 -0.000002574 30 1 0.000007107 -0.000009329 -0.000009342 31 1 -0.000000058 -0.000000273 0.000002280 32 1 0.000001188 -0.000005676 -0.000001523 33 1 0.000000766 0.000000232 0.000000632 34 1 -0.000001803 -0.000005445 0.000000398 35 1 -0.000000559 0.000002132 -0.000002443 36 1 -0.000002043 0.000011898 -0.000002703 37 1 0.000013993 0.000002512 0.000006917 38 1 -0.000008569 0.000007174 0.000002540 39 1 -0.000005635 -0.000003216 0.000013423 40 1 -0.000004124 -0.000003077 0.000000577 41 1 0.000000269 0.000007445 0.000000027 42 1 0.000003429 -0.000003723 -0.000000090 ------------------------------------------------------------------- Cartesian Forces: Max 0.015161601 RMS 0.001954457 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000012( 1) 3 N 2 0.000007( 2) 1 0.000060( 42) 4 C 3 -0.000005( 3) 2 0.000033( 43) 1 0.000000( 82) 0 5 C 4 -0.000015( 4) 3 0.000006( 44) 2 0.000007( 83) 0 6 C 1 0.000006( 5) 2 0.000057( 45) 3 0.000004( 84) 0 7 C 6 0.000000( 6) 1 -0.000031( 46) 2 -0.000001( 85) 0 8 Si 7 0.000019( 7) 6 0.000011( 47) 1 -0.000128( 86) 0 9 C 8 -0.000007( 8) 7 -0.000052( 48) 6 -0.000026( 87) 0 10 C 8 -0.000005( 9) 7 -0.000020( 49) 6 -0.000008( 88) 0 11 C 8 -0.000001( 10) 7 0.000168( 50) 6 0.000009( 89) 0 12 Si 7 0.000009( 11) 6 -0.000105( 51) 1 0.017977( 90) 0 13 C 12 -0.000011( 12) 7 0.000019( 52) 6 0.000051( 91) 0 14 C 12 0.000008( 13) 7 0.000022( 53) 6 0.000071( 92) 0 15 C 12 -0.000009( 14) 7 0.000005( 54) 6 0.000146( 93) 0 16 C 3 0.000001( 15) 2 -0.000001( 55) 1 0.000002( 94) 0 17 H 1 -0.000001( 16) 2 0.000001( 56) 3 -0.000009( 95) 0 18 H 2 0.000000( 17) 1 0.000001( 57) 6 -0.000004( 96) 0 19 H 4 0.000000( 18) 3 0.000000( 58) 2 0.000004( 97) 0 20 H 5 -0.000004( 19) 4 -0.000005( 59) 3 0.000004( 98) 0 21 H 7 0.000003( 20) 6 0.000002( 60) 1 0.000092( 99) 0 22 H 9 0.000001( 21) 8 0.000001( 61) 7 0.000017( 100) 0 23 H 9 0.000004( 22) 8 -0.000008( 62) 7 0.000011( 101) 0 24 H 9 0.000001( 23) 8 -0.000002( 63) 7 0.000025( 102) 0 25 H 10 0.000001( 24) 8 0.000000( 64) 7 -0.000016( 103) 0 26 H 10 0.000004( 25) 8 0.000001( 65) 7 -0.000020( 104) 0 27 H 10 0.000001( 26) 8 -0.000012( 66) 7 -0.000019( 105) 0 28 H 11 0.000001( 27) 8 -0.000010( 67) 7 -0.000011( 106) 0 29 H 11 -0.000009( 28) 8 0.000000( 68) 7 0.000006( 107) 0 30 H 11 -0.000008( 29) 8 0.000015( 69) 7 -0.000019( 108) 0 31 H 13 -0.000001( 30) 12 -0.000004( 70) 7 0.000001( 109) 0 32 H 13 0.000005( 31) 12 -0.000005( 71) 7 0.000002( 110) 0 33 H 13 0.000001( 32) 12 -0.000001( 72) 7 0.000001( 111) 0 34 H 14 -0.000001( 33) 12 -0.000003( 73) 7 0.000011( 112) 0 35 H 14 0.000001( 34) 12 0.000001( 74) 7 0.000006( 113) 0 36 H 14 -0.000006( 35) 12 0.000022( 75) 7 0.000001( 114) 0 37 H 15 0.000004( 36) 12 -0.000016( 76) 7 -0.000025( 115) 0 38 H 15 -0.000011( 37) 12 0.000001( 77) 7 -0.000004( 116) 0 39 H 15 -0.000001( 38) 12 0.000014( 78) 7 -0.000026( 117) 0 40 H 16 0.000001( 39) 3 0.000001( 79) 2 -0.000010( 118) 0 41 H 16 0.000000( 40) 3 0.000000( 80) 2 -0.000014( 119) 0 42 H 16 -0.000001( 41) 3 0.000001( 81) 2 -0.000009( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.017976848 RMS 0.001641345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 86 out of a maximum of 130 on scan point 19 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 62 63 65 64 66 67 68 69 70 71 72 73 74 75 77 76 79 78 80 81 83 82 85 84 86 Trust test= 1.10D+00 RLast= 3.78D-02 DXMaxT set to 5.00D-02 Eigenvalues --- 0.00028 0.00052 0.00316 0.00401 0.00612 Eigenvalues --- 0.00745 0.01592 0.03209 0.03654 0.04195 Eigenvalues --- 0.05867 0.07519 0.07828 0.07927 0.08042 Eigenvalues --- 0.08242 0.08284 0.08376 0.08466 0.08975 Eigenvalues --- 0.09038 0.09352 0.09636 0.09689 0.10072 Eigenvalues --- 0.10636 0.11842 0.13181 0.14110 0.15915 Eigenvalues --- 0.17187 0.17805 0.18318 0.18517 0.18754 Eigenvalues --- 0.18958 0.19594 0.19836 0.20035 0.20196 Eigenvalues --- 0.20673 0.21776 0.22058 0.22705 0.23265 Eigenvalues --- 0.23664 0.24510 0.26908 0.28436 0.29510 Eigenvalues --- 0.30035 0.30211 0.30379 0.30752 0.31230 Eigenvalues --- 0.31720 0.31763 0.31998 0.32509 0.32702 Eigenvalues --- 0.33141 0.33333 0.33394 0.33728 0.33943 Eigenvalues --- 0.34154 0.34267 0.34742 0.35117 0.35183 Eigenvalues --- 0.35667 0.36405 0.36622 0.37441 0.37622 Eigenvalues --- 0.38186 0.38388 0.38414 0.38427 0.38465 Eigenvalues --- 0.38500 0.38528 0.38553 0.38627 0.38641 Eigenvalues --- 0.38696 0.38857 0.39140 0.39289 0.39394 Eigenvalues --- 0.39566 0.40019 0.40229 0.40625 0.40824 Eigenvalues --- 0.41176 0.41256 0.41309 0.41340 0.41612 Eigenvalues --- 0.43240 0.44694 0.46657 0.47276 0.49134 Eigenvalues --- 0.51340 0.51790 0.54031 0.56292 0.58089 Eigenvalues --- 0.61626 0.68814 0.74389 0.79348 0.84000 Eigenvalues --- 1.16638 2.15566 3.50423 24.157731000.00000 RFO step: Lambda=-4.48979290D-07. Quartic linear search produced a step of 1.06824. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.58489 0.00001 -0.00001 0.00000 -0.00001 2.58488 r2 2.53044 0.00001 0.00001 0.00001 0.00001 2.53045 r3 2.54505 -0.00001 0.00000 -0.00001 -0.00001 2.54505 r4 2.57194 -0.00002 0.00000 0.00000 0.00000 2.57194 r5 2.64463 0.00001 0.00002 0.00000 0.00002 2.64465 r6 2.89335 0.00000 0.00000 -0.00002 -0.00002 2.89333 r7 3.71655 0.00002 0.00007 0.00000 0.00007 3.71662 r8 3.57293 -0.00001 -0.00002 -0.00002 -0.00005 3.57288 r9 3.55357 0.00000 0.00005 -0.00006 -0.00002 3.55356 r10 3.56560 0.00000 -0.00001 0.00001 0.00000 3.56560 r11 3.66992 0.00001 0.00000 -0.00008 -0.00008 3.66984 r12 3.56168 -0.00001 -0.00019 0.00014 -0.00005 3.56163 r13 3.59423 0.00001 0.00003 -0.00001 0.00002 3.59425 r14 3.55781 -0.00001 0.00000 -0.00001 0.00000 3.55780 r15 2.82611 0.00000 -0.00001 0.00000 -0.00001 2.82611 r16 2.00845 0.00000 0.00001 -0.00001 0.00000 2.00845 r17 2.01967 0.00000 0.00000 0.00000 0.00000 2.01968 r18 2.02099 0.00000 0.00000 0.00000 -0.00001 2.02099 r19 2.01196 0.00000 0.00000 0.00002 0.00002 2.01198 r20 2.07030 0.00000 -0.00002 0.00001 -0.00002 2.07028 r21 2.05722 0.00000 0.00000 0.00000 0.00000 2.05723 r22 2.05168 0.00000 -0.00002 0.00002 0.00000 2.05169 r23 2.05758 0.00000 0.00000 0.00000 0.00000 2.05759 r24 2.05877 0.00000 0.00000 0.00001 0.00000 2.05877 r25 2.05038 0.00000 0.00003 -0.00004 -0.00001 2.05037 r26 2.04904 0.00000 -0.00001 0.00003 0.00002 2.04906 r27 2.05653 0.00000 0.00001 0.00000 0.00001 2.05654 r28 2.05606 -0.00001 0.00000 0.00000 0.00000 2.05606 r29 2.05066 -0.00001 -0.00002 0.00000 -0.00002 2.05064 r30 2.05564 0.00000 0.00005 -0.00005 0.00000 2.05564 r31 2.04400 0.00001 -0.00008 0.00008 0.00000 2.04400 r32 2.05754 0.00000 0.00001 -0.00001 0.00000 2.05754 r33 2.05486 0.00000 0.00000 0.00000 0.00000 2.05486 r34 2.05625 0.00000 0.00000 0.00000 0.00001 2.05625 r35 2.05508 -0.00001 0.00001 -0.00001 0.00000 2.05508 r36 2.05713 0.00000 -0.00001 -0.00001 -0.00002 2.05711 r37 2.05280 -0.00001 0.00002 0.00002 0.00004 2.05284 r38 2.05640 0.00000 -0.00001 0.00000 0.00000 2.05639 r39 2.03945 0.00000 0.00006 -0.00001 0.00005 2.03951 r40 2.03643 0.00000 0.00000 0.00000 0.00001 2.03643 r41 2.03941 0.00000 -0.00006 0.00000 -0.00006 2.03935 a1 2.12176 0.00006 0.00000 0.00001 0.00001 2.12176 a2 2.08170 0.00003 -0.00001 0.00001 0.00000 2.08170 a3 2.11803 0.00001 0.00000 -0.00001 -0.00001 2.11802 a4 2.11646 0.00006 0.00001 -0.00001 0.00000 2.11645 a5 2.15638 -0.00003 -0.00003 0.00009 0.00006 2.15643 a6 1.92229 0.00001 -0.00011 0.00010 0.00000 1.92229 a7 1.91181 -0.00005 -0.00012 -0.00008 -0.00019 1.91162 a8 2.00432 -0.00002 0.00015 -0.00001 0.00013 2.00446 a9 1.90299 0.00017 0.00015 0.00004 0.00019 1.90318 a10 2.03837 -0.00010 -0.00018 -0.00007 -0.00025 2.03811 a11 1.90794 0.00002 0.00035 -0.00003 0.00032 1.90826 a12 1.94480 0.00002 -0.00001 -0.00020 -0.00021 1.94458 a13 1.91726 0.00001 -0.00022 0.00001 -0.00021 1.91705 a14 2.11514 0.00000 -0.00002 -0.00004 -0.00006 2.11508 a15 2.05205 0.00000 -0.00001 0.00000 -0.00001 2.05204 a16 2.11954 0.00000 0.00000 0.00000 0.00000 2.11954 a17 2.03677 0.00000 0.00001 0.00001 0.00001 2.03678 a18 2.05758 0.00000 0.00001 0.00000 0.00001 2.05758 a19 1.83989 0.00000 0.00009 -0.00003 0.00006 1.83996 a20 1.90001 0.00000 0.00005 0.00011 0.00017 1.90018 a21 2.02746 -0.00001 0.00013 -0.00012 0.00001 2.02746 a22 1.92890 0.00000 -0.00016 -0.00004 -0.00020 1.92870 a23 1.86351 0.00000 -0.00002 0.00002 0.00000 1.86351 a24 1.97094 0.00000 -0.00002 0.00011 0.00009 1.97103 a25 1.99692 -0.00001 0.00004 -0.00015 -0.00011 1.99680 a26 1.90085 -0.00001 -0.00006 -0.00007 -0.00013 1.90072 a27 1.94438 0.00000 -0.00015 0.00004 -0.00011 1.94427 a28 1.99692 0.00001 0.00020 0.00003 0.00023 1.99715 a29 1.89263 0.00000 -0.00035 0.00028 -0.00007 1.89256 a30 1.99401 0.00000 0.00069 -0.00064 0.00005 1.99406 a31 1.95476 0.00000 -0.00041 0.00040 -0.00001 1.95475 a32 1.89315 0.00000 -0.00002 0.00009 0.00007 1.89322 a33 1.96766 0.00000 0.00004 -0.00014 -0.00010 1.96756 a34 1.99094 0.00002 -0.00004 0.00012 0.00008 1.99102 a35 1.95676 -0.00002 0.00004 -0.00003 0.00001 1.95677 a36 1.96835 0.00000 0.00002 -0.00013 -0.00011 1.96824 a37 1.91771 0.00001 -0.00006 0.00017 0.00011 1.91782 a38 1.90231 0.00000 0.00009 -0.00001 0.00007 1.90238 a39 1.89900 0.00000 0.00000 0.00000 0.00001 1.89901 a40 1.90230 0.00000 -0.00008 0.00001 -0.00007 1.90223 d1 0.00843 0.00000 -0.00004 0.00000 -0.00003 0.00840 d2 -0.01311 0.00001 0.00004 -0.00001 0.00003 -0.01308 d3 0.02128 0.00000 0.00013 -0.00004 0.00009 0.02137 d4 3.22393 0.00000 0.00019 -0.00003 0.00017 3.22409 d6 4.79531 -0.00003 -0.00051 -0.00032 -0.00083 4.79448 d7 2.73802 -0.00001 -0.00049 -0.00040 -0.00089 2.73712 d8 0.64450 0.00001 -0.00038 -0.00035 -0.00072 0.64377 d10 2.94112 0.00005 0.00016 0.00117 0.00133 2.94246 d11 0.92856 0.00007 0.00033 0.00099 0.00132 0.92988 d12 5.09986 0.00015 0.00031 0.00108 0.00139 5.10124 d13 3.14228 0.00000 0.00197 -0.00022 0.00175 3.14403 d14 3.15436 -0.00001 0.00018 -0.00003 0.00015 3.15451 d15 3.15193 0.00000 -0.00001 0.00000 -0.00002 3.15192 d16 3.12038 0.00000 -0.00003 -0.00001 -0.00004 3.12034 d17 3.11995 0.00000 -0.00019 0.00002 -0.00017 3.11978 d18 8.07477 0.00009 0.00019 -0.00002 0.00017 8.07493 d19 3.21814 0.00002 -0.00218 -0.00127 -0.00345 3.21469 d20 1.11579 0.00001 -0.00237 -0.00138 -0.00376 1.11204 d21 5.26111 0.00002 -0.00224 -0.00121 -0.00345 5.25766 d22 3.15871 -0.00002 0.00097 -0.00094 0.00003 3.15875 d23 1.11122 -0.00002 0.00100 -0.00103 -0.00003 1.11118 d24 5.21971 -0.00002 0.00096 -0.00100 -0.00005 5.21966 d25 3.02057 -0.00001 0.00179 -0.00039 0.00140 3.02197 d26 0.96454 0.00001 0.00195 -0.00036 0.00159 0.96613 d27 5.11158 -0.00002 0.00192 -0.00042 0.00150 5.11308 d28 3.55025 0.00000 -0.00638 0.00638 0.00000 3.55025 d29 1.46743 0.00000 -0.00659 0.00659 0.00000 1.46743 d30 5.60362 0.00000 -0.00691 0.00684 -0.00007 5.60355 d31 2.54977 0.00001 -0.00162 0.00115 -0.00047 2.54931 d32 0.48953 0.00001 -0.00160 0.00113 -0.00047 0.48907 d33 4.61019 0.00000 -0.00160 0.00124 -0.00036 4.60983 d34 1.05561 -0.00003 -0.00077 -0.00055 -0.00132 1.05430 d35 -1.06427 0.00000 -0.00079 -0.00043 -0.00122 -1.06549 d36 3.13261 -0.00003 -0.00076 -0.00044 -0.00120 3.13141 d37 -4.22399 -0.00001 -0.02180 0.00195 -0.01985 -4.24384 d38 -0.02848 -0.00001 -0.02239 0.00200 -0.02038 -0.04886 d39 -2.11510 -0.00001 -0.02183 0.00194 -0.01989 -2.13499 d5 10.04202 -0.00013 0.00019 -0.00014 0.00005 10.04207 d9 6.02139 0.01798 0.00000 0.00000 0.00000 6.02139 Item Value Threshold Converged? Maximum Force 0.000168 0.002500 YES RMS Force 0.000031 0.001667 YES Maximum Displacement 0.020383 0.010000 NO RMS Displacement 0.003248 0.006667 YES Predicted change in Energy=-4.716017D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.367858( 1) 3 3 N 2 1.339058( 2) 1 121.568( 42) 4 4 C 3 1.346781( 3) 2 119.273( 43) 1 0.481( 82) 0 5 5 C 4 1.361010( 4) 3 121.354( 44) 2 -0.750( 83) 0 6 6 C 1 1.399488( 5) 2 121.264( 45) 3 1.225( 84) 0 7 7 C 6 1.531084( 6) 1 123.555( 46) 2 184.727( 85) 0 8 8 Si 7 1.966753( 7) 6 110.139( 47) 1 575.368( 86) 0 9 9 C 8 1.890686( 8) 7 109.528( 48) 6 274.704( 87) 0 10 10 C 8 1.880461( 9) 7 114.847( 49) 6 156.826( 88) 0 11 11 C 8 1.886835( 10) 7 109.044( 50) 6 36.886( 89) 0 12 12 Si 7 1.941998( 11) 6 116.775( 51) 1 345.000( 90) 0 13 13 C 12 1.884736( 12) 7 109.335( 52) 6 168.590( 91) 0 14 14 C 12 1.901993( 13) 7 111.416( 53) 6 53.278( 92) 0 15 15 C 12 1.882709( 14) 7 109.839( 54) 6 292.280( 93) 0 16 16 C 3 1.495511( 15) 2 121.185( 55) 1 180.140( 94) 0 17 17 H 1 1.062827( 16) 2 117.573( 56) 3 180.740( 95) 0 18 18 H 2 1.068766( 17) 1 121.441( 57) 6 180.591( 96) 0 19 19 H 4 1.069460( 18) 3 116.699( 58) 2 178.782( 97) 0 20 20 H 5 1.064694( 19) 4 117.891( 59) 3 178.750( 98) 0 21 21 H 7 1.095546( 20) 6 105.422( 60) 1 462.660( 99) 0 22 22 H 9 1.088637( 21) 8 108.872( 61) 7 184.188(100) 0 23 23 H 9 1.085707( 22) 8 116.165( 62) 7 63.715(101) 0 24 24 H 9 1.088828( 23) 8 110.506( 63) 7 301.242(102) 0 25 25 H 10 1.089453( 24) 8 106.771( 64) 7 180.983(103) 0 26 26 H 10 1.085010( 25) 8 112.932( 65) 7 63.666(104) 0 27 27 H 10 1.084314( 26) 8 114.408( 66) 7 299.065(105) 0 28 28 H 11 1.088272( 27) 8 108.903( 67) 7 173.146(106) 0 29 29 H 11 1.088019( 28) 8 111.398( 68) 7 55.355(107) 0 30 30 H 11 1.085152( 29) 8 114.428( 69) 7 292.958(108) 0 31 31 H 13 1.087797( 30) 12 108.436( 70) 7 203.414(109) 0 32 32 H 13 1.081637( 31) 12 114.251( 71) 7 84.078(110) 0 33 33 H 13 1.088804( 32) 12 111.999( 72) 7 321.060(111) 0 34 34 H 14 1.087383( 33) 12 108.474( 73) 7 146.065(112) 0 35 35 H 14 1.088122( 34) 12 112.733( 74) 7 28.022(113) 0 36 36 H 14 1.087500( 35) 12 114.077( 75) 7 264.124(114) 0 37 37 H 15 1.088576( 36) 12 112.115( 76) 7 60.407(115) 0 38 38 H 15 1.086316( 37) 12 112.772( 77) 7 -61.048(116) 0 39 39 H 15 1.088196( 38) 12 109.883( 78) 7 179.417(117) 0 40 40 H 16 1.079261( 39) 3 108.998( 79) 2 -243.154(118) 0 41 41 H 16 1.077634( 40) 3 108.805( 80) 2 -2.799(119) 0 42 42 H 16 1.079179( 41) 3 108.990( 81) 2 -122.326(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.367858 3 7 0 1.140902 0.000000 2.068870 4 6 0 2.316984 0.009863 1.412704 5 6 0 2.369193 0.004615 0.052706 6 6 0 1.195990 -0.025566 -0.726307 7 6 0 1.261672 0.078200 -2.252457 8 14 0 2.723507 -1.040557 -2.944945 9 6 0 4.344064 -0.068218 -2.889753 10 6 0 2.532289 -1.568664 -4.739568 11 6 0 2.831043 -2.618888 -1.916619 12 14 0 -0.399258 -0.197215 -3.220349 13 6 0 -0.165876 0.315747 -5.018857 14 6 0 -1.779451 0.937405 -2.568212 15 6 0 -0.946277 -1.990937 -3.053249 16 6 0 1.130913 -0.003120 3.564344 17 1 0 -0.942031 0.012173 -0.491966 18 1 0 -0.911793 0.010075 1.925346 19 1 0 3.201929 0.029762 2.012889 20 1 0 3.328126 0.033493 -0.409015 21 1 0 1.570939 1.108211 -2.461389 22 1 0 5.130660 -0.668757 -3.343350 23 1 0 4.697747 0.217266 -1.903768 24 1 0 4.262488 0.842933 -3.480257 25 1 0 3.394960 -2.189801 -4.978101 26 1 0 2.543522 -0.731764 -5.430017 27 1 0 1.648964 -2.164902 -4.939505 28 1 0 3.556229 -3.289047 -2.374143 29 1 0 1.879171 -3.145519 -1.897005 30 1 0 3.143000 -2.464468 -0.888809 31 1 0 -1.140537 0.558114 -5.436705 32 1 0 0.267485 -0.450905 -5.646855 33 1 0 0.448245 1.210044 -5.111511 34 1 0 -2.418245 1.217424 -3.402438 35 1 0 -1.396869 1.862189 -2.141112 36 1 0 -2.429698 0.467990 -1.833716 37 1 0 -1.119144 -2.271710 -2.015809 38 1 0 -0.224244 -2.690759 -3.464344 39 1 0 -1.882333 -2.143632 -3.586779 40 1 0 1.590557 -0.913756 3.916869 41 1 0 0.109660 0.044690 3.905006 42 1 0 1.673121 0.859135 3.920933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367858 0.000000 3 N 2.362601 1.339058 0.000000 4 C 2.713714 2.317439 1.346781 0.000000 5 C 2.369783 2.709745 2.360855 1.361010 0.000000 6 C 1.399488 2.411757 2.795837 2.415212 1.408608 7 C 2.582924 3.834660 4.323722 3.814677 2.558475 8 Si 4.144026 5.205816 5.359640 4.500861 3.194344 9 C 5.217875 6.082992 5.903629 4.756709 3.544501 10 C 5.597920 6.795134 7.124009 6.355200 5.046554 11 C 4.306600 5.065685 5.059572 4.273053 3.312750 12 Si 3.250992 4.609766 5.512425 5.374573 4.291613 13 C 5.031515 6.396666 7.214100 6.900952 5.678392 14 C 3.262037 4.420161 5.559651 5.786952 4.995053 15 C 3.765847 4.940188 5.878457 5.881906 4.962008 16 C 3.739455 2.470532 1.495511 2.456926 3.723573 17 H 1.062827 2.084830 3.301006 3.774779 3.355731 18 H 2.130358 1.068766 2.057731 3.269221 3.777787 19 H 3.782189 3.266389 2.062002 1.069460 2.129882 20 H 3.353332 3.772906 3.305297 2.083657 1.064694 21 H 3.123207 4.284754 4.683622 4.095308 2.859337 22 H 6.160268 6.997599 6.757036 5.567526 4.428581 23 H 5.073496 5.728836 5.336685 4.087791 3.048799 24 H 5.567003 6.510265 6.422433 5.331047 4.095018 25 H 6.411121 7.522777 7.715945 6.844191 5.583608 26 H 6.040701 7.294936 7.663950 6.886521 5.534700 27 H 5.639556 6.869404 7.352704 6.747327 5.490693 28 H 5.394548 6.121043 6.032578 5.172886 4.259913 29 H 4.126039 4.907637 5.115418 4.593723 3.736955 30 H 4.091703 4.587439 4.339339 3.478732 2.753470 31 H 5.583017 6.922022 7.864484 7.692167 6.538975 32 H 5.671141 7.034277 7.778084 7.365469 6.091771 33 H 5.271876 6.606614 7.314496 6.891880 5.640234 34 H 4.348173 5.485048 6.639643 6.860480 6.027312 35 H 3.162807 4.210921 5.256613 5.463829 4.737789 36 H 3.079766 4.046297 5.310215 5.768892 5.177128 37 H 3.236763 4.226387 5.191635 5.363511 4.650688 38 H 4.392283 5.535399 6.302402 6.126728 5.134257 39 H 4.582938 5.717234 6.761766 6.875074 5.994688 40 H 4.325122 3.140426 2.110033 2.766154 4.047398 41 H 3.906801 2.539910 2.106384 3.329424 4.466241 42 H 4.348697 3.171063 2.109860 2.725259 4.022176 6 7 8 9 10 6 C 0.000000 7 C 1.531084 0.000000 8 Si 2.878519 1.966753 0.000000 9 C 3.820038 3.150987 1.890686 0.000000 10 C 4.502568 3.242276 1.880461 2.992605 0.000000 11 C 3.288702 3.138470 1.886835 3.121240 3.026759 12 Si 2.965557 1.941998 3.246342 4.756578 3.575314 13 C 4.516322 3.122065 3.806469 5.002007 3.302893 14 C 3.629487 3.175904 4.932635 6.213863 5.439327 15 C 3.723796 3.130118 3.792397 5.631278 3.888755 16 C 4.291203 5.818840 6.781112 7.209989 8.565614 17 H 2.151156 2.821347 4.534481 5.805053 5.710698 18 H 3.387518 4.709844 6.167574 7.128488 7.666499 19 H 3.395592 4.686163 5.094565 5.034875 6.971303 20 H 2.156424 2.769569 2.819590 2.682636 4.685505 21 H 2.106311 1.095546 2.485848 3.042647 3.644167 22 H 4.769092 4.088649 2.468065 1.088637 3.083956 23 H 3.702389 3.456520 2.561990 1.085707 3.990053 24 H 4.212118 3.331246 2.490493 1.088828 3.224167 25 H 5.253298 4.138101 2.430089 3.124598 1.089453 26 H 4.943627 3.520805 2.510644 3.183581 1.085010 27 H 4.746892 3.521609 2.529242 3.982604 1.084314 28 H 4.351598 4.076536 2.464741 3.355633 3.098936 29 H 3.401673 3.301517 2.498389 4.065836 3.315599 30 H 3.124980 3.444429 2.535980 3.344898 4.000472 31 H 5.290358 4.017506 4.867798 6.079482 4.301028 32 H 5.025418 3.576352 3.698655 4.936250 2.683634 33 H 4.616911 3.180711 3.864716 4.663429 3.493251 34 H 4.665768 4.020209 5.634305 6.902503 5.835923 35 H 3.505454 3.203569 5.103879 6.102889 5.827608 36 H 3.823031 3.735437 5.483253 6.876524 6.100266 37 H 3.473877 3.353560 4.140652 5.955316 4.609349 38 H 4.076416 3.368049 3.417920 5.298803 3.237865 39 H 4.705803 4.074521 4.779382 6.600091 4.598739 40 H 4.743801 6.257214 6.955872 7.390997 8.732106 41 H 4.757532 6.264393 7.411599 8.006977 9.121443 42 H 4.754702 6.236177 7.200863 7.374236 9.035301 11 12 13 14 15 11 C 0.000000 12 Si 4.242529 0.000000 13 C 5.217038 1.884736 0.000000 14 C 5.859048 1.901993 2.999290 0.000000 15 C 3.994296 1.882709 3.129447 3.082957 0.000000 16 C 6.306635 6.957813 8.686466 6.852960 7.215170 17 H 4.815413 2.789717 4.602968 2.422421 3.251559 18 H 5.973354 5.175311 6.990836 4.669565 5.365785 19 H 4.753308 6.356638 7.801881 6.828209 6.852488 20 H 3.091130 4.674421 5.791231 5.618410 5.418562 21 H 3.971889 2.482304 3.191421 3.356442 4.036260 22 H 3.335687 5.551348 5.641795 7.136541 6.225872 23 H 3.395367 5.280591 5.776531 6.550891 6.168669 24 H 4.059335 4.783444 4.717586 6.111119 5.945115 25 H 3.142418 4.632081 4.354191 6.508572 4.752993 26 H 3.998484 3.718646 2.933797 5.446480 4.406046 27 H 3.277386 3.320015 3.074664 5.196284 3.213021 28 H 1.088272 5.091303 5.817484 6.809555 4.734854 29 H 1.088019 3.954109 5.090043 5.523251 3.263912 30 H 1.085152 4.808753 5.977922 6.214793 4.650938 31 H 6.185289 2.456064 1.087797 2.963161 3.495177 32 H 5.018629 2.529196 1.081637 3.949100 3.251416 33 H 5.526824 2.505021 1.088804 3.391951 4.053075 34 H 6.669331 2.471977 2.915305 1.087383 3.547140 35 H 6.164875 2.530045 3.491167 1.088122 3.985174 36 H 6.100088 2.547142 3.910651 1.087500 3.119954 37 H 3.966654 2.504532 4.077003 3.322585 1.088576 38 H 3.425696 2.511559 3.385115 4.047876 1.086316 39 H 5.023068 2.474333 3.323495 3.246668 1.088196 40 H 6.202891 7.443969 9.189338 7.539232 7.495225 41 H 6.956428 7.147601 8.932230 6.802076 7.326397 42 H 6.893072 7.510562 9.143141 7.350877 7.976427 16 17 18 19 20 16 C 0.000000 17 H 4.555325 0.000000 18 H 2.618996 2.417502 0.000000 19 H 2.587895 4.842211 4.114700 0.000000 20 H 4.540558 4.271016 4.840114 2.425192 0.000000 21 H 6.143138 3.375640 5.158809 4.882862 2.907742 22 H 8.009825 6.743265 8.045571 5.735611 3.514628 23 H 6.532314 5.817417 6.794997 4.196764 2.035662 24 H 7.755576 6.058635 7.529102 5.653378 3.310702 25 H 9.103892 6.616916 8.428829 7.337415 5.081737 26 H 9.133725 6.089899 8.160324 7.510677 5.139230 27 H 8.789604 5.588695 7.642917 7.454129 5.308283 28 H 7.207295 5.888547 7.023748 5.512356 3.866915 29 H 6.345148 4.461427 5.688376 5.207626 3.797328 30 H 5.471499 4.793612 5.521248 3.826814 2.550350 31 H 9.300181 4.978744 7.385964 8.639017 6.746988 32 H 9.262409 5.315096 7.677332 8.216671 6.085814 33 H 8.786824 4.970710 7.266842 7.728707 5.638391 34 H 7.913426 3.478891 5.666777 7.894470 6.586581 35 H 6.513163 2.519745 4.494630 6.462387 5.354425 36 H 6.483745 2.054559 4.079739 6.834005 5.947360 37 H 6.430192 2.751288 4.558754 6.340256 5.260604 38 H 7.646065 4.081187 6.067618 7.009991 5.419955 39 H 8.049846 3.887098 5.996993 7.869539 6.479733 40 H 1.079261 5.168092 3.328871 2.666812 4.757068 41 H 1.077634 4.521115 2.227918 3.625253 5.382326 42 H 1.079179 5.199043 3.374174 2.581810 4.708416 21 22 23 24 25 21 H 0.000000 22 H 4.075178 0.000000 23 H 3.298734 1.744950 0.000000 24 H 2.890138 1.748620 1.751064 0.000000 25 H 4.531862 2.828186 4.116157 3.491936 0.000000 26 H 3.625490 3.324369 4.239786 3.039093 1.747869 27 H 4.106143 4.111978 4.917876 4.243464 1.746600 28 H 4.825439 3.206885 3.717331 4.335383 2.831068 29 H 4.302064 4.335717 4.387794 4.908628 3.564290 30 H 4.208137 3.633200 3.261760 4.348305 4.106243 31 H 4.062907 6.724228 6.832524 5.753389 5.322789 32 H 3.778495 5.385542 5.838183 4.725274 3.640342 33 H 2.879924 5.346148 5.416040 4.164639 4.501097 34 H 4.100133 7.781204 7.340550 6.691674 6.919917 35 H 3.078790 7.103499 6.317155 5.904280 6.886854 36 H 4.099872 7.792958 7.132197 6.901958 7.132856 37 H 4.342690 6.587250 6.328015 6.388080 5.399908 38 H 4.319812 5.725218 5.926044 5.711216 3.954877 39 H 4.875046 7.170535 7.190537 6.832989 5.457813 40 H 6.691107 8.081036 6.694300 8.058700 9.165405 41 H 6.617961 8.846362 7.404200 8.510305 9.731174 42 H 6.387998 8.188946 6.594505 7.841090 9.563135 26 27 28 29 30 26 H 0.000000 27 H 1.759181 0.000000 28 H 4.111403 3.388576 0.000000 29 H 4.330098 3.204905 1.749510 0.000000 30 H 4.897368 4.327820 1.748401 1.754295 0.000000 31 H 3.903347 3.929801 6.799967 5.946849 6.940321 32 H 2.303528 2.312274 5.438890 4.890792 5.912869 33 H 2.874413 3.586303 6.115110 5.599243 6.212484 34 H 5.703468 5.508620 7.553808 6.306297 7.127560 35 H 5.750841 5.772830 7.150015 5.989087 6.395204 36 H 6.253455 5.763117 7.087927 5.623860 6.367662 37 H 5.238641 4.027633 4.798175 3.125308 4.412839 38 H 3.919446 2.441625 3.979756 2.662276 4.245341 39 H 4.997908 3.781584 5.688622 4.243587 5.712788 40 H 9.397103 8.944504 7.005905 6.234196 5.282928 41 H 9.678287 9.245385 7.900656 6.853608 6.203039 42 H 9.525168 9.362305 7.770553 7.065983 6.028308 31 32 33 34 35 31 H 0.000000 32 H 1.744938 0.000000 33 H 1.747853 1.754428 0.000000 34 H 2.491078 3.877354 3.337327 0.000000 35 H 3.553485 4.517822 3.557107 1.746389 0.000000 36 H 3.827739 4.760167 4.424606 1.738583 1.762106 37 H 4.439695 4.292151 4.915556 3.972966 4.145112 38 H 3.909601 3.165770 4.287385 4.482340 4.884192 39 H 3.357368 3.425048 4.359305 3.408502 4.286284 40 H 9.854675 9.665897 9.344894 8.613052 7.302719 41 H 9.438971 9.566012 9.097817 7.820764 6.490645 42 H 9.776128 9.758821 9.121870 8.396393 6.868722 36 37 38 39 40 36 H 0.000000 37 H 3.042477 0.000000 38 H 4.183380 1.753483 0.000000 39 H 3.192711 1.751231 1.750314 0.000000 40 H 7.151287 6.662071 7.805994 8.359324 0.000000 41 H 6.289710 6.475471 7.867750 8.055038 1.764034 42 H 7.078284 7.269377 8.410949 8.833098 1.774816 41 42 41 H 0.000000 42 H 1.762948 0.000000 Interatomic angles: C1-C2-N3=121.5681 C2-N3-C4=119.2728 N3-C4-C5=121.3536 C2-C1-C6=121.2639 C1-C6-C7=123.5546 C6-C7-Si8=110.1389 C7-Si8-C9=109.5276 C7-Si8-C10=114.8469 C9-Si8-C10=105.0373 C7-Si8-C11=109.0441 C9-Si8-C11=111.4342 C10-Si8-C11=106.9177 C6-C7-Si12=116.7753 Si8-C7-Si12=112.3052 C7-Si12-C13=109.3351 C7-Si12-C14=111.4164 C13-Si12-C14=104.7547 C7-Si12-C15=109.8391 C13-Si12-C15=112.3321 C14-Si12-C15=109.0914 C2-N3-C16=121.1853 C4-N3-C16=119.541 C2-C1-H17=117.5734 C6-C1-H17=121.1609 C1-C2-H18=121.4409 N3-C2-H18=116.9882 N3-C4-H19=116.6989 C5-C4-H19=121.9458 C4-C5-H20=117.8908 C6-C7-H21=105.4219 Si8-C7-H21=104.9417 Si12-C7-H21=106.2438 Si8-C9-H22=108.8721 Si8-C9-H23=116.1651 H22-C9-H23=106.7424 Si8-C9-H24=110.5062 H22-C9-H24=106.8453 H23-C9-H24=107.2705 Si8-C10-H25=106.7712 Si8-C10-H26=112.9316 H25-C10-H26=106.992 Si8-C10-H27=114.4084 H25-C10-H27=106.9291 H26-C10-H27=108.3747 Si8-C11-H28=108.903 Si8-C11-H29=111.3984 H28-C11-H29=107.0074 Si8-C11-H30=114.428 H28-C11-H30=107.1133 H29-C11-H30=107.6564 Si12-C13-H31=108.4357 Si12-C13-H32=114.2513 H31-C13-H32=107.0906 Si12-C13-H33=111.9991 H31-C13-H33=106.8388 H32-C13-H33=107.8653 Si12-C14-H34=108.4737 Si12-C14-H35=112.733 H34-C14-H35=106.7873 Si12-C14-H36=114.0773 H34-C14-H36=106.1441 H35-C14-H36=108.1786 Si12-C15-H37=112.1146 Si12-C15-H38=112.7718 H37-C15-H38=107.4601 Si12-C15-H39=109.8829 H37-C15-H39=107.1256 H38-C15-H39=107.2055 N3-C16-H40=108.9985 N3-C16-H41=108.8051 H40-C16-H41=109.7419 N3-C16-H42=108.9896 H40-C16-H42=110.625 H41-C16-H42=109.6478 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.611752 1.220760 0.034508 2 6 0 2.970058 1.212359 0.195651 3 7 0 3.691274 0.099685 0.008891 4 6 0 3.066705 -1.036493 -0.355573 5 6 0 1.716744 -1.080104 -0.523053 6 6 0 0.913863 0.057276 -0.308745 7 6 0 -0.588160 0.027435 -0.604132 8 14 0 -1.373315 -1.653633 0.048293 9 6 0 -1.170166 -2.997851 -1.265671 10 6 0 -3.220820 -1.582020 0.391412 11 6 0 -0.532728 -2.138520 1.666454 12 14 0 -1.617751 1.581668 -0.060387 13 6 0 -3.339116 1.487571 -0.822146 14 6 0 -0.869031 3.187430 -0.752140 15 6 0 -1.671740 1.686908 1.818603 16 6 0 5.175725 0.099464 0.190435 17 1 0 1.103908 2.141836 0.187205 18 1 0 3.504763 2.097116 0.466865 19 1 0 3.684473 -1.895172 -0.512980 20 1 0 1.282689 -2.002012 -0.831688 21 1 0 -0.669454 -0.027593 -1.695270 22 1 0 -1.672894 -3.901572 -0.925549 23 1 0 -0.150198 -3.279838 -1.508382 24 1 0 -1.652742 -2.699010 -2.194843 25 1 0 -3.510698 -2.565849 0.758779 26 1 0 -3.809206 -1.390326 -0.499825 27 1 0 -3.507896 -0.863977 1.151504 28 1 0 -1.048774 -2.999061 2.087765 29 1 0 -0.595226 -1.338736 2.401454 30 1 0 0.512665 -2.411293 1.564942 31 1 0 -3.747398 2.494452 -0.875052 32 1 0 -4.042049 0.888711 -0.258950 33 1 0 -3.313967 1.103501 -1.840651 34 1 0 -1.679030 3.879504 -0.969708 35 1 0 -0.329316 3.032330 -1.684160 36 1 0 -0.208372 3.703361 -0.059319 37 1 0 -0.677887 1.781923 2.252455 38 1 0 -2.145188 0.822114 2.274740 39 1 0 -2.239834 2.563356 2.124018 40 1 0 5.430359 -0.565080 1.001821 41 1 0 5.497083 1.100836 0.425550 42 1 0 5.641685 -0.225098 -0.727262 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5668699 0.3056690 0.2296222 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1423.5012597751 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65829838 A.U. after 8 cycles Convg = 0.3903D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000525049 -0.008105955 -0.000576593 2 6 -0.000001189 -0.000012912 -0.000000227 3 7 0.000009585 0.000018619 -0.000000403 4 6 -0.000001617 -0.000001763 -0.000002350 5 6 0.000002080 -0.000002468 0.000004433 6 6 0.000199534 0.015203300 0.001036353 7 6 0.001354580 -0.012370292 -0.000842801 8 14 0.000003871 -0.000046220 0.000084787 9 6 -0.000010694 0.000008137 -0.000009289 10 6 0.000006218 0.000007982 -0.000001349 11 6 0.000015573 -0.000003409 -0.000003599 12 14 -0.001052393 0.005319386 0.000285889 13 6 -0.000004754 -0.000007716 -0.000001159 14 6 0.000003524 0.000001564 0.000004003 15 6 -0.000021507 0.000007950 0.000000219 16 6 -0.000005282 -0.000004929 0.000000911 17 1 -0.000005619 -0.000003336 -0.000005779 18 1 -0.000000598 0.000001890 0.000001132 19 1 -0.000000456 -0.000002824 -0.000001188 20 1 -0.000005411 -0.000006284 0.000006136 21 1 0.000039285 -0.000006615 0.000000512 22 1 -0.000002191 0.000003790 -0.000008231 23 1 0.000006668 -0.000009263 0.000000547 24 1 -0.000006763 0.000008702 0.000010508 25 1 0.000005526 0.000007178 -0.000001915 26 1 -0.000011320 0.000001257 -0.000000961 27 1 0.000005617 -0.000009387 0.000006400 28 1 -0.000003605 -0.000000482 -0.000004369 29 1 0.000003031 0.000002473 -0.000000210 30 1 0.000009899 -0.000008165 -0.000009062 31 1 0.000000557 -0.000000413 0.000001781 32 1 -0.000003007 -0.000000972 0.000002073 33 1 0.000002614 -0.000000004 -0.000002221 34 1 -0.000000532 -0.000005384 0.000000334 35 1 -0.000001489 0.000002145 -0.000000069 36 1 0.000000965 0.000008453 0.000001541 37 1 0.000009689 -0.000004559 0.000007220 38 1 -0.000009085 0.000010839 0.000005221 39 1 -0.000004689 -0.000000398 0.000011705 40 1 -0.000002133 -0.000000974 0.000000193 41 1 -0.000001288 0.000003901 0.000000968 42 1 0.000001855 -0.000002843 -0.000001092 ------------------------------------------------------------------- Cartesian Forces: Max 0.015203300 RMS 0.001959183 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000009( 1) 3 N 2 0.000002( 2) 1 0.000044( 42) 4 C 3 -0.000008( 3) 2 0.000006( 43) 1 -0.000059( 82) 0 5 C 4 -0.000011( 4) 3 -0.000001( 44) 2 -0.000018( 83) 0 6 C 1 0.000011( 5) 2 0.000059( 45) 3 -0.000057( 84) 0 7 C 6 -0.000005( 6) 1 -0.000079( 46) 2 -0.000026( 85) 0 8 Si 7 0.000015( 7) 6 -0.000057( 47) 1 -0.000130( 86) 0 9 C 8 -0.000005( 8) 7 -0.000047( 48) 6 -0.000019( 87) 0 10 C 8 -0.000005( 9) 7 0.000007( 49) 6 -0.000012( 88) 0 11 C 8 0.000000( 10) 7 0.000131( 50) 6 -0.000003( 89) 0 12 Si 7 0.000010( 11) 6 -0.000147( 51) 1 0.017974( 90) 0 13 C 12 -0.000003( 12) 7 0.000030( 52) 6 0.000034( 91) 0 14 C 12 0.000004( 13) 7 -0.000024( 53) 6 0.000024( 92) 0 15 C 12 -0.000004( 14) 7 0.000017( 54) 6 0.000109( 93) 0 16 C 3 0.000001( 15) 2 -0.000018( 55) 1 0.000001( 94) 0 17 H 1 0.000008( 16) 2 0.000005( 56) 3 -0.000006( 95) 0 18 H 2 0.000001( 17) 1 0.000001( 57) 6 -0.000003( 96) 0 19 H 4 -0.000001( 18) 3 0.000001( 58) 2 0.000005( 97) 0 20 H 5 -0.000008( 19) 4 -0.000006( 59) 3 0.000011( 98) 0 21 H 7 0.000005( 20) 6 -0.000001( 60) 1 0.000079( 99) 0 22 H 9 0.000000( 21) 8 0.000000( 61) 7 0.000018( 100) 0 23 H 9 0.000000( 22) 8 0.000002( 62) 7 0.000021( 101) 0 24 H 9 0.000002( 23) 8 -0.000004( 63) 7 0.000029( 102) 0 25 H 10 0.000001( 24) 8 -0.000002( 64) 7 -0.000018( 103) 0 26 H 10 0.000001( 25) 8 0.000003( 65) 7 -0.000021( 104) 0 27 H 10 -0.000001( 26) 8 -0.000009( 66) 7 -0.000022( 105) 0 28 H 11 0.000000( 27) 8 -0.000005( 67) 7 -0.000010( 106) 0 29 H 11 -0.000004( 28) 8 -0.000001( 68) 7 -0.000001( 107) 0 30 H 11 -0.000007( 29) 8 0.000012( 69) 7 -0.000024( 108) 0 31 H 13 -0.000001( 30) 12 -0.000003( 70) 7 0.000000( 109) 0 32 H 13 -0.000002( 31) 12 -0.000004( 71) 7 0.000005( 110) 0 33 H 13 0.000002( 32) 12 0.000004( 72) 7 0.000004( 111) 0 34 H 14 -0.000001( 33) 12 -0.000005( 73) 7 0.000009( 112) 0 35 H 14 0.000001( 34) 12 0.000004( 74) 7 0.000002( 113) 0 36 H 14 -0.000003( 35) 12 0.000014( 75) 7 0.000008( 114) 0 37 H 15 0.000007( 36) 12 -0.000001( 76) 7 -0.000021( 115) 0 38 H 15 -0.000015( 37) 12 -0.000003( 77) 7 0.000000( 116) 0 39 H 15 -0.000002( 38) 12 0.000007( 78) 7 -0.000023( 117) 0 40 H 16 0.000000( 39) 3 0.000000( 79) 2 -0.000005( 118) 0 41 H 16 0.000002( 40) 3 0.000001( 80) 2 -0.000007( 119) 0 42 H 16 -0.000002( 41) 3 -0.000001( 81) 2 -0.000006( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.017974286 RMS 0.001641099 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 87 out of a maximum of 130 on scan point 19 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 62 63 65 64 66 67 68 69 70 71 72 73 74 75 77 76 79 78 80 81 83 82 85 84 86 87 Trust test= 1.52D+00 RLast= 3.56D-02 DXMaxT set to 5.00D-02 Eigenvalues --- 0.00031 0.00048 0.00308 0.00412 0.00609 Eigenvalues --- 0.00746 0.01585 0.03185 0.03652 0.04195 Eigenvalues --- 0.05809 0.07515 0.07828 0.07927 0.08043 Eigenvalues --- 0.08241 0.08282 0.08375 0.08460 0.08973 Eigenvalues --- 0.09036 0.09353 0.09639 0.09685 0.10069 Eigenvalues --- 0.10630 0.11842 0.13181 0.14109 0.15915 Eigenvalues --- 0.17185 0.17805 0.18318 0.18516 0.18754 Eigenvalues --- 0.18957 0.19593 0.19835 0.20035 0.20196 Eigenvalues --- 0.20673 0.21776 0.22058 0.22703 0.23265 Eigenvalues --- 0.23652 0.24510 0.26908 0.28436 0.29509 Eigenvalues --- 0.30035 0.30211 0.30376 0.30752 0.31230 Eigenvalues --- 0.31721 0.31764 0.31997 0.32509 0.32703 Eigenvalues --- 0.33141 0.33333 0.33393 0.33728 0.33943 Eigenvalues --- 0.34154 0.34267 0.34741 0.35117 0.35183 Eigenvalues --- 0.35668 0.36405 0.36622 0.37442 0.37622 Eigenvalues --- 0.38186 0.38388 0.38414 0.38427 0.38466 Eigenvalues --- 0.38500 0.38528 0.38554 0.38627 0.38641 Eigenvalues --- 0.38695 0.38857 0.39140 0.39289 0.39395 Eigenvalues --- 0.39566 0.40018 0.40229 0.40625 0.40824 Eigenvalues --- 0.41176 0.41256 0.41309 0.41341 0.41612 Eigenvalues --- 0.43237 0.44697 0.46665 0.47276 0.49134 Eigenvalues --- 0.51330 0.51790 0.54031 0.56291 0.58075 Eigenvalues --- 0.61626 0.68788 0.74389 0.79337 0.84001 Eigenvalues --- 1.16621 2.15571 3.50423 24.157731000.00000 RFO step: Lambda=-3.26330663D-07. Quartic linear search produced a step of 0.99741. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.58488 0.00001 -0.00001 -0.00001 -0.00002 2.58485 r2 2.53045 0.00000 0.00001 0.00001 0.00003 2.53048 r3 2.54505 -0.00001 -0.00001 -0.00002 -0.00002 2.54503 r4 2.57194 -0.00001 0.00000 0.00002 0.00002 2.57195 r5 2.64465 0.00001 0.00002 0.00002 0.00004 2.64469 r6 2.89333 0.00000 -0.00002 0.00006 0.00004 2.89337 r7 3.71662 0.00002 0.00007 0.00000 0.00007 3.71669 r8 3.57288 -0.00001 -0.00005 0.00002 -0.00003 3.57285 r9 3.55356 0.00000 -0.00002 0.00001 0.00000 3.55355 r10 3.56560 0.00000 0.00000 -0.00001 -0.00002 3.56558 r11 3.66984 0.00001 -0.00008 0.00006 -0.00002 3.66982 r12 3.56163 0.00000 -0.00005 -0.00009 -0.00014 3.56150 r13 3.59425 0.00000 0.00002 0.00004 0.00006 3.59430 r14 3.55780 0.00000 0.00000 0.00001 0.00001 3.55781 r15 2.82611 0.00000 -0.00001 0.00000 -0.00001 2.82610 r16 2.00845 0.00001 0.00000 0.00001 0.00001 2.00846 r17 2.01968 0.00000 0.00000 0.00000 0.00001 2.01968 r18 2.02099 0.00000 -0.00001 0.00000 -0.00001 2.02098 r19 2.01198 -0.00001 0.00002 -0.00001 0.00000 2.01198 r20 2.07028 0.00000 -0.00002 0.00000 -0.00002 2.07026 r21 2.05723 0.00000 0.00000 0.00000 0.00000 2.05722 r22 2.05169 0.00000 0.00000 0.00000 0.00000 2.05169 r23 2.05759 0.00000 0.00000 0.00000 0.00000 2.05759 r24 2.05877 0.00000 0.00000 -0.00001 -0.00001 2.05876 r25 2.05037 0.00000 -0.00001 0.00000 -0.00001 2.05036 r26 2.04906 0.00000 0.00002 0.00002 0.00004 2.04910 r27 2.05654 0.00000 0.00001 0.00000 0.00000 2.05654 r28 2.05606 0.00000 0.00000 0.00001 0.00001 2.05606 r29 2.05064 -0.00001 -0.00002 0.00000 -0.00002 2.05062 r30 2.05564 0.00000 0.00000 0.00002 0.00003 2.05566 r31 2.04400 0.00000 0.00000 -0.00008 -0.00007 2.04392 r32 2.05754 0.00000 0.00000 0.00003 0.00003 2.05757 r33 2.05486 0.00000 0.00000 -0.00001 -0.00001 2.05485 r34 2.05625 0.00000 0.00001 0.00000 0.00000 2.05626 r35 2.05508 0.00000 0.00000 0.00001 0.00001 2.05508 r36 2.05711 0.00001 -0.00002 0.00001 -0.00001 2.05710 r37 2.05284 -0.00001 0.00004 -0.00001 0.00003 2.05287 r38 2.05639 0.00000 0.00000 -0.00001 -0.00001 2.05638 r39 2.03951 0.00000 0.00005 0.00000 0.00005 2.03956 r40 2.03643 0.00000 0.00001 0.00000 0.00001 2.03644 r41 2.03935 0.00000 -0.00006 0.00000 -0.00006 2.03929 a1 2.12176 0.00004 0.00001 0.00000 0.00001 2.12177 a2 2.08170 0.00001 0.00000 -0.00001 -0.00001 2.08170 a3 2.11802 0.00000 -0.00001 0.00001 0.00000 2.11802 a4 2.11645 0.00006 0.00000 0.00000 0.00000 2.11645 a5 2.15643 -0.00008 0.00006 -0.00005 0.00001 2.15645 a6 1.92229 -0.00006 0.00000 -0.00021 -0.00021 1.92208 a7 1.91162 -0.00005 -0.00019 0.00001 -0.00018 1.91143 a8 2.00446 0.00001 0.00013 -0.00006 0.00008 2.00453 a9 1.90318 0.00013 0.00019 0.00007 0.00026 1.90344 a10 2.03811 -0.00015 -0.00025 -0.00024 -0.00050 2.03762 a11 1.90826 0.00003 0.00032 0.00028 0.00060 1.90885 a12 1.94458 -0.00002 -0.00021 -0.00027 -0.00049 1.94409 a13 1.91705 0.00002 -0.00021 -0.00001 -0.00021 1.91684 a14 2.11508 -0.00002 -0.00006 -0.00005 -0.00011 2.11497 a15 2.05204 0.00001 -0.00001 -0.00002 -0.00003 2.05202 a16 2.11954 0.00000 0.00000 0.00000 0.00001 2.11955 a17 2.03678 0.00000 0.00001 0.00001 0.00002 2.03680 a18 2.05758 -0.00001 0.00001 -0.00002 -0.00001 2.05757 a19 1.83996 0.00000 0.00006 0.00001 0.00007 1.84003 a20 1.90018 0.00000 0.00017 -0.00011 0.00005 1.90023 a21 2.02746 0.00000 0.00001 0.00000 0.00000 2.02747 a22 1.92870 0.00000 -0.00020 0.00013 -0.00007 1.92863 a23 1.86351 0.00000 0.00000 0.00004 0.00004 1.86355 a24 1.97103 0.00000 0.00009 -0.00001 0.00008 1.97111 a25 1.99680 -0.00001 -0.00011 -0.00007 -0.00018 1.99662 a26 1.90072 0.00000 -0.00013 0.00003 -0.00010 1.90062 a27 1.94427 0.00000 -0.00011 -0.00002 -0.00013 1.94414 a28 1.99715 0.00001 0.00023 -0.00001 0.00021 1.99736 a29 1.89256 0.00000 -0.00007 -0.00018 -0.00025 1.89231 a30 1.99406 0.00000 0.00005 0.00028 0.00033 1.99439 a31 1.95475 0.00000 -0.00001 -0.00014 -0.00015 1.95460 a32 1.89322 0.00000 0.00007 0.00000 0.00007 1.89329 a33 1.96756 0.00000 -0.00010 0.00009 -0.00001 1.96755 a34 1.99102 0.00001 0.00008 -0.00009 -0.00001 1.99102 a35 1.95677 0.00000 0.00001 0.00016 0.00017 1.95694 a36 1.96824 0.00000 -0.00011 -0.00010 -0.00020 1.96804 a37 1.91782 0.00001 0.00011 -0.00005 0.00006 1.91788 a38 1.90238 0.00000 0.00007 0.00000 0.00007 1.90246 a39 1.89901 0.00000 0.00001 0.00000 0.00001 1.89902 a40 1.90223 0.00000 -0.00007 -0.00001 -0.00008 1.90215 d1 0.00840 -0.00006 -0.00003 -0.00003 -0.00007 0.00833 d2 -0.01308 -0.00002 0.00003 0.00007 0.00010 -0.01299 d3 0.02137 -0.00006 0.00009 -0.00009 0.00000 0.02137 d4 3.22409 -0.00003 0.00016 -0.00005 0.00012 3.22421 d6 4.79448 -0.00002 -0.00083 0.00004 -0.00079 4.79369 d7 2.73712 -0.00001 -0.00089 0.00005 -0.00084 2.73628 d8 0.64377 0.00000 -0.00072 0.00009 -0.00064 0.64314 d10 2.94246 0.00003 0.00133 -0.00013 0.00120 2.94366 d11 0.92988 0.00002 0.00132 -0.00008 0.00124 0.93112 d12 5.10124 0.00011 0.00138 0.00004 0.00143 5.10267 d13 3.14403 0.00000 0.00175 -0.00001 0.00173 3.14576 d14 3.15451 -0.00001 0.00015 0.00003 0.00018 3.15469 d15 3.15192 0.00000 -0.00002 -0.00007 -0.00009 3.15183 d16 3.12034 0.00001 -0.00004 0.00009 0.00005 3.12039 d17 3.11978 0.00001 -0.00016 0.00003 -0.00013 3.11965 d18 8.07493 0.00008 0.00017 0.00007 0.00024 8.07517 d19 3.21469 0.00002 -0.00344 0.00242 -0.00102 3.21367 d20 1.11204 0.00002 -0.00375 0.00260 -0.00115 1.11089 d21 5.25766 0.00003 -0.00345 0.00241 -0.00104 5.25662 d22 3.15875 -0.00002 0.00003 -0.00056 -0.00053 3.15822 d23 1.11118 -0.00002 -0.00003 -0.00057 -0.00061 1.11058 d24 5.21966 -0.00002 -0.00005 -0.00055 -0.00060 5.21907 d25 3.02197 -0.00001 0.00140 -0.00022 0.00118 3.02314 d26 0.96613 0.00000 0.00158 -0.00024 0.00135 0.96747 d27 5.11308 -0.00002 0.00150 -0.00024 0.00126 5.11434 d28 3.55025 0.00000 0.00000 -0.00403 -0.00403 3.54622 d29 1.46743 0.00000 0.00000 -0.00406 -0.00406 1.46338 d30 5.60355 0.00000 -0.00007 -0.00424 -0.00430 5.59925 d31 2.54931 0.00001 -0.00047 -0.00124 -0.00170 2.54761 d32 0.48907 0.00000 -0.00047 -0.00129 -0.00176 0.48731 d33 4.60983 0.00001 -0.00036 -0.00126 -0.00163 4.60820 d34 1.05430 -0.00002 -0.00131 -0.00055 -0.00186 1.05243 d35 -1.06549 0.00000 -0.00122 -0.00057 -0.00179 -1.06728 d36 3.13141 -0.00002 -0.00120 -0.00048 -0.00168 3.12973 d37 -4.24384 0.00000 -0.01980 0.00069 -0.01911 -4.26295 d38 -0.04886 -0.00001 -0.02033 0.00069 -0.01964 -0.06850 d39 -2.13499 -0.00001 -0.01984 0.00067 -0.01917 -2.15415 d5 10.04207 -0.00013 0.00005 -0.00009 -0.00004 10.04203 d9 6.02139 0.01797 0.00000 0.00000 0.00000 6.02139 Item Value Threshold Converged? Maximum Force 0.000147 0.002500 YES RMS Force 0.000030 0.001667 YES Maximum Displacement 0.019638 0.010000 NO RMS Displacement 0.003173 0.006667 YES Predicted change in Energy=-2.784130D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.367845( 1) 3 3 N 2 1.339073( 2) 1 121.569( 42) 4 4 C 3 1.346770( 3) 2 119.272( 43) 1 0.477( 82) 0 5 5 C 4 1.361018( 4) 3 121.354( 44) 2 -0.744( 83) 0 6 6 C 1 1.399508( 5) 2 121.264( 45) 3 1.225( 84) 0 7 7 C 6 1.531104( 6) 1 123.555( 46) 2 184.734( 85) 0 8 8 Si 7 1.966789( 7) 6 110.127( 47) 1 575.366( 86) 0 9 9 C 8 1.890669( 8) 7 109.517( 48) 6 274.658( 87) 0 10 10 C 8 1.880459( 9) 7 114.851( 49) 6 156.777( 88) 0 11 11 C 8 1.886826( 10) 7 109.059( 50) 6 36.849( 89) 0 12 12 Si 7 1.941987( 11) 6 116.747( 51) 1 345.000( 90) 0 13 13 C 12 1.884663( 12) 7 109.369( 52) 6 168.659( 91) 0 14 14 C 12 1.902024( 13) 7 111.388( 53) 6 53.349( 92) 0 15 15 C 12 1.882714( 14) 7 109.827( 54) 6 292.362( 93) 0 16 16 C 3 1.495507( 15) 2 121.179( 55) 1 180.239( 94) 0 17 17 H 1 1.062833( 16) 2 117.572( 56) 3 180.751( 95) 0 18 18 H 2 1.068769( 17) 1 121.441( 57) 6 180.586( 96) 0 19 19 H 4 1.069455( 18) 3 116.700( 58) 2 178.785( 97) 0 20 20 H 5 1.064696( 19) 4 117.890( 59) 3 178.743( 98) 0 21 21 H 7 1.095536( 20) 6 105.426( 60) 1 462.673( 99) 0 22 22 H 9 1.088636( 21) 8 108.875( 61) 7 184.130(100) 0 23 23 H 9 1.085708( 22) 8 116.165( 62) 7 63.649(101) 0 24 24 H 9 1.088829( 23) 8 110.502( 63) 7 301.182(102) 0 25 25 H 10 1.089450( 24) 8 106.773( 64) 7 180.953(103) 0 26 26 H 10 1.085005( 25) 8 112.936( 65) 7 63.631(104) 0 27 27 H 10 1.084336( 26) 8 114.398( 66) 7 299.030(105) 0 28 28 H 11 1.088274( 27) 8 108.897( 67) 7 173.213(106) 0 29 29 H 11 1.088022( 28) 8 111.391( 68) 7 55.432(107) 0 30 30 H 11 1.085142( 29) 8 114.440( 69) 7 293.030(108) 0 31 31 H 13 1.087811( 30) 12 108.421( 70) 7 203.183(109) 0 32 32 H 13 1.081598( 31) 12 114.270( 71) 7 83.845(110) 0 33 33 H 13 1.088820( 32) 12 111.991( 72) 7 320.814(111) 0 34 34 H 14 1.087378( 33) 12 108.478( 73) 7 145.967(112) 0 35 35 H 14 1.088124( 34) 12 112.732( 74) 7 27.921(113) 0 36 36 H 14 1.087503( 35) 12 114.077( 75) 7 264.030(114) 0 37 37 H 15 1.088572( 36) 12 112.124( 76) 7 60.300(115) 0 38 38 H 15 1.086331( 37) 12 112.760( 77) 7 -61.150(116) 0 39 39 H 15 1.088189( 38) 12 109.886( 78) 7 179.320(117) 0 40 40 H 16 1.079287( 39) 3 109.003( 79) 2 -244.249(118) 0 41 41 H 16 1.077640( 40) 3 108.806( 80) 2 -3.925(119) 0 42 42 H 16 1.079148( 41) 3 108.985( 81) 2 -123.424(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.367845 3 7 0 1.140910 0.000000 2.068874 4 6 0 2.316983 0.009783 1.412715 5 6 0 2.369191 0.004567 0.052709 6 6 0 1.196008 -0.025565 -0.726316 7 6 0 1.261723 0.078351 -2.252475 8 14 0 2.723662 -1.040509 -2.944679 9 6 0 4.343819 -0.067488 -2.890392 10 6 0 2.532166 -1.569908 -4.738890 11 6 0 2.832049 -2.618447 -1.915857 12 14 0 -0.399662 -0.197005 -3.219581 13 6 0 -0.167572 0.313671 -5.018830 14 6 0 -1.778359 0.939575 -2.567602 15 6 0 -0.947649 -1.990197 -3.049923 16 6 0 1.130750 -0.005336 3.564338 17 1 0 -0.942047 0.012342 -0.491945 18 1 0 -0.911792 0.010157 1.925340 19 1 0 3.201939 0.029640 2.012877 20 1 0 3.328129 0.033503 -0.409005 21 1 0 1.571291 1.108269 -2.461367 22 1 0 5.130824 -0.668348 -3.342851 23 1 0 4.697020 0.219679 -1.904721 24 1 0 4.262023 0.842742 -3.482286 25 1 0 3.395210 -2.190530 -4.977395 26 1 0 2.542393 -0.733495 -5.429934 27 1 0 1.649196 -2.167019 -4.937907 28 1 0 3.558227 -3.287942 -2.372785 29 1 0 1.880670 -3.146000 -1.896973 30 1 0 3.143055 -2.463663 -0.887824 31 1 0 -1.143066 0.552009 -5.437087 32 1 0 0.268498 -0.452331 -5.645678 33 1 0 0.443371 1.210037 -5.112678 34 1 0 -2.416441 1.220884 -3.401932 35 1 0 -1.394488 1.863605 -2.140021 36 1 0 -2.429564 0.470956 -1.833442 37 1 0 -1.118593 -2.270195 -2.011959 38 1 0 -0.226815 -2.690719 -3.461972 39 1 0 -1.884829 -2.142726 -3.581508 40 1 0 1.573716 -0.924750 3.915506 41 1 0 0.110543 0.061046 3.905041 42 1 0 1.688583 0.846299 3.922248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367845 0.000000 3 N 2.362608 1.339073 0.000000 4 C 2.713719 2.317439 1.346770 0.000000 5 C 2.369781 2.709736 2.360851 1.361018 0.000000 6 C 1.399508 2.411762 2.795850 2.415220 1.408597 7 C 2.582969 3.834684 4.323748 3.814695 2.558477 8 Si 4.143926 5.205656 5.359429 4.500598 3.194083 9 C 5.218015 6.083248 5.904024 4.757180 3.544882 10 C 5.597638 6.794755 7.123613 6.354838 5.046281 11 C 4.306655 5.065518 5.059081 4.272268 3.312053 12 Si 3.250268 4.609015 5.511799 5.374113 4.291277 13 C 5.031414 6.396569 7.214296 6.901459 5.679016 14 C 3.261586 4.419627 5.558943 5.786127 4.994240 15 C 3.763104 4.937165 5.875802 5.879871 4.960528 16 C 3.739402 2.470466 1.495507 2.457002 3.723623 17 H 1.062833 2.084808 3.301008 3.774787 3.355742 18 H 2.130352 1.068769 2.057739 3.269216 3.777780 19 H 3.782190 3.266398 2.062002 1.069455 2.129872 20 H 3.353334 3.772898 3.305289 2.083660 1.064696 21 H 3.123386 4.284867 4.683650 4.095270 2.859262 22 H 6.160089 6.997336 6.756691 5.567133 4.428235 23 H 5.073284 5.728869 5.337006 4.088277 3.049031 24 H 5.567887 6.511438 6.423935 5.332733 4.096528 25 H 6.410954 7.522496 7.715582 6.843789 5.583289 26 H 6.040361 7.294627 7.663831 6.886590 5.534809 27 H 5.639038 6.868648 7.351824 6.746466 5.490030 28 H 5.394595 6.120773 6.031776 5.171623 4.258808 29 H 4.127074 4.908490 5.115907 4.593841 3.737110 30 H 4.091047 4.586554 4.338236 3.477472 2.752387 31 H 5.583299 6.922313 7.865158 7.693227 6.540145 32 H 5.670130 7.033221 7.776890 7.364153 6.090425 33 H 5.272593 6.607416 7.316108 6.894330 5.642974 34 H 4.347745 5.484571 6.638902 6.859512 6.026296 35 H 3.161852 4.209839 5.255099 5.462015 4.735965 36 H 3.079950 4.046334 5.310194 5.768876 5.177174 37 H 3.233113 4.222335 5.187711 5.360026 4.647799 38 H 4.390520 5.533403 6.300865 6.125863 5.133887 39 H 4.579416 5.713139 6.758194 6.872466 5.992920 40 H 4.320062 3.134058 2.110103 2.773042 4.051866 41 H 3.907083 2.540337 2.106393 3.329069 4.465999 42 H 4.353339 3.176871 2.109778 2.718897 4.018093 6 7 8 9 10 6 C 0.000000 7 C 1.531104 0.000000 8 Si 2.878363 1.966789 0.000000 9 C 3.820170 3.150798 1.890669 0.000000 10 C 4.502340 3.242382 1.880459 2.992708 0.000000 11 C 3.288568 3.138783 1.886826 3.121307 3.026364 12 Si 2.965118 1.941987 3.246879 4.756654 3.576140 13 C 4.516649 3.122656 3.807248 5.002818 3.303759 14 C 3.628869 3.175391 4.932657 6.212844 5.439910 15 C 3.722122 3.129878 3.793614 5.632219 3.890805 16 C 4.291197 5.818889 6.780579 7.210493 8.564779 17 H 2.151196 2.821423 4.534515 5.805110 5.710535 18 H 3.387531 4.709878 6.167455 7.128727 7.666120 19 H 3.395583 4.686154 5.094245 5.035411 6.970904 20 H 2.156412 2.769554 2.819313 2.683115 4.685338 21 H 2.106376 1.095536 2.485718 3.041937 3.644588 22 H 4.768879 4.088573 2.468091 1.088636 3.084601 23 H 3.702144 3.455745 2.561978 1.085708 3.990204 24 H 4.213049 3.331446 2.490424 1.088829 3.223715 25 H 5.253117 4.138210 2.430115 3.124540 1.089450 26 H 4.943475 3.520718 2.510699 3.184019 1.085005 27 H 4.746442 3.521842 2.529122 3.982630 1.084336 28 H 4.351327 4.076805 2.464654 3.355056 3.098854 29 H 3.402398 3.302411 2.498283 4.065860 3.314363 30 H 3.124324 3.444346 2.536121 3.345709 4.000336 31 H 5.291146 4.018596 4.868243 6.080736 4.300854 32 H 5.024194 3.575184 3.697185 4.934365 2.682431 33 H 4.618804 3.182950 3.868449 4.667347 3.497267 34 H 4.665013 4.019393 5.634149 6.900920 5.836496 35 H 3.504025 3.202379 5.102990 6.100848 5.827670 36 H 3.823223 3.735682 5.484077 6.876466 6.101271 37 H 3.471112 3.352525 4.140654 5.954957 4.610270 38 H 4.075695 3.368439 3.419956 5.300825 3.240172 39 H 4.703833 4.074347 4.781069 6.601539 4.601901 40 H 4.743175 6.256800 6.956862 7.397879 8.731176 41 H 4.757647 6.264226 7.413534 8.007188 9.123695 42 H 4.755199 6.236919 7.196257 7.368673 9.031334 11 12 13 14 15 11 C 0.000000 12 Si 4.243470 0.000000 13 C 5.217613 1.884663 0.000000 14 C 5.860047 1.902024 2.999152 0.000000 15 C 3.995863 1.882714 3.129365 3.083225 0.000000 16 C 6.305181 6.957043 8.686667 6.852478 7.211648 17 H 4.815847 2.788908 4.602532 2.422299 3.248607 18 H 5.973332 5.174495 6.990528 4.669184 5.362456 19 H 4.752277 6.356218 7.802511 6.827308 6.850603 20 H 3.090232 4.674280 5.792142 5.617537 5.417756 21 H 3.971839 2.482596 3.193063 3.355577 4.036328 22 H 3.335201 5.551904 5.643250 7.136052 6.227433 23 H 3.396057 5.280024 5.776744 6.548907 6.169062 24 H 4.059354 4.783450 4.718283 6.110011 5.945853 25 H 3.142177 4.633045 4.355015 6.509261 4.755597 26 H 3.998210 3.718759 2.934190 5.446192 4.407283 27 H 3.276540 3.321358 3.075877 5.197827 3.215486 28 H 1.088274 5.092725 5.818484 6.810948 4.737676 29 H 1.088022 3.955474 5.090246 5.525410 3.265663 30 H 1.085142 4.808916 5.978214 6.214821 4.651096 31 H 6.184852 2.455810 1.087811 2.964413 3.492785 32 H 5.017511 2.529343 1.081598 3.949883 3.252996 33 H 5.530166 2.504852 1.088820 3.389195 4.053565 34 H 6.670497 2.472055 2.914585 1.087378 3.548564 35 H 6.164629 2.530067 3.492157 1.088124 3.984893 36 H 6.102112 2.547166 3.909993 1.087503 3.119803 37 H 3.967126 2.504662 4.077019 3.323651 1.088572 38 H 3.428170 2.511422 3.384328 4.047990 1.086331 39 H 5.024902 2.474377 3.323967 3.246525 1.088189 40 H 6.201356 7.438636 9.186302 7.532782 7.483960 41 H 6.961978 7.147527 8.931778 6.799623 7.327953 42 H 6.884436 7.513652 9.147234 7.358433 7.975374 16 17 18 19 20 16 C 0.000000 17 H 4.555242 0.000000 18 H 2.618880 2.417475 0.000000 19 H 2.588064 4.842215 4.114708 0.000000 20 H 4.540642 4.271034 4.840107 2.425170 0.000000 21 H 6.143558 3.375877 5.158948 4.882756 2.907541 22 H 8.009334 6.743202 8.045334 5.735120 3.514223 23 H 6.532956 5.817044 6.795000 4.197494 2.036097 24 H 7.757513 6.059212 7.530204 5.655239 3.312414 25 H 9.102969 6.616926 8.428584 7.336921 5.081438 26 H 9.133448 6.089445 8.159930 7.510846 5.139591 27 H 8.788050 5.588447 7.642179 7.453168 5.307736 28 H 7.205385 5.889134 7.023703 5.510655 3.865408 29 H 6.344452 4.462842 5.689397 5.207434 3.797160 30 H 5.469414 4.793264 5.520458 3.825454 2.549384 31 H 9.300888 4.978562 7.385960 8.640248 6.748484 32 H 9.261084 5.314349 7.676411 8.215280 6.084416 33 H 8.788642 4.970416 7.267040 7.731530 5.641862 34 H 7.912970 3.478856 5.666538 7.893377 6.585406 35 H 6.512256 2.519530 4.493932 6.460428 5.352457 36 H 6.483727 2.054908 4.079756 6.833941 5.947387 37 H 6.425280 2.748015 4.554678 6.336840 5.258310 38 H 7.643513 4.079112 6.065233 7.009328 5.420297 39 H 8.045201 3.883112 5.992251 7.867116 6.478864 40 H 1.079287 5.160700 3.318518 2.679920 4.764201 41 H 1.077640 4.521482 2.228671 3.624638 5.381878 42 H 1.079148 5.205843 3.383597 2.569606 4.701967 21 22 23 24 25 21 H 0.000000 22 H 4.074759 0.000000 23 H 3.296912 1.744992 0.000000 24 H 2.890125 1.748614 1.751040 0.000000 25 H 4.532014 2.828626 4.116448 3.491053 0.000000 26 H 3.625951 3.325678 4.240057 3.038911 1.747868 27 H 4.106925 4.112414 4.917904 4.243154 1.746619 28 H 4.825188 3.205677 3.717438 4.334614 2.831057 29 H 4.302680 4.335069 4.388586 4.908576 3.563110 30 H 4.207752 3.633392 3.263313 4.349211 4.106430 31 H 4.065965 6.725831 6.833349 5.755064 5.322480 32 H 3.777907 5.384412 5.835937 4.722893 3.639268 33 H 2.883056 5.350966 5.418978 4.168356 4.505054 34 H 4.098701 7.780354 7.337941 6.689643 6.920630 35 H 3.077278 7.101921 6.313820 5.902538 6.886792 36 H 4.099670 7.793317 7.131368 6.901757 7.134139 37 H 4.341827 6.587291 6.327111 6.387744 5.401350 38 H 4.320498 5.727868 5.927867 5.712743 3.958000 39 H 4.875290 7.172875 7.191196 6.834227 5.461648 40 H 6.693107 8.087182 6.703715 8.067116 9.165355 41 H 6.615256 8.846874 7.403666 8.509903 9.734285 42 H 6.390064 8.180760 6.587633 7.838988 9.557120 26 27 28 29 30 26 H 0.000000 27 H 1.759228 0.000000 28 H 4.111360 3.388321 0.000000 29 H 4.328957 3.203008 1.749498 0.000000 30 H 4.897452 4.326983 1.748403 1.754303 0.000000 31 H 3.903227 3.929253 6.799804 5.945641 6.939805 32 H 2.301347 2.312450 5.438275 4.889553 5.911489 33 H 2.878170 3.590135 6.118918 5.601931 6.215605 34 H 5.702844 5.510582 7.555483 6.308703 7.127736 35 H 5.750434 5.773916 7.149965 5.990147 6.393946 36 H 6.253464 5.764798 7.090405 5.627123 6.368694 37 H 5.238971 4.028954 4.799859 3.126633 4.411661 38 H 3.920729 2.443781 3.983660 2.664206 4.246624 39 H 5.000291 3.785464 5.692046 4.245373 5.713015 40 H 9.397456 8.940462 7.004682 6.230016 5.282335 41 H 9.679202 9.248214 7.906538 6.861623 6.208208 42 H 9.523027 9.358631 7.759830 7.059652 6.017320 31 32 33 34 35 31 H 0.000000 32 H 1.744913 0.000000 33 H 1.747863 1.754462 0.000000 34 H 2.492134 3.878523 3.332460 0.000000 35 H 3.557266 4.518707 3.555498 1.746395 0.000000 36 H 3.827257 4.760791 4.421920 1.738598 1.762056 37 H 4.438123 4.293316 4.915913 3.975433 4.144975 38 H 3.905877 3.166115 4.288342 4.483158 4.883941 39 H 3.354844 3.428563 4.359589 3.410093 4.285908 40 H 9.850519 9.661419 9.345753 8.606393 7.297572 41 H 9.438640 9.565811 9.096714 7.818103 6.485146 42 H 9.782739 9.759523 9.127581 8.404472 6.876870 36 37 38 39 40 36 H 0.000000 37 H 3.043751 0.000000 38 H 4.183348 1.753467 0.000000 39 H 3.191207 1.751242 1.750312 0.000000 40 H 7.143154 6.647827 7.796650 8.345671 0.000000 41 H 6.288908 6.477372 7.871398 8.055218 1.764306 42 H 7.087170 7.266883 8.408683 8.832321 1.774783 41 42 41 H 0.000000 42 H 1.762706 0.000000 Interatomic angles: C1-C2-N3=121.5685 C2-N3-C4=119.2724 N3-C4-C5=121.3535 C2-C1-C6=121.2638 C1-C6-C7=123.5554 C6-C7-Si8=110.127 C7-Si8-C9=109.5171 C7-Si8-C10=114.8512 C9-Si8-C10=105.0432 C7-Si8-C11=109.059 C9-Si8-C11=111.439 C10-Si8-C11=106.898 C6-C7-Si12=116.7468 Si8-C7-Si12=112.3324 C7-Si12-C13=109.3693 C7-Si12-C14=111.3884 C13-Si12-C14=104.7494 C7-Si12-C15=109.8268 C13-Si12-C15=112.3308 C14-Si12-C15=109.1039 C2-N3-C16=121.1791 C4-N3-C16=119.5481 C2-C1-H17=117.5719 C6-C1-H17=121.1626 C1-C2-H18=121.4412 N3-C2-H18=116.9874 N3-C4-H19=116.7003 C5-C4-H19=121.9445 C4-C5-H20=117.8903 C6-C7-H21=105.426 Si8-C7-H21=104.931 Si12-C7-H21=106.2653 Si8-C9-H22=108.8752 Si8-C9-H23=116.1653 H22-C9-H23=106.746 Si8-C9-H24=110.5022 H22-C9-H24=106.8448 H23-C9-H24=107.2682 Si8-C10-H25=106.7733 Si8-C10-H26=112.9363 H25-C10-H26=106.9925 Si8-C10-H27=114.398 H25-C10-H27=106.9294 H26-C10-H27=108.3778 Si8-C11-H28=108.8972 Si8-C11-H29=111.3909 H28-C11-H29=107.006 Si8-C11-H30=114.4403 H28-C11-H30=107.114 H29-C11-H30=107.6577 Si12-C13-H31=108.4214 Si12-C13-H32=114.2702 H31-C13-H32=107.0902 Si12-C13-H33=111.9905 H31-C13-H33=106.8375 H32-C13-H33=107.87 Si12-C14-H34=108.4775 Si12-C14-H35=112.7324 H34-C14-H35=106.7881 Si12-C14-H36=114.0768 H34-C14-H36=106.1456 H35-C14-H36=108.1738 Si12-C15-H37=112.1243 Si12-C15-H38=112.7602 H37-C15-H38=107.4578 Si12-C15-H39=109.8862 H37-C15-H39=107.1274 H38-C15-H39=107.2048 N3-C16-H40=109.0027 N3-C16-H41=108.8057 H40-C16-H41=109.7646 N3-C16-H42=108.9851 H40-C16-H42=110.6223 H41-C16-H42=109.6274 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.611355 1.220654 0.034240 2 6 0 2.969671 1.212236 0.195204 3 7 0 3.690875 0.099566 0.008268 4 6 0 3.066252 -1.036594 -0.356117 5 6 0 1.716264 -1.080179 -0.523457 6 6 0 0.913410 0.057180 -0.309013 7 6 0 -0.588642 0.027369 -0.604360 8 14 0 -1.373446 -1.653871 0.048153 9 6 0 -1.171301 -2.997439 -1.266606 10 6 0 -3.220652 -1.582315 0.392878 11 6 0 -0.532093 -2.139616 1.665648 12 14 0 -1.617381 1.582017 -0.060225 13 6 0 -3.339874 1.488699 -0.819344 14 6 0 -0.868642 3.186839 -0.754222 15 6 0 -1.668543 1.688170 1.818797 16 6 0 5.175079 0.098968 0.191796 17 1 0 1.103575 2.141776 0.186913 18 1 0 3.504430 2.096990 0.466334 19 1 0 3.683969 -1.895284 -0.513631 20 1 0 1.282180 -2.002054 -0.832156 21 1 0 -0.670043 -0.027894 -1.695469 22 1 0 -1.672885 -3.901664 -0.926136 23 1 0 -0.151494 -3.278542 -1.511016 24 1 0 -1.655489 -2.698525 -2.194917 25 1 0 -3.510390 -2.566412 0.759629 26 1 0 -3.809823 -1.389690 -0.497632 27 1 0 -3.506806 -0.864885 1.153926 28 1 0 -1.047396 -3.000995 2.086159 29 1 0 -0.595314 -1.340577 2.401400 30 1 0 0.513528 -2.411376 1.563880 31 1 0 -3.749050 2.495442 -0.868088 32 1 0 -4.041458 0.887315 -0.257231 33 1 0 -3.315874 1.108288 -1.839266 34 1 0 -1.678606 3.878546 -0.973058 35 1 0 -0.328631 3.030371 -1.685843 36 1 0 -0.208154 3.703839 -0.062030 37 1 0 -0.673982 1.781464 2.251387 38 1 0 -2.142990 0.824351 2.275779 39 1 0 -2.234668 2.565718 2.124685 40 1 0 5.427087 -0.551507 1.015346 41 1 0 5.498685 1.103708 0.408786 42 1 0 5.641344 -0.243234 -0.719277 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5667579 0.3057304 0.2296433 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1423.5118399416 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -1133.65829881 A.U. after 7 cycles Convg = 0.9706D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000527924 -0.008098578 -0.000572016 2 6 -0.000001811 -0.000006723 -0.000000177 3 7 0.000017051 -0.000000437 -0.000000451 4 6 -0.000003180 0.000000969 -0.000001171 5 6 0.000000971 0.000001858 0.000005540 6 6 0.000206598 0.015227479 0.001044934 7 6 0.001369486 -0.012417612 -0.000830200 8 14 -0.000004763 -0.000045637 0.000057693 9 6 -0.000009581 0.000007228 -0.000008109 10 6 -0.000000100 0.000014217 -0.000000365 11 6 0.000014515 -0.000002848 0.000003395 12 14 -0.001041384 0.005334553 0.000308827 13 6 -0.000008630 -0.000001765 0.000004556 14 6 -0.000001372 0.000005710 -0.000008839 15 6 -0.000009924 0.000003985 -0.000010663 16 6 -0.000009059 0.000003096 0.000000245 17 1 0.000000527 -0.000007398 -0.000001038 18 1 -0.000000667 0.000001337 0.000002504 19 1 -0.000000792 -0.000002262 -0.000001577 20 1 -0.000003734 -0.000004206 0.000006736 21 1 0.000024159 -0.000001386 -0.000001945 22 1 -0.000000992 0.000003715 -0.000006418 23 1 0.000007152 -0.000009206 0.000001732 24 1 -0.000008626 0.000009178 0.000011521 25 1 0.000004598 0.000004983 -0.000000869 26 1 -0.000006863 -0.000000636 -0.000002873 27 1 0.000004856 -0.000005109 0.000003079 28 1 -0.000004946 -0.000001017 -0.000005900 29 1 -0.000000296 0.000002046 0.000002902 30 1 0.000008973 -0.000010542 -0.000011042 31 1 -0.000002249 0.000003048 -0.000000197 32 1 -0.000001167 -0.000008245 -0.000002332 33 1 0.000000017 -0.000006472 0.000002586 34 1 -0.000003481 -0.000000909 -0.000000093 35 1 -0.000000204 0.000000999 -0.000004244 36 1 0.000000035 0.000002271 -0.000000965 37 1 0.000008053 -0.000000644 0.000004756 38 1 -0.000007799 0.000007679 0.000003495 39 1 -0.000005642 -0.000001882 0.000007107 40 1 -0.000000439 0.000000976 -0.000000601 41 1 -0.000002477 0.000000072 0.000001418 42 1 0.000001111 -0.000001885 -0.000000946 ------------------------------------------------------------------- Cartesian Forces: Max 0.015227479 RMS 0.001963177 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000012( 1) 3 N 2 0.000004( 2) 1 0.000062( 42) 4 C 3 -0.000011( 3) 2 0.000014( 43) 1 -0.000020( 82) 0 5 C 4 -0.000012( 4) 3 0.000003( 44) 2 -0.000005( 83) 0 6 C 1 0.000014( 5) 2 0.000069( 45) 3 -0.000014( 84) 0 7 C 6 0.000013( 6) 1 -0.000050( 46) 2 -0.000006( 85) 0 8 Si 7 0.000006( 7) 6 0.000016( 47) 1 -0.000045( 86) 0 9 C 8 -0.000005( 8) 7 -0.000056( 48) 6 -0.000002( 87) 0 10 C 8 -0.000003( 9) 7 -0.000011( 49) 6 0.000015( 88) 0 11 C 8 0.000006( 10) 7 0.000104( 50) 6 0.000001( 89) 0 12 Si 7 0.000010( 11) 6 -0.000024( 51) 1 0.017949( 90) 0 13 C 12 -0.000010( 12) 7 0.000046( 52) 6 0.000038( 91) 0 14 C 12 0.000004( 13) 7 0.000033( 53) 6 0.000054( 92) 0 15 C 12 -0.000004( 14) 7 0.000025( 54) 6 0.000042( 93) 0 16 C 3 0.000000( 15) 2 -0.000028( 55) 1 -0.000007( 94) 0 17 H 1 0.000000( 16) 2 0.000002( 56) 3 -0.000013( 95) 0 18 H 2 0.000002( 17) 1 0.000004( 57) 6 -0.000002( 96) 0 19 H 4 -0.000002( 18) 3 0.000002( 58) 2 0.000004( 97) 0 20 H 5 -0.000006( 19) 4 -0.000009( 59) 3 0.000007( 98) 0 21 H 7 0.000006( 20) 6 0.000003( 60) 1 0.000047( 99) 0 22 H 9 0.000000( 21) 8 0.000002( 61) 7 0.000014( 100) 0 23 H 9 0.000001( 22) 8 0.000002( 62) 7 0.000021( 101) 0 24 H 9 0.000002( 23) 8 -0.000007( 63) 7 0.000032( 102) 0 25 H 10 0.000001( 24) 8 -0.000003( 64) 7 -0.000013( 103) 0 26 H 10 0.000001( 25) 8 0.000007( 65) 7 -0.000012( 104) 0 27 H 10 -0.000002( 26) 8 -0.000003( 66) 7 -0.000014( 105) 0 28 H 11 0.000000( 27) 8 -0.000006( 67) 7 -0.000014( 106) 0 29 H 11 -0.000001( 28) 8 0.000000( 68) 7 -0.000007( 107) 0 30 H 11 -0.000009( 29) 8 0.000016( 69) 7 -0.000024( 108) 0 31 H 13 0.000003( 30) 12 0.000000( 70) 7 0.000005( 109) 0 32 H 13 0.000007( 31) 12 -0.000007( 71) 7 0.000008( 110) 0 33 H 13 -0.000006( 32) 12 -0.000005( 72) 7 0.000007( 111) 0 34 H 14 0.000002( 33) 12 0.000003( 73) 7 0.000005( 112) 0 35 H 14 -0.000001( 34) 12 -0.000001( 74) 7 0.000008( 113) 0 36 H 14 -0.000002( 35) 12 0.000004( 75) 7 0.000000( 114) 0 37 H 15 0.000003( 36) 12 -0.000006( 76) 7 -0.000016( 115) 0 38 H 15 -0.000011( 37) 12 -0.000001( 77) 7 -0.000002( 116) 0 39 H 15 0.000002( 38) 12 0.000008( 78) 7 -0.000016( 117) 0 40 H 16 -0.000001( 39) 3 0.000000( 79) 2 0.000000( 118) 0 41 H 16 0.000003( 40) 3 0.000001( 80) 2 0.000000( 119) 0 42 H 16 -0.000001( 41) 3 -0.000001( 81) 2 -0.000004( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.017949152 RMS 0.001638649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 88 out of a maximum of 130 on scan point 19 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 62 63 65 64 66 67 68 69 70 71 72 73 74 75 77 76 79 78 80 81 83 82 85 84 86 87 88 Trust test= 1.54D+00 RLast= 3.48D-02 DXMaxT set to 5.00D-02 Eigenvalues --- 0.00031 0.00060 0.00303 0.00425 0.00606 Eigenvalues --- 0.00748 0.01570 0.03154 0.03650 0.04194 Eigenvalues --- 0.05740 0.07510 0.07829 0.07928 0.08044 Eigenvalues --- 0.08240 0.08280 0.08373 0.08452 0.08970 Eigenvalues --- 0.09035 0.09354 0.09641 0.09681 0.10067 Eigenvalues --- 0.10624 0.11841 0.13181 0.14108 0.15915 Eigenvalues --- 0.17183 0.17805 0.18318 0.18515 0.18754 Eigenvalues --- 0.18956 0.19592 0.19833 0.20035 0.20196 Eigenvalues --- 0.20672 0.21775 0.22058 0.22701 0.23265 Eigenvalues --- 0.23635 0.24510 0.26907 0.28436 0.29508 Eigenvalues --- 0.30035 0.30211 0.30373 0.30751 0.31229 Eigenvalues --- 0.31721 0.31764 0.31997 0.32510 0.32704 Eigenvalues --- 0.33140 0.33333 0.33393 0.33728 0.33943 Eigenvalues --- 0.34154 0.34267 0.34740 0.35117 0.35183 Eigenvalues --- 0.35668 0.36405 0.36621 0.37442 0.37622 Eigenvalues --- 0.38186 0.38388 0.38414 0.38427 0.38466 Eigenvalues --- 0.38500 0.38528 0.38554 0.38627 0.38641 Eigenvalues --- 0.38694 0.38857 0.39139 0.39289 0.39395 Eigenvalues --- 0.39566 0.40018 0.40229 0.40625 0.40824 Eigenvalues --- 0.41176 0.41256 0.41309 0.41342 0.41612 Eigenvalues --- 0.43232 0.44701 0.46674 0.47276 0.49134 Eigenvalues --- 0.51322 0.51790 0.54031 0.56290 0.58057 Eigenvalues --- 0.61626 0.68757 0.74390 0.79322 0.84002 Eigenvalues --- 1.16591 2.15576 3.50423 24.157731000.00000 RFO step: Lambda=-2.44568708D-07. Quartic linear search produced a step of 0.21339. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.58485 0.00001 0.00000 0.00000 -0.00001 2.58485 r2 2.53048 0.00000 0.00001 0.00001 0.00001 2.53049 r3 2.54503 -0.00001 0.00000 -0.00001 -0.00002 2.54501 r4 2.57195 -0.00001 0.00000 0.00001 0.00001 2.57196 r5 2.64469 0.00001 0.00001 0.00001 0.00002 2.64470 r6 2.89337 0.00001 0.00001 0.00002 0.00003 2.89340 r7 3.71669 0.00001 0.00001 0.00002 0.00003 3.71672 r8 3.57285 0.00000 -0.00001 0.00003 0.00002 3.57286 r9 3.55355 0.00000 0.00000 -0.00002 -0.00002 3.55353 r10 3.56558 0.00001 0.00000 0.00000 0.00000 3.56558 r11 3.66982 0.00001 0.00000 -0.00004 -0.00005 3.66978 r12 3.56150 -0.00001 -0.00003 -0.00001 -0.00004 3.56145 r13 3.59430 0.00000 0.00001 0.00003 0.00004 3.59434 r14 3.55781 0.00000 0.00000 -0.00001 -0.00001 3.55780 r15 2.82610 0.00000 0.00000 0.00000 0.00000 2.82610 r16 2.00846 0.00000 0.00000 -0.00001 0.00000 2.00846 r17 2.01968 0.00000 0.00000 0.00000 0.00000 2.01968 r18 2.02098 0.00000 0.00000 0.00000 0.00000 2.02097 r19 2.01198 -0.00001 0.00000 0.00001 0.00001 2.01200 r20 2.07026 0.00001 0.00000 -0.00001 -0.00001 2.07025 r21 2.05722 0.00000 0.00000 -0.00001 -0.00001 2.05722 r22 2.05169 0.00000 0.00000 0.00002 0.00002 2.05171 r23 2.05759 0.00000 0.00000 0.00000 0.00000 2.05759 r24 2.05876 0.00000 0.00000 0.00001 0.00001 2.05877 r25 2.05036 0.00000 0.00000 0.00000 0.00000 2.05036 r26 2.04910 0.00000 0.00001 -0.00001 0.00000 2.04910 r27 2.05654 0.00000 0.00000 0.00000 0.00001 2.05655 r28 2.05606 0.00000 0.00000 -0.00001 -0.00001 2.05606 r29 2.05062 -0.00001 0.00000 -0.00001 -0.00001 2.05061 r30 2.05566 0.00000 0.00001 0.00001 0.00001 2.05568 r31 2.04392 0.00001 -0.00002 0.00002 0.00000 2.04393 r32 2.05757 -0.00001 0.00001 -0.00002 -0.00001 2.05756 r33 2.05485 0.00000 0.00000 0.00000 0.00000 2.05484 r34 2.05626 0.00000 0.00000 0.00000 0.00000 2.05625 r35 2.05508 0.00000 0.00000 0.00000 0.00001 2.05509 r36 2.05710 0.00000 0.00000 0.00000 0.00000 2.05710 r37 2.05287 -0.00001 0.00001 0.00001 0.00001 2.05288 r38 2.05638 0.00000 0.00000 0.00000 0.00000 2.05638 r39 2.03956 0.00000 0.00001 -0.00001 0.00000 2.03956 r40 2.03644 0.00000 0.00000 0.00000 0.00001 2.03645 r41 2.03929 0.00000 -0.00001 0.00001 -0.00001 2.03929 a1 2.12177 0.00006 0.00000 0.00001 0.00001 2.12178 a2 2.08170 0.00001 0.00000 0.00000 0.00000 2.08170 a3 2.11802 0.00000 0.00000 -0.00001 -0.00001 2.11801 a4 2.11645 0.00007 0.00000 0.00000 0.00000 2.11645 a5 2.15645 -0.00005 0.00000 0.00007 0.00007 2.15652 a6 1.92208 0.00002 -0.00004 0.00009 0.00004 1.92212 a7 1.91143 -0.00006 -0.00004 -0.00015 -0.00019 1.91124 a8 2.00453 -0.00001 0.00002 -0.00007 -0.00005 2.00448 a9 1.90344 0.00010 0.00006 0.00016 0.00022 1.90366 a10 2.03762 -0.00002 -0.00011 0.00001 -0.00009 2.03752 a11 1.90885 0.00005 0.00013 0.00018 0.00030 1.90916 a12 1.94409 0.00003 -0.00010 0.00001 -0.00010 1.94399 a13 1.91684 0.00002 -0.00005 -0.00005 -0.00009 1.91675 a14 2.11497 -0.00003 -0.00002 -0.00005 -0.00007 2.11490 a15 2.05202 0.00000 -0.00001 0.00000 -0.00001 2.05201 a16 2.11955 0.00000 0.00000 0.00000 0.00001 2.11955 a17 2.03680 0.00000 0.00001 0.00001 0.00001 2.03682 a18 2.05757 -0.00001 0.00000 -0.00001 -0.00001 2.05756 a19 1.84003 0.00000 0.00002 0.00004 0.00006 1.84009 a20 1.90023 0.00000 0.00001 0.00006 0.00007 1.90030 a21 2.02747 0.00000 0.00000 -0.00014 -0.00014 2.02732 a22 1.92863 -0.00001 -0.00001 0.00007 0.00005 1.92868 a23 1.86355 0.00000 0.00001 -0.00006 -0.00005 1.86350 a24 1.97111 0.00001 0.00002 0.00004 0.00006 1.97117 a25 1.99662 0.00000 -0.00004 0.00003 -0.00001 1.99661 a26 1.90062 -0.00001 -0.00002 -0.00008 -0.00010 1.90052 a27 1.94414 0.00000 -0.00003 0.00003 0.00000 1.94414 a28 1.99736 0.00002 0.00005 0.00005 0.00009 1.99745 a29 1.89231 0.00000 -0.00005 -0.00005 -0.00010 1.89221 a30 1.99439 -0.00001 0.00007 0.00004 0.00011 1.99450 a31 1.95460 0.00000 -0.00003 -0.00002 -0.00005 1.95456 a32 1.89329 0.00000 0.00001 0.00004 0.00005 1.89334 a33 1.96755 0.00000 0.00000 -0.00006 -0.00006 1.96749 a34 1.99102 0.00000 0.00000 0.00002 0.00001 1.99103 a35 1.95694 -0.00001 0.00004 -0.00003 0.00000 1.95694 a36 1.96804 0.00000 -0.00004 -0.00003 -0.00008 1.96796 a37 1.91788 0.00001 0.00001 0.00007 0.00008 1.91795 a38 1.90246 0.00000 0.00002 -0.00001 0.00000 1.90246 a39 1.89902 0.00000 0.00000 0.00000 0.00001 1.89902 a40 1.90215 0.00000 -0.00002 0.00001 -0.00001 1.90214 d1 0.00833 -0.00002 -0.00001 0.00000 -0.00001 0.00832 d2 -0.01299 0.00000 0.00002 -0.00002 0.00000 -0.01299 d3 0.02137 -0.00001 0.00000 0.00007 0.00007 0.02144 d4 3.22421 -0.00001 0.00003 0.00008 0.00011 3.22432 d6 4.79369 0.00000 -0.00017 0.00009 -0.00008 4.79361 d7 2.73628 0.00001 -0.00018 0.00016 -0.00002 2.73626 d8 0.64314 0.00000 -0.00014 0.00008 -0.00005 0.64309 d10 2.94366 0.00004 0.00026 0.00026 0.00051 2.94417 d11 0.93112 0.00005 0.00026 0.00034 0.00061 0.93172 d12 5.10267 0.00004 0.00030 0.00019 0.00050 5.10317 d13 3.14576 -0.00001 0.00037 -0.00034 0.00003 3.14580 d14 3.15469 -0.00001 0.00004 -0.00012 -0.00008 3.15461 d15 3.15183 0.00000 -0.00002 0.00005 0.00003 3.15186 d16 3.12039 0.00000 0.00001 -0.00002 -0.00001 3.12038 d17 3.11965 0.00001 -0.00003 0.00000 -0.00003 3.11962 d18 8.07517 0.00005 0.00005 0.00006 0.00011 8.07528 d19 3.21367 0.00001 -0.00022 0.00159 0.00137 3.21504 d20 1.11089 0.00002 -0.00025 0.00166 0.00141 1.11230 d21 5.25662 0.00003 -0.00022 0.00168 0.00146 5.25807 d22 3.15822 -0.00001 -0.00011 0.00020 0.00009 3.15831 d23 1.11058 -0.00001 -0.00013 0.00022 0.00009 1.11067 d24 5.21907 -0.00001 -0.00013 0.00016 0.00003 5.21909 d25 3.02314 -0.00001 0.00025 0.00001 0.00026 3.02340 d26 0.96747 -0.00001 0.00029 0.00006 0.00034 0.96782 d27 5.11434 -0.00002 0.00027 0.00000 0.00026 5.11461 d28 3.54622 0.00001 -0.00086 0.00053 -0.00033 3.54588 d29 1.46338 0.00001 -0.00087 0.00052 -0.00035 1.46303 d30 5.59925 0.00001 -0.00092 0.00047 -0.00045 5.59881 d31 2.54761 0.00001 -0.00036 -0.00028 -0.00065 2.54696 d32 0.48731 0.00001 -0.00038 -0.00027 -0.00065 0.48666 d33 4.60820 0.00000 -0.00035 -0.00024 -0.00058 4.60762 d34 1.05243 -0.00002 -0.00040 -0.00170 -0.00210 1.05033 d35 -1.06728 0.00000 -0.00038 -0.00163 -0.00201 -1.06929 d36 3.12973 -0.00002 -0.00036 -0.00164 -0.00200 3.12773 d37 -4.26295 0.00000 -0.00408 0.00250 -0.00158 -4.26452 d38 -0.06850 0.00000 -0.00419 0.00257 -0.00162 -0.07012 d39 -2.15415 0.00000 -0.00409 0.00248 -0.00161 -2.15576 d5 10.04203 -0.00005 -0.00001 0.00018 0.00017 10.04221 d9 6.02139 0.01795 0.00000 0.00000 0.00000 6.02139 Item Value Threshold Converged? Maximum Force 0.000104 0.002500 YES RMS Force 0.000020 0.001667 YES Maximum Displacement 0.002102 0.010000 YES RMS Displacement 0.000494 0.006667 YES Predicted change in Energy=-1.217277D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! r1 1.3678 -DE/DX = 0.0 ! ! r2 1.3391 -DE/DX = 0.0 ! ! r3 1.3468 -DE/DX = 0.0 ! ! r4 1.361 -DE/DX = 0.0 ! ! r5 1.3995 -DE/DX = 0.0 ! ! r6 1.5311 -DE/DX = 0.0 ! ! r7 1.9668 -DE/DX = 0.0 ! ! r8 1.8907 -DE/DX = 0.0 ! ! r9 1.8805 -DE/DX = 0.0 ! ! r10 1.8868 -DE/DX = 0.0 ! ! r11 1.942 -DE/DX = 0.0 ! ! r12 1.8847 -DE/DX = 0.0 ! ! r13 1.902 -DE/DX = 0.0 ! ! r14 1.8827 -DE/DX = 0.0 ! ! r15 1.4955 -DE/DX = 0.0 ! ! r16 1.0628 -DE/DX = 0.0 ! ! r17 1.0688 -DE/DX = 0.0 ! ! r18 1.0695 -DE/DX = 0.0 ! ! r19 1.0647 -DE/DX = 0.0 ! ! r20 1.0955 -DE/DX = 0.0 ! ! r21 1.0886 -DE/DX = 0.0 ! ! r22 1.0857 -DE/DX = 0.0 ! ! r23 1.0888 -DE/DX = 0.0 ! ! r24 1.0895 -DE/DX = 0.0 ! ! r25 1.085 -DE/DX = 0.0 ! ! r26 1.0843 -DE/DX = 0.0 ! ! r27 1.0883 -DE/DX = 0.0 ! ! r28 1.088 -DE/DX = 0.0 ! ! r29 1.0851 -DE/DX = 0.0 ! ! r30 1.0878 -DE/DX = 0.0 ! ! r31 1.0816 -DE/DX = 0.0 ! ! r32 1.0888 -DE/DX = 0.0 ! ! r33 1.0874 -DE/DX = 0.0 ! ! r34 1.0881 -DE/DX = 0.0 ! ! r35 1.0875 -DE/DX = 0.0 ! ! r36 1.0886 -DE/DX = 0.0 ! ! r37 1.0863 -DE/DX = 0.0 ! ! r38 1.0882 -DE/DX = 0.0 ! ! r39 1.0793 -DE/DX = 0.0 ! ! r40 1.0776 -DE/DX = 0.0 ! ! r41 1.0791 -DE/DX = 0.0 ! ! a1 121.5685 -DE/DX = 0.0001 ! ! a2 119.2724 -DE/DX = 0.0 ! ! a3 121.3535 -DE/DX = 0.0 ! ! a4 121.2638 -DE/DX = 0.0001 ! ! a5 123.5554 -DE/DX = -0.0001 ! ! a6 110.127 -DE/DX = 0.0 ! ! a7 109.5171 -DE/DX = -0.0001 ! ! a8 114.8512 -DE/DX = 0.0 ! ! a9 109.059 -DE/DX = 0.0001 ! ! a10 116.7468 -DE/DX = 0.0 ! ! a11 109.3693 -DE/DX = 0.0 ! ! a12 111.3884 -DE/DX = 0.0 ! ! a13 109.8268 -DE/DX = 0.0 ! ! a14 121.1791 -DE/DX = 0.0 ! ! a15 117.5719 -DE/DX = 0.0 ! ! a16 121.4412 -DE/DX = 0.0 ! ! a17 116.7003 -DE/DX = 0.0 ! ! a18 117.8903 -DE/DX = 0.0 ! ! a19 105.426 -DE/DX = 0.0 ! ! a20 108.8752 -DE/DX = 0.0 ! ! a21 116.1653 -DE/DX = 0.0 ! ! a22 110.5022 -DE/DX = 0.0 ! ! a23 106.7733 -DE/DX = 0.0 ! ! a24 112.9363 -DE/DX = 0.0 ! ! a25 114.398 -DE/DX = 0.0 ! ! a26 108.8972 -DE/DX = 0.0 ! ! a27 111.3909 -DE/DX = 0.0 ! ! a28 114.4403 -DE/DX = 0.0 ! ! a29 108.4214 -DE/DX = 0.0 ! ! a30 114.2702 -DE/DX = 0.0 ! ! a31 111.9905 -DE/DX = 0.0 ! ! a32 108.4775 -DE/DX = 0.0 ! ! a33 112.7324 -DE/DX = 0.0 ! ! a34 114.0768 -DE/DX = 0.0 ! ! a35 112.1243 -DE/DX = 0.0 ! ! a36 112.7602 -DE/DX = 0.0 ! ! a37 109.8862 -DE/DX = 0.0 ! ! a38 109.0027 -DE/DX = 0.0 ! ! a39 108.8057 -DE/DX = 0.0 ! ! a40 108.9851 -DE/DX = 0.0 ! ! d1 0.4771 -DE/DX = 0.0 ! ! d2 -0.744 -DE/DX = 0.0 ! ! d3 1.2245 -DE/DX = 0.0 ! ! d4 184.7337 -DE/DX = 0.0 ! ! d6 274.6583 -DE/DX = 0.0 ! ! d7 156.7775 -DE/DX = 0.0 ! ! d8 36.8491 -DE/DX = 0.0 ! ! d10 168.6592 -DE/DX = 0.0 ! ! d11 53.3491 -DE/DX = 0.0001 ! ! d12 292.3616 -DE/DX = 0.0 ! ! d13 180.2389 -DE/DX = 0.0 ! ! d14 180.7506 -DE/DX = 0.0 ! ! d15 180.5863 -DE/DX = 0.0 ! ! d16 178.7851 -DE/DX = 0.0 ! ! d17 178.7428 -DE/DX = 0.0 ! ! d18 462.6732 -DE/DX = 0.0 ! ! d19 184.1297 -DE/DX = 0.0 ! ! d20 63.6492 -DE/DX = 0.0 ! ! d21 301.1819 -DE/DX = 0.0 ! ! d22 180.9528 -DE/DX = 0.0 ! ! d23 63.6313 -DE/DX = 0.0 ! ! d24 299.0304 -DE/DX = 0.0 ! ! d25 173.2134 -DE/DX = 0.0 ! ! d26 55.4322 -DE/DX = 0.0 ! ! d27 293.0302 -DE/DX = 0.0 ! ! d28 203.1833 -DE/DX = 0.0 ! ! d29 83.8454 -DE/DX = 0.0 ! ! d30 320.8136 -DE/DX = 0.0 ! ! d31 145.9671 -DE/DX = 0.0 ! ! d32 27.9208 -DE/DX = 0.0 ! ! d33 264.0304 -DE/DX = 0.0 ! ! d34 60.3 -DE/DX = 0.0 ! ! d35 -61.1505 -DE/DX = 0.0 ! ! d36 179.3205 -DE/DX = 0.0 ! ! d37 -244.2488 -DE/DX = 0.0 ! ! d38 -3.9245 -DE/DX = 0.0 ! ! d39 -123.424 -DE/DX = 0.0 ! ! d5 575.3662 -DE/DX = 0.0 ! ! d9 345.0 -DE/DX = 0.0179 ! ------------------------------------------------------------------------ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.367845( 1) 3 3 N 2 1.339073( 2) 1 121.569( 42) 4 4 C 3 1.346770( 3) 2 119.272( 43) 1 0.477( 82) 0 5 5 C 4 1.361018( 4) 3 121.354( 44) 2 -0.744( 83) 0 6 6 C 1 1.399508( 5) 2 121.264( 45) 3 1.225( 84) 0 7 7 C 6 1.531104( 6) 1 123.555( 46) 2 184.734( 85) 0 8 8 Si 7 1.966789( 7) 6 110.127( 47) 1 575.366( 86) 0 9 9 C 8 1.890669( 8) 7 109.517( 48) 6 274.658( 87) 0 10 10 C 8 1.880459( 9) 7 114.851( 49) 6 156.777( 88) 0 11 11 C 8 1.886826( 10) 7 109.059( 50) 6 36.849( 89) 0 12 12 Si 7 1.941987( 11) 6 116.747( 51) 1 360.000( 90) 0 13 13 C 12 1.884663( 12) 7 109.369( 52) 6 168.659( 91) 0 14 14 C 12 1.902024( 13) 7 111.388( 53) 6 53.349( 92) 0 15 15 C 12 1.882714( 14) 7 109.827( 54) 6 292.362( 93) 0 16 16 C 3 1.495507( 15) 2 121.179( 55) 1 180.239( 94) 0 17 17 H 1 1.062833( 16) 2 117.572( 56) 3 180.751( 95) 0 18 18 H 2 1.068769( 17) 1 121.441( 57) 6 180.586( 96) 0 19 19 H 4 1.069455( 18) 3 116.700( 58) 2 178.785( 97) 0 20 20 H 5 1.064696( 19) 4 117.890( 59) 3 178.743( 98) 0 21 21 H 7 1.095536( 20) 6 105.426( 60) 1 462.673( 99) 0 22 22 H 9 1.088636( 21) 8 108.875( 61) 7 184.130(100) 0 23 23 H 9 1.085708( 22) 8 116.165( 62) 7 63.649(101) 0 24 24 H 9 1.088829( 23) 8 110.502( 63) 7 301.182(102) 0 25 25 H 10 1.089450( 24) 8 106.773( 64) 7 180.953(103) 0 26 26 H 10 1.085005( 25) 8 112.936( 65) 7 63.631(104) 0 27 27 H 10 1.084336( 26) 8 114.398( 66) 7 299.030(105) 0 28 28 H 11 1.088274( 27) 8 108.897( 67) 7 173.213(106) 0 29 29 H 11 1.088022( 28) 8 111.391( 68) 7 55.432(107) 0 30 30 H 11 1.085142( 29) 8 114.440( 69) 7 293.030(108) 0 31 31 H 13 1.087811( 30) 12 108.421( 70) 7 203.183(109) 0 32 32 H 13 1.081598( 31) 12 114.270( 71) 7 83.845(110) 0 33 33 H 13 1.088820( 32) 12 111.991( 72) 7 320.814(111) 0 34 34 H 14 1.087378( 33) 12 108.478( 73) 7 145.967(112) 0 35 35 H 14 1.088124( 34) 12 112.732( 74) 7 27.921(113) 0 36 36 H 14 1.087503( 35) 12 114.077( 75) 7 264.030(114) 0 37 37 H 15 1.088572( 36) 12 112.124( 76) 7 60.300(115) 0 38 38 H 15 1.086331( 37) 12 112.760( 77) 7 -61.150(116) 0 39 39 H 15 1.088189( 38) 12 109.886( 78) 7 179.320(117) 0 40 40 H 16 1.079287( 39) 3 109.003( 79) 2 -244.249(118) 0 41 41 H 16 1.077640( 40) 3 108.806( 80) 2 -3.925(119) 0 42 42 H 16 1.079148( 41) 3 108.985( 81) 2 -123.424(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.367845 3 7 0 1.140910 0.000000 2.068874 4 6 0 2.316983 0.009783 1.412715 5 6 0 2.369191 0.004567 0.052709 6 6 0 1.196008 -0.025565 -0.726316 7 6 0 1.261723 0.078351 -2.252475 8 14 0 2.723662 -1.040509 -2.944679 9 6 0 4.343819 -0.067488 -2.890392 10 6 0 2.532166 -1.569908 -4.738890 11 6 0 2.832049 -2.618447 -1.915857 12 14 0 -0.429799 0.253752 -3.190187 13 6 0 -0.102789 0.711389 -4.988960 14 6 0 -1.457771 1.698580 -2.502117 15 6 0 -1.419207 -1.339580 -3.025927 16 6 0 1.130750 -0.005336 3.564338 17 1 0 -0.942047 0.012342 -0.491945 18 1 0 -0.911792 0.010157 1.925340 19 1 0 3.201939 0.029640 2.012877 20 1 0 3.328129 0.033503 -0.409005 21 1 0 1.571291 1.108269 -2.461367 22 1 0 5.130824 -0.668348 -3.342851 23 1 0 4.697020 0.219679 -1.904721 24 1 0 4.262023 0.842742 -3.482286 25 1 0 3.395210 -2.190530 -4.977395 26 1 0 2.542393 -0.733495 -5.429934 27 1 0 1.649196 -2.167019 -4.937907 28 1 0 3.558227 -3.287942 -2.372785 29 1 0 1.880670 -3.146000 -1.896973 30 1 0 3.143055 -2.463663 -0.887824 31 1 0 -0.990333 1.198818 -5.386469 32 1 0 0.110660 -0.132680 -5.630709 33 1 0 0.717199 1.421059 -5.086518 34 1 0 -2.014990 2.146091 -3.321648 35 1 0 -0.841593 2.486540 -2.073798 36 1 0 -2.195944 1.403943 -1.759856 37 1 0 -1.639880 -1.579920 -1.987404 38 1 0 -0.910320 -2.196706 -3.457766 39 1 0 -2.372440 -1.238121 -3.540909 40 1 0 1.573716 -0.924750 3.915506 41 1 0 0.110543 0.061046 3.905041 42 1 0 1.688583 0.846299 3.922248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367845 0.000000 3 N 2.362608 1.339073 0.000000 4 C 2.713719 2.317439 1.346770 0.000000 5 C 2.369781 2.709736 2.360851 1.361018 0.000000 6 C 1.399508 2.411762 2.795850 2.415220 1.408597 7 C 2.582969 3.834684 4.323748 3.814695 2.558477 8 Si 4.143926 5.205656 5.359429 4.500598 3.194083 9 C 5.218015 6.083248 5.904024 4.757180 3.544882 10 C 5.597638 6.794755 7.123613 6.354838 5.046281 11 C 4.306655 5.065518 5.059081 4.272268 3.312053 12 Si 3.228995 4.585278 5.494474 5.365728 4.291015 13 C 5.040473 6.397313 7.201798 6.879607 5.659391 14 C 3.357210 4.470669 5.525602 5.694446 4.903310 15 C 3.600674 4.807687 5.857104 5.956630 5.063268 16 C 3.739402 2.470466 1.495507 2.457002 3.723623 17 H 1.062833 2.084808 3.301008 3.774787 3.355742 18 H 2.130352 1.068769 2.057739 3.269216 3.777780 19 H 3.782190 3.266398 2.062002 1.069455 2.129872 20 H 3.353334 3.772898 3.305289 2.083660 1.064696 21 H 3.123386 4.284867 4.683650 4.095270 2.859262 22 H 6.160089 6.997336 6.756691 5.567133 4.428235 23 H 5.073284 5.728869 5.337006 4.088277 3.049031 24 H 5.567887 6.511438 6.423935 5.332733 4.096528 25 H 6.410954 7.522496 7.715582 6.843789 5.583289 26 H 6.040361 7.294627 7.663831 6.886590 5.534809 27 H 5.639038 6.868648 7.351824 6.746466 5.490030 28 H 5.394595 6.120773 6.031776 5.171623 4.258808 29 H 4.127074 4.908490 5.115907 4.593841 3.737110 30 H 4.091047 4.586554 4.338236 3.477472 2.752387 31 H 5.606422 6.930994 7.846113 7.653825 6.503636 32 H 5.633359 7.000686 7.769337 7.382275 6.117274 33 H 5.329770 6.647751 7.307434 6.840398 5.580966 34 H 4.438382 5.536898 6.604782 6.763431 5.932406 35 H 3.345414 4.328518 5.222540 5.316644 4.581632 36 H 3.144887 4.071331 5.269233 5.689938 5.107259 37 H 3.022438 4.055003 5.165495 5.453873 4.769204 38 H 4.196468 5.379658 6.291010 6.245451 5.284338 39 H 4.438407 5.590822 6.733962 6.934432 6.077946 40 H 4.320062 3.134058 2.110103 2.773042 4.051866 41 H 3.907083 2.540337 2.106393 3.329069 4.465999 42 H 4.353339 3.176871 2.109778 2.718897 4.018093 6 7 8 9 10 6 C 0.000000 7 C 1.531104 0.000000 8 Si 2.878363 1.966789 0.000000 9 C 3.820170 3.150798 1.890669 0.000000 10 C 4.502340 3.242382 1.880459 2.992708 0.000000 11 C 3.288568 3.138783 1.886826 3.121307 3.026364 12 Si 2.965118 1.941987 3.417558 4.793799 3.807552 13 C 4.516649 3.122656 3.903467 4.978250 3.494258 14 C 3.628869 3.175391 5.018251 6.076858 5.621900 15 C 3.722122 3.129878 4.154444 5.903309 4.312846 16 C 4.291197 5.818889 6.780579 7.210493 8.564779 17 H 2.151196 2.821423 4.534515 5.805110 5.710535 18 H 3.387531 4.709878 6.167455 7.128727 7.666120 19 H 3.395583 4.686154 5.094245 5.035411 6.970904 20 H 2.156412 2.769554 2.819313 2.683115 4.685338 21 H 2.106376 1.095536 2.485718 3.041937 3.644588 22 H 4.768879 4.088573 2.468091 1.088636 3.084601 23 H 3.702144 3.455745 2.561978 1.085708 3.990204 24 H 4.213049 3.331446 2.490424 1.088829 3.223715 25 H 5.253117 4.138210 2.430115 3.124540 1.089450 26 H 4.943475 3.520718 2.510699 3.184019 1.085005 27 H 4.746442 3.521842 2.529122 3.982630 1.084336 28 H 4.351327 4.076805 2.464654 3.355056 3.098854 29 H 3.402398 3.302411 2.498283 4.065860 3.314363 30 H 3.124324 3.444346 2.536121 3.345709 4.000336 31 H 5.291146 4.018596 4.977014 6.023878 4.526941 32 H 5.024194 3.575184 3.855734 5.043137 2.953753 33 H 4.618804 3.182950 3.830494 4.493453 3.515798 34 H 4.665013 4.019393 5.722878 6.746878 6.041014 35 H 3.504025 3.202379 5.090142 5.837669 5.910984 36 H 3.823223 3.735682 5.619757 6.797920 6.330360 37 H 3.471112 3.352525 4.499759 6.237587 4.997673 38 H 4.075695 3.368439 3.847840 5.697496 3.726239 39 H 4.703833 4.074347 5.134666 6.848481 5.059684 40 H 4.743175 6.256800 6.956862 7.397879 8.731176 41 H 4.757647 6.264226 7.413534 8.007188 9.123695 42 H 4.755199 6.236919 7.196257 7.368673 9.031334 11 12 13 14 15 11 C 0.000000 12 Si 4.529139 0.000000 13 C 5.398615 1.884663 0.000000 14 C 6.114162 1.902024 2.999152 0.000000 15 C 4.576126 1.882714 3.129365 3.083225 0.000000 16 C 6.305181 6.937293 8.671460 6.812169 7.191250 17 H 4.815847 2.757025 4.627761 2.673979 2.911433 18 H 5.973332 5.143954 6.996696 4.769826 5.156966 19 H 4.752277 6.349143 7.772498 6.699509 6.972753 20 H 3.090232 4.680332 5.762527 5.482557 5.592033 21 H 3.971839 2.294720 3.057579 3.086316 3.905607 22 H 3.335201 5.638626 5.657213 7.051154 6.591957 23 H 3.396057 5.285627 5.726472 6.358103 6.410664 24 H 4.059354 4.737661 4.619406 5.865938 6.103045 25 H 3.142177 4.878455 4.545027 6.693549 5.264119 26 H 3.998210 3.850331 3.046167 5.521631 4.673421 27 H 3.276540 3.638252 3.370058 5.525321 3.708830 28 H 1.088274 5.395933 6.020138 7.074063 5.384938 29 H 1.088022 4.309173 5.326719 5.914502 3.927706 30 H 1.085142 5.044849 6.118478 6.410757 5.162294 31 H 6.420845 2.455810 1.087811 2.964413 3.492785 32 H 5.233080 2.529343 1.081598 3.949883 3.252996 33 H 5.553674 2.504852 1.088820 3.389195 4.053565 34 H 6.940522 2.472055 2.914585 1.087378 3.548564 35 H 6.291381 2.530067 3.492157 1.088124 3.984893 36 H 6.440859 2.547166 3.909993 1.087503 3.119803 37 H 4.591493 2.504662 4.077019 3.323651 1.088572 38 H 4.069481 2.511422 3.384328 4.047990 1.086331 39 H 5.624304 2.474377 3.323967 3.246525 1.088189 40 H 6.201356 7.476216 9.207450 7.566879 7.570546 41 H 6.961978 7.118382 8.920298 6.796529 7.234653 42 H 6.884436 7.444822 9.090481 7.204054 7.919189 16 17 18 19 20 16 C 0.000000 17 H 4.555242 0.000000 18 H 2.618880 2.417475 0.000000 19 H 2.588064 4.842215 4.114708 0.000000 20 H 4.540642 4.271034 4.840107 2.425170 0.000000 21 H 6.143558 3.375877 5.158948 4.882756 2.907541 22 H 8.009334 6.743202 8.045334 5.735120 3.514223 23 H 6.532956 5.817044 6.795000 4.197494 2.036097 24 H 7.757513 6.059212 7.530204 5.655239 3.312414 25 H 9.102969 6.616926 8.428584 7.336921 5.081438 26 H 9.133448 6.089445 8.159930 7.510846 5.139591 27 H 8.788050 5.588447 7.642179 7.453168 5.307736 28 H 7.205385 5.889134 7.023703 5.510655 3.865408 29 H 6.344452 4.462842 5.689397 5.207434 3.797160 30 H 5.469414 4.793264 5.520458 3.825454 2.549384 31 H 9.277172 5.036509 7.408213 8.584429 6.691951 32 H 9.252334 5.247487 7.626249 8.246621 6.135627 33 H 8.777411 5.084062 7.335558 7.649274 5.533661 34 H 7.870268 3.702879 5.771494 7.755828 6.441695 35 H 6.472106 2.938368 4.704307 6.251993 5.116200 36 H 6.434282 2.261948 4.143953 6.727507 5.849639 37 H 6.401370 2.293179 4.285793 6.483528 5.456701 38 H 7.634003 3.698242 5.817909 7.196889 5.677431 39 H 8.017271 3.592474 5.794098 7.970286 6.627393 40 H 1.079287 5.160700 3.318518 2.679920 4.764201 41 H 1.077640 4.521482 2.228671 3.624638 5.381878 42 H 1.079148 5.205843 3.383597 2.569606 4.701967 21 22 23 24 25 21 H 0.000000 22 H 4.074759 0.000000 23 H 3.296912 1.744992 0.000000 24 H 2.890125 1.748614 1.751040 0.000000 25 H 4.532014 2.828626 4.116448 3.491053 0.000000 26 H 3.625951 3.325678 4.240057 3.038911 1.747868 27 H 4.106925 4.112414 4.917904 4.243154 1.746619 28 H 4.825188 3.205677 3.717438 4.334614 2.831057 29 H 4.302680 4.335069 4.388586 4.908576 3.563110 30 H 4.207752 3.633392 3.263313 4.349211 4.106430 31 H 3.889259 6.717979 6.739974 5.598209 5.557698 32 H 3.703799 5.542859 5.919615 4.775038 3.930628 33 H 2.778261 5.185180 5.235086 3.933674 4.497469 34 H 3.831262 7.680115 7.125294 6.412910 7.128677 35 H 2.805681 6.872669 5.986942 5.543717 6.946679 36 H 3.843384 7.777004 6.995456 6.707238 7.384700 37 H 4.214572 6.964957 6.587996 6.552589 5.887701 38 H 4.251360 6.232536 6.300248 5.999331 4.565841 39 H 4.714231 7.527472 7.401321 6.953382 6.019665 40 H 6.693107 8.087182 6.703715 8.067116 9.165355 41 H 6.615256 8.846874 7.403666 8.509903 9.734285 42 H 6.390064 8.180760 6.587633 7.838988 9.557120 26 27 28 29 30 26 H 0.000000 27 H 1.759228 0.000000 28 H 4.111360 3.388321 0.000000 29 H 4.328957 3.203008 1.749498 0.000000 30 H 4.897452 4.326983 1.748403 1.754303 0.000000 31 H 4.026893 4.300835 7.064184 6.268705 7.122953 32 H 2.512890 2.643030 5.696970 5.114080 6.092935 33 H 2.844533 3.710122 6.132738 5.690772 6.213282 34 H 5.788490 5.885700 7.841543 6.723993 7.333400 35 H 5.751837 6.005228 7.265841 6.258393 6.464399 36 H 6.363171 6.134890 7.449829 6.110610 6.650091 37 H 5.482595 4.457373 5.485086 3.854225 4.986636 38 H 4.236940 2.956826 4.726086 3.335694 4.806840 39 H 5.289484 4.357524 6.382718 4.942820 6.241914 40 H 9.397456 8.940462 7.004682 6.230016 5.282335 41 H 9.679202 9.248214 7.906538 6.861623 6.208208 42 H 9.523027 9.358631 7.759830 7.059652 6.017320 31 32 33 34 35 31 H 0.000000 32 H 1.744913 0.000000 33 H 1.747863 1.754462 0.000000 34 H 2.492134 3.878523 3.332460 0.000000 35 H 3.557266 4.518707 3.555498 1.746395 0.000000 36 H 3.827257 4.760791 4.421920 1.738598 1.762056 37 H 4.438123 4.293316 4.915913 3.975433 4.144975 38 H 3.905877 3.166115 4.288342 4.483158 4.883941 39 H 3.354844 3.428563 4.359589 3.410093 4.285908 40 H 9.879809 9.690105 9.341996 8.642064 7.303586 41 H 9.425424 9.537718 9.114045 7.816031 6.521971 42 H 9.692939 9.731764 9.079196 8.238928 6.711538 36 37 38 39 40 36 H 0.000000 37 H 3.043751 0.000000 38 H 4.183348 1.753467 0.000000 39 H 3.191207 1.751242 1.750312 0.000000 40 H 7.200199 6.752836 7.883746 8.442066 0.000000 41 H 6.262133 6.362206 7.768560 7.955829 1.764306 42 H 6.905564 7.203415 8.395164 8.748453 1.774783 41 42 41 H 0.000000 42 H 1.762706 0.000000 Interatomic angles: C1-C2-N3=121.5685 C2-N3-C4=119.2724 N3-C4-C5=121.3535 C2-C1-C6=121.2638 C1-C6-C7=123.5554 C6-C7-Si8=110.127 C7-Si8-C9=109.5171 C7-Si8-C10=114.8512 C9-Si8-C10=105.0432 C7-Si8-C11=109.059 C9-Si8-C11=111.439 C10-Si8-C11=106.898 C6-C7-Si12=116.7468 Si8-C7-Si12=121.9301 C7-Si12-C13=109.3693 C7-Si12-C14=111.3884 C13-Si12-C14=104.7494 C7-Si12-C15=109.8268 C13-Si12-C15=112.3308 C14-Si12-C15=109.1039 C2-N3-C16=121.1791 C4-N3-C16=119.5481 C2-C1-H17=117.5719 C6-C1-H17=121.1626 C1-C2-H18=121.4412 N3-C2-H18=116.9874 N3-C4-H19=116.7003 C5-C4-H19=121.9445 C4-C5-H20=117.8903 C6-C7-H21=105.426 Si8-C7-H21=104.931 Si12-C7-H21= 93.9651 Si8-C9-H22=108.8752 Si8-C9-H23=116.1653 H22-C9-H23=106.746 Si8-C9-H24=110.5022 H22-C9-H24=106.8448 H23-C9-H24=107.2682 Si8-C10-H25=106.7733 Si8-C10-H26=112.9363 H25-C10-H26=106.9925 Si8-C10-H27=114.398 H25-C10-H27=106.9294 H26-C10-H27=108.3778 Si8-C11-H28=108.8972 Si8-C11-H29=111.3909 H28-C11-H29=107.006 Si8-C11-H30=114.4403 H28-C11-H30=107.114 H29-C11-H30=107.6577 Si12-C13-H31=108.4214 Si12-C13-H32=114.2702 H31-C13-H32=107.0902 Si12-C13-H33=111.9905 H31-C13-H33=106.8375 H32-C13-H33=107.87 Si12-C14-H34=108.4775 Si12-C14-H35=112.7324 H34-C14-H35=106.7881 Si12-C14-H36=114.0768 H34-C14-H36=106.1456 H35-C14-H36=108.1738 Si12-C15-H37=112.1243 Si12-C15-H38=112.7602 H37-C15-H38=107.4578 Si12-C15-H39=109.8862 H37-C15-H39=107.1274 H38-C15-H39=107.2048 N3-C16-H40=109.0027 N3-C16-H41=108.8057 H40-C16-H41=109.7646 N3-C16-H42=108.9851 H40-C16-H42=110.6223 H41-C16-H42=109.6274 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.574416 -1.173021 0.244953 2 6 0 -2.938882 -1.170761 0.341025 3 7 0 -3.663935 -0.098103 -0.000764 4 6 0 -3.036598 1.001976 -0.459093 5 6 0 -1.680784 1.050551 -0.567621 6 6 0 -0.875195 -0.042196 -0.192020 7 6 0 0.638797 -0.018694 -0.419083 8 14 0 1.370723 1.737455 0.079399 9 6 0 1.215259 2.924931 -1.383598 10 6 0 3.200044 1.736478 0.514957 11 6 0 0.446975 2.382925 1.592730 12 14 0 1.600709 -1.669101 -0.069521 13 6 0 3.357209 -1.522144 -0.736651 14 6 0 0.841423 -3.129652 -1.022396 15 6 0 1.565194 -2.050781 1.773757 16 6 0 -5.155119 -0.103340 0.112751 17 1 0 -1.063241 -2.062808 0.521709 18 1 0 -3.475090 -2.029648 0.683166 19 1 0 -3.656577 1.827264 -0.738845 20 1 0 -1.243785 1.940447 -0.955815 21 1 0 0.771664 -0.082051 -1.504685 22 1 0 1.688808 3.869686 -1.122220 23 1 0 0.204945 3.159639 -1.704442 24 1 0 1.746981 2.534496 -2.249843 25 1 0 3.459765 2.759788 0.783813 26 1 0 3.833504 1.457657 -0.320640 27 1 0 3.458228 1.111988 1.362977 28 1 0 0.930921 3.294121 1.938938 29 1 0 0.484713 1.670656 2.414338 30 1 0 -0.595836 2.623545 1.413341 31 1 0 3.741344 -2.523765 -0.917007 32 1 0 4.048709 -1.032829 -0.064154 33 1 0 3.388801 -0.995955 -1.689361 34 1 0 1.641737 -3.808032 -1.308209 35 1 0 0.347830 -2.820894 -1.941660 36 1 0 0.137263 -3.720490 -0.441249 37 1 0 0.550209 -2.173762 2.147482 38 1 0 2.041501 -1.279169 2.371974 39 1 0 2.093674 -2.981720 1.969244 40 1 0 -5.454252 0.629048 0.846908 41 1 0 -5.476365 -1.083717 0.424152 42 1 0 -5.581396 0.128635 -0.851113 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5358916 0.3084825 0.2271629 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1414.6298641927 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65590895 A.U. after 16 cycles Convg = 0.5617D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000368123 -0.007412736 -0.000594650 2 6 -0.000359285 0.000112977 -0.000154356 3 7 -0.000051318 -0.000053523 -0.000119342 4 6 0.000062313 -0.000283330 -0.000183923 5 6 0.000097841 -0.000940337 0.000083432 6 6 -0.000724794 0.016816944 -0.000062580 7 6 -0.002699197 0.002776080 -0.000459751 8 14 -0.006287245 -0.001961277 -0.004003607 9 6 -0.000530363 0.000522584 0.000615065 10 6 -0.000346199 0.001317316 0.000484902 11 6 0.000362101 0.000540250 0.000579329 12 14 -0.002452945 -0.010075619 -0.002196016 13 6 0.001433484 0.000591253 0.001444334 14 6 0.002727730 -0.001022738 0.002165558 15 6 -0.002527902 0.001352677 -0.001179532 16 6 -0.000029468 -0.000017042 0.000027689 17 1 -0.000944887 -0.000255059 -0.000529887 18 1 0.000001642 -0.000010828 -0.000031553 19 1 -0.000003039 0.000110705 -0.000021079 20 1 -0.000009416 0.000106821 0.000008144 21 1 0.012492248 0.001979323 0.005785870 22 1 -0.000247862 -0.000165361 -0.000008786 23 1 0.000128971 0.000072374 -0.000029718 24 1 0.000024760 -0.000006015 0.000022581 25 1 -0.000202547 -0.000094916 -0.000587173 26 1 -0.000496906 0.000383436 -0.000416147 27 1 -0.001851911 -0.000077649 0.000524605 28 1 -0.000026544 0.000102045 -0.000045528 29 1 -0.000508554 0.000213125 -0.000340576 30 1 0.000012353 -0.000223737 0.000085579 31 1 0.000101113 -0.000219875 -0.000097889 32 1 0.001285578 -0.002304612 -0.000073672 33 1 -0.000016142 0.000141333 -0.000548990 34 1 0.000484637 -0.000321108 -0.000389926 35 1 -0.000429750 0.000399742 0.000719097 36 1 0.001393145 -0.000227346 0.000875041 37 1 -0.000280258 -0.000941514 -0.001009135 38 1 0.001348353 -0.000040460 -0.000394754 39 1 -0.000552126 -0.000881963 0.000067236 40 1 -0.000012470 -0.000000289 -0.000005103 41 1 -0.000003269 -0.000005629 0.000007302 42 1 0.000006251 0.000003980 -0.000012089 ------------------------------------------------------------------- Cartesian Forces: Max 0.016816944 RMS 0.002479303 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000401( 1) 3 N 2 -0.000064( 2) 1 -0.000313( 42) 4 C 3 0.000177( 3) 2 0.000141( 43) 1 -0.003935( 82) 0 5 C 4 -0.000085( 4) 3 0.000221( 44) 2 -0.001846( 83) 0 6 C 1 0.000429( 5) 2 0.000574( 45) 3 -0.003807( 84) 0 7 C 6 -0.002037( 6) 1 -0.004320( 46) 2 -0.002262( 85) 0 8 Si 7 -0.006667( 7) 6 0.030777( 47) 1 0.026429( 86) 0 9 C 8 -0.000300( 8) 7 -0.002346( 48) 6 0.000766( 87) 0 10 C 8 -0.000141( 9) 7 -0.014701( 49) 6 -0.001943( 88) 0 11 C 8 -0.000385( 10) 7 -0.001932( 50) 6 0.000148( 89) 0 12 Si 7 -0.003116( 11) 6 0.009375( 51) 1 -0.033782( 90) 0 13 C 12 -0.000639( 12) 7 -0.010724( 52) 6 0.007864( 91) 0 14 C 12 -0.001928( 13) 7 -0.017022( 53) 6 -0.004588( 92) 0 15 C 12 0.001270( 14) 7 0.007237( 54) 6 -0.008631( 93) 0 16 C 3 0.000018( 15) 2 -0.000085( 55) 1 0.000030( 94) 0 17 H 1 0.001080( 16) 2 0.000068( 56) 3 -0.000476( 95) 0 18 H 2 -0.000018( 17) 1 -0.000053( 57) 6 0.000019( 96) 0 19 H 4 -0.000012( 18) 3 0.000032( 58) 2 -0.000200( 97) 0 20 H 5 -0.000009( 19) 4 -0.000011( 59) 3 -0.000190( 98) 0 21 H 7 0.004288( 20) 6 -0.013395( 60) 1 0.023033( 99) 0 22 H 9 -0.000084( 21) 8 -0.000588( 61) 7 -0.000012( 100) 0 23 H 9 0.000034( 22) 8 0.000301( 62) 7 0.000004( 101) 0 24 H 9 -0.000019( 23) 8 0.000056( 63) 7 0.000014( 102) 0 25 H 10 0.000022( 24) 8 0.001293( 64) 7 0.000013( 103) 0 26 H 10 0.000556( 25) 8 0.000274( 65) 7 -0.000925( 104) 0 27 H 10 0.001454( 26) 8 -0.002005( 66) 7 0.001491( 105) 0 28 H 11 -0.000061( 27) 8 -0.000200( 67) 7 -0.000005( 106) 0 29 H 11 0.000335( 28) 8 -0.001138( 68) 7 0.000061( 107) 0 30 H 11 0.000053( 29) 8 0.000479( 69) 7 -0.000025( 108) 0 31 H 13 -0.000145( 30) 12 0.000224( 70) 7 -0.000366( 109) 0 32 H 13 0.002096( 31) 12 -0.002528( 71) 7 -0.001906( 110) 0 33 H 13 0.000129( 32) 12 0.001125( 72) 7 -0.000146( 111) 0 34 H 14 -0.000087( 33) 12 -0.001342( 73) 7 -0.000461( 112) 0 35 H 14 0.000329( 34) 12 0.001491( 74) 7 -0.000904( 113) 0 36 H 14 -0.000287( 35) 12 -0.001108( 75) 7 0.002898( 114) 0 37 H 15 -0.000698( 36) 12 0.002485( 76) 7 -0.000367( 115) 0 38 H 15 0.000820( 37) 12 -0.002285( 77) 7 0.000478( 116) 0 39 H 15 0.000370( 38) 12 0.002005( 78) 7 0.000035( 117) 0 40 H 16 -0.000007( 39) 3 -0.000006( 79) 2 -0.000022( 118) 0 41 H 16 0.000005( 40) 3 0.000012( 80) 2 0.000011( 119) 0 42 H 16 0.000002( 41) 3 -0.000028( 81) 2 -0.000006( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.033782437 RMS 0.006213279 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 130 on scan point 20 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00031 0.00060 0.00303 0.00425 0.00606 Eigenvalues --- 0.00748 0.01570 0.03154 0.03650 0.04194 Eigenvalues --- 0.05740 0.07510 0.07829 0.07928 0.08044 Eigenvalues --- 0.08240 0.08280 0.08373 0.08452 0.08970 Eigenvalues --- 0.09035 0.09354 0.09641 0.09681 0.10067 Eigenvalues --- 0.10624 0.11841 0.13181 0.14108 0.15915 Eigenvalues --- 0.17183 0.17805 0.18318 0.18515 0.18754 Eigenvalues --- 0.18956 0.19592 0.19833 0.20035 0.20196 Eigenvalues --- 0.20672 0.21775 0.22058 0.22701 0.23265 Eigenvalues --- 0.23635 0.24510 0.26907 0.28436 0.29508 Eigenvalues --- 0.30035 0.30211 0.30373 0.30751 0.31229 Eigenvalues --- 0.31721 0.31764 0.31997 0.32510 0.32704 Eigenvalues --- 0.33140 0.33333 0.33393 0.33728 0.33943 Eigenvalues --- 0.34154 0.34267 0.34740 0.35117 0.35183 Eigenvalues --- 0.35668 0.36405 0.36621 0.37442 0.37622 Eigenvalues --- 0.38186 0.38388 0.38414 0.38427 0.38466 Eigenvalues --- 0.38500 0.38528 0.38554 0.38627 0.38641 Eigenvalues --- 0.38694 0.38857 0.39139 0.39289 0.39395 Eigenvalues --- 0.39566 0.40018 0.40229 0.40625 0.40824 Eigenvalues --- 0.41176 0.41256 0.41309 0.41342 0.41612 Eigenvalues --- 0.43232 0.44701 0.46674 0.47276 0.49134 Eigenvalues --- 0.51322 0.51790 0.54031 0.56290 0.58057 Eigenvalues --- 0.61626 0.68757 0.74390 0.79322 0.84002 Eigenvalues --- 1.16591 2.15576 3.50423 24.157731000.00000 RFO step: Lambda=-1.05527373D-02. Linear search not attempted -- first point. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.176 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.58485 -0.00040 0.00000 0.00017 0.00017 2.58503 r2 2.53048 -0.00006 0.00000 -0.00004 -0.00004 2.53044 r3 2.54503 0.00018 0.00000 0.00030 0.00030 2.54533 r4 2.57195 -0.00008 0.00000 -0.00005 -0.00005 2.57190 r5 2.64469 0.00043 0.00000 -0.00046 -0.00046 2.64422 r6 2.89337 -0.00204 0.00000 0.00025 0.00025 2.89361 r7 3.71669 -0.00667 0.00000 -0.00170 -0.00170 3.71500 r8 3.57285 -0.00030 0.00000 0.00004 0.00004 3.57289 r9 3.55355 -0.00014 0.00000 -0.00047 -0.00047 3.55308 r10 3.56558 -0.00039 0.00000 -0.00026 -0.00026 3.56533 r11 3.66982 -0.00312 0.00000 -0.00245 -0.00245 3.66738 r12 3.56150 -0.00064 0.00000 -0.00030 -0.00030 3.56120 r13 3.59430 -0.00193 0.00000 -0.00076 -0.00076 3.59355 r14 3.55781 0.00127 0.00000 0.00050 0.00050 3.55831 r15 2.82610 0.00002 0.00000 0.00007 0.00007 2.82617 r16 2.00846 0.00108 0.00000 0.00028 0.00028 2.00874 r17 2.01968 -0.00002 0.00000 0.00000 0.00000 2.01968 r18 2.02098 -0.00001 0.00000 -0.00001 -0.00001 2.02096 r19 2.01198 -0.00001 0.00000 0.00051 0.00051 2.01250 r20 2.07026 0.00429 0.00000 0.00073 0.00073 2.07099 r21 2.05722 -0.00008 0.00000 -0.00004 -0.00004 2.05719 r22 2.05169 0.00003 0.00000 -0.00002 -0.00002 2.05167 r23 2.05759 -0.00002 0.00000 0.00006 0.00006 2.05765 r24 2.05876 0.00002 0.00000 -0.00003 -0.00003 2.05873 r25 2.05036 0.00056 0.00000 0.00004 0.00004 2.05041 r26 2.04910 0.00145 0.00000 0.00008 0.00008 2.04917 r27 2.05654 -0.00006 0.00000 -0.00005 -0.00005 2.05649 r28 2.05606 0.00034 0.00000 -0.00010 -0.00010 2.05596 r29 2.05062 0.00005 0.00000 0.00006 0.00006 2.05068 r30 2.05566 -0.00015 0.00000 0.00000 0.00000 2.05566 r31 2.04392 0.00210 0.00000 0.00038 0.00038 2.04431 r32 2.05757 0.00013 0.00000 -0.00007 -0.00007 2.05751 r33 2.05485 -0.00009 0.00000 -0.00003 -0.00003 2.05481 r34 2.05626 0.00033 0.00000 0.00029 0.00029 2.05655 r35 2.05508 -0.00029 0.00000 -0.00048 -0.00048 2.05460 r36 2.05710 -0.00070 0.00000 -0.00016 -0.00016 2.05695 r37 2.05287 0.00082 0.00000 0.00022 0.00022 2.05309 r38 2.05638 0.00037 0.00000 0.00006 0.00006 2.05643 r39 2.03956 -0.00001 0.00000 -0.00001 -0.00001 2.03955 r40 2.03644 0.00001 0.00000 -0.00002 -0.00002 2.03643 r41 2.03929 0.00000 0.00000 0.00003 0.00003 2.03932 a1 2.12177 -0.00031 0.00000 -0.00013 -0.00013 2.12164 a2 2.08170 0.00014 0.00000 0.00039 0.00039 2.08209 a3 2.11802 0.00022 0.00000 -0.00019 -0.00019 2.11783 a4 2.11645 0.00057 0.00000 -0.00046 -0.00046 2.11599 a5 2.15645 -0.00432 0.00000 0.00006 0.00006 2.15650 a6 1.92208 0.03078 0.00000 -0.00115 -0.00115 1.92093 a7 1.91143 -0.00235 0.00000 -0.00250 -0.00250 1.90894 a8 2.00453 -0.01470 0.00000 -0.00192 -0.00192 2.00261 a9 1.90344 -0.00193 0.00000 -0.00037 -0.00037 1.90307 a10 2.03762 0.00937 0.00000 -0.00124 -0.00124 2.03637 a11 1.90885 -0.01072 0.00000 0.00073 0.00073 1.90959 a12 1.94409 -0.01702 0.00000 -0.00656 -0.00656 1.93753 a13 1.91684 0.00724 0.00000 0.00330 0.00330 1.92014 a14 2.11497 -0.00008 0.00000 -0.00025 -0.00025 2.11473 a15 2.05202 0.00007 0.00000 0.00021 0.00021 2.05223 a16 2.11955 -0.00005 0.00000 0.00010 0.00010 2.11965 a17 2.03680 0.00003 0.00000 -0.00006 -0.00006 2.03675 a18 2.05757 -0.00001 0.00000 0.00070 0.00070 2.05828 a19 1.84003 -0.01340 0.00000 -0.00354 -0.00354 1.83649 a20 1.90023 -0.00059 0.00000 0.00041 0.00041 1.90064 a21 2.02747 0.00030 0.00000 -0.00134 -0.00134 2.02613 a22 1.92863 0.00006 0.00000 0.00101 0.00101 1.92964 a23 1.86355 0.00129 0.00000 0.00143 0.00143 1.86498 a24 1.97111 0.00027 0.00000 0.00059 0.00059 1.97170 a25 1.99662 -0.00200 0.00000 -0.00180 -0.00180 1.99482 a26 1.90062 -0.00020 0.00000 0.00044 0.00044 1.90105 a27 1.94414 -0.00114 0.00000 0.00048 0.00048 1.94462 a28 1.99736 0.00048 0.00000 -0.00117 -0.00117 1.99619 a29 1.89231 0.00022 0.00000 -0.00026 -0.00026 1.89205 a30 1.99439 -0.00253 0.00000 -0.00174 -0.00174 1.99265 a31 1.95460 0.00113 0.00000 0.00194 0.00194 1.95654 a32 1.89329 -0.00134 0.00000 0.00182 0.00182 1.89511 a33 1.96755 0.00149 0.00000 -0.00239 -0.00239 1.96517 a34 1.99102 -0.00111 0.00000 0.00103 0.00103 1.99205 a35 1.95694 0.00248 0.00000 0.00245 0.00245 1.95938 a36 1.96804 -0.00228 0.00000 -0.00170 -0.00170 1.96634 a37 1.91788 0.00200 0.00000 0.00012 0.00012 1.91800 a38 1.90246 -0.00001 0.00000 -0.00002 -0.00002 1.90243 a39 1.89902 0.00001 0.00000 -0.00008 -0.00008 1.89894 a40 1.90215 -0.00003 0.00000 0.00005 0.00005 1.90220 d1 0.00833 -0.00393 0.00000 -0.00099 -0.00099 0.00734 d2 -0.01299 -0.00185 0.00000 0.00075 0.00075 -0.01223 d3 0.02137 -0.00381 0.00000 -0.00049 -0.00049 0.02089 d4 3.22421 -0.00226 0.00000 0.00017 0.00017 3.22438 d6 4.79369 0.00077 0.00000 -0.00467 -0.00467 4.78902 d7 2.73628 -0.00194 0.00000 -0.00526 -0.00526 2.73102 d8 0.64314 0.00015 0.00000 -0.00819 -0.00819 0.63495 d10 2.94366 0.00786 0.00000 0.00115 0.00115 2.94480 d11 0.93112 -0.00459 0.00000 -0.00082 -0.00082 0.93030 d12 5.10267 -0.00863 0.00000 -0.00192 -0.00192 5.10075 d13 3.14576 0.00003 0.00000 -0.00088 -0.00088 3.14488 d14 3.15469 -0.00048 0.00000 -0.00301 -0.00301 3.15168 d15 3.15183 0.00002 0.00000 0.00042 0.00042 3.15225 d16 3.12039 -0.00020 0.00000 0.00029 0.00029 3.12068 d17 3.11965 -0.00019 0.00000 0.00071 0.00071 3.12036 d18 8.07517 0.02303 0.00000 0.03510 0.03510 8.11027 d19 3.21367 -0.00001 0.00000 -0.00062 -0.00062 3.21305 d20 1.11089 0.00000 0.00000 -0.00018 -0.00018 1.11070 d21 5.25662 0.00001 0.00000 0.00012 0.00012 5.25673 d22 3.15822 0.00001 0.00000 0.00302 0.00302 3.16124 d23 1.11058 -0.00093 0.00000 0.00130 0.00130 1.11188 d24 5.21907 0.00149 0.00000 0.00251 0.00251 5.22158 d25 3.02314 -0.00001 0.00000 0.00070 0.00070 3.02385 d26 0.96747 0.00006 0.00000 0.00033 0.00033 0.96780 d27 5.11434 -0.00003 0.00000 0.00032 0.00032 5.11466 d28 3.54622 -0.00037 0.00000 -0.00381 -0.00381 3.54241 d29 1.46338 -0.00191 0.00000 -0.00229 -0.00229 1.46109 d30 5.59925 -0.00015 0.00000 -0.00280 -0.00280 5.59645 d31 2.54761 -0.00046 0.00000 0.00306 0.00306 2.55067 d32 0.48731 -0.00090 0.00000 0.00344 0.00344 0.49075 d33 4.60820 0.00290 0.00000 0.00685 0.00685 4.61505 d34 1.05243 -0.00037 0.00000 -0.00325 -0.00325 1.04919 d35 -1.06728 0.00048 0.00000 -0.00278 -0.00278 -1.07006 d36 3.12973 0.00003 0.00000 -0.00122 -0.00122 3.12851 d37 -4.26295 -0.00002 0.00000 0.00211 0.00211 -4.26083 d38 -0.06850 0.00001 0.00000 0.00232 0.00232 -0.06617 d39 -2.15415 -0.00001 0.00000 0.00231 0.00231 -2.15184 d5 10.04203 0.02643 0.00000 0.02961 0.02961 10.07164 d9 6.28319 -0.03378 0.00000 0.00000 0.00000 6.28319 Item Value Threshold Converged? Maximum Force 0.030777 0.002500 NO RMS Force 0.005417 0.001667 NO Maximum Displacement 0.035096 0.010000 NO RMS Displacement 0.004583 0.006667 YES Predicted change in Energy=-1.706180D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.367937( 1) 3 3 N 2 1.339050( 2) 1 121.561( 42) 4 4 C 3 1.346930( 3) 2 119.295( 43) 1 0.420( 82) 0 5 5 C 4 1.360990( 4) 3 121.343( 44) 2 -0.701( 83) 0 6 6 C 1 1.399263( 5) 2 121.238( 45) 3 1.197( 84) 0 7 7 C 6 1.531235( 6) 1 123.559( 46) 2 184.743( 85) 0 8 8 Si 7 1.965891( 7) 6 110.061( 47) 1 577.063( 86) 0 9 9 C 8 1.890691( 8) 7 109.374( 48) 6 274.391( 87) 0 10 10 C 8 1.880209( 9) 7 114.741( 49) 6 156.476( 88) 0 11 11 C 8 1.886690( 10) 7 109.038( 50) 6 36.380( 89) 0 12 12 Si 7 1.940692( 11) 6 116.676( 51) 1 360.000( 90) 0 13 13 C 12 1.884505( 12) 7 109.411( 52) 6 168.725( 91) 0 14 14 C 12 1.901622( 13) 7 111.012( 53) 6 53.302( 92) 0 15 15 C 12 1.882976( 14) 7 110.016( 54) 6 292.251( 93) 0 16 16 C 3 1.495544( 15) 2 121.165( 55) 1 180.188( 94) 0 17 17 H 1 1.062982( 16) 2 117.584( 56) 3 180.578( 95) 0 18 18 H 2 1.068770( 17) 1 121.447( 57) 6 180.610( 96) 0 19 19 H 4 1.069447( 18) 3 116.697( 58) 2 178.802( 97) 0 20 20 H 5 1.064969( 19) 4 117.931( 59) 3 178.783( 98) 0 21 21 H 7 1.095922( 20) 6 105.223( 60) 1 464.684( 99) 0 22 22 H 9 1.088615( 21) 8 108.899( 61) 7 184.094(100) 0 23 23 H 9 1.085697( 22) 8 116.088( 62) 7 63.639(101) 0 24 24 H 9 1.088861( 23) 8 110.560( 63) 7 301.189(102) 0 25 25 H 10 1.089433( 24) 8 106.855( 64) 7 181.126(103) 0 26 26 H 10 1.085028( 25) 8 112.970( 65) 7 63.706(104) 0 27 27 H 10 1.084376( 26) 8 114.295( 66) 7 299.174(105) 0 28 28 H 11 1.088247( 27) 8 108.922( 67) 7 173.254(106) 0 29 29 H 11 1.087969( 28) 8 111.418( 68) 7 55.451(107) 0 30 30 H 11 1.085175( 29) 8 114.373( 69) 7 293.049(108) 0 31 31 H 13 1.087811( 30) 12 108.406( 70) 7 202.965(109) 0 32 32 H 13 1.081801( 31) 12 114.170( 71) 7 83.714(110) 0 33 33 H 13 1.088785( 32) 12 112.102( 72) 7 320.653(111) 0 34 34 H 14 1.087360( 33) 12 108.582( 73) 7 146.142(112) 0 35 35 H 14 1.088279( 34) 12 112.596( 74) 7 28.118(113) 0 36 36 H 14 1.087247( 35) 12 114.136( 75) 7 264.423(114) 0 37 37 H 15 1.088489( 36) 12 112.264( 76) 7 60.114(115) 0 38 38 H 15 1.086447( 37) 12 112.663( 77) 7 -61.310(116) 0 39 39 H 15 1.088218( 38) 12 109.893( 78) 7 179.251(117) 0 40 40 H 16 1.079281( 39) 3 109.001( 79) 2 -244.128(118) 0 41 41 H 16 1.077631( 40) 3 108.801( 80) 2 -3.791(119) 0 42 42 H 16 1.079161( 41) 3 108.988( 81) 2 -123.292(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.367937 3 7 0 1.140981 0.000000 2.068806 4 6 0 2.317372 0.008619 1.412872 5 6 0 2.369665 0.003107 0.052898 6 6 0 1.196143 -0.024985 -0.725641 7 6 0 1.262611 0.079163 -2.251883 8 14 0 2.690178 -1.080914 -2.945426 9 6 0 4.334540 -0.148992 -2.897389 10 6 0 2.474579 -1.608569 -4.737152 11 6 0 2.762069 -2.655363 -1.908342 12 14 0 -0.428544 0.253821 -3.187713 13 6 0 -0.104370 0.709988 -4.987208 14 6 0 -1.448068 1.699276 -2.489575 15 6 0 -1.420323 -1.338934 -3.029270 16 6 0 1.130645 -0.004205 3.564308 17 1 0 -0.942107 0.009508 -0.492213 18 1 0 -0.911743 0.009328 1.925528 19 1 0 3.202141 0.028242 2.013302 20 1 0 3.328601 0.030434 -0.409545 21 1 0 1.607504 1.099183 -2.455968 22 1 0 5.105404 -0.770507 -3.349685 23 1 0 4.696076 0.130969 -1.912680 24 1 0 4.275287 0.761970 -3.490899 25 1 0 3.316477 -2.256241 -4.979210 26 1 0 2.505721 -0.774790 -5.430785 27 1 0 1.572497 -2.179001 -4.928793 28 1 0 3.468237 -3.346437 -2.364441 29 1 0 1.797471 -3.157866 -1.881574 30 1 0 3.082312 -2.501937 -0.882911 31 1 0 -0.994103 1.193472 -5.384639 32 1 0 0.110235 -0.135689 -5.626792 33 1 0 0.713278 1.421780 -5.088483 34 1 0 -2.010758 2.151094 -3.302957 35 1 0 -0.824829 2.483839 -2.064856 36 1 0 -2.179274 1.406434 -1.740116 37 1 0 -1.640445 -1.586273 -1.992362 38 1 0 -0.912081 -2.193807 -3.466591 39 1 0 -2.373685 -1.234197 -3.543419 40 1 0 1.575084 -0.922620 3.916212 41 1 0 0.110256 0.060542 3.904752 42 1 0 1.686857 0.848729 3.921689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367937 0.000000 3 N 2.362582 1.339050 0.000000 4 C 2.714128 2.317823 1.346930 0.000000 5 C 2.370258 2.710102 2.360838 1.360990 0.000000 6 C 1.399263 2.411317 2.795103 2.414854 1.408569 7 C 2.582911 3.834521 4.323125 3.814174 2.558001 8 Si 4.132912 5.197166 5.358256 4.507862 3.204337 9 C 5.215870 6.083046 5.906277 4.761529 3.547966 10 C 5.581366 6.781088 7.119483 6.361038 5.055006 11 C 4.280391 5.041229 5.049415 4.280774 3.326846 12 Si 3.226390 4.582797 5.491705 5.363353 4.288869 13 C 5.038574 6.395534 7.200161 6.878792 5.658906 14 C 3.344013 4.456999 5.510857 5.680312 4.890424 15 C 3.603684 4.810976 5.860324 5.959772 5.066048 16 C 3.739341 2.470308 1.495544 2.457064 3.723604 17 H 1.062982 2.085141 3.301237 3.775388 3.356341 18 H 2.130497 1.068770 2.057739 3.269556 3.778150 19 H 3.782577 3.266649 2.062101 1.069447 2.129983 20 H 3.353839 3.773586 3.305878 2.084290 1.064969 21 H 3.134334 4.291215 4.679682 4.081809 2.841951 22 H 6.154609 6.993911 6.757986 5.573339 4.433995 23 H 5.072339 5.729985 5.339296 4.090537 3.048283 24 H 5.571809 6.516669 6.427659 5.333662 4.094603 25 H 6.393918 7.508391 7.713491 6.854672 5.596716 26 H 6.030951 7.287082 7.662029 6.890925 5.540255 27 H 5.613715 6.846138 7.341706 6.749610 5.496755 28 H 5.368230 6.095733 6.022329 5.181601 4.274322 29 H 4.091863 4.874663 5.099863 4.598946 3.749845 30 H 4.066924 4.563623 4.329098 3.486925 2.767463 31 H 5.604191 6.928918 7.844540 7.653489 6.503747 32 H 5.629508 6.996914 7.765506 7.378967 6.114178 33 H 5.331311 6.649480 7.309663 6.843811 5.584806 34 H 4.424916 5.521559 6.589120 6.749959 5.921463 35 H 3.333681 4.316697 5.207785 5.300446 4.565491 36 H 3.123347 4.048122 5.245001 5.667014 5.086952 37 H 3.029328 4.061888 5.171622 5.459269 4.773908 38 H 4.202611 5.386775 6.298291 6.252136 5.289905 39 H 4.439982 5.592767 6.735962 6.936528 6.079785 40 H 4.320744 3.134616 2.110114 2.772167 4.051360 41 H 3.906777 2.539931 2.106361 3.329193 4.465983 42 H 4.352640 3.176078 2.109857 2.719834 4.018562 6 7 8 9 10 6 C 0.000000 7 C 1.531235 0.000000 8 Si 2.876555 1.965891 0.000000 9 C 3.818561 3.147298 1.890691 0.000000 10 C 4.498262 3.239425 1.880209 2.995756 0.000000 11 C 3.281737 3.137519 1.886690 3.119740 3.029949 12 Si 2.962961 1.940692 3.400977 4.788895 3.781188 13 C 4.515804 3.122273 3.896884 4.980876 3.476955 14 C 3.616129 3.166866 5.006229 6.084485 5.601839 15 C 3.725461 3.132644 4.119444 5.878078 4.261435 16 C 4.290499 5.818285 6.779976 7.213837 8.561214 17 H 2.151230 2.821714 4.516721 5.801121 5.684315 18 H 3.387189 4.709931 6.155375 7.128048 7.646965 19 H 3.395389 4.685741 5.106986 5.042680 6.984062 20 H 2.156470 2.768555 2.841367 2.689512 4.705727 21 H 2.104045 1.095922 2.482856 3.031422 3.645208 22 H 4.766941 4.085849 2.468419 1.088615 3.090089 23 H 3.699042 3.450569 2.561025 1.085697 3.992328 24 H 4.212729 3.328304 2.491252 1.088861 3.227252 25 H 5.250446 4.136520 2.431034 3.132241 1.089433 26 H 4.941213 3.518520 2.510926 3.186582 1.085028 27 H 4.737923 3.515847 2.527598 3.984523 1.084376 28 H 4.345126 4.075805 2.464856 3.355320 3.104400 29 H 3.393040 3.301751 2.498487 4.064717 3.318602 30 H 3.117316 3.442016 2.535162 3.341040 4.002827 31 H 5.290376 4.018533 4.969560 6.031838 4.505822 32 H 5.021229 3.572695 3.839177 5.029371 2.924202 33 H 4.621762 3.186015 3.842435 4.514616 3.522589 34 H 4.654256 4.014051 5.715987 6.761486 6.025797 35 H 3.488843 3.189804 5.083123 5.851837 5.897039 36 H 3.804151 3.724262 5.599217 6.796205 6.303239 37 H 3.476842 3.356897 4.462960 6.211707 4.946493 38 H 4.081814 3.372120 3.806103 5.659709 3.664191 39 H 4.705926 4.076227 5.101353 6.826076 5.007077 40 H 4.743009 6.256724 6.953457 7.391769 8.726988 41 H 4.756785 6.263579 7.408364 8.009844 9.113642 42 H 4.754140 6.235800 7.203293 7.382784 9.035173 11 12 13 14 15 11 C 0.000000 12 Si 4.503349 0.000000 13 C 5.387159 1.884505 0.000000 14 C 6.084896 1.901622 3.003729 0.000000 15 C 4.525690 1.882976 3.124634 3.085897 0.000000 16 C 6.296038 6.934511 8.669704 6.797139 7.194735 17 H 4.777854 2.754843 4.625739 2.664726 2.912670 18 H 5.941046 5.141837 6.994905 4.757804 5.160085 19 H 4.772284 6.346913 7.772061 6.685259 6.975949 20 H 3.127436 4.678061 5.762125 5.470660 5.593782 21 H 3.966047 2.322839 3.080449 3.114123 3.929482 22 H 3.334871 5.630280 5.658188 7.056033 6.558268 23 H 3.391762 5.282284 5.729945 6.367330 6.388874 24 H 4.058630 4.740903 4.628504 5.885405 6.088257 25 H 3.145933 4.851294 4.527779 6.674226 5.203940 26 H 4.001234 3.833969 3.035441 5.513997 4.636740 27 H 3.281025 3.599186 3.340891 5.487680 3.642921 28 H 1.088247 5.368848 6.008080 7.045916 5.326357 29 H 1.087969 4.277937 5.312463 5.873245 3.870390 30 H 1.085175 5.023189 6.108737 6.384035 5.121831 31 H 6.403671 2.455460 1.087811 2.973772 3.484610 32 H 5.216115 2.528064 1.081801 3.954433 3.246156 33 H 5.561828 2.506154 1.088785 3.391569 4.051439 34 H 6.915697 2.473122 2.923662 1.087360 3.550185 35 H 6.269109 2.528009 3.493673 1.088279 3.987267 36 H 6.398701 2.547374 3.915849 1.087247 3.126495 37 H 4.531241 2.506694 4.074487 3.328522 1.088489 38 H 4.017531 2.510471 3.375900 4.049437 1.086447 39 H 5.573972 2.474732 3.318761 3.251556 1.088218 40 H 6.191669 7.474241 9.206349 7.553005 7.575321 41 H 6.942645 7.115527 8.918229 6.782421 7.237531 42 H 6.886509 7.441266 9.088245 7.187175 7.921885 16 17 18 19 20 16 C 0.000000 17 H 4.555420 0.000000 18 H 2.618613 2.417931 0.000000 19 H 2.588005 4.842803 4.114863 0.000000 20 H 4.541335 4.271559 4.840819 2.426146 0.000000 21 H 6.139103 3.397683 5.170289 4.864581 2.879626 22 H 8.011818 6.733941 8.040029 5.746480 3.527457 23 H 6.536663 5.815633 6.796636 4.201871 2.034578 24 H 7.762201 6.064613 7.537203 5.655637 3.305466 25 H 9.101716 6.588043 8.407500 7.357116 5.109880 26 H 9.132160 6.073890 8.149187 7.519594 5.151541 27 H 8.778254 5.549419 7.611960 7.464606 5.328142 28 H 7.196174 5.849679 6.989221 5.533886 3.904404 29 H 6.328338 4.412241 5.644908 5.224408 3.830990 30 H 5.461266 4.759827 5.490561 3.847624 2.587979 31 H 9.275378 5.033916 7.405911 8.584623 6.692532 32 H 9.248506 5.243321 7.622533 8.243651 6.132303 33 H 8.779432 5.085323 7.337033 7.653217 5.537889 34 H 7.853220 3.691706 5.756045 7.742314 6.432557 35 H 6.457688 2.934157 4.696160 6.235207 5.100022 36 H 6.409554 2.244827 4.122558 6.704266 5.830993 37 H 6.407688 2.298834 4.292646 6.488655 5.459896 38 H 7.642031 3.701679 5.824839 7.203718 5.681211 39 H 8.019538 3.592503 5.795947 7.972498 6.628463 40 H 1.079281 5.161329 3.318984 2.678156 4.763959 41 H 1.077631 4.521434 2.228101 3.624691 5.382547 42 H 1.079161 5.205600 3.382599 2.571231 4.703671 21 22 23 24 25 21 H 0.000000 22 H 4.065682 0.000000 23 H 3.282053 1.745048 0.000000 24 H 2.881295 1.748577 1.751000 0.000000 25 H 4.532793 2.839545 4.123794 3.499141 0.000000 26 H 3.628789 3.330067 4.242066 3.042393 1.748126 27 H 4.106407 4.118114 4.918297 4.245224 1.746418 28 H 4.820191 3.207247 3.715378 4.335810 2.837001 29 H 4.299824 4.335579 4.383984 4.908627 3.565902 30 H 4.197337 3.629838 3.255281 4.344869 4.110337 31 H 3.918465 6.723261 6.749930 5.615953 5.535883 32 H 3.717641 5.526293 5.907256 4.766077 3.898216 33 H 2.798900 5.207716 5.254959 3.959234 4.507375 34 H 3.862089 7.692704 7.141106 6.440447 7.114342 35 H 2.826037 6.885435 6.003294 5.568628 6.936298 36 H 3.866075 7.771507 6.994785 6.718775 7.355964 37 H 4.239785 6.929233 6.565574 6.538788 5.825908 38 H 4.267723 6.184624 6.266630 5.970428 4.491394 39 H 4.741000 7.495953 7.382717 6.942354 5.956846 40 H 6.685313 8.079576 6.695268 8.061900 9.161852 41 H 6.616592 8.846977 7.407916 8.516757 9.724820 42 H 6.383066 8.196418 6.603820 7.852004 9.566740 26 27 28 29 30 26 H 0.000000 27 H 1.759179 0.000000 28 H 4.116099 3.395974 0.000000 29 H 4.333309 3.208478 1.749337 0.000000 30 H 4.898843 4.330473 1.748442 1.754533 0.000000 31 H 4.015589 4.262489 7.045911 6.244878 7.109063 32 H 2.487010 2.607784 5.676972 5.099704 6.077564 33 H 2.855686 3.705318 6.143785 5.694989 6.220508 34 H 5.786798 5.850879 7.818123 6.686404 7.310725 35 H 5.748104 5.974226 7.246536 6.224057 6.443657 36 H 6.350430 6.090878 7.407695 6.055357 6.610178 37 H 5.447197 4.392830 5.416203 3.781726 4.936979 38 H 4.189635 2.882947 4.661596 3.283803 4.767130 39 H 5.251839 4.287688 6.322943 4.884749 6.201079 40 H 9.394376 8.933790 6.993248 6.217725 5.272339 41 H 9.674104 9.229584 7.885831 6.832746 6.190407 42 H 9.527598 9.354745 7.764545 7.052864 6.021498 31 32 33 34 35 31 H 0.000000 32 H 1.744956 0.000000 33 H 1.747852 1.754751 0.000000 34 H 2.506796 3.889499 3.337720 0.000000 35 H 3.565762 4.519255 3.554723 1.746437 0.000000 36 H 3.838297 4.767205 4.424777 1.739364 1.760903 37 H 4.433090 4.286976 4.916743 3.977776 4.151662 38 H 3.893494 3.153958 4.283083 4.484644 4.883938 39 H 3.344684 3.423014 4.355545 3.413170 4.290559 40 H 9.878481 9.686793 9.344701 8.626841 7.289493 41 H 9.423159 9.533564 9.115639 7.798729 6.510220 42 H 9.690931 9.727708 9.080718 8.219734 6.694839 36 37 38 39 40 36 H 0.000000 37 H 3.051272 0.000000 38 H 4.189061 1.752987 0.000000 39 H 3.203534 1.751393 1.750154 0.000000 40 H 7.177307 6.759534 7.893522 8.446061 0.000000 41 H 6.238422 6.368116 7.775858 7.957485 1.764217 42 H 6.878520 7.209450 8.402273 8.749538 1.774880 41 42 41 H 0.000000 42 H 1.762724 0.000000 Interatomic angles: C1-C2-N3=121.5611 C2-N3-C4=119.295 N3-C4-C5=121.3425 C2-C1-C6=121.2376 C1-C6-C7=123.5586 C6-C7-Si8=110.0612 C7-Si8-C9=109.3741 C7-Si8-C10=114.7413 C9-Si8-C10=105.2045 C7-Si8-C11=109.0377 C9-Si8-C11=111.3596 C10-Si8-C11=107.0972 C6-C7-Si12=116.6755 Si8-C7-Si12=121.0499 C7-Si12-C13=109.4112 C7-Si12-C14=111.0125 C13-Si12-C14=104.9987 C7-Si12-C15=110.0159 C13-Si12-C15=112.068 C14-Si12-C15=109.2495 C2-N3-C16=121.165 C4-N3-C16=119.5396 C2-C1-H17=117.584 C6-C1-H17=121.1754 C1-C2-H18=121.4472 N3-C2-H18=116.9893 N3-C4-H19=116.6969 C5-C4-H19=121.9586 C4-C5-H20=117.9306 C6-C7-H21=105.2233 Si8-C7-H21=104.7739 Si12-C7-H21= 95.7781 Si8-C9-H22=108.8985 Si8-C9-H23=116.0884 H22-C9-H23=106.7533 Si8-C9-H24=110.5603 H22-C9-H24=106.8407 H23-C9-H24=107.2632 Si8-C10-H25=106.8554 Si8-C10-H26=112.97 H25-C10-H26=107.015 Si8-C10-H27=114.2948 H25-C10-H27=106.91 H26-C10-H27=108.3688 Si8-C11-H28=108.9222 Si8-C11-H29=111.4184 H28-C11-H29=106.9974 Si8-C11-H30=114.3734 H28-C11-H30=107.1171 H29-C11-H30=107.6797 Si12-C13-H31=108.4065 Si12-C13-H32=114.1702 H31-C13-H32=107.0795 Si12-C13-H33=112.1016 H31-C13-H33=106.839 H32-C13-H33=107.8837 Si12-C14-H34=108.5818 Si12-C14-H35=112.5957 H34-C14-H35=106.782 Si12-C14-H36=114.1359 H34-C14-H36=106.232 H35-C14-H36=108.0775 Si12-C15-H37=112.2644 Si12-C15-H38=112.663 H37-C15-H38=107.4128 Si12-C15-H39=109.8932 H37-C15-H39=107.1445 H38-C15-H39=107.1804 N3-C16-H40=109.0014 N3-C16-H41=108.8012 H40-C16-H41=109.7575 N3-C16-H42=108.9881 H40-C16-H42=110.6307 H41-C16-H42=109.6288 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.571233 -1.166905 0.250204 2 6 0 -2.935269 -1.165701 0.353437 3 7 0 -3.663796 -0.098550 0.002025 4 6 0 -3.040922 0.997444 -0.472361 5 6 0 -1.685796 1.047088 -0.588386 6 6 0 -0.876983 -0.040569 -0.205121 7 6 0 0.635799 -0.016785 -0.440926 8 14 0 1.372453 1.729201 0.082144 9 6 0 1.215781 2.935204 -1.365518 10 6 0 3.202060 1.713568 0.515134 11 6 0 0.448016 2.356714 1.602421 12 14 0 1.600543 -1.660474 -0.075086 13 6 0 3.354159 -1.521112 -0.750935 14 6 0 0.828480 -3.126431 -1.008389 15 6 0 1.581185 -2.021499 1.772855 16 6 0 -5.154467 -0.105402 0.122468 17 1 0 -1.056610 -2.051353 0.538030 18 1 0 -3.468231 -2.020779 0.709897 19 1 0 -3.664027 1.818041 -0.758855 20 1 0 -1.251533 1.933339 -0.988552 21 1 0 0.758064 -0.056986 -1.529264 22 1 0 1.690787 3.876196 -1.093513 23 1 0 0.204646 3.174546 -1.680256 24 1 0 1.744593 2.555631 -2.238386 25 1 0 3.467435 2.730439 0.802213 26 1 0 3.833829 1.445827 -0.325383 27 1 0 3.457020 1.072850 1.352001 28 1 0 0.933424 3.261943 1.961896 29 1 0 0.482001 1.633616 2.414609 30 1 0 -0.593686 2.602452 1.423327 31 1 0 3.739326 -2.524923 -0.916290 32 1 0 4.046260 -1.020603 -0.087022 33 1 0 3.383457 -1.009801 -1.711745 34 1 0 1.622155 -3.813654 -1.291507 35 1 0 0.333183 -2.822238 -1.928443 36 1 0 0.120914 -3.705222 -0.419782 37 1 0 0.570481 -2.138467 2.159642 38 1 0 2.064619 -1.243068 2.356554 39 1 0 2.111227 -2.950322 1.974254 40 1 0 -5.451845 0.636660 0.847559 41 1 0 -5.472004 -1.081918 0.449384 42 1 0 -5.585720 0.111787 -0.842643 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5392960 0.3082594 0.2277932 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1415.7489983591 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65764768 A.U. after 11 cycles Convg = 0.6382D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000495859 -0.007773540 -0.000355601 2 6 -0.000303568 0.000003299 -0.000291295 3 7 -0.000012679 0.000000906 0.000001396 4 6 0.000013533 -0.000205971 -0.000249204 5 6 0.000214123 -0.000681596 0.000086593 6 6 -0.000605973 0.016330597 -0.000329915 7 6 -0.002108748 0.001520838 0.000238401 8 14 -0.005393896 -0.001463909 -0.003211995 9 6 -0.000467934 0.000462207 0.000385178 10 6 -0.000296907 0.000988534 0.000485055 11 6 0.000309474 0.000414307 0.000288177 12 14 -0.001842904 -0.007794469 -0.001812354 13 6 0.001186460 0.000545344 0.001260288 14 6 0.002474990 -0.000786264 0.001749309 15 6 -0.002014588 0.001127627 -0.000871574 16 6 -0.000024239 -0.000023156 0.000000193 17 1 -0.000745447 -0.000095001 -0.000409008 18 1 0.000005239 0.000033456 -0.000031306 19 1 -0.000001057 0.000046971 -0.000015646 20 1 -0.000102657 0.000092164 -0.000004846 21 1 0.010418347 0.001049940 0.004598762 22 1 -0.000184138 -0.000138955 0.000014534 23 1 0.000158204 -0.000038913 -0.000030857 24 1 -0.000016980 -0.000048634 0.000001876 25 1 -0.000166869 -0.000053185 -0.000534893 26 1 -0.000421255 0.000371211 -0.000290604 27 1 -0.001743239 -0.000051638 0.000416201 28 1 0.000006139 0.000064504 -0.000017069 29 1 -0.000539787 0.000177722 -0.000292227 30 1 0.000021758 -0.000079934 0.000109714 31 1 0.000047114 -0.000150886 -0.000136715 32 1 0.001146326 -0.002016685 -0.000045825 33 1 -0.000017285 0.000092580 -0.000401756 34 1 0.000326984 -0.000309215 -0.000351621 35 1 -0.000364094 0.000289482 0.000571362 36 1 0.001084418 -0.000252095 0.000726092 37 1 -0.000318299 -0.000847561 -0.000930057 38 1 0.001220311 -0.000073522 -0.000394273 39 1 -0.000446782 -0.000725624 0.000066644 40 1 0.000003209 0.000007178 0.000003395 41 1 -0.000007844 0.000001859 0.000016728 42 1 0.000006400 -0.000009973 -0.000011257 ------------------------------------------------------------------- Cartesian Forces: Max 0.016330597 RMS 0.002208001 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000495( 1) 3 N 2 -0.000015( 2) 1 -0.000551( 42) 4 C 3 0.000193( 3) 2 -0.000082( 43) 1 -0.002832( 82) 0 5 C 4 -0.000075( 4) 3 0.000182( 44) 2 -0.001311( 83) 0 6 C 1 0.000433( 5) 2 0.000065( 45) 3 -0.002965( 84) 0 7 C 6 -0.002021( 6) 1 -0.002948( 46) 2 -0.001925( 85) 0 8 Si 7 -0.005755( 7) 6 0.026848( 47) 1 0.024577( 86) 0 9 C 8 -0.000319( 8) 7 -0.001386( 48) 6 0.000391( 87) 0 10 C 8 -0.000123( 9) 7 -0.013070( 49) 6 -0.002177( 88) 0 11 C 8 -0.000440( 10) 7 -0.001804( 50) 6 0.000417( 89) 0 12 Si 7 -0.002869( 11) 6 0.009398( 51) 1 -0.027591( 90) 0 13 C 12 -0.000609( 12) 7 -0.009302( 52) 6 0.006660( 91) 0 14 C 12 -0.001703( 13) 7 -0.013942( 53) 6 -0.003754( 92) 0 15 C 12 0.001081( 14) 7 0.005755( 54) 6 -0.007838( 93) 0 16 C 3 0.000009( 15) 2 -0.000021( 55) 1 0.000034( 94) 0 17 H 1 0.000849( 16) 2 0.000036( 56) 3 -0.000183( 95) 0 18 H 2 -0.000021( 17) 1 -0.000049( 57) 6 -0.000058( 96) 0 19 H 4 -0.000009( 18) 3 0.000025( 58) 2 -0.000085( 97) 0 20 H 5 -0.000088( 19) 4 0.000095( 59) 3 -0.000169( 98) 0 21 H 7 0.003400( 20) 6 -0.010630( 60) 1 0.019260( 99) 0 22 H 9 -0.000057( 21) 8 -0.000456( 61) 7 -0.000062( 100) 0 23 H 9 0.000015( 22) 8 0.000254( 62) 7 0.000201( 101) 0 24 H 9 -0.000041( 23) 8 -0.000054( 63) 7 -0.000034( 102) 0 25 H 10 0.000022( 24) 8 0.001156( 64) 7 -0.000057( 103) 0 26 H 10 0.000459( 25) 8 0.000093( 65) 7 -0.000816( 104) 0 27 H 10 0.001404( 26) 8 -0.001708( 66) 7 0.001384( 105) 0 28 H 11 -0.000030( 27) 8 -0.000116( 67) 7 0.000040( 106) 0 29 H 11 0.000389( 28) 8 -0.001042( 68) 7 0.000018( 107) 0 30 H 11 0.000099( 29) 8 0.000196( 69) 7 -0.000003( 108) 0 31 H 13 -0.000056( 30) 12 0.000259( 70) 7 -0.000306( 109) 0 32 H 13 0.001831( 31) 12 -0.002234( 71) 7 -0.001706( 110) 0 33 H 13 0.000085( 32) 12 0.000824( 72) 7 -0.000098( 111) 0 34 H 14 -0.000035( 33) 12 -0.001145( 73) 7 -0.000232( 112) 0 35 H 14 0.000223( 34) 12 0.001201( 74) 7 -0.000740( 113) 0 36 H 14 -0.000161( 35) 12 -0.000992( 75) 7 0.002302( 114) 0 37 H 15 -0.000629( 36) 12 0.002322( 76) 7 -0.000232( 115) 0 38 H 15 0.000787( 37) 12 -0.002041( 77) 7 0.000389( 116) 0 39 H 15 0.000290( 38) 12 0.001653( 78) 7 0.000013( 117) 0 40 H 16 -0.000004( 39) 3 0.000010( 79) 2 0.000012( 118) 0 41 H 16 0.000013( 40) 3 0.000027( 80) 2 -0.000003( 119) 0 42 H 16 -0.000008( 41) 3 -0.000018( 81) 2 -0.000021( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.027591044 RMS 0.005333657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 2 out of a maximum of 130 on scan point 20 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 Trust test= 1.02D+00 RLast= 5.02D-02 DXMaxT set to 7.07D-02 Maximum step size ( 0.071) exceeded in linear search. -- Step size scaled by 0.707 Quartic linear search produced a step of 1.41421. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.58503 -0.00050 0.00025 0.00000 0.00025 2.58527 r2 2.53044 -0.00001 -0.00006 0.00000 -0.00006 2.53037 r3 2.54533 0.00019 0.00043 0.00000 0.00043 2.54575 r4 2.57190 -0.00008 -0.00008 0.00000 -0.00008 2.57182 r5 2.64422 0.00043 -0.00066 0.00000 -0.00066 2.64357 r6 2.89361 -0.00202 0.00035 0.00000 0.00035 2.89396 r7 3.71500 -0.00576 -0.00240 0.00000 -0.00240 3.71259 r8 3.57289 -0.00032 0.00006 0.00000 0.00006 3.57295 r9 3.55308 -0.00012 -0.00067 0.00000 -0.00067 3.55241 r10 3.56533 -0.00044 -0.00036 0.00000 -0.00036 3.56497 r11 3.66738 -0.00287 -0.00346 0.00000 -0.00346 3.66392 r12 3.56120 -0.00061 -0.00042 0.00000 -0.00042 3.56078 r13 3.59355 -0.00170 -0.00107 0.00000 -0.00107 3.59247 r14 3.55831 0.00108 0.00070 0.00000 0.00070 3.55901 r15 2.82617 0.00001 0.00010 0.00000 0.00010 2.82627 r16 2.00874 0.00085 0.00040 0.00000 0.00040 2.00914 r17 2.01968 -0.00002 0.00000 0.00000 0.00000 2.01968 r18 2.02096 -0.00001 -0.00002 0.00000 -0.00002 2.02094 r19 2.01250 -0.00009 0.00073 0.00000 0.00073 2.01323 r20 2.07099 0.00340 0.00103 0.00000 0.00103 2.07202 r21 2.05719 -0.00006 -0.00006 0.00000 -0.00006 2.05713 r22 2.05167 0.00001 -0.00003 0.00000 -0.00003 2.05164 r23 2.05765 -0.00004 0.00008 0.00000 0.00008 2.05773 r24 2.05873 0.00002 -0.00005 0.00000 -0.00005 2.05868 r25 2.05041 0.00046 0.00006 0.00000 0.00006 2.05047 r26 2.04917 0.00140 0.00011 0.00000 0.00011 2.04928 r27 2.05649 -0.00003 -0.00007 0.00000 -0.00007 2.05642 r28 2.05596 0.00039 -0.00014 0.00000 -0.00014 2.05582 r29 2.05068 0.00010 0.00009 0.00000 0.00009 2.05077 r30 2.05566 -0.00006 0.00000 0.00000 0.00000 2.05566 r31 2.04431 0.00183 0.00054 0.00000 0.00054 2.04485 r32 2.05751 0.00008 -0.00009 0.00000 -0.00009 2.05741 r33 2.05481 -0.00003 -0.00005 0.00000 -0.00005 2.05477 r34 2.05655 0.00022 0.00042 0.00000 0.00042 2.05697 r35 2.05460 -0.00016 -0.00068 0.00000 -0.00068 2.05392 r36 2.05695 -0.00063 -0.00022 0.00000 -0.00022 2.05672 r37 2.05309 0.00079 0.00031 0.00000 0.00031 2.05340 r38 2.05643 0.00029 0.00008 0.00000 0.00008 2.05651 r39 2.03955 0.00000 -0.00002 0.00000 -0.00002 2.03953 r40 2.03643 0.00001 -0.00003 0.00000 -0.00003 2.03640 r41 2.03932 -0.00001 0.00004 0.00000 0.00004 2.03936 a1 2.12164 -0.00055 -0.00018 0.00000 -0.00018 2.12146 a2 2.08209 -0.00008 0.00056 0.00000 0.00056 2.08265 a3 2.11783 0.00018 -0.00027 0.00000 -0.00027 2.11756 a4 2.11599 0.00006 -0.00065 0.00000 -0.00065 2.11535 a5 2.15650 -0.00295 0.00008 0.00000 0.00008 2.15658 a6 1.92093 0.02685 -0.00163 0.00000 -0.00163 1.91930 a7 1.90894 -0.00139 -0.00353 0.00000 -0.00353 1.90541 a8 2.00261 -0.01307 -0.00271 0.00000 -0.00271 1.99990 a9 1.90307 -0.00180 -0.00053 0.00000 -0.00053 1.90254 a10 2.03637 0.00940 -0.00176 0.00000 -0.00176 2.03461 a11 1.90959 -0.00930 0.00103 0.00000 0.00103 1.91062 a12 1.93753 -0.01394 -0.00928 0.00000 -0.00928 1.92825 a13 1.92014 0.00576 0.00467 0.00000 0.00467 1.92481 a14 2.11473 -0.00002 -0.00035 0.00000 -0.00035 2.11438 a15 2.05223 0.00004 0.00030 0.00000 0.00030 2.05253 a16 2.11965 -0.00005 0.00015 0.00000 0.00015 2.11980 a17 2.03675 0.00002 -0.00008 0.00000 -0.00008 2.03666 a18 2.05828 0.00010 0.00100 0.00000 0.00100 2.05927 a19 1.83649 -0.01063 -0.00500 0.00000 -0.00500 1.83149 a20 1.90064 -0.00046 0.00058 0.00000 0.00058 1.90121 a21 2.02613 0.00025 -0.00190 0.00000 -0.00190 2.02423 a22 1.92964 -0.00005 0.00143 0.00000 0.00143 1.93108 a23 1.86498 0.00116 0.00203 0.00000 0.00203 1.86701 a24 1.97170 0.00009 0.00083 0.00000 0.00083 1.97253 a25 1.99482 -0.00171 -0.00255 0.00000 -0.00255 1.99227 a26 1.90105 -0.00012 0.00062 0.00000 0.00062 1.90167 a27 1.94462 -0.00104 0.00068 0.00000 0.00068 1.94529 a28 1.99619 0.00020 -0.00165 0.00000 -0.00165 1.99454 a29 1.89205 0.00026 -0.00037 0.00000 -0.00037 1.89168 a30 1.99265 -0.00223 -0.00247 0.00000 -0.00247 1.99018 a31 1.95654 0.00082 0.00274 0.00000 0.00274 1.95928 a32 1.89511 -0.00115 0.00257 0.00000 0.00257 1.89768 a33 1.96517 0.00120 -0.00337 0.00000 -0.00337 1.96179 a34 1.99205 -0.00099 0.00146 0.00000 0.00146 1.99351 a35 1.95938 0.00232 0.00346 0.00000 0.00346 1.96284 a36 1.96634 -0.00204 -0.00240 0.00000 -0.00240 1.96394 a37 1.91800 0.00165 0.00017 0.00000 0.00017 1.91817 a38 1.90243 0.00001 -0.00003 0.00000 -0.00003 1.90240 a39 1.89894 0.00003 -0.00011 0.00000 -0.00011 1.89883 a40 1.90220 -0.00002 0.00007 0.00000 0.00007 1.90227 d1 0.00734 -0.00283 -0.00140 0.00000 -0.00140 0.00594 d2 -0.01223 -0.00131 0.00107 0.00000 0.00107 -0.01116 d3 0.02089 -0.00296 -0.00069 0.00000 -0.00069 0.02020 d4 3.22438 -0.00193 0.00023 0.00000 0.00023 3.22461 d6 4.78902 0.00039 -0.00661 0.00000 -0.00661 4.78241 d7 2.73102 -0.00218 -0.00744 0.00000 -0.00744 2.72359 d8 0.63495 0.00042 -0.01158 0.00000 -0.01158 0.62338 d10 2.94480 0.00666 0.00162 0.00000 0.00162 2.94643 d11 0.93030 -0.00375 -0.00116 0.00000 -0.00116 0.92914 d12 5.10075 -0.00784 -0.00272 0.00000 -0.00272 5.09803 d13 3.14488 0.00003 -0.00125 0.00000 -0.00125 3.14363 d14 3.15168 -0.00018 -0.00425 0.00000 -0.00425 3.14743 d15 3.15225 -0.00006 0.00060 0.00000 0.00060 3.15284 d16 3.12068 -0.00009 0.00041 0.00000 0.00041 3.12109 d17 3.12036 -0.00017 0.00100 0.00000 0.00100 3.12135 d18 8.11027 0.01926 0.04963 0.00000 0.04963 8.15990 d19 3.21305 -0.00006 -0.00088 0.00000 -0.00088 3.21216 d20 1.11070 0.00020 -0.00026 0.00000 -0.00026 1.11045 d21 5.25673 -0.00003 0.00017 0.00000 0.00017 5.25690 d22 3.16124 -0.00006 0.00427 0.00000 0.00427 3.16551 d23 1.11188 -0.00082 0.00184 0.00000 0.00184 1.11372 d24 5.22158 0.00138 0.00355 0.00000 0.00355 5.22513 d25 3.02385 0.00004 0.00099 0.00000 0.00099 3.02484 d26 0.96780 0.00002 0.00046 0.00000 0.00046 0.96827 d27 5.11466 0.00000 0.00045 0.00000 0.00045 5.11511 d28 3.54241 -0.00031 -0.00539 0.00000 -0.00539 3.53702 d29 1.46109 -0.00171 -0.00323 0.00000 -0.00323 1.45786 d30 5.59645 -0.00010 -0.00397 0.00000 -0.00397 5.59248 d31 2.55067 -0.00023 0.00433 0.00000 0.00433 2.55499 d32 0.49075 -0.00074 0.00487 0.00000 0.00487 0.49562 d33 4.61505 0.00230 0.00968 0.00000 0.00968 4.62473 d34 1.04919 -0.00023 -0.00459 0.00000 -0.00459 1.04460 d35 -1.07006 0.00039 -0.00393 0.00000 -0.00393 -1.07399 d36 3.12851 0.00001 -0.00172 0.00000 -0.00172 3.12679 d37 -4.26083 0.00001 0.00299 0.00000 0.00299 -4.25784 d38 -0.06617 0.00000 0.00329 0.00000 0.00329 -0.06289 d39 -2.15184 -0.00002 0.00327 0.00000 0.00327 -2.14858 d5 10.07164 0.02458 0.04187 0.00000 0.04187 10.11352 d9 6.28319 -0.02759 0.00000 0.00000 0.00000 6.28319 Item Value Threshold Converged? Maximum Force 0.026848 0.002500 NO RMS Force 0.004721 0.001667 NO Maximum Displacement 0.049633 0.010000 NO RMS Displacement 0.006482 0.006667 YES Predicted change in Energy=-2.056829D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.368068( 1) 3 3 N 2 1.339016( 2) 1 121.551( 42) 4 4 C 3 1.347155( 3) 2 119.327( 43) 1 0.340( 82) 0 5 5 C 4 1.360950( 4) 3 121.327( 44) 2 -0.640( 83) 0 6 6 C 1 1.398916( 5) 2 121.200( 45) 3 1.157( 84) 0 7 7 C 6 1.531419( 6) 1 123.563( 46) 2 184.757( 85) 0 8 8 Si 7 1.964620( 7) 6 109.968( 47) 1 579.462( 86) 0 9 9 C 8 1.890724( 8) 7 109.172( 48) 6 274.012( 87) 0 10 10 C 8 1.879856( 9) 7 114.586( 49) 6 156.050( 88) 0 11 11 C 8 1.886499( 10) 7 109.008( 50) 6 35.717( 89) 0 12 12 Si 7 1.938861( 11) 6 116.575( 51) 1 360.000( 90) 0 13 13 C 12 1.884283( 12) 7 109.471( 52) 6 168.818( 91) 0 14 14 C 12 1.901054( 13) 7 110.481( 53) 6 53.236( 92) 0 15 15 C 12 1.883347( 14) 7 110.283( 54) 6 292.096( 93) 0 16 16 C 3 1.495596( 15) 2 121.145( 55) 1 180.117( 94) 0 17 17 H 1 1.063191( 16) 2 117.601( 56) 3 180.334( 95) 0 18 18 H 2 1.068771( 17) 1 121.456( 57) 6 180.645( 96) 0 19 19 H 4 1.069436( 18) 3 116.692( 58) 2 178.826( 97) 0 20 20 H 5 1.065354( 19) 4 117.988( 59) 3 178.840( 98) 0 21 21 H 7 1.096467( 20) 6 104.937( 60) 1 467.528( 99) 0 22 22 H 9 1.088586( 21) 8 108.931( 61) 7 184.043(100) 0 23 23 H 9 1.085680( 22) 8 115.980( 62) 7 63.624(101) 0 24 24 H 9 1.088905( 23) 8 110.642( 63) 7 301.198(102) 0 25 25 H 10 1.089408( 24) 8 106.972( 64) 7 181.370(103) 0 26 26 H 10 1.085060( 25) 8 113.018( 65) 7 63.812(104) 0 27 27 H 10 1.084432( 26) 8 114.149( 66) 7 299.378(105) 0 28 28 H 11 1.088209( 27) 8 108.958( 67) 7 173.310(106) 0 29 29 H 11 1.087893( 28) 8 111.457( 68) 7 55.478(107) 0 30 30 H 11 1.085221( 29) 8 114.279( 69) 7 293.074(108) 0 31 31 H 13 1.087811( 30) 12 108.385( 70) 7 202.656(109) 0 32 32 H 13 1.082088( 31) 12 114.029( 71) 7 83.529(110) 0 33 33 H 13 1.088736( 32) 12 112.259( 72) 7 320.426(111) 0 34 34 H 14 1.087335( 33) 12 108.729( 73) 7 146.390(112) 0 35 35 H 14 1.088499( 34) 12 112.402( 74) 7 28.397(113) 0 36 36 H 14 1.086886( 35) 12 114.220( 75) 7 264.977(114) 0 37 37 H 15 1.088371( 36) 12 112.463( 76) 7 59.851(115) 0 38 38 H 15 1.086611( 37) 12 112.526( 77) 7 -61.535(116) 0 39 39 H 15 1.088261( 38) 12 109.903( 78) 7 179.152(117) 0 40 40 H 16 1.079272( 39) 3 109.000( 79) 2 -243.957(118) 0 41 41 H 16 1.077617( 40) 3 108.795( 80) 2 -3.603(119) 0 42 42 H 16 1.079180( 41) 3 108.992( 81) 2 -123.104(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.368068 3 7 0 1.141081 0.000000 2.068709 4 6 0 2.317920 0.006975 1.413096 5 6 0 2.370336 0.001041 0.053169 6 6 0 1.196333 -0.024165 -0.724686 7 6 0 1.263865 0.080312 -2.251044 8 14 0 2.640797 -1.136278 -2.946530 9 6 0 4.317575 -0.263507 -2.907519 10 6 0 2.390919 -1.659932 -4.734603 11 6 0 2.661725 -2.704298 -1.897839 12 14 0 -0.426765 0.253920 -3.184217 13 6 0 -0.106605 0.708006 -4.984723 14 6 0 -1.434258 1.700152 -2.471910 15 6 0 -1.421901 -1.337976 -3.033987 16 6 0 1.130497 -0.002606 3.564265 17 1 0 -0.942178 0.005500 -0.492592 18 1 0 -0.911673 0.008156 1.925794 19 1 0 3.202425 0.026268 2.013904 20 1 0 3.329264 0.026095 -0.410306 21 1 0 1.658164 1.084207 -2.448436 22 1 0 5.064652 -0.913485 -3.359650 23 1 0 4.690755 0.005869 -1.924220 24 1 0 4.290099 0.647525 -3.503322 25 1 0 3.201417 -2.344672 -4.981654 26 1 0 2.451318 -0.830798 -5.431916 27 1 0 1.463257 -2.191574 -4.915691 28 1 0 3.338500 -3.424856 -2.352778 29 1 0 1.679645 -3.170759 -1.859814 30 1 0 2.995342 -2.553453 -0.876247 31 1 0 -0.999413 1.185897 -5.382022 32 1 0 0.109653 -0.139928 -5.621242 33 1 0 0.707708 1.422773 -5.091250 34 1 0 -2.004597 2.158049 -3.276485 35 1 0 -0.801129 2.479898 -2.052416 36 1 0 -2.155454 1.409760 -1.712391 37 1 0 -1.641263 -1.595194 -1.999448 38 1 0 -0.914582 -2.189604 -3.479048 39 1 0 -2.375443 -1.228604 -3.546925 40 1 0 1.577018 -0.919601 3.917206 41 1 0 0.109857 0.059830 3.904346 42 1 0 1.684413 0.852160 3.920893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368068 0.000000 3 N 2.362546 1.339016 0.000000 4 C 2.714708 2.318367 1.347155 0.000000 5 C 2.370932 2.710619 2.360820 1.360950 0.000000 6 C 1.398916 2.410687 2.794046 2.414340 1.408537 7 C 2.582829 3.834289 4.322244 3.813440 2.557334 8 Si 4.116671 5.184659 5.356576 4.518585 3.219447 9 C 5.211963 6.082066 5.909517 4.768594 3.553505 10 C 5.557728 6.761247 7.113546 6.370095 5.067743 11 C 4.242617 5.006411 5.035781 4.293191 3.348163 12 Si 3.222707 4.579290 5.487791 5.359996 4.285835 13 C 5.035882 6.393011 7.197840 6.877634 5.658214 14 C 3.325350 4.437684 5.490001 5.660296 4.872159 15 C 3.607916 4.815606 5.864858 5.964201 5.069966 16 C 3.739253 2.470084 1.495596 2.457152 3.723576 17 H 1.063191 2.085613 3.301554 3.776226 3.357175 18 H 2.130703 1.068771 2.057739 3.270035 3.778671 19 H 3.783124 3.267005 2.062240 1.069436 2.130139 20 H 3.354554 3.774559 3.306712 2.085180 1.065354 21 H 3.149580 4.300083 4.674129 4.062897 2.817528 22 H 6.145926 6.988310 6.759878 5.583089 4.443313 23 H 5.070093 5.730827 5.342631 4.094878 3.048678 24 H 5.576513 6.523394 6.432972 5.335818 4.092927 25 H 6.368943 7.487691 7.710388 6.870490 5.616271 26 H 6.017050 7.275916 7.659394 6.897379 5.548393 27 H 5.577467 6.813938 7.327254 6.754081 5.506353 28 H 5.330177 6.059696 6.008980 5.196235 4.296824 29 H 4.041513 4.826400 5.077111 4.606227 3.767874 30 H 4.032370 4.530910 4.316385 3.500826 2.789245 31 H 5.601013 6.925958 7.842287 7.652985 6.503875 32 H 5.624052 6.991570 7.760075 7.374275 6.109787 33 H 5.333476 6.651911 7.312805 6.848633 5.590232 34 H 4.405785 5.499769 6.566854 6.730783 5.905871 35 H 3.317244 4.300164 5.187075 5.277649 4.542731 36 H 3.092845 4.015300 5.210689 5.634496 5.058109 37 H 3.039109 4.071677 5.180346 5.466949 4.780599 38 H 4.211247 5.396791 6.308543 6.261556 5.297750 39 H 4.442170 5.595476 6.738751 6.939461 6.082361 40 H 4.321707 3.135404 2.110130 2.770929 4.050645 41 H 3.906350 2.539362 2.106316 3.329364 4.465959 42 H 4.351646 3.174955 2.109969 2.721161 4.019227 6 7 8 9 10 6 C 0.000000 7 C 1.531419 0.000000 8 Si 2.873998 1.964620 0.000000 9 C 3.816307 3.142342 1.890724 0.000000 10 C 4.492461 3.235238 1.879856 3.000041 0.000000 11 C 3.272121 3.135732 1.886499 3.117492 3.035007 12 Si 2.959910 1.938861 3.376253 4.780487 3.742442 13 C 4.514603 3.121729 3.886365 4.983170 3.450698 14 C 3.598064 3.154763 4.987652 6.093381 5.571528 15 C 3.730163 3.136539 4.068641 5.840553 4.187284 16 C 4.289511 5.817429 6.779135 7.218693 8.556087 17 H 2.151273 2.822123 4.490343 5.793897 5.646048 18 H 3.386705 4.710004 6.137533 7.125991 7.619089 19 H 3.395118 4.685159 5.125705 5.054497 7.003154 20 H 2.156561 2.767151 2.873592 2.701240 4.735264 21 H 2.100736 1.096467 2.478754 3.016547 3.646065 22 H 4.764223 4.081988 2.468882 1.088586 3.097827 23 H 3.694695 3.443244 2.559676 1.085680 3.995296 24 H 4.212288 3.323856 2.492422 1.088905 3.232228 25 H 5.246607 4.134112 2.432332 3.143102 1.089408 26 H 4.937981 3.515411 2.511247 3.190191 1.085060 27 H 4.725827 3.507359 2.525440 3.987146 1.084432 28 H 4.336389 4.074391 2.465141 3.355661 3.112227 29 H 3.379817 3.300817 2.498775 4.063062 3.324594 30 H 3.107524 3.438720 2.533804 3.334400 4.006323 31 H 5.289265 4.018429 4.957343 6.041051 4.473505 32 H 5.017024 3.569166 3.814903 5.008610 2.881096 33 H 4.625934 3.190343 3.858160 4.543496 3.530363 34 H 4.638932 4.006416 5.704485 6.780113 6.001970 35 H 3.467427 3.172013 5.071787 5.870145 5.875499 36 H 3.777059 3.708008 5.568612 6.791779 6.263089 37 H 3.484982 3.363092 4.409490 6.172984 4.872756 38 H 4.090427 3.377298 3.746170 5.604637 3.575375 39 H 4.708852 4.078865 5.052887 6.792404 4.931007 40 H 4.742772 6.256612 6.949061 7.383630 8.721487 41 H 4.755568 6.262666 7.400732 8.013173 9.099026 42 H 4.752638 6.234213 7.213186 7.403071 9.040319 11 12 13 14 15 11 C 0.000000 12 Si 4.465937 0.000000 13 C 5.369946 1.884283 0.000000 14 C 6.042003 1.901054 3.010190 0.000000 15 C 4.453500 1.883347 3.117918 3.089709 0.000000 16 C 6.283183 6.930576 8.667214 6.775895 7.199644 17 H 4.722906 2.751765 4.622872 2.651733 2.914404 18 H 5.894637 5.138846 6.992365 4.740859 5.164477 19 H 4.801050 6.343762 7.771437 6.665077 6.980455 20 H 3.180159 4.674852 5.761553 5.453789 5.596245 21 H 3.957659 2.361711 3.112666 3.153254 3.961898 22 H 3.334361 5.616875 5.657915 7.060808 6.508580 23 H 3.385656 5.276185 5.733615 6.378584 6.356261 24 H 4.057572 4.744002 4.639958 5.911014 6.065428 25 H 3.151271 4.811150 4.501318 6.644463 5.116826 26 H 4.005492 3.809479 3.018422 5.501367 4.583570 27 H 3.287346 3.542687 3.297999 5.432604 3.548743 28 H 1.088209 5.329344 5.989694 7.004221 5.242187 29 H 1.087893 4.233135 5.291557 5.813504 3.789111 30 H 1.085221 4.991882 6.094159 6.345128 5.064115 31 H 6.377859 2.454966 1.087811 2.987022 3.472996 32 H 5.191608 2.526253 1.082088 3.960788 3.236489 33 H 5.572142 2.507992 1.088736 3.394982 4.048370 34 H 6.878782 2.474626 2.936507 1.087335 3.552539 35 H 6.236275 2.525093 3.495767 1.088499 3.990613 36 H 6.337592 2.547666 3.924080 1.086886 3.136043 37 H 4.444787 2.509562 4.070844 3.335473 1.088371 38 H 3.943995 2.509123 3.363931 4.051492 1.086611 39 H 5.501838 2.475234 3.311397 3.258696 1.088261 40 H 6.178712 7.471446 9.204783 7.533372 7.582060 41 H 6.915041 7.111495 8.915298 6.762514 7.241589 42 H 6.889207 7.436232 9.085071 7.163318 7.925669 16 17 18 19 20 16 C 0.000000 17 H 4.555670 0.000000 18 H 2.618236 2.418579 0.000000 19 H 2.587922 4.843623 4.115081 0.000000 20 H 4.542314 4.272284 4.841820 2.427527 0.000000 21 H 6.132876 3.427931 5.186119 4.839056 2.840097 22 H 8.015478 6.719119 8.031301 5.764210 3.548663 23 H 6.542093 5.812013 6.797780 4.210032 2.036174 24 H 7.768947 6.070701 7.546026 5.657630 3.297897 25 H 9.099819 6.545560 8.376523 7.386419 5.151126 26 H 9.130265 6.050796 8.133230 7.532527 5.169296 27 H 8.764244 5.493365 7.568687 7.480831 5.357101 28 H 7.183208 5.792395 6.939432 5.567467 3.960095 29 H 6.305505 4.339571 5.581331 5.248384 3.878426 30 H 5.450011 4.711634 5.447756 3.879539 2.642475 31 H 9.272816 5.030223 7.402631 8.584865 6.693321 32 H 9.243079 5.237418 7.617268 8.239437 6.127586 33 H 8.782278 5.087087 7.339104 7.658790 5.543870 34 H 7.828991 3.675904 5.734128 7.723069 6.419523 35 H 6.437477 2.928411 4.684856 6.211578 5.077186 36 H 6.374586 2.220787 4.092416 6.671296 5.804488 37 H 6.416689 2.306850 4.302390 6.495956 5.464438 38 H 7.653337 3.706503 5.834592 7.213345 5.686538 39 H 8.022700 3.592522 5.798521 7.975597 6.629957 40 H 1.079272 5.162216 3.319644 2.675663 4.763619 41 H 1.077617 4.521371 2.227300 3.624758 5.383488 42 H 1.079180 5.205253 3.381187 2.573531 4.706081 21 22 23 24 25 21 H 0.000000 22 H 4.052808 0.000000 23 H 3.261016 1.745127 0.000000 24 H 2.868894 1.748522 1.750945 0.000000 25 H 4.533876 2.854967 4.134134 3.510546 0.000000 26 H 3.632835 3.336262 4.244881 3.047299 1.748485 27 H 4.105616 4.126115 4.918780 4.248094 1.746136 28 H 4.812934 3.209420 3.712429 4.337462 2.845448 29 H 4.295541 4.336250 4.377430 4.908653 3.569887 30 H 4.182391 3.624752 3.243887 4.338684 4.115874 31 H 3.959669 6.728320 6.762165 5.638998 5.502017 32 H 3.736722 5.501383 5.888609 4.752031 3.850841 33 H 2.828862 5.238273 5.282268 3.994502 4.519318 34 H 3.905716 7.708147 7.161581 6.477370 7.091169 35 H 2.855329 6.901543 6.024786 5.602081 6.919341 36 H 3.897619 7.761499 6.991878 6.733022 7.312996 37 H 4.273991 6.876349 6.531731 6.517091 5.736446 38 H 4.289408 6.115061 6.217506 5.927781 4.384440 39 H 4.777631 7.449120 7.354471 6.924681 5.865614 40 H 6.674072 8.069465 6.683870 8.054869 9.157467 41 H 6.618493 8.846636 7.413483 8.526039 9.710838 42 H 6.373609 8.218870 6.627190 7.870860 9.579998 26 27 28 29 30 26 H 0.000000 27 H 1.759108 0.000000 28 H 4.122780 3.406765 0.000000 29 H 4.339448 3.216211 1.749108 0.000000 30 H 4.900778 4.335361 1.748498 1.754859 0.000000 31 H 3.997135 4.205891 7.018038 6.209973 7.088217 32 H 2.448784 2.557205 5.647926 5.079287 6.055352 33 H 2.869636 3.696644 6.157906 5.699770 6.229759 34 H 5.782237 5.799330 7.782721 6.631501 7.277279 35 H 5.741092 5.928612 7.217539 6.174242 6.413360 36 H 6.330665 6.027090 7.346233 5.975858 6.552625 37 H 5.395864 4.300951 5.317005 3.678360 4.865999 38 H 4.121811 2.778141 4.569796 3.211635 4.711100 39 H 5.197024 4.187655 6.236879 4.802297 6.142726 40 H 9.390334 8.924737 6.977953 6.200984 5.259117 41 H 9.666512 9.202911 7.856130 6.791648 6.165172 42 H 9.533914 9.348714 7.770960 7.042760 6.027378 31 32 33 34 35 31 H 0.000000 32 H 1.745011 0.000000 33 H 1.747833 1.755162 0.000000 34 H 2.527600 3.904950 3.345236 0.000000 35 H 3.577713 4.519903 3.553677 1.746501 0.000000 36 H 3.853925 4.776124 4.428833 1.740427 1.759264 37 H 4.425861 4.277954 4.917828 3.981165 4.161130 38 H 3.875890 3.136754 4.275546 4.486787 4.883891 39 H 3.330294 3.415217 4.349778 3.417614 4.297093 40 H 9.876577 9.682099 9.348513 8.605178 7.269701 41 H 9.419933 9.527682 9.117883 7.774174 6.493815 42 H 9.688061 9.721957 9.082856 8.192459 6.671422 36 37 38 39 40 36 H 0.000000 37 H 3.062115 0.000000 38 H 4.197173 1.752313 0.000000 39 H 3.221005 1.751597 1.749927 0.000000 40 H 7.144902 6.769088 7.907309 8.451667 0.000000 41 H 6.204972 6.376544 7.786137 7.959788 1.764089 42 H 6.840277 7.218040 8.412266 8.751018 1.775016 41 42 41 H 0.000000 42 H 1.762750 0.000000 Interatomic angles: C1-C2-N3=121.5506 C2-N3-C4=119.3269 N3-C4-C5=121.327 C2-C1-C6=121.2005 C1-C6-C7=123.5631 C6-C7-Si8=109.968 C7-Si8-C9=109.1719 C7-Si8-C10=114.586 C9-Si8-C10=105.432 C7-Si8-C11=109.0076 C9-Si8-C11=111.2459 C10-Si8-C11=107.3791 C6-C7-Si12=116.5748 Si8-C7-Si12=119.7488 C7-Si12-C13=109.4705 C7-Si12-C14=110.4809 C13-Si12-C14=105.3519 C7-Si12-C15=110.2832 C13-Si12-C15=111.6967 C14-Si12-C15=109.4577 C2-N3-C16=121.145 C4-N3-C16=119.5277 C2-C1-H17=117.6012 C6-C1-H17=121.1931 C1-C2-H18=121.4557 N3-C2-H18=116.9919 N3-C4-H19=116.6922 C5-C4-H19=121.9786 C4-C5-H20=117.9876 C6-C7-H21=104.9367 Si8-C7-H21=104.5486 Si12-C7-H21= 98.3338 Si8-C9-H22=108.9315 Si8-C9-H23=115.9798 H22-C9-H23=106.7635 Si8-C9-H24=110.6425 H22-C9-H24=106.8348 H23-C9-H24=107.2563 Si8-C10-H25=106.9716 Si8-C10-H26=113.0176 H25-C10-H26=107.0462 Si8-C10-H27=114.1488 H25-C10-H27=106.8829 H26-C10-H27=108.3559 Si8-C11-H28=108.9576 Si8-C11-H29=111.4571 H28-C11-H29=106.9852 Si8-C11-H30=114.2788 H28-C11-H30=107.1215 H29-C11-H30=107.7108 Si12-C13-H31=108.3853 Si12-C13-H32=114.0288 H31-C13-H32=107.0639 Si12-C13-H33=112.2587 H31-C13-H33=106.8409 H32-C13-H33=107.9034 Si12-C14-H34=108.7293 Si12-C14-H35=112.4024 H34-C14-H35=106.7738 Si12-C14-H36=114.2195 H34-C14-H36=106.3525 H35-C14-H36=107.9408 Si12-C15-H37=112.4626 Si12-C15-H38=112.5256 H37-C15-H38=107.3496 Si12-C15-H39=109.9031 H37-C15-H39=107.1681 H38-C15-H39=107.1456 N3-C16-H40=108.9996 N3-C16-H41=108.7948 H40-C16-H41=109.7474 N3-C16-H42=108.9923 H40-C16-H42=110.6427 H41-C16-H42=109.6307 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.566736 -1.157866 0.257516 2 6 0 -2.930105 -1.158198 0.370803 3 7 0 -3.663736 -0.099127 0.005948 4 6 0 -3.047414 0.990872 -0.490919 5 6 0 -1.693328 1.042065 -0.617467 6 6 0 -0.879793 -0.038174 -0.223488 7 6 0 0.631206 -0.013968 -0.471560 8 14 0 1.375000 1.716809 0.086036 9 6 0 1.217100 2.948745 -1.339530 10 6 0 3.204889 1.680026 0.515004 11 6 0 0.449652 2.319106 1.615692 12 14 0 1.600287 -1.647680 -0.082907 13 6 0 3.349814 -1.518914 -0.770725 14 6 0 0.810639 -3.120920 -0.988462 15 6 0 1.603665 -1.979476 1.770979 16 6 0 -5.153627 -0.108346 0.136124 17 1 0 -1.047033 -2.034395 0.560800 18 1 0 -3.458262 -2.007653 0.747298 19 1 0 -3.675078 1.804619 -0.786804 20 1 0 -1.263114 1.923013 -1.034393 21 1 0 0.738612 -0.021236 -1.562730 22 1 0 1.694409 3.884068 -1.052535 23 1 0 0.204921 3.194744 -1.645600 24 1 0 1.741761 2.584584 -2.221478 25 1 0 3.478523 2.687098 0.827635 26 1 0 3.834273 1.427918 -0.332152 27 1 0 3.454949 1.016651 1.335611 28 1 0 0.937359 3.215417 1.993800 29 1 0 0.478035 1.580924 2.414312 30 1 0 -0.590361 2.572451 1.437106 31 1 0 3.736751 -2.525313 -0.914855 32 1 0 4.042542 -1.002678 -0.119155 33 1 0 3.375837 -1.028790 -1.742552 34 1 0 1.594985 -3.820444 -1.267325 35 1 0 0.313078 -2.823278 -1.909697 36 1 0 0.098395 -3.682583 -0.389659 37 1 0 0.599233 -2.087700 2.175893 38 1 0 2.096847 -1.191726 2.333957 39 1 0 2.136022 -2.905178 1.980698 40 1 0 -5.448801 0.647082 0.848185 41 1 0 -5.465674 -1.079085 0.484765 42 1 0 -5.591840 0.087881 -0.830362 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5443978 0.3079187 0.2287155 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1417.4276483363 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.65970059 A.U. after 12 cycles Convg = 0.5584D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000692522 -0.008286253 0.000023187 2 6 -0.000232484 -0.000151650 -0.000510788 3 7 0.000045635 0.000076404 0.000188906 4 6 -0.000049532 -0.000103841 -0.000356054 5 6 0.000380831 -0.000323046 0.000098906 6 6 -0.000450513 0.015655124 -0.000818494 7 6 -0.001197892 -0.000413956 0.001351736 8 14 -0.004016937 -0.000822188 -0.002082227 9 6 -0.000390441 0.000368210 0.000064834 10 6 -0.000254306 0.000493889 0.000474507 11 6 0.000212344 0.000216738 -0.000127630 12 14 -0.001072539 -0.004580046 -0.001360057 13 6 0.000834115 0.000488011 0.000992796 14 6 0.002094560 -0.000434919 0.001162634 15 6 -0.001291138 0.000784893 -0.000438132 16 6 -0.000015446 -0.000031854 -0.000042991 17 1 -0.000460330 0.000125808 -0.000229919 18 1 0.000010051 0.000095904 -0.000031470 19 1 0.000001879 -0.000041609 -0.000009009 20 1 -0.000220676 0.000096331 -0.000020666 21 1 0.007494054 -0.000016969 0.002914452 22 1 -0.000090794 -0.000105977 0.000046100 23 1 0.000165448 -0.000202908 -0.000002139 24 1 -0.000081508 -0.000106032 -0.000029714 25 1 -0.000106060 0.000004809 -0.000454418 26 1 -0.000301641 0.000337363 -0.000106991 27 1 -0.001547335 -0.000021167 0.000253571 28 1 0.000048172 0.000008097 0.000021896 29 1 -0.000580034 0.000128229 -0.000220125 30 1 0.000045458 0.000107232 0.000129161 31 1 -0.000028364 -0.000051261 -0.000186516 32 1 0.000929920 -0.001571795 0.000001040 33 1 -0.000017848 0.000025290 -0.000195771 34 1 0.000108823 -0.000290321 -0.000291871 35 1 -0.000278935 0.000133479 0.000358220 36 1 0.000645533 -0.000277783 0.000516360 37 1 -0.000374022 -0.000716205 -0.000816202 38 1 0.001016829 -0.000101327 -0.000374410 39 1 -0.000299689 -0.000495478 0.000069884 40 1 0.000025194 0.000017892 0.000016296 41 1 -0.000014491 0.000012519 0.000030244 42 1 0.000006632 -0.000029637 -0.000009139 ------------------------------------------------------------------- Cartesian Forces: Max 0.015655124 RMS 0.001893106 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000646( 1) 3 N 2 0.000082( 2) 1 -0.000833( 42) 4 C 3 0.000236( 3) 2 -0.000326( 43) 1 -0.001167( 82) 0 5 C 4 -0.000071( 4) 3 0.000185( 44) 2 -0.000518( 83) 0 6 C 1 0.000450( 5) 2 -0.000659( 45) 3 -0.001663( 84) 0 7 C 6 -0.002077( 6) 1 -0.000915( 46) 2 -0.001420( 85) 0 8 Si 7 -0.004366( 7) 6 0.020849( 47) 1 0.021631( 86) 0 9 C 8 -0.000372( 8) 7 -0.000137( 48) 6 -0.000005( 87) 0 10 C 8 -0.000092( 9) 7 -0.010446( 49) 6 -0.002439( 88) 0 11 C 8 -0.000495( 10) 7 -0.001524( 50) 6 0.000913( 89) 0 12 Si 7 -0.002341( 11) 6 0.009250( 51) 1 -0.018574( 90) 0 13 C 12 -0.000560( 12) 7 -0.007193( 52) 6 0.004776( 91) 0 14 C 12 -0.001370( 13) 7 -0.009519( 53) 6 -0.002540( 92) 0 15 C 12 0.000823( 14) 7 0.003724( 54) 6 -0.006582( 93) 0 16 C 3 -0.000006( 15) 2 0.000071( 55) 1 0.000039( 94) 0 17 H 1 0.000515( 16) 2 -0.000020( 56) 3 0.000219( 95) 0 18 H 2 -0.000024( 17) 1 -0.000045( 57) 6 -0.000165( 96) 0 19 H 4 -0.000004( 18) 3 0.000017( 58) 2 0.000075( 97) 0 20 H 5 -0.000187( 19) 4 0.000227( 59) 3 -0.000183( 98) 0 21 H 7 0.002155( 20) 6 -0.006714( 60) 1 0.014087( 99) 0 22 H 9 -0.000018( 21) 8 -0.000267( 61) 7 -0.000130( 100) 0 23 H 9 0.000005( 22) 8 0.000116( 62) 7 0.000471( 101) 0 24 H 9 -0.000070( 23) 8 -0.000213( 63) 7 -0.000107( 102) 0 25 H 10 0.000021( 24) 8 0.000945( 64) 7 -0.000163( 103) 0 26 H 10 0.000310( 25) 8 -0.000163( 65) 7 -0.000637( 104) 0 27 H 10 0.001292( 26) 8 -0.001253( 66) 7 0.001207( 105) 0 28 H 11 0.000015( 27) 8 0.000002( 67) 7 0.000100( 106) 0 29 H 11 0.000461( 28) 8 -0.000892( 68) 7 -0.000040( 107) 0 30 H 11 0.000150( 29) 8 -0.000177( 69) 7 0.000023( 108) 0 31 H 13 0.000069( 30) 12 0.000302( 70) 7 -0.000213( 109) 0 32 H 13 0.001417( 31) 12 -0.001788( 71) 7 -0.001401( 110) 0 33 H 13 0.000022( 32) 12 0.000404( 72) 7 -0.000031( 111) 0 34 H 14 0.000037( 33) 12 -0.000867( 73) 7 0.000085( 112) 0 35 H 14 0.000071( 34) 12 0.000793( 74) 7 -0.000504( 113) 0 36 H 14 0.000007( 35) 12 -0.000817( 75) 7 0.001454( 114) 0 37 H 15 -0.000531( 36) 12 0.002094( 76) 7 -0.000036( 115) 0 38 H 15 0.000708( 37) 12 -0.001673( 77) 7 0.000269( 116) 0 39 H 15 0.000180( 38) 12 0.001141( 78) 7 -0.000030( 117) 0 40 H 16 0.000001( 39) 3 0.000034( 79) 2 0.000059( 118) 0 41 H 16 0.000024( 40) 3 0.000049( 80) 2 -0.000022( 119) 0 42 H 16 -0.000023( 41) 3 -0.000003( 81) 2 -0.000042( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.021631355 RMS 0.004081550 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 3 out of a maximum of 130 on scan point 20 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 2 3 Maximum step size ( 0.071) exceeded in linear search. -- Step size scaled by 0.500 Quartic linear search produced a step of 1.00000. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.58527 -0.00065 0.00025 0.00000 0.00025 2.58552 r2 2.53037 0.00008 -0.00006 0.00000 -0.00006 2.53031 r3 2.54575 0.00024 0.00043 0.00000 0.00043 2.54618 r4 2.57182 -0.00007 -0.00008 0.00000 -0.00008 2.57175 r5 2.64357 0.00045 -0.00066 0.00000 -0.00066 2.64291 r6 2.89396 -0.00208 0.00035 0.00000 0.00035 2.89431 r7 3.71259 -0.00437 -0.00240 0.00000 -0.00240 3.71019 r8 3.57295 -0.00037 0.00006 0.00000 0.00006 3.57301 r9 3.55241 -0.00009 -0.00067 0.00000 -0.00067 3.55175 r10 3.56497 -0.00049 -0.00036 0.00000 -0.00036 3.56460 r11 3.66392 -0.00234 -0.00346 0.00000 -0.00346 3.66046 r12 3.56078 -0.00056 -0.00042 0.00000 -0.00042 3.56036 r13 3.59247 -0.00137 -0.00107 0.00000 -0.00107 3.59140 r14 3.55901 0.00082 0.00070 0.00000 0.00070 3.55971 r15 2.82627 -0.00001 0.00010 0.00000 0.00010 2.82636 r16 2.00914 0.00052 0.00040 0.00000 0.00040 2.00954 r17 2.01968 -0.00002 0.00000 0.00000 0.00000 2.01969 r18 2.02094 0.00000 -0.00002 0.00000 -0.00002 2.02092 r19 2.01323 -0.00019 0.00073 0.00000 0.00073 2.01396 r20 2.07202 0.00215 0.00103 0.00000 0.00103 2.07305 r21 2.05713 -0.00002 -0.00006 0.00000 -0.00006 2.05707 r22 2.05164 0.00000 -0.00003 0.00000 -0.00003 2.05161 r23 2.05773 -0.00007 0.00008 0.00000 0.00008 2.05782 r24 2.05868 0.00002 -0.00005 0.00000 -0.00005 2.05864 r25 2.05047 0.00031 0.00006 0.00000 0.00006 2.05053 r26 2.04928 0.00129 0.00011 0.00000 0.00011 2.04939 r27 2.05642 0.00002 -0.00007 0.00000 -0.00007 2.05634 r28 2.05582 0.00046 -0.00014 0.00000 -0.00014 2.05568 r29 2.05077 0.00015 0.00009 0.00000 0.00009 2.05086 r30 2.05566 0.00007 0.00000 0.00000 0.00000 2.05566 r31 2.04485 0.00142 0.00054 0.00000 0.00054 2.04539 r32 2.05741 0.00002 -0.00009 0.00000 -0.00009 2.05732 r33 2.05477 0.00004 -0.00005 0.00000 -0.00005 2.05472 r34 2.05697 0.00007 0.00042 0.00000 0.00042 2.05738 r35 2.05392 0.00001 -0.00068 0.00000 -0.00068 2.05324 r36 2.05672 -0.00053 -0.00022 0.00000 -0.00022 2.05650 r37 2.05340 0.00071 0.00031 0.00000 0.00031 2.05371 r38 2.05651 0.00018 0.00008 0.00000 0.00008 2.05659 r39 2.03953 0.00000 -0.00002 0.00000 -0.00002 2.03951 r40 2.03640 0.00002 -0.00003 0.00000 -0.00003 2.03638 r41 2.03936 -0.00002 0.00004 0.00000 0.00004 2.03939 a1 2.12146 -0.00083 -0.00018 0.00000 -0.00018 2.12127 a2 2.08265 -0.00033 0.00056 0.00000 0.00056 2.08320 a3 2.11756 0.00019 -0.00027 0.00000 -0.00027 2.11729 a4 2.11535 -0.00066 -0.00065 0.00000 -0.00065 2.11470 a5 2.15658 -0.00092 0.00008 0.00000 0.00008 2.15666 a6 1.91930 0.02085 -0.00163 0.00000 -0.00163 1.91768 a7 1.90541 -0.00014 -0.00353 0.00000 -0.00353 1.90188 a8 1.99990 -0.01045 -0.00271 0.00000 -0.00271 1.99719 a9 1.90254 -0.00152 -0.00053 0.00000 -0.00053 1.90202 a10 2.03461 0.00925 -0.00176 0.00000 -0.00176 2.03285 a11 1.91062 -0.00719 0.00103 0.00000 0.00103 1.91166 a12 1.92825 -0.00952 -0.00928 0.00000 -0.00928 1.91898 a13 1.92481 0.00372 0.00467 0.00000 0.00467 1.92947 a14 2.11438 0.00007 -0.00035 0.00000 -0.00035 2.11403 a15 2.05253 -0.00002 0.00030 0.00000 0.00030 2.05283 a16 2.11980 -0.00004 0.00015 0.00000 0.00015 2.11995 a17 2.03666 0.00002 -0.00008 0.00000 -0.00008 2.03658 a18 2.05927 0.00023 0.00100 0.00000 0.00100 2.06027 a19 1.83149 -0.00671 -0.00500 0.00000 -0.00500 1.82649 a20 1.90121 -0.00027 0.00058 0.00000 0.00058 1.90179 a21 2.02423 0.00012 -0.00190 0.00000 -0.00190 2.02233 a22 1.93108 -0.00021 0.00143 0.00000 0.00143 1.93251 a23 1.86701 0.00094 0.00203 0.00000 0.00203 1.86903 a24 1.97253 -0.00016 0.00083 0.00000 0.00083 1.97336 a25 1.99227 -0.00125 -0.00255 0.00000 -0.00255 1.98973 a26 1.90167 0.00000 0.00062 0.00000 0.00062 1.90229 a27 1.94529 -0.00089 0.00068 0.00000 0.00068 1.94597 a28 1.99454 -0.00018 -0.00165 0.00000 -0.00165 1.99289 a29 1.89168 0.00030 -0.00037 0.00000 -0.00037 1.89131 a30 1.99018 -0.00179 -0.00247 0.00000 -0.00247 1.98771 a31 1.95928 0.00040 0.00274 0.00000 0.00274 1.96202 a32 1.89768 -0.00087 0.00257 0.00000 0.00257 1.90026 a33 1.96179 0.00079 -0.00337 0.00000 -0.00337 1.95842 a34 1.99351 -0.00082 0.00146 0.00000 0.00146 1.99497 a35 1.96284 0.00209 0.00346 0.00000 0.00346 1.96630 a36 1.96394 -0.00167 -0.00240 0.00000 -0.00240 1.96154 a37 1.91817 0.00114 0.00017 0.00000 0.00017 1.91834 a38 1.90240 0.00003 -0.00003 0.00000 -0.00003 1.90237 a39 1.89883 0.00005 -0.00011 0.00000 -0.00011 1.89872 a40 1.90227 0.00000 0.00007 0.00000 0.00007 1.90235 d1 0.00594 -0.00117 -0.00140 0.00000 -0.00140 0.00454 d2 -0.01116 -0.00052 0.00107 0.00000 0.00107 -0.01010 d3 0.02020 -0.00166 -0.00069 0.00000 -0.00069 0.01951 d4 3.22461 -0.00142 0.00023 0.00000 0.00023 3.22485 d6 4.78241 -0.00001 -0.00661 0.00000 -0.00661 4.77581 d7 2.72359 -0.00244 -0.00744 0.00000 -0.00744 2.71615 d8 0.62338 0.00091 -0.01158 0.00000 -0.01158 0.61180 d10 2.94643 0.00478 0.00162 0.00000 0.00162 2.94805 d11 0.92914 -0.00254 -0.00116 0.00000 -0.00116 0.92798 d12 5.09803 -0.00658 -0.00272 0.00000 -0.00272 5.09531 d13 3.14363 0.00004 -0.00125 0.00000 -0.00125 3.14238 d14 3.14743 0.00022 -0.00425 0.00000 -0.00425 3.14317 d15 3.15284 -0.00017 0.00060 0.00000 0.00060 3.15344 d16 3.12109 0.00007 0.00041 0.00000 0.00041 3.12151 d17 3.12135 -0.00018 0.00100 0.00000 0.00100 3.12235 d18 8.15990 0.01409 0.04963 0.00000 0.04963 8.20953 d19 3.21216 -0.00013 -0.00088 0.00000 -0.00088 3.21128 d20 1.11045 0.00047 -0.00026 0.00000 -0.00026 1.11019 d21 5.25690 -0.00011 0.00017 0.00000 0.00017 5.25706 d22 3.16551 -0.00016 0.00427 0.00000 0.00427 3.16978 d23 1.11372 -0.00064 0.00184 0.00000 0.00184 1.11557 d24 5.22513 0.00121 0.00355 0.00000 0.00355 5.22869 d25 3.02484 0.00010 0.00099 0.00000 0.00099 3.02583 d26 0.96827 -0.00004 0.00046 0.00000 0.00046 0.96873 d27 5.11511 0.00002 0.00045 0.00000 0.00045 5.11556 d28 3.53702 -0.00021 -0.00539 0.00000 -0.00539 3.53163 d29 1.45786 -0.00140 -0.00323 0.00000 -0.00323 1.45463 d30 5.59248 -0.00003 -0.00397 0.00000 -0.00397 5.58852 d31 2.55499 0.00008 0.00433 0.00000 0.00433 2.55932 d32 0.49562 -0.00050 0.00487 0.00000 0.00487 0.50049 d33 4.62473 0.00145 0.00968 0.00000 0.00968 4.63441 d34 1.04460 -0.00004 -0.00459 0.00000 -0.00459 1.04001 d35 -1.07399 0.00027 -0.00393 0.00000 -0.00393 -1.07793 d36 3.12679 -0.00003 -0.00172 0.00000 -0.00172 3.12506 d37 -4.25784 0.00006 0.00299 0.00000 0.00299 -4.25486 d38 -0.06289 -0.00002 0.00329 0.00000 0.00329 -0.05960 d39 -2.14858 -0.00004 0.00327 0.00000 0.00327 -2.14531 d5 10.11352 0.02163 0.04187 0.00000 0.04187 10.15539 d9 6.28319 -0.01857 0.00000 0.00000 0.00000 6.28319 Item Value Threshold Converged? Maximum Force 0.021631 0.002500 NO RMS Force 0.003728 0.001667 NO Maximum Displacement 0.049633 0.010000 NO RMS Displacement 0.006482 0.006667 YES Predicted change in Energy=-1.570813D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.368198( 1) 3 3 N 2 1.338983( 2) 1 121.540( 42) 4 4 C 3 1.347381( 3) 2 119.359( 43) 1 0.260( 82) 0 5 5 C 4 1.360910( 4) 3 121.312( 44) 2 -0.579( 83) 0 6 6 C 1 1.398569( 5) 2 121.163( 45) 3 1.118( 84) 0 7 7 C 6 1.531603( 6) 1 123.568( 46) 2 184.770( 85) 0 8 8 Si 7 1.963350( 7) 6 109.875( 47) 1 581.861( 86) 0 9 9 C 8 1.890756( 8) 7 108.970( 48) 6 273.634( 87) 0 10 10 C 8 1.879503( 9) 7 114.431( 49) 6 155.624( 88) 0 11 11 C 8 1.886307( 10) 7 108.977( 50) 6 35.054( 89) 0 12 12 Si 7 1.937030( 11) 6 116.474( 51) 1 360.000( 90) 0 13 13 C 12 1.884060( 12) 7 109.530( 52) 6 168.911( 91) 0 14 14 C 12 1.900486( 13) 7 109.949( 53) 6 53.170( 92) 0 15 15 C 12 1.883717( 14) 7 110.551( 54) 6 291.940( 93) 0 16 16 C 3 1.495647( 15) 2 121.125( 55) 1 180.045( 94) 0 17 17 H 1 1.063401( 16) 2 117.618( 56) 3 180.091( 95) 0 18 18 H 2 1.068772( 17) 1 121.464( 57) 6 180.679( 96) 0 19 19 H 4 1.069425( 18) 3 116.687( 58) 2 178.849( 97) 0 20 20 H 5 1.065739( 19) 4 118.045( 59) 3 178.898( 98) 0 21 21 H 7 1.097013( 20) 6 104.650( 60) 1 470.371( 99) 0 22 22 H 9 1.088556( 21) 8 108.964( 61) 7 183.993(100) 0 23 23 H 9 1.085664( 22) 8 115.871( 62) 7 63.609(101) 0 24 24 H 9 1.088950( 23) 8 110.725( 63) 7 301.208(102) 0 25 25 H 10 1.089383( 24) 8 107.088( 64) 7 181.615(103) 0 26 26 H 10 1.085093( 25) 8 113.065( 65) 7 63.917(104) 0 27 27 H 10 1.084488( 26) 8 114.003( 66) 7 299.582(105) 0 28 28 H 11 1.088171( 27) 8 108.993( 67) 7 173.367(106) 0 29 29 H 11 1.087818( 28) 8 111.496( 68) 7 55.504(107) 0 30 30 H 11 1.085268( 29) 8 114.184( 69) 7 293.100(108) 0 31 31 H 13 1.087811( 30) 12 108.364( 70) 7 202.347(109) 0 32 32 H 13 1.082376( 31) 12 113.887( 71) 7 83.344(110) 0 33 33 H 13 1.088686( 32) 12 112.416( 72) 7 320.198(111) 0 34 34 H 14 1.087311( 33) 12 108.877( 73) 7 146.638(112) 0 35 35 H 14 1.088719( 34) 12 112.209( 74) 7 28.676(113) 0 36 36 H 14 1.086525( 35) 12 114.303( 75) 7 265.532(114) 0 37 37 H 15 1.088253( 36) 12 112.661( 76) 7 59.588(115) 0 38 38 H 15 1.086774( 37) 12 112.388( 77) 7 -61.761(116) 0 39 39 H 15 1.088303( 38) 12 109.913( 78) 7 179.053(117) 0 40 40 H 16 1.079264( 39) 3 108.998( 79) 2 -243.785(118) 0 41 41 H 16 1.077603( 40) 3 108.788( 80) 2 -3.415(119) 0 42 42 H 16 1.079199( 41) 3 108.996( 81) 2 -122.917(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.368198 3 7 0 1.141181 0.000000 2.068612 4 6 0 2.318466 0.005330 1.413321 5 6 0 2.371007 -0.001024 0.053441 6 6 0 1.196521 -0.023344 -0.723732 7 6 0 1.265118 0.081462 -2.250204 8 14 0 2.589120 -1.189474 -2.947686 9 6 0 4.296146 -0.376987 -2.917919 10 6 0 2.304817 -1.707310 -4.731936 11 6 0 2.559902 -2.749363 -1.887476 12 14 0 -0.424984 0.254020 -3.180722 13 6 0 -0.108838 0.706022 -4.982229 14 6 0 -1.420346 1.700901 -2.454333 15 6 0 -1.423478 -1.336964 -3.038692 16 6 0 1.130349 -0.001005 3.564220 17 1 0 -0.942231 0.001491 -0.492971 18 1 0 -0.911601 0.006985 1.926059 19 1 0 3.202707 0.024295 2.014510 20 1 0 3.329921 0.021757 -0.411063 21 1 0 1.708061 1.066767 -2.441032 22 1 0 5.018346 -1.054514 -3.369959 23 1 0 4.680786 -0.118662 -1.936091 24 1 0 4.300286 0.532995 -3.516023 25 1 0 3.082222 -2.427653 -4.983934 26 1 0 2.394060 -0.883877 -5.432950 27 1 0 1.353329 -2.198991 -4.902329 28 1 0 3.206051 -3.498149 -2.341267 29 1 0 1.561794 -3.179115 -1.838069 30 1 0 2.907220 -2.601901 -0.869914 31 1 0 -1.004695 1.178304 -5.379372 32 1 0 0.109091 -0.144147 -5.615677 33 1 0 0.702110 1.423731 -5.094006 34 1 0 -1.998227 2.164862 -3.249970 35 1 0 -0.777441 2.475815 -2.040217 36 1 0 -2.131350 1.412854 -1.684892 37 1 0 -1.642100 -1.604043 -2.006623 38 1 0 -0.917092 -2.185280 -3.491474 39 1 0 -2.377198 -1.222963 -3.550380 40 1 0 1.578951 -0.916575 3.918197 41 1 0 0.109467 0.059117 3.903945 42 1 0 1.681966 0.855585 3.920090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368198 0.000000 3 N 2.362510 1.338983 0.000000 4 C 2.715288 2.318911 1.347381 0.000000 5 C 2.371609 2.711136 2.360802 1.360910 0.000000 6 C 1.398569 2.410058 2.792990 2.413831 1.408514 7 C 2.582746 3.834057 4.321362 3.812710 2.556672 8 Si 4.099664 5.171581 5.354870 4.529812 3.235236 9 C 5.207038 6.080279 5.912818 4.776718 3.560406 10 C 5.533382 6.740826 7.107490 6.379461 5.080908 11 C 4.204125 4.971067 5.022191 4.306030 3.369897 12 Si 3.219026 4.575785 5.483877 5.356641 4.282805 13 C 5.033181 6.390480 7.195511 6.876470 5.657518 14 C 3.306690 4.418392 5.469143 5.640250 4.853847 15 C 3.612120 4.820212 5.869371 5.968612 5.073868 16 C 3.739165 2.469859 1.495647 2.457240 3.723547 17 H 1.063401 2.086085 3.301866 3.777051 3.357993 18 H 2.130908 1.068772 2.057738 3.270510 3.779190 19 H 3.783672 3.267360 2.062379 1.069425 2.130296 20 H 3.355268 3.775529 3.307544 2.086070 1.065739 21 H 3.164506 4.308793 4.668644 4.044166 2.793218 22 H 6.136157 6.981828 6.761839 5.593961 4.453977 23 H 5.066783 5.730809 5.346077 4.100548 3.050764 24 H 5.580229 6.529330 6.438336 5.338958 4.092477 25 H 6.342964 7.466135 7.707110 6.886771 5.636444 26 H 6.002475 7.264184 7.656656 6.904190 5.557017 27 H 5.540748 6.781340 7.312632 6.758547 5.516011 28 H 5.291252 6.022951 5.995646 5.211441 4.319932 29 H 3.990548 4.777669 5.054290 4.613544 3.785881 30 H 3.997320 4.497884 4.303919 3.515317 2.811524 31 H 5.597808 6.922970 7.840004 7.652447 6.503970 32 H 5.618586 6.986215 7.754631 7.369566 6.105379 33 H 5.335623 6.654326 7.315935 6.853451 5.595655 34 H 4.386552 5.477865 6.544450 6.711460 5.890143 35 H 3.300994 4.283850 5.166551 5.254985 4.520051 36 H 3.062298 3.982483 5.176332 5.601867 5.029122 37 H 3.048931 4.081527 5.189138 5.474686 4.787333 38 H 4.219822 5.406748 6.318742 6.270935 5.305562 39 H 4.444312 5.598135 6.741491 6.942355 6.084908 40 H 4.322668 3.136190 2.110145 2.769692 4.049929 41 H 3.905927 2.538797 2.106270 3.329531 4.465933 42 H 4.350648 3.173829 2.110081 2.722490 4.019892 6 7 8 9 10 6 C 0.000000 7 C 1.531603 0.000000 8 Si 2.871440 1.963350 0.000000 9 C 3.814079 3.137379 1.890756 0.000000 10 C 4.486621 3.231049 1.879503 3.004298 0.000000 11 C 3.262559 3.133945 1.886307 3.115209 3.040049 12 Si 2.956858 1.937030 3.350046 4.770357 3.702013 13 C 4.513395 3.121184 3.874435 4.983791 3.422360 14 C 3.579943 3.142605 4.967241 6.100066 5.538972 15 C 3.734841 3.140413 4.016339 5.800883 4.111498 16 C 4.288521 5.816571 6.778303 7.223695 8.550852 17 H 2.151309 2.822527 4.462563 5.784826 5.606439 18 H 3.386221 4.710078 6.118820 7.122653 7.590327 19 H 3.394852 4.684582 5.145204 5.068086 7.022763 20 H 2.156662 2.765758 2.906945 2.716048 4.765549 21 H 2.097411 1.097013 2.474589 3.001671 3.646898 22 H 4.761531 4.078113 2.469345 1.088556 3.105537 23 H 3.690394 3.435914 2.558326 1.085664 3.998222 24 H 4.211859 3.319400 2.493590 1.088950 3.237176 25 H 5.242699 4.131683 2.433627 3.153928 1.089383 26 H 4.934709 3.512301 2.511568 3.193783 1.085093 27 H 4.713672 3.498859 2.523278 3.989706 1.084488 28 H 4.327690 4.072976 2.465426 3.355963 3.120036 29 H 3.366610 3.299884 2.499064 4.061364 3.330580 30 H 3.097873 3.435424 2.532444 3.327714 4.009788 31 H 5.288128 4.018309 4.943175 6.047859 4.438334 32 H 5.012807 3.565629 3.789648 4.986336 2.836493 33 H 4.630094 3.194664 3.872511 4.571109 3.535984 34 H 4.623477 3.998688 5.690932 6.796351 5.975460 35 H 3.446078 3.154214 5.058812 5.886436 5.851854 36 H 3.749829 3.691636 5.536208 6.785027 6.220890 37 H 3.493163 3.369300 4.354388 6.131794 4.797516 38 H 4.098991 3.382442 3.685222 5.547679 3.485384 39 H 4.711740 4.081477 5.002868 6.756420 4.853034 40 H 4.742532 6.256496 6.945161 7.376096 8.716476 41 H 4.754353 6.261755 7.392734 8.016003 9.083957 42 H 4.751131 6.232620 7.222987 7.423714 9.045105 11 12 13 14 15 11 C 0.000000 12 Si 4.427453 0.000000 13 C 5.351575 1.884060 0.000000 14 C 5.997379 1.900486 3.016636 0.000000 15 C 4.380353 1.883717 3.111174 3.093559 0.000000 16 C 6.270413 6.926640 8.664714 6.754666 7.204532 17 H 4.666560 2.748694 4.619994 2.638850 2.916120 18 H 5.847379 5.135858 6.989816 4.723983 5.168847 19 H 4.830308 6.340611 7.770807 6.644861 6.984946 20 H 3.232930 4.671645 5.760976 5.436866 5.598693 21 H 3.949039 2.399496 3.144669 3.192058 3.992701 22 H 3.333799 5.601599 5.655697 7.063103 6.456517 23 H 3.379513 5.268481 5.735814 6.387738 6.321553 24 H 4.056473 4.745359 4.649739 5.934376 6.040369 25 H 3.156639 4.769008 4.472448 6.611880 5.027415 26 H 4.009729 3.783431 2.999238 5.486613 4.528946 27 H 3.293640 3.484766 3.253217 5.375417 3.453533 28 H 1.088171 5.288466 5.969776 6.960348 5.156517 29 H 1.087818 4.187651 5.269823 5.752173 3.707677 30 H 1.085268 4.959809 6.078659 6.304943 5.005858 31 H 6.350296 2.454471 1.087811 3.000287 3.461320 32 H 5.166538 2.524437 1.082376 3.967049 3.226830 33 H 5.581035 2.509826 1.088686 3.398458 4.045229 34 H 6.839776 2.476127 2.949360 1.087311 3.554962 35 H 6.201909 2.522171 3.497803 1.088719 3.993945 36 H 6.274786 2.547957 3.932250 1.086525 3.145688 37 H 4.356923 2.512424 4.067127 3.342495 1.088253 38 H 3.870464 2.507772 3.351902 4.053557 1.086774 39 H 5.428638 2.475735 3.304032 3.265863 1.088303 40 H 6.166621 7.468647 9.203207 7.513727 7.588782 41 H 6.887144 7.107469 8.912363 6.742661 7.245631 42 H 6.891607 7.431194 9.081884 7.139479 7.929420 16 17 18 19 20 16 C 0.000000 17 H 4.555919 0.000000 18 H 2.617861 2.419230 0.000000 19 H 2.587838 4.844429 4.115295 0.000000 20 H 4.543293 4.272986 4.842816 2.428908 0.000000 21 H 6.126740 3.457428 5.201659 4.813789 2.800580 22 H 8.019304 6.702290 8.021151 5.783847 3.572703 23 H 6.547738 5.806493 6.797557 4.220475 2.042123 24 H 7.775827 6.074975 7.553589 5.661294 3.292984 25 H 9.097767 6.501209 8.344225 7.416521 5.193469 26 H 9.128280 6.026451 8.116406 7.546082 5.188001 27 H 8.750047 5.436374 7.524834 7.497057 5.386104 28 H 7.170309 5.733404 6.888476 5.601823 4.016314 29 H 6.282616 4.265640 5.517026 5.272267 3.925329 30 H 5.439070 4.662404 5.404364 3.912049 2.696814 31 H 9.270222 5.026501 7.399323 8.585072 6.694071 32 H 9.237639 5.231502 7.611994 8.235205 6.122850 33 H 8.785110 5.088827 7.341155 7.664360 5.549854 34 H 7.804624 3.660102 5.712133 7.703667 6.406360 35 H 6.417478 2.922911 4.673807 6.188081 5.054401 36 H 6.339627 2.196958 4.062417 6.638210 5.777826 37 H 6.425768 2.314886 4.312195 6.503319 5.469007 38 H 7.664587 3.711283 5.844290 7.222938 5.691842 39 H 8.025809 3.592515 5.801046 7.978659 6.631429 40 H 1.079264 5.163100 3.320304 2.673171 4.763282 41 H 1.077603 4.521311 2.226506 3.624819 5.384423 42 H 1.079199 5.204901 3.379774 2.575835 4.708493 21 22 23 24 25 21 H 0.000000 22 H 4.039891 0.000000 23 H 3.239953 1.745206 0.000000 24 H 2.856597 1.748464 1.750891 0.000000 25 H 4.534936 2.870366 4.144417 3.521914 0.000000 26 H 3.636919 3.342442 4.247669 3.052185 1.748837 27 H 4.104753 4.134046 4.919178 4.250900 1.745857 28 H 4.805454 3.211537 3.709440 4.339069 2.853941 29 H 4.290976 4.336862 4.370823 4.908628 3.573914 30 H 4.167195 3.619597 3.232452 4.332446 4.121425 31 H 4.000666 6.730545 6.772222 5.659621 5.464631 32 H 3.755183 5.474742 5.868595 4.736369 3.801712 33 H 2.859657 5.267250 5.308603 4.028686 4.528820 34 H 3.949274 7.720820 7.179831 6.511915 7.064615 35 H 2.885098 6.915387 6.044369 5.633459 6.899744 36 H 3.928435 7.748903 6.986690 6.744859 7.267359 37 H 4.306451 6.820719 6.495400 6.492855 5.644638 38 H 4.309370 6.043411 6.166552 5.883082 4.275593 39 H 4.812781 7.399662 7.323971 6.904590 5.771623 40 H 6.662590 8.060129 6.673135 8.048263 9.153748 41 H 6.620392 8.845730 7.418530 8.534837 9.696169 42 H 6.364679 8.241645 6.651085 7.890211 9.592810 26 27 28 29 30 26 H 0.000000 27 H 1.759036 0.000000 28 H 4.129437 3.417517 0.000000 29 H 4.345567 3.223940 1.748878 0.000000 30 H 4.902676 4.340194 1.748554 1.755184 0.000000 31 H 3.975801 4.146561 6.987823 6.173718 7.065992 32 H 2.408666 2.505869 5.618029 5.058824 6.032607 33 H 2.881429 3.685776 6.170267 5.703190 6.237883 34 H 5.775153 5.745122 7.744672 6.574595 7.242244 35 H 5.732066 5.880959 7.186591 6.122999 6.381969 36 H 6.308902 5.961569 7.282625 5.894824 6.493815 37 H 5.343121 4.208524 5.215765 3.574102 4.794178 38 H 4.052987 2.673109 4.477378 3.141072 4.655267 39 H 5.140424 4.086225 6.149073 4.719555 6.083703 40 H 9.386661 8.916118 6.963682 6.184980 5.246964 41 H 9.658478 9.175876 7.825960 6.750269 6.139884 42 H 9.540029 9.342029 7.777045 7.032044 6.033208 31 32 33 34 35 31 H 0.000000 32 H 1.745060 0.000000 33 H 1.747813 1.755578 0.000000 34 H 2.548481 3.920317 3.352844 0.000000 35 H 3.589586 4.520404 3.552686 1.746571 0.000000 36 H 3.869566 4.784861 4.432908 1.741466 1.757615 37 H 4.418504 4.268869 4.918808 3.984643 4.170612 38 H 3.858177 3.119537 4.267890 4.488976 4.883795 39 H 3.315880 3.407482 4.343951 3.422166 4.303576 40 H 9.874641 9.677391 9.352309 8.583360 7.250075 41 H 9.416682 9.521792 9.120116 7.749518 6.477661 42 H 9.685158 9.716185 9.084979 8.165034 6.648240 36 37 38 39 40 36 H 0.000000 37 H 3.073197 0.000000 38 H 4.205321 1.751644 0.000000 39 H 3.238520 1.751792 1.749696 0.000000 40 H 7.112466 6.778736 7.921052 8.457223 0.000000 41 H 6.171626 6.385053 7.796369 7.962047 1.763962 42 H 6.802041 7.226694 8.422188 8.752433 1.775153 41 42 41 H 0.000000 42 H 1.762775 0.000000 Interatomic angles: C1-C2-N3=121.5401 C2-N3-C4=119.3589 N3-C4-C5=121.3115 C2-C1-C6=121.1634 C1-C6-C7=123.5677 C6-C7-Si8=109.8749 C7-Si8-C9=108.9697 C7-Si8-C10=114.4306 C9-Si8-C10=105.6587 C7-Si8-C11=108.9775 C9-Si8-C11=111.1303 C10-Si8-C11=107.6612 C6-C7-Si12=116.474 Si8-C7-Si12=118.3856 C7-Si12-C13=109.5298 C7-Si12-C14=109.9493 C13-Si12-C14=105.706 C7-Si12-C15=110.5506 C13-Si12-C15=111.3255 C14-Si12-C15=109.6684 C2-N3-C16=121.1251 C4-N3-C16=119.5157 C2-C1-H17=117.6183 C6-C1-H17=121.2102 C1-C2-H18=121.4641 N3-C2-H18=116.9944 N3-C4-H19=116.6874 C5-C4-H19=121.9985 C4-C5-H20=118.0446 C6-C7-H21=104.65 Si8-C7-H21=104.3195 Si12-C7-H21=100.8783 Si8-C9-H22=108.9645 Si8-C9-H23=115.8711 H22-C9-H23=106.7737 Si8-C9-H24=110.7247 H22-C9-H24=106.8286 H23-C9-H24=107.2495 Si8-C10-H25=107.0877 Si8-C10-H26=113.0653 H25-C10-H26=107.0769 Si8-C10-H27=114.0029 H25-C10-H27=106.856 H26-C10-H27=108.3429 Si8-C11-H28=108.9929 Si8-C11-H29=111.4959 H28-C11-H29=106.973 Si8-C11-H30=114.1841 H28-C11-H30=107.1259 H29-C11-H30=107.7421 Si12-C13-H31=108.3642 Si12-C13-H32=113.8875 H31-C13-H32=107.0478 Si12-C13-H33=112.4157 H31-C13-H33=106.8427 H32-C13-H33=107.9235 Si12-C14-H34=108.8768 Si12-C14-H35=112.2091 H34-C14-H35=106.7661 Si12-C14-H36=114.3031 H34-C14-H36=106.4711 H35-C14-H36=107.8035 Si12-C15-H37=112.6607 Si12-C15-H38=112.3881 H37-C15-H38=107.2869 Si12-C15-H39=109.913 H37-C15-H39=107.1908 H38-C15-H39=107.1103 N3-C16-H40=108.9977 N3-C16-H41=108.7884 H40-C16-H41=109.7373 N3-C16-H42=108.9964 H40-C16-H42=110.6546 H41-C16-H42=109.6327 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.562246 -1.148377 0.264692 2 6 0 -2.924881 -1.150293 0.387937 3 7 0 -3.663829 -0.099639 0.009840 4 6 0 -3.054333 0.984114 -0.509226 5 6 0 -1.701364 1.036903 -0.646201 6 6 0 -0.882921 -0.035668 -0.241657 7 6 0 0.626214 -0.011012 -0.501874 8 14 0 1.377660 1.703580 0.089940 9 6 0 1.219109 2.961126 -1.313056 10 6 0 3.207670 1.645160 0.514420 11 6 0 0.451462 2.280877 1.628458 12 14 0 1.600004 -1.634197 -0.090667 13 6 0 3.345445 -1.515849 -0.790030 14 6 0 0.793341 -3.114296 -0.968419 15 6 0 1.625966 -1.936758 1.768412 16 6 0 -5.152880 -0.111324 0.149672 17 1 0 -1.037236 -2.016561 0.583191 18 1 0 -3.447993 -1.993855 0.784208 19 1 0 -3.686706 1.790764 -0.814332 20 1 0 -1.275400 1.912377 -1.079676 21 1 0 0.718946 0.014846 -1.594655 22 1 0 1.698997 3.890373 -1.011124 23 1 0 0.206022 3.213901 -1.610420 24 1 0 1.739585 2.612431 -2.203745 25 1 0 3.489858 2.641626 0.852327 26 1 0 3.834689 1.408641 -0.339004 27 1 0 3.452421 0.959493 1.318205 28 1 0 0.941729 3.167714 2.025038 29 1 0 0.473891 1.527893 2.413225 30 1 0 -0.586717 2.542257 1.450496 31 1 0 3.734511 -2.524241 -0.912937 32 1 0 4.038528 -0.984012 -0.151028 33 1 0 3.368174 -1.047066 -1.772356 34 1 0 1.568436 -3.825875 -1.242516 35 1 0 0.293690 -2.823319 -1.890911 36 1 0 0.076567 -3.658737 -0.359851 37 1 0 0.628046 -2.035963 2.191034 38 1 0 2.128503 -1.140071 2.310468 39 1 0 2.160755 -2.859192 1.986401 40 1 0 -5.446179 0.657097 0.848467 41 1 0 -5.459161 -1.075921 0.519771 42 1 0 -5.597947 0.063895 -0.817740 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5498428 0.3075498 0.2296734 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1419.2225237887 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.66126420 A.U. after 12 cycles Convg = 0.5740D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000906984 -0.008800696 0.000449145 2 6 -0.000170808 -0.000306149 -0.000759435 3 7 0.000109264 0.000150662 0.000394462 4 6 -0.000106124 -0.000009732 -0.000477627 5 6 0.000546759 0.000021917 0.000120177 6 6 -0.000308949 0.014996615 -0.001433162 7 6 -0.000220882 -0.002523868 0.002604579 8 14 -0.002507628 -0.000266441 -0.000944832 9 6 -0.000325465 0.000263440 -0.000252096 10 6 -0.000243623 -0.000039979 0.000447854 11 6 0.000086256 0.000001411 -0.000545732 12 14 -0.000410080 -0.001382493 -0.001007244 13 6 0.000476329 0.000440954 0.000713805 14 6 0.001688844 -0.000063301 0.000580207 15 6 -0.000576486 0.000410449 -0.000012023 16 6 -0.000005083 -0.000040596 -0.000090938 17 1 -0.000171296 0.000338806 -0.000041058 18 1 0.000014547 0.000157869 -0.000032160 19 1 0.000004936 -0.000128534 -0.000003542 20 1 -0.000320766 0.000122888 -0.000035612 21 1 0.004603518 -0.000799291 0.001226540 22 1 0.000006062 -0.000078616 0.000075400 23 1 0.000133424 -0.000366972 0.000062551 24 1 -0.000152348 -0.000159289 -0.000063209 25 1 -0.000030563 0.000061080 -0.000366030 26 1 -0.000165154 0.000281025 0.000084588 27 1 -0.001286327 -0.000001515 0.000076317 28 1 0.000085551 -0.000051521 0.000059448 29 1 -0.000613290 0.000078886 -0.000143106 30 1 0.000079462 0.000276997 0.000133625 31 1 -0.000102960 0.000052074 -0.000229879 32 1 0.000687054 -0.001074004 0.000057232 33 1 -0.000016669 -0.000039327 0.000007421 34 1 -0.000103180 -0.000269518 -0.000226304 35 1 -0.000203181 -0.000021953 0.000140502 36 1 0.000204349 -0.000291963 0.000306672 37 1 -0.000432296 -0.000585727 -0.000699587 38 1 0.000777343 -0.000101360 -0.000324333 39 1 -0.000156087 -0.000255021 0.000079270 40 1 0.000046973 0.000028781 0.000030159 41 1 -0.000021338 0.000023235 0.000043928 42 1 0.000006895 -0.000049222 -0.000005974 ------------------------------------------------------------------- Cartesian Forces: Max 0.014996615 RMS 0.001704822 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000817( 1) 3 N 2 0.000210( 2) 1 -0.001061( 42) 4 C 3 0.000302( 3) 2 -0.000495( 43) 1 0.000562( 82) 0 5 C 4 -0.000076( 4) 3 0.000248( 44) 2 0.000293( 83) 0 6 C 1 0.000479( 5) 2 -0.001394( 45) 3 -0.000292( 84) 0 7 C 6 -0.002223( 6) 1 0.001229( 46) 2 -0.000903( 85) 0 8 Si 7 -0.002838( 7) 6 0.014248( 47) 1 0.018147( 86) 0 9 C 8 -0.000455( 8) 7 0.000982( 48) 6 -0.000259( 87) 0 10 C 8 -0.000052( 9) 7 -0.007354( 49) 6 -0.002571( 88) 0 11 C 8 -0.000526( 10) 7 -0.001135( 50) 6 0.001514( 89) 0 12 Si 7 -0.001588( 11) 6 0.008798( 51) 1 -0.009140( 90) 0 13 C 12 -0.000498( 12) 7 -0.004949( 52) 6 0.002634( 91) 0 14 C 12 -0.001017( 13) 7 -0.005019( 53) 6 -0.001281( 92) 0 15 C 12 0.000582( 14) 7 0.001812( 54) 6 -0.005116( 93) 0 16 C 3 -0.000023( 15) 2 0.000165( 55) 1 0.000043( 94) 0 17 H 1 0.000171( 16) 2 -0.000087( 56) 3 0.000603( 95) 0 18 H 2 -0.000028( 17) 1 -0.000041( 57) 6 -0.000272( 96) 0 19 H 4 0.000000( 18) 3 0.000013( 58) 2 0.000232( 97) 0 20 H 5 -0.000270( 19) 4 0.000342( 59) 3 -0.000234( 98) 0 21 H 7 0.000928( 20) 6 -0.002797( 60) 1 0.009115( 99) 0 22 H 9 0.000022( 21) 8 -0.000074( 61) 7 -0.000196( 100) 0 23 H 9 0.000017( 22) 8 -0.000099( 62) 7 0.000724( 101) 0 24 H 9 -0.000099( 23) 8 -0.000378( 63) 7 -0.000182( 102) 0 25 H 10 0.000022( 24) 8 0.000708( 64) 7 -0.000278( 103) 0 26 H 10 0.000145( 25) 8 -0.000422( 65) 7 -0.000422( 104) 0 27 H 10 0.001117( 26) 8 -0.000745( 66) 7 0.000991( 105) 0 28 H 11 0.000061( 27) 8 0.000119( 67) 7 0.000155( 106) 0 29 H 11 0.000525( 28) 8 -0.000726( 68) 7 -0.000095( 107) 0 30 H 11 0.000188( 29) 8 -0.000522( 69) 7 0.000044( 108) 0 31 H 13 0.000191( 30) 12 0.000335( 70) 7 -0.000106( 109) 0 32 H 13 0.000948( 31) 12 -0.001300( 71) 7 -0.001067( 110) 0 33 H 13 -0.000039( 32) 12 -0.000010( 72) 7 0.000034( 111) 0 34 H 14 0.000105( 33) 12 -0.000590( 73) 7 0.000393( 112) 0 35 H 14 -0.000082( 34) 12 0.000388( 74) 7 -0.000264( 113) 0 36 H 14 0.000161( 35) 12 -0.000627( 75) 7 0.000597( 114) 0 37 H 15 -0.000433( 36) 12 0.001867( 76) 7 0.000165( 115) 0 38 H 15 0.000576( 37) 12 -0.001267( 77) 7 0.000157( 116) 0 39 H 15 0.000073( 38) 12 0.000611( 78) 7 -0.000089( 117) 0 40 H 16 0.000005( 39) 3 0.000061( 79) 2 0.000106( 118) 0 41 H 16 0.000035( 40) 3 0.000070( 80) 2 -0.000042( 119) 0 42 H 16 -0.000038( 41) 3 0.000013( 81) 2 -0.000063( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.018147021 RMS 0.002859034 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 4 out of a maximum of 130 on scan point 20 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 3 4 Maximum step size ( 0.071) exceeded in linear search. -- Step size scaled by 0.500 Quartic linear search produced a step of 1.00000. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.58552 -0.00082 0.00025 0.00000 0.00025 2.58577 r2 2.53031 0.00021 -0.00006 0.00000 -0.00006 2.53025 r3 2.54618 0.00030 0.00043 0.00000 0.00043 2.54661 r4 2.57175 -0.00008 -0.00008 0.00000 -0.00008 2.57167 r5 2.64291 0.00048 -0.00066 0.00000 -0.00066 2.64226 r6 2.89431 -0.00222 0.00035 0.00000 0.00035 2.89466 r7 3.71019 -0.00284 -0.00240 0.00000 -0.00240 3.70779 r8 3.57301 -0.00045 0.00006 0.00000 0.00006 3.57307 r9 3.55175 -0.00005 -0.00067 0.00000 -0.00067 3.55108 r10 3.56460 -0.00053 -0.00036 0.00000 -0.00036 3.56424 r11 3.66046 -0.00159 -0.00346 0.00000 -0.00346 3.65700 r12 3.56036 -0.00050 -0.00042 0.00000 -0.00042 3.55994 r13 3.59140 -0.00102 -0.00107 0.00000 -0.00107 3.59033 r14 3.55971 0.00058 0.00070 0.00000 0.00070 3.56041 r15 2.82636 -0.00002 0.00010 0.00000 0.00010 2.82646 r16 2.00954 0.00017 0.00040 0.00000 0.00040 2.00993 r17 2.01969 -0.00003 0.00000 0.00000 0.00000 2.01969 r18 2.02092 0.00000 -0.00002 0.00000 -0.00002 2.02090 r19 2.01396 -0.00027 0.00073 0.00000 0.00073 2.01468 r20 2.07305 0.00093 0.00103 0.00000 0.00103 2.07409 r21 2.05707 0.00002 -0.00006 0.00000 -0.00006 2.05702 r22 2.05161 0.00002 -0.00003 0.00000 -0.00003 2.05158 r23 2.05782 -0.00010 0.00008 0.00000 0.00008 2.05790 r24 2.05864 0.00002 -0.00005 0.00000 -0.00005 2.05859 r25 2.05053 0.00015 0.00006 0.00000 0.00006 2.05059 r26 2.04939 0.00112 0.00011 0.00000 0.00011 2.04949 r27 2.05634 0.00006 -0.00007 0.00000 -0.00007 2.05627 r28 2.05568 0.00053 -0.00014 0.00000 -0.00014 2.05554 r29 2.05086 0.00019 0.00009 0.00000 0.00009 2.05095 r30 2.05566 0.00019 0.00000 0.00000 0.00000 2.05566 r31 2.04539 0.00095 0.00054 0.00000 0.00054 2.04594 r32 2.05732 -0.00004 -0.00009 0.00000 -0.00009 2.05723 r33 2.05472 0.00011 -0.00005 0.00000 -0.00005 2.05467 r34 2.05738 -0.00008 0.00042 0.00000 0.00042 2.05780 r35 2.05324 0.00016 -0.00068 0.00000 -0.00068 2.05255 r36 2.05650 -0.00043 -0.00022 0.00000 -0.00022 2.05628 r37 2.05371 0.00058 0.00031 0.00000 0.00031 2.05401 r38 2.05659 0.00007 0.00008 0.00000 0.00008 2.05667 r39 2.03951 0.00001 -0.00002 0.00000 -0.00002 2.03950 r40 2.03638 0.00004 -0.00003 0.00000 -0.00003 2.03635 r41 2.03939 -0.00004 0.00004 0.00000 0.00004 2.03943 a1 2.12127 -0.00106 -0.00018 0.00000 -0.00018 2.12109 a2 2.08320 -0.00049 0.00056 0.00000 0.00056 2.08376 a3 2.11729 0.00025 -0.00027 0.00000 -0.00027 2.11702 a4 2.11470 -0.00139 -0.00065 0.00000 -0.00065 2.11405 a5 2.15666 0.00123 0.00008 0.00000 0.00008 2.15674 a6 1.91768 0.01425 -0.00163 0.00000 -0.00163 1.91605 a7 1.90188 0.00098 -0.00353 0.00000 -0.00353 1.89835 a8 1.99719 -0.00735 -0.00271 0.00000 -0.00271 1.99448 a9 1.90202 -0.00113 -0.00053 0.00000 -0.00053 1.90149 a10 2.03285 0.00880 -0.00176 0.00000 -0.00176 2.03110 a11 1.91166 -0.00495 0.00103 0.00000 0.00103 1.91269 a12 1.91898 -0.00502 -0.00928 0.00000 -0.00928 1.90970 a13 1.92947 0.00181 0.00467 0.00000 0.00467 1.93414 a14 2.11403 0.00016 -0.00035 0.00000 -0.00035 2.11368 a15 2.05283 -0.00009 0.00030 0.00000 0.00030 2.05313 a16 2.11995 -0.00004 0.00015 0.00000 0.00015 2.12010 a17 2.03658 0.00001 -0.00008 0.00000 -0.00008 2.03650 a18 2.06027 0.00034 0.00100 0.00000 0.00100 2.06126 a19 1.82649 -0.00280 -0.00500 0.00000 -0.00500 1.82148 a20 1.90179 -0.00007 0.00058 0.00000 0.00058 1.90236 a21 2.02233 -0.00010 -0.00190 0.00000 -0.00190 2.02044 a22 1.93251 -0.00038 0.00143 0.00000 0.00143 1.93394 a23 1.86903 0.00071 0.00203 0.00000 0.00203 1.87106 a24 1.97336 -0.00042 0.00083 0.00000 0.00083 1.97419 a25 1.98973 -0.00074 -0.00255 0.00000 -0.00255 1.98718 a26 1.90229 0.00012 0.00062 0.00000 0.00062 1.90290 a27 1.94597 -0.00073 0.00068 0.00000 0.00068 1.94665 a28 1.99289 -0.00052 -0.00165 0.00000 -0.00165 1.99124 a29 1.89131 0.00034 -0.00037 0.00000 -0.00037 1.89094 a30 1.98771 -0.00130 -0.00247 0.00000 -0.00247 1.98524 a31 1.96202 -0.00001 0.00274 0.00000 0.00274 1.96477 a32 1.90026 -0.00059 0.00257 0.00000 0.00257 1.90283 a33 1.95842 0.00039 -0.00337 0.00000 -0.00337 1.95505 a34 1.99497 -0.00063 0.00146 0.00000 0.00146 1.99643 a35 1.96630 0.00187 0.00346 0.00000 0.00346 1.96976 a36 1.96154 -0.00127 -0.00240 0.00000 -0.00240 1.95914 a37 1.91834 0.00061 0.00017 0.00000 0.00017 1.91852 a38 1.90237 0.00006 -0.00003 0.00000 -0.00003 1.90234 a39 1.89872 0.00007 -0.00011 0.00000 -0.00011 1.89861 a40 1.90235 0.00001 0.00007 0.00000 0.00007 1.90242 d1 0.00454 0.00056 -0.00140 0.00000 -0.00140 0.00314 d2 -0.01010 0.00029 0.00107 0.00000 0.00107 -0.00903 d3 0.01951 -0.00029 -0.00069 0.00000 -0.00069 0.01882 d4 3.22485 -0.00090 0.00023 0.00000 0.00023 3.22508 d6 4.77581 -0.00026 -0.00661 0.00000 -0.00661 4.76920 d7 2.71615 -0.00257 -0.00744 0.00000 -0.00744 2.70871 d8 0.61180 0.00151 -0.01158 0.00000 -0.01158 0.60023 d10 2.94805 0.00263 0.00162 0.00000 0.00162 2.94967 d11 0.92798 -0.00128 -0.00116 0.00000 -0.00116 0.92683 d12 5.09531 -0.00512 -0.00272 0.00000 -0.00272 5.09259 d13 3.14238 0.00004 -0.00125 0.00000 -0.00125 3.14113 d14 3.14317 0.00060 -0.00425 0.00000 -0.00425 3.13892 d15 3.15344 -0.00027 0.00060 0.00000 0.00060 3.15403 d16 3.12151 0.00023 0.00041 0.00000 0.00041 3.12192 d17 3.12235 -0.00023 0.00100 0.00000 0.00100 3.12335 d18 8.20953 0.00912 0.04963 0.00000 0.04963 8.25916 d19 3.21128 -0.00020 -0.00088 0.00000 -0.00088 3.21040 d20 1.11019 0.00072 -0.00026 0.00000 -0.00026 1.10993 d21 5.25706 -0.00018 0.00017 0.00000 0.00017 5.25723 d22 3.16978 -0.00028 0.00427 0.00000 0.00427 3.17405 d23 1.11557 -0.00042 0.00184 0.00000 0.00184 1.11741 d24 5.22869 0.00099 0.00355 0.00000 0.00355 5.23224 d25 3.02583 0.00016 0.00099 0.00000 0.00099 3.02682 d26 0.96873 -0.00009 0.00046 0.00000 0.00046 0.96920 d27 5.11556 0.00004 0.00045 0.00000 0.00045 5.11602 d28 3.53163 -0.00011 -0.00539 0.00000 -0.00539 3.52624 d29 1.45463 -0.00107 -0.00323 0.00000 -0.00323 1.45140 d30 5.58852 0.00003 -0.00397 0.00000 -0.00397 5.58455 d31 2.55932 0.00039 0.00433 0.00000 0.00433 2.56365 d32 0.50049 -0.00026 0.00487 0.00000 0.00487 0.50535 d33 4.63441 0.00060 0.00968 0.00000 0.00968 4.64409 d34 1.04001 0.00017 -0.00459 0.00000 -0.00459 1.03542 d35 -1.07793 0.00016 -0.00393 0.00000 -0.00393 -1.08186 d36 3.12506 -0.00009 -0.00172 0.00000 -0.00172 3.12334 d37 -4.25486 0.00011 0.00299 0.00000 0.00299 -4.25187 d38 -0.05960 -0.00004 0.00329 0.00000 0.00329 -0.05632 d39 -2.14531 -0.00006 0.00327 0.00000 0.00327 -2.14204 d5 10.15539 0.01815 0.04187 0.00000 0.04187 10.19727 d9 6.28319 -0.00914 0.00000 0.00000 0.00000 6.28319 Item Value Threshold Converged? Maximum Force 0.018147 0.002500 NO RMS Force 0.002746 0.001667 NO Maximum Displacement 0.049633 0.010000 NO RMS Displacement 0.006482 0.006667 YES Predicted change in Energy=-1.062825D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.368328( 1) 3 3 N 2 1.338950( 2) 1 121.530( 42) 4 4 C 3 1.347606( 3) 2 119.391( 43) 1 0.180( 82) 0 5 5 C 4 1.360870( 4) 3 121.296( 44) 2 -0.517( 83) 0 6 6 C 1 1.398222( 5) 2 121.126( 45) 3 1.078( 84) 0 7 7 C 6 1.531787( 6) 1 123.572( 46) 2 184.784( 85) 0 8 8 Si 7 1.962080( 7) 6 109.782( 47) 1 584.260( 86) 0 9 9 C 8 1.890788( 8) 7 108.768( 48) 6 273.255( 87) 0 10 10 C 8 1.879149( 9) 7 114.275( 49) 6 155.198( 88) 0 11 11 C 8 1.886115( 10) 7 108.947( 50) 6 34.390( 89) 0 12 12 Si 7 1.935199( 11) 6 116.373( 51) 1 360.000( 90) 0 13 13 C 12 1.883837( 12) 7 109.589( 52) 6 169.004( 91) 0 14 14 C 12 1.899918( 13) 7 109.418( 53) 6 53.103( 92) 0 15 15 C 12 1.884088( 14) 7 110.818( 54) 6 291.784( 93) 0 16 16 C 3 1.495699( 15) 2 121.105( 55) 1 179.973( 94) 0 17 17 H 1 1.063611( 16) 2 117.635( 56) 3 179.847( 95) 0 18 18 H 2 1.068774( 17) 1 121.473( 57) 6 180.713( 96) 0 19 19 H 4 1.069414( 18) 3 116.683( 58) 2 178.873( 97) 0 20 20 H 5 1.066125( 19) 4 118.102( 59) 3 178.955( 98) 0 21 21 H 7 1.097559( 20) 6 104.363( 60) 1 473.215( 99) 0 22 22 H 9 1.088527( 21) 8 108.997( 61) 7 183.942(100) 0 23 23 H 9 1.085648( 22) 8 115.762( 62) 7 63.594(101) 0 24 24 H 9 1.088994( 23) 8 110.807( 63) 7 301.217(102) 0 25 25 H 10 1.089358( 24) 8 107.204( 64) 7 181.860(103) 0 26 26 H 10 1.085126( 25) 8 113.113( 65) 7 64.023(104) 0 27 27 H 10 1.084544( 26) 8 113.857( 66) 7 299.785(105) 0 28 28 H 11 1.088132( 27) 8 109.028( 67) 7 173.424(106) 0 29 29 H 11 1.087742( 28) 8 111.535( 68) 7 55.531(107) 0 30 30 H 11 1.085314( 29) 8 114.089( 69) 7 293.126(108) 0 31 31 H 13 1.087811( 30) 12 108.343( 70) 7 202.038(109) 0 32 32 H 13 1.082663( 31) 12 113.746( 71) 7 83.159(110) 0 33 33 H 13 1.088637( 32) 12 112.573( 72) 7 319.971(111) 0 34 34 H 14 1.087286( 33) 12 109.024( 73) 7 146.886(112) 0 35 35 H 14 1.088940( 34) 12 112.016( 74) 7 28.955(113) 0 36 36 H 14 1.086164( 35) 12 114.387( 75) 7 266.087(114) 0 37 37 H 15 1.088135( 36) 12 112.859( 76) 7 59.325(115) 0 38 38 H 15 1.086938( 37) 12 112.251( 77) 7 -61.986(116) 0 39 39 H 15 1.088345( 38) 12 109.923( 78) 7 178.954(117) 0 40 40 H 16 1.079256( 39) 3 108.996( 79) 2 -243.614(118) 0 41 41 H 16 1.077590( 40) 3 108.782( 80) 2 -3.227(119) 0 42 42 H 16 1.079218( 41) 3 109.001( 81) 2 -122.730(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.368328 3 7 0 1.141281 0.000000 2.068516 4 6 0 2.319011 0.003687 1.413550 5 6 0 2.371677 -0.003089 0.053716 6 6 0 1.196708 -0.022523 -0.722777 7 6 0 1.266370 0.082615 -2.249364 8 14 0 2.535239 -1.240410 -2.948887 9 6 0 4.270302 -0.489259 -2.928584 10 6 0 2.216458 -1.750593 -4.729138 11 6 0 2.456755 -2.790524 -1.877245 12 14 0 -0.423201 0.254120 -3.177228 13 6 0 -0.111070 0.704035 -4.979725 14 6 0 -1.406333 1.701523 -2.436845 15 6 0 -1.425055 -1.335899 -3.043385 16 6 0 1.130203 0.000596 3.564174 17 1 0 -0.942267 -0.002518 -0.493350 18 1 0 -0.911528 0.005813 1.926325 19 1 0 3.202987 0.022325 2.015119 20 1 0 3.330573 0.017421 -0.411816 21 1 0 1.757073 1.046899 -2.433761 22 1 0 4.966568 -1.193376 -3.380605 23 1 0 4.666199 -0.242450 -1.948287 24 1 0 4.305858 0.418566 -3.528998 25 1 0 2.959142 -2.504998 -4.986031 26 1 0 2.334091 -0.933889 -5.433875 27 1 0 1.242954 -2.201225 -4.888691 28 1 0 3.071099 -3.566229 -2.329898 29 1 0 1.444101 -3.182960 -1.816334 30 1 0 2.818053 -2.647273 -0.863909 31 1 0 -1.009949 1.170693 -5.376688 32 1 0 0.108550 -0.148347 -5.610100 33 1 0 0.696483 1.424656 -5.096751 34 1 0 -1.991648 2.171530 -3.223414 35 1 0 -0.753768 2.471593 -2.028260 36 1 0 -2.106965 1.415716 -1.657626 37 1 0 -1.642959 -1.612816 -2.013884 38 1 0 -0.919613 -2.180834 -3.503870 39 1 0 -2.378951 -1.217272 -3.553782 40 1 0 1.580883 -0.913542 3.919184 41 1 0 0.109085 0.058404 3.903548 42 1 0 1.679517 0.859005 3.919280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368328 0.000000 3 N 2.362473 1.338950 0.000000 4 C 2.715870 2.319455 1.347606 0.000000 5 C 2.372287 2.711654 2.360784 1.360870 0.000000 6 C 1.398222 2.409427 2.791934 2.413326 1.408499 7 C 2.582664 3.833825 4.320481 3.811983 2.556017 8 Si 4.081910 5.157945 5.353136 4.541517 3.251667 9 C 5.201101 6.077689 5.916177 4.785881 3.568648 10 C 5.508357 6.719847 7.101315 6.389102 5.094463 11 C 4.164940 4.935222 5.008645 4.319250 3.391997 12 Si 3.215347 4.572281 5.479964 5.353287 4.279778 13 C 5.030473 6.387940 7.193173 6.875299 5.656817 14 C 3.288034 4.399124 5.448284 5.620176 4.835489 15 C 3.616296 4.824792 5.873861 5.973005 5.077754 16 C 3.739077 2.469635 1.495699 2.457327 3.723518 17 H 1.063611 2.086557 3.302171 3.777862 3.358796 18 H 2.131114 1.068774 2.057736 3.270982 3.779706 19 H 3.784221 3.267715 2.062517 1.069414 2.130451 20 H 3.355982 3.776497 3.308375 2.086960 1.066125 21 H 3.179072 4.317312 4.663228 4.025651 2.769071 22 H 6.125311 6.974476 6.763866 5.605929 4.465960 23 H 5.062412 5.729933 5.349629 4.107532 3.054528 24 H 5.582959 6.534479 6.443749 5.343076 4.093249 25 H 6.316015 7.443750 7.703653 6.903470 5.657182 26 H 5.987247 7.251903 7.653810 6.911331 5.566098 27 H 5.503601 6.748379 7.297839 6.762971 5.525686 28 H 5.251482 5.985526 5.982327 5.227173 4.343590 29 H 3.939001 4.728503 5.031401 4.620859 3.803822 30 H 3.961795 4.464568 4.291705 3.530361 2.834254 31 H 5.594577 6.919954 7.837689 7.651876 6.504033 32 H 5.613110 6.980848 7.749173 7.364842 6.100955 33 H 5.337752 6.656724 7.319053 6.858262 5.601075 34 H 4.367219 5.455850 6.521910 6.691992 5.874279 35 H 3.284932 4.267757 5.146218 5.232456 4.497453 36 H 3.031712 3.949678 5.141935 5.569131 4.999994 37 H 3.058794 4.091436 5.197996 5.482480 4.794110 38 H 4.228337 5.416645 6.328887 6.280274 5.313340 39 H 4.446406 5.600744 6.744184 6.945212 6.087425 40 H 4.323627 3.136975 2.110161 2.768455 4.049213 41 H 3.905508 2.538237 2.106225 3.329694 4.465905 42 H 4.349646 3.172699 2.110193 2.723822 4.020557 6 7 8 9 10 6 C 0.000000 7 C 1.531787 0.000000 8 Si 2.868881 1.962080 0.000000 9 C 3.811876 3.132409 1.890788 0.000000 10 C 4.480741 3.226855 1.879149 3.008527 0.000000 11 C 3.253052 3.132159 1.886115 3.112890 3.045076 12 Si 2.953805 1.935199 3.322368 4.758508 3.659931 13 C 4.512180 3.120637 3.861104 4.982725 3.391958 14 C 3.561767 3.130392 4.945012 6.104549 5.504209 15 C 3.739494 3.144268 3.962572 5.759085 4.034147 16 C 4.287529 5.815710 6.777475 7.228836 8.545503 17 H 2.151338 2.822926 4.433406 5.773921 5.565537 18 H 3.385736 4.710150 6.099259 7.118047 7.560717 19 H 3.394590 4.684008 5.165437 5.083412 7.042831 20 H 2.156773 2.764375 2.941330 2.733850 4.796498 21 H 2.094072 1.097559 2.470360 2.986796 3.647705 22 H 4.758864 4.074227 2.469808 1.088527 3.113219 23 H 3.686137 3.428579 2.556973 1.085648 4.001107 24 H 4.211442 3.314938 2.494758 1.088994 3.242095 25 H 5.238720 4.129233 2.434920 3.164717 1.089358 26 H 4.931396 3.509191 2.511888 3.197357 1.085126 27 H 4.701459 3.490347 2.521113 3.992203 1.084544 28 H 4.319032 4.071560 2.465711 3.356227 3.127826 29 H 3.353421 3.298952 2.499352 4.059622 3.336560 30 H 3.088364 3.432127 2.531083 3.320984 4.013221 31 H 5.286963 4.018171 4.927067 6.052248 4.400333 32 H 5.008577 3.562083 3.763440 4.962553 2.790441 33 H 4.634242 3.198978 3.885476 4.597413 3.539444 34 H 4.607892 3.990867 5.675333 6.810194 5.946293 35 H 3.424801 3.136409 5.044213 5.900721 5.826133 36 H 3.722463 3.675147 5.502038 6.775972 6.176705 37 H 3.501386 3.375520 4.297704 6.088161 4.720877 38 H 4.107505 3.387552 3.623315 5.488861 3.394308 39 H 4.714589 4.084064 4.951333 6.718142 4.773224 40 H 4.742289 6.256375 6.941760 7.369187 8.711950 41 H 4.753142 6.260848 7.384375 8.018334 9.068448 42 H 4.749620 6.231022 7.232670 7.444677 9.049499 11 12 13 14 15 11 C 0.000000 12 Si 4.387934 0.000000 13 C 5.332077 1.883837 0.000000 14 C 5.951058 1.899918 3.023065 0.000000 15 C 4.306305 1.884088 3.104400 3.097446 0.000000 16 C 6.257726 6.922704 8.662204 6.733453 7.209396 17 H 4.608850 2.745632 4.617106 2.626078 2.917819 18 H 5.799309 5.132872 6.987258 4.707177 5.173193 19 H 4.859988 6.337462 7.770169 6.624614 6.989421 20 H 3.285666 4.668442 5.760394 5.419891 5.601128 21 H 3.940188 2.436152 3.176389 3.230430 4.021854 22 H 3.333186 5.584462 5.651527 7.062930 6.402099 23 H 3.373333 5.259170 5.736528 6.394792 6.284763 24 H 4.055334 4.744974 4.657827 5.955493 6.013096 25 H 3.162035 4.724907 4.441186 6.576514 4.935772 26 H 4.013945 3.755860 2.977896 5.469768 4.472944 27 H 3.299908 3.425478 3.206588 5.316175 3.357412 28 H 1.088132 5.246253 5.948356 6.914337 5.069402 29 H 1.087742 4.141542 5.247316 5.689304 3.626202 30 H 1.085314 4.926993 6.062258 6.263513 4.947098 31 H 6.321026 2.453977 1.087811 3.013565 3.449582 32 H 5.140951 2.522618 1.082663 3.973214 3.217180 33 H 5.588517 2.511655 1.088637 3.401997 4.042016 34 H 6.798709 2.477624 2.962219 1.087286 3.557457 35 H 6.166048 2.519243 3.499780 1.088940 3.997261 36 H 6.210333 2.548246 3.940358 1.086164 3.155426 37 H 4.267707 2.515280 4.063335 3.349587 1.088135 38 H 3.797037 2.506416 3.339814 4.055630 1.086938 39 H 5.354433 2.476237 3.296668 3.273057 1.088345 40 H 6.155388 7.465845 9.201621 7.494073 7.595486 41 H 6.858973 7.103451 8.909424 6.722865 7.249658 42 H 6.893683 7.426152 9.078684 7.115661 7.933138 16 17 18 19 20 16 C 0.000000 17 H 4.556165 0.000000 18 H 2.617487 2.419885 0.000000 19 H 2.587755 4.845221 4.115505 0.000000 20 H 4.544271 4.273665 4.843806 2.430291 0.000000 21 H 6.120697 3.486103 5.216861 4.788836 2.761157 22 H 8.023292 6.683466 8.009592 5.805341 3.599475 23 H 6.553591 5.799078 6.795976 4.233165 2.052358 24 H 7.782838 6.077441 7.559896 5.666619 3.290733 25 H 9.095549 6.455043 8.310651 7.447343 5.236794 26 H 9.126198 6.000897 8.098742 7.560214 5.207595 27 H 8.735654 5.378525 7.480458 7.513222 5.415068 28 H 7.157472 5.672747 6.836391 5.636869 4.072950 29 H 6.259667 4.190495 5.452042 5.295995 3.971636 30 H 5.428441 4.612164 5.360415 3.945090 2.750939 31 H 9.267598 5.022748 7.395987 8.585242 6.694783 32 H 9.232186 5.225573 7.606709 8.230955 6.118094 33 H 8.787927 5.090543 7.343188 7.669927 5.555840 34 H 7.780119 3.644302 5.690062 7.684109 6.393067 35 H 6.397694 2.917655 4.663015 6.164717 5.031669 36 H 6.304682 2.173350 4.032568 6.605012 5.751008 37 H 6.434925 2.322940 4.322060 6.510741 5.473602 38 H 7.675782 3.716020 5.853932 7.232495 5.697123 39 H 8.028864 3.592483 5.803520 7.981684 6.632879 40 H 1.079256 5.163981 3.320965 2.670680 4.762947 41 H 1.077590 4.521256 2.225719 3.624872 5.385353 42 H 1.079218 5.204544 3.378360 2.578143 4.710906 21 22 23 24 25 21 H 0.000000 22 H 4.026935 0.000000 23 H 3.218869 1.745284 0.000000 24 H 2.844407 1.748404 1.750839 0.000000 25 H 4.535971 2.885741 4.154643 3.533244 0.000000 26 H 3.641038 3.348609 4.250428 3.057050 1.749181 27 H 4.103817 4.141905 4.919490 4.253640 1.745581 28 H 4.797750 3.213599 3.706411 4.340630 2.862479 29 H 4.286126 4.337413 4.364164 4.908550 3.577982 30 H 4.151750 3.614373 3.220977 4.326157 4.126989 31 H 4.041356 6.729927 6.780085 5.677803 5.423744 32 H 3.772979 5.446382 5.847213 4.719085 3.750886 33 H 2.891205 5.294608 5.333921 4.061730 4.535864 34 H 3.992650 7.730722 7.195844 6.544069 7.034704 35 H 2.915220 6.926982 6.062052 5.662768 6.877541 36 H 3.958434 7.733750 6.979237 6.754305 7.219122 37 H 4.337119 6.762374 6.456600 6.466104 5.550584 38 H 4.327591 5.969706 6.113793 5.836356 4.164927 39 H 4.846402 7.347598 7.291230 6.882096 5.674928 40 H 6.650885 8.051589 6.663089 8.042103 9.150693 41 H 6.622270 8.844262 7.423057 8.543147 9.680830 42 H 6.356292 8.264702 6.675464 7.910025 9.605130 26 27 28 29 30 26 H 0.000000 27 H 1.758962 0.000000 28 H 4.136069 3.428232 0.000000 29 H 4.351667 3.231662 1.748647 0.000000 30 H 4.904538 4.344970 1.748610 1.755511 0.000000 31 H 3.951600 4.084549 6.955308 6.136185 7.042417 32 H 2.366679 2.453897 5.587338 5.038376 6.009357 33 H 2.891046 3.672728 6.180875 5.705277 6.244887 34 H 5.765569 5.688303 7.704003 6.515735 7.205647 35 H 5.721048 5.831311 7.153733 6.070380 6.349521 36 H 6.285195 5.894404 7.216930 5.812322 6.433792 37 H 5.289065 4.115730 5.112537 3.469052 4.721565 38 H 3.983263 2.568042 4.384440 3.072325 4.599686 39 H 5.082108 3.983508 6.059582 4.636634 6.024049 40 H 9.383360 8.907917 6.950433 6.169695 5.235876 41 H 9.650013 9.148500 7.795341 6.708633 6.114560 42 H 9.545912 9.334664 7.782765 7.020696 6.038970 31 32 33 34 35 31 H 0.000000 32 H 1.745103 0.000000 33 H 1.747790 1.755998 0.000000 34 H 2.569435 3.935597 3.360544 0.000000 35 H 3.601380 4.520757 3.551751 1.746647 0.000000 36 H 3.885215 4.793417 4.437001 1.742482 1.755957 37 H 4.411017 4.259720 4.919684 3.988210 4.180103 38 H 3.840356 3.102310 4.260116 4.491213 4.883647 39 H 3.301443 3.399809 4.338067 3.426825 4.310007 40 H 9.872673 9.672669 9.356089 8.561387 7.230617 41 H 9.413405 9.515894 9.122338 7.724763 6.461760 42 H 9.682220 9.710395 9.087085 8.137459 6.625296 36 37 38 39 40 36 H 0.000000 37 H 3.084515 0.000000 38 H 4.213502 1.750981 0.000000 39 H 3.256073 1.751977 1.749460 0.000000 40 H 7.080006 6.788478 7.934749 8.462728 0.000000 41 H 6.138390 6.393640 7.806551 7.964260 1.763835 42 H 6.763820 7.235412 8.432038 8.753785 1.775289 41 42 41 H 0.000000 42 H 1.762801 0.000000 Interatomic angles: C1-C2-N3=121.5295 C2-N3-C4=119.3908 N3-C4-C5=121.296 C2-C1-C6=121.1263 C1-C6-C7=123.5723 C6-C7-Si8=109.7818 C7-Si8-C9=108.7675 C7-Si8-C10=114.2753 C9-Si8-C10=105.8845 C7-Si8-C11=108.9473 C9-Si8-C11=111.0131 C10-Si8-C11=107.9436 C6-C7-Si12=116.3733 Si8-C7-Si12=116.9641 C7-Si12-C13=109.5891 C7-Si12-C14=109.4177 C13-Si12-C14=106.0608 C7-Si12-C15=110.818 C13-Si12-C15=110.9546 C14-Si12-C15=109.8816 C2-N3-C16=121.1052 C4-N3-C16=119.5037 C2-C1-H17=117.6354 C6-C1-H17=121.2265 C1-C2-H18=121.4726 N3-C2-H18=116.9969 N3-C4-H19=116.6827 C5-C4-H19=122.0184 C4-C5-H20=118.1016 C6-C7-H21=104.3634 Si8-C7-H21=104.0868 Si12-C7-H21=103.4103 Si8-C9-H22=108.9974 Si8-C9-H23=115.7624 H22-C9-H23=106.7839 Si8-C9-H24=110.8068 H22-C9-H24=106.8223 H23-C9-H24=107.2428 Si8-C10-H25=107.2039 Si8-C10-H26=113.1129 H25-C10-H26=107.1069 Si8-C10-H27=113.8569 H25-C10-H27=106.8294 H26-C10-H27=108.3297 Si8-C11-H28=109.0282 Si8-C11-H29=111.5347 H28-C11-H29=106.9606 Si8-C11-H30=114.0895 H28-C11-H30=107.1303 H29-C11-H30=107.7733 Si12-C13-H31=108.343 Si12-C13-H32=113.7461 H31-C13-H32=107.0311 Si12-C13-H33=112.5728 H31-C13-H33=106.8441 H32-C13-H33=107.944 Si12-C14-H34=109.0242 Si12-C14-H35=112.0158 H34-C14-H35=106.7589 Si12-C14-H36=114.3867 H34-C14-H36=106.5878 H35-C14-H36=107.6655 Si12-C15-H37=112.8589 Si12-C15-H38=112.2507 H37-C15-H38=107.2247 Si12-C15-H39=109.9229 H37-C15-H39=107.2126 H38-C15-H39=107.0747 N3-C16-H40=108.9959 N3-C16-H41=108.7821 H40-C16-H41=109.7272 N3-C16-H42=109.0006 H40-C16-H42=110.6665 H41-C16-H42=109.6347 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.557766 -1.138443 0.271728 2 6 0 -2.919600 -1.141992 0.404829 3 7 0 -3.664069 -0.100086 0.013699 4 6 0 -3.061660 0.977176 -0.527274 5 6 0 -1.709880 1.031608 -0.674573 6 6 0 -0.886354 -0.033046 -0.259619 7 6 0 0.620839 -0.007913 -0.531851 8 14 0 1.380428 1.689518 0.093855 9 6 0 1.221814 2.972342 -1.286103 10 6 0 3.210380 1.608991 0.513372 11 6 0 0.453423 2.242043 1.640726 12 14 0 1.599696 -1.620029 -0.098360 13 6 0 3.341065 -1.511913 -0.808843 14 6 0 0.776587 -3.106570 -0.948289 15 6 0 1.648062 -1.893367 1.765167 16 6 0 -5.152219 -0.114337 0.163100 17 1 0 -1.027233 -1.997865 0.605190 18 1 0 -3.437439 -1.979399 0.820605 19 1 0 -3.698884 1.776487 -0.841427 20 1 0 -1.288358 1.901445 -1.124377 21 1 0 0.699119 0.051233 -1.625016 22 1 0 1.704550 3.895104 -0.969295 23 1 0 0.207958 3.232011 -1.574719 24 1 0 1.738085 2.639166 -2.185195 25 1 0 3.501399 2.594041 0.876260 26 1 0 3.835067 1.388010 -0.345948 27 1 0 3.449400 0.901417 1.299784 28 1 0 0.946499 3.118847 2.055603 29 1 0 0.469541 1.474550 2.411361 30 1 0 -0.582768 2.511878 1.463514 31 1 0 3.732612 -2.521705 -0.910549 32 1 0 4.034225 -0.964612 -0.182623 33 1 0 3.360499 -1.064607 -1.801148 34 1 0 1.542517 -3.829946 -1.217117 35 1 0 0.275022 -2.822370 -1.872114 36 1 0 0.055417 -3.633712 -0.330399 37 1 0 0.656881 -1.983291 2.205066 38 1 0 2.159561 -1.088129 2.286123 39 1 0 2.185396 -2.812387 1.991374 40 1 0 -5.443978 0.666700 0.848411 41 1 0 -5.452473 -1.072433 0.554378 42 1 0 -5.604019 0.039840 -0.804794 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5556387 0.3071548 0.2306664 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1421.1381223234 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.66231632 A.U. after 12 cycles Convg = 0.5726D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001138449 -0.009315652 0.000921824 2 6 -0.000118793 -0.000459873 -0.001036203 3 7 0.000178969 0.000224236 0.000616849 4 6 -0.000156900 0.000076956 -0.000612046 5 6 0.000708618 0.000348848 0.000151080 6 6 -0.000180750 0.014357775 -0.002170037 7 6 0.000798768 -0.004794506 0.003988700 8 14 -0.000867533 0.000187679 0.000195309 9 6 -0.000272978 0.000147097 -0.000568099 10 6 -0.000264354 -0.000619052 0.000399947 11 6 -0.000070953 -0.000226401 -0.000963537 12 14 0.000144911 0.001797373 -0.000746932 13 6 0.000110697 0.000406145 0.000419489 14 6 0.001259417 0.000329017 0.000004093 15 6 0.000121874 0.000000329 0.000402408 16 6 0.000006797 -0.000049363 -0.000143431 17 1 0.000122030 0.000542559 0.000157880 18 1 0.000018768 0.000219116 -0.000033321 19 1 0.000008118 -0.000214000 0.000000808 20 1 -0.000402999 0.000164208 -0.000050771 21 1 0.001770678 -0.001305781 -0.000462231 22 1 0.000106121 -0.000057399 0.000101847 23 1 0.000064708 -0.000522868 0.000162151 24 1 -0.000229168 -0.000207570 -0.000097709 25 1 0.000063023 0.000114619 -0.000269556 26 1 -0.000008700 0.000197809 0.000285219 27 1 -0.000938078 0.000001688 -0.000121878 28 1 0.000118686 -0.000113651 0.000095598 29 1 -0.000636458 0.000028815 -0.000060461 30 1 0.000122128 0.000431145 0.000125214 31 1 -0.000176921 0.000160720 -0.000266325 32 1 0.000413047 -0.000511693 0.000123144 33 1 -0.000013314 -0.000100430 0.000207762 34 1 -0.000308507 -0.000247368 -0.000155754 35 1 -0.000137164 -0.000176238 -0.000081459 36 1 -0.000238805 -0.000293869 0.000095861 37 1 -0.000493712 -0.000454919 -0.000579997 38 1 0.000487392 -0.000066426 -0.000232703 39 1 -0.000017586 -0.000004169 0.000096412 40 1 0.000068554 0.000039842 0.000044923 41 1 -0.000028378 0.000033986 0.000057745 42 1 0.000007194 -0.000068735 -0.000001811 ------------------------------------------------------------------- Cartesian Forces: Max 0.014357775 RMS 0.001692818 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.001006( 1) 3 N 2 0.000366( 2) 1 -0.001241( 42) 4 C 3 0.000386( 3) 2 -0.000601( 43) 1 0.002288( 82) 0 5 C 4 -0.000091( 4) 3 0.000360( 44) 2 0.001096( 83) 0 6 C 1 0.000524( 5) 2 -0.002138( 45) 3 0.001087( 84) 0 7 C 6 -0.002453( 6) 1 0.003480( 46) 2 -0.000400( 85) 0 8 Si 7 -0.001134( 7) 6 0.006949( 47) 1 0.013916( 86) 0 9 C 8 -0.000563( 8) 7 0.001974( 48) 6 -0.000392( 87) 0 10 C 8 -0.000001( 9) 7 -0.003659( 49) 6 -0.002497( 88) 0 11 C 8 -0.000535( 10) 7 -0.000640( 50) 6 0.002187( 89) 0 12 Si 7 -0.000589( 11) 6 0.007910( 51) 1 0.000877( 90) 0 13 C 12 -0.000419( 12) 7 -0.002536( 52) 6 0.000175( 91) 0 14 C 12 -0.000647( 13) 7 -0.000443( 53) 6 0.000030( 92) 0 15 C 12 0.000369( 14) 7 0.000080( 54) 6 -0.003356( 93) 0 16 C 3 -0.000043( 15) 2 0.000260( 55) 1 0.000045( 94) 0 17 H 1 -0.000183( 16) 2 -0.000166( 56) 3 0.000966( 95) 0 18 H 2 -0.000032( 17) 1 -0.000039( 57) 6 -0.000378( 96) 0 19 H 4 0.000003( 18) 3 0.000010( 58) 2 0.000387( 97) 0 20 H 5 -0.000337( 19) 4 0.000441( 59) 3 -0.000310( 98) 0 21 H 7 -0.000278( 20) 6 0.001114( 60) 1 0.004350( 99) 0 22 H 9 0.000063( 21) 8 0.000120( 61) 7 -0.000258( 100) 0 23 H 9 0.000051( 22) 8 -0.000385( 62) 7 0.000953( 101) 0 24 H 9 -0.000127( 23) 8 -0.000548( 63) 7 -0.000260( 102) 0 25 H 10 0.000027( 24) 8 0.000443( 64) 7 -0.000407( 103) 0 26 H 10 -0.000037( 25) 8 -0.000686( 65) 7 -0.000160( 104) 0 27 H 10 0.000859( 26) 8 -0.000164( 66) 7 0.000726( 105) 0 28 H 11 0.000108( 27) 8 0.000234( 67) 7 0.000208( 106) 0 29 H 11 0.000579( 28) 8 -0.000539( 68) 7 -0.000146( 107) 0 30 H 11 0.000214( 29) 8 -0.000844( 69) 7 0.000059( 108) 0 31 H 13 0.000312( 30) 12 0.000359( 70) 7 0.000017( 109) 0 32 H 13 0.000415( 31) 12 -0.000757( 71) 7 -0.000697( 110) 0 33 H 13 -0.000099( 32) 12 -0.000417( 72) 7 0.000097( 111) 0 34 H 14 0.000172( 33) 12 -0.000316( 73) 7 0.000693( 112) 0 35 H 14 -0.000237( 34) 12 -0.000013( 74) 7 -0.000020( 113) 0 36 H 14 0.000300( 35) 12 -0.000421( 75) 7 -0.000267( 114) 0 37 H 15 -0.000334( 36) 12 0.001640( 76) 7 0.000375( 115) 0 38 H 15 0.000377( 37) 12 -0.000804( 77) 7 0.000054( 116) 0 39 H 15 -0.000030( 38) 12 0.000066( 78) 7 -0.000170( 117) 0 40 H 16 0.000010( 39) 3 0.000089( 79) 2 0.000153( 118) 0 41 H 16 0.000047( 40) 3 0.000092( 80) 2 -0.000062( 119) 0 42 H 16 -0.000052( 41) 3 0.000032( 81) 2 -0.000083( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.013915864 RMS 0.001877117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 5 out of a maximum of 130 on scan point 20 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 4 5 Maximum step size ( 0.071) exceeded in linear search. -- Step size scaled by 0.718 Quartic linear search produced a step of 1.00000. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.58577 -0.00101 0.00025 0.00000 0.00025 2.58601 r2 2.53025 0.00037 -0.00006 0.00000 -0.00006 2.53018 r3 2.54661 0.00039 0.00043 0.00000 0.00043 2.54703 r4 2.57167 -0.00009 -0.00008 0.00000 -0.00008 2.57160 r5 2.64226 0.00052 -0.00066 0.00000 -0.00066 2.64160 r6 2.89466 -0.00245 0.00035 0.00000 0.00035 2.89501 r7 3.70779 -0.00113 -0.00240 0.00000 -0.00240 3.70539 r8 3.57307 -0.00056 0.00006 0.00000 0.00006 3.57313 r9 3.55108 0.00000 -0.00067 0.00000 -0.00067 3.55041 r10 3.56424 -0.00054 -0.00036 0.00000 -0.00036 3.56388 r11 3.65700 -0.00059 -0.00346 0.00000 -0.00346 3.65354 r12 3.55994 -0.00042 -0.00042 0.00000 -0.00042 3.55952 r13 3.59033 -0.00065 -0.00107 0.00000 -0.00107 3.58925 r14 3.56041 0.00037 0.00070 0.00000 0.00070 3.56111 r15 2.82646 -0.00004 0.00010 0.00000 0.00010 2.82656 r16 2.00993 -0.00018 0.00040 0.00000 0.00040 2.01033 r17 2.01969 -0.00003 0.00000 0.00000 0.00000 2.01969 r18 2.02090 0.00000 -0.00002 0.00000 -0.00002 2.02088 r19 2.01468 -0.00034 0.00073 0.00000 0.00073 2.01541 r20 2.07409 -0.00028 0.00103 0.00000 0.00103 2.07512 r21 2.05702 0.00006 -0.00006 0.00000 -0.00006 2.05696 r22 2.05158 0.00005 -0.00003 0.00000 -0.00003 2.05155 r23 2.05790 -0.00013 0.00008 0.00000 0.00008 2.05799 r24 2.05859 0.00003 -0.00005 0.00000 -0.00005 2.05854 r25 2.05059 -0.00004 0.00006 0.00000 0.00006 2.05065 r26 2.04949 0.00086 0.00011 0.00000 0.00011 2.04960 r27 2.05627 0.00011 -0.00007 0.00000 -0.00007 2.05620 r28 2.05554 0.00058 -0.00014 0.00000 -0.00014 2.05539 r29 2.05095 0.00021 0.00009 0.00000 0.00009 2.05103 r30 2.05566 0.00031 0.00000 0.00000 0.00000 2.05566 r31 2.04594 0.00041 0.00054 0.00000 0.00054 2.04648 r32 2.05723 -0.00010 -0.00009 0.00000 -0.00009 2.05713 r33 2.05467 0.00017 -0.00005 0.00000 -0.00005 2.05463 r34 2.05780 -0.00024 0.00042 0.00000 0.00042 2.05821 r35 2.05255 0.00030 -0.00068 0.00000 -0.00068 2.05187 r36 2.05628 -0.00033 -0.00022 0.00000 -0.00022 2.05605 r37 2.05401 0.00038 0.00031 0.00000 0.00031 2.05432 r38 2.05667 -0.00003 0.00008 0.00000 0.00008 2.05675 r39 2.03950 0.00001 -0.00002 0.00000 -0.00002 2.03948 r40 2.03635 0.00005 -0.00003 0.00000 -0.00003 2.03632 r41 2.03943 -0.00005 0.00004 0.00000 0.00004 2.03946 a1 2.12109 -0.00124 -0.00018 0.00000 -0.00018 2.12091 a2 2.08376 -0.00060 0.00056 0.00000 0.00056 2.08432 a3 2.11702 0.00036 -0.00027 0.00000 -0.00027 2.11674 a4 2.11405 -0.00214 -0.00065 0.00000 -0.00065 2.11340 a5 2.15674 0.00348 0.00008 0.00000 0.00008 2.15682 a6 1.91605 0.00695 -0.00163 0.00000 -0.00163 1.91443 a7 1.89835 0.00197 -0.00353 0.00000 -0.00353 1.89482 a8 1.99448 -0.00366 -0.00271 0.00000 -0.00271 1.99177 a9 1.90149 -0.00064 -0.00053 0.00000 -0.00053 1.90096 a10 2.03110 0.00791 -0.00176 0.00000 -0.00176 2.02934 a11 1.91269 -0.00254 0.00103 0.00000 0.00103 1.91373 a12 1.90970 -0.00044 -0.00928 0.00000 -0.00928 1.90042 a13 1.93414 0.00008 0.00467 0.00000 0.00467 1.93880 a14 2.11368 0.00026 -0.00035 0.00000 -0.00035 2.11334 a15 2.05313 -0.00017 0.00030 0.00000 0.00030 2.05343 a16 2.12010 -0.00004 0.00015 0.00000 0.00015 2.12025 a17 2.03650 0.00001 -0.00008 0.00000 -0.00008 2.03641 a18 2.06126 0.00044 0.00100 0.00000 0.00100 2.06226 a19 1.82148 0.00111 -0.00500 0.00000 -0.00500 1.81648 a20 1.90236 0.00012 0.00058 0.00000 0.00058 1.90294 a21 2.02044 -0.00038 -0.00190 0.00000 -0.00190 2.01854 a22 1.93394 -0.00055 0.00143 0.00000 0.00143 1.93538 a23 1.87106 0.00044 0.00203 0.00000 0.00203 1.87309 a24 1.97419 -0.00069 0.00083 0.00000 0.00083 1.97502 a25 1.98718 -0.00016 -0.00255 0.00000 -0.00255 1.98463 a26 1.90290 0.00023 0.00062 0.00000 0.00062 1.90352 a27 1.94665 -0.00054 0.00068 0.00000 0.00068 1.94732 a28 1.99124 -0.00084 -0.00165 0.00000 -0.00165 1.98959 a29 1.89094 0.00036 -0.00037 0.00000 -0.00037 1.89057 a30 1.98524 -0.00076 -0.00247 0.00000 -0.00247 1.98278 a31 1.96477 -0.00042 0.00274 0.00000 0.00274 1.96751 a32 1.90283 -0.00032 0.00257 0.00000 0.00257 1.90541 a33 1.95505 -0.00001 -0.00337 0.00000 -0.00337 1.95167 a34 1.99643 -0.00042 0.00146 0.00000 0.00146 1.99788 a35 1.96976 0.00164 0.00346 0.00000 0.00346 1.97322 a36 1.95914 -0.00080 -0.00240 0.00000 -0.00240 1.95675 a37 1.91852 0.00007 0.00017 0.00000 0.00017 1.91869 a38 1.90234 0.00009 -0.00003 0.00000 -0.00003 1.90231 a39 1.89861 0.00009 -0.00011 0.00000 -0.00011 1.89849 a40 1.90242 0.00003 0.00007 0.00000 0.00007 1.90249 d1 0.00314 0.00229 -0.00140 0.00000 -0.00140 0.00174 d2 -0.00903 0.00110 0.00107 0.00000 0.00107 -0.00796 d3 0.01882 0.00109 -0.00069 0.00000 -0.00069 0.01813 d4 3.22508 -0.00040 0.00023 0.00000 0.00023 3.22532 d6 4.76920 -0.00039 -0.00661 0.00000 -0.00661 4.76259 d7 2.70871 -0.00250 -0.00744 0.00000 -0.00744 2.70127 d8 0.60023 0.00219 -0.01158 0.00000 -0.01158 0.58865 d10 2.94967 0.00017 0.00162 0.00000 0.00162 2.95129 d11 0.92683 0.00003 -0.00116 0.00000 -0.00116 0.92567 d12 5.09259 -0.00336 -0.00272 0.00000 -0.00272 5.08988 d13 3.14113 0.00005 -0.00125 0.00000 -0.00125 3.13988 d14 3.13892 0.00097 -0.00425 0.00000 -0.00425 3.13467 d15 3.15403 -0.00038 0.00060 0.00000 0.00060 3.15463 d16 3.12192 0.00039 0.00041 0.00000 0.00041 3.12233 d17 3.12335 -0.00031 0.00100 0.00000 0.00100 3.12435 d18 8.25916 0.00435 0.04963 0.00000 0.04963 8.30880 d19 3.21040 -0.00026 -0.00088 0.00000 -0.00088 3.20952 d20 1.10993 0.00095 -0.00026 0.00000 -0.00026 1.10967 d21 5.25723 -0.00026 0.00017 0.00000 0.00017 5.25739 d22 3.17405 -0.00041 0.00427 0.00000 0.00427 3.17832 d23 1.11741 -0.00016 0.00184 0.00000 0.00184 1.11925 d24 5.23224 0.00073 0.00355 0.00000 0.00355 5.23580 d25 3.02682 0.00021 0.00099 0.00000 0.00099 3.02781 d26 0.96920 -0.00015 0.00046 0.00000 0.00046 0.96966 d27 5.11602 0.00006 0.00045 0.00000 0.00045 5.11647 d28 3.52624 0.00002 -0.00539 0.00000 -0.00539 3.52085 d29 1.45140 -0.00070 -0.00323 0.00000 -0.00323 1.44817 d30 5.58455 0.00010 -0.00397 0.00000 -0.00397 5.58058 d31 2.56365 0.00069 0.00433 0.00000 0.00433 2.56797 d32 0.50535 -0.00002 0.00487 0.00000 0.00487 0.51022 d33 4.64409 -0.00027 0.00968 0.00000 0.00968 4.65378 d34 1.03542 0.00038 -0.00459 0.00000 -0.00459 1.03083 d35 -1.08186 0.00005 -0.00393 0.00000 -0.00393 -1.08579 d36 3.12334 -0.00017 -0.00172 0.00000 -0.00172 3.12161 d37 -4.25187 0.00015 0.00299 0.00000 0.00299 -4.24888 d38 -0.05632 -0.00006 0.00329 0.00000 0.00329 -0.05303 d39 -2.14204 -0.00008 0.00327 0.00000 0.00327 -2.13878 d5 10.19727 0.01392 0.04187 0.00000 0.04187 10.23914 d9 6.28319 0.00088 0.00000 0.00000 0.00000 6.28319 Item Value Threshold Converged? Maximum Force 0.013916 0.002500 NO RMS Force 0.001883 0.001667 NO Maximum Displacement 0.049633 0.010000 NO RMS Displacement 0.006482 0.006667 YES Predicted change in Energy=-5.238103D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.368458( 1) 3 3 N 2 1.338916( 2) 1 121.519( 42) 4 4 C 3 1.347831( 3) 2 119.423( 43) 1 0.100( 82) 0 5 5 C 4 1.360830( 4) 3 121.281( 44) 2 -0.456( 83) 0 6 6 C 1 1.397875( 5) 2 121.089( 45) 3 1.039( 84) 0 7 7 C 6 1.531972( 6) 1 123.577( 46) 2 184.797( 85) 0 8 8 Si 7 1.960809( 7) 6 109.689( 47) 1 586.660( 86) 0 9 9 C 8 1.890821( 8) 7 108.565( 48) 6 272.876( 87) 0 10 10 C 8 1.878796( 9) 7 114.120( 49) 6 154.772( 88) 0 11 11 C 8 1.885923( 10) 7 108.917( 50) 6 33.727( 89) 0 12 12 Si 7 1.933368( 11) 6 116.272( 51) 1 360.000( 90) 0 13 13 C 12 1.883615( 12) 7 109.648( 52) 6 169.097( 91) 0 14 14 C 12 1.899351( 13) 7 108.886( 53) 6 53.037( 92) 0 15 15 C 12 1.884458( 14) 7 111.085( 54) 6 291.628( 93) 0 16 16 C 3 1.495751( 15) 2 121.085( 55) 1 179.902( 94) 0 17 17 H 1 1.063821( 16) 2 117.653( 56) 3 179.603( 95) 0 18 18 H 2 1.068775( 17) 1 121.481( 57) 6 180.747( 96) 0 19 19 H 4 1.069402( 18) 3 116.678( 58) 2 178.896( 97) 0 20 20 H 5 1.066510( 19) 4 118.159( 59) 3 179.012( 98) 0 21 21 H 7 1.098105( 20) 6 104.077( 60) 1 476.059( 99) 0 22 22 H 9 1.088497( 21) 8 109.030( 61) 7 183.892(100) 0 23 23 H 9 1.085631( 22) 8 115.654( 62) 7 63.579(101) 0 24 24 H 9 1.089039( 23) 8 110.889( 63) 7 301.226(102) 0 25 25 H 10 1.089333( 24) 8 107.320( 64) 7 182.104(103) 0 26 26 H 10 1.085158( 25) 8 113.161( 65) 7 64.129(104) 0 27 27 H 10 1.084600( 26) 8 113.711( 66) 7 299.989(105) 0 28 28 H 11 1.088094( 27) 8 109.064( 67) 7 173.481(106) 0 29 29 H 11 1.087667( 28) 8 111.573( 68) 7 55.557(107) 0 30 30 H 11 1.085361( 29) 8 113.995( 69) 7 293.152(108) 0 31 31 H 13 1.087811( 30) 12 108.322( 70) 7 201.730(109) 0 32 32 H 13 1.082951( 31) 12 113.605( 71) 7 82.974(110) 0 33 33 H 13 1.088587( 32) 12 112.730( 72) 7 319.744(111) 0 34 34 H 14 1.087261( 33) 12 109.172( 73) 7 147.134(112) 0 35 35 H 14 1.089160( 34) 12 111.823( 74) 7 29.234(113) 0 36 36 H 14 1.085803( 35) 12 114.470( 75) 7 266.642(114) 0 37 37 H 15 1.088017( 36) 12 113.057( 76) 7 59.062(115) 0 38 38 H 15 1.087101( 37) 12 112.113( 77) 7 -62.211(116) 0 39 39 H 15 1.088387( 38) 12 109.933( 78) 7 178.855(117) 0 40 40 H 16 1.079247( 39) 3 108.994( 79) 2 -243.443(118) 0 41 41 H 16 1.077576( 40) 3 108.776( 80) 2 -3.038(119) 0 42 42 H 16 1.079237( 41) 3 109.005( 81) 2 -122.543(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.368458 3 7 0 1.141382 0.000000 2.068419 4 6 0 2.319555 0.002043 1.413780 5 6 0 2.372348 -0.005153 0.053993 6 6 0 1.196894 -0.021702 -0.721823 7 6 0 1.267620 0.083769 -2.248522 8 14 0 2.479250 -1.288995 -2.950124 9 6 0 4.240098 -0.600152 -2.939506 10 6 0 2.126028 -1.789679 -4.726194 11 6 0 2.352436 -2.827752 -1.867141 12 14 0 -0.421414 0.254222 -3.173736 13 6 0 -0.113300 0.702046 -4.977211 14 6 0 -1.392220 1.702020 -2.419448 15 6 0 -1.426631 -1.334780 -3.048065 16 6 0 1.130058 0.002198 3.564125 17 1 0 -0.942286 -0.006528 -0.493729 18 1 0 -0.911453 0.004642 1.926591 19 1 0 3.203264 0.020358 2.015730 20 1 0 3.331219 0.013086 -0.412564 21 1 0 1.805077 1.024648 -2.426630 22 1 0 4.909411 -1.329862 -3.391579 23 1 0 4.647029 -0.365326 -1.960803 24 1 0 4.306830 0.304426 -3.542244 25 1 0 2.832435 -2.576529 -4.987926 26 1 0 2.271561 -0.980707 -5.434679 27 1 0 1.132374 -2.198258 -4.874766 28 1 0 2.933853 -3.629021 -2.318661 29 1 0 1.326749 -3.182328 -1.794604 30 1 0 2.727946 -2.689568 -0.858228 31 1 0 -1.015175 1.163064 -5.373970 32 1 0 0.108029 -0.152526 -5.604508 33 1 0 0.690827 1.425547 -5.099483 34 1 0 -1.984859 2.178054 -3.196820 35 1 0 -0.730113 2.467234 -2.016546 36 1 0 -2.082303 1.418349 -1.630597 37 1 0 -1.643839 -1.621513 -2.021232 38 1 0 -0.922144 -2.176267 -3.516234 39 1 0 -2.380700 -1.211533 -3.557133 40 1 0 1.582814 -0.910501 3.920167 41 1 0 0.108711 0.057690 3.903155 42 1 0 1.677064 0.862420 3.918463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368458 0.000000 3 N 2.362437 1.338916 0.000000 4 C 2.716452 2.319999 1.347831 0.000000 5 C 2.372968 2.712172 2.360766 1.360830 0.000000 6 C 1.397875 2.408797 2.790879 2.412826 1.408494 7 C 2.582582 3.833592 4.319599 3.811260 2.555368 8 Si 4.063424 5.143767 5.351371 4.553673 3.268699 9 C 5.194161 6.074304 5.919589 4.796063 3.578205 10 C 5.482687 6.698338 7.095015 6.398984 5.108365 11 C 4.125088 4.898902 4.995144 4.332813 3.414413 12 Si 3.211669 4.568780 5.476052 5.349935 4.276753 13 C 5.027757 6.385392 7.190827 6.874122 5.656111 14 C 3.269384 4.379884 5.427426 5.600074 4.817086 15 C 3.620444 4.829347 5.878328 5.977380 5.081625 16 C 3.738987 2.469411 1.495751 2.457415 3.723488 17 H 1.063821 2.087028 3.302471 3.778660 3.359583 18 H 2.131319 1.068775 2.057733 3.271451 3.780220 19 H 3.784770 3.268069 2.062656 1.069402 2.130607 20 H 3.356695 3.777464 3.309205 2.087850 1.066510 21 H 3.193233 4.325610 4.657881 4.007387 2.745137 22 H 6.113399 6.966261 6.765955 5.618967 4.479230 23 H 5.056984 5.728204 5.353285 4.115812 3.059951 24 H 5.584707 6.538842 6.449208 5.348165 4.095239 25 H 6.288131 7.420567 7.700011 6.920543 5.678433 26 H 5.971391 7.239092 7.650854 6.918778 5.575606 27 H 5.466072 6.715092 7.282872 6.767313 5.535332 28 H 5.210900 5.947448 5.969021 5.243387 4.367744 29 H 3.886911 4.678935 5.008444 4.628132 3.821652 30 H 3.925815 4.430982 4.279746 3.545924 2.857391 31 H 5.591319 6.916910 7.835343 7.651270 6.504062 32 H 5.607624 6.975471 7.743700 7.360102 6.096515 33 H 5.339864 6.659105 7.322158 6.863068 5.606489 34 H 4.347786 5.433723 6.499234 6.672378 5.858278 35 H 3.269062 4.251889 5.126078 5.210065 4.474941 36 H 3.001091 3.916891 5.107502 5.536291 4.970726 37 H 3.068695 4.101404 5.206919 5.490331 4.800930 38 H 4.236790 5.426482 6.338977 6.289570 5.321084 39 H 4.448453 5.603302 6.746829 6.948031 6.089913 40 H 4.324584 3.137759 2.110177 2.767219 4.048496 41 H 3.905094 2.537682 2.106179 3.329852 4.465876 42 H 4.348640 3.171567 2.110305 2.725157 4.021223 6 7 8 9 10 6 C 0.000000 7 C 1.531972 0.000000 8 Si 2.866320 1.960809 0.000000 9 C 3.809699 3.127432 1.890821 0.000000 10 C 4.474820 3.222659 1.878796 3.012727 0.000000 11 C 3.243601 3.130373 1.885923 3.110537 3.050088 12 Si 2.950751 1.933368 3.293231 4.744946 3.616230 13 C 4.510959 3.120088 3.846381 4.979963 3.359508 14 C 3.543537 3.118124 4.920982 6.106837 5.467276 15 C 3.744124 3.148101 3.907377 5.715180 3.955304 16 C 4.286536 5.814847 6.776646 7.234113 8.540033 17 H 2.151360 2.823321 4.402897 5.761191 5.523399 18 H 3.385250 4.710222 6.078874 7.112183 7.530300 19 H 3.394332 4.683438 5.186358 5.100433 7.063300 20 H 2.156895 2.763002 2.976656 2.754552 4.828028 21 H 2.090717 1.098105 2.466069 2.971926 3.648485 22 H 4.756223 4.070328 2.470270 1.088497 3.120873 23 H 3.681926 3.421239 2.555619 1.085631 4.003950 24 H 4.211037 3.310468 2.495925 1.089039 3.246985 25 H 5.234670 4.126762 2.436211 3.175470 1.089333 26 H 4.928043 3.506080 2.512208 3.200913 1.085158 27 H 4.689189 3.481823 2.518944 3.994637 1.084600 28 H 4.310414 4.070143 2.465995 3.356453 3.135598 29 H 3.340251 3.298019 2.499639 4.057837 3.342535 30 H 3.078999 3.428829 2.529720 3.314209 4.016623 31 H 5.285772 4.018016 4.909035 6.054208 4.359525 32 H 5.004334 3.558529 3.736309 4.937266 2.742996 33 H 4.638376 3.203284 3.897042 4.622367 3.540738 34 H 4.592177 3.982953 5.657698 6.821636 5.914497 35 H 3.403596 3.118599 5.028005 5.913012 5.798366 36 H 3.694963 3.658541 5.466135 6.764639 6.130596 37 H 3.509648 3.381752 4.239489 6.042112 4.642951 38 H 4.115970 3.392628 3.560508 5.428213 3.302242 39 H 4.717400 4.086626 4.898323 6.677590 4.691647 40 H 4.742043 6.256249 6.938858 7.362920 8.707904 41 H 4.751933 6.259943 7.375665 8.020169 9.052513 42 H 4.748104 6.229418 7.242208 7.465923 9.053469 11 12 13 14 15 11 C 0.000000 12 Si 4.347413 0.000000 13 C 5.311484 1.883615 0.000000 14 C 5.903077 1.899351 3.029478 0.000000 15 C 4.231417 1.884458 3.097597 3.101371 0.000000 16 C 6.245116 6.918768 8.659686 6.712259 7.214238 17 H 4.549809 2.742578 4.614207 2.613421 2.919500 18 H 5.750463 5.129889 6.984691 4.690446 5.177515 19 H 4.890023 6.334315 7.769526 6.604337 6.993880 20 H 3.338289 4.665241 5.759808 5.402866 5.603548 21 H 3.931108 2.471637 3.207758 3.268271 4.049324 22 H 3.332522 5.565471 5.645397 7.060304 6.345349 23 H 3.367116 5.248254 5.735742 6.399750 6.245905 24 H 4.054154 4.742848 4.664202 5.974371 5.983626 25 H 3.167461 4.678886 4.407554 6.538407 4.841967 26 H 4.018139 3.726799 2.954403 5.450865 4.415645 27 H 3.306149 3.364880 3.158158 5.254933 3.260511 28 H 1.088094 5.202744 5.925468 6.866226 4.980903 29 H 1.087667 4.094869 5.224088 5.624951 3.544813 30 H 1.085361 4.893460 6.044977 6.220870 4.887878 31 H 6.290092 2.453482 1.087811 3.026853 3.437783 32 H 5.114891 2.520795 1.082951 3.979284 3.207539 33 H 5.594598 2.513480 1.088587 3.405599 4.038731 34 H 6.755610 2.479117 2.975084 1.087261 3.560021 35 H 6.128728 2.516308 3.501698 1.089160 4.000561 36 H 6.144285 2.548533 3.948403 1.085803 3.165255 37 H 4.177196 2.518128 4.059469 3.356748 1.088017 38 H 3.723817 2.505058 3.327667 4.057711 1.087101 39 H 5.279281 2.476738 3.289303 3.280276 1.088387 40 H 6.145007 7.463041 9.200025 7.474411 7.602173 41 H 6.830548 7.099439 8.906480 6.703127 7.253668 42 H 6.895413 7.421105 9.075470 7.091865 7.936821 16 17 18 19 20 16 C 0.000000 17 H 4.556410 0.000000 18 H 2.617115 2.420542 0.000000 19 H 2.587671 4.845998 4.115713 0.000000 20 H 4.545249 4.274321 4.844789 2.431674 0.000000 21 H 6.114753 3.513892 5.231680 4.764251 2.721916 22 H 8.027434 6.662665 7.996642 5.828637 3.628874 23 H 6.559649 5.789774 6.793043 4.248061 2.066784 24 H 7.789975 6.078105 7.564952 5.673590 3.291138 25 H 9.093157 6.407123 8.275849 7.478806 5.280988 26 H 9.124013 5.974180 8.080271 7.574879 5.228015 27 H 8.721060 5.319904 7.435620 7.529261 5.443915 28 H 7.144690 5.610462 6.783218 5.672521 4.129898 29 H 6.236655 4.114183 5.386429 5.319507 4.017289 30 H 5.418123 4.560940 5.315939 3.978601 2.804799 31 H 9.264943 5.018965 7.392624 8.585375 6.695457 32 H 9.226718 5.219631 7.601415 8.226688 6.113319 33 H 8.790731 5.092235 7.345201 7.675490 5.561827 34 H 7.755478 3.628506 5.667915 7.664395 6.379644 35 H 6.378129 2.912643 4.652480 6.141491 5.008994 36 H 6.269760 2.149973 4.002880 6.571705 5.724037 37 H 6.444157 2.331013 4.331983 6.518222 5.478224 38 H 7.686920 3.720714 5.863517 7.242015 5.702380 39 H 8.031867 3.592425 5.805945 7.984674 6.634307 40 H 1.079247 5.164860 3.321626 2.668190 4.762614 41 H 1.077576 4.521206 2.224939 3.624917 5.386277 42 H 1.079237 5.204182 3.376945 2.580455 4.713321 21 22 23 24 25 21 H 0.000000 22 H 4.013942 0.000000 23 H 3.197767 1.745363 0.000000 24 H 2.832328 1.748342 1.750788 0.000000 25 H 4.536979 2.901092 4.164810 3.544536 0.000000 26 H 3.645191 3.354761 4.253158 3.061894 1.749519 27 H 4.102806 4.149694 4.919717 4.256314 1.745308 28 H 4.789825 3.215605 3.703342 4.342145 2.871062 29 H 4.280993 4.337906 4.357451 4.908419 3.582093 30 H 4.136058 3.609079 3.209463 4.319816 4.132565 31 H 4.081641 6.726460 6.785738 5.693524 5.379376 32 H 3.790069 5.416313 5.824465 4.700177 3.698425 33 H 2.923425 5.320307 5.358178 4.093578 4.540434 34 H 4.035734 7.737852 7.209609 6.573823 7.001460 35 H 2.945575 6.936345 6.077842 5.690017 6.852766 36 H 3.987530 7.716073 6.969537 6.761379 7.168358 37 H 4.365952 6.701342 6.415347 6.436861 5.454388 38 H 4.344057 5.893978 6.059255 5.787632 4.052524 39 H 4.878450 7.292950 7.256260 6.857216 5.575586 40 H 6.638979 8.043863 6.653754 8.036410 9.148296 41 H 6.624110 8.842237 7.427064 8.550967 9.664838 42 H 6.348457 8.287996 6.700285 7.930270 9.616913 26 27 28 29 30 26 H 0.000000 27 H 1.758886 0.000000 28 H 4.142676 3.438907 0.000000 29 H 4.357747 3.239379 1.748415 0.000000 30 H 4.906363 4.349691 1.748666 1.755837 0.000000 31 H 3.924547 4.019907 6.920535 6.097450 7.017524 32 H 2.322842 2.401421 5.555906 5.018003 5.985626 33 H 2.898471 3.657515 6.189732 5.706061 6.250781 34 H 5.753511 5.628920 7.660744 6.454971 7.167516 35 H 5.708063 5.779714 7.119006 6.016435 6.316050 36 H 6.259604 5.825686 7.149210 5.728417 6.372600 37 H 5.233795 4.022766 5.007376 3.363316 4.648206 38 H 3.912742 2.463156 4.291082 3.005610 4.544407 39 H 5.022150 3.879622 5.968461 4.553649 5.963802 40 H 9.380429 8.900116 6.938201 6.155110 5.225846 41 H 9.641127 9.120804 7.764293 6.666767 6.089219 42 H 9.551534 9.326592 7.788086 7.008698 6.044647 31 32 33 34 35 31 H 0.000000 32 H 1.745140 0.000000 33 H 1.747765 1.756422 0.000000 34 H 2.590458 3.950791 3.368336 0.000000 35 H 3.613090 4.520963 3.550871 1.746728 0.000000 36 H 3.900868 4.801788 4.441111 1.743473 1.754290 37 H 4.403401 4.250510 4.920453 3.991868 4.189603 38 H 3.822429 3.085073 4.252224 4.493495 4.883446 39 H 3.286985 3.392199 4.332125 3.431591 4.316385 40 H 9.870674 9.667935 9.359853 8.539261 7.211331 41 H 9.410102 9.509987 9.124548 7.699910 6.446114 42 H 9.679248 9.704585 9.089176 8.109736 6.602595 36 37 38 39 40 36 H 0.000000 37 H 3.096064 0.000000 38 H 4.221713 1.750322 0.000000 39 H 3.273661 1.752152 1.749219 0.000000 40 H 7.047526 6.798313 7.948399 8.468181 0.000000 41 H 6.105272 6.402305 7.816685 7.966428 1.763707 42 H 6.725621 7.244191 8.441815 8.755071 1.775426 41 42 41 H 0.000000 42 H 1.762827 0.000000 Interatomic angles: C1-C2-N3=121.519 C2-N3-C4=119.4227 N3-C4-C5=121.2805 C2-C1-C6=121.0892 C1-C6-C7=123.5768 C6-C7-Si8=109.6886 C7-Si8-C9=108.5653 C7-Si8-C10=114.1199 C9-Si8-C10=106.1096 C7-Si8-C11=108.9172 C9-Si8-C11=110.8941 C10-Si8-C11=108.2262 C6-C7-Si12=116.2725 Si8-C7-Si12=115.4881 C7-Si12-C13=109.6484 C7-Si12-C14=108.8861 C13-Si12-C14=106.4164 C7-Si12-C15=111.0853 C13-Si12-C15=110.5839 C14-Si12-C15=110.0974 C2-N3-C16=121.0852 C4-N3-C16=119.4918 C2-C1-H17=117.6526 C6-C1-H17=121.2423 C1-C2-H18=121.4811 N3-C2-H18=116.9993 N3-C4-H19=116.6779 C5-C4-H19=122.0383 C4-C5-H20=118.1586 C6-C7-H21=104.0768 Si8-C7-H21=103.8505 Si12-C7-H21=105.9279 Si8-C9-H22=109.0304 Si8-C9-H23=115.6538 H22-C9-H23=106.7941 Si8-C9-H24=110.889 H22-C9-H24=106.8157 H23-C9-H24=107.2362 Si8-C10-H25=107.32 Si8-C10-H26=113.1605 H25-C10-H26=107.1363 Si8-C10-H27=113.711 H25-C10-H27=106.803 H26-C10-H27=108.3164 Si8-C11-H28=109.0636 Si8-C11-H29=111.5735 H28-C11-H29=106.9482 Si8-C11-H30=113.9949 H28-C11-H30=107.1347 H29-C11-H30=107.8047 Si12-C13-H31=108.3219 Si12-C13-H32=113.6047 H31-C13-H32=107.0138 Si12-C13-H33=112.7298 H31-C13-H33=106.8454 H32-C13-H33=107.9647 Si12-C14-H34=109.1717 Si12-C14-H35=111.8226 H34-C14-H35=106.7522 Si12-C14-H36=114.4704 H34-C14-H36=106.7027 H35-C14-H36=107.5269 Si12-C15-H37=113.057 Si12-C15-H38=112.1132 H37-C15-H38=107.1629 Si12-C15-H39=109.9329 H37-C15-H39=107.2336 H38-C15-H39=107.0388 N3-C16-H40=108.9941 N3-C16-H41=108.7757 H40-C16-H41=109.7171 N3-C16-H42=109.0048 H40-C16-H42=110.6784 H41-C16-H42=109.6366 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.553296 -1.128071 0.278620 2 6 0 -2.914268 -1.133303 0.421469 3 7 0 -3.664449 -0.100468 0.017518 4 6 0 -3.069373 0.970067 -0.545056 5 6 0 -1.718855 1.026189 -0.702569 6 6 0 -0.890080 -0.030308 -0.277363 7 6 0 0.615099 -0.004665 -0.561472 8 14 0 1.383299 1.674628 0.097781 9 6 0 1.225220 2.982388 -1.258677 10 6 0 3.212997 1.571542 0.511853 11 6 0 0.455515 2.202617 1.652499 12 14 0 1.599364 -1.605184 -0.105982 13 6 0 3.336687 -1.507103 -0.827156 14 6 0 0.760374 -3.097751 -0.928097 15 6 0 1.669929 -1.849328 1.761262 16 6 0 -5.151641 -0.117384 0.176399 17 1 0 -1.017039 -1.978321 0.626781 18 1 0 -3.426618 -1.964300 0.856465 19 1 0 -3.711583 1.761803 -0.868077 20 1 0 -1.301956 1.890232 -1.168473 21 1 0 0.679179 0.087900 -1.653791 22 1 0 1.711065 3.898254 -0.927058 23 1 0 0.210737 3.249068 -1.538503 24 1 0 1.737278 2.664782 -2.165831 25 1 0 3.513106 2.544365 0.899405 26 1 0 3.835394 1.366042 -0.352994 27 1 0 3.445851 0.842466 1.280348 28 1 0 0.951636 3.068834 2.085490 29 1 0 0.464958 1.420921 2.408728 30 1 0 -0.578526 2.481321 1.476175 31 1 0 3.731059 -2.517704 -0.907703 32 1 0 4.029638 -0.944483 -0.213918 33 1 0 3.352848 -1.081391 -1.828920 34 1 0 1.517236 -3.832660 -1.191166 35 1 0 0.257076 -2.820438 -1.853331 36 1 0 0.034930 -3.607533 -0.301343 37 1 0 0.685695 -1.929719 2.217993 38 1 0 2.189995 -1.035927 2.260960 39 1 0 2.209915 -2.764791 1.995630 40 1 0 -5.442197 0.675885 0.848022 41 1 0 -5.445617 -1.068630 0.588563 42 1 0 -5.610036 0.015731 -0.791540 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5617936 0.3067354 0.2316941 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1423.1792502164 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.66282489 A.U. after 12 cycles Convg = 0.5574D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001386167 -0.009829962 0.001440879 2 6 -0.000076671 -0.000612495 -0.001340140 3 7 0.000255535 0.000297645 0.000855041 4 6 -0.000202821 0.000156866 -0.000757570 5 6 0.000863373 0.000654613 0.000192588 6 6 -0.000065421 0.013741288 -0.003024892 7 6 0.001839569 -0.007210100 0.005496640 8 14 0.000901094 0.000524071 0.001333398 9 6 -0.000233129 0.000018488 -0.000885627 10 6 -0.000314801 -0.001250497 0.000323782 11 6 -0.000261088 -0.000461896 -0.001378546 12 14 0.000592947 0.004961599 -0.000572025 13 6 -0.000265468 0.000386317 0.000105522 14 6 0.000807645 0.000742376 -0.000563679 15 6 0.000794689 -0.000449992 0.000802545 16 6 0.000020109 -0.000058141 -0.000200289 17 1 0.000419954 0.000735643 0.000367212 18 1 0.000022741 0.000279403 -0.000034899 19 1 0.000011441 -0.000298180 0.000004100 20 1 -0.000469355 0.000213214 -0.000065801 21 1 -0.000983017 -0.001547935 -0.002149532 22 1 0.000209015 -0.000042812 0.000124976 23 1 -0.000036424 -0.000663267 0.000293991 24 1 -0.000311441 -0.000250138 -0.000132323 25 1 0.000178749 0.000163785 -0.000164980 26 1 0.000171872 0.000082008 0.000496169 27 1 -0.000474040 -0.000019718 -0.000350880 28 1 0.000148109 -0.000177706 0.000130260 29 1 -0.000645902 -0.000023190 0.000028594 30 1 0.000172257 0.000571394 0.000105620 31 1 -0.000250598 0.000276474 -0.000295391 32 1 0.000102458 0.000129229 0.000198851 33 1 -0.000007505 -0.000157127 0.000405359 34 1 -0.000506713 -0.000224426 -0.000081080 35 1 -0.000081135 -0.000328949 -0.000307415 36 1 -0.000683676 -0.000282640 -0.000117259 37 1 -0.000559280 -0.000322216 -0.000457528 38 1 0.000127282 0.000011709 -0.000084182 39 1 0.000113931 0.000257626 0.000123001 40 1 0.000089953 0.000051073 0.000060534 41 1 -0.000035607 0.000044751 0.000071672 42 1 0.000007536 -0.000088185 0.000003301 ------------------------------------------------------------------- Cartesian Forces: Max 0.013741288 RMS 0.001867168 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.001211( 1) 3 N 2 0.000546( 2) 1 -0.001377( 42) 4 C 3 0.000483( 3) 2 -0.000658( 43) 1 0.003954( 82) 0 5 C 4 -0.000116( 4) 3 0.000506( 44) 2 0.001869( 83) 0 6 C 1 0.000588( 5) 2 -0.002880( 45) 3 0.002422( 84) 0 7 C 6 -0.002759( 6) 1 0.005826( 46) 2 0.000071( 85) 0 8 Si 7 0.000792( 7) 6 -0.001151( 47) 1 0.008683( 86) 0 9 C 8 -0.000691( 8) 7 0.002846( 48) 6 -0.000429( 87) 0 10 C 8 0.000068( 9) 7 0.000814( 49) 6 -0.002106( 88) 0 11 C 8 -0.000526( 10) 7 -0.000043( 50) 6 0.002900( 89) 0 12 Si 7 0.000683( 11) 6 0.006410( 51) 1 0.011697( 90) 0 13 C 12 -0.000315( 12) 7 0.000080( 52) 6 -0.002676( 91) 0 14 C 12 -0.000259( 13) 7 0.004208( 53) 6 0.001401( 92) 0 15 C 12 0.000195( 14) 7 -0.001399( 54) 6 -0.001186( 93) 0 16 C 3 -0.000065( 15) 2 0.000356( 55) 1 0.000047( 94) 0 17 H 1 -0.000547( 16) 2 -0.000257( 56) 3 0.001305( 95) 0 18 H 2 -0.000036( 17) 1 -0.000038( 57) 6 -0.000481( 96) 0 19 H 4 0.000007( 18) 3 0.000010( 58) 2 0.000539( 97) 0 20 H 5 -0.000390( 19) 4 0.000526( 59) 3 -0.000398( 98) 0 21 H 7 -0.001459( 20) 6 0.005017( 60) 1 -0.000202( 99) 0 22 H 9 0.000105( 21) 8 0.000316( 61) 7 -0.000316( 100) 0 23 H 9 0.000108( 22) 8 -0.000730( 62) 7 0.001154( 101) 0 24 H 9 -0.000154( 23) 8 -0.000721( 63) 7 -0.000338( 102) 0 25 H 10 0.000037( 24) 8 0.000146( 64) 7 -0.000554( 103) 0 26 H 10 -0.000240( 25) 8 -0.000957( 65) 7 0.000162( 104) 0 27 H 10 0.000490( 26) 8 0.000513( 66) 7 0.000401( 105) 0 28 H 11 0.000156( 27) 8 0.000346( 67) 7 0.000260( 106) 0 29 H 11 0.000619( 28) 8 -0.000329( 68) 7 -0.000195( 107) 0 30 H 11 0.000231( 29) 8 -0.001147( 69) 7 0.000072( 108) 0 31 H 13 0.000433( 30) 12 0.000371( 70) 7 0.000159( 109) 0 32 H 13 -0.000196( 31) 12 -0.000144( 71) 7 -0.000286( 110) 0 33 H 13 -0.000156( 32) 12 -0.000818( 72) 7 0.000157( 111) 0 34 H 14 0.000236( 33) 12 -0.000047( 73) 7 0.000985( 112) 0 35 H 14 -0.000394( 34) 12 -0.000410( 74) 7 0.000228( 113) 0 36 H 14 0.000423( 35) 12 -0.000198( 75) 7 -0.001140( 114) 0 37 H 15 -0.000235( 36) 12 0.001411( 76) 7 0.000596( 115) 0 38 H 15 0.000086( 37) 12 -0.000257( 77) 7 -0.000035( 116) 0 39 H 15 -0.000128( 38) 12 -0.000495( 78) 7 -0.000275( 117) 0 40 H 16 0.000015( 39) 3 0.000119( 79) 2 0.000200( 118) 0 41 H 16 0.000059( 40) 3 0.000114( 80) 2 -0.000082( 119) 0 42 H 16 -0.000065( 41) 3 0.000053( 81) 2 -0.000104( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.011696923 RMS 0.001899562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 6 out of a maximum of 130 on scan point 20 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 5 6 Eigenvalues --- 0.00036 0.00065 0.00321 0.00425 0.00608 Eigenvalues --- 0.00750 0.01671 0.03304 0.03658 0.04195 Eigenvalues --- 0.05649 0.06245 0.07812 0.08001 0.08069 Eigenvalues --- 0.08207 0.08305 0.08355 0.08409 0.08952 Eigenvalues --- 0.09041 0.09308 0.09492 0.09679 0.10003 Eigenvalues --- 0.10674 0.11804 0.13121 0.13843 0.16144 Eigenvalues --- 0.17209 0.17804 0.18320 0.18518 0.18755 Eigenvalues --- 0.18959 0.19590 0.19895 0.20031 0.20180 Eigenvalues --- 0.20683 0.21798 0.22065 0.22757 0.23275 Eigenvalues --- 0.23615 0.24510 0.27107 0.28432 0.29508 Eigenvalues --- 0.30042 0.30193 0.30372 0.30747 0.31203 Eigenvalues --- 0.31728 0.31764 0.32014 0.32510 0.32701 Eigenvalues --- 0.33149 0.33348 0.33395 0.33727 0.33927 Eigenvalues --- 0.34160 0.34267 0.34729 0.35117 0.35185 Eigenvalues --- 0.35675 0.36404 0.36624 0.37442 0.37624 Eigenvalues --- 0.38187 0.38398 0.38413 0.38427 0.38465 Eigenvalues --- 0.38500 0.38528 0.38553 0.38622 0.38640 Eigenvalues --- 0.38692 0.38874 0.39140 0.39290 0.39396 Eigenvalues --- 0.39565 0.39999 0.40214 0.40631 0.40833 Eigenvalues --- 0.41176 0.41256 0.41309 0.41341 0.41612 Eigenvalues --- 0.43318 0.44742 0.46674 0.47277 0.49134 Eigenvalues --- 0.51398 0.51789 0.54048 0.56294 0.58264 Eigenvalues --- 0.61628 0.68768 0.74475 0.79444 0.84017 Eigenvalues --- 1.16217 2.15605 3.50431 24.157741000.00000 RFO step: Lambda=-1.68311946D-03. Quartic linear search produced a step of 0.37528. Maximum step size ( 0.071) exceeded in Quadratic search. -- Step size scaled by 0.265 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.58601 -0.00121 0.00009 -0.00056 -0.00047 2.58554 r2 2.53018 0.00055 -0.00002 0.00035 0.00032 2.53051 r3 2.54703 0.00048 0.00016 0.00034 0.00050 2.54753 r4 2.57160 -0.00012 -0.00003 -0.00071 -0.00074 2.57086 r5 2.64160 0.00059 -0.00025 0.00070 0.00046 2.64206 r6 2.89501 -0.00276 0.00013 -0.00544 -0.00531 2.88970 r7 3.70539 0.00079 -0.00090 0.00580 0.00490 3.71029 r8 3.57313 -0.00069 0.00002 -0.00105 -0.00103 3.57211 r9 3.55041 0.00007 -0.00025 0.00098 0.00073 3.55114 r10 3.56388 -0.00053 -0.00014 -0.00070 -0.00084 3.56304 r11 3.65354 0.00068 -0.00130 0.00154 0.00024 3.65378 r12 3.55952 -0.00031 -0.00016 -0.00018 -0.00034 3.55918 r13 3.58925 -0.00026 -0.00040 -0.00035 -0.00075 3.58850 r14 3.56111 0.00020 0.00026 0.00033 0.00059 3.56170 r15 2.82656 -0.00007 0.00004 -0.00033 -0.00029 2.82627 r16 2.01033 -0.00055 0.00015 -0.00029 -0.00014 2.01019 r17 2.01969 -0.00004 0.00000 0.00000 0.00000 2.01969 r18 2.02088 0.00001 -0.00001 0.00003 0.00003 2.02090 r19 2.01541 -0.00039 0.00027 -0.00016 0.00011 2.01552 r20 2.07512 -0.00146 0.00039 -0.00311 -0.00272 2.07240 r21 2.05696 0.00011 -0.00002 0.00003 0.00000 2.05697 r22 2.05155 0.00011 -0.00001 0.00020 0.00019 2.05173 r23 2.05799 -0.00015 0.00003 -0.00029 -0.00026 2.05772 r24 2.05854 0.00004 -0.00002 0.00002 0.00000 2.05854 r25 2.05065 -0.00024 0.00002 0.00004 0.00006 2.05071 r26 2.04960 0.00049 0.00004 -0.00002 0.00002 2.04962 r27 2.05620 0.00016 -0.00003 0.00000 -0.00003 2.05617 r28 2.05539 0.00062 -0.00005 0.00020 0.00015 2.05554 r29 2.05103 0.00023 0.00003 0.00035 0.00038 2.05141 r30 2.05566 0.00043 0.00000 0.00021 0.00021 2.05587 r31 2.04648 -0.00020 0.00020 -0.00074 -0.00053 2.04595 r32 2.05713 -0.00016 -0.00004 0.00040 0.00036 2.05749 r33 2.05463 0.00024 -0.00002 0.00038 0.00036 2.05499 r34 2.05821 -0.00039 0.00016 -0.00060 -0.00044 2.05777 r35 2.05187 0.00042 -0.00026 0.00039 0.00013 2.05200 r36 2.05605 -0.00024 -0.00008 0.00005 -0.00004 2.05602 r37 2.05432 0.00009 0.00012 -0.00085 -0.00073 2.05359 r38 2.05675 -0.00013 0.00003 0.00005 0.00008 2.05683 r39 2.03948 0.00001 -0.00001 -0.00004 -0.00004 2.03944 r40 2.03632 0.00006 -0.00001 0.00004 0.00003 2.03636 r41 2.03946 -0.00007 0.00001 0.00006 0.00008 2.03954 a1 2.12091 -0.00138 -0.00007 0.00076 0.00069 2.12160 a2 2.08432 -0.00066 0.00021 -0.00046 -0.00025 2.08407 a3 2.11674 0.00051 -0.00010 0.00008 -0.00002 2.11673 a4 2.11340 -0.00288 -0.00024 -0.00035 -0.00059 2.11281 a5 2.15682 0.00583 0.00003 0.00435 0.00438 2.16120 a6 1.91443 -0.00115 -0.00061 -0.00887 -0.00948 1.90494 a7 1.89482 0.00285 -0.00132 0.00321 0.00189 1.89671 a8 1.99177 0.00081 -0.00102 0.00035 -0.00067 1.99110 a9 1.90096 -0.00004 -0.00020 0.00075 0.00056 1.90152 a10 2.02934 0.00641 -0.00066 0.00401 0.00335 2.03269 a11 1.91373 0.00008 0.00039 -0.00229 -0.00190 1.91182 a12 1.90042 0.00421 -0.00348 0.00502 0.00153 1.90195 a13 1.93880 -0.00140 0.00175 -0.00031 0.00144 1.94024 a14 2.11334 0.00036 -0.00013 0.00044 0.00031 2.11364 a15 2.05343 -0.00026 0.00011 0.00020 0.00031 2.05374 a16 2.12025 -0.00004 0.00006 -0.00040 -0.00035 2.11990 a17 2.03641 0.00001 -0.00003 -0.00020 -0.00024 2.03618 a18 2.06226 0.00053 0.00037 0.00086 0.00124 2.06349 a19 1.81648 0.00502 -0.00188 0.01212 0.01024 1.82672 a20 1.90294 0.00032 0.00022 -0.00061 -0.00039 1.90255 a21 2.01854 -0.00073 -0.00071 -0.00185 -0.00256 2.01598 a22 1.93538 -0.00072 0.00054 0.00077 0.00131 1.93669 a23 1.87309 0.00015 0.00076 -0.00052 0.00024 1.87333 a24 1.97502 -0.00096 0.00031 -0.00409 -0.00378 1.97124 a25 1.98463 0.00051 -0.00096 0.00458 0.00362 1.98825 a26 1.90352 0.00035 0.00023 0.00041 0.00064 1.90416 a27 1.94732 -0.00033 0.00025 0.00084 0.00109 1.94842 a28 1.98959 -0.00115 -0.00062 -0.00244 -0.00306 1.98652 a29 1.89057 0.00037 -0.00014 0.00200 0.00186 1.89244 a30 1.98278 -0.00014 -0.00093 0.00271 0.00178 1.98456 a31 1.96751 -0.00082 0.00103 -0.00500 -0.00397 1.96354 a32 1.90541 -0.00005 0.00097 -0.00208 -0.00111 1.90429 a33 1.95167 -0.00041 -0.00127 0.00042 -0.00085 1.95082 a34 1.99788 -0.00020 0.00055 0.00123 0.00178 1.99967 a35 1.97322 0.00141 0.00130 0.00168 0.00298 1.97619 a36 1.95675 -0.00026 -0.00090 0.00127 0.00037 1.95712 a37 1.91869 -0.00049 0.00006 -0.00196 -0.00190 1.91679 a38 1.90231 0.00012 -0.00001 0.00011 0.00010 1.90241 a39 1.89849 0.00011 -0.00004 0.00018 0.00013 1.89863 a40 1.90249 0.00005 0.00003 0.00015 0.00018 1.90267 d1 0.00174 0.00395 -0.00053 0.00084 0.00031 0.00205 d2 -0.00796 0.00187 0.00040 0.00014 0.00054 -0.00743 d3 0.01813 0.00242 -0.00026 0.00014 -0.00012 0.01801 d4 3.22532 0.00007 0.00009 0.00225 0.00234 3.22766 d6 4.76259 -0.00043 -0.00248 -0.00431 -0.00679 4.75580 d7 2.70127 -0.00211 -0.00279 -0.00362 -0.00641 2.69486 d8 0.58865 0.00290 -0.00434 -0.00102 -0.00536 0.58329 d10 2.95129 -0.00268 0.00061 -0.01068 -0.01007 2.94122 d11 0.92567 0.00140 -0.00043 -0.00447 -0.00490 0.92077 d12 5.08988 -0.00119 -0.00102 -0.00505 -0.00607 5.08380 d13 3.13988 0.00005 -0.00047 -0.00137 -0.00184 3.13804 d14 3.13467 0.00130 -0.00160 0.00294 0.00134 3.13601 d15 3.15463 -0.00048 0.00022 -0.00160 -0.00138 3.15325 d16 3.12233 0.00054 0.00015 0.00087 0.00103 3.12336 d17 3.12435 -0.00040 0.00037 -0.00120 -0.00082 3.12353 d18 8.30880 -0.00020 0.01863 0.01407 0.03269 8.34149 d19 3.20952 -0.00032 -0.00033 0.01788 0.01755 3.22707 d20 1.10967 0.00115 -0.00010 0.02003 0.01993 1.12960 d21 5.25739 -0.00034 0.00006 0.01787 0.01793 5.27533 d22 3.17832 -0.00055 0.00160 -0.00130 0.00031 3.17863 d23 1.11925 0.00016 0.00069 0.00277 0.00346 1.12271 d24 5.23580 0.00040 0.00133 0.00260 0.00393 5.23973 d25 3.02781 0.00026 0.00037 0.00109 0.00146 3.02927 d26 0.96966 -0.00019 0.00017 -0.00076 -0.00058 0.96908 d27 5.11647 0.00007 0.00017 -0.00018 -0.00001 5.11646 d28 3.52085 0.00016 -0.00202 -0.00217 -0.00420 3.51665 d29 1.44817 -0.00029 -0.00121 -0.00595 -0.00716 1.44100 d30 5.58058 0.00016 -0.00149 -0.00375 -0.00524 5.57535 d31 2.56797 0.00098 0.00162 0.02180 0.02342 2.59139 d32 0.51022 0.00023 0.00183 0.02097 0.02279 0.53302 d33 4.65378 -0.00114 0.00363 0.01854 0.02217 4.67595 d34 1.03083 0.00060 -0.00172 -0.00643 -0.00815 1.02268 d35 -1.08579 -0.00004 -0.00148 -0.00870 -0.01018 -1.09597 d36 3.12161 -0.00027 -0.00065 -0.00854 -0.00919 3.11242 d37 -4.24888 0.00020 0.00112 0.01919 0.02031 -4.22857 d38 -0.05303 -0.00008 0.00123 0.01964 0.02087 -0.03216 d39 -2.13878 -0.00010 0.00123 0.01899 0.02022 -2.11856 d5 10.23914 0.00868 0.01571 0.02166 0.03738 10.27652 d9 6.28319 0.01170 0.00000 0.00000 0.00000 6.28319 Item Value Threshold Converged? Maximum Force 0.008683 0.002500 NO RMS Force 0.001578 0.001667 YES Maximum Displacement 0.037377 0.010000 NO RMS Displacement 0.007840 0.006667 NO Predicted change in Energy=-4.385001D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.368210( 1) 3 3 N 2 1.339088( 2) 1 121.559( 42) 4 4 C 3 1.348097( 3) 2 119.409( 43) 1 0.118( 82) 0 5 5 C 4 1.360438( 4) 3 121.279( 44) 2 -0.426( 83) 0 6 6 C 1 1.398117( 5) 2 121.055( 45) 3 1.032( 84) 0 7 7 C 6 1.529163( 6) 1 123.828( 46) 2 184.931( 85) 0 8 8 Si 7 1.963402( 7) 6 109.145( 47) 1 588.801( 86) 0 9 9 C 8 1.890277( 8) 7 108.673( 48) 6 272.487( 87) 0 10 10 C 8 1.879184( 9) 7 114.081( 49) 6 154.404( 88) 0 11 11 C 8 1.885481( 10) 7 108.949( 50) 6 33.420( 89) 0 12 12 Si 7 1.933497( 11) 6 116.464( 51) 1 360.000( 90) 0 13 13 C 12 1.883437( 12) 7 109.539( 52) 6 168.520( 91) 0 14 14 C 12 1.898954( 13) 7 108.974( 53) 6 52.756( 92) 0 15 15 C 12 1.884770( 14) 7 111.168( 54) 6 291.281( 93) 0 16 16 C 3 1.495595( 15) 2 121.103( 55) 1 179.796( 94) 0 17 17 H 1 1.063746( 16) 2 117.670( 56) 3 179.680( 95) 0 18 18 H 2 1.068776( 17) 1 121.461( 57) 6 180.668( 96) 0 19 19 H 4 1.069416( 18) 3 116.664( 58) 2 178.955( 97) 0 20 20 H 5 1.066568( 19) 4 118.230( 59) 3 178.965( 98) 0 21 21 H 7 1.096666( 20) 6 104.664( 60) 1 477.932( 99) 0 22 22 H 9 1.088500( 21) 8 109.008( 61) 7 184.897(100) 0 23 23 H 9 1.085730( 22) 8 115.507( 62) 7 64.721(101) 0 24 24 H 9 1.088900( 23) 8 110.964( 63) 7 302.254(102) 0 25 25 H 10 1.089333( 24) 8 107.334( 64) 7 182.122(103) 0 26 26 H 10 1.085191( 25) 8 112.944( 65) 7 64.327(104) 0 27 27 H 10 1.084613( 26) 8 113.918( 66) 7 300.215(105) 0 28 28 H 11 1.088078( 27) 8 109.100( 67) 7 173.565(106) 0 29 29 H 11 1.087746( 28) 8 111.636( 68) 7 55.524(107) 0 30 30 H 11 1.085562( 29) 8 113.819( 69) 7 293.151(108) 0 31 31 H 13 1.087920( 30) 12 108.429( 70) 7 201.489(109) 0 32 32 H 13 1.082670( 31) 12 113.707( 71) 7 82.563(110) 0 33 33 H 13 1.088778( 32) 12 112.502( 72) 7 319.444(111) 0 34 34 H 14 1.087452( 33) 12 109.108( 73) 7 148.476(112) 0 35 35 H 14 1.088926( 34) 12 111.774( 74) 7 30.540(113) 0 36 36 H 14 1.085873( 35) 12 114.572( 75) 7 267.912(114) 0 37 37 H 15 1.087998( 36) 12 113.228( 76) 7 58.595(115) 0 38 38 H 15 1.086714( 37) 12 112.135( 77) 7 -62.795(116) 0 39 39 H 15 1.088428( 38) 12 109.824( 78) 7 178.329(117) 0 40 40 H 16 1.079225( 39) 3 109.000( 79) 2 -242.279(118) 0 41 41 H 16 1.077593( 40) 3 108.783( 80) 2 -1.843(119) 0 42 42 H 16 1.079279( 41) 3 109.015( 81) 2 -121.385(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.368210 3 7 0 1.141044 0.000000 2.069049 4 6 0 2.319740 0.002413 1.414806 5 6 0 2.373095 -0.003786 0.055429 6 6 0 1.197532 -0.021568 -0.721238 7 6 0 1.275881 0.086231 -2.244583 8 14 0 2.439697 -1.337880 -2.931886 9 6 0 4.225377 -0.717888 -2.921720 10 6 0 2.073448 -1.838185 -4.705834 11 6 0 2.251285 -2.863143 -1.839589 12 14 0 -0.405222 0.260886 -3.183626 13 6 0 -0.078481 0.728175 -4.978679 14 6 0 -1.385628 1.702838 -2.431561 15 6 0 -1.411569 -1.329306 -3.079142 16 6 0 1.129152 0.004553 3.564590 17 1 0 -0.942074 -0.005264 -0.493987 18 1 0 -0.911641 0.005791 1.926026 19 1 0 3.203058 0.019734 2.017385 20 1 0 3.331624 0.015461 -0.411923 21 1 0 1.843834 1.006075 -2.428954 22 1 0 4.864210 -1.469378 -3.382142 23 1 0 4.642561 -0.510061 -1.941121 24 1 0 4.326451 0.188572 -3.516545 25 1 0 2.750443 -2.652998 -4.959611 26 1 0 2.255740 -1.039022 -5.416993 27 1 0 1.065228 -2.207374 -4.859382 28 1 0 2.805373 -3.688506 -2.281942 29 1 0 1.212998 -3.179420 -1.768031 30 1 0 2.628449 -2.729051 -0.830525 31 1 0 -0.977790 1.187256 -5.383718 32 1 0 0.159192 -0.117033 -5.612168 33 1 0 0.722066 1.459146 -5.079891 34 1 0 -1.989405 2.166219 -3.208274 35 1 0 -0.728180 2.477103 -2.039089 36 1 0 -2.067647 1.418743 -1.635784 37 1 0 -1.633027 -1.630602 -2.057420 38 1 0 -0.907675 -2.164929 -3.557444 39 1 0 -2.364280 -1.197363 -3.588660 40 1 0 1.599324 -0.898553 3.922450 41 1 0 0.106812 0.040286 3.903339 42 1 0 1.659358 0.875736 3.917811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368210 0.000000 3 N 2.362826 1.339088 0.000000 4 C 2.717145 2.320209 1.348097 0.000000 5 C 2.373745 2.712008 2.360642 1.360438 0.000000 6 C 1.398117 2.408389 2.790942 2.413009 1.409069 7 C 2.583305 3.832438 4.316601 3.806285 2.549910 8 Si 4.042029 5.121803 5.337207 4.550221 3.272353 9 C 5.187063 6.064048 5.910690 4.791216 3.578311 10 C 5.461042 6.676235 7.081479 6.396147 5.111206 11 C 4.080436 4.853437 4.970682 4.336726 3.432471 12 Si 3.219898 4.577278 5.481751 5.351430 4.275578 13 C 5.032260 6.389006 7.189433 6.866939 5.646967 14 C 3.275990 4.388380 5.434999 5.604975 4.819303 15 C 3.638777 4.851651 5.898030 5.990970 5.089815 16 C 3.739159 2.469634 1.495595 2.457453 3.723127 17 H 1.063746 2.086938 3.302812 3.779284 3.360388 18 H 2.130892 1.068776 2.057670 3.271572 3.780042 19 H 3.785474 3.268241 2.062755 1.069416 2.130414 20 H 3.357029 3.777411 3.309699 2.088306 1.066568 21 H 3.211188 4.339397 4.662417 4.001040 2.733513 22 H 6.103973 6.955965 6.762878 5.625940 4.491158 23 H 5.057814 5.724089 5.348107 4.113438 3.064800 24 H 5.578515 6.527983 6.432825 5.327267 4.075733 25 H 6.261077 7.392202 7.683140 6.918809 5.684307 26 H 5.959173 7.225434 7.639564 6.911018 5.570717 27 H 5.442500 6.692541 7.271960 6.769224 5.542714 28 H 5.165506 5.899051 5.941901 5.246396 4.384898 29 H 3.834842 4.627751 4.983681 4.634587 3.841287 30 H 3.878947 4.380741 4.250603 3.549325 2.877011 31 H 5.599113 6.924895 7.838544 7.648365 6.498563 32 H 5.615645 6.983173 7.744600 7.352592 6.085708 33 H 5.334396 6.650450 7.308351 6.845125 5.589059 34 H 4.352386 5.440077 6.507101 6.680095 5.864476 35 H 3.290011 4.275040 5.148479 5.229082 4.489957 36 H 2.993958 3.913051 5.102383 5.528224 4.960239 37 H 3.091702 4.130446 5.232789 5.508854 4.812450 38 H 4.262182 5.456451 6.367228 6.311644 5.337306 39 H 4.461163 5.620859 6.762443 6.958030 6.094811 40 H 4.330225 3.144739 2.110098 2.760257 4.043907 41 H 3.905008 2.537699 2.106153 3.330358 4.465915 42 H 4.343918 3.165573 2.110328 2.732001 4.025044 6 7 8 9 10 6 C 0.000000 7 C 1.529163 0.000000 8 Si 2.857030 1.963402 0.000000 9 C 3.807208 3.131238 1.890277 0.000000 10 C 4.465908 3.224476 1.879184 3.011466 0.000000 11 C 3.230427 3.132769 1.885481 3.109689 3.049184 12 Si 2.951602 1.933497 3.273070 4.740152 3.587063 13 C 4.507342 3.117959 3.846968 4.984513 3.360275 14 C 3.545630 3.119617 4.912169 6.130543 5.447603 15 C 3.751973 3.150019 3.854090 5.672193 3.879488 16 C 4.286453 5.811600 6.761942 7.223625 8.525684 17 H 2.151702 2.827062 4.376710 5.753632 5.494782 18 H 3.384873 4.710171 6.052787 7.100233 7.502838 19 H 3.394687 4.677907 5.188557 5.097449 7.066085 20 H 2.156710 2.754947 2.996211 2.763273 4.843210 21 H 2.095245 1.096666 2.470246 2.981043 3.650578 22 H 4.756163 4.073090 2.469470 1.088500 3.110712 23 H 3.687135 3.432519 2.553333 1.085730 4.000986 24 H 4.200957 3.306711 2.496342 1.088900 3.255484 25 H 5.224918 4.129054 2.436754 3.173812 1.089333 26 H 4.919871 3.505781 2.509764 3.195150 1.085191 27 H 4.681826 3.484562 2.521988 3.994952 1.084613 28 H 4.297370 4.073007 2.466088 3.354147 3.136025 29 H 3.326868 3.300839 2.500124 4.057656 3.342151 30 H 3.064300 3.428529 2.527192 3.311805 4.014932 31 H 5.285073 4.018140 4.905814 6.063329 4.350043 32 H 5.000846 3.553721 3.724927 4.912576 2.729136 33 H 4.627790 3.198527 3.922695 4.655145 3.583092 34 H 4.596556 3.989629 5.654383 6.857383 5.897857 35 H 3.418838 3.126460 5.038514 5.960263 5.795029 36 H 3.684058 3.650397 5.440129 6.769119 6.097660 37 H 3.519438 3.382941 4.175819 5.991742 4.560170 38 H 4.131581 3.399888 3.504316 5.370875 3.211333 39 H 4.721346 4.087166 4.850700 6.640654 4.620840 40 H 4.742824 6.253537 6.919622 7.332903 8.692237 41 H 4.751864 6.258257 7.352686 8.007424 9.028520 42 H 4.747548 6.224587 7.240675 7.476850 9.050088 11 12 13 14 15 11 C 0.000000 12 Si 4.315440 0.000000 13 C 5.308414 1.883437 0.000000 14 C 5.867346 1.898954 3.024304 0.000000 15 C 4.160006 1.884770 3.101385 3.100634 0.000000 16 C 6.219970 6.925202 8.658490 6.720276 7.236962 17 H 4.491733 2.755576 4.625601 2.620790 2.942200 18 H 5.693395 5.141019 6.992207 4.700340 5.204241 19 H 4.908473 6.334694 7.759852 6.609236 7.006374 20 H 3.389945 4.659033 5.743870 5.401726 5.605385 21 H 3.934999 2.486582 3.205249 3.303772 4.058866 22 H 3.339076 5.549787 5.639890 7.072979 6.284650 23 H 3.356413 5.255310 5.748758 6.440226 6.214398 24 H 4.053574 4.743922 4.672519 6.008165 5.951483 25 H 3.166679 4.647910 4.408572 6.517011 4.755068 26 H 4.015626 3.709233 2.960353 5.448868 4.358780 27 H 3.309971 3.326062 3.152737 5.214477 3.174080 28 H 1.088078 5.169008 5.924194 6.830334 4.897341 29 H 1.087746 4.056877 5.219720 5.570420 3.468470 30 H 1.085562 4.866206 6.040452 6.190135 4.830870 31 H 6.276424 2.454873 1.087920 3.024465 3.439813 32 H 5.113739 2.521746 1.082670 3.976766 3.217625 33 H 5.614290 2.510464 1.088778 3.393437 4.041146 34 H 6.719467 2.478011 2.975556 1.087452 3.545316 35 H 6.118434 2.515131 3.481673 1.088926 4.004682 36 H 6.085167 2.549530 3.950774 1.085873 3.172616 37 H 4.080991 2.520629 4.063767 3.363482 1.087998 38 H 3.662998 2.505349 3.328291 4.056559 1.086714 39 H 5.209367 2.475571 3.296169 3.272278 1.088428 40 H 6.122562 7.473876 9.202792 7.486697 7.633697 41 H 6.783059 7.108862 8.910543 6.717322 7.275734 42 H 6.890374 7.420980 9.065837 7.090174 7.952997 16 17 18 19 20 16 C 0.000000 17 H 4.556547 0.000000 18 H 2.617199 2.420230 0.000000 19 H 2.587500 4.846621 4.115736 0.000000 20 H 4.545730 4.274537 4.844729 2.432712 0.000000 21 H 6.118528 3.539518 5.249673 4.752925 2.695042 22 H 8.023728 6.648158 7.982056 5.842240 3.657289 23 H 6.551467 5.791128 6.787495 4.245306 2.081628 24 H 7.771683 6.077071 7.555965 5.649328 3.264709 25 H 9.074865 6.370791 8.239662 7.485108 5.304707 26 H 9.111920 5.960760 8.064978 7.568907 5.226872 27 H 8.709765 5.285378 7.405935 7.537921 5.464196 28 H 7.115500 5.550353 6.720939 5.691521 4.182498 29 H 6.211406 4.042622 5.320312 5.340815 4.066310 30 H 5.388647 4.503433 5.254538 3.999574 2.863918 31 H 9.268776 5.033174 7.404903 8.580147 6.683031 32 H 9.228678 5.236512 7.614863 8.215468 6.092982 33 H 8.775455 5.093562 7.339218 7.654970 5.539309 34 H 7.763368 3.630371 5.673629 7.673108 6.384254 35 H 6.400344 2.931763 4.675808 6.160217 5.018900 36 H 6.266047 2.144390 4.002409 6.563779 5.711319 37 H 6.473822 2.358700 4.366466 6.535700 5.483152 38 H 7.718723 3.748347 5.897498 7.262892 5.711397 39 H 8.050941 3.608430 5.828336 7.994017 6.633696 40 H 1.079225 5.173161 3.332940 2.654145 4.756373 41 H 1.077593 4.520920 2.224455 3.625463 5.387163 42 H 1.079279 5.196881 3.366608 2.593716 4.720503 21 22 23 24 25 21 H 0.000000 22 H 4.019839 0.000000 23 H 3.220174 1.745267 0.000000 24 H 2.830998 1.748155 1.752134 0.000000 25 H 4.540372 2.890913 4.157352 3.555385 0.000000 26 H 3.644237 3.336157 4.249518 3.067008 1.748956 27 H 4.103591 4.142359 4.918783 4.263724 1.746017 28 H 4.794295 3.220836 3.686995 4.343922 2.871447 29 H 4.284057 4.342919 4.349407 4.908591 3.581486 30 H 4.137845 3.618860 3.195933 4.313982 4.131588 31 H 4.089623 6.722572 6.805931 5.711277 5.369091 32 H 3.772564 5.379503 5.807896 4.674514 3.683956 33 H 2.913950 5.349389 5.394435 4.129165 4.586776 34 H 4.080073 7.760144 7.262997 6.625417 6.982707 35 H 2.988507 6.975193 6.146348 5.741911 6.851876 36 H 4.012368 7.709841 6.988591 6.777542 7.130280 37 H 4.379346 6.632871 6.375903 6.399518 5.355635 38 H 4.347362 5.816285 6.013003 5.739052 3.947925 39 H 4.889609 7.236553 7.230669 6.833147 5.491700 40 H 6.635340 8.021371 6.617680 7.997357 9.126564 41 H 6.636862 8.831203 7.418464 8.537097 9.632988 42 H 6.350784 8.310231 6.719153 7.928129 9.615147 26 27 28 29 30 26 H 0.000000 27 H 1.758777 0.000000 28 H 4.141305 3.444568 0.000000 29 H 4.357010 3.243942 1.748980 0.000000 30 H 4.902122 4.352872 1.748847 1.756489 0.000000 31 H 3.925957 3.996544 6.906981 6.077878 7.005282 32 H 2.298624 2.399399 5.554106 5.026541 5.981971 33 H 2.950701 3.689141 6.218281 5.720641 6.263577 34 H 5.759624 5.584376 7.624027 6.395744 7.137362 35 H 5.716393 5.754537 7.110535 5.986476 6.311230 36 H 6.247386 5.775398 7.088570 5.650064 6.317115 37 H 5.172930 3.932460 4.897425 3.253067 4.568593 38 H 3.838331 2.364147 4.211284 2.954394 4.500943 39 H 4.971163 3.794256 5.885457 4.476623 5.905989 40 H 9.363537 8.894878 6.908898 6.142734 5.196210 41 H 9.625559 9.097022 7.709982 6.614725 6.036336 42 H 9.547803 9.321892 7.783482 6.998023 6.039894 31 32 33 34 35 31 H 0.000000 32 H 1.745305 0.000000 33 H 1.748070 1.756271 0.000000 34 H 2.591194 3.950749 3.369715 0.000000 35 H 3.593404 4.503761 3.519364 1.747665 0.000000 36 H 3.910036 4.809267 4.432382 1.742862 1.754125 37 H 4.408391 4.259011 4.922229 3.983381 4.206225 38 H 3.818027 3.090950 4.255329 4.477823 4.887339 39 H 3.291048 3.410221 4.336628 3.405718 4.310417 40 H 9.879113 9.674384 9.347218 8.550967 7.235487 41 H 9.420262 9.516952 9.115379 7.712896 6.476708 42 H 9.673161 9.698278 9.065182 8.109249 6.614331 36 37 38 39 40 36 H 0.000000 37 H 3.108887 0.000000 38 H 4.228595 1.749775 0.000000 39 H 3.278068 1.751320 1.748958 0.000000 40 H 7.050567 6.836874 7.989842 8.498012 0.000000 41 H 6.108216 6.430362 7.845727 7.985494 1.763342 42 H 6.710279 7.268075 8.468455 8.765529 1.775310 41 42 41 H 0.000000 42 H 1.763118 0.000000 Interatomic angles: C1-C2-N3=121.5586 C2-N3-C4=119.4086 N3-C4-C5=121.2794 C2-C1-C6=121.0552 C1-C6-C7=123.8278 C6-C7-Si8=109.1452 C7-Si8-C9=108.6734 C7-Si8-C10=114.0814 C9-Si8-C10=106.0522 C7-Si8-C11=108.9491 C9-Si8-C11=110.8922 C10-Si8-C11=108.1816 C6-C7-Si12=116.4645 Si8-C7-Si12=114.2605 C7-Si12-C13=109.5394 C7-Si12-C14=108.974 C13-Si12-C14=106.1783 C7-Si12-C15=111.1678 C13-Si12-C15=110.7805 C14-Si12-C15=110.0622 C2-N3-C16=121.1029 C4-N3-C16=119.4878 C2-C1-H17=117.6704 C6-C1-H17=121.2602 C1-C2-H18=121.4612 N3-C2-H18=116.9792 N3-C4-H19=116.6644 C5-C4-H19=122.0532 C4-C5-H20=118.2296 C6-C7-H21=104.6636 Si8-C7-H21=104.0368 Si12-C7-H21=107.0298 Si8-C9-H22=109.0081 Si8-C9-H23=115.507 H22-C9-H23=106.7786 Si8-C9-H24=110.9642 H22-C9-H24=106.8089 H23-C9-H24=107.3589 Si8-C10-H25=107.3338 Si8-C10-H26=112.9439 H25-C10-H26=107.0841 Si8-C10-H27=113.9184 H25-C10-H27=106.8649 H26-C10-H27=108.3032 Si8-C11-H28=109.1004 Si8-C11-H29=111.636 H28-C11-H29=106.9937 Si8-C11-H30=113.8193 H28-C11-H30=107.1377 H29-C11-H30=107.8427 Si12-C13-H31=108.4287 Si12-C13-H32=113.7067 H31-C13-H32=107.0407 Si12-C13-H33=112.5024 H31-C13-H33=106.8511 H32-C13-H33=107.9578 Si12-C14-H34=109.1079 Si12-C14-H35=111.774 H34-C14-H35=106.838 Si12-C14-H36=114.5725 H34-C14-H36=106.6303 H35-C14-H36=107.524 Si12-C15-H37=113.2276 Si12-C15-H38=112.1347 H37-C15-H38=107.1434 Si12-C15-H39=109.824 H37-C15-H39=107.1581 H38-C15-H39=107.0403 N3-C16-H40=108.9999 N3-C16-H41=108.7833 H40-C16-H41=109.6838 N3-C16-H42=109.0149 H40-C16-H42=110.6662 H41-C16-H42=109.6591 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.546772 -1.126554 0.291803 2 6 0 -2.906819 -1.134239 0.440837 3 7 0 -3.663902 -0.113609 0.018586 4 6 0 -3.076212 0.947379 -0.569877 5 6 0 -1.727179 1.005651 -0.735729 6 6 0 -0.891197 -0.037722 -0.290777 7 6 0 0.608632 -0.006259 -0.587195 8 14 0 1.365996 1.669398 0.100930 9 6 0 1.202209 2.999868 -1.231801 10 6 0 3.196461 1.570696 0.514438 11 6 0 0.435633 2.165386 1.664087 12 14 0 1.614443 -1.587350 -0.110849 13 6 0 3.336926 -1.489544 -0.866376 14 6 0 0.781288 -3.106537 -0.887992 15 6 0 1.715505 -1.791678 1.760086 16 6 0 -5.150325 -0.134692 0.182622 17 1 0 -1.005341 -1.967370 0.654343 18 1 0 -3.413583 -1.958502 0.894780 19 1 0 -3.723625 1.729520 -0.905680 20 1 0 -1.315211 1.860488 -1.222661 21 1 0 0.674116 0.099909 -1.676744 22 1 0 1.697711 3.906822 -0.890123 23 1 0 0.185551 3.277488 -1.492841 24 1 0 1.701699 2.695012 -2.150102 25 1 0 3.490569 2.538626 0.918489 26 1 0 3.817521 1.386644 -0.356222 27 1 0 3.437688 0.828745 1.267900 28 1 0 0.924705 3.028658 2.110722 29 1 0 0.449643 1.371885 2.407963 30 1 0 -0.600171 2.439364 1.489469 31 1 0 3.743397 -2.496829 -0.927427 32 1 0 4.034643 -0.900580 -0.284580 33 1 0 3.325440 -1.091865 -1.879864 34 1 0 1.541157 -3.848262 -1.122505 35 1 0 0.282513 -2.859176 -1.823831 36 1 0 0.053466 -3.598368 -0.249638 37 1 0 0.740336 -1.863662 2.237163 38 1 0 2.243948 -0.968759 2.233899 39 1 0 2.259854 -2.702345 2.003077 40 1 0 -5.444835 0.682952 0.822504 41 1 0 -5.436321 -1.070301 0.634339 42 1 0 -5.612587 -0.044019 -0.788427 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5654522 0.3064776 0.2324850 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1424.4903533396 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.66324635 A.U. after 12 cycles Convg = 0.6268D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001131528 -0.010093797 0.000980458 2 6 -0.000055989 -0.000622211 -0.001018380 3 7 0.000206516 0.000243988 0.000616954 4 6 -0.000156943 0.000075178 -0.000501848 5 6 0.000488633 0.000529562 0.000092540 6 6 0.000714563 0.015377499 -0.002303176 7 6 0.001084215 -0.010876737 0.004403660 8 14 0.001217498 0.000425163 0.000931491 9 6 -0.000209312 0.000031104 -0.000643963 10 6 -0.000318592 -0.000962530 0.000128279 11 6 -0.000329279 -0.000279795 -0.000960482 12 14 0.000459322 0.006624660 0.000008328 13 6 -0.000105682 0.000286246 0.000017882 14 6 0.000243706 0.000470588 -0.000489257 15 6 0.000779127 -0.000491409 0.000764430 16 6 0.000020245 -0.000057292 -0.000148983 17 1 0.000302115 0.000695672 0.000153700 18 1 0.000013125 0.000248657 -0.000032529 19 1 0.000010024 -0.000214707 0.000004150 20 1 -0.000312779 0.000291440 -0.000084114 21 1 -0.001447902 -0.001107095 -0.002029638 22 1 0.000192470 -0.000065626 0.000170526 23 1 -0.000034280 -0.000621834 0.000246964 24 1 -0.000284006 -0.000156610 -0.000097956 25 1 0.000140714 0.000112401 -0.000054254 26 1 0.000199677 0.000026038 0.000349183 27 1 0.000010483 0.000026424 -0.000355995 28 1 0.000098798 -0.000135518 0.000086396 29 1 -0.000490018 -0.000028237 0.000034278 30 1 0.000143078 0.000440128 0.000088066 31 1 -0.000175144 0.000210366 -0.000172847 32 1 0.000051725 0.000160070 0.000035941 33 1 -0.000084182 -0.000186428 0.000339977 34 1 -0.000355702 -0.000127633 -0.000015181 35 1 0.000007430 -0.000210436 -0.000357120 36 1 -0.000597716 -0.000261044 -0.000110934 37 1 -0.000396110 -0.000049761 -0.000242006 38 1 -0.000102902 -0.000044920 -0.000000239 39 1 0.000152310 0.000306456 0.000062159 40 1 0.000084458 0.000036041 0.000045893 41 1 -0.000028510 0.000056467 0.000058376 42 1 -0.000003658 -0.000080528 -0.000000728 ------------------------------------------------------------------- Cartesian Forces: Max 0.015377499 RMS 0.002090289 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000969( 1) 3 N 2 0.000305( 2) 1 -0.001578( 42) 4 C 3 0.000264( 3) 2 -0.001034( 43) 1 0.003871( 82) 0 5 C 4 -0.000005( 4) 3 0.000038( 44) 2 0.001763( 83) 0 6 C 1 0.000432( 5) 2 -0.002238( 45) 3 0.002440( 84) 0 7 C 6 -0.002594( 6) 1 0.004284( 46) 2 -0.000130( 85) 0 8 Si 7 0.001089( 7) 6 -0.003046( 47) 1 0.004635( 86) 0 9 C 8 -0.000585( 8) 7 0.002273( 48) 6 0.000329( 87) 0 10 C 8 0.000143( 9) 7 0.002130( 49) 6 -0.000449( 88) 0 11 C 8 -0.000375( 10) 7 -0.000591( 50) 6 0.002242( 89) 0 12 Si 7 0.000789( 11) 6 0.003234( 51) 1 0.017951( 90) 0 13 C 12 -0.000148( 12) 7 0.000184( 52) 6 -0.002213( 91) 0 14 C 12 -0.000120( 13) 7 0.004448( 53) 6 0.000842( 92) 0 15 C 12 0.000037( 14) 7 -0.001345( 54) 6 0.000672( 93) 0 16 C 3 -0.000046( 15) 2 0.000313( 55) 1 0.000036( 94) 0 17 H 1 -0.000342( 16) 2 0.000012( 56) 3 0.001235( 95) 0 18 H 2 -0.000027( 17) 1 -0.000044( 57) 6 -0.000429( 96) 0 19 H 4 0.000007( 18) 3 0.000007( 58) 2 0.000388( 97) 0 20 H 5 -0.000239( 19) 4 0.000420( 59) 3 -0.000531( 98) 0 21 H 7 -0.001337( 20) 6 0.004730( 60) 1 -0.001335( 99) 0 22 H 9 0.000086( 21) 8 0.000290( 61) 7 -0.000404( 100) 0 23 H 9 0.000091( 22) 8 -0.000623( 62) 7 0.001093( 101) 0 24 H 9 -0.000103( 23) 8 -0.000624( 63) 7 -0.000212( 102) 0 25 H 10 0.000016( 24) 8 -0.000024( 64) 7 -0.000368( 103) 0 26 H 10 -0.000176( 25) 8 -0.000683( 65) 7 0.000270( 104) 0 27 H 10 0.000032( 26) 8 0.000704( 66) 7 0.000172( 105) 0 28 H 11 0.000118( 27) 8 0.000242( 67) 7 0.000172( 106) 0 29 H 11 0.000478( 28) 8 -0.000187( 68) 7 -0.000137( 107) 0 30 H 11 0.000186( 29) 8 -0.000884( 69) 7 0.000072( 108) 0 31 H 13 0.000298( 30) 12 0.000200( 70) 7 0.000158( 109) 0 32 H 13 -0.000135( 31) 12 0.000153( 71) 7 -0.000143( 110) 0 33 H 13 -0.000219( 32) 12 -0.000671( 72) 7 0.000110( 111) 0 34 H 14 0.000154( 33) 12 0.000066( 73) 7 0.000668( 112) 0 35 H 14 -0.000274( 34) 12 -0.000451( 74) 7 0.000422( 113) 0 36 H 14 0.000362( 35) 12 -0.000190( 75) 7 -0.001018( 114) 0 37 H 15 -0.000133( 36) 12 0.000654( 76) 7 0.000594( 115) 0 38 H 15 -0.000013( 37) 12 0.000217( 77) 7 -0.000069( 116) 0 39 H 15 -0.000125( 38) 12 -0.000643( 78) 7 -0.000169( 117) 0 40 H 16 0.000022( 39) 3 0.000082( 79) 2 0.000177( 118) 0 41 H 16 0.000047( 40) 3 0.000094( 80) 2 -0.000107( 119) 0 42 H 16 -0.000067( 41) 3 0.000045( 81) 2 -0.000075( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.017950963 RMS 0.002052261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 7 out of a maximum of 130 on scan point 20 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 3 4 5 6 7 Trust test= 9.61D-01 RLast= 8.59D-02 DXMaxT set to 1.00D-01 Eigenvalues --- -0.00019 0.00059 0.00324 0.00360 0.00590 Eigenvalues --- 0.00768 0.01682 0.03614 0.03894 0.04200 Eigenvalues --- 0.05301 0.06374 0.07817 0.07977 0.08096 Eigenvalues --- 0.08219 0.08316 0.08385 0.08404 0.08942 Eigenvalues --- 0.09050 0.09289 0.09510 0.09686 0.10015 Eigenvalues --- 0.10695 0.11809 0.13110 0.13835 0.16179 Eigenvalues --- 0.17200 0.17803 0.18320 0.18518 0.18755 Eigenvalues --- 0.18955 0.19589 0.19908 0.20035 0.20172 Eigenvalues --- 0.20681 0.21794 0.22016 0.22755 0.23275 Eigenvalues --- 0.23612 0.24510 0.27148 0.28435 0.29507 Eigenvalues --- 0.30041 0.30190 0.30372 0.30749 0.31204 Eigenvalues --- 0.31729 0.31764 0.32016 0.32510 0.32710 Eigenvalues --- 0.33149 0.33341 0.33393 0.33727 0.33929 Eigenvalues --- 0.34164 0.34258 0.34724 0.35117 0.35187 Eigenvalues --- 0.35678 0.36404 0.36630 0.37445 0.37625 Eigenvalues --- 0.38187 0.38398 0.38414 0.38430 0.38466 Eigenvalues --- 0.38500 0.38528 0.38554 0.38624 0.38640 Eigenvalues --- 0.38695 0.38880 0.39140 0.39290 0.39399 Eigenvalues --- 0.39562 0.40004 0.40218 0.40631 0.40834 Eigenvalues --- 0.41176 0.41256 0.41309 0.41340 0.41612 Eigenvalues --- 0.43325 0.44736 0.46706 0.47276 0.49133 Eigenvalues --- 0.51410 0.51789 0.54047 0.56293 0.58224 Eigenvalues --- 0.61627 0.68774 0.74459 0.79418 0.84017 Eigenvalues --- 1.16366 2.15614 3.50431 24.157741000.00000 RFO step: Lambda=-6.26908680D-04. Quartic linear search produced a step of 1.13795. Maximum step size ( 0.100) exceeded in Quadratic search. -- Step size scaled by 0.181 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.58554 -0.00097 -0.00054 -0.00035 -0.00089 2.58465 r2 2.53051 0.00031 0.00037 0.00020 0.00057 2.53108 r3 2.54753 0.00026 0.00057 -0.00013 0.00044 2.54797 r4 2.57086 -0.00001 -0.00084 0.00002 -0.00083 2.57003 r5 2.64206 0.00043 0.00052 0.00044 0.00096 2.64302 r6 2.88970 -0.00259 -0.00604 -0.00253 -0.00857 2.88113 r7 3.71029 0.00109 0.00557 0.00226 0.00783 3.71812 r8 3.57211 -0.00058 -0.00117 0.00002 -0.00115 3.57096 r9 3.55114 0.00014 0.00083 0.00020 0.00103 3.55218 r10 3.56304 -0.00038 -0.00095 -0.00012 -0.00107 3.56198 r11 3.65378 0.00079 0.00028 0.00116 0.00144 3.65522 r12 3.55918 -0.00015 -0.00038 -0.00042 -0.00080 3.55838 r13 3.58850 -0.00012 -0.00085 -0.00023 -0.00108 3.58742 r14 3.56170 0.00004 0.00067 -0.00019 0.00048 3.56218 r15 2.82627 -0.00005 -0.00033 -0.00009 -0.00042 2.82584 r16 2.01019 -0.00034 -0.00016 0.00003 -0.00013 2.01006 r17 2.01969 -0.00003 0.00000 -0.00001 0.00000 2.01969 r18 2.02090 0.00001 0.00003 0.00003 0.00006 2.02096 r19 2.01552 -0.00024 0.00012 -0.00023 -0.00011 2.01541 r20 2.07240 -0.00134 -0.00309 -0.00051 -0.00361 2.06879 r21 2.05697 0.00009 0.00001 0.00007 0.00008 2.05704 r22 2.05173 0.00009 0.00021 -0.00008 0.00013 2.05187 r23 2.05772 -0.00010 -0.00030 -0.00012 -0.00042 2.05730 r24 2.05854 0.00002 0.00000 0.00002 0.00002 2.05856 r25 2.05071 -0.00018 0.00007 0.00018 0.00025 2.05096 r26 2.04962 0.00003 0.00003 -0.00045 -0.00042 2.04920 r27 2.05617 0.00012 -0.00003 -0.00002 -0.00005 2.05612 r28 2.05554 0.00048 0.00017 0.00004 0.00021 2.05575 r29 2.05141 0.00019 0.00043 0.00021 0.00064 2.05206 r30 2.05587 0.00030 0.00023 0.00020 0.00044 2.05631 r31 2.04595 -0.00013 -0.00061 -0.00056 -0.00117 2.04478 r32 2.05749 -0.00022 0.00041 0.00020 0.00061 2.05810 r33 2.05499 0.00015 0.00041 0.00010 0.00051 2.05550 r34 2.05777 -0.00027 -0.00050 -0.00007 -0.00058 2.05720 r35 2.05200 0.00036 0.00015 0.00014 0.00029 2.05229 r36 2.05602 -0.00013 -0.00004 0.00009 0.00005 2.05607 r37 2.05359 -0.00001 -0.00083 -0.00048 -0.00131 2.05228 r38 2.05683 -0.00013 0.00009 0.00006 0.00015 2.05698 r39 2.03944 0.00002 -0.00005 -0.00011 -0.00015 2.03929 r40 2.03636 0.00005 0.00004 0.00000 0.00003 2.03639 r41 2.03954 -0.00007 0.00009 0.00012 0.00021 2.03975 a1 2.12160 -0.00158 0.00079 0.00003 0.00082 2.12242 a2 2.08407 -0.00103 -0.00028 -0.00024 -0.00052 2.08355 a3 2.11673 0.00004 -0.00002 0.00018 0.00016 2.11689 a4 2.11281 -0.00224 -0.00067 0.00027 -0.00040 2.11241 a5 2.16120 0.00428 0.00499 -0.00022 0.00476 2.16596 a6 1.90494 -0.00305 -0.01079 -0.00151 -0.01230 1.89264 a7 1.89671 0.00227 0.00215 0.00337 0.00552 1.90222 a8 1.99110 0.00213 -0.00076 0.00224 0.00147 1.99257 a9 1.90152 -0.00059 0.00063 -0.00289 -0.00226 1.89926 a10 2.03269 0.00323 0.00381 0.00142 0.00524 2.03792 a11 1.91182 0.00018 -0.00216 -0.00210 -0.00426 1.90756 a12 1.90195 0.00445 0.00175 0.00259 0.00433 1.90629 a13 1.94024 -0.00134 0.00164 0.00130 0.00294 1.94319 a14 2.11364 0.00031 0.00035 0.00027 0.00062 2.11427 a15 2.05374 0.00001 0.00035 0.00031 0.00067 2.05440 a16 2.11990 -0.00004 -0.00040 -0.00005 -0.00044 2.11945 a17 2.03618 0.00001 -0.00027 -0.00004 -0.00031 2.03587 a18 2.06349 0.00042 0.00141 -0.00017 0.00124 2.06474 a19 1.82672 0.00473 0.01166 0.00333 0.01499 1.84171 a20 1.90255 0.00029 -0.00044 -0.00177 -0.00222 1.90033 a21 2.01598 -0.00062 -0.00292 0.00002 -0.00289 2.01308 a22 1.93669 -0.00062 0.00149 0.00146 0.00295 1.93964 a23 1.87333 -0.00002 0.00027 -0.00142 -0.00115 1.87218 a24 1.97124 -0.00068 -0.00430 -0.00162 -0.00592 1.96532 a25 1.98825 0.00070 0.00412 0.00288 0.00700 1.99525 a26 1.90416 0.00024 0.00073 0.00106 0.00179 1.90595 a27 1.94842 -0.00019 0.00124 0.00078 0.00202 1.95044 a28 1.98652 -0.00088 -0.00349 -0.00204 -0.00553 1.98099 a29 1.89244 0.00020 0.00212 -0.00046 0.00166 1.89410 a30 1.98456 0.00015 0.00203 0.00452 0.00655 1.99110 a31 1.96354 -0.00067 -0.00452 -0.00394 -0.00846 1.95508 a32 1.90429 0.00007 -0.00127 -0.00095 -0.00222 1.90207 a33 1.95082 -0.00045 -0.00096 0.00011 -0.00085 1.94997 a34 1.99967 -0.00019 0.00203 0.00039 0.00242 2.00208 a35 1.97619 0.00065 0.00339 -0.00175 0.00164 1.97783 a36 1.95712 0.00022 0.00043 0.00274 0.00317 1.96028 a37 1.91679 -0.00064 -0.00216 -0.00130 -0.00346 1.91333 a38 1.90241 0.00008 0.00012 -0.00011 0.00001 1.90241 a39 1.89863 0.00009 0.00015 0.00005 0.00020 1.89883 a40 1.90267 0.00005 0.00020 0.00018 0.00038 1.90305 d1 0.00205 0.00387 0.00036 0.00103 0.00139 0.00345 d2 -0.00743 0.00176 0.00061 -0.00080 -0.00019 -0.00762 d3 0.01801 0.00244 -0.00014 0.00043 0.00029 0.01830 d4 3.22766 -0.00013 0.00266 -0.00432 -0.00166 3.22600 d6 4.75580 0.00033 -0.00773 0.01353 0.00580 4.76160 d7 2.69486 -0.00045 -0.00729 0.01421 0.00692 2.70178 d8 0.58329 0.00224 -0.00610 0.01264 0.00653 0.58982 d10 2.94122 -0.00221 -0.01146 -0.00704 -0.01850 2.92272 d11 0.92077 0.00084 -0.00558 -0.00292 -0.00850 0.91227 d12 5.08380 0.00067 -0.00691 -0.00241 -0.00932 5.07448 d13 3.13804 0.00004 -0.00209 -0.00326 -0.00535 3.13269 d14 3.13601 0.00124 0.00152 0.00180 0.00332 3.13933 d15 3.15325 -0.00043 -0.00157 -0.00036 -0.00194 3.15131 d16 3.12336 0.00039 0.00117 -0.00039 0.00078 3.12414 d17 3.12353 -0.00053 -0.00094 -0.00075 -0.00169 3.12184 d18 8.34149 -0.00133 0.03720 -0.00002 0.03718 8.37867 d19 3.22707 -0.00040 0.01997 0.01864 0.03861 3.26568 d20 1.12960 0.00109 0.02268 0.02182 0.04451 1.17411 d21 5.27533 -0.00021 0.02041 0.01866 0.03907 5.31439 d22 3.17863 -0.00037 0.00035 -0.00034 0.00001 3.17864 d23 1.12271 0.00027 0.00394 0.00207 0.00600 1.12872 d24 5.23973 0.00017 0.00448 0.00062 0.00510 5.24483 d25 3.02927 0.00017 0.00166 0.00315 0.00482 3.03409 d26 0.96908 -0.00014 -0.00066 0.00154 0.00087 0.96995 d27 5.11646 0.00007 -0.00001 0.00248 0.00246 5.11892 d28 3.51665 0.00016 -0.00477 -0.02745 -0.03222 3.48443 d29 1.44100 -0.00014 -0.00815 -0.02996 -0.03811 1.40290 d30 5.57535 0.00011 -0.00596 -0.03052 -0.03648 5.53886 d31 2.59139 0.00067 0.02665 0.01101 0.03766 2.62905 d32 0.53302 0.00042 0.02594 0.01177 0.03771 0.57073 d33 4.67595 -0.00102 0.02523 0.01029 0.03552 4.71146 d34 1.02268 0.00059 -0.00928 -0.00200 -0.01128 1.01140 d35 -1.09597 -0.00007 -0.01158 -0.00343 -0.01501 -1.11098 d36 3.11242 -0.00017 -0.01046 -0.00452 -0.01497 3.09745 d37 -4.22857 0.00018 0.02311 0.04095 0.06406 -4.16451 d38 -0.03216 -0.00011 0.02375 0.04203 0.06578 0.03362 d39 -2.11856 -0.00008 0.02300 0.04093 0.06394 -2.05463 d5 10.27652 0.00463 0.04253 0.00061 0.04314 10.31966 d9 6.28319 0.01795 0.00000 0.00000 0.00000 6.28319 Item Value Threshold Converged? Maximum Force 0.004730 0.002500 NO RMS Force 0.001241 0.001667 YES Maximum Displacement 0.065779 0.010000 NO RMS Displacement 0.016074 0.006667 NO Predicted change in Energy=-3.213836D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.367739( 1) 3 3 N 2 1.339390( 2) 1 121.606( 42) 4 4 C 3 1.348330( 3) 2 119.379( 43) 1 0.197( 82) 0 5 5 C 4 1.360001( 4) 3 121.289( 44) 2 -0.436( 83) 0 6 6 C 1 1.398625( 5) 2 121.032( 45) 3 1.049( 84) 0 7 7 C 6 1.524627( 6) 1 124.101( 46) 2 184.836( 85) 0 8 8 Si 7 1.967546( 7) 6 108.441( 47) 1 591.273( 86) 0 9 9 C 8 1.889669( 8) 7 108.989( 48) 6 272.820( 87) 0 10 10 C 8 1.879731( 9) 7 114.166( 49) 6 154.801( 88) 0 11 11 C 8 1.884917( 10) 7 108.820( 50) 6 33.794( 89) 0 12 12 Si 7 1.934259( 11) 6 116.764( 51) 1 360.000( 90) 0 13 13 C 12 1.883012( 12) 7 109.295( 52) 6 167.459( 91) 0 14 14 C 12 1.898383( 13) 7 109.222( 53) 6 52.269( 92) 0 15 15 C 12 1.885027( 14) 7 111.336( 54) 6 290.746( 93) 0 16 16 C 3 1.495373( 15) 2 121.139( 55) 1 179.490( 94) 0 17 17 H 1 1.063678( 16) 2 117.709( 56) 3 179.870( 95) 0 18 18 H 2 1.068774( 17) 1 121.436( 57) 6 180.557( 96) 0 19 19 H 4 1.069446( 18) 3 116.647( 58) 2 179.000( 97) 0 20 20 H 5 1.066510( 19) 4 118.301( 59) 3 178.868( 98) 0 21 21 H 7 1.094757( 20) 6 105.522( 60) 1 480.062( 99) 0 22 22 H 9 1.088541( 21) 8 108.881( 61) 7 187.110(100) 0 23 23 H 9 1.085801( 22) 8 115.341( 62) 7 67.271(101) 0 24 24 H 9 1.088678( 23) 8 111.133( 63) 7 304.492(102) 0 25 25 H 10 1.089345( 24) 8 107.268( 64) 7 182.122(103) 0 26 26 H 10 1.085322( 25) 8 112.605( 65) 7 64.671(104) 0 27 27 H 10 1.084389( 26) 8 114.320( 66) 7 300.507(105) 0 28 28 H 11 1.088051( 27) 8 109.203( 67) 7 173.841(106) 0 29 29 H 11 1.087856( 28) 8 111.752( 68) 7 55.574(107) 0 30 30 H 11 1.085901( 29) 8 113.503( 69) 7 293.292(108) 0 31 31 H 13 1.088152( 30) 12 108.524( 70) 7 199.643(109) 0 32 32 H 13 1.082051( 31) 12 114.082( 71) 7 80.380(110) 0 33 33 H 13 1.089100( 32) 12 112.018( 72) 7 317.354(111) 0 34 34 H 14 1.087723( 33) 12 108.981( 73) 7 150.634(112) 0 35 35 H 14 1.088621( 34) 12 111.725( 74) 7 32.700(113) 0 36 36 H 14 1.086026( 35) 12 114.711( 75) 7 269.947(114) 0 37 37 H 15 1.088024( 36) 12 113.321( 76) 7 57.949(115) 0 38 38 H 15 1.086021( 37) 12 112.316( 77) 7 -63.655(116) 0 39 39 H 15 1.088504( 38) 12 109.626( 78) 7 177.471(117) 0 40 40 H 16 1.079144( 39) 3 109.000( 79) 2 -238.609(118) 0 41 41 H 16 1.077610( 40) 3 108.795( 80) 2 1.926(119) 0 42 42 H 16 1.079389( 41) 3 109.037( 81) 2 -117.721(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.367739 3 7 0 1.140725 0.000000 2.069672 4 6 0 2.319819 0.004049 1.415672 5 6 0 2.373787 -0.000717 0.056751 6 6 0 1.198252 -0.021932 -0.721016 7 6 0 1.284116 0.082945 -2.239606 8 14 0 2.392974 -1.400294 -2.904193 9 6 0 4.207099 -0.872049 -2.876689 10 6 0 2.031334 -1.895240 -4.681166 11 6 0 2.116494 -2.906196 -1.804771 12 14 0 -0.387825 0.256002 -3.196695 13 6 0 -0.036113 0.751190 -4.979059 14 6 0 -1.388037 1.688212 -2.453586 15 6 0 -1.392337 -1.337039 -3.116050 16 6 0 1.128565 0.011401 3.564952 17 1 0 -0.941698 -0.002132 -0.494582 18 1 0 -0.911871 0.007825 1.925150 19 1 0 3.202790 0.020559 2.018834 20 1 0 3.331844 0.021361 -0.411311 21 1 0 1.883492 0.977286 -2.438087 22 1 0 4.805528 -1.641890 -3.360577 23 1 0 4.632410 -0.721636 -1.889041 24 1 0 4.357297 0.045721 -3.442693 25 1 0 2.674649 -2.741732 -4.918376 26 1 0 2.268386 -1.108214 -5.389913 27 1 0 1.010245 -2.215402 -4.856588 28 1 0 2.640676 -3.760089 -2.228980 29 1 0 1.063928 -3.174689 -1.746050 30 1 0 2.484494 -2.776003 -0.791457 31 1 0 -0.941724 1.179384 -5.404023 32 1 0 0.255228 -0.072845 -5.616963 33 1 0 0.735935 1.516483 -5.045449 34 1 0 -2.012229 2.124264 -3.230364 35 1 0 -0.741391 2.482062 -2.083793 36 1 0 -2.054536 1.404661 -1.644370 37 1 0 -1.616901 -1.653666 -2.099628 38 1 0 -0.890656 -2.166160 -3.606270 39 1 0 -2.344593 -1.194904 -3.623837 40 1 0 1.653092 -0.859338 3.927217 41 1 0 0.106053 -0.015546 3.904048 42 1 0 1.604541 0.915102 3.914026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367739 0.000000 3 N 2.363218 1.339390 0.000000 4 C 2.717665 2.320318 1.348330 0.000000 5 C 2.374465 2.711744 2.360571 1.360001 0.000000 6 C 1.398625 2.408150 2.791367 2.413302 1.409700 7 C 2.582958 3.829983 4.312461 3.799995 2.543155 8 Si 4.015157 5.092794 5.316793 4.542992 3.275115 9 C 5.170638 6.039480 5.884693 4.770088 3.567257 10 C 5.443488 6.656388 7.068164 6.392336 5.114132 11 C 4.022775 4.794824 4.940588 4.345357 3.460242 12 Si 3.230295 4.588028 5.489684 5.354321 4.275198 13 C 5.035536 6.391200 7.185670 6.855744 5.633149 14 C 3.285847 4.402185 5.450190 5.617452 4.827587 15 C 3.665521 4.881663 5.924170 6.009586 5.102559 16 C 3.739341 2.470128 1.495373 2.457345 3.722660 17 H 1.063678 2.086873 3.303315 3.779762 3.361013 18 H 2.130205 1.068774 2.057693 3.271606 3.779754 19 H 3.786024 3.268365 2.062794 1.069446 2.130133 20 H 3.357204 3.777123 3.310096 2.088627 1.066510 21 H 3.232166 4.357401 4.671904 3.998629 2.724169 22 H 6.089530 6.938723 6.753828 5.630313 4.503881 23 H 5.054548 5.708467 5.327667 4.098271 3.067117 24 H 5.553401 6.490638 6.382366 5.268469 4.022757 25 H 6.233880 7.361119 7.661777 6.912698 5.688196 26 H 5.951880 7.213846 7.625298 6.896069 5.559119 27 H 5.432775 6.683625 7.273109 6.781017 5.559224 28 H 5.106838 5.835052 5.904789 5.249303 4.407797 29 H 3.776147 4.572338 4.964301 4.655978 3.878134 30 H 3.808583 4.305929 4.206895 3.553481 2.904122 31 H 5.610816 6.937906 7.847526 7.650315 6.496561 32 H 5.623230 6.989743 7.737814 7.329830 6.056775 33 H 5.319575 6.631010 7.286188 6.822187 5.569282 34 H 4.358533 5.450148 6.522576 6.696835 5.878589 35 H 3.324527 4.315479 5.191750 5.268568 4.522218 36 H 2.982976 3.907300 5.096752 5.519108 4.947620 37 H 3.123687 4.167927 5.265186 5.532009 4.827815 38 H 4.300082 5.497843 6.405863 6.343254 5.363157 39 H 4.478516 5.642760 6.781688 6.970716 6.102124 40 H 4.346747 3.165771 2.109847 2.738214 4.029533 41 H 3.905519 2.538573 2.106116 3.330639 4.465930 42 H 4.327997 3.145718 2.110492 2.753799 4.038444 6 7 8 9 10 6 C 0.000000 7 C 1.524627 0.000000 8 Si 2.844909 1.967546 0.000000 9 C 3.797735 3.140337 1.889669 0.000000 10 C 4.459383 3.229979 1.879731 3.006162 0.000000 11 C 3.215070 3.133192 1.884917 3.107635 3.050071 12 Si 2.953282 1.934259 3.249880 4.742176 3.561436 13 C 4.500256 3.113545 3.851548 5.005968 3.371449 14 C 3.551800 3.124592 4.902853 6.167617 5.430961 15 C 3.765215 3.154031 3.791763 5.623806 3.805614 16 C 4.286664 5.807083 6.741028 7.193928 8.511682 17 H 2.151987 2.829593 4.345241 5.739451 5.472683 18 H 3.384627 4.708843 6.018917 7.073591 7.478471 19 H 3.395108 4.671136 5.187564 5.076567 7.066300 20 H 2.156388 2.745841 3.019444 2.764478 4.857607 21 H 2.101505 1.094757 2.475826 3.001926 3.647556 22 H 4.754365 4.078231 2.467199 1.088541 3.082904 23 H 3.694227 3.461404 2.550722 1.085801 3.992357 24 H 4.170332 3.300492 2.497900 1.088678 3.272805 25 H 5.214872 4.133786 2.436335 3.164270 1.089345 26 H 4.911598 3.508857 2.505920 3.182872 1.085322 27 H 4.685041 3.493708 2.527486 3.993053 1.084389 28 H 4.281164 4.075448 2.466962 3.348729 3.140410 29 H 3.317924 3.302160 2.501227 4.057095 3.344812 30 H 3.040442 3.422225 2.522817 3.307658 4.013843 31 H 5.287079 4.021204 4.901438 6.091484 4.337615 32 H 4.986199 3.534037 3.700162 4.874947 2.711344 33 H 4.613153 3.198170 3.979742 4.738944 3.667508 34 H 4.605450 4.001809 5.651081 6.912526 5.883165 35 H 3.448095 3.143680 5.056678 6.030447 5.796130 36 H 3.669929 3.639758 5.406965 6.775699 6.066779 37 H 3.533866 3.383979 4.097636 5.927371 4.475747 38 H 4.157636 3.414070 3.444081 5.309814 3.125192 39 H 4.728000 4.088585 4.796313 6.602055 4.556001 40 H 4.744913 6.249299 6.892621 7.267479 8.678734 41 H 4.752279 6.256359 7.314348 7.970607 8.996992 42 H 4.746232 6.217905 7.243673 7.488727 9.053038 11 12 13 14 15 11 C 0.000000 12 Si 4.267149 0.000000 13 C 5.299650 1.883012 0.000000 14 C 5.814747 1.898383 3.013921 0.000000 15 C 4.061231 1.885027 3.109799 3.096937 0.000000 16 C 6.190501 6.933912 8.654703 6.735561 7.266982 17 H 4.416188 2.770346 4.636605 2.625676 2.976096 18 H 5.619148 5.154562 6.999118 4.714209 5.239581 19 H 4.936182 6.336378 7.745632 6.622636 7.023197 20 H 3.462571 4.652887 5.721897 5.406159 5.610592 21 H 3.941676 2.500924 3.192576 3.347919 4.067774 22 H 3.354088 5.531706 5.638068 7.090308 6.210174 23 H 3.333053 5.279063 5.789002 6.509367 6.179147 24 H 4.051889 4.756146 4.707459 6.056813 5.922586 25 H 3.167510 4.618370 4.421812 6.496538 4.664967 26 H 4.013608 3.704963 2.989465 5.459986 4.315519 27 H 3.318820 3.289024 3.148100 5.173429 3.094090 28 H 1.088051 5.122234 5.922818 6.779746 4.787824 29 H 1.087856 3.997699 5.203361 5.491862 3.359628 30 H 1.085901 4.819590 6.027484 6.139087 4.743856 31 H 6.244939 2.455959 1.088152 3.027074 3.430780 32 H 5.101469 2.525738 1.082051 3.976002 3.250726 33 H 5.654028 2.503905 1.089100 3.355369 4.049038 34 H 6.662146 2.475929 2.974609 1.087723 3.518231 35 H 6.105627 2.513743 3.446143 1.088621 4.009341 36 H 6.000558 2.550893 3.952367 1.086026 3.181393 37 H 3.948924 2.522105 4.071038 3.368355 1.088024 38 H 3.582737 2.507480 3.335524 4.053671 1.086021 39 H 5.112613 2.473159 3.309530 3.255279 1.088504 40 H 6.104102 7.493960 9.207006 7.513529 7.688332 41 H 6.707336 7.123075 8.917269 6.749415 7.298856 42 H 6.897032 7.413925 9.044643 7.078114 7.967144 16 17 18 19 20 16 C 0.000000 17 H 4.556971 0.000000 18 H 2.617698 2.419937 0.000000 19 H 2.587079 4.847118 4.115747 0.000000 20 H 4.545900 4.274417 4.844415 2.433570 0.000000 21 H 6.126935 3.566254 5.271789 4.745526 2.668208 22 H 8.013513 6.628223 7.959216 5.854107 3.692739 23 H 6.523827 5.790758 6.768990 4.226837 2.104092 24 H 7.715762 6.064074 7.521922 5.582275 3.200222 25 H 9.051904 6.336665 8.201039 7.485590 5.327309 26 H 9.096282 5.957543 8.054175 7.552269 5.214725 27 H 8.711773 5.266473 7.391159 7.555011 5.491212 28 H 7.076741 5.473918 6.638868 5.714298 4.252176 29 H 6.193714 3.956492 5.244987 5.381328 4.140013 30 H 5.346631 4.418290 5.163811 4.029198 2.947500 31 H 9.278620 5.049612 7.422279 8.580132 6.673198 32 H 9.223739 5.260837 7.632306 8.185489 6.047582 33 H 8.749768 5.082424 7.319875 7.630679 5.518094 34 H 7.778502 3.626582 5.680619 7.692599 6.397528 35 H 6.442765 2.955830 4.714079 6.200573 5.044153 36 H 6.261816 2.130607 3.999789 6.555477 5.696230 37 H 6.511336 2.399925 4.410948 6.556994 5.490556 38 H 7.761794 3.790544 5.943338 7.292451 5.729094 39 H 8.074447 3.630848 5.855810 8.005657 6.634874 40 H 1.079144 5.198081 3.367385 2.611074 4.734624 41 H 1.077610 4.521716 2.225478 3.625620 5.387896 42 H 1.079389 5.173052 3.333333 2.635595 4.742456 21 22 23 24 25 21 H 0.000000 22 H 4.031050 0.000000 23 H 3.277856 1.744207 0.000000 24 H 2.827854 1.748052 1.754525 0.000000 25 H 4.539697 2.859552 4.134065 3.574750 0.000000 26 H 3.634657 3.292431 4.241953 3.080062 1.748078 27 H 4.099385 4.119604 4.915054 4.279549 1.746735 28 H 4.802059 3.233244 3.648940 4.347882 2.875944 29 H 4.288298 4.353819 4.332664 4.908759 3.584065 30 H 4.142436 3.643321 3.168384 4.300996 4.131440 31 H 4.101154 6.720578 6.858568 5.762954 5.356226 32 H 3.722804 5.315864 5.786022 4.644188 3.669411 33 H 2.899303 5.419936 5.491322 4.224481 4.680508 34 H 4.137620 7.789909 7.351838 6.703454 6.963772 35 H 3.046291 7.028902 6.259341 5.811970 6.855087 36 H 4.039889 7.699826 7.021129 6.796491 7.090619 37 H 4.391949 6.545053 6.321939 6.354745 5.248488 38 H 4.352218 5.725534 5.961526 5.697385 3.842435 39 H 4.899093 7.168914 7.205004 6.818160 5.409371 40 H 6.628979 7.978858 6.536371 7.902368 9.101181 41 H 6.660908 8.803684 7.385550 8.488312 9.584620 42 H 6.358539 8.348915 6.747035 7.902835 9.619194 26 27 28 29 30 26 H 0.000000 27 H 1.758755 0.000000 28 H 4.142769 3.456687 0.000000 29 H 4.358758 3.255543 1.749870 0.000000 30 H 4.896327 4.360387 1.749083 1.757329 0.000000 31 H 3.941841 3.954040 6.878435 6.030038 6.975659 32 H 2.275158 2.395572 5.546580 5.025872 5.963405 33 H 3.058774 3.746716 6.277161 5.744625 6.291212 34 H 5.782407 5.532870 7.568216 6.304350 7.083883 35 H 5.734045 5.729117 7.100979 5.947443 6.302675 36 H 6.247503 5.728532 7.004386 5.541264 6.229623 37 H 5.120444 3.849450 4.751916 3.102478 4.448864 38 H 3.778912 2.275773 4.111915 2.880617 4.436973 39 H 4.940254 3.716992 5.777431 4.366195 5.817417 40 H 9.340740 8.911082 6.876659 6.155804 5.160495 41 H 9.604547 9.077757 7.619709 6.543801 5.943473 42 H 9.544515 9.331500 7.788935 7.003936 6.044844 31 32 33 34 35 31 H 0.000000 32 H 1.745312 0.000000 33 H 1.748357 1.756039 0.000000 34 H 2.600687 3.957841 3.349079 0.000000 35 H 3.572259 4.472593 3.447643 1.748621 0.000000 36 H 3.927351 4.826958 4.400746 1.742124 1.754490 37 H 4.404663 4.286666 4.925804 3.963282 4.227412 38 H 3.798313 3.120560 4.275382 4.450501 4.893483 39 H 3.282429 3.462749 4.343069 3.358893 4.296751 40 H 9.897550 9.678014 9.327081 8.577145 7.282221 41 H 9.442768 9.522352 9.101503 7.743755 6.542969 42 H 9.663298 9.676591 9.021548 8.098481 6.628166 36 37 38 39 40 36 H 0.000000 37 H 3.122843 0.000000 38 H 4.237266 1.749300 0.000000 39 H 3.280268 1.750204 1.748593 0.000000 40 H 7.065039 6.902657 8.058031 8.550585 0.000000 41 H 6.121281 6.457255 7.875497 8.004100 1.762343 42 H 6.672651 7.289738 8.501472 8.767392 1.775153 41 42 41 H 0.000000 42 H 1.763993 0.000000 Interatomic angles: C1-C2-N3=121.6056 C2-N3-C4=119.3787 N3-C4-C5=121.2887 C2-C1-C6=121.0321 C1-C6-C7=124.1006 C6-C7-Si8=108.4406 C7-Si8-C9=108.9894 C7-Si8-C10=114.1658 C9-Si8-C10=105.7871 C7-Si8-C11=108.8195 C9-Si8-C11=110.834 C10-Si8-C11=108.2285 C6-C7-Si12=116.7644 Si8-C7-Si12=112.7964 C7-Si12-C13=109.2954 C7-Si12-C14=109.2222 C13-Si12-C14=105.6959 C7-Si12-C15=111.3363 C13-Si12-C15=111.2398 C14-Si12-C15=109.8807 C2-N3-C16=121.1387 C4-N3-C16=119.4789 C2-C1-H17=117.7085 C6-C1-H17=121.2487 C1-C2-H18=121.4358 N3-C2-H18=116.9568 N3-C4-H19=116.6467 C5-C4-H19=122.0621 C4-C5-H20=118.3007 C6-C7-H21=105.5223 Si8-C7-H21=104.244 Si12-C7-H21=108.0862 Si8-C9-H22=108.8811 Si8-C9-H23=115.3412 H22-C9-H23=106.6769 Si8-C9-H24=111.1334 H22-C9-H24=106.8126 H23-C9-H24=107.5827 Si8-C10-H25=107.268 Si8-C10-H26=112.6047 H25-C10-H26=106.996 Si8-C10-H27=114.3196 H25-C10-H27=106.9435 H26-C10-H27=108.308 Si8-C11-H28=109.203 Si8-C11-H29=111.7519 H28-C11-H29=107.0667 Si8-C11-H30=113.5026 H28-C11-H30=107.1363 H29-C11-H30=107.8855 Si12-C13-H31=108.5237 Si12-C13-H32=114.0819 H31-C13-H32=107.0689 Si12-C13-H33=112.0179 H31-C13-H33=106.8371 H32-C13-H33=107.9583 Si12-C14-H34=108.9807 Si12-C14-H35=111.7253 H34-C14-H35=106.9249 Si12-C14-H36=114.7109 H34-C14-H36=106.5352 H35-C14-H36=107.5675 Si12-C15-H37=113.3213 Si12-C15-H38=112.316 H37-C15-H38=107.1489 Si12-C15-H39=109.6259 H37-C15-H39=107.052 H38-C15-H39=107.0519 N3-C16-H40=109.0002 N3-C16-H41=108.7948 H40-C16-H41=109.5966 N3-C16-H42=109.0369 H40-C16-H42=110.6493 H41-C16-H42=109.7302 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.537681 -1.126846 0.303264 2 6 0 -2.896175 -1.137178 0.461689 3 7 0 -3.661980 -0.130730 0.020590 4 6 0 -3.083728 0.918122 -0.598708 5 6 0 -1.736766 0.978455 -0.776626 6 6 0 -0.891439 -0.048497 -0.309671 7 6 0 0.601309 -0.009304 -0.617329 8 14 0 1.341952 1.664207 0.105200 9 6 0 1.153069 3.029052 -1.188001 10 6 0 3.177802 1.585459 0.501231 11 6 0 0.416090 2.106151 1.686458 12 14 0 1.635319 -1.564903 -0.115042 13 6 0 3.335319 -1.468185 -0.919020 14 6 0 0.815216 -3.119078 -0.833255 15 6 0 1.773791 -1.720736 1.758422 16 6 0 -5.147553 -0.158076 0.189309 17 1 0 -0.989585 -1.957351 0.679113 18 1 0 -3.395744 -1.953774 0.936957 19 1 0 -3.737564 1.689080 -0.947759 20 1 0 -1.331688 1.821529 -1.289052 21 1 0 0.673610 0.110769 -1.703077 22 1 0 1.674115 3.919012 -0.839571 23 1 0 0.131581 3.329350 -1.400949 24 1 0 1.615100 2.742691 -2.131264 25 1 0 3.458747 2.548766 0.925238 26 1 0 3.789367 1.437591 -0.383103 27 1 0 3.445242 0.829003 1.230717 28 1 0 0.890671 2.968626 2.149885 29 1 0 0.447735 1.296148 2.411939 30 1 0 -0.625435 2.364763 1.520550 31 1 0 3.769375 -2.465947 -0.930919 32 1 0 4.033191 -0.824401 -0.400030 33 1 0 3.278845 -1.136362 -1.954801 34 1 0 1.581000 -3.868211 -1.021710 35 1 0 0.330216 -2.914962 -1.786254 36 1 0 0.079711 -3.585381 -0.184374 37 1 0 0.809181 -1.781360 2.258070 38 1 0 2.312831 -0.889161 2.202674 39 1 0 2.321316 -2.627133 2.010421 40 1 0 -5.452478 0.706544 0.758524 41 1 0 -5.420175 -1.055096 0.720605 42 1 0 -5.612612 -0.155909 -0.784752 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5692655 0.3063272 0.2334095 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1425.9950377814 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.66356471 A.U. after 12 cycles Convg = 0.8040D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000804088 -0.010284565 0.000238297 2 6 -0.000039749 -0.000509558 -0.000526981 3 7 0.000177252 0.000168857 0.000277290 4 6 -0.000082370 -0.000015359 -0.000173938 5 6 0.000068169 0.000394653 -0.000041367 6 6 0.001556517 0.017208699 -0.000995686 7 6 0.000009127 -0.015131172 0.002328764 8 14 0.001313210 0.000086124 0.000593383 9 6 -0.000140687 0.000080930 -0.000182022 10 6 -0.000276311 -0.000467871 -0.000116562 11 6 -0.000345376 -0.000076440 -0.000434020 12 14 0.000361460 0.008504830 0.000577456 13 6 0.000033138 0.000238506 -0.000031023 14 6 -0.000393262 0.000066110 -0.000317531 15 6 0.000598129 -0.000403566 0.000694707 16 6 -0.000022144 -0.000061421 -0.000071772 17 1 0.000187394 0.000491816 -0.000008942 18 1 0.000000689 0.000163193 -0.000014132 19 1 0.000004019 -0.000086849 -0.000005002 20 1 -0.000037097 0.000351828 -0.000169353 21 1 -0.001666599 -0.000433964 -0.001619469 22 1 0.000122744 -0.000064564 0.000147876 23 1 -0.000079155 -0.000458809 0.000240692 24 1 -0.000186136 -0.000037319 -0.000053364 25 1 0.000082237 0.000046959 0.000076565 26 1 0.000161783 -0.000034401 0.000113936 27 1 0.000482804 0.000077425 -0.000325286 28 1 0.000035049 -0.000076472 0.000016794 29 1 -0.000222267 -0.000031599 0.000022357 30 1 0.000071820 0.000202178 0.000050722 31 1 -0.000087452 0.000106385 -0.000020803 32 1 0.000075105 0.000035284 -0.000153068 33 1 -0.000184580 -0.000241476 0.000216202 34 1 -0.000165120 -0.000018988 0.000027169 35 1 0.000096468 -0.000080882 -0.000342109 36 1 -0.000438864 -0.000131425 -0.000140425 37 1 -0.000192638 0.000215056 -0.000001333 38 1 -0.000295001 -0.000133145 0.000075071 39 1 0.000192076 0.000326395 -0.000007296 40 1 0.000074170 0.000017359 0.000018596 41 1 -0.000033278 0.000075953 0.000042077 42 1 -0.000011188 -0.000078697 -0.000006471 ------------------------------------------------------------------- Cartesian Forces: Max 0.017208699 RMS 0.002400441 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000671( 1) 3 N 2 0.000049( 2) 1 -0.001795( 42) 4 C 3 0.000150( 3) 2 -0.001221( 43) 1 0.003704( 82) 0 5 C 4 0.000209( 4) 3 -0.000266( 44) 2 0.001598( 83) 0 6 C 1 0.000069( 5) 2 -0.001860( 45) 3 0.002723( 84) 0 7 C 6 -0.002029( 6) 1 0.002711( 46) 2 0.000105( 85) 0 8 Si 7 0.001092( 7) 6 -0.004555( 47) 1 0.000020( 86) 0 9 C 8 -0.000404( 8) 7 0.000809( 48) 6 0.001541( 87) 0 10 C 8 0.000250( 9) 7 0.002663( 49) 6 0.001464( 88) 0 11 C 8 -0.000147( 10) 7 -0.000709( 50) 6 0.001493( 89) 0 12 Si 7 0.000820( 11) 6 -0.000107( 51) 1 0.025078( 90) 0 13 C 12 -0.000005( 12) 7 0.000265( 52) 6 -0.001026( 91) 0 14 C 12 0.000047( 13) 7 0.004333( 53) 6 0.000232( 92) 0 15 C 12 -0.000133( 14) 7 -0.001090( 54) 6 0.002641( 93) 0 16 C 3 -0.000018( 15) 2 0.000113( 55) 1 0.000036( 94) 0 17 H 1 -0.000163( 16) 2 0.000192( 56) 3 0.000874( 95) 0 18 H 2 -0.000007( 17) 1 -0.000025( 57) 6 -0.000281( 96) 0 19 H 4 -0.000001( 18) 3 0.000014( 58) 2 0.000157( 97) 0 20 H 5 0.000048( 19) 4 0.000329( 59) 3 -0.000627( 98) 0 21 H 7 -0.000973( 20) 6 0.003757( 60) 1 -0.002310( 99) 0 22 H 9 0.000047( 21) 8 0.000188( 61) 7 -0.000340( 100) 0 23 H 9 0.000124( 22) 8 -0.000577( 62) 7 0.000787( 101) 0 24 H 9 -0.000029( 23) 8 -0.000395( 63) 7 -0.000063( 102) 0 25 H 10 -0.000005( 24) 8 -0.000214( 64) 7 -0.000125( 103) 0 26 H 10 -0.000064( 25) 8 -0.000234( 65) 7 0.000289( 104) 0 27 H 10 -0.000425( 26) 8 0.000830( 66) 7 0.000030( 105) 0 28 H 11 0.000070( 27) 8 0.000093( 67) 7 0.000038( 106) 0 29 H 11 0.000224( 28) 8 -0.000027( 68) 7 -0.000044( 107) 0 30 H 11 0.000096( 29) 8 -0.000404( 69) 7 0.000045( 108) 0 31 H 13 0.000123( 30) 12 -0.000017( 70) 7 0.000127( 109) 0 32 H 13 0.000084( 31) 12 0.000300( 71) 7 -0.000078( 110) 0 33 H 13 -0.000314( 32) 12 -0.000411( 72) 7 0.000057( 111) 0 34 H 14 0.000068( 33) 12 0.000133( 73) 7 0.000272( 112) 0 35 H 14 -0.000118( 34) 12 -0.000448( 74) 7 0.000512( 113) 0 36 H 14 0.000199( 35) 12 -0.000014( 75) 7 -0.000813( 114) 0 37 H 15 -0.000024( 36) 12 -0.000156( 76) 7 0.000524( 115) 0 38 H 15 -0.000069( 37) 12 0.000663( 77) 7 -0.000068( 116) 0 39 H 15 -0.000122( 38) 12 -0.000737( 78) 7 -0.000026( 117) 0 40 H 16 0.000028( 39) 3 0.000019( 79) 2 0.000140( 118) 0 41 H 16 0.000043( 40) 3 0.000063( 80) 2 -0.000148( 119) 0 42 H 16 -0.000073( 41) 3 0.000036( 81) 2 -0.000052( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.025078152 RMS 0.002527079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 8 out of a maximum of 130 on scan point 20 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 3 4 5 6 7 8 Trust test= 9.91D-01 RLast= 1.76D-01 DXMaxT set to 1.41D-01 Eigenvalues --- -0.00111 0.00060 0.00324 0.00337 0.00583 Eigenvalues --- 0.00769 0.01684 0.03618 0.03965 0.04203 Eigenvalues --- 0.05261 0.06394 0.07817 0.07982 0.08088 Eigenvalues --- 0.08222 0.08313 0.08386 0.08404 0.08942 Eigenvalues --- 0.09051 0.09285 0.09507 0.09686 0.10020 Eigenvalues --- 0.10689 0.11810 0.13117 0.13830 0.16164 Eigenvalues --- 0.17210 0.17803 0.18320 0.18517 0.18755 Eigenvalues --- 0.18958 0.19589 0.19902 0.20035 0.20174 Eigenvalues --- 0.20682 0.21797 0.22038 0.22759 0.23275 Eigenvalues --- 0.23619 0.24510 0.27129 0.28436 0.29507 Eigenvalues --- 0.30040 0.30190 0.30372 0.30750 0.31205 Eigenvalues --- 0.31727 0.31763 0.32015 0.32510 0.32710 Eigenvalues --- 0.33150 0.33343 0.33394 0.33727 0.33931 Eigenvalues --- 0.34163 0.34262 0.34730 0.35117 0.35187 Eigenvalues --- 0.35676 0.36404 0.36625 0.37443 0.37624 Eigenvalues --- 0.38188 0.38398 0.38414 0.38430 0.38466 Eigenvalues --- 0.38500 0.38528 0.38555 0.38624 0.38640 Eigenvalues --- 0.38695 0.38877 0.39140 0.39290 0.39400 Eigenvalues --- 0.39562 0.40000 0.40217 0.40631 0.40833 Eigenvalues --- 0.41176 0.41256 0.41309 0.41339 0.41612 Eigenvalues --- 0.43329 0.44740 0.46720 0.47277 0.49134 Eigenvalues --- 0.51407 0.51789 0.54046 0.56292 0.58232 Eigenvalues --- 0.61628 0.68769 0.74466 0.79438 0.84019 Eigenvalues --- 1.16311 2.15616 3.50432 24.157741000.00000 RFO step: Lambda=-1.59832393D-03. Quartic linear search produced a step of 0.46111. Maximum step size ( 0.141) exceeded in Quadratic search. -- Step size scaled by 0.093 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.58465 -0.00067 -0.00041 -0.00026 -0.00067 2.58398 r2 2.53108 0.00005 0.00026 0.00016 0.00042 2.53150 r3 2.54797 0.00015 0.00020 -0.00021 -0.00001 2.54797 r4 2.57003 0.00021 -0.00038 0.00020 -0.00018 2.56985 r5 2.64302 0.00007 0.00044 0.00027 0.00071 2.64373 r6 2.88113 -0.00203 -0.00395 -0.00177 -0.00573 2.87540 r7 3.71812 0.00109 0.00361 0.00137 0.00498 3.72310 r8 3.57096 -0.00040 -0.00053 0.00051 -0.00002 3.57093 r9 3.55218 0.00025 0.00048 0.00007 0.00055 3.55273 r10 3.56198 -0.00015 -0.00049 -0.00003 -0.00052 3.56146 r11 3.65522 0.00082 0.00066 0.00103 0.00169 3.65691 r12 3.55838 0.00000 -0.00037 -0.00060 -0.00097 3.55740 r13 3.58742 0.00005 -0.00050 -0.00029 -0.00078 3.58664 r14 3.56218 -0.00013 0.00022 -0.00031 -0.00009 3.56209 r15 2.82584 -0.00002 -0.00019 -0.00001 -0.00020 2.82564 r16 2.01006 -0.00016 -0.00006 0.00005 -0.00001 2.01005 r17 2.01969 -0.00001 0.00000 0.00000 -0.00001 2.01969 r18 2.02096 0.00000 0.00003 0.00002 0.00004 2.02100 r19 2.01541 0.00005 -0.00005 -0.00016 -0.00021 2.01520 r20 2.06879 -0.00097 -0.00166 0.00025 -0.00141 2.06738 r21 2.05704 0.00005 0.00004 0.00007 0.00011 2.05715 r22 2.05187 0.00012 0.00006 -0.00008 -0.00002 2.05185 r23 2.05730 -0.00003 -0.00019 -0.00009 -0.00029 2.05702 r24 2.05856 0.00000 0.00001 0.00004 0.00005 2.05862 r25 2.05096 -0.00006 0.00011 0.00029 0.00041 2.05137 r26 2.04920 -0.00042 -0.00020 -0.00061 -0.00081 2.04839 r27 2.05612 0.00007 -0.00002 -0.00001 -0.00003 2.05609 r28 2.05575 0.00022 0.00010 -0.00011 -0.00002 2.05573 r29 2.05206 0.00010 0.00030 0.00020 0.00050 2.05255 r30 2.05631 0.00012 0.00020 0.00021 0.00041 2.05672 r31 2.04478 0.00008 -0.00054 -0.00044 -0.00098 2.04380 r32 2.05810 -0.00031 0.00028 0.00011 0.00039 2.05849 r33 2.05550 0.00007 0.00024 0.00010 0.00033 2.05583 r34 2.05720 -0.00012 -0.00027 0.00009 -0.00018 2.05702 r35 2.05229 0.00020 0.00013 -0.00010 0.00003 2.05233 r36 2.05607 -0.00002 0.00002 0.00010 0.00012 2.05619 r37 2.05228 -0.00007 -0.00060 -0.00034 -0.00094 2.05134 r38 2.05698 -0.00012 0.00007 0.00006 0.00013 2.05710 r39 2.03929 0.00003 -0.00007 -0.00017 -0.00024 2.03905 r40 2.03639 0.00004 0.00001 -0.00001 0.00000 2.03639 r41 2.03975 -0.00007 0.00010 0.00017 0.00027 2.04002 a1 2.12242 -0.00179 0.00038 -0.00013 0.00025 2.12267 a2 2.08355 -0.00122 -0.00024 -0.00014 -0.00038 2.08317 a3 2.11689 -0.00027 0.00007 0.00017 0.00024 2.11713 a4 2.11241 -0.00186 -0.00019 0.00033 0.00014 2.11255 a5 2.16596 0.00271 0.00220 -0.00104 0.00116 2.16712 a6 1.89264 -0.00455 -0.00567 0.00030 -0.00537 1.88728 a7 1.90222 0.00081 0.00254 0.00316 0.00570 1.90792 a8 1.99257 0.00266 0.00068 0.00193 0.00261 1.99518 a9 1.89926 -0.00071 -0.00104 -0.00343 -0.00448 1.89478 a10 2.03792 -0.00011 0.00241 0.00139 0.00380 2.04172 a11 1.90756 0.00026 -0.00196 -0.00205 -0.00401 1.90355 a12 1.90629 0.00433 0.00200 0.00247 0.00447 1.91075 a13 1.94319 -0.00109 0.00136 0.00165 0.00300 1.94619 a14 2.11427 0.00011 0.00029 0.00008 0.00037 2.11464 a15 2.05440 0.00019 0.00031 0.00026 0.00057 2.05497 a16 2.11945 -0.00003 -0.00020 0.00006 -0.00015 2.11931 a17 2.03587 0.00001 -0.00014 0.00001 -0.00013 2.03574 a18 2.06474 0.00033 0.00057 -0.00030 0.00028 2.06501 a19 1.84171 0.00376 0.00691 0.00096 0.00787 1.84958 a20 1.90033 0.00019 -0.00102 -0.00229 -0.00332 1.89702 a21 2.01308 -0.00058 -0.00133 -0.00021 -0.00155 2.01153 a22 1.93964 -0.00040 0.00136 0.00235 0.00371 1.94336 a23 1.87218 -0.00021 -0.00053 -0.00159 -0.00212 1.87006 a24 1.96532 -0.00023 -0.00273 -0.00127 -0.00400 1.96132 a25 1.99525 0.00083 0.00323 0.00278 0.00601 2.00126 a26 1.90595 0.00009 0.00083 0.00121 0.00204 1.90799 a27 1.95044 -0.00003 0.00093 0.00094 0.00187 1.95231 a28 1.98099 -0.00040 -0.00255 -0.00205 -0.00460 1.97640 a29 1.89410 -0.00002 0.00076 -0.00111 -0.00034 1.89375 a30 1.99110 0.00030 0.00302 0.00514 0.00816 1.99927 a31 1.95508 -0.00041 -0.00390 -0.00395 -0.00784 1.94724 a32 1.90207 0.00013 -0.00102 -0.00121 -0.00223 1.89984 a33 1.94997 -0.00045 -0.00039 -0.00030 -0.00069 1.94929 a34 2.00208 -0.00001 0.00111 0.00125 0.00236 2.00445 a35 1.97783 -0.00016 0.00075 -0.00260 -0.00185 1.97598 a36 1.96028 0.00066 0.00146 0.00328 0.00474 1.96503 a37 1.91333 -0.00074 -0.00159 -0.00127 -0.00287 1.91047 a38 1.90241 0.00002 0.00000 -0.00025 -0.00025 1.90216 a39 1.89883 0.00006 0.00009 0.00001 0.00011 1.89894 a40 1.90305 0.00004 0.00018 0.00027 0.00044 1.90349 d1 0.00345 0.00370 0.00064 0.00104 0.00168 0.00512 d2 -0.00762 0.00160 -0.00009 -0.00107 -0.00116 -0.00878 d3 0.01830 0.00272 0.00014 0.00057 0.00071 0.01901 d4 3.22600 0.00011 -0.00077 -0.00491 -0.00568 3.22032 d6 4.76160 0.00154 0.00268 0.02159 0.02427 4.78587 d7 2.70178 0.00146 0.00319 0.02233 0.02552 2.72730 d8 0.58982 0.00149 0.00301 0.01916 0.02217 0.61199 d10 2.92272 -0.00103 -0.00853 -0.00732 -0.01585 2.90687 d11 0.91227 0.00023 -0.00392 -0.00331 -0.00723 0.90504 d12 5.07448 0.00264 -0.00430 -0.00297 -0.00727 5.06721 d13 3.13269 0.00004 -0.00247 -0.00511 -0.00758 3.12511 d14 3.13933 0.00087 0.00153 0.00074 0.00227 3.14160 d15 3.15131 -0.00028 -0.00089 0.00025 -0.00064 3.15067 d16 3.12414 0.00016 0.00036 -0.00091 -0.00055 3.12359 d17 3.12184 -0.00063 -0.00078 -0.00082 -0.00160 3.12023 d18 8.37867 -0.00231 0.01714 -0.00147 0.01567 8.39434 d19 3.26568 -0.00034 0.01780 0.02580 0.04360 3.30928 d20 1.17411 0.00079 0.02052 0.02961 0.05013 1.22424 d21 5.31439 -0.00006 0.01801 0.02580 0.04381 5.35820 d22 3.17864 -0.00012 0.00000 0.00131 0.00131 3.17995 d23 1.12872 0.00029 0.00277 0.00342 0.00619 1.13490 d24 5.24483 0.00003 0.00235 0.00186 0.00421 5.24904 d25 3.03409 0.00004 0.00222 0.00609 0.00831 3.04240 d26 0.96995 -0.00004 0.00040 0.00442 0.00483 0.97478 d27 5.11892 0.00004 0.00114 0.00546 0.00660 5.12552 d28 3.48443 0.00013 -0.01486 -0.03791 -0.05276 3.43167 d29 1.40290 -0.00008 -0.01757 -0.04040 -0.05797 1.34493 d30 5.53886 0.00006 -0.01682 -0.04154 -0.05836 5.48050 d31 2.62905 0.00027 0.01736 0.01319 0.03056 2.65961 d32 0.57073 0.00051 0.01739 0.01487 0.03226 0.60299 d33 4.71146 -0.00081 0.01638 0.01335 0.02972 4.74119 d34 1.01140 0.00052 -0.00520 -0.00593 -0.01113 1.00027 d35 -1.11098 -0.00007 -0.00692 -0.00724 -0.01416 -1.12515 d36 3.09745 -0.00003 -0.00690 -0.00856 -0.01547 3.08198 d37 -4.16451 0.00014 0.02954 0.05921 0.08875 -4.07576 d38 0.03362 -0.00015 0.03033 0.06082 0.09115 0.12477 d39 -2.05463 -0.00005 0.02948 0.05921 0.08869 -1.96594 d5 10.31966 0.00002 0.01989 -0.00297 0.01692 10.33658 d9 6.28319 0.02508 0.00000 0.00000 0.00000 6.28319 Item Value Threshold Converged? Maximum Force 0.004555 0.002500 NO RMS Force 0.001075 0.001667 YES Maximum Displacement 0.091152 0.010000 NO RMS Displacement 0.019757 0.006667 NO Predicted change in Energy=-2.025855D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.367386( 1) 3 3 N 2 1.339614( 2) 1 121.620( 42) 4 4 C 3 1.348325( 3) 2 119.357( 43) 1 0.294( 82) 0 5 5 C 4 1.359906( 4) 3 121.303( 44) 2 -0.503( 83) 0 6 6 C 1 1.399003( 5) 2 121.040( 45) 3 1.089( 84) 0 7 7 C 6 1.521596( 6) 1 124.167( 46) 2 184.510( 85) 0 8 8 Si 7 1.970181( 7) 6 108.133( 47) 1 592.242( 86) 0 9 9 C 8 1.889657( 8) 7 109.316( 48) 6 274.210( 87) 0 10 10 C 8 1.880021( 9) 7 114.315( 49) 6 156.263( 88) 0 11 11 C 8 1.884642( 10) 7 108.563( 50) 6 35.064( 89) 0 12 12 Si 7 1.935153( 11) 6 116.982( 51) 1 360.000( 90) 0 13 13 C 12 1.882497( 12) 7 109.066( 52) 6 166.551( 91) 0 14 14 C 12 1.897969( 13) 7 109.478( 53) 6 51.855( 92) 0 15 15 C 12 1.884979( 14) 7 111.508( 54) 6 290.330( 93) 0 16 16 C 3 1.495265( 15) 2 121.160( 55) 1 179.056( 94) 0 17 17 H 1 1.063671( 16) 2 117.741( 56) 3 180.000( 95) 0 18 18 H 2 1.068771( 17) 1 121.427( 57) 6 180.520( 96) 0 19 19 H 4 1.069467( 18) 3 116.639( 58) 2 178.968( 97) 0 20 20 H 5 1.066397( 19) 4 118.316( 59) 3 178.776( 98) 0 21 21 H 7 1.094011( 20) 6 105.973( 60) 1 480.960( 99) 0 22 22 H 9 1.088598( 21) 8 108.691( 61) 7 189.608(100) 0 23 23 H 9 1.085792( 22) 8 115.252( 62) 7 70.144(101) 0 24 24 H 9 1.088526( 23) 8 111.346( 63) 7 307.002(102) 0 25 25 H 10 1.089373( 24) 8 107.146( 64) 7 182.198(103) 0 26 26 H 10 1.085538( 25) 8 112.375( 65) 7 65.025(104) 0 27 27 H 10 1.083961( 26) 8 114.664( 66) 7 300.748(105) 0 28 28 H 11 1.088035( 27) 8 109.320( 67) 7 174.317(106) 0 29 29 H 11 1.087846( 28) 8 111.859( 68) 7 55.851(107) 0 30 30 H 11 1.086164( 29) 8 113.239( 69) 7 293.670(108) 0 31 31 H 13 1.088369( 30) 12 108.504( 70) 7 196.620(109) 0 32 32 H 13 1.081534( 31) 12 114.549( 71) 7 77.059(110) 0 33 33 H 13 1.089308( 32) 12 111.568( 72) 7 314.010(111) 0 34 34 H 14 1.087899( 33) 12 108.853( 73) 7 152.385(112) 0 35 35 H 14 1.088527( 34) 12 111.686( 74) 7 34.549(113) 0 36 36 H 14 1.086045( 35) 12 114.846( 75) 7 271.650(114) 0 37 37 H 15 1.088088( 36) 12 113.215( 76) 7 57.311(115) 0 38 38 H 15 1.085523( 37) 12 112.588( 77) 7 -64.466(116) 0 39 39 H 15 1.088571( 38) 12 109.462( 78) 7 176.585(117) 0 40 40 H 16 1.079018( 39) 3 108.986( 79) 2 -233.524(118) 0 41 41 H 16 1.077611( 40) 3 108.801( 80) 2 7.149(119) 0 42 42 H 16 1.079532( 41) 3 109.062( 81) 2 -112.640(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.367386 3 7 0 1.140743 0.000000 2.069719 4 6 0 2.319741 0.006021 1.415572 5 6 0 2.373867 0.001895 0.056751 6 6 0 1.198457 -0.022785 -0.721380 7 6 0 1.285333 0.074589 -2.237370 8 14 0 2.374842 -1.432832 -2.887190 9 6 0 4.202418 -0.956854 -2.822258 10 6 0 2.044612 -1.912709 -4.674688 11 6 0 2.037504 -2.931480 -1.795342 12 14 0 -0.383172 0.239629 -3.203636 13 6 0 -0.018245 0.753332 -4.977539 14 6 0 -1.401090 1.663760 -2.470163 15 6 0 -1.383382 -1.356545 -3.133227 16 6 0 1.128827 0.021090 3.564788 17 1 0 -0.941412 0.000007 -0.495117 18 1 0 -0.911940 0.009059 1.924661 19 1 0 3.202708 0.022973 2.018765 20 1 0 3.331673 0.027046 -0.411413 21 1 0 1.895412 0.957974 -2.447838 22 1 0 4.780584 -1.721417 -3.338217 23 1 0 4.623599 -0.871101 -1.825164 24 1 0 4.386192 -0.018480 -3.342423 25 1 0 2.673795 -2.773625 -4.897589 26 1 0 2.323521 -1.128371 -5.371406 27 1 0 1.021966 -2.205684 -4.882853 28 1 0 2.554829 -3.797547 -2.202923 29 1 0 0.978455 -3.177813 -1.761532 30 1 0 2.383277 -2.803882 -0.773621 31 1 0 -0.937200 1.127557 -5.424778 32 1 0 0.341309 -0.045529 -5.611776 33 1 0 0.705524 1.566415 -5.018143 34 1 0 -2.044542 2.072181 -3.246492 35 1 0 -0.764915 2.476974 -2.125410 36 1 0 -2.051194 1.383145 -1.646687 37 1 0 -1.602999 -1.680659 -2.118016 38 1 0 -0.886683 -2.182228 -3.633125 39 1 0 -2.338667 -1.208320 -3.633675 40 1 0 1.725465 -0.799465 3.932204 41 1 0 0.112849 -0.092314 3.905629 42 1 0 1.526893 0.964295 3.907271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367386 0.000000 3 N 2.363267 1.339614 0.000000 4 C 2.717550 2.320249 1.348325 0.000000 5 C 2.374546 2.711644 2.360644 1.359906 0.000000 6 C 1.399003 2.408270 2.791789 2.413436 1.409853 7 C 2.581370 3.827781 4.310161 3.797195 2.540311 8 Si 4.003592 5.078809 5.305371 4.537301 3.274940 9 C 5.151798 6.010740 5.849860 4.736117 3.542808 10 C 5.449000 6.659245 7.068412 6.391282 5.114746 11 C 3.996030 4.769470 4.933199 4.361025 3.485409 12 Si 3.235356 4.593309 5.494362 5.356996 4.276436 13 C 5.034256 6.389516 7.181546 6.848104 5.624138 14 C 3.291330 4.411114 5.462558 5.629531 4.837084 15 C 3.683893 4.899946 5.939871 6.021734 5.112557 16 C 3.739305 2.470480 1.495265 2.457159 3.722474 17 H 1.063671 2.086905 3.303596 3.779668 3.360898 18 H 2.129797 1.068771 2.057821 3.271535 3.779638 19 H 3.785932 3.268358 2.062723 1.069467 2.130006 20 H 3.357087 3.776890 3.310124 2.088617 1.066397 21 H 3.240711 4.366489 4.679269 4.001526 2.723228 22 H 6.079552 6.925312 6.742217 5.624793 4.504209 23 H 5.046554 5.685847 5.297095 4.071790 3.060232 24 H 5.514600 6.435940 6.310671 5.187421 3.950221 25 H 6.231257 7.354732 7.654190 6.907083 5.686735 26 H 5.960200 7.216875 7.618565 6.881129 5.544811 27 H 5.454513 6.706336 7.295026 6.800443 5.576803 28 H 5.079507 5.804793 5.888673 5.255084 4.424323 29 H 3.762827 4.565742 4.980293 4.693596 3.919678 30 H 3.760353 4.257426 4.182133 3.562606 2.926089 31 H 5.619426 6.948613 7.858544 7.658714 6.502110 32 H 5.622330 6.987650 7.723116 7.300717 6.022104 33 H 5.304072 6.612594 7.271923 6.814193 5.566474 34 H 4.360481 5.455452 6.534682 6.711991 5.892354 35 H 3.352292 4.349726 5.231256 5.306531 4.554096 36 H 2.971879 3.899375 5.090503 5.511713 4.938696 37 H 3.143281 4.188347 5.281085 5.542475 4.834880 38 H 4.329887 5.527516 6.433895 6.368590 5.386721 39 H 4.486981 5.651549 6.789332 6.976409 6.106704 40 H 4.367905 3.192908 2.109477 2.708395 4.010204 41 H 3.908350 2.542428 2.106100 3.328728 4.464857 42 H 4.304420 3.116454 2.110823 2.784862 4.058335 6 7 8 9 10 6 C 0.000000 7 C 1.521596 0.000000 8 Si 2.839515 1.970181 0.000000 9 C 3.782850 3.148865 1.889657 0.000000 10 C 4.462783 3.235177 1.880021 3.000213 0.000000 11 C 3.212149 3.130113 1.884642 3.104924 3.054272 12 Si 2.954997 1.935153 3.240973 4.754436 3.562399 13 C 4.494175 3.109426 3.856907 5.038250 3.384505 14 C 3.558134 3.129940 4.901066 6.196038 5.433591 15 C 3.776482 3.157965 3.767041 5.608709 3.799548 16 C 4.286958 5.804515 6.730116 7.155256 8.512766 17 H 2.151919 2.828322 4.332734 5.726269 5.481207 18 H 3.384720 4.706890 6.002991 7.044351 7.482366 19 H 3.395219 4.668371 5.183930 5.039344 7.063311 20 H 2.156193 2.742970 3.029231 2.745620 4.857436 21 H 2.104350 1.094011 2.477667 3.021429 3.636198 22 H 4.750244 4.080965 2.464610 1.088598 3.050949 23 H 3.697239 3.494033 2.549579 1.085792 3.981948 24 H 4.126928 3.293194 2.500631 1.088526 3.293331 25 H 5.213872 4.137260 2.434914 3.153466 1.089373 26 H 4.910278 3.513848 2.503330 3.171408 1.085538 27 H 4.702558 3.502511 2.531846 3.990100 1.083961 28 H 4.275926 4.075077 2.468298 3.341805 3.150009 29 H 3.329343 3.301321 2.502392 4.056074 3.350173 30 H 3.023414 3.410813 2.519330 3.304194 4.015869 31 H 5.292095 4.025912 4.895362 6.126463 4.324009 32 H 4.964996 3.506026 3.671952 4.849751 2.695503 33 H 4.607679 3.208492 4.040181 4.839118 3.743717 34 H 4.613254 4.012077 5.652005 6.955540 5.885598 35 H 3.474899 3.160301 5.071979 6.078747 5.801860 36 H 3.659654 3.632305 5.390581 6.779766 6.066883 37 H 3.542217 3.381953 4.059097 5.892598 4.460435 38 H 4.182016 3.429141 3.428638 5.296980 3.122497 39 H 4.732674 4.090097 4.777532 6.596015 4.559935 40 H 4.747295 6.246705 6.879461 7.196028 8.684454 41 H 4.753167 6.256119 7.283955 7.920636 8.981502 42 H 4.744113 6.213417 7.254650 7.492383 9.066157 11 12 13 14 15 11 C 0.000000 12 Si 4.230709 0.000000 13 C 5.284915 1.882497 0.000000 14 C 5.778888 1.897969 3.004675 0.000000 15 C 3.996601 1.884979 3.117157 3.092282 0.000000 16 C 6.186627 6.938693 8.650046 6.746812 7.285085 17 H 4.377002 2.775811 4.638087 2.623011 2.999199 18 H 5.584301 5.160639 6.999500 4.721418 5.260168 19 H 4.963256 6.338688 7.736681 6.636085 7.034083 20 H 3.513262 4.652072 5.709549 5.414455 5.617325 21 H 3.946364 2.505833 3.178576 3.371284 4.071516 22 H 3.371824 5.525232 5.642740 7.101128 6.178157 23 H 3.306651 5.310524 5.841486 6.567984 6.166888 24 H 4.049119 4.778360 4.761130 6.089614 5.926396 25 H 3.170760 4.614567 4.437668 6.495188 4.645619 26 H 4.015127 3.727847 3.029820 5.485065 4.336201 27 H 3.330289 3.282337 3.137958 5.163804 3.093207 28 H 1.088035 5.092355 5.918590 6.748821 4.725830 29 H 1.087846 3.951279 5.175907 5.441068 3.282810 30 H 1.086164 4.777152 6.007829 6.095860 4.674425 31 H 6.204632 2.455368 1.088369 3.038496 3.408966 32 H 5.076510 2.530874 1.081534 3.978360 3.291888 33 H 5.691369 2.497610 1.089308 3.307491 4.057108 34 H 6.618577 2.473910 2.973511 1.087899 3.493726 35 H 6.100318 2.512770 3.415128 1.088527 4.011741 36 H 5.946053 2.552257 3.952736 1.086045 3.187738 37 H 3.862892 2.520725 4.075860 3.368963 1.088088 38 H 3.534077 2.510652 3.343524 4.050767 1.085523 39 H 5.049715 2.470920 3.322410 3.237538 1.088571 40 H 6.119448 7.513074 9.210603 7.538774 7.739223 41 H 6.653288 7.134275 8.924292 6.784286 7.306332 42 H 6.925142 7.398547 9.020632 7.052234 7.963957 16 17 18 19 20 16 C 0.000000 17 H 4.557319 0.000000 18 H 2.618184 2.419974 0.000000 19 H 2.586730 4.847047 4.115747 0.000000 20 H 4.545628 4.273990 4.844152 2.433601 0.000000 21 H 6.133275 3.574687 5.282084 4.746977 2.660169 22 H 8.001445 6.617232 7.943378 5.850628 3.704409 23 H 6.485447 5.787677 6.743742 4.194531 2.115286 24 H 7.636855 6.040766 7.470819 5.490418 3.115269 25 H 9.044843 6.335971 8.194140 7.479082 5.329385 26 H 9.088681 5.975887 8.061920 7.530817 5.191618 27 H 8.736851 5.288871 7.415344 7.573301 5.505779 28 H 7.062716 5.437069 6.598916 5.730512 4.294241 29 H 6.214924 3.922785 5.226640 5.429824 4.198998 30 H 5.326904 4.358087 5.104099 4.057093 3.007458 31 H 9.290050 5.056971 7.434106 8.588672 6.675944 32 H 9.210534 5.275192 7.640124 8.149691 5.999276 33 H 8.731203 5.061996 7.296854 7.624711 5.521619 34 H 7.789145 3.616748 5.681557 7.710760 6.412794 35 H 6.480430 2.970585 4.745029 6.240060 5.071683 36 H 6.255173 2.114427 3.992561 6.548977 5.686841 37 H 6.530933 2.428197 4.435759 6.565832 5.493609 38 H 7.792742 3.822596 5.974225 7.316413 5.749334 39 H 8.084109 3.641830 5.866231 8.010805 6.637910 40 H 1.079018 5.229966 3.411721 2.553409 4.704256 41 H 1.077611 4.526207 2.232645 3.622262 5.386272 42 H 1.079532 5.138424 3.284985 2.694605 4.773541 21 22 23 24 25 21 H 0.000000 22 H 4.036846 0.000000 23 H 3.343088 1.742702 0.000000 24 H 2.820945 1.748015 1.756530 0.000000 25 H 4.531224 2.824419 4.106231 3.597453 0.000000 26 H 3.617093 3.243874 4.234664 3.098910 1.747585 27 H 4.086678 4.092386 4.909413 4.298232 1.746801 28 H 4.807265 3.248568 3.603693 4.351287 2.885099 29 H 4.291452 4.366144 4.314169 4.908490 3.587813 30 H 4.146393 3.673685 3.140132 4.285893 4.134299 31 H 4.112739 6.720375 6.919129 5.829932 5.341951 32 H 3.665073 5.261638 5.775639 4.638079 3.659653 33 H 2.896982 5.498918 5.611409 4.343645 4.767029 34 H 4.171636 7.809106 7.426115 6.762722 6.962087 35 H 3.080367 7.060449 6.351050 5.851694 6.861377 36 H 4.049483 7.692384 7.047435 6.802941 7.083264 37 H 4.394320 6.499283 6.285831 6.335016 5.216471 38 H 4.359567 5.693614 5.945670 5.706972 3.824347 39 H 4.901679 7.143829 7.201220 6.835516 5.401151 40 H 6.619849 7.939947 6.446053 7.785217 9.097356 41 H 6.681855 8.770122 7.334533 8.414344 9.552201 42 H 6.365788 8.384309 6.768979 7.854903 9.633950 26 27 28 29 30 26 H 0.000000 27 H 1.758787 0.000000 28 H 4.149372 3.473575 0.000000 29 H 4.363555 3.269491 1.750387 0.000000 30 H 4.893928 4.369988 1.749201 1.757646 0.000000 31 H 3.965396 3.904166 6.843338 5.968695 6.936501 32 H 2.271451 2.379262 5.531509 5.004152 5.931769 33 H 3.163002 3.787765 6.333836 5.760877 6.319044 34 H 5.817110 5.511921 7.529738 6.237472 7.035387 35 H 5.750952 5.720465 7.099037 5.928606 6.294910 36 H 6.270517 5.726847 6.954453 5.476705 6.161005 37 H 5.129048 3.848430 4.666472 3.005404 4.354242 38 H 3.799691 2.281516 4.061865 2.823613 4.388149 39 H 4.976153 3.721429 5.718169 4.288020 5.746519 40 H 9.328612 8.954194 6.878672 6.215561 5.157053 41 H 9.592908 9.084616 7.550260 6.510476 5.865393 42 H 9.545036 9.357884 7.814491 7.042242 6.069869 31 32 33 34 35 31 H 0.000000 32 H 1.745189 0.000000 33 H 1.748282 1.755966 0.000000 34 H 2.619819 3.971341 3.310198 0.000000 35 H 3.568815 4.443141 3.370343 1.748751 0.000000 36 H 3.947186 4.846350 4.358875 1.741893 1.755036 37 H 4.389082 4.319761 4.927829 3.943631 4.241268 38 H 3.763941 3.160460 4.301828 4.426072 4.898591 39 H 3.260135 3.528064 4.345457 3.316339 4.281699 40 H 9.917475 9.673254 9.313773 8.601917 7.323368 41 H 9.468220 9.520262 9.095953 7.777674 6.614012 42 H 9.653267 9.645600 8.983330 8.072106 6.628259 36 37 38 39 40 36 H 0.000000 37 H 3.132080 0.000000 38 H 4.244279 1.749352 0.000000 39 H 3.278178 1.749724 1.748357 0.000000 40 H 7.081734 6.961346 8.122164 8.598072 0.000000 41 H 6.139078 6.461523 7.886673 8.006030 1.761050 42 H 6.620015 7.286707 8.519597 8.748067 1.775078 41 42 41 H 0.000000 42 H 1.765205 0.000000 Interatomic angles: C1-C2-N3=121.6198 C2-N3-C4=119.3569 N3-C4-C5=121.3026 C2-C1-C6=121.0402 C1-C6-C7=124.167 C6-C7-Si8=108.1329 C7-Si8-C9=109.3159 C7-Si8-C10=114.3152 C9-Si8-C10=105.4767 C7-Si8-C11=108.5631 C9-Si8-C11=110.7017 C10-Si8-C11=108.4462 C6-C7-Si12=116.9822 Si8-C7-Si12=112.1705 C7-Si12-C13=109.0656 C7-Si12-C14=109.4782 C13-Si12-C14=105.27 C7-Si12-C15=111.5083 C13-Si12-C15=111.6623 C14-Si12-C15=109.6555 C2-N3-C16=121.1597 C4-N3-C16=119.4719 C2-C1-H17=117.7412 C6-C1-H17=121.2094 C1-C2-H18=121.4274 N3-C2-H18=116.9505 N3-C4-H19=116.639 C5-C4-H19=122.0562 C4-C5-H20=118.3165 C6-C7-H21=105.9731 Si8-C7-H21=104.2396 Si12-C7-H21=108.4144 Si8-C9-H22=108.6912 Si8-C9-H23=115.2524 H22-C9-H23=106.5408 Si8-C9-H24=111.3462 H22-C9-H24=106.816 H23-C9-H24=107.7734 Si8-C10-H25=107.1465 Si8-C10-H26=112.3755 H25-C10-H26=106.9351 Si8-C10-H27=114.664 H25-C10-H27=106.9777 H26-C10-H27=108.3264 Si8-C11-H28=109.3196 Si8-C11-H29=111.859 H28-C11-H29=107.1143 Si8-C11-H30=113.2392 H28-C11-H30=107.129 H29-C11-H30=107.8955 Si12-C13-H31=108.504 Si12-C13-H32=114.5495 H31-C13-H32=107.0794 Si12-C13-H33=111.5685 H31-C13-H33=106.8004 H32-C13-H33=107.9741 Si12-C14-H34=108.8526 Si12-C14-H35=111.6858 H34-C14-H35=106.9306 Si12-C14-H36=114.8462 H34-C14-H36=106.501 H35-C14-H36=107.6216 Si12-C15-H37=113.2153 Si12-C15-H38=112.5877 H37-C15-H38=107.1845 Si12-C15-H39=109.4617 H37-C15-H39=107.0001 H38-C15-H39=107.0617 N3-C16-H40=108.9857 N3-C16-H41=108.801 H40-C16-H41=109.4868 N3-C16-H42=109.0622 H40-C16-H42=110.6409 H41-C16-H42=109.8313 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.532692 -1.129847 0.303325 2 6 0 -2.890040 -1.141169 0.468314 3 7 0 -3.660065 -0.139556 0.022892 4 6 0 -3.086628 0.904249 -0.609265 5 6 0 -1.740813 0.965235 -0.794757 6 6 0 -0.890799 -0.054789 -0.320720 7 6 0 0.598513 -0.011187 -0.629431 8 14 0 1.328817 1.663430 0.108085 9 6 0 1.098767 3.053628 -1.150973 10 6 0 3.173570 1.611679 0.466819 11 6 0 0.420454 2.059414 1.711191 12 14 0 1.647283 -1.554111 -0.115344 13 6 0 3.332097 -1.458095 -0.949596 14 6 0 0.837923 -3.127128 -0.802978 15 6 0 1.805208 -1.689329 1.758135 16 6 0 -5.145564 -0.172351 0.190326 17 1 0 -0.981094 -1.957143 0.681104 18 1 0 -3.385921 -1.955397 0.951438 19 1 0 -3.743519 1.671081 -0.961716 20 1 0 -1.339834 1.803185 -1.318453 21 1 0 0.677743 0.114987 -1.713250 22 1 0 1.652546 3.927116 -0.811276 23 1 0 0.073288 3.377109 -1.301631 24 1 0 1.506996 2.780089 -2.122269 25 1 0 3.443082 2.572989 0.902686 26 1 0 3.766803 1.495869 -0.434876 27 1 0 3.475604 0.847689 1.173974 28 1 0 0.880961 2.925884 2.181279 29 1 0 0.479823 1.239394 2.423548 30 1 0 -0.628953 2.296468 1.561847 31 1 0 3.796300 -2.441482 -0.904733 32 1 0 4.020770 -0.760604 -0.492482 33 1 0 3.242672 -1.199950 -2.004089 34 1 0 1.607694 -3.880523 -0.955861 35 1 0 0.371549 -2.949592 -1.770380 36 1 0 0.090829 -3.576453 -0.155328 37 1 0 0.844764 -1.739661 2.267006 38 1 0 2.354524 -0.859253 2.191246 39 1 0 2.347761 -2.598354 2.011705 40 1 0 -5.464103 0.736397 0.677142 41 1 0 -5.407376 -1.019226 0.803109 42 1 0 -5.607831 -0.266050 -0.780713 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5702063 0.3064131 0.2337333 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1426.4906046674 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.66373741 A.U. after 12 cycles Convg = 0.4553D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000697893 -0.010360863 -0.000147727 2 6 -0.000061535 -0.000354618 -0.000256439 3 7 0.000370640 0.000183961 0.000119277 4 6 -0.000066283 -0.000032056 -0.000049975 5 6 -0.000047124 0.000413574 -0.000129806 6 6 0.001757337 0.017689530 -0.000074093 7 6 -0.000176265 -0.016656964 0.000744499 8 14 0.001041362 -0.000205733 0.000805178 9 6 -0.000053329 0.000094734 0.000116931 10 6 -0.000182800 -0.000176947 -0.000140519 11 6 -0.000292221 -0.000054678 -0.000280987 12 14 0.000531833 0.009300353 0.000700942 13 6 -0.000102373 0.000312918 -0.000054391 14 6 -0.000578701 -0.000091018 -0.000237850 15 6 0.000424795 -0.000188394 0.000688137 16 6 -0.000183168 -0.000096623 -0.000029979 17 1 0.000178951 0.000275235 0.000018889 18 1 -0.000014347 0.000089140 0.000028524 19 1 -0.000010684 -0.000023074 -0.000036239 20 1 0.000115751 0.000345200 -0.000246856 21 1 -0.001726086 -0.000072263 -0.001315665 22 1 0.000071889 -0.000011576 0.000073079 23 1 -0.000153617 -0.000316803 0.000279272 24 1 -0.000096102 0.000023570 -0.000037498 25 1 0.000034941 0.000013036 0.000118362 26 1 0.000057444 -0.000041996 -0.000009385 27 1 0.000318830 0.000081530 -0.000203077 28 1 0.000008050 -0.000058394 -0.000018463 29 1 -0.000050938 -0.000022308 0.000000536 30 1 0.000033290 0.000053129 0.000021751 31 1 -0.000059981 0.000065586 0.000009367 32 1 0.000144660 -0.000102667 -0.000170842 33 1 -0.000199047 -0.000301532 0.000139351 34 1 -0.000101517 0.000016319 0.000014781 35 1 0.000120943 -0.000072949 -0.000267400 36 1 -0.000378110 0.000000662 -0.000198381 37 1 -0.000107153 0.000232710 0.000066231 38 1 -0.000094328 -0.000255410 -0.000026930 39 1 0.000220407 0.000288440 -0.000039689 40 1 0.000078396 0.000029943 -0.000006884 41 1 -0.000080473 0.000094096 0.000051179 42 1 0.000004554 -0.000106799 -0.000017213 ------------------------------------------------------------------- Cartesian Forces: Max 0.017689530 RMS 0.002518672 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000574( 1) 3 N 2 -0.000027( 2) 1 -0.001899( 42) 4 C 3 0.000220( 3) 2 -0.001298( 43) 1 0.003837( 82) 0 5 C 4 0.000377( 4) 3 -0.000189( 44) 2 0.001626( 83) 0 6 C 1 -0.000164( 5) 2 -0.002091( 45) 3 0.003358( 84) 0 7 C 6 -0.001373( 6) 1 0.002422( 46) 2 0.000825( 85) 0 8 Si 7 0.000645( 7) 6 -0.005026( 47) 1 -0.000333( 86) 0 9 C 8 -0.000262( 8) 7 -0.000354( 48) 6 0.002239( 87) 0 10 C 8 0.000215( 9) 7 0.001371( 49) 6 0.001006( 88) 0 11 C 8 -0.000041( 10) 7 -0.000062( 50) 6 0.001296( 89) 0 12 Si 7 0.000628( 11) 6 -0.000015( 51) 1 0.027057( 90) 0 13 C 12 0.000023( 12) 7 0.000620( 52) 6 -0.000225( 91) 0 14 C 12 0.000126( 13) 7 0.004176( 53) 6 0.000176( 92) 0 15 C 12 -0.000275( 14) 7 -0.001507( 54) 6 0.002220( 93) 0 16 C 3 -0.000003( 15) 2 -0.000383( 55) 1 0.000090( 94) 0 17 H 1 -0.000167( 16) 2 0.000134( 56) 3 0.000490( 95) 0 18 H 2 0.000028( 17) 1 0.000033( 57) 6 -0.000153( 96) 0 19 H 4 -0.000030( 18) 3 0.000048( 58) 2 0.000041( 97) 0 20 H 5 0.000220( 19) 4 0.000333( 59) 3 -0.000608( 98) 0 21 H 7 -0.000768( 20) 6 0.003051( 60) 1 -0.002774( 99) 0 22 H 9 0.000012( 21) 8 0.000142( 61) 7 -0.000148( 100) 0 23 H 9 0.000172( 22) 8 -0.000663( 62) 7 0.000484( 101) 0 24 H 9 0.000022( 23) 8 -0.000213( 63) 7 -0.000009( 102) 0 25 H 10 -0.000014( 24) 8 -0.000254( 64) 7 0.000004( 103) 0 26 H 10 -0.000010( 25) 8 0.000029( 65) 7 0.000132( 104) 0 27 H 10 -0.000284( 26) 8 0.000529( 66) 7 0.000089( 105) 0 28 H 11 0.000057( 27) 8 0.000033( 67) 7 -0.000032( 106) 0 29 H 11 0.000055( 28) 8 0.000015( 68) 7 0.000014( 107) 0 30 H 11 0.000037( 29) 8 -0.000112( 69) 7 -0.000007( 108) 0 31 H 13 0.000069( 30) 12 -0.000053( 70) 7 0.000098( 109) 0 32 H 13 0.000224( 31) 12 0.000153( 71) 7 -0.000130( 110) 0 33 H 13 -0.000363( 32) 12 -0.000263( 72) 7 0.000090( 111) 0 34 H 14 0.000056( 33) 12 0.000118( 73) 7 0.000129( 112) 0 35 H 14 -0.000069( 34) 12 -0.000437( 74) 7 0.000390( 113) 0 36 H 14 0.000076( 35) 12 0.000214( 75) 7 -0.000758( 114) 0 37 H 15 0.000014( 36) 12 -0.000321( 76) 7 0.000403( 115) 0 38 H 15 0.000164( 37) 12 0.000450( 77) 7 -0.000006( 116) 0 39 H 15 -0.000136( 38) 12 -0.000692( 78) 7 0.000077( 117) 0 40 H 16 0.000018( 39) 3 -0.000028( 79) 2 0.000156( 118) 0 41 H 16 0.000082( 40) 3 0.000057( 80) 2 -0.000197( 119) 0 42 H 16 -0.000097( 41) 3 0.000028( 81) 2 -0.000089( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.027057263 RMS 0.002681552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 9 out of a maximum of 130 on scan point 20 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 3 4 5 6 7 8 9 Trust test= 8.53D-01 RLast= 2.16D-01 DXMaxT set to 2.00D-01 Maximum step size ( 0.200) exceeded in linear search. -- Step size scaled by 0.565 Quartic linear search produced a step of 0.92797. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.58398 -0.00057 -0.00062 0.00000 -0.00062 2.58336 r2 2.53150 -0.00003 0.00039 0.00000 0.00039 2.53190 r3 2.54797 0.00022 -0.00001 0.00000 -0.00001 2.54796 r4 2.56985 0.00038 -0.00017 0.00000 -0.00017 2.56968 r5 2.64373 -0.00016 0.00066 0.00000 0.00066 2.64440 r6 2.87540 -0.00137 -0.00531 0.00000 -0.00531 2.87009 r7 3.72310 0.00064 0.00462 0.00000 0.00462 3.72772 r8 3.57093 -0.00026 -0.00002 0.00000 -0.00002 3.57091 r9 3.55273 0.00021 0.00051 0.00000 0.00051 3.55323 r10 3.56146 -0.00004 -0.00048 0.00000 -0.00048 3.56098 r11 3.65691 0.00063 0.00157 0.00000 0.00157 3.65848 r12 3.55740 0.00002 -0.00090 0.00000 -0.00090 3.55650 r13 3.58664 0.00013 -0.00073 0.00000 -0.00073 3.58592 r14 3.56209 -0.00028 -0.00008 0.00000 -0.00008 3.56201 r15 2.82564 0.00000 -0.00019 0.00000 -0.00019 2.82545 r16 2.01005 -0.00017 -0.00001 0.00000 -0.00001 2.01004 r17 2.01969 0.00003 0.00000 0.00000 0.00000 2.01968 r18 2.02100 -0.00003 0.00004 0.00000 0.00004 2.02104 r19 2.01520 0.00022 -0.00020 0.00000 -0.00020 2.01500 r20 2.06738 -0.00077 -0.00131 0.00000 -0.00131 2.06607 r21 2.05715 0.00001 0.00010 0.00000 0.00010 2.05725 r22 2.05185 0.00017 -0.00002 0.00000 -0.00002 2.05183 r23 2.05702 0.00002 -0.00027 0.00000 -0.00027 2.05675 r24 2.05862 -0.00001 0.00005 0.00000 0.00005 2.05867 r25 2.05137 -0.00001 0.00038 0.00000 0.00038 2.05175 r26 2.04839 -0.00028 -0.00075 0.00000 -0.00075 2.04764 r27 2.05609 0.00006 -0.00003 0.00000 -0.00003 2.05606 r28 2.05573 0.00005 -0.00002 0.00000 -0.00002 2.05572 r29 2.05255 0.00004 0.00046 0.00000 0.00046 2.05301 r30 2.05672 0.00007 0.00038 0.00000 0.00038 2.05710 r31 2.04380 0.00022 -0.00091 0.00000 -0.00091 2.04289 r32 2.05849 -0.00036 0.00036 0.00000 0.00036 2.05886 r33 2.05583 0.00006 0.00031 0.00000 0.00031 2.05614 r34 2.05702 -0.00007 -0.00017 0.00000 -0.00017 2.05685 r35 2.05233 0.00008 0.00003 0.00000 0.00003 2.05236 r36 2.05619 0.00001 0.00011 0.00000 0.00011 2.05630 r37 2.05134 0.00016 -0.00087 0.00000 -0.00087 2.05047 r38 2.05710 -0.00014 0.00012 0.00000 0.00012 2.05722 r39 2.03905 0.00002 -0.00022 0.00000 -0.00022 2.03883 r40 2.03639 0.00008 0.00000 0.00000 0.00000 2.03639 r41 2.04002 -0.00010 0.00025 0.00000 0.00025 2.04027 a1 2.12267 -0.00190 0.00023 0.00000 0.00023 2.12290 a2 2.08317 -0.00130 -0.00035 0.00000 -0.00035 2.08282 a3 2.11713 -0.00019 0.00022 0.00000 0.00022 2.11735 a4 2.11255 -0.00209 0.00013 0.00000 0.00013 2.11268 a5 2.16712 0.00242 0.00108 0.00000 0.00108 2.16820 a6 1.88728 -0.00503 -0.00498 0.00000 -0.00498 1.88229 a7 1.90792 -0.00035 0.00529 0.00000 0.00529 1.91321 a8 1.99518 0.00137 0.00242 0.00000 0.00242 1.99760 a9 1.89478 -0.00006 -0.00415 0.00000 -0.00415 1.89063 a10 2.04172 -0.00002 0.00353 0.00000 0.00353 2.04525 a11 1.90355 0.00062 -0.00372 0.00000 -0.00372 1.89983 a12 1.91075 0.00418 0.00415 0.00000 0.00415 1.91490 a13 1.94619 -0.00151 0.00279 0.00000 0.00279 1.94897 a14 2.11464 -0.00038 0.00034 0.00000 0.00034 2.11498 a15 2.05497 0.00013 0.00053 0.00000 0.00053 2.05550 a16 2.11931 0.00003 -0.00014 0.00000 -0.00014 2.11917 a17 2.03574 0.00005 -0.00012 0.00000 -0.00012 2.03561 a18 2.06501 0.00033 0.00026 0.00000 0.00026 2.06527 a19 1.84958 0.00305 0.00730 0.00000 0.00730 1.85688 a20 1.89702 0.00014 -0.00308 0.00000 -0.00308 1.89394 a21 2.01153 -0.00066 -0.00144 0.00000 -0.00144 2.01010 a22 1.94336 -0.00021 0.00345 0.00000 0.00345 1.94680 a23 1.87006 -0.00025 -0.00197 0.00000 -0.00197 1.86809 a24 1.96132 0.00003 -0.00371 0.00000 -0.00371 1.95761 a25 2.00126 0.00053 0.00558 0.00000 0.00558 2.00684 a26 1.90799 0.00003 0.00189 0.00000 0.00189 1.90988 a27 1.95231 0.00002 0.00173 0.00000 0.00173 1.95404 a28 1.97640 -0.00011 -0.00427 0.00000 -0.00427 1.97213 a29 1.89375 -0.00005 -0.00032 0.00000 -0.00032 1.89343 a30 1.99927 0.00015 0.00757 0.00000 0.00757 2.00684 a31 1.94724 -0.00026 -0.00728 0.00000 -0.00728 1.93996 a32 1.89984 0.00012 -0.00207 0.00000 -0.00207 1.89776 a33 1.94929 -0.00044 -0.00064 0.00000 -0.00064 1.94865 a34 2.00445 0.00021 0.00219 0.00000 0.00219 2.00664 a35 1.97598 -0.00032 -0.00172 0.00000 -0.00172 1.97426 a36 1.96503 0.00045 0.00440 0.00000 0.00440 1.96942 a37 1.91047 -0.00069 -0.00266 0.00000 -0.00266 1.90781 a38 1.90216 -0.00003 -0.00023 0.00000 -0.00023 1.90193 a39 1.89894 0.00006 0.00010 0.00000 0.00010 1.89903 a40 1.90349 0.00003 0.00041 0.00000 0.00041 1.90391 d1 0.00512 0.00384 0.00156 0.00000 0.00156 0.00668 d2 -0.00878 0.00163 -0.00108 0.00000 -0.00108 -0.00986 d3 0.01901 0.00336 0.00066 0.00000 0.00066 0.01967 d4 3.22032 0.00083 -0.00527 0.00000 -0.00527 3.21504 d6 4.78587 0.00224 0.02252 0.00000 0.02252 4.80839 d7 2.72730 0.00101 0.02368 0.00000 0.02368 2.75098 d8 0.61199 0.00130 0.02057 0.00000 0.02057 0.63256 d10 2.90687 -0.00023 -0.01471 0.00000 -0.01471 2.89216 d11 0.90504 0.00018 -0.00671 0.00000 -0.00671 0.89833 d12 5.06721 0.00222 -0.00674 0.00000 -0.00674 5.06047 d13 3.12511 0.00009 -0.00703 0.00000 -0.00703 3.11808 d14 3.14160 0.00049 0.00211 0.00000 0.00211 3.14371 d15 3.15067 -0.00015 -0.00060 0.00000 -0.00060 3.15007 d16 3.12359 0.00004 -0.00051 0.00000 -0.00051 3.12308 d17 3.12023 -0.00061 -0.00149 0.00000 -0.00149 3.11875 d18 8.39434 -0.00277 0.01454 0.00000 0.01454 8.40888 d19 3.30928 -0.00015 0.04046 0.00000 0.04046 3.34974 d20 1.22424 0.00048 0.04652 0.00000 0.04652 1.27076 d21 5.35820 -0.00001 0.04065 0.00000 0.04065 5.39886 d22 3.17995 0.00000 0.00122 0.00000 0.00122 3.18117 d23 1.13490 0.00013 0.00574 0.00000 0.00574 1.14065 d24 5.24904 0.00009 0.00390 0.00000 0.00390 5.25294 d25 3.04240 -0.00003 0.00771 0.00000 0.00771 3.05011 d26 0.97478 0.00001 0.00448 0.00000 0.00448 0.97926 d27 5.12552 -0.00001 0.00612 0.00000 0.00612 5.13164 d28 3.43167 0.00010 -0.04896 0.00000 -0.04896 3.38270 d29 1.34493 -0.00013 -0.05380 0.00000 -0.05380 1.29113 d30 5.48050 0.00009 -0.05416 0.00000 -0.05416 5.42634 d31 2.65961 0.00013 0.02836 0.00000 0.02836 2.68797 d32 0.60299 0.00039 0.02994 0.00000 0.02994 0.63292 d33 4.74119 -0.00076 0.02758 0.00000 0.02758 4.76877 d34 1.00027 0.00040 -0.01033 0.00000 -0.01033 0.98994 d35 -1.12515 -0.00001 -0.01314 0.00000 -0.01314 -1.13829 d36 3.08198 0.00008 -0.01435 0.00000 -0.01435 3.06763 d37 -4.07576 0.00016 0.08236 0.00000 0.08236 -3.99340 d38 0.12477 -0.00020 0.08459 0.00000 0.08459 0.20936 d39 -1.96594 -0.00009 0.08230 0.00000 0.08230 -1.88364 d5 10.33658 -0.00033 0.01570 0.00000 0.01570 10.35228 d9 6.28319 0.02706 0.00000 0.00000 0.00000 6.28319 Item Value Threshold Converged? Maximum Force 0.005026 0.002500 NO RMS Force 0.001048 0.001667 YES Maximum Displacement 0.084586 0.010000 NO RMS Displacement 0.018334 0.006667 NO Predicted change in Energy=-9.159958D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.367058( 1) 3 3 N 2 1.339822( 2) 1 121.633( 42) 4 4 C 3 1.348321( 3) 2 119.337( 43) 1 0.383( 82) 0 5 5 C 4 1.359817( 4) 3 121.315( 44) 2 -0.565( 83) 0 6 6 C 1 1.399354( 5) 2 121.048( 45) 3 1.127( 84) 0 7 7 C 6 1.518784( 6) 1 124.229( 46) 2 184.208( 85) 0 8 8 Si 7 1.972626( 7) 6 107.847( 47) 1 593.142( 86) 0 9 9 C 8 1.889647( 8) 7 109.619( 48) 6 275.500( 87) 0 10 10 C 8 1.880291( 9) 7 114.454( 49) 6 157.620( 88) 0 11 11 C 8 1.884387( 10) 7 108.325( 50) 6 36.243( 89) 0 12 12 Si 7 1.935983( 11) 6 117.184( 51) 1 360.000( 90) 0 13 13 C 12 1.882018( 12) 7 108.852( 52) 6 165.708( 91) 0 14 14 C 12 1.897585( 13) 7 109.716( 53) 6 51.471( 92) 0 15 15 C 12 1.884935( 14) 7 111.668( 54) 6 289.944( 93) 0 16 16 C 3 1.495165( 15) 2 121.179( 55) 1 178.653( 94) 0 17 17 H 1 1.063665( 16) 2 117.772( 56) 3 180.121( 95) 0 18 18 H 2 1.068769( 17) 1 121.420( 57) 6 180.486( 96) 0 19 19 H 4 1.069487( 18) 3 116.632( 58) 2 178.939( 97) 0 20 20 H 5 1.066292( 19) 4 118.331( 59) 3 178.691( 98) 0 21 21 H 7 1.093319( 20) 6 106.391( 60) 1 481.793( 99) 0 22 22 H 9 1.088652( 21) 8 108.515( 61) 7 191.926(100) 0 23 23 H 9 1.085784( 22) 8 115.170( 62) 7 72.809(101) 0 24 24 H 9 1.088385( 23) 8 111.544( 63) 7 309.332(102) 0 25 25 H 10 1.089399( 24) 8 107.034( 64) 7 182.267(103) 0 26 26 H 10 1.085738( 25) 8 112.163( 65) 7 65.354(104) 0 27 27 H 10 1.083564( 26) 8 114.984( 66) 7 300.972(105) 0 28 28 H 11 1.088020( 27) 8 109.428( 67) 7 174.759(106) 0 29 29 H 11 1.087838( 28) 8 111.958( 68) 7 56.107(107) 0 30 30 H 11 1.086409( 29) 8 112.995( 69) 7 294.021(108) 0 31 31 H 13 1.088570( 30) 12 108.486( 70) 7 193.814(109) 0 32 32 H 13 1.081053( 31) 12 114.983( 71) 7 73.976(110) 0 33 33 H 13 1.089501( 32) 12 111.151( 72) 7 310.906(111) 0 34 34 H 14 1.088064( 33) 12 108.734( 73) 7 154.009(112) 0 35 35 H 14 1.088439( 34) 12 111.649( 74) 7 36.264(113) 0 36 36 H 14 1.086062( 35) 12 114.972( 75) 7 273.230(114) 0 37 37 H 15 1.088147( 36) 12 113.117( 76) 7 56.720(115) 0 38 38 H 15 1.085061( 37) 12 112.840( 77) 7 -65.219(116) 0 39 39 H 15 1.088634( 38) 12 109.309( 78) 7 175.762(117) 0 40 40 H 16 1.078902( 39) 3 108.972( 79) 2 -228.805(118) 0 41 41 H 16 1.077611( 40) 3 108.807( 80) 2 11.995(119) 0 42 42 H 16 1.079664( 41) 3 109.086( 81) 2 -107.924(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.367058 3 7 0 1.140759 0.000000 2.069762 4 6 0 2.319667 0.007851 1.415482 5 6 0 2.373941 0.004320 0.056753 6 6 0 1.198648 -0.023577 -0.721719 7 6 0 1.286467 0.066867 -2.235261 8 14 0 2.357660 -1.462647 -2.871176 9 6 0 4.195629 -1.035290 -2.771162 10 6 0 2.057583 -1.929775 -4.667628 11 6 0 1.964181 -2.952997 -1.787227 12 14 0 -0.378800 0.224400 -3.209992 13 6 0 -0.001989 0.755369 -4.975800 14 6 0 -1.413056 1.640858 -2.485570 15 6 0 -1.374858 -1.374705 -3.149046 16 6 0 1.129104 0.030074 3.564579 17 1 0 -0.941142 0.001991 -0.495612 18 1 0 -0.912002 0.010205 1.924207 19 1 0 3.202630 0.025214 2.018705 20 1 0 3.331506 0.032322 -0.411501 21 1 0 1.906298 0.939855 -2.456731 22 1 0 4.756753 -1.792416 -3.316196 23 1 0 4.609811 -1.009506 -1.767810 24 1 0 4.410432 -0.080463 -3.247340 25 1 0 2.673157 -2.803812 -4.877194 26 1 0 2.374991 -1.149208 -5.352313 27 1 0 1.035108 -2.197619 -4.906199 28 1 0 2.474559 -3.830342 -2.179103 29 1 0 0.900076 -3.178744 -1.776725 30 1 0 2.289051 -2.826968 -0.758217 31 1 0 -0.929767 1.078860 -5.444377 32 1 0 0.419156 -0.016532 -5.604674 33 1 0 0.673668 1.609875 -4.993675 34 1 0 -2.073746 2.023154 -3.260955 35 1 0 -0.787261 2.471465 -2.164366 36 1 0 -2.047969 1.363732 -1.649139 37 1 0 -1.589781 -1.705763 -2.135008 38 1 0 -0.882759 -2.197072 -3.657876 39 1 0 -2.332975 -1.221035 -3.642525 40 1 0 1.788819 -0.738579 3.936032 41 1 0 0.126082 -0.162739 3.908114 42 1 0 1.452303 1.003877 3.900621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367058 0.000000 3 N 2.363312 1.339822 0.000000 4 C 2.717445 2.320186 1.348321 0.000000 5 C 2.374623 2.711551 2.360712 1.359817 0.000000 6 C 1.399354 2.408381 2.792181 2.413566 1.410004 7 C 2.579896 3.825725 4.308008 3.794590 2.537684 8 Si 3.992687 5.065622 5.294625 4.532025 3.274909 9 C 5.133660 5.983309 5.817096 4.704823 3.520858 10 C 5.453845 6.661464 7.068028 6.389625 5.114742 11 C 3.971445 4.746336 4.926924 4.376110 3.509115 12 Si 3.240045 4.598177 5.498656 5.359443 4.277574 13 C 5.032809 6.387678 7.177492 6.840859 5.615666 14 C 3.296544 4.419489 5.474069 5.640757 4.845927 15 C 3.700883 4.916832 5.954334 6.032901 5.121753 16 C 3.739252 2.470806 1.495165 2.456940 3.722247 17 H 1.063665 2.086934 3.303855 3.779576 3.360787 18 H 2.129419 1.068769 2.057940 3.271466 3.779529 19 H 3.785848 3.268351 2.062657 1.069487 2.129887 20 H 3.356979 3.776672 3.310149 2.088608 1.066292 21 H 3.248512 4.374776 4.685992 4.004190 2.722410 22 H 6.069317 6.911752 6.730283 5.618641 4.503648 23 H 5.039306 5.665408 5.270710 4.051311 3.058756 24 H 5.477554 6.383655 6.242501 5.110872 3.882205 25 H 6.228495 7.348320 7.646555 6.901317 5.684978 26 H 5.967287 7.218809 7.611256 6.866215 5.530699 27 H 5.474647 6.727163 7.314692 6.817466 5.592129 28 H 5.054053 5.776696 5.873959 5.260871 4.440024 29 H 3.751173 4.560474 4.995779 4.728616 3.958007 30 H 3.715696 4.212873 4.160263 3.572409 2.947470 31 H 5.627579 6.958739 7.868501 7.665739 6.506271 32 H 5.620350 6.984340 7.708304 7.272903 5.989438 33 H 5.289831 6.595790 7.259615 6.808310 5.565569 34 H 4.362041 5.460043 6.545436 6.725517 5.904641 35 H 3.378224 4.381652 5.268134 5.342070 4.584034 36 H 2.962026 3.892478 5.085073 5.505139 4.930654 37 H 3.161533 4.207314 5.295806 5.552138 4.841414 38 H 4.357344 5.554849 6.459690 6.391884 5.408391 39 H 4.494628 5.659471 6.796173 6.981452 6.110745 40 H 4.386083 3.216365 2.109134 2.681814 3.992877 41 H 3.913533 2.549382 2.106084 3.324775 4.462483 42 H 4.281565 3.088025 2.111131 2.814304 4.077236 6 7 8 9 10 6 C 0.000000 7 C 1.518784 0.000000 8 Si 2.834502 1.972626 0.000000 9 C 3.769042 3.156765 1.889647 0.000000 10 C 4.465597 3.240001 1.880291 2.994650 0.000000 11 C 3.209805 3.127236 1.884387 3.102432 3.058172 12 Si 2.956575 1.935983 3.232513 4.764955 3.563865 13 C 4.488373 3.105592 3.862250 5.068223 3.398058 14 C 3.564059 3.134889 4.898851 6.220988 5.436555 15 C 3.786872 3.161611 3.743880 5.593597 3.794186 16 C 4.287198 5.802092 6.719860 7.119002 8.513067 17 H 2.151855 2.827159 4.320945 5.713186 5.489060 18 H 3.384805 4.705067 5.987962 7.016227 7.485602 19 H 3.395328 4.665796 5.180603 5.005351 7.059757 20 H 2.156025 2.740343 3.038636 2.730293 4.856678 21 H 2.106950 1.093319 2.479416 3.039918 3.625703 22 H 4.745547 4.082675 2.462202 1.088652 3.021714 23 H 3.701675 3.524443 2.548516 1.085784 3.971109 24 H 4.086264 3.287121 2.503158 1.088385 3.312562 25 H 5.212664 4.140473 2.433592 3.143400 1.089399 26 H 4.908486 3.518485 2.500917 3.160703 1.085738 27 H 4.718377 3.510696 2.535872 3.987265 1.083564 28 H 4.271227 4.074672 2.469536 3.335405 3.158920 29 H 3.340249 3.300537 2.503471 4.055116 3.355155 30 H 3.008208 3.400164 2.516083 3.301075 4.017714 31 H 5.296132 4.029175 4.887514 6.155111 4.310392 32 H 4.944786 3.480248 3.649802 4.829949 2.687563 33 H 4.603627 3.219510 4.096489 4.933627 3.814532 34 H 4.620107 4.021211 5.651557 6.992785 5.888315 35 H 3.500043 3.176077 5.085995 6.123294 5.807785 36 H 3.650377 3.625446 5.375068 6.782091 6.067456 37 H 3.549996 3.380099 4.022853 5.858771 4.446078 38 H 4.204445 3.443079 3.414469 5.284508 3.120362 39 H 4.736811 4.091386 4.759770 6.589116 4.564005 40 H 4.749123 6.243874 6.869202 7.132126 8.689887 41 H 4.754484 6.256219 7.254549 7.869897 8.966407 42 H 4.741943 6.209230 7.263653 7.496448 9.076760 11 12 13 14 15 11 C 0.000000 12 Si 4.196388 0.000000 13 C 5.271128 1.882018 0.000000 14 C 5.744294 1.897585 2.996072 0.000000 15 C 3.936335 1.884935 3.123942 3.087925 0.000000 16 C 6.183680 6.943079 8.645432 6.757330 7.301780 17 H 4.340636 2.780926 4.639145 2.620786 3.020614 18 H 5.552273 5.166255 6.999535 4.728237 5.279215 19 H 4.988849 6.340788 7.728248 6.648561 7.044063 20 H 3.560102 4.651324 5.698053 5.422179 5.623499 21 H 3.950428 2.510170 3.165644 3.392691 4.074613 22 H 3.388680 5.518400 5.647222 7.109421 6.148096 23 H 3.282817 5.337476 5.888521 6.619255 6.152840 24 H 4.045680 4.799071 4.812031 6.120151 5.929106 25 H 3.173768 4.611299 4.453526 6.494005 4.627664 26 H 4.016498 3.749627 3.069072 5.509264 4.355066 27 H 3.340922 3.277564 3.130583 5.156245 3.093980 28 H 1.088020 5.064121 5.914688 6.718743 4.667864 29 H 1.087838 3.907834 5.150247 5.392737 3.211409 30 H 1.086409 4.737032 5.989157 6.053992 4.609702 31 H 6.164864 2.454820 1.088570 3.050238 3.389193 32 H 5.057947 2.535603 1.081053 3.979039 3.330650 33 H 5.724206 2.491738 1.089501 3.262816 4.062860 34 H 6.575621 2.472034 2.973239 1.088064 3.470794 35 H 6.094050 2.511867 3.386119 1.088439 4.013463 36 H 5.894960 2.553520 3.952571 1.086062 3.194031 37 H 3.782485 2.519443 4.080239 3.369569 1.088147 38 H 3.489387 2.513583 3.351057 4.047866 1.085061 39 H 4.990728 2.468839 3.334260 3.221060 1.088634 40 H 6.139225 7.529380 9.211928 7.559808 7.785360 41 H 6.603109 7.146483 8.932147 6.819172 7.316091 42 H 6.947696 7.383857 8.998198 7.028475 7.959164 16 17 18 19 20 16 C 0.000000 17 H 4.557616 0.000000 18 H 2.618650 2.420009 0.000000 19 H 2.586360 4.846976 4.115744 0.000000 20 H 4.545305 4.273583 4.843901 2.433632 0.000000 21 H 6.139048 3.582386 5.291473 4.748324 2.652885 22 H 7.989141 6.606179 7.927550 5.846388 3.714599 23 H 6.452164 5.784003 6.720209 4.169952 2.135191 24 H 7.561850 6.018151 7.421686 5.403813 3.036245 25 H 9.037619 6.335136 8.187253 7.472427 5.330994 26 H 9.080414 5.992457 8.068229 7.509739 5.169387 27 H 8.759311 5.310096 7.437753 7.589034 5.518006 28 H 7.050032 5.402585 6.561688 5.746042 4.333468 29 H 6.235262 3.892095 5.210558 5.474705 4.252838 30 H 5.309872 4.301873 5.048929 4.084222 3.063081 31 H 9.300548 5.064588 7.445695 8.595608 6.677090 32 H 9.196814 5.287084 7.645701 8.115749 5.954260 33 H 8.714752 5.042367 7.275327 7.621042 5.527123 34 H 7.798623 3.607632 5.682211 7.727012 6.426472 35 H 6.515647 2.984413 4.773866 6.277058 5.097666 36 H 6.249423 2.100007 3.986384 6.543203 5.678305 37 H 6.549103 2.454541 4.458829 6.573950 5.496406 38 H 7.821230 3.852168 6.002714 7.338429 5.767944 39 H 8.092812 3.651855 5.875681 8.015334 6.640539 40 H 1.078902 5.257433 3.450007 2.501676 4.677095 41 H 1.077611 4.534194 2.245755 3.615292 5.382552 42 H 1.079664 5.104823 3.237828 2.750097 4.803095 21 22 23 24 25 21 H 0.000000 22 H 4.040925 0.000000 23 H 3.403469 1.741275 0.000000 24 H 2.817232 1.747989 1.758376 0.000000 25 H 4.523467 2.793029 4.079023 3.618173 0.000000 26 H 3.601146 3.198794 4.226417 3.117074 1.747099 27 H 4.074629 4.067302 4.903019 4.315898 1.746859 28 H 4.811940 3.264128 3.561681 4.353197 2.893596 29 H 4.293920 4.377880 4.297418 4.907612 3.591281 30 H 4.149747 3.701771 3.115826 4.270747 4.136912 31 H 4.121725 6.716390 6.968884 5.889713 5.327091 32 H 3.610514 5.215903 5.767938 4.635881 3.657687 33 H 2.899032 5.573250 5.723686 4.457615 4.846872 34 H 4.202507 7.824151 7.489755 6.816887 6.960238 35 H 3.112325 7.088264 6.434501 5.890771 6.867495 36 H 4.058092 7.684048 7.069114 6.808148 7.076567 37 H 4.396063 6.456099 6.249364 6.315175 5.186323 38 H 4.365993 5.664326 5.928827 5.715457 3.807810 39 H 4.903773 7.120197 7.194551 6.850592 5.393603 40 H 6.610474 7.906580 6.369082 7.675077 9.095064 41 H 6.700458 8.734393 7.282647 8.340441 9.520741 42 H 6.373864 8.415527 6.793724 7.811509 9.645674 26 27 28 29 30 26 H 0.000000 27 H 1.758826 0.000000 28 H 4.155436 3.489248 0.000000 29 H 4.367977 3.282446 1.750852 0.000000 30 H 4.891624 4.378836 1.749311 1.757940 0.000000 31 H 3.986751 3.858196 6.808209 5.909923 6.897563 32 H 2.274188 2.371582 5.523075 4.988392 5.906200 33 H 3.261237 3.825611 6.384433 5.773292 6.343039 34 H 5.850548 5.494244 7.491388 6.173030 6.987229 35 H 5.768199 5.713057 7.095946 5.909504 6.286043 36 H 6.292133 5.726868 6.907425 5.416764 6.096347 37 H 5.136168 3.848567 4.586354 2.915035 4.265910 38 H 3.818648 2.288345 4.015710 2.771446 4.343405 39 H 5.009339 3.727542 5.662373 4.215027 5.679909 40 H 9.315877 8.993438 6.886517 6.275337 5.162129 41 H 9.580513 9.091709 7.484709 6.481724 5.792340 42 H 9.544838 9.379963 7.834394 7.073297 6.089360 31 32 33 34 35 31 H 0.000000 32 H 1.745042 0.000000 33 H 1.748174 1.755932 0.000000 34 H 2.639642 3.983453 3.274354 0.000000 35 H 3.566249 4.413761 3.298733 1.748866 0.000000 36 H 3.966783 4.861902 4.319006 1.741681 1.755539 37 H 4.375119 4.350622 4.928350 3.925149 4.253720 38 H 3.731692 3.199962 4.324311 4.402987 4.902543 39 H 3.241170 3.588186 4.345062 3.276821 4.267170 40 H 9.934076 9.665526 9.300455 8.622250 7.359037 41 H 9.493444 9.518424 9.093067 7.811077 6.681934 42 H 9.644111 9.615574 8.948855 8.047367 6.629745 36 37 38 39 40 36 H 0.000000 37 H 3.141305 0.000000 38 H 4.251124 1.749398 0.000000 39 H 3.276558 1.749259 1.748144 0.000000 40 H 7.094701 7.014835 8.181196 8.640398 0.000000 41 H 6.159519 6.468727 7.899398 8.011186 1.759848 42 H 6.571243 7.281843 8.534018 8.727979 1.775008 41 42 41 H 0.000000 42 H 1.766327 0.000000 Interatomic angles: C1-C2-N3=121.633 C2-N3-C4=119.3367 N3-C4-C5=121.3154 C2-C1-C6=121.0477 C1-C6-C7=124.2287 C6-C7-Si8=107.8474 C7-Si8-C9=109.6188 C7-Si8-C10=114.4539 C9-Si8-C10=105.1875 C7-Si8-C11=108.3251 C9-Si8-C11=110.5803 C10-Si8-C11=108.6489 C6-C7-Si12=117.1842 Si8-C7-Si12=111.585 C7-Si12-C13=108.8523 C7-Si12-C14=109.7158 C13-Si12-C14=104.8754 C7-Si12-C15=111.668 C13-Si12-C15=112.0542 C14-Si12-C15=109.4451 C2-N3-C16=121.1792 C4-N3-C16=119.4617 C2-C1-H17=117.7716 C6-C1-H17=121.1729 C1-C2-H18=121.4195 N3-C2-H18=116.9446 N3-C4-H19=116.6319 C5-C4-H19=122.0507 C4-C5-H20=118.3311 C6-C7-H21=106.3914 Si8-C7-H21=104.2382 Si12-C7-H21=108.7046 Si8-C9-H22=108.5149 Si8-C9-H23=115.1701 H22-C9-H23=106.412 Si8-C9-H24=111.5437 H22-C9-H24=106.8199 H23-C9-H24=107.9494 Si8-C10-H25=107.0337 Si8-C10-H26=112.1627 H25-C10-H26=106.876 Si8-C10-H27=114.9836 H25-C10-H27=107.0092 H26-C10-H27=108.3443 Si8-C11-H28=109.4278 Si8-C11-H29=111.9584 H28-C11-H29=107.1572 Si8-C11-H30=112.9947 H28-C11-H30=107.1225 H29-C11-H30=107.9048 Si12-C13-H31=108.4858 Si12-C13-H32=114.9833 H31-C13-H32=107.0862 Si12-C13-H33=111.1514 H31-C13-H33=106.763 H32-C13-H33=107.9919 Si12-C14-H34=108.7338 Si12-C14-H35=111.6492 H34-C14-H35=106.9354 Si12-C14-H36=114.9718 H34-C14-H36=106.4696 H35-C14-H36=107.6716 Si12-C15-H37=113.1169 Si12-C15-H38=112.8397 H37-C15-H38=107.2173 Si12-C15-H39=109.3093 H37-C15-H39=106.9503 H38-C15-H39=107.0712 N3-C16-H40=108.9723 N3-C16-H41=108.8067 H40-C16-H41=109.3849 N3-C16-H42=109.0858 H40-C16-H42=110.6332 H41-C16-H42=109.9251 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.527962 -1.132576 0.303489 2 6 0 -2.884220 -1.144799 0.474551 3 7 0 -3.658199 -0.147784 0.025059 4 6 0 -3.089314 0.891180 -0.619063 5 6 0 -1.744600 0.952742 -0.811568 6 6 0 -0.890174 -0.060694 -0.330929 7 6 0 0.595924 -0.012959 -0.640664 8 14 0 1.316559 1.662607 0.110615 9 6 0 1.048323 3.074864 -1.115903 10 6 0 3.168469 1.637018 0.435067 11 6 0 0.425412 2.015981 1.732928 12 14 0 1.658431 -1.543802 -0.115660 13 6 0 3.328714 -1.449251 -0.977754 14 6 0 0.859466 -3.133880 -0.774550 15 6 0 1.834297 -1.659502 1.757484 16 6 0 -5.143605 -0.185710 0.191338 17 1 0 -0.973094 -1.956826 0.683116 18 1 0 -3.376628 -1.956741 0.965010 19 1 0 -3.749073 1.654091 -0.974714 20 1 0 -1.347497 1.785784 -1.345729 21 1 0 0.681504 0.118782 -1.722638 22 1 0 1.631396 3.933497 -0.787368 23 1 0 0.022275 3.417897 -1.207991 24 1 0 1.405214 2.813719 -2.110395 25 1 0 3.427432 2.596170 0.882010 26 1 0 3.743754 1.550895 -0.481697 27 1 0 3.502364 0.867329 1.120781 28 1 0 0.872680 2.885817 2.209505 29 1 0 0.510550 1.187422 2.432664 30 1 0 -0.630686 2.232538 1.598597 31 1 0 3.821833 -2.414964 -0.881760 32 1 0 4.005955 -0.705950 -0.580863 33 1 0 3.210503 -1.261439 -2.044415 34 1 0 1.632758 -3.889925 -0.894120 35 1 0 0.410743 -2.981580 -1.754423 36 1 0 0.101733 -3.567903 -0.128799 37 1 0 0.877783 -1.700071 2.274688 38 1 0 2.393006 -0.830857 2.180034 39 1 0 2.372138 -2.570872 2.012935 40 1 0 -5.475198 0.756926 0.598172 41 1 0 -5.396469 -0.979195 0.875214 42 1 0 -5.601826 -0.367811 -0.769155 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5711073 0.3064926 0.2340470 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1426.9723627073 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.66382574 A.U. after 12 cycles Convg = 0.4214D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000628917 -0.010433233 -0.000446053 2 6 -0.000121457 -0.000216057 -0.000016072 3 7 0.000784203 0.000243695 -0.000017773 4 6 -0.000078396 -0.000056386 0.000060871 5 6 -0.000170448 0.000418956 -0.000268283 6 6 0.002024467 0.018130993 0.000785549 7 6 -0.000394104 -0.018084386 -0.000692461 8 14 0.000782454 -0.000474689 0.000982891 9 6 0.000049808 0.000066265 0.000374141 10 6 -0.000120614 0.000107502 -0.000145364 11 6 -0.000266126 -0.000042830 -0.000131427 12 14 0.000733036 0.010031831 0.000832144 13 6 -0.000307374 0.000435232 -0.000082393 14 6 -0.000759241 -0.000250872 -0.000150376 15 6 0.000242140 0.000007949 0.000699482 16 6 -0.000474995 -0.000160572 0.000009530 17 1 0.000174427 0.000077511 0.000050197 18 1 -0.000042366 0.000026146 0.000092945 19 1 -0.000034836 0.000038264 -0.000093630 20 1 0.000298768 0.000314922 -0.000360472 21 1 -0.001755402 0.000268718 -0.001040968 22 1 0.000033893 0.000067779 -0.000011339 23 1 -0.000279700 -0.000136065 0.000398745 24 1 0.000005160 0.000084113 -0.000014856 25 1 -0.000016685 -0.000018658 0.000152326 26 1 -0.000052241 -0.000031987 -0.000134055 27 1 0.000135424 0.000101705 -0.000109202 28 1 -0.000008283 -0.000037471 -0.000053656 29 1 0.000144267 -0.000028139 -0.000004051 30 1 -0.000004610 -0.000092312 -0.000004832 31 1 -0.000025704 0.000038409 0.000012913 32 1 0.000289273 -0.000292382 -0.000188096 33 1 -0.000199565 -0.000386078 0.000070781 34 1 -0.000045872 0.000055475 -0.000003761 35 1 0.000146214 -0.000072634 -0.000197176 36 1 -0.000332293 0.000127384 -0.000262905 37 1 -0.000035761 0.000248344 0.000110960 38 1 0.000092817 -0.000361431 -0.000131792 39 1 0.000250286 0.000260494 -0.000074142 40 1 0.000094920 0.000071116 -0.000043236 41 1 -0.000162502 0.000106806 0.000077831 42 1 0.000035936 -0.000153427 -0.000032933 ------------------------------------------------------------------- Cartesian Forces: Max 0.018130993 RMS 0.002647904 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000591( 1) 3 N 2 -0.000101( 2) 1 -0.002298( 42) 4 C 3 0.000338( 3) 2 -0.001697( 43) 1 0.003735( 82) 0 5 C 4 0.000631( 4) 3 -0.000103( 44) 2 0.001573( 83) 0 6 C 1 -0.000394( 5) 2 -0.002684( 45) 3 0.003763( 84) 0 7 C 6 -0.000800( 6) 1 0.002407( 46) 2 0.001423( 85) 0 8 Si 7 0.000137( 7) 6 -0.005381( 47) 1 -0.000830( 86) 0 9 C 8 -0.000128( 8) 7 -0.001761( 48) 6 0.003093( 87) 0 10 C 8 0.000195( 9) 7 -0.000174( 49) 6 0.000463( 88) 0 11 C 8 0.000075( 10) 7 0.000654( 50) 6 0.001011( 89) 0 12 Si 7 0.000440( 11) 6 0.000542( 51) 1 0.028872( 90) 0 13 C 12 0.000069( 12) 7 0.000757( 52) 6 0.000714( 91) 0 14 C 12 0.000201( 13) 7 0.004094( 53) 6 0.000086( 92) 0 15 C 12 -0.000403( 14) 7 -0.001745( 54) 6 0.001801( 93) 0 16 C 3 0.000012( 15) 2 -0.001218( 55) 1 0.000201( 94) 0 17 H 1 -0.000178( 16) 2 0.000074( 56) 3 0.000139( 95) 0 18 H 2 0.000085( 17) 1 0.000115( 57) 6 -0.000044( 96) 0 19 H 4 -0.000081( 18) 3 0.000116( 58) 2 -0.000072( 97) 0 20 H 5 0.000435( 19) 4 0.000378( 59) 3 -0.000544( 98) 0 21 H 7 -0.000570( 20) 6 0.002396( 60) 1 -0.003176( 99) 0 22 H 9 -0.000024( 21) 8 0.000120( 61) 7 0.000085( 100) 0 23 H 9 0.000259( 22) 8 -0.000888( 62) 7 0.000074( 101) 0 24 H 9 0.000081( 23) 8 -0.000015( 63) 7 0.000049( 102) 0 25 H 10 -0.000024( 24) 8 -0.000283( 64) 7 0.000131( 103) 0 26 H 10 0.000046( 25) 8 0.000281( 65) 7 -0.000054( 104) 0 27 H 10 -0.000129( 26) 8 0.000253( 66) 7 0.000174( 105) 0 28 H 11 0.000046( 27) 8 -0.000032( 67) 7 -0.000087( 106) 0 29 H 11 -0.000135( 28) 8 0.000090( 68) 7 0.000072( 107) 0 30 H 11 -0.000017( 29) 8 0.000173( 69) 7 -0.000064( 108) 0 31 H 13 0.000028( 30) 12 -0.000033( 70) 7 0.000070( 109) 0 32 H 13 0.000431( 31) 12 -0.000068( 71) 7 -0.000247( 110) 0 33 H 13 -0.000428( 32) 12 -0.000135( 72) 7 0.000157( 111) 0 34 H 14 0.000050( 33) 12 0.000106( 73) 7 -0.000010( 112) 0 35 H 14 -0.000030( 34) 12 -0.000439( 74) 7 0.000265( 113) 0 36 H 14 -0.000041( 35) 12 0.000437( 75) 7 -0.000718( 114) 0 37 H 15 0.000035( 36) 12 -0.000451( 76) 7 0.000304( 115) 0 38 H 15 0.000378( 37) 12 0.000237( 77) 7 0.000041( 116) 0 39 H 15 -0.000150( 38) 12 -0.000667( 78) 7 0.000177( 117) 0 40 H 16 -0.000008( 39) 3 -0.000086( 79) 2 0.000229( 118) 0 41 H 16 0.000157( 40) 3 0.000066( 80) 2 -0.000260( 119) 0 42 H 16 -0.000138( 41) 3 0.000019( 81) 2 -0.000159( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.028872289 RMS 0.002858184 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 10 out of a maximum of 130 on scan point 20 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 7 9 10 Eigenvalues --- 0.00040 0.00067 0.00323 0.00363 0.00581 Eigenvalues --- 0.00766 0.01681 0.03609 0.03863 0.04200 Eigenvalues --- 0.05277 0.06295 0.07815 0.07984 0.08081 Eigenvalues --- 0.08216 0.08309 0.08372 0.08404 0.08942 Eigenvalues --- 0.09046 0.09285 0.09500 0.09684 0.10013 Eigenvalues --- 0.10682 0.11807 0.13120 0.13826 0.16153 Eigenvalues --- 0.17211 0.17803 0.18320 0.18519 0.18755 Eigenvalues --- 0.18959 0.19589 0.19900 0.20033 0.20177 Eigenvalues --- 0.20683 0.21798 0.22046 0.22758 0.23275 Eigenvalues --- 0.23627 0.24510 0.27122 0.28436 0.29507 Eigenvalues --- 0.30039 0.30191 0.30373 0.30750 0.31205 Eigenvalues --- 0.31727 0.31764 0.32015 0.32510 0.32708 Eigenvalues --- 0.33151 0.33344 0.33395 0.33727 0.33932 Eigenvalues --- 0.34163 0.34263 0.34732 0.35117 0.35186 Eigenvalues --- 0.35676 0.36404 0.36622 0.37443 0.37624 Eigenvalues --- 0.38187 0.38398 0.38414 0.38429 0.38466 Eigenvalues --- 0.38500 0.38528 0.38555 0.38623 0.38640 Eigenvalues --- 0.38694 0.38876 0.39140 0.39290 0.39400 Eigenvalues --- 0.39562 0.39998 0.40216 0.40631 0.40833 Eigenvalues --- 0.41176 0.41256 0.41309 0.41339 0.41612 Eigenvalues --- 0.43329 0.44741 0.46712 0.47277 0.49134 Eigenvalues --- 0.51405 0.51789 0.54047 0.56293 0.58241 Eigenvalues --- 0.61628 0.68766 0.74468 0.79450 0.84019 Eigenvalues --- 1.16274 2.15616 3.50432 24.157741000.00000 RFO step: Lambda=-4.71712798D-04. Quartic linear search produced a step of 0.57709. Maximum step size ( 0.200) exceeded in Quadratic search. -- Step size scaled by 0.519 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.58336 -0.00059 -0.00036 -0.00022 -0.00058 2.58279 r2 2.53190 -0.00010 0.00023 0.00059 0.00082 2.53271 r3 2.54796 0.00034 0.00000 -0.00064 -0.00064 2.54732 r4 2.56968 0.00063 -0.00010 0.00064 0.00054 2.57022 r5 2.64440 -0.00039 0.00038 0.00013 0.00051 2.64491 r6 2.87009 -0.00080 -0.00307 -0.00022 -0.00329 2.86680 r7 3.72772 0.00014 0.00267 0.00061 0.00328 3.73100 r8 3.57091 -0.00013 -0.00001 0.00138 0.00137 3.57228 r9 3.55323 0.00020 0.00029 0.00046 0.00075 3.55399 r10 3.56098 0.00008 -0.00028 -0.00029 -0.00057 3.56040 r11 3.65848 0.00044 0.00091 0.00062 0.00153 3.66001 r12 3.55650 0.00007 -0.00052 -0.00156 -0.00208 3.55442 r13 3.58592 0.00020 -0.00042 0.00022 -0.00020 3.58572 r14 3.56201 -0.00040 -0.00005 -0.00067 -0.00072 3.56129 r15 2.82545 0.00001 -0.00011 0.00019 0.00008 2.82554 r16 2.01004 -0.00018 -0.00001 -0.00023 -0.00024 2.00980 r17 2.01968 0.00008 0.00000 0.00013 0.00013 2.01981 r18 2.02104 -0.00008 0.00002 -0.00016 -0.00014 2.02090 r19 2.01500 0.00043 -0.00011 0.00028 0.00017 2.01517 r20 2.06607 -0.00057 -0.00075 -0.00017 -0.00092 2.06515 r21 2.05725 -0.00002 0.00006 -0.00007 -0.00001 2.05724 r22 2.05183 0.00026 -0.00001 0.00035 0.00034 2.05217 r23 2.05675 0.00008 -0.00015 -0.00005 -0.00021 2.05654 r24 2.05867 -0.00002 0.00003 -0.00007 -0.00004 2.05863 r25 2.05175 0.00005 0.00022 0.00036 0.00058 2.05233 r26 2.04764 -0.00013 -0.00043 0.00016 -0.00027 2.04737 r27 2.05606 0.00005 -0.00002 0.00025 0.00024 2.05630 r28 2.05572 -0.00014 -0.00001 -0.00074 -0.00075 2.05496 r29 2.05301 -0.00002 0.00027 0.00006 0.00033 2.05335 r30 2.05710 0.00003 0.00022 0.00039 0.00061 2.05770 r31 2.04289 0.00043 -0.00052 -0.00006 -0.00059 2.04231 r32 2.05886 -0.00043 0.00021 -0.00036 -0.00015 2.05871 r33 2.05614 0.00005 0.00018 0.00012 0.00030 2.05644 r34 2.05685 -0.00003 -0.00010 0.00003 -0.00007 2.05679 r35 2.05236 -0.00004 0.00002 -0.00006 -0.00004 2.05232 r36 2.05630 0.00003 0.00006 0.00024 0.00031 2.05661 r37 2.05047 0.00038 -0.00050 0.00064 0.00014 2.05061 r38 2.05722 -0.00015 0.00007 -0.00026 -0.00020 2.05702 r39 2.03883 -0.00001 -0.00013 -0.00020 -0.00032 2.03851 r40 2.03639 0.00016 0.00000 0.00018 0.00019 2.03658 r41 2.04027 -0.00014 0.00014 -0.00003 0.00011 2.04038 a1 2.12290 -0.00230 0.00013 -0.00001 0.00012 2.12302 a2 2.08282 -0.00170 -0.00020 0.00008 -0.00012 2.08269 a3 2.11735 -0.00010 0.00013 -0.00014 -0.00001 2.11735 a4 2.11268 -0.00268 0.00008 -0.00019 -0.00011 2.11257 a5 2.16820 0.00241 0.00062 0.00079 0.00141 2.16961 a6 1.88229 -0.00538 -0.00288 -0.00276 -0.00563 1.87666 a7 1.91321 -0.00176 0.00305 0.00106 0.00412 1.91733 a8 1.99760 -0.00017 0.00140 -0.00541 -0.00401 1.99359 a9 1.89063 0.00065 -0.00240 0.00365 0.00125 1.89189 a10 2.04525 0.00054 0.00203 0.00126 0.00329 2.04854 a11 1.89983 0.00076 -0.00215 0.00376 0.00161 1.90144 a12 1.91490 0.00409 0.00239 0.00707 0.00947 1.92437 a13 1.94897 -0.00175 0.00161 -0.00407 -0.00246 1.94652 a14 2.11498 -0.00122 0.00020 -0.00259 -0.00239 2.11258 a15 2.05550 0.00007 0.00031 -0.00002 0.00028 2.05578 a16 2.11917 0.00012 -0.00008 0.00038 0.00030 2.11947 a17 2.03561 0.00012 -0.00007 0.00050 0.00042 2.03603 a18 2.06527 0.00038 0.00015 -0.00002 0.00012 2.06539 a19 1.85688 0.00240 0.00421 0.00307 0.00728 1.86417 a20 1.89394 0.00012 -0.00178 -0.00221 -0.00398 1.88996 a21 2.01010 -0.00089 -0.00083 -0.00452 -0.00534 2.00475 a22 1.94680 -0.00001 0.00199 0.00551 0.00750 1.95430 a23 1.86809 -0.00028 -0.00114 0.00047 -0.00067 1.86743 a24 1.95761 0.00028 -0.00214 0.00092 -0.00122 1.95639 a25 2.00684 0.00025 0.00322 -0.00162 0.00160 2.00844 a26 1.90988 -0.00003 0.00109 -0.00169 -0.00060 1.90928 a27 1.95404 0.00009 0.00100 0.00132 0.00232 1.95637 a28 1.97213 0.00017 -0.00246 0.00085 -0.00161 1.97052 a29 1.89343 -0.00003 -0.00018 -0.00270 -0.00288 1.89056 a30 2.00684 -0.00007 0.00437 0.00616 0.01053 2.01737 a31 1.93996 -0.00013 -0.00420 -0.00476 -0.00896 1.93100 a32 1.89776 0.00011 -0.00120 -0.00252 -0.00372 1.89405 a33 1.94865 -0.00044 -0.00037 0.00087 0.00050 1.94915 a34 2.00664 0.00044 0.00126 0.00115 0.00242 2.00905 a35 1.97426 -0.00045 -0.00099 -0.00293 -0.00392 1.97034 a36 1.96942 0.00024 0.00254 0.00280 0.00534 1.97476 a37 1.90781 -0.00067 -0.00154 -0.00169 -0.00322 1.90459 a38 1.90193 -0.00009 -0.00014 -0.00048 -0.00061 1.90131 a39 1.89903 0.00007 0.00006 0.00024 0.00030 1.89933 a40 1.90391 0.00002 0.00024 0.00017 0.00041 1.90431 d1 0.00668 0.00374 0.00090 0.00129 0.00219 0.00887 d2 -0.00986 0.00157 -0.00062 -0.00169 -0.00231 -0.01217 d3 0.01967 0.00376 0.00038 0.00189 0.00227 0.02193 d4 3.21504 0.00142 -0.00304 -0.00013 -0.00317 3.21187 d6 4.80839 0.00309 0.01299 0.02737 0.04036 4.84875 d7 2.75098 0.00046 0.01367 0.02362 0.03728 2.78826 d8 0.63256 0.00101 0.01187 0.02476 0.03663 0.66919 d10 2.89216 0.00071 -0.00849 -0.00485 -0.01334 2.87882 d11 0.89833 0.00009 -0.00387 -0.00484 -0.00871 0.88962 d12 5.06047 0.00180 -0.00389 -0.00466 -0.00855 5.05192 d13 3.11808 0.00020 -0.00406 -0.00220 -0.00625 3.11183 d14 3.14371 0.00014 0.00122 -0.00038 0.00084 3.14455 d15 3.15007 -0.00004 -0.00035 0.00200 0.00166 3.15173 d16 3.12308 -0.00007 -0.00029 -0.00240 -0.00269 3.12038 d17 3.11875 -0.00054 -0.00086 -0.00213 -0.00299 3.11576 d18 8.40888 -0.00318 0.00839 -0.00940 -0.00101 8.40787 d19 3.34974 0.00008 0.02335 0.05166 0.07501 3.42475 d20 1.27076 0.00007 0.02685 0.05690 0.08375 1.35450 d21 5.39886 0.00005 0.02346 0.05279 0.07625 5.47511 d22 3.18117 0.00013 0.00070 0.00265 0.00336 3.18452 d23 1.14065 -0.00005 0.00331 0.00104 0.00436 1.14500 d24 5.25294 0.00017 0.00225 0.00185 0.00410 5.25705 d25 3.05011 -0.00009 0.00445 0.01448 0.01894 3.06905 d26 0.97926 0.00007 0.00258 0.01510 0.01769 0.99694 d27 5.13164 -0.00006 0.00353 0.01341 0.01694 5.14858 d28 3.38270 0.00007 -0.02826 -0.08155 -0.10980 3.27290 d29 1.29113 -0.00025 -0.03104 -0.08478 -0.11583 1.17530 d30 5.42634 0.00016 -0.03125 -0.08614 -0.11739 5.30895 d31 2.68797 -0.00001 0.01636 -0.01189 0.00447 2.69244 d32 0.63292 0.00026 0.01728 -0.00975 0.00753 0.64045 d33 4.76877 -0.00072 0.01592 -0.01260 0.00332 4.77209 d34 0.98994 0.00030 -0.00596 -0.00614 -0.01210 0.97785 d35 -1.13829 0.00004 -0.00759 -0.00719 -0.01478 -1.15307 d36 3.06763 0.00018 -0.00828 -0.00855 -0.01684 3.05079 d37 -3.99340 0.00023 0.04753 0.04768 0.09521 -3.89820 d38 0.20936 -0.00026 0.04881 0.04779 0.09660 0.30596 d39 -1.88364 -0.00016 0.04750 0.04643 0.09393 -1.78971 d5 10.35228 -0.00083 0.00906 -0.00777 0.00129 10.35357 d9 6.28319 0.02887 0.00000 0.00000 0.00000 6.28319 Item Value Threshold Converged? Maximum Force 0.005381 0.002500 NO RMS Force 0.001110 0.001667 YES Maximum Displacement 0.117391 0.010000 NO RMS Displacement 0.027704 0.006667 NO Predicted change in Energy=-2.099380D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.366753( 1) 3 3 N 2 1.340255( 2) 1 121.640( 42) 4 4 C 3 1.347982( 3) 2 119.330( 43) 1 0.508( 82) 0 5 5 C 4 1.360103( 4) 3 121.315( 44) 2 -0.697( 83) 0 6 6 C 1 1.399626( 5) 2 121.041( 45) 3 1.257( 84) 0 7 7 C 6 1.517045( 6) 1 124.310( 46) 2 184.027( 85) 0 8 8 Si 7 1.974360( 7) 6 107.525( 47) 1 593.216( 86) 0 9 9 C 8 1.890370( 8) 7 109.855( 48) 6 277.813( 87) 0 10 10 C 8 1.880690( 9) 7 114.224( 49) 6 159.756( 88) 0 11 11 C 8 1.884085( 10) 7 108.397( 50) 6 38.342( 89) 0 12 12 Si 7 1.936793( 11) 6 117.373( 51) 1 360.000( 90) 0 13 13 C 12 1.880918( 12) 7 108.944( 52) 6 164.944( 91) 0 14 14 C 12 1.897480( 13) 7 110.258( 53) 6 50.971( 92) 0 15 15 C 12 1.884554( 14) 7 111.527( 54) 6 289.454( 93) 0 16 16 C 3 1.495209( 15) 2 121.042( 55) 1 178.294( 94) 0 17 17 H 1 1.063538( 16) 2 117.788( 56) 3 180.169( 95) 0 18 18 H 2 1.068837( 17) 1 121.437( 57) 6 180.581( 96) 0 19 19 H 4 1.069415( 18) 3 116.656( 58) 2 178.785( 97) 0 20 20 H 5 1.066380( 19) 4 118.338( 59) 3 178.520( 98) 0 21 21 H 7 1.092833( 20) 6 106.809( 60) 1 481.735( 99) 0 22 22 H 9 1.088644( 21) 8 108.287( 61) 7 196.224(100) 0 23 23 H 9 1.085962( 22) 8 114.864( 62) 7 77.607(101) 0 24 24 H 9 1.088276( 23) 8 111.973( 63) 7 313.701(102) 0 25 25 H 10 1.089379( 24) 8 106.996( 64) 7 182.460(103) 0 26 26 H 10 1.086044( 25) 8 112.093( 65) 7 65.604(104) 0 27 27 H 10 1.083422( 26) 8 115.075( 66) 7 301.207(105) 0 28 28 H 11 1.088145( 27) 8 109.394( 67) 7 175.843(106) 0 29 29 H 11 1.087439( 28) 8 112.092( 68) 7 57.121(107) 0 30 30 H 11 1.086583( 29) 8 112.902( 69) 7 294.992(108) 0 31 31 H 13 1.088890( 30) 12 108.321( 70) 7 187.523(109) 0 32 32 H 13 1.080743( 31) 12 115.587( 71) 7 67.340(110) 0 33 33 H 13 1.089421( 32) 12 110.638( 72) 7 304.180(111) 0 34 34 H 14 1.088223( 33) 12 108.521( 73) 7 154.266(112) 0 35 35 H 14 1.088405( 34) 12 111.678( 74) 7 36.695(113) 0 36 36 H 14 1.086042( 35) 12 115.110( 75) 7 273.421(114) 0 37 37 H 15 1.088309( 36) 12 112.892( 76) 7 56.027(115) 0 38 38 H 15 1.085134( 37) 12 113.145( 77) 7 -66.066(116) 0 39 39 H 15 1.088530( 38) 12 109.125( 78) 7 174.798(117) 0 40 40 H 16 1.078731( 39) 3 108.937( 79) 2 -223.350(118) 0 41 41 H 16 1.077709( 40) 3 108.824( 80) 2 17.530(119) 0 42 42 H 16 1.079723( 41) 3 109.109( 81) 2 -102.543(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.366753 3 7 0 1.141043 0.000000 2.069821 4 6 0 2.319642 0.010426 1.415717 5 6 0 2.373941 0.006808 0.056704 6 6 0 1.198904 -0.026300 -0.721728 7 6 0 1.288892 0.059743 -2.233655 8 14 0 2.360063 -1.478408 -2.853963 9 6 0 4.201939 -1.088038 -2.684845 10 6 0 2.108836 -1.912919 -4.666442 11 6 0 1.911921 -2.977199 -1.803930 12 14 0 -0.372284 0.215945 -3.217149 13 6 0 0.008466 0.763684 -4.975803 14 6 0 -1.428135 1.622143 -2.504256 15 6 0 -1.359680 -1.388417 -3.166005 16 6 0 1.125745 0.038129 3.564466 17 1 0 -0.940887 0.002780 -0.495819 18 1 0 -0.911885 0.010760 1.924214 19 1 0 3.202746 0.030253 2.018529 20 1 0 3.331366 0.039717 -0.411720 21 1 0 1.907681 0.930464 -2.464366 22 1 0 4.759547 -1.804702 -3.285355 23 1 0 4.594329 -1.165706 -1.675235 24 1 0 4.445558 -0.099291 -3.068737 25 1 0 2.714830 -2.795159 -4.869343 26 1 0 2.463579 -1.127796 -5.327677 27 1 0 1.090250 -2.157350 -4.943100 28 1 0 2.438641 -3.852112 -2.179633 29 1 0 0.848536 -3.201166 -1.843630 30 1 0 2.190163 -2.860636 -0.760064 31 1 0 -0.933121 0.977765 -5.479056 32 1 0 0.538502 0.044697 -5.584181 33 1 0 0.580759 1.690676 -4.973858 34 1 0 -2.085202 1.992822 -3.288533 35 1 0 -0.815006 2.461835 -2.182364 36 1 0 -2.068475 1.341846 -1.673061 37 1 0 -1.565148 -1.726939 -2.152298 38 1 0 -0.871924 -2.206213 -3.686408 39 1 0 -2.322310 -1.230280 -3.648948 40 1 0 1.853064 -0.664441 3.940049 41 1 0 0.144865 -0.245192 3.909516 42 1 0 1.359198 1.039180 3.894916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366753 0.000000 3 N 2.363501 1.340255 0.000000 4 C 2.717554 2.320182 1.347982 0.000000 5 C 2.374628 2.711434 2.360662 1.360103 0.000000 6 C 1.399626 2.408280 2.792272 2.413726 1.409881 7 C 2.579540 3.824624 4.306429 3.792465 2.534931 8 Si 3.987567 5.056682 5.283498 4.521994 3.267727 9 C 5.103774 5.937640 5.758451 4.643735 3.472226 10 C 5.466455 6.671274 7.069167 6.382504 5.105266 11 C 3.971564 4.751041 4.946102 4.411154 3.546791 12 Si 3.245808 4.604062 5.503530 5.362103 4.278271 13 C 5.034074 6.388373 7.176821 6.838162 5.611992 14 C 3.307902 4.433467 5.491285 5.657707 4.860412 15 C 3.714838 4.931768 5.966171 6.040394 5.125665 16 C 3.738204 2.469554 1.495209 2.458308 3.723354 17 H 1.063538 2.086732 3.304081 3.779561 3.360564 18 H 2.129377 1.068837 2.058113 3.271289 3.779453 19 H 3.785889 3.268533 2.062563 1.069415 2.129841 20 H 3.356946 3.776578 3.310157 2.089012 1.066380 21 H 3.252401 4.379782 4.691732 4.008894 2.725130 22 H 6.058366 6.895821 6.710323 5.598920 4.487988 23 H 5.027240 5.632088 5.225849 4.013910 3.050331 24 H 5.402776 6.280639 6.110193 4.964060 3.751164 25 H 6.236483 7.353375 7.644719 6.894162 5.677426 26 H 5.977064 7.221949 7.598948 6.840295 5.503356 27 H 5.502458 6.757001 7.337425 6.829731 5.597275 28 H 5.053369 5.776036 5.880509 5.278249 4.460567 29 H 3.790310 4.612379 5.064398 4.806435 4.028551 30 H 3.682085 4.183707 4.158382 3.604690 2.987159 31 H 5.643296 6.977954 7.889469 7.684667 6.521047 32 H 5.610264 6.971906 7.677813 7.223033 5.932104 33 H 5.285351 6.587793 7.265378 6.831810 5.599774 34 H 4.374226 5.476413 6.564446 6.742589 5.917670 35 H 3.389333 4.395577 5.288463 5.364850 4.605428 36 H 2.979643 3.914027 5.109865 5.528905 4.950704 37 H 3.172442 4.220868 5.303968 5.553446 4.837560 38 H 4.383747 5.582300 6.484874 6.413367 5.426232 39 H 4.496836 5.662506 6.797994 6.981253 6.108766 40 H 4.404465 3.239935 2.108603 2.654316 3.975205 41 H 3.919875 2.558662 2.106411 3.318739 4.458301 42 H 4.254137 3.052691 2.111506 2.850827 4.102118 6 7 8 9 10 6 C 0.000000 7 C 1.517045 0.000000 8 Si 2.829016 1.974360 0.000000 9 C 3.741569 3.163356 1.890370 0.000000 10 C 4.466327 3.237616 1.880690 2.998039 0.000000 11 C 3.222943 3.129832 1.884085 3.096631 3.060301 12 Si 2.958790 1.936793 3.235499 4.786151 3.576097 13 C 4.487580 3.107153 3.880617 5.124703 3.416352 14 C 3.577164 3.145879 4.907764 6.251034 5.448107 15 C 3.791597 3.159332 3.733893 5.590470 3.815366 16 C 4.287302 5.800455 6.709668 7.055856 8.515920 17 H 2.151880 2.827585 4.318684 5.694769 5.510428 18 H 3.384938 4.704645 5.979484 6.971512 7.500803 19 H 3.395230 4.663129 5.169850 4.936667 7.047084 20 H 2.155889 2.737069 3.035240 2.682690 4.838391 21 H 2.110581 1.092833 2.481753 3.063753 3.602003 22 H 4.734245 4.077705 2.459693 1.088644 2.990883 23 H 3.706256 3.569239 2.545413 1.085962 3.960217 24 H 4.006812 3.269128 2.509459 1.088276 3.361871 25 H 5.212229 4.138916 2.433404 3.146075 1.089379 26 H 4.901782 3.516122 2.500581 3.163549 1.086044 27 H 4.730028 3.506573 2.537298 3.990709 1.083422 28 H 4.277765 4.077678 2.468880 3.317313 3.170720 29 H 3.385439 3.313542 2.504672 4.051946 3.349060 30 H 3.002919 3.392989 2.514724 3.300626 4.020519 31 H 5.309035 4.038903 4.875342 6.200323 4.274330 32 H 4.907609 3.433561 3.618290 4.807287 2.672163 33 H 4.627172 3.266513 4.207490 5.106249 3.926248 34 H 4.631489 4.029153 5.656736 7.027395 5.894353 35 H 3.518538 3.193598 5.104667 6.166347 5.818760 36 H 3.667781 3.637302 5.381478 6.800451 6.083071 37 H 3.546644 3.368144 3.995169 5.826757 4.455745 38 H 4.222521 3.451692 3.415905 5.291270 3.151415 39 H 4.734673 4.087541 4.755857 6.596632 4.597427 40 H 4.750506 6.241582 6.861354 7.041723 8.700334 41 H 4.754717 6.256224 7.223058 7.788186 8.954639 42 H 4.740711 6.206740 7.272369 7.476596 9.087007 11 12 13 14 15 11 C 0.000000 12 Si 4.172643 0.000000 13 C 5.261000 1.880918 0.000000 14 C 5.727162 1.897480 2.984848 0.000000 15 C 3.883665 1.884554 3.127096 3.083192 0.000000 16 C 6.207250 6.947374 8.643548 6.772060 7.315163 17 H 4.327812 2.788258 4.642252 2.625560 3.039855 18 H 5.549851 5.173671 7.001726 4.740719 5.297976 19 H 5.032116 6.342526 7.724120 6.665940 7.050373 20 H 3.613151 4.649571 5.691805 5.434669 5.624195 21 H 3.963083 2.505087 3.153117 3.407004 4.067574 22 H 3.417359 5.515737 5.659239 7.116234 6.134531 23 H 3.239349 5.380864 5.970463 6.688008 6.141841 24 H 4.037500 4.830425 4.906059 6.146726 5.947445 25 H 3.174044 4.618092 4.472260 6.501566 4.634859 26 H 4.017637 3.781811 3.119150 5.538891 4.399780 27 H 3.346892 3.278787 3.115087 5.155074 3.122736 28 H 1.088145 5.052408 5.918606 6.710053 4.633570 29 H 1.087439 3.879897 5.122134 5.374381 3.148167 30 H 1.086583 4.697739 5.972266 6.019103 4.534024 31 H 6.102668 2.451761 1.088890 3.083779 3.336311 32 H 5.030749 2.541988 1.080743 3.980193 3.391826 33 H 5.797370 2.483778 1.089421 3.184224 4.063798 34 H 6.548447 2.469104 2.956536 1.088223 3.460372 35 H 6.096101 2.512132 3.371220 1.088405 4.011068 36 H 5.874933 2.555176 3.944117 1.086042 3.191490 37 H 3.711404 2.516272 4.080642 3.370311 1.088309 38 H 3.447889 2.517279 3.355282 4.045141 1.085134 39 H 4.938069 2.465890 3.341998 3.200966 1.088530 40 H 6.192384 7.546703 9.215991 7.584445 7.832105 41 H 6.574939 7.160268 8.943452 6.862780 7.323498 42 H 6.993830 7.365949 8.977195 7.004176 7.946203 16 17 18 19 20 16 C 0.000000 17 H 4.556109 0.000000 18 H 2.615934 2.420219 0.000000 19 H 2.589192 4.846896 4.115758 0.000000 20 H 4.546957 4.273241 4.843821 2.433668 0.000000 21 H 6.144469 3.584706 5.296739 4.752254 2.652106 22 H 7.969980 6.598747 7.912057 5.824248 3.701265 23 H 6.398027 5.778841 6.682701 4.124404 2.155131 24 H 7.418856 5.970270 7.324197 5.238476 2.884525 25 H 9.037801 6.349839 8.196259 7.460817 5.318557 26 H 9.067491 6.017928 8.079603 7.473566 5.126673 27 H 8.786357 5.345091 7.474573 7.596876 5.512088 28 H 7.060619 5.395984 6.556628 5.768984 4.366785 29 H 6.310101 3.909464 5.254731 5.558834 4.326446 30 H 5.313885 4.251171 5.007291 4.135594 3.136198 31 H 9.322399 5.077727 7.466187 8.614926 6.689071 32 H 9.167477 5.299225 7.647272 8.056029 5.878305 33 H 8.713833 5.021677 7.254895 7.650183 5.577150 34 H 7.816303 3.615103 5.698944 7.744609 6.436604 35 H 6.531992 2.984499 4.783423 6.300986 5.118031 36 H 6.271714 2.109609 4.006229 6.567639 5.696034 37 H 6.560316 2.474985 4.479319 6.573913 5.488764 38 H 7.848753 3.881272 6.032881 7.358738 5.782338 39 H 8.095139 3.656637 5.881293 8.014704 6.637513 40 H 1.078731 5.284720 3.487754 2.448772 4.649635 41 H 1.077709 4.543933 2.263550 3.605876 5.376620 42 H 1.079723 5.063898 3.177913 2.817345 4.841021 21 22 23 24 25 21 H 0.000000 22 H 4.035876 0.000000 23 H 3.497818 1.740143 0.000000 24 H 2.804725 1.747552 1.761029 0.000000 25 H 4.507291 2.769637 4.048452 3.674957 0.000000 26 H 3.569875 3.146546 4.228696 3.176299 1.747369 27 H 4.043131 4.041809 4.892941 4.359695 1.746855 28 H 4.820376 3.286505 3.481118 4.347631 2.903097 29 H 4.310158 4.395985 4.266428 4.905210 3.578105 30 H 4.166159 3.754175 3.080639 4.247565 4.143156 31 H 4.142553 6.705290 7.043879 5.991651 5.283395 32 H 3.520295 5.149961 5.761481 4.649009 3.648586 33 H 2.938740 5.703593 5.928624 4.665849 4.968693 34 H 4.213190 7.827630 7.562748 6.861201 6.961612 35 H 3.136503 7.106024 6.532774 5.917649 6.878634 36 H 4.074950 7.689092 7.119043 6.815968 7.085975 37 H 4.384029 6.425856 6.203363 6.294258 5.180892 38 H 4.365585 5.659993 5.916704 5.752935 3.822433 39 H 4.895392 7.114412 7.193024 6.886205 5.413962 40 H 6.600245 7.871105 6.268749 7.494231 9.104284 41 H 6.716850 8.688702 7.199619 8.198370 9.496074 42 H 6.383817 8.438384 6.808390 7.701571 9.661891 26 27 28 29 30 26 H 0.000000 27 H 1.758953 0.000000 28 H 4.163256 3.511002 0.000000 29 H 4.364151 3.279435 1.750732 0.000000 30 H 4.892912 4.382034 1.749270 1.757850 0.000000 31 H 3.999235 3.769645 6.751495 5.818427 6.837918 32 H 2.268580 2.358903 5.512404 4.962204 5.868650 33 H 3.407930 3.881731 6.479346 5.813790 6.407862 34 H 5.881138 5.481334 7.473826 6.137758 6.944635 35 H 5.790300 5.708637 7.102969 5.911996 6.275562 36 H 6.324150 5.737166 6.895500 5.401574 6.052307 37 H 5.164557 3.876205 4.532928 2.845082 4.162444 38 H 3.870701 2.330620 3.992392 2.710304 4.285807 39 H 5.072806 3.765614 5.630235 4.147027 5.600547 40 H 9.299364 9.039967 6.924930 6.394919 5.198843 41 H 9.564579 9.105983 7.439692 6.506276 5.729639 42 H 9.537907 9.402163 7.873378 7.153476 6.129266 31 32 33 34 35 31 H 0.000000 32 H 1.745664 0.000000 33 H 1.747942 1.755998 0.000000 34 H 2.675074 3.993622 3.168432 0.000000 35 H 3.617263 4.387130 3.214854 1.748422 0.000000 36 H 3.988381 4.876042 4.246809 1.741781 1.756402 37 H 4.333843 4.397938 4.924044 3.924042 4.255519 38 H 3.654456 3.264574 4.353569 4.388878 4.904699 39 H 3.186628 3.681703 4.326104 3.251847 4.249064 40 H 9.958876 9.640638 9.307152 8.650051 7.374018 41 H 9.529059 9.506276 9.102304 7.860904 6.735010 42 H 9.650381 9.566390 8.926677 8.023419 6.609421 36 37 38 39 40 36 H 0.000000 37 H 3.146497 0.000000 38 H 4.251356 1.750360 0.000000 39 H 3.253367 1.749265 1.748562 0.000000 40 H 7.135170 7.066099 8.244117 8.680253 0.000000 41 H 6.211500 6.470340 7.910597 8.011725 1.759160 42 H 6.545450 7.264434 8.543241 8.695621 1.774335 41 42 41 H 0.000000 42 H 1.767606 0.000000 Interatomic angles: C1-C2-N3=121.6398 C2-N3-C4=119.3296 N3-C4-C5=121.3151 C2-C1-C6=121.0414 C1-C6-C7=124.3095 C6-C7-Si8=107.5248 C7-Si8-C9=109.8547 C7-Si8-C10=114.2241 C9-Si8-C10=105.3125 C7-Si8-C11=108.397 C9-Si8-C11=110.2532 C10-Si8-C11=108.756 C6-C7-Si12=117.3729 Si8-C7-Si12=111.6309 C7-Si12-C13=108.9445 C7-Si12-C14=110.2582 C13-Si12-C14=104.3659 C7-Si12-C15=111.5271 C13-Si12-C15=112.2932 C14-Si12-C15=109.2179 C2-N3-C16=121.0422 C4-N3-C16=119.5914 C2-C1-H17=117.7877 C6-C1-H17=121.1617 C1-C2-H18=121.4368 N3-C2-H18=116.9201 N3-C4-H19=116.6562 C5-C4-H19=122.0266 C4-C5-H20=118.3382 C6-C7-H21=106.8088 Si8-C7-H21=104.3116 Si12-C7-H21=108.3118 Si8-C9-H22=108.2867 Si8-C9-H23=114.8638 H22-C9-H23=106.3004 Si8-C9-H24=111.9733 H22-C9-H24=106.7897 H23-C9-H24=108.1825 Si8-C10-H25=106.9956 Si8-C10-H26=112.0929 H25-C10-H26=106.8795 Si8-C10-H27=115.0752 H25-C10-H27=107.0204 H26-C10-H27=108.3437 Si8-C11-H28=109.3936 Si8-C11-H29=112.0916 H28-C11-H29=107.1661 Si8-C11-H30=112.9024 H28-C11-H30=107.0974 H29-C11-H30=107.913 Si12-C13-H31=108.3208 Si12-C13-H32=115.5869 H31-C13-H32=107.1407 Si12-C13-H33=110.6379 H31-C13-H33=106.7256 H32-C13-H33=108.0261 Si12-C14-H34=108.5208 Si12-C14-H35=111.6781 H34-C14-H35=106.8872 Si12-C14-H36=115.1103 H34-C14-H36=106.4684 H35-C14-H36=107.7527 Si12-C15-H37=112.8924 Si12-C15-H38=113.1454 H37-C15-H38=107.286 Si12-C15-H39=109.1247 H37-C15-H39=106.9467 H38-C15-H39=107.1105 N3-C16-H40=108.9373 N3-C16-H41=108.8237 H40-C16-H41=109.3273 N3-C16-H42=109.109 H40-C16-H42=110.5791 H41-C16-H42=110.0316 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.522133 -1.140078 0.304338 2 6 0 -2.877737 -1.154805 0.477933 3 7 0 -3.655242 -0.161007 0.026121 4 6 0 -3.090393 0.875377 -0.624963 5 6 0 -1.745896 0.939408 -0.820173 6 6 0 -0.887733 -0.067544 -0.332968 7 6 0 0.596387 -0.013518 -0.642637 8 14 0 1.299964 1.670427 0.110628 9 6 0 0.961293 3.097931 -1.081443 10 6 0 3.161522 1.677734 0.378101 11 6 0 0.449390 1.984167 1.762253 12 14 0 1.671963 -1.535626 -0.115864 13 6 0 3.331263 -1.445052 -0.996984 14 6 0 0.889514 -3.143881 -0.749678 15 6 0 1.861247 -1.633772 1.756589 16 6 0 -5.140674 -0.208812 0.189997 17 1 0 -0.964546 -1.961787 0.685133 18 1 0 -3.367723 -1.966235 0.971802 19 1 0 -3.752445 1.634388 -0.984460 20 1 0 -1.352064 1.768914 -1.362373 21 1 0 0.689133 0.114695 -1.723952 22 1 0 1.593947 3.937238 -0.797794 23 1 0 -0.059391 3.468636 -1.071627 24 1 0 1.219777 2.841979 -2.107123 25 1 0 3.414021 2.634579 0.833555 26 1 0 3.708936 1.619886 -0.558106 27 1 0 3.533488 0.903959 1.038948 28 1 0 0.878071 2.869791 2.226969 29 1 0 0.587301 1.158716 2.456612 30 1 0 -0.617909 2.161236 1.661339 31 1 0 3.873800 -2.368567 -0.800885 32 1 0 3.973906 -0.628742 -0.699235 33 1 0 3.190532 -1.387120 -2.075722 34 1 0 1.674136 -3.889728 -0.860627 35 1 0 0.437862 -3.011718 -1.731089 36 1 0 0.139902 -3.580456 -0.096248 37 1 0 0.906249 -1.662765 2.277699 38 1 0 2.430111 -0.808158 2.171644 39 1 0 2.391067 -2.549159 2.013984 40 1 0 -5.489574 0.762161 0.504863 41 1 0 -5.383858 -0.937556 0.945808 42 1 0 -5.591299 -0.487280 -0.750850 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5698206 0.3068225 0.2340319 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1426.8083196367 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.66402974 A.U. after 12 cycles Convg = 0.3330D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000633196 -0.010819624 -0.000552403 2 6 -0.000101002 -0.000127801 0.000070665 3 7 0.000722184 0.000315322 -0.000048831 4 6 -0.000054586 -0.000049007 0.000023491 5 6 -0.000150852 0.000268866 -0.000161777 6 6 0.002452134 0.019427877 0.001297409 7 6 -0.000761741 -0.018374861 -0.001853125 8 14 -0.000103031 -0.000372974 0.000587568 9 6 0.000103956 -0.000085083 0.000260027 10 6 0.000110628 0.000185140 0.000018497 11 6 -0.000211295 0.000049045 -0.000016332 12 14 0.000796003 0.009091001 0.000922453 13 6 -0.000415578 0.000493870 -0.000166519 14 6 -0.000419479 -0.000278783 0.000055179 15 6 -0.000015360 0.000151278 0.000655856 16 6 -0.000480598 -0.000204619 0.000009788 17 1 -0.000050069 0.000076910 -0.000137890 18 1 -0.000048093 0.000011689 0.000092654 19 1 -0.000035418 0.000056787 -0.000092894 20 1 0.000248247 0.000258179 -0.000315913 21 1 -0.001097932 0.000398893 -0.000315455 22 1 0.000104102 0.000149327 -0.000040065 23 1 -0.000416354 -0.000017873 0.000401088 24 1 0.000037430 0.000119922 0.000040430 25 1 -0.000018487 -0.000020880 0.000065460 26 1 -0.000088707 -0.000096356 -0.000136728 27 1 -0.000091975 0.000128713 0.000011282 28 1 -0.000012532 -0.000007319 -0.000047174 29 1 0.000117265 -0.000018560 0.000013535 30 1 0.000008537 -0.000104897 0.000021181 31 1 0.000040976 0.000068178 -0.000089198 32 1 0.000284343 -0.000279811 -0.000030178 33 1 -0.000006095 -0.000353090 -0.000048907 34 1 -0.000037348 0.000026895 0.000001572 35 1 0.000127833 -0.000062648 -0.000051747 36 1 -0.000231159 0.000046443 -0.000157135 37 1 -0.000030631 0.000102542 0.000007680 38 1 0.000269370 -0.000213139 -0.000156105 39 1 0.000127634 0.000046757 -0.000132100 40 1 0.000055685 0.000070818 -0.000033500 41 1 -0.000164034 0.000070593 0.000073763 42 1 0.000069222 -0.000127719 -0.000045602 ------------------------------------------------------------------- Cartesian Forces: Max 0.019427877 RMS 0.002723305 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000428( 1) 3 N 2 -0.000132( 2) 1 -0.001740( 42) 4 C 3 0.000276( 3) 2 -0.001478( 43) 1 0.002769( 82) 0 5 C 4 0.000480( 4) 3 -0.000133( 44) 2 0.001124( 83) 0 6 C 1 -0.000235( 5) 2 -0.001815( 45) 3 0.002887( 84) 0 7 C 6 -0.000454( 6) 1 0.000821( 46) 2 0.001194( 85) 0 8 Si 7 -0.000549( 7) 6 -0.004448( 47) 1 0.000857( 86) 0 9 C 8 -0.000073( 8) 7 -0.002189( 48) 6 0.002926( 87) 0 10 C 8 0.000006( 9) 7 -0.000659( 49) 6 -0.000062( 88) 0 11 C 8 0.000072( 10) 7 0.000208( 50) 6 0.000456( 89) 0 12 Si 7 -0.000120( 11) 6 0.000177( 51) 1 0.026545( 90) 0 13 C 12 0.000273( 12) 7 0.000085( 52) 6 0.000977( 91) 0 14 C 12 0.000056( 13) 7 0.001912( 53) 6 -0.000877( 92) 0 15 C 12 -0.000248( 14) 7 -0.001449( 54) 6 0.000666( 93) 0 16 C 3 0.000005( 15) 2 -0.001277( 55) 1 0.000276( 94) 0 17 H 1 0.000109( 16) 2 0.000198( 56) 3 0.000136( 95) 0 18 H 2 0.000089( 17) 1 0.000109( 57) 6 -0.000019( 96) 0 19 H 4 -0.000081( 18) 3 0.000115( 58) 2 -0.000105( 97) 0 20 H 5 0.000370( 19) 4 0.000342( 59) 3 -0.000444( 98) 0 21 H 7 -0.000237( 20) 6 0.000735( 60) 1 -0.002238( 99) 0 22 H 9 -0.000023( 21) 8 0.000294( 61) 7 0.000229( 100) 0 23 H 9 0.000224( 22) 8 -0.001058( 62) 7 -0.000256( 101) 0 24 H 9 0.000103( 23) 8 0.000058( 63) 7 0.000148( 102) 0 25 H 10 -0.000006( 24) 8 -0.000117( 64) 7 0.000084( 103) 0 26 H 10 -0.000015( 25) 8 0.000380( 65) 7 -0.000068( 104) 0 27 H 10 0.000055( 26) 8 -0.000116( 66) 7 0.000255( 105) 0 28 H 11 0.000016( 27) 8 -0.000050( 67) 7 -0.000077( 106) 0 29 H 11 -0.000111( 28) 8 0.000080( 68) 7 0.000036( 107) 0 30 H 11 0.000011( 29) 8 0.000198( 69) 7 -0.000087( 108) 0 31 H 13 0.000019( 30) 12 0.000229( 70) 7 0.000077( 109) 0 32 H 13 0.000343( 31) 12 -0.000325( 71) 7 -0.000242( 110) 0 33 H 13 -0.000304( 32) 12 0.000107( 72) 7 0.000345( 111) 0 34 H 14 0.000031( 33) 12 0.000069( 73) 7 0.000017( 112) 0 35 H 14 0.000008( 34) 12 -0.000310( 74) 7 0.000023( 113) 0 36 H 14 0.000004( 35) 12 0.000232( 75) 7 -0.000483( 114) 0 37 H 15 -0.000019( 36) 12 -0.000142( 76) 7 0.000151( 115) 0 38 H 15 0.000357( 37) 12 -0.000232( 77) 7 0.000092( 116) 0 39 H 15 -0.000047( 38) 12 -0.000206( 78) 7 0.000299( 117) 0 40 H 16 -0.000020( 39) 3 -0.000055( 79) 2 0.000173( 118) 0 41 H 16 0.000154( 40) 3 0.000059( 80) 2 -0.000217( 119) 0 42 H 16 -0.000117( 41) 3 -0.000024( 81) 2 -0.000186( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.026545158 RMS 0.002561562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 11 out of a maximum of 130 on scan point 20 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 9 10 11 Trust test= 9.72D-01 RLast= 3.03D-01 DXMaxT set to 2.83D-01 Eigenvalues --- 0.00051 0.00077 0.00324 0.00363 0.00580 Eigenvalues --- 0.00767 0.01679 0.03609 0.03864 0.04200 Eigenvalues --- 0.05276 0.06298 0.07815 0.07985 0.08082 Eigenvalues --- 0.08216 0.08310 0.08372 0.08404 0.08942 Eigenvalues --- 0.09046 0.09285 0.09500 0.09686 0.10011 Eigenvalues --- 0.10684 0.11807 0.13120 0.13826 0.16156 Eigenvalues --- 0.17212 0.17803 0.18320 0.18518 0.18755 Eigenvalues --- 0.18959 0.19589 0.19900 0.20034 0.20177 Eigenvalues --- 0.20683 0.21798 0.22046 0.22759 0.23275 Eigenvalues --- 0.23627 0.24510 0.27123 0.28435 0.29506 Eigenvalues --- 0.30039 0.30191 0.30373 0.30750 0.31204 Eigenvalues --- 0.31727 0.31764 0.32015 0.32510 0.32709 Eigenvalues --- 0.33151 0.33344 0.33395 0.33727 0.33932 Eigenvalues --- 0.34162 0.34263 0.34732 0.35117 0.35186 Eigenvalues --- 0.35676 0.36404 0.36622 0.37443 0.37624 Eigenvalues --- 0.38187 0.38398 0.38414 0.38429 0.38466 Eigenvalues --- 0.38500 0.38528 0.38554 0.38623 0.38640 Eigenvalues --- 0.38694 0.38876 0.39140 0.39290 0.39400 Eigenvalues --- 0.39562 0.39998 0.40216 0.40631 0.40833 Eigenvalues --- 0.41176 0.41256 0.41309 0.41338 0.41612 Eigenvalues --- 0.43324 0.44741 0.46712 0.47277 0.49134 Eigenvalues --- 0.51406 0.51789 0.54047 0.56293 0.58243 Eigenvalues --- 0.61628 0.68767 0.74469 0.79447 0.84020 Eigenvalues --- 1.16273 2.15614 3.50432 24.157741000.00000 RFO step: Lambda=-1.76020631D-04. Quartic linear search produced a step of 0.79351. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.58279 -0.00043 -0.00046 -0.00012 -0.00058 2.58221 r2 2.53271 -0.00013 0.00065 0.00048 0.00112 2.53384 r3 2.54732 0.00028 -0.00051 -0.00030 -0.00080 2.54651 r4 2.57022 0.00048 0.00043 0.00048 0.00091 2.57113 r5 2.64491 -0.00024 0.00041 -0.00015 0.00025 2.64516 r6 2.86680 -0.00045 -0.00261 0.00131 -0.00130 2.86550 r7 3.73100 -0.00055 0.00260 -0.00277 -0.00017 3.73083 r8 3.57228 -0.00007 0.00108 0.00150 0.00258 3.57486 r9 3.55399 0.00001 0.00060 -0.00079 -0.00019 3.55380 r10 3.56040 0.00007 -0.00045 0.00014 -0.00031 3.56010 r11 3.66001 -0.00012 0.00121 -0.00281 -0.00159 3.65841 r12 3.55442 0.00027 -0.00165 0.00315 0.00150 3.55592 r13 3.58572 0.00006 -0.00016 -0.00083 -0.00099 3.58473 r14 3.56129 -0.00025 -0.00057 0.00011 -0.00047 3.56082 r15 2.82554 0.00000 0.00007 0.00022 0.00028 2.82582 r16 2.00980 0.00011 -0.00019 0.00026 0.00007 2.00986 r17 2.01981 0.00009 0.00010 0.00015 0.00026 2.02006 r18 2.02090 -0.00008 -0.00011 -0.00016 -0.00027 2.02064 r19 2.01517 0.00037 0.00013 0.00059 0.00072 2.01589 r20 2.06515 -0.00024 -0.00073 -0.00032 -0.00105 2.06411 r21 2.05724 -0.00002 -0.00001 -0.00034 -0.00035 2.05688 r22 2.05217 0.00022 0.00027 0.00048 0.00074 2.05292 r23 2.05654 0.00010 -0.00016 0.00020 0.00004 2.05658 r24 2.05863 -0.00001 -0.00003 0.00000 -0.00003 2.05860 r25 2.05233 -0.00002 0.00046 -0.00024 0.00022 2.05255 r26 2.04737 0.00005 -0.00021 0.00048 0.00027 2.04764 r27 2.05630 0.00002 0.00019 0.00019 0.00038 2.05668 r28 2.05496 -0.00011 -0.00060 -0.00080 -0.00140 2.05356 r29 2.05335 0.00001 0.00026 0.00026 0.00052 2.05386 r30 2.05770 0.00002 0.00048 -0.00069 -0.00021 2.05750 r31 2.04231 0.00034 -0.00047 0.00185 0.00138 2.04369 r32 2.05871 -0.00030 -0.00012 -0.00097 -0.00109 2.05762 r33 2.05644 0.00003 0.00024 0.00008 0.00032 2.05676 r34 2.05679 0.00001 -0.00005 0.00019 0.00014 2.05692 r35 2.05232 0.00000 -0.00003 -0.00015 -0.00018 2.05214 r36 2.05661 -0.00002 0.00024 0.00006 0.00030 2.05691 r37 2.05061 0.00036 0.00011 0.00056 0.00067 2.05128 r38 2.05702 -0.00005 -0.00016 -0.00014 -0.00030 2.05672 r39 2.03851 -0.00002 -0.00026 -0.00030 -0.00056 2.03794 r40 2.03658 0.00015 0.00015 0.00020 0.00035 2.03692 r41 2.04038 -0.00012 0.00009 0.00007 0.00016 2.04054 a1 2.12302 -0.00174 0.00009 -0.00017 -0.00008 2.12294 a2 2.08269 -0.00148 -0.00010 0.00035 0.00025 2.08295 a3 2.11735 -0.00013 0.00000 -0.00022 -0.00023 2.11712 a4 2.11257 -0.00182 -0.00009 -0.00048 -0.00057 2.11200 a5 2.16961 0.00082 0.00112 -0.00007 0.00105 2.17066 a6 1.87666 -0.00445 -0.00447 -0.00688 -0.01135 1.86531 a7 1.91733 -0.00219 0.00327 -0.00198 0.00129 1.91862 a8 1.99359 -0.00066 -0.00318 -0.00380 -0.00698 1.98660 a9 1.89189 0.00021 0.00100 0.00110 0.00210 1.89398 a10 2.04854 0.00018 0.00261 0.00057 0.00319 2.05173 a11 1.90144 0.00009 0.00128 -0.00604 -0.00476 1.89668 a12 1.92437 0.00191 0.00751 0.00643 0.01394 1.93831 a13 1.94652 -0.00145 -0.00195 -0.00276 -0.00471 1.94181 a14 2.11258 -0.00128 -0.00190 -0.00279 -0.00468 2.10790 a15 2.05578 0.00020 0.00022 0.00077 0.00099 2.05678 a16 2.11947 0.00011 0.00024 0.00046 0.00070 2.12017 a17 2.03603 0.00011 0.00034 0.00043 0.00076 2.03680 a18 2.06539 0.00034 0.00010 0.00073 0.00083 2.06622 a19 1.86417 0.00073 0.00578 0.00015 0.00593 1.87009 a20 1.88996 0.00029 -0.00316 0.00435 0.00119 1.89115 a21 2.00475 -0.00106 -0.00424 -0.01091 -0.01515 1.98960 a22 1.95430 0.00006 0.00595 0.00467 0.01062 1.96493 a23 1.86743 -0.00012 -0.00053 0.00229 0.00176 1.86919 a24 1.95639 0.00038 -0.00097 0.00319 0.00223 1.95862 a25 2.00844 -0.00012 0.00127 -0.00442 -0.00315 2.00529 a26 1.90928 -0.00005 -0.00047 -0.00221 -0.00268 1.90660 a27 1.95637 0.00008 0.00184 0.00372 0.00556 1.96193 a28 1.97052 0.00020 -0.00128 -0.00065 -0.00193 1.96859 a29 1.89056 0.00023 -0.00229 0.00841 0.00613 1.89668 a30 2.01737 -0.00033 0.00836 -0.01093 -0.00257 2.01480 a31 1.93100 0.00011 -0.00711 0.00348 -0.00363 1.92737 a32 1.89405 0.00007 -0.00295 -0.00126 -0.00421 1.88983 a33 1.94915 -0.00031 0.00040 0.00061 0.00101 1.95016 a34 2.00905 0.00023 0.00192 0.00033 0.00225 2.01130 a35 1.97034 -0.00014 -0.00311 -0.00025 -0.00336 1.96698 a36 1.97476 -0.00023 0.00423 -0.00228 0.00195 1.97671 a37 1.90459 -0.00021 -0.00256 0.00178 -0.00077 1.90381 a38 1.90131 -0.00006 -0.00048 -0.00045 -0.00094 1.90038 a39 1.89933 0.00006 0.00024 0.00026 0.00049 1.89982 a40 1.90431 -0.00002 0.00032 0.00012 0.00044 1.90476 d1 0.00887 0.00277 0.00174 0.00226 0.00400 0.01287 d2 -0.01217 0.00112 -0.00183 -0.00203 -0.00386 -0.01603 d3 0.02193 0.00289 0.00180 0.00091 0.00271 0.02464 d4 3.21187 0.00119 -0.00252 0.00153 -0.00099 3.21089 d6 4.84875 0.00293 0.03203 0.01621 0.04824 4.89698 d7 2.78826 -0.00006 0.02958 0.00720 0.03678 2.82505 d8 0.66919 0.00046 0.02907 0.00775 0.03682 0.70601 d10 2.87882 0.00098 -0.01058 -0.00242 -0.01300 2.86582 d11 0.88962 -0.00088 -0.00691 -0.01349 -0.02040 0.86922 d12 5.05192 0.00067 -0.00679 -0.00814 -0.01492 5.03700 d13 3.11183 0.00028 -0.00496 -0.00328 -0.00824 3.10359 d14 3.14455 0.00014 0.00067 0.00082 0.00149 3.14603 d15 3.15173 -0.00002 0.00131 0.00148 0.00279 3.15452 d16 3.12038 -0.00011 -0.00214 -0.00304 -0.00518 3.11521 d17 3.11576 -0.00044 -0.00237 -0.00236 -0.00473 3.11103 d18 8.40787 -0.00224 -0.00080 0.00446 0.00365 8.41152 d19 3.42475 0.00023 0.05952 0.02481 0.08433 3.50908 d20 1.35450 -0.00026 0.06646 0.02574 0.09219 1.44670 d21 5.47511 0.00015 0.06051 0.02941 0.08992 5.56502 d22 3.18452 0.00008 0.00266 0.00340 0.00606 3.19058 d23 1.14500 -0.00007 0.00346 -0.00057 0.00289 1.14789 d24 5.25705 0.00026 0.00325 0.00261 0.00587 5.26291 d25 3.06905 -0.00008 0.01503 -0.00225 0.01277 3.08182 d26 0.99694 0.00004 0.01403 -0.00260 0.01143 1.00837 d27 5.14858 -0.00009 0.01345 -0.00542 0.00802 5.15660 d28 3.27290 0.00008 -0.08713 0.02887 -0.05826 3.21464 d29 1.17530 -0.00024 -0.09191 0.02848 -0.06343 1.11188 d30 5.30895 0.00035 -0.09315 0.03834 -0.05481 5.25414 d31 2.69244 0.00002 0.00355 0.00128 0.00483 2.69727 d32 0.64045 0.00002 0.00597 0.00137 0.00735 0.64780 d33 4.77209 -0.00048 0.00264 -0.00004 0.00260 4.77469 d34 0.97785 0.00015 -0.00960 0.02863 0.01903 0.99687 d35 -1.15307 0.00009 -0.01173 0.02992 0.01820 -1.13487 d36 3.05079 0.00030 -0.01336 0.03003 0.01667 3.06746 d37 -3.89820 0.00017 0.07555 0.09246 0.16800 -3.73019 d38 0.30596 -0.00022 0.07665 0.09355 0.17021 0.47617 d39 -1.78971 -0.00019 0.07453 0.09128 0.16581 -1.62390 d5 10.35357 0.00086 0.00102 0.01108 0.01210 10.36568 d9 6.28319 0.02655 0.00000 0.00000 0.00000 6.28319 Item Value Threshold Converged? Maximum Force 0.004448 0.002500 NO RMS Force 0.000834 0.001667 YES Maximum Displacement 0.170207 0.010000 NO RMS Displacement 0.032595 0.006667 NO Predicted change in Energy=-1.372903D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.366448( 1) 3 3 N 2 1.340850( 2) 1 121.635( 42) 4 4 C 3 1.347556( 3) 2 119.344( 43) 1 0.737( 82) 0 5 5 C 4 1.360582( 4) 3 121.302( 44) 2 -0.918( 83) 0 6 6 C 1 1.399761( 5) 2 121.009( 45) 3 1.412( 84) 0 7 7 C 6 1.516355( 6) 1 124.370( 46) 2 183.970( 85) 0 8 8 Si 7 1.974272( 7) 6 106.874( 47) 1 593.910( 86) 0 9 9 C 8 1.891737( 8) 7 109.929( 48) 6 280.577( 87) 0 10 10 C 8 1.880589( 9) 7 113.824( 49) 6 161.863( 88) 0 11 11 C 8 1.883921( 10) 7 108.517( 50) 6 40.451( 89) 0 12 12 Si 7 1.935949( 11) 6 117.555( 51) 1 360.000( 90) 0 13 13 C 12 1.881711( 12) 7 108.672( 52) 6 164.199( 91) 0 14 14 C 12 1.896958( 13) 7 111.057( 53) 6 49.802( 92) 0 15 15 C 12 1.884307( 14) 7 111.257( 54) 6 288.599( 93) 0 16 16 C 3 1.495358( 15) 2 120.774( 55) 1 177.822( 94) 0 17 17 H 1 1.063574( 16) 2 117.845( 56) 3 180.254( 95) 0 18 18 H 2 1.068972( 17) 1 121.477( 57) 6 180.741( 96) 0 19 19 H 4 1.069274( 18) 3 116.700( 58) 2 178.488( 97) 0 20 20 H 5 1.066763( 19) 4 118.386( 59) 3 178.249( 98) 0 21 21 H 7 1.092277( 20) 6 107.149( 60) 1 481.945( 99) 0 22 22 H 9 1.088456( 21) 8 108.355( 61) 7 201.055(100) 0 23 23 H 9 1.086356( 22) 8 113.996( 62) 7 82.890(101) 0 24 24 H 9 1.088294( 23) 8 112.582( 63) 7 318.852(102) 0 25 25 H 10 1.089362( 24) 8 107.096( 64) 7 182.807(103) 0 26 26 H 10 1.086161( 25) 8 112.220( 65) 7 65.769(104) 0 27 27 H 10 1.083563( 26) 8 114.895( 66) 7 301.543(105) 0 28 28 H 11 1.088346( 27) 8 109.240( 67) 7 176.575(106) 0 29 29 H 11 1.086699( 28) 8 112.410( 68) 7 57.776(107) 0 30 30 H 11 1.086858( 29) 8 112.792( 69) 7 295.452(108) 0 31 31 H 13 1.088780( 30) 12 108.672( 70) 7 184.185(109) 0 32 32 H 13 1.081476( 31) 12 115.439( 71) 7 63.706(110) 0 33 33 H 13 1.088845( 32) 12 110.430( 72) 7 301.040(111) 0 34 34 H 14 1.088390( 33) 12 108.280( 73) 7 154.542(112) 0 35 35 H 14 1.088477( 34) 12 111.736( 74) 7 37.116(113) 0 36 36 H 14 1.085946( 35) 12 115.239( 75) 7 273.570(114) 0 37 37 H 15 1.088469( 36) 12 112.700( 76) 7 57.117(115) 0 38 38 H 15 1.085488( 37) 12 113.257( 77) 7 -65.023(116) 0 39 39 H 15 1.088370( 38) 12 109.080( 78) 7 175.753(117) 0 40 40 H 16 1.078433( 39) 3 108.884( 79) 2 -213.724(118) 0 41 41 H 16 1.077893( 40) 3 108.852( 80) 2 27.282(119) 0 42 42 H 16 1.079806( 41) 3 109.134( 81) 2 -93.042(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.366448 3 7 0 1.141604 0.000000 2.069740 4 6 0 2.319919 0.015116 1.416095 5 6 0 2.374231 0.011743 0.056601 6 6 0 1.199353 -0.029560 -0.721116 7 6 0 1.291901 0.054844 -2.232289 8 14 0 2.343708 -1.505324 -2.830057 9 6 0 4.188724 -1.175904 -2.573023 10 6 0 2.138319 -1.905405 -4.656081 11 6 0 1.821182 -3.003728 -1.814718 12 14 0 -0.363458 0.213947 -3.223436 13 6 0 0.034089 0.781267 -4.972990 14 6 0 -1.453240 1.594562 -2.512995 15 6 0 -1.336321 -1.399485 -3.192000 16 6 0 1.119605 0.048819 3.564139 17 1 0 -0.940421 0.004177 -0.496771 18 1 0 -0.911610 0.010679 1.924617 19 1 0 3.203128 0.039686 2.018328 20 1 0 3.331278 0.052893 -0.412815 21 1 0 1.915106 0.920104 -2.468957 22 1 0 4.750031 -1.842336 -3.225357 23 1 0 4.536172 -1.373130 -1.562799 24 1 0 4.473512 -0.160711 -2.842581 25 1 0 2.719975 -2.804913 -4.854246 26 1 0 2.537766 -1.123423 -5.295371 27 1 0 1.120617 -2.110529 -4.966428 28 1 0 2.350133 -3.883717 -2.175728 29 1 0 0.757953 -3.211572 -1.899919 30 1 0 2.058623 -2.900613 -0.759138 31 1 0 -0.900396 0.942554 -5.507935 32 1 0 0.625626 0.093153 -5.561355 33 1 0 0.554894 1.737281 -4.953430 34 1 0 -2.105914 1.956169 -3.305367 35 1 0 -0.860685 2.444510 -2.179456 36 1 0 -2.100520 1.297926 -1.693047 37 1 0 -1.557903 -1.736746 -2.181099 38 1 0 -0.831937 -2.214129 -3.702135 39 1 0 -2.290821 -1.249216 -3.692898 40 1 0 1.951597 -0.522392 3.944304 41 1 0 0.198844 -0.389423 3.913417 42 1 0 1.188829 1.077297 3.885732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366448 0.000000 3 N 2.363701 1.340850 0.000000 4 C 2.718010 2.320499 1.347556 0.000000 5 C 2.374935 2.711606 2.360558 1.360582 0.000000 6 C 1.399761 2.407747 2.791610 2.413573 1.409571 7 C 2.579754 3.823993 4.305003 3.790660 2.532256 8 Si 3.970918 5.036826 5.264890 4.510223 3.261169 9 C 5.054562 5.869206 5.676525 4.563334 3.408491 10 C 5.466449 6.668870 7.061209 6.371240 5.093180 11 C 3.953769 4.739083 4.957139 4.449754 3.591764 12 Si 3.250910 4.609220 5.507149 5.363328 4.277204 13 C 5.034101 6.387489 7.171960 6.828793 5.600466 14 C 3.312051 4.438988 5.502482 5.671783 4.874185 15 C 3.732717 4.952147 5.982021 6.050101 5.129637 16 C 3.736173 2.466931 1.495358 2.460891 3.725357 17 H 1.063574 2.087102 3.304818 3.780078 3.360535 18 H 2.129624 1.068972 2.058364 3.271299 3.779714 19 H 3.786192 3.269029 2.062547 1.069274 2.129841 20 H 3.357175 3.777034 3.310672 2.090259 1.066763 21 H 3.257295 4.384581 4.695175 4.009551 2.722932 22 H 6.029919 6.858693 6.667308 5.558655 4.455702 23 H 4.990459 5.571609 5.157899 3.963939 3.035510 24 H 5.302679 6.144434 5.937874 4.775479 3.583571 25 H 6.231332 7.345940 7.635468 6.886928 5.671817 26 H 5.978569 7.216798 7.579987 6.810837 5.473478 27 H 5.511400 6.768710 7.345913 6.833249 5.595214 28 H 5.033902 5.757897 5.879438 5.301226 4.489820 29 H 3.807674 4.643042 5.120505 4.883360 4.102449 30 H 3.637001 4.143621 4.154158 3.647107 3.040865 31 H 5.660076 6.996875 7.904386 7.692383 6.523316 32 H 5.597209 6.956618 7.649086 7.180635 5.884359 33 H 5.278496 6.577759 7.258601 6.830228 5.602489 34 H 4.380287 5.485191 6.577593 6.756321 5.929192 35 H 3.386212 4.392020 5.295323 5.380165 4.624174 36 H 2.993862 3.931578 5.133668 5.554516 4.973825 37 H 3.193829 4.245991 5.326655 5.571923 4.850381 38 H 4.393209 5.593301 6.489358 6.410929 5.418683 39 H 4.521714 5.692573 6.822762 6.997090 6.116493 40 H 4.431609 3.275205 2.107837 2.610828 3.946917 41 H 3.937769 2.584230 2.107034 3.301398 4.446153 42 H 4.203903 2.986751 2.112020 2.916625 4.147629 6 7 8 9 10 6 C 0.000000 7 C 1.516355 0.000000 8 Si 2.816924 1.974272 0.000000 9 C 3.698648 3.165821 1.891737 0.000000 10 C 4.459193 3.230134 1.880589 3.012551 0.000000 11 C 3.229290 3.131991 1.883921 3.085647 3.062717 12 Si 2.960283 1.935949 3.231004 4.803861 3.578130 13 C 4.482601 3.101809 3.892942 5.181829 3.427305 14 C 3.589548 3.159957 4.911887 6.285765 5.453612 15 C 3.796262 3.153359 3.699300 5.564103 3.804288 16 C 4.286714 5.798992 6.693245 6.970236 8.510511 17 H 2.151767 2.828047 4.302129 5.657873 5.515886 18 H 3.384921 4.705028 5.958380 6.902909 7.501935 19 H 3.394770 4.660555 5.160668 4.850728 7.033131 20 H 2.155679 2.733048 3.040789 2.629002 4.823214 21 H 2.114027 1.092277 2.489336 3.094094 3.580060 22 H 4.707939 4.067449 2.461753 1.088456 2.978589 23 H 3.694316 3.607301 2.535807 1.086356 3.949861 24 H 3.903580 3.246779 2.518771 1.088294 3.433055 25 H 5.205539 4.134279 2.434717 3.164628 1.089362 26 H 4.889959 3.510408 2.502255 3.184273 1.086161 27 H 4.728563 3.491947 2.535016 4.001899 1.083563 28 H 4.277232 4.078641 2.466767 3.297045 3.179738 29 H 3.421931 3.326416 2.508198 4.045639 3.347822 30 H 2.997121 3.390098 2.513326 3.286659 4.022804 31 H 5.316727 4.040303 4.866965 6.245055 4.250919 32 H 4.875667 3.395300 3.600961 4.820404 2.664956 33 H 4.631364 3.283044 4.268847 5.230459 3.983065 34 H 4.641794 4.038771 5.657471 7.068852 5.894886 35 H 3.534336 3.216662 5.127631 6.225658 5.835191 36 H 3.687280 3.653020 5.376073 6.815334 6.083474 37 H 3.556472 3.366570 3.961977 5.787215 4.451520 38 H 4.217221 3.437932 3.368627 5.249747 3.134923 39 H 4.743455 4.082873 4.721117 6.576017 4.579911 40 H 4.751306 6.238486 6.856521 6.921515 8.712877 41 H 4.754936 6.257943 7.163806 7.655821 8.916057 42 H 4.737963 6.203727 7.287352 7.469391 9.097286 11 12 13 14 15 11 C 0.000000 12 Si 4.136492 0.000000 13 C 5.243526 1.881711 0.000000 14 C 5.688032 1.896958 2.987503 0.000000 15 C 3.800043 1.884307 3.131394 3.072302 0.000000 16 C 6.224336 6.949670 8.636979 6.777936 7.333115 17 H 4.290796 2.794922 4.646512 2.618677 3.064517 18 H 5.526069 5.181142 7.004651 4.742832 5.324351 19 H 5.085704 6.342475 7.711763 6.680741 7.058706 20 H 3.686279 4.645062 5.674256 5.447855 5.623145 21 H 3.979108 2.501949 3.134914 3.435490 4.058948 22 H 3.452084 5.511449 5.672533 7.127433 6.102533 23 H 3.177023 5.411367 6.044797 6.751528 6.094355 24 H 4.021704 4.866385 5.013426 6.189992 5.950699 25 H 3.175859 4.613092 4.482050 6.500197 4.603458 26 H 4.020446 3.807700 3.162305 5.572898 4.416892 27 H 3.349906 3.262467 3.089186 5.135346 3.112993 28 H 1.088346 5.025148 5.911921 6.677644 4.560061 29 H 1.086699 3.839718 5.090236 5.325802 3.055997 30 H 1.086858 4.651851 5.950758 5.967897 4.438226 31 H 6.051444 2.457256 1.088780 3.114549 3.322458 32 H 5.005728 2.541406 1.081476 3.983517 3.419218 33 H 5.825132 2.481289 1.088845 3.163652 4.064312 34 H 6.499591 2.465401 2.956514 1.088390 3.444639 35 H 6.083481 2.512477 3.372067 1.088477 4.003470 36 H 5.822266 2.556264 3.947343 1.085946 3.179133 37 H 3.627353 2.513636 4.082828 3.349437 1.088469 38 H 3.350351 2.518765 3.367116 4.038093 1.085488 39 H 4.849170 2.464948 3.341661 3.190734 1.088370 40 H 6.272191 7.568235 9.213822 7.600732 7.906108 41 H 6.502162 7.184352 8.964703 6.925630 7.339204 42 H 7.039160 7.327704 8.938570 6.942032 7.912341 16 17 18 19 20 16 C 0.000000 17 H 4.553756 0.000000 18 H 2.610618 2.421569 0.000000 19 H 2.594356 4.847265 4.115908 0.000000 20 H 4.550569 4.272801 4.844324 2.434554 0.000000 21 H 6.147374 3.589216 5.302912 4.750775 2.642976 22 H 7.928033 6.575411 7.874648 5.781967 3.676295 23 H 6.323003 5.746865 6.614781 4.074007 2.192664 24 H 7.234547 5.902600 7.194102 5.028168 2.693342 25 H 9.031842 6.346422 8.189564 7.453687 5.316677 26 H 9.048550 6.032895 8.081622 7.435437 5.084559 27 H 8.799623 5.357023 7.491060 7.599151 5.504799 28 H 7.065770 5.363054 6.528255 5.806099 4.423506 29 H 6.373137 3.897991 5.272326 5.648205 4.414772 30 H 5.317107 4.183408 4.949793 4.203518 3.234623 31 H 9.337114 5.098422 7.490750 8.619670 6.682725 32 H 9.138962 5.301926 7.642622 8.006120 5.816325 33 H 8.701655 5.010132 7.241500 7.648555 5.582353 34 H 7.825092 3.613427 5.706489 7.758902 6.446113 35 H 6.530679 2.965301 4.771744 6.318160 5.139397 36 H 6.290269 2.109667 4.019702 6.594404 5.717826 37 H 6.585215 2.499812 4.508669 6.592292 5.498520 38 H 7.856729 3.899616 6.051153 7.354259 5.769868 39 H 8.122838 3.689147 5.919970 8.028876 6.637954 40 H 1.078433 5.325805 3.544187 2.364666 4.606404 41 H 1.077893 4.571937 2.312686 3.577879 5.359484 42 H 1.079806 4.989152 3.065207 2.936194 4.910906 21 22 23 24 25 21 H 0.000000 22 H 4.029890 0.000000 23 H 3.598615 1.740686 0.000000 24 H 2.802356 1.746667 1.764009 0.000000 25 H 4.495905 2.775060 4.022709 3.756793 0.000000 26 H 3.542926 3.113826 4.241234 3.269573 1.747913 27 H 4.006658 4.034340 4.877957 4.422039 1.747198 28 H 4.832382 3.320914 3.384892 4.337535 2.911195 29 H 4.328227 4.423604 4.215264 4.899158 3.569727 30 H 4.188311 3.800771 3.019490 4.204699 4.149271 31 H 4.142818 6.700232 7.105122 6.099196 5.251467 32 H 3.451018 5.119933 5.781937 4.718305 3.644871 33 H 2.947976 5.779193 6.084538 4.838763 5.032787 34 H 4.235754 7.838304 7.631387 6.927062 6.953857 35 H 3.180038 7.138003 6.639330 5.973321 6.894350 36 H 4.107315 7.690206 7.155221 6.831321 7.075567 37 H 4.382180 6.394658 6.136143 6.268924 5.156252 38 H 4.346307 5.614616 5.839574 5.753534 3.780538 39 H 4.888129 7.081242 7.152657 6.903918 5.373733 40 H 6.573587 7.808811 6.142636 7.249323 9.122214 41 H 6.737590 8.589898 7.054718 7.998038 9.437299 42 H 6.397989 8.471954 6.848050 7.588940 9.685204 26 27 28 29 30 26 H 0.000000 27 H 1.758094 0.000000 28 H 4.169725 3.527593 0.000000 29 H 4.365455 3.278308 1.750110 0.000000 30 H 4.895446 4.382394 1.748770 1.757788 0.000000 31 H 4.016765 3.701221 6.705403 5.746708 6.787989 32 H 2.281903 2.335630 5.500171 4.934048 5.837585 33 H 3.497475 3.889197 6.521819 5.818617 6.431434 34 H 5.916736 5.450473 7.432139 6.073101 6.885853 35 H 5.829969 5.695714 7.096183 5.889770 6.253799 36 H 6.352430 5.719119 6.847679 5.343149 5.983175 37 H 5.181637 3.882298 4.458951 2.759956 4.056577 38 H 3.883676 2.328441 3.904230 2.602042 4.181845 39 H 5.089106 3.741878 5.548049 4.044829 5.500157 40 H 9.277739 9.089217 6.993721 6.543044 5.271600 41 H 9.529486 9.091949 7.342739 6.486294 5.621177 42 H 9.537057 9.408913 7.918433 7.214833 6.176984 31 32 33 34 35 31 H 0.000000 32 H 1.747307 0.000000 33 H 1.748409 1.754346 0.000000 34 H 2.707765 4.002701 3.137502 0.000000 35 H 3.651879 4.378954 3.193583 1.748356 0.000000 36 H 4.014966 4.883355 4.227807 1.741518 1.757395 37 H 4.321897 4.420685 4.921239 3.898963 4.238988 38 H 3.637340 3.302233 4.370661 4.378564 4.901254 39 H 3.167253 3.714667 4.313490 3.234016 4.240213 40 H 9.981220 9.617414 9.285827 8.669740 7.362871 41 H 9.578328 9.496648 9.125274 7.932499 6.802711 42 H 9.624136 9.514893 8.886408 7.958621 6.546471 36 37 38 39 40 36 H 0.000000 37 H 3.121197 0.000000 38 H 4.240315 1.751705 0.000000 39 H 3.244003 1.749398 1.749138 0.000000 40 H 7.177252 7.163227 8.311322 8.766599 0.000000 41 H 6.290204 6.484178 7.898651 8.049454 1.758061 42 H 6.480068 7.229787 8.514265 8.657729 1.773203 41 42 41 H 0.000000 42 H 1.769776 0.000000 Interatomic angles: C1-C2-N3=121.6354 C2-N3-C4=119.3442 N3-C4-C5=121.302 C2-C1-C6=121.0089 C1-C6-C7=124.3696 C6-C7-Si8=106.8743 C7-Si8-C9=109.9286 C7-Si8-C10=113.824 C9-Si8-C10=105.9915 C7-Si8-C11=108.5171 C9-Si8-C11=109.6202 C10-Si8-C11=108.8937 C6-C7-Si12=117.5555 Si8-C7-Si12=111.4367 C7-Si12-C13=108.6715 C7-Si12-C14=111.0571 C13-Si12-C14=104.4868 C7-Si12-C15=111.2573 C13-Si12-C15=112.5035 C14-Si12-C15=108.6826 C2-N3-C16=120.7738 C4-N3-C16=119.818 C2-C1-H17=117.8447 C6-C1-H17=121.136 C1-C2-H18=121.4769 N3-C2-H18=116.8844 N3-C4-H19=116.6998 C5-C4-H19=121.9954 C4-C5-H20=118.3856 C6-C7-H21=107.1485 Si8-C7-H21=104.8585 Si12-C7-H21=108.1695 Si8-C9-H22=108.3551 Si8-C9-H23=113.9956 H22-C9-H23=106.3336 Si8-C9-H24=112.5821 H22-C9-H24=106.7235 H23-C9-H24=108.4206 Si8-C10-H25=107.0965 Si8-C10-H26=112.2205 H25-C10-H26=106.9207 Si8-C10-H27=114.8948 H25-C10-H27=107.0421 H26-C10-H27=108.2474 Si8-C11-H28=109.2399 Si8-C11-H29=112.4104 H28-C11-H29=107.1494 Si8-C11-H30=112.792 H28-C11-H30=107.0193 H29-C11-H30=107.9411 Si12-C13-H31=108.672 Si12-C13-H32=115.4394 H31-C13-H32=107.2424 Si12-C13-H33=110.4299 H31-C13-H33=106.8154 H32-C13-H33=107.8667 Si12-C14-H34=108.2795 Si12-C14-H35=111.7359 H34-C14-H35=106.8643 Si12-C14-H36=115.2392 H34-C14-H36=106.4403 H35-C14-H36=107.8432 Si12-C15-H37=112.6999 Si12-C15-H38=113.2571 H37-C15-H38=107.3689 Si12-C15-H39=109.0804 H37-C15-H39=106.9585 H38-C15-H39=107.1478 N3-C16-H40=108.8837 N3-C16-H41=108.8519 H40-C16-H41=109.2349 N3-C16-H42=109.1345 H40-C16-H42=110.49 H41-C16-H42=110.2125 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.510343 -1.145124 0.308786 2 6 0 -2.864942 -1.164158 0.487333 3 7 0 -3.648743 -0.177815 0.028352 4 6 0 -3.091779 0.852082 -0.638740 5 6 0 -1.747832 0.920057 -0.839665 6 6 0 -0.883296 -0.074117 -0.338581 7 6 0 0.598696 -0.013525 -0.653797 8 14 0 1.278883 1.674377 0.111764 9 6 0 0.848763 3.119871 -1.030256 10 6 0 3.147581 1.715943 0.318774 11 6 0 0.472759 1.935922 1.794297 12 14 0 1.689759 -1.521836 -0.122311 13 6 0 3.333113 -1.427583 -1.034090 14 6 0 0.920022 -3.156772 -0.699320 15 6 0 1.905513 -1.583375 1.748591 16 6 0 -5.133753 -0.241663 0.191952 17 1 0 -0.946984 -1.960835 0.694054 18 1 0 -3.350259 -1.972599 0.990911 19 1 0 -3.758430 1.602367 -1.007517 20 1 0 -1.359507 1.741602 -1.398459 21 1 0 0.693196 0.111083 -1.734821 22 1 0 1.524361 3.944144 -0.809174 23 1 0 -0.157898 3.505276 -0.895104 24 1 0 0.985454 2.876433 -2.082129 25 1 0 3.396412 2.665451 0.791241 26 1 0 3.667122 1.691575 -0.634761 27 1 0 3.554453 0.932398 0.946963 28 1 0 0.884928 2.832178 2.254014 29 1 0 0.660182 1.110843 2.476229 30 1 0 -0.602744 2.078056 1.728344 31 1 0 3.917008 -2.314296 -0.792742 32 1 0 3.945330 -0.567236 -0.800459 33 1 0 3.171638 -1.440210 -2.110821 34 1 0 1.716239 -3.891807 -0.801086 35 1 0 0.453227 -3.059374 -1.677787 36 1 0 0.188117 -3.588156 -0.022932 37 1 0 0.956374 -1.626127 2.279695 38 1 0 2.460366 -0.738385 2.144084 39 1 0 2.458357 -2.482647 2.013588 40 1 0 -5.512452 0.757929 0.334860 41 1 0 -5.363129 -0.835982 1.061449 42 1 0 -5.568159 -0.687918 -0.690164 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5709020 0.3074227 0.2346191 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1427.7899103054 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.66418716 A.U. after 12 cycles Convg = 0.6343D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000873751 -0.011457923 -0.000297269 2 6 -0.000174837 -0.000250474 -0.000072281 3 7 0.001182028 0.000657167 0.000051123 4 6 -0.000152155 -0.000055268 -0.000061164 5 6 -0.000111556 0.000042042 -0.000170925 6 6 0.003098298 0.021643393 0.001320822 7 6 -0.001542323 -0.018851165 -0.001461713 8 14 -0.000283783 0.000015865 0.000116688 9 6 -0.000033079 -0.000163860 -0.000051018 10 6 0.000186203 -0.000063206 0.000014794 11 6 -0.000056638 -0.000009370 0.000050447 12 14 0.000073874 0.008061008 0.000567029 13 6 0.000043075 -0.000274845 0.000017924 14 6 0.000287836 0.000332361 -0.000103314 15 6 0.000081643 -0.000101303 0.000057491 16 6 -0.000737742 -0.000385826 -0.000019263 17 1 -0.000100412 -0.000014133 -0.000145862 18 1 -0.000069793 0.000059099 0.000139034 19 1 -0.000059790 0.000043321 -0.000135196 20 1 0.000003328 0.000076122 -0.000081341 21 1 -0.000350225 0.000185186 0.000074115 22 1 0.000132130 0.000074719 -0.000013868 23 1 -0.000289790 0.000119116 0.000217349 24 1 -0.000055221 0.000076387 0.000097361 25 1 0.000023797 0.000013373 -0.000027253 26 1 0.000028009 0.000032028 -0.000029788 27 1 0.000117904 -0.000002664 0.000032078 28 1 -0.000002077 -0.000005722 -0.000033292 29 1 0.000044602 -0.000010234 0.000051772 30 1 -0.000007698 -0.000027535 -0.000005781 31 1 0.000002872 0.000032933 0.000022687 32 1 -0.000148401 0.000069181 0.000069181 33 1 0.000052213 0.000121894 -0.000022141 34 1 -0.000012055 0.000075957 0.000024657 35 1 -0.000050395 -0.000002468 0.000055124 36 1 -0.000099161 -0.000149075 -0.000092209 37 1 0.000003106 0.000067028 -0.000104362 38 1 -0.000108318 0.000001467 0.000070534 39 1 0.000005240 -0.000016565 -0.000122063 40 1 0.000031758 0.000156332 -0.000048620 41 1 -0.000233394 0.000013587 0.000100272 42 1 0.000154677 -0.000127929 -0.000051758 ------------------------------------------------------------------- Cartesian Forces: Max 0.021643393 RMS 0.002874396 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000350( 1) 3 N 2 -0.000153( 2) 1 -0.001006( 42) 4 C 3 -0.000061( 3) 2 -0.002002( 43) 1 0.000612( 82) 0 5 C 4 0.000247( 4) 3 -0.000442( 44) 2 0.000253( 83) 0 6 C 1 0.000332( 5) 2 -0.000574( 45) 3 0.001233( 84) 0 7 C 6 -0.000173( 6) 1 -0.000266( 46) 2 0.000593( 85) 0 8 Si 7 -0.000270( 7) 6 -0.002748( 47) 1 -0.001043( 86) 0 9 C 8 -0.000187( 8) 7 -0.001534( 48) 6 0.001270( 87) 0 10 C 8 -0.000025( 9) 7 0.000844( 49) 6 0.000845( 88) 0 11 C 8 0.000082( 10) 7 0.000040( 50) 6 -0.000109( 89) 0 12 Si 7 0.000337( 11) 6 0.000071( 51) 1 0.027626( 90) 0 13 C 12 -0.000107( 12) 7 0.000206( 52) 6 0.000167( 91) 0 14 C 12 0.000071( 13) 7 -0.000143( 53) 6 0.000469( 92) 0 15 C 12 0.000050( 14) 7 0.000268( 54) 6 -0.000040( 93) 0 16 C 3 -0.000019( 15) 2 -0.001974( 55) 1 0.000589( 94) 0 17 H 1 0.000157( 16) 2 0.000165( 56) 3 -0.000026( 95) 0 18 H 2 0.000133( 17) 1 0.000165( 57) 6 -0.000100( 96) 0 19 H 4 -0.000125( 18) 3 0.000158( 58) 2 -0.000083( 97) 0 20 H 5 0.000042( 19) 4 0.000141( 59) 3 -0.000135( 98) 0 21 H 7 -0.000069( 20) 6 -0.000139( 60) 1 -0.000772( 99) 0 22 H 9 0.000031( 21) 8 0.000282( 61) 7 0.000114( 100) 0 23 H 9 0.000088( 22) 8 -0.000602( 62) 7 -0.000426( 101) 0 24 H 9 0.000033( 23) 8 -0.000089( 63) 7 0.000236( 102) 0 25 H 10 0.000007( 24) 8 0.000041( 64) 7 -0.000064( 103) 0 26 H 10 0.000051( 25) 8 0.000000( 65) 7 0.000020( 104) 0 27 H 10 -0.000119( 26) 8 0.000015( 66) 7 -0.000046( 105) 0 28 H 11 0.000015( 27) 8 -0.000038( 67) 7 -0.000047( 106) 0 29 H 11 -0.000046( 28) 8 0.000091( 68) 7 -0.000050( 107) 0 30 H 11 -0.000010( 29) 8 0.000055( 69) 7 -0.000011( 108) 0 31 H 13 -0.000009( 30) 12 -0.000017( 70) 7 0.000075( 109) 0 32 H 13 -0.000163( 31) 12 -0.000011( 71) 7 0.000131( 110) 0 33 H 13 0.000132( 32) 12 0.000049( 72) 7 -0.000026( 111) 0 34 H 14 0.000015( 33) 12 0.000145( 73) 7 -0.000072( 112) 0 35 H 14 -0.000012( 34) 12 0.000116( 74) 7 -0.000091( 113) 0 36 H 14 0.000030( 35) 12 -0.000224( 75) 7 -0.000309( 114) 0 37 H 15 -0.000118( 36) 12 -0.000034( 76) 7 0.000064( 115) 0 38 H 15 -0.000085( 37) 12 0.000199( 77) 7 0.000021( 116) 0 39 H 15 0.000049( 38) 12 -0.000015( 78) 7 0.000219( 117) 0 40 H 16 -0.000075( 39) 3 -0.000042( 79) 2 0.000284( 118) 0 41 H 16 0.000226( 40) 3 0.000067( 80) 2 -0.000215( 119) 0 42 H 16 -0.000127( 41) 3 -0.000035( 81) 2 -0.000314( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.027625545 RMS 0.002570071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 12 out of a maximum of 130 on scan point 20 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 11 12 Trust test= 1.15D+00 RLast= 3.57D-01 DXMaxT set to 4.00D-01 Eigenvalues --- 0.00068 0.00080 0.00323 0.00365 0.00580 Eigenvalues --- 0.00767 0.01677 0.03609 0.03857 0.04200 Eigenvalues --- 0.05276 0.06300 0.07815 0.07985 0.08082 Eigenvalues --- 0.08217 0.08310 0.08372 0.08404 0.08942 Eigenvalues --- 0.09047 0.09284 0.09500 0.09684 0.10008 Eigenvalues --- 0.10684 0.11805 0.13120 0.13826 0.16156 Eigenvalues --- 0.17212 0.17803 0.18320 0.18518 0.18755 Eigenvalues --- 0.18959 0.19589 0.19900 0.20034 0.20177 Eigenvalues --- 0.20683 0.21798 0.22046 0.22759 0.23275 Eigenvalues --- 0.23626 0.24510 0.27122 0.28435 0.29507 Eigenvalues --- 0.30039 0.30191 0.30373 0.30750 0.31204 Eigenvalues --- 0.31727 0.31764 0.32014 0.32510 0.32709 Eigenvalues --- 0.33151 0.33344 0.33395 0.33727 0.33932 Eigenvalues --- 0.34162 0.34263 0.34730 0.35117 0.35187 Eigenvalues --- 0.35676 0.36404 0.36622 0.37443 0.37624 Eigenvalues --- 0.38187 0.38398 0.38414 0.38429 0.38466 Eigenvalues --- 0.38500 0.38528 0.38554 0.38623 0.38640 Eigenvalues --- 0.38694 0.38876 0.39140 0.39290 0.39400 Eigenvalues --- 0.39562 0.39998 0.40216 0.40631 0.40833 Eigenvalues --- 0.41176 0.41256 0.41309 0.41339 0.41612 Eigenvalues --- 0.43321 0.44741 0.46712 0.47277 0.49134 Eigenvalues --- 0.51406 0.51788 0.54047 0.56292 0.58243 Eigenvalues --- 0.61628 0.68764 0.74469 0.79436 0.84018 Eigenvalues --- 1.16270 2.15612 3.50432 24.157731000.00000 RFO step: Lambda=-9.03861985D-05. Quartic linear search produced a step of 0.13957. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.58221 -0.00035 -0.00008 -0.00083 -0.00091 2.58130 r2 2.53384 -0.00015 0.00016 0.00108 0.00124 2.53508 r3 2.54651 -0.00006 -0.00011 -0.00111 -0.00122 2.54529 r4 2.57113 0.00025 0.00013 0.00081 0.00094 2.57207 r5 2.64516 0.00033 0.00004 0.00137 0.00141 2.64657 r6 2.86550 -0.00017 -0.00018 0.00210 0.00191 2.86741 r7 3.73083 -0.00027 -0.00002 -0.00224 -0.00227 3.72857 r8 3.57486 -0.00019 0.00036 0.00040 0.00076 3.57562 r9 3.55380 -0.00002 -0.00003 -0.00058 -0.00061 3.55319 r10 3.56010 0.00008 -0.00004 0.00024 0.00020 3.56029 r11 3.65841 0.00034 -0.00022 0.00129 0.00106 3.65948 r12 3.55592 -0.00011 0.00021 -0.00166 -0.00145 3.55447 r13 3.58473 0.00007 -0.00014 0.00066 0.00053 3.58526 r14 3.56082 0.00005 -0.00007 -0.00011 -0.00018 3.56065 r15 2.82582 -0.00002 0.00004 0.00002 0.00005 2.82587 r16 2.00986 0.00016 0.00001 0.00019 0.00020 2.01006 r17 2.02006 0.00013 0.00004 0.00022 0.00025 2.02032 r18 2.02064 -0.00012 -0.00004 -0.00024 -0.00028 2.02036 r19 2.01589 0.00004 0.00010 -0.00039 -0.00029 2.01560 r20 2.06411 -0.00007 -0.00015 0.00068 0.00053 2.06464 r21 2.05688 0.00003 -0.00005 -0.00017 -0.00022 2.05666 r22 2.05292 0.00009 0.00010 0.00001 0.00011 2.05303 r23 2.05658 0.00003 0.00000 0.00024 0.00024 2.05682 r24 2.05860 0.00001 0.00000 -0.00009 -0.00009 2.05851 r25 2.05255 0.00005 0.00003 0.00020 0.00023 2.05277 r26 2.04764 -0.00012 0.00004 0.00015 0.00019 2.04783 r27 2.05668 0.00001 0.00005 0.00005 0.00010 2.05678 r28 2.05356 -0.00005 -0.00020 -0.00015 -0.00034 2.05322 r29 2.05386 -0.00001 0.00007 0.00003 0.00011 2.05397 r30 2.05750 -0.00001 -0.00003 0.00035 0.00032 2.05782 r31 2.04369 -0.00016 0.00019 -0.00106 -0.00086 2.04283 r32 2.05762 0.00013 -0.00015 0.00063 0.00048 2.05810 r33 2.05676 0.00001 0.00004 -0.00016 -0.00012 2.05664 r34 2.05692 -0.00001 0.00002 -0.00029 -0.00027 2.05665 r35 2.05214 0.00003 -0.00003 0.00067 0.00064 2.05278 r36 2.05691 -0.00012 0.00004 -0.00041 -0.00037 2.05654 r37 2.05128 -0.00008 0.00009 0.00007 0.00016 2.05144 r38 2.05672 0.00005 -0.00004 0.00011 0.00007 2.05679 r39 2.03794 -0.00008 -0.00008 -0.00013 -0.00021 2.03773 r40 2.03692 0.00023 0.00005 0.00034 0.00039 2.03731 r41 2.04054 -0.00013 0.00002 -0.00021 -0.00019 2.04034 a1 2.12294 -0.00101 -0.00001 -0.00007 -0.00008 2.12286 a2 2.08295 -0.00200 0.00004 -0.00014 -0.00011 2.08284 a3 2.11712 -0.00044 -0.00003 0.00022 0.00019 2.11731 a4 2.11200 -0.00057 -0.00008 0.00003 -0.00005 2.11195 a5 2.17066 -0.00027 0.00015 -0.00175 -0.00161 2.16905 a6 1.86531 -0.00275 -0.00158 0.00120 -0.00039 1.86492 a7 1.91862 -0.00153 0.00018 -0.00247 -0.00229 1.91632 a8 1.98660 0.00084 -0.00097 0.00255 0.00158 1.98818 a9 1.89398 0.00004 0.00029 0.00060 0.00090 1.89488 a10 2.05173 0.00007 0.00044 -0.00071 -0.00027 2.05146 a11 1.89668 0.00021 -0.00066 0.00225 0.00158 1.89826 a12 1.93831 -0.00014 0.00195 -0.00471 -0.00276 1.93555 a13 1.94181 0.00027 -0.00066 0.00127 0.00061 1.94242 a14 2.10790 -0.00197 -0.00065 -0.00405 -0.00470 2.10320 a15 2.05678 0.00017 0.00014 0.00014 0.00028 2.05706 a16 2.12017 0.00017 0.00010 0.00065 0.00075 2.12093 a17 2.03680 0.00016 0.00011 0.00067 0.00078 2.03757 a18 2.06622 0.00014 0.00012 -0.00054 -0.00042 2.06580 a19 1.87009 -0.00014 0.00083 -0.00394 -0.00311 1.86699 a20 1.89115 0.00028 0.00017 0.00326 0.00343 1.89458 a21 1.98960 -0.00060 -0.00212 -0.00158 -0.00369 1.98590 a22 1.96493 -0.00009 0.00148 -0.00148 0.00000 1.96493 a23 1.86919 0.00004 0.00025 0.00072 0.00097 1.87015 a24 1.95862 0.00000 0.00031 -0.00058 -0.00027 1.95835 a25 2.00529 0.00002 -0.00044 -0.00073 -0.00117 2.00412 a26 1.90660 -0.00004 -0.00037 -0.00043 -0.00081 1.90579 a27 1.96193 0.00009 0.00078 0.00099 0.00177 1.96370 a28 1.96859 0.00006 -0.00027 -0.00030 -0.00057 1.96803 a29 1.89668 -0.00002 0.00086 -0.00288 -0.00202 1.89466 a30 2.01480 -0.00001 -0.00036 0.00323 0.00288 2.01767 a31 1.92737 0.00005 -0.00051 -0.00050 -0.00100 1.92636 a32 1.88983 0.00014 -0.00059 0.00281 0.00222 1.89205 a33 1.95016 0.00012 0.00014 0.00279 0.00293 1.95309 a34 2.01130 -0.00022 0.00031 -0.00603 -0.00571 2.00559 a35 1.96698 -0.00003 -0.00047 0.00058 0.00011 1.96710 a36 1.97671 0.00020 0.00027 0.00021 0.00048 1.97719 a37 1.90381 -0.00001 -0.00011 -0.00032 -0.00043 1.90338 a38 1.90038 -0.00004 -0.00013 -0.00018 -0.00031 1.90007 a39 1.89982 0.00007 0.00007 0.00045 0.00052 1.90035 a40 1.90476 -0.00004 0.00006 -0.00020 -0.00014 1.90462 d1 0.01287 0.00061 0.00056 -0.00037 0.00018 0.01305 d2 -0.01603 0.00025 -0.00054 0.00032 -0.00022 -0.01625 d3 0.02464 0.00123 0.00038 -0.00004 0.00034 0.02498 d4 3.21089 0.00059 -0.00014 0.00112 0.00098 3.21187 d6 4.89698 0.00127 0.00673 0.00726 0.01399 4.91097 d7 2.82505 0.00084 0.00513 0.00867 0.01380 2.83885 d8 0.70601 -0.00011 0.00514 0.00538 0.01052 0.71652 d10 2.86582 0.00017 -0.00181 0.00256 0.00075 2.86657 d11 0.86922 0.00047 -0.00285 0.00431 0.00146 0.87067 d12 5.03700 -0.00004 -0.00208 0.00175 -0.00034 5.03666 d13 3.10359 0.00059 -0.00115 0.00835 0.00720 3.11078 d14 3.14603 -0.00003 0.00021 0.00005 0.00026 3.14629 d15 3.15452 -0.00010 0.00039 -0.00052 -0.00013 3.15439 d16 3.11521 -0.00008 -0.00072 0.00040 -0.00032 3.11489 d17 3.11103 -0.00014 -0.00066 0.00004 -0.00062 3.11041 d18 8.41152 -0.00077 0.00051 -0.01023 -0.00972 8.40181 d19 3.50908 0.00011 0.01177 0.00699 0.01876 3.52784 d20 1.44670 -0.00043 0.01287 0.00431 0.01718 1.46388 d21 5.56502 0.00024 0.01255 0.00849 0.02104 5.58606 d22 3.19058 -0.00006 0.00085 -0.00585 -0.00500 3.18558 d23 1.14789 0.00002 0.00040 -0.00577 -0.00536 1.14253 d24 5.26291 -0.00005 0.00082 -0.00538 -0.00456 5.25835 d25 3.08182 -0.00005 0.00178 -0.00087 0.00091 3.08273 d26 1.00837 -0.00005 0.00160 -0.00130 0.00030 1.00867 d27 5.15660 -0.00001 0.00112 -0.00131 -0.00019 5.15641 d28 3.21464 0.00007 -0.00813 -0.03034 -0.03847 3.17617 d29 1.11188 0.00013 -0.00885 -0.02992 -0.03877 1.07310 d30 5.25414 -0.00003 -0.00765 -0.03352 -0.04117 5.21297 d31 2.69727 -0.00007 0.00067 -0.02868 -0.02801 2.66926 d32 0.64780 -0.00009 0.00103 -0.03246 -0.03143 0.61637 d33 4.77469 -0.00031 0.00036 -0.03073 -0.03037 4.74432 d34 0.99687 0.00006 0.00266 0.01339 0.01604 1.01292 d35 -1.13487 0.00002 0.00254 0.01292 0.01546 -1.11941 d36 3.06746 0.00022 0.00233 0.01419 0.01651 3.08397 d37 -3.73019 0.00028 0.02345 -0.01434 0.00911 -3.72108 d38 0.47617 -0.00021 0.02376 -0.01651 0.00724 0.48341 d39 -1.62390 -0.00031 0.02314 -0.01662 0.00652 -1.61737 d5 10.36568 -0.00104 0.00169 -0.01281 -0.01112 10.35455 d9 6.28319 0.02763 0.00000 0.00000 0.00000 6.28319 Item Value Threshold Converged? Maximum Force 0.002748 0.002500 NO RMS Force 0.000498 0.001667 YES Maximum Displacement 0.041167 0.010000 NO RMS Displacement 0.009321 0.006667 NO Predicted change in Energy=-4.297491D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.365966( 1) 3 3 N 2 1.341505( 2) 1 121.631( 42) 4 4 C 3 1.346912( 3) 2 119.338( 43) 1 0.748( 82) 0 5 5 C 4 1.361078( 4) 3 121.313( 44) 2 -0.931( 83) 0 6 6 C 1 1.400504( 5) 2 121.006( 45) 3 1.431( 84) 0 7 7 C 6 1.517368( 6) 1 124.278( 46) 2 184.027( 85) 0 8 8 Si 7 1.973072( 7) 6 106.852( 47) 1 593.272( 86) 0 9 9 C 8 1.892138( 8) 7 109.797( 48) 6 281.378( 87) 0 10 10 C 8 1.880265( 9) 7 113.914( 49) 6 162.654( 88) 0 11 11 C 8 1.884025( 10) 7 108.569( 50) 6 41.054( 89) 0 12 12 Si 7 1.936512( 11) 6 117.540( 51) 1 360.000( 90) 0 13 13 C 12 1.880945( 12) 7 108.762( 52) 6 164.242( 91) 0 14 14 C 12 1.897236( 13) 7 110.899( 53) 6 49.886( 92) 0 15 15 C 12 1.884214( 14) 7 111.292( 54) 6 288.579( 93) 0 16 16 C 3 1.495387( 15) 2 120.504( 55) 1 178.235( 94) 0 17 17 H 1 1.063679( 16) 2 117.861( 56) 3 180.269( 95) 0 18 18 H 2 1.069106( 17) 1 121.520( 57) 6 180.733( 96) 0 19 19 H 4 1.069127( 18) 3 116.744( 58) 2 178.470( 97) 0 20 20 H 5 1.066609( 19) 4 118.361( 59) 3 178.213( 98) 0 21 21 H 7 1.092560( 20) 6 106.970( 60) 1 481.388( 99) 0 22 22 H 9 1.088339( 21) 8 108.552( 61) 7 202.130(100) 0 23 23 H 9 1.086416( 22) 8 113.784( 62) 7 83.874(101) 0 24 24 H 9 1.088422( 23) 8 112.582( 63) 7 320.058(102) 0 25 25 H 10 1.089314( 24) 8 107.152( 64) 7 182.521(103) 0 26 26 H 10 1.086281( 25) 8 112.205( 65) 7 65.462(104) 0 27 27 H 10 1.083664( 26) 8 114.828( 66) 7 301.281(105) 0 28 28 H 11 1.088400( 27) 8 109.194( 67) 7 176.627(106) 0 29 29 H 11 1.086517( 28) 8 112.512( 68) 7 57.793(107) 0 30 30 H 11 1.086914( 29) 8 112.760( 69) 7 295.441(108) 0 31 31 H 13 1.088951( 30) 12 108.556( 70) 7 181.981(109) 0 32 32 H 13 1.081019( 31) 12 115.604( 71) 7 61.484(110) 0 33 33 H 13 1.089100( 32) 12 110.372( 72) 7 298.681(111) 0 34 34 H 14 1.088328( 33) 12 108.407( 73) 7 152.937(112) 0 35 35 H 14 1.088332( 34) 12 111.904( 74) 7 35.315(113) 0 36 36 H 14 1.086287( 35) 12 114.912( 75) 7 271.830(114) 0 37 37 H 15 1.088274( 36) 12 112.706( 76) 7 58.036(115) 0 38 38 H 15 1.085573( 37) 12 113.284( 77) 7 -64.137(116) 0 39 39 H 15 1.088408( 38) 12 109.056( 78) 7 176.699(117) 0 40 40 H 16 1.078321( 39) 3 108.866( 79) 2 -213.202(118) 0 41 41 H 16 1.078097( 40) 3 108.882( 80) 2 27.697(119) 0 42 42 H 16 1.079704( 41) 3 109.127( 81) 2 -92.669(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.365966 3 7 0 1.142216 0.000000 2.069513 4 6 0 2.319845 0.015327 1.415963 5 6 0 2.374189 0.011916 0.055974 6 6 0 1.200015 -0.029985 -0.721441 7 6 0 1.290374 0.055826 -2.233684 8 14 0 2.357133 -1.492516 -2.831742 9 6 0 4.196779 -1.149940 -2.551515 10 6 0 2.174662 -1.882555 -4.662035 11 6 0 1.838744 -3.001296 -1.829542 12 14 0 -0.367127 0.217138 -3.221991 13 6 0 0.024743 0.784290 -4.972056 14 6 0 -1.450006 1.600772 -2.506147 15 6 0 -1.341622 -1.395217 -3.191479 16 6 0 1.113137 0.039688 3.564090 17 1 0 -0.940372 0.004418 -0.497085 18 1 0 -0.911300 0.011101 1.924892 19 1 0 3.203503 0.040190 2.017264 20 1 0 3.331266 0.053830 -0.412965 21 1 0 1.906127 0.927556 -2.467400 22 1 0 4.773485 -1.791864 -3.214709 23 1 0 4.534487 -1.368939 -1.542410 24 1 0 4.472127 -0.124432 -2.790636 25 1 0 2.768141 -2.774016 -4.861245 26 1 0 2.571393 -1.091440 -5.291915 27 1 0 1.161949 -2.096488 -4.982929 28 1 0 2.378265 -3.874287 -2.192060 29 1 0 0.778252 -3.218437 -1.922951 30 1 0 2.068018 -2.902466 -0.771692 31 1 0 -0.911585 0.907892 -5.514115 32 1 0 0.644807 0.115239 -5.552138 33 1 0 0.509100 1.759609 -4.955016 34 1 0 -2.085265 1.986214 -3.301343 35 1 0 -0.854214 2.436639 -2.144449 36 1 0 -2.114654 1.292985 -1.703945 37 1 0 -1.575764 -1.725499 -2.181315 38 1 0 -0.832385 -2.213914 -3.690361 39 1 0 -2.289552 -1.247290 -3.705460 40 1 0 1.950865 -0.522903 3.944195 41 1 0 0.195785 -0.410839 3.907286 42 1 0 1.170201 1.066846 3.891887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365966 0.000000 3 N 2.363798 1.341505 0.000000 4 C 2.717879 2.320434 1.346912 0.000000 5 C 2.374879 2.711641 2.360559 1.361078 0.000000 6 C 1.400504 2.407946 2.791713 2.413414 1.408835 7 C 2.580218 3.824351 4.306108 3.792278 2.533598 8 Si 3.975229 5.040281 5.265542 4.507547 3.256150 9 C 5.044358 5.855081 5.657438 4.541102 3.386848 10 C 5.477932 6.679069 7.065670 6.369073 5.088069 11 C 3.966860 4.753949 4.969462 4.456992 3.594624 12 Si 3.250101 4.607741 5.506839 5.363875 4.278082 13 C 5.033594 6.386411 7.172695 6.831222 5.603352 14 C 3.308438 4.433762 5.497158 5.666424 4.869640 15 C 3.732575 4.951452 5.982818 6.051817 5.131591 16 C 3.734085 2.464224 1.495387 2.463978 3.727989 17 H 1.063679 2.086930 3.305241 3.780064 3.360394 18 H 2.129741 1.069106 2.058632 3.270982 3.779853 19 H 3.785948 3.269287 2.062341 1.069127 2.129605 20 H 3.357196 3.776880 3.310216 2.090318 1.066609 21 H 3.252959 4.380454 4.693346 4.010466 2.724867 22 H 6.027544 6.854160 6.657318 5.543411 4.439325 23 H 4.981425 5.558256 5.140766 3.946238 3.021337 24 H 5.272860 6.106778 5.892778 4.727296 3.538802 25 H 6.244155 7.357712 7.640301 6.883657 5.665303 26 H 5.983951 7.220158 7.577889 6.803222 5.464083 27 H 5.529464 6.786299 7.357485 6.837127 5.595126 28 H 5.046917 5.772849 5.890579 5.305689 4.489571 29 H 3.829067 4.667011 5.141067 4.897151 4.110759 30 H 3.646439 4.155789 4.165796 3.655511 3.045060 31 H 5.662219 6.999340 7.909094 7.698363 6.528781 32 H 5.590643 6.949044 7.638733 7.167298 5.869613 33 H 5.282764 6.581050 7.269186 6.849138 5.625212 34 H 4.380895 5.484264 6.573262 6.748509 5.920825 35 H 3.356420 4.357741 5.261218 5.349200 4.598231 36 H 3.007823 3.945621 5.149562 5.570549 4.988804 37 H 3.196641 4.247773 5.332382 5.580918 4.860679 38 H 4.383268 5.582179 6.478936 6.401610 5.410311 39 H 4.530807 5.702380 6.832501 7.004978 6.122456 40 H 4.431250 3.275144 2.107552 2.611091 3.947594 41 H 3.933701 2.581749 2.107589 3.301506 4.444859 42 H 4.201704 2.981243 2.111870 2.925334 4.156525 6 7 8 9 10 6 C 0.000000 7 C 1.517368 0.000000 8 Si 2.816255 1.973072 0.000000 9 C 3.685657 3.162607 1.892138 0.000000 10 C 4.462089 3.230507 1.880265 3.013301 0.000000 11 C 3.234896 3.132098 1.884025 3.083682 3.063893 12 Si 2.961377 1.936512 3.239877 4.811203 3.597656 13 C 4.484645 3.103412 3.899337 5.196745 3.439524 14 C 3.587082 3.157653 4.916173 6.281294 5.469885 15 C 3.798008 3.154409 3.717481 5.580645 3.842432 16 C 4.286978 5.800505 6.693419 6.951596 8.514164 17 H 2.152388 2.827480 4.308709 5.651862 5.532712 18 H 3.385619 4.705647 5.963982 6.890479 7.516428 19 H 3.394023 4.661638 5.155424 4.824598 7.026272 20 H 2.155090 2.735007 3.031601 2.602224 4.810605 21 H 2.112783 1.092560 2.488554 3.093567 3.575648 22 H 4.700031 4.063057 2.464757 1.088339 2.976048 23 H 3.685850 3.609998 2.533480 1.086416 3.945205 24 H 3.872622 3.235157 2.519235 1.088422 3.445501 25 H 5.208330 4.134717 2.435169 3.164409 1.089314 26 H 4.888415 3.508562 2.501843 3.186706 1.086281 27 H 4.736261 3.493895 2.533939 4.002240 1.083664 28 H 4.281314 4.078116 2.466267 3.295189 3.179502 29 H 3.433328 3.328607 2.509496 4.044762 3.352182 30 H 3.001183 3.390228 2.513037 3.281881 4.023228 31 H 5.320544 4.041765 4.862263 6.253563 4.247064 32 H 4.864666 3.381186 3.594091 4.818809 2.669067 33 H 4.647921 3.304378 4.301144 5.276483 4.015631 34 H 4.638321 4.032522 5.661889 7.061288 5.913192 35 H 3.511274 3.205540 5.120877 6.208203 5.845320 36 H 3.701702 3.661339 5.387748 6.820590 6.101851 37 H 3.565241 3.374997 3.993120 5.812965 4.499370 38 H 4.208881 3.432162 3.380927 5.265122 3.177465 39 H 4.750082 4.084128 4.734469 6.588897 4.609534 40 H 4.751305 6.239981 6.857006 6.901561 8.715844 41 H 4.751699 6.255191 7.159326 7.633501 8.917128 42 H 4.742017 6.209608 7.291525 7.455987 9.103708 11 12 13 14 15 11 C 0.000000 12 Si 4.142837 0.000000 13 C 5.243726 1.880945 0.000000 14 C 5.696728 1.897236 2.987012 0.000000 15 C 3.814327 1.884214 3.128524 3.075285 0.000000 16 C 6.234209 6.947918 8.637409 6.771592 7.329564 17 H 4.305025 2.792663 4.643814 2.616181 3.062635 18 H 5.543739 5.179669 7.002992 4.738287 5.323547 19 H 5.090297 6.342752 7.714195 6.674714 7.060422 20 H 3.683491 4.647085 5.679083 5.443804 5.626345 21 H 3.980865 2.498356 3.135830 3.423207 4.058009 22 H 3.463252 5.519242 5.681143 7.123474 6.128001 23 H 3.164501 5.418713 6.061077 6.749972 6.103177 24 H 4.016809 4.870432 5.036228 6.174862 5.964498 25 H 3.179097 4.632932 4.494447 6.517517 4.645359 26 H 4.021487 3.825161 3.179009 5.583920 4.451494 27 H 3.349713 3.285094 3.097134 5.160087 3.157363 28 H 1.088400 5.033656 5.913525 6.688093 4.580631 29 H 1.086517 3.847411 5.087891 5.341351 3.070367 30 H 1.086914 4.654656 5.950647 5.971933 4.444413 31 H 6.035076 2.455078 1.088951 3.133346 3.299073 32 H 4.999600 2.542435 1.081019 3.984107 3.435125 33 H 5.848313 2.479993 1.089100 3.140109 4.060562 34 H 6.514546 2.467373 2.947548 1.088328 3.463979 35 H 6.076375 2.514863 3.390898 1.088332 4.002119 36 H 5.838320 2.552599 3.939080 1.086287 3.168086 37 H 3.662003 2.513493 4.080306 3.344460 1.088274 38 H 3.349261 2.519097 3.371445 4.041738 1.085573 39 H 4.861937 2.464551 3.329797 3.202288 1.088408 40 H 6.284190 7.568022 9.215109 7.594921 7.906911 41 H 6.505458 7.178984 8.961044 6.920067 7.329740 42 H 7.052056 7.327526 8.942114 6.934364 7.908545 16 17 18 19 20 16 C 0.000000 17 H 4.550966 0.000000 18 H 2.605021 2.422161 0.000000 19 H 2.600443 4.847157 4.115943 0.000000 20 H 4.553818 4.272751 4.844250 2.433623 0.000000 21 H 6.147847 3.582859 5.298114 4.752138 2.648608 22 H 7.918639 6.577253 7.872925 5.761493 3.651897 23 H 6.306045 5.740460 6.601763 4.053201 2.178912 24 H 7.189735 5.879806 7.157922 4.975179 2.643230 25 H 9.035610 6.365426 8.206510 7.444675 5.301039 26 H 9.046258 6.043491 8.088698 7.423223 5.068846 27 H 8.810061 5.381110 7.513872 7.598423 5.496760 28 H 7.074816 5.378721 6.547271 5.807113 4.416276 29 H 6.390239 3.920912 5.300037 5.659134 4.416522 30 H 5.326075 4.192349 4.963544 4.210324 3.234836 31 H 9.341686 5.097811 7.492867 8.626038 6.689763 32 H 9.128562 5.298927 7.637950 7.990519 5.799304 33 H 8.711955 5.005478 7.239333 7.670000 5.612890 34 H 7.820033 3.619690 5.709010 7.748914 6.435499 35 H 6.496404 2.938865 4.737724 6.287121 5.118013 36 H 6.304092 2.120343 4.032337 6.610574 5.732380 37 H 6.584509 2.496590 4.507574 6.602054 5.511080 38 H 7.841610 3.889687 6.040528 7.344819 5.763677 39 H 8.129020 3.698747 5.931609 8.036220 6.642818 40 H 1.078321 5.325625 3.543266 2.366271 4.606839 41 H 1.078097 4.567470 2.309450 3.580779 5.358332 42 H 1.079704 4.984611 3.052264 2.950009 4.922211 21 22 23 24 25 21 H 0.000000 22 H 4.021873 0.000000 23 H 3.610786 1.741427 0.000000 24 H 2.792045 1.746707 1.763734 0.000000 25 H 4.491681 2.774366 4.013588 3.769786 0.000000 26 H 3.535082 3.107184 4.241407 3.286988 1.747928 27 H 4.003315 4.032690 4.872424 4.433106 1.747485 28 H 4.832849 3.334573 3.368696 4.336354 2.913271 29 H 4.331026 4.434595 4.204136 4.895963 3.576414 30 H 4.191742 3.810685 3.004860 4.192058 4.151038 31 H 4.149982 6.700445 7.114639 6.121060 5.246243 32 H 3.430217 5.113374 5.780165 4.725644 3.651531 33 H 2.971906 5.816065 6.134935 4.892824 5.066144 34 H 4.212769 7.830954 7.627058 6.907607 6.974858 35 H 3.162453 7.120161 6.624422 5.945296 6.903142 36 H 4.108903 7.697088 7.164008 6.824636 7.095825 37 H 4.386810 6.433138 6.153901 6.285830 5.210655 38 H 4.343261 5.641821 5.842174 5.771766 3.827333 39 H 4.885332 7.100978 7.159685 6.915057 5.408049 40 H 6.573765 7.799189 6.123211 7.202325 9.125307 41 H 6.734478 8.578192 7.031463 7.951811 9.438684 42 H 6.403244 8.465199 6.839814 7.548376 9.691386 26 27 28 29 30 26 H 0.000000 27 H 1.758445 0.000000 28 H 4.170209 3.525470 0.000000 29 H 4.369141 3.281685 1.750029 0.000000 30 H 4.895469 4.382360 1.748753 1.757479 0.000000 31 H 4.022168 3.688903 6.687929 5.725259 6.774027 32 H 2.288126 2.341617 5.496482 4.929726 5.829643 33 H 3.534831 3.911071 6.547403 5.834964 6.454872 34 H 5.926111 5.480930 7.449771 6.098204 6.895512 35 H 5.838550 5.715866 7.090767 5.890152 6.239386 36 H 6.365379 5.742508 6.864785 5.363748 5.997137 37 H 5.222717 3.934685 4.500194 2.799465 4.080372 38 H 3.925638 2.379473 3.912802 2.593637 4.171939 39 H 5.115654 3.777026 5.565969 4.058840 5.507724 40 H 9.274374 9.099016 7.004861 6.562342 5.283525 41 H 9.525336 9.100044 7.345796 6.497195 5.621947 42 H 9.537492 9.421736 7.930235 7.233922 6.189546 31 32 33 34 35 31 H 0.000000 32 H 1.747026 0.000000 33 H 1.748244 1.754686 0.000000 34 H 2.727025 4.002489 3.084918 0.000000 35 H 3.700677 4.387289 3.196292 1.748363 0.000000 36 H 4.014109 4.879580 4.203724 1.741583 1.758038 37 H 4.299237 4.436406 4.917932 3.910354 4.224380 38 H 3.616355 3.327651 4.380390 4.400241 4.900812 39 H 3.132864 3.725207 4.293633 3.265056 4.250680 40 H 9.985010 9.606942 9.299704 8.665093 7.327956 41 H 9.577480 9.484676 9.129590 7.931796 6.770090 42 H 9.634935 9.506377 8.898577 7.948953 6.512445 36 37 38 39 40 36 H 0.000000 37 H 3.103148 0.000000 38 H 4.229468 1.751679 0.000000 39 H 3.238773 1.749628 1.748692 0.000000 40 H 7.192174 7.169743 8.300147 8.776280 0.000000 41 H 6.302940 6.475938 7.876068 8.051736 1.759041 42 H 6.492668 7.226430 8.500837 8.662840 1.771856 41 42 41 H 0.000000 42 H 1.770106 0.000000 Interatomic angles: C1-C2-N3=121.6309 C2-N3-C4=119.338 N3-C4-C5=121.313 C2-C1-C6=121.0061 C1-C6-C7=124.2776 C6-C7-Si8=106.8522 C7-Si8-C9=109.7971 C7-Si8-C10=113.9143 C9-Si8-C10=106.0261 C7-Si8-C11=108.5685 C9-Si8-C11=109.4951 C10-Si8-C11=108.9646 C6-C7-Si12=117.5402 Si8-C7-Si12=111.9277 C7-Si12-C13=108.7622 C7-Si12-C14=110.8989 C13-Si12-C14=104.4815 C7-Si12-C15=111.2924 C13-Si12-C15=112.3855 C14-Si12-C15=108.83 C2-N3-C16=120.5044 C4-N3-C16=120.1097 C2-C1-H17=117.8609 C6-C1-H17=121.1225 C1-C2-H18=121.5201 N3-C2-H18=116.8455 N3-C4-H19=116.7443 C5-C4-H19=121.9399 C4-C5-H20=118.3613 C6-C7-H21=106.9704 Si8-C7-H21=104.867 Si12-C7-H21=107.8634 Si8-C9-H22=108.5516 Si8-C9-H23=113.7839 H22-C9-H23=106.4029 Si8-C9-H24=112.5823 H22-C9-H24=106.7263 H23-C9-H24=108.3821 Si8-C10-H25=107.1518 Si8-C10-H26=112.2051 H25-C10-H26=106.9167 Si8-C10-H27=114.8278 H25-C10-H27=107.0637 H26-C10-H27=108.2629 Si8-C11-H28=109.1937 Si8-C11-H29=112.5117 H28-C11-H29=107.1513 Si8-C11-H30=112.7596 H28-C11-H30=107.0099 H29-C11-H30=107.9226 Si12-C13-H31=108.556 Si12-C13-H32=115.6042 H31-C13-H32=107.2377 Si12-C13-H33=110.3724 H31-C13-H33=106.7706 H32-C13-H33=107.9117 Si12-C14-H34=108.4066 Si12-C14-H35=111.9039 H34-C14-H35=106.8798 Si12-C14-H36=114.9119 H34-C14-H36=106.4265 H35-C14-H36=107.8866 Si12-C15-H37=112.7063 Si12-C15-H38=113.2844 H37-C15-H38=107.3745 Si12-C15-H39=109.0558 H37-C15-H39=106.99 H38-C15-H39=107.0995 N3-C16-H40=108.8658 N3-C16-H41=108.8818 H40-C16-H41=109.318 N3-C16-H42=109.1266 H40-C16-H42=110.381 H41-C16-H42=110.2354 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.509632 -1.147373 0.306205 2 6 0 -2.864170 -1.167326 0.481393 3 7 0 -3.647249 -0.178326 0.024992 4 6 0 -3.088846 0.854058 -0.635720 5 6 0 -1.743940 0.923119 -0.833187 6 6 0 -0.880813 -0.072475 -0.334570 7 6 0 0.602993 -0.012881 -0.646300 8 14 0 1.279178 1.678762 0.111415 9 6 0 0.827677 3.118237 -1.030620 10 6 0 3.148841 1.734702 0.302800 11 6 0 0.482870 1.941096 1.798610 12 14 0 1.690012 -1.526622 -0.119941 13 6 0 3.336460 -1.432820 -1.024575 14 6 0 0.915562 -3.154343 -0.711764 15 6 0 1.902271 -1.598977 1.750881 16 6 0 -5.131325 -0.244812 0.196118 17 1 0 -0.946847 -1.964943 0.688650 18 1 0 -3.351439 -1.978122 0.979557 19 1 0 -3.753815 1.606313 -1.003093 20 1 0 -1.354907 1.746981 -1.387767 21 1 0 0.696990 0.107174 -1.728169 22 1 0 1.509733 3.943253 -0.834076 23 1 0 -0.175199 3.504973 -0.872588 24 1 0 0.936311 2.866110 -2.083850 25 1 0 3.395794 2.688431 0.767580 26 1 0 3.660547 1.707960 -0.655035 27 1 0 3.565292 0.956987 0.932130 28 1 0 0.893858 2.841062 2.252224 29 1 0 0.677651 1.119811 2.482767 30 1 0 -0.593674 2.078376 1.738711 31 1 0 3.931001 -2.303899 -0.753360 32 1 0 3.935711 -0.557952 -0.814558 33 1 0 3.180725 -1.481535 -2.101382 34 1 0 1.711059 -3.885105 -0.844540 35 1 0 0.424392 -3.043086 -1.676565 36 1 0 0.202159 -3.598516 -0.023444 37 1 0 0.952817 -1.658664 2.279383 38 1 0 2.445034 -0.749800 2.154337 39 1 0 2.467277 -2.492394 2.010120 40 1 0 -5.511705 0.754912 0.332639 41 1 0 -5.355646 -0.834251 1.070494 42 1 0 -5.568716 -0.696986 -0.681372 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5691395 0.3077095 0.2344212 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1427.3050868702 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.66422380 A.U. after 11 cycles Convg = 0.6274D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000640367 -0.011400465 -0.000657265 2 6 0.000030568 -0.000090178 -0.000012421 3 7 -0.000118649 0.000039395 -0.000066531 4 6 -0.000010409 0.000025391 0.000026949 5 6 -0.000026005 0.000117973 0.000082045 6 6 0.002156099 0.021680112 0.001247188 7 6 -0.001265807 -0.018153586 -0.001131137 8 14 -0.000250822 -0.000140657 0.000050786 9 6 0.000015889 0.000082819 0.000028432 10 6 -0.000022322 0.000102582 0.000018247 11 6 0.000041538 0.000000189 0.000022544 12 14 0.000574623 0.007723743 0.000670890 13 6 -0.000124413 0.000172054 -0.000052454 14 6 -0.000084479 -0.000115537 0.000109107 15 6 0.000063978 0.000039538 -0.000060110 16 6 0.000053774 0.000036265 -0.000005108 17 1 -0.000077587 -0.000006694 -0.000125345 18 1 0.000001448 -0.000007757 0.000004082 19 1 0.000005565 0.000006324 0.000020993 20 1 -0.000038235 0.000125310 0.000016603 21 1 -0.000202855 0.000072207 -0.000015881 22 1 0.000033008 0.000020276 0.000018816 23 1 -0.000106269 -0.000054606 0.000076941 24 1 -0.000007907 0.000007833 0.000009678 25 1 -0.000013705 -0.000007869 0.000010191 26 1 -0.000051611 0.000016360 -0.000035432 27 1 -0.000086674 -0.000004418 -0.000010012 28 1 -0.000025943 -0.000013299 -0.000003308 29 1 -0.000099324 0.000020574 -0.000013663 30 1 -0.000014997 -0.000007912 -0.000013378 31 1 0.000028799 0.000064271 -0.000030361 32 1 0.000074993 -0.000179985 -0.000044998 33 1 0.000088607 -0.000120967 -0.000011023 34 1 0.000036054 0.000013782 -0.000025491 35 1 0.000038539 -0.000028446 0.000050589 36 1 -0.000078533 0.000059232 -0.000081245 37 1 -0.000016809 -0.000026728 -0.000007608 38 1 0.000143356 0.000010871 -0.000032450 39 1 -0.000048108 -0.000032175 -0.000028808 40 1 -0.000011563 -0.000037990 0.000036949 41 1 -0.000000946 0.000000199 -0.000012708 42 1 0.000037499 -0.000008032 -0.000024293 ------------------------------------------------------------------- Cartesian Forces: Max 0.021680112 RMS 0.002817778 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000067( 1) 3 N 2 -0.000053( 2) 1 0.000259( 42) 4 C 3 -0.000128( 3) 2 0.000108( 43) 1 0.001376( 82) 0 5 C 4 -0.000102( 4) 3 -0.000147( 44) 2 0.000523( 83) 0 6 C 1 0.000072( 5) 2 0.000596( 45) 3 0.001397( 84) 0 7 C 6 -0.000144( 6) 1 -0.000740( 46) 2 0.000611( 85) 0 8 Si 7 -0.000384( 7) 6 -0.000074( 47) 1 0.001993( 86) 0 9 C 8 -0.000033( 8) 7 -0.000535( 48) 6 0.000650( 87) 0 10 C 8 0.000011( 9) 7 -0.000713( 49) 6 -0.000340( 88) 0 11 C 8 0.000023( 10) 7 -0.000303( 50) 6 0.000313( 89) 0 12 Si 7 -0.000198( 11) 6 0.001348( 51) 1 0.024453( 90) 0 13 C 12 0.000124( 12) 7 -0.000358( 52) 6 0.000698( 91) 0 14 C 12 0.000019( 13) 7 0.000176( 53) 6 -0.000342( 92) 0 15 C 12 -0.000068( 14) 7 -0.000297( 54) 6 -0.000819( 93) 0 16 C 3 -0.000007( 15) 2 0.000162( 55) 1 -0.000094( 94) 0 17 H 1 0.000127( 16) 2 0.000150( 56) 3 -0.000013( 95) 0 18 H 2 0.000001( 17) 1 0.000009( 57) 6 0.000013( 96) 0 19 H 4 0.000017( 18) 3 -0.000029( 58) 2 -0.000011( 97) 0 20 H 5 -0.000037( 19) 4 -0.000002( 59) 3 -0.000225( 98) 0 21 H 7 -0.000053( 20) 6 0.000050( 60) 1 -0.000410( 99) 0 22 H 9 -0.000006( 21) 8 0.000088( 61) 7 0.000001( 100) 0 23 H 9 0.000049( 22) 8 -0.000273( 62) 7 0.000013( 101) 0 24 H 9 0.000003( 23) 8 -0.000014( 63) 7 0.000024( 102) 0 25 H 10 -0.000003( 24) 8 -0.000013( 64) 7 0.000034( 103) 0 26 H 10 0.000014( 25) 8 0.000069( 65) 7 -0.000102( 104) 0 27 H 10 0.000085( 26) 8 -0.000037( 66) 7 0.000019( 105) 0 28 H 11 -0.000001( 27) 8 0.000036( 67) 7 -0.000046( 106) 0 29 H 11 0.000094( 28) 8 -0.000072( 68) 7 -0.000038( 107) 0 30 H 11 -0.000017( 29) 8 0.000022( 69) 7 0.000015( 108) 0 31 H 13 -0.000002( 30) 12 0.000118( 70) 7 0.000099( 109) 0 32 H 13 0.000179( 31) 12 -0.000167( 71) 7 0.000070( 110) 0 33 H 13 -0.000069( 32) 12 0.000036( 72) 7 0.000255( 111) 0 34 H 14 0.000002( 33) 12 -0.000045( 73) 7 -0.000079( 112) 0 35 H 14 0.000016( 34) 12 -0.000066( 74) 7 -0.000114( 113) 0 36 H 14 -0.000029( 35) 12 0.000157( 75) 7 -0.000182( 114) 0 37 H 15 0.000005( 36) 12 0.000066( 76) 7 0.000002( 115) 0 38 H 15 0.000074( 37) 12 -0.000253( 77) 7 0.000061( 116) 0 39 H 15 0.000051( 38) 12 0.000077( 78) 7 0.000026( 117) 0 40 H 16 0.000024( 39) 3 0.000061( 79) 2 -0.000074( 118) 0 41 H 16 -0.000003( 40) 3 -0.000025( 80) 2 -0.000002( 119) 0 42 H 16 -0.000013( 41) 3 -0.000045( 81) 2 -0.000072( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.024453020 RMS 0.002260776 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 13 out of a maximum of 130 on scan point 20 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 11 12 13 Trust test= 8.53D-01 RLast= 1.02D-01 DXMaxT set to 4.00D-01 Eigenvalues --- 0.00042 0.00140 0.00334 0.00343 0.00582 Eigenvalues --- 0.00779 0.01675 0.03609 0.03880 0.04200 Eigenvalues --- 0.05286 0.06364 0.07815 0.07986 0.08086 Eigenvalues --- 0.08216 0.08311 0.08383 0.08408 0.08945 Eigenvalues --- 0.09051 0.09282 0.09507 0.09684 0.10001 Eigenvalues --- 0.10689 0.11798 0.13119 0.13826 0.16158 Eigenvalues --- 0.17209 0.17803 0.18320 0.18517 0.18755 Eigenvalues --- 0.18959 0.19590 0.19901 0.20036 0.20178 Eigenvalues --- 0.20681 0.21798 0.22046 0.22759 0.23275 Eigenvalues --- 0.23623 0.24510 0.27122 0.28435 0.29510 Eigenvalues --- 0.30039 0.30191 0.30373 0.30750 0.31205 Eigenvalues --- 0.31727 0.31765 0.32014 0.32510 0.32708 Eigenvalues --- 0.33149 0.33344 0.33395 0.33727 0.33932 Eigenvalues --- 0.34160 0.34261 0.34726 0.35118 0.35186 Eigenvalues --- 0.35676 0.36404 0.36622 0.37444 0.37624 Eigenvalues --- 0.38187 0.38398 0.38414 0.38430 0.38466 Eigenvalues --- 0.38500 0.38528 0.38555 0.38623 0.38640 Eigenvalues --- 0.38694 0.38876 0.39140 0.39290 0.39400 Eigenvalues --- 0.39562 0.39998 0.40216 0.40631 0.40833 Eigenvalues --- 0.41176 0.41256 0.41309 0.41343 0.41612 Eigenvalues --- 0.43315 0.44741 0.46712 0.47276 0.49134 Eigenvalues --- 0.51406 0.51788 0.54047 0.56292 0.58242 Eigenvalues --- 0.61628 0.68755 0.74485 0.79395 0.84004 Eigenvalues --- 1.16309 2.15603 3.50432 24.157741000.00000 RFO step: Lambda=-7.18124615D-05. Quartic linear search produced a step of -0.15555. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.58130 0.00007 0.00014 -0.00069 -0.00055 2.58075 r2 2.53508 -0.00005 -0.00019 0.00082 0.00063 2.53571 r3 2.54529 -0.00013 0.00019 -0.00073 -0.00054 2.54475 r4 2.57207 -0.00010 -0.00015 0.00061 0.00046 2.57253 r5 2.64657 0.00007 -0.00022 0.00071 0.00049 2.64706 r6 2.86741 -0.00014 -0.00030 -0.00094 -0.00124 2.86617 r7 3.72857 -0.00038 0.00035 -0.00100 -0.00065 3.72792 r8 3.57562 -0.00003 -0.00012 0.00142 0.00131 3.57693 r9 3.55319 0.00001 0.00010 0.00001 0.00011 3.55329 r10 3.56029 0.00002 -0.00003 -0.00023 -0.00026 3.56003 r11 3.65948 -0.00020 -0.00017 -0.00180 -0.00197 3.65751 r12 3.55447 0.00012 0.00023 0.00157 0.00180 3.55627 r13 3.58526 0.00002 -0.00008 0.00035 0.00027 3.58552 r14 3.56065 -0.00007 0.00003 -0.00042 -0.00039 3.56026 r15 2.82587 -0.00001 -0.00001 0.00016 0.00015 2.82602 r16 2.01006 0.00013 -0.00003 0.00052 0.00049 2.01055 r17 2.02032 0.00000 -0.00004 0.00021 0.00017 2.02049 r18 2.02036 0.00002 0.00004 -0.00015 -0.00011 2.02025 r19 2.01560 -0.00004 0.00005 0.00036 0.00040 2.01600 r20 2.06464 -0.00005 -0.00008 -0.00117 -0.00125 2.06339 r21 2.05666 -0.00001 0.00003 -0.00031 -0.00028 2.05638 r22 2.05303 0.00005 -0.00002 0.00056 0.00054 2.05357 r23 2.05682 0.00000 -0.00004 -0.00005 -0.00009 2.05673 r24 2.05851 0.00000 0.00001 -0.00002 -0.00001 2.05850 r25 2.05277 0.00001 -0.00004 0.00016 0.00013 2.05290 r26 2.04783 0.00008 -0.00003 0.00016 0.00013 2.04796 r27 2.05678 0.00000 -0.00002 0.00018 0.00016 2.05694 r28 2.05322 0.00009 0.00005 -0.00070 -0.00065 2.05257 r29 2.05397 -0.00002 -0.00002 0.00033 0.00032 2.05428 r30 2.05782 0.00000 -0.00005 -0.00028 -0.00033 2.05749 r31 2.04283 0.00018 0.00013 0.00133 0.00146 2.04429 r32 2.05810 -0.00007 -0.00008 -0.00076 -0.00084 2.05726 r33 2.05664 0.00000 0.00002 -0.00010 -0.00009 2.05656 r34 2.05665 0.00002 0.00004 -0.00004 0.00001 2.05665 r35 2.05278 -0.00003 -0.00010 0.00036 0.00026 2.05304 r36 2.05654 0.00000 0.00006 0.00005 0.00011 2.05665 r37 2.05144 0.00007 -0.00002 0.00011 0.00009 2.05152 r38 2.05679 0.00005 -0.00001 0.00004 0.00003 2.05682 r39 2.03773 0.00002 0.00003 -0.00042 -0.00039 2.03735 r40 2.03731 0.00000 -0.00006 0.00027 0.00021 2.03752 r41 2.04034 -0.00001 0.00003 0.00013 0.00016 2.04051 a1 2.12286 0.00026 0.00001 -0.00012 -0.00010 2.12276 a2 2.08284 0.00011 0.00002 0.00027 0.00028 2.08312 a3 2.11731 -0.00015 -0.00003 -0.00014 -0.00017 2.11714 a4 2.11195 0.00060 0.00001 -0.00033 -0.00032 2.11164 a5 2.16905 -0.00074 0.00025 -0.00022 0.00003 2.16909 a6 1.86492 -0.00007 0.00006 -0.00844 -0.00838 1.85655 a7 1.91632 -0.00053 0.00036 -0.00091 -0.00055 1.91577 a8 1.98818 -0.00071 -0.00025 -0.00411 -0.00435 1.98383 a9 1.89488 -0.00030 -0.00014 0.00118 0.00104 1.89592 a10 2.05146 0.00135 0.00004 0.00161 0.00165 2.05311 a11 1.89826 -0.00036 -0.00025 -0.00409 -0.00433 1.89392 a12 1.93555 0.00018 0.00043 0.00305 0.00348 1.93903 a13 1.94242 -0.00030 -0.00010 -0.00049 -0.00059 1.94183 a14 2.10320 0.00016 0.00073 -0.00320 -0.00247 2.10073 a15 2.05706 0.00015 -0.00004 0.00085 0.00080 2.05786 a16 2.12093 0.00001 -0.00012 0.00066 0.00054 2.12147 a17 2.03757 -0.00003 -0.00012 0.00045 0.00033 2.03790 a18 2.06580 0.00000 0.00007 0.00064 0.00070 2.06650 a19 1.86699 0.00005 0.00048 0.00389 0.00437 1.87135 a20 1.89458 0.00009 -0.00053 0.00298 0.00244 1.89702 a21 1.98590 -0.00027 0.00057 -0.01183 -0.01125 1.97465 a22 1.96493 -0.00001 0.00000 0.00644 0.00644 1.97138 a23 1.87015 -0.00001 -0.00015 0.00128 0.00113 1.87128 a24 1.95835 0.00007 0.00004 0.00177 0.00181 1.96016 a25 2.00412 -0.00004 0.00018 -0.00212 -0.00194 2.00218 a26 1.90579 0.00004 0.00013 -0.00077 -0.00065 1.90514 a27 1.96370 -0.00007 -0.00028 0.00312 0.00285 1.96655 a28 1.96803 0.00002 0.00009 -0.00213 -0.00204 1.96599 a29 1.89466 0.00012 0.00031 0.00452 0.00484 1.89950 a30 2.01767 -0.00017 -0.00045 -0.00495 -0.00540 2.01227 a31 1.92636 0.00004 0.00016 0.00071 0.00086 1.92722 a32 1.89205 -0.00005 -0.00035 0.00040 0.00005 1.89211 a33 1.95309 -0.00007 -0.00046 0.00219 0.00174 1.95483 a34 2.00559 0.00016 0.00089 -0.00338 -0.00249 2.00310 a35 1.96710 0.00007 -0.00002 -0.00022 -0.00023 1.96686 a36 1.97719 -0.00025 -0.00007 -0.00056 -0.00064 1.97655 a37 1.90338 0.00008 0.00007 0.00033 0.00040 1.90378 a38 1.90007 0.00006 0.00005 -0.00039 -0.00034 1.89973 a39 1.90035 -0.00002 -0.00008 0.00023 0.00015 1.90050 a40 1.90462 -0.00005 0.00002 0.00021 0.00023 1.90485 d1 0.01305 0.00138 -0.00003 0.00257 0.00254 0.01559 d2 -0.01625 0.00052 0.00003 -0.00284 -0.00280 -0.01905 d3 0.02498 0.00140 -0.00005 0.00353 0.00348 0.02846 d4 3.21187 0.00061 -0.00015 0.00262 0.00246 3.21433 d6 4.91097 0.00065 -0.00218 0.02538 0.02320 4.93417 d7 2.83885 -0.00034 -0.00215 0.01873 0.01658 2.85543 d8 0.71652 0.00031 -0.00164 0.01796 0.01632 0.73285 d10 2.86657 0.00070 -0.00012 -0.00211 -0.00223 2.86434 d11 0.87067 -0.00034 -0.00023 -0.00964 -0.00987 0.86081 d12 5.03666 -0.00082 0.00005 -0.00833 -0.00828 5.02838 d13 3.11078 -0.00009 -0.00112 -0.00723 -0.00835 3.10243 d14 3.14629 -0.00001 -0.00004 0.00004 0.00000 3.14629 d15 3.15439 0.00001 0.00002 0.00277 0.00279 3.15719 d16 3.11489 -0.00001 0.00005 -0.00387 -0.00382 3.11107 d17 3.11041 -0.00023 0.00010 -0.00436 -0.00426 3.10615 d18 8.40181 -0.00041 0.00151 0.01057 0.01208 8.41389 d19 3.52784 0.00000 -0.00292 0.05558 0.05267 3.58050 d20 1.46388 0.00001 -0.00267 0.05990 0.05723 1.52110 d21 5.58606 0.00002 -0.00327 0.06074 0.05747 5.64353 d22 3.18558 0.00003 0.00078 -0.00399 -0.00321 3.18237 d23 1.14253 -0.00010 0.00083 -0.00652 -0.00568 1.13685 d24 5.25835 0.00002 0.00071 -0.00462 -0.00391 5.25444 d25 3.08273 -0.00005 -0.00014 0.00526 0.00512 3.08785 d26 1.00867 -0.00004 -0.00005 0.00397 0.00392 1.01259 d27 5.15641 0.00002 0.00003 0.00308 0.00311 5.15952 d28 3.17617 0.00010 0.00598 -0.00099 0.00499 3.18116 d29 1.07310 0.00007 0.00603 -0.00218 0.00385 1.07695 d30 5.21297 0.00026 0.00640 0.00344 0.00984 5.22282 d31 2.66926 -0.00008 0.00436 -0.04006 -0.03570 2.63356 d32 0.61637 -0.00011 0.00489 -0.04164 -0.03675 0.57962 d33 4.74432 -0.00018 0.00472 -0.04173 -0.03700 4.70732 d34 1.01292 0.00000 -0.00250 0.02813 0.02563 1.03855 d35 -1.11941 0.00006 -0.00240 0.02826 0.02586 -1.09355 d36 3.08397 0.00003 -0.00257 0.02808 0.02551 3.10949 d37 -3.72108 -0.00007 -0.00142 0.15121 0.14980 -3.57128 d38 0.48341 0.00000 -0.00113 0.15345 0.15232 0.63573 d39 -1.61737 -0.00007 -0.00101 0.14942 0.14840 -1.46897 d5 10.35455 0.00199 0.00173 0.01792 0.01965 10.37420 d9 6.28319 0.02445 0.00000 0.00000 0.00000 6.28319 Item Value Threshold Converged? Maximum Force 0.001993 0.002500 YES RMS Force 0.000360 0.001667 YES Maximum Displacement 0.152323 0.010000 NO RMS Displacement 0.026706 0.006667 NO Predicted change in Energy=-4.657633D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.365677( 1) 3 3 N 2 1.341838( 2) 1 121.625( 42) 4 4 C 3 1.346626( 3) 2 119.354( 43) 1 0.893( 82) 0 5 5 C 4 1.361324( 4) 3 121.303( 44) 2 -1.092( 83) 0 6 6 C 1 1.400766( 5) 2 120.988( 45) 3 1.631( 84) 0 7 7 C 6 1.516713( 6) 1 124.279( 46) 2 184.168( 85) 0 8 8 Si 7 1.972729( 7) 6 106.372( 47) 1 594.398( 86) 0 9 9 C 8 1.892829( 8) 7 109.765( 48) 6 282.707( 87) 0 10 10 C 8 1.880322( 9) 7 113.665( 49) 6 163.604( 88) 0 11 11 C 8 1.883889( 10) 7 108.628( 50) 6 41.989( 89) 0 12 12 Si 7 1.935470( 11) 6 117.635( 51) 1 360.000( 90) 0 13 13 C 12 1.881897( 12) 7 108.514( 52) 6 164.114( 91) 0 14 14 C 12 1.897378( 13) 7 111.098( 53) 6 49.321( 92) 0 15 15 C 12 1.884008( 14) 7 111.259( 54) 6 288.105( 93) 0 16 16 C 3 1.495467( 15) 2 120.363( 55) 1 177.756( 94) 0 17 17 H 1 1.063937( 16) 2 117.907( 56) 3 180.269( 95) 0 18 18 H 2 1.069196( 17) 1 121.551( 57) 6 180.894( 96) 0 19 19 H 4 1.069070( 18) 3 116.763( 58) 2 178.251( 97) 0 20 20 H 5 1.066823( 19) 4 118.402( 59) 3 177.969( 98) 0 21 21 H 7 1.091899( 20) 6 107.221( 60) 1 482.080( 99) 0 22 22 H 9 1.088191( 21) 8 108.692( 61) 7 205.148(100) 0 23 23 H 9 1.086700( 22) 8 113.139( 62) 7 87.153(101) 0 24 24 H 9 1.088373( 23) 8 112.952( 63) 7 323.350(102) 0 25 25 H 10 1.089310( 24) 8 107.217( 64) 7 182.336(103) 0 26 26 H 10 1.086348( 25) 8 112.309( 65) 7 65.136(104) 0 27 27 H 10 1.083733( 26) 8 114.717( 66) 7 301.057(105) 0 28 28 H 11 1.088487( 27) 8 109.157( 67) 7 176.921(106) 0 29 29 H 11 1.086175( 28) 8 112.675( 68) 7 58.017(107) 0 30 30 H 11 1.087081( 29) 8 112.643( 69) 7 295.619(108) 0 31 31 H 13 1.088777( 30) 12 108.833( 70) 7 182.267(109) 0 32 32 H 13 1.081793( 31) 12 115.295( 71) 7 61.705(110) 0 33 33 H 13 1.088656( 32) 12 110.422( 72) 7 299.245(111) 0 34 34 H 14 1.088282( 33) 12 108.410( 73) 7 150.892(112) 0 35 35 H 14 1.088335( 34) 12 112.003( 74) 7 33.210(113) 0 36 36 H 14 1.086424( 35) 12 114.769( 75) 7 269.709(114) 0 37 37 H 15 1.088332( 36) 12 112.693( 76) 7 59.505(115) 0 38 38 H 15 1.085620( 37) 12 113.248( 77) 7 -62.656(116) 0 39 39 H 15 1.088424( 38) 12 109.078( 78) 7 178.161(117) 0 40 40 H 16 1.078117( 39) 3 108.846( 79) 2 -204.619(118) 0 41 41 H 16 1.078209( 40) 3 108.890( 80) 2 36.425(119) 0 42 42 H 16 1.079790( 41) 3 109.140( 81) 2 -84.166(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.365677 3 7 0 1.142573 0.000000 2.069278 4 6 0 2.320046 0.018300 1.416113 5 6 0 2.374472 0.014643 0.055883 6 6 0 1.200358 -0.034169 -0.721192 7 6 0 1.291707 0.054349 -2.232562 8 14 0 2.321433 -1.522175 -2.820690 9 6 0 4.164832 -1.240025 -2.496537 10 6 0 2.153429 -1.891378 -4.656739 11 6 0 1.742823 -3.020417 -1.836049 12 14 0 -0.362067 0.225571 -3.223399 13 6 0 0.043979 0.798449 -4.969387 14 6 0 -1.451980 1.600356 -2.500834 15 6 0 -1.336714 -1.386682 -3.209603 16 6 0 1.110158 0.050516 3.563540 17 1 0 -0.940200 0.004416 -0.497962 18 1 0 -0.911066 0.011719 1.925142 19 1 0 3.203636 0.046680 2.017257 20 1 0 3.331114 0.062975 -0.413810 21 1 0 1.921015 0.914892 -2.468529 22 1 0 4.738485 -1.853642 -3.188315 23 1 0 4.472542 -1.534280 -1.496714 24 1 0 4.472315 -0.209485 -2.663861 25 1 0 2.724393 -2.797179 -4.857034 26 1 0 2.577838 -1.106031 -5.275819 27 1 0 1.139009 -2.074748 -4.991112 28 1 0 2.266810 -3.905688 -2.191768 29 1 0 0.679445 -3.210650 -1.949261 30 1 0 1.955530 -2.930663 -0.773766 31 1 0 -0.885587 0.935368 -5.519472 32 1 0 0.661965 0.122863 -5.545540 33 1 0 0.541840 1.766299 -4.945475 34 1 0 -2.057858 2.016240 -3.303524 35 1 0 -0.860424 2.418733 -2.094888 36 1 0 -2.144744 1.274247 -1.730089 37 1 0 -1.595412 -1.712327 -2.203871 38 1 0 -0.814650 -2.207147 -3.692155 39 1 0 -2.271951 -1.241639 -3.747155 40 1 0 2.021037 -0.380802 3.946426 41 1 0 0.269684 -0.526708 3.914184 42 1 0 1.019670 1.078567 3.881140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365677 0.000000 3 N 2.363765 1.341838 0.000000 4 C 2.718147 2.320666 1.346626 0.000000 5 C 2.375175 2.711806 2.360413 1.361324 0.000000 6 C 1.400766 2.407706 2.791278 2.413406 1.408819 7 C 2.579882 3.823451 4.304768 3.790991 2.531983 8 Si 3.957570 5.023120 5.255333 4.508167 3.261793 9 C 5.011605 5.813792 5.614123 4.505047 3.360718 10 C 5.468070 6.669637 7.059635 6.368216 5.088279 11 C 3.940992 4.734067 4.973409 4.488156 3.631800 12 Si 3.251504 4.608860 5.507019 5.362999 4.276310 13 C 5.033315 6.385334 7.168489 6.823762 5.594541 14 C 3.305080 4.429367 5.493521 5.663352 4.867548 15 C 3.743159 4.964159 5.994692 6.061610 5.138094 16 C 3.732803 2.462845 1.495467 2.465017 3.728731 17 H 1.063937 2.087377 3.305856 3.780619 3.360640 18 H 2.129870 1.069196 2.058724 3.270968 3.780066 19 H 3.786131 3.269560 2.062248 1.069070 2.129678 20 H 3.357309 3.777150 3.310499 2.091142 1.066823 21 H 3.258981 4.385026 4.694112 4.006688 2.718221 22 H 6.004547 6.828475 6.633917 5.527547 4.427625 23 H 4.959617 5.527289 5.114588 3.940597 3.035064 24 H 5.209764 6.023509 5.790826 4.618478 3.442119 25 H 6.231959 7.346337 7.635455 6.887874 5.671467 26 H 5.975183 7.209578 7.565299 6.790621 5.452001 27 H 5.523868 6.783117 7.358920 6.843116 5.600364 28 H 5.019629 5.748760 5.888533 5.330790 4.520234 29 H 3.817006 4.664625 5.164438 4.944030 4.158874 30 H 3.607159 4.121905 4.163242 3.691182 3.088471 31 H 5.667782 7.004602 7.910593 7.695417 6.523826 32 H 5.586260 6.943933 7.630959 7.157149 5.858355 33 H 5.279311 6.576020 7.258613 6.832812 5.607176 34 H 4.383295 5.486477 6.570767 6.740384 5.910800 35 H 3.313481 4.308840 5.215606 5.310800 4.568372 36 H 3.035925 3.975852 5.183180 5.604493 5.019922 37 H 3.214724 4.268381 5.356158 5.606261 4.883533 38 H 4.378031 5.578244 6.472737 6.393225 5.399503 39 H 4.554624 5.731010 6.857954 7.023761 6.134377 40 H 4.450155 3.299980 2.107224 2.578986 3.926528 41 H 3.958660 2.616303 2.107850 3.277403 4.428282 42 H 4.155271 2.920717 2.112168 2.981862 4.195237 6 7 8 9 10 6 C 0.000000 7 C 1.516713 0.000000 8 Si 2.806932 1.972729 0.000000 9 C 3.659787 3.162267 1.892829 0.000000 10 C 4.454896 3.225687 1.880322 3.022661 0.000000 11 C 3.233396 3.132876 1.883889 3.077688 3.065880 12 Si 2.961364 1.935470 3.227687 4.813431 3.586594 13 C 4.480806 3.098503 3.897305 5.220325 3.432593 14 C 3.587993 3.160684 4.908274 6.294153 5.462518 15 C 3.802396 3.152741 3.681257 5.549502 3.811826 16 C 4.286518 5.798946 6.685727 6.908043 8.510720 17 H 2.152513 2.827144 4.285301 5.621769 5.519059 18 H 3.385749 4.705372 5.943467 6.847104 7.505602 19 H 3.393930 4.660096 5.161911 4.791016 7.028601 20 H 2.155004 2.732602 3.053724 2.594349 4.817560 21 H 2.115005 1.091899 2.494724 3.111136 3.566151 22 H 4.681402 4.053909 2.467217 1.088191 2.973250 23 H 3.682249 3.630830 2.525931 1.086700 3.935933 24 H 3.809252 3.220543 2.524687 1.088373 3.489637 25 H 5.202125 4.131787 2.436126 3.173569 1.089310 26 H 4.877598 3.501718 2.503313 3.203266 1.086348 27 H 4.732858 3.487975 2.532626 4.009398 1.083733 28 H 4.276514 4.078527 2.465697 3.286506 3.185339 29 H 3.445219 3.333967 2.511266 4.041137 3.353139 30 H 2.993782 3.388074 2.511498 3.272187 4.024520 31 H 5.321152 4.039874 4.858798 6.275126 4.239153 32 H 4.856836 3.372994 3.589538 4.839830 2.659247 33 H 4.638954 3.294385 4.300666 5.306727 4.007392 34 H 4.635578 4.026855 5.650814 7.069396 5.902170 35 H 3.485770 3.200146 5.116812 6.229048 5.850081 36 H 3.730889 3.681009 5.381090 6.835186 6.087755 37 H 3.582023 3.384882 3.969673 5.786980 4.483574 38 H 4.196273 3.417823 3.326207 5.211532 3.136818 39 H 4.761446 4.083287 4.694275 6.557150 4.564371 40 H 4.751876 6.237080 6.869267 6.844405 8.735778 41 H 4.753468 6.258166 7.110497 7.535140 8.880966 42 H 4.738385 6.204867 7.305681 7.479483 9.110508 11 12 13 14 15 11 C 0.000000 12 Si 4.109956 0.000000 13 C 5.223755 1.881897 0.000000 14 C 5.656875 1.897378 2.995781 0.000000 15 C 3.746904 1.884008 3.126972 3.072138 0.000000 16 C 6.243913 6.946987 8.631743 6.763371 7.343581 17 H 4.258955 2.794845 4.646799 2.611597 3.073333 18 H 5.512125 5.182143 7.004683 4.733457 5.338755 19 H 5.137025 6.341192 7.704660 6.670968 7.070316 20 H 3.748698 4.643255 5.665639 5.440331 5.630860 21 H 3.989792 2.501491 3.129076 3.442092 4.056998 22 H 3.487690 5.508175 5.678397 7.122120 6.093156 23 H 3.126518 5.426966 6.092065 6.777474 6.058319 24 H 4.004590 4.886063 5.093284 6.196723 5.952180 25 H 3.184285 4.618660 4.486177 6.506311 4.603925 26 H 4.024194 3.824740 3.184554 5.591467 4.435282 27 H 3.348627 3.266421 3.074869 5.140145 3.126725 28 H 1.088487 5.004254 5.897885 6.651424 4.512955 29 H 1.086175 3.809959 5.059432 5.290839 2.996701 30 H 1.087081 4.618850 5.929885 5.926552 4.376762 31 H 6.010356 2.459642 1.088777 3.142481 3.306195 32 H 4.980841 2.539986 1.081793 3.990236 3.424915 33 H 5.832970 2.481217 1.088656 3.158975 4.059989 34 H 6.478161 2.467513 2.945477 1.088282 3.479763 35 H 6.035581 2.516318 3.421405 1.088335 3.993823 36 H 5.793837 2.551007 3.938267 1.086424 3.149987 37 H 3.604193 2.513171 4.079177 3.329058 1.088332 38 H 3.263005 2.518468 3.376710 4.040113 1.085620 39 H 4.789027 2.464687 3.319540 3.209767 1.088424 40 H 6.362545 7.579793 9.208209 7.586435 7.968377 41 H 6.438470 7.204868 8.984699 6.974309 7.353122 42 H 7.071835 7.287748 8.908550 6.863739 7.868203 16 17 18 19 20 16 C 0.000000 17 H 4.549933 0.000000 18 H 2.602153 2.423289 0.000000 19 H 2.602625 4.847627 4.115881 0.000000 20 H 4.555449 4.272545 4.844524 2.434461 0.000000 21 H 6.147397 3.591470 5.304785 4.745649 2.633631 22 H 7.897982 6.552698 7.845026 5.750214 3.654038 23 H 6.278803 5.715144 6.563721 4.056790 2.242044 24 H 7.081823 5.833712 7.077335 4.856751 2.537578 25 H 9.034445 6.346629 8.191727 7.454736 5.318913 26 H 9.034708 6.036357 8.079334 7.410082 5.056988 27 H 8.814740 5.369770 7.509375 7.607915 5.506985 28 H 7.079051 5.333180 6.511061 5.849337 4.477070 29 H 6.419633 3.881516 5.284353 5.719703 4.483924 30 H 5.330507 4.132313 4.915189 4.267570 3.314162 31 H 9.341685 5.107370 7.501737 8.620545 6.679029 32 H 9.120386 5.297076 7.635304 7.978834 5.784686 33 H 8.698864 5.008099 7.238429 7.649960 5.587249 34 H 7.813895 3.628743 5.715958 7.737777 6.419245 35 H 6.442783 2.895767 4.685821 6.249236 5.093586 36 H 6.333594 2.140452 4.059144 6.644900 5.760625 37 H 6.609898 2.507317 4.526523 6.628944 5.534138 38 H 7.838816 3.887112 6.040420 7.336466 5.752248 39 H 8.158099 3.726053 5.966394 8.054208 6.648875 40 H 1.078117 5.354428 3.582860 2.302819 4.574374 41 H 1.078209 4.605751 2.374945 3.540506 5.334005 42 H 1.079790 4.916444 2.948192 3.050993 4.982047 21 22 23 24 25 21 H 0.000000 22 H 4.015098 0.000000 23 H 3.667855 1.741905 0.000000 24 H 2.794908 1.746182 1.765592 0.000000 25 H 4.486630 2.780549 3.992830 3.815941 0.000000 26 H 3.520856 3.095964 4.249110 3.348905 1.748382 27 H 3.989099 4.031774 4.859565 4.472833 1.747378 28 H 4.840884 3.363506 3.312390 4.330016 2.922639 29 H 4.339496 4.455618 4.171642 4.889121 3.578815 30 H 4.202584 3.838601 2.967808 4.160706 4.157168 31 H 4.145563 6.696496 7.140819 6.178376 5.234758 32 H 3.417677 5.106965 5.801690 4.788872 3.640645 33 H 2.960115 5.814071 6.183704 4.955615 5.059318 34 H 4.212079 7.821735 7.649633 6.928649 6.960771 35 H 3.183952 7.127171 6.665182 5.972384 6.905514 36 H 4.147870 7.699933 7.192410 6.845354 7.075507 37 H 4.397452 6.411502 6.111615 6.267970 5.184294 38 H 4.327615 5.587140 5.764296 5.744566 3.772256 39 H 4.885333 7.059254 7.116060 6.908255 5.349298 40 H 6.545263 7.775494 6.080144 7.052234 9.156118 41 H 6.748639 8.495671 6.925101 7.812388 9.386954 42 H 6.415411 8.509091 6.904390 7.511116 9.709953 26 27 28 29 30 26 H 0.000000 27 H 1.757754 0.000000 28 H 4.176863 3.529958 0.000000 29 H 4.370274 3.279379 1.749747 0.000000 30 H 4.897451 4.380103 1.748799 1.757434 0.000000 31 H 4.027653 3.665917 6.666862 5.690799 6.748324 32 H 2.292051 2.316129 5.482019 4.903655 5.810951 33 H 3.536198 3.887459 6.536808 5.810874 6.439187 34 H 5.926905 5.459313 7.416737 6.053696 6.854109 35 H 5.862076 5.707646 7.056010 5.838010 6.187973 36 H 6.367159 5.712537 6.819581 5.304562 5.950468 37 H 5.217325 3.921367 4.441592 2.735831 4.017304 38 H 3.902489 2.349809 3.825127 2.505397 4.088321 39 H 5.086812 3.725070 5.487872 3.977457 5.437411 40 H 9.267458 9.139311 7.082559 6.675854 5.365286 41 H 9.493121 9.080553 7.258696 6.461536 5.531542 42 H 9.542025 9.416713 7.954770 7.246151 6.214331 31 32 33 34 35 31 H 0.000000 32 H 1.748074 0.000000 33 H 1.748562 1.753680 0.000000 34 H 2.730006 4.001119 3.084948 0.000000 35 H 3.732129 4.415393 3.243126 1.748327 0.000000 36 H 4.007461 4.874523 4.218834 1.741781 1.758524 37 H 4.302017 4.430624 4.917833 3.914755 4.197350 38 H 3.635866 3.323308 4.381684 4.419683 4.894091 39 H 3.130890 3.701880 4.289649 3.294909 4.256844 40 H 9.989194 9.601988 9.266281 8.657076 7.255183 41 H 9.615934 9.490111 9.155627 7.998709 6.786878 42 H 9.592811 9.481752 8.866252 7.872090 6.406536 36 37 38 39 40 36 H 0.000000 37 H 3.073412 0.000000 38 H 4.211764 1.751977 0.000000 39 H 3.227138 1.749565 1.748987 0.000000 40 H 7.232962 7.257948 8.350124 8.852229 0.000000 41 H 6.397712 6.504988 7.864861 8.103527 1.757715 42 H 6.444974 7.187148 8.456680 8.626065 1.771089 41 42 41 H 0.000000 42 H 1.772139 0.000000 Interatomic angles: C1-C2-N3=121.625 C2-N3-C4=119.3542 N3-C4-C5=121.3035 C2-C1-C6=120.9878 C1-C6-C7=124.2794 C6-C7-Si8=106.3723 C7-Si8-C9=109.7654 C7-Si8-C10=113.6649 C9-Si8-C10=106.4695 C7-Si8-C11=108.6281 C9-Si8-C11=109.1569 C10-Si8-C11=109.0722 C6-C7-Si12=117.6348 Si8-C7-Si12=111.3512 C7-Si12-C13=108.5138 C7-Si12-C14=111.0983 C13-Si12-C14=104.8739 C7-Si12-C15=111.2587 C13-Si12-C15=112.2668 C14-Si12-C15=108.6689 C2-N3-C16=120.3631 C4-N3-C16=120.208 C2-C1-H17=117.9069 C6-C1-H17=121.091 C1-C2-H18=121.551 N3-C2-H18=116.8202 N3-C4-H19=116.7633 C5-C4-H19=121.9298 C4-C5-H20=118.4016 C6-C7-H21=107.2207 Si8-C7-H21=105.341 Si12-C7-H21=108.1862 Si8-C9-H22=108.6915 Si8-C9-H23=113.1391 H22-C9-H23=106.4352 Si8-C9-H24=112.9515 H22-C9-H24=106.6939 H23-C9-H24=108.5323 Si8-C10-H25=107.2166 Si8-C10-H26=112.309 H25-C10-H26=106.9526 Si8-C10-H27=114.7166 H25-C10-H27=107.0496 H26-C10-H27=108.1908 Si8-C11-H28=109.1568 Si8-C11-H29=112.6748 H28-C11-H29=107.1444 Si8-C11-H30=112.6427 H28-C11-H30=106.9959 H29-C11-H30=107.9312 Si12-C13-H31=108.8331 Si12-C13-H32=115.2948 H31-C13-H32=107.2882 Si12-C13-H33=110.4218 H31-C13-H33=106.8425 H32-C13-H33=107.7977 Si12-C14-H34=108.4097 Si12-C14-H35=112.0034 H34-C14-H35=106.8796 Si12-C14-H36=114.7693 H34-C14-H36=106.4374 H35-C14-H36=107.9199 Si12-C15-H37=112.6929 Si12-C15-H38=113.2481 H37-C15-H38=107.3935 Si12-C15-H39=109.0785 H37-C15-H39=106.9791 H38-C15-H39=107.1211 N3-C16-H40=108.8463 N3-C16-H41=108.8905 H40-C16-H41=109.2031 N3-C16-H42=109.1396 H40-C16-H42=110.3186 H41-C16-H42=110.4093 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.502611 -1.141392 0.316316 2 6 0 -2.856099 -1.162996 0.497084 3 7 0 -3.644196 -0.183036 0.028993 4 6 0 -3.092367 0.839559 -0.651585 5 6 0 -1.748209 0.910106 -0.855218 6 6 0 -0.879564 -0.071776 -0.339335 7 6 0 0.601583 -0.012652 -0.660466 8 14 0 1.271414 1.673903 0.113176 9 6 0 0.773496 3.127455 -0.992295 10 6 0 3.143945 1.740831 0.270529 11 6 0 0.501910 1.901542 1.817606 12 14 0 1.696637 -1.516647 -0.126707 13 6 0 3.333458 -1.421721 -1.050473 14 6 0 0.919948 -3.157204 -0.679306 15 6 0 1.932983 -1.560479 1.741904 16 6 0 -5.127953 -0.259914 0.199212 17 1 0 -0.934870 -1.951259 0.708422 18 1 0 -3.339443 -1.967951 1.008558 19 1 0 -3.761383 1.582379 -1.030462 20 1 0 -1.363886 1.723310 -1.428896 21 1 0 0.693329 0.108986 -1.741683 22 1 0 1.479209 3.941164 -0.837353 23 1 0 -0.210352 3.524893 -0.757764 24 1 0 0.804582 2.884305 -2.052704 25 1 0 3.394052 2.689744 0.743399 26 1 0 3.639712 1.728192 -0.696014 27 1 0 3.575555 0.957387 0.882416 28 1 0 0.907589 2.801954 2.275303 29 1 0 0.718959 1.075546 2.488723 30 1 0 -0.577398 2.024607 1.776463 31 1 0 3.937830 -2.287436 -0.784566 32 1 0 3.927690 -0.540566 -0.848650 33 1 0 3.166601 -1.471581 -2.125109 34 1 0 1.719090 -3.876887 -0.846001 35 1 0 0.383023 -3.057499 -1.620711 36 1 0 0.246029 -3.608133 0.043753 37 1 0 0.991640 -1.638837 2.282458 38 1 0 2.457578 -0.691958 2.127963 39 1 0 2.524514 -2.435351 2.005261 40 1 0 -5.533618 0.738648 0.173812 41 1 0 -5.346904 -0.707437 1.155412 42 1 0 -5.545578 -0.854705 -0.599386 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5721689 0.3077717 0.2351412 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1428.5808461792 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.66419403 A.U. after 12 cycles Convg = 0.6198D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000985864 -0.012425606 -0.000508804 2 6 -0.000200649 -0.000200073 -0.000073613 3 7 0.001033490 0.000852407 0.000114060 4 6 -0.000129370 -0.000107254 -0.000075065 5 6 -0.000121545 -0.000361544 -0.000265759 6 6 0.002757819 0.024075888 0.001337195 7 6 -0.002068121 -0.019720174 -0.000640133 8 14 0.000246688 0.000274570 -0.000285208 9 6 -0.000079840 -0.000152670 -0.000055498 10 6 0.000038028 -0.000195399 -0.000034314 11 6 -0.000052395 -0.000005784 0.000078659 12 14 0.000129206 0.007987322 0.000206306 13 6 0.000309311 -0.000366450 0.000092943 14 6 0.000252002 0.000224913 -0.000076332 15 6 0.000055326 -0.000216678 -0.000268742 16 6 -0.000594319 -0.000546510 -0.000022089 17 1 -0.000063194 0.000099217 -0.000066173 18 1 -0.000052788 0.000073017 0.000107939 19 1 -0.000056241 0.000053046 -0.000122186 20 1 -0.000025711 -0.000205722 0.000053867 21 1 0.000044689 -0.000050293 -0.000030383 22 1 0.000025926 -0.000039575 -0.000013451 23 1 -0.000023866 0.000317229 0.000145493 24 1 -0.000037961 -0.000045782 -0.000013686 25 1 0.000065091 0.000015982 -0.000015735 26 1 0.000068153 0.000044838 0.000110059 27 1 0.000166498 -0.000100661 -0.000002875 28 1 0.000021100 0.000018703 0.000012729 29 1 0.000048104 -0.000041783 0.000083239 30 1 0.000022959 -0.000017509 -0.000024192 31 1 -0.000040864 0.000005828 0.000093981 32 1 -0.000364971 0.000250479 0.000055445 33 1 0.000072334 0.000262782 0.000034084 34 1 -0.000011575 0.000022877 0.000035730 35 1 -0.000048654 0.000014918 0.000031327 36 1 -0.000002977 -0.000117733 -0.000007381 37 1 0.000000658 0.000013935 -0.000034220 38 1 -0.000289270 0.000144980 0.000039851 39 1 -0.000031002 0.000051960 0.000015233 40 1 0.000043127 0.000185808 -0.000066289 41 1 -0.000235777 0.000031270 0.000089874 42 1 0.000116447 -0.000104768 -0.000035889 ------------------------------------------------------------------- Cartesian Forces: Max 0.024075888 RMS 0.003094458 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000295( 1) 3 N 2 -0.000147( 2) 1 -0.000839( 42) 4 C 3 -0.000101( 3) 2 -0.001785( 43) 1 -0.003010( 82) 0 5 C 4 0.000207( 4) 3 -0.000356( 44) 2 -0.001217( 83) 0 6 C 1 0.000334( 5) 2 -0.000325( 45) 3 -0.002393( 84) 0 7 C 6 -0.000290( 6) 1 -0.000613( 46) 2 -0.001010( 85) 0 8 Si 7 0.000212( 7) 6 -0.002195( 47) 1 -0.003335( 86) 0 9 C 8 -0.000090( 8) 7 -0.000739( 48) 6 -0.000230( 87) 0 10 C 8 -0.000040( 9) 7 0.001490( 49) 6 0.000615( 88) 0 11 C 8 0.000103( 10) 7 0.000049( 50) 6 -0.000617( 89) 0 12 Si 7 0.000595( 11) 6 -0.000441( 51) 1 0.028570( 90) 0 13 C 12 -0.000215( 12) 7 0.000302( 52) 6 -0.000938( 91) 0 14 C 12 -0.000010( 13) 7 -0.000487( 53) 6 0.000275( 92) 0 15 C 12 0.000140( 14) 7 0.001461( 54) 6 -0.000158( 93) 0 16 C 3 -0.000034( 15) 2 -0.001675( 55) 1 0.000829( 94) 0 17 H 1 0.000087( 16) 2 0.000058( 56) 3 0.000176( 95) 0 18 H 2 0.000102( 17) 1 0.000129( 57) 6 -0.000125( 96) 0 19 H 4 -0.000114( 18) 3 0.000140( 58) 2 -0.000101( 97) 0 20 H 5 -0.000056( 19) 4 -0.000063( 59) 3 0.000362( 98) 0 21 H 7 -0.000007( 20) 6 0.000070( 60) 1 0.000129( 99) 0 22 H 9 0.000045( 21) 8 0.000006( 61) 7 -0.000040( 100) 0 23 H 9 0.000041( 22) 8 0.000073( 62) 7 -0.000653( 101) 0 24 H 9 -0.000052( 23) 8 -0.000058( 63) 7 -0.000029( 102) 0 25 H 10 0.000024( 24) 8 -0.000001( 64) 7 -0.000127( 103) 0 26 H 10 -0.000004( 25) 8 -0.000268( 65) 7 0.000077( 104) 0 27 H 10 -0.000138( 26) 8 0.000147( 66) 7 -0.000217( 105) 0 28 H 11 -0.000009( 27) 8 -0.000025( 67) 7 0.000052( 106) 0 29 H 11 -0.000048( 28) 8 0.000179( 68) 7 -0.000060( 107) 0 30 H 11 -0.000021( 29) 8 0.000005( 69) 7 -0.000060( 108) 0 31 H 13 -0.000012( 30) 12 -0.000197( 70) 7 0.000069( 109) 0 32 H 13 -0.000394( 31) 12 0.000259( 71) 7 0.000306( 110) 0 33 H 13 0.000267( 32) 12 -0.000064( 72) 7 -0.000105( 111) 0 34 H 14 -0.000011( 33) 12 0.000087( 73) 7 0.000000( 112) 0 35 H 14 -0.000004( 34) 12 0.000115( 74) 7 -0.000039( 113) 0 36 H 14 0.000032( 35) 12 -0.000226( 75) 7 -0.000053( 114) 0 37 H 15 -0.000036( 36) 12 0.000003( 76) 7 0.000016( 115) 0 38 H 15 -0.000266( 37) 12 0.000293( 77) 7 -0.000231( 116) 0 39 H 15 0.000026( 38) 12 -0.000080( 78) 7 -0.000080( 117) 0 40 H 16 -0.000061( 39) 3 -0.000088( 79) 2 0.000361( 118) 0 41 H 16 0.000196( 40) 3 0.000070( 80) 2 -0.000304( 119) 0 42 H 16 -0.000120( 41) 3 -0.000006( 81) 2 -0.000206( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.028569717 RMS 0.002688789 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 14 out of a maximum of 130 on scan point 20 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 11 12 14 13 Trust test=-6.39D-01 RLast= 2.93D-01 DXMaxT set to 2.00D-01 Eigenvalues --- 0.00030 0.00204 0.00319 0.00337 0.00591 Eigenvalues --- 0.00787 0.01690 0.03609 0.03894 0.04201 Eigenvalues --- 0.05301 0.06410 0.07816 0.07988 0.08089 Eigenvalues --- 0.08216 0.08311 0.08387 0.08419 0.08948 Eigenvalues --- 0.09055 0.09283 0.09512 0.09684 0.09999 Eigenvalues --- 0.10695 0.11797 0.13119 0.13828 0.16160 Eigenvalues --- 0.17208 0.17803 0.18321 0.18517 0.18756 Eigenvalues --- 0.18959 0.19591 0.19901 0.20038 0.20179 Eigenvalues --- 0.20681 0.21798 0.22046 0.22759 0.23275 Eigenvalues --- 0.23626 0.24510 0.27122 0.28435 0.29513 Eigenvalues --- 0.30039 0.30191 0.30373 0.30750 0.31205 Eigenvalues --- 0.31727 0.31765 0.32015 0.32511 0.32708 Eigenvalues --- 0.33148 0.33344 0.33395 0.33727 0.33932 Eigenvalues --- 0.34159 0.34260 0.34725 0.35118 0.35186 Eigenvalues --- 0.35676 0.36404 0.36622 0.37446 0.37624 Eigenvalues --- 0.38187 0.38398 0.38414 0.38430 0.38466 Eigenvalues --- 0.38500 0.38528 0.38555 0.38624 0.38640 Eigenvalues --- 0.38694 0.38877 0.39140 0.39290 0.39400 Eigenvalues --- 0.39562 0.39998 0.40216 0.40631 0.40833 Eigenvalues --- 0.41176 0.41256 0.41309 0.41348 0.41612 Eigenvalues --- 0.43325 0.44741 0.46712 0.47276 0.49134 Eigenvalues --- 0.51405 0.51788 0.54047 0.56292 0.58242 Eigenvalues --- 0.61628 0.68757 0.74498 0.79384 0.83999 Eigenvalues --- 1.16339 2.15609 3.50432 24.157741000.00000 RFO step: Lambda=-4.94168407D-05. Quartic linear search produced a step of -0.61763. Maximum step size ( 0.200) exceeded in Quadratic search. -- Step size scaled by 0.635 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.58075 -0.00030 0.00034 -0.00034 0.00000 2.58076 r2 2.53571 -0.00015 -0.00039 0.00049 0.00010 2.53581 r3 2.54475 -0.00010 0.00033 -0.00045 -0.00012 2.54463 r4 2.57253 0.00021 -0.00029 0.00042 0.00013 2.57266 r5 2.64706 0.00033 -0.00031 0.00037 0.00007 2.64713 r6 2.86617 -0.00029 0.00076 -0.00025 0.00052 2.86669 r7 3.72792 0.00021 0.00040 -0.00150 -0.00110 3.72681 r8 3.57693 -0.00009 -0.00081 -0.00010 -0.00090 3.57603 r9 3.55329 -0.00004 -0.00007 -0.00029 -0.00036 3.55293 r10 3.56003 0.00010 0.00016 0.00048 0.00064 3.56067 r11 3.65751 0.00060 0.00122 0.00080 0.00202 3.65953 r12 3.55627 -0.00022 -0.00111 0.00143 0.00032 3.55659 r13 3.58552 -0.00001 -0.00017 -0.00051 -0.00067 3.58485 r14 3.56026 0.00014 0.00024 -0.00011 0.00013 3.56039 r15 2.82602 -0.00003 -0.00009 0.00002 -0.00008 2.82595 r16 2.01055 0.00009 -0.00030 -0.00001 -0.00031 2.01024 r17 2.02049 0.00010 -0.00010 0.00007 -0.00003 2.02046 r18 2.02025 -0.00011 0.00007 -0.00010 -0.00003 2.02022 r19 2.01600 -0.00006 -0.00025 -0.00020 -0.00045 2.01555 r20 2.06339 -0.00001 0.00077 0.00097 0.00174 2.06513 r21 2.05638 0.00004 0.00017 0.00009 0.00026 2.05665 r22 2.05357 0.00004 -0.00033 -0.00027 -0.00060 2.05296 r23 2.05673 -0.00005 0.00006 0.00015 0.00020 2.05693 r24 2.05850 0.00002 0.00001 0.00000 0.00001 2.05850 r25 2.05290 0.00000 -0.00008 -0.00008 -0.00015 2.05275 r26 2.04796 -0.00014 -0.00008 -0.00013 -0.00021 2.04774 r27 2.05694 -0.00001 -0.00010 -0.00003 -0.00013 2.05681 r28 2.05257 -0.00005 0.00040 -0.00005 0.00035 2.05293 r29 2.05428 -0.00002 -0.00020 0.00015 -0.00005 2.05424 r30 2.05749 -0.00001 0.00020 -0.00050 -0.00030 2.05719 r31 2.04429 -0.00039 -0.00090 0.00080 -0.00010 2.04419 r32 2.05726 0.00027 0.00052 -0.00019 0.00033 2.05759 r33 2.05656 -0.00001 0.00005 -0.00004 0.00002 2.05657 r34 2.05665 0.00000 0.00000 0.00003 0.00003 2.05668 r35 2.05304 0.00003 -0.00016 -0.00003 -0.00019 2.05286 r36 2.05665 -0.00004 -0.00007 -0.00019 -0.00026 2.05639 r37 2.05152 -0.00027 -0.00005 -0.00002 -0.00008 2.05145 r38 2.05682 0.00003 -0.00002 0.00013 0.00011 2.05694 r39 2.03735 -0.00006 0.00024 -0.00030 -0.00006 2.03728 r40 2.03752 0.00020 -0.00013 0.00013 0.00000 2.03752 r41 2.04051 -0.00012 -0.00010 0.00016 0.00006 2.04056 a1 2.12276 -0.00084 0.00006 -0.00018 -0.00011 2.12264 a2 2.08312 -0.00178 -0.00017 -0.00002 -0.00019 2.08293 a3 2.11714 -0.00036 0.00010 0.00011 0.00021 2.11735 a4 2.11164 -0.00032 0.00020 0.00005 0.00024 2.11188 a5 2.16909 -0.00061 -0.00002 -0.00158 -0.00160 2.16749 a6 1.85655 -0.00220 0.00517 0.00391 0.00909 1.86563 a7 1.91577 -0.00074 0.00034 0.00058 0.00092 1.91669 a8 1.98383 0.00149 0.00269 0.00095 0.00364 1.98747 a9 1.89592 0.00005 -0.00064 -0.00231 -0.00295 1.89297 a10 2.05311 -0.00044 -0.00102 0.00212 0.00110 2.05422 a11 1.89392 0.00030 0.00268 -0.00532 -0.00264 1.89129 a12 1.93903 -0.00049 -0.00215 0.00004 -0.00211 1.93692 a13 1.94183 0.00146 0.00036 0.00244 0.00280 1.94463 a14 2.10073 -0.00168 0.00152 -0.00161 -0.00008 2.10065 a15 2.05786 0.00006 -0.00050 0.00031 -0.00018 2.05768 a16 2.12147 0.00013 -0.00033 0.00036 0.00002 2.12149 a17 2.03790 0.00014 -0.00021 0.00027 0.00006 2.03797 a18 2.06650 -0.00006 -0.00043 -0.00027 -0.00070 2.06580 a19 1.87135 0.00007 -0.00270 -0.00305 -0.00575 1.86560 a20 1.89702 0.00001 -0.00151 0.00035 -0.00116 1.89587 a21 1.97465 0.00007 0.00695 0.00318 0.01013 1.98478 a22 1.97138 -0.00006 -0.00398 -0.00282 -0.00680 1.96457 a23 1.87128 0.00000 -0.00070 0.00035 -0.00035 1.87094 a24 1.96016 -0.00027 -0.00112 0.00015 -0.00097 1.95919 a25 2.00218 0.00015 0.00120 -0.00024 0.00096 2.00314 a26 1.90514 -0.00003 0.00040 0.00052 0.00092 1.90606 a27 1.96655 0.00018 -0.00176 0.00114 -0.00062 1.96593 a28 1.96599 0.00000 0.00126 -0.00113 0.00013 1.96611 a29 1.89950 -0.00020 -0.00299 0.00250 -0.00048 1.89901 a30 2.01227 0.00026 0.00334 -0.00604 -0.00271 2.00957 a31 1.92722 -0.00006 -0.00053 0.00446 0.00393 1.93115 a32 1.89211 0.00009 -0.00003 0.00048 0.00045 1.89256 a33 1.95483 0.00012 -0.00107 0.00077 -0.00031 1.95452 a34 2.00310 -0.00023 0.00154 -0.00125 0.00029 2.00339 a35 1.96686 0.00000 0.00014 -0.00055 -0.00041 1.96645 a36 1.97655 0.00029 0.00039 0.00123 0.00163 1.97818 a37 1.90378 -0.00008 -0.00024 -0.00104 -0.00128 1.90249 a38 1.89973 -0.00009 0.00021 -0.00057 -0.00036 1.89936 a39 1.90050 0.00007 -0.00009 0.00028 0.00019 1.90068 a40 1.90485 -0.00001 -0.00014 0.00027 0.00013 1.90498 d1 0.01559 -0.00301 -0.00157 -0.00017 -0.00174 0.01385 d2 -0.01905 -0.00122 0.00173 -0.00006 0.00167 -0.01738 d3 0.02846 -0.00239 -0.00215 -0.00131 -0.00346 0.02500 d4 3.21433 -0.00101 -0.00152 -0.00292 -0.00444 3.20989 d6 4.93417 -0.00023 -0.01433 0.00452 -0.00981 4.92436 d7 2.85543 0.00062 -0.01024 0.00544 -0.00480 2.85063 d8 0.73285 -0.00062 -0.01008 0.00326 -0.00683 0.72602 d10 2.86434 -0.00094 0.00138 0.00029 0.00167 2.86600 d11 0.86081 0.00028 0.00609 -0.00224 0.00385 0.86466 d12 5.02838 -0.00016 0.00511 -0.00199 0.00313 5.03151 d13 3.10243 0.00083 0.00516 -0.00215 0.00301 3.10544 d14 3.14629 0.00018 0.00000 0.00002 0.00002 3.14631 d15 3.15719 -0.00012 -0.00173 -0.00047 -0.00219 3.15500 d16 3.11107 -0.00010 0.00236 0.00028 0.00264 3.11371 d17 3.10615 0.00036 0.00263 0.00165 0.00428 3.11043 d18 8.41389 0.00013 -0.00746 -0.01050 -0.01796 8.39593 d19 3.58050 -0.00004 -0.03253 -0.03375 -0.06628 3.51422 d20 1.52110 -0.00065 -0.03535 -0.03682 -0.07217 1.44894 d21 5.64353 -0.00003 -0.03549 -0.03495 -0.07044 5.57309 d22 3.18237 -0.00013 0.00198 -0.00751 -0.00553 3.17684 d23 1.13685 0.00008 0.00351 -0.00801 -0.00450 1.13235 d24 5.25444 -0.00022 0.00242 -0.00734 -0.00493 5.24951 d25 3.08785 0.00005 -0.00316 -0.01352 -0.01668 3.07117 d26 1.01259 -0.00006 -0.00242 -0.01470 -0.01712 0.99547 d27 5.15952 -0.00006 -0.00192 -0.01428 -0.01620 5.14332 d28 3.18116 0.00007 -0.00308 0.07016 0.06708 3.24824 d29 1.07695 0.00031 -0.00238 0.07229 0.06991 1.14686 d30 5.22282 -0.00010 -0.00608 0.07470 0.06862 5.29144 d31 2.63356 0.00000 0.02205 0.01366 0.03571 2.66927 d32 0.57962 -0.00004 0.02270 0.01287 0.03557 0.61519 d33 4.70732 -0.00005 0.02285 0.01273 0.03558 4.74290 d34 1.03855 0.00002 -0.01583 0.01571 -0.00012 1.03843 d35 -1.09355 -0.00023 -0.01597 0.01458 -0.00139 -1.09494 d36 3.10949 -0.00008 -0.01576 0.01482 -0.00094 3.10855 d37 -3.57128 0.00036 -0.09252 0.07827 -0.01425 -3.58553 d38 0.63573 -0.00030 -0.09408 0.07914 -0.01494 0.62080 d39 -1.46897 -0.00021 -0.09166 0.07729 -0.01436 -1.48333 d5 10.37420 -0.00334 -0.01213 -0.01358 -0.02572 10.34849 d9 6.28319 0.02857 0.00000 0.00000 0.00000 6.28319 Item Value Threshold Converged? Maximum Force 0.003335 0.002500 NO RMS Force 0.000657 0.001667 YES Maximum Displacement 0.072167 0.010000 NO RMS Displacement 0.017229 0.006667 NO Predicted change in Energy=-8.639218D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.365678( 1) 3 3 N 2 1.341892( 2) 1 121.618( 42) 4 4 C 3 1.346562( 3) 2 119.343( 43) 1 0.794( 82) 0 5 5 C 4 1.361394( 4) 3 121.315( 44) 2 -0.996( 83) 0 6 6 C 1 1.400802( 5) 2 121.002( 45) 3 1.432( 84) 0 7 7 C 6 1.516988( 6) 1 124.188( 46) 2 183.913( 85) 0 8 8 Si 7 1.972145( 7) 6 106.893( 47) 1 592.925( 86) 0 9 9 C 8 1.892352( 8) 7 109.818( 48) 6 282.145( 87) 0 10 10 C 8 1.880131( 9) 7 113.874( 49) 6 163.329( 88) 0 11 11 C 8 1.884227( 10) 7 108.459( 50) 6 41.598( 89) 0 12 12 Si 7 1.936539( 11) 6 117.698( 51) 1 360.000( 90) 0 13 13 C 12 1.882065( 12) 7 108.363( 52) 6 164.210( 91) 0 14 14 C 12 1.897021( 13) 7 110.977( 53) 6 49.541( 92) 0 15 15 C 12 1.884078( 14) 7 111.419( 54) 6 288.284( 93) 0 16 16 C 3 1.495427( 15) 2 120.358( 55) 1 177.929( 94) 0 17 17 H 1 1.063771( 16) 2 117.896( 56) 3 180.270( 95) 0 18 18 H 2 1.069179( 17) 1 121.552( 57) 6 180.768( 96) 0 19 19 H 4 1.069055( 18) 3 116.767( 58) 2 178.402( 97) 0 20 20 H 5 1.066582( 19) 4 118.361( 59) 3 178.215( 98) 0 21 21 H 7 1.092818( 20) 6 106.891( 60) 1 481.051( 99) 0 22 22 H 9 1.088330( 21) 8 108.625( 61) 7 201.350(100) 0 23 23 H 9 1.086380( 22) 8 113.719( 62) 7 83.018(101) 0 24 24 H 9 1.088480( 23) 8 112.562( 63) 7 319.314(102) 0 25 25 H 10 1.089312( 24) 8 107.197( 64) 7 182.020(103) 0 26 26 H 10 1.086266( 25) 8 112.253( 65) 7 64.879(104) 0 27 27 H 10 1.083620( 26) 8 114.772( 66) 7 300.775(105) 0 28 28 H 11 1.088420( 27) 8 109.209( 67) 7 175.965(106) 0 29 29 H 11 1.086362( 28) 8 112.639( 68) 7 57.036(107) 0 30 30 H 11 1.087057( 29) 8 112.650( 69) 7 294.690(108) 0 31 31 H 13 1.088620( 30) 12 108.805( 70) 7 186.110(109) 0 32 32 H 13 1.081741( 31) 12 115.140( 71) 7 65.710(110) 0 33 33 H 13 1.088828( 32) 12 110.647( 72) 7 303.177(111) 0 34 34 H 14 1.088291( 33) 12 108.435( 73) 7 152.938(112) 0 35 35 H 14 1.088350( 34) 12 111.986( 74) 7 35.248(113) 0 36 36 H 14 1.086326( 35) 12 114.786( 75) 7 271.748(114) 0 37 37 H 15 1.088196( 36) 12 112.670( 76) 7 59.498(115) 0 38 38 H 15 1.085579( 37) 12 113.341( 77) 7 -62.736(116) 0 39 39 H 15 1.088483( 38) 12 109.005( 78) 7 178.107(117) 0 40 40 H 16 1.078083( 39) 3 108.825( 79) 2 -205.436(118) 0 41 41 H 16 1.078209( 40) 3 108.901( 80) 2 35.569(119) 0 42 42 H 16 1.079820( 41) 3 109.147( 81) 2 -84.989(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.365678 3 7 0 1.142699 0.000000 2.069178 4 6 0 2.319931 0.016260 1.415657 5 6 0 2.374193 0.012483 0.055350 6 6 0 1.200324 -0.030010 -0.721504 7 6 0 1.288256 0.053454 -2.233639 8 14 0 2.364694 -1.487259 -2.830999 9 6 0 4.201047 -1.141193 -2.532603 10 6 0 2.196788 -1.867665 -4.664573 11 6 0 1.844544 -3.000232 -1.835677 12 14 0 -0.368214 0.211468 -3.224257 13 6 0 0.038185 0.777380 -4.972615 14 6 0 -1.459539 1.587673 -2.507489 15 6 0 -1.339917 -1.402547 -3.201916 16 6 0 1.110254 0.046640 3.563525 17 1 0 -0.940146 0.004437 -0.497711 18 1 0 -0.911054 0.010561 1.925154 19 1 0 3.203811 0.042209 2.016458 20 1 0 3.331171 0.055158 -0.413660 21 1 0 1.897958 0.929476 -2.468373 22 1 0 4.786784 -1.786935 -3.184057 23 1 0 4.526110 -1.351678 -1.517590 24 1 0 4.477872 -0.116934 -2.775606 25 1 0 2.801780 -2.750613 -4.867028 26 1 0 2.585828 -1.067679 -5.287988 27 1 0 1.188165 -2.091611 -4.991316 28 1 0 2.380121 -3.873013 -2.204549 29 1 0 0.783211 -3.214461 -1.924335 30 1 0 2.079506 -2.906844 -0.778433 31 1 0 -0.891986 0.973326 -5.503163 32 1 0 0.602710 0.069944 -5.565075 33 1 0 0.593468 1.713783 -4.953737 34 1 0 -2.094797 1.972586 -3.302892 35 1 0 -0.869996 2.425642 -2.140400 36 1 0 -2.124952 1.271891 -1.708983 37 1 0 -1.597394 -1.723173 -2.194406 38 1 0 -0.818436 -2.225216 -3.681242 39 1 0 -2.275704 -1.260378 -3.739397 40 1 0 2.015521 -0.397321 3.945170 41 1 0 0.262035 -0.520279 3.912326 42 1 0 1.032756 1.074835 3.884184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365678 0.000000 3 N 2.363738 1.341892 0.000000 4 C 2.717799 2.320526 1.346562 0.000000 5 C 2.374871 2.711809 2.360558 1.361394 0.000000 6 C 1.400802 2.407905 2.791438 2.413114 1.408288 7 C 2.579071 3.823289 4.305610 3.792506 2.533853 8 Si 3.977220 5.041410 5.264689 4.505182 3.252742 9 C 5.036387 5.843604 5.642004 4.524053 3.371330 10 C 5.483821 6.684158 7.067014 6.366596 5.083710 11 C 3.971579 4.759454 4.974120 4.460537 3.596243 12 Si 3.252097 4.609534 5.508905 5.365914 4.279745 13 C 5.033157 6.385900 7.170154 6.826103 5.596645 14 C 3.307334 4.433100 5.498930 5.669639 4.873076 15 C 3.743632 4.962401 5.992909 6.060486 5.138746 16 C 3.732767 2.462798 1.495427 2.465275 3.729075 17 H 1.063771 2.087129 3.305629 3.780108 3.360176 18 H 2.129871 1.069179 2.058824 3.270915 3.780082 19 H 3.785801 3.269511 2.062218 1.069055 2.129575 20 H 3.357210 3.777007 3.310126 2.090579 1.066582 21 H 3.249467 4.377912 4.692943 4.012196 2.727060 22 H 6.020354 6.841529 6.638447 5.522160 4.421794 23 H 4.961430 5.534071 5.112671 3.916940 2.994298 24 H 5.269630 6.100429 5.882940 4.716051 3.529381 25 H 6.253304 7.366306 7.643911 6.881853 5.661037 26 H 5.982412 7.217874 7.573008 6.795916 5.455529 27 H 5.540741 6.796907 7.363931 6.839102 5.594883 28 H 5.052251 5.780288 5.898829 5.313752 4.494915 29 H 3.827433 4.665872 5.139080 4.894346 4.106525 30 H 3.657874 4.167889 4.175672 3.662837 3.050329 31 H 5.659312 6.994568 7.901118 7.687813 6.518299 32 H 5.598054 6.957261 7.653646 7.189044 5.893271 33 H 5.275298 6.574516 7.249831 6.814063 5.581789 34 H 4.380452 5.484050 6.575075 6.751425 5.923822 35 H 3.349917 4.351231 5.258824 5.350355 4.601024 36 H 3.008945 3.947995 5.154585 5.576466 4.994125 37 H 3.215029 4.265582 5.353091 5.603893 4.883381 38 H 4.378695 5.576094 6.470314 6.391553 5.400213 39 H 4.555269 5.729674 6.856645 7.023123 6.135294 40 H 4.447983 3.297570 2.106899 2.581114 3.927757 41 H 3.955458 2.612426 2.107950 3.279659 4.429595 42 H 4.160377 2.926556 2.112251 2.978426 4.193806 6 7 8 9 10 6 C 0.000000 7 C 1.516988 0.000000 8 Si 2.815902 1.972145 0.000000 9 C 3.676839 3.162422 1.892352 0.000000 10 C 4.462926 3.228865 1.880131 3.014982 0.000000 11 C 3.237069 3.129349 1.884227 3.081370 3.067481 12 Si 2.963511 1.936539 3.241775 4.815207 3.602296 13 C 4.480445 3.096568 3.889441 5.192687 3.427932 14 C 3.589082 3.158987 4.917786 6.284073 5.473673 15 C 3.806459 3.156706 3.724097 5.587358 3.855383 16 C 4.286661 5.799901 6.694506 6.937343 8.517437 17 H 2.152413 2.825177 4.311770 5.646691 5.541467 18 H 3.385906 4.704717 5.966154 6.879805 7.524023 19 H 3.393465 4.661845 5.151818 4.805088 7.021245 20 H 2.154653 2.736024 3.025997 2.584156 4.801493 21 H 2.111601 1.092818 2.487961 3.097744 3.568837 22 H 4.691870 4.065713 2.465963 1.088330 2.984380 23 H 3.666253 3.601503 2.532814 1.086380 3.949113 24 H 3.869006 3.239816 2.519202 1.088480 3.440436 25 H 5.210731 4.133798 2.435677 3.161917 1.089312 26 H 4.883559 3.502810 2.502346 3.194758 1.086266 27 H 4.741481 3.495154 2.533067 4.003251 1.083620 28 H 4.284859 4.075556 2.466678 3.299428 3.179111 29 H 3.429507 3.321146 2.511246 4.043517 3.364664 30 H 3.008717 3.392207 2.511888 3.270409 4.024392 31 H 5.314952 4.036014 4.878617 6.263737 4.279601 32 H 4.881323 3.401281 3.606195 4.859092 2.665768 33 H 4.617455 3.261649 4.229649 5.198790 3.934593 34 H 4.640235 4.033784 5.663945 7.065877 5.917719 35 H 3.511370 3.208430 5.123567 6.212215 5.848854 36 H 3.705067 3.661945 5.387833 6.820527 6.104896 37 H 3.586568 3.388941 4.019831 5.837379 4.529725 38 H 4.201711 3.424331 3.376360 5.262099 3.191607 39 H 4.764899 4.085985 4.733916 6.589299 4.607378 40 H 4.751558 6.237771 6.872143 6.876875 8.736272 41 H 4.753223 6.257411 7.129423 7.578817 8.895050 42 H 4.739316 6.207758 7.309724 7.491595 9.115620 11 12 13 14 15 11 C 0.000000 12 Si 4.139984 0.000000 13 C 5.231984 1.882065 0.000000 14 C 5.693607 1.897021 2.996097 0.000000 15 C 3.815756 1.884078 3.128358 3.072125 0.000000 16 C 6.242916 6.948887 8.634176 6.770216 7.339937 17 H 4.309604 2.793568 4.645357 2.610673 3.074434 18 H 5.549959 5.181841 7.004875 4.736712 5.335508 19 H 5.093426 6.344533 7.707710 6.678427 7.068537 20 H 3.683422 4.648584 5.670047 5.448268 5.631903 21 H 3.980674 2.494480 3.122998 3.421628 4.057124 22 H 3.456443 5.528945 5.685406 7.131779 6.138773 23 H 3.163812 5.413921 6.050748 6.741489 6.103263 24 H 4.016378 4.877876 5.033633 6.183075 5.973375 25 H 3.188684 4.639125 4.482783 6.522806 4.662997 26 H 4.025259 3.823815 3.161359 5.580955 4.458173 27 H 3.348804 3.293779 3.090940 5.168836 3.173005 28 H 1.088420 5.027537 5.896864 6.682354 4.575656 29 H 1.086362 3.840906 5.077584 5.332024 3.069677 30 H 1.087057 4.658031 5.944043 5.976216 4.452935 31 H 6.060380 2.459304 1.088620 3.110242 3.337837 32 H 4.987639 2.538139 1.081741 3.988133 3.395077 33 H 5.788733 2.484529 1.088828 3.196071 4.064280 34 H 6.511531 2.467552 2.960761 1.088291 3.459995 35 H 6.074676 2.515770 3.400441 1.088350 4.000334 36 H 5.833007 2.550820 3.946517 1.086326 3.161921 37 H 3.688699 2.512830 4.079991 3.328472 1.088196 38 H 3.331399 2.519715 3.378909 4.040648 1.085579 39 H 4.860832 2.463782 3.320748 3.208601 1.088483 40 H 6.342126 7.579808 9.209596 7.592960 7.959288 41 H 6.457092 7.201631 8.981993 6.972898 7.345549 42 H 7.069793 7.296441 8.917429 6.879536 7.872726 16 17 18 19 20 16 C 0.000000 17 H 4.549677 0.000000 18 H 2.602162 2.423047 0.000000 19 H 2.603156 4.847149 4.116000 0.000000 20 H 4.555277 4.272445 4.844431 2.433487 0.000000 21 H 6.146843 3.576876 5.295095 4.754598 2.653371 22 H 7.899921 6.574435 7.861322 5.735584 3.631421 23 H 6.280215 5.723562 6.578065 4.022547 2.150751 24 H 7.179986 5.878644 7.152197 4.961091 2.631222 25 H 9.042131 6.378342 8.218453 7.439346 5.290094 26 H 9.042583 6.043896 8.088276 7.414086 5.057210 27 H 8.818362 5.395889 7.527510 7.597691 5.491450 28 H 7.088507 5.382573 6.555031 5.815868 4.420668 29 H 6.392054 3.920015 5.299988 5.656417 4.411876 30 H 5.339955 4.203886 4.976353 4.215731 3.236229 31 H 9.331267 5.098590 7.490473 8.613201 6.676910 32 H 9.142729 5.297441 7.641894 8.015369 5.829391 33 H 8.694262 5.012984 7.244563 7.628347 5.555030 34 H 7.818523 3.616058 5.708174 7.752231 6.439357 35 H 6.489669 2.926702 4.728957 6.289366 5.123537 36 H 6.306119 2.115983 4.033789 6.617155 5.738255 37 H 6.604345 2.509061 4.521911 6.625671 5.533920 38 H 7.833762 3.888578 6.036469 7.333721 5.752950 39 H 8.155102 3.727198 5.963615 8.053055 6.650429 40 H 1.078083 5.351314 3.579339 2.307629 4.575485 41 H 1.078209 4.600977 2.367864 3.544680 5.335248 42 H 1.079820 4.923321 2.957849 3.044371 4.979348 21 22 23 24 25 21 H 0.000000 22 H 4.029443 0.000000 23 H 3.607609 1.741986 0.000000 24 H 2.800950 1.746758 1.763384 0.000000 25 H 4.484808 2.775123 4.018591 3.757605 0.000000 26 H 3.523070 3.128587 4.249853 3.285697 1.748173 27 H 3.999502 4.038449 4.874029 4.430676 1.747422 28 H 4.833838 3.332144 3.381466 4.339907 2.919995 29 H 4.325605 4.433207 4.200559 4.895902 3.598503 30 H 4.195976 3.790855 2.991783 4.186222 4.154841 31 H 4.122579 6.726494 7.116615 6.120752 5.283587 32 H 3.464972 5.159818 5.813452 4.778383 3.643998 33 H 2.914424 5.742012 6.055563 4.815016 4.981465 34 H 4.210295 7.842466 7.620659 6.916943 6.980802 35 H 3.163486 7.129810 6.616193 5.955491 6.907247 36 H 4.108251 7.700932 7.152368 6.831091 7.101160 37 H 4.396486 6.460743 6.171984 6.310836 5.248930 38 H 4.336119 5.644269 5.831692 5.771993 3.845529 39 H 4.881641 7.103830 7.156078 6.917163 5.410472 40 H 6.550400 7.774111 6.087331 7.163143 9.154836 41 H 6.744728 8.510959 6.953959 7.916085 9.407538 42 H 6.412853 8.499558 6.875365 7.592229 9.713249 26 27 28 29 30 26 H 0.000000 27 H 1.757814 0.000000 28 H 4.173704 3.515711 0.000000 29 H 4.378613 3.291071 1.749953 0.000000 30 H 4.896424 4.382633 1.748616 1.757299 0.000000 31 H 4.038217 3.739365 6.713758 5.757764 6.797687 32 H 2.302981 2.311769 5.477156 4.906616 5.827018 33 H 3.437697 3.851766 6.477844 5.787994 6.402474 34 H 5.923856 5.490566 7.443271 6.090058 6.899749 35 H 5.835522 5.724449 7.088048 5.881372 6.244191 36 H 6.361942 5.750095 6.856479 5.350807 6.000434 37 H 5.243974 3.964566 4.521342 2.822083 4.114079 38 H 3.938341 2.400123 3.889296 2.574995 4.158002 39 H 5.105856 3.775797 5.555028 4.058306 5.517791 40 H 9.275011 9.133231 7.073359 6.626157 5.349227 41 H 9.505022 9.088545 7.289944 6.449563 5.567954 42 H 9.546263 9.424703 7.960481 7.224903 6.220084 31 32 33 34 35 31 H 0.000000 32 H 1.747583 0.000000 33 H 1.748347 1.753861 0.000000 34 H 2.699346 4.001757 3.165286 0.000000 35 H 3.663042 4.409827 3.250128 1.748365 0.000000 36 H 4.000644 4.873834 4.255996 1.741387 1.758458 37 H 4.326266 4.406487 4.922037 3.890346 4.212445 38 H 3.681776 3.291844 4.373606 4.403838 4.899728 39 H 3.164645 3.658978 4.307250 3.267311 4.256706 40 H 9.980143 9.625961 9.255784 8.662884 7.302704 41 H 9.602815 9.501871 9.149205 7.989268 6.826085 42 H 9.583174 9.512268 8.871870 7.889335 6.460709 36 37 38 39 40 36 H 0.000000 37 H 3.079669 0.000000 38 H 4.222149 1.752000 0.000000 39 H 3.249260 1.749652 1.748693 0.000000 40 H 7.204111 7.246063 8.338745 8.843757 0.000000 41 H 6.364644 6.495892 7.857258 8.095476 1.758098 42 H 6.426000 7.189979 8.458896 8.632388 1.771098 41 42 41 H 0.000000 42 H 1.771776 0.000000 Interatomic angles: C1-C2-N3=121.6184 C2-N3-C4=119.3431 N3-C4-C5=121.3155 C2-C1-C6=121.0018 C1-C6-C7=124.1878 C6-C7-Si8=106.893 C7-Si8-C9=109.8182 C7-Si8-C10=113.8736 C9-Si8-C10=106.1078 C7-Si8-C11=108.4592 C9-Si8-C11=109.3558 C10-Si8-C11=109.1499 C6-C7-Si12=117.6981 Si8-C7-Si12=112.0665 C7-Si12-C13=108.3626 C7-Si12-C14=110.9773 C13-Si12-C14=104.8971 C7-Si12-C15=111.4193 C13-Si12-C15=112.3317 C14-Si12-C15=108.6804 C2-N3-C16=120.3583 C4-N3-C16=120.2362 C2-C1-H17=117.8964 C6-C1-H17=121.0914 C1-C2-H18=121.5523 N3-C2-H18=116.8261 N3-C4-H19=116.7669 C5-C4-H19=121.9147 C4-C5-H20=118.3614 C6-C7-H21=106.8911 Si8-C7-H21=104.8725 Si12-C7-H21=107.5743 Si8-C9-H22=108.6253 Si8-C9-H23=113.7194 H22-C9-H23=106.4551 Si8-C9-H24=112.5618 H22-C9-H24=106.7273 H23-C9-H24=108.349 Si8-C10-H25=107.1967 Si8-C10-H26=112.2534 H25-C10-H26=106.9396 Si8-C10-H27=114.7716 H25-C10-H27=107.0614 H26-C10-H27=108.2104 Si8-C11-H28=109.2094 Si8-C11-H29=112.6393 H28-C11-H29=107.1542 Si8-C11-H30=112.6501 H28-C11-H30=106.9862 H29-C11-H30=107.9074 Si12-C13-H31=108.8054 Si12-C13-H32=115.1397 H31-C13-H32=107.2594 Si12-C13-H33=110.647 H31-C13-H33=106.8224 H32-C13-H33=107.8052 Si12-C14-H34=108.4355 Si12-C14-H35=111.986 H34-C14-H35=106.8813 Si12-C14-H36=114.786 H34-C14-H36=106.409 H35-C14-H36=107.9201 Si12-C15-H37=112.6695 Si12-C15-H38=113.3412 H37-C15-H38=107.4082 Si12-C15-H39=109.0049 H37-C15-H39=106.9923 H38-C15-H39=107.0938 N3-C16-H40=108.8254 N3-C16-H41=108.9011 H40-C16-H41=109.2408 N3-C16-H42=109.1472 H40-C16-H42=110.3198 H41-C16-H42=110.3732 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.510978 -1.149705 0.302520 2 6 0 -2.865227 -1.169021 0.477768 3 7 0 -3.647276 -0.176537 0.026051 4 6 0 -3.087933 0.857633 -0.630345 5 6 0 -1.742620 0.926288 -0.827351 6 6 0 -0.881029 -0.072113 -0.333254 7 6 0 0.603119 -0.013634 -0.641696 8 14 0 1.279045 1.678390 0.112977 9 6 0 0.810819 3.119064 -1.021139 10 6 0 3.149952 1.739556 0.288643 11 6 0 0.490654 1.933967 1.805144 12 14 0 1.691118 -1.528582 -0.120759 13 6 0 3.334906 -1.418875 -1.030757 14 6 0 0.915299 -3.156421 -0.709769 15 6 0 1.911629 -1.606886 1.748731 16 6 0 -5.131658 -0.248516 0.192578 17 1 0 -0.948433 -1.969538 0.680708 18 1 0 -3.353821 -1.981226 0.972485 19 1 0 -3.751764 1.612070 -0.995081 20 1 0 -1.352765 1.751956 -1.378608 21 1 0 0.698098 0.104213 -1.723982 22 1 0 1.481900 3.951958 -0.820144 23 1 0 -0.197438 3.490864 -0.861747 24 1 0 0.922902 2.873883 -2.075707 25 1 0 3.399481 2.696809 0.744718 26 1 0 3.654714 1.705810 -0.672633 27 1 0 3.572197 0.966816 0.920160 28 1 0 0.909260 2.827801 2.263933 29 1 0 0.679673 1.106957 2.483752 30 1 0 -0.584990 2.080324 1.748032 31 1 0 3.909003 -2.321384 -0.828311 32 1 0 3.955586 -0.575822 -0.758398 33 1 0 3.176025 -1.381327 -2.107276 34 1 0 1.710238 -3.887141 -0.845771 35 1 0 0.419010 -3.046512 -1.672122 36 1 0 0.206073 -3.599931 -0.016658 37 1 0 0.965519 -1.693165 2.279393 38 1 0 2.435501 -0.747901 2.156387 39 1 0 2.498709 -2.488421 1.999789 40 1 0 -5.530001 0.753255 0.198846 41 1 0 -5.354848 -0.725531 1.133417 42 1 0 -5.552755 -0.814387 -0.625028 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5692352 0.3077343 0.2343500 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1427.2869761703 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.66421305 A.U. after 12 cycles Convg = 0.4218D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000739564 -0.011435341 -0.000444507 2 6 -0.000104839 -0.000217683 -0.000046561 3 7 0.000776714 0.000624373 -0.000025230 4 6 -0.000188481 -0.000065503 0.000032399 5 6 -0.000027189 0.000253406 -0.000000020 6 6 0.001908917 0.021276561 0.001327786 7 6 -0.000879946 -0.017375282 -0.001179045 8 14 -0.000361038 -0.000258131 0.000247015 9 6 -0.000024061 0.000191830 -0.000076110 10 6 0.000049997 -0.000017918 0.000026315 11 6 0.000229831 -0.000088339 -0.000038524 12 14 0.000634020 0.007397203 0.000247594 13 6 0.000105635 -0.000321312 0.000033429 14 6 0.000097810 0.000123079 -0.000042623 15 6 0.000072434 0.000102573 -0.000251882 16 6 -0.000465898 -0.000313984 -0.000008172 17 1 -0.000018706 -0.000066793 -0.000031714 18 1 -0.000045148 0.000051443 0.000109339 19 1 -0.000043672 -0.000003567 -0.000079837 20 1 -0.000220652 0.000204110 0.000187166 21 1 -0.000088570 -0.000027410 -0.000009288 22 1 -0.000014489 -0.000003396 0.000037123 23 1 0.000059896 -0.000273850 -0.000144665 24 1 -0.000023745 -0.000002007 -0.000033161 25 1 -0.000014471 0.000003220 0.000020579 26 1 0.000004544 0.000068755 0.000026182 27 1 -0.000157351 -0.000141915 0.000081100 28 1 -0.000034374 -0.000030147 0.000016176 29 1 -0.000169369 0.000058717 -0.000078513 30 1 -0.000042009 0.000014411 -0.000062887 31 1 -0.000063212 -0.000032527 0.000068199 32 1 -0.000285608 0.000162766 0.000014593 33 1 0.000009362 0.000176594 0.000061469 34 1 0.000045037 0.000022011 -0.000020071 35 1 -0.000016997 -0.000046959 0.000064792 36 1 -0.000065051 0.000097138 -0.000082542 37 1 -0.000002389 -0.000064322 0.000059155 38 1 0.000181168 0.000022823 -0.000047047 39 1 -0.000065879 -0.000076773 0.000043381 40 1 0.000036260 0.000133299 0.000013605 41 1 -0.000175752 -0.000014341 0.000051311 42 1 0.000126836 -0.000106810 -0.000066309 ------------------------------------------------------------------- Cartesian Forces: Max 0.021276561 RMS 0.002748183 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000168( 1) 3 N 2 -0.000100( 2) 1 0.000943( 42) 4 C 3 -0.000483( 3) 2 -0.000843( 43) 1 0.002265( 82) 0 5 C 4 -0.000198( 4) 3 -0.000452( 44) 2 0.000994( 83) 0 6 C 1 0.000540( 5) 2 0.001697( 45) 3 0.002884( 84) 0 7 C 6 0.000401( 6) 1 -0.001351( 46) 2 0.001384( 85) 0 8 Si 7 0.000097( 7) 6 0.000607( 47) 1 0.003011( 86) 0 9 C 8 -0.000053( 8) 7 0.000800( 48) 6 -0.000417( 87) 0 10 C 8 -0.000122( 9) 7 -0.000028( 49) 6 -0.000816( 88) 0 11 C 8 -0.000046( 10) 7 0.000092( 50) 6 0.000644( 89) 0 12 Si 7 -0.000012( 11) 6 0.000917( 51) 1 0.024074( 90) 0 13 C 12 -0.000220( 12) 7 0.001058( 52) 6 -0.000399( 91) 0 14 C 12 0.000076( 13) 7 -0.000011( 53) 6 0.000732( 92) 0 15 C 12 -0.000084( 14) 7 -0.000476( 54) 6 -0.001189( 93) 0 16 C 3 -0.000009( 15) 2 -0.001300( 55) 1 0.000500( 94) 0 17 H 1 0.000031( 16) 2 0.000039( 56) 3 -0.000119( 95) 0 18 H 2 0.000096( 17) 1 0.000140( 57) 6 -0.000088( 96) 0 19 H 4 -0.000081( 18) 3 0.000084( 58) 2 0.000003( 97) 0 20 H 5 -0.000272( 19) 4 -0.000154( 59) 3 -0.000378( 98) 0 21 H 7 -0.000069( 20) 6 0.000049( 60) 1 -0.000114( 99) 0 22 H 9 -0.000028( 21) 8 0.000000( 61) 7 -0.000056( 100) 0 23 H 9 -0.000064( 22) 8 0.000025( 62) 7 0.000580( 101) 0 24 H 9 -0.000001( 23) 8 -0.000063( 63) 7 -0.000051( 102) 0 25 H 10 -0.000014( 24) 8 -0.000033( 64) 7 0.000027( 103) 0 26 H 10 0.000037( 25) 8 -0.000120( 65) 7 -0.000048( 104) 0 27 H 10 0.000151( 26) 8 -0.000225( 66) 7 -0.000239( 105) 0 28 H 11 0.000002( 27) 8 0.000091( 67) 7 -0.000039( 106) 0 29 H 11 0.000160( 28) 8 -0.000230( 68) 7 -0.000006( 107) 0 30 H 11 -0.000069( 29) 8 -0.000015( 69) 7 0.000063( 108) 0 31 H 13 0.000015( 30) 12 -0.000199( 70) 7 -0.000021( 109) 0 32 H 13 -0.000263( 31) 12 0.000193( 71) 7 0.000320( 110) 0 33 H 13 0.000158( 32) 12 -0.000127( 72) 7 -0.000154( 111) 0 34 H 14 -0.000004( 33) 12 -0.000035( 73) 7 -0.000100( 112) 0 35 H 14 -0.000024( 34) 12 0.000020( 74) 7 -0.000148( 113) 0 36 H 14 -0.000049( 35) 12 0.000220( 75) 7 -0.000151( 114) 0 37 H 15 0.000074( 36) 12 0.000063( 76) 7 -0.000065( 115) 0 38 H 15 0.000091( 37) 12 -0.000334( 77) 7 0.000056( 116) 0 39 H 15 0.000025( 38) 12 0.000200( 78) 7 -0.000087( 117) 0 40 H 16 -0.000020( 39) 3 0.000050( 79) 2 0.000261( 118) 0 41 H 16 0.000162( 40) 3 0.000004( 80) 2 -0.000165( 119) 0 42 H 16 -0.000130( 41) 3 -0.000064( 81) 2 -0.000227( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.024073997 RMS 0.002277754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 15 out of a maximum of 130 on scan point 20 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 11 12 14 15 13 Trust test=-1.24D-01 RLast= 2.76D-01 DXMaxT set to 1.00D-01 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.63602. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.58076 0.00017 0.00035 0.00000 0.00035 2.58110 r2 2.53581 -0.00010 -0.00047 0.00000 -0.00047 2.53534 r3 2.54463 -0.00048 0.00042 0.00000 0.00042 2.54505 r4 2.57266 -0.00020 -0.00038 0.00000 -0.00038 2.57228 r5 2.64713 0.00054 -0.00036 0.00000 -0.00036 2.64677 r6 2.86669 0.00040 0.00046 0.00000 0.00046 2.86715 r7 3.72681 0.00010 0.00111 0.00000 0.00111 3.72793 r8 3.57603 -0.00005 -0.00026 0.00000 -0.00026 3.57577 r9 3.55293 -0.00012 0.00016 0.00000 0.00016 3.55309 r10 3.56067 -0.00005 -0.00024 0.00000 -0.00024 3.56043 r11 3.65953 -0.00001 -0.00003 0.00000 -0.00003 3.65950 r12 3.55659 -0.00022 -0.00135 0.00000 -0.00135 3.55524 r13 3.58485 0.00008 0.00026 0.00000 0.00026 3.58511 r14 3.56039 -0.00008 0.00016 0.00000 0.00016 3.56055 r15 2.82595 -0.00001 -0.00005 0.00000 -0.00005 2.82590 r16 2.01024 0.00003 -0.00011 0.00000 -0.00011 2.01013 r17 2.02046 0.00010 -0.00009 0.00000 -0.00009 2.02037 r18 2.02022 -0.00008 0.00009 0.00000 0.00009 2.02031 r19 2.01555 -0.00027 0.00003 0.00000 0.00003 2.01558 r20 2.06513 -0.00007 -0.00031 0.00000 -0.00031 2.06482 r21 2.05665 -0.00003 0.00001 0.00000 0.00001 2.05666 r22 2.05296 -0.00006 0.00004 0.00000 0.00004 2.05300 r23 2.05693 0.00000 -0.00007 0.00000 -0.00007 2.05686 r24 2.05850 -0.00001 0.00000 0.00000 0.00000 2.05850 r25 2.05275 0.00004 0.00002 0.00000 0.00002 2.05276 r26 2.04774 0.00015 0.00005 0.00000 0.00005 2.04780 r27 2.05681 0.00000 -0.00002 0.00000 -0.00002 2.05679 r28 2.05293 0.00016 0.00019 0.00000 0.00019 2.05311 r29 2.05424 -0.00007 -0.00017 0.00000 -0.00017 2.05407 r30 2.05719 0.00001 0.00040 0.00000 0.00040 2.05759 r31 2.04419 -0.00026 -0.00087 0.00000 -0.00087 2.04333 r32 2.05759 0.00016 0.00033 0.00000 0.00033 2.05791 r33 2.05657 0.00000 0.00004 0.00000 0.00004 2.05662 r34 2.05668 -0.00002 -0.00002 0.00000 -0.00002 2.05666 r35 2.05286 -0.00005 -0.00005 0.00000 -0.00005 2.05281 r36 2.05639 0.00007 0.00009 0.00000 0.00009 2.05649 r37 2.05145 0.00009 -0.00001 0.00000 -0.00001 2.05144 r38 2.05694 0.00003 -0.00009 0.00000 -0.00009 2.05684 r39 2.03728 -0.00002 0.00029 0.00000 0.00029 2.03757 r40 2.03752 0.00016 -0.00013 0.00000 -0.00013 2.03739 r41 2.04056 -0.00013 -0.00014 0.00000 -0.00014 2.04042 a1 2.12264 0.00094 0.00014 0.00000 0.00014 2.12278 a2 2.08293 -0.00084 -0.00006 0.00000 -0.00006 2.08287 a3 2.11735 -0.00045 -0.00003 0.00000 -0.00003 2.11733 a4 2.11188 0.00170 0.00005 0.00000 0.00005 2.11193 a5 2.16749 -0.00135 0.00100 0.00000 0.00100 2.16848 a6 1.86563 0.00061 -0.00045 0.00000 -0.00045 1.86518 a7 1.91669 0.00080 -0.00023 0.00000 -0.00023 1.91646 a8 1.98747 -0.00003 0.00045 0.00000 0.00045 1.98792 a9 1.89297 0.00009 0.00121 0.00000 0.00121 1.89418 a10 2.05422 0.00092 -0.00175 0.00000 -0.00175 2.05247 a11 1.89129 0.00106 0.00443 0.00000 0.00443 1.89572 a12 1.93692 -0.00001 -0.00087 0.00000 -0.00087 1.93605 a13 1.94463 -0.00048 -0.00141 0.00000 -0.00141 1.94322 a14 2.10065 -0.00130 0.00162 0.00000 0.00162 2.10227 a15 2.05768 0.00004 -0.00039 0.00000 -0.00039 2.05729 a16 2.12149 0.00014 -0.00036 0.00000 -0.00036 2.12113 a17 2.03797 0.00008 -0.00025 0.00000 -0.00025 2.03772 a18 2.06580 -0.00015 0.00000 0.00000 0.00000 2.06580 a19 1.86560 0.00005 0.00088 0.00000 0.00088 1.86648 a20 1.89587 0.00000 -0.00082 0.00000 -0.00082 1.89505 a21 1.98478 0.00002 0.00072 0.00000 0.00072 1.98549 a22 1.96457 -0.00006 0.00023 0.00000 0.00023 1.96480 a23 1.87094 -0.00003 -0.00050 0.00000 -0.00050 1.87044 a24 1.95919 -0.00012 -0.00054 0.00000 -0.00054 1.95866 a25 2.00314 -0.00022 0.00062 0.00000 0.00062 2.00377 a26 1.90606 0.00009 -0.00017 0.00000 -0.00017 1.90589 a27 1.96593 -0.00023 -0.00142 0.00000 -0.00142 1.96451 a28 1.96611 -0.00001 0.00122 0.00000 0.00122 1.96733 a29 1.89901 -0.00020 -0.00277 0.00000 -0.00277 1.89624 a30 2.00957 0.00019 0.00516 0.00000 0.00516 2.01472 a31 1.93115 -0.00013 -0.00305 0.00000 -0.00305 1.92811 a32 1.89256 -0.00004 -0.00032 0.00000 -0.00032 1.89224 a33 1.95452 0.00002 -0.00091 0.00000 -0.00091 1.95361 a34 2.00339 0.00022 0.00140 0.00000 0.00140 2.00479 a35 1.96645 0.00006 0.00041 0.00000 0.00041 1.96686 a36 1.97818 -0.00033 -0.00063 0.00000 -0.00063 1.97755 a37 1.90249 0.00020 0.00056 0.00000 0.00056 1.90306 a38 1.89936 0.00005 0.00045 0.00000 0.00045 1.89981 a39 1.90068 0.00000 -0.00021 0.00000 -0.00021 1.90047 a40 1.90498 -0.00006 -0.00023 0.00000 -0.00023 1.90475 d1 0.01385 0.00226 -0.00051 0.00000 -0.00051 0.01334 d2 -0.01738 0.00099 0.00072 0.00000 0.00072 -0.01666 d3 0.02500 0.00288 -0.00001 0.00000 -0.00001 0.02499 d4 3.20989 0.00138 0.00126 0.00000 0.00126 3.21115 d6 4.92436 -0.00042 -0.00852 0.00000 -0.00852 4.91585 d7 2.85063 -0.00082 -0.00749 0.00000 -0.00749 2.84313 d8 0.72602 0.00064 -0.00604 0.00000 -0.00604 0.71998 d10 2.86600 -0.00040 0.00036 0.00000 0.00036 2.86636 d11 0.86466 0.00073 0.00383 0.00000 0.00383 0.86848 d12 5.03151 -0.00119 0.00328 0.00000 0.00328 5.03478 d13 3.10544 0.00050 0.00340 0.00000 0.00340 3.10884 d14 3.14631 -0.00012 -0.00001 0.00000 -0.00001 3.14630 d15 3.15500 -0.00009 -0.00038 0.00000 -0.00038 3.15461 d16 3.11371 0.00000 0.00075 0.00000 0.00075 3.11446 d17 3.11043 -0.00038 -0.00001 0.00000 -0.00001 3.11042 d18 8.39593 -0.00011 0.00374 0.00000 0.00374 8.39967 d19 3.51422 -0.00006 0.00866 0.00000 0.00866 3.52288 d20 1.44894 0.00058 0.00950 0.00000 0.00950 1.45844 d21 5.57309 -0.00005 0.00825 0.00000 0.00825 5.58134 d22 3.17684 0.00003 0.00556 0.00000 0.00556 3.18240 d23 1.13235 -0.00005 0.00647 0.00000 0.00647 1.13882 d24 5.24951 -0.00024 0.00562 0.00000 0.00562 5.25514 d25 3.07117 -0.00004 0.00735 0.00000 0.00735 3.07852 d26 0.99547 -0.00001 0.00840 0.00000 0.00840 1.00387 d27 5.14332 0.00006 0.00833 0.00000 0.00833 5.15165 d28 3.24824 -0.00002 -0.04584 0.00000 -0.04584 3.20240 d29 1.14686 0.00032 -0.04691 0.00000 -0.04691 1.09995 d30 5.29144 -0.00015 -0.04990 0.00000 -0.04990 5.24153 d31 2.66927 -0.00010 -0.00001 0.00000 -0.00001 2.66926 d32 0.61519 -0.00015 0.00075 0.00000 0.00075 0.61594 d33 4.74290 -0.00015 0.00090 0.00000 0.00090 4.74380 d34 1.03843 -0.00007 -0.01623 0.00000 -0.01623 1.02220 d35 -1.09494 0.00006 -0.01556 0.00000 -0.01556 -1.11050 d36 3.10855 -0.00009 -0.01563 0.00000 -0.01563 3.09292 d37 -3.58553 0.00026 -0.08621 0.00000 -0.08621 -3.67174 d38 0.62080 -0.00017 -0.08738 0.00000 -0.08738 0.53342 d39 -1.48333 -0.00023 -0.08525 0.00000 -0.08525 -1.56859 d5 10.34849 0.00301 0.00386 0.00000 0.00386 10.35235 d9 6.28319 0.02407 0.00000 0.00000 0.00000 6.28319 Item Value Threshold Converged? Maximum Force 0.003011 0.002500 NO RMS Force 0.000601 0.001667 YES Maximum Displacement 0.087381 0.010000 NO RMS Displacement 0.016004 0.006667 NO Predicted change in Energy=-5.135691D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.365861( 1) 3 3 N 2 1.341646( 2) 1 121.626( 42) 4 4 C 3 1.346784( 3) 2 119.340( 43) 1 0.765( 82) 0 5 5 C 4 1.361193( 4) 3 121.314( 44) 2 -0.955( 83) 0 6 6 C 1 1.400613( 5) 2 121.005( 45) 3 1.432( 84) 0 7 7 C 6 1.517230( 6) 1 124.245( 46) 2 183.985( 85) 0 8 8 Si 7 1.972735( 7) 6 106.867( 47) 1 593.146( 86) 0 9 9 C 8 1.892216( 8) 7 109.805( 48) 6 281.657( 87) 0 10 10 C 8 1.880217( 9) 7 113.900( 49) 6 162.900( 88) 0 11 11 C 8 1.884098( 10) 7 108.529( 50) 6 41.252( 89) 0 12 12 Si 7 1.936522( 11) 6 117.598( 51) 1 360.000( 90) 0 13 13 C 12 1.881353( 12) 7 108.617( 52) 6 164.230( 91) 0 14 14 C 12 1.897158( 13) 7 110.927( 53) 6 49.760( 92) 0 15 15 C 12 1.884164( 14) 7 111.339( 54) 6 288.472( 93) 0 16 16 C 3 1.495402( 15) 2 120.451( 55) 1 178.123( 94) 0 17 17 H 1 1.063712( 16) 2 117.874( 56) 3 180.270( 95) 0 18 18 H 2 1.069133( 17) 1 121.532( 57) 6 180.746( 96) 0 19 19 H 4 1.069101( 18) 3 116.753( 58) 2 178.445( 97) 0 20 20 H 5 1.066600( 19) 4 118.361( 59) 3 178.214( 98) 0 21 21 H 7 1.092654( 20) 6 106.942( 60) 1 481.265( 99) 0 22 22 H 9 1.088336( 21) 8 108.578( 61) 7 201.846(100) 0 23 23 H 9 1.086403( 22) 8 113.760( 62) 7 83.562(101) 0 24 24 H 9 1.088443( 23) 8 112.575( 63) 7 319.787(102) 0 25 25 H 10 1.089314( 24) 8 107.168( 64) 7 182.338(103) 0 26 26 H 10 1.086276( 25) 8 112.223( 65) 7 65.250(104) 0 27 27 H 10 1.083648( 26) 8 114.807( 66) 7 301.097(105) 0 28 28 H 11 1.088407( 27) 8 109.199( 67) 7 176.386(106) 0 29 29 H 11 1.086460( 28) 8 112.558( 68) 7 57.517(107) 0 30 30 H 11 1.086966( 29) 8 112.720( 69) 7 295.168(108) 0 31 31 H 13 1.088831( 30) 12 108.647( 70) 7 183.484(109) 0 32 32 H 13 1.081282( 31) 12 115.435( 71) 7 63.023(110) 0 33 33 H 13 1.089001( 32) 12 110.472( 72) 7 300.318(111) 0 34 34 H 14 1.088314( 33) 12 108.417( 73) 7 152.937(112) 0 35 35 H 14 1.088338( 34) 12 111.934( 74) 7 35.291(113) 0 36 36 H 14 1.086301( 35) 12 114.866( 75) 7 271.800(114) 0 37 37 H 15 1.088245( 36) 12 112.693( 76) 7 58.568(115) 0 38 38 H 15 1.085575( 37) 12 113.305( 77) 7 -63.627(116) 0 39 39 H 15 1.088435( 38) 12 109.037( 78) 7 177.211(117) 0 40 40 H 16 1.078234( 39) 3 108.851( 79) 2 -210.375(118) 0 41 41 H 16 1.078138( 40) 3 108.889( 80) 2 30.562(119) 0 42 42 H 16 1.079746( 41) 3 109.134( 81) 2 -89.873(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.365861 3 7 0 1.142392 0.000000 2.069391 4 6 0 2.319876 0.015666 1.415852 5 6 0 2.374191 0.012122 0.055747 6 6 0 1.200128 -0.029994 -0.721464 7 6 0 1.289602 0.054963 -2.233669 8 14 0 2.359893 -1.490610 -2.831467 9 6 0 4.198358 -1.146748 -2.544615 10 6 0 2.182736 -1.877164 -4.662971 11 6 0 1.840853 -3.000911 -1.831759 12 14 0 -0.367523 0.215075 -3.222817 13 6 0 0.029636 0.781774 -4.972276 14 6 0 -1.453480 1.596011 -2.506632 15 6 0 -1.341006 -1.397887 -3.195281 16 6 0 1.112086 0.042216 3.563889 17 1 0 -0.940289 0.004425 -0.497313 18 1 0 -0.911210 0.010904 1.924987 19 1 0 3.203616 0.040925 2.016970 20 1 0 3.331231 0.054313 -0.413218 21 1 0 1.903157 0.928260 -2.467755 22 1 0 4.778379 -1.790072 -3.203542 23 1 0 4.531472 -1.362635 -1.533329 24 1 0 4.474224 -0.121690 -2.785163 25 1 0 2.780414 -2.765547 -4.863374 26 1 0 2.576687 -1.082804 -5.290498 27 1 0 1.171495 -2.094748 -4.985990 28 1 0 2.378940 -3.873836 -2.196580 29 1 0 0.780050 -3.216984 -1.923448 30 1 0 2.072191 -2.904051 -0.774123 31 1 0 -0.905044 0.931768 -5.510260 32 1 0 0.629843 0.098250 -5.556841 33 1 0 0.540163 1.743527 -4.954437 34 1 0 -2.088739 1.981261 -3.301904 35 1 0 -0.859959 2.432649 -2.142970 36 1 0 -2.118415 1.285313 -1.705772 37 1 0 -1.583641 -1.724644 -2.186006 38 1 0 -0.827252 -2.218049 -3.687077 39 1 0 -2.284584 -1.252047 -3.717854 40 1 0 1.976185 -0.478258 3.944712 41 1 0 0.218051 -0.451760 3.908954 42 1 0 1.120176 1.071790 3.889103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365861 0.000000 3 N 2.363776 1.341646 0.000000 4 C 2.717850 2.320468 1.346784 0.000000 5 C 2.374876 2.711702 2.360558 1.361193 0.000000 6 C 1.400613 2.407931 2.791613 2.413305 1.408636 7 C 2.579800 3.823965 4.305927 3.792361 2.533691 8 Si 3.975955 5.040692 5.265229 4.506682 3.254906 9 C 5.041459 5.850903 5.651815 4.534887 3.381191 10 C 5.480089 6.680935 7.066170 6.368179 5.086488 11 C 3.968570 4.755941 4.971145 4.458271 3.595205 12 Si 3.250828 4.608394 5.507592 5.364618 4.278688 13 C 5.033446 6.386237 7.171782 6.829370 5.600921 14 C 3.308030 4.433516 5.497799 5.667591 4.870889 15 C 3.736603 4.955441 5.986495 6.054976 5.134199 16 C 3.733607 2.463706 1.495402 2.464453 3.728388 17 H 1.063712 2.087003 3.305382 3.780080 3.360314 18 H 2.129788 1.069133 2.058702 3.270958 3.779936 19 H 3.785895 3.269369 2.062296 1.069101 2.129594 20 H 3.357201 3.776926 3.310183 2.090413 1.066600 21 H 3.251690 4.379530 4.693200 4.011095 2.725664 22 H 6.024944 6.849577 6.650457 5.535678 4.432944 23 H 4.974144 5.549443 5.130519 3.935548 3.011475 24 H 5.271681 6.104465 5.889194 4.723198 3.535366 25 H 6.247509 7.360864 7.641636 6.883017 5.663764 26 H 5.983406 7.219341 7.576122 6.800567 5.460971 27 H 5.533576 6.790168 7.359838 6.837851 5.595042 28 H 5.048854 5.775547 5.893569 5.308613 4.491511 29 H 3.828461 4.666585 5.140334 4.896122 4.109212 30 H 3.650582 4.160170 4.169365 3.658153 3.046958 31 H 5.661295 6.997738 7.906408 7.694828 6.525302 32 H 5.593285 6.951989 7.644068 7.175059 5.878036 33 H 5.279972 6.578589 7.262006 6.836188 5.609221 34 H 4.380730 5.484182 6.573919 6.749568 5.921914 35 H 3.354047 4.355366 5.260340 5.349614 4.599243 36 H 3.008217 3.946472 5.151383 5.572698 4.990738 37 H 3.203270 4.254183 5.339855 5.589231 4.868906 38 H 4.381624 5.579988 6.475814 6.397951 5.406628 39 H 4.539756 5.712364 6.841344 7.011639 6.127183 40 H 4.437882 3.283978 2.107314 2.599466 3.939915 41 H 3.941009 2.592095 2.107721 3.294195 4.439744 42 H 4.186723 2.961465 2.112008 2.944767 4.170140 6 7 8 9 10 6 C 0.000000 7 C 1.517230 0.000000 8 Si 2.816127 1.972735 0.000000 9 C 3.682446 3.162540 1.892216 0.000000 10 C 4.462402 3.229909 1.880217 3.013913 0.000000 11 C 3.235681 3.131098 1.884098 3.082842 3.065200 12 Si 2.962154 1.936522 3.240574 4.812670 3.599352 13 C 4.483126 3.100925 3.895753 5.195284 3.435326 14 C 3.587806 3.158139 4.916763 6.282312 5.471272 15 C 3.801087 3.155246 3.719894 5.583099 3.847153 16 C 4.286866 5.800289 6.693815 6.946405 8.515371 17 H 2.152397 2.826642 4.309827 5.649986 5.535917 18 H 3.385724 4.705309 5.964773 6.886595 7.519209 19 H 3.393820 4.661714 5.154107 4.817483 7.024448 20 H 2.154930 2.735377 3.029557 2.595633 4.807291 21 H 2.112353 1.092654 2.488338 3.095079 3.573170 22 H 4.697071 4.064034 2.465196 1.088336 2.979073 23 H 3.678710 3.606907 2.533238 1.086403 3.946638 24 H 3.871301 3.236846 2.519223 1.088443 3.443657 25 H 5.209221 4.134386 2.435354 3.163498 1.089314 26 H 4.886655 3.506466 2.502026 3.189635 1.086276 27 H 4.738166 3.494350 2.533622 4.002613 1.083648 28 H 4.282603 4.077192 2.466416 3.296729 3.179352 29 H 3.431928 3.325886 2.510133 4.044324 3.356729 30 H 3.003909 3.390941 2.512619 3.277704 4.023662 31 H 5.318769 4.039964 4.868640 6.257795 4.259388 32 H 4.870579 3.388308 3.597945 4.832993 2.666973 33 H 4.636701 3.288691 4.275285 5.248173 3.986528 34 H 4.639015 4.032981 5.662643 7.062968 5.914850 35 H 3.511303 3.206592 5.121859 6.209668 5.846614 36 H 3.702921 3.661560 5.387781 6.820572 6.102966 37 H 3.572967 3.380060 4.002856 5.821862 4.510457 38 H 4.206271 3.429294 3.379220 5.263997 3.182546 39 H 4.755521 4.084837 4.734317 6.589091 4.608793 40 H 4.751464 6.239240 6.862120 6.891756 8.723062 41 H 4.752171 6.255941 7.148424 7.614093 8.908965 42 H 4.741059 6.208943 7.298552 7.469260 9.108421 11 12 13 14 15 11 C 0.000000 12 Si 4.141803 0.000000 13 C 5.239471 1.881353 0.000000 14 C 5.695593 1.897158 2.990320 0.000000 15 C 3.814853 1.884164 3.128465 3.074136 0.000000 16 C 6.237367 6.948274 8.636247 6.771089 7.333344 17 H 4.306685 2.792993 4.644386 2.614169 3.066934 18 H 5.545992 5.180461 7.003690 4.737708 5.327904 19 H 5.091425 6.343401 7.711846 6.676063 7.063380 20 H 3.683460 4.647631 5.675803 5.445427 5.628371 21 H 3.980799 2.496946 3.131160 3.422633 4.057690 22 H 3.460777 5.522798 5.682726 7.126522 6.131946 23 H 3.164243 5.416982 6.057340 6.746892 6.103222 24 H 4.016657 4.873138 5.035283 6.177844 5.967729 25 H 3.182587 4.635196 4.490226 6.519454 4.651788 26 H 4.022867 3.824679 3.172599 5.582849 4.453935 27 H 3.349379 3.288258 3.094901 5.163276 3.163056 28 H 1.088407 5.031443 5.907489 6.686016 4.578835 29 H 1.086460 3.845038 5.084146 5.337947 3.070106 30 H 1.086966 4.655884 5.948262 5.973483 4.447522 31 H 6.044607 2.456618 1.088831 3.124705 3.313077 32 H 4.994755 2.540877 1.081282 3.985887 3.420474 33 H 5.826886 2.481646 1.089001 3.160399 4.062254 34 H 6.513452 2.467438 2.952358 1.088314 3.462530 35 H 6.075756 2.515193 3.394368 1.088338 4.001471 36 H 5.836385 2.551952 3.941792 1.086301 3.165843 37 H 3.671717 2.513252 4.080208 3.338637 1.088245 38 H 3.342732 2.519322 3.374157 4.041370 1.085575 39 H 4.861595 2.464271 3.326502 3.204563 1.088435 40 H 6.304737 7.572791 9.213545 7.595068 7.926473 41 H 6.487483 7.186774 8.968464 6.938813 7.334573 42 H 7.059358 7.316189 8.932940 6.914039 7.895898 16 17 18 19 20 16 C 0.000000 17 H 4.550498 0.000000 18 H 2.603979 2.422483 0.000000 19 H 2.601434 4.847154 4.115964 0.000000 20 H 4.554353 4.272639 4.844316 2.433574 0.000000 21 H 6.147487 3.580685 5.297017 4.753033 2.650340 22 H 7.911834 6.576250 7.868720 5.752059 3.644435 23 H 6.296622 5.734313 6.593129 4.042006 2.168633 24 H 7.186189 5.879381 7.155837 4.970048 2.638851 25 H 9.038010 6.370155 8.210885 7.442750 5.297066 26 H 9.044938 6.043659 8.088563 7.419898 5.064605 27 H 8.813092 5.386500 7.518846 7.598162 5.494831 28 H 7.079787 5.380120 6.550085 5.810288 4.417872 29 H 6.390892 3.920574 5.300007 5.658139 4.414827 30 H 5.331101 4.196533 4.968182 4.212268 3.235329 31 H 9.338110 5.098122 7.492058 8.621710 6.685491 32 H 9.133642 5.298390 7.639387 7.999388 5.810016 33 H 8.705368 5.008210 7.241198 7.654630 5.591617 34 H 7.819481 3.618363 5.708701 7.750119 6.436902 35 H 6.493949 2.934436 4.734528 6.287932 5.120020 36 H 6.304820 2.118732 4.032849 6.612966 5.734518 37 H 6.591664 2.501052 4.512710 6.610603 5.519369 38 H 7.838772 3.889314 6.039085 7.340778 5.759754 39 H 8.138567 3.709142 5.943303 8.042408 6.645643 40 H 1.078234 5.335766 3.557474 2.343571 4.594708 41 H 1.078138 4.578760 2.329251 3.568745 5.350623 42 H 1.079746 4.962401 3.018237 2.984675 4.943075 21 22 23 24 25 21 H 0.000000 22 H 4.024626 0.000000 23 H 3.609625 1.741631 0.000000 24 H 2.795269 1.746725 1.763607 0.000000 25 H 4.489185 2.774610 4.015416 3.765360 0.000000 26 H 3.530708 3.114973 4.244502 3.286501 1.748017 27 H 4.001927 4.034794 4.873017 4.432225 1.747462 28 H 4.833222 3.333670 3.373340 4.337654 2.915695 29 H 4.329051 4.434113 4.202852 4.895949 3.584469 30 H 4.193277 3.803483 3.000070 4.189938 4.152438 31 H 4.140392 6.710489 7.115895 6.121475 5.260342 32 H 3.442774 5.129729 5.791851 4.744453 3.647901 33 H 2.950593 5.789165 6.105962 4.864322 5.035749 34 H 4.211870 7.835173 7.624741 6.910999 6.977035 35 H 3.162828 7.123696 6.621433 5.948998 6.904648 36 H 4.108667 7.698512 7.159774 6.826979 7.097778 37 H 4.390336 6.443211 6.160490 6.294933 5.224630 38 H 4.340638 5.642701 5.838346 5.771813 3.833886 39 H 4.884021 7.102073 7.158421 6.915860 5.408984 40 H 6.565316 7.789139 6.109055 7.187389 9.135692 41 H 6.738431 8.554255 7.003837 7.939468 9.427251 42 H 6.406505 8.478108 6.853185 7.564381 9.699866 26 27 28 29 30 26 H 0.000000 27 H 1.758215 0.000000 28 H 4.171486 3.521915 0.000000 29 H 4.372603 3.285089 1.750002 0.000000 30 H 4.895825 4.382471 1.748703 1.757413 0.000000 31 H 4.028554 3.707651 6.697675 5.737325 6.782951 32 H 2.292603 2.329914 5.488913 4.920862 5.828256 33 H 3.499788 3.889978 6.522396 5.818171 6.436002 34 H 5.925301 5.484444 7.447420 6.095231 6.897049 35 H 5.837455 5.718994 7.089788 5.886949 6.241123 36 H 6.364136 5.745273 6.861772 5.359026 5.998326 37 H 5.230503 3.945588 4.507903 2.807677 4.092618 38 H 3.930209 2.386916 3.904213 2.586828 4.166854 39 H 5.112124 3.776612 5.562060 4.058676 5.511457 40 H 9.274437 9.111422 7.029056 6.585336 5.306702 41 H 9.517946 9.095520 7.325134 6.479136 5.602032 42 H 9.540900 9.423209 7.942244 7.231529 6.201557 31 32 33 34 35 31 H 0.000000 32 H 1.747227 0.000000 33 H 1.748289 1.754385 0.000000 34 H 2.716506 4.002644 3.114242 0.000000 35 H 3.686912 4.395844 3.215521 1.748364 0.000000 36 H 4.008914 4.877784 4.222774 1.741512 1.758191 37 H 4.309024 4.425493 4.919651 3.903087 4.220030 38 H 3.640246 3.314270 4.378368 4.401581 4.900442 39 H 3.144025 3.701225 4.299046 3.265831 4.252858 40 H 9.984296 9.613767 9.284038 8.665235 7.319630 41 H 9.586296 9.490698 9.136889 7.952191 6.790266 42 H 9.616088 9.508631 8.887960 7.926843 6.492979 36 37 38 39 40 36 H 0.000000 37 H 3.094584 0.000000 38 H 4.226845 1.751796 0.000000 39 H 3.242573 1.749637 1.748693 0.000000 40 H 7.197493 7.198024 8.314466 8.801581 0.000000 41 H 6.324685 6.481887 7.868425 8.066711 1.758698 42 H 6.468128 7.213710 8.486107 8.652075 1.771580 41 42 41 H 0.000000 42 H 1.770715 0.000000 Interatomic angles: C1-C2-N3=121.6264 C2-N3-C4=119.3398 N3-C4-C5=121.3139 C2-C1-C6=121.0045 C1-C6-C7=124.2449 C6-C7-Si8=106.867 C7-Si8-C9=109.8048 C7-Si8-C10=113.8995 C9-Si8-C10=106.0558 C7-Si8-C11=108.5287 C9-Si8-C11=109.4445 C10-Si8-C11=109.0321 C6-C7-Si12=117.5977 Si8-C7-Si12=111.9785 C7-Si12-C13=108.6167 C7-Si12-C14=110.9274 C13-Si12-C14=104.6326 C7-Si12-C15=111.3386 C13-Si12-C15=112.366 C14-Si12-C15=108.7756 C2-N3-C16=120.4512 C4-N3-C16=120.156 C2-C1-H17=117.8738 C6-C1-H17=121.1112 C1-C2-H18=121.5318 N3-C2-H18=116.8385 N3-C4-H19=116.7525 C5-C4-H19=121.9307 C4-C5-H20=118.3614 C6-C7-H21=106.9415 Si8-C7-H21=104.869 Si12-C7-H21=107.7582 Si8-C9-H22=108.5784 Si8-C9-H23=113.7604 H22-C9-H23=106.4219 Si8-C9-H24=112.5748 H22-C9-H24=106.7267 H23-C9-H24=108.37 Si8-C10-H25=107.1682 Si8-C10-H26=112.2227 H25-C10-H26=106.9251 Si8-C10-H27=114.8073 H25-C10-H27=107.0629 H26-C10-H27=108.2438 Si8-C11-H28=109.1994 Si8-C11-H29=112.5582 H28-C11-H29=107.1524 Si8-C11-H30=112.7197 H28-C11-H30=107.0013 H29-C11-H30=107.917 Si12-C13-H31=108.6468 Si12-C13-H32=115.4351 H31-C13-H32=107.2455 Si12-C13-H33=110.4723 H31-C13-H33=106.7901 H32-C13-H33=107.8729 Si12-C14-H34=108.4171 Si12-C14-H35=111.9337 H34-C14-H35=106.8803 Si12-C14-H36=114.8661 H34-C14-H36=106.4201 H35-C14-H36=107.8988 Si12-C15-H37=112.6929 Si12-C15-H38=113.3051 H37-C15-H38=107.3868 Si12-C15-H39=109.0372 H37-C15-H39=106.9909 H38-C15-H39=107.0974 N3-C16-H40=108.8511 N3-C16-H41=108.8889 H40-C16-H41=109.2899 N3-C16-H42=109.1341 H40-C16-H42=110.3587 H41-C16-H42=110.2856 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.510122 -1.148226 0.304863 2 6 0 -2.864555 -1.167946 0.480070 3 7 0 -3.647258 -0.177674 0.025369 4 6 0 -3.088511 0.855362 -0.633772 5 6 0 -1.743456 0.924274 -0.831068 6 6 0 -0.880889 -0.072345 -0.334092 7 6 0 0.603043 -0.013154 -0.644621 8 14 0 1.279127 1.678630 0.111989 9 6 0 0.821529 3.118549 -1.027184 10 6 0 3.149259 1.736475 0.297660 11 6 0 0.485687 1.938500 1.800997 12 14 0 1.690417 -1.527338 -0.120233 13 6 0 3.335910 -1.427753 -1.026833 14 6 0 0.915465 -3.155100 -0.711035 15 6 0 1.905677 -1.601859 1.750110 16 6 0 -5.131448 -0.246165 0.194827 17 1 0 -0.947425 -1.966622 0.685761 18 1 0 -3.352307 -1.979257 0.976978 19 1 0 -3.753064 1.608412 -1.000188 20 1 0 -1.354122 1.748795 -1.384438 21 1 0 0.697400 0.106097 -1.726642 22 1 0 1.499593 3.946462 -0.829034 23 1 0 -0.183334 3.499849 -0.868654 24 1 0 0.931433 2.868932 -2.080902 25 1 0 3.397163 2.691492 0.759279 26 1 0 3.658439 1.707187 -0.661440 27 1 0 3.567813 0.960565 0.927794 28 1 0 0.899439 2.836246 2.256511 29 1 0 0.678377 1.115118 2.483133 30 1 0 -0.590539 2.079077 1.742095 31 1 0 3.923170 -2.310899 -0.780396 32 1 0 3.942971 -0.563836 -0.793820 33 1 0 3.178794 -1.445051 -2.104302 34 1 0 1.710758 -3.885849 -0.844984 35 1 0 0.422432 -3.044332 -1.674948 36 1 0 0.203576 -3.599030 -0.020969 37 1 0 0.957368 -1.671227 2.279427 38 1 0 2.441590 -0.749052 2.155067 39 1 0 2.478755 -2.491015 2.006379 40 1 0 -5.518540 0.756228 0.284026 41 1 0 -5.354969 -0.795698 1.095068 42 1 0 -5.563109 -0.740630 -0.662509 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5691732 0.3077184 0.2343951 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1427.2976806087 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.66422914 A.U. after 11 cycles Convg = 0.5018D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000675408 -0.011405313 -0.000580904 2 6 -0.000017905 -0.000127000 -0.000023865 3 7 0.000206726 0.000201893 -0.000053451 4 6 -0.000075778 0.000000796 0.000030398 5 6 -0.000026545 0.000174589 0.000051010 6 6 0.002064510 0.021536300 0.001276827 7 6 -0.001123731 -0.017873018 -0.001151958 8 14 -0.000290396 -0.000182230 0.000122785 9 6 0.000000042 0.000122625 -0.000009088 10 6 0.000005497 0.000054840 0.000020177 11 6 0.000109499 -0.000031483 -0.000000216 12 14 0.000589468 0.007600068 0.000507987 13 6 -0.000025406 -0.000007384 -0.000013117 14 6 -0.000014058 -0.000025995 0.000049569 15 6 0.000066601 0.000063288 -0.000130873 16 6 -0.000137438 -0.000056735 -0.000006237 17 1 -0.000056011 -0.000030519 -0.000091402 18 1 -0.000015860 0.000009968 0.000042221 19 1 -0.000011681 -0.000000737 -0.000015161 20 1 -0.000102798 0.000151286 0.000077358 21 1 -0.000160734 0.000035915 -0.000013331 22 1 0.000015963 0.000011614 0.000025829 23 1 -0.000047194 -0.000133166 -0.000002348 24 1 -0.000013980 0.000004245 -0.000006074 25 1 -0.000013853 -0.000003753 0.000014427 26 1 -0.000027863 0.000034057 -0.000011755 27 1 -0.000112918 -0.000055670 0.000024343 28 1 -0.000029052 -0.000019311 0.000003796 29 1 -0.000125081 0.000034242 -0.000037444 30 1 -0.000024711 0.000000302 -0.000031494 31 1 -0.000005407 0.000027835 0.000009898 32 1 -0.000066155 -0.000052205 -0.000022278 33 1 0.000051928 -0.000007600 0.000016486 34 1 0.000039825 0.000017904 -0.000023367 35 1 0.000017466 -0.000034966 0.000056310 36 1 -0.000073459 0.000072000 -0.000082314 37 1 -0.000011358 -0.000040492 0.000017311 38 1 0.000157440 0.000014647 -0.000037429 39 1 -0.000053667 -0.000048636 -0.000002333 40 1 0.000003872 0.000015673 0.000028185 41 1 -0.000056930 -0.000007585 0.000009521 42 1 0.000066541 -0.000040289 -0.000037996 ------------------------------------------------------------------- Cartesian Forces: Max 0.021536300 RMS 0.002791093 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000102( 1) 3 N 2 -0.000070( 2) 1 0.000501( 42) 4 C 3 -0.000255( 3) 2 -0.000233( 43) 1 0.001727( 82) 0 5 C 4 -0.000134( 4) 3 -0.000255( 44) 2 0.000705( 83) 0 6 C 1 0.000239( 5) 2 0.000986( 45) 3 0.001921( 84) 0 7 C 6 0.000052( 6) 1 -0.000954( 46) 2 0.000884( 85) 0 8 Si 7 -0.000207( 7) 6 0.000114( 47) 1 0.002351( 86) 0 9 C 8 -0.000042( 8) 7 -0.000062( 48) 6 0.000265( 87) 0 10 C 8 -0.000038( 9) 7 -0.000433( 49) 6 -0.000514( 88) 0 11 C 8 -0.000003( 10) 7 -0.000160( 50) 6 0.000436( 89) 0 12 Si 7 -0.000126( 11) 6 0.001162( 51) 1 0.024321( 90) 0 13 C 12 -0.000013( 12) 7 0.000179( 52) 6 0.000254( 91) 0 14 C 12 0.000038( 13) 7 0.000107( 53) 6 0.000065( 92) 0 15 C 12 -0.000075( 14) 7 -0.000365( 54) 6 -0.000954( 93) 0 16 C 3 -0.000007( 15) 2 -0.000367( 55) 1 0.000069( 94) 0 17 H 1 0.000092( 16) 2 0.000110( 56) 3 -0.000055( 95) 0 18 H 2 0.000036( 17) 1 0.000056( 57) 6 -0.000017( 96) 0 19 H 4 -0.000018( 18) 3 0.000012( 58) 2 0.000001( 97) 0 20 H 5 -0.000120( 19) 4 -0.000056( 59) 3 -0.000276( 98) 0 21 H 7 -0.000059( 20) 6 0.000049( 60) 1 -0.000301( 99) 0 22 H 9 -0.000014( 21) 8 0.000056( 61) 7 -0.000020( 100) 0 23 H 9 0.000010( 22) 8 -0.000167( 62) 7 0.000216( 101) 0 24 H 9 0.000002( 23) 8 -0.000032( 63) 7 -0.000003( 102) 0 25 H 10 -0.000007( 24) 8 -0.000021( 64) 7 0.000031( 103) 0 26 H 10 0.000022( 25) 8 -0.000002( 65) 7 -0.000076( 104) 0 27 H 10 0.000109( 26) 8 -0.000107( 66) 7 -0.000078( 105) 0 28 H 11 0.000000( 27) 8 0.000056( 67) 7 -0.000043( 106) 0 29 H 11 0.000118( 28) 8 -0.000130( 68) 7 -0.000027( 107) 0 30 H 11 -0.000036( 29) 8 0.000008( 69) 7 0.000033( 108) 0 31 H 13 0.000004( 30) 12 -0.000007( 70) 7 0.000058( 109) 0 32 H 13 0.000008( 31) 12 -0.000028( 71) 7 0.000158( 110) 0 33 H 13 0.000018( 32) 12 -0.000028( 72) 7 0.000097( 111) 0 34 H 14 0.000000( 33) 12 -0.000040( 73) 7 -0.000089( 112) 0 35 H 14 0.000001( 34) 12 -0.000033( 74) 7 -0.000127( 113) 0 36 H 14 -0.000036( 35) 12 0.000178( 75) 7 -0.000172( 114) 0 37 H 15 0.000031( 36) 12 0.000064( 76) 7 -0.000022( 115) 0 38 H 15 0.000080( 37) 12 -0.000282( 77) 7 0.000061( 116) 0 39 H 15 0.000041( 38) 12 0.000122( 78) 7 -0.000015( 117) 0 40 H 16 0.000005( 39) 3 0.000058( 79) 2 0.000029( 118) 0 41 H 16 0.000054( 40) 3 -0.000015( 80) 2 -0.000041( 119) 0 42 H 16 -0.000049( 41) 3 -0.000052( 81) 2 -0.000128( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.024320679 RMS 0.002257391 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 16 out of a maximum of 130 on scan point 20 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 11 12 14 13 16 Eigenvalues --- 0.00057 0.00260 0.00300 0.00342 0.00606 Eigenvalues --- 0.00790 0.01710 0.03612 0.03946 0.04202 Eigenvalues --- 0.05342 0.06476 0.07820 0.07990 0.08094 Eigenvalues --- 0.08215 0.08312 0.08392 0.08441 0.08953 Eigenvalues --- 0.09067 0.09286 0.09523 0.09691 0.10001 Eigenvalues --- 0.10705 0.11795 0.13118 0.13831 0.16166 Eigenvalues --- 0.17212 0.17803 0.18321 0.18517 0.18756 Eigenvalues --- 0.18960 0.19592 0.19901 0.20041 0.20180 Eigenvalues --- 0.20681 0.21798 0.22047 0.22759 0.23276 Eigenvalues --- 0.23630 0.24510 0.27125 0.28436 0.29518 Eigenvalues --- 0.30040 0.30192 0.30373 0.30751 0.31206 Eigenvalues --- 0.31728 0.31765 0.32015 0.32512 0.32709 Eigenvalues --- 0.33147 0.33345 0.33395 0.33728 0.33931 Eigenvalues --- 0.34158 0.34259 0.34725 0.35119 0.35186 Eigenvalues --- 0.35676 0.36403 0.36623 0.37450 0.37624 Eigenvalues --- 0.38187 0.38398 0.38413 0.38430 0.38466 Eigenvalues --- 0.38500 0.38529 0.38556 0.38624 0.38640 Eigenvalues --- 0.38694 0.38877 0.39140 0.39290 0.39400 Eigenvalues --- 0.39562 0.39999 0.40216 0.40631 0.40833 Eigenvalues --- 0.41177 0.41256 0.41309 0.41356 0.41612 Eigenvalues --- 0.43339 0.44743 0.46714 0.47276 0.49134 Eigenvalues --- 0.51401 0.51788 0.54049 0.56294 0.58246 Eigenvalues --- 0.61628 0.68760 0.74515 0.79377 0.83991 Eigenvalues --- 1.16392 2.15626 3.50432 24.157741000.00000 RFO step: Lambda=-6.27790117D-05. Quartic linear search produced a step of -0.00162. Maximum step size ( 0.100) exceeded in Quadratic search. -- Step size scaled by 0.974 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.58110 0.00010 0.00000 -0.00043 -0.00043 2.58068 r2 2.53534 -0.00007 0.00000 0.00045 0.00045 2.53579 r3 2.54505 -0.00026 0.00000 -0.00053 -0.00053 2.54453 r4 2.57228 -0.00013 0.00000 0.00033 0.00033 2.57262 r5 2.64677 0.00024 0.00000 0.00055 0.00055 2.64733 r6 2.86715 0.00005 0.00000 0.00008 0.00008 2.86723 r7 3.72793 -0.00021 0.00000 0.00033 0.00033 3.72826 r8 3.57577 -0.00004 0.00000 0.00002 0.00002 3.57579 r9 3.55309 -0.00004 0.00000 0.00023 0.00023 3.55333 r10 3.56043 0.00000 0.00000 -0.00027 -0.00027 3.56016 r11 3.65950 -0.00013 0.00000 -0.00083 -0.00083 3.65866 r12 3.55524 -0.00001 0.00000 0.00003 0.00003 3.55527 r13 3.58511 0.00004 0.00000 0.00097 0.00097 3.58608 r14 3.56055 -0.00007 0.00000 -0.00014 -0.00014 3.56042 r15 2.82590 -0.00001 0.00000 0.00004 0.00004 2.82594 r16 2.01013 0.00009 0.00000 0.00026 0.00026 2.01038 r17 2.02037 0.00004 0.00000 0.00014 0.00014 2.02050 r18 2.02031 -0.00002 0.00000 -0.00011 -0.00011 2.02020 r19 2.01558 -0.00012 0.00000 0.00006 0.00006 2.01564 r20 2.06482 -0.00006 0.00000 -0.00111 -0.00111 2.06371 r21 2.05666 -0.00001 0.00000 -0.00009 -0.00009 2.05656 r22 2.05300 0.00001 0.00000 0.00016 0.00016 2.05316 r23 2.05686 0.00000 0.00000 -0.00010 -0.00010 2.05676 r24 2.05850 -0.00001 0.00000 -0.00007 -0.00007 2.05843 r25 2.05276 0.00002 0.00000 -0.00007 -0.00007 2.05269 r26 2.04780 0.00011 0.00000 0.00041 0.00041 2.04821 r27 2.05679 0.00000 0.00000 0.00001 0.00001 2.05680 r28 2.05311 0.00012 0.00000 -0.00004 -0.00004 2.05307 r29 2.05407 -0.00004 0.00000 0.00001 0.00001 2.05408 r30 2.05759 0.00000 0.00000 0.00003 0.00003 2.05762 r31 2.04333 0.00001 0.00000 0.00001 0.00001 2.04334 r32 2.05791 0.00002 0.00000 -0.00002 -0.00002 2.05789 r33 2.05662 0.00000 0.00000 -0.00020 -0.00020 2.05642 r34 2.05666 0.00000 0.00000 -0.00012 -0.00012 2.05654 r35 2.05281 -0.00004 0.00000 0.00039 0.00039 2.05320 r36 2.05649 0.00003 0.00000 0.00012 0.00012 2.05661 r37 2.05144 0.00008 0.00000 -0.00006 -0.00006 2.05138 r38 2.05684 0.00004 0.00000 0.00002 0.00002 2.05686 r39 2.03757 0.00001 0.00000 -0.00009 -0.00009 2.03747 r40 2.03739 0.00005 0.00000 0.00020 0.00020 2.03758 r41 2.04042 -0.00005 0.00000 -0.00010 -0.00010 2.04032 a1 2.12278 0.00050 0.00000 0.00000 0.00000 2.12279 a2 2.08287 -0.00023 0.00000 0.00007 0.00007 2.08294 a3 2.11733 -0.00025 0.00000 -0.00005 -0.00005 2.11728 a4 2.11193 0.00099 0.00000 -0.00007 -0.00007 2.11186 a5 2.16848 -0.00095 0.00000 -0.00006 -0.00006 2.16842 a6 1.86518 0.00011 0.00000 -0.00502 -0.00502 1.86016 a7 1.91646 -0.00006 0.00000 -0.00014 -0.00014 1.91632 a8 1.98792 -0.00043 0.00000 -0.00225 -0.00225 1.98567 a9 1.89418 -0.00016 0.00000 0.00176 0.00177 1.89595 a10 2.05247 0.00116 0.00000 -0.00068 -0.00068 2.05178 a11 1.89572 0.00018 0.00000 0.00175 0.00175 1.89747 a12 1.93605 0.00011 0.00000 -0.00175 -0.00175 1.93430 a13 1.94322 -0.00037 0.00000 0.00004 0.00004 1.94326 a14 2.10227 -0.00037 0.00000 -0.00202 -0.00202 2.10025 a15 2.05729 0.00011 0.00000 0.00011 0.00011 2.05740 a16 2.12113 0.00006 0.00000 0.00037 0.00037 2.12150 a17 2.03772 0.00001 0.00000 0.00030 0.00030 2.03801 a18 2.06580 -0.00006 0.00000 0.00007 0.00007 2.06586 a19 1.86648 0.00005 0.00000 0.00306 0.00306 1.86955 a20 1.89505 0.00006 0.00000 0.00052 0.00052 1.89557 a21 1.98549 -0.00017 0.00000 -0.00323 -0.00323 1.98226 a22 1.96480 -0.00003 0.00000 0.00185 0.00185 1.96665 a23 1.87044 -0.00002 0.00000 0.00072 0.00072 1.87116 a24 1.95866 0.00000 0.00000 0.00106 0.00105 1.95971 a25 2.00377 -0.00011 0.00000 -0.00182 -0.00182 2.00195 a26 1.90589 0.00006 0.00000 -0.00016 -0.00016 1.90573 a27 1.96451 -0.00013 0.00000 -0.00006 -0.00006 1.96445 a28 1.96733 0.00001 0.00000 -0.00015 -0.00015 1.96718 a29 1.89624 -0.00001 0.00000 -0.00075 -0.00075 1.89550 a30 2.01472 -0.00003 0.00000 -0.00045 -0.00045 2.01428 a31 1.92811 -0.00003 0.00000 0.00097 0.00096 1.92907 a32 1.89224 -0.00004 0.00000 0.00126 0.00126 1.89349 a33 1.95361 -0.00003 0.00000 0.00131 0.00131 1.95492 a34 2.00479 0.00018 0.00000 -0.00275 -0.00275 2.00204 a35 1.96686 0.00006 0.00000 0.00124 0.00124 1.96810 a36 1.97755 -0.00028 0.00000 -0.00188 -0.00188 1.97566 a37 1.90306 0.00012 0.00000 0.00090 0.00090 1.90396 a38 1.89981 0.00006 0.00000 0.00006 0.00006 1.89987 a39 1.90047 -0.00001 0.00000 0.00015 0.00015 1.90062 a40 1.90475 -0.00005 0.00000 -0.00017 -0.00017 1.90458 d1 0.01334 0.00173 0.00000 0.00084 0.00083 0.01418 d2 -0.01666 0.00070 0.00000 -0.00066 -0.00066 -0.01732 d3 0.02499 0.00192 0.00000 0.00197 0.00197 0.02696 d4 3.21115 0.00088 0.00000 0.00431 0.00431 3.21546 d6 4.91585 0.00027 -0.00001 -0.00160 -0.00161 4.91424 d7 2.84313 -0.00051 -0.00001 -0.00376 -0.00377 2.83936 d8 0.71998 0.00044 -0.00001 -0.00152 -0.00153 0.71845 d10 2.86636 0.00025 0.00000 0.00120 0.00120 2.86756 d11 0.86848 0.00007 0.00000 -0.00114 -0.00113 0.86735 d12 5.03478 -0.00095 0.00000 -0.00133 -0.00133 5.03346 d13 3.10884 0.00007 0.00000 0.00196 0.00196 3.11080 d14 3.14630 -0.00005 0.00000 0.00029 0.00029 3.14659 d15 3.15461 -0.00002 0.00000 0.00093 0.00093 3.15554 d16 3.11446 0.00000 0.00000 -0.00119 -0.00119 3.11326 d17 3.11042 -0.00028 0.00000 -0.00268 -0.00268 3.10774 d18 8.39967 -0.00030 0.00000 0.00915 0.00915 8.40882 d19 3.52288 -0.00002 0.00001 0.01295 0.01296 3.53584 d20 1.45844 0.00022 0.00001 0.01474 0.01475 1.47319 d21 5.58134 0.00000 0.00001 0.01424 0.01425 5.59559 d22 3.18240 0.00003 0.00001 -0.00916 -0.00916 3.17325 d23 1.13882 -0.00008 0.00001 -0.01067 -0.01066 1.12816 d24 5.25514 -0.00008 0.00001 -0.01005 -0.01004 5.24509 d25 3.07852 -0.00004 0.00001 -0.00077 -0.00077 3.07775 d26 1.00387 -0.00003 0.00001 -0.00059 -0.00059 1.00328 d27 5.15165 0.00003 0.00001 -0.00062 -0.00062 5.15103 d28 3.20240 0.00006 -0.00004 0.00747 0.00743 3.20983 d29 1.09995 0.00016 -0.00004 0.00840 0.00836 1.10831 d30 5.24153 0.00010 -0.00005 0.00784 0.00779 5.24933 d31 2.66926 -0.00009 0.00000 -0.03821 -0.03821 2.63106 d32 0.61594 -0.00013 0.00000 -0.04006 -0.04006 0.57588 d33 4.74380 -0.00017 0.00000 -0.03889 -0.03889 4.70491 d34 1.02220 -0.00002 -0.00002 0.01047 0.01045 1.03266 d35 -1.11050 0.00006 -0.00001 0.01119 0.01118 -1.09932 d36 3.09292 -0.00002 -0.00001 0.01145 0.01143 3.10435 d37 -3.67174 0.00003 -0.00008 0.03535 0.03527 -3.63647 d38 0.53342 -0.00004 -0.00008 0.03492 0.03484 0.56826 d39 -1.56859 -0.00013 -0.00008 0.03400 0.03392 -1.53466 d5 10.35235 0.00235 0.00000 0.01413 0.01414 10.36648 d9 6.28319 0.02432 0.00000 0.00000 0.00000 6.28319 Item Value Threshold Converged? Maximum Force 0.002351 0.002500 YES RMS Force 0.000410 0.001667 YES Maximum Displacement 0.040057 0.010000 NO RMS Displacement 0.009158 0.006667 NO Predicted change in Energy=-3.170870D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.365635( 1) 3 3 N 2 1.341885( 2) 1 121.627( 42) 4 4 C 3 1.346505( 3) 2 119.344( 43) 1 0.812( 82) 0 5 5 C 4 1.361370( 4) 3 121.311( 44) 2 -0.993( 83) 0 6 6 C 1 1.400905( 5) 2 121.001( 45) 3 1.545( 84) 0 7 7 C 6 1.517272( 6) 1 124.241( 46) 2 184.232( 85) 0 8 8 Si 7 1.972909( 7) 6 106.579( 47) 1 593.956( 86) 0 9 9 C 8 1.892225( 8) 7 109.797( 48) 6 281.565( 87) 0 10 10 C 8 1.880341( 9) 7 113.771( 49) 6 162.683( 88) 0 11 11 C 8 1.883953( 10) 7 108.630( 50) 6 41.164( 89) 0 12 12 Si 7 1.936081( 11) 6 117.559( 51) 1 360.000( 90) 0 13 13 C 12 1.881366( 12) 7 108.717( 52) 6 164.299( 91) 0 14 14 C 12 1.897669( 13) 7 110.827( 53) 6 49.695( 92) 0 15 15 C 12 1.884091( 14) 7 111.341( 54) 6 288.396( 93) 0 16 16 C 3 1.495421( 15) 2 120.336( 55) 1 178.236( 94) 0 17 17 H 1 1.063849( 16) 2 117.880( 56) 3 180.286( 95) 0 18 18 H 2 1.069205( 17) 1 121.553( 57) 6 180.799( 96) 0 19 19 H 4 1.069043( 18) 3 116.770( 58) 2 178.377( 97) 0 20 20 H 5 1.066632( 19) 4 118.365( 59) 3 178.061( 98) 0 21 21 H 7 1.092066( 20) 6 107.117( 60) 1 481.790( 99) 0 22 22 H 9 1.088287( 21) 8 108.608( 61) 7 202.589(100) 0 23 23 H 9 1.086486( 22) 8 113.575( 62) 7 84.407(101) 0 24 24 H 9 1.088389( 23) 8 112.681( 63) 7 320.604(102) 0 25 25 H 10 1.089274( 24) 8 107.210( 64) 7 181.814(103) 0 26 26 H 10 1.086239( 25) 8 112.283( 65) 7 64.639(104) 0 27 27 H 10 1.083864( 26) 8 114.703( 66) 7 300.522(105) 0 28 28 H 11 1.088411( 27) 8 109.190( 67) 7 176.342(106) 0 29 29 H 11 1.086439( 28) 8 112.555( 68) 7 57.484(107) 0 30 30 H 11 1.086970( 29) 8 112.711( 69) 7 295.132(108) 0 31 31 H 13 1.088845( 30) 12 108.604( 70) 7 183.910(109) 0 32 32 H 13 1.081287( 31) 12 115.410( 71) 7 63.501(110) 0 33 33 H 13 1.088988( 32) 12 110.528( 72) 7 300.764(111) 0 34 34 H 14 1.088209( 33) 12 108.489( 73) 7 150.748(112) 0 35 35 H 14 1.088273( 34) 12 112.009( 74) 7 32.996(113) 0 36 36 H 14 1.086506( 35) 12 114.708( 75) 7 269.572(114) 0 37 37 H 15 1.088311( 36) 12 112.764( 76) 7 59.167(115) 0 38 38 H 15 1.085543( 37) 12 113.197( 77) 7 -62.987(116) 0 39 39 H 15 1.088444( 38) 12 109.089( 78) 7 177.866(117) 0 40 40 H 16 1.078185( 39) 3 108.854( 79) 2 -208.355(118) 0 41 41 H 16 1.078242( 40) 3 108.897( 80) 2 32.559(119) 0 42 42 H 16 1.079692( 41) 3 109.124( 81) 2 -87.930(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.365635 3 7 0 1.142592 0.000000 2.069295 4 6 0 2.319873 0.016642 1.415989 5 6 0 2.374241 0.013321 0.055709 6 6 0 1.200366 -0.032368 -0.721532 7 6 0 1.290363 0.057802 -2.233446 8 14 0 2.332877 -1.507456 -2.829687 9 6 0 4.177042 -1.196703 -2.541582 10 6 0 2.144502 -1.890689 -4.660897 11 6 0 1.787845 -3.009320 -1.831377 12 14 0 -0.366273 0.228437 -3.220792 13 6 0 0.029185 0.797952 -4.969736 14 6 0 -1.444925 1.610831 -2.495090 15 6 0 -1.345345 -1.381163 -3.200691 16 6 0 1.109223 0.039738 3.563816 17 1 0 -0.940355 0.004698 -0.497480 18 1 0 -0.911053 0.011852 1.925135 19 1 0 3.203664 0.042997 2.016881 20 1 0 3.331140 0.058807 -0.413310 21 1 0 1.914674 0.922773 -2.467260 22 1 0 4.746183 -1.841038 -3.208875 23 1 0 4.505134 -1.432759 -1.533076 24 1 0 4.470693 -0.173527 -2.768453 25 1 0 2.733002 -2.784208 -4.865370 26 1 0 2.541343 -1.099291 -5.290277 27 1 0 1.129263 -2.099401 -4.977900 28 1 0 2.310664 -3.891044 -2.197248 29 1 0 0.723470 -3.206853 -1.923236 30 1 0 2.020962 -2.917295 -0.773695 31 1 0 -0.906643 0.960373 -5.502116 32 1 0 0.618299 0.109515 -5.559804 33 1 0 0.550861 1.753677 -4.951338 34 1 0 -2.052090 2.030567 -3.294697 35 1 0 -0.846799 2.425400 -2.091282 36 1 0 -2.136130 1.288669 -1.721176 37 1 0 -1.598276 -1.707654 -2.193790 38 1 0 -0.828336 -2.202235 -3.687463 39 1 0 -2.283769 -1.233640 -3.732017 40 1 0 1.991203 -0.449319 3.945154 41 1 0 0.233091 -0.486348 3.907665 42 1 0 1.080949 1.068665 3.889764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365635 0.000000 3 N 2.363789 1.341885 0.000000 4 C 2.717924 2.320479 1.346505 0.000000 5 C 2.374932 2.711661 2.360438 1.361370 0.000000 6 C 1.400905 2.407943 2.791613 2.413440 1.408607 7 C 2.580050 3.823841 4.305666 3.792092 2.533181 8 Si 3.965081 5.031447 5.262055 4.510965 3.261899 9 C 5.033827 5.843468 5.648023 4.536921 3.385287 10 C 5.467865 6.670283 7.062153 6.371593 5.091601 11 C 3.950486 4.740599 4.968662 4.470446 3.611276 12 Si 3.249591 4.606697 5.505805 5.362833 4.276933 13 C 5.033473 6.385492 7.171078 6.828995 5.600896 14 C 3.302735 4.425809 5.488500 5.657886 4.862576 15 C 3.736574 4.956702 5.989173 6.058169 5.136540 16 C 3.732658 2.462510 1.495421 2.465637 3.729314 17 H 1.063849 2.086980 3.305605 3.780289 3.360452 18 H 2.129860 1.069205 2.058733 3.270800 3.779936 19 H 3.785911 3.269470 2.062187 1.069043 2.129558 20 H 3.357198 3.776850 3.310065 2.090639 1.066632 21 H 3.256510 4.382758 4.693394 4.008101 2.720970 22 H 6.017686 6.844108 6.650892 5.543223 4.440975 23 H 4.969844 5.545408 5.131916 3.946278 3.025903 24 H 5.261325 6.091625 5.874536 4.708688 3.522203 25 H 6.236420 7.351635 7.640078 6.889913 5.672028 26 H 5.971088 7.208885 7.571542 6.802084 5.463094 27 H 5.519258 6.776663 7.353273 6.839371 5.599177 28 H 5.030635 5.759646 5.891350 5.322178 4.508206 29 H 3.808694 4.650160 5.138081 4.908140 4.124413 30 H 3.632286 4.143866 4.167102 3.673152 3.066142 31 H 5.658410 6.993592 7.902402 7.691633 6.523077 32 H 5.595150 6.953847 7.647878 7.180923 5.884435 33 H 5.281532 6.578980 7.260497 6.832975 5.605718 34 H 4.380560 5.482059 6.565182 6.735021 5.906514 35 H 3.312566 4.306961 5.210628 5.303854 4.561008 36 H 3.030869 3.968894 5.174781 5.596053 5.012712 37 H 3.206756 4.259116 5.348115 5.599606 4.878821 38 H 4.374170 5.574027 6.471064 6.393736 5.401530 39 H 4.545924 5.720448 6.849602 7.018453 6.131790 40 H 4.441961 3.289482 2.107338 2.592647 3.935547 41 H 3.944707 2.598611 2.107921 3.288785 4.435285 42 H 4.176214 2.946477 2.111860 2.959941 4.181667 6 7 8 9 10 6 C 0.000000 7 C 1.517272 0.000000 8 Si 2.811189 1.972909 0.000000 9 C 3.678159 3.162538 1.892225 0.000000 10 C 4.456831 3.227798 1.880341 3.017339 0.000000 11 C 3.230964 3.133111 1.883953 3.081921 3.063449 12 Si 2.961196 1.936081 3.232908 4.809788 3.587281 13 C 4.484232 3.102527 3.898937 5.203777 3.434929 14 C 3.583738 3.156289 4.909935 6.284181 5.462174 15 C 3.800805 3.154859 3.699041 5.564639 3.817177 16 C 4.286923 5.800120 6.690890 6.943787 8.511418 17 H 2.152733 2.827101 4.294164 5.639988 5.517506 18 H 3.385985 4.705544 5.953126 6.877563 7.505457 19 H 3.393787 4.661140 5.162499 4.823267 7.032331 20 H 2.154881 2.734533 3.047718 2.611780 4.821892 21 H 2.114260 1.092066 2.492440 3.100969 3.574973 22 H 4.693717 4.061988 2.465585 1.088287 2.979862 23 H 3.679835 3.612069 2.530905 1.086486 3.945319 24 H 3.860680 3.233303 2.520590 1.088389 3.455597 25 H 5.205093 4.133431 2.436022 3.163134 1.089274 26 H 4.879546 3.499718 2.502910 3.200051 1.086239 27 H 4.732267 3.494496 2.532569 4.004930 1.083864 28 H 4.277836 4.078689 2.466164 3.295665 3.177828 29 H 3.427663 3.327997 2.509939 4.043539 3.353565 30 H 2.999816 3.393500 2.512377 3.276361 4.022377 31 H 5.317801 4.040504 4.870991 6.265908 4.259776 32 H 4.875224 3.393965 3.606648 4.845670 2.671731 33 H 4.637141 3.287825 4.279249 5.259359 3.988164 34 H 4.631992 4.023685 5.653474 7.055816 5.903739 35 H 3.479616 3.192678 5.111060 6.209780 5.846317 36 H 3.725135 3.676725 5.386940 6.834199 6.088849 37 H 3.578620 3.385652 3.987281 5.808298 4.486480 38 H 4.197702 3.422106 3.348397 5.232394 3.143628 39 H 4.758705 4.085089 4.711963 6.569671 4.572101 40 H 4.751550 6.238866 6.865483 6.885798 8.727265 41 H 4.750914 6.255171 7.130475 7.592900 8.890776 42 H 4.742424 6.209622 7.304433 7.488651 9.110583 11 12 13 14 15 11 C 0.000000 12 Si 4.129621 0.000000 13 C 5.238082 1.881366 0.000000 14 C 5.677774 1.897669 2.992933 0.000000 15 C 3.787188 1.884091 3.125283 3.075682 0.000000 16 C 6.234211 6.945762 8.634980 6.760351 7.335013 17 H 4.278628 2.792143 4.644387 2.612413 3.064634 18 H 5.524755 5.179214 7.002946 4.730765 5.329465 19 H 5.111778 6.341298 7.711037 6.665236 7.067162 20 H 3.715653 4.645600 5.675409 5.436303 5.631387 21 H 3.985196 2.500526 3.135767 3.429447 4.058788 22 H 3.466144 5.515439 5.684626 7.124234 6.108867 23 H 3.155659 5.416508 6.068017 6.752193 6.083724 24 H 4.014662 4.874671 5.051377 6.184917 5.955796 25 H 3.185767 4.624518 4.489253 6.510736 4.623051 26 H 4.022432 3.807868 3.164367 5.572088 4.421783 27 H 3.341001 3.277634 3.099176 5.153311 3.130179 28 H 1.088411 5.018342 5.905803 6.668117 4.546735 29 H 1.086439 3.830458 5.079533 5.314041 3.040564 30 H 1.086970 4.645729 5.947856 5.956467 4.425159 31 H 6.040949 2.456048 1.088845 3.123308 3.312372 32 H 4.999614 2.540571 1.081287 3.987897 3.412248 33 H 5.826700 2.482394 1.088988 3.168079 4.060491 34 H 6.502835 2.468828 2.942244 1.088209 3.485431 35 H 6.045253 2.516613 3.420735 1.088273 3.996155 36 H 5.820861 2.550556 3.934785 1.086506 3.153142 37 H 3.645750 2.514163 4.078304 3.335662 1.088311 38 H 3.307695 2.517826 3.373527 4.042451 1.085543 39 H 4.831512 2.464916 3.317992 3.213202 1.088444 40 H 6.321651 7.574155 9.213059 7.584717 7.941283 41 H 6.459044 7.189232 8.972137 6.943282 7.336271 42 H 7.061241 7.304824 8.925819 6.887695 7.884359 16 17 18 19 20 16 C 0.000000 17 H 4.549299 0.000000 18 H 2.601455 2.422802 0.000000 19 H 2.603786 4.847305 4.115858 0.000000 20 H 4.555745 4.272667 4.844248 2.433583 0.000000 21 H 6.148364 3.588047 5.301664 4.747949 2.640365 22 H 7.914173 6.564687 7.861016 5.765195 3.664279 23 H 6.299108 5.726437 6.586441 4.058802 2.203839 24 H 7.172349 5.870990 7.143341 4.954964 2.626644 25 H 9.036731 6.352166 8.198051 7.455199 5.316140 26 H 9.041201 6.025937 8.075633 7.425500 5.074424 27 H 8.805523 5.365139 7.501478 7.603944 5.508322 28 H 7.077031 5.351181 6.527335 5.833782 4.452542 29 H 6.387244 3.887821 5.276522 5.677799 4.443462 30 H 5.328162 4.169380 4.945735 4.236677 3.271639 31 H 9.332868 5.095178 7.487575 8.618093 6.683382 32 H 9.137085 5.297878 7.640207 8.005916 5.817945 33 H 8.703861 5.011936 7.242722 7.649828 5.585360 34 H 7.810026 3.628295 5.711727 7.732157 6.416339 35 H 6.441859 2.899786 4.686251 6.241723 5.086406 36 H 6.326396 2.139133 4.052982 6.636126 5.754487 37 H 6.598026 2.498495 4.516029 6.622172 5.530790 38 H 7.833366 3.880605 6.034093 7.337413 5.756182 39 H 8.146353 3.714900 5.953064 8.049321 6.649169 40 H 1.078185 5.342017 3.565984 2.330381 4.588009 41 H 1.078242 4.585128 2.342583 3.560839 5.344710 42 H 1.079692 4.946272 2.990768 3.010915 4.959801 21 22 23 24 25 21 H 0.000000 22 H 4.025678 0.000000 23 H 3.623771 1.741579 0.000000 24 H 2.797467 1.746556 1.764372 0.000000 25 H 4.490245 2.772444 4.008871 3.772570 0.000000 26 H 3.528581 3.121497 4.252556 3.307419 1.748206 27 H 4.006709 4.034639 4.869058 4.444749 1.747456 28 H 4.837618 3.340310 3.361545 4.337272 2.919303 29 H 4.332290 4.438528 4.195308 4.894602 3.587896 30 H 4.198283 3.809890 2.991925 4.184316 4.155300 31 H 4.143863 6.712772 7.125145 6.137947 5.260642 32 H 3.450479 5.135265 5.805224 4.765783 3.650732 33 H 2.953139 5.793003 6.121615 4.883051 5.036024 34 H 4.200842 7.823887 7.622015 6.905190 6.967509 35 H 3.166224 7.122706 6.621191 5.957239 6.902938 36 H 4.135158 7.705488 7.179689 6.847256 7.083977 37 H 4.397129 6.426535 6.145219 6.286188 5.201565 38 H 4.333436 5.606672 5.803393 5.748038 3.795956 39 H 4.886374 7.075510 7.138921 6.904712 5.371847 40 H 6.558013 7.791465 6.107209 7.162154 9.144796 41 H 6.741884 8.535122 6.981955 7.913638 9.407223 42 H 6.413122 8.502411 6.883993 7.573986 9.707023 26 27 28 29 30 26 H 0.000000 27 H 1.758343 0.000000 28 H 4.172999 3.512508 0.000000 29 H 4.368460 3.274460 1.749967 0.000000 30 H 4.896473 4.374862 1.748891 1.757490 0.000000 31 H 4.021903 3.712403 6.693987 5.729871 6.779760 32 H 2.287346 2.340728 5.493209 4.922802 5.834027 33 H 3.495186 3.896341 6.522637 5.814297 6.436760 34 H 5.905758 5.478213 7.436632 6.084012 6.886693 35 H 5.842646 5.719371 7.062454 5.849466 6.205197 36 H 6.349770 5.722592 6.843248 5.331778 5.989095 37 H 5.205265 3.917168 4.477389 2.776923 4.071705 38 H 3.891045 2.346912 3.863436 2.555359 4.137614 39 H 5.072271 3.735044 5.525045 4.026009 5.487902 40 H 9.274605 9.115185 7.048165 6.606749 5.325347 41 H 9.502939 9.075149 7.292340 6.452985 5.569660 42 H 9.544943 9.416711 7.947493 7.224875 6.206396 31 32 33 34 35 31 H 0.000000 32 H 1.747208 0.000000 33 H 1.748430 1.754437 0.000000 34 H 2.707409 3.994011 3.097818 0.000000 35 H 3.712637 4.420461 3.253395 1.748378 0.000000 36 H 3.989351 4.869532 4.227303 1.741679 1.758269 37 H 4.306013 4.421013 4.919723 3.923295 4.202066 38 H 3.647079 3.307960 4.375934 4.423624 4.895215 39 H 3.137423 3.683323 4.294873 3.301511 4.259750 40 H 9.981766 9.619843 9.277680 8.655258 7.263389 41 H 9.588325 9.494019 9.143337 7.964354 6.755132 42 H 9.600504 9.509382 8.883430 7.896687 6.428830 36 37 38 39 40 36 H 0.000000 37 H 3.080682 0.000000 38 H 4.214619 1.751707 0.000000 39 H 3.229136 1.749495 1.748841 0.000000 40 H 7.222380 7.221800 8.323422 8.822103 0.000000 41 H 6.359854 6.486389 7.858554 8.078228 1.758901 42 H 6.471526 7.203876 8.471041 8.643697 1.770849 41 42 41 H 0.000000 42 H 1.771229 0.000000 Interatomic angles: C1-C2-N3=121.6266 C2-N3-C4=119.3437 N3-C4-C5=121.3112 C2-C1-C6=121.0006 C1-C6-C7=124.2413 C6-C7-Si8=106.5792 C7-Si8-C9=109.7969 C7-Si8-C10=113.7708 C9-Si8-C10=106.2236 C7-Si8-C11=108.6299 C9-Si8-C11=109.4019 C10-Si8-C11=108.9412 C6-C7-Si12=117.5585 Si8-C7-Si12=111.5892 C7-Si12-C13=108.7172 C7-Si12-C14=110.8271 C13-Si12-C14=104.7417 C7-Si12-C15=111.3407 C13-Si12-C15=112.1949 C14-Si12-C15=108.8375 C2-N3-C16=120.3357 C4-N3-C16=120.27 C2-C1-H17=117.8801 C6-C1-H17=121.1071 C1-C2-H18=121.5529 N3-C2-H18=116.8165 N3-C4-H19=116.7695 C5-C4-H19=121.9162 C4-C5-H20=118.3653 C6-C7-H21=107.1171 Si8-C7-H21=105.1653 Si12-C7-H21=108.0696 Si8-C9-H22=108.6083 Si8-C9-H23=113.5753 H22-C9-H23=106.415 Si8-C9-H24=112.6809 H22-C9-H24=106.719 H23-C9-H24=108.4369 Si8-C10-H25=107.2097 Si8-C10-H26=112.2831 H25-C10-H26=106.9473 Si8-C10-H27=114.7032 H25-C10-H27=107.0497 H26-C10-H27=108.2422 Si8-C11-H28=109.1904 Si8-C11-H29=112.5547 H28-C11-H29=107.1506 Si8-C11-H30=112.7112 H28-C11-H30=107.0174 H29-C11-H30=107.9252 Si12-C13-H31=108.6039 Si12-C13-H32=115.4096 H31-C13-H32=107.2425 Si12-C13-H33=110.5276 H31-C13-H33=106.8024 H32-C13-H33=107.878 Si12-C14-H34=108.4892 Si12-C14-H35=112.0089 H34-C14-H35=106.8937 Si12-C14-H36=114.7084 H34-C14-H36=106.4278 H35-C14-H36=107.8958 Si12-C15-H37=112.7638 Si12-C15-H38=113.1972 H37-C15-H38=107.3765 Si12-C15-H39=109.0887 H37-C15-H39=106.9731 H38-C15-H39=107.1122 N3-C16-H40=108.8544 N3-C16-H41=108.8973 H40-C16-H41=109.3044 N3-C16-H42=109.1241 H40-C16-H42=110.2987 H41-C16-H42=110.3296 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.506697 -1.140546 0.313384 2 6 0 -2.860609 -1.161362 0.490718 3 7 0 -3.646379 -0.177975 0.025775 4 6 0 -3.091263 0.848075 -0.646640 5 6 0 -1.746504 0.917749 -0.846881 6 6 0 -0.880549 -0.069221 -0.336797 7 6 0 0.601926 -0.012304 -0.654829 8 14 0 1.277846 1.675070 0.112160 9 6 0 0.817136 3.122077 -1.016748 10 6 0 3.148322 1.727916 0.297108 11 6 0 0.488688 1.925659 1.804411 12 14 0 1.690592 -1.522686 -0.123829 13 6 0 3.333896 -1.432576 -1.035403 14 6 0 0.908412 -3.153374 -0.698461 15 6 0 1.916104 -1.581739 1.745785 16 6 0 -5.129691 -0.249368 0.201768 17 1 0 -0.941437 -1.953434 0.702575 18 1 0 -3.346271 -1.968391 0.996716 19 1 0 -3.757962 1.594873 -1.021685 20 1 0 -1.360136 1.735036 -1.412978 21 1 0 0.694263 0.108246 -1.736286 22 1 0 1.502807 3.944912 -0.823959 23 1 0 -0.183107 3.508473 -0.841638 24 1 0 0.911401 2.876879 -2.072959 25 1 0 3.399957 2.683320 0.755805 26 1 0 3.658146 1.692837 -0.661413 27 1 0 3.562960 0.952279 0.930529 28 1 0 0.904157 2.820565 2.263941 29 1 0 0.682725 1.098331 2.481336 30 1 0 -0.587613 2.067017 1.748766 31 1 0 3.916760 -2.318708 -0.789183 32 1 0 3.946120 -0.571811 -0.804217 33 1 0 3.174525 -1.449886 -2.112527 34 1 0 1.703691 -3.876265 -0.869222 35 1 0 0.375942 -3.040490 -1.640836 36 1 0 0.228474 -3.607814 0.016845 37 1 0 0.971823 -1.656278 2.281694 38 1 0 2.445482 -0.719931 2.140056 39 1 0 2.499695 -2.462804 2.006275 40 1 0 -5.524175 0.753157 0.244286 41 1 0 -5.347463 -0.757670 1.127408 42 1 0 -5.559271 -0.785918 -0.630884 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5708643 0.3076624 0.2348183 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1427.9640423607 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.66424660 A.U. after 11 cycles Convg = 0.9781D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000804823 -0.011947590 -0.000672086 2 6 -0.000030933 -0.000050225 -0.000048791 3 7 0.000081110 -0.000021442 0.000004426 4 6 -0.000005007 0.000008807 -0.000005969 5 6 -0.000074876 -0.000196257 -0.000071728 6 6 0.002235687 0.023346668 0.001260342 7 6 -0.001730814 -0.019471334 -0.000795918 8 14 0.000158104 0.000020046 -0.000296084 9 6 -0.000080819 0.000016791 0.000042316 10 6 -0.000048586 0.000050511 -0.000027529 11 6 -0.000065392 0.000076858 0.000129268 12 14 0.000307387 0.008105967 0.000491400 13 6 0.000107068 0.000017285 0.000048952 14 6 -0.000013111 -0.000038367 0.000057162 15 6 0.000063559 -0.000124672 -0.000046140 16 6 -0.000045802 0.000037902 -0.000004741 17 1 -0.000072376 0.000064600 -0.000114334 18 1 -0.000007079 -0.000006682 0.000007419 19 1 -0.000002666 0.000023238 -0.000006557 20 1 0.000070721 -0.000044365 -0.000072121 21 1 -0.000052708 0.000031604 -0.000034268 22 1 0.000023809 -0.000013627 0.000004251 23 1 -0.000074803 0.000086249 0.000117484 24 1 -0.000031486 0.000006910 0.000033443 25 1 0.000017395 -0.000007739 0.000019620 26 1 0.000041301 -0.000009141 0.000007765 27 1 0.000158079 0.000035920 -0.000050477 28 1 0.000004842 0.000017225 0.000001556 29 1 -0.000021066 -0.000027931 0.000032976 30 1 0.000007943 -0.000032496 -0.000006098 31 1 0.000002211 0.000021418 0.000017916 32 1 -0.000025974 -0.000062739 -0.000046368 33 1 0.000039088 -0.000002136 0.000014826 34 1 0.000012257 0.000008858 0.000012395 35 1 0.000015074 0.000013894 0.000014745 36 1 -0.000022528 -0.000026951 -0.000021975 37 1 0.000010018 0.000025777 -0.000011045 38 1 -0.000138660 0.000040778 0.000015500 39 1 -0.000011561 0.000044331 -0.000003829 40 1 -0.000018476 -0.000016032 0.000001075 41 1 -0.000006516 -0.000005506 0.000004868 42 1 0.000030413 0.000003594 -0.000003647 ------------------------------------------------------------------- Cartesian Forces: Max 0.023346668 RMS 0.003014129 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000196( 1) 3 N 2 -0.000056( 2) 1 -0.000728( 42) 4 C 3 0.000063( 3) 2 -0.000464( 43) 1 -0.001092( 82) 0 5 C 4 0.000144( 4) 3 -0.000104( 44) 2 -0.000525( 83) 0 6 C 1 -0.000027( 5) 2 -0.000576( 45) 3 -0.001202( 84) 0 7 C 6 -0.000468( 6) 1 -0.000105( 46) 2 -0.000623( 85) 0 8 Si 7 -0.000130( 7) 6 -0.000977( 47) 1 -0.001198( 86) 0 9 C 8 -0.000113( 8) 7 -0.000905( 48) 6 0.000601( 87) 0 10 C 8 0.000018( 9) 7 0.000310( 49) 6 0.000831( 88) 0 11 C 8 0.000078( 10) 7 -0.000424( 50) 6 -0.000269( 89) 0 12 Si 7 0.000135( 11) 6 -0.000180( 51) 1 0.026840( 90) 0 13 C 12 -0.000015( 12) 7 -0.000425( 52) 6 0.000161( 91) 0 14 C 12 -0.000002( 13) 7 -0.000101( 53) 6 -0.000313( 92) 0 15 C 12 0.000051( 14) 7 0.000446( 54) 6 0.000109( 93) 0 16 C 3 -0.000001( 15) 2 -0.000105( 55) 1 -0.000100( 94) 0 17 H 1 0.000118( 16) 2 0.000135( 56) 3 0.000114( 95) 0 18 H 2 0.000010( 17) 1 0.000005( 57) 6 0.000012( 96) 0 19 H 4 -0.000005( 18) 3 0.000008( 58) 2 -0.000042( 97) 0 20 H 5 0.000093( 19) 4 0.000070( 59) 3 0.000084( 98) 0 21 H 7 0.000002( 20) 6 0.000070( 60) 1 -0.000122( 99) 0 22 H 9 0.000018( 21) 8 0.000034( 61) 7 -0.000025( 100) 0 23 H 9 0.000068( 22) 8 -0.000152( 62) 7 -0.000244( 101) 0 24 H 9 -0.000009( 23) 8 -0.000047( 63) 7 0.000075( 102) 0 25 H 10 0.000012( 24) 8 -0.000049( 64) 7 -0.000011( 103) 0 26 H 10 0.000004( 25) 8 -0.000025( 65) 7 0.000078( 104) 0 27 H 10 -0.000140( 26) 8 0.000191( 66) 7 0.000041( 105) 0 28 H 11 -0.000012( 27) 8 -0.000022( 67) 7 0.000014( 106) 0 29 H 11 0.000023( 28) 8 0.000082( 68) 7 -0.000025( 107) 0 30 H 11 -0.000007( 29) 8 0.000051( 69) 7 -0.000042( 108) 0 31 H 13 -0.000007( 30) 12 -0.000016( 70) 7 0.000050( 109) 0 32 H 13 0.000051( 31) 12 -0.000007( 71) 7 0.000119( 110) 0 33 H 13 0.000017( 32) 12 -0.000027( 72) 7 0.000069( 111) 0 34 H 14 -0.000013( 33) 12 0.000018( 73) 7 -0.000024( 112) 0 35 H 14 0.000024( 34) 12 -0.000004( 74) 7 -0.000014( 113) 0 36 H 14 0.000007( 35) 12 -0.000041( 75) 7 -0.000067( 114) 0 37 H 15 -0.000020( 36) 12 -0.000043( 76) 7 0.000010( 115) 0 38 H 15 -0.000104( 37) 12 0.000175( 77) 7 -0.000105( 116) 0 39 H 15 0.000018( 38) 12 -0.000082( 78) 7 -0.000027( 117) 0 40 H 16 -0.000007( 39) 3 0.000007( 79) 2 -0.000044( 118) 0 41 H 16 0.000010( 40) 3 0.000004( 80) 2 0.000003( 119) 0 42 H 16 0.000002( 41) 3 -0.000010( 81) 2 -0.000059( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.026839530 RMS 0.002467552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 17 out of a maximum of 130 on scan point 20 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 11 12 14 15 13 16 17 Trust test= 5.51D-01 RLast= 1.00D-01 DXMaxT set to 1.00D-01 Eigenvalues --- -0.00011 0.00216 0.00295 0.00336 0.00605 Eigenvalues --- 0.00795 0.01711 0.03626 0.04053 0.04206 Eigenvalues --- 0.05393 0.06521 0.07828 0.07990 0.08100 Eigenvalues --- 0.08219 0.08320 0.08396 0.08461 0.08954 Eigenvalues --- 0.09094 0.09288 0.09542 0.09702 0.10007 Eigenvalues --- 0.10707 0.11802 0.13119 0.13834 0.16176 Eigenvalues --- 0.17225 0.17803 0.18322 0.18517 0.18756 Eigenvalues --- 0.18959 0.19593 0.19904 0.20043 0.20186 Eigenvalues --- 0.20679 0.21797 0.22051 0.22760 0.23275 Eigenvalues --- 0.23632 0.24511 0.27132 0.28436 0.29519 Eigenvalues --- 0.30041 0.30192 0.30372 0.30750 0.31205 Eigenvalues --- 0.31728 0.31765 0.32015 0.32513 0.32712 Eigenvalues --- 0.33148 0.33346 0.33395 0.33728 0.33932 Eigenvalues --- 0.34158 0.34263 0.34728 0.35119 0.35187 Eigenvalues --- 0.35680 0.36403 0.36624 0.37458 0.37624 Eigenvalues --- 0.38189 0.38398 0.38413 0.38430 0.38466 Eigenvalues --- 0.38500 0.38529 0.38558 0.38624 0.38640 Eigenvalues --- 0.38694 0.38877 0.39140 0.39290 0.39405 Eigenvalues --- 0.39562 0.39999 0.40218 0.40631 0.40833 Eigenvalues --- 0.41177 0.41256 0.41309 0.41365 0.41612 Eigenvalues --- 0.43352 0.44748 0.46746 0.47276 0.49134 Eigenvalues --- 0.51396 0.51788 0.54057 0.56294 0.58264 Eigenvalues --- 0.61628 0.68760 0.74520 0.79364 0.83983 Eigenvalues --- 1.16434 2.15677 3.50434 24.157751000.00000 RFO step: Lambda=-1.88375968D-04. Quartic linear search produced a step of -0.30097. Maximum step size ( 0.100) exceeded in Quadratic search. -- Step size scaled by 0.069 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.58068 -0.00020 0.00013 -0.00047 -0.00035 2.58033 r2 2.53579 -0.00006 -0.00014 0.00061 0.00047 2.53627 r3 2.54453 0.00006 0.00016 -0.00056 -0.00040 2.54412 r4 2.57262 0.00014 -0.00010 0.00044 0.00034 2.57296 r5 2.64733 -0.00003 -0.00017 0.00068 0.00052 2.64784 r6 2.86723 -0.00047 -0.00002 -0.00027 -0.00030 2.86693 r7 3.72826 -0.00013 -0.00010 -0.00089 -0.00099 3.72727 r8 3.57579 -0.00011 -0.00001 0.00025 0.00025 3.57603 r9 3.55333 0.00002 -0.00007 -0.00023 -0.00031 3.55302 r10 3.56016 0.00008 0.00008 0.00006 0.00014 3.56030 r11 3.65866 0.00013 0.00025 -0.00005 0.00020 3.65886 r12 3.55527 -0.00002 -0.00001 -0.00008 -0.00008 3.55518 r13 3.58608 0.00000 -0.00029 0.00058 0.00029 3.58637 r14 3.56042 0.00005 0.00004 -0.00025 -0.00020 3.56021 r15 2.82594 0.00000 -0.00001 0.00004 0.00003 2.82597 r16 2.01038 0.00012 -0.00008 0.00022 0.00014 2.01053 r17 2.02050 0.00001 -0.00004 0.00012 0.00008 2.02058 r18 2.02020 -0.00001 0.00003 -0.00011 -0.00008 2.02012 r19 2.01564 0.00009 -0.00002 0.00002 0.00000 2.01564 r20 2.06371 0.00000 0.00033 0.00009 0.00043 2.06413 r21 2.05656 0.00002 0.00003 -0.00006 -0.00003 2.05653 r22 2.05316 0.00007 -0.00005 0.00009 0.00005 2.05321 r23 2.05676 -0.00001 0.00003 0.00003 0.00006 2.05682 r24 2.05843 0.00001 0.00002 -0.00001 0.00001 2.05844 r25 2.05269 0.00000 0.00002 0.00011 0.00013 2.05283 r26 2.04821 -0.00014 -0.00012 -0.00004 -0.00016 2.04804 r27 2.05680 -0.00001 0.00000 0.00005 0.00004 2.05684 r28 2.05307 0.00002 0.00001 -0.00020 -0.00019 2.05288 r29 2.05408 -0.00001 0.00000 0.00012 0.00012 2.05420 r30 2.05762 -0.00001 -0.00001 -0.00003 -0.00004 2.05758 r31 2.04334 0.00005 0.00000 0.00018 0.00018 2.04351 r32 2.05789 0.00002 0.00001 -0.00002 -0.00002 2.05787 r33 2.05642 -0.00001 0.00006 -0.00018 -0.00012 2.05630 r34 2.05654 0.00002 0.00004 -0.00006 -0.00003 2.05651 r35 2.05320 0.00001 -0.00012 0.00034 0.00023 2.05343 r36 2.05661 -0.00002 -0.00004 -0.00008 -0.00012 2.05649 r37 2.05138 -0.00010 0.00002 0.00003 0.00005 2.05143 r38 2.05686 0.00002 -0.00001 0.00006 0.00005 2.05691 r39 2.03747 -0.00001 0.00003 -0.00019 -0.00016 2.03732 r40 2.03758 0.00001 -0.00006 0.00017 0.00011 2.03769 r41 2.04032 0.00000 0.00003 0.00000 0.00004 2.04036 a1 2.12279 -0.00073 0.00000 -0.00006 -0.00006 2.12272 a2 2.08294 -0.00046 -0.00002 0.00004 0.00002 2.08296 a3 2.11728 -0.00010 0.00001 0.00002 0.00003 2.11731 a4 2.11186 -0.00058 0.00002 -0.00010 -0.00007 2.11178 a5 2.16842 -0.00011 0.00002 -0.00067 -0.00065 2.16777 a6 1.86016 -0.00098 0.00151 -0.00031 0.00120 1.86136 a7 1.91632 -0.00090 0.00004 -0.00083 -0.00078 1.91553 a8 1.98567 0.00031 0.00068 -0.00046 0.00021 1.98589 a9 1.89595 -0.00042 -0.00053 -0.00019 -0.00072 1.89523 a10 2.05178 -0.00018 0.00021 -0.00045 -0.00025 2.05154 a11 1.89747 -0.00043 -0.00053 -0.00122 -0.00175 1.89572 a12 1.93430 -0.00010 0.00053 -0.00175 -0.00122 1.93308 a13 1.94326 0.00045 -0.00001 0.00115 0.00114 1.94440 a14 2.10025 -0.00011 0.00061 -0.00207 -0.00146 2.09879 a15 2.05740 0.00013 -0.00003 0.00027 0.00023 2.05763 a16 2.12150 0.00001 -0.00011 0.00038 0.00027 2.12177 a17 2.03801 0.00001 -0.00009 0.00033 0.00024 2.03826 a18 2.06586 0.00007 -0.00002 -0.00002 -0.00004 2.06582 a19 1.86955 0.00007 -0.00092 -0.00027 -0.00119 1.86836 a20 1.89557 0.00003 -0.00016 0.00106 0.00091 1.89648 a21 1.98226 -0.00015 0.00097 -0.00187 -0.00090 1.98136 a22 1.96665 -0.00005 -0.00056 0.00052 -0.00004 1.96661 a23 1.87116 -0.00005 -0.00022 0.00039 0.00017 1.87133 a24 1.95971 -0.00003 -0.00032 -0.00024 -0.00056 1.95915 a25 2.00195 0.00019 0.00055 -0.00014 0.00040 2.00235 a26 1.90573 -0.00002 0.00005 -0.00007 -0.00002 1.90571 a27 1.96445 0.00008 0.00002 0.00115 0.00117 1.96562 a28 1.96718 0.00005 0.00004 -0.00082 -0.00078 1.96641 a29 1.89550 -0.00002 0.00023 0.00026 0.00049 1.89598 a30 2.01428 -0.00001 0.00013 -0.00068 -0.00054 2.01374 a31 1.92907 -0.00003 -0.00029 0.00039 0.00010 1.92917 a32 1.89349 0.00002 -0.00038 0.00111 0.00073 1.89422 a33 1.95492 0.00000 -0.00039 0.00186 0.00147 1.95639 a34 2.00204 -0.00004 0.00083 -0.00327 -0.00244 1.99960 a35 1.96810 -0.00004 -0.00037 -0.00002 -0.00040 1.96770 a36 1.97566 0.00017 0.00057 -0.00022 0.00034 1.97601 a37 1.90396 -0.00008 -0.00027 -0.00003 -0.00030 1.90366 a38 1.89987 0.00001 -0.00002 -0.00023 -0.00025 1.89962 a39 1.90062 0.00000 -0.00004 0.00022 0.00018 1.90079 a40 1.90458 -0.00001 0.00005 0.00004 0.00010 1.90467 d1 0.01418 -0.00109 -0.00025 0.00012 -0.00013 0.01405 d2 -0.01732 -0.00052 0.00020 -0.00041 -0.00021 -0.01753 d3 0.02696 -0.00120 -0.00059 0.00014 -0.00046 0.02650 d4 3.21546 -0.00062 -0.00130 -0.00053 -0.00183 3.21363 d6 4.91424 0.00060 0.00048 0.00865 0.00913 4.92337 d7 2.83936 0.00083 0.00114 0.00836 0.00949 2.84885 d8 0.71845 -0.00027 0.00046 0.00636 0.00682 0.72528 d10 2.86756 0.00016 -0.00036 -0.00039 -0.00075 2.86681 d11 0.86735 -0.00031 0.00034 -0.00211 -0.00177 0.86558 d12 5.03346 0.00011 0.00040 -0.00179 -0.00139 5.03207 d13 3.11080 -0.00010 -0.00059 -0.00042 -0.00101 3.10979 d14 3.14659 0.00011 -0.00009 0.00032 0.00023 3.14682 d15 3.15554 0.00001 -0.00028 0.00027 -0.00001 3.15554 d16 3.11326 -0.00004 0.00036 -0.00068 -0.00032 3.11295 d17 3.10774 0.00008 0.00081 -0.00051 0.00029 3.10804 d18 8.40882 -0.00012 -0.00275 -0.00308 -0.00584 8.40298 d19 3.53584 -0.00003 -0.00390 0.00700 0.00310 3.53893 d20 1.47319 -0.00024 -0.00444 0.00694 0.00250 1.47569 d21 5.59559 0.00007 -0.00429 0.00804 0.00375 5.59934 d22 3.17325 -0.00001 0.00276 -0.00346 -0.00071 3.17254 d23 1.12816 0.00008 0.00321 -0.00364 -0.00043 1.12773 d24 5.24509 0.00004 0.00302 -0.00317 -0.00015 5.24495 d25 3.07775 0.00001 0.00023 -0.00105 -0.00082 3.07693 d26 1.00328 -0.00003 0.00018 -0.00168 -0.00151 1.00177 d27 5.15103 -0.00004 0.00019 -0.00178 -0.00159 5.14944 d28 3.20983 0.00005 -0.00224 0.00564 0.00340 3.21323 d29 1.10831 0.00012 -0.00252 0.00587 0.00335 1.11166 d30 5.24933 0.00007 -0.00235 0.00615 0.00380 5.25313 d31 2.63106 -0.00002 0.01150 -0.02693 -0.01543 2.61563 d32 0.57588 -0.00001 0.01206 -0.02871 -0.01666 0.55922 d33 4.70491 -0.00007 0.01170 -0.02805 -0.01635 4.68857 d34 1.03266 0.00001 -0.00315 0.00164 -0.00151 1.03115 d35 -1.09932 -0.00010 -0.00336 0.00154 -0.00183 -1.10115 d36 3.10435 -0.00003 -0.00344 0.00188 -0.00156 3.10279 d37 -3.63647 -0.00004 -0.01061 0.04927 0.03866 -3.59781 d38 0.56826 0.00000 -0.01049 0.04937 0.03888 0.60714 d39 -1.53466 -0.00006 -0.01021 0.04808 0.03786 -1.49680 d5 10.36648 -0.00120 -0.00425 -0.00338 -0.00763 10.35885 d9 6.28319 0.02684 0.00000 0.00000 0.00000 6.28319 Item Value Threshold Converged? Maximum Force 0.001202 0.002500 YES RMS Force 0.000294 0.001667 YES Maximum Displacement 0.038883 0.010000 NO RMS Displacement 0.006866 0.006667 NO Predicted change in Energy=-2.079864D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.365452( 1) 3 3 N 2 1.342134( 2) 1 121.623( 42) 4 4 C 3 1.346293( 3) 2 119.345( 43) 1 0.805( 82) 0 5 5 C 4 1.361550( 4) 3 121.313( 44) 2 -1.004( 83) 0 6 6 C 1 1.401178( 5) 2 120.996( 45) 3 1.518( 84) 0 7 7 C 6 1.517116( 6) 1 124.204( 46) 2 184.127( 85) 0 8 8 Si 7 1.972384( 7) 6 106.648( 47) 1 593.518( 86) 0 9 9 C 8 1.892355( 8) 7 109.752( 48) 6 282.088( 87) 0 10 10 C 8 1.880179( 9) 7 113.783( 49) 6 163.227( 88) 0 11 11 C 8 1.884028( 10) 7 108.588( 50) 6 41.555( 89) 0 12 12 Si 7 1.936187( 11) 6 117.544( 51) 1 360.000( 90) 0 13 13 C 12 1.881322( 12) 7 108.617( 52) 6 164.256( 91) 0 14 14 C 12 1.897824( 13) 7 110.757( 53) 6 49.594( 92) 0 15 15 C 12 1.883983( 14) 7 111.406( 54) 6 288.316( 93) 0 16 16 C 3 1.495437( 15) 2 120.252( 55) 1 178.178( 94) 0 17 17 H 1 1.063925( 16) 2 117.894( 56) 3 180.299( 95) 0 18 18 H 2 1.069245( 17) 1 121.569( 57) 6 180.799( 96) 0 19 19 H 4 1.069000( 18) 3 116.784( 58) 2 178.359( 97) 0 20 20 H 5 1.066632( 19) 4 118.363( 59) 3 178.077( 98) 0 21 21 H 7 1.092293( 20) 6 107.049( 60) 1 481.455( 99) 0 22 22 H 9 1.088270( 21) 8 108.660( 61) 7 202.766(100) 0 23 23 H 9 1.086510( 22) 8 113.524( 62) 7 84.551(101) 0 24 24 H 9 1.088420( 23) 8 112.679( 63) 7 320.818(102) 0 25 25 H 10 1.089282( 24) 8 107.219( 64) 7 181.773(103) 0 26 26 H 10 1.086310( 25) 8 112.251( 65) 7 64.614(104) 0 27 27 H 10 1.083778( 26) 8 114.726( 66) 7 300.513(105) 0 28 28 H 11 1.088434( 27) 8 109.189( 67) 7 176.295(106) 0 29 29 H 11 1.086337( 28) 8 112.621( 68) 7 57.397(107) 0 30 30 H 11 1.087034( 29) 8 112.667( 69) 7 295.041(108) 0 31 31 H 13 1.088825( 30) 12 108.632( 70) 7 184.105(109) 0 32 32 H 13 1.081380( 31) 12 115.379( 71) 7 63.694(110) 0 33 33 H 13 1.088980( 32) 12 110.534( 72) 7 300.982(111) 0 34 34 H 14 1.088147( 33) 12 108.531( 73) 7 149.864(112) 0 35 35 H 14 1.088259( 34) 12 112.093( 74) 7 32.041(113) 0 36 36 H 14 1.086626( 35) 12 114.568( 75) 7 268.635(114) 0 37 37 H 15 1.088247( 36) 12 112.741( 76) 7 59.080(115) 0 38 38 H 15 1.085570( 37) 12 113.217( 77) 7 -63.091(116) 0 39 39 H 15 1.088472( 38) 12 109.072( 78) 7 177.777(117) 0 40 40 H 16 1.078101( 39) 3 108.840( 79) 2 -206.139(118) 0 41 41 H 16 1.078302( 40) 3 108.907( 80) 2 34.787(119) 0 42 42 H 16 1.079710( 41) 3 109.130( 81) 2 -85.760(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.365452 3 7 0 1.142849 0.000000 2.069171 4 6 0 2.319916 0.016487 1.415914 5 6 0 2.374277 0.012770 0.055454 6 6 0 1.200669 -0.031827 -0.721583 7 6 0 1.289601 0.056155 -2.233532 8 14 0 2.345623 -1.499667 -2.828958 9 6 0 4.185681 -1.176941 -2.527221 10 6 0 2.172177 -1.876828 -4.662736 11 6 0 1.805763 -3.007316 -1.836433 12 14 0 -0.368219 0.222900 -3.219761 13 6 0 0.028005 0.791645 -4.968734 14 6 0 -1.448079 1.603288 -2.491632 15 6 0 -1.345276 -1.387797 -3.199599 16 6 0 1.107412 0.041075 3.563623 17 1 0 -0.940304 0.004912 -0.497736 18 1 0 -0.910940 0.011440 1.925222 19 1 0 3.203840 0.043150 2.016521 20 1 0 3.331203 0.057876 -0.413545 21 1 0 1.907832 0.925614 -2.467917 22 1 0 4.764649 -1.811972 -3.194950 23 1 0 4.508283 -1.417161 -1.517902 24 1 0 4.472773 -0.149831 -2.744666 25 1 0 2.768245 -2.765380 -4.866981 26 1 0 2.568066 -1.079912 -5.285846 27 1 0 1.160710 -2.090868 -4.987844 28 1 0 2.335508 -3.884929 -2.202293 29 1 0 0.743104 -3.211741 -1.931794 30 1 0 2.035036 -2.915971 -0.777786 31 1 0 -0.907315 0.955919 -5.501397 32 1 0 0.615865 0.101703 -5.558465 33 1 0 0.551798 1.746207 -4.950529 34 1 0 -2.045933 2.033544 -3.292578 35 1 0 -0.851786 2.411654 -2.072959 36 1 0 -2.147979 1.274282 -1.728316 37 1 0 -1.595893 -1.715222 -2.192491 38 1 0 -0.828524 -2.207934 -3.688274 39 1 0 -2.284742 -1.240544 -3.729214 40 1 0 2.007267 -0.413328 3.945831 41 1 0 0.251974 -0.517614 3.908336 42 1 0 1.040602 1.068784 3.887854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365452 0.000000 3 N 2.363804 1.342134 0.000000 4 C 2.717921 2.320523 1.346293 0.000000 5 C 2.374959 2.711724 2.360431 1.361550 0.000000 6 C 1.401178 2.407973 2.791534 2.413284 1.408237 7 C 2.579708 3.823469 4.305571 3.792305 2.533350 8 Si 3.969125 5.034285 5.261876 4.507585 3.257011 9 C 5.029111 5.835924 5.636562 4.522572 3.371469 10 C 5.475577 6.676817 7.064033 6.368394 5.086526 11 C 3.959446 4.749399 4.973645 4.470514 3.608790 12 Si 3.248404 4.605371 5.505071 5.362663 4.276970 13 C 5.031481 6.383526 7.169497 6.827698 5.599474 14 C 3.297832 4.420924 5.484921 5.655496 4.860844 15 C 3.738072 4.957362 5.989715 6.058763 5.137318 16 C 3.731951 2.461707 1.495437 2.466460 3.730013 17 H 1.063925 2.087023 3.305837 3.780373 3.360435 18 H 2.129888 1.069245 2.058859 3.270757 3.780038 19 H 3.785870 3.269609 2.062115 1.069000 2.129526 20 H 3.357273 3.776916 3.310004 2.090774 1.066632 21 H 3.253798 4.380788 4.693307 4.010046 2.723648 22 H 6.016048 6.839765 6.641660 5.529923 4.428170 23 H 4.963566 5.535946 5.118748 3.930849 3.012331 24 H 5.249890 6.076284 5.855243 4.687524 3.502970 25 H 6.244838 7.358921 7.641952 6.885822 5.666012 26 H 5.975060 7.211168 7.569262 6.795385 5.455364 27 H 5.531507 6.788472 7.360265 6.840527 5.597579 28 H 5.039580 5.768542 5.895804 5.320969 4.504552 29 H 3.820905 4.662544 5.146144 4.910697 4.123998 30 H 3.639946 4.151834 4.171816 3.673252 3.063804 31 H 5.657064 6.992183 7.901295 7.690692 6.522038 32 H 5.593403 6.951997 7.646494 7.180042 5.883537 33 H 5.278395 6.576118 7.257738 6.830063 5.602329 34 H 4.377467 5.478904 6.561401 6.730457 5.901788 35 H 3.292229 4.285357 5.191520 5.288549 4.548875 36 H 3.037216 3.976054 5.184037 5.606274 5.022354 37 H 3.208719 4.260026 5.348313 5.599372 4.878675 38 H 4.377761 5.576879 6.473751 6.396363 5.404161 39 H 4.545991 5.719669 6.848985 7.018215 6.131963 40 H 4.446295 3.295195 2.107109 2.585144 3.930812 41 H 3.950507 2.607235 2.108106 3.282349 4.430596 42 H 4.164199 2.930471 2.111957 2.975645 4.192987 6 7 8 9 10 6 C 0.000000 7 C 1.517116 0.000000 8 Si 2.811851 1.972384 0.000000 9 C 3.671772 3.161338 1.892355 0.000000 10 C 4.458760 3.227444 1.880179 3.017360 0.000000 11 C 3.234588 3.131927 1.884028 3.080823 3.065983 12 Si 2.960944 1.936187 3.238041 4.814268 3.597868 13 C 4.482359 3.100629 3.898732 5.207935 3.436839 14 C 3.580858 3.155175 4.912667 6.282530 5.470937 15 C 3.802769 3.156083 3.711150 5.575665 3.840886 16 C 4.286840 5.800037 6.691199 6.932364 8.513816 17 H 2.152956 2.826321 4.300660 5.638378 5.529531 18 H 3.386199 4.705276 5.957423 6.871102 7.514810 19 H 3.393454 4.661269 5.157081 4.806060 7.025889 20 H 2.154556 2.735049 3.038343 2.592784 4.810617 21 H 2.113399 1.092293 2.490783 3.100459 3.569424 22 H 4.689180 4.060811 2.466408 1.088270 2.979851 23 H 3.673362 3.611468 2.530370 1.086510 3.944448 24 H 3.848825 3.230522 2.520700 1.088420 3.457492 25 H 5.207103 4.133098 2.436016 3.163343 1.089282 26 H 4.878601 3.498820 2.502393 3.199392 1.086310 27 H 4.737323 3.494647 2.532652 4.005044 1.083778 28 H 4.280976 4.077627 2.466230 3.295743 3.180083 29 H 3.433050 3.326989 2.510811 4.043054 3.358911 30 H 3.002933 3.392403 2.511909 3.272617 4.023861 31 H 5.316565 4.039178 4.873750 6.271637 4.267445 32 H 4.873936 3.392811 3.606474 4.854581 2.671896 33 H 4.633187 3.283701 4.272536 5.255694 3.979301 34 H 4.627764 4.019631 5.655465 7.051666 5.912766 35 H 3.465456 3.187428 5.108169 6.201648 5.851699 36 H 3.732676 3.681851 5.394318 6.838273 6.099513 37 H 3.580244 3.386080 3.998388 5.816217 4.508500 38 H 4.201705 3.424738 3.363819 5.249118 3.172288 39 H 4.759719 4.085881 4.724181 6.581429 4.597874 40 H 4.751936 6.238588 6.869671 6.872335 8.733639 41 H 4.751017 6.255272 7.123126 7.571337 8.888077 42 H 4.741716 6.209572 7.308596 7.489191 9.114257 11 12 13 14 15 11 C 0.000000 12 Si 4.132081 0.000000 13 C 5.234868 1.881322 0.000000 14 C 5.681060 1.897824 2.995600 0.000000 15 C 3.796065 1.883983 3.125013 3.075446 0.000000 16 C 6.240271 6.944411 8.633052 6.755528 7.334748 17 H 4.290281 2.790021 4.641810 2.605430 3.066546 18 H 5.535649 5.177848 7.001212 4.725579 5.330132 19 H 5.109326 6.341180 7.709731 6.663169 7.067530 20 H 3.707692 4.646268 5.674441 5.435833 5.632187 21 H 3.984611 2.497896 3.131418 3.423732 4.058317 22 H 3.468346 5.521563 5.688667 7.124370 6.124634 23 H 3.151773 5.419078 6.071241 6.749038 6.090413 24 H 4.012861 4.878509 5.058540 6.180125 5.965671 25 H 3.188907 4.634712 4.491291 6.519580 4.647467 26 H 4.024232 3.819398 3.170993 5.580019 4.445387 27 H 3.344751 3.288962 3.097139 5.165621 3.157863 28 H 1.088434 5.021917 5.903229 6.672314 4.558340 29 H 1.086337 3.832840 5.075576 5.319700 3.048841 30 H 1.087034 4.646653 5.944630 5.957604 4.430237 31 H 6.041522 2.456381 1.088825 3.125732 3.314074 32 H 4.993534 2.540206 1.081380 3.989998 3.410122 33 H 5.819450 2.482429 1.088980 3.172713 4.060372 34 H 6.508931 2.469505 2.941603 1.088147 3.493585 35 H 6.040177 2.517862 3.432779 1.088259 3.993579 36 H 5.828880 2.548991 3.932957 1.086626 3.145738 37 H 3.656165 2.513719 4.077861 3.335242 1.088247 38 H 3.317799 2.518004 3.372046 4.042427 1.085570 39 H 4.841108 2.464604 3.318885 3.212319 1.088472 40 H 6.340658 7.575844 9.210803 7.579385 7.952754 41 H 6.450988 7.193244 8.975895 6.953272 7.336973 42 H 7.068770 7.295099 8.918593 6.868557 7.871416 16 17 18 19 20 16 C 0.000000 17 H 4.548525 0.000000 18 H 2.599804 2.423145 0.000000 19 H 2.605483 4.847358 4.115916 0.000000 20 H 4.556687 4.272665 4.844355 2.433446 0.000000 21 H 6.148379 3.583460 5.299138 4.750638 2.645638 22 H 7.904902 6.566774 7.858327 5.747784 3.645176 23 H 6.286038 5.722773 6.577537 4.040572 2.186516 24 H 7.152385 5.862938 7.128691 4.931159 2.603929 25 H 9.039338 6.365387 8.208602 7.447159 5.302903 26 H 9.038983 6.034194 8.080472 7.415527 5.061250 27 H 8.813377 5.382158 7.516776 7.601943 5.500213 28 H 7.082903 5.363517 6.538922 5.829425 4.442605 29 H 6.396338 3.903491 5.291629 5.677916 4.437763 30 H 5.334083 4.178831 4.955276 4.234460 3.264427 31 H 9.331166 5.093342 7.486437 8.617067 6.682646 32 H 9.135523 5.295470 7.638380 8.005089 5.817661 33 H 8.700975 5.008577 7.240509 7.646797 5.582094 34 H 7.805192 3.626142 5.709865 7.727116 6.411372 35 H 6.420993 2.877771 4.663687 6.227500 5.078516 36 H 6.334270 2.141052 4.058740 6.646913 5.764521 37 H 6.597370 2.502170 4.517310 6.621563 5.530353 38 H 7.835554 3.884420 6.036867 7.339756 5.758565 39 H 8.144613 3.714987 5.952096 8.048967 6.649691 40 H 1.078101 5.348680 3.574803 2.315685 4.580284 41 H 1.078302 4.594347 2.359027 3.550625 5.337743 42 H 1.079710 4.928408 2.962839 3.038653 4.977030 21 22 23 24 25 21 H 0.000000 22 H 4.022979 0.000000 23 H 3.626772 1.741864 0.000000 24 H 2.795013 1.746613 1.764181 0.000000 25 H 4.485448 2.773140 4.007712 3.775014 0.000000 26 H 3.521188 3.119734 4.251539 3.309163 1.748233 27 H 4.000923 4.034926 4.868329 4.446261 1.747495 28 H 4.836816 3.344137 3.358456 4.337399 2.922536 29 H 4.331481 4.441593 4.191468 4.893515 3.593849 30 H 4.198868 3.809499 2.985156 4.178840 4.157136 31 H 4.138595 6.719531 7.129408 6.145535 5.268803 32 H 3.449563 5.144003 5.812402 4.780844 3.651171 33 H 2.945430 5.787124 6.119118 4.882094 5.027328 34 H 4.188058 7.821864 7.616731 6.896439 6.977443 35 H 3.159082 7.116335 6.610466 5.946707 6.907449 36 H 4.137412 7.711057 7.182894 6.848023 7.095022 37 H 4.396130 6.439781 6.148567 6.291586 5.225076 38 H 4.335439 5.628831 5.815268 5.764541 3.825812 39 H 4.884750 7.092664 7.146068 6.915418 5.399288 40 H 6.552772 7.781395 6.092219 7.135187 9.152971 41 H 6.743988 8.514474 6.954812 7.887512 9.401609 42 H 6.416262 8.504904 6.886721 7.566713 9.712501 26 27 28 29 30 26 H 0.000000 27 H 1.758262 0.000000 28 H 4.174985 3.515409 0.000000 29 H 4.373196 3.281797 1.749886 0.000000 30 H 4.896716 4.378335 1.748823 1.757357 0.000000 31 H 4.033527 3.717980 6.695805 5.730213 6.779488 32 H 2.298178 2.330201 5.487650 4.914046 5.828832 33 H 3.487796 3.885268 6.514915 5.807805 6.430215 34 H 5.912335 5.492473 7.444063 6.094545 6.890296 35 H 5.848851 5.728822 7.058507 5.846894 6.196353 36 H 6.359192 5.735519 6.851552 5.340802 5.996610 37 H 5.225994 3.943851 4.490393 2.788985 4.077601 38 H 3.919373 2.378999 3.877054 2.561808 4.143938 39 H 5.098887 3.765414 5.538137 4.035367 5.493492 40 H 9.272685 9.129148 7.068181 6.631418 5.345704 41 H 9.498076 9.079810 7.281463 6.450322 5.557982 42 H 9.544988 9.422093 7.956503 7.230470 6.215735 31 32 33 34 35 31 H 0.000000 32 H 1.747289 0.000000 33 H 1.748434 1.754446 0.000000 34 H 2.708617 3.993923 3.095088 0.000000 35 H 3.725109 4.431548 3.270058 1.748264 0.000000 36 H 3.984564 4.866602 4.230149 1.741783 1.758553 37 H 4.307899 4.418469 4.919434 3.932680 4.195127 38 H 3.647409 3.304285 4.374220 4.430440 4.893912 39 H 3.140444 3.682568 4.296306 3.311696 4.258532 40 H 9.980969 9.619401 9.269692 8.649287 7.237439 41 H 9.594703 9.494013 9.148457 7.977590 6.750910 42 H 9.589847 9.505187 8.877772 7.875028 6.396540 36 37 38 39 40 36 H 0.000000 37 H 3.075287 0.000000 38 H 4.208114 1.751852 0.000000 39 H 3.216621 1.749671 1.748740 0.000000 40 H 7.232567 7.235792 8.339177 8.832436 0.000000 41 H 6.382985 6.486060 7.857044 8.080206 1.758788 42 H 6.461473 7.188351 8.463346 8.626159 1.770440 41 42 41 H 0.000000 42 H 1.771725 0.000000 Interatomic angles: C1-C2-N3=121.623 C2-N3-C4=119.3449 N3-C4-C5=121.3129 C2-C1-C6=120.9963 C1-C6-C7=124.2041 C6-C7-Si8=106.6481 C7-Si8-C9=109.7519 C7-Si8-C10=113.783 C9-Si8-C10=106.226 C7-Si8-C11=108.5885 C9-Si8-C11=109.3355 C10-Si8-C11=109.0777 C6-C7-Si12=117.5443 Si8-C7-Si12=111.8756 C7-Si12-C13=108.6169 C7-Si12-C14=110.7571 C13-Si12-C14=104.8698 C7-Si12-C15=111.4059 C13-Si12-C15=112.1871 C14-Si12-C15=108.8232 C2-N3-C16=120.2521 C4-N3-C16=120.3505 C2-C1-H17=117.8935 C6-C1-H17=121.0987 C1-C2-H18=121.5686 N3-C2-H18=116.8047 N3-C4-H19=116.7835 C5-C4-H19=121.9004 C4-C5-H20=118.3628 C6-C7-H21=107.0491 Si8-C7-H21=105.0742 Si12-C7-H21=107.8646 Si8-C9-H22=108.6603 Si8-C9-H23=113.5237 H22-C9-H23=106.4395 Si8-C9-H24=112.6785 H22-C9-H24=106.7231 H23-C9-H24=108.4157 Si8-C10-H25=107.2193 Si8-C10-H26=112.2512 H25-C10-H26=106.944 Si8-C10-H27=114.7264 H25-C10-H27=107.0588 H26-C10-H27=108.2361 Si8-C11-H28=109.1891 Si8-C11-H29=112.6215 H28-C11-H29=107.1491 Si8-C11-H30=112.6668 H28-C11-H30=107.0052 H29-C11-H30=107.916 Si12-C13-H31=108.6319 Si12-C13-H32=115.3785 H31-C13-H32=107.2444 Si12-C13-H33=110.5335 H31-C13-H33=106.8048 H32-C13-H33=107.8727 Si12-C14-H34=108.5309 Si12-C14-H35=112.093 H34-C14-H35=106.8889 Si12-C14-H36=114.5684 H34-C14-H36=106.4329 H35-C14-H36=107.9134 Si12-C15-H37=112.7411 Si12-C15-H38=113.2169 H37-C15-H38=107.3921 Si12-C15-H39=109.0716 H37-C15-H39=106.9912 H38-C15-H39=107.0994 N3-C16-H40=108.8402 N3-C16-H41=108.9074 H40-C16-H41=109.2958 N3-C16-H42=109.1296 H40-C16-H42=110.2656 H41-C16-H42=110.3698 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.506747 -1.143600 0.309077 2 6 0 -2.860609 -1.163824 0.485450 3 7 0 -3.645021 -0.176689 0.025465 4 6 0 -3.088312 0.852371 -0.640578 5 6 0 -1.743129 0.921784 -0.839288 6 6 0 -0.878979 -0.069362 -0.335300 7 6 0 0.604102 -0.012254 -0.649706 8 14 0 1.278698 1.677154 0.112604 9 6 0 0.805900 3.121412 -1.015044 10 6 0 3.149894 1.736872 0.286187 11 6 0 0.494755 1.926551 1.807537 12 14 0 1.690069 -1.526034 -0.122482 13 6 0 3.334087 -1.431671 -1.032248 14 6 0 0.904232 -3.152650 -0.704133 15 6 0 1.914274 -1.593592 1.746892 16 6 0 -5.128439 -0.249789 0.199987 17 1 0 -0.942447 -1.959386 0.693780 18 1 0 -3.347756 -1.972826 0.986936 19 1 0 -3.753668 1.602021 -1.012179 20 1 0 -1.355442 1.742002 -1.400218 21 1 0 0.697794 0.106792 -1.731443 22 1 0 1.491120 3.946389 -0.830063 23 1 0 -0.193947 3.505215 -0.832005 24 1 0 0.891259 2.874275 -2.071593 25 1 0 3.401041 2.693558 0.742490 26 1 0 3.653534 1.702980 -0.675721 27 1 0 3.571551 0.963202 0.917230 28 1 0 0.910019 2.822405 2.265455 29 1 0 0.691481 1.100105 2.484600 30 1 0 -0.581939 2.066444 1.754606 31 1 0 3.915809 -2.320315 -0.792559 32 1 0 3.947095 -0.573306 -0.793893 33 1 0 3.175506 -1.440305 -2.109585 34 1 0 1.698279 -3.872484 -0.892261 35 1 0 0.358524 -3.032629 -1.637999 36 1 0 0.235216 -3.614411 0.016943 37 1 0 0.969298 -1.667568 2.281523 38 1 0 2.446226 -0.735291 2.145401 39 1 0 2.495086 -2.477597 2.003723 40 1 0 -5.527654 0.751631 0.209381 41 1 0 -5.346354 -0.729091 1.141006 42 1 0 -5.553385 -0.814151 -0.616525 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5699894 0.3079260 0.2347257 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1427.7970017869 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.66425621 A.U. after 10 cycles Convg = 0.7681D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000745713 -0.011773461 -0.000709562 2 6 -0.000016421 -0.000098478 -0.000011627 3 7 0.000100540 0.000123428 -0.000010035 4 6 -0.000046341 -0.000002765 0.000008076 5 6 0.000008218 0.000045628 0.000011299 6 6 0.001959047 0.022690038 0.001385750 7 6 -0.001469592 -0.018824855 -0.000895757 8 14 -0.000080903 0.000002940 -0.000146855 9 6 -0.000012137 0.000039785 0.000013865 10 6 -0.000008947 0.000029536 0.000013109 11 6 0.000060628 0.000002802 0.000049619 12 14 0.000557467 0.007868845 0.000396273 13 6 0.000027031 0.000034342 0.000018820 14 6 -0.000024271 -0.000039602 0.000024499 15 6 0.000085720 -0.000047081 -0.000095112 16 6 -0.000065029 -0.000039389 -0.000004826 17 1 -0.000027579 0.000028058 -0.000050261 18 1 -0.000007028 0.000018739 0.000019296 19 1 -0.000005319 -0.000006896 -0.000005987 20 1 -0.000065771 0.000017792 0.000074583 21 1 -0.000019429 0.000024798 -0.000021532 22 1 0.000001900 -0.000013018 0.000016323 23 1 0.000004181 -0.000035280 -0.000007903 24 1 -0.000013708 -0.000005347 -0.000020267 25 1 -0.000003421 -0.000008066 0.000009660 26 1 -0.000005952 0.000017254 0.000011284 27 1 -0.000016554 -0.000026638 0.000005219 28 1 -0.000008995 0.000000177 0.000017089 29 1 -0.000107174 0.000012709 -0.000026421 30 1 -0.000008093 -0.000016726 -0.000037397 31 1 -0.000005937 0.000022496 0.000007794 32 1 -0.000060916 -0.000036579 -0.000012730 33 1 0.000043280 0.000011921 0.000002692 34 1 -0.000010441 -0.000005460 -0.000002458 35 1 0.000019139 -0.000013148 0.000008855 36 1 -0.000029348 0.000024504 -0.000034500 37 1 -0.000006891 -0.000027987 0.000016150 38 1 0.000016830 0.000002573 -0.000032620 39 1 -0.000018923 0.000015255 0.000019192 40 1 0.000000322 0.000006154 0.000011614 41 1 -0.000027823 -0.000005346 0.000005531 42 1 0.000034351 -0.000013652 -0.000020743 ------------------------------------------------------------------- Cartesian Forces: Max 0.022690038 RMS 0.002927908 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000077( 1) 3 N 2 -0.000020( 2) 1 0.000408( 42) 4 C 3 -0.000138( 3) 2 -0.000006( 43) 1 0.000304( 82) 0 5 C 4 -0.000088( 4) 3 -0.000059( 44) 2 0.000141( 83) 0 6 C 1 0.000123( 5) 2 0.000677( 45) 3 0.000309( 84) 0 7 C 6 -0.000001( 6) 1 -0.000719( 46) 2 0.000056( 85) 0 8 Si 7 -0.000076( 7) 6 0.000417( 47) 1 0.000914( 86) 0 9 C 8 -0.000021( 8) 7 0.000037( 48) 6 0.000022( 87) 0 10 C 8 -0.000038( 9) 7 -0.000092( 49) 6 -0.000112( 88) 0 11 C 8 0.000021( 10) 7 -0.000215( 50) 6 0.000211( 89) 0 12 Si 7 0.000004( 11) 6 0.000816( 51) 1 0.025190( 90) 0 13 C 12 -0.000005( 12) 7 0.000003( 52) 6 0.000000( 91) 0 14 C 12 0.000000( 13) 7 0.000141( 53) 6 -0.000097( 92) 0 15 C 12 0.000008( 14) 7 -0.000079( 54) 6 -0.000532( 93) 0 16 C 3 -0.000008( 15) 2 -0.000172( 55) 1 0.000048( 94) 0 17 H 1 0.000048( 16) 2 0.000063( 56) 3 0.000050( 95) 0 18 H 2 0.000016( 17) 1 0.000026( 57) 6 -0.000032( 96) 0 19 H 4 -0.000008( 18) 3 0.000004( 58) 2 0.000012( 97) 0 20 H 5 -0.000091( 19) 4 -0.000078( 59) 3 -0.000037( 98) 0 21 H 7 0.000013( 20) 6 0.000039( 60) 1 -0.000060( 99) 0 22 H 9 -0.000001( 21) 8 0.000006( 61) 7 -0.000040( 100) 0 23 H 9 0.000002( 22) 8 -0.000009( 62) 7 0.000068( 101) 0 24 H 9 -0.000005( 23) 8 -0.000035( 63) 7 -0.000034( 102) 0 25 H 10 0.000003( 24) 8 -0.000018( 64) 7 0.000018( 103) 0 26 H 10 0.000004( 25) 8 -0.000034( 65) 7 -0.000024( 104) 0 27 H 10 0.000019( 26) 8 -0.000014( 66) 7 -0.000045( 105) 0 28 H 11 -0.000010( 27) 8 0.000032( 67) 7 0.000009( 106) 0 29 H 11 0.000105( 28) 8 -0.000075( 68) 7 -0.000012( 107) 0 30 H 11 -0.000040( 29) 8 0.000025( 69) 7 -0.000011( 108) 0 31 H 13 0.000005( 30) 12 -0.000007( 70) 7 0.000047( 109) 0 32 H 13 -0.000003( 31) 12 -0.000025( 71) 7 0.000131( 110) 0 33 H 13 0.000031( 32) 12 -0.000002( 72) 7 0.000062( 111) 0 34 H 14 0.000005( 33) 12 -0.000001( 73) 7 0.000021( 112) 0 35 H 14 0.000004( 34) 12 -0.000041( 74) 7 -0.000027( 113) 0 36 H 14 -0.000013( 35) 12 0.000060( 75) 7 -0.000076( 114) 0 37 H 15 0.000025( 36) 12 0.000040( 76) 7 -0.000018( 115) 0 38 H 15 0.000021( 37) 12 -0.000043( 77) 7 -0.000041( 116) 0 39 H 15 0.000009( 38) 12 -0.000013( 78) 7 -0.000056( 117) 0 40 H 16 0.000002( 39) 3 0.000024( 79) 2 0.000011( 118) 0 41 H 16 0.000027( 40) 3 -0.000006( 80) 2 -0.000021( 119) 0 42 H 16 -0.000021( 41) 3 -0.000032( 81) 2 -0.000064( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.025190418 RMS 0.002306202 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 18 out of a maximum of 130 on scan point 20 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 12 14 15 13 16 17 18 Trust test= 4.62D-01 RLast= 7.52D-02 DXMaxT set to 1.00D-01 Eigenvalues --- -0.00042 0.00187 0.00281 0.00330 0.00581 Eigenvalues --- 0.00796 0.01716 0.03629 0.04094 0.04209 Eigenvalues --- 0.05424 0.06562 0.07832 0.07992 0.08103 Eigenvalues --- 0.08215 0.08323 0.08397 0.08480 0.08957 Eigenvalues --- 0.09111 0.09291 0.09555 0.09711 0.10016 Eigenvalues --- 0.10706 0.11802 0.13119 0.13838 0.16182 Eigenvalues --- 0.17236 0.17803 0.18321 0.18517 0.18756 Eigenvalues --- 0.18958 0.19594 0.19905 0.20046 0.20190 Eigenvalues --- 0.20677 0.21797 0.22052 0.22760 0.23274 Eigenvalues --- 0.23633 0.24511 0.27137 0.28437 0.29523 Eigenvalues --- 0.30042 0.30192 0.30373 0.30750 0.31205 Eigenvalues --- 0.31728 0.31765 0.32015 0.32514 0.32714 Eigenvalues --- 0.33149 0.33347 0.33395 0.33729 0.33932 Eigenvalues --- 0.34158 0.34263 0.34729 0.35118 0.35187 Eigenvalues --- 0.35680 0.36403 0.36625 0.37462 0.37623 Eigenvalues --- 0.38189 0.38398 0.38413 0.38430 0.38466 Eigenvalues --- 0.38500 0.38529 0.38560 0.38624 0.38640 Eigenvalues --- 0.38694 0.38877 0.39140 0.39290 0.39406 Eigenvalues --- 0.39562 0.39999 0.40218 0.40631 0.40833 Eigenvalues --- 0.41177 0.41256 0.41309 0.41373 0.41612 Eigenvalues --- 0.43364 0.44751 0.46756 0.47276 0.49134 Eigenvalues --- 0.51395 0.51789 0.54061 0.56296 0.58271 Eigenvalues --- 0.61628 0.68764 0.74528 0.79366 0.83975 Eigenvalues --- 1.16493 2.15703 3.50434 24.157761000.00000 RFO step: Lambda=-4.27713055D-04. Quartic linear search produced a step of -0.18181. Maximum step size ( 0.100) exceeded in Quadratic search. -- Step size scaled by 0.017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.58033 0.00008 0.00006 -0.00033 -0.00026 2.58007 r2 2.53627 -0.00002 -0.00009 0.00045 0.00037 2.53663 r3 2.54412 -0.00014 0.00007 -0.00046 -0.00038 2.54374 r4 2.57296 -0.00009 -0.00006 0.00034 0.00028 2.57324 r5 2.64784 0.00012 -0.00009 0.00038 0.00029 2.64813 r6 2.86693 0.00000 0.00005 -0.00002 0.00003 2.86697 r7 3.72727 -0.00008 0.00018 0.00042 0.00060 3.72787 r8 3.57603 -0.00002 -0.00004 -0.00020 -0.00024 3.57579 r9 3.55302 -0.00004 0.00006 -0.00001 0.00004 3.55307 r10 3.56030 0.00002 -0.00003 -0.00002 -0.00005 3.56025 r11 3.65886 0.00000 -0.00004 0.00036 0.00032 3.65918 r12 3.55518 0.00000 0.00002 0.00030 0.00032 3.55550 r13 3.58637 0.00000 -0.00005 0.00010 0.00005 3.58642 r14 3.56021 0.00001 0.00004 0.00002 0.00005 3.56026 r15 2.82597 -0.00001 -0.00001 0.00001 0.00001 2.82597 r16 2.01053 0.00005 -0.00003 -0.00003 -0.00005 2.01047 r17 2.02058 0.00002 -0.00001 0.00010 0.00009 2.02067 r18 2.02012 -0.00001 0.00001 -0.00012 -0.00010 2.02002 r19 2.01564 -0.00009 0.00000 -0.00012 -0.00012 2.01552 r20 2.06413 0.00001 -0.00008 -0.00012 -0.00019 2.06394 r21 2.05653 0.00000 0.00001 0.00005 0.00005 2.05658 r22 2.05321 0.00000 -0.00001 -0.00014 -0.00015 2.05306 r23 2.05682 0.00000 -0.00001 0.00000 -0.00001 2.05681 r24 2.05844 0.00000 0.00000 -0.00005 -0.00005 2.05839 r25 2.05283 0.00000 -0.00002 -0.00008 -0.00010 2.05272 r26 2.04804 0.00002 0.00003 0.00011 0.00014 2.04818 r27 2.05684 -0.00001 -0.00001 -0.00003 -0.00004 2.05680 r28 2.05288 0.00010 0.00003 0.00006 0.00010 2.05298 r29 2.05420 -0.00004 -0.00002 0.00001 -0.00001 2.05418 r30 2.05758 0.00000 0.00001 -0.00010 -0.00010 2.05748 r31 2.04351 0.00000 -0.00003 -0.00003 -0.00007 2.04344 r32 2.05787 0.00003 0.00000 0.00005 0.00006 2.05793 r33 2.05630 0.00001 0.00002 -0.00002 0.00000 2.05630 r34 2.05651 0.00000 0.00000 -0.00005 -0.00005 2.05646 r35 2.05343 -0.00001 -0.00004 0.00004 -0.00001 2.05342 r36 2.05649 0.00002 0.00002 0.00002 0.00004 2.05653 r37 2.05143 0.00002 -0.00001 -0.00005 -0.00006 2.05137 r38 2.05691 0.00001 -0.00001 0.00002 0.00001 2.05692 r39 2.03732 0.00000 0.00003 -0.00020 -0.00017 2.03714 r40 2.03769 0.00003 -0.00002 0.00017 0.00015 2.03784 r41 2.04036 -0.00002 -0.00001 0.00002 0.00002 2.04037 a1 2.12272 0.00041 0.00001 -0.00001 0.00000 2.12272 a2 2.08296 -0.00001 0.00000 -0.00007 -0.00008 2.08289 a3 2.11731 -0.00006 -0.00001 0.00007 0.00007 2.11738 a4 2.11178 0.00068 0.00001 0.00003 0.00005 2.11183 a5 2.16777 -0.00072 0.00012 -0.00041 -0.00029 2.16748 a6 1.86136 0.00042 -0.00022 -0.00037 -0.00059 1.86077 a7 1.91553 0.00004 0.00014 0.00164 0.00179 1.91732 a8 1.98589 -0.00009 -0.00004 -0.00027 -0.00031 1.98558 a9 1.89523 -0.00021 0.00013 -0.00040 -0.00027 1.89496 a10 2.05154 0.00082 0.00005 0.00109 0.00114 2.05267 a11 1.89572 0.00000 0.00032 0.00006 0.00038 1.89610 a12 1.93308 0.00014 0.00022 -0.00024 -0.00002 1.93305 a13 1.94440 -0.00008 -0.00021 0.00041 0.00020 1.94460 a14 2.09879 -0.00017 0.00027 -0.00189 -0.00162 2.09717 a15 2.05763 0.00006 -0.00004 0.00005 0.00001 2.05764 a16 2.12177 0.00003 -0.00005 0.00028 0.00023 2.12201 a17 2.03826 0.00000 -0.00004 0.00029 0.00025 2.03850 a18 2.06582 -0.00008 0.00001 -0.00017 -0.00017 2.06565 a19 1.86836 0.00004 0.00022 0.00042 0.00064 1.86900 a20 1.89648 0.00001 -0.00016 -0.00085 -0.00102 1.89546 a21 1.98136 -0.00001 0.00016 0.00102 0.00119 1.98255 a22 1.96661 -0.00003 0.00001 -0.00017 -0.00017 1.96644 a23 1.87133 -0.00002 -0.00003 0.00020 0.00017 1.87150 a24 1.95915 -0.00003 0.00010 0.00054 0.00064 1.95979 a25 2.00235 -0.00001 -0.00007 -0.00084 -0.00091 2.00144 a26 1.90571 0.00003 0.00000 0.00032 0.00033 1.90604 a27 1.96562 -0.00007 -0.00021 -0.00018 -0.00039 1.96522 a28 1.96641 0.00003 0.00014 -0.00031 -0.00017 1.96623 a29 1.89598 -0.00001 -0.00009 -0.00051 -0.00060 1.89539 a30 2.01374 -0.00002 0.00010 -0.00095 -0.00085 2.01289 a31 1.92917 0.00000 -0.00002 0.00172 0.00170 1.93088 a32 1.89422 0.00000 -0.00013 0.00047 0.00034 1.89456 a33 1.95639 -0.00004 -0.00027 -0.00002 -0.00029 1.95610 a34 1.99960 0.00006 0.00044 -0.00032 0.00012 1.99972 a35 1.96770 0.00004 0.00007 0.00016 0.00023 1.96793 a36 1.97601 -0.00004 -0.00006 0.00034 0.00027 1.97628 a37 1.90366 -0.00001 0.00005 -0.00044 -0.00038 1.90328 a38 1.89962 0.00002 0.00005 -0.00030 -0.00026 1.89936 a39 1.90079 -0.00001 -0.00003 0.00024 0.00021 1.90100 a40 1.90467 -0.00003 -0.00002 0.00007 0.00005 1.90472 d1 0.01405 0.00030 0.00002 0.00050 0.00053 0.01458 d2 -0.01753 0.00014 0.00004 -0.00020 -0.00016 -0.01769 d3 0.02650 0.00031 0.00008 0.00051 0.00059 0.02710 d4 3.21363 0.00006 0.00033 0.00076 0.00110 3.21473 d6 4.92337 0.00002 -0.00166 0.00016 -0.00150 4.92187 d7 2.84885 -0.00011 -0.00173 -0.00036 -0.00209 2.84676 d8 0.72528 0.00021 -0.00124 0.00075 -0.00050 0.72478 d10 2.86681 0.00000 0.00014 -0.00061 -0.00047 2.86634 d11 0.86558 -0.00010 0.00032 -0.00023 0.00009 0.86567 d12 5.03207 -0.00053 0.00025 -0.00041 -0.00015 5.03192 d13 3.10979 0.00005 0.00018 0.00072 0.00090 3.11069 d14 3.14682 0.00005 -0.00004 0.00009 0.00005 3.14687 d15 3.15554 -0.00003 0.00000 -0.00006 -0.00006 3.15548 d16 3.11295 0.00001 0.00006 -0.00008 -0.00003 3.11292 d17 3.10804 -0.00004 -0.00005 -0.00058 -0.00063 3.10741 d18 8.40298 -0.00006 0.00106 0.00228 0.00334 8.40632 d19 3.53893 -0.00004 -0.00056 -0.00934 -0.00990 3.52903 d20 1.47569 0.00007 -0.00045 -0.00878 -0.00924 1.46645 d21 5.59934 -0.00003 -0.00068 -0.00997 -0.01065 5.58868 d22 3.17254 0.00002 0.00013 -0.00637 -0.00624 3.16630 d23 1.12773 -0.00002 0.00008 -0.00709 -0.00701 1.12071 d24 5.24495 -0.00005 0.00003 -0.00688 -0.00685 5.23810 d25 3.07693 0.00001 0.00015 -0.00154 -0.00139 3.07554 d26 1.00177 -0.00001 0.00027 -0.00179 -0.00151 1.00026 d27 5.14944 -0.00001 0.00029 -0.00146 -0.00117 5.14827 d28 3.21323 0.00005 -0.00062 0.03149 0.03087 3.24410 d29 1.11166 0.00013 -0.00061 0.03266 0.03205 1.14371 d30 5.25313 0.00006 -0.00069 0.03209 0.03140 5.28453 d31 2.61563 0.00002 0.00280 0.00268 0.00549 2.62111 d32 0.55922 -0.00003 0.00303 0.00221 0.00523 0.56446 d33 4.68857 -0.00008 0.00297 0.00248 0.00545 4.69401 d34 1.03115 -0.00002 0.00027 0.00233 0.00261 1.03375 d35 -1.10115 -0.00004 0.00033 0.00188 0.00222 -1.09894 d36 3.10279 -0.00006 0.00028 0.00196 0.00224 3.10503 d37 -3.59781 0.00001 -0.00703 0.04699 0.03996 -3.55785 d38 0.60714 -0.00002 -0.00707 0.04703 0.03996 0.64710 d39 -1.49680 -0.00006 -0.00688 0.04580 0.03891 -1.45788 d5 10.35885 0.00091 0.00139 0.00345 0.00484 10.36368 d9 6.28319 0.02519 0.00000 0.00000 0.00000 6.28319 Item Value Threshold Converged? Maximum Force 0.000914 0.002500 YES RMS Force 0.000176 0.001667 YES Maximum Displacement 0.039961 0.010000 NO RMS Displacement 0.008306 0.006667 NO Predicted change in Energy=-1.197896D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.365313( 1) 3 3 N 2 1.342327( 2) 1 121.623( 42) 4 4 C 3 1.346090( 3) 2 119.341( 43) 1 0.835( 82) 0 5 5 C 4 1.361700( 4) 3 121.317( 44) 2 -1.013( 83) 0 6 6 C 1 1.401329( 5) 2 120.999( 45) 3 1.552( 84) 0 7 7 C 6 1.517133( 6) 1 124.187( 46) 2 184.190( 85) 0 8 8 Si 7 1.972703( 7) 6 106.614( 47) 1 593.795( 86) 0 9 9 C 8 1.892227( 8) 7 109.854( 48) 6 282.002( 87) 0 10 10 C 8 1.880202( 9) 7 113.765( 49) 6 163.108( 88) 0 11 11 C 8 1.884004( 10) 7 108.573( 50) 6 41.527( 89) 0 12 12 Si 7 1.936357( 11) 6 117.610( 51) 1 360.000( 90) 0 13 13 C 12 1.881489( 12) 7 108.638( 52) 6 164.229( 91) 0 14 14 C 12 1.897851( 13) 7 110.756( 53) 6 49.599( 92) 0 15 15 C 12 1.884011( 14) 7 111.417( 54) 6 288.308( 93) 0 16 16 C 3 1.495440( 15) 2 120.159( 55) 1 178.229( 94) 0 17 17 H 1 1.063896( 16) 2 117.894( 56) 3 180.302( 95) 0 18 18 H 2 1.069292( 17) 1 121.582( 57) 6 180.796( 96) 0 19 19 H 4 1.068947( 18) 3 116.798( 58) 2 178.357( 97) 0 20 20 H 5 1.066569( 19) 4 118.353( 59) 3 178.041( 98) 0 21 21 H 7 1.092191( 20) 6 107.086( 60) 1 481.647( 99) 0 22 22 H 9 1.088298( 21) 8 108.602( 61) 7 202.199(100) 0 23 23 H 9 1.086431( 22) 8 113.592( 62) 7 84.021(101) 0 24 24 H 9 1.088416( 23) 8 112.669( 63) 7 320.208(102) 0 25 25 H 10 1.089255( 24) 8 107.229( 64) 7 181.416(103) 0 26 26 H 10 1.086255( 25) 8 112.288( 65) 7 64.212(104) 0 27 27 H 10 1.083852( 26) 8 114.674( 66) 7 300.121(105) 0 28 28 H 11 1.088413( 27) 8 109.208( 67) 7 176.215(106) 0 29 29 H 11 1.086389( 28) 8 112.599( 68) 7 57.311(107) 0 30 30 H 11 1.087027( 29) 8 112.657( 69) 7 294.974(108) 0 31 31 H 13 1.088774( 30) 12 108.598( 70) 7 185.873(109) 0 32 32 H 13 1.081344( 31) 12 115.330( 71) 7 65.530(110) 0 33 33 H 13 1.089010( 32) 12 110.631( 72) 7 302.781(111) 0 34 34 H 14 1.088148( 33) 12 108.550( 73) 7 150.179(112) 0 35 35 H 14 1.088234( 34) 12 112.076( 74) 7 32.341(113) 0 36 36 H 14 1.086623( 35) 12 114.576( 75) 7 268.947(114) 0 37 37 H 15 1.088270( 36) 12 112.754( 76) 7 59.230(115) 0 38 38 H 15 1.085539( 37) 12 113.233( 77) 7 -62.964(116) 0 39 39 H 15 1.088477( 38) 12 109.050( 78) 7 177.905(117) 0 40 40 H 16 1.078010( 39) 3 108.825( 79) 2 -203.850(118) 0 41 41 H 16 1.078378( 40) 3 108.919( 80) 2 37.076(119) 0 42 42 H 16 1.079720( 41) 3 109.133( 81) 2 -83.531(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.365313 3 7 0 1.143015 0.000000 2.069130 4 6 0 2.319849 0.017105 1.415887 5 6 0 2.374203 0.013833 0.055276 6 6 0 1.200745 -0.032543 -0.721717 7 6 0 1.289305 0.056788 -2.233627 8 14 0 2.335965 -1.505158 -2.830603 9 6 0 4.178823 -1.195709 -2.532882 10 6 0 2.156592 -1.881605 -4.663981 11 6 0 1.787623 -3.009794 -1.838201 12 14 0 -0.367648 0.226429 -3.221152 13 6 0 0.029980 0.797083 -4.969364 14 6 0 -1.446349 1.607612 -2.492745 15 6 0 -1.346826 -1.383044 -3.203649 16 6 0 1.105138 0.039949 3.563556 17 1 0 -0.940274 0.004958 -0.497732 18 1 0 -0.910841 0.012031 1.925322 19 1 0 3.203916 0.043768 2.016189 20 1 0 3.331100 0.060016 -0.413535 21 1 0 1.911160 0.923537 -2.467986 22 1 0 4.750905 -1.842558 -3.195226 23 1 0 4.501202 -1.429350 -1.522033 24 1 0 4.474744 -0.173442 -2.761028 25 1 0 2.752476 -2.769647 -4.870812 26 1 0 2.548974 -1.084204 -5.288592 27 1 0 1.143873 -2.096622 -4.984767 28 1 0 2.310596 -3.890903 -2.205336 29 1 0 0.723328 -3.206551 -1.932030 30 1 0 2.019214 -2.920484 -0.779893 31 1 0 -0.904975 0.992913 -5.491798 32 1 0 0.591014 0.093740 -5.569244 33 1 0 0.582466 1.735348 -4.950400 34 1 0 -2.047271 2.035759 -3.292526 35 1 0 -0.849147 2.417147 -2.077707 36 1 0 -2.143600 1.279906 -1.726456 37 1 0 -1.601121 -1.710110 -2.197322 38 1 0 -0.830004 -2.204018 -3.690776 39 1 0 -2.284511 -1.234225 -3.735986 40 1 0 2.022436 -0.377615 3.946062 41 1 0 0.272801 -0.552789 3.908195 42 1 0 0.997712 1.064287 3.887573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365313 0.000000 3 N 2.363849 1.342327 0.000000 4 C 2.717854 2.320463 1.346090 0.000000 5 C 2.374886 2.711683 2.360428 1.361700 0.000000 6 C 1.401329 2.408017 2.791634 2.413340 1.408145 7 C 2.579655 3.823336 4.305617 3.792432 2.533362 8 Si 3.966680 5.032688 5.262700 4.511122 3.261456 9 C 5.030683 5.838510 5.641308 4.529843 3.379084 10 C 5.472115 6.674107 7.064174 6.371541 5.090326 11 C 3.953914 4.745204 4.974094 4.475988 3.615474 12 Si 3.249962 4.606745 5.506401 5.363636 4.277607 13 C 5.032974 6.384699 7.170397 6.828126 5.599631 14 C 3.300018 4.422777 5.486340 5.656091 4.860983 15 C 3.740337 4.960057 5.992856 6.061768 5.139836 16 C 3.731201 2.460732 1.495440 2.467494 3.730849 17 H 1.063896 2.086881 3.305888 3.780276 3.360305 18 H 2.129939 1.069292 2.058920 3.270613 3.780025 19 H 3.785764 3.269653 2.062045 1.068947 2.129436 20 H 3.357207 3.776788 3.309825 2.090755 1.066569 21 H 3.255212 4.381739 4.693441 4.009129 2.721915 22 H 6.014615 6.838467 6.642690 5.534505 4.434035 23 H 4.961899 5.535398 5.120245 3.934705 3.015760 24 H 5.260864 6.089343 5.870342 4.703881 3.518368 25 H 6.242746 7.357739 7.643566 6.890264 5.670731 26 H 5.970090 7.207442 7.568903 6.798192 5.458311 27 H 5.527402 6.784378 7.358891 6.842450 5.600871 28 H 5.034033 5.764331 5.896900 5.327839 4.512358 29 H 3.812861 4.655926 5.144646 4.914202 4.128637 30 H 3.635201 4.148296 4.172994 3.679845 3.071439 31 H 5.653734 6.987477 7.896061 7.685558 6.517794 32 H 5.601301 6.960329 7.658868 7.196305 5.900964 33 H 5.277988 6.575631 7.252547 6.819125 5.588446 34 H 4.379082 5.480063 6.562742 6.731705 5.902998 35 H 3.298563 4.291624 5.196880 5.292252 4.551430 36 H 3.035429 3.973942 5.181358 5.602799 5.018770 37 H 3.211898 4.263852 5.353258 5.604691 4.883582 38 H 4.378176 5.577691 6.475107 6.397888 5.405433 39 H 4.549713 5.724120 6.853511 7.021948 6.134731 40 H 4.450196 3.300471 2.106857 2.577992 3.926217 41 H 3.956511 2.616533 2.108319 3.275177 4.425148 42 H 4.152272 2.913749 2.112003 2.992302 4.205316 6 7 8 9 10 6 C 0.000000 7 C 1.517133 0.000000 8 Si 2.811533 1.972703 0.000000 9 C 3.674536 3.163482 1.892227 0.000000 10 C 4.458039 3.227410 1.880202 3.016861 0.000000 11 C 3.233417 3.131870 1.884004 3.080799 3.064960 12 Si 2.962110 1.936357 3.234261 4.813168 3.591287 13 C 4.483467 3.101322 3.897715 5.207740 3.433818 14 C 3.582423 3.155313 4.910131 6.285123 5.465353 15 C 3.804465 3.156461 3.703650 5.569364 3.828194 16 C 4.286953 5.800132 6.692351 6.938368 8.514123 17 H 2.153030 2.826135 4.296101 5.638137 5.523344 18 H 3.386384 4.705263 5.955034 6.873056 7.510919 19 H 3.393323 4.661205 5.161773 4.814643 7.030548 20 H 2.154519 2.735264 3.046684 2.605208 4.818261 21 H 2.113819 1.092191 2.492090 3.104466 3.570917 22 H 4.690206 4.063848 2.465507 1.088298 2.981480 23 H 3.672137 3.609883 2.531077 1.086431 3.946335 24 H 3.859755 3.237001 2.520453 1.088416 3.451504 25 H 5.207168 4.133323 2.436158 3.158744 1.089255 26 H 4.876480 3.495918 2.502855 3.203557 1.086255 27 H 4.736797 3.496727 2.532061 4.004285 1.083852 28 H 4.280168 4.077757 2.466451 3.295699 3.178983 29 H 3.430322 3.325759 2.510531 4.042889 3.357571 30 H 3.002246 3.392678 2.511751 3.272878 4.022969 31 H 5.314065 4.038177 4.881190 6.276166 4.280342 32 H 4.887355 3.408126 3.619597 4.873863 2.678157 33 H 4.624875 3.270786 4.250786 5.231565 3.955029 34 H 4.629961 4.021235 5.653691 7.055755 5.907545 35 H 3.470122 3.188821 5.108451 6.208091 5.848294 36 H 3.730505 3.679412 5.389084 6.837545 6.092278 37 H 3.583587 3.387892 3.992956 5.812483 4.498247 38 H 4.201732 3.424325 3.354350 5.238869 3.157663 39 H 4.762023 4.086069 4.716134 6.574468 4.582976 40 H 4.752095 6.238168 6.876979 6.877208 8.741442 41 H 4.750560 6.255145 7.111614 7.560279 8.876745 42 H 4.742343 6.210408 7.316206 7.513275 9.118682 11 12 13 14 15 11 C 0.000000 12 Si 4.126849 0.000000 13 C 5.233145 1.881489 0.000000 14 C 5.675160 1.897851 2.995021 0.000000 15 C 3.786229 1.884011 3.125107 3.075599 0.000000 16 C 6.240649 6.945224 8.633652 6.756215 7.337037 17 H 4.281005 2.791768 4.643744 2.608580 3.068196 18 H 5.529669 5.179500 7.002724 4.727786 5.333166 19 H 5.117269 6.341859 7.709689 6.663412 7.070484 20 H 3.719641 4.646627 5.674173 5.435272 5.634727 21 H 3.985346 2.499237 3.132367 3.426578 4.059062 22 H 3.461936 5.520956 5.692310 7.127630 6.115026 23 H 3.156149 5.416115 6.069013 6.748243 6.085179 24 H 4.014614 4.880611 5.057133 6.188979 5.962359 25 H 3.191448 4.629581 4.488125 6.515039 4.637497 26 H 4.024022 3.807723 3.160139 5.570031 4.428719 27 H 3.339038 3.285056 3.100729 5.161470 3.144067 28 H 1.088413 5.015704 5.900701 6.665651 4.545626 29 H 1.086389 3.825887 5.072989 5.310185 3.037718 30 H 1.087027 4.643266 5.943823 5.953792 4.423634 31 H 6.051489 2.456024 1.088774 3.108900 3.328067 32 H 4.998448 2.539720 1.081344 3.988421 3.395903 33 H 5.801255 2.483919 1.089010 3.189431 4.061733 34 H 6.502236 2.469798 2.942971 1.088148 3.490951 35 H 6.038345 2.517649 3.429162 1.088234 3.994607 36 H 5.819667 2.549105 3.933704 1.086623 3.147737 37 H 3.647154 2.513934 4.078078 3.334442 1.088270 38 H 3.306551 2.518212 3.373569 4.042732 1.085539 39 H 4.830787 2.464331 3.317273 3.213129 1.088477 40 H 6.359340 7.579335 9.210571 7.578379 7.967508 41 H 6.430600 7.200343 8.982882 6.971000 7.341038 42 H 7.071534 7.286988 8.913655 6.853984 7.859499 16 17 18 19 20 16 C 0.000000 17 H 4.547416 0.000000 18 H 2.597839 2.423242 0.000000 19 H 2.607533 4.847227 4.115883 0.000000 20 H 4.557693 4.272558 4.844236 2.433105 0.000000 21 H 6.148975 3.585577 5.300536 4.749003 2.642473 22 H 7.906743 6.563483 7.855882 5.754150 3.656971 23 H 6.289301 5.719798 6.576629 4.046238 2.194566 24 H 7.169389 5.871690 7.141484 4.948129 2.621668 25 H 9.041356 6.360713 8.206404 7.453179 5.311225 26 H 9.039298 6.026066 8.075432 7.420316 5.068248 27 H 8.811371 5.375294 7.511164 7.605157 5.507377 28 H 7.084126 5.353671 6.532448 5.839600 4.456651 29 H 6.394295 3.890832 5.282891 5.683865 4.447107 30 H 5.335283 4.170898 4.950055 4.243628 3.276987 31 H 9.324599 5.090973 7.481700 8.611256 6.678576 32 H 9.147419 5.298393 7.644002 8.023001 5.838711 33 H 8.696839 5.013905 7.243986 7.633269 5.562811 34 H 7.805562 3.627736 5.710769 7.728223 6.412411 35 H 6.426053 2.885010 4.670400 6.230588 5.079370 36 H 6.330562 2.140853 4.057423 6.643143 5.760575 37 H 6.601081 2.503355 4.520890 6.627076 5.535526 38 H 7.836166 3.884233 6.038043 7.341287 5.760290 39 H 8.148408 3.718715 5.957393 8.052553 6.651979 40 H 1.078010 5.354560 3.583201 2.301710 4.572768 41 H 1.078378 4.603783 2.377355 3.539350 5.329735 42 H 1.079720 4.910078 2.932618 3.067715 4.995277 21 22 23 24 25 21 H 0.000000 22 H 4.030423 0.000000 23 H 3.624806 1.741455 0.000000 24 H 2.803783 1.746638 1.764402 0.000000 25 H 4.485643 2.767815 4.008585 3.762669 0.000000 26 H 3.520462 3.131418 4.256440 3.305550 1.748334 27 H 4.005531 4.034561 4.869028 4.442785 1.747442 28 H 4.838116 3.336272 3.365249 4.337263 2.925275 29 H 4.330799 4.435935 4.195101 4.894906 3.597884 30 H 4.199742 3.802354 2.989067 4.183392 4.158851 31 H 4.132659 6.730759 7.131139 6.144825 5.283885 32 H 3.471189 5.166227 5.830033 4.800086 3.654958 33 H 2.930332 5.766969 6.093070 4.856609 5.001026 34 H 4.193576 7.827260 7.617356 6.906499 6.972840 35 H 3.162670 7.124220 6.612907 5.960024 6.904778 36 H 4.137383 7.709816 7.178805 6.854563 7.089247 37 H 4.398349 6.431298 6.145990 6.292476 5.217660 38 H 4.334835 5.614514 5.807350 5.755695 3.813999 39 H 4.885429 7.082342 7.140417 6.911102 5.386705 40 H 6.545639 7.783868 6.095120 7.144267 9.164717 41 H 6.746810 8.495617 6.937947 7.891689 9.387982 42 H 6.422409 8.526562 6.910609 7.604316 9.720471 26 27 28 29 30 26 H 0.000000 27 H 1.758297 0.000000 28 H 4.176224 3.507980 0.000000 29 H 4.370795 3.275363 1.749986 0.000000 30 H 4.897034 4.373321 1.748858 1.757434 0.000000 31 H 4.035527 3.741669 6.707637 5.740977 6.787313 32 H 2.302157 2.333443 5.490922 4.913121 5.836368 33 H 3.454187 3.873029 6.494344 5.792475 6.413591 34 H 5.902874 5.488502 7.436283 6.083501 6.885780 35 H 5.840931 5.726887 7.056328 5.841222 6.196944 36 H 6.348077 5.729311 6.841524 5.328211 5.989013 37 H 5.212581 3.931187 4.478555 2.777190 4.071970 38 H 3.901858 2.362655 3.862057 2.551686 4.135772 39 H 5.078944 3.749266 5.524114 4.023857 5.486712 40 H 9.276602 9.137098 7.089847 6.651505 5.366641 41 H 9.489165 9.067908 7.257470 6.430680 5.534808 42 H 9.551149 9.419720 7.962482 7.223789 6.221503 31 32 33 34 35 31 H 0.000000 32 H 1.747139 0.000000 33 H 1.748372 1.754400 0.000000 34 H 2.688711 3.989415 3.123189 0.000000 35 H 3.699672 4.434311 3.281269 1.748354 0.000000 36 H 3.974211 4.863345 4.246490 1.741599 1.758495 37 H 4.317930 4.407856 4.921247 3.928111 4.196906 38 H 3.670105 3.290536 4.370392 4.429001 4.894642 39 H 3.153750 3.659641 4.302641 3.308434 4.259422 40 H 9.976036 9.633909 9.256628 8.647776 7.234810 41 H 9.598761 9.504794 9.154571 7.995855 6.775715 42 H 9.570680 9.515186 8.873135 7.859357 6.389498 36 37 38 39 40 36 H 0.000000 37 H 3.075092 0.000000 38 H 4.209728 1.751848 0.000000 39 H 3.221633 1.749564 1.748752 0.000000 40 H 7.230539 7.255817 8.354248 8.848584 0.000000 41 H 6.398989 6.490633 7.854113 8.089357 1.758790 42 H 6.436743 7.174759 8.453031 8.612479 1.769904 41 42 41 H 0.000000 42 H 1.772246 0.000000 Interatomic angles: C1-C2-N3=121.6229 C2-N3-C4=119.3405 N3-C4-C5=121.3167 C2-C1-C6=120.999 C1-C6-C7=124.1873 C6-C7-Si8=106.6142 C7-Si8-C9=109.8543 C7-Si8-C10=113.7654 C9-Si8-C10=106.205 C7-Si8-C11=108.5732 C9-Si8-C11=109.3408 C10-Si8-C11=109.0242 C6-C7-Si12=117.6096 Si8-C7-Si12=111.6568 C7-Si12-C13=108.6384 C7-Si12-C14=110.7558 C13-Si12-C14=104.8334 C7-Si12-C15=111.4173 C13-Si12-C15=112.1834 C14-Si12-C15=108.8288 C2-N3-C16=120.1591 C4-N3-C16=120.4486 C2-C1-H17=117.8941 C6-C1-H17=121.0948 C1-C2-H18=121.582 N3-C2-H18=116.791 N3-C4-H19=116.7976 C5-C4-H19=121.8826 C4-C5-H20=118.3533 C6-C7-H21=107.0857 Si8-C7-H21=105.1486 Si12-C7-H21=107.9539 Si8-C9-H22=108.6021 Si8-C9-H23=113.5916 H22-C9-H23=106.4072 Si8-C9-H24=112.669 H22-C9-H24=106.7235 H23-C9-H24=108.4416 Si8-C10-H25=107.2292 Si8-C10-H26=112.2877 H25-C10-H26=106.9587 Si8-C10-H27=114.6741 H25-C10-H27=107.0507 H26-C10-H27=108.2377 Si8-C11-H28=109.208 Si8-C11-H29=112.5991 H28-C11-H29=107.1558 Si8-C11-H30=112.6568 H28-C11-H30=107.0103 H29-C11-H30=107.9196 Si12-C13-H31=108.5976 Si12-C13-H32=115.3299 H31-C13-H32=107.2373 Si12-C13-H33=110.6312 H31-C13-H33=106.8008 H32-C13-H33=107.869 Si12-C14-H34=108.5503 Si12-C14-H35=112.0764 H34-C14-H35=106.8986 Si12-C14-H36=114.5755 H34-C14-H36=106.4169 H35-C14-H36=107.9102 Si12-C15-H37=112.7542 Si12-C15-H38=113.2326 H37-C15-H38=107.3922 Si12-C15-H39=109.0496 H37-C15-H39=106.9797 H38-C15-H39=107.1022 N3-C16-H40=108.8254 N3-C16-H41=108.9195 H40-C16-H41=109.2971 N3-C16-H42=109.1325 H40-C16-H42=110.2221 H41-C16-H42=110.4117 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.507768 -1.140483 0.311586 2 6 0 -2.861411 -1.160659 0.488574 3 7 0 -3.646574 -0.175478 0.025132 4 6 0 -3.090671 0.850814 -0.645430 5 6 0 -1.745500 0.919870 -0.845356 6 6 0 -0.880554 -0.067973 -0.336526 7 6 0 0.602217 -0.012359 -0.652739 8 14 0 1.279252 1.675091 0.112565 9 6 0 0.810501 3.123894 -1.010717 10 6 0 3.150473 1.730796 0.287459 11 6 0 0.496344 1.921644 1.808365 12 14 0 1.690007 -1.524294 -0.123360 13 6 0 3.332544 -1.432333 -1.036387 14 6 0 0.904228 -3.152833 -0.699772 15 6 0 1.917680 -1.587119 1.745789 16 6 0 -5.129555 -0.250170 0.202694 17 1 0 -0.942948 -1.954553 0.699070 18 1 0 -3.348287 -1.968197 0.992777 19 1 0 -3.756232 1.598885 -1.019685 20 1 0 -1.358716 1.737590 -1.410424 21 1 0 0.695393 0.107142 -1.734366 22 1 0 1.491856 3.949600 -0.814868 23 1 0 -0.191641 3.504479 -0.834093 24 1 0 0.905984 2.883045 -2.067848 25 1 0 3.403894 2.688938 0.739366 26 1 0 3.655438 1.690243 -0.673435 27 1 0 3.568658 0.959026 0.923249 28 1 0 0.913538 2.815243 2.268879 29 1 0 0.691522 1.092631 2.482815 30 1 0 -0.580062 2.063869 1.755944 31 1 0 3.901265 -2.335132 -0.819732 32 1 0 3.958786 -0.589433 -0.778229 33 1 0 3.172301 -1.412114 -2.113353 34 1 0 1.697829 -3.874662 -0.882053 35 1 0 0.361492 -3.036307 -1.635781 36 1 0 0.232433 -3.610556 0.021290 37 1 0 0.973976 -1.662883 2.282458 38 1 0 2.447951 -0.726634 2.141734 39 1 0 2.501400 -2.469065 2.003134 40 1 0 -5.534749 0.748196 0.168202 41 1 0 -5.344955 -0.689182 1.163824 42 1 0 -5.550906 -0.851515 -0.588913 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5706239 0.3076813 0.2347566 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1427.8557878402 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.66425832 A.U. after 11 cycles Convg = 0.5271D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000801761 -0.011981181 -0.000653723 2 6 -0.000024513 -0.000037089 -0.000058030 3 7 0.000091891 0.000137516 -0.000026417 4 6 -0.000026942 -0.000019147 0.000021566 5 6 -0.000069927 -0.000190504 -0.000056796 6 6 0.001986976 0.023229318 0.001305138 7 6 -0.001472516 -0.019246221 -0.000949780 8 14 0.000069556 -0.000083836 -0.000139811 9 6 -0.000066438 0.000067866 -0.000000778 10 6 -0.000081762 0.000092301 -0.000015250 11 6 -0.000005144 0.000049852 0.000114283 12 14 0.000451492 0.008130645 0.000472795 13 6 0.000082797 0.000004143 0.000036896 14 6 -0.000059122 -0.000092595 0.000095913 15 6 0.000022612 -0.000043791 -0.000093087 16 6 -0.000047575 -0.000054017 -0.000006015 17 1 -0.000053096 0.000038197 -0.000089240 18 1 -0.000009352 -0.000004922 0.000020254 19 1 -0.000004274 0.000027268 -0.000002585 20 1 0.000044972 -0.000030744 -0.000042235 21 1 -0.000035271 0.000004417 -0.000029632 22 1 0.000004481 0.000004099 -0.000018661 23 1 -0.000058909 0.000046828 0.000089150 24 1 -0.000012786 -0.000003245 0.000034582 25 1 0.000006824 -0.000009822 0.000026393 26 1 0.000020557 0.000014200 -0.000001525 27 1 0.000084027 0.000012213 -0.000032006 28 1 0.000000694 0.000011990 0.000004215 29 1 -0.000031802 -0.000015943 0.000008282 30 1 -0.000000889 -0.000034798 -0.000013297 31 1 0.000000521 -0.000016441 0.000007250 32 1 0.000009314 -0.000095259 -0.000054918 33 1 0.000006763 0.000009062 0.000022416 34 1 0.000025744 -0.000009347 0.000001858 35 1 0.000021880 0.000004378 0.000013938 36 1 -0.000016331 0.000033959 -0.000010072 37 1 0.000005058 0.000001039 0.000010181 38 1 -0.000051439 0.000047205 -0.000004685 39 1 -0.000021953 0.000015992 0.000015184 40 1 0.000017679 0.000016168 0.000026340 41 1 -0.000032824 -0.000003584 0.000001305 42 1 0.000030788 -0.000026172 -0.000029397 ------------------------------------------------------------------- Cartesian Forces: Max 0.023229318 RMS 0.002994924 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000152( 1) 3 N 2 -0.000057( 2) 1 -0.000479( 42) 4 C 3 -0.000013( 3) 2 -0.000358( 43) 1 -0.001030( 82) 0 5 C 4 0.000098( 4) 3 -0.000121( 44) 2 -0.000482( 83) 0 6 C 1 0.000016( 5) 2 -0.000316( 45) 3 -0.000922( 84) 0 7 C 6 -0.000309( 6) 1 -0.000177( 46) 2 -0.000404( 85) 0 8 Si 7 -0.000175( 7) 6 -0.000354( 47) 1 -0.000525( 86) 0 9 C 8 -0.000095( 8) 7 -0.000717( 48) 6 0.000302( 87) 0 10 C 8 -0.000003( 9) 7 -0.000134( 49) 6 0.000429( 88) 0 11 C 8 0.000062( 10) 7 -0.000249( 50) 6 -0.000174( 89) 0 12 Si 7 0.000029( 11) 6 0.000115( 51) 1 0.026370( 90) 0 13 C 12 -0.000020( 12) 7 -0.000333( 52) 6 0.000373( 91) 0 14 C 12 0.000009( 13) 7 -0.000134( 53) 6 -0.000317( 92) 0 15 C 12 0.000006( 14) 7 0.000330( 54) 6 -0.000126( 93) 0 16 C 3 -0.000009( 15) 2 -0.000127( 55) 1 0.000081( 94) 0 17 H 1 0.000089( 16) 2 0.000108( 56) 3 0.000067( 95) 0 18 H 2 0.000019( 17) 1 0.000025( 57) 6 0.000009( 96) 0 19 H 4 -0.000004( 18) 3 0.000000( 58) 2 -0.000049( 97) 0 20 H 5 0.000058( 19) 4 0.000038( 59) 3 0.000058( 98) 0 21 H 7 -0.000010( 20) 6 0.000066( 60) 1 -0.000062( 99) 0 22 H 9 0.000011( 21) 8 -0.000003( 61) 7 0.000031( 100) 0 23 H 9 0.000055( 22) 8 -0.000130( 62) 7 -0.000152( 101) 0 24 H 9 -0.000014( 23) 8 -0.000005( 63) 7 0.000065( 102) 0 25 H 10 0.000007( 24) 8 -0.000057( 64) 7 0.000011( 103) 0 26 H 10 0.000019( 25) 8 -0.000023( 65) 7 0.000023( 104) 0 27 H 10 -0.000071( 26) 8 0.000114( 66) 7 0.000010( 105) 0 28 H 11 -0.000011( 27) 8 -0.000009( 67) 7 0.000010( 106) 0 29 H 11 0.000033( 28) 8 0.000030( 68) 7 -0.000005( 107) 0 30 H 11 -0.000016( 29) 8 0.000061( 69) 7 -0.000031( 108) 0 31 H 13 -0.000007( 30) 12 -0.000020( 70) 7 -0.000026( 109) 0 32 H 13 0.000097( 31) 12 -0.000040( 71) 7 0.000089( 110) 0 33 H 13 0.000012( 32) 12 -0.000046( 72) 7 0.000004( 111) 0 34 H 14 -0.000019( 33) 12 -0.000032( 73) 7 -0.000024( 112) 0 35 H 14 0.000021( 34) 12 -0.000026( 74) 7 -0.000020( 113) 0 36 H 14 -0.000007( 35) 12 0.000074( 75) 7 -0.000024( 114) 0 37 H 15 0.000008( 36) 12 -0.000014( 76) 7 -0.000008( 115) 0 38 H 15 -0.000058( 37) 12 0.000021( 77) 7 -0.000071( 116) 0 39 H 15 0.000014( 38) 12 -0.000014( 78) 7 -0.000053( 117) 0 40 H 16 0.000018( 39) 3 0.000044( 79) 2 0.000042( 118) 0 41 H 16 0.000028( 40) 3 -0.000015( 80) 2 -0.000032( 119) 0 42 H 16 -0.000037( 41) 3 -0.000041( 81) 2 -0.000053( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.026370094 RMS 0.002415879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 19 out of a maximum of 130 on scan point 20 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 12 14 15 13 16 17 18 19 Trust test= 1.76D-01 RLast= 9.10D-02 DXMaxT set to 5.00D-02 Eigenvalues --- -0.00046 0.00157 0.00273 0.00332 0.00570 Eigenvalues --- 0.00799 0.01719 0.03631 0.04115 0.04212 Eigenvalues --- 0.05451 0.06591 0.07835 0.07994 0.08104 Eigenvalues --- 0.08218 0.08324 0.08398 0.08489 0.08957 Eigenvalues --- 0.09124 0.09292 0.09565 0.09720 0.10020 Eigenvalues --- 0.10705 0.11806 0.13118 0.13843 0.16186 Eigenvalues --- 0.17243 0.17803 0.18321 0.18518 0.18756 Eigenvalues --- 0.18958 0.19594 0.19906 0.20046 0.20192 Eigenvalues --- 0.20677 0.21797 0.22053 0.22762 0.23274 Eigenvalues --- 0.23634 0.24512 0.27141 0.28437 0.29524 Eigenvalues --- 0.30042 0.30193 0.30373 0.30751 0.31205 Eigenvalues --- 0.31728 0.31766 0.32015 0.32515 0.32716 Eigenvalues --- 0.33150 0.33349 0.33395 0.33729 0.33931 Eigenvalues --- 0.34158 0.34265 0.34730 0.35118 0.35187 Eigenvalues --- 0.35683 0.36403 0.36625 0.37466 0.37624 Eigenvalues --- 0.38190 0.38398 0.38413 0.38430 0.38466 Eigenvalues --- 0.38500 0.38529 0.38561 0.38625 0.38641 Eigenvalues --- 0.38694 0.38877 0.39140 0.39290 0.39410 Eigenvalues --- 0.39561 0.39999 0.40219 0.40631 0.40833 Eigenvalues --- 0.41177 0.41256 0.41309 0.41377 0.41612 Eigenvalues --- 0.43369 0.44754 0.46782 0.47276 0.49134 Eigenvalues --- 0.51394 0.51789 0.54072 0.56297 0.58295 Eigenvalues --- 0.61628 0.68765 0.74529 0.79365 0.83980 Eigenvalues --- 1.16511 2.15737 3.50438 24.157761000.00000 RFO step: Lambda=-4.60854197D-04. Quartic linear search produced a step of -0.37873. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.58007 -0.00015 0.00010 -0.00023 -0.00013 2.57994 r2 2.53663 -0.00006 -0.00014 0.00029 0.00015 2.53678 r3 2.54374 -0.00001 0.00015 -0.00027 -0.00013 2.54361 r4 2.57324 0.00010 -0.00011 0.00021 0.00010 2.57334 r5 2.64813 0.00002 -0.00011 0.00032 0.00021 2.64834 r6 2.86697 -0.00031 -0.00001 -0.00016 -0.00017 2.86680 r7 3.72787 -0.00017 -0.00023 -0.00050 -0.00073 3.72714 r8 3.57579 -0.00009 0.00009 0.00008 0.00017 3.57596 r9 3.55307 0.00000 -0.00002 -0.00010 -0.00012 3.55295 r10 3.56025 0.00006 0.00002 0.00001 0.00003 3.56028 r11 3.65918 0.00003 -0.00012 -0.00004 -0.00016 3.65902 r12 3.55550 -0.00002 -0.00012 -0.00006 -0.00018 3.55532 r13 3.58642 0.00001 -0.00002 0.00027 0.00025 3.58667 r14 3.56026 0.00001 -0.00002 -0.00010 -0.00012 3.56014 r15 2.82597 -0.00001 0.00000 0.00001 0.00001 2.82598 r16 2.01047 0.00009 0.00002 0.00010 0.00012 2.01059 r17 2.02067 0.00002 -0.00003 0.00006 0.00003 2.02070 r18 2.02002 0.00000 0.00004 -0.00005 -0.00001 2.02000 r19 2.01552 0.00006 0.00004 0.00003 0.00007 2.01560 r20 2.06394 -0.00001 0.00007 0.00003 0.00010 2.06404 r21 2.05658 0.00001 -0.00002 -0.00003 -0.00005 2.05653 r22 2.05306 0.00006 0.00006 0.00007 0.00013 2.05318 r23 2.05681 -0.00001 0.00000 0.00001 0.00001 2.05682 r24 2.05839 0.00001 0.00002 0.00000 0.00002 2.05841 r25 2.05272 0.00002 0.00004 0.00005 0.00009 2.05281 r26 2.04818 -0.00007 -0.00005 -0.00001 -0.00006 2.04812 r27 2.05680 -0.00001 0.00002 0.00003 0.00004 2.05684 r28 2.05298 0.00003 -0.00004 -0.00008 -0.00011 2.05286 r29 2.05418 -0.00002 0.00000 0.00003 0.00004 2.05422 r30 2.05748 -0.00001 0.00004 -0.00001 0.00003 2.05752 r31 2.04344 0.00010 0.00003 0.00013 0.00016 2.04360 r32 2.05793 0.00001 -0.00002 -0.00003 -0.00005 2.05788 r33 2.05630 -0.00002 0.00000 -0.00008 -0.00009 2.05622 r34 2.05646 0.00002 0.00002 -0.00002 -0.00001 2.05646 r35 2.05342 -0.00001 0.00000 0.00015 0.00016 2.05358 r36 2.05653 0.00001 -0.00002 -0.00002 -0.00004 2.05649 r37 2.05137 -0.00006 0.00002 0.00004 0.00006 2.05143 r38 2.05692 0.00001 0.00000 0.00002 0.00001 2.05694 r39 2.03714 0.00002 0.00007 -0.00008 -0.00001 2.03713 r40 2.03784 0.00003 -0.00005 0.00009 0.00004 2.03788 r41 2.04037 -0.00004 -0.00001 -0.00002 -0.00002 2.04035 a1 2.12272 -0.00048 0.00000 -0.00003 -0.00003 2.12269 a2 2.08289 -0.00036 0.00003 0.00004 0.00007 2.08295 a3 2.11738 -0.00012 -0.00002 -0.00001 -0.00003 2.11734 a4 2.11183 -0.00032 -0.00002 -0.00007 -0.00009 2.11174 a5 2.16748 -0.00018 0.00011 -0.00023 -0.00012 2.16736 a6 1.86077 -0.00035 0.00022 -0.00006 0.00016 1.86093 a7 1.91732 -0.00072 -0.00068 -0.00066 -0.00134 1.91598 a8 1.98558 -0.00013 0.00012 -0.00048 -0.00036 1.98522 a9 1.89496 -0.00025 0.00010 0.00020 0.00030 1.89526 a10 2.05267 0.00012 -0.00043 -0.00033 -0.00076 2.05192 a11 1.89610 -0.00033 -0.00014 -0.00037 -0.00051 1.89558 a12 1.93305 -0.00013 0.00001 -0.00076 -0.00075 1.93230 a13 1.94460 0.00033 -0.00008 0.00043 0.00035 1.94495 a14 2.09717 -0.00013 0.00061 -0.00100 -0.00039 2.09678 a15 2.05764 0.00011 0.00000 0.00014 0.00013 2.05777 a16 2.12201 0.00003 -0.00009 0.00020 0.00011 2.12212 a17 2.03850 0.00000 -0.00009 0.00015 0.00006 2.03856 a18 2.06565 0.00004 0.00006 0.00001 0.00008 2.06573 a19 1.86900 0.00007 -0.00024 -0.00006 -0.00030 1.86870 a20 1.89546 0.00000 0.00038 0.00052 0.00090 1.89636 a21 1.98255 -0.00013 -0.00045 -0.00097 -0.00142 1.98113 a22 1.96644 0.00000 0.00006 0.00029 0.00035 1.96680 a23 1.87150 -0.00006 -0.00007 0.00020 0.00014 1.87164 a24 1.95979 -0.00002 -0.00024 -0.00004 -0.00029 1.95950 a25 2.00144 0.00011 0.00035 -0.00016 0.00018 2.00162 a26 1.90604 -0.00001 -0.00012 -0.00010 -0.00023 1.90581 a27 1.96522 0.00003 0.00015 0.00040 0.00055 1.96577 a28 1.96623 0.00006 0.00007 -0.00018 -0.00011 1.96612 a29 1.89539 -0.00002 0.00023 0.00006 0.00029 1.89567 a30 2.01289 -0.00004 0.00032 -0.00046 -0.00013 2.01275 a31 1.93088 -0.00005 -0.00065 0.00030 -0.00035 1.93053 a32 1.89456 -0.00003 -0.00013 0.00042 0.00030 1.89486 a33 1.95610 -0.00003 0.00011 0.00086 0.00097 1.95707 a34 1.99972 0.00007 -0.00005 -0.00143 -0.00148 1.99824 a35 1.96793 -0.00001 -0.00009 0.00008 0.00000 1.96793 a36 1.97628 0.00002 -0.00010 -0.00024 -0.00034 1.97594 a37 1.90328 -0.00001 0.00015 0.00000 0.00015 1.90342 a38 1.89936 0.00004 0.00010 -0.00007 0.00002 1.89939 a39 1.90100 -0.00001 -0.00008 0.00011 0.00003 1.90104 a40 1.90472 -0.00004 -0.00002 -0.00003 -0.00005 1.90467 d1 0.01458 -0.00103 -0.00020 -0.00005 -0.00025 0.01433 d2 -0.01769 -0.00048 0.00006 -0.00011 -0.00005 -0.01774 d3 0.02710 -0.00092 -0.00022 -0.00002 -0.00025 0.02685 d4 3.21473 -0.00040 -0.00041 -0.00014 -0.00055 3.21417 d6 4.92187 0.00030 0.00057 0.00315 0.00372 4.92559 d7 2.84676 0.00043 0.00079 0.00307 0.00386 2.85063 d8 0.72478 -0.00017 0.00019 0.00222 0.00241 0.72719 d10 2.86634 0.00037 0.00018 0.00006 0.00024 2.86658 d11 0.86567 -0.00032 -0.00003 -0.00119 -0.00122 0.86445 d12 5.03192 -0.00013 0.00006 -0.00091 -0.00085 5.03106 d13 3.11069 0.00008 -0.00034 0.00030 -0.00004 3.11065 d14 3.14687 0.00007 -0.00002 0.00020 0.00018 3.14705 d15 3.15548 0.00001 0.00002 0.00011 0.00013 3.15561 d16 3.11292 -0.00005 0.00001 -0.00025 -0.00024 3.11268 d17 3.10741 0.00006 0.00024 -0.00017 0.00007 3.10748 d18 8.40632 -0.00006 -0.00127 -0.00142 -0.00268 8.40364 d19 3.52903 0.00003 0.00375 0.00390 0.00765 3.53668 d20 1.46645 -0.00015 0.00350 0.00384 0.00734 1.47379 d21 5.58868 0.00007 0.00404 0.00441 0.00844 5.59713 d22 3.16630 0.00001 0.00236 -0.00194 0.00042 3.16672 d23 1.12071 0.00002 0.00266 -0.00211 0.00054 1.12126 d24 5.23810 0.00001 0.00259 -0.00188 0.00071 5.23881 d25 3.07554 0.00001 0.00053 0.00030 0.00083 3.07636 d26 1.00026 -0.00001 0.00057 0.00016 0.00074 1.00100 d27 5.14827 -0.00003 0.00044 0.00003 0.00047 5.14874 d28 3.24410 -0.00003 -0.01169 0.00119 -0.01050 3.23360 d29 1.14371 0.00009 -0.01214 0.00145 -0.01068 1.13303 d30 5.28453 0.00000 -0.01189 0.00151 -0.01039 5.27414 d31 2.62111 -0.00002 -0.00208 -0.01344 -0.01552 2.60560 d32 0.56446 -0.00002 -0.00198 -0.01419 -0.01617 0.54829 d33 4.69401 -0.00002 -0.00206 -0.01392 -0.01599 4.67803 d34 1.03375 -0.00001 -0.00099 0.00077 -0.00022 1.03353 d35 -1.09894 -0.00007 -0.00084 0.00072 -0.00012 -1.09905 d36 3.10503 -0.00005 -0.00085 0.00093 0.00008 3.10512 d37 -3.55785 0.00004 -0.01513 0.02498 0.00985 -3.54800 d38 0.64710 -0.00003 -0.01513 0.02490 0.00977 0.65687 d39 -1.45788 -0.00005 -0.01474 0.02433 0.00960 -1.44829 d5 10.36368 -0.00052 -0.00183 -0.00156 -0.00339 10.36030 d9 6.28319 0.02637 0.00000 0.00000 0.00000 6.28319 Item Value Threshold Converged? Maximum Force 0.001030 0.002500 YES RMS Force 0.000205 0.001667 YES Maximum Displacement 0.016168 0.010000 NO RMS Displacement 0.003684 0.006667 YES Predicted change in Energy=-5.691487D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.365243( 1) 3 3 N 2 1.342407( 2) 1 121.621( 42) 4 4 C 3 1.346023( 3) 2 119.344( 43) 1 0.821( 82) 0 5 5 C 4 1.361753( 4) 3 121.315( 44) 2 -1.016( 83) 0 6 6 C 1 1.401440( 5) 2 120.994( 45) 3 1.538( 84) 0 7 7 C 6 1.517044( 6) 1 124.180( 46) 2 184.159( 85) 0 8 8 Si 7 1.972316( 7) 6 106.623( 47) 1 593.601( 86) 0 9 9 C 8 1.892317( 8) 7 109.778( 48) 6 282.216( 87) 0 10 10 C 8 1.880138( 9) 7 113.745( 49) 6 163.329( 88) 0 11 11 C 8 1.884019( 10) 7 108.591( 50) 6 41.665( 89) 0 12 12 Si 7 1.936269( 11) 6 117.566( 51) 1 360.000( 90) 0 13 13 C 12 1.881393( 12) 7 108.609( 52) 6 164.243( 91) 0 14 14 C 12 1.897985( 13) 7 110.713( 53) 6 49.529( 92) 0 15 15 C 12 1.883947( 14) 7 111.438( 54) 6 288.259( 93) 0 16 16 C 3 1.495444( 15) 2 120.137( 55) 1 178.227( 94) 0 17 17 H 1 1.063959( 16) 2 117.902( 56) 3 180.312( 95) 0 18 18 H 2 1.069307( 17) 1 121.588( 57) 6 180.803( 96) 0 19 19 H 4 1.068939( 18) 3 116.801( 58) 2 178.344( 97) 0 20 20 H 5 1.066608( 19) 4 118.358( 59) 3 178.045( 98) 0 21 21 H 7 1.092245( 20) 6 107.069( 60) 1 481.493( 99) 0 22 22 H 9 1.088271( 21) 8 108.654( 61) 7 202.637(100) 0 23 23 H 9 1.086497( 22) 8 113.510( 62) 7 84.442(101) 0 24 24 H 9 1.088421( 23) 8 112.689( 63) 7 320.692(102) 0 25 25 H 10 1.089264( 24) 8 107.237( 64) 7 181.440(103) 0 26 26 H 10 1.086301( 25) 8 112.271( 65) 7 64.243(104) 0 27 27 H 10 1.083821( 26) 8 114.685( 66) 7 300.162(105) 0 28 28 H 11 1.088434( 27) 8 109.195( 67) 7 176.263(106) 0 29 29 H 11 1.086328( 28) 8 112.630( 68) 7 57.353(107) 0 30 30 H 11 1.087046( 29) 8 112.650( 69) 7 295.001(108) 0 31 31 H 13 1.088790( 30) 12 108.614( 70) 7 185.272(109) 0 32 32 H 13 1.081427( 31) 12 115.322( 71) 7 64.918(110) 0 33 33 H 13 1.088983( 32) 12 110.611( 72) 7 302.186(111) 0 34 34 H 14 1.088103( 33) 12 108.567( 73) 7 149.290(112) 0 35 35 H 14 1.088231( 34) 12 112.132( 74) 7 31.415(113) 0 36 36 H 14 1.086705( 35) 12 114.491( 75) 7 268.031(114) 0 37 37 H 15 1.088248( 36) 12 112.754( 76) 7 59.217(115) 0 38 38 H 15 1.085570( 37) 12 113.213( 77) 7 -62.971(116) 0 39 39 H 15 1.088485( 38) 12 109.058( 78) 7 177.910(117) 0 40 40 H 16 1.078005( 39) 3 108.827( 79) 2 -203.286(118) 0 41 41 H 16 1.078399( 40) 3 108.921( 80) 2 37.636(119) 0 42 42 H 16 1.079708( 41) 3 109.130( 81) 2 -82.981(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.365243 3 7 0 1.143101 0.000000 2.069073 4 6 0 2.319907 0.016812 1.415910 5 6 0 2.374277 0.013187 0.055248 6 6 0 1.200912 -0.032250 -0.721669 7 6 0 1.289352 0.056419 -2.233535 8 14 0 2.341974 -1.501414 -2.829499 9 6 0 4.182592 -1.184948 -2.524807 10 6 0 2.168942 -1.875005 -4.664004 11 6 0 1.796863 -3.008881 -1.839586 12 14 0 -0.368415 0.224668 -3.219762 13 6 0 0.028438 0.794399 -4.968348 14 6 0 -1.447354 1.604447 -2.488702 15 6 0 -1.346381 -1.385468 -3.202421 16 6 0 1.104683 0.040012 3.563488 17 1 0 -0.940262 0.005127 -0.497885 18 1 0 -0.910797 0.011687 1.925359 19 1 0 3.203977 0.043712 2.016182 20 1 0 3.331186 0.059083 -0.413657 21 1 0 1.908515 0.925116 -2.468059 22 1 0 4.760374 -1.822563 -3.191101 23 1 0 4.502426 -1.425934 -1.514803 24 1 0 4.473859 -0.159052 -2.742431 25 1 0 2.767430 -2.761322 -4.870763 26 1 0 2.561573 -1.075469 -5.285802 27 1 0 1.157730 -2.091496 -4.988426 28 1 0 2.324289 -3.887584 -2.206182 29 1 0 0.733676 -3.210062 -1.935858 30 1 0 2.025754 -2.919491 -0.780678 31 1 0 -0.906794 0.979428 -5.494247 32 1 0 0.598438 0.095003 -5.564529 33 1 0 0.571467 1.738151 -4.950072 34 1 0 -2.038038 2.043716 -3.290015 35 1 0 -0.851091 2.406941 -2.058912 36 1 0 -2.153852 1.271357 -1.733163 37 1 0 -1.599619 -1.713303 -2.196102 38 1 0 -0.829016 -2.205602 -3.690453 39 1 0 -2.284513 -1.237248 -3.734153 40 1 0 2.025991 -0.368395 3.946228 41 1 0 0.278122 -0.560716 3.908259 42 1 0 0.987417 1.063372 3.887144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365243 0.000000 3 N 2.363841 1.342407 0.000000 4 C 2.717913 2.320521 1.346023 0.000000 5 C 2.374956 2.711725 2.360394 1.361753 0.000000 6 C 1.401440 2.407994 2.791528 2.413255 1.407995 7 C 2.579591 3.823195 4.305463 3.792369 2.533271 8 Si 3.968016 5.033383 5.261896 4.508768 3.258347 9 C 5.027208 5.833581 5.634389 4.521401 3.370788 10 C 5.474750 6.676209 7.064157 6.369231 5.087117 11 C 3.958050 4.749001 4.975780 4.475114 3.613405 12 Si 3.248549 4.605266 5.505173 5.362810 4.277005 13 C 5.031537 6.383280 7.169299 6.827461 5.599087 14 C 3.295864 4.418368 5.482520 5.653214 4.858873 15 C 3.740022 4.959418 5.992136 6.061108 5.139254 16 C 3.731002 2.460530 1.495444 2.467671 3.730997 17 H 1.063959 2.086951 3.306010 3.780403 3.360385 18 H 2.129952 1.069307 2.058953 3.270629 3.780083 19 H 3.785811 3.269725 2.062018 1.068939 2.129459 20 H 3.357291 3.776874 3.309858 2.090881 1.066608 21 H 3.254164 4.380921 4.693321 4.009921 2.723165 22 H 6.013820 6.836898 6.638964 5.528447 4.427439 23 H 4.959814 5.531708 5.114931 3.928610 3.010838 24 H 5.249918 6.075664 5.854043 4.686388 3.502130 25 H 6.245631 7.360119 7.643604 6.887711 5.667279 26 H 5.971431 7.207960 7.567224 6.794440 5.454086 27 H 5.531644 6.788505 7.360901 6.841866 5.598957 28 H 5.038141 5.768076 5.897993 5.325774 4.509165 29 H 3.819729 4.662623 5.148942 4.915607 4.128608 30 H 3.638209 4.151154 4.174157 3.678776 3.069338 31 H 5.654052 6.988145 7.897162 7.686904 6.518891 32 H 5.597422 6.956212 7.653598 7.189999 5.894250 33 H 5.277401 6.575025 7.253712 6.822446 5.592750 34 H 4.376594 5.477390 6.558677 6.726496 5.897657 35 H 3.279762 4.271131 5.177878 5.276583 4.539022 36 H 3.042906 3.981902 5.190688 5.612937 5.028455 37 H 3.212017 4.263493 5.352536 5.603803 4.882744 38 H 4.378515 5.577814 6.475034 6.397638 5.405033 39 H 4.549031 5.723078 6.852500 7.021146 6.134123 40 H 4.451187 3.301793 2.106874 2.576292 3.925128 41 H 3.958060 2.618908 2.108363 3.273260 4.423678 42 H 4.149173 2.909593 2.111960 2.996300 4.208289 6 7 8 9 10 6 C 0.000000 7 C 1.517044 0.000000 8 Si 2.811301 1.972316 0.000000 9 C 3.670209 3.161751 1.892317 0.000000 10 C 4.458119 3.226647 1.880138 3.017802 0.000000 11 C 3.235000 3.131904 1.884019 3.080253 3.066179 12 Si 2.961293 1.936269 3.236954 4.814731 3.596198 13 C 4.482446 3.100600 3.898446 5.210154 3.435127 14 C 3.579733 3.154530 4.911366 6.283177 5.469563 15 C 3.804475 3.156717 3.708972 5.573949 3.838407 16 C 4.286847 5.799988 6.691574 6.931189 8.514198 17 H 2.153161 2.826003 4.298740 5.636340 5.527983 18 H 3.386444 4.705216 5.956397 6.868662 7.514260 19 H 3.393209 4.661121 5.158594 4.804984 7.026924 20 H 2.154364 2.735152 3.041379 2.594120 4.812168 21 H 2.113558 1.092245 2.491300 3.102744 3.568007 22 H 4.687546 4.061466 2.466284 1.088271 2.981227 23 H 3.670342 3.610788 2.530154 1.086497 3.945159 24 H 3.848602 3.232102 2.520804 1.088421 3.456816 25 H 5.207379 4.132717 2.436215 3.160878 1.089264 26 H 4.875552 3.495146 2.502614 3.203557 1.086301 27 H 4.737886 3.495752 2.532113 4.005126 1.083821 28 H 4.281279 4.077622 2.466301 3.295308 3.180487 29 H 3.433811 3.326753 2.510914 4.042643 3.359337 30 H 3.003332 3.392510 2.511694 3.271479 4.023888 31 H 5.314453 4.038223 4.879545 6.277256 4.277528 32 H 4.881849 3.402112 3.615087 4.870764 2.675511 33 H 4.627084 3.274623 4.257500 5.240862 3.960891 34 H 4.625671 4.017091 5.653718 7.050252 5.911252 35 H 3.456672 3.183856 5.105360 6.201345 5.851680 36 H 3.738576 3.685390 5.394688 6.841831 6.097210 37 H 3.583694 3.388137 3.997780 5.815597 4.507631 38 H 4.202112 3.424446 3.360401 5.245634 3.169361 39 H 4.761855 4.086310 4.721500 6.579414 4.593976 40 H 4.752159 6.237995 6.877067 6.869641 8.742219 41 H 4.750479 6.255004 7.109274 7.551085 8.876161 42 H 4.742059 6.210301 7.316163 7.508475 9.118782 11 12 13 14 15 11 C 0.000000 12 Si 4.129062 0.000000 13 C 5.232725 1.881393 0.000000 14 C 5.677067 1.897985 2.997129 0.000000 15 C 3.791144 1.883947 3.124170 3.075578 0.000000 16 C 6.242441 6.943817 8.632476 6.751989 7.336024 17 H 4.286754 2.789950 4.641807 2.603521 3.068095 18 H 5.534443 5.178012 7.001285 4.723210 5.332533 19 H 5.115197 6.341123 7.709166 6.660687 7.069804 20 H 3.714812 4.646363 5.673980 5.434005 5.634143 21 H 3.985446 2.498018 3.131010 3.423999 4.058624 22 H 3.466459 5.522360 5.691953 7.125563 6.122389 23 H 3.151393 5.418160 6.072349 6.747708 6.087548 24 H 4.012849 4.880850 5.062168 6.183451 5.965809 25 H 3.192385 4.634163 4.489404 6.519092 4.647556 26 H 4.024831 3.813621 3.164484 5.574694 4.439446 27 H 3.341448 3.289666 3.099047 5.166727 3.155766 28 H 1.088434 5.018826 5.900971 6.668396 4.552680 29 H 1.086328 3.828888 5.072383 5.314323 3.043019 30 H 1.087046 4.644019 5.942965 5.953641 4.425987 31 H 6.047555 2.456176 1.088790 3.117075 3.322414 32 H 4.994548 2.539596 1.081427 3.990538 3.399068 33 H 5.806120 2.483542 1.088983 3.186198 4.060717 34 H 6.506838 2.470124 2.940734 1.088103 3.499338 35 H 6.032486 2.518504 3.440739 1.088231 3.991903 36 H 5.825797 2.548199 3.931450 1.086705 3.141567 37 H 3.652632 2.513857 4.077314 3.334106 1.088248 38 H 3.311526 2.517919 3.371684 4.042650 1.085570 39 H 4.835876 2.464392 3.316710 3.213598 1.088485 40 H 6.363985 7.578675 9.209342 7.573939 7.969348 41 H 6.429448 7.200244 8.982919 6.970388 7.340367 42 H 7.073463 7.283530 8.911326 6.846333 7.855276 16 17 18 19 20 16 C 0.000000 17 H 4.547282 0.000000 18 H 2.597389 2.423431 0.000000 19 H 2.607912 4.847343 4.115900 0.000000 20 H 4.558000 4.272620 4.844343 2.433215 0.000000 21 H 6.148912 3.583782 5.299527 4.750106 2.644726 22 H 7.903021 6.564383 7.855241 5.746403 3.646556 23 H 6.283526 5.718821 6.573009 4.039020 2.188515 24 H 7.152313 5.863245 7.128248 4.929311 2.603166 25 H 9.041504 6.365712 8.210128 7.449081 5.304555 26 H 9.037520 6.029485 8.077134 7.415134 5.061355 27 H 8.813704 5.381669 7.516821 7.603339 5.502492 28 H 7.085375 5.359923 6.537562 5.835863 4.450075 29 H 6.398706 3.899651 5.290837 5.684017 4.444262 30 H 5.336554 4.174999 4.953561 4.241604 3.272730 31 H 9.325831 5.090582 7.482452 8.612813 6.679814 32 H 9.142210 5.295900 7.640886 8.016148 5.831010 33 H 8.697627 5.011055 7.242191 7.637403 5.569056 34 H 7.801412 3.627251 5.709636 7.722335 6.406307 35 H 6.406152 2.865915 4.649217 6.215691 5.070576 36 H 6.339462 2.145239 4.064078 6.653648 5.770299 37 H 6.600019 2.504336 4.520675 6.626083 5.534556 38 H 7.835920 3.884867 6.038245 7.340990 5.759642 39 H 8.147000 3.718055 5.956258 8.051753 6.651484 40 H 1.078005 5.356147 3.585122 2.298382 4.571090 41 H 1.078399 4.606380 2.381820 3.536370 5.327692 42 H 1.079708 4.905538 2.925381 3.074629 4.999874 21 22 23 24 25 21 H 0.000000 22 H 4.025623 0.000000 23 H 3.628293 1.741788 0.000000 24 H 2.798516 1.746616 1.764334 0.000000 25 H 4.483364 2.770264 4.006987 3.770081 0.000000 26 H 3.516888 3.127403 4.255604 3.311403 1.748352 27 H 4.001984 4.035065 4.867856 4.446970 1.747468 28 H 4.837720 3.341989 3.358870 4.337069 2.926574 29 H 4.331649 4.440167 4.190928 4.893689 3.598776 30 H 4.200239 3.806775 2.983883 4.178722 4.159796 31 H 4.133610 6.728480 7.133120 6.149801 5.280328 32 H 3.463165 5.160614 5.827061 4.800798 3.653003 33 H 2.934129 5.772314 6.104502 4.868441 5.007375 34 H 4.183558 7.821529 7.613640 6.896146 6.977083 35 H 3.158896 7.117521 6.606597 5.950344 6.907325 36 H 4.142798 7.713913 7.185339 6.855016 7.094086 37 H 4.397979 6.438283 6.146683 6.292957 5.227167 38 H 4.334711 5.624710 5.810818 5.762603 3.825752 39 H 4.884700 7.089988 7.143084 6.915317 5.397852 40 H 6.544466 7.780290 6.088840 7.125590 9.165979 41 H 6.747096 8.490215 6.928416 7.873831 9.386722 42 H 6.423094 8.524399 6.908904 7.589523 9.720991 26 27 28 29 30 26 H 0.000000 27 H 1.758272 0.000000 28 H 4.177123 3.511079 0.000000 29 H 4.372621 3.278594 1.749902 0.000000 30 H 4.897312 4.375407 1.748825 1.757367 0.000000 31 H 4.036784 3.734795 6.703662 5.736297 6.783741 32 H 2.302519 2.329266 5.487992 4.910091 5.831778 33 H 3.462614 3.874451 6.500016 5.796258 6.418133 34 H 5.904990 5.495226 7.442104 6.092481 6.888004 35 H 5.846903 5.731784 7.051650 5.837581 6.187163 36 H 6.353272 5.733418 6.847785 5.334981 5.994959 37 H 5.221934 3.942471 4.486051 2.784292 4.074512 38 H 3.913877 2.375902 3.869813 2.555298 4.138374 39 H 5.091005 3.761911 5.531730 4.029309 5.489204 40 H 9.274544 9.140623 7.094069 6.659135 5.371380 41 H 9.487353 9.070170 7.255427 6.432750 5.532102 42 H 9.549635 9.421143 7.964157 7.227308 6.223334 31 32 33 34 35 31 H 0.000000 32 H 1.747247 0.000000 33 H 1.748440 1.754485 0.000000 34 H 2.696490 3.990225 3.107841 0.000000 35 H 3.720541 4.442470 3.290860 1.748254 0.000000 36 H 3.973177 4.861921 4.241906 1.741764 1.758651 37 H 4.313765 4.409958 4.920417 3.937519 4.189932 38 H 3.661167 3.292806 4.370490 4.436079 4.892644 39 H 3.147967 3.665593 4.299777 3.320050 4.259254 40 H 9.976995 9.628454 9.257285 8.642790 7.213999 41 H 9.601208 9.500856 9.156466 7.997675 6.759381 42 H 9.571080 9.509109 8.872695 7.850227 6.367171 36 37 38 39 40 36 H 0.000000 37 H 3.070778 0.000000 38 H 4.204214 1.751934 0.000000 39 H 3.211562 1.749660 1.748740 0.000000 40 H 7.239845 7.258240 8.357349 8.850062 0.000000 41 H 6.410665 6.489806 7.853141 8.088958 1.758828 42 H 6.441946 7.169976 8.450183 8.607121 1.769769 41 42 41 H 0.000000 42 H 1.772345 0.000000 Interatomic angles: C1-C2-N3=121.6214 C2-N3-C4=119.3444 N3-C4-C5=121.3148 C2-C1-C6=120.994 C1-C6-C7=124.1805 C6-C7-Si8=106.6235 C7-Si8-C9=109.7777 C7-Si8-C10=113.7445 C9-Si8-C10=106.2516 C7-Si8-C11=108.5906 C9-Si8-C11=109.3076 C10-Si8-C11=109.0902 C6-C7-Si12=117.5661 Si8-C7-Si12=111.8181 C7-Si12-C13=108.6089 C7-Si12-C14=110.7127 C13-Si12-C14=104.9368 C7-Si12-C15=111.4376 C13-Si12-C15=112.1396 C14-Si12-C15=108.8247 C2-N3-C16=120.1369 C4-N3-C16=120.4673 C2-C1-H17=117.9016 C6-C1-H17=121.0928 C1-C2-H18=121.5883 N3-C2-H18=116.7864 N3-C4-H19=116.8011 C5-C4-H19=121.8809 C4-C5-H20=118.3577 C6-C7-H21=107.0686 Si8-C7-H21=105.116 Si12-C7-H21=107.8702 Si8-C9-H22=108.6537 Si8-C9-H23=113.5104 H22-C9-H23=106.4337 Si8-C9-H24=112.6891 H22-C9-H24=106.7232 H23-C9-H24=108.4303 Si8-C10-H25=107.237 Si8-C10-H26=112.2714 H25-C10-H26=106.9565 Si8-C10-H27=114.6846 H25-C10-H27=107.0546 H26-C10-H27=108.2344 Si8-C11-H28=109.1949 Si8-C11-H29=112.6305 H28-C11-H29=107.1511 Si8-C11-H30=112.6503 H28-C11-H30=107.0044 H29-C11-H30=107.9167 Si12-C13-H31=108.6141 Si12-C13-H32=115.3222 H31-C13-H32=107.2398 Si12-C13-H33=110.6112 H31-C13-H33=106.8076 H32-C13-H33=107.8726 Si12-C14-H34=108.5673 Si12-C14-H35=112.1319 H34-C14-H35=106.8932 Si12-C14-H36=114.4907 H34-C14-H36=106.4287 H35-C14-H36=107.9185 Si12-C15-H37=112.754 Si12-C15-H38=113.213 H37-C15-H38=107.3992 Si12-C15-H39=109.058 H37-C15-H39=106.9892 H38-C15-H39=107.0984 N3-C16-H40=108.8268 N3-C16-H41=108.9215 H40-C16-H41=109.2995 N3-C16-H42=109.1295 H40-C16-H42=110.2109 H41-C16-H42=110.4202 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.506942 -1.142072 0.309748 2 6 0 -2.860582 -1.162189 0.486224 3 7 0 -3.645242 -0.175464 0.024989 4 6 0 -3.088777 0.852440 -0.642499 5 6 0 -1.743426 0.921687 -0.841509 6 6 0 -0.879202 -0.068151 -0.335753 7 6 0 0.603731 -0.012070 -0.650693 8 14 0 1.279250 1.676349 0.112815 9 6 0 0.803933 3.122694 -1.011029 10 6 0 3.150768 1.735060 0.282790 11 6 0 0.498390 1.923122 1.809543 12 14 0 1.689700 -1.525802 -0.123033 13 6 0 3.333103 -1.432355 -1.034151 14 6 0 0.901040 -3.152136 -0.702173 15 6 0 1.916865 -1.592083 1.745993 16 6 0 -5.128265 -0.250553 0.202072 17 1 0 -0.942423 -1.957407 0.695176 18 1 0 -3.348002 -1.970619 0.988499 19 1 0 -3.753930 1.601596 -1.015282 20 1 0 -1.356027 1.740849 -1.404136 21 1 0 0.697474 0.106849 -1.732390 22 1 0 1.488040 3.948161 -0.824114 23 1 0 -0.196319 3.504587 -0.826291 24 1 0 0.889217 2.878510 -2.068271 25 1 0 3.403945 2.693381 0.734474 26 1 0 3.653004 1.695894 -0.679642 27 1 0 3.572097 0.963608 0.916833 28 1 0 0.914637 2.818091 2.268302 29 1 0 0.695839 1.095488 2.484928 30 1 0 -0.578344 2.063480 1.758438 31 1 0 3.906012 -2.330825 -0.810565 32 1 0 3.954808 -0.584512 -0.780913 33 1 0 3.174048 -1.420257 -2.111388 34 1 0 1.693999 -3.870280 -0.900801 35 1 0 0.344848 -3.030621 -1.629605 36 1 0 0.240763 -3.616715 0.025240 37 1 0 0.972961 -1.667560 2.282308 38 1 0 2.448092 -0.732729 2.143196 39 1 0 2.499665 -2.475004 2.002102 40 1 0 -5.534577 0.747067 0.160148 41 1 0 -5.343874 -0.682987 1.166156 42 1 0 -5.548366 -0.857825 -0.585649 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5702519 0.3078918 0.2347661 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1427.8666800246 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -1133.66426052 A.U. after 9 cycles Convg = 0.7560D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000768681 -0.011872904 -0.000703648 2 6 -0.000017595 -0.000082121 -0.000023667 3 7 0.000097023 0.000151446 -0.000015556 4 6 -0.000043977 -0.000017328 0.000017408 5 6 -0.000004886 -0.000026014 -0.000003302 6 6 0.001896798 0.022945639 0.001389117 7 6 -0.001484398 -0.019003424 -0.000928135 8 14 -0.000032538 -0.000001657 -0.000150965 9 6 -0.000018804 0.000038566 -0.000004711 10 6 -0.000026056 0.000037931 0.000007552 11 6 0.000043263 0.000013456 0.000061584 12 14 0.000550576 0.007953702 0.000411327 13 6 0.000044936 0.000020379 0.000022771 14 6 -0.000032600 -0.000046976 0.000033197 15 6 0.000066024 -0.000048356 -0.000096361 16 6 -0.000055731 -0.000063547 -0.000004400 17 1 -0.000027795 0.000029354 -0.000049426 18 1 -0.000007194 0.000017799 0.000019296 19 1 -0.000005343 0.000000592 -0.000004567 20 1 -0.000042538 -0.000006300 0.000056394 21 1 0.000005664 0.000009518 -0.000017585 22 1 0.000001489 -0.000009010 0.000004685 23 1 0.000003251 -0.000011140 0.000001889 24 1 -0.000012662 -0.000008578 -0.000005701 25 1 -0.000000081 -0.000009518 0.000012132 26 1 0.000007209 0.000010607 0.000013637 27 1 0.000015210 -0.000015134 -0.000005064 28 1 -0.000005780 0.000004532 0.000013854 29 1 -0.000086030 0.000004731 -0.000018063 30 1 -0.000005024 -0.000019082 -0.000030683 31 1 -0.000003985 0.000003769 0.000002731 32 1 -0.000045186 -0.000033751 -0.000017194 33 1 0.000024482 0.000018616 0.000007768 34 1 -0.000009152 -0.000010644 0.000000832 35 1 0.000018366 -0.000006289 0.000002999 36 1 -0.000015066 0.000027989 -0.000018371 37 1 0.000000123 -0.000023462 0.000017489 38 1 -0.000012530 0.000017609 -0.000020034 39 1 -0.000020016 0.000014691 0.000023948 40 1 0.000011706 0.000020323 0.000016788 41 1 -0.000032085 -0.000004757 0.000003437 42 1 0.000029615 -0.000021259 -0.000023404 ------------------------------------------------------------------- Cartesian Forces: Max 0.022945639 RMS 0.002957574 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000038( 1) 3 N 2 -0.000017( 2) 1 0.000283( 42) 4 C 3 -0.000117( 3) 2 -0.000026( 43) 1 -0.000183( 82) 0 5 C 4 -0.000055( 4) 3 -0.000054( 44) 2 -0.000067( 83) 0 6 C 1 0.000102( 5) 2 0.000501( 45) 3 -0.000125( 84) 0 7 C 6 -0.000035( 6) 1 -0.000587( 46) 2 -0.000122( 85) 0 8 Si 7 -0.000060( 7) 6 0.000343( 47) 1 0.000445( 86) 0 9 C 8 -0.000025( 8) 7 -0.000051( 48) 6 -0.000031( 87) 0 10 C 8 -0.000032( 9) 7 -0.000031( 49) 6 0.000054( 88) 0 11 C 8 0.000027( 10) 7 -0.000209( 50) 6 0.000110( 89) 0 12 Si 7 0.000012( 11) 6 0.000531( 51) 1 0.025562( 90) 0 13 C 12 -0.000008( 12) 7 -0.000053( 52) 6 0.000029( 91) 0 14 C 12 0.000003( 13) 7 0.000063( 53) 6 -0.000115( 92) 0 15 C 12 0.000016( 14) 7 0.000028( 54) 6 -0.000371( 93) 0 16 C 3 -0.000008( 15) 2 -0.000152( 55) 1 0.000099( 94) 0 17 H 1 0.000048( 16) 2 0.000062( 56) 3 0.000052( 95) 0 18 H 2 0.000016( 17) 1 0.000025( 57) 6 -0.000030( 96) 0 19 H 4 -0.000007( 18) 3 0.000002( 58) 2 -0.000001( 97) 0 20 H 5 -0.000063( 19) 4 -0.000064( 59) 3 0.000008( 98) 0 21 H 7 0.000015( 20) 6 0.000031( 60) 1 -0.000002( 99) 0 22 H 9 0.000003( 21) 8 -0.000001( 61) 7 -0.000019( 100) 0 23 H 9 0.000005( 22) 8 -0.000001( 62) 7 0.000020( 101) 0 24 H 9 -0.000010( 23) 8 -0.000024( 63) 7 -0.000010( 102) 0 25 H 10 0.000005( 24) 8 -0.000025( 64) 7 0.000016( 103) 0 26 H 10 0.000003( 25) 8 -0.000038( 65) 7 0.000004( 104) 0 27 H 10 -0.000010( 26) 8 0.000024( 66) 7 -0.000030( 105) 0 28 H 11 -0.000011( 27) 8 0.000020( 67) 7 0.000011( 106) 0 29 H 11 0.000085( 28) 8 -0.000047( 68) 7 -0.000008( 107) 0 30 H 11 -0.000033( 29) 8 0.000029( 69) 7 -0.000016( 108) 0 31 H 13 0.000003( 30) 12 -0.000007( 70) 7 0.000009( 109) 0 32 H 13 0.000007( 31) 12 -0.000016( 71) 7 0.000107( 110) 0 33 H 13 0.000028( 32) 12 -0.000014( 72) 7 0.000023( 111) 0 34 H 14 0.000000( 33) 12 -0.000005( 73) 7 0.000027( 112) 0 35 H 14 0.000007( 34) 12 -0.000036( 74) 7 -0.000011( 113) 0 36 H 14 -0.000012( 35) 12 0.000060( 75) 7 -0.000035( 114) 0 37 H 15 0.000023( 36) 12 0.000025( 76) 7 -0.000025( 115) 0 38 H 15 -0.000010( 37) 12 -0.000010( 77) 7 -0.000051( 116) 0 39 H 15 0.000008( 38) 12 -0.000010( 78) 7 -0.000065( 117) 0 40 H 16 0.000008( 39) 3 0.000031( 79) 2 0.000045( 118) 0 41 H 16 0.000028( 40) 3 -0.000011( 80) 2 -0.000029( 119) 0 42 H 16 -0.000030( 41) 3 -0.000032( 81) 2 -0.000051( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.025561502 RMS 0.002336492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 20 out of a maximum of 130 on scan point 20 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 12 14 15 13 16 17 18 19 20 Trust test= 3.86D-01 RLast= 4.04D-02 DXMaxT set to 5.00D-02 Eigenvalues --- 0.00003 0.00270 0.00271 0.00331 0.00568 Eigenvalues --- 0.00799 0.01719 0.03632 0.04129 0.04215 Eigenvalues --- 0.05465 0.06624 0.07838 0.07995 0.08105 Eigenvalues --- 0.08218 0.08325 0.08398 0.08499 0.08957 Eigenvalues --- 0.09137 0.09293 0.09576 0.09727 0.10029 Eigenvalues --- 0.10704 0.11806 0.13119 0.13845 0.16191 Eigenvalues --- 0.17251 0.17803 0.18321 0.18518 0.18756 Eigenvalues --- 0.18958 0.19594 0.19906 0.20048 0.20195 Eigenvalues --- 0.20677 0.21796 0.22053 0.22763 0.23274 Eigenvalues --- 0.23634 0.24512 0.27144 0.28437 0.29525 Eigenvalues --- 0.30042 0.30193 0.30374 0.30751 0.31204 Eigenvalues --- 0.31728 0.31766 0.32015 0.32516 0.32718 Eigenvalues --- 0.33150 0.33350 0.33395 0.33730 0.33932 Eigenvalues --- 0.34158 0.34265 0.34730 0.35118 0.35187 Eigenvalues --- 0.35684 0.36403 0.36625 0.37468 0.37624 Eigenvalues --- 0.38190 0.38398 0.38413 0.38430 0.38466 Eigenvalues --- 0.38500 0.38529 0.38562 0.38625 0.38641 Eigenvalues --- 0.38694 0.38877 0.39140 0.39290 0.39411 Eigenvalues --- 0.39561 0.39999 0.40220 0.40631 0.40833 Eigenvalues --- 0.41177 0.41256 0.41309 0.41381 0.41612 Eigenvalues --- 0.43372 0.44758 0.46794 0.47276 0.49134 Eigenvalues --- 0.51396 0.51789 0.54081 0.56300 0.58313 Eigenvalues --- 0.61628 0.68766 0.74533 0.79368 0.83980 Eigenvalues --- 1.16549 2.15753 3.50440 24.157771000.00000 RFO step: Lambda=-1.57561557D-05. Quartic linear search produced a step of -0.26368. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.105 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57994 0.00004 0.00003 -0.00023 -0.00020 2.57974 r2 2.53678 -0.00002 -0.00004 0.00029 0.00025 2.53703 r3 2.54361 -0.00012 0.00003 -0.00030 -0.00027 2.54335 r4 2.57334 -0.00005 -0.00003 0.00022 0.00020 2.57354 r5 2.64834 0.00010 -0.00006 0.00028 0.00023 2.64856 r6 2.86680 -0.00003 0.00004 -0.00008 -0.00004 2.86676 r7 3.72714 -0.00006 0.00019 -0.00002 0.00017 3.72731 r8 3.57596 -0.00002 -0.00004 -0.00001 -0.00005 3.57591 r9 3.55295 -0.00003 0.00003 -0.00006 -0.00003 3.55291 r10 3.56028 0.00003 -0.00001 0.00000 -0.00001 3.56027 r11 3.65902 0.00001 0.00004 0.00015 0.00019 3.65921 r12 3.55532 -0.00001 0.00005 0.00007 0.00012 3.55543 r13 3.58667 0.00000 -0.00007 0.00011 0.00004 3.58671 r14 3.56014 0.00002 0.00003 -0.00003 0.00000 3.56014 r15 2.82598 -0.00001 0.00000 0.00000 0.00000 2.82598 r16 2.01059 0.00005 -0.00003 0.00002 -0.00001 2.01058 r17 2.02070 0.00002 -0.00001 0.00007 0.00006 2.02076 r18 2.02000 -0.00001 0.00000 -0.00007 -0.00006 2.01994 r19 2.01560 -0.00006 -0.00002 -0.00004 -0.00006 2.01554 r20 2.06404 0.00001 -0.00003 -0.00001 -0.00004 2.06400 r21 2.05653 0.00000 0.00001 0.00001 0.00002 2.05655 r22 2.05318 0.00001 -0.00003 -0.00003 -0.00006 2.05312 r23 2.05682 -0.00001 0.00000 0.00000 0.00000 2.05682 r24 2.05841 0.00001 0.00000 -0.00001 -0.00001 2.05840 r25 2.05281 0.00000 -0.00002 0.00000 -0.00002 2.05279 r26 2.04812 -0.00001 0.00002 0.00001 0.00003 2.04815 r27 2.05684 -0.00001 -0.00001 0.00000 -0.00001 2.05683 r28 2.05286 0.00008 0.00003 -0.00001 0.00002 2.05288 r29 2.05422 -0.00003 -0.00001 0.00002 0.00001 2.05423 r30 2.05752 0.00000 -0.00001 -0.00003 -0.00004 2.05748 r31 2.04360 0.00001 -0.00004 0.00001 -0.00003 2.04357 r32 2.05788 0.00003 0.00001 0.00002 0.00003 2.05791 r33 2.05622 0.00000 0.00002 -0.00002 0.00000 2.05622 r34 2.05646 0.00001 0.00000 -0.00002 -0.00002 2.05644 r35 2.05358 -0.00001 -0.00004 0.00004 0.00000 2.05358 r36 2.05649 0.00002 0.00001 0.00001 0.00002 2.05651 r37 2.05143 -0.00001 -0.00002 -0.00002 -0.00003 2.05140 r38 2.05694 0.00001 0.00000 0.00001 0.00001 2.05695 r39 2.03713 0.00001 0.00000 -0.00010 -0.00010 2.03704 r40 2.03788 0.00003 -0.00001 0.00011 0.00010 2.03798 r41 2.04035 -0.00003 0.00001 -0.00001 0.00000 2.04035 a1 2.12269 0.00028 0.00001 -0.00002 -0.00001 2.12268 a2 2.08295 -0.00003 -0.00002 -0.00002 -0.00003 2.08292 a3 2.11734 -0.00005 0.00001 0.00003 0.00004 2.11738 a4 2.11174 0.00050 0.00002 0.00000 0.00003 2.11177 a5 2.16736 -0.00059 0.00003 -0.00028 -0.00025 2.16711 a6 1.86093 0.00034 -0.00004 -0.00012 -0.00016 1.86077 a7 1.91598 -0.00005 0.00035 0.00040 0.00075 1.91673 a8 1.98522 -0.00003 0.00010 -0.00022 -0.00012 1.98509 a9 1.89526 -0.00021 -0.00008 -0.00013 -0.00021 1.89505 a10 2.05192 0.00053 0.00020 0.00042 0.00062 2.05253 a11 1.89558 -0.00005 0.00014 -0.00016 -0.00002 1.89556 a12 1.93230 0.00006 0.00020 -0.00015 0.00005 1.93235 a13 1.94495 0.00003 -0.00009 0.00030 0.00021 1.94516 a14 2.09678 -0.00015 0.00010 -0.00114 -0.00104 2.09575 a15 2.05777 0.00006 -0.00003 0.00009 0.00005 2.05782 a16 2.12212 0.00003 -0.00003 0.00020 0.00017 2.12228 a17 2.03856 0.00000 -0.00002 0.00017 0.00016 2.03872 a18 2.06573 -0.00006 -0.00002 -0.00009 -0.00011 2.06562 a19 1.86870 0.00003 0.00008 0.00011 0.00019 1.86889 a20 1.89636 0.00000 -0.00024 -0.00012 -0.00036 1.89601 a21 1.98113 0.00000 0.00037 -0.00002 0.00035 1.98148 a22 1.96680 -0.00002 -0.00009 0.00008 -0.00001 1.96678 a23 1.87164 -0.00002 -0.00004 0.00008 0.00004 1.87168 a24 1.95950 -0.00004 0.00008 0.00008 0.00015 1.95966 a25 2.00162 0.00002 -0.00005 -0.00021 -0.00026 2.00137 a26 1.90581 0.00002 0.00006 0.00010 0.00016 1.90597 a27 1.96577 -0.00005 -0.00014 0.00011 -0.00003 1.96574 a28 1.96612 0.00003 0.00003 -0.00022 -0.00019 1.96592 a29 1.89567 -0.00001 -0.00008 -0.00016 -0.00024 1.89544 a30 2.01275 -0.00002 0.00004 -0.00035 -0.00032 2.01244 a31 1.93053 -0.00001 0.00009 0.00057 0.00067 1.93120 a32 1.89486 0.00000 -0.00008 0.00018 0.00010 1.89496 a33 1.95707 -0.00004 -0.00026 0.00022 -0.00003 1.95704 a34 1.99824 0.00006 0.00039 -0.00040 -0.00001 1.99823 a35 1.96793 0.00002 0.00000 0.00000 0.00000 1.96793 a36 1.97594 -0.00001 0.00009 0.00010 0.00019 1.97613 a37 1.90342 -0.00001 -0.00004 -0.00014 -0.00018 1.90324 a38 1.89939 0.00003 -0.00001 -0.00013 -0.00014 1.89925 a39 1.90104 -0.00001 -0.00001 0.00014 0.00014 1.90117 a40 1.90467 -0.00003 0.00001 -0.00001 0.00000 1.90467 d1 0.01433 -0.00018 0.00007 0.00012 0.00018 0.01451 d2 -0.01774 -0.00007 0.00001 -0.00007 -0.00006 -0.01780 d3 0.02685 -0.00012 0.00007 0.00020 0.00026 0.02711 d4 3.21417 -0.00012 0.00015 0.00007 0.00021 3.21439 d6 4.92559 -0.00003 -0.00098 0.00184 0.00086 4.92645 d7 2.85063 0.00005 -0.00102 0.00171 0.00070 2.85132 d8 0.72719 0.00011 -0.00064 0.00171 0.00108 0.72827 d10 2.86658 0.00003 -0.00006 -0.00073 -0.00079 2.86579 d11 0.86445 -0.00011 0.00032 -0.00090 -0.00057 0.86388 d12 5.03106 -0.00037 0.00023 -0.00091 -0.00069 5.03038 d13 3.11065 0.00010 0.00001 0.00069 0.00071 3.11136 d14 3.14705 0.00005 -0.00005 0.00013 0.00008 3.14713 d15 3.15561 -0.00003 -0.00003 -0.00001 -0.00005 3.15556 d16 3.11268 0.00000 0.00006 -0.00006 0.00000 3.11268 d17 3.10748 0.00001 -0.00002 -0.00026 -0.00028 3.10720 d18 8.40364 0.00000 0.00071 0.00035 0.00106 8.40470 d19 3.53668 -0.00002 -0.00202 -0.00098 -0.00300 3.53368 d20 1.47379 0.00002 -0.00193 -0.00077 -0.00271 1.47108 d21 5.59713 -0.00001 -0.00223 -0.00102 -0.00325 5.59388 d22 3.16672 0.00002 -0.00011 -0.00237 -0.00248 3.16425 d23 1.12126 0.00000 -0.00014 -0.00257 -0.00271 1.11855 d24 5.23881 -0.00003 -0.00019 -0.00248 -0.00267 5.23615 d25 3.07636 0.00001 -0.00022 -0.00054 -0.00076 3.07561 d26 1.00100 -0.00001 -0.00019 -0.00071 -0.00091 1.00009 d27 5.14874 -0.00002 -0.00013 -0.00064 -0.00076 5.14798 d28 3.23360 0.00001 0.00277 0.00925 0.01202 3.24562 d29 1.13303 0.00011 0.00282 0.00970 0.01252 1.14555 d30 5.27414 0.00002 0.00274 0.00949 0.01223 5.28638 d31 2.60560 0.00003 0.00409 -0.00227 0.00183 2.60742 d32 0.54829 -0.00001 0.00426 -0.00256 0.00171 0.55000 d33 4.67803 -0.00004 0.00421 -0.00250 0.00172 4.67975 d34 1.03353 -0.00002 0.00006 -0.00034 -0.00028 1.03325 d35 -1.09905 -0.00005 0.00003 -0.00049 -0.00046 -1.09951 d36 3.10512 -0.00006 -0.00002 -0.00045 -0.00047 3.10465 d37 -3.54800 0.00004 -0.00260 0.02734 0.02474 -3.52326 d38 0.65687 -0.00003 -0.00258 0.02722 0.02465 0.68152 d39 -1.44829 -0.00005 -0.00253 0.02657 0.02404 -1.42425 d5 10.36030 0.00044 0.00089 0.00066 0.00155 10.36185 d9 6.28319 0.02556 0.00000 0.00000 0.00000 6.28319 Item Value Threshold Converged? Maximum Force 0.000587 0.002500 YES RMS Force 0.000120 0.001667 YES Maximum Displacement 0.024744 0.010000 NO RMS Displacement 0.004396 0.006667 YES Predicted change in Energy=-2.323304D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.365140( 1) 3 3 N 2 1.342541( 2) 1 121.621( 42) 4 4 C 3 1.345881( 3) 2 119.342( 43) 1 0.832( 82) 0 5 5 C 4 1.361857( 4) 3 121.317( 44) 2 -1.020( 83) 0 6 6 C 1 1.401560( 5) 2 120.995( 45) 3 1.553( 84) 0 7 7 C 6 1.517023( 6) 1 124.166( 46) 2 184.171( 85) 0 8 8 Si 7 1.972406( 7) 6 106.614( 47) 1 593.690( 86) 0 9 9 C 8 1.892290( 8) 7 109.821( 48) 6 282.265( 87) 0 10 10 C 8 1.880121( 9) 7 113.737( 49) 6 163.369( 88) 0 11 11 C 8 1.884015( 10) 7 108.578( 50) 6 41.727( 89) 0 12 12 Si 7 1.936372( 11) 6 117.602( 51) 1 360.000( 90) 0 13 13 C 12 1.881454( 12) 7 108.608( 52) 6 164.198( 91) 0 14 14 C 12 1.898006( 13) 7 110.716( 53) 6 49.497( 92) 0 15 15 C 12 1.883947( 14) 7 111.450( 54) 6 288.219( 93) 0 16 16 C 3 1.495445( 15) 2 120.078( 55) 1 178.268( 94) 0 17 17 H 1 1.063952( 16) 2 117.905( 56) 3 180.317( 95) 0 18 18 H 2 1.069338( 17) 1 121.598( 57) 6 180.801( 96) 0 19 19 H 4 1.068906( 18) 3 116.810( 58) 2 178.344( 97) 0 20 20 H 5 1.066576( 19) 4 118.351( 59) 3 178.029( 98) 0 21 21 H 7 1.092223( 20) 6 107.080( 60) 1 481.554( 99) 0 22 22 H 9 1.088281( 21) 8 108.633( 61) 7 202.465(100) 0 23 23 H 9 1.086466( 22) 8 113.530( 62) 7 84.287(101) 0 24 24 H 9 1.088421( 23) 8 112.688( 63) 7 320.506(102) 0 25 25 H 10 1.089256( 24) 8 107.239( 64) 7 181.298(103) 0 26 26 H 10 1.086291( 25) 8 112.280( 65) 7 64.088(104) 0 27 27 H 10 1.083836( 26) 8 114.670( 66) 7 300.009(105) 0 28 28 H 11 1.088427( 27) 8 109.204( 67) 7 176.219(106) 0 29 29 H 11 1.086339( 28) 8 112.629( 68) 7 57.301(107) 0 30 30 H 11 1.087053( 29) 8 112.639( 69) 7 294.958(108) 0 31 31 H 13 1.088771( 30) 12 108.600( 70) 7 185.961(109) 0 32 32 H 13 1.081411( 31) 12 115.304( 71) 7 65.635(110) 0 33 33 H 13 1.089001( 32) 12 110.649( 72) 7 302.887(111) 0 34 34 H 14 1.088102( 33) 12 108.573( 73) 7 149.394(112) 0 35 35 H 14 1.088220( 34) 12 112.130( 74) 7 31.513(113) 0 36 36 H 14 1.086707( 35) 12 114.490( 75) 7 268.130(114) 0 37 37 H 15 1.088257( 36) 12 112.754( 76) 7 59.201(115) 0 38 38 H 15 1.085554( 37) 12 113.224( 77) 7 -62.998(116) 0 39 39 H 15 1.088491( 38) 12 109.048( 78) 7 177.883(117) 0 40 40 H 16 1.077953( 39) 3 108.819( 79) 2 -201.868(118) 0 41 41 H 16 1.078450( 40) 3 108.929( 80) 2 39.048(119) 0 42 42 H 16 1.079706( 41) 3 109.130( 81) 2 -81.603(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.365140 3 7 0 1.143223 0.000000 2.069026 4 6 0 2.319874 0.017027 1.415879 5 6 0 2.374241 0.013553 0.055112 6 6 0 1.200987 -0.032569 -0.721761 7 6 0 1.289057 0.056364 -2.233613 8 14 0 2.338583 -1.503462 -2.830121 9 6 0 4.180037 -1.192461 -2.525022 10 6 0 2.165132 -1.875543 -4.664876 11 6 0 1.789262 -3.010191 -1.841422 12 14 0 -0.368384 0.225434 -3.220447 13 6 0 0.029258 0.796642 -4.968438 14 6 0 -1.447551 1.604848 -2.488983 15 6 0 -1.346715 -1.384499 -3.204926 16 6 0 1.103260 0.039123 3.563426 17 1 0 -0.940230 0.005205 -0.497930 18 1 0 -0.910726 0.011968 1.925424 19 1 0 3.204036 0.043919 2.015957 20 1 0 3.331152 0.059882 -0.413674 21 1 0 1.909336 0.924190 -2.468315 22 1 0 4.755765 -1.833650 -3.189680 23 1 0 4.498861 -1.432403 -1.514484 24 1 0 4.474894 -0.168095 -2.745011 25 1 0 2.763782 -2.761516 -4.872599 26 1 0 2.557117 -1.075365 -5.286238 27 1 0 1.153809 -2.092179 -4.988905 28 1 0 2.314163 -3.890157 -2.208589 29 1 0 0.725480 -3.208222 -1.937775 30 1 0 2.018470 -2.922093 -0.782467 31 1 0 -0.905632 0.993815 -5.490478 32 1 0 0.589086 0.092546 -5.568682 33 1 0 0.583076 1.734111 -4.949463 34 1 0 -2.039274 2.043487 -3.289874 35 1 0 -0.851388 2.407812 -2.059961 36 1 0 -2.153234 1.271590 -1.732753 37 1 0 -1.600260 -1.713277 -2.198982 38 1 0 -0.829663 -2.204334 -3.693755 39 1 0 -2.284731 -1.235301 -3.736600 40 1 0 2.034398 -0.345992 3.946377 41 1 0 0.291857 -0.582078 3.908084 42 1 0 0.960916 1.059325 3.886987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365140 0.000000 3 N 2.363859 1.342541 0.000000 4 C 2.717870 2.320491 1.345881 0.000000 5 C 2.374919 2.711711 2.360390 1.361857 0.000000 6 C 1.401560 2.408026 2.791575 2.413270 1.407901 7 C 2.579510 3.823070 4.305479 3.792482 2.533321 8 Si 3.967235 5.032850 5.262217 4.510072 3.259935 9 C 5.026969 5.833355 5.634668 4.522585 3.372308 10 C 5.474169 6.675818 7.064517 6.370349 5.088290 11 C 3.956456 4.748131 4.976969 4.478349 3.616915 12 Si 3.249278 4.605881 5.505843 5.363365 4.277403 13 C 5.031985 6.383550 7.169481 6.827461 5.598949 14 C 3.296358 4.418733 5.482982 5.653548 4.859088 15 C 3.741928 4.961449 5.994264 6.063001 5.140808 16 C 3.730511 2.459913 1.495445 2.468318 3.731529 17 H 1.063952 2.086885 3.306066 3.780355 3.360305 18 H 2.129982 1.069338 2.058998 3.270541 3.780090 19 H 3.785744 3.269761 2.061964 1.068906 2.129412 20 H 3.357273 3.776815 3.309746 2.090881 1.066576 21 H 3.254576 4.381217 4.693455 4.009794 2.722697 22 H 6.012789 6.835639 6.638277 5.528992 4.428599 23 H 4.958346 5.530259 5.114062 3.928851 3.011384 24 H 5.252430 6.078344 5.856897 4.689498 3.505200 25 H 6.245533 7.360289 7.644498 6.889290 5.668782 26 H 5.969889 7.206670 7.566731 6.794702 5.454283 27 H 5.531515 6.788400 7.361503 6.843225 5.600507 28 H 5.036520 5.767166 5.899357 5.329436 4.512971 29 H 3.817589 4.661358 5.149918 4.918467 4.131567 30 H 3.636633 4.150309 4.175607 3.682662 3.073456 31 H 5.652715 6.986224 7.895035 7.684775 6.517058 32 H 5.600518 6.959416 7.658343 7.196209 5.900854 33 H 5.276770 6.574293 7.251213 6.817802 5.586981 34 H 4.376956 5.477557 6.559111 6.727021 5.898193 35 H 3.281137 4.272439 5.179244 5.277710 4.539900 36 H 3.042334 3.981244 5.190096 5.612175 5.027639 37 H 3.214292 4.266042 5.355176 5.606124 4.884623 38 H 4.380783 5.580309 6.477732 6.400186 5.407220 39 H 4.550620 5.724833 6.854351 7.022731 6.135367 40 H 4.453356 3.304735 2.106739 2.572294 3.922590 41 H 3.961959 2.624988 2.108500 3.268465 4.420011 42 H 4.141762 2.899179 2.111963 3.006580 4.215969 6 7 8 9 10 6 C 0.000000 7 C 1.517023 0.000000 8 Si 2.811197 1.972406 0.000000 9 C 3.670400 3.162634 1.892290 0.000000 10 C 4.458058 3.226579 1.880121 3.017519 0.000000 11 C 3.235110 3.131738 1.884015 3.080139 3.066039 12 Si 2.961912 1.936372 3.235600 4.814787 3.594326 13 C 4.482723 3.100706 3.898187 5.211121 3.434338 14 C 3.580358 3.154685 4.910477 6.284583 5.468008 15 C 3.805864 3.157028 3.706218 5.571726 3.834794 16 C 4.286901 5.800040 6.692012 6.931995 8.514603 17 H 2.153216 2.825763 4.297186 5.635659 5.526656 18 H 3.386577 4.705167 5.955648 6.868260 7.513698 19 H 3.393104 4.661131 5.160219 4.806423 7.028313 20 H 2.154313 2.735387 3.044414 2.597453 4.814374 21 H 2.113669 1.092223 2.491716 3.104756 3.567746 22 H 4.687319 4.062546 2.465983 1.088281 2.981499 23 H 3.669321 3.610598 2.530366 1.086466 3.945584 24 H 3.851022 3.234419 2.520768 1.088421 3.454890 25 H 5.207584 4.132737 2.436229 3.158928 1.089256 26 H 4.874521 3.493896 2.502706 3.204980 1.086291 27 H 4.738432 3.496594 2.531922 4.004781 1.083836 28 H 4.281448 4.077561 2.466417 3.295327 3.180287 29 H 3.433594 3.326058 2.510894 4.042539 3.359421 30 H 3.003549 3.392503 2.511548 3.271161 4.023664 31 H 5.313376 4.037653 4.882502 6.279949 4.283039 32 H 4.886994 3.407925 3.620456 4.879553 2.678462 33 H 4.623466 3.269417 4.249152 5.232673 3.951391 34 H 4.626500 4.017727 5.653128 7.052389 5.909861 35 H 3.458104 3.184488 5.105598 6.204312 5.850821 36 H 3.738147 3.684699 5.392732 6.841752 6.095086 37 H 3.585240 3.388360 3.994602 5.812865 4.503903 38 H 4.203909 3.425164 3.357807 5.242797 3.165434 39 H 4.762987 4.086481 4.718967 6.577460 4.590521 40 H 4.752297 6.237764 6.881365 6.870174 8.747016 41 H 4.750152 6.254795 7.102214 7.541576 8.870054 42 H 4.742407 6.210905 7.320204 7.519784 9.121291 11 12 13 14 15 11 C 0.000000 12 Si 4.126308 0.000000 13 C 5.231426 1.881454 0.000000 14 C 5.674053 1.898006 2.996976 0.000000 15 C 3.786340 1.883947 3.124204 3.075538 0.000000 16 C 6.243500 6.944162 8.632498 6.752020 7.337551 17 H 4.283423 2.790629 4.642384 2.603943 3.069908 18 H 5.532857 5.178773 7.001758 4.723603 5.334856 19 H 5.119428 6.341534 7.708929 6.660949 7.071586 20 H 3.720381 4.646714 5.673729 5.434135 5.635580 21 H 3.985820 2.498393 3.130747 3.425261 4.058879 22 H 3.464417 5.522469 5.694056 7.127087 6.119005 23 H 3.152496 5.417454 6.072545 6.747916 6.085281 24 H 4.013303 4.882442 5.063401 6.187426 5.965089 25 H 3.193676 4.632703 4.488573 6.517828 4.644728 26 H 4.024911 3.810265 3.161562 5.571853 4.434786 27 H 3.339640 3.288745 3.100052 5.165723 3.152144 28 H 1.088427 5.015776 5.899461 6.665147 4.546761 29 H 1.086339 3.825151 5.070363 5.309570 3.037372 30 H 1.087053 4.641955 5.942079 5.951360 4.422326 31 H 6.050630 2.456030 1.088771 3.110628 3.327864 32 H 4.995985 2.539411 1.081411 3.989924 3.393571 33 H 5.798552 2.484124 1.089001 3.192823 4.061185 34 H 6.503488 2.470225 2.941263 1.088102 3.498277 35 H 6.031215 2.518491 3.439571 1.088220 3.992232 36 H 5.821404 2.548209 3.931731 1.086707 3.142066 37 H 3.646738 2.513864 4.077366 3.334272 1.088257 38 H 3.307463 2.518049 3.371709 4.042664 1.085554 39 H 4.831082 2.464254 3.316740 3.213077 1.088491 40 H 6.376258 7.580452 9.208699 7.572556 7.978192 41 H 6.418316 7.204440 8.986795 6.980734 7.343276 42 H 7.075435 7.278601 8.908173 6.837492 7.848099 16 17 18 19 20 16 C 0.000000 17 H 4.546605 0.000000 18 H 2.596137 2.423543 0.000000 19 H 2.609204 4.847275 4.115883 0.000000 20 H 4.558646 4.272563 4.844296 2.433006 0.000000 21 H 6.149390 3.584268 5.299985 4.749717 2.643887 22 H 7.902690 6.562870 7.853643 5.747328 3.649821 23 H 6.283364 5.716977 6.571363 4.039816 2.191403 24 H 7.155922 5.865405 7.130939 4.932224 2.606771 25 H 9.042534 6.364918 8.210197 7.450939 5.306996 26 H 9.037274 6.027186 8.075661 7.415750 5.062588 27 H 8.814044 5.380788 7.516494 7.604896 5.504992 28 H 7.086725 5.356424 6.535790 5.840857 4.456321 29 H 6.399311 3.895364 5.288771 5.687852 4.448923 30 H 5.337901 4.171804 4.951927 4.246642 3.278920 31 H 9.323103 5.089605 7.480618 8.610356 6.678062 32 H 9.146727 5.297071 7.643137 8.022909 5.839015 33 H 8.695565 5.012556 7.243016 7.631727 5.561326 34 H 7.801327 3.627318 5.709642 7.722850 6.406925 35 H 6.407325 2.867116 4.650471 6.216716 5.071161 36 H 6.338236 2.144737 4.063586 6.652845 5.769463 37 H 6.601914 2.506472 4.523566 6.628327 5.536266 38 H 7.838110 3.886848 6.041005 7.343444 5.761769 39 H 8.148191 3.719613 5.958362 8.053252 6.652629 40 H 1.077953 5.359442 3.589728 2.290547 4.566875 41 H 1.078450 4.612581 2.393750 3.528853 5.322313 42 H 1.079706 4.894182 2.906498 3.092474 5.011246 21 22 23 24 25 21 H 0.000000 22 H 4.028425 0.000000 23 H 3.628907 1.741631 0.000000 24 H 2.802095 1.746623 1.764439 0.000000 25 H 4.482754 2.767877 4.006741 3.765683 0.000000 26 H 3.515470 3.131230 4.257226 3.310414 1.748403 27 H 4.002834 4.034617 4.867883 4.445984 1.747442 28 H 4.838314 3.339638 3.360840 4.337079 2.927958 29 H 4.331260 4.438458 4.191792 4.894089 3.601030 30 H 4.200938 3.804230 2.984521 4.179725 4.160584 31 H 4.130661 6.733472 7.134677 6.151235 5.286671 32 H 3.470874 5.170212 5.835095 4.810463 3.655065 33 H 2.927633 5.765161 6.095840 4.860478 4.997204 34 H 4.185607 7.823987 7.614528 6.900896 6.975845 35 H 3.160615 7.120845 6.608326 5.955995 6.906688 36 H 4.143213 7.713587 7.183982 6.857802 7.092364 37 H 4.398413 6.433897 6.143835 6.292316 5.224165 38 H 4.334914 5.620365 5.808465 5.760617 3.822692 39 H 4.884889 7.087011 7.140992 6.914818 5.395119 40 H 6.540434 7.780892 6.088914 7.124769 9.172846 41 H 6.748596 8.477686 6.915648 7.869743 9.378740 42 H 6.427101 8.535186 6.921102 7.605130 9.725199 26 27 28 29 30 26 H 0.000000 27 H 1.758293 0.000000 28 H 4.177799 3.508462 0.000000 29 H 4.372205 3.276951 1.749940 0.000000 30 H 4.897397 4.373845 1.748830 1.757393 0.000000 31 H 4.039041 3.743826 6.707537 5.739280 6.786020 32 H 2.305848 2.329823 5.488901 4.908885 5.834298 33 H 3.450132 3.868823 6.491644 5.789404 6.411275 34 H 5.902501 5.494199 7.438395 6.087075 6.885445 35 H 5.844595 5.731444 7.050335 5.834491 6.186757 36 H 6.350029 5.731841 6.843076 5.328954 5.991088 37 H 5.217458 3.938545 4.479019 2.777077 4.069762 38 H 3.909073 2.371529 3.864111 2.551416 4.135533 39 H 5.086300 3.758465 5.525658 4.023625 5.485408 40 H 9.276120 9.146796 7.107952 6.672996 5.385027 41 H 9.482104 9.065307 7.242016 6.423296 5.518889 42 H 9.552634 9.420756 7.967728 7.224627 6.226870 31 32 33 34 35 31 H 0.000000 32 H 1.747165 0.000000 33 H 1.748424 1.754481 0.000000 34 H 2.688794 3.988410 3.118761 0.000000 35 H 3.710900 4.443709 3.295570 1.748283 0.000000 36 H 3.969152 4.860536 4.248357 1.741676 1.758655 37 H 4.317963 4.405577 4.921035 3.936503 4.190885 38 H 3.669079 3.286922 4.368521 4.435117 4.893020 39 H 3.153880 3.657666 4.302645 3.318171 4.258857 40 H 9.974622 9.634188 9.250359 8.641049 7.210221 41 H 9.604706 9.505396 9.160004 8.008643 6.772298 42 H 9.561649 9.512234 8.870228 7.840730 6.361529 36 37 38 39 40 36 H 0.000000 37 H 3.071251 0.000000 38 H 4.204690 1.751943 0.000000 39 H 3.212039 1.749637 1.748738 0.000000 40 H 7.239154 7.269501 8.368267 8.858548 0.000000 41 H 6.421340 6.492764 7.853501 8.093621 1.758878 42 H 6.428411 7.161422 8.445430 8.597593 1.769408 41 42 41 H 0.000000 42 H 1.772650 0.000000 Interatomic angles: C1-C2-N3=121.6207 C2-N3-C4=119.3424 N3-C4-C5=121.3171 C2-C1-C6=120.9954 C1-C6-C7=124.1664 C6-C7-Si8=106.6142 C7-Si8-C9=109.8206 C7-Si8-C10=113.7374 C9-Si8-C10=106.239 C7-Si8-C11=108.5785 C9-Si8-C11=109.303 C10-Si8-C11=109.0838 C6-C7-Si12=117.6016 Si8-C7-Si12=111.739 C7-Si12-C13=108.6075 C7-Si12-C14=110.7155 C13-Si12-C14=104.9259 C7-Si12-C15=111.4496 C13-Si12-C15=112.1386 C14-Si12-C15=108.8218 C2-N3-C16=120.0776 C4-N3-C16=120.5297 C2-C1-H17=117.9046 C6-C1-H17=121.0882 C1-C2-H18=121.5979 N3-C2-H18=116.7774 N3-C4-H19=116.8102 C5-C4-H19=121.8695 C4-C5-H20=118.3514 C6-C7-H21=107.0797 Si8-C7-H21=105.1399 Si12-C7-H21=107.8913 Si8-C9-H22=108.6332 Si8-C9-H23=113.5304 H22-C9-H23=106.4214 Si8-C9-H24=112.6883 H22-C9-H24=106.7231 H23-C9-H24=108.442 Si8-C10-H25=107.2395 Si8-C10-H26=112.28 H25-C10-H26=106.9622 Si8-C10-H27=114.67 H25-C10-H27=107.0518 H26-C10-H27=108.2359 Si8-C11-H28=109.204 Si8-C11-H29=112.6286 H28-C11-H29=107.1542 Si8-C11-H30=112.6392 H28-C11-H30=107.005 H29-C11-H30=107.9177 Si12-C13-H31=108.6005 Si12-C13-H32=115.3041 H31-C13-H32=107.235 Si12-C13-H33=110.6493 H31-C13-H33=106.8062 H32-C13-H33=107.8721 Si12-C14-H34=108.5733 Si12-C14-H35=112.13 H34-C14-H35=106.8966 Si12-C14-H36=114.4899 H34-C14-H36=106.4209 H35-C14-H36=107.9196 Si12-C15-H37=112.7541 Si12-C15-H38=113.2239 H37-C15-H38=107.4006 Si12-C15-H39=109.0476 H37-C15-H39=106.9861 H38-C15-H39=107.099 N3-C16-H40=108.819 N3-C16-H41=108.9292 H40-C16-H41=109.304 N3-C16-H42=109.1297 H40-C16-H42=110.1814 H41-C16-H42=110.4448 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.507425 -1.141047 0.310270 2 6 0 -2.860933 -1.161157 0.486957 3 7 0 -3.645875 -0.174994 0.024610 4 6 0 -3.089692 0.851956 -0.644292 5 6 0 -1.744292 0.921094 -0.843727 6 6 0 -0.879823 -0.067577 -0.336375 7 6 0 0.603041 -0.012101 -0.651648 8 14 0 1.279404 1.675615 0.112902 9 6 0 0.803814 3.123948 -1.008216 10 6 0 3.151058 1.733709 0.281395 11 6 0 0.500203 1.920276 1.810694 12 14 0 1.689808 -1.525149 -0.123293 13 6 0 3.332255 -1.432583 -1.036347 14 6 0 0.900963 -3.152316 -0.699899 15 6 0 1.919068 -1.589559 1.745543 16 6 0 -5.128633 -0.251008 0.203517 17 1 0 -0.942692 -1.955848 0.696497 18 1 0 -3.348359 -1.969141 0.990010 19 1 0 -3.754825 1.600655 -1.017932 20 1 0 -1.357263 1.739432 -1.407746 21 1 0 0.696791 0.106946 -1.733308 22 1 0 1.486735 3.949675 -0.818086 23 1 0 -0.197032 3.504511 -0.824130 24 1 0 0.891211 2.882432 -2.065899 25 1 0 3.405064 2.692592 0.731399 26 1 0 3.652708 1.692588 -0.681250 27 1 0 3.572232 0.963044 0.916524 28 1 0 0.917274 2.814279 2.270566 29 1 0 0.697669 1.091416 2.484586 30 1 0 -0.576493 2.061320 1.760551 31 1 0 3.900197 -2.336407 -0.821951 32 1 0 3.959170 -0.590850 -0.775744 33 1 0 3.172190 -1.409320 -2.113268 34 1 0 1.693728 -3.871179 -0.896686 35 1 0 0.345336 -3.032296 -1.627852 36 1 0 0.240134 -3.615346 0.028002 37 1 0 0.975750 -1.664340 2.283003 38 1 0 2.451007 -0.730061 2.141433 39 1 0 2.501871 -2.472466 2.001723 40 1 0 -5.538523 0.743657 0.135577 41 1 0 -5.342915 -0.659082 1.178511 42 1 0 -5.546423 -0.879593 -0.568557 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5704666 0.3077990 0.2347701 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1427.8769110953 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.66426225 A.U. after 10 cycles Convg = 0.4126D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000787065 -0.011955461 -0.000692803 2 6 -0.000017133 -0.000049099 -0.000037411 3 7 0.000069353 0.000162348 -0.000023333 4 6 -0.000033382 -0.000024915 0.000022561 5 6 -0.000029169 -0.000109989 -0.000025519 6 6 0.001866397 0.023115236 0.001372126 7 6 -0.001451430 -0.019120840 -0.000967944 8 14 0.000012831 -0.000041918 -0.000126899 9 6 -0.000036695 0.000048933 -0.000011964 10 6 -0.000052492 0.000062363 -0.000003429 11 6 0.000025944 0.000027764 0.000083700 12 14 0.000522623 0.008045742 0.000441015 13 6 0.000055058 0.000018522 0.000027921 14 6 -0.000045666 -0.000066658 0.000056834 15 6 0.000036690 -0.000039338 -0.000089930 16 6 -0.000034713 -0.000075612 -0.000004774 17 1 -0.000035118 0.000028875 -0.000058644 18 1 -0.000006574 0.000007437 0.000017730 19 1 -0.000003881 0.000014322 -0.000000580 20 1 -0.000002764 -0.000023569 0.000013618 21 1 0.000000512 -0.000000650 -0.000020483 22 1 -0.000000367 -0.000000984 -0.000010120 23 1 -0.000019431 0.000019025 0.000037065 24 1 -0.000008875 -0.000008607 0.000012737 25 1 0.000002808 -0.000008337 0.000016140 26 1 0.000009142 0.000010809 0.000006236 27 1 0.000040325 -0.000002552 -0.000016873 28 1 -0.000001886 0.000007968 0.000009549 29 1 -0.000055386 -0.000004446 -0.000008341 30 1 -0.000003831 -0.000024545 -0.000022072 31 1 -0.000000947 -0.000009425 0.000000847 32 1 -0.000007423 -0.000062729 -0.000032547 33 1 0.000009061 0.000012109 0.000013279 34 1 0.000005288 -0.000012042 0.000000966 35 1 0.000019247 -0.000001097 0.000006270 36 1 -0.000010290 0.000033210 -0.000008630 37 1 0.000000757 -0.000014931 0.000016444 38 1 -0.000026084 0.000032727 -0.000012609 39 1 -0.000018768 0.000014034 0.000022896 40 1 0.000020672 0.000025090 0.000024074 41 1 -0.000032757 -0.000002483 0.000000144 42 1 0.000025422 -0.000026287 -0.000027251 ------------------------------------------------------------------- Cartesian Forces: Max 0.023115236 RMS 0.002978384 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000041( 1) 3 N 2 -0.000029( 2) 1 -0.000037( 42) 4 C 3 -0.000067( 3) 2 -0.000121( 43) 1 -0.000658( 82) 0 5 C 4 0.000011( 4) 3 -0.000067( 44) 2 -0.000289( 83) 0 6 C 1 0.000056( 5) 2 0.000128( 45) 3 -0.000543( 84) 0 7 C 6 -0.000130( 6) 1 -0.000372( 46) 2 -0.000256( 85) 0 8 Si 7 -0.000104( 7) 6 0.000119( 47) 1 -0.000026( 86) 0 9 C 8 -0.000050( 8) 7 -0.000310( 48) 6 0.000049( 87) 0 10 C 8 -0.000014( 9) 7 -0.000113( 49) 6 0.000187( 88) 0 11 C 8 0.000038( 10) 7 -0.000195( 50) 6 -0.000034( 89) 0 12 Si 7 0.000007( 11) 6 0.000330( 51) 1 0.025967( 90) 0 13 C 12 -0.000010( 12) 7 -0.000186( 52) 6 0.000185( 91) 0 14 C 12 0.000005( 13) 7 -0.000035( 53) 6 -0.000186( 92) 0 15 C 12 0.000010( 14) 7 0.000159( 54) 6 -0.000227( 93) 0 16 C 3 -0.000009( 15) 2 -0.000099( 55) 1 0.000125( 94) 0 17 H 1 0.000059( 16) 2 0.000071( 56) 3 0.000051( 95) 0 18 H 2 0.000015( 17) 1 0.000023( 57) 6 -0.000013( 96) 0 19 H 4 -0.000003( 18) 3 -0.000003( 58) 2 -0.000026( 97) 0 20 H 5 -0.000009( 19) 4 -0.000021( 59) 3 0.000042( 98) 0 21 H 7 0.000004( 20) 6 0.000041( 60) 1 0.000001( 99) 0 22 H 9 0.000007( 21) 8 -0.000009( 61) 7 0.000012( 100) 0 23 H 9 0.000025( 22) 8 -0.000044( 62) 7 -0.000061( 101) 0 24 H 9 -0.000013( 23) 8 -0.000007( 63) 7 0.000022( 102) 0 25 H 10 0.000005( 24) 8 -0.000034( 64) 7 0.000011( 103) 0 26 H 10 0.000008( 25) 8 -0.000027( 65) 7 0.000007( 104) 0 27 H 10 -0.000032( 26) 8 0.000060( 66) 7 -0.000010( 105) 0 28 H 11 -0.000011( 27) 8 0.000006( 67) 7 0.000012( 106) 0 29 H 11 0.000056( 28) 8 -0.000014( 68) 7 -0.000002( 107) 0 30 H 11 -0.000024( 29) 8 0.000041( 69) 7 -0.000020( 108) 0 31 H 13 -0.000001( 30) 12 -0.000007( 70) 7 -0.000017( 109) 0 32 H 13 0.000055( 31) 12 -0.000031( 71) 7 0.000078( 110) 0 33 H 13 0.000015( 32) 12 -0.000027( 72) 7 0.000004( 111) 0 34 H 14 -0.000008( 33) 12 -0.000019( 73) 7 0.000008( 112) 0 35 H 14 0.000012( 34) 12 -0.000031( 74) 7 -0.000011( 113) 0 36 H 14 -0.000010( 35) 12 0.000069( 75) 7 -0.000015( 114) 0 37 H 15 0.000020( 36) 12 0.000011( 76) 7 -0.000017( 115) 0 38 H 15 -0.000031( 37) 12 -0.000005( 77) 7 -0.000057( 116) 0 39 H 15 0.000007( 38) 12 -0.000009( 78) 7 -0.000062( 117) 0 40 H 16 0.000017( 39) 3 0.000040( 79) 2 0.000059( 118) 0 41 H 16 0.000026( 40) 3 -0.000016( 80) 2 -0.000035( 119) 0 42 H 16 -0.000036( 41) 3 -0.000036( 81) 2 -0.000041( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.025966774 RMS 0.002373396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 21 out of a maximum of 130 on scan point 20 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 12 14 15 13 16 17 18 19 20 21 Trust test= 7.44D-01 RLast= 4.82D-02 DXMaxT set to 5.00D-02 Eigenvalues --- 0.00009 0.00225 0.00267 0.00330 0.00559 Eigenvalues --- 0.00799 0.01719 0.03632 0.04135 0.04217 Eigenvalues --- 0.05476 0.06640 0.07840 0.07995 0.08105 Eigenvalues --- 0.08219 0.08325 0.08398 0.08505 0.08957 Eigenvalues --- 0.09143 0.09293 0.09581 0.09733 0.10032 Eigenvalues --- 0.10703 0.11808 0.13118 0.13846 0.16193 Eigenvalues --- 0.17254 0.17803 0.18321 0.18518 0.18756 Eigenvalues --- 0.18958 0.19594 0.19906 0.20048 0.20197 Eigenvalues --- 0.20677 0.21796 0.22054 0.22764 0.23274 Eigenvalues --- 0.23634 0.24513 0.27146 0.28438 0.29526 Eigenvalues --- 0.30043 0.30193 0.30374 0.30751 0.31204 Eigenvalues --- 0.31728 0.31766 0.32015 0.32517 0.32719 Eigenvalues --- 0.33151 0.33351 0.33395 0.33730 0.33931 Eigenvalues --- 0.34158 0.34266 0.34730 0.35118 0.35188 Eigenvalues --- 0.35685 0.36403 0.36625 0.37470 0.37624 Eigenvalues --- 0.38190 0.38398 0.38414 0.38430 0.38466 Eigenvalues --- 0.38500 0.38529 0.38563 0.38625 0.38641 Eigenvalues --- 0.38694 0.38877 0.39140 0.39290 0.39413 Eigenvalues --- 0.39561 0.39999 0.40220 0.40631 0.40833 Eigenvalues --- 0.41177 0.41256 0.41309 0.41384 0.41611 Eigenvalues --- 0.43374 0.44759 0.46805 0.47276 0.49134 Eigenvalues --- 0.51396 0.51789 0.54087 0.56300 0.58324 Eigenvalues --- 0.61628 0.68765 0.74534 0.79365 0.83982 Eigenvalues --- 1.16563 2.15769 3.50442 24.157771000.00000 RFO step: Lambda=-1.05610443D-05. Quartic linear search produced a step of 0.37374. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.205 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57974 -0.00004 -0.00007 -0.00026 -0.00033 2.57941 r2 2.53703 -0.00003 0.00009 0.00031 0.00041 2.53744 r3 2.54335 -0.00007 -0.00010 -0.00032 -0.00042 2.54293 r4 2.57354 0.00001 0.00007 0.00023 0.00031 2.57384 r5 2.64856 0.00006 0.00008 0.00032 0.00041 2.64897 r6 2.86676 -0.00013 -0.00001 -0.00022 -0.00023 2.86653 r7 3.72731 -0.00010 0.00006 -0.00023 -0.00017 3.72714 r8 3.57591 -0.00005 -0.00002 -0.00001 -0.00003 3.57588 r9 3.55291 -0.00001 -0.00001 -0.00009 -0.00010 3.55281 r10 3.56027 0.00004 0.00000 0.00002 0.00001 3.56029 r11 3.65921 0.00001 0.00007 0.00009 0.00016 3.65938 r12 3.55543 -0.00001 0.00004 0.00004 0.00008 3.55551 r13 3.58671 0.00001 0.00001 0.00012 0.00014 3.58685 r14 3.56014 0.00001 0.00000 -0.00007 -0.00007 3.56008 r15 2.82598 -0.00001 0.00000 0.00000 0.00000 2.82598 r16 2.01058 0.00006 0.00000 0.00005 0.00005 2.01063 r17 2.02076 0.00001 0.00002 0.00007 0.00009 2.02085 r18 2.01994 0.00000 -0.00002 -0.00006 -0.00009 2.01985 r19 2.01554 -0.00001 -0.00002 -0.00001 -0.00003 2.01551 r20 2.06400 0.00000 -0.00002 0.00002 0.00001 2.06401 r21 2.05655 0.00001 0.00001 0.00000 0.00000 2.05656 r22 2.05312 0.00002 -0.00002 0.00002 0.00000 2.05312 r23 2.05682 -0.00001 0.00000 0.00000 0.00000 2.05682 r24 2.05840 0.00001 -0.00001 0.00000 0.00000 2.05839 r25 2.05279 0.00001 -0.00001 0.00003 0.00002 2.05281 r26 2.04815 -0.00003 0.00001 -0.00003 -0.00002 2.04813 r27 2.05683 -0.00001 -0.00001 0.00001 0.00000 2.05683 r28 2.05288 0.00006 0.00001 -0.00002 -0.00001 2.05288 r29 2.05423 -0.00002 0.00000 0.00001 0.00001 2.05424 r30 2.05748 0.00000 -0.00001 -0.00002 -0.00004 2.05744 r31 2.04357 0.00006 -0.00001 0.00010 0.00009 2.04366 r32 2.05791 0.00002 0.00001 -0.00001 0.00000 2.05791 r33 2.05622 -0.00001 0.00000 -0.00004 -0.00004 2.05618 r34 2.05644 0.00001 -0.00001 0.00000 -0.00001 2.05642 r35 2.05358 -0.00001 0.00000 0.00004 0.00004 2.05362 r36 2.05651 0.00002 0.00001 0.00001 0.00001 2.05652 r37 2.05140 -0.00003 -0.00001 0.00000 -0.00001 2.05139 r38 2.05695 0.00001 0.00000 0.00002 0.00002 2.05697 r39 2.03704 0.00002 -0.00004 -0.00008 -0.00012 2.03692 r40 2.03798 0.00003 0.00004 0.00012 0.00015 2.03813 r41 2.04035 -0.00004 0.00000 -0.00003 -0.00003 2.04032 a1 2.12268 -0.00004 0.00000 -0.00003 -0.00004 2.12264 a2 2.08292 -0.00012 -0.00001 0.00002 0.00001 2.08293 a3 2.11738 -0.00007 0.00002 0.00001 0.00003 2.11741 a4 2.11177 0.00013 0.00001 -0.00003 -0.00002 2.11175 a5 2.16711 -0.00037 -0.00009 -0.00030 -0.00039 2.16672 a6 1.86077 0.00012 -0.00006 0.00014 0.00008 1.86085 a7 1.91673 -0.00031 0.00028 -0.00018 0.00010 1.91683 a8 1.98509 -0.00011 -0.00005 -0.00030 -0.00035 1.98474 a9 1.89505 -0.00020 -0.00008 -0.00005 -0.00013 1.89492 a10 2.05253 0.00033 0.00023 0.00024 0.00047 2.05301 a11 1.89556 -0.00019 -0.00001 -0.00041 -0.00042 1.89514 a12 1.93235 -0.00003 0.00002 -0.00025 -0.00024 1.93211 a13 1.94516 0.00016 0.00008 0.00038 0.00045 1.94562 a14 2.09575 -0.00010 -0.00039 -0.00113 -0.00152 2.09423 a15 2.05782 0.00007 0.00002 0.00015 0.00017 2.05799 a16 2.12228 0.00002 0.00006 0.00023 0.00029 2.12257 a17 2.03872 0.00000 0.00006 0.00017 0.00023 2.03895 a18 2.06562 -0.00002 -0.00004 -0.00004 -0.00008 2.06554 a19 1.86889 0.00004 0.00007 0.00002 0.00009 1.86898 a20 1.89601 -0.00001 -0.00013 0.00015 0.00001 1.89602 a21 1.98148 -0.00004 0.00013 -0.00036 -0.00023 1.98125 a22 1.96678 -0.00001 -0.00001 0.00011 0.00010 1.96688 a23 1.87168 -0.00003 0.00002 0.00004 0.00005 1.87174 a24 1.95966 -0.00003 0.00006 -0.00004 0.00001 1.95967 a25 2.00137 0.00006 -0.00010 -0.00001 -0.00011 2.00126 a26 1.90597 0.00001 0.00006 0.00005 0.00011 1.90608 a27 1.96574 -0.00001 -0.00001 0.00015 0.00014 1.96588 a28 1.96592 0.00004 -0.00007 -0.00015 -0.00022 1.96570 a29 1.89544 -0.00001 -0.00009 -0.00001 -0.00009 1.89534 a30 2.01244 -0.00003 -0.00012 -0.00051 -0.00062 2.01181 a31 1.93120 -0.00003 0.00025 0.00049 0.00074 1.93193 a32 1.89496 -0.00002 0.00004 0.00012 0.00016 1.89512 a33 1.95704 -0.00003 -0.00001 0.00030 0.00029 1.95733 a34 1.99823 0.00007 -0.00001 -0.00043 -0.00044 1.99779 a35 1.96793 0.00001 0.00000 0.00000 0.00000 1.96793 a36 1.97613 0.00000 0.00007 -0.00005 0.00002 1.97615 a37 1.90324 -0.00001 -0.00007 -0.00008 -0.00015 1.90309 a38 1.89925 0.00004 -0.00005 -0.00007 -0.00012 1.89912 a39 1.90117 -0.00002 0.00005 0.00015 0.00020 1.90137 a40 1.90467 -0.00004 0.00000 -0.00007 -0.00007 1.90461 d1 0.01451 -0.00066 0.00007 -0.00009 -0.00002 0.01450 d2 -0.01780 -0.00029 -0.00002 -0.00001 -0.00003 -0.01782 d3 0.02711 -0.00054 0.00010 0.00003 0.00013 0.02724 d4 3.21439 -0.00026 0.00008 -0.00005 0.00002 3.21441 d6 4.92645 0.00005 0.00032 0.00234 0.00266 4.92911 d7 2.85132 0.00019 0.00026 0.00240 0.00266 2.85398 d8 0.72827 -0.00003 0.00040 0.00187 0.00227 0.73054 d10 2.86579 0.00018 -0.00029 -0.00042 -0.00072 2.86508 d11 0.86388 -0.00019 -0.00021 -0.00104 -0.00125 0.86263 d12 5.03038 -0.00023 -0.00026 -0.00097 -0.00123 5.02915 d13 3.11136 0.00012 0.00026 0.00100 0.00127 3.11262 d14 3.14713 0.00005 0.00003 0.00020 0.00024 3.14736 d15 3.15556 -0.00001 -0.00002 0.00000 -0.00002 3.15555 d16 3.11268 -0.00003 0.00000 -0.00008 -0.00008 3.11260 d17 3.10720 0.00004 -0.00010 -0.00018 -0.00028 3.10692 d18 8.40470 0.00000 0.00040 -0.00060 -0.00020 8.40450 d19 3.53368 0.00001 -0.00112 0.00051 -0.00061 3.53307 d20 1.47108 -0.00006 -0.00101 0.00052 -0.00049 1.47059 d21 5.59388 0.00002 -0.00121 0.00067 -0.00054 5.59334 d22 3.16425 0.00001 -0.00093 -0.00180 -0.00272 3.16152 d23 1.11855 0.00001 -0.00101 -0.00187 -0.00289 1.11566 d24 5.23615 -0.00001 -0.00100 -0.00181 -0.00281 5.23334 d25 3.07561 0.00001 -0.00028 0.00047 0.00019 3.07580 d26 1.00009 0.00000 -0.00034 0.00035 0.00001 1.00010 d27 5.14798 -0.00002 -0.00028 0.00035 0.00007 5.14806 d28 3.24562 -0.00002 0.00449 0.00639 0.01089 3.25651 d29 1.14555 0.00008 0.00468 0.00682 0.01150 1.15705 d30 5.28638 0.00000 0.00457 0.00674 0.01131 5.29769 d31 2.60742 0.00001 0.00068 -0.00427 -0.00359 2.60383 d32 0.55000 -0.00001 0.00064 -0.00450 -0.00386 0.54614 d33 4.67975 -0.00001 0.00064 -0.00447 -0.00383 4.67592 d34 1.03325 -0.00002 -0.00011 -0.00148 -0.00159 1.03166 d35 -1.09951 -0.00006 -0.00017 -0.00159 -0.00176 -1.10128 d36 3.10465 -0.00006 -0.00018 -0.00149 -0.00167 3.10298 d37 -3.52326 0.00006 0.00925 0.02798 0.03723 -3.48603 d38 0.68152 -0.00004 0.00921 0.02773 0.03694 0.71846 d39 -1.42425 -0.00004 0.00898 0.02714 0.03613 -1.38812 d5 10.36185 -0.00003 0.00058 -0.00061 -0.00003 10.36181 d9 6.28319 0.02597 0.00000 0.00000 0.00000 6.28319 Item Value Threshold Converged? Maximum Force 0.000658 0.002500 YES RMS Force 0.000119 0.001667 YES Maximum Displacement 0.037230 0.010000 NO RMS Displacement 0.006151 0.006667 YES Predicted change in Energy=-1.917179D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.364963( 1) 3 3 N 2 1.342757( 2) 1 121.619( 42) 4 4 C 3 1.345662( 3) 2 119.343( 43) 1 0.831( 82) 0 5 5 C 4 1.362020( 4) 3 121.319( 44) 2 -1.021( 83) 0 6 6 C 1 1.401774( 5) 2 120.994( 45) 3 1.561( 84) 0 7 7 C 6 1.516900( 6) 1 124.144( 46) 2 184.172( 85) 0 8 8 Si 7 1.972317( 7) 6 106.619( 47) 1 593.688( 86) 0 9 9 C 8 1.892274( 8) 7 109.826( 48) 6 282.417( 87) 0 10 10 C 8 1.880066( 9) 7 113.718( 49) 6 163.521( 88) 0 11 11 C 8 1.884023( 10) 7 108.571( 50) 6 41.857( 89) 0 12 12 Si 7 1.936459( 11) 6 117.629( 51) 1 360.000( 90) 0 13 13 C 12 1.881496( 12) 7 108.584( 52) 6 164.157( 91) 0 14 14 C 12 1.898079( 13) 7 110.702( 53) 6 49.425( 92) 0 15 15 C 12 1.883911( 14) 7 111.476( 54) 6 288.149( 93) 0 16 16 C 3 1.495445( 15) 2 119.990( 55) 1 178.340( 94) 0 17 17 H 1 1.063977( 16) 2 117.914( 56) 3 180.331( 95) 0 18 18 H 2 1.069387( 17) 1 121.615( 57) 6 180.800( 96) 0 19 19 H 4 1.068861( 18) 3 116.823( 58) 2 178.339( 97) 0 20 20 H 5 1.066561( 19) 4 118.347( 59) 3 178.013( 98) 0 21 21 H 7 1.092228( 20) 6 107.085( 60) 1 481.542( 99) 0 22 22 H 9 1.088282( 21) 8 108.634( 61) 7 202.430(100) 0 23 23 H 9 1.086464( 22) 8 113.517( 62) 7 84.259(101) 0 24 24 H 9 1.088421( 23) 8 112.694( 63) 7 320.475(102) 0 25 25 H 10 1.089255( 24) 8 107.243( 64) 7 181.142(103) 0 26 26 H 10 1.086301( 25) 8 112.281( 65) 7 63.923(104) 0 27 27 H 10 1.083826( 26) 8 114.664( 66) 7 299.848(105) 0 28 28 H 11 1.088427( 27) 8 109.210( 67) 7 176.230(106) 0 29 29 H 11 1.086335( 28) 8 112.637( 68) 7 57.301(107) 0 30 30 H 11 1.087059( 29) 8 112.626( 69) 7 294.962(108) 0 31 31 H 13 1.088751( 30) 12 108.595( 70) 7 186.584(109) 0 32 32 H 13 1.081460( 31) 12 115.268( 71) 7 66.294(110) 0 33 33 H 13 1.089001( 32) 12 110.692( 72) 7 303.535(111) 0 34 34 H 14 1.088083( 33) 12 108.582( 73) 7 149.189(112) 0 35 35 H 14 1.088213( 34) 12 112.147( 74) 7 31.291(113) 0 36 36 H 14 1.086730( 35) 12 114.465( 75) 7 267.910(114) 0 37 37 H 15 1.088263( 36) 12 112.754( 76) 7 59.110(115) 0 38 38 H 15 1.085547( 37) 12 113.225( 77) 7 -63.099(116) 0 39 39 H 15 1.088501( 38) 12 109.039( 78) 7 177.788(117) 0 40 40 H 16 1.077890( 39) 3 108.812( 79) 2 -199.735(118) 0 41 41 H 16 1.078531( 40) 3 108.941( 80) 2 41.165(119) 0 42 42 H 16 1.079690( 41) 3 109.126( 81) 2 -79.534(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.364963 3 7 0 1.143434 0.000000 2.068919 4 6 0 2.319873 0.017004 1.415844 5 6 0 2.374248 0.013479 0.054914 6 6 0 1.201182 -0.032731 -0.721846 7 6 0 1.288703 0.056254 -2.233603 8 14 0 2.337816 -1.503517 -2.830687 9 6 0 4.179048 -1.194782 -2.522063 10 6 0 2.166750 -1.872123 -4.666311 11 6 0 1.785807 -3.011001 -1.844624 12 14 0 -0.368684 0.225590 -3.220651 13 6 0 0.029897 0.798002 -4.968079 14 6 0 -1.448412 1.603815 -2.487583 15 6 0 -1.346841 -1.384427 -3.207522 16 6 0 1.101228 0.037517 3.563297 17 1 0 -0.940166 0.005426 -0.498101 18 1 0 -0.910603 0.012099 1.925537 19 1 0 3.204151 0.043972 2.015667 20 1 0 3.331170 0.060060 -0.413788 21 1 0 1.908819 0.924124 -2.468593 22 1 0 4.755270 -1.835957 -3.186307 23 1 0 4.495630 -1.436200 -1.511174 24 1 0 4.475479 -0.170532 -2.740472 25 1 0 2.767095 -2.756642 -4.875333 26 1 0 2.557811 -1.069934 -5.285677 27 1 0 1.156090 -2.089886 -4.991618 28 1 0 2.310563 -3.890998 -2.211925 29 1 0 0.722013 -3.208128 -1.942641 30 1 0 2.013626 -2.924157 -0.785260 31 1 0 -0.904427 1.006050 -5.486859 32 1 0 0.580511 0.089421 -5.571647 33 1 0 0.593527 1.729596 -4.948658 34 1 0 -2.037605 2.045753 -3.288499 35 1 0 -0.852833 2.404786 -2.054065 36 1 0 -2.156474 1.268363 -1.734521 37 1 0 -1.599342 -1.715345 -2.202010 38 1 0 -0.830313 -2.203153 -3.698742 39 1 0 -2.285412 -1.234018 -3.737895 40 1 0 2.046079 -0.312048 3.946585 41 1 0 0.313568 -0.613779 3.907729 42 1 0 0.921263 1.051774 3.886759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364963 0.000000 3 N 2.363868 1.342757 0.000000 4 C 2.717851 2.320493 1.345662 0.000000 5 C 2.374921 2.711727 2.360360 1.362020 0.000000 6 C 1.401774 2.408045 2.791555 2.413226 1.407684 7 C 2.579322 3.822773 4.305342 3.792534 2.533288 8 Si 3.967208 5.032835 5.262438 4.510580 3.260261 9 C 5.025211 5.831031 5.632013 4.520184 3.370165 10 C 5.474862 6.676520 7.065080 6.370624 5.088076 11 C 3.957003 4.749387 4.979417 4.481595 3.619667 12 Si 3.249525 4.605939 5.506083 5.363668 4.277616 13 C 5.031850 6.383191 7.169109 6.827036 5.598385 14 C 3.295176 4.417264 5.481934 5.652847 4.858620 15 C 3.744171 4.963691 5.996577 6.065007 5.142386 16 C 3.729772 2.459021 1.495445 2.469225 3.732279 17 H 1.063977 2.086852 3.306209 3.780367 3.360243 18 H 2.130033 1.069387 2.059071 3.270442 3.780143 19 H 3.785688 3.269852 2.061874 1.068861 2.129371 20 H 3.357309 3.776805 3.309627 2.090963 1.066561 21 H 3.254466 4.381067 4.693489 4.010072 2.722864 22 H 6.011313 6.833549 6.635774 5.526700 4.426646 23 H 4.955503 5.526801 5.110475 3.925959 3.009064 24 H 5.250636 6.075655 5.853362 4.685805 3.501888 25 H 6.246980 7.361874 7.645783 6.889995 5.668795 26 H 5.968713 7.205426 7.565402 6.793263 5.452467 27 H 5.533572 6.790456 7.363354 6.844629 5.601388 28 H 5.036981 5.768249 5.901498 5.332286 4.515258 29 H 3.819325 4.664079 5.153862 4.922809 4.135076 30 H 3.636209 4.150763 4.177830 3.686336 3.076629 31 H 5.651172 6.984095 7.892760 7.682553 6.515071 32 H 5.602521 6.961433 7.661797 7.201087 5.906052 33 H 5.275698 6.573095 7.248468 6.813231 5.581376 34 H 4.376204 5.476463 6.557900 6.725643 5.896863 35 H 3.275592 4.266154 5.173691 5.273313 4.536540 36 H 3.044288 3.983205 5.192716 5.615014 5.030333 37 H 3.217010 4.268911 5.357805 5.608043 4.885894 38 H 4.384518 5.584300 6.481935 6.404042 5.410416 39 H 4.551677 5.725824 6.855573 7.023868 6.136292 40 H 4.456383 3.308865 2.106601 2.566689 3.919026 41 H 3.968047 2.634523 2.108702 3.260773 4.414072 42 H 4.130600 2.883472 2.111902 3.021967 4.227559 6 7 8 9 10 6 C 0.000000 7 C 1.516900 0.000000 8 Si 2.811114 1.972317 0.000000 9 C 3.668628 3.162656 1.892274 0.000000 10 C 4.458081 3.226093 1.880066 3.017604 0.000000 11 C 3.236126 3.131528 1.884023 3.079802 3.066606 12 Si 2.962303 1.936459 3.235279 4.815325 3.594268 13 C 4.482468 3.100346 3.897682 5.212450 3.433187 14 C 3.580008 3.154560 4.910067 6.285033 5.467943 15 C 3.807635 3.157558 3.705791 5.571469 3.835523 16 C 4.286885 5.799961 6.692307 6.929874 8.515193 17 H 2.153344 2.825316 4.296864 5.634117 5.527395 18 H 3.386781 4.705034 5.955753 6.866022 7.514843 19 H 3.392897 4.661050 5.160660 4.803741 7.028261 20 H 2.154149 2.735583 3.045148 2.595833 4.813851 21 H 2.113633 1.092228 2.491704 3.105891 3.565878 22 H 4.685802 4.062659 2.465981 1.088282 2.981972 23 H 3.666900 3.610223 2.530179 1.086464 3.945707 24 H 3.849008 3.234794 2.520831 1.088421 3.454634 25 H 5.207997 4.132404 2.436222 3.157673 1.089255 26 H 4.872862 3.492004 2.502672 3.206487 1.086301 27 H 4.739713 3.497164 2.531784 4.004771 1.083826 28 H 4.282206 4.077434 2.466510 3.294997 3.181281 29 H 3.435563 3.325957 2.511005 4.042324 3.360142 30 H 3.004069 3.392058 2.511392 3.270517 4.024026 31 H 5.312062 4.036782 4.885215 6.282945 4.288276 32 H 4.890882 3.412503 3.624698 4.888620 2.680195 33 H 4.619630 3.264179 4.240444 5.224587 3.940448 34 H 4.625748 4.016869 5.652541 7.052323 5.909714 35 H 3.454746 3.183396 5.104725 6.204493 5.850954 36 H 3.740616 3.686128 5.392917 6.842963 6.094942 37 H 3.586783 3.388269 3.992659 5.810613 4.503422 38 H 4.207091 3.426629 3.358579 5.243576 3.166726 39 H 4.764030 4.086807 4.719099 6.577920 4.592481 40 H 4.752485 6.237306 6.887389 6.868201 8.753878 41 H 4.749573 6.254262 7.091930 7.524741 8.861821 42 H 4.742758 6.211675 7.325314 7.532143 9.124441 11 12 13 14 15 11 C 0.000000 12 Si 4.124415 0.000000 13 C 5.229502 1.881496 0.000000 14 C 5.671868 1.898079 2.997932 0.000000 15 C 3.783743 1.883911 3.123775 3.075422 0.000000 16 C 6.245617 6.943916 8.631945 6.750341 7.338866 17 H 4.282860 2.790581 4.642187 2.602152 3.072138 18 H 5.533885 5.179045 7.001724 4.722121 5.337498 19 H 5.123125 6.341701 7.708253 6.660234 7.073440 20 H 3.723823 4.647021 5.673141 5.433986 5.636957 21 H 3.986185 2.498111 3.129486 3.425397 4.058909 22 H 3.463893 5.523230 5.695753 7.127827 6.118831 23 H 3.151877 5.417141 6.073272 6.747348 6.083975 24 H 4.013121 4.883995 5.065915 6.189083 5.965827 25 H 3.195751 4.633011 4.487354 6.518085 4.646401 26 H 4.025490 3.808817 3.159177 5.570286 4.434404 27 H 3.338947 3.289786 3.099800 5.166919 3.153623 28 H 1.088427 5.014199 5.897842 6.663246 4.544306 29 H 1.086335 3.822742 5.067680 5.306835 3.034134 30 H 1.087059 4.639767 5.940170 5.948625 4.419373 31 H 6.053093 2.455980 1.088751 3.106268 3.332490 32 H 4.995604 2.539035 1.081460 3.990160 3.387626 33 H 5.790493 2.484732 1.089001 3.200348 4.061247 34 H 6.501847 2.470403 2.941503 1.088083 3.499978 35 H 6.028020 2.518773 3.442738 1.088213 3.991571 36 H 5.819507 2.547970 3.931585 1.086730 3.140467 37 H 3.642209 2.513837 4.077067 3.334839 1.088263 38 H 3.306728 2.518029 3.370180 4.042519 1.085547 39 H 4.828765 2.464111 3.317095 3.212031 1.088501 40 H 6.394544 7.582177 9.206978 7.568389 7.990190 41 H 6.403415 7.209980 8.991861 6.994448 7.346948 42 H 7.078300 7.270614 8.903208 6.822928 7.836338 16 17 18 19 20 16 C 0.000000 17 H 4.545688 0.000000 18 H 2.594296 2.423828 0.000000 19 H 2.611031 4.847256 4.115865 0.000000 20 H 4.559644 4.272518 4.844314 2.432826 0.000000 21 H 6.149957 3.583791 5.299935 4.749857 2.644223 22 H 7.900575 6.561642 7.851649 5.744619 3.648261 23 H 6.280451 5.714236 6.567794 4.037008 2.190666 24 H 7.153066 5.864163 7.128456 4.927793 2.603090 25 H 9.043944 6.366550 8.212383 7.451198 5.306353 26 H 9.036173 6.026037 8.074794 7.414052 5.060660 27 H 8.815636 5.382965 7.519083 7.605916 5.505432 28 H 7.088647 5.355983 6.536718 5.844230 4.459350 29 H 6.402607 3.895698 5.291323 5.692571 4.452656 30 H 5.339844 4.170108 4.951882 4.251157 3.283210 31 H 9.320195 5.088244 7.478743 8.607782 6.676169 32 H 9.149921 5.297205 7.644422 8.028256 5.845554 33 H 8.693347 5.013226 7.243395 7.626173 5.554015 34 H 7.799513 3.626792 5.708945 7.721225 6.405520 35 H 6.401334 2.861045 4.643869 6.212510 5.068937 36 H 6.339912 2.145494 4.065270 6.655775 5.772224 37 H 6.603361 2.509755 4.527148 6.630049 5.537125 38 H 7.841471 3.890243 6.045354 7.347173 5.764634 39 H 8.148223 3.720507 5.959646 8.054318 6.653595 40 H 1.077890 5.364111 3.596063 2.279545 4.561006 41 H 1.078531 4.622403 2.412344 3.516817 5.313707 42 H 1.079690 4.877168 2.878029 3.119011 5.028504 21 22 23 24 25 21 H 0.000000 22 H 4.029323 0.000000 23 H 3.630341 1.741634 0.000000 24 H 2.803557 1.746623 1.764510 0.000000 25 H 4.480744 2.766462 4.006117 3.763532 0.000000 26 H 3.511897 3.134162 4.258658 3.311260 1.748474 27 H 4.002064 4.034567 4.867580 4.446338 1.747405 28 H 4.838664 3.339043 3.360298 4.336829 2.930688 29 H 4.331355 4.438099 4.191191 4.894081 3.603732 30 H 4.201649 3.803396 2.983507 4.179237 4.162269 31 H 4.126862 6.738080 7.136616 6.153891 5.292626 32 H 3.477078 5.179338 5.843212 4.822230 3.655964 33 H 2.920531 5.756662 6.088101 4.853465 4.985589 34 H 4.183845 7.824402 7.613544 6.901632 6.976115 35 H 3.160841 7.121565 6.607115 5.957711 6.906791 36 H 4.145355 7.714707 7.184361 6.860405 7.092736 37 H 4.398301 6.431523 6.140348 6.291251 5.224628 38 H 4.335432 5.621046 5.808558 5.762053 3.825187 39 H 4.884698 7.087862 7.140147 6.916321 5.398146 40 H 6.534636 7.780756 6.086966 7.116090 9.182709 41 H 6.750367 8.458592 6.894239 7.855988 9.367702 42 H 6.432889 8.547916 6.935690 7.618837 9.730642 26 27 28 29 30 26 H 0.000000 27 H 1.758293 0.000000 28 H 4.179412 3.507635 0.000000 29 H 4.372404 3.276454 1.749947 0.000000 30 H 4.897758 4.373194 1.748808 1.757394 0.000000 31 H 4.041940 3.751775 6.711366 5.741611 6.787238 32 H 2.309891 2.327468 5.488584 4.905461 5.834807 33 H 3.436475 3.860928 6.482977 5.782194 6.403747 34 H 5.900345 5.495800 7.437109 6.085236 6.883217 35 H 5.843756 5.732981 7.047616 5.830726 6.182563 36 H 6.348451 5.732330 6.841151 5.326159 5.988994 37 H 5.216079 3.938858 4.474475 2.772069 4.064720 38 H 3.909211 2.372794 3.863230 2.550212 4.134756 39 H 5.087176 3.761418 5.523687 4.020529 5.482367 40 H 9.277442 9.156652 7.127839 6.695029 5.405046 41 H 9.474356 9.060194 7.223456 6.412823 5.500198 42 H 9.555811 9.420762 7.972145 7.222768 6.231295 31 32 33 34 35 31 H 0.000000 32 H 1.747123 0.000000 33 H 1.748441 1.754553 0.000000 34 H 2.682883 3.986795 3.127130 0.000000 35 H 3.707182 4.448457 3.305527 1.748261 0.000000 36 H 3.964401 4.858450 4.255106 1.741641 1.758706 37 H 4.321936 4.400386 4.921419 3.939338 4.189826 38 H 3.674486 3.279344 4.365332 4.436108 4.892706 39 H 3.159731 3.650706 4.305490 3.319678 4.257753 40 H 9.971596 9.638766 9.241405 8.636095 7.196713 41 H 9.610704 9.509170 9.165444 8.024140 6.783451 42 H 9.549867 9.513343 8.867438 7.824783 6.345979 36 37 38 39 40 36 H 0.000000 37 H 3.071067 0.000000 38 H 4.203367 1.752019 0.000000 39 H 3.208121 1.749660 1.748734 0.000000 40 H 7.241140 7.284474 8.384565 8.869221 0.000000 41 H 6.440384 6.496274 7.854487 8.099071 1.759018 42 H 6.412345 7.147273 8.438151 8.581548 1.768841 41 42 41 H 0.000000 42 H 1.773076 0.000000 Interatomic angles: C1-C2-N3=121.6186 C2-N3-C4=119.3429 N3-C4-C5=121.3188 C2-C1-C6=120.9942 C1-C6-C7=124.1441 C6-C7-Si8=106.6189 C7-Si8-C9=109.8262 C7-Si8-C10=113.7175 C9-Si8-C10=106.2462 C7-Si8-C11=108.5712 C9-Si8-C11=109.2856 C10-Si8-C11=109.1155 C6-C7-Si12=117.6285 Si8-C7-Si12=111.7224 C7-Si12-C13=108.5836 C7-Si12-C14=110.702 C13-Si12-C14=104.9689 C7-Si12-C15=111.4756 C13-Si12-C15=112.115 C14-Si12-C15=108.8141 C2-N3-C16=119.9904 C4-N3-C16=120.6192 C2-C1-H17=117.9143 C6-C1-H17=121.0798 C1-C2-H18=121.6145 N3-C2-H18=116.7628 N3-C4-H19=116.8232 C5-C4-H19=121.8548 C4-C5-H20=118.3467 C6-C7-H21=107.0849 Si8-C7-H21=105.1444 Si12-C7-H21=107.8655 Si8-C9-H22=108.6341 Si8-C9-H23=113.5173 H22-C9-H23=106.4217 Si8-C9-H24=112.6941 H22-C9-H24=106.723 H23-C9-H24=108.4485 Si8-C10-H25=107.2426 Si8-C10-H26=112.2807 H25-C10-H26=106.9679 Si8-C10-H27=114.6637 H25-C10-H27=107.0492 H26-C10-H27=108.236 Si8-C11-H28=109.2103 Si8-C11-H29=112.6367 H28-C11-H29=107.1551 Si8-C11-H30=112.6264 H28-C11-H30=107.0025 H29-C11-H30=107.9176 Si12-C13-H31=108.5951 Si12-C13-H32=115.2684 H31-C13-H32=107.2292 Si12-C13-H33=110.6916 H31-C13-H33=106.8092 H32-C13-H33=107.875 Si12-C14-H34=108.5823 Si12-C14-H35=112.1466 H34-C14-H35=106.8966 Si12-C14-H36=114.4647 H34-C14-H36=106.4176 H35-C14-H36=107.923 Si12-C15-H37=112.7542 Si12-C15-H38=113.2253 H37-C15-H38=107.4074 Si12-C15-H39=109.0391 H37-C15-H39=106.987 H38-C15-H39=107.0984 N3-C16-H40=108.8118 N3-C16-H41=108.9405 H40-C16-H41=109.3156 N3-C16-H42=109.1259 H40-C16-H42=110.1347 H41-C16-H42=110.4795 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.507804 -1.140671 0.309824 2 6 0 -2.861157 -1.160750 0.486330 3 7 0 -3.646107 -0.174369 0.023833 4 6 0 -3.089872 0.852415 -0.644838 5 6 0 -1.744282 0.921561 -0.844095 6 6 0 -0.880014 -0.066945 -0.336677 7 6 0 0.602831 -0.012000 -0.651542 8 14 0 1.279744 1.675294 0.113220 9 6 0 0.801082 3.124541 -1.005379 10 6 0 3.151694 1.733725 0.277659 11 6 0 0.503251 1.917982 1.812544 12 14 0 1.689678 -1.525174 -0.123397 13 6 0 3.331477 -1.432397 -1.037682 14 6 0 0.899437 -3.152231 -0.698643 15 6 0 1.921087 -1.589426 1.745143 16 6 0 -5.128526 -0.251520 0.205038 17 1 0 -0.942994 -1.955549 0.695844 18 1 0 -3.348973 -1.968700 0.989164 19 1 0 -3.754708 1.601212 -1.018684 20 1 0 -1.357278 1.739793 -1.408254 21 1 0 0.697003 0.106922 -1.733185 22 1 0 1.483552 3.950663 -0.815339 23 1 0 -0.199798 3.503887 -0.818988 24 1 0 0.886922 2.884465 -2.063517 25 1 0 3.406677 2.693370 0.725478 26 1 0 3.651332 1.690804 -0.685964 27 1 0 3.574110 0.964177 0.913299 28 1 0 0.920438 2.811850 2.272575 29 1 0 0.702172 1.088666 2.485439 30 1 0 -0.573605 2.058452 1.764092 31 1 0 3.894947 -2.341125 -0.832514 32 1 0 3.962853 -0.596475 -0.769066 33 1 0 3.170969 -1.397670 -2.114229 34 1 0 1.691692 -3.870518 -0.899444 35 1 0 0.339718 -3.031764 -1.624067 36 1 0 0.242065 -3.616222 0.031808 37 1 0 0.978280 -1.662237 2.283781 38 1 0 2.455295 -0.730918 2.140108 39 1 0 2.502462 -2.473452 2.000748 40 1 0 -5.543514 0.737693 0.099724 41 1 0 -5.341334 -0.624181 1.194515 42 1 0 -5.542654 -0.909949 -0.543762 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5705558 0.3077810 0.2347731 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1427.8911213748 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.66426435 A.U. after 10 cycles Convg = 0.4108D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000787674 -0.011980903 -0.000713513 2 6 -0.000010020 -0.000036784 -0.000030690 3 7 0.000029296 0.000168456 -0.000025256 4 6 -0.000026894 -0.000031920 0.000025774 5 6 -0.000016455 -0.000103630 -0.000015337 6 6 0.001768306 0.023126390 0.001401428 7 6 -0.001422261 -0.019114278 -0.001044322 8 14 0.000006070 -0.000035045 -0.000085363 9 6 -0.000026846 0.000037277 -0.000022868 10 6 -0.000039647 0.000047860 -0.000002336 11 6 0.000023575 0.000022680 0.000066610 12 14 0.000534773 0.008054646 0.000454486 13 6 0.000042458 0.000013761 0.000021069 14 6 -0.000032067 -0.000049596 0.000041124 15 6 0.000019267 -0.000027896 -0.000073702 16 6 -0.000007371 -0.000088514 -0.000003173 17 1 -0.000027570 0.000021338 -0.000043802 18 1 -0.000003600 0.000009154 0.000012647 19 1 -0.000002174 0.000013677 0.000003472 20 1 -0.000005704 -0.000027741 0.000019036 21 1 0.000017166 -0.000008453 -0.000012408 22 1 -0.000001144 0.000001967 -0.000012383 23 1 -0.000010696 0.000019158 0.000026312 24 1 -0.000006383 -0.000008857 0.000014104 25 1 0.000003364 -0.000005702 0.000010402 26 1 0.000005592 0.000008506 0.000006631 27 1 0.000031978 -0.000004127 -0.000011999 28 1 -0.000001127 0.000007428 0.000007158 29 1 -0.000042711 -0.000003947 -0.000009007 30 1 -0.000002242 -0.000020049 -0.000016745 31 1 0.000000586 -0.000014094 -0.000003770 32 1 -0.000000395 -0.000046088 -0.000022275 33 1 0.000001061 0.000012934 0.000009074 34 1 0.000002500 -0.000011586 0.000001662 35 1 0.000015898 -0.000001113 0.000005234 36 1 -0.000005793 0.000027349 -0.000002668 37 1 -0.000000110 -0.000017369 0.000013719 38 1 -0.000020454 0.000030592 -0.000008251 39 1 -0.000015031 0.000010206 0.000022919 40 1 0.000026406 0.000031717 0.000024847 41 1 -0.000031198 0.000001357 -0.000002811 42 1 0.000017268 -0.000028761 -0.000025030 ------------------------------------------------------------------- Cartesian Forces: Max 0.023126390 RMS 0.002979484 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000017( 1) 3 N 2 -0.000014( 2) 1 0.000050( 42) 4 C 3 -0.000063( 3) 2 -0.000009( 43) 1 -0.000671( 82) 0 5 C 4 -0.000004( 4) 3 -0.000033( 44) 2 -0.000284( 83) 0 6 C 1 0.000045( 5) 2 0.000164( 45) 3 -0.000533( 84) 0 7 C 6 -0.000077( 6) 1 -0.000330( 46) 2 -0.000242( 85) 0 8 Si 7 -0.000076( 7) 6 0.000145( 47) 1 -0.000082( 86) 0 9 C 8 -0.000035( 8) 7 -0.000226( 48) 6 -0.000026( 87) 0 10 C 8 -0.000012( 9) 7 -0.000083( 49) 6 0.000141( 88) 0 11 C 8 0.000027( 10) 7 -0.000137( 50) 6 -0.000032( 89) 0 12 Si 7 0.000000( 11) 6 0.000243( 51) 1 0.026053( 90) 0 13 C 12 -0.000005( 12) 7 -0.000149( 52) 6 0.000141( 91) 0 14 C 12 0.000003( 13) 7 -0.000051( 53) 6 -0.000134( 92) 0 15 C 12 0.000012( 14) 7 0.000142( 54) 6 -0.000163( 93) 0 16 C 3 -0.000008( 15) 2 -0.000032( 55) 1 0.000154( 94) 0 17 H 1 0.000045( 16) 2 0.000052( 56) 3 0.000038( 95) 0 18 H 2 0.000010( 17) 1 0.000018( 57) 6 -0.000016( 96) 0 19 H 4 0.000000( 18) 3 -0.000008( 58) 2 -0.000025( 97) 0 20 H 5 -0.000015( 19) 4 -0.000028( 59) 3 0.000049( 98) 0 21 H 7 0.000006( 20) 6 0.000024( 60) 1 0.000037( 99) 0 22 H 9 0.000006( 21) 8 -0.000010( 61) 7 0.000020( 100) 0 23 H 9 0.000017( 22) 8 -0.000022( 62) 7 -0.000052( 101) 0 24 H 9 -0.000013( 23) 8 -0.000001( 63) 7 0.000023( 102) 0 25 H 10 0.000004( 24) 8 -0.000023( 64) 7 0.000005( 103) 0 26 H 10 0.000005( 25) 8 -0.000023( 65) 7 0.000003( 104) 0 27 H 10 -0.000025( 26) 8 0.000046( 66) 7 -0.000012( 105) 0 28 H 11 -0.000009( 27) 8 0.000002( 67) 7 0.000010( 106) 0 29 H 11 0.000043( 28) 8 -0.000013( 68) 7 0.000003( 107) 0 30 H 11 -0.000018( 29) 8 0.000033( 69) 7 -0.000017( 108) 0 31 H 13 -0.000001( 30) 12 0.000000( 70) 7 -0.000028( 109) 0 32 H 13 0.000042( 31) 12 -0.000026( 71) 7 0.000047( 110) 0 33 H 13 0.000012( 32) 12 -0.000019( 72) 7 -0.000011( 111) 0 34 H 14 -0.000007( 33) 12 -0.000015( 73) 7 0.000012( 112) 0 35 H 14 0.000010( 34) 12 -0.000026( 74) 7 -0.000010( 113) 0 36 H 14 -0.000007( 35) 12 0.000056( 75) 7 -0.000003( 114) 0 37 H 15 0.000018( 36) 12 0.000018( 76) 7 -0.000018( 115) 0 38 H 15 -0.000029( 37) 12 -0.000009( 77) 7 -0.000044( 116) 0 39 H 15 0.000003( 38) 12 -0.000004( 78) 7 -0.000056( 117) 0 40 H 16 0.000022( 39) 3 0.000038( 79) 2 0.000074( 118) 0 41 H 16 0.000021( 40) 3 -0.000019( 80) 2 -0.000041( 119) 0 42 H 16 -0.000037( 41) 3 -0.000030( 81) 2 -0.000022( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.026053160 RMS 0.002380785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 22 out of a maximum of 130 on scan point 20 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 12 14 15 13 16 17 18 19 20 21 22 Trust test= 1.10D+00 RLast= 6.74D-02 DXMaxT set to 7.07D-02 Maximum step size ( 0.071) exceeded in linear search. -- Step size scaled by 0.527 Quartic linear search produced a step of 1.05374. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57941 -0.00002 -0.00035 0.00000 -0.00035 2.57905 r2 2.53744 -0.00001 0.00043 0.00000 0.00043 2.53788 r3 2.54293 -0.00006 -0.00044 0.00000 -0.00044 2.54249 r4 2.57384 0.00000 0.00032 0.00000 0.00032 2.57417 r5 2.64897 0.00004 0.00043 0.00000 0.00043 2.64940 r6 2.86653 -0.00008 -0.00024 0.00000 -0.00024 2.86628 r7 3.72714 -0.00008 -0.00018 0.00000 -0.00018 3.72696 r8 3.57588 -0.00003 -0.00003 0.00000 -0.00003 3.57585 r9 3.55281 -0.00001 -0.00011 0.00000 -0.00011 3.55270 r10 3.56029 0.00003 0.00002 0.00000 0.00002 3.56030 r11 3.65938 0.00000 0.00017 0.00000 0.00017 3.65955 r12 3.55551 0.00000 0.00008 0.00000 0.00008 3.55560 r13 3.58685 0.00000 0.00015 0.00000 0.00015 3.58700 r14 3.56008 0.00001 -0.00007 0.00000 -0.00007 3.56000 r15 2.82598 -0.00001 0.00000 0.00000 0.00000 2.82598 r16 2.01063 0.00004 0.00005 0.00000 0.00005 2.01067 r17 2.02085 0.00001 0.00010 0.00000 0.00010 2.02095 r18 2.01985 0.00000 -0.00009 0.00000 -0.00009 2.01976 r19 2.01551 -0.00001 -0.00003 0.00000 -0.00003 2.01548 r20 2.06401 0.00001 0.00001 0.00000 0.00001 2.06402 r21 2.05656 0.00001 0.00000 0.00000 0.00000 2.05656 r22 2.05312 0.00002 0.00000 0.00000 0.00000 2.05312 r23 2.05682 -0.00001 0.00000 0.00000 0.00000 2.05682 r24 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 r25 2.05281 0.00000 0.00002 0.00000 0.00002 2.05283 r26 2.04813 -0.00003 -0.00002 0.00000 -0.00002 2.04812 r27 2.05683 -0.00001 0.00000 0.00000 0.00000 2.05683 r28 2.05288 0.00004 -0.00001 0.00000 -0.00001 2.05287 r29 2.05424 -0.00002 0.00001 0.00000 0.00001 2.05426 r30 2.05744 0.00000 -0.00004 0.00000 -0.00004 2.05740 r31 2.04366 0.00004 0.00010 0.00000 0.00010 2.04376 r32 2.05791 0.00001 0.00000 0.00000 0.00000 2.05791 r33 2.05618 -0.00001 -0.00004 0.00000 -0.00004 2.05614 r34 2.05642 0.00001 -0.00001 0.00000 -0.00001 2.05641 r35 2.05362 -0.00001 0.00005 0.00000 0.00005 2.05367 r36 2.05652 0.00002 0.00001 0.00000 0.00001 2.05653 r37 2.05139 -0.00003 -0.00001 0.00000 -0.00001 2.05137 r38 2.05697 0.00000 0.00002 0.00000 0.00002 2.05699 r39 2.03692 0.00002 -0.00013 0.00000 -0.00013 2.03679 r40 2.03813 0.00002 0.00016 0.00000 0.00016 2.03829 r41 2.04032 -0.00004 -0.00003 0.00000 -0.00003 2.04029 a1 2.12264 0.00005 -0.00004 0.00000 -0.00004 2.12260 a2 2.08293 -0.00001 0.00001 0.00000 0.00001 2.08293 a3 2.11741 -0.00003 0.00003 0.00000 0.00003 2.11744 a4 2.11175 0.00016 -0.00002 0.00000 -0.00002 2.11173 a5 2.16672 -0.00033 -0.00041 0.00000 -0.00041 2.16631 a6 1.86085 0.00014 0.00009 0.00000 0.00009 1.86094 a7 1.91683 -0.00023 0.00010 0.00000 0.00010 1.91693 a8 1.98474 -0.00008 -0.00037 0.00000 -0.00037 1.98438 a9 1.89492 -0.00014 -0.00013 0.00000 -0.00013 1.89479 a10 2.05301 0.00024 0.00050 0.00000 0.00050 2.05350 a11 1.89514 -0.00015 -0.00044 0.00000 -0.00044 1.89470 a12 1.93211 -0.00005 -0.00025 0.00000 -0.00025 1.93187 a13 1.94562 0.00014 0.00048 0.00000 0.00048 1.94609 a14 2.09423 -0.00003 -0.00160 0.00000 -0.00160 2.09262 a15 2.05799 0.00005 0.00018 0.00000 0.00018 2.05817 a16 2.12257 0.00002 0.00031 0.00000 0.00031 2.12288 a17 2.03895 -0.00001 0.00024 0.00000 0.00024 2.03919 a18 2.06554 -0.00003 -0.00009 0.00000 -0.00009 2.06545 a19 1.86898 0.00002 0.00010 0.00000 0.00010 1.86908 a20 1.89602 -0.00001 0.00002 0.00000 0.00002 1.89604 a21 1.98125 -0.00002 -0.00024 0.00000 -0.00024 1.98101 a22 1.96688 0.00000 0.00011 0.00000 0.00011 1.96699 a23 1.87174 -0.00002 0.00006 0.00000 0.00006 1.87179 a24 1.95967 -0.00002 0.00001 0.00000 0.00001 1.95968 a25 2.00126 0.00005 -0.00012 0.00000 -0.00012 2.00114 a26 1.90608 0.00000 0.00012 0.00000 0.00012 1.90620 a27 1.96588 -0.00001 0.00015 0.00000 0.00015 1.96603 a28 1.96570 0.00003 -0.00023 0.00000 -0.00023 1.96547 a29 1.89534 0.00000 -0.00010 0.00000 -0.00010 1.89524 a30 2.01181 -0.00003 -0.00066 0.00000 -0.00066 2.01115 a31 1.93193 -0.00002 0.00078 0.00000 0.00078 1.93271 a32 1.89512 -0.00001 0.00017 0.00000 0.00017 1.89528 a33 1.95733 -0.00003 0.00030 0.00000 0.00030 1.95763 a34 1.99779 0.00006 -0.00046 0.00000 -0.00046 1.99732 a35 1.96793 0.00002 0.00000 0.00000 0.00000 1.96794 a36 1.97615 -0.00001 0.00002 0.00000 0.00002 1.97618 a37 1.90309 0.00000 -0.00016 0.00000 -0.00016 1.90293 a38 1.89912 0.00004 -0.00013 0.00000 -0.00013 1.89899 a39 1.90137 -0.00002 0.00021 0.00000 0.00021 1.90158 a40 1.90461 -0.00003 -0.00007 0.00000 -0.00007 1.90454 d1 0.01450 -0.00067 -0.00002 0.00000 -0.00002 0.01448 d2 -0.01782 -0.00028 -0.00003 0.00000 -0.00003 -0.01785 d3 0.02724 -0.00053 0.00014 0.00000 0.00014 0.02738 d4 3.21441 -0.00024 0.00003 0.00000 0.00003 3.21444 d6 4.92911 -0.00003 0.00280 0.00000 0.00280 4.93192 d7 2.85398 0.00014 0.00280 0.00000 0.00280 2.85678 d8 0.73054 -0.00003 0.00240 0.00000 0.00240 0.73294 d10 2.86508 0.00014 -0.00075 0.00000 -0.00075 2.86432 d11 0.86263 -0.00013 -0.00132 0.00000 -0.00132 0.86131 d12 5.02915 -0.00016 -0.00129 0.00000 -0.00129 5.02786 d13 3.11262 0.00015 0.00133 0.00000 0.00133 3.11396 d14 3.14736 0.00004 0.00025 0.00000 0.00025 3.14761 d15 3.15555 -0.00002 -0.00002 0.00000 -0.00002 3.15553 d16 3.11260 -0.00002 -0.00008 0.00000 -0.00008 3.11252 d17 3.10692 0.00005 -0.00030 0.00000 -0.00030 3.10662 d18 8.40450 0.00004 -0.00021 0.00000 -0.00021 8.40429 d19 3.53307 0.00002 -0.00064 0.00000 -0.00064 3.53243 d20 1.47059 -0.00005 -0.00051 0.00000 -0.00051 1.47008 d21 5.59334 0.00002 -0.00057 0.00000 -0.00057 5.59277 d22 3.16152 0.00001 -0.00287 0.00000 -0.00287 3.15865 d23 1.11566 0.00000 -0.00304 0.00000 -0.00304 1.11262 d24 5.23334 -0.00001 -0.00296 0.00000 -0.00296 5.23038 d25 3.07580 0.00001 0.00020 0.00000 0.00020 3.07600 d26 1.00010 0.00000 0.00001 0.00000 0.00001 1.00010 d27 5.14806 -0.00002 0.00007 0.00000 0.00007 5.14813 d28 3.25651 -0.00003 0.01147 0.00000 0.01147 3.26798 d29 1.15705 0.00005 0.01212 0.00000 0.01212 1.16917 d30 5.29769 -0.00001 0.01192 0.00000 0.01192 5.30961 d31 2.60383 0.00001 -0.00378 0.00000 -0.00378 2.60005 d32 0.54614 -0.00001 -0.00407 0.00000 -0.00407 0.54207 d33 4.67592 0.00000 -0.00404 0.00000 -0.00404 4.67188 d34 1.03166 -0.00002 -0.00167 0.00000 -0.00167 1.02999 d35 -1.10128 -0.00004 -0.00186 0.00000 -0.00186 -1.10314 d36 3.10298 -0.00006 -0.00175 0.00000 -0.00175 3.10123 d37 -3.48603 0.00007 0.03923 0.00000 0.03923 -3.44680 d38 0.71846 -0.00004 0.03893 0.00000 0.03893 0.75739 d39 -1.38812 -0.00002 0.03807 0.00000 0.03807 -1.35006 d5 10.36181 -0.00008 -0.00003 0.00000 -0.00003 10.36178 d9 6.28319 0.02605 0.00000 0.00000 0.00000 6.28319 Item Value Threshold Converged? Maximum Force 0.000671 0.002500 YES RMS Force 0.000109 0.001667 YES Maximum Displacement 0.039231 0.010000 NO RMS Displacement 0.006482 0.006667 YES Predicted change in Energy=-1.847458D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.364776( 1) 3 3 N 2 1.342986( 2) 1 121.616( 42) 4 4 C 3 1.345430( 3) 2 119.343( 43) 1 0.830( 82) 0 5 5 C 4 1.362191( 4) 3 121.321( 44) 2 -1.023( 83) 0 6 6 C 1 1.402000( 5) 2 120.993( 45) 3 1.569( 84) 0 7 7 C 6 1.516771( 6) 1 124.121( 46) 2 184.174( 85) 0 8 8 Si 7 1.972223( 7) 6 106.624( 47) 1 593.686( 86) 0 9 9 C 8 1.892258( 8) 7 109.832( 48) 6 282.578( 87) 0 10 10 C 8 1.880009( 9) 7 113.697( 49) 6 163.682( 88) 0 11 11 C 8 1.884031( 10) 7 108.564( 50) 6 41.994( 89) 0 12 12 Si 7 1.936550( 11) 6 117.657( 51) 1 360.000( 90) 0 13 13 C 12 1.881541( 12) 7 108.558( 52) 6 164.114( 91) 0 14 14 C 12 1.898157( 13) 7 110.688( 53) 6 49.349( 92) 0 15 15 C 12 1.883872( 14) 7 111.503( 54) 6 288.075( 93) 0 16 16 C 3 1.495444( 15) 2 119.899( 55) 1 178.417( 94) 0 17 17 H 1 1.064003( 16) 2 117.925( 56) 3 180.345( 95) 0 18 18 H 2 1.069439( 17) 1 121.632( 57) 6 180.799( 96) 0 19 19 H 4 1.068813( 18) 3 116.837( 58) 2 178.334( 97) 0 20 20 H 5 1.066545( 19) 4 118.342( 59) 3 177.996( 98) 0 21 21 H 7 1.092233( 20) 6 107.090( 60) 1 481.530( 99) 0 22 22 H 9 1.088284( 21) 8 108.635( 61) 7 202.393(100) 0 23 23 H 9 1.086463( 22) 8 113.503( 62) 7 84.229(101) 0 24 24 H 9 1.088420( 23) 8 112.700( 63) 7 320.442(102) 0 25 25 H 10 1.089254( 24) 8 107.246( 64) 7 180.977(103) 0 26 26 H 10 1.086311( 25) 8 112.281( 65) 7 63.749(104) 0 27 27 H 10 1.083816( 26) 8 114.657( 66) 7 299.679(105) 0 28 28 H 11 1.088428( 27) 8 109.217( 67) 7 176.242(106) 0 29 29 H 11 1.086330( 28) 8 112.645( 68) 7 57.302(107) 0 30 30 H 11 1.087065( 29) 8 112.613( 69) 7 294.966(108) 0 31 31 H 13 1.088730( 30) 12 108.589( 70) 7 187.242(109) 0 32 32 H 13 1.081512( 31) 12 115.231( 71) 7 66.988(110) 0 33 33 H 13 1.089001( 32) 12 110.736( 72) 7 304.218(111) 0 34 34 H 14 1.088063( 33) 12 108.592( 73) 7 148.972(112) 0 35 35 H 14 1.088206( 34) 12 112.164( 74) 7 31.058(113) 0 36 36 H 14 1.086754( 35) 12 114.438( 75) 7 267.679(114) 0 37 37 H 15 1.088270( 36) 12 112.754( 76) 7 59.014(115) 0 38 38 H 15 1.085539( 37) 12 113.227( 77) 7 -63.205(116) 0 39 39 H 15 1.088512( 38) 12 109.030( 78) 7 177.687(117) 0 40 40 H 16 1.077824( 39) 3 108.804( 79) 2 -197.487(118) 0 41 41 H 16 1.078616( 40) 3 108.952( 80) 2 43.395(119) 0 42 42 H 16 1.079673( 41) 3 109.122( 81) 2 -77.352(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.364776 3 7 0 1.143657 0.000000 2.068807 4 6 0 2.319873 0.016980 1.415806 5 6 0 2.374255 0.013400 0.054706 6 6 0 1.201387 -0.032901 -0.721935 7 6 0 1.288330 0.056138 -2.233593 8 14 0 2.337008 -1.503575 -2.831284 9 6 0 4.177997 -1.197234 -2.518949 10 6 0 2.168460 -1.868521 -4.667812 11 6 0 1.782168 -3.011847 -1.848003 12 14 0 -0.369001 0.225755 -3.220865 13 6 0 0.030571 0.799436 -4.967699 14 6 0 -1.449319 1.602724 -2.486109 15 6 0 -1.346974 -1.384348 -3.210256 16 6 0 1.099089 0.035822 3.563157 17 1 0 -0.940099 0.005659 -0.498282 18 1 0 -0.910473 0.012237 1.925657 19 1 0 3.204272 0.044028 2.015362 20 1 0 3.331189 0.060248 -0.413908 21 1 0 1.908274 0.924054 -2.468886 22 1 0 4.754738 -1.838398 -3.182756 23 1 0 4.492215 -1.440206 -1.507696 24 1 0 4.476085 -0.173112 -2.735691 25 1 0 2.770591 -2.751501 -4.878192 26 1 0 2.558543 -1.064221 -5.285072 27 1 0 1.158504 -2.087470 -4.994473 28 1 0 2.306770 -3.891878 -2.215445 29 1 0 0.718365 -3.208019 -1.947771 30 1 0 2.008521 -2.926324 -0.788210 31 1 0 -0.903034 1.018926 -5.483003 32 1 0 0.571409 0.086250 -5.574766 33 1 0 0.604469 1.724730 -4.947857 34 1 0 -2.035844 2.048138 -3.287031 35 1 0 -0.854367 2.401577 -2.047864 36 1 0 -2.159880 1.264975 -1.736400 37 1 0 -1.598373 -1.717519 -2.205206 38 1 0 -0.830998 -2.201899 -3.703993 39 1 0 -2.286128 -1.232667 -3.739255 40 1 0 2.056902 -0.275729 3.946868 41 1 0 0.337636 -0.646175 3.907368 42 1 0 0.879735 1.042339 3.886425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364776 0.000000 3 N 2.363877 1.342986 0.000000 4 C 2.717831 2.320496 1.345430 0.000000 5 C 2.374923 2.711743 2.360329 1.362191 0.000000 6 C 1.402000 2.408066 2.791533 2.413180 1.407456 7 C 2.579124 3.822460 4.305197 3.792588 2.533252 8 Si 3.967179 5.032818 5.262671 4.511114 3.260604 9 C 5.023359 5.828581 5.629218 4.517659 3.367911 10 C 5.475588 6.677253 7.065665 6.370907 5.087844 11 C 3.957583 4.750715 4.981999 4.485016 3.622567 12 Si 3.249785 4.606000 5.506336 5.363986 4.277840 13 C 5.031706 6.382811 7.168715 6.826586 5.597791 14 C 3.293932 4.415718 5.480831 5.652108 4.858128 15 C 3.746532 4.966053 5.999014 6.067119 5.144047 16 C 3.728990 2.458080 1.495444 2.470179 3.733066 17 H 1.064003 2.086817 3.306360 3.780380 3.360178 18 H 2.130086 1.069439 2.059149 3.270337 3.780198 19 H 3.785628 3.269948 2.061778 1.068813 2.129329 20 H 3.357346 3.776793 3.309501 2.091049 1.066545 21 H 3.254349 4.380908 4.693524 4.010365 2.723039 22 H 6.009757 6.831346 6.633139 5.524289 4.424593 23 H 4.952508 5.523159 5.106702 3.922923 3.006631 24 H 5.248744 6.072820 5.849636 4.681913 3.498399 25 H 6.248495 7.363531 7.647121 6.890722 5.668795 26 H 5.967470 7.204109 7.563994 6.791739 5.450546 27 H 5.535740 6.792622 7.365302 6.846106 5.602313 28 H 5.037469 5.769392 5.903758 5.335290 4.517669 29 H 3.821158 4.666948 5.158019 4.927382 4.138771 30 H 3.635767 4.151250 4.180180 3.690212 3.079975 31 H 5.649513 6.981816 7.890309 7.680142 6.512904 32 H 5.604638 6.963562 7.665449 7.206249 5.911558 33 H 5.274596 6.571865 7.245619 6.808467 5.575520 34 H 4.375397 5.475293 6.556607 6.724176 5.895450 35 H 3.269750 4.259534 5.167848 5.268692 4.533011 36 H 3.046363 3.985290 5.195490 5.618014 5.033178 37 H 3.219876 4.271936 5.360577 5.610068 4.887234 38 H 4.388449 5.588501 6.486358 6.408101 5.413780 39 H 4.552788 5.726865 6.856856 7.025063 6.137263 40 H 4.459220 3.312713 2.106456 2.561466 3.915768 41 H 3.974804 2.645054 2.108914 3.252217 4.407478 42 H 4.118823 2.866900 2.111838 3.037979 4.239619 6 7 8 9 10 6 C 0.000000 7 C 1.516771 0.000000 8 Si 2.811026 1.972223 0.000000 9 C 3.666761 3.162680 1.892258 0.000000 10 C 4.458102 3.225580 1.880009 3.017694 0.000000 11 C 3.237199 3.131307 1.884031 3.079446 3.067204 12 Si 2.962714 1.936550 3.234941 4.815888 3.594211 13 C 4.482199 3.099966 3.897151 5.213848 3.431981 14 C 3.579640 3.154428 4.909635 6.285502 5.467879 15 C 3.809500 3.158116 3.705341 5.571195 3.836296 16 C 4.286864 5.799873 6.692612 6.927635 8.515805 17 H 2.153479 2.824845 4.296523 5.632491 5.528171 18 H 3.386996 4.704894 5.955863 6.863664 7.516044 19 H 3.392678 4.660965 5.161124 4.800922 7.028198 20 H 2.153976 2.735789 3.045922 2.594136 4.813293 21 H 2.113596 1.092233 2.491692 3.107090 3.563909 22 H 4.684203 4.062777 2.465980 1.088284 2.982471 23 H 3.664352 3.609826 2.529983 1.086463 3.945836 24 H 3.846884 3.235188 2.520897 1.088420 3.454366 25 H 5.208421 4.132050 2.436216 3.156353 1.089254 26 H 4.871110 3.490010 2.502636 3.208077 1.086311 27 H 4.741062 3.497766 2.531639 4.004757 1.083816 28 H 4.283007 4.077300 2.466609 3.294649 3.182328 29 H 3.437639 3.325850 2.511121 4.042098 3.360901 30 H 3.004622 3.391590 2.511228 3.269837 4.024406 31 H 5.310621 4.035803 4.887996 6.286005 4.293712 32 H 4.895001 3.417356 3.629267 4.898247 2.682213 33 H 4.615625 3.258696 4.231256 5.216088 3.928861 34 H 4.624943 4.015959 5.651920 7.052248 5.909563 35 H 3.451217 3.182253 5.103806 6.204680 5.851098 36 H 3.743226 3.687634 5.393111 6.844235 6.094793 37 H 3.588411 3.388174 3.990611 5.808235 4.502917 38 H 4.210441 3.428172 3.359396 5.244399 3.168097 39 H 4.765126 4.087150 4.719236 6.578398 4.594549 40 H 4.752746 6.236901 6.894158 6.866951 8.761401 41 H 4.748960 6.253676 7.081105 7.506637 8.853235 42 H 4.743056 6.212419 7.330275 7.544736 9.127370 11 12 13 14 15 11 C 0.000000 12 Si 4.122420 0.000000 13 C 5.227473 1.881541 0.000000 14 C 5.669564 1.898157 2.998940 0.000000 15 C 3.781007 1.883872 3.123323 3.075299 0.000000 16 C 6.247843 6.943653 8.631358 6.748568 7.340247 17 H 4.282269 2.790530 4.641980 2.600265 3.074487 18 H 5.534972 5.179332 7.001686 4.720559 5.340280 19 H 5.127021 6.341875 7.707540 6.659481 7.075393 20 H 3.727447 4.647344 5.672521 5.433830 5.638406 21 H 3.986567 2.497815 3.128157 3.425540 4.058939 22 H 3.463339 5.524027 5.697538 7.128602 6.118643 23 H 3.151225 5.416807 6.074033 6.746743 6.082594 24 H 4.012929 4.885627 5.068561 6.190824 5.966600 25 H 3.197938 4.633338 4.486075 6.518357 4.648167 26 H 4.026096 3.807296 3.156673 5.568640 4.434005 27 H 3.338218 3.290891 3.099544 5.168188 3.155190 28 H 1.088428 5.012536 5.896135 6.661240 4.541718 29 H 1.086330 3.820201 5.064852 5.303953 3.030721 30 H 1.087065 4.637459 5.938156 5.945737 4.416259 31 H 6.055631 2.455927 1.088730 3.101713 3.337392 32 H 4.995289 2.538638 1.081512 3.990343 3.381384 33 H 5.781975 2.485371 1.089001 3.208292 4.061250 34 H 6.500112 2.470591 2.941764 1.088063 3.501770 35 H 6.024651 2.519070 3.446072 1.088206 3.990870 36 H 5.817509 2.547718 3.931425 1.086754 3.138787 37 H 3.637435 2.513809 4.076750 3.335437 1.088270 38 H 3.305957 2.518007 3.368570 4.042366 1.085539 39 H 4.826318 2.463960 3.317471 3.210930 1.088512 40 H 6.414231 7.583726 9.204972 7.563423 8.002489 41 H 6.388065 7.216045 8.997272 7.009087 7.351420 42 H 7.080570 7.262212 8.898067 6.807915 7.823677 16 17 18 19 20 16 C 0.000000 17 H 4.544720 0.000000 18 H 2.592354 2.424129 0.000000 19 H 2.612955 4.847235 4.115846 0.000000 20 H 4.560692 4.272470 4.844334 2.432637 0.000000 21 H 6.150551 3.583289 5.299883 4.750004 2.644576 22 H 7.898343 6.560344 7.849545 5.741769 3.646624 23 H 6.277381 5.711346 6.564034 4.034066 2.189912 24 H 7.150052 5.862850 7.125836 4.923125 2.599215 25 H 9.045411 6.368262 8.214673 7.451453 5.305660 26 H 9.035002 6.024824 8.073875 7.412255 5.058621 27 H 8.817308 5.385263 7.521811 7.606986 5.505890 28 H 7.090667 5.355520 6.537698 5.847785 4.462540 29 H 6.406074 3.896055 5.294017 5.697541 4.456586 30 H 5.341888 4.168326 4.951843 4.255917 3.287729 31 H 9.317081 5.086799 7.476745 8.604991 6.674087 32 H 9.153285 5.297343 7.645770 8.033916 5.852480 33 H 8.691054 5.013942 7.243817 7.620378 5.546368 34 H 7.797582 3.626224 5.708193 7.719498 6.404029 35 H 6.395025 2.854642 4.636913 6.208091 5.066608 36 H 6.341687 2.146318 4.067067 6.658871 5.775136 37 H 6.604886 2.513217 4.530926 6.631866 5.538031 38 H 7.845005 3.893815 6.049932 7.351097 5.767649 39 H 8.148250 3.721445 5.960994 8.055437 6.654609 40 H 1.077824 5.368478 3.601879 2.269233 4.555553 41 H 1.078616 4.633276 2.432788 3.503380 5.304132 42 H 1.079673 4.859234 2.847905 3.146581 5.046483 21 22 23 24 25 21 H 0.000000 22 H 4.030274 0.000000 23 H 3.631853 1.741637 0.000000 24 H 2.805104 1.746624 1.764584 0.000000 25 H 4.478621 2.764976 4.005461 3.761265 0.000000 26 H 3.508132 3.137252 4.260166 3.312158 1.748550 27 H 4.001252 4.034508 4.867257 4.446708 1.747365 28 H 4.839032 3.338415 3.359728 4.336566 2.933566 29 H 4.331452 4.437720 4.190558 4.894072 3.606579 30 H 4.202396 3.802517 2.982439 4.178723 4.164044 31 H 4.122785 6.742835 7.138565 6.156591 5.298815 32 H 3.483621 5.189048 5.851824 4.834679 3.657110 33 H 2.913124 5.747712 6.079975 4.846122 4.973287 34 H 4.181984 7.824834 7.612498 6.902401 6.976399 35 H 3.161095 7.122319 6.605832 5.959518 6.906901 36 H 4.147607 7.715881 7.184753 6.863142 7.093130 37 H 4.398183 6.429015 6.136667 6.290124 5.225115 38 H 4.335976 5.621767 5.808657 5.763569 3.827826 39 H 4.884496 7.088751 7.139248 6.917899 5.401337 40 H 6.528665 7.781504 6.085970 7.107712 9.193502 41 H 6.751973 8.438130 6.871239 7.840968 9.356160 42 H 6.439088 8.560819 6.950510 7.633051 9.735865 26 27 28 29 30 26 H 0.000000 27 H 1.758293 0.000000 28 H 4.181105 3.506765 0.000000 29 H 4.372608 3.275935 1.749955 0.000000 30 H 4.898134 4.372511 1.748784 1.757395 0.000000 31 H 4.044898 3.760092 6.715339 5.744029 6.788463 32 H 2.314349 2.325184 5.488353 4.901929 5.835410 33 H 3.422042 3.852531 6.473808 5.774557 6.395806 34 H 5.898079 5.497496 7.435750 6.083294 6.880862 35 H 5.842879 5.734605 7.044746 5.826755 6.178138 36 H 6.346791 5.732853 6.839122 5.323218 5.986787 37 H 5.214627 3.939194 4.469685 2.766792 4.059406 38 H 3.909362 2.374142 3.862304 2.548945 4.133939 39 H 5.088100 3.764538 5.521604 4.017264 5.479156 40 H 9.279121 9.167175 7.149340 6.718391 5.426690 41 H 9.466158 9.055050 7.204229 6.402394 5.480820 42 H 9.558888 9.420391 7.975948 7.220071 6.235115 31 32 33 34 35 31 H 0.000000 32 H 1.747080 0.000000 33 H 1.748459 1.754629 0.000000 34 H 2.676719 3.985034 3.135950 0.000000 35 H 3.703278 4.453382 3.316064 1.748239 0.000000 36 H 3.959449 4.856171 4.262213 1.741605 1.758760 37 H 4.326151 4.394938 4.921761 3.942321 4.188706 38 H 3.680187 3.271416 4.361901 4.437152 4.892372 39 H 3.165956 3.643373 4.308418 3.321269 4.256580 40 H 9.967940 9.643611 9.231876 8.630192 7.181941 41 H 9.617218 9.513252 9.171009 8.040653 6.795179 42 H 9.537557 9.514373 8.864872 7.808373 6.330120 36 37 38 39 40 36 H 0.000000 37 H 3.070886 0.000000 38 H 4.201972 1.752099 0.000000 39 H 3.203996 1.749684 1.748730 0.000000 40 H 7.242552 7.299850 8.401534 8.879985 0.000000 41 H 6.460820 6.500728 7.856131 8.105489 1.759166 42 H 6.395700 7.132026 8.430073 8.564423 1.768242 41 42 41 H 0.000000 42 H 1.773525 0.000000 Interatomic angles: C1-C2-N3=121.6163 C2-N3-C4=119.3434 N3-C4-C5=121.3207 C2-C1-C6=120.9929 C1-C6-C7=124.1207 C6-C7-Si8=106.6238 C7-Si8-C9=109.8321 C7-Si8-C10=113.6965 C9-Si8-C10=106.2538 C7-Si8-C11=108.5635 C9-Si8-C11=109.2673 C10-Si8-C11=109.149 C6-C7-Si12=117.657 Si8-C7-Si12=111.7048 C7-Si12-C13=108.5584 C7-Si12-C14=110.6878 C13-Si12-C14=105.0143 C7-Si12-C15=111.503 C13-Si12-C15=112.0901 C14-Si12-C15=108.8061 C2-N3-C16=119.8985 C4-N3-C16=120.7134 C2-C1-H17=117.9246 C6-C1-H17=121.0709 C1-C2-H18=121.6321 N3-C2-H18=116.7474 N3-C4-H19=116.8368 C5-C4-H19=121.8393 C4-C5-H20=118.3417 C6-C7-H21=107.0904 Si8-C7-H21=105.1492 Si12-C7-H21=107.8383 Si8-C9-H22=108.635 Si8-C9-H23=113.5034 H22-C9-H23=106.4219 Si8-C9-H24=112.7003 H22-C9-H24=106.723 H23-C9-H24=108.4554 Si8-C10-H25=107.2459 Si8-C10-H26=112.2814 H25-C10-H26=106.9739 Si8-C10-H27=114.6571 H25-C10-H27=107.0465 H26-C10-H27=108.236 Si8-C11-H28=109.2169 Si8-C11-H29=112.6453 H28-C11-H29=107.1561 Si8-C11-H30=112.613 H28-C11-H30=106.9999 H29-C11-H30=107.9176 Si12-C13-H31=108.5893 Si12-C13-H32=115.2307 H31-C13-H32=107.2231 Si12-C13-H33=110.7361 H31-C13-H33=106.8122 H32-C13-H33=107.8781 Si12-C14-H34=108.5918 Si12-C14-H35=112.164 H34-C14-H35=106.8965 Si12-C14-H36=114.4382 H34-C14-H36=106.4141 H35-C14-H36=107.9266 Si12-C15-H37=112.7544 Si12-C15-H38=113.2267 H37-C15-H38=107.4146 Si12-C15-H39=109.0301 H37-C15-H39=106.9879 H38-C15-H39=107.0978 N3-C16-H40=108.8043 N3-C16-H41=108.9524 H40-C16-H41=109.3278 N3-C16-H42=109.1219 H40-C16-H42=110.0855 H41-C16-H42=110.5161 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.508204 -1.140274 0.309354 2 6 0 -2.861394 -1.160320 0.485671 3 7 0 -3.646351 -0.173708 0.023014 4 6 0 -3.090062 0.852901 -0.645414 5 6 0 -1.744271 0.922053 -0.844482 6 6 0 -0.880215 -0.066278 -0.336996 7 6 0 0.602609 -0.011893 -0.651432 8 14 0 1.280103 1.674956 0.113556 9 6 0 0.798208 3.125162 -1.002382 10 6 0 3.152354 1.733746 0.273721 11 6 0 0.506466 1.915564 1.814486 12 14 0 1.689540 -1.525201 -0.123506 13 6 0 3.330655 -1.432203 -1.039088 14 6 0 0.897828 -3.152141 -0.697316 15 6 0 1.923213 -1.589285 1.744719 16 6 0 -5.128408 -0.252054 0.206643 17 1 0 -0.943314 -1.955232 0.695158 18 1 0 -3.349621 -1.968233 0.988274 19 1 0 -3.754585 1.601799 -1.019477 20 1 0 -1.357292 1.740174 -1.408790 21 1 0 0.697225 0.106897 -1.733055 22 1 0 1.480204 3.951699 -0.812434 23 1 0 -0.202701 3.503222 -0.813564 24 1 0 0.882406 2.886604 -2.060995 25 1 0 3.408355 2.694193 0.719233 26 1 0 3.649872 1.688930 -0.690924 27 1 0 3.576086 0.965379 0.909896 28 1 0 0.923776 2.809289 2.274685 29 1 0 0.706919 1.085769 2.486328 30 1 0 -0.570554 2.055428 1.767815 31 1 0 3.889367 -2.345981 -0.843685 32 1 0 3.966718 -0.602522 -0.762100 33 1 0 3.169746 -1.385403 -2.115118 34 1 0 1.689525 -3.869818 -0.902347 35 1 0 0.333810 -3.031205 -1.620056 36 1 0 0.244112 -3.617144 0.035802 37 1 0 0.980950 -1.660019 2.284597 38 1 0 2.459809 -0.731827 2.138705 39 1 0 2.503081 -2.474488 1.999723 40 1 0 -5.548772 0.729849 0.062194 41 1 0 -5.339881 -0.586859 1.209936 42 1 0 -5.538460 -0.940988 -0.516491 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5706498 0.3077622 0.2347765 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1427.9062674493 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.66426612 A.U. after 10 cycles Convg = 0.4464D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000786246 -0.012012965 -0.000740826 2 6 0.000001330 -0.000030446 -0.000022280 3 7 -0.000040173 0.000207217 -0.000026743 4 6 -0.000015094 -0.000044529 0.000027991 5 6 0.000000178 -0.000101875 0.000001784 6 6 0.001657691 0.023136451 0.001431577 7 6 -0.001391387 -0.019105722 -0.001123802 8 14 -0.000000986 -0.000028157 -0.000041837 9 6 -0.000016459 0.000024946 -0.000034292 10 6 -0.000026686 0.000033408 -0.000000999 11 6 0.000021152 0.000017250 0.000048708 12 14 0.000548227 0.008063921 0.000470152 13 6 0.000027881 0.000010751 0.000013018 14 6 -0.000018446 -0.000031930 0.000025116 15 6 0.000000742 -0.000015952 -0.000056086 16 6 0.000038465 -0.000123580 -0.000002310 17 1 -0.000019513 0.000014535 -0.000028181 18 1 0.000001158 0.000012992 0.000004995 19 1 0.000000811 0.000015648 0.000011316 20 1 -0.000008700 -0.000031017 0.000024866 21 1 0.000034765 -0.000016677 -0.000004227 22 1 -0.000001999 0.000005055 -0.000014762 23 1 -0.000001459 0.000019415 0.000015141 24 1 -0.000003703 -0.000009160 0.000015516 25 1 0.000003888 -0.000002840 0.000004220 26 1 0.000001343 0.000006191 0.000006675 27 1 0.000022904 -0.000005269 -0.000007212 28 1 -0.000000277 0.000006903 0.000004654 29 1 -0.000029192 -0.000003425 -0.000009644 30 1 -0.000000596 -0.000015355 -0.000011088 31 1 0.000002850 -0.000018914 -0.000009608 32 1 0.000008755 -0.000030455 -0.000011522 33 1 -0.000007130 0.000013004 0.000004135 34 1 -0.000000490 -0.000011141 0.000002387 35 1 0.000012426 -0.000001236 0.000003970 36 1 -0.000000938 0.000021236 0.000003833 37 1 -0.000001185 -0.000019897 0.000010585 38 1 -0.000014399 0.000028334 -0.000003699 39 1 -0.000011111 0.000006189 0.000022876 40 1 0.000039101 0.000042252 0.000028066 41 1 -0.000036099 0.000011527 -0.000006837 42 1 0.000008599 -0.000036683 -0.000025629 ------------------------------------------------------------------- Cartesian Forces: Max 0.023136451 RMS 0.002980706 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000015( 1) 3 N 2 0.000006( 2) 1 0.000162( 42) 4 C 3 -0.000054( 3) 2 0.000155( 43) 1 -0.000706( 82) 0 5 C 4 -0.000027( 4) 3 0.000012( 44) 2 -0.000288( 83) 0 6 C 1 0.000028( 5) 2 0.000213( 45) 3 -0.000518( 84) 0 7 C 6 -0.000022( 6) 1 -0.000284( 46) 2 -0.000223( 85) 0 8 Si 7 -0.000048( 7) 6 0.000183( 47) 1 -0.000139( 86) 0 9 C 8 -0.000020( 8) 7 -0.000137( 48) 6 -0.000106( 87) 0 10 C 8 -0.000009( 9) 7 -0.000061( 49) 6 0.000092( 88) 0 11 C 8 0.000015( 10) 7 -0.000075( 50) 6 -0.000031( 89) 0 12 Si 7 -0.000009( 11) 6 0.000158( 51) 1 0.026142( 90) 0 13 C 12 0.000003( 12) 7 -0.000115( 52) 6 0.000103( 91) 0 14 C 12 0.000001( 13) 7 -0.000067( 53) 6 -0.000080( 92) 0 15 C 12 0.000014( 14) 7 0.000125( 54) 6 -0.000096( 93) 0 16 C 3 -0.000011( 15) 2 0.000082( 55) 1 0.000216( 94) 0 17 H 1 0.000031( 16) 2 0.000032( 56) 3 0.000026( 95) 0 18 H 2 0.000002( 17) 1 0.000010( 57) 6 -0.000022( 96) 0 19 H 4 0.000007( 18) 3 -0.000018( 58) 2 -0.000028( 97) 0 20 H 5 -0.000020( 19) 4 -0.000036( 59) 3 0.000054( 98) 0 21 H 7 0.000007( 20) 6 0.000007( 60) 1 0.000075( 99) 0 22 H 9 0.000005( 21) 8 -0.000011( 61) 7 0.000027( 100) 0 23 H 9 0.000009( 22) 8 0.000001( 62) 7 -0.000043( 101) 0 24 H 9 -0.000013( 23) 8 0.000005( 63) 7 0.000025( 102) 0 25 H 10 0.000004( 24) 8 -0.000011( 64) 7 -0.000001( 103) 0 26 H 10 0.000001( 25) 8 -0.000018( 65) 7 -0.000003( 104) 0 27 H 10 -0.000018( 26) 8 0.000031( 66) 7 -0.000014( 105) 0 28 H 11 -0.000007( 27) 8 -0.000001( 67) 7 0.000008( 106) 0 29 H 11 0.000030( 28) 8 -0.000012( 68) 7 0.000008( 107) 0 30 H 11 -0.000012( 29) 8 0.000025( 69) 7 -0.000015( 108) 0 31 H 13 -0.000002( 30) 12 0.000009( 70) 7 -0.000041( 109) 0 32 H 13 0.000031( 31) 12 -0.000022( 71) 7 0.000014( 110) 0 33 H 13 0.000007( 32) 12 -0.000009( 72) 7 -0.000025( 111) 0 34 H 14 -0.000006( 33) 12 -0.000011( 73) 7 0.000016( 112) 0 35 H 14 0.000007( 34) 12 -0.000021( 74) 7 -0.000008( 113) 0 36 H 14 -0.000003( 35) 12 0.000042( 75) 7 0.000010( 114) 0 37 H 15 0.000016( 36) 12 0.000026( 76) 7 -0.000018( 115) 0 38 H 15 -0.000027( 37) 12 -0.000014( 77) 7 -0.000031( 116) 0 39 H 15 -0.000001( 38) 12 0.000002( 78) 7 -0.000051( 117) 0 40 H 16 0.000033( 39) 3 0.000037( 79) 2 0.000100( 118) 0 41 H 16 0.000016( 40) 3 -0.000023( 80) 2 -0.000064( 119) 0 42 H 16 -0.000044( 41) 3 -0.000027( 81) 2 0.000000( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.026142108 RMS 0.002388845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 23 out of a maximum of 130 on scan point 20 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 12 14 15 13 16 17 18 19 20 22 23 Maximum step size ( 0.071) exceeded in linear search. -- Step size scaled by 0.613 Quartic linear search produced a step of 1.00000. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57905 0.00002 -0.00035 0.00000 -0.00035 2.57870 r2 2.53788 0.00001 0.00043 0.00000 0.00043 2.53831 r3 2.54249 -0.00005 -0.00044 0.00000 -0.00044 2.54206 r4 2.57417 -0.00003 0.00032 0.00000 0.00032 2.57449 r5 2.64940 0.00003 0.00043 0.00000 0.00043 2.64982 r6 2.86628 -0.00002 -0.00024 0.00000 -0.00024 2.86604 r7 3.72696 -0.00005 -0.00018 0.00000 -0.00018 3.72678 r8 3.57585 -0.00002 -0.00003 0.00000 -0.00003 3.57582 r9 3.55270 -0.00001 -0.00011 0.00000 -0.00011 3.55259 r10 3.56030 0.00002 0.00002 0.00000 0.00002 3.56032 r11 3.65955 -0.00001 0.00017 0.00000 0.00017 3.65972 r12 3.55560 0.00000 0.00008 0.00000 0.00008 3.55568 r13 3.58700 0.00000 0.00015 0.00000 0.00015 3.58714 r14 3.56000 0.00001 -0.00007 0.00000 -0.00007 3.55993 r15 2.82598 -0.00001 0.00000 0.00000 0.00000 2.82598 r16 2.01067 0.00003 0.00005 0.00000 0.00005 2.01072 r17 2.02095 0.00000 0.00010 0.00000 0.00010 2.02104 r18 2.01976 0.00001 -0.00009 0.00000 -0.00009 2.01967 r19 2.01548 -0.00002 -0.00003 0.00000 -0.00003 2.01545 r20 2.06402 0.00001 0.00001 0.00000 0.00001 2.06403 r21 2.05656 0.00000 0.00000 0.00000 0.00000 2.05656 r22 2.05312 0.00001 0.00000 0.00000 0.00000 2.05311 r23 2.05682 -0.00001 0.00000 0.00000 0.00000 2.05682 r24 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 r25 2.05283 0.00000 0.00002 0.00000 0.00002 2.05285 r26 2.04812 -0.00002 -0.00002 0.00000 -0.00002 2.04810 r27 2.05683 -0.00001 0.00000 0.00000 0.00000 2.05683 r28 2.05287 0.00003 -0.00001 0.00000 -0.00001 2.05286 r29 2.05426 -0.00001 0.00001 0.00000 0.00001 2.05427 r30 2.05740 0.00000 -0.00004 0.00000 -0.00004 2.05736 r31 2.04376 0.00003 0.00010 0.00000 0.00010 2.04386 r32 2.05791 0.00001 0.00000 0.00000 0.00000 2.05791 r33 2.05614 -0.00001 -0.00004 0.00000 -0.00004 2.05610 r34 2.05641 0.00001 -0.00001 0.00000 -0.00001 2.05640 r35 2.05367 0.00000 0.00005 0.00000 0.00005 2.05371 r36 2.05653 0.00002 0.00001 0.00000 0.00001 2.05654 r37 2.05137 -0.00003 -0.00001 0.00000 -0.00001 2.05136 r38 2.05699 0.00000 0.00002 0.00000 0.00002 2.05701 r39 2.03679 0.00003 -0.00013 0.00000 -0.00013 2.03667 r40 2.03829 0.00002 0.00016 0.00000 0.00016 2.03845 r41 2.04029 -0.00004 -0.00003 0.00000 -0.00003 2.04026 a1 2.12260 0.00016 -0.00004 0.00000 -0.00004 2.12256 a2 2.08293 0.00016 0.00001 0.00000 0.00001 2.08294 a3 2.11744 0.00001 0.00003 0.00000 0.00003 2.11748 a4 2.11173 0.00021 -0.00002 0.00000 -0.00002 2.11170 a5 2.16631 -0.00028 -0.00041 0.00000 -0.00041 2.16590 a6 1.86094 0.00018 0.00009 0.00000 0.00009 1.86102 a7 1.91693 -0.00014 0.00010 0.00000 0.00010 1.91703 a8 1.98438 -0.00006 -0.00037 0.00000 -0.00037 1.98401 a9 1.89479 -0.00007 -0.00013 0.00000 -0.00013 1.89466 a10 2.05350 0.00016 0.00050 0.00000 0.00050 2.05400 a11 1.89470 -0.00012 -0.00044 0.00000 -0.00044 1.89426 a12 1.93187 -0.00007 -0.00025 0.00000 -0.00025 1.93162 a13 1.94609 0.00013 0.00048 0.00000 0.00048 1.94657 a14 2.09262 0.00008 -0.00160 0.00000 -0.00160 2.09102 a15 2.05817 0.00003 0.00018 0.00000 0.00018 2.05835 a16 2.12288 0.00001 0.00031 0.00000 0.00031 2.12319 a17 2.03919 -0.00002 0.00024 0.00000 0.00024 2.03943 a18 2.06545 -0.00004 -0.00009 0.00000 -0.00009 2.06536 a19 1.86908 0.00001 0.00010 0.00000 0.00010 1.86918 a20 1.89604 -0.00001 0.00002 0.00000 0.00002 1.89605 a21 1.98101 0.00000 -0.00024 0.00000 -0.00024 1.98077 a22 1.96699 0.00001 0.00011 0.00000 0.00011 1.96710 a23 1.87179 -0.00001 0.00006 0.00000 0.00006 1.87185 a24 1.95968 -0.00002 0.00001 0.00000 0.00001 1.95969 a25 2.00114 0.00003 -0.00012 0.00000 -0.00012 2.00103 a26 1.90620 0.00000 0.00012 0.00000 0.00012 1.90631 a27 1.96603 -0.00001 0.00015 0.00000 0.00015 1.96618 a28 1.96547 0.00003 -0.00023 0.00000 -0.00023 1.96523 a29 1.89524 0.00001 -0.00010 0.00000 -0.00010 1.89514 a30 2.01115 -0.00002 -0.00066 0.00000 -0.00066 2.01050 a31 1.93271 -0.00001 0.00078 0.00000 0.00078 1.93349 a32 1.89528 -0.00001 0.00017 0.00000 0.00017 1.89545 a33 1.95763 -0.00002 0.00030 0.00000 0.00030 1.95794 a34 1.99732 0.00004 -0.00046 0.00000 -0.00046 1.99686 a35 1.96794 0.00003 0.00000 0.00000 0.00000 1.96794 a36 1.97618 -0.00001 0.00002 0.00000 0.00002 1.97620 a37 1.90293 0.00000 -0.00016 0.00000 -0.00016 1.90278 a38 1.89899 0.00004 -0.00013 0.00000 -0.00013 1.89886 a39 1.90158 -0.00002 0.00021 0.00000 0.00021 1.90179 a40 1.90454 -0.00003 -0.00007 0.00000 -0.00007 1.90447 d1 0.01448 -0.00071 -0.00002 0.00000 -0.00002 0.01446 d2 -0.01785 -0.00029 -0.00003 0.00000 -0.00003 -0.01788 d3 0.02738 -0.00052 0.00014 0.00000 0.00014 0.02752 d4 3.21444 -0.00022 0.00003 0.00000 0.00003 3.21446 d6 4.93192 -0.00011 0.00280 0.00000 0.00280 4.93472 d7 2.85678 0.00009 0.00280 0.00000 0.00280 2.85959 d8 0.73294 -0.00003 0.00240 0.00000 0.00240 0.73533 d10 2.86432 0.00010 -0.00075 0.00000 -0.00075 2.86357 d11 0.86131 -0.00008 -0.00132 0.00000 -0.00132 0.85999 d12 5.02786 -0.00010 -0.00129 0.00000 -0.00129 5.02656 d13 3.11396 0.00022 0.00133 0.00000 0.00133 3.11529 d14 3.14761 0.00003 0.00025 0.00000 0.00025 3.14786 d15 3.15553 -0.00002 -0.00002 0.00000 -0.00002 3.15551 d16 3.11252 -0.00003 -0.00008 0.00000 -0.00008 3.11243 d17 3.10662 0.00005 -0.00030 0.00000 -0.00030 3.10632 d18 8.40429 0.00007 -0.00021 0.00000 -0.00021 8.40408 d19 3.53243 0.00003 -0.00064 0.00000 -0.00064 3.53178 d20 1.47008 -0.00004 -0.00051 0.00000 -0.00051 1.46957 d21 5.59277 0.00002 -0.00057 0.00000 -0.00057 5.59220 d22 3.15865 0.00000 -0.00287 0.00000 -0.00287 3.15578 d23 1.11262 0.00000 -0.00304 0.00000 -0.00304 1.10958 d24 5.23038 -0.00001 -0.00296 0.00000 -0.00296 5.22742 d25 3.07600 0.00001 0.00020 0.00000 0.00020 3.07620 d26 1.00010 0.00001 0.00001 0.00000 0.00001 1.00011 d27 5.14813 -0.00001 0.00007 0.00000 0.00007 5.14820 d28 3.26798 -0.00004 0.01147 0.00000 0.01147 3.27945 d29 1.16917 0.00001 0.01212 0.00000 0.01212 1.18129 d30 5.30961 -0.00002 0.01192 0.00000 0.01192 5.32153 d31 2.60005 0.00002 -0.00378 0.00000 -0.00378 2.59627 d32 0.54207 -0.00001 -0.00407 0.00000 -0.00407 0.53800 d33 4.67188 0.00001 -0.00404 0.00000 -0.00404 4.66784 d34 1.02999 -0.00002 -0.00167 0.00000 -0.00167 1.02832 d35 -1.10314 -0.00003 -0.00186 0.00000 -0.00186 -1.10500 d36 3.10123 -0.00005 -0.00175 0.00000 -0.00175 3.09947 d37 -3.44680 0.00010 0.03923 0.00000 0.03923 -3.40757 d38 0.75739 -0.00006 0.03893 0.00000 0.03893 0.79632 d39 -1.35006 0.00000 0.03807 0.00000 0.03807 -1.31199 d5 10.36178 -0.00014 -0.00003 0.00000 -0.00003 10.36174 d9 6.28319 0.02614 0.00000 0.00000 0.00000 6.28319 Item Value Threshold Converged? Maximum Force 0.000706 0.002500 YES RMS Force 0.000108 0.001667 YES Maximum Displacement 0.039231 0.010000 NO RMS Displacement 0.006482 0.006667 YES Predicted change in Energy=-1.195295D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.364590( 1) 3 3 N 2 1.343214( 2) 1 121.614( 42) 4 4 C 3 1.345198( 3) 2 119.344( 43) 1 0.829( 82) 0 5 5 C 4 1.362362( 4) 3 121.322( 44) 2 -1.025( 83) 0 6 6 C 1 1.402226( 5) 2 120.992( 45) 3 1.577( 84) 0 7 7 C 6 1.516641( 6) 1 124.097( 46) 2 184.175( 85) 0 8 8 Si 7 1.972129( 7) 6 106.629( 47) 1 593.684( 86) 0 9 9 C 8 1.892241( 8) 7 109.838( 48) 6 282.739( 87) 0 10 10 C 8 1.879951( 9) 7 113.676( 49) 6 163.842( 88) 0 11 11 C 8 1.884039( 10) 7 108.556( 50) 6 42.132( 89) 0 12 12 Si 7 1.936641( 11) 6 117.685( 51) 1 360.000( 90) 0 13 13 C 12 1.881586( 12) 7 108.533( 52) 6 164.070( 91) 0 14 14 C 12 1.898234( 13) 7 110.674( 53) 6 49.274( 92) 0 15 15 C 12 1.883834( 14) 7 111.530( 54) 6 288.001( 93) 0 16 16 C 3 1.495443( 15) 2 119.807( 55) 1 178.493( 94) 0 17 17 H 1 1.064029( 16) 2 117.935( 56) 3 180.359( 95) 0 18 18 H 2 1.069490( 17) 1 121.650( 57) 6 180.798( 96) 0 19 19 H 4 1.068766( 18) 3 116.851( 58) 2 178.329( 97) 0 20 20 H 5 1.066528( 19) 4 118.337( 59) 3 177.979( 98) 0 21 21 H 7 1.092238( 20) 6 107.096( 60) 1 481.518( 99) 0 22 22 H 9 1.088285( 21) 8 108.636( 61) 7 202.356(100) 0 23 23 H 9 1.086461( 22) 8 113.490( 62) 7 84.200(101) 0 24 24 H 9 1.088420( 23) 8 112.707( 63) 7 320.409(102) 0 25 25 H 10 1.089254( 24) 8 107.249( 64) 7 180.813(103) 0 26 26 H 10 1.086321( 25) 8 112.282( 65) 7 63.574(104) 0 27 27 H 10 1.083806( 26) 8 114.650( 66) 7 299.509(105) 0 28 28 H 11 1.088429( 27) 8 109.224( 67) 7 176.253(106) 0 29 29 H 11 1.086326( 28) 8 112.654( 68) 7 57.302(107) 0 30 30 H 11 1.087072( 29) 8 112.600( 69) 7 294.970(108) 0 31 31 H 13 1.088709( 30) 12 108.584( 70) 7 187.899(109) 0 32 32 H 13 1.081564( 31) 12 115.193( 71) 7 67.683(110) 0 33 33 H 13 1.089001( 32) 12 110.781( 72) 7 304.901(111) 0 34 34 H 14 1.088043( 33) 12 108.601( 73) 7 148.755(112) 0 35 35 H 14 1.088199( 34) 12 112.181( 74) 7 30.825(113) 0 36 36 H 14 1.086778( 35) 12 114.412( 75) 7 267.448(114) 0 37 37 H 15 1.088277( 36) 12 112.755( 76) 7 58.918(115) 0 38 38 H 15 1.085532( 37) 12 113.228( 77) 7 -63.312(116) 0 39 39 H 15 1.088523( 38) 12 109.021( 78) 7 177.587(117) 0 40 40 H 16 1.077758( 39) 3 108.797( 79) 2 -195.239(118) 0 41 41 H 16 1.078701( 40) 3 108.964( 80) 2 45.626(119) 0 42 42 H 16 1.079657( 41) 3 109.118( 81) 2 -75.171(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.364590 3 7 0 1.143880 0.000000 2.068694 4 6 0 2.319872 0.016956 1.415768 5 6 0 2.374262 0.013322 0.054497 6 6 0 1.201593 -0.033071 -0.722025 7 6 0 1.287958 0.056022 -2.233582 8 14 0 2.336200 -1.503633 -2.831880 9 6 0 4.176937 -1.199693 -2.515840 10 6 0 2.170175 -1.864919 -4.669302 11 6 0 1.778531 -3.012686 -1.851386 12 14 0 -0.369318 0.225920 -3.221080 13 6 0 0.031245 0.800869 -4.967318 14 6 0 -1.450226 1.601631 -2.484636 15 6 0 -1.347105 -1.384265 -3.212991 16 6 0 1.096950 0.034124 3.563011 17 1 0 -0.940031 0.005892 -0.498463 18 1 0 -0.910343 0.012376 1.925777 19 1 0 3.204393 0.044084 2.015057 20 1 0 3.331208 0.060436 -0.414028 21 1 0 1.907730 0.923985 -2.469178 22 1 0 4.754194 -1.840849 -3.179209 23 1 0 4.488788 -1.444217 -1.504230 24 1 0 4.476682 -0.175703 -2.730911 25 1 0 2.774094 -2.746354 -4.881027 26 1 0 2.559278 -1.058518 -5.284453 27 1 0 1.160929 -2.085053 -4.997323 28 1 0 2.302978 -3.892751 -2.218969 29 1 0 0.714722 -3.207900 -1.952904 30 1 0 2.003418 -2.928483 -0.791169 31 1 0 -0.901516 1.031781 -5.479103 32 1 0 0.562239 0.083204 -5.577878 33 1 0 0.615336 1.719755 -4.947105 34 1 0 -2.034079 2.050519 -3.285543 35 1 0 -0.855915 2.398347 -2.041676 36 1 0 -2.163278 1.261602 -1.738295 37 1 0 -1.597402 -1.719690 -2.208407 38 1 0 -0.831684 -2.200634 -3.709241 39 1 0 -2.286842 -1.231318 -3.740610 40 1 0 2.066179 -0.238907 3.947213 41 1 0 0.362883 -0.677490 3.907027 42 1 0 0.838526 1.031400 3.885990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364590 0.000000 3 N 2.363886 1.343214 0.000000 4 C 2.717811 2.320498 1.345198 0.000000 5 C 2.374924 2.711759 2.360298 1.362362 0.000000 6 C 1.402226 2.408086 2.791512 2.413133 1.407228 7 C 2.578926 3.822147 4.305052 3.792642 2.533217 8 Si 3.967150 5.032802 5.262904 4.511648 3.260947 9 C 5.021506 5.826131 5.626425 4.515138 3.365662 10 C 5.476310 6.677981 7.066244 6.371181 5.087605 11 C 3.958166 4.752047 4.984585 4.488439 3.625467 12 Si 3.250044 4.606061 5.506588 5.364305 4.278064 13 C 5.031562 6.382430 7.168320 6.826135 5.597195 14 C 3.292688 4.414172 5.479728 5.651371 4.857636 15 C 3.748892 4.968412 6.001449 6.069230 5.145707 16 C 3.728205 2.457137 1.495443 2.471130 3.733848 17 H 1.064029 2.086781 3.306510 3.780393 3.360113 18 H 2.130140 1.069490 2.059225 3.270232 3.780254 19 H 3.785569 3.270044 2.061683 1.068766 2.129286 20 H 3.357383 3.776782 3.309376 2.091135 1.066528 21 H 3.254231 4.380748 4.693559 4.010657 2.723214 22 H 6.008199 6.829142 6.630504 5.521882 4.422543 23 H 4.949514 5.519521 5.102937 3.919900 3.004209 24 H 5.246849 6.069981 5.845909 4.678023 3.494911 25 H 6.249999 7.365174 7.648443 6.891432 5.668781 26 H 5.966222 7.202786 7.562578 6.790208 5.448620 27 H 5.537910 6.794787 7.367248 6.847579 5.603235 28 H 5.037960 5.770538 5.906020 5.338297 4.520081 29 H 3.822994 4.669819 5.162175 4.931953 4.142463 30 H 3.635333 4.151745 4.182539 3.694093 3.083325 31 H 5.647820 6.979501 7.887804 7.677660 6.510661 32 H 5.606760 6.965694 7.669113 7.211432 5.917091 33 H 5.273523 6.570668 7.242814 6.803758 5.569718 34 H 4.374574 5.474106 6.555296 6.722693 5.894024 35 H 3.263908 4.252917 5.162014 5.264082 4.529495 36 H 3.048456 3.987393 5.198279 5.621023 5.036028 37 H 3.222745 4.274966 5.363353 5.612096 4.888577 38 H 4.392375 5.592695 6.490776 6.412155 5.417141 39 H 4.553895 5.727902 6.858135 7.026254 6.138230 40 H 4.461688 3.316039 2.106311 2.556959 3.913026 41 H 3.981901 2.656062 2.109127 3.243213 4.400551 42 H 4.107046 2.850328 2.111774 3.053765 4.251506 6 7 8 9 10 6 C 0.000000 7 C 1.516641 0.000000 8 Si 2.810938 1.972129 0.000000 9 C 3.664895 3.162703 1.892241 0.000000 10 C 4.458118 3.225067 1.879951 3.017784 0.000000 11 C 3.238274 3.131086 1.884039 3.079090 3.067801 12 Si 2.963125 1.936641 3.234602 4.816448 3.594159 13 C 4.481928 3.099586 3.896619 5.215243 3.430782 14 C 3.579272 3.154296 4.909201 6.285965 5.467819 15 C 3.811364 3.158674 3.704892 5.570918 3.837073 16 C 4.286840 5.799780 6.692911 6.925392 8.516405 17 H 2.153613 2.824374 4.296183 5.630862 5.528944 18 H 3.387210 4.704753 5.955973 6.861304 7.517240 19 H 3.392459 4.660880 5.161587 4.798109 7.028127 20 H 2.153803 2.735995 3.046696 2.592449 4.812728 21 H 2.113558 1.092238 2.491679 3.108293 3.561939 22 H 4.682605 4.062896 2.465978 1.088285 2.982970 23 H 3.661807 3.609430 2.529787 1.086461 3.945965 24 H 3.844759 3.235582 2.520963 1.088420 3.454097 25 H 5.208835 4.131692 2.436209 3.155034 1.089254 26 H 4.869353 3.488018 2.502600 3.209668 1.086321 27 H 4.742411 3.498372 2.531493 4.004739 1.083806 28 H 4.283809 4.077166 2.466708 3.294301 3.183374 29 H 3.439716 3.325742 2.511238 4.041872 3.361661 30 H 3.005181 3.391122 2.511064 3.269158 4.024785 31 H 5.309121 4.034762 4.890697 6.288966 4.299062 32 H 4.899143 3.422239 3.633937 4.907948 2.684428 33 H 4.611659 3.253250 4.222059 5.207613 3.917217 34 H 4.624127 4.015043 5.651296 7.052166 5.909416 35 H 3.447696 3.181117 5.102887 6.204863 5.851246 36 H 3.745843 3.689141 5.393306 6.845501 6.094650 37 H 3.590040 3.388080 3.988561 5.805851 4.502414 38 H 4.213787 3.429715 3.360217 5.245224 3.169476 39 H 4.766218 4.087490 4.719371 6.578869 4.596621 40 H 4.753068 6.236573 6.901343 6.866547 8.769212 41 H 4.748350 6.253070 7.070315 7.488185 8.844756 42 H 4.743281 6.213092 7.334793 7.556864 9.129895 11 12 13 14 15 11 C 0.000000 12 Si 4.120422 0.000000 13 C 5.225442 1.881586 0.000000 14 C 5.667256 1.898234 2.999947 0.000000 15 C 3.778269 1.883834 3.122871 3.075176 0.000000 16 C 6.250064 6.943386 8.630766 6.746793 7.341623 17 H 4.281681 2.790478 4.641770 2.598378 3.076834 18 H 5.536064 5.179618 7.001647 4.718999 5.343061 19 H 5.130917 6.342050 7.706825 6.658729 7.077344 20 H 3.731070 4.647668 5.671900 5.433674 5.639855 21 H 3.986946 2.497518 3.126828 3.425684 4.058968 22 H 3.462786 5.524821 5.699320 7.129370 6.118452 23 H 3.150573 5.416467 6.074791 6.746130 6.081209 24 H 4.012737 4.887256 5.071205 6.192560 5.967371 25 H 3.200125 4.633668 4.484804 6.518631 4.649937 26 H 4.026697 3.805780 3.154179 5.567000 4.433609 27 H 3.337492 3.292004 3.099295 5.169465 3.156767 28 H 1.088429 5.010872 5.894426 6.659231 4.539128 29 H 1.086326 3.817660 5.062021 5.301068 3.027307 30 H 1.087072 4.635148 5.936139 5.942846 4.413143 31 H 6.058110 2.455874 1.088709 3.097199 3.342319 32 H 4.995062 2.538240 1.081564 3.990461 3.375167 33 H 5.773430 2.486011 1.089001 3.216248 4.061190 34 H 6.498373 2.470779 2.942032 1.088043 3.503561 35 H 6.021278 2.519367 3.449401 1.088199 3.990163 36 H 5.815512 2.547466 3.931258 1.086778 3.137113 37 H 3.632661 2.513780 4.076431 3.336035 1.088277 38 H 3.305189 2.517984 3.366961 4.042211 1.085532 39 H 4.823867 2.463809 3.317849 3.209829 1.088523 40 H 6.434310 7.584993 9.202769 7.557868 8.014416 41 H 6.373109 7.222338 9.002751 7.023896 7.356510 42 H 7.082071 7.253835 8.893026 6.793263 7.810758 16 17 18 19 20 16 C 0.000000 17 H 4.543749 0.000000 18 H 2.590412 2.424430 0.000000 19 H 2.614876 4.847215 4.115827 0.000000 20 H 4.561737 4.272422 4.844353 2.432448 0.000000 21 H 6.151140 3.582786 5.299830 4.750150 2.644929 22 H 7.896105 6.559043 7.847439 5.738925 3.644996 23 H 6.274311 5.708455 6.560277 4.031140 2.189180 24 H 7.147032 5.861534 7.123212 4.918459 2.595345 25 H 9.046858 6.369965 8.216949 7.451690 5.304953 26 H 9.033819 6.023606 8.072948 7.410449 5.056577 27 H 8.818975 5.387563 7.524539 7.608052 5.506344 28 H 7.092682 5.355060 6.538683 5.851341 4.465731 29 H 6.409534 3.896417 5.296714 5.702506 4.460511 30 H 5.343931 4.166548 4.951812 4.260681 3.292248 31 H 9.313915 5.085343 7.474725 8.602120 6.671915 32 H 9.156646 5.297476 7.647114 8.039600 5.859442 33 H 8.688807 5.014669 7.244263 7.614643 5.538780 34 H 7.795633 3.625640 5.707422 7.717755 6.402526 35 H 6.388720 2.848232 4.629957 6.203687 5.064293 36 H 6.343472 2.147167 4.068887 6.661974 5.778050 37 H 6.606411 2.516680 4.534708 6.633686 5.538939 38 H 7.848529 3.897382 6.054504 7.355016 5.770661 39 H 8.148268 3.722380 5.962338 8.056552 6.655620 40 H 1.077758 5.372267 3.606803 2.260275 4.550860 41 H 1.078701 4.644667 2.454052 3.489183 5.294054 42 H 1.079657 4.841318 2.817692 3.173722 5.064227 21 22 23 24 25 21 H 0.000000 22 H 4.031228 0.000000 23 H 3.633368 1.741641 0.000000 24 H 2.806658 1.746624 1.764659 0.000000 25 H 4.476493 2.763497 4.004809 3.758996 0.000000 26 H 3.504369 3.140342 4.261673 3.313061 1.748625 27 H 4.000442 4.034443 4.866931 4.447073 1.747326 28 H 4.839397 3.337787 3.359157 4.336302 2.936448 29 H 4.331544 4.437340 4.189924 4.894063 3.609424 30 H 4.203139 3.801638 2.981371 4.178210 4.165820 31 H 4.118632 6.747486 7.140417 6.159187 5.304914 32 H 3.490168 5.198854 5.860496 4.847176 3.658457 33 H 2.905797 5.738772 6.071881 4.838829 4.960921 34 H 4.180119 7.825260 7.611442 6.903165 6.976682 35 H 3.161366 7.123067 6.604543 5.961322 6.907013 36 H 4.149853 7.717049 7.185139 6.865872 7.093527 37 H 4.398064 6.426500 6.132982 6.288990 5.225602 38 H 4.336517 5.622491 5.808757 5.765086 3.830474 39 H 4.884292 7.089632 7.138340 6.919471 5.404532 40 H 6.522844 7.783157 6.086053 7.100131 9.204687 41 H 6.753315 8.417348 6.847822 7.825430 9.344733 42 H 6.445378 8.573174 6.964737 7.647003 9.740556 26 27 28 29 30 26 H 0.000000 27 H 1.758294 0.000000 28 H 4.182793 3.505895 0.000000 29 H 4.372808 3.275420 1.749963 0.000000 30 H 4.898505 4.371830 1.748760 1.757396 0.000000 31 H 4.047756 3.768348 6.719247 5.746408 6.789629 32 H 2.319007 2.323104 5.488230 4.898475 5.836081 33 H 3.407567 3.844055 6.464603 5.766880 6.387855 34 H 5.895819 5.499202 7.434387 6.081349 6.878499 35 H 5.842008 5.736234 7.041871 5.822781 6.173707 36 H 6.345134 5.733386 6.837094 5.320281 5.984581 37 H 5.213175 3.939535 4.464894 2.761516 4.054090 38 H 3.909520 2.375504 3.861383 2.547680 4.133123 39 H 5.089026 3.767667 5.519517 4.013995 5.475939 40 H 9.281086 9.177825 7.171363 6.741865 5.448855 41 H 9.457940 9.050169 7.185381 6.392617 5.461810 42 H 9.561682 9.419633 7.978873 7.216625 6.238065 31 32 33 34 35 31 H 0.000000 32 H 1.747035 0.000000 33 H 1.748476 1.754706 0.000000 34 H 2.670624 3.983214 3.144772 0.000000 35 H 3.699390 4.458225 3.326647 1.748217 0.000000 36 H 3.954555 4.853809 4.269316 1.741568 1.758814 37 H 4.330392 4.389511 4.922037 3.945299 4.187580 38 H 3.685892 3.263548 4.358397 4.438195 4.892033 39 H 3.172240 3.636040 4.311276 3.322865 4.255397 40 H 9.963799 9.648469 9.222266 8.623593 7.166626 41 H 9.623915 9.517448 9.176392 8.057328 6.806857 42 H 9.525372 9.515262 8.862686 7.792391 6.314816 36 37 38 39 40 36 H 0.000000 37 H 3.070720 0.000000 38 H 4.200577 1.752179 0.000000 39 H 3.199873 1.749709 1.748726 0.000000 40 H 7.243262 7.314794 8.418270 8.890237 0.000000 41 H 6.481607 6.505954 7.858403 8.112591 1.759314 42 H 6.379373 7.116454 8.421590 8.547096 1.767642 41 42 41 H 0.000000 42 H 1.773973 0.000000 Interatomic angles: C1-C2-N3=121.614 C2-N3-C4=119.3439 N3-C4-C5=121.3225 C2-C1-C6=120.9917 C1-C6-C7=124.0972 C6-C7-Si8=106.6288 C7-Si8-C9=109.838 C7-Si8-C10=113.6755 C9-Si8-C10=106.2613 C7-Si8-C11=108.5559 C9-Si8-C11=109.249 C10-Si8-C11=109.1825 C6-C7-Si12=117.6854 Si8-C7-Si12=111.6873 C7-Si12-C13=108.5332 C7-Si12-C14=110.6736 C13-Si12-C14=105.0596 C7-Si12-C15=111.5303 C13-Si12-C15=112.0652 C14-Si12-C15=108.7981 C2-N3-C16=119.8066 C4-N3-C16=120.8076 C2-C1-H17=117.9348 C6-C1-H17=121.0621 C1-C2-H18=121.6497 N3-C2-H18=116.732 N3-C4-H19=116.8505 C5-C4-H19=121.8237 C4-C5-H20=118.3366 C6-C7-H21=107.0958 Si8-C7-H21=105.154 Si12-C7-H21=107.8111 Si8-C9-H22=108.6358 Si8-C9-H23=113.4896 H22-C9-H23=106.4222 Si8-C9-H24=112.7066 H22-C9-H24=106.723 H23-C9-H24=108.4623 Si8-C10-H25=107.2492 Si8-C10-H26=112.2822 H25-C10-H26=106.9799 Si8-C10-H27=114.6505 H25-C10-H27=107.0438 H26-C10-H27=108.236 Si8-C11-H28=109.2236 Si8-C11-H29=112.6538 H28-C11-H29=107.1571 Si8-C11-H30=112.5996 H28-C11-H30=106.9973 H29-C11-H30=107.9175 Si12-C13-H31=108.5836 Si12-C13-H32=115.193 H31-C13-H32=107.217 Si12-C13-H33=110.7806 H31-C13-H33=106.8153 H32-C13-H33=107.8812 Si12-C14-H34=108.6013 Si12-C14-H35=112.1815 H34-C14-H35=106.8965 Si12-C14-H36=114.4117 H34-C14-H36=106.4106 H35-C14-H36=107.9302 Si12-C15-H37=112.7545 Si12-C15-H38=113.2281 H37-C15-H38=107.4218 Si12-C15-H39=109.0211 H37-C15-H39=106.9888 H38-C15-H39=107.0972 N3-C16-H40=108.7968 N3-C16-H41=108.9643 H40-C16-H41=109.34 N3-C16-H42=109.1179 H40-C16-H42=110.0363 H41-C16-H42=110.5527 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.508604 -1.139875 0.308886 2 6 0 -2.861632 -1.159887 0.485012 3 7 0 -3.646595 -0.173045 0.022196 4 6 0 -3.090251 0.853389 -0.645989 5 6 0 -1.744259 0.922547 -0.844870 6 6 0 -0.880416 -0.065610 -0.337314 7 6 0 0.602387 -0.011786 -0.651321 8 14 0 1.280462 1.674618 0.113890 9 6 0 0.795341 3.125779 -0.999377 10 6 0 3.153004 1.733772 0.269782 11 6 0 0.509684 1.913145 1.816420 12 14 0 1.689401 -1.525228 -0.123615 13 6 0 3.329830 -1.432009 -1.040494 14 6 0 0.896220 -3.152050 -0.695986 15 6 0 1.925338 -1.589146 1.744292 16 6 0 -5.128286 -0.252583 0.208250 17 1 0 -0.943634 -1.954915 0.694472 18 1 0 -3.350270 -1.967763 0.987384 19 1 0 -3.754460 1.602389 -1.020270 20 1 0 -1.357306 1.740555 -1.409326 21 1 0 0.697446 0.106870 -1.732925 22 1 0 1.476862 3.952730 -0.809517 23 1 0 -0.205591 3.502551 -0.808133 24 1 0 0.877894 2.888739 -2.058460 25 1 0 3.410013 2.695018 0.712983 26 1 0 3.648401 1.687060 -0.695876 27 1 0 3.578057 0.966589 0.906488 28 1 0 0.927118 2.806727 2.276788 29 1 0 0.711668 1.082871 2.487205 30 1 0 -0.567496 2.052402 1.771530 31 1 0 3.883737 -2.350719 -0.854895 32 1 0 3.970566 -0.608692 -0.755209 33 1 0 3.168588 -1.373148 -2.115882 34 1 0 1.687338 -3.869114 -0.905244 35 1 0 0.327916 -3.030647 -1.616023 36 1 0 0.246171 -3.618066 0.039780 37 1 0 0.983624 -1.657801 2.285408 38 1 0 2.464319 -0.732741 2.137295 39 1 0 2.503693 -2.475522 1.998701 40 1 0 -5.554019 0.720416 0.024983 41 1 0 -5.338653 -0.549036 1.223856 42 1 0 -5.534042 -0.971010 -0.488086 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5707437 0.3077436 0.2347799 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1427.9215921248 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.66426720 A.U. after 10 cycles Convg = 0.4595D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000782011 -0.012049996 -0.000775057 2 6 0.000017487 -0.000030783 -0.000012305 3 7 -0.000143507 0.000276633 -0.000027867 4 6 0.000002692 -0.000061800 0.000028853 5 6 0.000020585 -0.000104834 0.000026622 6 6 0.001538048 0.023144897 0.001460950 7 6 -0.001360294 -0.019095633 -0.001202264 8 14 -0.000007999 -0.000021626 0.000001389 9 6 -0.000006070 0.000012562 -0.000045644 10 6 -0.000014316 0.000019790 0.000000530 11 6 0.000018813 0.000011749 0.000030904 12 14 0.000562320 0.008073065 0.000487352 13 6 0.000012085 0.000009852 0.000004159 14 6 -0.000005558 -0.000014592 0.000009629 15 6 -0.000017945 -0.000004140 -0.000037929 16 6 0.000105726 -0.000178782 -0.000001996 17 1 -0.000011319 0.000008839 -0.000012600 18 1 0.000007872 0.000018635 -0.000005711 19 1 0.000005359 0.000020255 0.000023430 20 1 -0.000011563 -0.000033248 0.000030840 21 1 0.000052429 -0.000024880 0.000003643 22 1 -0.000002891 0.000008121 -0.000017133 23 1 0.000007824 0.000019792 0.000004139 24 1 -0.000000968 -0.000009504 0.000016898 25 1 0.000004350 0.000000113 -0.000002104 26 1 -0.000003395 0.000003962 0.000006342 27 1 0.000013530 -0.000005865 -0.000002791 28 1 0.000000627 0.000006422 0.000002168 29 1 -0.000015497 -0.000002900 -0.000010204 30 1 0.000001010 -0.000010712 -0.000005376 31 1 0.000005762 -0.000023618 -0.000016436 32 1 0.000019624 -0.000016774 -0.000000856 33 1 -0.000015107 0.000012246 -0.000001305 34 1 -0.000003535 -0.000010728 0.000003091 35 1 0.000009013 -0.000001472 0.000002525 36 1 0.000004046 0.000015188 0.000010551 37 1 -0.000002423 -0.000022379 0.000007179 38 1 -0.000008223 0.000026062 0.000000809 39 1 -0.000007209 0.000002192 0.000022760 40 1 0.000058544 0.000056270 0.000034078 41 1 -0.000048176 0.000027773 -0.000011970 42 1 0.000000260 -0.000050154 -0.000029294 ------------------------------------------------------------------- Cartesian Forces: Max 0.023144897 RMS 0.002982040 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000055( 1) 3 N 2 0.000030( 2) 1 0.000297( 42) 4 C 3 -0.000041( 3) 2 0.000373( 43) 1 -0.000760( 82) 0 5 C 4 -0.000057( 4) 3 0.000068( 44) 2 -0.000300( 83) 0 6 C 1 0.000004( 5) 2 0.000274( 45) 3 -0.000499( 84) 0 7 C 6 0.000034( 6) 1 -0.000237( 46) 2 -0.000201( 85) 0 8 Si 7 -0.000022( 7) 6 0.000231( 47) 1 -0.000193( 86) 0 9 C 8 -0.000004( 8) 7 -0.000047( 48) 6 -0.000184( 87) 0 10 C 8 -0.000005( 9) 7 -0.000046( 49) 6 0.000043( 88) 0 11 C 8 0.000004( 10) 7 -0.000012( 50) 6 -0.000031( 89) 0 12 Si 7 -0.000018( 11) 6 0.000083( 51) 1 0.026229( 90) 0 13 C 12 0.000013( 12) 7 -0.000088( 52) 6 0.000073( 91) 0 14 C 12 -0.000001( 13) 7 -0.000084( 53) 6 -0.000029( 92) 0 15 C 12 0.000017( 14) 7 0.000109( 54) 6 -0.000028( 93) 0 16 C 3 -0.000016( 15) 2 0.000249( 55) 1 0.000307( 94) 0 17 H 1 0.000016( 16) 2 0.000012( 56) 3 0.000016( 95) 0 18 H 2 -0.000009( 17) 1 -0.000002( 57) 6 -0.000032( 96) 0 19 H 4 0.000018( 18) 3 -0.000033( 58) 2 -0.000036( 97) 0 20 H 5 -0.000025( 19) 4 -0.000044( 59) 3 0.000058( 98) 0 21 H 7 0.000009( 20) 6 -0.000010( 60) 1 0.000113( 99) 0 22 H 9 0.000004( 21) 8 -0.000012( 61) 7 0.000035( 100) 0 23 H 9 0.000002( 22) 8 0.000024( 62) 7 -0.000034( 101) 0 24 H 9 -0.000013( 23) 8 0.000012( 63) 7 0.000026( 102) 0 25 H 10 0.000003( 24) 8 0.000002( 64) 7 -0.000008( 103) 0 26 H 10 -0.000002( 25) 8 -0.000013( 65) 7 -0.000009( 104) 0 27 H 10 -0.000011( 26) 8 0.000016( 66) 7 -0.000014( 105) 0 28 H 11 -0.000006( 27) 8 -0.000005( 67) 7 0.000006( 106) 0 29 H 11 0.000017( 28) 8 -0.000011( 68) 7 0.000013( 107) 0 30 H 11 -0.000006( 29) 8 0.000017( 69) 7 -0.000012( 108) 0 31 H 13 -0.000002( 30) 12 0.000022( 70) 7 -0.000053( 109) 0 32 H 13 0.000021( 31) 12 -0.000021( 71) 7 -0.000020( 110) 0 33 H 13 0.000002( 32) 12 0.000002( 72) 7 -0.000037( 111) 0 34 H 14 -0.000005( 33) 12 -0.000007( 73) 7 0.000020( 112) 0 35 H 14 0.000005( 34) 12 -0.000016( 74) 7 -0.000005( 113) 0 36 H 14 0.000000( 35) 12 0.000029( 75) 7 0.000024( 114) 0 37 H 15 0.000014( 36) 12 0.000033( 76) 7 -0.000019( 115) 0 38 H 15 -0.000024( 37) 12 -0.000019( 77) 7 -0.000018( 116) 0 39 H 15 -0.000005( 38) 12 0.000007( 78) 7 -0.000045( 117) 0 40 H 16 0.000051( 39) 3 0.000037( 79) 2 0.000135( 118) 0 41 H 16 0.000011( 40) 3 -0.000029( 80) 2 -0.000104( 119) 0 42 H 16 -0.000055( 41) 3 -0.000027( 81) 2 0.000024( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.026228919 RMS 0.002397391 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 24 out of a maximum of 130 on scan point 20 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 14 15 13 16 17 18 19 20 23 24 Eigenvalues --- 0.00009 0.00202 0.00263 0.00323 0.00551 Eigenvalues --- 0.00799 0.01715 0.03632 0.04138 0.04218 Eigenvalues --- 0.05483 0.06653 0.07841 0.07995 0.08105 Eigenvalues --- 0.08219 0.08324 0.08398 0.08510 0.08957 Eigenvalues --- 0.09149 0.09292 0.09585 0.09738 0.10035 Eigenvalues --- 0.10702 0.11809 0.13116 0.13847 0.16195 Eigenvalues --- 0.17258 0.17803 0.18321 0.18518 0.18756 Eigenvalues --- 0.18958 0.19594 0.19906 0.20049 0.20198 Eigenvalues --- 0.20677 0.21796 0.22054 0.22764 0.23274 Eigenvalues --- 0.23633 0.24513 0.27148 0.28438 0.29526 Eigenvalues --- 0.30043 0.30193 0.30374 0.30751 0.31204 Eigenvalues --- 0.31728 0.31766 0.32015 0.32517 0.32720 Eigenvalues --- 0.33151 0.33351 0.33395 0.33730 0.33931 Eigenvalues --- 0.34158 0.34266 0.34730 0.35118 0.35188 Eigenvalues --- 0.35686 0.36403 0.36625 0.37472 0.37624 Eigenvalues --- 0.38190 0.38398 0.38414 0.38430 0.38466 Eigenvalues --- 0.38500 0.38529 0.38564 0.38625 0.38641 Eigenvalues --- 0.38694 0.38877 0.39140 0.39290 0.39414 Eigenvalues --- 0.39561 0.39999 0.40221 0.40631 0.40833 Eigenvalues --- 0.41177 0.41256 0.41309 0.41386 0.41611 Eigenvalues --- 0.43374 0.44760 0.46812 0.47276 0.49134 Eigenvalues --- 0.51396 0.51789 0.54090 0.56301 0.58332 Eigenvalues --- 0.61628 0.68763 0.74536 0.79360 0.83983 Eigenvalues --- 1.16577 2.15772 3.50443 24.157771000.00000 RFO step: Lambda=-4.81182020D-06. Quartic linear search produced a step of 0.56980. Maximum step size ( 0.071) exceeded in Quadratic search. -- Step size scaled by 0.631 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57870 0.00005 -0.00020 -0.00024 -0.00044 2.57826 r2 2.53831 0.00003 0.00025 0.00026 0.00051 2.53881 r3 2.54206 -0.00004 -0.00025 -0.00032 -0.00057 2.54149 r4 2.57449 -0.00006 0.00018 0.00023 0.00042 2.57491 r5 2.64982 0.00000 0.00024 0.00032 0.00056 2.65039 r6 2.86604 0.00003 -0.00014 -0.00006 -0.00020 2.86584 r7 3.72678 -0.00002 -0.00010 -0.00028 -0.00038 3.72640 r8 3.57582 0.00000 -0.00002 0.00007 0.00006 3.57587 r9 3.55259 -0.00001 -0.00006 -0.00008 -0.00014 3.55245 r10 3.56032 0.00000 0.00001 -0.00002 -0.00002 3.56030 r11 3.65972 -0.00002 0.00010 0.00009 0.00019 3.65991 r12 3.55568 0.00001 0.00005 0.00011 0.00016 3.55584 r13 3.58714 0.00000 0.00008 0.00006 0.00015 3.58729 r14 3.55993 0.00002 -0.00004 -0.00001 -0.00005 3.55988 r15 2.82598 -0.00002 0.00000 -0.00005 -0.00006 2.82592 r16 2.01072 0.00002 0.00003 0.00005 0.00008 2.01080 r17 2.02104 -0.00001 0.00006 0.00007 0.00013 2.02117 r18 2.01967 0.00002 -0.00005 -0.00005 -0.00010 2.01958 r19 2.01545 -0.00003 -0.00002 -0.00005 -0.00007 2.01538 r20 2.06403 0.00001 0.00001 0.00004 0.00005 2.06408 r21 2.05656 0.00000 0.00000 -0.00002 -0.00002 2.05654 r22 2.05311 0.00000 0.00000 0.00003 0.00002 2.05314 r23 2.05682 -0.00001 0.00000 0.00001 0.00001 2.05682 r24 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 r25 2.05285 0.00000 0.00001 0.00002 0.00003 2.05288 r26 2.04810 -0.00001 -0.00001 -0.00001 -0.00003 2.04807 r27 2.05683 -0.00001 0.00000 0.00001 0.00001 2.05684 r28 2.05286 0.00002 0.00000 -0.00001 -0.00002 2.05284 r29 2.05427 -0.00001 0.00001 0.00001 0.00001 2.05428 r30 2.05736 0.00000 -0.00002 -0.00003 -0.00005 2.05731 r31 2.04386 0.00002 0.00006 0.00008 0.00014 2.04400 r32 2.05791 0.00000 0.00000 -0.00002 -0.00002 2.05789 r33 2.05610 0.00000 -0.00002 -0.00003 -0.00005 2.05606 r34 2.05640 0.00000 -0.00001 -0.00002 -0.00003 2.05637 r35 2.05371 0.00000 0.00003 0.00007 0.00010 2.05381 r36 2.05654 0.00001 0.00001 -0.00001 0.00000 2.05655 r37 2.05136 -0.00002 -0.00001 0.00001 0.00001 2.05137 r38 2.05701 0.00000 0.00001 0.00001 0.00002 2.05703 r39 2.03667 0.00005 -0.00007 -0.00004 -0.00011 2.03656 r40 2.03845 0.00001 0.00009 0.00018 0.00027 2.03872 r41 2.04026 -0.00006 -0.00002 -0.00011 -0.00013 2.04013 a1 2.12256 0.00030 -0.00002 -0.00006 -0.00008 2.12248 a2 2.08294 0.00037 0.00000 0.00005 0.00006 2.08300 a3 2.11748 0.00007 0.00002 0.00003 0.00005 2.11752 a4 2.11170 0.00027 -0.00001 -0.00001 -0.00002 2.11168 a5 2.16590 -0.00024 -0.00023 -0.00052 -0.00075 2.16515 a6 1.86102 0.00023 0.00005 -0.00008 -0.00003 1.86099 a7 1.91703 -0.00005 0.00006 -0.00023 -0.00017 1.91686 a8 1.98401 -0.00005 -0.00021 -0.00022 -0.00043 1.98358 a9 1.89466 -0.00001 -0.00008 0.00007 -0.00001 1.89465 a10 2.05400 0.00008 0.00028 0.00045 0.00073 2.05473 a11 1.89426 -0.00009 -0.00025 -0.00035 -0.00060 1.89366 a12 1.93162 -0.00008 -0.00014 -0.00022 -0.00036 1.93126 a13 1.94657 0.00011 0.00027 0.00040 0.00067 1.94724 a14 2.09102 0.00025 -0.00091 -0.00097 -0.00188 2.08914 a15 2.05835 0.00001 0.00010 0.00013 0.00023 2.05859 a16 2.12319 0.00000 0.00017 0.00026 0.00044 2.12363 a17 2.03943 -0.00003 0.00014 0.00011 0.00025 2.03968 a18 2.06536 -0.00004 -0.00005 -0.00010 -0.00015 2.06522 a19 1.86918 -0.00001 0.00005 -0.00003 0.00003 1.86920 a20 1.89605 -0.00001 0.00001 0.00021 0.00022 1.89627 a21 1.98077 0.00002 -0.00014 -0.00042 -0.00055 1.98021 a22 1.96710 0.00001 0.00006 0.00012 0.00018 1.96728 a23 1.87185 0.00000 0.00003 0.00013 0.00016 1.87201 a24 1.95969 -0.00001 0.00001 0.00000 0.00001 1.95970 a25 2.00103 0.00002 -0.00007 -0.00013 -0.00019 2.00083 a26 1.90631 -0.00001 0.00007 -0.00001 0.00006 1.90637 a27 1.96618 -0.00001 0.00008 0.00005 0.00013 1.96631 a28 1.96523 0.00002 -0.00013 -0.00001 -0.00014 1.96509 a29 1.89514 0.00002 -0.00006 0.00020 0.00014 1.89528 a30 2.01050 -0.00002 -0.00037 -0.00065 -0.00103 2.00947 a31 1.93349 0.00000 0.00044 0.00051 0.00095 1.93443 a32 1.89545 -0.00001 0.00009 0.00016 0.00026 1.89571 a33 1.95794 -0.00002 0.00017 0.00032 0.00049 1.95843 a34 1.99686 0.00003 -0.00026 -0.00056 -0.00083 1.99603 a35 1.96794 0.00003 0.00000 0.00027 0.00027 1.96821 a36 1.97620 -0.00002 0.00001 -0.00017 -0.00016 1.97604 a37 1.90278 0.00001 -0.00009 -0.00021 -0.00030 1.90247 a38 1.89886 0.00004 -0.00007 -0.00002 -0.00010 1.89876 a39 1.90179 -0.00003 0.00012 0.00025 0.00037 1.90216 a40 1.90447 -0.00003 -0.00004 -0.00027 -0.00031 1.90415 d1 0.01446 -0.00076 -0.00001 -0.00020 -0.00021 0.01425 d2 -0.01788 -0.00030 -0.00002 0.00013 0.00011 -0.01777 d3 0.02752 -0.00050 0.00008 0.00001 0.00009 0.02760 d4 3.21446 -0.00020 0.00001 0.00001 0.00002 3.21448 d6 4.93472 -0.00018 0.00160 0.00265 0.00425 4.93897 d7 2.85959 0.00004 0.00160 0.00278 0.00437 2.86396 d8 0.73533 -0.00003 0.00137 0.00232 0.00368 0.73902 d10 2.86357 0.00007 -0.00043 -0.00059 -0.00102 2.86255 d11 0.85999 -0.00003 -0.00075 -0.00128 -0.00203 0.85796 d12 5.02656 -0.00003 -0.00074 -0.00124 -0.00198 5.02459 d13 3.11529 0.00031 0.00076 0.00393 0.00469 3.11998 d14 3.14786 0.00002 0.00014 0.00039 0.00053 3.14839 d15 3.15551 -0.00003 -0.00001 -0.00015 -0.00016 3.15535 d16 3.11243 -0.00004 -0.00005 0.00003 -0.00002 3.11241 d17 3.10632 0.00006 -0.00017 -0.00020 -0.00037 3.10596 d18 8.40408 0.00011 -0.00012 -0.00042 -0.00054 8.40353 d19 3.53178 0.00003 -0.00037 0.00269 0.00233 3.53411 d20 1.46957 -0.00003 -0.00029 0.00262 0.00233 1.47190 d21 5.59220 0.00003 -0.00032 0.00285 0.00253 5.59473 d22 3.15578 -0.00001 -0.00164 -0.00242 -0.00406 3.15172 d23 1.10958 -0.00001 -0.00173 -0.00258 -0.00431 1.10527 d24 5.22742 -0.00001 -0.00169 -0.00243 -0.00412 5.22330 d25 3.07620 0.00001 0.00011 0.00198 0.00210 3.07830 d26 1.00011 0.00001 0.00000 0.00196 0.00197 1.00208 d27 5.14820 -0.00001 0.00004 0.00191 0.00195 5.15015 d28 3.27945 -0.00005 0.00654 0.00339 0.00992 3.28938 d29 1.18129 -0.00002 0.00691 0.00377 0.01068 1.19196 d30 5.32153 -0.00004 0.00679 0.00391 0.01071 5.33223 d31 2.59627 0.00002 -0.00216 -0.00380 -0.00595 2.59032 d32 0.53800 -0.00001 -0.00232 -0.00414 -0.00646 0.53154 d33 4.66784 0.00002 -0.00230 -0.00409 -0.00639 4.66145 d34 1.02832 -0.00002 -0.00095 -0.00193 -0.00289 1.02543 d35 -1.10500 -0.00002 -0.00106 -0.00216 -0.00322 -1.10822 d36 3.09947 -0.00005 -0.00100 -0.00187 -0.00287 3.09660 d37 -3.40757 0.00013 0.02235 0.04099 0.06334 -3.34423 d38 0.79632 -0.00010 0.02218 0.03995 0.06213 0.85845 d39 -1.31199 0.00002 0.02169 0.03960 0.06130 -1.25069 d5 10.36174 -0.00019 -0.00002 -0.00066 -0.00068 10.36106 d9 6.28319 0.02623 0.00000 0.00000 0.00000 6.28319 Item Value Threshold Converged? Maximum Force 0.000760 0.002500 YES RMS Force 0.000121 0.001667 YES Maximum Displacement 0.063341 0.010000 NO RMS Displacement 0.010115 0.006667 NO Predicted change in Energy=-2.384262D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.364355( 1) 3 3 N 2 1.343482( 2) 1 121.609( 42) 4 4 C 3 1.344897( 3) 2 119.347( 43) 1 0.816( 82) 0 5 5 C 4 1.362582( 4) 3 121.325( 44) 2 -1.018( 83) 0 6 6 C 1 1.402525( 5) 2 120.990( 45) 3 1.581( 84) 0 7 7 C 6 1.516535( 6) 1 124.054( 46) 2 184.176( 85) 0 8 8 Si 7 1.971928( 7) 6 106.627( 47) 1 593.645( 86) 0 9 9 C 8 1.892271( 8) 7 109.828( 48) 6 282.982( 87) 0 10 10 C 8 1.879878( 9) 7 113.651( 49) 6 164.093( 88) 0 11 11 C 8 1.884031( 10) 7 108.555( 50) 6 42.343( 89) 0 12 12 Si 7 1.936739( 11) 6 117.727( 51) 1 360.000( 90) 0 13 13 C 12 1.881668( 12) 7 108.499( 52) 6 164.012( 91) 0 14 14 C 12 1.898312( 13) 7 110.653( 53) 6 49.157( 92) 0 15 15 C 12 1.883806( 14) 7 111.569( 54) 6 287.888( 93) 0 16 16 C 3 1.495413( 15) 2 119.699( 55) 1 178.762( 94) 0 17 17 H 1 1.064071( 16) 2 117.948( 56) 3 180.390( 95) 0 18 18 H 2 1.069556( 17) 1 121.675( 57) 6 180.788( 96) 0 19 19 H 4 1.068715( 18) 3 116.865( 58) 2 178.328( 97) 0 20 20 H 5 1.066491( 19) 4 118.328( 59) 3 177.958( 98) 0 21 21 H 7 1.092263( 20) 6 107.098( 60) 1 481.487( 99) 0 22 22 H 9 1.088276( 21) 8 108.648( 61) 7 202.489(100) 0 23 23 H 9 1.086474( 22) 8 113.458( 62) 7 84.334(101) 0 24 24 H 9 1.088423( 23) 8 112.717( 63) 7 320.554(102) 0 25 25 H 10 1.089251( 24) 8 107.259( 64) 7 180.580(103) 0 26 26 H 10 1.086337( 25) 8 112.283( 65) 7 63.327(104) 0 27 27 H 10 1.083792( 26) 8 114.639( 66) 7 299.273(105) 0 28 28 H 11 1.088435( 27) 8 109.227( 67) 7 176.373(106) 0 29 29 H 11 1.086317( 28) 8 112.662( 68) 7 57.415(107) 0 30 30 H 11 1.087079( 29) 8 112.592( 69) 7 295.082(108) 0 31 31 H 13 1.088681( 30) 12 108.592( 70) 7 188.467(109) 0 32 32 H 13 1.081637( 31) 12 115.134( 71) 7 68.294(110) 0 33 33 H 13 1.088989( 32) 12 110.835( 72) 7 305.514(111) 0 34 34 H 14 1.088018( 33) 12 108.616( 73) 7 148.414(112) 0 35 35 H 14 1.088184( 34) 12 112.210( 74) 7 30.455(113) 0 36 36 H 14 1.086830( 35) 12 114.364( 75) 7 267.081(114) 0 37 37 H 15 1.088277( 36) 12 112.770( 76) 7 58.753(115) 0 38 38 H 15 1.085536( 37) 12 113.219( 77) 7 -63.496(116) 0 39 39 H 15 1.088534( 38) 12 109.004( 78) 7 177.422(117) 0 40 40 H 16 1.077700( 39) 3 108.791( 79) 2 -191.610(118) 0 41 41 H 16 1.078843( 40) 3 108.986( 80) 2 49.186(119) 0 42 42 H 16 1.079590( 41) 3 109.100( 81) 2 -71.659(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.364355 3 7 0 1.144168 0.000000 2.068503 4 6 0 2.319880 0.016702 1.415688 5 6 0 2.374302 0.012947 0.054198 6 6 0 1.201862 -0.033182 -0.722152 7 6 0 1.287123 0.055999 -2.233660 8 14 0 2.335836 -1.502839 -2.832597 9 6 0 4.175875 -1.200536 -2.510795 10 6 0 2.174190 -1.859093 -4.671318 11 6 0 1.775224 -3.013515 -1.856306 12 14 0 -0.370218 0.226082 -3.221208 13 6 0 0.031385 0.802786 -4.966717 14 6 0 -1.452121 1.599658 -2.482046 15 6 0 -1.347428 -1.384435 -3.216741 16 6 0 1.094479 0.028069 3.562827 17 1 0 -0.939948 0.006391 -0.498703 18 1 0 -0.910150 0.012598 1.925978 19 1 0 3.204528 0.043859 2.014698 20 1 0 3.331282 0.060209 -0.414159 21 1 0 1.906315 0.924289 -2.469694 22 1 0 4.754842 -1.838674 -3.175567 23 1 0 4.484726 -1.449822 -1.499413 24 1 0 4.476380 -0.175610 -2.720293 25 1 0 2.781242 -2.737945 -4.884803 26 1 0 2.561572 -1.049488 -5.283366 27 1 0 1.166181 -2.081481 -5.001566 28 1 0 2.301605 -3.892823 -2.222956 29 1 0 0.711935 -3.209259 -1.962064 30 1 0 1.996093 -2.930514 -0.795142 31 1 0 -0.900367 1.043645 -5.475687 32 1 0 0.553863 0.081224 -5.580154 33 1 0 0.624424 1.715901 -4.946127 34 1 0 -2.031955 2.053881 -3.282832 35 1 0 -0.858910 2.393067 -2.031771 36 1 0 -2.168916 1.255901 -1.740941 37 1 0 -1.595641 -1.723718 -2.212936 38 1 0 -0.832783 -2.198684 -3.717267 39 1 0 -2.288243 -1.229642 -3.741922 40 1 0 2.079386 -0.181392 3.946911 41 1 0 0.407701 -0.730110 3.905469 42 1 0 0.772898 1.006247 3.887277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364355 0.000000 3 N 2.363858 1.343482 0.000000 4 C 2.717774 2.320508 1.344897 0.000000 5 C 2.374956 2.711824 2.360259 1.362582 0.000000 6 C 1.402525 2.408129 2.791449 2.413050 1.406934 7 C 2.578577 3.821719 4.304902 3.792871 2.533398 8 Si 3.967148 5.032798 5.263020 4.511893 3.260778 9 C 5.018298 5.822028 5.621611 4.510394 3.361160 10 C 5.477640 6.679272 7.066991 6.371143 5.086755 11 C 3.959617 4.754509 4.988350 4.492751 3.628828 12 Si 3.250286 4.606036 5.506862 5.364818 4.278563 13 C 5.031275 6.381843 7.167780 6.825703 5.596668 14 C 3.290610 4.411617 5.477875 5.650316 4.857129 15 C 3.752286 4.971787 6.004875 6.072210 5.148106 16 C 3.727252 2.456003 1.495413 2.472235 3.734789 17 H 1.064071 2.086750 3.306679 3.780407 3.360058 18 H 2.130240 1.069556 2.059294 3.270092 3.780368 19 H 3.785489 3.270148 2.061529 1.068715 2.129269 20 H 3.357468 3.776795 3.309186 2.091212 1.066491 21 H 3.253880 4.380443 4.693657 4.011352 2.723892 22 H 6.006120 6.826429 6.627063 5.518250 4.418920 23 H 4.946007 5.515063 5.098170 3.916001 3.001215 24 H 5.241070 6.062439 5.836698 4.668384 3.485984 25 H 6.252436 7.367742 7.650152 6.891816 5.668046 26 H 5.964649 7.201061 7.560453 6.787673 5.445497 27 H 5.541499 6.798345 7.370138 6.849419 5.604190 28 H 5.039146 5.772370 5.908499 5.340828 4.521698 29 H 3.828301 4.676672 5.170265 4.939790 4.148661 30 H 3.633807 4.151593 4.184991 3.698471 3.086808 31 H 5.646504 6.977538 7.885692 7.675654 6.508873 32 H 5.608162 6.967035 7.671833 7.215593 5.921536 33 H 5.272418 6.569354 7.240131 6.799598 5.564655 34 H 4.373128 5.472076 6.553088 6.720465 5.892052 35 H 3.254626 4.242425 5.152800 5.257071 4.524368 36 H 3.051616 3.990532 5.202469 5.625763 5.040663 37 H 3.227129 4.279520 5.367353 5.614916 4.890435 38 H 4.398388 5.599163 6.497514 6.418291 5.422238 39 H 4.555223 5.729061 6.859628 7.027738 6.139534 40 H 4.464847 3.320594 2.106170 2.550328 3.908703 41 H 3.993991 2.675171 2.109475 3.226944 4.387703 42 H 4.089111 2.824012 2.111472 3.079140 4.271256 6 7 8 9 10 6 C 0.000000 7 C 1.516535 0.000000 8 Si 2.810652 1.971928 0.000000 9 C 3.661518 3.162368 1.892271 0.000000 10 C 4.458170 3.224382 1.879878 3.017996 0.000000 11 C 3.239975 3.130904 1.884031 3.078697 3.068576 12 Si 2.963770 1.936739 3.234643 4.817353 3.595106 13 C 4.481650 3.099059 3.896263 5.217437 3.429938 14 C 3.578689 3.154051 4.908869 6.286196 5.468638 15 C 3.814150 3.159456 3.705135 5.571271 3.839647 16 C 4.286762 5.799755 6.692241 6.920503 8.516355 17 H 2.153797 2.823541 4.295998 5.628218 5.530696 18 H 3.387518 4.704517 5.956257 6.857426 7.519354 19 H 3.392190 4.661022 5.161701 4.792923 7.027490 20 H 2.153605 2.736638 3.046780 2.588184 4.811027 21 H 2.113507 1.092263 2.491413 3.109256 3.558949 22 H 4.680034 4.062271 2.466172 1.088276 2.982859 23 H 3.658989 3.609886 2.529410 1.086474 3.945511 24 H 3.838662 3.234473 2.521126 1.088423 3.455531 25 H 5.209400 4.131232 2.436273 3.153498 1.089251 26 H 4.866864 3.485259 2.502550 3.211845 1.086337 27 H 4.744490 3.499251 2.531274 4.004781 1.083792 28 H 4.284702 4.077068 2.466750 3.293045 3.185398 29 H 3.444543 3.326638 2.511325 4.041653 3.361725 30 H 3.005106 3.389872 2.510957 3.269211 4.025469 31 H 5.308015 4.033770 4.893212 6.292470 4.304161 32 H 4.902365 3.425979 3.637823 4.917607 2.686313 33 H 4.608112 3.248372 4.213814 5.200890 3.906133 34 H 4.622822 4.013548 5.650713 7.051554 5.910238 35 H 3.442175 3.179325 5.101550 6.204234 5.852160 36 H 3.749908 3.691442 5.393992 6.847126 6.095315 37 H 3.592544 3.387942 3.986136 5.802830 4.502621 38 H 4.218992 3.432010 3.362587 5.247718 3.172920 39 H 4.767741 4.087905 4.720552 6.580376 4.601445 40 H 4.753122 6.235663 6.911853 6.865558 8.780520 41 H 4.746712 6.251420 7.050981 7.455795 8.829289 42 H 4.744603 6.215567 7.341321 7.575320 9.133638 11 12 13 14 15 11 C 0.000000 12 Si 4.118358 0.000000 13 C 5.223005 1.881668 0.000000 14 C 5.664687 1.898312 3.001564 0.000000 15 C 3.775665 1.883806 3.122095 3.074988 0.000000 16 C 6.251532 6.943175 8.630381 6.745039 7.343067 17 H 4.281948 2.790142 4.641216 2.595086 3.080287 18 H 5.538435 5.179829 7.001437 4.716266 5.347006 19 H 5.135670 6.342454 7.706163 6.657747 7.080133 20 H 3.734820 4.648456 5.671554 5.433876 5.641967 21 H 3.987447 2.496972 3.124940 3.425693 4.058958 22 H 3.463932 5.525535 5.700576 7.129480 6.119292 23 H 3.148636 5.416984 6.076897 6.746188 6.080092 24 H 4.012035 4.888945 5.075595 6.193179 5.968624 25 H 3.203093 4.635159 4.483882 6.519924 4.654067 26 H 4.027467 3.804598 3.151671 5.565528 4.434344 27 H 3.336508 3.294699 3.099673 5.172454 3.160649 28 H 1.088435 5.010042 5.893289 6.657697 4.538178 29 H 1.086317 3.815504 5.058418 5.298982 3.024099 30 H 1.087079 4.631342 5.932929 5.937869 4.408360 31 H 6.059642 2.456043 1.088681 3.094426 3.346383 32 H 4.993615 2.537624 1.081637 3.990976 3.368796 33 H 5.765303 2.486809 1.088989 3.224476 4.060918 34 H 6.496775 2.471035 2.942461 1.088018 3.506417 35 H 6.016693 2.519803 3.454784 1.088184 3.989026 36 H 5.813559 2.546965 3.930937 1.086830 3.134358 37 H 3.626775 2.513960 4.075996 3.337341 1.088277 38 H 3.305878 2.517843 3.364035 4.041876 1.085536 39 H 4.821775 2.463553 3.318367 3.208010 1.088534 40 H 6.464578 7.586075 9.198678 7.548190 8.031705 41 H 6.346818 7.232495 9.011496 7.048907 7.364407 42 H 7.081800 7.241957 8.887320 6.772822 7.789623 16 17 18 19 20 16 C 0.000000 17 H 4.542619 0.000000 18 H 2.588059 2.424871 0.000000 19 H 2.617109 4.847191 4.115753 0.000000 20 H 4.562975 4.272405 4.844404 2.432217 0.000000 21 H 6.152528 3.581698 5.299584 4.750819 2.646203 22 H 7.892335 6.557477 7.845068 5.734653 3.641106 23 H 6.269307 5.705178 6.555658 4.027277 2.188242 24 H 7.138371 5.857064 7.116035 4.907739 2.585558 25 H 9.047567 6.373108 8.220620 7.451222 5.302723 26 H 9.031535 6.022335 8.071897 7.407465 5.053025 27 H 8.820668 5.391731 7.529089 7.609197 5.506251 28 H 7.092661 5.355799 6.540744 5.854096 4.467487 29 H 6.414909 3.900071 5.303620 5.710554 4.466141 30 H 5.343970 4.163367 4.951025 4.266427 3.297317 31 H 9.311582 5.084077 7.473139 8.599744 6.670312 32 H 9.159105 5.297001 7.647879 8.044203 5.865322 33 H 8.687464 5.014904 7.244445 7.609582 5.532371 34 H 7.793686 3.624371 5.705872 7.715229 6.400650 35 H 6.380319 2.837796 4.618770 6.197114 5.061285 36 H 6.347226 2.148207 4.071436 6.666916 5.782924 37 H 6.607946 2.522263 4.540407 6.636176 5.540087 38 H 7.853187 3.902948 6.061515 7.360999 5.775168 39 H 8.147638 3.723459 5.963840 8.057977 6.657085 40 H 1.077700 5.377278 3.613742 2.247250 4.543628 41 H 1.078843 4.664259 2.491331 3.463565 5.275521 42 H 1.079590 4.813562 2.768878 3.216453 5.093395 21 22 23 24 25 21 H 0.000000 22 H 4.030673 0.000000 23 H 3.636764 1.741741 0.000000 24 H 2.806744 1.746596 1.764719 0.000000 25 H 4.473277 2.761391 4.002748 3.758213 0.000000 26 H 3.498844 3.142621 4.263460 3.316550 1.748712 27 H 3.999104 4.033822 4.865883 4.449042 1.747284 28 H 4.839597 3.338468 3.355262 4.335281 2.940956 29 H 4.332489 4.438040 4.188510 4.893770 3.612004 30 H 4.203771 3.803845 2.980224 4.177023 4.168797 31 H 4.114330 6.751275 7.143344 6.163456 5.310726 32 H 3.494975 5.207329 5.869262 4.861164 3.659569 33 H 2.898727 5.729768 6.066595 4.834224 4.948977 34 H 4.176977 7.824583 7.610758 6.902572 6.978163 35 H 3.161576 7.122508 6.603458 5.961333 6.907807 36 H 4.153138 7.718353 7.186809 6.867919 7.094980 37 H 4.397905 6.424057 6.128213 6.286771 5.227297 38 H 4.337288 5.625354 5.809955 5.768362 3.836029 39 H 4.883882 7.092018 7.137957 6.922054 5.411176 40 H 6.513471 7.786806 6.087448 7.085000 9.221049 41 H 6.754671 8.382578 6.808294 7.795020 9.323839 42 H 6.457742 8.592626 6.987587 7.666325 9.746887 26 27 28 29 30 26 H 0.000000 27 H 1.758277 0.000000 28 H 4.185480 3.505826 0.000000 29 H 4.372278 3.273652 1.749964 0.000000 30 H 4.899202 4.370769 1.748722 1.757404 0.000000 31 H 4.050088 3.776483 6.723214 5.747370 6.789030 32 H 2.323250 2.320990 5.488026 4.893143 5.834976 33 H 3.393177 3.836233 6.456499 5.759296 6.379759 34 H 5.893515 5.503030 7.434134 6.080625 6.874442 35 H 5.841555 5.739535 7.038311 5.818804 6.166102 36 H 6.343588 5.735213 6.835734 5.318445 5.980628 37 H 5.211961 3.941080 4.460229 2.755844 4.045621 38 H 3.910877 2.378869 3.863607 2.547186 4.132425 39 H 5.092073 3.774304 5.519646 4.010966 5.471016 40 H 9.283540 9.193450 7.203566 6.778930 5.481941 41 H 9.443296 9.040839 7.151728 6.377043 5.427753 42 H 9.566928 9.418082 7.979523 7.210340 6.238537 31 32 33 34 35 31 H 0.000000 32 H 1.746983 0.000000 33 H 1.748527 1.754747 0.000000 34 H 2.666399 3.981898 3.152321 0.000000 35 H 3.699084 4.464479 3.339507 1.748209 0.000000 36 H 3.950012 4.851077 4.276396 1.741538 1.758932 37 H 4.334426 4.383644 4.922397 3.950354 4.186110 38 H 3.689080 3.254400 4.354024 4.439713 4.891397 39 H 3.178046 3.629742 4.313926 3.325352 4.253426 40 H 9.958163 9.652003 9.208842 8.612128 7.141853 41 H 9.636563 9.521379 9.185896 8.085430 6.827104 42 H 9.511379 9.515036 8.863108 7.770148 6.294538 36 37 38 39 40 36 H 0.000000 37 H 3.070758 0.000000 38 H 4.198247 1.752300 0.000000 39 H 3.193131 1.749744 1.748718 0.000000 40 H 7.243311 7.336778 8.443331 8.904671 0.000000 41 H 6.516528 6.514255 7.861400 8.124052 1.759926 42 H 6.355584 7.090507 8.407074 8.519065 1.766622 41 42 41 H 0.000000 42 H 1.774440 0.000000 Interatomic angles: C1-C2-N3=121.6091 C2-N3-C4=119.3471 N3-C4-C5=121.3252 C2-C1-C6=120.9904 C1-C6-C7=124.054 C6-C7-Si8=106.6268 C7-Si8-C9=109.828 C7-Si8-C10=113.6508 C9-Si8-C10=106.2738 C7-Si8-C11=108.5553 C9-Si8-C11=109.2275 C10-Si8-C11=109.2267 C6-C7-Si12=117.7274 Si8-C7-Si12=111.6939 C7-Si12-C13=108.4986 C7-Si12-C14=110.6531 C13-Si12-C14=105.134 C7-Si12-C15=111.5689 C13-Si12-C15=112.0204 C14-Si12-C15=108.7861 C2-N3-C16=119.6989 C4-N3-C16=120.9215 C2-C1-H17=117.9483 C6-C1-H17=121.0504 C1-C2-H18=121.6749 N3-C2-H18=116.7115 N3-C4-H19=116.8648 C5-C4-H19=121.8067 C4-C5-H20=118.3282 C6-C7-H21=107.0975 Si8-C7-H21=105.1471 Si12-C7-H21=107.7647 Si8-C9-H22=108.6484 Si8-C9-H23=113.4578 H22-C9-H23=106.4308 Si8-C9-H24=112.7167 H22-C9-H24=106.7209 H23-C9-H24=108.4665 Si8-C10-H25=107.2586 Si8-C10-H26=112.2826 H25-C10-H26=106.9867 Si8-C10-H27=114.6394 H25-C10-H27=107.0412 H26-C10-H27=108.2344 Si8-C11-H28=109.2268 Si8-C11-H29=112.6615 H28-C11-H29=107.1573 Si8-C11-H30=112.5916 H28-C11-H30=106.9929 H29-C11-H30=107.9184 Si12-C13-H31=108.5918 Si12-C13-H32=115.1341 H31-C13-H32=107.2092 Si12-C13-H33=110.8349 H31-C13-H33=106.8225 H32-C13-H33=107.8805 Si12-C14-H34=108.6159 Si12-C14-H35=112.2098 H34-C14-H35=106.8986 Si12-C14-H36=114.3643 H34-C14-H36=106.4061 H35-C14-H36=107.9381 Si12-C15-H37=112.7701 Si12-C15-H38=113.219 H37-C15-H38=107.4323 Si12-C15-H39=109.0037 H37-C15-H39=106.9911 H38-C15-H39=107.0954 N3-C16-H40=108.7911 N3-C16-H41=108.9856 H40-C16-H41=109.3899 N3-C16-H42=109.0999 H40-C16-H42=109.9513 H41-C16-H42=110.5904 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.508759 -1.140111 0.307401 2 6 0 -2.861624 -1.160594 0.482898 3 7 0 -3.646732 -0.173490 0.020108 4 6 0 -3.090451 0.853320 -0.646945 5 6 0 -1.744165 0.923051 -0.845144 6 6 0 -0.880477 -0.065050 -0.338030 7 6 0 0.602472 -0.011652 -0.650902 8 14 0 1.280248 1.674577 0.114443 9 6 0 0.789710 3.126270 -0.995803 10 6 0 3.153132 1.735559 0.264538 11 6 0 0.513222 1.910313 1.819047 12 14 0 1.689722 -1.525200 -0.123625 13 6 0 3.329538 -1.431012 -1.041671 14 6 0 0.894856 -3.151819 -0.694487 15 6 0 1.928447 -1.589279 1.743895 16 6 0 -5.127643 -0.252986 0.212054 17 1 0 -0.943545 -1.955355 0.692316 18 1 0 -3.350721 -1.968810 0.984418 19 1 0 -3.754446 1.602421 -1.021256 20 1 0 -1.357383 1.741410 -1.409140 21 1 0 0.698413 0.106921 -1.732463 22 1 0 1.471858 3.953354 -0.808848 23 1 0 -0.210459 3.502378 -0.799258 24 1 0 0.867108 2.889913 -2.055430 25 1 0 3.410912 2.698146 0.704362 26 1 0 3.645680 1.686363 -0.702469 27 1 0 3.580477 0.970389 0.902108 28 1 0 0.929051 2.805080 2.278578 29 1 0 0.719371 1.080532 2.489160 30 1 0 -0.564485 2.046356 1.776864 31 1 0 3.879714 -2.353689 -0.865035 32 1 0 3.973824 -0.613134 -0.748567 33 1 0 3.168299 -1.361031 -2.116381 34 1 0 1.685284 -3.867660 -0.910311 35 1 0 0.320095 -3.029563 -1.610374 36 1 0 0.250487 -3.619754 0.045124 37 1 0 0.987536 -1.654758 2.286799 38 1 0 2.471091 -0.734570 2.135556 39 1 0 2.504414 -2.477498 1.997341 40 1 0 -5.561315 0.702551 -0.033538 41 1 0 -5.335711 -0.485973 1.244685 42 1 0 -5.527551 -1.016921 -0.437554 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5707883 0.3077481 0.2347851 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1427.9324004204 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.66427009 A.U. after 10 cycles Convg = 0.6843D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000776992 -0.012039528 -0.000796925 2 6 0.000020410 -0.000007914 -0.000004045 3 7 -0.000168903 0.000210818 -0.000023108 4 6 0.000010007 -0.000064768 0.000025668 5 6 0.000036369 -0.000061964 0.000043118 6 6 0.001334568 0.023089148 0.001487792 7 6 -0.001265481 -0.019039606 -0.001267813 8 14 -0.000009394 -0.000010023 0.000030887 9 6 0.000012675 0.000004952 -0.000055359 10 6 -0.000004187 0.000003710 0.000002468 11 6 0.000018952 -0.000004296 0.000001489 12 14 0.000583006 0.008053316 0.000505660 13 6 0.000006196 -0.000009140 0.000003912 14 6 -0.000003266 0.000005152 -0.000016940 15 6 -0.000023349 0.000013249 -0.000027888 16 6 0.000130431 -0.000150817 0.000004719 17 1 0.000007376 -0.000005367 0.000013920 18 1 0.000011069 0.000015712 -0.000016284 19 1 0.000006106 0.000012831 0.000019721 20 1 -0.000015422 -0.000024812 0.000037384 21 1 0.000073826 -0.000035376 0.000014580 22 1 -0.000005114 0.000005019 -0.000011090 23 1 0.000025942 0.000008784 -0.000020430 24 1 0.000005091 -0.000011794 0.000008402 25 1 0.000002526 0.000002224 -0.000005824 26 1 -0.000003125 -0.000002359 0.000008736 27 1 -0.000010958 -0.000008917 0.000001043 28 1 -0.000001085 0.000004383 -0.000001835 29 1 -0.000004038 0.000000743 -0.000009497 30 1 0.000003165 -0.000001338 -0.000001966 31 1 0.000000578 -0.000023598 -0.000014105 32 1 0.000019636 0.000007757 0.000006914 33 1 -0.000025450 0.000017278 0.000001705 34 1 -0.000006107 -0.000007955 0.000001720 35 1 0.000002518 -0.000000349 -0.000000526 36 1 0.000014037 0.000017364 0.000012751 37 1 0.000003692 -0.000016949 0.000009789 38 1 -0.000000610 0.000016926 0.000008015 39 1 -0.000006059 -0.000007969 0.000020449 40 1 0.000043845 0.000060385 0.000028678 41 1 -0.000035943 0.000030780 -0.000017378 42 1 -0.000006539 -0.000045695 -0.000008506 ------------------------------------------------------------------- Cartesian Forces: Max 0.023089148 RMS 0.002974254 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000090( 1) 3 N 2 0.000058( 2) 1 0.000410( 42) 4 C 3 -0.000030( 3) 2 0.000469( 43) 1 -0.000539( 82) 0 5 C 4 -0.000079( 4) 3 0.000112( 44) 2 -0.000188( 83) 0 6 C 1 -0.000010( 5) 2 0.000329( 45) 3 -0.000322( 84) 0 7 C 6 0.000111( 6) 1 -0.000141( 46) 2 -0.000123( 85) 0 8 Si 7 0.000039( 7) 6 0.000423( 47) 1 -0.000095( 86) 0 9 C 8 0.000025( 8) 7 0.000147( 48) 6 -0.000306( 87) 0 10 C 8 -0.000004( 9) 7 -0.000032( 49) 6 -0.000062( 88) 0 11 C 8 -0.000011( 10) 7 0.000067( 50) 6 0.000002( 89) 0 12 Si 7 -0.000036( 11) 6 0.000000( 51) 1 0.026209( 90) 0 13 C 12 -0.000001( 12) 7 -0.000014( 52) 6 -0.000026( 91) 0 14 C 12 0.000005( 13) 7 -0.000038( 53) 6 0.000092( 92) 0 15 C 12 0.000009( 14) 7 0.000019( 54) 6 0.000034( 93) 0 16 C 3 0.000001( 15) 2 0.000298( 55) 1 0.000264( 94) 0 17 H 1 -0.000013( 16) 2 -0.000018( 56) 3 -0.000009( 95) 0 18 H 2 -0.000018( 17) 1 -0.000016( 57) 6 -0.000027( 96) 0 19 H 4 0.000016( 18) 3 -0.000026( 58) 2 -0.000022( 97) 0 20 H 5 -0.000031( 19) 4 -0.000053( 59) 3 0.000043( 98) 0 21 H 7 0.000011( 20) 6 -0.000034( 60) 1 0.000160( 99) 0 22 H 9 0.000001( 21) 8 -0.000014( 61) 7 0.000022( 100) 0 23 H 9 -0.000014( 22) 8 0.000064( 62) 7 0.000006( 101) 0 24 H 9 -0.000011( 23) 8 0.000020( 63) 7 0.000007( 102) 0 25 H 10 0.000001( 24) 8 0.000010( 64) 7 -0.000009( 103) 0 26 H 10 -0.000008( 25) 8 -0.000011( 65) 7 -0.000003( 104) 0 27 H 10 0.000012( 26) 8 -0.000007( 66) 7 -0.000013( 105) 0 28 H 11 -0.000003( 27) 8 -0.000007( 67) 7 -0.000003( 106) 0 29 H 11 0.000005( 28) 8 -0.000014( 68) 7 0.000012( 107) 0 30 H 11 -0.000001( 29) 8 -0.000001( 69) 7 -0.000007( 108) 0 31 H 13 0.000001( 30) 12 0.000012( 70) 7 -0.000052( 109) 0 32 H 13 0.000000( 31) 12 0.000000( 71) 7 -0.000041( 110) 0 33 H 13 0.000001( 32) 12 -0.000004( 72) 7 -0.000059( 111) 0 34 H 14 -0.000001( 33) 12 -0.000003( 73) 7 0.000020( 112) 0 35 H 14 0.000001( 34) 12 -0.000005( 74) 7 0.000001( 113) 0 36 H 14 -0.000006( 35) 12 0.000027( 75) 7 0.000040( 114) 0 37 H 15 0.000013( 36) 12 0.000016( 76) 7 -0.000023( 115) 0 38 H 15 -0.000017( 37) 12 -0.000017( 77) 7 0.000004( 116) 0 39 H 15 -0.000006( 38) 12 0.000026( 78) 7 -0.000035( 117) 0 40 H 16 0.000039( 39) 3 0.000034( 79) 2 0.000131( 118) 0 41 H 16 -0.000004( 40) 3 -0.000031( 80) 2 -0.000092( 119) 0 42 H 16 -0.000042( 41) 3 0.000010( 81) 2 0.000039( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.026208670 RMS 0.002395264 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 25 out of a maximum of 130 on scan point 20 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 14 15 17 18 19 20 22 23 24 25 Trust test= 1.21D+00 RLast= 1.11D-01 DXMaxT set to 1.00D-01 Maximum step size ( 0.100) exceeded in linear search. -- Step size scaled by 0.893 Quartic linear search produced a step of 0.90627. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57826 0.00009 -0.00040 0.00000 -0.00040 2.57786 r2 2.53881 0.00006 0.00046 0.00000 0.00046 2.53927 r3 2.54149 -0.00003 -0.00052 0.00000 -0.00052 2.54097 r4 2.57491 -0.00008 0.00038 0.00000 0.00038 2.57528 r5 2.65039 -0.00001 0.00051 0.00000 0.00051 2.65090 r6 2.86584 0.00011 -0.00018 0.00000 -0.00018 2.86566 r7 3.72640 0.00004 -0.00034 0.00000 -0.00034 3.72606 r8 3.57587 0.00003 0.00005 0.00000 0.00005 3.57592 r9 3.55245 0.00000 -0.00012 0.00000 -0.00012 3.55233 r10 3.56030 -0.00001 -0.00001 0.00000 -0.00001 3.56029 r11 3.65991 -0.00004 0.00017 0.00000 0.00017 3.66008 r12 3.55584 0.00000 0.00014 0.00000 0.00014 3.55598 r13 3.58729 0.00001 0.00013 0.00000 0.00013 3.58742 r14 3.55988 0.00001 -0.00005 0.00000 -0.00005 3.55983 r15 2.82592 0.00000 -0.00005 0.00000 -0.00005 2.82587 r16 2.01080 -0.00001 0.00007 0.00000 0.00007 2.01087 r17 2.02117 -0.00002 0.00011 0.00000 0.00011 2.02128 r18 2.01958 0.00002 -0.00009 0.00000 -0.00009 2.01949 r19 2.01538 -0.00003 -0.00006 0.00000 -0.00006 2.01531 r20 2.06408 0.00001 0.00004 0.00000 0.00004 2.06412 r21 2.05654 0.00000 -0.00002 0.00000 -0.00002 2.05653 r22 2.05314 -0.00001 0.00002 0.00000 0.00002 2.05316 r23 2.05682 -0.00001 0.00001 0.00000 0.00001 2.05683 r24 2.05839 0.00000 0.00000 0.00000 0.00000 2.05838 r25 2.05288 -0.00001 0.00003 0.00000 0.00003 2.05291 r26 2.04807 0.00001 -0.00002 0.00000 -0.00002 2.04805 r27 2.05684 0.00000 0.00001 0.00000 0.00001 2.05685 r28 2.05284 0.00000 -0.00001 0.00000 -0.00001 2.05283 r29 2.05428 0.00000 0.00001 0.00000 0.00001 2.05429 r30 2.05731 0.00000 -0.00005 0.00000 -0.00005 2.05726 r31 2.04400 0.00000 0.00012 0.00000 0.00012 2.04412 r32 2.05789 0.00000 -0.00002 0.00000 -0.00002 2.05787 r33 2.05606 0.00000 -0.00004 0.00000 -0.00004 2.05601 r34 2.05637 0.00000 -0.00003 0.00000 -0.00003 2.05634 r35 2.05381 -0.00001 0.00009 0.00000 0.00009 2.05390 r36 2.05655 0.00001 0.00000 0.00000 0.00000 2.05655 r37 2.05137 -0.00002 0.00001 0.00000 0.00001 2.05137 r38 2.05703 -0.00001 0.00002 0.00000 0.00002 2.05705 r39 2.03656 0.00004 -0.00010 0.00000 -0.00010 2.03646 r40 2.03872 0.00000 0.00024 0.00000 0.00024 2.03896 r41 2.04013 -0.00004 -0.00011 0.00000 -0.00011 2.04001 a1 2.12248 0.00041 -0.00008 0.00000 -0.00008 2.12240 a2 2.08300 0.00047 0.00005 0.00000 0.00005 2.08305 a3 2.11752 0.00011 0.00004 0.00000 0.00004 2.11757 a4 2.11168 0.00033 -0.00002 0.00000 -0.00002 2.11166 a5 2.16515 -0.00014 -0.00068 0.00000 -0.00068 2.16447 a6 1.86099 0.00042 -0.00003 0.00000 -0.00003 1.86096 a7 1.91686 0.00015 -0.00016 0.00000 -0.00016 1.91670 a8 1.98358 -0.00003 -0.00039 0.00000 -0.00039 1.98319 a9 1.89465 0.00007 -0.00001 0.00000 -0.00001 1.89464 a10 2.05473 0.00000 0.00066 0.00000 0.00066 2.05540 a11 1.89366 -0.00001 -0.00055 0.00000 -0.00055 1.89311 a12 1.93126 -0.00004 -0.00032 0.00000 -0.00032 1.93094 a13 1.94724 0.00002 0.00061 0.00000 0.00061 1.94785 a14 2.08914 0.00030 -0.00170 0.00000 -0.00170 2.08744 a15 2.05859 -0.00002 0.00021 0.00000 0.00021 2.05880 a16 2.12363 -0.00002 0.00040 0.00000 0.00040 2.12403 a17 2.03968 -0.00003 0.00023 0.00000 0.00023 2.03990 a18 2.06522 -0.00005 -0.00013 0.00000 -0.00013 2.06508 a19 1.86920 -0.00003 0.00003 0.00000 0.00003 1.86923 a20 1.89627 -0.00001 0.00020 0.00000 0.00020 1.89647 a21 1.98021 0.00006 -0.00050 0.00000 -0.00050 1.97971 a22 1.96728 0.00002 0.00016 0.00000 0.00016 1.96744 a23 1.87201 0.00001 0.00015 0.00000 0.00015 1.87216 a24 1.95970 -0.00001 0.00001 0.00000 0.00001 1.95971 a25 2.00083 -0.00001 -0.00018 0.00000 -0.00018 2.00066 a26 1.90637 -0.00001 0.00005 0.00000 0.00005 1.90642 a27 1.96631 -0.00001 0.00012 0.00000 0.00012 1.96644 a28 1.96509 0.00000 -0.00013 0.00000 -0.00013 1.96497 a29 1.89528 0.00001 0.00013 0.00000 0.00013 1.89541 a30 2.00947 0.00000 -0.00093 0.00000 -0.00093 2.00854 a31 1.93443 0.00000 0.00086 0.00000 0.00086 1.93529 a32 1.89571 0.00000 0.00023 0.00000 0.00023 1.89594 a33 1.95843 0.00000 0.00045 0.00000 0.00045 1.95888 a34 1.99603 0.00003 -0.00075 0.00000 -0.00075 1.99529 a35 1.96821 0.00002 0.00025 0.00000 0.00025 1.96846 a36 1.97604 -0.00002 -0.00014 0.00000 -0.00014 1.97590 a37 1.90247 0.00003 -0.00028 0.00000 -0.00028 1.90220 a38 1.89876 0.00003 -0.00009 0.00000 -0.00009 1.89867 a39 1.90216 -0.00003 0.00034 0.00000 0.00034 1.90249 a40 1.90415 0.00001 -0.00028 0.00000 -0.00028 1.90387 d1 0.01425 -0.00054 -0.00019 0.00000 -0.00019 0.01406 d2 -0.01777 -0.00019 0.00010 0.00000 0.00010 -0.01767 d3 0.02760 -0.00032 0.00008 0.00000 0.00008 0.02768 d4 3.21448 -0.00012 0.00002 0.00000 0.00002 3.21450 d6 4.93897 -0.00031 0.00385 0.00000 0.00385 4.94282 d7 2.86396 -0.00006 0.00396 0.00000 0.00396 2.86793 d8 0.73902 0.00000 0.00334 0.00000 0.00334 0.74235 d10 2.86255 -0.00003 -0.00092 0.00000 -0.00092 2.86163 d11 0.85796 0.00009 -0.00184 0.00000 -0.00184 0.85612 d12 5.02459 0.00003 -0.00179 0.00000 -0.00179 5.02280 d13 3.11998 0.00026 0.00425 0.00000 0.00425 3.12423 d14 3.14839 -0.00001 0.00048 0.00000 0.00048 3.14887 d15 3.15535 -0.00003 -0.00015 0.00000 -0.00015 3.15521 d16 3.11241 -0.00002 -0.00002 0.00000 -0.00002 3.11239 d17 3.10596 0.00004 -0.00033 0.00000 -0.00033 3.10562 d18 8.40353 0.00016 -0.00049 0.00000 -0.00049 8.40304 d19 3.53411 0.00002 0.00211 0.00000 0.00211 3.53621 d20 1.47190 0.00001 0.00211 0.00000 0.00211 1.47401 d21 5.59473 0.00001 0.00229 0.00000 0.00229 5.59702 d22 3.15172 -0.00001 -0.00368 0.00000 -0.00368 3.14804 d23 1.10527 0.00000 -0.00390 0.00000 -0.00390 1.10137 d24 5.22330 -0.00001 -0.00373 0.00000 -0.00373 5.21957 d25 3.07830 0.00000 0.00190 0.00000 0.00190 3.08019 d26 1.00208 0.00001 0.00178 0.00000 0.00178 1.00386 d27 5.15015 -0.00001 0.00177 0.00000 0.00177 5.15192 d28 3.28938 -0.00005 0.00899 0.00000 0.00899 3.29837 d29 1.19196 -0.00004 0.00968 0.00000 0.00968 1.20164 d30 5.33223 -0.00006 0.00970 0.00000 0.00970 5.34193 d31 2.59032 0.00002 -0.00539 0.00000 -0.00539 2.58492 d32 0.53154 0.00000 -0.00585 0.00000 -0.00585 0.52569 d33 4.66145 0.00004 -0.00579 0.00000 -0.00579 4.65566 d34 1.02543 -0.00002 -0.00262 0.00000 -0.00262 1.02282 d35 -1.10822 0.00000 -0.00292 0.00000 -0.00292 -1.11113 d36 3.09660 -0.00004 -0.00260 0.00000 -0.00260 3.09400 d37 -3.34423 0.00013 0.05740 0.00000 0.05740 -3.28682 d38 0.85845 -0.00009 0.05631 0.00000 0.05631 0.91476 d39 -1.25069 0.00004 0.05555 0.00000 0.05555 -1.19514 d5 10.36106 -0.00010 -0.00062 0.00000 -0.00062 10.36044 d9 6.28319 0.02621 0.00000 0.00000 0.00000 6.28319 Item Value Threshold Converged? Maximum Force 0.000539 0.002500 YES RMS Force 0.000115 0.001667 YES Maximum Displacement 0.057404 0.010000 NO RMS Displacement 0.009167 0.006667 NO Predicted change in Energy=-1.472990D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.364143( 1) 3 3 N 2 1.343725( 2) 1 121.605( 42) 4 4 C 3 1.344623( 3) 2 119.350( 43) 1 0.805( 82) 0 5 5 C 4 1.362781( 4) 3 121.328( 44) 2 -1.012( 83) 0 6 6 C 1 1.402795( 5) 2 120.989( 45) 3 1.586( 84) 0 7 7 C 6 1.516439( 6) 1 124.015( 46) 2 184.177( 85) 0 8 8 Si 7 1.971746( 7) 6 106.625( 47) 1 593.610( 86) 0 9 9 C 8 1.892297( 8) 7 109.819( 48) 6 283.203( 87) 0 10 10 C 8 1.879812( 9) 7 113.628( 49) 6 164.320( 88) 0 11 11 C 8 1.884024( 10) 7 108.555( 50) 6 42.534( 89) 0 12 12 Si 7 1.936828( 11) 6 117.766( 51) 1 360.000( 90) 0 13 13 C 12 1.881742( 12) 7 108.467( 52) 6 163.959( 91) 0 14 14 C 12 1.898382( 13) 7 110.635( 53) 6 49.052( 92) 0 15 15 C 12 1.883782( 14) 7 111.604( 54) 6 287.785( 93) 0 16 16 C 3 1.495386( 15) 2 119.601( 55) 1 179.005( 94) 0 17 17 H 1 1.064109( 16) 2 117.960( 56) 3 180.417( 95) 0 18 18 H 2 1.069617( 17) 1 121.698( 57) 6 180.780( 96) 0 19 19 H 4 1.068669( 18) 3 116.878( 58) 2 178.327( 97) 0 20 20 H 5 1.066458( 19) 4 118.321( 59) 3 177.939( 98) 0 21 21 H 7 1.092286( 20) 6 107.099( 60) 1 481.459( 99) 0 22 22 H 9 1.088268( 21) 8 108.660( 61) 7 202.610(100) 0 23 23 H 9 1.086486( 22) 8 113.429( 62) 7 84.455(101) 0 24 24 H 9 1.088426( 23) 8 112.726( 63) 7 320.686(102) 0 25 25 H 10 1.089249( 24) 8 107.267( 64) 7 180.369(103) 0 26 26 H 10 1.086351( 25) 8 112.283( 65) 7 63.104(104) 0 27 27 H 10 1.083779( 26) 8 114.629( 66) 7 299.059(105) 0 28 28 H 11 1.088441( 27) 8 109.230( 67) 7 176.482(106) 0 29 29 H 11 1.086309( 28) 8 112.668( 68) 7 57.517(107) 0 30 30 H 11 1.087086( 29) 8 112.584( 69) 7 295.183(108) 0 31 31 H 13 1.088656( 30) 12 108.599( 70) 7 188.983(109) 0 32 32 H 13 1.081703( 31) 12 115.081( 71) 7 68.849(110) 0 33 33 H 13 1.088979( 32) 12 110.884( 72) 7 306.070(111) 0 34 34 H 14 1.087995( 33) 12 108.629( 73) 7 148.105(112) 0 35 35 H 14 1.088171( 34) 12 112.235( 74) 7 30.120(113) 0 36 36 H 14 1.086877( 35) 12 114.321( 75) 7 266.749(114) 0 37 37 H 15 1.088277( 36) 12 112.784( 76) 7 58.603(115) 0 38 38 H 15 1.085539( 37) 12 113.211( 77) 7 -63.663(116) 0 39 39 H 15 1.088545( 38) 12 108.988( 78) 7 177.273(117) 0 40 40 H 16 1.077647( 39) 3 108.786( 79) 2 -188.321(118) 0 41 41 H 16 1.078973( 40) 3 109.005( 80) 2 52.412(119) 0 42 42 H 16 1.079529( 41) 3 109.084( 81) 2 -68.477(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.364143 3 7 0 1.144429 0.000000 2.068331 4 6 0 2.319887 0.016472 1.415615 5 6 0 2.374338 0.012608 0.053927 6 6 0 1.202105 -0.033283 -0.722267 7 6 0 1.286367 0.055979 -2.233730 8 14 0 2.335506 -1.502119 -2.833247 9 6 0 4.174899 -1.201313 -2.506229 10 6 0 2.177833 -1.853809 -4.673123 11 6 0 1.772234 -3.014259 -1.860774 12 14 0 -0.371033 0.226229 -3.221324 13 6 0 0.031513 0.804523 -4.966170 14 6 0 -1.453837 1.597865 -2.479701 15 6 0 -1.347721 -1.384582 -3.220139 16 6 0 1.092252 0.022570 3.562636 17 1 0 -0.939872 0.006844 -0.498921 18 1 0 -0.909974 0.012799 1.926159 19 1 0 3.204650 0.043654 2.014372 20 1 0 3.331349 0.060004 -0.414278 21 1 0 1.905033 0.924566 -2.470160 22 1 0 4.755422 -1.836708 -3.172256 23 1 0 4.481030 -1.454914 -1.495080 24 1 0 4.476076 -0.175561 -2.710669 25 1 0 2.787722 -2.730307 -4.888183 26 1 0 2.563643 -1.041317 -5.282357 27 1 0 1.170956 -2.078237 -5.005402 28 1 0 2.300359 -3.892883 -2.226571 29 1 0 0.709429 -3.210473 -1.970374 30 1 0 1.989459 -2.932349 -0.798767 31 1 0 -0.899248 1.054381 -5.472557 32 1 0 0.546225 0.079512 -5.582216 33 1 0 0.632606 1.712336 -4.945275 34 1 0 -2.030023 2.056920 -3.280333 35 1 0 -0.861650 2.388238 -2.022820 36 1 0 -2.174007 1.250764 -1.743374 37 1 0 -1.594041 -1.727359 -2.217056 38 1 0 -0.833785 -2.196895 -3.724533 39 1 0 -2.289508 -1.228127 -3.743100 40 1 0 2.087643 -0.128473 3.946962 41 1 0 0.450767 -0.775060 3.903905 42 1 0 0.714523 0.980024 3.888190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364143 0.000000 3 N 2.363833 1.343725 0.000000 4 C 2.717741 2.320517 1.344623 0.000000 5 C 2.374984 2.711882 2.360224 1.362781 0.000000 6 C 1.402795 2.408167 2.791392 2.412976 1.406668 7 C 2.578260 3.821330 4.304766 3.793078 2.533562 8 Si 3.967145 5.032795 5.263125 4.512116 3.260626 9 C 5.015388 5.818308 5.617250 4.506099 3.357085 10 C 5.478836 6.680430 7.067654 6.371096 5.085974 11 C 3.960941 4.756749 4.991769 4.496663 3.631877 12 Si 3.250504 4.606012 5.507109 5.365282 4.279015 13 C 5.031013 6.381309 7.167289 6.825310 5.596190 14 C 3.288728 4.409302 5.476198 5.649361 4.856669 15 C 3.755358 4.974843 6.007977 6.074909 5.150279 16 C 3.726379 2.454974 1.495386 2.473221 3.735623 17 H 1.064109 2.086722 3.306832 3.780419 3.360009 18 H 2.130330 1.069617 2.059356 3.269965 3.780471 19 H 3.785416 3.270242 2.061390 1.068669 2.129254 20 H 3.357546 3.776806 3.309013 2.091281 1.066458 21 H 3.253562 4.380165 4.693745 4.011980 2.724506 22 H 6.004227 6.823962 6.623936 5.514950 4.415630 23 H 4.942840 5.511039 5.093876 3.912500 2.998532 24 H 5.235820 6.055590 5.828339 4.659640 3.477888 25 H 6.254622 7.370044 7.651671 6.892136 5.667356 26 H 5.963213 7.199484 7.558513 6.785364 5.442658 27 H 5.544750 6.801566 7.372751 6.851080 5.605049 28 H 5.040219 5.774029 5.910744 5.343122 4.523163 29 H 3.833119 4.682887 5.177596 4.946886 4.154271 30 H 3.632444 4.151481 4.187242 3.702461 3.089982 31 H 5.645285 6.975731 7.883738 7.673786 6.507203 32 H 5.609440 6.968255 7.674310 7.219383 5.925587 33 H 5.271435 6.568184 7.237729 6.795866 5.560102 34 H 4.371785 5.470198 6.551051 6.718413 5.890238 35 H 3.246217 4.232923 5.144468 5.250741 4.519748 36 H 3.054516 3.993417 5.206296 5.630078 5.044875 37 H 3.231110 4.283657 5.370989 5.617480 4.892125 38 H 4.403827 5.605012 6.503610 6.423843 5.426851 39 H 4.556418 5.730102 6.860973 7.029075 6.140709 40 H 4.466908 3.323509 2.106042 2.546108 3.906126 41 H 4.005544 2.693381 2.109791 3.211187 4.375257 42 H 4.072961 2.800322 2.111197 3.101492 4.288642 6 7 8 9 10 6 C 0.000000 7 C 1.516439 0.000000 8 Si 2.810394 1.971746 0.000000 9 C 3.658458 3.162065 1.892297 0.000000 10 C 4.458209 3.223762 1.879812 3.018187 0.000000 11 C 3.241522 3.130738 1.884024 3.078341 3.069277 12 Si 2.964355 1.936828 3.234679 4.818168 3.595970 13 C 4.481397 3.098581 3.895939 5.219419 3.429183 14 C 3.578162 3.153829 4.908566 6.286396 5.469386 15 C 3.816672 3.160165 3.705356 5.571587 3.841987 16 C 4.286675 5.799712 6.691612 6.916048 8.516279 17 H 2.153964 2.822786 4.295829 5.625816 5.532276 18 H 3.387796 4.704302 5.956514 6.853908 7.521257 19 H 3.391946 4.661151 5.161805 4.788231 7.026899 20 H 2.153425 2.737220 3.046857 2.584329 4.809474 21 H 2.113460 1.092286 2.491172 3.110137 3.556238 22 H 4.677697 4.061704 2.466348 1.088268 2.982761 23 H 3.656449 3.610300 2.529069 1.086486 3.945097 24 H 3.833129 3.233469 2.521274 1.088426 3.456829 25 H 5.209892 4.130808 2.436331 3.152108 1.089249 26 H 4.864601 3.482760 2.502504 3.213819 1.086351 27 H 4.746372 3.500051 2.531076 4.004814 1.083779 28 H 4.285511 4.076977 2.466788 3.291907 3.187233 29 H 3.448918 3.327450 2.511404 4.041453 3.361785 30 H 3.005056 3.388740 2.510860 3.269259 4.026086 31 H 5.306972 4.032830 4.895435 6.295572 4.308722 32 H 4.905303 3.429391 3.641417 4.926407 2.688182 33 H 4.604923 3.243979 4.206335 5.194819 3.896047 34 H 4.621613 4.012180 5.650177 7.050984 5.910983 35 H 3.437192 3.177718 5.100341 6.203659 5.852993 36 H 3.753607 3.693528 5.394617 6.848593 6.095926 37 H 3.594819 3.387821 3.983939 5.800087 4.502809 38 H 4.223702 3.434091 3.364745 5.249986 3.176062 39 H 4.769114 4.088277 4.721617 6.581727 4.605818 40 H 4.753413 6.235144 6.922396 6.866680 8.791518 41 H 4.745125 6.249753 7.033496 7.425676 8.815433 42 H 4.745613 6.217617 7.346178 7.590851 9.136080 11 12 13 14 15 11 C 0.000000 12 Si 4.116486 0.000000 13 C 5.220793 1.881742 0.000000 14 C 5.662357 1.898382 3.003029 0.000000 15 C 3.773306 1.883782 3.121392 3.074817 0.000000 16 C 6.252846 6.942967 8.630014 6.743438 7.344357 17 H 4.282199 2.789837 4.640711 2.592103 3.083413 18 H 5.540594 5.180019 7.001245 4.713791 5.350578 19 H 5.139981 6.342819 7.705562 6.656858 7.082658 20 H 3.738219 4.649169 5.671239 5.434059 5.643880 21 H 3.987897 2.496478 3.123228 3.425702 4.058946 22 H 3.464971 5.526180 5.701714 7.129574 6.120054 23 H 3.146882 5.417442 6.078793 6.746227 6.079071 24 H 4.011395 4.890468 5.079566 6.193727 5.969749 25 H 3.205784 4.636514 4.483056 6.521095 4.657814 26 H 4.028158 3.803532 3.149410 5.564199 4.435013 27 H 3.335619 3.297155 3.100028 5.175174 3.164183 28 H 1.088441 5.009287 5.892256 6.656303 4.537316 29 H 1.086309 3.813554 5.055151 5.297098 3.021201 30 H 1.087086 4.627886 5.930009 5.933352 4.404021 31 H 6.060991 2.456195 1.088656 3.091946 3.350082 32 H 4.992358 2.537065 1.081703 3.991396 3.363035 33 H 5.757916 2.487531 1.088979 3.231935 4.060627 34 H 6.495319 2.471267 2.942869 1.087995 3.509002 35 H 6.012535 2.520198 3.459653 1.088171 3.987983 36 H 5.811800 2.546511 3.930631 1.086877 3.131874 37 H 3.621444 2.514123 4.075596 3.338527 1.088277 38 H 3.306511 2.517715 3.361385 4.041568 1.085539 39 H 4.819872 2.463321 3.318841 3.206362 1.088545 40 H 6.492845 7.586516 9.194676 7.538191 8.046544 41 H 6.323908 7.242018 9.019372 7.071684 7.372793 42 H 7.079805 7.231309 8.882398 6.755260 7.769978 16 17 18 19 20 16 C 0.000000 17 H 4.541588 0.000000 18 H 2.585935 2.425272 0.000000 19 H 2.619120 4.847169 4.115685 0.000000 20 H 4.564077 4.272390 4.844450 2.432007 0.000000 21 H 6.153766 3.580710 5.299359 4.751424 2.647356 22 H 7.888885 6.556049 7.842910 5.730774 3.637574 23 H 6.264763 5.702214 6.551487 4.023817 2.187435 24 H 7.130489 5.852999 7.109515 4.898019 2.576685 25 H 9.048165 6.375937 8.223919 7.450768 5.300678 26 H 9.029438 6.021173 8.070929 7.404749 5.049800 27 H 8.822180 5.395510 7.533209 7.610227 5.506159 28 H 7.092617 5.356467 6.542611 5.856591 4.469078 29 H 6.419761 3.903395 5.309889 5.717838 4.471233 30 H 5.344002 4.160498 4.950336 4.271654 3.301920 31 H 9.309426 5.082917 7.471680 8.597537 6.668802 32 H 9.161315 5.296570 7.648572 8.048394 5.870679 33 H 8.686261 5.015123 7.244625 7.605037 5.526604 34 H 7.791881 3.623189 5.704429 7.712907 6.398926 35 H 6.372710 2.828326 4.608632 6.191186 5.058589 36 H 6.350642 2.149207 4.073796 6.671410 5.787344 37 H 6.609331 2.527328 4.545583 6.638441 5.541132 38 H 7.857383 3.907978 6.067856 7.366413 5.779249 39 H 8.147044 3.724429 5.965192 8.059260 6.658406 40 H 1.077647 5.380523 3.617915 2.238803 4.539025 41 H 1.078973 4.682961 2.526621 3.438677 5.257546 42 H 1.079529 4.788616 2.724716 3.254030 5.119125 21 22 23 24 25 21 H 0.000000 22 H 4.030172 0.000000 23 H 3.639843 1.741832 0.000000 24 H 2.806846 1.746570 1.764773 0.000000 25 H 4.470354 2.759487 4.000883 3.757504 0.000000 26 H 3.493840 3.144689 4.265080 3.319716 1.748791 27 H 3.997892 4.033256 4.864923 4.450819 1.747245 28 H 4.839775 3.339088 3.351731 4.334349 2.945044 29 H 4.333336 4.438673 4.187227 4.893502 3.614342 30 H 4.204340 3.805842 2.979193 4.175945 4.171495 31 H 4.110381 6.754633 7.145927 6.167243 5.315929 32 H 3.499338 5.215088 5.877230 4.873867 3.660748 33 H 2.892378 5.721619 6.061822 4.830102 4.938103 34 H 4.174120 7.823956 7.610119 6.902016 6.979498 35 H 3.161801 7.121999 6.602465 5.961335 6.908525 36 H 4.156103 7.719532 7.188314 6.869765 7.096302 37 H 4.397760 6.421842 6.123885 6.284748 5.228831 38 H 4.337982 5.627964 5.811045 5.771337 3.841083 39 H 4.883507 7.094172 7.137591 6.924373 5.417197 40 H 6.505513 7.792200 6.091270 7.073252 9.236852 41 H 6.755170 8.350402 6.771577 7.766280 9.305115 42 H 6.469080 8.608876 7.006789 7.683072 9.751381 26 27 28 29 30 26 H 0.000000 27 H 1.758261 0.000000 28 H 4.187908 3.505765 0.000000 29 H 4.371793 3.272057 1.749965 0.000000 30 H 4.899824 4.369809 1.748688 1.757412 0.000000 31 H 4.052128 3.783817 6.726762 5.748226 6.788443 32 H 2.327263 2.319242 5.487919 4.888357 5.834005 33 H 3.380109 3.829083 6.449126 5.752390 6.372416 34 H 5.891430 5.506510 7.433894 6.079969 6.870751 35 H 5.841153 5.742532 7.035076 5.815205 6.159202 36 H 6.342189 5.736885 6.834510 5.316800 5.977053 37 H 5.210860 3.942487 4.456000 2.750718 4.037947 38 H 3.912121 2.381951 3.865633 2.546747 4.131792 39 H 5.094829 3.780331 5.519752 4.008225 5.466537 40 H 9.286560 9.207970 7.233847 6.812714 5.513012 41 H 9.429875 9.032867 7.122117 6.364377 5.397832 42 H 9.570998 9.415798 7.978120 7.202990 6.236961 31 32 33 34 35 31 H 0.000000 32 H 1.746936 0.000000 33 H 1.748573 1.754785 0.000000 34 H 2.662627 3.980686 3.159171 0.000000 35 H 3.698820 4.470081 3.351177 1.748201 0.000000 36 H 3.945932 4.848525 4.282790 1.741511 1.759039 37 H 4.338099 4.378336 4.922666 3.954923 4.184766 38 H 3.691973 3.246142 4.350011 4.441086 4.890812 39 H 3.183345 3.624038 4.316283 3.327615 4.251616 40 H 9.952286 9.655281 9.196608 8.600286 7.118319 41 H 9.648182 9.525014 9.193921 8.110962 6.845068 42 H 9.499124 9.514611 8.864146 7.751126 6.277533 36 37 38 39 40 36 H 0.000000 37 H 3.070823 0.000000 38 H 4.196134 1.752410 0.000000 39 H 3.187028 1.749777 1.748710 0.000000 40 H 7.241815 7.355702 8.465515 8.916599 0.000000 41 H 6.548676 6.523363 7.865415 8.135789 1.760480 42 H 6.334936 7.066358 8.393069 8.493334 1.765695 41 42 41 H 0.000000 42 H 1.774862 0.000000 Interatomic angles: C1-C2-N3=121.6048 C2-N3-C4=119.35 N3-C4-C5=121.3276 C2-C1-C6=120.9892 C1-C6-C7=124.0148 C6-C7-Si8=106.6251 C7-Si8-C9=109.819 C7-Si8-C10=113.6284 C9-Si8-C10=106.2851 C7-Si8-C11=108.5548 C9-Si8-C11=109.208 C10-Si8-C11=109.2667 C6-C7-Si12=117.7655 Si8-C7-Si12=111.6999 C7-Si12-C13=108.4672 C7-Si12-C14=110.6345 C13-Si12-C14=105.2013 C7-Si12-C15=111.6038 C13-Si12-C15=111.9799 C14-Si12-C15=108.7753 C2-N3-C16=119.6013 C4-N3-C16=121.0237 C2-C1-H17=117.9605 C6-C1-H17=121.0398 C1-C2-H18=121.6977 N3-C2-H18=116.6929 N3-C4-H19=116.8777 C5-C4-H19=121.7912 C4-C5-H20=118.3206 C6-C7-H21=107.099 Si8-C7-H21=105.1408 Si12-C7-H21=107.7227 Si8-C9-H22=108.6598 Si8-C9-H23=113.4291 H22-C9-H23=106.4386 Si8-C9-H24=112.7259 H22-C9-H24=106.719 H23-C9-H24=108.4704 Si8-C10-H25=107.2671 Si8-C10-H26=112.2829 H25-C10-H26=106.9928 Si8-C10-H27=114.6294 H25-C10-H27=107.0389 H26-C10-H27=108.2329 Si8-C11-H28=109.2298 Si8-C11-H29=112.6685 H28-C11-H29=107.1576 Si8-C11-H30=112.5843 H28-C11-H30=106.989 H29-C11-H30=107.9191 Si12-C13-H31=108.5992 Si12-C13-H32=115.0807 H31-C13-H32=107.202 Si12-C13-H33=110.8842 H31-C13-H33=106.8291 H32-C13-H33=107.8798 Si12-C14-H34=108.6292 Si12-C14-H35=112.2355 H34-C14-H35=106.9005 Si12-C14-H36=114.3214 H34-C14-H36=106.402 H35-C14-H36=107.9452 Si12-C15-H37=112.7842 Si12-C15-H38=113.2107 H37-C15-H38=107.4418 Si12-C15-H39=108.9879 H37-C15-H39=106.9932 H38-C15-H39=107.0937 N3-C16-H40=108.7859 N3-C16-H41=109.0049 H40-C16-H41=109.4351 N3-C16-H42=109.0836 H40-C16-H42=109.8741 H41-C16-H42=110.6245 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.508901 -1.140323 0.306056 2 6 0 -2.861619 -1.161229 0.480983 3 7 0 -3.646857 -0.173887 0.018215 4 6 0 -3.090632 0.853261 -0.647813 5 6 0 -1.744080 0.923510 -0.845392 6 6 0 -0.880535 -0.064540 -0.338678 7 6 0 0.602547 -0.011531 -0.650522 8 14 0 1.280054 1.674539 0.114943 9 6 0 0.784615 3.126704 -0.992552 10 6 0 3.153231 1.737183 0.259784 11 6 0 0.516438 1.907749 1.821415 12 14 0 1.690010 -1.525175 -0.123634 13 6 0 3.329268 -1.430110 -1.042736 14 6 0 0.893617 -3.151610 -0.693125 15 6 0 1.931261 -1.589399 1.743532 16 6 0 -5.127042 -0.253331 0.215502 17 1 0 -0.943467 -1.955750 0.690363 18 1 0 -3.351132 -1.969752 0.981731 19 1 0 -3.754432 1.602455 -1.022152 20 1 0 -1.357453 1.742186 -1.408972 21 1 0 0.699285 0.106966 -1.732044 22 1 0 1.467317 3.953912 -0.808237 23 1 0 -0.214840 3.502207 -0.791208 24 1 0 0.857339 2.890958 -2.052650 25 1 0 3.411690 2.700982 0.696538 26 1 0 3.643200 1.685732 -0.708431 27 1 0 3.582660 0.973846 0.898129 28 1 0 0.930806 2.803586 2.280196 29 1 0 0.726357 1.078425 2.490910 30 1 0 -0.561734 2.040879 1.781684 31 1 0 3.876034 -2.356302 -0.874248 32 1 0 3.976766 -0.617249 -0.742598 33 1 0 3.168075 -1.350065 -2.116740 34 1 0 1.683379 -3.866333 -0.914893 35 1 0 0.313030 -3.028589 -1.605210 36 1 0 0.254420 -3.621285 0.049932 37 1 0 0.991089 -1.651999 2.288054 38 1 0 2.477218 -0.736237 2.133969 39 1 0 2.505054 -2.479283 1.996114 40 1 0 -5.567999 0.682783 -0.085448 41 1 0 -5.333417 -0.428032 1.260046 42 1 0 -5.521162 -1.055926 -0.389389 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5708284 0.3077527 0.2347902 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1427.9427315182 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.66427123 A.U. after 10 cycles Convg = 0.6874D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000762109 -0.012038681 -0.000839231 2 6 0.000037721 0.000001496 0.000008911 3 7 -0.000297343 0.000203524 -0.000017156 4 6 0.000035832 -0.000075393 0.000017928 5 6 0.000061902 -0.000030908 0.000082095 6 6 0.001120899 0.023035869 0.001510043 7 6 -0.001178428 -0.018986477 -0.001325710 8 14 -0.000010687 0.000000203 0.000057168 9 6 0.000029835 -0.000002270 -0.000064374 10 6 0.000004455 -0.000010174 0.000004260 11 6 0.000019327 -0.000018884 -0.000025258 12 14 0.000602426 0.008035760 0.000524171 13 6 -0.000000544 -0.000025140 0.000003035 14 6 -0.000001894 0.000023108 -0.000041190 15 6 -0.000028494 0.000028720 -0.000018247 16 6 0.000216355 -0.000159159 0.000010177 17 1 0.000024808 -0.000016347 0.000037707 18 1 0.000020000 0.000015610 -0.000037093 19 1 0.000012114 0.000011010 0.000028907 20 1 -0.000018825 -0.000015368 0.000043978 21 1 0.000093591 -0.000044734 0.000023887 22 1 -0.000007207 0.000002127 -0.000005646 23 1 0.000042482 -0.000000710 -0.000042293 24 1 0.000010814 -0.000014061 0.000000399 25 1 0.000000772 0.000004233 -0.000009343 26 1 -0.000003269 -0.000008007 0.000010628 27 1 -0.000033321 -0.000011307 0.000004072 28 1 -0.000002541 0.000002617 -0.000005400 29 1 0.000006517 0.000004111 -0.000008663 30 1 0.000004972 0.000007145 0.000001380 31 1 -0.000003725 -0.000023425 -0.000012726 32 1 0.000021102 0.000028548 0.000013849 33 1 -0.000034617 0.000021151 0.000004255 34 1 -0.000008471 -0.000005285 0.000000277 35 1 -0.000003418 0.000000408 -0.000003685 36 1 0.000023543 0.000019278 0.000015246 37 1 0.000009053 -0.000011860 0.000011738 38 1 0.000006407 0.000008566 0.000014524 39 1 -0.000005022 -0.000017209 0.000018198 40 1 0.000049325 0.000066778 0.000032510 41 1 -0.000038887 0.000049795 -0.000026779 42 1 -0.000015451 -0.000054660 0.000003453 ------------------------------------------------------------------- Cartesian Forces: Max 0.023035869 RMS 0.002967458 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000147( 1) 3 N 2 0.000096( 2) 1 0.000581( 42) 4 C 3 -0.000006( 3) 2 0.000719( 43) 1 -0.000368( 82) 0 5 C 4 -0.000124( 4) 3 0.000185( 44) 2 -0.000101( 83) 0 6 C 1 -0.000045( 5) 2 0.000420( 45) 3 -0.000154( 84) 0 7 C 6 0.000181( 6) 1 -0.000052( 46) 2 -0.000047( 85) 0 8 Si 7 0.000094( 7) 6 0.000608( 47) 1 -0.000005( 86) 0 9 C 8 0.000052( 8) 7 0.000325( 48) 6 -0.000418( 87) 0 10 C 8 -0.000002( 9) 7 -0.000026( 49) 6 -0.000158( 88) 0 11 C 8 -0.000024( 10) 7 0.000140( 50) 6 0.000031( 89) 0 12 Si 7 -0.000053( 11) 6 -0.000068( 51) 1 0.026189( 90) 0 13 C 12 -0.000011( 12) 7 0.000050( 52) 6 -0.000109( 91) 0 14 C 12 0.000010( 13) 7 0.000006( 53) 6 0.000203( 92) 0 15 C 12 0.000002( 14) 7 -0.000061( 54) 6 0.000090( 93) 0 16 C 3 0.000011( 15) 2 0.000510( 55) 1 0.000273( 94) 0 17 H 1 -0.000040( 16) 2 -0.000043( 56) 3 -0.000029( 95) 0 18 H 2 -0.000036( 17) 1 -0.000043( 57) 6 -0.000027( 96) 0 19 H 4 0.000027( 18) 3 -0.000035( 58) 2 -0.000019( 97) 0 20 H 5 -0.000037( 19) 4 -0.000062( 59) 3 0.000026( 98) 0 21 H 7 0.000012( 20) 6 -0.000054( 60) 1 0.000202( 99) 0 22 H 9 -0.000002( 21) 8 -0.000015( 61) 7 0.000011( 100) 0 23 H 9 -0.000027( 22) 8 0.000100( 62) 7 0.000041( 101) 0 24 H 9 -0.000010( 23) 8 0.000028( 63) 7 -0.000010( 102) 0 25 H 10 -0.000001( 24) 8 0.000019( 64) 7 -0.000009( 103) 0 26 H 10 -0.000013( 25) 8 -0.000008( 65) 7 0.000001( 104) 0 27 H 10 0.000032( 26) 8 -0.000028( 66) 7 -0.000012( 105) 0 28 H 11 -0.000002( 27) 8 -0.000008( 67) 7 -0.000010( 106) 0 29 H 11 -0.000006( 28) 8 -0.000016( 68) 7 0.000011( 107) 0 30 H 11 0.000003( 29) 8 -0.000017( 69) 7 -0.000002( 108) 0 31 H 13 0.000004( 30) 12 0.000006( 70) 7 -0.000052( 109) 0 32 H 13 -0.000017( 31) 12 0.000017( 71) 7 -0.000061( 110) 0 33 H 13 -0.000001( 32) 12 -0.000010( 72) 7 -0.000078( 111) 0 34 H 14 0.000002( 33) 12 0.000001( 73) 7 0.000019( 112) 0 35 H 14 -0.000003( 34) 12 0.000004( 74) 7 0.000006( 113) 0 36 H 14 -0.000011( 35) 12 0.000025( 75) 7 0.000055( 114) 0 37 H 15 0.000013( 36) 12 0.000001( 76) 7 -0.000027( 115) 0 38 H 15 -0.000010( 37) 12 -0.000015( 77) 7 0.000025( 116) 0 39 H 15 -0.000007( 38) 12 0.000043( 78) 7 -0.000026( 117) 0 40 H 16 0.000048( 39) 3 0.000035( 79) 2 0.000141( 118) 0 41 H 16 -0.000022( 40) 3 -0.000038( 80) 2 -0.000120( 119) 0 42 H 16 -0.000042( 41) 3 0.000036( 81) 2 0.000065( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.026189470 RMS 0.002395259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 26 out of a maximum of 130 on scan point 20 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 14 15 18 19 20 22 23 25 26 Eigenvalues --- 0.00012 0.00197 0.00261 0.00322 0.00550 Eigenvalues --- 0.00800 0.01715 0.03633 0.04139 0.04218 Eigenvalues --- 0.05484 0.06655 0.07841 0.07995 0.08105 Eigenvalues --- 0.08219 0.08323 0.08398 0.08510 0.08957 Eigenvalues --- 0.09150 0.09292 0.09586 0.09739 0.10035 Eigenvalues --- 0.10702 0.11809 0.13116 0.13848 0.16196 Eigenvalues --- 0.17259 0.17803 0.18321 0.18518 0.18756 Eigenvalues --- 0.18958 0.19594 0.19905 0.20049 0.20198 Eigenvalues --- 0.20677 0.21796 0.22054 0.22764 0.23274 Eigenvalues --- 0.23633 0.24513 0.27148 0.28438 0.29526 Eigenvalues --- 0.30043 0.30193 0.30374 0.30751 0.31204 Eigenvalues --- 0.31728 0.31766 0.32015 0.32518 0.32720 Eigenvalues --- 0.33151 0.33351 0.33395 0.33730 0.33931 Eigenvalues --- 0.34158 0.34266 0.34730 0.35118 0.35188 Eigenvalues --- 0.35686 0.36403 0.36625 0.37472 0.37624 Eigenvalues --- 0.38190 0.38398 0.38414 0.38430 0.38466 Eigenvalues --- 0.38500 0.38529 0.38564 0.38625 0.38641 Eigenvalues --- 0.38694 0.38877 0.39140 0.39290 0.39414 Eigenvalues --- 0.39561 0.39999 0.40221 0.40631 0.40833 Eigenvalues --- 0.41177 0.41256 0.41309 0.41386 0.41611 Eigenvalues --- 0.43375 0.44761 0.46813 0.47276 0.49134 Eigenvalues --- 0.51396 0.51789 0.54091 0.56301 0.58334 Eigenvalues --- 0.61628 0.68763 0.74536 0.79360 0.83983 Eigenvalues --- 1.16579 2.15774 3.50443 24.157771000.00000 RFO step: Lambda=-5.76383709D-06. Quartic linear search produced a step of 0.05504. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57786 0.00015 -0.00002 -0.00003 -0.00005 2.57781 r2 2.53927 0.00010 0.00003 0.00003 0.00005 2.53932 r3 2.54097 -0.00001 -0.00003 -0.00006 -0.00009 2.54088 r4 2.57528 -0.00012 0.00002 0.00004 0.00006 2.57534 r5 2.65090 -0.00004 0.00003 0.00005 0.00008 2.65098 r6 2.86566 0.00018 -0.00001 0.00016 0.00015 2.86581 r7 3.72606 0.00009 -0.00002 0.00014 0.00012 3.72618 r8 3.57592 0.00005 0.00000 0.00006 0.00006 3.57599 r9 3.55233 0.00000 -0.00001 0.00003 0.00003 3.55236 r10 3.56029 -0.00002 0.00000 -0.00009 -0.00009 3.56020 r11 3.66008 -0.00005 0.00001 0.00015 0.00016 3.66023 r12 3.55598 -0.00001 0.00001 0.00003 0.00003 3.55601 r13 3.58742 0.00001 0.00001 -0.00010 -0.00009 3.58733 r14 3.55983 0.00000 0.00000 0.00007 0.00007 3.55990 r15 2.82587 0.00001 0.00000 -0.00004 -0.00004 2.82583 r16 2.01087 -0.00004 0.00000 -0.00002 -0.00001 2.01086 r17 2.02128 -0.00004 0.00001 0.00000 0.00001 2.02129 r18 2.01949 0.00003 0.00000 -0.00001 -0.00001 2.01948 r19 2.01531 -0.00004 0.00000 -0.00007 -0.00007 2.01524 r20 2.06412 0.00001 0.00000 0.00000 0.00000 2.06412 r21 2.05653 0.00000 0.00000 -0.00001 -0.00002 2.05651 r22 2.05316 -0.00003 0.00000 -0.00001 -0.00001 2.05315 r23 2.05683 -0.00001 0.00000 0.00000 0.00000 2.05683 r24 2.05838 0.00000 0.00000 -0.00001 -0.00001 2.05838 r25 2.05291 -0.00001 0.00000 -0.00004 -0.00004 2.05287 r26 2.04805 0.00003 0.00000 0.00004 0.00004 2.04808 r27 2.05685 0.00000 0.00000 0.00000 0.00000 2.05685 r28 2.05283 -0.00001 0.00000 0.00004 0.00004 2.05286 r29 2.05429 0.00000 0.00000 -0.00002 -0.00002 2.05427 r30 2.05726 0.00000 0.00000 0.00000 -0.00001 2.05726 r31 2.04412 -0.00002 0.00001 -0.00004 -0.00003 2.04409 r32 2.05787 0.00000 0.00000 -0.00001 -0.00001 2.05786 r33 2.05601 0.00000 0.00000 0.00003 0.00003 2.05604 r34 2.05634 0.00000 0.00000 -0.00002 -0.00002 2.05632 r35 2.05390 -0.00001 0.00000 -0.00002 -0.00001 2.05389 r36 2.05655 0.00001 0.00000 0.00000 0.00000 2.05655 r37 2.05137 -0.00001 0.00000 -0.00001 -0.00001 2.05136 r38 2.05705 -0.00001 0.00000 -0.00001 -0.00001 2.05704 r39 2.03646 0.00005 -0.00001 0.00000 -0.00001 2.03645 r40 2.03896 -0.00002 0.00001 0.00014 0.00015 2.03912 r41 2.04001 -0.00004 -0.00001 -0.00014 -0.00015 2.03987 a1 2.12240 0.00058 0.00000 -0.00004 -0.00004 2.12236 a2 2.08305 0.00072 0.00000 -0.00001 0.00000 2.08305 a3 2.11757 0.00018 0.00000 0.00007 0.00007 2.11764 a4 2.11166 0.00042 0.00000 0.00006 0.00006 2.11172 a5 2.16447 -0.00005 -0.00004 -0.00038 -0.00042 2.16405 a6 1.86096 0.00061 0.00000 0.00007 0.00007 1.86102 a7 1.91670 0.00032 -0.00001 0.00012 0.00011 1.91681 a8 1.98319 -0.00003 -0.00002 0.00004 0.00002 1.98321 a9 1.89464 0.00014 0.00000 0.00022 0.00022 1.89486 a10 2.05540 -0.00007 0.00004 0.00054 0.00058 2.05598 a11 1.89311 0.00005 -0.00003 0.00025 0.00022 1.89333 a12 1.93094 0.00001 -0.00002 0.00022 0.00020 1.93113 a13 1.94785 -0.00006 0.00003 0.00023 0.00027 1.94812 a14 2.08744 0.00051 -0.00009 0.00001 -0.00008 2.08735 a15 2.05880 -0.00004 0.00001 0.00000 0.00001 2.05881 a16 2.12403 -0.00004 0.00002 0.00006 0.00008 2.12411 a17 2.03990 -0.00003 0.00001 -0.00001 0.00000 2.03991 a18 2.06508 -0.00006 -0.00001 -0.00013 -0.00014 2.06494 a19 1.86923 -0.00005 0.00000 0.00001 0.00001 1.86924 a20 1.89647 -0.00002 0.00001 -0.00008 -0.00006 1.89641 a21 1.97971 0.00010 -0.00003 0.00022 0.00019 1.97990 a22 1.96744 0.00003 0.00001 -0.00006 -0.00005 1.96738 a23 1.87216 0.00002 0.00001 -0.00005 -0.00004 1.87212 a24 1.95971 -0.00001 0.00000 0.00019 0.00019 1.95990 a25 2.00066 -0.00003 -0.00001 -0.00016 -0.00017 2.00049 a26 1.90642 -0.00001 0.00000 -0.00002 -0.00002 1.90640 a27 1.96644 -0.00002 0.00001 -0.00043 -0.00043 1.96601 a28 1.96497 -0.00002 -0.00001 0.00032 0.00031 1.96528 a29 1.89541 0.00001 0.00001 -0.00013 -0.00013 1.89529 a30 2.00854 0.00002 -0.00005 -0.00009 -0.00014 2.00840 a31 1.93529 -0.00001 0.00005 0.00028 0.00033 1.93562 a32 1.89594 0.00000 0.00001 -0.00001 0.00001 1.89594 a33 1.95888 0.00000 0.00002 -0.00028 -0.00025 1.95863 a34 1.99529 0.00003 -0.00004 0.00030 0.00026 1.99554 a35 1.96846 0.00000 0.00001 0.00020 0.00021 1.96867 a36 1.97590 -0.00001 -0.00001 0.00008 0.00007 1.97597 a37 1.90220 0.00004 -0.00002 -0.00020 -0.00021 1.90198 a38 1.89867 0.00004 0.00000 0.00006 0.00005 1.89873 a39 1.90249 -0.00004 0.00002 0.00020 0.00022 1.90272 a40 1.90387 0.00004 -0.00002 -0.00023 -0.00024 1.90362 d1 0.01406 -0.00037 -0.00001 -0.00020 -0.00021 0.01385 d2 -0.01767 -0.00010 0.00001 0.00039 0.00039 -0.01727 d3 0.02768 -0.00015 0.00000 -0.00002 -0.00002 0.02766 d4 3.21450 -0.00005 0.00000 0.00030 0.00030 3.21480 d6 4.94282 -0.00042 0.00021 -0.00077 -0.00056 4.94226 d7 2.86793 -0.00016 0.00022 -0.00065 -0.00044 2.86749 d8 0.74235 0.00003 0.00018 -0.00013 0.00006 0.74241 d10 2.86163 -0.00011 -0.00005 0.00009 0.00004 2.86167 d11 0.85612 0.00020 -0.00010 0.00053 0.00043 0.85655 d12 5.02280 0.00009 -0.00010 0.00007 -0.00002 5.02277 d13 3.12423 0.00027 0.00023 0.00542 0.00566 3.12989 d14 3.14887 -0.00003 0.00003 0.00021 0.00023 3.14911 d15 3.15521 -0.00003 -0.00001 -0.00026 -0.00027 3.15494 d16 3.11239 -0.00002 0.00000 0.00025 0.00025 3.11265 d17 3.10562 0.00003 -0.00002 -0.00024 -0.00026 3.10536 d18 8.40304 0.00020 -0.00003 0.00080 0.00078 8.40382 d19 3.53621 0.00001 0.00012 0.00039 0.00051 3.53672 d20 1.47401 0.00004 0.00012 0.00044 0.00055 1.47456 d21 5.59702 -0.00001 0.00013 0.00030 0.00043 5.59745 d22 3.14804 -0.00001 -0.00020 -0.00101 -0.00122 3.14683 d23 1.10137 0.00000 -0.00021 -0.00108 -0.00130 1.10007 d24 5.21957 -0.00001 -0.00021 -0.00118 -0.00139 5.21818 d25 3.08019 -0.00001 0.00010 0.00257 0.00267 3.08287 d26 1.00386 0.00001 0.00010 0.00285 0.00294 1.00680 d27 5.15192 0.00000 0.00010 0.00287 0.00297 5.15489 d28 3.29837 -0.00005 0.00050 0.00477 0.00527 3.30364 d29 1.20164 -0.00006 0.00053 0.00495 0.00548 1.20712 d30 5.34193 -0.00008 0.00053 0.00476 0.00530 5.34723 d31 2.58492 0.00002 -0.00030 0.00401 0.00372 2.58864 d32 0.52569 0.00001 -0.00032 0.00413 0.00381 0.52950 d33 4.65566 0.00006 -0.00032 0.00413 0.00381 4.65946 d34 1.02282 -0.00003 -0.00014 -0.00101 -0.00115 1.02167 d35 -1.11113 0.00002 -0.00016 -0.00115 -0.00131 -1.11245 d36 3.09400 -0.00003 -0.00014 -0.00109 -0.00123 3.09277 d37 -3.28682 0.00014 0.00316 0.04439 0.04755 -3.23928 d38 0.91476 -0.00012 0.00310 0.04281 0.04591 0.96067 d39 -1.19514 0.00007 0.00306 0.04296 0.04601 -1.14913 d5 10.36044 0.00000 -0.00003 0.00086 0.00082 10.36126 d9 6.28319 0.02619 0.00000 0.00000 0.00000 6.28319 Item Value Threshold Converged? Maximum Force 0.000719 0.002500 YES RMS Force 0.000147 0.001667 YES Maximum Displacement 0.047546 0.010000 NO RMS Displacement 0.007464 0.006667 NO Predicted change in Energy=-2.891646D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.364116( 1) 3 3 N 2 1.343753( 2) 1 121.602( 42) 4 4 C 3 1.344574( 3) 2 119.350( 43) 1 0.793( 82) 0 5 5 C 4 1.362812( 4) 3 121.332( 44) 2 -0.990( 83) 0 6 6 C 1 1.402837( 5) 2 120.993( 45) 3 1.585( 84) 0 7 7 C 6 1.516520( 6) 1 123.991( 46) 2 184.195( 85) 0 8 8 Si 7 1.971807( 7) 6 106.629( 47) 1 593.657( 86) 0 9 9 C 8 1.892330( 8) 7 109.825( 48) 6 283.171( 87) 0 10 10 C 8 1.879826( 9) 7 113.629( 49) 6 164.295( 88) 0 11 11 C 8 1.883976( 10) 7 108.567( 50) 6 42.537( 89) 0 12 12 Si 7 1.936913( 11) 6 117.799( 51) 1 360.000( 90) 0 13 13 C 12 1.881760( 12) 7 108.480( 52) 6 163.962( 91) 0 14 14 C 12 1.898334( 13) 7 110.646( 53) 6 49.077( 92) 0 15 15 C 12 1.883819( 14) 7 111.619( 54) 6 287.784( 93) 0 16 16 C 3 1.495364( 15) 2 119.596( 55) 1 179.330( 94) 0 17 17 H 1 1.064101( 16) 2 117.961( 56) 3 180.430( 95) 0 18 18 H 2 1.069621( 17) 1 121.702( 57) 6 180.765( 96) 0 19 19 H 4 1.068662( 18) 3 116.878( 58) 2 178.341( 97) 0 20 20 H 5 1.066420( 19) 4 118.312( 59) 3 177.924( 98) 0 21 21 H 7 1.092285( 20) 6 107.099( 60) 1 481.503( 99) 0 22 22 H 9 1.088260( 21) 8 108.656( 61) 7 202.639(100) 0 23 23 H 9 1.086479( 22) 8 113.440( 62) 7 84.486(101) 0 24 24 H 9 1.088426( 23) 8 112.723( 63) 7 320.710(102) 0 25 25 H 10 1.089246( 24) 8 107.265( 64) 7 180.300(103) 0 26 26 H 10 1.086332( 25) 8 112.294( 65) 7 63.029(104) 0 27 27 H 10 1.083798( 26) 8 114.620( 66) 7 298.979(105) 0 28 28 H 11 1.088439( 27) 8 109.229( 67) 7 176.635(106) 0 29 29 H 11 1.086328( 28) 8 112.644( 68) 7 57.686(107) 0 30 30 H 11 1.087075( 29) 8 112.602( 69) 7 295.353(108) 0 31 31 H 13 1.088653( 30) 12 108.592( 70) 7 189.285(109) 0 32 32 H 13 1.081686( 31) 12 115.073( 71) 7 69.163(110) 0 33 33 H 13 1.088973( 32) 12 110.903( 72) 7 306.374(111) 0 34 34 H 14 1.088009( 33) 12 108.630( 73) 7 148.318(112) 0 35 35 H 14 1.088159( 34) 12 112.221( 74) 7 30.338(113) 0 36 36 H 14 1.086871( 35) 12 114.336( 75) 7 266.968(114) 0 37 37 H 15 1.088277( 36) 12 112.796( 76) 7 58.537(115) 0 38 38 H 15 1.085535( 37) 12 113.215( 77) 7 -63.739(116) 0 39 39 H 15 1.088539( 38) 12 108.976( 78) 7 177.203(117) 0 40 40 H 16 1.077644( 39) 3 108.789( 79) 2 -185.597(118) 0 41 41 H 16 1.079053( 40) 3 109.018( 80) 2 55.042(119) 0 42 42 H 16 1.079450( 41) 3 109.070( 81) 2 -65.840(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.364116 3 7 0 1.144480 0.000000 2.068273 4 6 0 2.319869 0.016227 1.415526 5 6 0 2.374347 0.012573 0.053809 6 6 0 1.202096 -0.033261 -0.722364 7 6 0 1.285655 0.056433 -2.233921 8 14 0 2.333049 -1.502451 -2.834649 9 6 0 4.173069 -1.203245 -2.509510 10 6 0 2.173454 -1.853753 -4.674448 11 6 0 1.769134 -3.014660 -1.862750 12 14 0 -0.371691 0.227184 -3.221687 13 6 0 0.030725 0.805790 -4.966478 14 6 0 -1.454275 1.599201 -2.480573 15 6 0 -1.348975 -1.383310 -3.221318 16 6 0 1.092184 0.015216 3.562645 17 1 0 -0.939860 0.007062 -0.498924 18 1 0 -0.909928 0.013029 1.926210 19 1 0 3.204662 0.043177 2.014235 20 1 0 3.331401 0.060005 -0.414218 21 1 0 1.904965 0.924548 -2.470392 22 1 0 4.752293 -1.838705 -3.176592 23 1 0 4.480340 -1.457668 -1.498920 24 1 0 4.474765 -0.177608 -2.713765 25 1 0 2.783464 -2.729954 -4.890359 26 1 0 2.558125 -1.041043 -5.284077 27 1 0 1.166244 -2.078653 -5.005456 28 1 0 2.298368 -3.893043 -2.227517 29 1 0 0.706614 -3.211319 -1.974491 30 1 0 1.984218 -2.932562 -0.800333 31 1 0 -0.899718 1.060925 -5.470806 32 1 0 0.540553 0.078883 -5.584318 33 1 0 0.636400 1.710550 -4.945780 34 1 0 -2.033015 2.055712 -3.280837 35 1 0 -0.861682 2.391248 -2.027157 36 1 0 -2.172220 1.253225 -1.741557 37 1 0 -1.594723 -1.727181 -2.218468 38 1 0 -0.835866 -2.195306 -3.727053 39 1 0 -2.291099 -1.225756 -3.743329 40 1 0 2.094148 -0.086613 3.946069 41 1 0 0.490606 -0.813865 3.901887 42 1 0 0.668266 0.952004 3.891180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364116 0.000000 3 N 2.363808 1.343753 0.000000 4 C 2.717677 2.320495 1.344574 0.000000 5 C 2.374990 2.711934 2.360253 1.362812 0.000000 6 C 1.402837 2.408223 2.791429 2.412973 1.406669 7 C 2.578080 3.821252 4.304880 3.793373 2.533946 8 Si 3.966826 5.032902 5.263904 4.513373 3.261930 9 C 5.015969 5.819560 5.619274 4.508588 3.359199 10 C 5.478208 6.680162 7.068201 6.372287 5.087233 11 C 3.960789 4.757171 4.993126 4.498520 3.633679 12 Si 3.251005 4.606447 5.507636 5.365886 4.279679 13 C 5.031516 6.381745 7.167808 6.825948 5.596878 14 C 3.290229 4.410669 5.477497 5.650625 4.857863 15 C 3.756351 4.975891 6.009212 6.076137 5.151512 16 C 3.726330 2.454918 1.495364 2.473324 3.735757 17 H 1.064101 2.086697 3.306814 3.780348 3.359987 18 H 2.130358 1.069621 2.059355 3.269923 3.780522 19 H 3.785349 3.270226 2.061343 1.068662 2.129232 20 H 3.357590 3.776812 3.308925 2.091190 1.066420 21 H 3.253693 4.380312 4.693890 4.012176 2.724630 22 H 6.004654 6.825186 6.626142 5.517700 4.417845 23 H 4.944189 5.513186 5.096825 3.915865 3.001297 24 H 5.236371 6.056747 5.830114 4.661780 3.479567 25 H 6.254273 7.370128 7.652547 6.893520 5.668653 26 H 5.962318 7.199044 7.559048 6.786697 5.443978 27 H 5.543962 6.800910 7.372850 6.851889 5.606149 28 H 5.039852 5.773916 5.911096 5.343652 4.523722 29 H 3.835425 4.685955 5.181528 4.950945 4.157982 30 H 3.630093 4.149925 4.187359 3.703788 3.091210 31 H 5.644889 6.975042 7.883021 7.673246 6.506913 32 H 5.610974 6.969875 7.676789 7.222721 5.929222 33 H 5.271786 6.568544 7.237476 6.794925 5.558729 34 H 4.372984 5.471260 6.552511 6.720336 5.892293 35 H 3.251143 4.238077 5.149301 5.255004 4.523317 36 H 3.053217 3.991781 5.204409 5.628161 5.043196 37 H 3.232320 4.284997 5.372386 5.618666 4.893209 38 H 4.405561 5.606964 6.505916 6.426170 5.429099 39 H 4.556767 5.730411 6.861516 7.029746 6.141507 40 H 4.468156 3.325573 2.106060 2.542670 3.903593 41 H 4.015942 2.709862 2.109993 3.196443 4.363392 42 H 4.061301 2.781895 2.110943 3.119668 4.303331 6 7 8 9 10 6 C 0.000000 7 C 1.516520 0.000000 8 Si 2.810573 1.971807 0.000000 9 C 3.659157 3.162261 1.892330 0.000000 10 C 4.458329 3.223844 1.879826 3.018042 0.000000 11 C 3.242029 3.130996 1.883976 3.078705 3.068684 12 Si 2.965004 1.936913 3.233736 4.817485 3.594242 13 C 4.482034 3.098912 3.895301 5.218423 3.427790 14 C 3.579461 3.154075 4.908099 6.286616 5.467760 15 C 3.817770 3.160552 3.704188 5.570643 3.839324 16 C 4.286692 5.799940 6.690921 6.917193 8.515391 17 H 2.153956 2.822334 4.294900 5.625774 5.530855 18 H 3.387880 4.704164 5.956455 6.855056 7.520692 19 H 3.391915 4.661501 5.163366 4.791205 7.028528 20 H 2.153507 2.737958 3.049010 2.587364 4.811743 21 H 2.113534 1.092285 2.491237 3.110198 3.556530 22 H 4.678329 4.061743 2.466320 1.088260 2.982316 23 H 3.657712 3.610920 2.529236 1.086479 3.944944 24 H 3.833650 3.233488 2.521263 1.088426 3.456843 25 H 5.210092 4.130865 2.436306 3.151236 1.089246 26 H 4.864531 3.482396 2.502649 3.214432 1.086332 27 H 4.746556 3.500608 2.530978 4.004633 1.083798 28 H 4.285466 4.077253 2.466727 3.290750 3.187754 29 H 3.451576 3.328783 2.511055 4.041648 3.359222 30 H 3.003954 3.387809 2.511044 3.271527 4.025966 31 H 5.306842 4.032652 4.896019 6.295150 4.309748 32 H 4.908035 3.432323 3.643397 4.928841 2.688738 33 H 4.604143 3.242193 4.202245 5.189763 3.891069 34 H 4.623368 4.013317 5.649966 7.052036 5.909353 35 H 3.440917 3.178863 5.100906 6.204979 5.851516 36 H 3.752307 3.692104 5.393148 6.847385 6.094263 37 H 3.595815 3.387933 3.982157 5.798847 4.499668 38 H 4.225622 3.435203 3.364291 5.249383 3.173361 39 H 4.769768 4.088458 4.720700 6.580903 4.603651 40 H 4.753195 6.234292 6.931074 6.873374 8.800135 41 H 4.743338 6.248013 7.017810 7.403928 8.801526 42 H 4.747684 6.220939 7.350688 7.609045 9.138262 11 12 13 14 15 11 C 0.000000 12 Si 4.115749 0.000000 13 C 5.220253 1.881760 0.000000 14 C 5.662137 1.898334 3.002408 0.000000 15 C 3.772216 1.883819 3.121108 3.074926 0.000000 16 C 6.250865 6.943703 8.631202 6.746402 7.344200 17 H 4.281293 2.790109 4.641018 2.593543 3.084143 18 H 5.540803 5.180386 7.001603 4.715081 5.351595 19 H 5.142191 6.343424 7.706219 6.658094 7.083890 20 H 3.740654 4.650024 5.672190 5.435223 5.645254 21 H 3.988113 2.496782 3.123672 3.426333 4.059338 22 H 3.465298 5.524956 5.700023 7.129175 6.118403 23 H 3.147577 5.417458 6.078345 6.747426 6.078906 24 H 4.011674 4.889782 5.078511 6.193944 5.968858 25 H 3.205673 4.635098 4.481613 6.519746 4.655770 26 H 4.027797 3.800746 3.146333 5.561464 4.431428 27 H 3.334095 3.296052 3.100151 5.173855 3.161168 28 H 1.088439 5.009376 5.892635 6.656660 4.537566 29 H 1.086328 3.813337 5.054303 5.297799 3.020205 30 H 1.087075 4.625716 5.928590 5.931553 4.401309 31 H 6.062280 2.456110 1.088653 3.088489 3.352061 32 H 4.992944 2.536968 1.081686 3.990481 3.360371 33 H 5.754631 2.487795 1.088973 3.234280 4.060475 34 H 6.494303 2.471237 2.943248 1.088009 3.506897 35 H 6.014322 2.519954 3.456830 1.088159 3.988830 36 H 5.810663 2.546655 3.931066 1.086871 3.133487 37 H 3.619346 2.514318 4.075485 3.339647 1.088277 38 H 3.306507 2.517799 3.360615 4.041588 1.085535 39 H 4.818947 2.463184 3.318756 3.205497 1.088539 40 H 6.513177 7.586537 9.191713 7.532264 8.056547 41 H 6.301521 7.250699 9.026776 7.095157 7.378914 42 H 7.074888 7.224939 8.881776 6.747094 7.753101 16 17 18 19 20 16 C 0.000000 17 H 4.541542 0.000000 18 H 2.585802 2.425326 0.000000 19 H 2.619336 4.847096 4.115642 0.000000 20 H 4.564158 4.272429 4.844449 2.431816 0.000000 21 H 6.155082 3.580712 5.299491 4.751622 2.647642 22 H 7.889914 6.555713 7.843995 5.734224 3.640707 23 H 6.266453 5.702981 6.553584 4.027673 2.190884 24 H 7.132486 5.853015 7.110600 4.900601 2.579081 25 H 9.047080 6.374880 8.223790 7.452589 5.302825 26 H 9.029349 6.019311 8.070111 7.406679 5.052305 27 H 8.820551 5.393952 7.532173 7.611398 5.508288 28 H 7.089100 5.355835 6.542478 5.857274 4.470101 29 H 6.420207 3.904632 5.312730 5.722056 4.474989 30 H 5.340477 4.157218 4.948396 4.273909 3.304458 31 H 9.309372 5.082504 7.470879 8.596952 6.668830 32 H 9.163802 5.296981 7.649592 8.052127 5.875298 33 H 8.687645 5.016074 7.245478 7.603809 5.524707 34 H 7.795109 3.623671 5.705016 7.715007 6.401352 35 H 6.380361 2.833012 4.613823 6.195276 5.061444 36 H 6.350083 2.148434 4.072343 6.669411 5.785797 37 H 6.608833 2.528492 4.547046 6.639581 5.542206 38 H 7.857702 3.909227 6.069730 7.368790 5.781645 39 H 8.146402 3.724494 5.965392 8.059971 6.659480 40 H 1.077644 5.382558 3.621358 2.232055 4.534798 41 H 1.079053 4.699712 2.559013 3.415239 5.240470 42 H 1.079450 4.769905 2.689512 3.283625 5.140467 21 22 23 24 25 21 H 0.000000 22 H 4.030082 0.000000 23 H 3.640229 1.741761 0.000000 24 H 2.806750 1.746561 1.764776 0.000000 25 H 4.470278 2.758190 3.999995 3.756665 0.000000 26 H 3.493849 3.145176 4.265665 3.320471 1.748775 27 H 3.998934 4.032625 4.864632 4.451081 1.747237 28 H 4.839725 3.338083 3.350061 4.333313 2.945984 29 H 4.334439 4.438090 4.188373 4.893760 3.612105 30 H 4.203888 3.808592 2.982275 4.177776 4.172308 31 H 4.109419 6.754000 7.145923 6.166061 5.317284 32 H 3.503327 5.216612 5.879914 4.876872 3.660846 33 H 2.890432 5.715576 6.057584 4.824942 4.932650 34 H 4.176606 7.824177 7.612020 6.903657 6.977938 35 H 3.162594 7.122530 6.605330 5.962224 6.907368 36 H 4.154836 7.718046 7.187793 6.868397 7.095031 37 H 4.398061 6.419895 6.123461 6.283722 5.226191 38 H 4.338760 5.626517 5.811259 5.770672 3.839098 39 H 4.883762 7.092692 7.137475 6.923549 5.415670 40 H 6.498400 7.801786 6.100951 7.073118 9.249047 41 H 6.754883 8.325692 6.745456 7.748884 9.286129 42 H 6.480724 8.626745 7.027916 7.706540 9.754296 26 27 28 29 30 26 H 0.000000 27 H 1.758293 0.000000 28 H 4.188548 3.505804 0.000000 29 H 4.369388 3.268172 1.749986 0.000000 30 H 4.900119 4.368215 1.748734 1.757448 0.000000 31 H 4.050903 3.787044 6.729671 5.749486 6.788103 32 H 2.327010 2.319813 5.489464 4.887111 5.834336 33 H 3.373238 3.826533 6.446033 5.749634 6.368660 34 H 5.889093 5.504774 7.433575 6.078957 6.868328 35 H 5.838084 5.741321 7.036930 5.818169 6.160130 36 H 6.339501 5.735834 6.834207 5.317339 5.973499 37 H 5.207195 3.938753 4.455019 2.749244 4.033964 38 H 3.908429 2.378312 3.867084 2.546174 4.130631 39 H 5.091463 3.778045 5.520445 4.007185 5.463767 40 H 9.290952 9.217322 7.255603 6.836817 5.535326 41 H 9.418502 9.022025 7.093584 6.350296 5.369416 42 H 9.577532 9.411854 7.973090 7.193109 6.231522 31 32 33 34 35 31 H 0.000000 32 H 1.746904 0.000000 33 H 1.748521 1.754781 0.000000 34 H 2.658933 3.979589 3.164956 0.000000 35 H 3.691872 4.468410 3.350516 1.748233 0.000000 36 H 3.945065 4.848198 4.285386 1.741478 1.759026 37 H 4.339846 4.376095 4.922818 3.953606 4.187530 38 H 3.694292 3.242822 4.348399 4.438854 4.891502 39 H 3.185754 3.620715 4.317179 3.323934 4.251023 40 H 9.947744 9.657604 9.188024 8.593671 7.110285 41 H 9.658945 9.528251 9.201909 8.136010 6.874227 42 H 9.493009 9.516496 8.869513 7.742926 6.280038 36 37 38 39 40 36 H 0.000000 37 H 3.073071 0.000000 38 H 4.197666 1.752380 0.000000 39 H 3.188506 1.749734 1.748713 0.000000 40 H 7.235064 7.368903 8.479880 8.924958 0.000000 41 H 6.573581 6.530045 7.865662 8.145972 1.761305 42 H 6.315601 7.044639 8.378869 8.472674 1.764901 41 42 41 H 0.000000 42 H 1.774816 0.000000 Interatomic angles: C1-C2-N3=121.6025 C2-N3-C4=119.3498 N3-C4-C5=121.3316 C2-C1-C6=120.9928 C1-C6-C7=123.9907 C6-C7-Si8=106.6288 C7-Si8-C9=109.8252 C7-Si8-C10=113.6294 C9-Si8-C10=106.2758 C7-Si8-C11=108.5673 C9-Si8-C11=109.2278 C10-Si8-C11=109.237 C6-C7-Si12=117.7988 Si8-C7-Si12=111.6444 C7-Si12-C13=108.4799 C7-Si12-C14=110.6459 C13-Si12-C14=105.1715 C7-Si12-C15=111.6191 C13-Si12-C15=111.962 C14-Si12-C15=108.7814 C2-N3-C16=119.5965 C4-N3-C16=121.0372 C2-C1-H17=117.9609 C6-C1-H17=121.036 C1-C2-H18=121.7024 N3-C2-H18=116.6904 N3-C4-H19=116.878 C5-C4-H19=121.7869 C4-C5-H20=118.3125 C6-C7-H21=107.0994 Si8-C7-H21=105.1415 Si12-C7-H21=107.739 Si8-C9-H22=108.6561 Si8-C9-H23=113.44 H22-C9-H23=106.4333 Si8-C9-H24=112.7228 H22-C9-H24=106.7187 H23-C9-H24=108.471 Si8-C10-H25=107.2645 Si8-C10-H26=112.294 H25-C10-H26=106.9929 Si8-C10-H27=114.6196 H25-C10-H27=107.037 H26-C10-H27=108.2358 Si8-C11-H28=109.2286 Si8-C11-H29=112.6441 H28-C11-H29=107.1581 Si8-C11-H30=112.6023 H28-C11-H30=106.994 H29-C11-H30=107.9218 Si12-C13-H31=108.592 Si12-C13-H32=115.0728 H31-C13-H32=107.2006 Si12-C13-H33=110.9029 H31-C13-H33=106.8252 H32-C13-H33=107.8811 Si12-C14-H34=108.6295 Si12-C14-H35=112.221 H34-C14-H35=106.9031 Si12-C14-H36=114.3363 H34-C14-H36=106.3985 H35-C14-H36=107.9453 Si12-C15-H37=112.7965 Si12-C15-H38=113.2147 H37-C15-H38=107.4394 Si12-C15-H39=108.9757 H37-C15-H39=106.9899 H38-C15-H39=107.0946 N3-C16-H40=108.789 N3-C16-H41=109.0177 H40-C16-H41=109.5052 N3-C16-H42=109.0696 H40-C16-H42=109.807 H41-C16-H42=110.62 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.509148 -1.140378 0.305417 2 6 0 -2.861886 -1.162112 0.479888 3 7 0 -3.647608 -0.175501 0.016303 4 6 0 -3.091791 0.851733 -0.649831 5 6 0 -1.745215 0.922715 -0.847186 6 6 0 -0.881197 -0.064525 -0.339694 7 6 0 0.602058 -0.011494 -0.651102 8 14 0 1.279571 1.674320 0.115077 9 6 0 0.785507 3.126926 -0.992509 10 6 0 3.152684 1.736448 0.261132 11 6 0 0.515836 1.907391 1.821463 12 14 0 1.690482 -1.524316 -0.123528 13 6 0 3.329914 -1.428888 -1.042319 14 6 0 0.895839 -3.151579 -0.692939 15 6 0 1.931957 -1.588058 1.743663 16 6 0 -5.127100 -0.252354 0.219558 17 1 0 -0.943313 -1.955315 0.690152 18 1 0 -3.351125 -1.970778 0.980681 19 1 0 -3.755902 1.600421 -1.024613 20 1 0 -1.359135 1.741375 -1.411093 21 1 0 0.699127 0.107293 -1.732562 22 1 0 1.468735 3.953611 -0.807845 23 1 0 -0.213719 3.503261 -0.791617 24 1 0 0.858544 2.891178 -2.052584 25 1 0 3.411143 2.700624 0.697044 26 1 0 3.643477 1.683726 -0.706577 27 1 0 3.581229 0.973659 0.900758 28 1 0 0.928306 2.804582 2.279301 29 1 0 0.728236 1.079062 2.491438 30 1 0 -0.562674 2.037801 1.782217 31 1 0 3.874637 -2.356958 -0.877615 32 1 0 3.979105 -0.618729 -0.738610 33 1 0 3.169196 -1.344023 -2.116018 34 1 0 1.686256 -3.866868 -0.910575 35 1 0 0.318713 -3.029843 -1.607377 36 1 0 0.253752 -3.619950 0.048440 37 1 0 0.991942 -1.649973 2.288535 38 1 0 2.478561 -0.735175 2.133793 39 1 0 2.505238 -2.478265 1.996242 40 1 0 -5.573306 0.664957 -0.127942 41 1 0 -5.331490 -0.376425 1.271788 42 1 0 -5.517749 -1.085736 -0.344429 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5709405 0.3076565 0.2347764 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1427.9090425528 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.66427593 A.U. after 10 cycles Convg = 0.2623D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000781827 -0.012023680 -0.000781695 2 6 0.000010471 0.000045902 -0.000006755 3 7 -0.000100844 0.000048083 -0.000013556 4 6 0.000017677 -0.000041973 0.000018951 5 6 0.000009764 -0.000072620 0.000007490 6 6 0.001092296 0.023056837 0.001467087 7 6 -0.001126883 -0.019044898 -0.001319335 8 14 0.000067271 -0.000001808 0.000043862 9 6 0.000008804 0.000009239 -0.000045107 10 6 -0.000013915 -0.000003949 -0.000002842 11 6 -0.000006539 -0.000004177 -0.000011520 12 14 0.000554113 0.008091314 0.000528201 13 6 0.000025777 -0.000022285 -0.000003652 14 6 -0.000020898 -0.000006587 -0.000000300 15 6 -0.000031100 0.000031622 0.000016249 16 6 0.000087531 -0.000057413 0.000009960 17 1 0.000018815 -0.000011384 0.000031070 18 1 0.000007795 -0.000001087 -0.000019779 19 1 0.000003210 0.000007944 0.000005506 20 1 0.000023667 -0.000016851 -0.000013492 21 1 0.000076472 -0.000053498 0.000012203 22 1 -0.000007501 -0.000000579 -0.000012825 23 1 0.000021531 0.000018105 -0.000011219 24 1 0.000011170 -0.000015143 0.000005378 25 1 0.000001567 0.000000313 -0.000002915 26 1 0.000000645 -0.000006321 0.000009176 27 1 -0.000006500 -0.000001274 -0.000005166 28 1 -0.000002286 0.000004996 -0.000006515 29 1 0.000019408 -0.000005742 0.000009109 30 1 0.000011398 0.000003432 0.000005075 31 1 -0.000001902 -0.000035200 -0.000006441 32 1 0.000034103 0.000020986 0.000001517 33 1 -0.000031111 0.000023652 0.000004553 34 1 0.000005338 -0.000012452 0.000003544 35 1 -0.000001806 0.000009560 0.000005871 36 1 0.000026571 0.000030412 0.000019663 37 1 0.000011220 -0.000002672 0.000017883 38 1 -0.000000520 0.000020285 0.000018719 39 1 -0.000006996 -0.000017821 0.000009462 40 1 0.000010972 0.000042650 0.000014083 41 1 -0.000005732 0.000019173 -0.000016006 42 1 -0.000011230 -0.000025089 0.000014504 ------------------------------------------------------------------- Cartesian Forces: Max 0.023056837 RMS 0.002971561 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000001( 1) 3 N 2 0.000044( 2) 1 0.000012( 42) 4 C 3 0.000037( 3) 2 0.000196( 43) 1 -0.000506( 82) 0 5 C 4 0.000008( 4) 3 0.000078( 44) 2 -0.000196( 83) 0 6 C 1 -0.000064( 5) 2 -0.000135( 45) 3 -0.000401( 84) 0 7 C 6 0.000045( 6) 1 0.000243( 46) 2 -0.000136( 85) 0 8 Si 7 0.000066( 7) 6 0.000237( 47) 1 -0.000354( 86) 0 9 C 8 0.000024( 8) 7 0.000119( 48) 6 -0.000271( 87) 0 10 C 8 0.000005( 9) 7 -0.000014( 49) 6 -0.000051( 88) 0 11 C 8 -0.000007( 10) 7 0.000086( 50) 6 -0.000079( 89) 0 12 Si 7 -0.000079( 11) 6 -0.000380( 51) 1 0.026430( 90) 0 13 C 12 0.000006( 12) 7 -0.000081( 52) 6 -0.000053( 91) 0 14 C 12 0.000021( 13) 7 -0.000113( 53) 6 0.000067( 92) 0 15 C 12 -0.000013( 14) 7 -0.000079( 54) 6 0.000243( 93) 0 16 C 3 0.000019( 15) 2 0.000196( 55) 1 0.000116( 94) 0 17 H 1 -0.000031( 16) 2 -0.000037( 56) 3 -0.000020( 95) 0 18 H 2 -0.000017( 17) 1 -0.000026( 57) 6 0.000002( 96) 0 19 H 4 0.000006( 18) 3 -0.000006( 58) 2 -0.000014( 97) 0 20 H 5 0.000026( 19) 4 0.000004( 59) 3 0.000032( 98) 0 21 H 7 -0.000002( 20) 6 -0.000023( 60) 1 0.000184( 99) 0 22 H 9 0.000004( 21) 8 -0.000024( 61) 7 0.000016( 100) 0 23 H 9 -0.000009( 22) 8 0.000057( 62) 7 -0.000017( 101) 0 24 H 9 -0.000012( 23) 8 0.000031( 63) 7 -0.000002( 102) 0 25 H 10 0.000001( 24) 8 0.000005( 64) 7 -0.000004( 103) 0 26 H 10 -0.000010( 25) 8 -0.000009( 65) 7 0.000006( 104) 0 27 H 10 0.000008( 26) 8 0.000006( 66) 7 0.000001( 105) 0 28 H 11 -0.000003( 27) 8 -0.000012( 67) 7 -0.000010( 106) 0 29 H 11 -0.000019( 28) 8 0.000024( 68) 7 0.000000( 107) 0 30 H 11 0.000007( 29) 8 -0.000014( 69) 7 -0.000015( 108) 0 31 H 13 -0.000004( 30) 12 -0.000009( 70) 7 -0.000069( 109) 0 32 H 13 0.000001( 31) 12 0.000027( 71) 7 -0.000070( 110) 0 33 H 13 0.000002( 32) 12 -0.000010( 72) 7 -0.000075( 111) 0 34 H 14 -0.000011( 33) 12 -0.000016( 73) 7 0.000009( 112) 0 35 H 14 0.000008( 34) 12 0.000016( 74) 7 -0.000001( 113) 0 36 H 14 -0.000014( 35) 12 0.000046( 75) 7 0.000068( 114) 0 37 H 15 0.000015( 36) 12 -0.000021( 76) 7 -0.000022( 115) 0 38 H 15 -0.000024( 37) 12 -0.000017( 77) 7 0.000020( 116) 0 39 H 15 -0.000001( 38) 12 0.000042( 78) 7 -0.000013( 117) 0 40 H 16 0.000011( 39) 3 0.000023( 79) 2 0.000084( 118) 0 41 H 16 -0.000017( 40) 3 -0.000022( 80) 2 -0.000031( 119) 0 42 H 16 -0.000013( 41) 3 0.000041( 81) 2 0.000039( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.026430490 RMS 0.002414973 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 27 out of a maximum of 130 on scan point 20 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 19 20 21 22 23 24 25 26 27 Trust test= 1.63D+00 RLast= 8.18D-02 DXMaxT set to 1.41D-01 Maximum step size ( 0.141) exceeded in linear search. -- Step size scaled by 0.903 Quartic linear search produced a step of 1.73687. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57781 0.00000 -0.00009 0.00000 -0.00009 2.57772 r2 2.53932 0.00004 0.00009 0.00000 0.00009 2.53941 r3 2.54088 0.00004 -0.00016 0.00000 -0.00016 2.54071 r4 2.57534 0.00001 0.00010 0.00000 0.00010 2.57544 r5 2.65098 -0.00006 0.00014 0.00000 0.00014 2.65111 r6 2.86581 0.00005 0.00026 0.00000 0.00026 2.86607 r7 3.72618 0.00007 0.00020 0.00000 0.00020 3.72638 r8 3.57599 0.00002 0.00011 0.00000 0.00011 3.57609 r9 3.55236 0.00001 0.00005 0.00000 0.00005 3.55240 r10 3.56020 -0.00001 -0.00016 0.00000 -0.00016 3.56004 r11 3.66023 -0.00008 0.00028 0.00000 0.00028 3.66051 r12 3.55601 0.00001 0.00006 0.00000 0.00006 3.55607 r13 3.58733 0.00002 -0.00016 0.00000 -0.00016 3.58717 r14 3.55990 -0.00001 0.00012 0.00000 0.00012 3.56003 r15 2.82583 0.00002 -0.00007 0.00000 -0.00007 2.82576 r16 2.01086 -0.00003 -0.00003 0.00000 -0.00003 2.01083 r17 2.02129 -0.00002 0.00001 0.00000 0.00001 2.02130 r18 2.01948 0.00001 -0.00002 0.00000 -0.00002 2.01946 r19 2.01524 0.00003 -0.00012 0.00000 -0.00012 2.01512 r20 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 r21 2.05651 0.00000 -0.00003 0.00000 -0.00003 2.05649 r22 2.05315 -0.00001 -0.00002 0.00000 -0.00002 2.05313 r23 2.05683 -0.00001 0.00000 0.00000 0.00000 2.05683 r24 2.05838 0.00000 -0.00001 0.00000 -0.00001 2.05837 r25 2.05287 -0.00001 -0.00006 0.00000 -0.00006 2.05281 r26 2.04808 0.00001 0.00006 0.00000 0.00006 2.04814 r27 2.05685 0.00000 0.00000 0.00000 0.00000 2.05685 r28 2.05286 -0.00002 0.00006 0.00000 0.00006 2.05293 r29 2.05427 0.00001 -0.00004 0.00000 -0.00004 2.05424 r30 2.05726 0.00000 -0.00001 0.00000 -0.00001 2.05724 r31 2.04409 0.00000 -0.00005 0.00000 -0.00005 2.04404 r32 2.05786 0.00000 -0.00002 0.00000 -0.00002 2.05784 r33 2.05604 -0.00001 0.00004 0.00000 0.00004 2.05608 r34 2.05632 0.00001 -0.00004 0.00000 -0.00004 2.05629 r35 2.05389 -0.00001 -0.00002 0.00000 -0.00002 2.05387 r36 2.05655 0.00001 0.00000 0.00000 0.00000 2.05654 r37 2.05136 -0.00002 -0.00001 0.00000 -0.00001 2.05135 r38 2.05704 0.00000 -0.00002 0.00000 -0.00002 2.05702 r39 2.03645 0.00001 -0.00001 0.00000 -0.00001 2.03644 r40 2.03912 -0.00002 0.00027 0.00000 0.00027 2.03938 r41 2.03987 -0.00001 -0.00026 0.00000 -0.00026 2.03961 a1 2.12236 0.00001 -0.00007 0.00000 -0.00007 2.12229 a2 2.08305 0.00020 -0.00001 0.00000 -0.00001 2.08304 a3 2.11764 0.00008 0.00012 0.00000 0.00012 2.11776 a4 2.11172 -0.00014 0.00011 0.00000 0.00011 2.11183 a5 2.16405 0.00024 -0.00073 0.00000 -0.00073 2.16331 a6 1.86102 0.00024 0.00011 0.00000 0.00011 1.86114 a7 1.91681 0.00012 0.00019 0.00000 0.00019 1.91700 a8 1.98321 -0.00001 0.00003 0.00000 0.00003 1.98324 a9 1.89486 0.00009 0.00038 0.00000 0.00038 1.89523 a10 2.05598 -0.00038 0.00101 0.00000 0.00101 2.05698 a11 1.89333 -0.00008 0.00038 0.00000 0.00038 1.89372 a12 1.93113 -0.00011 0.00034 0.00000 0.00034 1.93148 a13 1.94812 -0.00008 0.00046 0.00000 0.00046 1.94858 a14 2.08735 0.00020 -0.00015 0.00000 -0.00015 2.08721 a15 2.05881 -0.00004 0.00001 0.00000 0.00001 2.05882 a16 2.12411 -0.00003 0.00014 0.00000 0.00014 2.12425 a17 2.03991 -0.00001 0.00001 0.00000 0.00001 2.03991 a18 2.06494 0.00000 -0.00025 0.00000 -0.00025 2.06470 a19 1.86924 -0.00002 0.00001 0.00000 0.00001 1.86925 a20 1.89641 -0.00002 -0.00011 0.00000 -0.00011 1.89629 a21 1.97990 0.00006 0.00033 0.00000 0.00033 1.98023 a22 1.96738 0.00003 -0.00009 0.00000 -0.00009 1.96729 a23 1.87212 0.00000 -0.00008 0.00000 -0.00008 1.87204 a24 1.95990 -0.00001 0.00034 0.00000 0.00034 1.96024 a25 2.00049 0.00001 -0.00030 0.00000 -0.00030 2.00019 a26 1.90640 -0.00001 -0.00004 0.00000 -0.00004 1.90636 a27 1.96601 0.00002 -0.00074 0.00000 -0.00074 1.96527 a28 1.96528 -0.00001 0.00054 0.00000 0.00054 1.96582 a29 1.89529 -0.00001 -0.00022 0.00000 -0.00022 1.89507 a30 2.00840 0.00003 -0.00024 0.00000 -0.00024 2.00816 a31 1.93562 -0.00001 0.00057 0.00000 0.00057 1.93619 a32 1.89594 -0.00002 0.00001 0.00000 0.00001 1.89595 a33 1.95863 0.00002 -0.00044 0.00000 -0.00044 1.95819 a34 1.99554 0.00005 0.00045 0.00000 0.00045 1.99599 a35 1.96867 -0.00002 0.00037 0.00000 0.00037 1.96904 a36 1.97597 -0.00002 0.00012 0.00000 0.00012 1.97609 a37 1.90198 0.00004 -0.00037 0.00000 -0.00037 1.90161 a38 1.89873 0.00002 0.00009 0.00000 0.00009 1.89882 a39 1.90272 -0.00002 0.00039 0.00000 0.00039 1.90310 a40 1.90362 0.00004 -0.00042 0.00000 -0.00042 1.90320 d1 0.01385 -0.00051 -0.00036 0.00000 -0.00036 0.01348 d2 -0.01727 -0.00020 0.00068 0.00000 0.00068 -0.01659 d3 0.02766 -0.00040 -0.00003 0.00000 -0.00003 0.02763 d4 3.21480 -0.00014 0.00053 0.00000 0.00053 3.21533 d6 4.94226 -0.00027 -0.00096 0.00000 -0.00096 4.94130 d7 2.86749 -0.00005 -0.00076 0.00000 -0.00076 2.86673 d8 0.74241 -0.00008 0.00010 0.00000 0.00010 0.74251 d10 2.86167 -0.00005 0.00007 0.00000 0.00007 2.86174 d11 0.85655 0.00007 0.00075 0.00000 0.00075 0.85729 d12 5.02277 0.00024 -0.00004 0.00000 -0.00004 5.02273 d13 3.12989 0.00012 0.00983 0.00000 0.00983 3.13972 d14 3.14911 -0.00002 0.00040 0.00000 0.00040 3.14951 d15 3.15494 0.00000 -0.00047 0.00000 -0.00047 3.15446 d16 3.11265 -0.00001 0.00044 0.00000 0.00044 3.11308 d17 3.10536 0.00003 -0.00045 0.00000 -0.00045 3.10492 d18 8.40382 0.00018 0.00135 0.00000 0.00135 8.40516 d19 3.53672 0.00002 0.00089 0.00000 0.00089 3.53761 d20 1.47456 -0.00002 0.00096 0.00000 0.00096 1.47552 d21 5.59745 0.00000 0.00075 0.00000 0.00075 5.59820 d22 3.14683 0.00000 -0.00211 0.00000 -0.00211 3.14472 d23 1.10007 0.00001 -0.00226 0.00000 -0.00226 1.09781 d24 5.21818 0.00000 -0.00241 0.00000 -0.00241 5.21576 d25 3.08287 -0.00001 0.00465 0.00000 0.00465 3.08751 d26 1.00680 0.00000 0.00511 0.00000 0.00511 1.01192 d27 5.15489 -0.00002 0.00515 0.00000 0.00515 5.16004 d28 3.30364 -0.00007 0.00915 0.00000 0.00915 3.31279 d29 1.20712 -0.00007 0.00952 0.00000 0.00952 1.21665 d30 5.34723 -0.00007 0.00920 0.00000 0.00920 5.35643 d31 2.58864 0.00001 0.00646 0.00000 0.00646 2.59510 d32 0.52950 0.00000 0.00661 0.00000 0.00661 0.53612 d33 4.65946 0.00007 0.00661 0.00000 0.00661 4.66608 d34 1.02167 -0.00002 -0.00200 0.00000 -0.00200 1.01967 d35 -1.11245 0.00002 -0.00228 0.00000 -0.00228 -1.11473 d36 3.09277 -0.00001 -0.00214 0.00000 -0.00214 3.09063 d37 -3.23928 0.00008 0.08258 0.00000 0.08258 -3.15669 d38 0.96067 -0.00003 0.07973 0.00000 0.07973 1.04040 d39 -1.14913 0.00004 0.07992 0.00000 0.07992 -1.06921 d5 10.36126 -0.00035 0.00143 0.00000 0.00143 10.36269 d9 6.28319 0.02643 0.00000 0.00000 0.00000 6.28319 Item Value Threshold Converged? Maximum Force 0.000506 0.002500 YES RMS Force 0.000104 0.001667 YES Maximum Displacement 0.082581 0.010000 NO RMS Displacement 0.012964 0.006667 NO Predicted change in Energy=-3.219940D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.364070( 1) 3 3 N 2 1.343800( 2) 1 121.598( 42) 4 4 C 3 1.344488( 3) 2 119.349( 43) 1 0.772( 82) 0 5 5 C 4 1.362864( 4) 3 121.338( 44) 2 -0.950( 83) 0 6 6 C 1 1.402909( 5) 2 120.999( 45) 3 1.583( 84) 0 7 7 C 6 1.516660( 6) 1 123.949( 46) 2 184.225( 85) 0 8 8 Si 7 1.971914( 7) 6 106.635( 47) 1 593.738( 86) 0 9 9 C 8 1.892386( 8) 7 109.836( 48) 6 283.115( 87) 0 10 10 C 8 1.879850( 9) 7 113.631( 49) 6 164.252( 88) 0 11 11 C 8 1.883893( 10) 7 108.589( 50) 6 42.543( 89) 0 12 12 Si 7 1.937059( 11) 6 117.857( 51) 1 360.000( 90) 0 13 13 C 12 1.881792( 12) 7 108.502( 52) 6 163.966( 91) 0 14 14 C 12 1.898251( 13) 7 110.666( 53) 6 49.119( 92) 0 15 15 C 12 1.883885( 14) 7 111.646( 54) 6 287.781( 93) 0 16 16 C 3 1.495326( 15) 2 119.588( 55) 1 179.892( 94) 0 17 17 H 1 1.064088( 16) 2 117.962( 56) 3 180.454( 95) 0 18 18 H 2 1.069628( 17) 1 121.711( 57) 6 180.737( 96) 0 19 19 H 4 1.068650( 18) 3 116.878( 58) 2 178.367( 97) 0 20 20 H 5 1.066354( 19) 4 118.298( 59) 3 177.899( 98) 0 21 21 H 7 1.092284( 20) 6 107.100( 60) 1 481.580( 99) 0 22 22 H 9 1.088246( 21) 8 108.650( 61) 7 202.690(100) 0 23 23 H 9 1.086469( 22) 8 113.459( 62) 7 84.541(101) 0 24 24 H 9 1.088427( 23) 8 112.717( 63) 7 320.753(102) 0 25 25 H 10 1.089241( 24) 8 107.260( 64) 7 180.179(103) 0 26 26 H 10 1.086299( 25) 8 112.313( 65) 7 62.900(104) 0 27 27 H 10 1.083832( 26) 8 114.603( 66) 7 298.841(105) 0 28 28 H 11 1.088437( 27) 8 109.227( 67) 7 176.902(106) 0 29 29 H 11 1.086361( 28) 8 112.602( 68) 7 57.979(107) 0 30 30 H 11 1.087055( 29) 8 112.633( 69) 7 295.648(108) 0 31 31 H 13 1.088646( 30) 12 108.580( 70) 7 189.809(109) 0 32 32 H 13 1.081657( 31) 12 115.059( 71) 7 69.709(110) 0 33 33 H 13 1.088963( 32) 12 110.935( 72) 7 306.901(111) 0 34 34 H 14 1.088032( 33) 12 108.630( 73) 7 148.688(112) 0 35 35 H 14 1.088140( 34) 12 112.196( 74) 7 30.717(113) 0 36 36 H 14 1.086861( 35) 12 114.362( 75) 7 267.347(114) 0 37 37 H 15 1.088276( 36) 12 112.818( 76) 7 58.423(115) 0 38 38 H 15 1.085528( 37) 12 113.222( 77) 7 -63.869(116) 0 39 39 H 15 1.088530( 38) 12 108.954( 78) 7 177.080(117) 0 40 40 H 16 1.077638( 39) 3 108.794( 79) 2 -180.865(118) 0 41 41 H 16 1.079194( 40) 3 109.040( 80) 2 59.611(119) 0 42 42 H 16 1.079313( 41) 3 109.045( 81) 2 -61.261(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.364070 3 7 0 1.144570 0.000000 2.068172 4 6 0 2.319836 0.015800 1.415372 5 6 0 2.374363 0.012514 0.053603 6 6 0 1.202080 -0.033223 -0.722532 7 6 0 1.284418 0.057221 -2.234252 8 14 0 2.328777 -1.503021 -2.837080 9 6 0 4.169879 -1.206595 -2.515209 10 6 0 2.165846 -1.853648 -4.676740 11 6 0 1.763744 -3.015351 -1.866177 12 14 0 -0.372832 0.228841 -3.222315 13 6 0 0.029356 0.807992 -4.967013 14 6 0 -1.455035 1.601523 -2.482087 15 6 0 -1.351153 -1.381100 -3.223363 16 6 0 1.092116 0.002440 3.562576 17 1 0 -0.939838 0.007440 -0.498930 18 1 0 -0.909848 0.013430 1.926298 19 1 0 3.204684 0.042349 2.013997 20 1 0 3.331493 0.060007 -0.414112 21 1 0 1.904845 0.924517 -2.470797 22 1 0 4.746844 -1.842164 -3.184120 23 1 0 4.479128 -1.462448 -1.505596 24 1 0 4.472475 -0.181159 -2.719144 25 1 0 2.776062 -2.729332 -4.894134 26 1 0 2.548535 -1.040556 -5.287049 27 1 0 1.158062 -2.079368 -5.005544 28 1 0 2.294899 -3.893314 -2.229149 29 1 0 0.701731 -3.212781 -1.981634 30 1 0 1.975108 -2.932924 -0.803059 31 1 0 -0.900465 1.072281 -5.467746 32 1 0 0.530670 0.077856 -5.587954 33 1 0 0.642952 1.707396 -4.946686 34 1 0 -2.038200 2.053610 -3.281680 35 1 0 -0.861760 2.396457 -2.034702 36 1 0 -2.169101 1.257523 -1.738419 37 1 0 -1.595907 -1.726868 -2.220924 38 1 0 -0.839481 -2.192539 -3.731428 39 1 0 -2.293859 -1.221638 -3.743722 40 1 0 2.099356 -0.013344 3.945356 41 1 0 0.563151 -0.876498 3.897722 42 1 0 0.590397 0.898027 3.895918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364070 0.000000 3 N 2.363763 1.343800 0.000000 4 C 2.717566 2.320457 1.344488 0.000000 5 C 2.375000 2.712025 2.360304 1.362864 0.000000 6 C 1.402909 2.408321 2.791495 2.412968 1.406671 7 C 2.577768 3.821116 4.305077 3.793885 2.534612 8 Si 3.966270 5.033085 5.265256 4.515556 3.264195 9 C 5.016975 5.821733 5.622788 4.512912 3.362871 10 C 5.477116 6.679693 7.069148 6.374353 5.089419 11 C 3.960524 4.757902 4.995480 4.501741 3.636808 12 Si 3.251874 4.607201 5.508551 5.366935 4.280831 13 C 5.032388 6.382501 7.168708 6.827057 5.598073 14 C 3.292834 4.413041 5.479751 5.652819 4.859934 15 C 3.758074 4.977710 6.011357 6.078269 5.153652 16 C 3.726214 2.454822 1.495326 2.473451 3.735926 17 H 1.064088 2.086653 3.306784 3.780225 3.359947 18 H 2.130405 1.069628 2.059354 3.269849 3.780612 19 H 3.785232 3.270199 2.061262 1.068650 2.129195 20 H 3.357668 3.776821 3.308772 2.091032 1.066354 21 H 3.253921 4.380568 4.694144 4.012517 2.724847 22 H 6.005391 6.827308 6.629971 5.522474 4.421691 23 H 4.946530 5.516912 5.101945 3.921710 3.006102 24 H 5.237327 6.058753 5.833195 4.665498 3.482486 25 H 6.253665 7.370271 7.654066 6.895923 5.670907 26 H 5.960761 7.198276 7.559970 6.789009 5.446270 27 H 5.542594 6.799769 7.373019 6.853292 5.608059 28 H 5.039203 5.773706 5.911694 5.344560 4.524684 29 H 3.839435 4.691282 5.188352 4.957988 4.164422 30 H 3.626017 4.147233 4.187578 3.706109 3.093360 31 H 5.644189 6.973833 7.881752 7.672275 6.506374 32 H 5.613635 6.972683 7.681093 7.228522 5.935540 33 H 5.272408 6.569188 7.237061 6.793322 5.556374 34 H 4.375042 5.473077 6.555017 6.723648 5.895837 35 H 3.259701 4.247033 5.157707 5.262423 4.529536 36 H 3.050977 3.988960 5.201145 5.624841 5.040283 37 H 3.234424 4.287328 5.374815 5.620728 4.895096 38 H 4.408572 5.610353 6.509919 6.430209 5.433002 39 H 4.557372 5.730945 6.862456 7.030909 6.142890 40 H 4.469151 3.327238 2.106090 2.539740 3.901543 41 H 4.034554 2.739485 2.110344 3.169259 4.341438 42 H 4.041435 2.750504 2.110501 3.149983 4.327823 6 7 8 9 10 6 C 0.000000 7 C 1.516660 0.000000 8 Si 2.810884 1.971914 0.000000 9 C 3.660372 3.162603 1.892386 0.000000 10 C 4.458537 3.223986 1.879850 3.017788 0.000000 11 C 3.242911 3.131442 1.883893 3.079338 3.067655 12 Si 2.966132 1.937059 3.232097 4.816295 3.591239 13 C 4.483139 3.099486 3.894192 5.216688 3.425372 14 C 3.581716 3.154503 4.907286 6.286994 5.464933 15 C 3.819676 3.161224 3.702157 5.568997 3.834695 16 C 4.286667 5.800275 6.689644 6.919093 8.513770 17 H 2.153942 2.821549 4.293284 5.625698 5.528384 18 H 3.388025 4.703923 5.956348 6.857045 7.519706 19 H 3.391862 4.662110 5.166075 4.796370 7.031355 20 H 2.153651 2.739240 3.052747 2.592639 4.815683 21 H 2.113664 1.092284 2.491350 3.110304 3.557036 22 H 4.679427 4.061812 2.466273 1.088246 2.981543 23 H 3.659906 3.611995 2.529526 1.086469 3.944676 24 H 3.834557 3.233521 2.521244 1.088427 3.456868 25 H 5.210440 4.130963 2.436262 3.149721 1.089241 26 H 4.864409 3.481763 2.502902 3.215498 1.086299 27 H 4.746876 3.501576 2.530807 4.004316 1.083832 28 H 4.285377 4.077724 2.466623 3.288745 3.188667 29 H 3.456194 3.331104 2.510447 4.041972 3.354769 30 H 3.002053 3.386198 2.511363 3.275468 4.025745 31 H 5.306589 4.032312 4.896999 6.294374 4.311498 32 H 4.912785 3.437422 3.646871 4.933094 2.689761 33 H 4.602809 3.239113 4.195143 5.180988 3.882411 34 H 4.626394 4.015278 5.649583 7.053840 5.906510 35 H 3.447401 3.180869 5.101889 6.207276 5.848945 36 H 3.750055 3.689629 5.390600 6.845287 6.091377 37 H 3.597547 3.388130 3.979058 5.796687 4.494207 38 H 4.228956 3.437136 3.363504 5.248330 3.168668 39 H 4.770902 4.088770 4.719104 6.579467 4.599883 40 H 4.753386 6.233512 6.947893 6.888382 8.816557 41 H 4.739841 6.244451 6.990531 7.364994 8.777520 42 H 4.750944 6.226364 7.356648 7.638369 9.140253 11 12 13 14 15 11 C 0.000000 12 Si 4.114468 0.000000 13 C 5.219314 1.881792 0.000000 14 C 5.661750 1.898251 3.001327 0.000000 15 C 3.770320 1.883885 3.120615 3.075113 0.000000 16 C 6.247359 6.944931 8.633206 6.751518 7.343889 17 H 4.279718 2.790581 4.641550 2.596043 3.085411 18 H 5.541161 5.181023 7.002226 4.717322 5.353361 19 H 5.146026 6.344476 7.707361 6.660239 7.086029 20 H 3.744883 4.651508 5.673842 5.437245 5.647640 21 H 3.988487 2.497310 3.124440 3.427428 4.060018 22 H 3.465866 5.522826 5.697081 7.128474 6.115528 23 H 3.148783 5.417481 6.077563 6.749499 6.078611 24 H 4.012159 4.888587 5.076676 6.194314 5.967305 25 H 3.205483 4.632634 4.479103 6.517396 4.652215 26 H 4.027168 3.795903 3.140989 5.556705 4.425193 27 H 3.331447 3.294142 3.100372 5.171564 3.155931 28 H 1.088437 5.009524 5.893290 6.657268 4.537993 29 H 1.086361 3.812970 5.052840 5.299020 3.018489 30 H 1.087055 4.621946 5.926121 5.928425 4.396594 31 H 6.064491 2.455962 1.088646 3.082500 3.355511 32 H 4.993998 2.536801 1.081657 3.988859 3.355755 33 H 5.748917 2.488252 1.088963 3.238365 4.060185 34 H 6.492518 2.471185 2.943926 1.088032 3.503236 35 H 6.017420 2.519530 3.451920 1.088140 3.990283 36 H 5.808704 2.546903 3.931807 1.086861 3.136308 37 H 3.615700 2.514657 4.075291 3.341592 1.088276 38 H 3.306503 2.517944 3.359276 4.041617 1.085528 39 H 4.817336 2.462945 3.318609 3.203995 1.088530 40 H 6.549702 7.585900 9.186393 7.520207 8.072627 41 H 6.264076 7.265863 9.039135 7.135518 7.391146 42 H 7.063498 7.214212 8.881127 6.734808 7.723225 16 17 18 19 20 16 C 0.000000 17 H 4.541441 0.000000 18 H 2.585611 2.425420 0.000000 19 H 2.619663 4.846967 4.115568 0.000000 20 H 4.564227 4.272496 4.844446 2.431483 0.000000 21 H 6.157300 3.580714 5.299719 4.751966 2.648141 22 H 7.891610 6.555124 7.845876 5.740215 3.646151 23 H 6.269298 5.704309 6.557222 4.034371 2.196877 24 H 7.135863 5.853038 7.112482 4.905087 2.583248 25 H 9.045120 6.373042 8.223561 7.455750 5.306553 26 H 9.029111 6.016073 8.068685 7.410026 5.056656 27 H 8.817649 5.391245 7.530370 7.613429 5.511984 28 H 7.082913 5.354724 6.542231 5.858450 4.471871 29 H 6.420927 3.906787 5.317664 5.729373 4.481507 30 H 5.334304 4.151524 4.945034 4.277840 3.308881 31 H 9.309224 5.081788 7.469481 8.595900 6.668836 32 H 9.168047 5.297690 7.651354 8.058615 5.883329 33 H 8.690003 5.017730 7.246973 7.601708 5.521446 34 H 7.800642 3.624487 5.706010 7.718627 6.405544 35 H 6.393627 2.841143 4.622841 6.202400 5.066427 36 H 6.349119 2.147121 4.069845 6.665947 5.783110 37 H 6.607938 2.530517 4.549589 6.641564 5.544074 38 H 7.858211 3.911397 6.072982 7.372917 5.785807 39 H 8.145255 3.724605 5.965736 8.061202 6.661343 40 H 1.077638 5.384126 3.623896 2.225983 4.530840 41 H 1.079194 4.729785 2.616908 3.372002 5.208904 42 H 1.079313 4.738085 2.629192 3.332914 5.176123 21 22 23 24 25 21 H 0.000000 22 H 4.029927 0.000000 23 H 3.640899 1.741637 0.000000 24 H 2.806585 1.746545 1.764779 0.000000 25 H 4.470144 2.755939 3.998453 3.755208 0.000000 26 H 3.493869 3.146022 4.266681 3.321783 1.748746 27 H 4.000743 4.031527 4.864124 4.451534 1.747223 28 H 4.839631 3.336348 3.347162 4.331516 2.947630 29 H 4.336357 4.437060 4.190346 4.894197 3.608217 30 H 4.203110 3.813362 2.987636 4.180961 4.173712 31 H 4.107712 6.752855 7.145873 6.163961 5.319600 32 H 3.510250 5.219293 5.884598 4.882108 3.661075 33 H 2.887092 5.705081 6.050228 4.815997 4.923157 34 H 4.180907 7.824538 7.615293 6.906484 6.975217 35 H 3.164000 7.123449 6.610309 5.963777 6.905347 36 H 4.152627 7.715466 7.186890 6.866015 7.092826 37 H 4.398584 6.416505 6.122717 6.281935 5.221599 38 H 4.340110 5.623997 5.811623 5.769510 3.835647 39 H 4.884202 7.090113 7.137264 6.922112 5.413010 40 H 6.487252 7.821969 6.121772 7.076399 9.272061 41 H 6.752913 8.281805 6.698810 7.716815 9.253470 42 H 6.501041 8.655151 7.061899 7.745594 9.757043 26 27 28 29 30 26 H 0.000000 27 H 1.758350 0.000000 28 H 4.189668 3.505876 0.000000 29 H 4.365205 3.261425 1.750021 0.000000 30 H 4.900617 4.365433 1.748813 1.757512 0.000000 31 H 4.048745 3.792632 6.734687 5.751675 6.787481 32 H 2.326621 2.320869 5.492200 4.884986 5.834930 33 H 3.361300 3.822092 6.440644 5.744835 6.362143 34 H 5.885024 5.501754 7.432999 6.077188 6.864089 35 H 5.832747 5.739215 7.040137 5.823304 6.161743 36 H 6.334827 5.734017 6.833684 5.318312 5.967346 37 H 5.200822 3.932265 4.453305 2.746696 4.027041 38 H 3.902010 2.371994 3.869602 2.545193 4.128611 39 H 5.085610 3.774076 5.521638 4.005392 5.458945 40 H 9.300227 9.234343 7.294993 6.878878 5.575556 41 H 9.398334 9.003830 7.045473 6.328053 5.321640 42 H 9.587455 9.403358 7.961076 7.173337 6.218842 31 32 33 34 35 31 H 0.000000 32 H 1.746849 0.000000 33 H 1.748431 1.754775 0.000000 34 H 2.652608 3.977637 3.175009 0.000000 35 H 3.679773 4.465464 3.349420 1.748287 0.000000 36 H 3.943556 4.847607 4.289872 1.741420 1.759004 37 H 4.342894 4.372213 4.923052 3.951309 4.192310 38 H 3.698320 3.237081 4.345568 4.434972 4.892674 39 H 3.189964 3.614946 4.318706 3.317543 4.249973 40 H 9.939014 9.661940 9.173357 8.580310 7.094819 41 H 9.677392 9.533619 9.214469 8.179020 6.923602 42 H 9.483208 9.519457 8.879723 7.730640 6.286995 36 37 38 39 40 36 H 0.000000 37 H 3.077004 0.000000 38 H 4.200345 1.752327 0.000000 39 H 3.191088 1.749660 1.748718 0.000000 40 H 7.220813 7.390139 8.504038 8.937686 0.000000 41 H 6.617049 6.543890 7.867863 8.165372 1.762734 42 H 6.284093 7.006123 8.352997 8.436588 1.763520 41 42 41 H 0.000000 42 H 1.774736 0.000000 Interatomic angles: C1-C2-N3=121.5985 C2-N3-C4=119.3494 N3-C4-C5=121.3384 C2-C1-C6=120.9991 C1-C6-C7=123.9488 C6-C7-Si8=106.6353 C7-Si8-C9=109.8359 C7-Si8-C10=113.6311 C9-Si8-C10=106.2597 C7-Si8-C11=108.5889 C9-Si8-C11=109.262 C10-Si8-C11=109.1854 C6-C7-Si12=117.8565 Si8-C7-Si12=111.5479 C7-Si12-C13=108.502 C7-Si12-C14=110.6656 C13-Si12-C14=105.1197 C7-Si12-C15=111.6456 C13-Si12-C15=111.9308 C14-Si12-C15=108.7919 C2-N3-C16=119.5882 C4-N3-C16=121.0565 C2-C1-H17=117.9616 C6-C1-H17=121.0294 C1-C2-H18=121.7106 N3-C2-H18=116.6859 N3-C4-H19=116.8784 C5-C4-H19=121.7795 C4-C5-H20=118.2983 C6-C7-H21=107.1001 Si8-C7-H21=105.1426 Si12-C7-H21=107.767 Si8-C9-H22=108.6496 Si8-C9-H23=113.4589 H22-C9-H23=106.4242 Si8-C9-H24=112.7173 H22-C9-H24=106.7183 H23-C9-H24=108.4721 Si8-C10-H25=107.2601 Si8-C10-H26=112.3133 H25-C10-H26=106.9932 Si8-C10-H27=114.6025 H25-C10-H27=107.0338 H26-C10-H27=108.2408 Si8-C11-H28=109.2266 Si8-C11-H29=112.6018 H28-C11-H29=107.1591 Si8-C11-H30=112.6335 H28-C11-H30=107.0026 H29-C11-H30=107.9266 Si12-C13-H31=108.5795 Si12-C13-H32=115.059 H31-C13-H32=107.1982 Si12-C13-H33=110.9353 H31-C13-H33=106.8184 H32-C13-H33=107.8834 Si12-C14-H34=108.6301 Si12-C14-H35=112.1958 H34-C14-H35=106.9077 Si12-C14-H36=114.362 H34-C14-H36=106.3925 H35-C14-H36=107.9454 Si12-C15-H37=112.8178 Si12-C15-H38=113.2216 H37-C15-H38=107.4353 Si12-C15-H39=108.9545 H37-C15-H39=106.984 H38-C15-H39=107.0963 N3-C16-H40=108.7944 N3-C16-H41=109.0399 H40-C16-H41=109.6267 N3-C16-H42=109.0453 H40-C16-H42=109.6902 H41-C16-H42=110.6123 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.509580 -1.140477 0.304314 2 6 0 -2.862349 -1.163650 0.477996 3 7 0 -3.648913 -0.178315 0.012991 4 6 0 -3.093808 0.849070 -0.653333 5 6 0 -1.747189 0.921326 -0.850301 6 6 0 -0.882353 -0.064504 -0.341456 7 6 0 0.601202 -0.011434 -0.652111 8 14 0 1.278724 1.673939 0.115305 9 6 0 0.787044 3.127307 -0.992440 10 6 0 3.151725 1.735174 0.263463 11 6 0 0.514785 1.906771 1.821541 12 14 0 1.691297 -1.522821 -0.123341 13 6 0 3.331029 -1.426763 -1.041595 14 6 0 0.899696 -3.151522 -0.692604 15 6 0 1.933165 -1.585718 1.743894 16 6 0 -5.127141 -0.250602 0.226575 17 1 0 -0.943046 -1.954559 0.689792 18 1 0 -3.351110 -1.972564 0.978871 19 1 0 -3.758461 1.596875 -1.028884 20 1 0 -1.362063 1.739955 -1.414779 21 1 0 0.698845 0.107854 -1.733462 22 1 0 1.471185 3.953084 -0.807171 23 1 0 -0.211782 3.505085 -0.792331 24 1 0 0.860624 2.891552 -2.052477 25 1 0 3.410186 2.700005 0.697909 26 1 0 3.643943 1.680245 -0.703362 27 1 0 3.578732 0.973342 0.905312 28 1 0 0.923951 2.806306 2.277736 29 1 0 0.731491 1.080190 2.492350 30 1 0 -0.564297 2.032456 1.783144 31 1 0 3.872198 -2.358046 -0.883484 32 1 0 3.983146 -0.621343 -0.731718 33 1 0 3.171158 -1.333538 -2.114718 34 1 0 1.691218 -3.867773 -0.903058 35 1 0 0.328603 -3.032025 -1.611093 36 1 0 0.252608 -3.617642 0.045824 37 1 0 0.993426 -1.646442 2.289373 38 1 0 2.480892 -0.733319 2.133486 39 1 0 2.505558 -2.476487 1.996470 40 1 0 -5.582830 0.628273 -0.199134 41 1 0 -5.328428 -0.286163 1.286234 42 1 0 -5.511004 -1.132629 -0.262910 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5711347 0.3074912 0.2347537 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1427.8519519695 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.66427922 A.U. after 10 cycles Convg = 0.7501D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000794349 -0.012004235 -0.000726069 2 6 -0.000010523 0.000114983 -0.000022011 3 7 0.000037997 -0.000182351 -0.000003568 4 6 0.000024443 0.000010173 0.000009004 5 6 -0.000060157 -0.000150424 -0.000075689 6 6 0.000985564 0.023091535 0.001389062 7 6 -0.001035180 -0.019145058 -0.001306352 8 14 0.000202159 -0.000005853 0.000019205 9 6 -0.000027444 0.000029156 -0.000011648 10 6 -0.000045790 0.000007204 -0.000015063 11 6 -0.000050982 0.000020952 0.000012067 12 14 0.000468923 0.008187693 0.000536819 13 6 0.000071448 -0.000016034 -0.000015604 14 6 -0.000054365 -0.000058138 0.000070752 15 6 -0.000035453 0.000036128 0.000076606 16 6 -0.000023122 0.000089780 0.000010858 17 1 0.000009398 -0.000001205 0.000018697 18 1 -0.000002062 -0.000028523 -0.000012960 19 1 -0.000001550 0.000007072 -0.000012068 20 1 0.000097474 -0.000017640 -0.000112381 21 1 0.000047437 -0.000068160 -0.000008522 22 1 -0.000008056 -0.000005184 -0.000025234 23 1 -0.000013986 0.000050405 0.000042538 24 1 0.000011928 -0.000017034 0.000013973 25 1 0.000003045 -0.000006487 0.000008235 26 1 0.000007362 -0.000003456 0.000006543 27 1 0.000040379 0.000016401 -0.000021377 28 1 -0.000001797 0.000009071 -0.000008315 29 1 0.000041870 -0.000022508 0.000040328 30 1 0.000022249 -0.000003257 0.000011880 31 1 0.000001563 -0.000055404 0.000004206 32 1 0.000056781 0.000006830 -0.000019928 33 1 -0.000024651 0.000027613 0.000004537 34 1 0.000029285 -0.000024880 0.000008931 35 1 0.000000974 0.000025238 0.000022211 36 1 0.000032368 0.000049944 0.000027372 37 1 0.000015075 0.000013390 0.000028423 38 1 -0.000012888 0.000040758 0.000026147 39 1 -0.000010440 -0.000018747 -0.000005757 40 1 -0.000016561 -0.000001369 -0.000001209 41 1 0.000041372 -0.000003821 -0.000008896 42 1 -0.000019737 0.000005443 0.000024257 ------------------------------------------------------------------- Cartesian Forces: Max 0.023091535 RMS 0.002979384 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000205( 1) 3 N 2 -0.000021( 2) 1 -0.000853( 42) 4 C 3 0.000144( 3) 2 -0.000409( 43) 1 -0.000760( 82) 0 5 C 4 0.000190( 4) 3 -0.000048( 44) 2 -0.000371( 83) 0 6 C 1 -0.000143( 5) 2 -0.001023( 45) 3 -0.000818( 84) 0 7 C 6 -0.000191( 6) 1 0.000760( 46) 2 -0.000287( 85) 0 8 Si 7 0.000019( 7) 6 -0.000401( 47) 1 -0.000961( 86) 0 9 C 8 -0.000024( 8) 7 -0.000234( 48) 6 -0.000018( 87) 0 10 C 8 0.000018( 9) 7 0.000006( 49) 6 0.000137( 88) 0 11 C 8 0.000022( 10) 7 -0.000008( 50) 6 -0.000272( 89) 0 12 Si 7 -0.000123( 11) 6 -0.000923( 51) 1 0.026851( 90) 0 13 C 12 0.000036( 12) 7 -0.000310( 52) 6 0.000046( 91) 0 14 C 12 0.000040( 13) 7 -0.000317( 53) 6 -0.000168( 92) 0 15 C 12 -0.000039( 14) 7 -0.000112( 54) 6 0.000510( 93) 0 16 C 3 0.000026( 15) 2 -0.000031( 55) 1 -0.000122( 94) 0 17 H 1 -0.000017( 16) 2 -0.000024( 56) 3 -0.000002( 95) 0 18 H 2 -0.000005( 17) 1 -0.000024( 57) 6 0.000049( 96) 0 19 H 4 -0.000008( 18) 3 0.000018( 58) 2 -0.000013( 97) 0 20 H 5 0.000136( 19) 4 0.000118( 59) 3 0.000039( 98) 0 21 H 7 -0.000025( 20) 6 0.000031( 60) 1 0.000154( 99) 0 22 H 9 0.000014( 21) 8 -0.000038( 61) 7 0.000026( 100) 0 23 H 9 0.000024( 22) 8 -0.000018( 62) 7 -0.000118( 101) 0 24 H 9 -0.000015( 23) 8 0.000038( 63) 7 0.000012( 102) 0 25 H 10 0.000005( 24) 8 -0.000019( 64) 7 0.000006( 103) 0 26 H 10 -0.000004( 25) 8 -0.000011( 65) 7 0.000015( 104) 0 27 H 10 -0.000034( 26) 8 0.000065( 66) 7 0.000024( 105) 0 28 H 11 -0.000005( 27) 8 -0.000020( 67) 7 -0.000011( 106) 0 29 H 11 -0.000041( 28) 8 0.000094( 68) 7 -0.000020( 107) 0 30 H 11 0.000016( 29) 8 -0.000009( 69) 7 -0.000037( 108) 0 31 H 13 -0.000017( 30) 12 -0.000033( 70) 7 -0.000098( 109) 0 32 H 13 0.000033( 31) 12 0.000042( 71) 7 -0.000086( 110) 0 33 H 13 0.000009( 32) 12 -0.000009( 72) 7 -0.000069( 111) 0 34 H 14 -0.000033( 33) 12 -0.000045( 73) 7 -0.000007( 112) 0 35 H 14 0.000028( 34) 12 0.000035( 74) 7 -0.000014( 113) 0 36 H 14 -0.000018( 35) 12 0.000081( 75) 7 0.000092( 114) 0 37 H 15 0.000019( 36) 12 -0.000059( 76) 7 -0.000013( 115) 0 38 H 15 -0.000049( 37) 12 -0.000020( 77) 7 0.000012( 116) 0 39 H 15 0.000009( 38) 12 0.000040( 78) 7 0.000010( 117) 0 40 H 16 -0.000016( 39) 3 0.000010( 79) 2 -0.000003( 118) 0 41 H 16 -0.000020( 40) 3 -0.000008( 80) 2 0.000072( 119) 0 42 H 16 0.000021( 41) 3 0.000039( 81) 2 0.000027( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.026851351 RMS 0.002462939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 28 out of a maximum of 130 on scan point 20 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 22 23 24 25 27 28 Eigenvalues --- 0.00003 0.00199 0.00259 0.00321 0.00550 Eigenvalues --- 0.00800 0.01711 0.03632 0.04134 0.04217 Eigenvalues --- 0.05485 0.06655 0.07841 0.07995 0.08105 Eigenvalues --- 0.08220 0.08321 0.08398 0.08510 0.08956 Eigenvalues --- 0.09150 0.09292 0.09586 0.09739 0.10035 Eigenvalues --- 0.10702 0.11808 0.13116 0.13847 0.16196 Eigenvalues --- 0.17259 0.17802 0.18321 0.18518 0.18756 Eigenvalues --- 0.18958 0.19594 0.19904 0.20048 0.20198 Eigenvalues --- 0.20676 0.21796 0.22054 0.22764 0.23274 Eigenvalues --- 0.23633 0.24513 0.27148 0.28438 0.29526 Eigenvalues --- 0.30043 0.30193 0.30374 0.30751 0.31204 Eigenvalues --- 0.31728 0.31766 0.32015 0.32518 0.32720 Eigenvalues --- 0.33151 0.33351 0.33395 0.33730 0.33931 Eigenvalues --- 0.34158 0.34266 0.34730 0.35117 0.35188 Eigenvalues --- 0.35686 0.36403 0.36625 0.37472 0.37624 Eigenvalues --- 0.38190 0.38398 0.38414 0.38430 0.38466 Eigenvalues --- 0.38500 0.38529 0.38564 0.38625 0.38641 Eigenvalues --- 0.38694 0.38877 0.39140 0.39290 0.39414 Eigenvalues --- 0.39561 0.39999 0.40221 0.40631 0.40833 Eigenvalues --- 0.41177 0.41256 0.41309 0.41386 0.41611 Eigenvalues --- 0.43374 0.44761 0.46814 0.47275 0.49134 Eigenvalues --- 0.51396 0.51789 0.54092 0.56300 0.58335 Eigenvalues --- 0.61628 0.68762 0.74535 0.79357 0.83982 Eigenvalues --- 1.16580 2.15774 3.50443 24.157771000.00000 RFO step: Lambda=-3.23366271D-05. Quartic linear search produced a step of 0.03004. Maximum step size ( 0.141) exceeded in Quadratic search. -- Step size scaled by 0.244 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57772 -0.00020 0.00000 -0.00027 -0.00027 2.57745 r2 2.53941 -0.00002 0.00000 0.00035 0.00036 2.53977 r3 2.54071 0.00014 0.00000 -0.00029 -0.00030 2.54042 r4 2.57544 0.00019 0.00000 0.00023 0.00024 2.57568 r5 2.65111 -0.00014 0.00000 0.00031 0.00032 2.65143 r6 2.86607 -0.00019 0.00001 -0.00017 -0.00017 2.86591 r7 3.72638 0.00002 0.00001 -0.00024 -0.00024 3.72614 r8 3.57609 -0.00002 0.00000 0.00017 0.00017 3.57626 r9 3.55240 0.00002 0.00000 -0.00003 -0.00003 3.55237 r10 3.56004 0.00002 0.00000 -0.00002 -0.00003 3.56001 r11 3.66051 -0.00012 0.00001 -0.00006 -0.00005 3.66046 r12 3.55607 0.00004 0.00000 0.00006 0.00006 3.55614 r13 3.58717 0.00004 0.00000 0.00008 0.00008 3.58725 r14 3.56003 -0.00004 0.00000 -0.00007 -0.00007 3.55996 r15 2.82576 0.00003 0.00000 -0.00003 -0.00003 2.82572 r16 2.01083 -0.00002 0.00000 0.00004 0.00004 2.01087 r17 2.02130 -0.00001 0.00000 0.00005 0.00006 2.02136 r18 2.01946 -0.00001 0.00000 -0.00007 -0.00007 2.01938 r19 2.01512 0.00014 0.00000 0.00003 0.00002 2.01514 r20 2.06412 -0.00003 0.00000 0.00003 0.00003 2.06415 r21 2.05649 0.00001 0.00000 -0.00004 -0.00004 2.05645 r22 2.05313 0.00002 0.00000 0.00009 0.00009 2.05322 r23 2.05683 -0.00002 0.00000 -0.00001 -0.00001 2.05682 r24 2.05837 0.00001 0.00000 0.00000 0.00000 2.05837 r25 2.05281 0.00000 0.00000 0.00001 0.00001 2.05282 r26 2.04814 -0.00003 0.00000 0.00000 0.00000 2.04815 r27 2.05685 -0.00001 0.00000 0.00003 0.00003 2.05688 r28 2.05293 -0.00004 0.00000 -0.00005 -0.00005 2.05288 r29 2.05424 0.00002 0.00000 0.00001 0.00001 2.05425 r30 2.05724 -0.00002 0.00000 -0.00003 -0.00003 2.05721 r31 2.04404 0.00003 0.00000 0.00008 0.00007 2.04411 r32 2.05784 0.00001 0.00000 0.00000 0.00000 2.05784 r33 2.05608 -0.00003 0.00000 -0.00003 -0.00003 2.05605 r34 2.05629 0.00003 0.00000 0.00001 0.00001 2.05630 r35 2.05387 -0.00002 0.00000 0.00002 0.00002 2.05389 r36 2.05654 0.00002 0.00000 0.00001 0.00001 2.05655 r37 2.05135 -0.00005 0.00000 0.00000 0.00000 2.05135 r38 2.05702 0.00001 0.00000 0.00000 0.00000 2.05702 r39 2.03644 -0.00002 0.00000 -0.00009 -0.00009 2.03635 r40 2.03938 -0.00002 0.00001 0.00026 0.00026 2.03964 r41 2.03961 0.00002 -0.00001 -0.00018 -0.00018 2.03942 a1 2.12229 -0.00085 0.00000 -0.00002 -0.00002 2.12227 a2 2.08304 -0.00041 0.00000 0.00003 0.00003 2.08307 a3 2.11776 -0.00005 0.00000 0.00002 0.00003 2.11778 a4 2.11183 -0.00102 0.00000 -0.00007 -0.00007 2.11176 a5 2.16331 0.00076 -0.00002 -0.00025 -0.00027 2.16304 a6 1.86114 -0.00040 0.00000 -0.00025 -0.00024 1.86089 a7 1.91700 -0.00023 0.00001 -0.00084 -0.00083 1.91617 a8 1.98324 0.00001 0.00000 -0.00018 -0.00018 1.98306 a9 1.89523 -0.00001 0.00001 0.00024 0.00025 1.89548 a10 2.05698 -0.00092 0.00003 0.00011 0.00014 2.05713 a11 1.89372 -0.00031 0.00001 -0.00076 -0.00075 1.89297 a12 1.93148 -0.00032 0.00001 -0.00015 -0.00014 1.93133 a13 1.94858 -0.00011 0.00001 0.00035 0.00036 1.94895 a14 2.08721 -0.00003 0.00000 -0.00103 -0.00104 2.08617 a15 2.05882 -0.00002 0.00000 0.00015 0.00016 2.05897 a16 2.12425 -0.00002 0.00000 0.00021 0.00021 2.12446 a17 2.03991 0.00002 0.00000 0.00017 0.00017 2.04008 a18 2.06470 0.00012 -0.00001 -0.00003 -0.00004 2.06466 a19 1.86925 0.00003 0.00000 -0.00002 -0.00002 1.86923 a20 1.89629 -0.00004 0.00000 0.00047 0.00046 1.89676 a21 1.98023 -0.00002 0.00001 -0.00092 -0.00091 1.97932 a22 1.96729 0.00004 0.00000 0.00036 0.00036 1.96765 a23 1.87204 -0.00002 0.00000 0.00014 0.00013 1.87217 a24 1.96024 -0.00001 0.00001 -0.00011 -0.00010 1.96014 a25 2.00019 0.00006 -0.00001 -0.00003 -0.00004 2.00015 a26 1.90636 -0.00002 0.00000 -0.00016 -0.00016 1.90620 a27 1.96527 0.00009 -0.00002 0.00016 0.00013 1.96541 a28 1.96582 -0.00001 0.00002 0.00008 0.00010 1.96593 a29 1.89507 -0.00003 -0.00001 0.00035 0.00034 1.89541 a30 2.00816 0.00004 -0.00001 -0.00044 -0.00044 2.00771 a31 1.93619 -0.00001 0.00002 0.00008 0.00010 1.93628 a32 1.89595 -0.00005 0.00000 -0.00005 -0.00005 1.89590 a33 1.95819 0.00003 -0.00001 0.00038 0.00037 1.95856 a34 1.99599 0.00008 0.00001 -0.00034 -0.00033 1.99566 a35 1.96904 -0.00006 0.00001 0.00027 0.00028 1.96932 a36 1.97609 -0.00002 0.00000 -0.00025 -0.00024 1.97585 a37 1.90161 0.00004 -0.00001 -0.00017 -0.00018 1.90143 a38 1.89882 0.00001 0.00000 -0.00002 -0.00001 1.89881 a39 1.90310 -0.00001 0.00001 0.00035 0.00036 1.90347 a40 1.90320 0.00004 -0.00001 -0.00025 -0.00026 1.90294 d1 0.01348 -0.00076 -0.00001 -0.00048 -0.00049 0.01299 d2 -0.01659 -0.00037 0.00002 0.00045 0.00047 -0.01612 d3 0.02763 -0.00082 0.00000 -0.00044 -0.00044 0.02719 d4 3.21533 -0.00029 0.00002 0.00005 0.00007 3.21540 d6 4.94130 -0.00002 -0.00003 0.00251 0.00248 4.94378 d7 2.86673 0.00014 -0.00002 0.00246 0.00244 2.86917 d8 0.74251 -0.00027 0.00000 0.00177 0.00177 0.74429 d10 2.86174 0.00005 0.00000 -0.00026 -0.00026 2.86148 d11 0.85729 -0.00017 0.00002 -0.00103 -0.00101 0.85629 d12 5.02273 0.00051 0.00000 -0.00073 -0.00073 5.02200 d13 3.13972 -0.00012 0.00030 0.00647 0.00677 3.14648 d14 3.14951 0.00000 0.00001 0.00054 0.00055 3.15006 d15 3.15446 0.00005 -0.00001 -0.00032 -0.00034 3.15413 d16 3.11308 -0.00001 0.00001 0.00008 0.00009 3.11318 d17 3.10492 0.00004 -0.00001 -0.00040 -0.00042 3.10450 d18 8.40516 0.00015 0.00004 -0.00081 -0.00077 8.40439 d19 3.53761 0.00003 0.00003 0.00673 0.00676 3.54437 d20 1.47552 -0.00012 0.00003 0.00665 0.00668 1.48220 d21 5.59820 0.00001 0.00002 0.00722 0.00725 5.60545 d22 3.14472 0.00001 -0.00006 -0.00220 -0.00226 3.14245 d23 1.09781 0.00002 -0.00007 -0.00221 -0.00228 1.09553 d24 5.21576 0.00002 -0.00007 -0.00205 -0.00212 5.21364 d25 3.08751 -0.00001 0.00014 0.00504 0.00518 3.09269 d26 1.01192 -0.00002 0.00015 0.00508 0.00524 1.01715 d27 5.16004 -0.00004 0.00015 0.00492 0.00508 5.16511 d28 3.31279 -0.00010 0.00027 -0.00093 -0.00065 3.31214 d29 1.21665 -0.00009 0.00029 -0.00090 -0.00061 1.21604 d30 5.35643 -0.00007 0.00028 -0.00055 -0.00027 5.35616 d31 2.59510 -0.00001 0.00019 -0.00329 -0.00310 2.59200 d32 0.53612 -0.00001 0.00020 -0.00344 -0.00324 0.53288 d33 4.66608 0.00009 0.00020 -0.00352 -0.00332 4.66276 d34 1.01967 -0.00001 -0.00006 -0.00210 -0.00216 1.01751 d35 -1.11473 0.00001 -0.00007 -0.00225 -0.00232 -1.11705 d36 3.09063 0.00001 -0.00006 -0.00196 -0.00202 3.08860 d37 -3.15669 0.00000 0.00248 0.08273 0.08521 -3.07148 d38 1.04040 0.00007 0.00239 0.08077 0.08316 1.12357 d39 -1.06921 0.00003 0.00240 0.08031 0.08271 -0.98650 d5 10.36269 -0.00096 0.00004 -0.00169 -0.00164 10.36105 d9 6.28319 0.02685 0.00000 0.00000 0.00000 6.28319 Item Value Threshold Converged? Maximum Force 0.001023 0.002500 YES RMS Force 0.000241 0.001667 YES Maximum Displacement 0.085210 0.010000 NO RMS Displacement 0.013346 0.006667 NO Predicted change in Energy=-7.245259D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.363926( 1) 3 3 N 2 1.343988( 2) 1 121.597( 42) 4 4 C 3 1.344330( 3) 2 119.351( 43) 1 0.745( 82) 0 5 5 C 4 1.362989( 4) 3 121.340( 44) 2 -0.924( 83) 0 6 6 C 1 1.403077( 5) 2 120.995( 45) 3 1.558( 84) 0 7 7 C 6 1.516572( 6) 1 123.933( 46) 2 184.229( 85) 0 8 8 Si 7 1.971788( 7) 6 106.621( 47) 1 593.644( 86) 0 9 9 C 8 1.892477( 8) 7 109.788( 48) 6 283.258( 87) 0 10 10 C 8 1.879834( 9) 7 113.621( 49) 6 164.391( 88) 0 11 11 C 8 1.883878( 10) 7 108.603( 50) 6 42.644( 89) 0 12 12 Si 7 1.937031( 11) 6 117.865( 51) 1 360.000( 90) 0 13 13 C 12 1.881826( 12) 7 108.459( 52) 6 163.951( 91) 0 14 14 C 12 1.898291( 13) 7 110.657( 53) 6 49.062( 92) 0 15 15 C 12 1.883849( 14) 7 111.666( 54) 6 287.739( 93) 0 16 16 C 3 1.495309( 15) 2 119.529( 55) 1 180.280( 94) 0 17 17 H 1 1.064108( 16) 2 117.971( 56) 3 180.485( 95) 0 18 18 H 2 1.069657( 17) 1 121.723( 57) 6 180.718( 96) 0 19 19 H 4 1.068611( 18) 3 116.888( 58) 2 178.372( 97) 0 20 20 H 5 1.066366( 19) 4 118.296( 59) 3 177.875( 98) 0 21 21 H 7 1.092299( 20) 6 107.099( 60) 1 481.536( 99) 0 22 22 H 9 1.088226( 21) 8 108.676( 61) 7 203.077(100) 0 23 23 H 9 1.086518( 22) 8 113.407( 62) 7 84.924(101) 0 24 24 H 9 1.088422( 23) 8 112.738( 63) 7 321.168(102) 0 25 25 H 10 1.089241( 24) 8 107.268( 64) 7 180.049(103) 0 26 26 H 10 1.086306( 25) 8 112.308( 65) 7 62.769(104) 0 27 27 H 10 1.083833( 26) 8 114.600( 66) 7 298.720(105) 0 28 28 H 11 1.088452( 27) 8 109.217( 67) 7 177.198(106) 0 29 29 H 11 1.086336( 28) 8 112.609( 68) 7 58.279(107) 0 30 30 H 11 1.087061( 29) 8 112.639( 69) 7 295.939(108) 0 31 31 H 13 1.088630( 30) 12 108.599( 70) 7 189.771(109) 0 32 32 H 13 1.081697( 31) 12 115.033( 71) 7 69.674(110) 0 33 33 H 13 1.088963( 32) 12 110.941( 72) 7 306.885(111) 0 34 34 H 14 1.088016( 33) 12 108.627( 73) 7 148.510(112) 0 35 35 H 14 1.088147( 34) 12 112.217( 74) 7 30.532(113) 0 36 36 H 14 1.086872( 35) 12 114.343( 75) 7 267.156(114) 0 37 37 H 15 1.088281( 36) 12 112.834( 76) 7 58.299(115) 0 38 38 H 15 1.085530( 37) 12 113.208( 77) 7 -64.002(116) 0 39 39 H 15 1.088530( 38) 12 108.944( 78) 7 176.964(117) 0 40 40 H 16 1.077589( 39) 3 108.794( 79) 2 -175.983(118) 0 41 41 H 16 1.079333( 40) 3 109.061( 80) 2 64.376(119) 0 42 42 H 16 1.079216( 41) 3 109.031( 81) 2 -56.522(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.363926 3 7 0 1.144747 0.000000 2.068098 4 6 0 2.319880 0.015227 1.415370 5 6 0 2.374440 0.011908 0.053478 6 6 0 1.202289 -0.032698 -0.722535 7 6 0 1.284280 0.057891 -2.234177 8 14 0 2.331775 -1.500247 -2.836597 9 6 0 4.171601 -1.200391 -2.510112 10 6 0 2.172689 -1.848834 -4.676965 11 6 0 1.767939 -3.014374 -1.867832 12 14 0 -0.373076 0.228890 -3.222113 13 6 0 0.030110 0.808783 -4.966371 14 6 0 -1.456403 1.599956 -2.480435 15 6 0 -1.350606 -1.381488 -3.224653 16 6 0 1.090788 -0.006363 3.562419 17 1 0 -0.939775 0.007961 -0.499085 18 1 0 -0.909755 0.013333 1.926361 19 1 0 3.204807 0.041710 2.013813 20 1 0 3.331611 0.059330 -0.414189 21 1 0 1.903648 0.925948 -2.470772 22 1 0 4.751852 -1.828824 -3.182881 23 1 0 4.479467 -1.463128 -1.501793 24 1 0 4.471435 -0.172449 -2.705302 25 1 0 2.786221 -2.722074 -4.894860 26 1 0 2.553426 -1.033487 -5.285496 27 1 0 1.166128 -2.077451 -5.007515 28 1 0 2.304992 -3.890171 -2.227388 29 1 0 0.707497 -3.216632 -1.988994 30 1 0 1.973097 -2.930484 -0.803607 31 1 0 -0.899313 1.072400 -5.468164 32 1 0 0.532615 0.078883 -5.586695 33 1 0 0.643176 1.708533 -4.945426 34 1 0 -2.037631 2.054424 -3.280068 35 1 0 -0.864145 2.393562 -2.029345 36 1 0 -2.172246 1.253801 -1.739465 37 1 0 -1.593597 -1.729601 -2.222591 38 1 0 -0.839295 -2.191470 -3.735402 39 1 0 -2.294181 -1.221299 -3.743210 40 1 0 2.095043 0.066073 3.946376 41 1 0 0.639526 -0.928738 3.894906 42 1 0 0.513502 0.841747 3.897320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363926 0.000000 3 N 2.363784 1.343988 0.000000 4 C 2.717600 2.320501 1.344330 0.000000 5 C 2.375072 2.712081 2.360292 1.362989 0.000000 6 C 1.403077 2.408295 2.791417 2.412870 1.406458 7 C 2.577649 3.820873 4.304926 3.793874 2.534546 8 Si 3.966636 5.033121 5.264580 4.513981 3.262049 9 C 5.014365 5.818193 5.618077 4.507328 3.357298 10 C 5.478391 6.680654 7.068998 6.372828 5.087254 11 C 3.962430 4.759865 4.996635 4.501392 3.635610 12 Si 3.251706 4.606879 5.508404 5.366928 4.280820 13 C 5.031886 6.381825 7.168005 6.826375 5.597300 14 C 3.291432 4.411358 5.478594 5.652343 4.859832 15 C 3.759126 4.978725 6.012362 6.078905 5.153994 16 C 3.725679 2.454227 1.495309 2.474056 3.736411 17 H 1.064108 2.086636 3.306921 3.780284 3.359965 18 H 2.130423 1.069657 2.059429 3.269811 3.780692 19 H 3.785230 3.270303 2.061196 1.068611 2.129158 20 H 3.357783 3.776883 3.308722 2.091131 1.066366 21 H 3.253609 4.380202 4.694108 4.013074 2.725610 22 H 6.004617 6.826284 6.627864 5.518960 4.417511 23 H 4.945882 5.515316 5.099531 3.919079 3.004286 24 H 5.228970 6.048312 5.820819 4.652348 3.470193 25 H 6.255586 7.371913 7.654208 6.894148 5.668356 26 H 5.960247 7.197423 7.558294 6.786453 5.443301 27 H 5.545346 6.802273 7.374317 6.853021 5.607057 28 H 5.040603 5.774422 5.910228 5.340603 4.520331 29 H 3.847514 4.699930 5.195950 4.963303 4.168196 30 H 3.623069 4.144761 4.185760 3.704231 3.090848 31 H 5.644433 6.973970 7.881844 7.672278 6.506199 32 H 5.612581 6.971444 7.679635 7.226845 5.933663 33 H 5.271622 6.568157 7.236033 6.792521 5.555614 34 H 4.373950 5.471680 6.553706 6.722601 5.894978 35 H 3.254862 4.241482 5.153040 5.259330 4.527566 36 H 3.052279 3.990201 5.203075 5.627277 5.042746 37 H 3.235890 4.288844 5.375878 5.620898 4.894759 38 H 4.411370 5.613387 6.513032 6.432756 5.434941 39 H 4.557023 5.730417 6.862150 7.030612 6.142610 40 H 4.468496 3.326051 2.106029 2.541482 3.903288 41 H 4.054853 2.770813 2.110694 3.140503 4.318716 42 H 4.020115 2.718512 2.110228 3.179027 4.350499 6 7 8 9 10 6 C 0.000000 7 C 1.516572 0.000000 8 Si 2.810462 1.971788 0.000000 9 C 3.657288 3.161651 1.892477 0.000000 10 C 4.458424 3.223676 1.879834 3.018506 0.000000 11 C 3.243771 3.131604 1.883878 3.079067 3.068149 12 Si 2.966158 1.937031 3.233381 4.817041 3.593668 13 C 4.482437 3.098656 3.894255 5.217465 3.425978 14 C 3.581120 3.154355 4.907994 6.286276 5.467103 15 C 3.820615 3.161562 3.704675 5.571188 3.839431 16 C 4.286485 5.800180 6.687237 6.913230 8.511913 17 H 2.154071 2.821251 4.294379 5.624101 5.530805 18 H 3.388141 4.703813 5.956863 6.853876 7.521506 19 H 3.391639 4.661985 5.163942 4.789928 7.028936 20 H 2.153499 2.739329 3.049593 2.585610 4.812012 21 H 2.113585 1.092299 2.490691 3.109096 3.555149 22 H 4.677475 4.060023 2.466708 1.088226 2.980733 23 H 3.659681 3.613738 2.528964 1.086518 3.943566 24 H 3.825991 3.230010 2.521593 1.088422 3.461496 25 H 5.210554 4.130770 2.436355 3.149892 1.089241 26 H 4.862897 3.480285 2.502818 3.217002 1.086306 27 H 4.747986 3.502149 2.530767 4.004888 1.083833 28 H 4.284931 4.077878 2.466493 3.286196 3.191393 29 H 3.462105 3.333960 2.510515 4.041882 3.353036 30 H 2.999646 3.383989 2.511429 3.277012 4.026501 31 H 5.306502 4.031870 4.897304 6.295222 4.312400 32 H 4.911311 3.435815 3.646048 4.933977 2.689525 33 H 4.601880 3.238288 4.194615 5.180963 3.881539 34 H 4.625379 4.014365 5.650138 7.052745 5.908768 35 H 3.444509 3.180102 5.101697 6.205351 5.850657 36 H 3.751894 3.690869 5.392094 6.845535 6.093743 37 H 3.598142 3.387837 3.979718 5.796572 4.497008 38 H 4.231517 3.438441 3.367688 5.252871 3.174270 39 H 4.771012 4.088874 4.722206 6.582348 4.606368 40 H 4.754524 6.233509 6.965495 6.899440 8.833738 41 H 4.737124 6.241378 6.964442 7.319400 8.756377 42 H 4.752067 6.229268 7.357764 7.655534 9.138408 11 12 13 14 15 11 C 0.000000 12 Si 4.115432 0.000000 13 C 5.218958 1.881826 0.000000 14 C 5.662482 1.898291 3.002591 0.000000 15 C 3.772612 1.883849 3.120455 3.074745 0.000000 16 C 6.244540 6.944647 8.633062 6.751631 7.342732 17 H 4.282486 2.790133 4.640973 2.593665 3.086757 18 H 5.543731 5.180857 7.001846 4.715512 5.354701 19 H 5.145037 6.344384 7.706495 6.659826 7.086522 20 H 3.742433 4.651655 5.673090 5.437645 5.647815 21 H 3.988494 2.496773 3.122801 3.427000 4.059897 22 H 3.469672 5.522736 5.694967 7.126878 6.118974 23 H 3.145271 5.419372 6.079610 6.750910 6.079856 24 H 4.010833 4.888502 5.079430 6.191223 5.968890 25 H 3.207060 4.635452 4.479755 6.519911 4.658336 26 H 4.027571 3.796782 3.140529 5.557168 4.428277 27 H 3.331308 3.297880 3.102027 5.175628 3.161789 28 H 1.088452 5.012803 5.895531 6.659852 4.544383 29 H 1.086336 3.815736 5.052483 5.303159 3.021654 30 H 1.087061 4.619020 5.923337 5.924366 4.394070 31 H 6.064515 2.456253 1.088630 3.084670 3.355379 32 H 4.992415 2.536538 1.081697 3.989826 3.355361 33 H 5.748263 2.488356 1.088963 3.239785 4.060105 34 H 6.493803 2.471169 2.944620 1.088016 3.504363 35 H 6.016620 2.519852 3.455045 1.088147 3.989537 36 H 5.810236 2.546704 3.932090 1.086872 3.134585 37 H 3.616133 2.514837 4.075309 3.342343 1.088281 38 H 3.310990 2.517731 3.357479 4.041124 1.085530 39 H 4.820060 2.462770 3.319590 3.202491 1.088530 40 H 6.587956 7.583229 9.178923 7.501298 8.086506 41 H 6.231559 7.281306 9.050557 7.171623 7.406329 42 H 7.048422 7.200552 8.876923 6.717974 7.690264 16 17 18 19 20 16 C 0.000000 17 H 4.540838 0.000000 18 H 2.584423 2.425638 0.000000 19 H 2.620986 4.846995 4.115589 0.000000 20 H 4.564977 4.272539 4.844531 2.431375 0.000000 21 H 6.158680 3.579847 5.299329 4.752515 2.649460 22 H 7.888208 6.555239 7.845489 5.735667 3.639762 23 H 6.265106 5.704183 6.555600 4.030978 2.195071 24 H 7.123250 5.846463 7.102396 4.890834 2.569459 25 H 9.042961 6.376438 8.226284 7.452750 5.301893 26 H 9.026621 6.016377 8.068478 7.406771 5.052668 27 H 8.816964 5.395341 7.533877 7.612234 5.509428 28 H 7.076731 5.358262 6.544125 5.852960 4.465445 29 H 6.424245 3.915524 5.327118 5.733743 4.483070 30 H 5.328333 4.148736 4.942633 4.276553 3.306992 31 H 9.309976 5.081969 7.469989 8.595702 6.668560 32 H 9.166522 5.296861 7.650539 8.056657 5.881291 33 H 8.690492 5.016735 7.246155 7.600741 5.520839 34 H 7.800864 3.623143 5.704828 7.717470 6.404875 35 H 6.391340 2.835226 4.616837 6.199573 5.065742 36 H 6.351801 2.147008 4.070740 6.668505 5.785807 37 H 6.606195 2.533195 4.551842 6.641487 5.543309 38 H 7.858633 3.914249 6.076322 7.375319 5.787316 39 H 8.142868 3.724223 5.965316 8.060854 6.661226 40 H 1.077589 5.382901 3.621057 2.228670 4.532513 41 H 1.079333 4.762221 2.676366 3.325800 5.176089 42 H 1.079216 4.704848 2.568387 3.380943 5.209896 21 22 23 24 25 21 H 0.000000 22 H 4.025932 0.000000 23 H 3.644372 1.741834 0.000000 24 H 2.802679 1.746509 1.764753 0.000000 25 H 4.468019 2.755444 3.995614 3.759614 0.000000 26 H 3.490597 3.144300 4.267392 3.328295 1.748746 27 H 3.999925 4.030946 4.862684 4.455813 1.747264 28 H 4.838937 3.339049 3.338468 4.329357 2.951515 29 H 4.338646 4.439390 4.188066 4.893605 3.606901 30 H 4.201943 3.820482 2.987053 4.179102 4.176476 31 H 4.106385 6.750946 7.147886 6.166683 5.320701 32 H 3.508023 5.217243 5.885734 4.886706 3.660974 33 H 2.885332 5.700936 6.052700 4.817864 4.921938 34 H 4.178767 7.822156 7.616298 6.903423 6.977967 35 H 3.163768 7.120296 6.611094 5.959005 6.906958 36 H 4.153939 7.715514 7.189122 6.863346 7.095807 37 H 4.398211 6.418468 6.121492 6.280314 5.225784 38 H 4.340659 5.630072 5.814527 5.774201 3.843207 39 H 4.883803 7.094338 7.138959 6.924658 5.421171 40 H 6.477331 7.840637 6.140560 7.067457 9.296179 41 H 6.749794 8.235074 6.644928 7.669305 9.224116 42 H 6.518604 8.673223 7.084613 7.764563 9.755434 26 27 28 29 30 26 H 0.000000 27 H 1.758332 0.000000 28 H 4.192182 3.508856 0.000000 29 H 4.363542 3.258764 1.749993 0.000000 30 H 4.901296 4.364826 1.748801 1.757488 0.000000 31 H 4.048399 3.794707 6.737752 5.751717 6.784682 32 H 2.326320 2.320897 5.493601 4.882054 5.831742 33 H 3.359074 3.822435 6.441650 5.744726 6.359547 34 H 5.885129 5.506408 7.436714 6.081663 6.860620 35 H 5.833265 5.742949 7.040451 5.826316 6.156122 36 H 6.335455 5.737780 6.836971 5.323528 5.963886 37 H 5.202284 3.936100 4.457250 2.749702 4.022057 38 H 3.905671 2.377602 3.878947 2.548228 4.129299 39 H 5.090502 3.782221 5.529284 4.008578 5.456394 40 H 9.308416 9.253634 7.335619 6.923153 5.617523 41 H 9.378366 8.991659 7.001881 6.313426 5.278391 42 H 9.591762 9.393813 7.944339 7.152395 6.201520 31 32 33 34 35 31 H 0.000000 32 H 1.746866 0.000000 33 H 1.748483 1.754768 0.000000 34 H 2.654789 3.978625 3.174867 0.000000 35 H 3.684045 4.468045 3.353328 1.748254 0.000000 36 H 3.944168 4.847462 4.290870 1.741429 1.759038 37 H 4.343614 4.371337 4.923185 3.954019 4.191649 38 H 3.695797 3.234799 4.344181 4.435195 4.892216 39 H 3.190952 3.616584 4.319410 3.318234 4.248477 40 H 9.930379 9.660269 9.158042 8.558857 7.062807 41 H 9.697404 9.535590 9.225328 8.218678 6.956683 42 H 9.474257 9.514666 8.886073 7.713220 6.279443 36 37 38 39 40 36 H 0.000000 37 H 3.077163 0.000000 38 H 4.198859 1.752396 0.000000 39 H 3.186845 1.749706 1.748710 0.000000 40 H 7.207582 7.408554 8.527401 8.947198 0.000000 41 H 6.664508 6.561401 7.874199 8.187371 1.763754 42 H 6.257506 6.964554 8.323997 8.397437 1.762199 41 42 41 H 0.000000 42 H 1.774966 0.000000 Interatomic angles: C1-C2-N3=121.597 C2-N3-C4=119.3509 N3-C4-C5=121.3399 C2-C1-C6=120.9951 C1-C6-C7=123.9332 C6-C7-Si8=106.6214 C7-Si8-C9=109.7884 C7-Si8-C10=113.6208 C9-Si8-C10=106.293 C7-Si8-C11=108.6031 C9-Si8-C11=109.2446 C10-Si8-C11=109.2127 C6-C7-Si12=117.8646 Si8-C7-Si12=111.6216 C7-Si12-C13=108.4591 C7-Si12-C14=110.6573 C13-Si12-C14=105.1798 C7-Si12-C15=111.6665 C13-Si12-C15=111.9222 C14-Si12-C15=108.7726 C2-N3-C16=119.5287 C4-N3-C16=121.1187 C2-C1-H17=117.9705 C6-C1-H17=121.0255 C1-C2-H18=121.7227 N3-C2-H18=116.6752 N3-C4-H19=116.8882 C5-C4-H19=121.768 C4-C5-H20=118.2962 C6-C7-H21=107.0991 Si8-C7-H21=105.1046 Si12-C7-H21=107.73 Si8-C9-H22=108.6762 Si8-C9-H23=113.4066 H22-C9-H23=106.4394 Si8-C9-H24=112.7378 H22-C9-H24=106.7168 H23-C9-H24=108.4664 Si8-C10-H25=107.2677 Si8-C10-H26=112.3077 H25-C10-H26=106.9927 Si8-C10-H27=114.6004 H25-C10-H27=107.0373 H26-C10-H27=108.2386 Si8-C11-H28=109.2174 Si8-C11-H29=112.6095 H28-C11-H29=107.1574 Si8-C11-H30=112.6392 H28-C11-H30=107. H29-C11-H30=107.9259 Si12-C13-H31=108.5992 Si12-C13-H32=115.0335 H31-C13-H32=107.1981 Si12-C13-H33=110.9408 H31-C13-H33=106.8241 H32-C13-H33=107.88 Si12-C14-H34=108.6271 Si12-C14-H35=112.2169 H34-C14-H35=106.9054 Si12-C14-H36=114.3431 H34-C14-H36=106.3937 H35-C14-H36=107.9472 Si12-C15-H37=112.8338 Si12-C15-H38=113.2077 H37-C15-H38=107.4409 Si12-C15-H39=108.9441 H37-C15-H39=106.9878 H38-C15-H39=107.0954 N3-C16-H40=108.7936 N3-C16-H41=109.0606 H40-C16-H41=109.7139 N3-C16-H42=109.0306 H40-C16-H42=109.5794 H41-C16-H42=110.6306 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.508927 -1.142216 0.302236 2 6 0 -2.861701 -1.166183 0.474640 3 7 0 -3.648338 -0.180399 0.010165 4 6 0 -3.093060 0.848273 -0.653705 5 6 0 -1.746171 0.921401 -0.849357 6 6 0 -0.881631 -0.065190 -0.342077 7 6 0 0.602117 -0.011459 -0.651260 8 14 0 1.277377 1.674861 0.115744 9 6 0 0.781270 3.126638 -0.992268 10 6 0 3.150417 1.739045 0.261970 11 6 0 0.514004 1.907045 1.822304 12 14 0 1.692310 -1.522892 -0.122923 13 6 0 3.332246 -1.424419 -1.040628 14 6 0 0.900720 -3.151372 -0.692963 15 6 0 1.933972 -1.587264 1.744252 16 6 0 -5.125635 -0.250594 0.230652 17 1 0 -0.942306 -1.956775 0.686635 18 1 0 -3.350781 -1.975848 0.974050 19 1 0 -3.757503 1.596407 -1.028860 20 1 0 -1.360919 1.741017 -1.412337 21 1 0 0.700746 0.108025 -1.732515 22 1 0 1.467744 3.951891 -0.813528 23 1 0 -0.215806 3.505915 -0.786090 24 1 0 0.847194 2.888548 -2.052282 25 1 0 3.408072 2.705104 0.694161 26 1 0 3.641692 1.682782 -0.705265 27 1 0 3.579091 0.979045 0.904880 28 1 0 0.918317 2.810160 2.275781 29 1 0 0.736475 1.083488 2.494901 30 1 0 -0.565863 2.026185 1.784968 31 1 0 3.874749 -2.354992 -0.883019 32 1 0 3.983017 -0.618231 -0.729780 33 1 0 3.172702 -1.330462 -2.113734 34 1 0 1.692380 -3.866485 -0.906663 35 1 0 0.326948 -3.031182 -1.609699 36 1 0 0.256188 -3.619199 0.046635 37 1 0 0.994241 -1.646421 2.289927 38 1 0 2.483531 -0.736140 2.134057 39 1 0 2.504714 -2.479277 1.996171 40 1 0 -5.591216 0.582873 -0.269112 41 1 0 -5.326801 -0.198607 1.289798 42 1 0 -5.499577 -1.174809 -0.182507 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5709480 0.3076038 0.2347768 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1427.8644816813 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.66428404 A.U. after 10 cycles Convg = 0.6232D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000725979 -0.011898951 -0.000822040 2 6 0.000061200 0.000055752 0.000020477 3 7 -0.000367205 -0.000114394 -0.000000085 4 6 0.000088120 0.000012771 -0.000011951 5 6 0.000011950 -0.000036834 0.000070377 6 6 0.000773222 0.022850689 0.001399968 7 6 -0.000989235 -0.019047301 -0.001311169 8 14 0.000139064 0.000028312 -0.000000702 9 6 0.000001615 0.000008617 -0.000018489 10 6 -0.000014994 0.000000330 0.000002333 11 6 -0.000024539 -0.000002334 -0.000012315 12 14 0.000521813 0.008126403 0.000553361 13 6 0.000039512 -0.000017623 -0.000002994 14 6 -0.000025589 -0.000016401 0.000018490 15 6 -0.000015012 0.000037373 0.000067095 16 6 0.000202668 0.000052733 0.000009559 17 1 0.000027767 -0.000009778 0.000036529 18 1 0.000019900 -0.000010960 -0.000052479 19 1 0.000020579 -0.000000456 0.000038767 20 1 0.000052725 0.000006809 -0.000060769 21 1 0.000055737 -0.000049339 0.000000995 22 1 -0.000006589 -0.000012320 -0.000009733 23 1 0.000010654 0.000025983 -0.000001907 24 1 0.000015104 -0.000018598 -0.000013752 25 1 -0.000008189 -0.000012792 0.000004630 26 1 0.000012819 -0.000007483 0.000007622 27 1 0.000010838 0.000011701 -0.000006470 28 1 -0.000009600 0.000003868 -0.000010301 29 1 0.000016556 -0.000006252 0.000030881 30 1 0.000024881 -0.000003399 0.000000034 31 1 -0.000006197 -0.000047564 0.000001428 32 1 0.000035429 0.000021079 -0.000011165 33 1 -0.000031632 0.000029405 0.000006913 34 1 0.000013200 -0.000015060 0.000004835 35 1 -0.000000472 0.000015007 0.000013965 36 1 0.000029798 0.000039594 0.000020526 37 1 0.000026436 0.000023590 0.000026686 38 1 0.000005274 0.000014910 0.000020012 39 1 -0.000015180 -0.000032951 -0.000008709 40 1 0.000053850 0.000000610 0.000025456 41 1 0.000000948 0.000035103 -0.000015667 42 1 -0.000031244 -0.000039850 -0.000010245 ------------------------------------------------------------------- Cartesian Forces: Max 0.022850689 RMS 0.002954555 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000013( 1) 3 N 2 0.000051( 2) 1 -0.000091( 42) 4 C 3 0.000134( 3) 2 0.000440( 43) 1 -0.000103( 82) 0 5 C 4 -0.000007( 4) 3 0.000103( 44) 2 -0.000071( 83) 0 6 C 1 -0.000175( 5) 2 -0.000353( 45) 3 -0.000148( 84) 0 7 C 6 -0.000036( 6) 1 0.000578( 46) 2 -0.000056( 85) 0 8 Si 7 0.000085( 7) 6 0.000096( 47) 1 -0.000438( 86) 0 9 C 8 0.000013( 8) 7 0.000111( 48) 6 -0.000212( 87) 0 10 C 8 -0.000006( 9) 7 0.000038( 49) 6 0.000035( 88) 0 11 C 8 0.000009( 10) 7 0.000053( 50) 6 -0.000124( 89) 0 12 Si 7 -0.000134( 11) 6 -0.000759( 51) 1 0.026507( 90) 0 13 C 12 0.000009( 12) 7 -0.000082( 52) 6 -0.000069( 91) 0 14 C 12 0.000030( 13) 7 -0.000200( 53) 6 0.000036( 92) 0 15 C 12 -0.000038( 14) 7 -0.000284( 54) 6 0.000382( 93) 0 16 C 3 0.000001( 15) 2 0.000587( 55) 1 -0.000073( 94) 0 17 H 1 -0.000042( 16) 2 -0.000039( 56) 3 -0.000017( 95) 0 18 H 2 -0.000045( 17) 1 -0.000069( 57) 6 0.000018( 96) 0 19 H 4 0.000039( 18) 3 -0.000042( 58) 2 0.000003( 97) 0 20 H 5 0.000074( 19) 4 0.000063( 59) 3 -0.000008( 98) 0 21 H 7 -0.000008( 20) 6 0.000003( 60) 1 0.000146( 99) 0 22 H 9 0.000010( 21) 8 -0.000028( 61) 7 -0.000005( 100) 0 23 H 9 -0.000005( 22) 8 0.000036( 62) 7 -0.000040( 101) 0 24 H 9 -0.000011( 23) 8 0.000030( 63) 7 -0.000039( 102) 0 25 H 10 0.000005( 24) 8 -0.000006( 64) 7 0.000029( 103) 0 26 H 10 -0.000005( 25) 8 -0.000011( 65) 7 0.000028( 104) 0 27 H 10 -0.000011( 26) 8 0.000017( 66) 7 0.000020( 105) 0 28 H 11 -0.000004( 27) 8 -0.000009( 67) 7 -0.000026( 106) 0 29 H 11 -0.000018( 28) 8 0.000051( 68) 7 -0.000033( 107) 0 30 H 11 0.000004( 29) 8 -0.000014( 69) 7 -0.000045( 108) 0 31 H 13 -0.000007( 30) 12 -0.000033( 70) 7 -0.000087( 109) 0 32 H 13 0.000009( 31) 12 0.000047( 71) 7 -0.000065( 110) 0 33 H 13 0.000007( 32) 12 -0.000014( 72) 7 -0.000082( 111) 0 34 H 14 -0.000017( 33) 12 -0.000024( 73) 7 0.000002( 112) 0 35 H 14 0.000016( 34) 12 0.000023( 74) 7 -0.000009( 113) 0 36 H 14 -0.000018( 35) 12 0.000061( 75) 7 0.000076( 114) 0 37 H 15 0.000011( 36) 12 -0.000085( 76) 7 -0.000021( 115) 0 38 H 15 -0.000018( 37) 12 -0.000019( 77) 7 0.000029( 116) 0 39 H 15 0.000012( 38) 12 0.000070( 78) 7 0.000019( 117) 0 40 H 16 0.000059( 39) 3 0.000009( 79) 2 -0.000006( 118) 0 41 H 16 -0.000035( 40) 3 -0.000009( 80) 2 -0.000028( 119) 0 42 H 16 -0.000018( 41) 3 -0.000007( 81) 2 0.000093( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.026506844 RMS 0.002423865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 29 out of a maximum of 130 on scan point 20 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 24 25 26 27 28 29 Trust test= 6.65D-01 RLast= 1.46D-01 DXMaxT set to 1.41D-01 Eigenvalues --- 0.00016 0.00200 0.00259 0.00321 0.00550 Eigenvalues --- 0.00800 0.01711 0.03632 0.04134 0.04217 Eigenvalues --- 0.05485 0.06655 0.07841 0.07995 0.08105 Eigenvalues --- 0.08220 0.08320 0.08398 0.08510 0.08956 Eigenvalues --- 0.09150 0.09292 0.09586 0.09739 0.10035 Eigenvalues --- 0.10702 0.11808 0.13116 0.13847 0.16196 Eigenvalues --- 0.17259 0.17802 0.18321 0.18518 0.18756 Eigenvalues --- 0.18958 0.19594 0.19904 0.20048 0.20198 Eigenvalues --- 0.20677 0.21796 0.22054 0.22764 0.23274 Eigenvalues --- 0.23633 0.24513 0.27148 0.28438 0.29526 Eigenvalues --- 0.30043 0.30193 0.30374 0.30751 0.31204 Eigenvalues --- 0.31728 0.31766 0.32015 0.32518 0.32720 Eigenvalues --- 0.33151 0.33351 0.33395 0.33730 0.33931 Eigenvalues --- 0.34158 0.34266 0.34730 0.35118 0.35188 Eigenvalues --- 0.35686 0.36403 0.36625 0.37472 0.37624 Eigenvalues --- 0.38190 0.38398 0.38414 0.38430 0.38466 Eigenvalues --- 0.38500 0.38529 0.38564 0.38625 0.38641 Eigenvalues --- 0.38694 0.38877 0.39140 0.39290 0.39414 Eigenvalues --- 0.39561 0.39999 0.40221 0.40631 0.40833 Eigenvalues --- 0.41177 0.41256 0.41309 0.41386 0.41611 Eigenvalues --- 0.43374 0.44761 0.46814 0.47275 0.49134 Eigenvalues --- 0.51396 0.51789 0.54092 0.56300 0.58335 Eigenvalues --- 0.61628 0.68762 0.74536 0.79357 0.83982 Eigenvalues --- 1.16581 2.15774 3.50443 24.157771000.00000 RFO step: Lambda=-5.79021017D-06. Quartic linear search produced a step of 0.17635. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57745 0.00001 -0.00005 0.00031 0.00026 2.57771 r2 2.53977 0.00005 0.00006 -0.00040 -0.00034 2.53943 r3 2.54042 0.00013 -0.00005 0.00044 0.00039 2.54080 r4 2.57568 -0.00001 0.00004 -0.00032 -0.00027 2.57540 r5 2.65143 -0.00017 0.00006 -0.00040 -0.00034 2.65109 r6 2.86591 -0.00004 -0.00003 0.00000 -0.00003 2.86588 r7 3.72614 0.00009 -0.00004 0.00003 -0.00001 3.72613 r8 3.57626 0.00001 0.00003 -0.00002 0.00002 3.57628 r9 3.55237 -0.00001 -0.00001 -0.00003 -0.00004 3.55233 r10 3.56001 0.00001 -0.00001 0.00006 0.00005 3.56007 r11 3.66046 -0.00013 -0.00001 -0.00016 -0.00017 3.66029 r12 3.55614 0.00001 0.00001 -0.00012 -0.00010 3.55603 r13 3.58725 0.00003 0.00001 -0.00001 0.00000 3.58725 r14 3.55996 -0.00004 -0.00001 0.00001 0.00000 3.55996 r15 2.82572 0.00000 -0.00001 -0.00005 -0.00006 2.82567 r16 2.01087 -0.00004 0.00001 -0.00003 -0.00003 2.01085 r17 2.02136 -0.00004 0.00001 -0.00009 -0.00008 2.02128 r18 2.01938 0.00004 -0.00001 0.00010 0.00008 2.01947 r19 2.01514 0.00007 0.00000 0.00006 0.00007 2.01521 r20 2.06415 -0.00001 0.00000 0.00002 0.00002 2.06417 r21 2.05645 0.00001 -0.00001 0.00001 0.00001 2.05645 r22 2.05322 -0.00001 0.00002 0.00002 0.00003 2.05325 r23 2.05682 -0.00001 0.00000 0.00000 -0.00001 2.05681 r24 2.05837 0.00000 0.00000 0.00002 0.00002 2.05838 r25 2.05282 -0.00001 0.00000 0.00002 0.00002 2.05284 r26 2.04815 -0.00001 0.00000 -0.00003 -0.00003 2.04812 r27 2.05688 0.00000 0.00001 -0.00001 0.00000 2.05688 r28 2.05288 -0.00002 -0.00001 0.00001 0.00000 2.05288 r29 2.05425 0.00000 0.00000 0.00001 0.00001 2.05426 r30 2.05721 -0.00001 -0.00001 0.00003 0.00002 2.05724 r31 2.04411 0.00001 0.00001 -0.00001 0.00001 2.04412 r32 2.05784 0.00001 0.00000 0.00002 0.00002 2.05786 r33 2.05605 -0.00002 -0.00001 -0.00002 -0.00002 2.05603 r34 2.05630 0.00002 0.00000 0.00005 0.00005 2.05635 r35 2.05389 -0.00002 0.00000 -0.00004 -0.00003 2.05386 r36 2.05655 0.00001 0.00000 0.00000 0.00000 2.05656 r37 2.05135 -0.00002 0.00000 -0.00001 -0.00001 2.05134 r38 2.05702 0.00001 0.00000 0.00000 0.00000 2.05702 r39 2.03635 0.00006 -0.00002 0.00016 0.00015 2.03650 r40 2.03964 -0.00004 0.00005 0.00000 0.00005 2.03969 r41 2.03942 -0.00002 -0.00003 -0.00011 -0.00015 2.03928 a1 2.12227 -0.00009 0.00000 0.00005 0.00005 2.12231 a2 2.08307 0.00044 0.00000 0.00000 0.00001 2.08307 a3 2.11778 0.00010 0.00000 -0.00007 -0.00006 2.11772 a4 2.11176 -0.00035 -0.00001 0.00001 0.00000 2.11176 a5 2.16304 0.00058 -0.00005 0.00052 0.00047 2.16351 a6 1.86089 0.00010 -0.00004 0.00011 0.00007 1.86096 a7 1.91617 0.00011 -0.00015 -0.00017 -0.00032 1.91585 a8 1.98306 0.00004 -0.00003 0.00009 0.00006 1.98312 a9 1.89548 0.00005 0.00004 -0.00003 0.00002 1.89550 a10 2.05713 -0.00076 0.00002 -0.00061 -0.00059 2.05654 a11 1.89297 -0.00008 -0.00013 0.00021 0.00008 1.89305 a12 1.93133 -0.00020 -0.00003 -0.00015 -0.00018 1.93116 a13 1.94895 -0.00028 0.00006 -0.00041 -0.00035 1.94860 a14 2.08617 0.00059 -0.00018 0.00150 0.00132 2.08749 a15 2.05897 -0.00004 0.00003 -0.00012 -0.00010 2.05888 a16 2.12446 -0.00007 0.00004 -0.00030 -0.00026 2.12420 a17 2.04008 -0.00004 0.00003 -0.00023 -0.00020 2.03988 a18 2.06466 0.00006 -0.00001 0.00013 0.00013 2.06478 a19 1.86923 0.00000 0.00000 -0.00005 -0.00005 1.86918 a20 1.89676 -0.00003 0.00008 0.00004 0.00012 1.89688 a21 1.97932 0.00004 -0.00016 0.00005 -0.00012 1.97920 a22 1.96765 0.00003 0.00006 -0.00005 0.00001 1.96766 a23 1.87217 -0.00001 0.00002 -0.00008 -0.00006 1.87212 a24 1.96014 -0.00001 -0.00002 -0.00013 -0.00015 1.95999 a25 2.00015 0.00002 -0.00001 0.00018 0.00017 2.00033 a26 1.90620 -0.00001 -0.00003 -0.00005 -0.00007 1.90613 a27 1.96541 0.00005 0.00002 0.00011 0.00014 1.96554 a28 1.96593 -0.00001 0.00002 -0.00001 0.00000 1.96593 a29 1.89541 -0.00003 0.00006 -0.00019 -0.00013 1.89528 a30 2.00771 0.00005 -0.00008 0.00043 0.00035 2.00806 a31 1.93628 -0.00001 0.00002 -0.00034 -0.00032 1.93596 a32 1.89590 -0.00002 -0.00001 -0.00011 -0.00012 1.89578 a33 1.95856 0.00002 0.00007 -0.00011 -0.00005 1.95851 a34 1.99566 0.00006 -0.00006 0.00026 0.00020 1.99586 a35 1.96932 -0.00009 0.00005 -0.00022 -0.00017 1.96915 a36 1.97585 -0.00002 -0.00004 -0.00001 -0.00005 1.97580 a37 1.90143 0.00007 -0.00003 0.00030 0.00026 1.90170 a38 1.89881 0.00001 0.00000 0.00013 0.00013 1.89894 a39 1.90347 -0.00001 0.00006 0.00003 0.00010 1.90356 a40 1.90294 -0.00001 -0.00005 -0.00025 -0.00029 1.90265 d1 0.01299 -0.00010 -0.00009 0.00002 -0.00006 0.01293 d2 -0.01612 -0.00007 0.00008 -0.00011 -0.00003 -0.01615 d3 0.02719 -0.00015 -0.00008 -0.00002 -0.00010 0.02709 d4 3.21540 -0.00006 0.00001 -0.00047 -0.00046 3.21494 d6 4.94378 -0.00021 0.00044 -0.00168 -0.00125 4.94253 d7 2.86917 0.00003 0.00043 -0.00158 -0.00115 2.86802 d8 0.74429 -0.00012 0.00031 -0.00159 -0.00128 0.74301 d10 2.86148 -0.00007 -0.00005 0.00060 0.00056 2.86204 d11 0.85629 0.00004 -0.00018 0.00056 0.00038 0.85667 d12 5.02200 0.00038 -0.00013 0.00085 0.00073 5.02273 d13 3.14648 -0.00007 0.00119 -0.00003 0.00116 3.14764 d14 3.15006 -0.00002 0.00010 0.00004 0.00013 3.15020 d15 3.15413 0.00002 -0.00006 0.00005 -0.00001 3.15411 d16 3.11318 0.00000 0.00002 -0.00004 -0.00002 3.11315 d17 3.10450 -0.00001 -0.00007 0.00016 0.00009 3.10459 d18 8.40439 0.00015 -0.00014 -0.00021 -0.00034 8.40405 d19 3.54437 0.00000 0.00119 0.00020 0.00139 3.54576 d20 1.48220 -0.00004 0.00118 0.00012 0.00130 1.48350 d21 5.60545 -0.00004 0.00128 0.00021 0.00149 5.60694 d22 3.14245 0.00003 -0.00040 0.00218 0.00178 3.14423 d23 1.09553 0.00003 -0.00040 0.00232 0.00191 1.09744 d24 5.21364 0.00002 -0.00037 0.00223 0.00185 5.21550 d25 3.09269 -0.00003 0.00091 -0.00274 -0.00183 3.09086 d26 1.01715 -0.00003 0.00092 -0.00274 -0.00181 1.01534 d27 5.16511 -0.00004 0.00090 -0.00281 -0.00191 5.16320 d28 3.31214 -0.00009 -0.00012 -0.00617 -0.00629 3.30585 d29 1.21604 -0.00006 -0.00011 -0.00626 -0.00637 1.20967 d30 5.35616 -0.00008 -0.00005 -0.00645 -0.00650 5.34966 d31 2.59200 0.00000 -0.00055 0.00014 -0.00041 2.59159 d32 0.53288 -0.00001 -0.00057 0.00032 -0.00025 0.53263 d33 4.66276 0.00008 -0.00059 0.00027 -0.00031 4.66245 d34 1.01751 -0.00002 -0.00038 0.00048 0.00010 1.01761 d35 -1.11705 0.00003 -0.00041 0.00081 0.00040 -1.11665 d36 3.08860 0.00002 -0.00036 0.00058 0.00023 3.08883 d37 -3.07148 -0.00001 0.01503 0.01054 0.02556 -3.04592 d38 1.12357 -0.00003 0.01467 0.01009 0.02475 1.14832 d39 -0.98650 0.00009 0.01459 0.01071 0.02530 -0.96120 d5 10.36105 -0.00044 -0.00029 -0.00056 -0.00085 10.36020 d9 6.28319 0.02651 0.00000 0.00000 0.00000 6.28319 Item Value Threshold Converged? Maximum Force 0.000759 0.002500 YES RMS Force 0.000142 0.001667 YES Maximum Displacement 0.025564 0.010000 NO RMS Displacement 0.004151 0.006667 YES Predicted change in Energy=-2.981560D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.364063( 1) 3 3 N 2 1.343810( 2) 1 121.600( 42) 4 4 C 3 1.344535( 3) 2 119.351( 43) 1 0.741( 82) 0 5 5 C 4 1.362843( 4) 3 121.336( 44) 2 -0.925( 83) 0 6 6 C 1 1.402895( 5) 2 120.995( 45) 3 1.552( 84) 0 7 7 C 6 1.516557( 6) 1 123.960( 46) 2 184.203( 85) 0 8 8 Si 7 1.971781( 7) 6 106.625( 47) 1 593.596( 86) 0 9 9 C 8 1.892485( 8) 7 109.770( 48) 6 283.186( 87) 0 10 10 C 8 1.879813( 9) 7 113.624( 49) 6 164.325( 88) 0 11 11 C 8 1.883906( 10) 7 108.604( 50) 6 42.571( 89) 0 12 12 Si 7 1.936942( 11) 6 117.831( 51) 1 360.000( 90) 0 13 13 C 12 1.881770( 12) 7 108.464( 52) 6 163.983( 91) 0 14 14 C 12 1.898291( 13) 7 110.647( 53) 6 49.084( 92) 0 15 15 C 12 1.883849( 14) 7 111.646( 54) 6 287.781( 93) 0 16 16 C 3 1.495280( 15) 2 119.604( 55) 1 180.347( 94) 0 17 17 H 1 1.064094( 16) 2 117.965( 56) 3 180.493( 95) 0 18 18 H 2 1.069615( 17) 1 121.708( 57) 6 180.717( 96) 0 19 19 H 4 1.068655( 18) 3 116.877( 58) 2 178.370( 97) 0 20 20 H 5 1.066401( 19) 4 118.303( 59) 3 177.880( 98) 0 21 21 H 7 1.092310( 20) 6 107.096( 60) 1 481.517( 99) 0 22 22 H 9 1.088229( 21) 8 108.683( 61) 7 203.157(100) 0 23 23 H 9 1.086535( 22) 8 113.400( 62) 7 84.998(101) 0 24 24 H 9 1.088419( 23) 8 112.738( 63) 7 321.254(102) 0 25 25 H 10 1.089249( 24) 8 107.264( 64) 7 180.151(103) 0 26 26 H 10 1.086316( 25) 8 112.299( 65) 7 62.879(104) 0 27 27 H 10 1.083817( 26) 8 114.610( 66) 7 298.826(105) 0 28 28 H 11 1.088452( 27) 8 109.213( 67) 7 177.093(106) 0 29 29 H 11 1.086336( 28) 8 112.617( 68) 7 58.175(107) 0 30 30 H 11 1.087065( 29) 8 112.639( 69) 7 295.830(108) 0 31 31 H 13 1.088643( 30) 12 108.592( 70) 7 189.411(109) 0 32 32 H 13 1.081700( 31) 12 115.053( 71) 7 69.309(110) 0 33 33 H 13 1.088971( 32) 12 110.923( 72) 7 306.513(111) 0 34 34 H 14 1.088005( 33) 12 108.620( 73) 7 148.487(112) 0 35 35 H 14 1.088173( 34) 12 112.214( 74) 7 30.517(113) 0 36 36 H 14 1.086854( 35) 12 114.354( 75) 7 267.138(114) 0 37 37 H 15 1.088282( 36) 12 112.824( 76) 7 58.305(115) 0 38 38 H 15 1.085525( 37) 12 113.205( 77) 7 -63.979(116) 0 39 39 H 15 1.088529( 38) 12 108.959( 78) 7 176.977(117) 0 40 40 H 16 1.077668( 39) 3 108.801( 79) 2 -174.518(118) 0 41 41 H 16 1.079360( 40) 3 109.066( 80) 2 65.794(119) 0 42 42 H 16 1.079139( 41) 3 109.014( 81) 2 -55.073(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.364063 3 7 0 1.144564 0.000000 2.068193 4 6 0 2.319911 0.015155 1.415429 5 6 0 2.374453 0.011730 0.053681 6 6 0 1.202138 -0.032578 -0.722439 7 6 0 1.284794 0.057398 -2.234067 8 14 0 2.334361 -1.499776 -2.835349 9 6 0 4.173771 -1.196211 -2.509895 10 6 0 2.175065 -1.850573 -4.675257 11 6 0 1.773392 -3.013751 -1.864630 12 14 0 -0.372671 0.227447 -3.221811 13 6 0 0.030015 0.805845 -4.966621 14 6 0 -1.455842 1.598945 -2.480701 15 6 0 -1.349779 -1.383188 -3.222182 16 6 0 1.092516 -0.007866 3.562546 17 1 0 -0.939809 0.008086 -0.498989 18 1 0 -0.909868 0.013259 1.926238 19 1 0 3.204721 0.041666 2.014121 20 1 0 3.331597 0.059009 -0.414133 21 1 0 1.903729 0.925769 -2.470694 22 1 0 4.755021 -1.823232 -3.183121 23 1 0 4.482651 -1.458517 -1.501755 24 1 0 4.471358 -0.167587 -2.704910 25 1 0 2.788403 -2.724229 -4.892067 26 1 0 2.556107 -1.036026 -5.284684 27 1 0 1.168493 -2.079311 -5.005638 28 1 0 2.310295 -3.889367 -2.224853 29 1 0 0.712848 -3.216848 -1.983475 30 1 0 1.980714 -2.929207 -0.800872 31 1 0 -0.900182 1.062825 -5.470444 32 1 0 0.537948 0.077832 -5.584744 33 1 0 0.637544 1.709369 -4.946296 34 1 0 -2.036940 2.053076 -3.280605 35 1 0 -0.863432 2.392731 -2.030063 36 1 0 -2.171733 1.253397 -1.739522 37 1 0 -1.592383 -1.729991 -2.219571 38 1 0 -0.838191 -2.193703 -3.731798 39 1 0 -2.293519 -1.224189 -3.740806 40 1 0 2.094999 0.090793 3.945510 41 1 0 0.665165 -0.941405 3.895551 42 1 0 0.493844 0.825013 3.897877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364063 0.000000 3 N 2.363779 1.343810 0.000000 4 C 2.717656 2.320529 1.344535 0.000000 5 C 2.375088 2.712059 2.360301 1.362843 0.000000 6 C 1.402895 2.408254 2.791417 2.412918 1.406644 7 C 2.577798 3.821064 4.304928 3.793688 2.534410 8 Si 3.967086 5.033252 5.263997 4.512686 3.260790 9 C 5.015063 5.818834 5.618354 4.506924 3.356872 10 C 5.478463 6.680488 7.068287 6.371686 5.086333 11 C 3.962885 4.759419 4.994519 4.497971 3.632454 12 Si 3.251259 4.606611 5.507984 5.366476 4.280429 13 C 5.031661 6.381837 7.167999 6.826373 5.597360 14 C 3.290893 4.411158 5.478246 5.651949 4.859373 15 C 3.757336 4.976822 6.010244 6.076958 5.152376 16 C 3.726310 2.454991 1.495280 2.473286 3.735757 17 H 1.064094 2.086688 3.306826 3.780320 3.360028 18 H 2.130359 1.069615 2.059373 3.269924 3.780640 19 H 3.785321 3.270252 2.061288 1.068655 2.129217 20 H 3.357757 3.776904 3.308858 2.091107 1.066401 21 H 3.253546 4.380250 4.694132 4.013025 2.725714 22 H 6.005553 6.827246 6.628415 5.518704 4.417135 23 H 4.947393 5.516733 5.100454 3.919070 3.004248 24 H 5.228543 6.047947 5.820495 4.651807 3.469725 25 H 6.255312 7.371281 7.653029 6.892620 5.667208 26 H 5.961118 7.198116 7.558480 6.786183 5.443247 27 H 5.544847 6.801618 7.373141 6.851471 5.605667 28 H 5.041290 5.774509 5.909006 5.338261 4.518228 29 H 3.845833 4.697049 5.191388 4.957927 4.163490 30 H 3.625586 4.146133 4.184607 3.700853 3.087782 31 H 5.644969 6.974985 7.882997 7.673451 6.507226 32 H 5.611132 6.970033 7.677336 7.223692 5.930342 33 H 5.272025 6.568793 7.237546 6.795018 5.558651 34 H 4.373398 5.471488 6.553375 6.722202 5.894484 35 H 3.254510 4.241553 5.152953 5.259084 4.527147 36 H 3.051780 3.989946 5.202646 5.626884 5.042333 37 H 3.233427 4.286139 5.372958 5.618257 4.892551 38 H 4.409219 5.610945 6.510265 6.430133 5.432759 39 H 4.555490 5.728748 6.860286 7.028973 6.141301 40 H 4.468145 3.325828 2.106155 2.541185 3.902650 41 H 4.062512 2.781568 2.110759 3.131166 4.311623 42 H 4.014720 2.710119 2.109935 3.186368 4.356141 6 7 8 9 10 6 C 0.000000 7 C 1.516557 0.000000 8 Si 2.810513 1.971781 0.000000 9 C 3.657819 3.161298 1.892485 0.000000 10 C 4.458303 3.223716 1.879813 3.018577 0.000000 11 C 3.243197 3.131640 1.883906 3.079226 3.068216 12 Si 2.965552 1.936942 3.234297 4.817028 3.594668 13 C 4.482176 3.098627 3.894640 5.216746 3.426761 14 C 3.580252 3.154089 4.908512 6.285403 5.467974 15 C 3.819050 3.161112 3.706227 5.572424 3.841146 16 C 4.286459 5.800169 6.685883 6.912368 8.510516 17 H 2.153954 2.821663 4.295627 5.625191 5.531571 18 H 3.387944 4.703895 5.957097 6.854595 7.521332 19 H 3.391845 4.661917 5.162453 4.789375 7.027698 20 H 2.153611 2.738899 3.047388 2.583999 4.810536 21 H 2.113540 1.092310 2.490318 3.107640 3.555531 22 H 4.678075 4.059551 2.466813 1.088229 2.980502 23 H 3.660929 3.613941 2.528898 1.086535 3.943321 24 H 3.825731 3.229010 2.521606 1.088419 3.462322 25 H 5.210280 4.130769 2.436294 3.151004 1.089249 26 H 4.863561 3.481103 2.502695 3.215891 1.086316 27 H 4.747214 3.501522 2.530863 4.005033 1.083817 28 H 4.284866 4.077829 2.466461 3.287382 3.190525 29 H 3.459652 3.333257 2.510643 4.042039 3.354173 30 H 3.000465 3.384990 2.511460 3.276207 4.026423 31 H 5.306901 4.032262 4.896215 6.293893 4.310146 32 H 4.908701 3.432962 3.643504 4.929208 2.688134 33 H 4.603706 3.241007 4.199274 5.184915 3.887238 34 H 4.624477 4.013961 5.650600 7.051580 5.909697 35 H 3.443629 3.179666 5.101566 6.203560 5.851081 36 H 3.751159 3.690876 5.393114 6.845398 6.094902 37 H 3.596104 3.387199 3.981395 5.798080 4.498733 38 H 4.229615 3.437691 3.369013 5.254313 3.176093 39 H 4.769705 4.088648 4.723671 6.583445 4.608014 40 H 4.754175 6.232554 6.969021 6.902893 8.837022 41 H 4.737103 6.241295 6.957227 7.307871 8.750151 42 H 4.752312 6.230215 7.357206 7.660728 9.136953 11 12 13 14 15 11 C 0.000000 12 Si 4.117390 0.000000 13 C 5.220252 1.881770 0.000000 14 C 5.664315 1.898291 3.002761 0.000000 15 C 3.775696 1.883849 3.120699 3.074762 0.000000 16 C 6.241248 6.944757 8.633523 6.752540 7.340903 17 H 4.284616 2.789897 4.640767 2.593127 3.085369 18 H 5.543767 5.180432 7.001649 4.715252 5.352553 19 H 5.140912 6.344071 7.706717 6.659534 7.084670 20 H 3.738155 4.651133 5.673038 5.437066 5.646269 21 H 3.987997 2.496764 3.123274 3.426366 4.059720 22 H 3.470716 5.522682 5.693734 7.125975 6.120764 23 H 3.144919 5.419892 6.079359 6.750712 6.081347 24 H 4.010703 4.887520 5.078231 6.188910 5.969161 25 H 3.206157 4.636220 4.480590 6.520593 4.659555 26 H 4.027507 3.798625 3.142419 5.558879 4.430619 27 H 3.332419 3.298236 3.101899 5.176100 3.163384 28 H 1.088452 5.014020 5.895929 6.661142 4.546618 29 H 1.086336 3.817721 5.054451 5.304933 3.025084 30 H 1.087065 4.622102 5.925310 5.927554 4.398306 31 H 6.063693 2.456109 1.088643 3.087838 3.352581 32 H 4.992340 2.536742 1.081700 3.990496 3.358539 33 H 5.752797 2.488066 1.088971 3.236297 4.060286 34 H 6.495872 2.471066 2.944578 1.088005 3.504784 35 H 6.017496 2.519834 3.455405 1.088173 3.989392 36 H 5.812763 2.546837 3.932196 1.086854 3.134560 37 H 3.619733 2.514707 4.075405 3.341953 1.088282 38 H 3.313482 2.517690 3.357954 4.041153 1.085525 39 H 4.823104 2.462977 3.320010 3.203069 1.088529 40 H 6.595404 7.581462 9.176140 7.495277 8.087950 41 H 6.221131 7.286986 9.055075 7.183915 7.410621 42 H 7.041295 7.197076 8.876645 6.714649 7.679215 16 17 18 19 20 16 C 0.000000 17 H 4.541658 0.000000 18 H 2.586018 2.425417 0.000000 19 H 2.619444 4.847058 4.115626 0.000000 20 H 4.564201 4.272552 4.844529 2.431628 0.000000 21 H 6.158711 3.579870 5.299247 4.752660 2.649438 22 H 7.887556 6.556629 7.846606 5.735207 3.638168 23 H 6.264547 5.706096 6.557173 4.030513 2.193338 24 H 7.122014 5.846167 7.101960 4.890542 2.568669 25 H 9.040749 6.376852 8.225590 7.451102 5.300318 26 H 9.026223 6.017847 8.069163 7.406394 5.052005 27 H 8.815353 5.395559 7.533216 7.610636 5.507572 28 H 7.074109 5.360216 6.544577 5.849950 4.462223 29 H 6.418728 3.916015 5.324721 5.727837 4.477937 30 H 5.325650 4.153104 4.944765 4.271822 3.302103 31 H 9.311935 5.082264 7.470782 8.597192 6.669474 32 H 9.164486 5.296558 7.649522 8.053305 5.877078 33 H 8.692312 5.016069 7.245896 7.603883 5.524683 34 H 7.801903 3.622577 5.704591 7.717182 6.404230 35 H 6.392642 2.834882 4.616965 6.199420 5.065152 36 H 6.352796 2.146476 4.070386 6.668162 5.785314 37 H 6.603581 2.531239 4.548899 6.638910 5.541274 38 H 7.855761 3.912705 6.073648 7.372761 5.785218 39 H 8.141475 3.722957 5.963317 8.059293 6.659976 40 H 1.077668 5.382422 3.621146 2.228040 4.531741 41 H 1.079360 4.773830 2.696350 3.309918 5.165662 42 H 1.079139 4.696292 2.552785 3.392790 5.218528 21 22 23 24 25 21 H 0.000000 22 H 4.024230 0.000000 23 H 3.643419 1.741895 0.000000 24 H 2.800536 1.746514 1.764712 0.000000 25 H 4.468577 2.756788 3.995838 3.761969 0.000000 26 H 3.491816 3.141892 4.266219 3.328304 1.748754 27 H 3.999627 4.031169 4.862739 4.456114 1.747262 28 H 4.838519 3.341239 3.339316 4.330391 2.949604 29 H 4.337840 4.440775 4.187505 4.893348 3.607008 30 H 4.201793 3.820350 2.985608 4.177943 4.175195 31 H 4.108431 6.748518 7.147206 6.165674 5.318079 32 H 3.504520 5.212058 5.881484 4.881126 3.660040 33 H 2.888920 5.704531 6.056832 4.821297 4.928075 34 H 4.177996 7.820870 7.615816 6.900776 6.978781 35 H 3.162802 7.118350 6.609980 5.955723 6.907260 36 H 4.153474 7.715540 7.189704 6.861620 7.096689 37 H 4.397605 6.420799 6.123316 6.280574 5.227048 38 H 4.340463 5.632257 5.815923 5.775029 3.844459 39 H 4.883891 7.095899 7.140360 6.924813 5.422310 40 H 6.473133 7.845802 6.146051 7.066961 9.300964 41 H 6.749034 8.222661 6.631102 7.658458 9.214599 42 H 6.523544 8.678213 7.090918 7.771915 9.753217 26 27 28 29 30 26 H 0.000000 27 H 1.758346 0.000000 28 H 4.191008 3.508957 0.000000 29 H 4.364811 3.261146 1.749966 0.000000 30 H 4.900998 4.366015 1.748786 1.757490 0.000000 31 H 4.047916 3.790578 6.735372 5.751210 6.785336 32 H 2.324582 2.320822 5.492608 4.884121 5.831748 33 H 3.366390 3.826162 6.445944 5.749051 6.364356 34 H 5.886847 5.507010 7.438124 6.084075 6.863946 35 H 5.834568 5.742989 7.040969 5.827024 6.158173 36 H 6.337358 5.738603 6.839016 5.325730 5.968086 37 H 5.204467 3.937846 4.460249 2.753284 4.027138 38 H 3.908060 2.379609 3.880609 2.551310 4.132496 39 H 5.092920 3.783723 5.531400 4.012124 5.460710 40 H 9.310147 9.256934 7.345843 6.928470 5.626865 41 H 9.373438 8.987733 6.989726 6.304194 5.266727 42 H 9.593531 9.389507 7.938053 7.139671 6.195417 31 32 33 34 35 31 H 0.000000 32 H 1.746853 0.000000 33 H 1.748528 1.754835 0.000000 34 H 2.658610 3.980036 3.169468 0.000000 35 H 3.688661 4.467480 3.350273 1.748239 0.000000 36 H 3.946256 4.848717 4.287581 1.741434 1.759019 37 H 4.341329 4.373891 4.923089 3.954114 4.190957 38 H 3.692114 3.238369 4.345890 4.435730 4.892026 39 H 3.188019 3.621128 4.318575 3.319349 4.248988 40 H 9.928552 9.656620 9.154681 8.552205 7.053986 41 H 9.705108 9.535776 9.230690 8.231980 6.968930 42 H 9.474455 9.512115 8.889440 7.709968 6.280161 36 37 38 39 40 36 H 0.000000 37 H 3.076800 0.000000 38 H 4.198809 1.752331 0.000000 39 H 3.187224 1.749738 1.748718 0.000000 40 H 7.202516 7.410821 8.530158 8.948057 0.000000 41 H 6.679760 6.566058 7.874312 8.194371 1.764186 42 H 6.250526 6.950077 8.312576 8.385589 1.762113 41 42 41 H 0.000000 42 H 1.774708 0.000000 Interatomic angles: C1-C2-N3=121.5996 C2-N3-C4=119.3514 N3-C4-C5=121.3363 C2-C1-C6=120.995 C1-C6-C7=123.96 C6-C7-Si8=106.6252 C7-Si8-C9=109.7701 C7-Si8-C10=113.6242 C9-Si8-C10=106.2971 C7-Si8-C11=108.6041 C9-Si8-C11=109.2514 C10-Si8-C11=109.2159 C6-C7-Si12=117.8309 Si8-C7-Si12=111.6735 C7-Si12-C13=108.4636 C7-Si12-C14=110.6472 C13-Si12-C14=105.1904 C7-Si12-C15=111.6464 C13-Si12-C15=111.9379 C14-Si12-C15=108.7734 C2-N3-C16=119.6044 C4-N3-C16=121.043 C2-C1-H17=117.9651 C6-C1-H17=121.0313 C1-C2-H18=121.7077 N3-C2-H18=116.6877 N3-C4-H19=116.8767 C5-C4-H19=121.7832 C4-C5-H20=118.3034 C6-C7-H21=107.096 Si8-C7-H21=105.079 Si12-C7-H21=107.7346 Si8-C9-H22=108.6831 Si8-C9-H23=113.4 H22-C9-H23=106.4434 Si8-C9-H24=112.7384 H22-C9-H24=106.7173 H23-C9-H24=108.4618 Si8-C10-H25=107.2643 Si8-C10-H26=112.2992 H25-C10-H26=106.992 Si8-C10-H27=114.6104 H25-C10-H27=107.0377 H26-C10-H27=108.2404 Si8-C11-H28=109.2132 Si8-C11-H29=112.6173 H28-C11-H29=107.1549 Si8-C11-H30=112.6394 H28-C11-H30=106.9983 H29-C11-H30=107.9257 Si12-C13-H31=108.5918 Si12-C13-H32=115.0534 H31-C13-H32=107.1958 Si12-C13-H33=110.9225 H31-C13-H33=106.8266 H32-C13-H33=107.8851 Si12-C14-H34=108.6201 Si12-C14-H35=112.2142 H34-C14-H35=106.903 Si12-C14-H36=114.3545 H34-C14-H36=106.3961 H35-C14-H36=107.945 Si12-C15-H37=112.8238 Si12-C15-H38=113.2049 H37-C15-H38=107.4354 Si12-C15-H39=108.9592 H37-C15-H39=106.9905 H38-C15-H39=107.0966 N3-C16-H40=108.801 N3-C16-H41=109.0662 H40-C16-H41=109.746 N3-C16-H42=109.0139 H40-C16-H42=109.5714 H41-C16-H42=110.6104 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.508263 -1.143598 0.301440 2 6 0 -2.861186 -1.167660 0.473741 3 7 0 -3.647710 -0.181683 0.009998 4 6 0 -3.092331 0.847676 -0.653137 5 6 0 -1.745556 0.920947 -0.848513 6 6 0 -0.880989 -0.066316 -0.342070 7 6 0 0.602782 -0.011518 -0.650889 8 14 0 1.276635 1.675553 0.115685 9 6 0 0.781324 3.125979 -0.994463 10 6 0 3.149450 1.740477 0.264175 11 6 0 0.510964 1.908920 1.821084 12 14 0 1.692813 -1.522989 -0.122656 13 6 0 3.333560 -1.423590 -1.038697 14 6 0 0.901737 -3.151105 -0.694448 15 6 0 1.932175 -1.588253 1.744784 16 6 0 -5.125051 -0.249601 0.230705 17 1 0 -0.941796 -1.958537 0.685216 18 1 0 -3.350049 -1.977729 0.972617 19 1 0 -3.756968 1.595975 -1.027741 20 1 0 -1.360079 1.741008 -1.410758 21 1 0 0.701528 0.108211 -1.732118 22 1 0 1.468036 3.951278 -0.816842 23 1 0 -0.215703 3.505809 -0.788977 24 1 0 0.847253 2.886353 -2.054128 25 1 0 3.406076 2.706235 0.697670 26 1 0 3.641745 1.685570 -0.702631 27 1 0 3.577904 0.980052 0.906702 28 1 0 0.915917 2.811492 2.275072 29 1 0 0.731159 1.085155 2.494175 30 1 0 -0.568668 2.029687 1.782081 31 1 0 3.878777 -2.351686 -0.875847 32 1 0 3.981532 -0.613867 -0.731199 33 1 0 3.174758 -1.335522 -2.112422 34 1 0 1.693690 -3.865800 -0.908405 35 1 0 0.328457 -3.030191 -1.611427 36 1 0 0.256872 -3.619791 0.044290 37 1 0 0.991692 -1.648092 2.289092 38 1 0 2.480633 -0.736940 2.135713 39 1 0 2.503076 -2.480020 1.997208 40 1 0 -5.592119 0.569893 -0.290489 41 1 0 -5.327517 -0.172066 1.288066 42 1 0 -5.496214 -1.184731 -0.159567 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5708170 0.3076874 0.2347931 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1427.8800289969 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.66428899 A.U. after 10 cycles Convg = 0.4417D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000750477 -0.011857068 -0.000764019 2 6 0.000016190 0.000024715 0.000015995 3 7 -0.000034444 -0.000023315 -0.000002809 4 6 0.000020925 -0.000008681 -0.000007314 5 6 -0.000011076 0.000001470 0.000013504 6 6 0.000967957 0.022713855 0.001430757 7 6 -0.001017631 -0.018971440 -0.001279912 8 14 0.000081738 0.000043669 0.000000120 9 6 0.000011204 -0.000009478 -0.000016715 10 6 0.000004057 -0.000011246 0.000003082 11 6 -0.000004659 -0.000013329 -0.000017878 12 14 0.000560159 0.008067343 0.000558995 13 6 0.000000976 -0.000010808 -0.000006123 14 6 -0.000003722 0.000014324 -0.000016569 15 6 -0.000005836 0.000032852 0.000061698 16 6 0.000028716 -0.000014595 0.000011774 17 1 0.000024147 -0.000012364 0.000038725 18 1 0.000003840 -0.000001733 -0.000017669 19 1 -0.000000536 0.000001112 -0.000005184 20 1 0.000020876 0.000019270 -0.000030258 21 1 0.000038565 -0.000030928 0.000003131 22 1 -0.000005984 -0.000011657 -0.000001617 23 1 0.000021102 0.000015670 -0.000020578 24 1 0.000012818 -0.000017338 -0.000020787 25 1 -0.000007449 -0.000007977 -0.000001293 26 1 0.000008515 -0.000013454 0.000008125 27 1 -0.000007041 0.000007595 -0.000003207 28 1 -0.000009762 -0.000000277 -0.000006920 29 1 0.000002139 0.000004226 0.000019150 30 1 0.000019087 0.000000518 -0.000008898 31 1 -0.000005136 -0.000028434 -0.000008753 32 1 0.000027040 0.000032487 0.000007245 33 1 -0.000031839 0.000019171 0.000004810 34 1 -0.000001166 -0.000003543 -0.000001327 35 1 -0.000006968 0.000002696 0.000005872 36 1 0.000024861 0.000026009 0.000014483 37 1 0.000019119 0.000021737 0.000024353 38 1 0.000018044 0.000002971 0.000005576 39 1 -0.000011684 -0.000031568 -0.000005342 40 1 -0.000012632 0.000014553 -0.000005787 41 1 0.000006161 0.000018249 -0.000006364 42 1 -0.000010194 -0.000005259 0.000027925 ------------------------------------------------------------------- Cartesian Forces: Max 0.022713855 RMS 0.002939845 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000006( 1) 3 N 2 0.000004( 2) 1 -0.000131( 42) 4 C 3 0.000041( 3) 2 -0.000049( 43) 1 0.000104( 82) 0 5 C 4 0.000017( 4) 3 -0.000012( 44) 2 0.000042( 83) 0 6 C 1 -0.000053( 5) 2 -0.000222( 45) 3 0.000140( 84) 0 7 C 6 0.000037( 6) 1 0.000363( 46) 2 0.000079( 85) 0 8 Si 7 0.000098( 7) 6 0.000260( 47) 1 -0.000128( 86) 0 9 C 8 0.000024( 8) 7 0.000238( 48) 6 -0.000248( 87) 0 10 C 8 -0.000002( 9) 7 0.000062( 49) 6 -0.000028( 88) 0 11 C 8 -0.000002( 10) 7 0.000060( 50) 6 -0.000040( 89) 0 12 Si 7 -0.000113( 11) 6 -0.000522( 51) 1 0.026297( 90) 0 13 C 12 0.000005( 12) 7 0.000038( 52) 6 -0.000148( 91) 0 14 C 12 0.000022( 13) 7 -0.000073( 53) 6 0.000146( 92) 0 15 C 12 -0.000032( 14) 7 -0.000308( 54) 6 0.000269( 93) 0 16 C 3 0.000027( 15) 2 0.000063( 55) 1 0.000023( 94) 0 17 H 1 -0.000040( 16) 2 -0.000046( 56) 3 -0.000022( 95) 0 18 H 2 -0.000013( 17) 1 -0.000026( 57) 6 0.000003( 96) 0 19 H 4 -0.000003( 18) 3 0.000008( 58) 2 -0.000002( 97) 0 20 H 5 0.000033( 19) 4 0.000035( 59) 3 -0.000032( 98) 0 21 H 7 -0.000003( 20) 6 -0.000004( 60) 1 0.000097( 99) 0 22 H 9 0.000005( 21) 8 -0.000020( 61) 7 -0.000014( 100) 0 23 H 9 -0.000017( 22) 8 0.000059( 62) 7 -0.000007( 101) 0 24 H 9 -0.000009( 23) 8 0.000022( 63) 7 -0.000050( 102) 0 25 H 10 0.000002( 24) 8 0.000006( 64) 7 0.000020( 103) 0 26 H 10 -0.000012( 25) 8 -0.000004( 65) 7 0.000025( 104) 0 27 H 10 0.000006( 26) 8 0.000000( 66) 7 0.000017( 105) 0 28 H 11 -0.000002( 27) 8 0.000001( 67) 7 -0.000023( 106) 0 29 H 11 -0.000005( 28) 8 0.000017( 68) 7 -0.000032( 107) 0 30 H 11 -0.000005( 29) 8 -0.000019( 69) 7 -0.000034( 108) 0 31 H 13 0.000002( 30) 12 -0.000005( 70) 7 -0.000059( 109) 0 32 H 13 -0.000013( 31) 12 0.000033( 71) 7 -0.000069( 110) 0 33 H 13 -0.000002( 32) 12 -0.000010( 72) 7 -0.000071( 111) 0 34 H 14 0.000000( 33) 12 -0.000005( 73) 7 0.000006( 112) 0 35 H 14 0.000001( 34) 12 0.000018( 74) 7 -0.000007( 113) 0 36 H 14 -0.000015( 35) 12 0.000037( 75) 7 0.000058( 114) 0 37 H 15 0.000011( 36) 12 -0.000073( 76) 7 -0.000011( 115) 0 38 H 15 0.000004( 37) 12 -0.000030( 77) 7 0.000022( 116) 0 39 H 15 0.000008( 38) 12 0.000066( 78) 7 0.000015( 117) 0 40 H 16 -0.000012( 39) 3 -0.000003( 79) 2 0.000030( 118) 0 41 H 16 -0.000020( 40) 3 0.000000( 80) 2 -0.000004( 119) 0 42 H 16 0.000010( 41) 3 0.000054( 81) 2 0.000020( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.026297066 RMS 0.002402396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 30 out of a maximum of 130 on scan point 20 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 25 26 27 28 29 30 Trust test= 1.66D+00 RLast= 4.55D-02 DXMaxT set to 1.41D-01 Eigenvalues --- -0.00027 0.00199 0.00254 0.00321 0.00547 Eigenvalues --- 0.00799 0.01691 0.03632 0.04123 0.04216 Eigenvalues --- 0.05485 0.06652 0.07841 0.07995 0.08105 Eigenvalues --- 0.08219 0.08321 0.08397 0.08510 0.08955 Eigenvalues --- 0.09150 0.09291 0.09585 0.09739 0.10035 Eigenvalues --- 0.10700 0.11808 0.13116 0.13845 0.16196 Eigenvalues --- 0.17258 0.17803 0.18321 0.18518 0.18756 Eigenvalues --- 0.18958 0.19594 0.19904 0.20048 0.20198 Eigenvalues --- 0.20675 0.21796 0.22054 0.22764 0.23273 Eigenvalues --- 0.23633 0.24513 0.27148 0.28438 0.29526 Eigenvalues --- 0.30043 0.30193 0.30374 0.30751 0.31204 Eigenvalues --- 0.31728 0.31766 0.32014 0.32517 0.32720 Eigenvalues --- 0.33150 0.33351 0.33395 0.33730 0.33931 Eigenvalues --- 0.34158 0.34266 0.34730 0.35118 0.35188 Eigenvalues --- 0.35686 0.36403 0.36625 0.37472 0.37623 Eigenvalues --- 0.38190 0.38398 0.38414 0.38430 0.38466 Eigenvalues --- 0.38500 0.38529 0.38564 0.38625 0.38641 Eigenvalues --- 0.38694 0.38877 0.39140 0.39290 0.39414 Eigenvalues --- 0.39561 0.39999 0.40221 0.40631 0.40833 Eigenvalues --- 0.41177 0.41256 0.41308 0.41387 0.41611 Eigenvalues --- 0.43371 0.44761 0.46814 0.47275 0.49134 Eigenvalues --- 0.51388 0.51789 0.54092 0.56300 0.58337 Eigenvalues --- 0.61628 0.68762 0.74536 0.79343 0.83971 Eigenvalues --- 1.16578 2.15776 3.50442 24.157771000.00000 RFO step: Lambda=-2.74943835D-04. Quartic linear search produced a step of 2.00000. Maximum step size ( 0.141) exceeded in Quadratic search. -- Step size scaled by 0.026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57771 -0.00001 0.00052 0.00012 0.00064 2.57835 r2 2.53943 0.00000 -0.00067 -0.00011 -0.00079 2.53865 r3 2.54080 0.00004 0.00077 0.00015 0.00092 2.54172 r4 2.57540 0.00002 -0.00055 -0.00011 -0.00066 2.57474 r5 2.65109 -0.00005 -0.00069 -0.00019 -0.00087 2.65022 r6 2.86588 0.00004 -0.00006 0.00020 0.00015 2.86603 r7 3.72613 0.00010 -0.00003 0.00027 0.00024 3.72637 r8 3.57628 0.00002 0.00003 0.00007 0.00010 3.57637 r9 3.55233 0.00000 -0.00008 0.00004 -0.00004 3.55229 r10 3.56007 0.00000 0.00011 -0.00001 0.00010 3.56017 r11 3.66029 -0.00011 -0.00034 -0.00004 -0.00038 3.65991 r12 3.55603 0.00000 -0.00021 -0.00011 -0.00032 3.55571 r13 3.58725 0.00002 0.00000 -0.00011 -0.00011 3.58714 r14 3.55996 -0.00003 0.00000 0.00010 0.00010 3.56006 r15 2.82567 0.00003 -0.00011 0.00000 -0.00011 2.82556 r16 2.01085 -0.00004 -0.00006 -0.00008 -0.00014 2.01071 r17 2.02128 -0.00001 -0.00016 -0.00005 -0.00020 2.02108 r18 2.01947 0.00000 0.00016 -0.00001 0.00015 2.01962 r19 2.01521 0.00003 0.00013 0.00000 0.00013 2.01534 r20 2.06417 0.00000 0.00004 -0.00001 0.00004 2.06421 r21 2.05645 0.00000 0.00001 0.00000 0.00001 2.05647 r22 2.05325 -0.00002 0.00007 -0.00003 0.00004 2.05329 r23 2.05681 -0.00001 -0.00001 0.00000 -0.00001 2.05681 r24 2.05838 0.00000 0.00003 0.00000 0.00003 2.05842 r25 2.05284 -0.00001 0.00004 -0.00003 0.00001 2.05285 r26 2.04812 0.00001 -0.00006 0.00002 -0.00004 2.04808 r27 2.05688 0.00000 0.00000 -0.00002 -0.00002 2.05686 r28 2.05288 0.00000 0.00000 0.00005 0.00005 2.05293 r29 2.05426 -0.00001 0.00002 -0.00001 0.00000 2.05426 r30 2.05724 0.00000 0.00005 0.00004 0.00009 2.05732 r31 2.04412 -0.00001 0.00001 -0.00011 -0.00010 2.04401 r32 2.05786 0.00000 0.00003 0.00002 0.00005 2.05791 r33 2.05603 0.00000 -0.00004 0.00004 0.00000 2.05603 r34 2.05635 0.00000 0.00010 0.00000 0.00010 2.05645 r35 2.05386 -0.00001 -0.00007 -0.00004 -0.00011 2.05375 r36 2.05656 0.00001 0.00001 0.00001 0.00001 2.05657 r37 2.05134 0.00000 -0.00002 -0.00002 -0.00004 2.05130 r38 2.05702 0.00001 0.00000 -0.00001 -0.00001 2.05701 r39 2.03650 -0.00001 0.00030 -0.00002 0.00027 2.03677 r40 2.03969 -0.00002 0.00010 0.00018 0.00028 2.03998 r41 2.03928 0.00001 -0.00029 -0.00021 -0.00050 2.03878 a1 2.12231 -0.00013 0.00009 0.00008 0.00017 2.12248 a2 2.08307 -0.00005 0.00002 -0.00010 -0.00009 2.08299 a3 2.11772 -0.00001 -0.00013 0.00002 -0.00010 2.11761 a4 2.11176 -0.00022 0.00000 0.00005 0.00005 2.11181 a5 2.16351 0.00036 0.00094 0.00031 0.00124 2.16475 a6 1.86096 0.00026 0.00013 -0.00003 0.00011 1.86107 a7 1.91585 0.00024 -0.00064 0.00024 -0.00039 1.91546 a8 1.98312 0.00006 0.00012 0.00018 0.00030 1.98342 a9 1.89550 0.00006 0.00003 0.00012 0.00015 1.89565 a10 2.05654 -0.00052 -0.00118 -0.00016 -0.00134 2.05520 a11 1.89305 0.00004 0.00016 0.00079 0.00095 1.89400 a12 1.93116 -0.00007 -0.00035 0.00023 -0.00012 1.93104 a13 1.94860 -0.00031 -0.00070 -0.00053 -0.00123 1.94737 a14 2.08749 0.00006 0.00264 0.00040 0.00305 2.09054 a15 2.05888 -0.00005 -0.00019 -0.00015 -0.00034 2.05854 a16 2.12420 -0.00003 -0.00052 -0.00019 -0.00072 2.12348 a17 2.03988 0.00001 -0.00040 -0.00001 -0.00041 2.03947 a18 2.06478 0.00004 0.00025 -0.00006 0.00019 2.06498 a19 1.86918 0.00000 -0.00011 0.00006 -0.00005 1.86913 a20 1.89688 -0.00002 0.00024 -0.00019 0.00005 1.89693 a21 1.97920 0.00006 -0.00023 0.00047 0.00024 1.97944 a22 1.96766 0.00002 0.00002 -0.00014 -0.00011 1.96754 a23 1.87212 0.00001 -0.00012 -0.00012 -0.00023 1.87188 a24 1.95999 0.00000 -0.00030 0.00005 -0.00024 1.95975 a25 2.00033 0.00000 0.00035 0.00004 0.00038 2.00071 a26 1.90613 0.00000 -0.00015 0.00002 -0.00013 1.90600 a27 1.96554 0.00002 0.00027 -0.00016 0.00011 1.96565 a28 1.96593 -0.00002 0.00001 0.00004 0.00004 1.96597 a29 1.89528 0.00000 -0.00026 -0.00028 -0.00054 1.89475 a30 2.00806 0.00003 0.00070 0.00061 0.00131 2.00937 a31 1.93596 -0.00001 -0.00064 -0.00034 -0.00098 1.93498 a32 1.89578 -0.00001 -0.00024 -0.00010 -0.00034 1.89544 a33 1.95851 0.00002 -0.00010 -0.00037 -0.00047 1.95804 a34 1.99586 0.00004 0.00039 0.00050 0.00090 1.99676 a35 1.96915 -0.00007 -0.00035 -0.00024 -0.00059 1.96856 a36 1.97580 -0.00003 -0.00010 0.00014 0.00004 1.97584 a37 1.90170 0.00007 0.00053 0.00025 0.00078 1.90248 a38 1.89894 0.00000 0.00026 -0.00004 0.00021 1.89915 a39 1.90356 0.00000 0.00020 0.00037 0.00056 1.90413 a40 1.90265 0.00005 -0.00058 -0.00018 -0.00076 1.90189 d1 0.01293 0.00010 -0.00013 -0.00012 -0.00024 0.01269 d2 -0.01615 0.00004 -0.00005 0.00028 0.00023 -0.01592 d3 0.02709 0.00014 -0.00019 0.00007 -0.00012 0.02697 d4 3.21494 0.00008 -0.00091 0.00012 -0.00079 3.21415 d6 4.94253 -0.00025 -0.00249 -0.00245 -0.00494 4.93759 d7 2.86802 -0.00003 -0.00231 -0.00227 -0.00458 2.86344 d8 0.74301 -0.00004 -0.00256 -0.00169 -0.00424 0.73876 d10 2.86204 -0.00015 0.00111 0.00026 0.00138 2.86342 d11 0.85667 0.00015 0.00077 0.00095 0.00172 0.85839 d12 5.02273 0.00027 0.00145 0.00092 0.00237 5.02510 d13 3.14764 0.00002 0.00232 0.00735 0.00967 3.15731 d14 3.15020 -0.00002 0.00027 0.00047 0.00074 3.15093 d15 3.15411 0.00000 -0.00003 -0.00028 -0.00031 3.15381 d16 3.11315 0.00000 -0.00005 0.00013 0.00008 3.11323 d17 3.10459 -0.00003 0.00018 -0.00041 -0.00023 3.10436 d18 8.40405 0.00010 -0.00069 0.00101 0.00033 8.40438 d19 3.54576 -0.00001 0.00279 0.00059 0.00338 3.54914 d20 1.48350 -0.00001 0.00260 0.00060 0.00320 1.48669 d21 5.60694 -0.00005 0.00298 0.00036 0.00334 5.61028 d22 3.14423 0.00002 0.00356 0.00104 0.00460 3.14883 d23 1.09744 0.00003 0.00383 0.00112 0.00495 1.10239 d24 5.21550 0.00002 0.00371 0.00097 0.00467 5.22017 d25 3.09086 -0.00002 -0.00366 -0.00313 -0.00679 3.08407 d26 1.01534 -0.00003 -0.00363 -0.00305 -0.00668 1.00866 d27 5.16320 -0.00003 -0.00383 -0.00304 -0.00687 5.15633 d28 3.30585 -0.00006 -0.01257 -0.00494 -0.01751 3.28834 d29 1.20967 -0.00007 -0.01274 -0.00510 -0.01784 1.19183 d30 5.34966 -0.00007 -0.01299 -0.00537 -0.01836 5.33131 d31 2.59159 0.00001 -0.00082 0.00451 0.00370 2.59528 d32 0.53263 -0.00001 -0.00050 0.00474 0.00424 0.53686 d33 4.66245 0.00006 -0.00063 0.00469 0.00406 4.66650 d34 1.01761 -0.00001 0.00020 -0.00048 -0.00029 1.01732 d35 -1.11665 0.00002 0.00080 -0.00020 0.00060 -1.11605 d36 3.08883 0.00002 0.00045 -0.00051 -0.00006 3.08877 d37 -3.04592 0.00003 0.05113 0.08300 0.13413 -2.91179 d38 1.14832 0.00000 0.04951 0.08061 0.13011 1.27843 d39 -0.96120 0.00002 0.05060 0.08080 0.13140 -0.82980 d5 10.36020 -0.00013 -0.00169 0.00082 -0.00087 10.35933 d9 6.28319 0.02630 0.00000 0.00000 0.00000 6.28319 Item Value Threshold Converged? Maximum Force 0.000522 0.002500 YES RMS Force 0.000094 0.001667 YES Maximum Displacement 0.134130 0.010000 NO RMS Displacement 0.021141 0.006667 NO Predicted change in Energy=-1.726960D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.364402( 1) 3 3 N 2 1.343394( 2) 1 121.609( 42) 4 4 C 3 1.345021( 3) 2 119.346( 43) 1 0.727( 82) 0 5 5 C 4 1.362494( 4) 3 121.330( 44) 2 -0.912( 83) 0 6 6 C 1 1.402434( 5) 2 120.998( 45) 3 1.545( 84) 0 7 7 C 6 1.516636( 6) 1 124.031( 46) 2 184.157( 85) 0 8 8 Si 7 1.971908( 7) 6 106.631( 47) 1 593.546( 86) 0 9 9 C 8 1.892536( 8) 7 109.748( 48) 6 282.903( 87) 0 10 10 C 8 1.879791( 9) 7 113.641( 49) 6 164.063( 88) 0 11 11 C 8 1.883959( 10) 7 108.613( 50) 6 42.328( 89) 0 12 12 Si 7 1.936742( 11) 6 117.754( 51) 1 360.000( 90) 0 13 13 C 12 1.881601( 12) 7 108.518( 52) 6 164.062( 91) 0 14 14 C 12 1.898235( 13) 7 110.640( 53) 6 49.182( 92) 0 15 15 C 12 1.883901( 14) 7 111.576( 54) 6 287.917( 93) 0 16 16 C 3 1.495220( 15) 2 119.779( 55) 1 180.901( 94) 0 17 17 H 1 1.064021( 16) 2 117.946( 56) 3 180.535( 95) 0 18 18 H 2 1.069508( 17) 1 121.667( 57) 6 180.700( 96) 0 19 19 H 4 1.068735( 18) 3 116.853( 58) 2 178.375( 97) 0 20 20 H 5 1.066473( 19) 4 118.314( 59) 3 177.867( 98) 0 21 21 H 7 1.092331( 20) 6 107.093( 60) 1 481.535( 99) 0 22 22 H 9 1.088236( 21) 8 108.686( 61) 7 203.351(100) 0 23 23 H 9 1.086555( 22) 8 113.414( 62) 7 85.181(101) 0 24 24 H 9 1.088414( 23) 8 112.732( 63) 7 321.445(102) 0 25 25 H 10 1.089268( 24) 8 107.251( 64) 7 180.415(103) 0 26 26 H 10 1.086319( 25) 8 112.285( 65) 7 63.163(104) 0 27 27 H 10 1.083796( 26) 8 114.632( 66) 7 299.094(105) 0 28 28 H 11 1.088442( 27) 8 109.206( 67) 7 176.704(106) 0 29 29 H 11 1.086363( 28) 8 112.624( 68) 7 57.792(107) 0 30 30 H 11 1.087065( 29) 8 112.642( 69) 7 295.436(108) 0 31 31 H 13 1.088689( 30) 12 108.561( 70) 7 188.408(109) 0 32 32 H 13 1.081645( 31) 12 115.128( 71) 7 68.287(110) 0 33 33 H 13 1.089000( 32) 12 110.866( 72) 7 305.461(111) 0 34 34 H 14 1.088003( 33) 12 108.601( 73) 7 148.699(112) 0 35 35 H 14 1.088225( 34) 12 112.188( 74) 7 30.760(113) 0 36 36 H 14 1.086797( 35) 12 114.406( 75) 7 267.371(114) 0 37 37 H 15 1.088289( 36) 12 112.790( 76) 7 58.288(115) 0 38 38 H 15 1.085503( 37) 12 113.207( 77) 7 -63.945(116) 0 39 39 H 15 1.088523( 38) 12 109.004( 78) 7 176.974(117) 0 40 40 H 16 1.077812( 39) 3 108.813( 79) 2 -166.833(118) 0 41 41 H 16 1.079509( 40) 3 109.099( 80) 2 73.249(119) 0 42 42 H 16 1.078875( 41) 3 108.970( 81) 2 -47.544(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.364402 3 7 0 1.144092 0.000000 2.068504 4 6 0 2.319917 0.014878 1.415592 5 6 0 2.374406 0.011429 0.054192 6 6 0 1.201711 -0.032416 -0.722262 7 6 0 1.286099 0.056457 -2.233939 8 14 0 2.338500 -1.499851 -2.832919 9 6 0 4.177810 -1.189319 -2.513229 10 6 0 2.176013 -1.857326 -4.671240 11 6 0 1.783794 -3.012590 -1.856588 12 14 0 -0.371448 0.224934 -3.221421 13 6 0 0.029053 0.799970 -4.967661 14 6 0 -1.453727 1.598385 -2.482772 15 6 0 -1.348009 -1.386085 -3.215813 16 6 0 1.096422 -0.020401 3.562824 17 1 0 -0.939907 0.008780 -0.498636 18 1 0 -0.910177 0.013431 1.925868 19 1 0 3.204503 0.041328 2.014761 20 1 0 3.331513 0.058686 -0.413865 21 1 0 1.905213 0.924758 -2.470448 22 1 0 4.759362 -1.814205 -3.188190 23 1 0 4.491032 -1.450114 -1.506015 24 1 0 4.470801 -0.159589 -2.709336 25 1 0 2.787620 -2.732879 -4.885359 26 1 0 2.557981 -1.045760 -5.284063 27 1 0 1.168730 -2.085546 -4.999737 28 1 0 2.317300 -3.888849 -2.220246 29 1 0 0.722217 -3.215116 -1.967136 30 1 0 1.999383 -2.927368 -0.794528 31 1 0 -0.903427 1.038710 -5.476315 32 1 0 0.551692 0.077976 -5.580465 33 1 0 0.620907 1.713905 -4.948913 34 1 0 -2.037589 2.048325 -3.283028 35 1 0 -0.860300 2.394717 -2.037876 36 1 0 -2.167023 1.256205 -1.737621 37 1 0 -1.589221 -1.729333 -2.211637 38 1 0 -0.836285 -2.198250 -3.722609 39 1 0 -2.292413 -1.229915 -3.734073 40 1 0 2.076296 0.214977 3.945084 41 1 0 0.799362 -1.004197 3.893339 42 1 0 0.390697 0.722100 3.901375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364402 0.000000 3 N 2.363822 1.343394 0.000000 4 C 2.717745 2.320530 1.345021 0.000000 5 C 2.375052 2.711934 2.360351 1.362494 0.000000 6 C 1.402434 2.408179 2.791549 2.413098 1.407131 7 C 2.578317 3.821687 4.305156 3.793360 2.534163 8 Si 3.967817 5.033452 5.263090 4.510499 3.258937 9 C 5.018456 5.822766 5.622295 4.509711 3.359422 10 C 5.477698 6.679346 7.066730 6.369881 5.085402 11 C 3.962895 4.757352 4.989114 4.490005 3.625547 12 Si 3.250557 4.606337 5.507337 5.365581 4.279596 13 C 5.031744 6.382461 7.168743 6.827177 5.598346 14 C 3.291248 4.412358 5.478833 5.652002 4.858932 15 C 3.752308 4.971592 6.004648 6.071762 5.148043 16 C 3.727771 2.456750 1.495220 2.471597 3.734268 17 H 1.064021 2.086723 3.306560 3.780313 3.360104 18 H 2.130158 1.069508 2.059259 3.270152 3.780432 19 H 3.785474 3.270094 2.061526 1.068735 2.129269 20 H 3.357634 3.776858 3.309140 2.090970 1.066473 21 H 3.253940 4.380763 4.694312 4.012626 2.725458 22 H 6.008946 6.831469 6.632824 5.521888 4.419728 23 H 4.953814 5.523721 5.107056 3.923738 3.008398 24 H 5.230108 6.050526 5.824106 4.655295 3.472925 25 H 6.253494 7.368783 7.650230 6.889913 5.665786 26 H 5.963070 7.199928 7.559956 6.787268 5.445027 27 H 5.541913 6.798360 7.369542 6.847880 5.602960 28 H 5.042075 5.774316 5.907025 5.334642 4.515362 29 H 3.837733 4.685906 5.177001 4.942505 4.150432 30 H 3.632945 4.150662 4.183056 3.693803 3.081800 31 H 5.646691 6.977858 7.886415 7.677015 6.510453 32 H 5.608211 6.967181 7.672271 7.216330 5.922505 33 H 5.273968 6.571221 7.242606 6.802959 5.568146 34 H 4.373292 5.472295 6.554207 6.723080 5.895056 35 H 3.260020 4.248563 5.158936 5.263446 4.529916 36 H 3.048502 3.987052 5.198858 5.622835 5.038317 37 H 3.226074 4.278349 5.364811 5.610742 4.886162 38 H 4.403350 5.604405 6.503167 6.423446 5.427287 39 H 4.550950 5.723836 6.855082 7.024397 6.137678 40 H 4.463284 3.319208 2.106364 2.549063 3.907600 41 H 4.099449 2.836003 2.111226 3.080557 4.272155 42 H 3.986828 2.666516 2.109135 3.225085 4.386453 6 7 8 9 10 6 C 0.000000 7 C 1.516636 0.000000 8 Si 2.810788 1.971908 0.000000 9 C 3.661032 3.161006 1.892536 0.000000 10 C 4.458025 3.224120 1.879791 3.018350 0.000000 11 C 3.241443 3.131955 1.883959 3.080066 3.067693 12 Si 2.964262 1.936742 3.235682 4.816368 3.595461 13 C 4.482343 3.099389 3.896132 5.214757 3.429070 14 C 3.579142 3.153745 4.909445 6.283823 5.468669 15 C 3.814614 3.159672 3.708086 5.573779 3.841753 16 C 4.286397 5.800375 6.681098 6.912290 8.505271 17 H 2.153656 2.822880 4.298000 5.628948 5.531901 18 H 3.387442 4.704197 5.957347 6.858558 7.519717 19 H 3.392331 4.661754 5.159961 4.792130 7.026043 20 H 2.153942 2.737954 3.044165 2.584776 4.809525 21 H 2.113587 1.092331 2.489549 3.104167 3.557641 22 H 4.681075 4.058760 2.466903 1.088236 2.979092 23 H 3.666574 3.615415 2.529139 1.086555 3.942561 24 H 3.827739 3.227228 2.521563 1.088414 3.463730 25 H 5.209509 4.130980 2.436098 3.153127 1.089268 26 H 4.865836 3.483651 2.502494 3.212783 1.086319 27 H 4.744810 3.500228 2.531107 4.005060 1.083796 28 H 4.284923 4.077867 2.466400 3.291626 3.186600 29 H 3.450972 3.330516 2.510794 4.042672 3.356977 30 H 3.003706 3.388788 2.511542 3.274185 4.025554 31 H 5.308477 4.033838 4.893048 6.289909 4.303268 32 H 4.902738 3.426230 3.637475 4.915558 2.685238 33 H 4.609940 3.249723 4.213761 5.197387 3.905016 34 H 4.623859 4.014353 5.651753 7.050257 5.910641 35 H 3.445825 3.180084 5.102164 6.201116 5.850955 36 H 3.746981 3.689143 5.394002 6.843907 6.096077 37 H 3.589856 3.384821 3.983171 5.800106 4.499225 38 H 4.224493 3.435747 3.370248 5.255634 3.176487 39 H 4.765911 4.087897 4.725495 6.584520 4.608553 40 H 4.755021 6.231361 6.996479 6.935288 8.862585 41 H 4.733922 6.237422 6.917888 7.245157 8.716365 42 H 4.754478 6.235936 7.354028 7.690442 9.128555 11 12 13 14 15 11 C 0.000000 12 Si 4.121820 0.000000 13 C 5.224319 1.881601 0.000000 14 C 5.668751 1.898235 3.001795 0.000000 15 C 3.781693 1.883901 3.121555 3.074993 0.000000 16 C 6.228620 6.945561 8.636056 6.758178 7.334184 17 H 4.288503 2.789878 4.640802 2.593771 3.081435 18 H 5.542676 5.179724 7.001538 4.716316 5.346702 19 H 5.131488 6.343401 7.707998 6.659680 7.079673 20 H 3.729560 4.649939 5.673870 5.435952 5.642358 21 H 3.986763 2.497379 3.125959 3.425844 4.059436 22 H 3.473225 5.521269 5.690013 7.123613 6.122420 23 H 3.145372 5.421450 6.079073 6.751856 6.084563 24 H 4.010835 4.884410 5.074436 6.183998 5.968195 25 H 3.203023 4.636493 4.483022 6.520835 4.658826 26 H 4.026831 3.801409 3.146793 5.561702 4.432858 27 H 3.334232 3.297405 3.102595 5.175301 3.163164 28 H 1.088442 5.015469 5.896557 6.663280 4.548568 29 H 1.086363 3.821424 5.060093 5.307580 3.031564 30 H 1.087065 4.631161 5.932140 5.937724 4.409445 31 H 6.061073 2.455561 1.088689 3.094732 3.344720 32 H 4.993689 2.537494 1.081645 3.991121 3.368073 33 H 5.766675 2.487174 1.089000 3.224795 4.060813 34 H 6.500043 2.470744 2.944042 1.088003 3.503600 35 H 6.021883 2.519467 3.452217 1.088225 3.989970 36 H 5.817707 2.547404 3.932436 1.086797 3.136484 37 H 3.626299 2.514318 4.075765 3.341494 1.088289 38 H 3.318132 2.517754 3.359805 4.041394 1.085503 39 H 4.828907 2.463636 3.321352 3.204439 1.088523 40 H 6.645460 7.573001 9.163538 7.462721 8.097389 41 H 6.169636 7.314463 9.075556 7.246008 7.436201 42 H 7.003054 7.180686 8.876747 6.702769 7.623772 16 17 18 19 20 16 C 0.000000 17 H 4.543452 0.000000 18 H 2.589828 2.424691 0.000000 19 H 2.616165 4.847098 4.115735 0.000000 20 H 4.562449 4.272553 4.844413 2.432006 0.000000 21 H 6.160182 3.580749 5.299484 4.752441 2.648385 22 H 7.887400 6.560385 7.850957 5.738579 3.639143 23 H 6.265827 5.712992 6.564514 4.034280 2.194027 24 H 7.123609 5.847333 7.104223 4.894994 2.571927 25 H 9.032690 6.376087 8.222454 7.448602 5.299332 26 H 9.025239 6.020597 8.070509 7.407603 5.053413 27 H 8.808378 5.393743 7.529381 7.607309 5.505051 28 H 7.063947 5.363287 6.544820 5.845400 4.458102 29 H 6.397398 3.913139 5.314482 5.711539 4.465295 30 H 5.315291 4.165086 4.951202 4.261171 3.291807 31 H 9.318109 5.083244 7.472855 8.601516 6.672598 32 H 9.160030 5.296663 7.647631 8.045260 5.866987 33 H 8.699633 5.014834 7.245581 7.613491 5.536587 34 H 7.808159 3.621807 5.704774 7.718429 6.404531 35 H 6.405420 2.840474 4.624314 6.203623 5.066138 36 H 6.354095 2.144053 4.067592 6.664052 5.781027 37 H 6.593749 2.525276 4.540625 6.631551 5.535578 38 H 7.845758 3.908416 6.066489 7.366213 5.780319 39 H 8.135837 3.719098 5.957467 8.054889 6.656787 40 H 1.077812 5.374630 3.610661 2.242577 4.538769 41 H 1.079509 4.831214 2.798041 3.225970 5.108181 42 H 1.078875 4.651820 2.469233 3.455469 5.264011 21 22 23 24 25 21 H 0.000000 22 H 4.020353 0.000000 23 H 3.640962 1.741918 0.000000 24 H 2.795553 1.746517 1.764609 0.000000 25 H 4.470878 2.759006 3.995882 3.766961 0.000000 26 H 3.496495 3.135166 4.263078 3.327671 1.748734 27 H 4.000205 4.030877 4.862876 4.456334 1.747263 28 H 4.837689 3.347347 3.344050 4.334069 2.942838 29 H 4.334901 4.444330 4.187103 4.892748 3.607557 30 H 4.201958 3.819193 2.982752 4.175523 4.170616 31 H 4.115420 6.741054 7.145468 6.162338 5.310173 32 H 3.495893 5.196904 5.869804 4.864075 3.658340 33 H 2.900859 5.716163 6.069797 4.831911 4.946977 34 H 4.179519 7.818355 7.617069 6.896604 6.979256 35 H 3.161639 7.114693 6.610776 5.949452 6.907078 36 H 4.150903 7.714038 7.190792 6.856340 7.097149 37 H 4.395709 6.423813 6.127426 6.279783 5.226149 38 H 4.340150 5.634213 5.818359 5.774774 3.843241 39 H 4.884612 7.096965 7.143379 6.923637 5.421356 40 H 6.456942 7.886699 6.190150 7.082038 9.336625 41 H 6.741035 8.153881 6.555936 7.601852 9.165536 42 H 6.552477 8.705172 7.125386 7.818320 9.741089 26 27 28 29 30 26 H 0.000000 27 H 1.758412 0.000000 28 H 4.186652 3.506663 0.000000 29 H 4.367853 3.266799 1.749934 0.000000 30 H 4.899837 4.368344 1.748768 1.757544 0.000000 31 H 4.045160 3.779144 6.727250 5.749094 6.787871 32 H 2.318584 2.323533 5.490368 4.891797 5.833788 33 H 3.388264 3.839078 6.458655 5.761641 6.379696 34 H 5.890396 5.506038 7.439395 6.087028 6.873667 35 H 5.836031 5.741284 7.043693 5.829202 6.168330 36 H 6.340501 5.738985 6.842050 5.328517 5.979184 37 H 5.206377 3.937853 4.463686 2.758637 4.039996 38 H 3.909912 2.379884 3.880762 2.558247 4.140806 39 H 5.095361 3.783322 5.532726 4.018841 5.471908 40 H 9.327306 9.280404 7.410180 6.968028 5.687193 41 H 9.344473 8.966190 6.928295 6.264127 5.207181 42 H 9.601808 9.365789 7.902335 7.074673 6.161006 31 32 33 34 35 31 H 0.000000 32 H 1.746776 0.000000 33 H 1.748610 1.754968 0.000000 34 H 2.667612 3.983072 3.155093 0.000000 35 H 3.696414 4.462168 3.336408 1.748256 0.000000 36 H 3.952444 4.852533 4.277200 1.741405 1.758945 37 H 4.334801 4.381652 4.922727 3.952166 4.191576 38 H 3.682106 3.249510 4.351114 4.435061 4.892265 39 H 3.179835 3.634374 4.316173 3.318921 4.250411 40 H 9.915646 9.647759 9.136089 8.516503 7.012181 41 H 9.739783 9.538626 9.252316 8.298580 7.034658 42 H 9.471857 9.505056 8.908663 7.698772 6.295820 36 37 38 39 40 36 H 0.000000 37 H 3.077659 0.000000 38 H 4.200512 1.752094 0.000000 39 H 3.190977 1.749774 1.748746 0.000000 40 H 7.168197 7.424390 8.549871 8.952250 0.000000 41 H 6.754004 6.595595 7.880594 8.233312 1.766246 42 H 6.214940 6.877392 8.255850 8.325233 1.760775 41 42 41 H 0.000000 42 H 1.774028 0.000000 Interatomic angles: C1-C2-N3=121.6092 C2-N3-C4=119.3464 N3-C4-C5=121.3304 C2-C1-C6=120.9979 C1-C6-C7=124.0313 C6-C7-Si8=106.6312 C7-Si8-C9=109.7475 C7-Si8-C10=113.6414 C9-Si8-C10=106.2844 C7-Si8-C11=108.6127 C9-Si8-C11=109.291 C10-Si8-C11=109.1871 C6-C7-Si12=117.7541 Si8-C7-Si12=111.749 C7-Si12-C13=108.5182 C7-Si12-C14=110.6402 C13-Si12-C14=105.1512 C7-Si12-C15=111.5761 C13-Si12-C15=111.9898 C14-Si12-C15=108.7857 C2-N3-C16=119.7789 C4-N3-C16=120.8745 C2-C1-H17=117.9457 C6-C1-H17=121.0486 C1-C2-H18=121.6666 N3-C2-H18=116.7191 N3-C4-H19=116.8529 C5-C4-H19=121.8127 C4-C5-H20=118.3144 C6-C7-H21=107.0932 Si8-C7-H21=105.0174 Si12-C7-H21=107.7902 Si8-C9-H22=108.6859 Si8-C9-H23=113.4137 H22-C9-H23=106.4435 Si8-C9-H24=112.7319 H22-C9-H24=106.7174 H23-C9-H24=108.4513 Si8-C10-H25=107.2509 Si8-C10-H26=112.2853 H25-C10-H26=106.9887 Si8-C10-H27=114.6323 H25-C10-H27=107.0379 H26-C10-H27=108.2475 Si8-C11-H28=109.2058 Si8-C11-H29=112.6236 H28-C11-H29=107.1509 Si8-C11-H30=112.6419 H28-C11-H30=106.9974 H29-C11-H30=107.9286 Si12-C13-H31=108.5609 Si12-C13-H32=115.1282 H31-C13-H32=107.1895 Si12-C13-H33=110.8661 H31-C13-H33=106.8285 H32-C13-H33=107.899 Si12-C14-H34=108.6007 Si12-C14-H35=112.1875 H34-C14-H35=106.9009 Si12-C14-H36=114.4058 H34-C14-H36=106.3977 H35-C14-H36=107.9386 Si12-C15-H37=112.7901 Si12-C15-H38=113.2073 H37-C15-H38=107.4154 Si12-C15-H39=109.004 H37-C15-H39=106.9937 H38-C15-H39=107.1011 N3-C16-H40=108.8133 N3-C16-H41=109.0986 H40-C16-H41=109.9141 N3-C16-H42=108.9702 H40-C16-H42=109.4572 H41-C16-H42=110.5557 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.506693 -1.147191 0.298946 2 6 0 -2.860049 -1.172117 0.470406 3 7 0 -3.646740 -0.186613 0.007152 4 6 0 -3.091352 0.844114 -0.654835 5 6 0 -1.744830 0.918217 -0.849205 6 6 0 -0.879744 -0.069528 -0.343237 7 6 0 0.604219 -0.011645 -0.650951 8 14 0 1.274092 1.677197 0.115537 9 6 0 0.783734 3.124840 -1.000515 10 6 0 3.146121 1.743452 0.272802 11 6 0 0.501031 1.913587 1.817242 12 14 0 1.694628 -1.522253 -0.121761 13 6 0 3.337832 -1.421503 -1.032888 14 6 0 0.906965 -3.150476 -0.697758 15 6 0 1.926898 -1.588286 1.746600 16 6 0 -5.123226 -0.245554 0.235615 17 1 0 -0.940447 -1.962557 0.681940 18 1 0 -3.348086 -1.983177 0.968251 19 1 0 -3.756600 1.592175 -1.029061 20 1 0 -1.359188 1.738904 -1.410558 21 1 0 0.703469 0.109166 -1.732034 22 1 0 1.471373 3.949620 -0.824027 23 1 0 -0.213196 3.507044 -0.798890 24 1 0 0.851795 2.881543 -2.059203 25 1 0 3.399609 2.708376 0.710031 26 1 0 3.642659 1.691887 -0.692019 27 1 0 3.572706 0.981850 0.915142 28 1 0 0.908946 2.813434 2.273954 29 1 0 0.713031 1.088084 2.490878 30 1 0 -0.577662 2.040721 1.772855 31 1 0 3.890250 -2.342434 -0.854104 32 1 0 3.978156 -0.601875 -0.735989 33 1 0 3.181392 -1.351415 -2.108312 34 1 0 1.700422 -3.864941 -0.906844 35 1 0 0.339566 -3.029406 -1.618428 36 1 0 0.257400 -3.619534 0.036530 37 1 0 0.984082 -1.649601 2.286703 38 1 0 2.472009 -0.736112 2.140261 39 1 0 2.498092 -2.479150 2.001514 40 1 0 -5.601745 0.487655 -0.392957 41 1 0 -5.328925 -0.030682 1.273333 42 1 0 -5.479457 -1.229947 -0.025236 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5705503 0.3078310 0.2348402 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1427.8996351818 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.66429960 A.U. after 11 cycles Convg = 0.2640D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000761513 -0.011756730 -0.000730879 2 6 -0.000006479 0.000000335 0.000012518 3 7 0.000085770 0.000066878 -0.000016979 4 6 -0.000017544 -0.000032511 -0.000009929 5 6 -0.000029710 0.000030915 -0.000014840 6 6 0.001327143 0.022456705 0.001447255 7 6 -0.001070905 -0.018860552 -0.001172303 8 14 0.000007157 0.000050445 -0.000023509 9 6 0.000004629 -0.000029890 -0.000001415 10 6 0.000015662 -0.000016109 -0.000007292 11 6 0.000019957 -0.000017425 -0.000001543 12 14 0.000588243 0.007981912 0.000576894 13 6 -0.000056653 0.000007505 -0.000017166 14 6 0.000014664 0.000043526 -0.000052981 15 6 0.000005549 0.000022898 0.000068250 16 6 -0.000002999 -0.000058015 0.000010244 17 1 -0.000001152 -0.000015141 0.000014001 18 1 -0.000002611 -0.000002149 0.000006990 19 1 -0.000010231 0.000010180 -0.000020350 20 1 -0.000010075 0.000036110 -0.000006480 21 1 -0.000035958 0.000014199 0.000000586 22 1 -0.000004392 -0.000008469 0.000010330 23 1 0.000010731 0.000017784 -0.000015010 24 1 0.000009526 -0.000015760 -0.000027886 25 1 -0.000004758 0.000002764 -0.000008192 26 1 0.000002960 -0.000025188 0.000002684 27 1 -0.000025642 0.000012672 -0.000008945 28 1 -0.000005398 -0.000006505 0.000001380 29 1 -0.000011127 0.000018333 0.000001950 30 1 0.000001303 0.000005738 -0.000019494 31 1 0.000001797 0.000014330 -0.000025772 32 1 0.000031899 0.000026297 0.000031586 33 1 -0.000029245 -0.000012047 0.000001328 34 1 -0.000014971 0.000017107 -0.000015276 35 1 -0.000019676 -0.000017053 -0.000004200 36 1 0.000016104 0.000007144 0.000003695 37 1 -0.000005926 0.000018263 0.000018999 38 1 0.000040487 -0.000012337 -0.000030126 39 1 0.000002458 -0.000017889 -0.000002044 40 1 -0.000044080 0.000020787 -0.000009113 41 1 -0.000012301 0.000019488 -0.000014171 42 1 -0.000002696 0.000001452 0.000047203 ------------------------------------------------------------------- Cartesian Forces: Max 0.022456705 RMS 0.002914371 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000015( 1) 3 N 2 -0.000055( 2) 1 -0.000220( 42) 4 C 3 -0.000034( 3) 2 -0.000346( 43) 1 0.000309( 82) 0 5 C 4 0.000020( 4) 3 -0.000122( 44) 2 0.000144( 83) 0 6 C 1 0.000052( 5) 2 -0.000118( 45) 3 0.000450( 84) 0 7 C 6 0.000053( 6) 1 0.000052( 46) 2 0.000261( 85) 0 8 Si 7 0.000050( 7) 6 0.000291( 47) 1 0.000259( 86) 0 9 C 8 0.000008( 8) 7 0.000208( 48) 6 -0.000138( 87) 0 10 C 8 0.000027( 9) 7 0.000023( 49) 6 -0.000051( 88) 0 11 C 8 -0.000011( 10) 7 -0.000005( 50) 6 0.000022( 89) 0 12 Si 7 -0.000071( 11) 6 -0.000069( 51) 1 0.026024( 90) 0 13 C 12 0.000009( 12) 7 0.000100( 52) 6 -0.000164( 91) 0 14 C 12 0.000012( 13) 7 0.000133( 53) 6 0.000240( 92) 0 15 C 12 -0.000031( 14) 7 -0.000266( 54) 6 0.000086( 93) 0 16 C 3 0.000036( 15) 2 -0.000142( 55) 1 0.000103( 94) 0 17 H 1 -0.000006( 16) 2 -0.000026( 56) 3 -0.000027( 95) 0 18 H 2 0.000006( 17) 1 0.000009( 57) 6 0.000004( 96) 0 19 H 4 -0.000020( 18) 3 0.000022( 58) 2 -0.000019( 97) 0 20 H 5 -0.000005( 19) 4 0.000019( 59) 3 -0.000065( 98) 0 21 H 7 -0.000009( 20) 6 0.000002( 60) 1 -0.000074( 99) 0 22 H 9 -0.000004( 21) 8 -0.000006( 61) 7 -0.000026( 100) 0 23 H 9 -0.000015( 22) 8 0.000038( 62) 7 -0.000018( 101) 0 24 H 9 -0.000007( 23) 8 0.000011( 63) 7 -0.000061( 102) 0 25 H 10 -0.000003( 24) 8 0.000019( 64) 7 0.000001( 103) 0 26 H 10 -0.000019( 25) 8 0.000020( 65) 7 0.000025( 104) 0 27 H 10 0.000024( 26) 8 -0.000003( 66) 7 0.000034( 105) 0 28 H 11 0.000002( 27) 8 0.000015( 67) 7 -0.000008( 106) 0 29 H 11 0.000007( 28) 8 -0.000029( 68) 7 -0.000027( 107) 0 30 H 11 -0.000018( 29) 8 -0.000018( 69) 7 -0.000003( 108) 0 31 H 13 0.000014( 30) 12 0.000053( 70) 7 0.000010( 109) 0 32 H 13 -0.000020( 31) 12 -0.000013( 71) 7 -0.000088( 110) 0 33 H 13 -0.000026( 32) 12 -0.000004( 72) 7 -0.000035( 111) 0 34 H 14 0.000026( 33) 12 0.000014( 73) 7 -0.000006( 112) 0 35 H 14 -0.000025( 34) 12 0.000015( 74) 7 -0.000009( 113) 0 36 H 14 -0.000010( 35) 12 0.000004( 75) 7 0.000027( 114) 0 37 H 15 0.000013( 36) 12 -0.000039( 76) 7 0.000027( 115) 0 38 H 15 0.000042( 37) 12 -0.000061( 77) 7 -0.000009( 116) 0 39 H 15 -0.000004( 38) 12 0.000033( 78) 7 0.000015( 117) 0 40 H 16 -0.000039( 39) 3 0.000010( 79) 2 0.000059( 118) 0 41 H 16 -0.000019( 40) 3 -0.000017( 80) 2 -0.000034( 119) 0 42 H 16 0.000018( 41) 3 0.000090( 81) 2 -0.000001( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.026023654 RMS 0.002377584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 31 out of a maximum of 130 on scan point 20 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 27 28 29 30 31 Trust test= 6.14D-01 RLast= 2.32D-01 DXMaxT set to 1.41D-01 Maximum step size ( 0.141) exceeded in linear search. -- Step size scaled by 0.307 Quartic linear search produced a step of 0.61323. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57835 -0.00001 0.00039 0.00000 0.00039 2.57874 r2 2.53865 -0.00006 -0.00048 0.00000 -0.00048 2.53816 r3 2.54172 -0.00003 0.00056 0.00000 0.00056 2.54228 r4 2.57474 0.00002 -0.00040 0.00000 -0.00040 2.57434 r5 2.65022 0.00005 -0.00053 0.00000 -0.00053 2.64968 r6 2.86603 0.00005 0.00009 0.00000 0.00009 2.86612 r7 3.72637 0.00005 0.00015 0.00000 0.00015 3.72651 r8 3.57637 0.00001 0.00006 0.00000 0.00006 3.57643 r9 3.55229 0.00003 -0.00003 0.00000 -0.00003 3.55226 r10 3.56017 -0.00001 0.00006 0.00000 0.00006 3.56023 r11 3.65991 -0.00007 -0.00023 0.00000 -0.00023 3.65968 r12 3.55571 0.00001 -0.00020 0.00000 -0.00020 3.55551 r13 3.58714 0.00001 -0.00007 0.00000 -0.00007 3.58708 r14 3.56006 -0.00003 0.00006 0.00000 0.00006 3.56012 r15 2.82556 0.00004 -0.00007 0.00000 -0.00007 2.82549 r16 2.01071 -0.00001 -0.00008 0.00000 -0.00008 2.01062 r17 2.02108 0.00001 -0.00012 0.00000 -0.00012 2.02095 r18 2.01962 -0.00002 0.00009 0.00000 0.00009 2.01971 r19 2.01534 0.00000 0.00008 0.00000 0.00008 2.01542 r20 2.06421 -0.00001 0.00002 0.00000 0.00002 2.06423 r21 2.05647 0.00000 0.00001 0.00000 0.00001 2.05648 r22 2.05329 -0.00002 0.00002 0.00000 0.00002 2.05332 r23 2.05681 -0.00001 -0.00001 0.00000 -0.00001 2.05680 r24 2.05842 0.00000 0.00002 0.00000 0.00002 2.05844 r25 2.05285 -0.00002 0.00000 0.00000 0.00000 2.05285 r26 2.04808 0.00002 -0.00002 0.00000 -0.00002 2.04805 r27 2.05686 0.00000 -0.00001 0.00000 -0.00001 2.05684 r28 2.05293 0.00001 0.00003 0.00000 0.00003 2.05296 r29 2.05426 -0.00002 0.00000 0.00000 0.00000 2.05426 r30 2.05732 0.00001 0.00005 0.00000 0.00005 2.05738 r31 2.04401 -0.00002 -0.00006 0.00000 -0.00006 2.04395 r32 2.05791 -0.00003 0.00003 0.00000 0.00003 2.05794 r33 2.05603 0.00003 0.00000 0.00000 0.00000 2.05603 r34 2.05645 -0.00002 0.00006 0.00000 0.00006 2.05651 r35 2.05375 -0.00001 -0.00007 0.00000 -0.00007 2.05368 r36 2.05657 0.00001 0.00001 0.00000 0.00001 2.05658 r37 2.05130 0.00004 -0.00003 0.00000 -0.00003 2.05128 r38 2.05701 0.00000 -0.00001 0.00000 -0.00001 2.05700 r39 2.03677 -0.00004 0.00017 0.00000 0.00017 2.03694 r40 2.03998 -0.00002 0.00017 0.00000 0.00017 2.04015 r41 2.03878 0.00002 -0.00031 0.00000 -0.00031 2.03847 a1 2.12248 -0.00022 0.00010 0.00000 0.00010 2.12258 a2 2.08299 -0.00035 -0.00005 0.00000 -0.00005 2.08293 a3 2.11761 -0.00012 -0.00006 0.00000 -0.00006 2.11755 a4 2.11181 -0.00012 0.00003 0.00000 0.00003 2.11184 a5 2.16475 0.00005 0.00076 0.00000 0.00076 2.16552 a6 1.86107 0.00029 0.00006 0.00000 0.00006 1.86113 a7 1.91546 0.00021 -0.00024 0.00000 -0.00024 1.91521 a8 1.98342 0.00002 0.00018 0.00000 0.00018 1.98360 a9 1.89565 0.00000 0.00009 0.00000 0.00009 1.89574 a10 2.05520 -0.00007 -0.00082 0.00000 -0.00082 2.05437 a11 1.89400 0.00010 0.00058 0.00000 0.00058 1.89458 a12 1.93104 0.00013 -0.00007 0.00000 -0.00007 1.93096 a13 1.94737 -0.00027 -0.00075 0.00000 -0.00075 1.94662 a14 2.09054 -0.00014 0.00187 0.00000 0.00187 2.09240 a15 2.05854 -0.00003 -0.00021 0.00000 -0.00021 2.05833 a16 2.12348 0.00001 -0.00044 0.00000 -0.00044 2.12304 a17 2.03947 0.00002 -0.00025 0.00000 -0.00025 2.03921 a18 2.06498 0.00002 0.00012 0.00000 0.00012 2.06509 a19 1.86913 0.00000 -0.00003 0.00000 -0.00003 1.86910 a20 1.89693 -0.00001 0.00003 0.00000 0.00003 1.89696 a21 1.97944 0.00004 0.00015 0.00000 0.00015 1.97959 a22 1.96754 0.00001 -0.00007 0.00000 -0.00007 1.96747 a23 1.87188 0.00002 -0.00014 0.00000 -0.00014 1.87174 a24 1.95975 0.00002 -0.00015 0.00000 -0.00015 1.95960 a25 2.00071 0.00000 0.00023 0.00000 0.00023 2.00095 a26 1.90600 0.00001 -0.00008 0.00000 -0.00008 1.90592 a27 1.96565 -0.00003 0.00007 0.00000 0.00007 1.96572 a28 1.96597 -0.00002 0.00003 0.00000 0.00003 1.96600 a29 1.89475 0.00005 -0.00033 0.00000 -0.00033 1.89442 a30 2.00937 -0.00001 0.00080 0.00000 0.00080 2.01017 a31 1.93498 0.00000 -0.00060 0.00000 -0.00060 1.93438 a32 1.89544 0.00001 -0.00021 0.00000 -0.00021 1.89523 a33 1.95804 0.00001 -0.00029 0.00000 -0.00029 1.95776 a34 1.99676 0.00000 0.00055 0.00000 0.00055 1.99731 a35 1.96856 -0.00004 -0.00036 0.00000 -0.00036 1.96820 a36 1.97584 -0.00006 0.00003 0.00000 0.00003 1.97587 a37 1.90248 0.00003 0.00048 0.00000 0.00048 1.90296 a38 1.89915 0.00001 0.00013 0.00000 0.00013 1.89928 a39 1.90413 -0.00002 0.00035 0.00000 0.00035 1.90448 a40 1.90189 0.00009 -0.00047 0.00000 -0.00047 1.90142 d1 0.01269 0.00031 -0.00015 0.00000 -0.00015 0.01254 d2 -0.01592 0.00014 0.00014 0.00000 0.00014 -0.01578 d3 0.02697 0.00045 -0.00008 0.00000 -0.00008 0.02689 d4 3.21415 0.00026 -0.00049 0.00000 -0.00049 3.21366 d6 4.93759 -0.00014 -0.00303 0.00000 -0.00303 4.93456 d7 2.86344 -0.00005 -0.00281 0.00000 -0.00281 2.86063 d8 0.73876 0.00002 -0.00260 0.00000 -0.00260 0.73616 d10 2.86342 -0.00016 0.00084 0.00000 0.00084 2.86426 d11 0.85839 0.00024 0.00105 0.00000 0.00105 0.85944 d12 5.02510 0.00009 0.00145 0.00000 0.00145 5.02655 d13 3.15731 0.00010 0.00593 0.00000 0.00593 3.16324 d14 3.15093 -0.00003 0.00045 0.00000 0.00045 3.15139 d15 3.15381 0.00000 -0.00019 0.00000 -0.00019 3.15362 d16 3.11323 -0.00002 0.00005 0.00000 0.00005 3.11328 d17 3.10436 -0.00006 -0.00014 0.00000 -0.00014 3.10422 d18 8.40438 -0.00007 0.00020 0.00000 0.00020 8.40458 d19 3.54914 -0.00003 0.00207 0.00000 0.00207 3.55121 d20 1.48669 -0.00002 0.00196 0.00000 0.00196 1.48865 d21 5.61028 -0.00006 0.00205 0.00000 0.00205 5.61233 d22 3.14883 0.00000 0.00282 0.00000 0.00282 3.15165 d23 1.10239 0.00003 0.00304 0.00000 0.00304 1.10543 d24 5.22017 0.00003 0.00287 0.00000 0.00287 5.22303 d25 3.08407 -0.00001 -0.00416 0.00000 -0.00416 3.07991 d26 1.00866 -0.00003 -0.00410 0.00000 -0.00410 1.00456 d27 5.15633 0.00000 -0.00421 0.00000 -0.00421 5.15212 d28 3.28834 0.00001 -0.01074 0.00000 -0.01074 3.27760 d29 1.19183 -0.00009 -0.01094 0.00000 -0.01094 1.18089 d30 5.33131 -0.00003 -0.01126 0.00000 -0.01126 5.32005 d31 2.59528 -0.00001 0.00227 0.00000 0.00227 2.59755 d32 0.53686 -0.00001 0.00260 0.00000 0.00260 0.53946 d33 4.66650 0.00003 0.00249 0.00000 0.00249 4.66899 d34 1.01732 0.00003 -0.00018 0.00000 -0.00018 1.01715 d35 -1.11605 -0.00001 0.00037 0.00000 0.00037 -1.11568 d36 3.08877 0.00001 -0.00004 0.00000 -0.00004 3.08873 d37 -2.91179 0.00006 0.08225 0.00000 0.08225 -2.82954 d38 1.27843 -0.00003 0.07979 0.00000 0.07979 1.35822 d39 -0.82980 0.00000 0.08058 0.00000 0.08058 -0.74922 d5 10.35933 0.00026 -0.00053 0.00000 -0.00053 10.35880 d9 6.28319 0.02602 0.00000 0.00000 0.00000 6.28319 Item Value Threshold Converged? Maximum Force 0.000450 0.002500 YES RMS Force 0.000097 0.001667 YES Maximum Displacement 0.082252 0.010000 NO RMS Displacement 0.012964 0.006667 NO Predicted change in Energy=-2.894565D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.364610( 1) 3 3 N 2 1.343138( 2) 1 121.615( 42) 4 4 C 3 1.345319( 3) 2 119.343( 43) 1 0.719( 82) 0 5 5 C 4 1.362280( 4) 3 121.327( 44) 2 -0.904( 83) 0 6 6 C 1 1.402152( 5) 2 121.000( 45) 3 1.541( 84) 0 7 7 C 6 1.516685( 6) 1 124.075( 46) 2 184.129( 85) 0 8 8 Si 7 1.971986( 7) 6 106.635( 47) 1 593.516( 86) 0 9 9 C 8 1.892568( 8) 7 109.734( 48) 6 282.730( 87) 0 10 10 C 8 1.879777( 9) 7 113.652( 49) 6 163.902( 88) 0 11 11 C 8 1.883991( 10) 7 108.618( 50) 6 42.179( 89) 0 12 12 Si 7 1.936619( 11) 6 117.707( 51) 1 360.000( 90) 0 13 13 C 12 1.881497( 12) 7 108.552( 52) 6 164.110( 91) 0 14 14 C 12 1.898200( 13) 7 110.636( 53) 6 49.243( 92) 0 15 15 C 12 1.883933( 14) 7 111.533( 54) 6 288.000( 93) 0 16 16 C 3 1.495183( 15) 2 119.886( 55) 1 181.240( 94) 0 17 17 H 1 1.063977( 16) 2 117.934( 56) 3 180.561( 95) 0 18 18 H 2 1.069442( 17) 1 121.641( 57) 6 180.689( 96) 0 19 19 H 4 1.068784( 18) 3 116.838( 58) 2 178.378( 97) 0 20 20 H 5 1.066516( 19) 4 118.321( 59) 3 177.859( 98) 0 21 21 H 7 1.092343( 20) 6 107.092( 60) 1 481.547( 99) 0 22 22 H 9 1.088240( 21) 8 108.688( 61) 7 203.469(100) 0 23 23 H 9 1.086568( 22) 8 113.422( 62) 7 85.293(101) 0 24 24 H 9 1.088412( 23) 8 112.728( 63) 7 321.563(102) 0 25 25 H 10 1.089279( 24) 8 107.243( 64) 7 180.576(103) 0 26 26 H 10 1.086322( 25) 8 112.277( 65) 7 63.336(104) 0 27 27 H 10 1.083783( 26) 8 114.646( 66) 7 299.258(105) 0 28 28 H 11 1.088435( 27) 8 109.201( 67) 7 176.466(106) 0 29 29 H 11 1.086380( 28) 8 112.627( 68) 7 57.557(107) 0 30 30 H 11 1.087066( 29) 8 112.643( 69) 7 295.195(108) 0 31 31 H 13 1.088718( 30) 12 108.542( 70) 7 187.793(109) 0 32 32 H 13 1.081611( 31) 12 115.174( 71) 7 67.660(110) 0 33 33 H 13 1.089017( 32) 12 110.832( 72) 7 304.816(111) 0 34 34 H 14 1.088002( 33) 12 108.589( 73) 7 148.829(112) 0 35 35 H 14 1.088257( 34) 12 112.171( 74) 7 30.909(113) 0 36 36 H 14 1.086762( 35) 12 114.437( 75) 7 267.514(114) 0 37 37 H 15 1.088293( 36) 12 112.769( 76) 7 58.278(115) 0 38 38 H 15 1.085489( 37) 12 113.209( 77) 7 -63.924(116) 0 39 39 H 15 1.088519( 38) 12 109.032( 78) 7 176.971(117) 0 40 40 H 16 1.077900( 39) 3 108.821( 79) 2 -162.121(118) 0 41 41 H 16 1.079601( 40) 3 109.118( 80) 2 77.820(119) 0 42 42 H 16 1.078713( 41) 3 108.943( 81) 2 -42.927(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.364610 3 7 0 1.143803 0.000000 2.068694 4 6 0 2.319921 0.014707 1.415692 5 6 0 2.374378 0.011244 0.054505 6 6 0 1.201449 -0.032317 -0.722153 7 6 0 1.286900 0.055881 -2.233858 8 14 0 2.341038 -1.499893 -2.831427 9 6 0 4.180269 -1.185102 -2.515283 10 6 0 2.176606 -1.861469 -4.668758 11 6 0 1.790173 -3.011853 -1.851658 12 14 0 -0.370698 0.223394 -3.221179 13 6 0 0.028465 0.796367 -4.968292 14 6 0 -1.452430 1.598039 -2.484044 15 6 0 -1.346921 -1.387850 -3.211904 16 6 0 1.098848 -0.028064 3.562938 17 1 0 -0.939967 0.009206 -0.498420 18 1 0 -0.910367 0.013537 1.925641 19 1 0 3.204369 0.041121 2.015153 20 1 0 3.331461 0.058488 -0.413700 21 1 0 1.906123 0.924140 -2.470295 22 1 0 4.761991 -1.808684 -3.191310 23 1 0 4.496152 -1.444960 -1.508644 24 1 0 4.470443 -0.154705 -2.712057 25 1 0 2.787154 -2.738181 -4.881211 26 1 0 2.559142 -1.051744 -5.283661 27 1 0 1.168891 -2.089371 -4.996108 28 1 0 2.321572 -3.888519 -2.217396 29 1 0 0.727992 -3.214014 -1.957115 30 1 0 2.010823 -2.926207 -0.790672 31 1 0 -0.905266 1.023887 -5.479846 32 1 0 0.560049 0.078207 -5.577838 33 1 0 0.610614 1.716555 -4.950575 34 1 0 -2.037985 2.045410 -3.284502 35 1 0 -0.858388 2.395919 -2.042677 36 1 0 -2.164129 1.257937 -1.736470 37 1 0 -1.587279 -1.728915 -2.206775 38 1 0 -0.835112 -2.201023 -3.716968 39 1 0 -2.291732 -1.233414 -3.729934 40 1 0 2.055330 0.289046 3.945628 41 1 0 0.884437 -1.033883 3.891411 42 1 0 0.333741 0.652027 3.903099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364610 0.000000 3 N 2.363849 1.343138 0.000000 4 C 2.717800 2.320530 1.345319 0.000000 5 C 2.375030 2.711857 2.360381 1.362280 0.000000 6 C 1.402152 2.408133 2.791630 2.413209 1.407430 7 C 2.578635 3.822068 4.305294 3.793158 2.534010 8 Si 3.968263 5.033573 5.262532 4.509155 3.257799 9 C 5.020534 5.825176 5.624717 4.511430 3.360996 10 C 5.477224 6.678638 7.065764 6.368761 5.084819 11 C 3.962905 4.756086 4.985801 4.485117 3.621307 12 Si 3.250126 4.606167 5.506939 5.365031 4.279083 13 C 5.031792 6.382840 7.169195 6.827665 5.598948 14 C 3.291467 4.413096 5.479195 5.652036 4.858663 15 C 3.749220 4.968380 6.001213 6.068570 5.145382 16 C 3.728644 2.457825 1.495183 2.470529 3.733313 17 H 1.063977 2.086745 3.306397 3.780308 3.360151 18 H 2.130034 1.069442 2.059189 3.270292 3.780304 19 H 3.785567 3.269997 2.061672 1.068784 2.129300 20 H 3.357559 3.776829 3.309313 2.090887 1.066516 21 H 3.254182 4.381077 4.694421 4.012380 2.725299 22 H 6.011019 6.834054 6.635530 5.523851 4.421329 23 H 4.957751 5.528009 5.111116 3.926621 3.010962 24 H 5.231065 6.052107 5.826324 4.657441 3.474895 25 H 6.252366 7.367234 7.648491 6.888228 5.664893 26 H 5.964264 7.201033 7.560851 6.787921 5.446108 27 H 5.540115 6.796360 7.367329 6.845670 5.601293 28 H 5.042531 5.774170 5.905784 5.332401 4.513588 29 H 3.832774 4.679072 5.168165 4.933022 4.142402 30 H 3.637480 4.153473 4.182151 3.689521 3.078168 31 H 5.647704 6.979572 7.888440 7.679110 6.512338 32 H 5.606429 6.965440 7.669181 7.211841 5.917733 33 H 5.275188 6.572744 7.245757 6.807891 5.574027 34 H 4.373218 5.472780 6.554707 6.723609 5.895400 35 H 3.263401 4.252865 5.162613 5.266131 4.531625 36 H 3.046505 3.985293 5.196547 5.620361 5.035860 37 H 3.221562 4.273569 5.359813 5.606131 4.882240 38 H 4.399746 5.600388 6.498807 6.419338 5.423925 39 H 4.548160 5.720815 6.851883 7.021583 6.135449 40 H 4.458241 3.312037 2.106493 2.558485 3.914052 41 H 4.122405 2.869820 2.111512 3.047842 4.246653 42 H 3.971235 2.642054 2.108644 3.246271 4.403007 6 7 8 9 10 6 C 0.000000 7 C 1.516685 0.000000 8 Si 2.810957 1.971986 0.000000 9 C 3.663004 3.160826 1.892568 0.000000 10 C 4.457849 3.224368 1.879777 3.018211 0.000000 11 C 3.240372 3.132149 1.883991 3.080580 3.067372 12 Si 2.963471 1.936619 3.236531 4.815958 3.595955 13 C 4.482444 3.099855 3.897049 5.213535 3.430499 14 C 3.578462 3.153533 4.910016 6.282845 5.469102 15 C 3.811891 3.158788 3.709225 5.574604 3.842131 16 C 4.286322 5.800454 6.678115 6.912211 8.501986 17 H 2.153472 2.823626 4.299453 5.631245 5.532104 18 H 3.387135 4.704382 5.957499 6.860985 7.518720 19 H 3.392629 4.661653 5.158431 4.793835 7.025014 20 H 2.154145 2.737373 3.042186 2.585274 4.808892 21 H 2.113617 1.092343 2.489077 3.102042 3.558936 22 H 4.682913 4.058272 2.466958 1.088240 2.978230 23 H 3.670040 3.616318 2.529286 1.086568 3.942093 24 H 3.828971 3.226138 2.521537 1.088412 3.464594 25 H 5.209023 4.131104 2.435978 3.154432 1.089279 26 H 4.867228 3.485215 2.502370 3.210880 1.086322 27 H 4.743335 3.499437 2.531256 4.005071 1.083783 28 H 4.284941 4.077880 2.466363 3.294230 3.184199 29 H 3.445648 3.328841 2.510887 4.043050 3.358701 30 H 3.005725 3.391121 2.511592 3.272953 4.025010 31 H 5.309374 4.034732 4.891020 6.287363 4.298962 32 H 4.899110 3.422135 3.633881 4.907258 2.683659 33 H 4.613804 3.255112 4.222641 5.205065 3.915867 34 H 4.623474 4.014591 5.652459 7.049439 5.911231 35 H 3.447179 3.180344 5.102529 6.199608 5.850885 36 H 3.744424 3.688080 5.394542 6.842980 6.096801 37 H 3.586022 3.383362 3.984258 5.801338 4.499529 38 H 4.221348 3.434555 3.371008 5.256443 3.176735 39 H 4.763580 4.087436 4.726614 6.585173 4.608892 40 H 4.756109 6.231445 7.015013 6.959300 8.879588 41 H 4.731660 6.234460 6.894593 7.206324 8.696614 42 H 4.755439 6.239082 7.349411 7.704962 9.120885 11 12 13 14 15 11 C 0.000000 12 Si 4.124533 0.000000 13 C 5.226812 1.881497 0.000000 14 C 5.671463 1.898200 3.001202 0.000000 15 C 3.785369 1.883933 3.122080 3.075134 0.000000 16 C 6.220834 6.946009 8.637551 6.761599 7.330027 17 H 4.290888 2.789867 4.640822 2.594168 3.079021 18 H 5.542011 5.179289 7.001467 4.716969 5.343111 19 H 5.125702 6.342989 7.708779 6.659771 7.076604 20 H 3.724283 4.649205 5.674377 5.435269 5.639955 21 H 3.986000 2.497756 3.127606 3.425523 4.059258 22 H 3.474764 5.520391 5.687725 7.122149 6.123424 23 H 3.145653 5.422398 6.078893 6.752546 6.086530 24 H 4.010914 4.882500 5.072110 6.180981 5.967597 25 H 3.201103 4.636665 4.484527 6.520988 4.658385 26 H 4.026411 3.803126 3.149492 5.563445 4.434238 27 H 3.335346 3.296906 3.103036 5.174823 3.163040 28 H 1.088435 5.016346 5.896942 6.664571 4.549750 29 H 1.086380 3.823709 5.063564 5.309214 3.035561 30 H 1.087066 4.636701 5.936313 5.943941 4.416260 31 H 6.059401 2.455225 1.088718 3.099012 3.339924 32 H 4.994607 2.537954 1.081611 3.991432 3.373944 33 H 5.775162 2.486627 1.089017 3.217759 4.061065 34 H 6.502595 2.470546 2.943717 1.088002 3.502872 35 H 6.024564 2.519241 3.450261 1.088257 3.990322 36 H 5.820729 2.547751 3.932580 1.086762 3.137662 37 H 3.630320 2.514080 4.075985 3.341211 1.088293 38 H 3.320987 2.517793 3.360940 4.041541 1.085489 39 H 4.832465 2.464040 3.322176 3.205277 1.088519 40 H 6.676434 7.566575 9.155519 7.440331 8.100467 41 H 6.141300 7.331102 9.087180 7.282471 7.453948 42 H 6.975846 7.171841 8.877815 6.699324 7.590059 16 17 18 19 20 16 C 0.000000 17 H 4.544534 0.000000 18 H 2.592184 2.424246 0.000000 19 H 2.614124 4.847123 4.115802 0.000000 20 H 4.561327 4.272553 4.844341 2.432238 0.000000 21 H 6.161029 3.581288 5.299629 4.752306 2.647739 22 H 7.887273 6.562675 7.853618 5.740664 3.639761 23 H 6.266595 5.717215 6.569016 4.036618 2.194485 24 H 7.124553 5.848042 7.105608 4.897735 2.573942 25 H 9.027666 6.375611 8.220513 7.447041 5.298706 26 H 9.024560 6.022284 8.071329 7.408330 5.054266 27 H 8.804043 5.392635 7.527028 7.605259 5.503496 28 H 7.057650 5.365144 6.544939 5.842591 4.455565 29 H 6.384262 3.911397 5.308211 5.701514 4.457517 30 H 5.308941 4.172436 4.955180 4.254673 3.285514 31 H 9.321750 5.083836 7.474093 8.604066 6.674405 32 H 9.157259 5.296725 7.646470 8.040356 5.860839 33 H 8.704136 5.014083 7.245412 7.619450 5.543954 34 H 7.811943 3.621328 5.704876 7.719184 6.404710 35 H 6.413220 2.843903 4.628822 6.206211 5.066753 36 H 6.354884 2.142585 4.065896 6.661539 5.778400 37 H 6.587698 2.521617 4.535550 6.627036 5.532083 38 H 7.839578 3.905785 6.062093 7.362189 5.777309 39 H 8.132336 3.716726 5.953872 8.052180 6.654827 40 H 1.077900 5.366534 3.598835 2.260197 4.548122 41 H 1.079601 4.866940 2.860535 3.171445 5.071015 42 H 1.078713 4.626978 2.421944 3.489706 5.288985 21 22 23 24 25 21 H 0.000000 22 H 4.017980 0.000000 23 H 3.639458 1.741932 0.000000 24 H 2.792506 1.746519 1.764546 0.000000 25 H 4.472284 2.760382 3.995910 3.770019 0.000000 26 H 3.499368 3.131043 4.261147 3.327295 1.748722 27 H 4.000562 4.030688 4.862955 4.456463 1.747263 28 H 4.837173 3.351099 3.346955 4.336324 2.938699 29 H 4.333090 4.446498 4.186850 4.892367 3.607894 30 H 4.202055 3.818487 2.981013 4.174048 4.167799 31 H 4.119619 6.736368 7.144296 6.160193 5.305232 32 H 3.490608 5.187695 5.862702 4.853671 3.657503 33 H 2.908274 5.723308 6.077785 4.838477 4.958509 34 H 4.180451 7.816802 7.617828 6.894043 6.979555 35 H 3.160936 7.112433 6.611251 5.945603 6.906971 36 H 4.149322 7.713097 7.191446 6.853092 7.097433 37 H 4.394543 6.425644 6.129939 6.279287 5.225599 38 H 4.339955 5.635407 5.819854 5.774615 3.842501 39 H 4.885051 7.097609 7.145225 6.922911 5.420778 40 H 6.449006 7.915957 6.222015 7.096088 9.360169 41 H 6.734167 8.111762 6.509537 7.565593 9.136950 42 H 6.570128 8.717518 7.142127 7.843686 9.730202 26 27 28 29 30 26 H 0.000000 27 H 1.758452 0.000000 28 H 4.183983 3.505260 0.000000 29 H 4.369718 3.270275 1.749915 0.000000 30 H 4.899103 4.369764 1.748756 1.757577 0.000000 31 H 4.043372 3.772069 6.722187 5.747780 6.789343 32 H 2.315103 2.325402 5.489121 4.896587 5.835084 33 H 3.401645 3.846924 6.466413 5.769324 6.389102 34 H 5.892587 5.505458 7.440159 6.088853 6.879608 35 H 5.836940 5.740249 7.045342 5.830547 6.174538 36 H 6.342435 5.739228 6.843889 5.330234 5.985969 37 H 5.207552 3.937866 4.465772 2.761943 4.047864 38 H 3.911053 2.380062 3.880853 2.562524 4.145896 39 H 5.096866 3.783090 5.533527 4.022983 5.478758 40 H 9.339771 9.295015 7.450221 6.991111 5.724716 41 H 9.326677 8.954495 6.894333 6.243613 5.174122 42 H 9.604780 9.349258 7.875816 7.031629 6.135784 31 32 33 34 35 31 H 0.000000 32 H 1.746729 0.000000 33 H 1.748659 1.755050 0.000000 34 H 2.673219 3.984854 3.146271 0.000000 35 H 3.701190 4.458825 3.327969 1.748267 0.000000 36 H 3.956309 4.854793 4.270831 1.741387 1.758899 37 H 4.330826 4.386430 4.922442 3.950969 4.191953 38 H 3.675963 3.256409 4.354231 4.434650 4.892410 39 H 3.174884 3.642492 4.314614 3.318657 4.251280 40 H 9.906800 9.642444 9.125099 8.492045 6.984874 41 H 9.760016 9.539846 9.263942 8.337645 7.072085 42 H 9.471699 9.500982 8.921739 7.695986 6.309880 36 37 38 39 40 36 H 0.000000 37 H 3.078186 0.000000 38 H 4.201554 1.751948 0.000000 39 H 3.193276 1.749796 1.748764 0.000000 40 H 7.143447 7.429189 8.559818 8.951486 0.000000 41 H 6.798474 6.616671 7.887110 8.259102 1.767505 42 H 6.197679 6.832991 8.220190 8.289222 1.759952 41 42 41 H 0.000000 42 H 1.773610 0.000000 Interatomic angles: C1-C2-N3=121.615 C2-N3-C4=119.3433 N3-C4-C5=121.3268 C2-C1-C6=120.9996 C1-C6-C7=124.075 C6-C7-Si8=106.635 C7-Si8-C9=109.7336 C7-Si8-C10=113.6519 C9-Si8-C10=106.2767 C7-Si8-C11=108.618 C9-Si8-C11=109.3152 C10-Si8-C11=109.1695 C6-C7-Si12=117.7069 Si8-C7-Si12=111.7953 C7-Si12-C13=108.5516 C7-Si12-C14=110.6359 C13-Si12-C14=105.1271 C7-Si12-C15=111.5331 C13-Si12-C15=112.0216 C14-Si12-C15=108.7931 C2-N3-C16=119.886 C4-N3-C16=120.7687 C2-C1-H17=117.9338 C6-C1-H17=121.0592 C1-C2-H18=121.6414 N3-C2-H18=116.7384 N3-C4-H19=116.8383 C5-C4-H19=121.8309 C4-C5-H20=118.3211 C6-C7-H21=107.0915 Si8-C7-H21=104.9797 Si12-C7-H21=107.8244 Si8-C9-H22=108.6876 Si8-C9-H23=113.4221 H22-C9-H23=106.4436 Si8-C9-H24=112.7278 H22-C9-H24=106.7175 H23-C9-H24=108.4449 Si8-C10-H25=107.2427 Si8-C10-H26=112.2768 H25-C10-H26=106.9866 Si8-C10-H27=114.6457 H25-C10-H27=107.0381 H26-C10-H27=108.2519 Si8-C11-H28=109.2012 Si8-C11-H29=112.6275 H28-C11-H29=107.1484 Si8-C11-H30=112.6435 H28-C11-H30=106.9969 H29-C11-H30=107.9303 Si12-C13-H31=108.542 Si12-C13-H32=115.1741 H31-C13-H32=107.1857 Si12-C13-H33=110.8315 H31-C13-H33=106.8296 H32-C13-H33=107.9075 Si12-C14-H34=108.5887 Si12-C14-H35=112.1712 H34-C14-H35=106.8997 Si12-C14-H36=114.4372 H34-C14-H36=106.3986 H35-C14-H36=107.9348 Si12-C15-H37=112.7695 Si12-C15-H38=113.2088 H37-C15-H38=107.4031 Si12-C15-H39=109.0315 H37-C15-H39=106.9956 H38-C15-H39=107.1039 N3-C16-H40=108.8208 N3-C16-H41=109.1184 H40-C16-H41=110.017 N3-C16-H42=108.9433 H40-C16-H42=109.3871 H41-C16-H42=110.5222 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.505730 -1.149389 0.297417 2 6 0 -2.859351 -1.174844 0.468359 3 7 0 -3.646144 -0.189630 0.005401 4 6 0 -3.090750 0.841933 -0.655884 5 6 0 -1.744384 0.916545 -0.849635 6 6 0 -0.878980 -0.071495 -0.343954 7 6 0 0.605099 -0.011722 -0.650988 8 14 0 1.272527 1.678204 0.115442 9 6 0 0.785230 3.124136 -1.004217 10 6 0 3.144053 1.745283 0.278092 11 6 0 0.494935 1.916443 1.814858 12 14 0 1.695735 -1.521800 -0.121206 13 6 0 3.340440 -1.420226 -1.029314 14 6 0 0.910171 -3.150085 -0.699773 15 6 0 1.923652 -1.588308 1.747707 16 6 0 -5.122066 -0.243055 0.238583 17 1 0 -0.939620 -1.965015 0.679934 18 1 0 -3.346883 -1.986509 0.965572 19 1 0 -3.756372 1.589846 -1.029881 20 1 0 -1.358640 1.737613 -1.410443 21 1 0 0.704656 0.109749 -1.731982 22 1 0 1.473442 3.948590 -0.828414 23 1 0 -0.211633 3.507794 -0.804969 24 1 0 0.854599 2.878593 -2.062298 25 1 0 3.395597 2.709692 0.717601 26 1 0 3.643191 1.695770 -0.685498 27 1 0 3.569499 0.982963 0.920314 28 1 0 0.904642 2.814605 2.273265 29 1 0 0.701901 1.089890 2.488799 30 1 0 -0.583150 2.047475 1.767166 31 1 0 3.897189 -2.336627 -0.840780 32 1 0 3.976071 -0.594651 -0.739001 33 1 0 3.185545 -1.361179 -2.105641 34 1 0 1.704534 -3.864412 -0.905867 35 1 0 0.346392 -3.028916 -1.622689 36 1 0 0.257737 -3.619370 0.031769 37 1 0 0.979414 -1.650525 2.285225 38 1 0 2.466704 -0.735609 2.143037 39 1 0 2.495015 -2.478619 2.004151 40 1 0 -5.607400 0.430012 -0.449385 41 1 0 -5.330393 0.054173 1.255339 42 1 0 -5.468617 -1.248866 0.060066 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5703861 0.3079206 0.2348700 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1427.9126476440 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.66430314 A.U. after 10 cycles Convg = 0.8431D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000738987 -0.011674448 -0.000770438 2 6 0.000019990 0.000011300 0.000026586 3 7 -0.000112316 -0.000012398 -0.000031858 4 6 0.000004789 -0.000026554 -0.000020806 5 6 -0.000014227 0.000072349 0.000027323 6 6 0.001470451 0.022305675 0.001455402 7 6 -0.001100426 -0.018800431 -0.001105781 8 14 -0.000039448 0.000054610 -0.000041433 9 6 0.000000595 -0.000042363 0.000008310 10 6 0.000022641 -0.000018676 -0.000013377 11 6 0.000035442 -0.000020035 0.000008174 12 14 0.000605096 0.007929813 0.000591645 13 6 -0.000092727 0.000020041 -0.000025064 14 6 0.000025090 0.000060885 -0.000075423 15 6 0.000012546 0.000016470 0.000072539 16 6 0.000135262 0.000011245 0.000012432 17 1 -0.000015504 -0.000020822 -0.000002239 18 1 0.000008273 -0.000011213 -0.000006277 19 1 -0.000000539 0.000006421 0.000003774 20 1 -0.000027465 0.000041255 0.000008772 21 1 -0.000080939 0.000042603 0.000000663 22 1 -0.000003450 -0.000006486 0.000017776 23 1 0.000004750 0.000019100 -0.000011266 24 1 0.000007663 -0.000014806 -0.000032220 25 1 -0.000003181 0.000009391 -0.000012843 26 1 -0.000001006 -0.000032245 -0.000000944 27 1 -0.000037401 0.000016384 -0.000012685 28 1 -0.000002557 -0.000010166 0.000006592 29 1 -0.000018871 0.000027136 -0.000008066 30 1 -0.000010199 0.000008571 -0.000025258 31 1 0.000006166 0.000040728 -0.000037214 32 1 0.000036160 0.000020955 0.000046353 33 1 -0.000026706 -0.000032267 -0.000001392 34 1 -0.000023582 0.000029584 -0.000024019 35 1 -0.000027501 -0.000029511 -0.000010183 36 1 0.000011260 -0.000004214 -0.000002704 37 1 -0.000021059 0.000016347 0.000015213 38 1 0.000054190 -0.000021828 -0.000052182 39 1 0.000011093 -0.000009302 -0.000000273 40 1 -0.000014009 0.000016290 0.000011240 41 1 -0.000037254 0.000046850 -0.000035159 42 1 -0.000022104 -0.000036242 0.000046309 ------------------------------------------------------------------- Cartesian Forces: Max 0.022305675 RMS 0.002898918 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000042( 1) 3 N 2 -0.000063( 2) 1 -0.000107( 42) 4 C 3 -0.000041( 3) 2 -0.000109( 43) 1 0.000535( 82) 0 5 C 4 -0.000038( 4) 3 -0.000107( 44) 2 0.000246( 83) 0 6 C 1 0.000055( 5) 2 0.000039( 45) 3 0.000632( 84) 0 7 C 6 0.000062( 6) 1 -0.000126( 46) 2 0.000360( 85) 0 8 Si 7 0.000019( 7) 6 0.000324( 47) 1 0.000498( 86) 0 9 C 8 -0.000001( 8) 7 0.000188( 48) 6 -0.000069( 87) 0 10 C 8 0.000045( 9) 7 -0.000010( 49) 6 -0.000066( 88) 0 11 C 8 -0.000015( 10) 7 -0.000045( 50) 6 0.000058( 89) 0 12 Si 7 -0.000046( 11) 6 0.000217( 51) 1 0.025852( 90) 0 13 C 12 0.000015( 12) 7 0.000131( 52) 6 -0.000165( 91) 0 14 C 12 0.000006( 13) 7 0.000259( 53) 6 0.000297( 92) 0 15 C 12 -0.000031( 14) 7 -0.000239( 54) 6 -0.000029( 93) 0 16 C 3 0.000032( 15) 2 0.000163( 55) 1 0.000020( 94) 0 17 H 1 0.000015( 16) 2 -0.000010( 56) 3 -0.000037( 95) 0 18 H 2 -0.000010( 17) 1 -0.000002( 57) 6 0.000019( 96) 0 19 H 4 0.000002( 18) 3 -0.000007( 58) 2 -0.000011( 97) 0 20 H 5 -0.000027( 19) 4 0.000006( 59) 3 -0.000076( 98) 0 21 H 7 -0.000012( 20) 6 0.000002( 60) 1 -0.000179( 99) 0 22 H 9 -0.000009( 21) 8 0.000003( 61) 7 -0.000033( 100) 0 23 H 9 -0.000014( 22) 8 0.000025( 62) 7 -0.000025( 101) 0 24 H 9 -0.000006( 23) 8 0.000004( 63) 7 -0.000068( 102) 0 25 H 10 -0.000007( 24) 8 0.000028( 64) 7 -0.000011( 103) 0 26 H 10 -0.000024( 25) 8 0.000036( 65) 7 0.000024( 104) 0 27 H 10 0.000035( 26) 8 -0.000005( 66) 7 0.000045( 105) 0 28 H 11 0.000005( 27) 8 0.000023( 67) 7 0.000002( 106) 0 29 H 11 0.000014( 28) 8 -0.000058( 68) 7 -0.000025( 107) 0 30 H 11 -0.000026( 29) 8 -0.000016( 69) 7 0.000017( 108) 0 31 H 13 0.000021( 30) 12 0.000090( 70) 7 0.000052( 109) 0 32 H 13 -0.000022( 31) 12 -0.000044( 71) 7 -0.000100( 110) 0 33 H 13 -0.000042( 32) 12 0.000001( 72) 7 -0.000010( 111) 0 34 H 14 0.000043( 33) 12 0.000026( 73) 7 -0.000012( 112) 0 35 H 14 -0.000041( 34) 12 0.000013( 74) 7 -0.000010( 113) 0 36 H 14 -0.000008( 35) 12 -0.000016( 75) 7 0.000010( 114) 0 37 H 15 0.000014( 36) 12 -0.000018( 76) 7 0.000049( 115) 0 38 H 15 0.000066( 37) 12 -0.000080( 77) 7 -0.000029( 116) 0 39 H 15 -0.000011( 38) 12 0.000012( 78) 7 0.000015( 117) 0 40 H 16 -0.000004( 39) 3 0.000027( 79) 2 0.000039( 118) 0 41 H 16 -0.000047( 40) 3 -0.000042( 80) 2 -0.000090( 119) 0 42 H 16 0.000007( 41) 3 0.000097( 81) 2 0.000077( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.025852268 RMS 0.002363193 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 32 out of a maximum of 130 on scan point 20 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 28 29 31 32 Maximum step size ( 0.141) exceeded in linear search. -- Step size scaled by 0.500 Quartic linear search produced a step of 1.00000. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57874 0.00004 0.00039 0.00000 0.00039 2.57913 r2 2.53816 -0.00006 -0.00048 0.00000 -0.00048 2.53768 r3 2.54228 -0.00004 0.00056 0.00000 0.00056 2.54285 r4 2.57434 -0.00004 -0.00040 0.00000 -0.00040 2.57393 r5 2.64968 0.00005 -0.00053 0.00000 -0.00053 2.64915 r6 2.86612 0.00006 0.00009 0.00000 0.00009 2.86621 r7 3.72651 0.00002 0.00015 0.00000 0.00015 3.72666 r8 3.57643 0.00000 0.00006 0.00000 0.00006 3.57649 r9 3.55226 0.00005 -0.00003 0.00000 -0.00003 3.55224 r10 3.56023 -0.00002 0.00006 0.00000 0.00006 3.56029 r11 3.65968 -0.00005 -0.00023 0.00000 -0.00023 3.65945 r12 3.55551 0.00001 -0.00020 0.00000 -0.00020 3.55532 r13 3.58708 0.00001 -0.00007 0.00000 -0.00007 3.58701 r14 3.56012 -0.00003 0.00006 0.00000 0.00006 3.56018 r15 2.82549 0.00003 -0.00007 0.00000 -0.00007 2.82542 r16 2.01062 0.00001 -0.00008 0.00000 -0.00008 2.01054 r17 2.02095 -0.00001 -0.00012 0.00000 -0.00012 2.02083 r18 2.01971 0.00000 0.00009 0.00000 0.00009 2.01980 r19 2.01542 -0.00003 0.00008 0.00000 0.00008 2.01551 r20 2.06423 -0.00001 0.00002 0.00000 0.00002 2.06425 r21 2.05648 -0.00001 0.00001 0.00000 0.00001 2.05648 r22 2.05332 -0.00001 0.00002 0.00000 0.00002 2.05334 r23 2.05680 -0.00001 -0.00001 0.00000 -0.00001 2.05679 r24 2.05844 -0.00001 0.00002 0.00000 0.00002 2.05846 r25 2.05285 -0.00002 0.00000 0.00000 0.00000 2.05286 r26 2.04805 0.00004 -0.00002 0.00000 -0.00002 2.04803 r27 2.05684 0.00000 -0.00001 0.00000 -0.00001 2.05683 r28 2.05296 0.00001 0.00003 0.00000 0.00003 2.05299 r29 2.05426 -0.00003 0.00000 0.00000 0.00000 2.05426 r30 2.05738 0.00002 0.00005 0.00000 0.00005 2.05743 r31 2.04395 -0.00002 -0.00006 0.00000 -0.00006 2.04388 r32 2.05794 -0.00004 0.00003 0.00000 0.00003 2.05798 r33 2.05603 0.00004 0.00000 0.00000 0.00000 2.05602 r34 2.05651 -0.00004 0.00006 0.00000 0.00006 2.05657 r35 2.05368 -0.00001 -0.00007 0.00000 -0.00007 2.05362 r36 2.05658 0.00001 0.00001 0.00000 0.00001 2.05658 r37 2.05128 0.00007 -0.00003 0.00000 -0.00003 2.05125 r38 2.05700 -0.00001 -0.00001 0.00000 -0.00001 2.05700 r39 2.03694 0.00000 0.00017 0.00000 0.00017 2.03710 r40 2.04015 -0.00005 0.00017 0.00000 0.00017 2.04032 r41 2.03847 0.00001 -0.00031 0.00000 -0.00031 2.03817 a1 2.12258 -0.00011 0.00010 0.00000 0.00010 2.12268 a2 2.08293 -0.00011 -0.00005 0.00000 -0.00005 2.08288 a3 2.11755 -0.00011 -0.00006 0.00000 -0.00006 2.11749 a4 2.11184 0.00004 0.00003 0.00000 0.00003 2.11187 a5 2.16552 -0.00013 0.00076 0.00000 0.00076 2.16628 a6 1.86113 0.00032 0.00006 0.00000 0.00006 1.86120 a7 1.91521 0.00019 -0.00024 0.00000 -0.00024 1.91497 a8 1.98360 -0.00001 0.00018 0.00000 0.00018 1.98378 a9 1.89574 -0.00005 0.00009 0.00000 0.00009 1.89583 a10 2.05437 0.00022 -0.00082 0.00000 -0.00082 2.05355 a11 1.89458 0.00013 0.00058 0.00000 0.00058 1.89517 a12 1.93096 0.00026 -0.00007 0.00000 -0.00007 1.93089 a13 1.94662 -0.00024 -0.00075 0.00000 -0.00075 1.94587 a14 2.09240 0.00016 0.00187 0.00000 0.00187 2.09427 a15 2.05833 -0.00001 -0.00021 0.00000 -0.00021 2.05812 a16 2.12304 0.00000 -0.00044 0.00000 -0.00044 2.12260 a17 2.03921 -0.00001 -0.00025 0.00000 -0.00025 2.03896 a18 2.06509 0.00001 0.00012 0.00000 0.00012 2.06521 a19 1.86910 0.00000 -0.00003 0.00000 -0.00003 1.86907 a20 1.89696 0.00000 0.00003 0.00000 0.00003 1.89699 a21 1.97959 0.00003 0.00015 0.00000 0.00015 1.97974 a22 1.96747 0.00000 -0.00007 0.00000 -0.00007 1.96740 a23 1.87174 0.00003 -0.00014 0.00000 -0.00014 1.87159 a24 1.95960 0.00004 -0.00015 0.00000 -0.00015 1.95945 a25 2.00095 0.00000 0.00023 0.00000 0.00023 2.00118 a26 1.90592 0.00002 -0.00008 0.00000 -0.00008 1.90584 a27 1.96572 -0.00006 0.00007 0.00000 0.00007 1.96579 a28 1.96600 -0.00002 0.00003 0.00000 0.00003 1.96603 a29 1.89442 0.00009 -0.00033 0.00000 -0.00033 1.89408 a30 2.01017 -0.00004 0.00080 0.00000 0.00080 2.01097 a31 1.93438 0.00000 -0.00060 0.00000 -0.00060 1.93377 a32 1.89523 0.00003 -0.00021 0.00000 -0.00021 1.89502 a33 1.95776 0.00001 -0.00029 0.00000 -0.00029 1.95747 a34 1.99731 -0.00002 0.00055 0.00000 0.00055 1.99786 a35 1.96820 -0.00002 -0.00036 0.00000 -0.00036 1.96784 a36 1.97587 -0.00008 0.00003 0.00000 0.00003 1.97589 a37 1.90296 0.00001 0.00048 0.00000 0.00048 1.90344 a38 1.89928 0.00003 0.00013 0.00000 0.00013 1.89941 a39 1.90448 -0.00004 0.00035 0.00000 0.00035 1.90482 a40 1.90142 0.00010 -0.00047 0.00000 -0.00047 1.90095 d1 0.01254 0.00053 -0.00015 0.00000 -0.00015 0.01239 d2 -0.01578 0.00025 0.00014 0.00000 0.00014 -0.01564 d3 0.02689 0.00063 -0.00008 0.00000 -0.00008 0.02682 d4 3.21366 0.00036 -0.00049 0.00000 -0.00049 3.21318 d6 4.93456 -0.00007 -0.00303 0.00000 -0.00303 4.93153 d7 2.86063 -0.00007 -0.00281 0.00000 -0.00281 2.85783 d8 0.73616 0.00006 -0.00260 0.00000 -0.00260 0.73356 d10 2.86426 -0.00016 0.00084 0.00000 0.00084 2.86510 d11 0.85944 0.00030 0.00105 0.00000 0.00105 0.86050 d12 5.02655 -0.00003 0.00145 0.00000 0.00145 5.02800 d13 3.16324 0.00002 0.00593 0.00000 0.00593 3.16917 d14 3.15139 -0.00004 0.00045 0.00000 0.00045 3.15184 d15 3.15362 0.00002 -0.00019 0.00000 -0.00019 3.15343 d16 3.11328 -0.00001 0.00005 0.00000 0.00005 3.11333 d17 3.10422 -0.00008 -0.00014 0.00000 -0.00014 3.10409 d18 8.40458 -0.00018 0.00020 0.00000 0.00020 8.40478 d19 3.55121 -0.00003 0.00207 0.00000 0.00207 3.55328 d20 1.48865 -0.00003 0.00196 0.00000 0.00196 1.49061 d21 5.61233 -0.00007 0.00205 0.00000 0.00205 5.61438 d22 3.15165 -0.00001 0.00282 0.00000 0.00282 3.15447 d23 1.10543 0.00002 0.00304 0.00000 0.00304 1.10846 d24 5.22303 0.00005 0.00287 0.00000 0.00287 5.22590 d25 3.07991 0.00000 -0.00416 0.00000 -0.00416 3.07575 d26 1.00456 -0.00002 -0.00410 0.00000 -0.00410 1.00046 d27 5.15212 0.00002 -0.00421 0.00000 -0.00421 5.14791 d28 3.27760 0.00005 -0.01074 0.00000 -0.01074 3.26686 d29 1.18089 -0.00010 -0.01094 0.00000 -0.01094 1.16995 d30 5.32005 -0.00001 -0.01126 0.00000 -0.01126 5.30879 d31 2.59755 -0.00001 0.00227 0.00000 0.00227 2.59982 d32 0.53946 -0.00001 0.00260 0.00000 0.00260 0.54206 d33 4.66899 0.00001 0.00249 0.00000 0.00249 4.67148 d34 1.01715 0.00005 -0.00018 0.00000 -0.00018 1.01697 d35 -1.11568 -0.00003 0.00037 0.00000 0.00037 -1.11531 d36 3.08873 0.00001 -0.00004 0.00000 -0.00004 3.08870 d37 -2.82954 0.00004 0.08225 0.00000 0.08225 -2.74729 d38 1.35822 -0.00009 0.07979 0.00000 0.07979 1.43801 d39 -0.74922 0.00008 0.08058 0.00000 0.08058 -0.66864 d5 10.35880 0.00050 -0.00053 0.00000 -0.00053 10.35827 d9 6.28319 0.02585 0.00000 0.00000 0.00000 6.28319 Item Value Threshold Converged? Maximum Force 0.000632 0.002500 YES RMS Force 0.000124 0.001667 YES Maximum Displacement 0.082252 0.010000 NO RMS Displacement 0.012964 0.006667 NO Predicted change in Energy=-1.944139D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.364817( 1) 3 3 N 2 1.342883( 2) 1 121.621( 42) 4 4 C 3 1.345617( 3) 2 119.340( 43) 1 0.710( 82) 0 5 5 C 4 1.362066( 4) 3 121.323( 44) 2 -0.896( 83) 0 6 6 C 1 1.401869( 5) 2 121.001( 45) 3 1.536( 84) 0 7 7 C 6 1.516733( 6) 1 124.119( 46) 2 184.102( 85) 0 8 8 Si 7 1.972063( 7) 6 106.639( 47) 1 593.485( 86) 0 9 9 C 8 1.892599( 8) 7 109.720( 48) 6 282.556( 87) 0 10 10 C 8 1.879763( 9) 7 113.662( 49) 6 163.741( 88) 0 11 11 C 8 1.884023( 10) 7 108.623( 50) 6 42.030( 89) 0 12 12 Si 7 1.936496( 11) 6 117.660( 51) 1 360.000( 90) 0 13 13 C 12 1.881393( 12) 7 108.585( 52) 6 164.158( 91) 0 14 14 C 12 1.898165( 13) 7 110.632( 53) 6 49.303( 92) 0 15 15 C 12 1.883965( 14) 7 111.490( 54) 6 288.083( 93) 0 16 16 C 3 1.495147( 15) 2 119.993( 55) 1 181.580( 94) 0 17 17 H 1 1.063932( 16) 2 117.922( 56) 3 180.587( 95) 0 18 18 H 2 1.069377( 17) 1 121.616( 57) 6 180.678( 96) 0 19 19 H 4 1.068834( 18) 3 116.824( 58) 2 178.380( 97) 0 20 20 H 5 1.066560( 19) 4 118.328( 59) 3 177.851( 98) 0 21 21 H 7 1.092356( 20) 6 107.090( 60) 1 481.558( 99) 0 22 22 H 9 1.088245( 21) 8 108.689( 61) 7 203.588(100) 0 23 23 H 9 1.086580( 22) 8 113.431( 62) 7 85.406(101) 0 24 24 H 9 1.088409( 23) 8 112.724( 63) 7 321.680(102) 0 25 25 H 10 1.089290( 24) 8 107.234( 64) 7 180.738(103) 0 26 26 H 10 1.086324( 25) 8 112.268( 65) 7 63.510(104) 0 27 27 H 10 1.083770( 26) 8 114.659( 66) 7 299.422(105) 0 28 28 H 11 1.088429( 27) 8 109.197( 67) 7 176.227(106) 0 29 29 H 11 1.086396( 28) 8 112.631( 68) 7 57.322(107) 0 30 30 H 11 1.087066( 29) 8 112.645( 69) 7 294.954(108) 0 31 31 H 13 1.088746( 30) 12 108.523( 70) 7 187.177(109) 0 32 32 H 13 1.081577( 31) 12 115.220( 71) 7 67.033(110) 0 33 33 H 13 1.089035( 32) 12 110.797( 72) 7 304.171(111) 0 34 34 H 14 1.088001( 33) 12 108.577( 73) 7 148.959(112) 0 35 35 H 14 1.088289( 34) 12 112.155( 74) 7 31.058(113) 0 36 36 H 14 1.086727( 35) 12 114.469( 75) 7 267.656(114) 0 37 37 H 15 1.088297( 36) 12 112.749( 76) 7 58.268(115) 0 38 38 H 15 1.085475( 37) 12 113.210( 77) 7 -63.903(116) 0 39 39 H 15 1.088515( 38) 12 109.059( 78) 7 176.969(117) 0 40 40 H 16 1.077988( 39) 3 108.828( 79) 2 -157.408(118) 0 41 41 H 16 1.079693( 40) 3 109.138( 80) 2 82.392(119) 0 42 42 H 16 1.078551( 41) 3 108.917( 81) 2 -38.310(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.364817 3 7 0 1.143513 0.000000 2.068885 4 6 0 2.319925 0.014537 1.415792 5 6 0 2.374349 0.011059 0.054818 6 6 0 1.201187 -0.032218 -0.722045 7 6 0 1.287701 0.055306 -2.233777 8 14 0 2.343574 -1.499932 -2.829932 9 6 0 4.182713 -1.180892 -2.517343 10 6 0 2.177207 -1.865616 -4.666262 11 6 0 1.796552 -3.011098 -1.846728 12 14 0 -0.369946 0.221854 -3.220936 13 6 0 0.027877 0.792763 -4.968918 14 6 0 -1.451132 1.597693 -2.485316 15 6 0 -1.345830 -1.389607 -3.207994 16 6 0 1.101299 -0.035710 3.563009 17 1 0 -0.940027 0.009632 -0.498204 18 1 0 -0.910556 0.013643 1.925414 19 1 0 3.204236 0.040913 2.015546 20 1 0 3.331409 0.058291 -0.413536 21 1 0 1.907034 0.923522 -2.470140 22 1 0 4.764593 -1.803174 -3.194438 23 1 0 4.501257 -1.439807 -1.511287 24 1 0 4.470073 -0.149836 -2.714783 25 1 0 2.786698 -2.743482 -4.877036 26 1 0 2.560313 -1.057738 -5.283242 27 1 0 1.169065 -2.093199 -4.992472 28 1 0 2.325827 -3.888179 -2.214526 29 1 0 0.733789 -3.212882 -1.947092 30 1 0 2.022257 -2.925021 -0.786841 31 1 0 -0.906991 1.009040 -5.483324 32 1 0 0.568351 0.078545 -5.575210 33 1 0 0.600252 1.719103 -4.952280 34 1 0 -2.038380 2.042493 -3.285965 35 1 0 -0.856482 2.397109 -2.047484 36 1 0 -2.161232 1.259676 -1.735330 37 1 0 -1.585335 -1.728486 -2.201917 38 1 0 -0.833937 -2.203782 -3.711323 39 1 0 -2.291048 -1.236905 -3.725789 40 1 0 2.027345 0.360786 3.946790 41 1 0 0.970946 -1.056681 3.889142 42 1 0 0.282090 0.577166 3.904406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364817 0.000000 3 N 2.363875 1.342883 0.000000 4 C 2.717854 2.320530 1.345617 0.000000 5 C 2.375008 2.711781 2.360412 1.362066 0.000000 6 C 1.401869 2.408087 2.791711 2.413319 1.407728 7 C 2.578952 3.822449 4.305432 3.792955 2.533857 8 Si 3.968709 5.033693 5.261972 4.507810 3.256659 9 C 5.022610 5.827587 5.627142 4.513157 3.362580 10 C 5.476747 6.677924 7.064789 6.367631 5.084228 11 C 3.962917 4.754822 4.982489 4.480226 3.617065 12 Si 3.249694 4.605998 5.506540 5.364479 4.278570 13 C 5.031838 6.383216 7.169643 6.828151 5.599546 14 C 3.291687 4.413834 5.479558 5.652071 4.858395 15 C 3.746130 4.965165 5.997773 6.065375 5.142718 16 C 3.729499 2.458898 1.495147 2.469435 3.732324 17 H 1.063932 2.086766 3.306234 3.780304 3.360198 18 H 2.129910 1.069377 2.059119 3.270431 3.780177 19 H 3.785660 3.269900 2.061818 1.068834 2.129332 20 H 3.357484 3.776801 3.309486 2.090803 1.066560 21 H 3.254422 4.381389 4.694529 4.012132 2.725140 22 H 6.013087 6.836636 6.638239 5.525821 4.422937 23 H 4.961688 5.532299 5.115184 3.929519 3.013542 24 H 5.232021 6.053688 5.828544 4.659593 3.476872 25 H 6.251228 7.365671 7.646735 6.886525 5.663984 26 H 5.965456 7.202132 7.561739 6.788566 5.447183 27 H 5.538318 6.794359 7.365113 6.843455 5.599620 28 H 5.042968 5.774002 5.904524 5.330144 4.511800 29 H 3.827822 4.672237 5.159317 4.923520 4.134354 30 H 3.642031 4.156309 4.181281 3.685269 3.074562 31 H 5.648685 6.981249 7.890411 7.681135 6.514152 32 H 5.604655 6.963704 7.666105 7.207373 5.912986 33 H 5.276429 6.574294 7.248945 6.812868 5.579952 34 H 4.373138 5.473257 6.555199 6.724132 5.895739 35 H 3.266785 4.257170 5.166295 5.268823 4.533341 36 H 3.044516 3.983544 5.194245 5.617892 5.033406 37 H 3.217047 4.268788 5.354814 5.601518 4.878317 38 H 4.396138 5.596366 6.494442 6.415224 5.420558 39 H 4.545364 5.717788 6.848677 7.018763 6.133215 40 H 4.451679 3.302556 2.106621 2.571272 3.923030 41 H 4.145448 2.903709 2.111798 3.014085 4.220385 42 H 3.956903 2.619581 2.108153 3.265351 4.417845 6 7 8 9 10 6 C 0.000000 7 C 1.516733 0.000000 8 Si 2.811125 1.972063 0.000000 9 C 3.664976 3.160647 1.892599 0.000000 10 C 4.457669 3.224615 1.879763 3.018071 0.000000 11 C 3.239305 3.132342 1.884023 3.081095 3.067050 12 Si 2.962680 1.936496 3.237380 4.815542 3.596455 13 C 4.482542 3.100322 3.897969 5.212312 3.431938 14 C 3.577783 3.153322 4.910584 6.281861 5.469541 15 C 3.809166 3.157904 3.710365 5.575424 3.842515 16 C 4.286219 5.800496 6.675095 6.912108 8.498649 17 H 2.153289 2.824371 4.300904 5.633537 5.532306 18 H 3.386827 4.704566 5.957650 6.863410 7.517718 19 H 3.392927 4.661551 5.156898 4.795551 7.023973 20 H 2.154348 2.736792 3.040205 2.585787 4.808251 21 H 2.113646 1.092356 2.488604 3.099920 3.560230 22 H 4.684749 4.057782 2.467013 1.088245 2.977370 23 H 3.673509 3.617222 2.529434 1.086580 3.941623 24 H 3.830203 3.225049 2.521510 1.088409 3.465458 25 H 5.208526 4.131225 2.435858 3.155740 1.089290 26 H 4.868618 3.486781 2.502247 3.208979 1.086324 27 H 4.741858 3.498649 2.531405 4.005077 1.083770 28 H 4.284944 4.077885 2.466326 3.296837 3.181802 29 H 3.440323 3.327170 2.510979 4.043421 3.360428 30 H 3.007767 3.393456 2.511642 3.271727 4.024457 31 H 5.310218 4.035572 4.888927 6.284738 4.294591 32 H 4.895504 3.418066 3.630366 4.899014 2.682231 33 H 4.617699 3.260532 4.231515 5.212764 3.926678 34 H 4.623084 4.014826 5.653164 7.048616 5.911827 35 H 3.448540 3.180609 5.102893 6.198093 5.850820 36 H 3.741871 3.687018 5.395079 6.842044 6.097530 37 H 3.582185 3.381903 3.985344 5.802563 4.499836 38 H 4.218199 3.433361 3.371770 5.257250 3.176988 39 H 4.761244 4.086973 4.727733 6.585823 4.609237 40 H 4.757626 6.232158 7.034645 6.986229 8.897414 41 H 4.729226 6.231130 6.872157 7.167561 8.677809 42 H 4.756063 6.241865 7.342708 7.716508 9.111257 11 12 13 14 15 11 C 0.000000 12 Si 4.127244 0.000000 13 C 5.229305 1.881393 0.000000 14 C 5.674170 1.898165 3.000610 0.000000 15 C 3.789043 1.883965 3.122605 3.075274 0.000000 16 C 6.213016 6.946424 8.639003 6.764994 7.325841 17 H 4.293273 2.789856 4.640842 2.594567 3.076606 18 H 5.541349 5.178854 7.001392 4.717624 5.339518 19 H 5.119913 6.342575 7.709557 6.659863 7.073532 20 H 3.719001 4.648471 5.674881 5.434587 5.637550 21 H 3.985233 2.498133 3.129252 3.425203 4.059079 22 H 3.476301 5.519505 5.685433 7.120674 6.124418 23 H 3.145935 5.423342 6.078709 6.753227 6.088494 24 H 4.010991 4.880587 5.069785 6.177959 5.966994 25 H 3.199183 4.636840 4.486041 6.521145 4.657947 26 H 4.025987 3.804850 3.152203 5.565195 4.435622 27 H 3.336462 3.296417 3.103488 5.174354 3.162926 28 H 1.088429 5.017213 5.897327 6.665849 4.550924 29 H 1.086396 3.826007 5.067044 5.310857 3.039576 30 H 1.087066 4.642228 5.940474 5.950142 4.423063 31 H 6.057680 2.454889 1.088746 3.103330 3.335149 32 H 4.995592 2.538414 1.081577 3.991687 3.379833 33 H 5.783631 2.486080 1.089035 3.210737 4.061262 34 H 6.505143 2.470349 2.943395 1.088001 3.502144 35 H 6.027238 2.519016 3.448303 1.088289 3.990673 36 H 5.823743 2.548098 3.932722 1.086727 3.138841 37 H 3.634338 2.513841 4.076204 3.340927 1.088297 38 H 3.323845 2.517833 3.362075 4.041688 1.085475 39 H 4.836021 2.464444 3.323001 3.206115 1.088515 40 H 6.707288 7.559272 9.147367 7.416315 8.101427 41 H 6.115683 7.347507 9.098079 7.317505 7.473127 42 H 6.945846 7.163930 8.879582 6.698812 7.556755 16 17 18 19 20 16 C 0.000000 17 H 4.545604 0.000000 18 H 2.594554 2.423801 0.000000 19 H 2.612060 4.847147 4.115869 0.000000 20 H 4.560168 4.272553 4.844269 2.432471 0.000000 21 H 6.161836 3.581827 5.299772 4.752169 2.647091 22 H 7.887125 6.564955 7.856273 5.742761 3.640396 23 H 6.267350 5.721432 6.573518 4.038978 2.194971 24 H 7.125471 5.848746 7.106991 4.900484 2.575968 25 H 9.022580 6.375130 8.218561 7.445460 5.298062 26 H 9.023825 6.023972 8.072144 7.409047 5.055111 27 H 8.799664 5.391531 7.524676 7.603201 5.501935 28 H 7.051304 5.366981 6.545035 5.839766 4.453019 29 H 6.371082 3.909671 5.301946 5.691466 4.449719 30 H 5.302592 4.179788 4.959180 4.248201 3.279236 31 H 9.325281 5.084420 7.475308 8.606539 6.676130 32 H 9.154459 5.296786 7.645308 8.035476 5.854723 33 H 8.708649 5.013337 7.245261 7.625461 5.551371 34 H 7.815686 3.620844 5.704970 7.719932 6.404884 35 H 6.420993 2.847332 4.633330 6.208808 5.067376 36 H 6.355669 2.141129 4.064214 6.659031 5.775775 37 H 6.581631 2.517958 4.530475 6.622519 5.528585 38 H 7.833363 3.903151 6.057694 7.358161 5.774295 39 H 8.128804 3.714352 5.950270 8.049464 6.652862 40 H 1.077988 5.355986 3.582978 2.284096 4.561198 41 H 1.079693 4.902821 2.922648 3.114909 5.032691 42 H 1.078551 4.604198 2.378312 3.520553 5.311516 21 22 23 24 25 21 H 0.000000 22 H 4.015610 0.000000 23 H 3.637955 1.741947 0.000000 24 H 2.789465 1.746521 1.764483 0.000000 25 H 4.473687 2.761772 3.995941 3.773073 0.000000 26 H 3.502244 3.126921 4.259212 3.326928 1.748709 27 H 4.000920 4.030492 4.863031 4.456588 1.747264 28 H 4.836651 3.354856 3.349861 4.338578 2.934569 29 H 4.331273 4.448656 4.186591 4.891975 3.608233 30 H 4.202150 3.817784 2.979283 4.172579 4.164975 31 H 4.123752 6.731598 7.143044 6.157972 5.300221 32 H 3.485329 5.178551 5.855648 4.843308 3.656822 33 H 2.915758 5.730461 6.085802 4.845084 4.969997 34 H 4.181382 7.815240 7.618579 6.891481 6.979859 35 H 3.160240 7.110160 6.611717 5.941751 6.906866 36 H 4.147738 7.712140 7.192091 6.849836 7.097718 37 H 4.393374 6.427462 6.132447 6.278784 5.225050 38 H 4.339757 5.636595 5.821350 5.774453 3.841765 39 H 4.885487 7.098244 7.147069 6.922182 5.420207 40 H 6.442681 7.948105 6.257234 7.113663 9.384721 41 H 6.725915 8.070075 6.463320 7.528484 9.109781 42 H 6.587506 8.726536 7.155367 7.866473 9.716659 26 27 28 29 30 26 H 0.000000 27 H 1.758493 0.000000 28 H 4.181316 3.503860 0.000000 29 H 4.371583 3.273759 1.749895 0.000000 30 H 4.898354 4.371178 1.748745 1.757611 0.000000 31 H 4.041509 3.764947 6.717061 5.746454 6.790750 32 H 2.311773 2.327426 5.487970 4.901439 5.836414 33 H 3.414999 3.854713 6.474142 5.776978 6.398506 34 H 5.894788 5.504890 7.440911 6.090687 6.885535 35 H 5.837858 5.739221 7.046974 5.831899 6.180731 36 H 6.344374 5.739479 6.845710 5.331957 5.992738 37 H 5.208729 3.937883 4.467843 2.765267 4.055719 38 H 3.912196 2.380249 3.880941 2.566819 4.150979 39 H 5.098378 3.782870 5.534320 4.027144 5.485595 40 H 9.353596 9.309623 7.490301 7.013005 5.762276 41 H 9.309066 8.944086 6.863515 6.226321 5.144003 42 H 9.606044 9.331238 7.845858 6.986309 6.107478 31 32 33 34 35 31 H 0.000000 32 H 1.746682 0.000000 33 H 1.748708 1.755133 0.000000 34 H 2.678890 3.986575 3.137446 0.000000 35 H 3.705980 4.455417 3.319580 1.748277 0.000000 36 H 3.960228 4.856992 4.264463 1.741368 1.758854 37 H 4.326874 4.391222 4.922110 3.949771 4.192328 38 H 3.669816 3.263358 4.357282 4.434238 4.892553 39 H 3.169986 3.650606 4.312990 3.318393 4.252146 40 H 9.897354 9.637261 9.114552 8.465873 6.956608 41 H 9.779416 9.540690 9.274327 8.375147 7.107158 42 H 9.472587 9.497035 8.935667 7.696311 6.327206 36 37 38 39 40 36 H 0.000000 37 H 3.078714 0.000000 38 H 4.202596 1.751802 0.000000 39 H 3.195574 1.749819 1.748780 0.000000 40 H 7.116085 7.431226 8.568001 8.948161 0.000000 41 H 6.841837 6.639797 7.895601 8.286148 1.768761 42 H 6.184033 6.788997 8.184040 8.254196 1.759129 41 42 41 H 0.000000 42 H 1.773193 0.000000 Interatomic angles: C1-C2-N3=121.6208 C2-N3-C4=119.3402 N3-C4-C5=121.3231 C2-C1-C6=121.0014 C1-C6-C7=124.1187 C6-C7-Si8=106.6387 C7-Si8-C9=109.7198 C7-Si8-C10=113.6624 C9-Si8-C10=106.2689 C7-Si8-C11=108.6232 C9-Si8-C11=109.3395 C10-Si8-C11=109.1518 C6-C7-Si12=117.6598 Si8-C7-Si12=111.8416 C7-Si12-C13=108.5851 C7-Si12-C14=110.6316 C13-Si12-C14=105.103 C7-Si12-C15=111.49 C13-Si12-C15=112.0534 C14-Si12-C15=108.8005 C2-N3-C16=119.993 C4-N3-C16=120.661 C2-C1-H17=117.9219 C6-C1-H17=121.0698 C1-C2-H18=121.6162 N3-C2-H18=116.7577 N3-C4-H19=116.8238 C5-C4-H19=121.849 C4-C5-H20=118.3278 C6-C7-H21=107.0898 Si8-C7-H21=104.942 Si12-C7-H21=107.8585 Si8-C9-H22=108.6893 Si8-C9-H23=113.4305 H22-C9-H23=106.4436 Si8-C9-H24=112.7238 H22-C9-H24=106.7176 H23-C9-H24=108.4385 Si8-C10-H25=107.2345 Si8-C10-H26=112.2683 H25-C10-H26=106.9846 Si8-C10-H27=114.6592 H25-C10-H27=107.0382 H26-C10-H27=108.2563 Si8-C11-H28=109.1967 Si8-C11-H29=112.6313 H28-C11-H29=107.146 Si8-C11-H30=112.645 H28-C11-H30=106.9963 H29-C11-H30=107.9321 Si12-C13-H31=108.5231 Si12-C13-H32=115.22 H31-C13-H32=107.1819 Si12-C13-H33=110.797 H31-C13-H33=106.8307 H32-C13-H33=107.9161 Si12-C14-H34=108.5768 Si12-C14-H35=112.1549 H34-C14-H35=106.8984 Si12-C14-H36=114.4687 H34-C14-H36=106.3996 H35-C14-H36=107.9309 Si12-C15-H37=112.7488 Si12-C15-H38=113.2103 H37-C15-H38=107.3908 Si12-C15-H39=109.059 H37-C15-H39=106.9976 H38-C15-H39=107.1066 N3-C16-H40=108.8283 N3-C16-H41=109.1382 H40-C16-H41=110.1197 N3-C16-H42=108.9165 H40-C16-H42=109.3169 H41-C16-H42=110.4886 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.504768 -1.151584 0.295887 2 6 0 -2.858654 -1.177568 0.466310 3 7 0 -3.645547 -0.192646 0.003643 4 6 0 -3.090148 0.839752 -0.656940 5 6 0 -1.743937 0.914872 -0.850070 6 6 0 -0.878216 -0.073461 -0.344674 7 6 0 0.605976 -0.011799 -0.651025 8 14 0 1.270958 1.679211 0.115342 9 6 0 0.786736 3.123428 -1.007912 10 6 0 3.141963 1.747120 0.283381 11 6 0 0.488834 1.919294 1.812453 12 14 0 1.696839 -1.521345 -0.120645 13 6 0 3.343040 -1.418949 -1.025729 14 6 0 0.913380 -3.149691 -0.701777 15 6 0 1.920398 -1.588329 1.748810 16 6 0 -5.120873 -0.240545 0.241516 17 1 0 -0.938792 -1.967469 0.677928 18 1 0 -3.345679 -1.989836 0.962891 19 1 0 -3.756144 1.587515 -1.030712 20 1 0 -1.358091 1.736320 -1.410334 21 1 0 0.705843 0.110330 -1.731928 22 1 0 1.475525 3.947550 -0.832786 23 1 0 -0.210054 3.508539 -0.811048 24 1 0 0.857416 2.875642 -2.065381 25 1 0 3.391549 2.711012 0.725165 26 1 0 3.643699 1.699663 -0.678965 27 1 0 3.566276 0.984086 0.925483 28 1 0 0.900314 2.815761 2.272571 29 1 0 0.690760 1.091702 2.486674 30 1 0 -0.588620 2.054220 1.761454 31 1 0 3.904056 -2.330716 -0.827463 32 1 0 3.973977 -0.587525 -0.742070 33 1 0 3.189762 -1.370955 -2.102854 34 1 0 1.708636 -3.863880 -0.904874 35 1 0 0.353231 -3.028421 -1.626926 36 1 0 0.258086 -3.619200 0.027007 37 1 0 0.974745 -1.651448 2.283737 38 1 0 2.461388 -0.735109 2.145801 39 1 0 2.491923 -2.478088 2.006788 40 1 0 -5.612811 0.367411 -0.500403 41 1 0 -5.332368 0.136949 1.230710 42 1 0 -5.457354 -1.260889 0.146902 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5702214 0.3080115 0.2349005 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1427.9264263644 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.66430500 A.U. after 10 cycles Convg = 0.8216D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000700529 -0.011570137 -0.000843032 2 6 0.000069116 0.000047246 0.000050099 3 7 -0.000459014 -0.000231797 -0.000052643 4 6 0.000052358 0.000003186 -0.000037198 5 6 0.000017043 0.000137263 0.000103006 6 6 0.001570536 0.022161562 0.001463097 7 6 -0.001128238 -0.018747852 -0.001039494 8 14 -0.000086637 0.000058844 -0.000061830 9 6 -0.000003346 -0.000054826 0.000018253 10 6 0.000029570 -0.000020979 -0.000019279 11 6 0.000051163 -0.000022704 0.000017696 12 14 0.000622000 0.007877777 0.000608991 13 6 -0.000129490 0.000033564 -0.000033847 14 6 0.000034857 0.000077795 -0.000097831 15 6 0.000019473 0.000009865 0.000077007 16 6 0.000354025 0.000179436 0.000017894 17 1 -0.000029368 -0.000030835 -0.000019055 18 1 0.000027634 -0.000029978 -0.000034553 19 1 0.000017869 -0.000007382 0.000047368 20 1 -0.000043831 0.000041066 0.000024432 21 1 -0.000125498 0.000071450 0.000002474 22 1 -0.000002548 -0.000004491 0.000025269 23 1 -0.000001051 0.000020471 -0.000007349 24 1 0.000005903 -0.000013867 -0.000036520 25 1 -0.000001668 0.000016048 -0.000017843 26 1 -0.000005418 -0.000039172 -0.000004810 27 1 -0.000049433 0.000020530 -0.000016599 28 1 0.000000387 -0.000013711 0.000011874 29 1 -0.000026354 0.000035978 -0.000017731 30 1 -0.000022123 0.000011150 -0.000030535 31 1 0.000010635 0.000067251 -0.000049442 32 1 0.000041445 0.000014424 0.000061038 33 1 -0.000023404 -0.000053295 -0.000004568 34 1 -0.000032302 0.000041915 -0.000032852 35 1 -0.000035315 -0.000042167 -0.000016045 36 1 0.000006720 -0.000015408 -0.000008896 37 1 -0.000036059 0.000014539 0.000011074 38 1 0.000067875 -0.000031368 -0.000074338 39 1 0.000019678 -0.000000576 0.000001326 40 1 0.000052105 0.000005659 0.000045189 41 1 -0.000074958 0.000091157 -0.000066836 42 1 -0.000053806 -0.000107634 0.000037038 ------------------------------------------------------------------- Cartesian Forces: Max 0.022161562 RMS 0.002884164 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000134( 1) 3 N 2 -0.000056( 2) 1 0.000103( 42) 4 C 3 -0.000027( 3) 2 0.000368( 43) 1 0.000864( 82) 0 5 C 4 -0.000129( 4) 3 -0.000043( 44) 2 0.000388( 83) 0 6 C 1 0.000022( 5) 2 0.000247( 45) 3 0.000802( 84) 0 7 C 6 0.000070( 6) 1 -0.000297( 46) 2 0.000446( 85) 0 8 Si 7 -0.000012( 7) 6 0.000369( 47) 1 0.000740( 86) 0 9 C 8 -0.000010( 8) 7 0.000169( 48) 6 0.000001( 87) 0 10 C 8 0.000064( 9) 7 -0.000047( 49) 6 -0.000080( 88) 0 11 C 8 -0.000019( 10) 7 -0.000086( 50) 6 0.000091( 89) 0 12 Si 7 -0.000022( 11) 6 0.000509( 51) 1 0.025678( 90) 0 13 C 12 0.000022( 12) 7 0.000156( 52) 6 -0.000158( 91) 0 14 C 12 0.000000( 13) 7 0.000387( 53) 6 0.000351( 92) 0 15 C 12 -0.000030( 14) 7 -0.000211( 54) 6 -0.000145( 93) 0 16 C 3 0.000021( 15) 2 0.000709( 55) 1 -0.000204( 94) 0 17 H 1 0.000035( 16) 2 0.000007( 56) 3 -0.000055( 95) 0 18 H 2 -0.000042( 17) 1 -0.000030( 57) 6 0.000051( 96) 0 19 H 4 0.000041( 18) 3 -0.000059( 58) 2 0.000015( 97) 0 20 H 5 -0.000048( 19) 4 -0.000008( 59) 3 -0.000077( 98) 0 21 H 7 -0.000015( 20) 6 -0.000002( 60) 1 -0.000283( 99) 0 22 H 9 -0.000015( 21) 8 0.000012( 61) 7 -0.000040( 100) 0 23 H 9 -0.000012( 22) 8 0.000013( 62) 7 -0.000032( 101) 0 24 H 9 -0.000005( 23) 8 -0.000002( 63) 7 -0.000074( 102) 0 25 H 10 -0.000010( 24) 8 0.000038( 64) 7 -0.000023( 103) 0 26 H 10 -0.000028( 25) 8 0.000052( 65) 7 0.000022( 104) 0 27 H 10 0.000047( 26) 8 -0.000006( 66) 7 0.000057( 105) 0 28 H 11 0.000007( 27) 8 0.000032( 67) 7 0.000011( 106) 0 29 H 11 0.000021( 28) 8 -0.000085( 68) 7 -0.000022( 107) 0 30 H 11 -0.000033( 29) 8 -0.000012( 69) 7 0.000037( 108) 0 31 H 13 0.000028( 30) 12 0.000130( 70) 7 0.000094( 109) 0 32 H 13 -0.000023( 31) 12 -0.000076( 71) 7 -0.000113( 110) 0 33 H 13 -0.000058( 32) 12 0.000008( 72) 7 0.000015( 111) 0 34 H 14 0.000059( 33) 12 0.000038( 73) 7 -0.000019( 112) 0 35 H 14 -0.000057( 34) 12 0.000010( 74) 7 -0.000012( 113) 0 36 H 14 -0.000006( 35) 12 -0.000036( 75) 7 -0.000008( 114) 0 37 H 15 0.000014( 36) 12 0.000002( 76) 7 0.000072( 115) 0 38 H 15 0.000090( 37) 12 -0.000099( 77) 7 -0.000050( 116) 0 39 H 15 -0.000018( 38) 12 -0.000008( 78) 7 0.000015( 117) 0 40 H 16 0.000063( 39) 3 0.000050( 79) 2 -0.000029( 118) 0 41 H 16 -0.000097( 40) 3 -0.000075( 80) 2 -0.000168( 119) 0 42 H 16 -0.000009( 41) 3 0.000095( 81) 2 0.000225( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.025677949 RMS 0.002351778 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 33 out of a maximum of 130 on scan point 20 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 32 33 Eigenvalues --- 0.00004 0.00199 0.00253 0.00321 0.00546 Eigenvalues --- 0.00799 0.01687 0.03632 0.04120 0.04215 Eigenvalues --- 0.05485 0.06651 0.07841 0.07995 0.08105 Eigenvalues --- 0.08219 0.08321 0.08396 0.08510 0.08954 Eigenvalues --- 0.09150 0.09291 0.09584 0.09739 0.10035 Eigenvalues --- 0.10700 0.11807 0.13116 0.13844 0.16196 Eigenvalues --- 0.17258 0.17803 0.18321 0.18518 0.18756 Eigenvalues --- 0.18958 0.19594 0.19904 0.20048 0.20198 Eigenvalues --- 0.20674 0.21796 0.22054 0.22764 0.23272 Eigenvalues --- 0.23633 0.24513 0.27148 0.28438 0.29526 Eigenvalues --- 0.30043 0.30193 0.30373 0.30750 0.31204 Eigenvalues --- 0.31728 0.31766 0.32014 0.32517 0.32720 Eigenvalues --- 0.33150 0.33351 0.33395 0.33730 0.33931 Eigenvalues --- 0.34158 0.34266 0.34730 0.35117 0.35187 Eigenvalues --- 0.35686 0.36403 0.36625 0.37472 0.37623 Eigenvalues --- 0.38190 0.38398 0.38414 0.38430 0.38466 Eigenvalues --- 0.38500 0.38529 0.38564 0.38625 0.38641 Eigenvalues --- 0.38694 0.38877 0.39140 0.39290 0.39414 Eigenvalues --- 0.39561 0.39999 0.40220 0.40631 0.40833 Eigenvalues --- 0.41177 0.41256 0.41308 0.41387 0.41611 Eigenvalues --- 0.43371 0.44761 0.46814 0.47275 0.49134 Eigenvalues --- 0.51386 0.51789 0.54091 0.56301 0.58337 Eigenvalues --- 0.61628 0.68762 0.74537 0.79340 0.83968 Eigenvalues --- 1.16577 2.15776 3.50441 24.157771000.00000 RFO step: Lambda=-1.63765613D-05. Quartic linear search produced a step of 0.30884. Maximum step size ( 0.141) exceeded in Quadratic search. -- Step size scaled by 0.410 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57913 0.00013 0.00012 0.00064 0.00076 2.57989 r2 2.53768 -0.00006 -0.00015 -0.00083 -0.00098 2.53670 r3 2.54285 -0.00003 0.00017 0.00085 0.00102 2.54387 r4 2.57393 -0.00013 -0.00012 -0.00063 -0.00076 2.57317 r5 2.64915 0.00002 -0.00017 -0.00072 -0.00088 2.64826 r6 2.86621 0.00007 0.00003 0.00013 0.00016 2.86637 r7 3.72666 -0.00001 0.00005 0.00031 0.00036 3.72702 r8 3.57649 -0.00001 0.00002 -0.00010 -0.00009 3.57641 r9 3.55224 0.00006 -0.00001 0.00017 0.00016 3.55240 r10 3.56029 -0.00002 0.00002 0.00002 0.00004 3.56033 r11 3.65945 -0.00002 -0.00007 0.00005 -0.00002 3.65943 r12 3.55532 0.00002 -0.00006 0.00002 -0.00004 3.55527 r13 3.58701 0.00000 -0.00002 -0.00019 -0.00021 3.58680 r14 3.56018 -0.00003 0.00002 0.00009 0.00011 3.56028 r15 2.82542 0.00002 -0.00002 -0.00008 -0.00010 2.82532 r16 2.01054 0.00003 -0.00003 -0.00004 -0.00006 2.01048 r17 2.02083 -0.00004 -0.00004 -0.00019 -0.00023 2.02060 r18 2.01980 0.00004 0.00003 0.00018 0.00021 2.02001 r19 2.01551 -0.00005 0.00003 0.00001 0.00003 2.01554 r20 2.06425 -0.00001 0.00001 -0.00003 -0.00002 2.06423 r21 2.05648 -0.00001 0.00000 0.00000 0.00000 2.05649 r22 2.05334 -0.00001 0.00001 -0.00005 -0.00005 2.05329 r23 2.05679 0.00000 0.00000 0.00001 0.00001 2.05680 r24 2.05846 -0.00001 0.00001 0.00001 0.00001 2.05847 r25 2.05286 -0.00003 0.00000 -0.00007 -0.00006 2.05279 r26 2.04803 0.00005 -0.00001 0.00002 0.00001 2.04804 r27 2.05683 0.00001 0.00000 -0.00003 -0.00003 2.05680 r28 2.05299 0.00002 0.00001 0.00009 0.00010 2.05309 r29 2.05426 -0.00003 0.00000 -0.00009 -0.00009 2.05417 r30 2.05743 0.00003 0.00002 0.00003 0.00004 2.05747 r31 2.04388 -0.00002 -0.00002 -0.00010 -0.00012 2.04376 r32 2.05798 -0.00006 0.00001 -0.00004 -0.00003 2.05795 r33 2.05602 0.00006 0.00000 0.00010 0.00010 2.05612 r34 2.05657 -0.00006 0.00002 -0.00005 -0.00003 2.05654 r35 2.05362 -0.00001 -0.00002 -0.00006 -0.00008 2.05353 r36 2.05658 0.00001 0.00000 0.00000 0.00000 2.05659 r37 2.05125 0.00009 -0.00001 0.00003 0.00002 2.05127 r38 2.05700 -0.00002 0.00000 -0.00003 -0.00003 2.05696 r39 2.03710 0.00006 0.00005 0.00029 0.00034 2.03745 r40 2.04032 -0.00010 0.00005 0.00007 0.00012 2.04045 r41 2.03817 -0.00001 -0.00009 -0.00036 -0.00046 2.03771 a1 2.12268 0.00010 0.00003 -0.00002 0.00001 2.12270 a2 2.08288 0.00037 -0.00002 0.00001 0.00000 2.08288 a3 2.11749 -0.00004 -0.00002 0.00000 -0.00002 2.11746 a4 2.11187 0.00025 0.00001 0.00008 0.00009 2.11197 a5 2.16628 -0.00030 0.00024 0.00029 0.00053 2.16681 a6 1.86120 0.00037 0.00002 0.00023 0.00025 1.86144 a7 1.91497 0.00017 -0.00007 0.00013 0.00005 1.91502 a8 1.98378 -0.00005 0.00006 0.00047 0.00052 1.98431 a9 1.89583 -0.00009 0.00003 0.00004 0.00006 1.89590 a10 2.05355 0.00051 -0.00025 -0.00017 -0.00042 2.05313 a11 1.89517 0.00016 0.00018 0.00079 0.00097 1.89614 a12 1.93089 0.00039 -0.00002 0.00056 0.00054 1.93143 a13 1.94587 -0.00021 -0.00023 -0.00065 -0.00088 1.94499 a14 2.09427 0.00071 0.00058 0.00322 0.00379 2.09807 a15 2.05812 0.00001 -0.00006 -0.00023 -0.00029 2.05784 a16 2.12260 -0.00003 -0.00014 -0.00047 -0.00060 2.12200 a17 2.03896 -0.00006 -0.00008 -0.00053 -0.00061 2.03835 a18 2.06521 -0.00001 0.00004 0.00020 0.00024 2.06545 a19 1.86907 0.00000 -0.00001 0.00010 0.00009 1.86916 a20 1.89699 0.00001 0.00001 -0.00021 -0.00020 1.89678 a21 1.97974 0.00001 0.00005 0.00087 0.00092 1.98065 a22 1.96740 0.00000 -0.00002 -0.00043 -0.00045 1.96695 a23 1.87159 0.00004 -0.00004 -0.00026 -0.00030 1.87129 a24 1.95945 0.00005 -0.00005 0.00012 0.00008 1.95953 a25 2.00118 -0.00001 0.00007 0.00024 0.00031 2.00149 a26 1.90584 0.00003 -0.00002 0.00014 0.00012 1.90596 a27 1.96579 -0.00009 0.00002 -0.00049 -0.00047 1.96532 a28 1.96603 -0.00001 0.00001 0.00021 0.00022 1.96624 a29 1.89408 0.00013 -0.00010 0.00018 0.00008 1.89416 a30 2.01097 -0.00008 0.00025 0.00037 0.00062 2.01159 a31 1.93377 0.00001 -0.00019 -0.00050 -0.00068 1.93309 a32 1.89502 0.00004 -0.00006 -0.00017 -0.00024 1.89479 a33 1.95747 0.00001 -0.00009 -0.00054 -0.00063 1.95684 a34 1.99786 -0.00004 0.00017 0.00078 0.00094 1.99880 a35 1.96784 0.00000 -0.00011 -0.00006 -0.00017 1.96767 a36 1.97589 -0.00010 0.00001 -0.00003 -0.00003 1.97587 a37 1.90344 -0.00001 0.00015 0.00018 0.00033 1.90377 a38 1.89941 0.00005 0.00004 0.00059 0.00063 1.90004 a39 1.90482 -0.00008 0.00011 -0.00005 0.00006 1.90488 a40 1.90095 0.00009 -0.00014 -0.00052 -0.00066 1.90029 d1 0.01239 0.00086 -0.00005 -0.00042 -0.00046 0.01193 d2 -0.01564 0.00039 0.00004 0.00040 0.00045 -0.01519 d3 0.02682 0.00080 -0.00002 0.00037 0.00034 0.02716 d4 3.21318 0.00045 -0.00015 0.00062 0.00047 3.21365 d6 4.93153 0.00000 -0.00094 -0.00398 -0.00491 4.92662 d7 2.85783 -0.00008 -0.00087 -0.00382 -0.00469 2.85314 d8 0.73356 0.00009 -0.00080 -0.00315 -0.00395 0.72961 d10 2.86510 -0.00016 0.00026 0.00109 0.00135 2.86645 d11 0.86050 0.00035 0.00033 0.00216 0.00249 0.86299 d12 5.02800 -0.00014 0.00045 0.00182 0.00227 5.03027 d13 3.16917 -0.00020 0.00183 0.00351 0.00535 3.17452 d14 3.15184 -0.00006 0.00014 0.00035 0.00049 3.15233 d15 3.15343 0.00005 -0.00006 0.00011 0.00005 3.15347 d16 3.11333 0.00002 0.00001 0.00020 0.00022 3.11354 d17 3.10409 -0.00008 -0.00004 -0.00031 -0.00035 3.10373 d18 8.40478 -0.00028 0.00006 0.00065 0.00071 8.40549 d19 3.55328 -0.00004 0.00064 -0.00270 -0.00206 3.55123 d20 1.49061 -0.00003 0.00061 -0.00293 -0.00233 1.48828 d21 5.61438 -0.00007 0.00063 -0.00309 -0.00246 5.61192 d22 3.15447 -0.00002 0.00087 0.00254 0.00341 3.15788 d23 1.10846 0.00002 0.00094 0.00281 0.00375 1.11222 d24 5.22590 0.00006 0.00088 0.00254 0.00343 5.22932 d25 3.07575 0.00001 -0.00129 -0.00406 -0.00534 3.07040 d26 1.00046 -0.00002 -0.00127 -0.00390 -0.00516 0.99530 d27 5.14791 0.00004 -0.00130 -0.00371 -0.00501 5.14290 d28 3.26686 0.00009 -0.00332 -0.00326 -0.00658 3.26028 d29 1.16995 -0.00011 -0.00338 -0.00387 -0.00725 1.16271 d30 5.30879 0.00002 -0.00348 -0.00362 -0.00710 5.30169 d31 2.59982 -0.00002 0.00070 0.00734 0.00804 2.60786 d32 0.54206 -0.00001 0.00080 0.00773 0.00853 0.55059 d33 4.67148 -0.00001 0.00077 0.00773 0.00850 4.67998 d34 1.01697 0.00007 -0.00005 0.00076 0.00071 1.01768 d35 -1.11531 -0.00005 0.00011 0.00080 0.00092 -1.11440 d36 3.08870 0.00001 -0.00001 0.00074 0.00073 3.08943 d37 -2.74729 -0.00003 0.02540 0.08231 0.10771 -2.63957 d38 1.43801 -0.00017 0.02464 0.07955 0.10419 1.54221 d39 -0.66864 0.00023 0.02489 0.08170 0.10659 -0.56205 d5 10.35827 0.00074 -0.00016 0.00118 0.00102 10.35928 d9 6.28319 0.02568 0.00000 0.00000 0.00000 6.28319 Item Value Threshold Converged? Maximum Force 0.000864 0.002500 YES RMS Force 0.000191 0.001667 YES Maximum Displacement 0.107712 0.010000 NO RMS Displacement 0.016942 0.006667 NO Predicted change in Energy=-5.667758D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.365219( 1) 3 3 N 2 1.342366( 2) 1 121.622( 42) 4 4 C 3 1.346157( 3) 2 119.340( 43) 1 0.684( 82) 0 5 5 C 4 1.361665( 4) 3 121.322( 44) 2 -0.870( 83) 0 6 6 C 1 1.401401( 5) 2 121.007( 45) 3 1.556( 84) 0 7 7 C 6 1.516816( 6) 1 124.149( 46) 2 184.129( 85) 0 8 8 Si 7 1.972254( 7) 6 106.653( 47) 1 593.543( 86) 0 9 9 C 8 1.892553( 8) 7 109.723( 48) 6 282.275( 87) 0 10 10 C 8 1.879849( 9) 7 113.692( 49) 6 163.473( 88) 0 11 11 C 8 1.884045( 10) 7 108.627( 50) 6 41.804( 89) 0 12 12 Si 7 1.936487( 11) 6 117.636( 51) 1 360.000( 90) 0 13 13 C 12 1.881370( 12) 7 108.641( 52) 6 164.236( 91) 0 14 14 C 12 1.898054( 13) 7 110.663( 53) 6 49.445( 92) 0 15 15 C 12 1.884021( 14) 7 111.439( 54) 6 288.213( 93) 0 16 16 C 3 1.495095( 15) 2 120.210( 55) 1 181.887( 94) 0 17 17 H 1 1.063899( 16) 2 117.905( 56) 3 180.615( 95) 0 18 18 H 2 1.069257( 17) 1 121.582( 57) 6 180.681( 96) 0 19 19 H 4 1.068944( 18) 3 116.789( 58) 2 178.393( 97) 0 20 20 H 5 1.066578( 19) 4 118.342( 59) 3 177.831( 98) 0 21 21 H 7 1.092343( 20) 6 107.095( 60) 1 481.599( 99) 0 22 22 H 9 1.088247( 21) 8 108.678( 61) 7 203.470(100) 0 23 23 H 9 1.086555( 22) 8 113.483( 62) 7 85.272(101) 0 24 24 H 9 1.088412( 23) 8 112.698( 63) 7 321.539(102) 0 25 25 H 10 1.089298( 24) 8 107.217( 64) 7 180.933(103) 0 26 26 H 10 1.086290( 25) 8 112.273( 65) 7 63.725(104) 0 27 27 H 10 1.083777( 26) 8 114.677( 66) 7 299.618(105) 0 28 28 H 11 1.088412( 27) 8 109.204( 67) 7 175.921(106) 0 29 29 H 11 1.086448( 28) 8 112.604( 68) 7 57.027(107) 0 30 30 H 11 1.087017( 29) 8 112.657( 69) 7 294.667(108) 0 31 31 H 13 1.088768( 30) 12 108.528( 70) 7 186.800(109) 0 32 32 H 13 1.081513( 31) 12 115.256( 71) 7 66.618(110) 0 33 33 H 13 1.089020( 32) 12 110.758( 72) 7 303.765(111) 0 34 34 H 14 1.088052( 33) 12 108.563( 73) 7 149.419(112) 0 35 35 H 14 1.088273( 34) 12 112.119( 74) 7 31.546(113) 0 36 36 H 14 1.086682( 35) 12 114.523( 75) 7 268.143(114) 0 37 37 H 15 1.088299( 36) 12 112.739( 76) 7 58.309(115) 0 38 38 H 15 1.085488( 37) 12 113.209( 77) 7 -63.850(116) 0 39 39 H 15 1.088498( 38) 12 109.078( 78) 7 177.011(117) 0 40 40 H 16 1.078170( 39) 3 108.865( 79) 2 -151.236(118) 0 41 41 H 16 1.079759( 40) 3 109.142( 80) 2 88.362(119) 0 42 42 H 16 1.078310( 41) 3 108.879( 81) 2 -32.203(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.365219 3 7 0 1.143065 0.000000 2.069029 4 6 0 2.319958 0.014001 1.415679 5 6 0 2.374337 0.010496 0.055105 6 6 0 1.200708 -0.032620 -0.721916 7 6 0 1.287949 0.055421 -2.233660 8 14 0 2.341561 -1.501289 -2.830605 9 6 0 4.181839 -1.181966 -2.525366 10 6 0 2.169398 -1.871142 -4.665652 11 6 0 1.796803 -3.010861 -1.843662 12 14 0 -0.369569 0.223351 -3.220784 13 6 0 0.027039 0.792400 -4.969623 14 6 0 -1.448703 1.602202 -2.488086 15 6 0 -1.347114 -1.387136 -3.204271 16 6 0 1.106612 -0.042534 3.563075 17 1 0 -0.940137 0.010095 -0.497916 18 1 0 -0.910789 0.013917 1.925202 19 1 0 3.204000 0.040196 2.016032 20 1 0 3.331295 0.057611 -0.413509 21 1 0 1.908510 0.922884 -2.469509 22 1 0 4.760982 -1.807323 -3.201977 23 1 0 4.504434 -1.436500 -1.519509 24 1 0 4.468682 -0.151844 -2.728367 25 1 0 2.775451 -2.751652 -4.875345 26 1 0 2.554018 -1.066390 -5.285708 27 1 0 1.159779 -2.096131 -4.989107 28 1 0 2.320577 -3.889625 -2.215244 29 1 0 0.732647 -3.208975 -1.936890 30 1 0 2.029962 -2.925714 -0.785364 31 1 0 -0.908393 1.002777 -5.485497 32 1 0 0.572280 0.080341 -5.574069 33 1 0 0.594174 1.721954 -4.953759 34 1 0 -2.041106 2.040697 -3.288485 35 1 0 -0.852291 2.405278 -2.059482 36 1 0 -2.154001 1.269041 -1.731491 37 1 0 -1.587051 -1.723288 -2.197382 38 1 0 -0.835841 -2.203041 -3.705452 39 1 0 -2.292152 -1.235033 -3.722533 40 1 0 1.983611 0.453041 3.947432 41 1 0 1.086431 -1.072179 3.887577 42 1 0 0.225761 0.476687 3.905511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365219 0.000000 3 N 2.363785 1.342366 0.000000 4 C 2.717820 2.320548 1.346157 0.000000 5 C 2.374999 2.711823 2.360515 1.361665 0.000000 6 C 1.401401 2.408090 2.791731 2.413340 1.408200 7 C 2.578977 3.822802 4.305484 3.792681 2.533910 8 Si 3.968514 5.034055 5.262763 4.508602 3.257896 9 C 5.026161 5.832792 5.633795 4.519820 3.368658 10 C 5.475013 6.676740 7.064734 6.368596 5.086070 11 C 3.961423 4.752967 4.980141 4.477363 3.614893 12 Si 3.249602 4.606288 5.506366 5.364156 4.278524 13 C 5.032473 6.384266 7.170498 6.829016 5.600810 14 C 3.294900 4.417437 5.481935 5.653722 4.859731 15 C 3.742488 4.961764 5.994401 6.062552 5.140633 16 C 3.731206 2.461091 1.495095 2.467126 3.730387 17 H 1.063899 2.086919 3.305910 3.780222 3.360293 18 H 2.129820 1.069257 2.058931 3.270678 3.780123 19 H 3.785713 3.269678 2.062008 1.068944 2.129427 20 H 3.357356 3.776867 3.309783 2.090606 1.066578 21 H 3.254628 4.381697 4.694247 4.011240 2.724541 22 H 6.015482 6.840515 6.643737 5.531597 4.428219 23 H 4.966122 5.538512 5.122493 3.935889 3.018364 24 H 5.237954 6.062147 5.839331 4.670935 3.487170 25 H 6.248496 7.363379 7.645953 6.887183 5.665658 26 H 5.966482 7.203820 7.564399 6.791952 5.451261 27 H 5.534441 6.790899 7.362834 6.842511 5.599741 28 H 5.041981 5.773559 5.905143 5.331219 4.513127 29 H 3.819140 4.662426 5.149112 4.913944 4.126521 30 H 3.646552 4.159995 4.182577 3.683831 3.073484 31 H 5.649904 6.983054 7.892078 7.682848 6.516072 32 H 5.603945 6.963309 7.664802 7.205231 5.910997 33 H 5.278057 6.576294 7.251617 6.816536 5.584513 34 H 4.375465 5.476086 6.557923 6.727224 5.898936 35 H 3.279211 4.270871 5.177974 5.278078 4.540659 36 H 3.041093 3.979924 5.188937 5.612139 5.028091 37 H 3.211999 4.263868 5.350282 5.597954 4.875683 38 H 4.391172 5.591397 6.489537 6.410953 5.417266 39 H 4.542744 5.715286 6.846037 7.016613 6.131721 40 H 4.440966 3.287519 2.107169 2.591459 3.936842 41 H 4.176501 2.948253 2.111846 2.968443 4.185538 42 H 3.940967 2.594472 2.107450 3.286184 4.433886 6 7 8 9 10 6 C 0.000000 7 C 1.516816 0.000000 8 Si 2.811601 1.972254 0.000000 9 C 3.668865 3.160825 1.892553 0.000000 10 C 4.457755 3.225396 1.879849 3.017567 0.000000 11 C 3.237833 3.132589 1.884045 3.081878 3.066173 12 Si 2.962368 1.936487 3.236796 4.813921 3.594564 13 C 4.483433 3.101375 3.897874 5.209115 3.431698 14 C 3.579298 3.153812 4.910710 6.281400 5.467775 15 C 3.806336 3.156995 3.709311 5.574256 3.838717 16 C 4.286036 5.800397 6.673245 6.915521 8.496191 17 H 2.152955 2.824753 4.300612 5.636151 5.529763 18 H 3.386417 4.704498 5.957460 6.868227 7.515341 19 H 3.393353 4.661691 5.158475 4.803555 7.026274 20 H 2.154684 2.736461 3.041726 2.592280 4.811530 21 H 2.113777 1.092343 2.488883 3.098635 3.563381 22 H 4.687838 4.058252 2.466814 1.088247 2.977033 23 H 3.677179 3.616851 2.530057 1.086555 3.942020 24 H 3.836628 3.225640 2.521130 1.088412 3.463490 25 H 5.208063 4.131684 2.435699 3.156619 1.089298 26 H 4.871173 3.489468 2.502360 3.206656 1.086290 27 H 4.740113 3.498298 2.531715 4.004817 1.083777 28 H 4.284930 4.077996 2.466427 3.300286 3.178307 29 H 3.432852 3.324562 2.510682 4.043760 3.361576 30 H 3.010263 3.396366 2.511790 3.270907 4.023456 31 H 5.311501 4.036812 4.886819 6.280600 4.290029 32 H 4.893983 3.416305 3.627465 4.890493 2.680353 33 H 4.621136 3.264597 4.236796 5.215475 3.933786 34 H 4.625503 4.017038 5.653591 7.049323 5.909942 35 H 3.456476 3.183205 5.104565 6.199018 5.848973 36 H 3.737329 3.684029 5.393779 6.839630 6.096050 37 H 3.578680 3.380938 3.985505 5.803506 4.497235 38 H 4.214231 3.431808 3.369525 5.254741 3.172318 39 H 4.759156 4.086458 4.726280 6.583964 4.604295 40 H 4.759371 6.232811 7.063237 7.028696 8.923091 41 H 4.726645 6.227490 6.847880 7.121758 8.658458 42 H 4.756364 6.244608 7.332411 7.730321 9.096970 11 12 13 14 15 11 C 0.000000 12 Si 4.129135 0.000000 13 C 5.231491 1.881370 0.000000 14 C 5.677054 1.898054 2.998602 0.000000 15 C 3.791036 1.884021 3.123322 3.075611 0.000000 16 C 6.206459 6.947700 8.641153 6.771362 7.322957 17 H 4.292790 2.790167 4.641507 2.598888 3.072823 18 H 5.539375 5.178605 7.001726 4.721135 5.335244 19 H 5.117264 6.342569 7.710919 6.661426 7.071173 20 H 3.716924 4.648081 5.675932 5.434889 5.635882 21 H 3.984785 2.498680 3.131697 3.425302 4.058960 22 H 3.475612 5.517838 5.682724 7.120020 6.122532 23 H 3.148802 5.422669 6.076047 6.753643 6.089456 24 H 4.011934 4.877696 5.063894 6.176557 5.964555 25 H 3.196254 4.634583 4.485862 6.519089 4.652948 26 H 4.025173 3.804563 3.152878 5.565056 4.433293 27 H 3.337118 3.293306 3.102755 5.170778 3.157978 28 H 1.088412 5.016430 5.896464 6.666490 4.548911 29 H 1.086448 3.826764 5.070143 5.311264 3.041506 30 H 1.087017 4.648185 5.945090 5.958389 4.429783 31 H 6.057255 2.454946 1.088768 3.104145 3.332889 32 H 4.997092 2.538795 1.081513 3.990454 3.384303 33 H 5.789521 2.485520 1.089020 3.204251 4.061495 34 H 6.506559 2.470095 2.943076 1.088052 3.498394 35 H 6.033145 2.518422 3.441441 1.088273 3.992217 36 H 5.825718 2.548658 3.933144 1.086682 3.142519 37 H 3.637778 2.513765 4.076676 3.341038 1.088299 38 H 3.324101 2.517874 3.363831 4.041962 1.085488 39 H 4.837693 2.464744 3.323306 3.207050 1.088498 40 H 6.750576 7.548081 9.135492 7.383579 8.101039 41 H 6.091816 7.370694 9.113121 7.363987 7.504376 42 H 6.905371 7.155605 8.882971 6.704380 7.516434 16 17 18 19 20 16 C 0.000000 17 H 4.547923 0.000000 18 H 2.599177 2.423299 0.000000 19 H 2.607531 4.847135 4.115876 0.000000 20 H 4.557681 4.272531 4.844250 2.432936 0.000000 21 H 6.161748 3.582618 5.299826 4.751581 2.645780 22 H 7.888905 6.566408 7.859635 5.750229 3.646579 23 H 6.270645 5.725351 6.579847 4.046209 2.198149 24 H 7.134262 5.852902 7.114906 4.913820 2.587680 25 H 9.018385 6.371398 8.214875 7.447761 5.301783 26 H 9.024645 6.024192 8.072743 7.413664 5.060223 27 H 8.795448 5.386709 7.519789 7.603598 5.503652 28 H 7.047183 5.365566 6.543903 5.841886 4.455163 29 H 6.357343 3.902725 5.291849 5.682455 4.443450 30 H 5.298511 4.186059 4.963529 4.245328 3.275969 31 H 9.328964 5.085507 7.476383 8.608791 6.677826 32 H 9.153579 5.297137 7.644800 8.033505 5.851843 33 H 8.712776 5.013890 7.245854 7.630039 5.556594 34 H 7.822522 3.622534 5.706837 7.723410 6.407872 35 H 6.437564 2.860612 4.647551 6.217470 5.071800 36 H 6.354861 2.140120 4.061073 6.652982 5.770019 37 H 6.577508 2.512229 4.524478 6.619433 5.526656 38 H 7.827668 3.898350 6.051841 7.354441 5.771695 39 H 8.127345 3.711663 5.946844 8.047672 6.651596 40 H 1.078170 5.339066 3.558060 2.321658 4.581531 41 H 1.079759 4.950844 3.003233 3.037130 4.981484 42 H 1.078310 4.578996 2.329705 3.553951 5.336095 21 22 23 24 25 21 H 0.000000 22 H 4.015861 0.000000 23 H 3.634283 1.741845 0.000000 24 H 2.788643 1.746527 1.764357 0.000000 25 H 4.476812 2.763015 3.997579 3.773002 0.000000 26 H 3.507829 3.124356 4.257388 3.322999 1.748581 27 H 4.002926 4.030621 4.864148 4.454215 1.747296 28 H 4.836807 3.356367 3.357246 4.341504 2.928827 29 H 4.328810 4.448883 4.188347 4.891875 3.607867 30 H 4.202713 3.814352 2.979889 4.173364 4.161008 31 H 4.127651 6.727030 7.139876 6.152061 5.295160 32 H 3.483343 5.170621 5.848256 4.830515 3.655456 33 H 2.921898 5.734703 6.087695 4.845132 4.977677 34 H 4.185654 7.815571 7.619992 6.891902 6.977389 35 H 3.160322 7.110565 6.614025 5.941299 6.905325 36 H 4.143488 7.709950 7.190246 6.846357 7.095722 37 H 4.392633 6.427580 6.135792 6.278796 5.221153 38 H 4.339403 5.633338 5.821036 5.770621 3.835498 39 H 4.885922 7.095434 7.147551 6.918854 5.413843 40 H 6.434557 7.996067 6.309704 7.148969 9.420109 41 H 6.713318 8.019011 6.407188 7.487146 9.080871 42 H 6.608451 8.735063 7.169252 7.899732 9.696727 26 27 28 29 30 26 H 0.000000 27 H 1.758476 0.000000 28 H 4.177667 3.501199 0.000000 29 H 4.372944 3.276720 1.749940 0.000000 30 H 4.897429 4.372286 1.748754 1.757634 0.000000 31 H 4.038522 3.758586 6.712406 5.746692 6.793983 32 H 2.307690 2.329027 5.486245 4.906566 5.838912 33 H 3.424331 3.859913 6.478407 5.782277 6.406076 34 H 5.895597 5.500103 7.439413 6.089300 6.892347 35 H 5.836433 5.735312 7.051039 5.834971 6.192756 36 H 6.344457 5.737384 6.845999 5.331749 5.999722 37 H 5.207468 3.934186 4.467985 2.766969 4.064776 38 H 3.909006 2.375226 3.876630 2.569020 4.154755 39 H 5.094833 3.776444 5.531370 4.029190 5.492361 40 H 9.374695 9.329453 7.546580 7.042763 5.815281 41 H 9.289941 8.935848 6.834146 6.214136 5.114902 42 H 9.606268 9.306235 7.804908 6.926376 6.069249 31 32 33 34 35 31 H 0.000000 32 H 1.746747 0.000000 33 H 1.748619 1.755037 0.000000 34 H 2.680891 3.987064 3.133598 0.000000 35 H 3.702396 4.448264 3.306967 1.748328 0.000000 36 H 3.964214 4.859117 4.259179 1.741387 1.758710 37 H 4.324778 4.395202 4.921894 3.945156 4.195705 38 H 3.667573 3.269307 4.359908 4.431235 4.893474 39 H 3.167115 3.655594 4.311677 3.313885 4.253328 40 H 9.881601 9.632743 9.097904 8.430747 6.923625 41 H 9.805064 9.545439 9.285403 8.424213 7.156736 42 H 9.473864 9.494188 8.953942 7.703142 6.361038 36 37 38 39 40 36 H 0.000000 37 H 3.080993 0.000000 38 H 4.205879 1.751786 0.000000 39 H 3.202143 1.749756 1.748763 0.000000 40 H 7.073602 7.432682 8.577337 8.942041 0.000000 41 H 6.896060 6.678186 7.913790 8.327973 1.770539 42 H 6.169837 6.735835 8.138470 8.213217 1.758509 41 42 41 H 0.000000 42 H 1.772022 0.000000 Interatomic angles: C1-C2-N3=121.6215 C2-N3-C4=119.34 N3-C4-C5=121.3218 C2-C1-C6=121.0067 C1-C6-C7=124.1488 C6-C7-Si8=106.6528 C7-Si8-C9=109.7227 C7-Si8-C10=113.6923 C9-Si8-C10=106.2417 C7-Si8-C11=108.627 C9-Si8-C11=109.3816 C10-Si8-C11=109.1011 C6-C7-Si12=117.6357 Si8-C7-Si12=111.8032 C7-Si12-C13=108.6407 C7-Si12-C14=110.6626 C13-Si12-C14=105.0083 C7-Si12-C15=111.4395 C13-Si12-C15=112.091 C14-Si12-C15=108.8204 C2-N3-C16=120.2103 C4-N3-C16=120.4387 C2-C1-H17=117.9053 C6-C1-H17=121.0812 C1-C2-H18=121.5816 N3-C2-H18=116.7915 N3-C4-H19=116.7889 C5-C4-H19=121.8851 C4-C5-H20=118.3416 C6-C7-H21=107.0951 Si8-C7-H21=104.9498 Si12-C7-H21=107.8986 Si8-C9-H22=108.6777 Si8-C9-H23=113.483 H22-C9-H23=106.4363 Si8-C9-H24=112.6979 H22-C9-H24=106.7177 H23-C9-H24=108.4288 Si8-C10-H25=107.2172 Si8-C10-H26=112.2727 H25-C10-H26=106.9751 Si8-C10-H27=114.6768 H25-C10-H27=107.0401 H26-C10-H27=108.2569 Si8-C11-H28=109.2035 Si8-C11-H29=112.6043 H28-C11-H29=107.1475 Si8-C11-H30=112.6574 H28-C11-H30=107.0018 H29-C11-H30=107.9339 Si12-C13-H31=108.5276 Si12-C13-H32=115.2556 H31-C13-H32=107.1907 Si12-C13-H33=110.7577 H31-C13-H33=106.8223 H32-C13-H33=107.9132 Si12-C14-H34=108.5632 Si12-C14-H35=112.1186 H34-C14-H35=106.9003 Si12-C14-H36=114.5228 H34-C14-H36=106.4008 H35-C14-H36=107.9224 Si12-C15-H37=112.7391 Si12-C15-H38=113.2089 H37-C15-H38=107.3884 Si12-C15-H39=109.078 H37-C15-H39=106.9933 H38-C15-H39=107.1055 N3-C16-H40=108.8645 N3-C16-H41=109.1417 H40-C16-H41=110.2659 N3-C16-H42=108.8786 H40-C16-H42=109.2644 H41-C16-H42=110.393 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.504193 -1.152450 0.296322 2 6 0 -2.858501 -1.179427 0.466456 3 7 0 -3.645847 -0.196165 0.002528 4 6 0 -3.090907 0.836585 -0.658991 5 6 0 -1.745101 0.912620 -0.851750 6 6 0 -0.878468 -0.074798 -0.344818 7 6 0 0.605656 -0.011824 -0.651638 8 14 0 1.270038 1.679491 0.115067 9 6 0 0.792023 3.122876 -1.011832 10 6 0 3.140530 1.746219 0.290106 11 6 0 0.483191 1.922124 1.809655 12 14 0 1.697525 -1.520304 -0.120330 13 6 0 3.345014 -1.417718 -1.022997 14 6 0 0.918107 -3.149690 -0.703610 15 6 0 1.917120 -1.586752 1.749670 16 6 0 -5.120890 -0.236711 0.243182 17 1 0 -0.937925 -1.967685 0.679225 18 1 0 -3.344345 -1.991829 0.963717 19 1 0 -3.758017 1.583134 -1.033518 20 1 0 -1.359550 1.733682 -1.412817 21 1 0 0.705183 0.110472 -1.732541 22 1 0 1.480075 3.946929 -0.833500 23 1 0 -0.205713 3.508750 -0.821502 24 1 0 0.868863 2.873948 -2.068606 25 1 0 3.388600 2.709153 0.734841 26 1 0 3.645815 1.700914 -0.670446 27 1 0 3.562465 0.981753 0.932083 28 1 0 0.898102 2.815627 2.272408 29 1 0 0.678329 1.092404 2.483343 30 1 0 -0.593280 2.063021 1.755201 31 1 0 3.908865 -2.326322 -0.818234 32 1 0 3.972720 -0.582315 -0.744146 33 1 0 3.192848 -1.377331 -2.100577 34 1 0 1.714828 -3.864852 -0.897611 35 1 0 0.366759 -3.030139 -1.634234 36 1 0 0.255615 -3.617182 0.019879 37 1 0 0.970332 -1.651764 2.282361 38 1 0 2.455334 -0.732297 2.147811 39 1 0 2.489869 -2.475224 2.009291 40 1 0 -5.619733 0.278689 -0.561784 41 1 0 -5.339107 0.242210 1.185994 42 1 0 -5.443377 -1.265518 0.260820 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5702487 0.3079555 0.2349026 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1427.9036236538 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.66431102 A.U. after 11 cycles Convg = 0.2824D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000686767 -0.011536157 -0.000869794 2 6 0.000086074 0.000132757 0.000050553 3 7 -0.000568043 -0.000569183 -0.000060354 4 6 0.000084132 0.000078146 -0.000027989 5 6 0.000031737 0.000114062 0.000112765 6 6 0.001615009 0.022241856 0.001409345 7 6 -0.001208048 -0.018800904 -0.001049734 8 14 -0.000029251 0.000046563 -0.000081541 9 6 -0.000018849 -0.000026671 0.000028974 10 6 0.000014801 -0.000013851 -0.000024086 11 6 0.000000888 0.000007166 0.000018072 12 14 0.000544582 0.007921928 0.000602383 13 6 -0.000072503 0.000009595 -0.000033961 14 6 0.000003904 0.000029694 -0.000045469 15 6 0.000018459 0.000002878 0.000060751 16 6 0.000385185 0.000368087 0.000027102 17 1 -0.000041831 -0.000027744 -0.000040596 18 1 0.000035571 -0.000050216 -0.000057773 19 1 0.000028742 -0.000020455 0.000065486 20 1 -0.000007219 0.000017707 -0.000010586 21 1 -0.000142723 0.000068569 0.000006157 22 1 0.000003623 -0.000006484 0.000022077 23 1 -0.000038065 0.000028723 0.000038522 24 1 0.000005442 -0.000011810 -0.000029493 25 1 -0.000002510 0.000012680 -0.000011477 26 1 -0.000001911 -0.000022153 -0.000007001 27 1 -0.000021263 0.000021428 -0.000017933 28 1 0.000006816 -0.000007152 0.000013605 29 1 -0.000008557 0.000015585 -0.000007313 30 1 -0.000021542 0.000017591 -0.000001595 31 1 0.000012404 0.000052240 -0.000029312 32 1 0.000037675 0.000002001 0.000036278 33 1 -0.000006740 -0.000040491 -0.000002135 34 1 -0.000009508 0.000030054 -0.000021076 35 1 -0.000022762 -0.000024247 -0.000002708 36 1 0.000005751 -0.000009916 -0.000007112 37 1 -0.000036111 0.000004850 0.000001410 38 1 0.000050544 -0.000024514 -0.000057823 39 1 0.000017937 0.000014622 -0.000004155 40 1 0.000109028 -0.000019227 0.000041563 41 1 -0.000071184 0.000121715 -0.000074103 42 1 -0.000082917 -0.000149325 0.000040076 ------------------------------------------------------------------- Cartesian Forces: Max 0.022241856 RMS 0.002892557 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000107( 1) 3 N 2 -0.000017( 2) 1 0.000032( 42) 4 C 3 0.000054( 3) 2 0.000605( 43) 1 0.000750( 82) 0 5 C 4 -0.000101( 4) 3 0.000053( 44) 2 0.000285( 83) 0 6 C 1 -0.000085( 5) 2 0.000046( 45) 3 0.000410( 84) 0 7 C 6 -0.000070( 6) 1 -0.000154( 46) 2 0.000249( 85) 0 8 Si 7 -0.000090( 7) 6 -0.000148( 47) 1 0.000414( 86) 0 9 C 8 -0.000040( 8) 7 -0.000106( 48) 6 0.000223( 87) 0 10 C 8 0.000060( 9) 7 -0.000057( 49) 6 0.000027( 88) 0 11 C 8 -0.000008( 10) 7 -0.000227( 50) 6 0.000010( 89) 0 12 Si 7 -0.000028( 11) 6 0.000361( 51) 1 0.025788( 90) 0 13 C 12 0.000028( 12) 7 -0.000034( 52) 6 -0.000019( 91) 0 14 C 12 0.000002( 13) 7 0.000219( 53) 6 0.000126( 92) 0 15 C 12 -0.000025( 14) 7 -0.000074( 54) 6 -0.000146( 93) 0 16 C 3 0.000017( 15) 2 0.000952( 55) 1 -0.000524( 94) 0 17 H 1 0.000056( 16) 2 0.000033( 56) 3 -0.000050( 95) 0 18 H 2 -0.000061( 17) 1 -0.000061( 57) 6 0.000085( 96) 0 19 H 4 0.000060( 18) 3 -0.000077( 58) 2 0.000040( 97) 0 20 H 5 -0.000001( 19) 4 0.000025( 59) 3 -0.000032( 98) 0 21 H 7 -0.000028( 20) 6 -0.000005( 60) 1 -0.000308( 99) 0 22 H 9 -0.000008( 21) 8 0.000019( 61) 7 -0.000039( 100) 0 23 H 9 0.000018( 22) 8 -0.000074( 62) 7 -0.000087( 101) 0 24 H 9 -0.000004( 23) 8 0.000000( 63) 7 -0.000061( 102) 0 25 H 10 -0.000009( 24) 8 0.000025( 64) 7 -0.000015( 103) 0 26 H 10 -0.000013( 25) 8 0.000036( 65) 7 0.000015( 104) 0 27 H 10 0.000021( 26) 8 0.000015( 66) 7 0.000051( 105) 0 28 H 11 0.000004( 27) 8 0.000021( 67) 7 0.000025( 106) 0 29 H 11 0.000006( 28) 8 -0.000036( 68) 7 -0.000009( 107) 0 30 H 11 -0.000005( 29) 8 -0.000015( 69) 7 0.000050( 108) 0 31 H 13 0.000013( 30) 12 0.000090( 70) 7 0.000079( 109) 0 32 H 13 -0.000003( 31) 12 -0.000054( 71) 7 -0.000083( 110) 0 33 H 13 -0.000038( 32) 12 0.000004( 72) 7 0.000029( 111) 0 34 H 14 0.000033( 33) 12 0.000019( 73) 7 -0.000033( 112) 0 35 H 14 -0.000031( 34) 12 0.000014( 74) 7 -0.000017( 113) 0 36 H 14 -0.000006( 35) 12 -0.000025( 75) 7 -0.000005( 114) 0 37 H 15 0.000008( 36) 12 0.000026( 76) 7 0.000063( 115) 0 38 H 15 0.000069( 37) 12 -0.000074( 77) 7 -0.000041( 116) 0 39 H 15 -0.000012( 38) 12 -0.000039( 78) 7 0.000014( 117) 0 40 H 16 0.000095( 39) 3 0.000019( 79) 2 -0.000135( 118) 0 41 H 16 -0.000137( 40) 3 -0.000067( 80) 2 -0.000143( 119) 0 42 H 16 0.000009( 41) 3 0.000094( 81) 2 0.000326( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.025787631 RMS 0.002360144 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 34 out of a maximum of 130 on scan point 20 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 31 32 33 34 Trust test= 1.06D+00 RLast= 1.86D-01 DXMaxT set to 2.00D-01 Eigenvalues --- 0.00000 0.00199 0.00253 0.00321 0.00546 Eigenvalues --- 0.00799 0.01687 0.03632 0.04121 0.04215 Eigenvalues --- 0.05485 0.06651 0.07841 0.07995 0.08105 Eigenvalues --- 0.08219 0.08321 0.08396 0.08510 0.08955 Eigenvalues --- 0.09150 0.09291 0.09585 0.09739 0.10035 Eigenvalues --- 0.10700 0.11808 0.13116 0.13844 0.16196 Eigenvalues --- 0.17258 0.17803 0.18321 0.18518 0.18756 Eigenvalues --- 0.18958 0.19594 0.19904 0.20048 0.20198 Eigenvalues --- 0.20674 0.21796 0.22054 0.22764 0.23272 Eigenvalues --- 0.23633 0.24513 0.27148 0.28438 0.29526 Eigenvalues --- 0.30043 0.30193 0.30373 0.30750 0.31204 Eigenvalues --- 0.31728 0.31766 0.32014 0.32517 0.32720 Eigenvalues --- 0.33150 0.33351 0.33395 0.33730 0.33931 Eigenvalues --- 0.34158 0.34266 0.34730 0.35117 0.35187 Eigenvalues --- 0.35686 0.36403 0.36625 0.37472 0.37623 Eigenvalues --- 0.38190 0.38398 0.38414 0.38430 0.38466 Eigenvalues --- 0.38500 0.38529 0.38564 0.38625 0.38641 Eigenvalues --- 0.38694 0.38877 0.39140 0.39290 0.39414 Eigenvalues --- 0.39561 0.39999 0.40220 0.40631 0.40833 Eigenvalues --- 0.41177 0.41256 0.41308 0.41387 0.41611 Eigenvalues --- 0.43371 0.44761 0.46814 0.47275 0.49134 Eigenvalues --- 0.51386 0.51789 0.54091 0.56301 0.58337 Eigenvalues --- 0.61628 0.68762 0.74537 0.79340 0.83968 Eigenvalues --- 1.16577 2.15775 3.50441 24.157771000.00000 RFO step: Lambda=-2.60093119D-05. Quartic linear search produced a step of 0.87016. Maximum step size ( 0.200) exceeded in Quadratic search. -- Step size scaled by 0.294 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57989 0.00011 0.00066 0.00096 0.00162 2.58151 r2 2.53670 -0.00002 -0.00085 -0.00125 -0.00210 2.53460 r3 2.54387 0.00005 0.00089 0.00133 0.00222 2.54609 r4 2.57317 -0.00010 -0.00066 -0.00096 -0.00162 2.57155 r5 2.64826 -0.00008 -0.00077 -0.00114 -0.00191 2.64636 r6 2.86637 -0.00007 0.00014 -0.00001 0.00012 2.86649 r7 3.72702 -0.00009 0.00031 0.00010 0.00041 3.72743 r8 3.57641 -0.00004 -0.00008 -0.00004 -0.00011 3.57629 r9 3.55240 0.00006 0.00014 0.00011 0.00025 3.55265 r10 3.56033 -0.00001 0.00004 0.00008 0.00012 3.56045 r11 3.65943 -0.00003 -0.00002 -0.00029 -0.00031 3.65912 r12 3.55527 0.00003 -0.00004 -0.00005 -0.00008 3.55519 r13 3.58680 0.00000 -0.00018 -0.00013 -0.00032 3.58649 r14 3.56028 -0.00002 0.00009 0.00001 0.00010 3.56038 r15 2.82532 0.00002 -0.00008 -0.00011 -0.00019 2.82513 r16 2.01048 0.00006 -0.00006 -0.00001 -0.00007 2.01041 r17 2.02060 -0.00006 -0.00020 -0.00030 -0.00050 2.02011 r18 2.02001 0.00006 0.00018 0.00029 0.00048 2.02049 r19 2.01554 0.00000 0.00003 0.00008 0.00011 2.01565 r20 2.06423 -0.00003 -0.00002 -0.00002 -0.00004 2.06419 r21 2.05649 -0.00001 0.00000 0.00000 0.00000 2.05649 r22 2.05329 0.00002 -0.00004 0.00002 -0.00002 2.05327 r23 2.05680 0.00000 0.00001 -0.00001 0.00000 2.05680 r24 2.05847 -0.00001 0.00001 0.00001 0.00002 2.05849 r25 2.05279 -0.00001 -0.00006 -0.00002 -0.00007 2.05272 r26 2.04804 0.00002 0.00001 0.00001 0.00002 2.04806 r27 2.05680 0.00000 -0.00003 -0.00001 -0.00004 2.05676 r28 2.05309 0.00001 0.00009 0.00002 0.00010 2.05319 r29 2.05417 0.00000 -0.00008 -0.00001 -0.00009 2.05407 r30 2.05747 0.00001 0.00004 0.00003 0.00007 2.05754 r31 2.04376 0.00000 -0.00011 -0.00008 -0.00018 2.04358 r32 2.05795 -0.00004 -0.00002 0.00000 -0.00002 2.05793 r33 2.05612 0.00003 0.00009 0.00005 0.00013 2.05625 r34 2.05654 -0.00003 -0.00003 0.00002 0.00000 2.05654 r35 2.05353 -0.00001 -0.00007 -0.00008 -0.00016 2.05337 r36 2.05659 0.00001 0.00000 0.00000 0.00000 2.05659 r37 2.05127 0.00007 0.00002 0.00005 0.00007 2.05134 r38 2.05696 -0.00001 -0.00003 -0.00002 -0.00005 2.05691 r39 2.03745 0.00009 0.00030 0.00049 0.00079 2.03824 r40 2.04045 -0.00014 0.00011 0.00004 0.00014 2.04059 r41 2.03771 0.00001 -0.00040 -0.00050 -0.00089 2.03682 a1 2.12270 0.00003 0.00001 0.00000 0.00001 2.12271 a2 2.08288 0.00060 0.00000 0.00006 0.00006 2.08293 a3 2.11746 0.00005 -0.00002 -0.00007 -0.00009 2.11737 a4 2.11197 0.00005 0.00008 0.00006 0.00014 2.11211 a5 2.16681 -0.00015 0.00046 0.00063 0.00109 2.16790 a6 1.86144 -0.00015 0.00022 -0.00018 0.00003 1.86148 a7 1.91502 -0.00011 0.00005 -0.00033 -0.00028 1.91474 a8 1.98431 -0.00006 0.00045 0.00046 0.00091 1.98522 a9 1.89590 -0.00023 0.00006 -0.00024 -0.00018 1.89571 a10 2.05313 0.00036 -0.00037 -0.00076 -0.00113 2.05200 a11 1.89614 -0.00003 0.00084 0.00013 0.00098 1.89711 a12 1.93143 0.00022 0.00047 0.00029 0.00076 1.93219 a13 1.94499 -0.00007 -0.00077 -0.00069 -0.00145 1.94353 a14 2.09807 0.00095 0.00330 0.00503 0.00833 2.10639 a15 2.05784 0.00003 -0.00025 -0.00029 -0.00054 2.05729 a16 2.12200 -0.00006 -0.00053 -0.00079 -0.00132 2.12068 a17 2.03835 -0.00008 -0.00053 -0.00081 -0.00134 2.03701 a18 2.06545 0.00002 0.00021 0.00040 0.00061 2.06606 a19 1.86916 0.00000 0.00008 -0.00003 0.00005 1.86921 a20 1.89678 0.00002 -0.00018 0.00016 -0.00001 1.89677 a21 1.98065 -0.00007 0.00080 0.00007 0.00086 1.98151 a22 1.96695 0.00000 -0.00039 -0.00012 -0.00052 1.96643 a23 1.87129 0.00003 -0.00026 -0.00007 -0.00034 1.87096 a24 1.95953 0.00004 0.00007 -0.00015 -0.00008 1.95945 a25 2.00149 0.00001 0.00027 0.00028 0.00055 2.00203 a26 1.90596 0.00002 0.00010 0.00005 0.00015 1.90611 a27 1.96532 -0.00004 -0.00041 0.00000 -0.00041 1.96491 a28 1.96624 -0.00002 0.00019 -0.00002 0.00017 1.96641 a29 1.89416 0.00009 0.00007 0.00032 0.00039 1.89455 a30 2.01159 -0.00005 0.00054 0.00059 0.00113 2.01272 a31 1.93309 0.00000 -0.00060 -0.00095 -0.00154 1.93155 a32 1.89479 0.00002 -0.00021 -0.00029 -0.00049 1.89429 a33 1.95684 0.00001 -0.00055 -0.00028 -0.00083 1.95601 a34 1.99880 -0.00002 0.00082 0.00062 0.00144 2.00024 a35 1.96767 0.00003 -0.00015 -0.00002 -0.00016 1.96750 a36 1.97587 -0.00007 -0.00002 -0.00020 -0.00022 1.97565 a37 1.90377 -0.00004 0.00029 0.00025 0.00053 1.90430 a38 1.90004 0.00002 0.00055 0.00079 0.00134 1.90139 a39 1.90488 -0.00007 0.00005 -0.00014 -0.00009 1.90480 a40 1.90029 0.00009 -0.00058 -0.00069 -0.00127 1.89902 d1 0.01193 0.00075 -0.00040 -0.00034 -0.00075 0.01119 d2 -0.01519 0.00029 0.00039 0.00011 0.00050 -0.01469 d3 0.02716 0.00041 0.00030 0.00012 0.00042 0.02758 d4 3.21365 0.00025 0.00041 -0.00021 0.00020 3.21386 d6 4.92662 0.00022 -0.00427 -0.00240 -0.00667 4.91995 d7 2.85314 0.00003 -0.00408 -0.00254 -0.00662 2.84652 d8 0.72961 0.00001 -0.00344 -0.00246 -0.00590 0.72371 d10 2.86645 -0.00002 0.00118 0.00111 0.00229 2.86874 d11 0.86299 0.00013 0.00216 0.00148 0.00364 0.86663 d12 5.03027 -0.00015 0.00198 0.00161 0.00358 5.03386 d13 3.17452 -0.00052 0.00465 0.00108 0.00573 3.18025 d14 3.15233 -0.00005 0.00043 0.00027 0.00070 3.15303 d15 3.15347 0.00009 0.00004 0.00021 0.00026 3.15373 d16 3.11354 0.00004 0.00019 -0.00002 0.00017 3.11371 d17 3.10373 -0.00003 -0.00031 0.00004 -0.00027 3.10346 d18 8.40549 -0.00031 0.00062 -0.00018 0.00043 8.40592 d19 3.55123 -0.00004 -0.00179 0.00051 -0.00128 3.54995 d20 1.48828 -0.00009 -0.00202 0.00029 -0.00174 1.48655 d21 5.61192 -0.00006 -0.00214 0.00058 -0.00156 5.61036 d22 3.15788 -0.00002 0.00297 0.00311 0.00608 3.16395 d23 1.11222 0.00001 0.00326 0.00340 0.00666 1.11888 d24 5.22932 0.00005 0.00298 0.00334 0.00632 5.23564 d25 3.07040 0.00002 -0.00465 -0.00374 -0.00839 3.06201 d26 0.99530 -0.00001 -0.00449 -0.00378 -0.00827 0.98703 d27 5.14290 0.00005 -0.00436 -0.00372 -0.00808 5.13482 d28 3.26028 0.00008 -0.00573 -0.01224 -0.01797 3.24231 d29 1.16271 -0.00008 -0.00631 -0.01307 -0.01938 1.14333 d30 5.30169 0.00003 -0.00618 -0.01264 -0.01882 5.28287 d31 2.60786 -0.00003 0.00700 0.00412 0.01112 2.61898 d32 0.55059 -0.00002 0.00742 0.00454 0.01196 0.56255 d33 4.67998 -0.00001 0.00740 0.00448 0.01187 4.69185 d34 1.01768 0.00006 0.00062 0.00062 0.00124 1.01892 d35 -1.11440 -0.00004 0.00080 0.00083 0.00162 -1.11277 d36 3.08943 0.00001 0.00063 0.00079 0.00143 3.09085 d37 -2.63957 -0.00014 0.09373 0.11609 0.20981 -2.42976 d38 1.54221 -0.00014 0.09066 0.11277 0.20344 1.74564 d39 -0.56205 0.00033 0.09275 0.11603 0.20878 -0.35327 d5 10.35928 0.00041 0.00088 -0.00040 0.00048 10.35977 d9 6.28319 0.02579 0.00000 0.00000 0.00000 6.28319 Item Value Threshold Converged? Maximum Force 0.000952 0.002500 YES RMS Force 0.000170 0.001667 YES Maximum Displacement 0.209814 0.010000 NO RMS Displacement 0.033053 0.006667 NO Predicted change in Energy=-1.239123D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.366079( 1) 3 3 N 2 1.341254( 2) 1 121.622( 42) 4 4 C 3 1.347331( 3) 2 119.343( 43) 1 0.641( 82) 0 5 5 C 4 1.360808( 4) 3 121.317( 44) 2 -0.842( 83) 0 6 6 C 1 1.400393( 5) 2 121.015( 45) 3 1.580( 84) 0 7 7 C 6 1.516880( 6) 1 124.211( 46) 2 184.140( 85) 0 8 8 Si 7 1.972470( 7) 6 106.655( 47) 1 593.571( 86) 0 9 9 C 8 1.892493( 8) 7 109.707( 48) 6 281.892( 87) 0 10 10 C 8 1.879983( 9) 7 113.745( 49) 6 163.094( 88) 0 11 11 C 8 1.884107( 10) 7 108.616( 50) 6 41.466( 89) 0 12 12 Si 7 1.936323( 11) 6 117.571( 51) 1 360.000( 90) 0 13 13 C 12 1.881325( 12) 7 108.697( 52) 6 164.367( 91) 0 14 14 C 12 1.897886( 13) 7 110.706( 53) 6 49.654( 92) 0 15 15 C 12 1.884073( 14) 7 111.356( 54) 6 288.419( 93) 0 16 16 C 3 1.494994( 15) 2 120.688( 55) 1 182.215( 94) 0 17 17 H 1 1.063863( 16) 2 117.874( 56) 3 180.655( 95) 0 18 18 H 2 1.068994( 17) 1 121.506( 57) 6 180.695( 96) 0 19 19 H 4 1.069196( 18) 3 116.712( 58) 2 178.402( 97) 0 20 20 H 5 1.066635( 19) 4 118.377( 59) 3 177.815( 98) 0 21 21 H 7 1.092320( 20) 6 107.098( 60) 1 481.624( 99) 0 22 22 H 9 1.088246( 21) 8 108.677( 61) 7 203.397(100) 0 23 23 H 9 1.086545( 22) 8 113.532( 62) 7 85.173(101) 0 24 24 H 9 1.088411( 23) 8 112.668( 63) 7 321.450(102) 0 25 25 H 10 1.089308( 24) 8 107.198( 64) 7 181.281(103) 0 26 26 H 10 1.086252( 25) 8 112.268( 65) 7 64.107(104) 0 27 27 H 10 1.083786( 26) 8 114.708( 66) 7 299.980(105) 0 28 28 H 11 1.088389( 27) 8 109.212( 67) 7 175.440(106) 0 29 29 H 11 1.086504( 28) 8 112.581( 68) 7 56.553(107) 0 30 30 H 11 1.086967( 29) 8 112.667( 69) 7 294.204(108) 0 31 31 H 13 1.088806( 30) 12 108.550( 70) 7 185.771(109) 0 32 32 H 13 1.081416( 31) 12 115.321( 71) 7 65.508(110) 0 33 33 H 13 1.089009( 32) 12 110.669( 72) 7 302.686(111) 0 34 34 H 14 1.088122( 33) 12 108.535( 73) 7 150.057(112) 0 35 35 H 14 1.088272( 34) 12 112.071( 74) 7 32.231(113) 0 36 36 H 14 1.086599( 35) 12 114.605( 75) 7 268.823(114) 0 37 37 H 15 1.088298( 36) 12 112.730( 76) 7 58.380(115) 0 38 38 H 15 1.085522( 37) 12 113.196( 77) 7 -63.757(116) 0 39 39 H 15 1.088470( 38) 12 109.109( 78) 7 177.093(117) 0 40 40 H 16 1.078589( 39) 3 108.942( 79) 2 -139.215(118) 0 41 41 H 16 1.079835( 40) 3 109.137( 80) 2 100.018(119) 0 42 42 H 16 1.077838( 41) 3 108.806( 81) 2 -20.241(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.366079 3 7 0 1.142109 0.000000 2.069321 4 6 0 2.320078 0.013137 1.415473 5 6 0 2.374386 0.009327 0.055755 6 6 0 1.199729 -0.033099 -0.721565 7 6 0 1.288467 0.055057 -2.233278 8 14 0 2.341068 -1.502853 -2.829589 9 6 0 4.182178 -1.180293 -2.533276 10 6 0 2.162387 -1.880404 -4.662582 11 6 0 1.800853 -3.009711 -1.835907 12 14 0 -0.368991 0.224021 -3.220007 13 6 0 0.026131 0.789262 -4.970368 14 6 0 -1.445402 1.607197 -2.491903 15 6 0 -1.348377 -1.385326 -3.196866 16 6 0 1.118223 -0.049688 3.563298 17 1 0 -0.940367 0.010757 -0.497390 18 1 0 -0.911300 0.014076 1.924723 19 1 0 3.203497 0.039215 2.017197 20 1 0 3.331114 0.055982 -0.413507 21 1 0 1.910115 0.921887 -2.468486 22 1 0 4.759213 -1.808228 -3.209300 23 1 0 4.509852 -1.429115 -1.527643 24 1 0 4.466682 -0.150798 -2.742645 25 1 0 2.763758 -2.764814 -4.869375 26 1 0 2.549812 -1.080641 -5.287261 27 1 0 1.151015 -2.101866 -4.983009 28 1 0 2.317272 -3.890801 -2.212184 29 1 0 0.734956 -3.203547 -1.918260 30 1 0 2.045001 -2.924778 -0.780125 31 1 0 -0.910071 0.982512 -5.491596 32 1 0 0.585821 0.083670 -5.568988 33 1 0 0.578104 1.727907 -4.955807 34 1 0 -2.045110 2.036300 -3.292047 35 1 0 -0.846739 2.415680 -2.076823 36 1 0 -2.143725 1.281286 -1.725858 37 1 0 -1.588754 -1.716825 -2.188540 38 1 0 -0.837580 -2.203885 -3.694265 39 1 0 -2.293205 -1.234954 -3.715958 40 1 0 1.871317 0.619820 3.947957 41 1 0 1.310328 -1.061811 3.886945 42 1 0 0.148548 0.272611 3.906209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366079 0.000000 3 N 2.363578 1.341254 0.000000 4 C 2.717812 2.320641 1.347331 0.000000 5 C 2.375059 2.711964 2.360729 1.360808 0.000000 6 C 1.400393 2.408049 2.791676 2.413348 1.409200 7 C 2.578897 3.823421 4.305440 3.792013 2.533966 8 Si 3.968090 5.034163 5.262641 4.507684 3.257761 9 C 5.030029 5.838550 5.640834 4.525959 3.374372 10 C 5.472798 6.675072 7.063668 6.368133 5.087114 11 C 3.958786 4.749120 4.974244 4.469751 3.608589 12 Si 3.248813 4.606357 5.505506 5.363137 4.278180 13 C 5.032711 6.385466 7.171162 6.829607 5.602189 14 C 3.298765 4.422249 5.484802 5.655745 4.861536 15 C 3.735933 4.955574 5.987851 6.056974 5.136493 16 C 3.734968 2.465900 1.494994 2.462022 3.726162 17 H 1.063863 2.087324 3.305273 3.780153 3.360590 18 H 2.129607 1.068994 2.058541 3.271260 3.780053 19 H 3.785897 3.269233 2.062420 1.069196 2.129689 20 H 3.357148 3.777086 3.310485 2.090262 1.066635 21 H 3.254511 4.382043 4.693762 4.009867 2.723987 22 H 6.018255 6.844989 6.649584 5.536720 4.432999 23 H 4.971400 5.545697 5.130517 3.941716 3.022660 24 H 5.243671 6.070881 5.850687 4.682384 3.497768 25 H 6.244467 7.359581 7.643261 6.885723 5.666072 26 H 5.968622 7.206681 7.567609 6.795275 5.455879 27 H 5.529290 6.786279 7.358890 6.839628 5.598474 28 H 5.040023 5.771658 5.903441 5.329224 4.511962 29 H 3.805601 4.646478 5.131207 4.896269 4.111815 30 H 3.653074 4.164438 4.181971 3.677997 3.068576 31 H 5.652538 6.987221 7.895836 7.686427 6.519804 32 H 5.600341 6.960268 7.658996 7.196897 5.902730 33 H 5.280141 6.579218 7.256458 6.824084 5.594274 34 H 4.377964 5.479701 6.561184 6.731181 5.903248 35 H 3.296312 4.290227 5.194375 5.291226 4.551271 36 H 3.035759 3.974584 5.180905 5.603722 5.020493 37 H 3.203332 4.255225 5.341767 5.591122 4.870620 38 H 4.382493 5.582627 6.480370 6.402766 5.410885 39 H 4.537868 5.710604 6.840756 7.012253 6.128659 40 H 4.412750 3.248399 2.108363 2.642522 3.971778 41 H 4.237068 3.033013 2.111752 2.878069 4.117958 42 H 3.918527 2.559032 2.106095 3.314609 4.455297 6 7 8 9 10 6 C 0.000000 7 C 1.516880 0.000000 8 Si 2.811867 1.972470 0.000000 9 C 3.673330 3.160641 1.892493 0.000000 10 C 4.457675 3.226649 1.879983 3.017226 0.000000 11 C 3.234707 3.132610 1.884107 3.082824 3.065312 12 Si 2.961285 1.936323 3.237118 4.812154 3.594092 13 C 4.483965 3.102292 3.898161 5.204930 3.432993 14 C 3.580696 3.154372 4.911598 6.280244 5.467298 15 C 3.801115 3.155337 3.709543 5.573995 3.836521 16 C 4.285670 5.800021 6.669036 6.916234 8.491578 17 H 2.152252 2.825415 4.300928 5.639494 5.527423 18 H 3.385485 4.704214 5.956715 6.873412 7.511937 19 H 3.394279 4.661988 5.158788 4.811634 7.027681 20 H 2.155374 2.735686 3.040989 2.597327 4.813539 21 H 2.113855 1.092320 2.489072 3.096066 3.567987 22 H 4.691464 4.058389 2.466750 1.088246 2.976700 23 H 3.681784 3.616353 2.530637 1.086545 3.942347 24 H 3.843383 3.225349 2.520684 1.088411 3.462293 25 H 5.206994 4.132452 2.435557 3.159111 1.089308 26 H 4.875002 3.493939 2.502396 3.202964 1.086252 27 H 4.737307 3.497460 2.532244 4.004801 1.083786 28 H 4.284006 4.077828 2.466587 3.305727 3.173348 29 H 3.420502 3.320258 2.510473 4.044148 3.364457 30 H 3.013257 3.400502 2.511938 3.268684 4.022185 31 H 5.313748 4.038611 4.881928 6.273785 4.280602 32 H 4.887538 3.409031 3.619703 4.873082 2.676699 33 H 4.627782 3.273409 4.250489 5.226436 3.951689 34 H 4.628042 4.019832 5.654912 7.049916 5.909481 35 H 3.467171 3.186867 5.107217 6.199143 5.847849 36 H 3.730268 3.679817 5.392867 6.835813 6.096166 37 H 3.572476 3.379344 3.987509 5.806062 4.496521 38 H 4.207123 3.428903 3.367924 5.252961 3.168924 39 H 4.755148 4.085442 4.725876 6.582727 4.600543 40 H 4.762538 6.234287 7.117692 7.112444 8.970910 41 H 4.723224 6.221335 6.809462 7.034259 8.630789 42 H 4.755494 6.248203 7.302766 7.736153 9.061744 11 12 13 14 15 11 C 0.000000 12 Si 4.132914 0.000000 13 C 5.235140 1.881325 0.000000 14 C 5.681931 1.897886 2.996200 0.000000 15 C 3.795851 1.884073 3.124647 3.075968 0.000000 16 C 6.195089 6.949816 8.644071 6.781069 7.319006 17 H 4.292918 2.790089 4.641952 2.604181 3.066380 18 H 5.535467 5.177493 7.001570 4.725451 5.327292 19 H 5.109772 6.342328 7.712607 6.663543 7.066493 20 H 3.709905 4.647091 5.676760 5.435173 5.632237 21 H 3.983661 2.499225 3.134709 3.424864 4.058514 22 H 3.475868 5.516214 5.678942 7.118780 6.122226 23 H 3.151505 5.422182 6.072669 6.753816 6.091557 24 H 4.012755 4.873612 5.056180 6.173018 5.961986 25 H 3.192035 4.633321 4.487345 6.517966 4.648648 26 H 4.024189 3.807242 3.156885 5.567785 4.433787 27 H 3.339270 3.290644 3.102281 5.167604 3.154472 28 H 1.088389 5.016320 5.895753 6.668128 4.547965 29 H 1.086504 3.829029 5.075463 5.312841 3.046479 30 H 1.086967 4.657823 5.952149 5.970920 4.441347 31 H 6.054009 2.455238 1.088806 3.110461 3.326343 32 H 4.998120 2.539503 1.081416 3.989418 3.395002 33 H 5.802923 2.484284 1.089009 3.190607 4.061703 34 H 6.509532 2.469600 2.943111 1.088122 3.493140 35 H 6.041743 2.517635 3.432163 1.088272 3.994220 36 H 5.829619 2.549505 3.934108 1.086599 3.147581 37 H 3.644906 2.513688 4.077609 3.340913 1.088298 38 H 3.326286 2.517781 3.366507 4.042211 1.085522 39 H 4.842072 2.465192 3.324201 3.208567 1.088470 40 H 6.828729 7.520329 9.108784 7.310768 8.089223 41 H 6.065143 7.415001 9.139346 7.443611 7.573226 42 H 6.817305 7.145150 8.892443 6.727379 7.446020 16 17 18 19 20 16 C 0.000000 17 H 4.553091 0.000000 18 H 2.609206 2.422291 0.000000 19 H 2.597440 4.847223 4.115912 0.000000 20 H 4.552255 4.272544 4.844290 2.434109 0.000000 21 H 6.160639 3.583382 5.299509 4.751137 2.644233 22 H 7.887797 6.568742 7.863440 5.757566 3.651192 23 H 6.270856 5.730579 6.587147 4.053202 2.199144 24 H 7.140540 5.856914 7.122794 4.928269 2.599453 25 H 9.010530 6.366992 8.209022 7.448545 5.304106 26 H 9.024672 6.026223 8.074058 7.418658 5.065158 27 H 8.789304 5.381248 7.513129 7.602617 5.503589 28 H 7.039037 5.364223 6.541081 5.841069 4.454235 29 H 6.335708 3.893242 5.275584 5.665424 4.430446 30 H 5.290593 4.196395 4.969183 4.237025 3.267021 31 H 9.336515 5.087958 7.479282 8.613549 6.680801 32 H 9.148764 5.296760 7.642115 8.025236 5.840923 33 H 8.719330 5.013167 7.245498 7.639840 5.568383 34 H 7.832865 3.624001 5.708731 7.728149 6.411820 35 H 6.461430 2.878720 4.667359 6.230007 5.078311 36 H 6.355074 2.138094 4.056037 6.644244 5.761727 37 H 6.571964 2.502985 4.513745 6.613439 5.522562 38 H 7.819076 3.890400 6.041342 7.347285 5.766141 39 H 8.125901 3.706905 5.940288 8.044023 6.648734 40 H 1.078589 5.295058 3.493330 2.416534 4.633712 41 H 1.079835 5.043652 3.153327 2.879636 4.881283 42 H 1.077838 4.543786 2.261947 3.599382 5.369878 21 22 23 24 25 21 H 0.000000 22 H 4.014933 0.000000 23 H 3.629191 1.741803 0.000000 24 H 2.786009 1.746544 1.764140 0.000000 25 H 4.481600 2.766359 4.000014 3.775713 0.000000 26 H 3.516364 3.119095 4.254165 3.318745 1.748383 27 H 4.005263 4.031297 4.865586 4.451914 1.747385 28 H 4.836676 3.360718 3.366883 4.346145 2.920250 29 H 4.324691 4.450655 4.189394 4.891284 3.607991 30 H 4.203045 3.809793 2.978470 4.172648 4.155017 31 H 4.134769 6.718474 7.134734 6.144151 5.284566 32 H 3.474115 5.154086 5.832581 4.806690 3.653318 33 H 2.934397 5.747713 6.097355 4.852695 4.996909 34 H 4.190939 7.815756 7.621663 6.891202 6.975950 35 H 3.159915 7.109894 6.616427 5.938229 6.904459 36 H 4.136941 7.706896 7.187186 6.839751 7.094788 37 H 4.391270 6.430162 6.141055 6.279154 5.218191 38 H 4.338526 5.631680 5.821472 5.766796 3.829511 39 H 4.886312 7.093795 7.148986 6.915113 5.407746 40 H 6.423667 8.090839 6.414218 7.217612 9.486703 41 H 6.684782 7.925190 6.299970 7.398917 9.038021 42 H 6.645406 8.730325 7.172418 7.939320 9.647598 26 27 28 29 30 26 H 0.000000 27 H 1.758438 0.000000 28 H 4.172191 3.498273 0.000000 29 H 4.376140 3.283213 1.749980 0.000000 30 H 4.895912 4.375001 1.748749 1.757635 0.000000 31 H 4.033503 3.744346 6.702199 5.744383 6.796861 32 H 2.300489 2.332248 5.482926 4.914860 5.840648 33 H 3.447526 3.872483 6.490150 5.794008 6.421494 34 H 5.899958 5.495360 7.438212 6.088683 6.902974 35 H 5.836757 5.731070 7.056982 5.839745 6.209998 36 H 6.347565 5.736729 6.847444 5.332687 6.010891 37 H 5.209081 3.932384 4.470321 2.771827 4.080068 38 H 3.908163 2.371872 3.872381 2.574177 4.161871 39 H 5.093880 3.770889 5.529137 4.034456 5.504057 40 H 9.414944 9.364217 7.648000 7.093797 5.911776 41 H 9.257577 8.932143 6.798271 6.214378 5.078576 42 H 9.597773 9.255337 7.711815 6.808230 5.981768 31 32 33 34 35 31 H 0.000000 32 H 1.746884 0.000000 33 H 1.748528 1.754869 0.000000 34 H 2.690129 3.989865 3.121611 0.000000 35 H 3.703871 4.436859 3.285082 1.748369 0.000000 36 H 3.973908 4.863574 4.247399 1.741470 1.758465 37 H 4.319399 4.404315 4.921303 3.938520 4.200080 38 H 3.659068 3.282311 4.365162 4.427085 4.894547 39 H 3.159605 3.668961 4.308153 3.307923 4.255133 40 H 9.847478 9.618326 9.065168 8.352393 6.849154 41 H 9.852231 9.552576 9.301233 8.508536 7.232731 42 H 9.483848 9.487163 8.990981 7.729012 6.432729 36 37 38 39 40 36 H 0.000000 37 H 3.083948 0.000000 38 H 4.210351 1.751770 0.000000 39 H 3.211589 1.749702 1.748755 0.000000 40 H 6.982139 7.422169 8.585743 8.917343 0.000000 41 H 6.994579 6.763523 7.961946 8.415436 1.773785 42 H 6.163775 6.642442 8.054358 8.144467 1.757904 41 42 41 H 0.000000 42 H 1.769402 0.000000 Interatomic angles: C1-C2-N3=121.6223 C2-N3-C4=119.3432 N3-C4-C5=121.3166 C2-C1-C6=121.0147 C1-C6-C7=124.2114 C6-C7-Si8=106.6547 C7-Si8-C9=109.7066 C7-Si8-C10=113.7445 C9-Si8-C10=106.2215 C7-Si8-C11=108.6165 C9-Si8-C11=109.4312 C10-Si8-C11=109.0476 C6-C7-Si12=117.5711 Si8-C7-Si12=111.8177 C7-Si12-C13=108.6966 C7-Si12-C14=110.7063 C13-Si12-C14=104.8971 C7-Si12-C15=111.3562 C13-Si12-C15=112.1629 C14-Si12-C15=108.8439 C2-N3-C16=120.6875 C4-N3-C16=119.9506 C2-C1-H17=117.8742 C6-C1-H17=121.1044 C1-C2-H18=121.5061 N3-C2-H18=116.8661 N3-C4-H19=116.7123 C5-C4-H19=121.9666 C4-C5-H20=118.3767 C6-C7-H21=107.098 Si8-C7-H21=104.9503 Si12-C7-H21=107.949 Si8-C9-H22=108.6771 Si8-C9-H23=113.5324 H22-C9-H23=106.4333 Si8-C9-H24=112.6682 H22-C9-H24=106.7193 H23-C9-H24=108.41 Si8-C10-H25=107.198 Si8-C10-H26=112.2683 H25-C10-H26=106.9596 Si8-C10-H27=114.7081 H25-C10-H27=107.0466 H26-C10-H27=108.2555 Si8-C11-H28=109.2122 Si8-C11-H29=112.5811 H28-C11-H29=107.1487 Si8-C11-H30=112.6671 H28-C11-H30=107.0065 H29-C11-H30=107.9337 Si12-C13-H31=108.5498 Si12-C13-H32=115.3205 H31-C13-H32=107.2072 Si12-C13-H33=110.6694 H31-C13-H33=106.8124 H32-C13-H33=107.906 Si12-C14-H34=108.5349 Si12-C14-H35=112.0709 H34-C14-H35=106.8991 Si12-C14-H36=114.6055 H34-C14-H36=106.409 H35-C14-H36=107.9066 Si12-C15-H37=112.7296 Si12-C15-H38=113.1962 H37-C15-H38=107.3845 Si12-C15-H39=109.1086 H37-C15-H39=106.9904 H38-C15-H39=107.1042 N3-C16-H40=108.9415 N3-C16-H41=109.1368 H40-C16-H41=110.53 N3-C16-H42=108.8061 H40-C16-H42=109.213 H41-C16-H42=110.1798 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.501943 -1.155239 0.296788 2 6 0 -2.857088 -1.183999 0.466868 3 7 0 -3.645146 -0.203205 0.002145 4 6 0 -3.091108 0.830991 -0.660264 5 6 0 -1.746199 0.908824 -0.852512 6 6 0 -0.877907 -0.078015 -0.344513 7 6 0 0.606010 -0.011991 -0.652015 8 14 0 1.267413 1.680813 0.114536 9 6 0 0.795948 3.121599 -1.018330 10 6 0 3.137017 1.748474 0.299842 11 6 0 0.472665 1.926658 1.805038 12 14 0 1.699479 -1.518774 -0.119775 13 6 0 3.348948 -1.414201 -1.018496 14 6 0 0.926408 -3.149567 -0.707013 15 6 0 1.912362 -1.585157 1.751055 16 6 0 -5.120387 -0.231154 0.242749 17 1 0 -0.935124 -1.969772 0.680266 18 1 0 -3.340479 -1.997050 0.964895 19 1 0 -3.760540 1.575651 -1.035128 20 1 0 -1.361046 1.729863 -1.413995 21 1 0 0.704853 0.110509 -1.732934 22 1 0 1.482623 3.946251 -0.837478 23 1 0 -0.203113 3.507878 -0.835995 24 1 0 0.879860 2.870026 -2.073938 25 1 0 3.381514 2.710018 0.749559 26 1 0 3.647358 1.707827 -0.658200 27 1 0 3.556751 0.982002 0.940885 28 1 0 0.891691 2.816091 2.271856 29 1 0 0.657833 1.094120 2.478152 30 1 0 -0.602354 2.075680 1.744838 31 1 0 3.921136 -2.313940 -0.798114 32 1 0 3.967849 -0.568282 -0.752337 33 1 0 3.198475 -1.392854 -2.096848 34 1 0 1.725436 -3.865567 -0.888417 35 1 0 0.387726 -3.032231 -1.645304 36 1 0 0.253849 -3.614888 0.008416 37 1 0 0.963746 -1.653642 2.280045 38 1 0 2.445835 -0.728687 2.151334 39 1 0 2.487332 -2.471469 2.013024 40 1 0 -5.627452 0.089477 -0.653596 41 1 0 -5.357113 0.424978 1.067064 42 1 0 -5.415462 -1.241441 0.475095 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5701678 0.3079986 0.2349350 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1427.9217845421 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.66431719 A.U. after 11 cycles Convg = 0.3156D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000686641 -0.011341172 -0.000858710 2 6 0.000091401 0.000310838 0.000055568 3 7 -0.000420913 -0.001561408 -0.000111499 4 6 0.000057260 0.000299767 -0.000014092 5 6 0.000048753 0.000262427 0.000105826 6 6 0.001771229 0.022268184 0.001372610 7 6 -0.001318285 -0.018834419 -0.001018894 8 14 -0.000035062 0.000031036 -0.000130947 9 6 -0.000017989 -0.000005342 0.000041981 10 6 0.000007064 -0.000000038 -0.000016814 11 6 -0.000033838 0.000026856 0.000012204 12 14 0.000491704 0.007920444 0.000581758 13 6 -0.000032140 -0.000000544 -0.000017129 14 6 -0.000015690 -0.000005826 -0.000014821 15 6 0.000030729 -0.000018705 0.000001671 16 6 0.000222312 0.000965026 0.000063142 17 1 -0.000043573 -0.000050207 -0.000051255 18 1 0.000028348 -0.000111726 -0.000041811 19 1 0.000031013 -0.000089721 0.000073794 20 1 0.000000611 -0.000024954 -0.000008677 21 1 -0.000158479 0.000086101 0.000015869 22 1 0.000009859 -0.000009748 0.000023788 23 1 -0.000065382 0.000019307 0.000064098 24 1 0.000005057 -0.000007094 -0.000034637 25 1 -0.000007366 0.000006703 -0.000004985 26 1 0.000002626 -0.000000452 -0.000012193 27 1 -0.000000668 0.000017726 -0.000011000 28 1 0.000013907 -0.000002023 0.000018100 29 1 -0.000001209 -0.000002191 -0.000008448 30 1 -0.000026527 0.000024012 0.000023962 31 1 0.000011499 0.000043368 -0.000008721 32 1 0.000017264 -0.000022663 0.000007994 33 1 0.000015930 -0.000028956 0.000000491 34 1 0.000004680 0.000021742 -0.000008391 35 1 -0.000003611 -0.000013012 0.000005367 36 1 -0.000007048 -0.000012827 -0.000015597 37 1 -0.000032341 -0.000004377 -0.000016422 38 1 0.000029536 -0.000024552 -0.000039310 39 1 0.000012033 0.000028687 -0.000009670 40 1 0.000283593 -0.000113381 0.000023393 41 1 -0.000092314 0.000235006 -0.000112677 42 1 -0.000187332 -0.000281890 0.000075082 ------------------------------------------------------------------- Cartesian Forces: Max 0.022268184 RMS 0.002894792 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000108( 1) 3 N 2 0.000001( 2) 1 0.000194( 42) 4 C 3 0.000049( 3) 2 0.000728( 43) 1 0.001494( 82) 0 5 C 4 -0.000096( 4) 3 0.000129( 44) 2 0.000522( 83) 0 6 C 1 -0.000113( 5) 2 0.000120( 45) 3 0.000248( 84) 0 7 C 6 -0.000122( 6) 1 -0.000176( 46) 2 0.000097( 85) 0 8 Si 7 -0.000147( 7) 6 -0.000362( 47) 1 0.000402( 86) 0 9 C 8 -0.000052( 8) 7 -0.000232( 48) 6 0.000376( 87) 0 10 C 8 0.000039( 9) 7 -0.000088( 49) 6 0.000102( 88) 0 11 C 8 0.000001( 10) 7 -0.000332( 50) 6 0.000007( 89) 0 12 Si 7 0.000002( 11) 6 0.000515( 51) 1 0.025660( 90) 0 13 C 12 0.000016( 12) 7 -0.000123( 52) 6 0.000111( 91) 0 14 C 12 -0.000008( 13) 7 0.000134( 53) 6 -0.000039( 92) 0 15 C 12 -0.000005( 14) 7 0.000101( 54) 6 -0.000308( 93) 0 16 C 3 0.000019( 15) 2 0.000852( 55) 1 -0.001585( 94) 0 17 H 1 0.000062( 16) 2 0.000051( 56) 3 -0.000090( 95) 0 18 H 2 -0.000047( 17) 1 -0.000040( 57) 6 0.000192( 96) 0 19 H 4 0.000065( 18) 3 -0.000088( 58) 2 0.000165( 97) 0 20 H 5 0.000003( 19) 4 0.000017( 59) 3 0.000044( 98) 0 21 H 7 -0.000025( 20) 6 -0.000027( 60) 1 -0.000353( 99) 0 22 H 9 -0.000004( 21) 8 0.000028( 61) 7 -0.000046( 100) 0 23 H 9 0.000035( 22) 8 -0.000144( 62) 7 -0.000096( 101) 0 24 H 9 0.000001( 23) 8 -0.000005( 63) 7 -0.000068( 102) 0 25 H 10 -0.000009( 24) 8 0.000015( 64) 7 0.000002( 103) 0 26 H 10 0.000008( 25) 8 0.000020( 65) 7 0.000005( 104) 0 27 H 10 0.000000( 26) 8 0.000016( 66) 7 0.000036( 105) 0 28 H 11 0.000002( 27) 8 0.000014( 67) 7 0.000042( 106) 0 29 H 11 0.000002( 28) 8 -0.000007( 68) 7 0.000015( 107) 0 30 H 11 0.000019( 29) 8 -0.000014( 69) 7 0.000072( 108) 0 31 H 13 0.000002( 30) 12 0.000050( 70) 7 0.000076( 109) 0 32 H 13 0.000019( 31) 12 -0.000043( 71) 7 -0.000015( 110) 0 33 H 13 -0.000017( 32) 12 0.000000( 72) 7 0.000055( 111) 0 34 H 14 0.000012( 33) 12 0.000013( 73) 7 -0.000038( 112) 0 35 H 14 -0.000010( 34) 12 -0.000004( 74) 7 -0.000020( 113) 0 36 H 14 -0.000003( 35) 12 -0.000023( 75) 7 -0.000034( 114) 0 37 H 15 -0.000007( 36) 12 0.000051( 76) 7 0.000049( 115) 0 38 H 15 0.000050( 37) 12 -0.000033( 77) 7 -0.000028( 116) 0 39 H 15 -0.000002( 38) 12 -0.000066( 78) 7 0.000011( 117) 0 40 H 16 0.000136( 39) 3 -0.000046( 79) 2 -0.000527( 118) 0 41 H 16 -0.000270( 40) 3 -0.000065( 80) 2 -0.000092( 119) 0 42 H 16 0.000108( 41) 3 0.000113( 81) 2 0.000626( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.025659983 RMS 0.002357779 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 35 out of a maximum of 130 on scan point 20 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 33 34 35 Trust test= 4.98D-01 RLast= 3.62D-01 DXMaxT set to 2.00D-01 Eigenvalues --- 0.00012 0.00199 0.00253 0.00321 0.00546 Eigenvalues --- 0.00799 0.01687 0.03632 0.04121 0.04215 Eigenvalues --- 0.05485 0.06651 0.07841 0.07995 0.08105 Eigenvalues --- 0.08219 0.08322 0.08396 0.08510 0.08955 Eigenvalues --- 0.09150 0.09291 0.09585 0.09739 0.10035 Eigenvalues --- 0.10701 0.11809 0.13116 0.13844 0.16196 Eigenvalues --- 0.17258 0.17803 0.18321 0.18518 0.18756 Eigenvalues --- 0.18958 0.19594 0.19904 0.20048 0.20198 Eigenvalues --- 0.20674 0.21796 0.22054 0.22764 0.23272 Eigenvalues --- 0.23633 0.24513 0.27148 0.28438 0.29526 Eigenvalues --- 0.30043 0.30193 0.30373 0.30750 0.31204 Eigenvalues --- 0.31728 0.31766 0.32014 0.32517 0.32720 Eigenvalues --- 0.33150 0.33351 0.33395 0.33730 0.33931 Eigenvalues --- 0.34158 0.34266 0.34730 0.35117 0.35187 Eigenvalues --- 0.35686 0.36403 0.36625 0.37472 0.37623 Eigenvalues --- 0.38190 0.38398 0.38414 0.38430 0.38466 Eigenvalues --- 0.38500 0.38529 0.38564 0.38625 0.38641 Eigenvalues --- 0.38694 0.38877 0.39140 0.39290 0.39414 Eigenvalues --- 0.39561 0.39999 0.40220 0.40631 0.40833 Eigenvalues --- 0.41177 0.41256 0.41308 0.41387 0.41612 Eigenvalues --- 0.43371 0.44761 0.46814 0.47275 0.49134 Eigenvalues --- 0.51386 0.51789 0.54091 0.56301 0.58337 Eigenvalues --- 0.61628 0.68762 0.74537 0.79340 0.83968 Eigenvalues --- 1.16577 2.15775 3.50441 24.157771000.00000 RFO step: Lambda=-3.14868766D-05. Quartic linear search produced a step of -0.20470. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.58151 0.00011 -0.00033 0.00112 0.00079 2.58230 r2 2.53460 0.00000 0.00043 -0.00150 -0.00107 2.53353 r3 2.54609 0.00005 -0.00045 0.00145 0.00100 2.54708 r4 2.57155 -0.00010 0.00033 -0.00108 -0.00075 2.57081 r5 2.64636 -0.00011 0.00039 -0.00125 -0.00086 2.64550 r6 2.86649 -0.00012 -0.00002 -0.00008 -0.00010 2.86639 r7 3.72743 -0.00015 -0.00008 0.00014 0.00005 3.72748 r8 3.57629 -0.00005 0.00002 -0.00013 -0.00010 3.57619 r9 3.55265 0.00004 -0.00005 0.00016 0.00011 3.55276 r10 3.56045 0.00000 -0.00002 0.00009 0.00006 3.56051 r11 3.65912 0.00000 0.00006 -0.00019 -0.00013 3.65899 r12 3.55519 0.00002 0.00002 0.00009 0.00010 3.55529 r13 3.58649 -0.00001 0.00006 -0.00023 -0.00017 3.58632 r14 3.56038 -0.00001 -0.00002 -0.00004 -0.00005 3.56033 r15 2.82513 0.00002 0.00004 -0.00001 0.00003 2.82516 r16 2.01041 0.00006 0.00001 0.00003 0.00005 2.01046 r17 2.02011 -0.00005 0.00010 -0.00033 -0.00023 2.01988 r18 2.02049 0.00006 -0.00010 0.00037 0.00027 2.02076 r19 2.01565 0.00000 -0.00002 0.00001 -0.00001 2.01564 r20 2.06419 -0.00003 0.00001 -0.00004 -0.00004 2.06415 r21 2.05649 0.00000 0.00000 0.00000 0.00000 2.05648 r22 2.05327 0.00004 0.00000 -0.00001 -0.00001 2.05327 r23 2.05680 0.00000 0.00000 -0.00001 -0.00001 2.05679 r24 2.05849 -0.00001 0.00000 -0.00001 -0.00001 2.05848 r25 2.05272 0.00001 0.00001 -0.00002 -0.00001 2.05271 r26 2.04806 0.00000 0.00000 0.00003 0.00003 2.04809 r27 2.05676 0.00000 0.00001 -0.00001 0.00000 2.05676 r28 2.05319 0.00000 -0.00002 -0.00001 -0.00003 2.05317 r29 2.05407 0.00002 0.00002 -0.00001 0.00001 2.05408 r30 2.05754 0.00000 -0.00001 0.00001 -0.00001 2.05754 r31 2.04358 0.00002 0.00004 -0.00008 -0.00004 2.04354 r32 2.05793 -0.00002 0.00000 -0.00002 -0.00001 2.05791 r33 2.05625 0.00001 -0.00003 0.00009 0.00006 2.05631 r34 2.05654 -0.00001 0.00000 -0.00001 -0.00001 2.05653 r35 2.05337 0.00000 0.00003 -0.00010 -0.00007 2.05331 r36 2.05659 -0.00001 0.00000 -0.00003 -0.00003 2.05655 r37 2.05134 0.00005 -0.00001 0.00010 0.00008 2.05142 r38 2.05691 0.00000 0.00001 -0.00001 0.00000 2.05691 r39 2.03824 0.00014 -0.00016 0.00067 0.00051 2.03875 r40 2.04059 -0.00027 -0.00003 -0.00040 -0.00043 2.04016 r41 2.03682 0.00011 0.00018 -0.00032 -0.00014 2.03668 a1 2.12271 0.00019 0.00000 -0.00009 -0.00010 2.12261 a2 2.08293 0.00073 -0.00001 0.00015 0.00014 2.08307 a3 2.11737 0.00013 0.00002 -0.00003 -0.00001 2.11736 a4 2.11211 0.00012 -0.00003 0.00008 0.00005 2.11215 a5 2.16790 -0.00018 -0.00022 0.00024 0.00002 2.16791 a6 1.86148 -0.00036 -0.00001 -0.00029 -0.00029 1.86118 a7 1.91474 -0.00023 0.00006 0.00011 0.00017 1.91491 a8 1.98522 -0.00009 -0.00019 0.00066 0.00048 1.98569 a9 1.89571 -0.00033 0.00004 -0.00053 -0.00050 1.89522 a10 2.05200 0.00052 0.00023 -0.00005 0.00018 2.05218 a11 1.89711 -0.00012 -0.00020 -0.00030 -0.00050 1.89661 a12 1.93219 0.00013 -0.00016 0.00079 0.00064 1.93283 a13 1.94353 0.00010 0.00030 -0.00034 -0.00004 1.94349 a14 2.10639 0.00085 -0.00170 0.00591 0.00420 2.11060 a15 2.05729 0.00005 0.00011 -0.00026 -0.00015 2.05714 a16 2.12068 -0.00004 0.00027 -0.00076 -0.00049 2.12019 a17 2.03701 -0.00009 0.00027 -0.00104 -0.00077 2.03624 a18 2.06606 0.00002 -0.00013 0.00048 0.00035 2.06642 a19 1.86921 -0.00003 -0.00001 -0.00012 -0.00013 1.86908 a20 1.89677 0.00003 0.00000 0.00011 0.00011 1.89688 a21 1.98151 -0.00014 -0.00018 0.00003 -0.00015 1.98137 a22 1.96643 0.00000 0.00011 -0.00009 0.00002 1.96645 a23 1.87096 0.00001 0.00007 -0.00002 0.00005 1.87101 a24 1.95945 0.00002 0.00002 -0.00002 0.00000 1.95945 a25 2.00203 0.00002 -0.00011 0.00014 0.00003 2.00206 a26 1.90611 0.00001 -0.00003 0.00009 0.00006 1.90617 a27 1.96491 -0.00001 0.00008 -0.00002 0.00006 1.96497 a28 1.96641 -0.00001 -0.00003 -0.00001 -0.00005 1.96636 a29 1.89455 0.00005 -0.00008 0.00068 0.00060 1.89516 a30 2.01272 -0.00004 -0.00023 0.00027 0.00004 2.01276 a31 1.93155 0.00000 0.00032 -0.00087 -0.00055 1.93099 a32 1.89429 0.00001 0.00010 -0.00029 -0.00019 1.89410 a33 1.95601 0.00000 0.00017 -0.00043 -0.00026 1.95575 a34 2.00024 -0.00002 -0.00030 0.00075 0.00045 2.00069 a35 1.96750 0.00005 0.00003 0.00027 0.00030 1.96780 a36 1.97565 -0.00003 0.00005 -0.00023 -0.00018 1.97547 a37 1.90430 -0.00007 -0.00011 -0.00011 -0.00022 1.90408 a38 1.90139 -0.00005 -0.00028 0.00142 0.00115 1.90253 a39 1.90480 -0.00007 0.00002 -0.00120 -0.00118 1.90361 a40 1.89902 0.00011 0.00026 -0.00030 -0.00004 1.89898 d1 0.01119 0.00149 0.00015 0.00018 0.00033 0.01152 d2 -0.01469 0.00052 -0.00010 -0.00055 -0.00066 -0.01535 d3 0.02758 0.00025 -0.00009 0.00042 0.00033 0.02791 d4 3.21386 0.00010 -0.00004 -0.00034 -0.00039 3.21347 d6 4.91995 0.00038 0.00137 -0.00034 0.00102 4.92097 d7 2.84652 0.00010 0.00135 -0.00096 0.00040 2.84692 d8 0.72371 0.00001 0.00121 -0.00080 0.00041 0.72412 d10 2.86874 0.00011 -0.00047 0.00061 0.00015 2.86889 d11 0.86663 -0.00004 -0.00075 0.00127 0.00052 0.86715 d12 5.03386 -0.00031 -0.00073 0.00081 0.00007 5.03393 d13 3.18025 -0.00159 -0.00117 -0.01419 -0.01536 3.16489 d14 3.15303 -0.00009 -0.00014 -0.00086 -0.00100 3.15203 d15 3.15373 0.00019 -0.00005 0.00093 0.00088 3.15461 d16 3.11371 0.00016 -0.00003 -0.00026 -0.00029 3.11342 d17 3.10346 0.00004 0.00006 0.00092 0.00098 3.10444 d18 8.40592 -0.00035 -0.00009 -0.00018 -0.00027 8.40565 d19 3.54995 -0.00005 0.00026 -0.00280 -0.00254 3.54741 d20 1.48655 -0.00010 0.00036 -0.00286 -0.00250 1.48405 d21 5.61036 -0.00007 0.00032 -0.00270 -0.00238 5.60798 d22 3.16395 0.00000 -0.00124 0.00297 0.00173 3.16568 d23 1.11888 0.00000 -0.00136 0.00313 0.00177 1.12065 d24 5.23564 0.00004 -0.00129 0.00317 0.00188 5.23752 d25 3.06201 0.00004 0.00172 -0.00181 -0.00010 3.06191 d26 0.98703 0.00001 0.00169 -0.00190 -0.00021 0.98683 d27 5.13482 0.00007 0.00165 -0.00175 -0.00010 5.13472 d28 3.24231 0.00008 0.00368 -0.00952 -0.00584 3.23648 d29 1.14333 -0.00002 0.00397 -0.01055 -0.00658 1.13675 d30 5.28287 0.00005 0.00385 -0.00972 -0.00586 5.27701 d31 2.61898 -0.00004 -0.00228 0.00769 0.00541 2.62439 d32 0.56255 -0.00002 -0.00245 0.00817 0.00573 0.56827 d33 4.69185 -0.00003 -0.00243 0.00813 0.00570 4.69755 d34 1.01892 0.00005 -0.00025 0.00098 0.00072 1.01965 d35 -1.11277 -0.00003 -0.00033 0.00078 0.00045 -1.11232 d36 3.09085 0.00001 -0.00029 0.00106 0.00077 3.09162 d37 -2.42976 -0.00053 -0.04295 0.10854 0.06559 -2.36417 d38 1.74564 -0.00009 -0.04164 0.10683 0.06519 1.81083 d39 -0.35327 0.00063 -0.04274 0.11246 0.06973 -0.28355 d5 10.35977 0.00040 -0.00010 0.00049 0.00040 10.36016 d9 6.28319 0.02566 0.00000 0.00000 0.00000 6.28319 Item Value Threshold Converged? Maximum Force 0.001585 0.002500 YES RMS Force 0.000270 0.001667 YES Maximum Displacement 0.069726 0.010000 NO RMS Displacement 0.010770 0.006667 NO Predicted change in Energy=-1.669413D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.366495( 1) 3 3 N 2 1.340686( 2) 1 121.617( 42) 4 4 C 3 1.347859( 3) 2 119.351( 43) 1 0.660( 82) 0 5 5 C 4 1.360412( 4) 3 121.316( 44) 2 -0.879( 83) 0 6 6 C 1 1.399937( 5) 2 121.017( 45) 3 1.599( 84) 0 7 7 C 6 1.516827( 6) 1 124.212( 46) 2 184.118( 85) 0 8 8 Si 7 1.972499( 7) 6 106.638( 47) 1 593.594( 86) 0 9 9 C 8 1.892439( 8) 7 109.716( 48) 6 281.951( 87) 0 10 10 C 8 1.880040( 9) 7 113.772( 49) 6 163.116( 88) 0 11 11 C 8 1.884141( 10) 7 108.588( 50) 6 41.489( 89) 0 12 12 Si 7 1.936257( 11) 6 117.581( 51) 1 360.000( 90) 0 13 13 C 12 1.881380( 12) 7 108.668( 52) 6 164.375( 91) 0 14 14 C 12 1.897797( 13) 7 110.743( 53) 6 49.684( 92) 0 15 15 C 12 1.884044( 14) 7 111.354( 54) 6 288.423( 93) 0 16 16 C 3 1.495009( 15) 2 120.928( 55) 1 181.335( 94) 0 17 17 H 1 1.063887( 16) 2 117.866( 56) 3 180.598( 95) 0 18 18 H 2 1.068875( 17) 1 121.478( 57) 6 180.746( 96) 0 19 19 H 4 1.069341( 18) 3 116.668( 58) 2 178.386( 97) 0 20 20 H 5 1.066630( 19) 4 118.397( 59) 3 177.871( 98) 0 21 21 H 7 1.092301( 20) 6 107.091( 60) 1 481.608( 99) 0 22 22 H 9 1.088245( 21) 8 108.683( 61) 7 203.252(100) 0 23 23 H 9 1.086541( 22) 8 113.524( 62) 7 85.030(101) 0 24 24 H 9 1.088406( 23) 8 112.669( 63) 7 321.314(102) 0 25 25 H 10 1.089301( 24) 8 107.201( 64) 7 181.380(103) 0 26 26 H 10 1.086249( 25) 8 112.268( 65) 7 64.208(104) 0 27 27 H 10 1.083802( 26) 8 114.710( 66) 7 300.088(105) 0 28 28 H 11 1.088391( 27) 8 109.215( 67) 7 175.435(106) 0 29 29 H 11 1.086489( 28) 8 112.584( 68) 7 56.541(107) 0 30 30 H 11 1.086972( 29) 8 112.664( 69) 7 294.198(108) 0 31 31 H 13 1.088803( 30) 12 108.584( 70) 7 185.436(109) 0 32 32 H 13 1.081396( 31) 12 115.323( 71) 7 65.131(110) 0 33 33 H 13 1.089001( 32) 12 110.638( 72) 7 302.350(111) 0 34 34 H 14 1.088155( 33) 12 108.524( 73) 7 150.367(112) 0 35 35 H 14 1.088267( 34) 12 112.056( 74) 7 32.560(113) 0 36 36 H 14 1.086565( 35) 12 114.631( 75) 7 269.150(114) 0 37 37 H 15 1.088281( 36) 12 112.747( 76) 7 58.421(115) 0 38 38 H 15 1.085567( 37) 12 113.186( 77) 7 -63.731(116) 0 39 39 H 15 1.088469( 38) 12 109.096( 78) 7 177.137(117) 0 40 40 H 16 1.078859( 39) 3 109.007( 79) 2 -135.457(118) 0 41 41 H 16 1.079609( 40) 3 109.069( 80) 2 103.753(119) 0 42 42 H 16 1.077766( 41) 3 108.804( 81) 2 -16.246(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.366495 3 7 0 1.141694 0.000000 2.069329 4 6 0 2.320149 0.013531 1.415277 5 6 0 2.374492 0.009353 0.055957 6 6 0 1.199294 -0.033487 -0.721386 7 6 0 1.287978 0.054154 -2.233080 8 14 0 2.339788 -1.504691 -2.828437 9 6 0 4.180925 -1.184019 -2.530598 10 6 0 2.162152 -1.883458 -4.661339 11 6 0 1.797513 -3.010347 -1.833989 12 14 0 -0.369264 0.223016 -3.220057 13 6 0 0.027131 0.787378 -4.970473 14 6 0 -1.445965 1.606924 -2.494008 15 6 0 -1.348877 -1.386150 -3.196345 16 6 0 1.123913 -0.029872 3.563934 17 1 0 -0.940474 0.009817 -0.497260 18 1 0 -0.911477 0.013580 1.924633 19 1 0 3.203189 0.039872 2.017803 20 1 0 3.331091 0.055417 -0.413614 21 1 0 1.909510 0.920997 -2.468461 22 1 0 4.758020 -1.814395 -3.204294 23 1 0 4.506832 -1.430904 -1.523918 24 1 0 4.467141 -0.155416 -2.741982 25 1 0 2.761713 -2.769402 -4.866783 26 1 0 2.552074 -1.085143 -5.286311 27 1 0 1.150588 -2.102776 -4.982686 28 1 0 2.313126 -3.892271 -2.209419 29 1 0 0.731447 -3.203077 -1.916556 30 1 0 2.041310 -2.924937 -0.778159 31 1 0 -0.908466 0.975190 -5.494759 32 1 0 0.592406 0.083981 -5.566387 33 1 0 0.574262 1.728840 -4.955574 34 1 0 -2.049229 2.031370 -3.294007 35 1 0 -0.847318 2.418346 -2.084690 36 1 0 -2.140928 1.283277 -1.724007 37 1 0 -1.590192 -1.717062 -2.188070 38 1 0 -0.837777 -2.205024 -3.693012 39 1 0 -2.293219 -1.235845 -3.716335 40 1 0 1.837896 0.687117 3.938223 41 1 0 1.374362 -1.024859 3.899838 42 1 0 0.136933 0.236809 3.905010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366495 0.000000 3 N 2.363384 1.340686 0.000000 4 C 2.717772 2.320702 1.347859 0.000000 5 C 2.375170 2.712160 2.360836 1.360412 0.000000 6 C 1.399937 2.408044 2.791510 2.413267 1.409677 7 C 2.578462 3.823448 4.305235 3.791772 2.534207 8 Si 3.967210 5.033503 5.261904 4.507160 3.257800 9 C 5.028515 5.836898 5.638986 4.523996 3.373071 10 C 5.472696 6.675111 7.063331 6.367793 5.087308 11 C 3.956862 4.747245 4.972743 4.469308 3.608793 12 Si 3.248824 4.606794 5.505482 5.363128 4.278565 13 C 5.032525 6.385755 7.170846 6.828951 5.601824 14 C 3.300469 4.424534 5.486550 5.657299 4.863173 15 C 3.735974 4.955844 5.987627 6.057055 5.136962 16 C 3.737071 2.468362 1.495009 2.459592 3.724432 17 H 1.063887 2.087623 3.304981 3.780142 3.360811 18 H 2.129598 1.068875 2.058308 3.271521 3.780154 19 H 3.785966 3.268977 2.062524 1.069341 2.129908 20 H 3.357129 3.777304 3.310821 2.090120 1.066630 21 H 3.253885 4.381935 4.693540 4.009431 2.723966 22 H 6.016501 6.842726 6.646874 5.533982 4.431308 23 H 4.968033 5.541977 5.126702 3.937873 3.019474 24 H 5.243851 6.071168 5.850766 4.681978 3.497826 25 H 6.243574 7.358696 7.642231 6.885054 5.666109 26 H 5.969565 7.207666 7.567836 6.795009 5.456123 27 H 5.529257 6.786577 7.358849 6.839632 5.598835 28 H 5.038041 5.769531 5.901670 5.328579 4.512024 29 H 3.803670 4.644690 5.129843 4.896085 4.112191 30 H 3.650717 4.161940 4.180042 3.677432 3.068683 31 H 5.654086 6.989500 7.897441 7.687480 6.520821 32 H 5.598452 6.958653 7.655908 7.192614 5.898488 33 H 5.279809 6.579303 7.256730 6.824819 5.595794 34 H 4.379074 5.481431 6.563065 6.733536 5.905940 35 H 3.303374 4.298491 5.201965 5.297712 4.556938 36 H 3.033574 3.972603 5.178011 5.600765 5.017985 37 H 3.203851 4.255813 5.341998 5.591943 4.871846 38 H 4.382048 5.582349 6.479584 6.402273 5.410814 39 H 4.538427 5.711509 6.841042 7.012671 6.129294 40 H 4.399953 3.234776 2.109406 2.655474 3.977347 41 H 4.260040 3.058927 2.110743 2.854087 4.104300 42 H 3.914580 2.553211 2.106027 3.318894 4.457984 6 7 8 9 10 6 C 0.000000 7 C 1.516827 0.000000 8 Si 2.811553 1.972499 0.000000 9 C 3.672479 3.160812 1.892439 0.000000 10 C 4.457883 3.227223 1.880040 3.017402 0.000000 11 C 3.233798 3.132102 1.884141 3.082433 3.065412 12 Si 2.961338 1.936257 3.236866 4.812414 3.594801 13 C 4.483584 3.101722 3.897472 5.205133 3.433256 14 C 3.581973 3.154936 4.911814 6.281130 5.467961 15 C 3.801091 3.155212 3.708862 5.573400 3.836776 16 C 4.285984 5.799943 6.672020 6.915252 8.495225 17 H 2.151910 2.825073 4.299796 5.638125 5.527236 18 H 3.385112 4.703810 5.955463 6.871382 7.511390 19 H 3.394721 4.662428 5.159183 4.810596 7.028079 20 H 2.155734 2.735830 3.041050 2.596159 4.813400 21 H 2.113698 1.092301 2.489715 3.097464 3.568965 22 H 4.690522 4.059054 2.466786 1.088245 2.977630 23 H 3.679218 3.615153 2.530473 1.086541 3.942808 24 H 3.844022 3.226450 2.520645 1.088406 3.461653 25 H 5.206794 4.132887 2.435646 3.159962 1.089301 26 H 4.875914 3.495448 2.502445 3.202637 1.086249 27 H 4.737405 3.497365 2.532330 4.004971 1.083802 28 H 4.283116 4.077470 2.466664 3.305519 3.173332 29 H 3.419593 3.319559 2.510538 4.043828 3.364840 30 H 3.012092 3.399895 2.511936 3.267995 4.022234 31 H 5.314619 4.038716 4.879574 6.272985 4.277284 32 H 4.884276 3.405239 3.615743 4.868399 2.674702 33 H 4.628694 3.275048 4.254118 5.231948 3.956851 34 H 4.629786 4.021430 5.655436 7.052400 5.910263 35 H 3.472564 3.189187 5.108916 6.201541 5.848209 36 H 3.727760 3.677947 5.391599 6.834030 6.096936 37 H 3.573068 3.379807 3.987469 5.805795 4.497203 38 H 4.206637 3.428429 3.366731 5.251765 3.168697 39 H 4.755317 4.085232 4.724976 6.582037 4.600301 40 H 4.758050 6.228003 7.130470 7.129978 8.981396 41 H 4.729607 6.227713 6.814101 7.018023 8.640114 42 H 4.754494 6.247753 7.295526 7.732379 9.054247 11 12 13 14 15 11 C 0.000000 12 Si 4.131676 0.000000 13 C 5.233976 1.881380 0.000000 14 C 5.681106 1.897797 2.995755 0.000000 15 C 3.793916 1.884044 3.124925 3.075906 0.000000 16 C 6.202785 6.950976 8.643317 6.781006 7.324995 17 H 4.290083 2.790226 4.642252 2.606392 3.066037 18 H 5.532630 5.177422 7.001589 4.727454 5.326818 19 H 5.110387 6.342802 7.712465 6.665337 7.066978 20 H 3.710557 4.647240 5.675992 5.436495 5.632389 21 H 3.983787 2.498977 3.133891 3.424962 4.058304 22 H 3.474570 5.517276 5.680662 7.120348 6.121899 23 H 3.151380 5.421130 6.071840 6.753167 6.090020 24 H 4.012729 4.874688 5.056553 6.175124 5.962149 25 H 3.191485 4.633496 4.487691 6.518193 4.647655 26 H 4.024214 3.809843 3.159339 5.570323 4.435761 27 H 3.340133 3.290307 3.100854 5.166960 3.154661 28 H 1.088391 5.015196 5.894770 6.667301 4.545869 29 H 1.086489 3.827375 5.074072 5.311374 3.044147 30 H 1.086972 4.656537 5.950941 5.970175 4.439466 31 H 6.050460 2.455764 1.088803 3.113278 3.324544 32 H 4.995792 2.539568 1.081396 3.989214 3.398082 33 H 5.805216 2.483901 1.089001 3.186767 4.061590 34 H 6.507533 2.469392 2.944372 1.088155 3.489911 35 H 6.043897 2.517353 3.428186 1.088267 3.995188 36 H 5.827402 2.549727 3.935218 1.086565 3.149756 37 H 3.643419 2.513875 4.077956 3.341150 1.088281 38 H 3.324044 2.517652 3.366667 4.042085 1.085567 39 H 4.840060 2.464990 3.324202 3.208311 1.088469 40 H 6.855020 7.505192 9.091413 7.280342 8.084307 41 H 6.082598 7.435747 9.153232 7.467382 7.609362 42 H 6.799828 7.143039 8.893222 6.732772 7.434439 16 17 18 19 20 16 C 0.000000 17 H 4.555937 0.000000 18 H 2.613810 2.422069 0.000000 19 H 2.592060 4.847307 4.115804 0.000000 20 H 4.549703 4.272628 4.844433 2.434829 0.000000 21 H 6.157199 3.583057 5.299118 4.751479 2.644336 22 H 7.886708 6.567239 7.860698 5.755528 3.649687 23 H 6.268435 5.727378 6.583093 4.050489 2.196427 24 H 7.138453 5.857336 7.122878 4.928617 2.599299 25 H 9.014677 6.365767 8.207353 7.448788 5.304197 26 H 9.026632 6.027590 8.074720 7.418874 5.064673 27 H 8.794450 5.380952 7.512798 7.603352 5.503527 28 H 7.047266 5.361315 6.537899 5.841521 4.454818 29 H 6.345000 3.890041 5.272648 5.666163 4.431113 30 H 5.298754 4.193176 4.965775 4.237624 3.267864 31 H 9.338128 5.089987 7.481450 8.615052 6.681157 32 H 9.146487 5.296346 7.640812 8.021102 5.835433 33 H 8.716490 5.012588 7.244777 7.641457 5.570445 34 H 7.832554 3.624612 5.709656 7.731060 6.414741 35 H 6.464246 2.886109 4.675649 6.236521 5.082817 36 H 6.351839 2.137217 4.054166 6.641293 5.759146 37 H 6.580161 2.502615 4.513325 6.614581 5.523531 38 H 7.825777 3.889589 6.040329 7.347270 5.765718 39 H 8.132250 3.707296 5.940607 8.044768 6.648924 40 H 1.078859 5.277460 3.473794 2.443556 4.644046 41 H 1.079609 5.075775 3.194503 2.832016 4.858154 42 H 1.077766 4.537875 2.251863 3.605864 5.374576 21 22 23 24 25 21 H 0.000000 22 H 4.017191 0.000000 23 H 3.629006 1.741787 0.000000 24 H 2.788360 1.746583 1.764122 0.000000 25 H 4.482994 2.767879 4.001470 3.775737 0.000000 26 H 3.518205 3.119744 4.253966 3.317452 1.748336 27 H 4.005058 4.032296 4.866093 4.451123 1.747440 28 H 4.837102 3.359294 3.367578 4.345974 2.919529 29 H 4.324398 4.449719 4.189068 4.891317 3.607477 30 H 4.203058 3.807879 2.977766 4.172709 4.154517 31 H 4.135506 6.718414 7.133185 6.144364 5.280771 32 H 3.468791 5.151277 5.827449 4.800849 3.652004 33 H 2.936193 5.755461 6.101259 4.858490 5.002700 34 H 4.193575 7.818989 7.622499 6.895640 6.976116 35 H 3.160607 7.112624 6.618015 5.941360 6.904917 36 H 4.134187 7.705991 7.183281 6.839056 7.094866 37 H 4.391570 6.429773 6.139763 6.279876 5.217470 38 H 4.338101 5.630665 5.819715 5.766066 3.827870 39 H 4.885908 7.093440 7.147408 6.915141 5.406262 40 H 6.411352 8.111734 6.437719 7.228273 9.504162 41 H 6.680417 7.908299 6.276494 7.378007 9.045542 42 H 6.650660 8.723765 7.165930 7.942735 9.636967 26 27 28 29 30 26 H 0.000000 27 H 1.758388 0.000000 28 H 4.171849 3.499257 0.000000 29 H 4.376708 3.284432 1.749990 0.000000 30 H 4.895830 4.375772 1.748749 1.757569 0.000000 31 H 4.032836 3.738422 6.698081 5.740277 6.794004 32 H 2.299042 2.331133 5.480939 4.913792 5.837811 33 H 3.455377 3.874812 6.493220 5.795183 6.423447 34 H 5.903721 5.493781 7.436128 6.085144 6.901230 35 H 5.837866 5.729795 7.058884 5.841333 6.213040 36 H 6.350093 5.737457 6.845474 5.330571 6.007895 37 H 5.211217 3.933259 4.468543 2.769832 4.078556 38 H 3.909454 2.372195 3.869889 2.571842 4.159782 39 H 5.095528 3.770281 5.526827 4.032099 5.502187 40 H 9.420349 9.372220 7.680504 7.115917 5.944121 41 H 9.261532 8.950487 6.813689 6.244071 5.093013 42 H 9.594835 9.246205 7.692292 6.787997 5.962832 31 32 33 34 35 31 H 0.000000 32 H 1.746998 0.000000 33 H 1.748482 1.754704 0.000000 34 H 2.694469 3.991775 3.120101 0.000000 35 H 3.703378 4.432187 3.276932 1.748367 0.000000 36 H 3.979001 4.865522 4.244267 1.741537 1.758380 37 H 4.318236 4.406871 4.921197 3.935042 4.202874 38 H 3.655824 3.285499 4.366143 4.424235 4.895134 39 H 3.157374 3.673073 4.306683 3.303420 4.255115 40 H 9.828868 9.604824 9.043317 8.319971 6.817845 41 H 9.872688 9.562971 9.308133 8.533049 7.253006 42 H 9.486503 9.483574 8.995964 7.734702 6.450145 36 37 38 39 40 36 H 0.000000 37 H 3.085563 0.000000 38 H 4.212294 1.751881 0.000000 39 H 3.215360 1.749689 1.748761 0.000000 40 H 6.946027 7.420467 8.588332 8.908207 0.000000 41 H 7.022278 6.806640 7.996107 8.455872 1.774034 42 H 6.161946 6.627684 8.040059 8.133835 1.759873 41 42 41 H 0.000000 42 H 1.767219 0.000000 Interatomic angles: C1-C2-N3=121.6167 C2-N3-C4=119.3511 N3-C4-C5=121.316 C2-C1-C6=121.0174 C1-C6-C7=124.2123 C6-C7-Si8=106.6379 C7-Si8-C9=109.7164 C7-Si8-C10=113.7719 C9-Si8-C10=106.2303 C7-Si8-C11=108.588 C9-Si8-C11=109.4116 C10-Si8-C11=109.0489 C6-C7-Si12=117.5813 Si8-C7-Si12=111.8061 C7-Si12-C13=108.6678 C7-Si12-C14=110.7427 C13-Si12-C14=104.8763 C7-Si12-C15=111.3538 C13-Si12-C15=112.1769 C14-Si12-C15=108.8457 C2-N3-C16=120.9282 C4-N3-C16=119.7173 C2-C1-H17=117.8656 C6-C1-H17=121.1092 C1-C2-H18=121.4782 N3-C2-H18=116.8999 N3-C4-H19=116.6681 C5-C4-H19=122.0117 C4-C5-H20=118.3969 C6-C7-H21=107.0906 Si8-C7-H21=104.9934 Si12-C7-H21=107.9366 Si8-C9-H22=108.6833 Si8-C9-H23=113.5239 H22-C9-H23=106.4323 Si8-C9-H24=112.6693 H22-C9-H24=106.7232 H23-C9-H24=108.409 Si8-C10-H25=107.201 Si8-C10-H26=112.2682 H25-C10-H26=106.9562 Si8-C10-H27=114.7098 H25-C10-H27=107.0509 H26-C10-H27=108.2501 Si8-C11-H28=109.2155 Si8-C11-H29=112.5845 H28-C11-H29=107.1505 Si8-C11-H30=112.6644 H28-C11-H30=107.0061 H29-C11-H30=107.9285 Si12-C13-H31=108.5844 Si12-C13-H32=115.3228 H31-C13-H32=107.219 Si12-C13-H33=110.6377 H31-C13-H33=106.8091 H32-C13-H33=107.8932 Si12-C14-H34=108.5242 Si12-C14-H35=112.0561 H34-C14-H35=106.897 Si12-C14-H36=114.6313 H34-C14-H36=106.4151 H35-C14-H36=107.9018 Si12-C15-H37=112.7468 Si12-C15-H38=113.1859 H37-C15-H38=107.3924 Si12-C15-H39=109.0959 H37-C15-H39=106.9907 H38-C15-H39=107.1017 N3-C16-H40=109.0071 N3-C16-H41=109.069 H40-C16-H41=110.5499 N3-C16-H42=108.8038 H40-C16-H42=109.3788 H41-C16-H42=110. Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.501382 -1.154235 0.300076 2 6 0 -2.856669 -1.182427 0.472446 3 7 0 -3.644704 -0.201979 0.008590 4 6 0 -3.091265 0.831868 -0.655931 5 6 0 -1.747007 0.909318 -0.850077 6 6 0 -0.878122 -0.077799 -0.342308 7 6 0 0.605347 -0.012271 -0.651806 8 14 0 1.267811 1.680496 0.113984 9 6 0 0.793670 3.121704 -1.017137 10 6 0 3.137689 1.749111 0.296744 11 6 0 0.475207 1.925208 1.805693 12 14 0 1.699397 -1.518885 -0.120526 13 6 0 3.347468 -1.413877 -1.021871 14 6 0 0.926780 -3.150317 -0.706295 15 6 0 1.914757 -1.584548 1.750017 16 6 0 -5.122648 -0.233672 0.231593 17 1 0 -0.934248 -1.968378 0.683983 18 1 0 -3.338962 -1.994917 0.972190 19 1 0 -3.761840 1.576069 -1.030077 20 1 0 -1.362110 1.730077 -1.412135 21 1 0 0.702641 0.109458 -1.732934 22 1 0 1.478860 3.947419 -0.835515 23 1 0 -0.206045 3.505931 -0.834080 24 1 0 0.877713 2.871455 -2.073044 25 1 0 3.382220 2.709977 0.747871 26 1 0 3.646681 1.710617 -0.662100 27 1 0 3.558918 0.981667 0.935667 28 1 0 0.894617 2.814455 2.272524 29 1 0 0.661300 1.092314 2.478088 30 1 0 -0.599924 2.074034 1.746931 31 1 0 3.923229 -2.310434 -0.797870 32 1 0 3.963755 -0.564285 -0.761484 33 1 0 3.195005 -1.398715 -2.100041 34 1 0 1.725863 -3.867525 -0.882817 35 1 0 0.392025 -3.034676 -1.647033 36 1 0 0.250814 -3.613246 0.007421 37 1 0 0.967052 -1.653494 2.280540 38 1 0 2.448468 -0.727630 2.149139 39 1 0 2.490703 -2.470436 2.011272 40 1 0 -5.622414 0.029478 -0.687604 41 1 0 -5.376311 0.465220 1.014383 42 1 0 -5.408940 -1.231508 0.521320 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5702958 0.3079528 0.2349034 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1427.9333598028 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.66433908 A.U. after 11 cycles Convg = 0.2034D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000742354 -0.011599232 -0.000724130 2 6 0.000012412 0.000126991 0.000033036 3 7 0.000244784 -0.000385113 -0.000065498 4 6 -0.000055902 0.000093804 0.000022383 5 6 -0.000039465 0.000092576 -0.000038131 6 6 0.001875789 0.022369846 0.001380542 7 6 -0.001303987 -0.018803073 -0.001016982 8 14 -0.000047975 -0.000004382 -0.000103544 9 6 -0.000006601 0.000003974 0.000044047 10 6 -0.000011858 0.000016630 -0.000009074 11 6 -0.000029788 0.000023260 0.000004213 12 14 0.000485784 0.007929477 0.000541617 13 6 -0.000011527 0.000002645 0.000004589 14 6 -0.000011448 -0.000016915 -0.000004476 15 6 0.000033046 -0.000028434 -0.000060343 16 6 -0.000179067 0.000156943 0.000028966 17 1 -0.000025886 -0.000013766 -0.000032241 18 1 -0.000011940 -0.000016413 0.000018763 19 1 -0.000003958 -0.000021282 -0.000021568 20 1 -0.000010887 0.000006396 0.000003564 21 1 -0.000113565 0.000070577 -0.000010676 22 1 0.000003877 -0.000007854 0.000014151 23 1 -0.000051026 0.000005862 0.000047090 24 1 0.000007463 -0.000003514 -0.000040489 25 1 -0.000007413 0.000002133 0.000003660 26 1 0.000007341 0.000007869 -0.000011072 27 1 0.000015362 0.000006646 -0.000003937 28 1 0.000012636 -0.000000678 0.000018904 29 1 -0.000001232 -0.000008033 -0.000011994 30 1 -0.000020382 0.000023978 0.000022356 31 1 0.000004314 0.000029807 0.000004901 32 1 -0.000008771 -0.000024964 -0.000009637 33 1 0.000019206 -0.000013078 0.000006509 34 1 0.000009510 0.000013085 -0.000003657 35 1 0.000008284 -0.000009109 0.000010315 36 1 -0.000017398 -0.000009166 -0.000021971 37 1 -0.000019243 -0.000003260 -0.000013721 38 1 0.000005461 -0.000012949 -0.000012866 39 1 0.000003421 0.000019342 -0.000007248 40 1 0.000041597 -0.000062586 -0.000099267 41 1 0.000032197 0.000093026 0.000018032 42 1 -0.000090813 -0.000051070 0.000094884 ------------------------------------------------------------------- Cartesian Forces: Max 0.022369846 RMS 0.002902605 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000005( 1) 3 N 2 -0.000082( 2) 1 -0.000161( 42) 4 C 3 -0.000078( 3) 2 -0.000380( 43) 1 0.000616( 82) 0 5 C 4 0.000032( 4) 3 -0.000133( 44) 2 0.000218( 83) 0 6 C 1 0.000041( 5) 2 0.000009( 45) 3 0.000319( 84) 0 7 C 6 -0.000067( 6) 1 -0.000193( 46) 2 0.000157( 85) 0 8 Si 7 -0.000113( 7) 6 -0.000282( 47) 1 0.000372( 86) 0 9 C 8 -0.000035( 8) 7 -0.000144( 48) 6 0.000252( 87) 0 10 C 8 0.000013( 9) 7 -0.000079( 49) 6 0.000104( 88) 0 11 C 8 -0.000002( 10) 7 -0.000265( 50) 6 0.000013( 89) 0 12 Si 7 0.000037( 11) 6 0.000475( 51) 1 0.025689( 90) 0 13 C 12 -0.000007( 12) 7 -0.000041( 52) 6 0.000062( 91) 0 14 C 12 -0.000017( 13) 7 0.000087( 53) 6 -0.000065( 92) 0 15 C 12 0.000009( 14) 7 0.000164( 54) 6 -0.000333( 93) 0 16 C 3 0.000042( 15) 2 -0.000251( 55) 1 -0.000370( 94) 0 17 H 1 0.000038( 16) 2 0.000033( 56) 3 -0.000025( 95) 0 18 H 2 0.000020( 17) 1 0.000020( 57) 6 0.000029( 96) 0 19 H 4 -0.000016( 18) 3 0.000032( 58) 2 0.000038( 97) 0 20 H 5 -0.000011( 19) 4 0.000003( 59) 3 -0.000012( 98) 0 21 H 7 -0.000006( 20) 6 0.000021( 60) 1 -0.000264( 99) 0 22 H 9 -0.000002( 21) 8 0.000012( 61) 7 -0.000030( 100) 0 23 H 9 0.000027( 22) 8 -0.000116( 62) 7 -0.000057( 101) 0 24 H 9 0.000007( 23) 8 -0.000005( 63) 7 -0.000077( 102) 0 25 H 10 -0.000007( 24) 8 -0.000003( 64) 7 0.000011( 103) 0 26 H 10 0.000015( 25) 8 0.000006( 65) 7 0.000006( 104) 0 27 H 10 -0.000015( 26) 8 0.000016( 66) 7 0.000009( 105) 0 28 H 11 0.000000( 27) 8 0.000015( 67) 7 0.000042( 106) 0 29 H 11 0.000004( 28) 8 -0.000002( 68) 7 0.000027( 107) 0 30 H 11 0.000019( 29) 8 -0.000020( 69) 7 0.000061( 108) 0 31 H 13 -0.000001( 30) 12 0.000012( 70) 7 0.000058( 109) 0 32 H 13 0.000017( 31) 12 -0.000017( 71) 7 0.000038( 110) 0 33 H 13 -0.000002( 32) 12 -0.000012( 72) 7 0.000045( 111) 0 34 H 14 0.000003( 33) 12 0.000004( 73) 7 -0.000032( 112) 0 35 H 14 0.000002( 34) 12 -0.000018( 74) 7 -0.000026( 113) 0 36 H 14 -0.000002( 35) 12 -0.000010( 75) 7 -0.000054( 114) 0 37 H 15 -0.000007( 36) 12 0.000035( 76) 7 0.000029( 115) 0 38 H 15 0.000018( 37) 12 0.000002( 77) 7 -0.000010( 116) 0 39 H 15 0.000003( 38) 12 -0.000042( 78) 7 0.000005( 117) 0 40 H 16 -0.000049( 39) 3 -0.000178( 79) 2 -0.000143( 118) 0 41 H 16 -0.000073( 40) 3 0.000085( 80) 2 0.000105( 119) 0 42 H 16 0.000101( 41) 3 0.000139( 81) 2 0.000138( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.025688769 RMS 0.002348677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 36 out of a maximum of 130 on scan point 20 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 34 35 36 Trust test= 1.31D+00 RLast= 1.18D-01 DXMaxT set to 2.83D-01 Eigenvalues --- -0.00014 0.00199 0.00255 0.00321 0.00546 Eigenvalues --- 0.00799 0.01687 0.03631 0.04119 0.04216 Eigenvalues --- 0.05485 0.06651 0.07841 0.07995 0.08105 Eigenvalues --- 0.08219 0.08316 0.08396 0.08510 0.08953 Eigenvalues --- 0.09150 0.09290 0.09584 0.09739 0.10035 Eigenvalues --- 0.10699 0.11806 0.13115 0.13844 0.16196 Eigenvalues --- 0.17258 0.17804 0.18321 0.18517 0.18756 Eigenvalues --- 0.18958 0.19593 0.19901 0.20047 0.20198 Eigenvalues --- 0.20675 0.21796 0.22054 0.22764 0.23272 Eigenvalues --- 0.23633 0.24513 0.27148 0.28438 0.29526 Eigenvalues --- 0.30043 0.30193 0.30373 0.30750 0.31204 Eigenvalues --- 0.31728 0.31766 0.32014 0.32517 0.32720 Eigenvalues --- 0.33150 0.33351 0.33395 0.33730 0.33931 Eigenvalues --- 0.34158 0.34266 0.34730 0.35118 0.35188 Eigenvalues --- 0.35686 0.36403 0.36625 0.37472 0.37623 Eigenvalues --- 0.38190 0.38398 0.38414 0.38430 0.38466 Eigenvalues --- 0.38500 0.38529 0.38564 0.38625 0.38641 Eigenvalues --- 0.38694 0.38877 0.39140 0.39290 0.39414 Eigenvalues --- 0.39561 0.39999 0.40221 0.40631 0.40833 Eigenvalues --- 0.41177 0.41256 0.41309 0.41387 0.41610 Eigenvalues --- 0.43371 0.44761 0.46814 0.47275 0.49134 Eigenvalues --- 0.51386 0.51789 0.54091 0.56301 0.58337 Eigenvalues --- 0.61628 0.68762 0.74537 0.79336 0.83969 Eigenvalues --- 1.16577 2.15773 3.50441 24.157771000.00000 RFO step: Lambda=-1.59087877D-04. Quartic linear search produced a step of 0.54487. Maximum step size ( 0.283) exceeded in Quadratic search. -- Step size scaled by 0.107 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.58230 0.00000 0.00043 0.00110 0.00153 2.58383 r2 2.53353 -0.00008 -0.00058 -0.00144 -0.00202 2.53151 r3 2.54708 -0.00008 0.00054 0.00128 0.00182 2.54891 r4 2.57081 0.00003 -0.00041 -0.00097 -0.00138 2.56943 r5 2.64550 0.00004 -0.00047 -0.00127 -0.00173 2.64376 r6 2.86639 -0.00007 -0.00005 -0.00001 -0.00006 2.86633 r7 3.72748 -0.00011 0.00003 0.00014 0.00017 3.72765 r8 3.57619 -0.00004 -0.00006 -0.00022 -0.00028 3.57592 r9 3.55276 0.00001 0.00006 0.00009 0.00015 3.55291 r10 3.56051 0.00000 0.00004 0.00001 0.00005 3.56056 r11 3.65899 0.00004 -0.00007 -0.00033 -0.00040 3.65860 r12 3.55529 -0.00001 0.00006 -0.00004 0.00002 3.55531 r13 3.58632 -0.00002 -0.00009 -0.00006 -0.00016 3.58616 r14 3.56033 0.00001 -0.00003 -0.00001 -0.00004 3.56028 r15 2.82516 0.00004 0.00002 0.00009 0.00011 2.82526 r16 2.01046 0.00004 0.00003 0.00001 0.00004 2.01049 r17 2.01988 0.00002 -0.00012 -0.00030 -0.00043 2.01945 r18 2.02076 -0.00002 0.00015 0.00031 0.00046 2.02122 r19 2.01564 -0.00001 0.00000 0.00002 0.00001 2.01565 r20 2.06415 -0.00001 -0.00002 -0.00003 -0.00005 2.06410 r21 2.05648 0.00000 0.00000 0.00004 0.00004 2.05652 r22 2.05327 0.00003 0.00000 -0.00003 -0.00004 2.05323 r23 2.05679 0.00001 0.00000 -0.00001 -0.00002 2.05677 r24 2.05848 -0.00001 -0.00001 -0.00001 -0.00001 2.05847 r25 2.05271 0.00001 0.00000 -0.00002 -0.00003 2.05269 r26 2.04809 -0.00001 0.00002 -0.00001 0.00001 2.04810 r27 2.05676 0.00000 0.00000 -0.00003 -0.00003 2.05673 r28 2.05317 0.00000 -0.00001 0.00002 0.00000 2.05317 r29 2.05408 0.00002 0.00000 0.00003 0.00003 2.05411 r30 2.05754 0.00000 0.00000 0.00002 0.00001 2.05755 r31 2.04354 0.00002 -0.00002 -0.00002 -0.00004 2.04350 r32 2.05791 0.00000 -0.00001 0.00000 -0.00001 2.05791 r33 2.05631 0.00000 0.00003 0.00001 0.00005 2.05636 r34 2.05653 0.00000 -0.00001 0.00005 0.00004 2.05657 r35 2.05331 0.00000 -0.00004 -0.00011 -0.00014 2.05317 r36 2.05655 -0.00001 -0.00002 0.00002 0.00000 2.05655 r37 2.05142 0.00002 0.00005 -0.00001 0.00004 2.05146 r38 2.05691 0.00000 0.00000 0.00000 0.00000 2.05690 r39 2.03875 -0.00005 0.00028 0.00049 0.00077 2.03952 r40 2.04016 -0.00007 -0.00023 -0.00021 -0.00044 2.03973 r41 2.03668 0.00010 -0.00007 -0.00034 -0.00041 2.03627 a1 2.12261 -0.00016 -0.00005 0.00001 -0.00004 2.12257 a2 2.08307 -0.00038 0.00008 0.00005 0.00012 2.08319 a3 2.11736 -0.00013 -0.00001 -0.00006 -0.00007 2.11729 a4 2.11215 0.00001 0.00003 0.00010 0.00012 2.11228 a5 2.16791 -0.00019 0.00001 0.00041 0.00042 2.16833 a6 1.86118 -0.00028 -0.00016 -0.00005 -0.00021 1.86097 a7 1.91491 -0.00014 0.00009 0.00031 0.00041 1.91532 a8 1.98569 -0.00008 0.00026 0.00024 0.00050 1.98620 a9 1.89522 -0.00026 -0.00027 -0.00049 -0.00076 1.89445 a10 2.05218 0.00048 0.00010 -0.00065 -0.00055 2.05163 a11 1.89661 -0.00004 -0.00027 0.00025 -0.00002 1.89659 a12 1.93283 0.00009 0.00035 0.00002 0.00036 1.93319 a13 1.94349 0.00016 -0.00002 -0.00019 -0.00022 1.94327 a14 2.11060 -0.00025 0.00229 0.00533 0.00762 2.11821 a15 2.05714 0.00003 -0.00008 -0.00038 -0.00046 2.05668 a16 2.12019 0.00002 -0.00027 -0.00087 -0.00113 2.11906 a17 2.03624 0.00003 -0.00042 -0.00079 -0.00121 2.03503 a18 2.06642 0.00000 0.00019 0.00033 0.00052 2.06694 a19 1.86908 0.00002 -0.00007 0.00010 0.00003 1.86912 a20 1.89688 0.00001 0.00006 -0.00029 -0.00023 1.89665 a21 1.98137 -0.00012 -0.00008 0.00063 0.00055 1.98192 a22 1.96645 0.00000 0.00001 -0.00033 -0.00032 1.96613 a23 1.87101 0.00000 0.00003 -0.00007 -0.00005 1.87096 a24 1.95945 0.00001 0.00000 -0.00004 -0.00004 1.95941 a25 2.00206 0.00002 0.00002 0.00019 0.00021 2.00227 a26 1.90617 0.00001 0.00003 0.00024 0.00027 1.90644 a27 1.96497 0.00000 0.00003 0.00003 0.00006 1.96503 a28 1.96636 -0.00002 -0.00003 -0.00029 -0.00031 1.96605 a29 1.89516 0.00001 0.00033 0.00005 0.00038 1.89553 a30 2.01276 -0.00002 0.00002 0.00047 0.00049 2.01325 a31 1.93099 -0.00001 -0.00030 -0.00056 -0.00086 1.93014 a32 1.89410 0.00000 -0.00010 -0.00011 -0.00021 1.89389 a33 1.95575 -0.00002 -0.00014 -0.00055 -0.00069 1.95506 a34 2.00069 -0.00001 0.00025 0.00076 0.00101 2.00170 a35 1.96780 0.00003 0.00016 0.00002 0.00018 1.96798 a36 1.97547 0.00000 -0.00010 -0.00021 -0.00031 1.97516 a37 1.90408 -0.00004 -0.00012 0.00027 0.00015 1.90423 a38 1.90253 -0.00018 0.00062 0.00004 0.00067 1.90320 a39 1.90361 0.00009 -0.00064 -0.00014 -0.00078 1.90283 a40 1.89898 0.00014 -0.00002 0.00012 0.00010 1.89908 d1 0.01152 0.00062 0.00018 0.00028 0.00046 0.01198 d2 -0.01535 0.00022 -0.00036 -0.00036 -0.00071 -0.01606 d3 0.02791 0.00032 0.00018 0.00002 0.00020 0.02811 d4 3.21347 0.00016 -0.00021 0.00031 0.00010 3.21357 d6 4.92097 0.00025 0.00056 -0.00246 -0.00190 4.91907 d7 2.84692 0.00010 0.00022 -0.00232 -0.00211 2.84481 d8 0.72412 0.00001 0.00022 -0.00237 -0.00215 0.72197 d10 2.86889 0.00006 0.00008 0.00117 0.00125 2.87014 d11 0.86715 -0.00007 0.00028 0.00181 0.00210 0.86925 d12 5.03393 -0.00033 0.00004 0.00141 0.00145 5.03538 d13 3.16489 -0.00037 -0.00837 -0.00411 -0.01248 3.15241 d14 3.15203 -0.00002 -0.00055 -0.00051 -0.00105 3.15098 d15 3.15461 0.00003 0.00048 0.00015 0.00063 3.15524 d16 3.11342 0.00004 -0.00016 -0.00018 -0.00034 3.11308 d17 3.10444 -0.00001 0.00053 0.00031 0.00084 3.10528 d18 8.40565 -0.00026 -0.00015 0.00032 0.00017 8.40582 d19 3.54741 -0.00003 -0.00139 -0.00773 -0.00912 3.53829 d20 1.48405 -0.00006 -0.00136 -0.00780 -0.00916 1.47488 d21 5.60798 -0.00008 -0.00129 -0.00810 -0.00940 5.59858 d22 3.16568 0.00001 0.00094 0.00097 0.00192 3.16760 d23 1.12065 0.00001 0.00097 0.00113 0.00210 1.12275 d24 5.23752 0.00001 0.00102 0.00102 0.00204 5.23956 d25 3.06191 0.00004 -0.00005 -0.00292 -0.00297 3.05894 d26 0.98683 0.00003 -0.00011 -0.00314 -0.00326 0.98357 d27 5.13472 0.00006 -0.00005 -0.00292 -0.00297 5.13175 d28 3.23648 0.00006 -0.00318 -0.00454 -0.00772 3.22875 d29 1.13675 0.00004 -0.00359 -0.00495 -0.00853 1.12822 d30 5.27701 0.00005 -0.00319 -0.00488 -0.00808 5.26893 d31 2.62439 -0.00003 0.00295 0.00313 0.00608 2.63047 d32 0.56827 -0.00003 0.00312 0.00357 0.00669 0.57496 d33 4.69755 -0.00005 0.00310 0.00376 0.00686 4.70441 d34 1.01965 0.00003 0.00039 -0.00102 -0.00062 1.01902 d35 -1.11232 -0.00001 0.00024 -0.00071 -0.00047 -1.11279 d36 3.09162 0.00000 0.00042 -0.00086 -0.00045 3.09118 d37 -2.36417 -0.00014 0.03574 0.16414 0.19988 -2.16429 d38 1.81083 0.00011 0.03552 0.16134 0.19686 2.00769 d39 -0.28355 0.00014 0.03799 0.16520 0.20319 -0.08035 d5 10.36016 0.00037 0.00022 0.00082 0.00104 10.36120 d9 6.28319 0.02569 0.00000 0.00000 0.00000 6.28319 Item Value Threshold Converged? Maximum Force 0.000616 0.002500 YES RMS Force 0.000131 0.001667 YES Maximum Displacement 0.203195 0.010000 NO RMS Displacement 0.031739 0.006667 NO Predicted change in Energy=-2.594533D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.367305( 1) 3 3 N 2 1.339617( 2) 1 121.614( 42) 4 4 C 3 1.348825( 3) 2 119.358( 43) 1 0.687( 82) 0 5 5 C 4 1.359682( 4) 3 121.312( 44) 2 -0.920( 83) 0 6 6 C 1 1.399019( 5) 2 121.025( 45) 3 1.611( 84) 0 7 7 C 6 1.516795( 6) 1 124.236( 46) 2 184.124( 85) 0 8 8 Si 7 1.972587( 7) 6 106.626( 47) 1 593.653( 86) 0 9 9 C 8 1.892293( 8) 7 109.740( 48) 6 281.842( 87) 0 10 10 C 8 1.880120( 9) 7 113.801( 49) 6 162.996( 88) 0 11 11 C 8 1.884166( 10) 7 108.544( 50) 6 41.366( 89) 0 12 12 Si 7 1.936045( 11) 6 117.550( 51) 1 360.000( 90) 0 13 13 C 12 1.881391( 12) 7 108.667( 52) 6 164.447( 91) 0 14 14 C 12 1.897714( 13) 7 110.764( 53) 6 49.804( 92) 0 15 15 C 12 1.884021( 14) 7 111.341( 54) 6 288.506( 93) 0 16 16 C 3 1.495066( 15) 2 121.365( 55) 1 180.620( 94) 0 17 17 H 1 1.063906( 16) 2 117.839( 56) 3 180.538( 95) 0 18 18 H 2 1.068648( 17) 1 121.413( 57) 6 180.782( 96) 0 19 19 H 4 1.069583( 18) 3 116.599( 58) 2 178.366( 97) 0 20 20 H 5 1.066637( 19) 4 118.427( 59) 3 177.919( 98) 0 21 21 H 7 1.092274( 20) 6 107.093( 60) 1 481.618( 99) 0 22 22 H 9 1.088266( 21) 8 108.670( 61) 7 202.729(100) 0 23 23 H 9 1.086520( 22) 8 113.555( 62) 7 84.505(101) 0 24 24 H 9 1.088398( 23) 8 112.651( 63) 7 320.775(102) 0 25 25 H 10 1.089293( 24) 8 107.198( 64) 7 181.490(103) 0 26 26 H 10 1.086235( 25) 8 112.266( 65) 7 64.329(104) 0 27 27 H 10 1.083807( 26) 8 114.722( 66) 7 300.205(105) 0 28 28 H 11 1.088375( 27) 8 109.231( 67) 7 175.265(106) 0 29 29 H 11 1.086489( 28) 8 112.588( 68) 7 56.354(107) 0 30 30 H 11 1.086990( 29) 8 112.646( 69) 7 294.028(108) 0 31 31 H 13 1.088810( 30) 12 108.606( 70) 7 184.994(109) 0 32 32 H 13 1.081373( 31) 12 115.351( 71) 7 64.642(110) 0 33 33 H 13 1.088998( 32) 12 110.589( 72) 7 301.887(111) 0 34 34 H 14 1.088179( 33) 12 108.512( 73) 7 150.715(112) 0 35 35 H 14 1.088290( 34) 12 112.017( 74) 7 32.943(113) 0 36 36 H 14 1.086489( 35) 12 114.689( 75) 7 269.543(114) 0 37 37 H 15 1.088282( 36) 12 112.757( 76) 7 58.386(115) 0 38 38 H 15 1.085587( 37) 12 113.168( 77) 7 -63.758(116) 0 39 39 H 15 1.088467( 38) 12 109.105( 78) 7 177.112(117) 0 40 40 H 16 1.079265( 39) 3 109.045( 79) 2 -124.005(118) 0 41 41 H 16 1.079376( 40) 3 109.024( 80) 2 115.032(119) 0 42 42 H 16 1.077547( 41) 3 108.809( 81) 2 -4.604(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.367305 3 7 0 1.140812 0.000000 2.069532 4 6 0 2.320161 0.014086 1.415111 5 6 0 2.374501 0.009632 0.056523 6 6 0 1.198411 -0.033701 -0.721061 7 6 0 1.287571 0.054006 -2.232691 8 14 0 2.337563 -1.506337 -2.827623 9 6 0 4.179309 -1.187457 -2.532560 10 6 0 2.157837 -1.887879 -4.659829 11 6 0 1.794652 -3.009635 -1.829914 12 14 0 -0.369698 0.223349 -3.219127 13 6 0 0.026603 0.785659 -4.970236 14 6 0 -1.444702 1.609712 -2.495470 15 6 0 -1.350580 -1.384980 -3.192975 16 6 0 1.134333 -0.013807 3.564519 17 1 0 -0.940728 0.008830 -0.496837 18 1 0 -0.911921 0.013194 1.924293 19 1 0 3.202609 0.040735 2.018918 20 1 0 3.330881 0.055347 -0.413543 21 1 0 1.909540 0.920558 -2.467860 22 1 0 4.754728 -1.826055 -3.199949 23 1 0 4.504912 -1.424974 -1.523553 24 1 0 4.467925 -0.161741 -2.754407 25 1 0 2.755096 -2.775649 -4.864049 26 1 0 2.549502 -1.091684 -5.286389 27 1 0 1.145583 -2.105176 -4.980395 28 1 0 2.306325 -3.893469 -2.206194 29 1 0 0.727728 -3.199359 -1.908242 30 1 0 2.042594 -2.923680 -0.775075 31 1 0 -0.908915 0.966320 -5.497187 32 1 0 0.598124 0.084975 -5.563340 33 1 0 0.567412 1.730769 -4.955796 34 1 0 -2.052111 2.029034 -3.295068 35 1 0 -0.844551 2.423956 -2.093972 36 1 0 -2.135468 1.290493 -1.719970 37 1 0 -1.591274 -1.714921 -2.184231 38 1 0 -0.840298 -2.204578 -3.689330 39 1 0 -2.295269 -1.234596 -3.712310 40 1 0 1.698552 0.831828 3.926975 41 1 0 1.569808 -0.939145 3.909721 42 1 0 0.115678 0.059129 3.908219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367305 0.000000 3 N 2.363136 1.339617 0.000000 4 C 2.717698 2.320696 1.348825 0.000000 5 C 2.375193 2.712287 2.360992 1.359682 0.000000 6 C 1.399019 2.408028 2.791391 2.413263 1.410568 7 C 2.577919 3.823706 4.305064 3.791345 2.534539 8 Si 3.965943 5.032959 5.261501 4.506970 3.258501 9 C 5.028970 5.838290 5.641078 4.525952 3.375456 10 C 5.471230 6.674331 7.062770 6.367787 5.088366 11 C 3.953133 4.743510 4.969012 4.466456 3.607054 12 Si 3.247975 4.606726 5.504674 5.362396 4.278573 13 C 5.032019 6.386110 7.170569 6.828499 5.602067 14 C 3.302379 4.427118 5.487741 5.657991 4.864076 15 C 3.733272 4.953624 5.984913 6.055260 5.136186 16 C 3.740682 2.472782 1.495066 2.454979 3.720834 17 H 1.063906 2.088080 3.304412 3.780076 3.361094 18 H 2.129479 1.068648 2.057907 3.271944 3.780099 19 H 3.786079 3.268480 2.062820 1.069583 2.130193 20 H 3.356911 3.777466 3.311363 2.089793 1.066637 21 H 3.253322 4.382039 4.693218 4.008462 2.723690 22 H 6.015114 6.841179 6.645472 5.532812 4.431686 23 H 4.964474 5.539120 5.124254 3.934435 3.015524 24 H 5.251216 6.080874 5.862271 4.693472 3.509005 25 H 6.241294 7.356940 7.640987 6.884740 5.666981 26 H 5.969728 7.208564 7.568736 6.795987 5.458043 27 H 5.527066 6.785088 7.357530 6.839107 5.599392 28 H 5.034434 5.766120 5.899098 5.327572 4.512065 29 H 3.795639 4.636237 5.121447 4.889452 4.107285 30 H 3.649772 4.160516 4.177668 3.674837 3.066926 31 H 5.654995 6.991506 7.898759 7.688533 6.522252 32 H 5.596046 6.956926 7.652612 7.188130 5.894409 33 H 5.279909 6.580208 7.258070 6.826975 5.599217 34 H 4.380139 5.483235 6.564348 6.735174 5.908134 35 H 3.312634 4.309208 5.210757 5.304389 4.562443 36 H 3.030494 3.969492 5.172978 5.595585 5.013617 37 H 3.200621 4.252825 5.338516 5.589638 4.870569 38 H 4.379204 5.579949 6.476840 6.400492 5.410090 39 H 4.535827 5.709201 6.838170 7.010837 6.128536 40 H 4.358686 3.182597 2.110238 2.713772 4.014139 41 H 4.316504 3.132119 2.110054 2.773943 4.049055 42 H 3.910378 2.544232 2.105984 3.328267 4.465456 6 7 8 9 10 6 C 0.000000 7 C 1.516795 0.000000 8 Si 2.811392 1.972587 0.000000 9 C 3.674021 3.161218 1.892293 0.000000 10 C 4.457843 3.227891 1.880120 3.016987 0.000000 11 C 3.231290 3.131335 1.884166 3.082309 3.065723 12 Si 2.960637 1.936045 3.236410 4.811986 3.594626 13 C 4.483300 3.101534 3.896739 5.203885 3.433121 14 C 3.582650 3.155089 4.911784 6.281324 5.467713 15 C 3.799167 3.154785 3.708182 5.572687 3.835826 16 C 4.286106 5.799632 6.673447 6.915469 8.497036 17 H 2.151280 2.824986 4.298312 5.638266 5.525315 18 H 3.384317 4.703185 5.953892 6.872097 7.509205 19 H 3.395561 4.663017 5.160494 4.814390 7.029705 20 H 2.156368 2.735766 3.041927 2.598966 4.814883 21 H 2.113675 1.092274 2.490473 3.098349 3.571232 22 H 4.690928 4.060961 2.466482 1.088266 2.979751 23 H 3.675946 3.611308 2.530735 1.086520 3.944523 24 H 3.852351 3.230075 2.520266 1.088398 3.456399 25 H 5.206332 4.133355 2.435676 3.160154 1.089293 26 H 4.877192 3.497164 2.502476 3.201409 1.086235 27 H 4.736636 3.497442 2.532557 4.004696 1.083807 28 H 4.281460 4.076901 2.466890 3.307126 3.172501 29 H 3.413551 3.317089 2.510609 4.043629 3.366960 30 H 3.011236 3.400194 2.511737 3.266308 4.022123 31 H 5.315284 4.039034 4.876497 6.270390 4.272305 32 H 4.880788 3.401400 3.611381 4.861028 2.672301 33 H 4.630820 3.278027 4.259273 5.237739 3.963794 34 H 4.631014 4.022792 5.655670 7.053923 5.910030 35 H 3.478312 3.190900 5.109921 6.202727 5.847210 36 H 3.723716 3.675456 5.390469 6.832053 6.097318 37 H 3.570674 3.379231 3.986631 5.805099 4.496035 38 H 4.204720 3.427948 3.365841 5.250629 3.167173 39 H 4.753474 4.084912 4.724367 6.581351 4.599427 40 H 4.754316 6.222169 7.176346 7.208138 9.018921 41 H 4.733065 6.228582 6.804628 6.955152 8.641936 42 H 4.755120 6.251730 7.263541 7.716910 9.020682 11 12 13 14 15 11 C 0.000000 12 Si 4.131163 0.000000 13 C 5.233726 1.881391 0.000000 14 C 5.681087 1.897714 2.994707 0.000000 15 C 3.793406 1.884021 3.125215 3.076289 0.000000 16 C 6.205717 6.952425 8.643395 6.783119 7.329300 17 H 4.286085 2.789794 4.642251 2.609855 3.062652 18 H 5.527848 5.176190 7.000862 4.729380 5.322945 19 H 5.108875 6.342857 7.712989 6.666250 7.065976 20 H 3.709477 4.646914 5.675832 5.436604 5.631684 21 H 3.983289 2.499086 3.134571 3.424418 4.058286 22 H 3.469857 5.519073 5.684201 7.122761 6.121225 23 H 3.154443 5.417911 6.068095 6.749211 6.088954 24 H 4.013923 4.875126 5.053000 6.177722 5.961850 25 H 3.191109 4.632936 4.487635 6.517658 4.645754 26 H 4.024370 3.811118 3.160600 5.571395 4.436108 27 H 3.341387 3.289402 3.099863 5.165735 3.153472 28 H 1.088375 5.013514 5.893327 6.666250 4.543040 29 H 1.086489 3.825923 5.074225 5.309562 3.043333 30 H 1.086990 4.657932 5.951705 5.972658 4.441561 31 H 6.047015 2.456078 1.088810 3.116300 3.321607 32 H 4.994673 2.539914 1.081373 3.988708 3.402477 33 H 5.809362 2.483247 1.088998 3.180639 4.061297 34 H 6.506340 2.469167 2.945034 1.088179 3.486841 35 H 6.046406 2.516769 3.422837 1.088290 3.996481 36 H 5.826580 2.550336 3.936196 1.086489 3.153402 37 H 3.642297 2.513990 4.078266 3.342385 1.088282 38 H 3.323930 2.517416 3.366565 4.042204 1.085587 39 H 4.839590 2.465087 3.324891 3.208465 1.088467 40 H 6.921549 7.464226 9.053061 7.192562 8.056371 41 H 6.105808 7.478873 9.176605 7.523989 7.692576 42 H 6.720300 7.145741 8.908577 6.770991 7.393397 16 17 18 19 20 16 C 0.000000 17 H 4.560813 0.000000 18 H 2.622637 2.421306 0.000000 19 H 2.582562 4.847400 4.115710 0.000000 20 H 4.544732 4.272675 4.844443 2.435884 0.000000 21 H 6.153340 3.583324 5.298582 4.751557 2.643676 22 H 7.883498 6.565961 7.858219 5.755914 3.651174 23 H 6.264238 5.724067 6.580126 4.048876 2.191306 24 H 7.145876 5.863381 7.131871 4.942332 2.611444 25 H 9.016397 6.362781 8.204039 7.450337 5.305947 26 H 9.027907 6.027657 8.074414 7.421350 5.066642 27 H 8.797131 5.378104 7.509696 7.604384 5.504500 28 H 7.051701 5.356603 6.532997 5.842334 4.456059 29 H 6.345407 3.881789 5.262820 5.660904 4.427600 30 H 5.303243 4.192522 4.963968 4.235539 3.265730 31 H 9.340773 5.091296 7.482435 8.617028 6.682004 32 H 9.144129 5.295594 7.638720 8.017227 5.830030 33 H 8.715545 5.012173 7.243903 7.645071 5.574573 34 H 7.834575 3.625809 5.710112 7.733296 6.416793 35 H 6.471259 2.897054 4.686446 6.243005 5.086097 36 H 6.349695 2.136847 4.050829 6.635981 5.754416 37 H 6.585656 2.498365 4.508645 6.612875 5.522391 38 H 7.830516 3.886036 6.036258 7.346471 5.765135 39 H 8.136629 3.704072 5.936491 8.043637 6.648261 40 H 1.079265 5.216631 3.390496 2.555131 4.701863 41 H 1.079376 5.159380 3.317808 2.683532 4.772945 42 H 1.077547 4.530237 2.234733 3.619246 5.386573 21 22 23 24 25 21 H 0.000000 22 H 4.021807 0.000000 23 H 3.623423 1.741717 0.000000 24 H 2.792635 1.746627 1.764123 0.000000 25 H 4.485380 2.769384 4.005632 3.770529 0.000000 26 H 3.521758 3.123389 4.253663 3.309996 1.748250 27 H 4.006435 4.034083 4.868009 4.446337 1.747456 28 H 4.837434 3.355060 3.375388 4.347280 2.918066 29 H 4.322450 4.446483 4.190888 4.892054 3.609231 30 H 4.202546 3.800061 2.978145 4.174721 4.153225 31 H 4.137947 6.719488 7.128645 6.140502 5.275241 32 H 3.464103 5.149273 5.819177 4.788145 3.650302 33 H 2.940676 5.767808 6.102697 4.862274 5.010208 34 H 4.196150 7.823288 7.619908 6.899470 6.975380 35 H 3.159907 7.116017 6.614861 5.945115 6.904105 36 H 4.130167 7.705713 7.176837 6.839871 7.094812 37 H 4.391116 6.427736 6.138734 6.281032 5.215122 38 H 4.338212 5.629130 5.819763 5.764070 3.825303 39 H 4.886079 7.093293 7.146283 6.914433 5.404400 40 H 6.398930 8.197414 6.532769 7.300511 9.560977 41 H 6.651876 7.840774 6.194460 7.308491 9.041941 42 H 6.679400 8.694870 7.139474 7.961245 9.589327 26 27 28 29 30 26 H 0.000000 27 H 1.758348 0.000000 28 H 4.170939 3.498786 0.000000 29 H 4.378703 3.287851 1.750010 0.000000 30 H 4.895418 4.377132 1.748755 1.757538 0.000000 31 H 4.029946 3.731236 6.692231 5.736899 6.792779 32 H 2.295454 2.331587 5.478722 4.915627 5.836607 33 H 3.464710 3.879350 6.497398 5.798228 6.427946 34 H 5.905853 5.491564 7.433550 6.081685 6.902634 35 H 5.837024 5.727573 7.060486 5.841937 6.218706 36 H 6.351619 5.738138 6.843932 5.328425 6.009017 37 H 5.211319 3.932075 4.465181 2.767218 4.080664 38 H 3.908949 2.370750 3.866948 2.573047 4.161858 39 H 5.096073 3.769007 5.523826 4.031558 5.504308 40 H 9.450402 9.395371 7.766182 7.158402 6.027560 41 H 9.249407 8.976288 6.831904 6.298124 5.109719 42 H 9.580642 9.206105 7.603158 6.695041 5.877364 31 32 33 34 35 31 H 0.000000 32 H 1.747086 0.000000 33 H 1.748436 1.754620 0.000000 34 H 2.699183 3.993516 3.115909 0.000000 35 H 3.702798 4.425907 3.265606 1.748369 0.000000 36 H 3.984581 4.867986 4.239101 1.741644 1.758147 37 H 4.316288 4.410381 4.920801 3.932370 4.206666 38 H 3.650705 3.289837 4.367213 4.421245 4.895765 39 H 3.154647 3.679579 4.305182 3.299167 4.255420 40 H 9.779151 9.583048 8.999511 8.225489 6.727113 41 H 9.912859 9.577676 9.312929 8.592867 7.292730 42 H 9.504444 9.483873 9.031567 7.776064 6.522327 36 37 38 39 40 36 H 0.000000 37 H 3.089369 0.000000 38 H 4.215610 1.751871 0.000000 39 H 3.220408 1.749669 1.748809 0.000000 40 H 6.840911 7.392951 8.583334 8.864501 0.000000 41 H 7.098857 6.908728 8.071897 8.551109 1.775730 42 H 6.185501 6.571065 7.985050 8.096842 1.761507 41 42 41 H 0.000000 42 H 1.763816 0.000000 Interatomic angles: C1-C2-N3=121.6144 C2-N3-C4=119.358 N3-C4-C5=121.312 C2-C1-C6=121.0245 C1-C6-C7=124.2364 C6-C7-Si8=106.6259 C7-Si8-C9=109.7397 C7-Si8-C10=113.8006 C9-Si8-C10=106.212 C7-Si8-C11=108.5442 C9-Si8-C11=109.4103 C10-Si8-C11=109.0607 C6-C7-Si12=117.5496 Si8-C7-Si12=111.7875 C7-Si12-C13=108.6665 C7-Si12-C14=110.7636 C13-Si12-C14=104.8271 C7-Si12-C15=111.3414 C13-Si12-C15=112.1932 C14-Si12-C15=108.8701 C2-N3-C16=121.3646 C4-N3-C16=119.2774 C2-C1-H17=117.8393 C6-C1-H17=121.1273 C1-C2-H18=121.4133 N3-C2-H18=116.9675 N3-C4-H19=116.5988 C5-C4-H19=122.0852 C4-C5-H20=118.427 C6-C7-H21=107.0925 Si8-C7-H21=105.0411 Si12-C7-H21=107.9593 Si8-C9-H22=108.6699 Si8-C9-H23=113.5555 H22-C9-H23=106.4261 Si8-C9-H24=112.6511 H22-C9-H24=106.7261 H23-C9-H24=108.4112 Si8-C10-H25=107.1983 Si8-C10-H26=112.2657 H25-C10-H26=106.95 Si8-C10-H27=114.7215 H25-C10-H27=107.0524 H26-C10-H27=108.2471 Si8-C11-H28=109.2312 Si8-C11-H29=112.5881 H28-C11-H29=107.1534 Si8-C11-H30=112.6465 H28-C11-H30=107.0065 H29-C11-H30=107.9243 Si12-C13-H31=108.6062 Si12-C13-H32=115.3507 H31-C13-H32=107.2279 Si12-C13-H33=110.5886 H31-C13-H33=106.8047 H32-C13-H33=107.8876 Si12-C14-H34=108.5122 Si12-C14-H35=112.0167 H34-C14-H35=106.8938 Si12-C14-H36=114.689 H34-C14-H36=106.4281 H35-C14-H36=107.8848 Si12-C15-H37=112.7571 Si12-C15-H38=113.1683 H37-C15-H38=107.39 Si12-C15-H39=109.1046 H37-C15-H39=106.9889 H38-C15-H39=107.1046 N3-C16-H40=109.0453 N3-C16-H41=109.0242 H40-C16-H41=110.6948 N3-C16-H42=108.8093 H40-C16-H42=109.515 H41-C16-H42=109.7196 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.499889 -1.153754 0.303735 2 6 0 -2.855722 -1.182172 0.478189 3 7 0 -3.644032 -0.203183 0.014807 4 6 0 -3.091608 0.830649 -0.652537 5 6 0 -1.748351 0.908399 -0.848364 6 6 0 -0.878092 -0.078474 -0.340001 7 6 0 0.604803 -0.012464 -0.651981 8 14 0 1.267761 1.680424 0.113339 9 6 0 0.794463 3.121797 -1.017682 10 6 0 3.137637 1.749288 0.296839 11 6 0 0.474101 1.924878 1.804619 12 14 0 1.699464 -1.518488 -0.121056 13 6 0 3.347109 -1.413001 -1.023149 14 6 0 0.928459 -3.150422 -0.707281 15 6 0 1.915133 -1.583727 1.749443 16 6 0 -5.124558 -0.233118 0.220639 17 1 0 -0.932268 -1.967085 0.688697 18 1 0 -3.335847 -1.994457 0.979868 19 1 0 -3.764188 1.573579 -1.026301 20 1 0 -1.363955 1.728678 -1.411478 21 1 0 0.700290 0.108696 -1.733307 22 1 0 1.474390 3.950341 -0.829168 23 1 0 -0.208328 3.501016 -0.841245 24 1 0 0.887532 2.874207 -2.073451 25 1 0 3.381700 2.709556 0.749474 26 1 0 3.646909 1.712542 -0.661910 27 1 0 3.559082 0.981015 0.934631 28 1 0 0.895282 2.812249 2.273381 29 1 0 0.656962 1.090419 2.475959 30 1 0 -0.600562 2.076699 1.744644 31 1 0 3.926807 -2.305527 -0.793243 32 1 0 3.959961 -0.558916 -0.769543 33 1 0 3.193685 -1.406282 -2.101265 34 1 0 1.727947 -3.868686 -0.877720 35 1 0 0.399665 -3.035815 -1.651536 36 1 0 0.247414 -3.611439 0.002719 37 1 0 0.967600 -1.652341 2.280320 38 1 0 2.449003 -0.726608 2.147975 39 1 0 2.491078 -2.469534 2.010965 40 1 0 -5.614912 -0.164407 -0.738342 41 1 0 -5.408468 0.593270 0.854304 42 1 0 -5.390616 -1.163260 0.695146 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5704703 0.3079279 0.2349005 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1427.9862644383 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.66434332 A.U. after 11 cycles Convg = 0.2756D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000891134 -0.011637631 -0.000444848 2 6 -0.000183667 0.000127309 -0.000053420 3 7 0.001247380 -0.000557249 -0.000007701 4 6 -0.000212804 0.000128778 0.000034676 5 6 -0.000127725 0.000125769 -0.000266917 6 6 0.002177623 0.022579386 0.001384692 7 6 -0.001320253 -0.018903921 -0.000989539 8 14 -0.000058164 -0.000011679 -0.000108893 9 6 -0.000006692 -0.000006302 0.000051378 10 6 -0.000019269 0.000010493 0.000006002 11 6 -0.000016814 0.000017895 0.000011558 12 14 0.000444377 0.007973494 0.000456353 13 6 0.000005483 0.000014972 0.000012668 14 6 0.000020629 -0.000012256 0.000018376 15 6 0.000029710 -0.000050664 -0.000062027 16 6 -0.000793363 0.000312245 0.000014512 17 1 -0.000007763 -0.000001393 -0.000017036 18 1 -0.000079655 -0.000040325 0.000156973 19 1 -0.000054442 -0.000033040 -0.000123230 20 1 -0.000016231 -0.000004665 0.000003383 21 1 -0.000090871 0.000061295 -0.000017221 22 1 0.000001246 -0.000002960 0.000006444 23 1 -0.000033124 -0.000002150 0.000024641 24 1 -0.000000040 0.000006898 -0.000021447 25 1 -0.000005624 -0.000004775 0.000009165 26 1 0.000015105 0.000013472 -0.000008872 27 1 0.000025455 0.000005426 0.000002739 28 1 0.000016177 -0.000000189 0.000016410 29 1 -0.000000234 -0.000013348 -0.000019711 30 1 -0.000024343 0.000011731 0.000014801 31 1 0.000000001 0.000024379 0.000014339 32 1 -0.000034433 -0.000023751 -0.000009979 33 1 0.000029172 -0.000003217 -0.000002478 34 1 0.000005515 0.000004369 0.000000818 35 1 0.000013756 -0.000007515 0.000004862 36 1 -0.000040885 -0.000030670 -0.000025059 37 1 -0.000017966 -0.000003074 -0.000026001 38 1 -0.000015867 -0.000014204 -0.000004401 39 1 0.000012016 0.000023162 -0.000012890 40 1 0.000120849 -0.000160856 -0.000083845 41 1 0.000079103 0.000120291 -0.000001960 42 1 -0.000192234 -0.000035532 0.000062678 ------------------------------------------------------------------- Cartesian Forces: Max 0.022579386 RMS 0.002927712 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000265( 1) 3 N 2 -0.000150( 2) 1 -0.000704( 42) 4 C 3 -0.000186( 3) 2 -0.001842( 43) 1 0.000744( 82) 0 5 C 4 0.000257( 4) 3 -0.000401( 44) 2 0.000273( 83) 0 6 C 1 0.000297( 5) 2 -0.000321( 45) 3 0.000168( 84) 0 7 C 6 -0.000039( 6) 1 -0.000148( 46) 2 0.000051( 85) 0 8 Si 7 -0.000071( 7) 6 -0.000246( 47) 1 0.000297( 86) 0 9 C 8 -0.000029( 8) 7 -0.000119( 48) 6 0.000237( 87) 0 10 C 8 -0.000015( 9) 7 -0.000008( 49) 6 0.000107( 88) 0 11 C 8 0.000007( 10) 7 -0.000144( 50) 6 0.000049( 89) 0 12 Si 7 0.000118( 11) 6 0.000523( 51) 1 0.025765( 90) 0 13 C 12 -0.000010( 12) 7 0.000012( 52) 6 0.000030( 91) 0 14 C 12 -0.000033( 13) 7 0.000048( 53) 6 -0.000166( 92) 0 15 C 12 0.000033( 14) 7 0.000231( 54) 6 -0.000335( 93) 0 16 C 3 -0.000007( 15) 2 -0.001995( 55) 1 -0.000654( 94) 0 17 H 1 0.000015( 16) 2 0.000023( 56) 3 -0.000003( 95) 0 18 H 2 0.000149( 17) 1 0.000187( 57) 6 0.000071( 96) 0 19 H 4 -0.000115( 18) 3 0.000143( 58) 2 0.000054( 97) 0 20 H 5 -0.000016( 19) 4 0.000009( 59) 3 0.000007( 98) 0 21 H 7 0.000001( 20) 6 0.000033( 60) 1 -0.000217( 99) 0 22 H 9 -0.000002( 21) 8 0.000005( 61) 7 -0.000013( 100) 0 23 H 9 0.000013( 22) 8 -0.000076( 62) 7 -0.000022( 101) 0 24 H 9 0.000011( 23) 8 -0.000014( 63) 7 -0.000035( 102) 0 25 H 10 -0.000001( 24) 8 -0.000015( 64) 7 0.000018( 103) 0 26 H 10 0.000020( 25) 8 -0.000007( 65) 7 0.000014( 104) 0 27 H 10 -0.000026( 26) 8 0.000010( 66) 7 0.000002( 105) 0 28 H 11 0.000002( 27) 8 0.000008( 67) 7 0.000044( 106) 0 29 H 11 0.000004( 28) 8 -0.000003( 68) 7 0.000044( 107) 0 30 H 11 0.000010( 29) 8 0.000004( 69) 7 0.000055( 108) 0 31 H 13 -0.000003( 30) 12 -0.000011( 70) 7 0.000054( 109) 0 32 H 13 0.000003( 31) 12 -0.000014( 71) 7 0.000078( 110) 0 33 H 13 0.000012( 32) 12 0.000007( 72) 7 0.000052( 111) 0 34 H 14 -0.000002( 33) 12 0.000002( 73) 7 -0.000013( 112) 0 35 H 14 0.000004( 34) 12 -0.000028( 74) 7 -0.000015( 113) 0 36 H 14 0.000017( 35) 12 -0.000036( 75) 7 -0.000096( 114) 0 37 H 15 -0.000019( 36) 12 0.000042( 76) 7 0.000028( 115) 0 38 H 15 0.000005( 37) 12 0.000041( 77) 7 -0.000013( 116) 0 39 H 15 -0.000001( 38) 12 -0.000056( 78) 7 0.000019( 117) 0 40 H 16 -0.000091( 39) 3 -0.000115( 79) 2 -0.000366( 118) 0 41 H 16 -0.000072( 40) 3 0.000043( 80) 2 0.000237( 119) 0 42 H 16 0.000199( 41) 3 -0.000001( 81) 2 0.000095( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.025764986 RMS 0.002370955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 37 out of a maximum of 130 on scan point 20 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 35 36 37 Trust test= 1.64D-01 RLast= 3.48D-01 DXMaxT set to 1.41D-01 Eigenvalues --- 0.00030 0.00199 0.00255 0.00321 0.00546 Eigenvalues --- 0.00799 0.01687 0.03631 0.04119 0.04216 Eigenvalues --- 0.05485 0.06651 0.07841 0.07995 0.08105 Eigenvalues --- 0.08219 0.08314 0.08396 0.08510 0.08952 Eigenvalues --- 0.09150 0.09290 0.09584 0.09739 0.10035 Eigenvalues --- 0.10698 0.11805 0.13115 0.13844 0.16196 Eigenvalues --- 0.17258 0.17804 0.18320 0.18517 0.18756 Eigenvalues --- 0.18958 0.19593 0.19900 0.20047 0.20198 Eigenvalues --- 0.20675 0.21796 0.22054 0.22764 0.23273 Eigenvalues --- 0.23633 0.24513 0.27148 0.28438 0.29526 Eigenvalues --- 0.30043 0.30193 0.30373 0.30750 0.31204 Eigenvalues --- 0.31728 0.31766 0.32014 0.32517 0.32720 Eigenvalues --- 0.33150 0.33351 0.33395 0.33730 0.33931 Eigenvalues --- 0.34158 0.34266 0.34730 0.35118 0.35188 Eigenvalues --- 0.35686 0.36403 0.36625 0.37472 0.37624 Eigenvalues --- 0.38190 0.38398 0.38414 0.38430 0.38466 Eigenvalues --- 0.38500 0.38529 0.38564 0.38625 0.38641 Eigenvalues --- 0.38694 0.38877 0.39140 0.39290 0.39414 Eigenvalues --- 0.39561 0.39999 0.40221 0.40631 0.40833 Eigenvalues --- 0.41177 0.41256 0.41309 0.41387 0.41610 Eigenvalues --- 0.43371 0.44761 0.46814 0.47275 0.49134 Eigenvalues --- 0.51386 0.51789 0.54091 0.56301 0.58337 Eigenvalues --- 0.61628 0.68762 0.74538 0.79336 0.83969 Eigenvalues --- 1.16577 2.15773 3.50441 24.157781000.00000 RFO step: Lambda=-1.21226759D-05. Quartic linear search produced a step of -0.35654. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.58383 -0.00026 -0.00055 -0.00040 -0.00095 2.58288 r2 2.53151 -0.00015 0.00072 0.00056 0.00128 2.53279 r3 2.54891 -0.00019 -0.00065 -0.00065 -0.00130 2.54761 r4 2.56943 0.00026 0.00049 0.00045 0.00094 2.57036 r5 2.64376 0.00030 0.00062 0.00051 0.00113 2.64489 r6 2.86633 -0.00004 0.00002 -0.00008 -0.00005 2.86627 r7 3.72765 -0.00007 -0.00006 0.00000 -0.00006 3.72759 r8 3.57592 -0.00003 0.00010 -0.00009 0.00001 3.57593 r9 3.55291 -0.00002 -0.00005 -0.00007 -0.00012 3.55279 r10 3.56056 0.00001 -0.00002 -0.00004 -0.00006 3.56050 r11 3.65860 0.00012 0.00014 0.00011 0.00025 3.65885 r12 3.55531 -0.00001 -0.00001 0.00001 0.00001 3.55532 r13 3.58616 -0.00003 0.00006 0.00007 0.00012 3.58628 r14 3.56028 0.00003 0.00002 -0.00003 -0.00002 3.56026 r15 2.82526 -0.00001 -0.00004 0.00012 0.00008 2.82534 r16 2.01049 0.00001 -0.00001 0.00002 0.00001 2.01050 r17 2.01945 0.00015 0.00015 0.00015 0.00031 2.01976 r18 2.02122 -0.00012 -0.00016 -0.00013 -0.00029 2.02093 r19 2.01565 -0.00002 0.00000 -0.00004 -0.00005 2.01560 r20 2.06410 0.00000 0.00002 -0.00001 0.00001 2.06411 r21 2.05652 0.00000 -0.00001 0.00002 0.00001 2.05653 r22 2.05323 0.00001 0.00001 -0.00004 -0.00002 2.05320 r23 2.05677 0.00001 0.00001 0.00000 0.00001 2.05678 r24 2.05847 0.00000 0.00001 -0.00001 0.00000 2.05846 r25 2.05269 0.00002 0.00001 0.00002 0.00003 2.05271 r26 2.04810 -0.00003 0.00000 -0.00001 -0.00002 2.04808 r27 2.05673 0.00000 0.00001 0.00001 0.00002 2.05675 r28 2.05317 0.00000 0.00000 -0.00003 -0.00003 2.05313 r29 2.05411 0.00001 -0.00001 0.00003 0.00001 2.05413 r30 2.05755 0.00000 -0.00001 -0.00001 -0.00002 2.05753 r31 2.04350 0.00000 0.00002 0.00003 0.00005 2.04355 r32 2.05791 0.00001 0.00000 0.00001 0.00001 2.05792 r33 2.05636 0.00000 -0.00002 -0.00003 -0.00004 2.05632 r34 2.05657 0.00000 -0.00002 0.00000 -0.00002 2.05655 r35 2.05317 0.00002 0.00005 0.00003 0.00008 2.05324 r36 2.05655 -0.00002 0.00000 0.00001 0.00001 2.05656 r37 2.05146 0.00001 -0.00001 -0.00003 -0.00005 2.05141 r38 2.05690 0.00000 0.00000 0.00002 0.00002 2.05692 r39 2.03952 -0.00009 -0.00027 -0.00007 -0.00034 2.03917 r40 2.03973 -0.00007 0.00016 -0.00028 -0.00012 2.03960 r41 2.03627 0.00020 0.00015 0.00033 0.00047 2.03674 a1 2.12257 -0.00070 0.00001 -0.00001 0.00001 2.12258 a2 2.08319 -0.00184 -0.00004 -0.00001 -0.00005 2.08314 a3 2.11729 -0.00040 0.00002 0.00001 0.00004 2.11733 a4 2.11228 -0.00032 -0.00004 -0.00004 -0.00008 2.11219 a5 2.16833 -0.00015 -0.00015 -0.00028 -0.00043 2.16790 a6 1.86097 -0.00025 0.00007 -0.00001 0.00006 1.86104 a7 1.91532 -0.00012 -0.00014 0.00035 0.00020 1.91552 a8 1.98620 -0.00001 -0.00018 -0.00017 -0.00035 1.98585 a9 1.89445 -0.00014 0.00027 0.00001 0.00029 1.89474 a10 2.05163 0.00052 0.00020 0.00030 0.00050 2.05213 a11 1.89659 0.00001 0.00001 -0.00016 -0.00015 1.89644 a12 1.93319 0.00005 -0.00013 -0.00017 -0.00030 1.93288 a13 1.94327 0.00023 0.00008 0.00041 0.00048 1.94376 a14 2.11821 -0.00199 -0.00272 -0.00232 -0.00504 2.11317 a15 2.05668 0.00002 0.00016 0.00013 0.00029 2.05698 a16 2.11906 0.00019 0.00040 0.00038 0.00078 2.11984 a17 2.03503 0.00014 0.00043 0.00037 0.00080 2.03584 a18 2.06694 0.00001 -0.00019 -0.00015 -0.00034 2.06660 a19 1.86912 0.00003 -0.00001 0.00009 0.00008 1.86919 a20 1.89665 0.00000 0.00008 -0.00024 -0.00015 1.89649 a21 1.98192 -0.00008 -0.00020 0.00014 -0.00006 1.98186 a22 1.96613 -0.00001 0.00011 -0.00001 0.00011 1.96624 a23 1.87096 -0.00002 0.00002 0.00004 0.00006 1.87102 a24 1.95941 -0.00001 0.00002 0.00001 0.00003 1.95943 a25 2.00227 0.00001 -0.00007 -0.00008 -0.00015 2.00212 a26 1.90644 0.00001 -0.00010 -0.00002 -0.00011 1.90633 a27 1.96503 0.00000 -0.00002 0.00018 0.00015 1.96519 a28 1.96605 0.00000 0.00011 -0.00015 -0.00003 1.96602 a29 1.89553 -0.00001 -0.00014 -0.00011 -0.00024 1.89529 a30 2.01325 -0.00001 -0.00017 -0.00019 -0.00037 2.01288 a31 1.93014 0.00001 0.00031 0.00031 0.00062 1.93075 a32 1.89389 0.00000 0.00007 0.00014 0.00021 1.89411 a33 1.95506 -0.00003 0.00025 0.00010 0.00034 1.95540 a34 2.00170 -0.00004 -0.00036 -0.00026 -0.00062 2.00109 a35 1.96798 0.00004 -0.00006 0.00005 -0.00001 1.96797 a36 1.97516 0.00004 0.00011 0.00002 0.00013 1.97529 a37 1.90423 -0.00006 -0.00005 -0.00012 -0.00017 1.90406 a38 1.90320 -0.00011 -0.00024 -0.00030 -0.00053 1.90267 a39 1.90283 0.00004 0.00028 -0.00036 -0.00008 1.90275 a40 1.89908 0.00000 -0.00003 0.00063 0.00060 1.89968 d1 0.01198 0.00074 -0.00017 0.00056 0.00039 0.01237 d2 -0.01606 0.00027 0.00025 -0.00043 -0.00018 -0.01624 d3 0.02811 0.00017 -0.00007 -0.00015 -0.00022 0.02790 d4 3.21357 0.00005 -0.00004 0.00027 0.00024 3.21381 d6 4.91907 0.00024 0.00068 0.00164 0.00232 4.92139 d7 2.84481 0.00011 0.00075 0.00177 0.00252 2.84733 d8 0.72197 0.00005 0.00077 0.00144 0.00220 0.72417 d10 2.87014 0.00003 -0.00045 -0.00075 -0.00120 2.86894 d11 0.86925 -0.00017 -0.00075 -0.00078 -0.00153 0.86771 d12 5.03538 -0.00034 -0.00052 -0.00097 -0.00148 5.03390 d13 3.15241 -0.00065 0.00445 -0.00641 -0.00196 3.15045 d14 3.15098 0.00000 0.00038 -0.00066 -0.00028 3.15070 d15 3.15524 0.00007 -0.00022 0.00012 -0.00011 3.15513 d16 3.11308 0.00005 0.00012 -0.00036 -0.00024 3.11284 d17 3.10528 0.00001 -0.00030 0.00017 -0.00013 3.10515 d18 8.40582 -0.00022 -0.00006 0.00006 0.00000 8.40582 d19 3.53829 -0.00001 0.00325 -0.00400 -0.00075 3.53754 d20 1.47488 -0.00002 0.00327 -0.00387 -0.00061 1.47428 d21 5.59858 -0.00004 0.00335 -0.00418 -0.00083 5.59776 d22 3.16760 0.00002 -0.00068 -0.00189 -0.00257 3.16503 d23 1.12275 0.00001 -0.00075 -0.00198 -0.00273 1.12002 d24 5.23956 0.00000 -0.00073 -0.00195 -0.00268 5.23689 d25 3.05894 0.00004 0.00106 0.00236 0.00342 3.06237 d26 0.98357 0.00004 0.00116 0.00224 0.00340 0.98697 d27 5.13175 0.00006 0.00106 0.00221 0.00327 5.13502 d28 3.22875 0.00005 0.00275 0.00457 0.00732 3.23607 d29 1.12822 0.00008 0.00304 0.00485 0.00789 1.13611 d30 5.26893 0.00005 0.00288 0.00471 0.00759 5.27651 d31 2.63047 -0.00001 -0.00217 -0.00232 -0.00449 2.62598 d32 0.57496 -0.00002 -0.00238 -0.00251 -0.00489 0.57007 d33 4.70441 -0.00010 -0.00245 -0.00243 -0.00487 4.69954 d34 1.01902 0.00003 0.00022 -0.00062 -0.00040 1.01862 d35 -1.11279 -0.00001 0.00017 -0.00070 -0.00053 -1.11333 d36 3.09118 0.00002 0.00016 -0.00067 -0.00051 3.09067 d37 -2.16429 -0.00037 -0.07126 0.02365 -0.04761 -2.21190 d38 2.00769 0.00024 -0.07019 0.02498 -0.04520 1.96249 d39 -0.08035 0.00009 -0.07245 0.02513 -0.04732 -0.12767 d5 10.36120 0.00030 -0.00037 0.00046 0.00009 10.36130 d9 6.28319 0.02576 0.00000 0.00000 0.00000 6.28319 Item Value Threshold Converged? Maximum Force 0.001995 0.002500 YES RMS Force 0.000300 0.001667 YES Maximum Displacement 0.047609 0.010000 NO RMS Displacement 0.007589 0.006667 NO Predicted change in Energy=-1.108757D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.366802( 1) 3 3 N 2 1.340295( 2) 1 121.615( 42) 4 4 C 3 1.348139( 3) 2 119.355( 43) 1 0.709( 82) 0 5 5 C 4 1.360179( 4) 3 121.314( 44) 2 -0.930( 83) 0 6 6 C 1 1.399618( 5) 2 121.020( 45) 3 1.598( 84) 0 7 7 C 6 1.516766( 6) 1 124.212( 46) 2 184.138( 85) 0 8 8 Si 7 1.972557( 7) 6 106.630( 47) 1 593.659( 86) 0 9 9 C 8 1.892299( 8) 7 109.751( 48) 6 281.975( 87) 0 10 10 C 8 1.880057( 9) 7 113.781( 49) 6 163.140( 88) 0 11 11 C 8 1.884136( 10) 7 108.561( 50) 6 41.492( 89) 0 12 12 Si 7 1.936179( 11) 6 117.578( 51) 1 360.000( 90) 0 13 13 C 12 1.881394( 12) 7 108.658( 52) 6 164.378( 91) 0 14 14 C 12 1.897778( 13) 7 110.746( 53) 6 49.716( 92) 0 15 15 C 12 1.884011( 14) 7 111.369( 54) 6 288.421( 93) 0 16 16 C 3 1.495108( 15) 2 121.076( 55) 1 180.507( 94) 0 17 17 H 1 1.063910( 16) 2 117.856( 56) 3 180.522( 95) 0 18 18 H 2 1.068810( 17) 1 121.458( 57) 6 180.776( 96) 0 19 19 H 4 1.069430( 18) 3 116.645( 58) 2 178.353( 97) 0 20 20 H 5 1.066611( 19) 4 118.407( 59) 3 177.912( 98) 0 21 21 H 7 1.092281( 20) 6 107.097( 60) 1 481.618( 99) 0 22 22 H 9 1.088271( 21) 8 108.661( 61) 7 202.686(100) 0 23 23 H 9 1.086509( 22) 8 113.552( 62) 7 84.470(101) 0 24 24 H 9 1.088401( 23) 8 112.657( 63) 7 320.728(102) 0 25 25 H 10 1.089292( 24) 8 107.202( 64) 7 181.343(103) 0 26 26 H 10 1.086249( 25) 8 112.267( 65) 7 64.172(104) 0 27 27 H 10 1.083799( 26) 8 114.713( 66) 7 300.051(105) 0 28 28 H 11 1.088384( 27) 8 109.225( 67) 7 175.461(106) 0 29 29 H 11 1.086472( 28) 8 112.597( 68) 7 56.549(107) 0 30 30 H 11 1.086998( 29) 8 112.644( 69) 7 294.215(108) 0 31 31 H 13 1.088800( 30) 12 108.592( 70) 7 185.413(109) 0 32 32 H 13 1.081399( 31) 12 115.330( 71) 7 65.094(110) 0 33 33 H 13 1.089003( 32) 12 110.624( 72) 7 302.322(111) 0 34 34 H 14 1.088157( 33) 12 108.524( 73) 7 150.458(112) 0 35 35 H 14 1.088281( 34) 12 112.036( 74) 7 32.663(113) 0 36 36 H 14 1.086530( 35) 12 114.654( 75) 7 269.264(114) 0 37 37 H 15 1.088287( 36) 12 112.756( 76) 7 58.363(115) 0 38 38 H 15 1.085562( 37) 12 113.176( 77) 7 -63.789(116) 0 39 39 H 15 1.088477( 38) 12 109.095( 78) 7 177.082(117) 0 40 40 H 16 1.079084( 39) 3 109.015( 79) 2 -126.733(118) 0 41 41 H 16 1.079311( 40) 3 109.019( 80) 2 112.442(119) 0 42 42 H 16 1.077797( 41) 3 108.844( 81) 2 -7.315(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.366802 3 7 0 1.141385 0.000000 2.069391 4 6 0 2.320100 0.014538 1.415251 5 6 0 2.374450 0.010340 0.056165 6 6 0 1.198992 -0.033455 -0.721270 7 6 0 1.287619 0.054609 -2.232881 8 14 0 2.337421 -1.505503 -2.828656 9 6 0 4.179036 -1.188647 -2.530574 10 6 0 2.159972 -1.883404 -4.661773 11 6 0 1.792572 -3.010193 -1.834163 12 14 0 -0.369630 0.224002 -3.219604 13 6 0 0.027004 0.788738 -4.969861 14 6 0 -1.445685 1.608485 -2.493742 15 6 0 -1.349799 -1.384797 -3.196592 16 6 0 1.127355 -0.011338 3.564390 17 1 0 -0.940589 0.008564 -0.497116 18 1 0 -0.911625 0.013089 1.924586 19 1 0 3.202926 0.041390 2.018226 20 1 0 3.330944 0.056546 -0.413563 21 1 0 1.909391 0.921284 -2.468149 22 1 0 4.754698 -1.827329 -3.197682 23 1 0 4.502866 -1.427444 -1.521311 24 1 0 4.469103 -0.163072 -2.751199 25 1 0 2.758909 -2.769708 -4.867432 26 1 0 2.550684 -1.085134 -5.286309 27 1 0 1.148346 -2.101819 -4.983529 28 1 0 2.307038 -3.893008 -2.209054 29 1 0 0.726264 -3.201450 -1.916802 30 1 0 2.036292 -2.924639 -0.778301 31 1 0 -0.908448 0.976543 -5.494404 32 1 0 0.592688 0.085707 -5.565823 33 1 0 0.573905 1.730327 -4.954437 34 1 0 -2.050056 2.031915 -3.293447 35 1 0 -0.846366 2.420410 -2.086371 36 1 0 -2.139448 1.286033 -1.722208 37 1 0 -1.590426 -1.716751 -2.188488 38 1 0 -0.839292 -2.203258 -3.694536 39 1 0 -2.294521 -1.233633 -3.715660 40 1 0 1.730393 0.806379 3.927854 41 1 0 1.517946 -0.955298 3.912659 42 1 0 0.111812 0.111267 3.903930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366802 0.000000 3 N 2.363290 1.340295 0.000000 4 C 2.717722 2.320651 1.348139 0.000000 5 C 2.375137 2.712174 2.360855 1.360179 0.000000 6 C 1.399618 2.408058 2.791456 2.413277 1.409973 7 C 2.578120 3.823437 4.305103 3.791634 2.534343 8 Si 3.966279 5.033085 5.261930 4.507945 3.259040 9 C 5.028024 5.836674 5.639138 4.524691 3.374214 10 C 5.472185 6.675058 7.063518 6.368519 5.088340 11 C 3.954584 4.745604 4.972227 4.470568 3.610477 12 Si 3.248484 4.606726 5.505162 5.362872 4.278585 13 C 5.032132 6.385619 7.170427 6.828420 5.601548 14 C 3.300906 4.425046 5.486560 5.657033 4.863077 15 C 3.736016 4.956227 5.987841 6.057672 5.137788 16 C 3.738440 2.469909 1.495108 2.458071 3.723353 17 H 1.063910 2.087815 3.304792 3.780116 3.360894 18 H 2.129616 1.068810 2.058153 3.271616 3.780118 19 H 3.785985 3.268761 2.062590 1.069430 2.130028 20 H 3.356996 3.777312 3.310955 2.090007 1.066611 21 H 3.253659 4.381939 4.693385 4.008948 2.723648 22 H 6.014271 6.839649 6.643585 5.531626 4.430590 23 H 4.962639 5.536659 5.121551 3.932833 3.014267 24 H 5.250578 6.079261 5.859896 4.691382 3.506984 25 H 6.242976 7.358569 7.642459 6.885977 5.667299 26 H 5.968968 7.207455 7.567692 6.795098 5.456478 27 H 5.529186 6.786976 7.359441 6.840786 5.600273 28 H 5.035658 5.767554 5.900792 5.329603 4.513523 29 H 3.801430 4.643146 5.129459 4.897496 4.113966 30 H 3.647705 4.159503 4.178962 3.678448 3.069982 31 H 5.653971 6.989640 7.897243 7.687152 6.520719 32 H 5.597947 6.958442 7.655384 7.191968 5.898059 33 H 5.279190 6.578865 7.256048 6.823933 5.595217 34 H 4.379292 5.481727 6.563079 6.733492 5.906176 35 H 3.305702 4.301061 5.203835 5.298687 4.557692 36 H 3.032676 3.971537 5.176290 5.598922 5.016501 37 H 3.204086 4.256381 5.342243 5.592541 4.872531 38 H 4.382733 5.583538 6.480762 6.403928 5.412570 39 H 4.537929 5.711225 6.840622 7.012767 6.129716 40 H 4.367212 3.194290 2.109754 2.699619 4.004805 41 H 4.304144 3.114184 2.109983 2.796620 4.066768 42 H 3.907115 2.542026 2.106641 3.328576 4.464864 6 7 8 9 10 6 C 0.000000 7 C 1.516766 0.000000 8 Si 2.811410 1.972557 0.000000 9 C 3.672699 3.161424 1.892299 0.000000 10 C 4.457955 3.227446 1.880057 3.016839 0.000000 11 C 3.232931 3.131607 1.884136 3.081920 3.065944 12 Si 2.961170 1.936179 3.236071 4.812557 3.594426 13 C 4.483312 3.101476 3.896964 5.205722 3.432902 14 C 3.582169 3.154921 4.911311 6.281941 5.467578 15 C 3.801273 3.155408 3.707497 5.572259 3.835864 16 C 4.286315 5.799861 6.675914 6.917182 8.499452 17 H 2.151701 2.824874 4.298119 5.637272 5.526065 18 H 3.384881 4.703502 5.954471 6.870768 7.510760 19 H 3.395024 4.662669 5.160837 4.812210 7.029578 20 H 2.155923 2.735891 3.042985 2.598366 4.814755 21 H 2.113713 1.092281 2.490476 3.099515 3.569461 22 H 4.689739 4.061178 2.466370 1.088271 2.979817 23 H 3.674079 3.611181 2.530691 1.086509 3.944560 24 H 3.851109 3.230771 2.520354 1.088401 3.455708 25 H 5.206831 4.133076 2.435667 3.158705 1.089292 26 H 4.875725 3.495393 2.502449 3.202549 1.086249 27 H 4.737885 3.497948 2.532384 4.004492 1.083799 28 H 4.282221 4.077187 2.466781 3.304742 3.174265 29 H 3.418913 3.319178 2.510686 4.043480 3.365654 30 H 3.010527 3.398858 2.511689 3.267336 4.022539 31 H 5.314528 4.038589 4.878773 6.273343 4.276420 32 H 4.883800 3.404761 3.614986 4.868122 2.674151 33 H 4.628323 3.274796 4.254355 5.233784 3.957312 34 H 4.630136 4.021768 5.655026 7.053764 5.909854 35 H 3.473966 3.189416 5.108843 6.203006 5.847527 36 H 3.726675 3.677225 5.390664 6.833794 6.096834 37 H 3.573103 3.379768 3.985276 5.803672 4.495597 38 H 4.207488 3.429015 3.365727 5.250510 3.167560 39 H 4.755148 4.085330 4.723936 6.581291 4.599982 40 H 4.754162 6.222207 7.166847 7.189386 9.011168 41 H 4.735485 6.232225 6.813192 6.975034 8.648379 42 H 4.753459 6.248694 7.272894 7.722366 9.030223 11 12 13 14 15 11 C 0.000000 12 Si 4.129720 0.000000 13 C 5.232754 1.881394 0.000000 14 C 5.679220 1.897778 2.995323 0.000000 15 C 3.791124 1.884011 3.124792 3.076187 0.000000 16 C 6.211282 6.951181 8.642010 6.778298 7.330318 17 H 4.286113 2.790045 4.642236 2.607947 3.065302 18 H 5.530019 5.176962 7.001146 4.727804 5.326588 19 H 5.112941 6.342819 7.712222 6.665075 7.067930 20 H 3.713433 4.647166 5.675560 5.436160 5.633123 21 H 3.983980 2.498964 3.133610 3.424826 4.058443 22 H 3.468795 5.519708 5.686433 7.123559 6.120516 23 H 3.154151 5.417812 6.069374 6.748907 6.087863 24 H 4.013835 4.876737 5.055754 6.179758 5.962432 25 H 3.192547 4.633076 4.487354 6.517790 4.646629 26 H 4.024661 3.809638 3.159193 5.570007 4.435142 27 H 3.340460 3.290156 3.100471 5.166661 3.154044 28 H 1.088384 5.013535 5.894010 6.665613 4.542995 29 H 1.086472 3.825180 5.072646 5.309020 3.041073 30 H 1.086998 4.654284 5.949419 5.967924 4.436762 31 H 6.048714 2.455882 1.088800 3.113189 3.324253 32 H 4.994958 2.539670 1.081399 3.988922 3.398366 33 H 5.804636 2.483731 1.089003 3.185688 4.061361 34 H 6.505241 2.469379 2.944491 1.088157 3.489078 35 H 6.043100 2.517082 3.426315 1.088281 3.995702 36 H 5.825022 2.549973 3.935488 1.086530 3.151299 37 H 3.639123 2.513975 4.077939 3.342354 1.088287 38 H 3.322475 2.517486 3.365853 4.042153 1.085562 39 H 4.837409 2.464950 3.324527 3.207996 1.088477 40 H 6.911652 7.472309 9.059314 7.208865 8.065145 41 H 6.109336 7.471470 9.174079 7.509864 7.677882 42 H 6.744938 7.140674 8.900018 6.752604 7.402156 16 17 18 19 20 16 C 0.000000 17 H 4.557699 0.000000 18 H 2.616676 2.421879 0.000000 19 H 2.588706 4.847343 4.115714 0.000000 20 H 4.548024 4.272620 4.844401 2.435203 0.000000 21 H 6.154096 3.583353 5.298969 4.751316 2.643844 22 H 7.885497 6.565048 7.856971 5.753764 3.650669 23 H 6.266082 5.722089 6.577694 4.046682 2.191514 24 H 7.146816 5.863030 7.130655 4.938869 2.609249 25 H 9.020321 6.364334 8.206600 7.450618 5.305835 26 H 9.028499 6.026736 8.074075 7.419617 5.065165 27 H 8.799856 5.380081 7.512547 7.605210 5.505167 28 H 7.056322 5.357245 6.534858 5.843971 4.457707 29 H 6.354617 3.885627 5.269934 5.668714 4.433805 30 H 5.307773 4.188624 4.962465 4.240156 3.270570 31 H 9.337138 5.090276 7.481288 8.614958 6.680852 32 H 9.146370 5.296101 7.640318 8.020792 5.834782 33 H 8.712642 5.012572 7.244078 7.640831 5.569771 34 H 7.829480 3.625512 5.709602 7.731098 6.414903 35 H 6.460656 2.889916 4.678379 6.237325 5.082918 36 H 6.348488 2.137766 4.053029 6.639348 5.757550 37 H 6.587137 2.501947 4.513368 6.615416 5.524023 38 H 7.833532 3.889205 6.040857 7.349396 5.767354 39 H 8.136483 3.706104 5.939620 8.045188 6.649381 40 H 1.079084 5.229819 3.409201 2.529869 4.687420 41 H 1.079311 5.139994 3.285274 2.724229 4.798644 42 H 1.077797 4.526290 2.230441 3.621567 5.385773 21 22 23 24 25 21 H 0.000000 22 H 4.022793 0.000000 23 H 3.624795 1.741708 0.000000 24 H 2.794292 1.746614 1.764200 0.000000 25 H 4.483488 2.767547 4.004945 3.767990 0.000000 26 H 3.518380 3.125843 4.254810 3.310183 1.748315 27 H 4.005681 4.033654 4.867704 4.446286 1.747418 28 H 4.837629 3.351933 3.372486 4.345211 2.921123 29 H 4.324432 4.444901 4.191210 4.892525 3.608914 30 H 4.202715 3.800951 2.979538 4.175781 4.155378 31 H 4.135394 6.723678 7.130704 6.143447 5.279867 32 H 3.468066 5.156561 5.825564 4.796935 3.651529 33 H 2.935933 5.763865 6.098739 4.859196 5.003212 34 H 4.194263 7.823529 7.618951 6.900104 6.975612 35 H 3.160274 7.116897 6.613589 5.947318 6.904320 36 H 4.133107 7.707094 7.177999 6.843368 7.094743 37 H 4.391601 6.425831 6.136533 6.280800 5.215570 38 H 4.338438 5.628580 5.819231 5.764659 3.826696 39 H 4.885982 7.093114 7.145432 6.915409 5.405854 40 H 6.399539 8.176558 6.509222 7.283551 9.550041 41 H 6.662545 7.860913 6.217773 7.331027 9.051081 42 H 6.670143 8.703301 7.147183 7.959396 9.604370 26 27 28 29 30 26 H 0.000000 27 H 1.758373 0.000000 28 H 4.172890 3.499804 0.000000 29 H 4.377314 3.285141 1.750003 0.000000 30 H 4.895970 4.376005 1.748741 1.757550 0.000000 31 H 4.032296 3.737339 6.696670 5.738218 6.792079 32 H 2.298423 2.330900 5.480608 4.913104 5.836655 33 H 3.456099 3.875071 6.493287 5.794210 6.422414 34 H 5.903754 5.493078 7.434035 6.082040 6.898669 35 H 5.836814 5.729132 7.058204 5.840140 6.212111 36 H 6.350008 5.737887 6.843298 5.328009 6.004793 37 H 5.210013 3.932099 4.463937 2.764995 4.074396 38 H 3.908437 2.371181 3.867984 2.570542 4.158581 39 H 5.095587 3.770222 5.524172 4.029061 5.499411 40 H 9.442007 9.391972 7.751025 7.157581 6.013482 41 H 9.257669 8.977376 6.835801 6.297188 5.113912 42 H 9.583317 9.217325 7.630322 6.725516 5.902850 31 32 33 34 35 31 H 0.000000 32 H 1.747025 0.000000 33 H 1.748463 1.754685 0.000000 34 H 2.694678 3.991931 3.120099 0.000000 35 H 3.701796 4.430383 3.274017 1.748379 0.000000 36 H 3.980026 4.866079 4.243464 1.741586 1.758262 37 H 4.318334 4.406953 4.921093 3.935059 4.204778 38 H 3.654510 3.285064 4.365498 4.423066 4.895360 39 H 3.157532 3.674199 4.306680 3.301792 4.254851 40 H 9.786285 9.588724 9.004790 8.242628 6.739116 41 H 9.905162 9.580262 9.312851 8.577997 7.278306 42 H 9.493066 9.481989 9.016959 7.756597 6.491067 36 37 38 39 40 36 H 0.000000 37 H 3.087970 0.000000 38 H 4.213744 1.751876 0.000000 39 H 3.216615 1.749687 1.748803 0.000000 40 H 6.865052 7.402949 8.588482 8.876084 0.000000 41 H 7.081795 6.889541 8.061227 8.532503 1.774505 42 H 6.172656 6.584590 7.999894 8.102921 1.761692 41 42 41 H 0.000000 42 H 1.764894 0.000000 Interatomic angles: C1-C2-N3=121.6147 C2-N3-C4=119.3549 N3-C4-C5=121.3142 C2-C1-C6=121.0197 C1-C6-C7=124.2116 C6-C7-Si8=106.6296 C7-Si8-C9=109.7513 C7-Si8-C10=113.7806 C9-Si8-C10=106.2068 C7-Si8-C11=108.5606 C9-Si8-C11=109.3908 C10-Si8-C11=109.0763 C6-C7-Si12=117.5781 Si8-C7-Si12=111.7654 C7-Si12-C13=108.6578 C7-Si12-C14=110.7461 C13-Si12-C14=104.855 C7-Si12-C15=111.3691 C13-Si12-C15=112.1705 C14-Si12-C15=108.8626 C2-N3-C16=121.076 C4-N3-C16=119.5688 C2-C1-H17=117.8562 C6-C1-H17=121.1152 C1-C2-H18=121.458 N3-C2-H18=116.9225 N3-C4-H19=116.6448 C5-C4-H19=122.037 C4-C5-H20=118.4074 C6-C7-H21=107.0969 Si8-C7-H21=105.0429 Si12-C7-H21=107.9417 Si8-C9-H22=108.6611 Si8-C9-H23=113.5523 H22-C9-H23=106.4258 Si8-C9-H24=112.6572 H22-C9-H24=106.7244 H23-C9-H24=108.4187 Si8-C10-H25=107.2018 Si8-C10-H26=112.2673 H25-C10-H26=106.9549 Si8-C10-H27=114.713 H25-C10-H27=107.0497 H26-C10-H27=108.249 Si8-C11-H28=109.2247 Si8-C11-H29=112.5969 H28-C11-H29=107.1533 Si8-C11-H30=112.6445 H28-C11-H30=107.004 H29-C11-H30=107.9261 Si12-C13-H31=108.5923 Si12-C13-H32=115.3297 H31-C13-H32=107.2214 Si12-C13-H33=110.6241 H31-C13-H33=106.8075 H32-C13-H33=107.8912 Si12-C14-H34=108.5244 Si12-C14-H35=112.0362 H34-C14-H35=106.8969 Si12-C14-H36=114.6537 H34-C14-H36=106.4216 H35-C14-H36=107.8928 Si12-C15-H37=112.7564 Si12-C15-H38=113.1758 H37-C15-H38=107.392 Si12-C15-H39=109.0948 H37-C15-H39=106.9895 H38-C15-H39=107.1052 N3-C16-H40=109.0147 N3-C16-H41=109.0195 H40-C16-H41=110.5994 N3-C16-H42=108.8437 H40-C16-H42=109.527 H41-C16-H42=109.8052 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.501464 -1.151820 0.303794 2 6 0 -2.856847 -1.179110 0.477976 3 7 0 -3.644662 -0.198869 0.014438 4 6 0 -3.091534 0.833846 -0.652666 5 6 0 -1.747715 0.910387 -0.848567 6 6 0 -0.878523 -0.076552 -0.340157 7 6 0 0.604463 -0.012377 -0.651949 8 14 0 1.269570 1.679534 0.113589 9 6 0 0.794888 3.122351 -1.015017 10 6 0 3.139830 1.746988 0.293012 11 6 0 0.479351 1.923385 1.806533 12 14 0 1.698043 -1.519437 -0.121251 13 6 0 3.344794 -1.416088 -1.025228 14 6 0 0.923828 -3.150636 -0.705497 15 6 0 1.916482 -1.584315 1.748929 16 6 0 -5.124902 -0.235377 0.221568 17 1 0 -0.934300 -1.965451 0.688807 18 1 0 -3.338540 -1.990794 0.979471 19 1 0 -3.762652 1.577667 -1.026848 20 1 0 -1.362933 1.730303 -1.411898 21 1 0 0.700315 0.108686 -1.733261 22 1 0 1.475201 3.950526 -0.826245 23 1 0 -0.207589 3.501464 -0.836655 24 1 0 0.886592 2.876200 -2.071245 25 1 0 3.385784 2.707730 0.743610 26 1 0 3.647073 1.708111 -0.666743 27 1 0 3.561771 0.979350 0.931227 28 1 0 0.899511 2.812210 2.273476 29 1 0 0.665784 1.090012 2.478214 30 1 0 -0.595812 2.072629 1.748951 31 1 0 3.920583 -2.312646 -0.801320 32 1 0 3.961872 -0.566449 -0.766865 33 1 0 3.190434 -1.402010 -2.103144 34 1 0 1.722179 -3.868912 -0.880999 35 1 0 0.389751 -3.035099 -1.646650 36 1 0 0.246786 -3.612161 0.008055 37 1 0 0.969644 -1.651170 2.281279 38 1 0 2.452461 -0.728059 2.146416 39 1 0 2.491294 -2.471080 2.009737 40 1 0 -5.616323 -0.118565 -0.731995 41 1 0 -5.405778 0.561103 0.893610 42 1 0 -5.392978 -1.186965 0.650826 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5704841 0.3078842 0.2348773 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1427.9547377910 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.66435364 A.U. after 11 cycles Convg = 0.1031D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000747114 -0.011757726 -0.000731412 2 6 0.000026666 0.000017930 -0.000004563 3 7 -0.000150170 0.000000672 -0.000005745 4 6 0.000011212 0.000016484 -0.000004257 5 6 -0.000013808 0.000021919 0.000011500 6 6 0.001776650 0.022613208 0.001398872 7 6 -0.001295071 -0.018921637 -0.001037569 8 14 -0.000032168 -0.000003414 -0.000086764 9 6 -0.000009940 -0.000004320 0.000042531 10 6 -0.000018071 0.000008888 -0.000004026 11 6 -0.000015819 0.000021187 0.000013995 12 14 0.000452811 0.007992642 0.000491418 13 6 0.000004999 0.000007518 0.000002190 14 6 0.000008891 -0.000013524 0.000018360 15 6 0.000020894 -0.000035056 -0.000035778 16 6 0.000001871 0.000018207 0.000003014 17 1 -0.000011151 0.000015406 -0.000025787 18 1 0.000007698 0.000000364 -0.000012869 19 1 0.000008093 0.000000618 0.000007489 20 1 -0.000003969 0.000007354 0.000001464 21 1 -0.000082911 0.000050526 -0.000014434 22 1 0.000001309 -0.000001033 0.000007029 23 1 -0.000029660 0.000001997 0.000027503 24 1 -0.000000142 0.000005633 -0.000014496 25 1 -0.000005947 -0.000001966 0.000006229 26 1 0.000011069 0.000006412 -0.000008182 27 1 0.000016622 0.000009857 -0.000003214 28 1 0.000013345 -0.000000563 0.000013168 29 1 0.000002550 -0.000007306 -0.000014002 30 1 -0.000023250 0.000011545 0.000015938 31 1 0.000001465 0.000024751 0.000009317 32 1 -0.000017543 -0.000020879 -0.000006746 33 1 0.000020968 -0.000009014 -0.000000646 34 1 0.000008339 0.000007139 -0.000002941 35 1 0.000006705 -0.000007133 0.000004500 36 1 -0.000029880 -0.000024435 -0.000019272 37 1 -0.000018459 0.000000185 -0.000021511 38 1 -0.000007893 -0.000016957 -0.000012524 39 1 0.000014923 0.000020518 -0.000010936 40 1 0.000024852 -0.000008128 -0.000015855 41 1 0.000030368 -0.000022421 0.000084568 42 1 0.000040664 -0.000025450 -0.000065553 ------------------------------------------------------------------- Cartesian Forces: Max 0.022613208 RMS 0.002929051 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000001( 1) 3 N 2 -0.000035( 2) 1 -0.000070( 42) 4 C 3 -0.000006( 3) 2 -0.000004( 43) 1 0.000182( 82) 0 5 C 4 -0.000014( 4) 3 -0.000044( 44) 2 0.000064( 83) 0 6 C 1 -0.000007( 5) 2 0.000022( 45) 3 0.000146( 84) 0 7 C 6 -0.000053( 6) 1 -0.000095( 46) 2 0.000055( 85) 0 8 Si 7 -0.000084( 7) 6 -0.000249( 47) 1 0.000212( 86) 0 9 C 8 -0.000027( 8) 7 -0.000148( 48) 6 0.000233( 87) 0 10 C 8 0.000004( 9) 7 -0.000043( 49) 6 0.000089( 88) 0 11 C 8 0.000002( 10) 7 -0.000172( 50) 6 0.000017( 89) 0 12 Si 7 0.000083( 11) 6 0.000413( 51) 1 0.025856( 90) 0 13 C 12 -0.000001( 12) 7 -0.000037( 52) 6 0.000054( 91) 0 14 C 12 -0.000024( 13) 7 0.000053( 53) 6 -0.000150( 92) 0 15 C 12 0.000021( 14) 7 0.000188( 54) 6 -0.000261( 93) 0 16 C 3 0.000006( 15) 2 0.000170( 55) 1 -0.000023( 94) 0 17 H 1 0.000022( 16) 2 0.000035( 56) 3 0.000027( 95) 0 18 H 2 -0.000013( 17) 1 -0.000014( 57) 6 -0.000001( 96) 0 19 H 4 0.000011( 18) 3 -0.000003( 58) 2 -0.000001( 97) 0 20 H 5 -0.000004( 19) 4 0.000000( 59) 3 -0.000013( 98) 0 21 H 7 -0.000004( 20) 6 0.000029( 60) 1 -0.000191( 99) 0 22 H 9 -0.000003( 21) 8 0.000007( 61) 7 -0.000011( 100) 0 23 H 9 0.000016( 22) 8 -0.000069( 62) 7 -0.000030( 101) 0 24 H 9 0.000008( 23) 8 -0.000010( 63) 7 -0.000023( 102) 0 25 H 10 -0.000003( 24) 8 -0.000009( 64) 7 0.000014( 103) 0 26 H 10 0.000013( 25) 8 0.000001( 65) 7 0.000014( 104) 0 27 H 10 -0.000017( 26) 8 0.000015( 66) 7 0.000014( 105) 0 28 H 11 0.000002( 27) 8 0.000006( 67) 7 0.000036( 106) 0 29 H 11 0.000000( 28) 8 -0.000005( 68) 7 0.000030( 107) 0 30 H 11 0.000011( 29) 8 0.000004( 69) 7 0.000054( 108) 0 31 H 13 -0.000001( 30) 12 -0.000001( 70) 7 0.000052( 109) 0 32 H 13 0.000008( 31) 12 -0.000016( 71) 7 0.000047( 110) 0 33 H 13 0.000003( 32) 12 0.000003( 72) 7 0.000044( 111) 0 34 H 14 0.000000( 33) 12 -0.000002( 73) 7 -0.000022( 112) 0 35 H 14 0.000000( 34) 12 -0.000016( 74) 7 -0.000014( 113) 0 36 H 14 0.000013( 35) 12 -0.000031( 75) 7 -0.000072( 114) 0 37 H 15 -0.000016( 36) 12 0.000034( 76) 7 0.000031( 115) 0 38 H 15 0.000015( 37) 12 0.000028( 77) 7 -0.000019( 116) 0 39 H 15 -0.000005( 38) 12 -0.000052( 78) 7 0.000020( 117) 0 40 H 16 0.000002( 39) 3 -0.000036( 79) 2 -0.000048( 118) 0 41 H 16 0.000058( 40) 3 0.000141( 80) 2 0.000039( 119) 0 42 H 16 -0.000062( 41) 3 -0.000098( 81) 2 0.000040( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.025856220 RMS 0.002361702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 38 out of a maximum of 130 on scan point 20 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 35 36 37 38 Trust test= 9.31D-01 RLast= 8.31D-02 DXMaxT set to 2.00D-01 Eigenvalues --- 0.00041 0.00199 0.00249 0.00321 0.00545 Eigenvalues --- 0.00798 0.01686 0.03630 0.04107 0.04215 Eigenvalues --- 0.05484 0.06648 0.07841 0.07995 0.08105 Eigenvalues --- 0.08219 0.08311 0.08396 0.08510 0.08950 Eigenvalues --- 0.09150 0.09290 0.09584 0.09738 0.10035 Eigenvalues --- 0.10700 0.11807 0.13115 0.13842 0.16195 Eigenvalues --- 0.17258 0.17804 0.18322 0.18517 0.18756 Eigenvalues --- 0.18957 0.19593 0.19899 0.20047 0.20198 Eigenvalues --- 0.20677 0.21796 0.22054 0.22764 0.23274 Eigenvalues --- 0.23632 0.24513 0.27148 0.28438 0.29526 Eigenvalues --- 0.30043 0.30193 0.30373 0.30750 0.31204 Eigenvalues --- 0.31728 0.31766 0.32014 0.32517 0.32720 Eigenvalues --- 0.33151 0.33351 0.33395 0.33730 0.33931 Eigenvalues --- 0.34158 0.34266 0.34730 0.35123 0.35188 Eigenvalues --- 0.35686 0.36403 0.36625 0.37472 0.37623 Eigenvalues --- 0.38190 0.38398 0.38414 0.38430 0.38466 Eigenvalues --- 0.38500 0.38529 0.38564 0.38625 0.38641 Eigenvalues --- 0.38694 0.38877 0.39140 0.39290 0.39414 Eigenvalues --- 0.39561 0.39999 0.40221 0.40631 0.40833 Eigenvalues --- 0.41177 0.41256 0.41309 0.41387 0.41609 Eigenvalues --- 0.43370 0.44761 0.46814 0.47275 0.49134 Eigenvalues --- 0.51382 0.51789 0.54091 0.56302 0.58337 Eigenvalues --- 0.61628 0.68761 0.74544 0.79330 0.83968 Eigenvalues --- 1.16576 2.15772 3.50441 24.157781000.00000 RFO step: Lambda=-3.10620314D-06. Quartic linear search produced a step of 0.07410. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.58288 0.00000 -0.00007 0.00008 0.00001 2.58290 r2 2.53279 -0.00003 0.00009 -0.00018 -0.00008 2.53271 r3 2.54761 -0.00001 -0.00010 0.00013 0.00003 2.54765 r4 2.57036 -0.00001 0.00007 -0.00010 -0.00003 2.57034 r5 2.64489 -0.00001 0.00008 -0.00009 -0.00001 2.64489 r6 2.86627 -0.00005 0.00000 -0.00006 -0.00006 2.86621 r7 3.72759 -0.00008 0.00000 -0.00021 -0.00021 3.72738 r8 3.57593 -0.00003 0.00000 -0.00007 -0.00007 3.57586 r9 3.55279 0.00000 -0.00001 -0.00004 -0.00005 3.55275 r10 3.56050 0.00000 0.00000 -0.00004 -0.00005 3.56046 r11 3.65885 0.00008 0.00002 0.00012 0.00014 3.65898 r12 3.55532 0.00000 0.00000 0.00002 0.00002 3.55534 r13 3.58628 -0.00002 0.00001 0.00013 0.00013 3.58641 r14 3.56026 0.00002 0.00000 -0.00003 -0.00003 3.56023 r15 2.82534 0.00001 0.00001 0.00002 0.00002 2.82537 r16 2.01050 0.00002 0.00000 0.00006 0.00006 2.01056 r17 2.01976 -0.00001 0.00002 -0.00004 -0.00002 2.01974 r18 2.02093 0.00001 -0.00002 0.00004 0.00002 2.02095 r19 2.01560 0.00000 0.00000 -0.00003 -0.00003 2.01557 r20 2.06411 0.00000 0.00000 0.00000 0.00000 2.06412 r21 2.05653 0.00000 0.00000 0.00000 0.00000 2.05654 r22 2.05320 0.00002 0.00000 0.00000 0.00000 2.05320 r23 2.05678 0.00001 0.00000 0.00001 0.00001 2.05679 r24 2.05846 0.00000 0.00000 0.00000 0.00000 2.05846 r25 2.05271 0.00001 0.00000 0.00003 0.00003 2.05274 r26 2.04808 -0.00002 0.00000 -0.00003 -0.00003 2.04805 r27 2.05675 0.00000 0.00000 0.00001 0.00001 2.05675 r28 2.05313 0.00000 0.00000 -0.00002 -0.00002 2.05311 r29 2.05413 0.00001 0.00000 0.00001 0.00001 2.05414 r30 2.05753 0.00000 0.00000 -0.00002 -0.00002 2.05752 r31 2.04355 0.00001 0.00000 0.00006 0.00007 2.04362 r32 2.05792 0.00000 0.00000 -0.00001 -0.00001 2.05791 r33 2.05632 0.00000 0.00000 -0.00004 -0.00004 2.05628 r34 2.05655 0.00000 0.00000 -0.00002 -0.00002 2.05654 r35 2.05324 0.00001 0.00001 0.00007 0.00008 2.05332 r36 2.05656 -0.00002 0.00000 0.00000 0.00000 2.05657 r37 2.05141 0.00001 0.00000 -0.00001 -0.00001 2.05140 r38 2.05692 0.00000 0.00000 0.00000 0.00000 2.05693 r39 2.03917 0.00000 -0.00003 0.00004 0.00001 2.03918 r40 2.03960 0.00006 -0.00001 0.00020 0.00019 2.03979 r41 2.03674 -0.00006 0.00004 -0.00023 -0.00020 2.03655 a1 2.12258 -0.00007 0.00000 -0.00002 -0.00002 2.12256 a2 2.08314 0.00000 0.00000 0.00001 0.00001 2.08315 a3 2.11733 -0.00004 0.00000 0.00000 0.00000 2.11733 a4 2.11219 0.00002 -0.00001 0.00003 0.00002 2.11221 a5 2.16790 -0.00010 -0.00003 -0.00023 -0.00027 2.16763 a6 1.86104 -0.00025 0.00000 0.00005 0.00005 1.86109 a7 1.91552 -0.00015 0.00002 -0.00008 -0.00006 1.91546 a8 1.98585 -0.00004 -0.00003 -0.00025 -0.00028 1.98557 a9 1.89474 -0.00017 0.00002 0.00004 0.00006 1.89480 a10 2.05213 0.00041 0.00004 0.00005 0.00009 2.05221 a11 1.89644 -0.00004 -0.00001 -0.00025 -0.00026 1.89618 a12 1.93288 0.00005 -0.00002 -0.00036 -0.00038 1.93250 a13 1.94376 0.00019 0.00004 0.00047 0.00050 1.94426 a14 2.11317 0.00017 -0.00037 0.00074 0.00037 2.11354 a15 2.05698 0.00004 0.00002 0.00001 0.00003 2.05701 a16 2.11984 -0.00001 0.00006 -0.00007 -0.00001 2.11983 a17 2.03584 0.00000 0.00006 -0.00007 -0.00001 2.03582 a18 2.06660 0.00000 -0.00003 0.00002 -0.00001 2.06659 a19 1.86919 0.00003 0.00001 0.00009 0.00009 1.86929 a20 1.89649 0.00001 -0.00001 0.00002 0.00001 1.89651 a21 1.98186 -0.00007 0.00000 -0.00009 -0.00010 1.98177 a22 1.96624 -0.00001 0.00001 -0.00003 -0.00002 1.96622 a23 1.87102 -0.00001 0.00000 0.00005 0.00006 1.87108 a24 1.95943 0.00000 0.00000 -0.00004 -0.00004 1.95939 a25 2.00212 0.00001 -0.00001 -0.00001 -0.00002 2.00210 a26 1.90633 0.00001 -0.00001 0.00002 0.00001 1.90634 a27 1.96519 0.00000 0.00001 0.00001 0.00002 1.96521 a28 1.96602 0.00000 0.00000 -0.00001 -0.00001 1.96601 a29 1.89529 0.00000 -0.00002 -0.00007 -0.00008 1.89521 a30 2.01288 -0.00002 -0.00003 -0.00033 -0.00036 2.01253 a31 1.93075 0.00000 0.00005 0.00038 0.00042 1.93118 a32 1.89411 0.00000 0.00002 0.00018 0.00020 1.89430 a33 1.95540 -0.00002 0.00003 0.00037 0.00040 1.95580 a34 2.00109 -0.00003 -0.00005 -0.00062 -0.00067 2.00042 a35 1.96797 0.00003 0.00000 0.00010 0.00010 1.96807 a36 1.97529 0.00003 0.00001 -0.00005 -0.00004 1.97525 a37 1.90406 -0.00005 -0.00001 -0.00011 -0.00013 1.90394 a38 1.90267 -0.00004 -0.00004 -0.00012 -0.00016 1.90251 a39 1.90275 0.00014 -0.00001 0.00059 0.00058 1.90333 a40 1.89968 -0.00010 0.00004 -0.00048 -0.00044 1.89924 d1 0.01237 0.00018 0.00003 -0.00005 -0.00002 0.01235 d2 -0.01624 0.00006 -0.00001 -0.00001 -0.00003 -0.01627 d3 0.02790 0.00015 -0.00002 0.00010 0.00008 0.02797 d4 3.21381 0.00006 0.00002 0.00016 0.00018 3.21398 d6 4.92139 0.00023 0.00017 0.00089 0.00106 4.92246 d7 2.84733 0.00009 0.00019 0.00106 0.00125 2.84858 d8 0.72417 0.00002 0.00016 0.00072 0.00089 0.72506 d10 2.86894 0.00005 -0.00009 -0.00036 -0.00045 2.86849 d11 0.86771 -0.00015 -0.00011 -0.00081 -0.00092 0.86680 d12 5.03390 -0.00026 -0.00011 -0.00081 -0.00092 5.03298 d13 3.15045 -0.00002 -0.00015 0.00033 0.00019 3.15063 d14 3.15070 0.00003 -0.00002 0.00008 0.00006 3.15076 d15 3.15513 0.00000 -0.00001 0.00003 0.00002 3.15515 d16 3.11284 0.00000 -0.00002 0.00000 -0.00002 3.11282 d17 3.10515 -0.00001 -0.00001 -0.00008 -0.00009 3.10506 d18 8.40582 -0.00019 0.00000 -0.00035 -0.00035 8.40547 d19 3.53754 -0.00001 -0.00006 -0.00139 -0.00144 3.53610 d20 1.47428 -0.00003 -0.00004 -0.00144 -0.00148 1.47280 d21 5.59776 -0.00002 -0.00006 -0.00142 -0.00148 5.59628 d22 3.16503 0.00001 -0.00019 -0.00095 -0.00114 3.16389 d23 1.12002 0.00001 -0.00020 -0.00100 -0.00121 1.11881 d24 5.23689 0.00001 -0.00020 -0.00096 -0.00116 5.23572 d25 3.06237 0.00004 0.00025 0.00132 0.00157 3.06394 d26 0.98697 0.00003 0.00025 0.00131 0.00156 0.98853 d27 5.13502 0.00005 0.00024 0.00132 0.00156 5.13658 d28 3.23607 0.00005 0.00054 0.00538 0.00592 3.24199 d29 1.13611 0.00005 0.00058 0.00567 0.00626 1.14236 d30 5.27651 0.00004 0.00056 0.00556 0.00612 5.28263 d31 2.62598 -0.00002 -0.00033 -0.00602 -0.00636 2.61963 d32 0.57007 -0.00001 -0.00036 -0.00637 -0.00673 0.56334 d33 4.69954 -0.00007 -0.00036 -0.00628 -0.00664 4.69289 d34 1.01862 0.00003 -0.00003 0.00094 0.00091 1.01953 d35 -1.11333 -0.00002 -0.00004 0.00081 0.00077 -1.11256 d36 3.09067 0.00002 -0.00004 0.00093 0.00089 3.09156 d37 -2.21190 -0.00005 -0.00353 0.00326 -0.00026 -2.21217 d38 1.96249 0.00004 -0.00335 0.00315 -0.00020 1.96228 d39 -0.12767 0.00004 -0.00351 0.00318 -0.00033 -0.12800 d5 10.36130 0.00021 0.00001 -0.00009 -0.00008 10.36121 d9 6.28319 0.02586 0.00000 0.00000 0.00000 6.28319 Item Value Threshold Converged? Maximum Force 0.000413 0.002500 YES RMS Force 0.000081 0.001667 YES Maximum Displacement 0.006735 0.010000 YES RMS Displacement 0.001500 0.006667 YES Predicted change in Energy=-1.460712D-06 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! r1 1.3668 -DE/DX = 0.0 ! ! r2 1.3403 -DE/DX = 0.0 ! ! r3 1.3481 -DE/DX = 0.0 ! ! r4 1.3602 -DE/DX = 0.0 ! ! r5 1.3996 -DE/DX = 0.0 ! ! r6 1.5168 -DE/DX = -0.0001 ! ! r7 1.9726 -DE/DX = -0.0001 ! ! r8 1.8923 -DE/DX = 0.0 ! ! r9 1.8801 -DE/DX = 0.0 ! ! r10 1.8841 -DE/DX = 0.0 ! ! r11 1.9362 -DE/DX = 0.0001 ! ! r12 1.8814 -DE/DX = 0.0 ! ! r13 1.8978 -DE/DX = 0.0 ! ! r14 1.884 -DE/DX = 0.0 ! ! r15 1.4951 -DE/DX = 0.0 ! ! r16 1.0639 -DE/DX = 0.0 ! ! r17 1.0688 -DE/DX = 0.0 ! ! r18 1.0694 -DE/DX = 0.0 ! ! r19 1.0666 -DE/DX = 0.0 ! ! r20 1.0923 -DE/DX = 0.0 ! ! r21 1.0883 -DE/DX = 0.0 ! ! r22 1.0865 -DE/DX = 0.0 ! ! r23 1.0884 -DE/DX = 0.0 ! ! r24 1.0893 -DE/DX = 0.0 ! ! r25 1.0862 -DE/DX = 0.0 ! ! r26 1.0838 -DE/DX = 0.0 ! ! r27 1.0884 -DE/DX = 0.0 ! ! r28 1.0865 -DE/DX = 0.0 ! ! r29 1.087 -DE/DX = 0.0 ! ! r30 1.0888 -DE/DX = 0.0 ! ! r31 1.0814 -DE/DX = 0.0 ! ! r32 1.089 -DE/DX = 0.0 ! ! r33 1.0882 -DE/DX = 0.0 ! ! r34 1.0883 -DE/DX = 0.0 ! ! r35 1.0865 -DE/DX = 0.0 ! ! r36 1.0883 -DE/DX = 0.0 ! ! r37 1.0856 -DE/DX = 0.0 ! ! r38 1.0885 -DE/DX = 0.0 ! ! r39 1.0791 -DE/DX = 0.0 ! ! r40 1.0793 -DE/DX = 0.0001 ! ! r41 1.0778 -DE/DX = -0.0001 ! ! a1 121.6147 -DE/DX = -0.0001 ! ! a2 119.3549 -DE/DX = 0.0 ! ! a3 121.3142 -DE/DX = 0.0 ! ! a4 121.0197 -DE/DX = 0.0 ! ! a5 124.2116 -DE/DX = -0.0001 ! ! a6 106.6296 -DE/DX = -0.0002 ! ! a7 109.7513 -DE/DX = -0.0001 ! ! a8 113.7806 -DE/DX = 0.0 ! ! a9 108.5606 -DE/DX = -0.0002 ! ! a10 117.5781 -DE/DX = 0.0004 ! ! a11 108.6578 -DE/DX = 0.0 ! ! a12 110.7461 -DE/DX = 0.0001 ! ! a13 111.3691 -DE/DX = 0.0002 ! ! a14 121.076 -DE/DX = 0.0002 ! ! a15 117.8562 -DE/DX = 0.0 ! ! a16 121.458 -DE/DX = 0.0 ! ! a17 116.6448 -DE/DX = 0.0 ! ! a18 118.4074 -DE/DX = 0.0 ! ! a19 107.0969 -DE/DX = 0.0 ! ! a20 108.6611 -DE/DX = 0.0 ! ! a21 113.5523 -DE/DX = -0.0001 ! ! a22 112.6572 -DE/DX = 0.0 ! ! a23 107.2018 -DE/DX = 0.0 ! ! a24 112.2673 -DE/DX = 0.0 ! ! a25 114.713 -DE/DX = 0.0 ! ! a26 109.2247 -DE/DX = 0.0 ! ! a27 112.5969 -DE/DX = 0.0 ! ! a28 112.6445 -DE/DX = 0.0 ! ! a29 108.5923 -DE/DX = 0.0 ! ! a30 115.3297 -DE/DX = 0.0 ! ! a31 110.6241 -DE/DX = 0.0 ! ! a32 108.5244 -DE/DX = 0.0 ! ! a33 112.0362 -DE/DX = 0.0 ! ! a34 114.6537 -DE/DX = 0.0 ! ! a35 112.7564 -DE/DX = 0.0 ! ! a36 113.1758 -DE/DX = 0.0 ! ! a37 109.0948 -DE/DX = -0.0001 ! ! a38 109.0147 -DE/DX = 0.0 ! ! a39 109.0195 -DE/DX = 0.0001 ! ! a40 108.8437 -DE/DX = -0.0001 ! ! d1 0.7089 -DE/DX = 0.0002 ! ! d2 -0.9304 -DE/DX = 0.0001 ! ! d3 1.5983 -DE/DX = 0.0001 ! ! d4 184.1376 -DE/DX = 0.0001 ! ! d6 281.9751 -DE/DX = 0.0002 ! ! d7 163.1403 -DE/DX = 0.0001 ! ! d8 41.4921 -DE/DX = 0.0 ! ! d10 164.3781 -DE/DX = 0.0001 ! ! d11 49.7164 -DE/DX = -0.0001 ! ! d12 288.4212 -DE/DX = -0.0003 ! ! d13 180.5073 -DE/DX = 0.0 ! ! d14 180.5217 -DE/DX = 0.0 ! ! d15 180.7757 -DE/DX = 0.0 ! ! d16 178.3527 -DE/DX = 0.0 ! ! d17 177.912 -DE/DX = 0.0 ! ! d18 481.618 -DE/DX = -0.0002 ! ! d19 202.6861 -DE/DX = 0.0 ! ! d20 84.4699 -DE/DX = 0.0 ! ! d21 320.7278 -DE/DX = 0.0 ! ! d22 181.3428 -DE/DX = 0.0 ! ! d23 64.1724 -DE/DX = 0.0 ! ! d24 300.0514 -DE/DX = 0.0 ! ! d25 175.4607 -DE/DX = 0.0 ! ! d26 56.5492 -DE/DX = 0.0 ! ! d27 294.215 -DE/DX = 0.0001 ! ! d28 185.4133 -DE/DX = 0.0001 ! ! d29 65.0943 -DE/DX = 0.0 ! ! d30 302.322 -DE/DX = 0.0 ! ! d31 150.4578 -DE/DX = 0.0 ! ! d32 32.6626 -DE/DX = 0.0 ! ! d33 269.2635 -DE/DX = -0.0001 ! ! d34 58.3629 -DE/DX = 0.0 ! ! d35 -63.789 -DE/DX = 0.0 ! ! d36 177.0823 -DE/DX = 0.0 ! ! d37 -126.7327 -DE/DX = 0.0 ! ! d38 112.4422 -DE/DX = 0.0 ! ! d39 -7.315 -DE/DX = 0.0 ! ! d5 593.6585 -DE/DX = 0.0002 ! ! d9 360.0 -DE/DX = 0.0259 ! ------------------------------------------------------------------------ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.366802( 1) 3 3 N 2 1.340295( 2) 1 121.615( 42) 4 4 C 3 1.348139( 3) 2 119.355( 43) 1 0.709( 82) 0 5 5 C 4 1.360179( 4) 3 121.314( 44) 2 -0.930( 83) 0 6 6 C 1 1.399618( 5) 2 121.020( 45) 3 1.598( 84) 0 7 7 C 6 1.516766( 6) 1 124.212( 46) 2 184.138( 85) 0 8 8 Si 7 1.972557( 7) 6 106.630( 47) 1 593.659( 86) 0 9 9 C 8 1.892299( 8) 7 109.751( 48) 6 281.975( 87) 0 10 10 C 8 1.880057( 9) 7 113.781( 49) 6 163.140( 88) 0 11 11 C 8 1.884136( 10) 7 108.561( 50) 6 41.492( 89) 0 12 12 Si 7 1.936179( 11) 6 117.578( 51) 1 375.000( 90) 0 13 13 C 12 1.881394( 12) 7 108.658( 52) 6 164.378( 91) 0 14 14 C 12 1.897778( 13) 7 110.746( 53) 6 49.716( 92) 0 15 15 C 12 1.884011( 14) 7 111.369( 54) 6 288.421( 93) 0 16 16 C 3 1.495108( 15) 2 121.076( 55) 1 180.507( 94) 0 17 17 H 1 1.063910( 16) 2 117.856( 56) 3 180.522( 95) 0 18 18 H 2 1.068810( 17) 1 121.458( 57) 6 180.776( 96) 0 19 19 H 4 1.069430( 18) 3 116.645( 58) 2 178.353( 97) 0 20 20 H 5 1.066611( 19) 4 118.407( 59) 3 177.912( 98) 0 21 21 H 7 1.092281( 20) 6 107.097( 60) 1 481.618( 99) 0 22 22 H 9 1.088271( 21) 8 108.661( 61) 7 202.686(100) 0 23 23 H 9 1.086509( 22) 8 113.552( 62) 7 84.470(101) 0 24 24 H 9 1.088401( 23) 8 112.657( 63) 7 320.728(102) 0 25 25 H 10 1.089292( 24) 8 107.202( 64) 7 181.343(103) 0 26 26 H 10 1.086249( 25) 8 112.267( 65) 7 64.172(104) 0 27 27 H 10 1.083799( 26) 8 114.713( 66) 7 300.051(105) 0 28 28 H 11 1.088384( 27) 8 109.225( 67) 7 175.461(106) 0 29 29 H 11 1.086472( 28) 8 112.597( 68) 7 56.549(107) 0 30 30 H 11 1.086998( 29) 8 112.644( 69) 7 294.215(108) 0 31 31 H 13 1.088800( 30) 12 108.592( 70) 7 185.413(109) 0 32 32 H 13 1.081399( 31) 12 115.330( 71) 7 65.094(110) 0 33 33 H 13 1.089003( 32) 12 110.624( 72) 7 302.322(111) 0 34 34 H 14 1.088157( 33) 12 108.524( 73) 7 150.458(112) 0 35 35 H 14 1.088281( 34) 12 112.036( 74) 7 32.663(113) 0 36 36 H 14 1.086530( 35) 12 114.654( 75) 7 269.264(114) 0 37 37 H 15 1.088287( 36) 12 112.756( 76) 7 58.363(115) 0 38 38 H 15 1.085562( 37) 12 113.176( 77) 7 -63.789(116) 0 39 39 H 15 1.088477( 38) 12 109.095( 78) 7 177.082(117) 0 40 40 H 16 1.079084( 39) 3 109.015( 79) 2 -126.733(118) 0 41 41 H 16 1.079311( 40) 3 109.019( 80) 2 112.442(119) 0 42 42 H 16 1.077797( 41) 3 108.844( 81) 2 -7.315(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.366802 3 7 0 1.141385 0.000000 2.069391 4 6 0 2.320100 0.014538 1.415251 5 6 0 2.374450 0.010340 0.056165 6 6 0 1.198992 -0.033455 -0.721270 7 6 0 1.287619 0.054609 -2.232881 8 14 0 2.337421 -1.505503 -2.828656 9 6 0 4.179036 -1.188647 -2.530574 10 6 0 2.159972 -1.883404 -4.661773 11 6 0 1.792572 -3.010193 -1.834163 12 14 0 -0.282510 0.662396 -3.188956 13 6 0 0.223559 1.135613 -4.938128 14 6 0 -0.955284 2.264887 -2.426749 15 6 0 -1.644253 -0.639452 -3.170434 16 6 0 1.127355 -0.011338 3.564390 17 1 0 -0.940589 0.008564 -0.497116 18 1 0 -0.911625 0.013089 1.924586 19 1 0 3.202926 0.041390 2.018226 20 1 0 3.330944 0.056546 -0.413563 21 1 0 1.909391 0.921284 -2.468149 22 1 0 4.754698 -1.827329 -3.197682 23 1 0 4.502866 -1.427444 -1.521311 24 1 0 4.469103 -0.163072 -2.751199 25 1 0 2.758909 -2.769708 -4.867432 26 1 0 2.550684 -1.085134 -5.286309 27 1 0 1.148346 -2.101819 -4.983529 28 1 0 2.307038 -3.893008 -2.209054 29 1 0 0.726264 -3.201450 -1.916802 30 1 0 2.036292 -2.924639 -0.778301 31 1 0 -0.638503 1.567188 -5.444167 32 1 0 0.580841 0.320797 -5.552822 33 1 0 0.995072 1.903958 -4.919629 34 1 0 -1.440295 2.843430 -3.210419 35 1 0 -0.161483 2.887757 -2.018989 36 1 0 -1.698637 2.119065 -1.647832 37 1 0 -1.949223 -0.915327 -2.162835 38 1 0 -1.368785 -1.553227 -3.687711 39 1 0 -2.524656 -0.240976 -3.671323 40 1 0 1.730393 0.806379 3.927854 41 1 0 1.517946 -0.955298 3.912659 42 1 0 0.111812 0.111267 3.903930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366802 0.000000 3 N 2.363290 1.340295 0.000000 4 C 2.717722 2.320651 1.348139 0.000000 5 C 2.375137 2.712174 2.360855 1.360179 0.000000 6 C 1.399618 2.408058 2.791456 2.413277 1.409973 7 C 2.578120 3.823437 4.305103 3.791634 2.534343 8 Si 3.966279 5.033085 5.261930 4.507945 3.259040 9 C 5.028024 5.836674 5.639138 4.524691 3.374214 10 C 5.472185 6.675058 7.063518 6.368519 5.088340 11 C 3.954584 4.745604 4.972227 4.470568 3.610477 12 Si 3.269254 4.612322 5.487846 5.328416 4.244458 13 C 5.071953 6.410284 7.158027 6.783636 5.552975 14 C 3.454184 4.520322 5.453532 5.527492 4.725989 15 C 3.628239 4.868160 5.968622 6.096909 5.194530 16 C 3.738440 2.469909 1.495108 2.458071 3.723353 17 H 1.063910 2.087815 3.304792 3.780116 3.360894 18 H 2.129616 1.068810 2.058153 3.271616 3.780118 19 H 3.785985 3.268761 2.062590 1.069430 2.130028 20 H 3.356996 3.777312 3.310955 2.090007 1.066611 21 H 3.253659 4.381939 4.693385 4.008948 2.723648 22 H 6.014271 6.839649 6.643585 5.531626 4.430590 23 H 4.962639 5.536659 5.121551 3.932833 3.014267 24 H 5.250578 6.079261 5.859896 4.691382 3.506984 25 H 6.242976 7.358569 7.642459 6.885977 5.667299 26 H 5.968968 7.207455 7.567692 6.795098 5.456478 27 H 5.529186 6.786976 7.359441 6.840786 5.600273 28 H 5.035658 5.767554 5.900792 5.329603 4.513523 29 H 3.801430 4.643146 5.129459 4.897496 4.113966 30 H 3.647705 4.159503 4.178962 3.678448 3.069982 31 H 5.701116 7.018053 7.878936 7.629919 6.461835 32 H 5.592326 6.951366 7.649526 7.188383 5.896961 33 H 5.368237 6.643376 7.245196 6.742129 5.499727 34 H 4.523973 5.577678 6.528902 6.598486 5.766216 35 H 3.527256 4.452954 5.172181 5.119340 4.360819 36 H 3.176658 4.057564 5.135554 5.473733 4.892889 37 H 3.052073 4.134687 5.319908 5.647519 4.947219 38 H 4.229101 5.462069 6.469752 6.488912 5.520250 39 H 4.462126 5.640449 6.815697 7.029237 6.161052 40 H 4.367212 3.194290 2.109754 2.699619 4.004805 41 H 4.304144 3.114184 2.109983 2.796620 4.066768 42 H 3.907115 2.542026 2.106641 3.328576 4.464864 6 7 8 9 10 6 C 0.000000 7 C 1.516766 0.000000 8 Si 2.811410 1.972557 0.000000 9 C 3.672699 3.161424 1.892299 0.000000 10 C 4.457955 3.227446 1.880057 3.016839 0.000000 11 C 3.232931 3.131607 1.884136 3.081920 3.065944 12 Si 2.961170 1.936179 3.419596 4.874958 3.823088 13 C 4.483312 3.101476 3.986700 5.181148 3.597295 14 C 3.582169 3.154921 5.021880 6.188612 5.648758 15 C 3.801273 3.155408 4.089081 5.884024 4.271257 16 C 4.286315 5.799861 6.675914 6.917182 8.499452 17 H 2.151701 2.824874 4.298119 5.637272 5.526065 18 H 3.384881 4.703502 5.954471 6.870768 7.510760 19 H 3.395024 4.662669 5.160837 4.812210 7.029578 20 H 2.155923 2.735891 3.042985 2.598366 4.814755 21 H 2.113713 1.092281 2.490476 3.099515 3.569461 22 H 4.689739 4.061178 2.466370 1.088271 2.979817 23 H 3.674079 3.611181 2.530691 1.086509 3.944560 24 H 3.851109 3.230771 2.520354 1.088401 3.455708 25 H 5.206831 4.133076 2.435667 3.158705 1.089292 26 H 4.875725 3.495393 2.502449 3.202549 1.086249 27 H 4.737885 3.497948 2.532384 4.004492 1.083799 28 H 4.282221 4.077187 2.466781 3.304742 3.174265 29 H 3.418913 3.319178 2.510686 4.043480 3.365654 30 H 3.010527 3.398858 2.511689 3.267336 4.022539 31 H 5.314528 4.038589 5.013827 6.268360 4.511119 32 H 4.883800 3.404761 3.720487 4.935526 2.854142 33 H 4.628323 3.274796 4.218826 5.040775 3.970843 34 H 4.630136 4.021768 5.773222 6.949583 6.116478 35 H 3.473966 3.189416 5.118673 5.976528 5.927683 36 H 3.726675 3.677225 5.551720 6.802002 6.323959 37 H 3.573103 3.379768 4.378007 6.145364 4.905848 38 H 4.207488 3.429015 3.804762 5.678926 3.675586 39 H 4.755148 4.085330 5.094007 6.865776 5.062045 40 H 4.754162 6.222207 7.166847 7.189386 9.011168 41 H 4.735485 6.232225 6.813192 6.975034 8.648379 42 H 4.753459 6.248694 7.272894 7.722366 9.030223 11 12 13 14 15 11 C 0.000000 12 Si 4.430501 0.000000 13 C 5.411479 1.881394 0.000000 14 C 5.977319 1.897778 2.995323 0.000000 15 C 4.383811 1.884011 3.124792 3.076187 0.000000 16 C 6.211282 6.931762 8.627002 6.738867 7.309869 17 H 4.286113 2.847204 4.727375 2.968955 2.839313 18 H 5.530019 5.192851 7.045960 4.899655 5.188620 19 H 5.112941 6.296717 7.646228 6.480158 7.133083 20 H 3.713433 4.596402 5.593918 5.225078 5.730387 21 H 3.983980 2.321856 2.998126 3.164387 3.944298 22 H 3.468795 5.618920 5.686773 7.067140 6.508331 23 H 3.154151 5.481632 6.046186 6.651656 6.413081 24 H 4.013835 4.842608 4.949129 5.951826 6.146203 25 H 3.192547 4.883324 4.656665 6.715602 5.177416 26 H 4.024661 3.934430 3.235500 5.629524 4.719434 27 H 3.340460 3.592871 3.367233 5.480009 3.636542 28 H 1.088384 5.330822 6.088986 6.972073 5.207934 29 H 1.086472 4.191098 5.309542 5.741819 3.708743 30 H 1.086998 4.904582 6.088991 6.212736 4.948817 31 H 6.316223 2.455882 1.088800 3.113189 3.324253 32 H 5.137335 2.539670 1.081399 3.988922 3.398366 33 H 5.857046 2.483731 1.089003 3.185688 4.061361 34 H 6.827182 2.469379 2.944491 1.088157 3.489078 35 H 6.215972 2.517082 3.426315 1.088281 3.995702 36 H 6.207459 2.549973 3.935488 1.086530 3.151299 37 H 4.300874 2.513975 4.077939 3.342354 1.088287 38 H 3.943674 2.517486 3.365853 4.042153 1.085562 39 H 5.448135 2.464950 3.324527 3.207996 1.088477 40 H 6.911652 7.397397 8.999143 7.051318 7.991517 41 H 6.109336 7.502767 9.186064 7.528250 7.763341 42 H 6.744938 7.125185 8.901896 6.771578 7.327616 16 17 18 19 20 16 C 0.000000 17 H 4.557699 0.000000 18 H 2.616676 2.421879 0.000000 19 H 2.588706 4.847343 4.115714 0.000000 20 H 4.548024 4.272620 4.844401 2.435203 0.000000 21 H 6.154096 3.583353 5.298969 4.751316 2.643844 22 H 7.885497 6.565048 7.856971 5.753764 3.650669 23 H 6.266082 5.722089 6.577694 4.046682 2.191514 24 H 7.146816 5.863030 7.130655 4.938869 2.609249 25 H 9.020321 6.364334 8.206600 7.450618 5.305835 26 H 9.028499 6.026736 8.074075 7.419617 5.065165 27 H 8.799856 5.380081 7.512547 7.605210 5.505167 28 H 7.056322 5.357245 6.534858 5.843971 4.457707 29 H 6.354617 3.885627 5.269934 5.668714 4.433805 30 H 5.307773 4.188624 4.962465 4.240156 3.270570 31 H 9.314725 5.195564 7.535804 8.530647 6.583732 32 H 9.139614 5.288894 7.631105 8.017117 5.834799 33 H 8.698530 5.186321 7.352153 7.515158 5.401283 34 H 7.787205 3.955778 5.887155 7.533236 6.193048 35 H 6.421836 3.348560 4.937430 5.976634 4.773907 36 H 6.300167 2.520516 4.220983 6.463902 5.574414 37 H 6.563813 2.155351 4.318053 6.703821 5.646650 38 H 7.823114 3.578050 5.844674 7.483385 5.949695 39 H 8.108357 3.556280 5.829289 8.078111 6.707426 40 H 1.079084 5.229819 3.409201 2.529869 4.687420 41 H 1.079311 5.139994 3.285274 2.724229 4.798644 42 H 1.077797 4.526290 2.230441 3.621567 5.385773 21 22 23 24 25 21 H 0.000000 22 H 4.022793 0.000000 23 H 3.624795 1.741708 0.000000 24 H 2.794292 1.746614 1.764200 0.000000 25 H 4.483488 2.767547 4.004945 3.767990 0.000000 26 H 3.518380 3.125843 4.254810 3.310183 1.748315 27 H 4.005681 4.033654 4.867704 4.446286 1.747418 28 H 4.837629 3.351933 3.372486 4.345211 2.921123 29 H 4.324432 4.444901 4.191210 4.892525 3.608914 30 H 4.202715 3.800951 2.979538 4.175781 4.155378 31 H 3.970597 6.756927 7.126732 6.027729 5.539288 32 H 3.411867 5.251877 5.889967 4.816825 3.842520 33 H 2.794885 5.569775 5.911973 4.587329 4.995698 34 H 3.932684 7.758485 7.510966 6.646120 7.203216 35 H 2.890896 6.913044 6.373758 5.593390 6.974899 36 H 3.889147 7.721502 7.145094 6.668327 7.357692 37 H 4.284304 6.844356 6.504097 6.488988 5.737602 38 H 4.284504 6.149171 6.259824 6.073756 4.461998 39 H 4.739119 7.465242 7.444214 7.054456 5.978396 40 H 6.399539 8.176558 6.509222 7.283551 9.550041 41 H 6.662545 7.860913 6.217773 7.331027 9.051081 42 H 6.670143 8.703301 7.147183 7.959396 9.604370 26 27 28 29 30 26 H 0.000000 27 H 1.758373 0.000000 28 H 4.172890 3.499804 0.000000 29 H 4.377314 3.285141 1.750003 0.000000 30 H 4.895970 4.376005 1.748741 1.757550 0.000000 31 H 4.150982 4.106901 6.996850 6.086444 7.007236 32 H 2.434739 2.552494 5.649485 5.064386 5.953759 33 H 3.389551 4.009218 6.532479 5.929116 6.445936 34 H 5.972508 5.856660 7.773340 6.550419 7.160480 35 H 5.815075 5.949791 7.218621 6.154427 6.336677 36 H 6.446870 6.086710 7.246062 5.853236 6.335987 37 H 5.480337 4.354194 5.194658 3.527764 4.673179 38 H 4.258740 2.883755 4.601377 3.200310 4.684014 39 H 5.392575 4.321524 6.230636 4.734050 6.031075 40 H 9.442007 9.391972 7.751025 7.157581 6.013482 41 H 9.257669 8.977376 6.835801 6.297188 5.113912 42 H 9.583317 9.217325 7.630322 6.725516 5.902850 31 32 33 34 35 31 H 0.000000 32 H 1.747025 0.000000 33 H 1.748463 1.754685 0.000000 34 H 2.694678 3.991931 3.120099 0.000000 35 H 3.701796 4.430383 3.274017 1.748379 0.000000 36 H 3.980026 4.866079 4.243464 1.741586 1.758262 37 H 4.318334 4.406953 4.921093 3.935059 4.204778 38 H 3.654510 3.285064 4.365498 4.423066 4.895360 39 H 3.157532 3.674199 4.306680 3.301792 4.254851 40 H 9.696663 9.562451 8.945576 8.072037 6.578470 41 H 9.927910 9.596974 9.298282 8.597660 7.264572 42 H 9.490500 9.470694 9.047048 7.777384 6.547103 36 37 38 39 40 36 H 0.000000 37 H 3.087970 0.000000 38 H 4.213744 1.751876 0.000000 39 H 3.216615 1.749687 1.748803 0.000000 40 H 6.676052 7.321225 8.553916 8.772108 0.000000 41 H 7.121599 6.995319 8.152077 8.623785 1.774505 42 H 6.175033 6.489022 7.911746 8.028666 1.761692 41 42 41 H 0.000000 42 H 1.764894 0.000000 Interatomic angles: C1-C2-N3=121.6147 C2-N3-C4=119.3549 N3-C4-C5=121.3142 C2-C1-C6=121.0197 C1-C6-C7=124.2116 C6-C7-Si8=106.6296 C7-Si8-C9=109.7513 C7-Si8-C10=113.7806 C9-Si8-C10=106.2068 C7-Si8-C11=108.5606 C9-Si8-C11=109.3908 C10-Si8-C11=109.0763 C6-C7-Si12=117.5781 Si8-C7-Si12=122.0541 C7-Si12-C13=108.6578 C7-Si12-C14=110.7461 C13-Si12-C14=104.855 C7-Si12-C15=111.3691 C13-Si12-C15=112.1705 C14-Si12-C15=108.8626 C2-N3-C16=121.076 C4-N3-C16=119.5688 C2-C1-H17=117.8562 C6-C1-H17=121.1152 C1-C2-H18=121.458 N3-C2-H18=116.9225 N3-C4-H19=116.6448 C5-C4-H19=122.037 C4-C5-H20=118.4074 C6-C7-H21=107.0969 Si8-C7-H21=105.0429 Si12-C7-H21= 96.0957 Si8-C9-H22=108.6611 Si8-C9-H23=113.5523 H22-C9-H23=106.4258 Si8-C9-H24=112.6572 H22-C9-H24=106.7244 H23-C9-H24=108.4187 Si8-C10-H25=107.2018 Si8-C10-H26=112.2673 H25-C10-H26=106.9549 Si8-C10-H27=114.713 H25-C10-H27=107.0497 H26-C10-H27=108.249 Si8-C11-H28=109.2247 Si8-C11-H29=112.5969 H28-C11-H29=107.1533 Si8-C11-H30=112.6445 H28-C11-H30=107.004 H29-C11-H30=107.9261 Si12-C13-H31=108.5923 Si12-C13-H32=115.3297 H31-C13-H32=107.2214 Si12-C13-H33=110.6241 H31-C13-H33=106.8075 H32-C13-H33=107.8912 Si12-C14-H34=108.5244 Si12-C14-H35=112.0362 H34-C14-H35=106.8969 Si12-C14-H36=114.6537 H34-C14-H36=106.4216 H35-C14-H36=107.8928 Si12-C15-H37=112.7564 Si12-C15-H38=113.1758 H37-C15-H38=107.392 Si12-C15-H39=109.0948 H37-C15-H39=106.9895 H38-C15-H39=107.1052 N3-C16-H40=109.0147 N3-C16-H41=109.0195 H40-C16-H41=110.5994 N3-C16-H42=108.8437 H40-C16-H42=109.527 H41-C16-H42=109.8052 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.475780 -1.075538 0.507418 2 6 0 -2.837747 -1.111381 0.616555 3 7 0 -3.615574 -0.206714 0.005856 4 6 0 -3.044731 0.755180 -0.746725 5 6 0 -1.693948 0.837242 -0.883606 6 6 0 -0.837062 -0.067286 -0.223607 7 6 0 0.658829 -0.007712 -0.467209 8 14 0 1.257853 1.773614 0.131981 9 6 0 0.819810 3.069021 -1.176008 10 6 0 3.115183 1.900218 0.394495 11 6 0 0.378099 2.191004 1.744986 12 14 0 1.688504 -1.609595 -0.117170 13 6 0 3.373716 -1.432493 -0.934689 14 6 0 0.895873 -3.115267 -0.957559 15 6 0 1.826903 -1.946457 1.731307 16 6 0 -5.103770 -0.250604 0.142584 17 1 0 -0.916794 -1.828232 1.010301 18 1 0 -3.332122 -1.870973 1.183095 19 1 0 -3.707014 1.437572 -1.236014 20 1 0 -1.293293 1.595972 -1.517218 21 1 0 0.808233 -0.007921 -1.549224 22 1 0 1.476817 3.927352 -1.049733 23 1 0 -0.196171 3.444761 -1.091733 24 1 0 0.969386 2.706798 -2.191409 25 1 0 3.322985 2.910767 0.744016 26 1 0 3.671583 1.763542 -0.528367 27 1 0 3.515448 1.218841 1.136205 28 1 0 0.760115 3.135624 2.127523 29 1 0 0.542478 1.443174 2.515799 30 1 0 -0.694839 2.310153 1.617814 31 1 0 3.915411 -2.369994 -0.820048 32 1 0 4.002041 -0.648660 -0.534392 33 1 0 3.264898 -1.260478 -2.004501 34 1 0 1.681301 -3.826902 -1.204062 35 1 0 0.404820 -2.849956 -1.891814 36 1 0 0.177515 -3.651196 -0.343320 37 1 0 0.857226 -2.057427 2.212742 38 1 0 2.368601 -1.173199 2.267104 39 1 0 2.366345 -2.879478 1.883806 40 1 0 -5.547291 -0.252898 -0.841136 41 1 0 -5.430908 0.610797 0.704618 42 1 0 -5.378993 -1.152865 0.663953 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5371547 0.3102589 0.2324130 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1417.9184816320 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.66315722 A.U. after 16 cycles Convg = 0.6547D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000634642 -0.010291065 -0.001324273 2 6 -0.000079085 0.000061947 0.000074597 3 7 -0.000082220 -0.000093471 -0.000247740 4 6 -0.000052883 -0.000275799 0.000251627 5 6 -0.000143222 -0.000938082 -0.000182689 6 6 0.001612854 0.024026365 0.001939481 7 6 -0.001277867 -0.003076131 -0.002003168 8 14 -0.006771089 0.000372322 -0.004494875 9 6 -0.000381248 0.000699887 0.000706528 10 6 0.000535678 0.000995100 0.000530113 11 6 0.000675327 0.000420172 0.000453647 12 14 -0.004396024 -0.006839655 -0.000416485 13 6 0.000803346 0.000086404 0.001086304 14 6 0.002632019 -0.001494570 0.002234308 15 6 -0.001557811 0.001657586 -0.001306989 16 6 -0.000020564 0.000000797 0.000072609 17 1 -0.000654264 0.000419066 -0.000849457 18 1 0.000010162 -0.000003394 -0.000015502 19 1 0.000003240 0.000125731 0.000019177 20 1 -0.000054513 0.000115168 -0.000020561 21 1 0.011494547 -0.001701053 0.005643043 22 1 -0.000308731 -0.000062623 -0.000053246 23 1 0.000062408 0.000027305 0.000023451 24 1 0.000062778 -0.000025803 0.000002516 25 1 -0.000205501 -0.000057734 -0.000506931 26 1 -0.000198075 0.000322617 -0.000247651 27 1 -0.001915878 0.000374535 0.000522637 28 1 -0.000053950 0.000038780 0.000004003 29 1 -0.000943070 0.000496415 -0.000522966 30 1 -0.000197748 -0.000199781 0.000107468 31 1 0.000089674 -0.000055767 0.000230453 32 1 0.000423213 -0.001908824 -0.000078123 33 1 0.000177353 0.000148969 -0.000633246 34 1 0.000344390 -0.000385139 -0.000367980 35 1 -0.000236826 0.000680264 0.000235360 36 1 0.000938945 -0.001390800 0.000990632 37 1 -0.000507805 -0.000508646 -0.001233712 38 1 0.001479357 -0.000846480 -0.000585684 39 1 -0.000770420 -0.000855562 -0.000011953 40 1 0.000034530 -0.000005984 -0.000032805 41 1 0.000021768 -0.000021275 0.000074904 42 1 0.000041848 -0.000031790 -0.000066825 ------------------------------------------------------------------- Cartesian Forces: Max 0.024026365 RMS 0.002896387 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000073( 1) 3 N 2 -0.000284( 2) 1 -0.000831( 42) 4 C 3 -0.000260( 3) 2 -0.000744( 43) 1 -0.003813( 82) 0 5 C 4 0.000198( 4) 3 -0.000643( 44) 2 -0.001814( 83) 0 6 C 1 -0.000040( 5) 2 0.000873( 45) 3 -0.004967( 84) 0 7 C 6 -0.001066( 6) 1 -0.005887( 46) 2 -0.003673( 85) 0 8 Si 7 -0.006770( 7) 6 0.026488( 47) 1 0.028927( 86) 0 9 C 8 -0.000336( 8) 7 -0.002721( 48) 6 0.001074( 87) 0 10 C 8 -0.000451( 9) 7 -0.011214( 49) 6 -0.003207( 88) 0 11 C 8 -0.000431( 10) 7 -0.003598( 50) 6 0.002454( 89) 0 12 Si 7 -0.003276( 11) 6 0.002673( 51) 1 -0.030100( 90) 0 13 C 12 -0.000596( 12) 7 -0.006970( 52) 6 0.006853( 91) 0 14 C 12 -0.002249( 13) 7 -0.016286( 53) 6 -0.005583( 92) 0 15 C 12 0.001332( 14) 7 0.005288( 54) 6 -0.011383( 93) 0 16 C 3 0.000048( 15) 2 0.000139( 55) 1 0.000011( 94) 0 17 H 1 0.000979( 16) 2 0.000892( 56) 3 0.000734( 95) 0 18 H 2 -0.000017( 17) 1 -0.000016( 57) 6 0.000006( 96) 0 19 H 4 0.000017( 18) 3 -0.000028( 58) 2 -0.000226( 97) 0 20 H 5 -0.000035( 19) 4 0.000079( 59) 3 -0.000209( 98) 0 21 H 7 0.003978( 20) 6 -0.013433( 60) 1 0.020568( 99) 0 22 H 9 -0.000094( 21) 8 -0.000628( 61) 7 -0.000009( 100) 0 23 H 9 0.000034( 22) 8 0.000124( 62) 7 -0.000036( 101) 0 24 H 9 -0.000008( 23) 8 0.000134( 63) 7 -0.000032( 102) 0 25 H 10 0.000030( 24) 8 0.001113( 64) 7 0.000190( 103) 0 26 H 10 0.000308( 25) 8 0.000174( 65) 7 -0.000608( 104) 0 27 H 10 0.001558( 26) 8 -0.002379( 66) 7 0.001033( 105) 0 28 H 11 -0.000058( 27) 8 0.000013( 67) 7 -0.000061( 106) 0 29 H 11 0.000878( 28) 8 -0.001639( 68) 7 -0.000061( 107) 0 30 H 11 0.000044( 29) 8 0.000571( 69) 7 0.000203( 108) 0 31 H 13 -0.000200( 30) 12 -0.000305( 70) 7 0.000093( 109) 0 32 H 13 0.001622( 31) 12 -0.002233( 71) 7 -0.000082( 110) 0 33 H 13 0.000220( 32) 12 0.001311( 72) 7 0.000023( 111) 0 34 H 14 -0.000093( 33) 12 -0.001226( 73) 7 -0.000380( 112) 0 35 H 14 0.000305( 34) 12 0.001417( 74) 7 0.000157( 113) 0 36 H 14 0.000254( 35) 12 -0.002746( 75) 7 0.002602( 114) 0 37 H 15 -0.000871( 36) 12 0.002327( 76) 7 -0.000005( 115) 0 38 H 15 0.001367( 37) 12 -0.002294( 77) 7 0.000676( 116) 0 39 H 15 0.000315( 38) 12 0.002274( 78) 7 0.000121( 117) 0 40 H 16 0.000004( 39) 3 -0.000074( 79) 2 -0.000060( 118) 0 41 H 16 0.000051( 40) 3 0.000126( 80) 2 0.000025( 119) 0 42 H 16 -0.000064( 41) 3 -0.000100( 81) 2 0.000052( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.030099664 RMS 0.005778486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 130 on scan point 21 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00041 0.00199 0.00249 0.00321 0.00545 Eigenvalues --- 0.00798 0.01686 0.03630 0.04107 0.04215 Eigenvalues --- 0.05484 0.06648 0.07841 0.07995 0.08105 Eigenvalues --- 0.08219 0.08311 0.08396 0.08510 0.08950 Eigenvalues --- 0.09150 0.09290 0.09584 0.09738 0.10035 Eigenvalues --- 0.10700 0.11807 0.13115 0.13842 0.16195 Eigenvalues --- 0.17258 0.17804 0.18322 0.18517 0.18756 Eigenvalues --- 0.18957 0.19593 0.19899 0.20047 0.20198 Eigenvalues --- 0.20677 0.21796 0.22054 0.22764 0.23274 Eigenvalues --- 0.23632 0.24513 0.27148 0.28438 0.29526 Eigenvalues --- 0.30043 0.30193 0.30373 0.30750 0.31204 Eigenvalues --- 0.31728 0.31766 0.32014 0.32517 0.32720 Eigenvalues --- 0.33151 0.33351 0.33395 0.33730 0.33931 Eigenvalues --- 0.34158 0.34266 0.34730 0.35123 0.35188 Eigenvalues --- 0.35686 0.36403 0.36625 0.37472 0.37623 Eigenvalues --- 0.38190 0.38398 0.38414 0.38430 0.38466 Eigenvalues --- 0.38500 0.38529 0.38564 0.38625 0.38641 Eigenvalues --- 0.38694 0.38877 0.39140 0.39290 0.39414 Eigenvalues --- 0.39561 0.39999 0.40221 0.40631 0.40833 Eigenvalues --- 0.41177 0.41256 0.41309 0.41387 0.41609 Eigenvalues --- 0.43370 0.44761 0.46814 0.47275 0.49134 Eigenvalues --- 0.51382 0.51789 0.54091 0.56302 0.58337 Eigenvalues --- 0.61628 0.68761 0.74544 0.79330 0.83968 Eigenvalues --- 1.16576 2.15772 3.50441 24.157781000.00000 RFO step: Lambda=-1.09802527D-02. Linear search not attempted -- first point. Maximum step size ( 0.200) exceeded in Quadratic search. -- Step size scaled by 0.630 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.58288 -0.00007 0.00000 -0.00040 -0.00040 2.58248 r2 2.53279 -0.00028 0.00000 0.00090 0.00090 2.53369 r3 2.54761 -0.00026 0.00000 0.00038 0.00038 2.54799 r4 2.57036 0.00020 0.00000 0.00003 0.00003 2.57040 r5 2.64489 -0.00004 0.00000 -0.00056 -0.00056 2.64433 r6 2.86627 -0.00107 0.00000 -0.00375 -0.00375 2.86252 r7 3.72759 -0.00677 0.00000 -0.00490 -0.00490 3.72270 r8 3.57593 -0.00034 0.00000 -0.00168 -0.00168 3.57425 r9 3.55279 -0.00045 0.00000 -0.00154 -0.00154 3.55125 r10 3.56050 -0.00043 0.00000 -0.00171 -0.00171 3.55879 r11 3.65885 -0.00328 0.00000 -0.00405 -0.00405 3.65480 r12 3.55532 -0.00060 0.00000 -0.00101 -0.00101 3.55430 r13 3.58628 -0.00225 0.00000 -0.00413 -0.00413 3.58215 r14 3.56026 0.00133 0.00000 0.00262 0.00262 3.56289 r15 2.82534 0.00005 0.00000 0.00006 0.00006 2.82540 r16 2.01050 0.00098 0.00000 0.00042 0.00042 2.01092 r17 2.01976 -0.00002 0.00000 0.00003 0.00003 2.01979 r18 2.02093 0.00002 0.00000 -0.00003 -0.00003 2.02090 r19 2.01560 -0.00003 0.00000 0.00103 0.00103 2.01663 r20 2.06411 0.00398 0.00000 0.00115 0.00115 2.06526 r21 2.05653 -0.00009 0.00000 -0.00002 -0.00002 2.05652 r22 2.05320 0.00003 0.00000 -0.00038 -0.00038 2.05282 r23 2.05678 -0.00001 0.00000 0.00012 0.00012 2.05690 r24 2.05846 0.00003 0.00000 -0.00021 -0.00021 2.05826 r25 2.05271 0.00031 0.00000 -0.00013 -0.00013 2.05259 r26 2.04808 0.00156 0.00000 0.00061 0.00061 2.04869 r27 2.05675 -0.00006 0.00000 -0.00022 -0.00022 2.05653 r28 2.05313 0.00088 0.00000 0.00031 0.00031 2.05345 r29 2.05413 0.00004 0.00000 0.00119 0.00119 2.05532 r30 2.05753 -0.00020 0.00000 0.00035 0.00035 2.05789 r31 2.04355 0.00162 0.00000 0.00080 0.00080 2.04435 r32 2.05792 0.00022 0.00000 -0.00033 -0.00033 2.05758 r33 2.05632 -0.00009 0.00000 0.00009 0.00009 2.05641 r34 2.05655 0.00030 0.00000 0.00005 0.00005 2.05661 r35 2.05324 0.00025 0.00000 -0.00008 -0.00008 2.05316 r36 2.05656 -0.00087 0.00000 -0.00124 -0.00124 2.05532 r37 2.05141 0.00137 0.00000 0.00023 0.00023 2.05164 r38 2.05692 0.00032 0.00000 0.00031 0.00031 2.05723 r39 2.03917 0.00000 0.00000 -0.00002 -0.00002 2.03915 r40 2.03960 0.00005 0.00000 0.00011 0.00011 2.03971 r41 2.03674 -0.00006 0.00000 -0.00009 -0.00009 2.03665 a1 2.12258 -0.00083 0.00000 0.00010 0.00010 2.12268 a2 2.08314 -0.00074 0.00000 0.00083 0.00083 2.08397 a3 2.11733 -0.00064 0.00000 -0.00053 -0.00053 2.11680 a4 2.11219 0.00087 0.00000 -0.00186 -0.00186 2.11033 a5 2.16790 -0.00589 0.00000 0.00143 0.00143 2.16933 a6 1.86104 0.02649 0.00000 -0.00710 -0.00710 1.85394 a7 1.91552 -0.00272 0.00000 -0.00084 -0.00084 1.91469 a8 1.98585 -0.01121 0.00000 -0.00328 -0.00328 1.98257 a9 1.89474 -0.00360 0.00000 -0.00656 -0.00656 1.88818 a10 2.05213 0.00267 0.00000 -0.00767 -0.00767 2.04445 a11 1.89644 -0.00697 0.00000 0.00029 0.00029 1.89673 a12 1.93288 -0.01629 0.00000 -0.01949 -0.01949 1.91339 a13 1.94376 0.00529 0.00000 0.01581 0.01581 1.95957 a14 2.11317 0.00014 0.00000 -0.00092 -0.00092 2.11225 a15 2.05698 0.00089 0.00000 0.00224 0.00224 2.05922 a16 2.11984 -0.00002 0.00000 0.00034 0.00034 2.12018 a17 2.03584 -0.00003 0.00000 -0.00003 -0.00003 2.03581 a18 2.06660 0.00008 0.00000 0.00263 0.00263 2.06923 a19 1.86919 -0.01343 0.00000 -0.00600 -0.00600 1.86320 a20 1.89649 -0.00063 0.00000 0.00005 0.00005 1.89654 a21 1.98186 0.00012 0.00000 -0.00318 -0.00318 1.97868 a22 1.96624 0.00013 0.00000 0.00165 0.00165 1.96789 a23 1.87102 0.00111 0.00000 0.00475 0.00475 1.87577 a24 1.95943 0.00017 0.00000 0.00042 0.00042 1.95986 a25 2.00212 -0.00238 0.00000 -0.00552 -0.00552 1.99660 a26 1.90633 0.00001 0.00000 0.00421 0.00421 1.91054 a27 1.96519 -0.00164 0.00000 0.00137 0.00137 1.96656 a28 1.96602 0.00057 0.00000 -0.00783 -0.00783 1.95819 a29 1.89529 -0.00030 0.00000 -0.00275 -0.00275 1.89254 a30 2.01288 -0.00223 0.00000 -0.00289 -0.00289 2.00999 a31 1.93075 0.00131 0.00000 0.00538 0.00538 1.93613 a32 1.89411 -0.00123 0.00000 0.00454 0.00454 1.89864 a33 1.95540 0.00142 0.00000 -0.00293 -0.00293 1.95247 a34 2.00109 -0.00275 0.00000 -0.00371 -0.00371 1.99737 a35 1.96797 0.00233 0.00000 0.00773 0.00773 1.97570 a36 1.97529 -0.00229 0.00000 -0.00075 -0.00075 1.97454 a37 1.90406 0.00227 0.00000 -0.00230 -0.00230 1.90176 a38 1.90267 -0.00007 0.00000 -0.00020 -0.00020 1.90246 a39 1.90275 0.00013 0.00000 0.00035 0.00035 1.90310 a40 1.89968 -0.00010 0.00000 0.00012 0.00012 1.89980 d1 0.01237 -0.00381 0.00000 -0.00105 -0.00105 0.01133 d2 -0.01624 -0.00181 0.00000 0.00207 0.00207 -0.01417 d3 0.02790 -0.00497 0.00000 -0.00416 -0.00416 0.02374 d4 3.21381 -0.00367 0.00000 -0.01617 -0.01617 3.19764 d6 4.92139 0.00107 0.00000 0.01298 0.01298 4.93438 d7 2.84733 -0.00321 0.00000 0.00766 0.00766 2.85499 d8 0.72417 0.00245 0.00000 0.00469 0.00469 0.72886 d10 2.86894 0.00685 0.00000 -0.00828 -0.00828 2.86066 d11 0.86771 -0.00558 0.00000 -0.01089 -0.01089 0.85683 d12 5.03390 -0.01138 0.00000 -0.01403 -0.01403 5.01987 d13 3.15045 0.00001 0.00000 0.00157 0.00157 3.15202 d14 3.15070 0.00073 0.00000 -0.00175 -0.00175 3.14894 d15 3.15513 0.00001 0.00000 -0.00222 -0.00222 3.15291 d16 3.11284 -0.00023 0.00000 0.00238 0.00238 3.11522 d17 3.10515 -0.00021 0.00000 0.00287 0.00287 3.10802 d18 8.40582 0.02057 0.00000 0.13335 0.13335 8.53917 d19 3.53754 -0.00001 0.00000 -0.03065 -0.03065 3.50689 d20 1.47428 -0.00004 0.00000 -0.02758 -0.02758 1.44669 d21 5.59776 -0.00003 0.00000 -0.02899 -0.02899 5.56877 d22 3.16503 0.00019 0.00000 -0.00606 -0.00606 3.15897 d23 1.12002 -0.00061 0.00000 -0.01005 -0.01005 1.10997 d24 5.23689 0.00103 0.00000 -0.00601 -0.00601 5.23087 d25 3.06237 -0.00006 0.00000 -0.02142 -0.02142 3.04095 d26 0.98697 -0.00006 0.00000 -0.02566 -0.02566 0.96131 d27 5.13502 0.00020 0.00000 -0.02329 -0.02329 5.11173 d28 3.23607 0.00009 0.00000 0.00051 0.00051 3.23658 d29 1.13611 -0.00008 0.00000 0.00623 0.00623 1.14234 d30 5.27651 0.00002 0.00000 0.00175 0.00175 5.27826 d31 2.62598 -0.00038 0.00000 0.01911 0.01911 2.64510 d32 0.57007 0.00016 0.00000 0.01744 0.01744 0.58751 d33 4.69954 0.00260 0.00000 0.02460 0.02460 4.72413 d34 1.01862 -0.00001 0.00000 0.01426 0.01426 1.03289 d35 -1.11333 0.00068 0.00000 0.01253 0.01253 -1.10080 d36 3.09067 0.00012 0.00000 0.01556 0.01556 3.10623 d37 -2.21190 -0.00006 0.00000 -0.00317 -0.00317 -2.21507 d38 1.96249 0.00002 0.00000 -0.00329 -0.00329 1.95920 d39 -0.12767 0.00005 0.00000 -0.00313 -0.00313 -0.13080 d5 10.36130 0.02893 0.00000 0.11850 0.11850 10.47979 d9 6.54498 -0.03010 0.00000 0.00000 0.00000 6.54498 Item Value Threshold Converged? Maximum Force 0.028927 0.002500 NO RMS Force 0.005105 0.001667 NO Maximum Displacement 0.133354 0.010000 NO RMS Displacement 0.018334 0.006667 NO Predicted change in Energy=-4.961605D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.366589( 1) 3 3 N 2 1.340773( 2) 1 121.621( 42) 4 4 C 3 1.348338( 3) 2 119.402( 43) 1 0.649( 82) 0 5 5 C 4 1.360197( 4) 3 121.284( 44) 2 -0.812( 83) 0 6 6 C 1 1.399321( 5) 2 120.913( 45) 3 1.360( 84) 0 7 7 C 6 1.514782( 6) 1 124.293( 46) 2 183.211( 85) 0 8 8 Si 7 1.969966( 7) 6 106.223( 47) 1 600.448( 86) 0 9 9 C 8 1.891411( 8) 7 109.703( 48) 6 282.719( 87) 0 10 10 C 8 1.879243( 9) 7 113.593( 49) 6 163.579( 88) 0 11 11 C 8 1.883232( 10) 7 108.185( 50) 6 41.761( 89) 0 12 12 Si 7 1.934038( 11) 6 117.139( 51) 1 375.000( 90) 0 13 13 C 12 1.880857( 12) 7 108.674( 52) 6 163.903( 91) 0 14 14 C 12 1.895591( 13) 7 109.629( 53) 6 49.093( 92) 0 15 15 C 12 1.885399( 14) 7 112.275( 54) 6 287.618( 93) 0 16 16 C 3 1.495138( 15) 2 121.023( 55) 1 180.597( 94) 0 17 17 H 1 1.064134( 16) 2 117.984( 56) 3 180.421( 95) 0 18 18 H 2 1.068827( 17) 1 121.477( 57) 6 180.648( 96) 0 19 19 H 4 1.069412( 18) 3 116.643( 58) 2 178.489( 97) 0 20 20 H 5 1.067155( 19) 4 118.558( 59) 3 178.076( 98) 0 21 21 H 7 1.092891( 20) 6 106.753( 60) 1 489.259( 99) 0 22 22 H 9 1.088263( 21) 8 108.664( 61) 7 200.930(100) 0 23 23 H 9 1.086306( 22) 8 113.370( 62) 7 82.889(101) 0 24 24 H 9 1.088466( 23) 8 112.752( 63) 7 319.067(102) 0 25 25 H 10 1.089182( 24) 8 107.474( 64) 7 180.996(103) 0 26 26 H 10 1.086182( 25) 8 112.292( 65) 7 63.596(104) 0 27 27 H 10 1.084122( 26) 8 114.397( 66) 7 299.707(105) 0 28 28 H 11 1.088269( 27) 8 109.466( 67) 7 174.233(106) 0 29 29 H 11 1.086638( 28) 8 112.675( 68) 7 55.079(107) 0 30 30 H 11 1.087627( 29) 8 112.196( 69) 7 292.880(108) 0 31 31 H 13 1.088986( 30) 12 108.435( 70) 7 185.442(109) 0 32 32 H 13 1.081822( 31) 12 115.164( 71) 7 65.451(110) 0 33 33 H 13 1.088827( 32) 12 110.932( 72) 7 302.422(111) 0 34 34 H 14 1.088203( 33) 12 108.784( 73) 7 151.553(112) 0 35 35 H 14 1.088309( 34) 12 111.868( 74) 7 33.662(113) 0 36 36 H 14 1.086488( 35) 12 114.441( 75) 7 270.673(114) 0 37 37 H 15 1.087631( 36) 12 113.199( 76) 7 59.180(115) 0 38 38 H 15 1.085682( 37) 12 113.133( 77) 7 -63.071(116) 0 39 39 H 15 1.088639( 38) 12 108.963( 78) 7 177.974(117) 0 40 40 H 16 1.079071( 39) 3 109.003( 79) 2 -126.914(118) 0 41 41 H 16 1.079367( 40) 3 109.040( 80) 2 112.254(119) 0 42 42 H 16 1.077749( 41) 3 108.851( 81) 2 -7.494(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.366589 3 7 0 1.141719 0.000000 2.069547 4 6 0 2.321226 0.013303 1.416401 5 6 0 2.376092 0.010265 0.057315 6 6 0 1.200205 -0.028496 -0.718886 7 6 0 1.292165 0.039443 -2.229346 8 14 0 2.169165 -1.628686 -2.802917 9 6 0 4.030135 -1.512505 -2.485543 10 6 0 1.959731 -1.997536 -4.633665 11 6 0 1.455200 -3.046502 -1.789696 12 14 0 -0.288012 0.615167 -3.184378 13 6 0 0.206182 1.088423 -4.936355 14 6 0 -0.961185 2.204998 -2.401728 15 6 0 -1.642360 -0.696498 -3.181491 16 6 0 1.126163 -0.013357 3.564544 17 1 0 -0.939685 0.006907 -0.499324 18 1 0 -0.911474 0.011323 1.924691 19 1 0 3.203515 0.037927 2.020223 20 1 0 3.332219 0.052674 -0.414748 21 1 0 2.013920 0.825242 -2.465989 22 1 0 4.537437 -2.237164 -3.119444 23 1 0 4.308683 -1.751911 -1.463214 24 1 0 4.439685 -0.535601 -2.735914 25 1 0 2.463339 -2.941701 -4.836764 26 1 0 2.429124 -1.245872 -5.261729 27 1 0 0.929854 -2.111473 -4.952556 28 1 0 1.849990 -3.990977 -2.159070 29 1 0 0.372039 -3.104001 -1.854796 30 1 0 1.726175 -2.977574 -0.738624 31 1 0 -0.665816 1.502906 -5.440056 32 1 0 0.570143 0.273462 -5.547672 33 1 0 0.965731 1.868536 -4.928988 34 1 0 -1.476841 2.781341 -3.167309 35 1 0 -0.163193 2.835496 -2.014306 36 1 0 -1.676177 2.043458 -1.599764 37 1 0 -1.966914 -0.975043 -2.181482 38 1 0 -1.352559 -1.609941 -3.691729 39 1 0 -2.515670 -0.304405 -3.699880 40 1 0 1.730798 0.802487 3.929522 41 1 0 1.514036 -0.958698 3.912278 42 1 0 0.110652 0.111122 3.903346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366589 0.000000 3 N 2.363588 1.340773 0.000000 4 C 2.719275 2.321798 1.348338 0.000000 5 C 2.376805 2.712954 2.360691 1.360197 0.000000 6 C 1.399321 2.406347 2.789192 2.412029 1.409503 7 C 2.577059 3.821256 4.301706 3.788287 2.530725 8 Si 3.900543 4.974200 5.239195 4.530109 3.303014 9 C 4.970673 5.776555 5.601738 4.524779 3.394232 10 C 5.413090 6.620706 7.042183 6.385722 5.119561 11 C 3.821229 4.621787 4.926784 4.515691 3.688267 12 Si 3.256016 4.601378 5.479625 5.323300 4.239331 13 C 5.059128 6.399553 7.151402 6.781357 5.550466 14 C 3.399146 4.470583 5.410779 5.491435 4.690540 15 C 3.647512 4.885436 5.984113 6.111828 5.209350 16 C 3.738234 2.469702 1.495138 2.458334 3.723378 17 H 1.064134 2.089183 3.306265 3.782008 3.362178 18 H 2.129636 1.068827 2.058327 3.272417 3.780898 19 H 3.787512 3.269738 2.062735 1.069412 2.130353 20 H 3.358343 3.778838 3.312519 2.092071 1.067155 21 H 3.289073 4.407442 4.691785 3.978270 2.676269 22 H 5.943414 6.761489 6.592529 5.527213 4.451308 23 H 4.875955 5.444421 5.057594 3.918947 3.025257 24 H 5.242413 6.068624 5.852854 4.693707 3.515467 25 H 6.173810 7.294054 7.622166 6.917681 5.716093 26 H 5.927785 7.168503 7.547001 6.796659 5.465612 27 H 5.463585 6.727150 7.335744 6.856690 5.629581 28 H 4.900198 5.637431 5.857537 5.388906 4.604246 29 H 3.635039 4.488937 5.062381 4.921143 4.167859 30 H 3.520112 4.034544 4.134411 3.734108 3.159603 31 H 5.682979 7.002318 7.868929 7.625768 6.457729 32 H 5.583593 6.943115 7.643527 7.185561 5.894625 33 H 5.359009 6.637646 7.245819 6.748571 5.505043 34 H 4.466404 5.520249 6.482081 6.564887 5.737783 35 H 3.481968 4.415555 5.140106 5.089878 4.326836 36 H 3.089423 3.972976 5.057677 5.403518 4.827077 37 H 3.094887 4.172322 5.355890 5.684165 4.984451 38 H 4.248551 5.477947 6.481175 6.498046 5.530211 39 H 4.484458 5.664836 6.837795 7.047895 6.176153 40 H 4.368156 3.195039 2.109622 2.699480 4.004748 41 H 4.303177 3.113188 2.110303 2.797454 4.067281 42 H 3.906495 2.541600 2.106719 3.328829 4.464790 6 7 8 9 10 6 C 0.000000 7 C 1.514782 0.000000 8 Si 2.800478 1.969966 0.000000 9 C 3.651283 3.157635 1.891411 0.000000 10 C 4.447414 3.221130 1.879243 3.022624 0.000000 11 C 3.212478 3.121366 1.883232 3.076953 3.072953 12 Si 2.950889 1.934038 3.349345 4.864335 3.738851 13 C 4.474666 3.099615 3.973354 5.233921 3.562261 14 C 3.534412 3.130005 4.965600 6.224158 5.583421 15 C 3.819794 3.171691 3.942082 5.772990 4.095921 16 C 4.284096 5.796509 6.651443 6.876340 8.475992 17 H 2.151416 2.824038 4.200792 5.563524 5.432972 18 H 3.383678 4.702430 5.876244 6.796449 7.435817 19 H 3.394169 4.659625 5.206741 4.836225 7.068545 20 H 2.155127 2.730341 3.143727 2.687949 4.887366 21 H 2.107930 1.092891 2.481811 3.087162 3.559471 22 H 4.666692 4.062881 2.465593 1.088263 2.999142 23 H 3.631366 3.591001 2.527355 1.086306 3.953437 24 H 3.849648 3.239471 2.520831 1.088466 3.448026 25 H 5.199922 4.130072 2.438664 3.166337 1.089182 26 H 4.861036 3.484258 2.501976 3.215826 1.086182 27 H 4.726082 3.489066 2.527830 4.007076 1.084122 28 H 4.265865 4.069446 2.469176 3.316993 3.179540 29 H 3.381550 3.296689 2.511005 4.038857 3.386317 30 H 2.995679 3.393083 2.505403 3.241356 4.023229 31 H 5.302516 4.035353 4.979808 6.314571 4.449366 32 H 4.879071 3.404022 3.702529 4.953570 2.814923 33 H 4.623707 3.277225 4.266028 5.176141 4.002719 34 H 4.588740 4.008138 5.733627 7.016317 6.066126 35 H 3.426284 3.159466 5.098110 6.058975 5.892881 36 H 3.652741 3.636413 5.451502 6.781702 6.225272 37 H 3.614662 3.413659 4.233271 6.028758 4.741017 38 H 4.225561 3.442905 3.632200 5.517044 3.465363 39 H 4.771811 4.096377 4.950347 6.766216 4.875230 40 H 4.751816 6.221438 7.171366 7.197166 9.012253 41 H 4.734073 6.226160 6.780260 6.897070 8.620382 42 H 4.750963 6.245881 7.227611 7.669186 8.985883 11 12 13 14 15 11 C 0.000000 12 Si 4.288560 0.000000 13 C 5.344073 1.880857 0.000000 14 C 5.813068 1.895591 3.005631 0.000000 15 C 4.129708 1.885399 3.111687 3.080699 0.000000 16 C 6.162477 6.924080 8.621228 6.698846 7.323960 17 H 4.089480 2.829165 4.708496 2.907097 2.860516 18 H 5.361727 5.182270 7.034434 4.851040 5.206564 19 H 5.204401 6.293794 7.647321 6.449386 7.147007 20 H 3.875380 4.592747 5.593730 5.197491 5.741303 21 H 3.969879 2.420559 3.072440 3.280108 4.024428 22 H 3.453033 5.605798 5.755038 7.105123 6.369253 23 H 3.150384 5.449318 6.079533 6.656535 6.283413 24 H 4.013365 4.886360 5.040034 6.065638 6.100467 25 H 3.211222 4.790785 4.620236 6.644191 4.963630 26 H 4.030609 3.893801 3.239796 5.619814 4.605017 27 H 3.339753 3.470479 3.280747 5.358608 3.428573 28 H 1.088269 5.180625 6.017950 6.808208 4.908711 29 H 1.086638 4.004456 5.205760 5.501100 3.407931 30 H 1.087627 4.790246 6.038515 6.070163 4.745307 31 H 6.206525 2.453345 1.088986 3.132349 3.300323 32 H 5.091941 2.537391 1.081822 3.996594 3.381538 33 H 5.852549 2.487261 1.088827 3.195818 4.054045 34 H 6.667716 2.471014 2.971205 1.088203 3.481804 35 H 6.104715 2.512868 3.424481 1.088309 4.003154 36 H 5.979071 2.545194 3.948190 1.086488 3.163915 37 H 4.019366 2.520571 4.070573 3.342553 1.087631 38 H 3.683062 2.518287 3.355582 4.046114 1.085682 39 H 5.189962 2.464511 3.298078 3.224705 1.088639 40 H 6.899284 7.397179 9.000555 7.021292 8.011970 41 H 6.072471 7.489123 9.176028 7.483473 7.768729 42 H 6.647490 7.116799 8.894074 6.729571 7.343039 16 17 18 19 20 16 C 0.000000 17 H 4.558855 0.000000 18 H 2.615662 2.424184 0.000000 19 H 2.589006 4.849247 4.116184 0.000000 20 H 4.550363 4.272986 4.845989 2.438414 0.000000 21 H 6.152941 3.641597 5.338396 4.707558 2.557804 22 H 7.826737 6.473002 7.758197 5.776813 3.743166 23 H 6.199141 5.618531 6.468148 4.069306 2.304190 24 H 7.137783 5.851007 7.117252 4.947513 2.638250 25 H 8.996955 6.252059 8.113383 7.512943 5.410680 26 H 9.006659 5.966476 8.024012 7.434692 5.098532 27 H 8.773917 5.273897 7.429219 7.642585 5.571947 28 H 7.007506 5.149769 6.349897 5.960754 4.646587 29 H 6.284110 3.638087 5.063317 5.736266 4.560811 30 H 5.259643 4.008890 4.794157 4.345919 3.444804 31 H 9.305540 5.169512 7.518290 8.530747 6.583402 32 H 9.133669 5.276026 7.622344 8.016431 5.833071 33 H 8.700997 5.168964 7.344798 7.526642 5.410728 34 H 7.739756 3.886407 5.824183 7.506167 6.176510 35 H 6.395465 3.301368 4.904241 5.953028 4.745586 36 H 6.225245 2.429182 4.139581 6.398270 5.518289 37 H 6.596119 2.202063 4.352877 6.738975 5.679645 38 H 7.832410 3.602237 5.862357 7.489972 5.953993 39 H 8.131390 3.581089 5.857383 8.096039 6.716949 40 H 1.079071 5.232505 3.409822 2.529599 4.690356 41 H 1.079367 5.139589 3.282459 2.725340 4.801231 42 H 1.077749 4.527425 2.229300 3.621783 5.387749 21 22 23 24 25 21 H 0.000000 22 H 4.021626 0.000000 23 H 3.593496 1.740948 0.000000 24 H 2.794475 1.746989 1.765315 0.000000 25 H 4.473523 2.783422 4.025138 3.756173 0.000000 26 H 3.504008 3.164969 4.268200 3.305538 1.748600 27 H 3.997813 4.048549 4.870449 4.440247 1.747644 28 H 4.828772 3.349709 3.397470 4.356477 2.940616 29 H 4.302125 4.438612 4.180747 4.890684 3.645820 30 H 4.186645 3.757620 2.949005 4.161194 4.164066 31 H 4.060208 6.815219 7.152255 6.126503 5.469013 32 H 3.447568 5.285731 5.895898 4.851177 3.798270 33 H 2.872895 5.734833 6.024496 4.760022 5.038821 34 H 4.062460 7.833213 7.544972 6.796579 7.145999 35 H 2.997492 7.003509 6.430061 5.750783 6.945570 36 H 3.981358 7.696892 7.088160 6.733955 7.243312 37 H 4.378243 6.691734 6.364162 6.445543 5.526790 38 H 4.331943 5.950880 6.085729 5.968072 4.200686 39 H 4.828641 7.336128 7.325963 7.025642 5.747901 40 H 6.401815 8.173410 6.500157 7.318236 9.560508 41 H 6.641884 7.760190 6.110250 7.275775 9.021043 42 H 6.685867 8.627309 7.063591 7.952267 9.552192 26 27 28 29 30 26 H 0.000000 27 H 1.758597 0.000000 28 H 4.183001 3.490380 0.000000 29 H 4.392201 3.300361 1.750328 0.000000 30 H 4.894018 4.375098 1.749281 1.759406 0.000000 31 H 4.143215 3.980899 6.875820 5.929150 6.920967 32 H 2.417840 2.484244 5.595183 5.008376 5.918833 33 H 3.457133 3.980240 6.541273 5.876159 6.451527 34 H 5.988456 5.737501 7.612400 6.307004 7.023028 35 H 5.824382 5.856669 7.118609 5.965698 6.244106 36 H 6.409616 5.941049 7.011496 5.545860 6.126036 37 H 5.374609 4.166724 4.864681 3.179605 4.441945 38 H 4.110787 2.655302 4.274892 2.929296 4.479939 39 H 5.270362 4.087338 5.918099 4.425035 5.823068 40 H 9.442591 9.382110 7.749997 7.110922 6.006701 41 H 9.224005 8.958541 6.794766 6.258246 5.074619 42 H 9.550673 9.167226 7.523656 6.600117 5.804984 31 32 33 34 35 31 H 0.000000 32 H 1.746628 0.000000 33 H 1.748376 1.755996 0.000000 34 H 2.730849 4.018175 3.146885 0.000000 35 H 3.710012 4.425661 3.271827 1.748720 0.000000 36 H 4.007601 4.874917 4.253705 1.743962 1.757354 37 H 4.295508 4.396209 4.922919 3.914389 4.219191 38 H 3.635667 3.269329 4.359481 4.424230 4.897984 39 H 3.117137 3.642871 4.283985 3.299185 4.270162 40 H 9.696563 9.562646 8.955165 8.035535 6.561206 41 H 9.913496 9.586439 9.298488 8.547151 7.234183 42 H 9.478351 9.463574 9.045982 7.722977 6.520416 36 37 38 39 40 36 H 0.000000 37 H 3.087761 0.000000 38 H 4.222365 1.749678 0.000000 39 H 3.260014 1.748262 1.748519 0.000000 40 H 6.612148 7.360507 8.567985 8.801447 0.000000 41 H 7.040810 7.017920 8.152448 8.637800 1.774557 42 H 6.100074 6.520826 7.923901 8.054767 1.761688 41 42 41 H 0.000000 42 H 1.764675 0.000000 Interatomic angles: C1-C2-N3=121.6207 C2-N3-C4=119.4025 N3-C4-C5=121.2838 C2-C1-C6=120.9132 C1-C6-C7=124.2933 C6-C7-Si8=106.2229 C7-Si8-C9=109.7034 C7-Si8-C10=113.5927 C9-Si8-C10=106.5693 C7-Si8-C11=108.1848 C9-Si8-C11=109.207 C10-Si8-C11=109.519 C6-C7-Si12=117.1385 Si8-C7-Si12=118.166 C7-Si12-C13=108.6745 C7-Si12-C14=109.6293 C13-Si12-C14=105.4778 C7-Si12-C15=112.2751 C13-Si12-C15=111.421 C14-Si12-C15=109.1322 C2-N3-C16=121.0231 C4-N3-C16=119.5744 C2-C1-H17=117.9844 C6-C1-H17=121.0956 C1-C2-H18=121.4775 N3-C2-H18=116.8982 N3-C4-H19=116.6433 C5-C4-H19=122.0691 C4-C5-H20=118.5579 C6-C7-H21=106.7533 Si8-C7-H21=104.5838 Si12-C7-H21=102.628 Si8-C9-H22=108.6637 Si8-C9-H23=113.3701 H22-C9-H23=106.3737 Si8-C9-H24=112.7518 H22-C9-H24=106.7534 H23-C9-H24=108.5294 Si8-C10-H25=107.4739 Si8-C10-H26=112.2916 H25-C10-H26=106.9927 Si8-C10-H27=114.3968 H25-C10-H27=107.0547 H26-C10-H27=108.2504 Si8-C11-H28=109.4657 Si8-C11-H29=112.6753 H28-C11-H29=107.1785 Si8-C11-H30=112.1958 H28-C11-H30=107.0152 H29-C11-H30=108.0349 Si12-C13-H31=108.4346 Si12-C13-H32=115.1639 H31-C13-H32=107.1424 Si12-C13-H33=110.9323 H31-C13-H33=106.7991 H32-C13-H33=107.9909 Si12-C14-H34=108.7843 Si12-C14-H35=111.8684 H34-C14-H35=106.9218 Si12-C14-H36=114.4411 H34-C14-H36=106.6307 H35-C14-H36=107.8125 Si12-C15-H37=113.1994 Si12-C15-H38=113.1327 H37-C15-H38=107.2348 Si12-C15-H39=108.9628 H37-C15-H39=106.8985 H38-C15-H39=107.0599 N3-C16-H40=109.003 N3-C16-H41=109.0395 H40-C16-H41=110.6009 N3-C16-H42=108.8507 H40-C16-H42=109.5312 H41-C16-H42=109.7844 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.452372 -1.048207 0.504753 2 6 0 -2.810777 -1.087423 0.648850 3 7 0 -3.610209 -0.216500 0.016337 4 6 0 -3.065849 0.714524 -0.792910 5 6 0 -1.719544 0.798245 -0.967808 6 6 0 -0.841794 -0.073038 -0.291701 7 6 0 0.647127 -0.000349 -0.560764 8 14 0 1.247576 1.742367 0.134339 9 6 0 0.760494 3.113165 -1.074421 10 6 0 3.109634 1.861795 0.358014 11 6 0 0.394885 2.041498 1.786610 12 14 0 1.698634 -1.565797 -0.131569 13 6 0 3.365996 -1.425365 -0.990525 14 6 0 0.877435 -3.106530 -0.869837 15 6 0 1.899848 -1.803776 1.727896 16 6 0 -5.094019 -0.263201 0.193998 17 1 0 -0.873617 -1.771603 1.028319 18 1 0 -3.285889 -1.821903 1.263016 19 1 0 -3.745450 1.370433 -1.294476 20 1 0 -1.337363 1.531550 -1.642361 21 1 0 0.767991 0.079020 -1.644047 22 1 0 1.392629 3.979857 -0.891208 23 1 0 -0.264826 3.450743 -0.952683 24 1 0 0.910204 2.829907 -2.114666 25 1 0 3.328037 2.850327 0.759790 26 1 0 3.644034 1.776749 -0.583780 27 1 0 3.524789 1.138297 1.050486 28 1 0 0.788184 2.950063 2.238444 29 1 0 0.558826 1.233883 2.494892 30 1 0 -0.678237 2.179781 1.676077 31 1 0 3.916830 -2.350343 -0.826548 32 1 0 3.994150 -0.614800 -0.645928 33 1 0 3.241346 -1.319950 -2.067045 34 1 0 1.646710 -3.846957 -1.080002 35 1 0 0.381272 -2.888581 -1.813624 36 1 0 0.153751 -3.586701 -0.217017 37 1 0 0.952425 -1.911828 2.251017 38 1 0 2.440423 -0.992490 2.205702 39 1 0 2.466842 -2.715374 1.908563 40 1 0 -5.562783 -0.311270 -0.776747 41 1 0 -5.412868 0.619928 0.726399 42 1 0 -5.349272 -1.143254 0.761356 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5511794 0.3097759 0.2354733 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1423.1343681080 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.66848028 A.U. after 13 cycles Convg = 0.5020D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000766875 -0.009744560 -0.000355846 2 6 -0.000138021 -0.000062336 -0.000419189 3 7 -0.000216867 -0.000179537 0.000094758 4 6 -0.000008079 -0.000049013 -0.000159886 5 6 0.000157062 -0.000076769 0.000193361 6 6 0.002659226 0.020490146 0.000116999 7 6 -0.001089622 -0.008947746 0.000929250 8 14 -0.003487711 -0.000015850 -0.002032790 9 6 -0.000523313 0.000475088 0.000521999 10 6 -0.000134697 0.000656285 0.000360442 11 6 0.000511551 -0.000141521 0.000188648 12 14 -0.000201097 0.000805947 -0.000221782 13 6 -0.000030815 0.000253915 0.000464056 14 6 0.000893394 -0.000875439 0.001130383 15 6 -0.000102839 0.000560165 -0.000265657 16 6 0.000127962 0.000030782 -0.000038954 17 1 -0.000537639 0.000284743 -0.000501479 18 1 0.000019328 0.000014986 -0.000043325 19 1 0.000016834 0.000013044 0.000011163 20 1 0.000193311 -0.000141338 -0.000177967 21 1 0.003791503 -0.001361043 0.001511348 22 1 -0.000184985 0.000000107 -0.000224192 23 1 -0.000129377 0.000527055 0.000456918 24 1 0.000040420 -0.000107475 0.000053625 25 1 -0.000127376 -0.000000165 -0.000205004 26 1 -0.000123342 0.000336310 -0.000218753 27 1 -0.001205853 0.000388462 0.000119144 28 1 -0.000052930 0.000006651 0.000038735 29 1 -0.000627079 0.000310900 -0.000267640 30 1 -0.000437399 -0.000259690 -0.000171165 31 1 0.000148095 0.000040938 -0.000031705 32 1 0.000461271 -0.001257979 -0.000030574 33 1 0.000181674 -0.000124875 -0.000212394 34 1 -0.000029425 -0.000203962 -0.000054260 35 1 -0.000068092 0.000263053 -0.000025908 36 1 0.000456699 -0.000632734 0.000579356 37 1 -0.000433758 -0.000306342 -0.000393564 38 1 0.001114932 -0.000641671 -0.000659400 39 1 -0.000183369 -0.000339339 -0.000074892 40 1 0.000012620 -0.000010063 0.000031697 41 1 0.000045351 0.000004554 0.000051419 42 1 0.000009330 0.000016315 -0.000066979 ------------------------------------------------------------------- Cartesian Forces: Max 0.020490146 RMS 0.002280954 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000524( 1) 3 N 2 0.000255( 2) 1 -0.000076( 42) 4 C 3 0.000376( 3) 2 0.000900( 43) 1 -0.001322( 82) 0 5 C 4 -0.000001( 4) 3 0.000743( 44) 2 -0.000479( 83) 0 6 C 1 0.000020( 5) 2 -0.000220( 45) 3 -0.002167( 84) 0 7 C 6 -0.001831( 6) 1 -0.002679( 46) 2 -0.001711( 85) 0 8 Si 7 -0.004327( 7) 6 0.013987( 47) 1 0.019645( 86) 0 9 C 8 -0.000594( 8) 7 -0.004341( 48) 6 0.001451( 87) 0 10 C 8 -0.000148( 9) 7 -0.008602( 49) 6 -0.002876( 88) 0 11 C 8 0.000179( 10) 7 -0.001141( 50) 6 0.003515( 89) 0 12 Si 7 -0.002635( 11) 6 0.004896( 51) 1 -0.007438( 90) 0 13 C 12 -0.000250( 12) 7 -0.004480( 52) 6 0.004501( 91) 0 14 C 12 -0.000987( 13) 7 -0.007192( 53) 6 -0.004210( 92) 0 15 C 12 0.000220( 14) 7 -0.000630( 54) 6 -0.007651( 93) 0 16 C 3 -0.000025( 15) 2 0.000394( 55) 1 -0.000143( 94) 0 17 H 1 0.000712( 16) 2 0.000381( 56) 3 0.000499( 95) 0 18 H 2 -0.000039( 17) 1 -0.000054( 57) 6 -0.000026( 96) 0 19 H 4 0.000020( 18) 3 0.000001( 58) 2 -0.000023( 97) 0 20 H 5 0.000246( 19) 4 0.000157( 59) 3 0.000265( 98) 0 21 H 7 0.001198( 20) 6 -0.003630( 60) 1 0.007396( 99) 0 22 H 9 0.000044( 21) 8 -0.000507( 61) 7 0.000287( 100) 0 23 H 9 0.000281( 22) 8 -0.000290( 62) 7 -0.001199( 101) 0 24 H 9 -0.000094( 23) 8 0.000175( 63) 7 0.000017( 102) 0 25 H 10 -0.000021( 24) 8 0.000475( 64) 7 0.000133( 103) 0 26 H 10 0.000306( 25) 8 0.000099( 65) 7 -0.000538( 104) 0 27 H 10 0.001070( 26) 8 -0.001124( 66) 7 0.000778( 105) 0 28 H 11 -0.000038( 27) 8 0.000106( 67) 7 -0.000030( 106) 0 29 H 11 0.000625( 28) 8 -0.000848( 68) 7 -0.000050( 107) 0 30 H 11 -0.000291( 29) 8 0.000842( 69) 7 0.000360( 108) 0 31 H 13 -0.000088( 30) 12 0.000231( 70) 7 0.000126( 109) 0 32 H 13 0.001120( 31) 12 -0.001453( 71) 7 -0.000354( 110) 0 33 H 13 0.000036( 32) 12 0.000444( 72) 7 0.000412( 111) 0 34 H 14 -0.000056( 33) 12 -0.000358( 73) 7 0.000212( 112) 0 35 H 14 0.000093( 34) 12 0.000442( 74) 7 0.000268( 113) 0 36 H 14 0.000221( 35) 12 -0.001229( 75) 7 0.001370( 114) 0 37 H 15 -0.000154( 36) 12 0.001308( 76) 7 0.000173( 115) 0 38 H 15 0.001147( 37) 12 -0.001799( 77) 7 0.000126( 116) 0 39 H 15 0.000061( 38) 12 0.000757( 78) 7 0.000241( 117) 0 40 H 16 0.000010( 39) 3 0.000061( 79) 2 -0.000031( 118) 0 41 H 16 0.000029( 40) 3 0.000090( 80) 2 0.000085( 119) 0 42 H 16 -0.000028( 41) 3 -0.000125( 81) 2 -0.000032( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.019645220 RMS 0.003012063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 2 out of a maximum of 130 on scan point 21 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 Trust test= 1.07D+00 RLast= 2.01D-01 DXMaxT set to 2.83D-01 Eigenvalues --- 0.00042 0.00179 0.00240 0.00345 0.00541 Eigenvalues --- 0.00788 0.01691 0.03630 0.04104 0.04214 Eigenvalues --- 0.05422 0.06066 0.07838 0.07991 0.08098 Eigenvalues --- 0.08199 0.08311 0.08389 0.08455 0.08913 Eigenvalues --- 0.09123 0.09250 0.09480 0.09751 0.10025 Eigenvalues --- 0.10682 0.11788 0.13076 0.13755 0.16170 Eigenvalues --- 0.17269 0.17804 0.18322 0.18515 0.18756 Eigenvalues --- 0.18961 0.19587 0.19895 0.20042 0.20202 Eigenvalues --- 0.20680 0.21807 0.22058 0.22847 0.23279 Eigenvalues --- 0.23686 0.24517 0.27137 0.28438 0.29509 Eigenvalues --- 0.30016 0.30195 0.30377 0.30751 0.31209 Eigenvalues --- 0.31719 0.31765 0.32028 0.32514 0.32717 Eigenvalues --- 0.33154 0.33348 0.33398 0.33731 0.33928 Eigenvalues --- 0.34147 0.34240 0.34742 0.35123 0.35188 Eigenvalues --- 0.35685 0.36402 0.36590 0.37468 0.37622 Eigenvalues --- 0.38190 0.38397 0.38413 0.38430 0.38466 Eigenvalues --- 0.38500 0.38529 0.38564 0.38625 0.38640 Eigenvalues --- 0.38697 0.38874 0.39140 0.39290 0.39413 Eigenvalues --- 0.39564 0.39973 0.40214 0.40629 0.40829 Eigenvalues --- 0.41177 0.41256 0.41309 0.41373 0.41609 Eigenvalues --- 0.43404 0.44771 0.46801 0.47276 0.49135 Eigenvalues --- 0.51346 0.51789 0.54082 0.56295 0.58264 Eigenvalues --- 0.61628 0.68680 0.74486 0.79381 0.83965 Eigenvalues --- 1.16261 2.15771 3.50443 24.157781000.00000 RFO step: Lambda=-1.57818974D-03. Quartic linear search produced a step of 1.01226. Maximum step size ( 0.283) exceeded in Quadratic search. -- Step size scaled by 0.878 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.58248 -0.00052 -0.00041 -0.00155 -0.00196 2.58052 r2 2.53369 0.00026 0.00091 0.00111 0.00202 2.53571 r3 2.54799 0.00038 0.00038 0.00083 0.00121 2.54920 r4 2.57040 0.00000 0.00003 -0.00122 -0.00119 2.56921 r5 2.64433 0.00002 -0.00057 0.00134 0.00077 2.64511 r6 2.86252 -0.00183 -0.00380 -0.01394 -0.01773 2.84479 r7 3.72270 -0.00433 -0.00496 0.00300 -0.00196 3.72074 r8 3.57425 -0.00059 -0.00170 -0.00352 -0.00522 3.56903 r9 3.55125 -0.00015 -0.00156 0.00213 0.00057 3.55182 r10 3.55879 0.00018 -0.00173 0.00091 -0.00082 3.55797 r11 3.65480 -0.00264 -0.00409 0.00147 -0.00262 3.65218 r12 3.55430 -0.00025 -0.00103 0.00085 -0.00018 3.55412 r13 3.58215 -0.00099 -0.00418 -0.00220 -0.00638 3.57576 r14 3.56289 0.00022 0.00266 -0.00214 0.00052 3.56341 r15 2.82540 -0.00003 0.00006 -0.00065 -0.00060 2.82480 r16 2.01092 0.00071 0.00043 -0.00046 -0.00003 2.01089 r17 2.01979 -0.00004 0.00003 -0.00005 -0.00002 2.01977 r18 2.02090 0.00002 -0.00003 0.00000 -0.00004 2.02086 r19 2.01663 0.00025 0.00104 0.00074 0.00178 2.01841 r20 2.06526 0.00120 0.00117 -0.00621 -0.00504 2.06022 r21 2.05652 0.00004 -0.00002 0.00042 0.00041 2.05693 r22 2.05282 0.00028 -0.00039 0.00024 -0.00015 2.05267 r23 2.05690 -0.00009 0.00012 0.00000 0.00012 2.05703 r24 2.05826 -0.00002 -0.00021 -0.00011 -0.00032 2.05793 r25 2.05259 0.00031 -0.00013 0.00057 0.00044 2.05303 r26 2.04869 0.00107 0.00062 0.00089 0.00151 2.05020 r27 2.05653 -0.00004 -0.00022 0.00010 -0.00012 2.05641 r28 2.05345 0.00062 0.00032 -0.00016 0.00015 2.05360 r29 2.05532 -0.00029 0.00120 -0.00108 0.00013 2.05544 r30 2.05789 -0.00009 0.00036 -0.00086 -0.00050 2.05739 r31 2.04435 0.00112 0.00081 0.00032 0.00113 2.04548 r32 2.05758 0.00004 -0.00034 0.00035 0.00001 2.05760 r33 2.05641 -0.00006 0.00009 0.00067 0.00075 2.05716 r34 2.05661 0.00009 0.00005 0.00016 0.00022 2.05682 r35 2.05316 0.00022 -0.00008 -0.00152 -0.00160 2.05156 r36 2.05532 -0.00015 -0.00126 0.00186 0.00061 2.05593 r37 2.05164 0.00115 0.00023 -0.00045 -0.00022 2.05142 r38 2.05723 0.00006 0.00031 -0.00030 0.00001 2.05724 r39 2.03915 0.00001 -0.00002 -0.00013 -0.00015 2.03900 r40 2.03971 0.00003 0.00011 0.00002 0.00013 2.03983 r41 2.03665 -0.00003 -0.00009 0.00026 0.00017 2.03682 a1 2.12268 -0.00008 0.00011 0.00097 0.00108 2.12376 a2 2.08397 0.00090 0.00084 -0.00038 0.00047 2.08443 a3 2.11680 0.00074 -0.00054 0.00044 -0.00010 2.11670 a4 2.11033 -0.00022 -0.00188 -0.00100 -0.00288 2.10745 a5 2.16933 -0.00268 0.00144 0.00440 0.00584 2.17517 a6 1.85394 0.01399 -0.00719 -0.00630 -0.01349 1.84045 a7 1.91469 -0.00434 -0.00085 -0.00802 -0.00887 1.90582 a8 1.98257 -0.00860 -0.00332 -0.01713 -0.02045 1.96212 a9 1.88818 -0.00114 -0.00664 0.01966 0.01303 1.90121 a10 2.04445 0.00490 -0.00777 0.01175 0.00398 2.04844 a11 1.89673 -0.00448 0.00029 -0.00627 -0.00597 1.89076 a12 1.91339 -0.00719 -0.01973 0.02653 0.00679 1.92019 a13 1.95957 -0.00063 0.01601 -0.01725 -0.00124 1.95833 a14 2.11225 0.00039 -0.00093 0.00020 -0.00074 2.11151 a15 2.05922 0.00038 0.00226 0.00038 0.00265 2.06186 a16 2.12018 -0.00005 0.00034 -0.00042 -0.00007 2.12011 a17 2.03581 0.00000 -0.00003 -0.00023 -0.00026 2.03555 a18 2.06923 0.00016 0.00266 0.00198 0.00464 2.07386 a19 1.86320 -0.00363 -0.00607 0.02807 0.02200 1.88520 a20 1.89654 -0.00051 0.00005 0.00062 0.00067 1.89721 a21 1.97868 -0.00029 -0.00322 0.00249 -0.00073 1.97795 a22 1.96789 0.00017 0.00167 -0.00467 -0.00300 1.96489 a23 1.87577 0.00047 0.00481 0.00257 0.00738 1.88315 a24 1.95986 0.00010 0.00043 -0.00001 0.00042 1.96028 a25 1.99660 -0.00112 -0.00559 -0.00113 -0.00672 1.98988 a26 1.91054 0.00011 0.00426 -0.00510 -0.00084 1.90970 a27 1.96656 -0.00085 0.00138 0.00099 0.00238 1.96893 a28 1.95819 0.00084 -0.00793 0.00577 -0.00216 1.95603 a29 1.89254 0.00023 -0.00279 0.01040 0.00762 1.90016 a30 2.00999 -0.00145 -0.00293 -0.00546 -0.00839 2.00160 a31 1.93613 0.00044 0.00545 -0.00413 0.00131 1.93745 a32 1.89864 -0.00036 0.00459 -0.00626 -0.00167 1.89698 a33 1.95247 0.00044 -0.00296 -0.00533 -0.00829 1.94418 a34 1.99737 -0.00123 -0.00376 0.01360 0.00984 2.00721 a35 1.97570 0.00131 0.00783 0.00029 0.00812 1.98382 a36 1.97454 -0.00180 -0.00076 0.00056 -0.00020 1.97434 a37 1.90176 0.00076 -0.00233 -0.00374 -0.00607 1.89569 a38 1.90246 0.00006 -0.00021 0.00035 0.00015 1.90261 a39 1.90310 0.00009 0.00035 0.00040 0.00076 1.90385 a40 1.89980 -0.00013 0.00012 0.00008 0.00020 1.90001 d1 0.01133 -0.00132 -0.00106 -0.00229 -0.00335 0.00798 d2 -0.01417 -0.00048 0.00210 0.00168 0.00378 -0.01039 d3 0.02374 -0.00217 -0.00421 -0.00014 -0.00434 0.01939 d4 3.19764 -0.00171 -0.01637 0.00011 -0.01626 3.18138 d6 4.93438 0.00145 0.01314 0.01461 0.02775 4.96213 d7 2.85499 -0.00288 0.00775 0.01608 0.02383 2.87882 d8 0.72886 0.00351 0.00475 0.02685 0.03160 0.76047 d10 2.86066 0.00450 -0.00839 -0.03242 -0.04080 2.81985 d11 0.85683 -0.00421 -0.01102 -0.03951 -0.05053 0.80630 d12 5.01987 -0.00765 -0.01420 -0.03763 -0.05183 4.96804 d13 3.15202 -0.00014 0.00159 -0.00652 -0.00493 3.14709 d14 3.14894 0.00050 -0.00178 -0.00139 -0.00316 3.14578 d15 3.15291 -0.00003 -0.00225 0.00014 -0.00211 3.15080 d16 3.11522 -0.00002 0.00241 0.00346 0.00587 3.12108 d17 3.10802 0.00026 0.00290 0.00703 0.00993 3.11795 d18 8.53917 0.00740 0.13499 0.00912 0.14411 8.68328 d19 3.50689 0.00029 -0.03102 -0.02162 -0.05264 3.45426 d20 1.44669 -0.00120 -0.02792 -0.03053 -0.05845 1.38824 d21 5.56877 0.00002 -0.02934 -0.02488 -0.05422 5.51455 d22 3.15897 0.00013 -0.00613 -0.01444 -0.02057 3.13840 d23 1.10997 -0.00054 -0.01018 -0.01651 -0.02669 1.08328 d24 5.23087 0.00078 -0.00608 -0.01324 -0.01933 5.21155 d25 3.04095 -0.00003 -0.02168 -0.01064 -0.03232 3.00862 d26 0.96131 -0.00005 -0.02598 -0.00744 -0.03342 0.92789 d27 5.11173 0.00036 -0.02358 -0.01096 -0.03454 5.07719 d28 3.23658 0.00013 0.00051 -0.01561 -0.01509 3.22149 d29 1.14234 -0.00035 0.00631 -0.02178 -0.01547 1.12687 d30 5.27826 0.00041 0.00177 -0.00902 -0.00725 5.27102 d31 2.64510 0.00021 0.01935 0.14608 0.16542 2.81052 d32 0.58751 0.00027 0.01766 0.15334 0.17099 0.75851 d33 4.72413 0.00137 0.02490 0.14676 0.17166 4.89579 d34 1.03289 0.00017 0.01444 0.01003 0.02447 1.05736 d35 -1.10080 0.00013 0.01268 0.00634 0.01902 -1.08178 d36 3.10623 0.00024 0.01575 0.00713 0.02289 3.12912 d37 -2.21507 -0.00003 -0.00321 -0.00426 -0.00747 -2.22255 d38 1.95920 0.00009 -0.00333 -0.00333 -0.00666 1.95253 d39 -0.13080 -0.00003 -0.00317 -0.00408 -0.00725 -0.13806 d5 10.47979 0.01965 0.11995 0.03575 0.15570 10.63549 d9 6.54498 -0.00744 0.00000 0.00000 0.00000 6.54498 Item Value Threshold Converged? Maximum Force 0.019645 0.002500 NO RMS Force 0.002947 0.001667 NO Maximum Displacement 0.171660 0.010000 NO RMS Displacement 0.036449 0.006667 NO Predicted change in Energy=-2.844163D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.365553( 1) 3 3 N 2 1.341841( 2) 1 121.682( 42) 4 4 C 3 1.348976( 3) 2 119.429( 43) 1 0.457( 82) 0 5 5 C 4 1.359568( 4) 3 121.278( 44) 2 -0.595( 83) 0 6 6 C 1 1.399731( 5) 2 120.748( 45) 3 1.111( 84) 0 7 7 C 6 1.505397( 6) 1 124.628( 46) 2 182.280( 85) 0 8 8 Si 7 1.968929( 7) 6 105.450( 47) 1 609.369( 86) 0 9 9 C 8 1.888648( 8) 7 109.195( 48) 6 284.309( 87) 0 10 10 C 8 1.879543( 9) 7 112.421( 49) 6 164.944( 88) 0 11 11 C 8 1.882797( 10) 7 108.931( 50) 6 43.572( 89) 0 12 12 Si 7 1.932651( 11) 6 117.367( 51) 1 375.000( 90) 0 13 13 C 12 1.880761( 12) 7 108.332( 52) 6 161.566( 91) 0 14 14 C 12 1.892213( 13) 7 110.019( 53) 6 46.198( 92) 0 15 15 C 12 1.885674( 14) 7 112.204( 54) 6 284.648( 93) 0 16 16 C 3 1.494822( 15) 2 120.981( 55) 1 180.315( 94) 0 17 17 H 1 1.064116( 16) 2 118.136( 56) 3 180.240( 95) 0 18 18 H 2 1.068818( 17) 1 121.473( 57) 6 180.528( 96) 0 19 19 H 4 1.069392( 18) 3 116.628( 58) 2 178.825( 97) 0 20 20 H 5 1.068096( 19) 4 118.824( 59) 3 178.645( 98) 0 21 21 H 7 1.090222( 20) 6 108.014( 60) 1 497.515( 99) 0 22 22 H 9 1.088478( 21) 8 108.702( 61) 7 197.914(100) 0 23 23 H 9 1.086227( 22) 8 113.328( 62) 7 79.541(101) 0 24 24 H 9 1.088532( 23) 8 112.580( 63) 7 315.960(102) 0 25 25 H 10 1.089012( 24) 8 107.897( 64) 7 179.817(103) 0 26 26 H 10 1.086416( 25) 8 112.316( 65) 7 62.067(104) 0 27 27 H 10 1.084920( 26) 8 114.012( 66) 7 298.600(105) 0 28 28 H 11 1.088204( 27) 8 109.418( 67) 7 172.381(106) 0 29 29 H 11 1.086719( 28) 8 112.811( 68) 7 53.164(107) 0 30 30 H 11 1.087693( 29) 8 112.072( 69) 7 290.902(108) 0 31 31 H 13 1.088722( 30) 12 108.871( 70) 7 184.578(109) 0 32 32 H 13 1.082421( 31) 12 114.683( 71) 7 64.565(110) 0 33 33 H 13 1.088834( 32) 12 111.008( 72) 7 302.007(111) 0 34 34 H 14 1.088602( 33) 12 108.689( 73) 7 161.031(112) 0 35 35 H 14 1.088424( 34) 12 111.393( 74) 7 43.459(113) 0 36 36 H 14 1.085640( 35) 12 115.005( 75) 7 280.508(114) 0 37 37 H 15 1.087953( 36) 12 113.664( 76) 7 60.582(115) 0 38 38 H 15 1.085564( 37) 12 113.122( 77) 7 -61.981(116) 0 39 39 H 15 1.088642( 38) 12 108.615( 78) 7 179.285(117) 0 40 40 H 16 1.078991( 39) 3 109.011( 79) 2 -127.342(118) 0 41 41 H 16 1.079433( 40) 3 109.083( 80) 2 111.872(119) 0 42 42 H 16 1.077837( 41) 3 108.862( 81) 2 -7.910(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.365553 3 7 0 1.141870 0.000000 2.070302 4 6 0 2.322962 0.009375 1.418636 5 6 0 2.379711 0.006760 0.060255 6 6 0 1.202734 -0.023330 -0.715635 7 6 0 1.306035 0.023951 -2.216740 8 14 0 1.938082 -1.761250 -2.755492 9 6 0 3.781708 -1.908809 -2.373052 10 6 0 1.711433 -2.077197 -4.594375 11 6 0 0.994411 -3.064235 -1.777411 12 14 0 -0.268011 0.565008 -3.198970 13 6 0 0.262396 1.083514 -4.927288 14 6 0 -1.029168 2.104957 -2.405455 15 6 0 -1.569204 -0.798102 -3.266765 16 6 0 1.123578 -0.007039 3.564995 17 1 0 -0.938361 0.003930 -0.501802 18 1 0 -0.911530 0.009285 1.923584 19 1 0 3.204275 0.028562 2.024044 20 1 0 3.335651 0.036594 -0.415263 21 1 0 2.119155 0.701741 -2.477550 22 1 0 4.191295 -2.739713 -2.944560 23 1 0 3.988700 -2.118426 -1.327536 24 1 0 4.341310 -1.021752 -2.664386 25 1 0 2.085519 -3.076782 -4.810792 26 1 0 2.282691 -1.384041 -5.205521 27 1 0 0.678177 -2.045688 -4.923679 28 1 0 1.238187 -4.052471 -2.162316 29 1 0 -0.083524 -2.947805 -1.851279 30 1 0 1.263094 -3.058268 -0.723442 31 1 0 -0.605197 1.466889 -5.461724 32 1 0 0.682157 0.287738 -5.529099 33 1 0 0.991439 1.891196 -4.886008 34 1 0 -1.682445 2.585031 -3.131962 35 1 0 -0.265079 2.832071 -2.136869 36 1 0 -1.631248 1.916021 -1.522042 37 1 0 -1.931700 -1.104846 -2.287916 38 1 0 -1.223574 -1.692414 -3.775877 39 1 0 -2.431170 -0.428515 -3.819543 40 1 0 1.735680 0.804076 3.927823 41 1 0 1.501987 -0.954298 3.918099 42 1 0 0.108738 0.128826 3.901705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365553 0.000000 3 N 2.364322 1.341841 0.000000 4 C 2.721905 2.323588 1.348976 0.000000 5 C 2.380483 2.714198 2.360632 1.359568 0.000000 6 C 1.399731 2.403843 2.786700 2.410621 1.410030 7 C 2.572982 3.813021 4.290251 3.774958 2.517495 8 Si 3.801434 4.882743 5.198485 4.550449 3.354002 9 C 4.855538 5.649959 5.509600 4.492690 3.399409 10 C 5.324663 6.539457 7.004075 6.394064 5.143447 11 C 3.679345 4.500735 4.920994 4.628913 3.837588 12 Si 3.259521 4.607162 5.483815 5.323923 4.236109 13 C 5.051834 6.390830 7.135387 6.757992 5.524311 14 C 3.358012 4.439655 5.401542 5.500174 4.701342 15 C 3.710947 4.955577 6.039137 6.144425 5.225973 16 C 3.737869 2.469822 1.494822 2.458791 3.723072 17 H 1.064116 2.089869 3.308035 3.784751 3.365341 18 H 2.128650 1.068818 2.058656 3.273670 3.782099 19 H 3.790112 3.271361 2.063121 1.069392 2.129988 20 H 3.361599 3.781430 3.315426 2.095105 1.068096 21 H 3.334893 4.444401 4.704305 3.962470 2.644115 22 H 5.808909 6.606820 6.477181 5.485037 4.455768 23 H 4.707421 5.258345 4.912990 3.852749 3.005199 24 H 5.195181 6.010937 5.804969 4.669906 3.511321 25 H 6.079449 7.208552 7.596480 6.956041 5.772510 26 H 5.850102 7.092621 7.493640 6.769245 5.447214 27 H 5.374698 6.648248 7.301755 6.866845 5.652199 28 H 4.757230 5.513755 5.860619 5.522549 4.766576 29 H 3.481920 4.364005 5.056673 5.022791 4.295456 30 H 3.387002 3.913095 4.143997 3.888734 3.354909 31 H 5.687571 7.009262 7.869907 7.618256 6.444680 32 H 5.578447 6.934289 7.618729 7.144281 5.848206 33 H 5.332227 6.606179 7.210375 6.712879 5.472104 34 H 4.395702 5.453499 6.459310 6.586747 5.773980 35 H 3.557682 4.511968 5.263119 5.225628 4.450242 36 H 2.940871 3.830185 4.926080 5.283812 4.715584 37 H 3.191662 4.277848 5.446245 5.751710 5.033670 38 H 4.314933 5.549388 6.529732 6.515901 5.530529 39 H 4.547869 5.742772 6.902210 7.087456 6.195713 40 H 4.368858 3.197554 2.109392 2.696752 4.001072 41 H 4.303272 3.111614 2.110622 2.801782 4.071486 42 H 3.905346 2.541749 2.106655 3.329068 4.464186 6 7 8 9 10 6 C 0.000000 7 C 1.505397 0.000000 8 Si 2.778870 1.968929 0.000000 9 C 3.599052 3.144671 1.888648 0.000000 10 C 4.418345 3.198800 1.879543 3.041162 0.000000 11 C 3.227673 3.134807 1.882797 3.075519 3.069796 12 Si 2.945536 1.932651 3.236510 4.816860 3.584216 13 C 4.455037 3.091752 3.951874 5.278606 3.492940 14 C 3.516601 3.133588 4.886170 6.265453 5.458267 15 C 3.846060 3.169436 3.672888 5.537567 3.763138 16 C 4.281393 5.784696 6.609783 6.778112 8.438392 17 H 2.151919 2.824664 4.058190 5.425790 5.301099 18 H 3.381813 4.696818 5.757503 6.645800 7.329198 19 H 3.393332 4.646244 5.258387 4.839555 7.103962 20 H 2.154797 2.713820 3.265290 2.795800 4.956932 21 H 2.114213 1.090222 2.485229 3.096768 3.517056 22 H 4.612846 4.061070 2.463759 1.088478 3.051317 23 H 3.539133 3.546429 2.524217 1.086227 3.982447 24 H 3.826897 3.241416 2.516081 1.088532 3.428568 25 H 5.183936 4.117190 2.444712 3.191205 1.089012 26 H 4.814241 3.445158 2.502735 3.247355 1.086416 27 H 4.698162 3.464842 2.523747 4.019494 1.084920 28 H 4.281136 4.077350 2.468077 3.333046 3.168688 29 H 3.390679 3.300875 2.512450 4.036308 3.391814 30 H 3.035549 3.425180 2.503416 3.222715 4.018412 31 H 5.292894 4.032964 4.920655 6.338783 4.321992 32 H 4.851515 3.380907 3.669958 4.938893 2.743362 33 H 4.593698 3.272700 4.333082 5.342339 4.043709 34 H 4.578912 4.040764 5.669225 7.115301 5.949238 35 H 3.511081 3.218744 5.131784 6.237644 5.834967 36 H 3.527439 3.562326 5.271038 6.682338 6.046366 37 H 3.669662 3.429603 3.952810 5.770324 4.420140 38 H 4.247104 3.431580 3.322949 5.202652 3.071198 39 H 4.796214 4.091503 4.690282 6.548546 4.525448 40 H 4.746614 6.208772 7.161604 7.158702 8.996121 41 H 4.735795 6.215434 6.736333 6.759202 8.588771 42 H 4.747611 6.235374 7.158014 7.550844 8.922923 11 12 13 14 15 11 C 0.000000 12 Si 4.097065 0.000000 13 C 5.259410 1.880761 0.000000 14 C 5.586578 1.892213 3.011831 0.000000 15 C 3.731710 1.885674 3.106859 3.075913 0.000000 16 C 6.156658 6.929285 8.605220 6.688880 7.385784 17 H 3.844011 2.835294 4.710865 2.836627 2.947243 18 H 5.174602 5.192640 7.033244 4.811056 5.293783 19 H 5.375867 6.294793 7.621588 6.469460 7.173712 20 H 4.117279 4.584172 5.558715 5.224044 5.734578 21 H 3.992219 2.497540 3.097503 3.447630 4.059111 22 H 3.418716 5.556197 5.829625 7.142458 6.087448 23 H 3.172177 5.368675 6.090647 6.646644 6.032758 24 H 4.019974 4.904022 5.117657 6.219758 5.945339 25 H 3.223674 4.625982 4.543722 6.506715 4.575303 26 H 4.029225 3.785646 3.201224 5.566138 4.351918 27 H 3.322114 3.268888 3.156706 5.146293 3.058195 28 H 1.088204 4.966326 5.914016 6.566120 4.437586 29 H 1.086719 3.766983 5.082620 5.170276 2.971880 30 H 1.087693 4.647650 5.985656 5.894279 4.427048 31 H 6.055080 2.459093 1.088722 3.150820 3.298081 32 H 5.040673 2.531640 1.082421 3.998509 3.371325 33 H 5.849759 2.488189 1.088834 3.206508 4.051069 34 H 6.396450 2.466902 3.043051 1.088602 3.387711 35 H 6.040029 2.503526 3.334984 1.088424 4.019398 36 H 5.635801 2.548674 3.984301 1.085640 3.227131 37 H 3.558363 2.527111 4.070536 3.336347 1.087953 38 H 3.285608 2.518308 3.352555 4.041766 1.085564 39 H 4.780369 2.459970 3.281558 3.222379 1.088642 40 H 6.932749 7.406964 8.981183 7.031863 8.077830 41 H 6.094941 7.489584 9.161340 7.466801 7.815299 42 H 6.575136 7.124029 8.881788 6.706728 7.420354 16 17 18 19 20 16 C 0.000000 17 H 4.559666 0.000000 18 H 2.614605 2.425541 0.000000 19 H 2.589421 4.852004 4.117076 0.000000 20 H 4.553859 4.275013 4.848660 2.442856 0.000000 21 H 6.164892 3.706605 5.388370 4.679210 2.485017 22 H 7.697578 6.309360 7.569323 5.772745 3.851928 23 H 6.050103 5.427906 6.253734 4.056842 2.429573 24 H 7.084394 5.796871 7.050166 4.937346 2.681418 25 H 8.972316 6.099347 7.991116 7.590109 5.529612 26 H 8.953303 5.867419 7.935273 7.423704 5.106222 27 H 8.741399 5.134893 7.323598 7.678186 5.632395 28 H 7.012899 4.893777 6.149286 6.168139 4.916503 29 H 6.280225 3.356274 4.866166 5.889526 4.760204 30 H 5.264994 3.777907 4.598437 4.565675 3.737465 31 H 9.308211 5.181899 7.534005 8.521595 6.560701 32 H 9.109572 5.289645 7.626262 7.967322 5.766751 33 H 8.662575 5.148511 7.316654 7.490986 5.377959 34 H 7.709852 3.759453 5.726022 7.549832 6.249502 35 H 6.519215 3.335436 4.987314 6.099941 4.872768 36 H 6.096325 2.275319 4.003246 6.286455 5.424693 37 H 6.693016 2.325147 4.474234 6.801165 5.705673 38 H 7.889107 3.698445 5.956258 7.497112 5.921969 39 H 8.206416 3.663726 5.956885 8.131092 6.712799 40 H 1.078991 5.235677 3.414146 2.526375 4.691624 41 H 1.079433 5.138972 3.275919 2.729696 4.808557 42 H 1.077837 4.528012 2.228946 3.621879 5.390519 21 22 23 24 25 21 H 0.000000 22 H 4.044190 0.000000 23 H 3.573664 1.744079 0.000000 24 H 2.818387 1.747110 1.764709 0.000000 25 H 4.440989 2.833854 4.083334 3.730791 0.000000 26 H 3.437886 3.254622 4.299832 3.290370 1.749303 27 H 3.950738 4.091525 4.888466 4.423956 1.748287 28 H 4.845411 3.325070 3.464493 4.366544 2.946925 29 H 4.308503 4.417312 4.188697 4.893872 3.671525 30 H 4.236438 3.689066 2.945703 4.170142 4.169311 31 H 4.112522 6.858422 7.144920 6.203738 5.320584 32 H 3.398281 5.306538 5.863103 4.828120 3.715560 33 H 2.913283 5.954294 6.141935 4.964122 5.087581 34 H 4.292691 7.930249 7.585536 7.036557 7.005152 35 H 3.215422 7.180279 6.577011 6.029016 6.898530 36 H 4.056229 7.589561 6.920868 6.753289 7.039767 37 H 4.439498 6.371424 6.082829 6.284846 5.137264 38 H 4.311782 5.577520 5.774397 5.714292 3.733312 39 H 4.876871 7.068541 7.090883 6.895854 5.328825 40 H 6.417658 8.112838 6.421520 7.319849 9.568011 41 H 6.635337 7.583943 5.920779 7.169060 9.002166 42 H 6.713040 8.471549 6.888339 7.896332 9.491638 26 27 28 29 30 26 H 0.000000 27 H 1.758316 0.000000 28 H 4.180025 3.459178 0.000000 29 H 4.392638 3.291450 1.750414 0.000000 30 H 4.891998 4.359981 1.749119 1.759999 0.000000 31 H 4.066121 3.778193 6.689357 5.726865 6.813140 32 H 2.336933 2.410690 5.521034 4.957960 5.884521 33 H 3.535053 3.949508 6.542673 5.812148 6.472863 34 H 5.981261 5.497850 7.316197 5.899913 6.806173 35 H 5.803736 5.696365 7.046799 5.789775 6.247334 36 H 6.306928 5.709616 6.653308 5.114749 5.810209 37 H 5.133367 3.826734 4.330410 2.646300 4.058342 38 H 3.799061 2.249201 3.772759 2.565112 4.167305 39 H 5.005442 3.674562 5.416977 3.966400 5.490813 40 H 9.407713 9.358876 7.805341 7.126299 6.064265 41 H 9.167041 8.946890 6.829328 6.306635 5.101732 42 H 9.484535 9.107150 7.451929 6.526826 5.734291 31 32 33 34 35 31 H 0.000000 32 H 1.747060 0.000000 33 H 1.749494 1.755078 0.000000 34 H 2.799732 4.076171 3.272269 0.000000 35 H 3.610272 4.344895 3.165730 1.749333 0.000000 36 H 4.095802 4.905065 4.265603 1.744143 1.756012 37 H 4.294938 4.390537 4.926570 3.793380 4.277821 38 H 3.633960 3.259846 4.356711 4.349911 4.906732 39 H 3.102176 3.623314 4.269971 3.180379 4.260840 40 H 9.699620 9.529423 8.911753 8.043379 6.700470 41 H 9.913802 9.563699 9.266596 8.507104 7.356749 42 H 9.485459 9.449558 9.006054 7.662490 6.626587 36 37 38 39 40 36 H 0.000000 37 H 3.130890 0.000000 38 H 4.273964 1.749488 0.000000 39 H 3.378643 1.747219 1.748610 0.000000 40 H 6.501820 7.465191 8.621870 8.882770 0.000000 41 H 6.902973 7.094187 8.195778 8.695819 1.773862 42 H 5.969812 6.633004 8.002327 8.147357 1.761699 41 42 41 H 0.000000 42 H 1.764814 0.000000 Interatomic angles: C1-C2-N3=121.6824 C2-N3-C4=119.4292 N3-C4-C5=121.2781 C2-C1-C6=120.7482 C1-C6-C7=124.6281 C6-C7-Si8=105.45 C7-Si8-C9=109.1953 C7-Si8-C10=112.421 C9-Si8-C10=107.6194 C7-Si8-C11=108.9312 C9-Si8-C11=109.2686 C10-Si8-C11=109.3583 C6-C7-Si12=117.3668 Si8-C7-Si12=112.0993 C7-Si12-C13=108.3323 C7-Si12-C14=110.0186 C13-Si12-C14=105.929 C7-Si12-C15=112.2038 C13-Si12-C15=111.1527 C14-Si12-C15=109.0144 C2-N3-C16=120.9808 C4-N3-C16=119.5898 C2-C1-H17=118.1361 C6-C1-H17=121.1098 C1-C2-H18=121.4733 N3-C2-H18=116.8419 N3-C4-H19=116.6283 C5-C4-H19=122.091 C4-C5-H20=118.8237 C6-C7-H21=108.014 Si8-C7-H21=104.9993 Si12-C7-H21=108.1684 Si8-C9-H22=108.7019 Si8-C9-H23=113.3283 H22-C9-H23=106.6399 Si8-C9-H24=112.5798 H22-C9-H24=106.7443 H23-C9-H24=108.4757 Si8-C10-H25=107.8966 Si8-C10-H26=112.3156 H25-C10-H26=107.0504 Si8-C10-H27=114.0118 H25-C10-H27=107.067 H26-C10-H27=108.1499 Si8-C11-H28=109.4175 Si8-C11-H29=112.8114 H28-C11-H29=107.1851 Si8-C11-H30=112.072 H28-C11-H30=107.0008 H29-C11-H30=108.0774 Si12-C13-H31=108.871 Si12-C13-H32=114.6835 H31-C13-H32=107.157 Si12-C13-H33=111.0076 H31-C13-H33=106.9161 H32-C13-H33=107.8647 Si12-C14-H34=108.6889 Si12-C14-H35=111.3934 H34-C14-H35=106.9395 Si12-C14-H36=115.0049 H34-C14-H36=106.6784 H35-C14-H36=107.7454 Si12-C15-H37=113.6645 Si12-C15-H38=113.1215 H37-C15-H38=107.2033 Si12-C15-H39=108.6148 H37-C15-H39=106.7833 H38-C15-H39=107.0761 N3-C16-H40=109.0113 N3-C16-H41=109.0828 H40-C16-H41=110.5372 N3-C16-H42=108.8624 H40-C16-H42=109.5317 H41-C16-H42=109.7856 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.430325 -1.012133 0.512614 2 6 0 -2.782835 -1.055425 0.695860 3 7 0 -3.611139 -0.238634 0.027052 4 6 0 -3.101184 0.643632 -0.856854 5 6 0 -1.762051 0.730172 -1.075161 6 6 0 -0.856950 -0.089779 -0.370421 7 6 0 0.614369 0.001694 -0.675501 8 14 0 1.214068 1.692652 0.135489 9 6 0 0.636349 3.135331 -0.937782 10 6 0 3.085707 1.798433 0.271357 11 6 0 0.453878 1.850881 1.850714 12 14 0 1.724927 -1.490440 -0.150773 13 6 0 3.336075 -1.397129 -1.116567 14 6 0 0.906616 -3.118206 -0.661865 15 6 0 2.046070 -1.521056 1.707101 16 6 0 -5.088923 -0.294695 0.245004 17 1 0 -0.826554 -1.688466 1.069728 18 1 0 -3.232250 -1.749269 1.373340 19 1 0 -3.802852 1.259096 -1.378835 20 1 0 -1.402457 1.427534 -1.799873 21 1 0 0.727438 0.148331 -1.749883 22 1 0 1.219992 4.017349 -0.680511 23 1 0 -0.406570 3.396305 -0.782535 24 1 0 0.792375 2.954860 -1.999849 25 1 0 3.334761 2.757379 0.723397 26 1 0 3.572172 1.768027 -0.699585 27 1 0 3.527320 1.028211 0.894886 28 1 0 0.883800 2.711718 2.358961 29 1 0 0.641018 0.982197 2.476273 30 1 0 -0.621142 2.010873 1.808160 31 1 0 3.934717 -2.277481 -0.888699 32 1 0 3.945851 -0.530471 -0.895860 33 1 0 3.149475 -1.409853 -2.189217 34 1 0 1.663555 -3.900482 -0.673781 35 1 0 0.497122 -3.057800 -1.668509 36 1 0 0.114966 -3.460672 -0.002607 37 1 0 1.141678 -1.610672 2.305170 38 1 0 2.580119 -0.645060 2.061883 39 1 0 2.663304 -2.387350 1.938832 40 1 0 -5.580921 -0.405876 -0.708829 41 1 0 -5.408494 0.613924 0.732304 42 1 0 -5.317143 -1.143195 0.869261 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5747647 0.3080370 0.2398916 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1431.4749323280 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.67078338 A.U. after 13 cycles Convg = 0.6820D-08 -V/T = 2.0050 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000381145 -0.009527545 0.000134504 2 6 -0.000006937 -0.000334122 -0.000102843 3 7 -0.000367967 0.000276033 -0.000065675 4 6 0.000048290 -0.000031471 0.000046216 5 6 -0.000234639 0.000157394 0.000538461 6 6 0.005569915 0.018783301 -0.000331000 7 6 -0.006504441 -0.017025198 0.000907865 8 14 0.000139044 -0.000345771 -0.001321396 9 6 -0.000278703 0.000018536 -0.000386975 10 6 0.000117308 0.000191757 -0.000319427 11 6 -0.000142335 0.000432909 0.000800146 12 14 0.001404848 0.007139249 0.000377055 13 6 0.000062934 0.000036868 0.000043490 14 6 -0.000016514 0.000181448 -0.000176004 15 6 -0.000374821 -0.000255493 -0.000074316 16 6 0.000229908 -0.000214490 -0.000048779 17 1 -0.000538332 0.000047651 -0.000452690 18 1 0.000005271 0.000107120 -0.000033287 19 1 0.000017740 -0.000005095 0.000056008 20 1 -0.000066867 0.000053536 0.000116338 21 1 0.000149182 0.000023477 -0.000190053 22 1 0.000137564 -0.000102261 0.000129006 23 1 -0.000224540 0.000457498 0.000392991 24 1 -0.000085825 -0.000124177 0.000020186 25 1 0.000112757 0.000006838 0.000044462 26 1 0.000131330 -0.000118041 -0.000054368 27 1 0.001125123 -0.000033231 -0.000176285 28 1 0.000124622 0.000030611 -0.000052433 29 1 0.000508012 -0.000333853 0.000143142 30 1 -0.000363474 -0.000101065 -0.000075313 31 1 0.000028940 0.000164683 -0.000000939 32 1 0.000123955 -0.000184134 -0.000106015 33 1 -0.000104606 -0.000092172 0.000117015 34 1 -0.000028691 0.000066886 0.000023905 35 1 0.000009052 -0.000027256 -0.000082655 36 1 0.000096432 -0.000183552 0.000181443 37 1 0.000036239 0.000403782 -0.000014127 38 1 -0.000466385 0.000408923 0.000057444 39 1 -0.000039271 -0.000051386 -0.000074787 40 1 -0.000033039 0.000097814 0.000053017 41 1 0.000003722 -0.000024530 0.000032215 42 1 0.000076345 0.000028529 -0.000075542 ------------------------------------------------------------------- Cartesian Forces: Max 0.018783301 RMS 0.002626104 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000516( 1) 3 N 2 0.000065( 2) 1 0.002181( 42) 4 C 3 -0.000571( 3) 2 0.000919( 43) 1 0.000971( 82) 0 5 C 4 -0.000667( 4) 3 -0.000548( 44) 2 0.000464( 83) 0 6 C 1 0.001017( 5) 2 0.003366( 45) 3 0.001240( 84) 0 7 C 6 -0.000725( 6) 1 -0.003323( 46) 2 0.000246( 85) 0 8 Si 7 0.000670( 7) 6 -0.002137( 47) 1 -0.007399( 86) 0 9 C 8 -0.000429( 8) 7 -0.001842( 48) 6 0.000737( 87) 0 10 C 8 0.000307( 9) 7 0.002482( 49) 6 0.005814( 88) 0 11 C 8 0.000340( 10) 7 -0.000453( 50) 6 -0.001894( 89) 0 12 Si 7 0.001396( 11) 6 -0.002444( 51) 1 0.028850( 90) 0 13 C 12 -0.000038( 12) 7 -0.000748( 52) 6 -0.000074( 91) 0 14 C 12 -0.000016( 13) 7 -0.000414( 53) 6 0.000173( 92) 0 15 C 12 0.000221( 14) 7 0.003281( 54) 6 0.002313( 93) 0 16 C 3 -0.000042( 15) 2 0.000580( 55) 1 0.000262( 94) 0 17 H 1 0.000688( 16) 2 0.000292( 56) 3 0.000080( 95) 0 18 H 2 -0.000021( 17) 1 -0.000053( 57) 6 -0.000185( 96) 0 19 H 4 0.000046( 18) 3 -0.000073( 58) 2 0.000011( 97) 0 20 H 5 -0.000110( 19) 4 -0.000152( 59) 3 -0.000098( 98) 0 21 H 7 0.000171( 20) 6 0.000320( 60) 1 0.000146( 99) 0 22 H 9 0.000062( 21) 8 0.000322( 61) 7 -0.000258( 100) 0 23 H 9 0.000247( 22) 8 -0.000611( 62) 7 -0.000969( 101) 0 24 H 9 -0.000151( 23) 8 -0.000027( 63) 7 -0.000033( 102) 0 25 H 10 0.000024( 24) 8 -0.000142( 64) 7 -0.000190( 103) 0 26 H 10 0.000024( 25) 8 0.000106( 65) 7 0.000334( 104) 0 27 H 10 -0.001019( 26) 8 0.001026( 66) 7 0.000181( 105) 0 28 H 11 0.000019( 27) 8 -0.000255( 67) 7 0.000114( 106) 0 29 H 11 -0.000549( 28) 8 0.000588( 68) 7 0.000150( 107) 0 30 H 11 -0.000163( 29) 8 0.000609( 69) 7 0.000350( 108) 0 31 H 13 0.000035( 30) 12 0.000093( 70) 7 0.000306( 109) 0 32 H 13 0.000242( 31) 12 -0.000044( 71) 7 -0.000067( 110) 0 33 H 13 -0.000134( 32) 12 -0.000252( 72) 7 -0.000024( 111) 0 34 H 14 0.000031( 33) 12 0.000144( 73) 7 -0.000013( 112) 0 35 H 14 -0.000032( 34) 12 -0.000108( 74) 7 0.000119( 113) 0 36 H 14 0.000126( 35) 12 -0.000374( 75) 7 0.000304( 114) 0 37 H 15 -0.000139( 36) 12 -0.000585( 76) 7 0.000477( 115) 0 38 H 15 -0.000512( 37) 12 0.000503( 77) 7 -0.000483( 116) 0 39 H 15 0.000052( 38) 12 0.000110( 78) 7 0.000127( 117) 0 40 H 16 0.000073( 39) 3 0.000063( 79) 2 0.000164( 118) 0 41 H 16 0.000033( 40) 3 0.000046( 80) 2 -0.000010( 119) 0 42 H 16 -0.000092( 41) 3 -0.000101( 81) 2 -0.000073( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.028849899 RMS 0.002896821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 3 out of a maximum of 130 on scan point 21 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 3 Trust test= 8.10D-01 RLast= 3.99D-01 DXMaxT set to 4.00D-01 Eigenvalues --- 0.00040 0.00133 0.00231 0.00382 0.00692 Eigenvalues --- 0.00805 0.01702 0.03629 0.04073 0.04210 Eigenvalues --- 0.05734 0.06415 0.07844 0.07985 0.08111 Eigenvalues --- 0.08216 0.08314 0.08394 0.08585 0.08909 Eigenvalues --- 0.09174 0.09265 0.09518 0.09787 0.10043 Eigenvalues --- 0.10703 0.11787 0.13082 0.13750 0.16236 Eigenvalues --- 0.17272 0.17804 0.18322 0.18515 0.18756 Eigenvalues --- 0.18961 0.19586 0.19899 0.20052 0.20200 Eigenvalues --- 0.20680 0.21807 0.22037 0.22859 0.23280 Eigenvalues --- 0.23691 0.24517 0.27158 0.28438 0.29519 Eigenvalues --- 0.30018 0.30194 0.30380 0.30751 0.31209 Eigenvalues --- 0.31720 0.31766 0.32028 0.32516 0.32721 Eigenvalues --- 0.33156 0.33344 0.33398 0.33731 0.33929 Eigenvalues --- 0.34151 0.34242 0.34748 0.35122 0.35188 Eigenvalues --- 0.35685 0.36403 0.36589 0.37472 0.37622 Eigenvalues --- 0.38191 0.38397 0.38413 0.38430 0.38466 Eigenvalues --- 0.38500 0.38529 0.38565 0.38626 0.38640 Eigenvalues --- 0.38697 0.38872 0.39140 0.39290 0.39417 Eigenvalues --- 0.39565 0.39968 0.40216 0.40628 0.40829 Eigenvalues --- 0.41177 0.41256 0.41309 0.41382 0.41609 Eigenvalues --- 0.43406 0.44776 0.46829 0.47276 0.49136 Eigenvalues --- 0.51321 0.51789 0.54079 0.56294 0.58236 Eigenvalues --- 0.61628 0.68697 0.74466 0.79388 0.83963 Eigenvalues --- 1.16295 2.15774 3.50443 24.157781000.00000 RFO step: Lambda=-9.50127179D-04. Quartic linear search produced a step of -0.13872. Maximum step size ( 0.400) exceeded in Quadratic search. -- Step size scaled by 0.779 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.58052 0.00052 0.00027 -0.00122 -0.00094 2.57958 r2 2.53571 0.00006 -0.00028 0.00053 0.00025 2.53596 r3 2.54920 -0.00057 -0.00017 -0.00036 -0.00053 2.54866 r4 2.56921 -0.00067 0.00016 0.00022 0.00038 2.56959 r5 2.64511 0.00102 -0.00011 0.00226 0.00215 2.64726 r6 2.84479 -0.00072 0.00246 -0.00531 -0.00285 2.84193 r7 3.72074 0.00067 0.00027 0.00302 0.00330 3.72403 r8 3.56903 -0.00043 0.00072 -0.00021 0.00051 3.56954 r9 3.55182 0.00031 -0.00008 -0.00031 -0.00038 3.55144 r10 3.55797 0.00034 0.00011 0.00132 0.00143 3.55940 r11 3.65218 0.00140 0.00036 0.00609 0.00646 3.65864 r12 3.55412 -0.00004 0.00003 0.00152 0.00154 3.55567 r13 3.57576 -0.00002 0.00089 -0.00478 -0.00390 3.57186 r14 3.56341 0.00022 -0.00007 -0.00143 -0.00150 3.56191 r15 2.82480 -0.00004 0.00008 -0.00042 -0.00034 2.82446 r16 2.01089 0.00069 0.00000 0.00065 0.00066 2.01154 r17 2.01977 -0.00002 0.00000 -0.00005 -0.00005 2.01973 r18 2.02086 0.00005 0.00001 0.00004 0.00005 2.02091 r19 2.01841 -0.00011 -0.00025 -0.00088 -0.00113 2.01728 r20 2.06022 0.00017 0.00070 0.00276 0.00346 2.06368 r21 2.05693 0.00006 -0.00006 0.00026 0.00020 2.05713 r22 2.05267 0.00025 0.00002 -0.00004 -0.00002 2.05265 r23 2.05703 -0.00015 -0.00002 -0.00022 -0.00023 2.05679 r24 2.05793 0.00002 0.00004 0.00026 0.00031 2.05824 r25 2.05303 0.00002 -0.00006 0.00031 0.00025 2.05328 r26 2.05020 -0.00102 -0.00021 -0.00188 -0.00209 2.04811 r27 2.05641 0.00002 0.00002 0.00023 0.00025 2.05665 r28 2.05360 -0.00055 -0.00002 -0.00101 -0.00103 2.05257 r29 2.05544 -0.00016 -0.00002 -0.00088 -0.00090 2.05454 r30 2.05739 0.00004 0.00007 -0.00041 -0.00034 2.05704 r31 2.04548 0.00024 -0.00016 0.00035 0.00019 2.04567 r32 2.05760 -0.00013 0.00000 -0.00001 -0.00002 2.05758 r33 2.05716 0.00003 -0.00010 0.00115 0.00105 2.05821 r34 2.05682 -0.00003 -0.00003 0.00055 0.00052 2.05734 r35 2.05156 0.00013 0.00022 -0.00233 -0.00211 2.04946 r36 2.05593 -0.00014 -0.00008 -0.00031 -0.00039 2.05554 r37 2.05142 -0.00051 0.00003 -0.00003 0.00000 2.05142 r38 2.05724 0.00005 0.00000 0.00025 0.00025 2.05748 r39 2.03900 0.00007 0.00002 -0.00006 -0.00004 2.03896 r40 2.03983 0.00003 -0.00002 -0.00002 -0.00004 2.03980 r41 2.03682 -0.00009 -0.00002 0.00017 0.00015 2.03696 a1 2.12376 0.00218 -0.00015 -0.00067 -0.00082 2.12294 a2 2.08443 0.00092 -0.00006 -0.00074 -0.00080 2.08363 a3 2.11670 -0.00055 0.00001 0.00119 0.00121 2.11791 a4 2.10745 0.00337 0.00040 0.00179 0.00219 2.10965 a5 2.17517 -0.00332 -0.00081 -0.00806 -0.00887 2.16630 a6 1.84045 -0.00214 0.00187 0.01073 0.01260 1.85306 a7 1.90582 -0.00184 0.00123 -0.00287 -0.00164 1.90418 a8 1.96212 0.00248 0.00284 0.01016 0.01300 1.97512 a9 1.90121 -0.00045 -0.00181 -0.00338 -0.00519 1.89602 a10 2.04844 -0.00244 -0.00055 0.01006 0.00950 2.05794 a11 1.89076 -0.00075 0.00083 -0.01376 -0.01293 1.87782 a12 1.92019 -0.00041 -0.00094 0.01036 0.00942 1.92961 a13 1.95833 0.00328 0.00017 0.00494 0.00511 1.96344 a14 2.11151 0.00058 0.00010 0.00052 0.00062 2.11214 a15 2.06186 0.00029 -0.00037 0.00070 0.00033 2.06220 a16 2.12011 -0.00005 0.00001 0.00024 0.00025 2.12036 a17 2.03555 -0.00007 0.00004 -0.00011 -0.00008 2.03547 a18 2.07386 -0.00015 -0.00064 -0.00118 -0.00182 2.07204 a19 1.88520 0.00032 -0.00305 -0.00385 -0.00690 1.87830 a20 1.89721 0.00032 -0.00009 0.00121 0.00112 1.89832 a21 1.97795 -0.00061 0.00010 0.00229 0.00239 1.98034 a22 1.96489 -0.00003 0.00042 -0.00246 -0.00204 1.96285 a23 1.88315 -0.00014 -0.00102 -0.00434 -0.00536 1.87779 a24 1.96028 0.00011 -0.00006 -0.00453 -0.00458 1.95569 a25 1.98988 0.00103 0.00093 0.00993 0.01087 2.00075 a26 1.90970 -0.00026 0.00012 -0.00054 -0.00042 1.90928 a27 1.96893 0.00059 -0.00033 0.00308 0.00275 1.97168 a28 1.95603 0.00061 0.00030 0.00075 0.00105 1.95708 a29 1.90016 0.00009 -0.00106 0.00704 0.00598 1.90614 a30 2.00160 -0.00004 0.00116 -0.00048 0.00069 2.00229 a31 1.93745 -0.00025 -0.00018 -0.00520 -0.00538 1.93207 a32 1.89698 0.00014 0.00023 -0.00455 -0.00432 1.89266 a33 1.94418 -0.00011 0.00115 -0.01255 -0.01140 1.93278 a34 2.00721 -0.00037 -0.00137 0.01838 0.01702 2.02423 a35 1.98382 -0.00059 -0.00113 -0.00664 -0.00777 1.97605 a36 1.97434 0.00050 0.00003 0.00349 0.00352 1.97786 a37 1.89569 0.00011 0.00084 0.00043 0.00127 1.89695 a38 1.90261 0.00006 -0.00002 -0.00041 -0.00043 1.90218 a39 1.90385 0.00005 -0.00010 0.00057 0.00046 1.90432 a40 1.90001 -0.00010 -0.00003 0.00011 0.00009 1.90009 d1 0.00798 0.00097 0.00046 0.00036 0.00083 0.00881 d2 -0.01039 0.00046 -0.00052 -0.00097 -0.00149 -0.01189 d3 0.01939 0.00124 0.00060 0.00226 0.00286 0.02226 d4 3.18138 0.00025 0.00226 -0.00210 0.00016 3.18154 d6 4.96213 0.00074 -0.00385 0.04103 0.03718 4.99931 d7 2.87882 0.00581 -0.00331 0.05223 0.04892 2.92774 d8 0.76047 -0.00189 -0.00438 0.03118 0.02679 0.78726 d10 2.81985 -0.00007 0.00566 -0.01331 -0.00765 2.81220 d11 0.80630 0.00017 0.00701 0.00296 0.00996 0.81626 d12 4.96804 0.00231 0.00719 -0.00452 0.00267 4.97071 d13 3.14709 0.00026 0.00068 -0.00330 -0.00262 3.14447 d14 3.14578 0.00008 0.00044 -0.00143 -0.00099 3.14479 d15 3.15080 -0.00018 0.00029 0.00018 0.00048 3.15128 d16 3.12108 0.00001 -0.00081 -0.00015 -0.00097 3.12012 d17 3.11795 -0.00010 -0.00138 -0.00079 -0.00216 3.11578 d18 8.68328 0.00015 -0.01999 -0.00777 -0.02776 8.65552 d19 3.45426 -0.00026 0.00730 -0.02548 -0.01818 3.43607 d20 1.38824 -0.00097 0.00811 -0.02858 -0.02048 1.36777 d21 5.51455 -0.00003 0.00752 -0.02606 -0.01854 5.49601 d22 3.13840 -0.00019 0.00285 0.00141 0.00427 3.14267 d23 1.08328 0.00033 0.00370 0.00889 0.01259 1.09587 d24 5.21155 0.00018 0.00268 0.00584 0.00852 5.22007 d25 3.00862 0.00011 0.00448 0.06235 0.06684 3.07546 d26 0.92789 0.00015 0.00464 0.06069 0.06533 0.99322 d27 5.07719 0.00035 0.00479 0.06185 0.06665 5.14384 d28 3.22149 0.00031 0.00209 0.00830 0.01039 3.23188 d29 1.12687 -0.00007 0.00215 0.00134 0.00349 1.13036 d30 5.27102 -0.00002 0.00101 0.00850 0.00950 5.28052 d31 2.81052 -0.00001 -0.02295 0.20818 0.18524 2.99576 d32 0.75851 0.00012 -0.02372 0.21995 0.19623 0.95474 d33 4.89579 0.00030 -0.02381 0.21731 0.19350 5.08929 d34 1.05736 0.00048 -0.00339 0.00027 -0.00312 1.05424 d35 -1.08178 -0.00048 -0.00264 -0.00318 -0.00582 -1.08760 d36 3.12912 0.00013 -0.00318 -0.00273 -0.00590 3.12322 d37 -2.22255 0.00016 0.00104 0.01645 0.01748 -2.20506 d38 1.95253 -0.00001 0.00092 0.01718 0.01810 1.97064 d39 -0.13806 -0.00007 0.00101 0.01618 0.01718 -0.12087 d5 10.63549 -0.00740 -0.02160 -0.01977 -0.04137 10.59412 d9 6.54498 0.02885 0.00000 0.00000 0.00000 6.54498 Item Value Threshold Converged? Maximum Force 0.007399 0.002500 NO RMS Force 0.001212 0.001667 YES Maximum Displacement 0.196230 0.010000 NO RMS Displacement 0.033530 0.006667 NO Predicted change in Energy=-5.212476D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.365054( 1) 3 3 N 2 1.341974( 2) 1 121.635( 42) 4 4 C 3 1.348695( 3) 2 119.383( 43) 1 0.505( 82) 0 5 5 C 4 1.359770( 4) 3 121.347( 44) 2 -0.681( 83) 0 6 6 C 1 1.400871( 5) 2 120.874( 45) 3 1.275( 84) 0 7 7 C 6 1.503887( 6) 1 124.120( 46) 2 182.289( 85) 0 8 8 Si 7 1.970673( 7) 6 106.172( 47) 1 606.998( 86) 0 9 9 C 8 1.888920( 8) 7 109.101( 48) 6 286.439( 87) 0 10 10 C 8 1.879340( 9) 7 113.166( 49) 6 167.747( 88) 0 11 11 C 8 1.883555( 10) 7 108.634( 50) 6 45.107( 89) 0 12 12 Si 7 1.936068( 11) 6 117.911( 51) 1 375.000( 90) 0 13 13 C 12 1.881579( 12) 7 107.591( 52) 6 161.127( 91) 0 14 14 C 12 1.890149( 13) 7 110.558( 53) 6 46.769( 92) 0 15 15 C 12 1.884879( 14) 7 112.497( 54) 6 284.801( 93) 0 16 16 C 3 1.494642( 15) 2 121.016( 55) 1 180.165( 94) 0 17 17 H 1 1.064463( 16) 2 118.155( 56) 3 180.183( 95) 0 18 18 H 2 1.068793( 17) 1 121.488( 57) 6 180.555( 96) 0 19 19 H 4 1.069417( 18) 3 116.624( 58) 2 178.770( 97) 0 20 20 H 5 1.067500( 19) 4 118.719( 59) 3 178.521( 98) 0 21 21 H 7 1.092054( 20) 6 107.619( 60) 1 495.925( 99) 0 22 22 H 9 1.088585( 21) 8 108.766( 61) 7 196.873(100) 0 23 23 H 9 1.086215( 22) 8 113.465( 62) 7 78.367(101) 0 24 24 H 9 1.088407( 23) 8 112.463( 63) 7 314.898(102) 0 25 25 H 10 1.089174( 24) 8 107.590( 64) 7 180.062(103) 0 26 26 H 10 1.086550( 25) 8 112.053( 65) 7 62.789(104) 0 27 27 H 10 1.083816( 26) 8 114.634( 66) 7 299.088(105) 0 28 28 H 11 1.088334( 27) 8 109.393( 67) 7 176.211(106) 0 29 29 H 11 1.086173( 28) 8 112.969( 68) 7 56.907(107) 0 30 30 H 11 1.087218( 29) 8 112.132( 69) 7 294.720(108) 0 31 31 H 13 1.088540( 30) 12 109.214( 70) 7 185.173(109) 0 32 32 H 13 1.082521( 31) 12 114.723( 71) 7 64.765(110) 0 33 33 H 13 1.088826( 32) 12 110.699( 72) 7 302.551(111) 0 34 34 H 14 1.089156( 33) 12 108.441( 73) 7 171.644(112) 0 35 35 H 14 1.088696( 34) 12 110.740( 74) 7 54.702(113) 0 36 36 H 14 1.084526( 35) 12 115.980( 75) 7 291.595(114) 0 37 37 H 15 1.087745( 36) 12 113.219( 76) 7 60.403(115) 0 38 38 H 15 1.085564( 37) 12 113.323( 77) 7 -62.315(116) 0 39 39 H 15 1.088772( 38) 12 108.687( 78) 7 178.947(117) 0 40 40 H 16 1.078969( 39) 3 108.987( 79) 2 -126.341(118) 0 41 41 H 16 1.079413( 40) 3 109.109( 80) 2 112.909(119) 0 42 42 H 16 1.077914( 41) 3 108.867( 81) 2 -6.925(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.365054 3 7 0 1.142562 0.000000 2.068933 4 6 0 2.322343 0.010349 1.415493 5 6 0 2.378553 0.006990 0.056889 6 6 0 1.202068 -0.026761 -0.718857 7 6 0 1.288822 0.021043 -2.219479 8 14 0 1.983717 -1.734100 -2.785294 9 6 0 3.823354 -1.834160 -2.368473 10 6 0 1.830390 -2.028589 -4.635074 11 6 0 1.067104 -3.078575 -1.836618 12 14 0 -0.288271 0.565711 -3.201555 13 6 0 0.265353 1.086673 -4.922728 14 6 0 -1.045066 2.118236 -2.433705 15 6 0 -1.600886 -0.785513 -3.264852 16 6 0 1.126421 -0.003680 3.563484 17 1 0 -0.938503 0.003004 -0.502278 18 1 0 -0.911343 0.011458 1.923302 19 1 0 3.204590 0.030426 2.019554 20 1 0 3.334525 0.039699 -0.417036 21 1 0 2.084653 0.721107 -2.482430 22 1 0 4.266854 -2.651113 -2.934965 23 1 0 4.018697 -2.040554 -1.320091 24 1 0 4.362538 -0.930544 -2.646663 25 1 0 2.236986 -3.016795 -4.845856 26 1 0 2.414541 -1.316371 -5.211360 27 1 0 0.814359 -2.014464 -5.012087 28 1 0 1.393719 -4.055472 -2.187996 29 1 0 -0.009787 -3.032830 -1.970721 30 1 0 1.272869 -3.039902 -0.769749 31 1 0 -0.588191 1.485082 -5.468304 32 1 0 0.686834 0.290553 -5.523059 33 1 0 1.003318 1.885138 -4.864409 34 1 0 -1.833723 2.479102 -3.092535 35 1 0 -0.304754 2.913308 -2.362569 36 1 0 -1.491024 1.994171 -1.452928 37 1 0 -1.957624 -1.083254 -2.281349 38 1 0 -1.268951 -1.683524 -3.776560 39 1 0 -2.463256 -0.408760 -3.812390 40 1 0 1.725953 0.818179 3.923044 41 1 0 1.521029 -0.943441 3.918823 42 1 0 0.109976 0.116952 3.901398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365054 0.000000 3 N 2.363458 1.341974 0.000000 4 C 2.719744 2.322914 1.348695 0.000000 5 C 2.379243 2.714564 2.361365 1.359770 0.000000 6 C 1.400871 2.405903 2.788554 2.410777 1.409623 7 C 2.566630 3.809249 4.290957 3.779060 2.523799 8 Si 3.834071 4.916058 5.222851 4.561182 3.356381 9 C 4.857144 5.649903 5.499215 4.469188 3.370410 10 C 5.380466 6.592954 7.037898 6.403800 5.143791 11 C 3.740254 4.568045 4.973595 4.657606 3.850451 12 Si 3.263906 4.610536 5.490479 5.332997 4.247537 13 C 5.048220 6.386507 7.129774 6.750017 5.516150 14 C 3.391461 4.473215 5.435659 5.531632 4.730918 15 C 3.720097 4.961440 6.049198 6.158794 5.243849 16 C 3.737279 2.470209 1.494642 2.458514 3.723460 17 H 1.064463 2.089911 3.307865 3.782991 3.363858 18 H 2.128325 1.068793 2.059093 3.273317 3.782451 19 H 3.787998 3.270886 2.062844 1.069417 2.129541 20 H 3.360736 3.781068 3.314562 2.093689 1.067500 21 H 3.320878 4.434964 4.703450 3.969317 2.654144 22 H 5.817943 6.612458 6.467504 5.458112 4.425199 23 H 4.696427 5.246312 4.890961 3.816705 2.962867 24 H 5.186759 5.999293 5.785413 4.642066 3.482005 25 H 6.130862 7.258137 7.623196 6.955240 5.761963 26 H 5.892463 7.128258 7.506893 6.758984 5.432037 27 H 5.462807 6.737148 7.369303 6.905625 5.676926 28 H 4.814211 5.568973 5.884843 5.511658 4.744787 29 H 3.616890 4.508386 5.181194 5.115292 4.365303 30 H 3.384334 3.926651 4.161262 3.896243 3.345059 31 H 5.696822 7.017565 7.874701 7.617920 6.443142 32 H 5.573181 6.928366 7.611206 7.134207 5.837648 33 H 5.312520 6.585332 7.186402 6.685194 5.444069 34 H 4.367179 5.420201 6.453291 6.609836 5.811494 35 H 3.763239 4.740824 5.497299 5.440824 4.636874 36 H 2.882858 3.760438 4.828664 5.167704 4.604570 37 H 3.195354 4.278082 5.450647 5.760272 5.045634 38 H 4.325147 5.557039 6.543656 6.536361 5.554949 39 H 4.557306 5.748099 6.910787 7.099886 6.211866 40 H 4.363325 3.192436 2.108907 2.701127 4.003882 41 H 4.308223 3.118549 2.110784 2.796155 4.068563 42 H 3.904700 2.541420 2.106617 3.329513 4.465286 6 7 8 9 10 6 C 0.000000 7 C 1.503887 0.000000 8 Si 2.792158 1.970673 0.000000 9 C 3.585954 3.144492 1.888920 0.000000 10 C 4.442844 3.213937 1.879340 3.024432 0.000000 11 C 3.252871 3.131034 1.883555 3.070562 3.084872 12 Si 2.955659 1.936068 3.259499 4.833101 3.643363 13 C 4.448561 3.080684 3.934229 5.264490 3.498134 14 C 3.548425 3.145019 4.913006 6.271140 5.505491 15 C 3.861909 3.177066 3.738872 5.596922 3.898256 16 C 4.283071 5.785295 6.635985 6.768472 8.474207 17 H 2.151705 2.812486 4.095004 5.434440 5.373466 18 H 3.383633 4.690784 5.796484 6.651541 7.395350 19 H 3.392973 4.651845 5.262191 4.807737 7.100145 20 H 2.154736 2.726545 3.252644 2.749256 4.932756 21 H 2.109135 1.092054 2.475874 3.092807 3.501336 22 H 4.603398 4.064605 2.464961 1.088585 3.035501 23 H 3.514291 3.537131 2.526238 1.086215 3.972146 24 H 3.810752 3.245880 2.514699 1.088407 3.401655 25 H 5.200334 4.126176 2.440361 3.170586 1.089174 26 H 4.828640 3.465152 2.499180 3.214789 1.086550 27 H 4.746904 3.488131 2.530732 4.009396 1.083816 28 H 4.292506 4.077985 2.468528 3.296957 3.207356 29 H 3.474508 3.327823 2.514814 4.035838 3.390211 30 H 3.014403 3.386939 2.504566 3.242639 4.034145 31 H 5.296030 4.027586 4.916948 6.331512 4.346227 32 H 4.842159 3.368778 3.643690 4.929865 2.733981 33 H 4.569514 3.248387 4.287515 5.292965 4.006732 34 H 4.596707 4.068730 5.693708 7.150595 6.010360 35 H 3.690028 3.305322 5.197518 6.291245 5.843412 36 H 3.446124 3.494049 5.267735 6.613393 6.110683 37 H 3.679839 3.429681 4.026379 5.830194 4.558808 38 H 4.266186 3.445614 3.400737 5.285544 3.234507 39 H 4.811493 4.098803 4.752580 6.605916 4.662194 40 H 4.747171 6.209436 7.182087 7.142631 9.019778 41 H 4.738156 6.217950 6.766418 6.754567 8.628002 42 H 4.749745 6.234100 7.186734 7.543692 8.968530 11 12 13 14 15 11 C 0.000000 12 Si 4.120791 0.000000 13 C 5.245586 1.881579 0.000000 14 C 5.641331 1.890149 2.996090 0.000000 15 C 3.796861 1.884879 3.120334 3.071075 0.000000 16 C 6.214466 6.934789 8.599192 6.721916 7.394297 17 H 3.911400 2.832937 4.707864 2.866352 2.948274 18 H 5.253528 5.192261 7.029141 4.841478 5.294107 19 H 5.394886 6.304490 7.612494 6.500004 7.189110 20 H 4.108533 4.599444 5.551327 5.250532 5.757543 21 H 3.986234 2.484363 3.065705 3.427752 4.057744 22 H 3.409911 5.582848 5.825312 7.156427 6.166008 23 H 3.171149 5.374244 6.070101 6.646605 6.077576 24 H 4.016229 4.916982 5.102603 6.211488 5.997134 25 H 3.229234 4.681346 4.553207 6.554302 4.712478 26 H 4.038544 3.858335 3.236810 5.610773 4.493813 27 H 3.358544 3.339330 3.150626 5.213897 3.224369 28 H 1.088334 5.021128 5.932422 6.642493 4.562884 29 H 1.086173 3.813398 5.075466 5.274433 3.042499 30 H 1.087218 4.620745 5.940619 5.894741 4.423378 31 H 6.062682 2.464416 1.088540 3.133434 3.322101 32 H 5.008540 2.532967 1.082521 3.985475 3.389849 33 H 5.814640 2.484789 1.088826 3.187245 4.058675 34 H 6.393739 2.461985 3.113613 1.089156 3.277440 35 H 6.169382 2.493066 3.196252 1.088696 4.021858 36 H 5.694207 2.558282 3.993486 1.084526 3.319907 37 H 3.650763 2.520437 4.077633 3.332494 1.087745 38 H 3.341661 2.520203 3.367756 4.038164 1.085564 39 H 4.847168 2.460340 3.303706 3.209010 1.088772 40 H 6.985161 7.408154 8.969567 7.055279 8.081184 41 H 6.155480 7.500059 9.158117 7.504220 7.834314 42 H 6.637191 7.128248 8.878609 6.743352 7.422710 16 17 18 19 20 16 C 0.000000 17 H 4.560085 0.000000 18 H 2.615896 2.425747 0.000000 19 H 2.589144 4.850321 4.117103 0.000000 20 H 4.552157 4.274036 4.848234 2.440070 0.000000 21 H 6.164138 3.684582 5.374949 4.690327 2.508456 22 H 7.687721 6.329143 7.583256 5.732915 3.801273 23 H 6.030209 5.423908 6.247851 4.013099 2.368766 24 H 7.063812 5.794043 7.041716 4.902845 2.639966 25 H 9.001622 6.170055 8.056289 7.573353 5.491921 26 H 8.965506 5.929512 7.982985 7.397578 5.066640 27 H 8.813685 5.242239 7.428461 7.703165 5.628971 28 H 7.040453 4.975151 6.225432 6.138183 4.865537 29 H 6.410471 3.497874 5.024332 5.969762 4.799874 30 H 5.293109 3.771072 4.618886 4.575880 3.722737 31 H 9.312867 5.194293 7.543993 8.518758 6.556839 32 H 9.101927 5.285134 7.621047 7.955990 5.757141 33 H 8.637833 5.132376 7.297234 7.461535 5.349701 34 H 7.696053 3.693495 5.665568 7.583803 6.310290 35 H 6.758342 3.511722 5.211274 6.311063 5.028626 36 H 6.000568 2.274590 3.958043 6.161430 5.308386 37 H 6.696185 2.320271 4.469026 6.810765 5.722196 38 H 7.901641 3.697904 5.957288 7.519650 5.953813 39 H 8.213002 3.667596 5.956777 8.144259 6.733781 40 H 1.078969 5.229466 3.406626 2.535783 4.693594 41 H 1.079413 5.146960 3.287913 2.718459 4.801563 42 H 1.077914 4.528207 2.228696 3.622907 5.390042 21 22 23 24 25 21 H 0.000000 22 H 4.042110 0.000000 23 H 3.566276 1.744185 0.000000 24 H 2.818454 1.747178 1.763559 0.000000 25 H 4.425030 2.811688 4.069220 3.702278 0.000000 26 H 3.421579 3.224061 4.270800 3.243644 1.748302 27 H 3.936516 4.079152 4.888690 4.399964 1.748190 28 H 4.835265 3.284066 3.421061 4.334678 2.975595 29 H 4.329038 4.400583 4.199596 4.898339 3.648924 30 H 4.211586 3.715274 2.973406 4.185481 4.188639 31 H 4.079607 6.862752 7.131703 6.189234 5.351257 32 H 3.374122 5.307369 5.848103 4.824472 3.714851 33 H 2.863228 5.911936 6.088165 4.912313 5.054822 34 H 4.337792 7.972513 7.603924 7.086475 7.060430 35 H 3.244900 7.224266 6.657307 6.053059 6.913268 36 H 3.932688 7.545082 6.830350 6.651553 7.107728 37 H 4.431271 6.452094 6.128364 6.332553 5.282994 38 H 4.324776 5.682398 5.841312 5.792868 3.900333 39 H 4.871229 7.147895 7.133724 6.944253 5.473771 40 H 6.416244 8.094718 6.396835 7.291821 9.584455 41 H 6.638105 7.578266 5.906625 7.154016 9.034987 42 H 6.709517 8.466267 6.869998 7.877730 9.531998 26 27 28 29 30 26 H 0.000000 27 H 1.757164 0.000000 28 H 4.205411 3.532260 0.000000 29 H 4.396059 3.311524 1.750096 0.000000 30 H 4.899172 4.388529 1.748545 1.757154 0.000000 31 H 4.114676 3.797644 6.736923 5.742749 6.783469 32 H 2.379986 2.364414 5.523609 4.914189 5.833466 33 H 3.515905 3.906969 6.527362 5.795362 6.410532 34 H 6.078057 5.557800 7.344060 5.913256 6.745788 35 H 5.779305 5.705724 7.174899 5.966331 6.361343 36 H 6.351295 5.835371 6.742422 5.266205 5.783402 37 H 5.268314 4.000996 4.480435 2.773338 4.068107 38 H 3.970084 2.444633 3.903779 2.582087 4.164316 39 H 5.154976 3.841916 5.550984 4.036955 5.489919 40 H 9.405732 9.417613 7.823532 7.251175 6.091993 41 H 9.181377 9.022617 6.855230 6.433947 5.141930 42 H 9.508301 9.191806 7.492518 6.664627 5.756532 31 32 33 34 35 31 H 0.000000 32 H 1.748024 0.000000 33 H 1.748609 1.754049 0.000000 34 H 2.860718 4.129213 3.397224 0.000000 35 H 3.430124 4.225019 3.004561 1.749037 0.000000 36 H 4.146990 4.920503 4.227510 1.743821 1.754850 37 H 4.316061 4.403315 4.924503 3.655647 4.325631 38 H 3.655885 3.282123 4.368292 4.256091 4.905090 39 H 3.137604 3.652190 4.287872 3.042080 4.218678 40 H 9.695228 9.517722 8.881438 8.040417 6.929811 41 H 9.922937 9.558648 9.241972 8.492779 7.593674 42 H 9.494763 9.443690 8.986874 7.633663 6.872328 36 37 38 39 40 36 H 0.000000 37 H 3.220954 0.000000 38 H 4.355918 1.752212 0.000000 39 H 3.505193 1.747768 1.747190 0.000000 40 H 6.374400 7.461816 8.632026 8.882106 0.000000 41 H 6.823323 7.110746 8.218919 8.713901 1.773504 42 H 5.895418 6.628863 8.005885 8.148646 1.761695 41 42 41 H 0.000000 42 H 1.765165 0.000000 Interatomic angles: C1-C2-N3=121.6353 C2-N3-C4=119.3832 N3-C4-C5=121.3473 C2-C1-C6=120.8739 C1-C6-C7=124.1201 C6-C7-Si8=106.1722 C7-Si8-C9=109.1013 C7-Si8-C10=113.1658 C9-Si8-C10=106.7593 C7-Si8-C11=108.6339 C9-Si8-C11=108.965 C10-Si8-C11=110.1322 C6-C7-Si12=117.9112 Si8-C7-Si12=113.0886 C7-Si12-C13=107.5912 C7-Si12-C14=110.5584 C13-Si12-C14=105.1885 C7-Si12-C15=112.4966 C13-Si12-C15=111.8803 C14-Si12-C15=108.8832 C2-N3-C16=121.0165 C4-N3-C16=119.5995 C2-C1-H17=118.1552 C6-C1-H17=120.9618 C1-C2-H18=121.4878 N3-C2-H18=116.8732 N3-C4-H19=116.6239 C5-C4-H19=122.0265 C4-C5-H20=118.7193 C6-C7-H21=107.6186 Si8-C7-H21=104.1723 Si12-C7-H21=106.9264 Si8-C9-H22=108.7658 Si8-C9-H23=113.4652 H22-C9-H23=106.6426 Si8-C9-H24=112.4628 H22-C9-H24=106.7515 H23-C9-H24=108.3821 Si8-C10-H25=107.5895 Si8-C10-H26=112.053 H25-C10-H26=106.9407 Si8-C10-H27=114.6343 H25-C10-H27=107.1255 H26-C10-H27=108.1169 Si8-C11-H28=109.3935 Si8-C11-H29=112.9691 H28-C11-H29=107.1865 Si8-C11-H30=112.1322 H28-C11-H30=106.9745 H29-C11-H30=107.8964 Si12-C13-H31=109.2139 Si12-C13-H32=114.7228 H31-C13-H32=107.2486 Si12-C13-H33=110.6994 H31-C13-H33=106.8514 H32-C13-H33=107.7659 Si12-C14-H34=108.4412 Si12-C14-H35=110.7401 H34-C14-H35=106.8546 Si12-C14-H36=115.9798 H34-C14-H36=106.6895 H35-C14-H36=107.7022 Si12-C15-H37=113.2193 Si12-C15-H38=113.323 H37-C15-H38=107.4606 Si12-C15-H39=108.6875 H37-C15-H39=106.8373 H38-C15-H39=106.941 N3-C16-H40=108.9867 N3-C16-H41=109.1094 H40-C16-H41=110.5071 N3-C16-H42=108.8673 H40-C16-H42=109.5271 H41-C16-H42=109.8136 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.445483 -1.020637 0.504747 2 6 0 -2.798569 -1.063015 0.680066 3 7 0 -3.619885 -0.229376 0.023271 4 6 0 -3.100593 0.667418 -0.839906 5 6 0 -1.759728 0.753907 -1.048651 6 6 0 -0.860945 -0.080554 -0.353739 7 6 0 0.613507 -0.000662 -0.638843 8 14 0 1.232333 1.699332 0.142582 9 6 0 0.627736 3.130070 -0.932345 10 6 0 3.104823 1.836945 0.224833 11 6 0 0.493133 1.873781 1.866221 12 14 0 1.716271 -1.511659 -0.139683 13 6 0 3.322938 -1.388642 -1.111190 14 6 0 0.919250 -3.130114 -0.703620 15 6 0 2.023524 -1.597830 1.717988 16 6 0 -5.099305 -0.285424 0.228520 17 1 0 -0.846305 -1.709735 1.051747 18 1 0 -3.254198 -1.770300 1.339208 19 1 0 -3.796327 1.295952 -1.354252 20 1 0 -1.395862 1.462745 -1.759078 21 1 0 0.734948 0.139848 -1.714989 22 1 0 1.203257 4.020654 -0.686063 23 1 0 -0.416929 3.380444 -0.771569 24 1 0 0.776605 2.944112 -1.994366 25 1 0 3.344736 2.802245 0.668611 26 1 0 3.558829 1.820641 -0.762185 27 1 0 3.587377 1.078546 0.830330 28 1 0 0.880204 2.776072 2.335815 29 1 0 0.739094 1.041335 2.519143 30 1 0 -0.589576 1.969120 1.839847 31 1 0 3.925847 -2.274591 -0.920103 32 1 0 3.932802 -0.527288 -0.870386 33 1 0 3.124720 -1.366587 -2.181594 34 1 0 1.630248 -3.939105 -0.541522 35 1 0 0.708331 -3.104453 -1.771382 36 1 0 0.004730 -3.412326 -0.193518 37 1 0 1.109827 -1.698328 2.299576 38 1 0 2.562961 -0.738811 2.104698 39 1 0 2.630977 -2.475989 1.930741 40 1 0 -5.582922 -0.391862 -0.730104 41 1 0 -5.422928 0.621248 0.716730 42 1 0 -5.333444 -1.136849 0.846705 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5681358 0.3074191 0.2381290 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1428.2868971369 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.67095066 A.U. after 12 cycles Convg = 0.8269D-08 -V/T = 2.0050 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000271753 -0.010362412 -0.000585738 2 6 0.000004581 0.000029146 0.000162930 3 7 -0.000304425 0.000286727 -0.000337842 4 6 -0.000014953 -0.000078897 0.000277358 5 6 -0.000074312 0.000193248 -0.000151086 6 6 0.002442648 0.018380162 0.001293108 7 6 -0.003439058 -0.014121069 -0.001676724 8 14 -0.000424458 -0.000455356 0.000696476 9 6 0.000012411 0.000216177 0.000138214 10 6 -0.000000192 0.000227981 0.000123979 11 6 -0.000025280 0.000076086 -0.000328648 12 14 0.002532078 0.006454095 0.000337365 13 6 -0.000198615 -0.000515014 -0.000141168 14 6 0.000150817 0.000681450 -0.000322077 15 6 0.000000065 0.000153053 -0.000439824 16 6 0.000257690 -0.000111323 0.000058013 17 1 -0.000436450 0.000003617 -0.000216440 18 1 0.000019342 -0.000031552 0.000020793 19 1 0.000010080 0.000061112 0.000060161 20 1 0.000114004 0.000055021 -0.000062195 21 1 0.000082923 -0.000329324 0.000087536 22 1 -0.000070633 0.000007032 0.000097342 23 1 -0.000283378 0.000122702 0.000218274 24 1 0.000120188 -0.000006629 -0.000157893 25 1 -0.000107941 -0.000002985 0.000027168 26 1 -0.000003352 0.000181617 -0.000042201 27 1 -0.000456575 -0.000025213 0.000118509 28 1 -0.000006474 -0.000006379 -0.000027057 29 1 -0.000085074 0.000040954 -0.000192881 30 1 0.000079216 0.000039905 0.000177246 31 1 -0.000107208 0.000028222 0.000088480 32 1 -0.000142271 -0.000147737 -0.000191211 33 1 -0.000041949 -0.000019656 0.000137445 34 1 0.000199340 0.000153409 -0.000126645 35 1 -0.000100782 -0.000167663 0.000279840 36 1 0.000153822 -0.000466221 0.000591525 37 1 -0.000115642 -0.000280591 -0.000100226 38 1 0.000437189 -0.000278944 0.000040896 39 1 0.000062681 0.000000369 0.000080264 40 1 -0.000016444 0.000147886 0.000099799 41 1 -0.000090354 -0.000069413 -0.000014245 42 1 0.000138496 -0.000063594 -0.000098621 ------------------------------------------------------------------- Cartesian Forces: Max 0.018380162 RMS 0.002391454 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000015( 1) 3 N 2 -0.000072( 2) 1 -0.000456( 42) 4 C 3 -0.000028( 3) 2 0.000476( 43) 1 0.001154( 82) 0 5 C 4 0.000214( 4) 3 0.000076( 44) 2 0.000540( 83) 0 6 C 1 -0.000024( 5) 2 -0.000649( 45) 3 0.001715( 84) 0 7 C 6 0.000134( 6) 1 -0.000633( 46) 2 0.001163( 85) 0 8 Si 7 -0.001055( 7) 6 -0.001588( 47) 1 0.003562( 86) 0 9 C 8 -0.000168( 8) 7 -0.001583( 48) 6 0.000968( 87) 0 10 C 8 -0.000237( 9) 7 -0.002288( 49) 6 -0.001828( 88) 0 11 C 8 -0.000276( 10) 7 0.000089( 50) 6 0.001217( 89) 0 12 Si 7 -0.000850( 11) 6 0.000150( 51) 1 0.019477( 90) 0 13 C 12 -0.000228( 12) 7 0.001577( 52) 6 0.002291( 91) 0 14 C 12 0.000175( 13) 7 -0.002790( 53) 6 -0.000736( 92) 0 15 C 12 0.000038( 14) 7 -0.001075( 54) 6 -0.002902( 93) 0 16 C 3 0.000042( 15) 2 0.000543( 55) 1 0.000395( 94) 0 17 H 1 0.000487( 16) 2 -0.000030( 56) 3 0.000004( 95) 0 18 H 2 -0.000006( 17) 1 0.000057( 57) 6 0.000054( 96) 0 19 H 4 0.000043( 18) 3 -0.000089( 58) 2 -0.000109( 97) 0 20 H 5 0.000131( 19) 4 0.000008( 59) 3 -0.000090( 98) 0 21 H 7 -0.000172( 20) 6 -0.000089( 60) 1 0.000595( 99) 0 22 H 9 -0.000085( 21) 8 -0.000044( 61) 7 -0.000161( 100) 0 23 H 9 0.000136( 22) 8 -0.000646( 62) 7 -0.000300( 101) 0 24 H 9 0.000094( 23) 8 0.000103( 63) 7 -0.000318( 102) 0 25 H 10 -0.000043( 24) 8 -0.000010( 64) 7 0.000201( 103) 0 26 H 10 0.000140( 25) 8 -0.000087( 65) 7 -0.000221( 104) 0 27 H 10 0.000386( 26) 8 -0.000533( 66) 7 -0.000145( 105) 0 28 H 11 0.000013( 27) 8 -0.000022( 67) 7 -0.000045( 106) 0 29 H 11 0.000110( 28) 8 -0.000285( 68) 7 0.000230( 107) 0 30 H 11 0.000190( 29) 8 -0.000110( 69) 7 -0.000027( 108) 0 31 H 13 0.000050( 30) 12 -0.000264( 70) 7 0.000066( 109) 0 32 H 13 0.000159( 31) 12 0.000057( 71) 7 0.000426( 110) 0 33 H 13 -0.000035( 32) 12 -0.000288( 72) 7 -0.000026( 111) 0 34 H 14 -0.000017( 33) 12 0.000000( 73) 7 -0.000549( 112) 0 35 H 14 -0.000173( 34) 12 0.000170( 74) 7 -0.000544( 113) 0 36 H 14 0.000525( 35) 12 -0.000990( 75) 7 0.000527( 114) 0 37 H 15 0.000024( 36) 12 0.000616( 76) 7 -0.000204( 115) 0 38 H 15 0.000345( 37) 12 -0.000542( 77) 7 0.000539( 116) 0 39 H 15 -0.000090( 38) 12 -0.000039( 78) 7 -0.000086( 117) 0 40 H 16 0.000137( 39) 3 0.000119( 79) 2 0.000193( 118) 0 41 H 16 0.000023( 40) 3 -0.000044( 80) 2 -0.000213( 119) 0 42 H 16 -0.000169( 41) 3 -0.000098( 81) 2 0.000091( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.019476925 RMS 0.001935425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 4 out of a maximum of 130 on scan point 21 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 3 4 Trust test= 3.21D-01 RLast= 3.67D-01 DXMaxT set to 4.00D-01 Eigenvalues --- 0.00043 0.00215 0.00357 0.00384 0.00693 Eigenvalues --- 0.00798 0.01700 0.03629 0.04080 0.04211 Eigenvalues --- 0.05747 0.06455 0.07846 0.07985 0.08116 Eigenvalues --- 0.08220 0.08314 0.08394 0.08611 0.08909 Eigenvalues --- 0.09193 0.09274 0.09531 0.09791 0.10052 Eigenvalues --- 0.10706 0.11789 0.13082 0.13751 0.16252 Eigenvalues --- 0.17292 0.17804 0.18323 0.18515 0.18756 Eigenvalues --- 0.18961 0.19586 0.19901 0.20054 0.20209 Eigenvalues --- 0.20680 0.21807 0.22041 0.22860 0.23280 Eigenvalues --- 0.23693 0.24517 0.27160 0.28438 0.29521 Eigenvalues --- 0.30019 0.30195 0.30381 0.30751 0.31209 Eigenvalues --- 0.31720 0.31767 0.32029 0.32517 0.32722 Eigenvalues --- 0.33157 0.33344 0.33399 0.33732 0.33928 Eigenvalues --- 0.34151 0.34241 0.34748 0.35122 0.35188 Eigenvalues --- 0.35686 0.36403 0.36589 0.37473 0.37623 Eigenvalues --- 0.38191 0.38397 0.38413 0.38430 0.38466 Eigenvalues --- 0.38500 0.38530 0.38565 0.38626 0.38640 Eigenvalues --- 0.38697 0.38872 0.39140 0.39290 0.39420 Eigenvalues --- 0.39565 0.39968 0.40218 0.40628 0.40829 Eigenvalues --- 0.41177 0.41256 0.41309 0.41386 0.41609 Eigenvalues --- 0.43412 0.44778 0.46850 0.47276 0.49136 Eigenvalues --- 0.51321 0.51789 0.54080 0.56294 0.58235 Eigenvalues --- 0.61628 0.68715 0.74466 0.79388 0.83963 Eigenvalues --- 1.16301 2.15773 3.50444 24.157781000.00000 RFO step: Lambda=-1.29742959D-04. Quartic linear search produced a step of -0.37097. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57958 0.00002 0.00035 -0.00021 0.00014 2.57972 r2 2.53596 -0.00007 -0.00009 0.00008 -0.00001 2.53595 r3 2.54866 -0.00003 0.00020 -0.00067 -0.00047 2.54819 r4 2.56959 0.00021 -0.00014 0.00047 0.00032 2.56992 r5 2.64726 -0.00002 -0.00080 0.00115 0.00035 2.64761 r6 2.84193 0.00013 0.00106 0.00061 0.00166 2.84360 r7 3.72403 -0.00106 -0.00122 0.00029 -0.00094 3.72310 r8 3.56954 -0.00017 -0.00019 -0.00137 -0.00156 3.56798 r9 3.55144 -0.00024 0.00014 -0.00063 -0.00049 3.55095 r10 3.55940 -0.00028 -0.00053 -0.00082 -0.00135 3.55805 r11 3.65864 -0.00085 -0.00240 -0.00087 -0.00327 3.65537 r12 3.55567 -0.00023 -0.00057 -0.00038 -0.00096 3.55471 r13 3.57186 0.00018 0.00145 0.00165 0.00310 3.57496 r14 3.56191 0.00004 0.00056 0.00054 0.00110 3.56301 r15 2.82446 0.00004 0.00013 0.00010 0.00022 2.82469 r16 2.01154 0.00049 -0.00024 0.00097 0.00072 2.01227 r17 2.01973 -0.00001 0.00002 0.00002 0.00004 2.01976 r18 2.02091 0.00004 -0.00002 0.00008 0.00007 2.02097 r19 2.01728 0.00013 0.00042 -0.00033 0.00009 2.01737 r20 2.06368 -0.00017 -0.00128 -0.00001 -0.00129 2.06239 r21 2.05713 -0.00008 -0.00008 0.00007 -0.00001 2.05712 r22 2.05265 0.00014 0.00001 -0.00012 -0.00011 2.05254 r23 2.05679 0.00009 0.00009 -0.00006 0.00003 2.05682 r24 2.05824 -0.00004 -0.00011 -0.00007 -0.00019 2.05806 r25 2.05328 0.00014 -0.00009 -0.00013 -0.00023 2.05305 r26 2.04811 0.00039 0.00077 0.00012 0.00089 2.04901 r27 2.05665 0.00001 -0.00009 0.00008 -0.00001 2.05664 r28 2.05257 0.00011 0.00038 0.00003 0.00042 2.05299 r29 2.05454 0.00019 0.00033 -0.00008 0.00025 2.05480 r30 2.05704 0.00005 0.00013 0.00019 0.00032 2.05736 r31 2.04567 0.00016 -0.00007 0.00053 0.00046 2.04612 r32 2.05758 -0.00004 0.00001 -0.00038 -0.00037 2.05721 r33 2.05821 -0.00002 -0.00039 -0.00061 -0.00100 2.05720 r34 2.05734 -0.00017 -0.00019 -0.00032 -0.00051 2.05683 r35 2.04946 0.00053 0.00078 0.00120 0.00198 2.05144 r36 2.05554 0.00002 0.00015 -0.00008 0.00006 2.05560 r37 2.05142 0.00035 0.00000 0.00018 0.00018 2.05160 r38 2.05748 -0.00009 -0.00009 -0.00011 -0.00020 2.05728 r39 2.03896 0.00014 0.00002 0.00022 0.00024 2.03919 r40 2.03980 0.00002 0.00001 0.00018 0.00019 2.03999 r41 2.03696 -0.00017 -0.00005 -0.00038 -0.00043 2.03653 a1 2.12294 -0.00046 0.00030 -0.00042 -0.00012 2.12282 a2 2.08363 0.00048 0.00030 0.00035 0.00065 2.08428 a3 2.11791 0.00008 -0.00045 0.00015 -0.00030 2.11761 a4 2.10965 -0.00065 -0.00081 0.00019 -0.00062 2.10903 a5 2.16630 -0.00063 0.00329 -0.00373 -0.00044 2.16586 a6 1.85306 -0.00159 -0.00468 0.00074 -0.00394 1.84912 a7 1.90418 -0.00158 0.00061 -0.00056 0.00005 1.90422 a8 1.97512 -0.00229 -0.00482 -0.00250 -0.00732 1.96780 a9 1.89602 0.00009 0.00192 0.00168 0.00360 1.89962 a10 2.05794 0.00015 -0.00353 -0.00148 -0.00501 2.05293 a11 1.87782 0.00158 0.00480 0.00648 0.01128 1.88910 a12 1.92961 -0.00279 -0.00349 -0.00949 -0.01299 1.91662 a13 1.96344 -0.00107 -0.00190 0.00014 -0.00175 1.96168 a14 2.11214 0.00054 -0.00023 0.00054 0.00031 2.11244 a15 2.06220 -0.00003 -0.00012 -0.00040 -0.00053 2.06167 a16 2.12036 0.00006 -0.00009 0.00047 0.00038 2.12074 a17 2.03547 -0.00009 0.00003 -0.00009 -0.00006 2.03541 a18 2.07204 0.00001 0.00068 -0.00057 0.00011 2.07215 a19 1.87830 -0.00009 0.00256 0.00026 0.00282 1.88112 a20 1.89832 -0.00004 -0.00041 -0.00060 -0.00102 1.89731 a21 1.98034 -0.00065 -0.00089 0.00233 0.00144 1.98178 a22 1.96285 0.00010 0.00076 -0.00157 -0.00081 1.96203 a23 1.87779 -0.00001 0.00199 0.00064 0.00263 1.88042 a24 1.95569 -0.00009 0.00170 0.00079 0.00249 1.95819 a25 2.00075 -0.00053 -0.00403 -0.00172 -0.00576 1.99499 a26 1.90928 -0.00002 0.00016 -0.00041 -0.00026 1.90902 a27 1.97168 -0.00029 -0.00102 -0.00108 -0.00210 1.96958 a28 1.95708 -0.00011 -0.00039 0.00138 0.00099 1.95807 a29 1.90614 -0.00026 -0.00222 -0.00340 -0.00562 1.90052 a30 2.00229 0.00006 -0.00025 -0.00090 -0.00115 2.00114 a31 1.93207 -0.00029 0.00200 0.00328 0.00527 1.93734 a32 1.89266 0.00000 0.00160 0.00654 0.00814 1.90080 a33 1.93278 0.00017 0.00423 -0.00103 0.00320 1.93598 a34 2.02423 -0.00099 -0.00631 -0.00713 -0.01344 2.01079 a35 1.97605 0.00062 0.00288 0.00349 0.00638 1.98243 a36 1.97786 -0.00054 -0.00130 -0.00193 -0.00324 1.97462 a37 1.89695 -0.00004 -0.00047 -0.00131 -0.00178 1.89517 a38 1.90218 0.00012 0.00016 0.00058 0.00074 1.90291 a39 1.90432 -0.00004 -0.00017 0.00022 0.00005 1.90436 a40 1.90009 -0.00010 -0.00003 -0.00094 -0.00098 1.89912 d1 0.00881 0.00115 -0.00031 -0.00165 -0.00195 0.00685 d2 -0.01189 0.00054 0.00055 0.00118 0.00173 -0.01016 d3 0.02226 0.00171 -0.00106 0.00054 -0.00052 0.02174 d4 3.18154 0.00116 -0.00006 0.00167 0.00161 3.18315 d6 4.99931 0.00097 -0.01379 0.00117 -0.01262 4.98669 d7 2.92774 -0.00183 -0.01815 0.00383 -0.01432 2.91342 d8 0.78726 0.00122 -0.00994 0.00272 -0.00722 0.78004 d10 2.81220 0.00229 0.00284 0.01252 0.01536 2.82756 d11 0.81626 -0.00074 -0.00370 0.00789 0.00419 0.82046 d12 4.97071 -0.00290 -0.00099 0.00719 0.00620 4.97691 d13 3.14447 0.00039 0.00097 0.00497 0.00594 3.15041 d14 3.14479 0.00000 0.00037 0.00092 0.00129 3.14608 d15 3.15128 0.00005 -0.00018 -0.00024 -0.00042 3.15086 d16 3.12012 -0.00011 0.00036 0.00098 0.00134 3.12146 d17 3.11578 -0.00009 0.00080 -0.00005 0.00075 3.11653 d18 8.65552 0.00060 0.01030 0.00651 0.01681 8.67233 d19 3.43607 -0.00016 0.00675 -0.04442 -0.03767 3.39840 d20 1.36777 -0.00030 0.00760 -0.04453 -0.03693 1.33084 d21 5.49601 -0.00032 0.00688 -0.04480 -0.03792 5.45809 d22 3.14267 0.00020 -0.00158 -0.01653 -0.01811 3.12455 d23 1.09587 -0.00022 -0.00467 -0.01799 -0.02266 1.07321 d24 5.22007 -0.00015 -0.00316 -0.01771 -0.02087 5.19919 d25 3.07546 -0.00005 -0.02480 0.01739 -0.00740 3.06805 d26 0.99322 0.00023 -0.02424 0.01870 -0.00553 0.98769 d27 5.14384 -0.00003 -0.02472 0.01826 -0.00647 5.13737 d28 3.23188 0.00007 -0.00386 0.04444 0.04058 3.27246 d29 1.13036 0.00043 -0.00129 0.04813 0.04684 1.17720 d30 5.28052 -0.00003 -0.00352 0.04422 0.04070 5.32121 d31 2.99576 -0.00055 -0.06872 -0.01990 -0.08862 2.90714 d32 0.95474 -0.00054 -0.07280 -0.02458 -0.09738 0.85736 d33 5.08929 0.00053 -0.07178 -0.01619 -0.08797 5.00132 d34 1.05424 -0.00020 0.00116 -0.00107 0.00008 1.05432 d35 -1.08760 0.00054 0.00216 -0.00140 0.00076 -1.08684 d36 3.12322 -0.00009 0.00219 0.00047 0.00266 3.12588 d37 -2.20506 0.00019 -0.00649 -0.00202 -0.00850 -2.21357 d38 1.97064 -0.00021 -0.00672 -0.00339 -0.01011 1.96053 d39 -0.12087 0.00009 -0.00637 -0.00296 -0.00933 -0.13021 d5 10.59412 0.00356 0.01535 0.00087 0.01622 10.61034 d9 6.54498 0.01948 0.00000 0.00000 0.00000 6.54498 Item Value Threshold Converged? Maximum Force 0.003562 0.002500 NO RMS Force 0.000768 0.001667 YES Maximum Displacement 0.097375 0.010000 NO RMS Displacement 0.017948 0.006667 NO Predicted change in Energy=-1.586851D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.365129( 1) 3 3 N 2 1.341969( 2) 1 121.628( 42) 4 4 C 3 1.348445( 3) 2 119.421( 43) 1 0.393( 82) 0 5 5 C 4 1.359942( 4) 3 121.330( 44) 2 -0.582( 83) 0 6 6 C 1 1.401055( 5) 2 120.838( 45) 3 1.246( 84) 0 7 7 C 6 1.504768( 6) 1 124.095( 46) 2 182.381( 85) 0 8 8 Si 7 1.970177( 7) 6 105.947( 47) 1 607.928( 86) 0 9 9 C 8 1.888094( 8) 7 109.104( 48) 6 285.716( 87) 0 10 10 C 8 1.879083( 9) 7 112.746( 49) 6 166.927( 88) 0 11 11 C 8 1.882841( 10) 7 108.840( 50) 6 44.693( 89) 0 12 12 Si 7 1.934339( 11) 6 117.624( 51) 1 375.000( 90) 0 13 13 C 12 1.881072( 12) 7 108.237( 52) 6 162.007( 91) 0 14 14 C 12 1.891788( 13) 7 109.814( 53) 6 47.009( 92) 0 15 15 C 12 1.885463( 14) 7 112.396( 54) 6 285.156( 93) 0 16 16 C 3 1.494760( 15) 2 121.034( 55) 1 180.505( 94) 0 17 17 H 1 1.064846( 16) 2 118.125( 56) 3 180.257( 95) 0 18 18 H 2 1.068812( 17) 1 121.510( 57) 6 180.531( 96) 0 19 19 H 4 1.069453( 18) 3 116.620( 58) 2 178.846( 97) 0 20 20 H 5 1.067548( 19) 4 118.725( 59) 3 178.564( 98) 0 21 21 H 7 1.091370( 20) 6 107.780( 60) 1 496.888( 99) 0 22 22 H 9 1.088582( 21) 8 108.708( 61) 7 194.714(100) 0 23 23 H 9 1.086157( 22) 8 113.548( 62) 7 76.251(101) 0 24 24 H 9 1.088424( 23) 8 112.416( 63) 7 312.726(102) 0 25 25 H 10 1.089076( 24) 8 107.740( 64) 7 179.024(103) 0 26 26 H 10 1.086430( 25) 8 112.196( 65) 7 61.491(104) 0 27 27 H 10 1.084288( 26) 8 114.305( 66) 7 297.892(105) 0 28 28 H 11 1.088329( 27) 8 109.379( 67) 7 175.787(106) 0 29 29 H 11 1.086393( 28) 8 112.849( 68) 7 56.590(107) 0 30 30 H 11 1.087351( 29) 8 112.189( 69) 7 294.349(108) 0 31 31 H 13 1.088708( 30) 12 108.892( 70) 7 187.498(109) 0 32 32 H 13 1.082762( 31) 12 114.657( 71) 7 67.448(110) 0 33 33 H 13 1.088628( 32) 12 111.002( 72) 7 304.883(111) 0 34 34 H 14 1.088625( 33) 12 108.908( 73) 7 166.567(112) 0 35 35 H 14 1.088428( 34) 12 110.923( 74) 7 49.123(113) 0 36 36 H 14 1.085575( 35) 12 115.210( 75) 7 286.554(114) 0 37 37 H 15 1.087777( 36) 12 113.585( 76) 7 60.408(115) 0 38 38 H 15 1.085659( 37) 12 113.137( 77) 7 -62.271(116) 0 39 39 H 15 1.088667( 38) 12 108.585( 78) 7 179.100(117) 0 40 40 H 16 1.079095( 39) 3 109.029( 79) 2 -126.828(118) 0 41 41 H 16 1.079515( 40) 3 109.112( 80) 2 112.330(119) 0 42 42 H 16 1.077686( 41) 3 108.811( 81) 2 -7.460(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.365129 3 7 0 1.142641 0.000000 2.068870 4 6 0 2.322562 0.008050 1.416164 5 6 0 2.379069 0.004385 0.057401 6 6 0 1.202685 -0.026149 -0.718207 7 6 0 1.289816 0.023744 -2.219621 8 14 0 1.955651 -1.743109 -2.782198 9 6 0 3.797209 -1.865017 -2.383825 10 6 0 1.771196 -2.034642 -4.629341 11 6 0 1.028530 -3.074654 -1.826936 12 14 0 -0.290302 0.570828 -3.192039 13 6 0 0.231651 1.075215 -4.927433 14 6 0 -1.022107 2.126766 -2.403131 15 6 0 -1.606015 -0.778741 -3.242360 16 6 0 1.127161 -0.011290 3.563508 17 1 0 -0.939101 0.004217 -0.501966 18 1 0 -0.911148 0.011361 1.923734 19 1 0 3.204518 0.026944 2.020751 20 1 0 3.335220 0.034535 -0.416438 21 1 0 2.096353 0.709803 -2.484028 22 1 0 4.215083 -2.714772 -2.920769 23 1 0 4.003210 -2.031788 -1.330502 24 1 0 4.350926 -0.985536 -2.707211 25 1 0 2.177418 -3.020304 -4.851919 26 1 0 2.337700 -1.317367 -5.216639 27 1 0 0.746037 -2.025585 -4.982394 28 1 0 1.336006 -4.055635 -2.184139 29 1 0 -0.048741 -3.010904 -1.952138 30 1 0 1.245034 -3.041981 -0.761858 31 1 0 -0.624421 1.510018 -5.440632 32 1 0 0.595398 0.262720 -5.543805 33 1 0 1.003672 1.842065 -4.895261 34 1 0 -1.753578 2.557283 -3.084828 35 1 0 -0.253295 2.880846 -2.245118 36 1 0 -1.528778 1.970362 -1.455874 37 1 0 -1.960794 -1.077592 -2.258450 38 1 0 -1.275744 -1.677649 -3.753771 39 1 0 -2.469468 -0.401377 -3.787558 40 1 0 1.731181 0.805348 3.927797 41 1 0 1.515383 -0.955684 3.913874 42 1 0 0.111529 0.113934 3.901466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365129 0.000000 3 N 2.363441 1.341969 0.000000 4 C 2.720272 2.323137 1.348445 0.000000 5 C 2.379765 2.714800 2.361097 1.359942 0.000000 6 C 1.401055 2.405707 2.787846 2.410567 1.409390 7 C 2.567276 3.809806 4.291081 3.779648 2.524218 8 Si 3.821469 4.905438 5.218455 4.563707 3.361003 9 C 4.855894 5.652587 5.509221 4.485853 3.386055 10 C 5.357957 6.573476 7.028576 6.405055 5.147106 11 C 3.721433 4.549797 4.964254 4.657819 3.854239 12 Si 3.255646 4.601946 5.482366 5.327223 4.243260 13 C 5.048697 6.387965 7.136823 6.764020 5.532328 14 C 3.367919 4.446080 5.404448 5.501162 4.703905 15 C 3.701165 4.941122 6.030814 6.144478 5.232839 16 C 3.737540 2.470523 1.494760 2.457732 3.722942 17 H 1.064846 2.089969 3.308000 3.783871 3.364987 18 H 2.128632 1.068812 2.058943 3.273305 3.782694 19 H 3.788548 3.271010 2.062615 1.069453 2.129934 20 H 3.361295 3.781385 3.314416 2.093946 1.067548 21 H 3.326997 4.440104 4.705557 3.969272 2.652622 22 H 5.802397 6.595896 6.458048 5.459339 4.431056 23 H 4.682316 5.236438 4.885361 3.811783 2.951290 24 H 5.218317 6.040347 5.837407 4.701456 3.537124 25 H 6.115922 7.246729 7.621701 6.962820 5.769821 26 H 5.866312 7.107740 7.499484 6.763951 5.437301 27 H 5.429900 6.704523 7.347150 6.896568 5.673369 28 H 4.796201 5.552512 5.879936 5.518062 4.753550 29 H 3.588699 4.480199 5.162697 5.107114 4.361705 30 H 3.374046 3.915078 4.156580 3.899684 3.352248 31 H 5.680716 6.999175 7.860998 7.612901 6.443311 32 H 5.581872 6.939517 7.636839 7.175592 5.884023 33 H 5.325799 6.602503 7.204973 6.703519 5.458722 34 H 4.373888 5.423730 6.441148 6.585775 5.785297 35 H 3.661145 4.625723 5.372002 5.319114 4.528241 36 H 2.887742 3.765308 4.841758 5.189613 4.628859 37 H 3.179075 4.258668 5.433067 5.747047 5.036691 38 H 4.304977 5.535808 6.524281 6.520553 5.541834 39 H 4.539270 5.727964 6.892474 7.085895 6.201344 40 H 4.367283 3.195753 2.109638 2.700688 4.005154 41 H 4.304431 3.115416 2.110997 2.796226 4.066948 42 H 3.904723 2.541343 2.105845 3.328154 4.464367 6 7 8 9 10 6 C 0.000000 7 C 1.504768 0.000000 8 Si 2.788363 1.970177 0.000000 9 C 3.589885 3.143470 1.888094 0.000000 10 C 4.433308 3.205532 1.879083 3.029166 0.000000 11 C 3.248537 3.134094 1.882841 3.072285 3.080041 12 Si 2.950463 1.934339 3.250627 4.826416 3.619956 13 C 4.457970 3.091529 3.939183 5.275236 3.482854 14 C 3.524729 3.130713 4.897619 6.257836 5.484148 15 C 3.850525 3.174242 3.718497 5.577805 3.860901 16 C 4.282406 5.785522 6.629749 6.777627 8.463540 17 H 2.152888 2.814034 4.078258 5.428449 5.342086 18 H 3.383719 4.691672 5.782949 6.651653 7.370475 19 H 3.392941 4.652618 5.268878 4.830226 7.108324 20 H 2.154635 2.726768 3.264973 2.773507 4.947344 21 H 2.111490 1.091370 2.474970 3.087499 3.498582 22 H 4.599404 4.067957 2.463405 1.088582 3.058493 23 H 3.498633 3.518274 2.526510 1.086157 3.982992 24 H 3.845514 3.259875 2.513340 1.088424 3.383816 25 H 5.196408 4.121051 2.442162 3.170158 1.089076 26 H 4.815745 3.446557 2.500744 3.233407 1.086430 27 H 4.731762 3.482580 2.526623 4.010985 1.084288 28 H 4.289929 4.079795 2.467673 3.300940 3.202002 29 H 3.463729 3.327517 2.512745 4.036179 3.381224 30 H 3.016446 3.394960 2.504760 3.244938 4.031006 31 H 5.291448 4.030908 4.930201 6.347105 4.354514 32 H 4.872231 3.404339 3.674250 4.976377 2.737996 33 H 4.580132 3.247648 4.269048 5.277652 3.960892 34 H 4.584158 4.053350 5.687120 7.131576 5.991271 35 H 3.591929 3.247287 5.152558 6.240917 5.826243 36 H 3.462816 3.509573 5.262152 6.628526 6.082827 37 H 3.672259 3.432334 4.006965 5.812947 4.523806 38 H 4.252612 3.439542 3.374930 5.258014 3.190284 39 H 4.800669 4.095287 4.732090 6.586650 4.621622 40 H 4.749320 6.212604 7.181159 7.157925 9.016194 41 H 4.734764 6.215297 6.756571 6.759780 8.614877 42 H 4.748855 6.234116 7.177797 7.550190 8.952405 11 12 13 14 15 11 C 0.000000 12 Si 4.110031 0.000000 13 C 5.241136 1.881072 0.000000 14 C 5.620666 1.891788 3.008284 0.000000 15 C 3.770340 1.885463 3.107030 3.080134 0.000000 16 C 6.200871 6.927155 8.606887 6.692639 7.374216 17 H 3.886715 2.824621 4.701325 2.850708 2.927039 18 H 5.230044 5.183588 7.026825 4.817573 5.272156 19 H 5.399956 6.299425 7.629815 6.468721 7.175702 20 H 4.120362 4.597388 5.573529 5.225962 5.750048 21 H 3.986744 2.493334 3.095298 3.426240 4.061817 22 H 3.388231 5.582764 5.853071 7.150987 6.143030 23 H 3.191040 5.354733 6.067622 6.610440 6.057122 24 H 4.022141 4.919178 5.113170 6.216781 5.984504 25 H 3.236267 4.662732 4.534864 6.536502 4.682910 26 H 4.036344 3.817156 3.200552 5.573705 4.443060 27 H 3.337254 3.319748 3.143656 5.198168 3.180328 28 H 1.088329 5.006485 5.922067 6.620479 4.529167 29 H 1.086393 3.797961 5.062348 5.248475 3.012030 30 H 1.087351 4.616863 5.943927 5.877896 4.404955 31 H 6.067146 2.459651 1.088708 3.124891 3.321798 32 H 5.014058 2.531837 1.082762 3.994349 3.350747 33 H 5.795633 2.488248 1.088628 3.224213 4.051070 34 H 6.406335 2.469550 3.087532 1.088625 3.343000 35 H 6.106220 2.496841 3.269601 1.088428 4.027024 36 H 5.668306 2.550841 3.994010 1.085575 3.279492 37 H 3.620844 2.525752 4.069995 3.342152 1.087777 38 H 3.312702 2.518389 3.350817 4.045013 1.085659 39 H 4.819382 2.459389 3.282633 3.225369 1.088667 40 H 6.976036 7.404961 8.985350 7.029039 8.065815 41 H 6.138726 7.488974 9.161944 7.472945 7.809361 42 H 6.619862 7.119553 8.881889 6.714505 7.401424 16 17 18 19 20 16 C 0.000000 17 H 4.560455 0.000000 18 H 2.616118 2.425871 0.000000 19 H 2.587851 4.851205 4.116840 0.000000 20 H 4.551659 4.275284 4.848566 2.440703 0.000000 21 H 6.167008 3.693291 5.381566 4.689068 2.503139 22 H 7.673977 6.309447 7.561697 5.740807 3.821586 23 H 6.025396 5.409087 6.238223 4.013376 2.356144 24 H 7.117846 5.816107 7.080175 4.969204 2.705521 25 H 8.998701 6.146748 8.039883 7.587770 5.508724 26 H 8.958918 5.891702 7.956473 7.412042 5.085726 27 H 8.788349 5.199425 7.388506 7.700717 5.638787 28 H 7.031058 4.948556 6.201998 6.151413 4.883760 29 H 6.387705 3.462180 4.990012 5.966243 4.804608 30 H 5.282780 3.757301 4.602655 4.582662 3.735391 31 H 9.298223 5.172706 7.520776 8.516603 6.564932 32 H 9.126938 5.276519 7.622139 8.005348 5.817953 33 H 8.660308 5.143257 7.315511 7.481284 5.363127 34 H 7.687431 3.721921 5.681294 7.553295 6.275382 35 H 6.634021 3.432769 5.103532 6.188608 4.931835 36 H 6.014578 2.263490 3.954858 6.186104 5.337258 37 H 6.675902 2.302044 4.447274 6.797942 5.716433 38 H 7.879928 3.676444 5.934623 7.504898 5.943934 39 H 8.193051 3.647143 5.934440 8.131054 6.726729 40 H 1.079095 5.234024 3.410071 2.532481 4.694621 41 H 1.079515 5.142522 3.283883 2.720781 4.800411 42 H 1.077686 4.528363 2.228859 3.620945 5.389137 21 22 23 24 25 21 H 0.000000 22 H 4.050615 0.000000 23 H 3.533136 1.743647 0.000000 24 H 2.829679 1.747661 1.763768 0.000000 25 H 4.418957 2.823964 4.087916 3.669359 0.000000 26 H 3.410987 3.278465 4.287934 3.234257 1.748916 27 H 3.943036 4.093845 4.893417 4.387868 1.747954 28 H 4.835024 3.260311 3.455232 4.334611 2.982774 29 H 4.327585 4.382480 4.214665 4.901971 3.655763 30 H 4.215032 3.686347 2.991885 4.202372 4.195046 31 H 4.096884 6.900679 7.131095 6.201085 5.359170 32 H 3.437293 5.371024 5.884715 4.869127 3.709413 33 H 2.879238 5.914097 6.058999 4.897652 5.002219 34 H 4.312320 7.965325 7.568212 7.068177 7.048746 35 H 3.208014 7.192625 6.564170 6.030032 6.894009 36 H 3.973371 7.555683 6.829042 6.698812 7.083485 37 H 4.439156 6.423433 6.110722 6.328323 5.255950 38 H 4.322408 5.649664 5.819364 5.764869 3.864321 39 H 4.876539 7.126455 7.112730 6.930092 5.439228 40 H 6.422925 8.090974 6.392274 7.354839 9.587396 41 H 6.636604 7.556131 5.903454 7.202775 9.029954 42 H 6.713354 8.448883 6.864605 7.928174 9.524343 26 27 28 29 30 26 H 0.000000 27 H 1.757793 0.000000 28 H 4.206847 3.507050 0.000000 29 H 4.384077 3.284049 1.750089 0.000000 30 H 4.900336 4.369781 1.748900 1.758290 0.000000 31 H 4.101029 3.819506 6.739771 5.739315 6.790176 32 H 2.374727 2.360977 5.521236 4.902203 5.848940 33 H 3.444550 3.877200 6.499499 5.772422 6.402904 34 H 6.024623 5.554413 7.354417 5.932467 6.763108 35 H 5.759183 5.706523 7.116485 5.902575 6.286886 36 H 6.316816 5.794715 6.711929 5.220134 5.770553 37 H 5.223545 3.955439 4.443326 2.736324 4.046721 38 H 3.914941 2.391270 3.865204 2.555189 4.143340 39 H 5.098056 3.795413 5.514181 4.004787 5.470392 40 H 9.407151 9.400861 7.819276 7.232256 6.085322 41 H 9.174600 8.993340 6.843071 6.409407 5.127201 42 H 9.494436 9.159865 7.477917 6.637393 5.743799 31 32 33 34 35 31 H 0.000000 32 H 1.747671 0.000000 33 H 1.748820 1.755457 0.000000 34 H 2.814529 4.102350 3.375149 0.000000 35 H 3.496886 4.296068 3.111638 1.749472 0.000000 36 H 4.111943 4.913180 4.273072 1.745996 1.754634 37 H 4.313688 4.373112 4.925975 3.733384 4.311028 38 H 3.664825 3.235803 4.345931 4.313984 4.909308 39 H 3.128943 3.594277 4.280507 3.124099 4.250122 40 H 9.685705 9.554877 8.913495 8.024321 6.808135 41 H 9.907837 9.580113 9.256895 8.485804 7.468625 42 H 9.474464 9.458827 9.009149 7.632620 6.750511 36 37 38 39 40 36 H 0.000000 37 H 3.181320 0.000000 38 H 4.318836 1.750813 0.000000 39 H 3.456414 1.747624 1.747853 0.000000 40 H 6.400664 7.446194 8.614717 8.867263 0.000000 41 H 6.831021 7.084931 8.191727 8.688979 1.774260 42 H 5.902375 6.607483 7.983543 8.127004 1.761256 41 42 41 H 0.000000 42 H 1.764948 0.000000 Interatomic angles: C1-C2-N3=121.6285 C2-N3-C4=119.4205 N3-C4-C5=121.3299 C2-C1-C6=120.8384 C1-C6-C7=124.0947 C6-C7-Si8=105.9468 C7-Si8-C9=109.1039 C7-Si8-C10=112.7464 C9-Si8-C10=107.0455 C7-Si8-C11=108.8403 C9-Si8-C11=109.1208 C10-Si8-C11=109.9178 C6-C7-Si12=117.6242 Si8-C7-Si12=112.7158 C7-Si12-C13=108.2373 C7-Si12-C14=109.8142 C13-Si12-C14=105.7549 C7-Si12-C15=112.3962 C13-Si12-C15=111.1575 C14-Si12-C15=109.2624 C2-N3-C16=121.0341 C4-N3-C16=119.5453 C2-C1-H17=118.125 C6-C1-H17=121.029 C1-C2-H18=121.5096 N3-C2-H18=116.8583 N3-C4-H19=116.6204 C5-C4-H19=122.047 C4-C5-H20=118.7254 C6-C7-H21=107.7801 Si8-C7-H21=104.1708 Si12-C7-H21=107.704 Si8-C9-H22=108.7076 Si8-C9-H23=113.5477 H22-C9-H23=106.5994 Si8-C9-H24=112.4163 H22-C9-H24=106.7931 H23-C9-H24=108.4039 Si8-C10-H25=107.7401 Si8-C10-H26=112.1958 H25-C10-H26=107.0106 Si8-C10-H27=114.3046 H25-C10-H27=107.0779 H26-C10-H27=108.1478 Si8-C11-H28=109.3787 Si8-C11-H29=112.8489 H28-C11-H29=107.1705 Si8-C11-H30=112.1891 H28-C11-H30=106.9969 H29-C11-H30=107.9726 Si12-C13-H31=108.8917 Si12-C13-H32=114.6567 H31-C13-H32=107.188 Si12-C13-H33=111.0016 H31-C13-H33=106.8721 H32-C13-H33=107.8889 Si12-C14-H34=108.9078 Si12-C14-H35=110.9235 H34-C14-H35=106.9499 Si12-C14-H36=115.2097 H34-C14-H36=106.845 H35-C14-H36=107.6267 Si12-C15-H37=113.5846 Si12-C15-H38=113.1374 H37-C15-H38=107.3269 Si12-C15-H39=108.5854 H37-C15-H39=106.8296 H38-C15-H39=107.0004 N3-C16-H40=109.029 N3-C16-H41=109.112 H40-C16-H41=110.5601 N3-C16-H42=108.8114 H40-C16-H42=109.4944 H41-C16-H42=109.8032 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.439337 -1.011696 0.506602 2 6 0 -2.791893 -1.054786 0.686368 3 7 0 -3.616408 -0.227879 0.025097 4 6 0 -3.101742 0.664167 -0.845349 5 6 0 -1.761506 0.751498 -1.058849 6 6 0 -0.859675 -0.077807 -0.362190 7 6 0 0.614362 0.000985 -0.654304 8 14 0 1.233703 1.694525 0.139384 9 6 0 0.643295 3.131936 -0.933074 10 6 0 3.106832 1.810622 0.233526 11 6 0 0.493063 1.865429 1.861979 12 14 0 1.711660 -1.508216 -0.144484 13 6 0 3.334087 -1.402703 -1.090546 14 6 0 0.891667 -3.116946 -0.708806 15 6 0 2.012007 -1.582294 1.715428 16 6 0 -5.094685 -0.279014 0.240484 17 1 0 -0.837732 -1.696535 1.057023 18 1 0 -3.244752 -1.757106 1.352720 19 1 0 -3.800440 1.287855 -1.361648 20 1 0 -1.400841 1.456838 -1.774443 21 1 0 0.733662 0.150116 -1.728834 22 1 0 1.194210 4.027402 -0.650863 23 1 0 -0.410422 3.363243 -0.806916 24 1 0 0.834288 2.965766 -1.991647 25 1 0 3.358044 2.778348 0.665366 26 1 0 3.570377 1.770706 -0.748239 27 1 0 3.570108 1.053894 0.856758 28 1 0 0.888296 2.760896 2.337783 29 1 0 0.732177 1.026227 2.509139 30 1 0 -0.588834 1.970860 1.835207 31 1 0 3.904407 -2.313297 -0.914934 32 1 0 3.966857 -0.569858 -0.810644 33 1 0 3.157160 -1.342585 -2.163017 34 1 0 1.615386 -3.926762 -0.634425 35 1 0 0.591399 -3.054650 -1.753140 36 1 0 0.021611 -3.418822 -0.134047 37 1 0 1.099692 -1.677240 2.300173 38 1 0 2.551168 -0.719880 2.095167 39 1 0 2.619279 -2.458971 1.934191 40 1 0 -5.585794 -0.387504 -0.714234 41 1 0 -5.412314 0.629666 0.729119 42 1 0 -5.326065 -1.128121 0.862486 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5710903 0.3077218 0.2388647 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1429.6499076340 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.67110003 A.U. after 11 cycles Convg = 0.9877D-08 -V/T = 2.0050 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000448906 -0.010060323 -0.000241360 2 6 -0.000015274 0.000065658 -0.000034577 3 7 -0.000048231 -0.000315227 0.000071724 4 6 0.000051946 0.000053188 -0.000071422 5 6 0.000007155 0.000281677 0.000104029 6 6 0.002529305 0.018651311 0.000436268 7 6 -0.003709133 -0.015974859 -0.000487453 8 14 -0.000172677 -0.000195324 -0.000016518 9 6 -0.000040626 0.000015108 0.000099549 10 6 -0.000012831 -0.000032692 0.000006628 11 6 -0.000132684 0.000093425 0.000008261 12 14 0.002037091 0.006922049 0.000376048 13 6 -0.000079162 -0.000123087 -0.000013319 14 6 0.000044606 -0.000165037 0.000084167 15 6 -0.000198570 0.000188107 -0.000008411 16 6 0.000072216 0.000120775 -0.000012688 17 1 0.000035859 -0.000047203 -0.000030000 18 1 0.000012093 -0.000011727 -0.000022661 19 1 0.000003219 0.000012234 0.000003968 20 1 0.000122017 0.000151403 -0.000116647 21 1 -0.000178043 0.000135191 -0.000080230 22 1 0.000034000 0.000014456 0.000006983 23 1 -0.000251851 0.000113661 0.000206189 24 1 0.000017281 -0.000009110 -0.000050625 25 1 -0.000002360 -0.000008567 0.000016993 26 1 0.000043957 0.000082888 -0.000042763 27 1 0.000049325 -0.000009319 0.000029592 28 1 0.000035725 0.000006032 -0.000015826 29 1 0.000148400 -0.000068931 0.000029652 30 1 -0.000040952 -0.000033256 0.000069600 31 1 0.000010345 0.000072962 0.000040656 32 1 -0.000032423 0.000065754 0.000037583 33 1 0.000052486 0.000000460 -0.000005145 34 1 -0.000005208 -0.000027455 -0.000018740 35 1 0.000038613 0.000042808 -0.000032539 36 1 -0.000007720 0.000029575 -0.000098932 37 1 -0.000048593 0.000010196 -0.000113997 38 1 0.000184899 0.000014581 -0.000100828 39 1 -0.000050593 -0.000073931 -0.000022863 40 1 0.000015605 0.000016268 0.000001874 41 1 -0.000044457 0.000038225 -0.000044254 42 1 -0.000025853 -0.000041944 0.000052036 ------------------------------------------------------------------- Cartesian Forces: Max 0.018651311 RMS 0.002485195 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000069( 1) 3 N 2 0.000125( 2) 1 -0.000093( 42) 4 C 3 0.000203( 3) 2 0.000279( 43) 1 0.002324( 82) 0 5 C 4 0.000017( 4) 3 0.000240( 44) 2 0.000933( 83) 0 6 C 1 -0.000131( 5) 2 -0.000370( 45) 3 0.002236( 84) 0 7 C 6 -0.000331( 6) 1 0.000683( 46) 2 0.001044( 85) 0 8 Si 7 -0.000181( 7) 6 -0.002340( 47) 1 0.000275( 86) 0 9 C 8 -0.000189( 8) 7 -0.001102( 48) 6 0.001203( 87) 0 10 C 8 -0.000023( 9) 7 0.000021( 49) 6 0.000247( 88) 0 11 C 8 0.000043( 10) 7 0.000062( 50) 6 -0.000177( 89) 0 12 Si 7 0.000316( 11) 6 0.000774( 51) 1 0.023753( 90) 0 13 C 12 -0.000064( 12) 7 0.000153( 52) 6 -0.000061( 91) 0 14 C 12 -0.000154( 13) 7 0.000102( 53) 6 0.000117( 92) 0 15 C 12 -0.000014( 14) 7 0.000778( 54) 6 -0.000788( 93) 0 16 C 3 -0.000004( 15) 2 0.000146( 55) 1 -0.000235( 94) 0 17 H 1 -0.000018( 16) 2 0.000087( 56) 3 -0.000083( 95) 0 18 H 2 -0.000022( 17) 1 -0.000026( 57) 6 0.000020( 96) 0 19 H 4 0.000005( 18) 3 -0.000003( 58) 2 -0.000022( 97) 0 20 H 5 0.000165( 19) 4 0.000096( 59) 3 -0.000261( 98) 0 21 H 7 -0.000027( 20) 6 0.000179( 60) 1 -0.000431( 99) 0 22 H 9 -0.000002( 21) 8 0.000074( 61) 7 0.000020( 100) 0 23 H 9 0.000135( 22) 8 -0.000590( 62) 7 -0.000254( 101) 0 24 H 9 0.000016( 23) 8 0.000001( 63) 7 -0.000098( 102) 0 25 H 10 0.000003( 24) 8 -0.000035( 64) 7 0.000016( 103) 0 26 H 10 0.000101( 25) 8 -0.000029( 65) 7 -0.000032( 104) 0 27 H 10 -0.000056( 26) 8 -0.000021( 66) 7 -0.000020( 105) 0 28 H 11 0.000010( 27) 8 -0.000072( 67) 7 0.000029( 106) 0 29 H 11 -0.000155( 28) 8 0.000113( 68) 7 0.000051( 107) 0 30 H 11 0.000059( 29) 8 0.000126( 69) 7 0.000038( 108) 0 31 H 13 0.000002( 30) 12 -0.000034( 70) 7 0.000161( 109) 0 32 H 13 -0.000082( 31) 12 0.000018( 71) 7 0.000013( 110) 0 33 H 13 0.000037( 32) 12 0.000013( 72) 7 0.000070( 111) 0 34 H 14 0.000004( 33) 12 -0.000065( 73) 7 0.000021( 112) 0 35 H 14 0.000052( 34) 12 -0.000026( 74) 7 0.000074( 113) 0 36 H 14 -0.000087( 35) 12 0.000052( 75) 7 -0.000093( 114) 0 37 H 15 -0.000090( 36) 12 0.000147( 76) 7 0.000089( 115) 0 38 H 15 0.000092( 37) 12 -0.000386( 77) 7 -0.000055( 116) 0 39 H 15 0.000026( 38) 12 0.000175( 78) 7 0.000050( 117) 0 40 H 16 0.000022( 39) 3 -0.000012( 79) 2 -0.000005( 118) 0 41 H 16 -0.000064( 40) 3 -0.000050( 80) 2 -0.000052( 119) 0 42 H 16 0.000036( 41) 3 0.000088( 81) 2 0.000086( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.023753392 RMS 0.002215815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 5 out of a maximum of 130 on scan point 21 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 2 3 4 5 Trust test= 9.41D-01 RLast= 1.97D-01 DXMaxT set to 5.66D-01 Eigenvalues --- 0.00031 0.00099 0.00309 0.00380 0.00684 Eigenvalues --- 0.00757 0.01716 0.03629 0.04054 0.04210 Eigenvalues --- 0.05768 0.06472 0.07848 0.07982 0.08119 Eigenvalues --- 0.08218 0.08315 0.08394 0.08635 0.08908 Eigenvalues --- 0.09206 0.09286 0.09548 0.09800 0.10065 Eigenvalues --- 0.10711 0.11784 0.13083 0.13747 0.16274 Eigenvalues --- 0.17314 0.17804 0.18323 0.18515 0.18757 Eigenvalues --- 0.18961 0.19585 0.19905 0.20057 0.20217 Eigenvalues --- 0.20680 0.21807 0.22043 0.22861 0.23280 Eigenvalues --- 0.23695 0.24517 0.27165 0.28438 0.29525 Eigenvalues --- 0.30020 0.30196 0.30381 0.30750 0.31209 Eigenvalues --- 0.31720 0.31768 0.32029 0.32518 0.32724 Eigenvalues --- 0.33157 0.33343 0.33400 0.33732 0.33928 Eigenvalues --- 0.34152 0.34241 0.34749 0.35121 0.35187 Eigenvalues --- 0.35686 0.36404 0.36588 0.37475 0.37623 Eigenvalues --- 0.38191 0.38397 0.38413 0.38430 0.38467 Eigenvalues --- 0.38500 0.38530 0.38566 0.38626 0.38640 Eigenvalues --- 0.38697 0.38872 0.39139 0.39290 0.39422 Eigenvalues --- 0.39564 0.39967 0.40219 0.40628 0.40829 Eigenvalues --- 0.41177 0.41256 0.41309 0.41390 0.41609 Eigenvalues --- 0.43419 0.44780 0.46870 0.47276 0.49136 Eigenvalues --- 0.51302 0.51789 0.54077 0.56294 0.58233 Eigenvalues --- 0.61628 0.68732 0.74469 0.79384 0.83962 Eigenvalues --- 1.16317 2.15766 3.50445 24.157781000.00000 RFO step: Lambda=-7.11793632D-05. Quartic linear search produced a step of -0.01935. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57972 -0.00007 0.00000 -0.00007 -0.00008 2.57964 r2 2.53595 0.00012 0.00000 0.00013 0.00013 2.53608 r3 2.54819 0.00020 0.00001 0.00024 0.00025 2.54844 r4 2.56992 0.00002 -0.00001 -0.00021 -0.00021 2.56971 r5 2.64761 -0.00013 -0.00001 0.00026 0.00025 2.64786 r6 2.84360 -0.00033 -0.00003 -0.00226 -0.00230 2.84130 r7 3.72310 -0.00018 0.00002 0.00251 0.00253 3.72563 r8 3.56798 -0.00019 0.00003 -0.00118 -0.00115 3.56683 r9 3.55095 -0.00002 0.00001 -0.00018 -0.00017 3.55078 r10 3.55805 0.00004 0.00003 -0.00041 -0.00038 3.55768 r11 3.65537 0.00032 0.00006 0.00083 0.00089 3.65627 r12 3.55471 -0.00006 0.00002 0.00047 0.00049 3.55520 r13 3.57496 -0.00015 -0.00006 -0.00183 -0.00189 3.57307 r14 3.56301 -0.00001 -0.00002 -0.00033 -0.00035 3.56266 r15 2.82469 0.00000 0.00000 -0.00010 -0.00010 2.82458 r16 2.01227 -0.00002 -0.00001 0.00003 0.00002 2.01229 r17 2.01976 -0.00002 0.00000 -0.00007 -0.00007 2.01969 r18 2.02097 0.00001 0.00000 0.00005 0.00005 2.02103 r19 2.01737 0.00017 0.00000 0.00008 0.00007 2.01745 r20 2.06239 -0.00003 0.00002 -0.00080 -0.00078 2.06161 r21 2.05712 0.00000 0.00000 0.00011 0.00011 2.05724 r22 2.05254 0.00013 0.00000 -0.00008 -0.00008 2.05246 r23 2.05682 0.00002 0.00000 -0.00003 -0.00003 2.05679 r24 2.05806 0.00000 0.00000 -0.00011 -0.00010 2.05795 r25 2.05305 0.00010 0.00000 0.00012 0.00013 2.05318 r26 2.04901 -0.00006 -0.00002 0.00034 0.00032 2.04933 r27 2.05664 0.00001 0.00000 0.00020 0.00020 2.05685 r28 2.05299 -0.00015 -0.00001 -0.00056 -0.00057 2.05241 r29 2.05480 0.00006 0.00000 0.00011 0.00011 2.05490 r30 2.05736 0.00000 -0.00001 -0.00012 -0.00013 2.05723 r31 2.04612 -0.00008 -0.00001 -0.00024 -0.00024 2.04588 r32 2.05721 0.00004 0.00001 0.00019 0.00019 2.05740 r33 2.05720 0.00000 0.00002 0.00029 0.00031 2.05751 r34 2.05683 0.00005 0.00001 0.00012 0.00013 2.05696 r35 2.05144 -0.00009 -0.00004 -0.00078 -0.00082 2.05062 r36 2.05560 -0.00009 0.00000 -0.00003 -0.00003 2.05557 r37 2.05160 0.00009 0.00000 0.00042 0.00042 2.05202 r38 2.05728 0.00003 0.00000 -0.00014 -0.00014 2.05714 r39 2.03919 0.00002 0.00000 0.00017 0.00016 2.03935 r40 2.03999 -0.00006 0.00000 -0.00024 -0.00024 2.03974 r41 2.03653 0.00004 0.00001 0.00008 0.00009 2.03662 a1 2.12282 -0.00009 0.00000 -0.00005 -0.00005 2.12277 a2 2.08428 0.00028 -0.00001 -0.00002 -0.00003 2.08425 a3 2.11761 0.00024 0.00001 0.00018 0.00018 2.11779 a4 2.10903 -0.00037 0.00001 -0.00001 0.00001 2.10903 a5 2.16586 0.00068 0.00001 0.00022 0.00023 2.16609 a6 1.84912 -0.00234 0.00008 -0.00456 -0.00449 1.84463 a7 1.90422 -0.00110 0.00000 0.00008 0.00008 1.90430 a8 1.96780 0.00002 0.00014 -0.00212 -0.00198 1.96582 a9 1.89962 0.00006 -0.00007 0.00290 0.00284 1.90246 a10 2.05293 0.00077 0.00010 0.00506 0.00516 2.05809 a11 1.88910 0.00015 -0.00022 0.00011 -0.00011 1.88899 a12 1.91662 0.00010 0.00025 0.00238 0.00263 1.91925 a13 1.96168 0.00078 0.00003 -0.00037 -0.00034 1.96135 a14 2.11244 0.00015 -0.00001 0.00082 0.00081 2.11326 a15 2.06167 0.00009 0.00001 0.00017 0.00018 2.06185 a16 2.12074 -0.00003 -0.00001 0.00001 0.00001 2.12075 a17 2.03541 0.00000 0.00000 -0.00025 -0.00025 2.03516 a18 2.07215 0.00010 0.00000 0.00017 0.00017 2.07232 a19 1.88112 0.00018 -0.00005 0.00375 0.00370 1.88481 a20 1.89731 0.00007 0.00002 -0.00116 -0.00114 1.89616 a21 1.98178 -0.00059 -0.00003 -0.00026 -0.00029 1.98149 a22 1.96203 0.00000 0.00002 0.00016 0.00018 1.96221 a23 1.88042 -0.00003 -0.00005 0.00124 0.00119 1.88161 a24 1.95819 -0.00003 -0.00005 -0.00022 -0.00027 1.95792 a25 1.99499 -0.00002 0.00011 -0.00152 -0.00141 1.99358 a26 1.90902 -0.00007 0.00000 -0.00223 -0.00223 1.90679 a27 1.96958 0.00011 0.00004 0.00138 0.00143 1.97101 a28 1.95807 0.00013 -0.00002 0.00112 0.00110 1.95917 a29 1.90052 -0.00003 0.00011 -0.00028 -0.00017 1.90035 a30 2.00114 0.00002 0.00002 -0.00080 -0.00078 2.00036 a31 1.93734 0.00001 -0.00010 0.00137 0.00127 1.93861 a32 1.90080 -0.00006 -0.00016 -0.00083 -0.00099 1.89981 a33 1.93598 -0.00003 -0.00006 -0.00487 -0.00493 1.93105 a34 2.01079 0.00005 0.00026 0.00578 0.00604 2.01683 a35 1.98243 0.00015 -0.00012 0.00138 0.00125 1.98368 a36 1.97462 -0.00039 0.00006 -0.00211 -0.00205 1.97257 a37 1.89517 0.00017 0.00003 0.00032 0.00035 1.89553 a38 1.90291 -0.00001 -0.00001 0.00042 0.00040 1.90332 a39 1.90436 -0.00005 0.00000 -0.00058 -0.00058 1.90379 a40 1.89912 0.00009 0.00002 0.00027 0.00029 1.89941 d1 0.00685 0.00232 0.00004 0.00066 0.00070 0.00756 d2 -0.01016 0.00093 -0.00003 -0.00108 -0.00112 -0.01127 d3 0.02174 0.00224 0.00001 0.00206 0.00207 0.02381 d4 3.18315 0.00104 -0.00003 0.00593 0.00589 3.18905 d6 4.98669 0.00120 0.00024 0.00947 0.00972 4.99641 d7 2.91342 0.00025 0.00028 0.00758 0.00786 2.92128 d8 0.78004 -0.00018 0.00014 0.00704 0.00718 0.78722 d10 2.82756 -0.00006 -0.00030 -0.00226 -0.00256 2.82501 d11 0.82046 0.00012 -0.00008 0.00017 0.00009 0.82055 d12 4.97691 -0.00079 -0.00012 -0.00385 -0.00397 4.97294 d13 3.15041 -0.00023 -0.00012 -0.00414 -0.00426 3.14615 d14 3.14608 -0.00008 -0.00002 -0.00093 -0.00095 3.14513 d15 3.15086 0.00002 0.00001 0.00143 0.00144 3.15230 d16 3.12146 -0.00002 -0.00003 -0.00185 -0.00188 3.11958 d17 3.11653 -0.00026 -0.00001 -0.00189 -0.00190 3.11463 d18 8.67233 -0.00043 -0.00033 0.01068 0.01035 8.68268 d19 3.39840 0.00002 0.00073 -0.03452 -0.03380 3.36460 d20 1.33084 -0.00025 0.00071 -0.03397 -0.03326 1.29758 d21 5.45809 -0.00010 0.00073 -0.03511 -0.03438 5.42371 d22 3.12455 0.00002 0.00035 -0.01542 -0.01507 3.10948 d23 1.07321 -0.00003 0.00044 -0.01670 -0.01626 1.05695 d24 5.19919 -0.00002 0.00040 -0.01534 -0.01493 5.18426 d25 3.06805 0.00003 0.00014 0.03376 0.03390 3.10196 d26 0.98769 0.00005 0.00011 0.03426 0.03437 1.02205 d27 5.13737 0.00004 0.00013 0.03245 0.03257 5.16994 d28 3.27246 0.00016 -0.00079 0.03530 0.03451 3.30698 d29 1.17720 0.00001 -0.00091 0.03548 0.03457 1.21177 d30 5.32121 0.00007 -0.00079 0.03560 0.03481 5.35603 d31 2.90714 0.00002 0.00171 0.08413 0.08585 2.99299 d32 0.85736 0.00007 0.00188 0.08744 0.08933 0.94669 d33 5.00132 -0.00009 0.00170 0.08824 0.08994 5.09126 d34 1.05432 0.00009 0.00000 -0.00711 -0.00711 1.04722 d35 -1.08684 -0.00006 -0.00001 -0.00721 -0.00722 -1.09406 d36 3.12588 0.00005 -0.00005 -0.00594 -0.00600 3.11989 d37 -2.21357 -0.00001 0.00016 0.04035 0.04052 -2.17305 d38 1.96053 -0.00005 0.00020 0.03962 0.03982 2.00035 d39 -0.13021 0.00009 0.00018 0.04126 0.04144 -0.08877 d5 10.61034 0.00027 -0.00031 0.01121 0.01090 10.62124 d9 6.54498 0.02375 0.00000 0.00000 0.00000 6.54498 Item Value Threshold Converged? Maximum Force 0.002340 0.002500 YES RMS Force 0.000458 0.001667 YES Maximum Displacement 0.089942 0.010000 NO RMS Displacement 0.018340 0.006667 NO Predicted change in Energy=-3.702778D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.365089( 1) 3 3 N 2 1.342036( 2) 1 121.626( 42) 4 4 C 3 1.348576( 3) 2 119.419( 43) 1 0.433( 82) 0 5 5 C 4 1.359829( 4) 3 121.340( 44) 2 -0.646( 83) 0 6 6 C 1 1.401188( 5) 2 120.839( 45) 3 1.364( 84) 0 7 7 C 6 1.503553( 6) 1 124.108( 46) 2 182.719( 85) 0 8 8 Si 7 1.971516( 7) 6 105.690( 47) 1 608.552( 86) 0 9 9 C 8 1.887483( 8) 7 109.108( 48) 6 286.273( 87) 0 10 10 C 8 1.878992( 9) 7 112.633( 49) 6 167.377( 88) 0 11 11 C 8 1.882641( 10) 7 109.003( 50) 6 45.104( 89) 0 12 12 Si 7 1.934812( 11) 6 117.920( 51) 1 375.000( 90) 0 13 13 C 12 1.881332( 12) 7 108.231( 52) 6 161.861( 91) 0 14 14 C 12 1.890787( 13) 7 109.965( 53) 6 47.014( 92) 0 15 15 C 12 1.885278( 14) 7 112.377( 54) 6 284.928( 93) 0 16 16 C 3 1.494706( 15) 2 121.081( 55) 1 180.261( 94) 0 17 17 H 1 1.064857( 16) 2 118.135( 56) 3 180.203( 95) 0 18 18 H 2 1.068776( 17) 1 121.510( 57) 6 180.614( 96) 0 19 19 H 4 1.069481( 18) 3 116.606( 58) 2 178.739( 97) 0 20 20 H 5 1.067587( 19) 4 118.735( 59) 3 178.455( 98) 0 21 21 H 7 1.090959( 20) 6 107.992( 60) 1 497.481( 99) 0 22 22 H 9 1.088643( 21) 8 108.642( 61) 7 192.778(100) 0 23 23 H 9 1.086115( 22) 8 113.531( 62) 7 74.346(101) 0 24 24 H 9 1.088408( 23) 8 112.427( 63) 7 310.756(102) 0 25 25 H 10 1.089022( 24) 8 107.808( 64) 7 178.160(103) 0 26 26 H 10 1.086496( 25) 8 112.180( 65) 7 60.559(104) 0 27 27 H 10 1.084457( 26) 8 114.224( 66) 7 297.036(105) 0 28 28 H 11 1.088437( 27) 8 109.251( 67) 7 177.729(106) 0 29 29 H 11 1.086090( 28) 8 112.931( 68) 7 58.559(107) 0 30 30 H 11 1.087409( 29) 8 112.252( 69) 7 296.216(108) 0 31 31 H 13 1.088639( 30) 12 108.882( 70) 7 189.476(109) 0 32 32 H 13 1.082633( 31) 12 114.612( 71) 7 69.429(110) 0 33 33 H 13 1.088731( 32) 12 111.074( 72) 7 306.878(111) 0 34 34 H 14 1.088790( 33) 12 108.851( 73) 7 171.486(112) 0 35 35 H 14 1.088498( 34) 12 110.641( 74) 7 54.241(113) 0 36 36 H 14 1.085141( 35) 12 115.556( 75) 7 291.708(114) 0 37 37 H 15 1.087762( 36) 12 113.656( 76) 7 60.001(115) 0 38 38 H 15 1.085880( 37) 12 113.020( 77) 7 -62.685(116) 0 39 39 H 15 1.088593( 38) 12 108.606( 78) 7 178.756(117) 0 40 40 H 16 1.079180( 39) 3 109.052( 79) 2 -124.507(118) 0 41 41 H 16 1.079385( 40) 3 109.079( 80) 2 114.611(119) 0 42 42 H 16 1.077732( 41) 3 108.828( 81) 2 -5.086(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.365089 3 7 0 1.142733 0.000000 2.068809 4 6 0 2.322712 0.008876 1.415949 5 6 0 2.379366 0.004747 0.057306 6 6 0 1.202739 -0.028645 -0.718281 7 6 0 1.290583 0.028336 -2.218184 8 14 0 1.928815 -1.749515 -2.782793 9 6 0 3.762969 -1.908430 -2.366598 10 6 0 1.753308 -2.026824 -4.632903 11 6 0 0.972805 -3.071074 -1.842653 12 14 0 -0.281827 0.587425 -3.197186 13 6 0 0.252825 1.099341 -4.926781 14 6 0 -1.012545 2.143841 -2.410615 15 6 0 -1.601193 -0.757564 -3.264640 16 6 0 1.128524 -0.005833 3.563436 17 1 0 -0.939023 0.003321 -0.502140 18 1 0 -0.911106 0.011938 1.923680 19 1 0 3.204559 0.029530 2.020687 20 1 0 3.335435 0.037364 -0.416626 21 1 0 2.106581 0.702453 -2.482581 22 1 0 4.160943 -2.784019 -2.876602 23 1 0 3.956497 -2.051184 -1.307440 24 1 0 4.342382 -1.053688 -2.710585 25 1 0 2.156527 -3.012233 -4.861708 26 1 0 2.325036 -1.306659 -5.211663 27 1 0 0.729492 -2.010692 -4.990100 28 1 0 1.293629 -4.054745 -2.180526 29 1 0 -0.099866 -3.011284 -2.002008 30 1 0 1.155730 -3.028089 -0.771603 31 1 0 -0.588648 1.572317 -5.430119 32 1 0 0.585087 0.283401 -5.556016 33 1 0 1.052293 1.837316 -4.887055 34 1 0 -1.799435 2.528608 -3.057316 35 1 0 -0.257688 2.923990 -2.330699 36 1 0 -1.450591 2.009738 -1.426917 37 1 0 -1.958849 -1.067637 -2.285271 38 1 0 -1.270863 -1.650639 -3.786594 39 1 0 -2.462587 -0.372201 -3.807346 40 1 0 1.701006 0.834739 3.924452 41 1 0 1.552194 -0.933623 3.916682 42 1 0 0.109003 0.080850 3.901915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365089 0.000000 3 N 2.363432 1.342036 0.000000 4 C 2.720291 2.323286 1.348576 0.000000 5 C 2.380061 2.715088 2.361234 1.359829 0.000000 6 C 1.401188 2.405791 2.787883 2.410536 1.409646 7 C 2.566466 3.808707 4.289635 3.777908 2.522669 8 Si 3.811176 4.897556 5.216969 4.569083 3.368471 9 C 4.837647 5.632719 5.493685 4.478622 3.383772 10 C 5.352186 6.569475 7.028069 6.407566 5.149494 11 C 3.711228 4.546147 4.975933 4.682609 3.879296 12 Si 3.262896 4.608562 5.486815 5.329104 4.244194 13 C 5.054269 6.392190 7.137140 6.760456 5.528240 14 C 3.381178 4.458390 5.413549 5.506778 4.708653 15 C 3.714242 4.957026 6.045553 6.155678 5.240352 16 C 3.737871 2.471099 1.494706 2.457235 3.722588 17 H 1.064857 2.090053 3.308096 3.783915 3.365218 18 H 2.128568 1.068776 2.058995 3.273436 3.782937 19 H 3.788568 3.271067 2.062599 1.069481 2.129888 20 H 3.361562 3.781670 3.314622 2.093979 1.067587 21 H 3.330815 4.442486 4.705060 3.965639 2.648062 22 H 5.773997 6.561718 6.427865 5.441079 4.422561 23 H 4.644419 5.196503 4.850122 3.785492 2.928606 24 H 5.226261 6.047946 5.847275 4.715548 3.554566 25 H 6.112312 7.245492 7.624526 6.968765 5.774818 26 H 5.854450 7.096959 7.490693 6.756913 5.429989 27 H 5.429193 6.705480 7.351316 6.903221 5.679822 28 H 4.782168 5.539478 5.875421 5.523283 4.760903 29 H 3.617435 4.518312 5.213773 5.164560 4.414047 30 H 3.331727 3.882072 4.151799 3.920508 3.373791 31 H 5.683739 6.999539 7.855176 7.601909 6.432591 32 H 5.593922 6.951571 7.650441 7.190480 5.899701 33 H 5.326008 6.600936 7.194996 6.684685 5.437476 34 H 4.356490 5.402730 6.428636 6.584166 5.790779 35 H 3.748104 4.719637 5.465032 5.403122 4.602022 36 H 2.859957 3.733438 4.794213 5.130609 4.570719 37 H 3.193650 4.278091 5.451392 5.761048 5.045571 38 H 4.321804 5.556936 6.544906 6.537141 5.553381 39 H 4.549588 5.740814 6.904062 7.094161 6.206620 40 H 4.357927 3.184423 2.109945 2.713145 4.012963 41 H 4.315247 3.129151 2.110437 2.781307 4.057035 42 H 3.904275 2.540454 2.106042 3.329522 4.465575 6 7 8 9 10 6 C 0.000000 7 C 1.503553 0.000000 8 Si 2.784024 1.971516 0.000000 9 C 3.578452 3.144166 1.887483 0.000000 10 C 4.429459 3.204475 1.878992 3.031319 0.000000 11 C 3.251685 3.138207 1.882641 3.067780 3.079795 12 Si 2.954394 1.934812 3.243447 4.824888 3.610727 13 C 4.459390 3.092004 3.939747 5.284159 3.480046 14 C 3.534285 3.133176 4.893704 6.263256 5.475669 15 C 3.857110 3.174126 3.698256 5.559245 3.838728 16 C 4.282421 5.783991 6.629895 6.762061 8.464912 17 H 2.152878 2.813641 4.061811 5.407377 5.332292 18 H 3.383777 4.690708 5.772240 6.628822 7.365082 19 H 3.393025 4.650950 5.278821 4.828642 7.113718 20 H 2.154935 2.725273 3.281808 2.787703 4.953886 21 H 2.112862 1.090959 2.476666 3.094153 3.492512 22 H 4.582729 4.072078 2.461990 1.088643 3.074841 23 H 3.467126 3.501565 2.525701 1.086115 3.989153 24 H 3.857116 3.275165 2.512905 1.088408 3.368323 25 H 5.194179 4.121060 2.442989 3.166166 1.089022 26 H 4.804514 3.437037 2.500505 3.244099 1.086496 27 H 4.732959 3.486542 2.525627 4.011883 1.084457 28 H 4.284379 4.083256 2.465821 3.277031 3.215264 29 H 3.498695 3.349532 2.513411 4.033697 3.365267 30 H 3.000286 3.384156 2.505453 3.255048 4.033518 31 H 5.289004 4.028886 4.937664 6.359036 4.367393 32 H 4.886977 3.421098 3.691764 5.007540 2.748457 33 H 4.569805 3.232966 4.249890 5.266031 3.935427 34 H 4.585158 4.062477 5.681333 7.148758 5.988023 35 H 3.667532 3.285517 5.179463 6.286434 5.818488 36 H 3.420136 3.473628 5.233619 6.589101 6.069361 37 H 3.678396 3.429937 3.978243 5.783835 4.495723 38 H 4.261938 3.440911 3.354897 5.236631 3.162809 39 H 4.805722 4.095382 4.714989 6.572161 4.603595 40 H 4.748544 6.208921 7.191480 7.166168 9.023281 41 H 4.735397 6.215334 6.759474 6.731818 8.621539 42 H 4.749154 6.233338 7.165701 7.523494 8.943665 11 12 13 14 15 11 C 0.000000 12 Si 4.097984 0.000000 13 C 5.236657 1.881332 0.000000 14 C 5.608880 1.890787 3.003870 0.000000 15 C 3.741635 1.885278 3.106154 3.081237 0.000000 16 C 6.216571 6.931598 8.606511 6.700340 7.391825 17 H 3.860566 2.834847 4.711603 2.868712 2.940888 18 H 5.219133 5.191382 7.033207 4.831295 5.290276 19 H 5.433220 6.300185 7.623945 6.472304 7.186756 20 H 4.156677 4.595505 5.565229 5.226678 5.754423 21 H 3.991799 2.495673 3.093225 3.436819 4.060893 22 H 3.363878 5.586377 5.878529 7.160023 6.120400 23 H 3.198289 5.338238 6.061569 6.595954 6.032578 24 H 4.022089 4.930855 5.125576 6.244150 5.976683 25 H 3.243355 4.655506 4.531375 6.529623 4.664185 26 H 4.036325 3.800185 3.188111 5.557991 4.416750 27 H 3.330170 3.314742 3.146986 5.191202 3.159056 28 H 1.088437 5.006535 5.932098 6.617692 4.519590 29 H 1.086090 3.796348 5.057264 5.251215 2.987887 30 H 1.087409 4.584971 5.925910 5.842657 4.355587 31 H 6.071995 2.459704 1.088639 3.102215 3.338098 32 H 5.019153 2.531413 1.082633 3.988385 3.333742 33 H 5.776417 2.489531 1.088731 3.238869 4.050509 34 H 6.365309 2.467973 3.122415 1.088790 3.298669 35 H 6.139470 2.492172 3.213971 1.088498 4.028784 36 H 5.644496 2.553985 3.997436 1.085141 3.325338 37 H 3.578305 2.526504 4.069996 3.350342 1.087762 38 H 3.290985 2.516848 3.344255 4.044519 1.085880 39 H 4.790183 2.459449 3.285123 3.222414 1.088593 40 H 7.003224 7.396655 8.972823 7.014996 8.069881 41 H 6.170440 7.502288 9.166686 7.488882 7.845140 42 H 6.609149 7.127875 8.888412 6.735120 7.415337 16 17 18 19 20 16 C 0.000000 17 H 4.561112 0.000000 18 H 2.617099 2.425996 0.000000 19 H 2.586744 4.851250 4.116846 0.000000 20 H 4.551177 4.275449 4.848792 2.440837 0.000000 21 H 6.165434 3.699545 5.385014 4.683781 2.494112 22 H 7.641202 6.278295 7.522351 5.728365 3.833164 23 H 5.992189 5.369881 6.195981 3.996401 2.353997 24 H 7.126726 5.821317 7.085980 4.985272 2.732506 25 H 9.004348 6.138553 8.037255 7.597240 5.518027 26 H 8.951322 5.877903 7.945089 7.407149 5.081308 27 H 8.794411 5.194417 7.388027 7.709708 5.648197 28 H 7.029513 4.926420 6.184115 6.163048 4.901599 29 H 6.443279 3.470105 5.020857 6.028918 4.858907 30 H 5.284632 3.694597 4.558303 4.619916 3.778111 31 H 9.291032 5.183579 7.524436 8.501949 6.549017 32 H 9.140207 5.286116 7.632702 8.020756 5.834234 33 H 8.649498 5.153286 7.319362 7.457697 5.332664 34 H 7.670116 3.694090 5.650936 7.554566 6.288595 35 H 6.726535 3.512571 5.196802 6.268941 4.990673 36 H 5.968080 2.267735 3.938115 6.121897 5.274181 37 H 6.698259 2.316581 4.469733 6.812183 5.722089 38 H 7.904769 3.692335 5.958256 7.521761 5.951808 39 H 8.207236 3.658777 5.949732 8.139036 6.729174 40 H 1.079180 5.220701 3.391639 2.556043 4.706603 41 H 1.079385 5.158490 3.306658 2.693097 4.785427 42 H 1.077732 4.527701 2.226833 3.622723 5.390876 21 22 23 24 25 21 H 0.000000 22 H 4.065851 0.000000 23 H 3.519327 1.743879 0.000000 24 H 2.852161 1.747721 1.764291 0.000000 25 H 4.411534 2.830266 4.098332 3.638844 0.000000 26 H 3.395901 3.317478 4.296387 3.223208 1.749242 27 H 3.942737 4.103628 4.896650 4.377786 1.748142 28 H 4.835603 3.212594 3.444910 4.310708 3.003358 29 H 4.346400 4.355578 4.225908 4.905898 3.642691 30 H 4.212897 3.677213 3.014259 4.220504 4.210796 31 H 4.087653 6.932296 7.126331 6.213439 5.373749 32 H 3.454932 5.419878 5.904837 4.899138 3.716543 33 H 2.860233 5.921348 6.030628 4.890767 4.973741 34 H 4.349956 7.986411 7.560907 7.118636 7.043180 35 H 3.247778 7.239038 6.599907 6.093183 6.890079 36 H 3.934068 7.521370 6.763281 6.677643 7.073138 37 H 4.438453 6.383376 6.075759 6.315584 5.230278 38 H 4.317941 5.622913 5.799304 5.746534 3.841460 39 H 4.877210 7.110155 7.090357 6.926392 5.423806 40 H 6.421219 8.087090 6.386587 7.386930 9.602254 41 H 6.628322 7.508545 5.858419 7.191678 9.041347 42 H 6.718519 8.400833 6.818077 7.933085 9.516334 26 27 28 29 30 26 H 0.000000 27 H 1.757985 0.000000 28 H 4.219428 3.519959 0.000000 29 H 4.368957 3.258483 1.750003 0.000000 30 H 4.903543 4.360331 1.748743 1.758039 0.000000 31 H 4.101924 3.843054 6.765105 5.744584 6.775571 32 H 2.382077 2.367272 5.542155 4.894393 5.846555 33 H 3.407319 3.862898 6.488446 5.758462 6.373367 34 H 6.030070 5.544039 7.326414 5.890043 6.695847 35 H 5.733133 5.691926 7.150656 5.946463 6.313143 36 H 6.291117 5.797662 6.699002 5.231237 5.709820 37 H 5.193513 3.928439 4.417284 2.704407 3.979343 38 H 3.883251 2.362093 3.864686 2.531271 4.108027 39 H 5.076086 3.777953 5.506072 3.975733 5.418643 40 H 9.404445 9.407951 7.832226 7.290950 6.105055 41 H 9.168595 9.009310 6.854503 6.486668 5.150144 42 H 9.481208 9.155735 7.450005 6.667925 5.709896 31 32 33 34 35 31 H 0.000000 32 H 1.747801 0.000000 33 H 1.748666 1.755119 0.000000 34 H 2.830317 4.119515 3.458061 0.000000 35 H 3.397494 4.252723 3.071135 1.749652 0.000000 36 H 4.118242 4.916674 4.273958 1.746173 1.753767 37 H 4.328612 4.358290 4.926968 3.681636 4.339251 38 H 3.681581 3.211840 4.332886 4.275201 4.906464 39 H 3.150585 3.574350 4.289769 3.068715 4.231660 40 H 9.658910 9.561826 8.892055 7.991705 6.879561 41 H 9.910885 9.599399 9.243040 8.476857 7.562183 42 H 9.476184 9.472072 9.012268 7.620010 6.860276 36 37 38 39 40 36 H 0.000000 37 H 3.235017 0.000000 38 H 4.358754 1.751339 0.000000 39 H 3.516278 1.747597 1.747868 0.000000 40 H 6.320627 7.454812 8.629561 8.864136 0.000000 41 H 6.799569 7.128085 8.235546 8.723203 1.774629 42 H 5.877873 6.623919 8.000953 8.139474 1.761627 41 42 41 H 0.000000 42 H 1.764136 0.000000 Interatomic angles: C1-C2-N3=121.6257 C2-N3-C4=119.4187 N3-C4-C5=121.3405 C2-C1-C6=120.8387 C1-C6-C7=124.1079 C6-C7-Si8=105.6897 C7-Si8-C9=109.1083 C7-Si8-C10=112.6332 C9-Si8-C10=107.1847 C7-Si8-C11=109.0028 C9-Si8-C11=108.9196 C10-Si8-C11=109.9175 C6-C7-Si12=117.9198 Si8-C7-Si12=112.2569 C7-Si12-C13=108.2312 C7-Si12-C14=109.9648 C13-Si12-C14=105.5628 C7-Si12-C15=112.3769 C13-Si12-C15=111.1071 C14-Si12-C15=109.371 C2-N3-C16=121.0807 C4-N3-C16=119.5004 C2-C1-H17=118.1354 C6-C1-H17=121.0155 C1-C2-H18=121.5099 N3-C2-H18=116.8604 N3-C4-H19=116.6063 C5-C4-H19=122.0502 C4-C5-H20=118.7349 C6-C7-H21=107.9918 Si8-C7-H21=104.2216 Si12-C7-H21=107.8594 Si8-C9-H22=108.6421 Si8-C9-H23=113.531 H22-C9-H23=106.6185 Si8-C9-H24=112.4266 H22-C9-H24=106.7953 H23-C9-H24=108.4553 Si8-C10-H25=107.8081 Si8-C10-H26=112.1803 H25-C10-H26=107.0386 Si8-C10-H27=114.2238 H25-C10-H27=107.0863 H26-C10-H27=108.148 Si8-C11-H28=109.2512 Si8-C11-H29=112.9305 H28-C11-H29=107.1768 Si8-C11-H30=112.2524 H28-C11-H30=106.9712 H29-C11-H30=107.9678 Si12-C13-H31=108.8819 Si12-C13-H32=114.6123 H31-C13-H32=107.2137 Si12-C13-H33=111.0743 H31-C13-H33=106.8562 H32-C13-H33=107.8605 Si12-C14-H34=108.8511 Si12-C14-H35=110.641 H34-C14-H35=106.9491 Si12-C14-H36=115.5559 H34-C14-H36=106.8798 H35-C14-H36=107.5755 Si12-C15-H37=113.6565 Si12-C15-H38=113.02 H37-C15-H38=107.3589 Si12-C15-H39=108.6056 H37-C15-H39=106.8337 H38-C15-H39=106.9913 N3-C16-H40=109.0521 N3-C16-H41=109.079 H40-C16-H41=110.5979 N3-C16-H42=108.828 H40-C16-H42=109.5187 H41-C16-H42=109.7345 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.439082 -1.002602 0.518807 2 6 0 -2.791431 -1.047689 0.699324 3 7 0 -3.618685 -0.232234 0.027204 4 6 0 -3.106924 0.649343 -0.855734 5 6 0 -1.767102 0.738599 -1.070316 6 6 0 -0.862290 -0.076706 -0.360600 7 6 0 0.609343 -0.001349 -0.659410 8 14 0 1.229250 1.691835 0.137910 9 6 0 0.620028 3.132058 -0.919065 10 6 0 3.102857 1.812258 0.213447 11 6 0 0.505763 1.855686 1.868244 12 14 0 1.716332 -1.502362 -0.144591 13 6 0 3.330552 -1.400121 -1.105450 14 6 0 0.903658 -3.120533 -0.688795 15 6 0 2.034159 -1.556017 1.712928 16 6 0 -5.097308 -0.288071 0.238629 17 1 0 -0.834968 -1.677458 1.078751 18 1 0 -3.241974 -1.742936 1.374546 19 1 0 -3.807966 1.262581 -1.381347 20 1 0 -1.408886 1.433822 -1.797013 21 1 0 0.727853 0.148949 -1.733447 22 1 0 1.145579 4.035000 -0.613066 23 1 0 -0.440580 3.335960 -0.804259 24 1 0 0.830785 2.988809 -1.977220 25 1 0 3.357465 2.784267 0.633381 26 1 0 3.557156 1.762422 -0.772252 27 1 0 3.572073 1.061692 0.839972 28 1 0 0.877671 2.769644 2.327657 29 1 0 0.781274 1.033110 2.521738 30 1 0 -0.579339 1.925406 1.855974 31 1 0 3.889552 -2.321960 -0.954232 32 1 0 3.977233 -0.581937 -0.814811 33 1 0 3.144874 -1.315320 -2.174873 34 1 0 1.605078 -3.937734 -0.528617 35 1 0 0.680084 -3.098413 -1.753856 36 1 0 -0.010938 -3.383547 -0.167386 37 1 0 1.127886 -1.640507 2.308543 38 1 0 2.580559 -0.690464 2.075421 39 1 0 2.640992 -2.431739 1.936311 40 1 0 -5.583124 -0.450080 -0.711301 41 1 0 -5.425965 0.640632 0.679727 42 1 0 -5.323051 -1.106326 0.902711 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5725602 0.3071546 0.2389876 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1429.8688667306 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.67111081 A.U. after 11 cycles Convg = 0.8479D-08 -V/T = 2.0050 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000477960 -0.010798370 -0.000259166 2 6 0.000042949 0.000040658 -0.000021802 3 7 -0.000035289 -0.000202724 0.000012826 4 6 0.000050405 0.000035321 -0.000021523 5 6 -0.000134483 -0.000019322 0.000143405 6 6 0.002676864 0.020709305 0.000551696 7 6 -0.004135006 -0.017424798 -0.001081194 8 14 -0.000016981 -0.000127536 -0.000095678 9 6 -0.000041923 0.000028660 -0.000036667 10 6 0.000066061 0.000048163 -0.000036898 11 6 -0.000045561 0.000081747 0.000175714 12 14 0.002138056 0.007198767 0.000656625 13 6 0.000063810 -0.000088100 0.000076980 14 6 -0.000017062 0.000041827 -0.000022100 15 6 -0.000198082 0.000029788 -0.000016172 16 6 -0.000054008 0.000093369 -0.000007678 17 1 -0.000090838 0.000039497 -0.000142407 18 1 -0.000005336 -0.000009935 -0.000012684 19 1 0.000003205 0.000017700 -0.000005843 20 1 0.000088352 0.000079645 -0.000138561 21 1 -0.000085663 0.000175222 0.000106313 22 1 0.000067310 0.000010123 0.000006344 23 1 -0.000163575 0.000074820 0.000119330 24 1 -0.000012328 0.000030941 0.000076540 25 1 -0.000000837 -0.000014400 0.000010909 26 1 0.000035555 -0.000012489 -0.000066677 27 1 0.000278685 -0.000006990 0.000018844 28 1 -0.000012563 0.000021866 -0.000052855 29 1 0.000093218 -0.000041277 0.000056372 30 1 0.000000345 -0.000076667 0.000019469 31 1 -0.000027357 0.000028762 0.000027898 32 1 -0.000025906 -0.000081234 -0.000085790 33 1 -0.000022442 -0.000024191 0.000026223 34 1 0.000066252 0.000090517 -0.000037894 35 1 0.000019664 -0.000003547 0.000045506 36 1 -0.000023903 -0.000109391 0.000037523 37 1 -0.000021676 0.000033852 -0.000089087 38 1 -0.000056630 0.000182856 0.000102194 39 1 -0.000040764 -0.000018456 -0.000048318 40 1 0.000048425 -0.000021377 -0.000010732 41 1 0.000013640 0.000020973 0.000028246 42 1 -0.000006622 -0.000033579 -0.000009231 ------------------------------------------------------------------- Cartesian Forces: Max 0.020709305 RMS 0.002720579 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000044( 1) 3 N 2 -0.000027( 2) 1 -0.000341( 42) 4 C 3 0.000018( 3) 2 -0.000345( 43) 1 0.000510( 82) 0 5 C 4 -0.000007( 4) 3 -0.000287( 44) 2 0.000122( 83) 0 6 C 1 0.000030( 5) 2 -0.000181( 45) 3 0.000297( 84) 0 7 C 6 -0.000395( 6) 1 0.000132( 46) 2 -0.000014( 85) 0 8 Si 7 0.000009( 7) 6 -0.001757( 47) 1 -0.001899( 86) 0 9 C 8 -0.000122( 8) 7 -0.001045( 48) 6 0.000849( 87) 0 10 C 8 0.000035( 9) 7 0.000614( 49) 6 0.001282( 88) 0 11 C 8 0.000091( 10) 7 -0.000025( 50) 6 -0.000599( 89) 0 12 Si 7 0.000257( 11) 6 -0.001393( 51) 1 0.026201( 90) 0 13 C 12 -0.000090( 12) 7 -0.000036( 52) 6 0.000468( 91) 0 14 C 12 0.000008( 13) 7 -0.000327( 53) 6 -0.000197( 92) 0 15 C 12 0.000061( 14) 7 0.001250( 54) 6 0.000523( 93) 0 16 C 3 0.000000( 15) 2 0.000014( 55) 1 -0.000179( 94) 0 17 H 1 0.000147( 16) 2 0.000166( 56) 3 0.000070( 95) 0 18 H 2 -0.000002( 17) 1 -0.000027( 57) 6 0.000017( 96) 0 19 H 4 0.000000( 18) 3 0.000013( 58) 2 -0.000032( 97) 0 20 H 5 0.000143( 19) 4 0.000168( 59) 3 -0.000136( 98) 0 21 H 7 0.000018( 20) 6 -0.000239( 60) 1 -0.000370( 99) 0 22 H 9 0.000013( 21) 8 0.000134( 61) 7 0.000031( 100) 0 23 H 9 0.000077( 22) 8 -0.000380( 62) 7 -0.000149( 101) 0 24 H 9 -0.000006( 23) 8 0.000011( 63) 7 0.000158( 102) 0 25 H 10 0.000010( 24) 8 -0.000025( 64) 7 0.000016( 103) 0 26 H 10 0.000046( 25) 8 0.000104( 65) 7 0.000066( 104) 0 27 H 10 -0.000269( 26) 8 0.000151( 66) 7 0.000018( 105) 0 28 H 11 -0.000007( 27) 8 -0.000072( 67) 7 -0.000090( 106) 0 29 H 11 -0.000103( 28) 8 0.000111( 68) 7 -0.000021( 107) 0 30 H 11 0.000016( 29) 8 0.000127( 69) 7 -0.000089( 108) 0 31 H 13 0.000021( 30) 12 -0.000070( 70) 7 0.000054( 109) 0 32 H 13 0.000103( 31) 12 0.000015( 71) 7 0.000117( 110) 0 33 H 13 -0.000032( 32) 12 -0.000056( 72) 7 0.000004( 111) 0 34 H 14 0.000007( 33) 12 0.000067( 73) 7 -0.000221( 112) 0 35 H 14 0.000014( 34) 12 0.000007( 74) 7 -0.000091( 113) 0 36 H 14 0.000057( 35) 12 -0.000204( 75) 7 -0.000051( 114) 0 37 H 15 -0.000083( 36) 12 0.000061( 76) 7 0.000080( 115) 0 38 H 15 -0.000217( 37) 12 -0.000022( 77) 7 -0.000001( 116) 0 39 H 15 0.000050( 38) 12 0.000060( 78) 7 0.000062( 117) 0 40 H 16 0.000005( 39) 3 -0.000028( 79) 2 -0.000100( 118) 0 41 H 16 -0.000003( 40) 3 0.000063( 80) 2 0.000041( 119) 0 42 H 16 0.000001( 41) 3 -0.000020( 81) 2 0.000066( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.026201146 RMS 0.002421265 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 6 out of a maximum of 130 on scan point 21 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 3 4 5 6 Trust test= 2.91D-01 RLast= 2.01D-01 DXMaxT set to 5.66D-01 Eigenvalues --- 0.00037 0.00199 0.00266 0.00384 0.00684 Eigenvalues --- 0.00742 0.01727 0.03629 0.04038 0.04210 Eigenvalues --- 0.05773 0.06508 0.07850 0.07980 0.08120 Eigenvalues --- 0.08217 0.08315 0.08394 0.08647 0.08908 Eigenvalues --- 0.09214 0.09292 0.09559 0.09803 0.10074 Eigenvalues --- 0.10712 0.11783 0.13082 0.13746 0.16283 Eigenvalues --- 0.17332 0.17804 0.18323 0.18516 0.18757 Eigenvalues --- 0.18961 0.19585 0.19909 0.20057 0.20225 Eigenvalues --- 0.20680 0.21807 0.22045 0.22861 0.23280 Eigenvalues --- 0.23696 0.24517 0.27166 0.28438 0.29525 Eigenvalues --- 0.30020 0.30196 0.30381 0.30750 0.31210 Eigenvalues --- 0.31720 0.31768 0.32029 0.32518 0.32725 Eigenvalues --- 0.33157 0.33342 0.33400 0.33732 0.33928 Eigenvalues --- 0.34152 0.34241 0.34748 0.35121 0.35187 Eigenvalues --- 0.35686 0.36403 0.36588 0.37475 0.37623 Eigenvalues --- 0.38191 0.38397 0.38413 0.38430 0.38467 Eigenvalues --- 0.38500 0.38530 0.38566 0.38626 0.38640 Eigenvalues --- 0.38697 0.38872 0.39138 0.39290 0.39424 Eigenvalues --- 0.39563 0.39966 0.40220 0.40628 0.40829 Eigenvalues --- 0.41177 0.41256 0.41309 0.41391 0.41609 Eigenvalues --- 0.43421 0.44781 0.46884 0.47276 0.49136 Eigenvalues --- 0.51288 0.51789 0.54074 0.56294 0.58231 Eigenvalues --- 0.61628 0.68740 0.74473 0.79372 0.83962 Eigenvalues --- 1.16319 2.15758 3.50446 24.157781000.00000 RFO step: Lambda=-3.85645404D-05. Quartic linear search produced a step of -0.40941. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57964 -0.00004 0.00003 0.00001 0.00004 2.57969 r2 2.53608 -0.00003 -0.00005 -0.00010 -0.00015 2.53593 r3 2.54844 0.00002 -0.00010 0.00012 0.00002 2.54846 r4 2.56971 -0.00001 0.00009 -0.00015 -0.00006 2.56964 r5 2.64786 0.00003 -0.00010 0.00015 0.00004 2.64791 r6 2.84130 -0.00039 0.00094 -0.00009 0.00085 2.84215 r7 3.72563 0.00001 -0.00104 -0.00014 -0.00117 3.72445 r8 3.56683 -0.00012 0.00047 -0.00017 0.00030 3.56713 r9 3.55078 0.00004 0.00007 -0.00047 -0.00040 3.55038 r10 3.55768 0.00009 0.00016 0.00020 0.00036 3.55803 r11 3.65627 0.00026 -0.00037 0.00064 0.00027 3.65654 r12 3.55520 -0.00009 -0.00020 -0.00003 -0.00023 3.55497 r13 3.57307 0.00001 0.00077 -0.00005 0.00072 3.57379 r14 3.56266 0.00006 0.00014 -0.00026 -0.00011 3.56254 r15 2.82458 0.00000 0.00004 -0.00005 0.00000 2.82458 r16 2.01229 0.00015 -0.00001 0.00013 0.00012 2.01241 r17 2.01969 0.00000 0.00003 -0.00005 -0.00002 2.01967 r18 2.02103 0.00000 -0.00002 0.00005 0.00002 2.02105 r19 2.01745 0.00014 -0.00003 0.00007 0.00004 2.01749 r20 2.06161 0.00002 0.00032 0.00037 0.00069 2.06230 r21 2.05724 0.00001 -0.00005 0.00002 -0.00002 2.05721 r22 2.05246 0.00008 0.00003 0.00004 0.00007 2.05253 r23 2.05679 -0.00001 0.00001 -0.00008 -0.00007 2.05672 r24 2.05795 0.00001 0.00004 -0.00001 0.00003 2.05799 r25 2.05318 0.00005 -0.00005 0.00010 0.00004 2.05323 r26 2.04933 -0.00027 -0.00013 -0.00020 -0.00033 2.04900 r27 2.05685 -0.00001 -0.00008 0.00006 -0.00003 2.05682 r28 2.05241 -0.00010 0.00023 -0.00034 -0.00011 2.05230 r29 2.05490 0.00002 -0.00004 0.00011 0.00006 2.05497 r30 2.05723 0.00002 0.00005 0.00002 0.00007 2.05730 r31 2.04588 0.00010 0.00010 0.00023 0.00033 2.04621 r32 2.05740 -0.00003 -0.00008 0.00001 -0.00007 2.05733 r33 2.05751 0.00001 -0.00013 -0.00011 -0.00024 2.05727 r34 2.05696 0.00001 -0.00005 0.00016 0.00010 2.05707 r35 2.05062 0.00006 0.00034 -0.00006 0.00028 2.05090 r36 2.05557 -0.00008 0.00001 -0.00031 -0.00030 2.05528 r37 2.05202 -0.00022 -0.00017 0.00010 -0.00008 2.05194 r38 2.05714 0.00005 0.00006 0.00008 0.00014 2.05728 r39 2.03935 0.00001 -0.00007 0.00017 0.00010 2.03945 r40 2.03974 0.00000 0.00010 -0.00019 -0.00009 2.03965 r41 2.03662 0.00000 -0.00004 0.00003 -0.00001 2.03661 a1 2.12277 -0.00034 0.00002 0.00001 0.00003 2.12280 a2 2.08425 -0.00034 0.00001 -0.00011 -0.00009 2.08415 a3 2.11779 -0.00029 -0.00008 0.00003 -0.00005 2.11774 a4 2.10903 -0.00018 0.00000 0.00023 0.00023 2.10926 a5 2.16609 0.00013 -0.00009 -0.00013 -0.00022 2.16587 a6 1.84463 -0.00176 0.00184 0.00102 0.00286 1.84749 a7 1.90430 -0.00104 -0.00003 -0.00116 -0.00119 1.90311 a8 1.96582 0.00061 0.00081 0.00089 0.00170 1.96752 a9 1.90246 -0.00002 -0.00116 -0.00046 -0.00162 1.90084 a10 2.05809 -0.00139 -0.00211 -0.00096 -0.00307 2.05502 a11 1.88899 -0.00004 0.00004 -0.00171 -0.00166 1.88733 a12 1.91925 -0.00033 -0.00108 -0.00240 -0.00348 1.91577 a13 1.96135 0.00125 0.00014 0.00389 0.00403 1.96538 a14 2.11326 0.00001 -0.00033 0.00080 0.00046 2.11372 a15 2.06185 0.00017 -0.00007 0.00010 0.00003 2.06188 a16 2.12075 -0.00003 0.00000 -0.00015 -0.00015 2.12060 a17 2.03516 0.00001 0.00010 -0.00009 0.00002 2.03518 a18 2.07232 0.00017 -0.00007 -0.00004 -0.00011 2.07220 a19 1.88481 -0.00024 -0.00151 -0.00148 -0.00299 1.88182 a20 1.89616 0.00013 0.00047 0.00093 0.00140 1.89756 a21 1.98149 -0.00038 0.00012 -0.00132 -0.00120 1.98029 a22 1.96221 0.00001 -0.00007 0.00012 0.00004 1.96226 a23 1.88161 -0.00003 -0.00049 0.00022 -0.00026 1.88134 a24 1.95792 0.00010 0.00011 -0.00005 0.00006 1.95797 a25 1.99358 0.00015 0.00058 -0.00022 0.00035 1.99394 a26 1.90679 -0.00007 0.00091 -0.00084 0.00007 1.90686 a27 1.97101 0.00011 -0.00058 0.00143 0.00085 1.97185 a28 1.95917 0.00013 -0.00045 -0.00006 -0.00051 1.95866 a29 1.90035 -0.00007 0.00007 -0.00078 -0.00071 1.89964 a30 2.00036 0.00001 0.00032 -0.00106 -0.00074 1.99962 a31 1.93861 -0.00006 -0.00052 0.00193 0.00141 1.94002 a32 1.89981 0.00007 0.00041 0.00110 0.00151 1.90132 a33 1.93105 0.00001 0.00202 -0.00030 0.00172 1.93277 a34 2.01683 -0.00020 -0.00247 -0.00085 -0.00332 2.01351 a35 1.98368 0.00006 -0.00051 0.00086 0.00035 1.98402 a36 1.97257 -0.00002 0.00084 -0.00259 -0.00175 1.97082 a37 1.89553 0.00006 -0.00014 0.00152 0.00138 1.89690 a38 1.90332 -0.00003 -0.00017 0.00034 0.00018 1.90350 a39 1.90379 0.00006 0.00024 -0.00050 -0.00026 1.90352 a40 1.89941 -0.00002 -0.00012 0.00020 0.00008 1.89949 d1 0.00756 0.00051 -0.00029 0.00112 0.00084 0.00839 d2 -0.01127 0.00012 0.00046 -0.00133 -0.00087 -0.01214 d3 0.02381 0.00030 -0.00085 0.00076 -0.00009 0.02373 d4 3.18905 -0.00001 -0.00241 0.00076 -0.00165 3.18739 d6 4.99641 0.00085 -0.00398 0.00492 0.00094 4.99735 d7 2.92128 0.00128 -0.00322 0.00602 0.00280 2.92409 d8 0.78722 -0.00060 -0.00294 0.00124 -0.00170 0.78553 d10 2.82501 0.00047 0.00105 0.00243 0.00348 2.82849 d11 0.82055 -0.00020 -0.00004 0.00277 0.00274 0.82329 d12 4.97294 0.00052 0.00163 0.00106 0.00269 4.97563 d13 3.14615 -0.00018 0.00174 -0.00391 -0.00217 3.14398 d14 3.14513 0.00007 0.00039 -0.00055 -0.00016 3.14497 d15 3.15230 0.00002 -0.00059 0.00110 0.00051 3.15281 d16 3.11958 -0.00003 0.00077 -0.00179 -0.00102 3.11856 d17 3.11463 -0.00014 0.00078 -0.00143 -0.00065 3.11398 d18 8.68268 -0.00037 -0.00424 -0.00599 -0.01023 8.67245 d19 3.36460 0.00003 0.01384 -0.01531 -0.00147 3.36314 d20 1.29758 -0.00015 0.01362 -0.01552 -0.00191 1.29567 d21 5.42371 0.00016 0.01407 -0.01445 -0.00037 5.42334 d22 3.10948 0.00002 0.00617 -0.01133 -0.00516 3.10432 d23 1.05695 0.00007 0.00666 -0.01161 -0.00495 1.05200 d24 5.18426 0.00002 0.00611 -0.01131 -0.00520 5.17906 d25 3.10196 -0.00009 -0.01388 -0.00013 -0.01401 3.08794 d26 1.02205 -0.00002 -0.01407 -0.00018 -0.01425 1.00781 d27 5.16994 -0.00009 -0.01333 -0.00098 -0.01431 5.15563 d28 3.30698 0.00005 -0.01413 0.02515 0.01102 3.31800 d29 1.21177 0.00012 -0.01415 0.02660 0.01245 1.22422 d30 5.35603 0.00000 -0.01425 0.02553 0.01128 5.36731 d31 2.99299 -0.00022 -0.03515 -0.00868 -0.04383 2.94916 d32 0.94669 -0.00009 -0.03657 -0.00889 -0.04546 0.90123 d33 5.09126 -0.00005 -0.03682 -0.00783 -0.04466 5.04660 d34 1.04722 0.00008 0.00291 0.00666 0.00957 1.05679 d35 -1.09406 0.00000 0.00296 0.00708 0.01003 -1.08403 d36 3.11989 0.00006 0.00245 0.00842 0.01087 3.13076 d37 -2.17305 -0.00010 -0.01659 0.03914 0.02255 -2.15050 d38 2.00035 0.00004 -0.01630 0.03890 0.02260 2.02294 d39 -0.08877 0.00007 -0.01696 0.04028 0.02331 -0.06546 d5 10.62124 -0.00190 -0.00446 -0.00648 -0.01094 10.61029 d9 6.54498 0.02620 0.00000 0.00000 0.00000 6.54498 Item Value Threshold Converged? Maximum Force 0.001899 0.002500 YES RMS Force 0.000378 0.001667 YES Maximum Displacement 0.045458 0.010000 NO RMS Displacement 0.008812 0.006667 NO Predicted change in Energy=-3.624652D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.365111( 1) 3 3 N 2 1.341958( 2) 1 121.627( 42) 4 4 C 3 1.348585( 3) 2 119.413( 43) 1 0.481( 82) 0 5 5 C 4 1.359796( 4) 3 121.338( 44) 2 -0.696( 83) 0 6 6 C 1 1.401212( 5) 2 120.852( 45) 3 1.359( 84) 0 7 7 C 6 1.504002( 6) 1 124.095( 46) 2 182.624( 85) 0 8 8 Si 7 1.970895( 7) 6 105.854( 47) 1 607.925( 86) 0 9 9 C 8 1.887643( 8) 7 109.040( 48) 6 286.327( 87) 0 10 10 C 8 1.878781( 9) 7 112.730( 49) 6 167.538( 88) 0 11 11 C 8 1.882831( 10) 7 108.910( 50) 6 45.007( 89) 0 12 12 Si 7 1.934957( 11) 6 117.744( 51) 1 375.000( 90) 0 13 13 C 12 1.881208( 12) 7 108.136( 52) 6 162.060( 91) 0 14 14 C 12 1.891170( 13) 7 109.766( 53) 6 47.171( 92) 0 15 15 C 12 1.885217( 14) 7 112.608( 54) 6 285.082( 93) 0 16 16 C 3 1.494703( 15) 2 121.107( 55) 1 180.137( 94) 0 17 17 H 1 1.064919( 16) 2 118.137( 56) 3 180.193( 95) 0 18 18 H 2 1.068766( 17) 1 121.501( 57) 6 180.643( 96) 0 19 19 H 4 1.069494( 18) 3 116.607( 58) 2 178.680( 97) 0 20 20 H 5 1.067611( 19) 4 118.729( 59) 3 178.418( 98) 0 21 21 H 7 1.091321( 20) 6 107.821( 60) 1 496.895( 99) 0 22 22 H 9 1.088630( 21) 8 108.722( 61) 7 192.693(100) 0 23 23 H 9 1.086153( 22) 8 113.462( 62) 7 74.237(101) 0 24 24 H 9 1.088371( 23) 8 112.429( 63) 7 310.735(102) 0 25 25 H 10 1.089039( 24) 8 107.793( 64) 7 177.865(103) 0 26 26 H 10 1.086520( 25) 8 112.184( 65) 7 60.275(104) 0 27 27 H 10 1.084281( 26) 8 114.244( 66) 7 296.738(105) 0 28 28 H 11 1.088424( 27) 8 109.255( 67) 7 176.926(106) 0 29 29 H 11 1.086032( 28) 8 112.979( 68) 7 57.743(107) 0 30 30 H 11 1.087441( 29) 8 112.223( 69) 7 295.396(108) 0 31 31 H 13 1.088677( 30) 12 108.841( 70) 7 190.107(109) 0 32 32 H 13 1.082806( 31) 12 114.570( 71) 7 70.143(110) 0 33 33 H 13 1.088693( 32) 12 111.155( 72) 7 307.524(111) 0 34 34 H 14 1.088662( 33) 12 108.937( 73) 7 168.974(112) 0 35 35 H 14 1.088553( 34) 12 110.740( 74) 7 51.637(113) 0 36 36 H 14 1.085289( 35) 12 115.366( 75) 7 289.149(114) 0 37 37 H 15 1.087606( 36) 12 113.676( 76) 7 60.549(115) 0 38 38 H 15 1.085840( 37) 12 112.919( 77) 7 -62.110(116) 0 39 39 H 15 1.088665( 38) 12 108.685( 78) 7 179.379(117) 0 40 40 H 16 1.079233( 39) 3 109.062( 79) 2 -123.214(118) 0 41 41 H 16 1.079336( 40) 3 109.064( 80) 2 115.906(119) 0 42 42 H 16 1.077728( 41) 3 108.833( 81) 2 -3.750(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.365111 3 7 0 1.142646 0.000000 2.068823 4 6 0 2.322586 0.009858 1.415888 5 6 0 2.379099 0.005709 0.057273 6 6 0 1.202599 -0.028539 -0.718566 7 6 0 1.289691 0.026435 -2.219037 8 14 0 1.948527 -1.742667 -2.785287 9 6 0 3.784609 -1.878295 -2.368624 10 6 0 1.780237 -2.021862 -4.635569 11 6 0 1.009849 -3.074171 -1.841343 12 14 0 -0.286775 0.583366 -3.193019 13 6 0 0.243518 1.088514 -4.925808 14 6 0 -1.009133 2.142364 -2.402926 15 6 0 -1.611192 -0.756809 -3.255423 16 6 0 1.129078 -0.003053 3.563462 17 1 0 -0.939064 0.003170 -0.502197 18 1 0 -0.911189 0.011398 1.923559 19 1 0 3.204468 0.031445 2.020565 20 1 0 3.335140 0.039735 -0.416667 21 1 0 2.098948 0.709840 -2.481797 22 1 0 4.194978 -2.748897 -2.877312 23 1 0 3.978461 -2.017378 -1.308999 24 1 0 4.353168 -1.016157 -2.712149 25 1 0 2.200119 -3.000390 -4.864019 26 1 0 2.340923 -1.292164 -5.213235 27 1 0 0.757084 -2.022612 -4.994488 28 1 0 1.330661 -4.054395 -2.189059 29 1 0 -0.065033 -3.018722 -1.986326 30 1 0 1.206410 -3.036574 -0.772475 31 1 0 -0.595933 1.570709 -5.423834 32 1 0 0.561441 0.267816 -5.556561 33 1 0 1.051679 1.817229 -4.892599 34 1 0 -1.768380 2.554801 -3.065214 35 1 0 -0.242154 2.905844 -2.285494 36 1 0 -1.479225 1.998210 -1.435411 37 1 0 -1.974228 -1.058044 -2.275449 38 1 0 -1.280493 -1.654551 -3.768985 39 1 0 -2.469079 -0.373995 -3.805582 40 1 0 1.683546 0.850316 3.922726 41 1 0 1.572704 -0.920848 3.918164 42 1 0 0.108032 0.061703 3.902239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365111 0.000000 3 N 2.363402 1.341958 0.000000 4 C 2.720155 2.323162 1.348585 0.000000 5 C 2.379795 2.714882 2.361182 1.359796 0.000000 6 C 1.401212 2.405985 2.788180 2.410755 1.409699 7 C 2.566735 3.809214 4.290462 3.778866 2.523654 8 Si 3.819878 4.905043 5.220030 4.567399 3.364871 9 C 4.843721 5.638442 5.495353 4.474948 3.377855 10 C 5.361499 6.577639 7.031595 6.406416 5.147082 11 C 3.723019 4.555400 4.975697 4.673764 3.868495 12 Si 3.258516 4.604248 5.483662 5.327260 4.243227 13 C 5.050520 6.389039 7.135697 6.760410 5.528497 14 C 3.373741 4.450413 5.405221 5.498298 4.700850 15 C 3.710321 4.951569 6.041853 6.154960 5.241929 16 C 3.738059 2.471351 1.494703 2.456970 3.722363 17 H 1.064919 2.090141 3.308122 3.783841 3.364999 18 H 2.128491 1.068766 2.058997 3.273383 3.782730 19 H 3.788442 3.270967 2.062627 1.069494 2.129885 20 H 3.361302 3.781464 3.314555 2.093900 1.067611 21 H 3.326976 4.439387 4.703885 3.966351 2.649748 22 H 5.782145 6.569051 6.429419 5.435821 4.415548 23 H 4.648812 5.200849 4.849882 3.778442 2.918483 24 H 5.228613 6.050346 5.847882 4.713455 3.551177 25 H 6.123851 7.255682 7.627903 6.965187 5.769557 26 H 5.858961 7.101003 7.492258 6.755803 5.428093 27 H 5.441419 6.716296 7.357308 6.904683 5.680256 28 H 4.795911 5.553459 5.882434 5.522474 4.757066 29 H 3.614195 4.510991 5.197635 5.142770 4.392865 30 H 3.357518 3.904546 4.159065 3.913506 3.364397 31 H 5.678049 6.993714 7.850458 7.598408 6.429819 32 H 5.591271 6.949567 7.652190 7.196056 5.906582 33 H 5.324085 6.600552 7.195276 6.684221 5.435521 34 H 4.364597 5.411280 6.431128 6.579742 5.783543 35 H 3.704869 4.672204 5.414950 5.353957 4.557446 36 H 2.870776 3.744846 4.811102 5.151428 4.591822 37 H 3.192914 4.274425 5.450418 5.764460 5.052190 38 H 4.310736 5.544018 6.533693 6.529575 5.548813 39 H 4.551778 5.742150 6.906017 7.097263 6.210528 40 H 4.352602 3.177855 2.110110 2.720106 4.017322 41 H 4.321269 3.136788 2.110207 2.773071 4.051575 42 H 3.904221 2.540177 2.106097 3.329997 4.465942 6 7 8 9 10 6 C 0.000000 7 C 1.504002 0.000000 8 Si 2.786751 1.970895 0.000000 9 C 3.579255 3.142449 1.887643 0.000000 10 C 4.432823 3.205587 1.878781 3.029382 0.000000 11 C 3.251716 3.136037 1.882831 3.067154 3.083594 12 Si 2.952216 1.934957 3.251653 4.828619 3.625011 13 C 4.457413 3.090162 3.937572 5.280196 3.481406 14 C 3.527272 3.129786 4.897695 6.256743 5.486900 15 C 3.857907 3.178473 3.723513 5.582008 3.873882 16 C 4.282734 5.784804 6.633578 6.764467 8.468985 17 H 2.152798 2.813437 4.074141 5.416322 5.346038 18 H 3.383861 4.690970 5.781691 6.636587 7.375642 19 H 3.393216 4.651948 5.274569 4.821686 7.109756 20 H 2.154887 2.726276 3.272616 2.773265 4.946418 21 H 2.111310 1.091321 2.475787 3.090745 3.493209 22 H 4.584198 4.071423 2.463231 1.088630 3.074251 23 H 3.465473 3.497832 2.524980 1.086153 3.987264 24 H 3.856922 3.273385 2.513059 1.088371 3.366150 25 H 5.197281 4.121466 2.442600 3.161756 1.089039 26 H 4.805682 3.436425 2.500372 3.243391 1.086520 27 H 4.739021 3.490758 2.525564 4.010224 1.084281 28 H 4.287921 4.081146 2.466036 3.284740 3.212277 29 H 3.486446 3.341020 2.514176 4.033170 3.378941 30 H 3.008521 3.388437 2.505263 3.245983 4.035148 31 H 5.285060 4.026299 4.941120 6.357600 4.378826 32 H 4.889285 3.424570 3.694050 5.015729 2.752511 33 H 4.566420 3.226690 4.232961 5.243687 3.916055 34 H 4.583352 4.057147 5.688759 7.139555 6.000379 35 H 3.626731 3.262202 5.163093 6.253776 5.821959 36 H 3.437114 3.488389 5.250315 6.603493 6.084907 37 H 3.684562 3.439832 4.014555 5.817705 4.538185 38 H 4.256139 3.440043 3.376684 5.259879 3.202180 39 H 4.809389 4.099490 4.735980 6.590628 4.632605 40 H 4.748187 6.209280 7.196611 7.172229 9.027911 41 H 4.736291 6.216323 6.764088 6.732974 8.626799 42 H 4.749532 6.234387 7.167020 7.523598 8.946043 11 12 13 14 15 11 C 0.000000 12 Si 4.109238 0.000000 13 C 5.237284 1.881208 0.000000 14 C 5.621735 1.891170 3.007436 0.000000 15 C 3.773546 1.885217 3.104087 3.081304 0.000000 16 C 6.217548 6.928099 8.604850 6.691229 7.387450 17 H 3.880928 2.828892 4.705827 2.862487 2.934208 18 H 5.233127 5.186175 7.029037 4.823804 5.282234 19 H 5.419921 6.298798 7.624744 6.463566 7.186653 20 H 4.139214 4.595861 5.566905 5.219099 5.758405 21 H 3.989369 2.492691 3.091797 3.423232 4.063828 22 H 3.365127 5.593725 5.876742 7.157671 6.150040 23 H 3.195757 5.339067 6.056210 6.586063 6.051597 24 H 4.021382 4.931407 5.120464 6.231063 5.994665 25 H 3.249424 4.671208 4.533348 6.542492 4.706095 26 H 4.039426 3.808370 3.185805 5.560279 4.442843 27 H 3.333465 3.335573 3.153977 5.213707 3.199271 28 H 1.088424 5.013269 5.926314 6.627232 4.545955 29 H 1.086032 3.805301 5.060153 5.263240 3.019515 30 H 1.087441 4.603542 5.932427 5.864163 4.393318 31 H 6.081751 2.459057 1.088677 3.102162 3.339176 32 H 5.017250 2.530884 1.082806 3.990745 3.326474 33 H 5.765216 2.490472 1.088693 3.248251 4.049309 34 H 6.395447 2.469422 3.107980 1.088662 3.320790 35 H 6.125795 2.493892 3.241886 1.088553 4.028654 36 H 5.664744 2.552040 3.997282 1.085289 3.304541 37 H 3.627387 2.526591 4.068232 3.345187 1.087606 38 H 3.313124 2.515449 3.344436 4.044295 1.085840 39 H 4.822046 2.460533 3.279027 3.229698 1.088665 40 H 7.005709 7.388319 8.968109 6.995268 8.060023 41 H 6.174587 7.502616 9.166249 7.483671 7.850125 42 H 6.605733 7.125355 8.888594 6.732927 7.406606 16 17 18 19 20 16 C 0.000000 17 H 4.561450 0.000000 18 H 2.617667 2.425930 0.000000 19 H 2.586303 4.851184 4.116850 0.000000 20 H 4.550820 4.275216 4.848585 2.440746 0.000000 21 H 6.163929 3.694281 5.381069 4.685473 2.498395 22 H 7.643492 6.290741 7.532631 5.718445 3.817141 23 H 5.993110 5.377323 6.202745 3.985316 2.332773 24 H 7.127722 5.825001 7.089366 4.981522 2.724064 25 H 9.008529 6.156406 8.051231 7.589351 5.505413 26 H 8.953255 5.884733 7.950430 7.404425 5.076366 27 H 8.800881 5.211659 7.401331 7.708425 5.644121 28 H 7.038857 4.945805 6.202435 6.158424 4.890932 29 H 6.428088 3.478276 5.018447 6.004027 4.835201 30 H 5.292313 3.730436 4.587261 4.605003 3.757894 31 H 9.285681 5.176624 7.517647 8.498909 6.547438 32 H 9.141684 5.279029 7.628013 8.028344 5.844993 33 H 8.650109 5.150680 7.319419 7.457571 5.329883 34 H 7.673149 3.710477 5.664938 7.547297 6.275849 35 H 6.674747 3.477262 5.151850 6.219608 4.950165 36 H 5.983061 2.267784 3.943699 6.144014 5.296374 37 H 6.695999 2.311312 4.461550 6.816276 5.731456 38 H 7.892924 3.679200 5.942796 7.515075 5.950858 39 H 8.208967 3.659994 5.949673 8.142328 6.733861 40 H 1.079233 5.213030 3.381287 2.569430 4.713293 41 H 1.079336 5.167434 3.319226 2.677760 4.776993 42 H 1.077728 4.527570 2.226323 3.623469 5.391443 21 22 23 24 25 21 H 0.000000 22 H 4.063575 0.000000 23 H 3.513651 1.744020 0.000000 24 H 2.848444 1.747768 1.763995 0.000000 25 H 4.410332 2.826608 4.094750 3.633641 0.000000 26 H 3.395192 3.319055 4.295407 3.221916 1.749232 27 H 3.947216 4.102321 4.894908 4.376511 1.747977 28 H 4.834656 3.222162 3.454677 4.317414 3.003714 29 H 4.339411 4.360545 4.220344 4.904853 3.662290 30 H 4.213553 3.666692 3.001814 4.212660 4.210641 31 H 4.081551 6.935171 7.122592 6.207955 5.387601 32 H 3.466048 5.429689 5.911000 4.910851 3.721028 33 H 2.852201 5.898408 6.009364 4.866443 4.952694 34 H 4.324405 7.982866 7.550847 7.095755 7.060087 35 H 3.215856 7.212107 6.557839 6.056493 6.891813 36 H 3.944381 7.537286 6.776966 6.688294 7.090763 37 H 4.445083 6.424977 6.106460 6.342587 5.281910 38 H 4.320627 5.654507 5.817196 5.767373 3.889093 39 H 4.877907 7.135229 7.106645 6.939094 5.460737 40 H 6.419518 8.093340 6.392281 7.391358 9.607376 41 H 6.625374 7.509766 5.857754 7.190349 9.046817 42 H 6.718611 8.400292 6.816143 7.933037 9.518431 26 27 28 29 30 26 H 0.000000 27 H 1.757826 0.000000 28 H 4.218553 3.511063 0.000000 29 H 4.379791 3.273706 1.749766 0.000000 30 H 4.904124 4.365250 1.748745 1.757931 0.000000 31 H 4.106765 3.863541 6.768850 5.758576 6.790482 32 H 2.391227 2.366487 5.532927 4.892891 5.849996 33 H 3.381314 3.852473 6.470157 5.751513 6.368577 34 H 6.024907 5.572501 7.352086 5.927019 6.735689 35 H 5.732994 5.711987 7.136384 5.934759 6.300786 36 H 6.300162 5.816796 6.715465 5.241475 5.744664 37 H 5.225507 3.972861 4.461824 2.751886 4.036084 38 H 3.915589 2.406044 3.882466 2.552681 4.132039 39 H 5.095158 3.813077 5.531412 4.010451 5.458781 40 H 9.406814 9.414284 7.844402 7.276255 6.113958 41 H 9.171177 9.017455 6.868470 6.476594 5.158737 42 H 9.482121 9.160643 7.452583 6.647869 5.714779 31 32 33 34 35 31 H 0.000000 32 H 1.747759 0.000000 33 H 1.748602 1.755522 0.000000 34 H 2.811789 4.106723 3.440361 0.000000 35 H 3.428837 4.278415 3.107424 1.749445 0.000000 36 H 4.107369 4.913497 4.288401 1.746328 1.754077 37 H 4.326936 4.353530 4.926742 3.703883 4.325805 38 H 3.689099 3.206812 4.330680 4.295575 4.906740 39 H 3.147902 3.558356 4.287051 3.101123 4.245845 40 H 9.647444 9.563227 8.890677 7.978243 6.817295 41 H 9.908772 9.602395 9.241108 8.485903 7.511502 42 H 9.473558 9.471903 9.017844 7.634255 6.819077 36 37 38 39 40 36 H 0.000000 37 H 3.208018 0.000000 38 H 4.339092 1.751496 0.000000 39 H 3.496409 1.747601 1.747541 0.000000 40 H 6.326959 7.445705 8.615236 8.858328 0.000000 41 H 6.818792 7.138655 8.232333 8.734490 1.774634 42 H 5.895756 6.614640 7.982556 8.138909 1.761980 41 42 41 H 0.000000 42 H 1.763781 0.000000 Interatomic angles: C1-C2-N3=121.6274 C2-N3-C4=119.4133 N3-C4-C5=121.3378 C2-C1-C6=120.8517 C1-C6-C7=124.0951 C6-C7-Si8=105.8535 C7-Si8-C9=109.04 C7-Si8-C10=112.7303 C9-Si8-C10=107.0876 C7-Si8-C11=108.91 C9-Si8-C11=108.872 C10-Si8-C11=110.1202 C6-C7-Si12=117.744 Si8-C7-Si12=112.7113 C7-Si12-C13=108.1359 C7-Si12-C14=109.7656 C13-Si12-C14=105.7316 C7-Si12-C15=112.6078 C13-Si12-C15=111.0041 C14-Si12-C15=109.3606 C2-N3-C16=121.1072 C4-N3-C16=119.4786 C2-C1-H17=118.1371 C6-C1-H17=121.0008 C1-C2-H18=121.5012 N3-C2-H18=116.8678 N3-C4-H19=116.6072 C5-C4-H19=122.0519 C4-C5-H20=118.7285 C6-C7-H21=107.8206 Si8-C7-H21=104.1844 Si12-C7-H21=107.6208 Si8-C9-H22=108.7222 Si8-C9-H23=113.4621 H22-C9-H23=106.6292 Si8-C9-H24=112.4291 H22-C9-H24=106.803 H23-C9-H24=108.4285 Si8-C10-H25=107.793 Si8-C10-H26=112.1836 H25-C10-H26=107.0348 Si8-C10-H27=114.2441 H25-C10-H27=107.083 H26-C10-H27=108.1447 Si8-C11-H28=109.255 Si8-C11-H29=112.979 H28-C11-H29=107.1609 Si8-C11-H30=112.2232 H28-C11-H30=106.97 H29-C11-H30=107.96 Si12-C13-H31=108.8411 Si12-C13-H32=114.5698 H31-C13-H32=107.1948 Si12-C13-H33=111.155 H31-C13-H33=106.8503 H32-C13-H33=107.8868 Si12-C14-H34=108.9374 Si12-C14-H35=110.7397 H34-C14-H35=106.936 Si12-C14-H36=115.3657 H34-C14-H36=106.8921 H35-C14-H36=107.5885 Si12-C15-H37=113.6762 Si12-C15-H38=112.9195 H37-C15-H38=107.387 Si12-C15-H39=108.6846 H37-C15-H39=106.84 H38-C15-H39=106.9601 N3-C16-H40=109.0623 N3-C16-H41=109.0639 H40-C16-H41=110.5982 N3-C16-H42=108.8327 H40-C16-H42=109.5475 H41-C16-H42=109.7058 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.439755 -1.006812 0.514747 2 6 0 -2.792362 -1.050391 0.693863 3 7 0 -3.617274 -0.227667 0.027909 4 6 0 -3.102879 0.659326 -0.848061 5 6 0 -1.762707 0.747287 -1.060772 6 6 0 -0.859948 -0.075154 -0.356593 7 6 0 0.612879 0.000212 -0.651753 8 14 0 1.234562 1.694812 0.139617 9 6 0 0.626896 3.130789 -0.924296 10 6 0 3.107879 1.817076 0.214142 11 6 0 0.505142 1.865403 1.867013 12 14 0 1.711795 -1.509142 -0.143528 13 6 0 3.331149 -1.401143 -1.094828 14 6 0 0.891355 -3.116642 -0.708638 15 6 0 2.023254 -1.585921 1.714197 16 6 0 -5.096475 -0.283364 0.235272 17 1 0 -0.837495 -1.687515 1.069705 18 1 0 -3.244771 -1.749866 1.363430 19 1 0 -3.802170 1.277820 -1.369859 20 1 0 -1.402489 1.446707 -1.782470 21 1 0 0.730982 0.147802 -1.726579 22 1 0 1.151133 4.035791 -0.622201 23 1 0 -0.434126 3.333843 -0.811478 24 1 0 0.838352 2.982773 -1.981618 25 1 0 3.361570 2.792716 0.626178 26 1 0 3.562258 1.759737 -0.771138 27 1 0 3.577863 1.072234 0.846591 28 1 0 0.888203 2.772711 2.330395 29 1 0 0.764666 1.037692 2.520472 30 1 0 -0.578746 1.951400 1.849127 31 1 0 3.881805 -2.330301 -0.958215 32 1 0 3.982873 -0.594170 -0.784153 33 1 0 3.152678 -1.294270 -2.163463 34 1 0 1.601102 -3.934338 -0.595428 35 1 0 0.631396 -3.066288 -1.764495 36 1 0 -0.003847 -3.398343 -0.163561 37 1 0 1.115665 -1.683242 2.305549 38 1 0 2.563279 -0.721450 2.088511 39 1 0 2.635166 -2.460246 1.929395 40 1 0 -5.579132 -0.458344 -0.714027 41 1 0 -5.427855 0.650398 0.663338 42 1 0 -5.323001 -1.092953 0.909624 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5709364 0.3074858 0.2387576 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1429.4067868481 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.67113923 A.U. after 11 cycles Convg = 0.6662D-08 -V/T = 2.0050 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000424336 -0.010773209 -0.000446794 2 6 0.000023237 -0.000004785 0.000062206 3 7 -0.000013412 -0.000088584 -0.000031087 4 6 0.000017176 0.000050407 -0.000008540 5 6 -0.000056200 0.000168106 -0.000026072 6 6 0.002502982 0.020112336 0.000895750 7 6 -0.003948118 -0.016686821 -0.000906823 8 14 0.000007544 0.000012914 0.000232921 9 6 -0.000023464 0.000005100 0.000111271 10 6 -0.000023679 0.000000599 0.000031257 11 6 0.000000104 -0.000028107 -0.000093372 12 14 0.002176501 0.007155975 0.000376177 13 6 -0.000088389 0.000008650 -0.000035229 14 6 0.000163965 0.000046333 0.000015004 15 6 0.000078177 -0.000051075 -0.000036794 16 6 -0.000075768 0.000053705 0.000010491 17 1 -0.000024190 0.000008051 -0.000043563 18 1 -0.000001742 0.000003563 0.000005709 19 1 -0.000001628 -0.000002199 -0.000007302 20 1 0.000023145 0.000067422 -0.000060615 21 1 -0.000126818 0.000058816 -0.000033020 22 1 0.000012257 0.000022963 0.000002328 23 1 -0.000079539 -0.000048392 0.000032091 24 1 -0.000004806 0.000056504 0.000014507 25 1 -0.000027928 -0.000009147 0.000011770 26 1 0.000014339 0.000016326 -0.000014209 27 1 -0.000052500 0.000024557 -0.000003817 28 1 -0.000024464 -0.000016568 -0.000003529 29 1 -0.000081644 0.000038388 -0.000025696 30 1 0.000013352 0.000010871 -0.000014223 31 1 0.000010411 0.000017154 -0.000006874 32 1 -0.000008405 -0.000029760 0.000000535 33 1 0.000009693 -0.000043413 0.000011101 34 1 -0.000005401 -0.000025199 -0.000023699 35 1 -0.000006513 0.000014134 0.000008237 36 1 -0.000069504 -0.000032592 -0.000013781 37 1 -0.000038330 -0.000067395 -0.000013578 38 1 0.000057407 -0.000080451 0.000022517 39 1 0.000050380 0.000074617 0.000007292 40 1 0.000033731 -0.000022952 -0.000025038 41 1 0.000015775 0.000006233 0.000041216 42 1 -0.000003399 -0.000023074 -0.000018724 ------------------------------------------------------------------- Cartesian Forces: Max 0.020112336 RMS 0.002641620 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000058( 1) 3 N 2 -0.000117( 2) 1 -0.000538( 42) 4 C 3 0.000036( 3) 2 -0.000444( 43) 1 0.001268( 82) 0 5 C 4 0.000085( 4) 3 -0.000176( 44) 2 0.000510( 83) 0 6 C 1 -0.000078( 5) 2 -0.000392( 45) 3 0.001211( 84) 0 7 C 6 -0.000119( 6) 1 0.000155( 46) 2 0.000562( 85) 0 8 Si 7 -0.000248( 7) 6 -0.000707( 47) 1 0.001101( 86) 0 9 C 8 -0.000060( 8) 7 -0.000439( 48) 6 0.000727( 87) 0 10 C 8 -0.000021( 9) 7 -0.000240( 49) 6 -0.000238( 88) 0 11 C 8 -0.000026( 10) 7 -0.000054( 50) 6 0.000558( 89) 0 12 Si 7 -0.000044( 11) 6 0.000501( 51) 1 0.023535( 90) 0 13 C 12 -0.000006( 12) 7 0.000174( 52) 6 0.000291( 91) 0 14 C 12 -0.000035( 13) 7 -0.000043( 53) 6 0.000081( 92) 0 15 C 12 -0.000015( 14) 7 -0.000361( 54) 6 -0.000488( 93) 0 16 C 3 0.000008( 15) 2 -0.000097( 55) 1 -0.000109( 94) 0 17 H 1 0.000042( 16) 2 0.000054( 56) 3 0.000014( 95) 0 18 H 2 0.000005( 17) 1 0.000008( 57) 6 -0.000006( 96) 0 19 H 4 -0.000006( 18) 3 0.000010( 58) 2 0.000004( 97) 0 20 H 5 0.000050( 19) 4 0.000086( 59) 3 -0.000118( 98) 0 21 H 7 -0.000049( 20) 6 0.000093( 60) 1 -0.000250( 99) 0 22 H 9 -0.000015( 21) 8 0.000034( 61) 7 0.000027( 100) 0 23 H 9 0.000023( 22) 8 -0.000170( 62) 7 0.000090( 101) 0 24 H 9 0.000038( 23) 8 -0.000044( 63) 7 0.000075( 102) 0 25 H 10 -0.000005( 24) 8 -0.000013( 64) 7 0.000060( 103) 0 26 H 10 0.000026( 25) 8 0.000001( 65) 7 0.000003( 104) 0 27 H 10 0.000051( 26) 8 -0.000036( 66) 7 0.000041( 105) 0 28 H 11 0.000009( 27) 8 0.000042( 67) 7 -0.000038( 106) 0 29 H 11 0.000086( 28) 8 -0.000074( 68) 7 -0.000018( 107) 0 30 H 11 -0.000011( 29) 8 -0.000038( 69) 7 -0.000010( 108) 0 31 H 13 0.000003( 30) 12 0.000028( 70) 7 0.000031( 109) 0 32 H 13 0.000020( 31) 12 -0.000043( 71) 7 0.000021( 110) 0 33 H 13 -0.000022( 32) 12 -0.000025( 72) 7 0.000074( 111) 0 34 H 14 0.000009( 33) 12 -0.000068( 73) 7 0.000014( 112) 0 35 H 14 0.000006( 34) 12 0.000034( 74) 7 -0.000002( 113) 0 36 H 14 0.000022( 35) 12 -0.000035( 75) 7 -0.000135( 114) 0 37 H 15 0.000019( 36) 12 0.000152( 76) 7 -0.000037( 115) 0 38 H 15 0.000073( 37) 12 -0.000028( 77) 7 0.000130( 116) 0 39 H 15 -0.000017( 38) 12 -0.000181( 78) 7 -0.000024( 117) 0 40 H 16 -0.000009( 39) 3 -0.000048( 79) 2 -0.000078( 118) 0 41 H 16 0.000015( 40) 3 0.000078( 80) 2 0.000033( 119) 0 42 H 16 -0.000004( 41) 3 -0.000037( 81) 2 0.000045( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.023535251 RMS 0.002164699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 7 out of a maximum of 130 on scan point 21 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 3 4 5 6 7 Trust test= 7.84D-01 RLast= 9.65D-02 DXMaxT set to 5.66D-01 Eigenvalues --- 0.00029 0.00198 0.00317 0.00385 0.00685 Eigenvalues --- 0.00735 0.01733 0.03628 0.04011 0.04209 Eigenvalues --- 0.05777 0.06563 0.07851 0.07981 0.08122 Eigenvalues --- 0.08216 0.08314 0.08393 0.08668 0.08908 Eigenvalues --- 0.09216 0.09302 0.09574 0.09817 0.10089 Eigenvalues --- 0.10714 0.11782 0.13081 0.13747 0.16294 Eigenvalues --- 0.17353 0.17804 0.18323 0.18517 0.18757 Eigenvalues --- 0.18962 0.19585 0.19910 0.20059 0.20236 Eigenvalues --- 0.20681 0.21807 0.22048 0.22862 0.23280 Eigenvalues --- 0.23697 0.24517 0.27167 0.28438 0.29526 Eigenvalues --- 0.30021 0.30197 0.30382 0.30749 0.31210 Eigenvalues --- 0.31720 0.31769 0.32029 0.32518 0.32727 Eigenvalues --- 0.33157 0.33342 0.33401 0.33732 0.33928 Eigenvalues --- 0.34151 0.34240 0.34748 0.35120 0.35186 Eigenvalues --- 0.35687 0.36403 0.36588 0.37477 0.37623 Eigenvalues --- 0.38191 0.38397 0.38413 0.38430 0.38467 Eigenvalues --- 0.38500 0.38530 0.38568 0.38626 0.38640 Eigenvalues --- 0.38697 0.38872 0.39138 0.39290 0.39427 Eigenvalues --- 0.39563 0.39966 0.40220 0.40628 0.40829 Eigenvalues --- 0.41177 0.41256 0.41309 0.41396 0.41609 Eigenvalues --- 0.43429 0.44788 0.46907 0.47276 0.49136 Eigenvalues --- 0.51281 0.51789 0.54072 0.56294 0.58232 Eigenvalues --- 0.61628 0.68751 0.74474 0.79357 0.83962 Eigenvalues --- 1.16343 2.15748 3.50446 24.157781000.00000 RFO step: Lambda=-2.23258100D-05. Quartic linear search produced a step of -0.11207. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57969 -0.00006 0.00000 0.00039 0.00038 2.58007 r2 2.53593 -0.00012 0.00002 -0.00043 -0.00041 2.53552 r3 2.54846 0.00004 0.00000 0.00038 0.00038 2.54883 r4 2.56964 0.00008 0.00001 -0.00022 -0.00021 2.56943 r5 2.64791 -0.00008 0.00000 -0.00053 -0.00053 2.64737 r6 2.84215 -0.00012 -0.00010 -0.00010 -0.00020 2.84195 r7 3.72445 -0.00025 0.00013 0.00005 0.00018 3.72463 r8 3.56713 -0.00006 -0.00003 0.00001 -0.00002 3.56711 r9 3.55038 -0.00002 0.00004 -0.00016 -0.00011 3.55027 r10 3.55803 -0.00003 -0.00004 -0.00012 -0.00016 3.55787 r11 3.65654 -0.00004 -0.00003 -0.00065 -0.00068 3.65585 r12 3.55497 -0.00001 0.00003 0.00009 0.00012 3.55509 r13 3.57379 -0.00004 -0.00008 -0.00023 -0.00031 3.57348 r14 3.56254 -0.00001 0.00001 0.00000 0.00001 3.56255 r15 2.82458 0.00001 0.00000 0.00010 0.00010 2.82468 r16 2.01241 0.00004 -0.00001 0.00016 0.00014 2.01255 r17 2.01967 0.00000 0.00000 -0.00006 -0.00006 2.01962 r18 2.02105 -0.00001 0.00000 0.00007 0.00007 2.02112 r19 2.01749 0.00005 0.00000 0.00010 0.00009 2.01758 r20 2.06230 -0.00005 -0.00008 -0.00050 -0.00058 2.06172 r21 2.05721 -0.00001 0.00000 -0.00003 -0.00003 2.05718 r22 2.05253 0.00002 -0.00001 -0.00008 -0.00009 2.05244 r23 2.05672 0.00004 0.00001 0.00005 0.00006 2.05678 r24 2.05799 -0.00001 0.00000 -0.00003 -0.00004 2.05795 r25 2.05323 0.00003 0.00000 0.00008 0.00008 2.05330 r26 2.04900 0.00005 0.00004 0.00017 0.00021 2.04920 r27 2.05682 0.00001 0.00000 0.00000 0.00000 2.05683 r28 2.05230 0.00009 0.00001 -0.00002 -0.00001 2.05229 r29 2.05497 -0.00001 -0.00001 0.00017 0.00016 2.05513 r30 2.05730 0.00000 -0.00001 0.00001 0.00000 2.05731 r31 2.04621 0.00002 -0.00004 0.00002 -0.00001 2.04619 r32 2.05733 -0.00002 0.00001 -0.00006 -0.00006 2.05728 r33 2.05727 0.00001 0.00003 0.00002 0.00005 2.05732 r34 2.05707 0.00001 -0.00001 -0.00004 -0.00006 2.05701 r35 2.05090 0.00002 -0.00003 0.00018 0.00015 2.05104 r36 2.05528 0.00002 0.00003 0.00006 0.00009 2.05537 r37 2.05194 0.00007 0.00001 -0.00006 -0.00006 2.05188 r38 2.05728 -0.00002 -0.00002 -0.00004 -0.00005 2.05723 r39 2.03945 -0.00001 -0.00001 0.00026 0.00025 2.03970 r40 2.03965 0.00001 0.00001 -0.00028 -0.00027 2.03938 r41 2.03661 0.00000 0.00000 0.00000 0.00000 2.03661 a1 2.12280 -0.00054 0.00000 -0.00004 -0.00004 2.12276 a2 2.08415 -0.00044 0.00001 0.00011 0.00012 2.08427 a3 2.11774 -0.00018 0.00001 -0.00016 -0.00016 2.11759 a4 2.10926 -0.00039 -0.00003 -0.00007 -0.00009 2.10917 a5 2.16587 0.00016 0.00003 0.00043 0.00045 2.16632 a6 1.84749 -0.00071 -0.00032 -0.00342 -0.00374 1.84375 a7 1.90311 -0.00044 0.00013 0.00125 0.00138 1.90449 a8 1.96752 -0.00024 -0.00019 -0.00134 -0.00153 1.96599 a9 1.90084 -0.00005 0.00018 -0.00001 0.00017 1.90100 a10 2.05502 0.00050 0.00034 0.00052 0.00086 2.05588 a11 1.88733 0.00017 0.00019 0.00078 0.00097 1.88830 a12 1.91577 -0.00004 0.00039 -0.00112 -0.00073 1.91504 a13 1.96538 -0.00036 -0.00045 -0.00035 -0.00080 1.96457 a14 2.11372 -0.00010 -0.00005 0.00111 0.00106 2.11478 a15 2.06188 0.00005 0.00000 0.00001 0.00000 2.06188 a16 2.12060 0.00001 0.00002 -0.00018 -0.00016 2.12043 a17 2.03518 0.00001 0.00000 -0.00018 -0.00019 2.03499 a18 2.07220 0.00009 0.00001 0.00038 0.00040 2.07260 a19 1.88182 0.00009 0.00033 0.00129 0.00162 1.88345 a20 1.89756 0.00003 -0.00016 -0.00008 -0.00024 1.89732 a21 1.98029 -0.00017 0.00013 -0.00147 -0.00134 1.97895 a22 1.96226 -0.00004 0.00000 0.00103 0.00103 1.96329 a23 1.88134 -0.00001 0.00003 0.00073 0.00076 1.88210 a24 1.95797 0.00000 -0.00001 0.00045 0.00045 1.95842 a25 1.99394 -0.00004 -0.00004 -0.00118 -0.00122 1.99271 a26 1.90686 0.00004 -0.00001 0.00028 0.00027 1.90713 a27 1.97185 -0.00007 -0.00009 0.00080 0.00070 1.97256 a28 1.95866 -0.00004 0.00006 -0.00125 -0.00119 1.95747 a29 1.89964 0.00003 0.00008 0.00017 0.00025 1.89988 a30 1.99962 -0.00004 0.00008 0.00006 0.00014 1.99976 a31 1.94002 -0.00003 -0.00016 -0.00020 -0.00035 1.93967 a32 1.90132 -0.00007 -0.00017 0.00017 0.00000 1.90131 a33 1.93277 0.00003 -0.00019 0.00037 0.00018 1.93295 a34 2.01351 -0.00004 0.00037 -0.00095 -0.00057 2.01294 a35 1.98402 0.00015 -0.00004 0.00171 0.00167 1.98570 a36 1.97082 -0.00003 0.00020 0.00027 0.00047 1.97129 a37 1.89690 -0.00018 -0.00015 -0.00194 -0.00209 1.89481 a38 1.90350 -0.00005 -0.00002 0.00032 0.00030 1.90380 a39 1.90352 0.00008 0.00003 -0.00058 -0.00055 1.90298 a40 1.89949 -0.00004 -0.00001 0.00016 0.00015 1.89964 d1 0.00839 0.00127 -0.00009 0.00097 0.00088 0.00927 d2 -0.01214 0.00051 0.00010 -0.00113 -0.00103 -0.01318 d3 0.02373 0.00121 0.00001 0.00089 0.00090 0.02463 d4 3.18739 0.00056 0.00019 0.00100 0.00119 3.18858 d6 4.99735 0.00073 -0.00011 0.00969 0.00958 5.00693 d7 2.92409 -0.00024 -0.00031 0.00727 0.00696 2.93104 d8 0.78553 0.00056 0.00019 0.00898 0.00917 0.79470 d10 2.82849 0.00029 -0.00039 0.00158 0.00119 2.82968 d11 0.82329 0.00008 -0.00031 0.00152 0.00121 0.82450 d12 4.97563 -0.00049 -0.00030 -0.00013 -0.00043 4.97519 d13 3.14398 -0.00011 0.00024 -0.00792 -0.00768 3.13630 d14 3.14497 0.00001 0.00002 -0.00003 -0.00002 3.14495 d15 3.15281 -0.00001 -0.00006 0.00063 0.00057 3.15338 d16 3.11856 0.00000 0.00011 -0.00120 -0.00109 3.11747 d17 3.11398 -0.00012 0.00007 -0.00035 -0.00027 3.11371 d18 8.67245 -0.00025 0.00115 0.00548 0.00662 8.67907 d19 3.36314 0.00003 0.00016 0.00053 0.00070 3.36383 d20 1.29567 0.00009 0.00021 0.00152 0.00173 1.29741 d21 5.42334 0.00007 0.00004 0.00109 0.00113 5.42447 d22 3.10432 0.00006 0.00058 -0.00315 -0.00257 3.10175 d23 1.05200 0.00000 0.00055 -0.00423 -0.00368 1.04833 d24 5.17906 0.00004 0.00058 -0.00352 -0.00294 5.17612 d25 3.08794 -0.00004 0.00157 -0.00306 -0.00149 3.08645 d26 1.00781 -0.00002 0.00160 -0.00384 -0.00224 1.00557 d27 5.15563 -0.00001 0.00160 -0.00372 -0.00211 5.15351 d28 3.31800 0.00003 -0.00123 0.00194 0.00070 3.31870 d29 1.22422 0.00002 -0.00140 0.00172 0.00032 1.22454 d30 5.36731 0.00007 -0.00126 0.00204 0.00078 5.36808 d31 2.94916 0.00001 0.00491 0.00038 0.00529 2.95445 d32 0.90123 0.00000 0.00509 -0.00039 0.00471 0.90594 d33 5.04660 -0.00013 0.00500 -0.00013 0.00488 5.05148 d34 1.05679 -0.00004 -0.00107 0.00612 0.00505 1.06184 d35 -1.08403 0.00013 -0.00112 0.00559 0.00447 -1.07957 d36 3.13076 -0.00002 -0.00122 0.00598 0.00476 3.13552 d37 -2.15050 -0.00008 -0.00253 0.08624 0.08371 -2.06678 d38 2.02294 0.00003 -0.00253 0.08584 0.08331 2.10625 d39 -0.06546 0.00004 -0.00261 0.08837 0.08576 0.02030 d5 10.61029 0.00110 0.00123 0.00651 0.00773 10.61803 d9 6.54498 0.02354 0.00000 0.00000 0.00000 6.54498 Item Value Threshold Converged? Maximum Force 0.001268 0.002500 YES RMS Force 0.000266 0.001667 YES Maximum Displacement 0.085758 0.010000 NO RMS Displacement 0.013518 0.006667 NO Predicted change in Energy=-1.415272D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.365314( 1) 3 3 N 2 1.341740( 2) 1 121.625( 42) 4 4 C 3 1.348785( 3) 2 119.420( 43) 1 0.531( 82) 0 5 5 C 4 1.359685( 4) 3 121.329( 44) 2 -0.755( 83) 0 6 6 C 1 1.400930( 5) 2 120.846( 45) 3 1.411( 84) 0 7 7 C 6 1.503896( 6) 1 124.121( 46) 2 182.692( 85) 0 8 8 Si 7 1.970992( 7) 6 105.639( 47) 1 608.368( 86) 0 9 9 C 8 1.887633( 8) 7 109.119( 48) 6 286.876( 87) 0 10 10 C 8 1.878722( 9) 7 112.643( 49) 6 167.936( 88) 0 11 11 C 8 1.882745( 10) 7 108.920( 50) 6 45.533( 89) 0 12 12 Si 7 1.934594( 11) 6 117.794( 51) 1 375.000( 90) 0 13 13 C 12 1.881271( 12) 7 108.191( 52) 6 162.129( 91) 0 14 14 C 12 1.891006( 13) 7 109.724( 53) 6 47.240( 92) 0 15 15 C 12 1.885222( 14) 7 112.562( 54) 6 285.058( 93) 0 16 16 C 3 1.494757( 15) 2 121.168( 55) 1 179.697( 94) 0 17 17 H 1 1.064994( 16) 2 118.137( 56) 3 180.192( 95) 0 18 18 H 2 1.068734( 17) 1 121.492( 57) 6 180.675( 96) 0 19 19 H 4 1.069529( 18) 3 116.597( 58) 2 178.618( 97) 0 20 20 H 5 1.067659( 19) 4 118.751( 59) 3 178.402( 98) 0 21 21 H 7 1.091016( 20) 6 107.914( 60) 1 497.274( 99) 0 22 22 H 9 1.088615( 21) 8 108.709( 61) 7 192.733(100) 0 23 23 H 9 1.086107( 22) 8 113.386( 62) 7 74.336(101) 0 24 24 H 9 1.088401( 23) 8 112.488( 63) 7 310.799(102) 0 25 25 H 10 1.089019( 24) 8 107.836( 64) 7 177.717(103) 0 26 26 H 10 1.086561( 25) 8 112.209( 65) 7 60.065(104) 0 27 27 H 10 1.084392( 26) 8 114.174( 66) 7 296.570(105) 0 28 28 H 11 1.088426( 27) 8 109.270( 67) 7 176.841(106) 0 29 29 H 11 1.086026( 28) 8 113.019( 68) 7 57.615(107) 0 30 30 H 11 1.087528( 29) 8 112.155( 69) 7 295.275(108) 0 31 31 H 13 1.088679( 30) 12 108.855( 70) 7 190.147(109) 0 32 32 H 13 1.082800( 31) 12 114.578( 71) 7 70.161(110) 0 33 33 H 13 1.088663( 32) 12 111.135( 72) 7 307.569(111) 0 34 34 H 14 1.088687( 33) 12 108.937( 73) 7 169.277(112) 0 35 35 H 14 1.088523( 34) 12 110.750( 74) 7 51.906(113) 0 36 36 H 14 1.085366( 35) 12 115.333( 75) 7 289.428(114) 0 37 37 H 15 1.087653( 36) 12 113.772( 76) 7 60.839(115) 0 38 38 H 15 1.085811( 37) 12 112.946( 77) 7 -61.855(116) 0 39 39 H 15 1.088638( 38) 12 108.565( 78) 7 179.652(117) 0 40 40 H 16 1.079363( 39) 3 109.079( 79) 2 -118.418(118) 0 41 41 H 16 1.079194( 40) 3 109.033( 80) 2 120.679(119) 0 42 42 H 16 1.077727( 41) 3 108.841( 81) 2 1.163(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.365314 3 7 0 1.142490 0.000000 2.068865 4 6 0 2.322651 0.010891 1.415929 5 6 0 2.379061 0.006584 0.057421 6 6 0 1.202396 -0.029622 -0.718311 7 6 0 1.290420 0.026708 -2.218572 8 14 0 1.933293 -1.749839 -2.780179 9 6 0 3.763281 -1.910778 -2.346130 10 6 0 1.775058 -2.024137 -4.632020 11 6 0 0.969590 -3.070861 -1.846956 12 14 0 -0.283514 0.586733 -3.194152 13 6 0 0.247978 1.090723 -4.926980 14 6 0 -1.002215 2.147360 -2.404332 15 6 0 -1.608768 -0.752495 -3.259212 16 6 0 1.130575 0.006769 3.563558 17 1 0 -0.939129 0.003154 -0.502235 18 1 0 -0.911250 0.011703 1.923597 19 1 0 3.204377 0.033470 2.020859 20 1 0 3.334880 0.041701 -0.416997 21 1 0 2.104753 0.703392 -2.481775 22 1 0 4.166684 -2.785779 -2.852806 23 1 0 3.943515 -2.055541 -1.284910 24 1 0 4.347431 -1.055847 -2.681509 25 1 0 2.187320 -3.005933 -4.860229 26 1 0 2.345314 -1.298078 -5.204961 27 1 0 0.753842 -2.014999 -4.996629 28 1 0 1.280719 -4.054611 -2.193519 29 1 0 -0.103349 -3.001595 -2.000117 30 1 0 1.158601 -3.037048 -0.776512 31 1 0 -0.590129 1.575116 -5.425139 32 1 0 0.564179 0.269431 -5.557814 33 1 0 1.057997 1.817309 -4.893361 34 1 0 -1.763777 2.558892 -3.064561 35 1 0 -0.234509 2.910623 -2.290569 36 1 0 -1.469002 2.004506 -1.434940 37 1 0 -1.977921 -1.051894 -2.280909 38 1 0 -1.277024 -1.651917 -3.769085 39 1 0 -2.462672 -0.368416 -3.814607 40 1 0 1.615687 0.904175 3.916197 41 1 0 1.645852 -0.870460 3.923585 42 1 0 0.108011 -0.009567 3.903548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365314 0.000000 3 N 2.363363 1.341740 0.000000 4 C 2.720235 2.323227 1.348785 0.000000 5 C 2.379763 2.714877 2.361155 1.359685 0.000000 6 C 1.400930 2.405853 2.787977 2.410724 1.409827 7 C 2.566702 3.809217 4.290071 3.778273 2.523031 8 Si 3.811687 4.897415 5.215413 4.567176 3.366854 9 C 4.828838 5.620335 5.478302 4.463330 3.371854 10 C 5.357572 6.573886 7.028452 6.404599 5.145824 11 C 3.712349 4.548513 4.979330 4.687685 3.883803 12 Si 3.259945 4.605797 5.484258 5.326963 4.242477 13 C 5.052356 6.390941 7.136643 6.760384 5.528212 14 C 3.375856 4.452619 5.405590 5.496692 4.698529 15 C 3.711717 4.953849 6.043514 6.155952 5.242044 16 C 3.738609 2.471948 1.494757 2.456292 3.721789 17 H 1.064994 2.090386 3.308127 3.783995 3.365057 18 H 2.128553 1.068734 2.058905 3.273506 3.782695 19 H 3.788539 3.270916 2.062717 1.069529 2.130014 20 H 3.361108 3.781507 3.314788 2.094081 1.067659 21 H 3.329257 4.441265 4.704150 3.964736 2.647320 22 H 5.767176 6.550905 6.413201 5.426225 4.411610 23 H 4.628990 5.176895 4.828953 3.767210 2.915772 24 H 5.215885 6.032557 5.826878 4.693257 3.536238 25 H 6.118973 7.251027 7.624935 6.964891 5.770208 26 H 5.854667 7.096057 7.486009 6.749081 5.421803 27 H 5.440110 6.715863 7.357477 6.905526 5.680806 28 H 4.784520 5.544853 5.884462 5.535525 4.771413 29 H 3.608424 4.510697 5.207524 5.160418 4.409644 30 H 3.342004 3.892742 4.161741 3.930870 3.383587 31 H 5.679910 6.995677 7.851309 7.598111 6.429218 32 H 5.592870 6.951302 7.653317 7.196677 5.907093 33 H 5.326063 6.602498 7.195994 6.683534 5.434536 34 H 4.364673 5.411343 6.430115 6.577689 5.781363 35 H 3.711256 4.678910 5.419641 5.355897 4.558206 36 H 2.869681 3.743987 4.807763 5.145735 4.585458 37 H 3.197061 4.279439 5.455637 5.769839 5.056823 38 H 4.308785 5.542714 6.531810 6.527401 5.546146 39 H 4.555405 5.747353 6.910005 7.099415 6.210926 40 H 4.331810 3.151981 2.110470 2.747562 4.034670 41 H 4.342931 3.164061 2.109754 2.742840 4.031628 42 H 3.905053 2.540549 2.106253 3.330659 4.466611 6 7 8 9 10 6 C 0.000000 7 C 1.503896 0.000000 8 Si 2.782922 1.970992 0.000000 9 C 3.570248 3.144068 1.887633 0.000000 10 C 4.429803 3.203994 1.878722 3.031696 0.000000 11 C 3.252256 3.136234 1.882745 3.065890 3.082368 12 Si 2.952560 1.934594 3.247334 4.830451 3.622407 13 C 4.458585 3.091001 3.939268 5.294067 3.481569 14 C 3.527354 3.128553 4.893529 6.259538 5.484271 15 C 3.857637 3.177323 3.710844 5.570839 3.866776 16 C 4.282626 5.784373 6.631216 6.747780 8.468025 17 H 2.152648 2.813761 4.063597 5.401457 5.341521 18 H 3.383620 4.690963 5.772345 6.616475 7.371364 19 H 3.393370 4.651457 5.276913 4.812802 7.108974 20 H 2.154846 2.725015 3.280044 2.777994 4.946428 21 H 2.112194 1.091016 2.477254 3.098871 3.488792 22 H 4.575966 4.072496 2.463022 1.088615 3.076617 23 H 3.455302 3.499485 2.523941 1.086107 3.988276 24 H 3.846885 3.275904 2.513846 1.088401 3.370338 25 H 5.194611 4.120643 2.443135 3.162865 1.089019 26 H 4.800549 3.433130 2.500684 3.249454 1.086561 27 H 4.737818 3.489138 2.524691 4.011575 1.084392 28 H 4.287529 4.081407 2.466170 3.283660 3.211461 29 H 3.490075 3.340799 2.514617 4.032423 3.377980 30 H 3.008308 3.388733 2.504343 3.242922 4.033727 31 H 5.286072 4.026923 4.941538 6.370552 4.379243 32 H 4.890557 3.425913 3.696915 5.030157 2.753866 33 H 4.567608 3.227192 4.237479 5.263609 3.916527 34 H 4.582955 4.056572 5.684572 7.144401 5.998703 35 H 3.630665 3.263059 5.163234 6.263491 5.820018 36 H 3.433309 3.484276 5.242175 6.598220 6.080725 37 H 3.687976 3.442285 4.004247 5.805458 4.534075 38 H 4.252833 3.437098 3.360604 5.243710 3.193495 39 H 4.809839 4.097457 4.722592 6.580106 4.622546 40 H 4.745677 6.205734 7.210140 7.193946 9.037280 41 H 4.738234 6.217502 6.767302 6.698887 8.634005 42 H 4.749701 6.235363 7.143697 7.485591 8.927119 11 12 13 14 15 11 C 0.000000 12 Si 4.094289 0.000000 13 C 5.227432 1.881271 0.000000 14 C 5.606114 1.891006 3.007194 0.000000 15 C 3.743957 1.885222 3.102645 3.083486 0.000000 16 C 6.226667 6.928395 8.604834 6.689293 7.391256 17 H 3.860188 2.831397 4.708544 2.866979 2.936042 18 H 5.220807 5.188070 7.031251 4.827035 5.285076 19 H 5.439773 6.298240 7.624339 6.461135 7.187715 20 H 4.162622 4.593737 5.565011 5.214756 5.757480 21 H 3.992064 2.494977 3.094618 3.426994 4.063773 22 H 3.363691 5.594159 5.889458 7.159225 6.136387 23 H 3.192335 5.338033 6.068001 6.586177 6.035200 24 H 4.020767 4.940296 5.143482 6.241480 5.991833 25 H 3.250676 4.667771 4.533000 6.539189 4.695905 26 H 4.038759 3.808754 3.190997 5.560622 4.440537 27 H 3.328938 3.330771 3.147420 5.208548 3.192876 28 H 1.088426 4.999017 5.917163 6.612161 4.515397 29 H 1.086026 3.786064 5.043513 5.242432 2.984972 30 H 1.087528 4.588733 5.924028 5.847821 4.363635 31 H 6.068049 2.459312 1.088679 3.102024 3.338658 32 H 5.009229 2.531040 1.082800 3.990571 3.324094 33 H 5.760434 2.490237 1.088663 3.247872 4.047958 34 H 6.375576 2.469287 3.109869 1.088687 3.320722 35 H 6.117580 2.493858 3.239675 1.088523 4.030544 36 H 5.645870 2.551527 3.997170 1.085366 3.308860 37 H 3.598939 2.527870 4.067815 3.347008 1.087653 38 H 3.279521 2.515783 3.344910 4.046304 1.085811 39 H 4.791167 2.458862 3.273238 3.232792 1.088638 40 H 7.030810 7.366465 8.950263 6.953273 8.039164 41 H 6.212748 7.517184 9.172392 7.494133 7.886636 42 H 6.571311 7.133457 8.899912 6.758275 7.402999 16 17 18 19 20 16 C 0.000000 17 H 4.562276 0.000000 18 H 2.618883 2.426007 0.000000 19 H 2.584819 4.851347 4.116834 0.000000 20 H 4.550275 4.275032 4.848597 2.441361 0.000000 21 H 6.162821 3.697854 5.383494 4.683127 2.492860 22 H 7.627975 6.274763 7.511680 5.711988 3.823572 23 H 5.972721 5.356399 6.175496 3.979748 2.349922 24 H 7.104800 5.815361 7.071095 4.960388 2.712542 25 H 9.008511 6.149910 8.045344 7.590899 5.508836 26 H 8.947913 5.881870 7.945884 7.397533 5.069403 27 H 8.803765 5.209478 7.400647 7.710154 5.644891 28 H 7.047076 4.924797 6.187914 6.178498 4.914812 29 H 6.444169 3.459870 5.012804 6.026684 4.856885 30 H 5.301115 3.703853 4.568343 4.630180 3.787365 31 H 9.285322 5.179560 7.520059 8.498108 6.545115 32 H 9.142715 5.281071 7.629864 8.028861 5.844368 33 H 8.648861 5.153799 7.321820 7.456237 5.326801 34 H 7.669588 3.711786 5.665394 7.544655 6.272331 35 H 6.675824 3.485398 5.159545 6.220318 4.947880 36 H 5.977771 2.270708 3.944885 6.137427 5.288298 37 H 6.703829 2.314281 4.466195 6.821982 5.735501 38 H 7.894013 3.677736 5.942058 7.513118 5.947646 39 H 8.215200 3.664840 5.956373 8.144300 6.732277 40 H 1.079363 5.182805 3.339517 2.621903 4.740892 41 H 1.079194 5.199348 3.364065 2.620392 4.746104 42 H 1.077727 4.528530 2.227005 3.624066 5.392812 21 22 23 24 25 21 H 0.000000 22 H 4.069833 0.000000 23 H 3.524946 1.743947 0.000000 24 H 2.857345 1.747763 1.764377 0.000000 25 H 4.407148 2.827737 4.095165 3.635345 0.000000 26 H 3.388141 3.326150 4.300558 3.230319 1.749449 27 H 3.941967 4.103360 4.894131 4.381054 1.747975 28 H 4.837429 3.220774 3.451425 4.316878 3.005494 29 H 4.339889 4.359683 4.217066 4.905066 3.664345 30 H 4.218295 3.663699 2.996259 4.209846 4.211410 31 H 4.084811 6.947054 7.132818 6.231289 5.386962 32 H 3.467522 5.443291 5.923100 4.933811 3.721454 33 H 2.855215 5.917450 6.028772 4.895681 4.953800 34 H 4.329901 7.986282 7.552041 7.110550 7.057115 35 H 3.221889 7.220498 6.567344 6.072881 6.890141 36 H 3.944678 7.531144 6.767705 6.689588 7.085606 37 H 4.448551 6.410116 6.087916 6.338026 5.274504 38 H 4.317530 5.635527 5.795522 5.759567 3.876292 39 H 4.877149 7.121591 7.091191 6.937865 5.447224 40 H 6.419778 8.120514 6.421076 7.404988 9.625039 41 H 6.611825 7.479473 5.814816 7.138638 9.055872 42 H 6.728122 8.356344 6.768839 7.901288 9.492393 26 27 28 29 30 26 H 0.000000 27 H 1.757886 0.000000 28 H 4.219078 3.506428 0.000000 29 H 4.378235 3.269133 1.749826 0.000000 30 H 4.903413 4.360940 1.748786 1.758119 0.000000 31 H 4.113459 3.857305 6.755536 5.737074 6.777894 32 H 2.398756 2.359983 5.525328 4.878772 5.843542 33 H 3.385250 3.845745 6.466699 5.739462 6.365795 34 H 6.028446 5.567025 7.332536 5.899922 6.714909 35 H 5.732568 5.706255 7.128801 5.920801 6.293481 36 H 6.298344 5.812322 6.696963 5.219721 5.723207 37 H 5.225040 3.970545 4.432006 2.719228 4.005224 38 H 3.912579 2.400647 3.846739 2.515630 4.099555 39 H 5.090588 3.801890 5.498085 3.973967 5.428189 40 H 9.411578 9.418217 7.875937 7.294717 6.145217 41 H 9.165285 9.037470 6.905874 6.533888 5.198310 42 H 9.467350 9.146146 7.410253 6.621946 5.672067 31 32 33 34 35 31 H 0.000000 32 H 1.747811 0.000000 33 H 1.748646 1.755358 0.000000 34 H 2.813821 4.108202 3.443379 0.000000 35 H 3.425722 4.276528 3.104905 1.749697 0.000000 36 H 4.108343 4.913492 4.287358 1.746397 1.754172 37 H 4.325890 4.352732 4.926868 3.701046 4.329101 38 H 3.691623 3.206424 4.330340 4.296998 4.908117 39 H 3.142857 3.550697 4.282080 3.101637 4.247293 40 H 9.621660 9.553296 8.874297 7.930312 6.780339 41 H 9.918623 9.610739 9.236244 8.498248 7.513192 42 H 9.488046 9.476460 9.034686 7.658662 6.856523 36 37 38 39 40 36 H 0.000000 37 H 3.211891 0.000000 38 H 4.342179 1.750986 0.000000 39 H 3.504420 1.747671 1.747915 0.000000 40 H 6.273811 7.425924 8.600288 8.832770 0.000000 41 H 6.832389 7.187517 8.266260 8.775627 1.774907 42 H 5.919705 6.609468 7.967743 8.142917 1.763000 41 42 41 H 0.000000 42 H 1.762525 0.000000 Interatomic angles: C1-C2-N3=121.6249 C2-N3-C4=119.42 N3-C4-C5=121.3287 C2-C1-C6=120.8464 C1-C6-C7=124.1211 C6-C7-Si8=105.6391 C7-Si8-C9=109.1193 C7-Si8-C10=112.6429 C9-Si8-C10=107.209 C7-Si8-C11=108.9195 C9-Si8-C11=108.81 C10-Si8-C11=110.0614 C6-C7-Si12=117.7935 Si8-C7-Si12=112.4945 C7-Si12-C13=108.1914 C7-Si12-C14=109.7239 C13-Si12-C14=105.7235 C7-Si12-C15=112.5618 C13-Si12-C15=110.9237 C14-Si12-C15=109.4821 C2-N3-C16=121.1679 C4-N3-C16=119.4069 C2-C1-H17=118.1372 C6-C1-H17=121.0049 C1-C2-H18=121.4919 N3-C2-H18=116.8793 N3-C4-H19=116.5966 C5-C4-H19=122.0716 C4-C5-H20=118.7512 C6-C7-H21=107.9136 Si8-C7-H21=104.2915 Si12-C7-H21=107.8213 Si8-C9-H22=108.7086 Si8-C9-H23=113.3855 H22-C9-H23=106.6271 Si8-C9-H24=112.488 H22-C9-H24=106.8015 H23-C9-H24=108.4641 Si8-C10-H25=107.8363 Si8-C10-H26=112.2091 H25-C10-H26=107.0526 Si8-C10-H27=114.174 H25-C10-H27=107.0764 H26-C10-H27=108.1391 Si8-C11-H28=109.2703 Si8-C11-H29=113.0191 H28-C11-H29=107.1664 Si8-C11-H30=112.1547 H28-C11-H30=106.9673 H29-C11-H30=107.971 Si12-C13-H31=108.8553 Si12-C13-H32=114.5778 H31-C13-H32=107.1998 Si12-C13-H33=111.1347 H31-C13-H33=106.8563 H32-C13-H33=107.8747 Si12-C14-H34=108.9373 Si12-C14-H35=110.7499 H34-C14-H35=106.9586 Si12-C14-H36=115.3328 H34-C14-H36=106.8909 H35-C14-H36=107.5937 Si12-C15-H37=113.7719 Si12-C15-H38=112.9463 H37-C15-H38=107.3403 Si12-C15-H39=108.5646 H37-C15-H39=106.8447 H38-C15-H39=106.9972 N3-C16-H40=109.0794 N3-C16-H41=109.0326 H40-C16-H41=110.6244 N3-C16-H42=108.8414 H40-C16-H42=109.6317 H41-C16-H42=109.6007 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.437028 -1.002047 0.520126 2 6 0 -2.789496 -1.045863 0.701766 3 7 0 -3.616218 -0.228842 0.031486 4 6 0 -3.104327 0.652016 -0.852414 5 6 0 -1.764681 0.739986 -1.067714 6 6 0 -0.859811 -0.075306 -0.357699 7 6 0 0.612035 -0.000632 -0.657358 8 14 0 1.230896 1.693319 0.137847 9 6 0 0.605319 3.133245 -0.910210 10 6 0 3.104222 1.822281 0.197957 11 6 0 0.516743 1.850061 1.872823 12 14 0 1.714505 -1.505364 -0.144525 13 6 0 3.332189 -1.400587 -1.099146 14 6 0 0.894669 -3.116091 -0.700698 15 6 0 2.031705 -1.569949 1.712698 16 6 0 -5.096011 -0.290151 0.233353 17 1 0 -0.833070 -1.678218 1.078911 18 1 0 -3.239897 -1.741371 1.376747 19 1 0 -3.805456 1.265275 -1.377984 20 1 0 -1.405991 1.433838 -1.795592 21 1 0 0.728612 0.147848 -1.731918 22 1 0 1.128173 4.038713 -0.607172 23 1 0 -0.455344 3.329706 -0.783622 24 1 0 0.805940 2.994133 -1.970877 25 1 0 3.358371 2.797670 0.610252 26 1 0 3.551582 1.767885 -0.790741 27 1 0 3.580717 1.077315 0.825559 28 1 0 0.899772 2.756251 2.338420 29 1 0 0.785068 1.019568 2.519148 30 1 0 -0.567681 1.931705 1.864121 31 1 0 3.883908 -2.328656 -0.959444 32 1 0 3.983840 -0.591602 -0.793616 33 1 0 3.151418 -1.298608 -2.167841 34 1 0 1.603798 -3.933349 -0.580429 35 1 0 0.636517 -3.072626 -1.757273 36 1 0 -0.001672 -3.393462 -0.155118 37 1 0 1.127392 -1.669807 2.308715 38 1 0 2.567730 -0.700495 2.081089 39 1 0 2.649571 -2.439833 1.928739 40 1 0 -5.568925 -0.552899 -0.700639 41 1 0 -5.444245 0.671227 0.578526 42 1 0 -5.315388 -1.041463 0.974232 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5720854 0.3074361 0.2390206 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1429.8647539542 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.67114739 A.U. after 11 cycles Convg = 0.5249D-08 -V/T = 2.0050 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000636762 -0.010982479 -0.000274735 2 6 -0.000053469 0.000002461 -0.000076170 3 7 0.000252222 -0.000036151 0.000048660 4 6 -0.000035333 0.000037393 -0.000051761 5 6 -0.000040765 0.000004101 -0.000009143 6 6 0.002754551 0.021038640 0.000706382 7 6 -0.004076040 -0.017518200 -0.000683773 8 14 -0.000003017 -0.000095845 -0.000042121 9 6 -0.000078384 0.000040247 0.000030818 10 6 -0.000007607 0.000028744 -0.000036988 11 6 0.000009948 0.000002793 0.000108077 12 14 0.002333211 0.007264657 0.000392286 13 6 0.000002453 -0.000010113 0.000017782 14 6 -0.000097739 -0.000086772 0.000050613 15 6 -0.000102084 0.000072915 0.000011676 16 6 -0.000233689 0.000048548 -0.000018040 17 1 -0.000006062 0.000006376 -0.000038254 18 1 -0.000017508 -0.000010743 0.000032890 19 1 -0.000011424 0.000004639 -0.000038503 20 1 0.000033074 -0.000008000 -0.000036146 21 1 -0.000094147 0.000138018 -0.000032309 22 1 0.000009527 0.000013851 -0.000021651 23 1 -0.000039443 0.000031449 0.000083288 24 1 -0.000023669 0.000031059 0.000048512 25 1 -0.000001016 0.000000278 0.000019793 26 1 0.000007249 0.000002202 -0.000026219 27 1 0.000060084 0.000014803 -0.000006031 28 1 0.000007884 0.000001299 -0.000016869 29 1 0.000085206 -0.000017027 0.000039872 30 1 -0.000041927 -0.000060375 -0.000025691 31 1 0.000004932 0.000014502 0.000015382 32 1 -0.000007724 -0.000038878 -0.000005112 33 1 0.000015741 -0.000010778 -0.000007101 34 1 0.000014638 0.000027044 0.000002563 35 1 0.000012597 -0.000021734 -0.000021122 36 1 -0.000043807 0.000014196 -0.000039141 37 1 -0.000005173 0.000070438 -0.000014653 38 1 0.000010924 0.000073446 -0.000078932 39 1 -0.000040579 -0.000035019 -0.000011392 40 1 0.000062261 -0.000048878 -0.000012148 41 1 0.000035490 0.000009056 0.000054629 42 1 -0.000014623 -0.000012164 -0.000039220 ------------------------------------------------------------------- Cartesian Forces: Max 0.021038640 RMS 0.002752301 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000145( 1) 3 N 2 -0.000013( 2) 1 -0.000276( 42) 4 C 3 0.000018( 3) 2 -0.000481( 43) 1 0.000056( 82) 0 5 C 4 0.000045( 4) 3 -0.000060( 44) 2 -0.000008( 83) 0 6 C 1 0.000105( 5) 2 -0.000190( 45) 3 0.000005( 84) 0 7 C 6 -0.000251( 6) 1 -0.000018( 46) 2 0.000019( 85) 0 8 Si 7 -0.000043( 7) 6 -0.000671( 47) 1 -0.000745( 86) 0 9 C 8 -0.000105( 8) 7 -0.000705( 48) 6 0.000505( 87) 0 10 C 8 0.000037( 9) 7 -0.000019( 49) 6 0.000289( 88) 0 11 C 8 0.000072( 10) 7 0.000241( 50) 6 -0.000338( 89) 0 12 Si 7 0.000259( 11) 6 0.000270( 51) 1 0.025229( 90) 0 13 C 12 -0.000027( 12) 7 -0.000097( 52) 6 0.000194( 91) 0 14 C 12 -0.000015( 13) 7 0.000295( 53) 6 -0.000294( 92) 0 15 C 12 -0.000030( 14) 7 0.000775( 54) 6 0.000063( 93) 0 16 C 3 -0.000014( 15) 2 -0.000487( 55) 1 -0.000087( 94) 0 17 H 1 0.000023( 16) 2 0.000062( 56) 3 0.000011( 95) 0 18 H 2 0.000032( 17) 1 0.000038( 57) 6 0.000019( 96) 0 19 H 4 -0.000031( 18) 3 0.000051( 58) 2 -0.000010( 97) 0 20 H 5 0.000045( 19) 4 0.000036( 59) 3 0.000016( 98) 0 21 H 7 0.000023( 20) 6 0.000054( 60) 1 -0.000327( 99) 0 22 H 9 0.000002( 21) 8 0.000005( 61) 7 0.000053( 100) 0 23 H 9 0.000071( 22) 8 -0.000111( 62) 7 -0.000074( 101) 0 24 H 9 -0.000003( 23) 8 -0.000029( 63) 7 0.000115( 102) 0 25 H 10 -0.000005( 24) 8 -0.000039( 64) 7 0.000007( 103) 0 26 H 10 0.000019( 25) 8 0.000039( 65) 7 0.000007( 104) 0 27 H 10 -0.000054( 26) 8 0.000047( 66) 7 0.000036( 105) 0 28 H 11 0.000006( 27) 8 -0.000034( 67) 7 -0.000012( 106) 0 29 H 11 -0.000091( 28) 8 0.000053( 68) 7 -0.000028( 107) 0 30 H 11 -0.000034( 29) 8 0.000142( 69) 7 -0.000018( 108) 0 31 H 13 -0.000004( 30) 12 -0.000016( 70) 7 0.000038( 109) 0 32 H 13 0.000030( 31) 12 -0.000046( 71) 7 0.000025( 110) 0 33 H 13 0.000004( 32) 12 0.000014( 72) 7 0.000036( 111) 0 34 H 14 -0.000002( 33) 12 0.000040( 73) 7 -0.000047( 112) 0 35 H 14 -0.000009( 34) 12 -0.000063( 74) 7 0.000017( 113) 0 36 H 14 -0.000018( 35) 12 0.000045( 75) 7 -0.000099( 114) 0 37 H 15 -0.000031( 36) 12 -0.000075( 76) 7 0.000102( 115) 0 38 H 15 -0.000020( 37) 12 -0.000110( 77) 7 -0.000174( 116) 0 39 H 15 0.000025( 38) 12 0.000099( 78) 7 0.000011( 117) 0 40 H 16 -0.000017( 39) 3 -0.000016( 79) 2 -0.000150( 118) 0 41 H 16 0.000028( 40) 3 0.000098( 80) 2 0.000068( 119) 0 42 H 16 0.000002( 41) 3 -0.000085( 81) 2 0.000023( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.025229442 RMS 0.002310434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 8 out of a maximum of 130 on scan point 21 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 3 4 5 6 7 8 Trust test= 5.77D-01 RLast= 1.48D-01 DXMaxT set to 5.66D-01 Eigenvalues --- 0.00052 0.00197 0.00281 0.00382 0.00686 Eigenvalues --- 0.00736 0.01733 0.03628 0.04007 0.04209 Eigenvalues --- 0.05790 0.06582 0.07852 0.07980 0.08122 Eigenvalues --- 0.08216 0.08314 0.08392 0.08675 0.08908 Eigenvalues --- 0.09217 0.09308 0.09580 0.09821 0.10096 Eigenvalues --- 0.10715 0.11782 0.13081 0.13747 0.16300 Eigenvalues --- 0.17362 0.17804 0.18323 0.18517 0.18757 Eigenvalues --- 0.18962 0.19585 0.19911 0.20059 0.20240 Eigenvalues --- 0.20681 0.21808 0.22050 0.22862 0.23281 Eigenvalues --- 0.23698 0.24517 0.27168 0.28438 0.29527 Eigenvalues --- 0.30021 0.30197 0.30382 0.30749 0.31210 Eigenvalues --- 0.31720 0.31769 0.32029 0.32518 0.32728 Eigenvalues --- 0.33157 0.33342 0.33401 0.33732 0.33928 Eigenvalues --- 0.34151 0.34240 0.34748 0.35120 0.35187 Eigenvalues --- 0.35687 0.36403 0.36588 0.37478 0.37623 Eigenvalues --- 0.38191 0.38397 0.38413 0.38430 0.38467 Eigenvalues --- 0.38500 0.38530 0.38568 0.38626 0.38640 Eigenvalues --- 0.38698 0.38872 0.39138 0.39290 0.39428 Eigenvalues --- 0.39563 0.39966 0.40221 0.40628 0.40829 Eigenvalues --- 0.41177 0.41256 0.41309 0.41397 0.41609 Eigenvalues --- 0.43432 0.44789 0.46918 0.47276 0.49136 Eigenvalues --- 0.51277 0.51789 0.54071 0.56294 0.58231 Eigenvalues --- 0.61628 0.68759 0.74477 0.79353 0.83961 Eigenvalues --- 1.16348 2.15748 3.50446 24.157781000.00000 RFO step: Lambda=-8.93192420D-06. Quartic linear search produced a step of -0.26722. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.58007 -0.00014 -0.00010 -0.00019 -0.00029 2.57978 r2 2.53552 -0.00001 0.00011 0.00019 0.00030 2.53583 r3 2.54883 0.00002 -0.00010 -0.00012 -0.00022 2.54861 r4 2.56943 0.00004 0.00006 0.00006 0.00011 2.56954 r5 2.64737 0.00011 0.00014 0.00023 0.00037 2.64774 r6 2.84195 -0.00025 0.00005 -0.00049 -0.00044 2.84151 r7 3.72463 -0.00004 -0.00005 -0.00045 -0.00050 3.72413 r8 3.56711 -0.00011 0.00001 -0.00017 -0.00016 3.56695 r9 3.55027 0.00004 0.00003 -0.00009 -0.00006 3.55021 r10 3.55787 0.00007 0.00004 0.00015 0.00019 3.55806 r11 3.65585 0.00026 0.00018 0.00061 0.00079 3.65665 r12 3.55509 -0.00003 -0.00003 0.00002 -0.00001 3.55508 r13 3.57348 -0.00002 0.00008 -0.00004 0.00005 3.57353 r14 3.56255 -0.00003 0.00000 -0.00031 -0.00032 3.56224 r15 2.82468 -0.00001 -0.00003 -0.00001 -0.00004 2.82464 r16 2.01255 0.00002 -0.00004 0.00000 -0.00003 2.01251 r17 2.01962 0.00003 0.00002 0.00004 0.00005 2.01967 r18 2.02112 -0.00003 -0.00002 -0.00004 -0.00006 2.02106 r19 2.01758 0.00005 -0.00002 0.00008 0.00006 2.01764 r20 2.06172 0.00002 0.00015 0.00012 0.00028 2.06200 r21 2.05718 0.00000 0.00001 0.00000 0.00000 2.05719 r22 2.05244 0.00007 0.00002 0.00008 0.00011 2.05255 r23 2.05678 0.00000 -0.00001 -0.00001 -0.00002 2.05676 r24 2.05795 0.00000 0.00001 -0.00002 -0.00001 2.05794 r25 2.05330 0.00002 -0.00002 0.00008 0.00005 2.05336 r26 2.04920 -0.00005 -0.00006 -0.00002 -0.00008 2.04913 r27 2.05683 0.00001 0.00000 0.00004 0.00004 2.05686 r28 2.05229 -0.00009 0.00000 -0.00021 -0.00020 2.05209 r29 2.05513 -0.00003 -0.00004 0.00000 -0.00004 2.05509 r30 2.05731 0.00000 0.00000 -0.00005 -0.00005 2.05725 r31 2.04619 0.00003 0.00000 0.00016 0.00016 2.04636 r32 2.05728 0.00000 0.00002 -0.00002 0.00000 2.05728 r33 2.05732 0.00000 -0.00001 -0.00002 -0.00004 2.05728 r34 2.05701 -0.00001 0.00002 0.00001 0.00003 2.05704 r35 2.05104 -0.00002 -0.00004 -0.00005 -0.00008 2.05096 r36 2.05537 -0.00003 -0.00002 -0.00004 -0.00007 2.05530 r37 2.05188 -0.00002 0.00001 0.00014 0.00015 2.05204 r38 2.05723 0.00003 0.00001 0.00004 0.00005 2.05728 r39 2.03970 -0.00002 -0.00007 0.00005 -0.00002 2.03968 r40 2.03938 0.00003 0.00007 -0.00002 0.00005 2.03943 r41 2.03661 0.00000 0.00000 -0.00002 -0.00002 2.03659 a1 2.12276 -0.00028 0.00001 0.00001 0.00002 2.12278 a2 2.08427 -0.00048 -0.00003 -0.00002 -0.00005 2.08422 a3 2.11759 -0.00006 0.00004 -0.00001 0.00003 2.11762 a4 2.10917 -0.00019 0.00002 -0.00001 0.00002 2.10919 a5 2.16632 -0.00002 -0.00012 0.00012 0.00000 2.16632 a6 1.84375 -0.00067 0.00100 0.00024 0.00124 1.84499 a7 1.90449 -0.00071 -0.00037 -0.00091 -0.00128 1.90321 a8 1.96599 -0.00002 0.00041 -0.00065 -0.00025 1.96575 a9 1.90100 0.00024 -0.00004 0.00060 0.00056 1.90156 a10 2.05588 0.00027 -0.00023 0.00042 0.00019 2.05608 a11 1.88830 -0.00010 -0.00026 -0.00102 -0.00128 1.88701 a12 1.91504 0.00030 0.00019 0.00026 0.00046 1.91550 a13 1.96457 0.00077 0.00021 0.00143 0.00165 1.96622 a14 2.11478 -0.00049 -0.00028 -0.00066 -0.00095 2.11383 a15 2.06188 0.00006 0.00000 0.00021 0.00021 2.06209 a16 2.12043 0.00004 0.00004 0.00011 0.00016 2.12059 a17 2.03499 0.00005 0.00005 0.00013 0.00018 2.03518 a18 2.07260 0.00004 -0.00011 0.00006 -0.00005 2.07255 a19 1.88345 0.00005 -0.00043 -0.00011 -0.00054 1.88290 a20 1.89732 0.00000 0.00006 0.00035 0.00042 1.89774 a21 1.97895 -0.00011 0.00036 -0.00085 -0.00049 1.97846 a22 1.96329 -0.00003 -0.00027 0.00025 -0.00003 1.96326 a23 1.88210 -0.00004 -0.00020 0.00016 -0.00004 1.88206 a24 1.95842 0.00004 -0.00012 0.00008 -0.00004 1.95838 a25 1.99271 0.00005 0.00033 -0.00029 0.00004 1.99275 a26 1.90713 -0.00003 -0.00007 -0.00030 -0.00037 1.90676 a27 1.97256 0.00005 -0.00019 0.00070 0.00051 1.97307 a28 1.95747 0.00014 0.00032 -0.00010 0.00022 1.95769 a29 1.89988 -0.00002 -0.00007 -0.00009 -0.00015 1.89973 a30 1.99976 -0.00005 -0.00004 -0.00103 -0.00107 1.99869 a31 1.93967 0.00001 0.00009 0.00110 0.00119 1.94086 a32 1.90131 0.00004 0.00000 -0.00030 -0.00030 1.90101 a33 1.93295 -0.00006 -0.00005 0.00055 0.00050 1.93345 a34 2.01294 0.00004 0.00015 -0.00019 -0.00004 2.01290 a35 1.98570 -0.00008 -0.00045 -0.00020 -0.00065 1.98505 a36 1.97129 -0.00011 -0.00013 -0.00100 -0.00112 1.97016 a37 1.89481 0.00010 0.00056 0.00070 0.00126 1.89607 a38 1.90380 -0.00002 -0.00008 0.00007 -0.00001 1.90378 a39 1.90298 0.00010 0.00015 0.00005 0.00019 1.90317 a40 1.89964 -0.00009 -0.00004 -0.00009 -0.00013 1.89951 d1 0.00927 0.00006 -0.00023 0.00046 0.00022 0.00950 d2 -0.01318 -0.00001 0.00028 -0.00071 -0.00044 -0.01361 d3 0.02463 0.00001 -0.00024 0.00051 0.00027 0.02490 d4 3.18858 0.00002 -0.00032 0.00098 0.00067 3.18925 d6 5.00693 0.00051 -0.00256 0.00419 0.00163 5.00856 d7 2.93104 0.00029 -0.00186 0.00383 0.00197 2.93301 d8 0.79470 -0.00034 -0.00245 0.00257 0.00012 0.79482 d10 2.82968 0.00019 -0.00032 -0.00070 -0.00102 2.82866 d11 0.82450 -0.00029 -0.00032 -0.00174 -0.00207 0.82243 d12 4.97519 0.00006 0.00012 -0.00199 -0.00187 4.97332 d13 3.13630 -0.00009 0.00205 -0.00286 -0.00080 3.13550 d14 3.14495 0.00001 0.00000 -0.00022 -0.00022 3.14473 d15 3.15338 0.00002 -0.00015 0.00064 0.00048 3.15387 d16 3.11747 -0.00001 0.00029 -0.00084 -0.00055 3.11692 d17 3.11371 0.00002 0.00007 -0.00035 -0.00027 3.11343 d18 8.67907 -0.00033 -0.00177 -0.00335 -0.00512 8.67396 d19 3.36383 0.00005 -0.00019 -0.00059 -0.00078 3.36305 d20 1.29741 -0.00007 -0.00046 -0.00060 -0.00106 1.29634 d21 5.42447 0.00012 -0.00030 -0.00015 -0.00046 5.42401 d22 3.10175 0.00001 0.00069 -0.00256 -0.00187 3.09988 d23 1.04833 0.00001 0.00098 -0.00292 -0.00194 1.04639 d24 5.17612 0.00004 0.00079 -0.00262 -0.00183 5.17429 d25 3.08645 -0.00001 0.00040 -0.00577 -0.00537 3.08108 d26 1.00557 -0.00003 0.00060 -0.00594 -0.00534 1.00023 d27 5.15351 -0.00002 0.00056 -0.00613 -0.00557 5.14795 d28 3.31870 0.00004 -0.00019 0.00876 0.00857 3.32727 d29 1.22454 0.00002 -0.00009 0.00948 0.00940 1.23393 d30 5.36808 0.00004 -0.00021 0.00940 0.00919 5.37728 d31 2.95445 -0.00005 -0.00141 -0.00758 -0.00899 2.94545 d32 0.90594 0.00002 -0.00126 -0.00750 -0.00875 0.89718 d33 5.05148 -0.00010 -0.00130 -0.00819 -0.00949 5.04199 d34 1.06184 0.00010 -0.00135 0.00179 0.00044 1.06228 d35 -1.07957 -0.00017 -0.00119 0.00176 0.00057 -1.07899 d36 3.13552 0.00001 -0.00127 0.00217 0.00090 3.13642 d37 -2.06678 -0.00015 -0.02237 0.02499 0.00262 -2.06416 d38 2.10625 0.00007 -0.02226 0.02539 0.00313 2.10938 d39 0.02030 0.00002 -0.02292 0.02595 0.00303 0.02333 d5 10.61803 -0.00075 -0.00207 -0.00267 -0.00474 10.61329 d9 6.54498 0.02523 0.00000 0.00000 0.00000 6.54498 Item Value Threshold Converged? Maximum Force 0.000775 0.002500 YES RMS Force 0.000184 0.001667 YES Maximum Displacement 0.009490 0.010000 YES RMS Displacement 0.002426 0.006667 YES Predicted change in Energy=-6.633051D-06 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! r1 1.3653 -DE/DX = -0.0001 ! ! r2 1.3417 -DE/DX = 0.0 ! ! r3 1.3488 -DE/DX = 0.0 ! ! r4 1.3597 -DE/DX = 0.0 ! ! r5 1.4009 -DE/DX = 0.0001 ! ! r6 1.5039 -DE/DX = -0.0003 ! ! r7 1.971 -DE/DX = 0.0 ! ! r8 1.8876 -DE/DX = -0.0001 ! ! r9 1.8787 -DE/DX = 0.0 ! ! r10 1.8827 -DE/DX = 0.0001 ! ! r11 1.9346 -DE/DX = 0.0003 ! ! r12 1.8813 -DE/DX = 0.0 ! ! r13 1.891 -DE/DX = 0.0 ! ! r14 1.8852 -DE/DX = 0.0 ! ! r15 1.4948 -DE/DX = 0.0 ! ! r16 1.065 -DE/DX = 0.0 ! ! r17 1.0687 -DE/DX = 0.0 ! ! r18 1.0695 -DE/DX = 0.0 ! ! r19 1.0677 -DE/DX = 0.0 ! ! r20 1.091 -DE/DX = 0.0 ! ! r21 1.0886 -DE/DX = 0.0 ! ! r22 1.0861 -DE/DX = 0.0001 ! ! r23 1.0884 -DE/DX = 0.0 ! ! r24 1.089 -DE/DX = 0.0 ! ! r25 1.0866 -DE/DX = 0.0 ! ! r26 1.0844 -DE/DX = -0.0001 ! ! r27 1.0884 -DE/DX = 0.0 ! ! r28 1.086 -DE/DX = -0.0001 ! ! r29 1.0875 -DE/DX = 0.0 ! ! r30 1.0887 -DE/DX = 0.0 ! ! r31 1.0828 -DE/DX = 0.0 ! ! r32 1.0887 -DE/DX = 0.0 ! ! r33 1.0887 -DE/DX = 0.0 ! ! r34 1.0885 -DE/DX = 0.0 ! ! r35 1.0854 -DE/DX = 0.0 ! ! r36 1.0877 -DE/DX = 0.0 ! ! r37 1.0858 -DE/DX = 0.0 ! ! r38 1.0886 -DE/DX = 0.0 ! ! r39 1.0794 -DE/DX = 0.0 ! ! r40 1.0792 -DE/DX = 0.0 ! ! r41 1.0777 -DE/DX = 0.0 ! ! a1 121.6249 -DE/DX = -0.0003 ! ! a2 119.42 -DE/DX = -0.0005 ! ! a3 121.3287 -DE/DX = -0.0001 ! ! a4 120.8464 -DE/DX = -0.0002 ! ! a5 124.1211 -DE/DX = 0.0 ! ! a6 105.6391 -DE/DX = -0.0007 ! ! a7 109.1193 -DE/DX = -0.0007 ! ! a8 112.6429 -DE/DX = 0.0 ! ! a9 108.9195 -DE/DX = 0.0002 ! ! a10 117.7935 -DE/DX = 0.0003 ! ! a11 108.1914 -DE/DX = -0.0001 ! ! a12 109.7239 -DE/DX = 0.0003 ! ! a13 112.5618 -DE/DX = 0.0008 ! ! a14 121.1679 -DE/DX = -0.0005 ! ! a15 118.1372 -DE/DX = 0.0001 ! ! a16 121.4919 -DE/DX = 0.0 ! ! a17 116.5966 -DE/DX = 0.0001 ! ! a18 118.7512 -DE/DX = 0.0 ! ! a19 107.9136 -DE/DX = 0.0001 ! ! a20 108.7086 -DE/DX = 0.0 ! ! a21 113.3855 -DE/DX = -0.0001 ! ! a22 112.488 -DE/DX = 0.0 ! ! a23 107.8363 -DE/DX = 0.0 ! ! a24 112.2091 -DE/DX = 0.0 ! ! a25 114.174 -DE/DX = 0.0 ! ! a26 109.2703 -DE/DX = 0.0 ! ! a27 113.0191 -DE/DX = 0.0001 ! ! a28 112.1547 -DE/DX = 0.0001 ! ! a29 108.8553 -DE/DX = 0.0 ! ! a30 114.5778 -DE/DX = 0.0 ! ! a31 111.1347 -DE/DX = 0.0 ! ! a32 108.9373 -DE/DX = 0.0 ! ! a33 110.7499 -DE/DX = -0.0001 ! ! a34 115.3328 -DE/DX = 0.0 ! ! a35 113.7719 -DE/DX = -0.0001 ! ! a36 112.9463 -DE/DX = -0.0001 ! ! a37 108.5646 -DE/DX = 0.0001 ! ! a38 109.0794 -DE/DX = 0.0 ! ! a39 109.0326 -DE/DX = 0.0001 ! ! a40 108.8414 -DE/DX = -0.0001 ! ! d1 0.5312 -DE/DX = 0.0001 ! ! d2 -0.755 -DE/DX = 0.0 ! ! d3 1.4113 -DE/DX = 0.0 ! ! d4 182.6923 -DE/DX = 0.0 ! ! d6 286.876 -DE/DX = 0.0005 ! ! d7 167.9365 -DE/DX = 0.0003 ! ! d8 45.533 -DE/DX = -0.0003 ! ! d10 162.1286 -DE/DX = 0.0002 ! ! d11 47.2404 -DE/DX = -0.0003 ! ! d12 285.0577 -DE/DX = 0.0001 ! ! d13 179.6968 -DE/DX = -0.0001 ! ! d14 180.1924 -DE/DX = 0.0 ! ! d15 180.6754 -DE/DX = 0.0 ! ! d16 178.6179 -DE/DX = 0.0 ! ! d17 178.4024 -DE/DX = 0.0 ! ! d18 497.2743 -DE/DX = -0.0003 ! ! d19 192.7334 -DE/DX = 0.0001 ! ! d20 74.3359 -DE/DX = -0.0001 ! ! d21 310.7994 -DE/DX = 0.0001 ! ! d22 177.7174 -DE/DX = 0.0 ! ! d23 60.0647 -DE/DX = 0.0 ! ! d24 296.5699 -DE/DX = 0.0 ! ! d25 176.8408 -DE/DX = 0.0 ! ! d26 57.6147 -DE/DX = 0.0 ! ! d27 295.2746 -DE/DX = 0.0 ! ! d28 190.1475 -DE/DX = 0.0 ! ! d29 70.1609 -DE/DX = 0.0 ! ! d30 307.5685 -DE/DX = 0.0 ! ! d31 169.2773 -DE/DX = 0.0 ! ! d32 51.9063 -DE/DX = 0.0 ! ! d33 289.4285 -DE/DX = -0.0001 ! ! d34 60.8389 -DE/DX = 0.0001 ! ! d35 -61.8545 -DE/DX = -0.0002 ! ! d36 179.6521 -DE/DX = 0.0 ! ! d37 -118.418 -DE/DX = -0.0002 ! ! d38 120.6792 -DE/DX = 0.0001 ! ! d39 1.1631 -DE/DX = 0.0 ! ! d5 608.3681 -DE/DX = -0.0007 ! ! d9 375.0 -DE/DX = 0.0252 ! ------------------------------------------------------------------------ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.365314( 1) 3 3 N 2 1.341740( 2) 1 121.625( 42) 4 4 C 3 1.348785( 3) 2 119.420( 43) 1 0.531( 82) 0 5 5 C 4 1.359685( 4) 3 121.329( 44) 2 -0.755( 83) 0 6 6 C 1 1.400930( 5) 2 120.846( 45) 3 1.411( 84) 0 7 7 C 6 1.503896( 6) 1 124.121( 46) 2 182.692( 85) 0 8 8 Si 7 1.970992( 7) 6 105.639( 47) 1 608.368( 86) 0 9 9 C 8 1.887633( 8) 7 109.119( 48) 6 286.876( 87) 0 10 10 C 8 1.878722( 9) 7 112.643( 49) 6 167.936( 88) 0 11 11 C 8 1.882745( 10) 7 108.920( 50) 6 45.533( 89) 0 12 12 Si 7 1.934594( 11) 6 117.794( 51) 1 390.000( 90) 0 13 13 C 12 1.881271( 12) 7 108.191( 52) 6 162.129( 91) 0 14 14 C 12 1.891006( 13) 7 109.724( 53) 6 47.240( 92) 0 15 15 C 12 1.885222( 14) 7 112.562( 54) 6 285.058( 93) 0 16 16 C 3 1.494757( 15) 2 121.168( 55) 1 179.697( 94) 0 17 17 H 1 1.064994( 16) 2 118.137( 56) 3 180.192( 95) 0 18 18 H 2 1.068734( 17) 1 121.492( 57) 6 180.675( 96) 0 19 19 H 4 1.069529( 18) 3 116.597( 58) 2 178.618( 97) 0 20 20 H 5 1.067659( 19) 4 118.751( 59) 3 178.402( 98) 0 21 21 H 7 1.091016( 20) 6 107.914( 60) 1 497.274( 99) 0 22 22 H 9 1.088615( 21) 8 108.709( 61) 7 192.733(100) 0 23 23 H 9 1.086107( 22) 8 113.386( 62) 7 74.336(101) 0 24 24 H 9 1.088401( 23) 8 112.488( 63) 7 310.799(102) 0 25 25 H 10 1.089019( 24) 8 107.836( 64) 7 177.717(103) 0 26 26 H 10 1.086561( 25) 8 112.209( 65) 7 60.065(104) 0 27 27 H 10 1.084392( 26) 8 114.174( 66) 7 296.570(105) 0 28 28 H 11 1.088426( 27) 8 109.270( 67) 7 176.841(106) 0 29 29 H 11 1.086026( 28) 8 113.019( 68) 7 57.615(107) 0 30 30 H 11 1.087528( 29) 8 112.155( 69) 7 295.275(108) 0 31 31 H 13 1.088679( 30) 12 108.855( 70) 7 190.147(109) 0 32 32 H 13 1.082800( 31) 12 114.578( 71) 7 70.161(110) 0 33 33 H 13 1.088663( 32) 12 111.135( 72) 7 307.569(111) 0 34 34 H 14 1.088687( 33) 12 108.937( 73) 7 169.277(112) 0 35 35 H 14 1.088523( 34) 12 110.750( 74) 7 51.906(113) 0 36 36 H 14 1.085366( 35) 12 115.333( 75) 7 289.428(114) 0 37 37 H 15 1.087653( 36) 12 113.772( 76) 7 60.839(115) 0 38 38 H 15 1.085811( 37) 12 112.946( 77) 7 -61.855(116) 0 39 39 H 15 1.088638( 38) 12 108.565( 78) 7 179.652(117) 0 40 40 H 16 1.079363( 39) 3 109.079( 79) 2 -118.418(118) 0 41 41 H 16 1.079194( 40) 3 109.033( 80) 2 120.679(119) 0 42 42 H 16 1.077727( 41) 3 108.841( 81) 2 1.163(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.365314 3 7 0 1.142490 0.000000 2.068865 4 6 0 2.322651 0.010891 1.415929 5 6 0 2.379061 0.006584 0.057421 6 6 0 1.202396 -0.029622 -0.718311 7 6 0 1.290420 0.026708 -2.218572 8 14 0 1.933293 -1.749839 -2.780179 9 6 0 3.763281 -1.910778 -2.346130 10 6 0 1.775058 -2.024137 -4.632020 11 6 0 0.969590 -3.070861 -1.846956 12 14 0 -0.092947 0.989961 -3.167831 13 6 0 0.537310 1.368070 -4.899590 14 6 0 -0.378097 2.670024 -2.348089 15 6 0 -1.719580 0.039443 -3.235978 16 6 0 1.130575 0.006769 3.563558 17 1 0 -0.939129 0.003154 -0.502235 18 1 0 -0.911250 0.011703 1.923597 19 1 0 3.204377 0.033470 2.020859 20 1 0 3.334880 0.041701 -0.416997 21 1 0 2.104753 0.703392 -2.481775 22 1 0 4.166684 -2.785779 -2.852806 23 1 0 3.943515 -2.055541 -1.284910 24 1 0 4.347431 -1.055847 -2.681509 25 1 0 2.187320 -3.005933 -4.860229 26 1 0 2.345314 -1.298078 -5.204961 27 1 0 0.753842 -2.014999 -4.996629 28 1 0 1.280719 -4.054611 -2.193519 29 1 0 -0.103349 -3.001595 -2.000117 30 1 0 1.158601 -3.037048 -0.776512 31 1 0 -0.151072 2.060493 -5.381154 32 1 0 0.625800 0.503466 -5.545411 33 1 0 1.507736 1.860300 -4.865359 34 1 0 -1.012600 3.274969 -2.993601 35 1 0 0.561542 3.207289 -2.232724 36 1 0 -0.858460 2.636599 -1.375385 37 1 0 -2.145985 -0.170549 -2.257678 38 1 0 -1.635322 -0.906631 -3.762124 39 1 0 -2.449572 0.639982 -3.775976 40 1 0 1.615687 0.904175 3.916197 41 1 0 1.645852 -0.870460 3.923585 42 1 0 0.108011 -0.009567 3.903548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365314 0.000000 3 N 2.363363 1.341740 0.000000 4 C 2.720235 2.323227 1.348785 0.000000 5 C 2.379763 2.714877 2.361155 1.359685 0.000000 6 C 1.400930 2.405853 2.787977 2.410724 1.409827 7 C 2.566702 3.809217 4.290071 3.778273 2.523031 8 Si 3.811687 4.897415 5.215413 4.567176 3.366854 9 C 4.828838 5.620335 5.478302 4.463330 3.371854 10 C 5.357572 6.573886 7.028452 6.404599 5.145824 11 C 3.712349 4.548513 4.979330 4.687685 3.883803 12 Si 3.320213 4.640912 5.470769 5.273002 4.180922 13 C 5.115301 6.435009 7.127217 6.701877 5.460554 14 C 3.575683 4.589264 5.380585 5.341616 4.525739 15 C 3.664706 4.912271 6.027799 6.162847 5.257986 16 C 3.738609 2.471948 1.494757 2.456292 3.721789 17 H 1.064994 2.090386 3.308127 3.783995 3.365057 18 H 2.128553 1.068734 2.058905 3.273506 3.782695 19 H 3.788539 3.270916 2.062717 1.069529 2.130014 20 H 3.361108 3.781507 3.314788 2.094081 1.067659 21 H 3.329257 4.441265 4.704150 3.964736 2.647320 22 H 5.767176 6.550905 6.413201 5.426225 4.411610 23 H 4.628990 5.176895 4.828953 3.767210 2.915772 24 H 5.215885 6.032557 5.826878 4.693257 3.536238 25 H 6.118973 7.251027 7.624935 6.964891 5.770208 26 H 5.854667 7.096057 7.486009 6.749081 5.421803 27 H 5.440110 6.715863 7.357477 6.905526 5.680806 28 H 4.784520 5.544853 5.884462 5.535525 4.771413 29 H 3.608424 4.510697 5.207524 5.160418 4.409644 30 H 3.342004 3.892742 4.161741 3.930870 3.383587 31 H 5.764136 7.055727 7.837200 7.518012 6.340206 32 H 5.603275 6.957243 7.648375 7.182075 5.891736 33 H 5.422702 6.674973 7.188712 6.598407 5.331907 34 H 4.551091 5.545352 6.402999 6.420441 5.611991 35 H 3.948048 4.852618 5.397023 5.160535 4.335049 36 H 3.095204 3.898722 4.776851 4.980485 4.410380 37 H 3.119527 4.214310 5.437107 5.787661 5.085971 38 H 4.201171 5.457736 6.522166 6.581765 5.615884 39 H 4.546204 5.730867 6.890185 7.079953 6.197727 40 H 4.331810 3.151981 2.110470 2.747562 4.034670 41 H 4.342931 3.164061 2.109754 2.742840 4.031628 42 H 3.905053 2.540549 2.106253 3.330659 4.466611 6 7 8 9 10 6 C 0.000000 7 C 1.503896 0.000000 8 Si 2.782922 1.970992 0.000000 9 C 3.570248 3.144068 1.887633 0.000000 10 C 4.429803 3.203994 1.878722 3.031696 0.000000 11 C 3.252256 3.136234 1.882745 3.065890 3.082368 12 Si 2.952560 1.934594 3.429640 4.894893 3.836415 13 C 4.458585 3.091001 4.020203 5.260978 3.620867 14 C 3.527354 3.128553 5.006438 6.175335 5.646908 15 C 3.857637 3.177323 4.093014 5.887016 4.291828 16 C 4.282626 5.784373 6.631216 6.747780 8.468025 17 H 2.152648 2.813761 4.063597 5.401457 5.341521 18 H 3.383620 4.690963 5.772345 6.616475 7.371364 19 H 3.393370 4.651457 5.276913 4.812802 7.108974 20 H 2.154846 2.725015 3.280044 2.777994 4.946428 21 H 2.112194 1.091016 2.477254 3.098871 3.488792 22 H 4.575966 4.072496 2.463022 1.088615 3.076617 23 H 3.455302 3.499485 2.523941 1.086107 3.988276 24 H 3.846885 3.275904 2.513846 1.088401 3.370338 25 H 5.194611 4.120643 2.443135 3.162865 1.089019 26 H 4.800549 3.433130 2.500684 3.249454 1.086561 27 H 4.737818 3.489138 2.524691 4.011575 1.084392 28 H 4.287529 4.081407 2.466170 3.283660 3.211461 29 H 3.490075 3.340799 2.514617 4.032423 3.377980 30 H 3.008308 3.388733 2.504343 3.242922 4.033727 31 H 5.286072 4.026923 5.062438 6.348584 4.577704 32 H 4.890557 3.425913 3.799136 5.089967 2.922987 33 H 4.567608 3.227192 4.190725 5.065079 3.900610 34 H 4.582955 4.056572 5.828596 7.079564 6.207736 35 H 3.630665 3.263059 5.172478 6.038095 5.881927 36 H 3.433309 3.484276 5.385923 6.556025 6.266064 37 H 3.687976 3.442285 4.405414 6.160816 4.944479 38 H 4.252833 3.437098 3.796081 5.670826 3.692727 39 H 4.809839 4.097457 5.090418 6.866613 5.067331 40 H 4.745677 6.205734 7.210140 7.193946 9.037280 41 H 4.738234 6.217502 6.767302 6.698887 8.634005 42 H 4.749701 6.235363 7.143697 7.485591 8.927119 11 12 13 14 15 11 C 0.000000 12 Si 4.400451 0.000000 13 C 5.404586 1.881271 0.000000 14 C 5.918206 1.891006 3.007194 0.000000 15 C 4.339932 1.885222 3.102645 3.083486 0.000000 16 C 6.226667 6.911966 8.592438 6.657071 7.372798 17 H 3.860188 2.965672 4.835245 3.291524 2.843197 18 H 5.220807 5.248737 7.105909 5.059468 5.222584 19 H 5.439773 6.221715 7.535717 6.234842 7.202759 20 H 4.162622 4.496252 5.447870 4.942003 5.787419 21 H 3.992064 2.320060 2.957111 3.170182 3.954133 22 H 3.363691 5.700869 5.883548 7.118677 6.540397 23 H 3.192335 5.395693 6.032351 6.491352 6.345571 24 H 4.020767 4.913125 5.031131 6.026931 6.189969 25 H 3.250676 4.902142 4.675038 6.716302 5.213096 26 H 4.038759 3.915372 3.235811 5.596832 4.710543 27 H 3.328938 3.618195 3.391379 5.499590 3.665847 28 H 1.088426 5.318265 6.105812 6.927935 5.181678 29 H 1.086026 4.158868 5.283120 5.688923 3.658889 30 H 1.087528 4.847843 6.065545 6.115715 4.878288 31 H 6.330658 2.459312 1.088679 3.102024 3.338658 32 H 5.154859 2.531040 1.082800 3.990571 3.324094 33 H 5.806609 2.490237 1.088663 3.247872 4.047958 34 H 6.746364 2.469287 3.109869 1.088687 3.320722 35 H 6.303212 2.493858 3.239675 1.088523 4.030544 36 H 6.011592 2.551527 3.997170 1.085366 3.308860 37 H 4.276366 2.527870 4.067815 3.347008 1.087653 38 H 3.890672 2.515783 3.344910 4.046304 1.085811 39 H 5.402049 2.458862 3.273238 3.232792 1.088638 40 H 7.030810 7.287678 8.893605 6.806958 7.938853 41 H 6.212748 7.534771 9.169967 7.480995 7.963253 42 H 6.571311 7.144497 8.920618 6.819052 7.369893 16 17 18 19 20 16 C 0.000000 17 H 4.562276 0.000000 18 H 2.618883 2.426007 0.000000 19 H 2.584819 4.851347 4.116834 0.000000 20 H 4.550275 4.275032 4.848597 2.441361 0.000000 21 H 6.162821 3.697854 5.383494 4.683127 2.492860 22 H 7.627975 6.274763 7.511680 5.711988 3.823572 23 H 5.972721 5.356399 6.175496 3.979748 2.349922 24 H 7.104800 5.815361 7.071095 4.960388 2.712542 25 H 9.008511 6.149910 8.045344 7.590899 5.508836 26 H 8.947913 5.881870 7.945884 7.397533 5.069403 27 H 8.803765 5.209478 7.400647 7.710154 5.644891 28 H 7.047076 4.924797 6.187914 6.178498 4.914812 29 H 6.444169 3.459870 5.012804 6.026684 4.856885 30 H 5.301115 3.703853 4.568343 4.630180 3.787365 31 H 9.266514 5.353272 7.624617 8.376017 6.392982 32 H 9.136457 5.304049 7.641363 8.007397 5.818331 33 H 8.638546 5.336008 7.440344 7.323654 5.141369 34 H 7.633523 4.113037 5.902373 7.309927 5.999457 35 H 6.645601 3.938664 5.445721 5.928800 4.583580 36 H 5.938470 2.775595 4.216176 5.900627 5.023554 37 H 6.682371 2.137348 4.363582 6.853750 5.785589 38 H 7.883534 3.455325 5.804743 7.599301 6.065650 39 H 8.190676 3.661197 5.936859 8.120240 6.715695 40 H 1.079363 5.182805 3.339517 2.621903 4.740892 41 H 1.079194 5.199348 3.364065 2.620392 4.746104 42 H 1.077727 4.528530 2.227005 3.624066 5.392812 21 22 23 24 25 21 H 0.000000 22 H 4.069833 0.000000 23 H 3.524946 1.743947 0.000000 24 H 2.857345 1.747763 1.764377 0.000000 25 H 4.407148 2.827737 4.095165 3.635345 0.000000 26 H 3.388141 3.326150 4.300558 3.230319 1.749449 27 H 3.941967 4.103360 4.894131 4.381054 1.747975 28 H 4.837429 3.220774 3.451425 4.316878 3.005494 29 H 4.339889 4.359683 4.217066 4.905066 3.664345 30 H 4.218295 3.663699 2.996259 4.209846 4.211410 31 H 3.916231 6.965766 7.105391 6.102146 5.604294 32 H 3.407806 5.532370 5.975586 4.948124 3.901756 33 H 2.715942 5.718953 5.838360 4.619197 4.913459 34 H 4.073434 7.973548 7.476432 6.898065 7.292018 35 H 2.951783 7.021282 6.327200 5.719151 6.939097 36 H 3.707022 7.539033 6.714411 6.514707 7.297882 37 H 4.345431 6.858819 6.448371 6.567179 5.795706 38 H 4.268446 6.166144 6.211281 6.081392 4.497277 39 H 4.735066 7.507524 7.371758 7.090341 5.997422 40 H 6.419778 8.120514 6.421076 7.404988 9.625039 41 H 6.611825 7.479473 5.814816 7.138638 9.055872 42 H 6.728122 8.356344 6.768839 7.901288 9.492393 26 27 28 29 30 26 H 0.000000 27 H 1.757886 0.000000 28 H 4.219078 3.506428 0.000000 29 H 4.378235 3.269133 1.749826 0.000000 30 H 4.903413 4.360940 1.748786 1.758119 0.000000 31 H 4.188435 4.192417 7.043119 6.087563 6.993060 32 H 2.513602 2.580740 5.695627 5.038474 5.963347 33 H 3.285151 3.950130 6.494338 5.868835 6.389411 34 H 6.089209 5.925892 7.721540 6.419424 7.033574 35 H 5.684573 5.911720 7.297529 6.248714 6.439625 36 H 6.357004 6.111488 7.072320 5.722737 6.051235 37 H 5.489041 4.394638 5.179995 3.500503 4.618545 38 H 4.252114 2.908708 4.568763 3.136955 4.610701 39 H 5.365539 4.335986 6.201487 4.681829 5.961228 40 H 9.411578 9.418217 7.875937 7.294717 6.145217 41 H 9.165285 9.037470 6.905874 6.533888 5.198310 42 H 9.467350 9.146146 7.410253 6.621946 5.672067 31 32 33 34 35 31 H 0.000000 32 H 1.747811 0.000000 33 H 1.748646 1.755358 0.000000 34 H 2.813821 4.108202 3.443379 0.000000 35 H 3.425722 4.276528 3.104905 1.749697 0.000000 36 H 4.108343 4.913492 4.287358 1.746397 1.754172 37 H 4.325890 4.352732 4.926868 3.701046 4.329101 38 H 3.691623 3.206424 4.330340 4.296998 4.908117 39 H 3.142857 3.550697 4.282080 3.101637 4.247293 40 H 9.534109 9.521685 8.834114 7.763625 6.650172 41 H 9.919555 9.622373 9.204437 8.491137 7.463504 42 H 9.516194 9.477032 9.074655 7.721050 6.943174 36 37 38 39 40 36 H 0.000000 37 H 3.211891 0.000000 38 H 4.342179 1.750986 0.000000 39 H 3.504420 1.747671 1.747915 0.000000 40 H 6.092908 7.309032 8.532567 8.704347 0.000000 41 H 6.830089 7.285322 8.356886 8.850829 1.774907 42 H 5.983593 6.562554 7.912424 8.120236 1.763000 41 42 41 H 0.000000 42 H 1.762525 0.000000 Interatomic angles: C1-C2-N3=121.6249 C2-N3-C4=119.42 N3-C4-C5=121.3287 C2-C1-C6=120.8464 C1-C6-C7=124.1211 C6-C7-Si8=105.6391 C7-Si8-C9=109.1193 C7-Si8-C10=112.6429 C9-Si8-C10=107.209 C7-Si8-C11=108.9195 C9-Si8-C11=108.81 C10-Si8-C11=110.0614 C6-C7-Si12=117.7935 Si8-C7-Si12=122.8342 C7-Si12-C13=108.1914 C7-Si12-C14=109.7239 C13-Si12-C14=105.7235 C7-Si12-C15=112.5618 C13-Si12-C15=110.9237 C14-Si12-C15=109.4821 C2-N3-C16=121.1679 C4-N3-C16=119.4069 C2-C1-H17=118.1372 C6-C1-H17=121.0049 C1-C2-H18=121.4919 N3-C2-H18=116.8793 N3-C4-H19=116.5966 C5-C4-H19=122.0716 C4-C5-H20=118.7512 C6-C7-H21=107.9136 Si8-C7-H21=104.2915 Si12-C7-H21= 96.1155 Si8-C9-H22=108.7086 Si8-C9-H23=113.3855 H22-C9-H23=106.6271 Si8-C9-H24=112.488 H22-C9-H24=106.8015 H23-C9-H24=108.4641 Si8-C10-H25=107.8363 Si8-C10-H26=112.2091 H25-C10-H26=107.0526 Si8-C10-H27=114.174 H25-C10-H27=107.0764 H26-C10-H27=108.1391 Si8-C11-H28=109.2703 Si8-C11-H29=113.0191 H28-C11-H29=107.1664 Si8-C11-H30=112.1547 H28-C11-H30=106.9673 H29-C11-H30=107.971 Si12-C13-H31=108.8553 Si12-C13-H32=114.5778 H31-C13-H32=107.1998 Si12-C13-H33=111.1347 H31-C13-H33=106.8563 H32-C13-H33=107.8747 Si12-C14-H34=108.9373 Si12-C14-H35=110.7499 H34-C14-H35=106.9586 Si12-C14-H36=115.3328 H34-C14-H36=106.8909 H35-C14-H36=107.5937 Si12-C15-H37=113.7719 Si12-C15-H38=112.9463 H37-C15-H38=107.3403 Si12-C15-H39=108.5646 H37-C15-H39=106.8447 H38-C15-H39=106.9972 N3-C16-H40=109.0794 N3-C16-H41=109.0326 H40-C16-H41=110.6244 N3-C16-H42=108.8414 H40-C16-H42=109.6317 H41-C16-H42=109.6007 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.426612 -0.898724 0.713026 2 6 0 -2.785986 -0.950422 0.829264 3 7 0 -3.588624 -0.239604 0.022556 4 6 0 -3.044330 0.538585 -0.935248 5 6 0 -1.696663 0.629724 -1.090912 6 6 0 -0.818152 -0.072801 -0.241036 7 6 0 0.666233 -0.002146 -0.471923 8 14 0 1.214522 1.789296 0.140387 9 6 0 0.622967 3.076857 -1.106773 10 6 0 3.079650 1.966523 0.279966 11 6 0 0.406175 2.139627 1.804289 12 14 0 1.709780 -1.593945 -0.125743 13 6 0 3.367736 -1.409985 -0.995524 14 6 0 0.875027 -3.090656 -0.925084 15 6 0 1.947999 -1.916240 1.716386 16 6 0 -5.075927 -0.309056 0.154473 17 1 0 -0.842678 -1.488304 1.380581 18 1 0 -3.260673 -1.568686 1.560437 19 1 0 -3.726055 1.067596 -1.567144 20 1 0 -1.310688 1.237864 -1.879001 21 1 0 0.837733 0.017260 -1.549201 22 1 0 1.114325 4.023914 -0.890596 23 1 0 -0.445953 3.263442 -1.059610 24 1 0 0.882233 2.814444 -2.130754 25 1 0 3.295761 2.990221 0.582126 26 1 0 3.580067 1.802445 -0.670442 27 1 0 3.533738 1.314180 1.017637 28 1 0 0.749219 3.104017 2.174347 29 1 0 0.652783 1.400024 2.560349 30 1 0 -0.677398 2.195304 1.730208 31 1 0 3.890588 -2.364295 -0.961716 32 1 0 4.025516 -0.668862 -0.559042 33 1 0 3.233978 -1.160379 -2.046711 34 1 0 1.558592 -3.937248 -0.889585 35 1 0 0.662058 -2.898347 -1.975105 36 1 0 -0.049621 -3.412056 -0.456310 37 1 0 1.017587 -2.068332 2.258781 38 1 0 2.489140 -1.120232 2.218901 39 1 0 2.535161 -2.825103 1.836144 40 1 0 -5.493946 -0.693850 -0.763252 41 1 0 -5.457446 0.679096 0.361017 42 1 0 -5.322583 -0.969516 0.969611 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5388705 0.3094397 0.2365111 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1419.5788331190 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.66974481 A.U. after 16 cycles Convg = 0.6328D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000521949 -0.009563791 -0.001625403 2 6 0.000036068 0.000103804 0.000348600 3 7 0.000395267 -0.000113855 -0.000307372 4 6 -0.000204556 -0.000199249 0.000548788 5 6 -0.000350849 -0.000689800 -0.000437508 6 6 0.003100710 0.022312385 0.002406578 7 6 -0.000471426 -0.003031247 -0.002934060 8 14 -0.006433133 0.002126201 -0.004466101 9 6 -0.000287899 0.000850693 0.000688310 10 6 0.000847150 0.000507047 0.000419725 11 6 0.000841693 0.000173623 0.000534311 12 14 -0.006401493 -0.006186826 0.000307648 13 6 0.000919406 0.000024433 0.001090300 14 6 0.002544794 -0.001422946 0.001519508 15 6 -0.000886341 0.001740914 -0.001080150 16 6 -0.000255180 0.000016420 0.000093337 17 1 -0.000463290 0.000409191 -0.000983196 18 1 -0.000005468 -0.000006426 0.000056432 19 1 -0.000015233 0.000106142 -0.000007660 20 1 -0.000052707 0.000031907 -0.000055277 21 1 0.010606230 -0.004191442 0.005596915 22 1 -0.000313076 0.000026389 -0.000100347 23 1 0.000099479 0.000014510 0.000087133 24 1 -0.000003133 -0.000006116 0.000071398 25 1 -0.000144278 -0.000016543 -0.000480064 26 1 -0.000051688 0.000185619 -0.000190461 27 1 -0.001554533 0.000689513 0.000474523 28 1 -0.000106443 0.000025390 -0.000010029 29 1 -0.000895242 0.000804149 -0.000602119 30 1 -0.000287769 -0.000209236 0.000044615 31 1 0.000044149 -0.000063764 0.000218121 32 1 -0.000106192 -0.001554368 0.000058251 33 1 0.000211945 0.000167306 -0.000655818 34 1 0.000155061 -0.000558285 -0.000295516 35 1 -0.000054411 0.000695364 0.000070003 36 1 -0.000087427 -0.001730150 0.000938125 37 1 -0.000226437 0.000376683 -0.000678385 38 1 0.001318935 -0.001088386 -0.000670771 39 1 -0.001035599 -0.000700628 0.000045571 40 1 0.000074996 -0.000047620 -0.000035454 41 1 0.000029860 0.000012683 0.000043736 42 1 -0.000009990 -0.000019689 -0.000046238 ------------------------------------------------------------------- Cartesian Forces: Max 0.022312385 RMS 0.002782385 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000201( 1) 3 N 2 -0.000438( 2) 1 -0.001328( 42) 4 C 3 -0.000575( 3) 2 -0.001894( 43) 1 -0.003090( 82) 0 5 C 4 0.000478( 4) 3 -0.001254( 44) 2 -0.001437( 83) 0 6 C 1 -0.000292( 5) 2 0.000784( 45) 3 -0.004238( 84) 0 7 C 6 -0.000566( 6) 1 -0.006641( 46) 2 -0.003022( 85) 0 8 Si 7 -0.006359( 7) 6 0.023495( 47) 1 0.027359( 86) 0 9 C 8 -0.000393( 8) 7 -0.003298( 48) 6 0.001352( 87) 0 10 C 8 -0.000344( 9) 7 -0.007984( 49) 6 -0.002758( 88) 0 11 C 8 -0.000344( 10) 7 -0.003668( 50) 6 0.003105( 89) 0 12 Si 7 -0.002977( 11) 6 -0.000827( 51) 1 -0.029202( 90) 0 13 C 12 -0.000583( 12) 7 -0.005776( 52) 6 0.004658( 91) 0 14 C 12 -0.002098( 13) 7 -0.013527( 53) 6 -0.005731( 92) 0 15 C 12 0.000636( 14) 7 0.003297( 54) 6 -0.007217( 93) 0 16 C 3 0.000056( 15) 2 -0.000487( 55) 1 -0.000025( 94) 0 17 H 1 0.000873( 16) 2 0.001304( 56) 3 0.000723( 95) 0 18 H 2 0.000034( 17) 1 0.000092( 57) 6 0.000011( 96) 0 19 H 4 -0.000015( 18) 3 -0.000005( 58) 2 -0.000192( 97) 0 20 H 5 -0.000022( 19) 4 0.000146( 59) 3 -0.000061( 98) 0 21 H 7 0.003967( 20) 6 -0.013736( 60) 1 0.019741( 99) 0 22 H 9 -0.000091( 21) 8 -0.000651( 61) 7 0.000039( 100) 0 23 H 9 0.000100( 22) 8 0.000169( 62) 7 -0.000058( 101) 0 24 H 9 -0.000028( 23) 8 0.000055( 63) 7 0.000114( 102) 0 25 H 10 0.000061( 24) 8 0.001014( 64) 7 0.000138( 103) 0 26 H 10 0.000197( 25) 8 0.000200( 65) 7 -0.000300( 104) 0 27 H 10 0.001310( 26) 8 -0.002188( 66) 7 0.000954( 105) 0 28 H 11 -0.000050( 27) 8 0.000105( 67) 7 -0.000162( 106) 0 29 H 11 0.001021( 28) 8 -0.001792( 68) 7 -0.000154( 107) 0 30 H 11 -0.000013( 29) 8 0.000712( 69) 7 0.000174( 108) 0 31 H 13 -0.000165( 30) 12 -0.000316( 70) 7 0.000102( 109) 0 32 H 13 0.001198( 31) 12 -0.002025( 71) 7 -0.000244( 110) 0 33 H 13 0.000244( 32) 12 0.001368( 72) 7 -0.000064( 111) 0 34 H 14 -0.000225( 33) 12 -0.001249( 73) 7 -0.000116( 112) 0 35 H 14 0.000304( 34) 12 0.001207( 74) 7 0.000450( 113) 0 36 H 14 0.000933( 35) 12 -0.003441( 75) 7 0.000822( 114) 0 37 H 15 -0.000594( 36) 12 0.000605( 76) 7 0.000869( 115) 0 38 H 15 0.001376( 37) 12 -0.002454( 77) 7 0.000427( 116) 0 39 H 15 0.000285( 38) 12 0.002505( 78) 7 -0.000070( 117) 0 40 H 16 -0.000017( 39) 3 -0.000066( 79) 2 -0.000170( 118) 0 41 H 16 0.000019( 40) 3 0.000081( 80) 2 0.000062( 119) 0 42 H 16 -0.000005( 41) 3 -0.000096( 81) 2 0.000037( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.029202090 RMS 0.005317590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 130 on scan point 22 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00052 0.00197 0.00281 0.00382 0.00686 Eigenvalues --- 0.00736 0.01733 0.03628 0.04007 0.04209 Eigenvalues --- 0.05790 0.06582 0.07852 0.07980 0.08122 Eigenvalues --- 0.08216 0.08314 0.08392 0.08675 0.08908 Eigenvalues --- 0.09217 0.09308 0.09580 0.09821 0.10096 Eigenvalues --- 0.10715 0.11782 0.13081 0.13747 0.16300 Eigenvalues --- 0.17362 0.17804 0.18323 0.18517 0.18757 Eigenvalues --- 0.18962 0.19585 0.19911 0.20059 0.20240 Eigenvalues --- 0.20681 0.21808 0.22050 0.22862 0.23281 Eigenvalues --- 0.23698 0.24517 0.27168 0.28438 0.29527 Eigenvalues --- 0.30021 0.30197 0.30382 0.30749 0.31210 Eigenvalues --- 0.31720 0.31769 0.32029 0.32518 0.32728 Eigenvalues --- 0.33157 0.33342 0.33401 0.33732 0.33928 Eigenvalues --- 0.34151 0.34240 0.34748 0.35120 0.35187 Eigenvalues --- 0.35687 0.36403 0.36588 0.37478 0.37623 Eigenvalues --- 0.38191 0.38397 0.38413 0.38430 0.38467 Eigenvalues --- 0.38500 0.38530 0.38568 0.38626 0.38640 Eigenvalues --- 0.38698 0.38872 0.39138 0.39290 0.39428 Eigenvalues --- 0.39563 0.39966 0.40221 0.40628 0.40829 Eigenvalues --- 0.41177 0.41256 0.41309 0.41397 0.41609 Eigenvalues --- 0.43432 0.44789 0.46918 0.47276 0.49136 Eigenvalues --- 0.51277 0.51789 0.54071 0.56294 0.58231 Eigenvalues --- 0.61628 0.68759 0.74477 0.79353 0.83961 Eigenvalues --- 1.16348 2.15748 3.50446 24.157781000.00000 RFO step: Lambda=-1.00535199D-02. Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.58007 0.00020 0.00000 -0.00125 -0.00125 2.57882 r2 2.53552 -0.00044 0.00000 0.00212 0.00212 2.53765 r3 2.54883 -0.00057 0.00000 -0.00009 -0.00009 2.54874 r4 2.56943 0.00048 0.00000 0.00053 0.00053 2.56996 r5 2.64737 -0.00029 0.00000 0.00047 0.00047 2.64785 r6 2.84195 -0.00057 0.00000 -0.00848 -0.00848 2.83347 r7 3.72463 -0.00636 0.00000 -0.01211 -0.01211 3.71253 r8 3.56711 -0.00039 0.00000 -0.00350 -0.00350 3.56361 r9 3.55027 -0.00034 0.00000 -0.00258 -0.00258 3.54769 r10 3.55787 -0.00034 0.00000 -0.00100 -0.00100 3.55687 r11 3.65585 -0.00298 0.00000 -0.00575 -0.00575 3.65011 r12 3.55509 -0.00058 0.00000 -0.00223 -0.00223 3.55286 r13 3.57348 -0.00210 0.00000 -0.00554 -0.00554 3.56794 r14 3.56255 0.00064 0.00000 0.00089 0.00089 3.56344 r15 2.82468 0.00006 0.00000 -0.00007 -0.00007 2.82461 r16 2.01255 0.00087 0.00000 0.00133 0.00133 2.01388 r17 2.01962 0.00003 0.00000 0.00009 0.00009 2.01971 r18 2.02112 -0.00001 0.00000 -0.00006 -0.00006 2.02106 r19 2.01758 -0.00002 0.00000 0.00174 0.00174 2.01932 r20 2.06172 0.00397 0.00000 0.00266 0.00266 2.06438 r21 2.05718 -0.00009 0.00000 -0.00008 -0.00008 2.05710 r22 2.05244 0.00010 0.00000 0.00031 0.00031 2.05275 r23 2.05678 -0.00003 0.00000 0.00003 0.00003 2.05681 r24 2.05795 0.00006 0.00000 0.00004 0.00004 2.05799 r25 2.05330 0.00020 0.00000 0.00033 0.00033 2.05364 r26 2.04920 0.00131 0.00000 -0.00001 -0.00001 2.04920 r27 2.05683 -0.00005 0.00000 -0.00023 -0.00023 2.05660 r28 2.05229 0.00102 0.00000 0.00081 0.00081 2.05310 r29 2.05513 -0.00001 0.00000 0.00062 0.00062 2.05575 r30 2.05731 -0.00016 0.00000 0.00039 0.00039 2.05770 r31 2.04619 0.00120 0.00000 0.00146 0.00146 2.04765 r32 2.05728 0.00024 0.00000 -0.00041 -0.00041 2.05686 r33 2.05732 -0.00023 0.00000 -0.00010 -0.00010 2.05722 r34 2.05701 0.00030 0.00000 -0.00046 -0.00046 2.05655 r35 2.05104 0.00093 0.00000 0.00212 0.00212 2.05316 r36 2.05537 -0.00059 0.00000 -0.00096 -0.00096 2.05440 r37 2.05188 0.00138 0.00000 0.00037 0.00037 2.05226 r38 2.05723 0.00029 0.00000 0.00036 0.00036 2.05759 r39 2.03970 -0.00002 0.00000 -0.00004 -0.00004 2.03966 r40 2.03938 0.00002 0.00000 0.00014 0.00014 2.03952 r41 2.03661 0.00000 0.00000 -0.00005 -0.00005 2.03656 a1 2.12276 -0.00133 0.00000 -0.00001 -0.00001 2.12275 a2 2.08427 -0.00189 0.00000 0.00124 0.00124 2.08551 a3 2.11759 -0.00125 0.00000 -0.00043 -0.00043 2.11716 a4 2.10917 0.00078 0.00000 -0.00281 -0.00281 2.10635 a5 2.16632 -0.00664 0.00000 -0.00316 -0.00316 2.16316 a6 1.84375 0.02350 0.00000 -0.00420 -0.00420 1.83955 a7 1.90449 -0.00330 0.00000 -0.01507 -0.01507 1.88942 a8 1.96599 -0.00798 0.00000 0.00062 0.00062 1.96661 a9 1.90100 -0.00367 0.00000 -0.00638 -0.00638 1.89463 a10 2.05588 -0.00083 0.00000 -0.01459 -0.01459 2.04130 a11 1.88830 -0.00578 0.00000 -0.00406 -0.00406 1.88423 a12 1.91504 -0.01353 0.00000 -0.02509 -0.02509 1.88995 a13 1.96457 0.00330 0.00000 0.02060 0.02060 1.98517 a14 2.11478 -0.00049 0.00000 -0.00208 -0.00208 2.11270 a15 2.06188 0.00130 0.00000 0.00501 0.00501 2.06689 a16 2.12043 0.00009 0.00000 0.00093 0.00093 2.12137 a17 2.03499 0.00000 0.00000 0.00012 0.00012 2.03512 a18 2.07260 0.00015 0.00000 0.00405 0.00405 2.07665 a19 1.88345 -0.01374 0.00000 -0.00925 -0.00925 1.87419 a20 1.89732 -0.00065 0.00000 0.00621 0.00621 1.90353 a21 1.97895 0.00017 0.00000 -0.00923 -0.00923 1.96972 a22 1.96329 0.00006 0.00000 0.00006 0.00006 1.96334 a23 1.88210 0.00101 0.00000 0.00430 0.00430 1.88640 a24 1.95842 0.00020 0.00000 -0.00048 -0.00048 1.95794 a25 1.99271 -0.00219 0.00000 -0.00377 -0.00377 1.98894 a26 1.90713 0.00011 0.00000 0.00557 0.00557 1.91270 a27 1.97256 -0.00179 0.00000 -0.00048 -0.00048 1.97208 a28 1.95747 0.00071 0.00000 -0.00586 -0.00586 1.95160 a29 1.89988 -0.00032 0.00000 0.00143 0.00143 1.90131 a30 1.99976 -0.00202 0.00000 -0.00413 -0.00413 1.99563 a31 1.93967 0.00137 0.00000 0.00258 0.00258 1.94225 a32 1.90131 -0.00125 0.00000 0.00579 0.00579 1.90711 a33 1.93295 0.00121 0.00000 0.00070 0.00070 1.93365 a34 2.01294 -0.00344 0.00000 -0.01312 -0.01312 1.99982 a35 1.98570 0.00061 0.00000 0.00276 0.00276 1.98846 a36 1.97129 -0.00245 0.00000 -0.00440 -0.00440 1.96689 a37 1.89481 0.00251 0.00000 0.00307 0.00307 1.89788 a38 1.90380 -0.00007 0.00000 -0.00003 -0.00003 1.90376 a39 1.90298 0.00008 0.00000 0.00070 0.00070 1.90368 a40 1.89964 -0.00010 0.00000 -0.00010 -0.00010 1.89954 d1 0.00927 -0.00309 0.00000 -0.00238 -0.00238 0.00689 d2 -0.01318 -0.00144 0.00000 0.00394 0.00394 -0.00923 d3 0.02463 -0.00424 0.00000 -0.00722 -0.00722 0.01741 d4 3.18858 -0.00302 0.00000 -0.02577 -0.02577 3.16281 d6 5.00693 0.00135 0.00000 0.04260 0.04260 5.04953 d7 2.93104 -0.00276 0.00000 0.03755 0.03755 2.96859 d8 0.79470 0.00310 0.00000 0.02808 0.02808 0.82278 d10 2.82968 0.00466 0.00000 -0.01877 -0.01877 2.81091 d11 0.82450 -0.00573 0.00000 -0.02408 -0.02408 0.80042 d12 4.97519 -0.00722 0.00000 -0.01960 -0.01960 4.95559 d13 3.13630 -0.00002 0.00000 0.00158 0.00158 3.13788 d14 3.14495 0.00072 0.00000 -0.00260 -0.00260 3.14235 d15 3.15338 0.00001 0.00000 -0.00449 -0.00449 3.14889 d16 3.11747 -0.00019 0.00000 0.00515 0.00515 3.12263 d17 3.11371 -0.00006 0.00000 0.00799 0.00799 3.12170 d18 8.67907 0.01974 0.00000 0.19875 0.19875 8.87782 d19 3.36383 0.00004 0.00000 -0.02366 -0.02366 3.34017 d20 1.29741 -0.00006 0.00000 -0.02595 -0.02595 1.27146 d21 5.42447 0.00011 0.00000 -0.01884 -0.01884 5.40563 d22 3.10175 0.00014 0.00000 0.00263 0.00263 3.10438 d23 1.04833 -0.00030 0.00000 0.00029 0.00029 1.04862 d24 5.17612 0.00095 0.00000 0.00438 0.00438 5.18050 d25 3.08645 -0.00016 0.00000 -0.00250 -0.00250 3.08395 d26 1.00557 -0.00015 0.00000 -0.00583 -0.00583 0.99974 d27 5.15351 0.00017 0.00000 -0.00208 -0.00208 5.15143 d28 3.31870 0.00010 0.00000 -0.01486 -0.01486 3.30384 d29 1.22454 -0.00024 0.00000 -0.01304 -0.01304 1.21150 d30 5.36808 -0.00006 0.00000 -0.01292 -0.01292 5.35516 d31 2.95445 -0.00012 0.00000 0.01989 0.01989 2.97433 d32 0.90594 0.00045 0.00000 0.01370 0.01370 0.91964 d33 5.05148 0.00082 0.00000 0.01930 0.01930 5.07078 d34 1.06184 0.00087 0.00000 0.03108 0.03108 1.09292 d35 -1.07957 0.00043 0.00000 0.02859 0.02859 -1.05098 d36 3.13552 -0.00007 0.00000 0.02975 0.02975 3.16527 d37 -2.06678 -0.00017 0.00000 -0.02022 -0.02022 -2.08700 d38 2.10625 0.00006 0.00000 -0.01962 -0.01962 2.08663 d39 0.02030 0.00004 0.00000 -0.02043 -0.02043 -0.00012 d5 10.61803 0.02736 0.00000 0.18110 0.18110 10.79913 d9 6.80678 -0.02920 0.00000 0.00000 0.00000 6.80678 Item Value Threshold Converged? Maximum Force 0.027359 0.002500 NO RMS Force 0.004620 0.001667 NO Maximum Displacement 0.198750 0.010000 NO RMS Displacement 0.027093 0.006667 NO Predicted change in Energy=-5.469553D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.364651( 1) 3 3 N 2 1.342865( 2) 1 121.625( 42) 4 4 C 3 1.348737( 3) 2 119.491( 43) 1 0.395( 82) 0 5 5 C 4 1.359967( 4) 3 121.304( 44) 2 -0.529( 83) 0 6 6 C 1 1.401180( 5) 2 120.685( 45) 3 0.997( 84) 0 7 7 C 6 1.499410( 6) 1 123.940( 46) 2 181.216( 85) 0 8 8 Si 7 1.964585( 7) 6 105.398( 47) 1 618.745( 86) 0 9 9 C 8 1.885780( 8) 7 108.256( 48) 6 289.317( 87) 0 10 10 C 8 1.877358( 9) 7 112.678( 49) 6 170.088( 88) 0 11 11 C 8 1.882213( 10) 7 108.554( 50) 6 47.142( 89) 0 12 12 Si 7 1.931554( 11) 6 116.958( 51) 1 390.000( 90) 0 13 13 C 12 1.880091( 12) 7 107.959( 52) 6 161.053( 91) 0 14 14 C 12 1.888073( 13) 7 108.286( 53) 6 45.861( 92) 0 15 15 C 12 1.885692( 14) 7 113.742( 54) 6 283.934( 93) 0 16 16 C 3 1.494719( 15) 2 121.049( 55) 1 179.787( 94) 0 17 17 H 1 1.065699( 16) 2 118.424( 56) 3 180.043( 95) 0 18 18 H 2 1.068783( 17) 1 121.545( 57) 6 180.418( 96) 0 19 19 H 4 1.069499( 18) 3 116.604( 58) 2 178.913( 97) 0 20 20 H 5 1.068580( 19) 4 118.983( 59) 3 178.860( 98) 0 21 21 H 7 1.092423( 20) 6 107.383( 60) 1 508.662( 99) 0 22 22 H 9 1.088572( 21) 8 109.064( 61) 7 191.378(100) 0 23 23 H 9 1.086270( 22) 8 112.857( 62) 7 72.849(101) 0 24 24 H 9 1.088415( 23) 8 112.491( 63) 7 309.720(102) 0 25 25 H 10 1.089040( 24) 8 108.083( 64) 7 177.868(103) 0 26 26 H 10 1.086738( 25) 8 112.181( 65) 7 60.082(104) 0 27 27 H 10 1.084388( 26) 8 113.958( 66) 7 296.821(105) 0 28 28 H 11 1.088304( 27) 8 109.589( 67) 7 176.697(106) 0 29 29 H 11 1.086454( 28) 8 112.992( 68) 7 57.281(107) 0 30 30 H 11 1.087855( 29) 8 111.819( 69) 7 295.155(108) 0 31 31 H 13 1.088887( 30) 12 108.937( 70) 7 189.296(109) 0 32 32 H 13 1.083570( 31) 12 114.341( 71) 7 69.414(110) 0 33 33 H 13 1.088445( 32) 12 111.283( 72) 7 306.828(111) 0 34 34 H 14 1.088634( 33) 12 109.269( 73) 7 170.417(112) 0 35 35 H 14 1.088278( 34) 12 110.790( 74) 7 52.691(113) 0 36 36 H 14 1.086488( 35) 12 114.581( 75) 7 290.534(114) 0 37 37 H 15 1.087144( 36) 12 113.930( 76) 7 62.620(115) 0 38 38 H 15 1.086008( 37) 12 112.694( 77) 7 -60.217(116) 0 39 39 H 15 1.088829( 38) 12 108.741( 78) 7 181.356(117) 0 40 40 H 16 1.079344( 39) 3 109.077( 79) 2 -119.576(118) 0 41 41 H 16 1.079266( 40) 3 109.073( 80) 2 119.555(119) 0 42 42 H 16 1.077700( 41) 3 108.836( 81) 2 -0.007(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.364651 3 7 0 1.143453 0.000000 2.068782 4 6 0 2.324387 0.008086 1.417306 5 6 0 2.381850 0.005533 0.058556 6 6 0 1.204810 -0.020974 -0.715051 7 6 0 1.290531 0.003932 -2.211801 8 14 0 1.636851 -1.854790 -2.745475 9 6 0 3.398098 -2.297026 -2.236946 10 6 0 1.489292 -2.115205 -4.598820 11 6 0 0.441925 -2.976282 -1.819660 12 14 0 -0.123087 0.922397 -3.154673 13 6 0 0.494763 1.314603 -4.886486 14 6 0 -0.428013 2.577510 -2.298845 15 6 0 -1.737006 -0.049373 -3.236907 16 6 0 1.128440 0.004755 3.563418 17 1 0 -0.937225 0.000711 -0.507271 18 1 0 -0.910799 0.009206 1.923810 19 1 0 3.205516 0.025852 2.023214 20 1 0 3.337282 0.030782 -0.419330 21 1 0 2.213121 0.525235 -2.477244 22 1 0 3.674810 -3.242871 -2.699329 23 1 0 3.507197 -2.428137 -1.164151 24 1 0 4.125357 -1.558791 -2.569737 25 1 0 1.731763 -3.154778 -4.814462 26 1 0 2.191961 -1.501860 -5.156551 27 1 0 0.495475 -1.930984 -4.991614 28 1 0 0.579649 -4.005187 -2.146452 29 1 0 -0.599922 -2.721626 -1.993119 30 1 0 0.618751 -2.957302 -0.746440 31 1 0 -0.220553 1.973622 -5.376069 32 1 0 0.618969 0.446923 -5.523532 33 1 0 1.443946 1.846443 -4.856301 34 1 0 -1.097051 3.180343 -2.910487 35 1 0 0.500403 3.135857 -2.195687 36 1 0 -0.879387 2.500454 -1.313564 37 1 0 -2.183564 -0.245641 -2.265338 38 1 0 -1.626392 -1.003208 -3.744230 39 1 0 -2.465255 0.529191 -3.803004 40 1 0 1.630084 0.892054 3.918433 41 1 0 1.626280 -0.882375 3.923932 42 1 0 0.105012 0.007942 3.901090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364651 0.000000 3 N 2.363756 1.342865 0.000000 4 C 2.722424 2.324997 1.348737 0.000000 5 C 2.382576 2.716454 2.361073 1.359967 0.000000 6 C 1.401180 2.403573 2.784588 2.408576 1.408755 7 C 2.560771 3.802169 4.283111 3.773498 2.519027 8 Si 3.695560 4.797152 5.182737 4.612132 3.446508 9 C 4.671973 5.458471 5.375784 4.451961 3.406446 10 C 5.276478 6.500389 7.003614 6.434245 5.194741 11 C 3.516350 4.381026 4.946754 4.788326 4.022714 12 Si 3.289062 4.614136 5.453386 5.265841 4.176145 13 C 5.084360 6.407003 7.108075 6.692705 5.452357 14 C 3.480150 4.499773 5.309354 5.290314 4.479703 15 C 3.673853 4.918736 6.037368 6.177371 5.275231 16 C 3.737826 2.471432 1.494719 2.456847 3.722243 17 H 1.065699 2.093438 3.311385 3.787105 3.366963 18 H 2.128540 1.068783 2.059382 3.274595 3.784272 19 H 3.790698 3.272569 2.062728 1.069499 2.130427 20 H 3.363664 3.784308 3.317308 2.097546 1.068580 21 H 3.363111 4.464743 4.699618 3.930310 2.594001 22 H 5.595250 6.366818 6.297529 5.416553 4.453067 23 H 4.421711 4.958943 4.683480 3.741409 2.946892 24 H 5.104111 5.909975 5.730396 4.647054 3.520633 25 H 6.010879 7.150738 7.594589 7.013547 5.844355 26 H 5.800887 7.041757 7.453884 6.746337 5.431909 27 H 5.374980 6.661554 7.348317 6.941121 5.728239 28 H 4.580914 5.357738 5.841883 5.643655 4.918929 29 H 3.426321 4.363687 5.190919 5.256796 4.531857 30 H 3.112179 3.685810 4.116603 4.047779 3.540470 31 H 5.731138 7.027170 7.821860 7.515982 6.338850 32 H 5.576044 6.930363 7.623520 7.160744 5.870458 33 H 5.392401 6.647900 7.173313 6.596429 5.331457 34 H 4.448487 5.440120 6.318826 6.363901 5.567529 35 H 3.860705 4.770744 5.332242 5.115034 4.291896 36 H 2.958216 3.768080 4.667378 4.892209 4.329319 37 H 3.155955 4.243243 5.469368 5.826480 5.128994 38 H 4.203669 5.454562 6.516869 6.578208 5.616470 39 H 4.562934 5.749972 6.912358 7.103792 6.219348 40 H 4.336710 3.158281 2.110398 2.742097 4.031095 41 H 4.338273 3.158052 2.110282 2.750173 4.037376 42 H 3.902511 2.538625 2.106128 3.330887 4.466437 6 7 8 9 10 6 C 0.000000 7 C 1.499410 0.000000 8 Si 2.769868 1.964585 0.000000 9 C 3.508147 3.120398 1.885780 0.000000 10 C 4.421583 3.198141 1.877358 3.042211 0.000000 11 C 3.245921 3.123393 1.882213 3.061776 3.092274 12 Si 2.933431 1.931554 3.313246 4.858565 3.729926 13 C 4.437207 3.083026 3.991660 5.337910 3.582655 14 C 3.453497 3.095848 4.910034 6.197102 5.566643 15 C 3.874899 3.196821 3.857972 5.693958 4.065891 16 C 4.279227 5.777493 6.596857 6.640314 8.440768 17 H 2.152198 2.805055 3.883080 5.202538 5.206328 18 H 3.382351 4.684993 5.636242 6.418504 7.267617 19 H 3.391623 4.647902 5.360776 4.856111 7.168045 20 H 2.153501 2.720820 3.443516 2.954001 5.048610 21 H 2.102465 1.092423 2.463444 3.070354 3.463659 22 H 4.518726 4.057610 2.466206 1.088572 3.107440 23 H 3.361118 3.453424 2.515454 1.086270 3.995850 24 H 3.786072 3.256756 2.512202 1.088415 3.372775 25 H 5.186866 4.116550 2.445339 3.186848 1.089040 26 H 4.784811 3.428052 2.499198 3.257476 1.086738 27 H 4.737118 3.478991 2.520652 4.018383 1.084388 28 H 4.279450 4.072181 2.469962 3.296917 3.227010 29 H 3.490564 3.324199 2.514080 4.027890 3.394442 30 H 2.994407 3.371569 2.499641 3.222165 4.038292 31 H 5.266418 4.021896 5.002671 6.417723 4.499576 32 H 4.866583 3.408050 3.748542 5.104358 2.859554 33 H 4.549108 3.226726 4.265199 5.277127 3.970265 34 H 4.512974 4.034637 5.731842 7.117696 6.130454 35 H 3.557253 3.230095 5.147848 6.157480 5.858890 36 H 3.325612 3.427535 5.229721 6.493484 6.140672 37 H 3.732954 3.483460 4.173184 5.946759 4.736061 38 H 4.261035 3.445448 3.517309 5.402904 3.416774 39 H 4.827786 4.112634 4.860968 6.694696 4.823339 40 H 4.741693 6.203533 7.207835 7.154356 9.033661 41 H 4.737068 6.208501 6.739933 6.564831 8.612545 42 H 4.745434 6.226789 7.070582 7.337083 8.869749 11 12 13 14 15 11 C 0.000000 12 Si 4.159471 0.000000 13 C 5.274458 1.880091 0.000000 14 C 5.641899 1.888073 3.023630 0.000000 15 C 3.914477 1.885692 3.092302 3.081223 0.000000 16 C 6.191560 6.895007 8.574271 6.588455 7.379575 17 H 3.533682 2.919086 4.791078 3.179455 2.844832 18 H 4.975597 5.219712 7.075295 4.965892 5.226762 19 H 5.605169 6.220442 7.533460 6.196264 7.218244 20 H 4.403005 4.500137 5.448265 4.918928 5.804615 21 H 3.978715 2.464653 3.062728 3.349515 4.063344 22 H 3.361016 5.655159 5.972179 7.132348 6.306756 23 H 3.182145 5.326089 6.077717 6.467605 6.120172 24 H 4.017408 4.954566 5.177348 6.157561 6.090218 25 H 3.265636 4.776895 4.637966 6.622091 4.915748 26 H 4.046157 3.904355 3.299376 5.627789 4.607769 27 H 3.340180 3.449458 3.247290 5.332013 3.406381 28 H 1.088304 5.078527 5.984577 6.661119 4.712159 29 H 1.086454 3.854281 5.085376 5.310731 3.159257 30 H 1.087855 4.626227 5.950170 5.842929 4.495338 31 H 6.130943 2.459506 1.088887 3.142773 3.311820 32 H 5.046617 2.527492 1.083570 4.004270 3.320479 33 H 5.786528 2.490982 1.088445 3.252579 4.041659 34 H 6.439129 2.471144 3.149513 1.088634 3.308649 35 H 6.123974 2.491545 3.249215 1.088278 4.029371 36 H 5.656557 2.540066 4.007531 1.086488 3.307020 37 H 3.814214 2.529979 4.059337 3.324645 1.087144 38 H 3.446002 2.513058 3.343096 4.043117 1.086008 39 H 4.967262 2.461848 3.248464 3.257063 1.088829 40 H 7.021500 7.287205 8.887863 6.762476 7.963823 41 H 6.227038 7.511600 9.150438 7.410390 7.955074 42 H 6.461121 7.118430 8.892737 6.732458 7.372063 16 17 18 19 20 16 C 0.000000 17 H 4.564810 0.000000 18 H 2.616644 2.431239 0.000000 19 H 2.585908 4.854512 4.117548 0.000000 20 H 4.554332 4.275517 4.851490 2.446100 0.000000 21 H 6.159304 3.752412 5.421663 4.635553 2.396504 22 H 7.500205 6.049530 7.278546 5.762569 4.003640 23 H 5.824719 5.107218 5.915643 4.033902 2.574862 24 H 7.002984 5.684677 6.929174 4.944936 2.787841 25 H 8.974158 5.969296 7.899255 7.683889 5.660625 26 H 8.912846 5.802183 7.876671 7.410143 5.109013 27 H 8.794106 5.088557 7.318814 7.770543 5.729762 28 H 6.998816 4.586397 5.907945 6.366362 5.184259 29 H 6.426156 3.119717 4.785020 6.177452 5.055109 30 H 5.254373 3.350836 4.274333 4.823022 4.052907 31 H 9.252602 5.301999 7.591020 8.383384 6.403286 32 H 9.111956 5.271027 7.615424 7.988798 5.797869 33 H 8.624559 5.290630 7.408790 7.331126 5.154421 34 H 7.546430 3.988866 5.784568 7.266657 5.982383 35 H 6.585250 3.840139 5.360754 5.898210 4.565612 36 H 5.834795 2.627199 4.085082 5.826163 4.967819 37 H 6.708686 2.169067 4.385640 6.892573 5.827855 38 H 7.874440 3.458426 5.802046 7.594057 6.063180 39 H 8.213029 3.670971 5.956770 8.145907 6.735510 40 H 1.079344 5.193498 3.348735 2.612308 4.740517 41 H 1.079266 5.194897 3.351444 2.632792 4.756607 42 H 1.077700 4.529896 2.222951 3.624895 5.395750 21 22 23 24 25 21 H 0.000000 22 H 4.047775 0.000000 23 H 3.481559 1.746041 0.000000 24 H 2.829906 1.748117 1.764528 0.000000 25 H 4.385976 2.873496 4.123705 3.649008 0.000000 26 H 3.359799 3.356769 4.304311 3.229995 1.749556 27 H 3.912209 4.133254 4.895621 4.379505 1.748560 28 H 4.827254 3.235247 3.467353 4.328518 3.028009 29 H 4.323157 4.363916 4.200208 4.900299 3.685695 30 H 4.203066 3.637970 2.966078 4.192438 4.222155 31 H 4.052626 7.039218 7.142258 6.264214 5.516106 32 H 3.439088 5.561373 5.967582 5.004254 3.835797 33 H 2.827920 5.960738 6.013403 4.900404 5.009671 34 H 4.265505 8.004557 7.463501 7.060386 7.194517 35 H 3.134968 7.142736 6.408034 5.943057 6.924328 36 H 3.849577 7.459681 6.599656 6.565280 7.145351 37 H 4.468780 6.594868 6.193599 6.451319 5.503716 38 H 4.322412 5.848987 5.919541 5.896671 4.129389 39 H 4.862598 7.290196 7.167951 7.022591 5.675354 40 H 6.432665 8.066802 6.354517 7.370847 9.625521 41 H 6.580335 7.323661 5.640551 6.990756 9.029644 42 H 6.737571 8.177822 6.570084 7.777495 9.413286 26 27 28 29 30 26 H 0.000000 27 H 1.757673 0.000000 28 H 4.234016 3.521981 0.000000 29 H 4.392009 3.288766 1.749979 0.000000 30 H 4.903303 4.369213 1.749178 1.759236 0.000000 31 H 4.236436 3.988290 6.842288 5.799450 6.815563 32 H 2.531153 2.439801 5.588157 4.897878 5.865949 33 H 3.443953 3.897033 6.506294 5.765627 6.375568 34 H 6.146985 5.743945 7.418013 5.993491 6.730361 35 H 5.756432 5.787065 7.141653 5.963376 6.264256 36 H 6.341944 5.920807 6.719067 5.273520 5.687983 37 H 5.392812 4.177345 4.667298 2.951699 4.184869 38 H 4.101600 2.630410 4.053565 2.659510 4.224440 39 H 5.258034 4.028794 5.707555 4.162087 5.568600 40 H 9.402227 9.415191 7.865699 7.278603 6.131997 41 H 9.119152 9.047943 6.906298 6.584095 5.208917 42 H 9.416779 9.109999 7.273462 6.533695 5.536798 31 32 33 34 35 31 H 0.000000 32 H 1.748529 0.000000 33 H 1.748396 1.756258 0.000000 34 H 2.881582 4.152628 3.467297 0.000000 35 H 3.461993 4.280068 3.103503 1.750651 0.000000 36 H 4.149164 4.917916 4.286793 1.749226 1.756615 37 H 4.295950 4.353121 4.924300 3.651588 4.317761 38 H 3.674343 3.210987 4.334072 4.298538 4.904396 39 H 3.098322 3.532623 4.257516 3.114029 4.263016 40 H 9.538470 9.506377 8.828447 7.701148 6.610090 41 H 9.902400 9.593555 9.196314 8.404255 7.406991 42 H 9.488707 9.448829 9.047913 7.609643 6.863736 36 37 38 39 40 36 H 0.000000 37 H 3.185560 0.000000 38 H 4.329181 1.752561 0.000000 39 H 3.549390 1.744744 1.747968 0.000000 40 H 6.021477 7.353726 8.538915 8.747804 0.000000 41 H 6.719618 7.295712 8.330378 8.856564 1.774442 42 H 5.862958 6.582304 7.903867 8.138246 1.762895 41 42 41 H 0.000000 42 H 1.762794 0.000000 Interatomic angles: C1-C2-N3=121.6245 C2-N3-C4=119.4911 N3-C4-C5=121.3041 C2-C1-C6=120.6852 C1-C6-C7=123.94 C6-C7-Si8=105.3983 C7-Si8-C9=108.2558 C7-Si8-C10=112.6782 C9-Si8-C10=107.8842 C7-Si8-C11=108.5541 C9-Si8-C11=108.6965 C10-Si8-C11=110.673 C6-C7-Si12=116.9578 Si8-C7-Si12=116.5061 C7-Si12-C13=107.9587 C7-Si12-C14=108.2863 C13-Si12-C14=106.7224 C7-Si12-C15=113.742 C13-Si12-C15=110.4017 C14-Si12-C15=109.4689 C2-N3-C16=121.0488 C4-N3-C16=119.4574 C2-C1-H17=118.4244 C6-C1-H17=120.8835 C1-C2-H18=121.5454 N3-C2-H18=116.8278 N3-C4-H19=116.6037 C5-C4-H19=122.0898 C4-C5-H20=118.983 C6-C7-H21=107.3834 Si8-C7-H21=103.6861 Si12-C7-H21=105.8164 Si8-C9-H22=109.0644 Si8-C9-H23=112.8567 H22-C9-H23=106.8034 Si8-C9-H24=112.4913 H22-C9-H24=106.8348 H23-C9-H24=108.4648 Si8-C10-H25=108.0828 Si8-C10-H26=112.1815 H25-C10-H26=107.048 Si8-C10-H27=113.9578 H25-C10-H27=107.1271 H26-C10-H27=108.1074 Si8-C11-H28=109.5894 Si8-C11-H29=112.9916 H28-C11-H29=107.1582 Si8-C11-H30=111.8187 H28-C11-H30=106.9874 H29-C11-H30=108.0164 Si12-C13-H31=108.9371 Si12-C13-H32=114.3412 H31-C13-H32=107.1937 Si12-C13-H33=111.2826 H31-C13-H33=106.835 H32-C13-H33=107.9155 Si12-C14-H34=109.2692 Si12-C14-H35=110.7898 H34-C14-H35=107.0642 Si12-C14-H36=114.5811 H34-C14-H36=107.0655 H35-C14-H36=107.7487 Si12-C15-H37=113.9304 Si12-C15-H38=112.6945 H37-C15-H38=107.5031 Si12-C15-H39=108.7405 H37-C15-H39=106.6089 H38-C15-H39=106.9743 N3-C16-H40=109.0775 N3-C16-H41=109.0728 H40-C16-H41=110.577 N3-C16-H42=108.8358 H40-C16-H42=109.6256 H41-C16-H42=109.6221 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.388029 -0.832321 0.696915 2 6 0 -2.741132 -0.883911 0.866390 3 7 0 -3.579462 -0.238493 0.039392 4 6 0 -3.078594 0.473666 -0.990682 5 6 0 -1.738276 0.560869 -1.203879 6 6 0 -0.825809 -0.080239 -0.343079 7 6 0 0.646703 0.006597 -0.612142 8 14 0 1.212884 1.732489 0.136411 9 6 0 0.511685 3.105800 -0.949178 10 6 0 3.079767 1.926291 0.177216 11 6 0 0.489319 1.901563 1.865744 12 14 0 1.715598 -1.530860 -0.138230 13 6 0 3.340257 -1.419234 -1.077786 14 6 0 0.833622 -3.080050 -0.760281 15 6 0 2.036508 -1.690932 1.713048 16 6 0 -5.059813 -0.307664 0.234223 17 1 0 -0.770203 -1.364549 1.383019 18 1 0 -3.184314 -1.447790 1.658809 19 1 0 -3.788137 0.954265 -1.630528 20 1 0 -1.382624 1.120062 -2.042137 21 1 0 0.774527 0.137558 -1.689127 22 1 0 0.976679 4.050320 -0.672316 23 1 0 -0.559799 3.235324 -0.826184 24 1 0 0.720954 2.949186 -2.005741 25 1 0 3.308311 2.917108 0.567158 26 1 0 3.520426 1.864662 -0.814258 27 1 0 3.583176 1.208166 0.815003 28 1 0 0.840456 2.826397 2.319385 29 1 0 0.778124 1.089993 2.527808 30 1 0 -0.597305 1.949576 1.846467 31 1 0 3.885198 -2.353738 -0.953633 32 1 0 3.993786 -0.620913 -0.746567 33 1 0 3.171244 -1.292336 -2.145515 34 1 0 1.496320 -3.937333 -0.655292 35 1 0 0.593666 -2.989538 -1.817909 36 1 0 -0.084701 -3.320308 -0.231685 37 1 0 1.136288 -1.831496 2.306113 38 1 0 2.566762 -0.835875 2.121853 39 1 0 2.662341 -2.565123 1.885300 40 1 0 -5.511250 -0.743351 -0.644051 41 1 0 -5.440369 0.688257 0.401950 42 1 0 -5.269320 -0.924501 1.092742 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5622424 0.3089079 0.2418174 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1428.8086832549 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.67583449 A.U. after 16 cycles Convg = 0.5412D-08 -V/T = 2.0050 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000549630 -0.007297177 0.000168054 2 6 -0.000196550 0.000141574 -0.000410533 3 7 -0.000051650 -0.000030412 0.000203547 4 6 0.000027052 0.000189131 -0.000251262 5 6 -0.000015323 -0.000045294 0.000356122 6 6 0.003701727 0.015930704 -0.000222860 7 6 -0.002449354 -0.011370717 0.001544183 8 14 -0.001099999 -0.000057822 -0.000269562 9 6 -0.000231331 0.000196145 -0.000007075 10 6 0.000015675 0.000341327 0.000087892 11 6 0.000079712 -0.000557959 -0.000183671 12 14 0.001871115 0.004914779 -0.000046331 13 6 -0.000046234 0.000181675 -0.000026668 14 6 -0.000379209 -0.000319192 0.000272494 15 6 0.000568951 -0.000569215 -0.000058653 16 6 0.000091424 0.000029800 -0.000059249 17 1 -0.000163801 0.000277212 -0.000001910 18 1 0.000022165 -0.000046623 -0.000019444 19 1 0.000006707 -0.000070088 -0.000005104 20 1 -0.000063137 -0.000233305 0.000236046 21 1 -0.000409297 -0.000491698 -0.000544763 22 1 -0.000042063 -0.000030229 0.000098266 23 1 0.000259438 0.000355720 0.000308411 24 1 -0.000026191 -0.000074913 0.000090681 25 1 -0.000107680 0.000089069 -0.000077508 26 1 -0.000084334 0.000308326 -0.000054228 27 1 -0.000836730 0.000328915 -0.000075414 28 1 -0.000034403 0.000033318 -0.000118818 29 1 -0.000253927 0.000098976 -0.000158468 30 1 -0.000324684 -0.000260885 -0.000447441 31 1 0.000055861 -0.000127393 -0.000013349 32 1 0.000058515 -0.000530764 -0.000001554 33 1 0.000131427 -0.000151379 -0.000055173 34 1 -0.000036465 0.000069189 0.000223163 35 1 0.000000956 0.000166057 0.000086510 36 1 0.000200057 -0.000495138 0.000055798 37 1 -0.000189949 -0.000147576 -0.000184442 38 1 0.000140865 -0.000765393 -0.000341772 39 1 0.000362577 0.000047092 -0.000114129 40 1 -0.000008585 -0.000010683 0.000007725 41 1 0.000004112 -0.000020555 0.000022765 42 1 0.000002190 0.000005403 -0.000012275 ------------------------------------------------------------------- Cartesian Forces: Max 0.015930704 RMS 0.001980461 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000068( 1) 3 N 2 0.000255( 2) 1 0.001800( 42) 4 C 3 -0.000202( 3) 2 0.000912( 43) 1 -0.001359( 82) 0 5 C 4 -0.000594( 4) 3 0.000224( 44) 2 -0.000588( 83) 0 6 C 1 0.000783( 5) 2 0.002129( 45) 3 -0.001833( 84) 0 7 C 6 -0.000295( 6) 1 -0.002270( 46) 2 -0.000711( 85) 0 8 Si 7 -0.000983( 7) 6 0.009939( 47) 1 0.008679( 86) 0 9 C 8 -0.000010( 8) 7 -0.002284( 48) 6 0.000560( 87) 0 10 C 8 0.000049( 9) 7 -0.005320( 49) 6 -0.003005( 88) 0 11 C 8 0.000301( 10) 7 0.003036( 50) 6 0.004092( 89) 0 12 Si 7 -0.000824( 11) 6 0.004421( 51) 1 0.004850( 90) 0 13 C 12 0.000024( 12) 7 -0.001937( 52) 6 0.002473( 91) 0 14 C 12 -0.000184( 13) 7 -0.002126( 53) 6 -0.003641( 92) 0 15 C 12 0.000015( 14) 7 -0.003084( 54) 6 -0.005267( 93) 0 16 C 3 -0.000042( 15) 2 0.000197( 55) 1 -0.000027( 94) 0 17 H 1 0.000145( 16) 2 -0.000154( 56) 3 0.000491( 95) 0 18 H 2 -0.000029( 17) 1 -0.000010( 57) 6 0.000080( 96) 0 19 H 4 0.000001( 18) 3 0.000016( 58) 2 0.000127( 97) 0 20 H 5 -0.000168( 19) 4 -0.000362( 59) 3 0.000410( 98) 0 21 H 7 -0.000448( 20) 6 0.001398( 60) 1 0.000428( 99) 0 22 H 9 -0.000026( 21) 8 0.000006( 61) 7 -0.000210( 100) 0 23 H 9 0.000288( 22) 8 0.000290( 62) 7 -0.000816( 101) 0 24 H 9 -0.000096( 23) 8 0.000121( 63) 7 0.000082( 102) 0 25 H 10 -0.000094( 24) 8 0.000220( 64) 7 0.000143( 103) 0 26 H 10 0.000147( 25) 8 -0.000085( 65) 7 -0.000544( 104) 0 27 H 10 0.000850( 26) 8 -0.000562( 66) 7 0.000239( 105) 0 28 H 11 0.000000( 27) 8 -0.000123( 67) 7 -0.000219( 106) 0 29 H 11 0.000292( 28) 8 -0.000200( 68) 7 0.000128( 107) 0 30 H 11 -0.000499( 29) 8 0.000724( 69) 7 -0.000060( 108) 0 31 H 13 -0.000108( 30) 12 0.000085( 70) 7 -0.000153( 109) 0 32 H 13 0.000433( 31) 12 -0.000603( 71) 7 -0.000197( 110) 0 33 H 13 0.000039( 32) 12 0.000106( 72) 7 0.000379( 111) 0 34 H 14 -0.000065( 33) 12 0.000412( 73) 7 0.000209( 112) 0 35 H 14 0.000094( 34) 12 0.000333( 74) 7 -0.000011( 113) 0 36 H 14 0.000003( 35) 12 -0.000998( 75) 7 0.000425( 114) 0 37 H 15 -0.000060( 36) 12 0.000609( 76) 7 -0.000033( 115) 0 38 H 15 0.000846( 37) 12 -0.000084( 77) 7 0.000129( 116) 0 39 H 15 -0.000158( 38) 12 -0.000606( 78) 7 0.000365( 117) 0 40 H 16 -0.000010( 39) 3 0.000024( 79) 2 0.000004( 118) 0 41 H 16 0.000026( 40) 3 0.000030( 80) 2 -0.000012( 119) 0 42 H 16 -0.000006( 41) 3 -0.000022( 81) 2 -0.000010( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.009939364 RMS 0.001789009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 2 out of a maximum of 130 on scan point 22 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 Trust test= 1.11D+00 RLast= 2.97D-01 DXMaxT set to 8.00D-01 Eigenvalues --- 0.00061 0.00193 0.00282 0.00377 0.00651 Eigenvalues --- 0.00718 0.01734 0.03623 0.03911 0.04208 Eigenvalues --- 0.05912 0.06329 0.07854 0.07973 0.08129 Eigenvalues --- 0.08182 0.08315 0.08394 0.08643 0.08875 Eigenvalues --- 0.09209 0.09234 0.09490 0.09875 0.10075 Eigenvalues --- 0.10738 0.11772 0.13047 0.13687 0.16310 Eigenvalues --- 0.17374 0.17805 0.18322 0.18516 0.18757 Eigenvalues --- 0.18964 0.19582 0.19909 0.20055 0.20248 Eigenvalues --- 0.20681 0.21812 0.22032 0.22929 0.23282 Eigenvalues --- 0.23788 0.24521 0.27137 0.28436 0.29511 Eigenvalues --- 0.30001 0.30201 0.30386 0.30751 0.31216 Eigenvalues --- 0.31710 0.31767 0.32037 0.32514 0.32724 Eigenvalues --- 0.33159 0.33337 0.33407 0.33732 0.33933 Eigenvalues --- 0.34129 0.34221 0.34748 0.35120 0.35187 Eigenvalues --- 0.35686 0.36402 0.36581 0.37475 0.37622 Eigenvalues --- 0.38191 0.38397 0.38413 0.38430 0.38467 Eigenvalues --- 0.38500 0.38530 0.38568 0.38626 0.38640 Eigenvalues --- 0.38698 0.38871 0.39138 0.39290 0.39426 Eigenvalues --- 0.39567 0.39951 0.40216 0.40627 0.40826 Eigenvalues --- 0.41177 0.41256 0.41309 0.41379 0.41609 Eigenvalues --- 0.43441 0.44790 0.46904 0.47278 0.49139 Eigenvalues --- 0.51244 0.51789 0.54068 0.56288 0.58169 Eigenvalues --- 0.61628 0.68720 0.74433 0.79305 0.83957 Eigenvalues --- 1.16094 2.15743 3.50443 24.157781000.00000 RFO step: Lambda=-1.32957631D-03. Quartic linear search produced a step of 0.19817. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57882 0.00007 -0.00025 -0.00192 -0.00217 2.57664 r2 2.53765 0.00026 0.00042 0.00125 0.00167 2.53931 r3 2.54874 -0.00020 -0.00002 -0.00072 -0.00074 2.54801 r4 2.56996 -0.00059 0.00011 -0.00024 -0.00014 2.56983 r5 2.64785 0.00078 0.00009 0.00317 0.00326 2.65111 r6 2.83347 -0.00030 -0.00168 -0.00822 -0.00990 2.82358 r7 3.71253 -0.00098 -0.00240 0.00118 -0.00122 3.71131 r8 3.56361 -0.00001 -0.00069 -0.00234 -0.00304 3.56057 r9 3.54769 0.00005 -0.00051 0.00159 0.00108 3.54878 r10 3.55687 0.00030 -0.00020 -0.00044 -0.00064 3.55622 r11 3.65011 -0.00082 -0.00114 0.00936 0.00822 3.65833 r12 3.55286 0.00002 -0.00044 -0.00029 -0.00073 3.55213 r13 3.56794 -0.00018 -0.00110 -0.00109 -0.00218 3.56576 r14 3.56344 0.00001 0.00018 -0.00051 -0.00033 3.56311 r15 2.82461 -0.00004 -0.00001 -0.00049 -0.00051 2.82410 r16 2.01388 0.00015 0.00026 -0.00029 -0.00003 2.01385 r17 2.01971 -0.00003 0.00002 -0.00005 -0.00003 2.01968 r18 2.02106 0.00000 -0.00001 0.00001 0.00000 2.02106 r19 2.01932 -0.00017 0.00034 -0.00079 -0.00044 2.01888 r20 2.06438 -0.00045 0.00053 -0.00393 -0.00340 2.06098 r21 2.05710 -0.00003 -0.00002 0.00005 0.00003 2.05713 r22 2.05275 0.00029 0.00006 0.00078 0.00084 2.05359 r23 2.05681 -0.00010 0.00001 -0.00024 -0.00024 2.05657 r24 2.05799 -0.00009 0.00001 -0.00065 -0.00064 2.05735 r25 2.05364 0.00015 0.00007 0.00015 0.00022 2.05385 r26 2.04920 0.00085 0.00000 0.00211 0.00211 2.05131 r27 2.05660 0.00000 -0.00005 0.00035 0.00031 2.05691 r28 2.05310 0.00029 0.00016 -0.00072 -0.00056 2.05254 r29 2.05575 -0.00050 0.00012 -0.00092 -0.00080 2.05495 r30 2.05770 -0.00011 0.00008 -0.00053 -0.00045 2.05724 r31 2.04765 0.00043 0.00029 0.00050 0.00079 2.04844 r32 2.05686 0.00004 -0.00008 -0.00011 -0.00020 2.05667 r33 2.05722 -0.00006 -0.00002 -0.00029 -0.00031 2.05691 r34 2.05655 0.00009 -0.00009 0.00054 0.00045 2.05700 r35 2.05316 0.00000 0.00042 -0.00161 -0.00119 2.05197 r36 2.05440 -0.00006 -0.00019 0.00068 0.00049 2.05489 r37 2.05226 0.00085 0.00007 0.00060 0.00068 2.05293 r38 2.05759 -0.00016 0.00007 -0.00036 -0.00029 2.05730 r39 2.03966 -0.00001 -0.00001 -0.00002 -0.00002 2.03964 r40 2.03952 0.00003 0.00003 0.00019 0.00022 2.03973 r41 2.03656 -0.00001 -0.00001 -0.00007 -0.00008 2.03648 a1 2.12275 0.00180 0.00000 0.00020 0.00020 2.12294 a2 2.08551 0.00091 0.00025 -0.00077 -0.00052 2.08499 a3 2.11716 0.00022 -0.00009 0.00094 0.00086 2.11801 a4 2.10635 0.00213 -0.00056 0.00094 0.00038 2.10673 a5 2.16316 -0.00227 -0.00063 -0.00277 -0.00339 2.15977 a6 1.83955 0.00994 -0.00083 0.01305 0.01222 1.85177 a7 1.88942 -0.00228 -0.00299 -0.00795 -0.01094 1.87848 a8 1.96661 -0.00532 0.00012 -0.02603 -0.02591 1.94070 a9 1.89463 0.00304 -0.00126 0.03118 0.02992 1.92454 a10 2.04130 0.00442 -0.00289 0.01016 0.00727 2.04857 a11 1.88423 -0.00194 -0.00081 0.00081 0.00001 1.88424 a12 1.88995 -0.00213 -0.00497 0.01904 0.01407 1.90402 a13 1.98517 -0.00308 0.00408 -0.01794 -0.01386 1.97131 a14 2.11270 0.00020 -0.00041 0.00034 -0.00007 2.11263 a15 2.06689 -0.00015 0.00099 -0.00104 -0.00005 2.06685 a16 2.12137 -0.00001 0.00019 0.00025 0.00044 2.12180 a17 2.03512 0.00002 0.00002 0.00010 0.00013 2.03525 a18 2.07665 -0.00036 0.00080 -0.00133 -0.00053 2.07612 a19 1.87419 0.00140 -0.00183 0.01634 0.01450 1.88870 a20 1.90353 0.00001 0.00123 0.00348 0.00471 1.90825 a21 1.96972 0.00029 -0.00183 0.00277 0.00094 1.97066 a22 1.96334 0.00012 0.00001 -0.00474 -0.00473 1.95861 a23 1.88640 0.00022 0.00085 0.00558 0.00643 1.89283 a24 1.95794 -0.00008 -0.00010 0.00415 0.00406 1.96199 a25 1.98894 -0.00056 -0.00075 -0.00970 -0.01045 1.97849 a26 1.91270 -0.00012 0.00110 -0.01052 -0.00941 1.90328 a27 1.97208 -0.00020 -0.00010 0.00476 0.00467 1.97674 a28 1.95160 0.00072 -0.00116 0.00643 0.00527 1.95687 a29 1.90131 0.00008 0.00028 0.00001 0.00029 1.90160 a30 1.99563 -0.00060 -0.00082 -0.00828 -0.00909 1.98654 a31 1.94225 0.00011 0.00051 0.00732 0.00783 1.95008 a32 1.90711 0.00041 0.00115 0.00279 0.00393 1.91104 a33 1.93365 0.00033 0.00014 -0.00116 -0.00102 1.93263 a34 1.99982 -0.00100 -0.00260 -0.00005 -0.00265 1.99716 a35 1.98846 0.00061 0.00055 0.00325 0.00380 1.99226 a36 1.96689 -0.00008 -0.00087 0.00432 0.00345 1.97034 a37 1.89788 -0.00061 0.00061 -0.00865 -0.00804 1.88984 a38 1.90376 0.00002 -0.00001 0.00055 0.00054 1.90430 a39 1.90368 0.00003 0.00014 0.00037 0.00051 1.90419 a40 1.89954 -0.00002 -0.00002 -0.00032 -0.00034 1.89921 d1 0.00689 -0.00136 -0.00047 -0.00334 -0.00381 0.00307 d2 -0.00923 -0.00059 0.00078 0.00229 0.00307 -0.00617 d3 0.01741 -0.00183 -0.00143 -0.00148 -0.00291 0.01449 d4 3.16281 -0.00071 -0.00511 -0.00053 -0.00564 3.15718 d6 5.04953 0.00056 0.00844 0.03065 0.03909 5.08862 d7 2.96859 -0.00301 0.00744 0.03553 0.04297 3.01156 d8 0.82278 0.00409 0.00556 0.04551 0.05107 0.87385 d10 2.81091 0.00247 -0.00372 -0.04076 -0.04448 2.76643 d11 0.80042 -0.00364 -0.00477 -0.06099 -0.06577 0.73465 d12 4.95559 -0.00527 -0.00388 -0.06433 -0.06821 4.88738 d13 3.13788 -0.00003 0.00031 -0.00168 -0.00136 3.13652 d14 3.14235 0.00049 -0.00052 -0.00181 -0.00232 3.14003 d15 3.14889 0.00008 -0.00089 0.00084 -0.00005 3.14884 d16 3.12263 0.00013 0.00102 0.00439 0.00541 3.12803 d17 3.12170 0.00041 0.00158 0.00399 0.00557 3.12727 d18 8.87782 0.00043 0.03939 -0.00176 0.03763 8.91545 d19 3.34017 -0.00021 -0.00469 -0.07385 -0.07853 3.26164 d20 1.27146 -0.00082 -0.00514 -0.07883 -0.08398 1.18748 d21 5.40563 0.00008 -0.00373 -0.07212 -0.07585 5.32978 d22 3.10438 0.00014 0.00052 -0.04345 -0.04293 3.06146 d23 1.04862 -0.00054 0.00006 -0.05267 -0.05261 0.99601 d24 5.18050 0.00024 0.00087 -0.04751 -0.04664 5.13386 d25 3.08395 -0.00022 -0.00050 -0.04875 -0.04924 3.03471 d26 0.99974 0.00013 -0.00116 -0.04295 -0.04411 0.95563 d27 5.15143 -0.00006 -0.00041 -0.05236 -0.05277 5.09866 d28 3.30384 -0.00015 -0.00295 0.00483 0.00189 3.30573 d29 1.21150 -0.00020 -0.00258 0.01117 0.00859 1.22008 d30 5.35516 0.00038 -0.00256 0.01241 0.00985 5.36501 d31 2.97433 0.00021 0.00394 0.09740 0.10134 3.07567 d32 0.91964 -0.00001 0.00272 0.09692 0.09963 1.01927 d33 5.07078 0.00043 0.00382 0.09963 0.10345 5.17424 d34 1.09292 -0.00003 0.00616 0.05593 0.06208 1.15500 d35 -1.05098 0.00013 0.00567 0.05188 0.05754 -0.99344 d36 3.16527 0.00036 0.00589 0.05398 0.05987 3.22514 d37 -2.08700 0.00000 -0.00401 -0.01140 -0.01541 -2.10241 d38 2.08663 -0.00001 -0.00389 -0.01152 -0.01541 2.07122 d39 -0.00012 -0.00001 -0.00405 -0.01164 -0.01569 -0.01581 d5 10.79913 0.00868 0.03589 0.00607 0.04196 10.84109 d9 6.80678 0.00485 0.00000 0.00000 0.00000 6.80678 Item Value Threshold Converged? Maximum Force 0.009939 0.002500 NO RMS Force 0.001741 0.001667 NO Maximum Displacement 0.103455 0.010000 NO RMS Displacement 0.028729 0.006667 NO Predicted change in Energy=-8.973710D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.363502( 1) 3 3 N 2 1.343747( 2) 1 121.636( 42) 4 4 C 3 1.348347( 3) 2 119.461( 43) 1 0.176( 82) 0 5 5 C 4 1.359893( 4) 3 121.353( 44) 2 -0.353( 83) 0 6 6 C 1 1.402907( 5) 2 120.707( 45) 3 0.830( 84) 0 7 7 C 6 1.494173( 6) 1 123.746( 46) 2 180.893( 85) 0 8 8 Si 7 1.963942( 7) 6 106.098( 47) 1 621.149( 86) 0 9 9 C 8 1.884173( 8) 7 107.629( 48) 6 291.557( 87) 0 10 10 C 8 1.877931( 9) 7 111.194( 49) 6 172.550( 88) 0 11 11 C 8 1.881872( 10) 7 110.268( 50) 6 50.068( 89) 0 12 12 Si 7 1.935904( 11) 6 117.374( 51) 1 390.000( 90) 0 13 13 C 12 1.879705( 12) 7 107.959( 52) 6 158.505( 91) 0 14 14 C 12 1.886918( 13) 7 109.092( 53) 6 42.092( 92) 0 15 15 C 12 1.885516( 14) 7 112.948( 54) 6 280.026( 93) 0 16 16 C 3 1.494450( 15) 2 121.045( 55) 1 179.709( 94) 0 17 17 H 1 1.065685( 16) 2 118.422( 56) 3 179.910( 95) 0 18 18 H 2 1.068767( 17) 1 121.570( 57) 6 180.416( 96) 0 19 19 H 4 1.069498( 18) 3 116.611( 58) 2 179.223( 97) 0 20 20 H 5 1.068346( 19) 4 118.953( 59) 3 179.179( 98) 0 21 21 H 7 1.090622( 20) 6 108.214( 60) 1 510.818( 99) 0 22 22 H 9 1.088588( 21) 8 109.334( 61) 7 186.878(100) 0 23 23 H 9 1.086715( 22) 8 112.911( 62) 7 68.038(101) 0 24 24 H 9 1.088288( 23) 8 112.220( 63) 7 305.374(102) 0 25 25 H 10 1.088702( 24) 8 108.451( 64) 7 175.409(103) 0 26 26 H 10 1.086852( 25) 8 112.414( 65) 7 57.067(104) 0 27 27 H 10 1.085504( 26) 8 113.359( 66) 7 294.149(105) 0 28 28 H 11 1.088467( 27) 8 109.050( 67) 7 173.876(106) 0 29 29 H 11 1.086158( 28) 8 113.259( 68) 7 54.754(107) 0 30 30 H 11 1.087434( 29) 8 112.121( 69) 7 292.132(108) 0 31 31 H 13 1.088646( 30) 12 108.954( 70) 7 189.404(109) 0 32 32 H 13 1.083989( 31) 12 113.820( 71) 7 69.905(110) 0 33 33 H 13 1.088341( 32) 12 111.731( 72) 7 307.392(111) 0 34 34 H 14 1.088472( 33) 12 109.495( 73) 7 176.223(112) 0 35 35 H 14 1.088518( 34) 12 110.731( 74) 7 58.400(113) 0 36 36 H 14 1.085857( 35) 12 114.429( 75) 7 296.462(114) 0 37 37 H 15 1.087403( 36) 12 114.148( 76) 7 66.177(115) 0 38 38 H 15 1.086366( 37) 12 112.892( 77) 7 -56.920(116) 0 39 39 H 15 1.088676( 38) 12 108.280( 78) 7 184.787(117) 0 40 40 H 16 1.079331( 39) 3 109.108( 79) 2 -120.459(118) 0 41 41 H 16 1.079380( 40) 3 109.102( 80) 2 118.672(119) 0 42 42 H 16 1.077657( 41) 3 108.817( 81) 2 -0.906(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.363502 3 7 0 1.144066 0.000000 2.068319 4 6 0 2.324456 0.003609 1.416623 5 6 0 2.382606 0.000098 0.057978 6 6 0 1.206080 -0.017483 -0.716390 7 6 0 1.285637 0.000727 -2.208332 8 14 0 1.562631 -1.863173 -2.761703 9 6 0 3.286617 -2.375098 -2.199642 10 6 0 1.459190 -2.039688 -4.628456 11 6 0 0.297906 -2.983902 -1.933525 12 14 0 -0.133989 0.905277 -3.164458 13 6 0 0.512274 1.356060 -4.871043 14 6 0 -0.548459 2.516592 -2.274324 15 6 0 -1.692690 -0.142674 -3.330054 16 6 0 1.128656 0.006500 3.562675 17 1 0 -0.937235 -0.001468 -0.507222 18 1 0 -0.910563 0.006594 1.923051 19 1 0 3.205945 0.016412 2.022131 20 1 0 3.338523 0.016555 -0.418798 21 1 0 2.218098 0.488920 -2.494059 22 1 0 3.517214 -3.361810 -2.597448 23 1 0 3.376805 -2.441672 -1.118724 24 1 0 4.056470 -1.697986 -2.564630 25 1 0 1.699220 -3.068606 -4.891104 26 1 0 2.171396 -1.401686 -5.145141 27 1 0 0.470833 -1.831887 -5.026310 28 1 0 0.398329 -3.990567 -2.335151 29 1 0 -0.728467 -2.672783 -2.105283 30 1 0 0.453860 -3.053892 -0.859610 31 1 0 -0.208316 2.008610 -5.361021 32 1 0 0.664048 0.502163 -5.521317 33 1 0 1.450693 1.904401 -4.814674 34 1 0 -1.298977 3.062896 -2.842696 35 1 0 0.329528 3.156503 -2.207067 36 1 0 -0.940183 2.386862 -1.269929 37 1 0 -2.192582 -0.348621 -2.386583 38 1 0 -1.510890 -1.096419 -3.817404 39 1 0 -2.405190 0.400430 -3.948598 40 1 0 1.644315 0.885784 3.917515 41 1 0 1.611972 -0.888111 3.924805 42 1 0 0.105237 0.026809 3.899641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363502 0.000000 3 N 2.363648 1.343747 0.000000 4 C 2.722118 2.325065 1.348347 0.000000 5 C 2.383312 2.716837 2.361239 1.359893 0.000000 6 C 1.402907 2.404346 2.785454 2.408516 1.408605 7 C 2.555307 3.796164 4.278994 3.770869 2.517837 8 Si 3.679706 4.788585 5.193816 4.639360 3.477749 9 C 4.613173 5.398049 5.333583 4.434115 3.399359 10 C 5.264235 6.495623 7.007598 6.439467 5.193851 11 C 3.568044 4.456770 5.063044 4.924999 4.149255 12 Si 3.294127 4.619513 5.462134 5.276671 4.187684 13 C 5.082163 6.400849 7.098789 6.681906 5.443530 14 C 3.436072 4.457333 5.296832 5.309596 4.512596 15 C 3.738291 4.991495 6.099998 6.220113 5.301621 16 C 3.737186 2.471896 1.494450 2.456722 3.722275 17 H 1.065685 2.092371 3.311379 3.786797 3.367610 18 H 2.127744 1.068767 2.059769 3.274419 3.784640 19 H 3.790431 3.272941 2.062461 1.069498 2.129800 20 H 3.364729 3.784521 3.316876 2.096967 1.068346 21 H 3.373326 4.476581 4.712524 3.942116 2.603633 22 H 5.515369 6.273889 6.221172 5.372289 4.431822 23 H 4.314640 4.850362 4.593922 3.676251 2.887091 24 H 5.090720 5.896467 5.729700 4.663226 3.544486 25 H 6.018853 7.171038 7.626146 7.043923 5.863222 26 H 5.757791 7.003008 7.419847 6.712305 5.392778 27 H 5.370408 6.663871 7.358180 6.950996 5.732454 28 H 4.640713 5.455577 5.989265 5.808547 5.058639 29 H 3.479461 4.439245 5.298028 5.374685 4.637107 30 H 3.204867 3.804533 4.286654 4.246019 3.726779 31 H 5.728739 7.021190 7.813997 7.508090 6.333447 32 H 5.583733 6.934973 7.621362 7.151260 5.859526 33 H 5.377020 6.625791 7.148172 6.573092 5.313904 34 H 4.376025 5.362907 6.282345 6.374190 5.598991 35 H 3.865649 4.777139 5.376421 5.201116 4.394139 36 H 2.862477 3.676413 4.602728 4.853382 4.301268 37 H 3.259560 4.357991 5.576819 5.915410 5.199022 38 H 4.249412 5.506969 6.549249 6.581412 5.601808 39 H 4.640766 5.844971 6.997204 7.163282 6.255870 40 H 4.339966 3.164075 2.110542 2.737751 4.028094 41 H 4.334892 3.153961 2.110502 2.755681 4.041676 42 H 3.901153 2.538463 2.105617 3.330292 4.466038 6 7 8 9 10 6 C 0.000000 7 C 1.494173 0.000000 8 Si 2.777951 1.963942 0.000000 9 C 3.476640 3.106211 1.884173 0.000000 10 C 4.411082 3.170239 1.877931 3.057962 0.000000 11 C 3.332543 3.155811 1.881872 3.061675 3.082658 12 Si 2.939441 1.935904 3.271857 4.836557 3.654357 13 C 4.430477 3.086267 3.989489 5.362360 3.533638 14 C 3.453563 3.114135 4.886367 6.216271 5.507475 15 C 3.905097 3.185790 3.725622 5.572706 3.901135 16 C 4.279832 5.773145 6.609219 6.597962 8.449306 17 H 2.153557 2.799096 3.846812 5.132186 5.184763 18 H 3.383401 4.678852 5.617797 6.347076 7.261215 19 H 3.391180 4.645928 5.396146 4.852751 7.176978 20 H 2.153377 2.723422 3.489466 2.982299 5.047896 21 H 2.107305 1.090622 2.456341 3.070996 3.394915 22 H 4.479313 4.054381 2.468458 1.088588 3.179381 23 H 3.278813 3.394929 2.515008 1.086715 4.019585 24 H 3.790093 3.269571 2.507061 1.088288 3.334967 25 H 5.194303 4.097453 2.450729 3.200742 1.088702 26 H 4.739377 3.372859 2.502867 3.296546 1.086852 27 H 4.733716 3.458812 2.514249 4.026633 1.085504 28 H 4.365575 4.090699 2.462387 3.312146 3.192273 29 H 3.566808 3.348864 2.517039 4.027210 3.398979 30 H 3.131474 3.441163 2.503027 3.206393 4.030323 31 H 5.261004 4.025287 4.988328 6.436286 4.439137 32 H 4.863246 3.407885 3.744027 5.117619 2.808995 33 H 4.533146 3.231755 4.292067 5.340705 3.948492 34 H 4.503912 4.057034 5.697502 7.142337 6.069002 35 H 3.614505 3.297434 5.198588 6.272404 5.842916 36 H 3.270126 3.395366 5.152889 6.434786 6.052358 37 H 3.801329 3.500261 4.066474 5.844928 4.606641 38 H 4.261728 3.407845 3.339005 5.221901 3.220084 39 H 4.864473 4.100060 4.719770 6.569557 4.620586 40 H 4.741414 6.199837 7.223254 7.123911 9.034727 41 H 4.739560 6.205796 6.757409 6.521075 8.631788 42 H 4.745688 6.221041 7.075983 7.286397 8.878741 11 12 13 14 15 11 C 0.000000 12 Si 4.102127 0.000000 13 C 5.245020 1.879705 0.000000 14 C 5.575654 1.886918 3.035612 0.000000 15 C 3.739699 1.885516 3.079402 3.081481 0.000000 16 C 6.311962 6.903361 8.563226 6.571441 7.449293 17 H 3.529140 2.920324 4.794464 3.100713 2.925583 18 H 5.027588 5.224313 7.071437 4.903994 5.313108 19 H 5.753763 6.232652 7.521061 6.229444 7.257260 20 H 4.532383 4.515177 5.440996 4.980140 5.814970 21 H 4.007721 2.480948 3.051527 3.437088 4.048711 22 H 3.308708 5.644539 6.037979 7.154699 6.167872 23 H 3.230717 5.264292 6.058729 6.428646 5.989587 24 H 4.022273 4.969580 5.216135 6.249185 6.004808 25 H 3.273855 4.704648 4.581148 6.564605 4.743734 26 H 4.040774 3.815755 3.230012 5.567056 4.450934 27 H 3.304900 3.365170 3.191994 5.246108 3.226694 28 H 1.088467 4.994036 5.918627 6.575957 4.490932 29 H 1.086158 3.778593 5.041868 5.195246 2.971740 30 H 1.087434 4.618756 5.961768 5.834068 4.380178 31 H 6.076937 2.459219 1.088646 3.146656 3.310017 32 H 5.015871 2.520744 1.083989 4.008873 3.282021 33 H 5.790117 2.496534 1.088341 3.290101 4.034287 34 H 6.319842 2.473065 3.210625 1.088472 3.266223 35 H 6.146577 2.489873 3.220522 1.088518 4.029273 36 H 5.551426 2.536589 4.017487 1.085857 3.347975 37 H 3.654107 2.532816 4.049040 3.305327 1.087403 38 H 3.222319 2.515747 3.349328 4.044901 1.086366 39 H 4.777129 2.455218 3.205577 3.275482 1.088676 40 H 7.142965 7.301855 8.873636 6.768062 8.044911 41 H 6.359178 7.518130 9.143992 7.395179 8.006838 42 H 6.567140 7.122530 8.880173 6.689109 7.451829 16 17 18 19 20 16 C 0.000000 17 H 4.564212 0.000000 18 H 2.616635 2.430433 0.000000 19 H 2.586214 4.854264 4.117711 0.000000 20 H 4.553651 4.276710 4.851709 2.444527 0.000000 21 H 6.172815 3.760868 5.434337 4.647051 2.405242 22 H 7.416053 5.958444 7.168421 5.731473 4.023904 23 H 5.741360 4.993943 5.798959 3.992034 2.556216 24 H 7.001516 5.661112 6.907698 4.970003 2.838960 25 H 9.013778 5.964617 7.918367 7.718832 5.675126 26 H 8.882362 5.756257 7.838435 7.379098 5.070692 27 H 8.808125 5.074962 7.319965 7.783159 5.733197 28 H 7.162002 4.586716 5.985213 6.551678 5.326742 29 H 6.538594 3.119824 4.841456 6.304515 5.159184 30 H 5.420143 3.372924 4.355620 5.030424 4.235946 31 H 9.242742 5.303876 7.586759 8.374781 6.401087 32 H 9.109361 5.287618 7.625195 7.975011 5.781378 33 H 8.595680 5.280974 7.387431 7.306663 5.143112 34 H 7.500916 3.869835 5.674873 7.296707 6.054906 35 H 6.622012 3.803543 5.340189 6.001671 4.702258 36 H 5.770639 2.507160 3.982671 5.800609 4.964887 37 H 6.822786 2.286571 4.510288 6.979549 5.882062 38 H 7.915125 3.533455 5.876211 7.588616 6.025450 39 H 8.310384 3.762909 6.071679 8.202555 6.752562 40 H 1.079331 5.199030 3.358312 2.605182 4.735980 41 H 1.079380 5.189167 3.342260 2.641795 4.760913 42 H 1.077657 4.528575 2.222423 3.624850 5.394734 21 22 23 24 25 21 H 0.000000 22 H 4.065281 0.000000 23 H 3.438389 1.747282 0.000000 24 H 2.857823 1.749339 1.762288 0.000000 25 H 4.321001 2.941415 4.175905 3.584370 0.000000 26 H 3.256502 3.484831 4.329736 3.209413 1.751030 27 H 3.853748 4.185747 4.907723 4.351390 1.748340 28 H 4.837624 3.192425 3.570727 4.323261 3.012511 29 H 4.339326 4.329295 4.228471 4.904779 3.716334 30 H 4.281994 3.535397 2.997592 4.210033 4.219488 31 H 4.051717 7.096359 7.117245 6.304527 5.444046 32 H 3.402872 5.623153 5.950465 5.009110 3.770828 33 H 2.824492 6.076149 6.021487 4.982968 4.979801 34 H 4.372267 8.033224 7.425314 7.171062 7.126043 35 H 3.281015 7.266508 6.466061 6.130580 6.916075 36 H 3.882707 7.394452 6.478733 6.582460 7.059850 37 H 4.490782 6.459531 6.083288 6.395556 5.368153 38 H 4.262616 5.648196 5.743008 5.738190 3.917545 39 H 4.847505 7.145273 7.036846 6.933381 5.456071 40 H 6.449419 7.999659 6.279903 7.383262 9.655671 41 H 6.592831 7.231108 5.564654 6.981707 9.081983 42 H 6.749602 8.083099 6.479239 7.770068 9.455134 26 27 28 29 30 26 H 0.000000 27 H 1.758155 0.000000 28 H 4.212139 3.450723 0.000000 29 H 4.389263 3.267694 1.749018 0.000000 30 H 4.903620 4.342232 1.748618 1.759217 0.000000 31 H 4.164103 3.914420 6.746408 5.725890 6.806622 32 H 2.457285 2.393773 5.514243 4.867100 5.866960 33 H 3.399829 3.868432 6.481215 5.748056 6.420349 34 H 6.105509 5.644404 7.272536 5.810961 6.664846 35 H 5.727290 5.731678 7.148548 5.925393 6.356108 36 H 6.249183 5.822302 6.602871 5.132508 5.631476 37 H 5.269051 4.032619 4.469813 2.761248 4.080906 38 H 3.926233 2.435075 3.770713 2.455293 4.054688 39 H 5.062063 3.796868 5.453786 3.956494 5.445031 40 H 9.361734 9.420977 8.026650 7.386988 6.305486 41 H 9.101684 9.072782 7.091207 6.710043 5.377960 42 H 9.387102 9.124747 7.422792 6.636412 5.680028 31 32 33 34 35 31 H 0.000000 32 H 1.748170 0.000000 33 H 1.749761 1.756254 0.000000 34 H 2.939902 4.193547 3.576520 0.000000 35 H 3.399171 4.259305 3.102319 1.750661 0.000000 36 H 4.173217 4.919344 4.302822 1.749100 1.755773 37 H 4.282655 4.325590 4.923941 3.555984 4.321940 38 H 3.704141 3.192044 4.332487 4.277250 4.905882 39 H 3.067154 3.450220 4.228457 3.087953 4.255297 40 H 9.528075 9.497349 8.793532 7.687863 6.662982 41 H 9.896010 9.594824 9.176200 8.359614 7.456770 42 H 9.475532 9.449480 9.015259 7.526536 6.865651 36 37 38 39 40 36 H 0.000000 37 H 3.209094 0.000000 38 H 4.352997 1.752472 0.000000 39 H 3.642448 1.745329 1.748583 0.000000 40 H 5.986856 7.482458 8.585652 8.860575 0.000000 41 H 6.650128 7.389134 8.350896 8.932436 1.774205 42 H 5.778166 6.703546 7.964063 8.248436 1.762645 41 42 41 H 0.000000 42 H 1.762941 0.000000 Interatomic angles: C1-C2-N3=121.6357 C2-N3-C4=119.461 N3-C4-C5=121.3533 C2-C1-C6=120.7069 C1-C6-C7=123.7456 C6-C7-Si8=106.0984 C7-Si8-C9=107.6291 C7-Si8-C10=111.1939 C9-Si8-C10=108.7472 C7-Si8-C11=110.2683 C9-Si8-C11=108.7739 C10-Si8-C11=110.1493 C6-C7-Si12=117.3744 Si8-C7-Si12=114.0613 C7-Si12-C13=107.959 C7-Si12-C14=109.0923 C13-Si12-C14=107.399 C7-Si12-C15=112.9478 C13-Si12-C15=109.741 C14-Si12-C15=109.5397 C2-N3-C16=121.0446 C4-N3-C16=119.4928 C2-C1-H17=118.4218 C6-C1-H17=120.8648 C1-C2-H18=121.5704 N3-C2-H18=116.7926 N3-C4-H19=116.611 C5-C4-H19=122.0344 C4-C5-H20=118.9526 C6-C7-H21=108.2144 Si8-C7-H21=103.3219 Si12-C7-H21=106.7636 Si8-C9-H22=109.3344 Si8-C9-H23=112.9107 H22-C9-H23=106.8805 Si8-C9-H24=112.2202 H22-C9-H24=106.9506 H23-C9-H24=108.2399 Si8-C10-H25=108.4514 Si8-C10-H26=112.4139 H25-C10-H26=107.1947 Si8-C10-H27=113.3591 H25-C10-H27=107.0522 H26-C10-H27=108.0613 Si8-C11-H28=109.0501 Si8-C11-H29=113.2589 H28-C11-H29=107.0824 Si8-C11-H30=112.1207 H28-C11-H30=106.9561 H29-C11-H30=108.0667 Si12-C13-H31=108.9537 Si12-C13-H32=113.8202 H31-C13-H32=107.1491 Si12-C13-H33=111.7313 H31-C13-H33=106.9801 H32-C13-H33=107.8924 Si12-C14-H34=109.4946 Si12-C14-H35=110.7313 H34-C14-H35=107.0596 Si12-C14-H36=114.4291 H34-C14-H36=107.1108 H35-C14-H36=107.7016 Si12-C15-H37=114.1479 Si12-C15-H38=112.8922 H37-C15-H38=107.4507 Si12-C15-H39=108.2799 H37-C15-H39=106.6531 H38-C15-H39=107.0142 N3-C16-H40=109.1084 N3-C16-H41=109.1023 H40-C16-H41=110.5472 N3-C16-H42=108.8165 H40-C16-H42=109.6068 H41-C16-H42=109.6303 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.398878 -0.815250 0.691287 2 6 0 -2.749157 -0.865406 0.873950 3 7 0 -3.596487 -0.231990 0.045414 4 6 0 -3.105371 0.469311 -0.996230 5 6 0 -1.767325 0.555668 -1.223133 6 6 0 -0.846047 -0.079544 -0.367610 7 6 0 0.620177 0.006319 -0.642142 8 14 0 1.220618 1.707999 0.132990 9 6 0 0.463289 3.098817 -0.887885 10 6 0 3.091162 1.861157 0.067946 11 6 0 0.618838 1.863618 1.909246 12 14 0 1.709356 -1.515136 -0.145563 13 6 0 3.293602 -1.447928 -1.154989 14 6 0 0.805370 -3.102220 -0.619304 15 6 0 2.126631 -1.551799 1.692836 16 6 0 -5.074650 -0.301147 0.254298 17 1 0 -0.774157 -1.335536 1.380281 18 1 0 -3.184729 -1.416142 1.679698 19 1 0 -3.820686 0.944601 -1.633608 20 1 0 -1.420741 1.110678 -2.067648 21 1 0 0.758205 0.155660 -1.713637 22 1 0 0.874036 4.051897 -0.559328 23 1 0 -0.615756 3.165383 -0.777521 24 1 0 0.692056 3.003126 -1.947545 25 1 0 3.368835 2.849161 0.431291 26 1 0 3.479539 1.769754 -0.943021 27 1 0 3.604301 1.136539 0.692394 28 1 0 1.051309 2.758107 2.353791 29 1 0 0.908126 1.024424 2.535189 30 1 0 -0.461695 1.971133 1.967583 31 1 0 3.841878 -2.377932 -1.014865 32 1 0 3.958345 -0.639417 -0.873104 33 1 0 3.089214 -1.356843 -2.220078 34 1 0 1.440237 -3.959851 -0.404391 35 1 0 0.593736 -3.121121 -1.686883 36 1 0 -0.131983 -3.259011 -0.094068 37 1 0 1.267353 -1.706464 2.341038 38 1 0 2.630856 -0.650461 2.029790 39 1 0 2.806372 -2.383060 1.872198 40 1 0 -5.535157 -0.734865 -0.620217 41 1 0 -5.453839 0.694435 0.427778 42 1 0 -5.275716 -0.919933 1.113380 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5712827 0.3066347 0.2422471 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1430.5081512618 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.67651881 A.U. after 12 cycles Convg = 0.6184D-08 -V/T = 2.0050 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000111611 -0.007312319 -0.000511038 2 6 0.000067606 -0.000168214 0.000404940 3 7 -0.000458030 0.000112495 0.000007534 4 6 0.000227774 0.000101953 -0.000227444 5 6 0.000024486 0.000527711 0.000315649 6 6 0.002756101 0.013688568 0.000572399 7 6 -0.005705582 -0.011622402 -0.000391559 8 14 0.000192648 0.000134693 -0.000806518 9 6 0.000205089 -0.000397033 -0.000111692 10 6 -0.000114700 -0.000082881 -0.000139350 11 6 -0.000213752 0.000549135 0.000462982 12 14 0.002315111 0.003774958 0.000703371 13 6 0.000231966 0.000094541 -0.000140885 14 6 0.000156910 0.000082016 0.000011333 15 6 -0.000104551 -0.000213646 -0.000242354 16 6 0.000115170 -0.000117307 0.000002377 17 1 -0.000492355 0.000233258 -0.000441529 18 1 0.000002426 0.000099050 -0.000037285 19 1 0.000003852 -0.000027909 0.000030624 20 1 0.000064498 0.000048876 0.000039382 21 1 0.000214874 0.000262236 0.000084892 22 1 0.000078428 0.000029381 0.000041407 23 1 -0.000100689 -0.000153371 -0.000103372 24 1 0.000016070 -0.000018876 -0.000116584 25 1 0.000161807 -0.000026638 -0.000028812 26 1 -0.000000468 -0.000144532 0.000133580 27 1 0.000366696 -0.000074312 -0.000090093 28 1 0.000069307 -0.000091914 0.000055550 29 1 0.000269617 -0.000214761 0.000111089 30 1 -0.000117511 0.000152940 0.000026032 31 1 0.000065684 0.000163727 -0.000047459 32 1 0.000049696 0.000185651 0.000024972 33 1 -0.000035529 -0.000017571 0.000094236 34 1 -0.000008301 0.000038073 -0.000052055 35 1 -0.000087656 -0.000067016 0.000174624 36 1 -0.000004585 -0.000047152 0.000074291 37 1 0.000183313 0.000117179 0.000305177 38 1 -0.000221811 0.000483458 -0.000129156 39 1 -0.000212779 -0.000124916 -0.000037968 40 1 -0.000033300 0.000023282 -0.000050250 41 1 -0.000020218 0.000002198 -0.000015366 42 1 -0.000018921 0.000017394 0.000044329 ------------------------------------------------------------------- Cartesian Forces: Max 0.013688568 RMS 0.001871617 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000514( 1) 3 N 2 -0.000004( 2) 1 0.001414( 42) 4 C 3 0.000206( 3) 2 0.001191( 43) 1 0.002822( 82) 0 5 C 4 -0.000352( 4) 3 0.000404( 44) 2 0.001260( 83) 0 6 C 1 0.000044( 5) 2 0.001848( 45) 3 0.002642( 84) 0 7 C 6 -0.000079( 6) 1 -0.002967( 46) 2 0.001161( 85) 0 8 Si 7 0.000595( 7) 6 -0.001017( 47) 1 -0.001027( 86) 0 9 C 8 0.000242( 8) 7 0.001995( 48) 6 -0.000440( 87) 0 10 C 8 0.000132( 9) 7 0.001511( 49) 6 0.001815( 88) 0 11 C 8 0.000048( 10) 7 -0.002156( 50) 6 -0.001531( 89) 0 12 Si 7 0.000017( 11) 6 -0.003449( 51) 1 0.018035( 90) 0 13 C 12 0.000272( 12) 7 -0.000552( 52) 6 -0.001889( 91) 0 14 C 12 0.000091( 13) 7 -0.000690( 53) 6 -0.000595( 92) 0 15 C 12 0.000158( 14) 7 0.001007( 54) 6 0.000745( 93) 0 16 C 3 -0.000020( 15) 2 0.000221( 55) 1 0.000115( 94) 0 17 H 1 0.000643( 16) 2 0.000310( 56) 3 0.000414( 95) 0 18 H 2 -0.000021( 17) 1 -0.000062( 57) 6 -0.000170( 96) 0 19 H 4 0.000020( 18) 3 -0.000046( 58) 2 0.000051( 97) 0 20 H 5 0.000041( 19) 4 -0.000130( 59) 3 -0.000084( 98) 0 21 H 7 0.000279( 20) 6 -0.000341( 60) 1 -0.000255( 99) 0 22 H 9 -0.000025( 21) 8 0.000184( 61) 7 0.000018( 100) 0 23 H 9 -0.000102( 22) 8 -0.000093( 62) 7 0.000338( 101) 0 24 H 9 0.000039( 23) 8 -0.000066( 63) 7 -0.000206( 102) 0 25 H 10 0.000068( 24) 8 0.000002( 64) 7 -0.000297( 103) 0 26 H 10 -0.000149( 25) 8 -0.000139( 65) 7 0.000209( 104) 0 27 H 10 -0.000315( 26) 8 0.000450( 66) 7 0.000052( 105) 0 28 H 11 0.000071( 27) 8 0.000021( 67) 7 0.000206( 106) 0 29 H 11 -0.000334( 28) 8 0.000285( 68) 7 0.000040( 107) 0 30 H 11 -0.000001( 29) 8 -0.000001( 69) 7 0.000370( 108) 0 31 H 13 0.000076( 30) 12 0.000175( 70) 7 0.000278( 109) 0 32 H 13 -0.000154( 31) 12 0.000227( 71) 7 -0.000073( 110) 0 33 H 13 -0.000035( 32) 12 -0.000197( 72) 7 -0.000012( 111) 0 34 H 14 0.000052( 33) 12 -0.000017( 73) 7 -0.000074( 112) 0 35 H 14 -0.000099( 34) 12 0.000175( 74) 7 -0.000308( 113) 0 36 H 14 0.000076( 35) 12 -0.000080( 75) 7 0.000040( 114) 0 37 H 15 0.000158( 36) 12 -0.000694( 76) 7 -0.000068( 115) 0 38 H 15 -0.000404( 37) 12 0.000185( 77) 7 -0.000678( 116) 0 39 H 15 0.000099( 38) 12 0.000472( 78) 7 0.000009( 117) 0 40 H 16 -0.000013( 39) 3 -0.000098( 79) 2 0.000079( 118) 0 41 H 16 -0.000016( 40) 3 -0.000021( 80) 2 -0.000032( 119) 0 42 H 16 0.000032( 41) 3 0.000074( 81) 2 -0.000032( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.018034904 RMS 0.001827746 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 3 out of a maximum of 130 on scan point 22 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 3 Trust test= 7.63D-01 RLast= 3.15D-01 DXMaxT set to 9.44D-01 Eigenvalues --- 0.00065 0.00200 0.00308 0.00465 0.00713 Eigenvalues --- 0.00813 0.01772 0.03625 0.03915 0.04210 Eigenvalues --- 0.05855 0.06483 0.07854 0.07976 0.08132 Eigenvalues --- 0.08187 0.08317 0.08394 0.08672 0.08886 Eigenvalues --- 0.09210 0.09258 0.09486 0.09906 0.10081 Eigenvalues --- 0.10763 0.11768 0.13045 0.13680 0.16332 Eigenvalues --- 0.17382 0.17805 0.18323 0.18522 0.18758 Eigenvalues --- 0.18964 0.19580 0.19915 0.20058 0.20252 Eigenvalues --- 0.20682 0.21814 0.22038 0.22940 0.23283 Eigenvalues --- 0.23824 0.24523 0.27138 0.28437 0.29510 Eigenvalues --- 0.30002 0.30202 0.30386 0.30751 0.31219 Eigenvalues --- 0.31711 0.31768 0.32038 0.32514 0.32726 Eigenvalues --- 0.33161 0.33335 0.33409 0.33732 0.33932 Eigenvalues --- 0.34132 0.34222 0.34748 0.35120 0.35187 Eigenvalues --- 0.35686 0.36401 0.36582 0.37474 0.37622 Eigenvalues --- 0.38191 0.38397 0.38413 0.38430 0.38467 Eigenvalues --- 0.38500 0.38530 0.38567 0.38627 0.38640 Eigenvalues --- 0.38699 0.38871 0.39137 0.39290 0.39427 Eigenvalues --- 0.39569 0.39952 0.40216 0.40627 0.40826 Eigenvalues --- 0.41177 0.41256 0.41309 0.41381 0.41609 Eigenvalues --- 0.43443 0.44799 0.46915 0.47278 0.49139 Eigenvalues --- 0.51239 0.51790 0.54073 0.56289 0.58167 Eigenvalues --- 0.61628 0.68713 0.74407 0.79277 0.83954 Eigenvalues --- 1.16090 2.15753 3.50441 24.157781000.00000 RFO step: Lambda=-1.31031340D-04. Quartic linear search produced a step of -0.16030. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57664 0.00051 0.00035 0.00007 0.00042 2.57706 r2 2.53931 0.00000 -0.00027 -0.00003 -0.00030 2.53902 r3 2.54801 0.00021 0.00012 0.00044 0.00056 2.54856 r4 2.56983 -0.00035 0.00002 -0.00010 -0.00008 2.56974 r5 2.65111 0.00004 -0.00052 0.00051 -0.00001 2.65110 r6 2.82358 -0.00008 0.00159 -0.00025 0.00134 2.82491 r7 3.71131 0.00059 0.00019 0.00163 0.00182 3.71314 r8 3.56057 0.00024 0.00049 0.00056 0.00105 3.56162 r9 3.54878 0.00013 -0.00017 0.00053 0.00036 3.54913 r10 3.55622 0.00005 0.00010 -0.00002 0.00008 3.55631 r11 3.65833 0.00002 -0.00132 0.00131 -0.00001 3.65832 r12 3.55213 0.00027 0.00012 0.00128 0.00139 3.55352 r13 3.56576 0.00009 0.00035 0.00163 0.00198 3.56774 r14 3.56311 0.00016 0.00005 -0.00023 -0.00018 3.56293 r15 2.82410 -0.00002 0.00008 -0.00014 -0.00006 2.82404 r16 2.01385 0.00064 0.00000 0.00084 0.00085 2.01470 r17 2.01968 -0.00002 0.00000 0.00002 0.00002 2.01970 r18 2.02106 0.00002 0.00000 -0.00004 -0.00004 2.02102 r19 2.01888 0.00004 0.00007 0.00030 0.00037 2.01925 r20 2.06098 0.00028 0.00055 0.00043 0.00098 2.06195 r21 2.05713 -0.00003 0.00000 0.00000 -0.00001 2.05713 r22 2.05359 -0.00010 -0.00013 -0.00024 -0.00038 2.05321 r23 2.05657 0.00004 0.00004 0.00005 0.00009 2.05666 r24 2.05735 0.00007 0.00010 -0.00006 0.00004 2.05739 r25 2.05385 -0.00015 -0.00003 -0.00007 -0.00011 2.05375 r26 2.05131 -0.00032 -0.00034 -0.00027 -0.00060 2.05070 r27 2.05691 0.00007 -0.00005 0.00022 0.00017 2.05708 r28 2.05254 -0.00033 0.00009 -0.00120 -0.00111 2.05143 r29 2.05495 0.00000 0.00013 0.00005 0.00017 2.05513 r30 2.05724 0.00008 0.00007 -0.00013 -0.00006 2.05718 r31 2.04844 -0.00015 -0.00013 -0.00010 -0.00023 2.04821 r32 2.05667 -0.00003 0.00003 0.00020 0.00023 2.05690 r33 2.05691 0.00005 0.00005 0.00004 0.00008 2.05700 r34 2.05700 -0.00010 -0.00007 -0.00017 -0.00025 2.05675 r35 2.05197 0.00008 0.00019 -0.00020 -0.00001 2.05196 r36 2.05489 0.00016 -0.00008 0.00034 0.00026 2.05516 r37 2.05293 -0.00040 -0.00011 -0.00068 -0.00079 2.05215 r38 2.05730 0.00010 0.00005 0.00006 0.00011 2.05741 r39 2.03964 -0.00001 0.00000 -0.00020 -0.00019 2.03945 r40 2.03973 -0.00002 -0.00003 0.00018 0.00014 2.03988 r41 2.03648 0.00003 0.00001 0.00006 0.00007 2.03655 a1 2.12294 0.00141 -0.00003 -0.00025 -0.00028 2.12266 a2 2.08499 0.00119 0.00008 0.00007 0.00016 2.08515 a3 2.11801 0.00040 -0.00014 0.00027 0.00013 2.11815 a4 2.10673 0.00185 -0.00006 0.00011 0.00005 2.10678 a5 2.15977 -0.00297 0.00054 -0.00290 -0.00235 2.15742 a6 1.85177 -0.00102 -0.00196 0.00262 0.00066 1.85243 a7 1.87848 0.00200 0.00175 0.00453 0.00628 1.88476 a8 1.94070 0.00151 0.00415 -0.00127 0.00288 1.94358 a9 1.92454 -0.00216 -0.00480 -0.00375 -0.00854 1.91600 a10 2.04857 -0.00345 -0.00117 -0.00355 -0.00471 2.04386 a11 1.88424 -0.00055 0.00000 -0.00553 -0.00554 1.87870 a12 1.90402 -0.00069 -0.00225 -0.00080 -0.00306 1.90096 a13 1.97131 0.00101 0.00222 0.00356 0.00579 1.97710 a14 2.11263 0.00022 0.00001 -0.00055 -0.00053 2.11209 a15 2.06685 0.00031 0.00001 0.00016 0.00017 2.06702 a16 2.12180 -0.00006 -0.00007 0.00008 0.00001 2.12181 a17 2.03525 -0.00005 -0.00002 -0.00016 -0.00018 2.03506 a18 2.07612 -0.00013 0.00008 -0.00010 -0.00002 2.07610 a19 1.88870 -0.00034 -0.00232 0.00032 -0.00201 1.88669 a20 1.90825 0.00018 -0.00076 -0.00079 -0.00154 1.90670 a21 1.97066 -0.00009 -0.00015 0.00068 0.00053 1.97119 a22 1.95861 -0.00007 0.00076 -0.00018 0.00058 1.95919 a23 1.89283 0.00000 -0.00103 0.00116 0.00013 1.89297 a24 1.96199 -0.00014 -0.00065 -0.00349 -0.00414 1.95785 a25 1.97849 0.00045 0.00167 0.00290 0.00458 1.98307 a26 1.90328 0.00002 0.00151 0.00061 0.00212 1.90540 a27 1.97674 0.00028 -0.00075 0.00274 0.00199 1.97873 a28 1.95687 0.00000 -0.00084 -0.00232 -0.00317 1.95371 a29 1.90160 0.00017 -0.00005 0.00304 0.00300 1.90460 a30 1.98654 0.00023 0.00146 0.00027 0.00173 1.98827 a31 1.95008 -0.00020 -0.00126 -0.00290 -0.00416 1.94592 a32 1.91104 -0.00002 -0.00063 0.00036 -0.00027 1.91077 a33 1.93263 0.00017 0.00016 0.00064 0.00081 1.93343 a34 1.99716 -0.00008 0.00043 0.00011 0.00054 1.99770 a35 1.99226 -0.00069 -0.00061 -0.00350 -0.00410 1.98815 a36 1.97034 0.00018 -0.00055 -0.00045 -0.00101 1.96934 a37 1.88984 0.00047 0.00129 0.00302 0.00431 1.89415 a38 1.90430 -0.00010 -0.00009 -0.00067 -0.00076 1.90354 a39 1.90419 -0.00002 -0.00008 0.00048 0.00040 1.90459 a40 1.89921 0.00007 0.00005 0.00020 0.00025 1.89946 d1 0.00307 0.00282 0.00061 0.00135 0.00196 0.00503 d2 -0.00617 0.00126 -0.00049 -0.00058 -0.00107 -0.00724 d3 0.01449 0.00264 0.00047 0.00139 0.00186 0.01635 d4 3.15718 0.00116 0.00090 0.00453 0.00543 3.16260 d6 5.08862 -0.00044 -0.00627 0.01160 0.00534 5.09396 d7 3.01156 0.00181 -0.00689 0.01545 0.00856 3.02012 d8 0.87385 -0.00153 -0.00819 0.00754 -0.00065 0.87320 d10 2.76643 -0.00189 0.00713 -0.01595 -0.00882 2.75761 d11 0.73465 -0.00059 0.01054 -0.01125 -0.00070 0.73395 d12 4.88738 0.00074 0.01093 -0.00952 0.00141 4.88879 d13 3.13652 0.00011 0.00022 0.00570 0.00592 3.14244 d14 3.14003 0.00041 0.00037 0.00342 0.00379 3.14382 d15 3.14884 -0.00017 0.00001 -0.00129 -0.00128 3.14756 d16 3.12803 0.00005 -0.00087 -0.00032 -0.00119 3.12684 d17 3.12727 -0.00008 -0.00089 -0.00146 -0.00236 3.12491 d18 8.91545 -0.00025 -0.00603 0.00280 -0.00323 8.91222 d19 3.26164 0.00002 0.01259 -0.02706 -0.01447 3.24717 d20 1.18748 0.00034 0.01346 -0.02630 -0.01283 1.17465 d21 5.32978 -0.00021 0.01216 -0.02796 -0.01580 5.31397 d22 3.06146 -0.00030 0.00688 -0.02728 -0.02040 3.04106 d23 0.99601 0.00021 0.00843 -0.02471 -0.01628 0.97973 d24 5.13386 0.00005 0.00748 -0.02325 -0.01578 5.11808 d25 3.03471 0.00021 0.00789 0.01194 0.01984 3.05454 d26 0.95563 0.00004 0.00707 0.01000 0.01707 0.97270 d27 5.09866 0.00037 0.00846 0.01079 0.01925 5.11791 d28 3.30573 0.00028 -0.00030 0.02711 0.02681 3.33254 d29 1.22008 -0.00007 -0.00138 0.02418 0.02280 1.24288 d30 5.36501 -0.00001 -0.00158 0.02721 0.02563 5.39064 d31 3.07567 -0.00007 -0.01624 0.00883 -0.00741 3.06826 d32 1.01927 -0.00031 -0.01597 0.00818 -0.00779 1.01148 d33 5.17424 0.00004 -0.01658 0.00919 -0.00740 5.16684 d34 1.15500 -0.00007 -0.00995 -0.04104 -0.05099 1.10402 d35 -0.99344 -0.00068 -0.00922 -0.04030 -0.04952 -1.04296 d36 3.22514 0.00001 -0.00960 -0.03996 -0.04956 3.17558 d37 -2.10241 0.00008 0.00247 -0.03799 -0.03552 -2.13792 d38 2.07122 -0.00003 0.00247 -0.03795 -0.03548 2.03575 d39 -0.01581 -0.00003 0.00251 -0.03963 -0.03711 -0.05292 d5 10.84109 -0.00103 -0.00673 0.00298 -0.00374 10.83735 d9 6.80678 0.01803 0.00000 0.00000 0.00000 6.80678 Item Value Threshold Converged? Maximum Force 0.003449 0.002500 NO RMS Force 0.000797 0.001667 YES Maximum Displacement 0.050988 0.010000 NO RMS Displacement 0.011816 0.006667 NO Predicted change in Energy=-1.043266D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.363723( 1) 3 3 N 2 1.343589( 2) 1 121.620( 42) 4 4 C 3 1.348641( 3) 2 119.470( 43) 1 0.288( 82) 0 5 5 C 4 1.359850( 4) 3 121.361( 44) 2 -0.415( 83) 0 6 6 C 1 1.402900( 5) 2 120.709( 45) 3 0.937( 84) 0 7 7 C 6 1.494880( 6) 1 123.611( 46) 2 181.204( 85) 0 8 8 Si 7 1.964908( 7) 6 106.136( 47) 1 620.934( 86) 0 9 9 C 8 1.884726( 8) 7 107.989( 48) 6 291.862( 87) 0 10 10 C 8 1.878121( 9) 7 111.359( 49) 6 173.040( 88) 0 11 11 C 8 1.881916( 10) 7 109.779( 50) 6 50.031( 89) 0 12 12 Si 7 1.935901( 11) 6 117.104( 51) 1 390.000( 90) 0 13 13 C 12 1.880442( 12) 7 107.642( 52) 6 158.000( 91) 0 14 14 C 12 1.887967( 13) 7 108.917( 53) 6 42.052( 92) 0 15 15 C 12 1.885420( 14) 7 113.279( 54) 6 280.107( 93) 0 16 16 C 3 1.494417( 15) 2 121.014( 55) 1 180.048( 94) 0 17 17 H 1 1.066134( 16) 2 118.431( 56) 3 180.128( 95) 0 18 18 H 2 1.068780( 17) 1 121.571( 57) 6 180.342( 96) 0 19 19 H 4 1.069477( 18) 3 116.601( 58) 2 179.155( 97) 0 20 20 H 5 1.068541( 19) 4 118.952( 59) 3 179.044( 98) 0 21 21 H 7 1.091139( 20) 6 108.099( 60) 1 510.633( 99) 0 22 22 H 9 1.088585( 21) 8 109.246( 61) 7 186.049(100) 0 23 23 H 9 1.086514( 22) 8 112.941( 62) 7 67.302(101) 0 24 24 H 9 1.088336( 23) 8 112.253( 63) 7 304.468(102) 0 25 25 H 10 1.088723( 24) 8 108.459( 64) 7 174.240(103) 0 26 26 H 10 1.086796( 25) 8 112.177( 65) 7 56.135(104) 0 27 27 H 10 1.085184( 26) 8 113.621( 66) 7 293.245(105) 0 28 28 H 11 1.088559( 27) 8 109.171( 67) 7 175.013(106) 0 29 29 H 11 1.085569( 28) 8 113.373( 68) 7 55.731(107) 0 30 30 H 11 1.087526( 29) 8 111.939( 69) 7 293.235(108) 0 31 31 H 13 1.088614( 30) 12 109.125( 70) 7 190.940(109) 0 32 32 H 13 1.083867( 31) 12 113.919( 71) 7 71.212(110) 0 33 33 H 13 1.088465( 32) 12 111.493( 72) 7 308.861(111) 0 34 34 H 14 1.088517( 33) 12 109.479( 73) 7 175.798(112) 0 35 35 H 14 1.088387( 34) 12 110.778( 74) 7 57.954(113) 0 36 36 H 14 1.085852( 35) 12 114.460( 75) 7 296.038(114) 0 37 37 H 15 1.087542( 36) 12 113.913( 76) 7 63.255(115) 0 38 38 H 15 1.085949( 37) 12 112.835( 77) 7 -59.757(116) 0 39 39 H 15 1.088733( 38) 12 108.527( 78) 7 181.947(117) 0 40 40 H 16 1.079229( 39) 3 109.065( 79) 2 -122.494(118) 0 41 41 H 16 1.079455( 40) 3 109.125( 80) 2 116.640(119) 0 42 42 H 16 1.077696( 41) 3 108.831( 81) 2 -3.032(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.363723 3 7 0 1.144130 0.000000 2.068136 4 6 0 2.324693 0.005908 1.416161 5 6 0 2.382864 0.003477 0.057558 6 6 0 1.206007 -0.019724 -0.716440 7 6 0 1.282229 0.005190 -2.209168 8 14 0 1.556514 -1.856955 -2.773124 9 6 0 3.276540 -2.387128 -2.214000 10 6 0 1.464189 -2.026552 -4.641292 11 6 0 0.287177 -2.968386 -1.939389 12 14 0 -0.139397 0.922810 -3.149735 13 6 0 0.512594 1.392639 -4.849803 14 6 0 -0.538094 2.528568 -2.240339 15 6 0 -1.709324 -0.107941 -3.316140 16 6 0 1.128336 -0.001084 3.562469 17 1 0 -0.937544 0.002089 -0.507591 18 1 0 -0.910545 0.009454 1.923285 19 1 0 3.206104 0.019742 2.021721 20 1 0 3.338897 0.023965 -0.419268 21 1 0 2.215647 0.493922 -2.492817 22 1 0 3.492355 -3.378526 -2.608427 23 1 0 3.369562 -2.451222 -1.133375 24 1 0 4.053909 -1.722263 -2.585652 25 1 0 1.723028 -3.049944 -4.907732 26 1 0 2.171786 -1.375473 -5.147777 27 1 0 0.477180 -1.830424 -5.047460 28 1 0 0.390467 -3.981038 -2.325172 29 1 0 -0.738398 -2.661506 -2.119613 30 1 0 0.438120 -3.021863 -0.863717 31 1 0 -0.190343 2.074297 -5.325516 32 1 0 0.643729 0.549792 -5.518518 33 1 0 1.464779 1.915516 -4.781242 34 1 0 -1.284171 3.088054 -2.801778 35 1 0 0.345396 3.159858 -2.166134 36 1 0 -0.929909 2.391649 -1.236940 37 1 0 -2.176158 -0.356668 -2.365904 38 1 0 -1.548448 -1.036801 -3.855235 39 1 0 -2.440812 0.465005 -3.883587 40 1 0 1.672172 0.859243 3.921377 41 1 0 1.582267 -0.912750 3.920288 42 1 0 0.106109 0.052179 3.899581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363723 0.000000 3 N 2.363519 1.343589 0.000000 4 C 2.722084 2.325291 1.348641 0.000000 5 C 2.383562 2.717374 2.361546 1.359850 0.000000 6 C 1.402900 2.404562 2.785333 2.408341 1.408760 7 C 2.554322 3.796009 4.279535 3.772233 2.519811 8 Si 3.682558 4.794217 5.201551 4.648706 3.486664 9 C 4.619079 5.406866 5.346236 4.450922 3.416669 10 C 5.271845 6.504688 7.016108 6.447023 5.200401 11 C 3.557389 4.450206 5.060231 4.925201 4.148695 12 Si 3.285094 4.608938 5.452082 5.268762 4.182547 13 C 5.071763 6.388278 7.084925 6.668510 5.432299 14 C 3.420866 4.435365 5.271289 5.284823 4.493152 15 C 3.732321 4.983428 6.094610 6.219399 5.304739 16 C 3.736888 2.471362 1.494417 2.457225 3.722669 17 H 1.066134 2.093038 3.311758 3.787219 3.368161 18 H 2.127958 1.068780 2.059796 3.274744 3.785170 19 H 3.790363 3.272989 2.062591 1.069477 2.129771 20 H 3.365203 3.785216 3.317341 2.097078 1.068541 21 H 3.371526 4.475036 4.711093 3.940832 2.602481 22 H 5.514968 6.276062 6.228871 5.386570 4.447066 23 H 4.318214 4.857770 4.605508 3.691798 2.901283 24 H 5.107442 5.915905 5.752456 4.689486 3.571712 25 H 6.029661 7.183462 7.635444 7.049245 5.866248 26 H 5.753972 7.000587 7.417372 6.709462 5.389023 27 H 5.390270 6.684416 7.377464 6.968775 5.749438 28 H 4.626830 5.441422 5.976439 5.799530 5.052070 29 H 3.481609 4.445500 5.307049 5.385102 4.645911 30 H 3.173265 3.779563 4.269176 4.233721 3.712608 31 H 5.718396 7.006058 7.794204 7.486912 6.315629 32 H 5.583072 6.934111 7.622990 7.156202 5.866487 33 H 5.354910 6.601165 7.119410 6.541702 5.283253 34 H 4.362927 5.341963 6.256899 6.349373 5.580104 35 H 3.846575 4.750146 5.343381 5.166997 4.365641 36 H 2.848638 3.653514 4.576587 4.829404 4.284105 37 H 3.234251 4.332781 5.550877 5.890088 5.175670 38 H 4.281995 5.541675 6.588722 6.623902 5.643345 39 H 4.610427 5.805863 6.963551 7.141998 6.246077 40 H 4.348753 3.174279 2.109888 2.725815 4.020760 41 H 4.324967 3.142086 2.110816 2.768714 4.049829 42 H 3.901373 2.538613 2.105802 3.330409 4.466221 6 7 8 9 10 6 C 0.000000 7 C 1.494880 0.000000 8 Si 2.779968 1.964908 0.000000 9 C 3.483446 3.114560 1.884726 0.000000 10 C 4.415708 3.174321 1.878121 3.050635 0.000000 11 C 3.321816 3.147232 1.881916 3.057705 3.093976 12 Si 2.935882 1.935901 3.277963 4.847671 3.673550 13 C 4.422700 3.080634 3.995275 5.373406 3.555261 14 C 3.443537 3.111589 4.889177 6.222234 5.524748 15 C 3.907093 3.191798 3.744277 5.591801 3.938056 16 C 4.279655 5.773691 6.615688 6.608751 8.456773 17 H 2.153812 2.796921 3.848247 5.136020 5.193380 18 H 3.383606 4.678187 5.623709 6.355502 7.271750 19 H 3.391088 4.647787 5.406818 4.872301 7.184520 20 H 2.153936 2.726532 3.500769 3.006380 5.054170 21 H 2.106827 1.091139 2.457570 3.082805 3.396090 22 H 4.482026 4.061231 2.467749 1.088585 3.173930 23 H 3.281309 3.398272 2.515765 1.086514 4.014508 24 H 3.808299 3.287559 2.508042 1.088336 3.320376 25 H 5.197737 4.100049 2.451021 3.179452 1.088723 26 H 4.733660 3.366448 2.499873 3.294081 1.086796 27 H 4.750532 3.474693 2.517592 4.021794 1.085184 28 H 4.352601 4.086406 2.464154 3.298837 3.215168 29 H 3.567719 3.346973 2.518134 4.025409 3.407847 30 H 3.102286 3.418451 2.500730 3.206677 4.039001 31 H 5.251504 4.020112 5.002095 6.450203 4.474662 32 H 4.868311 3.414099 3.763348 5.145583 2.842574 33 H 4.509405 3.209087 4.274634 5.327847 3.944552 34 H 4.495320 4.054830 5.702931 7.150048 6.090689 35 H 3.598889 3.291114 5.196504 6.273990 5.854652 36 H 3.263093 3.396169 5.156820 6.440929 6.069746 37 H 3.778002 3.480798 4.043455 5.820460 4.606303 38 H 4.298081 3.436279 3.388864 5.272337 3.267028 39 H 4.854386 4.108058 4.754286 6.603809 4.693720 40 H 4.743336 6.202019 7.225472 7.124309 9.038272 41 H 4.736910 6.205067 6.759730 6.532522 8.634532 42 H 4.745798 6.221115 7.090377 7.306006 8.894493 11 12 13 14 15 11 C 0.000000 12 Si 4.097354 0.000000 13 C 5.247844 1.880442 0.000000 14 C 5.566700 1.887967 3.033741 0.000000 15 C 3.750147 1.885420 3.088816 3.079011 0.000000 16 C 6.307366 6.893070 8.549147 6.545892 7.441706 17 H 3.517629 2.909586 4.784489 3.089510 2.914738 18 H 5.022182 5.211949 7.057849 4.880617 5.301264 19 H 5.756686 6.225100 7.507175 6.203095 7.257444 20 H 4.536290 4.512416 5.430552 4.961894 5.821838 21 H 4.001607 2.482280 3.043594 3.433164 4.055304 22 H 3.299847 5.655451 6.055308 7.160571 6.185066 23 H 3.227725 5.269022 6.062126 6.425998 6.004207 24 H 4.019795 4.989831 5.231625 6.267001 6.029470 25 H 3.298390 4.726728 4.604895 6.583879 4.792660 26 H 4.047577 3.823068 3.241011 5.571193 4.474880 27 H 3.315293 3.400269 3.229312 5.283136 3.277990 28 H 1.088559 5.000838 5.938441 6.576047 4.515752 29 H 1.085569 3.777205 5.045297 5.195341 2.982460 30 H 1.087526 4.595634 5.948298 5.801325 4.372280 31 H 6.092826 2.462223 1.088614 3.137772 3.332725 32 H 5.031388 2.522610 1.083867 4.007333 3.289368 33 H 5.771948 2.494125 1.088465 3.292950 4.039286 34 H 6.316116 2.473836 3.208926 1.088517 3.264921 35 H 6.132713 2.491360 3.217622 1.088387 4.027765 36 H 5.541183 2.537948 4.016418 1.085852 3.343427 37 H 3.615385 2.529793 4.056997 3.320183 1.087542 38 H 3.281921 2.514603 3.337550 4.042346 1.085949 39 H 4.796875 2.458584 3.242944 3.252521 1.088733 40 H 7.135652 7.299756 8.863561 6.755639 8.046838 41 H 6.343398 7.504574 9.130910 7.368305 7.990505 42 H 6.576485 7.107118 8.860800 6.651776 7.442315 16 17 18 19 20 16 C 0.000000 17 H 4.564346 0.000000 18 H 2.616117 2.431037 0.000000 19 H 2.586786 4.854643 4.117838 0.000000 20 H 4.554277 4.277409 4.852372 2.444602 0.000000 21 H 6.172015 3.758408 5.432286 4.646171 2.404611 22 H 7.421298 5.955340 7.169403 5.750516 4.048816 23 H 5.751280 4.996149 5.806669 4.010862 2.576323 24 H 7.022879 5.675063 6.926410 4.998124 2.872938 25 H 9.021835 5.979531 7.934633 7.722681 5.675056 26 H 8.879534 5.752994 7.837008 7.376866 5.067482 27 H 8.826175 5.096073 7.341813 7.800222 5.748769 28 H 7.144845 4.575207 5.972105 6.544428 5.325951 29 H 6.545884 3.119778 4.848575 6.316553 5.169841 30 H 5.403020 3.341192 4.333031 5.023828 4.229551 31 H 9.221843 5.297618 7.571485 8.350985 6.382058 32 H 9.110578 5.282972 7.621558 7.981348 5.791612 33 H 8.567617 5.262742 7.363825 7.273685 5.110490 34 H 7.474396 3.860910 5.651866 7.269337 6.036369 35 H 6.589495 3.790541 5.312794 5.965074 4.674015 36 H 5.744203 2.498400 3.957556 5.775069 4.949467 37 H 6.796450 2.261902 4.486977 6.954257 5.860896 38 H 7.953629 3.557979 5.907018 7.632867 6.067720 39 H 8.270417 3.724440 6.022375 8.182822 6.752855 40 H 1.079229 5.211630 3.374157 2.581938 4.724072 41 H 1.079455 5.176146 3.324544 2.666636 4.774404 42 H 1.077696 4.529336 2.222871 3.624553 5.394828 21 22 23 24 25 21 H 0.000000 22 H 4.079118 0.000000 23 H 3.442888 1.746640 0.000000 24 H 2.880851 1.749020 1.763186 0.000000 25 H 4.316651 2.919809 4.161167 3.547929 0.000000 26 H 3.247365 3.493483 4.325197 3.197989 1.750103 27 H 3.866659 4.175737 4.906254 4.343407 1.748968 28 H 4.835768 3.172533 3.554676 4.311697 3.051601 29 H 4.338478 4.318834 4.229919 4.905668 3.739400 30 H 4.263134 3.535473 2.998615 4.210457 4.243328 31 H 4.038633 7.118856 7.122309 6.319367 5.485743 32 H 3.410119 5.658178 5.972079 5.039172 3.807367 33 H 2.796716 6.071167 6.000295 4.975706 4.973780 34 H 4.367345 8.041719 7.424580 7.188947 7.152155 35 H 3.272884 7.269762 6.457274 6.145256 6.926461 36 H 3.882411 7.398129 6.476849 6.601647 7.079811 37 H 4.475216 6.428257 6.054857 6.381761 5.377571 38 H 4.285756 5.696306 5.796199 5.785162 3.982844 39 H 4.859803 7.183400 7.058930 6.974968 5.544484 40 H 6.447535 7.994379 6.276211 7.394476 9.655956 41 H 6.596045 7.235510 5.576811 7.006539 9.084126 42 H 6.745964 8.098800 6.499829 7.796924 9.476621 26 27 28 29 30 26 H 0.000000 27 H 1.757479 0.000000 28 H 4.234284 3.470376 0.000000 29 H 4.392361 3.277289 1.748644 0.000000 30 H 4.906054 4.350260 1.748753 1.758217 0.000000 31 H 4.184753 3.971114 6.782808 5.745086 6.802460 32 H 2.485770 2.432089 5.548875 4.875989 5.870789 33 H 3.385974 3.883077 6.477328 5.734753 6.385824 34 H 6.113136 5.686552 7.280359 5.815554 6.637278 35 H 5.726703 5.763880 7.142809 5.921575 6.318113 36 H 6.253509 5.858828 6.598392 5.133241 5.596151 37 H 5.261312 4.050050 4.441315 2.727653 4.024212 38 H 3.952911 2.480808 3.843048 2.511620 4.103182 39 H 5.124607 3.890794 5.496553 3.973021 5.437473 40 H 9.353776 9.439404 8.005652 7.395950 6.283549 41 H 9.098981 9.082062 7.059784 6.702539 5.352021 42 H 9.389350 9.150488 7.422617 6.656423 5.678818 31 32 33 34 35 31 H 0.000000 32 H 1.748440 0.000000 33 H 1.749535 1.755819 0.000000 34 H 2.931454 4.188109 3.584669 0.000000 35 H 3.383364 4.259099 3.104866 1.750625 0.000000 36 H 4.167028 4.919419 4.303872 1.749057 1.754979 37 H 4.314204 4.325784 4.924744 3.584933 4.331755 38 H 3.699338 3.176385 4.318935 4.265448 4.904248 39 H 3.119870 3.492074 4.261854 3.064068 4.239673 40 H 9.510538 9.500793 8.768940 7.675179 6.641608 41 H 9.876714 9.597444 9.150384 8.331211 7.427013 42 H 9.448770 9.446546 8.981910 7.487164 6.819665 36 37 38 39 40 36 H 0.000000 37 H 3.221947 0.000000 38 H 4.358018 1.753484 0.000000 39 H 3.605485 1.746010 1.747152 0.000000 40 H 5.977234 7.471143 8.628039 8.831167 0.000000 41 H 6.620203 7.345148 8.383049 8.887285 1.774273 42 H 5.738493 6.680733 8.003787 8.199691 1.761925 41 42 41 H 0.000000 42 H 1.763678 0.000000 Interatomic angles: C1-C2-N3=121.6196 C2-N3-C4=119.4701 N3-C4-C5=121.3609 C2-C1-C6=120.7095 C1-C6-C7=123.6108 C6-C7-Si8=106.1363 C7-Si8-C9=107.9891 C7-Si8-C10=111.359 C9-Si8-C10=108.3336 C7-Si8-C11=109.7788 C9-Si8-C11=108.5414 C10-Si8-C11=110.7438 C6-C7-Si12=117.1043 Si8-C7-Si12=114.3477 C7-Si12-C13=107.6418 C7-Si12-C14=108.9171 C13-Si12-C14=107.2291 C7-Si12-C15=113.2793 C13-Si12-C15=110.2125 C14-Si12-C15=109.3689 C2-N3-C16=121.014 C4-N3-C16=119.5155 C2-C1-H17=118.4313 C6-C1-H17=120.8542 C1-C2-H18=121.5708 N3-C2-H18=116.8071 N3-C4-H19=116.6006 C5-C4-H19=122.0371 C4-C5-H20=118.9516 C6-C7-H21=108.0994 Si8-C7-H21=103.3241 Si12-C7-H21=106.8333 Si8-C9-H22=109.246 Si8-C9-H23=112.9408 H22-C9-H23=106.8381 Si8-C9-H24=112.2534 H22-C9-H24=106.9192 H23-C9-H24=108.3319 Si8-C10-H25=108.459 Si8-C10-H26=112.1765 H25-C10-H26=107.1149 Si8-C10-H27=113.6214 H25-C10-H27=107.1291 H26-C10-H27=108.0278 Si8-C11-H28=109.1714 Si8-C11-H29=113.3729 H28-C11-H29=107.0846 Si8-C11-H30=111.9391 H28-C11-H30=106.9551 H29-C11-H30=108.013 Si12-C13-H31=109.1254 Si12-C13-H32=113.9192 H31-C13-H32=107.1841 Si12-C13-H33=111.493 H31-C13-H33=106.9536 H32-C13-H33=107.8532 Si12-C14-H34=109.4789 Si12-C14-H35=110.7775 H34-C14-H35=107.0624 Si12-C14-H36=114.4601 H34-C14-H36=107.1041 H35-C14-H36=107.6404 Si12-C15-H37=113.9127 Si12-C15-H38=112.8346 H37-C15-H38=107.561 Si12-C15-H39=108.5267 H37-C15-H39=106.6993 H38-C15-H39=106.9131 N3-C16-H40=109.0648 N3-C16-H41=109.125 H40-C16-H41=110.5556 N3-C16-H42=108.8311 H40-C16-H42=109.5452 H41-C16-H42=109.6896 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.397354 -0.805239 0.692571 2 6 0 -2.748166 -0.854887 0.873074 3 7 0 -3.593575 -0.222104 0.042350 4 6 0 -3.100415 0.476199 -1.000722 5 6 0 -1.762068 0.561123 -1.226128 6 6 0 -0.842424 -0.069005 -0.364850 7 6 0 0.625169 0.008849 -0.638301 8 14 0 1.235480 1.708604 0.135788 9 6 0 0.484456 3.111248 -0.874531 10 6 0 3.105810 1.862047 0.060549 11 6 0 0.625444 1.855812 1.909991 12 14 0 1.697392 -1.524729 -0.142126 13 6 0 3.275243 -1.471478 -1.163700 14 6 0 0.772960 -3.099189 -0.622668 15 6 0 2.113049 -1.580011 1.696075 16 6 0 -5.071672 -0.284710 0.253518 17 1 0 -0.773665 -1.328007 1.381314 18 1 0 -3.185356 -1.406985 1.677029 19 1 0 -3.814646 0.950088 -1.640319 20 1 0 -1.414102 1.111925 -2.073074 21 1 0 0.762805 0.157046 -1.710532 22 1 0 0.893664 4.059781 -0.531233 23 1 0 -0.594947 3.177804 -0.769784 24 1 0 0.721164 3.028945 -1.933621 25 1 0 3.384186 2.856819 0.404432 26 1 0 3.485725 1.755763 -0.952118 27 1 0 3.626346 1.148590 0.691141 28 1 0 1.041607 2.756638 2.357521 29 1 0 0.921972 1.021450 2.537981 30 1 0 -0.457023 1.947207 1.961205 31 1 0 3.805294 -2.415604 -1.050769 32 1 0 3.960124 -0.683058 -0.873698 33 1 0 3.059986 -1.353200 -2.224091 34 1 0 1.399206 -3.965206 -0.416029 35 1 0 0.555906 -3.109222 -1.689145 36 1 0 -0.163967 -3.249338 -0.094749 37 1 0 1.243693 -1.680049 2.341799 38 1 0 2.669721 -0.708922 2.028649 39 1 0 2.742735 -2.448410 1.882400 40 1 0 -5.537609 -0.687698 -0.632618 41 1 0 -5.442049 0.708327 0.458266 42 1 0 -5.276152 -0.928773 1.093042 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5689487 0.3072051 0.2422603 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1430.0976498591 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.67660680 A.U. after 10 cycles Convg = 0.5708D-08 -V/T = 2.0050 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000114941 -0.007650705 -0.000250941 2 6 0.000009220 0.000101010 0.000022925 3 7 -0.000250723 -0.000137743 -0.000052865 4 6 0.000035051 0.000086824 0.000010879 5 6 -0.000075428 -0.000167260 0.000009038 6 6 0.002635251 0.014982958 0.000451284 7 6 -0.004904030 -0.012256947 0.000005145 8 14 0.000014914 0.000047202 -0.000309372 9 6 0.000009321 0.000106157 -0.000060587 10 6 -0.000154605 0.000136653 0.000069749 11 6 0.000051009 -0.000021072 0.000075735 12 14 0.002863658 0.004901630 0.000202387 13 6 -0.000030889 0.000093755 0.000001279 14 6 0.000078826 -0.000102173 0.000070587 15 6 0.000154237 -0.000110487 -0.000037990 16 6 0.000196932 0.000059412 0.000014469 17 1 -0.000085269 0.000035299 -0.000105605 18 1 0.000016811 -0.000051100 -0.000027987 19 1 0.000011333 0.000033611 0.000035243 20 1 -0.000033256 -0.000068793 0.000028651 21 1 -0.000244048 0.000288799 -0.000049104 22 1 -0.000008540 0.000010556 -0.000042422 23 1 0.000034138 0.000019873 0.000076363 24 1 0.000004191 0.000013488 0.000074553 25 1 -0.000056376 -0.000027754 0.000020097 26 1 0.000073141 -0.000011603 0.000007964 27 1 -0.000052630 0.000060859 -0.000030857 28 1 0.000056235 -0.000019569 0.000067264 29 1 -0.000138377 0.000060255 -0.000144159 30 1 -0.000053126 0.000031218 -0.000036352 31 1 0.000010378 0.000022678 -0.000024544 32 1 0.000019608 -0.000193790 -0.000053364 33 1 -0.000077652 0.000003613 0.000038164 34 1 0.000022229 -0.000002929 -0.000061216 35 1 0.000036779 -0.000061360 0.000062839 36 1 -0.000078118 -0.000056374 0.000018070 37 1 -0.000009251 -0.000096204 -0.000087924 38 1 -0.000009401 -0.000188623 -0.000020538 39 1 0.000077512 0.000118114 0.000032179 40 1 0.000018607 0.000021760 0.000030193 41 1 -0.000046690 0.000025668 -0.000033199 42 1 -0.000006032 -0.000036906 0.000003971 ------------------------------------------------------------------- Cartesian Forces: Max 0.014982958 RMS 0.001987333 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000041( 1) 3 N 2 -0.000104( 2) 1 -0.000239( 42) 4 C 3 -0.000096( 3) 2 -0.000098( 43) 1 -0.000905( 82) 0 5 C 4 -0.000042( 4) 3 -0.000257( 44) 2 -0.000511( 83) 0 6 C 1 0.000009( 5) 2 0.000221( 45) 3 -0.000806( 84) 0 7 C 6 -0.000103( 6) 1 -0.000790( 46) 2 -0.000137( 85) 0 8 Si 7 -0.000349( 7) 6 0.001412( 47) 1 0.000743( 86) 0 9 C 8 0.000008( 8) 7 -0.000538( 48) 6 -0.000024( 87) 0 10 C 8 -0.000072( 9) 7 -0.000635( 49) 6 -0.000383( 88) 0 11 C 8 0.000010( 10) 7 -0.000257( 50) 6 0.000603( 89) 0 12 Si 7 -0.000262( 11) 6 0.000891( 51) 1 0.016413( 90) 0 13 C 12 -0.000011( 12) 7 0.000016( 52) 6 0.000376( 91) 0 14 C 12 -0.000159( 13) 7 -0.000529( 53) 6 -0.000575( 92) 0 15 C 12 -0.000016( 14) 7 -0.000552( 54) 6 -0.000993( 93) 0 16 C 3 0.000014( 15) 2 0.000443( 55) 1 -0.000083( 94) 0 17 H 1 0.000125( 16) 2 0.000105( 56) 3 0.000062( 95) 0 18 H 2 -0.000029( 17) 1 -0.000030( 57) 6 0.000088( 96) 0 19 H 4 0.000030( 18) 3 -0.000046( 58) 2 -0.000060( 97) 0 20 H 5 -0.000044( 19) 4 -0.000020( 59) 3 0.000120( 98) 0 21 H 7 -0.000067( 20) 6 0.000135( 60) 1 -0.000725( 99) 0 22 H 9 0.000004( 21) 8 -0.000054( 61) 7 0.000070( 100) 0 23 H 9 0.000078( 22) 8 0.000040( 62) 7 -0.000059( 101) 0 24 H 9 -0.000014( 23) 8 0.000061( 63) 7 0.000130( 102) 0 25 H 10 0.000008( 24) 8 -0.000037( 64) 7 0.000123( 103) 0 26 H 10 0.000037( 25) 8 -0.000054( 65) 7 0.000112( 104) 0 27 H 10 0.000070( 26) 8 -0.000001( 66) 7 0.000093( 105) 0 28 H 11 0.000000( 27) 8 0.000008( 67) 7 0.000174( 106) 0 29 H 11 0.000172( 28) 8 -0.000166( 68) 7 0.000164( 107) 0 30 H 11 -0.000045( 29) 8 0.000040( 69) 7 0.000100( 108) 0 31 H 13 0.000018( 30) 12 0.000055( 70) 7 0.000025( 109) 0 32 H 13 0.000186( 31) 12 -0.000154( 71) 7 -0.000043( 110) 0 33 H 13 -0.000064( 32) 12 -0.000082( 72) 7 -0.000082( 111) 0 34 H 14 0.000015( 33) 12 -0.000091( 73) 7 -0.000088( 112) 0 35 H 14 -0.000001( 34) 12 -0.000064( 74) 7 -0.000173( 113) 0 36 H 14 0.000052( 35) 12 -0.000100( 75) 7 -0.000126( 114) 0 37 H 15 -0.000051( 36) 12 0.000199( 76) 7 -0.000134( 115) 0 38 H 15 0.000170( 37) 12 0.000104( 77) 7 0.000128( 116) 0 39 H 15 -0.000007( 38) 12 -0.000282( 78) 7 -0.000092( 117) 0 40 H 16 0.000037( 39) 3 0.000039( 79) 2 -0.000008( 118) 0 41 H 16 -0.000052( 40) 3 -0.000034( 80) 2 -0.000059( 119) 0 42 H 16 0.000005( 41) 3 0.000005( 81) 2 0.000072( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.016413242 RMS 0.001528250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 4 out of a maximum of 130 on scan point 22 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 3 4 Trust test= 8.43D-01 RLast= 1.29D-01 DXMaxT set to 9.44D-01 Eigenvalues --- 0.00040 0.00267 0.00309 0.00464 0.00709 Eigenvalues --- 0.00781 0.01784 0.03623 0.03872 0.04210 Eigenvalues --- 0.05796 0.06540 0.07855 0.07976 0.08133 Eigenvalues --- 0.08185 0.08315 0.08395 0.08673 0.08890 Eigenvalues --- 0.09209 0.09261 0.09481 0.09918 0.10092 Eigenvalues --- 0.10768 0.11767 0.13042 0.13672 0.16336 Eigenvalues --- 0.17393 0.17805 0.18323 0.18529 0.18758 Eigenvalues --- 0.18964 0.19579 0.19916 0.20058 0.20260 Eigenvalues --- 0.20682 0.21814 0.22036 0.22959 0.23283 Eigenvalues --- 0.23870 0.24525 0.27135 0.28437 0.29508 Eigenvalues --- 0.30001 0.30203 0.30387 0.30751 0.31220 Eigenvalues --- 0.31710 0.31769 0.32040 0.32514 0.32727 Eigenvalues --- 0.33166 0.33334 0.33413 0.33733 0.33933 Eigenvalues --- 0.34132 0.34220 0.34747 0.35121 0.35187 Eigenvalues --- 0.35686 0.36401 0.36584 0.37473 0.37622 Eigenvalues --- 0.38191 0.38397 0.38414 0.38431 0.38467 Eigenvalues --- 0.38500 0.38530 0.38567 0.38627 0.38640 Eigenvalues --- 0.38699 0.38871 0.39138 0.39290 0.39427 Eigenvalues --- 0.39571 0.39951 0.40216 0.40627 0.40825 Eigenvalues --- 0.41177 0.41256 0.41309 0.41383 0.41609 Eigenvalues --- 0.43446 0.44812 0.46924 0.47279 0.49139 Eigenvalues --- 0.51232 0.51790 0.54076 0.56289 0.58161 Eigenvalues --- 0.61628 0.68707 0.74379 0.79273 0.83952 Eigenvalues --- 1.16082 2.15770 3.50439 24.157781000.00000 RFO step: Lambda=-4.84397997D-05. Quartic linear search produced a step of -0.08380. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57706 0.00004 -0.00004 0.00002 -0.00002 2.57704 r2 2.53902 -0.00010 0.00002 0.00001 0.00004 2.53906 r3 2.54856 -0.00010 -0.00005 -0.00013 -0.00018 2.54838 r4 2.56974 -0.00004 0.00001 0.00016 0.00017 2.56991 r5 2.65110 0.00001 0.00000 -0.00015 -0.00015 2.65095 r6 2.82491 -0.00010 -0.00011 0.00013 0.00002 2.82493 r7 3.71314 -0.00035 -0.00015 -0.00180 -0.00196 3.71118 r8 3.56162 0.00001 -0.00009 0.00040 0.00031 3.56192 r9 3.54913 -0.00007 -0.00003 -0.00022 -0.00025 3.54889 r10 3.55631 0.00001 -0.00001 -0.00048 -0.00049 3.55582 r11 3.65832 -0.00026 0.00000 -0.00097 -0.00097 3.65735 r12 3.55352 -0.00001 -0.00012 -0.00042 -0.00053 3.55299 r13 3.56774 -0.00016 -0.00017 0.00026 0.00010 3.56784 r14 3.56293 -0.00002 0.00002 0.00009 0.00011 3.56304 r15 2.82404 0.00001 0.00001 0.00007 0.00008 2.82411 r16 2.01470 0.00013 -0.00007 0.00005 -0.00002 2.01469 r17 2.01970 -0.00003 0.00000 -0.00002 -0.00003 2.01967 r18 2.02102 0.00003 0.00000 0.00000 0.00001 2.02103 r19 2.01925 -0.00004 -0.00003 -0.00022 -0.00025 2.01900 r20 2.06195 -0.00007 -0.00008 -0.00001 -0.00009 2.06187 r21 2.05713 0.00000 0.00000 -0.00002 -0.00002 2.05710 r22 2.05321 0.00008 0.00003 0.00032 0.00035 2.05356 r23 2.05666 -0.00001 -0.00001 -0.00002 -0.00003 2.05663 r24 2.05739 0.00001 0.00000 0.00014 0.00014 2.05753 r25 2.05375 0.00004 0.00001 0.00004 0.00005 2.05380 r26 2.05070 0.00007 0.00005 0.00009 0.00014 2.05084 r27 2.05708 0.00000 -0.00001 -0.00004 -0.00005 2.05703 r28 2.05143 0.00017 0.00009 0.00074 0.00084 2.05226 r29 2.05513 -0.00004 -0.00001 -0.00023 -0.00025 2.05488 r30 2.05718 0.00002 0.00001 0.00010 0.00010 2.05728 r31 2.04821 0.00019 0.00002 0.00032 0.00034 2.04855 r32 2.05690 -0.00006 -0.00002 -0.00029 -0.00030 2.05660 r33 2.05700 0.00001 -0.00001 -0.00002 -0.00003 2.05697 r34 2.05675 0.00000 0.00002 -0.00003 -0.00001 2.05674 r35 2.05196 0.00005 0.00000 0.00015 0.00015 2.05211 r36 2.05516 -0.00005 -0.00002 0.00002 0.00000 2.05515 r37 2.05215 0.00017 0.00007 0.00015 0.00022 2.05236 r38 2.05741 -0.00001 -0.00001 0.00001 0.00001 2.05741 r39 2.03945 0.00004 0.00002 -0.00033 -0.00032 2.03913 r40 2.03988 -0.00005 -0.00001 0.00028 0.00027 2.04014 r41 2.03655 0.00001 -0.00001 0.00002 0.00002 2.03657 a1 2.12266 -0.00024 0.00002 -0.00018 -0.00016 2.12251 a2 2.08515 -0.00010 -0.00001 0.00012 0.00010 2.08525 a3 2.11815 -0.00026 -0.00001 0.00000 -0.00001 2.11813 a4 2.10678 0.00022 0.00000 0.00001 0.00000 2.10678 a5 2.15742 -0.00079 0.00020 -0.00118 -0.00099 2.15643 a6 1.85243 0.00141 -0.00006 0.00541 0.00535 1.85778 a7 1.88476 -0.00054 -0.00053 -0.00152 -0.00205 1.88271 a8 1.94358 -0.00064 -0.00024 -0.00180 -0.00204 1.94154 a9 1.91600 -0.00026 0.00072 0.00221 0.00292 1.91893 a10 2.04386 0.00089 0.00040 -0.00133 -0.00094 2.04292 a11 1.87870 0.00002 0.00046 0.00390 0.00436 1.88307 a12 1.90096 -0.00053 0.00026 -0.00060 -0.00034 1.90062 a13 1.97710 -0.00055 -0.00048 -0.00562 -0.00610 1.97100 a14 2.11209 0.00044 0.00004 0.00006 0.00011 2.11220 a15 2.06702 0.00011 -0.00001 0.00006 0.00004 2.06706 a16 2.12181 -0.00003 0.00000 0.00014 0.00014 2.12195 a17 2.03506 -0.00005 0.00002 -0.00003 -0.00001 2.03505 a18 2.07610 -0.00002 0.00000 -0.00007 -0.00007 2.07603 a19 1.88669 0.00013 0.00017 -0.00020 -0.00003 1.88666 a20 1.90670 -0.00005 0.00013 0.00067 0.00080 1.90751 a21 1.97119 0.00004 -0.00004 0.00059 0.00055 1.97173 a22 1.95919 0.00006 -0.00005 -0.00052 -0.00057 1.95862 a23 1.89297 -0.00004 -0.00001 -0.00044 -0.00045 1.89252 a24 1.95785 -0.00005 0.00035 0.00030 0.00064 1.95849 a25 1.98307 0.00000 -0.00038 0.00017 -0.00021 1.98285 a26 1.90540 0.00001 -0.00018 0.00025 0.00008 1.90548 a27 1.97873 -0.00017 -0.00017 -0.00279 -0.00295 1.97577 a28 1.95371 0.00004 0.00027 0.00139 0.00165 1.95536 a29 1.90460 0.00006 -0.00025 0.00024 -0.00002 1.90458 a30 1.98827 -0.00015 -0.00014 0.00040 0.00026 1.98852 a31 1.94592 -0.00008 0.00035 -0.00136 -0.00101 1.94491 a32 1.91077 -0.00009 0.00002 -0.00036 -0.00034 1.91043 a33 1.93343 -0.00006 -0.00007 0.00169 0.00162 1.93505 a34 1.99770 -0.00010 -0.00005 -0.00166 -0.00170 1.99600 a35 1.98815 0.00020 0.00034 0.00048 0.00082 1.98897 a36 1.96934 0.00010 0.00008 0.00221 0.00230 1.97163 a37 1.89415 -0.00028 -0.00036 -0.00192 -0.00228 1.89187 a38 1.90354 0.00004 0.00006 -0.00034 -0.00028 1.90326 a39 1.90459 -0.00003 -0.00003 0.00061 0.00058 1.90517 a40 1.89946 0.00001 -0.00002 -0.00026 -0.00028 1.89918 d1 0.00503 -0.00090 -0.00016 -0.00272 -0.00288 0.00215 d2 -0.00724 -0.00051 0.00009 0.00173 0.00182 -0.00542 d3 0.01635 -0.00081 -0.00016 -0.00119 -0.00135 0.01500 d4 3.16260 -0.00014 -0.00045 -0.00169 -0.00214 3.16046 d6 5.09396 -0.00002 -0.00045 -0.00524 -0.00569 5.08827 d7 3.02012 -0.00038 -0.00072 -0.00441 -0.00512 3.01500 d8 0.87320 0.00060 0.00005 0.00021 0.00026 0.87346 d10 2.75761 0.00038 0.00074 -0.00630 -0.00556 2.75206 d11 0.73395 -0.00057 0.00006 -0.00866 -0.00860 0.72535 d12 4.88879 -0.00099 -0.00012 -0.00615 -0.00627 4.88252 d13 3.14244 -0.00008 -0.00050 0.00887 0.00837 3.15081 d14 3.14382 0.00006 -0.00032 0.00063 0.00031 3.14413 d15 3.14756 0.00009 0.00011 -0.00071 -0.00060 3.14696 d16 3.12684 -0.00006 0.00010 0.00204 0.00214 3.12899 d17 3.12491 0.00012 0.00020 0.00189 0.00208 3.12699 d18 8.91222 -0.00072 0.00027 -0.00013 0.00014 8.91236 d19 3.24717 0.00007 0.00121 0.00862 0.00984 3.25701 d20 1.17465 -0.00006 0.00108 0.00821 0.00929 1.18393 d21 5.31397 0.00013 0.00132 0.00922 0.01055 5.32452 d22 3.04106 0.00012 0.00171 0.00857 0.01027 3.05134 d23 0.97973 0.00011 0.00136 0.00891 0.01028 0.99001 d24 5.11808 0.00009 0.00132 0.00794 0.00926 5.12735 d25 3.05454 0.00017 -0.00166 0.01095 0.00928 3.06383 d26 0.97270 0.00016 -0.00143 0.01229 0.01086 0.98356 d27 5.11791 0.00010 -0.00161 0.01204 0.01042 5.12833 d28 3.33254 0.00002 -0.00225 -0.02332 -0.02557 3.30697 d29 1.24288 -0.00004 -0.00191 -0.02408 -0.02599 1.21689 d30 5.39064 -0.00008 -0.00215 -0.02387 -0.02602 5.36462 d31 3.06826 -0.00009 0.00062 -0.02871 -0.02809 3.04017 d32 1.01148 -0.00017 0.00065 -0.02980 -0.02915 0.98234 d33 5.16684 -0.00013 0.00062 -0.03030 -0.02968 5.13716 d34 1.10402 -0.00013 0.00427 -0.02438 -0.02011 1.08391 d35 -1.04296 0.00013 0.00415 -0.02327 -0.01912 -1.06208 d36 3.17558 -0.00009 0.00415 -0.02497 -0.02081 3.15477 d37 -2.13792 -0.00001 0.00298 -0.12806 -0.12508 -2.26301 d38 2.03575 -0.00006 0.00297 -0.12794 -0.12497 1.91078 d39 -0.05292 0.00007 0.00311 -0.13091 -0.12780 -0.18072 d5 10.83735 0.00074 0.00031 -0.00052 -0.00021 10.83714 d9 6.80678 0.01641 0.00000 0.00000 0.00000 6.80678 Item Value Threshold Converged? Maximum Force 0.001412 0.002500 YES RMS Force 0.000302 0.001667 YES Maximum Displacement 0.127797 0.010000 NO RMS Displacement 0.021345 0.006667 NO Predicted change in Energy=-3.011619D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.363713( 1) 3 3 N 2 1.343610( 2) 1 121.611( 42) 4 4 C 3 1.348545( 3) 2 119.476( 43) 1 0.123( 82) 0 5 5 C 4 1.359938( 4) 3 121.360( 44) 2 -0.310( 83) 0 6 6 C 1 1.402821( 5) 2 120.710( 45) 3 0.860( 84) 0 7 7 C 6 1.494888( 6) 1 123.554( 46) 2 181.081( 85) 0 8 8 Si 7 1.963873( 7) 6 106.443( 47) 1 620.922( 86) 0 9 9 C 8 1.884889( 8) 7 107.872( 48) 6 291.536( 87) 0 10 10 C 8 1.877991( 9) 7 111.242( 49) 6 172.747( 88) 0 11 11 C 8 1.881659( 10) 7 109.946( 50) 6 50.046( 89) 0 12 12 Si 7 1.935386( 11) 6 117.051( 51) 1 390.000( 90) 0 13 13 C 12 1.880160( 12) 7 107.892( 52) 6 157.681( 91) 0 14 14 C 12 1.888018( 13) 7 108.897( 53) 6 41.559( 92) 0 15 15 C 12 1.885478( 14) 7 112.930( 54) 6 279.748( 93) 0 16 16 C 3 1.494457( 15) 2 121.020( 55) 1 180.528( 94) 0 17 17 H 1 1.066126( 16) 2 118.434( 56) 3 180.145( 95) 0 18 18 H 2 1.068766( 17) 1 121.579( 57) 6 180.308( 96) 0 19 19 H 4 1.069481( 18) 3 116.600( 58) 2 179.278( 97) 0 20 20 H 5 1.068410( 19) 4 118.948( 59) 3 179.163( 98) 0 21 21 H 7 1.091092( 20) 6 108.097( 60) 1 510.641( 99) 0 22 22 H 9 1.088573( 21) 8 109.292( 61) 7 186.613(100) 0 23 23 H 9 1.086699( 22) 8 112.972( 62) 7 67.834(101) 0 24 24 H 9 1.088322( 23) 8 112.221( 63) 7 305.073(102) 0 25 25 H 10 1.088797( 24) 8 108.433( 64) 7 174.829(103) 0 26 26 H 10 1.086822( 25) 8 112.213( 65) 7 56.723(104) 0 27 27 H 10 1.085257( 26) 8 113.609( 66) 7 293.775(105) 0 28 28 H 11 1.088533( 27) 8 109.176( 67) 7 175.544(106) 0 29 29 H 11 1.086011( 28) 8 113.204( 68) 7 56.354(107) 0 30 30 H 11 1.087395( 29) 8 112.034( 69) 7 293.832(108) 0 31 31 H 13 1.088667( 30) 12 109.125( 70) 7 189.475(109) 0 32 32 H 13 1.084048( 31) 12 113.934( 71) 7 69.723(110) 0 33 33 H 13 1.088303( 32) 12 111.435( 72) 7 307.370(111) 0 34 34 H 14 1.088502( 33) 12 109.459( 73) 7 174.189(112) 0 35 35 H 14 1.088382( 34) 12 110.870( 74) 7 56.284(113) 0 36 36 H 14 1.085932( 35) 12 114.363( 75) 7 294.337(114) 0 37 37 H 15 1.087540( 36) 12 113.960( 76) 7 62.103(115) 0 38 38 H 15 1.086063( 37) 12 112.966( 77) 7 -60.853(116) 0 39 39 H 15 1.088735( 38) 12 108.396( 78) 7 180.755(117) 0 40 40 H 16 1.079061( 39) 3 109.049( 79) 2 -129.661(118) 0 41 41 H 16 1.079597( 40) 3 109.158( 80) 2 109.479(119) 0 42 42 H 16 1.077705( 41) 3 108.815( 81) 2 -10.355(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.363713 3 7 0 1.144259 0.000000 2.067958 4 6 0 2.324708 0.002526 1.415956 5 6 0 2.382779 -0.001207 0.057263 6 6 0 1.205963 -0.018095 -0.716404 7 6 0 1.280609 0.004291 -2.209260 8 14 0 1.559262 -1.854089 -2.779849 9 6 0 3.286353 -2.374367 -2.232789 10 6 0 1.454751 -2.015216 -4.647995 11 6 0 0.296690 -2.976284 -1.950857 12 14 0 -0.144631 0.916860 -3.148211 13 6 0 0.498932 1.398078 -4.847993 14 6 0 -0.555632 2.515261 -2.231258 15 6 0 -1.703529 -0.130668 -3.314188 16 6 0 1.128888 -0.011803 3.562290 17 1 0 -0.937515 0.002379 -0.507626 18 1 0 -0.910463 0.008774 1.923392 19 1 0 3.206185 0.014465 2.021467 20 1 0 3.338775 0.014637 -0.419517 21 1 0 2.212568 0.494656 -2.494699 22 1 0 3.510621 -3.359339 -2.638407 23 1 0 3.384759 -2.448986 -1.153131 24 1 0 4.055632 -1.697581 -2.599687 25 1 0 1.705989 -3.039162 -4.919827 26 1 0 2.162945 -1.366414 -5.156619 27 1 0 0.466126 -1.812453 -5.047107 28 1 0 0.410960 -3.988281 -2.335184 29 1 0 -0.730269 -2.677360 -2.139062 30 1 0 0.441201 -3.027637 -0.874331 31 1 0 -0.222430 2.056236 -5.329305 32 1 0 0.658079 0.556458 -5.512454 33 1 0 1.434403 1.949744 -4.777554 34 1 0 -1.282968 3.086096 -2.805685 35 1 0 0.329269 3.139996 -2.125275 36 1 0 -0.975666 2.368137 -1.240715 37 1 0 -2.156150 -0.402664 -2.363455 38 1 0 -1.539851 -1.048824 -3.870726 39 1 0 -2.447692 0.445127 -3.861934 40 1 0 1.772421 0.773686 3.927317 41 1 0 1.469939 -0.974379 3.912521 42 1 0 0.120988 0.164034 3.900914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363713 0.000000 3 N 2.363425 1.343610 0.000000 4 C 2.721985 2.325296 1.348545 0.000000 5 C 2.383467 2.717434 2.361531 1.359938 0.000000 6 C 1.402821 2.404488 2.785105 2.408106 1.408454 7 C 2.553587 3.795538 4.279393 3.772577 2.520304 8 Si 3.687344 4.799797 5.206833 4.651635 3.487199 9 C 4.628507 5.419646 5.359348 4.459565 3.419455 10 C 5.270792 6.505230 7.018655 6.449775 5.201626 11 C 3.571013 4.464601 5.072230 4.931693 4.151553 12 Si 3.282192 4.606410 5.450715 5.269275 4.183982 13 C 5.070167 6.386615 7.085298 6.672187 5.437684 14 C 3.407899 4.422565 5.263024 5.283215 4.494908 15 C 3.728663 4.980145 6.090523 6.214394 5.299184 16 C 3.736902 2.471491 1.494457 2.457018 3.722575 17 H 1.066126 2.093048 3.311709 3.787118 3.368005 18 H 2.128017 1.068766 2.059820 3.274730 3.785231 19 H 3.790272 3.272991 2.062501 1.069481 2.129869 20 H 3.365060 3.785174 3.317175 2.097007 1.068410 21 H 3.371003 4.475208 4.712091 3.943093 2.605256 22 H 5.529088 6.294965 6.247776 5.398739 4.451484 23 H 4.334033 4.877359 4.625234 3.705918 2.908718 24 H 5.107671 5.919330 5.757150 4.691678 3.568683 25 H 6.029229 7.185387 7.640758 7.055269 5.870148 26 H 5.756400 7.004295 7.422892 6.715572 5.394134 27 H 5.382894 6.678388 7.373534 6.965605 5.745325 28 H 4.639866 5.455008 5.985965 5.801726 5.050607 29 H 3.503875 4.468891 5.327394 5.399336 4.655825 30 H 3.182090 3.790790 4.279947 4.239682 3.714413 31 H 5.716561 7.005289 7.798426 7.496944 6.327345 32 H 5.579414 6.929963 7.616342 7.147542 5.857245 33 H 5.355748 6.601074 7.123674 6.553157 5.299159 34 H 4.363698 5.343582 6.258419 6.351848 5.582617 35 H 3.805888 4.705425 5.301602 5.134764 4.341374 36 H 2.845939 3.652813 4.587970 4.852471 4.310184 37 H 3.224444 4.324685 5.540059 5.875901 5.159740 38 H 4.295776 5.556125 6.600943 6.632432 5.649214 39 H 4.593895 5.787635 6.947220 7.129363 6.236406 40 H 4.377658 3.211251 2.109596 2.684519 3.993785 41 H 4.291614 3.099444 2.111372 2.813860 4.079626 42 H 3.906235 2.545375 2.105639 3.325279 4.462808 6 7 8 9 10 6 C 0.000000 7 C 1.494888 0.000000 8 Si 2.784511 1.963873 0.000000 9 C 3.489909 3.111523 1.884889 0.000000 10 C 4.416762 3.171145 1.877991 3.052371 0.000000 11 C 3.331896 3.149396 1.881659 3.062658 3.088577 12 Si 2.934609 1.935386 3.273698 4.841675 3.661207 13 C 4.424417 3.084894 3.997262 5.370321 3.550234 14 C 3.437425 3.110825 4.885176 6.218465 5.514297 15 C 3.902089 3.184989 3.728471 5.576964 3.912197 16 C 4.279392 5.773566 6.618305 6.619615 8.457459 17 H 2.153718 2.795645 3.852709 5.144528 5.190017 18 H 3.383563 4.677566 5.629412 6.369181 7.271443 19 H 3.390854 4.648333 5.408927 4.879717 7.188104 20 H 2.153625 2.727514 3.497138 2.999674 5.054688 21 H 2.106775 1.091092 2.454531 3.074558 3.392702 22 H 4.491042 4.058464 2.468519 1.088573 3.173597 23 H 3.293496 3.400210 2.516457 1.086699 4.015864 24 H 3.806316 3.278651 2.507751 1.088322 3.325814 25 H 5.200542 4.097649 2.450598 3.187424 1.088797 26 H 4.738068 3.368127 2.500259 3.290410 1.086822 27 H 4.745742 3.466600 2.517367 4.023657 1.085257 28 H 4.360603 4.088127 2.463961 3.298952 3.214277 29 H 3.583942 3.352583 2.516016 4.029124 3.392269 30 H 3.109203 3.417488 2.501654 3.219791 4.036436 31 H 5.255664 4.025454 4.996478 6.444394 4.455764 32 H 4.861315 3.406394 3.753664 5.123842 2.827629 33 H 4.518575 3.225613 4.298321 5.348223 3.967128 34 H 4.493982 4.052798 5.699506 7.143078 6.075573 35 H 3.567499 3.277918 5.184808 6.258123 5.848677 36 H 3.275440 3.408316 5.159649 6.452934 6.060549 37 H 3.763572 3.464202 4.010525 5.790123 4.567062 38 H 4.307161 3.438679 3.382745 5.266132 3.241250 39 H 4.843359 4.101938 4.744785 6.594159 4.679769 40 H 4.744675 6.204146 7.206713 7.081605 9.023018 41 H 4.734037 6.202406 6.750532 6.559280 8.623572 42 H 4.746574 6.221291 7.125591 7.354273 8.922549 11 12 13 14 15 11 C 0.000000 12 Si 4.096949 0.000000 13 C 5.250651 1.880160 0.000000 14 C 5.564364 1.888018 3.034387 0.000000 15 C 3.735917 1.885478 3.088762 3.080803 0.000000 16 C 6.314704 6.893119 8.550875 6.541319 7.437921 17 H 3.532507 2.904760 4.780182 3.071045 2.912262 18 H 5.037617 5.208865 7.054659 4.865131 5.299117 19 H 5.760998 6.226384 7.512196 6.204105 7.252280 20 H 4.532647 4.515959 5.439670 4.970104 5.815932 21 H 4.001722 2.482281 3.048067 3.437321 4.049495 22 H 3.308899 5.648596 6.048600 7.156194 6.169956 23 H 3.232736 5.269332 6.064644 6.429058 5.994618 24 H 4.023146 4.977789 5.223801 6.256799 6.011128 25 H 3.287076 4.713122 4.599048 6.572286 4.760486 26 H 4.043699 3.817322 3.241389 5.569183 4.457716 27 H 3.312095 3.380529 3.216866 5.263279 3.246353 28 H 1.088533 5.003009 5.944309 6.575801 4.506738 29 H 1.086011 3.778858 5.045635 5.196375 2.968804 30 H 1.087395 4.590510 5.948131 5.792982 4.352608 31 H 6.083556 2.461991 1.088667 3.149543 3.322182 32 H 5.029498 2.522672 1.084048 4.009520 3.298743 33 H 5.792268 2.492981 1.088303 3.280804 4.039328 34 H 6.322855 2.473605 3.193054 1.088502 3.283751 35 H 6.118853 2.492652 3.236705 1.088382 4.030264 36 H 5.539497 2.536802 4.015956 1.085932 3.327627 37 H 3.579131 2.530454 4.057716 3.330678 1.087540 38 H 3.282359 2.516462 3.331518 4.044656 1.086063 39 H 4.784339 2.456832 3.250080 3.244141 1.088735 40 H 7.126920 7.332032 8.889191 6.810357 8.083284 41 H 6.305817 7.485823 9.127870 7.350275 7.937762 42 H 6.643469 7.094185 8.843589 6.602243 7.448047 16 17 18 19 20 16 C 0.000000 17 H 4.564475 0.000000 18 H 2.616365 2.431177 0.000000 19 H 2.586500 4.854555 4.117820 0.000000 20 H 4.554018 4.277215 4.852348 2.444583 0.000000 21 H 6.173975 3.756836 5.432212 4.649044 2.409385 22 H 7.438231 5.968860 7.190283 5.761046 4.041870 23 H 5.767495 5.010780 5.827050 4.022257 2.570942 24 H 7.026921 5.674336 6.930511 5.000772 2.863339 25 H 9.024647 5.975500 7.935073 7.730252 5.678421 26 H 8.883897 5.753224 7.839868 7.383773 5.072476 27 H 8.820618 5.086325 7.334829 7.798095 5.744994 28 H 7.148986 4.591701 5.988161 6.543368 5.316506 29 H 6.562551 3.144127 4.873532 6.328633 5.173084 30 H 5.408491 3.349078 4.344427 5.028436 4.225899 31 H 9.228396 5.289448 7.567503 8.364095 6.399713 32 H 9.104699 5.282161 7.619192 7.971610 5.780805 33 H 8.572864 5.258376 7.359921 7.287744 5.134565 34 H 7.480984 3.861311 5.654452 7.272469 6.040543 35 H 6.551459 3.750489 5.266231 5.936418 4.662038 36 H 5.758656 2.477032 3.947457 5.802541 4.982743 37 H 6.786656 2.256819 4.483087 6.939465 5.843564 38 H 7.965381 3.574671 5.923381 7.640247 6.069826 39 H 8.253472 3.705137 6.001955 8.171059 6.746759 40 H 1.079061 5.254273 3.434920 2.502870 4.682370 41 H 1.079597 5.127142 3.254157 2.751080 4.820503 42 H 1.077705 4.536715 2.235753 3.615678 5.389118 21 22 23 24 25 21 H 0.000000 22 H 4.069260 0.000000 23 H 3.440766 1.746605 0.000000 24 H 2.865975 1.749278 1.762727 0.000000 25 H 4.315755 2.926447 4.165883 3.564226 0.000000 26 H 3.248364 3.482725 4.323507 3.198412 1.750132 27 H 3.858446 4.178953 4.907815 4.345988 1.748793 28 H 4.834043 3.177328 3.551079 4.312876 3.042747 29 H 4.341481 4.324303 4.237649 4.906831 3.714689 30 H 4.262614 3.555746 3.012822 4.220190 4.238615 31 H 4.050030 7.106691 7.123852 6.312192 5.463474 32 H 3.395159 5.632993 5.955769 5.010815 3.791808 33 H 2.816780 6.088760 6.024049 4.991686 4.998318 34 H 4.362458 8.034308 7.426692 7.171237 7.135983 35 H 3.268196 7.254354 6.443431 6.124785 6.920034 36 H 3.904771 7.408393 6.498127 6.609903 7.068664 37 H 4.461850 6.397642 6.029427 6.349713 5.329379 38 H 4.284441 5.688969 5.796341 5.774587 3.949372 39 H 4.856934 7.174432 7.052020 6.962592 5.523810 40 H 6.443126 7.950595 6.228659 7.343159 9.634012 41 H 6.615287 7.264094 5.612649 7.043981 9.073556 42 H 6.737052 8.164954 6.559226 7.823352 9.517256 26 27 28 29 30 26 H 0.000000 27 H 1.757879 0.000000 28 H 4.231328 3.477326 0.000000 29 H 4.381201 3.261311 1.749109 0.000000 30 H 4.905308 4.346188 1.748669 1.759142 0.000000 31 H 4.175448 3.939606 6.775111 5.730836 6.792125 32 H 2.467525 2.421804 5.550745 4.874922 5.865574 33 H 3.416339 3.894142 6.501750 5.749569 6.402806 34 H 6.101316 5.663840 7.289552 5.828146 6.639323 35 H 5.732290 5.751746 7.131835 5.913074 6.294210 36 H 6.255562 5.834784 6.597321 5.130720 5.590718 37 H 5.233084 4.008220 4.409933 2.694018 3.981734 38 H 3.932567 2.447641 3.847592 2.511217 4.101055 39 H 5.120143 3.871903 5.491627 3.958251 5.415862 40 H 9.340794 9.430525 7.984286 7.414454 6.267219 41 H 9.104024 9.054553 7.017041 6.660534 5.309249 42 H 9.410141 9.170207 7.497648 6.729002 5.752588 31 32 33 34 35 31 H 0.000000 32 H 1.748763 0.000000 33 H 1.749533 1.756132 0.000000 34 H 2.924724 4.182503 3.544527 0.000000 35 H 3.427056 4.272676 3.110081 1.750763 0.000000 36 H 4.169078 4.919253 4.300316 1.749008 1.755297 37 H 4.310652 4.330820 4.924812 3.623459 4.334106 38 H 3.674840 3.178538 4.319715 4.277600 4.907792 39 H 3.114585 3.518867 4.262968 3.073591 4.241440 40 H 9.555596 9.507798 8.790458 7.746997 6.657025 41 H 9.872187 9.582939 9.168924 8.318668 7.394875 42 H 9.428430 9.436840 8.957099 7.449027 6.724186 36 37 38 39 40 36 H 0.000000 37 H 3.214253 0.000000 38 H 4.348664 1.751917 0.000000 39 H 3.568699 1.746192 1.748182 0.000000 40 H 6.066532 7.509413 8.666150 8.865085 0.000000 41 H 6.611296 7.270712 8.345256 8.820713 1.774104 42 H 5.700620 6.689455 8.039141 8.181622 1.760569 41 42 41 H 0.000000 42 H 1.765160 0.000000 Interatomic angles: C1-C2-N3=121.6106 C2-N3-C4=119.4759 N3-C4-C5=121.3602 C2-C1-C6=120.7097 C1-C6-C7=123.5543 C6-C7-Si8=106.4431 C7-Si8-C9=107.8716 C7-Si8-C10=111.2423 C9-Si8-C10=108.4225 C7-Si8-C11=109.9464 C9-Si8-C11=108.8039 C10-Si8-C11=110.4718 C6-C7-Si12=117.0507 Si8-C7-Si12=114.1874 C7-Si12-C13=107.8918 C7-Si12-C14=108.8974 C13-Si12-C14=107.2718 C7-Si12-C15=112.9297 C13-Si12-C15=110.2195 C14-Si12-C15=109.4584 C2-N3-C16=121.0202 C4-N3-C16=119.5026 C2-C1-H17=118.4337 C6-C1-H17=120.8527 C1-C2-H18=121.5786 N3-C2-H18=116.8086 N3-C4-H19=116.5999 C5-C4-H19=122.0386 C4-C5-H20=118.9477 C6-C7-H21=108.0974 Si8-C7-H21=103.1841 Si12-C7-H21=106.8685 Si8-C9-H22=109.2921 Si8-C9-H23=112.9721 H22-C9-H23=106.8228 Si8-C9-H24=112.2209 H22-C9-H24=106.944 H23-C9-H24=108.2781 Si8-C10-H25=108.4333 Si8-C10-H26=112.2134 H25-C10-H26=107.1104 Si8-C10-H27=113.6092 H25-C10-H27=107.1031 H26-C10-H27=108.0566 Si8-C11-H28=109.1757 Si8-C11-H29=113.2036 H28-C11-H29=107.0962 Si8-C11-H30=112.0338 H28-C11-H30=106.9588 H29-C11-H30=108.0735 Si12-C13-H31=109.1246 Si12-C13-H32=113.934 H31-C13-H32=107.1961 Si12-C13-H33=111.4352 H31-C13-H33=106.9611 H32-C13-H33=107.88 Si12-C14-H34=109.4594 Si12-C14-H35=110.8704 H34-C14-H35=107.0761 Si12-C14-H36=114.3626 H34-C14-H36=107.0952 H35-C14-H36=107.6635 Si12-C15-H37=113.9599 Si12-C15-H38=112.9663 H37-C15-H38=107.4132 Si12-C15-H39=108.3961 H37-C15-H39=106.7153 H38-C15-H39=106.996 N3-C16-H40=109.0487 N3-C16-H41=109.158 H40-C16-H41=110.5418 N3-C16-H42=108.8149 H40-C16-H42=109.4323 H41-C16-H42=109.8151 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.400075 -0.808367 0.687605 2 6 0 -2.750825 -0.857754 0.868572 3 7 0 -3.596013 -0.220680 0.040875 4 6 0 -3.102635 0.484410 -0.997394 5 6 0 -1.764172 0.570282 -1.222283 6 6 0 -0.845216 -0.069376 -0.367824 7 6 0 0.622750 0.009678 -0.638964 8 14 0 1.240582 1.705326 0.135539 9 6 0 0.500697 3.109342 -0.881376 10 6 0 3.112137 1.843701 0.064933 11 6 0 0.635886 1.858233 1.910814 12 14 0 1.693149 -1.524876 -0.143878 13 6 0 3.270790 -1.482613 -1.165770 14 6 0 0.761719 -3.097954 -0.615552 15 6 0 2.108637 -1.568338 1.694737 16 6 0 -5.073593 -0.274084 0.258373 17 1 0 -0.776426 -1.334786 1.373586 18 1 0 -3.188130 -1.412370 1.670710 19 1 0 -3.816691 0.963174 -1.633551 20 1 0 -1.416026 1.128209 -2.064311 21 1 0 0.761846 0.160265 -1.710625 22 1 0 0.920492 4.056143 -0.546218 23 1 0 -0.577838 3.188000 -0.774177 24 1 0 0.732577 3.016841 -1.940678 25 1 0 3.397799 2.833017 0.418668 26 1 0 3.493614 1.743755 -0.947820 27 1 0 3.625343 1.120546 0.690593 28 1 0 1.050075 2.762581 2.352975 29 1 0 0.940550 1.026922 2.539719 30 1 0 -0.446603 1.944752 1.967028 31 1 0 3.809215 -2.418947 -1.029486 32 1 0 3.948535 -0.680905 -0.895425 33 1 0 3.054016 -1.392809 -2.228478 34 1 0 1.397308 -3.963252 -0.436324 35 1 0 0.512778 -3.098233 -1.675082 36 1 0 -0.158198 -3.257214 -0.060900 37 1 0 1.238310 -1.643321 2.342543 38 1 0 2.682549 -0.705578 2.020012 39 1 0 2.719733 -2.448386 1.888184 40 1 0 -5.555639 -0.554440 -0.665426 41 1 0 -5.418597 0.694725 0.586872 42 1 0 -5.287340 -1.013185 1.013018 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5699146 0.3070452 0.2422736 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1430.3593729749 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.67661966 A.U. after 11 cycles Convg = 0.6845D-08 -V/T = 2.0050 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000228489 -0.007286646 0.000007696 2 6 -0.000057044 0.000036086 -0.000014147 3 7 0.000322801 -0.000062541 0.000054700 4 6 -0.000023448 0.000012135 -0.000049923 5 6 -0.000015164 0.000287551 0.000014673 6 6 0.002505342 0.013319128 0.000182341 7 6 -0.004608333 -0.011432233 -0.000246640 8 14 0.000019689 0.000030978 -0.000333041 9 6 -0.000060143 -0.000118023 0.000096477 10 6 0.000026181 -0.000003212 -0.000091345 11 6 -0.000051297 0.000178452 0.000178090 12 14 0.002684430 0.004362937 0.000464486 13 6 0.000006924 -0.000055917 -0.000014436 14 6 -0.000138125 -0.000166714 0.000028142 15 6 -0.000243371 0.000202748 -0.000022965 16 6 -0.000186356 -0.000054073 -0.000012423 17 1 -0.000017079 0.000028795 -0.000037634 18 1 -0.000020105 0.000018916 0.000031178 19 1 -0.000012555 -0.000003641 -0.000036580 20 1 0.000044938 0.000069175 -0.000015884 21 1 -0.000129624 0.000381685 -0.000008056 22 1 0.000027333 0.000029465 -0.000049787 23 1 -0.000081173 0.000015386 0.000002928 24 1 -0.000008434 -0.000005304 -0.000033787 25 1 -0.000011082 0.000001738 0.000011075 26 1 0.000034638 -0.000045596 -0.000002137 27 1 0.000132403 0.000017327 0.000000042 28 1 0.000054378 -0.000017115 0.000039292 29 1 0.000166703 -0.000114030 0.000050285 30 1 -0.000136284 0.000046003 0.000065378 31 1 0.000035849 0.000016895 0.000000159 32 1 0.000002283 0.000055912 0.000048463 33 1 0.000042352 0.000038347 -0.000003766 34 1 0.000014337 0.000019804 -0.000017000 35 1 0.000028600 -0.000069506 -0.000001131 36 1 -0.000039267 0.000084493 -0.000053619 37 1 -0.000020796 0.000105552 -0.000034603 38 1 0.000107082 0.000155939 -0.000129139 39 1 -0.000111303 -0.000135348 -0.000064832 40 1 -0.000014092 -0.000002722 -0.000046496 41 1 0.000021842 0.000050870 -0.000034578 42 1 -0.000064540 0.000006305 0.000078543 ------------------------------------------------------------------- Cartesian Forces: Max 0.013319128 RMS 0.001817772 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000031( 1) 3 N 2 0.000037( 2) 1 0.000132( 42) 4 C 3 0.000038( 3) 2 -0.000162( 43) 1 0.001728( 82) 0 5 C 4 0.000002( 4) 3 0.000092( 44) 2 0.000777( 83) 0 6 C 1 0.000094( 5) 2 0.000158( 45) 3 0.001671( 84) 0 7 C 6 -0.000087( 6) 1 -0.000121( 46) 2 0.000752( 85) 0 8 Si 7 0.000020( 7) 6 -0.000906( 47) 1 -0.000067( 86) 0 9 C 8 -0.000086( 8) 7 0.000222( 48) 6 0.000381( 87) 0 10 C 8 0.000074( 9) 7 0.000255( 49) 6 0.000770( 88) 0 11 C 8 0.000069( 10) 7 -0.000679( 50) 6 -0.000684( 89) 0 12 Si 7 0.000335( 11) 6 0.000267( 51) 1 0.017732( 90) 0 13 C 12 0.000017( 12) 7 -0.000259( 52) 6 -0.000301( 91) 0 14 C 12 -0.000104( 13) 7 0.000355( 53) 6 -0.000288( 92) 0 15 C 12 0.000061( 14) 7 0.001403( 54) 6 -0.000299( 93) 0 16 C 3 -0.000012( 15) 2 -0.000494( 55) 1 0.000035( 94) 0 17 H 1 0.000033( 16) 2 0.000050( 56) 3 0.000051( 95) 0 18 H 2 0.000034( 17) 1 0.000032( 57) 6 -0.000032( 96) 0 19 H 4 -0.000031( 18) 3 0.000047( 58) 2 0.000006( 97) 0 20 H 5 0.000048( 19) 4 -0.000013( 59) 3 -0.000121( 98) 0 21 H 7 0.000063( 20) 6 -0.000027( 60) 1 -0.000780( 99) 0 22 H 9 -0.000002( 21) 8 0.000007( 61) 7 0.000124( 100) 0 23 H 9 -0.000005( 22) 8 -0.000169( 62) 7 0.000014( 101) 0 24 H 9 0.000002( 23) 8 -0.000037( 63) 7 -0.000057( 102) 0 25 H 10 -0.000007( 24) 8 -0.000018( 64) 7 0.000022( 103) 0 26 H 10 -0.000004( 25) 8 0.000012( 65) 7 0.000108( 104) 0 27 H 10 -0.000117( 26) 8 0.000085( 66) 7 0.000091( 105) 0 28 H 11 0.000008( 27) 8 -0.000025( 67) 7 0.000132( 106) 0 29 H 11 -0.000198( 28) 8 0.000126( 68) 7 0.000041( 107) 0 30 H 11 0.000044( 29) 8 0.000169( 69) 7 0.000243( 108) 0 31 H 13 -0.000014( 30) 12 0.000046( 70) 7 0.000058( 109) 0 32 H 13 -0.000073( 31) 12 0.000002( 71) 7 -0.000025( 110) 0 33 H 13 0.000056( 32) 12 0.000016( 72) 7 -0.000021( 111) 0 34 H 14 0.000010( 33) 12 0.000005( 73) 7 -0.000054( 112) 0 35 H 14 -0.000017( 34) 12 -0.000131( 74) 7 -0.000069( 113) 0 36 H 14 -0.000045( 35) 12 0.000164( 75) 7 -0.000105( 114) 0 37 H 15 -0.000048( 36) 12 -0.000043( 76) 7 0.000188( 115) 0 38 H 15 -0.000050( 37) 12 -0.000322( 77) 7 -0.000301( 116) 0 39 H 15 0.000037( 38) 12 0.000350( 78) 7 0.000133( 117) 0 40 H 16 -0.000026( 39) 3 -0.000082( 79) 2 0.000018( 118) 0 41 H 16 -0.000050( 40) 3 -0.000041( 80) 2 0.000072( 119) 0 42 H 16 0.000086( 41) 3 0.000111( 81) 2 0.000008( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.017732442 RMS 0.001654243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 5 out of a maximum of 130 on scan point 22 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 3 4 5 Trust test= 4.27D-01 RLast= 2.34D-01 DXMaxT set to 9.44D-01 Eigenvalues --- 0.00064 0.00264 0.00307 0.00453 0.00708 Eigenvalues --- 0.00736 0.01787 0.03623 0.03854 0.04210 Eigenvalues --- 0.05773 0.06579 0.07856 0.07975 0.08134 Eigenvalues --- 0.08186 0.08314 0.08396 0.08678 0.08891 Eigenvalues --- 0.09209 0.09267 0.09479 0.09922 0.10096 Eigenvalues --- 0.10769 0.11765 0.13041 0.13666 0.16344 Eigenvalues --- 0.17398 0.17805 0.18323 0.18531 0.18758 Eigenvalues --- 0.18964 0.19578 0.19918 0.20059 0.20263 Eigenvalues --- 0.20682 0.21815 0.22040 0.22965 0.23284 Eigenvalues --- 0.23886 0.24526 0.27136 0.28437 0.29508 Eigenvalues --- 0.30001 0.30203 0.30387 0.30751 0.31221 Eigenvalues --- 0.31710 0.31769 0.32041 0.32514 0.32727 Eigenvalues --- 0.33169 0.33334 0.33414 0.33733 0.33933 Eigenvalues --- 0.34136 0.34221 0.34749 0.35121 0.35188 Eigenvalues --- 0.35686 0.36401 0.36583 0.37473 0.37622 Eigenvalues --- 0.38191 0.38397 0.38414 0.38431 0.38467 Eigenvalues --- 0.38501 0.38530 0.38567 0.38627 0.38640 Eigenvalues --- 0.38699 0.38870 0.39138 0.39290 0.39427 Eigenvalues --- 0.39572 0.39950 0.40217 0.40626 0.40825 Eigenvalues --- 0.41177 0.41256 0.41309 0.41383 0.41609 Eigenvalues --- 0.43448 0.44818 0.46928 0.47279 0.49139 Eigenvalues --- 0.51226 0.51790 0.54077 0.56289 0.58163 Eigenvalues --- 0.61628 0.68707 0.74382 0.79283 0.83950 Eigenvalues --- 1.16079 2.15776 3.50439 24.157781000.00000 RFO step: Lambda=-1.88220035D-05. Quartic linear search produced a step of -0.34280. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57704 -0.00003 0.00001 -0.00019 -0.00019 2.57686 r2 2.53906 0.00004 -0.00001 0.00026 0.00024 2.53930 r3 2.54838 0.00004 0.00006 -0.00018 -0.00012 2.54826 r4 2.56991 0.00000 -0.00006 0.00016 0.00011 2.57002 r5 2.65095 0.00009 0.00005 0.00029 0.00034 2.65129 r6 2.82493 -0.00009 -0.00001 -0.00001 -0.00001 2.82492 r7 3.71118 0.00002 0.00067 -0.00078 -0.00011 3.71108 r8 3.56192 -0.00009 -0.00011 0.00006 -0.00004 3.56188 r9 3.54889 0.00007 0.00008 0.00001 0.00010 3.54899 r10 3.55582 0.00007 0.00017 0.00001 0.00017 3.55599 r11 3.65735 0.00033 0.00033 0.00060 0.00094 3.65829 r12 3.55299 0.00002 0.00018 0.00013 0.00031 3.55330 r13 3.56784 -0.00010 -0.00003 -0.00024 -0.00027 3.56757 r14 3.56304 0.00006 -0.00004 -0.00019 -0.00023 3.56281 r15 2.82411 -0.00001 -0.00003 0.00000 -0.00003 2.82409 r16 2.01469 0.00003 0.00001 0.00010 0.00010 2.01479 r17 2.01967 0.00003 0.00001 0.00004 0.00005 2.01973 r18 2.02103 -0.00003 0.00000 -0.00005 -0.00005 2.02097 r19 2.01900 0.00005 0.00009 -0.00001 0.00008 2.01908 r20 2.06187 0.00006 0.00003 0.00025 0.00028 2.06215 r21 2.05710 0.00000 0.00001 0.00000 0.00001 2.05711 r22 2.05356 -0.00001 -0.00012 0.00003 -0.00009 2.05347 r23 2.05663 0.00000 0.00001 0.00000 0.00001 2.05664 r24 2.05753 -0.00001 -0.00005 0.00000 -0.00005 2.05748 r25 2.05380 0.00000 -0.00002 0.00004 0.00002 2.05382 r26 2.05084 -0.00012 -0.00005 -0.00011 -0.00016 2.05068 r27 2.05703 0.00001 0.00002 0.00006 0.00007 2.05710 r28 2.05226 -0.00020 -0.00029 -0.00023 -0.00052 2.05175 r29 2.05488 0.00004 0.00008 -0.00003 0.00005 2.05493 r30 2.05728 -0.00001 -0.00003 -0.00005 -0.00008 2.05720 r31 2.04855 -0.00007 -0.00012 0.00006 -0.00006 2.04849 r32 2.05660 0.00006 0.00010 0.00007 0.00018 2.05677 r33 2.05697 0.00001 0.00001 0.00005 0.00006 2.05703 r34 2.05674 -0.00002 0.00000 0.00003 0.00003 2.05678 r35 2.05211 -0.00005 -0.00005 -0.00021 -0.00026 2.05185 r36 2.05515 -0.00005 0.00000 -0.00010 -0.00010 2.05506 r37 2.05236 -0.00005 -0.00007 0.00010 0.00003 2.05239 r38 2.05741 0.00004 0.00000 0.00003 0.00003 2.05744 r39 2.03913 -0.00003 0.00011 -0.00013 -0.00002 2.03911 r40 2.04014 -0.00005 -0.00009 -0.00007 -0.00016 2.03998 r41 2.03657 0.00009 -0.00001 0.00020 0.00019 2.03676 a1 2.12251 0.00013 0.00005 -0.00011 -0.00005 2.12245 a2 2.08525 -0.00016 -0.00004 -0.00002 -0.00005 2.08520 a3 2.11813 0.00009 0.00000 0.00011 0.00011 2.11825 a4 2.10678 0.00016 0.00000 0.00008 0.00008 2.10686 a5 2.15643 -0.00012 0.00034 -0.00088 -0.00055 2.15588 a6 1.85778 -0.00091 -0.00184 0.00147 -0.00037 1.85741 a7 1.88271 0.00022 0.00070 -0.00011 0.00059 1.88330 a8 1.94154 0.00025 0.00070 -0.00007 0.00062 1.94217 a9 1.91893 -0.00068 -0.00100 -0.00036 -0.00136 1.91756 a10 2.04292 0.00027 0.00032 -0.00019 0.00013 2.04305 a11 1.88307 -0.00026 -0.00150 -0.00189 -0.00338 1.87969 a12 1.90062 0.00035 0.00012 0.00097 0.00108 1.90170 a13 1.97100 0.00140 0.00209 0.00196 0.00406 1.97505 a14 2.11220 -0.00049 -0.00004 -0.00089 -0.00092 2.11128 a15 2.06706 0.00005 -0.00001 0.00019 0.00017 2.06723 a16 2.12195 0.00003 -0.00005 0.00019 0.00014 2.12209 a17 2.03505 0.00005 0.00000 0.00011 0.00011 2.03516 a18 2.07603 -0.00001 0.00002 -0.00015 -0.00012 2.07591 a19 1.88666 -0.00003 0.00001 -0.00052 -0.00050 1.88615 a20 1.90751 0.00001 -0.00028 0.00002 -0.00026 1.90725 a21 1.97173 -0.00017 -0.00019 -0.00029 -0.00048 1.97125 a22 1.95862 -0.00004 0.00019 0.00005 0.00025 1.95887 a23 1.89252 -0.00002 0.00015 0.00009 0.00024 1.89276 a24 1.95849 0.00001 -0.00022 -0.00080 -0.00102 1.95748 a25 1.98285 0.00009 0.00007 0.00068 0.00075 1.98361 a26 1.90548 -0.00003 -0.00003 -0.00027 -0.00030 1.90518 a27 1.97577 0.00013 0.00101 0.00008 0.00109 1.97687 a28 1.95536 0.00017 -0.00057 0.00059 0.00003 1.95539 a29 1.90458 0.00005 0.00001 0.00072 0.00072 1.90531 a30 1.98852 0.00000 -0.00009 -0.00057 -0.00066 1.98787 a31 1.94491 0.00002 0.00035 -0.00014 0.00021 1.94512 a32 1.91043 0.00000 0.00012 -0.00083 -0.00071 1.90972 a33 1.93505 -0.00013 -0.00056 -0.00038 -0.00093 1.93412 a34 1.99600 0.00016 0.00058 0.00138 0.00196 1.99797 a35 1.98897 -0.00004 -0.00028 -0.00062 -0.00090 1.98807 a36 1.97163 -0.00032 -0.00079 -0.00168 -0.00247 1.96917 a37 1.89187 0.00035 0.00078 0.00207 0.00286 1.89472 a38 1.90326 -0.00008 0.00010 -0.00039 -0.00029 1.90297 a39 1.90517 -0.00004 -0.00020 -0.00003 -0.00023 1.90494 a40 1.89918 0.00011 0.00010 0.00044 0.00054 1.89971 d1 0.00215 0.00173 0.00099 0.00008 0.00107 0.00322 d2 -0.00542 0.00078 -0.00062 -0.00012 -0.00074 -0.00616 d3 0.01500 0.00167 0.00046 0.00049 0.00095 0.01596 d4 3.16046 0.00075 0.00074 0.00218 0.00292 3.16338 d6 5.08827 0.00038 0.00195 0.00207 0.00402 5.09229 d7 3.01500 0.00077 0.00176 0.00320 0.00496 3.01996 d8 0.87346 -0.00068 -0.00009 0.00086 0.00077 0.87423 d10 2.75206 -0.00030 0.00190 -0.00604 -0.00414 2.74792 d11 0.72535 -0.00029 0.00295 -0.00521 -0.00226 0.72309 d12 4.88252 -0.00030 0.00215 -0.00530 -0.00315 4.87937 d13 3.15081 0.00004 -0.00287 0.00312 0.00025 3.15106 d14 3.14413 0.00005 -0.00011 0.00038 0.00028 3.14441 d15 3.14696 -0.00003 0.00021 0.00017 0.00038 3.14734 d16 3.12899 0.00001 -0.00073 -0.00024 -0.00098 3.12801 d17 3.12699 -0.00012 -0.00071 -0.00044 -0.00116 3.12584 d18 8.91236 -0.00078 -0.00005 -0.00432 -0.00437 8.90800 d19 3.25701 0.00012 -0.00337 0.00325 -0.00012 3.25689 d20 1.18393 0.00001 -0.00318 0.00291 -0.00028 1.18365 d21 5.32452 -0.00006 -0.00362 0.00295 -0.00066 5.32386 d22 3.05134 0.00002 -0.00352 -0.00185 -0.00538 3.04596 d23 0.99001 0.00011 -0.00352 -0.00124 -0.00476 0.98524 d24 5.12735 0.00009 -0.00318 -0.00117 -0.00434 5.12300 d25 3.06383 0.00013 -0.00318 0.01111 0.00793 3.07176 d26 0.98356 0.00004 -0.00372 0.01118 0.00746 0.99102 d27 5.12833 0.00024 -0.00357 0.01104 0.00747 5.13580 d28 3.30697 0.00006 0.00876 -0.00207 0.00670 3.31367 d29 1.21689 -0.00003 0.00891 -0.00242 0.00649 1.22338 d30 5.36462 -0.00002 0.00892 -0.00185 0.00707 5.37169 d31 3.04017 -0.00005 0.00963 -0.00708 0.00255 3.04272 d32 0.98234 -0.00007 0.00999 -0.00615 0.00384 0.98617 d33 5.13716 -0.00010 0.01018 -0.00691 0.00326 5.14042 d34 1.08391 0.00019 0.00689 -0.00599 0.00090 1.08481 d35 -1.06208 -0.00030 0.00656 -0.00510 0.00146 -1.06063 d36 3.15477 0.00013 0.00714 -0.00480 0.00234 3.15710 d37 -2.26301 0.00002 0.04288 -0.03420 0.00868 -2.25433 d38 1.91078 0.00007 0.04284 -0.03373 0.00911 1.91989 d39 -0.18072 0.00001 0.04381 -0.03493 0.00887 -0.17185 d5 10.83714 -0.00007 0.00007 -0.00266 -0.00258 10.83456 d9 6.80678 0.01773 0.00000 0.00000 0.00000 6.80678 Item Value Threshold Converged? Maximum Force 0.001728 0.002500 YES RMS Force 0.000342 0.001667 YES Maximum Displacement 0.009113 0.010000 YES RMS Displacement 0.002635 0.006667 YES Predicted change in Energy=-1.697482D-05 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! r1 1.3637 -DE/DX = 0.0 ! ! r2 1.3436 -DE/DX = 0.0 ! ! r3 1.3485 -DE/DX = 0.0 ! ! r4 1.3599 -DE/DX = 0.0 ! ! r5 1.4028 -DE/DX = 0.0001 ! ! r6 1.4949 -DE/DX = -0.0001 ! ! r7 1.9639 -DE/DX = 0.0 ! ! r8 1.8849 -DE/DX = -0.0001 ! ! r9 1.878 -DE/DX = 0.0001 ! ! r10 1.8817 -DE/DX = 0.0001 ! ! r11 1.9354 -DE/DX = 0.0003 ! ! r12 1.8802 -DE/DX = 0.0 ! ! r13 1.888 -DE/DX = -0.0001 ! ! r14 1.8855 -DE/DX = 0.0001 ! ! r15 1.4945 -DE/DX = 0.0 ! ! r16 1.0661 -DE/DX = 0.0 ! ! r17 1.0688 -DE/DX = 0.0 ! ! r18 1.0695 -DE/DX = 0.0 ! ! r19 1.0684 -DE/DX = 0.0 ! ! r20 1.0911 -DE/DX = 0.0001 ! ! r21 1.0886 -DE/DX = 0.0 ! ! r22 1.0867 -DE/DX = 0.0 ! ! r23 1.0883 -DE/DX = 0.0 ! ! r24 1.0888 -DE/DX = 0.0 ! ! r25 1.0868 -DE/DX = 0.0 ! ! r26 1.0853 -DE/DX = -0.0001 ! ! r27 1.0885 -DE/DX = 0.0 ! ! r28 1.086 -DE/DX = -0.0002 ! ! r29 1.0874 -DE/DX = 0.0 ! ! r30 1.0887 -DE/DX = 0.0 ! ! r31 1.084 -DE/DX = -0.0001 ! ! r32 1.0883 -DE/DX = 0.0001 ! ! r33 1.0885 -DE/DX = 0.0 ! ! r34 1.0884 -DE/DX = 0.0 ! ! r35 1.0859 -DE/DX = 0.0 ! ! r36 1.0875 -DE/DX = 0.0 ! ! r37 1.0861 -DE/DX = 0.0 ! ! r38 1.0887 -DE/DX = 0.0 ! ! r39 1.0791 -DE/DX = 0.0 ! ! r40 1.0796 -DE/DX = 0.0 ! ! r41 1.0777 -DE/DX = 0.0001 ! ! a1 121.6106 -DE/DX = 0.0001 ! ! a2 119.4759 -DE/DX = -0.0002 ! ! a3 121.3602 -DE/DX = 0.0001 ! ! a4 120.7097 -DE/DX = 0.0002 ! ! a5 123.5543 -DE/DX = -0.0001 ! ! a6 106.4431 -DE/DX = -0.0009 ! ! a7 107.8716 -DE/DX = 0.0002 ! ! a8 111.2423 -DE/DX = 0.0003 ! ! a9 109.9464 -DE/DX = -0.0007 ! ! a10 117.0507 -DE/DX = 0.0003 ! ! a11 107.8918 -DE/DX = -0.0003 ! ! a12 108.8974 -DE/DX = 0.0004 ! ! a13 112.9297 -DE/DX = 0.0014 ! ! a14 121.0202 -DE/DX = -0.0005 ! ! a15 118.4337 -DE/DX = 0.0001 ! ! a16 121.5786 -DE/DX = 0.0 ! ! a17 116.5999 -DE/DX = 0.0 ! ! a18 118.9477 -DE/DX = 0.0 ! ! a19 108.0974 -DE/DX = 0.0 ! ! a20 109.2921 -DE/DX = 0.0 ! ! a21 112.9721 -DE/DX = -0.0002 ! ! a22 112.2209 -DE/DX = 0.0 ! ! a23 108.4333 -DE/DX = 0.0 ! ! a24 112.2134 -DE/DX = 0.0 ! ! a25 113.6092 -DE/DX = 0.0001 ! ! a26 109.1757 -DE/DX = 0.0 ! ! a27 113.2036 -DE/DX = 0.0001 ! ! a28 112.0338 -DE/DX = 0.0002 ! ! a29 109.1246 -DE/DX = 0.0 ! ! a30 113.934 -DE/DX = 0.0 ! ! a31 111.4352 -DE/DX = 0.0 ! ! a32 109.4594 -DE/DX = 0.0 ! ! a33 110.8704 -DE/DX = -0.0001 ! ! a34 114.3626 -DE/DX = 0.0002 ! ! a35 113.9599 -DE/DX = 0.0 ! ! a36 112.9663 -DE/DX = -0.0003 ! ! a37 108.3961 -DE/DX = 0.0003 ! ! a38 109.0487 -DE/DX = -0.0001 ! ! a39 109.158 -DE/DX = 0.0 ! ! a40 108.8149 -DE/DX = 0.0001 ! ! d1 0.1233 -DE/DX = 0.0017 ! ! d2 -0.3103 -DE/DX = 0.0008 ! ! d3 0.8596 -DE/DX = 0.0017 ! ! d4 181.081 -DE/DX = 0.0008 ! ! d6 291.5362 -DE/DX = 0.0004 ! ! d7 172.7469 -DE/DX = 0.0008 ! ! d8 50.0456 -DE/DX = -0.0007 ! ! d10 157.6812 -DE/DX = -0.0003 ! ! d11 41.5593 -DE/DX = -0.0003 ! ! d12 279.748 -DE/DX = -0.0003 ! ! d13 180.528 -DE/DX = 0.0 ! ! d14 180.1454 -DE/DX = 0.0001 ! ! d15 180.3075 -DE/DX = 0.0 ! ! d16 179.2778 -DE/DX = 0.0 ! ! d17 179.1635 -DE/DX = -0.0001 ! ! d18 510.6408 -DE/DX = -0.0008 ! ! d19 186.6127 -DE/DX = 0.0001 ! ! d20 67.8342 -DE/DX = 0.0 ! ! d21 305.0727 -DE/DX = -0.0001 ! ! d22 174.8287 -DE/DX = 0.0 ! ! d23 56.7233 -DE/DX = 0.0001 ! ! d24 293.7754 -DE/DX = 0.0001 ! ! d25 175.5444 -DE/DX = 0.0001 ! ! d26 56.3538 -DE/DX = 0.0 ! ! d27 293.8317 -DE/DX = 0.0002 ! ! d28 189.4754 -DE/DX = 0.0001 ! ! d29 69.7225 -DE/DX = 0.0 ! ! d30 307.3701 -DE/DX = 0.0 ! ! d31 174.189 -DE/DX = -0.0001 ! ! d32 56.2838 -DE/DX = -0.0001 ! ! d33 294.3373 -DE/DX = -0.0001 ! ! d34 62.1033 -DE/DX = 0.0002 ! ! d35 -60.8528 -DE/DX = -0.0003 ! ! d36 180.7548 -DE/DX = 0.0001 ! ! d37 -129.6609 -DE/DX = 0.0 ! ! d38 109.4794 -DE/DX = 0.0001 ! ! d39 -10.3546 -DE/DX = 0.0 ! ! d5 620.9223 -DE/DX = -0.0001 ! ! d9 390.0 -DE/DX = 0.0177 ! ------------------------------------------------------------------------ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.363713( 1) 3 3 N 2 1.343610( 2) 1 121.611( 42) 4 4 C 3 1.348545( 3) 2 119.476( 43) 1 0.123( 82) 0 5 5 C 4 1.359938( 4) 3 121.360( 44) 2 -0.310( 83) 0 6 6 C 1 1.402821( 5) 2 120.710( 45) 3 0.860( 84) 0 7 7 C 6 1.494888( 6) 1 123.554( 46) 2 181.081( 85) 0 8 8 Si 7 1.963873( 7) 6 106.443( 47) 1 620.922( 86) 0 9 9 C 8 1.884889( 8) 7 107.872( 48) 6 291.536( 87) 0 10 10 C 8 1.877991( 9) 7 111.242( 49) 6 172.747( 88) 0 11 11 C 8 1.881659( 10) 7 109.946( 50) 6 50.046( 89) 0 12 12 Si 7 1.935386( 11) 6 117.051( 51) 1 405.000( 90) 0 13 13 C 12 1.880160( 12) 7 107.892( 52) 6 157.681( 91) 0 14 14 C 12 1.888018( 13) 7 108.897( 53) 6 41.559( 92) 0 15 15 C 12 1.885478( 14) 7 112.930( 54) 6 279.748( 93) 0 16 16 C 3 1.494457( 15) 2 121.020( 55) 1 180.528( 94) 0 17 17 H 1 1.066126( 16) 2 118.434( 56) 3 180.145( 95) 0 18 18 H 2 1.068766( 17) 1 121.579( 57) 6 180.308( 96) 0 19 19 H 4 1.069481( 18) 3 116.600( 58) 2 179.278( 97) 0 20 20 H 5 1.068410( 19) 4 118.948( 59) 3 179.163( 98) 0 21 21 H 7 1.091092( 20) 6 108.097( 60) 1 510.641( 99) 0 22 22 H 9 1.088573( 21) 8 109.292( 61) 7 186.613(100) 0 23 23 H 9 1.086699( 22) 8 112.972( 62) 7 67.834(101) 0 24 24 H 9 1.088322( 23) 8 112.221( 63) 7 305.073(102) 0 25 25 H 10 1.088797( 24) 8 108.433( 64) 7 174.829(103) 0 26 26 H 10 1.086822( 25) 8 112.213( 65) 7 56.723(104) 0 27 27 H 10 1.085257( 26) 8 113.609( 66) 7 293.775(105) 0 28 28 H 11 1.088533( 27) 8 109.176( 67) 7 175.544(106) 0 29 29 H 11 1.086011( 28) 8 113.204( 68) 7 56.354(107) 0 30 30 H 11 1.087395( 29) 8 112.034( 69) 7 293.832(108) 0 31 31 H 13 1.088667( 30) 12 109.125( 70) 7 189.475(109) 0 32 32 H 13 1.084048( 31) 12 113.934( 71) 7 69.723(110) 0 33 33 H 13 1.088303( 32) 12 111.435( 72) 7 307.370(111) 0 34 34 H 14 1.088502( 33) 12 109.459( 73) 7 174.189(112) 0 35 35 H 14 1.088382( 34) 12 110.870( 74) 7 56.284(113) 0 36 36 H 14 1.085932( 35) 12 114.363( 75) 7 294.337(114) 0 37 37 H 15 1.087540( 36) 12 113.960( 76) 7 62.103(115) 0 38 38 H 15 1.086063( 37) 12 112.966( 77) 7 -60.853(116) 0 39 39 H 15 1.088735( 38) 12 108.396( 78) 7 180.755(117) 0 40 40 H 16 1.079061( 39) 3 109.049( 79) 2 -129.661(118) 0 41 41 H 16 1.079597( 40) 3 109.158( 80) 2 109.479(119) 0 42 42 H 16 1.077705( 41) 3 108.815( 81) 2 -10.355(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.363713 3 7 0 1.144259 0.000000 2.067958 4 6 0 2.324708 0.002526 1.415956 5 6 0 2.382779 -0.001207 0.057263 6 6 0 1.205963 -0.018095 -0.716404 7 6 0 1.280609 0.004291 -2.209260 8 14 0 1.559262 -1.854089 -2.779849 9 6 0 3.286353 -2.374367 -2.232789 10 6 0 1.454751 -2.015216 -4.647995 11 6 0 0.296690 -2.976284 -1.950857 12 14 0 0.137661 1.266726 -3.128850 13 6 0 0.880040 1.588061 -4.826088 14 6 0 0.155800 2.904577 -2.189847 15 6 0 -1.639391 0.659998 -3.299125 16 6 0 1.128888 -0.011803 3.562290 17 1 0 -0.937515 0.002379 -0.507626 18 1 0 -0.910463 0.008774 1.923392 19 1 0 3.206185 0.014465 2.021467 20 1 0 3.338775 0.014637 -0.419517 21 1 0 2.212568 0.494656 -2.494699 22 1 0 3.510621 -3.359339 -2.638407 23 1 0 3.384759 -2.448986 -1.153131 24 1 0 4.055632 -1.697581 -2.599687 25 1 0 1.705989 -3.039162 -4.919827 26 1 0 2.162945 -1.366414 -5.156619 27 1 0 0.466126 -1.812453 -5.047107 28 1 0 0.410960 -3.988281 -2.335184 29 1 0 -0.730269 -2.677360 -2.139062 30 1 0 0.441201 -3.027637 -0.874331 31 1 0 0.352278 2.416694 -5.295163 32 1 0 0.814780 0.742909 -5.501823 33 1 0 1.926470 1.878223 -4.754023 34 1 0 -0.400509 3.651657 -2.753079 35 1 0 1.172344 3.277911 -2.081051 36 1 0 -0.285832 2.857713 -1.198881 37 1 0 -2.144868 0.501473 -2.349333 38 1 0 -1.719825 -0.261704 -3.867922 39 1 0 -2.210615 1.415858 -3.835523 40 1 0 1.772421 0.773686 3.927317 41 1 0 1.469939 -0.974379 3.912521 42 1 0 0.120988 0.164034 3.900914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363713 0.000000 3 N 2.363425 1.343610 0.000000 4 C 2.721985 2.325296 1.348545 0.000000 5 C 2.383467 2.717434 2.361531 1.359938 0.000000 6 C 1.402821 2.404488 2.785105 2.408106 1.408454 7 C 2.553587 3.795538 4.279393 3.772577 2.520304 8 Si 3.687344 4.799797 5.206833 4.651635 3.487199 9 C 4.628507 5.419646 5.359348 4.459565 3.419455 10 C 5.270792 6.505230 7.018655 6.449775 5.201626 11 C 3.571013 4.464601 5.072230 4.931693 4.151553 12 Si 3.378350 4.669761 5.442853 5.199676 4.098722 13 C 5.156310 6.450585 7.079521 6.600310 5.350805 14 C 3.640916 4.592236 5.248097 5.111543 4.295640 15 C 3.742650 4.986508 6.081931 6.195025 5.280188 16 C 3.736902 2.471491 1.494457 2.457018 3.722575 17 H 1.066126 2.093048 3.311709 3.787118 3.368005 18 H 2.128017 1.068766 2.059820 3.274730 3.785231 19 H 3.790272 3.272991 2.062501 1.069481 2.129869 20 H 3.365060 3.785174 3.317175 2.097007 1.068410 21 H 3.371003 4.475208 4.712091 3.943093 2.605256 22 H 5.529088 6.294965 6.247776 5.398739 4.451484 23 H 4.334033 4.877359 4.625234 3.705918 2.908718 24 H 5.107671 5.919330 5.757150 4.691678 3.568683 25 H 6.029229 7.185387 7.640758 7.055269 5.870148 26 H 5.756400 7.004295 7.422892 6.715572 5.394134 27 H 5.382894 6.678388 7.373534 6.965605 5.745325 28 H 4.639866 5.455008 5.985965 5.801726 5.050607 29 H 3.503875 4.468891 5.327394 5.399336 4.655825 30 H 3.182090 3.790790 4.279947 4.239682 3.714413 31 H 5.831231 7.092612 7.789942 7.399851 6.214309 32 H 5.611224 6.953514 7.613281 7.119249 5.823724 33 H 5.462576 6.683240 7.118918 6.461073 5.185455 34 H 4.590691 5.517516 6.242059 6.174448 5.384062 35 H 4.055843 4.897498 5.287699 4.927996 4.097579 36 H 3.112160 3.849040 4.569893 4.669516 4.107652 37 H 3.220450 4.317249 5.530125 5.865445 5.152084 38 H 4.241121 5.513283 6.595918 6.659386 5.683862 39 H 4.647871 5.824391 6.936203 7.081291 6.185557 40 H 4.377658 3.211251 2.109596 2.684519 3.993785 41 H 4.291614 3.099444 2.111372 2.813860 4.079626 42 H 3.906235 2.545375 2.105639 3.325279 4.462808 6 7 8 9 10 6 C 0.000000 7 C 1.494888 0.000000 8 Si 2.784511 1.963873 0.000000 9 C 3.489909 3.111523 1.884889 0.000000 10 C 4.416762 3.171145 1.877991 3.052371 0.000000 11 C 3.331896 3.149396 1.881659 3.062658 3.088577 12 Si 2.934609 1.935386 3.447062 4.896401 3.848853 13 C 4.424417 3.084894 4.061629 5.311909 3.653165 14 C 3.437425 3.110825 4.996270 6.137545 5.651029 15 C 3.902089 3.184989 4.101422 5.882805 4.306963 16 C 4.279392 5.773566 6.618305 6.619615 8.457459 17 H 2.153718 2.795645 3.852709 5.144528 5.190017 18 H 3.383563 4.677566 5.629412 6.369181 7.271443 19 H 3.390854 4.648333 5.408927 4.879717 7.188104 20 H 2.153625 2.727514 3.497138 2.999674 5.054688 21 H 2.106775 1.091092 2.454531 3.074558 3.392702 22 H 4.491042 4.058464 2.468519 1.088573 3.173597 23 H 3.293496 3.400210 2.516457 1.086699 4.015864 24 H 3.806316 3.278651 2.507751 1.088322 3.325814 25 H 5.200542 4.097649 2.450598 3.187424 1.088797 26 H 4.738068 3.368127 2.500259 3.290410 1.086822 27 H 4.745742 3.466600 2.517367 4.023657 1.085257 28 H 4.360603 4.088127 2.463961 3.298952 3.214277 29 H 3.583942 3.352583 2.516016 4.029124 3.392269 30 H 3.109203 3.417488 2.501654 3.219791 4.036436 31 H 5.255664 4.025454 5.101294 6.398531 4.612602 32 H 4.861315 3.406394 3.835073 5.149045 2.957336 33 H 4.518575 3.225613 4.238202 5.127419 3.923344 34 H 4.493982 4.052798 5.844198 7.083545 6.256687 35 H 3.567499 3.277918 5.193789 6.036580 5.889494 36 H 3.275440 3.408316 5.301407 6.419045 6.218637 37 H 3.763572 3.464202 4.410736 6.146722 4.957300 38 H 4.307161 3.438679 3.804208 5.674400 3.709615 39 H 4.843359 4.101938 5.100879 6.866674 5.085989 40 H 4.744675 6.204146 7.206713 7.081605 9.023018 41 H 4.734037 6.202406 6.750532 6.559280 8.623572 42 H 4.746574 6.221291 7.125591 7.354273 8.922549 11 12 13 14 15 11 C 0.000000 12 Si 4.406370 0.000000 13 C 5.425910 1.880160 0.000000 14 C 5.887402 1.888018 3.034387 0.000000 15 C 4.334603 1.885478 3.088762 3.080803 0.000000 16 C 6.314704 6.883932 8.543206 6.522212 7.429246 17 H 3.532507 3.102481 4.946414 3.528167 2.952551 18 H 5.037617 5.310946 7.159296 5.142113 5.313201 19 H 5.760998 6.124521 7.401092 5.949182 7.225304 20 H 4.532647 4.376682 5.285727 4.649425 5.787121 21 H 4.001722 2.302928 2.899404 3.182915 3.938531 22 H 3.308899 5.746118 6.015204 7.119879 6.566144 23 H 3.232736 5.315415 6.005163 6.337319 6.285949 24 H 4.023146 4.941419 5.082980 6.046199 6.203279 25 H 3.287076 4.920155 4.701295 6.721898 5.244238 26 H 4.043699 3.891922 3.237904 5.574203 4.691949 27 H 3.312095 3.642656 3.432735 5.523641 3.688042 28 H 1.088533 5.321626 6.125376 6.899111 5.171036 29 H 1.086011 4.157980 5.292166 5.652055 3.648315 30 H 1.087395 4.859686 6.092096 6.083026 4.879256 31 H 6.345997 2.461991 1.088667 3.149543 3.322182 32 H 5.168188 2.522672 1.084048 4.009520 3.298743 33 H 5.837822 2.492981 1.088303 3.280804 4.039328 34 H 6.712618 2.473605 3.193054 1.088502 3.283751 35 H 6.316539 2.492652 3.236705 1.088382 4.030264 36 H 5.911034 2.536802 4.015956 1.085932 3.327627 37 H 4.267877 2.530454 4.057716 3.330678 1.087540 38 H 3.887211 2.516462 3.331518 4.044656 1.086063 39 H 5.397171 2.456832 3.250080 3.244141 1.088735 40 H 7.126920 7.259822 8.836382 6.676366 7.992175 41 H 6.305817 7.508556 9.125643 7.349296 8.021655 42 H 6.643469 7.115742 8.874940 6.679008 7.428692 16 17 18 19 20 16 C 0.000000 17 H 4.564475 0.000000 18 H 2.616365 2.431177 0.000000 19 H 2.586500 4.854555 4.117820 0.000000 20 H 4.554018 4.277215 4.852348 2.444583 0.000000 21 H 6.173975 3.756836 5.432212 4.649044 2.409385 22 H 7.438231 5.968860 7.190283 5.761046 4.041870 23 H 5.767495 5.010780 5.827050 4.022257 2.570942 24 H 7.026921 5.674336 6.930511 5.000772 2.863339 25 H 9.024647 5.975500 7.935073 7.730252 5.678421 26 H 8.883897 5.753224 7.839868 7.383773 5.072476 27 H 8.820618 5.086325 7.334829 7.798095 5.744994 28 H 7.148986 4.591701 5.988161 6.543368 5.316506 29 H 6.562551 3.144127 4.873532 6.328633 5.173084 30 H 5.408491 3.349078 4.344427 5.028436 4.225899 31 H 9.217114 5.514798 7.713632 8.212708 6.201690 32 H 9.100900 5.344242 7.658278 7.927757 5.721080 33 H 8.565593 5.454639 7.492055 7.142725 4.924987 34 H 7.459482 4.318294 5.949792 7.002406 5.714513 35 H 6.532335 4.201937 5.573231 5.622922 4.254771 36 H 5.736227 3.009229 4.272611 5.536143 4.672073 37 H 6.777035 2.258026 4.474671 6.926387 5.833655 38 H 7.961511 3.460251 5.853848 7.682886 6.128400 39 H 8.241246 3.833224 6.069216 8.099997 6.665451 40 H 1.079061 5.254273 3.434920 2.502870 4.682370 41 H 1.079597 5.127142 3.254157 2.751080 4.820503 42 H 1.077705 4.536715 2.235753 3.615678 5.389118 21 22 23 24 25 21 H 0.000000 22 H 4.069260 0.000000 23 H 3.440766 1.746605 0.000000 24 H 2.865975 1.749278 1.762727 0.000000 25 H 4.315755 2.926447 4.165883 3.564226 0.000000 26 H 3.248364 3.482725 4.323507 3.198412 1.750132 27 H 3.858446 4.178953 4.907815 4.345988 1.748793 28 H 4.834043 3.177328 3.551079 4.312876 3.042747 29 H 4.341481 4.324303 4.237649 4.906831 3.714689 30 H 4.262614 3.555746 3.012822 4.220190 4.238615 31 H 3.872662 7.099017 7.072992 6.156921 5.633806 32 H 3.325393 5.682882 5.975292 4.988136 3.928999 33 H 2.664705 5.866636 5.815305 4.686242 4.925117 34 H 4.106285 8.028957 7.355673 6.963839 7.341606 35 H 2.999946 7.059126 6.209120 5.773894 6.946138 36 H 3.674940 7.425431 6.452627 6.446803 7.251616 37 H 4.359865 6.853757 6.380665 6.583670 5.828605 38 H 4.233384 6.201985 6.181510 6.084904 4.533980 39 H 4.712851 7.547724 7.310298 7.105395 6.030150 40 H 6.443126 7.950595 6.228659 7.343159 9.634012 41 H 6.615287 7.264094 5.612649 7.043981 9.073556 42 H 6.737052 8.164954 6.559226 7.823352 9.517256 26 27 28 29 30 26 H 0.000000 27 H 1.757879 0.000000 28 H 4.231328 3.477326 0.000000 29 H 4.381201 3.261311 1.749109 0.000000 30 H 4.905308 4.346188 1.748669 1.759142 0.000000 31 H 4.196381 4.237945 7.056105 6.089521 7.013729 32 H 2.527045 2.618816 5.707436 5.039204 5.980824 33 H 3.278060 3.979899 6.524065 5.886393 6.428491 34 H 6.126119 5.989166 7.694268 6.367277 6.989358 35 H 5.657752 5.933635 7.310392 6.252084 6.461476 36 H 6.285177 6.097929 6.974550 5.631918 5.938961 37 H 5.470568 4.410162 5.166270 3.485726 4.617142 38 H 4.237573 2.928084 4.558169 3.131065 4.613242 39 H 5.349239 4.365188 6.190993 4.671599 5.961999 40 H 9.340794 9.430525 7.984286 7.414454 6.267219 41 H 9.104024 9.054553 7.017041 6.660534 5.309249 42 H 9.410141 9.170207 7.497648 6.729002 5.752588 31 32 33 34 35 31 H 0.000000 32 H 1.748763 0.000000 33 H 1.749533 1.756132 0.000000 34 H 2.924724 4.182503 3.544527 0.000000 35 H 3.427056 4.272676 3.110081 1.750763 0.000000 36 H 4.169078 4.919253 4.300316 1.749008 1.755297 37 H 4.310652 4.330820 4.924812 3.623459 4.334106 38 H 3.674840 3.178538 4.319715 4.277600 4.907792 39 H 3.114585 3.518867 4.262968 3.073591 4.241440 40 H 9.474725 9.477695 8.752679 7.591576 6.536951 41 H 9.875727 9.592089 9.135356 8.326403 7.354824 42 H 9.470786 9.446052 9.005894 7.530676 6.825356 36 37 38 39 40 36 H 0.000000 37 H 3.214253 0.000000 38 H 4.348664 1.751917 0.000000 39 H 3.568699 1.746192 1.748182 0.000000 40 H 5.904022 7.403755 8.604276 8.748637 0.000000 41 H 6.625261 7.379415 8.439063 8.904599 1.774104 42 H 5.781809 6.656842 7.995289 8.176545 1.760569 41 42 41 H 0.000000 42 H 1.765160 0.000000 Interatomic angles: C1-C2-N3=121.6106 C2-N3-C4=119.4759 N3-C4-C5=121.3602 C2-C1-C6=120.7097 C1-C6-C7=123.5543 C6-C7-Si8=106.4431 C7-Si8-C9=107.8716 C7-Si8-C10=111.2423 C9-Si8-C10=108.4225 C7-Si8-C11=109.9464 C9-Si8-C11=108.8039 C10-Si8-C11=110.4718 C6-C7-Si12=117.0507 Si8-C7-Si12=124.2632 C7-Si12-C13=107.8918 C7-Si12-C14=108.8974 C13-Si12-C14=107.2718 C7-Si12-C15=112.9297 C13-Si12-C15=110.2195 C14-Si12-C15=109.4584 C2-N3-C16=121.0202 C4-N3-C16=119.5026 C2-C1-H17=118.4337 C6-C1-H17=120.8527 C1-C2-H18=121.5786 N3-C2-H18=116.8086 N3-C4-H19=116.5999 C5-C4-H19=122.0386 C4-C5-H20=118.9477 C6-C7-H21=108.0974 Si8-C7-H21=103.1841 Si12-C7-H21= 94.989 Si8-C9-H22=109.2921 Si8-C9-H23=112.9721 H22-C9-H23=106.8228 Si8-C9-H24=112.2209 H22-C9-H24=106.944 H23-C9-H24=108.2781 Si8-C10-H25=108.4333 Si8-C10-H26=112.2134 H25-C10-H26=107.1104 Si8-C10-H27=113.6092 H25-C10-H27=107.1031 H26-C10-H27=108.0566 Si8-C11-H28=109.1757 Si8-C11-H29=113.2036 H28-C11-H29=107.0962 Si8-C11-H30=112.0338 H28-C11-H30=106.9588 H29-C11-H30=108.0735 Si12-C13-H31=109.1246 Si12-C13-H32=113.934 H31-C13-H32=107.1961 Si12-C13-H33=111.4352 H31-C13-H33=106.9611 H32-C13-H33=107.88 Si12-C14-H34=109.4594 Si12-C14-H35=110.8704 H34-C14-H35=107.0761 Si12-C14-H36=114.3626 H34-C14-H36=107.0952 H35-C14-H36=107.6635 Si12-C15-H37=113.9599 Si12-C15-H38=112.9663 H37-C15-H38=107.4132 Si12-C15-H39=108.3961 H37-C15-H39=106.7153 H38-C15-H39=106.996 N3-C16-H40=109.0487 N3-C16-H41=109.158 H40-C16-H41=110.5418 N3-C16-H42=108.8149 H40-C16-H42=109.4323 H41-C16-H42=109.8151 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.406007 -0.678421 0.865509 2 6 0 -2.763760 -0.733525 0.980338 3 7 0 -3.571722 -0.230975 0.031692 4 6 0 -3.032752 0.340935 -1.064211 5 6 0 -1.685404 0.426088 -1.228031 6 6 0 -0.805226 -0.073821 -0.248685 7 6 0 0.674059 0.001332 -0.450570 8 14 0 1.222619 1.798145 0.121567 9 6 0 0.518569 3.037900 -1.111368 10 6 0 3.092913 1.967710 0.131378 11 6 0 0.518995 2.171747 1.826259 12 14 0 1.691907 -1.609013 -0.109258 13 6 0 3.311320 -1.480266 -1.055792 14 6 0 0.749613 -3.087841 -0.809087 15 6 0 2.029406 -1.889911 1.724377 16 6 0 -5.058046 -0.288045 0.176556 17 1 0 -0.813109 -1.095079 1.647488 18 1 0 -3.236047 -1.186414 1.825380 19 1 0 -3.717928 0.714963 -1.795255 20 1 0 -1.299988 0.874974 -2.117669 21 1 0 0.869562 0.011437 -1.523957 22 1 0 0.904912 4.029947 -0.884271 23 1 0 -0.565295 3.105970 -1.072382 24 1 0 0.809708 2.810842 -2.135148 25 1 0 3.343675 3.001354 0.364137 26 1 0 3.530959 1.742795 -0.837493 27 1 0 3.581845 1.345633 0.874176 28 1 0 0.894502 3.135802 2.164632 29 1 0 0.801185 1.438268 2.575792 30 1 0 -0.566133 2.240751 1.813530 31 1 0 3.824717 -2.439468 -1.016379 32 1 0 3.993135 -0.735387 -0.661530 33 1 0 3.140894 -1.254330 -2.106655 34 1 0 1.359703 -3.984320 -0.714469 35 1 0 0.545117 -2.950854 -1.869272 36 1 0 -0.195641 -3.291358 -0.314793 37 1 0 1.131494 -2.022585 2.323454 38 1 0 2.606433 -1.088657 2.176666 39 1 0 2.614141 -2.802166 1.830302 40 1 0 -5.484275 -0.699221 -0.725461 41 1 0 -5.435225 0.707837 0.353996 42 1 0 -5.301733 -0.925050 1.010996 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5385255 0.3087815 0.2395955 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1420.3516185590 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.67397866 A.U. after 16 cycles Convg = 0.6004D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000030856 -0.006264520 -0.002033092 2 6 0.000064470 0.000221727 0.000711190 3 7 0.000458267 -0.000135875 -0.000451717 4 6 -0.000215367 -0.000110025 0.000740713 5 6 -0.000472204 -0.000044889 -0.000485643 6 6 0.003022639 0.014552290 0.002425148 7 6 0.001703162 0.000810238 -0.003324602 8 14 -0.005617631 0.003683192 -0.004517474 9 6 -0.000140460 0.000694549 0.000738376 10 6 0.000977346 -0.000080693 0.000238011 11 6 0.000789992 0.000073599 0.000581639 12 14 -0.010025505 -0.006420419 0.000492974 13 6 0.001044659 -0.000191935 0.000989208 14 6 0.002314021 -0.001525760 0.001005314 15 6 -0.000415188 0.001795704 -0.000688975 16 6 -0.000214083 -0.000068867 0.000144627 17 1 -0.000543416 0.000096057 -0.001200003 18 1 0.000003868 0.000031921 0.000059403 19 1 -0.000017567 0.000059143 0.000008249 20 1 -0.000060359 0.000016890 -0.000033066 21 1 0.009838196 -0.006153755 0.005712588 22 1 -0.000276845 0.000092704 -0.000137508 23 1 0.000071096 -0.000045688 0.000021051 24 1 -0.000024595 -0.000031873 -0.000014416 25 1 -0.000087438 0.000004708 -0.000440996 26 1 0.000031788 -0.000026807 -0.000085731 27 1 -0.001062293 0.000753364 0.000479886 28 1 -0.000086018 0.000017191 0.000057440 29 1 -0.000663489 0.000957540 -0.000600452 30 1 -0.000400450 -0.000039085 0.000114996 31 1 0.000029454 -0.000048775 0.000286869 32 1 -0.000344226 -0.000915879 0.000185950 33 1 0.000332092 0.000253084 -0.000694467 34 1 0.000087302 -0.000515681 -0.000313026 35 1 0.000085460 0.000669023 0.000183294 36 1 -0.000490523 -0.001192680 0.000472700 37 1 0.000389050 0.000589517 0.000223010 38 1 0.001203911 -0.001081846 -0.000695482 39 1 -0.001216773 -0.000518848 -0.000091280 40 1 0.000000029 -0.000006552 -0.000071532 41 1 0.000019752 0.000052665 -0.000060226 42 1 -0.000061268 -0.000004654 0.000067049 ------------------------------------------------------------------- Cartesian Forces: Max 0.014552290 RMS 0.002348987 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000629( 1) 3 N 2 -0.000553( 2) 1 -0.000999( 42) 4 C 3 -0.000782( 3) 2 -0.001934( 43) 1 -0.000210( 82) 0 5 C 4 0.000496( 4) 3 -0.001539( 44) 2 -0.000057( 83) 0 6 C 1 -0.000491( 5) 2 0.001770( 45) 3 -0.000653( 84) 0 7 C 6 -0.000402( 6) 1 -0.008726( 46) 2 -0.000559( 85) 0 8 Si 7 -0.005612( 7) 6 0.019423( 47) 1 0.025490( 86) 0 9 C 8 -0.000359( 8) 7 -0.002247( 48) 6 0.001253( 87) 0 10 C 8 -0.000238( 9) 7 -0.004185( 49) 6 -0.001494( 88) 0 11 C 8 -0.000293( 10) 7 -0.004668( 50) 6 0.002958( 89) 0 12 Si 7 -0.002446( 11) 6 -0.004577( 51) 1 -0.032229( 90) 0 13 C 12 -0.000428( 12) 7 -0.004622( 52) 6 0.001744( 91) 0 14 C 12 -0.001535( 13) 7 -0.010410( 53) 6 -0.002667( 92) 0 15 C 12 -0.000103( 14) 7 0.000257( 54) 6 -0.002969( 93) 0 16 C 3 0.000083( 15) 2 -0.000492( 55) 1 0.000108( 94) 0 17 H 1 0.001049( 16) 2 0.001604( 56) 3 0.000168( 95) 0 18 H 2 0.000028( 17) 1 0.000106( 57) 6 -0.000055( 96) 0 19 H 4 -0.000009( 18) 3 -0.000034( 58) 2 -0.000107( 97) 0 20 H 5 -0.000039( 19) 4 0.000114( 59) 3 -0.000032( 98) 0 21 H 7 0.004143( 20) 6 -0.014301( 60) 1 0.019796( 99) 0 22 H 9 -0.000090( 21) 8 -0.000631( 61) 7 0.000087( 100) 0 23 H 9 0.000030( 22) 8 0.000161( 62) 7 0.000044( 101) 0 24 H 9 -0.000032( 23) 8 -0.000013( 63) 7 -0.000052( 102) 0 25 H 10 0.000085( 24) 8 0.000902( 64) 7 0.000097( 103) 0 26 H 10 0.000045( 25) 8 0.000153( 65) 7 0.000075( 104) 0 27 H 10 0.000932( 26) 8 -0.001916( 66) 7 0.000808( 105) 0 28 H 11 -0.000045( 27) 8 0.000191( 67) 7 -0.000035( 106) 0 29 H 11 0.000995( 28) 8 -0.001747( 68) 7 -0.000100( 107) 0 30 H 11 0.000062( 29) 8 0.000708( 69) 7 0.000437( 108) 0 31 H 13 -0.000175( 30) 12 -0.000432( 70) 7 0.000202( 109) 0 32 H 13 0.000619( 31) 12 -0.001594( 71) 7 -0.000106( 110) 0 33 H 13 0.000341( 32) 12 0.001495( 72) 7 -0.000209( 111) 0 34 H 14 -0.000237( 33) 12 -0.001142( 73) 7 -0.000167( 112) 0 35 H 14 0.000328( 34) 12 0.001223( 74) 7 0.000319( 113) 0 36 H 14 0.000682( 35) 12 -0.002446( 75) 7 0.000040( 114) 0 37 H 15 -0.000072( 36) 12 -0.001231( 76) 7 0.000807( 115) 0 38 H 15 0.001193( 37) 12 -0.002651( 77) 7 0.000200( 116) 0 39 H 15 0.000323( 38) 12 0.002645( 78) 7 0.000046( 117) 0 40 H 16 -0.000029( 39) 3 -0.000134( 79) 2 -0.000008( 118) 0 41 H 16 -0.000060( 40) 3 -0.000089( 80) 2 0.000069( 119) 0 42 H 16 0.000078( 41) 3 0.000092( 81) 2 0.000028( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.032229171 RMS 0.005069177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 130 on scan point 23 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00064 0.00264 0.00307 0.00453 0.00708 Eigenvalues --- 0.00736 0.01787 0.03623 0.03854 0.04210 Eigenvalues --- 0.05773 0.06579 0.07856 0.07975 0.08134 Eigenvalues --- 0.08186 0.08314 0.08396 0.08678 0.08891 Eigenvalues --- 0.09209 0.09267 0.09479 0.09922 0.10096 Eigenvalues --- 0.10769 0.11765 0.13041 0.13666 0.16344 Eigenvalues --- 0.17398 0.17805 0.18323 0.18531 0.18758 Eigenvalues --- 0.18964 0.19578 0.19918 0.20059 0.20263 Eigenvalues --- 0.20682 0.21815 0.22040 0.22965 0.23284 Eigenvalues --- 0.23886 0.24526 0.27136 0.28437 0.29508 Eigenvalues --- 0.30001 0.30203 0.30387 0.30751 0.31221 Eigenvalues --- 0.31710 0.31769 0.32041 0.32514 0.32727 Eigenvalues --- 0.33169 0.33334 0.33414 0.33733 0.33933 Eigenvalues --- 0.34136 0.34221 0.34749 0.35121 0.35188 Eigenvalues --- 0.35686 0.36401 0.36583 0.37473 0.37622 Eigenvalues --- 0.38191 0.38397 0.38414 0.38431 0.38467 Eigenvalues --- 0.38501 0.38530 0.38567 0.38627 0.38640 Eigenvalues --- 0.38699 0.38870 0.39138 0.39290 0.39427 Eigenvalues --- 0.39572 0.39950 0.40217 0.40626 0.40825 Eigenvalues --- 0.41177 0.41256 0.41309 0.41383 0.41609 Eigenvalues --- 0.43448 0.44818 0.46928 0.47279 0.49139 Eigenvalues --- 0.51226 0.51790 0.54077 0.56289 0.58163 Eigenvalues --- 0.61628 0.68707 0.74382 0.79283 0.83950 Eigenvalues --- 1.16079 2.15776 3.50439 24.157781000.00000 RFO step: Lambda=-9.75822063D-03. Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57704 0.00063 0.00000 -0.00100 -0.00100 2.57605 r2 2.53906 -0.00055 0.00000 0.00209 0.00209 2.54115 r3 2.54838 -0.00078 0.00000 0.00009 0.00009 2.54847 r4 2.56991 0.00050 0.00000 0.00064 0.00064 2.57055 r5 2.65095 -0.00049 0.00000 0.00058 0.00058 2.65153 r6 2.82493 -0.00040 0.00000 -0.00881 -0.00881 2.81612 r7 3.71118 -0.00561 0.00000 -0.01153 -0.01153 3.69965 r8 3.56192 -0.00036 0.00000 -0.00309 -0.00309 3.55883 r9 3.54889 -0.00024 0.00000 -0.00175 -0.00175 3.54714 r10 3.55582 -0.00029 0.00000 -0.00008 -0.00008 3.55574 r11 3.65735 -0.00245 0.00000 -0.00306 -0.00306 3.65429 r12 3.55299 -0.00043 0.00000 -0.00144 -0.00144 3.55155 r13 3.56784 -0.00154 0.00000 -0.00307 -0.00307 3.56477 r14 3.56304 -0.00010 0.00000 -0.00145 -0.00145 3.56159 r15 2.82411 0.00008 0.00000 -0.00003 -0.00003 2.82409 r16 2.01469 0.00105 0.00000 0.00192 0.00192 2.01660 r17 2.01967 0.00003 0.00000 0.00003 0.00003 2.01971 r18 2.02103 -0.00001 0.00000 -0.00005 -0.00005 2.02097 r19 2.01900 -0.00004 0.00000 0.00205 0.00205 2.02105 r20 2.06187 0.00414 0.00000 0.00259 0.00259 2.06445 r21 2.05710 -0.00009 0.00000 -0.00022 -0.00022 2.05688 r22 2.05356 0.00003 0.00000 0.00057 0.00057 2.05413 r23 2.05663 -0.00003 0.00000 0.00004 0.00004 2.05667 r24 2.05753 0.00009 0.00000 0.00003 0.00003 2.05755 r25 2.05380 0.00004 0.00000 0.00023 0.00023 2.05403 r26 2.05084 0.00093 0.00000 0.00002 0.00002 2.05086 r27 2.05703 -0.00005 0.00000 -0.00011 -0.00011 2.05692 r28 2.05226 0.00100 0.00000 0.00079 0.00079 2.05306 r29 2.05488 0.00006 0.00000 0.00002 0.00002 2.05490 r30 2.05728 -0.00018 0.00000 0.00020 0.00020 2.05748 r31 2.04855 0.00062 0.00000 0.00051 0.00051 2.04906 r32 2.05660 0.00034 0.00000 -0.00006 -0.00006 2.05654 r33 2.05697 -0.00024 0.00000 -0.00027 -0.00027 2.05670 r34 2.05674 0.00033 0.00000 -0.00035 -0.00035 2.05640 r35 2.05211 0.00068 0.00000 0.00185 0.00185 2.05396 r36 2.05515 -0.00007 0.00000 0.00038 0.00038 2.05553 r37 2.05236 0.00119 0.00000 0.00006 0.00006 2.05243 r38 2.05741 0.00032 0.00000 0.00002 0.00002 2.05743 r39 2.03913 -0.00003 0.00000 -0.00003 -0.00003 2.03910 r40 2.04014 -0.00006 0.00000 -0.00016 -0.00016 2.03998 r41 2.03657 0.00008 0.00000 0.00024 0.00024 2.03680 a1 2.12251 -0.00100 0.00000 -0.00055 -0.00055 2.12196 a2 2.08525 -0.00193 0.00000 0.00142 0.00142 2.08667 a3 2.11813 -0.00154 0.00000 -0.00019 -0.00019 2.11794 a4 2.10678 0.00177 0.00000 -0.00254 -0.00254 2.10424 a5 2.15643 -0.00873 0.00000 -0.00812 -0.00812 2.14831 a6 1.85778 0.01942 0.00000 -0.00085 -0.00085 1.85693 a7 1.88271 -0.00225 0.00000 -0.01687 -0.01687 1.86584 a8 1.94154 -0.00419 0.00000 0.00267 0.00267 1.94421 a9 1.91893 -0.00467 0.00000 -0.00288 -0.00288 1.91605 a10 2.04292 -0.00458 0.00000 -0.01908 -0.01908 2.02384 a11 1.88307 -0.00462 0.00000 -0.00360 -0.00360 1.87947 a12 1.90062 -0.01041 0.00000 -0.02157 -0.02157 1.87905 a13 1.97100 0.00026 0.00000 0.01069 0.01069 1.98168 a14 2.11220 -0.00049 0.00000 -0.00204 -0.00204 2.11016 a15 2.06706 0.00160 0.00000 0.00533 0.00533 2.07239 a16 2.12195 0.00011 0.00000 0.00121 0.00121 2.12315 a17 2.03505 -0.00003 0.00000 -0.00004 -0.00004 2.03501 a18 2.07603 0.00011 0.00000 0.00379 0.00379 2.07982 a19 1.88666 -0.01430 0.00000 -0.00765 -0.00765 1.87901 a20 1.90751 -0.00063 0.00000 0.00734 0.00734 1.91485 a21 1.97173 0.00016 0.00000 -0.00914 -0.00914 1.96260 a22 1.95862 -0.00001 0.00000 -0.00087 -0.00087 1.95776 a23 1.89252 0.00090 0.00000 0.00315 0.00315 1.89566 a24 1.95849 0.00015 0.00000 -0.00038 -0.00038 1.95811 a25 1.98285 -0.00192 0.00000 -0.00301 -0.00301 1.97984 a26 1.90548 0.00019 0.00000 0.00435 0.00435 1.90982 a27 1.97577 -0.00175 0.00000 -0.00168 -0.00168 1.97409 a28 1.95536 0.00071 0.00000 -0.00244 -0.00244 1.95291 a29 1.90458 -0.00043 0.00000 0.00201 0.00201 1.90659 a30 1.98852 -0.00159 0.00000 -0.00162 -0.00162 1.98690 a31 1.94491 0.00150 0.00000 -0.00002 -0.00002 1.94489 a32 1.91043 -0.00114 0.00000 0.00678 0.00678 1.91721 a33 1.93505 0.00122 0.00000 0.00283 0.00283 1.93788 a34 1.99600 -0.00245 0.00000 -0.01337 -0.01337 1.98263 a35 1.98897 -0.00123 0.00000 -0.00306 -0.00306 1.98592 a36 1.97163 -0.00265 0.00000 -0.00544 -0.00544 1.96620 a37 1.89187 0.00265 0.00000 0.00521 0.00521 1.89708 a38 1.90326 -0.00013 0.00000 -0.00035 -0.00035 1.90291 a39 1.90517 -0.00009 0.00000 0.00001 0.00001 1.90517 a40 1.89918 0.00009 0.00000 0.00076 0.00076 1.89994 d1 0.00215 -0.00021 0.00000 -0.00263 -0.00263 -0.00047 d2 -0.00542 -0.00006 0.00000 0.00496 0.00496 -0.00046 d3 0.01500 -0.00065 0.00000 -0.00758 -0.00758 0.00743 d4 3.16046 -0.00056 0.00000 -0.01353 -0.01353 3.14693 d6 5.08827 0.00125 0.00000 0.04902 0.04902 5.13728 d7 3.01500 -0.00149 0.00000 0.04278 0.04278 3.05778 d8 0.87346 0.00296 0.00000 0.03737 0.03737 0.91083 d10 2.75206 0.00174 0.00000 -0.02310 -0.02310 2.72895 d11 0.72535 -0.00267 0.00000 -0.02364 -0.02364 0.70171 d12 4.88252 -0.00297 0.00000 -0.01733 -0.01733 4.86520 d13 3.15081 0.00011 0.00000 0.00002 0.00002 3.15083 d14 3.14413 0.00017 0.00000 -0.00291 -0.00291 3.14122 d15 3.14696 -0.00005 0.00000 -0.00613 -0.00613 3.14083 d16 3.12899 -0.00011 0.00000 0.00736 0.00736 3.13635 d17 3.12699 -0.00003 0.00000 0.01036 0.01036 3.13735 d18 8.91236 0.01980 0.00000 0.20326 0.20326 9.11562 d19 3.25701 0.00009 0.00000 -0.01951 -0.01951 3.23749 d20 1.18393 0.00004 0.00000 -0.02345 -0.02345 1.16048 d21 5.32452 -0.00005 0.00000 -0.01491 -0.01491 5.30961 d22 3.05134 0.00010 0.00000 0.00444 0.00444 3.05577 d23 0.99001 0.00007 0.00000 0.00292 0.00292 0.99292 d24 5.12735 0.00081 0.00000 0.00608 0.00608 5.13343 d25 3.06383 -0.00004 0.00000 0.01586 0.01586 3.07969 d26 0.98356 -0.00010 0.00000 0.01471 0.01471 0.99827 d27 5.12833 0.00044 0.00000 0.01784 0.01784 5.14617 d28 3.30697 0.00020 0.00000 -0.00825 -0.00825 3.29872 d29 1.21689 -0.00011 0.00000 -0.00885 -0.00885 1.20804 d30 5.36462 -0.00021 0.00000 -0.00757 -0.00757 5.35705 d31 3.04017 -0.00017 0.00000 -0.01103 -0.01103 3.02914 d32 0.98234 0.00032 0.00000 -0.01885 -0.01885 0.96349 d33 5.13716 0.00004 0.00000 -0.01366 -0.01366 5.12350 d34 1.08391 0.00081 0.00000 0.00755 0.00755 1.09146 d35 -1.06208 0.00020 0.00000 0.00756 0.00756 -1.05452 d36 3.15477 0.00005 0.00000 0.00729 0.00729 3.16206 d37 -2.26301 -0.00001 0.00000 0.00996 0.00996 -2.25305 d38 1.91078 0.00007 0.00000 0.01039 0.01039 1.92117 d39 -0.18072 0.00003 0.00000 0.01001 0.01001 -0.17071 d5 10.83714 0.02549 0.00000 0.18928 0.18928 11.02642 d9 7.06858 -0.03223 0.00000 0.00000 0.00000 7.06858 Item Value Threshold Converged? Maximum Force 0.025490 0.002500 NO RMS Force 0.004145 0.001667 NO Maximum Displacement 0.203259 0.010000 NO RMS Displacement 0.027415 0.006667 NO Predicted change in Energy=-5.319168D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.363185( 1) 3 3 N 2 1.344717( 2) 1 121.579( 42) 4 4 C 3 1.348594( 3) 2 119.558( 43) 1 -0.027( 82) 0 5 5 C 4 1.360278( 4) 3 121.349( 44) 2 -0.026( 83) 0 6 6 C 1 1.403127( 5) 2 120.564( 45) 3 0.426( 84) 0 7 7 C 6 1.490225( 6) 1 123.089( 46) 2 180.306( 85) 0 8 8 Si 7 1.957772( 7) 6 106.394( 47) 1 631.767( 86) 0 9 9 C 8 1.883253( 8) 7 106.905( 48) 6 294.345( 87) 0 10 10 C 8 1.877068( 9) 7 111.395( 49) 6 175.198( 88) 0 11 11 C 8 1.881615( 10) 7 109.782( 50) 6 52.187( 89) 0 12 12 Si 7 1.933767( 11) 6 115.957( 51) 1 405.000( 90) 0 13 13 C 12 1.879399( 12) 7 107.685( 52) 6 156.358( 91) 0 14 14 C 12 1.886395( 13) 7 107.662( 53) 6 40.205( 92) 0 15 15 C 12 1.884711( 14) 7 113.542( 54) 6 278.755( 93) 0 16 16 C 3 1.494443( 15) 2 120.903( 55) 1 180.529( 94) 0 17 17 H 1 1.067140( 16) 2 118.739( 56) 3 179.979( 95) 0 18 18 H 2 1.068783( 17) 1 121.648( 57) 6 179.957( 96) 0 19 19 H 4 1.069453( 18) 3 116.597( 58) 2 179.700( 97) 0 20 20 H 5 1.069493( 19) 4 119.165( 59) 3 179.757( 98) 0 21 21 H 7 1.092461( 20) 6 107.659( 60) 1 522.287( 99) 0 22 22 H 9 1.088456( 21) 8 109.713( 61) 7 185.495(100) 0 23 23 H 9 1.087001( 22) 8 112.449( 62) 7 66.491(101) 0 24 24 H 9 1.088342( 23) 8 112.171( 63) 7 304.219(102) 0 25 25 H 10 1.088811( 24) 8 108.614( 64) 7 175.083(103) 0 26 26 H 10 1.086945( 25) 8 112.192( 65) 7 56.890(104) 0 27 27 H 10 1.085267( 26) 8 113.436( 66) 7 294.124(105) 0 28 28 H 11 1.088474( 27) 8 109.425( 67) 7 176.453(106) 0 29 29 H 11 1.086430( 28) 8 113.107( 68) 7 57.197(107) 0 30 30 H 11 1.087405( 29) 8 111.894( 69) 7 294.854(108) 0 31 31 H 13 1.088773( 30) 12 109.240( 70) 7 189.003(109) 0 32 32 H 13 1.084315( 31) 12 113.841( 71) 7 69.216(110) 0 33 33 H 13 1.088272( 32) 12 111.434( 72) 7 306.936(111) 0 34 34 H 14 1.088359( 33) 12 109.848( 73) 7 173.557(112) 0 35 35 H 14 1.088199( 34) 12 111.032( 74) 7 55.204(113) 0 36 36 H 14 1.086911( 35) 12 113.596( 75) 7 293.555(114) 0 37 37 H 15 1.087739( 36) 12 113.785( 76) 7 62.536(115) 0 38 38 H 15 1.086098( 37) 12 112.655( 77) 7 -60.419(116) 0 39 39 H 15 1.088747( 38) 12 108.695( 78) 7 181.173(117) 0 40 40 H 16 1.079043( 39) 3 109.028( 79) 2 -129.090(118) 0 41 41 H 16 1.079512( 40) 3 109.158( 80) 2 110.075(119) 0 42 42 H 16 1.077830( 41) 3 108.859( 81) 2 -9.781(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.363185 3 7 0 1.145587 0.000000 2.067382 4 6 0 2.326651 -0.000555 1.416388 5 6 0 2.385651 -0.001647 0.057391 6 6 0 1.208145 -0.008973 -0.713493 7 6 0 1.273850 -0.002792 -2.202257 8 14 0 1.221307 -1.877064 -2.765473 9 6 0 2.805290 -2.681332 -2.140339 10 6 0 1.150676 -2.028527 -4.635086 11 6 0 -0.250489 -2.739565 -1.971505 12 14 0 0.095461 1.242787 -3.096342 13 6 0 0.826955 1.606246 -4.788959 14 6 0 0.100082 2.847505 -2.104705 15 6 0 -1.672733 0.613955 -3.270115 16 6 0 1.127982 -0.011843 3.561675 17 1 0 -0.935687 -0.000349 -0.513107 18 1 0 -0.909814 0.007448 1.923970 19 1 0 3.207595 0.004485 2.022724 20 1 0 3.341272 0.001900 -0.422807 21 1 0 2.282289 0.305037 -2.488198 22 1 0 2.869942 -3.702400 -2.511789 23 1 0 2.843812 -2.734025 -1.055300 24 1 0 3.695334 -2.160183 -2.487775 25 1 0 1.211495 -3.082639 -4.900903 26 1 0 1.985303 -1.528175 -5.119333 27 1 0 0.232129 -1.642250 -5.065045 28 1 0 -0.310790 -3.763000 -2.337184 29 1 0 -1.199133 -2.262520 -2.201358 30 1 0 -0.153527 -2.793844 -0.889793 31 1 0 0.274048 2.422481 -5.250997 32 1 0 0.788759 0.765499 -5.472644 33 1 0 1.863663 1.928498 -4.713302 34 1 0 -0.462115 3.612440 -2.636996 35 1 0 1.112844 3.224330 -1.976281 36 1 0 -0.345316 2.750503 -1.118000 37 1 0 -2.172631 0.442082 -2.319465 38 1 0 -1.735433 -0.304188 -3.846909 39 1 0 -2.259120 1.363155 -3.799473 40 1 0 1.763160 0.780126 3.927279 41 1 0 1.478427 -0.970720 3.912517 42 1 0 0.117975 0.153898 3.899515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363185 0.000000 3 N 2.363565 1.344717 0.000000 4 C 2.723869 2.327259 1.348594 0.000000 5 C 2.386342 2.719638 2.361742 1.360278 0.000000 6 C 1.403127 2.402558 2.781594 2.405727 1.407423 7 C 2.544137 3.786168 4.271566 3.768685 2.518355 8 Si 3.558483 4.696890 5.185132 4.714980 3.583497 9 C 4.431731 5.228180 5.258239 4.479505 3.490964 10 C 5.188738 6.435700 7.002716 6.489679 5.258588 11 C 3.384493 4.322975 5.076106 5.061783 4.308347 12 Si 3.337808 4.630443 5.413994 5.185445 4.091408 13 C 5.118399 6.411923 7.049182 6.583102 5.338723 14 C 3.542327 4.488269 5.158263 5.046499 4.244544 15 C 3.724061 4.964116 6.067021 6.191608 5.284103 16 C 3.736042 2.471001 1.494443 2.457477 3.723150 17 H 1.067140 2.096659 3.315211 3.790224 3.369979 18 H 2.128257 1.068783 2.060412 3.276036 3.787386 19 H 3.792110 3.274702 2.062496 1.069453 2.130296 20 H 3.367918 3.788650 3.319952 2.100500 1.069493 21 H 3.390135 4.487208 4.705152 3.916778 2.566079 22 H 5.315395 6.079454 6.135958 5.424887 4.531093 23 H 4.083604 4.627227 4.484418 3.721365 2.985613 24 H 4.950850 5.757758 5.649519 4.666881 3.585027 25 H 5.915170 7.085843 7.619974 7.116950 5.954481 26 H 5.699502 6.949805 7.395223 6.720550 5.411935 27 H 5.329686 6.638750 7.375833 7.006508 5.793841 28 H 4.440629 5.286727 5.973392 5.933076 5.210812 29 H 3.376817 4.388950 5.370182 5.534955 4.802518 30 H 2.936131 3.592358 4.270614 4.390013 3.891137 31 H 5.789343 7.049179 7.758007 7.385006 6.205985 32 H 5.581932 6.923633 7.587181 7.100051 5.806881 33 H 5.422874 6.641991 7.086073 6.442725 5.172760 34 H 4.496334 5.409687 6.145373 6.104168 5.332083 35 H 3.942133 4.773547 5.171904 4.835640 4.020296 36 H 2.989052 3.720321 4.464831 4.596830 4.051426 37 H 3.208688 4.298566 5.518191 5.864816 5.159872 38 H 4.231189 5.499939 6.585715 6.655450 5.684929 39 H 4.625776 5.797831 6.918830 7.077726 6.189667 40 H 4.375026 3.208101 2.109315 2.689156 3.996836 41 H 4.293697 3.102763 2.111303 2.809157 4.077273 42 H 3.904334 2.543733 2.106272 3.326864 4.464131 6 7 8 9 10 6 C 0.000000 7 C 1.490225 0.000000 8 Si 2.774989 1.957772 0.000000 9 C 3.424655 3.086052 1.883253 0.000000 10 C 4.411439 3.168191 1.877068 3.063929 0.000000 11 C 3.341607 3.141143 1.881615 3.060993 3.092492 12 Si 2.912548 1.933767 3.333238 4.863725 3.765994 13 C 4.400416 3.078920 4.047649 5.414085 3.652403 14 C 3.364928 3.084062 4.900542 6.155279 5.593055 15 C 3.901770 3.194221 3.851663 5.673446 4.100914 16 C 4.275921 5.765784 6.597012 6.515558 8.441234 17 H 2.153193 2.781238 3.639758 4.881645 5.045506 18 H 3.382637 4.668430 5.484883 6.127817 7.170219 19 H 3.388933 4.646491 5.514744 4.970569 7.258821 20 H 2.152870 2.727764 3.675982 3.230624 5.163782 21 H 2.098086 1.092461 2.442157 3.051711 3.366779 22 H 4.431348 4.041092 2.472692 1.088456 3.204078 23 H 3.196584 3.352600 2.508306 1.087001 4.022351 24 H 3.736562 3.255679 2.505611 1.088342 3.332201 25 H 5.194404 4.095368 2.452258 3.212778 1.088811 26 H 4.724762 3.367832 2.499214 3.297963 1.086945 27 H 4.749337 3.459561 2.514287 4.031718 1.085267 28 H 4.363056 4.082702 2.467287 3.304347 3.228720 29 H 3.617624 3.349929 2.515022 4.026727 3.391076 30 H 3.104953 3.398520 2.499766 3.214206 4.039045 31 H 5.231964 4.021986 5.055811 6.490939 4.578133 32 H 4.839960 3.394263 3.807757 5.201087 2.939230 33 H 4.492435 3.222284 4.323074 5.362587 4.021507 34 H 4.427670 4.033915 5.743263 7.108738 6.197900 35 H 3.472457 3.239028 5.163217 6.145578 5.887545 36 H 3.192424 3.373121 5.155856 6.362100 6.119397 37 H 3.769913 3.477051 4.134753 5.879413 4.744511 38 H 4.309303 3.442601 3.519340 5.401977 3.453143 39 H 4.840241 4.110814 4.866369 6.690205 4.881442 40 H 4.739988 6.198677 7.221302 7.062840 9.032041 41 H 4.732650 6.194287 6.744118 6.428361 8.619043 42 H 4.742873 6.212264 7.054376 7.193054 8.869548 11 12 13 14 15 11 C 0.000000 12 Si 4.152597 0.000000 13 C 5.290086 1.879399 0.000000 14 C 5.599642 1.886395 3.045372 0.000000 15 C 3.867204 1.884711 3.088684 3.080552 0.000000 16 C 6.321133 6.853422 8.511282 6.429643 7.410060 17 H 3.178006 3.046597 4.896015 3.422904 2.919195 18 H 4.812018 5.266894 7.115894 5.031504 5.284734 19 H 5.953320 6.117483 7.391354 5.897039 7.225178 20 H 4.776488 4.384390 5.287627 4.629423 5.798450 21 H 3.993937 2.455897 3.017390 3.372423 4.043392 22 H 3.309992 5.700379 6.127073 7.123139 6.312042 23 H 3.227098 5.247315 6.070080 6.307359 6.042645 24 H 4.021410 4.990956 5.263937 6.176530 6.092950 25 H 3.291879 4.817809 4.705959 6.649855 4.964176 26 H 4.046610 3.916915 3.357903 5.638139 4.624884 27 H 3.317681 3.495412 3.314026 5.379493 3.455536 28 H 1.088474 5.079297 6.011195 6.627340 4.677925 29 H 1.086430 3.842414 5.076226 5.273487 3.104940 30 H 1.087405 4.607086 5.960338 5.776257 4.425722 31 H 6.138154 2.462948 1.088773 3.179633 3.314305 32 H 5.061965 2.520968 1.084315 4.018960 3.306515 33 H 5.811877 2.492248 1.088272 3.280179 4.039420 34 H 6.390276 2.477326 3.212080 1.088359 3.295049 35 H 6.117740 2.493215 3.257467 1.088199 4.030819 36 H 5.556825 2.526129 4.019886 1.086911 3.310358 37 H 3.733441 2.527629 4.056008 3.316234 1.087739 38 H 3.413687 2.511703 3.332124 4.041974 1.086098 39 H 4.920201 2.460271 3.249929 3.262111 1.088747 40 H 7.158118 7.233708 8.805212 6.589743 7.977184 41 H 6.382764 7.479058 9.098399 7.258487 8.001950 42 H 6.555667 7.080127 8.837509 6.580768 7.404181 16 17 18 19 20 16 C 0.000000 17 H 4.567572 0.000000 18 H 2.614395 2.437227 0.000000 19 H 2.587166 4.857699 4.118594 0.000000 20 H 4.557954 4.277913 4.855835 2.449183 0.000000 21 H 6.167155 3.788088 5.453926 4.614644 2.340764 22 H 7.317213 5.672982 6.908364 5.866585 4.278766 23 H 5.627682 4.695910 5.520999 4.135941 2.851806 24 H 6.913936 5.478189 6.735689 5.026756 3.010657 25 H 9.002888 5.776128 7.786365 7.839092 5.839836 26 H 8.854048 5.664252 7.768395 7.406215 5.122220 27 H 8.825026 4.977928 7.271304 7.861399 5.824120 28 H 7.137071 4.227918 5.721236 6.751428 5.583625 29 H 6.610110 2.834963 4.717498 6.511638 5.376442 30 H 5.403458 2.925283 4.041839 5.254573 4.499765 31 H 9.182502 5.457212 7.662511 8.207279 6.211159 32 H 9.074044 5.306340 7.626906 7.912677 5.709577 33 H 8.531202 5.403559 7.445535 7.133164 4.929854 34 H 7.354411 4.217513 5.830850 6.942413 5.692485 35 H 6.414203 4.090954 5.445313 5.545036 4.214644 36 H 5.630322 2.877780 4.134802 5.479775 4.650703 37 H 6.759283 2.233541 4.448635 6.927693 5.847581 38 H 7.948064 3.441823 5.837962 7.679934 6.131158 39 H 8.218855 3.796158 6.034597 8.101168 6.679767 40 H 1.079043 5.254517 3.428567 2.513034 4.692475 41 H 1.079512 5.133782 3.258041 2.740869 4.817802 42 H 1.077830 4.539299 2.231721 3.618068 5.393998 21 22 23 24 25 21 H 0.000000 22 H 4.050364 0.000000 23 H 3.406524 1.749227 0.000000 24 H 2.841480 1.749367 1.762489 0.000000 25 H 4.294659 2.973620 4.192214 3.583793 0.000000 26 H 3.220519 3.508437 4.325214 3.201365 1.750101 27 H 3.825601 4.209679 4.908250 4.347915 1.749520 28 H 4.826571 3.186098 3.557181 4.317492 3.058251 29 H 4.335312 4.327470 4.228614 4.903909 3.710966 30 H 4.253371 3.549326 3.002501 4.215306 4.246845 31 H 4.018664 7.194172 7.127210 6.351489 5.595331 32 H 3.368913 5.749793 5.998570 5.090898 3.913280 33 H 2.786030 6.129134 6.006729 5.002530 5.056878 34 H 4.300326 8.038978 7.328610 7.115464 7.262942 35 H 3.186209 7.166153 6.272675 5.993652 6.952770 36 H 3.842141 7.343057 6.344644 6.505227 7.124575 37 H 4.460220 6.530028 6.070459 6.421303 5.526282 38 H 4.284780 5.877063 5.887841 5.897898 4.185102 39 H 4.843909 7.322927 7.096287 7.042016 5.746600 40 H 6.453956 7.923358 6.192185 7.316532 9.652051 41 H 6.575933 7.118293 5.445431 6.877008 9.066853 42 H 6.746108 7.971774 6.349841 7.677887 9.440250 26 27 28 29 30 26 H 0.000000 27 H 1.757720 0.000000 28 H 4.243447 3.497651 0.000000 29 H 4.381151 3.260974 1.749011 0.000000 30 H 4.905663 4.348290 1.748982 1.759489 0.000000 31 H 4.307367 4.069199 6.862399 5.780987 6.812707 32 H 2.611032 2.504642 5.616709 4.880772 5.878721 33 H 3.482563 3.941557 6.539674 5.766735 6.402249 34 H 6.211100 5.830022 7.383082 5.937014 6.647437 35 H 5.764223 5.830928 7.140011 5.958307 6.245203 36 H 6.304723 5.933708 6.626712 5.199334 5.552354 37 H 5.386056 4.203037 4.598856 2.876894 4.073323 38 H 4.118384 2.673119 4.033888 2.613527 4.176763 39 H 5.302542 4.103713 5.675539 4.101593 5.493669 40 H 9.339100 9.437894 8.011539 7.456076 6.296914 41 H 9.063222 9.088500 7.075089 6.798348 5.389734 42 H 9.362474 9.143441 7.377150 6.692870 5.630308 31 32 33 34 35 31 H 0.000000 32 H 1.749184 0.000000 33 H 1.749289 1.756299 0.000000 34 H 2.964951 4.208403 3.543437 0.000000 35 H 3.474235 4.286658 3.119967 1.751476 0.000000 36 H 4.192002 4.918261 4.299009 1.750408 1.757097 37 H 4.301407 4.337854 4.922557 3.616333 4.318915 38 H 3.666634 3.187286 4.323080 4.292458 4.905341 39 H 3.105807 3.527926 4.260521 3.104813 4.261237 40 H 9.442221 9.450303 8.717139 7.487560 6.422543 41 H 9.845524 9.569292 9.108163 8.226006 7.239477 42 H 9.428824 9.416018 8.965337 7.417817 6.703902 36 37 38 39 40 36 H 0.000000 37 H 3.179844 0.000000 38 H 4.325564 1.755319 0.000000 39 H 3.574587 1.745360 1.748294 0.000000 40 H 5.812305 7.390977 8.593828 8.730484 0.000000 41 H 6.517641 7.359608 8.425072 8.882061 1.773909 42 H 5.668550 6.633675 7.978223 8.147840 1.760558 41 42 41 H 0.000000 42 H 1.765152 0.000000 Interatomic angles: C1-C2-N3=121.5793 C2-N3-C4=119.5575 N3-C4-C5=121.3492 C2-C1-C6=120.5641 C1-C6-C7=123.089 C6-C7-Si8=106.3943 C7-Si8-C9=106.9047 C7-Si8-C10=111.3952 C9-Si8-C10=109.1362 C7-Si8-C11=109.7815 C9-Si8-C11=108.7883 C10-Si8-C11=110.7239 C6-C7-Si12=115.9575 Si8-C7-Si12=117.858 C7-Si12-C13=107.6855 C7-Si12-C14=107.6618 C13-Si12-C14=107.9367 C7-Si12-C15=113.542 C13-Si12-C15=110.282 C14-Si12-C15=109.5479 C2-N3-C16=120.9032 C4-N3-C16=119.537 C2-C1-H17=118.7393 C6-C1-H17=120.6951 C1-C2-H18=121.6477 N3-C2-H18=116.7715 N3-C4-H19=116.5975 C5-C4-H19=122.0528 C4-C5-H20=119.165 C6-C7-H21=107.6591 Si8-C7-H21=102.664 Si12-C7-H21=105.0696 Si8-C9-H22=109.7126 Si8-C9-H23=112.4486 H22-C9-H23=107.0417 Si8-C9-H24=112.1712 H22-C9-H24=106.9587 H23-C9-H24=108.2334 Si8-C10-H25=108.6135 Si8-C10-H26=112.1916 H25-C10-H26=107.0978 Si8-C10-H27=113.4365 H25-C10-H27=107.166 H26-C10-H27=108.0327 Si8-C11-H28=109.4247 Si8-C11-H29=113.1071 H28-C11-H29=107.0619 Si8-C11-H30=111.8937 H28-C11-H30=106.99 H29-C11-H30=108.0735 Si12-C13-H31=109.2396 Si12-C13-H32=113.8409 H31-C13-H32=107.2069 Si12-C13-H33=111.4341 H31-C13-H33=106.9343 H32-C13-H33=107.8779 Si12-C14-H34=109.8479 Si12-C14-H35=111.0323 H34-C14-H35=107.1626 Si12-C14-H36=113.5964 H34-C14-H36=107.1597 H35-C14-H36=107.7669 Si12-C15-H37=113.7848 Si12-C15-H38=112.6549 H37-C15-H38=107.7 Si12-C15-H39=108.6948 H37-C15-H39=106.627 H38-C15-H39=107.0026 N3-C16-H40=109.0284 N3-C16-H41=109.1585 H40-C16-H41=110.5316 N3-C16-H42=108.8586 H40-C16-H42=109.4232 H41-C16-H42=109.8113 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.364094 -0.568836 0.842293 2 6 0 -2.715637 -0.620667 1.012345 3 7 0 -3.562488 -0.209626 0.052058 4 6 0 -3.070318 0.267014 -1.109531 5 6 0 -1.730569 0.342243 -1.332623 6 6 0 -0.813364 -0.071698 -0.348638 7 6 0 0.654078 0.004312 -0.596845 8 14 0 1.243458 1.736175 0.100404 9 6 0 0.428468 3.060353 -0.962133 10 6 0 3.108223 1.920114 -0.010063 11 6 0 0.658387 1.939852 1.877109 12 14 0 1.677400 -1.562097 -0.108345 13 6 0 3.255949 -1.553764 -1.128273 14 6 0 0.672951 -3.079682 -0.604837 15 6 0 2.087258 -1.650648 1.729128 16 6 0 -5.041582 -0.262235 0.259119 17 1 0 -0.733937 -0.906602 1.634507 18 1 0 -3.153659 -0.996576 1.911860 19 1 0 -3.785864 0.575983 -1.841831 20 1 0 -1.378533 0.722442 -2.268215 21 1 0 0.802741 0.116365 -1.673327 22 1 0 0.801515 4.041944 -0.675688 23 1 0 -0.651624 3.082471 -0.841798 24 1 0 0.650716 2.932537 -2.019846 25 1 0 3.377462 2.926733 0.305751 26 1 0 3.473573 1.795523 -1.026157 27 1 0 3.648735 1.228763 0.628438 28 1 0 1.041958 2.875654 2.279506 29 1 0 1.003238 1.145583 2.533268 30 1 0 -0.425971 1.985896 1.944170 31 1 0 3.775275 -2.501140 -0.993348 32 1 0 3.949587 -0.766100 -0.855895 33 1 0 3.042247 -1.457973 -2.191048 34 1 0 1.263797 -3.980571 -0.450485 35 1 0 0.409337 -3.045436 -1.660067 36 1 0 -0.246277 -3.197857 -0.037006 37 1 0 1.211815 -1.719152 2.371065 38 1 0 2.679095 -0.804952 2.066969 39 1 0 2.678537 -2.546366 1.912019 40 1 0 -5.496700 -0.764616 -0.580413 41 1 0 -5.422549 0.743695 0.350314 42 1 0 -5.247601 -0.814111 1.161731 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5606552 0.3086507 0.2450407 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1429.6773233897 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.67949909 A.U. after 16 cycles Convg = 0.5270D-08 -V/T = 2.0050 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000325204 -0.003322812 0.000378757 2 6 -0.000036138 0.000425959 -0.000250449 3 7 -0.000046690 -0.000109881 0.000085581 4 6 -0.000086367 0.000063788 -0.000026750 5 6 -0.000072946 -0.000368899 0.000146362 6 6 0.002788808 0.009268201 0.000326916 7 6 -0.001623172 -0.008129561 0.000112069 8 14 -0.001114275 0.000537528 -0.000773862 9 6 -0.000030458 -0.000228265 -0.000210210 10 6 0.000360506 0.000230445 0.000117858 11 6 -0.000127292 -0.000306502 0.000049221 12 14 0.001636512 0.002860045 0.000504352 13 6 0.000043032 0.000139302 0.000087698 14 6 -0.000448981 -0.000178612 0.000251658 15 6 0.000268032 -0.000304584 0.000195607 16 6 0.000110814 0.000026571 -0.000005864 17 1 0.000185916 0.000093000 0.000249884 18 1 0.000018771 -0.000104475 0.000012741 19 1 0.000011134 0.000004297 0.000016383 20 1 -0.000420571 0.000232259 0.000532587 21 1 -0.000568977 0.000379801 -0.000230918 22 1 -0.000016484 -0.000016612 0.000153713 23 1 0.000275425 0.000017543 0.000055407 24 1 -0.000051057 -0.000023842 0.000076559 25 1 -0.000107484 0.000096413 -0.000115963 26 1 0.000007637 0.000233455 -0.000067886 27 1 -0.000540080 0.000374374 -0.000030563 28 1 0.000084756 0.000058901 -0.000074300 29 1 -0.000132482 -0.000022903 -0.000296552 30 1 -0.000231561 -0.000309999 -0.000372885 31 1 -0.000001049 -0.000137302 -0.000010366 32 1 -0.000046183 -0.000585078 -0.000077761 33 1 0.000050436 -0.000075869 -0.000057326 34 1 0.000000631 -0.000038241 0.000062717 35 1 0.000089524 0.000072094 -0.000005887 36 1 -0.000076668 -0.000227395 -0.000055194 37 1 0.000087695 0.000117734 -0.000350868 38 1 -0.000031729 -0.000620986 -0.000341564 39 1 0.000083831 -0.000094398 -0.000073779 40 1 -0.000000341 0.000016919 0.000028696 41 1 0.000006655 -0.000010679 0.000029089 42 1 0.000026071 -0.000031733 -0.000044906 ------------------------------------------------------------------- Cartesian Forces: Max 0.009268201 RMS 0.001233725 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000523( 1) 3 N 2 -0.000004( 2) 1 0.002186( 42) 4 C 3 -0.000821( 3) 2 0.000196( 43) 1 -0.000058( 82) 0 5 C 4 -0.000700( 4) 3 -0.000611( 44) 2 -0.000317( 83) 0 6 C 1 0.001108( 5) 2 0.003145( 45) 3 -0.000207( 84) 0 7 C 6 0.001357( 6) 1 -0.001288( 46) 2 0.000115( 85) 0 8 Si 7 -0.000141( 7) 6 0.012210( 47) 1 0.005947( 86) 0 9 C 8 0.000282( 8) 7 0.000465( 48) 6 -0.000283( 87) 0 10 C 8 0.000031( 9) 7 -0.004022( 49) 6 -0.001484( 88) 0 11 C 8 0.000291( 10) 7 0.003277( 50) 6 0.002928( 89) 0 12 Si 7 -0.000471( 11) 6 0.003446( 51) 1 0.001950( 90) 0 13 C 12 -0.000057( 12) 7 -0.001831( 52) 6 0.002319( 91) 0 14 C 12 -0.000184( 13) 7 -0.000300( 53) 6 -0.002505( 92) 0 15 C 12 -0.000029( 14) 7 -0.002031( 54) 6 -0.003119( 93) 0 16 C 3 0.000005( 15) 2 0.000287( 55) 1 0.000033( 94) 0 17 H 1 -0.000283( 16) 2 -0.000262( 56) 3 0.000164( 95) 0 18 H 2 -0.000010( 17) 1 0.000043( 57) 6 0.000179( 96) 0 19 H 4 0.000018( 18) 3 -0.000015( 58) 2 -0.000008( 97) 0 20 H 5 -0.000614( 19) 4 -0.000581( 59) 3 -0.000412( 98) 0 21 H 7 -0.000358( 20) 6 0.000684( 60) 1 -0.001047( 99) 0 22 H 9 -0.000038( 21) 8 0.000125( 61) 7 -0.000267( 100) 0 23 H 9 0.000064( 22) 8 0.000485( 62) 7 -0.000265( 101) 0 24 H 9 -0.000078( 23) 8 0.000049( 63) 7 0.000094( 102) 0 25 H 10 -0.000071( 24) 8 0.000292( 64) 7 0.000186( 103) 0 26 H 10 0.000144( 25) 8 -0.000013( 65) 7 -0.000373( 104) 0 27 H 10 0.000602( 26) 8 -0.000490( 66) 7 0.000213( 105) 0 28 H 11 -0.000035( 27) 8 -0.000246( 67) 7 -0.000047( 106) 0 29 H 11 0.000168( 28) 8 -0.000172( 68) 7 0.000502( 107) 0 30 H 11 -0.000376( 29) 8 0.000678( 69) 7 -0.000374( 108) 0 31 H 13 -0.000098( 30) 12 0.000032( 70) 7 -0.000185( 109) 0 32 H 13 0.000504( 31) 12 -0.000594( 71) 7 -0.000208( 110) 0 33 H 13 0.000022( 32) 12 0.000108( 72) 7 0.000175( 111) 0 34 H 14 -0.000058( 33) 12 0.000044( 73) 7 0.000077( 112) 0 35 H 14 0.000108( 34) 12 0.000044( 74) 7 0.000067( 113) 0 36 H 14 0.000002( 35) 12 -0.000500( 75) 7 -0.000067( 114) 0 37 H 15 -0.000366( 36) 12 0.000131( 76) 7 0.000157( 115) 0 38 H 15 0.000708( 37) 12 -0.000010( 77) 7 0.000079( 116) 0 39 H 15 -0.000074( 38) 12 -0.000036( 78) 7 0.000243( 117) 0 40 H 16 0.000022( 39) 3 0.000046( 79) 2 0.000021( 118) 0 41 H 16 0.000021( 40) 3 0.000048( 80) 2 0.000006( 119) 0 42 H 16 -0.000043( 41) 3 -0.000067( 81) 2 0.000053( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.012209754 RMS 0.001570629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 2 out of a maximum of 130 on scan point 23 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 Trust test= 1.04D+00 RLast= 3.00D-01 DXMaxT set to 9.44D-01 Eigenvalues --- 0.00068 0.00266 0.00307 0.00457 0.00704 Eigenvalues --- 0.00746 0.01788 0.03615 0.03770 0.04209 Eigenvalues --- 0.05683 0.06885 0.07868 0.07968 0.08148 Eigenvalues --- 0.08169 0.08315 0.08399 0.08728 0.08879 Eigenvalues --- 0.09195 0.09232 0.09479 0.09959 0.10127 Eigenvalues --- 0.10809 0.11763 0.13029 0.13631 0.16370 Eigenvalues --- 0.17406 0.17805 0.18323 0.18532 0.18758 Eigenvalues --- 0.18966 0.19577 0.19921 0.20058 0.20267 Eigenvalues --- 0.20683 0.21816 0.22022 0.22995 0.23282 Eigenvalues --- 0.24024 0.24533 0.27092 0.28431 0.29500 Eigenvalues --- 0.29989 0.30207 0.30391 0.30751 0.31227 Eigenvalues --- 0.31702 0.31769 0.32047 0.32511 0.32725 Eigenvalues --- 0.33169 0.33332 0.33419 0.33733 0.33936 Eigenvalues --- 0.34123 0.34216 0.34759 0.35121 0.35188 Eigenvalues --- 0.35685 0.36400 0.36583 0.37470 0.37622 Eigenvalues --- 0.38192 0.38397 0.38413 0.38429 0.38467 Eigenvalues --- 0.38501 0.38530 0.38567 0.38627 0.38640 Eigenvalues --- 0.38700 0.38870 0.39138 0.39290 0.39427 Eigenvalues --- 0.39574 0.39938 0.40216 0.40626 0.40824 Eigenvalues --- 0.41177 0.41256 0.41309 0.41368 0.41609 Eigenvalues --- 0.43457 0.44817 0.46925 0.47280 0.49141 Eigenvalues --- 0.51221 0.51790 0.54078 0.56288 0.58146 Eigenvalues --- 0.61627 0.68699 0.74356 0.79195 0.83951 Eigenvalues --- 1.15926 2.15776 3.50434 24.157791000.00000 RFO step: Lambda=-8.03825816D-04. Quartic linear search produced a step of 0.08672. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57605 0.00052 -0.00009 -0.00105 -0.00114 2.57491 r2 2.54115 0.00000 0.00018 0.00060 0.00079 2.54193 r3 2.54847 -0.00082 0.00001 -0.00111 -0.00110 2.54737 r4 2.57055 -0.00070 0.00006 0.00030 0.00036 2.57091 r5 2.65153 0.00111 0.00005 0.00256 0.00261 2.65413 r6 2.81612 0.00136 -0.00076 -0.00027 -0.00104 2.81508 r7 3.69965 -0.00014 -0.00100 -0.00242 -0.00342 3.69623 r8 3.55883 0.00028 -0.00027 0.00020 -0.00007 3.55876 r9 3.54714 0.00003 -0.00015 0.00075 0.00060 3.54774 r10 3.55574 0.00029 -0.00001 -0.00025 -0.00026 3.55548 r11 3.65429 -0.00047 -0.00027 0.00780 0.00753 3.66182 r12 3.55155 -0.00006 -0.00012 -0.00028 -0.00040 3.55115 r13 3.56477 -0.00018 -0.00027 -0.00015 -0.00041 3.56436 r14 3.56159 -0.00003 -0.00013 -0.00058 -0.00070 3.56088 r15 2.82409 0.00001 0.00000 -0.00014 -0.00014 2.82395 r16 2.01660 -0.00028 0.00017 -0.00028 -0.00012 2.01649 r17 2.01971 -0.00001 0.00000 0.00003 0.00003 2.01974 r18 2.02097 0.00002 0.00000 0.00000 -0.00001 2.02097 r19 2.02105 -0.00061 0.00018 -0.00147 -0.00129 2.01976 r20 2.06445 -0.00036 0.00022 -0.00135 -0.00113 2.06332 r21 2.05688 -0.00004 -0.00002 -0.00017 -0.00019 2.05669 r22 2.05413 0.00006 0.00005 0.00044 0.00049 2.05462 r23 2.05667 -0.00008 0.00000 -0.00011 -0.00011 2.05656 r24 2.05755 -0.00007 0.00000 -0.00049 -0.00049 2.05707 r25 2.05403 0.00014 0.00002 0.00005 0.00007 2.05410 r26 2.05086 0.00060 0.00000 0.00145 0.00146 2.05231 r27 2.05692 -0.00004 -0.00001 0.00048 0.00047 2.05739 r28 2.05306 0.00017 0.00007 -0.00109 -0.00102 2.05203 r29 2.05490 -0.00038 0.00000 -0.00063 -0.00063 2.05427 r30 2.05748 -0.00010 0.00002 -0.00034 -0.00033 2.05715 r31 2.04906 0.00050 0.00004 0.00091 0.00095 2.05001 r32 2.05654 0.00002 -0.00001 -0.00030 -0.00030 2.05623 r33 2.05670 -0.00006 -0.00002 -0.00018 -0.00020 2.05650 r34 2.05640 0.00011 -0.00003 0.00041 0.00038 2.05677 r35 2.05396 0.00000 0.00016 -0.00110 -0.00094 2.05302 r36 2.05553 -0.00037 0.00003 -0.00046 -0.00043 2.05510 r37 2.05243 0.00071 0.00001 0.00078 0.00079 2.05321 r38 2.05743 -0.00007 0.00000 -0.00004 -0.00004 2.05740 r39 2.03910 0.00002 0.00000 -0.00014 -0.00014 2.03896 r40 2.03998 0.00002 -0.00001 0.00020 0.00018 2.04017 r41 2.03680 -0.00004 0.00002 -0.00004 -0.00002 2.03679 a1 2.12196 0.00219 -0.00005 0.00001 -0.00004 2.12192 a2 2.08667 0.00020 0.00012 -0.00084 -0.00072 2.08595 a3 2.11794 -0.00061 -0.00002 0.00080 0.00078 2.11872 a4 2.10424 0.00314 -0.00022 0.00138 0.00116 2.10540 a5 2.14831 -0.00129 -0.00070 -0.00309 -0.00380 2.14451 a6 1.85693 0.01221 -0.00007 0.02268 0.02261 1.87954 a7 1.86584 0.00047 -0.00146 -0.00219 -0.00365 1.86219 a8 1.94421 -0.00402 0.00023 -0.01911 -0.01888 1.92533 a9 1.91605 0.00328 -0.00025 0.02249 0.02224 1.93829 a10 2.02384 0.00345 -0.00165 0.00056 -0.00109 2.02275 a11 1.87947 -0.00183 -0.00031 -0.00116 -0.00148 1.87799 a12 1.87905 -0.00030 -0.00187 0.01469 0.01282 1.89187 a13 1.98168 -0.00203 0.00093 -0.00902 -0.00810 1.97359 a14 2.11016 0.00029 -0.00018 -0.00008 -0.00026 2.10990 a15 2.07239 -0.00026 0.00046 -0.00098 -0.00052 2.07187 a16 2.12315 0.00004 0.00010 0.00031 0.00042 2.12357 a17 2.03501 -0.00001 0.00000 0.00025 0.00025 2.03526 a18 2.07982 -0.00058 0.00033 -0.00251 -0.00218 2.07764 a19 1.87901 0.00068 -0.00066 0.00457 0.00391 1.88291 a20 1.91485 0.00012 0.00064 0.00381 0.00444 1.91929 a21 1.96260 0.00048 -0.00079 0.00085 0.00006 1.96266 a22 1.95776 0.00005 -0.00008 -0.00310 -0.00318 1.95458 a23 1.89566 0.00029 0.00027 0.00467 0.00494 1.90061 a24 1.95811 -0.00001 -0.00003 0.00305 0.00302 1.96113 a25 1.97984 -0.00049 -0.00026 -0.00722 -0.00748 1.97236 a26 1.90982 -0.00025 0.00038 -0.01018 -0.00980 1.90002 a27 1.97409 -0.00017 -0.00015 0.00556 0.00541 1.97950 a28 1.95291 0.00068 -0.00021 0.00486 0.00464 1.95756 a29 1.90659 0.00003 0.00017 0.00063 0.00080 1.90739 a30 1.98690 -0.00059 -0.00014 -0.00693 -0.00707 1.97983 a31 1.94489 0.00011 0.00000 0.00529 0.00529 1.95018 a32 1.91721 0.00004 0.00059 -0.00164 -0.00106 1.91615 a33 1.93788 0.00004 0.00025 0.00092 0.00116 1.93904 a34 1.98263 -0.00050 -0.00116 0.00107 -0.00009 1.98254 a35 1.98592 0.00013 -0.00026 -0.00269 -0.00295 1.98297 a36 1.96620 -0.00001 -0.00047 0.00188 0.00141 1.96761 a37 1.89708 -0.00004 0.00045 0.00064 0.00109 1.89817 a38 1.90291 0.00005 -0.00003 -0.00007 -0.00010 1.90280 a39 1.90517 0.00005 0.00000 0.00053 0.00053 1.90570 a40 1.89994 -0.00007 0.00007 -0.00029 -0.00022 1.89972 d1 -0.00047 -0.00006 -0.00023 -0.00055 -0.00078 -0.00125 d2 -0.00046 -0.00032 0.00043 0.00047 0.00090 0.00045 d3 0.00743 -0.00021 -0.00066 -0.00083 -0.00149 0.00594 d4 3.14693 0.00012 -0.00117 0.00059 -0.00058 3.14635 d6 5.13728 -0.00028 0.00425 0.03109 0.03534 5.17262 d7 3.05778 -0.00148 0.00371 0.03790 0.04160 3.09938 d8 0.91083 0.00293 0.00324 0.03843 0.04167 0.95249 d10 2.72895 0.00232 -0.00200 -0.03878 -0.04079 2.68817 d11 0.70171 -0.00251 -0.00205 -0.05210 -0.05415 0.64756 d12 4.86520 -0.00312 -0.00150 -0.05328 -0.05479 4.81041 d13 3.15083 0.00003 0.00000 0.00353 0.00353 3.15436 d14 3.14122 0.00016 -0.00025 -0.00276 -0.00301 3.13821 d15 3.14083 0.00018 -0.00053 0.00150 0.00096 3.14180 d16 3.13635 -0.00001 0.00064 0.00079 0.00142 3.13777 d17 3.13735 -0.00041 0.00090 -0.00328 -0.00238 3.13497 d18 9.11562 -0.00105 0.01763 -0.00750 0.01013 9.12575 d19 3.23749 -0.00027 -0.00169 -0.05468 -0.05637 3.18112 d20 1.16048 -0.00026 -0.00203 -0.05712 -0.05916 1.10132 d21 5.30961 0.00009 -0.00129 -0.05179 -0.05308 5.25653 d22 3.05577 0.00019 0.00038 -0.04146 -0.04107 3.01470 d23 0.99292 -0.00037 0.00025 -0.04830 -0.04804 0.94488 d24 5.13343 0.00021 0.00053 -0.04425 -0.04372 5.08971 d25 3.07969 -0.00005 0.00138 -0.02430 -0.02292 3.05677 d26 0.99827 0.00050 0.00128 -0.01891 -0.01763 0.98064 d27 5.14617 -0.00037 0.00155 -0.02998 -0.02843 5.11775 d28 3.29872 -0.00019 -0.00072 -0.00363 -0.00435 3.29437 d29 1.20804 -0.00021 -0.00077 0.00105 0.00029 1.20833 d30 5.35705 0.00018 -0.00066 0.00214 0.00149 5.35853 d31 3.02914 0.00008 -0.00096 0.02557 0.02462 3.05376 d32 0.96349 0.00007 -0.00163 0.02699 0.02536 0.98885 d33 5.12350 -0.00007 -0.00118 0.02481 0.02362 5.14712 d34 1.09146 0.00016 0.00065 0.00978 0.01043 1.10189 d35 -1.05452 0.00008 0.00066 0.01035 0.01101 -1.04351 d36 3.16206 0.00024 0.00063 0.00935 0.00998 3.17204 d37 -2.25305 0.00002 0.00086 -0.04574 -0.04488 -2.29793 d38 1.92117 0.00001 0.00090 -0.04564 -0.04474 1.87642 d39 -0.17071 0.00005 0.00087 -0.04709 -0.04622 -0.21694 d5 11.02642 0.00595 0.01641 0.00129 0.01770 11.04412 d9 7.06858 0.00195 0.00000 0.00000 0.00000 7.06858 Item Value Threshold Converged? Maximum Force 0.012210 0.002500 NO RMS Force 0.001567 0.001667 YES Maximum Displacement 0.059157 0.010000 NO RMS Displacement 0.018307 0.006667 NO Predicted change in Energy=-4.353553D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.362582( 1) 3 3 N 2 1.345133( 2) 1 121.577( 42) 4 4 C 3 1.348011( 3) 2 119.516( 43) 1 -0.072( 82) 0 5 5 C 4 1.360466( 4) 3 121.394( 44) 2 0.026( 83) 0 6 6 C 1 1.404507( 5) 2 120.630( 45) 3 0.340( 84) 0 7 7 C 6 1.489676( 6) 1 122.871( 46) 2 180.273( 85) 0 8 8 Si 7 1.955962( 7) 6 107.690( 47) 1 632.782( 86) 0 9 9 C 8 1.883216( 8) 7 106.695( 48) 6 296.369( 87) 0 10 10 C 8 1.877383( 9) 7 110.314( 49) 6 177.582( 88) 0 11 11 C 8 1.881480( 10) 7 111.056( 50) 6 54.574( 89) 0 12 12 Si 7 1.937752( 11) 6 115.895( 51) 1 405.000( 90) 0 13 13 C 12 1.879186( 12) 7 107.601( 52) 6 154.021( 91) 0 14 14 C 12 1.886176( 13) 7 108.396( 53) 6 37.103( 92) 0 15 15 C 12 1.884338( 14) 7 113.078( 54) 6 275.616( 93) 0 16 16 C 3 1.494369( 15) 2 120.888( 55) 1 180.731( 94) 0 17 17 H 1 1.067078( 16) 2 118.710( 56) 3 179.806( 95) 0 18 18 H 2 1.068798( 17) 1 121.672( 57) 6 180.012( 96) 0 19 19 H 4 1.069450( 18) 3 116.612( 58) 2 179.781( 97) 0 20 20 H 5 1.068810( 19) 4 119.040( 59) 3 179.621( 98) 0 21 21 H 7 1.091863( 20) 6 107.883( 60) 1 522.867( 99) 0 22 22 H 9 1.088355( 21) 8 109.967( 61) 7 182.265(100) 0 23 23 H 9 1.087259( 22) 8 112.452( 62) 7 63.101(101) 0 24 24 H 9 1.088284( 23) 8 111.989( 63) 7 301.177(102) 0 25 25 H 10 1.088553( 24) 8 108.897( 64) 7 172.730(103) 0 26 26 H 10 1.086980( 25) 8 112.364( 65) 7 54.138(104) 0 27 27 H 10 1.086037( 26) 8 113.008( 66) 7 291.619(105) 0 28 28 H 11 1.088725( 27) 8 108.863( 67) 7 175.140(106) 0 29 29 H 11 1.085889( 28) 8 113.417( 68) 7 56.187(107) 0 30 30 H 11 1.087071( 29) 8 112.160( 69) 7 293.225(108) 0 31 31 H 13 1.088599( 30) 12 109.286( 70) 7 188.754(109) 0 32 32 H 13 1.084820( 31) 12 113.436( 71) 7 69.232(110) 0 33 33 H 13 1.088112( 32) 12 111.737( 72) 7 307.021(111) 0 34 34 H 14 1.088253( 33) 12 109.787( 73) 7 174.967(112) 0 35 35 H 14 1.088398( 34) 12 111.099( 74) 7 56.657(113) 0 36 36 H 14 1.086411( 35) 12 113.591( 75) 7 294.908(114) 0 37 37 H 15 1.087511( 36) 12 113.616( 76) 7 63.134(115) 0 38 38 H 15 1.086514( 37) 12 112.736( 77) 7 -59.789(116) 0 39 39 H 15 1.088727( 38) 12 108.757( 78) 7 181.744(117) 0 40 40 H 16 1.078969( 39) 3 109.023( 79) 2 -131.662(118) 0 41 41 H 16 1.079610( 40) 3 109.189( 80) 2 107.511(119) 0 42 42 H 16 1.077820( 41) 3 108.846( 81) 2 -12.429(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.362582 3 7 0 1.145967 0.000000 2.066955 4 6 0 2.326029 -0.001465 1.415352 5 6 0 2.385072 -0.002429 0.056168 6 6 0 1.208517 -0.007178 -0.715594 7 6 0 1.266807 -0.001572 -2.204119 8 14 0 1.184139 -1.859765 -2.809158 9 6 0 2.729855 -2.711836 -2.152470 10 6 0 1.178436 -1.934751 -4.685034 11 6 0 -0.327323 -2.732762 -2.106786 12 14 0 0.078593 1.244680 -3.092872 13 6 0 0.838545 1.664199 -4.759550 14 6 0 -0.004214 2.824145 -2.065207 15 6 0 -1.661350 0.562517 -3.333671 16 6 0 1.128057 -0.016369 3.561127 17 1 0 -0.935892 -0.003170 -0.512593 18 1 0 -0.909609 0.005216 1.923753 19 1 0 3.207581 0.002254 2.020808 20 1 0 3.341131 0.002606 -0.421619 21 1 0 2.274691 0.297332 -2.499065 22 1 0 2.758067 -3.744968 -2.493581 23 1 0 2.761780 -2.734257 -1.065911 24 1 0 3.640723 -2.233397 -2.507120 25 1 0 1.262677 -2.974368 -4.996559 26 1 0 2.016924 -1.399284 -5.122912 27 1 0 0.264908 -1.543141 -5.122738 28 1 0 -0.385693 -3.733004 -2.532731 29 1 0 -1.262341 -2.233118 -2.341840 30 1 0 -0.267640 -2.851774 -1.027898 31 1 0 0.277132 2.477410 -5.216225 32 1 0 0.828389 0.835292 -5.459297 33 1 0 1.867328 2.004103 -4.659261 34 1 0 -0.595139 3.573459 -2.588305 35 1 0 0.987718 3.246051 -1.914619 36 1 0 -0.457417 2.683711 -1.087877 37 1 0 -2.180483 0.354025 -2.401087 38 1 0 -1.677722 -0.344680 -3.931366 39 1 0 -2.257557 1.303307 -3.863854 40 1 0 1.796740 0.746221 3.929223 41 1 0 1.437070 -0.990543 3.909051 42 1 0 0.126378 0.192824 3.899618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362582 0.000000 3 N 2.363375 1.345133 0.000000 4 C 2.722799 2.326628 1.348011 0.000000 5 C 2.385734 2.719428 2.361917 1.360466 0.000000 6 C 1.404507 2.404034 2.783261 2.406200 1.407096 7 C 2.542232 3.784991 4.272783 3.771276 2.521787 8 Si 3.571033 4.718508 5.218875 4.754333 3.619673 9 C 4.409001 5.211693 5.259877 4.498727 3.512526 10 C 5.203991 6.457989 7.023793 6.501483 5.260118 11 C 3.466075 4.428503 5.201796 5.187072 4.414767 12 Si 3.334856 4.626713 5.414087 5.189214 4.097754 13 C 5.111363 6.399470 7.033153 6.566313 5.325461 14 C 3.498699 4.441345 5.135511 5.052564 4.265963 15 C 3.766945 5.013113 6.112628 6.226596 5.308832 16 C 3.735560 2.471110 1.494369 2.457582 3.723576 17 H 1.067078 2.095754 3.314848 3.789077 3.369316 18 H 2.127967 1.068798 2.060565 3.275343 3.787196 19 H 3.791074 3.274422 2.062131 1.069450 2.129871 20 H 3.367629 3.787682 3.318396 2.098789 1.068810 21 H 3.392337 4.491652 4.712851 3.926140 2.575123 22 H 5.277278 6.041664 6.117364 5.429570 4.543891 23 H 4.029858 4.582703 4.461150 3.716813 2.977222 24 H 4.952634 5.763464 5.668689 4.700610 3.622751 25 H 5.950363 7.133014 7.665097 7.147131 5.968437 26 H 5.680687 6.934523 7.376364 6.693157 5.376766 27 H 5.356669 6.671643 7.406027 7.026493 5.804305 28 H 4.527561 5.409024 6.118694 6.071671 5.319467 29 H 3.473404 4.505892 5.497658 5.654482 4.902044 30 H 3.043160 3.730769 4.439484 4.562987 4.041144 31 H 5.781295 7.035273 7.741909 7.370253 6.196059 32 H 5.584610 6.922569 7.579118 7.085470 5.791839 33 H 5.404818 6.615582 7.055407 6.413551 5.150679 34 H 4.452316 5.360345 6.121479 6.110857 5.353678 35 H 3.895921 4.717253 5.139535 4.840056 4.048361 36 H 2.931725 3.662824 4.441409 4.606941 4.074792 37 H 3.262677 4.364062 5.581577 5.916099 5.197062 38 H 4.288263 5.564121 6.638666 6.688440 5.702970 39 H 4.660959 5.840445 6.961112 7.112082 6.214943 40 H 4.384508 3.220678 2.109121 2.675579 3.988378 41 H 4.281008 3.087208 2.111690 2.826138 4.088983 42 H 3.906427 2.547490 2.106038 3.323821 4.462278 6 7 8 9 10 6 C 0.000000 7 C 1.489676 0.000000 8 Si 2.795655 1.955962 0.000000 9 C 3.419687 3.080374 1.883216 0.000000 10 C 4.412811 3.146416 1.877383 3.069958 0.000000 11 C 3.423891 3.163878 1.881480 3.057591 3.090549 12 Si 2.914675 1.937752 3.307613 4.854644 3.722018 13 C 4.391351 3.080330 4.042497 5.433562 3.615733 14 C 3.362820 3.101527 4.889239 6.174936 5.559609 15 C 3.926196 3.188760 3.773508 5.603508 4.015832 16 C 4.277488 5.766934 6.631877 6.517399 8.466517 17 H 2.154001 2.777256 3.635339 4.843942 5.060697 18 H 3.384194 4.666494 5.501126 6.102759 7.197185 19 H 3.388840 4.649367 5.557877 5.001075 7.268957 20 H 2.152802 2.734984 3.717712 3.276843 5.158227 21 H 2.100052 1.091863 2.436909 3.063069 3.310956 22 H 4.419663 4.039884 2.476051 1.088355 3.251859 23 H 3.157896 3.316328 2.508506 1.087259 4.030414 24 H 3.752499 3.272359 2.503125 1.088284 3.300812 25 H 5.209013 4.078634 2.456264 3.210978 1.088553 26 H 4.692114 3.321992 2.501806 3.324844 1.086980 27 H 4.761565 3.449431 2.509559 4.032903 1.086037 28 H 4.441315 4.094183 2.459636 3.300610 3.211327 29 H 3.701976 3.375701 2.518539 4.025253 3.396611 30 H 3.219985 3.444078 2.502924 3.204562 4.038156 31 H 5.224590 4.024624 5.042590 6.506206 4.534499 32 H 4.832905 3.389504 3.796462 5.208915 2.897440 33 H 4.475689 3.226620 4.338099 5.409993 3.998726 34 H 4.425063 4.049110 5.721409 7.123936 6.154854 35 H 3.474177 3.272423 5.187305 6.211926 5.878119 36 H 3.186662 3.380783 5.128420 6.356413 6.078302 37 H 3.802194 3.471175 4.048217 5.794198 4.662322 38 H 4.334222 3.430942 3.427110 5.309862 3.354695 39 H 4.862364 4.108354 4.791939 6.627555 4.792224 40 H 4.742145 6.201443 7.250670 7.058034 9.042971 41 H 4.733560 6.194990 6.778928 6.432432 8.649666 42 H 4.744597 6.212404 7.095044 7.200202 8.906719 11 12 13 14 15 11 C 0.000000 12 Si 4.117910 0.000000 13 C 5.265897 1.879186 0.000000 14 C 5.566448 1.886176 3.052081 0.000000 15 C 3.760816 1.884338 3.081608 3.077347 0.000000 16 C 6.451524 6.853271 8.493633 6.403608 7.460171 17 H 3.219081 3.040420 4.895446 3.357432 2.967284 18 H 4.907222 5.261117 7.104563 4.967687 5.340058 19 H 6.083822 6.122411 7.372085 5.913900 7.258844 20 H 4.876431 4.395736 5.276502 4.674804 5.815355 21 H 4.013206 2.464330 3.006765 3.430222 4.032283 22 H 3.270137 5.695202 6.170759 7.139114 6.228276 23 H 3.259751 5.209607 6.057080 6.288493 5.964523 24 H 4.019331 5.012874 5.302537 6.249767 6.050810 25 H 3.307153 4.777703 4.663943 6.619712 4.881053 26 H 4.046069 3.856000 3.302353 5.592129 4.536490 27 H 3.295740 3.453551 3.278413 5.337987 3.368237 28 H 1.088725 5.030573 5.965508 6.584855 4.551956 29 H 1.085889 3.802267 5.044613 5.218747 2.993077 30 H 1.087071 4.600536 5.961785 5.775938 4.349298 31 H 6.097530 2.463264 1.088599 3.182498 3.311878 32 H 5.030508 2.515901 1.084820 4.021021 3.285040 33 H 5.811154 2.495971 1.088112 3.302159 4.035706 34 H 6.330246 2.476230 3.227233 1.088253 3.279962 35 H 6.124742 2.494048 3.258549 1.088398 4.028973 36 H 5.513011 2.525495 4.024936 1.086411 3.315496 37 H 3.612350 2.524927 4.048880 3.309147 1.087511 38 H 3.294785 2.512724 3.324618 4.040375 1.086514 39 H 4.806553 2.460781 3.243202 3.259698 1.088727 40 H 7.283431 7.246400 8.789516 6.595028 8.046226 41 H 6.506820 7.474532 9.085733 7.233320 8.029274 42 H 6.696401 7.071322 8.812112 6.520739 7.460101 16 17 18 19 20 16 C 0.000000 17 H 4.566755 0.000000 18 H 2.614104 2.436502 0.000000 19 H 2.587924 4.856595 4.118335 0.000000 20 H 4.556350 4.277994 4.854850 2.446076 0.000000 21 H 6.175687 3.787376 5.457693 4.624565 2.353707 22 H 7.295127 5.618781 6.857738 5.884169 4.321725 23 H 5.609407 4.630095 5.470092 4.149104 2.870746 24 H 6.931979 5.467858 6.734208 5.068322 3.072260 25 H 9.055489 5.810996 7.841395 7.866789 5.840584 26 H 8.838273 5.650071 7.758396 7.376632 5.081434 27 H 8.859208 5.006682 7.309578 7.878947 5.826920 28 H 7.296570 4.277306 5.840294 6.899166 5.683379 29 H 6.743367 2.902651 4.830098 6.633987 5.466046 30 H 5.571952 2.970967 4.157735 5.432978 4.640936 31 H 9.164329 5.454252 7.648490 8.190761 6.204916 32 H 9.065494 5.318420 7.630144 7.893445 5.690820 33 H 8.497270 5.392777 7.419097 7.101196 4.912808 34 H 7.326103 4.149334 5.761069 6.961185 5.739315 35 H 6.375490 4.027827 5.369913 5.562157 4.276392 36 H 5.605122 2.789126 4.055704 5.503302 4.696934 37 H 6.828735 2.289761 4.521176 6.979121 5.876223 38 H 8.007349 3.514961 5.915645 7.708108 6.134152 39 H 8.266454 3.832053 6.082631 8.135706 6.699709 40 H 1.078969 5.268642 3.448959 2.487168 4.676316 41 H 1.079610 5.114371 3.231075 2.772331 4.833891 42 H 1.077820 4.542514 2.238863 3.613869 5.389240 21 22 23 24 25 21 H 0.000000 22 H 4.071102 0.000000 23 H 3.388468 1.749227 0.000000 24 H 2.875882 1.750461 1.760820 0.000000 25 H 4.238593 3.015778 4.213664 3.521569 0.000000 26 H 3.135207 3.600682 4.335461 3.189802 1.750927 27 H 3.782886 4.239852 4.910293 4.325973 1.749250 28 H 4.829325 3.144026 3.613260 4.296685 3.059918 29 H 4.351837 4.297952 4.251198 4.905849 3.738007 30 H 4.306349 3.478638 3.031937 4.224428 4.255252 31 H 4.015712 7.230893 7.110560 6.390986 5.544496 32 H 3.338287 5.787738 5.981766 5.103080 3.862155 33 H 2.783066 6.207689 6.013673 5.072775 5.026385 34 H 4.356248 8.050611 7.305742 7.188094 7.219779 35 H 3.269988 7.234893 6.295370 6.116686 6.947486 36 H 3.892386 7.324156 6.302229 6.556445 7.088751 37 H 4.456611 6.418689 5.978808 6.371219 5.447019 38 H 4.252674 5.771084 5.799146 5.820790 4.086054 39 H 4.838998 7.247014 7.023116 7.009901 5.654518 40 H 6.461642 7.896033 6.164121 7.328363 9.684915 41 H 6.589703 7.094053 5.435590 6.896958 9.125562 42 H 6.750504 7.956443 6.337951 7.699576 9.511269 26 27 28 29 30 26 H 0.000000 27 H 1.757913 0.000000 28 H 4.234130 3.453537 0.000000 29 H 4.379865 3.246836 1.747744 0.000000 30 H 4.908982 4.331724 1.747863 1.760286 0.000000 31 H 4.250216 4.021656 6.797774 5.728974 6.799931 32 H 2.553253 2.467332 5.559507 4.848178 5.867966 33 H 3.438080 3.919886 6.520171 5.754938 6.428408 34 H 6.162409 5.774308 7.309676 5.849978 6.620102 35 H 5.738601 5.809547 7.139715 5.938567 6.288534 36 H 6.250978 5.887966 6.577765 5.137659 5.539062 37 H 5.301004 4.121474 4.465693 2.745870 3.977658 38 H 4.022734 2.574779 3.886678 2.503065 4.087050 39 H 5.211566 4.006231 5.535359 3.976592 5.409909 40 H 9.305526 9.461801 8.159860 7.586875 6.463767 41 H 9.059783 9.124283 7.234647 6.921305 5.544699 42 H 9.354946 9.188888 7.553109 6.838826 5.805622 31 32 33 34 35 31 H 0.000000 32 H 1.749148 0.000000 33 H 1.750130 1.756580 0.000000 34 H 2.977944 4.215043 3.579872 0.000000 35 H 3.463574 4.289742 3.138345 1.751138 0.000000 36 H 4.198260 4.917242 4.315216 1.749829 1.757311 37 H 4.298097 4.317126 4.920049 3.593483 4.317170 38 H 3.665585 3.163464 4.314394 4.281077 4.905628 39 H 3.103559 3.505359 4.258928 3.089377 4.255065 40 H 9.431089 9.438747 8.680397 7.496167 6.407351 41 H 9.830709 9.564001 9.086749 8.196074 7.215662 42 H 9.398971 9.407171 8.919979 7.351355 6.623401 36 37 38 39 40 36 H 0.000000 37 H 3.181339 0.000000 38 H 4.329635 1.755765 0.000000 39 H 3.584978 1.745498 1.748322 0.000000 40 H 5.831499 7.486317 8.663187 8.802256 0.000000 41 H 6.485254 7.396783 8.461160 8.906743 1.773730 42 H 5.605393 6.711667 8.054067 8.196817 1.759895 41 42 41 H 0.000000 42 H 1.765888 0.000000 Interatomic angles: C1-C2-N3=121.5771 C2-N3-C4=119.5164 N3-C4-C5=121.3938 C2-C1-C6=120.6304 C1-C6-C7=122.8713 C6-C7-Si8=107.6898 C7-Si8-C9=106.6954 C7-Si8-C10=110.3135 C9-Si8-C10=109.4417 C7-Si8-C11=111.0559 C9-Si8-C11=108.6179 C10-Si8-C11=110.6119 C6-C7-Si12=115.895 Si8-C7-Si12=116.3085 C7-Si12-C13=107.601 C7-Si12-C14=108.3964 C13-Si12-C14=108.3028 C7-Si12-C15=113.0781 C13-Si12-C15=109.9315 C14-Si12-C15=109.4046 C2-N3-C16=120.8883 C4-N3-C16=119.5904 C2-C1-H17=118.7096 C6-C1-H17=120.6578 C1-C2-H18=121.6716 N3-C2-H18=116.7505 N3-C4-H19=116.6116 C5-C4-H19=121.9941 C4-C5-H20=119.0402 C6-C7-H21=107.8829 Si8-C7-H21=102.4464 Si12-C7-H21=105.4305 Si8-C9-H22=109.9672 Si8-C9-H23=112.4522 H22-C9-H23=107.0305 Si8-C9-H24=111.9891 H22-C9-H24=107.0669 H23-C9-H24=108.0689 Si8-C10-H25=108.8968 Si8-C10-H26=112.3644 H25-C10-H26=107.187 Si8-C10-H27=113.0079 H25-C10-H27=107.1055 H26-C10-H27=107.9915 Si8-C11-H28=108.8629 Si8-C11-H29=113.417 H28-C11-H29=106.9704 Si8-C11-H30=112.1598 H28-C11-H30=106.8969 H29-C11-H30=108.2089 Si12-C13-H31=109.2856 Si12-C13-H32=113.436 H31-C13-H32=107.18 Si12-C13-H33=111.737 H31-C13-H33=107.0323 H32-C13-H33=107.878 Si12-C14-H34=109.7873 Si12-C14-H35=111.0988 H34-C14-H35=107.126 Si12-C14-H36=113.591 H34-C14-H36=107.1516 H35-C14-H36=107.8078 Si12-C15-H37=113.6156 Si12-C15-H38=112.7358 H37-C15-H38=107.7261 Si12-C15-H39=108.7574 H37-C15-H39=106.6566 H38-C15-H39=106.9768 N3-C16-H40=109.0226 N3-C16-H41=109.1886 H40-C16-H41=110.5131 N3-C16-H42=108.8458 H40-C16-H42=109.3686 H41-C16-H42=109.8727 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.381917 -0.550856 0.835979 2 6 0 -2.732247 -0.597404 1.012244 3 7 0 -3.582217 -0.184956 0.054736 4 6 0 -3.092896 0.288156 -1.108820 5 6 0 -1.753742 0.357969 -1.338305 6 6 0 -0.832849 -0.059441 -0.359712 7 6 0 0.634463 0.008434 -0.607749 8 14 0 1.278498 1.714548 0.099487 9 6 0 0.438137 3.068191 -0.904479 10 6 0 3.139615 1.845745 -0.109313 11 6 0 0.798553 1.921454 1.906919 12 14 0 1.650305 -1.565321 -0.111521 13 6 0 3.193688 -1.606538 -1.182786 14 6 0 0.614404 -3.091365 -0.506187 15 6 0 2.131905 -1.589552 1.710073 16 6 0 -5.060285 -0.227697 0.270666 17 1 0 -0.749798 -0.886907 1.627276 18 1 0 -3.167874 -0.967874 1.915190 19 1 0 -3.809848 0.599828 -1.838590 20 1 0 -1.407093 0.733812 -2.276885 21 1 0 0.787751 0.126242 -1.682360 22 1 0 0.791053 4.045184 -0.579748 23 1 0 -0.642481 3.063949 -0.784569 24 1 0 0.660220 2.985198 -1.966624 25 1 0 3.455899 2.849061 0.170451 26 1 0 3.452745 1.685331 -1.137780 27 1 0 3.687441 1.150884 0.520395 28 1 0 1.246426 2.837976 2.287338 29 1 0 1.146455 1.111664 2.541236 30 1 0 -0.276403 2.017296 2.037336 31 1 0 3.706038 -2.556176 -1.038796 32 1 0 3.903422 -0.820608 -0.947358 33 1 0 2.951783 -1.532154 -2.241057 34 1 0 1.197643 -3.990936 -0.319375 35 1 0 0.326062 -3.108504 -1.555556 36 1 0 -0.291525 -3.167624 0.088595 37 1 0 1.280287 -1.626512 2.385397 38 1 0 2.742740 -0.737138 1.994300 39 1 0 2.723019 -2.483018 1.904060 40 1 0 -5.527461 -0.690181 -0.584921 41 1 0 -5.428500 0.778242 0.405058 42 1 0 -5.266701 -0.814101 1.151132 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5648088 0.3065226 0.2444610 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1429.4681532423 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.67993371 A.U. after 12 cycles Convg = 0.4198D-08 -V/T = 2.0050 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000082671 -0.003878716 -0.000212699 2 6 -0.000002070 0.000093423 0.000118334 3 7 -0.000153402 -0.000086877 0.000026634 4 6 0.000054499 0.000062414 -0.000127072 5 6 0.000001085 0.000179621 -0.000106082 6 6 0.001235596 0.007264100 0.000387916 7 6 -0.003048183 -0.006278484 -0.000157545 8 14 0.000293357 0.000035843 -0.000075563 9 6 0.000235629 -0.000177367 -0.000126590 10 6 -0.000362335 0.000107843 -0.000074519 11 6 -0.000148698 0.000268281 -0.000083957 12 14 0.001718875 0.002394151 0.000380429 13 6 0.000082201 -0.000109676 -0.000119716 14 6 0.000240671 -0.000165600 0.000095515 15 6 -0.000023093 -0.000208490 -0.000035363 16 6 0.000009748 0.000031060 0.000009274 17 1 -0.000100924 0.000277640 -0.000049419 18 1 -0.000004140 -0.000012472 -0.000005342 19 1 0.000001620 0.000020573 0.000003457 20 1 0.000021007 0.000032529 0.000034229 21 1 -0.000214751 0.000529711 -0.000040285 22 1 0.000006702 0.000043188 -0.000066648 23 1 0.000013608 -0.000141821 -0.000020724 24 1 0.000028028 -0.000054642 -0.000018131 25 1 0.000009696 -0.000017950 -0.000003174 26 1 0.000052670 -0.000035930 0.000122878 27 1 0.000052886 0.000047543 -0.000131063 28 1 0.000041432 -0.000087101 0.000106638 29 1 0.000003073 -0.000040047 -0.000013663 30 1 -0.000044029 0.000163156 0.000123838 31 1 0.000028712 0.000014387 -0.000014849 32 1 0.000091359 -0.000000203 0.000012036 33 1 0.000026809 0.000020443 0.000040892 34 1 -0.000039716 -0.000066647 -0.000101621 35 1 -0.000038715 -0.000039965 0.000093689 36 1 -0.000098625 -0.000097554 0.000107202 37 1 -0.000102277 -0.000101273 -0.000065357 38 1 -0.000066038 0.000022076 0.000007886 39 1 0.000122377 0.000010828 -0.000011604 40 1 0.000013854 0.000011320 0.000000580 41 1 -0.000004611 0.000018493 -0.000011256 42 1 -0.000016557 -0.000047809 0.000000816 ------------------------------------------------------------------- Cartesian Forces: Max 0.007264100 RMS 0.001009986 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000056( 1) 3 N 2 -0.000151( 2) 1 -0.000486( 42) 4 C 3 0.000163( 3) 2 -0.000206( 43) 1 0.001185( 82) 0 5 C 4 0.000073( 4) 3 0.000129( 44) 2 0.000463( 83) 0 6 C 1 -0.000096( 5) 2 -0.000281( 45) 3 0.000856( 84) 0 7 C 6 0.000010( 6) 1 -0.000506( 46) 2 0.000345( 85) 0 8 Si 7 -0.000033( 7) 6 0.001223( 47) 1 0.001256( 86) 0 9 C 8 0.000302( 8) 7 0.001366( 48) 6 -0.000876( 87) 0 10 C 8 0.000083( 9) 7 -0.000389( 49) 6 -0.000283( 88) 0 11 C 8 0.000027( 10) 7 -0.001452( 50) 6 0.000318( 89) 0 12 Si 7 -0.000294( 11) 6 -0.000460( 51) 1 0.008091( 90) 0 13 C 12 0.000148( 12) 7 -0.000870( 52) 6 -0.000267( 91) 0 14 C 12 -0.000206( 13) 7 -0.000948( 53) 6 -0.000946( 92) 0 15 C 12 0.000177( 14) 7 -0.000226( 54) 6 -0.000799( 93) 0 16 C 3 -0.000001( 15) 2 0.000011( 55) 1 0.000045( 94) 0 17 H 1 0.000111( 16) 2 -0.000009( 56) 3 0.000492( 95) 0 18 H 2 0.000001( 17) 1 -0.000013( 57) 6 0.000021( 96) 0 19 H 4 0.000003( 18) 3 -0.000004( 58) 2 -0.000037( 97) 0 20 H 5 0.000004( 19) 4 -0.000081( 59) 3 -0.000057( 98) 0 21 H 7 -0.000042( 20) 6 0.000102( 60) 1 -0.001118( 99) 0 22 H 9 -0.000020( 21) 8 -0.000067( 61) 7 0.000135( 100) 0 23 H 9 -0.000017( 22) 8 0.000166( 62) 7 0.000224( 101) 0 24 H 9 0.000005( 23) 8 0.000087( 63) 7 -0.000091( 102) 0 25 H 10 0.000019( 24) 8 -0.000005( 64) 7 -0.000016( 103) 0 26 H 10 -0.000027( 25) 8 -0.000247( 65) 7 0.000119( 104) 0 27 H 10 0.000025( 26) 8 0.000265( 66) 7 0.000132( 105) 0 28 H 11 0.000036( 27) 8 0.000077( 67) 7 0.000261( 106) 0 29 H 11 -0.000018( 28) 8 0.000041( 68) 7 0.000062( 107) 0 30 H 11 0.000103( 29) 8 -0.000073( 69) 7 0.000341( 108) 0 31 H 13 0.000002( 30) 12 0.000059( 70) 7 0.000039( 109) 0 32 H 13 -0.000008( 31) 12 0.000066( 71) 7 -0.000162( 110) 0 33 H 13 0.000036( 32) 12 -0.000075( 72) 7 -0.000028( 111) 0 34 H 14 0.000025( 33) 12 -0.000257( 73) 7 0.000018( 112) 0 35 H 14 -0.000038( 34) 12 0.000073( 74) 7 -0.000184( 113) 0 36 H 14 0.000150( 35) 12 -0.000177( 75) 7 -0.000051( 114) 0 37 H 15 0.000012( 36) 12 0.000302( 76) 7 -0.000108( 115) 0 38 H 15 -0.000022( 37) 12 0.000134( 77) 7 -0.000023( 116) 0 39 H 15 -0.000054( 38) 12 -0.000213( 78) 7 0.000078( 117) 0 40 H 16 0.000017( 39) 3 -0.000011( 79) 2 -0.000006( 118) 0 41 H 16 -0.000022( 40) 3 -0.000009( 80) 2 0.000002( 119) 0 42 H 16 0.000006( 41) 3 -0.000001( 81) 2 0.000097( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.008091287 RMS 0.000831705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 3 out of a maximum of 130 on scan point 23 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 3 Trust test= 9.98D-01 RLast= 2.01D-01 DXMaxT set to 9.44D-01 Eigenvalues --- 0.00058 0.00281 0.00307 0.00461 0.00733 Eigenvalues --- 0.00840 0.01805 0.03616 0.03775 0.04208 Eigenvalues --- 0.05586 0.07008 0.07870 0.07974 0.08152 Eigenvalues --- 0.08171 0.08316 0.08400 0.08739 0.08883 Eigenvalues --- 0.09199 0.09235 0.09479 0.09972 0.10146 Eigenvalues --- 0.10858 0.11760 0.13019 0.13612 0.16384 Eigenvalues --- 0.17408 0.17805 0.18323 0.18537 0.18759 Eigenvalues --- 0.18968 0.19575 0.19928 0.20058 0.20268 Eigenvalues --- 0.20684 0.21818 0.22046 0.23002 0.23283 Eigenvalues --- 0.24075 0.24536 0.27084 0.28429 0.29493 Eigenvalues --- 0.29990 0.30208 0.30393 0.30751 0.31230 Eigenvalues --- 0.31699 0.31769 0.32049 0.32509 0.32725 Eigenvalues --- 0.33169 0.33332 0.33421 0.33733 0.33935 Eigenvalues --- 0.34119 0.34214 0.34762 0.35121 0.35188 Eigenvalues --- 0.35685 0.36400 0.36584 0.37467 0.37621 Eigenvalues --- 0.38192 0.38397 0.38413 0.38429 0.38467 Eigenvalues --- 0.38501 0.38529 0.38567 0.38627 0.38641 Eigenvalues --- 0.38700 0.38871 0.39138 0.39290 0.39426 Eigenvalues --- 0.39575 0.39937 0.40214 0.40626 0.40823 Eigenvalues --- 0.41177 0.41256 0.41309 0.41364 0.41609 Eigenvalues --- 0.43460 0.44814 0.46926 0.47281 0.49142 Eigenvalues --- 0.51216 0.51790 0.54078 0.56288 0.58146 Eigenvalues --- 0.61627 0.68685 0.74331 0.79128 0.83950 Eigenvalues --- 1.15813 2.15778 3.50433 24.157791000.00000 RFO step: Lambda=-8.13892109D-05. Quartic linear search produced a step of 0.01543. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57491 -0.00006 -0.00002 -0.00002 -0.00004 2.57487 r2 2.54193 -0.00015 0.00001 0.00019 0.00020 2.54214 r3 2.54737 0.00016 -0.00002 0.00016 0.00014 2.54751 r4 2.57091 0.00007 0.00001 0.00013 0.00013 2.57104 r5 2.65413 -0.00010 0.00004 -0.00005 -0.00001 2.65412 r6 2.81508 0.00001 -0.00002 0.00064 0.00063 2.81571 r7 3.69623 -0.00003 -0.00005 -0.00160 -0.00165 3.69458 r8 3.55876 0.00030 0.00000 0.00127 0.00127 3.56003 r9 3.54774 0.00008 0.00001 0.00118 0.00119 3.54893 r10 3.55548 0.00003 0.00000 -0.00003 -0.00003 3.55545 r11 3.66182 -0.00029 0.00012 0.00115 0.00127 3.66309 r12 3.55115 0.00015 -0.00001 0.00050 0.00049 3.55164 r13 3.56436 -0.00021 -0.00001 -0.00030 -0.00031 3.56405 r14 3.56088 0.00018 -0.00001 0.00066 0.00065 3.56154 r15 2.82395 0.00000 0.00000 -0.00001 -0.00001 2.82394 r16 2.01649 0.00011 0.00000 0.00018 0.00018 2.01667 r17 2.01974 0.00000 0.00000 0.00008 0.00008 2.01982 r18 2.02097 0.00000 0.00000 -0.00008 -0.00008 2.02089 r19 2.01976 0.00000 -0.00002 0.00007 0.00005 2.01981 r20 2.06332 -0.00004 -0.00002 -0.00008 -0.00010 2.06322 r21 2.05669 -0.00002 0.00000 -0.00008 -0.00008 2.05661 r22 2.05462 -0.00002 0.00001 0.00019 0.00020 2.05482 r23 2.05656 0.00001 0.00000 0.00002 0.00002 2.05658 r24 2.05707 0.00002 -0.00001 0.00005 0.00005 2.05711 r25 2.05410 -0.00003 0.00000 0.00010 0.00010 2.05419 r26 2.05231 0.00003 0.00002 -0.00023 -0.00021 2.05211 r27 2.05739 0.00004 0.00001 0.00005 0.00006 2.05745 r28 2.05203 -0.00002 -0.00002 -0.00023 -0.00025 2.05179 r29 2.05427 0.00010 -0.00001 0.00023 0.00022 2.05449 r30 2.05715 0.00000 -0.00001 -0.00008 -0.00008 2.05707 r31 2.05001 -0.00001 0.00001 -0.00025 -0.00023 2.04978 r32 2.05623 0.00004 0.00000 0.00030 0.00030 2.05653 r33 2.05650 0.00002 0.00000 0.00026 0.00026 2.05676 r34 2.05677 -0.00004 0.00001 -0.00026 -0.00025 2.05652 r35 2.05302 0.00015 -0.00001 0.00007 0.00005 2.05307 r36 2.05510 0.00001 -0.00001 0.00009 0.00008 2.05518 r37 2.05321 -0.00002 0.00001 -0.00052 -0.00051 2.05271 r38 2.05740 -0.00005 0.00000 -0.00010 -0.00010 2.05729 r39 2.03896 0.00002 0.00000 -0.00039 -0.00039 2.03857 r40 2.04017 -0.00002 0.00000 0.00019 0.00020 2.04036 r41 2.03679 0.00001 0.00000 0.00019 0.00019 2.03698 a1 2.12192 -0.00049 0.00000 -0.00021 -0.00021 2.12171 a2 2.08595 -0.00021 -0.00001 0.00006 0.00005 2.08601 a3 2.11872 0.00013 0.00001 0.00022 0.00023 2.11895 a4 2.10540 -0.00028 0.00002 -0.00017 -0.00015 2.10524 a5 2.14451 -0.00051 -0.00006 -0.00119 -0.00124 2.14326 a6 1.87954 0.00122 0.00035 0.00175 0.00210 1.88164 a7 1.86219 0.00137 -0.00006 0.00360 0.00354 1.86573 a8 1.92533 -0.00039 -0.00029 -0.00166 -0.00195 1.92338 a9 1.93829 -0.00145 0.00034 -0.00332 -0.00297 1.93532 a10 2.02275 -0.00046 -0.00002 -0.00324 -0.00326 2.01949 a11 1.87799 -0.00087 -0.00002 -0.00479 -0.00482 1.87318 a12 1.89187 -0.00095 0.00020 0.00128 0.00148 1.89336 a13 1.97359 -0.00023 -0.00012 0.00044 0.00031 1.97390 a14 2.10990 0.00001 0.00000 -0.00138 -0.00139 2.10851 a15 2.07187 -0.00001 -0.00001 -0.00001 -0.00002 2.07185 a16 2.12357 -0.00001 0.00001 0.00025 0.00025 2.12382 a17 2.03526 0.00000 0.00000 -0.00002 -0.00002 2.03524 a18 2.07764 -0.00008 -0.00003 -0.00009 -0.00012 2.07752 a19 1.88291 0.00010 0.00006 0.00011 0.00017 1.88308 a20 1.91929 -0.00007 0.00007 -0.00115 -0.00109 1.91820 a21 1.96266 0.00017 0.00000 0.00074 0.00074 1.96340 a22 1.95458 0.00009 -0.00005 0.00023 0.00018 1.95476 a23 1.90061 0.00000 0.00008 0.00039 0.00047 1.90108 a24 1.96113 -0.00025 0.00005 -0.00410 -0.00406 1.95707 a25 1.97236 0.00027 -0.00012 0.00407 0.00395 1.97631 a26 1.90002 0.00008 -0.00015 0.00163 0.00148 1.90149 a27 1.97950 0.00004 0.00008 -0.00145 -0.00137 1.97813 a28 1.95756 -0.00007 0.00007 0.00008 0.00015 1.95771 a29 1.90739 0.00006 0.00001 0.00312 0.00313 1.91053 a30 1.97983 0.00007 -0.00011 0.00066 0.00055 1.98038 a31 1.95018 -0.00008 0.00008 -0.00378 -0.00370 1.94648 a32 1.91615 -0.00026 -0.00002 -0.00334 -0.00336 1.91279 a33 1.93904 0.00007 0.00002 0.00244 0.00246 1.94150 a34 1.98254 -0.00018 0.00000 0.00056 0.00056 1.98309 a35 1.98297 0.00030 -0.00005 0.00040 0.00036 1.98332 a36 1.96761 0.00013 0.00002 0.00083 0.00085 1.96846 a37 1.89817 -0.00021 0.00002 -0.00036 -0.00035 1.89783 a38 1.90280 -0.00001 0.00000 -0.00078 -0.00079 1.90202 a39 1.90570 -0.00001 0.00001 0.00044 0.00045 1.90615 a40 1.89972 0.00000 0.00000 0.00035 0.00035 1.90006 d1 -0.00125 0.00119 -0.00001 0.00037 0.00035 -0.00089 d2 0.00045 0.00046 0.00001 0.00001 0.00002 0.00047 d3 0.00594 0.00086 -0.00002 0.00023 0.00021 0.00615 d4 3.14635 0.00035 -0.00001 0.00114 0.00113 3.14748 d6 5.17262 -0.00088 0.00055 -0.00750 -0.00696 5.16566 d7 3.09938 -0.00028 0.00064 -0.00475 -0.00411 3.09528 d8 0.95249 0.00032 0.00064 -0.00360 -0.00295 0.94954 d10 2.68817 -0.00027 -0.00063 -0.01526 -0.01589 2.67227 d11 0.64756 -0.00095 -0.00084 -0.01410 -0.01493 0.63263 d12 4.81041 -0.00080 -0.00085 -0.01131 -0.01216 4.79825 d13 3.15436 0.00005 0.00005 0.01172 0.01178 3.16614 d14 3.13821 0.00049 -0.00005 0.00514 0.00510 3.14330 d15 3.14180 0.00002 0.00001 -0.00089 -0.00088 3.14092 d16 3.13777 -0.00004 0.00002 0.00011 0.00013 3.13790 d17 3.13497 -0.00006 -0.00004 0.00019 0.00015 3.13512 d18 9.12575 -0.00112 0.00016 -0.00461 -0.00446 9.12129 d19 3.18112 0.00014 -0.00087 0.01711 0.01624 3.19737 d20 1.10132 0.00022 -0.00091 0.01689 0.01597 1.11730 d21 5.25653 -0.00009 -0.00082 0.01559 0.01477 5.27130 d22 3.01470 -0.00002 -0.00063 -0.00146 -0.00210 3.01261 d23 0.94488 0.00012 -0.00074 0.00209 0.00135 0.94623 d24 5.08971 0.00013 -0.00067 0.00236 0.00169 5.09139 d25 3.05677 0.00026 -0.00035 0.01808 0.01773 3.07450 d26 0.98064 0.00006 -0.00027 0.01728 0.01701 0.99765 d27 5.11775 0.00034 -0.00044 0.01894 0.01850 5.13624 d28 3.29437 0.00004 -0.00007 -0.02664 -0.02671 3.26766 d29 1.20833 -0.00016 0.00000 -0.03014 -0.03014 1.17819 d30 5.35853 -0.00003 0.00002 -0.02688 -0.02686 5.33168 d31 3.05376 0.00002 0.00038 -0.01532 -0.01494 3.03882 d32 0.98885 -0.00018 0.00039 -0.01522 -0.01483 0.97402 d33 5.14712 -0.00005 0.00036 -0.01809 -0.01772 5.12939 d34 1.10189 -0.00011 0.00016 -0.01870 -0.01854 1.08335 d35 -1.04351 -0.00002 0.00017 -0.01838 -0.01821 -1.06173 d36 3.17204 0.00008 0.00015 -0.01818 -0.01803 3.15401 d37 -2.29793 -0.00001 -0.00069 -0.12124 -0.12193 -2.41986 d38 1.87642 0.00000 -0.00069 -0.12047 -0.12116 1.75526 d39 -0.21694 0.00010 -0.00071 -0.12388 -0.12460 -0.34153 d5 11.04412 0.00126 0.00027 0.00079 0.00107 11.04519 d9 7.06858 0.00809 0.00000 0.00000 0.00000 7.06858 Item Value Threshold Converged? Maximum Force 0.001452 0.002500 YES RMS Force 0.000384 0.001667 YES Maximum Displacement 0.124596 0.010000 NO RMS Displacement 0.020799 0.006667 NO Predicted change in Energy=-4.224485D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.362560( 1) 3 3 N 2 1.345240( 2) 1 121.565( 42) 4 4 C 3 1.348086( 3) 2 119.519( 43) 1 -0.051( 82) 0 5 5 C 4 1.360537( 4) 3 121.407( 44) 2 0.027( 83) 0 6 6 C 1 1.404501( 5) 2 120.622( 45) 3 0.352( 84) 0 7 7 C 6 1.490008( 6) 1 122.800( 46) 2 180.338( 85) 0 8 8 Si 7 1.955087( 7) 6 107.810( 47) 1 632.843( 86) 0 9 9 C 8 1.883887( 8) 7 106.898( 48) 6 295.971( 87) 0 10 10 C 8 1.878010( 9) 7 110.202( 49) 6 177.346( 88) 0 11 11 C 8 1.881464( 10) 7 110.886( 50) 6 54.405( 89) 0 12 12 Si 7 1.938422( 11) 6 115.708( 51) 1 405.000( 90) 0 13 13 C 12 1.879447( 12) 7 107.325( 52) 6 153.110( 91) 0 14 14 C 12 1.886014( 13) 7 108.481( 53) 6 36.247( 92) 0 15 15 C 12 1.884683( 14) 7 113.096( 54) 6 274.920( 93) 0 16 16 C 3 1.494365( 15) 2 120.809( 55) 1 181.406( 94) 0 17 17 H 1 1.067175( 16) 2 118.708( 56) 3 180.098( 95) 0 18 18 H 2 1.068840( 17) 1 121.686( 57) 6 179.961( 96) 0 19 19 H 4 1.069407( 18) 3 116.611( 58) 2 179.789( 97) 0 20 20 H 5 1.068838( 19) 4 119.033( 59) 3 179.629( 98) 0 21 21 H 7 1.091812( 20) 6 107.893( 60) 1 522.612( 99) 0 22 22 H 9 1.088310( 21) 8 109.905( 61) 7 183.196(100) 0 23 23 H 9 1.087365( 22) 8 112.495( 62) 7 64.016(101) 0 24 24 H 9 1.088295( 23) 8 112.000( 63) 7 302.024(102) 0 25 25 H 10 1.088577( 24) 8 108.924( 64) 7 172.610(103) 0 26 26 H 10 1.087032( 25) 8 112.132( 65) 7 54.215(104) 0 27 27 H 10 1.085927( 26) 8 113.234( 66) 7 291.715(105) 0 28 28 H 11 1.088757( 27) 8 108.947( 67) 7 176.156(106) 0 29 29 H 11 1.085759( 28) 8 113.339( 68) 7 57.161(107) 0 30 30 H 11 1.087188( 29) 8 112.168( 69) 7 294.285(108) 0 31 31 H 13 1.088557( 30) 12 109.465( 70) 7 187.223(109) 0 32 32 H 13 1.084698( 31) 12 113.468( 71) 7 67.505(110) 0 33 33 H 13 1.088270( 32) 12 111.525( 72) 7 305.482(111) 0 34 34 H 14 1.088389( 33) 12 109.595( 73) 7 174.112(112) 0 35 35 H 14 1.088264( 34) 12 111.240( 74) 7 55.807(113) 0 36 36 H 14 1.086438( 35) 12 113.623( 75) 7 293.893(114) 0 37 37 H 15 1.087553( 36) 12 113.636( 76) 7 62.072(115) 0 38 38 H 15 1.086246( 37) 12 112.784( 77) 7 -60.832(116) 0 39 39 H 15 1.088673( 38) 12 108.737( 78) 7 180.712(117) 0 40 40 H 16 1.078763( 39) 3 108.978( 79) 2 -138.648(118) 0 41 41 H 16 1.079714( 40) 3 109.214( 80) 2 100.569(119) 0 42 42 H 16 1.077923( 41) 3 108.866( 81) 2 -19.568(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.362560 3 7 0 1.146205 0.000000 2.066751 4 6 0 2.326230 -0.001050 1.414925 5 6 0 2.385376 -0.001567 0.055675 6 6 0 1.208621 -0.007433 -0.715403 7 6 0 1.265316 -0.000403 -2.204316 8 14 0 1.178816 -1.855720 -2.814794 9 6 0 2.728374 -2.715400 -2.175377 10 6 0 1.164108 -1.920879 -4.691615 11 6 0 -0.332174 -2.725023 -2.106892 12 14 0 0.074565 1.250019 -3.085244 13 6 0 0.850191 1.690872 -4.739443 14 6 0 -0.026129 2.816982 -2.040477 15 6 0 -1.661414 0.562449 -3.341480 16 6 0 1.126683 -0.031498 3.560656 17 1 0 -0.935992 0.001600 -0.512620 18 1 0 -0.909496 0.006205 1.923986 19 1 0 3.207831 0.002527 2.020233 20 1 0 3.341552 0.003647 -0.421938 21 1 0 2.271683 0.302409 -2.500257 22 1 0 2.758300 -3.741745 -2.536124 23 1 0 2.762409 -2.757967 -1.089379 24 1 0 3.637531 -2.228722 -2.523178 25 1 0 1.248465 -2.958582 -5.009510 26 1 0 2.002982 -1.383582 -5.126632 27 1 0 0.250988 -1.525867 -5.126833 28 1 0 -0.386933 -3.731046 -2.519579 29 1 0 -1.267126 -2.230236 -2.351682 30 1 0 -0.276477 -2.829654 -1.026185 31 1 0 0.275961 2.487921 -5.208407 32 1 0 0.878340 0.861568 -5.438036 33 1 0 1.866993 2.059296 -4.618161 34 1 0 -0.606515 3.571164 -2.568636 35 1 0 0.961997 3.237612 -1.864419 36 1 0 -0.500663 2.666614 -1.074788 37 1 0 -2.177296 0.324198 -2.414186 38 1 0 -1.673658 -0.327802 -3.963761 39 1 0 -2.263516 1.313532 -3.849965 40 1 0 1.879085 0.644514 3.935660 41 1 0 1.321893 -1.038605 3.897418 42 1 0 0.156798 0.290607 3.903425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362560 0.000000 3 N 2.363312 1.345240 0.000000 4 C 2.722749 2.326819 1.348086 0.000000 5 C 2.386026 2.719921 2.362196 1.360537 0.000000 6 C 1.404501 2.403904 2.782864 2.405700 1.406893 7 C 2.541659 3.784657 4.272727 3.771531 2.522319 8 Si 3.571606 4.720550 5.222474 4.758874 3.623984 9 C 4.421503 5.228233 5.279423 4.518815 3.529891 10 C 5.201556 6.457397 7.026067 6.505852 5.264221 11 C 3.460503 4.424160 5.199101 5.185590 4.413501 12 Si 3.329691 4.620722 5.408698 5.185238 4.095325 13 C 5.103351 6.388765 7.019327 6.551148 5.311713 14 C 3.478451 4.417775 5.116549 5.041300 4.260684 15 C 3.773875 5.020422 6.119480 6.232353 5.313688 16 C 3.734793 2.470229 1.494365 2.458455 3.724258 17 H 1.067175 2.095802 3.314921 3.789133 3.369637 18 H 2.128131 1.068840 2.060662 3.275533 3.787721 19 H 3.790980 3.274557 2.062152 1.069407 2.129774 20 H 3.368088 3.788195 3.318604 2.098802 1.068838 21 H 3.391649 4.491476 4.713355 3.927304 2.576454 22 H 5.295357 6.067011 6.147029 5.458047 4.565680 23 H 4.052657 4.609696 4.492177 3.749985 3.008496 24 H 4.956335 5.770424 5.678147 4.710700 3.630233 25 H 5.950383 7.135486 7.670537 7.154156 5.974329 26 H 5.675262 6.930791 7.375170 6.693868 5.377035 27 H 5.354968 6.671094 7.407924 7.030384 5.808399 28 H 4.518706 5.398280 6.107834 6.062545 5.312876 29 H 3.479938 4.513885 5.506421 5.662933 4.909492 30 H 3.022654 3.713419 4.426874 4.553472 4.031620 31 H 5.778704 7.031609 7.737894 7.366622 6.193363 32 H 5.575484 6.910998 7.558828 7.057165 5.761686 33 H 5.390155 6.595103 7.031947 6.391717 5.134259 34 H 4.440605 5.345595 6.108360 6.101678 5.348162 35 H 3.857931 4.671292 5.096093 4.806679 4.025549 36 H 2.918333 3.647213 4.437598 4.615889 4.089787 37 H 3.267112 4.371446 5.588342 5.920273 5.198492 38 H 4.315089 5.592700 6.665295 6.710897 5.721718 39 H 4.655223 5.832606 6.954070 7.107247 6.212544 40 H 4.408603 3.250723 2.108396 2.640227 3.965859 41 H 4.244522 3.041645 2.112087 2.871930 4.118912 42 H 3.917367 2.562231 2.106360 3.314231 4.456131 6 7 8 9 10 6 C 0.000000 7 C 1.490008 0.000000 8 Si 2.797229 1.955087 0.000000 9 C 3.431364 3.084248 1.883887 0.000000 10 C 4.412881 3.144063 1.878010 3.067514 0.000000 11 C 3.419881 3.159908 1.881464 3.061329 3.092945 12 Si 2.912630 1.938422 3.307285 4.857480 3.717813 13 C 4.382420 3.075648 4.048529 5.432977 3.625683 14 C 3.355257 3.103600 4.887290 6.181645 5.558105 15 C 3.931684 3.189935 3.767207 5.601279 3.996668 16 C 4.276912 5.766722 6.631505 6.532291 8.465881 17 H 2.154198 2.776255 3.636215 4.855351 5.056714 18 H 3.384225 4.666125 5.503076 6.119314 7.195809 19 H 3.388310 4.649751 5.563044 5.021966 7.274971 20 H 2.153054 2.736356 3.722960 3.292986 5.164805 21 H 2.100430 1.091812 2.439429 3.069411 3.312368 22 H 4.434142 4.041874 2.475786 1.088310 3.240856 23 H 3.181124 3.329945 2.509755 1.087365 4.028820 24 H 3.755233 3.270242 2.503886 1.088295 3.303741 25 H 5.210587 4.076791 2.457221 3.206490 1.088577 26 H 4.688682 3.316214 2.499353 3.318108 1.087032 27 H 4.762711 3.449204 2.513005 4.032806 1.085927 28 H 4.434652 4.092312 2.460807 3.294716 3.224930 29 H 3.707774 3.377445 2.517413 4.028708 3.388494 30 H 3.204221 3.430711 2.503108 3.219135 4.041849 31 H 5.223383 4.024320 5.041007 6.502934 4.526964 32 H 4.813264 3.368931 3.788844 5.182882 2.894964 33 H 4.465012 3.229709 4.364982 5.432024 4.042429 34 H 4.419904 4.048775 5.718311 7.127204 6.148552 35 H 3.451286 3.269904 5.185774 6.217325 5.885909 36 H 3.193954 3.392270 5.128331 6.372131 6.074372 37 H 3.802667 3.464244 4.021943 5.775966 4.625153 38 H 4.354538 3.440989 3.433842 5.317596 3.334754 39 H 4.860675 4.109408 4.792222 6.629894 4.787316 40 H 4.744149 6.204187 7.232578 7.025318 9.028971 41 H 4.728030 6.189686 6.763278 6.455128 8.635670 42 H 4.746444 6.214338 7.126409 7.252649 8.931969 11 12 13 14 15 11 C 0.000000 12 Si 4.113827 0.000000 13 C 5.275267 1.879447 0.000000 14 C 5.550847 1.886014 3.052946 0.000000 15 C 3.754805 1.884683 3.088009 3.074034 0.000000 16 C 6.442394 6.849615 8.481430 6.388701 7.467646 17 H 3.215707 3.032849 4.889798 3.329951 2.973758 18 H 4.903150 5.254316 7.094779 4.939410 5.347889 19 H 6.083118 6.118782 7.355419 5.905000 7.264366 20 H 4.876574 4.395435 5.262553 4.677157 5.819420 21 H 4.012500 2.463230 2.993731 3.437211 4.030450 22 H 3.281615 5.694004 6.165130 7.142522 6.221620 23 H 3.257739 5.222254 6.063968 6.305600 5.972213 24 H 4.022209 5.011216 5.295688 6.254161 6.044755 25 H 3.313331 4.774219 4.674289 6.617922 4.862857 26 H 4.046141 3.849924 3.306223 5.593424 4.516813 27 H 3.301227 3.450327 3.294924 5.335047 3.347511 28 H 1.088757 5.034280 5.987943 6.575439 4.553451 29 H 1.085759 3.801372 5.055642 5.206854 2.989022 30 H 1.087188 4.583305 5.957585 5.742470 4.334166 31 H 6.096230 2.465925 1.088557 3.199269 3.308517 32 H 5.042371 2.516462 1.084698 4.023073 3.306867 33 H 5.833740 2.493503 1.088270 3.286708 4.039817 34 H 6.319055 2.473554 3.220232 1.088389 3.280620 35 H 6.106283 2.495691 3.266599 1.088264 4.027467 36 H 5.492120 2.525780 4.025739 1.086438 3.303444 37 H 3.577241 2.525538 4.054663 3.313782 1.087553 38 H 3.315753 2.513483 3.323634 4.037702 1.086246 39 H 4.803989 2.460783 3.260173 3.246615 1.088673 40 H 7.263325 7.274341 8.798347 6.638048 8.093123 41 H 6.452261 7.453268 9.070166 7.207032 7.991566 42 H 6.742182 7.054696 8.782978 6.461115 7.474519 16 17 18 19 20 16 C 0.000000 17 H 4.565884 0.000000 18 H 2.612687 2.436754 0.000000 19 H 2.589448 4.856605 4.118454 0.000000 20 H 4.557185 4.278506 4.855386 2.445829 0.000000 21 H 6.177150 3.785547 5.457249 4.626136 2.356542 22 H 7.321123 5.635158 6.884217 5.914561 4.340268 23 H 5.633122 4.650380 5.495808 4.181915 2.899551 24 H 6.938673 5.471178 6.741485 5.079930 3.079981 25 H 9.057063 5.810039 7.843476 7.875568 5.848216 26 H 8.835441 5.643174 7.754048 7.379068 5.084321 27 H 8.858468 5.003303 7.308079 7.884127 5.833270 28 H 7.276466 4.273406 5.829699 6.889978 5.678876 29 H 6.746889 2.910824 4.838482 6.642599 5.473031 30 H 5.553165 2.952068 4.140811 5.426077 4.634959 31 H 9.163388 5.449866 7.644296 8.186958 6.203206 32 H 9.046309 5.318935 7.624131 7.860678 5.653732 33 H 8.474227 5.380177 7.397550 7.077882 4.899827 34 H 7.317880 4.132499 5.743203 6.952851 5.737833 35 H 6.336058 3.987668 5.319444 5.531733 4.266329 36 H 5.604945 2.758232 4.029586 5.516290 4.720194 37 H 6.836778 2.293657 4.530803 6.983348 5.876181 38 H 8.034087 3.544437 5.946517 7.729569 6.148716 39 H 8.259531 3.823788 6.072971 8.131027 6.699549 40 H 1.078763 5.303319 3.497207 2.417970 4.640925 41 H 1.079714 5.062460 3.156764 2.857367 4.880794 42 H 1.077923 4.558417 2.266285 3.596972 5.379012 21 22 23 24 25 21 H 0.000000 22 H 4.073483 0.000000 23 H 3.405479 1.749545 0.000000 24 H 2.876228 1.749986 1.761170 0.000000 25 H 4.239975 3.001764 4.207101 3.524511 0.000000 26 H 3.132509 3.583598 4.331868 3.188101 1.750326 27 H 3.784799 4.231844 4.911857 4.329168 1.749685 28 H 4.830877 3.145295 3.593148 4.295731 3.077496 29 H 4.354255 4.303805 4.255474 4.907655 3.731318 30 H 4.298352 3.510228 3.040388 4.233387 4.267195 31 H 4.011664 7.218854 7.118157 6.384147 5.536219 32 H 3.299183 5.757242 5.963352 5.065513 3.861887 33 H 2.781356 6.227470 6.038219 5.090270 5.070979 34 H 4.355854 8.049950 7.320912 7.186980 7.213626 35 H 3.276429 7.238047 6.307863 6.121540 6.954602 36 H 3.912459 7.336445 6.330398 6.571667 7.084089 37 H 4.449866 6.395849 5.971226 6.351496 5.408160 38 H 4.254965 5.773683 5.817772 5.822157 4.068587 39 H 4.838606 7.245733 7.032628 7.009299 5.650620 40 H 6.456950 7.867419 6.132550 7.284519 9.664164 41 H 6.605352 7.124654 5.468038 6.928392 9.111809 42 H 6.743888 8.030907 6.403991 7.730701 9.549313 26 27 28 29 30 26 H 0.000000 27 H 1.757763 0.000000 28 H 4.244881 3.473835 0.000000 29 H 4.371588 3.240721 1.747959 0.000000 30 H 4.909249 4.335135 1.747837 1.760009 0.000000 31 H 4.240027 4.014695 6.807700 5.727391 6.787693 32 H 2.530314 2.488024 5.586628 4.867017 5.867125 33 H 3.482879 3.965301 6.558375 5.775787 6.434173 34 H 6.156487 5.767097 7.305676 5.842921 6.592310 35 H 5.751619 5.817182 7.128187 5.924844 6.248853 36 H 6.252181 5.878856 6.559757 5.118307 5.501053 37 H 5.267695 4.083841 4.434130 2.712462 3.935282 38 H 3.998078 2.548011 3.914511 2.526524 4.103746 39 H 5.206468 4.001913 5.544299 3.974410 5.393333 40 H 9.287286 9.459918 8.120991 7.595625 6.429324 41 H 9.056289 9.100625 7.165694 6.868352 5.477637 42 H 9.367670 9.211624 7.597652 6.892646 5.850197 31 32 33 34 35 31 H 0.000000 32 H 1.749462 0.000000 33 H 1.750284 1.756184 0.000000 34 H 2.986733 4.216654 3.550287 0.000000 35 H 3.494988 4.292240 3.128984 1.751403 0.000000 36 H 4.209737 4.919124 4.304663 1.749571 1.757535 37 H 4.302074 4.332361 4.921823 3.610263 4.318031 38 H 3.643962 3.178173 4.320033 4.276343 4.905720 39 H 3.110225 3.549296 4.267012 3.079669 4.248342 40 H 9.464784 9.429464 8.670041 7.553103 6.419200 41 H 9.820714 9.537196 9.077952 8.171817 7.184311 42 H 9.373787 9.386667 8.869636 7.296045 6.526960 36 37 38 39 40 36 H 0.000000 37 H 3.176791 0.000000 38 H 4.323033 1.754975 0.000000 39 H 3.555290 1.745759 1.747815 0.000000 40 H 5.903955 7.541710 8.715977 8.844472 0.000000 41 H 6.463219 7.344243 8.442553 8.854922 1.773363 42 H 5.555202 6.735082 8.100964 8.186534 1.758568 41 42 41 H 0.000000 42 H 1.767565 0.000000 Interatomic angles: C1-C2-N3=121.5652 C2-N3-C4=119.5193 N3-C4-C5=121.4071 C2-C1-C6=120.6215 C1-C6-C7=122.8 C6-C7-Si8=107.81 C7-Si8-C9=106.8982 C7-Si8-C10=110.2016 C9-Si8-C10=109.2571 C7-Si8-C11=110.8857 C9-Si8-C11=108.7853 C10-Si8-C11=110.7133 C6-C7-Si12=115.7085 Si8-C7-Si12=116.3 C7-Si12-C13=107.3251 C7-Si12-C14=108.4813 C13-Si12-C14=108.3435 C7-Si12-C15=113.0959 C13-Si12-C15=110.2452 C14-Si12-C15=109.2227 C2-N3-C16=120.8089 C4-N3-C16=119.6559 C2-C1-H17=118.7084 C6-C1-H17=120.6696 C1-C2-H18=121.6861 N3-C2-H18=116.7476 N3-C4-H19=116.6107 C5-C4-H19=121.9818 C4-C5-H20=119.0334 C6-C7-H21=107.8928 Si8-C7-H21=102.6702 Si12-C7-H21=105.3148 Si8-C9-H22=109.905 Si8-C9-H23=112.4946 H22-C9-H23=107.0544 Si8-C9-H24=111.9996 H22-C9-H24=107.0272 H23-C9-H24=108.0917 Si8-C10-H25=108.9238 Si8-C10-H26=112.132 H25-C10-H26=107.1283 Si8-C10-H27=113.2342 H25-C10-H27=107.1502 H26-C10-H27=107.9822 Si8-C11-H28=108.9475 Si8-C11-H29=113.3388 H28-C11-H29=106.9963 Si8-C11-H30=112.1685 H28-C11-H30=106.884 H29-C11-H30=108.1848 Si12-C13-H31=109.4651 Si12-C13-H32=113.4676 H31-C13-H32=107.2196 Si12-C13-H33=111.525 H31-C13-H33=107.0378 H32-C13-H33=107.84 Si12-C14-H34=109.5949 Si12-C14-H35=111.2397 H34-C14-H35=107.1492 Si12-C14-H36=113.6229 H34-C14-H36=107.117 H35-C14-H36=107.8355 Si12-C15-H37=113.6359 Si12-C15-H38=112.7843 H37-C15-H38=107.6719 Si12-C15-H39=108.7375 H37-C15-H39=106.6805 H38-C15-H39=106.9549 N3-C16-H40=108.9775 N3-C16-H41=109.2143 H40-C16-H41=110.4867 N3-C16-H42=108.8656 H40-C16-H42=109.2544 H41-C16-H42=110.0123 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.381678 -0.548591 0.833250 2 6 0 -2.732011 -0.595783 1.009164 3 7 0 -3.581760 -0.182578 0.051636 4 6 0 -3.092125 0.291473 -1.111492 5 6 0 -1.752900 0.361608 -1.340882 6 6 0 -0.832712 -0.055525 -0.361800 7 6 0 0.635202 0.011194 -0.608577 8 14 0 1.284333 1.712895 0.102202 9 6 0 0.460469 3.076339 -0.903431 10 6 0 3.147409 1.832464 -0.101699 11 6 0 0.798306 1.914410 1.908601 12 14 0 1.643987 -1.567793 -0.111958 13 6 0 3.172804 -1.621559 -1.203814 14 6 0 0.594346 -3.089676 -0.485019 15 6 0 2.140057 -1.586630 1.706171 16 6 0 -5.059117 -0.212680 0.274426 17 1 0 -0.749663 -0.889655 1.622614 18 1 0 -3.167994 -0.968183 1.911193 19 1 0 -3.808880 0.603780 -1.841121 20 1 0 -1.406364 0.738380 -2.279163 21 1 0 0.789807 0.125972 -1.683275 22 1 0 0.832086 4.048197 -0.584352 23 1 0 -0.619544 3.091035 -0.778055 24 1 0 0.676111 2.985981 -1.966315 25 1 0 3.469546 2.834108 0.177475 26 1 0 3.457905 1.671542 -1.130939 27 1 0 3.692758 1.134094 0.526083 28 1 0 1.232261 2.836966 2.290655 29 1 0 1.156073 1.108957 2.542731 30 1 0 -0.278240 1.994882 2.037246 31 1 0 3.699613 -2.560704 -1.044329 32 1 0 3.876001 -0.820667 -1.002181 33 1 0 2.911390 -1.577847 -2.259316 34 1 0 1.181389 -3.989529 -0.311130 35 1 0 0.281529 -3.107027 -1.527211 36 1 0 -0.297151 -3.165408 0.131298 37 1 0 1.293637 -1.595649 2.389006 38 1 0 2.774053 -0.747512 1.977943 39 1 0 2.710534 -2.492592 1.903651 40 1 0 -5.542357 -0.562787 -0.624258 41 1 0 -5.400989 0.780353 0.525006 42 1 0 -5.275967 -0.892328 1.082494 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5645527 0.3067006 0.2446193 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1429.5747287089 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.67998206 A.U. after 11 cycles Convg = 0.4217D-08 -V/T = 2.0050 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000052423 -0.003573087 0.000243057 2 6 -0.000131757 0.000169259 -0.000062290 3 7 0.000704026 -0.000431361 -0.000025710 4 6 -0.000129477 0.000090489 0.000118950 5 6 -0.000175786 -0.000111545 -0.000202307 6 6 0.001496259 0.007248825 0.000037617 7 6 -0.003168914 -0.005722455 0.000235802 8 14 0.000218640 0.000053275 -0.000527737 9 6 -0.000056191 0.000045165 0.000003954 10 6 -0.000056111 0.000042210 0.000057652 11 6 0.000052044 -0.000002866 0.000070591 12 14 0.001877389 0.002005164 0.000391153 13 6 -0.000053383 0.000005142 0.000009055 14 6 0.000062968 -0.000014248 -0.000034389 15 6 0.000089940 -0.000093439 -0.000166523 16 6 -0.000369791 0.000236311 -0.000002539 17 1 0.000000037 0.000004661 -0.000022284 18 1 -0.000035216 -0.000044346 0.000072288 19 1 -0.000029542 0.000024905 -0.000066997 20 1 -0.000023595 0.000078183 -0.000019193 21 1 -0.000145767 0.000292223 -0.000020266 22 1 -0.000032046 -0.000024660 0.000012167 23 1 0.000040665 -0.000072140 -0.000050991 24 1 -0.000022136 0.000003196 0.000002578 25 1 -0.000098329 -0.000000001 0.000004852 26 1 0.000075351 -0.000060573 -0.000009017 27 1 0.000003972 0.000060729 0.000014942 28 1 0.000046324 -0.000014754 0.000058270 29 1 -0.000056101 0.000017066 -0.000088390 30 1 -0.000031110 0.000093757 0.000040818 31 1 0.000012201 -0.000015206 0.000000900 32 1 -0.000018288 -0.000063410 -0.000063136 33 1 -0.000039876 0.000024541 0.000033828 34 1 0.000042777 0.000020533 -0.000001696 35 1 0.000003097 -0.000025150 0.000057959 36 1 -0.000029693 -0.000100831 0.000037530 37 1 -0.000026855 0.000015820 -0.000050319 38 1 0.000011607 -0.000147687 -0.000058802 39 1 0.000061407 0.000047115 -0.000018375 40 1 0.000039748 -0.000072061 -0.000015932 41 1 0.000050419 0.000058158 -0.000016074 42 1 -0.000106486 -0.000046906 0.000019004 ------------------------------------------------------------------- Cartesian Forces: Max 0.007248825 RMS 0.000975467 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000201( 1) 3 N 2 -0.000145( 2) 1 -0.000857( 42) 4 C 3 -0.000232( 3) 2 -0.001490( 43) 1 0.000238( 82) 0 5 C 4 0.000213( 4) 3 -0.000593( 44) 2 -0.000080( 83) 0 6 C 1 0.000215( 5) 2 -0.000371( 45) 3 0.000062( 84) 0 7 C 6 -0.000007( 6) 1 0.000152( 46) 2 0.000039( 85) 0 8 Si 7 -0.000009( 7) 6 0.001264( 47) 1 0.000686( 86) 0 9 C 8 -0.000046( 8) 7 0.000389( 48) 6 -0.000040( 87) 0 10 C 8 -0.000069( 9) 7 -0.000124( 49) 6 -0.000141( 88) 0 11 C 8 -0.000021( 10) 7 -0.000462( 50) 6 0.000052( 89) 0 12 Si 7 -0.000217( 11) 6 0.000283( 51) 1 0.008157( 90) 0 13 C 12 -0.000035( 12) 7 0.000166( 52) 6 0.000249( 91) 0 14 C 12 -0.000071( 13) 7 -0.000640( 53) 6 -0.000288( 92) 0 15 C 12 -0.000020( 14) 7 -0.000038( 54) 6 -0.001212( 93) 0 16 C 3 -0.000014( 15) 2 -0.001028( 55) 1 -0.000320( 94) 0 17 H 1 0.000011( 16) 2 0.000039( 56) 3 0.000008( 95) 0 18 H 2 0.000068( 17) 1 0.000087( 57) 6 0.000077( 96) 0 19 H 4 -0.000062( 18) 3 0.000078( 58) 2 -0.000046( 97) 0 20 H 5 -0.000012( 19) 4 0.000055( 59) 3 -0.000138( 98) 0 21 H 7 -0.000048( 20) 6 0.000067( 60) 1 -0.000632( 99) 0 22 H 9 0.000018( 21) 8 -0.000038( 61) 7 -0.000064( 100) 0 23 H 9 -0.000047( 22) 8 0.000149( 62) 7 0.000085( 101) 0 24 H 9 -0.000018( 23) 8 -0.000027( 63) 7 0.000008( 102) 0 25 H 10 -0.000009( 24) 8 -0.000002( 64) 7 0.000191( 103) 0 26 H 10 0.000032( 25) 8 -0.000003( 65) 7 0.000175( 104) 0 27 H 10 0.000013( 26) 8 -0.000049( 66) 7 0.000106( 105) 0 28 H 11 -0.000011( 27) 8 -0.000011( 67) 7 0.000146( 106) 0 29 H 11 0.000076( 28) 8 -0.000059( 68) 7 0.000129( 107) 0 30 H 11 0.000030( 29) 8 -0.000032( 69) 7 0.000193( 108) 0 31 H 13 -0.000018( 30) 12 0.000015( 70) 7 -0.000006( 109) 0 32 H 13 0.000089( 31) 12 -0.000005( 71) 7 0.000041( 110) 0 33 H 13 -0.000025( 32) 12 -0.000069( 72) 7 -0.000076( 111) 0 34 H 14 -0.000008( 33) 12 0.000036( 73) 7 -0.000084( 112) 0 35 H 14 0.000002( 34) 12 0.000022( 74) 7 -0.000119( 113) 0 36 H 14 0.000060( 35) 12 -0.000192( 75) 7 0.000019( 114) 0 37 H 15 -0.000034( 36) 12 0.000088( 76) 7 0.000043( 115) 0 38 H 15 0.000155( 37) 12 -0.000019( 77) 7 0.000071( 116) 0 39 H 15 0.000007( 38) 12 -0.000160( 78) 7 0.000031( 117) 0 40 H 16 -0.000023( 39) 3 -0.000016( 79) 2 -0.000155( 118) 0 41 H 16 -0.000050( 40) 3 -0.000003( 80) 2 0.000117( 119) 0 42 H 16 0.000088( 41) 3 -0.000015( 81) 2 0.000151( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.008157230 RMS 0.000801033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 4 out of a maximum of 130 on scan point 23 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 3 4 Trust test= 1.14D+00 RLast= 2.28D-01 DXMaxT set to 9.44D-01 Eigenvalues --- 0.00057 0.00281 0.00306 0.00462 0.00731 Eigenvalues --- 0.00829 0.01801 0.03604 0.03732 0.04208 Eigenvalues --- 0.05549 0.07043 0.07873 0.07973 0.08154 Eigenvalues --- 0.08166 0.08317 0.08400 0.08742 0.08882 Eigenvalues --- 0.09194 0.09234 0.09483 0.09974 0.10159 Eigenvalues --- 0.10869 0.11761 0.13015 0.13607 0.16389 Eigenvalues --- 0.17409 0.17805 0.18323 0.18538 0.18759 Eigenvalues --- 0.18968 0.19574 0.19930 0.20056 0.20269 Eigenvalues --- 0.20683 0.21818 0.22042 0.23008 0.23284 Eigenvalues --- 0.24097 0.24538 0.27077 0.28428 0.29491 Eigenvalues --- 0.29988 0.30208 0.30393 0.30751 0.31229 Eigenvalues --- 0.31698 0.31770 0.32050 0.32509 0.32725 Eigenvalues --- 0.33169 0.33332 0.33422 0.33733 0.33935 Eigenvalues --- 0.34116 0.34213 0.34763 0.35122 0.35188 Eigenvalues --- 0.35684 0.36400 0.36585 0.37467 0.37621 Eigenvalues --- 0.38192 0.38397 0.38413 0.38429 0.38467 Eigenvalues --- 0.38501 0.38529 0.38567 0.38627 0.38641 Eigenvalues --- 0.38700 0.38871 0.39138 0.39290 0.39426 Eigenvalues --- 0.39576 0.39935 0.40213 0.40626 0.40823 Eigenvalues --- 0.41177 0.41256 0.41309 0.41361 0.41609 Eigenvalues --- 0.43461 0.44814 0.46925 0.47281 0.49142 Eigenvalues --- 0.51213 0.51790 0.54078 0.56288 0.58148 Eigenvalues --- 0.61627 0.68677 0.74331 0.79106 0.83949 Eigenvalues --- 1.15775 2.15778 3.50433 24.157791000.00000 RFO step: Lambda=-2.98849758D-05. Quartic linear search produced a step of 0.22612. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57487 -0.00020 -0.00001 -0.00090 -0.00091 2.57395 r2 2.54214 -0.00014 0.00005 0.00114 0.00118 2.54332 r3 2.54751 -0.00023 0.00003 -0.00124 -0.00121 2.54630 r4 2.57104 0.00021 0.00003 0.00084 0.00087 2.57192 r5 2.65412 0.00021 0.00000 0.00104 0.00104 2.65516 r6 2.81571 -0.00001 0.00014 -0.00057 -0.00043 2.81528 r7 3.69458 -0.00001 -0.00037 -0.00029 -0.00066 3.69392 r8 3.56003 -0.00005 0.00029 -0.00076 -0.00048 3.55955 r9 3.54893 -0.00007 0.00027 -0.00075 -0.00048 3.54845 r10 3.55545 -0.00002 -0.00001 -0.00025 -0.00025 3.55520 r11 3.66309 -0.00022 0.00029 -0.00046 -0.00017 3.66291 r12 3.55164 -0.00004 0.00011 -0.00034 -0.00023 3.55141 r13 3.56405 -0.00007 -0.00007 0.00001 -0.00006 3.56399 r14 3.56154 -0.00002 0.00015 -0.00046 -0.00032 3.56122 r15 2.82394 -0.00001 0.00000 0.00002 0.00002 2.82396 r16 2.01667 0.00001 0.00004 0.00011 0.00015 2.01682 r17 2.01982 0.00007 0.00002 0.00017 0.00019 2.02001 r18 2.02089 -0.00006 -0.00002 -0.00021 -0.00023 2.02065 r19 2.01981 -0.00001 0.00001 -0.00017 -0.00015 2.01966 r20 2.06322 -0.00005 -0.00002 0.00003 0.00001 2.06324 r21 2.05661 0.00002 -0.00002 0.00009 0.00007 2.05668 r22 2.05482 -0.00005 0.00005 -0.00003 0.00002 2.05484 r23 2.05658 -0.00002 0.00001 -0.00006 -0.00005 2.05653 r24 2.05711 -0.00001 0.00001 0.00002 0.00003 2.05715 r25 2.05419 0.00003 0.00002 0.00010 0.00012 2.05431 r26 2.05211 0.00001 -0.00005 -0.00001 -0.00006 2.05205 r27 2.05745 -0.00001 0.00001 -0.00001 0.00001 2.05746 r28 2.05179 0.00008 -0.00006 0.00029 0.00024 2.05202 r29 2.05449 0.00003 0.00005 -0.00015 -0.00010 2.05438 r30 2.05707 -0.00002 -0.00002 -0.00001 -0.00003 2.05705 r31 2.04978 0.00009 -0.00005 0.00035 0.00029 2.05008 r32 2.05653 -0.00003 0.00007 -0.00017 -0.00011 2.05643 r33 2.05676 -0.00001 0.00006 -0.00014 -0.00008 2.05667 r34 2.05652 0.00000 -0.00006 0.00009 0.00003 2.05655 r35 2.05307 0.00006 0.00001 0.00002 0.00003 2.05310 r36 2.05518 -0.00003 0.00002 -0.00003 -0.00001 2.05517 r37 2.05271 0.00015 -0.00011 0.00033 0.00022 2.05292 r38 2.05729 0.00001 -0.00002 0.00007 0.00004 2.05734 r39 2.03857 -0.00002 -0.00009 -0.00022 -0.00030 2.03826 r40 2.04036 -0.00005 0.00004 -0.00014 -0.00010 2.04027 r41 2.03698 0.00009 0.00004 0.00035 0.00039 2.03737 a1 2.12171 -0.00086 -0.00005 -0.00006 -0.00010 2.12161 a2 2.08601 -0.00149 0.00001 -0.00005 -0.00004 2.08597 a3 2.11895 -0.00059 0.00005 -0.00005 0.00000 2.11896 a4 2.10524 -0.00037 -0.00004 0.00012 0.00009 2.10533 a5 2.14326 0.00015 -0.00028 -0.00056 -0.00085 2.14242 a6 1.88164 0.00126 0.00047 0.00401 0.00448 1.88612 a7 1.86573 0.00039 0.00080 -0.00124 -0.00044 1.86528 a8 1.92338 -0.00012 -0.00044 0.00014 -0.00031 1.92308 a9 1.93532 -0.00046 -0.00067 0.00178 0.00111 1.93643 a10 2.01949 0.00028 -0.00074 -0.00039 -0.00112 2.01837 a11 1.87318 0.00017 -0.00109 0.00174 0.00065 1.87383 a12 1.89336 -0.00064 0.00034 -0.00068 -0.00035 1.89301 a13 1.97390 -0.00004 0.00007 -0.00047 -0.00040 1.97350 a14 2.10851 -0.00103 -0.00031 -0.00364 -0.00395 2.10456 a15 2.07185 0.00004 0.00000 0.00052 0.00051 2.07237 a16 2.12382 0.00009 0.00006 0.00062 0.00068 2.12451 a17 2.03524 0.00008 0.00000 0.00072 0.00071 2.03595 a18 2.07752 0.00006 -0.00003 -0.00025 -0.00027 2.07725 a19 1.88308 0.00007 0.00004 -0.00027 -0.00023 1.88286 a20 1.91820 -0.00004 -0.00025 0.00069 0.00044 1.91865 a21 1.96340 0.00015 0.00017 0.00003 0.00019 1.96360 a22 1.95476 -0.00003 0.00004 -0.00035 -0.00031 1.95445 a23 1.90108 0.00000 0.00011 -0.00030 -0.00019 1.90088 a24 1.95707 0.00000 -0.00092 0.00105 0.00014 1.95721 a25 1.97631 -0.00005 0.00089 -0.00097 -0.00007 1.97624 a26 1.90149 -0.00001 0.00033 -0.00097 -0.00064 1.90085 a27 1.97813 -0.00006 -0.00031 -0.00047 -0.00078 1.97735 a28 1.95771 -0.00003 0.00003 0.00097 0.00101 1.95872 a29 1.91053 0.00001 0.00071 -0.00071 -0.00001 1.91052 a30 1.98038 0.00000 0.00012 -0.00021 -0.00008 1.98030 a31 1.94648 -0.00007 -0.00084 0.00071 -0.00013 1.94635 a32 1.91279 0.00004 -0.00076 0.00147 0.00071 1.91350 a33 1.94150 0.00002 0.00056 -0.00046 0.00009 1.94159 a34 1.98309 -0.00019 0.00013 -0.00091 -0.00079 1.98231 a35 1.98332 0.00009 0.00008 -0.00009 0.00000 1.98332 a36 1.96846 -0.00002 0.00019 0.00034 0.00053 1.96899 a37 1.89783 -0.00016 -0.00008 -0.00065 -0.00073 1.89709 a38 1.90202 -0.00002 -0.00018 -0.00003 -0.00021 1.90181 a39 1.90615 0.00000 0.00010 -0.00029 -0.00019 1.90596 a40 1.90006 -0.00002 0.00008 0.00037 0.00045 1.90051 d1 -0.00089 0.00024 0.00008 -0.00012 -0.00004 -0.00094 d2 0.00047 -0.00008 0.00001 -0.00072 -0.00071 -0.00024 d3 0.00615 0.00006 0.00005 0.00026 0.00031 0.00646 d4 3.14748 0.00004 0.00026 -0.00092 -0.00066 3.14683 d6 5.16566 -0.00004 -0.00157 -0.00016 -0.00173 5.16393 d7 3.09528 -0.00014 -0.00093 -0.00078 -0.00170 3.09357 d8 0.94954 0.00005 -0.00067 -0.00051 -0.00118 0.94836 d10 2.67227 0.00025 -0.00359 -0.00398 -0.00758 2.66470 d11 0.63263 -0.00029 -0.00338 -0.00472 -0.00810 0.62453 d12 4.79825 -0.00121 -0.00275 -0.00698 -0.00973 4.78852 d13 3.16614 -0.00032 0.00266 -0.00158 0.00108 3.16722 d14 3.14330 0.00001 0.00115 -0.00111 0.00004 3.14334 d15 3.14092 0.00008 -0.00020 0.00074 0.00054 3.14146 d16 3.13790 -0.00005 0.00003 -0.00094 -0.00092 3.13699 d17 3.13512 -0.00014 0.00003 -0.00067 -0.00064 3.13449 d18 9.12129 -0.00063 -0.00101 -0.00124 -0.00225 9.11905 d19 3.19737 -0.00006 0.00367 0.00041 0.00408 3.20144 d20 1.11730 0.00009 0.00361 0.00063 0.00424 1.12154 d21 5.27130 0.00001 0.00334 0.00135 0.00469 5.27599 d22 3.01261 0.00019 -0.00047 0.00876 0.00829 3.02089 d23 0.94623 0.00017 0.00031 0.00799 0.00829 0.95452 d24 5.09139 0.00011 0.00038 0.00730 0.00768 5.09908 d25 3.07450 0.00015 0.00401 0.01567 0.01968 3.09417 d26 0.99765 0.00013 0.00385 0.01659 0.02044 1.01809 d27 5.13624 0.00019 0.00418 0.01567 0.01986 5.15610 d28 3.26766 -0.00001 -0.00604 -0.00220 -0.00824 3.25943 d29 1.17819 0.00004 -0.00682 -0.00122 -0.00803 1.17015 d30 5.33168 -0.00008 -0.00607 -0.00238 -0.00845 5.32322 d31 3.03882 -0.00008 -0.00338 -0.00771 -0.01109 3.02773 d32 0.97402 -0.00012 -0.00335 -0.00830 -0.01165 0.96236 d33 5.12939 0.00002 -0.00401 -0.00690 -0.01091 5.11848 d34 1.08335 0.00004 -0.00419 0.00133 -0.00286 1.08049 d35 -1.06173 0.00007 -0.00412 0.00159 -0.00252 -1.06425 d36 3.15401 0.00003 -0.00408 0.00102 -0.00306 3.15095 d37 -2.41986 -0.00015 -0.02757 -0.04442 -0.07199 -2.49186 d38 1.75526 0.00012 -0.02740 -0.04292 -0.07032 1.68494 d39 -0.34153 0.00015 -0.02817 -0.04401 -0.07218 -0.41372 d5 11.04519 0.00069 0.00024 -0.00050 -0.00026 11.04493 d9 7.06858 0.00816 0.00000 0.00000 0.00000 7.06858 Item Value Threshold Converged? Maximum Force 0.001490 0.002500 YES RMS Force 0.000296 0.001667 YES Maximum Displacement 0.072185 0.010000 NO RMS Displacement 0.012139 0.006667 NO Predicted change in Energy=-1.515232D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.362078( 1) 3 3 N 2 1.345867( 2) 1 121.559( 42) 4 4 C 3 1.347444( 3) 2 119.517( 43) 1 -0.054( 82) 0 5 5 C 4 1.361000( 4) 3 121.407( 44) 2 -0.014( 83) 0 6 6 C 1 1.405050( 5) 2 120.626( 45) 3 0.370( 84) 0 7 7 C 6 1.489779( 6) 1 122.752( 46) 2 180.300( 85) 0 8 8 Si 7 1.954738( 7) 6 108.067( 47) 1 632.828( 86) 0 9 9 C 8 1.883635( 8) 7 106.873( 48) 6 295.871( 87) 0 10 10 C 8 1.877757( 9) 7 110.184( 49) 6 177.249( 88) 0 11 11 C 8 1.881330( 10) 7 110.949( 50) 6 54.337( 89) 0 12 12 Si 7 1.938331( 11) 6 115.644( 51) 1 405.000( 90) 0 13 13 C 12 1.879326( 12) 7 107.363( 52) 6 152.676( 91) 0 14 14 C 12 1.885982( 13) 7 108.461( 53) 6 35.783( 92) 0 15 15 C 12 1.884517( 14) 7 113.073( 54) 6 274.362( 93) 0 16 16 C 3 1.494376( 15) 2 120.582( 55) 1 181.468( 94) 0 17 17 H 1 1.067257( 16) 2 118.738( 56) 3 180.100( 95) 0 18 18 H 2 1.068941( 17) 1 121.725( 57) 6 179.992( 96) 0 19 19 H 4 1.069284( 18) 3 116.651( 58) 2 179.736( 97) 0 20 20 H 5 1.068757( 19) 4 119.018( 59) 3 179.593( 98) 0 21 21 H 7 1.091818( 20) 6 107.880( 60) 1 522.483( 99) 0 22 22 H 9 1.088348( 21) 8 109.930( 61) 7 183.429(100) 0 23 23 H 9 1.087374( 22) 8 112.506( 62) 7 64.259(101) 0 24 24 H 9 1.088267( 23) 8 111.982( 63) 7 302.292(102) 0 25 25 H 10 1.088595( 24) 8 108.913( 64) 7 173.085(103) 0 26 26 H 10 1.087096( 25) 8 112.140( 65) 7 54.690(104) 0 27 27 H 10 1.085897( 26) 8 113.230( 66) 7 292.155(105) 0 28 28 H 11 1.088761( 27) 8 108.911( 67) 7 177.283(106) 0 29 29 H 11 1.085883( 28) 8 113.294( 68) 7 58.332(107) 0 30 30 H 11 1.087133( 29) 8 112.226( 69) 7 295.423(108) 0 31 31 H 13 1.088542( 30) 12 109.465( 70) 7 186.751(109) 0 32 32 H 13 1.084854( 31) 12 113.463( 71) 7 67.045(110) 0 33 33 H 13 1.088214( 32) 12 111.518( 72) 7 304.998(111) 0 34 34 H 14 1.088344( 33) 12 109.635( 73) 7 173.476(112) 0 35 35 H 14 1.088279( 34) 12 111.245( 74) 7 55.139(113) 0 36 36 H 14 1.086454( 35) 12 113.578( 75) 7 293.267(114) 0 37 37 H 15 1.087549( 36) 12 113.636( 76) 7 61.908(115) 0 38 38 H 15 1.086361( 37) 12 112.815( 77) 7 -60.977(116) 0 39 39 H 15 1.088696( 38) 12 108.696( 78) 7 180.536(117) 0 40 40 H 16 1.078602( 39) 3 108.965( 79) 2 -142.773(118) 0 41 41 H 16 1.079662( 40) 3 109.203( 80) 2 96.540(119) 0 42 42 H 16 1.078129( 41) 3 108.891( 81) 2 -23.704(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.362078 3 7 0 1.146813 0.000000 2.066476 4 6 0 2.326183 -0.001097 1.414793 5 6 0 2.385159 -0.002493 0.055072 6 6 0 1.209031 -0.007807 -0.715786 7 6 0 1.264327 -0.001608 -2.204526 8 14 0 1.178278 -1.854237 -2.822071 9 6 0 2.730206 -2.714071 -2.189390 10 6 0 1.159368 -1.911366 -4.698864 11 6 0 -0.330078 -2.729270 -2.115968 12 14 0 0.072036 1.248891 -3.083061 13 6 0 0.850329 1.701272 -4.732750 14 6 0 -0.037776 2.809692 -2.030079 15 6 0 -1.659290 0.554599 -3.351153 16 6 0 1.121560 -0.032966 3.560276 17 1 0 -0.935799 0.001637 -0.513141 18 1 0 -0.909200 0.005994 1.924176 19 1 0 3.208199 0.003354 2.019272 20 1 0 3.341320 0.003310 -0.422382 21 1 0 2.269798 0.303328 -2.501356 22 1 0 2.763243 -3.737841 -2.557229 23 1 0 2.764844 -2.764525 -1.103740 24 1 0 3.637688 -2.221860 -2.533673 25 1 0 1.235525 -2.948386 -5.021088 26 1 0 2.001278 -1.378374 -5.133472 27 1 0 0.248037 -1.508422 -5.130470 28 1 0 -0.371963 -3.740196 -2.518056 29 1 0 -1.267288 -2.245600 -2.374510 30 1 0 -0.282817 -2.821621 -1.033796 31 1 0 0.269517 2.492793 -5.202938 32 1 0 0.890636 0.873490 -5.432793 33 1 0 1.862293 2.080828 -4.605950 34 1 0 -0.609420 3.569062 -2.560244 35 1 0 0.949145 3.226398 -1.838520 36 1 0 -0.524763 2.653830 -1.071469 37 1 0 -2.177006 0.305550 -2.427732 38 1 0 -1.665317 -0.330542 -3.980970 39 1 0 -2.263071 1.307540 -3.854927 40 1 0 1.919378 0.586795 3.938119 41 1 0 1.245247 -1.051905 3.895142 42 1 0 0.176382 0.357099 3.902110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362078 0.000000 3 N 2.363367 1.345867 0.000000 4 C 2.722639 2.326780 1.347444 0.000000 5 C 2.385796 2.719789 2.362044 1.361000 0.000000 6 C 1.405050 2.404025 2.782969 2.405710 1.406246 7 C 2.541350 3.784071 4.272619 3.771871 2.522311 8 Si 3.576398 4.725848 5.228488 4.764748 3.628150 9 C 4.428728 5.237665 5.290152 4.529193 3.536852 10 C 5.203535 6.460067 7.030171 6.510559 5.267473 11 C 3.469177 4.433359 5.207971 5.192776 4.418285 12 Si 3.327188 4.617811 5.406719 5.184046 4.094432 13 C 5.100619 6.384694 7.015106 6.547403 5.308649 14 C 3.466557 4.404830 5.106798 5.035472 4.257564 15 C 3.780351 5.027462 6.126378 6.237550 5.316981 16 C 3.732900 2.468006 1.494376 2.460738 3.726132 17 H 1.067257 2.095750 3.315374 3.789124 3.369220 18 H 2.128176 1.068941 2.060941 3.275244 3.787667 19 H 3.790780 3.274821 2.061929 1.069284 2.129674 20 H 3.367913 3.787972 3.318175 2.098984 1.068757 21 H 3.391278 4.491115 4.713618 3.928368 2.577238 22 H 5.305317 6.080127 6.161409 5.470944 4.573827 23 H 4.062659 4.622469 4.506761 3.764566 3.019243 24 H 4.958723 5.774626 5.683528 4.716165 3.632633 25 H 5.952380 7.138930 7.676876 7.162165 5.980581 26 H 5.679574 6.935214 7.380331 6.699419 5.381580 27 H 5.353371 6.670085 7.408047 7.030731 5.807319 28 H 4.524161 5.402117 6.108493 6.060376 5.309721 29 H 3.505287 4.539915 5.531091 5.684157 4.926943 30 H 3.018322 3.712377 4.429117 4.556075 4.031279 31 H 5.775571 7.027524 7.734860 7.365034 6.192662 32 H 5.574178 6.908436 7.554314 7.050896 5.754790 33 H 5.386349 6.589032 7.025883 6.387406 5.132129 34 H 4.434461 5.337996 6.101565 6.096287 5.344472 35 H 3.832842 4.642666 5.069292 4.785082 4.009185 36 H 2.909679 3.638728 4.436630 4.621474 4.097900 37 H 3.275149 4.381253 5.598129 5.927709 5.203129 38 H 4.327894 5.606309 6.677496 6.719737 5.727443 39 H 4.657426 5.835092 6.957010 7.109411 6.213720 40 H 4.420081 3.265628 2.108134 2.622648 3.955030 41 H 4.222473 3.012235 2.111921 2.902543 4.140870 42 H 3.922383 2.571068 2.106848 3.307067 4.450584 6 7 8 9 10 6 C 0.000000 7 C 1.489779 0.000000 8 Si 2.801194 1.954738 0.000000 9 C 3.436473 3.083260 1.883635 0.000000 10 C 4.414851 3.143233 1.877757 3.067463 0.000000 11 C 3.425745 3.160714 1.881330 3.061203 3.091726 12 Si 2.911363 1.938331 3.304738 4.854852 3.712187 13 C 4.380139 3.076217 4.049678 5.431195 3.625991 14 C 3.349656 3.103113 4.884493 6.180539 5.553733 15 C 3.935572 3.189303 3.759549 5.594781 3.980218 16 C 4.277030 5.766655 6.637363 6.544824 8.470136 17 H 2.154403 2.775130 3.639334 4.860502 5.056637 18 H 3.384744 4.665883 5.508619 6.129067 7.198604 19 H 3.387822 4.649638 5.568647 5.032465 7.279918 20 H 2.152409 2.736780 3.726626 3.298475 5.168675 21 H 2.100069 1.091818 2.439131 3.068224 3.311641 22 H 4.440680 4.041113 2.475928 1.088348 3.239603 23 H 3.189131 3.331215 2.509677 1.087374 4.028691 24 H 3.755678 3.266604 2.503401 1.088267 3.305530 25 H 5.213764 4.076439 2.456851 3.210528 1.088595 26 H 4.692766 3.319232 2.499269 3.314068 1.087096 27 H 4.760755 3.444485 2.512696 4.032953 1.085897 28 H 4.436040 4.093017 2.460185 3.283962 3.231952 29 H 3.727095 3.387251 2.516797 4.029106 3.376831 30 H 3.200670 3.422972 2.503709 3.228819 4.042423 31 H 5.222089 4.025190 5.038953 6.499838 4.521343 32 H 4.809180 3.365583 3.786701 5.174387 2.892454 33 H 4.463465 3.234337 4.374339 5.439127 4.054670 34 H 4.416195 4.048103 5.716344 7.125194 6.143077 35 H 3.433388 3.263943 5.180032 6.211640 5.884079 36 H 3.196382 3.396470 5.127146 6.376436 6.069209 37 H 3.807125 3.462216 4.009753 5.766772 4.604796 38 H 4.362048 3.441913 3.427933 5.311459 3.315603 39 H 4.862081 4.108555 4.786075 6.624213 4.773539 40 H 4.745206 6.205433 7.225513 7.007105 9.023076 41 H 4.727802 6.189463 6.765292 6.479925 8.637303 42 H 4.745997 6.213155 7.149015 7.284262 8.949243 11 12 13 14 15 11 C 0.000000 12 Si 4.113725 0.000000 13 C 5.279263 1.879326 0.000000 14 C 5.547334 1.885982 3.053155 0.000000 15 C 3.751838 1.884517 3.085751 3.075709 0.000000 16 C 6.449577 6.846793 8.476758 6.377839 7.473032 17 H 3.223943 3.029168 4.887138 3.315527 2.980523 18 H 4.913229 5.251670 7.091162 4.925062 5.356557 19 H 6.089897 6.117245 7.350665 5.899927 7.268961 20 H 4.879999 4.395327 5.259979 4.677474 5.821316 21 H 4.013045 2.462240 2.991364 3.439311 4.027781 22 H 3.283377 5.690922 6.162474 7.140993 6.214029 23 H 3.256439 5.222685 6.064522 6.307510 5.969959 24 H 4.021829 5.006178 5.291151 6.251333 6.036139 25 H 3.307393 4.767263 4.674488 6.612329 4.841440 26 H 4.045426 3.850803 3.312021 5.597203 4.506972 27 H 3.303318 3.438842 3.289844 5.323553 3.325645 28 H 1.088761 5.040571 6.000704 6.576537 4.560321 29 H 1.085883 3.808845 5.061956 5.214049 2.991424 30 H 1.087133 4.571048 5.951710 5.724012 4.320149 31 H 6.095805 2.465800 1.088542 3.203418 3.302423 32 H 5.046915 2.516401 1.084854 4.023591 3.307119 33 H 5.843248 2.493257 1.088214 3.282776 4.037998 34 H 6.320158 2.474048 3.215476 1.088344 3.288578 35 H 6.097817 2.495743 3.272971 1.088279 4.028709 36 H 5.486952 2.525178 4.025323 1.086454 3.300133 37 H 3.566297 2.525378 4.052889 3.317402 1.087549 38 H 3.318884 2.513811 3.319928 4.039299 1.086361 39 H 4.801695 2.460069 3.258659 3.246300 1.088696 40 H 7.260049 7.290268 8.807321 6.662666 8.120430 41 H 6.436509 7.440793 9.065124 7.187929 7.970320 42 H 6.782289 7.042641 8.764805 6.422767 7.484552 16 17 18 19 20 16 C 0.000000 17 H 4.563622 0.000000 18 H 2.608127 2.437466 0.000000 19 H 2.594239 4.856526 4.118498 0.000000 20 H 4.559629 4.278083 4.855231 2.445280 0.000000 21 H 6.178585 3.784160 5.457084 4.626733 2.358029 22 H 7.337921 5.643129 6.898271 5.927806 4.346028 23 H 5.649322 4.657813 5.508416 4.196536 2.908175 24 H 6.946824 5.472045 6.746106 5.085798 3.081682 25 H 9.063800 5.808518 7.846331 7.884851 5.856192 26 H 8.841112 5.646088 7.758721 7.384279 5.089119 27 H 8.858276 5.000147 7.307577 7.884594 5.832651 28 H 7.274633 4.282396 5.835752 6.886151 5.673990 29 H 6.769344 2.936776 4.865862 6.662815 5.487046 30 H 5.554670 2.944190 4.139730 5.430368 4.635562 31 H 9.159659 5.445442 7.639980 8.184954 6.203806 32 H 9.041586 5.319677 7.623448 7.852484 5.645112 33 H 8.467825 5.376192 7.391120 7.072548 4.899576 34 H 7.309696 4.125975 5.735446 6.946974 5.735275 35 H 6.308738 3.963424 5.289833 5.511253 4.256318 36 H 5.601992 2.741315 4.016555 5.523831 4.732142 37 H 6.844806 2.301872 4.542705 6.990537 5.879175 38 H 8.045223 3.559266 5.962862 7.737283 6.151538 39 H 8.260624 3.825515 6.076596 8.132768 6.700192 40 H 1.078602 5.320542 3.520532 2.383996 4.623456 41 H 1.079662 5.029898 3.105721 2.913012 4.914064 42 H 1.078129 4.567028 2.283415 3.586381 5.370589 21 22 23 24 25 21 H 0.000000 22 H 4.071567 0.000000 23 H 3.407363 1.749280 0.000000 24 H 2.872063 1.750259 1.760979 0.000000 25 H 4.241747 3.004624 4.209304 3.533477 0.000000 26 H 3.135005 3.575570 4.329341 3.185634 1.750413 27 H 3.779179 4.232983 4.911891 4.329213 1.749456 28 H 4.830038 3.135451 3.576560 4.287526 3.078336 29 H 4.361662 4.301784 4.259370 4.907614 3.709765 30 H 4.293586 3.526867 3.048998 4.240248 4.268482 31 H 4.011661 7.213823 7.118249 6.379460 5.529256 32 H 3.289453 5.748035 5.957224 5.052958 3.859428 33 H 2.784759 6.234250 6.046282 5.095046 5.085093 34 H 4.354122 8.047714 7.322662 7.181463 7.206712 35 H 3.275334 7.232436 6.303001 6.115147 6.952605 36 H 3.921607 7.339749 6.338858 6.575438 7.076929 37 H 4.447414 6.385284 5.966590 6.341111 5.381354 38 H 4.251609 5.766184 5.816275 5.813228 4.043493 39 H 4.836062 7.239042 7.030695 7.001524 5.631431 40 H 6.455229 7.848830 6.112814 7.261213 9.655701 41 H 6.618274 7.152039 5.498278 6.958608 9.115696 42 H 6.737184 8.073627 6.442298 7.749256 9.574523 26 27 28 29 30 26 H 0.000000 27 H 1.758060 0.000000 28 H 4.248632 3.491407 0.000000 29 H 4.364341 3.230318 1.748150 0.000000 30 H 4.909928 4.334632 1.747786 1.760255 0.000000 31 H 4.241433 4.001928 6.816908 5.728363 6.777154 32 H 2.528638 2.485525 5.601424 4.872212 5.863618 33 H 3.501953 3.970347 6.575372 5.787191 6.433956 34 H 6.157464 5.755183 7.313236 5.854706 6.578567 35 H 5.759133 5.809217 7.123239 5.928122 6.224456 36 H 6.256150 5.864899 6.557403 5.123834 5.480923 37 H 5.254967 4.059078 4.431073 2.709020 3.912827 38 H 3.983733 2.523821 3.929202 2.531124 4.099100 39 H 5.199373 3.982752 5.553662 3.975931 5.378677 40 H 9.282368 9.456353 8.102795 7.617518 6.417702 41 H 9.066093 9.092002 7.139426 6.859029 5.455393 42 H 9.379970 9.223491 7.635905 6.946523 5.888828 31 32 33 34 35 31 H 0.000000 32 H 1.749503 0.000000 33 H 1.750155 1.756545 0.000000 34 H 2.985753 4.215188 3.536823 0.000000 35 H 3.509897 4.296324 3.131268 1.751407 0.000000 36 H 4.210208 4.918751 4.303362 1.749647 1.757443 37 H 4.297822 4.331671 4.920587 3.622898 4.318720 38 H 3.634282 3.176535 4.318487 4.282556 4.906865 39 H 3.104184 3.553016 4.263875 3.086300 4.250440 40 H 9.482289 9.431569 8.673899 7.584026 6.424829 41 H 9.812849 9.531174 9.080933 8.152615 7.160059 42 H 9.352634 9.376419 8.843112 7.259215 6.464122 36 37 38 39 40 36 H 0.000000 37 H 3.175495 0.000000 38 H 4.321173 1.754704 0.000000 39 H 3.547090 1.745931 1.748288 0.000000 40 H 5.944950 7.575191 8.740911 8.873777 0.000000 41 H 6.444582 7.316642 8.427627 8.828299 1.772466 42 H 5.522958 6.753369 8.124510 8.186934 1.758434 41 42 41 H 0.000000 42 H 1.768563 0.000000 Interatomic angles: C1-C2-N3=121.5592 C2-N3-C4=119.5171 N3-C4-C5=121.4073 C2-C1-C6=120.6264 C1-C6-C7=122.7516 C6-C7-Si8=108.0667 C7-Si8-C9=106.8729 C7-Si8-C10=110.1841 C9-Si8-C10=109.2761 C7-Si8-C11=110.9492 C9-Si8-C11=108.7951 C10-Si8-C11=110.665 C6-C7-Si12=115.6441 Si8-C7-Si12=116.1789 C7-Si12-C13=107.3625 C7-Si12-C14=108.4615 C13-Si12-C14=108.3609 C7-Si12-C15=113.0732 C13-Si12-C15=110.1376 C14-Si12-C15=109.3192 C2-N3-C16=120.5824 C4-N3-C16=119.883 C2-C1-H17=118.7379 C6-C1-H17=120.6351 C1-C2-H18=121.7252 N3-C2-H18=116.7146 N3-C4-H19=116.6515 C5-C4-H19=121.9407 C4-C5-H20=119.0177 C6-C7-H21=107.8798 Si8-C7-H21=102.671 Si12-C7-H21=105.2518 Si8-C9-H22=109.9304 Si8-C9-H23=112.5058 H22-C9-H23=107.0275 Si8-C9-H24=111.9819 H22-C9-H24=107.0506 H23-C9-H24=108.0761 Si8-C10-H25=108.9127 Si8-C10-H26=112.1398 H25-C10-H26=107.1301 Si8-C10-H27=113.23 H25-C10-H27=107.1308 H26-C10-H27=108.0065 Si8-C11-H28=108.9109 Si8-C11-H29=113.2939 H28-C11-H29=107.0041 Si8-C11-H30=112.2262 H28-C11-H30=106.8831 H29-C11-H30=108.2019 Si12-C13-H31=109.4648 Si12-C13-H32=113.4627 H31-C13-H32=107.2132 Si12-C13-H33=111.5179 H31-C13-H33=107.0314 H32-C13-H33=107.8651 Si12-C14-H34=109.6355 Si12-C14-H35=111.245 H34-C14-H35=107.1518 Si12-C14-H36=113.578 H34-C14-H36=107.1259 H35-C14-H36=107.8251 Si12-C15-H37=113.6357 Si12-C15-H38=112.8147 H37-C15-H38=107.6398 Si12-C15-H39=108.6955 H37-C15-H39=106.6944 H38-C15-H39=106.9869 N3-C16-H40=108.9654 N3-C16-H41=109.2034 H40-C16-H41=110.4194 N3-C16-H42=108.8913 H40-C16-H42=109.2388 H41-C16-H42=110.0929 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.384800 -0.546871 0.831827 2 6 0 -2.734709 -0.591997 1.007802 3 7 0 -3.584177 -0.176005 0.050351 4 6 0 -3.093955 0.298397 -1.111643 5 6 0 -1.754140 0.367326 -1.340695 6 6 0 -0.834834 -0.052788 -0.362989 7 6 0 0.633187 0.011994 -0.608262 8 14 0 1.292151 1.709686 0.102098 9 6 0 0.476801 3.076976 -0.904781 10 6 0 3.155768 1.817357 -0.101148 11 6 0 0.808243 1.916222 1.908359 12 14 0 1.637223 -1.570008 -0.111968 13 6 0 3.160761 -1.634802 -1.210375 14 6 0 0.578169 -3.087765 -0.474937 15 6 0 2.144765 -1.583459 1.702866 16 6 0 -5.060664 -0.204738 0.279092 17 1 0 -0.752762 -0.889873 1.620443 18 1 0 -3.171898 -0.964454 1.909343 19 1 0 -3.809533 0.612150 -1.841626 20 1 0 -1.407263 0.744079 -2.278765 21 1 0 0.788800 0.125518 -1.682954 22 1 0 0.856655 4.046879 -0.589344 23 1 0 -0.602752 3.100852 -0.776811 24 1 0 0.688781 2.981656 -1.967939 25 1 0 3.484978 2.814499 0.185849 26 1 0 3.465137 1.662264 -1.131689 27 1 0 3.696063 1.110572 0.521516 28 1 0 1.231682 2.846703 2.282935 29 1 0 1.178885 1.119272 2.546039 30 1 0 -0.268725 1.983726 2.040430 31 1 0 3.688207 -2.572393 -1.044095 32 1 0 3.865127 -0.832028 -1.019769 33 1 0 2.894240 -1.601709 -2.264927 34 1 0 1.164462 -3.990177 -0.312440 35 1 0 0.250059 -3.100705 -1.512495 36 1 0 -0.304608 -3.162202 0.153989 37 1 0 1.302708 -1.582480 2.391126 38 1 0 2.786749 -0.747812 1.966933 39 1 0 2.709269 -2.493122 1.900622 40 1 0 -5.552334 -0.483735 -0.639496 41 1 0 -5.389295 0.772152 0.600585 42 1 0 -5.282184 -0.938223 1.037570 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5649405 0.3065179 0.2445529 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1429.5912836686 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.68000344 A.U. after 11 cycles Convg = 0.3010D-08 -V/T = 2.0050 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000029984 -0.003693985 0.000036185 2 6 -0.000041271 0.000105897 0.000006938 3 7 0.000243474 -0.000188104 -0.000018922 4 6 -0.000042226 0.000038843 0.000038188 5 6 -0.000041467 0.000082024 -0.000124739 6 6 0.001152353 0.006719461 0.000130158 7 6 -0.003097069 -0.005260443 -0.000009100 8 14 0.000253899 -0.000003218 -0.000229523 9 6 0.000011769 -0.000043884 0.000066648 10 6 -0.000049624 0.000011362 -0.000040789 11 6 -0.000022310 0.000101564 0.000016630 12 14 0.001861654 0.001941025 0.000174622 13 6 0.000024374 -0.000030037 -0.000024272 14 6 -0.000021097 -0.000022268 0.000027670 15 6 -0.000026341 -0.000045803 0.000003141 16 6 -0.000215988 0.000131061 0.000003214 17 1 -0.000000907 0.000006142 0.000021693 18 1 -0.000017913 -0.000018402 0.000032408 19 1 -0.000010264 -0.000004652 -0.000025916 20 1 0.000048796 0.000015425 -0.000036307 21 1 -0.000087838 0.000208183 -0.000027385 22 1 -0.000010768 0.000018772 -0.000020918 23 1 0.000003817 -0.000014357 -0.000013537 24 1 0.000012221 -0.000033037 -0.000028569 25 1 -0.000053565 0.000002766 0.000011208 26 1 0.000016896 -0.000066610 -0.000004891 27 1 0.000073021 0.000056772 -0.000020380 28 1 0.000016430 -0.000014217 0.000047417 29 1 -0.000002869 -0.000014503 -0.000007552 30 1 -0.000030197 0.000083628 0.000071102 31 1 -0.000006961 -0.000002819 0.000000956 32 1 0.000018927 0.000039044 0.000013684 33 1 0.000016590 0.000002444 -0.000004293 34 1 0.000019379 0.000001396 -0.000013197 35 1 0.000005210 -0.000020071 0.000017319 36 1 -0.000028480 -0.000021598 0.000016453 37 1 -0.000063226 0.000025391 -0.000016740 38 1 0.000046554 0.000011521 -0.000019261 39 1 0.000007994 -0.000024704 -0.000039474 40 1 0.000029996 -0.000046600 -0.000024392 41 1 0.000059132 -0.000003040 0.000045817 42 1 -0.000022122 -0.000030367 -0.000031296 ------------------------------------------------------------------- Cartesian Forces: Max 0.006719461 RMS 0.000913477 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000135( 1) 3 N 2 -0.000049( 2) 1 -0.000477( 42) 4 C 3 0.000032( 3) 2 -0.000439( 43) 1 0.000537( 82) 0 5 C 4 0.000161( 4) 3 -0.000021( 44) 2 0.000213( 83) 0 6 C 1 -0.000024( 5) 2 -0.000527( 45) 3 0.000368( 84) 0 7 C 6 -0.000001( 6) 1 0.000379( 46) 2 0.000185( 85) 0 8 Si 7 -0.000042( 7) 6 -0.000006( 47) 1 0.000351( 86) 0 9 C 8 0.000048( 8) 7 0.000303( 48) 6 0.000016( 87) 0 10 C 8 0.000055( 9) 7 0.000024( 49) 6 0.000145( 88) 0 11 C 8 0.000006( 10) 7 -0.000805( 50) 6 -0.000038( 89) 0 12 Si 7 -0.000007( 11) 6 0.000035( 51) 1 0.008540( 90) 0 13 C 12 0.000036( 12) 7 -0.000093( 52) 6 -0.000125( 91) 0 14 C 12 -0.000023( 13) 7 -0.000168( 53) 6 -0.000290( 92) 0 15 C 12 0.000055( 14) 7 0.000072( 54) 6 -0.000345( 93) 0 16 C 3 -0.000005( 15) 2 -0.000402( 55) 1 -0.000160( 94) 0 17 H 1 -0.000010( 16) 2 -0.000039( 56) 3 0.000011( 95) 0 18 H 2 0.000032( 17) 1 0.000037( 57) 6 0.000032( 96) 0 19 H 4 -0.000023( 18) 3 0.000031( 58) 2 0.000008( 97) 0 20 H 5 0.000060( 19) 4 0.000021( 59) 3 -0.000027( 98) 0 21 H 7 -0.000015( 20) 6 0.000064( 60) 1 -0.000442( 99) 0 22 H 9 -0.000011( 21) 8 -0.000045( 61) 7 0.000033( 100) 0 23 H 9 -0.000013( 22) 8 0.000022( 62) 7 0.000021( 101) 0 24 H 9 0.000004( 23) 8 0.000031( 63) 7 -0.000081( 102) 0 25 H 10 -0.000010( 24) 8 -0.000017( 64) 7 0.000104( 103) 0 26 H 10 -0.000018( 25) 8 0.000030( 65) 7 0.000124( 104) 0 27 H 10 -0.000032( 26) 8 0.000068( 66) 7 0.000156( 105) 0 28 H 11 -0.000005( 27) 8 0.000028( 67) 7 0.000098( 106) 0 29 H 11 -0.000002( 28) 8 0.000016( 68) 7 0.000027( 107) 0 30 H 11 0.000062( 29) 8 -0.000026( 69) 7 0.000180( 108) 0 31 H 13 0.000001( 30) 12 -0.000011( 70) 7 -0.000011( 109) 0 32 H 13 -0.000038( 31) 12 0.000045( 71) 7 -0.000022( 110) 0 33 H 13 0.000016( 32) 12 0.000012( 72) 7 0.000008( 111) 0 34 H 14 -0.000003( 33) 12 -0.000014( 73) 7 -0.000043( 112) 0 35 H 14 0.000000( 34) 12 -0.000016( 74) 7 -0.000050( 113) 0 36 H 14 0.000030( 35) 12 -0.000043( 75) 7 -0.000026( 114) 0 37 H 15 0.000010( 36) 12 0.000106( 76) 7 0.000088( 115) 0 38 H 15 0.000002( 37) 12 -0.000100( 77) 7 -0.000033( 116) 0 39 H 15 -0.000003( 38) 12 0.000018( 78) 7 0.000090( 117) 0 40 H 16 -0.000013( 39) 3 -0.000042( 79) 2 -0.000107( 118) 0 41 H 16 0.000024( 40) 3 0.000080( 80) 2 0.000114( 119) 0 42 H 16 -0.000002( 41) 3 -0.000064( 81) 2 0.000072( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.008539959 RMS 0.000796327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 5 out of a maximum of 130 on scan point 23 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 3 4 5 Trust test= 1.41D+00 RLast= 1.33D-01 DXMaxT set to 9.44D-01 Eigenvalues --- 0.00040 0.00281 0.00306 0.00463 0.00731 Eigenvalues --- 0.00820 0.01798 0.03596 0.03712 0.04208 Eigenvalues --- 0.05539 0.07059 0.07874 0.07973 0.08155 Eigenvalues --- 0.08166 0.08316 0.08401 0.08745 0.08882 Eigenvalues --- 0.09194 0.09234 0.09483 0.09975 0.10163 Eigenvalues --- 0.10870 0.11761 0.13015 0.13604 0.16391 Eigenvalues --- 0.17409 0.17805 0.18323 0.18539 0.18759 Eigenvalues --- 0.18968 0.19574 0.19930 0.20056 0.20269 Eigenvalues --- 0.20683 0.21818 0.22042 0.23009 0.23284 Eigenvalues --- 0.24110 0.24539 0.27075 0.28428 0.29490 Eigenvalues --- 0.29988 0.30209 0.30393 0.30751 0.31230 Eigenvalues --- 0.31698 0.31770 0.32051 0.32509 0.32725 Eigenvalues --- 0.33169 0.33332 0.33422 0.33733 0.33935 Eigenvalues --- 0.34117 0.34213 0.34764 0.35121 0.35188 Eigenvalues --- 0.35684 0.36400 0.36585 0.37467 0.37621 Eigenvalues --- 0.38192 0.38397 0.38413 0.38429 0.38467 Eigenvalues --- 0.38501 0.38529 0.38567 0.38627 0.38641 Eigenvalues --- 0.38700 0.38871 0.39138 0.39290 0.39426 Eigenvalues --- 0.39576 0.39935 0.40213 0.40626 0.40823 Eigenvalues --- 0.41177 0.41256 0.41308 0.41360 0.41609 Eigenvalues --- 0.43462 0.44815 0.46927 0.47281 0.49142 Eigenvalues --- 0.51210 0.51790 0.54079 0.56288 0.58147 Eigenvalues --- 0.61627 0.68670 0.74331 0.79102 0.83949 Eigenvalues --- 1.15766 2.15778 3.50433 24.157791000.00000 RFO step: Lambda=-1.43233551D-05. Quartic linear search produced a step of 0.64044. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57395 -0.00014 -0.00058 -0.00010 -0.00068 2.57327 r2 2.54332 -0.00005 0.00076 0.00022 0.00097 2.54429 r3 2.54630 0.00003 -0.00078 -0.00020 -0.00098 2.54532 r4 2.57192 0.00016 0.00056 0.00024 0.00080 2.57271 r5 2.65516 -0.00002 0.00067 0.00013 0.00079 2.65595 r6 2.81528 0.00000 -0.00028 0.00050 0.00023 2.81550 r7 3.69392 -0.00004 -0.00042 -0.00046 -0.00088 3.69304 r8 3.55955 0.00005 -0.00030 0.00060 0.00030 3.55985 r9 3.54845 0.00005 -0.00031 0.00072 0.00042 3.54886 r10 3.55520 0.00001 -0.00016 0.00011 -0.00005 3.55515 r11 3.66291 -0.00001 -0.00011 0.00071 0.00060 3.66351 r12 3.55141 0.00004 -0.00015 0.00035 0.00020 3.55161 r13 3.56399 -0.00002 -0.00004 0.00011 0.00007 3.56406 r14 3.56122 0.00005 -0.00020 0.00040 0.00020 3.56142 r15 2.82396 -0.00001 0.00001 0.00005 0.00006 2.82402 r16 2.01682 -0.00001 0.00010 0.00006 0.00016 2.01698 r17 2.02001 0.00003 0.00012 0.00010 0.00022 2.02022 r18 2.02065 -0.00002 -0.00015 -0.00007 -0.00022 2.02043 r19 2.01966 0.00006 -0.00010 0.00009 -0.00001 2.01965 r20 2.06324 -0.00002 0.00001 0.00004 0.00005 2.06329 r21 2.05668 -0.00001 0.00005 -0.00005 0.00000 2.05668 r22 2.05484 -0.00001 0.00001 -0.00002 -0.00001 2.05483 r23 2.05653 0.00000 -0.00003 0.00005 0.00001 2.05654 r24 2.05715 -0.00001 0.00002 -0.00002 0.00000 2.05714 r25 2.05431 -0.00002 0.00008 0.00002 0.00010 2.05441 r26 2.05205 -0.00003 -0.00004 -0.00026 -0.00029 2.05175 r27 2.05746 0.00000 0.00001 -0.00005 -0.00004 2.05742 r28 2.05202 0.00000 0.00015 -0.00014 0.00001 2.05203 r29 2.05438 0.00006 -0.00007 0.00017 0.00010 2.05449 r30 2.05705 0.00000 -0.00002 -0.00001 -0.00003 2.05702 r31 2.05008 -0.00004 0.00019 -0.00028 -0.00010 2.04998 r32 2.05643 0.00002 -0.00007 0.00020 0.00013 2.05656 r33 2.05667 0.00000 -0.00005 0.00007 0.00001 2.05668 r34 2.05655 0.00000 0.00002 -0.00002 0.00000 2.05655 r35 2.05310 0.00003 0.00002 -0.00006 -0.00004 2.05306 r36 2.05517 0.00001 -0.00001 0.00014 0.00014 2.05531 r37 2.05292 0.00000 0.00014 -0.00037 -0.00023 2.05269 r38 2.05734 0.00000 0.00003 -0.00006 -0.00003 2.05731 r39 2.03826 -0.00001 -0.00019 -0.00016 -0.00035 2.03791 r40 2.04027 0.00002 -0.00006 0.00025 0.00019 2.04045 r41 2.03737 0.00000 0.00025 -0.00009 0.00016 2.03753 a1 2.12161 -0.00048 -0.00007 -0.00005 -0.00012 2.12149 a2 2.08597 -0.00044 -0.00002 0.00008 0.00005 2.08602 a3 2.11896 -0.00002 0.00000 0.00004 0.00005 2.11900 a4 2.10533 -0.00053 0.00005 -0.00012 -0.00006 2.10527 a5 2.14242 0.00038 -0.00054 -0.00028 -0.00082 2.14160 a6 1.88612 -0.00001 0.00287 -0.00047 0.00240 1.88852 a7 1.86528 0.00030 -0.00028 0.00176 0.00147 1.86676 a8 1.92308 0.00002 -0.00020 0.00023 0.00004 1.92311 a9 1.93643 -0.00081 0.00071 -0.00332 -0.00261 1.93382 a10 2.01837 0.00004 -0.00072 -0.00025 -0.00097 2.01740 a11 1.87383 -0.00009 0.00042 -0.00288 -0.00247 1.87136 a12 1.89301 -0.00017 -0.00022 0.00091 0.00068 1.89369 a13 1.97350 0.00007 -0.00025 0.00135 0.00109 1.97459 a14 2.10456 -0.00040 -0.00253 -0.00129 -0.00382 2.10074 a15 2.07237 -0.00004 0.00033 -0.00012 0.00021 2.07258 a16 2.12451 0.00004 0.00044 0.00022 0.00066 2.12517 a17 2.03595 0.00003 0.00046 0.00016 0.00062 2.03657 a18 2.07725 0.00002 -0.00017 -0.00019 -0.00037 2.07688 a19 1.88286 0.00006 -0.00015 0.00006 -0.00009 1.88277 a20 1.91865 -0.00005 0.00028 -0.00093 -0.00065 1.91800 a21 1.96360 0.00002 0.00012 0.00039 0.00051 1.96411 a22 1.95445 0.00003 -0.00020 0.00030 0.00010 1.95455 a23 1.90088 -0.00002 -0.00012 0.00009 -0.00004 1.90085 a24 1.95721 0.00003 0.00009 -0.00147 -0.00138 1.95583 a25 1.97624 0.00007 -0.00005 0.00178 0.00173 1.97797 a26 1.90085 0.00003 -0.00041 0.00129 0.00088 1.90174 a27 1.97735 0.00002 -0.00050 -0.00057 -0.00107 1.97628 a28 1.95872 -0.00003 0.00065 -0.00024 0.00041 1.95912 a29 1.91052 -0.00001 0.00000 0.00094 0.00093 1.91146 a30 1.98030 0.00005 -0.00005 0.00041 0.00035 1.98065 a31 1.94635 0.00001 -0.00008 -0.00104 -0.00112 1.94523 a32 1.91350 -0.00001 0.00045 -0.00101 -0.00056 1.91294 a33 1.94159 -0.00002 0.00006 0.00017 0.00023 1.94182 a34 1.98231 -0.00004 -0.00050 0.00079 0.00029 1.98260 a35 1.98332 0.00011 0.00000 0.00033 0.00033 1.98365 a36 1.96899 -0.00010 0.00034 -0.00146 -0.00112 1.96787 a37 1.89709 0.00002 -0.00047 0.00136 0.00090 1.89799 a38 1.90181 -0.00004 -0.00014 -0.00060 -0.00073 1.90107 a39 1.90596 0.00008 -0.00012 0.00067 0.00055 1.90651 a40 1.90051 -0.00006 0.00029 -0.00014 0.00014 1.90066 d1 -0.00094 0.00054 -0.00003 0.00019 0.00017 -0.00077 d2 -0.00024 0.00021 -0.00046 0.00060 0.00014 -0.00010 d3 0.00646 0.00037 0.00020 -0.00051 -0.00032 0.00614 d4 3.14683 0.00019 -0.00042 0.00152 0.00110 3.14792 d6 5.16393 0.00002 -0.00111 -0.00097 -0.00208 5.16186 d7 3.09357 0.00015 -0.00109 -0.00019 -0.00128 3.09229 d8 0.94836 -0.00004 -0.00076 -0.00060 -0.00136 0.94700 d10 2.66470 -0.00013 -0.00485 -0.00668 -0.01153 2.65317 d11 0.62453 -0.00029 -0.00519 -0.00528 -0.01047 0.61406 d12 4.78852 -0.00034 -0.00623 -0.00390 -0.01013 4.77839 d13 3.16722 -0.00016 0.00069 0.00223 0.00293 3.17015 d14 3.14334 0.00001 0.00003 0.00030 0.00032 3.14366 d15 3.14146 0.00003 0.00034 -0.00062 -0.00028 3.14118 d16 3.13699 0.00001 -0.00059 0.00077 0.00018 3.13717 d17 3.13449 -0.00003 -0.00041 0.00044 0.00004 3.13452 d18 9.11905 -0.00044 -0.00144 -0.00225 -0.00369 9.11536 d19 3.20144 0.00003 0.00261 0.00875 0.01136 3.21281 d20 1.12154 0.00002 0.00272 0.00835 0.01107 1.13261 d21 5.27599 -0.00008 0.00300 0.00737 0.01037 5.28636 d22 3.02089 0.00010 0.00531 0.00739 0.01270 3.03359 d23 0.95452 0.00012 0.00531 0.00863 0.01394 0.96846 d24 5.09908 0.00016 0.00492 0.00906 0.01398 5.11305 d25 3.09417 0.00010 0.01260 0.00919 0.02179 3.11597 d26 1.01809 0.00003 0.01309 0.00844 0.02153 1.03962 d27 5.15610 0.00018 0.01272 0.00985 0.02256 5.17866 d28 3.25943 -0.00001 -0.00527 -0.00635 -0.01162 3.24780 d29 1.17015 -0.00002 -0.00515 -0.00750 -0.01265 1.15751 d30 5.32322 0.00001 -0.00541 -0.00622 -0.01163 5.31159 d31 3.02773 -0.00004 -0.00710 -0.00141 -0.00851 3.01922 d32 0.96236 -0.00005 -0.00746 -0.00082 -0.00828 0.95408 d33 5.11848 -0.00003 -0.00699 -0.00172 -0.00871 5.10977 d34 1.08049 0.00009 -0.00183 0.00203 0.00020 1.08069 d35 -1.06425 -0.00003 -0.00162 0.00222 0.00060 -1.06365 d36 3.15095 0.00009 -0.00196 0.00302 0.00106 3.15201 d37 -2.49186 -0.00011 -0.04611 -0.04436 -0.09047 -2.58233 d38 1.68494 0.00011 -0.04503 -0.04312 -0.08815 1.59679 d39 -0.41372 0.00007 -0.04623 -0.04491 -0.09114 -0.50486 d5 11.04493 0.00035 -0.00016 -0.00044 -0.00060 11.04433 d9 7.06858 0.00854 0.00000 0.00000 0.00000 7.06858 Item Value Threshold Converged? Maximum Force 0.000805 0.002500 YES RMS Force 0.000163 0.001667 YES Maximum Displacement 0.091143 0.010000 NO RMS Displacement 0.015195 0.006667 NO Predicted change in Energy=-8.635175D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.361718( 1) 3 3 N 2 1.346382( 2) 1 121.552( 42) 4 4 C 3 1.346926( 3) 2 119.520( 43) 1 -0.044( 82) 0 5 5 C 4 1.361422( 4) 3 121.410( 44) 2 -0.006( 83) 0 6 6 C 1 1.405470( 5) 2 120.623( 45) 3 0.352( 84) 0 7 7 C 6 1.489900( 6) 1 122.705( 46) 2 180.363( 85) 0 8 8 Si 7 1.954272( 7) 6 108.204( 47) 1 632.793( 86) 0 9 9 C 8 1.883794( 8) 7 106.957( 48) 6 295.753( 87) 0 10 10 C 8 1.877978( 9) 7 110.186( 49) 6 177.175( 88) 0 11 11 C 8 1.881302( 10) 7 110.800( 50) 6 54.259( 89) 0 12 12 Si 7 1.938646( 11) 6 115.589( 51) 1 405.000( 90) 0 13 13 C 12 1.879432( 12) 7 107.221( 52) 6 152.015( 91) 0 14 14 C 12 1.886021( 13) 7 108.501( 53) 6 35.183( 92) 0 15 15 C 12 1.884621( 14) 7 113.136( 54) 6 273.782( 93) 0 16 16 C 3 1.494409( 15) 2 120.364( 55) 1 181.636( 94) 0 17 17 H 1 1.067342( 16) 2 118.750( 56) 3 180.119( 95) 0 18 18 H 2 1.069056( 17) 1 121.763( 57) 6 179.976( 96) 0 19 19 H 4 1.069167( 18) 3 116.687( 58) 2 179.747( 97) 0 20 20 H 5 1.068751( 19) 4 118.997( 59) 3 179.595( 98) 0 21 21 H 7 1.091845( 20) 6 107.875( 60) 1 522.272( 99) 0 22 22 H 9 1.088346( 21) 8 109.893( 61) 7 184.080(100) 0 23 23 H 9 1.087369( 22) 8 112.535( 62) 7 64.894(101) 0 24 24 H 9 1.088275( 23) 8 111.987( 63) 7 302.886(102) 0 25 25 H 10 1.088594( 24) 8 108.910( 64) 7 173.812(103) 0 26 26 H 10 1.087148( 25) 8 112.061( 65) 7 55.489(104) 0 27 27 H 10 1.085742( 26) 8 113.329( 66) 7 292.956(105) 0 28 28 H 11 1.088739( 27) 8 108.962( 67) 7 178.532(106) 0 29 29 H 11 1.085886( 28) 8 113.233( 68) 7 59.566(107) 0 30 30 H 11 1.087188( 29) 8 112.250( 69) 7 296.715(108) 0 31 31 H 13 1.088528( 30) 12 109.518( 70) 7 186.085(109) 0 32 32 H 13 1.084803( 31) 12 113.483( 71) 7 66.320(110) 0 33 33 H 13 1.088283( 32) 12 111.454( 72) 7 304.332(111) 0 34 34 H 14 1.088350( 33) 12 109.603( 73) 7 172.988(112) 0 35 35 H 14 1.088281( 34) 12 111.258( 74) 7 54.665(113) 0 36 36 H 14 1.086432( 35) 12 113.595( 75) 7 292.768(114) 0 37 37 H 15 1.087621( 36) 12 113.655( 76) 7 61.919(115) 0 38 38 H 15 1.086239( 37) 12 112.751( 77) 7 -60.942(116) 0 39 39 H 15 1.088681( 38) 12 108.747( 78) 7 180.597(117) 0 40 40 H 16 1.078416( 39) 3 108.923( 79) 2 -147.956(118) 0 41 41 H 16 1.079761( 40) 3 109.235( 80) 2 91.489(119) 0 42 42 H 16 1.078215( 41) 3 108.900( 81) 2 -28.926(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.361718 3 7 0 1.147338 0.000000 2.066247 4 6 0 2.326209 -0.000902 1.414730 5 6 0 2.385169 -0.001936 0.054586 6 6 0 1.209439 -0.007427 -0.715925 7 6 0 1.263625 0.000176 -2.204820 8 14 0 1.178053 -1.849988 -2.828321 9 6 0 2.731860 -2.712685 -2.203727 10 6 0 1.155765 -1.900865 -4.705477 11 6 0 -0.329439 -2.724629 -2.119967 12 14 0 0.070151 1.252569 -3.079738 13 6 0 0.859670 1.720490 -4.719852 14 6 0 -0.053164 2.804837 -2.015627 15 6 0 -1.657389 0.554621 -3.363053 16 6 0 1.116612 -0.036815 3.559887 17 1 0 -0.935765 0.001939 -0.513380 18 1 0 -0.908927 0.005959 1.924477 19 1 0 3.208543 0.003361 2.018540 20 1 0 3.341489 0.003978 -0.422536 21 1 0 2.267871 0.308833 -2.502048 22 1 0 2.768871 -3.731161 -2.585607 23 1 0 2.764903 -2.777665 -1.118805 24 1 0 3.638362 -2.213205 -2.540055 25 1 0 1.219177 -2.937684 -5.031086 26 1 0 2.004497 -1.377175 -5.138249 27 1 0 0.249974 -1.485051 -5.136148 28 1 0 -0.362066 -3.742065 -2.506117 29 1 0 -1.267421 -2.250693 -2.393326 30 1 0 -0.290451 -2.799435 -1.036056 31 1 0 0.273479 2.505064 -5.194949 32 1 0 0.920229 0.895335 -5.421457 33 1 0 1.864714 2.113778 -4.579958 34 1 0 -0.618248 3.568071 -2.547286 35 1 0 0.931085 3.220328 -1.808321 36 1 0 -0.552317 2.641564 -1.064563 37 1 0 -2.179700 0.296325 -2.444688 38 1 0 -1.655668 -0.325524 -3.999651 39 1 0 -2.261406 1.308613 -3.864936 40 1 0 1.965763 0.508074 3.940701 41 1 0 1.151012 -1.063920 3.891182 42 1 0 0.209525 0.434895 3.902277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361718 0.000000 3 N 2.363422 1.346382 0.000000 4 C 2.722629 2.326813 1.346926 0.000000 5 C 2.385794 2.719858 2.361992 1.361422 0.000000 6 C 1.405470 2.404038 2.782875 2.405600 1.405724 7 C 2.541256 3.783774 4.272650 3.772298 2.522455 8 Si 3.579059 4.729344 5.232608 4.768738 3.630919 9 C 4.436004 5.247297 5.301137 4.539994 3.545184 10 C 5.204863 6.462193 7.033463 6.514348 5.270253 11 C 3.467909 4.433313 5.208538 5.192806 4.417107 12 Si 3.325453 4.615234 5.404667 5.182782 4.093541 13 C 5.096678 6.378449 7.006710 6.538121 5.299921 14 C 3.454372 4.390489 5.096078 5.030004 4.255494 15 C 3.790075 5.037659 6.136073 6.245388 5.322808 16 C 3.731082 2.465790 1.494409 2.462948 3.727947 17 H 1.067342 2.095627 3.315690 3.789207 3.369155 18 H 2.128332 1.069056 2.061155 3.275056 3.787825 19 H 3.790681 3.275084 2.061759 1.069167 2.129574 20 H 3.368101 3.788024 3.317884 2.099134 1.068751 21 H 3.390997 4.490803 4.713841 3.929439 2.578123 22 H 5.317290 6.096686 6.179861 5.487575 4.585299 23 H 4.075762 4.638223 4.525096 3.784398 3.037386 24 H 4.958612 5.775793 5.685199 4.717664 3.632129 25 H 5.952160 7.140331 7.681620 7.169292 5.986836 26 H 5.684736 6.940043 7.384856 6.703668 5.385325 27 H 5.352372 6.670092 7.408450 7.030466 5.805378 28 H 4.518270 5.393912 6.098185 6.049476 5.300289 29 H 3.521361 4.557667 5.548375 5.698861 4.938683 30 H 2.999102 3.697367 4.419091 4.548082 4.021746 31 H 5.773875 7.024245 7.730714 7.360803 6.188853 32 H 5.571413 6.903616 7.544463 7.036581 5.739181 33 H 5.377847 6.576377 7.011044 6.373472 5.121145 34 H 4.427417 5.328572 6.093694 6.091384 5.341835 35 H 3.808865 4.613738 5.042772 4.765580 3.995969 36 H 2.901070 3.629016 4.434936 4.627681 4.107239 37 H 3.288678 4.396320 5.612979 5.940258 5.212807 38 H 4.341015 5.620630 6.690137 6.728762 5.733228 39 H 4.665207 5.843316 6.964979 7.115891 6.218589 40 H 4.433000 3.282303 2.107495 2.601828 3.941814 41 H 4.195003 2.975725 2.112422 2.940052 4.167783 42 H 3.932023 2.586015 2.107044 3.295172 4.441731 6 7 8 9 10 6 C 0.000000 7 C 1.489900 0.000000 8 Si 2.803253 1.954272 0.000000 9 C 3.442345 3.084692 1.883794 0.000000 10 C 4.416391 3.143068 1.877978 3.066249 0.000000 11 C 3.423838 3.157469 1.881302 3.062469 3.093425 12 Si 2.910872 1.938646 3.304015 4.855443 3.710219 13 C 4.374867 3.073768 4.053094 5.430379 3.633468 14 C 3.345478 3.104167 4.883007 6.183429 5.553416 15 C 3.942320 3.190805 3.756037 5.593285 3.968041 16 C 4.276921 5.766700 6.640826 6.556566 8.473043 17 H 2.154765 2.774580 3.640991 4.865998 5.056564 18 H 3.385170 4.665952 5.512632 6.139090 7.201057 19 H 3.387305 4.649676 5.572239 5.042982 7.283706 20 H 2.152172 2.737530 3.729001 3.305230 5.171983 21 H 2.100127 1.091845 2.440218 3.071457 3.312800 22 H 4.449014 4.041489 2.475565 1.088346 3.232019 23 H 3.202499 3.339111 2.510203 1.087369 4.027694 24 H 3.754007 3.263558 2.503626 1.088275 3.309063 25 H 5.216043 4.076858 2.457020 3.214466 1.088594 26 H 4.697369 3.324303 2.498466 3.305157 1.087148 27 H 4.758394 3.438906 2.514076 4.033105 1.085742 28 H 4.429665 4.091212 2.460841 3.274667 3.245152 29 H 3.739083 3.392364 2.515975 4.030339 3.367529 30 H 3.185508 3.408663 2.504030 3.241196 4.045197 31 H 5.220181 4.024391 5.038419 6.497380 4.519980 32 H 4.800068 3.356484 3.785185 5.162712 2.896004 33 H 4.456417 3.235723 4.387616 5.449143 4.078691 34 H 4.413446 4.048284 5.714984 7.126650 6.141186 35 H 3.418949 3.261468 5.177789 6.212872 5.888176 36 H 3.200389 3.402171 5.126311 6.383690 6.066916 37 H 3.816694 3.464351 4.003541 5.765035 4.589568 38 H 4.369539 3.442349 3.424322 5.307945 3.299097 39 H 4.867750 4.110211 4.783431 6.622926 4.762805 40 H 4.745729 6.206319 7.211144 6.979555 9.011963 41 H 4.727053 6.189202 6.765379 6.508873 8.637306 42 H 4.745869 6.212628 7.173541 7.317973 8.969090 11 12 13 14 15 11 C 0.000000 12 Si 4.110831 0.000000 13 C 5.285117 1.879432 0.000000 14 C 5.537347 1.886021 3.053180 0.000000 15 C 3.749959 1.884621 3.088000 3.074503 0.000000 16 C 6.447957 6.844137 8.468070 6.366295 7.481442 17 H 3.222255 3.026903 4.885838 3.300298 2.991126 18 H 4.914208 5.249267 7.086230 4.908204 5.368351 19 H 6.089868 6.115755 7.339732 5.895889 7.276175 20 H 4.878759 4.395606 5.250978 4.680430 5.825687 21 H 4.011720 2.460556 2.982358 3.442942 4.026091 22 H 3.290813 5.689008 6.157966 7.141990 6.210002 23 H 3.252705 5.229697 6.068843 6.317446 5.974734 24 H 4.022620 5.003495 5.286454 6.251650 6.031846 25 H 3.304273 4.763007 4.682381 6.609720 4.822153 26 H 4.046346 3.859367 3.328845 5.610166 4.504728 27 H 3.312042 3.428661 3.289456 5.313444 3.307894 28 H 1.088739 5.046010 6.019366 6.572513 4.568776 29 H 1.085886 3.812231 5.070259 5.213008 2.993699 30 H 1.087188 4.552516 5.943303 5.694184 4.305011 31 H 6.096615 2.466618 1.088528 3.210085 3.299746 32 H 5.056248 2.516723 1.084803 4.024099 3.316207 33 H 5.854575 2.492548 1.088283 3.275914 4.039436 34 H 6.313801 2.473651 3.212140 1.088350 3.290315 35 H 6.085109 2.495954 3.275917 1.088281 4.027826 36 H 5.473535 2.525413 4.025323 1.086432 3.295387 37 H 3.557396 2.525772 4.054921 3.316456 1.087621 38 H 3.323823 2.512980 3.321413 4.037763 1.086239 39 H 4.800463 2.460861 3.262152 3.245761 1.088681 40 H 7.242239 7.309869 8.814680 6.695449 8.153172 41 H 6.409649 7.424831 9.054708 7.162940 7.945484 42 H 6.822060 7.031113 8.741656 6.380221 7.502314 16 17 18 19 20 16 C 0.000000 17 H 4.561278 0.000000 18 H 2.603690 2.438008 0.000000 19 H 2.598758 4.856533 4.118545 0.000000 20 H 4.561955 4.278220 4.855359 2.444693 0.000000 21 H 6.179962 3.783157 5.456914 4.627515 2.360077 22 H 7.358346 5.652830 6.916149 5.944589 4.354082 23 H 5.667388 4.667728 5.523328 4.215905 2.924856 24 H 6.950193 5.471463 6.747931 5.087111 3.080247 25 H 9.068096 5.804725 7.846892 7.893323 5.864837 26 H 8.845478 5.651240 7.764226 7.387505 5.092454 27 H 8.858300 4.998710 7.308802 7.884038 5.830336 28 H 7.260287 4.279918 5.828971 6.873862 5.664845 29 H 6.784217 2.952718 4.885122 6.676793 5.496326 30 H 5.543879 2.921868 4.125228 5.424867 4.628879 31 H 9.155281 5.444722 7.637397 8.179703 6.200327 32 H 9.031722 5.322790 7.622306 7.834893 5.625499 33 H 8.452324 5.370253 7.378595 7.056906 4.890428 34 H 7.300856 4.117632 5.724491 6.942496 5.735577 35 H 6.281803 3.939547 5.258478 5.493683 4.251512 36 H 5.598622 2.723685 4.000993 5.532604 4.746660 37 H 6.857957 2.316029 4.559472 7.002813 5.887113 38 H 8.057015 3.574854 5.980200 7.745149 6.154340 39 H 8.267356 3.833751 6.086330 8.138754 6.704075 40 H 1.078416 5.339839 3.546988 2.343916 4.602670 41 H 1.079761 4.989074 3.042354 2.979817 4.954468 42 H 1.078215 4.582267 2.312275 3.567744 5.357135 21 22 23 24 25 21 H 0.000000 22 H 4.071797 0.000000 23 H 3.418607 1.749479 0.000000 24 H 2.870603 1.749938 1.761107 0.000000 25 H 4.246841 3.001919 4.209610 3.547190 0.000000 26 H 3.140309 3.555489 4.323832 3.181049 1.750257 27 H 3.772057 4.230261 4.912715 4.330252 1.749439 28 H 4.829737 3.131964 3.554242 4.282755 3.085908 29 H 4.365923 4.303534 4.261659 4.908119 3.689567 30 H 4.284329 3.553684 3.056552 4.247499 4.272979 31 H 4.006588 7.205980 7.122455 6.374399 5.526726 32 H 3.268497 5.732712 5.950342 5.035250 3.864427 33 H 2.781740 6.241655 6.059385 5.101942 5.112485 34 H 4.353661 8.046914 7.331755 7.179270 7.202100 35 H 3.277966 7.232208 6.309853 6.114578 6.956315 36 H 3.932107 7.345440 6.354128 6.580854 7.071033 37 H 4.447959 6.381916 5.971305 6.336930 5.357297 38 H 4.247279 5.759724 5.818394 5.806936 4.018951 39 H 4.834395 7.234617 7.035814 6.997554 5.612967 40 H 6.452905 7.823605 6.085500 7.225174 9.639689 41 H 6.633643 7.188911 5.535480 6.990606 9.117154 42 H 6.728155 8.123972 6.485505 7.763569 9.602013 26 27 28 29 30 26 H 0.000000 27 H 1.757838 0.000000 28 H 4.256929 3.519342 0.000000 29 H 4.359253 3.226727 1.748308 0.000000 30 H 4.910967 4.339403 1.747786 1.760047 0.000000 31 H 4.251049 3.990618 6.830839 5.730679 6.764031 32 H 2.533800 2.489353 5.625741 4.883941 5.860786 33 H 3.538076 3.983504 6.599263 5.800020 6.429902 34 H 6.168252 5.743697 7.314739 5.856888 6.552587 35 H 5.777341 5.803356 7.115762 5.925177 6.190807 36 H 6.267574 5.852387 6.547137 5.119684 5.447372 37 H 5.250084 4.039873 4.429013 2.705955 3.890660 38 H 3.974819 2.503517 3.946746 2.537182 4.094746 39 H 5.199299 3.965799 5.564461 3.977725 5.363141 40 H 9.272702 9.450168 8.064982 7.627855 6.387349 41 H 9.075086 9.081955 7.098401 6.837564 5.419180 42 H 9.393436 9.240182 7.670803 7.002026 5.924357 31 32 33 34 35 31 H 0.000000 32 H 1.749520 0.000000 33 H 1.750242 1.756353 0.000000 34 H 2.989194 4.215601 3.523042 0.000000 35 H 3.523251 4.296565 3.126994 1.751407 0.000000 36 H 4.214340 4.919374 4.298675 1.749637 1.757448 37 H 4.296574 4.339300 4.921362 3.626704 4.316450 38 H 3.628026 3.185478 4.322041 4.283186 4.905740 39 H 3.102591 3.566000 4.264318 3.088903 4.251625 40 H 9.503257 9.428315 8.671225 7.624610 6.440352 41 H 9.801300 9.519306 9.075646 8.126468 7.133546 42 H 9.330017 9.362111 8.803784 7.217954 6.394546 36 37 38 39 40 36 H 0.000000 37 H 3.170690 0.000000 38 H 4.316913 1.754769 0.000000 39 H 3.541163 1.745997 1.747990 0.000000 40 H 5.995429 7.615964 8.766917 8.912788 0.000000 41 H 6.418048 7.286094 8.407611 8.799482 1.771280 42 H 5.488104 6.783183 8.154609 8.197468 1.758182 41 42 41 H 0.000000 42 H 1.770019 0.000000 Interatomic angles: C1-C2-N3=121.5522 C2-N3-C4=119.52 N3-C4-C5=121.4099 C2-C1-C6=120.6229 C1-C6-C7=122.7048 C6-C7-Si8=108.2043 C7-Si8-C9=106.9574 C7-Si8-C10=110.1863 C9-Si8-C10=109.1959 C7-Si8-C11=110.7998 C9-Si8-C11=108.8558 C10-Si8-C11=110.7477 C6-C7-Si12=115.5886 Si8-C7-Si12=116.1458 C7-Si12-C13=107.2212 C7-Si12-C14=108.5007 C13-Si12-C14=108.3561 C7-Si12-C15=113.1358 C13-Si12-C15=110.2481 C14-Si12-C15=109.2497 C2-N3-C16=120.3635 C4-N3-C16=120.0951 C2-C1-H17=118.75 C6-C1-H17=120.6267 C1-C2-H18=121.763 N3-C2-H18=116.6838 N3-C4-H19=116.6867 C5-C4-H19=121.9029 C4-C5-H20=118.9966 C6-C7-H21=107.8747 Si8-C7-H21=102.771 Si12-C7-H21=105.1146 Si8-C9-H22=109.8932 Si8-C9-H23=112.535 H22-C9-H23=107.0457 Si8-C9-H24=111.9875 H22-C9-H24=107.0218 H23-C9-H24=108.0874 Si8-C10-H25=108.9105 Si8-C10-H26=112.0608 H25-C10-H26=107.1127 Si8-C10-H27=113.3292 H25-C10-H27=107.1404 H26-C10-H27=107.994 Si8-C11-H28=108.9616 Si8-C11-H29=113.2325 H28-C11-H29=107.0194 Si8-C11-H30=112.2496 H28-C11-H30=106.8808 H29-C11-H30=108.179 Si12-C13-H31=109.5183 Si12-C13-H32=113.4829 H31-C13-H32=107.2194 Si12-C13-H33=111.4537 H31-C13-H33=107.0352 H32-C13-H33=107.8466 Si12-C14-H34=109.6035 Si12-C14-H35=111.2579 H34-C14-H35=107.1512 Si12-C14-H36=113.5945 H34-C14-H36=107.1262 H35-C14-H36=107.827 Si12-C15-H37=113.6546 Si12-C15-H38=112.7507 H37-C15-H38=107.6491 Si12-C15-H39=108.7468 H37-C15-H39=106.6962 H38-C15-H39=106.9703 N3-C16-H40=108.9235 N3-C16-H41=109.235 H40-C16-H41=110.3158 N3-C16-H42=108.8995 H40-C16-H42=109.2231 H41-C16-H42=110.214 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.386629 -0.544726 0.830533 2 6 0 -2.736310 -0.589531 1.005546 3 7 0 -3.585198 -0.171513 0.047738 4 6 0 -3.094148 0.304082 -1.112818 5 6 0 -1.753746 0.372462 -1.341103 6 6 0 -0.835625 -0.049237 -0.363717 7 6 0 0.632849 0.013576 -0.607517 8 14 0 1.297884 1.708000 0.103704 9 6 0 0.491576 3.080809 -0.903243 10 6 0 3.162358 1.808130 -0.097577 11 6 0 0.810580 1.911873 1.909325 12 14 0 1.632432 -1.571935 -0.112202 13 6 0 3.145367 -1.646033 -1.224767 14 6 0 0.563864 -3.086368 -0.461101 15 6 0 2.153490 -1.583054 1.698921 16 6 0 -5.060889 -0.198513 0.281973 17 1 0 -0.755006 -0.889463 1.618841 18 1 0 -3.174914 -0.963066 1.906090 19 1 0 -3.808508 0.619576 -1.843072 20 1 0 -1.406472 0.750451 -2.278522 21 1 0 0.789669 0.124789 -1.682303 22 1 0 0.884938 4.047172 -0.593557 23 1 0 -0.586835 3.117763 -0.768949 24 1 0 0.696285 2.979682 -1.967296 25 1 0 3.496836 2.799716 0.202286 26 1 0 3.469771 1.665628 -1.130573 27 1 0 3.700056 1.090389 0.514439 28 1 0 1.217293 2.850638 2.281690 29 1 0 1.195457 1.122958 2.548569 30 1 0 -0.267419 1.960211 2.041844 31 1 0 3.678013 -2.579602 -1.052632 32 1 0 3.848795 -0.838438 -1.052209 33 1 0 2.867186 -1.626971 -2.276723 34 1 0 1.150215 -3.990272 -0.307296 35 1 0 0.221166 -3.098003 -1.493951 36 1 0 -0.310120 -3.158985 0.180158 37 1 0 1.316796 -1.575839 2.393767 38 1 0 2.801273 -0.749493 1.954792 39 1 0 2.715618 -2.494383 1.895690 40 1 0 -5.560335 -0.387179 -0.655012 41 1 0 -5.373889 0.751341 0.689029 42 1 0 -5.290330 -0.993754 0.972984 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5648758 0.3064869 0.2445484 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1429.5674144818 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.68001363 A.U. after 11 cycles Convg = 0.3454D-08 -V/T = 2.0050 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000054789 -0.003701124 0.000074087 2 6 -0.000031345 0.000071647 -0.000018438 3 7 0.000224708 -0.000281916 0.000010947 4 6 -0.000034169 0.000041373 0.000014177 5 6 -0.000022415 0.000004622 -0.000078763 6 6 0.001072749 0.006618209 0.000017617 7 6 -0.003064565 -0.004853682 -0.000018811 8 14 0.000226507 0.000024220 -0.000162204 9 6 -0.000053198 0.000011123 0.000058175 10 6 0.000008650 -0.000007665 0.000027556 11 6 -0.000009658 -0.000013230 -0.000005767 12 14 0.001815957 0.002002377 0.000231564 13 6 -0.000034923 0.000010858 -0.000005952 14 6 0.000060841 0.000028661 -0.000000506 15 6 0.000072903 -0.000106118 -0.000064019 16 6 -0.000104049 0.000157085 -0.000010030 17 1 0.000026957 -0.000012250 0.000011624 18 1 -0.000011229 -0.000023669 0.000023496 19 1 -0.000010162 0.000000600 -0.000017514 20 1 0.000040965 0.000028077 -0.000067346 21 1 -0.000040589 0.000052015 0.000014911 22 1 -0.000024306 -0.000017462 0.000039164 23 1 0.000001386 0.000022217 0.000002411 24 1 -0.000001426 -0.000006622 -0.000017044 25 1 -0.000052734 0.000000220 0.000006098 26 1 0.000018983 -0.000043064 -0.000014713 27 1 0.000021841 0.000047054 -0.000003311 28 1 -0.000000895 -0.000003121 0.000014828 29 1 -0.000014182 0.000003119 -0.000016567 30 1 0.000012863 0.000022566 0.000012610 31 1 -0.000005684 -0.000008398 -0.000000228 32 1 -0.000000997 -0.000026844 -0.000027968 33 1 -0.000023460 -0.000005558 0.000011994 34 1 0.000013988 0.000002535 -0.000004484 35 1 0.000000031 0.000011075 0.000018068 36 1 -0.000029222 -0.000006121 -0.000014428 37 1 0.000030466 0.000021540 -0.000000541 38 1 -0.000055607 -0.000078000 -0.000015390 39 1 0.000057045 0.000033421 -0.000018738 40 1 0.000017043 -0.000032462 -0.000007503 41 1 0.000012827 0.000029976 -0.000023010 42 1 -0.000057102 -0.000017283 0.000023947 ------------------------------------------------------------------- Cartesian Forces: Max 0.006618209 RMS 0.000887826 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000150( 1) 3 N 2 -0.000024( 2) 1 -0.000528( 42) 4 C 3 0.000050( 3) 2 -0.000436( 43) 1 0.000286( 82) 0 5 C 4 0.000147( 4) 3 -0.000053( 44) 2 0.000069( 83) 0 6 C 1 -0.000050( 5) 2 -0.000616( 45) 3 0.000112( 84) 0 7 C 6 -0.000100( 6) 1 0.000560( 46) 2 0.000037( 85) 0 8 Si 7 -0.000024( 7) 6 -0.000176( 47) 1 0.000011( 86) 0 9 C 8 -0.000041( 8) 7 -0.000088( 48) 6 0.000334( 87) 0 10 C 8 -0.000015( 9) 7 0.000038( 49) 6 0.000067( 88) 0 11 C 8 0.000007( 10) 7 -0.000091( 50) 6 0.000013( 89) 0 12 Si 7 -0.000006( 11) 6 0.000122( 51) 1 0.008606( 90) 0 13 C 12 -0.000015( 12) 7 0.000130( 52) 6 0.000187( 91) 0 14 C 12 0.000026( 13) 7 -0.000019( 53) 6 0.000083( 92) 0 15 C 12 -0.000033( 14) 7 -0.000199( 54) 6 -0.000346( 93) 0 16 C 3 -0.000017( 15) 2 -0.000328( 55) 1 -0.000255( 94) 0 17 H 1 -0.000029( 16) 2 0.000006( 56) 3 -0.000022( 95) 0 18 H 2 0.000022( 17) 1 0.000029( 57) 6 0.000041( 96) 0 19 H 4 -0.000018( 18) 3 0.000018( 58) 2 -0.000001( 97) 0 20 H 5 0.000067( 19) 4 0.000085( 59) 3 -0.000049( 98) 0 21 H 7 -0.000027( 20) 6 -0.000017( 60) 1 -0.000121( 99) 0 22 H 9 0.000002( 21) 8 0.000001( 61) 7 -0.000095( 100) 0 23 H 9 0.000001( 22) 8 -0.000019( 62) 7 -0.000039( 101) 0 24 H 9 0.000001( 23) 8 -0.000009( 63) 7 -0.000034( 102) 0 25 H 10 -0.000005( 24) 8 -0.000008( 64) 7 0.000103( 103) 0 26 H 10 0.000000( 25) 8 0.000035( 65) 7 0.000088( 104) 0 27 H 10 0.000001( 26) 8 0.000003( 66) 7 0.000098( 105) 0 28 H 11 -0.000002( 27) 8 0.000018( 67) 7 0.000023( 106) 0 29 H 11 0.000018( 28) 8 -0.000007( 68) 7 0.000024( 107) 0 30 H 11 0.000011( 29) 8 -0.000045( 69) 7 0.000028( 108) 0 31 H 13 -0.000003( 30) 12 -0.000007( 70) 7 -0.000018( 109) 0 32 H 13 0.000038( 31) 12 0.000004( 71) 7 0.000009( 110) 0 33 H 13 -0.000022( 32) 12 -0.000030( 72) 7 -0.000009( 111) 0 34 H 14 -0.000003( 33) 12 -0.000001( 73) 7 -0.000028( 112) 0 35 H 14 0.000008( 34) 12 0.000036( 74) 7 -0.000017( 113) 0 36 H 14 0.000002( 35) 12 -0.000027( 75) 7 -0.000057( 114) 0 37 H 15 -0.000020( 36) 12 -0.000062( 76) 7 0.000016( 115) 0 38 H 15 0.000072( 37) 12 0.000121( 77) 7 0.000052( 116) 0 39 H 15 0.000000( 38) 12 -0.000134( 78) 7 0.000041( 117) 0 40 H 16 -0.000006( 39) 3 -0.000011( 79) 2 -0.000071( 118) 0 41 H 16 -0.000035( 40) 3 -0.000027( 80) 2 0.000026( 119) 0 42 H 16 0.000048( 41) 3 0.000021( 81) 2 0.000080( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.008606284 RMS 0.000796472 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 6 out of a maximum of 130 on scan point 23 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 3 4 5 6 Trust test= 1.18D+00 RLast= 1.66D-01 DXMaxT set to 9.44D-01 Eigenvalues --- 0.00043 0.00281 0.00306 0.00463 0.00731 Eigenvalues --- 0.00820 0.01798 0.03594 0.03710 0.04208 Eigenvalues --- 0.05539 0.07059 0.07874 0.07973 0.08155 Eigenvalues --- 0.08166 0.08315 0.08401 0.08745 0.08882 Eigenvalues --- 0.09195 0.09234 0.09483 0.09975 0.10162 Eigenvalues --- 0.10870 0.11761 0.13015 0.13604 0.16391 Eigenvalues --- 0.17409 0.17805 0.18323 0.18539 0.18759 Eigenvalues --- 0.18968 0.19574 0.19929 0.20056 0.20269 Eigenvalues --- 0.20683 0.21818 0.22043 0.23009 0.23283 Eigenvalues --- 0.24109 0.24538 0.27075 0.28428 0.29490 Eigenvalues --- 0.29988 0.30209 0.30393 0.30751 0.31230 Eigenvalues --- 0.31698 0.31770 0.32051 0.32509 0.32725 Eigenvalues --- 0.33169 0.33332 0.33422 0.33733 0.33935 Eigenvalues --- 0.34117 0.34213 0.34764 0.35121 0.35188 Eigenvalues --- 0.35684 0.36400 0.36585 0.37467 0.37620 Eigenvalues --- 0.38192 0.38397 0.38413 0.38429 0.38467 Eigenvalues --- 0.38501 0.38529 0.38567 0.38627 0.38641 Eigenvalues --- 0.38700 0.38871 0.39138 0.39290 0.39426 Eigenvalues --- 0.39576 0.39935 0.40213 0.40626 0.40823 Eigenvalues --- 0.41177 0.41256 0.41308 0.41360 0.41609 Eigenvalues --- 0.43462 0.44814 0.46928 0.47281 0.49142 Eigenvalues --- 0.51209 0.51790 0.54079 0.56288 0.58146 Eigenvalues --- 0.61627 0.68668 0.74331 0.79103 0.83950 Eigenvalues --- 1.15765 2.15777 3.50433 24.157791000.00000 RFO step: Lambda=-5.31862946D-06. Quartic linear search produced a step of 0.03853. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57327 -0.00015 -0.00003 -0.00021 -0.00023 2.57304 r2 2.54429 -0.00002 0.00004 0.00030 0.00034 2.54463 r3 2.54532 0.00005 -0.00004 -0.00030 -0.00033 2.54499 r4 2.57271 0.00015 0.00003 0.00020 0.00023 2.57295 r5 2.65595 -0.00005 0.00003 0.00022 0.00025 2.65620 r6 2.81550 -0.00010 0.00001 -0.00015 -0.00014 2.81536 r7 3.69304 -0.00002 -0.00003 0.00007 0.00004 3.69308 r8 3.55985 -0.00004 0.00001 -0.00014 -0.00013 3.55973 r9 3.54886 -0.00002 0.00002 -0.00024 -0.00022 3.54864 r10 3.55515 0.00001 0.00000 0.00006 0.00005 3.55520 r11 3.66351 -0.00001 0.00002 -0.00014 -0.00011 3.66340 r12 3.55161 -0.00002 0.00001 -0.00009 -0.00008 3.55153 r13 3.56406 0.00003 0.00000 0.00007 0.00008 3.56414 r14 3.56142 -0.00003 0.00001 -0.00015 -0.00014 3.56128 r15 2.82402 -0.00002 0.00000 -0.00003 -0.00003 2.82400 r16 2.01698 -0.00003 0.00001 -0.00001 0.00000 2.01698 r17 2.02022 0.00002 0.00001 0.00005 0.00006 2.02029 r18 2.02043 -0.00002 -0.00001 -0.00006 -0.00006 2.02037 r19 2.01965 0.00007 0.00000 -0.00001 -0.00001 2.01964 r20 2.06329 -0.00003 0.00000 0.00000 0.00000 2.06329 r21 2.05668 0.00000 0.00000 0.00003 0.00003 2.05670 r22 2.05483 0.00000 0.00000 -0.00004 -0.00004 2.05478 r23 2.05654 0.00000 0.00000 0.00000 0.00000 2.05654 r24 2.05714 -0.00001 0.00000 0.00001 0.00001 2.05715 r25 2.05441 0.00000 0.00000 0.00003 0.00004 2.05445 r26 2.05175 0.00000 -0.00001 0.00000 -0.00001 2.05175 r27 2.05742 0.00000 0.00000 0.00000 -0.00001 2.05741 r28 2.05203 0.00002 0.00000 0.00005 0.00005 2.05207 r29 2.05449 0.00001 0.00000 0.00001 0.00001 2.05450 r30 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 r31 2.04998 0.00004 0.00000 0.00012 0.00011 2.05009 r32 2.05656 -0.00002 0.00001 -0.00008 -0.00007 2.05648 r33 2.05668 0.00000 0.00000 -0.00003 -0.00003 2.05665 r34 2.05655 0.00001 0.00000 0.00000 0.00000 2.05655 r35 2.05306 0.00000 0.00000 0.00006 0.00006 2.05312 r36 2.05531 -0.00002 0.00001 0.00000 0.00001 2.05531 r37 2.05269 0.00007 -0.00001 0.00009 0.00008 2.05277 r38 2.05731 0.00000 0.00000 0.00002 0.00002 2.05733 r39 2.03791 -0.00001 -0.00001 -0.00005 -0.00006 2.03785 r40 2.04045 -0.00004 0.00001 -0.00009 -0.00008 2.04037 r41 2.03753 0.00005 0.00001 0.00014 0.00015 2.03768 a1 2.12149 -0.00053 0.00000 0.00002 0.00001 2.12150 a2 2.08602 -0.00044 0.00000 0.00002 0.00002 2.08604 a3 2.11900 -0.00005 0.00000 -0.00003 -0.00003 2.11897 a4 2.10527 -0.00062 0.00000 -0.00008 -0.00008 2.10519 a5 2.14160 0.00056 -0.00003 0.00021 0.00018 2.14178 a6 1.88852 -0.00018 0.00009 0.00038 0.00048 1.88900 a7 1.86676 -0.00009 0.00006 0.00009 0.00015 1.86691 a8 1.92311 0.00004 0.00000 0.00007 0.00007 1.92319 a9 1.93382 -0.00009 -0.00010 0.00048 0.00038 1.93421 a10 2.01740 0.00012 -0.00004 0.00010 0.00006 2.01746 a11 1.87136 0.00013 -0.00010 0.00070 0.00061 1.87197 a12 1.89369 -0.00002 0.00003 -0.00013 -0.00010 1.89359 a13 1.97459 -0.00020 0.00004 -0.00070 -0.00066 1.97393 a14 2.10074 -0.00033 -0.00015 -0.00107 -0.00122 2.09952 a15 2.07258 0.00001 0.00001 0.00017 0.00018 2.07275 a16 2.12517 0.00003 0.00003 0.00017 0.00019 2.12536 a17 2.03657 0.00002 0.00002 0.00015 0.00017 2.03674 a18 2.07688 0.00008 -0.00001 0.00005 0.00003 2.07692 a19 1.88277 -0.00002 0.00000 -0.00017 -0.00018 1.88259 a20 1.91800 0.00000 -0.00003 -0.00008 -0.00010 1.91789 a21 1.96411 -0.00002 0.00002 0.00005 0.00007 1.96418 a22 1.95455 -0.00001 0.00000 0.00014 0.00014 1.95469 a23 1.90085 -0.00001 0.00000 -0.00007 -0.00007 1.90077 a24 1.95583 0.00003 -0.00005 0.00037 0.00031 1.95614 a25 1.97797 0.00000 0.00007 -0.00026 -0.00019 1.97778 a26 1.90174 0.00002 0.00003 -0.00012 -0.00008 1.90166 a27 1.97628 -0.00001 -0.00004 0.00013 0.00009 1.97637 a28 1.95912 -0.00005 0.00002 -0.00015 -0.00014 1.95899 a29 1.91146 -0.00001 0.00004 -0.00017 -0.00013 1.91132 a30 1.98065 0.00000 0.00001 -0.00002 -0.00001 1.98064 a31 1.94523 -0.00003 -0.00004 0.00011 0.00007 1.94530 a32 1.91294 0.00000 -0.00002 0.00017 0.00015 1.91309 a33 1.94182 0.00004 0.00001 0.00045 0.00045 1.94227 a34 1.98260 -0.00003 0.00001 -0.00063 -0.00062 1.98198 a35 1.98365 -0.00006 0.00001 -0.00028 -0.00026 1.98338 a36 1.96787 0.00012 -0.00004 0.00128 0.00123 1.96911 a37 1.89799 -0.00013 0.00003 -0.00114 -0.00111 1.89688 a38 1.90107 -0.00001 -0.00003 0.00008 0.00005 1.90112 a39 1.90651 -0.00003 0.00002 -0.00027 -0.00025 1.90626 a40 1.90066 0.00002 0.00001 0.00021 0.00021 1.90087 d1 -0.00077 0.00029 0.00001 -0.00002 -0.00002 -0.00079 d2 -0.00010 0.00007 0.00001 -0.00020 -0.00019 -0.00029 d3 0.00614 0.00011 -0.00001 0.00006 0.00005 0.00619 d4 3.14792 0.00004 0.00004 -0.00059 -0.00054 3.14738 d6 5.16186 0.00033 -0.00008 0.00188 0.00180 5.16366 d7 3.09229 0.00007 -0.00005 0.00110 0.00105 3.09334 d8 0.94700 0.00001 -0.00005 0.00139 0.00133 0.94833 d10 2.65317 0.00019 -0.00044 0.00025 -0.00020 2.65297 d11 0.61406 0.00008 -0.00040 -0.00037 -0.00077 0.61328 d12 4.77839 -0.00035 -0.00039 -0.00152 -0.00191 4.77648 d13 3.17015 -0.00026 0.00011 -0.00260 -0.00249 3.16766 d14 3.14366 -0.00002 0.00001 -0.00051 -0.00050 3.14317 d15 3.14118 0.00004 -0.00001 0.00028 0.00027 3.14144 d16 3.13717 0.00000 0.00001 -0.00025 -0.00024 3.13693 d17 3.13452 -0.00005 0.00000 -0.00002 -0.00001 3.13451 d18 9.11536 -0.00012 -0.00014 0.00025 0.00011 9.11547 d19 3.21281 -0.00010 0.00044 -0.00148 -0.00104 3.21177 d20 1.13261 -0.00004 0.00043 -0.00104 -0.00061 1.13200 d21 5.28636 -0.00003 0.00040 -0.00114 -0.00074 5.28562 d22 3.03359 0.00010 0.00049 0.00539 0.00588 3.03947 d23 0.96846 0.00009 0.00054 0.00507 0.00560 0.97407 d24 5.11305 0.00010 0.00054 0.00501 0.00555 5.11861 d25 3.11597 0.00002 0.00084 0.00292 0.00376 3.11973 d26 1.03962 0.00002 0.00083 0.00289 0.00372 1.04334 d27 5.17866 0.00003 0.00087 0.00272 0.00358 5.18225 d28 3.24780 -0.00002 -0.00045 -0.00153 -0.00198 3.24582 d29 1.15751 0.00001 -0.00049 -0.00132 -0.00181 1.15570 d30 5.31159 -0.00001 -0.00045 -0.00148 -0.00193 5.30966 d31 3.01922 -0.00003 -0.00033 -0.00485 -0.00518 3.01403 d32 0.95408 -0.00002 -0.00032 -0.00525 -0.00557 0.94851 d33 5.10977 -0.00006 -0.00034 -0.00524 -0.00557 5.10420 d34 1.08069 0.00002 0.00001 0.00090 0.00090 1.08159 d35 -1.06365 0.00005 0.00002 0.00059 0.00061 -1.06303 d36 3.15201 0.00004 0.00004 0.00020 0.00024 3.15225 d37 -2.58233 -0.00007 -0.00349 -0.00935 -0.01283 -2.59516 d38 1.59679 0.00003 -0.00340 -0.00882 -0.01222 1.58457 d39 -0.50486 0.00008 -0.00351 -0.00881 -0.01232 -0.51718 d5 11.04433 0.00001 -0.00002 -0.00042 -0.00044 11.04389 d9 7.06858 0.00861 0.00000 0.00000 0.00000 7.06858 Item Value Threshold Converged? Maximum Force 0.000616 0.002500 YES RMS Force 0.000131 0.001667 YES Maximum Displacement 0.012834 0.010000 NO RMS Displacement 0.002468 0.006667 YES Predicted change in Energy=-2.606930D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.361594( 1) 3 3 N 2 1.346562( 2) 1 121.553( 42) 4 4 C 3 1.346750( 3) 2 119.521( 43) 1 -0.045( 82) 0 5 5 C 4 1.361544( 4) 3 121.408( 44) 2 -0.017( 83) 0 6 6 C 1 1.405600( 5) 2 120.618( 45) 3 0.355( 84) 0 7 7 C 6 1.489825( 6) 1 122.715( 46) 2 180.331( 85) 0 8 8 Si 7 1.954292( 7) 6 108.232( 47) 1 632.768( 86) 0 9 9 C 8 1.883726( 8) 7 106.966( 48) 6 295.856( 87) 0 10 10 C 8 1.877861( 9) 7 110.190( 49) 6 177.235( 88) 0 11 11 C 8 1.881330( 10) 7 110.822( 50) 6 54.336( 89) 0 12 12 Si 7 1.938586( 11) 6 115.592( 51) 1 405.000( 90) 0 13 13 C 12 1.879389( 12) 7 107.256( 52) 6 152.004( 91) 0 14 14 C 12 1.886062( 13) 7 108.495( 53) 6 35.138( 92) 0 15 15 C 12 1.884548( 14) 7 113.098( 54) 6 273.672( 93) 0 16 16 C 3 1.494395( 15) 2 120.294( 55) 1 181.494( 94) 0 17 17 H 1 1.067340( 16) 2 118.760( 56) 3 180.090( 95) 0 18 18 H 2 1.069089( 17) 1 121.774( 57) 6 179.992( 96) 0 19 19 H 4 1.069133( 18) 3 116.696( 58) 2 179.733( 97) 0 20 20 H 5 1.068745( 19) 4 118.999( 59) 3 179.594( 98) 0 21 21 H 7 1.091845( 20) 6 107.865( 60) 1 522.278( 99) 0 22 22 H 9 1.088360( 21) 8 109.887( 61) 7 184.021(100) 0 23 23 H 9 1.087345( 22) 8 112.539( 62) 7 64.859(101) 0 24 24 H 9 1.088273( 23) 8 111.996( 63) 7 302.844(102) 0 25 25 H 10 1.088597( 24) 8 108.906( 64) 7 174.149(103) 0 26 26 H 10 1.087167( 25) 8 112.079( 65) 7 55.810(104) 0 27 27 H 10 1.085738( 26) 8 113.318( 66) 7 293.275(105) 0 28 28 H 11 1.088736( 27) 8 108.957( 67) 7 178.747(106) 0 29 29 H 11 1.085911( 28) 8 113.238( 68) 7 59.779(107) 0 30 30 H 11 1.087194( 29) 8 112.242( 69) 7 296.921(108) 0 31 31 H 13 1.088530( 30) 12 109.511( 70) 7 185.972(109) 0 32 32 H 13 1.084862( 31) 12 113.483( 71) 7 66.217(110) 0 33 33 H 13 1.088244( 32) 12 111.458( 72) 7 304.221(111) 0 34 34 H 14 1.088334( 33) 12 109.612( 73) 7 172.691(112) 0 35 35 H 14 1.088279( 34) 12 111.284( 74) 7 54.346(113) 0 36 36 H 14 1.086463( 35) 12 113.559( 75) 7 292.449(114) 0 37 37 H 15 1.087624( 36) 12 113.639( 76) 7 61.971(115) 0 38 38 H 15 1.086280( 37) 12 112.821( 77) 7 -60.907(116) 0 39 39 H 15 1.088690( 38) 12 108.683( 78) 7 180.611(117) 0 40 40 H 16 1.078384( 39) 3 108.926( 79) 2 -148.692(118) 0 41 41 H 16 1.079717( 40) 3 109.221( 80) 2 90.789(119) 0 42 42 H 16 1.078293( 41) 3 108.912( 81) 2 -29.632(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.361594 3 7 0 1.147484 0.000000 2.066229 4 6 0 2.326220 -0.000923 1.414835 5 6 0 2.385189 -0.002202 0.054569 6 6 0 1.209608 -0.007487 -0.715894 7 6 0 1.264175 -0.000574 -2.204704 8 14 0 1.180051 -1.850822 -2.828211 9 6 0 2.732563 -2.713497 -2.200580 10 6 0 1.160189 -1.901951 -4.705271 11 6 0 -0.328148 -2.726420 -2.122473 12 14 0 0.070721 1.251059 -3.080601 13 6 0 0.859892 1.719257 -4.720755 14 6 0 -0.054223 2.803254 -2.016501 15 6 0 -1.655209 0.550379 -3.366493 16 6 0 1.114878 -0.033634 3.559890 17 1 0 -0.935674 0.001473 -0.513543 18 1 0 -0.908847 0.005760 1.924546 19 1 0 3.208609 0.003575 2.018503 20 1 0 3.341489 0.003718 -0.422582 21 1 0 2.268513 0.308079 -2.501632 22 1 0 2.769674 -3.732318 -2.581570 23 1 0 2.763839 -2.777954 -1.115598 24 1 0 3.639823 -2.214571 -2.535680 25 1 0 1.218345 -2.939197 -5.030513 26 1 0 2.012182 -1.382878 -5.137244 27 1 0 0.257122 -1.481479 -5.137127 28 1 0 -0.357376 -3.745006 -2.505844 29 1 0 -1.266192 -2.255164 -2.400311 30 1 0 -0.292501 -2.798117 -1.038232 31 1 0 0.272015 2.502025 -5.196749 32 1 0 0.922529 0.893579 -5.421653 33 1 0 1.863948 2.114952 -4.580851 34 1 0 -0.614770 3.568129 -2.550565 35 1 0 0.929776 3.216448 -1.803506 36 1 0 -0.558984 2.640255 -1.068319 37 1 0 -2.178406 0.291692 -2.448740 38 1 0 -1.652450 -0.329935 -4.002922 39 1 0 -2.258823 1.304271 -3.869030 40 1 0 1.971269 0.499852 3.940545 41 1 0 1.135068 -1.060537 3.892834 42 1 0 0.213990 0.451029 3.900797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361594 0.000000 3 N 2.363477 1.346562 0.000000 4 C 2.722693 2.326829 1.346750 0.000000 5 C 2.385815 2.719825 2.361927 1.361544 0.000000 6 C 1.405600 2.403990 2.782827 2.405592 1.405572 7 C 2.541428 3.783731 4.272527 3.772135 2.522100 8 Si 3.580061 4.729961 5.232795 4.768571 3.630451 9 C 4.435372 5.245861 5.299171 4.538106 3.543655 10 C 5.206057 6.462995 7.033548 6.513772 5.269321 11 C 3.470726 4.436189 5.211150 5.194859 4.418493 12 Si 3.325696 4.615545 5.405038 5.183019 4.093498 13 C 5.097135 6.378889 7.007261 6.538700 5.300346 14 C 3.453614 4.390068 5.096177 5.030307 4.255661 15 C 3.791558 5.039588 6.137791 6.246344 5.322953 16 C 3.730536 2.465074 1.494395 2.463672 3.728533 17 H 1.067340 2.095621 3.315837 3.789274 3.369109 18 H 2.128360 1.069089 2.061214 3.274983 3.787817 19 H 3.790717 3.275166 2.061681 1.069133 2.129575 20 H 3.368106 3.787987 3.317808 2.099260 1.068745 21 H 3.391051 4.490610 4.713489 3.929062 2.577606 22 H 5.316559 6.095067 6.177681 5.485546 4.583757 23 H 4.074358 4.635981 4.522572 3.782394 3.036028 24 H 4.958055 5.774199 5.682750 4.715120 3.630161 25 H 5.952252 7.140187 7.681643 7.169613 5.987113 26 H 5.687926 6.942343 7.385803 6.703593 5.385195 27 H 5.352660 6.670403 7.407825 7.028615 5.802641 28 H 4.520182 5.395356 6.098650 6.049097 5.299619 29 H 3.528527 4.565188 5.555320 5.704592 4.943164 30 H 2.998823 3.697862 4.420486 4.549674 4.022609 31 H 5.774108 7.024670 7.731587 7.361899 6.189750 32 H 5.571703 6.903766 7.544367 7.036196 5.738537 33 H 5.378803 6.577232 7.012134 6.374863 5.122612 34 H 4.428868 5.330523 6.095234 6.091958 5.341699 35 H 3.802980 4.607372 5.036644 4.760173 3.991288 36 H 2.902536 3.631513 4.439411 4.633171 4.112373 37 H 3.290421 4.398771 5.615299 5.941759 5.213381 38 H 4.343137 5.622943 6.692017 6.729797 5.733514 39 H 4.666133 5.844898 6.966445 7.116557 6.218389 40 H 4.434371 3.284317 2.107495 2.599226 3.940076 41 H 4.191333 2.969898 2.112197 2.946541 4.173147 42 H 3.932612 2.587812 2.107244 3.293294 4.439932 6 7 8 9 10 6 C 0.000000 7 C 1.489825 0.000000 8 Si 2.803683 1.954292 0.000000 9 C 3.441827 3.084823 1.883726 0.000000 10 C 4.416623 3.143069 1.877861 3.066666 0.000000 11 C 3.425748 3.157926 1.881330 3.061735 3.092853 12 Si 2.910815 1.938586 3.303934 4.855672 3.710521 13 C 4.375255 3.074374 4.053355 5.432079 3.633671 14 C 3.345013 3.104037 4.882901 6.183414 5.553669 15 C 3.942596 3.190001 3.754226 5.591492 3.966449 16 C 4.276914 5.766622 6.641856 6.556035 8.473815 17 H 2.154822 2.774773 3.642111 4.865503 5.058284 18 H 3.385256 4.666131 5.513538 6.137663 7.202413 19 H 3.387190 4.649334 5.571756 5.040810 7.282594 20 H 2.151993 2.737007 3.728027 3.303836 5.170210 21 H 2.099933 1.091845 2.439724 3.071791 3.311893 22 H 4.448474 4.041593 2.475432 1.088360 3.232768 23 H 3.201700 3.339010 2.510180 1.087345 4.028005 24 H 3.753503 3.264205 2.503670 1.088273 3.309598 25 H 5.216409 4.077107 2.456860 3.217501 1.088597 26 H 4.699378 3.327172 2.498609 3.303557 1.087167 27 H 4.756804 3.436036 2.513823 4.033483 1.085738 28 H 4.430396 4.091563 2.460800 3.271838 3.246125 29 H 3.744182 3.394732 2.516088 4.029889 3.365252 30 H 3.185569 3.407367 2.503957 3.241794 4.044823 31 H 5.220612 4.024887 5.038033 6.498692 4.519448 32 H 4.799844 3.356337 3.784706 5.163578 2.895631 33 H 4.457667 3.237476 4.389399 5.452898 4.079984 34 H 4.413548 4.047925 5.715199 7.126427 6.141255 35 H 3.413937 3.259143 5.175894 6.210633 5.888238 36 H 3.203538 3.404300 5.127497 6.385841 6.067504 37 H 3.817185 3.463574 4.001700 5.762844 4.588052 38 H 4.370344 3.442205 3.422880 5.306425 3.297797 39 H 4.867545 4.109029 4.781607 6.621187 4.761176 40 H 4.745519 6.206004 7.208866 6.972704 9.009808 41 H 4.728091 6.190327 6.767497 6.512600 8.639213 42 H 4.745032 6.211600 7.177140 7.320126 8.971968 11 12 13 14 15 11 C 0.000000 12 Si 4.110650 0.000000 13 C 5.284558 1.879389 0.000000 14 C 5.537468 1.886062 3.053465 0.000000 15 C 3.747811 1.884548 3.086427 3.075886 0.000000 16 C 6.451564 6.843744 8.467982 6.364815 7.482595 17 H 3.224770 3.027223 4.886253 3.299365 2.993050 18 H 4.917356 5.249936 7.086927 4.907974 5.371105 19 H 6.091732 6.115834 7.340138 5.896230 7.276943 20 H 4.879500 4.395322 5.251256 4.680688 5.825156 21 H 4.011806 2.460631 2.983310 3.443306 4.025206 22 H 3.289241 5.689238 6.159793 7.141947 6.207833 23 H 3.252206 5.229443 6.070179 6.316881 5.972631 24 H 4.022129 5.004600 5.289383 6.252527 6.030967 25 H 3.300547 4.762084 4.682481 6.609042 4.816992 26 H 4.046121 3.864800 3.335337 5.615405 4.508082 27 H 3.313692 3.425027 3.283505 5.309819 3.304633 28 H 1.088736 5.047206 6.020444 6.573513 4.568963 29 H 1.085911 3.813625 5.069588 5.215724 2.992644 30 H 1.087194 4.549619 5.941014 5.691146 4.300023 31 H 6.094916 2.466478 1.088530 3.211098 3.297415 32 H 5.055015 2.516723 1.084862 4.024421 3.314544 33 H 5.855577 2.492533 1.088244 3.275521 4.038195 34 H 6.315597 2.473792 3.209779 1.088334 3.294703 35 H 6.082910 2.496338 3.279757 1.088279 4.029019 36 H 5.474095 2.525009 4.025138 1.086463 3.294069 37 H 3.555124 2.525511 4.053548 3.317669 1.087624 38 H 3.321596 2.513869 3.320593 4.039440 1.086280 39 H 4.798378 2.459924 3.259453 3.246394 1.088690 40 H 7.242675 7.312516 8.817042 6.700349 8.157616 41 H 6.410935 7.423282 9.055213 7.159855 7.942199 42 H 6.831536 7.028549 8.738235 6.373328 7.504484 16 17 18 19 20 16 C 0.000000 17 H 4.560576 0.000000 18 H 2.602184 2.438241 0.000000 19 H 2.600187 4.856577 4.118529 0.000000 20 H 4.562814 4.278130 4.855345 2.444698 0.000000 21 H 6.179781 3.783294 5.456929 4.626891 2.359314 22 H 7.357727 5.652215 6.914466 5.942241 4.352720 23 H 5.666618 4.666271 5.520885 4.213942 2.924321 24 H 6.948943 5.471294 6.746398 5.083964 3.078148 25 H 9.069069 5.804339 7.846691 7.893647 5.865280 26 H 8.846794 5.655519 7.767214 7.386366 5.090947 27 H 8.858336 4.999943 7.310171 7.881605 5.826326 28 H 7.261883 4.282499 5.831015 6.872978 5.663437 29 H 6.791811 2.959992 4.893248 6.682190 5.499517 30 H 5.546693 2.920047 4.125490 5.426866 4.629815 31 H 9.155256 5.444602 7.637973 8.180813 6.201281 32 H 9.031326 5.323374 7.622914 7.834168 5.624405 33 H 8.452763 5.371002 7.379518 7.058151 4.891998 34 H 7.300825 4.119887 5.727441 6.942669 5.734572 35 H 6.274019 3.934459 5.252373 5.488478 4.247934 36 H 5.601055 2.722653 4.002525 5.538530 4.752051 37 H 6.859679 2.318102 4.562803 7.004228 5.887061 38 H 8.058662 3.577620 5.983354 7.745882 6.153827 39 H 8.268053 3.835010 6.088850 8.139267 6.703204 40 H 1.078384 5.342060 3.550133 2.339134 4.600057 41 H 1.079717 4.983171 3.031292 2.990824 4.962232 42 H 1.078293 4.583691 2.316159 3.565248 5.354712 21 22 23 24 25 21 H 0.000000 22 H 4.072145 0.000000 23 H 3.419070 1.749263 0.000000 24 H 2.871483 1.750091 1.761073 0.000000 25 H 4.247692 3.005492 4.212019 3.551454 0.000000 26 H 3.141893 3.553186 4.322599 3.179475 1.750342 27 H 3.767498 4.232029 4.912960 4.329852 1.749360 28 H 4.829369 3.127993 3.551051 4.280271 3.083209 29 H 4.367450 4.301518 4.262036 4.908050 3.682226 30 H 4.283548 3.554088 3.057386 4.248063 4.270932 31 H 4.007875 7.207253 7.123424 6.377280 5.525402 32 H 3.268181 5.733842 5.950856 5.037174 3.864022 33 H 2.784172 6.245641 6.062863 5.106978 5.115018 34 H 4.352429 8.046860 7.331228 7.179234 7.201093 35 H 3.276921 7.230212 6.306335 6.113625 6.956206 36 H 3.935501 7.347080 6.356129 6.584259 7.070230 37 H 4.447264 6.379170 5.968734 6.335669 5.351833 38 H 4.246750 5.757746 5.816619 5.806273 4.013185 39 H 4.833109 7.232604 7.033711 6.996720 5.607741 40 H 6.451882 7.815798 6.077562 7.217593 9.637107 41 H 6.636791 7.192236 5.539567 6.995097 9.119342 42 H 6.725518 8.127300 6.487857 7.763375 9.605761 26 27 28 29 30 26 H 0.000000 27 H 1.757828 0.000000 28 H 4.256609 3.524885 0.000000 29 H 4.358833 3.226335 1.748346 0.000000 30 H 4.910842 4.340111 1.747768 1.760151 0.000000 31 H 4.257252 3.983978 6.830996 5.728612 6.760433 32 H 2.539781 2.482866 5.626418 4.881967 5.858268 33 H 3.544906 3.978146 6.601442 5.800901 6.429515 34 H 6.172865 5.740125 7.317800 5.861542 6.551343 35 H 5.782665 5.799656 7.114203 5.925960 6.185030 36 H 6.273169 5.848924 6.548182 5.122448 5.444980 37 H 5.252930 4.037741 4.428809 2.705727 3.884983 38 H 3.978053 2.501787 3.947299 2.534574 4.090327 39 H 5.202943 3.962127 5.564977 3.976434 5.358118 40 H 9.271063 9.448180 8.062093 7.633985 6.386664 41 H 9.078300 9.082300 7.097665 6.840823 5.419644 42 H 9.395898 9.242322 7.679728 7.015582 5.933590 31 32 33 34 35 31 H 0.000000 32 H 1.749528 0.000000 33 H 1.750259 1.756408 0.000000 34 H 2.987517 4.214221 3.518214 0.000000 35 H 3.529469 4.299624 3.130435 1.751398 0.000000 36 H 4.213502 4.919073 4.299352 1.749605 1.757528 37 H 4.294379 4.337774 4.920447 3.631855 4.316401 38 H 3.626126 3.184385 4.321635 4.287310 4.907358 39 H 3.098805 3.563749 4.261588 3.092947 4.253231 40 H 9.507172 9.428979 8.673769 7.631280 6.438845 41 H 9.800879 9.519633 9.078454 8.124277 7.126222 42 H 9.326055 9.359805 8.799395 7.212713 6.379574 36 37 38 39 40 36 H 0.000000 37 H 3.169201 0.000000 38 H 4.316201 1.754575 0.000000 39 H 3.538119 1.746140 1.748212 0.000000 40 H 6.006016 7.621424 8.770323 8.917973 0.000000 41 H 6.417064 7.281703 8.405177 8.795303 1.770967 42 H 5.484734 6.787162 8.158571 8.198356 1.758406 41 42 41 H 0.000000 42 H 1.770108 0.000000 Interatomic angles: C1-C2-N3=121.5528 C2-N3-C4=119.5212 N3-C4-C5=121.4083 C2-C1-C6=120.6183 C1-C6-C7=122.7152 C6-C7-Si8=108.2315 C7-Si8-C9=106.9659 C7-Si8-C10=110.1905 C9-Si8-C10=109.2258 C7-Si8-C11=110.8218 C9-Si8-C11=108.8191 C10-Si8-C11=110.7209 C6-C7-Si12=115.5922 Si8-C7-Si12=116.1432 C7-Si12-C13=107.2561 C7-Si12-C14=108.4949 C13-Si12-C14=108.3709 C7-Si12-C15=113.0981 C13-Si12-C15=110.1695 C14-Si12-C15=109.3238 C2-N3-C16=120.2938 C4-N3-C16=120.167 C2-C1-H17=118.7601 C6-C1-H17=120.6211 C1-C2-H18=121.7741 N3-C2-H18=116.6721 N3-C4-H19=116.6965 C5-C4-H19=121.8948 C4-C5-H20=118.9986 C6-C7-H21=107.8646 Si8-C7-H21=102.7366 Si12-C7-H21=105.1235 Si8-C9-H22=109.8872 Si8-C9-H23=112.5392 H22-C9-H23=107.0272 Si8-C9-H24=111.9956 H22-C9-H24=107.0345 H23-C9-H24=108.0862 Si8-C10-H25=108.9064 Si8-C10-H26=112.0787 H25-C10-H26=107.1187 Si8-C10-H27=113.3182 H25-C10-H27=107.1334 H26-C10-H27=107.992 Si8-C11-H28=108.9569 Si8-C11-H29=113.2379 H28-C11-H29=107.0213 Si8-C11-H30=112.2418 H28-C11-H30=106.879 H29-C11-H30=108.1862 Si12-C13-H31=109.5108 Si12-C13-H32=113.4826 H31-C13-H32=107.2158 Si12-C13-H33=111.4576 H31-C13-H33=107.0394 H32-C13-H33=107.85 Si12-C14-H34=109.612 Si12-C14-H35=111.284 H34-C14-H35=107.1518 Si12-C14-H36=113.5589 H34-C14-H36=107.1223 H35-C14-H36=107.8321 Si12-C15-H37=113.6395 Si12-C15-H38=112.8215 H37-C15-H38=107.6286 Si12-C15-H39=108.6833 H37-C15-H39=106.708 H38-C15-H39=106.9864 N3-C16-H40=108.9263 N3-C16-H41=109.2207 H40-C16-H41=110.2925 N3-C16-H42=108.9118 H40-C16-H42=109.2403 H41-C16-H42=110.2197 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.387337 -0.544987 0.830658 2 6 0 -2.736937 -0.588900 1.005556 3 7 0 -3.585598 -0.169983 0.047688 4 6 0 -3.094247 0.305547 -1.112562 5 6 0 -1.753658 0.373294 -1.340673 6 6 0 -0.835965 -0.049440 -0.363550 7 6 0 0.632447 0.013200 -0.607311 8 14 0 1.298431 1.707606 0.103119 9 6 0 0.490299 3.080629 -0.901945 10 6 0 3.162577 1.807661 -0.100123 11 6 0 0.813856 1.912025 1.909442 12 14 0 1.631882 -1.572398 -0.112209 13 6 0 3.144916 -1.647632 -1.224492 14 6 0 0.562512 -3.086554 -0.460070 15 6 0 2.155215 -1.581142 1.698196 16 6 0 -5.061161 -0.199680 0.282313 17 1 0 -0.755845 -0.889905 1.618988 18 1 0 -3.176057 -0.962166 1.906000 19 1 0 -3.808212 0.621543 -1.842936 20 1 0 -1.406031 0.751281 -2.277955 21 1 0 0.789105 0.124623 -1.682099 22 1 0 0.883422 4.046963 -0.591819 23 1 0 -0.587934 3.117130 -0.766291 24 1 0 0.693700 2.980410 -1.966334 25 1 0 3.498057 2.797292 0.205043 26 1 0 3.468833 1.670712 -1.134233 27 1 0 3.700464 1.086172 0.507296 28 1 0 1.218020 2.852688 2.279781 29 1 0 1.202646 1.125265 2.549014 30 1 0 -0.264070 1.956912 2.043800 31 1 0 3.678050 -2.580571 -1.050451 32 1 0 3.847931 -0.839312 -1.053277 33 1 0 2.866888 -1.630695 -2.276484 34 1 0 1.149984 -3.990596 -0.311558 35 1 0 0.214312 -3.095834 -1.491099 36 1 0 -0.307977 -3.161054 0.185763 37 1 0 1.319211 -1.573494 2.393872 38 1 0 2.803259 -0.747550 1.953473 39 1 0 2.717295 -2.492645 1.894343 40 1 0 -5.561240 -0.374438 -0.656991 41 1 0 -5.373305 0.744572 0.702722 42 1 0 -5.290798 -1.004463 0.962244 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5649520 0.3064567 0.2445161 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1429.5604396382 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -1133.68001689 A.U. after 9 cycles Convg = 0.4826D-08 -V/T = 2.0050 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015866 -0.003762654 -0.000004750 2 6 0.000013007 0.000024951 0.000010446 3 7 -0.000008786 -0.000029856 -0.000008133 4 6 0.000012901 0.000010263 -0.000008173 5 6 -0.000011306 0.000053768 0.000004072 6 6 0.001050356 0.006489706 0.000029520 7 6 -0.003009767 -0.004807808 -0.000095593 8 14 0.000136030 -0.000011003 -0.000080283 9 6 -0.000015184 -0.000007042 0.000044858 10 6 0.000003837 -0.000004461 -0.000019952 11 6 -0.000020415 0.000039500 0.000005265 12 14 0.001877839 0.001828662 0.000090198 13 6 0.000028326 -0.000000489 0.000001268 14 6 -0.000054376 -0.000020527 0.000014062 15 6 -0.000023400 0.000017828 0.000068848 16 6 -0.000026749 0.000010774 0.000003064 17 1 0.000009655 0.000011102 0.000010582 18 1 -0.000002804 -0.000002156 0.000001911 19 1 0.000000360 0.000001989 -0.000001626 20 1 0.000048384 0.000014707 -0.000051388 21 1 -0.000028136 0.000080727 0.000008722 22 1 -0.000008275 0.000001094 0.000006602 23 1 -0.000011748 0.000045464 0.000021541 24 1 0.000005131 -0.000025688 -0.000021966 25 1 -0.000025800 -0.000000096 0.000004926 26 1 0.000007548 -0.000031616 -0.000003360 27 1 0.000032999 0.000028934 -0.000004326 28 1 0.000001454 -0.000003687 0.000009784 29 1 0.000008378 -0.000005523 0.000009718 30 1 -0.000007724 0.000017790 0.000016754 31 1 -0.000002482 -0.000000290 0.000002080 32 1 0.000007767 0.000004891 0.000010242 33 1 0.000006191 0.000008033 -0.000010600 34 1 0.000005673 0.000002929 -0.000007629 35 1 0.000002929 -0.000015764 -0.000006873 36 1 -0.000007427 0.000025099 -0.000006665 37 1 -0.000010669 0.000039116 0.000001674 38 1 0.000039063 0.000007373 -0.000017528 39 1 -0.000024219 -0.000022072 -0.000027250 40 1 0.000003693 -0.000007807 -0.000010364 41 1 0.000013979 -0.000003474 0.000017157 42 1 -0.000000369 -0.000002688 -0.000006835 ------------------------------------------------------------------- Cartesian Forces: Max 0.006489706 RMS 0.000875208 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000050( 1) 3 N 2 -0.000005( 2) 1 -0.000194( 42) 4 C 3 0.000072( 3) 2 -0.000028( 43) 1 0.000357( 82) 0 5 C 4 0.000049( 4) 3 0.000041( 44) 2 0.000149( 83) 0 6 C 1 -0.000073( 5) 2 -0.000313( 45) 3 0.000316( 84) 0 7 C 6 -0.000067( 6) 1 0.000350( 46) 2 0.000145( 85) 0 8 Si 7 -0.000043( 7) 6 -0.000370( 47) 1 0.000036( 86) 0 9 C 8 -0.000014( 8) 7 -0.000102( 48) 6 0.000195( 87) 0 10 C 8 0.000023( 9) 7 0.000037( 49) 6 0.000142( 88) 0 11 C 8 0.000008( 10) 7 -0.000255( 50) 6 -0.000025( 89) 0 12 Si 7 0.000024( 11) 6 0.000061( 51) 1 0.008675( 90) 0 13 C 12 0.000017( 12) 7 -0.000070( 52) 6 -0.000092( 91) 0 14 C 12 -0.000007( 13) 7 0.000137( 53) 6 -0.000090( 92) 0 15 C 12 -0.000002( 14) 7 0.000036( 54) 6 0.000114( 93) 0 16 C 3 0.000003( 15) 2 -0.000010( 55) 1 -0.000019( 94) 0 17 H 1 -0.000014( 16) 2 -0.000009( 56) 3 0.000020( 95) 0 18 H 2 0.000003( 17) 1 0.000000( 57) 6 0.000004( 96) 0 19 H 4 -0.000001( 18) 3 0.000003( 58) 2 -0.000004( 97) 0 20 H 5 0.000066( 19) 4 0.000049( 59) 3 -0.000026( 98) 0 21 H 7 -0.000005( 20) 6 -0.000017( 60) 1 -0.000168( 99) 0 22 H 9 -0.000004( 21) 8 -0.000009( 61) 7 -0.000018( 100) 0 23 H 9 0.000018( 22) 8 -0.000068( 62) 7 -0.000067( 101) 0 24 H 9 -0.000001( 23) 8 0.000020( 63) 7 -0.000063( 102) 0 25 H 10 -0.000003( 24) 8 -0.000008( 64) 7 0.000050( 103) 0 26 H 10 -0.000008( 25) 8 0.000016( 65) 7 0.000059( 104) 0 27 H 10 -0.000015( 26) 8 0.000020( 66) 7 0.000076( 105) 0 28 H 11 0.000000( 27) 8 0.000009( 67) 7 0.000019( 106) 0 29 H 11 -0.000012( 28) 8 0.000010( 68) 7 -0.000010( 107) 0 30 H 11 0.000015( 29) 8 -0.000004( 69) 7 0.000039( 108) 0 31 H 13 0.000000( 30) 12 -0.000007( 70) 7 -0.000001( 109) 0 32 H 13 -0.000010( 31) 12 -0.000001( 71) 7 -0.000018( 110) 0 33 H 13 0.000007( 32) 12 0.000025( 72) 7 -0.000008( 111) 0 34 H 14 0.000003( 33) 12 -0.000007( 73) 7 -0.000017( 112) 0 35 H 14 -0.000005( 34) 12 -0.000034( 74) 7 -0.000006( 113) 0 36 H 14 -0.000006( 35) 12 0.000044( 75) 7 -0.000028( 114) 0 37 H 15 -0.000003( 36) 12 -0.000009( 76) 7 0.000076( 115) 0 38 H 15 0.000004( 37) 12 -0.000084( 77) 7 -0.000027( 116) 0 39 H 15 0.000011( 38) 12 0.000068( 78) 7 0.000049( 117) 0 40 H 16 -0.000005( 39) 3 -0.000019( 79) 2 -0.000017( 118) 0 41 H 16 0.000009( 40) 3 0.000030( 80) 2 0.000027( 119) 0 42 H 16 -0.000003( 41) 3 -0.000012( 81) 2 0.000005( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.008674596 RMS 0.000797030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 7 out of a maximum of 130 on scan point 23 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 3 4 5 6 7 Trust test= 1.25D+00 RLast= 2.70D-02 DXMaxT set to 9.44D-01 Eigenvalues --- -0.00017 0.00281 0.00305 0.00466 0.00730 Eigenvalues --- 0.00826 0.01758 0.03556 0.03685 0.04207 Eigenvalues --- 0.05537 0.07061 0.07874 0.07972 0.08155 Eigenvalues --- 0.08167 0.08307 0.08401 0.08746 0.08883 Eigenvalues --- 0.09196 0.09238 0.09484 0.09973 0.10162 Eigenvalues --- 0.10872 0.11773 0.13013 0.13603 0.16390 Eigenvalues --- 0.17411 0.17805 0.18325 0.18539 0.18759 Eigenvalues --- 0.18967 0.19574 0.19926 0.20058 0.20271 Eigenvalues --- 0.20683 0.21818 0.22044 0.23009 0.23283 Eigenvalues --- 0.24118 0.24540 0.27074 0.28428 0.29490 Eigenvalues --- 0.29990 0.30209 0.30394 0.30752 0.31231 Eigenvalues --- 0.31698 0.31770 0.32051 0.32509 0.32727 Eigenvalues --- 0.33170 0.33332 0.33424 0.33733 0.33936 Eigenvalues --- 0.34124 0.34213 0.34765 0.35122 0.35188 Eigenvalues --- 0.35684 0.36400 0.36585 0.37467 0.37620 Eigenvalues --- 0.38192 0.38397 0.38413 0.38429 0.38467 Eigenvalues --- 0.38501 0.38529 0.38567 0.38627 0.38641 Eigenvalues --- 0.38700 0.38871 0.39138 0.39290 0.39427 Eigenvalues --- 0.39575 0.39936 0.40214 0.40626 0.40823 Eigenvalues --- 0.41177 0.41256 0.41308 0.41361 0.41609 Eigenvalues --- 0.43461 0.44812 0.46941 0.47280 0.49142 Eigenvalues --- 0.51212 0.51789 0.54077 0.56287 0.58144 Eigenvalues --- 0.61627 0.68654 0.74319 0.79092 0.83948 Eigenvalues --- 1.15767 2.15773 3.50427 24.157781000.00000 RFO step: Lambda=-1.76520111D-04. Quartic linear search produced a step of 0.31653. Maximum step size ( 0.944) exceeded in Quadratic search. -- Step size scaled by 0.225 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57304 -0.00005 -0.00007 -0.00332 -0.00339 2.56965 r2 2.54463 -0.00001 0.00011 0.00452 0.00463 2.54926 r3 2.54499 0.00007 -0.00011 -0.00458 -0.00468 2.54030 r4 2.57295 0.00005 0.00007 0.00354 0.00361 2.57656 r5 2.65620 -0.00007 0.00008 0.00368 0.00376 2.65996 r6 2.81536 -0.00007 -0.00004 -0.00027 -0.00032 2.81505 r7 3.69308 -0.00004 0.00001 -0.00471 -0.00469 3.68838 r8 3.55973 -0.00001 -0.00004 0.00025 0.00021 3.55994 r9 3.54864 0.00002 -0.00007 0.00093 0.00086 3.54950 r10 3.55520 0.00001 0.00002 0.00061 0.00063 3.55583 r11 3.66340 0.00002 -0.00004 0.00216 0.00213 3.66553 r12 3.55153 0.00002 -0.00003 0.00128 0.00126 3.55279 r13 3.56414 -0.00001 0.00002 -0.00022 -0.00020 3.56394 r14 3.56128 0.00000 -0.00004 -0.00020 -0.00024 3.56104 r15 2.82400 0.00000 -0.00001 0.00038 0.00037 2.82437 r16 2.01698 -0.00001 0.00000 0.00084 0.00084 2.01782 r17 2.02029 0.00000 0.00002 0.00122 0.00124 2.02152 r18 2.02037 0.00000 -0.00002 -0.00116 -0.00118 2.01919 r19 2.01964 0.00007 0.00000 0.00050 0.00050 2.02013 r20 2.06329 -0.00001 0.00000 0.00088 0.00089 2.06417 r21 2.05670 0.00000 0.00001 0.00021 0.00022 2.05692 r22 2.05478 0.00002 -0.00001 -0.00017 -0.00018 2.05460 r23 2.05654 0.00000 0.00000 -0.00006 -0.00006 2.05647 r24 2.05715 0.00000 0.00000 0.00005 0.00005 2.05720 r25 2.05445 -0.00001 0.00001 0.00078 0.00080 2.05524 r26 2.05175 -0.00001 0.00000 -0.00174 -0.00174 2.05001 r27 2.05741 0.00000 0.00000 -0.00017 -0.00017 2.05724 r28 2.05207 -0.00001 0.00001 -0.00031 -0.00030 2.05177 r29 2.05450 0.00002 0.00000 0.00035 0.00035 2.05485 r30 2.05702 0.00000 0.00000 -0.00017 -0.00017 2.05685 r31 2.05009 -0.00001 0.00004 0.00011 0.00014 2.05024 r32 2.05648 0.00001 -0.00002 0.00052 0.00050 2.05698 r33 2.05665 0.00000 -0.00001 0.00017 0.00016 2.05681 r34 2.05655 0.00000 0.00000 -0.00004 -0.00004 2.05651 r35 2.05312 -0.00001 0.00002 -0.00038 -0.00036 2.05276 r36 2.05531 0.00000 0.00000 0.00079 0.00079 2.05610 r37 2.05277 0.00000 0.00002 -0.00079 -0.00077 2.05200 r38 2.05733 0.00001 0.00001 0.00019 0.00020 2.05752 r39 2.03785 0.00000 -0.00002 -0.00203 -0.00205 2.03580 r40 2.04037 0.00001 -0.00003 0.00079 0.00077 2.04114 r41 2.03768 0.00000 0.00005 0.00125 0.00130 2.03898 a1 2.12150 -0.00019 0.00000 -0.00047 -0.00047 2.12103 a2 2.08604 -0.00003 0.00001 0.00030 0.00031 2.08635 a3 2.11897 0.00004 -0.00001 -0.00001 -0.00002 2.11895 a4 2.10519 -0.00031 -0.00003 -0.00028 -0.00030 2.10488 a5 2.14178 0.00035 0.00006 -0.00306 -0.00300 2.13878 a6 1.88900 -0.00037 0.00015 0.00987 0.01002 1.89902 a7 1.86691 -0.00010 0.00005 0.00657 0.00661 1.87352 a8 1.92319 0.00004 0.00002 0.00152 0.00154 1.92473 a9 1.93421 -0.00025 0.00012 -0.01380 -0.01368 1.92053 a10 2.01746 0.00006 0.00002 -0.00059 -0.00057 2.01689 a11 1.87197 -0.00007 0.00019 -0.01523 -0.01503 1.85694 a12 1.89359 0.00014 -0.00003 0.00795 0.00792 1.90151 a13 1.97393 0.00004 -0.00021 0.00788 0.00767 1.98161 a14 2.09952 -0.00001 -0.00039 -0.01996 -0.02035 2.07918 a15 2.07275 -0.00001 0.00006 0.00153 0.00158 2.07434 a16 2.12536 0.00000 0.00006 0.00330 0.00336 2.12872 a17 2.03674 0.00000 0.00005 0.00313 0.00319 2.03992 a18 2.07692 0.00005 0.00001 -0.00112 -0.00111 2.07581 a19 1.88259 -0.00002 -0.00006 -0.00297 -0.00302 1.87957 a20 1.91789 -0.00001 -0.00003 -0.00427 -0.00430 1.91359 a21 1.96418 -0.00007 0.00002 0.00211 0.00213 1.96631 a22 1.95469 0.00002 0.00004 0.00141 0.00146 1.95615 a23 1.90077 -0.00001 -0.00002 0.00013 0.00010 1.90088 a24 1.95614 0.00002 0.00010 -0.00741 -0.00732 1.94883 a25 1.97778 0.00002 -0.00006 0.00838 0.00832 1.98610 a26 1.90166 0.00001 -0.00003 0.00454 0.00451 1.90617 a27 1.97637 0.00001 0.00003 -0.00383 -0.00380 1.97257 a28 1.95899 0.00000 -0.00004 0.00100 0.00096 1.95995 a29 1.91132 -0.00001 -0.00004 0.00402 0.00398 1.91530 a30 1.98064 0.00000 0.00000 -0.00026 -0.00026 1.98039 a31 1.94530 0.00002 0.00002 -0.00288 -0.00286 1.94244 a32 1.91309 -0.00001 0.00005 -0.00481 -0.00476 1.90833 a33 1.94227 -0.00003 0.00014 0.00198 0.00212 1.94440 a34 1.98198 0.00004 -0.00020 0.00284 0.00265 1.98462 a35 1.98338 -0.00001 -0.00008 -0.00396 -0.00405 1.97934 a36 1.96911 -0.00008 0.00039 -0.00787 -0.00748 1.96162 a37 1.89688 0.00007 -0.00035 0.01090 0.01055 1.90743 a38 1.90112 -0.00002 0.00002 -0.00461 -0.00459 1.89653 a39 1.90626 0.00003 -0.00008 0.00295 0.00288 1.90914 a40 1.90087 -0.00001 0.00007 0.00148 0.00155 1.90242 d1 -0.00079 0.00036 -0.00001 0.00179 0.00178 0.00100 d2 -0.00029 0.00015 -0.00006 -0.00105 -0.00111 -0.00141 d3 0.00619 0.00032 0.00002 -0.00052 -0.00050 0.00569 d4 3.14738 0.00015 -0.00017 0.00713 0.00696 3.15434 d6 5.16366 0.00020 0.00057 0.01297 0.01354 5.17720 d7 3.09334 0.00014 0.00033 0.01330 0.01363 3.10697 d8 0.94833 -0.00002 0.00042 0.00978 0.01020 0.95853 d10 2.65297 -0.00009 -0.00006 -0.06095 -0.06102 2.59195 d11 0.61328 -0.00009 -0.00024 -0.05753 -0.05778 0.55550 d12 4.77648 0.00011 -0.00061 -0.05322 -0.05383 4.72265 d13 3.16766 -0.00002 -0.00079 0.01022 0.00944 3.17710 d14 3.14317 0.00002 -0.00016 0.00276 0.00260 3.14577 d15 3.14144 0.00000 0.00008 -0.00063 -0.00054 3.14090 d16 3.13693 0.00000 -0.00008 -0.00077 -0.00085 3.13608 d17 3.13451 -0.00003 0.00000 0.00075 0.00075 3.13526 d18 9.11547 -0.00017 0.00004 -0.02515 -0.02511 9.09036 d19 3.21177 -0.00002 -0.00033 0.02017 0.01984 3.23161 d20 1.13200 -0.00007 -0.00019 0.01977 0.01958 1.15158 d21 5.28562 -0.00006 -0.00023 0.01576 0.01552 5.30114 d22 3.03947 0.00005 0.00186 0.09990 0.10176 3.14123 d23 0.97407 0.00006 0.00177 0.10515 0.10692 1.08099 d24 5.11861 0.00008 0.00176 0.10644 0.10819 5.22680 d25 3.11973 0.00002 0.00119 0.10433 0.10552 3.22525 d26 1.04334 -0.00001 0.00118 0.10162 0.10279 1.14613 d27 5.18225 0.00004 0.00113 0.10685 0.10799 5.29024 d28 3.24582 0.00000 -0.00063 -0.05173 -0.05235 3.19347 d29 1.15570 -0.00002 -0.00057 -0.05521 -0.05579 1.09991 d30 5.30966 -0.00001 -0.00061 -0.05087 -0.05149 5.25817 d31 3.01403 -0.00002 -0.00164 -0.07805 -0.07969 2.93434 d32 0.94851 -0.00001 -0.00176 -0.07547 -0.07723 0.87128 d33 5.10420 -0.00003 -0.00176 -0.08033 -0.08210 5.02210 d34 1.08159 0.00008 0.00029 0.02877 0.02905 1.11065 d35 -1.06303 -0.00003 0.00019 0.03292 0.03312 -1.02992 d36 3.15225 0.00005 0.00008 0.03256 0.03263 3.18488 d37 -2.59516 -0.00002 -0.00406 -0.51670 -0.52076 -3.11592 d38 1.58457 0.00003 -0.00387 -0.50315 -0.50701 1.07756 d39 -0.51718 0.00001 -0.00390 -0.51984 -0.52374 -1.04092 d5 11.04389 0.00004 -0.00014 -0.01037 -0.01051 11.03338 d9 7.06858 0.00867 0.00000 0.00000 0.00000 7.06858 Item Value Threshold Converged? Maximum Force 0.000370 0.002500 YES RMS Force 0.000091 0.001667 YES Maximum Displacement 0.523738 0.010000 NO RMS Displacement 0.087276 0.006667 NO Predicted change in Energy=-1.151120D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.359800( 1) 3 3 N 2 1.349012( 2) 1 121.526( 42) 4 4 C 3 1.344271( 3) 2 119.539( 43) 1 0.057( 82) 0 5 5 C 4 1.363456( 4) 3 121.407( 44) 2 -0.081( 83) 0 6 6 C 1 1.407588( 5) 2 120.601( 45) 3 0.326( 84) 0 7 7 C 6 1.489658( 6) 1 122.543( 46) 2 180.730( 85) 0 8 8 Si 7 1.951808( 7) 6 108.806( 47) 1 632.166( 86) 0 9 9 C 8 1.883837( 8) 7 107.345( 48) 6 296.632( 87) 0 10 10 C 8 1.878315( 9) 7 110.279( 49) 6 178.016( 88) 0 11 11 C 8 1.881664( 10) 7 110.038( 50) 6 54.920( 89) 0 12 12 Si 7 1.939713( 11) 6 115.560( 51) 1 405.000( 90) 0 13 13 C 12 1.880054( 12) 7 106.395( 52) 6 148.508( 91) 0 14 14 C 12 1.885958( 13) 7 108.949( 53) 6 31.828( 92) 0 15 15 C 12 1.884419( 14) 7 113.538( 54) 6 270.588( 93) 0 16 16 C 3 1.494591( 15) 2 119.128( 55) 1 182.034( 94) 0 17 17 H 1 1.067786( 16) 2 118.851( 56) 3 180.239( 95) 0 18 18 H 2 1.069743( 17) 1 121.967( 57) 6 179.960( 96) 0 19 19 H 4 1.068510( 18) 3 116.879( 58) 2 179.684( 97) 0 20 20 H 5 1.069008( 19) 4 118.935( 59) 3 179.637( 98) 0 21 21 H 7 1.092314( 20) 6 107.692( 60) 1 520.839( 99) 0 22 22 H 9 1.088474( 21) 8 109.641( 61) 7 185.157(100) 0 23 23 H 9 1.087248( 22) 8 112.661( 62) 7 65.981(101) 0 24 24 H 9 1.088239( 23) 8 112.079( 63) 7 303.733(102) 0 25 25 H 10 1.088624( 24) 8 108.912( 64) 7 179.979(103) 0 26 26 H 10 1.087588( 25) 8 111.660( 65) 7 61.936(104) 0 27 27 H 10 1.084816( 26) 8 113.795( 66) 7 299.474(105) 0 28 28 H 11 1.088645( 27) 8 109.215( 67) 7 184.793(106) 0 29 29 H 11 1.085752( 28) 8 113.020( 68) 7 65.668(107) 0 30 30 H 11 1.087381( 29) 8 112.297( 69) 7 303.108(108) 0 31 31 H 13 1.088439( 30) 12 109.739( 70) 7 182.972(109) 0 32 32 H 13 1.084939( 31) 12 113.468( 71) 7 63.020(110) 0 33 33 H 13 1.088508( 32) 12 111.294( 72) 7 301.271(111) 0 34 34 H 14 1.088418( 33) 12 109.339( 73) 7 168.125(112) 0 35 35 H 14 1.088258( 34) 12 111.406( 74) 7 49.921(113) 0 36 36 H 14 1.086273( 35) 12 113.711( 75) 7 287.745(114) 0 37 37 H 15 1.088040( 36) 12 113.408( 76) 7 63.635(115) 0 38 38 H 15 1.085872( 37) 12 112.393( 77) 7 -59.010(116) 0 39 39 H 15 1.088794( 38) 12 109.288( 78) 7 182.480(117) 0 40 40 H 16 1.077298( 39) 3 108.663( 79) 2 -178.529(118) 0 41 41 H 16 1.080122( 40) 3 109.385( 80) 2 61.740(119) 0 42 42 H 16 1.078979( 41) 3 109.001( 81) 2 -59.640(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.359800 3 7 0 1.149902 0.000000 2.065179 4 6 0 2.326366 0.001164 1.414797 5 6 0 2.385172 0.000712 0.052609 6 6 0 1.211540 -0.006892 -0.716539 7 6 0 1.262172 0.008827 -2.205253 8 14 0 1.191290 -1.829706 -2.856657 9 6 0 2.736449 -2.707154 -2.231028 10 6 0 1.191778 -1.855405 -4.734796 11 6 0 -0.325169 -2.701455 -2.163070 12 14 0 0.069134 1.270367 -3.069927 13 6 0 0.926983 1.812875 -4.652451 14 6 0 -0.137592 2.779080 -1.957322 15 6 0 -1.635243 0.559040 -3.444288 16 6 0 1.087800 -0.046347 3.557760 17 1 0 -0.935244 0.003905 -0.515239 18 1 0 -0.907502 0.005792 1.926154 19 1 0 3.210247 0.006370 2.015163 20 1 0 3.342146 0.007605 -0.423765 21 1 0 2.259975 0.341523 -2.499960 22 1 0 2.781349 -3.711329 -2.648631 23 1 0 2.750603 -2.809903 -1.148739 24 1 0 3.648158 -2.196600 -2.534976 25 1 0 1.152274 -2.889230 -5.073540 26 1 0 2.101619 -1.420378 -5.141969 27 1 0 0.347359 -1.339892 -5.179798 28 1 0 -0.306532 -3.747294 -2.464766 29 1 0 -1.258831 -2.281251 -2.524404 30 1 0 -0.347785 -2.687723 -1.076011 31 1 0 0.324614 2.565624 -5.157643 32 1 0 1.087017 1.003131 -5.356578 33 1 0 1.893993 2.266336 -4.442416 34 1 0 -0.627439 3.574479 -2.515932 35 1 0 0.825325 3.164871 -1.628293 36 1 0 -0.741176 2.590983 -1.073980 37 1 0 -2.193694 0.282613 -2.552350 38 1 0 -1.586979 -0.312624 -4.090035 39 1 0 -2.230398 1.306824 -3.965904 40 1 0 2.092245 -0.013223 3.945783 41 1 0 0.607640 -0.962676 3.868327 42 1 0 0.541762 0.813584 3.913508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359800 0.000000 3 N 2.363734 1.349012 0.000000 4 C 2.722798 2.327016 1.344271 0.000000 5 C 2.385753 2.719889 2.361426 1.363456 0.000000 6 C 1.407588 2.403967 2.782409 2.405305 1.403232 7 C 2.540924 3.781899 4.271917 3.773238 2.521733 8 Si 3.595481 4.748211 5.251095 4.783910 3.638628 9 C 4.449081 5.264113 5.320076 4.560175 3.559625 10 C 5.223137 6.481278 7.048684 6.523161 5.271490 11 C 3.475984 4.451315 5.229893 5.209214 4.422317 12 Si 3.323110 4.608806 5.399185 5.178679 4.089779 13 C 5.078495 6.347675 6.961520 6.484756 5.248604 14 C 3.401960 4.329610 5.055833 5.015884 4.257170 15 C 3.853526 5.105469 6.198692 6.294146 5.357589 16 C 3.720633 2.452852 1.494591 2.475600 3.737843 17 H 1.067786 2.095345 3.317590 3.789874 3.368624 18 H 2.129240 1.069743 2.062104 3.274051 3.788390 19 H 3.790331 3.276465 2.060962 1.068510 2.128943 20 H 3.368913 3.788285 3.316750 2.100514 1.069008 21 H 3.387318 4.485741 4.710562 3.930085 2.578262 22 H 5.340890 6.130040 6.217362 5.522776 4.607917 23 H 4.096459 4.664133 4.559283 3.828027 3.078365 24 H 4.955826 5.770909 5.676950 4.709353 3.622003 25 H 5.951151 7.145856 7.701231 7.199401 6.012421 26 H 5.733596 6.979060 7.407173 6.712859 5.392916 27 H 5.361556 6.684484 7.411416 7.014527 5.773040 28 H 4.495692 5.363160 6.056716 6.002840 5.256424 29 H 3.627861 4.677158 5.663071 5.794856 5.012695 30 H 2.915924 3.643897 4.397044 4.537105 3.996313 31 H 5.769669 7.011767 7.709260 7.333514 6.162094 32 H 5.557051 6.877327 7.489507 6.956396 5.652377 33 H 5.334655 6.510699 6.930999 6.294831 5.057624 34 H 4.415937 5.309603 6.076382 6.078172 5.333390 35 H 3.653616 4.430154 4.874781 4.639241 3.907743 36 H 2.901029 3.631228 4.488172 4.723451 4.213403 37 H 3.377374 4.494117 5.707984 6.020665 5.275538 38 H 4.398252 5.684799 6.743509 6.761354 5.747840 39 H 4.734011 5.919931 7.036204 7.170828 6.257625 40 H 4.466192 3.326405 2.103535 2.541832 3.904203 41 H 4.032360 2.754756 2.114743 3.146874 4.318268 42 H 4.033729 2.734382 2.109046 3.176223 4.354936 6 7 8 9 10 6 C 0.000000 7 C 1.489658 0.000000 8 Si 2.811257 1.951808 0.000000 9 C 3.451151 3.090422 1.883837 0.000000 10 C 4.423097 3.143073 1.878315 3.062733 0.000000 11 C 3.422659 3.141187 1.881664 3.062377 3.103338 12 Si 2.911171 1.939713 3.303812 4.861995 3.715182 13 C 4.345564 3.058712 4.069783 5.437657 3.678747 14 C 3.334868 3.113698 4.880127 6.199499 5.564175 15 C 3.983098 3.198899 3.747094 5.590323 3.935354 16 C 4.276271 5.765914 6.658515 6.580882 8.488226 17 H 2.156227 2.772148 3.656024 4.875972 5.077984 18 H 3.387377 4.666478 5.536177 6.157971 7.227675 19 H 3.384849 4.648324 5.584084 5.061407 7.287137 20 H 2.150677 2.738612 3.731066 3.317075 5.165257 21 H 2.097904 1.092314 2.446131 3.097383 3.310896 22 H 4.463198 4.042777 2.472259 1.088474 3.212985 23 H 3.226823 3.358108 2.511817 1.087248 4.025023 24 H 3.746818 3.265816 2.504853 1.088239 3.315030 25 H 5.224447 4.078956 2.457373 3.259238 1.088624 26 H 4.730182 3.372180 2.493772 3.245363 1.087588 27 H 4.737551 3.391732 2.519747 4.033907 1.084816 28 H 4.399028 4.078802 2.464588 3.224322 3.313187 29 H 3.813636 3.420785 2.513440 4.028613 3.327562 30 H 3.122110 3.337444 2.505124 3.293469 4.055825 31 H 5.208444 4.016570 5.036327 6.494937 4.525072 32 H 4.750329 3.309104 3.779609 5.124051 2.927254 33 H 4.417632 3.240438 4.448144 5.507773 4.191341 34 H 4.409748 4.047348 5.712188 7.131327 6.141381 35 H 3.322730 3.237952 5.156414 6.204543 5.915051 36 H 3.269529 3.458427 5.143429 6.442274 6.075217 37 H 3.879386 3.484027 4.001576 5.774795 4.560221 38 H 4.393820 3.431238 3.397284 5.280313 3.243051 39 H 4.912347 4.121011 4.772442 6.617505 4.722518 40 H 4.744779 6.206831 7.098205 6.769436 8.919469 41 H 4.722204 6.185516 6.805718 6.691574 8.669020 42 H 4.749644 6.213362 7.296849 7.414012 9.074094 11 12 13 14 15 11 C 0.000000 12 Si 4.093072 0.000000 13 C 5.305099 1.880054 0.000000 14 C 5.487603 1.885958 3.054602 0.000000 15 C 3.740139 1.884419 3.097864 3.063104 0.000000 16 C 6.463279 6.833568 8.419628 6.316705 7.537249 17 H 3.225912 3.023099 4.884340 3.227607 3.062271 18 H 4.938628 5.245358 7.064625 4.833764 5.447690 19 H 6.106481 6.109208 7.275564 5.888683 7.320507 20 H 4.879896 4.394240 5.193630 4.705470 5.848251 21 H 4.007016 2.446916 2.928304 3.461859 4.013950 22 H 3.302434 5.687785 6.162045 7.150073 6.194789 23 H 3.240525 5.246889 6.080433 6.342887 5.987902 24 H 4.022502 5.011532 5.288136 6.278773 6.027830 25 H 3.269394 4.742353 4.726295 6.595780 4.723906 26 H 4.050222 3.957836 3.474669 5.726386 4.556792 27 H 3.377395 3.367851 3.248692 5.252187 3.247869 28 H 1.088645 5.067965 6.101065 6.548252 4.611882 29 H 1.085752 3.830807 5.105706 5.213992 3.009174 30 H 1.087381 4.451517 5.888237 5.541375 4.219924 31 H 6.093587 2.470126 1.088439 3.240564 3.286793 32 H 5.090847 2.517197 1.084939 4.025992 3.356304 33 H 5.899071 2.491143 1.088508 3.250529 4.045569 34 H 6.293110 2.470031 3.175561 1.088418 3.312158 35 H 6.001950 2.497855 3.314176 1.088258 4.017784 36 H 5.419325 2.526744 4.024135 1.086273 3.247539 37 H 3.542257 2.522684 4.060880 3.288459 1.088040 38 H 3.318414 2.507826 3.339769 4.025894 1.085872 39 H 4.790241 2.468187 3.270548 3.252964 1.088794 40 H 7.098490 7.413553 8.866910 6.900419 8.296674 41 H 6.345962 7.308614 8.967125 6.963785 7.798749 42 H 7.073321 7.014299 8.632649 6.228270 7.677324 16 17 18 19 20 16 C 0.000000 17 H 4.548027 0.000000 18 H 2.578001 2.441551 0.000000 19 H 2.624341 4.856751 4.118711 0.000000 20 H 4.575754 4.278369 4.856092 2.442492 0.000000 21 H 6.182265 3.776576 5.453082 4.626195 2.364990 22 H 7.404018 5.671630 6.953651 5.979650 4.369782 23 H 5.705549 4.680203 5.546606 4.260627 2.968815 24 H 6.949853 5.470752 6.745832 5.074309 3.067471 25 H 9.087655 5.788443 7.849811 7.929026 5.899797 26 H 8.865725 5.714695 7.813266 7.381681 5.083256 27 H 8.863771 5.020854 7.340306 7.859772 5.779650 28 H 7.204997 4.274041 5.807494 6.821106 5.619413 29 H 6.891603 3.059966 5.016120 6.768570 5.551625 30 H 5.523550 2.811483 4.072014 5.428912 4.615822 31 H 9.130340 5.449914 7.632236 8.144066 6.169162 32 H 8.975903 5.341026 7.616494 7.735904 5.514465 33 H 8.366676 5.342835 7.315539 6.967087 4.832036 34 H 7.276136 4.104451 5.704918 6.927486 5.732133 35 H 6.105404 3.785525 5.061281 5.379475 4.213502 36 H 5.635040 2.653832 3.963796 5.642408 4.875463 37 H 6.943332 2.410643 4.667753 7.081036 5.937342 38 H 8.106424 3.647481 6.062805 7.771009 6.151451 39 H 8.333488 3.909234 6.177303 8.189320 6.729633 40 H 1.077298 5.391354 3.616317 2.231054 4.544847 41 H 1.080122 4.746623 2.646815 3.338687 5.180832 42 H 1.078979 4.738241 2.588914 3.372850 5.225293 21 22 23 24 25 21 H 0.000000 22 H 4.088954 0.000000 23 H 3.463813 1.750198 0.000000 24 H 2.893155 1.748908 1.761647 0.000000 25 H 4.276456 3.034784 4.238515 3.626772 0.000000 26 H 3.179557 3.453581 4.277598 3.129012 1.750275 27 H 3.696863 4.237314 4.917922 4.315589 1.749179 28 H 4.827693 3.093559 3.457847 4.248429 3.109677 29 H 4.388797 4.287611 4.271708 4.907731 3.561062 30 H 4.243156 3.648613 3.101649 4.282212 4.274461 31 H 3.969324 7.192414 7.131131 6.372057 5.517928 32 H 3.158136 5.694723 5.917150 4.975858 3.903184 33 H 2.758982 6.303772 6.111488 5.160738 5.246744 34 H 4.334677 8.044902 7.351239 7.182371 7.175533 35 H 3.284710 7.221443 6.295601 6.126649 6.973433 36 H 4.012530 7.389645 6.431771 6.657456 7.043747 37 H 4.454367 6.380587 5.998321 6.346183 5.254759 38 H 4.213704 5.719364 5.805363 5.777044 3.887118 39 H 4.821229 7.213506 7.049413 6.991349 5.502381 40 H 6.457676 7.591913 5.848846 7.013433 9.513314 41 H 6.707177 7.399382 5.759817 7.195110 9.163254 42 H 6.656400 8.279629 6.605678 7.764912 9.739127 26 27 28 29 30 26 H 0.000000 27 H 1.756513 0.000000 28 H 4.287323 3.687080 0.000000 29 H 4.345731 3.243012 1.749204 0.000000 30 H 4.913019 4.375037 1.747293 1.758712 0.000000 31 H 4.364195 3.905645 6.892232 5.738767 6.686516 32 H 2.636071 2.463352 5.733332 4.930658 5.831323 33 H 3.758236 3.992579 6.702026 5.856587 6.395385 34 H 6.268367 5.674281 7.328981 5.889678 6.431700 35 H 5.916025 5.756260 7.053993 5.899743 5.994503 36 H 6.381304 5.787438 6.503611 5.109830 5.293345 37 H 5.296793 3.999119 4.450753 2.729129 3.796032 38 H 3.992422 2.446329 4.009738 2.536607 4.032498 39 H 5.252345 3.888891 5.612378 3.986997 5.277511 40 H 9.196054 9.385143 7.796958 7.631316 6.190728 41 H 9.144775 9.059725 6.978387 6.788915 5.323073 42 H 9.456501 9.346843 7.886925 7.366603 6.160012 31 32 33 34 35 31 H 0.000000 32 H 1.749919 0.000000 33 H 1.750449 1.755730 0.000000 34 H 2.983762 4.197674 3.432229 0.000000 35 H 3.614710 4.317606 3.141450 1.751059 0.000000 36 H 4.220529 4.919779 4.289041 1.749122 1.757993 37 H 4.282706 4.375604 4.921045 3.645664 4.275017 38 H 3.616391 3.238147 4.346535 4.302103 4.896158 39 H 3.087541 3.609910 4.261259 3.132756 4.272495 40 H 9.625349 9.411556 8.694687 7.875408 6.540312 41 H 9.695213 9.444209 9.008312 7.929059 6.877272 42 H 9.241352 9.288042 8.588392 7.094171 6.026650 36 37 38 39 40 36 H 0.000000 37 H 3.102251 0.000000 38 H 4.271172 1.756954 0.000000 39 H 3.497152 1.745992 1.747000 0.000000 40 H 6.325202 7.789899 8.843116 9.111671 0.000000 41 H 6.234918 7.115007 8.280970 8.635987 1.763948 42 H 5.447945 7.040737 8.358025 8.367394 1.757456 41 42 41 H 0.000000 42 H 1.778056 0.000000 Interatomic angles: C1-C2-N3=121.526 C2-N3-C4=119.5389 N3-C4-C5=121.407 C2-C1-C6=120.6009 C1-C6-C7=122.5432 C6-C7-Si8=108.8056 C7-Si8-C9=107.3448 C7-Si8-C10=110.279 C9-Si8-C10=108.995 C7-Si8-C11=110.0383 C9-Si8-C11=108.8338 C10-Si8-C11=111.2501 C6-C7-Si12=115.5595 Si8-C7-Si12=116.2008 C7-Si12-C13=106.3948 C7-Si12-C14=108.9486 C13-Si12-C14=108.4064 C7-Si12-C15=113.5376 C13-Si12-C15=110.7565 C14-Si12-C15=108.6647 C2-N3-C16=119.1281 C4-N3-C16=121.3026 C2-C1-H17=118.8508 C6-C1-H17=120.5483 C1-C2-H18=121.9669 N3-C2-H18=116.5062 N3-C4-H19=116.879 C5-C4-H19=121.7136 C4-C5-H20=118.9349 C6-C7-H21=107.6915 Si8-C7-H21=103.299 Si12-C7-H21=104.0921 Si8-C9-H22=109.6409 Si8-C9-H23=112.6614 H22-C9-H23=107.1088 Si8-C9-H24=112.0791 H22-C9-H24=106.9241 H23-C9-H24=108.1472 Si8-C10-H25=108.9124 Si8-C10-H26=111.6596 H25-C10-H26=107.0808 Si8-C10-H27=113.7951 H25-C10-H27=107.1813 H26-C10-H27=107.9103 Si8-C11-H28=109.2155 Si8-C11-H29=113.0201 H28-C11-H29=107.1151 Si8-C11-H30=112.2968 H28-C11-H30=106.8302 H29-C11-H30=108.0547 Si12-C13-H31=109.7388 Si12-C13-H32=113.4677 H31-C13-H32=107.2516 Si12-C13-H33=111.2938 H31-C13-H33=107.0439 H32-C13-H33=107.7647 Si12-C14-H34=109.3394 Si12-C14-H35=111.4057 H34-C14-H35=107.1171 Si12-C14-H36=113.7106 H34-C14-H36=107.087 H35-C14-H36=107.8889 Si12-C15-H37=113.4077 Si12-C15-H38=112.3927 H37-C15-H38=107.8406 Si12-C15-H39=109.2879 H37-C15-H39=106.6581 H38-C15-H39=106.9007 N3-C16-H40=108.6631 N3-C16-H41=109.3855 H40-C16-H41=109.6943 N3-C16-H42=109.0006 H40-C16-H42=109.183 H41-C16-H42=110.8768 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.397404 -0.538165 0.826793 2 6 0 -2.746194 -0.581548 0.993954 3 7 0 -3.590210 -0.151938 0.033274 4 6 0 -3.092800 0.330302 -1.118721 5 6 0 -1.749016 0.397299 -1.339561 6 6 0 -0.838622 -0.032621 -0.362110 7 6 0 0.631378 0.020338 -0.597430 8 14 0 1.321840 1.702696 0.111435 9 6 0 0.524222 3.096552 -0.873355 10 6 0 3.185205 1.786424 -0.109764 11 6 0 0.841035 1.885388 1.921437 12 14 0 1.614500 -1.580392 -0.114087 13 6 0 3.066067 -1.691131 -1.303748 14 6 0 0.507778 -3.083538 -0.383448 15 6 0 2.213493 -1.584925 1.672592 16 6 0 -5.062015 -0.181385 0.291584 17 1 0 -0.769010 -0.893032 1.613786 18 1 0 -3.194152 -0.961749 1.887895 19 1 0 -3.799361 0.653886 -1.852055 20 1 0 -1.396763 0.782422 -2.272500 21 1 0 0.792030 0.116337 -1.673592 22 1 0 0.952161 4.050274 -0.569945 23 1 0 -0.549100 3.162004 -0.712719 24 1 0 0.701420 2.995560 -1.942311 25 1 0 3.546090 2.731690 0.291902 26 1 0 3.466482 1.757393 -1.159949 27 1 0 3.722669 0.994905 0.401563 28 1 0 1.158105 2.863372 2.279433 29 1 0 1.308548 1.143692 2.561888 30 1 0 -0.234647 1.829196 2.070259 31 1 0 3.628277 -2.603558 -1.113764 32 1 0 3.760009 -0.861663 -1.217037 33 1 0 2.727602 -1.734314 -2.337396 34 1 0 1.108026 -3.989212 -0.319326 35 1 0 0.053101 -3.069945 -1.372078 36 1 0 -0.289017 -3.176192 0.349028 37 1 0 1.404209 -1.578940 2.399817 38 1 0 2.864753 -0.744367 1.892682 39 1 0 2.791184 -2.489430 1.855942 40 1 0 -5.573624 0.170722 -0.588669 41 1 0 -5.292132 0.461942 1.128149 42 1 0 -5.362911 -1.197624 0.493865 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5639337 0.3063261 0.2443285 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1429.2087088879 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.67969788 A.U. after 16 cycles Convg = 0.5179D-08 -V/T = 2.0050 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000107639 -0.003457383 -0.000315721 2 6 0.000158780 0.000467531 -0.000086382 3 7 -0.001624660 -0.003361587 -0.000043596 4 6 0.000142570 0.000378059 0.000033762 5 6 0.000291085 0.000162981 0.000130994 6 6 0.000165481 0.006890899 0.000171796 7 6 -0.002248212 -0.002719235 -0.000532353 8 14 -0.000303115 0.000095451 0.000858452 9 6 -0.000074783 0.000045547 -0.000234571 10 6 0.000288067 -0.000191659 0.000227941 11 6 -0.000004186 -0.000416978 -0.000273654 12 14 0.000986265 0.002526495 0.000309181 13 6 -0.000388625 0.000066571 -0.000073196 14 6 0.000984139 0.000467987 -0.000018739 15 6 0.000564083 -0.000781453 -0.000537931 16 6 0.001601121 0.002057314 0.000077791 17 1 0.000123034 -0.000219786 0.000008226 18 1 0.000117288 -0.000206462 -0.000127136 19 1 0.000072117 -0.000227462 0.000239361 20 1 -0.000142370 -0.000017556 0.000022526 21 1 0.000227717 -0.001064945 0.000112027 22 1 0.000028559 -0.000123868 0.000248360 23 1 -0.000050718 0.000088394 0.000040552 24 1 -0.000020771 0.000128027 0.000069325 25 1 0.000091869 0.000011312 -0.000080646 26 1 -0.000095419 0.000149040 -0.000023285 27 1 -0.000367329 -0.000035802 0.000015841 28 1 -0.000092338 0.000056550 -0.000202886 29 1 -0.000157031 0.000077831 -0.000058723 30 1 0.000241937 -0.000214288 -0.000165726 31 1 -0.000005747 -0.000057430 -0.000047782 32 1 0.000035648 -0.000153462 -0.000154069 33 1 -0.000157862 -0.000092840 0.000135320 34 1 -0.000077968 -0.000041938 0.000042064 35 1 -0.000062520 0.000321401 0.000097629 36 1 0.000013658 -0.000117962 -0.000049216 37 1 0.000362247 -0.000320647 -0.000032609 38 1 -0.000833049 -0.000479802 0.000106186 39 1 0.000639236 0.000375090 0.000205141 40 1 0.000452078 -0.000428661 0.000311037 41 1 0.000069005 0.000643909 -0.000629208 42 1 -0.000841643 -0.000279183 0.000223916 ------------------------------------------------------------------- Cartesian Forces: Max 0.006890899 RMS 0.000939000 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000153( 1) 3 N 2 0.000208( 2) 1 0.000311( 42) 4 C 3 0.000112( 3) 2 0.002026( 43) 1 0.000976( 82) 0 5 C 4 -0.000147( 4) 3 0.000313( 44) 2 0.000320( 83) 0 6 C 1 -0.000368( 5) 2 -0.000253( 45) 3 -0.001452( 84) 0 7 C 6 -0.000024( 6) 1 0.000498( 46) 2 -0.000971( 85) 0 8 Si 7 0.000189( 7) 6 -0.000100( 47) 1 -0.000892( 86) 0 9 C 8 -0.000120( 8) 7 -0.001092( 48) 6 0.000586( 87) 0 10 C 8 -0.000139( 9) 7 0.000025( 49) 6 -0.000946( 88) 0 11 C 8 -0.000019( 10) 7 0.002834( 50) 6 0.000883( 89) 0 12 Si 7 -0.000145( 11) 6 -0.000078( 51) 1 0.007704( 90) 0 13 C 12 -0.000187( 12) 7 0.000811( 52) 6 0.001319( 91) 0 14 C 12 0.000452( 13) 7 -0.000732( 53) 6 0.002517( 92) 0 15 C 12 -0.000155( 14) 7 -0.002342( 54) 6 -0.001265( 93) 0 16 C 3 -0.000131( 15) 2 0.002566( 55) 1 -0.003311( 94) 0 17 H 1 -0.000113( 16) 2 0.000106( 56) 3 -0.000388( 95) 0 18 H 2 -0.000168( 17) 1 -0.000091( 57) 6 0.000353( 96) 0 19 H 4 0.000193( 18) 3 -0.000317( 58) 2 0.000412( 97) 0 20 H 5 -0.000138( 19) 4 0.000088( 59) 3 0.000029( 98) 0 21 H 7 -0.000147( 20) 6 -0.000154( 60) 1 0.002129( 99) 0 22 H 9 0.000020( 21) 8 0.000342( 61) 7 -0.000432( 100) 0 23 H 9 0.000031( 22) 8 -0.000181( 62) 7 -0.000108( 101) 0 24 H 9 0.000023( 23) 8 -0.000138( 63) 7 0.000245( 102) 0 25 H 10 0.000011( 24) 8 0.000167( 64) 7 -0.000178( 103) 0 26 H 10 -0.000011( 25) 8 0.000056( 65) 7 -0.000336( 104) 0 27 H 10 0.000262( 26) 8 -0.000272( 66) 7 -0.000420( 105) 0 28 H 11 0.000000( 27) 8 -0.000058( 67) 7 -0.000443( 106) 0 29 H 11 0.000185( 28) 8 -0.000008( 68) 7 -0.000012( 107) 0 30 H 11 -0.000173( 29) 8 -0.000202( 69) 7 -0.000577( 108) 0 31 H 13 -0.000014( 30) 12 0.000057( 70) 7 -0.000132( 109) 0 32 H 13 0.000220( 31) 12 0.000032( 71) 7 0.000007( 110) 0 33 H 13 -0.000153( 32) 12 -0.000347( 72) 7 0.000009( 111) 0 34 H 14 -0.000017( 33) 12 0.000012( 73) 7 0.000187( 112) 0 35 H 14 0.000088( 34) 12 0.000639( 74) 7 0.000213( 113) 0 36 H 14 -0.000027( 35) 12 -0.000256( 75) 7 0.000032( 114) 0 37 H 15 -0.000131( 36) 12 -0.000332( 76) 7 -0.000827( 115) 0 38 H 15 0.000285( 37) 12 0.001786( 77) 7 0.000589( 116) 0 39 H 15 -0.000190( 38) 12 -0.001521( 78) 7 -0.000183( 117) 0 40 H 16 0.000520( 39) 3 0.000298( 79) 2 -0.000847( 118) 0 41 H 16 -0.000758( 40) 3 -0.000865( 80) 2 -0.000477( 119) 0 42 H 16 0.000277( 41) 3 0.000382( 81) 2 0.001641( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.007704237 RMS 0.001059011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 8 out of a maximum of 130 on scan point 23 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 3 4 5 6 7 Trust test=-2.77D+00 RLast= 9.56D-01 DXMaxT set to 4.72D-01 Eigenvalues --- -0.00008 0.00281 0.00302 0.00466 0.00729 Eigenvalues --- 0.00831 0.01713 0.03509 0.03673 0.04207 Eigenvalues --- 0.05533 0.07062 0.07874 0.07971 0.08155 Eigenvalues --- 0.08168 0.08300 0.08401 0.08747 0.08885 Eigenvalues --- 0.09196 0.09242 0.09485 0.09970 0.10162 Eigenvalues --- 0.10873 0.11783 0.13010 0.13603 0.16389 Eigenvalues --- 0.17411 0.17805 0.18326 0.18540 0.18759 Eigenvalues --- 0.18967 0.19574 0.19924 0.20059 0.20273 Eigenvalues --- 0.20684 0.21818 0.22045 0.23009 0.23283 Eigenvalues --- 0.24126 0.24541 0.27072 0.28427 0.29490 Eigenvalues --- 0.29991 0.30209 0.30395 0.30752 0.31231 Eigenvalues --- 0.31698 0.31770 0.32051 0.32509 0.32728 Eigenvalues --- 0.33170 0.33332 0.33425 0.33733 0.33937 Eigenvalues --- 0.34129 0.34213 0.34766 0.35122 0.35189 Eigenvalues --- 0.35683 0.36400 0.36586 0.37467 0.37620 Eigenvalues --- 0.38192 0.38397 0.38413 0.38429 0.38467 Eigenvalues --- 0.38502 0.38529 0.38567 0.38627 0.38642 Eigenvalues --- 0.38700 0.38871 0.39138 0.39290 0.39427 Eigenvalues --- 0.39575 0.39936 0.40215 0.40626 0.40823 Eigenvalues --- 0.41177 0.41256 0.41308 0.41361 0.41608 Eigenvalues --- 0.43458 0.44811 0.46952 0.47280 0.49142 Eigenvalues --- 0.51213 0.51789 0.54076 0.56287 0.58143 Eigenvalues --- 0.61627 0.68644 0.74307 0.79074 0.83946 Eigenvalues --- 1.15766 2.15767 3.50421 24.157771000.00000 RFO step: Lambda=-8.29556048D-05. Quartic linear search produced a step of -0.91510. Maximum step size ( 0.472) exceeded in Quadratic search. -- Step size scaled by 0.016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.56965 0.00015 0.00310 0.00166 0.00476 2.57442 r2 2.54926 0.00021 -0.00424 -0.00227 -0.00650 2.54276 r3 2.54030 0.00011 0.00429 0.00230 0.00659 2.54689 r4 2.57656 -0.00015 -0.00331 -0.00177 -0.00508 2.57148 r5 2.65996 -0.00037 -0.00344 -0.00184 -0.00528 2.65468 r6 2.81505 -0.00002 0.00029 0.00012 0.00041 2.81546 r7 3.68838 0.00019 0.00429 0.00236 0.00665 3.69504 r8 3.55994 -0.00012 -0.00019 -0.00011 -0.00030 3.55964 r9 3.54950 -0.00014 -0.00079 -0.00045 -0.00123 3.54827 r10 3.55583 -0.00002 -0.00058 -0.00032 -0.00090 3.55493 r11 3.66553 -0.00015 -0.00195 -0.00106 -0.00301 3.66251 r12 3.55279 -0.00019 -0.00115 -0.00063 -0.00178 3.55101 r13 3.56394 0.00045 0.00018 0.00009 0.00027 3.56422 r14 3.56104 -0.00016 0.00022 0.00011 0.00033 3.56137 r15 2.82437 -0.00013 -0.00034 -0.00019 -0.00053 2.82384 r16 2.01782 -0.00011 -0.00077 -0.00042 -0.00119 2.01663 r17 2.02152 -0.00017 -0.00113 -0.00061 -0.00174 2.01978 r18 2.01919 0.00019 0.00108 0.00058 0.00166 2.02085 r19 2.02013 -0.00014 -0.00045 -0.00025 -0.00070 2.01943 r20 2.06417 -0.00015 -0.00081 -0.00045 -0.00126 2.06292 r21 2.05692 0.00002 -0.00020 -0.00011 -0.00031 2.05661 r22 2.05460 0.00003 0.00017 0.00009 0.00026 2.05486 r23 2.05647 0.00002 0.00006 0.00003 0.00009 2.05656 r24 2.05720 0.00001 -0.00005 -0.00003 -0.00007 2.05713 r25 2.05524 -0.00001 -0.00073 -0.00040 -0.00113 2.05412 r26 2.05001 0.00026 0.00159 0.00088 0.00247 2.05248 r27 2.05724 0.00000 0.00016 0.00009 0.00025 2.05749 r28 2.05177 0.00018 0.00027 0.00015 0.00042 2.05220 r29 2.05485 -0.00017 -0.00032 -0.00017 -0.00050 2.05435 r30 2.05685 -0.00001 0.00016 0.00009 0.00024 2.05709 r31 2.05024 0.00022 -0.00013 -0.00006 -0.00019 2.05004 r32 2.05698 -0.00015 -0.00046 -0.00026 -0.00071 2.05627 r33 2.05681 -0.00002 -0.00015 -0.00008 -0.00022 2.05659 r34 2.05651 0.00009 0.00004 0.00002 0.00005 2.05656 r35 2.05276 -0.00003 0.00033 0.00017 0.00050 2.05326 r36 2.05610 -0.00013 -0.00072 -0.00040 -0.00112 2.05498 r37 2.05200 0.00028 0.00070 0.00040 0.00110 2.05310 r38 2.05752 -0.00019 -0.00018 -0.00010 -0.00028 2.05724 r39 2.03580 0.00052 0.00188 0.00102 0.00290 2.03869 r40 2.04114 -0.00076 -0.00070 -0.00039 -0.00110 2.04004 r41 2.03898 0.00028 -0.00119 -0.00063 -0.00182 2.03716 a1 2.12103 0.00031 0.00043 0.00023 0.00066 2.12169 a2 2.08635 0.00203 -0.00028 -0.00015 -0.00043 2.08591 a3 2.11895 0.00031 0.00002 0.00001 0.00003 2.11898 a4 2.10488 -0.00025 0.00028 0.00014 0.00042 2.10530 a5 2.13878 0.00050 0.00275 0.00152 0.00427 2.14305 a6 1.89902 -0.00010 -0.00917 -0.00491 -0.01408 1.88493 a7 1.87352 -0.00109 -0.00605 -0.00329 -0.00934 1.86418 a8 1.92473 0.00002 -0.00141 -0.00078 -0.00220 1.92253 a9 1.92053 0.00283 0.01251 0.00688 0.01940 1.93993 a10 2.01689 -0.00008 0.00052 0.00031 0.00083 2.01773 a11 1.85694 0.00081 0.01376 0.00758 0.02134 1.87828 a12 1.90151 -0.00073 -0.00725 -0.00389 -0.01113 1.89038 a13 1.98161 -0.00234 -0.00702 -0.00400 -0.01102 1.97058 a14 2.07918 0.00257 0.01862 0.01001 0.02863 2.10781 a15 2.07434 0.00011 -0.00145 -0.00076 -0.00221 2.07212 a16 2.12872 -0.00009 -0.00308 -0.00165 -0.00473 2.12399 a17 2.03992 -0.00032 -0.00292 -0.00157 -0.00449 2.03544 a18 2.07581 0.00009 0.00102 0.00056 0.00158 2.07739 a19 1.87957 -0.00015 0.00276 0.00148 0.00425 1.88382 a20 1.91359 0.00034 0.00393 0.00215 0.00609 1.91968 a21 1.96631 -0.00018 -0.00195 -0.00111 -0.00307 1.96325 a22 1.95615 -0.00014 -0.00133 -0.00068 -0.00201 1.95414 a23 1.90088 0.00017 -0.00010 -0.00004 -0.00014 1.90074 a24 1.94883 0.00006 0.00669 0.00368 0.01038 1.95920 a25 1.98610 -0.00027 -0.00762 -0.00418 -0.01180 1.97430 a26 1.90617 -0.00006 -0.00413 -0.00227 -0.00640 1.89977 a27 1.97257 -0.00001 0.00348 0.00191 0.00539 1.97796 a28 1.95995 -0.00020 -0.00088 -0.00049 -0.00137 1.95858 a29 1.91530 0.00006 -0.00364 -0.00196 -0.00561 1.90970 a30 1.98039 0.00003 0.00024 0.00016 0.00040 1.98078 a31 1.94244 -0.00035 0.00262 0.00136 0.00398 1.94642 a32 1.90833 0.00001 0.00435 0.00238 0.00673 1.91506 a33 1.94440 0.00064 -0.00194 -0.00108 -0.00303 1.94137 a34 1.98462 -0.00026 -0.00242 -0.00130 -0.00372 1.98090 a35 1.97934 -0.00033 0.00370 0.00198 0.00568 1.98502 a36 1.96162 0.00179 0.00685 0.00394 0.01079 1.97241 a37 1.90743 -0.00152 -0.00966 -0.00545 -0.01511 1.89233 a38 1.89653 0.00030 0.00420 0.00230 0.00651 1.90303 a39 1.90914 -0.00086 -0.00263 -0.00147 -0.00411 1.90503 a40 1.90242 0.00038 -0.00142 -0.00074 -0.00216 1.90026 d1 0.00100 0.00098 -0.00163 -0.00087 -0.00250 -0.00150 d2 -0.00141 0.00032 0.00102 0.00051 0.00153 0.00013 d3 0.00569 -0.00145 0.00046 0.00025 0.00071 0.00640 d4 3.15434 -0.00097 -0.00637 -0.00350 -0.00987 3.14447 d6 5.17720 0.00059 -0.01239 -0.00646 -0.01885 5.15835 d7 3.10697 -0.00095 -0.01247 -0.00661 -0.01908 3.08789 d8 0.95853 0.00088 -0.00933 -0.00488 -0.01422 0.94432 d10 2.59195 0.00132 0.05584 0.03030 0.08613 2.67809 d11 0.55550 0.00252 0.05287 0.02865 0.08152 0.63702 d12 4.72265 -0.00127 0.04926 0.02651 0.07576 4.79842 d13 3.17710 -0.00331 -0.00864 -0.00493 -0.01357 3.16353 d14 3.14577 -0.00039 -0.00238 -0.00133 -0.00371 3.14206 d15 3.14090 0.00035 0.00050 0.00031 0.00080 3.14170 d16 3.13608 0.00041 0.00078 0.00037 0.00114 3.13722 d17 3.13526 0.00003 -0.00069 -0.00041 -0.00110 3.13416 d18 9.09036 0.00213 0.02298 0.01257 0.03556 9.12591 d19 3.23161 -0.00043 -0.01815 -0.00960 -0.02775 3.20385 d20 1.15158 -0.00011 -0.01792 -0.00940 -0.02732 1.12427 d21 5.30114 0.00025 -0.01420 -0.00738 -0.02158 5.27956 d22 3.14123 -0.00018 -0.09312 -0.05067 -0.14378 2.99744 d23 1.08099 -0.00034 -0.09785 -0.05327 -0.15111 0.92988 d24 5.22680 -0.00042 -0.09901 -0.05390 -0.15291 5.07390 d25 3.22525 -0.00044 -0.09656 -0.05146 -0.14802 3.07723 d26 1.14613 -0.00001 -0.09407 -0.05009 -0.14416 1.00197 d27 5.29024 -0.00058 -0.09882 -0.05271 -0.15153 5.13870 d28 3.19347 -0.00013 0.04791 0.02531 0.07322 3.26669 d29 1.09991 0.00001 0.05105 0.02698 0.07803 1.17795 d30 5.25817 0.00001 0.04711 0.02486 0.07197 5.33014 d31 2.93434 0.00019 0.07293 0.04095 0.11388 3.04822 d32 0.87128 0.00021 0.07067 0.03974 0.11041 0.98169 d33 5.02210 0.00003 0.07513 0.04218 0.11731 5.13941 d34 1.11065 -0.00083 -0.02659 -0.01511 -0.04170 1.06895 d35 -1.02992 0.00059 -0.03030 -0.01719 -0.04750 -1.07741 d36 3.18488 -0.00018 -0.02986 -0.01699 -0.04685 3.13803 d37 -3.11592 -0.00085 0.47655 0.25811 0.73466 -2.38126 d38 1.07756 -0.00048 0.46397 0.25131 0.71528 1.79284 d39 -1.04092 0.00164 0.47927 0.25965 0.73892 -0.30199 d5 11.03338 -0.00089 0.00962 0.00522 0.01484 11.04822 d9 7.06858 0.00770 0.00000 0.00000 0.00000 7.06858 Item Value Threshold Converged? Maximum Force 0.003311 0.002500 NO RMS Force 0.000795 0.001667 YES Maximum Displacement 0.738922 0.010000 NO RMS Displacement 0.123139 0.006667 NO Predicted change in Energy=-9.519237D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.362322( 1) 3 3 N 2 1.345571( 2) 1 121.564( 42) 4 4 C 3 1.347757( 3) 2 119.514( 43) 1 -0.086( 82) 0 5 5 C 4 1.360768( 4) 3 121.409( 44) 2 0.007( 83) 0 6 6 C 1 1.404794( 5) 2 120.625( 45) 3 0.367( 84) 0 7 7 C 6 1.489876( 6) 1 122.788( 46) 2 180.165( 85) 0 8 8 Si 7 1.955329( 7) 6 107.999( 47) 1 633.016( 86) 0 9 9 C 8 1.883679( 8) 7 106.810( 48) 6 295.552( 87) 0 10 10 C 8 1.877663( 9) 7 110.153( 49) 6 176.923( 88) 0 11 11 C 8 1.881190( 10) 7 111.150( 50) 6 54.105( 89) 0 12 12 Si 7 1.938119( 11) 6 115.607( 51) 1 405.000( 90) 0 13 13 C 12 1.879111( 12) 7 107.618( 52) 6 153.443( 91) 0 14 14 C 12 1.886103( 13) 7 108.311( 53) 6 36.499( 92) 0 15 15 C 12 1.884593( 14) 7 112.906( 54) 6 274.929( 93) 0 16 16 C 3 1.494311( 15) 2 120.768( 55) 1 181.257( 94) 0 17 17 H 1 1.067156( 16) 2 118.724( 56) 3 180.027( 95) 0 18 18 H 2 1.068822( 17) 1 121.696( 57) 6 180.006( 96) 0 19 19 H 4 1.069387( 18) 3 116.622( 58) 2 179.750( 97) 0 20 20 H 5 1.068636( 19) 4 119.026( 59) 3 179.574( 98) 0 21 21 H 7 1.091649( 20) 6 107.935( 60) 1 522.876( 99) 0 22 22 H 9 1.088312( 21) 8 109.990( 61) 7 183.567(100) 0 23 23 H 9 1.087387( 22) 8 112.486( 62) 7 64.416(101) 0 24 24 H 9 1.088287( 23) 8 111.964( 63) 7 302.496(102) 0 25 25 H 10 1.088585( 24) 8 108.904( 64) 7 171.741(103) 0 26 26 H 10 1.086991( 25) 8 112.254( 65) 7 53.278(104) 0 27 27 H 10 1.086125( 26) 8 113.119( 66) 7 290.713(105) 0 28 28 H 11 1.088775( 27) 8 108.849( 67) 7 176.312(106) 0 29 29 H 11 1.085977( 28) 8 113.329( 68) 7 57.409(107) 0 30 30 H 11 1.087117( 29) 8 112.218( 69) 7 294.426(108) 0 31 31 H 13 1.088568( 30) 12 109.418( 70) 7 187.167(109) 0 32 32 H 13 1.084836( 31) 12 113.490( 71) 7 67.491(110) 0 33 33 H 13 1.088130( 32) 12 111.522( 72) 7 305.395(111) 0 34 34 H 14 1.088301( 33) 12 109.725( 73) 7 174.650(112) 0 35 35 H 14 1.088287( 34) 12 111.232( 74) 7 56.247(113) 0 36 36 H 14 1.086539( 35) 12 113.497( 75) 7 294.467(114) 0 37 37 H 15 1.087449( 36) 12 113.733( 76) 7 61.246(115) 0 38 38 H 15 1.086456( 37) 12 113.011( 77) 7 -61.731(116) 0 39 39 H 15 1.088647( 38) 12 108.422( 78) 7 179.796(117) 0 40 40 H 16 1.078830( 39) 3 109.036( 79) 2 -136.436(118) 0 41 41 H 16 1.079543( 40) 3 109.150( 80) 2 102.722(119) 0 42 42 H 16 1.078019( 41) 3 108.877( 81) 2 -17.303(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.362322 3 7 0 1.146503 0.000000 2.066660 4 6 0 2.326165 -0.001762 1.414860 5 6 0 2.385204 -0.003403 0.055375 6 6 0 1.208832 -0.007736 -0.715619 7 6 0 1.265095 -0.004492 -2.204429 8 14 0 1.175527 -1.859401 -2.816475 9 6 0 2.730814 -2.716183 -2.187779 10 6 0 1.147605 -1.920831 -4.692925 11 6 0 -0.329397 -2.736605 -2.106130 12 14 0 0.071521 1.242964 -3.085075 13 6 0 0.831434 1.680373 -4.747081 14 6 0 -0.020062 2.812016 -2.042447 15 6 0 -1.662180 0.547527 -3.334760 16 6 0 1.125920 -0.028171 3.560564 17 1 0 -0.935837 0.000439 -0.512866 18 1 0 -0.909390 0.005718 1.923889 19 1 0 3.207938 0.002498 2.019879 20 1 0 3.341219 0.002175 -0.422105 21 1 0 2.272018 0.294140 -2.502126 22 1 0 2.765048 -3.740542 -2.553757 23 1 0 2.768665 -2.765179 -1.102156 24 1 0 3.636261 -2.222249 -2.535000 25 1 0 1.245977 -2.956512 -5.013401 26 1 0 1.973081 -1.368985 -5.135201 27 1 0 0.223220 -1.541088 -5.118337 28 1 0 -0.378892 -3.742009 -2.521031 29 1 0 -1.267469 -2.246524 -2.349414 30 1 0 -0.271259 -2.843081 -1.025802 31 1 0 0.251084 2.475114 -5.212442 32 1 0 0.854324 0.849478 -5.444188 33 1 0 1.848301 2.051361 -4.635834 34 1 0 -0.609331 3.564767 -2.562569 35 1 0 0.969276 3.234974 -1.879095 36 1 0 -0.481053 2.659918 -1.070377 37 1 0 -2.170449 0.295475 -2.407032 38 1 0 -1.678486 -0.335627 -3.967341 39 1 0 -2.268722 1.304663 -3.828728 40 1 0 1.851864 0.676149 3.935814 41 1 0 1.357014 -1.026852 3.899153 42 1 0 0.143910 0.257635 3.901294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362322 0.000000 3 N 2.363378 1.345571 0.000000 4 C 2.722660 2.326759 1.347757 0.000000 5 C 2.385849 2.719802 2.362130 1.360768 0.000000 6 C 1.404794 2.403991 2.782988 2.405704 1.406521 7 C 2.541652 3.784468 4.272738 3.771622 2.522173 8 Si 3.573761 4.722455 5.225249 4.762246 3.627060 9 C 4.429602 5.238149 5.290363 4.528889 3.536999 10 C 5.199052 6.455432 7.027203 6.509752 5.268257 11 C 3.468903 4.430312 5.203793 5.189291 4.417188 12 Si 3.326825 4.618378 5.407488 5.184803 4.094995 13 C 5.103892 6.390598 7.024955 6.559979 5.320985 14 C 3.475547 4.415913 5.114007 5.037370 4.255907 15 C 3.766066 5.012505 6.112596 6.226355 5.308281 16 C 3.734448 2.469971 1.494311 2.458725 3.724616 17 H 1.067156 2.095738 3.315131 3.789035 3.369306 18 H 2.127997 1.068822 2.060853 3.275360 3.787582 19 H 3.790881 3.274638 2.061967 1.069387 2.129836 20 H 3.367777 3.787866 3.318243 2.098760 1.068636 21 H 3.392524 4.492498 4.714563 3.928520 2.577237 22 H 5.306489 6.080528 6.161136 5.470011 4.573626 23 H 4.065276 4.624432 4.507662 3.763994 3.018994 24 H 4.958529 5.774937 5.684414 4.716811 3.632969 25 H 5.952110 7.137455 7.673208 7.156808 5.975883 26 H 5.668991 6.927118 7.377273 6.700542 5.383004 27 H 5.349967 6.665112 7.406186 7.033816 5.814288 28 H 4.527890 5.406165 6.113622 6.066137 5.315568 29 H 3.488997 4.519993 5.511429 5.667709 4.914939 30 H 3.034627 3.722879 4.433563 4.558129 4.036026 31 H 5.775706 7.029705 7.740367 7.373059 6.200597 32 H 5.575901 6.912312 7.564379 7.066645 5.772018 33 H 5.395856 6.603194 7.044433 6.407384 5.149540 34 H 4.432337 5.337004 6.100842 6.095671 5.343473 35 H 3.864654 4.680954 5.105433 4.813288 4.029157 36 H 2.907281 3.636564 4.423246 4.597979 4.071366 37 H 3.254529 4.359608 5.577042 5.908870 5.187171 38 H 4.320852 5.597792 6.671011 6.716903 5.727669 39 H 4.637715 5.813453 6.936967 7.093303 6.201316 40 H 4.401955 3.241826 2.109134 2.653250 3.975431 41 H 4.254328 3.054738 2.111106 2.856882 4.108437 42 H 3.912439 2.556064 2.106526 3.318415 4.458995 6 7 8 9 10 6 C 0.000000 7 C 1.489876 0.000000 8 Si 2.800602 1.955329 0.000000 9 C 3.437931 3.082511 1.883679 0.000000 10 C 4.413915 3.143051 1.877663 3.068370 0.000000 11 C 3.427301 3.164887 1.881190 3.061368 3.088452 12 Si 2.910679 1.938119 3.303884 4.853022 3.708468 13 C 4.386893 3.080895 4.046683 5.430228 3.615462 14 C 3.349873 3.100094 4.883717 6.176522 5.548722 15 C 3.925675 3.186112 3.756928 5.591579 3.978982 16 C 4.277035 5.766721 6.634944 6.545574 8.467745 17 H 2.154248 2.775881 3.636411 4.861039 5.050239 18 H 3.384383 4.665994 5.504235 6.129082 7.192013 19 H 3.388137 4.649673 5.566658 5.032222 7.280515 20 H 2.152515 2.736241 3.726753 3.298434 5.172020 21 H 2.100738 1.091649 2.436975 3.061266 3.312099 22 H 4.442342 4.041035 2.476750 1.088312 3.240913 23 H 3.191549 3.331234 2.509463 1.087387 4.029191 24 H 3.755879 3.263456 2.503217 1.088287 3.307703 25 H 5.212254 4.074937 2.456644 3.201037 1.088585 26 H 4.687193 3.309457 2.500618 3.328122 1.086991 27 H 4.765137 3.455067 2.511331 4.032003 1.086125 28 H 4.441304 4.095359 2.459211 3.291450 3.219319 29 H 3.716656 3.385500 2.517189 4.029016 3.380933 30 H 3.213420 3.436151 2.503463 3.221604 4.038752 31 H 5.225250 4.028003 5.038182 6.499785 4.516412 32 H 4.818699 3.375505 3.787622 5.180671 2.885311 33 H 4.474023 3.237034 4.365405 5.431508 4.033924 34 H 4.413583 4.047388 5.715925 7.123719 6.141419 35 H 3.453437 3.269173 5.184003 6.214062 5.876374 36 H 3.177726 3.381448 5.120290 6.361379 6.062891 37 H 3.791089 3.454561 4.000836 5.756781 4.598565 38 H 4.360942 3.447054 3.433915 5.317500 3.320562 39 H 4.848424 4.103669 4.785271 6.622331 4.777232 40 H 4.745210 6.205655 7.244298 7.055414 9.038552 41 H 4.728285 6.189296 6.769470 6.464666 8.640999 42 H 4.745563 6.213342 7.118602 7.253446 8.922652 11 12 13 14 15 11 C 0.000000 12 Si 4.117771 0.000000 13 C 5.275590 1.879111 0.000000 14 C 5.557601 1.886103 3.052983 0.000000 15 C 3.751182 1.884593 3.081575 3.081319 0.000000 16 C 6.447090 6.847778 8.486625 6.385426 7.459920 17 H 3.224541 3.029010 4.886104 3.329148 2.964788 18 H 4.908948 5.251922 7.094842 4.939436 5.339816 19 H 6.085998 6.118531 7.365784 5.900497 7.258599 20 H 4.879577 4.395668 5.274541 4.671073 5.815064 21 H 4.013675 2.466229 3.006119 3.435788 4.029317 22 H 3.283878 5.689703 6.159210 7.138228 6.212717 23 H 3.256803 5.222237 6.066405 6.306048 5.965813 24 H 4.021807 5.001765 5.290634 6.241404 6.031977 25 H 3.313970 4.767954 4.662990 6.611001 4.853195 26 H 4.043150 3.826385 3.279113 5.569427 4.486616 27 H 3.287558 3.450813 3.299329 5.335710 3.331395 28 H 1.088775 5.036961 5.985184 6.581265 4.550726 29 H 1.085977 3.809281 5.057146 5.219107 2.988884 30 H 1.087117 4.588449 5.960326 5.751242 4.331532 31 H 6.094928 2.464980 1.088568 3.199358 3.301796 32 H 5.040220 2.516550 1.084836 4.023425 3.297523 33 H 5.836642 2.493052 1.088130 3.285579 4.034574 34 H 6.324080 2.475347 3.224723 1.088301 3.287630 35 H 6.115378 2.495688 3.265139 1.088287 4.033099 36 H 5.497112 2.524303 4.024958 1.086539 3.314315 37 H 3.559988 2.526639 4.050318 3.330174 1.087449 38 H 3.323980 2.516519 3.312394 4.045151 1.086456 39 H 4.802100 2.456331 3.255073 3.243360 1.088647 40 H 7.273917 7.265245 8.800137 6.618583 8.076279 41 H 6.467662 7.455468 9.075388 7.206654 7.995229 42 H 6.728940 7.055882 8.791545 6.471461 7.463677 16 17 18 19 20 16 C 0.000000 17 H 4.565576 0.000000 18 H 2.611961 2.436904 0.000000 19 H 2.590261 4.856508 4.118448 0.000000 20 H 4.557425 4.278019 4.855037 2.445618 0.000000 21 H 6.178481 3.785994 5.458402 4.627042 2.356887 22 H 7.338485 5.644177 6.898208 5.926605 4.345554 23 H 5.650733 4.660391 5.510255 4.195248 2.906636 24 H 6.947783 5.471147 6.745996 5.087227 3.082115 25 H 9.061041 5.810223 7.845152 7.878582 5.850116 26 H 8.839219 5.630551 7.747851 7.389249 5.095601 27 H 8.855908 4.993004 7.298517 7.889570 5.844499 28 H 7.283052 4.283554 5.838167 6.892499 5.680108 29 H 6.751092 2.920913 4.843752 6.646660 5.478246 30 H 5.559729 2.964857 4.150126 5.429393 4.637880 31 H 9.165009 5.442317 7.640146 8.195320 6.213830 32 H 9.051497 5.314460 7.623069 7.872050 5.667794 33 H 8.486885 5.381131 7.404018 7.095418 4.917670 34 H 7.308423 4.124600 5.734559 6.946951 5.734151 35 H 6.345276 3.994778 5.331057 5.537373 4.266137 36 H 5.590509 2.755082 4.024162 5.497291 4.700385 37 H 6.825173 2.280171 4.520078 6.972117 5.865530 38 H 8.039190 3.549348 5.951018 7.735520 6.154693 39 H 8.240247 3.804277 6.052077 8.117613 6.691262 40 H 1.078830 5.293261 3.481644 2.442038 4.654447 41 H 1.079543 5.077243 3.178751 2.831458 4.865104 42 H 1.078019 4.551572 2.254559 3.604592 5.383291 21 22 23 24 25 21 H 0.000000 22 H 4.065022 0.000000 23 H 3.400883 1.748854 0.000000 24 H 2.862594 1.750594 1.760835 0.000000 25 H 4.233911 2.995352 4.201550 3.520663 0.000000 26 H 3.128647 3.593793 4.341400 3.202385 1.750358 27 H 3.796077 4.227950 4.909928 4.334334 1.749419 28 H 4.828890 3.144111 3.588107 4.293171 3.077193 29 H 4.359618 4.305235 4.256176 4.907300 3.730727 30 H 4.299993 3.515572 3.041880 4.234598 4.267999 31 H 4.023262 7.212698 7.119925 6.379132 5.525576 32 H 3.312701 5.750978 5.965206 5.063403 3.850263 33 H 2.796440 6.222670 6.044254 5.086653 5.058077 34 H 4.359224 8.046991 7.322013 7.177420 7.209426 35 H 3.276250 7.234486 6.312152 6.109361 6.945138 36 H 3.902078 7.328266 6.324030 6.552323 7.076324 37 H 4.443485 6.377311 5.955262 6.330338 5.388928 38 H 4.260275 5.773791 5.821439 5.818717 4.063959 39 H 4.837288 7.240062 7.026597 6.998690 5.649263 40 H 6.462935 7.902885 6.169636 7.311376 9.677385 41 H 6.599895 7.140498 5.479748 6.929810 9.119733 42 H 6.747885 8.032650 6.407906 7.731250 9.540288 26 27 28 29 30 26 H 0.000000 27 H 1.758385 0.000000 28 H 4.242276 3.457252 0.000000 29 H 4.362550 3.222844 1.747998 0.000000 30 H 4.908887 4.323024 1.747960 1.760756 0.000000 31 H 4.212878 4.017402 6.803910 5.726849 6.788519 32 H 2.503731 2.493848 5.580988 4.864655 5.867202 33 H 3.458860 3.972329 6.557128 5.779927 6.440530 34 H 6.134265 5.770169 7.310528 5.852324 6.598217 35 H 5.727678 5.818940 7.134980 5.938944 6.261772 36 H 6.227169 5.876260 6.565022 5.131039 5.507177 37 H 5.232797 4.056326 4.418591 2.698231 3.919853 38 H 3.970600 2.528717 3.922270 2.537351 4.113425 39 H 5.181521 3.996394 5.545307 3.975148 5.389808 40 H 9.299493 9.462889 8.135554 7.601076 6.442846 41 H 9.061796 9.103024 7.183606 6.886226 5.495920 42 H 9.362158 9.197578 7.583979 6.879983 5.836359 31 32 33 34 35 31 H 0.000000 32 H 1.749371 0.000000 33 H 1.750184 1.756687 0.000000 34 H 2.991569 4.221234 3.553700 0.000000 35 H 3.493478 4.291118 3.126217 1.751542 0.000000 36 H 4.210330 4.918450 4.302176 1.749813 1.757319 37 H 4.299415 4.322093 4.919456 3.626232 4.333272 38 H 3.629570 3.162385 4.310780 4.281303 4.911274 39 H 3.103876 3.545466 4.261322 3.076494 4.244032 40 H 9.459881 9.434488 8.681265 7.525329 6.414024 41 H 9.823849 9.543130 9.086405 8.167211 7.190386 42 H 9.380239 9.391113 8.888473 7.299727 6.554286 36 37 38 39 40 36 H 0.000000 37 H 3.198640 0.000000 38 H 4.335844 1.753534 0.000000 39 H 3.555415 1.746235 1.748755 0.000000 40 H 5.868542 7.520346 8.714753 8.812625 0.000000 41 H 6.454997 7.345714 8.460129 8.848845 1.773819 42 H 5.556892 6.719573 8.098673 8.165188 1.758821 41 42 41 H 0.000000 42 H 1.766786 0.000000 Interatomic angles: C1-C2-N3=121.5639 C2-N3-C4=119.514 N3-C4-C5=121.4087 C2-C1-C6=120.6247 C1-C6-C7=122.7879 C6-C7-Si8=107.9987 C7-Si8-C9=106.8096 C7-Si8-C10=110.153 C9-Si8-C10=109.3259 C7-Si8-C11=111.1496 C9-Si8-C11=108.8078 C10-Si8-C11=110.5001 C6-C7-Si12=115.6074 Si8-C7-Si12=116.1134 C7-Si12-C13=107.6175 C7-Si12-C14=108.3107 C13-Si12-C14=108.3559 C7-Si12-C15=112.9061 C13-Si12-C15=109.9218 C14-Si12-C15=109.606 C2-N3-C16=120.7684 C4-N3-C16=119.704 C2-C1-H17=118.724 C6-C1-H17=120.6504 C1-C2-H18=121.6957 N3-C2-H18=116.7395 N3-C4-H19=116.6219 C5-C4-H19=121.9689 C4-C5-H20=119.0255 C6-C7-H21=107.9349 Si8-C7-H21=102.4978 Si12-C7-H21=105.5487 Si8-C9-H22=109.9898 Si8-C9-H23=112.4857 H22-C9-H23=106.9914 Si8-C9-H24=111.9639 H22-C9-H24=107.0814 H23-C9-H24=108.0608 Si8-C10-H25=108.9043 Si8-C10-H26=112.2541 H25-C10-H26=107.1335 Si8-C10-H27=113.119 H25-C10-H27=107.1119 H26-C10-H27=108.0266 Si8-C11-H28=108.8486 Si8-C11-H29=113.3287 H28-C11-H29=106.983 Si8-C11-H30=112.2182 H28-C11-H30=106.8986 H29-C11-H30=108.2414 Si12-C13-H31=109.4177 Si12-C13-H32=113.4904 H31-C13-H32=107.2009 Si12-C13-H33=111.5217 H31-C13-H33=107.0382 H32-C13-H33=107.8852 Si12-C14-H34=109.725 Si12-C14-H35=111.2322 H34-C14-H35=107.1663 Si12-C14-H36=113.4973 H34-C14-H36=107.1376 H35-C14-H36=107.8073 Si12-C15-H37=113.733 Si12-C15-H38=113.011 H37-C15-H38=107.5356 Si12-C15-H39=108.4223 H37-C15-H39=106.7317 H38-C15-H39=107.0251 N3-C16-H40=109.0358 N3-C16-H41=109.1503 H40-C16-H41=110.5372 N3-C16-H42=108.8768 H40-C16-H42=109.2655 H41-C16-H42=109.9458 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.383196 -0.547832 0.832342 2 6 0 -2.733108 -0.591946 1.010421 3 7 0 -3.583677 -0.177509 0.053689 4 6 0 -3.094840 0.295115 -1.109975 5 6 0 -1.755565 0.363169 -1.341064 6 6 0 -0.834884 -0.056498 -0.364066 7 6 0 0.632807 0.010173 -0.611388 8 14 0 1.288728 1.709499 0.099506 9 6 0 0.476020 3.073825 -0.913593 10 6 0 3.153045 1.816364 -0.096758 11 6 0 0.802966 1.922969 1.904316 12 14 0 1.639108 -1.568974 -0.111431 13 6 0 3.175950 -1.629449 -1.191023 14 6 0 0.586429 -3.087238 -0.491068 15 6 0 2.131413 -1.579592 1.707694 16 6 0 -5.060661 -0.207708 0.278565 17 1 0 -0.750413 -0.888532 1.621222 18 1 0 -3.168599 -0.962228 1.913538 19 1 0 -3.811833 0.607871 -1.839148 20 1 0 -1.409832 0.738075 -2.280158 21 1 0 0.787688 0.127933 -1.685558 22 1 0 0.854828 4.045091 -0.601230 23 1 0 -0.603762 3.098372 -0.787581 24 1 0 0.689534 2.974057 -1.976055 25 1 0 3.478457 2.821076 0.167208 26 1 0 3.470224 1.635674 -1.120623 27 1 0 3.689973 1.126778 0.548105 28 1 0 1.241016 2.846376 2.279633 29 1 0 1.159015 1.120329 2.543334 30 1 0 -0.273107 2.008527 2.033046 31 1 0 3.698262 -2.569934 -1.024716 32 1 0 3.880469 -0.830520 -0.985511 33 1 0 2.922825 -1.587985 -2.248489 34 1 0 1.165040 -3.990560 -0.307713 35 1 0 0.284287 -3.105974 -1.536404 36 1 0 -0.312333 -3.154008 0.115838 37 1 0 1.284907 -1.570613 2.390257 38 1 0 2.778270 -0.749421 1.977471 39 1 0 2.686320 -2.494398 1.908594 40 1 0 -5.543395 -0.593693 -0.605662 41 1 0 -5.406731 0.792097 0.493129 42 1 0 -5.273324 -0.857296 1.112193 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5653998 0.3065059 0.2446015 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1429.7229817531 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.67995331 A.U. after 16 cycles Convg = 0.5777D-08 -V/T = 2.0050 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000050650 -0.003633736 0.000011004 2 6 0.000061183 0.000181178 0.000064240 3 7 -0.000064668 -0.000303824 -0.000080483 4 6 0.000044643 0.000122336 -0.000041755 5 6 -0.000055431 0.000286977 0.000099260 6 6 0.001254507 0.006401072 -0.000048103 7 6 -0.003313193 -0.005756234 0.000081693 8 14 0.000329154 -0.000035884 -0.000457601 9 6 0.000027075 -0.000008300 0.000168266 10 6 -0.000064704 0.000028970 -0.000156853 11 6 -0.000057724 0.000217382 0.000134965 12 14 0.002206506 0.001477677 0.000008427 13 6 0.000185444 -0.000003251 0.000008601 14 6 -0.000472930 -0.000193142 0.000077542 15 6 -0.000270976 0.000361602 0.000333919 16 6 -0.000242299 0.000178959 0.000030151 17 1 0.000001117 0.000054942 0.000045423 18 1 -0.000020772 -0.000024229 0.000027240 19 1 0.000003849 -0.000029346 -0.000002991 20 1 0.000131212 -0.000031458 -0.000076729 21 1 -0.000111696 0.000550872 -0.000028260 22 1 -0.000030589 0.000046145 -0.000103430 23 1 0.000004309 0.000028343 0.000014315 24 1 0.000018081 -0.000093946 -0.000057944 25 1 -0.000077845 -0.000016749 0.000026599 26 1 0.000042894 -0.000129866 0.000003700 27 1 0.000197413 0.000096233 -0.000010032 28 1 0.000035591 -0.000035125 0.000087656 29 1 0.000065656 -0.000046376 0.000034531 30 1 -0.000115341 0.000115340 0.000088719 31 1 0.000009335 0.000029565 0.000021136 32 1 -0.000006356 0.000068987 0.000085200 33 1 0.000081870 0.000045516 -0.000082871 34 1 0.000041416 0.000033844 -0.000026894 35 1 0.000020403 -0.000148077 -0.000049289 36 1 -0.000034616 0.000075354 0.000002604 37 1 -0.000167638 0.000210417 -0.000010395 38 1 0.000415593 0.000208372 -0.000098133 39 1 -0.000327692 -0.000191323 -0.000111341 40 1 0.000097330 -0.000084151 -0.000065157 41 1 0.000113236 0.000000851 0.000138095 42 1 -0.000003997 -0.000055917 -0.000085025 ------------------------------------------------------------------- Cartesian Forces: Max 0.006401072 RMS 0.000931905 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000007( 1) 3 N 2 -0.000024( 2) 1 0.000146( 42) 4 C 3 0.000119( 3) 2 0.000271( 43) 1 0.001295( 82) 0 5 C 4 -0.000020( 4) 3 0.000176( 44) 2 0.000563( 83) 0 6 C 1 -0.000086( 5) 2 -0.000124( 45) 3 0.000856( 84) 0 7 C 6 -0.000043( 6) 1 0.000482( 46) 2 0.000437( 85) 0 8 Si 7 -0.000104( 7) 6 -0.000460( 47) 1 0.000433( 86) 0 9 C 8 0.000035( 8) 7 0.000285( 48) 6 0.000007( 87) 0 10 C 8 0.000136( 9) 7 0.000124( 49) 6 0.000729( 88) 0 11 C 8 0.000071( 10) 7 -0.001510( 50) 6 -0.000323( 89) 0 12 Si 7 0.000165( 11) 6 0.000128( 51) 1 0.009008( 90) 0 13 C 12 0.000114( 12) 7 -0.000351( 52) 6 -0.000686( 91) 0 14 C 12 -0.000169( 13) 7 0.000546( 53) 6 -0.001198( 92) 0 15 C 12 0.000090( 14) 7 0.001141( 54) 6 0.000633( 93) 0 16 C 3 0.000018( 15) 2 -0.000084( 55) 1 -0.000313( 94) 0 17 H 1 -0.000023( 16) 2 -0.000079( 56) 3 0.000097( 95) 0 18 H 2 0.000032( 17) 1 0.000025( 57) 6 0.000042( 96) 0 19 H 4 0.000001( 18) 3 0.000010( 58) 2 0.000053( 97) 0 20 H 5 0.000152( 19) 4 0.000021( 59) 3 0.000057( 98) 0 21 H 7 0.000055( 20) 6 0.000018( 60) 1 -0.001099( 99) 0 22 H 9 -0.000010( 21) 8 -0.000170( 61) 7 0.000160( 100) 0 23 H 9 0.000013( 22) 8 -0.000021( 62) 7 -0.000052( 101) 0 24 H 9 -0.000009( 23) 8 0.000093( 63) 7 -0.000195( 102) 0 25 H 10 0.000001( 24) 8 -0.000055( 64) 7 0.000155( 103) 0 26 H 10 -0.000035( 25) 8 0.000029( 65) 7 0.000250( 104) 0 27 H 10 -0.000130( 26) 8 0.000123( 66) 7 0.000314( 105) 0 28 H 11 -0.000003( 27) 8 0.000047( 67) 7 0.000191( 106) 0 29 H 11 -0.000085( 28) 8 0.000036( 68) 7 -0.000015( 107) 0 30 H 11 0.000071( 29) 8 0.000100( 69) 7 0.000313( 108) 0 31 H 13 0.000008( 30) 12 -0.000023( 70) 7 0.000068( 109) 0 32 H 13 -0.000108( 31) 12 -0.000042( 71) 7 -0.000010( 110) 0 33 H 13 0.000084( 32) 12 0.000191( 72) 7 -0.000013( 111) 0 34 H 14 0.000014( 33) 12 0.000014( 73) 7 -0.000112( 112) 0 35 H 14 -0.000046( 34) 12 -0.000297( 74) 7 -0.000080( 113) 0 36 H 14 0.000006( 35) 12 0.000142( 75) 7 -0.000086( 114) 0 37 H 15 0.000021( 36) 12 0.000156( 76) 7 0.000484( 115) 0 38 H 15 -0.000118( 37) 12 -0.000892( 77) 7 -0.000286( 116) 0 39 H 15 0.000100( 38) 12 0.000770( 78) 7 0.000154( 117) 0 40 H 16 -0.000012( 39) 3 -0.000131( 79) 2 -0.000248( 118) 0 41 H 16 0.000067( 40) 3 0.000247( 80) 2 0.000217( 119) 0 42 H 16 -0.000038( 41) 3 -0.000154( 81) 2 0.000109( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.009007730 RMS 0.000894822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 9 out of a maximum of 130 on scan point 23 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 3 4 5 6 9 7 Trust test=-6.68D-02 RLast= 3.93D-01 DXMaxT set to 2.36D-01 Energy Rises -- skip Quadratic search. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57442 0.00001 0.00000 0.00000 0.00000 2.57442 r2 2.54276 -0.00002 0.00000 -0.00001 -0.00001 2.54275 r3 2.54689 0.00012 0.00000 0.00006 0.00006 2.54695 r4 2.57148 -0.00002 0.00000 -0.00001 -0.00001 2.57147 r5 2.65468 -0.00009 0.00000 -0.00004 -0.00004 2.65463 r6 2.81546 -0.00004 0.00000 -0.00002 -0.00002 2.81544 r7 3.69504 -0.00010 0.00000 -0.00005 -0.00005 3.69498 r8 3.55964 0.00004 0.00000 0.00002 0.00002 3.55966 r9 3.54827 0.00014 0.00000 0.00007 0.00007 3.54834 r10 3.55493 0.00007 0.00000 0.00004 0.00004 3.55497 r11 3.66251 0.00016 0.00000 0.00008 0.00008 3.66260 r12 3.55101 0.00011 0.00000 0.00006 0.00006 3.55106 r13 3.56422 -0.00017 0.00000 -0.00008 -0.00008 3.56413 r14 3.56137 0.00009 0.00000 0.00005 0.00005 3.56141 r15 2.82384 0.00002 0.00000 0.00001 0.00001 2.82385 r16 2.01663 -0.00002 0.00000 -0.00001 -0.00001 2.01662 r17 2.01978 0.00003 0.00000 0.00002 0.00002 2.01980 r18 2.02085 0.00000 0.00000 0.00000 0.00000 2.02085 r19 2.01943 0.00015 0.00000 0.00008 0.00008 2.01951 r20 2.06292 0.00006 0.00000 0.00003 0.00003 2.06295 r21 2.05661 -0.00001 0.00000 0.00000 0.00000 2.05661 r22 2.05486 0.00001 0.00000 0.00001 0.00001 2.05487 r23 2.05656 -0.00001 0.00000 0.00000 0.00000 2.05656 r24 2.05713 0.00000 0.00000 0.00000 0.00000 2.05713 r25 2.05412 -0.00003 0.00000 -0.00002 -0.00002 2.05410 r26 2.05248 -0.00013 0.00000 -0.00007 -0.00007 2.05241 r27 2.05749 0.00000 0.00000 0.00000 0.00000 2.05749 r28 2.05220 -0.00009 0.00000 -0.00004 -0.00004 2.05216 r29 2.05435 0.00007 0.00000 0.00004 0.00004 2.05439 r30 2.05709 0.00001 0.00000 0.00000 0.00000 2.05710 r31 2.05004 -0.00011 0.00000 -0.00005 -0.00005 2.04999 r32 2.05627 0.00008 0.00000 0.00004 0.00004 2.05631 r33 2.05659 0.00001 0.00000 0.00001 0.00001 2.05660 r34 2.05656 -0.00005 0.00000 -0.00002 -0.00002 2.05654 r35 2.05326 0.00001 0.00000 0.00000 0.00000 2.05326 r36 2.05498 0.00002 0.00000 0.00001 0.00001 2.05499 r37 2.05310 -0.00012 0.00000 -0.00006 -0.00006 2.05305 r38 2.05724 0.00010 0.00000 0.00005 0.00005 2.05729 r39 2.03869 -0.00001 0.00000 -0.00001 -0.00001 2.03869 r40 2.04004 0.00007 0.00000 0.00003 0.00003 2.04007 r41 2.03716 -0.00004 0.00000 -0.00002 -0.00002 2.03714 a1 2.12169 0.00015 0.00000 0.00007 0.00007 2.12176 a2 2.08591 0.00027 0.00000 0.00014 0.00014 2.08605 a3 2.11898 0.00018 0.00000 0.00009 0.00009 2.11907 a4 2.10530 -0.00012 0.00000 -0.00006 -0.00006 2.10524 a5 2.14305 0.00048 0.00000 0.00024 0.00024 2.14329 a6 1.88493 -0.00046 0.00000 -0.00023 -0.00023 1.88470 a7 1.86418 0.00028 0.00000 0.00014 0.00014 1.86432 a8 1.92253 0.00012 0.00000 0.00006 0.00006 1.92260 a9 1.93993 -0.00151 0.00000 -0.00076 -0.00076 1.93917 a10 2.01773 0.00013 0.00000 0.00006 0.00006 2.01779 a11 1.87828 -0.00035 0.00000 -0.00018 -0.00018 1.87810 a12 1.89038 0.00055 0.00000 0.00027 0.00027 1.89065 a13 1.97058 0.00114 0.00000 0.00057 0.00057 1.97115 a14 2.10781 -0.00008 0.00000 -0.00004 -0.00004 2.10777 a15 2.07212 -0.00008 0.00000 -0.00004 -0.00004 2.07209 a16 2.12399 0.00002 0.00000 0.00001 0.00001 2.12400 a17 2.03544 0.00001 0.00000 0.00000 0.00000 2.03544 a18 2.07739 0.00002 0.00000 0.00001 0.00001 2.07740 a19 1.88382 0.00002 0.00000 0.00001 0.00001 1.88383 a20 1.91968 -0.00017 0.00000 -0.00008 -0.00008 1.91960 a21 1.96325 -0.00002 0.00000 -0.00001 -0.00001 1.96324 a22 1.95414 0.00009 0.00000 0.00005 0.00005 1.95418 a23 1.90074 -0.00005 0.00000 -0.00003 -0.00003 1.90071 a24 1.95920 0.00003 0.00000 0.00001 0.00001 1.95922 a25 1.97430 0.00012 0.00000 0.00006 0.00006 1.97436 a26 1.89977 0.00005 0.00000 0.00002 0.00002 1.89979 a27 1.97796 0.00004 0.00000 0.00002 0.00002 1.97798 a28 1.95858 0.00010 0.00000 0.00005 0.00005 1.95863 a29 1.90970 -0.00002 0.00000 -0.00001 -0.00001 1.90969 a30 1.98078 -0.00004 0.00000 -0.00002 -0.00002 1.98076 a31 1.94642 0.00019 0.00000 0.00010 0.00010 1.94652 a32 1.91506 0.00001 0.00000 0.00001 0.00001 1.91507 a33 1.94137 -0.00030 0.00000 -0.00015 -0.00015 1.94122 a34 1.98090 0.00014 0.00000 0.00007 0.00007 1.98097 a35 1.98502 0.00016 0.00000 0.00008 0.00008 1.98509 a36 1.97241 -0.00089 0.00000 -0.00045 -0.00045 1.97197 a37 1.89233 0.00077 0.00000 0.00039 0.00039 1.89271 a38 1.90303 -0.00013 0.00000 -0.00007 -0.00007 1.90297 a39 1.90503 0.00025 0.00000 0.00012 0.00012 1.90516 a40 1.90026 -0.00015 0.00000 -0.00008 -0.00008 1.90018 d1 -0.00150 0.00129 0.00000 0.00065 0.00065 -0.00085 d2 0.00013 0.00056 0.00000 0.00028 0.00028 0.00041 d3 0.00640 0.00086 0.00000 0.00043 0.00043 0.00683 d4 3.14447 0.00044 0.00000 0.00022 0.00022 3.14469 d6 5.15835 0.00001 0.00000 0.00000 0.00000 5.15835 d7 3.08789 0.00073 0.00000 0.00036 0.00036 3.08825 d8 0.94432 -0.00032 0.00000 -0.00016 -0.00016 0.94416 d10 2.67809 -0.00069 0.00000 -0.00034 -0.00034 2.67774 d11 0.63702 -0.00120 0.00000 -0.00060 -0.00060 0.63642 d12 4.79842 0.00063 0.00000 0.00032 0.00032 4.79873 d13 3.16353 -0.00031 0.00000 -0.00016 -0.00016 3.16338 d14 3.14206 0.00010 0.00000 0.00005 0.00005 3.14211 d15 3.14170 0.00004 0.00000 0.00002 0.00002 3.14173 d16 3.13722 0.00005 0.00000 0.00003 0.00003 3.13725 d17 3.13416 0.00006 0.00000 0.00003 0.00003 3.13419 d18 9.12591 -0.00110 0.00000 -0.00055 -0.00055 9.12536 d19 3.20385 0.00016 0.00000 0.00008 0.00008 3.20393 d20 1.12427 -0.00005 0.00000 -0.00003 -0.00003 1.12424 d21 5.27956 -0.00019 0.00000 -0.00010 -0.00010 5.27946 d22 2.99744 0.00015 0.00000 0.00008 0.00008 2.99752 d23 0.92988 0.00025 0.00000 0.00013 0.00013 0.93000 d24 5.07390 0.00031 0.00000 0.00016 0.00016 5.07405 d25 3.07723 0.00019 0.00000 0.00010 0.00010 3.07732 d26 1.00197 -0.00001 0.00000 -0.00001 -0.00001 1.00196 d27 5.13870 0.00031 0.00000 0.00016 0.00016 5.13886 d28 3.26669 0.00007 0.00000 0.00003 0.00003 3.26672 d29 1.17795 -0.00001 0.00000 -0.00001 -0.00001 1.17794 d30 5.33014 -0.00001 0.00000 -0.00001 -0.00001 5.33014 d31 3.04822 -0.00011 0.00000 -0.00006 -0.00006 3.04817 d32 0.98169 -0.00008 0.00000 -0.00004 -0.00004 0.98165 d33 5.13941 -0.00009 0.00000 -0.00004 -0.00004 5.13937 d34 1.06895 0.00048 0.00000 0.00024 0.00024 1.06919 d35 -1.07741 -0.00029 0.00000 -0.00014 -0.00014 -1.07756 d36 3.13803 0.00015 0.00000 0.00008 0.00008 3.13810 d37 -2.38126 -0.00025 0.00000 -0.00012 -0.00012 -2.38139 d38 1.79284 0.00022 0.00000 0.00011 0.00011 1.79295 d39 -0.30199 0.00011 0.00000 0.00005 0.00005 -0.30194 d5 11.04822 0.00043 0.00000 0.00022 0.00022 11.04843 d9 7.06858 0.00901 0.00000 0.00000 0.00000 7.06858 Item Value Threshold Converged? Maximum Force 0.001510 0.002500 YES RMS Force 0.000354 0.001667 YES Maximum Displacement 0.000755 0.010000 YES RMS Displacement 0.000176 0.006667 YES Predicted change in Energy=-5.766566D-05 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! r1 1.3623 -DE/DX = 0.0 ! ! r2 1.3456 -DE/DX = 0.0 ! ! r3 1.3478 -DE/DX = 0.0001 ! ! r4 1.3608 -DE/DX = 0.0 ! ! r5 1.4048 -DE/DX = -0.0001 ! ! r6 1.4899 -DE/DX = 0.0 ! ! r7 1.9553 -DE/DX = -0.0001 ! ! r8 1.8837 -DE/DX = 0.0 ! ! r9 1.8777 -DE/DX = 0.0001 ! ! r10 1.8812 -DE/DX = 0.0001 ! ! r11 1.9381 -DE/DX = 0.0002 ! ! r12 1.8791 -DE/DX = 0.0001 ! ! r13 1.8861 -DE/DX = -0.0002 ! ! r14 1.8846 -DE/DX = 0.0001 ! ! r15 1.4943 -DE/DX = 0.0 ! ! r16 1.0672 -DE/DX = 0.0 ! ! r17 1.0688 -DE/DX = 0.0 ! ! r18 1.0694 -DE/DX = 0.0 ! ! r19 1.0686 -DE/DX = 0.0002 ! ! r20 1.0916 -DE/DX = 0.0001 ! ! r21 1.0883 -DE/DX = 0.0 ! ! r22 1.0874 -DE/DX = 0.0 ! ! r23 1.0883 -DE/DX = 0.0 ! ! r24 1.0886 -DE/DX = 0.0 ! ! r25 1.087 -DE/DX = 0.0 ! ! r26 1.0861 -DE/DX = -0.0001 ! ! r27 1.0888 -DE/DX = 0.0 ! ! r28 1.086 -DE/DX = -0.0001 ! ! r29 1.0871 -DE/DX = 0.0001 ! ! r30 1.0886 -DE/DX = 0.0 ! ! r31 1.0848 -DE/DX = -0.0001 ! ! r32 1.0881 -DE/DX = 0.0001 ! ! r33 1.0883 -DE/DX = 0.0 ! ! r34 1.0883 -DE/DX = 0.0 ! ! r35 1.0865 -DE/DX = 0.0 ! ! r36 1.0874 -DE/DX = 0.0 ! ! r37 1.0865 -DE/DX = -0.0001 ! ! r38 1.0886 -DE/DX = 0.0001 ! ! r39 1.0788 -DE/DX = 0.0 ! ! r40 1.0795 -DE/DX = 0.0001 ! ! r41 1.078 -DE/DX = 0.0 ! ! a1 121.5639 -DE/DX = 0.0001 ! ! a2 119.514 -DE/DX = 0.0003 ! ! a3 121.4087 -DE/DX = 0.0002 ! ! a4 120.6247 -DE/DX = -0.0001 ! ! a5 122.7879 -DE/DX = 0.0005 ! ! a6 107.9987 -DE/DX = -0.0005 ! ! a7 106.8096 -DE/DX = 0.0003 ! ! a8 110.153 -DE/DX = 0.0001 ! ! a9 111.1496 -DE/DX = -0.0015 ! ! a10 115.6074 -DE/DX = 0.0001 ! ! a11 107.6175 -DE/DX = -0.0004 ! ! a12 108.3107 -DE/DX = 0.0005 ! ! a13 112.9061 -DE/DX = 0.0011 ! ! a14 120.7684 -DE/DX = -0.0001 ! ! a15 118.724 -DE/DX = -0.0001 ! ! a16 121.6957 -DE/DX = 0.0 ! ! a17 116.6219 -DE/DX = 0.0 ! ! a18 119.0255 -DE/DX = 0.0 ! ! a19 107.9349 -DE/DX = 0.0 ! ! a20 109.9898 -DE/DX = -0.0002 ! ! a21 112.4857 -DE/DX = 0.0 ! ! a22 111.9639 -DE/DX = 0.0001 ! ! a23 108.9043 -DE/DX = -0.0001 ! ! a24 112.2541 -DE/DX = 0.0 ! ! a25 113.119 -DE/DX = 0.0001 ! ! a26 108.8486 -DE/DX = 0.0 ! ! a27 113.3287 -DE/DX = 0.0 ! ! a28 112.2182 -DE/DX = 0.0001 ! ! a29 109.4177 -DE/DX = 0.0 ! ! a30 113.4904 -DE/DX = 0.0 ! ! a31 111.5217 -DE/DX = 0.0002 ! ! a32 109.725 -DE/DX = 0.0 ! ! a33 111.2322 -DE/DX = -0.0003 ! ! a34 113.4973 -DE/DX = 0.0001 ! ! a35 113.733 -DE/DX = 0.0002 ! ! a36 113.011 -DE/DX = -0.0009 ! ! a37 108.4223 -DE/DX = 0.0008 ! ! a38 109.0358 -DE/DX = -0.0001 ! ! a39 109.1503 -DE/DX = 0.0002 ! ! a40 108.8768 -DE/DX = -0.0002 ! ! d1 -0.0861 -DE/DX = 0.0013 ! ! d2 0.0072 -DE/DX = 0.0006 ! ! d3 0.3666 -DE/DX = 0.0009 ! ! d4 180.1648 -DE/DX = 0.0004 ! ! d6 295.5517 -DE/DX = 0.0 ! ! d7 176.9231 -DE/DX = 0.0007 ! ! d8 54.1053 -DE/DX = -0.0003 ! ! d10 153.4431 -DE/DX = -0.0007 ! ! d11 36.4987 -DE/DX = -0.0012 ! ! d12 274.9291 -DE/DX = 0.0006 ! ! d13 181.2572 -DE/DX = -0.0003 ! ! d14 180.0269 -DE/DX = 0.0001 ! ! d15 180.0064 -DE/DX = 0.0 ! ! d16 179.7495 -DE/DX = 0.0001 ! ! d17 179.5741 -DE/DX = 0.0001 ! ! d18 522.8762 -DE/DX = -0.0011 ! ! d19 183.5672 -DE/DX = 0.0002 ! ! d20 64.4157 -DE/DX = -0.0001 ! ! d21 302.4963 -DE/DX = -0.0002 ! ! d22 171.7409 -DE/DX = 0.0002 ! ! d23 53.278 -DE/DX = 0.0003 ! ! d24 290.7128 -DE/DX = 0.0003 ! ! d25 176.3123 -DE/DX = 0.0002 ! ! d26 57.4085 -DE/DX = 0.0 ! ! d27 294.4259 -DE/DX = 0.0003 ! ! d28 187.1674 -DE/DX = 0.0001 ! ! d29 67.4914 -DE/DX = 0.0 ! ! d30 305.3948 -DE/DX = 0.0 ! ! d31 174.6503 -DE/DX = -0.0001 ! ! d32 56.2468 -DE/DX = -0.0001 ! ! d33 294.4665 -DE/DX = -0.0001 ! ! d34 61.2462 -DE/DX = 0.0005 ! ! d35 -61.7313 -DE/DX = -0.0003 ! ! d36 179.7957 -DE/DX = 0.0002 ! ! d37 -136.4364 -DE/DX = -0.0002 ! ! d38 102.7221 -DE/DX = 0.0002 ! ! d39 -17.303 -DE/DX = 0.0001 ! ! d5 633.0162 -DE/DX = 0.0004 ! ! d9 405.0 -DE/DX = 0.009 ! ------------------------------------------------------------------------ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.362322( 1) 3 3 N 2 1.345571( 2) 1 121.564( 42) 4 4 C 3 1.347757( 3) 2 119.514( 43) 1 -0.086( 82) 0 5 5 C 4 1.360768( 4) 3 121.409( 44) 2 0.007( 83) 0 6 6 C 1 1.404794( 5) 2 120.625( 45) 3 0.367( 84) 0 7 7 C 6 1.489876( 6) 1 122.788( 46) 2 180.165( 85) 0 8 8 Si 7 1.955329( 7) 6 107.999( 47) 1 633.016( 86) 0 9 9 C 8 1.883679( 8) 7 106.810( 48) 6 295.552( 87) 0 10 10 C 8 1.877663( 9) 7 110.153( 49) 6 176.923( 88) 0 11 11 C 8 1.881190( 10) 7 111.150( 50) 6 54.105( 89) 0 12 12 Si 7 1.938119( 11) 6 115.607( 51) 1 420.000( 90) 0 13 13 C 12 1.879111( 12) 7 107.618( 52) 6 153.443( 91) 0 14 14 C 12 1.886103( 13) 7 108.311( 53) 6 36.499( 92) 0 15 15 C 12 1.884593( 14) 7 112.906( 54) 6 274.929( 93) 0 16 16 C 3 1.494311( 15) 2 120.768( 55) 1 181.257( 94) 0 17 17 H 1 1.067156( 16) 2 118.724( 56) 3 180.027( 95) 0 18 18 H 2 1.068822( 17) 1 121.696( 57) 6 180.006( 96) 0 19 19 H 4 1.069387( 18) 3 116.622( 58) 2 179.750( 97) 0 20 20 H 5 1.068636( 19) 4 119.026( 59) 3 179.574( 98) 0 21 21 H 7 1.091649( 20) 6 107.935( 60) 1 522.876( 99) 0 22 22 H 9 1.088312( 21) 8 109.990( 61) 7 183.567(100) 0 23 23 H 9 1.087387( 22) 8 112.486( 62) 7 64.416(101) 0 24 24 H 9 1.088287( 23) 8 111.964( 63) 7 302.496(102) 0 25 25 H 10 1.088585( 24) 8 108.904( 64) 7 171.741(103) 0 26 26 H 10 1.086991( 25) 8 112.254( 65) 7 53.278(104) 0 27 27 H 10 1.086125( 26) 8 113.119( 66) 7 290.713(105) 0 28 28 H 11 1.088775( 27) 8 108.849( 67) 7 176.312(106) 0 29 29 H 11 1.085977( 28) 8 113.329( 68) 7 57.409(107) 0 30 30 H 11 1.087117( 29) 8 112.218( 69) 7 294.426(108) 0 31 31 H 13 1.088568( 30) 12 109.418( 70) 7 187.167(109) 0 32 32 H 13 1.084836( 31) 12 113.490( 71) 7 67.491(110) 0 33 33 H 13 1.088130( 32) 12 111.522( 72) 7 305.395(111) 0 34 34 H 14 1.088301( 33) 12 109.725( 73) 7 174.650(112) 0 35 35 H 14 1.088287( 34) 12 111.232( 74) 7 56.247(113) 0 36 36 H 14 1.086539( 35) 12 113.497( 75) 7 294.467(114) 0 37 37 H 15 1.087449( 36) 12 113.733( 76) 7 61.246(115) 0 38 38 H 15 1.086456( 37) 12 113.011( 77) 7 -61.731(116) 0 39 39 H 15 1.088647( 38) 12 108.422( 78) 7 179.796(117) 0 40 40 H 16 1.078830( 39) 3 109.036( 79) 2 -136.436(118) 0 41 41 H 16 1.079543( 40) 3 109.150( 80) 2 102.722(119) 0 42 42 H 16 1.078019( 41) 3 108.877( 81) 2 -17.303(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.362322 3 7 0 1.146503 0.000000 2.066660 4 6 0 2.326165 -0.001762 1.414860 5 6 0 2.385204 -0.003403 0.055375 6 6 0 1.208832 -0.007736 -0.715619 7 6 0 1.265095 -0.004492 -2.204429 8 14 0 1.175527 -1.859401 -2.816475 9 6 0 2.730814 -2.716183 -2.187779 10 6 0 1.147605 -1.920831 -4.692925 11 6 0 -0.329397 -2.736605 -2.106130 12 14 0 0.435407 1.517826 -3.070725 13 6 0 1.283794 1.760162 -4.729812 14 6 0 0.752001 3.046832 -2.012759 15 6 0 -1.418989 1.296933 -3.323937 16 6 0 1.125920 -0.028171 3.560564 17 1 0 -0.935837 0.000439 -0.512866 18 1 0 -0.909390 0.005718 1.923889 19 1 0 3.207938 0.002498 2.019879 20 1 0 3.341219 0.002175 -0.422105 21 1 0 2.272018 0.294140 -2.502126 22 1 0 2.765048 -3.740542 -2.553757 23 1 0 2.768665 -2.765179 -1.102156 24 1 0 3.636261 -2.222249 -2.535000 25 1 0 1.245977 -2.956512 -5.013401 26 1 0 1.973081 -1.368985 -5.135201 27 1 0 0.223220 -1.541088 -5.118337 28 1 0 -0.378892 -3.742009 -2.521031 29 1 0 -1.267469 -2.246524 -2.349414 30 1 0 -0.271259 -2.843081 -1.025802 31 1 0 0.929076 2.682502 -5.186368 32 1 0 1.091509 0.958523 -5.434987 33 1 0 2.361933 1.854420 -4.616853 34 1 0 0.377848 3.931460 -2.524464 35 1 0 1.816951 3.197896 -1.847141 36 1 0 0.266656 3.009571 -1.041359 37 1 0 -1.975823 1.175787 -2.397759 38 1 0 -1.662699 0.454319 -3.965024 39 1 0 -1.808713 2.190006 -3.809415 40 1 0 1.851864 0.676149 3.935814 41 1 0 1.357014 -1.026852 3.899153 42 1 0 0.143910 0.257635 3.901294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362322 0.000000 3 N 2.363378 1.345571 0.000000 4 C 2.722660 2.326759 1.347757 0.000000 5 C 2.385849 2.719802 2.362130 1.360768 0.000000 6 C 1.404794 2.403991 2.782988 2.405704 1.406521 7 C 2.541652 3.784468 4.272738 3.771622 2.522173 8 Si 3.573761 4.722455 5.225249 4.762246 3.627060 9 C 4.429602 5.238149 5.290363 4.528889 3.536999 10 C 5.199052 6.455432 7.027203 6.509752 5.268257 11 C 3.468903 4.430312 5.203793 5.189291 4.417188 12 Si 3.452930 4.705877 5.403904 5.099469 3.986019 13 C 5.207439 6.469961 7.022041 6.476721 5.217401 14 C 3.728256 4.608672 5.106905 4.849793 4.030938 15 C 3.839807 5.065233 6.109200 6.178105 5.251905 16 C 3.734448 2.469971 1.494311 2.458725 3.724616 17 H 1.067156 2.095738 3.315131 3.789035 3.369306 18 H 2.127997 1.068822 2.060853 3.275360 3.787582 19 H 3.790881 3.274638 2.061967 1.069387 2.129836 20 H 3.367777 3.787866 3.318243 2.098760 1.068636 21 H 3.392524 4.492498 4.714563 3.928520 2.577237 22 H 5.306489 6.080528 6.161136 5.470011 4.573626 23 H 4.065276 4.624432 4.507662 3.763994 3.018994 24 H 4.958529 5.774937 5.684414 4.716811 3.632969 25 H 5.952110 7.137455 7.673208 7.156808 5.975883 26 H 5.668991 6.927118 7.377273 6.700542 5.383004 27 H 5.349967 6.665112 7.406186 7.033816 5.814288 28 H 4.527890 5.406165 6.113622 6.066137 5.315568 29 H 3.488997 4.519993 5.511429 5.667709 4.914939 30 H 3.034627 3.722879 4.433563 4.558129 4.036026 31 H 5.912479 7.137530 7.736246 7.261773 6.067146 32 H 5.625766 6.950797 7.562837 7.026161 5.722152 33 H 5.507534 6.690899 7.041696 6.310962 5.028096 34 H 4.687437 5.541322 6.093080 5.897834 5.115486 35 H 4.115797 4.881445 5.098420 4.597583 3.767067 36 H 3.195786 3.860868 4.414910 4.398035 3.843056 37 H 3.321988 4.407331 5.573369 5.867691 5.140712 38 H 4.323469 5.599249 6.669275 6.712838 5.723516 39 H 4.751759 5.900375 6.932365 7.013852 6.110367 40 H 4.401955 3.241826 2.109134 2.653250 3.975431 41 H 4.254328 3.054738 2.111106 2.856882 4.108437 42 H 3.912439 2.556064 2.106526 3.318415 4.458995 6 7 8 9 10 6 C 0.000000 7 C 1.489876 0.000000 8 Si 2.800602 1.955329 0.000000 9 C 3.437931 3.082511 1.883679 0.000000 10 C 4.413915 3.143051 1.877663 3.068370 0.000000 11 C 3.427301 3.164887 1.881190 3.061368 3.088452 12 Si 2.910679 1.938119 3.466711 4.896460 3.868219 13 C 4.386893 3.080895 4.095585 5.347285 3.683695 14 C 3.349873 3.100094 4.989636 6.095792 5.658398 15 C 3.925675 3.186112 4.117218 5.883606 4.337688 16 C 4.277035 5.766721 6.634944 6.545574 8.467745 17 H 2.154248 2.775881 3.636411 4.861039 5.050239 18 H 3.384383 4.665994 5.504235 6.129082 7.192013 19 H 3.388137 4.649673 5.566658 5.032222 7.280515 20 H 2.152515 2.736241 3.726753 3.298434 5.172020 21 H 2.100738 1.091649 2.436975 3.061266 3.312099 22 H 4.442342 4.041035 2.476750 1.088312 3.240913 23 H 3.191549 3.331234 2.509463 1.087387 4.029191 24 H 3.755879 3.263456 2.503217 1.088287 3.307703 25 H 5.212254 4.074937 2.456644 3.201037 1.088585 26 H 4.687193 3.309457 2.500618 3.328122 1.086991 27 H 4.765137 3.455067 2.511331 4.032003 1.086125 28 H 4.441304 4.095359 2.459211 3.291450 3.219319 29 H 3.716656 3.385500 2.517189 4.029016 3.380933 30 H 3.213420 3.436151 2.503463 3.221604 4.038752 31 H 5.225250 4.028003 5.128939 6.433008 4.634858 32 H 4.818699 3.375505 3.847644 5.170604 2.973967 33 H 4.474023 3.237034 4.294343 5.189112 3.966471 34 H 4.413583 4.047388 5.852832 7.059813 6.288407 35 H 3.453437 3.269173 5.189152 5.993956 5.894733 36 H 3.177726 3.381448 5.261556 6.338029 6.198296 37 H 3.791089 3.454561 4.395305 6.110970 4.961112 38 H 4.360942 3.447054 3.837707 5.702073 3.750865 39 H 4.848424 4.103669 5.127311 6.878059 5.139979 40 H 4.745210 6.205655 7.244298 7.055414 9.038552 41 H 4.728285 6.189296 6.769470 6.464666 8.640999 42 H 4.745563 6.213342 7.118602 7.253446 8.922652 11 12 13 14 15 11 C 0.000000 12 Si 4.428945 0.000000 13 C 5.450413 1.879111 0.000000 14 C 5.884410 1.886103 3.052983 0.000000 15 C 4.351976 1.884593 3.081575 3.081319 0.000000 16 C 6.447090 6.844042 8.482535 6.376314 7.458472 17 H 3.224541 3.274969 5.079963 3.791964 3.133122 18 H 4.908948 5.388981 7.222179 5.244597 5.428315 19 H 6.085998 5.991443 7.235332 5.617985 7.186124 20 H 4.879577 4.213802 5.087224 4.301647 5.723338 21 H 4.013675 2.279003 2.844010 3.182334 3.912097 22 H 3.283878 5.774506 6.098121 7.100246 6.593596 23 H 3.256803 5.259609 5.986939 6.218971 6.242876 24 H 4.021807 4.951830 5.119657 6.029503 6.209880 25 H 3.313970 4.944766 4.725342 6.729636 5.296048 26 H 4.043150 3.867839 3.229708 5.544378 4.679095 27 H 3.287558 3.687098 3.489129 5.565361 3.737792 28 H 1.088775 5.350805 6.157688 6.901132 5.207437 29 H 1.085977 4.194092 5.313076 5.675493 3.678144 30 H 1.087117 4.868120 6.109642 6.059061 4.872209 31 H 6.359115 2.464980 1.088568 3.199358 3.301796 32 H 5.172450 2.516550 1.084836 4.023425 3.297523 33 H 5.884258 2.493052 1.088130 3.285579 4.034574 34 H 6.718503 2.475347 3.224723 1.088301 3.287630 35 H 6.316026 2.495688 3.265139 1.088287 4.033099 36 H 5.874312 2.524303 4.024958 1.086539 3.314315 37 H 4.254712 2.526639 4.050318 3.330174 1.087449 38 H 3.926216 2.516519 3.312394 4.045151 1.086456 39 H 5.418583 2.456331 3.255073 3.243360 1.088647 40 H 7.273917 7.197663 8.751621 6.497334 7.986728 41 H 6.467662 7.476894 9.068178 7.204974 8.079554 42 H 6.728940 7.090987 8.834756 6.566994 7.465035 16 17 18 19 20 16 C 0.000000 17 H 4.565576 0.000000 18 H 2.611961 2.436904 0.000000 19 H 2.590261 4.856508 4.118448 0.000000 20 H 4.557425 4.278019 4.855037 2.445618 0.000000 21 H 6.178481 3.785994 5.458402 4.627042 2.356887 22 H 7.338485 5.644177 6.898208 5.926605 4.345554 23 H 5.650733 4.660391 5.510255 4.195248 2.906636 24 H 6.947783 5.471147 6.745996 5.087227 3.082115 25 H 9.061041 5.810223 7.845152 7.878582 5.850116 26 H 8.839219 5.630551 7.747851 7.389249 5.095601 27 H 8.855908 4.993004 7.298517 7.889570 5.844499 28 H 7.283052 4.283554 5.838167 6.892499 5.680108 29 H 6.751092 2.920913 4.843752 6.646660 5.478246 30 H 5.559729 2.964857 4.150126 5.429393 4.637880 31 H 9.159438 5.702016 7.816706 8.019078 5.975013 32 H 9.049568 5.408821 7.685343 7.808219 5.577166 33 H 8.481864 5.581688 7.543245 6.942012 4.688893 34 H 7.298345 4.607084 6.070937 6.640572 5.351707 35 H 6.334691 4.425140 5.643014 5.205695 3.816642 36 H 5.580672 3.283316 4.381656 5.202384 4.345209 37 H 6.824364 2.452721 4.602498 6.911115 5.792367 38 H 8.040128 3.556927 5.953823 7.729573 6.147837 39 H 8.237048 4.052573 6.200860 7.995789 6.540816 40 H 1.078830 5.293261 3.481644 2.442038 4.654447 41 H 1.079543 5.077243 3.178751 2.831458 4.865104 42 H 1.078019 4.551572 2.254559 3.604592 5.383291 21 22 23 24 25 21 H 0.000000 22 H 4.065022 0.000000 23 H 3.400883 1.748854 0.000000 24 H 2.862594 1.750594 1.760835 0.000000 25 H 4.233911 2.995352 4.201550 3.520663 0.000000 26 H 3.128647 3.593793 4.341400 3.202385 1.750358 27 H 3.796077 4.227950 4.909928 4.334334 1.749419 28 H 4.828890 3.144111 3.588107 4.293171 3.077193 29 H 4.359618 4.305235 4.256176 4.907300 3.730727 30 H 4.299993 3.515572 3.041880 4.234598 4.267999 31 H 3.835743 7.180316 7.052808 6.197997 5.650559 32 H 3.230586 5.760507 5.954178 5.000299 3.940697 33 H 2.629568 5.976828 5.818867 4.751552 4.954560 34 H 4.101034 8.034874 7.251478 6.963153 7.375135 35 H 3.011294 7.038475 6.084327 5.758560 6.944635 36 H 3.678163 7.354818 6.293765 6.399776 7.233971 37 H 4.339626 6.831581 6.302378 6.562086 5.856405 38 H 4.200920 6.260470 6.180466 6.106386 4.603613 39 H 4.685689 7.593904 7.268803 7.123192 6.104700 40 H 6.462935 7.902885 6.169636 7.311376 9.677385 41 H 6.599895 7.140498 5.479748 6.929810 9.119733 42 H 6.747885 8.032650 6.407906 7.731250 9.540288 26 27 28 29 30 26 H 0.000000 27 H 1.758385 0.000000 28 H 4.242276 3.457252 0.000000 29 H 4.362550 3.222844 1.747998 0.000000 30 H 4.908887 4.323024 1.747960 1.760756 0.000000 31 H 4.184150 4.282707 7.077369 6.096591 7.020198 32 H 2.506858 2.665005 5.722607 5.035660 5.979151 33 H 3.287892 4.044138 6.574542 5.927190 6.472701 34 H 6.120085 6.058125 7.710694 6.395717 6.968625 35 H 5.629576 5.974837 7.310140 6.277551 6.444271 36 H 6.232430 6.110003 6.941901 5.629483 5.877340 37 H 5.437214 4.429305 5.172051 3.495185 4.575927 38 H 4.232333 2.977997 4.619789 3.171901 4.631196 39 H 5.359673 4.445570 6.236435 4.701845 5.953505 40 H 9.299493 9.462889 8.135554 7.601076 6.442846 41 H 9.061796 9.103024 7.183606 6.886226 5.495920 42 H 9.362158 9.197578 7.583979 6.879983 5.836359 31 32 33 34 35 31 H 0.000000 32 H 1.749371 0.000000 33 H 1.750184 1.756687 0.000000 34 H 2.991569 4.221234 3.553700 0.000000 35 H 3.493478 4.291118 3.126217 1.751542 0.000000 36 H 4.210330 4.918450 4.302176 1.749813 1.757319 37 H 4.299415 4.322093 4.919456 3.626232 4.333272 38 H 3.629570 3.162385 4.310780 4.281303 4.911274 39 H 3.103876 3.545466 4.261322 3.076494 4.244032 40 H 9.385691 9.405838 8.648503 7.382747 6.308962 41 H 9.822888 9.546643 9.046211 8.173523 7.147023 42 H 9.438330 9.410385 8.945846 7.405544 6.669986 36 37 38 39 40 36 H 0.000000 37 H 3.198640 0.000000 38 H 4.335844 1.753534 0.000000 39 H 3.555415 1.746235 1.748755 0.000000 40 H 5.721013 7.417208 8.650121 8.699434 0.000000 41 H 6.472268 7.457247 8.553234 8.932638 1.773819 42 H 5.658448 6.709273 8.073505 8.185464 1.758821 41 42 41 H 0.000000 42 H 1.766786 0.000000 Interatomic angles: C1-C2-N3=121.5639 C2-N3-C4=119.514 N3-C4-C5=121.4087 C2-C1-C6=120.6247 C1-C6-C7=122.7879 C6-C7-Si8=107.9987 C7-Si8-C9=106.8096 C7-Si8-C10=110.153 C9-Si8-C10=109.3259 C7-Si8-C11=111.1496 C9-Si8-C11=108.8078 C10-Si8-C11=110.5001 C6-C7-Si12=115.6074 Si8-C7-Si12=125.8456 C7-Si12-C13=107.6175 C7-Si12-C14=108.3107 C13-Si12-C14=108.3559 C7-Si12-C15=112.9061 C13-Si12-C15=109.9218 C14-Si12-C15=109.606 C2-N3-C16=120.7684 C4-N3-C16=119.704 C2-C1-H17=118.724 C6-C1-H17=120.6504 C1-C2-H18=121.6957 N3-C2-H18=116.7395 N3-C4-H19=116.6219 C5-C4-H19=121.9689 C4-C5-H20=119.0255 C6-C7-H21=107.9349 Si8-C7-H21=102.4978 Si12-C7-H21= 93.3308 Si8-C9-H22=109.9898 Si8-C9-H23=112.4857 H22-C9-H23=106.9914 Si8-C9-H24=111.9639 H22-C9-H24=107.0814 H23-C9-H24=108.0608 Si8-C10-H25=108.9043 Si8-C10-H26=112.2541 H25-C10-H26=107.1335 Si8-C10-H27=113.119 H25-C10-H27=107.1119 H26-C10-H27=108.0266 Si8-C11-H28=108.8486 Si8-C11-H29=113.3287 H28-C11-H29=106.983 Si8-C11-H30=112.2182 H28-C11-H30=106.8986 H29-C11-H30=108.2414 Si12-C13-H31=109.4177 Si12-C13-H32=113.4904 H31-C13-H32=107.2009 Si12-C13-H33=111.5217 H31-C13-H33=107.0382 H32-C13-H33=107.8852 Si12-C14-H34=109.725 Si12-C14-H35=111.2322 H34-C14-H35=107.1663 Si12-C14-H36=113.4973 H34-C14-H36=107.1376 H35-C14-H36=107.8073 Si12-C15-H37=113.733 Si12-C15-H38=113.011 H37-C15-H38=107.5356 Si12-C15-H39=108.4223 H37-C15-H39=106.7317 H38-C15-H39=107.0251 N3-C16-H40=109.0358 N3-C16-H41=109.1503 H40-C16-H41=110.5372 N3-C16-H42=108.8768 H40-C16-H42=109.2655 H41-C16-H42=109.9458 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.403650 -0.389994 0.981571 2 6 0 -2.760589 -0.437611 1.092794 3 7 0 -3.562700 -0.183997 0.042623 4 6 0 -3.016964 0.126774 -1.149871 5 6 0 -1.668051 0.190210 -1.317501 6 6 0 -0.796989 -0.064123 -0.242854 7 6 0 0.681049 -0.001575 -0.419556 8 14 0 1.272644 1.796372 0.071066 9 6 0 0.498067 2.982464 -1.170491 10 6 0 3.143272 1.914737 -0.040119 11 6 0 0.684855 2.256757 1.797746 12 14 0 1.637936 -1.648496 -0.061335 13 6 0 3.219441 -1.619559 -1.075763 14 6 0 0.577722 -3.090980 -0.655112 15 6 0 2.049707 -1.875520 1.763657 16 6 0 -5.049288 -0.213897 0.191371 17 1 0 -0.810726 -0.599602 1.843736 18 1 0 -3.240098 -0.683473 2.015835 19 1 0 -3.696869 0.315485 -1.953429 20 1 0 -1.276229 0.433497 -2.281487 21 1 0 0.893423 -0.036327 -1.489783 22 1 0 0.845300 3.996656 -0.982697 23 1 0 -0.587269 3.001204 -1.106434 24 1 0 0.771396 2.735475 -2.194530 25 1 0 3.439400 2.953880 0.092197 26 1 0 3.519102 1.595521 -1.008831 27 1 0 3.653377 1.337126 0.725274 28 1 0 1.088427 3.233964 2.057800 29 1 0 1.016293 1.562488 2.564222 30 1 0 -0.397788 2.336332 1.855842 31 1 0 3.718176 -2.583871 -0.996109 32 1 0 3.927506 -0.864405 -0.751333 33 1 0 3.013683 -1.453246 -2.131240 34 1 0 1.132567 -4.021520 -0.551952 35 1 0 0.321464 -2.984780 -1.707453 36 1 0 -0.347792 -3.206592 -0.097775 37 1 0 1.174337 -1.925576 2.406905 38 1 0 2.697877 -1.095360 2.153035 39 1 0 2.579912 -2.818942 1.881936 40 1 0 -5.476896 -0.733663 -0.651759 41 1 0 -5.420745 0.798549 0.240211 42 1 0 -5.298555 -0.741203 1.097981 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5362077 0.3084307 0.2416256 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1420.3719889943 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.67561800 A.U. after 16 cycles Convg = 0.5675D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000313387 -0.002890637 -0.002346368 2 6 0.000233944 0.000360087 0.000957537 3 7 0.000001319 -0.000369146 -0.000661311 4 6 -0.000083708 0.000144831 0.000755529 5 6 -0.000554846 0.000309180 -0.000273692 6 6 0.001711819 0.007678734 0.002184171 7 6 0.005040223 0.003827839 -0.003122419 8 14 -0.004250140 0.004735061 -0.004306893 9 6 0.000068301 0.000779194 0.000797684 10 6 0.000804386 -0.000476942 0.000031322 11 6 0.000700240 -0.000121357 0.000557716 12 14 -0.013684151 -0.005504234 -0.000452740 13 6 0.001254673 -0.000435214 0.000944980 14 6 0.001708452 -0.001738881 0.000835595 15 6 -0.000016400 0.002016596 -0.000062378 16 6 -0.000265532 0.000175861 0.000203332 17 1 -0.000464319 0.000068135 -0.001123858 18 1 0.000002821 0.000001706 0.000044879 19 1 -0.000004903 -0.000011507 0.000045143 20 1 0.000038696 -0.000194076 -0.000077633 21 1 0.008843149 -0.008294281 0.005714008 22 1 -0.000311273 0.000155808 -0.000193898 23 1 0.000148016 -0.000069549 0.000045595 24 1 -0.000017680 -0.000103608 -0.000043842 25 1 -0.000092107 -0.000007740 -0.000376476 26 1 0.000031089 -0.000253237 -0.000030776 27 1 -0.000570949 0.000766653 0.000457861 28 1 -0.000130390 0.000005826 0.000104392 29 1 -0.000464504 0.001152066 -0.000535053 30 1 -0.000356180 0.000085831 0.000110211 31 1 -0.000038355 -0.000022668 0.000386560 32 1 -0.000441530 -0.000431693 0.000255665 33 1 0.000472890 0.000265148 -0.000794328 34 1 0.000074496 -0.000458035 -0.000362407 35 1 0.000182434 0.000604785 0.000234124 36 1 -0.000517263 -0.000663705 0.000189870 37 1 0.000616261 0.000298238 0.000796472 38 1 0.001238251 -0.001012664 -0.000541932 39 1 -0.001439112 -0.000213642 -0.000260983 40 1 0.000109954 -0.000091183 -0.000088215 41 1 0.000112394 0.000000925 0.000104380 42 1 -0.000003854 -0.000068504 -0.000101823 ------------------------------------------------------------------- Cartesian Forces: Max 0.013684151 RMS 0.002219003 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000908( 1) 3 N 2 -0.000604( 2) 1 -0.000377( 42) 4 C 3 -0.000747( 3) 2 -0.001133( 43) 1 0.000475( 82) 0 5 C 4 0.000328( 4) 3 -0.001471( 44) 2 0.000268( 83) 0 6 C 1 -0.000833( 5) 2 0.002148( 45) 3 -0.000085( 84) 0 7 C 6 -0.000432( 6) 1 -0.008723( 46) 2 0.000236( 85) 0 8 Si 7 -0.005044( 7) 6 0.016369( 47) 1 0.023080( 86) 0 9 C 8 -0.000237( 8) 7 -0.002090( 48) 6 0.000884( 87) 0 10 C 8 -0.000085( 9) 7 -0.001509( 49) 6 -0.000353( 88) 0 11 C 8 -0.000233( 10) 7 -0.005300( 50) 6 0.002806( 89) 0 12 Si 7 -0.001720( 11) 6 -0.006264( 51) 1 -0.038073( 90) 0 13 C 12 -0.000217( 12) 7 -0.003581( 52) 6 -0.000365( 91) 0 14 C 12 -0.001082( 13) 7 -0.007996( 53) 6 -0.000787( 92) 0 15 C 12 -0.000511( 14) 7 -0.001631( 54) 6 0.000634( 93) 0 16 C 3 0.000118( 15) 2 -0.000089( 55) 1 -0.000234( 94) 0 17 H 1 0.000947( 16) 2 0.001537( 56) 3 0.000120( 95) 0 18 H 2 0.000021( 17) 1 0.000080( 57) 6 -0.000003( 96) 0 19 H 4 0.000021( 18) 3 -0.000081( 58) 2 0.000021( 97) 0 20 H 5 0.000068( 19) 4 0.000107( 59) 3 0.000343( 98) 0 21 H 7 0.004330( 20) 6 -0.014587( 60) 1 0.020669( 99) 0 22 H 9 -0.000091( 21) 8 -0.000791( 61) 7 0.000098( 100) 0 23 H 9 0.000054( 22) 8 0.000330( 62) 7 -0.000019( 101) 0 24 H 9 -0.000048( 23) 8 0.000079( 63) 7 -0.000183( 102) 0 25 H 10 0.000110( 24) 8 0.000744( 64) 7 0.000167( 103) 0 26 H 10 -0.000092( 25) 8 0.000163( 65) 7 0.000430( 104) 0 27 H 10 0.000575( 26) 8 -0.001562( 66) 7 0.000874( 105) 0 28 H 11 -0.000039( 27) 8 0.000334( 67) 7 0.000009( 106) 0 29 H 11 0.001041( 28) 8 -0.001743( 68) 7 -0.000293( 107) 0 30 H 11 0.000082( 29) 8 0.000567( 69) 7 0.000479( 108) 0 31 H 13 -0.000169( 30) 12 -0.000666( 70) 7 0.000261( 109) 0 32 H 13 0.000231( 31) 12 -0.001280( 71) 7 0.000105( 110) 0 33 H 13 0.000409( 32) 12 0.001766( 72) 7 -0.000270( 111) 0 34 H 14 -0.000228( 33) 12 -0.001060( 73) 7 -0.000330( 112) 0 35 H 14 0.000298( 34) 12 0.001201( 74) 7 0.000297( 113) 0 36 H 14 0.000424( 35) 12 -0.001539( 75) 7 -0.000105( 114) 0 37 H 15 0.000330( 36) 12 -0.001978( 76) 7 0.000492( 115) 0 38 H 15 0.000827( 37) 12 -0.003012( 77) 7 0.000236( 116) 0 39 H 15 0.000456( 38) 12 0.002888( 78) 7 0.000147( 117) 0 40 H 16 -0.000016( 39) 3 -0.000178( 79) 2 -0.000274( 118) 0 41 H 16 0.000056( 40) 3 0.000182( 80) 2 0.000215( 119) 0 42 H 16 -0.000047( 41) 3 -0.000184( 81) 2 0.000133( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.038072524 RMS 0.005193811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 130 on scan point 24 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00057 0.00282 0.00299 0.00467 0.00727 Eigenvalues --- 0.00834 0.01670 0.03463 0.03668 0.04207 Eigenvalues --- 0.05531 0.07064 0.07874 0.07970 0.08155 Eigenvalues --- 0.08169 0.08294 0.08401 0.08748 0.08886 Eigenvalues --- 0.09196 0.09246 0.09487 0.09968 0.10162 Eigenvalues --- 0.10874 0.11792 0.13007 0.13603 0.16389 Eigenvalues --- 0.17412 0.17805 0.18327 0.18541 0.18759 Eigenvalues --- 0.18967 0.19573 0.19922 0.20060 0.20274 Eigenvalues --- 0.20684 0.21819 0.22047 0.23010 0.23283 Eigenvalues --- 0.24134 0.24543 0.27070 0.28427 0.29491 Eigenvalues --- 0.29992 0.30208 0.30395 0.30752 0.31232 Eigenvalues --- 0.31698 0.31770 0.32052 0.32509 0.32730 Eigenvalues --- 0.33171 0.33332 0.33425 0.33733 0.33938 Eigenvalues --- 0.34134 0.34213 0.34767 0.35123 0.35189 Eigenvalues --- 0.35682 0.36400 0.36586 0.37467 0.37619 Eigenvalues --- 0.38192 0.38397 0.38413 0.38429 0.38467 Eigenvalues --- 0.38502 0.38529 0.38567 0.38627 0.38642 Eigenvalues --- 0.38700 0.38871 0.39138 0.39290 0.39427 Eigenvalues --- 0.39575 0.39937 0.40215 0.40626 0.40823 Eigenvalues --- 0.41177 0.41257 0.41308 0.41361 0.41608 Eigenvalues --- 0.43456 0.44809 0.46962 0.47279 0.49141 Eigenvalues --- 0.51215 0.51788 0.54075 0.56287 0.58142 Eigenvalues --- 0.61627 0.68634 0.74295 0.79058 0.83943 Eigenvalues --- 1.15765 2.15763 3.50415 24.157761000.00000 RFO step: Lambda=-9.12808894D-03. Linear search not attempted -- first point. Maximum step size ( 0.236) exceeded in Quadratic search. -- Step size scaled by 0.832 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57442 0.00091 0.00000 -0.00038 -0.00038 2.57403 r2 2.54276 -0.00060 0.00000 0.00098 0.00098 2.54374 r3 2.54689 -0.00075 0.00000 0.00009 0.00009 2.54698 r4 2.57148 0.00033 0.00000 0.00037 0.00037 2.57185 r5 2.65468 -0.00083 0.00000 0.00019 0.00019 2.65487 r6 2.81546 -0.00043 0.00000 -0.00556 -0.00556 2.80989 r7 3.69504 -0.00504 0.00000 -0.01092 -0.01092 3.68412 r8 3.55964 -0.00024 0.00000 -0.00146 -0.00146 3.55817 r9 3.54827 -0.00009 0.00000 -0.00061 -0.00061 3.54766 r10 3.55493 -0.00023 0.00000 0.00068 0.00068 3.55562 r11 3.66251 -0.00172 0.00000 0.00125 0.00125 3.66376 r12 3.55101 -0.00022 0.00000 -0.00081 -0.00081 3.55020 r13 3.56422 -0.00108 0.00000 -0.00197 -0.00197 3.56225 r14 3.56137 -0.00051 0.00000 -0.00191 -0.00191 3.55946 r15 2.82384 0.00012 0.00000 0.00019 0.00019 2.82403 r16 2.01663 0.00095 0.00000 0.00129 0.00129 2.01792 r17 2.01978 0.00002 0.00000 0.00004 0.00004 2.01982 r18 2.02085 0.00002 0.00000 0.00001 0.00001 2.02086 r19 2.01943 0.00007 0.00000 0.00138 0.00138 2.02081 r20 2.06292 0.00433 0.00000 0.00279 0.00279 2.06571 r21 2.05661 -0.00009 0.00000 -0.00030 -0.00030 2.05631 r22 2.05486 0.00005 0.00000 0.00087 0.00087 2.05574 r23 2.05656 -0.00005 0.00000 -0.00006 -0.00006 2.05651 r24 2.05713 0.00011 0.00000 0.00004 0.00004 2.05717 r25 2.05412 -0.00009 0.00000 0.00018 0.00018 2.05429 r26 2.05248 0.00057 0.00000 -0.00015 -0.00015 2.05233 r27 2.05749 -0.00004 0.00000 -0.00010 -0.00010 2.05739 r28 2.05220 0.00104 0.00000 0.00098 0.00098 2.05317 r29 2.05435 0.00008 0.00000 -0.00029 -0.00029 2.05406 r30 2.05709 -0.00017 0.00000 0.00012 0.00012 2.05722 r31 2.05004 0.00023 0.00000 0.00017 0.00017 2.05021 r32 2.05627 0.00041 0.00000 -0.00001 -0.00001 2.05626 r33 2.05659 -0.00023 0.00000 -0.00021 -0.00021 2.05638 r34 2.05656 0.00030 0.00000 -0.00005 -0.00005 2.05652 r35 2.05326 0.00042 0.00000 0.00097 0.00097 2.05423 r36 2.05498 0.00033 0.00000 0.00064 0.00064 2.05562 r37 2.05310 0.00083 0.00000 0.00008 0.00008 2.05319 r38 2.05724 0.00046 0.00000 -0.00001 -0.00001 2.05723 r39 2.03869 -0.00002 0.00000 0.00004 0.00004 2.03873 r40 2.04004 0.00006 0.00000 0.00019 0.00019 2.04024 r41 2.03716 -0.00005 0.00000 -0.00021 -0.00021 2.03695 a1 2.12169 -0.00038 0.00000 -0.00058 -0.00058 2.12111 a2 2.08591 -0.00113 0.00000 0.00101 0.00101 2.08692 a3 2.11898 -0.00147 0.00000 -0.00016 -0.00016 2.11882 a4 2.10530 0.00215 0.00000 -0.00135 -0.00135 2.10395 a5 2.14305 -0.00872 0.00000 -0.00761 -0.00761 2.13544 a6 1.88493 0.01637 0.00000 0.00848 0.00848 1.89342 a7 1.86418 -0.00209 0.00000 -0.01474 -0.01474 1.84944 a8 1.92253 -0.00151 0.00000 0.00228 0.00228 1.92482 a9 1.93993 -0.00530 0.00000 0.00033 0.00033 1.94026 a10 2.01773 -0.00626 0.00000 -0.01573 -0.01573 2.00200 a11 1.87828 -0.00358 0.00000 -0.00157 -0.00157 1.87671 a12 1.89038 -0.00800 0.00000 -0.01235 -0.01235 1.87803 a13 1.97058 -0.00163 0.00000 0.00127 0.00127 1.97186 a14 2.10781 -0.00009 0.00000 -0.00062 -0.00062 2.10719 a15 2.07212 0.00154 0.00000 0.00360 0.00360 2.07572 a16 2.12399 0.00008 0.00000 0.00091 0.00091 2.12490 a17 2.03544 -0.00008 0.00000 -0.00005 -0.00005 2.03539 a18 2.07739 0.00011 0.00000 0.00188 0.00188 2.07927 a19 1.88382 -0.01459 0.00000 -0.00926 -0.00926 1.87456 a20 1.91968 -0.00079 0.00000 0.00605 0.00605 1.92574 a21 1.96325 0.00033 0.00000 -0.00641 -0.00641 1.95683 a22 1.95414 0.00008 0.00000 -0.00107 -0.00107 1.95307 a23 1.90074 0.00074 0.00000 0.00138 0.00138 1.90212 a24 1.95920 0.00016 0.00000 0.00023 0.00023 1.95943 a25 1.97430 -0.00156 0.00000 -0.00185 -0.00185 1.97245 a26 1.89977 0.00033 0.00000 0.00277 0.00277 1.90254 a27 1.97796 -0.00174 0.00000 -0.00316 -0.00316 1.97480 a28 1.95858 0.00057 0.00000 0.00051 0.00051 1.95908 a29 1.90970 -0.00067 0.00000 -0.00067 -0.00067 1.90903 a30 1.98078 -0.00128 0.00000 -0.00104 -0.00104 1.97974 a31 1.94642 0.00177 0.00000 0.00192 0.00192 1.94834 a32 1.91506 -0.00106 0.00000 0.00358 0.00358 1.91864 a33 1.94137 0.00120 0.00000 0.00174 0.00174 1.94311 a34 1.98090 -0.00154 0.00000 -0.00729 -0.00729 1.97361 a35 1.98502 -0.00198 0.00000 -0.00462 -0.00462 1.98040 a36 1.97241 -0.00301 0.00000 -0.00745 -0.00745 1.96496 a37 1.89233 0.00289 0.00000 0.00833 0.00833 1.90065 a38 1.90303 -0.00018 0.00000 -0.00042 -0.00042 1.90262 a39 1.90503 0.00018 0.00000 0.00089 0.00089 1.90593 a40 1.90026 -0.00018 0.00000 -0.00044 -0.00044 1.89982 d1 -0.00150 0.00047 0.00000 -0.00149 -0.00149 -0.00299 d2 0.00013 0.00027 0.00000 0.00365 0.00365 0.00378 d3 0.00640 -0.00008 0.00000 -0.00744 -0.00744 -0.00104 d4 3.14447 0.00024 0.00000 -0.00597 -0.00597 3.13849 d6 5.15835 0.00088 0.00000 0.03910 0.03910 5.19745 d7 3.08789 -0.00035 0.00000 0.03498 0.03498 3.12287 d8 0.94432 0.00281 0.00000 0.03458 0.03458 0.97890 d10 2.67809 -0.00037 0.00000 -0.02123 -0.02123 2.65686 d11 0.63702 -0.00079 0.00000 -0.02167 -0.02167 0.61535 d12 4.79842 0.00063 0.00000 -0.01382 -0.01382 4.78460 d13 3.16353 -0.00023 0.00000 -0.00308 -0.00308 3.16045 d14 3.14206 0.00012 0.00000 -0.00150 -0.00150 3.14057 d15 3.14170 0.00000 0.00000 -0.00495 -0.00495 3.13676 d16 3.13722 0.00002 0.00000 0.00646 0.00646 3.14368 d17 3.13416 0.00034 0.00000 0.00948 0.00948 3.14364 d18 9.12591 0.02067 0.00000 0.15748 0.15748 9.28339 d19 3.20385 0.00010 0.00000 -0.01180 -0.01180 3.19205 d20 1.12427 -0.00002 0.00000 -0.01604 -0.01604 1.10822 d21 5.27956 -0.00018 0.00000 -0.00827 -0.00827 5.27129 d22 2.99744 0.00017 0.00000 0.01498 0.01498 3.01243 d23 0.92988 0.00043 0.00000 0.01391 0.01391 0.94378 d24 5.07390 0.00087 0.00000 0.01545 0.01545 5.08935 d25 3.07723 0.00001 0.00000 0.01053 0.01053 3.08776 d26 1.00197 -0.00029 0.00000 0.01144 0.01144 1.01340 d27 5.13870 0.00048 0.00000 0.01285 0.01285 5.15156 d28 3.26669 0.00026 0.00000 -0.00418 -0.00418 3.26250 d29 1.17795 0.00011 0.00000 -0.00308 -0.00308 1.17487 d30 5.33014 -0.00027 0.00000 -0.00401 -0.00401 5.32614 d31 3.04822 -0.00033 0.00000 -0.00664 -0.00664 3.04159 d32 0.98169 0.00030 0.00000 -0.01034 -0.01034 0.97135 d33 5.13941 -0.00011 0.00000 -0.00802 -0.00802 5.13139 d34 1.06895 0.00049 0.00000 0.00243 0.00243 1.07138 d35 -1.07741 0.00024 0.00000 0.00640 0.00640 -1.07101 d36 3.13803 0.00015 0.00000 0.00496 0.00496 3.14299 d37 -2.38126 -0.00027 0.00000 0.01080 0.01080 -2.37047 d38 1.79284 0.00021 0.00000 0.01191 0.01191 1.80475 d39 -0.30199 0.00013 0.00000 0.01173 0.01173 -0.29026 d5 11.04822 0.02308 0.00000 0.14975 0.14975 11.19797 d9 7.33038 -0.03807 0.00000 0.00000 0.00000 7.33038 Item Value Threshold Converged? Maximum Force 0.023080 0.002500 NO RMS Force 0.003876 0.001667 NO Maximum Displacement 0.157477 0.010000 NO RMS Displacement 0.021637 0.006667 NO Predicted change in Energy=-2.929966D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.362119( 1) 3 3 N 2 1.346088( 2) 1 121.531( 42) 4 4 C 3 1.347803( 3) 2 119.572( 43) 1 -0.172( 82) 0 5 5 C 4 1.360963( 4) 3 121.399( 44) 2 0.216( 83) 0 6 6 C 1 1.404896( 5) 2 120.547( 45) 3 -0.059( 84) 0 7 7 C 6 1.486932( 6) 1 122.352( 46) 2 179.822( 85) 0 8 8 Si 7 1.949551( 7) 6 108.485( 47) 1 641.596( 86) 0 9 9 C 8 1.882905( 8) 7 105.965( 48) 6 297.792( 87) 0 10 10 C 8 1.877342( 9) 7 110.284( 49) 6 178.928( 88) 0 11 11 C 8 1.881551( 10) 7 111.169( 50) 6 56.087( 89) 0 12 12 Si 7 1.938778( 11) 6 114.706( 51) 1 420.000( 90) 0 13 13 C 12 1.878684( 12) 7 107.527( 52) 6 152.227( 91) 0 14 14 C 12 1.885059( 13) 7 107.603( 53) 6 35.257( 92) 0 15 15 C 12 1.883583( 14) 7 112.979( 54) 6 274.137( 93) 0 16 16 C 3 1.494412( 15) 2 120.733( 55) 1 181.081( 94) 0 17 17 H 1 1.067839( 16) 2 118.930( 56) 3 179.941( 95) 0 18 18 H 2 1.068842( 17) 1 121.748( 57) 6 179.723( 96) 0 19 19 H 4 1.069391( 18) 3 116.619( 58) 2 180.120( 97) 0 20 20 H 5 1.069366( 19) 4 119.133( 59) 3 180.117( 98) 0 21 21 H 7 1.093126( 20) 6 107.404( 60) 1 531.899( 99) 0 22 22 H 9 1.088155( 21) 8 110.337( 61) 7 182.891(100) 0 23 23 H 9 1.087849( 22) 8 112.118( 62) 7 63.496(101) 0 24 24 H 9 1.088256( 23) 8 111.902( 63) 7 302.023(102) 0 25 25 H 10 1.088608( 24) 8 108.983( 64) 7 172.599(103) 0 26 26 H 10 1.087084( 25) 8 112.267( 65) 7 54.075(104) 0 27 27 H 10 1.086045( 26) 8 113.013( 66) 7 291.598(105) 0 28 28 H 11 1.088724( 27) 8 109.007( 67) 7 176.916(106) 0 29 29 H 11 1.086493( 28) 8 113.148( 68) 7 58.064(107) 0 30 30 H 11 1.086962( 29) 8 112.247( 69) 7 295.162(108) 0 31 31 H 13 1.088632( 30) 12 109.379( 70) 7 186.928(109) 0 32 32 H 13 1.084926( 31) 12 113.431( 71) 7 67.315(110) 0 33 33 H 13 1.088123( 32) 12 111.632( 72) 7 305.165(111) 0 34 34 H 14 1.088189( 33) 12 109.930( 73) 7 174.270(112) 0 35 35 H 14 1.088262( 34) 12 111.332( 74) 7 55.654(113) 0 36 36 H 14 1.087054( 35) 12 113.079( 75) 7 294.007(114) 0 37 37 H 15 1.087789( 36) 12 113.469( 76) 7 61.386(115) 0 38 38 H 15 1.086500( 37) 12 112.584( 77) 7 -61.364(116) 0 39 39 H 15 1.088641( 38) 12 108.899( 78) 7 180.080(117) 0 40 40 H 16 1.078851( 39) 3 109.012( 79) 2 -135.818(118) 0 41 41 H 16 1.079646( 40) 3 109.202( 80) 2 103.404(119) 0 42 42 H 16 1.077909( 41) 3 108.852( 81) 2 -16.631(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.362119 3 7 0 1.147350 0.000000 2.066065 4 6 0 2.327332 -0.003511 1.414757 5 6 0 2.386755 -0.002689 0.055092 6 6 0 1.209907 0.001256 -0.714042 7 6 0 1.256730 -0.002587 -2.200231 8 14 0 0.909444 -1.816402 -2.824903 9 6 0 2.307722 -2.876147 -2.141465 10 6 0 0.924524 -1.872575 -4.701344 11 6 0 -0.728825 -2.461509 -2.161467 12 14 0 0.398048 1.518272 -3.041966 13 6 0 1.246884 1.804858 -4.693268 14 6 0 0.692163 3.020177 -1.941409 15 6 0 -1.452330 1.271779 -3.293413 16 6 0 1.126660 -0.024224 3.560138 17 1 0 -0.934582 -0.000960 -0.516561 18 1 0 -0.908907 0.003451 1.924524 19 1 0 3.208813 -0.005344 2.020220 20 1 0 3.342663 -0.007480 -0.424243 21 1 0 2.298798 0.146341 -2.494917 22 1 0 2.210984 -3.901751 -2.491978 23 1 0 2.304820 -2.906444 -1.054041 24 1 0 3.283401 -2.518428 -2.464557 25 1 0 0.860567 -2.909959 -5.025087 26 1 0 1.841016 -1.462833 -5.118364 27 1 0 0.086960 -1.345403 -5.148635 28 1 0 -0.913354 -3.451818 -2.574454 29 1 0 -1.576062 -1.840115 -2.438097 30 1 0 -0.722052 -2.566383 -1.079598 31 1 0 0.872087 2.725535 -5.137117 32 1 0 1.074587 1.009451 -5.410699 33 1 0 2.322290 1.922562 -4.576399 34 1 0 0.312813 3.916564 -2.427967 35 1 0 1.753868 3.177058 -1.761169 36 1 0 0.197381 2.944796 -0.976424 37 1 0 -2.000765 1.130944 -2.364613 38 1 0 -1.676736 0.429511 -3.942033 39 1 0 -1.864917 2.159788 -3.769178 40 1 0 1.846148 0.687884 3.933177 41 1 0 1.367853 -1.019332 3.902512 42 1 0 0.141683 0.252610 3.899359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362119 0.000000 3 N 2.363268 1.346088 0.000000 4 C 2.723605 2.327930 1.347803 0.000000 5 C 2.387393 2.721200 2.362234 1.360963 0.000000 6 C 1.404896 2.402981 2.780811 2.404256 1.405900 7 C 2.533850 3.777528 4.267699 3.770190 2.522586 8 Si 3.479437 4.653768 5.222785 4.824075 3.710306 9 C 4.264232 5.086541 5.227045 4.571558 3.617716 10 C 5.144309 6.413022 7.025241 6.547363 5.315851 11 C 3.355913 4.359572 5.239379 5.307658 4.545962 12 Si 3.423032 4.675420 5.381318 5.089237 3.982467 13 C 5.180637 6.440492 6.996857 6.461079 5.207058 14 C 3.656450 4.529222 5.038701 4.804197 3.999422 15 C 3.817494 5.039907 6.090958 6.170825 5.251222 16 C 3.734237 2.470068 1.494412 2.458597 3.724735 17 H 1.067839 2.098305 3.317288 3.790789 3.370174 18 H 2.128360 1.068842 2.061125 3.276149 3.788958 19 H 3.791807 3.275608 2.061980 1.069391 2.130144 20 H 3.369486 3.790058 3.319803 2.100674 1.069366 21 H 3.395659 4.492506 4.706358 3.912648 2.555874 22 H 5.130504 5.913220 6.093500 5.520180 4.660595 23 H 3.856243 4.426899 4.418395 3.810839 3.109450 24 H 4.816352 5.636191 5.606401 4.721012 3.671722 25 H 5.870259 7.071410 7.670368 7.215985 6.048941 26 H 5.632661 6.893902 7.364583 6.711765 5.403193 27 H 5.322228 6.648878 7.415284 7.063856 5.845572 28 H 4.401940 5.314684 6.139704 6.189238 5.449928 29 H 3.437195 4.506843 5.575883 5.783950 5.029517 30 H 2.876319 3.615198 4.469472 4.699879 4.186254 31 H 5.880395 7.101348 7.706500 7.245169 6.057760 32 H 5.607975 6.931434 7.544951 7.013010 5.711486 33 H 5.480210 6.659975 7.014204 6.293149 5.016119 34 H 4.618696 5.459128 6.019323 5.847376 5.082063 35 H 4.033790 4.787972 5.010916 4.531157 3.716200 36 H 3.108728 3.765577 4.339471 4.352810 3.813798 37 H 3.297498 4.378428 5.551628 5.856881 5.137162 38 H 4.305293 5.579422 6.652608 6.701886 5.716272 39 H 4.727505 5.871354 6.912922 7.009136 6.113760 40 H 4.399015 3.239103 2.108936 2.655561 3.976015 41 H 4.259068 3.060009 2.111917 2.853317 4.107842 42 H 3.910100 2.553717 2.106215 3.319022 4.459138 6 7 8 9 10 6 C 0.000000 7 C 1.486932 0.000000 8 Si 2.801766 1.949551 0.000000 9 C 3.394434 3.060292 1.882905 0.000000 10 C 4.414891 3.140506 1.877342 3.077885 0.000000 11 C 3.452381 3.160733 1.881551 3.064791 3.087293 12 Si 2.894768 1.938778 3.380634 4.875313 3.811634 13 C 4.369049 3.079316 4.088787 5.435889 3.691543 14 C 3.299753 3.085907 4.921409 6.116918 5.622299 15 C 3.918532 3.187172 3.915909 5.715792 4.185531 16 C 4.275066 5.761878 6.635347 6.483567 8.468136 17 H 2.153564 2.763439 3.467665 4.628126 4.946880 18 H 3.383993 4.658715 5.401418 5.930519 7.126223 19 H 3.387013 4.650037 5.660587 5.135474 7.340569 20 H 2.152372 2.739576 3.867289 3.499887 5.255432 21 H 2.092427 1.093126 2.427253 3.043098 3.291348 22 H 4.404166 4.024823 2.480631 1.088155 3.264022 23 H 3.125564 3.293119 2.504240 1.087849 4.034466 24 H 3.703038 3.241407 2.501672 1.088256 3.314308 25 H 5.213667 4.073030 2.457452 3.226559 1.088608 26 H 4.684006 3.314998 2.500560 3.328243 1.087084 27 H 4.768660 3.444503 2.509592 4.039559 1.086045 28 H 4.460167 4.092249 2.461686 3.300638 3.224200 29 H 3.758276 3.384938 2.515536 4.030526 3.372873 30 H 3.234017 3.427017 2.504064 3.225376 4.038518 31 H 5.205709 4.026896 5.096756 6.512590 4.619011 32 H 4.805554 3.371127 3.833935 5.225551 2.971830 33 H 4.454954 3.238485 4.363911 5.381145 4.046285 34 H 4.367145 4.037646 5.777579 7.085385 6.249525 35 H 3.387932 3.248086 5.174865 6.090375 5.901799 36 H 3.123857 3.362587 5.156832 6.300337 6.132767 37 H 3.782724 3.452997 4.167497 5.888093 4.799870 38 H 4.351556 3.438867 3.602836 5.481362 3.555658 39 H 4.842278 4.108788 4.939516 6.739511 4.990978 40 H 4.740560 6.200231 7.267772 7.058091 9.053193 41 H 4.730657 6.187858 6.789961 6.392243 8.657418 42 H 4.742125 6.205921 7.077143 7.139496 8.893893 11 12 13 14 15 11 C 0.000000 12 Si 4.228921 0.000000 13 C 5.339975 1.878684 0.000000 14 C 5.667143 1.885059 3.058994 0.000000 15 C 3.967645 1.883583 3.086992 3.079555 0.000000 16 C 6.489988 6.818939 8.454508 6.302712 7.436530 17 H 2.966877 3.234445 5.046251 3.715341 3.098199 18 H 4.775331 5.354328 7.189414 5.158439 5.397299 19 H 6.246939 5.987280 7.224744 5.584067 7.182757 20 H 5.061346 4.225062 5.089345 4.300424 5.732417 21 H 4.009809 2.407137 2.947873 3.338649 3.996896 22 H 3.290290 5.741591 6.191976 7.107956 6.389647 23 H 3.259963 5.212075 6.046451 6.205877 6.048844 24 H 4.024060 4.995358 5.273078 6.137128 6.122077 25 H 3.305691 4.874005 4.742241 6.686101 5.082826 26 H 4.042855 3.909037 3.348359 5.613402 4.653459 27 H 3.291560 3.568678 3.387761 5.450767 3.558216 28 H 1.088724 5.161408 6.065364 6.698145 4.808302 29 H 1.086493 3.942148 5.132314 5.386462 3.229669 30 H 1.086962 4.667966 6.003588 5.826866 4.490632 31 H 6.190544 2.464114 1.088632 3.214302 3.303871 32 H 5.085013 2.515452 1.084926 4.028057 3.307118 33 H 5.861849 2.494122 1.088123 3.287133 4.039472 34 H 6.468064 2.477108 3.234715 1.088189 3.295393 35 H 6.173932 2.496049 3.276762 1.088262 4.032067 36 H 5.611624 2.518274 4.026890 1.087054 3.299844 37 H 3.816388 2.522526 4.052656 3.316650 1.087789 38 H 3.525188 2.510030 3.317150 4.040511 1.086500 39 H 5.023129 2.461989 3.265459 3.258782 1.088641 40 H 7.327609 7.172109 8.719077 6.425109 7.965206 41 H 6.576304 7.456924 9.048653 7.136217 8.061263 42 H 6.697599 7.060425 8.801374 6.486680 7.437443 16 17 18 19 20 16 C 0.000000 17 H 4.568231 0.000000 18 H 2.611423 2.441224 0.000000 19 H 2.589799 4.858292 4.118841 0.000000 20 H 4.559192 4.278246 4.857228 2.448126 0.000000 21 H 6.169820 3.793460 5.462714 4.608427 2.324006 22 H 7.269049 5.386375 6.670068 6.044632 4.552096 23 H 5.566498 4.384569 5.259979 4.322577 3.142890 24 H 6.868008 5.284290 6.572621 5.141438 3.235932 25 H 9.061146 5.657883 7.740548 7.974171 5.979378 26 H 8.825888 5.569346 7.701580 7.413132 5.138849 27 H 8.869567 4.930232 7.269163 7.933108 5.891479 28 H 7.317327 4.017934 5.672716 7.069758 5.882223 29 H 6.825026 2.736108 4.782916 6.792496 5.622101 30 H 5.604235 2.635066 3.957740 5.623121 4.847616 31 H 9.125142 5.661039 7.774860 8.009086 5.981998 32 H 9.030343 5.386119 7.664970 7.797646 5.571630 33 H 8.451197 5.548823 7.509035 6.929511 4.691121 34 H 7.214537 4.533923 5.979066 6.599587 5.347244 35 H 6.241626 4.344722 5.544951 5.152034 3.801700 36 H 5.500821 3.189090 4.276784 5.172227 4.348981 37 H 6.798373 2.415212 4.567285 6.903450 5.797695 38 H 8.021688 3.531283 5.931912 7.720502 6.144931 39 H 8.212083 4.014208 6.162952 7.996728 6.557784 40 H 1.078851 5.292177 3.477566 2.448842 4.659420 41 H 1.079646 5.085911 3.184675 2.821405 4.862563 42 H 1.077909 4.552251 2.250731 3.606243 5.385856 21 22 23 24 25 21 H 0.000000 22 H 4.049046 0.000000 23 H 3.375745 1.751315 0.000000 24 H 2.841013 1.750547 1.760038 0.000000 25 H 4.220337 3.037091 4.225528 3.546793 0.000000 26 H 3.111508 3.603208 4.337954 3.199601 1.750473 27 H 3.762944 4.254906 4.911359 4.335608 1.749734 28 H 4.824002 3.157646 3.600796 4.300703 3.073435 29 H 4.354742 4.312189 4.256044 4.906648 3.711368 30 H 4.299713 3.518626 3.046021 4.238404 4.264928 31 H 3.958405 7.260188 7.102353 6.360515 5.636619 32 H 3.278023 5.824966 5.985663 5.099464 3.944145 33 H 2.736435 6.187069 5.977173 5.010588 5.068650 34 H 4.261831 8.045695 7.239420 7.087655 7.324376 35 H 3.165530 7.131099 6.149193 5.939090 6.964404 36 H 3.814856 7.295664 6.219673 6.448634 7.149102 37 H 4.412785 6.563770 6.046169 6.422641 5.620875 38 H 4.240189 5.998072 5.943221 5.956193 4.331625 39 H 4.797315 7.415286 7.101083 7.077635 5.891342 40 H 6.466727 7.904459 6.164570 7.299119 9.703935 41 H 6.569059 7.064609 5.385770 6.815877 9.139684 42 H 6.749163 7.898728 6.260587 7.618955 9.495492 26 27 28 29 30 26 H 0.000000 27 H 1.758244 0.000000 28 H 4.244301 3.473329 0.000000 29 H 4.359197 3.218292 1.747960 0.000000 30 H 4.909050 4.324622 1.747909 1.761340 0.000000 31 H 4.299023 4.145973 6.922046 5.841515 6.856320 32 H 2.604815 2.566987 5.647929 4.897176 5.896858 33 H 3.462116 4.000469 6.584917 5.824708 6.453391 34 H 6.205768 5.928013 7.471144 6.058655 6.702062 35 H 5.727735 5.891193 7.191488 6.059595 6.291409 36 H 6.267727 5.985428 6.686113 5.308197 5.588300 37 H 5.391670 4.271026 4.714679 3.002159 4.117839 38 H 4.164049 2.777918 4.185419 2.724548 4.252098 39 H 5.355150 4.242533 5.815751 4.225451 5.556678 40 H 9.303548 9.471447 8.191535 7.661295 6.504907 41 H 9.044157 9.147145 7.285052 7.038724 5.619829 42 H 9.335406 9.188190 7.533003 6.891551 5.786429 31 32 33 34 35 31 H 0.000000 32 H 1.749514 0.000000 33 H 1.749932 1.756870 0.000000 34 H 3.011782 4.234182 3.553844 0.000000 35 H 3.518300 4.298722 3.134068 1.751607 0.000000 36 H 4.220743 4.917097 4.303489 1.750609 1.758528 37 H 4.299160 4.330264 4.920108 3.621649 4.318333 38 H 3.632692 3.172237 4.315534 4.290716 4.906549 39 H 3.111674 3.557886 4.270900 3.102839 4.261753 40 H 9.347248 9.381190 8.611853 7.296550 6.215310 41 H 9.797178 9.536134 9.025387 8.096366 7.059460 42 H 9.397166 9.387240 8.909672 7.313610 6.572146 36 37 38 39 40 36 H 0.000000 37 H 3.170012 0.000000 38 H 4.316690 1.756490 0.000000 39 H 3.559323 1.746361 1.749043 0.000000 40 H 5.649449 7.393052 8.631130 8.675527 0.000000 41 H 6.394399 7.432909 8.538475 8.911365 1.773216 42 H 5.569940 6.678241 8.051420 8.152927 1.759491 41 42 41 H 0.000000 42 H 1.766732 0.000000 Interatomic angles: C1-C2-N3=121.5308 C2-N3-C4=119.5719 N3-C4-C5=121.3994 C2-C1-C6=120.5475 C1-C6-C7=122.3517 C6-C7-Si8=108.4848 C7-Si8-C9=105.9649 C7-Si8-C10=110.2839 C9-Si8-C10=109.8763 C7-Si8-C11=111.1685 C9-Si8-C11=109.0047 C10-Si8-C11=110.4363 C6-C7-Si12=114.7063 Si8-C7-Si12=120.785 C7-Si12-C13=107.5274 C7-Si12-C14=107.603 C13-Si12-C14=108.7315 C7-Si12-C15=112.979 C13-Si12-C15=110.2725 C14-Si12-C15=109.6015 C2-N3-C16=120.733 C4-N3-C16=119.6833 C2-C1-H17=118.9302 C6-C1-H17=120.5223 C1-C2-H18=121.7478 N3-C2-H18=116.721 N3-C4-H19=116.619 C5-C4-H19=121.9816 C4-C5-H20=119.1332 C6-C7-H21=107.4043 Si8-C7-H21=102.1336 Si12-C7-H21=101.4375 Si8-C9-H22=110.3365 Si8-C9-H23=112.1184 H22-C9-H23=107.1878 Si8-C9-H24=111.9025 H22-C9-H24=107.0907 H23-C9-H24=107.9581 Si8-C10-H25=108.9832 Si8-C10-H26=112.267 H25-C10-H26=107.1354 Si8-C10-H27=113.0128 H25-C10-H27=107.1439 H26-C10-H27=108.013 Si8-C11-H28=109.0074 Si8-C11-H29=113.1475 H28-C11-H29=106.9465 Si8-C11-H30=112.2472 H28-C11-H30=106.9088 H29-C11-H30=108.2676 Si12-C13-H31=109.3794 Si12-C13-H32=113.4309 H31-C13-H32=107.2025 Si12-C13-H33=111.6318 H31-C13-H33=107.0117 H32-C13-H33=107.8955 Si12-C14-H34=109.93 Si12-C14-H35=111.3318 H34-C14-H35=107.1818 Si12-C14-H36=113.0794 H34-C14-H36=107.1795 H35-C14-H36=107.88 Si12-C15-H37=113.4686 Si12-C15-H38=112.5841 H37-C15-H38=107.7719 Si12-C15-H39=108.8993 H37-C15-H39=106.7192 H38-C15-H39=107.0479 N3-C16-H40=109.0119 N3-C16-H41=109.2016 H40-C16-H41=110.4715 N3-C16-H42=108.8517 H40-C16-H42=109.3337 H41-C16-H42=109.9413 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.374195 -0.284596 0.946141 2 6 0 -2.726736 -0.325614 1.102079 3 7 0 -3.561058 -0.152635 0.059995 4 6 0 -3.053538 0.070136 -1.168569 5 6 0 -1.710433 0.120328 -1.382512 6 6 0 -0.807864 -0.059567 -0.319704 7 6 0 0.662315 -0.003103 -0.535002 8 14 0 1.305252 1.743750 0.044554 9 6 0 0.451005 3.003784 -1.063555 10 6 0 3.166153 1.858144 -0.175381 11 6 0 0.833197 2.082016 1.834240 12 14 0 1.614755 -1.621298 -0.052134 13 6 0 3.157222 -1.710236 -1.120935 14 6 0 0.502402 -3.084213 -0.471658 15 6 0 2.080191 -1.684061 1.771959 16 6 0 -5.042429 -0.177265 0.255441 17 1 0 -0.751046 -0.426263 1.801650 18 1 0 -3.177951 -0.499773 2.055230 19 1 0 -3.758729 0.202891 -1.961461 20 1 0 -1.347262 0.301259 -2.371913 21 1 0 0.833524 0.035420 -1.613950 22 1 0 0.800114 4.008305 -0.833030 23 1 0 -0.628736 3.000392 -0.931026 24 1 0 0.660358 2.826242 -2.116623 25 1 0 3.484696 2.879012 0.028155 26 1 0 3.476280 1.622167 -1.190215 27 1 0 3.714406 1.210540 0.502499 28 1 0 1.255052 3.038791 2.137459 29 1 0 1.214080 1.334815 2.524954 30 1 0 -0.242922 2.153896 1.969463 31 1 0 3.651446 -2.667273 -0.963002 32 1 0 3.881904 -0.934223 -0.897985 33 1 0 2.915523 -1.647705 -2.180031 34 1 0 1.039327 -4.016806 -0.309990 35 1 0 0.199790 -3.064504 -1.516814 36 1 0 -0.398201 -3.122750 0.135891 37 1 0 1.221186 -1.666108 2.439097 38 1 0 2.742218 -0.872776 2.061818 39 1 0 2.610233 -2.614350 1.968822 40 1 0 -5.490521 -0.768241 -0.528065 41 1 0 -5.420885 0.833540 0.229394 42 1 0 -5.260298 -0.626891 1.210563 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5524268 0.3079993 0.2452182 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1426.8638190777 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.68050250 A.U. after 13 cycles Convg = 0.6268D-08 -V/T = 2.0050 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000087920 0.000109026 -0.000296777 2 6 0.000128763 0.000280337 0.000275272 3 7 -0.000096121 -0.000093082 -0.000104377 4 6 -0.000097951 0.000028880 0.000076115 5 6 -0.000031339 -0.000070285 -0.000133613 6 6 0.000372237 0.002911049 0.001205239 7 6 0.002349500 -0.001760665 -0.001542024 8 14 -0.001138584 0.001922038 -0.001403913 9 6 -0.000025940 -0.000258948 0.000104781 10 6 0.000467489 -0.000150690 0.000163911 11 6 0.000010985 -0.000322648 0.000029174 12 14 -0.002630580 -0.000992761 0.000758595 13 6 0.000222056 0.000063334 0.000208183 14 6 0.000225358 -0.000223491 0.000188290 15 6 0.000187667 0.000085179 0.000300434 16 6 0.000012947 -0.000043218 0.000051667 17 1 0.000123707 0.000208397 0.000079632 18 1 0.000008155 -0.000042187 0.000019417 19 1 0.000004995 0.000024805 0.000026011 20 1 -0.000299215 0.000313061 0.000326602 21 1 0.001043292 -0.001239855 0.000889165 22 1 -0.000101028 0.000011060 0.000095490 23 1 0.000144936 -0.000282691 -0.000169841 24 1 -0.000051346 -0.000006182 -0.000066939 25 1 -0.000083209 0.000065595 -0.000185590 26 1 0.000020513 0.000035882 -0.000023927 27 1 -0.000342827 0.000462653 0.000071357 28 1 0.000006419 0.000034574 0.000021444 29 1 -0.000169988 0.000443657 -0.000312410 30 1 -0.000172698 -0.000318135 -0.000253429 31 1 -0.000009439 -0.000050431 0.000012695 32 1 -0.000139647 -0.000389989 0.000010574 33 1 0.000102599 -0.000030365 -0.000151017 34 1 0.000022924 -0.000073320 -0.000043113 35 1 0.000053583 0.000163333 0.000087776 36 1 -0.000200271 -0.000171983 -0.000021233 37 1 0.000337018 0.000094755 0.000167918 38 1 0.000133196 -0.000594954 -0.000324249 39 1 -0.000313165 -0.000152414 -0.000124410 40 1 -0.000020672 0.000016376 -0.000024002 41 1 0.000023021 -0.000002661 0.000005179 42 1 0.000010579 -0.000003037 0.000005941 ------------------------------------------------------------------- Cartesian Forces: Max 0.002911049 RMS 0.000588286 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000524( 1) 3 N 2 -0.000301( 2) 1 0.000697( 42) 4 C 3 -0.000514( 3) 2 -0.000333( 43) 1 0.001731( 82) 0 5 C 4 -0.000207( 4) 3 -0.000512( 44) 2 0.000505( 83) 0 6 C 1 0.000432( 5) 2 0.001554( 45) 3 0.001387( 84) 0 7 C 6 0.001519( 6) 1 -0.001282( 46) 2 0.000527( 85) 0 8 Si 7 -0.000648( 7) 6 0.013157( 47) 1 0.009004( 86) 0 9 C 8 0.000264( 8) 7 0.002073( 48) 6 -0.000221( 87) 0 10 C 8 -0.000038( 9) 7 -0.002243( 49) 6 -0.000477( 88) 0 11 C 8 0.000157( 10) 7 0.001307( 50) 6 0.002464( 89) 0 12 Si 7 -0.001358( 11) 6 -0.000992( 51) 1 -0.011912( 90) 0 13 C 12 -0.000054( 12) 7 -0.001656( 52) 6 0.001073( 91) 0 14 C 12 -0.000104( 13) 7 -0.001066( 53) 6 -0.001006( 92) 0 15 C 12 -0.000267( 14) 7 -0.003326( 54) 6 -0.000509( 93) 0 16 C 3 0.000039( 15) 2 0.000124( 55) 1 0.000086( 94) 0 17 H 1 -0.000147( 16) 2 -0.000020( 56) 3 0.000368( 95) 0 18 H 2 0.000003( 17) 1 0.000042( 57) 6 0.000072( 96) 0 19 H 4 0.000019( 18) 3 -0.000038( 58) 2 -0.000045( 97) 0 20 H 5 -0.000415( 19) 4 -0.000317( 59) 3 -0.000550( 98) 0 21 H 7 0.000586( 20) 6 -0.002225( 60) 1 0.002726( 99) 0 22 H 9 -0.000032( 21) 8 -0.000078( 61) 7 -0.000251( 100) 0 23 H 9 -0.000162( 22) 8 0.000591( 62) 7 0.000275( 101) 0 24 H 9 -0.000028( 23) 8 -0.000107( 63) 7 -0.000115( 102) 0 25 H 10 -0.000002( 24) 8 0.000400( 64) 7 0.000173( 103) 0 26 H 10 0.000040( 25) 8 0.000017( 65) 7 -0.000047( 104) 0 27 H 10 0.000460( 26) 8 -0.000597( 66) 7 0.000382( 105) 0 28 H 11 -0.000041( 27) 8 0.000007( 67) 7 0.000011( 106) 0 29 H 11 0.000466( 28) 8 -0.000664( 68) 7 0.000078( 107) 0 30 H 11 -0.000223( 29) 8 0.000565( 69) 7 -0.000504( 108) 0 31 H 13 -0.000045( 30) 12 -0.000018( 70) 7 -0.000052( 109) 0 32 H 13 0.000301( 31) 12 -0.000562( 71) 7 -0.000144( 110) 0 33 H 13 0.000082( 32) 12 0.000319( 72) 7 0.000112( 111) 0 34 H 14 -0.000049( 33) 12 -0.000138( 73) 7 -0.000055( 112) 0 35 H 14 0.000090( 34) 12 0.000346( 74) 7 0.000052( 113) 0 36 H 14 0.000084( 35) 12 -0.000477( 75) 7 -0.000180( 114) 0 37 H 15 -0.000039( 36) 12 -0.000785( 76) 7 0.000108( 115) 0 38 H 15 0.000627( 37) 12 -0.000557( 77) 7 0.000187( 116) 0 39 H 15 0.000049( 38) 12 0.000714( 78) 7 0.000230( 117) 0 40 H 16 -0.000011( 39) 3 -0.000044( 79) 2 0.000050( 118) 0 41 H 16 0.000009( 40) 3 0.000004( 80) 2 0.000042( 119) 0 42 H 16 -0.000009( 41) 3 0.000019( 81) 2 0.000000( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.013157063 RMS 0.001972651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 2 out of a maximum of 130 on scan point 24 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 Trust test= 1.67D+01 RLast= 2.37D-01 DXMaxT set to 3.34D-01 Eigenvalues --- 0.00059 0.00281 0.00300 0.00465 0.00726 Eigenvalues --- 0.00846 0.01678 0.03358 0.03656 0.04206 Eigenvalues --- 0.05503 0.07120 0.07881 0.07964 0.08160 Eigenvalues --- 0.08165 0.08294 0.08402 0.08786 0.08886 Eigenvalues --- 0.09173 0.09228 0.09494 0.09969 0.10144 Eigenvalues --- 0.10885 0.11793 0.13000 0.13579 0.16347 Eigenvalues --- 0.17415 0.17805 0.18327 0.18542 0.18759 Eigenvalues --- 0.18967 0.19573 0.19922 0.20055 0.20276 Eigenvalues --- 0.20684 0.21817 0.22012 0.23005 0.23275 Eigenvalues --- 0.24268 0.24565 0.27003 0.28420 0.29489 Eigenvalues --- 0.29977 0.30211 0.30399 0.30753 0.31237 Eigenvalues --- 0.31692 0.31771 0.32058 0.32506 0.32729 Eigenvalues --- 0.33171 0.33332 0.33429 0.33733 0.33936 Eigenvalues --- 0.34126 0.34212 0.34780 0.35123 0.35189 Eigenvalues --- 0.35681 0.36398 0.36581 0.37466 0.37619 Eigenvalues --- 0.38192 0.38397 0.38413 0.38428 0.38468 Eigenvalues --- 0.38502 0.38529 0.38567 0.38626 0.38642 Eigenvalues --- 0.38701 0.38871 0.39138 0.39290 0.39426 Eigenvalues --- 0.39577 0.39928 0.40214 0.40626 0.40822 Eigenvalues --- 0.41177 0.41257 0.41308 0.41350 0.41608 Eigenvalues --- 0.43472 0.44807 0.46966 0.47280 0.49143 Eigenvalues --- 0.51212 0.51789 0.54072 0.56287 0.58150 Eigenvalues --- 0.61627 0.68625 0.74269 0.78934 0.83950 Eigenvalues --- 1.15687 2.15762 3.50412 24.157761000.00000 RFO step: Lambda=-6.17766353D-04. Quartic linear search produced a step of 0.30840. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57403 0.00052 -0.00012 -0.00030 -0.00042 2.57361 r2 2.54374 -0.00030 0.00030 0.00029 0.00059 2.54433 r3 2.54698 -0.00051 0.00003 -0.00114 -0.00111 2.54586 r4 2.57185 -0.00021 0.00011 0.00065 0.00076 2.57261 r5 2.65487 0.00043 0.00006 0.00156 0.00162 2.65649 r6 2.80989 0.00152 -0.00172 0.00420 0.00248 2.81238 r7 3.68412 -0.00065 -0.00337 -0.00421 -0.00758 3.67654 r8 3.55817 0.00026 -0.00045 0.00132 0.00087 3.55905 r9 3.54766 -0.00004 -0.00019 0.00076 0.00057 3.54824 r10 3.55562 0.00016 0.00021 0.00035 0.00056 3.55618 r11 3.66376 -0.00136 0.00038 0.00294 0.00333 3.66709 r12 3.55020 -0.00005 -0.00025 -0.00013 -0.00038 3.54982 r13 3.56225 -0.00010 -0.00061 0.00145 0.00084 3.56309 r14 3.55946 -0.00027 -0.00059 -0.00029 -0.00088 3.55858 r15 2.82403 0.00004 0.00006 0.00011 0.00017 2.82420 r16 2.01792 -0.00015 0.00040 -0.00045 -0.00005 2.01787 r17 2.01982 0.00000 0.00001 0.00015 0.00016 2.01998 r18 2.02086 0.00002 0.00000 -0.00011 -0.00011 2.02075 r19 2.02081 -0.00042 0.00043 -0.00134 -0.00091 2.01989 r20 2.06571 0.00059 0.00086 -0.00115 -0.00029 2.06542 r21 2.05631 -0.00003 -0.00009 -0.00013 -0.00022 2.05609 r22 2.05574 -0.00016 0.00027 -0.00026 0.00001 2.05575 r23 2.05651 -0.00003 -0.00002 0.00005 0.00003 2.05653 r24 2.05717 0.00000 0.00001 -0.00042 -0.00041 2.05677 r25 2.05429 0.00004 0.00005 0.00012 0.00018 2.05447 r26 2.05233 0.00046 -0.00005 0.00105 0.00100 2.05333 r27 2.05739 -0.00004 -0.00003 0.00021 0.00018 2.05757 r28 2.05317 0.00047 0.00030 -0.00057 -0.00027 2.05291 r29 2.05406 -0.00022 -0.00009 0.00004 -0.00005 2.05401 r30 2.05722 -0.00004 0.00004 -0.00021 -0.00017 2.05704 r31 2.05021 0.00030 0.00005 0.00032 0.00037 2.05059 r32 2.05626 0.00008 0.00000 -0.00003 -0.00003 2.05622 r33 2.05638 -0.00005 -0.00007 -0.00012 -0.00018 2.05620 r34 2.05652 0.00009 -0.00001 0.00014 0.00012 2.05664 r35 2.05423 0.00008 0.00030 -0.00036 -0.00006 2.05418 r36 2.05562 -0.00004 0.00020 0.00004 0.00023 2.05586 r37 2.05319 0.00063 0.00003 0.00031 0.00033 2.05352 r38 2.05723 0.00005 0.00000 -0.00019 -0.00019 2.05704 r39 2.03873 -0.00001 0.00001 -0.00029 -0.00027 2.03846 r40 2.04024 0.00001 0.00006 0.00001 0.00007 2.04030 r41 2.03695 -0.00001 -0.00006 0.00022 0.00016 2.03711 a1 2.12111 0.00070 -0.00018 0.00007 -0.00011 2.12100 a2 2.08692 -0.00033 0.00031 -0.00055 -0.00024 2.08669 a3 2.11882 -0.00051 -0.00005 0.00056 0.00051 2.11933 a4 2.10395 0.00155 -0.00042 0.00063 0.00022 2.10417 a5 2.13544 -0.00128 -0.00235 -0.00001 -0.00236 2.13308 a6 1.89342 0.01316 0.00262 0.02282 0.02543 1.91885 a7 1.84944 0.00207 -0.00455 0.00714 0.00260 1.85203 a8 1.92482 -0.00224 0.00070 -0.01530 -0.01459 1.91023 a9 1.94026 0.00131 0.00010 0.01446 0.01457 1.95482 a10 2.00200 -0.00099 -0.00485 -0.00555 -0.01040 1.99161 a11 1.87671 -0.00166 -0.00049 -0.00077 -0.00125 1.87545 a12 1.87803 -0.00107 -0.00381 0.01285 0.00904 1.88706 a13 1.97186 -0.00333 0.00039 -0.00920 -0.00880 1.96305 a14 2.10719 0.00012 -0.00019 -0.00217 -0.00236 2.10483 a15 2.07572 -0.00002 0.00111 -0.00121 -0.00010 2.07563 a16 2.12490 0.00004 0.00028 0.00030 0.00058 2.12548 a17 2.03539 -0.00004 -0.00002 0.00036 0.00034 2.03573 a18 2.07927 -0.00032 0.00058 -0.00204 -0.00146 2.07780 a19 1.87456 -0.00223 -0.00286 0.00278 -0.00008 1.87448 a20 1.92574 -0.00008 0.00187 0.00077 0.00263 1.92837 a21 1.95683 0.00059 -0.00198 0.00177 -0.00020 1.95663 a22 1.95307 -0.00011 -0.00033 -0.00156 -0.00189 1.95118 a23 1.90212 0.00040 0.00042 0.00390 0.00433 1.90644 a24 1.95943 0.00002 0.00007 0.00174 0.00181 1.96124 a25 1.97245 -0.00060 -0.00057 -0.00466 -0.00523 1.96721 a26 1.90254 0.00001 0.00085 -0.00643 -0.00558 1.89696 a27 1.97480 -0.00066 -0.00098 0.00440 0.00342 1.97822 a28 1.95908 0.00056 0.00016 0.00165 0.00180 1.96089 a29 1.90903 -0.00002 -0.00021 0.00247 0.00227 1.91130 a30 1.97974 -0.00056 -0.00032 -0.00297 -0.00329 1.97646 a31 1.94834 0.00032 0.00059 0.00018 0.00077 1.94912 a32 1.91864 -0.00014 0.00110 -0.00256 -0.00146 1.91718 a33 1.94311 0.00035 0.00054 0.00343 0.00397 1.94707 a34 1.97361 -0.00048 -0.00225 -0.00020 -0.00245 1.97115 a35 1.98040 -0.00079 -0.00142 -0.00580 -0.00722 1.97318 a36 1.96496 -0.00056 -0.00230 0.00378 0.00148 1.96645 a37 1.90065 0.00071 0.00257 0.00210 0.00467 1.90532 a38 1.90262 -0.00004 -0.00013 -0.00065 -0.00078 1.90184 a39 1.90593 0.00000 0.00028 0.00004 0.00032 1.90625 a40 1.89982 0.00002 -0.00014 0.00052 0.00039 1.90021 d1 -0.00299 0.00173 -0.00046 0.00209 0.00163 -0.00136 d2 0.00378 0.00051 0.00113 -0.00150 -0.00037 0.00340 d3 -0.00104 0.00139 -0.00229 0.00014 -0.00216 -0.00319 d4 3.13849 0.00053 -0.00184 -0.00507 -0.00692 3.13158 d6 5.19745 -0.00022 0.01206 0.02902 0.04108 5.23854 d7 3.12287 -0.00048 0.01079 0.03350 0.04429 3.16717 d8 0.97890 0.00246 0.01066 0.03561 0.04628 1.02517 d10 2.65686 0.00107 -0.00655 -0.03522 -0.04177 2.61509 d11 0.61535 -0.00101 -0.00668 -0.04248 -0.04916 0.56619 d12 4.78460 -0.00051 -0.00426 -0.04224 -0.04650 4.73810 d13 3.16045 0.00009 -0.00095 0.00434 0.00339 3.16384 d14 3.14057 0.00037 -0.00046 0.00136 0.00090 3.14147 d15 3.13676 0.00007 -0.00153 0.00115 -0.00038 3.13638 d16 3.14368 -0.00004 0.00199 -0.00118 0.00082 3.14450 d17 3.14364 -0.00055 0.00292 -0.00356 -0.00064 3.14300 d18 9.28339 0.00273 0.04857 -0.00817 0.04040 9.32379 d19 3.19205 -0.00025 -0.00364 -0.02826 -0.03190 3.16015 d20 1.10822 0.00028 -0.00495 -0.02822 -0.03316 1.07506 d21 5.27129 -0.00012 -0.00255 -0.02728 -0.02983 5.24146 d22 3.01243 0.00017 0.00462 -0.02254 -0.01792 2.99451 d23 0.94378 -0.00005 0.00429 -0.02731 -0.02302 0.92076 d24 5.08935 0.00038 0.00477 -0.02395 -0.01918 5.07017 d25 3.08776 0.00001 0.00325 -0.04040 -0.03715 3.05061 d26 1.01340 0.00008 0.00353 -0.03847 -0.03494 0.97846 d27 5.15156 -0.00050 0.00396 -0.04657 -0.04261 5.10895 d28 3.26250 -0.00005 -0.00129 -0.02386 -0.02515 3.23736 d29 1.17487 -0.00014 -0.00095 -0.02332 -0.02427 1.15060 d30 5.32614 0.00011 -0.00124 -0.02033 -0.02157 5.30457 d31 3.04159 -0.00006 -0.00205 -0.02052 -0.02256 3.01902 d32 0.97135 0.00005 -0.00319 -0.02029 -0.02348 0.94788 d33 5.13139 -0.00018 -0.00247 -0.02421 -0.02668 5.10471 d34 1.07138 0.00011 0.00075 0.00356 0.00431 1.07569 d35 -1.07101 0.00019 0.00197 0.00618 0.00815 -1.06286 d36 3.14299 0.00023 0.00153 0.00216 0.00369 3.14668 d37 -2.37047 0.00005 0.00333 -0.05425 -0.05092 -2.42138 d38 1.80475 0.00004 0.00367 -0.05330 -0.04963 1.75512 d39 -0.29026 0.00000 0.00362 -0.05554 -0.05192 -0.34218 d5 11.19797 0.00900 0.04618 0.00732 0.05350 11.25147 d9 7.33038 -0.01191 0.00000 0.00000 0.00000 7.33038 Item Value Threshold Converged? Maximum Force 0.013157 0.002500 NO RMS Force 0.001653 0.001667 YES Maximum Displacement 0.053503 0.010000 NO RMS Displacement 0.017865 0.006667 NO Predicted change in Energy=-6.017439D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.361895( 1) 3 3 N 2 1.346400( 2) 1 121.524( 42) 4 4 C 3 1.347214( 3) 2 119.558( 43) 1 -0.078( 82) 0 5 5 C 4 1.361368( 4) 3 121.429( 44) 2 0.195( 83) 0 6 6 C 1 1.405755( 5) 2 120.560( 45) 3 -0.183( 84) 0 7 7 C 6 1.488246( 6) 1 122.216( 46) 2 179.426( 85) 0 8 8 Si 7 1.945540( 7) 6 109.942( 47) 1 644.662( 86) 0 9 9 C 8 1.883367( 8) 7 106.114( 48) 6 300.146( 87) 0 10 10 C 8 1.877646( 9) 7 109.448( 49) 6 181.465( 88) 0 11 11 C 8 1.881847( 10) 7 112.003( 50) 6 58.738( 89) 0 12 12 Si 7 1.940540( 11) 6 114.111( 51) 1 420.000( 90) 0 13 13 C 12 1.878483( 12) 7 107.456( 52) 6 149.834( 91) 0 14 14 C 12 1.885505( 13) 7 108.121( 53) 6 32.440( 92) 0 15 15 C 12 1.883119( 14) 7 112.475( 54) 6 271.473( 93) 0 16 16 C 3 1.494502( 15) 2 120.598( 55) 1 181.275( 94) 0 17 17 H 1 1.067811( 16) 2 118.925( 56) 3 179.993( 95) 0 18 18 H 2 1.068927( 17) 1 121.781( 57) 6 179.701( 96) 0 19 19 H 4 1.069334( 18) 3 116.639( 58) 2 180.167( 97) 0 20 20 H 5 1.068882( 19) 4 119.049( 59) 3 180.080( 98) 0 21 21 H 7 1.092974( 20) 6 107.400( 60) 1 534.214( 99) 0 22 22 H 9 1.088037( 21) 8 110.487( 61) 7 181.063(100) 0 23 23 H 9 1.087857( 22) 8 112.107( 62) 7 61.596(101) 0 24 24 H 9 1.088271( 23) 8 111.794( 63) 7 300.313(102) 0 25 25 H 10 1.088394( 24) 8 109.231( 64) 7 171.573(103) 0 26 26 H 10 1.087177( 25) 8 112.371( 65) 7 52.756(104) 0 27 27 H 10 1.086574( 26) 8 112.713( 66) 7 290.499(105) 0 28 28 H 11 1.088820( 27) 8 108.688( 67) 7 174.787(106) 0 29 29 H 11 1.086352( 28) 8 113.344( 68) 7 56.062(107) 0 30 30 H 11 1.086933( 29) 8 112.350( 69) 7 292.721(108) 0 31 31 H 13 1.088541( 30) 12 109.509( 70) 7 185.487(109) 0 32 32 H 13 1.085125( 31) 12 113.243( 71) 7 65.925(110) 0 33 33 H 13 1.088107( 32) 12 111.676( 72) 7 303.930(111) 0 34 34 H 14 1.088092( 33) 12 109.847( 73) 7 172.977(112) 0 35 35 H 14 1.088328( 34) 12 111.559( 74) 7 54.309(113) 0 36 36 H 14 1.087024( 35) 12 112.939( 75) 7 292.478(114) 0 37 37 H 15 1.087913( 36) 12 113.055( 76) 7 61.633(115) 0 38 38 H 15 1.086677( 37) 12 112.669( 77) 7 -60.897(116) 0 39 39 H 15 1.088541( 38) 12 109.167( 78) 7 180.291(117) 0 40 40 H 16 1.078706( 39) 3 108.967( 79) 2 -138.735(118) 0 41 41 H 16 1.079681( 40) 3 109.220( 80) 2 100.561(119) 0 42 42 H 16 1.077994( 41) 3 108.874( 81) 2 -19.605(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.361895 3 7 0 1.147694 0.000000 2.065877 4 6 0 2.326935 -0.001596 1.414438 5 6 0 2.386591 0.000733 0.054380 6 6 0 1.210487 0.003866 -0.714741 7 6 0 1.253580 -0.008605 -2.202311 8 14 0 0.824750 -1.787316 -2.863685 9 6 0 2.125175 -2.941620 -2.140118 10 6 0 0.926895 -1.798622 -4.738516 11 6 0 -0.876308 -2.359017 -2.297197 12 14 0 0.378604 1.511031 -3.033467 13 6 0 1.262089 1.851956 -4.655788 14 6 0 0.589142 3.001881 -1.898493 15 6 0 -1.455003 1.208297 -3.337401 16 6 0 1.123687 -0.028619 3.559912 17 1 0 -0.934608 -0.000117 -0.516457 18 1 0 -0.908659 0.001834 1.924870 19 1 0 3.208787 -0.004300 2.019255 20 1 0 3.342848 -0.001964 -0.423190 21 1 0 2.299349 0.102654 -2.499936 22 1 0 1.962065 -3.961391 -2.482590 23 1 0 2.097087 -2.959638 -1.052773 24 1 0 3.131022 -2.657966 -2.443672 25 1 0 0.834726 -2.822355 -5.096395 26 1 0 1.876392 -1.414961 -5.103499 27 1 0 0.131638 -1.224032 -5.205481 28 1 0 -1.098921 -3.313988 -2.770488 29 1 0 -1.674242 -1.675568 -2.573529 30 1 0 -0.920918 -2.523054 -1.223640 31 1 0 0.860829 2.758834 -5.104657 32 1 0 1.144686 1.055164 -5.382998 33 1 0 2.327792 2.013429 -4.506856 34 1 0 0.218013 3.897542 -2.392456 35 1 0 1.636203 3.177722 -1.659326 36 1 0 0.043616 2.902926 -0.963490 37 1 0 -2.015465 1.033282 -2.421538 38 1 0 -1.636163 0.368799 -4.003201 39 1 0 -1.889428 2.088627 -3.807737 40 1 0 1.876883 0.646007 3.935655 41 1 0 1.316453 -1.035294 3.899263 42 1 0 0.153395 0.295999 3.899363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361895 0.000000 3 N 2.363271 1.346400 0.000000 4 C 2.723098 2.327529 1.347214 0.000000 5 C 2.387210 2.721288 2.362411 1.361368 0.000000 6 C 1.405755 2.403687 2.781330 2.404141 1.405268 7 C 2.534109 3.778240 4.269510 3.772667 2.525164 8 Si 3.474968 4.661570 5.253511 4.873161 3.761858 9 C 4.213027 5.043172 5.224843 4.617285 3.679891 10 C 5.152447 6.427223 7.041560 6.561118 5.323556 11 C 3.407344 4.440927 5.357048 5.440077 4.663137 12 Si 3.410055 4.663235 5.373828 5.086049 3.980931 13 C 5.167104 6.421457 6.973063 6.435619 5.184323 14 C 3.600369 4.470851 5.003949 4.797532 4.006423 15 C 3.836048 5.065609 6.117960 6.192485 5.265001 16 C 3.733158 2.468759 1.494502 2.459998 3.726196 17 H 1.067811 2.098022 3.317293 3.790253 3.369899 18 H 2.128565 1.068927 2.061182 3.275609 3.789116 19 H 3.791270 3.275432 2.061625 1.069334 2.129969 20 H 3.369529 3.789613 3.318759 2.099752 1.068882 21 H 3.398121 4.495696 4.709936 3.915859 2.557837 22 H 5.070066 5.858530 6.086409 5.567759 4.723861 23 H 3.776978 4.357505 4.403042 3.858753 3.173862 24 H 4.779081 5.599145 5.597715 4.752670 3.723322 25 H 5.885210 7.097321 7.704660 7.250816 6.075245 26 H 5.618600 6.879265 7.343914 6.684617 5.372915 27 H 5.349076 6.681767 7.443338 7.080749 5.852436 28 H 4.457101 5.409873 6.278553 6.342085 5.578176 29 H 3.497666 4.593275 5.682864 5.891985 5.119205 30 H 2.951472 3.728120 4.633129 4.885259 4.352293 31 H 5.865979 7.082971 7.688304 7.229664 6.045720 32 H 5.603601 6.922229 7.523239 6.979942 5.676198 33 H 5.457496 6.626820 6.974765 6.254762 4.985908 34 H 4.578451 5.416042 5.994320 5.843224 5.086733 35 H 3.940614 4.680048 4.920742 4.475846 3.686886 36 H 3.058953 3.719717 4.338552 4.393670 3.866305 37 H 3.315662 4.409550 5.586603 5.885755 5.155038 38 H 4.340353 5.621147 6.687270 6.722660 5.725555 39 H 4.736155 5.887053 6.934394 7.029784 6.128588 40 H 4.407879 3.250270 2.108343 2.641680 3.967427 41 H 4.243717 3.040250 2.112254 2.874711 4.123308 42 H 3.913589 2.559276 2.106636 3.314768 4.456258 6 7 8 9 10 6 C 0.000000 7 C 1.488246 0.000000 8 Si 2.824019 1.945540 0.000000 9 C 3.397681 3.060413 1.883367 0.000000 10 C 4.418162 3.121414 1.877646 3.081233 0.000000 11 C 3.527335 3.173305 1.881847 3.061535 3.086361 12 Si 2.887917 1.940540 3.332711 4.865663 3.763193 13 C 4.353153 3.079173 4.080097 5.481960 3.666868 14 C 3.282595 3.097872 4.891168 6.143532 5.587902 15 C 3.928592 3.178946 3.794124 5.610078 4.083886 16 C 4.275658 5.763721 6.666707 6.479112 8.487376 17 H 2.154243 2.762307 3.434953 4.544335 4.952333 18 H 3.385016 4.659293 5.397779 5.864485 7.142242 19 H 3.386445 4.652362 5.718906 5.206001 7.354869 20 H 2.152209 2.744150 3.935012 3.615542 5.261830 21 H 2.093394 1.092974 2.424612 3.070409 3.241871 22 H 4.406066 4.025547 2.483007 1.088037 3.292165 23 H 3.111701 3.277429 2.504513 1.087857 4.037575 24 H 3.709853 3.256097 2.500667 1.088271 3.295901 25 H 5.227582 4.058122 2.460976 3.227857 1.088394 26 H 4.660225 3.283691 2.502273 3.342785 1.087177 27 H 4.778953 3.428564 2.506332 4.039895 1.086574 28 H 4.535153 4.096663 2.457626 3.306179 3.205214 29 H 3.820635 3.389500 2.518261 4.028188 3.386477 30 H 3.344725 3.465356 2.505676 3.208397 4.036529 31 H 5.194561 4.029464 5.068603 6.548453 4.572618 32 H 4.785622 3.355627 3.811691 5.239457 2.933749 33 H 4.434732 3.248612 4.405089 5.494999 4.067913 34 H 4.354359 4.045558 5.736532 7.104582 6.201033 35 H 3.338687 3.254828 5.173059 6.157645 5.894788 36 H 3.134966 3.387580 5.120477 6.314749 6.093896 37 H 3.792046 3.438057 4.027168 5.746646 4.695269 38 H 4.364694 3.425821 3.464595 5.345803 3.436228 39 H 4.849982 4.105395 4.825032 6.648411 4.889656 40 H 4.741584 6.204164 7.297881 7.060292 9.062005 41 H 4.730763 6.187669 6.822373 6.384530 8.680187 42 H 4.742652 6.207545 7.108427 7.130597 8.921811 11 12 13 14 15 11 C 0.000000 12 Si 4.134510 0.000000 13 C 5.279014 1.878483 0.000000 14 C 5.571871 1.885505 3.062330 0.000000 15 C 3.760671 1.883119 3.087884 3.076675 0.000000 16 C 6.613355 6.811631 8.429320 6.266088 7.466762 17 H 2.956154 3.216121 5.038820 3.639207 3.112684 18 H 4.837408 5.340396 7.172179 5.085450 5.426375 19 H 6.392531 5.986332 7.196632 5.590028 7.205213 20 H 5.183520 4.229591 5.067688 4.333878 5.742537 21 H 4.023149 2.440787 2.963724 3.419366 4.002369 22 H 3.264710 5.723479 6.245619 7.121324 6.255616 23 H 3.278783 5.182974 6.068803 6.207162 5.933680 24 H 4.021135 5.030328 5.359642 6.228343 6.064518 25 H 3.313281 4.820991 4.714441 6.648957 4.958132 26 H 4.042763 3.884563 3.354185 5.606922 4.593341 27 H 3.280588 3.501315 3.322918 5.385521 3.453025 28 H 1.088820 5.053023 5.984622 6.595463 4.571569 29 H 1.086352 3.818394 5.039967 5.239954 2.991362 30 H 1.086933 4.608478 5.973765 5.767202 4.321598 31 H 6.090310 2.465640 1.088541 3.226821 3.300065 32 H 5.026253 2.512965 1.085125 4.029903 3.311540 33 H 5.853814 2.494517 1.088107 3.286868 4.040470 34 H 6.352255 2.476312 3.224468 1.088092 3.305139 35 H 6.113515 2.499535 3.297938 1.088328 4.031144 36 H 5.505732 2.516822 4.027689 1.087024 3.279189 37 H 3.580619 2.516797 4.050242 3.306499 1.087913 38 H 3.305875 2.510849 3.320465 4.039171 1.086677 39 H 4.805173 2.465174 3.272195 3.259227 1.088541 40 H 7.447058 7.180652 8.697423 6.422282 8.019662 41 H 6.704965 7.444869 9.029289 7.102235 8.067464 42 H 6.819586 7.042099 8.765889 6.413019 7.469270 16 17 18 19 20 16 C 0.000000 17 H 4.566637 0.000000 18 H 2.608585 2.441466 0.000000 19 H 2.592654 4.857734 4.118532 0.000000 20 H 4.559659 4.278473 4.856821 2.446123 0.000000 21 H 6.174234 3.795159 5.466296 4.611031 2.326522 22 H 7.258195 5.286595 6.585887 6.122050 4.671697 23 H 5.551147 4.270548 5.164415 4.405366 3.270494 24 H 6.854625 5.225675 6.517493 5.192852 3.343885 25 H 9.100556 5.663162 7.766183 8.013120 6.007007 26 H 8.805862 5.562775 7.691670 7.382335 5.104150 27 H 8.901982 4.962036 7.309369 7.946912 5.888601 28 H 7.470448 4.011159 5.751283 7.242377 6.017360 29 H 6.939737 2.754223 4.861624 6.908747 5.709300 30 H 5.769314 2.620211 4.035879 5.823655 5.017601 31 H 9.105698 5.646856 7.755410 7.993619 5.974827 32 H 9.008366 5.396323 7.663593 7.757340 5.527126 33 H 8.407888 5.533616 7.475843 6.887490 4.665670 34 H 7.187884 4.476567 5.923279 6.605475 5.371103 35 H 6.146848 4.244276 5.423011 5.111775 3.814586 36 H 5.497425 3.095871 4.203069 5.231352 4.428910 37 H 6.838103 2.421879 4.602192 6.934697 5.811768 38 H 8.060732 3.575705 5.983808 7.738393 6.143655 39 H 8.236738 4.013360 6.178949 8.020348 6.572857 40 H 1.078706 5.305022 3.495347 2.422696 4.644185 41 H 1.079681 5.063343 3.150393 2.859774 4.884429 42 H 1.077994 4.557511 2.261219 3.600056 5.380136 21 22 23 24 25 21 H 0.000000 22 H 4.078054 0.000000 23 H 3.393055 1.751033 0.000000 24 H 2.883725 1.751254 1.759155 0.000000 25 H 4.176410 3.065987 4.238312 3.512399 0.000000 26 H 3.043122 3.655245 4.340866 3.192780 1.750965 27 H 3.712013 4.272907 4.911243 4.322044 1.749533 28 H 4.826477 3.141919 3.645625 4.292971 3.064399 29 H 4.353954 4.296043 4.264325 4.906377 3.738301 30 H 4.346653 3.459098 3.054204 4.233781 4.262640 31 H 3.988635 7.297217 7.116672 6.447972 5.581256 32 H 3.248472 5.852034 5.981350 5.135417 3.900432 33 H 2.771209 6.319010 6.059316 5.169511 5.095254 34 H 4.329514 8.050632 7.235095 7.173768 7.269707 35 H 3.256137 7.193808 6.184457 6.074943 6.961087 36 H 3.910310 7.287452 6.212437 6.530432 7.105322 37 H 4.414729 6.385235 5.893218 6.333414 5.490390 38 H 4.221243 5.831813 5.806951 5.858284 4.181366 39 H 4.816668 7.293335 6.997651 7.042425 5.761892 40 H 6.472290 7.901217 6.159024 7.292799 9.731062 41 H 6.573489 7.050312 5.369837 6.794008 9.184090 42 H 6.752298 7.882003 6.237047 7.604359 9.545261 26 27 28 29 30 26 H 0.000000 27 H 1.758130 0.000000 28 H 4.231044 3.436769 0.000000 29 H 4.367570 3.223703 1.747629 0.000000 30 H 4.909799 4.318609 1.746425 1.762932 0.000000 31 H 4.295572 4.050322 6.794713 5.700624 6.792293 32 H 2.591337 2.500503 5.563135 4.826631 5.862646 33 H 3.509074 3.973956 6.568006 5.776048 6.474048 34 H 6.190531 5.843894 7.340531 5.888376 6.624752 35 H 5.745673 5.849305 7.131471 5.945523 6.263189 36 H 6.256428 5.918954 6.574241 5.148385 5.517179 37 H 5.322909 4.178021 4.456520 2.734484 3.909030 38 H 4.090293 2.666028 3.920603 2.494965 4.074352 39 H 5.304294 4.124574 5.557790 3.967208 5.374306 40 H 9.271133 9.492276 8.337225 7.769793 6.670005 41 H 9.028145 9.183451 7.450641 7.158997 5.784755 42 H 9.324572 9.230881 7.686821 7.008971 5.945281 31 32 33 34 35 31 H 0.000000 32 H 1.749440 0.000000 33 H 1.750707 1.756598 0.000000 34 H 3.010964 4.228615 3.531535 0.000000 35 H 3.556259 4.314229 3.153141 1.751253 0.000000 36 H 4.223489 4.915143 4.308609 1.749748 1.759556 37 H 4.295314 4.330967 4.916616 3.632252 4.302821 38 H 3.627732 3.179317 4.321043 4.299360 4.908378 39 H 3.113694 3.571462 4.275438 3.117131 4.269880 40 H 9.339360 9.356325 8.564412 7.305431 6.145838 41 H 9.781287 9.516296 8.998909 8.070017 6.982095 42 H 9.361538 9.365960 8.851107 7.249985 6.434444 36 37 38 39 40 36 H 0.000000 37 H 3.140268 0.000000 38 H 4.299221 1.757005 0.000000 39 H 3.534046 1.746765 1.749331 0.000000 40 H 5.697032 7.464198 8.685838 8.730772 0.000000 41 H 6.385614 7.438629 8.552096 8.912598 1.772619 42 H 5.518647 6.723193 8.102984 8.172273 1.759043 41 42 41 H 0.000000 42 H 1.767779 0.000000 Interatomic angles: C1-C2-N3=121.5245 C2-N3-C4=119.5583 N3-C4-C5=121.4286 C2-C1-C6=120.5599 C1-C6-C7=122.2164 C6-C7-Si8=109.942 C7-Si8-C9=106.1136 C7-Si8-C10=109.4478 C9-Si8-C10=110.0207 C7-Si8-C11=112.0031 C9-Si8-C11=108.8019 C10-Si8-C11=110.3602 C6-C7-Si12=114.1106 Si8-C7-Si12=118.0968 C7-Si12-C13=107.4555 C7-Si12-C14=108.1208 C13-Si12-C14=108.8955 C7-Si12-C15=112.4746 C13-Si12-C15=110.3491 C14-Si12-C15=109.4505 C2-N3-C16=120.5977 C4-N3-C16=119.8303 C2-C1-H17=118.9247 C6-C1-H17=120.5151 C1-C2-H18=121.781 N3-C2-H18=116.6945 N3-C4-H19=116.6386 C5-C4-H19=121.9328 C4-C5-H20=119.0494 C6-C7-H21=107.3997 Si8-C7-H21=102.204 Si12-C7-H21=103.5958 Si8-C9-H22=110.4874 Si8-C9-H23=112.1066 H22-C9-H23=107.1707 Si8-C9-H24=111.7941 H22-C9-H24=107.1607 H23-C9-H24=107.8774 Si8-C10-H25=109.231 Si8-C10-H26=112.3708 H25-C10-H26=107.1877 Si8-C10-H27=112.713 H25-C10-H27=107.1037 H26-C10-H27=107.9577 Si8-C11-H28=108.6879 Si8-C11-H29=113.3437 H28-C11-H29=106.9204 Si8-C11-H30=112.3505 H28-C11-H30=106.7728 H29-C11-H30=108.4234 Si12-C13-H31=109.5092 Si12-C13-H32=113.2426 H31-C13-H32=107.1884 Si12-C13-H33=111.6761 H31-C13-H33=107.088 H32-C13-H33=107.858 Si12-C14-H34=109.8466 Si12-C14-H35=111.559 H34-C14-H35=107.1526 Si12-C14-H36=112.9388 H34-C14-H36=107.1122 H35-C14-H36=107.9694 Si12-C15-H37=113.055 Si12-C15-H38=112.6692 H37-C15-H38=107.7963 Si12-C15-H39=109.1669 H37-C15-H39=106.7532 H38-C15-H39=107.0679 N3-C16-H40=108.9672 N3-C16-H41=109.2199 H40-C16-H41=110.4243 N3-C16-H42=108.8738 H40-C16-H42=109.297 H41-C16-H42=110.0292 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.383150 -0.245276 0.930270 2 6 0 -2.734026 -0.275004 1.100593 3 7 0 -3.577986 -0.117733 0.063391 4 6 0 -3.081501 0.075447 -1.174013 5 6 0 -1.740013 0.111807 -1.402950 6 6 0 -0.827827 -0.051412 -0.346515 7 6 0 0.642204 -0.000133 -0.572911 8 14 0 1.348052 1.707843 0.035138 9 6 0 0.462290 3.028553 -0.973934 10 6 0 3.194719 1.775308 -0.297764 11 6 0 1.000579 2.004660 1.860654 12 14 0 1.581629 -1.615584 -0.049943 13 6 0 3.079567 -1.784239 -1.170853 14 6 0 0.432975 -3.082217 -0.340992 15 6 0 2.115055 -1.585547 1.755795 16 6 0 -5.056959 -0.125670 0.278126 17 1 0 -0.752245 -0.374472 1.782025 18 1 0 -3.177107 -0.425787 2.061607 19 1 0 -3.793362 0.197568 -1.962565 20 1 0 -1.387690 0.268739 -2.399819 21 1 0 0.804972 0.053705 -1.652355 22 1 0 0.820054 4.019416 -0.701865 23 1 0 -0.612738 3.018402 -0.807671 24 1 0 0.636453 2.906123 -2.041179 25 1 0 3.558750 2.781094 -0.096574 26 1 0 3.437225 1.546896 -1.332642 27 1 0 3.760333 1.097964 0.336214 28 1 0 1.495823 2.925380 2.164854 29 1 0 1.377724 1.215158 2.504555 30 1 0 -0.059054 2.136646 2.063584 31 1 0 3.578083 -2.731141 -0.971401 32 1 0 3.813731 -0.998491 -1.025601 33 1 0 2.796991 -1.786782 -2.221624 34 1 0 0.972367 -4.012515 -0.175017 35 1 0 0.063298 -3.103734 -1.364385 36 1 0 -0.425476 -3.086881 0.325837 37 1 0 1.277287 -1.516863 2.446433 38 1 0 2.796289 -0.768520 1.977727 39 1 0 2.639006 -2.510728 1.989113 40 1 0 -5.523516 -0.687363 -0.515871 41 1 0 -5.420638 0.890897 0.284561 42 1 0 -5.269666 -0.599879 1.222559 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5604097 0.3060632 0.2456127 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1428.4628140386 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.68108587 A.U. after 12 cycles Convg = 0.8453D-08 -V/T = 2.0050 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000072593 0.000540719 -0.000049770 2 6 0.000033615 0.000089842 -0.000012023 3 7 -0.000429085 0.000066881 0.000074319 4 6 0.000087034 0.000064210 -0.000155827 5 6 0.000032990 0.000139156 0.000065964 6 6 -0.000747895 -0.000291695 -0.000123706 7 6 0.000763198 -0.000794215 0.000064671 8 14 0.000294299 -0.000216953 0.000065360 9 6 0.000193399 -0.000071132 -0.000121698 10 6 -0.000274410 0.000170939 -0.000055268 11 6 -0.000210842 0.000127336 -0.000164662 12 14 -0.000107745 0.000524380 0.000289155 13 6 0.000002994 -0.000061730 -0.000129903 14 6 0.000001349 -0.000228887 0.000101081 15 6 -0.000093895 0.000042102 0.000228279 16 6 0.000226444 -0.000052401 -0.000003945 17 1 0.000042829 0.000051727 0.000104113 18 1 0.000014936 -0.000039452 -0.000042014 19 1 0.000017890 0.000056382 0.000030144 20 1 0.000013105 0.000194369 -0.000006063 21 1 -0.000079090 0.000356805 -0.000050061 22 1 -0.000062870 0.000009814 -0.000074461 23 1 -0.000011087 -0.000234022 -0.000063711 24 1 -0.000019054 -0.000054868 -0.000033545 25 1 -0.000024419 -0.000037690 0.000016805 26 1 0.000022861 -0.000076117 0.000113638 27 1 0.000069211 0.000061233 -0.000122917 28 1 0.000001122 -0.000086401 0.000048956 29 1 0.000134785 -0.000258811 0.000177856 30 1 -0.000067981 0.000056536 0.000022366 31 1 0.000035774 0.000030977 0.000029003 32 1 0.000039905 -0.000065644 -0.000006920 33 1 0.000013045 0.000004253 0.000011750 34 1 -0.000041639 -0.000009810 -0.000134011 35 1 -0.000068736 -0.000034473 0.000035483 36 1 0.000044644 -0.000079693 0.000082343 37 1 -0.000009050 0.000044323 -0.000088253 38 1 0.000058070 0.000094661 -0.000082952 39 1 0.000039555 -0.000029666 -0.000041775 40 1 -0.000007189 0.000040780 0.000034452 41 1 -0.000021689 -0.000010479 -0.000004836 42 1 0.000021030 -0.000033283 -0.000027416 ------------------------------------------------------------------- Cartesian Forces: Max 0.000794215 RMS 0.000176909 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000047( 1) 3 N 2 -0.000047( 2) 1 -0.000225( 42) 4 C 3 0.000163( 3) 2 0.000196( 43) 1 0.002084( 82) 0 5 C 4 -0.000057( 4) 3 0.000123( 44) 2 0.000716( 83) 0 6 C 1 -0.000089( 5) 2 -0.000283( 45) 3 0.002498( 84) 0 7 C 6 -0.000091( 6) 1 0.000453( 46) 2 0.001421( 85) 0 8 Si 7 0.000613( 7) 6 0.001435( 47) 1 -0.000007( 86) 0 9 C 8 0.000171( 8) 7 0.001812( 48) 6 -0.000932( 87) 0 10 C 8 0.000036( 9) 7 -0.000209( 49) 6 -0.000223( 88) 0 11 C 8 0.000204( 10) 7 0.000360( 50) 6 -0.000360( 89) 0 12 Si 7 0.000094( 11) 6 -0.001684( 51) 1 0.000806( 90) 0 13 C 12 0.000109( 12) 7 -0.000447( 52) 6 0.000089( 91) 0 14 C 12 -0.000235( 13) 7 -0.000663( 53) 6 -0.000610( 92) 0 15 C 12 -0.000022( 14) 7 0.000628( 54) 6 -0.000019( 93) 0 16 C 3 -0.000004( 15) 2 0.000513( 55) 1 0.000208( 94) 0 17 H 1 -0.000088( 16) 2 -0.000142( 56) 3 0.000091( 95) 0 18 H 2 -0.000035( 17) 1 -0.000056( 57) 6 0.000068( 96) 0 19 H 4 0.000032( 18) 3 -0.000030( 58) 2 -0.000102( 97) 0 20 H 5 0.000014( 19) 4 0.000000( 59) 3 -0.000343( 98) 0 21 H 7 -0.000026( 20) 6 0.000114( 60) 1 -0.000717( 99) 0 22 H 9 0.000024( 21) 8 -0.000189( 61) 7 0.000045( 100) 0 23 H 9 -0.000060( 22) 8 0.000297( 62) 7 0.000354( 101) 0 24 H 9 -0.000023( 23) 8 0.000035( 63) 7 -0.000116( 102) 0 25 H 10 0.000032( 24) 8 -0.000062( 64) 7 0.000037( 103) 0 26 H 10 -0.000045( 25) 8 -0.000210( 65) 7 0.000156( 104) 0 27 H 10 0.000035( 26) 8 0.000251( 66) 7 0.000164( 105) 0 28 H 11 0.000054( 27) 8 0.000049( 67) 7 0.000155( 106) 0 29 H 11 -0.000307( 28) 8 0.000295( 68) 7 -0.000080( 107) 0 30 H 11 0.000016( 29) 8 0.000099( 69) 7 0.000143( 108) 0 31 H 13 0.000001( 30) 12 -0.000006( 70) 7 0.000107( 109) 0 32 H 13 0.000049( 31) 12 -0.000014( 71) 7 -0.000112( 110) 0 33 H 13 0.000015( 32) 12 -0.000019( 72) 7 -0.000006( 111) 0 34 H 14 0.000067( 33) 12 -0.000253( 73) 7 -0.000023( 112) 0 35 H 14 -0.000064( 34) 12 0.000022( 74) 7 -0.000104( 113) 0 36 H 14 0.000056( 35) 12 -0.000067( 75) 7 0.000198( 114) 0 37 H 15 -0.000077( 36) 12 0.000103( 76) 7 0.000072( 115) 0 38 H 15 -0.000032( 37) 12 -0.000102( 77) 7 -0.000237( 116) 0 39 H 15 -0.000022( 38) 12 -0.000043( 78) 7 0.000111( 117) 0 40 H 16 0.000032( 39) 3 0.000050( 79) 2 0.000068( 118) 0 41 H 16 0.000004( 40) 3 -0.000012( 80) 2 -0.000045( 119) 0 42 H 16 -0.000038( 41) 3 -0.000032( 81) 2 0.000049( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.002498271 RMS 0.000478867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 3 out of a maximum of 130 on scan point 24 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 3 Trust test= 9.69D-01 RLast= 1.96D-01 DXMaxT set to 4.72D-01 Eigenvalues --- 0.00038 0.00287 0.00301 0.00475 0.00739 Eigenvalues --- 0.00851 0.01699 0.03550 0.03690 0.04206 Eigenvalues --- 0.05473 0.07296 0.07888 0.07968 0.08164 Eigenvalues --- 0.08186 0.08295 0.08404 0.08860 0.08888 Eigenvalues --- 0.09183 0.09241 0.09513 0.09984 0.10179 Eigenvalues --- 0.11002 0.11796 0.13001 0.13559 0.16395 Eigenvalues --- 0.17417 0.17805 0.18327 0.18544 0.18760 Eigenvalues --- 0.18971 0.19572 0.19929 0.20061 0.20277 Eigenvalues --- 0.20689 0.21822 0.22057 0.23010 0.23272 Eigenvalues --- 0.24304 0.24574 0.26991 0.28419 0.29486 Eigenvalues --- 0.29977 0.30215 0.30400 0.30754 0.31242 Eigenvalues --- 0.31689 0.31771 0.32058 0.32505 0.32728 Eigenvalues --- 0.33172 0.33333 0.33428 0.33733 0.33936 Eigenvalues --- 0.34127 0.34215 0.34785 0.35123 0.35189 Eigenvalues --- 0.35681 0.36398 0.36572 0.37462 0.37619 Eigenvalues --- 0.38193 0.38396 0.38413 0.38428 0.38468 Eigenvalues --- 0.38503 0.38529 0.38567 0.38626 0.38642 Eigenvalues --- 0.38701 0.38872 0.39138 0.39290 0.39426 Eigenvalues --- 0.39578 0.39923 0.40214 0.40626 0.40821 Eigenvalues --- 0.41177 0.41257 0.41308 0.41341 0.41608 Eigenvalues --- 0.43479 0.44809 0.46967 0.47281 0.49143 Eigenvalues --- 0.51214 0.51789 0.54071 0.56288 0.58156 Eigenvalues --- 0.61627 0.68625 0.74247 0.78788 0.83955 Eigenvalues --- 1.15620 2.15755 3.50413 24.157761000.00000 RFO step: Lambda=-9.54972112D-05. Quartic linear search produced a step of -0.04563. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57361 -0.00005 0.00002 -0.00087 -0.00085 2.57275 r2 2.54433 -0.00005 -0.00003 0.00113 0.00110 2.54543 r3 2.54586 0.00016 0.00005 -0.00074 -0.00069 2.54517 r4 2.57261 -0.00006 -0.00003 0.00061 0.00058 2.57319 r5 2.65649 -0.00009 -0.00007 0.00078 0.00070 2.65720 r6 2.81238 -0.00009 -0.00011 -0.00070 -0.00081 2.81157 r7 3.67654 0.00061 0.00035 -0.00076 -0.00041 3.67613 r8 3.55905 0.00017 -0.00004 0.00001 -0.00003 3.55902 r9 3.54824 0.00004 -0.00003 0.00076 0.00074 3.54897 r10 3.55618 0.00020 -0.00003 0.00138 0.00136 3.55753 r11 3.66709 0.00009 -0.00015 0.00463 0.00448 3.67157 r12 3.54982 0.00011 0.00002 0.00082 0.00084 3.55066 r13 3.56309 -0.00024 -0.00004 -0.00112 -0.00116 3.56193 r14 3.55858 -0.00002 0.00004 -0.00025 -0.00021 3.55836 r15 2.82420 0.00000 -0.00001 -0.00004 -0.00005 2.82415 r16 2.01787 -0.00009 0.00000 0.00016 0.00016 2.01803 r17 2.01998 -0.00003 -0.00001 0.00030 0.00029 2.02027 r18 2.02075 0.00003 0.00000 -0.00028 -0.00028 2.02047 r19 2.01989 0.00001 0.00004 0.00028 0.00032 2.02021 r20 2.06542 -0.00003 0.00001 0.00020 0.00022 2.06564 r21 2.05609 0.00002 0.00001 0.00024 0.00025 2.05634 r22 2.05575 -0.00006 0.00000 0.00000 0.00000 2.05575 r23 2.05653 -0.00002 0.00000 -0.00016 -0.00017 2.05637 r24 2.05677 0.00003 0.00002 0.00015 0.00016 2.05693 r25 2.05447 -0.00005 -0.00001 0.00034 0.00033 2.05480 r26 2.05333 0.00003 -0.00005 -0.00075 -0.00079 2.05253 r27 2.05757 0.00005 -0.00001 0.00012 0.00011 2.05768 r28 2.05291 -0.00031 0.00001 -0.00103 -0.00101 2.05189 r29 2.05401 0.00002 0.00000 0.00034 0.00034 2.05434 r30 2.05704 0.00000 0.00001 -0.00015 -0.00014 2.05690 r31 2.05059 0.00005 -0.00002 0.00036 0.00034 2.05093 r32 2.05622 0.00002 0.00000 0.00018 0.00018 2.05641 r33 2.05620 0.00007 0.00001 0.00033 0.00034 2.05654 r34 2.05664 -0.00006 -0.00001 -0.00025 -0.00025 2.05639 r35 2.05418 0.00006 0.00000 -0.00021 -0.00020 2.05397 r36 2.05586 -0.00008 -0.00001 -0.00022 -0.00023 2.05562 r37 2.05352 -0.00003 -0.00002 -0.00027 -0.00029 2.05323 r38 2.05704 -0.00002 0.00001 0.00003 0.00004 2.05708 r39 2.03846 0.00003 0.00001 -0.00060 -0.00059 2.03787 r40 2.04030 0.00000 0.00000 0.00025 0.00025 2.04055 r41 2.03711 -0.00004 -0.00001 0.00038 0.00038 2.03749 a1 2.12100 -0.00022 0.00001 -0.00015 -0.00014 2.12086 a2 2.08669 0.00020 0.00001 -0.00005 -0.00004 2.08665 a3 2.11933 0.00012 -0.00002 0.00015 0.00013 2.11946 a4 2.10417 -0.00028 -0.00001 -0.00002 -0.00003 2.10414 a5 2.13308 0.00045 0.00011 0.00022 0.00032 2.13340 a6 1.91885 0.00143 -0.00116 0.00519 0.00403 1.92288 a7 1.85203 0.00181 -0.00012 0.00515 0.00503 1.85706 a8 1.91023 -0.00021 0.00067 -0.00097 -0.00030 1.90992 a9 1.95482 0.00036 -0.00066 -0.00268 -0.00334 1.95148 a10 1.99161 -0.00168 0.00047 -0.00434 -0.00386 1.98774 a11 1.87545 -0.00045 0.00006 -0.00791 -0.00786 1.86760 a12 1.88706 -0.00066 -0.00041 0.00251 0.00210 1.88916 a13 1.96305 0.00063 0.00040 0.00430 0.00470 1.96775 a14 2.10483 0.00051 0.00011 -0.00492 -0.00481 2.10001 a15 2.07563 -0.00014 0.00000 0.00015 0.00016 2.07579 a16 2.12548 -0.00006 -0.00003 0.00080 0.00077 2.12625 a17 2.03573 -0.00003 -0.00002 0.00063 0.00062 2.03635 a18 2.07780 0.00000 0.00007 -0.00008 -0.00002 2.07779 a19 1.87448 0.00011 0.00000 -0.00090 -0.00089 1.87358 a20 1.92837 -0.00019 -0.00012 -0.00370 -0.00382 1.92455 a21 1.95663 0.00030 0.00001 0.00208 0.00208 1.95871 a22 1.95118 0.00004 0.00009 0.00102 0.00111 1.95228 a23 1.90644 -0.00006 -0.00020 -0.00082 -0.00101 1.90543 a24 1.96124 -0.00021 -0.00008 -0.00531 -0.00539 1.95585 a25 1.96721 0.00025 0.00024 0.00656 0.00680 1.97401 a26 1.89696 0.00005 0.00025 0.00083 0.00108 1.89804 a27 1.97822 0.00030 -0.00016 0.00077 0.00062 1.97884 a28 1.96089 0.00010 -0.00008 0.00008 0.00000 1.96089 a29 1.91130 -0.00001 -0.00010 0.00252 0.00242 1.91371 a30 1.97646 -0.00001 0.00015 -0.00172 -0.00157 1.97489 a31 1.94912 -0.00002 -0.00004 -0.00106 -0.00110 1.94802 a32 1.91718 -0.00025 0.00007 -0.00433 -0.00427 1.91292 a33 1.94707 0.00002 -0.00018 0.00210 0.00192 1.94899 a34 1.97115 -0.00007 0.00011 0.00151 0.00162 1.97277 a35 1.97318 0.00010 0.00033 -0.00024 0.00009 1.97327 a36 1.96645 -0.00010 -0.00007 0.00006 -0.00001 1.96644 a37 1.90532 -0.00004 -0.00021 -0.00023 -0.00045 1.90487 a38 1.90184 0.00005 0.00004 -0.00111 -0.00107 1.90076 a39 1.90625 -0.00001 -0.00001 0.00076 0.00074 1.90699 a40 1.90021 -0.00003 -0.00002 0.00037 0.00036 1.90056 d1 -0.00136 0.00208 -0.00007 0.00143 0.00135 -0.00001 d2 0.00340 0.00072 0.00002 -0.00252 -0.00251 0.00089 d3 -0.00319 0.00250 0.00010 0.00307 0.00317 -0.00003 d4 3.13158 0.00142 0.00032 0.00781 0.00813 3.13971 d6 5.23854 -0.00093 -0.00187 -0.00864 -0.01051 5.22803 d7 3.16717 -0.00022 -0.00202 -0.00711 -0.00913 3.15804 d8 1.02517 -0.00036 -0.00211 -0.00873 -0.01084 1.01433 d10 2.61509 0.00009 0.00191 -0.02026 -0.01836 2.59673 d11 0.56619 -0.00061 0.00224 -0.02022 -0.01797 0.54822 d12 4.73810 -0.00002 0.00212 -0.02072 -0.01859 4.71950 d13 3.16384 0.00021 -0.00015 0.00725 0.00709 3.17093 d14 3.14147 0.00009 -0.00004 0.00336 0.00332 3.14479 d15 3.13638 0.00007 0.00002 0.00212 0.00213 3.13852 d16 3.14450 -0.00010 -0.00004 -0.00343 -0.00347 3.14103 d17 3.14300 -0.00034 0.00003 -0.00285 -0.00282 3.14018 d18 9.32379 -0.00072 -0.00184 -0.01319 -0.01504 9.30875 d19 3.16015 0.00004 0.00146 0.00603 0.00749 3.16764 d20 1.07506 0.00035 0.00151 0.00733 0.00884 1.08390 d21 5.24146 -0.00012 0.00136 0.00361 0.00498 5.24643 d22 2.99451 0.00004 0.00082 0.03336 0.03418 3.02869 d23 0.92076 0.00016 0.00105 0.03822 0.03927 0.96003 d24 5.07017 0.00016 0.00088 0.03789 0.03877 5.10893 d25 3.05061 0.00016 0.00170 0.02121 0.02291 3.07351 d26 0.97846 -0.00008 0.00159 0.01931 0.02090 0.99936 d27 5.10895 0.00014 0.00194 0.02082 0.02277 5.13171 d28 3.23736 0.00011 0.00115 -0.01585 -0.01471 3.22265 d29 1.15060 -0.00011 0.00111 -0.01768 -0.01657 1.13403 d30 5.30457 -0.00001 0.00098 -0.01486 -0.01388 5.29069 d31 3.01902 -0.00002 0.00103 -0.02937 -0.02834 2.99068 d32 0.94788 -0.00010 0.00107 -0.02799 -0.02692 0.92095 d33 5.10471 0.00020 0.00122 -0.03134 -0.03013 5.07458 d34 1.07569 0.00007 -0.00020 0.00368 0.00348 1.07917 d35 -1.06286 -0.00024 -0.00037 0.00193 0.00155 -1.06131 d36 3.14668 0.00011 -0.00017 0.00399 0.00382 3.15050 d37 -2.42138 0.00007 0.00232 -0.17341 -0.17109 -2.59247 d38 1.75512 -0.00005 0.00226 -0.17009 -0.16782 1.58730 d39 -0.34218 0.00005 0.00237 -0.17487 -0.17251 -0.51468 d5 11.25147 -0.00001 -0.00244 -0.00439 -0.00683 11.24464 d9 7.33038 0.00081 0.00000 0.00000 0.00000 7.33038 Item Value Threshold Converged? Maximum Force 0.002498 0.002500 YES RMS Force 0.000475 0.001667 YES Maximum Displacement 0.172506 0.010000 NO RMS Displacement 0.028621 0.006667 NO Predicted change in Energy=-5.252476D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.361443( 1) 3 3 N 2 1.346984( 2) 1 121.516( 42) 4 4 C 3 1.346848( 3) 2 119.556( 43) 1 0.000( 82) 0 5 5 C 4 1.361674( 4) 3 121.436( 44) 2 0.051( 83) 0 6 6 C 1 1.406128( 5) 2 120.558( 45) 3 -0.002( 84) 0 7 7 C 6 1.487817( 6) 1 122.235( 46) 2 179.892( 85) 0 8 8 Si 7 1.945323( 7) 6 110.173( 47) 1 644.270( 86) 0 9 9 C 8 1.883352( 8) 7 106.402( 48) 6 299.544( 87) 0 10 10 C 8 1.878035( 9) 7 109.431( 49) 6 180.942( 88) 0 11 11 C 8 1.882565( 10) 7 111.812( 50) 6 58.117( 89) 0 12 12 Si 7 1.942909( 11) 6 113.889( 51) 1 420.000( 90) 0 13 13 C 12 1.878927( 12) 7 107.005( 52) 6 148.782( 91) 0 14 14 C 12 1.884891( 13) 7 108.241( 53) 6 31.411( 92) 0 15 15 C 12 1.883005( 14) 7 112.744( 54) 6 270.408( 93) 0 16 16 C 3 1.494476( 15) 2 120.322( 55) 1 181.681( 94) 0 17 17 H 1 1.067895( 16) 2 118.934( 56) 3 180.183( 95) 0 18 18 H 2 1.069082( 17) 1 121.825( 57) 6 179.824( 96) 0 19 19 H 4 1.069186( 18) 3 116.674( 58) 2 179.968( 97) 0 20 20 H 5 1.069050( 19) 4 119.048( 59) 3 179.919( 98) 0 21 21 H 7 1.093089( 20) 6 107.348( 60) 1 533.352( 99) 0 22 22 H 9 1.088169( 21) 8 110.268( 61) 7 181.493(100) 0 23 23 H 9 1.087855( 22) 8 112.226( 62) 7 62.103(101) 0 24 24 H 9 1.088183( 23) 8 111.858( 63) 7 300.598(102) 0 25 25 H 10 1.088481( 24) 8 109.173( 64) 7 173.531(103) 0 26 26 H 10 1.087351( 25) 8 112.062( 65) 7 55.006(104) 0 27 27 H 10 1.086153( 26) 8 113.102( 66) 7 292.720(105) 0 28 28 H 11 1.088877( 27) 8 108.750( 67) 7 176.099(106) 0 29 29 H 11 1.085816( 28) 8 113.379( 68) 7 57.259(107) 0 30 30 H 11 1.087112( 29) 8 112.351( 69) 7 294.025(108) 0 31 31 H 13 1.088465( 30) 12 109.648( 70) 7 184.644(109) 0 32 32 H 13 1.085304( 31) 12 113.153( 71) 7 64.975(110) 0 33 33 H 13 1.088204( 32) 12 111.613( 72) 7 303.134(111) 0 34 34 H 14 1.088272( 33) 12 109.602( 73) 7 171.354(112) 0 35 35 H 14 1.088193( 34) 12 111.669( 74) 7 52.767(113) 0 36 36 H 14 1.086916( 35) 12 113.032( 75) 7 290.752(114) 0 37 37 H 15 1.087788( 36) 12 113.060( 76) 7 61.832(115) 0 38 38 H 15 1.086525( 37) 12 112.669( 77) 7 -60.808(116) 0 39 39 H 15 1.088560( 38) 12 109.141( 78) 7 180.510(117) 0 40 40 H 16 1.078395( 39) 3 108.906( 79) 2 -148.538(118) 0 41 41 H 16 1.079813( 40) 3 109.262( 80) 2 90.945(119) 0 42 42 H 16 1.078193( 41) 3 108.894( 81) 2 -29.489(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.361443 3 7 0 1.148290 0.000000 2.065569 4 6 0 2.327095 -0.000009 1.414095 5 6 0 2.386689 0.001020 0.053725 6 6 0 1.210832 0.000035 -0.714901 7 6 0 1.254359 -0.002339 -2.202079 8 14 0 0.825824 -1.773518 -2.882935 9 6 0 2.131834 -2.940067 -2.189744 10 6 0 0.914935 -1.760157 -4.758807 11 6 0 -0.869803 -2.353269 -2.306056 12 14 0 0.388010 1.533941 -3.017050 13 6 0 1.301317 1.894088 -4.619089 14 6 0 0.581473 3.005524 -1.855229 15 6 0 -1.441827 1.244091 -3.353788 16 6 0 1.117426 -0.037846 3.559247 17 1 0 -0.934595 0.002985 -0.516646 18 1 0 -0.908353 0.002769 1.925200 19 1 0 3.209311 0.000530 2.018126 20 1 0 3.343085 0.002294 -0.423950 21 1 0 2.299679 0.119001 -2.497756 22 1 0 1.965917 -3.951537 -2.555137 23 1 0 2.109529 -2.983606 -1.102989 24 1 0 3.135895 -2.650350 -2.493174 25 1 0 0.788177 -2.775525 -5.129954 26 1 0 1.877286 -1.404983 -5.119454 27 1 0 0.140640 -1.152372 -5.217930 28 1 0 -1.087550 -3.314191 -2.769595 29 1 0 -1.673541 -1.678158 -2.583952 30 1 0 -0.909992 -2.508171 -1.230788 31 1 0 0.902438 2.799868 -5.072096 32 1 0 1.206861 1.099307 -5.352086 33 1 0 2.362264 2.063533 -4.446265 34 1 0 0.241040 3.911219 -2.353385 35 1 0 1.621515 3.163753 -1.576946 36 1 0 0.000973 2.905355 -0.941789 37 1 0 -2.016964 1.056619 -2.449711 38 1 0 -1.616049 0.417656 -4.037300 39 1 0 -1.864926 2.133922 -3.816553 40 1 0 1.971986 0.498455 3.940093 41 1 0 1.142513 -1.065403 3.890145 42 1 0 0.214866 0.442097 3.902089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361443 0.000000 3 N 2.363292 1.346984 0.000000 4 C 2.723056 2.327691 1.346848 0.000000 5 C 2.387294 2.721472 2.362446 1.361674 0.000000 6 C 1.406128 2.403604 2.781173 2.403885 1.404787 7 C 2.534280 3.777845 4.268967 3.771933 2.524051 8 Si 3.484059 4.673553 5.266597 4.885040 3.769517 9 C 4.240718 5.079334 5.264888 4.655074 3.707843 10 C 5.155725 6.433717 7.051576 6.572445 5.331817 11 C 3.407686 4.443532 5.359261 5.440359 4.660041 12 Si 3.406775 4.655612 5.363210 5.074258 3.971678 13 C 5.159164 6.406852 6.949507 6.406179 5.157221 14 C 3.579548 4.440525 4.972637 4.771677 3.991235 15 C 3.856750 5.085275 6.133996 6.203649 5.273889 16 C 3.730726 2.465850 1.494476 2.463008 3.728434 17 H 1.067895 2.097783 3.317568 3.790302 3.369904 18 H 2.128734 1.069082 2.061430 3.275571 3.789423 19 H 3.791109 3.275807 2.061567 1.069186 2.129690 20 H 3.369860 3.789967 3.318861 2.100154 1.069050 21 H 3.397275 4.494008 4.707845 3.913757 2.555690 22 H 5.099823 5.900768 6.134662 5.612470 4.754568 23 H 3.816883 4.407430 4.457089 3.909590 3.212911 24 H 4.803551 5.631719 5.635340 4.790116 3.752035 25 H 5.885677 7.103731 7.720672 7.272986 6.093847 26 H 5.630896 6.892039 7.357307 6.698025 5.384990 27 H 5.345516 6.681010 7.442626 7.077590 5.845118 28 H 4.453907 5.406672 6.273887 6.336155 5.570647 29 H 3.506246 4.602509 5.691835 5.899631 5.124690 30 H 2.938340 3.720035 4.625302 4.874937 4.337525 31 H 5.863430 7.074183 7.671112 7.206915 6.025827 32 H 5.595517 6.909158 7.498901 6.945835 5.641013 33 H 5.441299 6.600601 6.938003 6.213152 4.950199 34 H 4.571012 5.399599 5.970585 5.817493 5.068297 35 H 3.889139 4.612242 4.847803 4.410619 3.639706 36 H 3.054186 3.707555 4.336085 4.404790 3.888168 37 H 3.344499 4.439536 5.614538 5.909002 5.174325 38 H 4.368734 5.650882 6.712750 6.740959 5.738639 39 H 4.753698 5.902814 6.944959 7.034655 6.132255 40 H 4.434132 3.284300 2.107314 2.599084 3.939959 41 H 4.192094 2.972332 2.112864 2.944338 4.171732 42 H 3.932927 2.587760 2.107020 3.293491 4.440863 6 7 8 9 10 6 C 0.000000 7 C 1.487817 0.000000 8 Si 2.827383 1.945323 0.000000 9 C 3.415788 3.066000 1.883352 0.000000 10 C 4.420295 3.121216 1.878035 3.077843 0.000000 11 C 3.521200 3.170133 1.882565 3.060667 3.090803 12 Si 2.886138 1.942909 3.339004 4.872587 3.763303 13 C 4.340312 3.072553 4.085542 5.473621 3.677271 14 C 3.275578 3.101665 4.894398 6.153501 5.590499 15 C 3.943095 3.185819 3.803933 5.624343 4.068650 16 C 4.275336 5.763063 6.678271 6.519417 8.496904 17 H 2.154569 2.762650 3.443017 4.567691 4.952309 18 H 3.385422 4.659591 5.411168 5.902185 7.149003 19 H 3.385758 4.651019 5.731375 5.245401 7.368243 20 H 2.152014 2.743090 3.941665 3.639045 5.271920 21 H 2.092443 1.093089 2.429453 3.079114 3.249785 22 H 4.423973 4.028291 2.480127 1.088169 3.280682 23 H 3.140124 3.290481 2.506077 1.087855 4.035950 24 H 3.727286 3.261421 2.501434 1.088183 3.295178 25 H 5.232119 4.059598 2.460595 3.236869 1.088481 26 H 4.671009 3.296441 2.498680 3.317300 1.087351 27 H 4.769762 3.414426 2.511474 4.041116 1.086153 28 H 4.526414 4.095727 2.459171 3.292512 3.222102 29 H 3.824825 3.395113 2.518990 4.028485 3.381853 30 H 3.324925 3.450654 2.506465 3.218515 4.041882 31 H 5.188383 4.026563 5.070912 6.539588 4.570791 32 H 4.765701 3.337428 3.807232 5.212727 2.934916 33 H 4.416662 3.245251 4.419005 5.493723 4.100371 34 H 4.349998 4.045448 5.739218 7.109290 6.197152 35 H 3.304678 3.248036 5.168692 6.155694 5.904946 36 H 3.155332 3.407931 5.132278 6.345622 6.096880 37 H 3.813739 3.447357 4.034700 5.766594 4.675701 38 H 4.382237 3.432736 3.478008 5.360447 3.416039 39 H 4.861482 4.110971 4.835273 6.660778 4.876405 40 H 4.743074 6.204197 7.282120 7.030213 9.049285 41 H 4.727184 6.185290 6.817356 6.438802 8.679796 42 H 4.743834 6.207973 7.163712 7.226633 8.963880 11 12 13 14 15 11 C 0.000000 12 Si 4.147048 0.000000 13 C 5.301314 1.878927 0.000000 14 C 5.570109 1.884891 3.064700 0.000000 15 C 3.790244 1.883005 3.090036 3.072795 0.000000 16 C 6.611508 6.800753 8.405437 6.234252 7.482192 17 H 2.959412 3.216384 5.040398 3.620153 3.137993 18 H 4.843132 5.333937 7.161526 5.052501 5.449146 19 H 6.393597 5.971941 7.160909 5.562230 7.213667 20 H 5.180678 4.219310 5.034570 4.323708 5.746425 21 H 4.024237 2.434379 2.940699 3.420101 3.999686 22 H 3.264630 5.726571 6.234816 7.127921 6.264592 23 H 3.274311 5.199566 6.066965 6.226596 5.962520 24 H 4.021055 5.033250 5.342013 6.238666 6.071480 25 H 3.301757 4.816222 4.725419 6.647337 4.927982 26 H 4.044867 3.908365 3.386145 5.637985 4.599096 27 H 3.307894 3.481572 3.314620 5.365650 3.423780 28 H 1.088877 5.073746 6.021087 6.600038 4.609201 29 H 1.085816 3.841242 5.074693 5.249095 3.030821 30 H 1.087112 4.605888 5.979160 5.745888 4.343898 31 H 6.111189 2.467878 1.088465 3.239374 3.296756 32 H 5.050852 2.512333 1.085304 4.031475 3.321101 33 H 5.876639 2.494154 1.088204 3.282077 4.041795 34 H 6.362391 2.472550 3.213475 1.088272 3.308537 35 H 6.097196 2.500345 3.311979 1.088193 4.028192 36 H 5.502054 2.517396 4.029403 1.086916 3.264844 37 H 3.600549 2.516667 4.051981 3.302048 1.087788 38 H 3.351435 2.510628 3.321047 4.035790 1.086525 39 H 4.838053 2.464732 3.275161 3.254435 1.088560 40 H 7.431183 7.209927 8.698114 6.465654 8.087694 41 H 6.640853 7.418572 9.010598 7.063748 8.030389 42 H 6.894319 7.006895 8.712010 6.312865 7.485691 16 17 18 19 20 16 C 0.000000 17 H 4.563481 0.000000 18 H 2.602987 2.441987 0.000000 19 H 2.598559 4.857677 4.118713 0.000000 20 H 4.563006 4.278684 4.857287 2.445738 0.000000 21 H 6.173299 3.794574 5.465119 4.608108 2.324433 22 H 7.309076 5.310994 6.631092 6.170867 4.698014 23 H 5.603410 4.304673 5.214976 4.456001 3.301266 24 H 6.894286 5.245544 6.551107 5.233009 3.370628 25 H 9.116222 5.654261 7.769964 8.041357 6.032438 26 H 8.818520 5.574485 7.705109 7.395594 5.116323 27 H 8.901411 4.959139 7.311570 7.943956 5.879724 28 H 7.459933 4.012834 5.751125 7.236896 6.010961 29 H 6.943991 2.765147 4.872728 6.916600 5.714548 30 H 5.758243 2.610844 4.032999 5.815297 5.004207 31 H 9.088395 5.652377 7.750153 7.964245 5.948818 32 H 8.984040 5.400855 7.657377 7.716032 5.482100 33 H 8.369805 5.527842 7.452466 6.838261 4.624904 34 H 7.163964 4.475490 5.907908 6.573753 5.350243 35 H 6.073288 4.200998 5.353231 5.044960 3.779951 36 H 5.492561 3.078926 4.179893 5.243333 4.457088 37 H 6.865117 2.453244 4.634595 6.956353 5.826271 38 H 8.086216 3.609894 6.018669 7.754113 6.149946 39 H 8.247025 4.036805 6.198756 8.021391 6.570919 40 H 1.078395 5.343803 3.549909 2.339415 4.601191 41 H 1.079813 4.987549 3.034477 2.985351 4.959225 42 H 1.078193 4.586861 2.315754 3.565248 5.356658 21 22 23 24 25 21 H 0.000000 22 H 4.084602 0.000000 23 H 3.407008 1.751071 0.000000 24 H 2.892850 1.750936 1.759858 0.000000 25 H 4.194209 3.065902 4.243314 3.532712 0.000000 26 H 3.061738 3.615040 4.321802 3.167393 1.750615 27 H 3.698268 4.272871 4.915555 4.317382 1.749763 28 H 4.830531 3.126638 3.620522 4.284225 3.062647 29 H 4.361615 4.291239 4.267208 4.907552 3.707613 30 H 4.336961 3.479663 3.059392 4.240641 4.261309 31 H 3.970711 7.283374 7.117545 6.429933 5.576864 32 H 3.209743 5.823239 5.961528 5.094554 3.903711 33 H 2.753508 6.317794 6.059289 5.160790 5.134361 34 H 4.317378 8.052256 7.252127 7.173138 7.260940 35 H 3.252432 7.190467 6.184886 6.077550 6.970893 36 H 3.933046 7.313061 6.257144 6.565088 7.101606 37 H 4.417561 6.399694 5.930010 6.347870 5.453242 38 H 4.218094 5.840987 5.835983 5.863271 4.143743 39 H 4.810724 7.300640 7.024871 7.046190 5.732945 40 H 6.457343 7.873403 6.129955 7.256485 9.715251 41 H 6.599025 7.109812 5.435624 6.872582 9.187614 42 H 6.738609 8.004121 6.354210 7.680821 9.605185 26 27 28 29 30 26 H 0.000000 27 H 1.757683 0.000000 28 H 4.237589 3.489450 0.000000 29 H 4.371700 3.241226 1.747699 0.000000 30 H 4.909956 4.340429 1.746174 1.761528 0.000000 31 H 4.316636 4.027630 6.829589 5.734042 6.798222 32 H 2.602894 2.494971 5.604690 4.865551 5.871973 33 H 3.566370 3.984109 6.605479 5.810007 6.476684 34 H 6.212121 5.818561 7.358324 5.912691 6.617678 35 H 5.786893 5.837696 7.122163 5.942689 6.220858 36 H 6.289073 5.896612 6.573318 5.148716 5.497239 37 H 5.324678 4.147040 4.479968 2.759522 3.926689 38 H 4.086130 2.635305 3.976565 2.551071 4.115275 39 H 5.312773 4.097058 5.601997 4.010971 5.398806 40 H 9.257831 9.484116 8.301623 7.784001 6.639549 41 H 9.045887 9.163425 7.374440 7.086576 5.702483 42 H 9.357541 9.258650 7.766425 7.080274 6.026260 31 32 33 34 35 31 H 0.000000 32 H 1.750136 0.000000 33 H 1.750699 1.756474 0.000000 34 H 3.010637 4.222780 3.506235 0.000000 35 H 3.586858 4.322680 3.161042 1.751363 0.000000 36 H 4.228853 4.915963 4.308795 1.749856 1.759645 37 H 4.294034 4.338047 4.917087 3.640962 4.294213 38 H 3.617805 3.187810 4.324712 4.299922 4.906751 39 H 3.110977 3.586665 4.274416 3.120054 4.269855 40 H 9.362691 9.342967 8.540070 7.365527 6.137130 41 H 9.763182 9.492574 8.987423 8.034991 6.928513 42 H 9.304183 9.330366 8.771282 7.153072 6.277411 36 37 38 39 40 36 H 0.000000 37 H 3.124696 0.000000 38 H 4.287842 1.757682 0.000000 39 H 3.512969 1.746985 1.748210 0.000000 40 H 5.788855 7.553335 8.747533 8.806941 0.000000 41 H 6.357486 7.394528 8.523703 8.869812 1.770924 42 H 5.438432 6.760478 8.147806 8.170999 1.758434 41 42 41 H 0.000000 42 H 1.770093 0.000000 Interatomic angles: C1-C2-N3=121.5165 C2-N3-C4=119.556 N3-C4-C5=121.4359 C2-C1-C6=120.5585 C1-C6-C7=122.2349 C6-C7-Si8=110.1729 C7-Si8-C9=106.4018 C7-Si8-C10=109.4305 C9-Si8-C10=109.8246 C7-Si8-C11=111.8115 C9-Si8-C11=108.7267 C10-Si8-C11=110.549 C6-C7-Si12=113.8894 Si8-C7-Si12=118.3522 C7-Si12-C13=107.0054 C7-Si12-C14=108.2409 C13-Si12-C14=109.027 C7-Si12-C15=112.7438 C13-Si12-C15=110.4496 C14-Si12-C15=109.2776 C2-N3-C16=120.322 C4-N3-C16=120.1006 C2-C1-H17=118.9338 C6-C1-H17=120.5074 C1-C2-H18=121.8252 N3-C2-H18=116.6582 N3-C4-H19=116.674 C5-C4-H19=121.8901 C4-C5-H20=119.0484 C6-C7-H21=107.3484 Si8-C7-H21=102.5364 Si12-C7-H21=103.0135 Si8-C9-H22=110.2684 Si8-C9-H23=112.2261 H22-C9-H23=107.1647 Si8-C9-H24=111.8577 H22-C9-H24=107.1293 H23-C9-H24=107.9468 Si8-C10-H25=109.173 Si8-C10-H26=112.0621 H25-C10-H26=107.138 Si8-C10-H27=113.1023 H25-C10-H27=107.1479 H26-C10-H27=107.9355 Si8-C11-H28=108.7499 Si8-C11-H29=113.379 H28-C11-H29=106.9607 Si8-C11-H30=112.3506 H28-C11-H30=106.7339 H29-C11-H30=108.323 Si12-C13-H31=109.6476 Si12-C13-H32=113.1528 H31-C13-H32=107.2428 Si12-C13-H33=111.6132 H31-C13-H33=107.0857 H32-C13-H33=107.8269 Si12-C14-H34=109.6022 Si12-C14-H35=111.6692 H34-C14-H35=107.1592 Si12-C14-H36=113.0317 H34-C14-H36=107.1166 H35-C14-H36=107.995 Si12-C15-H37=113.0599 Si12-C15-H38=112.6686 H37-C15-H38=107.8768 Si12-C15-H39=109.1413 H37-C15-H39=106.78 H38-C15-H39=106.9781 N3-C16-H40=108.9057 N3-C16-H41=109.2624 H40-C16-H41=110.2804 N3-C16-H42=108.8943 H40-C16-H42=109.2494 H41-C16-H42=110.2185 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.386821 -0.232161 0.932552 2 6 0 -2.737722 -0.260576 1.099240 3 7 0 -3.578995 -0.103548 0.059063 4 6 0 -3.078951 0.086345 -1.177018 5 6 0 -1.736513 0.122632 -1.402188 6 6 0 -0.827820 -0.036198 -0.342718 7 6 0 0.642433 0.003697 -0.567139 8 14 0 1.367403 1.704691 0.037276 9 6 0 0.514872 3.038708 -0.982824 10 6 0 3.217713 1.743961 -0.281825 11 6 0 1.004303 2.012178 1.858721 12 14 0 1.562002 -1.627520 -0.049046 13 6 0 3.038998 -1.813519 -1.195454 14 6 0 0.388335 -3.077547 -0.318753 15 6 0 2.122739 -1.607613 1.748421 16 6 0 -5.057356 -0.101925 0.277931 17 1 0 -0.758109 -0.364096 1.785613 18 1 0 -3.184308 -0.410922 2.058872 19 1 0 -3.787860 0.205139 -1.968533 20 1 0 -1.381302 0.274369 -2.399017 21 1 0 0.806273 0.046243 -1.647042 22 1 0 0.895852 4.021394 -0.712095 23 1 0 -0.560793 3.055730 -0.821314 24 1 0 0.691892 2.908800 -2.048625 25 1 0 3.599530 2.736477 -0.049625 26 1 0 3.456828 1.544304 -1.323599 27 1 0 3.770749 1.036933 0.329724 28 1 0 1.489215 2.939194 2.160643 29 1 0 1.381317 1.230411 2.511174 30 1 0 -0.057984 2.136852 2.053181 31 1 0 3.539990 -2.759110 -0.996403 32 1 0 3.776331 -1.026678 -1.072546 33 1 0 2.736128 -1.825966 -2.240586 34 1 0 0.926868 -4.013371 -0.182548 35 1 0 -0.016606 -3.084234 -1.328774 36 1 0 -0.446161 -3.084403 0.377635 37 1 0 1.296678 -1.527170 2.451583 38 1 0 2.820806 -0.802443 1.960410 39 1 0 2.636386 -2.540857 1.972443 40 1 0 -5.540215 -0.512230 -0.594671 41 1 0 -5.391030 0.910695 0.448978 42 1 0 -5.284423 -0.718497 1.132788 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5586997 0.3061574 0.2454044 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1427.8814290189 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.68111928 A.U. after 11 cycles Convg = 0.5217D-08 -V/T = 2.0050 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000096305 -0.000094800 0.000046277 2 6 -0.000040547 0.000067307 -0.000056413 3 7 0.000302909 -0.000096014 0.000014708 4 6 -0.000073644 0.000015432 0.000108154 5 6 -0.000045161 -0.000213720 -0.000071210 6 6 -0.000361940 0.001137630 0.000065593 7 6 0.000638418 -0.000068513 -0.000077110 8 14 -0.000229447 0.000168429 -0.000046015 9 6 0.000062871 -0.000018978 -0.000192628 10 6 0.000101091 -0.000141658 0.000100952 11 6 0.000146146 -0.000114725 0.000022051 12 14 -0.000094331 -0.000366210 0.000053066 13 6 -0.000076955 0.000047489 -0.000009319 14 6 0.000187327 0.000064800 -0.000073379 15 6 0.000118991 -0.000078974 0.000014785 16 6 -0.000044225 0.000010378 -0.000020210 17 1 0.000035923 -0.000011543 0.000042800 18 1 -0.000005039 -0.000020103 0.000013988 19 1 -0.000015489 0.000021577 -0.000019520 20 1 -0.000107405 0.000058625 0.000061092 21 1 -0.000041353 -0.000371466 -0.000001255 22 1 0.000009759 -0.000025027 0.000034363 23 1 0.000010678 -0.000092464 -0.000064604 24 1 -0.000002493 0.000014480 0.000043855 25 1 -0.000028484 0.000025437 -0.000050643 26 1 -0.000012708 -0.000010988 -0.000008997 27 1 -0.000164289 0.000079693 0.000065334 28 1 0.000008840 0.000032951 -0.000028047 29 1 -0.000159106 0.000183906 -0.000148447 30 1 0.000077799 -0.000020050 -0.000062274 31 1 0.000000352 -0.000005508 -0.000027752 32 1 0.000013302 0.000062590 0.000001449 33 1 -0.000033600 0.000004100 0.000027534 34 1 -0.000005399 0.000029838 0.000050694 35 1 -0.000011931 0.000059624 0.000033061 36 1 0.000037524 -0.000192598 0.000062423 37 1 -0.000032908 -0.000073454 -0.000010441 38 1 -0.000026917 -0.000207126 0.000041802 39 1 0.000037382 0.000069760 0.000062029 40 1 -0.000029878 0.000011147 0.000025455 41 1 -0.000009657 0.000034727 -0.000083076 42 1 -0.000040102 0.000024002 0.000059875 ------------------------------------------------------------------- Cartesian Forces: Max 0.001137630 RMS 0.000152273 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000033( 1) 3 N 2 -0.000014( 2) 1 0.000069( 42) 4 C 3 -0.000250( 3) 2 -0.000517( 43) 1 -0.000512( 82) 0 5 C 4 0.000003( 4) 3 -0.000380( 44) 2 -0.000346( 83) 0 6 C 1 0.000207( 5) 2 0.000288( 45) 3 -0.000395( 84) 0 7 C 6 0.000204( 6) 1 -0.000237( 46) 2 -0.000068( 85) 0 8 Si 7 0.000083( 7) 6 0.001992( 47) 1 0.001029( 86) 0 9 C 8 0.000066( 8) 7 0.000535( 48) 6 -0.000577( 87) 0 10 C 8 -0.000112( 9) 7 0.000079( 49) 6 -0.000583( 88) 0 11 C 8 -0.000158( 10) 7 0.000149( 50) 6 0.000605( 89) 0 12 Si 7 -0.000608( 11) 6 -0.001125( 51) 1 -0.001670( 90) 0 13 C 12 -0.000019( 12) 7 0.000489( 52) 6 -0.000122( 91) 0 14 C 12 0.000036( 13) 7 -0.000849( 53) 6 0.000216( 92) 0 15 C 12 -0.000069( 14) 7 -0.001109( 54) 6 -0.000061( 93) 0 16 C 3 -0.000017( 15) 2 -0.000338( 55) 1 -0.000018( 94) 0 17 H 1 -0.000052( 16) 2 -0.000040( 56) 3 -0.000020( 95) 0 18 H 2 0.000012( 17) 1 0.000019( 57) 6 0.000035( 96) 0 19 H 4 -0.000024( 18) 3 0.000015( 58) 2 -0.000039( 97) 0 20 H 5 -0.000123( 19) 4 -0.000013( 59) 3 -0.000104( 98) 0 21 H 7 -0.000080( 20) 6 0.000053( 60) 1 0.000718( 99) 0 22 H 9 0.000010( 21) 8 0.000069( 61) 7 -0.000050( 100) 0 23 H 9 -0.000061( 22) 8 0.000142( 62) 7 0.000125( 101) 0 24 H 9 -0.000011( 23) 8 0.000021( 63) 7 0.000084( 102) 0 25 H 10 -0.000003( 24) 8 0.000110( 64) 7 0.000066( 103) 0 26 H 10 -0.000012( 25) 8 0.000028( 65) 7 0.000011( 104) 0 27 H 10 0.000134( 26) 8 -0.000279( 66) 7 -0.000063( 105) 0 28 H 11 -0.000019( 27) 8 -0.000045( 67) 7 -0.000065( 106) 0 29 H 11 0.000270( 28) 8 -0.000148( 68) 7 0.000104( 107) 0 30 H 11 -0.000062( 29) 8 -0.000132( 69) 7 -0.000093( 108) 0 31 H 13 0.000007( 30) 12 0.000045( 70) 7 -0.000032( 109) 0 32 H 13 -0.000048( 31) 12 0.000080( 71) 7 0.000030( 110) 0 33 H 13 -0.000028( 32) 12 -0.000064( 72) 7 -0.000025( 111) 0 34 H 14 0.000003( 33) 12 0.000115( 73) 7 0.000035( 112) 0 35 H 14 0.000006( 34) 12 0.000141( 74) 7 0.000017( 113) 0 36 H 14 0.000050( 35) 12 -0.000285( 75) 7 0.000272( 114) 0 37 H 15 0.000021( 36) 12 0.000082( 76) 7 -0.000127( 115) 0 38 H 15 0.000136( 37) 12 -0.000004( 77) 7 0.000311( 116) 0 39 H 15 0.000016( 38) 12 -0.000138( 78) 7 -0.000142( 117) 0 40 H 16 -0.000009( 39) 3 0.000062( 79) 2 0.000049( 118) 0 41 H 16 -0.000059( 40) 3 -0.000139( 80) 2 -0.000020( 119) 0 42 H 16 0.000063( 41) 3 0.000085( 81) 2 -0.000007( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.001992234 RMS 0.000362622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 4 out of a maximum of 130 on scan point 24 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 3 4 Trust test= 6.36D-01 RLast= 3.14D-01 DXMaxT set to 4.72D-01 Eigenvalues --- 0.00049 0.00286 0.00303 0.00473 0.00739 Eigenvalues --- 0.00830 0.01697 0.03528 0.03679 0.04206 Eigenvalues --- 0.05460 0.07247 0.07886 0.07966 0.08163 Eigenvalues --- 0.08182 0.08295 0.08404 0.08840 0.08888 Eigenvalues --- 0.09173 0.09237 0.09511 0.09975 0.10170 Eigenvalues --- 0.10976 0.11796 0.13000 0.13558 0.16374 Eigenvalues --- 0.17419 0.17805 0.18327 0.18544 0.18760 Eigenvalues --- 0.18970 0.19572 0.19927 0.20058 0.20278 Eigenvalues --- 0.20688 0.21822 0.22046 0.23008 0.23271 Eigenvalues --- 0.24313 0.24577 0.26977 0.28417 0.29486 Eigenvalues --- 0.29973 0.30215 0.30400 0.30754 0.31241 Eigenvalues --- 0.31689 0.31771 0.32058 0.32505 0.32728 Eigenvalues --- 0.33174 0.33333 0.33429 0.33733 0.33936 Eigenvalues --- 0.34126 0.34214 0.34786 0.35123 0.35189 Eigenvalues --- 0.35681 0.36398 0.36571 0.37462 0.37619 Eigenvalues --- 0.38193 0.38396 0.38413 0.38428 0.38468 Eigenvalues --- 0.38503 0.38529 0.38567 0.38626 0.38642 Eigenvalues --- 0.38701 0.38872 0.39138 0.39290 0.39425 Eigenvalues --- 0.39579 0.39922 0.40213 0.40626 0.40821 Eigenvalues --- 0.41177 0.41257 0.41308 0.41339 0.41608 Eigenvalues --- 0.43479 0.44809 0.46967 0.47281 0.49144 Eigenvalues --- 0.51214 0.51789 0.54070 0.56288 0.58157 Eigenvalues --- 0.61627 0.68622 0.74241 0.78754 0.83955 Eigenvalues --- 1.15610 2.15756 3.50413 24.157761000.00000 RFO step: Lambda=-2.87281690D-05. Quartic linear search produced a step of -0.23627. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57275 0.00003 0.00020 -0.00049 -0.00029 2.57247 r2 2.54543 -0.00001 -0.00026 0.00064 0.00038 2.54581 r3 2.54517 -0.00025 0.00016 -0.00057 -0.00041 2.54477 r4 2.57319 0.00000 -0.00014 0.00039 0.00026 2.57345 r5 2.65720 0.00021 -0.00017 0.00061 0.00044 2.65764 r6 2.81157 0.00020 0.00019 -0.00055 -0.00036 2.81121 r7 3.67613 0.00008 0.00010 0.00038 0.00048 3.67661 r8 3.55902 0.00007 0.00001 -0.00008 -0.00007 3.55895 r9 3.54897 -0.00011 -0.00017 -0.00008 -0.00026 3.54871 r10 3.55753 -0.00016 -0.00032 -0.00027 -0.00059 3.55694 r11 3.67157 -0.00061 -0.00106 -0.00047 -0.00152 3.67004 r12 3.55066 -0.00002 -0.00020 0.00000 -0.00020 3.55045 r13 3.56193 0.00004 0.00027 -0.00004 0.00024 3.56216 r14 3.55836 -0.00007 0.00005 -0.00005 0.00000 3.55837 r15 2.82415 -0.00002 0.00001 -0.00010 -0.00009 2.82406 r16 2.01803 -0.00005 -0.00004 -0.00005 -0.00009 2.01794 r17 2.02027 0.00001 -0.00007 0.00009 0.00002 2.02029 r18 2.02047 -0.00002 0.00007 -0.00013 -0.00006 2.02041 r19 2.02021 -0.00012 -0.00008 -0.00012 -0.00019 2.02002 r20 2.06564 -0.00008 -0.00005 -0.00055 -0.00060 2.06504 r21 2.05634 0.00001 -0.00006 -0.00002 -0.00008 2.05626 r22 2.05575 -0.00006 0.00000 0.00015 0.00015 2.05590 r23 2.05637 -0.00001 0.00004 -0.00007 -0.00003 2.05634 r24 2.05693 0.00000 -0.00004 0.00000 -0.00004 2.05689 r25 2.05480 -0.00001 -0.00008 0.00000 -0.00007 2.05472 r26 2.05253 0.00013 0.00019 0.00014 0.00033 2.05286 r27 2.05768 -0.00002 -0.00003 0.00002 -0.00001 2.05767 r28 2.05189 0.00027 0.00024 0.00036 0.00060 2.05249 r29 2.05434 -0.00006 -0.00008 -0.00015 -0.00023 2.05411 r30 2.05690 0.00001 0.00003 0.00003 0.00006 2.05696 r31 2.05093 -0.00005 -0.00008 -0.00012 -0.00020 2.05072 r32 2.05641 -0.00003 -0.00004 -0.00002 -0.00006 2.05635 r33 2.05654 0.00000 -0.00008 0.00005 -0.00003 2.05650 r34 2.05639 0.00001 0.00006 -0.00004 0.00002 2.05640 r35 2.05397 0.00005 0.00005 0.00002 0.00007 2.05404 r36 2.05562 0.00002 0.00006 -0.00003 0.00003 2.05565 r37 2.05323 0.00014 0.00007 0.00008 0.00015 2.05339 r38 2.05708 0.00002 -0.00001 0.00002 0.00001 2.05709 r39 2.03787 -0.00001 0.00014 -0.00019 -0.00005 2.03782 r40 2.04055 -0.00006 -0.00006 -0.00011 -0.00017 2.04038 r41 2.03749 0.00006 -0.00009 0.00030 0.00021 2.03770 a1 2.12086 0.00007 0.00003 0.00010 0.00013 2.12100 a2 2.08665 -0.00052 0.00001 -0.00013 -0.00012 2.08652 a3 2.11946 -0.00038 -0.00003 0.00003 0.00000 2.11945 a4 2.10414 0.00029 0.00001 -0.00003 -0.00002 2.10412 a5 2.13340 -0.00024 -0.00008 0.00015 0.00008 2.13348 a6 1.92288 0.00199 -0.00095 0.00323 0.00228 1.92516 a7 1.85706 0.00053 -0.00119 0.00068 -0.00051 1.85655 a8 1.90992 0.00008 0.00007 -0.00029 -0.00022 1.90970 a9 1.95148 0.00015 0.00079 0.00050 0.00129 1.95277 a10 1.98774 -0.00112 0.00091 -0.00225 -0.00134 1.98641 a11 1.86760 0.00049 0.00186 0.00142 0.00328 1.87087 a12 1.88916 -0.00085 -0.00050 -0.00002 -0.00051 1.88865 a13 1.96775 -0.00111 -0.00111 -0.00237 -0.00348 1.96427 a14 2.10001 -0.00034 0.00114 -0.00203 -0.00089 2.09912 a15 2.07579 -0.00004 -0.00004 -0.00001 -0.00005 2.07574 a16 2.12625 0.00002 -0.00018 0.00020 0.00002 2.12627 a17 2.03635 0.00001 -0.00015 0.00034 0.00019 2.03654 a18 2.07779 -0.00001 0.00000 -0.00011 -0.00011 2.07768 a19 1.87358 0.00005 0.00021 0.00120 0.00141 1.87499 a20 1.92455 0.00007 0.00090 0.00074 0.00164 1.92619 a21 1.95871 0.00014 -0.00049 -0.00096 -0.00146 1.95726 a22 1.95228 0.00002 -0.00026 0.00043 0.00017 1.95245 a23 1.90543 0.00011 0.00024 0.00016 0.00040 1.90583 a24 1.95585 0.00003 0.00127 0.00013 0.00141 1.95726 a25 1.97401 -0.00028 -0.00161 -0.00027 -0.00187 1.97214 a26 1.89804 -0.00004 -0.00026 -0.00046 -0.00072 1.89732 a27 1.97884 -0.00015 -0.00015 -0.00047 -0.00062 1.97822 a28 1.96089 -0.00013 0.00000 0.00042 0.00042 1.96131 a29 1.91371 0.00004 -0.00057 0.00051 -0.00006 1.91365 a30 1.97489 0.00008 0.00037 0.00144 0.00181 1.97670 a31 1.94802 -0.00006 0.00026 -0.00193 -0.00167 1.94634 a32 1.91292 0.00012 0.00101 0.00091 0.00192 1.91484 a33 1.94899 0.00014 -0.00045 -0.00048 -0.00093 1.94806 a34 1.97277 -0.00028 -0.00038 -0.00056 -0.00094 1.97183 a35 1.97327 0.00008 -0.00002 0.00031 0.00029 1.97355 a36 1.96644 0.00000 0.00000 0.00153 0.00153 1.96797 a37 1.90487 -0.00014 0.00011 -0.00170 -0.00159 1.90328 a38 1.90076 0.00006 0.00025 -0.00001 0.00025 1.90101 a39 1.90699 -0.00014 -0.00018 -0.00034 -0.00052 1.90647 a40 1.90056 0.00009 -0.00008 0.00046 0.00038 1.90094 d1 -0.00001 -0.00051 -0.00032 0.00011 -0.00021 -0.00022 d2 0.00089 -0.00035 0.00059 -0.00061 -0.00002 0.00088 d3 -0.00003 -0.00040 -0.00075 -0.00004 -0.00079 -0.00082 d4 3.13971 -0.00007 -0.00192 0.00121 -0.00071 3.13899 d6 5.22803 -0.00058 0.00248 -0.00251 -0.00002 5.22800 d7 3.15804 -0.00058 0.00216 -0.00386 -0.00171 3.15634 d8 1.01433 0.00060 0.00256 -0.00090 0.00166 1.01600 d10 2.59673 -0.00012 0.00434 -0.00580 -0.00146 2.59527 d11 0.54822 0.00022 0.00425 -0.00503 -0.00078 0.54743 d12 4.71950 -0.00006 0.00439 -0.00514 -0.00075 4.71875 d13 3.17093 -0.00002 -0.00168 0.00135 -0.00032 3.17061 d14 3.14479 -0.00002 -0.00078 0.00117 0.00038 3.14517 d15 3.13852 0.00003 -0.00050 0.00016 -0.00035 3.13817 d16 3.14103 -0.00004 0.00082 -0.00097 -0.00015 3.14088 d17 3.14018 -0.00010 0.00067 -0.00091 -0.00024 3.13994 d18 9.30875 0.00072 0.00355 0.00477 0.00832 9.31707 d19 3.16764 -0.00005 -0.00177 0.00642 0.00466 3.17230 d20 1.08390 0.00013 -0.00209 0.00692 0.00483 1.08873 d21 5.24643 0.00008 -0.00118 0.00757 0.00639 5.25282 d22 3.02869 0.00007 -0.00808 0.01511 0.00703 3.03572 d23 0.96003 0.00001 -0.00928 0.01495 0.00567 0.96570 d24 5.10893 -0.00006 -0.00916 0.01479 0.00563 5.11456 d25 3.07351 -0.00007 -0.00541 0.01247 0.00706 3.08057 d26 0.99936 0.00010 -0.00494 0.01312 0.00818 1.00755 d27 5.13171 -0.00009 -0.00538 0.01244 0.00706 5.13878 d28 3.22265 -0.00003 0.00347 -0.01428 -0.01081 3.21184 d29 1.13403 0.00003 0.00391 -0.01581 -0.01189 1.12214 d30 5.29069 -0.00003 0.00328 -0.01522 -0.01194 5.27876 d31 2.99068 0.00004 0.00670 0.00911 0.01580 3.00649 d32 0.92095 0.00002 0.00636 0.00862 0.01498 0.93593 d33 5.07458 0.00027 0.00712 0.01008 0.01720 5.09178 d34 1.07917 -0.00013 -0.00082 -0.00196 -0.00278 1.07639 d35 -1.06131 0.00031 -0.00037 -0.00218 -0.00255 -1.06386 d36 3.15050 -0.00014 -0.00090 -0.00288 -0.00378 3.14672 d37 -2.59247 0.00005 0.04042 -0.04823 -0.00781 -2.60028 d38 1.58730 -0.00002 0.03965 -0.04746 -0.00781 1.57949 d39 -0.51468 -0.00001 0.04076 -0.04860 -0.00784 -0.52252 d5 11.24464 0.00103 0.00161 0.00673 0.00835 11.25299 d9 7.33038 -0.00167 0.00000 0.00000 0.00000 7.33038 Item Value Threshold Converged? Maximum Force 0.001992 0.002500 YES RMS Force 0.000330 0.001667 YES Maximum Displacement 0.017200 0.010000 NO RMS Displacement 0.004048 0.006667 YES Predicted change in Energy=-2.105861D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.361291( 1) 3 3 N 2 1.347184( 2) 1 121.524( 42) 4 4 C 3 1.346632( 3) 2 119.549( 43) 1 -0.013( 82) 0 5 5 C 4 1.361811( 4) 3 121.436( 44) 2 0.050( 83) 0 6 6 C 1 1.406361( 5) 2 120.557( 45) 3 -0.047( 84) 0 7 7 C 6 1.487627( 6) 1 122.239( 46) 2 179.851( 85) 0 8 8 Si 7 1.945576( 7) 6 110.304( 47) 1 644.749( 86) 0 9 9 C 8 1.883315( 8) 7 106.373( 48) 6 299.543( 87) 0 10 10 C 8 1.877898( 9) 7 109.418( 49) 6 180.845( 88) 0 11 11 C 8 1.882253( 10) 7 111.886( 50) 6 58.212( 89) 0 12 12 Si 7 1.942102( 11) 6 113.813( 51) 1 420.000( 90) 0 13 13 C 12 1.878819( 12) 7 107.193( 52) 6 148.698( 91) 0 14 14 C 12 1.885016( 13) 7 108.212( 53) 6 31.366( 92) 0 15 15 C 12 1.883007( 14) 7 112.545( 54) 6 270.365( 93) 0 16 16 C 3 1.494431( 15) 2 120.271( 55) 1 181.663( 94) 0 17 17 H 1 1.067846( 16) 2 118.931( 56) 3 180.205( 95) 0 18 18 H 2 1.069093( 17) 1 121.826( 57) 6 179.804( 96) 0 19 19 H 4 1.069154( 18) 3 116.685( 58) 2 179.959( 97) 0 20 20 H 5 1.068949( 19) 4 119.042( 59) 3 179.905( 98) 0 21 21 H 7 1.092771( 20) 6 107.429( 60) 1 533.829( 99) 0 22 22 H 9 1.088125( 21) 8 110.363( 61) 7 181.759(100) 0 23 23 H 9 1.087933( 22) 8 112.143( 62) 7 62.380(101) 0 24 24 H 9 1.088167( 23) 8 111.867( 63) 7 300.965(102) 0 25 25 H 10 1.088461( 24) 8 109.196( 64) 7 173.934(103) 0 26 26 H 10 1.087312( 25) 8 112.143( 65) 7 55.330(104) 0 27 27 H 10 1.086327( 26) 8 112.995( 66) 7 293.043(105) 0 28 28 H 11 1.088874( 27) 8 108.709( 67) 7 176.504(106) 0 29 29 H 11 1.086131( 28) 8 113.344( 68) 7 57.728(107) 0 30 30 H 11 1.086991( 29) 8 112.375( 69) 7 294.430(108) 0 31 31 H 13 1.088498( 30) 12 109.644( 70) 7 184.025(109) 0 32 32 H 13 1.085196( 31) 12 113.257( 71) 7 64.294(110) 0 33 33 H 13 1.088172( 32) 12 111.517( 72) 7 302.450(111) 0 34 34 H 14 1.088254( 33) 12 109.712( 73) 7 172.259(112) 0 35 35 H 14 1.088202( 34) 12 111.616( 74) 7 53.625(113) 0 36 36 H 14 1.086953( 35) 12 112.978( 75) 7 291.738(114) 0 37 37 H 15 1.087804( 36) 12 113.076( 76) 7 61.673(115) 0 38 38 H 15 1.086606( 37) 12 112.756( 77) 7 -60.955(116) 0 39 39 H 15 1.088565( 38) 12 109.050( 78) 7 180.294(117) 0 40 40 H 16 1.078367( 39) 3 108.920( 79) 2 -148.985(118) 0 41 41 H 16 1.079722( 40) 3 109.233( 80) 2 90.498(119) 0 42 42 H 16 1.078305( 41) 3 108.916( 81) 2 -29.938(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.361291 3 7 0 1.148367 0.000000 2.065676 4 6 0 2.326989 -0.000259 1.414318 5 6 0 2.386598 0.000495 0.053813 6 6 0 1.211046 0.000994 -0.714994 7 6 0 1.254718 -0.002244 -2.201976 8 14 0 0.813995 -1.769303 -2.886471 9 6 0 2.111605 -2.945635 -2.194137 10 6 0 0.901673 -1.751960 -4.762241 11 6 0 -0.886743 -2.338804 -2.315476 12 14 0 0.386437 1.532807 -3.015282 13 6 0 1.296176 1.901212 -4.617349 14 6 0 0.578113 3.003191 -1.851445 15 6 0 -1.442440 1.234470 -3.349828 16 6 0 1.115967 -0.037448 3.559286 17 1 0 -0.934576 0.003342 -0.516577 18 1 0 -0.908352 0.002364 1.925073 19 1 0 3.209289 0.000436 2.018170 20 1 0 3.342958 0.001804 -0.423706 21 1 0 2.300196 0.111407 -2.498973 22 1 0 1.943406 -3.955047 -2.564017 23 1 0 2.083796 -2.993333 -1.107605 24 1 0 3.118392 -2.658651 -2.491002 25 1 0 0.760909 -2.764325 -5.136475 26 1 0 1.867463 -1.407750 -5.124201 27 1 0 0.133585 -1.133020 -5.217278 28 1 0 -1.105870 -3.300738 -2.776251 29 1 0 -1.685980 -1.661276 -2.601582 30 1 0 -0.933313 -2.488918 -1.239908 31 1 0 0.886147 2.801000 -5.072414 32 1 0 1.214270 1.104485 -5.349584 33 1 0 2.354284 2.085234 -4.442250 34 1 0 0.222034 3.907590 -2.340901 35 1 0 1.619924 3.170809 -1.585518 36 1 0 0.010885 2.892452 -0.930871 37 1 0 -2.015373 1.041478 -2.445494 38 1 0 -1.615194 0.409098 -4.035122 39 1 0 -1.869566 2.124553 -3.808400 40 1 0 1.974371 0.491975 3.941029 41 1 0 1.132575 -1.065223 3.889742 42 1 0 0.217017 0.449734 3.901757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361291 0.000000 3 N 2.363422 1.347184 0.000000 4 C 2.723082 2.327593 1.346632 0.000000 5 C 2.387204 2.721277 2.362373 1.361811 0.000000 6 C 1.406361 2.403662 2.781376 2.404018 1.404630 7 C 2.534368 3.777723 4.268978 3.771917 2.523835 8 Si 3.482059 4.672954 5.269345 4.890343 3.774988 9 C 4.236729 5.077076 5.267883 4.662893 3.715990 10 C 5.153767 6.432730 7.053415 6.576463 5.335773 11 C 3.408482 4.446902 5.367138 5.450526 4.669113 12 Si 3.404521 4.653303 5.361546 5.073204 3.970890 13 C 5.158933 6.406154 6.949768 6.407743 5.159602 14 C 3.575084 4.435656 4.968721 4.769119 3.989588 15 C 3.850441 5.079290 6.128938 6.199213 5.269629 16 C 3.730322 2.465353 1.494431 2.463502 3.728845 17 H 1.067846 2.097577 3.317633 3.790274 3.369799 18 H 2.128618 1.069093 2.061520 3.275410 3.789236 19 H 3.791114 3.275825 2.061470 1.069154 2.129676 20 H 3.369703 3.789669 3.318623 2.100127 1.068949 21 H 3.398261 4.494992 4.709049 3.914976 2.556655 22 H 5.098373 5.901463 6.140728 5.622689 4.764008 23 H 3.811697 4.404281 4.461478 3.921445 3.225460 24 H 4.795611 5.624318 5.631406 4.790083 3.752688 25 H 5.882503 7.102213 7.724156 7.280491 6.101326 26 H 5.632639 6.894257 7.361603 6.704061 5.391149 27 H 5.340559 6.676762 7.440090 7.076174 5.843400 28 H 4.452571 5.407132 6.278592 6.343387 5.577162 29 H 3.517186 4.615921 5.707596 5.915265 5.137947 30 H 2.933114 3.719143 4.631953 4.885480 4.346574 31 H 5.861761 7.072723 7.672463 7.211156 6.030952 32 H 5.595747 6.908703 7.497353 6.943268 5.638248 33 H 5.442834 6.600904 6.939419 6.216865 4.955982 34 H 4.560524 5.387465 5.961986 5.814103 5.068075 35 H 3.897698 4.621890 4.858767 4.422062 3.650491 36 H 3.038572 3.690583 4.317341 4.385433 3.870016 37 H 3.335693 4.431480 5.607547 5.902498 5.167932 38 H 4.365595 5.647785 6.710019 6.738307 5.735911 39 H 4.744778 5.893616 6.937320 7.028705 6.127254 40 H 4.435301 3.285610 2.107433 2.598250 3.939788 41 H 4.188976 2.968248 2.112384 2.947625 4.174048 42 H 3.933582 2.589078 2.107336 3.292693 4.440222 6 7 8 9 10 6 C 0.000000 7 C 1.487627 0.000000 8 Si 2.829649 1.945576 0.000000 9 C 3.417820 3.065594 1.883315 0.000000 10 C 4.421399 3.121074 1.877898 3.079603 0.000000 11 C 3.526602 3.171474 1.882253 3.061545 3.086984 12 Si 2.884052 1.942102 3.332166 4.868976 3.755933 13 C 4.341249 3.075530 4.086700 5.479854 3.677267 14 C 3.271897 3.100534 4.889133 6.152850 5.584701 15 C 3.937614 3.181460 3.785347 5.607151 4.050746 16 C 4.275510 5.763040 6.681189 6.523091 8.499016 17 H 2.154778 2.762899 3.437466 4.559594 4.947581 18 H 3.385528 4.659552 5.408903 5.897349 7.146608 19 H 3.385729 4.650805 5.738023 5.256213 7.373598 20 H 2.151720 2.742811 3.949390 3.652129 5.278110 21 H 2.093089 1.092771 2.428172 3.077986 3.248136 22 H 4.427810 4.028650 2.481335 1.088125 3.281918 23 H 3.143538 3.291144 2.504996 1.087933 4.036679 24 H 3.723693 3.257808 2.501516 1.088167 3.300675 25 H 5.234415 4.060076 2.460773 3.242623 1.088461 26 H 4.675099 3.300046 2.499591 3.318128 1.087312 27 H 4.766285 3.409932 2.510075 4.041970 1.086327 28 H 4.529715 4.096611 2.458317 3.288936 3.220729 29 H 3.836029 3.399967 2.518473 4.029546 3.372331 30 H 3.327683 3.449145 2.506411 3.223456 4.039444 31 H 5.189673 4.029074 5.066678 6.542939 4.563540 32 H 4.764150 3.336753 3.806022 5.212056 2.932911 33 H 4.420801 3.253527 4.432877 5.515664 4.115403 34 H 4.345482 4.046300 5.733688 7.110465 6.193166 35 H 3.312510 3.252947 5.171722 6.166284 5.902636 36 H 3.138075 3.397366 5.118722 6.331834 6.086334 37 H 3.806181 3.441242 4.012514 5.743883 4.656154 38 H 4.379204 3.430163 3.459160 5.341581 3.396100 39 H 4.854775 4.106704 4.818047 6.645478 4.859726 40 H 4.743657 6.204730 7.285232 7.033936 9.051676 41 H 4.727216 6.184972 6.820138 6.442672 8.682265 42 H 4.743823 6.207791 7.166627 7.230347 8.965549 11 12 13 14 15 11 C 0.000000 12 Si 4.135226 0.000000 13 C 5.295421 1.878819 0.000000 14 C 5.558601 1.885016 3.062710 0.000000 15 C 3.761246 1.883007 3.090496 3.075087 0.000000 16 C 6.619662 6.798740 8.405250 6.229830 7.476568 17 H 2.953638 3.213700 5.039295 3.615134 3.130641 18 H 4.843944 5.331590 7.160227 5.047439 5.443153 19 H 6.405468 5.970954 7.162615 5.559996 7.209496 20 H 5.191109 4.219154 5.038225 4.323325 5.742969 21 H 4.024151 2.439145 2.949402 3.427430 3.999069 22 H 3.268602 5.722267 6.239459 7.126631 6.246003 23 H 3.272837 5.196750 6.074143 6.227253 5.944428 24 H 4.021718 5.030583 5.351091 6.238470 6.057653 25 H 3.294519 4.806769 4.724747 6.639960 4.902776 26 H 4.042456 3.909969 3.395953 5.641787 4.591861 27 H 3.303852 3.466894 3.304253 5.351138 3.402387 28 H 1.088874 5.064314 6.018284 6.590189 4.583709 29 H 1.086131 3.829912 5.064374 5.238900 3.000755 30 H 1.086991 4.589986 5.970843 5.729018 4.309825 31 H 6.096018 2.467755 1.088498 3.241975 3.292967 32 H 5.047406 2.513510 1.085196 4.030727 3.327766 33 H 5.882138 2.492756 1.088172 3.272567 4.041324 34 H 6.344090 2.474149 3.218936 1.088254 3.306656 35 H 6.096889 2.499753 3.302831 1.088202 4.029922 36 H 5.485336 2.516832 4.027983 1.086953 3.272982 37 H 3.566093 2.516894 4.052462 3.305659 1.087804 38 H 3.322467 2.511837 3.322870 4.038361 1.086606 39 H 4.807944 2.463483 3.275088 3.254659 1.088565 40 H 7.439297 7.210765 8.700099 6.465950 8.085944 41 H 6.648638 7.415244 9.010943 7.058375 8.020640 42 H 6.902769 7.003370 8.708992 6.304750 7.480314 16 17 18 19 20 16 C 0.000000 17 H 4.562789 0.000000 18 H 2.601942 2.441791 0.000000 19 H 2.599706 4.857630 4.118694 0.000000 20 H 4.563470 4.278543 4.856995 2.445532 0.000000 21 H 6.174711 3.795435 5.466155 4.609050 2.325102 22 H 7.316220 5.305058 6.629144 6.184234 4.711300 23 H 5.608371 4.294176 5.208098 4.472120 3.320249 24 H 6.891037 5.235562 6.541971 5.235613 3.376709 25 H 9.120207 5.646070 7.765723 8.051547 6.043892 26 H 8.823005 5.574299 7.706221 7.402496 5.124313 27 H 8.899069 4.952664 7.306703 7.943323 5.879305 28 H 7.464895 4.006547 5.749082 7.246021 6.019412 29 H 6.960174 2.771788 4.884978 6.933041 5.727059 30 H 5.765546 2.595105 4.027929 5.828646 5.015614 31 H 9.089326 5.647794 7.747091 7.969726 5.956669 32 H 8.982296 5.402593 7.657730 7.712511 5.478274 33 H 8.370411 5.528271 7.451573 6.842108 4.633233 34 H 7.153646 4.461957 5.892971 6.571990 5.354528 35 H 6.084069 4.207250 5.362413 5.056077 3.789624 36 H 5.474215 3.067979 4.165816 5.224020 4.440245 37 H 6.857606 2.442656 4.626782 6.950191 5.820676 38 H 8.082924 3.606665 6.015728 7.751450 6.147478 39 H 8.238352 4.026145 6.188727 8.015957 6.567544 40 H 1.078367 5.345184 3.551604 2.337524 4.600458 41 H 1.079722 4.983031 3.027383 2.991848 4.962880 42 H 1.078305 4.587713 2.318162 3.564191 5.355538 21 22 23 24 25 21 H 0.000000 22 H 4.082595 0.000000 23 H 3.409127 1.750925 0.000000 24 H 2.888379 1.751161 1.759599 0.000000 25 H 4.194718 3.071426 4.246677 3.545055 0.000000 26 H 3.063808 3.612345 4.323646 3.172273 1.750688 27 H 3.692152 4.275405 4.914621 4.320787 1.749634 28 H 4.829172 3.125900 3.612872 4.282292 3.056674 29 H 4.363775 4.293628 4.268203 4.908052 3.691837 30 H 4.336187 3.489744 3.061843 4.243861 4.257871 31 H 3.981965 7.283820 7.122385 6.438509 5.567103 32 H 3.208024 5.821502 5.961759 5.094935 3.901107 33 H 2.770423 6.338894 6.081518 5.186104 5.151603 34 H 4.330675 8.051955 7.253269 7.178227 7.253969 35 H 3.264523 7.199996 6.200019 6.086700 6.969435 36 H 3.928625 7.300004 6.242648 6.550218 7.088636 37 H 4.414978 6.375833 5.905322 6.328394 5.425242 38 H 4.216474 5.820099 5.816306 5.848267 4.114542 39 H 4.811889 7.283460 7.008290 7.035219 5.708267 40 H 6.459460 7.879885 6.135801 7.253017 9.719931 41 H 6.600264 7.117551 5.440212 6.869962 9.192262 42 H 6.739692 8.011788 6.358717 7.677721 9.608102 26 27 28 29 30 26 H 0.000000 27 H 1.757974 0.000000 28 H 4.235207 3.491971 0.000000 29 H 4.365185 3.229820 1.747820 0.000000 30 H 4.909277 4.335459 1.746189 1.762287 0.000000 31 H 4.321949 4.007973 6.817016 5.712509 6.780986 32 H 2.605529 2.488335 5.604559 4.859259 5.866352 33 H 3.592074 3.986143 6.614901 5.809314 6.479673 34 H 6.221498 5.804232 7.342537 5.892431 6.592596 35 H 5.791957 5.824245 7.122410 5.942258 6.218599 36 H 6.286703 5.881561 6.558062 5.138781 5.472308 37 H 5.315130 4.126651 4.448756 2.727222 3.884326 38 H 4.076264 2.614163 3.950575 2.519224 4.083708 39 H 5.307908 4.075455 5.575155 3.977765 5.362634 40 H 9.262763 9.481756 8.306288 7.800027 6.646989 41 H 9.050335 9.161899 7.378593 7.101889 5.710352 42 H 9.361738 9.255748 7.772507 7.097266 6.032882 31 32 33 34 35 31 H 0.000000 32 H 1.750044 0.000000 33 H 1.750673 1.756348 0.000000 34 H 3.021051 4.230143 3.504731 0.000000 35 H 3.582406 4.313055 3.143036 1.751441 0.000000 36 H 4.234008 4.916298 4.298011 1.750221 1.759275 37 H 4.291322 4.343766 4.916336 3.637517 4.299883 38 H 3.613016 3.196442 4.328042 4.299446 4.908523 39 H 3.106327 3.595252 4.271326 3.115696 4.267599 40 H 9.367923 9.341756 8.541790 7.362049 6.151789 41 H 9.763639 9.491020 8.991109 8.023645 6.939737 42 H 9.301179 9.327943 8.767281 7.136356 6.283517 36 37 38 39 40 36 H 0.000000 37 H 3.134631 0.000000 38 H 4.295062 1.756976 0.000000 39 H 3.522207 1.746947 1.748970 0.000000 40 H 5.775204 7.550344 8.747047 8.803114 0.000000 41 H 6.337167 7.381259 8.516298 8.857140 1.770908 42 H 5.418825 6.754357 8.145717 8.161212 1.758300 41 42 41 H 0.000000 42 H 1.770165 0.000000 Interatomic angles: C1-C2-N3=121.5241 C2-N3-C4=119.549 N3-C4-C5=121.4356 C2-C1-C6=120.5573 C1-C6-C7=122.2394 C6-C7-Si8=110.3037 C7-Si8-C9=106.3727 C7-Si8-C10=109.418 C9-Si8-C10=109.9255 C7-Si8-C11=111.8856 C9-Si8-C11=108.7874 C10-Si8-C11=110.3647 C6-C7-Si12=113.8128 Si8-C7-Si12=117.9871 C7-Si12-C13=107.1932 C7-Si12-C14=108.2116 C13-Si12-C14=108.922 C7-Si12-C15=112.5447 C13-Si12-C15=110.4787 C14-Si12-C15=109.3927 C2-N3-C16=120.2709 C4-N3-C16=120.1588 C2-C1-H17=118.931 C6-C1-H17=120.5112 C1-C2-H18=121.8263 N3-C2-H18=116.6494 N3-C4-H19=116.6851 C5-C4-H19=121.8792 C4-C5-H20=119.0421 C6-C7-H21=107.4291 Si8-C7-H21=102.4486 Si12-C7-H21=103.3979 Si8-C9-H22=110.3626 Si8-C9-H23=112.1426 H22-C9-H23=107.1494 Si8-C9-H24=111.8672 H22-C9-H24=107.1536 H23-C9-H24=107.9191 Si8-C10-H25=109.1961 Si8-C10-H26=112.1426 H25-C10-H26=107.1487 Si8-C10-H27=112.9951 H25-C10-H27=107.1255 H26-C10-H27=107.9519 Si8-C11-H28=108.7086 Si8-C11-H29=113.3437 H28-C11-H29=106.9492 Si8-C11-H30=112.3749 H28-C11-H30=106.7441 H29-C11-H30=108.3771 Si12-C13-H31=109.6441 Si12-C13-H32=113.2568 H31-C13-H32=107.24 Si12-C13-H33=111.5172 H31-C13-H33=107.0834 H32-C13-H33=107.8257 Si12-C14-H34=109.712 Si12-C14-H35=111.6157 H34-C14-H35=107.1668 Si12-C14-H36=112.9777 H34-C14-H36=107.1477 H35-C14-H36=107.9586 Si12-C15-H37=113.0763 Si12-C15-H38=112.7562 H37-C15-H38=107.8066 Si12-C15-H39=109.0499 H37-C15-H39=106.7753 H38-C15-H39=107.0394 N3-C16-H40=108.9199 N3-C16-H41=109.2328 H40-C16-H41=110.288 N3-C16-H42=108.9159 H40-C16-H42=109.2309 H41-C16-H42=110.2237 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.386831 -0.225647 0.930590 2 6 0 -2.737337 -0.252514 1.099481 3 7 0 -3.580399 -0.099102 0.059954 4 6 0 -3.082261 0.085732 -1.177426 5 6 0 -1.740021 0.120522 -1.404826 6 6 0 -0.829632 -0.036073 -0.346688 7 6 0 0.640080 0.002841 -0.573552 8 14 0 1.372232 1.699994 0.033813 9 6 0 0.520858 3.038936 -0.980717 10 6 0 3.222150 1.732635 -0.287497 11 6 0 1.018673 2.004243 1.857354 12 14 0 1.557999 -1.625982 -0.048081 13 6 0 3.033568 -1.826217 -1.193753 14 6 0 0.381203 -3.075430 -0.307963 15 6 0 2.119252 -1.590747 1.748992 16 6 0 -5.058155 -0.096261 0.282562 17 1 0 -0.756941 -0.354923 1.783129 18 1 0 -3.182543 -0.398323 2.060465 19 1 0 -3.792162 0.201675 -1.968431 20 1 0 -1.386421 0.267992 -2.402760 21 1 0 0.803538 0.048610 -1.653060 22 1 0 0.907633 4.020172 -0.713144 23 1 0 -0.553633 3.060620 -0.811613 24 1 0 0.689270 2.907616 -2.047723 25 1 0 3.609794 2.720875 -0.046952 26 1 0 3.460366 1.540023 -1.330762 27 1 0 3.770869 1.017494 0.318791 28 1 0 1.502081 2.932891 2.156647 29 1 0 1.403787 1.223278 2.506555 30 1 0 -0.042718 2.124713 2.058567 31 1 0 3.537698 -2.766986 -0.980130 32 1 0 3.769262 -1.035630 -1.087087 33 1 0 2.727174 -1.857532 -2.237429 34 1 0 0.912680 -4.012219 -0.152226 35 1 0 -0.013273 -3.094686 -1.321965 36 1 0 -0.460966 -3.066707 0.379163 37 1 0 1.293805 -1.501175 2.451795 38 1 0 2.819752 -0.785989 1.954846 39 1 0 2.628996 -2.524338 1.980385 40 1 0 -5.544022 -0.502397 -0.590285 41 1 0 -5.389407 0.916243 0.458368 42 1 0 -5.284358 -0.715881 1.135583 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5599994 0.3060004 0.2455579 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1428.3116815113 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -1133.68113724 A.U. after 10 cycles Convg = 0.6509D-08 -V/T = 2.0050 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000035678 0.000151210 0.000010742 2 6 0.000003271 0.000002490 -0.000004215 3 7 0.000035615 0.000007737 -0.000016995 4 6 -0.000006759 0.000000308 0.000024867 5 6 -0.000009334 0.000004376 0.000003197 6 6 -0.000344040 0.000474559 0.000055090 7 6 0.000332936 -0.000448283 -0.000192028 8 14 -0.000129879 0.000013536 0.000000937 9 6 0.000050777 -0.000000654 -0.000033019 10 6 0.000025512 0.000002344 0.000004529 11 6 -0.000017440 -0.000020466 0.000000944 12 14 0.000082009 -0.000108337 -0.000026063 13 6 -0.000021143 -0.000009876 -0.000000411 14 6 -0.000027538 -0.000024948 0.000035628 15 6 -0.000027182 0.000161465 0.000072368 16 6 -0.000034131 0.000022722 0.000003465 17 1 0.000032660 -0.000033556 0.000051550 18 1 -0.000003226 -0.000006201 0.000009369 19 1 -0.000001622 -0.000006838 -0.000000130 20 1 -0.000030530 0.000033298 0.000034742 21 1 0.000037980 0.000018155 -0.000016458 22 1 -0.000020202 0.000006014 -0.000026044 23 1 0.000031213 -0.000099188 -0.000063731 24 1 -0.000006816 -0.000003518 -0.000009609 25 1 0.000010463 -0.000004186 -0.000002266 26 1 -0.000010157 0.000018014 -0.000007539 27 1 -0.000011898 -0.000008663 0.000019242 28 1 0.000011982 0.000002486 -0.000007588 29 1 0.000055376 -0.000068844 0.000060889 30 1 -0.000023510 -0.000059129 -0.000013168 31 1 0.000004470 -0.000002112 0.000008875 32 1 -0.000012232 0.000013379 -0.000003269 33 1 0.000016300 0.000001770 -0.000004493 34 1 -0.000006613 -0.000016787 0.000023973 35 1 0.000008406 0.000013310 -0.000007892 36 1 -0.000000234 -0.000042687 0.000025883 37 1 -0.000001780 0.000021105 0.000000126 38 1 0.000099302 0.000040147 0.000007882 39 1 -0.000078683 -0.000019402 -0.000013436 40 1 0.000009593 -0.000010718 0.000004046 41 1 0.000011463 -0.000008512 0.000003854 42 1 0.000001301 -0.000005520 -0.000013847 ------------------------------------------------------------------- Cartesian Forces: Max 0.000474559 RMS 0.000082981 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000048( 1) 3 N 2 0.000002( 2) 1 0.000194( 42) 4 C 3 -0.000073( 3) 2 0.000019( 43) 1 0.000212( 82) 0 5 C 4 -0.000040( 4) 3 -0.000063( 44) 2 0.000080( 83) 0 6 C 1 0.000080( 5) 2 0.000185( 45) 3 0.000264( 84) 0 7 C 6 0.000178( 6) 1 0.000032( 46) 2 0.000123( 85) 0 8 Si 7 0.000237( 7) 6 0.000816( 47) 1 -0.000528( 86) 0 9 C 8 0.000050( 8) 7 0.000593( 48) 6 -0.000541( 87) 0 10 C 8 -0.000013( 9) 7 -0.000053( 49) 6 -0.000042( 88) 0 11 C 8 0.000033( 10) 7 0.000500( 50) 6 -0.000405( 89) 0 12 Si 7 -0.000044( 11) 6 -0.000986( 51) 1 0.000490( 90) 0 13 C 12 -0.000006( 12) 7 0.000064( 52) 6 0.000042( 91) 0 14 C 12 -0.000010( 13) 7 -0.000326( 53) 6 -0.000275( 92) 0 15 C 12 -0.000036( 14) 7 0.000354( 54) 6 0.000291( 93) 0 16 C 3 -0.000002( 15) 2 -0.000049( 55) 1 0.000007( 94) 0 17 H 1 -0.000054( 16) 2 -0.000059( 56) 3 -0.000059( 95) 0 18 H 2 0.000008( 17) 1 0.000013( 57) 6 0.000011( 96) 0 19 H 4 -0.000001( 18) 3 -0.000002( 58) 2 0.000012( 97) 0 20 H 5 -0.000043( 19) 4 -0.000035( 59) 3 -0.000059( 98) 0 21 H 7 0.000043( 20) 6 0.000010( 60) 1 -0.000028( 99) 0 22 H 9 0.000006( 21) 8 -0.000065( 61) 7 0.000019( 100) 0 23 H 9 -0.000060( 22) 8 0.000184( 62) 7 0.000109( 101) 0 24 H 9 -0.000005( 23) 8 -0.000010( 63) 7 -0.000020( 102) 0 25 H 10 0.000003( 24) 8 0.000004( 64) 7 -0.000021( 103) 0 26 H 10 -0.000001( 25) 8 0.000017( 65) 7 -0.000039( 104) 0 27 H 10 -0.000005( 26) 8 -0.000040( 66) 7 -0.000025( 105) 0 28 H 11 -0.000001( 27) 8 -0.000029( 67) 7 -0.000004( 106) 0 29 H 11 -0.000100( 28) 8 0.000064( 68) 7 -0.000046( 107) 0 30 H 11 -0.000004( 29) 8 0.000081( 69) 7 -0.000098( 108) 0 31 H 13 -0.000007( 30) 12 -0.000007( 70) 7 0.000012( 109) 0 32 H 13 -0.000007( 31) 12 0.000005( 71) 7 0.000032( 110) 0 33 H 13 0.000015( 32) 12 0.000014( 72) 7 0.000004( 111) 0 34 H 14 -0.000023( 33) 12 0.000019( 73) 7 0.000034( 112) 0 35 H 14 0.000008( 34) 12 0.000007( 74) 7 0.000029( 113) 0 36 H 14 0.000026( 35) 12 -0.000062( 75) 7 0.000057( 114) 0 37 H 15 -0.000003( 36) 12 -0.000001( 76) 7 0.000040( 115) 0 38 H 15 -0.000051( 37) 12 -0.000188( 77) 7 -0.000044( 116) 0 39 H 15 0.000021( 38) 12 0.000164( 78) 7 0.000003( 117) 0 40 H 16 0.000004( 39) 3 0.000006( 79) 2 -0.000027( 118) 0 41 H 16 0.000009( 40) 3 0.000002( 80) 2 0.000022( 119) 0 42 H 16 -0.000008( 41) 3 -0.000024( 81) 2 0.000009( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.000986302 RMS 0.000185697 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 5 out of a maximum of 130 on scan point 24 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 3 4 5 Trust test= 8.53D-01 RLast= 4.43D-02 DXMaxT set to 4.72D-01 Eigenvalues --- 0.00020 0.00280 0.00345 0.00466 0.00735 Eigenvalues --- 0.00822 0.01698 0.03565 0.03702 0.04206 Eigenvalues --- 0.05447 0.07383 0.07896 0.07969 0.08157 Eigenvalues --- 0.08213 0.08296 0.08406 0.08888 0.08919 Eigenvalues --- 0.09170 0.09277 0.09513 0.09978 0.10201 Eigenvalues --- 0.11000 0.11799 0.12999 0.13557 0.16397 Eigenvalues --- 0.17417 0.17805 0.18328 0.18544 0.18759 Eigenvalues --- 0.18972 0.19572 0.19931 0.20060 0.20277 Eigenvalues --- 0.20689 0.21823 0.22068 0.23010 0.23271 Eigenvalues --- 0.24322 0.24581 0.26961 0.28416 0.29486 Eigenvalues --- 0.29972 0.30216 0.30402 0.30755 0.31242 Eigenvalues --- 0.31688 0.31771 0.32059 0.32505 0.32727 Eigenvalues --- 0.33184 0.33333 0.33430 0.33733 0.33936 Eigenvalues --- 0.34127 0.34215 0.34790 0.35123 0.35190 Eigenvalues --- 0.35679 0.36398 0.36569 0.37460 0.37619 Eigenvalues --- 0.38193 0.38396 0.38413 0.38428 0.38468 Eigenvalues --- 0.38503 0.38529 0.38567 0.38627 0.38642 Eigenvalues --- 0.38702 0.38874 0.39139 0.39290 0.39426 Eigenvalues --- 0.39580 0.39921 0.40217 0.40626 0.40821 Eigenvalues --- 0.41177 0.41257 0.41307 0.41334 0.41608 Eigenvalues --- 0.43474 0.44831 0.46980 0.47282 0.49144 Eigenvalues --- 0.51226 0.51789 0.54071 0.56288 0.58159 Eigenvalues --- 0.61627 0.68660 0.74239 0.78570 0.83955 Eigenvalues --- 1.15615 2.15762 3.50411 24.157761000.00000 RFO step: Lambda=-3.16304471D-05. Quartic linear search produced a step of -0.07753. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57247 0.00005 0.00002 -0.00101 -0.00099 2.57148 r2 2.54581 0.00000 -0.00003 0.00138 0.00135 2.54715 r3 2.54477 -0.00007 0.00003 -0.00148 -0.00145 2.54331 r4 2.57345 -0.00004 -0.00002 0.00107 0.00105 2.57450 r5 2.65764 0.00008 -0.00003 0.00112 0.00109 2.65872 r6 2.81121 0.00018 0.00003 0.00093 0.00096 2.81216 r7 3.67661 0.00024 -0.00004 -0.00156 -0.00160 3.67501 r8 3.55895 0.00005 0.00001 -0.00015 -0.00015 3.55880 r9 3.54871 -0.00001 0.00002 0.00030 0.00032 3.54903 r10 3.55694 0.00003 0.00005 0.00045 0.00049 3.55744 r11 3.67004 -0.00004 0.00012 0.00195 0.00207 3.67211 r12 3.55045 -0.00001 0.00002 -0.00008 -0.00006 3.55039 r13 3.56216 -0.00001 -0.00002 -0.00014 -0.00016 3.56201 r14 3.55837 -0.00004 0.00000 -0.00017 -0.00017 3.55820 r15 2.82406 0.00000 0.00001 -0.00003 -0.00003 2.82404 r16 2.01794 -0.00005 0.00001 -0.00016 -0.00015 2.01779 r17 2.02029 0.00001 0.00000 0.00034 0.00034 2.02063 r18 2.02041 0.00000 0.00000 -0.00034 -0.00034 2.02007 r19 2.02002 -0.00004 0.00001 -0.00003 -0.00002 2.02001 r20 2.06504 0.00004 0.00005 0.00062 0.00067 2.06571 r21 2.05626 0.00001 0.00001 0.00013 0.00014 2.05639 r22 2.05590 -0.00006 -0.00001 -0.00007 -0.00008 2.05581 r23 2.05634 0.00000 0.00000 -0.00008 -0.00008 2.05626 r24 2.05689 0.00000 0.00000 0.00001 0.00001 2.05690 r25 2.05472 0.00000 0.00001 0.00008 0.00009 2.05481 r26 2.05286 0.00000 -0.00003 -0.00038 -0.00040 2.05246 r27 2.05767 0.00000 0.00000 0.00001 0.00001 2.05768 r28 2.05249 -0.00010 -0.00005 -0.00027 -0.00032 2.05217 r29 2.05411 0.00000 0.00002 0.00005 0.00007 2.05419 r30 2.05696 -0.00001 0.00000 -0.00002 -0.00003 2.05694 r31 2.05072 -0.00001 0.00002 -0.00002 0.00000 2.05072 r32 2.05635 0.00002 0.00000 0.00020 0.00021 2.05655 r33 2.05650 -0.00002 0.00000 0.00004 0.00004 2.05654 r34 2.05640 0.00001 0.00000 -0.00003 -0.00003 2.05638 r35 2.05404 0.00003 -0.00001 -0.00012 -0.00013 2.05392 r36 2.05565 0.00000 0.00000 -0.00009 -0.00010 2.05556 r37 2.05339 -0.00005 -0.00001 0.00000 -0.00001 2.05338 r38 2.05709 0.00002 0.00000 0.00011 0.00010 2.05719 r39 2.03782 0.00000 0.00000 -0.00055 -0.00055 2.03727 r40 2.04038 0.00001 0.00001 0.00011 0.00012 2.04050 r41 2.03770 -0.00001 -0.00002 0.00047 0.00045 2.03816 a1 2.12100 0.00019 -0.00001 0.00003 0.00002 2.12102 a2 2.08652 0.00002 0.00001 -0.00006 -0.00005 2.08648 a3 2.11945 -0.00006 0.00000 -0.00005 -0.00005 2.11940 a4 2.10412 0.00018 0.00000 -0.00001 -0.00001 2.10412 a5 2.13348 0.00003 -0.00001 0.00032 0.00032 2.13380 a6 1.92516 0.00082 -0.00018 0.00801 0.00783 1.93300 a7 1.85655 0.00059 0.00004 0.00238 0.00242 1.85897 a8 1.90970 -0.00005 0.00002 0.00051 0.00053 1.91023 a9 1.95277 0.00050 -0.00010 -0.00172 -0.00182 1.95096 a10 1.98641 -0.00099 0.00010 -0.00518 -0.00508 1.98133 a11 1.87087 0.00006 -0.00025 -0.00229 -0.00254 1.86833 a12 1.88865 -0.00033 0.00004 0.00184 0.00188 1.89053 a13 1.96427 0.00035 0.00027 0.00207 0.00234 1.96662 a14 2.09912 -0.00005 0.00007 -0.00579 -0.00572 2.09340 a15 2.07574 -0.00006 0.00000 0.00006 0.00007 2.07580 a16 2.12627 0.00001 0.00000 0.00083 0.00083 2.12710 a17 2.03654 0.00000 -0.00002 0.00096 0.00094 2.03748 a18 2.07768 -0.00004 0.00001 -0.00059 -0.00058 2.07710 a19 1.87499 0.00001 -0.00011 -0.00230 -0.00241 1.87258 a20 1.92619 -0.00006 -0.00013 -0.00166 -0.00179 1.92440 a21 1.95726 0.00018 0.00011 0.00175 0.00186 1.95912 a22 1.95245 -0.00001 -0.00001 0.00009 0.00007 1.95252 a23 1.90583 0.00000 -0.00003 -0.00028 -0.00031 1.90552 a24 1.95726 0.00002 -0.00011 -0.00177 -0.00188 1.95538 a25 1.97214 -0.00004 0.00015 0.00227 0.00241 1.97455 a26 1.89732 -0.00003 0.00006 -0.00036 -0.00030 1.89702 a27 1.97822 0.00006 0.00005 -0.00018 -0.00013 1.97809 a28 1.96131 0.00008 -0.00003 0.00129 0.00125 1.96256 a29 1.91365 -0.00001 0.00000 0.00085 0.00086 1.91451 a30 1.97670 0.00000 -0.00014 0.00040 0.00026 1.97696 a31 1.94634 0.00001 0.00013 -0.00132 -0.00119 1.94515 a32 1.91484 0.00002 -0.00015 -0.00170 -0.00185 1.91298 a33 1.94806 0.00001 0.00007 0.00074 0.00081 1.94887 a34 1.97183 -0.00006 0.00007 0.00080 0.00087 1.97270 a35 1.97355 0.00000 -0.00002 -0.00105 -0.00107 1.97248 a36 1.96797 -0.00019 -0.00012 -0.00178 -0.00190 1.96606 a37 1.90328 0.00016 0.00012 0.00251 0.00263 1.90591 a38 1.90101 0.00001 -0.00002 -0.00088 -0.00090 1.90011 a39 1.90647 0.00000 0.00004 0.00018 0.00022 1.90669 a40 1.90094 -0.00002 -0.00003 0.00063 0.00060 1.90155 d1 -0.00022 0.00021 0.00002 0.00129 0.00131 0.00109 d2 0.00088 0.00008 0.00000 -0.00139 -0.00139 -0.00051 d3 -0.00082 0.00026 0.00006 0.00130 0.00136 0.00054 d4 3.13899 0.00012 0.00006 0.00340 0.00345 3.14244 d6 5.22800 -0.00054 0.00000 -0.01985 -0.01985 5.20816 d7 3.15634 -0.00004 0.00013 -0.01872 -0.01858 3.13775 d8 1.01600 -0.00041 -0.00013 -0.01978 -0.01991 0.99609 d10 2.59527 0.00004 0.00011 -0.01618 -0.01606 2.57921 d11 0.54743 -0.00027 0.00006 -0.01669 -0.01663 0.53081 d12 4.71875 0.00029 0.00006 -0.01436 -0.01431 4.70445 d13 3.17061 0.00001 0.00003 0.00573 0.00576 3.17637 d14 3.14517 -0.00006 -0.00003 0.00117 0.00114 3.14631 d15 3.13817 0.00001 0.00003 0.00100 0.00103 3.13920 d16 3.14088 0.00001 0.00001 -0.00178 -0.00177 3.13911 d17 3.13994 -0.00006 0.00002 -0.00229 -0.00227 3.13767 d18 9.31707 -0.00003 -0.00065 -0.01419 -0.01484 9.30224 d19 3.17230 0.00002 -0.00036 0.01646 0.01610 3.18840 d20 1.08873 0.00011 -0.00037 0.01687 0.01649 1.10523 d21 5.25282 -0.00002 -0.00050 0.01510 0.01460 5.26743 d22 3.03572 -0.00002 -0.00055 0.03598 0.03543 3.07115 d23 0.96570 -0.00004 -0.00044 0.03772 0.03728 1.00297 d24 5.11456 -0.00003 -0.00044 0.03750 0.03707 5.15163 d25 3.08057 0.00000 -0.00055 0.01290 0.01235 3.09292 d26 1.00755 -0.00005 -0.00063 0.01280 0.01217 1.01971 d27 5.13878 -0.00010 -0.00055 0.01260 0.01205 5.15083 d28 3.21184 0.00001 0.00084 -0.03494 -0.03410 3.17774 d29 1.12214 0.00003 0.00092 -0.03604 -0.03512 1.08702 d30 5.27876 0.00000 0.00093 -0.03539 -0.03447 5.24429 d31 3.00649 0.00003 -0.00123 0.00339 0.00216 3.00865 d32 0.93593 0.00003 -0.00116 0.00423 0.00306 0.93900 d33 5.09178 0.00006 -0.00133 0.00230 0.00097 5.09275 d34 1.07639 0.00004 0.00022 0.00791 0.00812 1.08452 d35 -1.06386 -0.00004 0.00020 0.00854 0.00874 -1.05512 d36 3.14672 0.00000 0.00029 0.00870 0.00900 3.15572 d37 -2.60028 -0.00003 0.00061 -0.15941 -0.15880 -2.75908 d38 1.57949 0.00002 0.00061 -0.15591 -0.15530 1.42418 d39 -0.52252 0.00001 0.00061 -0.16045 -0.15985 -0.68237 d5 11.25299 -0.00053 -0.00065 -0.00830 -0.00895 11.24404 d9 7.33038 0.00049 0.00000 0.00000 0.00000 7.33038 Item Value Threshold Converged? Maximum Force 0.000986 0.002500 YES RMS Force 0.000181 0.001667 YES Maximum Displacement 0.159845 0.010000 NO RMS Displacement 0.026827 0.006667 NO Predicted change in Energy=-1.906410D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.360766( 1) 3 3 N 2 1.347896( 2) 1 121.525( 42) 4 4 C 3 1.345864( 3) 2 119.546( 43) 1 0.062( 82) 0 5 5 C 4 1.362368( 4) 3 121.433( 44) 2 -0.029( 83) 0 6 6 C 1 1.406937( 5) 2 120.557( 45) 3 0.031( 84) 0 7 7 C 6 1.488134( 6) 1 122.257( 46) 2 180.049( 85) 0 8 8 Si 7 1.944731( 7) 6 110.753( 47) 1 644.236( 86) 0 9 9 C 8 1.883237( 8) 7 106.511( 48) 6 298.405( 87) 0 10 10 C 8 1.878066( 9) 7 109.448( 49) 6 179.780( 88) 0 11 11 C 8 1.882514( 10) 7 111.782( 50) 6 57.072( 89) 0 12 12 Si 7 1.943196( 11) 6 113.522( 51) 1 420.000( 90) 0 13 13 C 12 1.878786( 12) 7 107.048( 52) 6 147.778( 91) 0 14 14 C 12 1.884934( 13) 7 108.319( 53) 6 30.413( 92) 0 15 15 C 12 1.882919( 14) 7 112.679( 54) 6 269.545( 93) 0 16 16 C 3 1.494417( 15) 2 119.943( 55) 1 181.992( 94) 0 17 17 H 1 1.067767( 16) 2 118.935( 56) 3 180.270( 95) 0 18 18 H 2 1.069273( 17) 1 121.874( 57) 6 179.863( 96) 0 19 19 H 4 1.068975( 18) 3 116.739( 58) 2 179.858( 97) 0 20 20 H 5 1.068941( 19) 4 119.009( 59) 3 179.775( 98) 0 21 21 H 7 1.093125( 20) 6 107.291( 60) 1 532.979( 99) 0 22 22 H 9 1.088197( 21) 8 110.260( 61) 7 182.682(100) 0 23 23 H 9 1.087890( 22) 8 112.249( 62) 7 63.325(101) 0 24 24 H 9 1.088127( 23) 8 111.871( 63) 7 301.801(102) 0 25 25 H 10 1.088465( 24) 8 109.179( 64) 7 175.964(103) 0 26 26 H 10 1.087358( 25) 8 112.035( 65) 7 57.466(104) 0 27 27 H 10 1.086113( 26) 8 113.133( 66) 7 295.167(105) 0 28 28 H 11 1.088878( 27) 8 108.691( 67) 7 177.211(106) 0 29 29 H 11 1.085962( 28) 8 113.336( 68) 7 58.425(107) 0 30 30 H 11 1.087028( 29) 8 112.447( 69) 7 295.121(108) 0 31 31 H 13 1.088484( 30) 12 109.693( 70) 7 182.071(109) 0 32 32 H 13 1.085197( 31) 12 113.271( 71) 7 62.282(110) 0 33 33 H 13 1.088281( 32) 12 111.449( 72) 7 300.476(111) 0 34 34 H 14 1.088277( 33) 12 109.606( 73) 7 172.383(112) 0 35 35 H 14 1.088188( 34) 12 111.662( 74) 7 53.801(113) 0 36 36 H 14 1.086885( 35) 12 113.028( 75) 7 291.793(114) 0 37 37 H 15 1.087753( 36) 12 113.015( 76) 7 62.138(115) 0 38 38 H 15 1.086600( 37) 12 112.647( 77) 7 -60.454(116) 0 39 39 H 15 1.088620( 38) 12 109.201( 78) 7 180.809(117) 0 40 40 H 16 1.078077( 39) 3 108.868( 79) 2 -158.084(118) 0 41 41 H 16 1.079787( 40) 3 109.246( 80) 2 81.600(119) 0 42 42 H 16 1.078546( 41) 3 108.951( 81) 2 -39.097(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.360766 3 7 0 1.148958 0.000000 2.065550 4 6 0 2.326893 0.001272 1.414537 5 6 0 2.386420 0.001972 0.053471 6 6 0 1.211546 -0.000658 -0.715280 7 6 0 1.255706 0.000386 -2.202758 8 14 0 0.827426 -1.761394 -2.906095 9 6 0 2.148991 -2.933845 -2.253862 10 6 0 0.887100 -1.716980 -4.782687 11 6 0 -0.857110 -2.358885 -2.315160 12 14 0 0.389752 1.544841 -3.003254 13 6 0 1.317783 1.936130 -4.589282 14 6 0 0.561040 3.000554 -1.818123 15 6 0 -1.435361 1.249954 -3.360167 16 6 0 1.108105 -0.045021 3.558730 17 1 0 -0.934467 0.004405 -0.516601 18 1 0 -0.908037 0.002668 1.925395 19 1 0 3.209626 0.003586 2.017433 20 1 0 3.343002 0.006649 -0.423565 21 1 0 2.300913 0.127161 -2.496683 22 1 0 1.993911 -3.934959 -2.651220 23 1 0 2.130183 -3.013193 -1.169033 24 1 0 3.148773 -2.622689 -2.549899 25 1 0 0.717567 -2.720103 -5.169675 26 1 0 1.856213 -1.390687 -5.152418 27 1 0 0.128616 -1.073306 -5.218609 28 1 0 -1.066877 -3.322818 -2.776121 29 1 0 -1.670078 -1.692975 -2.588950 30 1 0 -0.888857 -2.513356 -1.239633 31 1 0 0.889141 2.820979 -5.056300 32 1 0 1.275788 1.134479 -5.319518 33 1 0 2.365919 2.154049 -4.393635 34 1 0 0.203724 3.908236 -2.300601 35 1 0 1.599003 3.172115 -1.539999 36 1 0 -0.015004 2.875441 -0.904974 37 1 0 -2.017535 1.051698 -2.462963 38 1 0 -1.598928 0.428414 -4.052279 39 1 0 -1.859118 2.141693 -3.818780 40 1 0 2.037562 0.341438 3.944745 41 1 0 0.967859 -1.066223 3.880314 42 1 0 0.295590 0.573600 3.905702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360766 0.000000 3 N 2.363599 1.347896 0.000000 4 C 2.723113 2.327514 1.345864 0.000000 5 C 2.387020 2.721034 2.362156 1.362368 0.000000 6 C 1.406937 2.403708 2.781534 2.404189 1.404035 7 C 2.535536 3.778294 4.269643 3.772567 2.523704 8 Si 3.497504 4.689696 5.284235 4.901352 3.781395 9 C 4.278493 5.127489 5.316468 4.701459 3.741547 10 C 5.158398 6.440263 7.065051 6.590219 5.347072 11 C 3.414519 4.451001 5.364631 5.442321 4.658813 12 Si 3.399702 4.645762 5.353101 5.064780 3.963672 13 C 5.152346 6.394390 6.932813 6.388100 5.141800 14 C 3.552979 4.407201 4.942862 4.750159 3.978237 15 C 3.861783 5.090173 6.138363 6.205768 5.274125 16 C 3.727530 2.461904 1.494417 2.466810 3.731373 17 H 1.067767 2.097083 3.317859 3.790221 3.369463 18 H 2.128776 1.069273 2.061766 3.275019 3.789136 19 H 3.791009 3.276115 2.061233 1.068975 2.129512 20 H 3.369735 3.789399 3.318067 2.100268 1.068941 21 H 3.397616 4.493360 4.707137 3.913331 2.554656 22 H 5.146703 5.962853 6.200465 5.668789 4.792582 23 H 3.870872 4.474024 4.528207 3.974987 3.263647 24 H 4.826516 5.664501 5.672753 4.824667 3.774594 25 H 5.885525 7.110592 7.741675 7.303948 6.121765 26 H 5.650393 6.913834 7.384665 6.729337 5.414969 27 H 5.329391 6.667587 7.433173 7.070061 5.835129 28 H 4.459394 5.412318 6.276370 6.334735 5.566514 29 H 3.515393 4.610378 5.698903 5.905434 5.129367 30 H 2.940020 3.724124 4.625352 4.869191 4.327405 31 H 5.857872 7.065920 7.664605 7.203444 6.024816 32 H 5.586766 6.894989 7.472775 6.909159 5.602239 33 H 5.435212 6.584120 6.916790 6.194420 4.940507 34 H 4.539666 5.359236 5.935574 5.794347 5.056156 35 H 3.871785 4.586236 4.823363 4.394695 3.634415 36 H 3.014526 3.660869 4.294995 4.373266 3.865524 37 H 3.353015 4.449430 5.624960 5.917133 5.179690 38 H 4.377337 5.660492 6.720286 6.743930 5.737773 39 H 4.756705 5.905156 6.946992 7.035033 6.131665 40 H 4.453005 3.308351 2.106555 2.569315 3.921602 41 H 4.138891 2.902017 2.112581 3.011076 4.218778 42 H 3.958648 2.625469 2.107940 3.264912 4.420182 6 7 8 9 10 6 C 0.000000 7 C 1.488134 0.000000 8 Si 2.836795 1.944731 0.000000 9 C 3.442328 3.067618 1.883237 0.000000 10 C 4.426604 3.121098 1.878066 3.077025 0.000000 11 C 3.521390 3.169036 1.882514 3.061205 3.089175 12 Si 2.880753 1.943196 3.336493 4.869819 3.748762 13 C 4.332473 3.073508 4.092096 5.464590 3.683491 14 C 3.262927 3.103467 4.891911 6.158615 5.581226 15 C 3.945323 3.184786 3.794022 5.619222 4.027417 16 C 4.275492 5.763558 6.694676 6.573810 8.510202 17 H 2.155197 2.764055 3.454272 4.599903 4.947804 18 H 3.386121 4.660841 5.428356 5.952707 7.153886 19 H 3.385272 4.650573 5.747275 5.291259 7.388919 20 H 2.151338 2.742694 3.951842 3.663626 5.291909 21 H 2.091997 1.093125 2.430108 3.074378 3.259684 22 H 4.454064 4.029021 2.479927 1.088197 3.269192 23 H 3.182004 3.303779 2.506305 1.087890 4.035334 24 H 3.740819 3.253419 2.501471 1.088127 3.304666 25 H 5.242235 4.061188 2.460688 3.255245 1.088465 26 H 4.694248 3.316049 2.498358 3.296768 1.087358 27 H 4.754291 3.393893 2.511876 4.041440 1.086113 28 H 4.524934 4.094732 2.458317 3.281137 3.228475 29 H 3.831231 3.402475 2.518489 4.029557 3.369306 30 H 3.316669 3.441753 2.507623 3.230169 4.042459 31 H 5.187488 4.028997 5.062147 6.523716 4.546200 32 H 4.742538 3.316740 3.796277 5.168364 2.927471 33 H 4.416518 3.266615 4.462110 5.523798 4.162106 34 H 4.336865 4.048151 5.735880 7.113389 6.186340 35 H 3.301025 3.258368 5.176974 6.172101 5.909744 36 H 3.132468 3.400718 5.120001 6.344302 6.077893 37 H 3.819531 3.447764 4.025377 5.769594 4.635041 38 H 4.383883 3.428247 3.463552 5.346586 3.364008 39 H 4.863163 4.110821 4.825411 6.653945 4.833237 40 H 4.745015 6.206401 7.267761 7.011607 9.040394 41 H 4.723802 6.182579 6.823367 6.520062 8.687785 42 H 4.745758 6.209966 7.220500 7.326492 9.004707 11 12 13 14 15 11 C 0.000000 12 Si 4.155383 0.000000 13 C 5.324372 1.878786 0.000000 14 C 5.566128 1.884934 3.063492 0.000000 15 C 3.801332 1.882919 3.092146 3.070525 0.000000 16 C 6.612006 6.789943 8.388029 6.203656 7.484472 17 H 2.970848 3.210909 5.038941 3.592688 3.144543 18 H 4.854054 5.324860 7.150775 5.015918 5.456278 19 H 6.394606 5.961079 7.138802 5.541508 7.214425 20 H 5.178303 4.212187 5.017729 4.318283 5.744754 21 H 4.023243 2.432893 2.935624 3.426951 3.995750 22 H 3.274946 5.720618 6.219560 7.130814 6.256664 23 H 3.265830 5.212403 6.070741 6.248894 5.973993 24 H 4.021417 5.018570 5.319252 6.233195 6.055426 25 H 3.279991 4.794850 4.730498 6.631992 4.865261 26 H 4.043459 3.922593 3.416831 5.663743 4.584714 27 H 3.324813 3.439577 3.296495 5.324156 3.361156 28 H 1.088878 5.086006 6.052329 6.599463 4.624622 29 H 1.085962 3.859793 5.108723 5.253692 3.051344 30 H 1.087028 4.605884 5.990605 5.730625 4.354060 31 H 6.115082 2.468384 1.088484 3.259707 3.278460 32 H 5.077304 2.513671 1.085197 4.031485 3.347047 33 H 5.922376 2.491893 1.088281 3.256904 4.041680 34 H 6.356286 2.472642 3.219999 1.088277 3.297840 35 H 6.101255 2.500285 3.302253 1.088188 4.026796 36 H 5.485976 2.517360 4.028989 1.086885 3.269189 37 H 3.605622 2.515976 4.053122 3.295893 1.087753 38 H 3.367033 2.510321 3.326979 4.033959 1.086600 39 H 4.849751 2.465508 3.275459 3.255370 1.088620 40 H 7.406571 7.241419 8.711530 6.516261 8.139309 41 H 6.586759 7.384807 8.992810 7.012586 7.972748 42 H 6.973328 6.977524 8.664071 6.222759 7.499767 16 17 18 19 20 16 C 0.000000 17 H 4.558824 0.000000 18 H 2.595166 2.442140 0.000000 19 H 2.606598 4.857453 4.118692 0.000000 20 H 4.566849 4.278482 4.856847 2.444642 0.000000 21 H 6.174177 3.795192 5.465129 4.606330 2.323422 22 H 7.381040 5.352625 6.698628 6.227875 4.724275 23 H 5.675071 4.350132 5.282204 4.518819 3.338577 24 H 6.937150 5.263913 6.586234 5.268924 3.387100 25 H 9.137485 5.639438 7.771492 8.079812 6.070720 26 H 8.846162 5.587931 7.725151 7.428492 5.150256 27 H 8.891482 4.939685 7.298573 7.938050 5.872907 28 H 7.456866 4.024100 5.760933 7.234060 6.005573 29 H 6.944640 2.777922 4.882133 6.921604 5.719142 30 H 5.753679 2.619920 4.043284 5.808704 4.992497 31 H 9.081886 5.645130 7.740594 7.959903 5.950136 32 H 8.957825 5.406506 7.651070 7.671343 5.432838 33 H 8.346144 5.526745 7.434876 6.814553 4.618168 34 H 7.125861 4.440498 5.860761 6.551882 5.347963 35 H 6.048799 4.183323 5.323495 5.028817 3.782608 36 H 5.451158 3.039588 4.130536 5.214044 4.442738 37 H 6.872642 2.461338 4.646412 6.963886 5.829806 38 H 8.091948 3.622473 6.032510 7.755262 6.145578 39 H 8.247047 4.040713 6.202865 8.020290 6.568709 40 H 1.078077 5.371235 3.587352 2.280879 4.571476 41 H 1.079787 4.908967 2.912597 3.104889 5.031475 42 H 1.078546 4.625342 2.386691 3.518818 5.324538 21 22 23 24 25 21 H 0.000000 22 H 4.076635 0.000000 23 H 3.413740 1.750743 0.000000 24 H 2.878085 1.751006 1.759776 0.000000 25 H 4.214117 3.073686 4.252825 3.575399 0.000000 26 H 3.091043 3.570472 4.309865 3.156207 1.750474 27 H 3.683596 4.273157 4.916147 4.317864 1.749627 28 H 4.829333 3.123899 3.591629 4.279377 3.045752 29 H 4.369231 4.295950 4.266278 4.907873 3.662783 30 H 4.327487 3.510539 3.060952 4.246317 4.250715 31 H 3.975097 7.255869 7.119592 6.404804 5.544897 32 H 3.167645 5.773623 5.929562 5.029431 3.897675 33 H 2.776856 6.344321 6.095409 5.179715 5.203523 34 H 4.328184 8.052540 7.273091 7.168573 7.240890 35 H 3.267976 7.204253 6.219147 6.082881 6.976367 36 H 3.930655 7.312090 6.272763 6.553221 7.073503 37 H 4.416436 6.402648 5.949888 6.340302 5.388279 38 H 4.209442 5.823272 5.836441 5.840124 4.065450 39 H 4.807509 7.289357 7.036229 7.027686 5.665799 40 H 6.450369 7.861059 6.116605 7.225044 9.705054 41 H 6.623239 7.207175 5.535124 6.966105 9.203275 42 H 6.723924 8.136622 6.479486 7.748013 9.663798 26 27 28 29 30 26 H 0.000000 27 H 1.757755 0.000000 28 H 4.233719 3.529200 0.000000 29 H 4.370066 3.245674 1.747933 0.000000 30 H 4.909754 4.352155 1.745771 1.761814 0.000000 31 H 4.322337 3.971171 6.838967 5.745712 6.795834 32 H 2.596397 2.490081 5.641316 4.912091 5.885394 33 H 3.660696 4.012721 6.663070 5.860525 6.505841 34 H 6.240365 5.773749 7.357220 5.913362 6.599714 35 H 5.825365 5.806704 7.128749 5.954518 6.213232 36 H 6.304131 5.849845 6.559424 5.142516 5.469438 37 H 5.310775 4.088422 4.487562 2.769446 3.934472 38 H 4.056777 2.569027 3.997924 2.578117 4.131488 39 H 5.297167 4.030735 5.619222 4.031488 5.409518 40 H 9.262371 9.466396 8.260410 7.782969 6.602390 41 H 9.082109 9.137548 7.317138 7.014479 5.635197 42 H 9.399122 9.273253 7.853989 7.154139 6.116100 31 32 33 34 35 31 H 0.000000 32 H 1.750160 0.000000 33 H 1.750655 1.756464 0.000000 34 H 3.040691 4.237559 3.483253 0.000000 35 H 3.604383 4.305949 3.125358 1.751340 0.000000 36 H 4.248994 4.917854 4.284852 1.749937 1.759627 37 H 4.278377 4.360360 4.915012 3.622176 4.292712 38 H 3.594845 3.220003 4.337551 4.292679 4.905732 39 H 3.089630 3.618609 4.263982 3.111408 4.267694 40 H 9.406690 9.329298 8.539436 7.422220 6.187688 41 H 9.745748 9.464398 8.987934 7.970750 6.909533 42 H 9.258536 9.294087 8.698452 7.046022 6.173072 36 37 38 39 40 36 H 0.000000 37 H 3.124660 0.000000 38 H 4.289788 1.757737 0.000000 39 H 3.525536 1.746832 1.748583 0.000000 40 H 5.844140 7.616234 8.785444 8.871153 0.000000 41 H 6.277079 7.323615 8.470441 8.806734 1.769160 42 H 5.342054 6.792571 8.181671 8.171248 1.757808 41 42 41 H 0.000000 42 H 1.772458 0.000000 Interatomic angles: C1-C2-N3=121.5254 C2-N3-C4=119.5463 N3-C4-C5=121.4325 C2-C1-C6=120.557 C1-C6-C7=122.2575 C6-C7-Si8=110.7525 C7-Si8-C9=106.5112 C7-Si8-C10=109.4484 C9-Si8-C10=109.7849 C7-Si8-C11=111.7815 C9-Si8-C11=108.7618 C10-Si8-C11=110.4628 C6-C7-Si12=113.5219 Si8-C7-Si12=118.223 C7-Si12-C13=107.0476 C7-Si12-C14=108.3193 C13-Si12-C14=108.9679 C7-Si12-C15=112.6788 C13-Si12-C15=110.5723 C14-Si12-C15=109.1603 C2-N3-C16=119.9432 C4-N3-C16=120.482 C2-C1-H17=118.9349 C6-C1-H17=120.5077 C1-C2-H18=121.8738 N3-C2-H18=116.6006 N3-C4-H19=116.7392 C5-C4-H19=121.8282 C4-C5-H20=119.009 C6-C7-H21=107.2908 Si8-C7-H21=102.6145 Si12-C7-H21=102.8945 Si8-C9-H22=110.2599 Si8-C9-H23=112.2494 H22-C9-H23=107.1312 Si8-C9-H24=111.8714 H22-C9-H24=107.1376 H23-C9-H24=107.941 Si8-C10-H25=109.1785 Si8-C10-H26=112.0351 H25-C10-H26=107.1261 Si8-C10-H27=113.1332 H25-C10-H27=107.1398 H26-C10-H27=107.9444 Si8-C11-H28=108.6912 Si8-C11-H29=113.336 H28-C11-H29=106.971 Si8-C11-H30=112.4466 H28-C11-H30=106.7043 H29-C11-H30=108.3442 Si12-C13-H31=109.6932 Si12-C13-H32=113.2715 H31-C13-H32=107.2513 Si12-C13-H33=111.4489 H31-C13-H33=107.0751 H32-C13-H33=107.8282 Si12-C14-H34=109.6059 Si12-C14-H35=111.662 H34-C14-H35=107.1572 Si12-C14-H36=113.0276 H34-C14-H36=107.1257 H35-C14-H36=107.9961 Si12-C15-H37=113.0151 Si12-C15-H38=112.6471 H37-C15-H38=107.8789 Si12-C15-H39=109.2006 H37-C15-H39=106.7648 H38-C15-H39=107.0015 N3-C16-H40=108.8684 N3-C16-H41=109.2456 H40-C16-H41=110.1429 N3-C16-H42=108.9505 H40-C16-H42=109.1895 H41-C16-H42=110.4135 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.392190 -0.221513 0.932078 2 6 0 -2.742722 -0.245826 1.096867 3 7 0 -3.582848 -0.084363 0.055262 4 6 0 -3.080922 0.104457 -1.179148 5 6 0 -1.737378 0.137101 -1.402468 6 6 0 -0.830592 -0.024546 -0.342788 7 6 0 0.640293 0.007689 -0.566396 8 14 0 1.392211 1.696538 0.037246 9 6 0 0.584074 3.043818 -1.001182 10 6 0 3.247349 1.695213 -0.255317 11 6 0 1.012413 2.021288 1.852226 12 14 0 1.539501 -1.635572 -0.049552 13 6 0 2.999682 -1.853357 -1.211567 14 6 0 0.341121 -3.069476 -0.296091 15 6 0 2.117383 -1.614245 1.742369 16 6 0 -5.059761 -0.072737 0.283025 17 1 0 -0.765090 -0.358199 1.785418 18 1 0 -3.191955 -0.396109 2.055486 19 1 0 -3.787340 0.225122 -1.972319 20 1 0 -1.381028 0.285914 -2.399214 21 1 0 0.803960 0.045988 -1.646520 22 1 0 0.998248 4.016824 -0.744485 23 1 0 -0.490229 3.100006 -0.839258 24 1 0 0.755248 2.893050 -2.065132 25 1 0 3.653002 2.667829 0.017119 26 1 0 3.495403 1.526155 -1.300418 27 1 0 3.772310 0.951959 0.337668 28 1 0 1.496375 2.950400 2.149189 29 1 0 1.383111 1.244908 2.514893 30 1 0 -0.051014 2.149927 2.037174 31 1 0 3.514931 -2.784442 -0.982662 32 1 0 3.730224 -1.054402 -1.136527 33 1 0 2.677026 -1.913439 -2.249179 34 1 0 0.862965 -4.012044 -0.142502 35 1 0 -0.062107 -3.086757 -1.306665 36 1 0 -0.494544 -3.049407 0.398589 37 1 0 1.298352 -1.522533 2.452288 38 1 0 2.824985 -0.814732 1.944305 39 1 0 2.623686 -2.551549 1.966449 40 1 0 -5.556964 -0.320767 -0.640837 41 1 0 -5.360921 0.909523 0.615301 42 1 0 -5.305172 -0.813405 1.027636 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5586315 0.3059042 0.2452405 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1427.7077243184 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.68111425 A.U. after 11 cycles Convg = 0.9336D-08 -V/T = 2.0050 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016916 -0.000267717 -0.000008716 2 6 -0.000071047 0.000085108 -0.000010471 3 7 0.000300696 -0.000637962 -0.000029367 4 6 -0.000067468 0.000106436 0.000060945 5 6 -0.000049278 -0.000047776 -0.000101654 6 6 -0.000198931 0.000651351 0.000072896 7 6 0.000784311 0.000868795 -0.000004188 8 14 -0.000291863 0.000053793 0.000310773 9 6 0.000029586 0.000015272 -0.000051009 10 6 0.000024255 -0.000062813 0.000044030 11 6 0.000111909 -0.000084569 -0.000077581 12 14 -0.000399336 -0.000152841 -0.000079952 13 6 0.000015633 0.000100842 0.000018156 14 6 0.000240402 0.000082763 -0.000049715 15 6 0.000105561 -0.000234012 -0.000134672 16 6 -0.000107953 0.000472940 0.000003477 17 1 -0.000080673 -0.000126929 -0.000077557 18 1 -0.000007467 -0.000051397 0.000036674 19 1 -0.000013467 -0.000050642 -0.000013957 20 1 -0.000034186 -0.000110190 0.000009541 21 1 -0.000016793 -0.000570996 -0.000037488 22 1 0.000012984 -0.000017732 0.000025616 23 1 -0.000005272 0.000059751 -0.000004106 24 1 0.000018936 -0.000014398 -0.000005728 25 1 0.000047246 -0.000007389 -0.000015575 26 1 -0.000009830 0.000065409 -0.000007627 27 1 -0.000078091 -0.000049141 0.000010525 28 1 -0.000063332 0.000052056 -0.000070809 29 1 -0.000154089 0.000189283 -0.000094873 30 1 0.000120508 0.000052377 0.000012168 31 1 0.000017436 0.000004617 0.000012014 32 1 -0.000030956 0.000042048 -0.000020468 33 1 -0.000024364 -0.000075321 -0.000012198 34 1 0.000017723 0.000011222 0.000001241 35 1 -0.000006344 0.000041175 0.000077337 36 1 0.000031797 -0.000071875 -0.000008403 37 1 -0.000046872 -0.000143340 0.000040085 38 1 -0.000163906 -0.000104895 0.000136790 39 1 0.000105974 0.000023167 0.000064641 40 1 0.000067120 -0.000123149 -0.000003521 41 1 0.000016666 0.000074693 -0.000055599 42 1 -0.000130307 -0.000048013 0.000038321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000868795 RMS 0.000176598 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000066( 1) 3 N 2 -0.000064( 2) 1 -0.000311( 42) 4 C 3 -0.000122( 3) 2 -0.000549( 43) 1 -0.000765( 82) 0 5 C 4 0.000088( 4) 3 -0.000239( 44) 2 -0.000338( 83) 0 6 C 1 0.000090( 5) 2 -0.000059( 45) 3 -0.001162( 84) 0 7 C 6 -0.000067( 6) 1 -0.000550( 46) 2 -0.000420( 85) 0 8 Si 7 -0.000203( 7) 6 -0.000229( 47) 1 0.001239( 86) 0 9 C 8 0.000001( 8) 7 -0.000246( 48) 6 -0.000173( 87) 0 10 C 8 -0.000033( 9) 7 0.000165( 49) 6 -0.000208( 88) 0 11 C 8 -0.000152( 10) 7 -0.000431( 50) 6 0.000756( 89) 0 12 Si 7 -0.000336( 11) 6 -0.000301( 51) 1 -0.001791( 90) 0 13 C 12 0.000006( 12) 7 0.000248( 52) 6 -0.000027( 91) 0 14 C 12 0.000088( 13) 7 -0.000453( 53) 6 0.000634( 92) 0 15 C 12 0.000051( 14) 7 -0.001460( 54) 6 0.000060( 93) 0 16 C 3 -0.000024( 15) 2 -0.000400( 55) 1 -0.000748( 94) 0 17 H 1 0.000108( 16) 2 0.000059( 56) 3 -0.000225( 95) 0 18 H 2 0.000026( 17) 1 0.000055( 57) 6 0.000088( 96) 0 19 H 4 -0.000019( 18) 3 0.000008( 58) 2 0.000091( 97) 0 20 H 5 -0.000035( 19) 4 0.000014( 59) 3 0.000194( 98) 0 21 H 7 -0.000072( 20) 6 0.000126( 60) 1 0.001114( 99) 0 22 H 9 0.000005( 21) 8 0.000060( 61) 7 -0.000032( 100) 0 23 H 9 -0.000008( 22) 8 -0.000087( 62) 7 -0.000080( 101) 0 24 H 9 0.000015( 23) 8 0.000033( 63) 7 -0.000021( 102) 0 25 H 10 0.000005( 24) 8 0.000033( 64) 7 -0.000092( 103) 0 26 H 10 0.000013( 25) 8 0.000008( 65) 7 -0.000124( 104) 0 27 H 10 0.000021( 26) 8 -0.000050( 66) 7 -0.000164( 105) 0 28 H 11 -0.000004( 27) 8 0.000042( 67) 7 -0.000207( 106) 0 29 H 11 0.000255( 28) 8 -0.000119( 68) 7 0.000010( 107) 0 30 H 11 0.000001( 29) 8 -0.000269( 69) 7 0.000031( 108) 0 31 H 13 -0.000008( 30) 12 0.000005( 70) 7 0.000039( 109) 0 32 H 13 -0.000016( 31) 12 0.000038( 71) 7 0.000095( 110) 0 33 H 13 -0.000041( 32) 12 -0.000006( 72) 7 0.000132( 111) 0 34 H 14 0.000003( 33) 12 0.000022( 73) 7 -0.000035( 112) 0 35 H 14 0.000020( 34) 12 0.000160( 74) 7 -0.000067( 113) 0 36 H 14 -0.000016( 35) 12 -0.000116( 75) 7 0.000101( 114) 0 37 H 15 0.000084( 36) 12 0.000061( 76) 7 -0.000242( 115) 0 38 H 15 0.000017( 37) 12 0.000318( 77) 7 0.000341( 116) 0 39 H 15 -0.000050( 38) 12 -0.000223( 78) 7 -0.000081( 117) 0 40 H 16 0.000012( 39) 3 -0.000012( 79) 2 -0.000269( 118) 0 41 H 16 -0.000089( 40) 3 -0.000062( 80) 2 0.000011( 119) 0 42 H 16 0.000083( 41) 3 0.000035( 81) 2 0.000225( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.001791105 RMS 0.000350996 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 6 out of a maximum of 130 on scan point 24 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 3 4 6 5 Trust test=-1.21D+00 RLast= 2.94D-01 DXMaxT set to 2.36D-01 Eigenvalues --- 0.00084 0.00198 0.00294 0.00464 0.00737 Eigenvalues --- 0.00823 0.01698 0.03553 0.03692 0.04206 Eigenvalues --- 0.05449 0.07407 0.07899 0.07969 0.08155 Eigenvalues --- 0.08223 0.08296 0.08408 0.08888 0.08939 Eigenvalues --- 0.09166 0.09300 0.09512 0.09979 0.10202 Eigenvalues --- 0.11003 0.11803 0.13001 0.13556 0.16401 Eigenvalues --- 0.17414 0.17805 0.18329 0.18545 0.18759 Eigenvalues --- 0.18971 0.19572 0.19932 0.20061 0.20276 Eigenvalues --- 0.20689 0.21823 0.22071 0.23006 0.23270 Eigenvalues --- 0.24324 0.24583 0.26959 0.28416 0.29486 Eigenvalues --- 0.29972 0.30217 0.30403 0.30756 0.31243 Eigenvalues --- 0.31688 0.31771 0.32060 0.32505 0.32727 Eigenvalues --- 0.33191 0.33333 0.33431 0.33733 0.33936 Eigenvalues --- 0.34128 0.34215 0.34792 0.35123 0.35190 Eigenvalues --- 0.35679 0.36398 0.36572 0.37458 0.37619 Eigenvalues --- 0.38193 0.38396 0.38413 0.38428 0.38468 Eigenvalues --- 0.38503 0.38529 0.38567 0.38627 0.38642 Eigenvalues --- 0.38702 0.38875 0.39139 0.39290 0.39427 Eigenvalues --- 0.39581 0.39921 0.40219 0.40626 0.40821 Eigenvalues --- 0.41177 0.41257 0.41307 0.41332 0.41608 Eigenvalues --- 0.43473 0.44844 0.46988 0.47282 0.49143 Eigenvalues --- 0.51234 0.51789 0.54071 0.56288 0.58162 Eigenvalues --- 0.61627 0.68681 0.74238 0.78515 0.83955 Eigenvalues --- 1.15615 2.15769 3.50411 24.157761000.00000 RFO step: Lambda=-6.14534980D-06. Quartic linear search produced a step of -0.69503. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57148 -0.00007 0.00069 -0.00008 0.00061 2.57209 r2 2.54715 -0.00006 -0.00094 0.00009 -0.00084 2.54631 r3 2.54331 -0.00012 0.00101 -0.00012 0.00089 2.54421 r4 2.57450 0.00009 -0.00073 0.00006 -0.00067 2.57383 r5 2.65872 0.00009 -0.00076 0.00011 -0.00065 2.65808 r6 2.81216 -0.00007 -0.00067 -0.00002 -0.00069 2.81148 r7 3.67501 -0.00020 0.00111 0.00014 0.00125 3.67626 r8 3.55880 0.00000 0.00010 -0.00014 -0.00004 3.55877 r9 3.54903 -0.00003 -0.00022 -0.00001 -0.00023 3.54880 r10 3.55744 -0.00015 -0.00034 -0.00009 -0.00043 3.55701 r11 3.67211 -0.00034 -0.00144 -0.00018 -0.00161 3.67049 r12 3.55039 0.00001 0.00004 -0.00004 0.00001 3.55040 r13 3.56201 0.00009 0.00011 0.00010 0.00021 3.56222 r14 3.55820 0.00005 0.00012 0.00009 0.00021 3.55841 r15 2.82404 -0.00002 0.00002 -0.00002 0.00000 2.82404 r16 2.01779 0.00011 0.00010 0.00000 0.00010 2.01789 r17 2.02063 0.00003 -0.00024 0.00002 -0.00022 2.02041 r18 2.02007 -0.00002 0.00023 -0.00001 0.00022 2.02029 r19 2.02001 -0.00004 0.00001 0.00001 0.00002 2.02003 r20 2.06571 -0.00007 -0.00046 -0.00012 -0.00058 2.06513 r21 2.05639 0.00001 -0.00009 0.00001 -0.00008 2.05631 r22 2.05581 -0.00001 0.00006 -0.00002 0.00004 2.05585 r23 2.05626 0.00001 0.00005 0.00000 0.00005 2.05631 r24 2.05690 0.00000 -0.00001 0.00001 0.00000 2.05690 r25 2.05481 0.00001 -0.00006 -0.00002 -0.00008 2.05473 r26 2.05246 0.00002 0.00028 -0.00001 0.00027 2.05272 r27 2.05768 0.00000 -0.00001 -0.00002 -0.00002 2.05766 r28 2.05217 0.00026 0.00022 0.00011 0.00034 2.05251 r29 2.05419 0.00000 -0.00005 -0.00004 -0.00009 2.05410 r30 2.05694 -0.00001 0.00002 -0.00003 -0.00001 2.05693 r31 2.05072 -0.00002 0.00000 0.00002 0.00002 2.05075 r32 2.05655 -0.00004 -0.00014 -0.00002 -0.00016 2.05639 r33 2.05654 0.00000 -0.00003 -0.00006 -0.00009 2.05646 r34 2.05638 0.00002 0.00002 0.00003 0.00005 2.05643 r35 2.05392 -0.00002 0.00009 0.00002 0.00011 2.05403 r36 2.05556 0.00008 0.00007 0.00000 0.00007 2.05563 r37 2.05338 0.00002 0.00001 -0.00002 -0.00001 2.05336 r38 2.05719 -0.00005 -0.00007 -0.00002 -0.00009 2.05710 r39 2.03727 0.00001 0.00038 0.00002 0.00040 2.03767 r40 2.04050 -0.00009 -0.00009 -0.00004 -0.00012 2.04038 r41 2.03816 0.00008 -0.00032 0.00003 -0.00029 2.03787 a1 2.12102 -0.00031 -0.00002 0.00002 0.00000 2.12102 a2 2.08648 -0.00055 0.00003 0.00002 0.00005 2.08653 a3 2.11940 -0.00024 0.00004 -0.00004 -0.00001 2.11939 a4 2.10412 -0.00006 0.00000 -0.00003 -0.00002 2.10409 a5 2.13380 -0.00055 -0.00022 0.00010 -0.00012 2.13368 a6 1.93300 -0.00023 -0.00545 0.00012 -0.00532 1.92767 a7 1.85897 -0.00025 -0.00168 -0.00024 -0.00192 1.85705 a8 1.91023 0.00017 -0.00037 0.00018 -0.00019 1.91005 a9 1.95096 -0.00043 0.00126 0.00016 0.00142 1.95237 a10 1.98133 -0.00030 0.00353 -0.00086 0.00266 1.98400 a11 1.86833 0.00025 0.00177 0.00071 0.00248 1.87081 a12 1.89053 -0.00045 -0.00131 -0.00114 -0.00244 1.88808 a13 1.96662 -0.00146 -0.00163 -0.00033 -0.00195 1.96466 a14 2.09340 -0.00040 0.00398 -0.00027 0.00371 2.09711 a15 2.07580 0.00006 -0.00005 -0.00001 -0.00006 2.07575 a16 2.12710 0.00006 -0.00058 0.00006 -0.00052 2.12658 a17 2.03748 0.00001 -0.00066 0.00004 -0.00061 2.03687 a18 2.07710 0.00001 0.00040 0.00000 0.00040 2.07750 a19 1.87258 0.00013 0.00168 0.00050 0.00217 1.87475 a20 1.92440 0.00006 0.00125 0.00005 0.00130 1.92570 a21 1.95912 -0.00009 -0.00130 0.00019 -0.00110 1.95802 a22 1.95252 0.00003 -0.00005 -0.00022 -0.00027 1.95225 a23 1.90552 0.00003 0.00021 -0.00011 0.00010 1.90563 a24 1.95538 0.00001 0.00130 0.00026 0.00156 1.95694 a25 1.97455 -0.00005 -0.00168 -0.00013 -0.00180 1.97274 a26 1.89702 0.00004 0.00021 -0.00001 0.00020 1.89722 a27 1.97809 -0.00012 0.00009 -0.00026 -0.00017 1.97792 a28 1.96256 -0.00027 -0.00087 0.00016 -0.00071 1.96186 a29 1.91451 0.00000 -0.00060 -0.00011 -0.00070 1.91381 a30 1.97696 0.00004 -0.00018 -0.00011 -0.00029 1.97667 a31 1.94515 -0.00001 0.00083 0.00023 0.00106 1.94621 a32 1.91298 0.00002 0.00129 0.00058 0.00186 1.91485 a33 1.94887 0.00016 -0.00056 -0.00009 -0.00066 1.94821 a34 1.97270 -0.00012 -0.00061 -0.00044 -0.00105 1.97166 a35 1.97248 0.00006 0.00074 0.00057 0.00132 1.97380 a36 1.96606 0.00032 0.00132 -0.00031 0.00102 1.96708 a37 1.90591 -0.00022 -0.00183 -0.00004 -0.00187 1.90404 a38 1.90011 -0.00001 0.00063 0.00014 0.00077 1.90088 a39 1.90669 -0.00006 -0.00015 -0.00019 -0.00035 1.90635 a40 1.90155 0.00004 -0.00042 0.00003 -0.00039 1.90116 d1 0.00109 -0.00077 -0.00091 -0.00017 -0.00107 0.00001 d2 -0.00051 -0.00034 0.00096 0.00015 0.00111 0.00060 d3 0.00054 -0.00116 -0.00095 -0.00012 -0.00107 -0.00053 d4 3.14244 -0.00042 -0.00240 0.00010 -0.00230 3.14014 d6 5.20816 -0.00017 0.01380 -0.00393 0.00986 5.21802 d7 3.13775 -0.00021 0.01292 -0.00358 0.00934 3.14709 d8 0.99609 0.00076 0.01383 -0.00333 0.01050 1.00660 d10 2.57921 -0.00003 0.01117 0.00222 0.01338 2.59259 d11 0.53081 0.00063 0.01156 0.00206 0.01361 0.54442 d12 4.70445 0.00006 0.00994 0.00239 0.01234 4.71679 d13 3.17637 -0.00075 -0.00400 -0.00218 -0.00618 3.17018 d14 3.14631 -0.00022 -0.00079 -0.00058 -0.00137 3.14494 d15 3.13920 0.00009 -0.00071 0.00005 -0.00066 3.13853 d16 3.13911 0.00009 0.00123 0.00020 0.00143 3.14053 d17 3.13767 0.00019 0.00158 0.00019 0.00176 3.13943 d18 9.30224 0.00111 0.01031 0.00149 0.01181 9.31404 d19 3.18840 -0.00003 -0.01119 -0.00046 -0.01165 3.17674 d20 1.10523 -0.00008 -0.01146 -0.00067 -0.01213 1.09309 d21 5.26743 -0.00002 -0.01015 -0.00058 -0.01073 5.25670 d22 3.07115 -0.00009 -0.02463 0.00002 -0.02460 3.04655 d23 1.00297 -0.00012 -0.02591 -0.00009 -0.02599 0.97698 d24 5.15163 -0.00016 -0.02576 -0.00023 -0.02599 5.12564 d25 3.09292 -0.00021 -0.00859 -0.00013 -0.00872 3.08421 d26 1.01971 0.00001 -0.00846 0.00017 -0.00829 1.01142 d27 5.15083 0.00003 -0.00838 0.00016 -0.00822 5.14261 d28 3.17774 0.00004 0.02370 0.00540 0.02910 3.20684 d29 1.08702 0.00009 0.02441 0.00562 0.03002 1.11704 d30 5.24429 0.00013 0.02396 0.00547 0.02943 5.27371 d31 3.00865 -0.00003 -0.00150 0.00167 0.00017 3.00882 d32 0.93900 -0.00007 -0.00213 0.00129 -0.00084 0.93816 d33 5.09275 0.00010 -0.00067 0.00185 0.00117 5.09392 d34 1.08452 -0.00024 -0.00565 0.00108 -0.00457 1.07995 d35 -1.05512 0.00034 -0.00607 0.00123 -0.00484 -1.05996 d36 3.15572 -0.00008 -0.00625 0.00134 -0.00491 3.15080 d37 -2.75908 -0.00027 0.11037 -0.00176 0.10861 -2.65048 d38 1.42418 0.00001 0.10794 -0.00143 0.10651 1.53069 d39 -0.68237 0.00022 0.11110 -0.00116 0.10994 -0.57243 d5 11.24404 0.00124 0.00622 0.00162 0.00784 11.25188 d9 7.33038 -0.00179 0.00000 0.00000 0.00000 7.33038 Item Value Threshold Converged? Maximum Force 0.001460 0.002500 YES RMS Force 0.000312 0.001667 YES Maximum Displacement 0.109939 0.010000 NO RMS Displacement 0.018631 0.006667 NO Predicted change in Energy=-1.269509D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.361090( 1) 3 3 N 2 1.347449( 2) 1 121.526( 42) 4 4 C 3 1.346337( 3) 2 119.549( 43) 1 0.001( 82) 0 5 5 C 4 1.362013( 4) 3 121.432( 44) 2 0.034( 83) 0 6 6 C 1 1.406593( 5) 2 120.556( 45) 3 -0.030( 84) 0 7 7 C 6 1.487771( 6) 1 122.251( 46) 2 179.917( 85) 0 8 8 Si 7 1.945393( 7) 6 110.448( 47) 1 644.685( 86) 0 9 9 C 8 1.883219( 8) 7 106.401( 48) 6 298.970( 87) 0 10 10 C 8 1.877942( 9) 7 109.438( 49) 6 180.315( 88) 0 11 11 C 8 1.882287( 10) 7 111.863( 50) 6 57.674( 89) 0 12 12 Si 7 1.942341( 11) 6 113.675( 51) 1 420.000( 90) 0 13 13 C 12 1.878789( 12) 7 107.190( 52) 6 148.544( 91) 0 14 14 C 12 1.885044( 13) 7 108.179( 53) 6 31.193( 92) 0 15 15 C 12 1.883030( 14) 7 112.567( 54) 6 270.252( 93) 0 16 16 C 3 1.494416( 15) 2 120.156( 55) 1 181.638( 94) 0 17 17 H 1 1.067821( 16) 2 118.932( 56) 3 180.192( 95) 0 18 18 H 2 1.069157( 17) 1 121.844( 57) 6 179.825( 96) 0 19 19 H 4 1.069093( 18) 3 116.704( 58) 2 179.939( 97) 0 20 20 H 5 1.068952( 19) 4 119.032( 59) 3 179.876( 98) 0 21 21 H 7 1.092817( 20) 6 107.415( 60) 1 533.655( 99) 0 22 22 H 9 1.088153( 21) 8 110.334( 61) 7 182.014(100) 0 23 23 H 9 1.087911( 22) 8 112.186( 62) 7 62.630(101) 0 24 24 H 9 1.088154( 23) 8 111.856( 63) 7 301.187(102) 0 25 25 H 10 1.088467( 24) 8 109.184( 64) 7 174.554(103) 0 26 26 H 10 1.087317( 25) 8 112.125( 65) 7 55.977(104) 0 27 27 H 10 1.086255( 26) 8 113.030( 66) 7 293.677(105) 0 28 28 H 11 1.088867( 27) 8 108.703( 67) 7 176.712(106) 0 29 29 H 11 1.086140( 28) 8 113.326( 68) 7 57.950(107) 0 30 30 H 11 1.086981( 29) 8 112.406( 69) 7 294.650(108) 0 31 31 H 13 1.088480( 30) 12 109.653( 70) 7 183.738(109) 0 32 32 H 13 1.085209( 31) 12 113.255( 71) 7 64.002(110) 0 33 33 H 13 1.088197( 32) 12 111.510( 72) 7 302.162(111) 0 34 34 H 14 1.088231( 33) 12 109.713( 73) 7 172.393(112) 0 35 35 H 14 1.088215( 34) 12 111.624( 74) 7 53.753(113) 0 36 36 H 14 1.086944( 35) 12 112.968( 75) 7 291.860(114) 0 37 37 H 15 1.087790( 36) 12 113.091( 76) 7 61.877(115) 0 38 38 H 15 1.086592( 37) 12 112.705( 77) 7 -60.732(116) 0 39 39 H 15 1.088571( 38) 12 109.094( 78) 7 180.528(117) 0 40 40 H 16 1.078287( 39) 3 108.912( 79) 2 -151.861(118) 0 41 41 H 16 1.079722( 40) 3 109.226( 80) 2 87.702(119) 0 42 42 H 16 1.078392( 41) 3 108.928( 81) 2 -32.798(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.361090 3 7 0 1.148575 0.000000 2.065643 4 6 0 2.326960 0.000015 1.414466 5 6 0 2.386538 0.000728 0.053757 6 6 0 1.211267 0.000639 -0.715078 7 6 0 1.255280 -0.001168 -2.202196 8 14 0 0.815721 -1.765865 -2.892984 9 6 0 2.122968 -2.941714 -2.218449 10 6 0 0.889026 -1.738582 -4.769296 11 6 0 -0.878636 -2.344062 -2.311740 12 14 0 0.387352 1.537275 -3.010025 13 6 0 1.298859 1.912700 -4.609419 14 6 0 0.577281 3.001987 -1.838729 15 6 0 -1.441411 1.240924 -3.347079 16 6 0 1.113123 -0.036940 3.559182 17 1 0 -0.934550 0.003124 -0.516573 18 1 0 -0.908231 0.002299 1.925187 19 1 0 3.209390 0.001025 2.018019 20 1 0 3.342972 0.002733 -0.423621 21 1 0 2.300691 0.115015 -2.498616 22 1 0 1.957365 -3.948453 -2.596771 23 1 0 2.102095 -2.999791 -1.132290 24 1 0 3.126500 -2.647125 -2.518812 25 1 0 0.737985 -2.747856 -5.147864 26 1 0 1.854737 -1.399729 -5.136502 27 1 0 0.122403 -1.111539 -5.215454 28 1 0 -1.096516 -3.306000 -2.773082 29 1 0 -1.682581 -1.669406 -2.591404 30 1 0 -0.917923 -2.496561 -1.236227 31 1 0 0.885858 2.811418 -5.063868 32 1 0 1.222209 1.116873 -5.343220 33 1 0 2.355738 2.101219 -4.431540 34 1 0 0.219469 3.908296 -2.323312 35 1 0 1.618921 3.170000 -1.572330 36 1 0 0.010535 2.885504 -0.918577 37 1 0 -2.015902 1.047941 -2.443749 38 1 0 -1.613160 0.415777 -4.032876 39 1 0 -1.867702 2.131130 -3.806203 40 1 0 1.996797 0.448221 3.941858 41 1 0 1.079057 -1.064584 3.888707 42 1 0 0.239436 0.494423 3.901604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361090 0.000000 3 N 2.363494 1.347449 0.000000 4 C 2.723133 2.327572 1.346337 0.000000 5 C 2.387144 2.721155 2.362253 1.362013 0.000000 6 C 1.406593 2.403672 2.781427 2.404106 1.404410 7 C 2.534836 3.777927 4.269173 3.772100 2.523702 8 Si 3.486120 4.677694 5.274187 4.894516 3.777777 9 C 4.252316 5.096447 5.287397 4.679043 3.726976 10 C 5.153564 6.433869 7.057367 6.582498 5.341309 11 C 3.407458 4.444807 5.363366 5.445654 4.664223 12 Si 3.401986 4.649721 5.357712 5.069651 3.967931 13 C 5.156762 6.402533 6.945319 6.403322 5.155956 14 C 3.567366 4.425383 4.958066 4.759883 3.982771 15 C 3.849739 5.077835 6.127436 6.197804 5.268487 16 C 3.729367 2.464146 1.494416 2.464665 3.729747 17 H 1.067821 2.097382 3.317719 3.790299 3.369705 18 H 2.128670 1.069157 2.061598 3.275256 3.789164 19 H 3.791119 3.275933 2.061365 1.069093 2.129650 20 H 3.369706 3.789546 3.318406 2.100202 1.068952 21 H 3.398454 4.494857 4.708828 3.914859 2.556372 22 H 5.115152 5.923363 6.162997 5.640658 4.775513 23 H 3.834009 4.431082 4.487173 3.941492 3.238939 24 H 4.809021 5.642332 5.651255 4.808044 3.765206 25 H 5.881823 7.103648 7.730070 7.289706 6.109771 26 H 5.637636 6.900579 7.370807 6.715464 5.402118 27 H 5.333991 6.670939 7.436593 7.074705 5.841919 28 H 4.452186 5.405863 6.275613 6.339201 5.572892 29 H 3.511890 4.608710 5.700039 5.908500 5.132636 30 H 2.933199 3.717721 4.626616 4.877327 4.338199 31 H 5.859315 7.068868 7.668312 7.207604 6.028441 32 H 5.593854 6.905720 7.492935 6.937879 5.632832 33 H 5.440879 6.596907 6.934389 6.212219 4.952867 34 H 4.552002 5.375664 5.949869 5.804064 5.061199 35 H 3.891276 4.612457 4.848193 4.412605 3.643856 36 H 3.028205 3.677380 4.304281 4.374352 3.861703 37 H 3.336758 4.431573 5.607737 5.902916 5.168720 38 H 4.363398 5.645354 6.707606 6.735795 5.733273 39 H 4.745230 5.893296 6.936730 7.027960 6.126701 40 H 4.441435 3.293701 2.107265 2.587974 3.933126 41 H 4.173697 2.947296 2.112282 2.968586 4.189420 42 H 3.940088 2.599230 2.107544 3.284517 4.433927 6 7 8 9 10 6 C 0.000000 7 C 1.487771 0.000000 8 Si 2.832008 1.945393 0.000000 9 C 3.427647 3.065935 1.883219 0.000000 10 C 4.423281 3.121339 1.877942 3.078467 0.000000 11 C 3.523443 3.170923 1.882287 3.061946 3.087202 12 Si 2.882164 1.942341 3.332856 4.868294 3.752059 13 C 4.339302 3.075631 4.087959 5.473684 3.677687 14 C 3.266897 3.100117 4.888836 6.153122 5.581972 15 C 3.937313 3.182088 3.787033 5.610085 4.041175 16 C 4.275551 5.763242 6.686409 6.545114 8.503491 17 H 2.154981 2.763458 3.440945 4.573496 4.944151 18 H 3.385746 4.660052 5.414165 5.918201 7.146811 19 H 3.385604 4.650674 5.741907 5.271403 7.380919 20 H 2.151538 2.742591 3.951289 3.657811 5.285728 21 H 2.093069 1.092817 2.428657 3.074683 3.253400 22 H 4.437653 4.028608 2.480884 1.088153 3.277918 23 H 3.157566 3.294470 2.505469 1.087911 4.036087 24 H 3.732590 3.256195 2.501265 1.088154 3.300973 25 H 5.237158 4.060647 2.460658 3.246110 1.088467 26 H 4.682316 3.305371 2.499397 3.311299 1.087317 27 H 4.761927 3.405298 2.510517 4.041514 1.086255 28 H 4.527152 4.096189 2.458260 3.287156 3.222428 29 H 3.831972 3.400813 2.518286 4.029896 3.370632 30 H 3.322808 3.447158 2.506847 3.226444 4.040071 31 H 5.188289 4.029426 5.066475 6.536465 4.559526 32 H 4.760861 3.334237 3.805137 5.200739 2.931557 33 H 4.419767 3.255919 4.437696 5.512089 4.124245 34 H 4.340491 4.046168 5.733772 7.110340 6.190184 35 H 3.308461 3.253502 5.172235 6.166408 5.903179 36 H 3.131391 3.395576 5.116819 6.333127 6.081279 37 H 3.807856 3.443778 4.017139 5.753116 4.648816 38 H 4.376929 3.428291 3.458089 5.340743 3.382974 39 H 4.855316 4.107620 4.818848 6.646815 4.847863 40 H 4.743885 6.204934 7.280947 7.032565 9.049502 41 H 4.727263 6.185548 6.822937 6.473849 8.686277 42 H 4.743630 6.207570 7.183831 7.267034 8.977349 11 12 13 14 15 11 C 0.000000 12 Si 4.141872 0.000000 13 C 5.304794 1.878789 0.000000 14 C 5.560906 1.885044 3.063323 0.000000 15 C 3.773694 1.883030 3.090933 3.074342 0.000000 16 C 6.614956 6.794069 8.400097 6.217687 7.473621 17 H 2.955509 3.212218 5.038450 3.609280 3.130626 18 H 4.843329 5.328322 7.156952 5.037057 5.441991 19 H 6.399859 5.967008 7.157343 5.550520 7.207743 20 H 5.185982 4.216633 5.034608 4.318229 5.741954 21 H 4.023693 2.438284 2.948020 3.426397 3.998861 22 H 3.270813 5.720921 6.231974 7.126562 6.248542 23 H 3.271978 5.201076 6.071917 6.232611 5.953602 24 H 4.021920 5.025278 5.338812 6.234861 6.055474 25 H 3.289395 4.801629 4.724964 6.636030 4.889065 26 H 4.042570 3.911664 3.399853 5.646442 4.586902 27 H 3.309494 3.456924 3.301113 5.341374 3.386801 28 H 1.088867 5.071027 6.028663 6.592822 4.595970 29 H 1.086140 3.839618 5.078666 5.243606 3.016493 30 H 1.086981 4.595861 5.977803 5.729980 4.324179 31 H 6.104639 2.467836 1.088480 3.245467 3.290895 32 H 5.057815 2.513468 1.085209 4.031258 3.330891 33 H 5.891965 2.492645 1.088197 3.270621 4.041596 34 H 6.348067 2.474167 3.220835 1.088231 3.304768 35 H 6.098312 2.499904 3.302598 1.088215 4.029478 36 H 5.484514 2.516717 4.028453 1.086944 3.272676 37 H 3.580012 2.517091 4.052848 3.302869 1.087790 38 H 3.334449 2.511181 3.324611 4.037424 1.086592 39 H 4.820686 2.464109 3.274138 3.256883 1.088571 40 H 7.427816 7.218382 8.703801 6.477031 8.098040 41 H 6.626852 7.405446 9.007257 7.042180 8.001545 42 H 6.921902 6.991426 8.693181 6.273231 7.478362 16 17 18 19 20 16 C 0.000000 17 H 4.561398 0.000000 18 H 2.599490 2.441903 0.000000 19 H 2.602107 4.857612 4.118668 0.000000 20 H 4.564703 4.278532 4.856915 2.445292 0.000000 21 H 6.174976 3.795761 5.466254 4.608549 2.324771 22 H 7.342237 5.320279 6.653435 6.201793 4.717453 23 H 5.636174 4.314837 5.236676 4.489482 3.325227 24 H 6.914388 5.246419 6.561070 5.253799 3.385030 25 H 9.127017 5.640401 7.765400 8.063130 6.055590 26 H 8.833012 5.576008 7.711494 7.415145 5.137411 27 H 8.895533 4.943592 7.300109 7.942947 5.880079 28 H 7.461020 4.008537 5.749263 7.240986 6.014709 29 H 6.950583 2.768001 4.877890 6.925929 5.722894 30 H 5.759412 2.601270 4.029756 5.819172 5.006198 31 H 9.084149 5.646086 7.743177 7.965565 5.954663 32 H 8.977524 5.402644 7.655769 7.705962 5.471874 33 H 8.364655 5.527654 7.447613 6.836398 4.630517 34 H 7.139134 4.454933 5.880329 6.561520 5.349628 35 H 6.072291 4.202849 5.352893 5.046048 3.784636 36 H 5.459552 3.059887 4.152590 5.213107 4.434014 37 H 6.855869 2.444375 4.626868 6.950329 5.821590 38 H 8.079413 3.604883 6.013851 7.748699 6.144963 39 H 8.236185 4.027511 6.188808 8.014722 6.566815 40 H 1.078287 5.354299 3.564407 2.317654 4.589995 41 H 1.079722 4.959950 2.990479 3.028748 4.986045 42 H 1.078392 4.597815 2.337851 3.551332 5.346145 21 22 23 24 25 21 H 0.000000 22 H 4.079128 0.000000 23 H 3.407096 1.750889 0.000000 24 H 2.883017 1.751117 1.759608 0.000000 25 H 4.201976 3.071872 4.248424 3.553459 0.000000 26 H 3.074373 3.599550 4.319155 3.166336 1.750631 27 H 3.691961 4.274654 4.914967 4.319086 1.749584 28 H 4.829047 3.125703 3.607918 4.281662 3.052296 29 H 4.365687 4.294566 4.268806 4.908000 3.682076 30 H 4.332833 3.496621 3.063422 4.245593 4.255125 31 H 3.981564 7.275338 7.120862 6.426000 5.561874 32 H 3.202907 5.808698 5.954246 5.076543 3.899842 33 H 2.772044 6.334320 6.080270 5.176811 5.161761 34 H 4.330265 8.051309 7.258407 7.173744 7.249229 35 H 3.264315 7.199751 6.204306 6.083385 6.970044 36 H 3.926442 7.301332 6.249559 6.548280 7.081723 37 H 4.416598 6.385470 5.921314 6.332728 5.413336 38 H 4.214575 5.818725 5.820878 5.842785 4.096298 39 H 4.811445 7.283900 7.016797 7.030729 5.691587 40 H 6.456244 7.879466 6.135704 7.252424 9.717128 41 H 6.609217 7.151892 5.477412 6.910337 9.198334 42 H 6.734652 8.057252 6.404617 7.708839 9.625684 26 27 28 29 30 26 H 0.000000 27 H 1.757915 0.000000 28 H 4.234326 3.502371 0.000000 29 H 4.366104 3.233391 1.747832 0.000000 30 H 4.909464 4.339909 1.746142 1.762212 0.000000 31 H 4.321778 3.999428 6.826441 5.726057 6.788159 32 H 2.603097 2.488316 5.616395 4.875822 5.874050 33 H 3.606191 3.990503 6.626202 5.823378 6.485866 34 H 6.226016 5.794191 7.347120 5.899189 6.595271 35 H 5.800117 5.817516 7.124182 5.946283 6.217593 36 H 6.289292 5.869583 6.557398 5.139280 5.470791 37 H 5.312613 4.113156 4.462122 2.741693 3.902199 38 H 4.066984 2.596799 3.963032 2.535873 4.097110 39 H 5.300303 4.057266 5.587884 3.994256 5.377953 40 H 9.265621 9.476422 8.291754 7.791385 6.631735 41 H 9.064679 9.154405 7.357750 7.069957 5.683611 42 H 9.374666 9.258161 7.796115 7.108829 6.056630 31 32 33 34 35 31 H 0.000000 32 H 1.750043 0.000000 33 H 1.750648 1.756413 0.000000 34 H 3.026196 4.232892 3.503398 0.000000 35 H 3.585637 4.311881 3.140107 1.751434 0.000000 36 H 4.237347 4.916672 4.296042 1.750153 1.759328 37 H 4.288949 4.347073 4.916497 3.632220 4.298191 38 H 3.612081 3.201227 4.330334 4.298700 4.907787 39 H 3.102677 3.597039 4.269588 3.116659 4.269189 40 H 9.376672 9.341293 8.542543 7.374508 6.160937 41 H 9.757526 9.487240 8.993260 8.003600 6.931529 42 H 9.282564 9.317728 8.746531 7.099612 6.247051 36 37 38 39 40 36 H 0.000000 37 H 3.131970 0.000000 38 H 4.293576 1.757031 0.000000 39 H 3.526363 1.746867 1.748888 0.000000 40 H 5.788732 7.565540 8.753812 8.820374 0.000000 41 H 6.313075 7.358093 8.496527 8.837851 1.770213 42 H 5.385518 6.756954 8.148268 8.156539 1.758430 41 42 41 H 0.000000 42 H 1.770773 0.000000 Interatomic angles: C1-C2-N3=121.5256 C2-N3-C4=119.5493 N3-C4-C5=121.4322 C2-C1-C6=120.5557 C1-C6-C7=122.2509 C6-C7-Si8=110.4476 C7-Si8-C9=106.401 C7-Si8-C10=109.4378 C9-Si8-C10=109.8675 C7-Si8-C11=111.8628 C9-Si8-C11=108.811 C10-Si8-C11=110.3729 C6-C7-Si12=113.6746 Si8-C7-Si12=118.0238 C7-Si12-C13=107.1897 C7-Si12-C14=108.1793 C13-Si12-C14=108.9542 C7-Si12-C15=112.5668 C13-Si12-C15=110.5024 C14-Si12-C15=109.3513 C2-N3-C16=120.1556 C4-N3-C16=120.2747 C2-C1-H17=118.9315 C6-C1-H17=120.5124 C1-C2-H18=121.8441 N3-C2-H18=116.6302 N3-C4-H19=116.704 C5-C4-H19=121.8637 C4-C5-H20=119.0319 C6-C7-H21=107.4153 Si8-C7-H21=102.4901 Si12-C7-H21=103.3232 Si8-C9-H22=110.3343 Si8-C9-H23=112.1863 H22-C9-H23=107.1458 Si8-C9-H24=111.8557 H22-C9-H24=107.1487 H23-C9-H24=107.9226 Si8-C10-H25=109.1844 Si8-C10-H26=112.1245 H25-C10-H26=107.1428 Si8-C10-H27=113.0299 H25-C10-H27=107.1257 H26-C10-H27=107.9514 Si8-C11-H28=108.7026 Si8-C11-H29=113.3265 H28-C11-H29=106.9502 Si8-C11-H30=112.4061 H28-C11-H30=106.741 H29-C11-H30=108.3705 Si12-C13-H31=109.653 Si12-C13-H32=113.2549 H31-C13-H32=107.2403 Si12-C13-H33=111.5096 H31-C13-H33=107.0807 H32-C13-H33=107.8288 Si12-C14-H34=109.7127 Si12-C14-H35=111.6245 H34-C14-H35=107.1668 Si12-C14-H36=112.9676 H34-C14-H36=107.1439 H35-C14-H36=107.9631 Si12-C15-H37=113.0905 Si12-C15-H38=112.7053 H37-C15-H38=107.8135 Si12-C15-H39=109.0937 H37-C15-H39=106.7687 H38-C15-H39=107.0326 N3-C16-H40=108.9123 N3-C16-H41=109.2257 H40-C16-H41=110.2294 N3-C16-H42=108.9283 H40-C16-H42=109.2423 H41-C16-H42=110.2734 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.388026 -0.222122 0.930752 2 6 0 -2.738467 -0.247360 1.098790 3 7 0 -3.580900 -0.091719 0.058742 4 6 0 -3.081931 0.093427 -1.177937 5 6 0 -1.739306 0.126704 -1.404495 6 6 0 -0.829761 -0.031580 -0.346174 7 6 0 0.640228 0.004247 -0.572691 8 14 0 1.380379 1.697743 0.034600 9 6 0 0.547848 3.040139 -0.990767 10 6 0 3.232862 1.716321 -0.273016 11 6 0 1.015177 2.009919 1.854539 12 14 0 1.550186 -1.629746 -0.048541 13 6 0 3.023293 -1.837491 -1.195993 14 6 0 0.364431 -3.072139 -0.307149 15 6 0 2.112894 -1.599025 1.748183 16 6 0 -5.058331 -0.088088 0.283389 17 1 0 -0.758821 -0.352903 1.783535 18 1 0 -3.184764 -0.393497 2.059290 19 1 0 -3.790928 0.210850 -1.969451 20 1 0 -1.385068 0.274057 -2.402223 21 1 0 0.803823 0.048395 -1.652292 22 1 0 0.943824 4.018475 -0.725931 23 1 0 -0.527211 3.074370 -0.827591 24 1 0 0.720594 2.901768 -2.056173 25 1 0 3.627263 2.699307 -0.022124 26 1 0 3.476653 1.529858 -1.316116 27 1 0 3.771275 0.991856 0.331312 28 1 0 1.500052 2.937807 2.153789 29 1 0 1.393062 1.229797 2.508996 30 1 0 -0.047027 2.135023 2.048448 31 1 0 3.525802 -2.778541 -0.979897 32 1 0 3.760874 -1.048087 -1.093553 33 1 0 2.714873 -1.871994 -2.238997 34 1 0 0.889949 -4.012031 -0.150053 35 1 0 -0.029915 -3.090241 -1.321237 36 1 0 -0.477774 -3.057247 0.379812 37 1 0 1.288341 -1.509302 2.451994 38 1 0 2.814717 -0.795482 1.954205 39 1 0 2.621700 -2.533523 1.978002 40 1 0 -5.548305 -0.445202 -0.608294 41 1 0 -5.381088 0.917118 0.509640 42 1 0 -5.288967 -0.748275 1.104296 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5597376 0.3060072 0.2455185 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1428.2266349267 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.68114723 A.U. after 11 cycles Convg = 0.5515D-08 -V/T = 2.0050 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000026068 -0.000018492 -0.000011826 2 6 -0.000002751 -0.000018189 0.000003385 3 7 0.000079210 0.000066711 -0.000012506 4 6 -0.000022533 -0.000005381 0.000020601 5 6 0.000001601 -0.000035212 -0.000025815 6 6 -0.000229106 0.000430020 0.000061769 7 6 0.000292005 -0.000157426 -0.000149951 8 14 -0.000104291 0.000041256 0.000063859 9 6 0.000035622 -0.000022397 -0.000023433 10 6 0.000006999 -0.000015285 0.000007974 11 6 -0.000011407 -0.000014158 -0.000034374 12 14 0.000001353 -0.000079319 0.000020051 13 6 -0.000014240 0.000001445 -0.000002466 14 6 0.000018254 0.000018044 -0.000005595 15 6 0.000008095 0.000039876 0.000009129 16 6 -0.000052882 -0.000032809 0.000005880 17 1 0.000012500 -0.000029811 0.000023927 18 1 -0.000004047 0.000000155 0.000007946 19 1 -0.000002051 -0.000002347 -0.000006428 20 1 -0.000032688 0.000001472 0.000033110 21 1 0.000021370 -0.000081450 -0.000009078 22 1 -0.000005652 -0.000000488 -0.000003459 23 1 0.000013718 -0.000047619 -0.000034005 24 1 0.000002084 -0.000006746 -0.000010576 25 1 0.000027722 -0.000006820 -0.000005428 26 1 -0.000009172 0.000035073 0.000002702 27 1 -0.000028186 -0.000019371 0.000003695 28 1 -0.000006119 0.000012137 -0.000020329 29 1 0.000007300 -0.000013079 0.000029806 30 1 0.000016082 -0.000037422 -0.000006501 31 1 0.000000876 0.000010345 0.000005643 32 1 -0.000007201 0.000026844 0.000001455 33 1 0.000001303 -0.000018213 -0.000002033 34 1 -0.000003469 -0.000000639 0.000006105 35 1 -0.000001394 0.000013285 0.000001423 36 1 0.000006339 -0.000028376 0.000008434 37 1 0.000020050 -0.000005429 0.000026775 38 1 0.000014288 0.000007989 0.000017923 39 1 -0.000030562 -0.000006600 0.000000033 40 1 -0.000009842 -0.000007803 -0.000013783 41 1 0.000007767 -0.000009904 0.000014732 42 1 0.000009121 0.000016133 0.000001231 ------------------------------------------------------------------- Cartesian Forces: Max 0.000430020 RMS 0.000059824 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000028( 1) 3 N 2 -0.000010( 2) 1 0.000088( 42) 4 C 3 -0.000059( 3) 2 -0.000078( 43) 1 -0.000165( 82) 0 5 C 4 -0.000009( 4) 3 -0.000049( 44) 2 -0.000074( 83) 0 6 C 1 0.000057( 5) 2 0.000123( 45) 3 -0.000090( 84) 0 7 C 6 0.000111( 6) 1 -0.000089( 46) 2 -0.000026( 85) 0 8 Si 7 0.000109( 7) 6 0.000481( 47) 1 -0.000129( 86) 0 9 C 8 0.000054( 8) 7 0.000340( 48) 6 -0.000298( 87) 0 10 C 8 -0.000009( 9) 7 0.000001( 49) 6 -0.000081( 88) 0 11 C 8 0.000001( 10) 7 0.000256( 50) 6 -0.000097( 89) 0 12 Si 7 -0.000059( 11) 6 -0.000591( 51) 1 0.000045( 90) 0 13 C 12 -0.000007( 12) 7 0.000114( 52) 6 0.000007( 91) 0 14 C 12 0.000010( 13) 7 -0.000075( 53) 6 0.000013( 92) 0 15 C 12 -0.000027( 14) 7 -0.000072( 54) 6 0.000228( 93) 0 16 C 3 0.000010( 15) 2 -0.000101( 55) 1 0.000036( 94) 0 17 H 1 -0.000023( 16) 2 -0.000030( 56) 3 -0.000053( 95) 0 18 H 2 0.000008( 17) 1 0.000009( 57) 6 0.000000( 96) 0 19 H 4 -0.000005( 18) 3 0.000008( 58) 2 0.000004( 97) 0 20 H 5 -0.000044( 19) 4 -0.000030( 59) 3 -0.000003( 98) 0 21 H 7 0.000014( 20) 6 0.000012( 60) 1 0.000164( 99) 0 22 H 9 0.000003( 21) 8 -0.000013( 61) 7 -0.000001( 100) 0 23 H 9 -0.000032( 22) 8 0.000087( 62) 7 0.000055( 101) 0 24 H 9 0.000003( 23) 8 0.000002( 63) 7 -0.000024( 102) 0 25 H 10 0.000004( 24) 8 0.000011( 64) 7 -0.000055( 103) 0 26 H 10 0.000002( 25) 8 -0.000007( 65) 7 -0.000069( 104) 0 27 H 10 0.000007( 26) 8 -0.000018( 66) 7 -0.000061( 105) 0 28 H 11 -0.000001( 27) 8 -0.000009( 67) 7 -0.000047( 106) 0 29 H 11 -0.000021( 28) 8 0.000034( 68) 7 -0.000037( 107) 0 30 H 11 -0.000002( 29) 8 -0.000010( 69) 7 -0.000078( 108) 0 31 H 13 0.000006( 30) 12 -0.000009( 70) 7 0.000018( 109) 0 32 H 13 -0.000020( 31) 12 0.000019( 71) 7 0.000032( 110) 0 33 H 13 -0.000002( 32) 12 -0.000001( 72) 7 0.000035( 111) 0 34 H 14 -0.000002( 33) 12 0.000008( 73) 7 0.000011( 112) 0 35 H 14 0.000001( 34) 12 0.000024( 74) 7 0.000013( 113) 0 36 H 14 0.000007( 35) 12 -0.000042( 75) 7 0.000040( 114) 0 37 H 15 0.000013( 36) 12 -0.000063( 76) 7 -0.000012( 115) 0 38 H 15 -0.000020( 37) 12 -0.000024( 77) 7 0.000016( 116) 0 39 H 15 0.000007( 38) 12 0.000062( 78) 7 -0.000009( 117) 0 40 H 16 -0.000016( 39) 3 -0.000017( 79) 2 -0.000004( 118) 0 41 H 16 0.000014( 40) 3 0.000022( 80) 2 0.000016( 119) 0 42 H 16 0.000001( 41) 3 0.000001( 81) 2 -0.000036( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.000591020 RMS 0.000099303 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 7 out of a maximum of 130 on scan point 24 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 3 4 6 5 7 Trust test= 7.87D-01 RLast= 9.12D-02 DXMaxT set to 2.74D-01 Eigenvalues --- 0.00007 0.00264 0.00303 0.00461 0.00734 Eigenvalues --- 0.00824 0.01697 0.03510 0.03671 0.04206 Eigenvalues --- 0.05450 0.07403 0.07900 0.07968 0.08154 Eigenvalues --- 0.08221 0.08297 0.08407 0.08889 0.08942 Eigenvalues --- 0.09161 0.09297 0.09511 0.09979 0.10193 Eigenvalues --- 0.11002 0.11804 0.13001 0.13556 0.16397 Eigenvalues --- 0.17412 0.17805 0.18329 0.18545 0.18758 Eigenvalues --- 0.18971 0.19572 0.19931 0.20061 0.20275 Eigenvalues --- 0.20689 0.21823 0.22069 0.23005 0.23270 Eigenvalues --- 0.24327 0.24584 0.26957 0.28416 0.29486 Eigenvalues --- 0.29971 0.30217 0.30403 0.30756 0.31243 Eigenvalues --- 0.31687 0.31771 0.32060 0.32504 0.32727 Eigenvalues --- 0.33192 0.33333 0.33431 0.33733 0.33936 Eigenvalues --- 0.34128 0.34215 0.34792 0.35123 0.35190 Eigenvalues --- 0.35679 0.36398 0.36573 0.37458 0.37619 Eigenvalues --- 0.38193 0.38396 0.38413 0.38428 0.38468 Eigenvalues --- 0.38502 0.38529 0.38567 0.38627 0.38642 Eigenvalues --- 0.38702 0.38875 0.39140 0.39290 0.39426 Eigenvalues --- 0.39581 0.39921 0.40219 0.40626 0.40821 Eigenvalues --- 0.41177 0.41257 0.41306 0.41331 0.41608 Eigenvalues --- 0.43470 0.44845 0.46989 0.47282 0.49143 Eigenvalues --- 0.51235 0.51789 0.54070 0.56288 0.58163 Eigenvalues --- 0.61627 0.68683 0.74238 0.78464 0.83955 Eigenvalues --- 1.15614 2.15769 3.50410 24.157761000.00000 RFO step: Lambda=-5.33113477D-06. Quartic linear search produced a step of 0.52843. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57209 0.00003 -0.00020 -0.00062 -0.00083 2.57126 r2 2.54631 -0.00001 0.00027 0.00088 0.00114 2.54745 r3 2.54421 -0.00006 -0.00029 -0.00089 -0.00119 2.54302 r4 2.57383 -0.00001 0.00020 0.00066 0.00086 2.57469 r5 2.65808 0.00006 0.00023 0.00071 0.00094 2.65902 r6 2.81148 0.00011 0.00014 -0.00008 0.00007 2.81155 r7 3.67626 0.00011 -0.00018 -0.00058 -0.00076 3.67550 r8 3.55877 0.00005 -0.00010 -0.00006 -0.00016 3.55861 r9 3.54880 -0.00001 0.00004 0.00007 0.00011 3.54891 r10 3.55701 0.00000 0.00003 -0.00012 -0.00009 3.55692 r11 3.67049 -0.00006 0.00024 -0.00014 0.00010 3.67060 r12 3.55040 -0.00001 -0.00003 0.00019 0.00016 3.55055 r13 3.56222 0.00001 0.00003 0.00022 0.00025 3.56247 r14 3.55841 -0.00003 0.00002 0.00005 0.00008 3.55849 r15 2.82404 0.00001 -0.00001 0.00004 0.00003 2.82406 r16 2.01789 -0.00002 -0.00003 0.00004 0.00001 2.01790 r17 2.02041 0.00001 0.00006 0.00018 0.00024 2.02065 r18 2.02029 -0.00001 -0.00006 -0.00019 -0.00025 2.02004 r19 2.02003 -0.00004 0.00000 -0.00001 -0.00001 2.02002 r20 2.06513 0.00001 0.00005 -0.00042 -0.00037 2.06475 r21 2.05631 0.00000 0.00003 0.00002 0.00005 2.05636 r22 2.05585 -0.00003 -0.00002 0.00003 0.00000 2.05586 r23 2.05631 0.00000 -0.00001 -0.00004 -0.00005 2.05626 r24 2.05690 0.00000 0.00001 0.00000 0.00001 2.05691 r25 2.05473 0.00000 0.00001 0.00005 0.00006 2.05479 r26 2.05272 0.00001 -0.00007 -0.00001 -0.00008 2.05264 r27 2.05766 0.00000 -0.00001 -0.00006 -0.00006 2.05760 r28 2.05251 -0.00002 0.00001 0.00030 0.00031 2.05282 r29 2.05410 0.00000 -0.00001 0.00003 0.00002 2.05412 r30 2.05693 0.00001 -0.00002 -0.00006 -0.00008 2.05685 r31 2.05075 -0.00002 0.00001 0.00001 0.00002 2.05077 r32 2.05639 0.00000 0.00002 -0.00002 0.00000 2.05640 r33 2.05646 0.00000 -0.00002 -0.00005 -0.00007 2.05638 r34 2.05643 0.00000 0.00001 -0.00001 0.00001 2.05643 r35 2.05403 0.00001 -0.00001 0.00009 0.00008 2.05410 r36 2.05563 0.00001 -0.00001 0.00010 0.00008 2.05571 r37 2.05336 -0.00002 -0.00001 -0.00005 -0.00006 2.05330 r38 2.05710 0.00001 0.00001 -0.00004 -0.00004 2.05706 r39 2.03767 -0.00002 -0.00008 -0.00034 -0.00042 2.03725 r40 2.04038 0.00001 0.00000 0.00001 0.00001 2.04039 r41 2.03787 0.00000 0.00009 0.00030 0.00039 2.03825 a1 2.12102 0.00009 0.00001 0.00004 0.00005 2.12107 a2 2.08653 -0.00008 0.00000 -0.00003 -0.00002 2.08651 a3 2.11939 -0.00005 -0.00003 -0.00003 -0.00006 2.11933 a4 2.10409 0.00012 -0.00001 -0.00012 -0.00013 2.10396 a5 2.13368 -0.00009 0.00011 0.00004 0.00015 2.13383 a6 1.92767 0.00048 0.00133 0.00325 0.00458 1.93225 a7 1.85705 0.00034 0.00026 0.00152 0.00178 1.85883 a8 1.91005 0.00000 0.00018 -0.00068 -0.00050 1.90955 a9 1.95237 0.00026 -0.00021 -0.00117 -0.00138 1.95100 a10 1.98400 -0.00059 -0.00127 -0.00294 -0.00421 1.97978 a11 1.87081 0.00011 -0.00003 0.00045 0.00042 1.87123 a12 1.88808 -0.00007 -0.00030 -0.00143 -0.00173 1.88635 a13 1.96466 -0.00007 0.00020 -0.00120 -0.00100 1.96366 a14 2.09711 -0.00010 -0.00106 -0.00332 -0.00438 2.09273 a15 2.07575 -0.00003 0.00000 0.00010 0.00010 2.07585 a16 2.12658 0.00001 0.00016 0.00046 0.00062 2.12720 a17 2.03687 0.00001 0.00017 0.00055 0.00073 2.03760 a18 2.07750 -0.00003 -0.00009 -0.00015 -0.00025 2.07725 a19 1.87475 0.00001 -0.00013 0.00092 0.00079 1.87554 a20 1.92570 -0.00001 -0.00026 -0.00001 -0.00027 1.92543 a21 1.95802 0.00009 0.00040 0.00019 0.00059 1.95861 a22 1.95225 0.00000 -0.00011 -0.00007 -0.00018 1.95207 a23 1.90563 0.00001 -0.00011 0.00016 0.00006 1.90569 a24 1.95694 -0.00001 -0.00017 -0.00031 -0.00048 1.95646 a25 1.97274 -0.00002 0.00032 0.00035 0.00067 1.97342 a26 1.89722 -0.00001 -0.00006 0.00063 0.00058 1.89779 a27 1.97792 0.00003 -0.00016 -0.00053 -0.00069 1.97723 a28 1.96186 -0.00001 0.00029 -0.00048 -0.00019 1.96166 a29 1.91381 -0.00001 0.00008 0.00039 0.00047 1.91428 a30 1.97667 0.00002 -0.00002 -0.00003 -0.00005 1.97662 a31 1.94621 0.00000 -0.00007 -0.00023 -0.00030 1.94591 a32 1.91485 0.00001 0.00001 0.00060 0.00061 1.91546 a33 1.94821 0.00002 0.00008 0.00086 0.00094 1.94915 a34 1.97166 -0.00004 -0.00009 -0.00151 -0.00160 1.97005 a35 1.97380 -0.00006 0.00013 0.00019 0.00032 1.97413 a36 1.96708 -0.00002 -0.00047 0.00078 0.00031 1.96739 a37 1.90404 0.00006 0.00040 -0.00065 -0.00025 1.90380 a38 1.90088 -0.00002 -0.00007 -0.00056 -0.00063 1.90025 a39 1.90635 0.00002 -0.00007 0.00016 0.00009 1.90644 a40 1.90116 0.00000 0.00011 0.00047 0.00058 1.90174 d1 0.00001 -0.00016 0.00012 -0.00004 0.00009 0.00010 d2 0.00060 -0.00007 -0.00015 -0.00021 -0.00036 0.00024 d3 -0.00053 -0.00009 0.00015 -0.00034 -0.00018 -0.00071 d4 3.14014 -0.00003 0.00061 0.00143 0.00203 3.14217 d6 5.21802 -0.00030 -0.00528 -0.00446 -0.00973 5.20829 d7 3.14709 -0.00008 -0.00489 -0.00446 -0.00935 3.13774 d8 1.00660 -0.00010 -0.00497 -0.00245 -0.00741 0.99918 d10 2.59259 0.00001 -0.00142 -0.00385 -0.00526 2.58733 d11 0.54442 0.00001 -0.00159 -0.00357 -0.00517 0.53925 d12 4.71679 0.00023 -0.00104 -0.00383 -0.00487 4.71192 d13 3.17018 0.00004 -0.00023 0.00097 0.00074 3.17092 d14 3.14494 -0.00005 -0.00012 0.00014 0.00001 3.14495 d15 3.13853 0.00000 0.00019 0.00004 0.00023 3.13877 d16 3.14053 0.00000 -0.00018 -0.00040 -0.00058 3.13996 d17 3.13943 0.00000 -0.00027 -0.00025 -0.00051 3.13892 d18 9.31404 0.00016 -0.00160 0.00162 0.00001 9.31406 d19 3.17674 0.00000 0.00235 -0.00343 -0.00108 3.17567 d20 1.09309 0.00005 0.00230 -0.00358 -0.00127 1.09182 d21 5.25670 -0.00002 0.00205 -0.00358 -0.00153 5.25517 d22 3.04655 -0.00005 0.00572 0.00582 0.01154 3.05809 d23 0.97698 -0.00007 0.00596 0.00597 0.01194 0.98892 d24 5.12564 -0.00006 0.00585 0.00601 0.01187 5.13750 d25 3.08421 -0.00005 0.00192 0.00423 0.00615 3.09036 d26 1.01142 -0.00004 0.00205 0.00421 0.00626 1.01768 d27 5.14261 -0.00008 0.00203 0.00470 0.00673 5.14934 d28 3.20684 0.00002 -0.00264 0.01243 0.00978 3.21663 d29 1.11704 0.00003 -0.00269 0.01213 0.00944 1.12648 d30 5.27371 0.00003 -0.00266 0.01260 0.00993 5.28365 d31 3.00882 0.00001 0.00123 -0.01893 -0.01770 2.99112 d32 0.93816 0.00001 0.00118 -0.02002 -0.01885 0.91931 d33 5.09392 0.00004 0.00113 -0.01927 -0.01814 5.07579 d34 1.07995 -0.00001 0.00188 0.00616 0.00804 1.08799 d35 -1.05996 0.00002 0.00206 0.00652 0.00857 -1.05139 d36 3.15080 -0.00001 0.00216 0.00584 0.00800 3.15881 d37 -2.65048 0.00000 -0.02652 -0.07410 -0.10062 -2.75110 d38 1.53069 0.00002 -0.02578 -0.07226 -0.09804 1.43265 d39 -0.57243 -0.00004 -0.02637 -0.07455 -0.10092 -0.67335 d5 11.25188 -0.00013 -0.00058 0.00480 0.00422 11.25610 d9 7.33038 0.00005 0.00000 0.00000 0.00000 7.33038 Item Value Threshold Converged? Maximum Force 0.000591 0.002500 YES RMS Force 0.000100 0.001667 YES Maximum Displacement 0.100920 0.010000 NO RMS Displacement 0.016424 0.006667 NO Predicted change in Energy=-3.194217D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.360653( 1) 3 3 N 2 1.348055( 2) 1 121.529( 42) 4 4 C 3 1.345709( 3) 2 119.548( 43) 1 0.006( 82) 0 5 5 C 4 1.362470( 4) 3 121.429( 44) 2 0.014( 83) 0 6 6 C 1 1.407091( 5) 2 120.548( 45) 3 -0.041( 84) 0 7 7 C 6 1.487806( 6) 1 122.259( 46) 2 180.033( 85) 0 8 8 Si 7 1.944989( 7) 6 110.710( 47) 1 644.927( 86) 0 9 9 C 8 1.883134( 8) 7 106.503( 48) 6 298.413( 87) 0 10 10 C 8 1.878000( 9) 7 109.409( 49) 6 179.779( 88) 0 11 11 C 8 1.882241( 10) 7 111.784( 50) 6 57.249( 89) 0 12 12 Si 7 1.942396( 11) 6 113.433( 51) 1 420.000( 90) 0 13 13 C 12 1.878872( 12) 7 107.213( 52) 6 148.243( 91) 0 14 14 C 12 1.885177( 13) 7 108.080( 53) 6 30.897( 92) 0 15 15 C 12 1.883070( 14) 7 112.510( 54) 6 269.973( 93) 0 16 16 C 3 1.494429( 15) 2 119.905( 55) 1 181.681( 94) 0 17 17 H 1 1.067827( 16) 2 118.937( 56) 3 180.192( 95) 0 18 18 H 2 1.069283( 17) 1 121.880( 57) 6 179.838( 96) 0 19 19 H 4 1.068959( 18) 3 116.746( 58) 2 179.906( 97) 0 20 20 H 5 1.068949( 19) 4 119.018( 59) 3 179.847( 98) 0 21 21 H 7 1.092621( 20) 6 107.461( 60) 1 533.656( 99) 0 22 22 H 9 1.088178( 21) 8 110.319( 61) 7 181.952(100) 0 23 23 H 9 1.087912( 22) 8 112.220( 62) 7 62.557(101) 0 24 24 H 9 1.088128( 23) 8 111.845( 63) 7 301.099(102) 0 25 25 H 10 1.088471( 24) 8 109.188( 64) 7 175.216(103) 0 26 26 H 10 1.087348( 25) 8 112.097( 65) 7 56.661(104) 0 27 27 H 10 1.086211( 26) 8 113.068( 66) 7 294.357(105) 0 28 28 H 11 1.088833( 27) 8 108.736( 67) 7 177.065(106) 0 29 29 H 11 1.086303( 28) 8 113.287( 68) 7 58.309(107) 0 30 30 H 11 1.086992( 29) 8 112.395( 69) 7 295.035(108) 0 31 31 H 13 1.088440( 30) 12 109.680( 70) 7 184.299(109) 0 32 32 H 13 1.085221( 31) 12 113.252( 71) 7 64.543(110) 0 33 33 H 13 1.088199( 32) 12 111.492( 72) 7 302.731(111) 0 34 34 H 14 1.088192( 33) 12 109.748( 73) 7 171.379(112) 0 35 35 H 14 1.088218( 34) 12 111.678( 74) 7 52.673(113) 0 36 36 H 14 1.086984( 35) 12 112.876( 75) 7 290.821(114) 0 37 37 H 15 1.087834( 36) 12 113.109( 76) 7 62.337(115) 0 38 38 H 15 1.086561( 37) 12 112.723( 77) 7 -60.240(116) 0 39 39 H 15 1.088551( 38) 12 109.080( 78) 7 180.986(117) 0 40 40 H 16 1.078066( 39) 3 108.876( 79) 2 -157.626(118) 0 41 41 H 16 1.079729( 40) 3 109.231( 80) 2 82.085(119) 0 42 42 H 16 1.078597( 41) 3 108.962( 81) 2 -38.580(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.360653 3 7 0 1.149055 0.000000 2.065581 4 6 0 2.326909 0.000117 1.414741 5 6 0 2.386463 0.000519 0.053574 6 6 0 1.211792 0.000858 -0.715167 7 6 0 1.256221 0.001617 -2.202309 8 14 0 0.809063 -1.756135 -2.904691 9 6 0 2.117934 -2.942040 -2.251483 10 6 0 0.869501 -1.712228 -4.781204 11 6 0 -0.883794 -2.332906 -2.317835 12 14 0 0.387949 1.545083 -3.000255 13 6 0 1.302213 1.934804 -4.594746 14 6 0 0.574831 2.999184 -1.815114 15 6 0 -1.439634 1.247249 -3.342583 16 6 0 1.106996 -0.037993 3.558936 17 1 0 -0.934502 0.003138 -0.516672 18 1 0 -0.907988 0.001923 1.925384 19 1 0 3.209650 0.001675 2.017600 20 1 0 3.342994 0.003098 -0.423598 21 1 0 2.301397 0.117363 -2.499010 22 1 0 1.945615 -3.944799 -2.637376 23 1 0 2.106544 -3.009875 -1.165748 24 1 0 3.119757 -2.648176 -2.558104 25 1 0 0.702548 -2.715830 -5.168089 26 1 0 1.837295 -1.382922 -5.151689 27 1 0 0.108541 -1.070999 -5.216657 28 1 0 -1.105473 -3.293637 -2.779799 29 1 0 -1.687479 -1.656042 -2.593518 30 1 0 -0.919008 -2.486760 -1.242363 31 1 0 0.895637 2.841913 -5.038086 32 1 0 1.220605 1.148750 -5.338495 33 1 0 2.360285 2.113777 -4.414115 34 1 0 0.234201 3.913045 -2.297805 35 1 0 1.613470 3.154360 -1.529864 36 1 0 -0.008300 2.880568 -0.905487 37 1 0 -2.016968 1.054221 -2.441024 38 1 0 -1.609109 0.421400 -4.028050 39 1 0 -1.864971 2.137056 -3.803316 40 1 0 2.034034 0.355059 3.944080 41 1 0 0.972158 -1.058418 3.885072 42 1 0 0.290360 0.577285 3.902316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360653 0.000000 3 N 2.363674 1.348055 0.000000 4 C 2.723233 2.327538 1.345709 0.000000 5 C 2.387064 2.720967 2.362065 1.362470 0.000000 6 C 1.407091 2.403637 2.781456 2.404163 1.403857 7 C 2.535401 3.777935 4.269236 3.772191 2.523184 8 Si 3.489387 4.683134 5.282349 4.903648 3.784884 9 C 4.267367 5.117497 5.313320 4.705439 3.747539 10 C 5.152443 6.435073 7.063169 6.591351 5.348809 11 C 3.405275 4.444639 5.365563 5.448278 4.665086 12 Si 3.396957 4.642769 5.350632 5.063465 3.963030 13 C 5.152758 6.395780 6.937355 6.395855 5.150140 14 C 3.552489 4.405796 4.938081 4.743011 3.970642 15 C 3.847211 5.074308 6.124147 6.194701 5.265666 16 C 3.727319 2.461571 1.494429 2.467227 3.731766 17 H 1.067827 2.097058 3.318020 3.790405 3.369569 18 H 2.128743 1.069283 2.061816 3.274954 3.789074 19 H 3.791117 3.276192 2.061154 1.068959 2.129563 20 H 3.369726 3.789350 3.318040 2.100459 1.068949 21 H 3.399302 4.495242 4.709263 3.915590 2.556672 22 H 5.128607 5.943996 6.189810 5.668103 4.795945 23 H 3.854328 4.458652 4.518586 3.970836 3.259996 24 H 4.825931 5.665896 5.681106 4.839996 3.791327 25 H 5.880344 7.105897 7.739579 7.304010 6.122081 26 H 5.641633 6.906426 7.380728 6.728338 5.413895 27 H 5.326568 6.664820 7.433754 7.074170 5.840583 28 H 4.449427 5.404948 6.277631 6.342258 5.574323 29 H 3.509472 4.607117 5.700492 5.909680 5.133058 30 H 2.927800 3.715406 4.626376 4.876549 4.334990 31 H 5.853286 7.058506 7.655246 7.194674 6.018396 32 H 5.595447 6.905656 7.493003 6.938981 5.634897 33 H 5.433545 6.586877 6.922543 6.200342 4.942347 34 H 4.543862 5.362004 5.931950 5.785624 5.046690 35 H 3.859243 4.572567 4.805507 4.373665 3.612688 36 H 3.019544 3.665123 4.297021 4.374204 3.866441 37 H 3.337385 4.430834 5.607547 5.903163 5.169479 38 H 4.357981 5.639586 6.702044 6.730059 5.727250 39 H 4.744506 5.891664 6.935079 7.026129 6.124955 40 H 4.451868 3.307183 2.106659 2.570859 3.922492 41 H 4.142358 2.904829 2.112366 3.009715 4.219240 42 H 3.955456 2.622521 2.108129 3.266295 4.420308 6 7 8 9 10 6 C 0.000000 7 C 1.487806 0.000000 8 Si 2.836058 1.944989 0.000000 9 C 3.441222 3.067587 1.883134 0.000000 10 C 4.425436 3.120500 1.878000 3.077420 0.000000 11 C 3.522283 3.169071 1.882241 3.063628 3.086661 12 Si 2.878363 1.942396 3.329341 4.867010 3.743495 13 C 4.335834 3.076212 4.089317 5.471736 3.677343 14 C 3.256618 3.098325 4.884168 6.153839 5.575117 15 C 3.935335 3.181110 3.777394 5.603297 4.019981 16 C 4.275564 5.763313 6.694717 6.573922 8.509842 17 H 2.155454 2.764172 3.440595 4.582686 4.937929 18 H 3.386145 4.660649 5.419285 5.938799 7.146755 19 H 3.385182 4.650109 5.751665 5.299280 7.391718 20 H 2.151056 2.741976 3.958728 3.676381 5.296154 21 H 2.093540 1.092621 2.429328 3.074879 3.256707 22 H 4.449898 4.029733 2.480617 1.088178 3.276949 23 H 3.173030 3.296452 2.505842 1.087912 4.035553 24 H 3.748883 3.258951 2.501033 1.088128 3.298761 25 H 5.241014 4.060409 2.460758 3.249781 1.088471 26 H 4.689225 3.309598 2.499110 3.304664 1.087348 27 H 4.757042 3.399112 2.511041 4.041127 1.086211 28 H 4.526159 4.095094 2.458650 3.285284 3.225988 29 H 3.831356 3.400919 2.517850 4.031370 3.365602 30 H 3.317602 3.441677 2.506666 3.232433 4.040057 31 H 5.182584 4.029756 5.069607 6.535540 4.561456 32 H 4.763706 3.339587 3.811971 5.202826 2.935820 33 H 4.411992 3.251501 4.434058 5.504271 4.122561 34 H 4.331932 4.043874 5.730478 7.109346 6.181794 35 H 3.281715 3.243393 5.162381 6.159652 5.899863 36 H 3.133301 3.401340 5.115066 6.343133 6.073343 37 H 3.809600 3.446554 4.012423 5.753560 4.632644 38 H 4.371445 3.423400 3.442550 5.325389 3.356057 39 H 4.854531 4.106721 4.807798 6.638444 4.821887 40 H 4.744484 6.205483 7.270719 7.018754 9.042146 41 H 4.726700 6.185514 6.827466 6.520594 8.691511 42 H 4.743675 6.207312 7.214516 7.320855 8.998933 11 12 13 14 15 11 C 0.000000 12 Si 4.137853 0.000000 13 C 5.308135 1.878872 0.000000 14 C 5.550811 1.885177 3.064040 0.000000 15 C 3.765180 1.883070 3.091661 3.075793 0.000000 16 C 6.615611 6.785731 8.391220 6.195810 7.467806 17 H 2.950230 3.208529 5.036359 3.597267 3.128697 18 H 4.843234 5.321909 7.150742 5.017336 5.439205 19 H 6.403323 5.960115 7.148317 5.533266 7.204086 20 H 5.187561 4.212976 5.029389 4.309939 5.739504 21 H 4.022696 2.439449 2.948486 3.428357 3.997946 22 H 3.271981 5.718113 6.230169 7.125592 6.238156 23 H 3.275319 5.202560 6.070818 6.235112 5.952907 24 H 4.023126 5.024111 5.334331 6.238698 6.047957 25 H 3.284366 4.791018 4.724058 6.627227 4.860804 26 H 4.041970 3.911839 3.406436 5.650611 4.574815 27 H 3.313655 3.440115 3.293399 5.324876 3.359058 28 H 1.088833 5.068740 6.035527 6.584348 4.587814 29 H 1.086303 3.836670 5.083045 5.234032 3.008592 30 H 1.086992 4.588473 5.976832 5.714471 4.315646 31 H 6.111047 2.468253 1.088440 3.242715 3.297147 32 H 5.067031 2.513516 1.085221 4.031792 3.327197 33 H 5.889943 2.492493 1.088199 3.275149 4.042083 34 H 6.345252 2.474736 3.214036 1.088192 3.316587 35 H 6.080075 2.500744 3.313261 1.088218 4.030442 36 H 5.471885 2.515668 4.027722 1.086984 3.264335 37 H 3.573778 2.517402 4.053506 3.300314 1.087834 38 H 3.322216 2.511427 3.329764 4.038768 1.086561 39 H 4.811437 2.463937 3.270828 3.263256 1.088551 40 H 7.412857 7.235298 8.714512 6.502999 8.121442 41 H 6.598858 7.384257 8.998646 7.008148 7.960643 42 H 6.966930 6.970771 8.664108 6.215748 7.478655 16 17 18 19 20 16 C 0.000000 17 H 4.558507 0.000000 18 H 2.594272 2.442200 0.000000 19 H 2.607382 4.857626 4.118671 0.000000 20 H 4.567488 4.278509 4.856806 2.444838 0.000000 21 H 6.176523 3.796545 5.467060 4.608479 2.324933 22 H 7.372970 5.327163 6.673712 6.232274 4.737022 23 H 5.670433 4.329839 5.264354 4.518847 3.340300 24 H 6.948556 5.256798 6.583875 5.288370 3.411042 25 H 9.137579 5.631021 7.765137 8.081121 6.072455 26 H 8.844046 5.575608 7.716174 7.429615 5.151993 27 H 8.892414 4.932704 7.293369 7.943675 5.881222 28 H 7.461488 4.002462 5.747909 7.245302 6.017392 29 H 6.948371 2.762814 4.876159 6.927648 5.724243 30 H 5.757918 2.593541 4.028434 5.819405 5.003442 31 H 9.069031 5.643691 7.733597 7.950115 5.944908 32 H 8.976945 5.404340 7.655720 7.706115 5.474784 33 H 8.352867 5.522724 7.438467 6.822709 4.620054 34 H 7.118559 4.452604 5.868288 6.540248 5.335254 35 H 6.028559 4.177191 5.313601 5.007167 3.761054 36 H 5.449124 3.047725 4.136407 5.214179 4.443334 37 H 6.852124 2.445330 4.626304 6.950160 5.822720 38 H 8.071593 3.599974 6.009235 7.742512 6.139248 39 H 8.232021 4.027581 6.188102 8.012159 6.564995 40 H 1.078066 5.369764 3.585434 2.284355 4.573168 41 H 1.079729 4.913004 2.915416 3.101229 5.031135 42 H 1.078597 4.621405 2.382297 3.522177 5.325579 21 22 23 24 25 21 H 0.000000 22 H 4.080060 0.000000 23 H 3.405170 1.750905 0.000000 24 H 2.884686 1.751035 1.759569 0.000000 25 H 4.208002 3.075725 4.251635 3.558018 0.000000 26 H 3.082686 3.591200 4.313607 3.157889 1.750589 27 H 3.688688 4.276243 4.915396 4.315415 1.749478 28 H 4.829134 3.123049 3.605930 4.279992 3.050693 29 H 4.366352 4.294147 4.273874 4.908676 3.669304 30 H 4.328005 3.503998 3.071397 4.250747 4.253615 31 H 3.980734 7.274980 7.120726 6.421690 5.562616 32 H 3.208511 5.810845 5.957421 5.074839 3.902870 33 H 2.767085 6.327329 6.071910 5.166988 5.161557 34 H 4.326775 8.049221 7.260444 7.172434 7.238775 35 H 3.261263 7.192702 6.194635 6.082401 6.966031 36 H 3.938186 7.307725 6.263994 6.563755 7.070696 37 H 4.419202 6.382070 5.928454 6.333040 5.389429 38 H 4.209805 5.799460 5.811411 5.826252 4.060254 39 H 4.810301 7.271103 7.015739 7.021147 5.657320 40 H 6.453014 7.862071 6.118691 7.244074 9.707463 41 H 6.626149 7.198690 5.532251 6.975244 9.207574 42 H 6.725531 8.121371 6.469274 7.755392 9.658506 26 27 28 29 30 26 H 0.000000 27 H 1.757869 0.000000 28 H 4.235160 3.514574 0.000000 29 H 4.363813 3.232464 1.747898 0.000000 30 H 4.909022 4.342263 1.746291 1.762458 0.000000 31 H 4.329995 3.995283 6.837345 5.734109 6.789345 32 H 2.612386 2.485722 5.629597 4.884538 5.879895 33 H 3.611708 3.982112 6.627412 5.823272 6.479098 34 H 6.225900 5.777212 7.345973 5.898732 6.587970 35 H 5.809875 5.806109 7.108562 5.930227 6.190181 36 H 6.293949 5.849334 6.545047 5.123467 5.454455 37 H 5.304971 4.091270 4.455274 2.734474 3.896261 38 H 4.049178 2.567170 3.951365 2.525825 4.085791 39 H 5.283477 4.022922 5.578248 3.985312 5.369637 40 H 9.262414 9.468910 8.269223 7.786808 6.610263 41 H 9.083877 9.142618 7.330298 7.028723 5.648651 42 H 9.392040 9.268525 7.847487 7.148108 6.108900 31 32 33 34 35 31 H 0.000000 32 H 1.750044 0.000000 33 H 1.750634 1.756310 0.000000 34 H 3.015620 4.226123 3.498052 0.000000 35 H 3.594514 4.322324 3.155859 1.751491 0.000000 36 H 4.230481 4.915380 4.302166 1.750248 1.759246 37 H 4.292301 4.345821 4.916920 3.641586 4.291955 38 H 3.626680 3.202122 4.332352 4.310815 4.908668 39 H 3.105227 3.585290 4.269240 3.134840 4.278205 40 H 9.389340 9.351888 8.547453 7.406740 6.162550 41 H 9.738645 9.487229 8.992565 7.967936 6.890597 42 H 9.242602 9.305080 8.706803 7.040735 6.156340 36 37 38 39 40 36 H 0.000000 37 H 3.119001 0.000000 38 H 4.284915 1.756549 0.000000 39 H 3.521001 1.746847 1.749127 0.000000 40 H 5.836747 7.594011 8.765372 8.854372 0.000000 41 H 6.279041 7.308735 8.454011 8.796117 1.768893 42 H 5.339408 6.766771 8.156162 8.152000 1.758274 41 42 41 H 0.000000 42 H 1.772193 0.000000 Interatomic angles: C1-C2-N3=121.5285 C2-N3-C4=119.548 N3-C4-C5=121.4287 C2-C1-C6=120.548 C1-C6-C7=122.2592 C6-C7-Si8=110.7099 C7-Si8-C9=106.5032 C7-Si8-C10=109.4091 C9-Si8-C10=109.8131 C7-Si8-C11=111.7839 C9-Si8-C11=108.9046 C10-Si8-C11=110.3435 C6-C7-Si12=113.4331 Si8-C7-Si12=117.84 C7-Si12-C13=107.2135 C7-Si12-C14=108.0801 C13-Si12-C14=108.9825 C7-Si12-C15=112.5097 C13-Si12-C15=110.5359 C14-Si12-C15=109.4202 C2-N3-C16=119.9046 C4-N3-C16=120.526 C2-C1-H17=118.9374 C6-C1-H17=120.5142 C1-C2-H18=121.8798 N3-C2-H18=116.5916 N3-C4-H19=116.7458 C5-C4-H19=121.8255 C4-C5-H20=119.0178 C6-C7-H21=107.4605 Si8-C7-H21=102.5677 Si12-C7-H21=103.4071 Si8-C9-H22=110.3188 Si8-C9-H23=112.2203 H22-C9-H23=107.1453 Si8-C9-H24=111.8454 H22-C9-H24=107.1415 H23-C9-H24=107.9208 Si8-C10-H25=109.1877 Si8-C10-H26=112.0971 H25-C10-H26=107.1366 Si8-C10-H27=113.0684 H25-C10-H27=107.1192 H26-C10-H27=107.9483 Si8-C11-H28=108.7356 Si8-C11-H29=113.2871 H28-C11-H29=106.9468 Si8-C11-H30=112.395 H28-C11-H30=106.7559 H29-C11-H30=108.3799 Si12-C13-H31=109.6801 Si12-C13-H32=113.2521 H31-C13-H32=107.2424 Si12-C13-H33=111.4924 H31-C13-H33=107.0822 H32-C13-H33=107.8187 Si12-C14-H34=109.7476 Si12-C14-H35=111.6782 H34-C14-H35=107.1745 Si12-C14-H36=112.8758 H34-C14-H36=107.1523 H35-C14-H36=107.9526 Si12-C15-H37=113.1091 Si12-C15-H38=112.723 H37-C15-H38=107.7696 Si12-C15-H39=109.0795 H37-C15-H39=106.7653 H38-C15-H39=107.0575 N3-C16-H40=108.8764 N3-C16-H41=109.231 H40-C16-H41=110.1233 N3-C16-H42=108.9617 H40-C16-H42=109.2292 H41-C16-H42=110.3894 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.389480 -0.212059 0.929437 2 6 0 -2.739524 -0.234732 1.097494 3 7 0 -3.582153 -0.079197 0.056803 4 6 0 -3.083172 0.103007 -1.179625 5 6 0 -1.740040 0.133962 -1.406255 6 6 0 -0.830905 -0.024575 -0.348354 7 6 0 0.639104 0.005923 -0.575752 8 14 0 1.394593 1.691308 0.033918 9 6 0 0.585294 3.044076 -0.996252 10 6 0 3.248872 1.687944 -0.263606 11 6 0 1.024216 2.005625 1.852395 12 14 0 1.536523 -1.633990 -0.048282 13 6 0 3.004012 -1.859834 -1.199643 14 6 0 0.334969 -3.064938 -0.298381 15 6 0 2.104421 -1.599730 1.746786 16 6 0 -5.058560 -0.072623 0.288097 17 1 0 -0.760383 -0.342600 1.782343 18 1 0 -3.186701 -0.378232 2.058123 19 1 0 -3.791341 0.219931 -1.971773 20 1 0 -1.385796 0.278615 -2.404372 21 1 0 0.803053 0.048530 -1.655162 22 1 0 0.991283 4.017355 -0.727861 23 1 0 -0.490446 3.091428 -0.841031 24 1 0 0.764198 2.904340 -2.060436 25 1 0 3.655178 2.662855 -0.000481 26 1 0 3.495326 1.509259 -1.307473 27 1 0 3.774718 0.950110 0.335511 28 1 0 1.511767 2.931412 2.153676 29 1 0 1.396804 1.223659 2.507957 30 1 0 -0.038232 2.134770 2.042333 31 1 0 3.493088 -2.808954 -0.988274 32 1 0 3.753410 -1.081751 -1.096235 33 1 0 2.692640 -1.885848 -2.242020 34 1 0 0.854860 -4.010481 -0.157584 35 1 0 -0.077746 -3.071985 -1.305275 36 1 0 -0.494703 -3.047652 0.403673 37 1 0 1.282153 -1.507858 2.453057 38 1 0 2.807007 -0.796045 1.949463 39 1 0 2.613121 -2.534176 1.976956 40 1 0 -5.556869 -0.332890 -0.631781 41 1 0 -5.363691 0.911723 0.610235 42 1 0 -5.298494 -0.805868 1.041856 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5603867 0.3059453 0.2456285 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1428.4771780263 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.68114302 A.U. after 11 cycles Convg = 0.5034D-08 -V/T = 2.0050 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000048300 -0.000018963 -0.000021446 2 6 0.000018683 -0.000057777 0.000005173 3 7 -0.000048293 -0.000168742 0.000013615 4 6 0.000009989 0.000018729 -0.000028049 5 6 0.000067440 0.000085829 0.000053031 6 6 -0.000064642 0.000086745 -0.000033818 7 6 -0.000041577 -0.000015999 -0.000113028 8 14 -0.000111884 0.000045344 0.000052783 9 6 -0.000020280 -0.000018885 0.000051896 10 6 0.000019111 -0.000015327 -0.000027243 11 6 -0.000059424 -0.000016363 -0.000016095 12 14 0.000205463 -0.000068994 -0.000060352 13 6 -0.000000379 -0.000041120 0.000020780 14 6 -0.000138678 0.000066836 -0.000023993 15 6 -0.000043509 0.000129877 0.000034376 16 6 0.000004575 0.000166040 -0.000004945 17 1 0.000028702 -0.000030891 0.000023491 18 1 -0.000000329 -0.000000130 0.000009144 19 1 0.000003479 -0.000043799 0.000010389 20 1 -0.000025814 -0.000044013 0.000040024 21 1 0.000085370 -0.000052098 0.000019044 22 1 -0.000003276 0.000000452 0.000009162 23 1 0.000003902 -0.000012867 -0.000007449 24 1 0.000002760 0.000023770 -0.000006591 25 1 0.000054319 -0.000019355 0.000004662 26 1 -0.000016798 0.000061130 -0.000003915 27 1 -0.000001243 -0.000061142 0.000002455 28 1 0.000005316 0.000000902 -0.000016111 29 1 0.000094188 -0.000109418 0.000100702 30 1 -0.000025309 -0.000089583 -0.000023673 31 1 -0.000028948 0.000017800 0.000002387 32 1 0.000000343 0.000007755 0.000010821 33 1 0.000001123 0.000010844 -0.000004910 34 1 -0.000036024 0.000003534 0.000020306 35 1 0.000004209 0.000015768 -0.000085071 36 1 0.000045278 0.000036696 0.000005469 37 1 0.000086270 0.000043943 0.000051862 38 1 0.000040123 0.000128153 -0.000027310 39 1 -0.000081708 -0.000014355 -0.000021456 40 1 0.000051053 -0.000050222 0.000004675 41 1 -0.000004039 0.000019437 -0.000014381 42 1 -0.000031242 -0.000019541 -0.000006411 ------------------------------------------------------------------- Cartesian Forces: Max 0.000205463 RMS 0.000053696 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000082( 1) 3 N 2 0.000059( 2) 1 0.000479( 42) 4 C 3 0.000012( 3) 2 0.000416( 43) 1 0.000060( 82) 0 5 C 4 -0.000091( 4) 3 0.000167( 44) 2 0.000096( 83) 0 6 C 1 0.000021( 5) 2 0.000333( 45) 3 -0.000215( 84) 0 7 C 6 0.000052( 6) 1 -0.000105( 46) 2 -0.000225( 85) 0 8 Si 7 0.000161( 7) 6 -0.000402( 47) 1 -0.001046( 86) 0 9 C 8 0.000009( 8) 7 -0.000048( 48) 6 0.000126( 87) 0 10 C 8 0.000025( 9) 7 0.000089( 49) 6 0.000111( 88) 0 11 C 8 0.000066( 10) 7 0.000722( 50) 6 -0.000563( 89) 0 12 Si 7 0.000275( 11) 6 -0.000063( 51) 1 0.001030( 90) 0 13 C 12 -0.000039( 12) 7 0.000087( 52) 6 0.000021( 91) 0 14 C 12 0.000030( 13) 7 0.000671( 53) 6 0.000106( 92) 0 15 C 12 -0.000053( 14) 7 0.000705( 54) 6 0.000500( 93) 0 16 C 3 -0.000025( 15) 2 0.000050( 55) 1 -0.000267( 94) 0 17 H 1 -0.000037( 16) 2 -0.000013( 56) 3 -0.000054( 95) 0 18 H 2 0.000005( 17) 1 0.000015( 57) 6 0.000000( 96) 0 19 H 4 0.000009( 18) 3 -0.000013( 58) 2 0.000079( 97) 0 20 H 5 -0.000041( 19) 4 -0.000049( 59) 3 0.000078( 98) 0 21 H 7 0.000071( 20) 6 -0.000082( 60) 1 0.000121( 99) 0 22 H 9 -0.000003( 21) 8 0.000004( 61) 7 -0.000017( 100) 0 23 H 9 -0.000007( 22) 8 0.000024( 62) 7 0.000014( 101) 0 24 H 9 0.000011( 23) 8 -0.000043( 63) 7 0.000015( 102) 0 25 H 10 0.000008( 24) 8 -0.000013( 64) 7 -0.000111( 103) 0 26 H 10 0.000005( 25) 8 0.000007( 65) 7 -0.000120( 104) 0 27 H 10 -0.000036( 26) 8 0.000023( 66) 7 -0.000091( 105) 0 28 H 11 0.000005( 27) 8 -0.000025( 67) 7 -0.000021( 106) 0 29 H 11 -0.000163( 28) 8 0.000100( 68) 7 -0.000082( 107) 0 30 H 11 -0.000010( 29) 8 0.000104( 69) 7 -0.000154( 108) 0 31 H 13 0.000025( 30) 12 -0.000045( 70) 7 -0.000016( 109) 0 32 H 13 -0.000013( 31) 12 -0.000005( 71) 7 -0.000002( 110) 0 33 H 13 0.000002( 32) 12 0.000014( 72) 7 -0.000019( 111) 0 34 H 14 0.000005( 33) 12 0.000022( 73) 7 0.000077( 112) 0 35 H 14 -0.000016( 34) 12 -0.000077( 74) 7 0.000146( 113) 0 36 H 14 -0.000024( 35) 12 0.000101( 75) 7 0.000039( 114) 0 37 H 15 -0.000011( 36) 12 -0.000214( 76) 7 0.000062( 115) 0 38 H 15 -0.000086( 37) 12 -0.000046( 77) 7 -0.000197( 116) 0 39 H 15 0.000029( 38) 12 0.000165( 78) 7 0.000012( 117) 0 40 H 16 0.000027( 39) 3 -0.000009( 79) 2 -0.000128( 118) 0 41 H 16 -0.000022( 40) 3 -0.000016( 80) 2 -0.000013( 119) 0 42 H 16 0.000010( 41) 3 -0.000018( 81) 2 0.000067( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.001045684 RMS 0.000216979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 8 out of a maximum of 130 on scan point 24 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 3 4 6 5 8 7 Trust test=-1.32D+00 RLast= 1.80D-01 DXMaxT set to 1.37D-01 Eigenvalues --- 0.00049 0.00272 0.00335 0.00458 0.00731 Eigenvalues --- 0.00830 0.01693 0.03432 0.03656 0.04206 Eigenvalues --- 0.05450 0.07418 0.07902 0.07967 0.08153 Eigenvalues --- 0.08220 0.08297 0.08407 0.08889 0.08952 Eigenvalues --- 0.09159 0.09297 0.09511 0.09985 0.10190 Eigenvalues --- 0.11023 0.11806 0.13001 0.13556 0.16405 Eigenvalues --- 0.17408 0.17804 0.18330 0.18545 0.18758 Eigenvalues --- 0.18970 0.19572 0.19932 0.20062 0.20273 Eigenvalues --- 0.20689 0.21823 0.22068 0.23007 0.23269 Eigenvalues --- 0.24327 0.24585 0.26958 0.28416 0.29486 Eigenvalues --- 0.29972 0.30216 0.30403 0.30756 0.31244 Eigenvalues --- 0.31687 0.31771 0.32060 0.32504 0.32727 Eigenvalues --- 0.33192 0.33333 0.33431 0.33733 0.33936 Eigenvalues --- 0.34128 0.34214 0.34793 0.35123 0.35191 Eigenvalues --- 0.35679 0.36398 0.36574 0.37458 0.37619 Eigenvalues --- 0.38193 0.38396 0.38413 0.38428 0.38468 Eigenvalues --- 0.38502 0.38529 0.38567 0.38627 0.38642 Eigenvalues --- 0.38702 0.38875 0.39140 0.39290 0.39426 Eigenvalues --- 0.39581 0.39920 0.40219 0.40626 0.40821 Eigenvalues --- 0.41177 0.41257 0.41306 0.41331 0.41609 Eigenvalues --- 0.43469 0.44847 0.46990 0.47282 0.49143 Eigenvalues --- 0.51235 0.51789 0.54071 0.56288 0.58164 Eigenvalues --- 0.61627 0.68687 0.74240 0.78432 0.83956 Eigenvalues --- 1.15612 2.15769 3.50410 24.157761000.00000 RFO step: Lambda=-6.18929238D-06. Quartic linear search produced a step of -0.67452. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57126 0.00008 0.00056 -0.00006 0.00049 2.57175 r2 2.54745 0.00006 -0.00077 0.00010 -0.00067 2.54678 r3 2.54302 0.00001 0.00080 -0.00014 0.00066 2.54368 r4 2.57469 -0.00009 -0.00058 0.00011 -0.00048 2.57422 r5 2.65902 0.00002 -0.00063 0.00010 -0.00053 2.65848 r6 2.81155 0.00005 -0.00004 0.00024 0.00020 2.81174 r7 3.67550 0.00016 0.00052 -0.00006 0.00046 3.67595 r8 3.55861 0.00001 0.00011 0.00010 0.00021 3.55881 r9 3.54891 0.00002 -0.00007 0.00006 -0.00001 3.54889 r10 3.55692 0.00007 0.00006 0.00013 0.00018 3.55710 r11 3.67060 0.00028 -0.00007 0.00038 0.00031 3.67091 r12 3.55055 -0.00004 -0.00011 -0.00006 -0.00017 3.55039 r13 3.56247 0.00003 -0.00017 -0.00008 -0.00025 3.56222 r14 3.55849 -0.00005 -0.00005 0.00001 -0.00004 3.55844 r15 2.82406 -0.00002 -0.00002 -0.00001 -0.00002 2.82404 r16 2.01790 -0.00004 -0.00001 -0.00004 -0.00005 2.01785 r17 2.02065 0.00001 -0.00016 0.00003 -0.00013 2.02053 r18 2.02004 0.00001 0.00017 -0.00002 0.00015 2.02019 r19 2.02002 -0.00004 0.00000 -0.00002 -0.00002 2.02000 r20 2.06475 0.00007 0.00025 0.00020 0.00045 2.06520 r21 2.05636 0.00000 -0.00003 0.00001 -0.00002 2.05634 r22 2.05586 -0.00001 0.00000 -0.00003 -0.00004 2.05582 r23 2.05626 0.00001 0.00003 0.00002 0.00005 2.05631 r24 2.05691 0.00001 -0.00001 0.00000 0.00000 2.05691 r25 2.05479 0.00000 -0.00004 -0.00002 -0.00006 2.05473 r26 2.05264 -0.00004 0.00006 -0.00004 0.00002 2.05266 r27 2.05760 0.00000 0.00004 0.00002 0.00006 2.05766 r28 2.05282 -0.00016 -0.00021 -0.00015 -0.00035 2.05246 r29 2.05412 -0.00001 -0.00001 0.00002 0.00001 2.05413 r30 2.05685 0.00002 0.00005 0.00005 0.00010 2.05695 r31 2.05077 -0.00001 -0.00001 -0.00005 -0.00007 2.05070 r32 2.05640 0.00000 0.00000 0.00002 0.00001 2.05641 r33 2.05638 0.00001 0.00005 0.00003 0.00008 2.05647 r34 2.05643 -0.00002 0.00000 -0.00001 -0.00001 2.05642 r35 2.05410 -0.00002 -0.00005 -0.00005 -0.00010 2.05400 r36 2.05571 -0.00001 -0.00006 -0.00004 -0.00010 2.05561 r37 2.05330 -0.00009 0.00004 0.00000 0.00004 2.05335 r38 2.05706 0.00003 0.00003 0.00003 0.00005 2.05711 r39 2.03725 0.00003 0.00028 -0.00003 0.00025 2.03750 r40 2.04039 -0.00002 -0.00001 0.00000 -0.00001 2.04039 r41 2.03825 0.00001 -0.00026 0.00004 -0.00022 2.03803 a1 2.12107 0.00048 -0.00003 0.00000 -0.00004 2.12103 a2 2.08651 0.00042 0.00002 0.00001 0.00003 2.08654 a3 2.11933 0.00017 0.00004 0.00000 0.00004 2.11937 a4 2.10396 0.00033 0.00009 -0.00001 0.00008 2.10404 a5 2.13383 -0.00010 -0.00010 -0.00003 -0.00013 2.13370 a6 1.93225 -0.00040 -0.00309 0.00084 -0.00225 1.93000 a7 1.85883 -0.00005 -0.00120 0.00007 -0.00114 1.85769 a8 1.90955 0.00009 0.00034 0.00040 0.00074 1.91028 a9 1.95100 0.00072 0.00093 0.00002 0.00095 1.95194 a10 1.97978 -0.00006 0.00284 -0.00077 0.00207 1.98186 a11 1.87123 0.00009 -0.00028 0.00029 0.00001 1.87123 a12 1.88635 0.00067 0.00117 0.00057 0.00174 1.88809 a13 1.96366 0.00070 0.00067 0.00034 0.00101 1.96468 a14 2.09273 0.00005 0.00296 -0.00046 0.00250 2.09523 a15 2.07585 -0.00001 -0.00007 -0.00001 -0.00008 2.07576 a16 2.12720 0.00002 -0.00042 0.00009 -0.00034 2.12687 a17 2.03760 -0.00001 -0.00049 0.00007 -0.00042 2.03718 a18 2.07725 -0.00005 0.00017 -0.00011 0.00006 2.07731 a19 1.87554 -0.00008 -0.00053 -0.00049 -0.00102 1.87452 a20 1.92543 0.00000 0.00018 -0.00026 -0.00008 1.92535 a21 1.95861 0.00002 -0.00040 0.00032 -0.00008 1.95854 a22 1.95207 -0.00004 0.00012 -0.00003 0.00009 1.95216 a23 1.90569 -0.00001 -0.00004 -0.00013 -0.00016 1.90552 a24 1.95646 0.00001 0.00032 -0.00016 0.00016 1.95662 a25 1.97342 0.00002 -0.00045 0.00027 -0.00018 1.97324 a26 1.89779 -0.00003 -0.00039 -0.00027 -0.00066 1.89713 a27 1.97723 0.00010 0.00046 0.00036 0.00082 1.97806 a28 1.96166 0.00010 0.00013 0.00012 0.00025 1.96192 a29 1.91428 -0.00005 -0.00032 -0.00022 -0.00054 1.91374 a30 1.97662 -0.00001 0.00003 0.00019 0.00022 1.97685 a31 1.94591 0.00001 0.00020 -0.00005 0.00015 1.94606 a32 1.91546 0.00002 -0.00041 -0.00024 -0.00065 1.91481 a33 1.94915 -0.00008 -0.00063 -0.00045 -0.00109 1.94807 a34 1.97005 0.00010 0.00108 0.00064 0.00172 1.97178 a35 1.97413 -0.00021 -0.00022 -0.00067 -0.00089 1.97324 a36 1.96739 -0.00005 -0.00021 -0.00022 -0.00043 1.96696 a37 1.90380 0.00017 0.00017 0.00075 0.00092 1.90472 a38 1.90025 -0.00001 0.00042 -0.00009 0.00033 1.90059 a39 1.90644 -0.00002 -0.00006 -0.00002 -0.00009 1.90636 a40 1.90174 -0.00002 -0.00039 0.00007 -0.00033 1.90141 d1 0.00010 0.00006 -0.00006 0.00012 0.00006 0.00016 d2 0.00024 0.00010 0.00024 -0.00007 0.00018 0.00042 d3 -0.00071 -0.00021 0.00012 0.00017 0.00029 -0.00042 d4 3.14217 -0.00023 -0.00137 0.00004 -0.00133 3.14084 d6 5.20829 0.00013 0.00656 -0.00500 0.00157 5.20986 d7 3.13774 0.00011 0.00630 -0.00475 0.00156 3.13930 d8 0.99918 -0.00056 0.00500 -0.00564 -0.00064 0.99854 d10 2.58733 0.00002 0.00355 0.00079 0.00434 2.59166 d11 0.53925 0.00011 0.00348 0.00074 0.00422 0.54348 d12 4.71192 0.00050 0.00328 0.00120 0.00448 4.71640 d13 3.17092 -0.00027 -0.00050 -0.00063 -0.00113 3.16979 d14 3.14495 -0.00005 -0.00001 -0.00023 -0.00024 3.14471 d15 3.13877 0.00000 -0.00016 0.00011 -0.00005 3.13872 d16 3.13996 0.00008 0.00039 0.00003 0.00042 3.14038 d17 3.13892 0.00008 0.00035 0.00000 0.00035 3.13926 d18 9.31406 0.00012 -0.00001 -0.00221 -0.00222 9.31184 d19 3.17567 -0.00002 0.00073 0.00172 0.00245 3.17811 d20 1.09182 0.00001 0.00086 0.00178 0.00264 1.09446 d21 5.25517 0.00002 0.00103 0.00144 0.00247 5.25764 d22 3.05809 -0.00011 -0.00779 0.00039 -0.00740 3.05069 d23 0.98892 -0.00012 -0.00805 0.00065 -0.00740 0.98151 d24 5.13750 -0.00009 -0.00800 0.00059 -0.00742 5.13009 d25 3.09036 -0.00002 -0.00415 0.00046 -0.00369 3.08667 d26 1.01768 -0.00008 -0.00422 0.00040 -0.00382 1.01386 d27 5.14934 -0.00015 -0.00454 0.00020 -0.00434 5.14500 d28 3.21663 -0.00002 -0.00660 -0.00203 -0.00863 3.20799 d29 1.12648 0.00000 -0.00637 -0.00206 -0.00842 1.11806 d30 5.28365 -0.00002 -0.00670 -0.00227 -0.00897 5.27467 d31 2.99112 0.00008 0.01194 0.01214 0.02408 3.01520 d32 0.91931 0.00015 0.01271 0.01260 0.02531 0.94463 d33 5.07579 0.00004 0.01223 0.01247 0.02471 5.10049 d34 1.08799 0.00006 -0.00542 -0.00078 -0.00620 1.08179 d35 -1.05139 -0.00020 -0.00578 -0.00067 -0.00645 -1.05784 d36 3.15881 0.00001 -0.00540 -0.00067 -0.00606 3.15274 d37 -2.75110 -0.00013 0.06787 -0.01129 0.05658 -2.69451 d38 1.43265 -0.00001 0.06613 -0.01085 0.05529 1.48794 d39 -0.67335 0.00007 0.06807 -0.01111 0.05696 -0.61638 d5 11.25610 -0.00105 -0.00285 -0.00204 -0.00488 11.25122 d9 7.33038 0.00103 0.00000 0.00000 0.00000 7.33038 Item Value Threshold Converged? Maximum Force 0.001046 0.002500 YES RMS Force 0.000196 0.001667 YES Maximum Displacement 0.056963 0.010000 NO RMS Displacement 0.010015 0.006667 NO Predicted change in Energy=-8.128888D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.360914( 1) 3 3 N 2 1.347700( 2) 1 121.526( 42) 4 4 C 3 1.346057( 3) 2 119.550( 43) 1 0.009( 82) 0 5 5 C 4 1.362217( 4) 3 121.431( 44) 2 0.024( 83) 0 6 6 C 1 1.406809( 5) 2 120.553( 45) 3 -0.024( 84) 0 7 7 C 6 1.487910( 6) 1 122.252( 46) 2 179.957( 85) 0 8 8 Si 7 1.945231( 7) 6 110.581( 47) 1 644.647( 86) 0 9 9 C 8 1.883243( 8) 7 106.438( 48) 6 298.503( 87) 0 10 10 C 8 1.877993( 9) 7 109.451( 49) 6 179.869( 88) 0 11 11 C 8 1.882338( 10) 7 111.838( 50) 6 57.212( 89) 0 12 12 Si 7 1.942560( 11) 6 113.552( 51) 1 420.000( 90) 0 13 13 C 12 1.878784( 12) 7 107.214( 52) 6 148.491( 91) 0 14 14 C 12 1.885047( 13) 7 108.180( 53) 6 31.139( 92) 0 15 15 C 12 1.883047( 14) 7 112.568( 54) 6 270.230( 93) 0 16 16 C 3 1.494417( 15) 2 120.048( 55) 1 181.616( 94) 0 17 17 H 1 1.067803( 16) 2 118.933( 56) 3 180.179( 95) 0 18 18 H 2 1.069216( 17) 1 121.861( 57) 6 179.835( 96) 0 19 19 H 4 1.069038( 18) 3 116.722( 58) 2 179.931( 97) 0 20 20 H 5 1.068940( 19) 4 119.021( 59) 3 179.867( 98) 0 21 21 H 7 1.092857( 20) 6 107.402( 60) 1 533.529( 99) 0 22 22 H 9 1.088169( 21) 8 110.314( 61) 7 182.092(100) 0 23 23 H 9 1.087893( 22) 8 112.216( 62) 7 62.708(101) 0 24 24 H 9 1.088153( 23) 8 111.851( 63) 7 301.241(102) 0 25 25 H 10 1.088471( 24) 8 109.178( 64) 7 174.792(103) 0 26 26 H 10 1.087315( 25) 8 112.106( 65) 7 56.237(104) 0 27 27 H 10 1.086220( 26) 8 113.058( 66) 7 293.932(105) 0 28 28 H 11 1.088867( 27) 8 108.698( 67) 7 176.853(106) 0 29 29 H 11 1.086115( 28) 8 113.334( 68) 7 58.090(107) 0 30 30 H 11 1.086997( 29) 8 112.410( 69) 7 294.787(108) 0 31 31 H 13 1.088491( 30) 12 109.649( 70) 7 183.804(109) 0 32 32 H 13 1.085186( 31) 12 113.265( 71) 7 64.060(110) 0 33 33 H 13 1.088206( 32) 12 111.501( 72) 7 302.217(111) 0 34 34 H 14 1.088235( 33) 12 109.711( 73) 7 172.758(112) 0 35 35 H 14 1.088211( 34) 12 111.616( 74) 7 54.123(113) 0 36 36 H 14 1.086928( 35) 12 112.975( 75) 7 292.237(114) 0 37 37 H 15 1.087783( 36) 12 113.058( 76) 7 61.982(115) 0 38 38 H 15 1.086584( 37) 12 112.698( 77) 7 -60.610(116) 0 39 39 H 15 1.088578( 38) 12 109.132( 78) 7 180.639(117) 0 40 40 H 16 1.078199( 39) 3 108.896( 79) 2 -154.384(118) 0 41 41 H 16 1.079725( 40) 3 109.226( 80) 2 85.253(119) 0 42 42 H 16 1.078479( 41) 3 108.943( 81) 2 -35.316(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.360914 3 7 0 1.148780 0.000000 2.065611 4 6 0 2.326932 0.000191 1.414591 5 6 0 2.386514 0.000873 0.053677 6 6 0 1.211489 0.000507 -0.715126 7 6 0 1.255609 -0.000422 -2.202381 8 14 0 0.817011 -1.763120 -2.898404 9 6 0 2.131971 -2.938871 -2.238787 10 6 0 0.878087 -1.727434 -4.775064 11 6 0 -0.871771 -2.348675 -2.308202 12 14 0 0.387410 1.540529 -3.005649 13 6 0 1.298006 1.921126 -4.604333 14 6 0 0.577664 3.001869 -1.830196 15 6 0 -1.441680 1.245549 -3.342221 16 6 0 1.110485 -0.036476 3.559093 17 1 0 -0.934525 0.002916 -0.516582 18 1 0 -0.908120 0.002233 1.925305 19 1 0 3.209491 0.001340 2.017857 20 1 0 3.343024 0.003178 -0.423519 21 1 0 2.300944 0.117753 -2.498433 22 1 0 1.966932 -3.943736 -2.622349 23 1 0 2.118238 -3.003883 -1.152925 24 1 0 3.132683 -2.639488 -2.543783 25 1 0 0.723437 -2.734864 -5.157082 26 1 0 1.841997 -1.388313 -5.146721 27 1 0 0.109664 -1.097445 -5.213828 28 1 0 -1.088948 -3.310340 -2.770444 29 1 0 -1.679864 -1.676353 -2.581362 30 1 0 -0.904032 -2.503822 -1.232818 31 1 0 0.885330 2.821858 -5.055102 32 1 0 1.220383 1.128136 -5.341062 33 1 0 2.355118 2.108313 -4.426379 34 1 0 0.213746 3.908428 -2.309748 35 1 0 1.620056 3.173003 -1.568788 36 1 0 0.016389 2.879953 -0.907417 37 1 0 -2.015407 1.052200 -2.438492 38 1 0 -1.614074 0.420890 -4.028430 39 1 0 -1.868261 2.136037 -3.800547 40 1 0 2.014466 0.408838 3.942535 41 1 0 1.032012 -1.061949 3.887808 42 1 0 0.260832 0.532684 3.901531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360914 0.000000 3 N 2.363566 1.347700 0.000000 4 C 2.723175 2.327551 1.346057 0.000000 5 C 2.387118 2.721088 2.362174 1.362217 0.000000 6 C 1.406809 2.403674 2.781444 2.404144 1.404188 7 C 2.535160 3.778045 4.269330 3.772297 2.523638 8 Si 3.489534 4.681655 5.278268 4.898067 3.780185 9 C 4.265493 5.112740 5.303911 4.692895 3.736613 10 C 5.153281 6.434694 7.060605 6.587539 5.345946 11 C 3.406473 4.442822 5.359958 5.441329 4.659965 12 Si 3.399595 4.646524 5.354493 5.066844 3.965657 13 C 5.155136 6.399977 6.942705 6.401259 5.154540 14 C 3.562938 4.419060 4.951233 4.753804 3.978303 15 C 3.847113 5.074378 6.124257 6.195209 5.266538 16 C 3.728491 2.463026 1.494417 2.465761 3.730628 17 H 1.067803 2.097221 3.317814 3.790322 3.369644 18 H 2.128728 1.069216 2.061681 3.275117 3.789143 19 H 3.791119 3.276036 2.061265 1.069038 2.129623 20 H 3.369746 3.789462 3.318206 2.100262 1.068940 21 H 3.398585 4.494749 4.708700 3.914876 2.556218 22 H 5.128215 5.940392 6.180566 5.655179 4.785092 23 H 3.852204 4.453047 4.508008 3.957290 3.249064 24 H 4.821974 5.659262 5.670034 4.825542 3.778236 25 H 5.882035 7.105428 7.734836 7.296479 6.115725 26 H 5.639956 6.904323 7.377378 6.724130 5.410220 27 H 5.329204 6.666607 7.434675 7.075099 5.842685 28 H 4.451911 5.404837 6.273213 6.335800 5.569436 29 H 3.506498 4.601482 5.692605 5.901936 5.127567 30 H 2.933639 3.716698 4.621991 4.870111 4.330850 31 H 5.856684 7.064839 7.663997 7.203954 6.025872 32 H 5.593654 6.904962 7.492438 6.937979 5.633276 33 H 5.439154 6.594264 6.931535 6.209823 4.951080 34 H 4.544935 5.366121 5.940864 5.797463 5.057242 35 H 3.892766 4.612557 4.847568 4.412138 3.644484 36 H 3.019570 3.666023 4.291310 4.361578 3.851013 37 H 3.333952 4.427694 5.604120 5.899906 5.166538 38 H 4.360118 5.641578 6.704316 6.733126 5.731031 39 H 4.743122 5.890138 6.933758 7.025606 6.125119 40 H 4.446212 3.299999 2.106989 2.579754 3.927858 41 H 4.160269 2.928819 2.112290 2.986932 4.202954 42 H 3.946356 2.608931 2.107796 3.276765 4.428016 6 7 8 9 10 6 C 0.000000 7 C 1.487910 0.000000 8 Si 2.834202 1.945231 0.000000 9 C 3.436390 3.066565 1.883243 0.000000 10 C 4.424934 3.121505 1.877993 3.077744 0.000000 11 C 3.520870 3.170368 1.882338 3.061963 3.087613 12 Si 2.880498 1.942560 3.333190 4.867915 3.748490 13 C 4.338455 3.076282 4.088425 5.469084 3.676611 14 C 3.263937 3.100303 4.889118 6.154284 5.579320 15 C 3.935869 3.182302 3.788238 5.612301 4.033979 16 C 4.275572 5.763414 6.690792 6.563744 8.507145 17 H 2.155181 2.763805 3.443812 4.585139 4.941088 18 H 3.385944 4.660420 5.418553 5.935646 7.146833 19 H 3.385441 4.650599 5.745164 5.284402 7.387008 20 H 2.151391 2.742566 3.952924 3.662991 5.292153 21 H 2.093046 1.092857 2.428934 3.072283 3.257650 22 H 4.445813 4.028906 2.480647 1.088169 3.275937 23 H 3.168631 3.296402 2.505870 1.087893 4.035739 24 H 3.742265 3.256476 2.501222 1.088153 3.300555 25 H 5.239410 4.060866 2.460623 3.246849 1.088471 26 H 4.686726 3.307451 2.499201 3.308232 1.087315 27 H 4.760025 3.403742 2.510907 4.041219 1.086220 28 H 4.525268 4.095753 2.458239 3.285569 3.223867 29 H 3.828135 3.401378 2.518418 4.030061 3.370171 30 H 3.318900 3.445448 2.506951 3.227778 4.040573 31 H 5.186694 4.029936 5.067350 6.532361 4.557909 32 H 4.761398 3.335596 3.806395 5.195734 2.931177 33 H 4.418612 3.256048 4.437170 5.505399 4.125064 34 H 4.337068 4.046741 5.733839 7.111268 6.187251 35 H 3.310649 3.256515 5.174754 6.169762 5.902966 36 H 3.123531 3.392515 5.114993 6.333004 6.076943 37 H 3.806430 3.444315 4.019967 5.759277 4.643085 38 H 4.374758 3.427394 3.457894 5.340755 3.373963 39 H 4.854397 4.108181 4.819540 6.647980 4.839268 40 H 4.743976 6.205107 7.276658 7.030626 9.047185 41 H 4.727370 6.186052 6.825727 6.501378 8.689760 42 H 4.743467 6.207377 7.198553 7.297695 8.987349 11 12 13 14 15 11 C 0.000000 12 Si 4.147032 0.000000 13 C 5.311435 1.878784 0.000000 14 C 5.563962 1.885047 3.063125 0.000000 15 C 3.783178 1.883047 3.091150 3.073862 0.000000 16 C 6.610655 6.790112 8.396957 6.209659 7.468953 17 H 2.956995 3.210487 5.037205 3.606386 3.128191 18 H 4.842589 5.325322 7.154390 5.030820 5.438506 19 H 6.394847 5.963963 7.154911 5.544114 7.204991 20 H 5.181481 4.215032 5.033868 4.314870 5.740706 21 H 4.023130 2.437862 2.948364 3.425545 3.998892 22 H 3.271261 5.720050 6.226743 7.127342 6.250243 23 H 3.271715 5.203848 6.069655 6.237076 5.960177 24 H 4.021905 5.022190 5.330207 6.233958 6.054405 25 H 3.287848 4.797975 4.723759 6.633214 4.881100 26 H 4.042774 3.908725 3.397426 5.645492 4.579955 27 H 3.312318 3.451392 3.300820 5.335950 3.376271 28 H 1.088867 5.076010 6.035638 6.595880 4.605157 29 H 1.086115 3.847333 5.089398 5.248470 3.028721 30 H 1.086997 4.600818 5.982996 5.732793 4.335485 31 H 6.112878 2.467790 1.088491 3.244547 3.291457 32 H 5.065921 2.513576 1.085186 4.031147 3.331026 33 H 5.896120 2.492534 1.088206 3.270773 4.041712 34 H 6.350566 2.474143 3.223369 1.088235 3.301116 35 H 6.102857 2.499792 3.299310 1.088211 4.029190 36 H 5.485397 2.516801 4.028532 1.086928 3.274983 37 H 3.590380 2.516677 4.052728 3.300796 1.087783 38 H 3.343753 2.511097 3.326045 4.037004 1.086584 39 H 4.830396 2.464658 3.273759 3.257989 1.088578 40 H 7.416600 7.225324 8.709149 6.489425 8.106337 41 H 6.608374 7.396496 9.004773 7.029695 7.982294 42 H 6.938718 6.981469 8.680623 6.248995 7.475203 16 17 18 19 20 16 C 0.000000 17 H 4.560125 0.000000 18 H 2.597215 2.442029 0.000000 19 H 2.604355 4.857598 4.118651 0.000000 20 H 4.565852 4.278562 4.856871 2.445026 0.000000 21 H 6.175322 3.795943 5.466342 4.608242 2.324721 22 H 7.362772 5.331864 6.672162 6.216035 4.722988 23 H 5.658991 4.331874 5.260330 4.502894 3.327844 24 H 6.936141 5.256807 6.578717 5.271473 3.394620 25 H 9.132513 5.637244 7.766201 8.071371 6.063475 26 H 8.840462 5.575194 7.714293 7.425117 5.147618 27 H 8.893337 4.936117 7.294683 7.944403 5.883286 28 H 7.457796 4.010162 5.749425 7.236824 6.010809 29 H 6.941212 2.763836 4.870655 6.919051 5.718961 30 H 5.753998 2.607232 4.031634 5.810663 4.997749 31 H 9.078828 5.644154 7.739045 7.961394 5.952880 32 H 8.976700 5.402348 7.654950 7.705836 5.472966 33 H 8.361638 5.526388 7.445010 6.833554 4.629302 34 H 7.128092 4.448258 5.869635 6.554998 5.348011 35 H 6.070880 4.205054 5.352956 5.044777 3.785241 36 H 5.445394 3.055214 4.142500 5.199956 4.424533 37 H 6.850361 2.441934 4.622904 6.947152 5.820082 38 H 8.074831 3.601328 6.010041 7.745992 6.143507 39 H 8.231466 4.025729 6.185496 8.012136 6.565888 40 H 1.078199 5.361440 3.574360 2.301853 4.581709 41 H 1.079725 4.939621 2.957704 3.060836 5.006278 42 H 1.078479 4.607521 2.356543 3.539088 5.337260 21 22 23 24 25 21 H 0.000000 22 H 4.077084 0.000000 23 H 3.404172 1.750836 0.000000 24 H 2.880317 1.751060 1.759650 0.000000 25 H 4.206467 3.071241 4.248660 3.555684 0.000000 26 H 3.080957 3.594197 4.317034 3.163321 1.750566 27 H 3.694832 4.273942 4.915263 4.318065 1.749594 28 H 4.828786 3.124344 3.605041 4.280605 3.051549 29 H 4.367210 4.294395 4.269467 4.908120 3.678401 30 H 4.329700 3.499512 3.064402 4.246421 4.254630 31 H 3.981545 7.270586 7.119431 6.417447 5.560015 32 H 3.204531 5.802811 5.951488 5.067213 3.899176 33 H 2.771685 6.327125 6.075044 5.166274 5.162622 34 H 4.331421 8.051575 7.262601 7.172878 7.245718 35 H 3.265333 7.202659 6.210882 6.084711 6.970127 36 H 3.921769 7.301256 6.252805 6.546236 7.077128 37 H 4.416749 6.391573 5.932243 6.335809 5.406833 38 H 4.214278 5.818129 5.824753 5.839674 4.086147 39 H 4.811573 7.284264 7.022880 7.028124 5.681792 40 H 6.453904 7.876856 6.133608 7.253621 9.713529 41 H 6.617097 7.180593 5.509989 6.947432 9.203472 42 H 6.730064 8.093833 6.442421 7.736425 9.641023 26 27 28 29 30 26 H 0.000000 27 H 1.757864 0.000000 28 H 4.234539 3.507663 0.000000 29 H 4.366639 3.235340 1.747812 0.000000 30 H 4.909549 4.342109 1.746126 1.762155 0.000000 31 H 4.318466 3.998473 6.835297 5.738773 6.795185 32 H 2.599363 2.490601 5.625047 4.887999 5.880639 33 H 3.606741 3.992371 6.630649 5.831712 6.487887 34 H 6.225359 5.788202 7.349820 5.903331 6.597436 35 H 5.801420 5.814149 7.128563 5.952397 6.221755 36 H 6.286703 5.862898 6.558381 5.141915 5.471571 37 H 5.307558 4.103583 4.472166 2.752817 3.915877 38 H 4.058105 2.584914 3.972450 2.548875 4.107742 39 H 5.291431 4.045362 5.597451 4.007021 5.389922 40 H 9.266827 9.472917 8.278136 7.781859 6.617061 41 H 9.076635 9.148321 7.340712 7.041443 5.661102 42 H 9.384092 9.261206 7.817031 7.118570 6.077731 31 32 33 34 35 31 H 0.000000 32 H 1.750065 0.000000 33 H 1.750633 1.756421 0.000000 34 H 3.027974 4.234644 3.507993 0.000000 35 H 3.580155 4.309440 3.136831 1.751450 0.000000 36 H 4.238127 4.916876 4.295134 1.750212 1.759272 37 H 4.288661 4.347530 4.916153 3.625430 4.297765 38 H 3.614654 3.202709 4.331310 4.296245 4.907500 39 H 3.102663 3.595660 4.269586 3.114258 4.269004 40 H 9.383767 9.345220 8.546519 7.387880 6.178257 41 H 9.750954 9.487044 8.995937 7.986483 6.932176 42 H 9.265613 9.311327 8.730562 7.069501 6.224400 36 37 38 39 40 36 H 0.000000 37 H 3.132582 0.000000 38 H 4.294894 1.757135 0.000000 39 H 3.532069 1.746868 1.748791 0.000000 40 H 5.798341 7.574385 8.758009 8.832559 0.000000 41 H 6.290013 7.333380 8.477464 8.817567 1.769583 42 H 5.356809 6.756260 8.149358 8.150201 1.758480 41 42 41 H 0.000000 42 H 1.771373 0.000000 Interatomic angles: C1-C2-N3=121.5263 C2-N3-C4=119.5497 N3-C4-C5=121.4309 C2-C1-C6=120.5528 C1-C6-C7=122.2519 C6-C7-Si8=110.5811 C7-Si8-C9=106.4381 C7-Si8-C10=109.4512 C9-Si8-C10=109.8259 C7-Si8-C11=111.8382 C9-Si8-C11=108.8086 C10-Si8-C11=110.3903 C6-C7-Si12=113.5519 Si8-C7-Si12=118.0403 C7-Si12-C13=107.2139 C7-Si12-C14=108.1795 C13-Si12-C14=108.9439 C7-Si12-C15=112.5677 C13-Si12-C15=110.5135 C14-Si12-C15=109.3253 C2-N3-C16=120.0476 C4-N3-C16=120.3831 C2-C1-H17=118.9326 C6-C1-H17=120.5143 C1-C2-H18=121.8606 N3-C2-H18=116.613 N3-C4-H19=116.7217 C5-C4-H19=121.8473 C4-C5-H20=119.0212 C6-C7-H21=107.4019 Si8-C7-H21=102.5168 Si12-C7-H21=103.2796 Si8-C9-H22=110.3142 Si8-C9-H23=112.2159 H22-C9-H23=107.1412 Si8-C9-H24=111.8508 H22-C9-H24=107.1425 H23-C9-H24=107.9276 Si8-C10-H25=109.1783 Si8-C10-H26=112.1063 H25-C10-H26=107.137 Si8-C10-H27=113.0581 H25-C10-H27=107.1288 H26-C10-H27=107.9495 Si8-C11-H28=108.6977 Si8-C11-H29=113.3343 H28-C11-H29=106.9501 Si8-C11-H30=112.4095 H28-C11-H30=106.7385 H29-C11-H30=108.366 Si12-C13-H31=109.6494 Si12-C13-H32=113.265 H31-C13-H32=107.2431 Si12-C13-H33=111.5012 H31-C13-H33=107.0779 H32-C13-H33=107.8305 Si12-C14-H34=109.7105 Si12-C14-H35=111.616 H34-C14-H35=107.1683 Si12-C14-H36=112.9746 H34-C14-H36=107.15 H35-C14-H36=107.9594 Si12-C15-H37=113.0581 Si12-C15-H38=112.6982 H37-C15-H38=107.824 Si12-C15-H39=109.1323 H37-C15-H39=106.7689 H38-C15-H39=107.0241 N3-C16-H40=108.8955 N3-C16-H41=109.2261 H40-C16-H41=110.1774 N3-C16-H42=108.943 H40-C16-H42=109.2469 H41-C16-H42=110.3223 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.389004 -0.219463 0.930607 2 6 0 -2.739366 -0.243425 1.098043 3 7 0 -3.581373 -0.085850 0.057616 4 6 0 -3.081824 0.099752 -1.178456 5 6 0 -1.738868 0.131856 -1.404453 6 6 0 -0.829990 -0.028112 -0.346108 7 6 0 0.640251 0.005522 -0.572238 8 14 0 1.387026 1.695897 0.035118 9 6 0 0.570189 3.041479 -0.998706 10 6 0 3.241511 1.702689 -0.261015 11 6 0 1.011830 2.014637 1.851936 12 14 0 1.543761 -1.632547 -0.048846 13 6 0 3.016524 -1.846008 -1.195681 14 6 0 0.352418 -3.070117 -0.308647 15 6 0 2.105321 -1.605581 1.748315 16 6 0 -5.058481 -0.081744 0.284371 17 1 0 -0.760286 -0.351530 1.783527 18 1 0 -3.186520 -0.389943 2.058152 19 1 0 -3.790100 0.218584 -1.970331 20 1 0 -1.384250 0.279511 -2.401989 21 1 0 0.803981 0.048554 -1.651903 22 1 0 0.972223 4.017458 -0.734236 23 1 0 -0.505486 3.084614 -0.841949 24 1 0 0.748171 2.898881 -2.062692 25 1 0 3.640723 2.682715 -0.006164 26 1 0 3.490174 1.516526 -1.303015 27 1 0 3.771789 0.973757 0.345069 28 1 0 1.498373 2.941569 2.151446 29 1 0 1.382679 1.235059 2.511009 30 1 0 -0.051062 2.144344 2.039014 31 1 0 3.514249 -2.789809 -0.980459 32 1 0 3.757925 -1.060385 -1.092000 33 1 0 2.708396 -1.877819 -2.238867 34 1 0 0.872638 -4.011960 -0.145675 35 1 0 -0.036673 -3.089703 -1.324731 36 1 0 -0.493336 -3.048860 0.373747 37 1 0 1.280083 -1.515195 2.451227 38 1 0 2.808401 -0.803555 1.955915 39 1 0 2.612282 -2.541177 1.977776 40 1 0 -5.551713 -0.395077 -0.621752 41 1 0 -5.373942 0.914881 0.554612 42 1 0 -5.293196 -0.776300 1.075331 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5595169 0.3060096 0.2454761 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1428.1487989527 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.68115121 A.U. after 11 cycles Convg = 0.3689D-08 -V/T = 2.0050 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012076 -0.000113803 -0.000011240 2 6 -0.000002404 -0.000026046 0.000002242 3 7 0.000053096 0.000058469 -0.000006601 4 6 -0.000016938 -0.000008240 0.000007825 5 6 0.000001606 -0.000046282 -0.000011022 6 6 -0.000167825 0.000300003 0.000034684 7 6 0.000297656 0.000130714 -0.000110673 8 14 -0.000120411 0.000018718 0.000129204 9 6 0.000027355 0.000007034 -0.000029558 10 6 0.000010182 -0.000020866 0.000014805 11 6 0.000012862 -0.000034760 -0.000044802 12 14 -0.000060972 -0.000052972 -0.000072538 13 6 0.000010728 0.000014888 0.000014560 14 6 0.000050453 0.000016164 -0.000001270 15 6 0.000022091 -0.000029032 0.000019224 16 6 -0.000029879 -0.000020499 0.000004660 17 1 0.000005603 -0.000035289 0.000008538 18 1 -0.000001748 -0.000001362 0.000004843 19 1 -0.000001885 -0.000002060 -0.000005344 20 1 -0.000028595 -0.000013762 0.000020922 21 1 0.000005597 -0.000142232 -0.000008073 22 1 -0.000004423 -0.000003630 0.000004436 23 1 0.000004502 -0.000007139 -0.000009633 24 1 0.000002553 -0.000005040 -0.000000874 25 1 0.000029119 -0.000006357 -0.000003750 26 1 -0.000004564 0.000037478 0.000001477 27 1 -0.000032808 -0.000027417 0.000005974 28 1 -0.000018472 0.000020538 -0.000027224 29 1 -0.000030382 0.000047465 -0.000003091 30 1 0.000033660 -0.000022520 -0.000010647 31 1 -0.000000355 0.000001665 0.000008163 32 1 -0.000013196 0.000018141 -0.000001295 33 1 0.000001623 -0.000019346 -0.000012722 34 1 0.000005334 -0.000006081 0.000001466 35 1 0.000004259 0.000013224 0.000013274 36 1 -0.000008098 -0.000000686 -0.000010900 37 1 -0.000018456 -0.000022615 0.000016525 38 1 -0.000013942 -0.000020417 0.000043285 39 1 0.000009981 0.000003790 0.000021737 40 1 -0.000005471 -0.000011113 -0.000006083 41 1 -0.000002905 -0.000003159 0.000007346 42 1 0.000007543 0.000014432 0.000002149 ------------------------------------------------------------------- Cartesian Forces: Max 0.000300003 RMS 0.000053173 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000021( 1) 3 N 2 -0.000013( 2) 1 0.000041( 42) 4 C 3 -0.000046( 3) 2 -0.000092( 43) 1 -0.000314( 82) 0 5 C 4 -0.000011( 4) 3 -0.000056( 44) 2 -0.000131( 83) 0 6 C 1 0.000039( 5) 2 0.000096( 45) 3 -0.000251( 84) 0 7 C 6 0.000059( 6) 1 -0.000101( 46) 2 -0.000086( 85) 0 8 Si 7 0.000008( 7) 6 0.000148( 47) 1 0.000180( 86) 0 9 C 8 0.000014( 8) 7 0.000054( 48) 6 -0.000157( 87) 0 10 C 8 -0.000019( 9) 7 0.000040( 49) 6 -0.000068( 88) 0 11 C 8 -0.000028( 10) 7 0.000094( 50) 6 0.000161( 89) 0 12 Si 7 -0.000078( 11) 6 -0.000216( 51) 1 -0.000237( 90) 0 13 C 12 -0.000005( 12) 7 0.000067( 52) 6 0.000002( 91) 0 14 C 12 0.000024( 13) 7 -0.000029( 53) 6 0.000117( 92) 0 15 C 12 -0.000007( 14) 7 -0.000357( 54) 6 0.000262( 93) 0 16 C 3 0.000009( 15) 2 -0.000074( 55) 1 0.000008( 94) 0 17 H 1 -0.000009( 16) 2 -0.000010( 56) 3 -0.000062( 95) 0 18 H 2 0.000004( 17) 1 0.000006( 57) 6 0.000002( 96) 0 19 H 4 -0.000005( 18) 3 0.000007( 58) 2 0.000004( 97) 0 20 H 5 -0.000035( 19) 4 -0.000012( 59) 3 0.000024( 98) 0 21 H 7 -0.000008( 20) 6 0.000023( 60) 1 0.000280( 99) 0 22 H 9 0.000002( 21) 8 0.000000( 61) 7 -0.000013( 100) 0 23 H 9 -0.000009( 22) 8 0.000017( 62) 7 0.000006( 101) 0 24 H 9 0.000001( 23) 8 0.000009( 63) 7 -0.000006( 102) 0 25 H 10 0.000003( 24) 8 0.000008( 64) 7 -0.000058( 103) 0 26 H 10 0.000007( 25) 8 -0.000008( 65) 7 -0.000070( 104) 0 27 H 10 0.000005( 26) 8 -0.000021( 66) 7 -0.000079( 105) 0 28 H 11 -0.000003( 27) 8 0.000006( 67) 7 -0.000075( 106) 0 29 H 11 0.000053( 28) 8 -0.000021( 68) 7 -0.000032( 107) 0 30 H 11 -0.000008( 29) 8 -0.000052( 69) 7 -0.000061( 108) 0 31 H 13 -0.000002( 30) 12 -0.000013( 70) 7 0.000009( 109) 0 32 H 13 -0.000011( 31) 12 0.000006( 71) 7 0.000036( 110) 0 33 H 13 -0.000004( 32) 12 0.000020( 72) 7 0.000040( 111) 0 34 H 14 -0.000007( 33) 12 -0.000002( 73) 7 -0.000006( 112) 0 35 H 14 0.000009( 34) 12 0.000034( 74) 7 -0.000003( 113) 0 36 H 14 -0.000005( 35) 12 -0.000014( 75) 7 -0.000020( 114) 0 37 H 15 0.000027( 36) 12 0.000017( 76) 7 -0.000033( 115) 0 38 H 15 -0.000010( 37) 12 0.000028( 77) 7 0.000089( 116) 0 39 H 15 -0.000010( 38) 12 -0.000024( 78) 7 -0.000037( 117) 0 40 H 16 -0.000011( 39) 3 -0.000004( 79) 2 -0.000015( 118) 0 41 H 16 0.000005( 40) 3 0.000012( 80) 2 -0.000005( 119) 0 42 H 16 0.000002( 41) 3 0.000002( 81) 2 -0.000031( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.000357130 RMS 0.000082567 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 9 out of a maximum of 130 on scan point 24 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 2 3 4 6 5 8 7 9 Trust test= 4.89D-01 RLast= 7.83D-02 DXMaxT set to 1.37D-01 Eigenvalues --- 0.00027 0.00256 0.00404 0.00457 0.00728 Eigenvalues --- 0.00830 0.01679 0.03299 0.03647 0.04206 Eigenvalues --- 0.05449 0.07430 0.07904 0.07967 0.08152 Eigenvalues --- 0.08222 0.08299 0.08408 0.08889 0.08966 Eigenvalues --- 0.09158 0.09304 0.09512 0.09985 0.10193 Eigenvalues --- 0.11016 0.11795 0.13001 0.13555 0.16403 Eigenvalues --- 0.17405 0.17804 0.18330 0.18545 0.18757 Eigenvalues --- 0.18970 0.19572 0.19932 0.20062 0.20270 Eigenvalues --- 0.20689 0.21823 0.22071 0.23007 0.23270 Eigenvalues --- 0.24322 0.24584 0.26955 0.28416 0.29486 Eigenvalues --- 0.29971 0.30217 0.30403 0.30755 0.31244 Eigenvalues --- 0.31687 0.31772 0.32060 0.32504 0.32727 Eigenvalues --- 0.33192 0.33333 0.33431 0.33733 0.33936 Eigenvalues --- 0.34127 0.34214 0.34794 0.35122 0.35191 Eigenvalues --- 0.35679 0.36398 0.36574 0.37458 0.37619 Eigenvalues --- 0.38192 0.38396 0.38413 0.38428 0.38468 Eigenvalues --- 0.38502 0.38529 0.38567 0.38627 0.38642 Eigenvalues --- 0.38702 0.38875 0.39140 0.39290 0.39426 Eigenvalues --- 0.39581 0.39920 0.40220 0.40626 0.40821 Eigenvalues --- 0.41177 0.41257 0.41306 0.41330 0.41609 Eigenvalues --- 0.43460 0.44851 0.46991 0.47282 0.49142 Eigenvalues --- 0.51229 0.51789 0.54069 0.56287 0.58164 Eigenvalues --- 0.61627 0.68690 0.74241 0.78365 0.83956 Eigenvalues --- 1.15606 2.15765 3.50408 24.157761000.00000 RFO step: Lambda=-5.93024337D-06. Quartic linear search produced a step of 0.22089. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57175 0.00002 -0.00007 -0.00017 -0.00024 2.57151 r2 2.54678 -0.00001 0.00010 0.00023 0.00034 2.54712 r3 2.54368 -0.00005 -0.00012 -0.00024 -0.00036 2.54332 r4 2.57422 -0.00001 0.00009 0.00017 0.00025 2.57447 r5 2.65848 0.00004 0.00009 0.00019 0.00028 2.65876 r6 2.81174 0.00006 0.00006 -0.00005 0.00001 2.81175 r7 3.67595 0.00001 -0.00007 -0.00002 -0.00009 3.67586 r8 3.55881 0.00001 0.00001 -0.00007 -0.00006 3.55875 r9 3.54889 -0.00002 0.00002 -0.00003 -0.00001 3.54888 r10 3.55710 -0.00003 0.00002 -0.00010 -0.00008 3.55703 r11 3.67091 -0.00008 0.00009 -0.00031 -0.00022 3.67069 r12 3.55039 0.00000 0.00000 0.00003 0.00003 3.55042 r13 3.56222 0.00002 0.00000 0.00011 0.00011 3.56233 r14 3.55844 -0.00001 0.00001 0.00011 0.00011 3.55856 r15 2.82404 0.00001 0.00000 0.00001 0.00001 2.82405 r16 2.01785 -0.00001 -0.00001 -0.00001 -0.00002 2.01783 r17 2.02053 0.00000 0.00002 0.00005 0.00007 2.02060 r18 2.02019 0.00000 -0.00002 -0.00005 -0.00008 2.02011 r19 2.02000 -0.00003 0.00000 -0.00002 -0.00002 2.01998 r20 2.06520 -0.00001 0.00002 -0.00024 -0.00022 2.06498 r21 2.05634 0.00000 0.00001 0.00000 0.00001 2.05635 r22 2.05582 -0.00001 -0.00001 0.00002 0.00002 2.05584 r23 2.05631 0.00000 0.00000 -0.00002 -0.00002 2.05629 r24 2.05691 0.00000 0.00000 0.00001 0.00001 2.05693 r25 2.05473 0.00001 0.00000 0.00000 0.00000 2.05473 r26 2.05266 0.00000 -0.00001 0.00000 -0.00001 2.05265 r27 2.05766 0.00000 0.00000 -0.00004 -0.00004 2.05762 r28 2.05246 0.00005 -0.00001 0.00024 0.00023 2.05269 r29 2.05413 -0.00001 0.00001 -0.00002 -0.00002 2.05411 r30 2.05695 0.00000 0.00000 -0.00003 -0.00002 2.05693 r31 2.05070 -0.00001 -0.00001 0.00000 -0.00001 2.05070 r32 2.05641 0.00000 0.00000 -0.00003 -0.00002 2.05639 r33 2.05647 -0.00001 0.00000 -0.00005 -0.00004 2.05642 r34 2.05642 0.00001 0.00000 0.00002 0.00001 2.05643 r35 2.05400 0.00000 -0.00001 0.00006 0.00005 2.05405 r36 2.05561 0.00003 0.00000 0.00006 0.00006 2.05567 r37 2.05335 -0.00001 0.00000 -0.00005 -0.00005 2.05330 r38 2.05711 -0.00001 0.00000 -0.00003 -0.00003 2.05709 r39 2.03750 -0.00001 -0.00004 -0.00009 -0.00013 2.03737 r40 2.04039 0.00001 0.00000 0.00000 0.00000 2.04039 r41 2.03803 0.00000 0.00004 0.00008 0.00012 2.03815 a1 2.12103 0.00004 0.00000 0.00003 0.00003 2.12106 a2 2.08654 -0.00009 0.00000 -0.00002 -0.00002 2.08651 a3 2.11937 -0.00006 0.00000 -0.00001 -0.00002 2.11935 a4 2.10404 0.00010 -0.00001 -0.00003 -0.00004 2.10400 a5 2.13370 -0.00010 0.00000 0.00008 0.00008 2.13378 a6 1.93000 0.00015 0.00051 0.00040 0.00091 1.93092 a7 1.85769 0.00005 0.00014 0.00026 0.00040 1.85809 a8 1.91028 0.00004 0.00005 0.00003 0.00009 1.91037 a9 1.95194 0.00009 -0.00010 -0.00042 -0.00051 1.95143 a10 1.98186 -0.00022 -0.00047 -0.00062 -0.00109 1.98077 a11 1.87123 0.00007 0.00009 0.00060 0.00069 1.87193 a12 1.88809 -0.00003 0.00000 -0.00098 -0.00098 1.88711 a13 1.96468 -0.00036 0.00000 -0.00092 -0.00091 1.96376 a14 2.09523 -0.00007 -0.00042 -0.00090 -0.00131 2.09391 a15 2.07576 -0.00001 0.00000 0.00000 0.00000 2.07577 a16 2.12687 0.00001 0.00006 0.00011 0.00017 2.12704 a17 2.03718 0.00001 0.00007 0.00015 0.00022 2.03740 a18 2.07731 -0.00001 -0.00004 -0.00003 -0.00007 2.07724 a19 1.87452 0.00002 -0.00005 0.00063 0.00057 1.87509 a20 1.92535 0.00000 -0.00008 0.00006 -0.00001 1.92533 a21 1.95854 0.00002 0.00011 0.00003 0.00015 1.95868 a22 1.95216 0.00001 -0.00002 -0.00006 -0.00008 1.95209 a23 1.90552 0.00001 -0.00002 -0.00011 -0.00013 1.90539 a24 1.95662 -0.00001 -0.00007 0.00015 0.00008 1.95670 a25 1.97324 -0.00002 0.00011 -0.00002 0.00009 1.97332 a26 1.89713 0.00001 -0.00002 0.00039 0.00038 1.89751 a27 1.97806 -0.00002 0.00003 -0.00045 -0.00042 1.97764 a28 1.96192 -0.00005 0.00001 -0.00022 -0.00020 1.96171 a29 1.91374 -0.00001 -0.00001 -0.00014 -0.00015 1.91359 a30 1.97685 0.00001 0.00004 -0.00011 -0.00007 1.97678 a31 1.94606 0.00002 -0.00003 0.00032 0.00029 1.94635 a32 1.91481 0.00000 -0.00001 0.00037 0.00036 1.91517 a33 1.94807 0.00003 -0.00003 0.00039 0.00036 1.94843 a34 1.97178 -0.00001 0.00003 -0.00076 -0.00073 1.97105 a35 1.97324 0.00002 -0.00013 0.00064 0.00051 1.97375 a36 1.96696 0.00003 -0.00003 0.00024 0.00021 1.96717 a37 1.90472 -0.00002 0.00015 -0.00059 -0.00044 1.90428 a38 1.90059 0.00000 -0.00006 -0.00011 -0.00017 1.90041 a39 1.90636 0.00001 0.00000 0.00003 0.00004 1.90639 a40 1.90141 0.00000 0.00006 0.00010 0.00016 1.90158 d1 0.00016 -0.00031 0.00003 -0.00024 -0.00020 -0.00004 d2 0.00042 -0.00013 -0.00004 0.00020 0.00016 0.00058 d3 -0.00042 -0.00025 0.00002 -0.00035 -0.00032 -0.00074 d4 3.14084 -0.00009 0.00015 0.00028 0.00043 3.14127 d6 5.20986 -0.00016 -0.00180 -0.00168 -0.00348 5.20638 d7 3.13930 -0.00007 -0.00172 -0.00162 -0.00334 3.13596 d8 0.99854 0.00016 -0.00178 -0.00052 -0.00229 0.99625 d10 2.59166 0.00000 -0.00020 0.00130 0.00110 2.59276 d11 0.54348 0.00012 -0.00021 0.00124 0.00103 0.54450 d12 4.71640 0.00026 -0.00009 0.00150 0.00141 4.71781 d13 3.16979 0.00001 -0.00009 -0.00009 -0.00018 3.16962 d14 3.14471 -0.00006 -0.00005 -0.00024 -0.00029 3.14443 d15 3.13872 0.00000 0.00004 -0.00012 -0.00008 3.13864 d16 3.14038 0.00000 -0.00003 0.00015 0.00012 3.14050 d17 3.13926 0.00002 -0.00004 0.00015 0.00011 3.13937 d18 9.31184 0.00028 -0.00049 0.00198 0.00149 9.31333 d19 3.17811 -0.00001 0.00030 -0.00189 -0.00159 3.17652 d20 1.09446 0.00001 0.00030 -0.00202 -0.00172 1.09274 d21 5.25764 -0.00001 0.00021 -0.00190 -0.00169 5.25596 d22 3.05069 -0.00006 0.00092 -0.00119 -0.00027 3.05042 d23 0.98151 -0.00007 0.00100 -0.00122 -0.00022 0.98130 d24 5.13009 -0.00008 0.00098 -0.00139 -0.00040 5.12969 d25 3.08667 -0.00008 0.00054 -0.00079 -0.00025 3.08642 d26 1.01386 -0.00003 0.00054 -0.00070 -0.00016 1.01370 d27 5.14500 -0.00006 0.00053 -0.00038 0.00015 5.14515 d28 3.20799 0.00001 0.00025 0.00955 0.00980 3.21779 d29 1.11806 0.00004 0.00022 0.00979 0.01002 1.12808 d30 5.27467 0.00004 0.00021 0.00967 0.00988 5.28456 d31 3.01520 -0.00001 0.00141 -0.00779 -0.00638 3.00882 d32 0.94463 0.00000 0.00143 -0.00837 -0.00694 0.93769 d33 5.10049 -0.00002 0.00145 -0.00806 -0.00661 5.09389 d34 1.08179 -0.00003 0.00041 0.00385 0.00426 1.08604 d35 -1.05784 0.00009 0.00047 0.00382 0.00428 -1.05356 d36 3.15274 -0.00004 0.00043 0.00365 0.00408 3.15682 d37 -2.69451 -0.00001 -0.00973 -0.02036 -0.03008 -2.72459 d38 1.48794 0.00000 -0.00944 -0.01986 -0.02930 1.45864 d39 -0.61638 -0.00003 -0.00971 -0.02043 -0.03014 -0.64653 d5 11.25122 0.00018 -0.00015 0.00289 0.00274 11.25396 d9 7.33038 -0.00024 0.00000 0.00000 0.00000 7.33038 Item Value Threshold Converged? Maximum Force 0.000357 0.002500 YES RMS Force 0.000080 0.001667 YES Maximum Displacement 0.030140 0.010000 NO RMS Displacement 0.005174 0.006667 YES Predicted change in Energy=-2.564671D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.360785( 1) 3 3 N 2 1.347879( 2) 1 121.528( 42) 4 4 C 3 1.345867( 3) 2 119.548( 43) 1 -0.002( 82) 0 5 5 C 4 1.362352( 4) 3 121.430( 44) 2 0.033( 83) 0 6 6 C 1 1.406956( 5) 2 120.550( 45) 3 -0.043( 84) 0 7 7 C 6 1.487915( 6) 1 122.257( 46) 2 179.982( 85) 0 8 8 Si 7 1.945182( 7) 6 110.633( 47) 1 644.804( 86) 0 9 9 C 8 1.883210( 8) 7 106.461( 48) 6 298.303( 87) 0 10 10 C 8 1.877988( 9) 7 109.456( 49) 6 179.677( 88) 0 11 11 C 8 1.882298( 10) 7 111.809( 50) 6 57.081( 89) 0 12 12 Si 7 1.942446( 11) 6 113.490( 51) 1 420.000( 90) 0 13 13 C 12 1.878800( 12) 7 107.254( 52) 6 148.554( 91) 0 14 14 C 12 1.885103( 13) 7 108.123( 53) 6 31.198( 92) 0 15 15 C 12 1.883106( 14) 7 112.515( 54) 6 270.311( 93) 0 16 16 C 3 1.494424( 15) 2 119.972( 55) 1 181.606( 94) 0 17 17 H 1 1.067792( 16) 2 118.933( 56) 3 180.162( 95) 0 18 18 H 2 1.069254( 17) 1 121.871( 57) 6 179.831( 96) 0 19 19 H 4 1.068997( 18) 3 116.734( 58) 2 179.937( 97) 0 20 20 H 5 1.068928( 19) 4 119.017( 59) 3 179.873( 98) 0 21 21 H 7 1.092741( 20) 6 107.435( 60) 1 533.615( 99) 0 22 22 H 9 1.088174( 21) 8 110.313( 61) 7 182.001(100) 0 23 23 H 9 1.087901( 22) 8 112.224( 62) 7 62.609(101) 0 24 24 H 9 1.088141( 23) 8 111.846( 63) 7 301.144(102) 0 25 25 H 10 1.088478( 24) 8 109.171( 64) 7 174.776(103) 0 26 26 H 10 1.087317( 25) 8 112.111( 65) 7 56.224(104) 0 27 27 H 10 1.086214( 26) 8 113.063( 66) 7 293.909(105) 0 28 28 H 11 1.088843( 27) 8 108.719( 67) 7 176.839(106) 0 29 29 H 11 1.086237( 28) 8 113.310( 68) 7 58.081(107) 0 30 30 H 11 1.086988( 29) 8 112.398( 69) 7 294.795(108) 0 31 31 H 13 1.088480( 30) 12 109.641( 70) 7 184.366(109) 0 32 32 H 13 1.085183( 31) 12 113.261( 71) 7 64.634(110) 0 33 33 H 13 1.088193( 32) 12 111.518( 72) 7 302.783(111) 0 34 34 H 14 1.088212( 33) 12 109.731( 73) 7 172.393(112) 0 35 35 H 14 1.088218( 34) 12 111.637( 74) 7 53.726(113) 0 36 36 H 14 1.086955( 35) 12 112.933( 75) 7 291.858(114) 0 37 37 H 15 1.087815( 36) 12 113.088( 76) 7 62.226(115) 0 38 38 H 15 1.086558( 37) 12 112.711( 77) 7 -60.364(116) 0 39 39 H 15 1.088564( 38) 12 109.107( 78) 7 180.872(117) 0 40 40 H 16 1.078131( 39) 3 108.886( 79) 2 -156.108(118) 0 41 41 H 16 1.079726( 40) 3 109.228( 80) 2 83.574(119) 0 42 42 H 16 1.078541( 41) 3 108.952( 81) 2 -37.043(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.360785 3 7 0 1.148911 0.000000 2.065612 4 6 0 2.326902 -0.000048 1.414695 5 6 0 2.386479 0.000578 0.053647 6 6 0 1.211645 0.000901 -0.715151 7 6 0 1.255951 0.000531 -2.202406 8 14 0 0.813015 -1.760039 -2.900928 9 6 0 2.127848 -2.939528 -2.247857 10 6 0 0.869105 -1.720662 -4.777665 11 6 0 -0.875870 -2.342836 -2.308424 12 14 0 0.387262 1.542331 -3.003237 13 6 0 1.295122 1.924957 -4.603012 14 6 0 0.580334 3.001577 -1.825553 15 6 0 -1.442396 1.246807 -3.336560 16 6 0 1.108601 -0.036276 3.559052 17 1 0 -0.934517 0.002649 -0.516577 18 1 0 -0.908054 0.002007 1.925354 19 1 0 3.209556 0.001001 2.017751 20 1 0 3.343008 0.002588 -0.423486 21 1 0 2.301206 0.117345 -2.498851 22 1 0 1.959065 -3.943543 -2.632031 23 1 0 2.118366 -3.005868 -1.162022 24 1 0 3.127992 -2.641996 -2.556464 25 1 0 0.712266 -2.727203 -5.161153 26 1 0 1.832396 -1.381959 -5.151307 27 1 0 0.100188 -1.089045 -5.213194 28 1 0 -1.096521 -3.303132 -2.771808 29 1 0 -1.682777 -1.667861 -2.579016 30 1 0 -0.906219 -2.499471 -1.233209 31 1 0 0.888207 2.831784 -5.046717 32 1 0 1.207970 1.137138 -5.344204 33 1 0 2.354449 2.102249 -4.428199 34 1 0 0.222456 3.910527 -2.305073 35 1 0 1.622453 3.167478 -1.559693 36 1 0 0.014838 2.880742 -0.905181 37 1 0 -2.015600 1.056923 -2.431727 38 1 0 -1.616144 0.419746 -4.019488 39 1 0 -1.868796 2.136047 -3.797437 40 1 0 2.025373 0.381302 3.943141 41 1 0 0.999803 -1.059194 3.887089 42 1 0 0.276328 0.558091 3.901544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360785 0.000000 3 N 2.363631 1.347879 0.000000 4 C 2.723203 2.327526 1.345867 0.000000 5 C 2.387082 2.721010 2.362114 1.362352 0.000000 6 C 1.406956 2.403662 2.781471 2.404172 1.404025 7 C 2.535351 3.778061 4.269361 3.772315 2.523464 8 Si 3.489142 4.681979 5.279875 4.900410 3.782204 9 C 4.268656 5.117701 5.310854 4.700474 3.742731 10 C 5.151903 6.434018 7.061828 6.590220 5.348519 11 C 3.403652 4.440622 5.359180 5.441325 4.659816 12 Si 3.398263 4.644722 5.352768 5.065497 3.964645 13 C 5.154660 6.399193 6.942434 6.401797 5.155460 14 C 3.560744 4.415768 4.947112 4.749680 3.974865 15 C 3.842872 5.069525 6.119875 6.191662 5.263732 16 C 3.727890 2.462253 1.494424 2.466543 3.731246 17 H 1.067792 2.097097 3.317888 3.790339 3.369595 18 H 2.128745 1.069254 2.061742 3.275014 3.789095 19 H 3.791117 3.276104 2.061201 1.068997 2.129592 20 H 3.369726 3.789371 3.318084 2.100331 1.068928 21 H 3.399055 4.495120 4.709127 3.915390 2.556589 22 H 5.130015 5.944076 6.186738 5.662371 4.790786 23 H 3.856555 4.459515 4.515829 3.964582 3.253990 24 H 4.827006 5.666508 5.679833 4.836501 3.787574 25 H 5.880685 7.104972 7.736564 7.299739 6.118652 26 H 5.639455 6.904696 7.379762 6.728045 5.413867 27 H 5.326673 6.664326 7.434168 7.076233 5.844143 28 H 4.449265 5.402903 6.273219 6.336955 5.570366 29 H 3.502117 4.597339 5.689709 5.899903 5.125763 30 H 2.930767 3.714484 4.620945 4.869454 4.329908 31 H 5.854679 7.061444 7.659778 7.199928 6.022812 32 H 5.595783 6.907181 7.496796 6.944632 5.640695 33 H 5.437999 6.593574 6.931260 6.209656 4.950252 34 H 4.544785 5.364720 5.937460 5.792923 5.053143 35 H 3.885603 4.603744 4.837354 4.401868 3.635362 36 H 3.019644 3.665173 4.290735 4.361927 3.852191 37 H 3.330619 4.422993 5.599756 5.896564 5.164421 38 H 4.352516 5.633422 6.697026 6.727123 5.726004 39 H 4.740846 5.887473 6.931421 7.023752 6.123597 40 H 4.449257 3.303951 2.106820 2.574759 3.924731 41 H 4.151019 2.916113 2.112322 2.999286 4.212039 42 H 3.950933 2.615967 2.107964 3.271207 4.423785 6 7 8 9 10 6 C 0.000000 7 C 1.487915 0.000000 8 Si 2.835037 1.945182 0.000000 9 C 3.440166 3.066956 1.883210 0.000000 10 C 4.425509 3.121556 1.877988 3.077335 0.000000 11 C 3.519849 3.169743 1.882298 3.063010 3.086938 12 Si 2.879401 1.942446 3.331273 4.866960 3.745382 13 C 4.338712 3.076988 4.087630 5.468400 3.674580 14 C 3.261227 3.099153 4.887081 6.153850 5.576548 15 C 3.932938 3.181287 3.783884 5.608683 4.028113 16 C 4.275606 5.763460 6.692538 6.571753 8.508546 17 H 2.155329 2.764086 3.441811 4.586046 4.937582 18 H 3.386058 4.660615 5.418476 5.940120 7.145372 19 H 3.385321 4.650409 5.747875 5.292657 7.390501 20 H 2.151228 2.742329 3.955431 3.668922 5.296098 21 H 2.093391 1.092741 2.429187 3.072055 3.259168 22 H 4.448787 4.029227 2.480610 1.088174 3.276119 23 H 3.172144 3.296149 2.505958 1.087901 4.035502 24 H 3.748030 3.257737 2.501124 1.088141 3.299267 25 H 5.240120 4.060826 2.460523 3.245958 1.088478 26 H 4.687975 3.307504 2.499257 3.308071 1.087317 27 H 4.759801 3.404086 2.510962 4.040905 1.086214 28 H 4.524832 4.095428 2.458482 3.286836 3.223563 29 H 3.825759 3.400219 2.518155 4.030840 3.368820 30 H 3.317468 3.444465 2.506753 3.229354 4.039986 31 H 5.184687 4.030053 5.069014 6.532868 4.560430 32 H 4.766464 3.341417 3.810409 5.201225 2.933056 33 H 4.416830 3.252394 4.430106 5.497704 4.116190 34 H 4.334919 4.045580 5.732288 7.110348 6.184024 35 H 3.302911 3.252223 5.170544 6.166402 5.900575 36 H 3.124411 3.393931 5.114386 6.335861 6.074440 37 H 3.804855 3.445518 4.019513 5.759652 4.641113 38 H 4.369264 3.424391 3.450139 5.332999 3.366399 39 H 4.852674 4.107139 4.814075 6.643479 4.830233 40 H 4.744106 6.205219 7.272993 7.026156 9.044759 41 H 4.727504 6.186323 6.826657 6.515037 8.690948 42 H 4.743327 6.207153 7.206621 7.312770 8.992929 11 12 13 14 15 11 C 0.000000 12 Si 4.144006 0.000000 13 C 5.309651 1.878800 0.000000 14 C 5.560255 1.885103 3.063381 0.000000 15 C 3.776712 1.883106 3.091568 3.074703 0.000000 16 C 6.609510 6.787928 8.396458 6.204965 7.463468 17 H 2.952195 3.209548 5.036418 3.605795 3.123808 18 H 4.839856 5.323669 7.153411 5.028124 5.433488 19 H 6.395316 5.962496 7.155499 5.539608 7.201482 20 H 5.181982 4.214541 5.035650 4.311856 5.738830 21 H 4.022755 2.438887 2.950790 3.425424 3.999000 22 H 3.271672 5.718669 6.226145 7.126430 6.245481 23 H 3.274034 5.203163 6.068870 6.236603 5.957591 24 H 4.022677 5.021932 5.329619 6.234959 6.051429 25 H 3.287548 4.794908 4.721635 6.630426 4.874880 26 H 4.042273 3.905648 3.394847 5.643021 4.574711 27 H 3.310946 3.448254 3.299151 5.332901 3.370092 28 H 1.088843 5.072838 6.033753 6.592161 4.597881 29 H 1.086237 3.843222 5.086530 5.243379 3.021083 30 H 1.086988 4.598071 5.981391 5.729070 4.329685 31 H 6.114484 2.467680 1.088480 3.240295 3.296742 32 H 5.066415 2.513537 1.085183 4.031248 3.326726 33 H 5.889582 2.492759 1.088193 3.275674 4.042214 34 H 6.349085 2.474459 3.220811 1.088212 3.306222 35 H 6.096373 2.500124 3.303451 1.088218 4.029831 36 H 5.481626 2.516324 4.028226 1.086955 3.271832 37 H 3.587833 2.517140 4.053251 3.299697 1.087815 38 H 3.332808 2.511294 3.328908 4.037786 1.086558 39 H 4.823220 2.464356 3.271679 3.261242 1.088564 40 H 7.410817 7.230737 8.715094 6.498601 8.109782 41 H 6.599263 7.390517 9.004120 7.021403 7.966372 42 H 6.950298 6.975460 8.673738 6.233995 7.471178 16 17 18 19 20 16 C 0.000000 17 H 4.559232 0.000000 18 H 2.595637 2.442075 0.000000 19 H 2.605956 4.857588 4.118646 0.000000 20 H 4.566694 4.278538 4.856808 2.444883 0.000000 21 H 6.176090 3.796375 5.466831 4.608506 2.325007 22 H 7.370178 5.331078 6.675140 6.224437 4.729156 23 H 5.668037 4.334498 5.266728 4.510311 3.331064 24 H 6.947464 5.259208 6.585371 5.283515 3.404358 25 H 9.134557 5.633477 7.764831 8.075655 6.067787 26 H 8.843364 5.572582 7.713920 7.429975 5.152786 27 H 8.892554 4.931594 7.291489 7.946253 5.886327 28 H 7.457527 4.005059 5.746547 7.238748 6.012638 29 H 6.937560 2.757562 4.866005 6.917390 5.717974 30 H 5.752617 2.602877 4.029134 5.810396 4.997187 31 H 9.073787 5.643447 7.735889 7.956677 5.950182 32 H 8.980798 5.402156 7.655884 7.713335 5.482614 33 H 8.361914 5.525070 7.444634 6.833500 4.628558 34 H 7.123936 4.450709 5.869505 6.549348 5.343239 35 H 6.060497 4.200277 5.345018 5.034240 3.777274 36 H 5.443775 3.055439 4.141349 5.200256 4.426343 37 H 6.844351 2.438859 4.617755 6.943708 5.818877 38 H 8.066379 3.592906 6.001421 7.740219 6.139906 39 H 8.228111 4.023469 6.182838 8.010274 6.564913 40 H 1.078131 5.365949 3.580548 2.292170 4.576791 41 H 1.079726 4.925584 2.935042 3.082442 5.019866 42 H 1.078541 4.614592 2.370088 3.530277 5.330947 21 22 23 24 25 21 H 0.000000 22 H 4.077451 0.000000 23 H 3.402205 1.750867 0.000000 24 H 2.881121 1.751035 1.759606 0.000000 25 H 4.207616 3.070904 4.248272 3.553505 0.000000 26 H 3.082729 3.595067 4.316625 3.162194 1.750562 27 H 3.696960 4.273873 4.915206 4.317114 1.749546 28 H 4.828946 3.125104 3.607670 4.281353 3.051618 29 H 4.366407 4.294712 4.271630 4.908457 3.677753 30 H 4.328643 3.500271 3.067511 4.248079 4.254421 31 H 3.982006 7.272036 7.119152 6.417185 5.562947 32 H 3.214215 5.808041 5.956841 5.073444 3.900302 33 H 2.768585 6.319347 6.067660 5.158452 5.153405 34 H 4.329779 8.050411 7.262063 7.172231 7.242690 35 H 3.262826 7.199294 6.205986 6.083600 6.967511 36 H 3.924745 7.302937 6.256435 6.551267 7.074514 37 H 4.418385 6.390833 5.933641 6.336726 5.404685 38 H 4.213006 5.809084 5.817776 5.832798 4.077766 39 H 4.811486 7.278193 7.020125 7.024073 5.672107 40 H 6.453294 7.870296 6.127337 7.252652 9.709542 41 H 6.622546 7.192953 5.525780 6.968058 9.205195 42 H 6.727514 8.110729 6.460233 7.751027 9.649646 26 27 28 29 30 26 H 0.000000 27 H 1.757889 0.000000 28 H 4.234557 3.506374 0.000000 29 H 4.365188 3.233092 1.747849 0.000000 30 H 4.909209 4.340787 1.746245 1.762332 0.000000 31 H 4.319498 4.002697 6.837510 5.739888 6.795962 32 H 2.602492 2.490027 5.625290 4.885765 5.881751 33 H 3.596544 3.985256 6.623516 5.825152 6.481955 34 H 6.221203 5.785139 7.348089 5.901133 6.596277 35 H 5.800098 5.812344 7.122558 5.945087 6.214104 36 H 6.285199 5.858794 6.554366 5.135505 5.468331 37 H 5.305783 4.101011 4.468829 2.748983 3.913452 38 H 4.052109 2.578212 3.960623 2.537224 4.097460 39 H 5.282816 4.035155 5.588648 3.998608 5.384222 40 H 9.265814 9.471363 8.271144 7.777402 6.609666 41 H 9.082400 9.144690 7.332854 7.026893 5.650201 42 H 9.388251 9.264045 7.831181 7.126754 6.092028 31 32 33 34 35 31 H 0.000000 32 H 1.750021 0.000000 33 H 1.750614 1.756393 0.000000 34 H 3.020518 4.230750 3.510403 0.000000 35 H 3.579266 4.314696 3.146246 1.751487 0.000000 36 H 4.232906 4.916162 4.300173 1.750217 1.759269 37 H 4.291900 4.345154 4.916903 3.628773 4.295383 38 H 3.625590 3.200803 4.331681 4.301769 4.908068 39 H 3.105772 3.585637 4.270222 3.122381 4.273192 40 H 9.386989 9.353834 8.552735 7.399061 6.181124 41 H 9.745002 9.491258 8.998545 7.977798 6.922419 42 H 9.252862 9.310591 8.722823 7.054348 6.200489 36 37 38 39 40 36 H 0.000000 37 H 3.127194 0.000000 38 H 4.291330 1.756857 0.000000 39 H 3.530976 1.746776 1.748950 0.000000 40 H 5.813404 7.577919 8.755889 8.840827 0.000000 41 H 6.281648 7.314235 8.458393 8.802861 1.769171 42 H 5.344875 6.753672 8.145143 8.146521 1.758449 41 42 41 H 0.000000 42 H 1.771789 0.000000 Interatomic angles: C1-C2-N3=121.5281 C2-N3-C4=119.5484 N3-C4-C5=121.4299 C2-C1-C6=120.5504 C1-C6-C7=122.2568 C6-C7-Si8=110.6335 C7-Si8-C9=106.4609 C7-Si8-C10=109.4562 C9-Si8-C10=109.8059 C7-Si8-C11=111.8087 C9-Si8-C11=108.8666 C10-Si8-C11=110.3563 C6-C7-Si12=113.4896 Si8-C7-Si12=117.9385 C7-Si12-C13=107.2536 C7-Si12-C14=108.1233 C13-Si12-C14=108.9542 C7-Si12-C15=112.5154 C13-Si12-C15=110.5325 C14-Si12-C15=109.3645 C2-N3-C16=119.9722 C4-N3-C16=120.4596 C2-C1-H17=118.9326 C6-C1-H17=120.5166 C1-C2-H18=121.8706 N3-C2-H18=116.6012 N3-C4-H19=116.7344 C5-C4-H19=121.8356 C4-C5-H20=119.0172 C6-C7-H21=107.4349 Si8-C7-H21=102.5416 Si12-C7-H21=103.3609 Si8-C9-H22=110.3134 Si8-C9-H23=112.2244 H22-C9-H23=107.143 Si8-C9-H24=111.8463 H22-C9-H24=107.1408 H23-C9-H24=107.924 Si8-C10-H25=109.171 Si8-C10-H26=112.1109 H25-C10-H26=107.1359 Si8-C10-H27=113.063 H25-C10-H27=107.1245 H26-C10-H27=107.9521 Si8-C11-H28=108.7192 Si8-C11-H29=113.3102 H28-C11-H29=106.9464 Si8-C11-H30=112.3978 H28-C11-H30=106.7514 H29-C11-H30=108.3737 Si12-C13-H31=109.6408 Si12-C13-H32=113.2609 H31-C13-H32=107.2402 Si12-C13-H33=111.5176 H31-C13-H33=107.0779 H32-C13-H33=107.8292 Si12-C14-H34=109.7311 Si12-C14-H35=111.6367 H34-C14-H35=107.1727 Si12-C14-H36=112.9326 H34-C14-H36=107.1501 H35-C14-H36=107.9567 Si12-C15-H37=113.0875 Si12-C15-H38=112.7105 H37-C15-H38=107.7987 Si12-C15-H39=109.107 H37-C15-H39=106.7594 H38-C15-H39=107.041 N3-C16-H40=108.8857 N3-C16-H41=109.2281 H40-C16-H41=110.1444 N3-C16-H42=108.9522 H40-C16-H42=109.2445 H41-C16-H42=110.3563 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.389064 -0.216042 0.929815 2 6 0 -2.739257 -0.239289 1.097660 3 7 0 -3.581655 -0.082505 0.057198 4 6 0 -3.082481 0.101760 -1.179018 5 6 0 -1.739445 0.133147 -1.405450 6 6 0 -0.830347 -0.026673 -0.347487 7 6 0 0.639816 0.005610 -0.574353 8 14 0 1.390449 1.693657 0.034566 9 6 0 0.580352 3.042217 -1.000619 10 6 0 3.245542 1.695016 -0.257784 11 6 0 1.013641 2.011749 1.851122 12 14 0 1.540480 -1.633192 -0.048781 13 6 0 3.014241 -1.850876 -1.193566 14 6 0 0.345936 -3.068131 -0.308838 15 6 0 2.099429 -1.604081 1.749223 16 6 0 -5.058403 -0.078065 0.286326 17 1 0 -0.760150 -0.347158 1.782726 18 1 0 -3.186370 -0.384351 2.058052 19 1 0 -3.790747 0.220121 -1.970917 20 1 0 -1.385130 0.279865 -2.403218 21 1 0 0.803645 0.048740 -1.653882 22 1 0 0.983917 4.016947 -0.733861 23 1 0 -0.495762 3.087884 -0.847570 24 1 0 0.761619 2.900196 -2.064114 25 1 0 3.646944 2.673987 -0.002288 26 1 0 3.495871 1.507972 -1.299229 27 1 0 3.772562 0.964801 0.349584 28 1 0 1.502200 2.936972 2.152540 29 1 0 1.381679 1.230254 2.509699 30 1 0 -0.049214 2.143833 2.036696 31 1 0 3.503925 -2.799938 -0.983142 32 1 0 3.761588 -1.071868 -1.082928 33 1 0 2.708646 -1.873542 -2.237722 34 1 0 0.865047 -4.011476 -0.151264 35 1 0 -0.047840 -3.083616 -1.323194 36 1 0 -0.496697 -3.047445 0.377467 37 1 0 1.273269 -1.515972 2.451390 38 1 0 2.799802 -0.799985 1.957827 39 1 0 2.608602 -2.538320 1.979250 40 1 0 -5.554222 -0.362896 -0.627677 41 1 0 -5.368948 0.912008 0.584865 42 1 0 -5.295409 -0.794040 1.057337 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5599258 0.3059913 0.2455546 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1428.3117620187 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.68115439 A.U. after 10 cycles Convg = 0.4785D-08 -V/T = 2.0050 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000027930 -0.000052400 -0.000003930 2 6 0.000007216 -0.000046808 0.000002092 3 7 0.000009125 0.000002216 0.000004516 4 6 -0.000001064 -0.000001096 -0.000010082 5 6 0.000021920 0.000013985 0.000017637 6 6 -0.000086969 0.000117617 -0.000014178 7 6 0.000110455 0.000055778 -0.000116351 8 14 -0.000086845 0.000024278 0.000084741 9 6 -0.000010780 -0.000007568 0.000015807 10 6 0.000026785 -0.000016306 -0.000003594 11 6 -0.000027423 -0.000015050 -0.000029533 12 14 0.000040127 -0.000059042 -0.000004084 13 6 -0.000014460 -0.000009350 0.000005898 14 6 -0.000033574 0.000033126 -0.000012468 15 6 -0.000007735 0.000061297 0.000012520 16 6 -0.000014630 0.000026920 -0.000000512 17 1 0.000016867 -0.000020503 0.000016004 18 1 -0.000001213 0.000002298 0.000005069 19 1 0.000000122 -0.000013965 0.000000236 20 1 -0.000018284 -0.000010428 0.000020438 21 1 0.000038946 -0.000082758 0.000008749 22 1 -0.000002898 -0.000004064 0.000009370 23 1 0.000002584 -0.000005677 -0.000006581 24 1 0.000000676 0.000012067 -0.000005055 25 1 0.000033547 -0.000008201 -0.000001034 26 1 -0.000009030 0.000041883 -0.000003017 27 1 -0.000018429 -0.000029606 0.000003561 28 1 -0.000004070 0.000008506 -0.000020984 29 1 0.000036301 -0.000038208 0.000047033 30 1 -0.000001157 -0.000052706 -0.000016090 31 1 -0.000009382 0.000005947 0.000000236 32 1 -0.000002106 0.000004475 0.000003734 33 1 0.000000120 -0.000003777 -0.000001554 34 1 -0.000005807 0.000004000 0.000006912 35 1 0.000001013 0.000009055 -0.000024692 36 1 0.000012902 0.000017796 -0.000007113 37 1 0.000045994 0.000010639 0.000029286 38 1 0.000009181 0.000044127 -0.000004334 39 1 -0.000034890 -0.000006067 -0.000005632 40 1 0.000014084 -0.000020812 -0.000002017 41 1 -0.000007293 0.000004248 -0.000001529 42 1 -0.000001996 0.000004134 0.000000525 ------------------------------------------------------------------- Cartesian Forces: Max 0.000117617 RMS 0.000031001 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000036( 1) 3 N 2 0.000017( 2) 1 0.000181( 42) 4 C 3 -0.000011( 3) 2 0.000101( 43) 1 -0.000034( 82) 0 5 C 4 -0.000038( 4) 3 0.000034( 44) 2 0.000009( 83) 0 6 C 1 0.000027( 5) 2 0.000141( 45) 3 -0.000088( 84) 0 7 C 6 0.000037( 6) 1 -0.000035( 46) 2 -0.000085( 85) 0 8 Si 7 0.000069( 7) 6 -0.000091( 47) 1 -0.000388( 86) 0 9 C 8 0.000001( 8) 7 -0.000006( 48) 6 0.000037( 87) 0 10 C 8 0.000005( 9) 7 0.000006( 49) 6 0.000032( 88) 0 11 C 8 0.000021( 10) 7 0.000401( 50) 6 -0.000177( 89) 0 12 Si 7 0.000089( 11) 6 -0.000131( 51) 1 0.000376( 90) 0 13 C 12 -0.000020( 12) 7 0.000058( 52) 6 0.000054( 91) 0 14 C 12 0.000024( 13) 7 0.000271( 53) 6 0.000104( 92) 0 15 C 12 -0.000035( 14) 7 0.000215( 54) 6 0.000272( 93) 0 16 C 3 -0.000004( 15) 2 -0.000021( 55) 1 -0.000060( 94) 0 17 H 1 -0.000023( 16) 2 -0.000012( 56) 3 -0.000036( 95) 0 18 H 2 0.000004( 17) 1 0.000007( 57) 6 -0.000004( 96) 0 19 H 4 0.000000( 18) 3 0.000000( 58) 2 0.000025( 97) 0 20 H 5 -0.000026( 19) 4 -0.000020( 59) 3 0.000018( 98) 0 21 H 7 0.000026( 20) 6 -0.000033( 60) 1 0.000171( 99) 0 22 H 9 0.000001( 21) 8 0.000008( 61) 7 -0.000019( 100) 0 23 H 9 -0.000006( 22) 8 0.000012( 62) 7 0.000006( 101) 0 24 H 9 0.000005( 23) 8 -0.000024( 63) 7 0.000005( 102) 0 25 H 10 0.000003( 24) 8 0.000002( 64) 7 -0.000067( 103) 0 26 H 10 0.000006( 25) 8 0.000003( 65) 7 -0.000081( 104) 0 27 H 10 -0.000006( 26) 8 -0.000006( 66) 7 -0.000065( 105) 0 28 H 11 0.000002( 27) 8 -0.000014( 67) 7 -0.000043( 106) 0 29 H 11 -0.000062( 28) 8 0.000042( 68) 7 -0.000049( 107) 0 30 H 11 -0.000008( 29) 8 0.000034( 69) 7 -0.000099( 108) 0 31 H 13 0.000008( 30) 12 -0.000014( 70) 7 -0.000006( 109) 0 32 H 13 -0.000006( 31) 12 -0.000002( 71) 7 0.000004( 110) 0 33 H 13 -0.000001( 32) 12 0.000002( 72) 7 0.000007( 111) 0 34 H 14 0.000002( 33) 12 0.000013( 73) 7 0.000014( 112) 0 35 H 14 -0.000004( 34) 12 -0.000015( 74) 7 0.000048( 113) 0 36 H 14 -0.000015( 35) 12 0.000037( 75) 7 -0.000002( 114) 0 37 H 15 -0.000002( 36) 12 -0.000114( 76) 7 0.000010( 115) 0 38 H 15 -0.000032( 37) 12 -0.000006( 77) 7 -0.000060( 116) 0 39 H 15 0.000011( 38) 12 0.000070( 78) 7 -0.000001( 117) 0 40 H 16 0.000003( 39) 3 -0.000006( 79) 2 -0.000048( 118) 0 41 H 16 -0.000004( 40) 3 0.000000( 80) 2 -0.000015( 119) 0 42 H 16 0.000004( 41) 3 -0.000002( 81) 2 -0.000004( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.000400571 RMS 0.000088078 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 10 out of a maximum of 130 on scan point 24 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 3 4 6 5 8 7 9 10 Trust test= 1.24D+00 RLast= 5.67D-02 DXMaxT set to 1.70D-01 Eigenvalues --- -0.00004 0.00157 0.00421 0.00456 0.00723 Eigenvalues --- 0.00798 0.01628 0.03037 0.03640 0.04206 Eigenvalues --- 0.05430 0.07430 0.07907 0.07966 0.08150 Eigenvalues --- 0.08225 0.08299 0.08408 0.08888 0.08993 Eigenvalues --- 0.09158 0.09314 0.09513 0.09987 0.10195 Eigenvalues --- 0.10962 0.11756 0.13001 0.13554 0.16389 Eigenvalues --- 0.17402 0.17802 0.18330 0.18543 0.18755 Eigenvalues --- 0.18970 0.19571 0.19930 0.20060 0.20265 Eigenvalues --- 0.20688 0.21822 0.22070 0.23002 0.23269 Eigenvalues --- 0.24308 0.24579 0.26950 0.28415 0.29486 Eigenvalues --- 0.29969 0.30217 0.30403 0.30753 0.31244 Eigenvalues --- 0.31686 0.31771 0.32060 0.32504 0.32727 Eigenvalues --- 0.33191 0.33332 0.33432 0.33733 0.33936 Eigenvalues --- 0.34124 0.34214 0.34795 0.35121 0.35190 Eigenvalues --- 0.35679 0.36398 0.36574 0.37458 0.37618 Eigenvalues --- 0.38191 0.38396 0.38413 0.38428 0.38469 Eigenvalues --- 0.38502 0.38529 0.38568 0.38628 0.38642 Eigenvalues --- 0.38702 0.38876 0.39140 0.39290 0.39426 Eigenvalues --- 0.39580 0.39920 0.40221 0.40626 0.40821 Eigenvalues --- 0.41177 0.41257 0.41306 0.41329 0.41609 Eigenvalues --- 0.43448 0.44857 0.46993 0.47282 0.49142 Eigenvalues --- 0.51197 0.51789 0.54067 0.56287 0.58163 Eigenvalues --- 0.61627 0.68693 0.74243 0.78295 0.83956 Eigenvalues --- 1.15594 2.15753 3.50405 24.157761000.00000 RFO step: Lambda=-4.72052847D-05. Quartic linear search produced a step of 0.13833. Maximum step size ( 0.170) exceeded in Quadratic search. -- Step size scaled by 0.075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57151 0.00004 -0.00003 -0.00073 -0.00076 2.57075 r2 2.54712 0.00002 0.00005 0.00101 0.00106 2.54818 r3 2.54332 -0.00001 -0.00005 -0.00107 -0.00111 2.54220 r4 2.57447 -0.00004 0.00004 0.00077 0.00081 2.57528 r5 2.65876 0.00003 0.00004 0.00087 0.00091 2.65967 r6 2.81175 0.00004 0.00000 0.00028 0.00028 2.81203 r7 3.67586 0.00007 -0.00001 -0.00050 -0.00051 3.67535 r8 3.55875 0.00000 -0.00001 0.00000 -0.00001 3.55874 r9 3.54888 0.00000 0.00000 0.00012 0.00012 3.54900 r10 3.55703 0.00002 -0.00001 0.00017 0.00016 3.55718 r11 3.67069 0.00009 -0.00003 0.00065 0.00062 3.67131 r12 3.55042 -0.00002 0.00000 0.00006 0.00006 3.55048 r13 3.56233 0.00002 0.00001 0.00005 0.00006 3.56239 r14 3.55856 -0.00004 0.00002 -0.00002 -0.00001 3.55855 r15 2.82405 0.00000 0.00000 -0.00006 -0.00005 2.82400 r16 2.01783 -0.00002 0.00000 -0.00006 -0.00006 2.01777 r17 2.02060 0.00000 0.00001 0.00024 0.00025 2.02085 r18 2.02011 0.00000 -0.00001 -0.00022 -0.00023 2.01988 r19 2.01998 -0.00003 0.00000 -0.00003 -0.00004 2.01994 r20 2.06498 0.00003 -0.00003 0.00007 0.00004 2.06502 r21 2.05635 0.00000 0.00000 0.00006 0.00007 2.05642 r22 2.05584 -0.00001 0.00000 -0.00007 -0.00007 2.05576 r23 2.05629 0.00001 0.00000 -0.00001 -0.00002 2.05627 r24 2.05693 0.00000 0.00000 0.00001 0.00002 2.05694 r25 2.05473 0.00001 0.00000 0.00001 0.00001 2.05474 r26 2.05265 -0.00001 0.00000 -0.00011 -0.00012 2.05253 r27 2.05762 0.00000 -0.00001 0.00000 -0.00001 2.05761 r28 2.05269 -0.00006 0.00003 -0.00006 -0.00003 2.05266 r29 2.05411 -0.00001 0.00000 0.00006 0.00006 2.05417 r30 2.05693 0.00001 0.00000 0.00002 0.00002 2.05694 r31 2.05070 -0.00001 0.00000 -0.00001 -0.00001 2.05069 r32 2.05639 0.00000 0.00000 0.00001 0.00001 2.05640 r33 2.05642 0.00000 -0.00001 0.00001 0.00000 2.05642 r34 2.05643 0.00000 0.00000 -0.00002 -0.00002 2.05641 r35 2.05405 -0.00001 0.00001 -0.00002 -0.00001 2.05404 r36 2.05567 0.00000 0.00001 -0.00003 -0.00002 2.05565 r37 2.05330 -0.00003 -0.00001 0.00000 0.00000 2.05329 r38 2.05709 0.00001 0.00000 0.00004 0.00003 2.05712 r39 2.03737 0.00000 -0.00002 -0.00032 -0.00034 2.03703 r40 2.04039 0.00000 0.00000 -0.00004 -0.00004 2.04035 r41 2.03815 0.00000 0.00002 0.00038 0.00040 2.03855 a1 2.12106 0.00018 0.00000 0.00002 0.00002 2.12108 a2 2.08651 0.00010 0.00000 0.00001 0.00001 2.08653 a3 2.11935 0.00003 0.00000 -0.00004 -0.00004 2.11931 a4 2.10400 0.00014 -0.00001 -0.00011 -0.00012 2.10388 a5 2.13378 -0.00003 0.00001 0.00004 0.00005 2.13383 a6 1.93092 -0.00009 0.00013 0.00389 0.00401 1.93493 a7 1.85809 -0.00001 0.00006 0.00139 0.00144 1.85953 a8 1.91037 0.00001 0.00001 0.00033 0.00035 1.91072 a9 1.95143 0.00040 -0.00007 -0.00095 -0.00102 1.95041 a10 1.98077 -0.00013 -0.00015 -0.00311 -0.00326 1.97750 a11 1.87193 0.00006 0.00010 0.00018 0.00028 1.87221 a12 1.88711 0.00027 -0.00014 0.00009 -0.00005 1.88706 a13 1.96376 0.00022 -0.00013 0.00013 0.00000 1.96377 a14 2.09391 -0.00002 -0.00018 -0.00402 -0.00420 2.08971 a15 2.07577 -0.00001 0.00000 0.00010 0.00010 2.07587 a16 2.12704 0.00001 0.00002 0.00064 0.00066 2.12771 a17 2.03740 0.00000 0.00003 0.00061 0.00064 2.03804 a18 2.07724 -0.00002 -0.00001 -0.00032 -0.00033 2.07692 a19 1.87509 -0.00003 0.00008 -0.00033 -0.00025 1.87484 a20 1.92533 0.00001 0.00000 -0.00072 -0.00072 1.92461 a21 1.95868 0.00001 0.00002 0.00093 0.00095 1.95964 a22 1.95209 -0.00002 -0.00001 -0.00009 -0.00010 1.95199 a23 1.90539 0.00000 -0.00002 -0.00018 -0.00020 1.90519 a24 1.95670 0.00000 0.00001 -0.00051 -0.00050 1.95620 a25 1.97332 -0.00001 0.00001 0.00082 0.00083 1.97415 a26 1.89751 -0.00001 0.00005 0.00002 0.00007 1.89758 a27 1.97764 0.00004 -0.00006 0.00013 0.00007 1.97771 a28 1.96171 0.00003 -0.00003 0.00002 -0.00001 1.96170 a29 1.91359 -0.00001 -0.00002 -0.00003 -0.00005 1.91355 a30 1.97678 0.00000 -0.00001 0.00006 0.00005 1.97682 a31 1.94635 0.00000 0.00004 -0.00006 -0.00002 1.94633 a32 1.91517 0.00001 0.00005 -0.00017 -0.00012 1.91505 a33 1.94843 -0.00002 0.00005 0.00014 0.00019 1.94862 a34 1.97105 0.00004 -0.00010 -0.00007 -0.00017 1.97087 a35 1.97375 -0.00011 0.00007 -0.00087 -0.00079 1.97296 a36 1.96717 -0.00001 0.00003 0.00010 0.00013 1.96730 a37 1.90428 0.00007 -0.00006 0.00068 0.00062 1.90490 a38 1.90041 -0.00001 -0.00002 -0.00038 -0.00040 1.90001 a39 1.90639 0.00000 0.00000 -0.00023 -0.00022 1.90617 a40 1.90158 0.00000 0.00002 0.00055 0.00057 1.90215 d1 -0.00004 -0.00003 -0.00003 0.00023 0.00021 0.00016 d2 0.00058 0.00001 0.00002 -0.00032 -0.00030 0.00028 d3 -0.00074 -0.00009 -0.00004 0.00021 0.00017 -0.00058 d4 3.14127 -0.00008 0.00006 0.00117 0.00123 3.14251 d6 5.20638 0.00004 -0.00048 -0.01049 -0.01097 5.19541 d7 3.13596 0.00003 -0.00046 -0.01015 -0.01061 3.12535 d8 0.99625 -0.00018 -0.00032 -0.01039 -0.01071 0.98554 d10 2.59276 0.00005 0.00015 -0.00255 -0.00240 2.59036 d11 0.54450 0.00010 0.00014 -0.00257 -0.00243 0.54208 d12 4.71781 0.00027 0.00020 -0.00213 -0.00193 4.71588 d13 3.16962 -0.00006 -0.00002 -0.00210 -0.00212 3.16749 d14 3.14443 -0.00004 -0.00004 -0.00034 -0.00038 3.14404 d15 3.13864 0.00000 -0.00001 0.00042 0.00041 3.13905 d16 3.14050 0.00003 0.00002 -0.00034 -0.00032 3.14018 d17 3.13937 0.00002 0.00002 -0.00030 -0.00028 3.13909 d18 9.31333 0.00017 0.00021 -0.00383 -0.00362 9.30971 d19 3.17652 -0.00002 -0.00022 0.00007 -0.00015 3.17637 d20 1.09274 0.00001 -0.00024 0.00021 -0.00002 1.09272 d21 5.25596 0.00000 -0.00023 -0.00057 -0.00081 5.25515 d22 3.05042 -0.00007 -0.00004 0.00731 0.00727 3.05769 d23 0.98130 -0.00008 -0.00003 0.00793 0.00790 0.98920 d24 5.12969 -0.00007 -0.00006 0.00780 0.00774 5.13743 d25 3.08642 -0.00004 -0.00003 0.00550 0.00547 3.09189 d26 1.01370 -0.00005 -0.00002 0.00535 0.00533 1.01903 d27 5.14515 -0.00010 0.00002 0.00546 0.00548 5.15063 d28 3.21779 -0.00001 0.00136 0.00364 0.00500 3.22279 d29 1.12808 0.00000 0.00139 0.00354 0.00492 1.13300 d30 5.28456 0.00001 0.00137 0.00352 0.00489 5.28944 d31 3.00882 0.00001 -0.00088 -0.00140 -0.00228 3.00653 d32 0.93769 0.00005 -0.00096 -0.00137 -0.00233 0.93536 d33 5.09389 0.00000 -0.00091 -0.00139 -0.00230 5.09158 d34 1.08604 0.00001 0.00059 0.00341 0.00399 1.09004 d35 -1.05356 -0.00006 0.00059 0.00359 0.00418 -1.04937 d36 3.15682 0.00000 0.00056 0.00343 0.00399 3.16081 d37 -2.72459 -0.00005 -0.00416 -0.09841 -0.10257 -2.82716 d38 1.45864 -0.00001 -0.00405 -0.09562 -0.09967 1.35897 d39 -0.64653 0.00000 -0.00417 -0.09783 -0.10200 -0.74852 d5 11.25396 -0.00039 0.00038 -0.00088 -0.00050 11.25346 d9 7.33038 0.00038 0.00000 0.00000 0.00000 7.33038 Item Value Threshold Converged? Maximum Force 0.000401 0.002500 YES RMS Force 0.000081 0.001667 YES Maximum Displacement 0.102570 0.010000 NO RMS Displacement 0.016254 0.006667 NO Predicted change in Energy=-4.112167D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.360382( 1) 3 3 N 2 1.348440( 2) 1 121.529( 42) 4 4 C 3 1.345277( 3) 2 119.549( 43) 1 0.009( 82) 0 5 5 C 4 1.362778( 4) 3 121.428( 44) 2 0.016( 83) 0 6 6 C 1 1.407438( 5) 2 120.544( 45) 3 -0.033( 84) 0 7 7 C 6 1.488064( 6) 1 122.260( 46) 2 180.052( 85) 0 8 8 Si 7 1.944913( 7) 6 110.863( 47) 1 644.776( 86) 0 9 9 C 8 1.883206( 8) 7 106.543( 48) 6 297.675( 87) 0 10 10 C 8 1.878051( 9) 7 109.476( 49) 6 179.070( 88) 0 11 11 C 8 1.882381( 10) 7 111.750( 50) 6 56.467( 89) 0 12 12 Si 7 1.942772( 11) 6 113.303( 51) 1 420.000( 90) 0 13 13 C 12 1.878834( 12) 7 107.270( 52) 6 148.416( 91) 0 14 14 C 12 1.885136( 13) 7 108.120( 53) 6 31.059( 92) 0 15 15 C 12 1.883102( 14) 7 112.516( 54) 6 270.200( 93) 0 16 16 C 3 1.494395( 15) 2 119.731( 55) 1 181.484( 94) 0 17 17 H 1 1.067760( 16) 2 118.938( 56) 3 180.140( 95) 0 18 18 H 2 1.069385( 17) 1 121.909( 57) 6 179.854( 96) 0 19 19 H 4 1.068874( 18) 3 116.771( 58) 2 179.919( 97) 0 20 20 H 5 1.068909( 19) 4 118.998( 59) 3 179.857( 98) 0 21 21 H 7 1.092761( 20) 6 107.420( 60) 1 533.407( 99) 0 22 22 H 9 1.088209( 21) 8 110.272( 61) 7 181.993(100) 0 23 23 H 9 1.087863( 22) 8 112.279( 62) 7 62.608(101) 0 24 24 H 9 1.088132( 23) 8 111.841( 63) 7 301.098(102) 0 25 25 H 10 1.088487( 24) 8 109.159( 64) 7 175.193(103) 0 26 26 H 10 1.087323( 25) 8 112.082( 65) 7 56.677(104) 0 27 27 H 10 1.086153( 26) 8 113.111( 66) 7 294.353(105) 0 28 28 H 11 1.088839( 27) 8 108.723( 67) 7 177.152(106) 0 29 29 H 11 1.086220( 28) 8 113.314( 68) 7 58.386(107) 0 30 30 H 11 1.087020( 29) 8 112.397( 69) 7 295.109(108) 0 31 31 H 13 1.088488( 30) 12 109.638( 70) 7 184.652(109) 0 32 32 H 13 1.085177( 31) 12 113.264( 71) 7 64.916(110) 0 33 33 H 13 1.088198( 32) 12 111.516( 72) 7 303.063(111) 0 34 34 H 14 1.088213( 33) 12 109.724( 73) 7 172.262(112) 0 35 35 H 14 1.088207( 34) 12 111.648( 74) 7 53.592(113) 0 36 36 H 14 1.086950( 35) 12 112.923( 75) 7 291.726(114) 0 37 37 H 15 1.087803( 36) 12 113.042( 76) 7 62.455(115) 0 38 38 H 15 1.086555( 37) 12 112.718( 77) 7 -60.125(116) 0 39 39 H 15 1.088582( 38) 12 109.142( 78) 7 181.101(117) 0 40 40 H 16 1.077952( 39) 3 108.863( 79) 2 -161.985(118) 0 41 41 H 16 1.079706( 40) 3 109.215( 80) 2 77.863(119) 0 42 42 H 16 1.078752( 41) 3 108.985( 81) 2 -42.887(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.360382 3 7 0 1.149374 0.000000 2.065526 4 6 0 2.326870 0.000193 1.414931 5 6 0 2.386456 0.000715 0.053456 6 6 0 1.212145 0.000699 -0.715253 7 6 0 1.256704 0.001875 -2.202649 8 14 0 0.814356 -1.754912 -2.910262 9 6 0 2.138060 -2.936220 -2.278770 10 6 0 0.854348 -1.702213 -4.787148 11 6 0 -0.867572 -2.346728 -2.306748 12 14 0 0.387796 1.547649 -2.996338 13 6 0 1.295949 1.938870 -4.593906 14 6 0 0.579951 3.001047 -1.811244 15 6 0 -1.441812 1.253564 -3.331189 16 6 0 1.102717 -0.033608 3.558814 17 1 0 -0.934437 0.002291 -0.516656 18 1 0 -0.907790 0.001786 1.925624 19 1 0 3.209791 0.001535 2.017377 20 1 0 3.343119 0.003192 -0.423362 21 1 0 2.301768 0.121933 -2.498545 22 1 0 1.967698 -3.937298 -2.669945 23 1 0 2.139329 -3.012152 -1.193561 24 1 0 3.134485 -2.633872 -2.594610 25 1 0 0.690507 -2.705480 -5.176270 26 1 0 1.815994 -1.364829 -5.166200 27 1 0 0.084630 -1.064591 -5.212235 28 1 0 -1.087206 -3.307099 -2.770449 29 1 0 -1.679535 -1.674935 -2.569969 30 1 0 -0.889421 -2.505655 -1.231631 31 1 0 0.892153 2.850585 -5.030405 32 1 0 1.205315 1.157008 -5.340958 33 1 0 2.356059 2.110878 -4.418534 34 1 0 0.224164 3.912632 -2.287305 35 1 0 1.621599 3.164582 -1.542133 36 1 0 0.012202 2.876319 -0.892787 37 1 0 -2.015039 1.063336 -2.426457 38 1 0 -1.615752 0.427113 -4.014800 39 1 0 -1.867942 2.143185 -3.791621 40 1 0 2.057053 0.286385 3.944595 41 1 0 0.890887 -1.040783 3.885144 42 1 0 0.335390 0.642885 3.901263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360382 0.000000 3 N 2.363781 1.348440 0.000000 4 C 2.723298 2.327509 1.345277 0.000000 5 C 2.387055 2.720887 2.361947 1.362778 0.000000 6 C 1.407438 2.403655 2.781487 2.404225 1.403539 7 C 2.535936 3.778161 4.269525 3.772551 2.523163 8 Si 3.494641 4.688422 5.286816 4.906668 3.786470 9 C 4.287829 5.141606 5.335896 4.722456 3.758532 10 C 5.152109 6.435803 7.067086 6.597900 5.355256 11 C 3.403072 4.439330 5.356490 5.437223 4.655078 12 Si 3.394650 4.639678 5.347681 5.061020 3.960921 13 C 5.151958 6.394705 6.937488 6.397452 5.152051 14 C 3.552918 4.404751 4.935572 4.739731 3.967689 15 C 3.840190 5.065677 6.116388 6.188664 5.261282 16 C 3.725892 2.459719 1.494395 2.468993 3.733189 17 H 1.067760 2.096771 3.318123 3.790403 3.369475 18 H 2.128877 1.069385 2.061917 3.274727 3.789073 19 H 3.791117 3.276339 2.060979 1.068874 2.129522 20 H 3.369820 3.789221 3.317693 2.100498 1.068909 21 H 3.399372 4.494922 4.708888 3.915450 2.556282 22 H 5.148083 5.968055 6.212620 5.684985 4.806269 23 H 3.882574 4.491371 4.546946 3.989189 3.270091 24 H 4.847089 5.692472 5.709186 4.864870 3.809573 25 H 5.881342 7.108040 7.744274 7.310422 6.127786 26 H 5.643600 6.910635 7.389520 6.740591 5.425399 27 H 5.320518 6.658815 7.431880 7.076775 5.844723 28 H 4.449080 5.402100 6.271033 6.333364 5.566184 29 H 3.497282 4.590632 5.682952 5.893790 5.120785 30 H 2.930237 3.713207 4.615868 4.860874 4.320268 31 H 5.850363 7.054355 7.651420 7.192044 6.016672 32 H 5.596185 6.906476 7.496520 6.945369 5.641969 33 H 5.434176 6.588072 6.924950 6.203641 4.944938 34 H 4.537698 5.353929 5.925525 5.782310 5.045569 35 H 3.875866 4.590071 4.822113 4.388051 3.625047 36 H 3.011715 3.653783 4.279952 4.353775 3.847280 37 H 3.328477 4.419414 5.596616 5.893955 5.162586 38 H 4.348759 5.629002 6.693184 6.723727 5.722779 39 H 4.739076 5.884351 6.928464 7.021186 6.121658 40 H 4.457949 3.315364 2.106370 2.560060 3.915491 41 H 4.119618 2.872513 2.112121 3.040992 4.243027 42 H 3.968077 2.642321 2.108507 3.249753 4.407365 6 7 8 9 10 6 C 0.000000 7 C 1.488064 0.000000 8 Si 2.838745 1.944913 0.000000 9 C 3.453606 3.068384 1.883206 0.000000 10 C 4.428121 3.121768 1.878051 3.076142 0.000000 11 C 3.516886 3.168488 1.882381 3.063023 3.087522 12 Si 2.876796 1.942772 3.331107 4.866561 3.739823 13 C 4.336759 3.077597 4.087861 5.462189 3.672851 14 C 3.256217 3.099391 4.886914 6.156088 5.572428 15 C 3.931447 3.181559 3.783966 5.610469 4.016066 16 C 4.275605 5.763630 6.700372 6.601097 8.514752 17 H 2.155750 2.764719 3.446069 4.602187 4.933780 18 H 3.386496 4.661296 5.425641 5.965401 7.146332 19 H 3.384945 4.650071 5.753680 5.313744 7.399487 20 H 2.150873 2.742077 3.958565 3.678973 5.305187 21 H 2.093348 1.092761 2.429907 3.070407 3.265001 22 H 4.460886 4.030007 2.480072 1.088209 3.273790 23 H 3.188373 3.298734 2.506646 1.087863 4.034970 24 H 3.764085 3.259885 2.501040 1.088132 3.297610 25 H 5.243680 4.061129 2.460428 3.247177 1.088487 26 H 4.694703 3.311091 2.498939 3.303067 1.087323 27 H 4.756993 3.401282 2.511598 4.040395 1.086153 28 H 4.522430 4.094584 2.458612 3.283541 3.226820 29 H 3.822242 3.401193 2.518271 4.031088 3.367075 30 H 3.311349 3.440412 2.506846 3.232264 4.040786 31 H 5.181195 4.030416 5.070666 6.527701 4.559448 32 H 4.768045 3.344542 3.813189 5.196299 2.933432 33 H 4.413127 3.250634 4.426744 5.486284 4.114690 34 H 4.330205 4.045655 5.732142 7.111247 6.178416 35 H 3.295685 3.251484 5.169607 6.166778 5.899533 36 H 3.120989 3.395137 5.114876 6.342384 6.069449 37 H 3.804225 3.446896 4.022694 5.767711 4.631901 38 H 4.366445 3.422824 3.447704 5.330751 3.351409 39 H 4.851930 4.107731 4.813177 6.643578 4.815498 40 H 4.744435 6.205651 7.259494 7.008709 9.035726 41 H 4.727742 6.187260 6.833256 6.568253 8.697555 42 H 4.742712 6.206243 7.237107 7.365624 9.014282 11 12 13 14 15 11 C 0.000000 12 Si 4.149416 0.000000 13 C 5.317731 1.878834 0.000000 14 C 5.562332 1.885136 3.063345 0.000000 15 C 3.786995 1.883102 3.091833 3.074322 0.000000 16 C 6.605859 6.780967 8.390164 6.190310 7.456781 17 H 2.954114 3.207063 5.034772 3.600259 3.121652 18 H 4.840466 5.319206 7.149338 5.017282 5.430121 19 H 6.390405 5.957471 7.150183 5.529147 7.198065 20 H 5.176792 4.211827 5.033010 4.306791 5.737111 21 H 4.021913 2.437982 2.950164 3.424373 3.998534 22 H 3.271174 5.717278 6.219503 7.127681 6.245562 23 H 3.274665 5.206694 6.065168 6.242736 5.965766 24 H 4.022657 5.019044 5.318587 6.236314 6.049562 25 H 3.284885 4.788825 4.719713 6.625713 4.860570 26 H 4.042538 3.902638 3.392992 5.643085 4.564707 27 H 3.315482 3.438882 3.297029 5.323673 3.352940 28 H 1.088839 5.078901 6.043560 6.594861 4.608668 29 H 1.086220 3.852362 5.099942 5.248404 3.035140 30 H 1.087020 4.601603 5.986196 5.728767 4.341084 31 H 6.125928 2.467680 1.088488 3.237763 3.299273 32 H 5.077347 2.513599 1.085177 4.031184 3.325023 33 H 5.892511 2.492775 1.088198 3.277945 4.042416 34 H 6.353884 2.474398 3.219451 1.088213 3.306933 35 H 6.095502 2.500291 3.304805 1.088207 4.029541 36 H 5.482108 2.516220 4.028039 1.086950 3.270060 37 H 3.599937 2.516533 4.053028 3.296541 1.087803 38 H 3.342365 2.511388 3.331482 4.037562 1.086555 39 H 4.833726 2.464851 3.270414 3.263434 1.088582 40 H 7.386880 7.249397 8.730176 6.533062 8.131083 41 H 6.567891 7.369388 8.996483 6.991560 7.923444 42 H 6.994591 6.956885 8.646973 6.184939 7.472598 16 17 18 19 20 16 C 0.000000 17 H 4.556396 0.000000 18 H 2.590502 2.442426 0.000000 19 H 2.610943 4.857566 4.118603 0.000000 20 H 4.569298 4.278573 4.856744 2.444378 0.000000 21 H 6.176853 3.796738 5.467081 4.607879 2.324843 22 H 7.401650 5.345970 6.701050 6.247254 4.739870 23 H 5.703627 4.358108 5.300762 4.531922 3.336857 24 H 6.982412 5.274786 6.612049 5.312387 3.422272 25 H 9.143878 5.628896 7.766643 8.088465 6.079751 26 H 8.854761 5.572446 7.718848 7.444018 5.167021 27 H 8.889923 4.921910 7.284991 7.947990 5.889925 28 H 7.454601 4.006867 5.747523 7.234259 6.007880 29 H 6.927976 2.753970 4.859767 6.910846 5.714112 30 H 5.746998 2.608257 4.031855 5.800481 4.986181 31 H 9.062979 5.641200 7.729281 7.947311 5.944722 32 H 8.979646 5.402389 7.655258 7.713504 5.484911 33 H 8.355105 5.522514 7.439713 6.826356 4.623638 34 H 7.107867 4.446158 5.858738 6.537655 5.337217 35 H 6.042956 4.193448 5.331644 5.019694 3.769571 36 H 5.428964 3.049203 4.129499 5.192111 4.423825 37 H 6.837190 2.437388 4.614488 6.940744 5.817744 38 H 8.059899 3.589105 5.997563 7.736545 6.137470 39 H 8.221444 4.022469 6.180160 8.007152 6.563527 40 H 1.077952 5.378892 3.598268 2.263650 4.562150 41 H 1.079706 4.878079 2.856905 3.154726 5.066217 42 H 1.078752 4.641210 2.420672 3.496075 5.306413 21 22 23 24 25 21 H 0.000000 22 H 4.076559 0.000000 23 H 3.398803 1.750732 0.000000 24 H 2.880470 1.750996 1.759650 0.000000 25 H 4.214337 3.070872 4.249130 3.555717 0.000000 26 H 3.092381 3.587743 4.312782 3.156258 1.750476 27 H 3.699683 4.273363 4.915743 4.314652 1.749542 28 H 4.828803 3.120848 3.603346 4.278648 3.051260 29 H 4.368593 4.293086 4.273918 4.908661 3.670412 30 H 4.323538 3.504494 3.071045 4.250409 4.253972 31 H 3.980310 7.266630 7.116776 6.406279 5.561636 32 H 3.217593 5.802369 5.954426 5.063092 3.900123 33 H 2.764997 6.307838 6.057464 5.142499 5.152235 34 H 4.327870 8.050324 7.267515 7.170852 7.236228 35 H 3.261145 7.199197 6.208187 6.084291 6.966456 36 H 3.925203 7.308053 6.268112 6.557977 7.068579 37 H 4.418852 6.397485 5.948816 6.341547 5.393090 38 H 4.211784 5.804983 5.821389 5.826776 4.059677 39 H 4.810819 7.276164 7.027492 7.019785 5.654420 40 H 6.449882 7.848542 6.106370 7.242234 9.695817 41 H 6.640330 7.246966 5.589110 7.039806 9.215237 42 H 6.715324 8.174551 6.524624 7.795411 9.681903 26 27 28 29 30 26 H 0.000000 27 H 1.757806 0.000000 28 H 4.235636 3.516300 0.000000 29 H 4.365238 3.235177 1.747857 0.000000 30 H 4.909337 4.344037 1.746251 1.762249 0.000000 31 H 4.317596 4.001719 6.851448 5.757400 6.803969 32 H 2.600602 2.491587 5.638388 4.901086 5.889787 33 H 3.596000 3.984088 6.627725 5.834003 6.480885 34 H 6.218807 5.774724 7.353750 5.909727 6.599161 35 H 5.804069 5.806706 7.122432 5.947677 6.209124 36 H 6.285147 5.847534 6.555072 5.137005 5.467484 37 H 5.298961 4.086226 4.481061 2.762478 3.928399 38 H 4.039017 2.559361 3.971411 2.551512 4.107884 39 H 5.269442 4.015036 5.599816 4.013225 5.396551 40 H 9.262354 9.463780 8.239618 7.761984 6.578032 41 H 9.104266 9.133068 7.303832 6.976940 5.612195 42 H 9.404360 9.275462 7.882759 7.163033 6.144922 31 32 33 34 35 31 H 0.000000 32 H 1.750062 0.000000 33 H 1.750592 1.756402 0.000000 34 H 3.016413 4.228583 3.511898 0.000000 35 H 3.577531 4.316795 3.150144 1.751481 0.000000 36 H 4.230231 4.915870 4.302379 1.750301 1.759235 37 H 4.292617 4.344395 4.916524 3.626552 4.292132 38 H 3.632389 3.201540 4.332822 4.303298 4.907980 39 H 3.106947 3.580209 4.270392 3.125830 4.275552 40 H 9.406526 9.365092 8.565051 7.439471 6.211104 41 H 9.727783 9.489474 9.001709 7.942290 6.904663 42 H 9.217299 9.297298 8.686606 7.000142 6.135458 36 37 38 39 40 36 H 0.000000 37 H 3.122300 0.000000 38 H 4.289034 1.756999 0.000000 39 H 3.532090 1.746821 1.748804 0.000000 40 H 5.855718 7.601045 8.767056 8.871433 0.000000 41 H 6.240545 7.260030 8.417071 8.756798 1.767725 42 H 5.298640 6.763234 8.155830 8.141623 1.758720 41 42 41 H 0.000000 42 H 1.773013 0.000000 Interatomic angles: C1-C2-N3=121.5292 C2-N3-C4=119.5491 N3-C4-C5=121.4277 C2-C1-C6=120.5437 C1-C6-C7=122.2596 C6-C7-Si8=110.8633 C7-Si8-C9=106.5434 C7-Si8-C10=109.476 C9-Si8-C10=109.7401 C7-Si8-C11=111.75 C9-Si8-C11=108.8639 C10-Si8-C11=110.3811 C6-C7-Si12=113.3026 Si8-C7-Si12=117.9262 C7-Si12-C13=107.2695 C7-Si12-C14=108.1205 C13-Si12-C14=108.9495 C7-Si12-C15=112.5155 C13-Si12-C15=110.5453 C14-Si12-C15=109.3432 C2-N3-C16=119.7313 C4-N3-C16=120.7029 C2-C1-H17=118.9384 C6-C1-H17=120.5177 C1-C2-H18=121.9087 N3-C2-H18=116.562 N3-C4-H19=116.7713 C5-C4-H19=121.8009 C4-C5-H20=118.9985 C6-C7-H21=107.4204 Si8-C7-H21=102.6053 Si12-C7-H21=103.2789 Si8-C9-H22=110.2721 Si8-C9-H23=112.2789 H22-C9-H23=107.1313 Si8-C9-H24=111.8408 H22-C9-H24=107.1355 H23-C9-H24=107.9313 Si8-C10-H25=109.1594 Si8-C10-H26=112.0821 H25-C10-H26=107.1272 Si8-C10-H27=113.1107 H25-C10-H27=107.1279 H26-C10-H27=107.9487 Si8-C11-H28=108.7233 Si8-C11-H29=113.3142 H28-C11-H29=106.9486 Si8-C11-H30=112.3974 H28-C11-H30=106.7499 H29-C11-H30=108.3651 Si12-C13-H31=109.6381 Si12-C13-H32=113.2636 H31-C13-H32=107.2436 Si12-C13-H33=111.5162 H31-C13-H33=107.0751 H32-C13-H33=107.83 Si12-C14-H34=109.7245 Si12-C14-H35=111.6476 H34-C14-H35=107.1729 Si12-C14-H36=112.9228 H34-C14-H36=107.158 H35-C14-H36=107.9548 Si12-C15-H37=113.042 Si12-C15-H38=112.7181 H37-C15-H38=107.8125 Si12-C15-H39=109.1424 H37-C15-H39=106.763 H38-C15-H39=107.027 N3-C16-H40=108.8626 N3-C16-H41=109.2154 H40-C16-H41=110.0255 N3-C16-H42=108.9849 H40-C16-H42=109.267 H41-C16-H42=110.4556 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.391084 -0.210637 0.929423 2 6 0 -2.741045 -0.231393 1.096198 3 7 0 -3.582733 -0.071666 0.054883 4 6 0 -3.082541 0.112726 -1.180260 5 6 0 -1.738856 0.141820 -1.405713 6 6 0 -0.831010 -0.020620 -0.347720 7 6 0 0.639485 0.007520 -0.573963 8 14 0 1.401953 1.689850 0.035214 9 6 0 0.615620 3.044660 -1.010077 10 6 0 3.259353 1.672308 -0.241978 11 6 0 1.012680 2.016363 1.847729 12 14 0 1.529435 -1.637748 -0.049134 13 6 0 3.001351 -1.865515 -1.194386 14 6 0 0.325016 -3.064476 -0.309058 15 6 0 2.088619 -1.613225 1.748861 16 6 0 -5.058712 -0.068137 0.288742 17 1 0 -0.762992 -0.343624 1.782608 18 1 0 -3.189852 -0.376435 2.055948 19 1 0 -3.789415 0.233171 -1.972922 20 1 0 -1.383845 0.288547 -2.403212 21 1 0 0.803665 0.048332 -1.653549 22 1 0 1.028056 4.015245 -0.741636 23 1 0 -0.461189 3.103375 -0.866962 24 1 0 0.805012 2.898309 -2.071559 25 1 0 3.668952 2.645993 0.020642 26 1 0 3.515656 1.487119 -1.282307 27 1 0 3.774194 0.934128 0.366099 28 1 0 1.503040 2.940494 2.149556 29 1 0 1.372001 1.235659 2.512007 30 1 0 -0.050992 2.153869 2.024664 31 1 0 3.481444 -2.820272 -0.987611 32 1 0 3.756387 -1.094440 -1.080483 33 1 0 2.695848 -1.881031 -2.238705 34 1 0 0.838440 -4.011380 -0.154220 35 1 0 -0.071201 -3.075782 -1.322508 36 1 0 -0.515888 -3.039369 0.379207 37 1 0 1.262222 -1.523954 2.450583 38 1 0 2.791131 -0.811384 1.958928 39 1 0 2.595291 -2.549084 1.977910 40 1 0 -5.560425 -0.248883 -0.648059 41 1 0 -5.353144 0.891379 0.686741 42 1 0 -5.305948 -0.856109 0.982773 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5597488 0.3059564 0.2454980 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1428.2266272313 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.68115333 A.U. after 11 cycles Convg = 0.4596D-08 -V/T = 2.0050 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002840 -0.000171348 -0.000035066 2 6 0.000032975 -0.000037546 0.000017314 3 7 -0.000096501 -0.000164058 -0.000017028 4 6 0.000013745 0.000032465 -0.000019613 5 6 0.000034364 0.000042224 0.000065554 6 6 -0.000011872 -0.000071553 -0.000049538 7 6 0.000078939 0.000488197 -0.000099627 8 14 -0.000146617 -0.000007147 0.000213732 9 6 -0.000018902 0.000023746 0.000010422 10 6 0.000037431 -0.000025412 -0.000002555 11 6 -0.000002394 -0.000037423 -0.000039106 12 14 -0.000001342 -0.000061533 -0.000165352 13 6 0.000009177 -0.000003473 0.000026047 14 6 -0.000013806 0.000034132 -0.000006982 15 6 -0.000001770 0.000019851 0.000009363 16 6 0.000040264 0.000146710 0.000007234 17 1 -0.000000832 -0.000032034 -0.000014702 18 1 0.000004530 -0.000002313 -0.000003490 19 1 0.000005873 -0.000030982 0.000013149 20 1 -0.000009309 -0.000049791 0.000006362 21 1 0.000044663 -0.000201903 0.000020516 22 1 0.000011571 -0.000004314 0.000012544 23 1 -0.000015944 0.000061086 0.000036528 24 1 0.000005115 0.000015460 0.000011265 25 1 0.000039679 -0.000007912 0.000001329 26 1 -0.000005874 0.000050299 -0.000005435 27 1 -0.000023300 -0.000046984 0.000008565 28 1 -0.000017537 0.000021208 -0.000030561 29 1 -0.000001648 0.000027321 0.000012767 30 1 0.000018677 -0.000049069 -0.000027689 31 1 -0.000016396 -0.000006416 -0.000001154 32 1 -0.000000474 0.000000058 0.000009984 33 1 0.000002949 0.000003740 -0.000012171 34 1 -0.000013855 -0.000005306 0.000011101 35 1 0.000011348 0.000019660 -0.000029284 36 1 0.000015853 0.000047337 -0.000021656 37 1 -0.000005944 -0.000010718 0.000017880 38 1 -0.000007232 0.000028465 0.000042922 39 1 -0.000004178 0.000005891 0.000030351 40 1 0.000043538 -0.000056829 -0.000002135 41 1 -0.000008179 0.000032701 -0.000007799 42 1 -0.000029626 -0.000016490 0.000006012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000488197 RMS 0.000066405 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000066( 1) 3 N 2 0.000022( 2) 1 0.000265( 42) 4 C 3 0.000007( 3) 2 0.000292( 43) 1 -0.000113( 82) 0 5 C 4 -0.000071( 4) 3 0.000076( 44) 2 -0.000012( 83) 0 6 C 1 -0.000021( 5) 2 0.000209( 45) 3 -0.000341( 84) 0 7 C 6 -0.000034( 6) 1 -0.000128( 46) 2 -0.000206( 85) 0 8 Si 7 -0.000065( 7) 6 -0.000709( 47) 1 -0.000163( 86) 0 9 C 8 -0.000049( 8) 7 -0.000478( 48) 6 0.000239( 87) 0 10 C 8 -0.000002( 9) 7 0.000064( 49) 6 0.000068( 88) 0 11 C 8 -0.000013( 10) 7 0.000278( 50) 6 0.000096( 89) 0 12 Si 7 0.000105( 11) 6 0.000304( 51) 1 0.000111( 90) 0 13 C 12 -0.000023( 12) 7 0.000008( 52) 6 0.000012( 91) 0 14 C 12 0.000044( 13) 7 0.000362( 53) 6 0.000251( 92) 0 15 C 12 -0.000006( 14) 7 0.000013( 54) 6 0.000400( 93) 0 16 C 3 -0.000001( 15) 2 0.000148( 55) 1 -0.000263( 94) 0 17 H 1 0.000008( 16) 2 0.000025( 56) 3 -0.000057( 95) 0 18 H 2 -0.000006( 17) 1 -0.000001( 57) 6 0.000004( 96) 0 19 H 4 0.000012( 18) 3 -0.000015( 58) 2 0.000056( 97) 0 20 H 5 -0.000011( 19) 4 -0.000003( 59) 3 0.000088( 98) 0 21 H 7 0.000015( 20) 6 -0.000052( 60) 1 0.000405( 99) 0 22 H 9 -0.000002( 21) 8 0.000035( 61) 7 -0.000008( 100) 0 23 H 9 0.000032( 22) 8 -0.000110( 62) 7 -0.000072( 101) 0 24 H 9 0.000006( 23) 8 -0.000010( 63) 7 0.000035( 102) 0 25 H 10 0.000001( 24) 8 -0.000002( 64) 7 -0.000079( 103) 0 26 H 10 0.000012( 25) 8 0.000005( 65) 7 -0.000094( 104) 0 27 H 10 -0.000014( 26) 8 -0.000011( 66) 7 -0.000096( 105) 0 28 H 11 -0.000002( 27) 8 0.000000( 67) 7 -0.000080( 106) 0 29 H 11 0.000015( 28) 8 -0.000020( 68) 7 -0.000046( 107) 0 30 H 11 -0.000021( 29) 8 -0.000005( 69) 7 -0.000106( 108) 0 31 H 13 0.000001( 30) 12 -0.000019( 70) 7 -0.000029( 109) 0 32 H 13 -0.000007( 31) 12 -0.000013( 71) 7 -0.000006( 110) 0 33 H 13 0.000002( 32) 12 0.000027( 72) 7 -0.000003( 111) 0 34 H 14 -0.000005( 33) 12 0.000007( 73) 7 0.000034( 112) 0 35 H 14 0.000007( 34) 12 -0.000010( 74) 7 0.000069( 113) 0 36 H 14 -0.000032( 35) 12 0.000082( 75) 7 -0.000034( 114) 0 37 H 15 0.000020( 36) 12 -0.000008( 76) 7 -0.000015( 115) 0 38 H 15 -0.000047( 37) 12 0.000030( 77) 7 0.000029( 116) 0 39 H 15 -0.000006( 38) 12 0.000000( 78) 7 -0.000059( 117) 0 40 H 16 0.000021( 39) 3 -0.000019( 79) 2 -0.000131( 118) 0 41 H 16 -0.000031( 40) 3 0.000004( 80) 2 -0.000028( 119) 0 42 H 16 0.000013( 41) 3 0.000007( 81) 2 0.000061( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.000708919 RMS 0.000134879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 11 out of a maximum of 130 on scan point 24 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 3 4 6 5 8 7 9 11 10 Trust test=-2.58D-01 RLast= 1.78D-01 DXMaxT set to 8.50D-02 Eigenvalues --- 0.00027 0.00149 0.00425 0.00453 0.00719 Eigenvalues --- 0.00786 0.01600 0.02925 0.03638 0.04206 Eigenvalues --- 0.05419 0.07438 0.07910 0.07966 0.08149 Eigenvalues --- 0.08228 0.08301 0.08408 0.08888 0.09013 Eigenvalues --- 0.09157 0.09325 0.09514 0.09988 0.10199 Eigenvalues --- 0.10938 0.11738 0.13001 0.13553 0.16384 Eigenvalues --- 0.17401 0.17801 0.18329 0.18542 0.18754 Eigenvalues --- 0.18969 0.19571 0.19930 0.20059 0.20263 Eigenvalues --- 0.20688 0.21822 0.22070 0.22999 0.23268 Eigenvalues --- 0.24303 0.24578 0.26947 0.28415 0.29486 Eigenvalues --- 0.29969 0.30218 0.30402 0.30751 0.31244 Eigenvalues --- 0.31686 0.31771 0.32060 0.32504 0.32727 Eigenvalues --- 0.33191 0.33332 0.33433 0.33733 0.33937 Eigenvalues --- 0.34122 0.34215 0.34797 0.35120 0.35190 Eigenvalues --- 0.35679 0.36398 0.36574 0.37457 0.37618 Eigenvalues --- 0.38191 0.38396 0.38414 0.38428 0.38469 Eigenvalues --- 0.38502 0.38529 0.38568 0.38628 0.38641 Eigenvalues --- 0.38702 0.38876 0.39140 0.39290 0.39426 Eigenvalues --- 0.39580 0.39920 0.40222 0.40626 0.40821 Eigenvalues --- 0.41177 0.41257 0.41305 0.41329 0.41609 Eigenvalues --- 0.43442 0.44861 0.46994 0.47282 0.49141 Eigenvalues --- 0.51182 0.51789 0.54065 0.56287 0.58163 Eigenvalues --- 0.61627 0.68704 0.74244 0.78260 0.83955 Eigenvalues --- 1.15587 2.15746 3.50403 24.157761000.00000 RFO step: Lambda=-8.57313114D-06. Quartic linear search produced a step of -0.58813. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57075 0.00007 0.00045 0.00004 0.00049 2.57124 r2 2.54818 0.00002 -0.00062 -0.00006 -0.00068 2.54750 r3 2.54220 0.00001 0.00066 0.00001 0.00066 2.54287 r4 2.57528 -0.00007 -0.00047 -0.00002 -0.00050 2.57478 r5 2.65967 -0.00002 -0.00054 0.00001 -0.00053 2.65915 r6 2.81203 -0.00003 -0.00017 0.00009 -0.00008 2.81196 r7 3.67535 -0.00007 0.00030 0.00013 0.00043 3.67578 r8 3.55874 -0.00005 0.00001 -0.00005 -0.00005 3.55869 r9 3.54900 0.00000 -0.00007 -0.00012 -0.00019 3.54881 r10 3.55718 -0.00001 -0.00009 0.00008 -0.00001 3.55718 r11 3.67131 0.00010 -0.00036 0.00004 -0.00033 3.67098 r12 3.55048 -0.00002 -0.00004 0.00005 0.00001 3.55050 r13 3.56239 0.00004 -0.00004 -0.00005 -0.00009 3.56230 r14 3.55855 -0.00001 0.00000 -0.00006 -0.00005 3.55849 r15 2.82400 0.00000 0.00003 0.00001 0.00005 2.82404 r16 2.01777 0.00001 0.00004 -0.00004 0.00000 2.01777 r17 2.02085 -0.00001 -0.00015 0.00000 -0.00014 2.02070 r18 2.01988 0.00001 0.00014 0.00001 0.00015 2.02003 r19 2.01994 -0.00001 0.00002 -0.00002 0.00000 2.01994 r20 2.06502 0.00001 -0.00002 0.00010 0.00008 2.06509 r21 2.05642 0.00000 -0.00004 0.00001 -0.00003 2.05639 r22 2.05576 0.00003 0.00004 -0.00001 0.00003 2.05580 r23 2.05627 0.00001 0.00001 0.00000 0.00001 2.05628 r24 2.05694 0.00000 -0.00001 0.00001 0.00000 2.05694 r25 2.05474 0.00001 -0.00001 -0.00006 -0.00007 2.05468 r26 2.05253 -0.00001 0.00007 0.00004 0.00011 2.05264 r27 2.05761 0.00000 0.00000 0.00001 0.00002 2.05763 r28 2.05266 0.00002 0.00002 -0.00008 -0.00006 2.05260 r29 2.05417 -0.00002 -0.00004 0.00000 -0.00004 2.05413 r30 2.05694 0.00000 -0.00001 0.00002 0.00002 2.05696 r31 2.05069 -0.00001 0.00001 0.00002 0.00003 2.05072 r32 2.05640 0.00000 -0.00001 -0.00004 -0.00004 2.05635 r33 2.05642 0.00000 0.00000 -0.00001 -0.00001 2.05641 r34 2.05641 0.00001 0.00001 0.00003 0.00004 2.05645 r35 2.05404 -0.00003 0.00001 -0.00004 -0.00004 2.05400 r36 2.05565 0.00002 0.00001 -0.00005 -0.00003 2.05562 r37 2.05329 -0.00005 0.00000 0.00006 0.00006 2.05335 r38 2.05712 -0.00001 -0.00002 0.00002 0.00000 2.05712 r39 2.03703 0.00002 0.00020 0.00001 0.00021 2.03724 r40 2.04035 -0.00003 0.00002 0.00000 0.00002 2.04037 r41 2.03855 0.00001 -0.00023 -0.00001 -0.00024 2.03830 a1 2.12108 0.00026 -0.00001 0.00001 -0.00001 2.12108 a2 2.08653 0.00029 -0.00001 0.00000 -0.00001 2.08651 a3 2.11931 0.00008 0.00002 0.00001 0.00003 2.11934 a4 2.10388 0.00021 0.00007 0.00002 0.00009 2.10398 a5 2.13383 -0.00013 -0.00003 -0.00007 -0.00010 2.13373 a6 1.93493 -0.00071 -0.00236 -0.00009 -0.00245 1.93248 a7 1.85953 -0.00048 -0.00085 -0.00049 -0.00133 1.85820 a8 1.91072 0.00006 -0.00020 0.00034 0.00014 1.91086 a9 1.95041 0.00028 0.00060 0.00022 0.00082 1.95123 a10 1.97750 0.00030 0.00192 -0.00002 0.00190 1.97940 a11 1.87221 0.00001 -0.00016 0.00093 0.00076 1.87297 a12 1.88706 0.00036 0.00003 -0.00058 -0.00056 1.88650 a13 1.96377 0.00001 0.00000 0.00054 0.00054 1.96431 a14 2.08971 0.00015 0.00247 0.00012 0.00260 2.09230 a15 2.07587 0.00003 -0.00006 -0.00003 -0.00009 2.07578 a16 2.12771 0.00000 -0.00039 -0.00001 -0.00041 2.12730 a17 2.03804 -0.00002 -0.00038 -0.00001 -0.00039 2.03765 a18 2.07692 0.00000 0.00019 -0.00006 0.00013 2.07705 a19 1.87484 -0.00005 0.00015 -0.00020 -0.00005 1.87479 a20 1.92461 0.00003 0.00042 0.00006 0.00048 1.92509 a21 1.95964 -0.00011 -0.00056 0.00013 -0.00043 1.95921 a22 1.95199 -0.00001 0.00006 -0.00023 -0.00018 1.95181 a23 1.90519 0.00000 0.00012 -0.00014 -0.00003 1.90517 a24 1.95620 0.00000 0.00030 0.00037 0.00067 1.95687 a25 1.97415 -0.00001 -0.00049 -0.00039 -0.00087 1.97328 a26 1.89758 0.00000 -0.00004 -0.00021 -0.00025 1.89733 a27 1.97771 -0.00002 -0.00004 0.00038 0.00034 1.97804 a28 1.96170 -0.00001 0.00000 -0.00008 -0.00008 1.96162 a29 1.91355 -0.00002 0.00003 -0.00087 -0.00085 1.91270 a30 1.97682 -0.00001 -0.00003 -0.00059 -0.00062 1.97621 a31 1.94633 0.00003 0.00001 0.00146 0.00147 1.94780 a32 1.91505 0.00001 0.00007 0.00021 0.00028 1.91533 a33 1.94862 -0.00001 -0.00011 -0.00063 -0.00075 1.94787 a34 1.97087 0.00008 0.00010 0.00048 0.00059 1.97146 a35 1.97296 -0.00001 0.00047 -0.00030 0.00017 1.97313 a36 1.96730 0.00003 -0.00008 -0.00035 -0.00043 1.96688 a37 1.90490 0.00000 -0.00036 0.00050 0.00013 1.90503 a38 1.90001 -0.00002 0.00024 -0.00008 0.00016 1.90017 a39 1.90617 0.00000 0.00013 0.00006 0.00019 1.90636 a40 1.90215 0.00001 -0.00034 0.00000 -0.00033 1.90181 d1 0.00016 -0.00011 -0.00012 -0.00008 -0.00020 -0.00003 d2 0.00028 -0.00001 0.00018 0.00011 0.00029 0.00057 d3 -0.00058 -0.00034 -0.00010 0.00006 -0.00004 -0.00062 d4 3.14251 -0.00021 -0.00073 0.00003 -0.00070 3.14181 d6 5.19541 0.00024 0.00645 -0.00343 0.00302 5.19843 d7 3.12535 0.00007 0.00624 -0.00313 0.00310 3.12846 d8 0.98554 0.00010 0.00630 -0.00410 0.00219 0.98774 d10 2.59036 0.00001 0.00141 0.00744 0.00885 2.59921 d11 0.54208 0.00025 0.00143 0.00743 0.00885 0.55093 d12 4.71588 0.00040 0.00114 0.00729 0.00843 4.72431 d13 3.16749 -0.00026 0.00125 -0.00110 0.00015 3.16765 d14 3.14404 -0.00006 0.00023 -0.00050 -0.00028 3.14377 d15 3.13905 0.00000 -0.00024 -0.00001 -0.00025 3.13879 d16 3.14018 0.00006 0.00019 0.00020 0.00039 3.14056 d17 3.13909 0.00009 0.00017 0.00021 0.00038 3.13947 d18 9.30971 0.00041 0.00213 -0.00056 0.00157 9.31128 d19 3.17637 -0.00001 0.00009 -0.00854 -0.00845 3.16792 d20 1.09272 -0.00007 0.00001 -0.00872 -0.00871 1.08401 d21 5.25515 0.00004 0.00047 -0.00863 -0.00816 5.24699 d22 3.05769 -0.00008 -0.00428 -0.01362 -0.01790 3.03979 d23 0.98920 -0.00009 -0.00465 -0.01384 -0.01849 0.97071 d24 5.13743 -0.00010 -0.00455 -0.01395 -0.01851 5.11892 d25 3.09189 -0.00008 -0.00322 -0.00375 -0.00697 3.08492 d26 1.01903 -0.00005 -0.00313 -0.00376 -0.00689 1.01214 d27 5.15063 -0.00011 -0.00322 -0.00394 -0.00716 5.14346 d28 3.22279 -0.00003 -0.00294 0.02807 0.02513 3.24792 d29 1.13300 -0.00001 -0.00289 0.02916 0.02626 1.15926 d30 5.28944 0.00000 -0.00287 0.02820 0.02532 5.31477 d31 3.00653 0.00003 0.00134 0.00792 0.00926 3.01580 d32 0.93536 0.00007 0.00137 0.00820 0.00957 0.94493 d33 5.09158 -0.00003 0.00135 0.00845 0.00980 5.10139 d34 1.09004 -0.00001 -0.00235 0.00163 -0.00072 1.08932 d35 -1.04937 0.00003 -0.00246 0.00153 -0.00093 -1.05030 d36 3.16081 -0.00006 -0.00235 0.00167 -0.00068 3.16013 d37 -2.82716 -0.00013 0.06032 -0.00055 0.05977 -2.76739 d38 1.35897 -0.00003 0.05862 -0.00038 0.05824 1.41721 d39 -0.74852 0.00006 0.05999 -0.00036 0.05963 -0.68889 d5 11.25346 -0.00016 0.00030 -0.00087 -0.00058 11.25288 d9 7.33038 0.00011 0.00000 0.00000 0.00000 7.33038 Item Value Threshold Converged? Maximum Force 0.000709 0.002500 YES RMS Force 0.000135 0.001667 YES Maximum Displacement 0.059773 0.010000 NO RMS Displacement 0.010958 0.006667 NO Predicted change in Energy=-5.187069D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.360642( 1) 3 3 N 2 1.348079( 2) 1 121.529( 42) 4 4 C 3 1.345629( 3) 2 119.548( 43) 1 -0.002( 82) 0 5 5 C 4 1.362515( 4) 3 121.429( 44) 2 0.033( 83) 0 6 6 C 1 1.407160( 5) 2 120.549( 45) 3 -0.035( 84) 0 7 7 C 6 1.488023( 6) 1 122.254( 46) 2 180.012( 85) 0 8 8 Si 7 1.945139( 7) 6 110.723( 47) 1 644.742( 86) 0 9 9 C 8 1.883180( 8) 7 106.467( 48) 6 297.848( 87) 0 10 10 C 8 1.877949( 9) 7 109.484( 49) 6 179.248( 88) 0 11 11 C 8 1.882376( 10) 7 111.797( 50) 6 56.593( 89) 0 12 12 Si 7 1.942599( 11) 6 113.411( 51) 1 420.000( 90) 0 13 13 C 12 1.878842( 12) 7 107.313( 52) 6 148.924( 91) 0 14 14 C 12 1.885088( 13) 7 108.089( 53) 6 31.566( 92) 0 15 15 C 12 1.883074( 14) 7 112.546( 54) 6 270.683( 93) 0 16 16 C 3 1.494419( 15) 2 119.880( 55) 1 181.493( 94) 0 17 17 H 1 1.067760( 16) 2 118.933( 56) 3 180.125( 95) 0 18 18 H 2 1.069309( 17) 1 121.885( 57) 6 179.840( 96) 0 19 19 H 4 1.068952( 18) 3 116.749( 58) 2 179.941( 97) 0 20 20 H 5 1.068908( 19) 4 119.006( 59) 3 179.878( 98) 0 21 21 H 7 1.092801( 20) 6 107.418( 60) 1 533.497( 99) 0 22 22 H 9 1.088193( 21) 8 110.300( 61) 7 181.508(100) 0 23 23 H 9 1.087881( 22) 8 112.254( 62) 7 62.109(101) 0 24 24 H 9 1.088138( 23) 8 111.831( 63) 7 300.631(102) 0 25 25 H 10 1.088487( 24) 8 109.158( 64) 7 174.167(103) 0 26 26 H 10 1.087288( 25) 8 112.120( 65) 7 55.618(104) 0 27 27 H 10 1.086210( 26) 8 113.061( 66) 7 293.292(105) 0 28 28 H 11 1.088849( 27) 8 108.709( 67) 7 176.753(106) 0 29 29 H 11 1.086190( 28) 8 113.333( 68) 7 57.991(107) 0 30 30 H 11 1.087000( 29) 8 112.393( 69) 7 294.699(108) 0 31 31 H 13 1.088497( 30) 12 109.590( 70) 7 186.092(109) 0 32 32 H 13 1.085193( 31) 12 113.228( 71) 7 66.421(110) 0 33 33 H 13 1.088175( 32) 12 111.601( 72) 7 304.514(111) 0 34 34 H 14 1.088207( 33) 12 109.740( 73) 7 172.792(112) 0 35 35 H 14 1.088227( 34) 12 111.605( 74) 7 54.140(113) 0 36 36 H 14 1.086929( 35) 12 112.956( 75) 7 292.288(114) 0 37 37 H 15 1.087785( 36) 12 113.052( 76) 7 62.413(115) 0 38 38 H 15 1.086588( 37) 12 112.694( 77) 7 -60.178(116) 0 39 39 H 15 1.088583( 38) 12 109.150( 78) 7 181.062(117) 0 40 40 H 16 1.078063( 39) 3 108.872( 79) 2 -158.560(118) 0 41 41 H 16 1.079716( 40) 3 109.226( 80) 2 81.200(119) 0 42 42 H 16 1.078624( 41) 3 108.966( 81) 2 -39.471(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.360642 3 7 0 1.149071 0.000000 2.065592 4 6 0 2.326864 -0.000039 1.414807 5 6 0 2.386456 0.000583 0.053596 6 6 0 1.211840 0.000747 -0.715223 7 6 0 1.256114 0.001047 -2.202587 8 14 0 0.814726 -1.758445 -2.904678 9 6 0 2.138081 -2.935761 -2.265127 10 6 0 0.858402 -1.712932 -4.781568 11 6 0 -0.867667 -2.349650 -2.301876 12 14 0 0.387354 1.544601 -3.000328 13 6 0 1.285832 1.924028 -4.606198 14 6 0 0.592228 3.004018 -1.824876 15 6 0 -1.445168 1.255173 -3.322915 16 6 0 1.106300 -0.033755 3.559017 17 1 0 -0.934483 0.002033 -0.516575 18 1 0 -0.907954 0.001982 1.925476 19 1 0 3.209624 0.000945 2.017628 20 1 0 3.343062 0.002510 -0.423337 21 1 0 2.301313 0.119721 -2.498709 22 1 0 1.964968 -3.940649 -2.645122 23 1 0 2.142420 -2.999968 -1.179151 24 1 0 3.134057 -2.638352 -2.587032 25 1 0 0.713256 -2.720571 -5.166794 26 1 0 1.814397 -1.359732 -5.160407 27 1 0 0.077868 -1.091038 -5.210364 28 1 0 -1.088788 -3.308253 -2.768544 29 1 0 -1.679040 -1.676129 -2.562362 30 1 0 -0.888896 -2.512039 -1.227285 31 1 0 0.898652 2.848189 -5.031455 32 1 0 1.166053 1.149629 -5.356932 33 1 0 2.352027 2.069168 -4.444063 34 1 0 0.227992 3.912680 -2.300123 35 1 0 1.637314 3.170726 -1.571420 36 1 0 0.037934 2.882728 -0.897804 37 1 0 -2.013869 1.071622 -2.413979 38 1 0 -1.625520 0.425834 -4.001403 39 1 0 -1.871039 2.143797 -3.785510 40 1 0 2.040283 0.343444 3.943226 41 1 0 0.953960 -1.050964 3.887447 42 1 0 0.300387 0.596326 3.900969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360642 0.000000 3 N 2.363690 1.348079 0.000000 4 C 2.723229 2.327494 1.345629 0.000000 5 C 2.387057 2.720945 2.362043 1.362515 0.000000 6 C 1.407160 2.403699 2.781523 2.404227 1.403854 7 C 2.535589 3.778151 4.269521 3.772539 2.523497 8 Si 3.491857 4.684962 5.282755 4.902704 3.783636 9 C 4.280290 5.131888 5.324655 4.711265 3.749704 10 C 5.151153 6.434107 7.064150 6.594349 5.352559 11 C 3.401814 4.437088 5.353771 5.435020 4.654155 12 Si 3.396734 4.642617 5.350658 5.063697 3.963187 13 C 5.154833 6.399877 6.945024 6.406113 5.159913 14 C 3.564412 4.418414 4.946710 4.746459 3.970962 15 C 3.834806 5.059612 6.110772 6.184642 5.258913 16 C 3.727149 2.461279 1.494419 2.467498 3.732017 17 H 1.067760 2.096952 3.317949 3.790333 3.369530 18 H 2.128812 1.069309 2.061793 3.274879 3.789072 19 H 3.791109 3.276175 2.061112 1.068952 2.129560 20 H 3.369760 3.789281 3.317886 2.100343 1.068908 21 H 3.399106 4.494994 4.709017 3.915432 2.556503 22 H 5.136777 5.952811 6.195581 5.669427 4.795210 23 H 3.870423 4.476642 4.529338 3.970165 3.253079 24 H 4.845198 5.689230 5.705083 4.860758 3.807335 25 H 5.882687 7.107578 7.739434 7.302226 6.120192 26 H 5.636551 6.903983 7.382857 6.733857 5.418813 27 H 5.323939 6.661423 7.434875 7.081042 5.850683 28 H 4.449139 5.401868 6.270679 6.333355 5.566883 29 H 3.492031 4.584599 5.676757 5.888499 5.116919 30 H 2.933718 3.714545 4.615916 4.861266 4.322251 31 H 5.851094 7.055400 7.651337 7.190723 6.014995 32 H 5.601611 6.914270 7.511045 6.966037 5.664231 33 H 5.437203 6.596066 6.935716 6.213583 4.950673 34 H 4.544405 5.363045 5.934384 5.789244 5.050096 35 H 3.899188 4.618581 4.849715 4.409851 3.640289 36 H 3.019538 3.662259 4.280941 4.347150 3.837639 37 H 3.321345 4.410420 5.587407 5.886427 5.157413 38 H 4.339916 5.619179 6.684916 6.718485 5.720123 39 H 4.735688 5.880437 6.924761 7.018670 6.120324 40 H 4.453059 3.309146 2.106590 2.567685 3.920026 41 H 4.138455 2.898156 2.112285 3.017160 4.225660 42 H 3.957701 2.626613 2.108194 3.262401 4.416885 6 7 8 9 10 6 C 0.000000 7 C 1.488023 0.000000 8 Si 2.836577 1.945139 0.000000 9 C 3.447202 3.067021 1.883180 0.000000 10 C 4.426824 3.122025 1.877949 3.076583 0.000000 11 C 3.516559 3.169556 1.882376 3.062580 3.087652 12 Si 2.878362 1.942599 3.331952 4.866128 3.742488 13 C 4.340988 3.078325 4.083836 5.461180 3.666187 14 C 3.261118 3.098587 4.888408 6.153410 5.573373 15 C 3.928528 3.181963 3.789978 5.614491 4.030353 16 C 4.275682 5.763657 6.696188 6.588388 8.511547 17 H 2.155496 2.764299 3.444132 4.596597 4.934136 18 H 3.386269 4.660911 5.421911 5.955653 7.144605 19 H 3.385205 4.650421 5.749790 5.302304 7.395585 20 H 2.151118 2.742459 3.956071 3.671185 5.301928 21 H 2.093306 1.092801 2.429456 3.068742 3.263748 22 H 4.452675 4.029302 2.480411 1.088193 3.278965 23 H 3.175768 3.292272 2.506312 1.087881 4.035167 24 H 3.763433 3.262039 2.500886 1.088138 3.294085 25 H 5.241245 4.060594 2.460315 3.239769 1.088487 26 H 4.687605 3.303346 2.499325 3.312293 1.087288 27 H 4.762792 3.409932 2.510892 4.040037 1.086210 28 H 4.523107 4.095161 2.458415 3.287075 3.223176 29 H 3.818511 3.399630 2.518497 4.030562 3.371178 30 H 3.315025 3.444980 2.506767 3.227885 4.040365 31 H 5.180336 4.029453 5.074573 6.530148 4.568138 32 H 4.781997 3.358161 3.820193 5.214836 2.935975 33 H 4.413914 3.240735 4.402683 5.462861 4.080331 34 H 4.333946 4.045667 5.733359 7.109909 6.180817 35 H 3.311023 3.254313 5.172133 6.166132 5.895920 36 H 3.117243 3.389764 5.115802 6.335219 6.072633 37 H 3.799703 3.447260 4.031254 5.772344 4.648565 38 H 4.362372 3.423448 3.453792 5.336634 3.369399 39 H 4.850100 4.108054 4.818370 6.647294 4.828700 40 H 4.743933 6.205092 7.267305 7.021851 9.041435 41 H 4.728336 6.187611 6.830291 6.542840 8.694777 42 H 4.742856 6.206542 7.219856 7.339856 9.001694 11 12 13 14 15 11 C 0.000000 12 Si 4.150675 0.000000 13 C 5.311477 1.878842 0.000000 14 C 5.569613 1.885088 3.063203 0.000000 15 C 3.790881 1.883074 3.090719 3.074665 0.000000 16 C 6.603786 6.784769 8.398564 6.203116 7.452001 17 H 2.953333 3.208706 5.034767 3.613089 3.115558 18 H 4.837593 5.321751 7.153301 5.032684 5.422610 19 H 6.388092 5.960533 7.160607 5.534804 7.194552 20 H 5.176080 4.213684 5.041899 4.305862 5.736188 21 H 4.022309 2.438266 2.954358 3.419677 4.000585 22 H 3.266942 5.718653 6.221051 7.126403 6.251799 23 H 3.277812 5.200966 6.060045 6.234413 5.964289 24 H 4.022245 5.021183 5.320553 6.235232 6.055605 25 H 3.293122 4.794943 4.713218 6.629780 4.885204 26 H 4.042846 3.890699 3.371885 5.626880 4.564961 27 H 3.307180 3.453496 3.303759 5.338125 3.374435 28 H 1.088849 5.077688 6.032625 6.600083 4.610769 29 H 1.086190 3.851610 5.092040 5.254172 3.037379 30 H 1.087000 4.607474 5.985415 5.742624 4.346606 31 H 6.130907 2.467032 1.088497 3.224954 3.309124 32 H 5.070931 2.513157 1.085193 4.030317 3.311622 33 H 5.872082 2.493889 1.088175 3.291044 4.042060 34 H 6.357457 2.474567 3.223623 1.088207 3.302713 35 H 6.105985 2.499692 3.299647 1.088227 4.029737 36 H 5.492660 2.516601 4.028466 1.086929 3.275620 37 H 3.609910 2.516622 4.052215 3.297414 1.087785 38 H 3.341563 2.511066 3.329615 4.037661 1.086588 39 H 4.837251 2.464932 3.269199 3.263702 1.088583 40 H 7.396636 7.237947 8.726974 6.515099 8.110266 41 H 6.581233 7.382373 9.005704 7.014582 7.941247 42 H 6.965516 6.966684 8.666360 6.218317 7.460935 16 17 18 19 20 16 C 0.000000 17 H 4.558128 0.000000 18 H 2.593637 2.442195 0.000000 19 H 2.607884 4.857552 4.118610 0.000000 20 H 4.567665 4.278561 4.856754 2.444610 0.000000 21 H 6.176379 3.796456 5.466870 4.608301 2.325113 22 H 7.381901 5.336878 6.684937 6.231096 4.731170 23 H 5.685261 4.349523 5.287267 4.512626 3.320793 24 H 6.976362 5.273655 6.608475 5.307964 3.420440 25 H 9.138558 5.634905 7.767941 8.078021 6.068891 26 H 8.848049 5.565601 7.712016 7.437895 5.160653 27 H 8.892557 4.924562 7.286066 7.952622 5.896861 28 H 7.455118 4.006640 5.746667 7.234264 6.008531 29 H 6.922918 2.748788 4.852970 6.905644 5.710934 30 H 5.747294 2.612995 4.032439 5.800208 4.987861 31 H 9.063384 5.643149 7.730693 7.945877 5.942035 32 H 8.994338 5.399841 7.658464 7.738203 5.513221 33 H 8.367999 5.522622 7.447936 6.838601 4.628116 34 H 7.118659 4.452589 5.868528 6.544829 5.339983 35 H 6.072237 4.215146 5.361680 5.039934 3.776938 36 H 5.432360 3.064202 4.142983 5.183053 4.409608 37 H 6.828909 2.430892 4.604133 6.933280 5.813980 38 H 8.051957 3.577871 5.985185 7.732262 6.137472 39 H 8.218781 4.018734 6.174971 8.005084 6.563243 40 H 1.078063 5.371742 3.588873 2.278726 4.569501 41 H 1.079716 4.906162 2.902542 3.112998 5.039888 42 H 1.078624 4.625234 2.390796 3.516407 5.320725 21 22 23 24 25 21 H 0.000000 22 H 4.076907 0.000000 23 H 3.391009 1.750840 0.000000 24 H 2.882400 1.751034 1.759613 0.000000 25 H 4.208071 3.068257 4.245218 3.538674 0.000000 26 H 3.083910 3.607001 4.318376 3.162061 1.750553 27 H 3.709814 4.273393 4.914984 4.314666 1.749569 28 H 4.828727 3.120991 3.614128 4.279502 3.056851 29 H 4.367189 4.291118 4.274270 4.908399 3.687412 30 H 4.326675 3.492238 3.070712 4.248414 4.257947 31 H 3.978290 7.274609 7.112535 6.408929 5.573489 32 H 3.243295 5.822638 5.968778 5.088633 3.901235 33 H 2.754508 6.285213 6.033219 5.120633 5.113660 34 H 4.327197 8.050521 7.259912 7.172416 7.242466 35 H 3.257206 7.199434 6.203747 6.084168 6.963332 36 H 3.914075 7.302400 6.254129 6.551472 7.076531 37 H 4.419739 6.403704 5.947889 6.347834 5.421801 38 H 4.215662 5.813542 5.822251 5.834660 4.089973 39 H 4.812615 7.282576 7.025617 7.025403 5.678786 40 H 6.451102 7.859100 6.117808 7.261660 9.702662 41 H 6.630901 7.214352 5.557109 7.013665 9.210038 42 H 6.722109 8.136724 6.491073 7.783764 9.664192 26 27 28 29 30 26 H 0.000000 27 H 1.757904 0.000000 28 H 4.236299 3.498516 0.000000 29 H 4.365094 3.231250 1.747781 0.000000 30 H 4.909690 4.338064 1.746251 1.762244 0.000000 31 H 4.308343 4.027804 6.853646 5.762844 6.811687 32 H 2.599205 2.495240 5.626436 4.887647 5.889365 33 H 3.543946 3.968113 6.600245 5.815286 6.468284 34 H 6.204534 5.790444 7.354944 5.911035 6.608739 35 H 5.782494 5.816909 7.130352 5.955853 6.228482 36 H 6.270890 5.864349 6.564862 5.148002 5.483710 37 H 5.301884 4.107582 4.490523 2.772050 3.939090 38 H 4.045314 2.581477 3.968807 2.547931 4.107243 39 H 5.267590 4.036411 5.600981 4.015569 5.402400 40 H 9.264338 9.470851 8.256745 7.761102 6.593031 41 H 9.093918 9.139984 7.319180 6.994537 5.629506 42 H 9.392919 9.268932 7.852258 7.131397 6.113535 31 32 33 34 35 31 H 0.000000 32 H 1.750012 0.000000 33 H 1.750486 1.756535 0.000000 34 H 3.007175 4.225931 3.536459 0.000000 35 H 3.552675 4.317062 3.158531 1.751484 0.000000 36 H 4.222451 4.915293 4.311943 1.750263 1.759181 37 H 4.300018 4.333470 4.917051 3.620845 4.295030 38 H 3.646952 3.186569 4.326358 4.299762 4.907681 39 H 3.117649 3.561133 4.274757 3.121098 4.273795 40 H 9.387330 9.375881 8.568658 7.416417 6.210251 41 H 9.734128 9.505058 9.005768 7.965602 6.934613 42 H 9.231306 9.314734 8.718833 7.032567 6.193703 36 37 38 39 40 36 H 0.000000 37 H 3.128704 0.000000 38 H 4.293685 1.757205 0.000000 39 H 3.539639 1.746728 1.748796 0.000000 40 H 5.821764 7.574988 8.749972 8.847207 0.000000 41 H 6.261921 7.281576 8.430219 8.778461 1.768497 42 H 5.322099 6.742422 8.135457 8.135829 1.758685 41 42 41 H 0.000000 42 H 1.772259 0.000000 Interatomic angles: C1-C2-N3=121.5289 C2-N3-C4=119.5484 N3-C4-C5=121.4294 C2-C1-C6=120.5489 C1-C6-C7=122.2539 C6-C7-Si8=110.7231 C7-Si8-C9=106.4671 C7-Si8-C10=109.484 C9-Si8-C10=109.769 C7-Si8-C11=111.7971 C9-Si8-C11=108.842 C10-Si8-C11=110.3927 C6-C7-Si12=113.4113 Si8-C7-Si12=117.9719 C7-Si12-C13=107.3132 C7-Si12-C14=108.0886 C13-Si12-C14=108.9438 C7-Si12-C15=112.5464 C13-Si12-C15=110.4867 C14-Si12-C15=109.3645 C2-N3-C16=119.88 C4-N3-C16=120.5544 C2-C1-H17=118.9335 C6-C1-H17=120.5174 C1-C2-H18=121.8855 N3-C2-H18=116.5855 N3-C4-H19=116.7489 C5-C4-H19=121.8217 C4-C5-H20=119.0061 C6-C7-H21=107.4177 Si8-C7-H21=102.5598 Si12-C7-H21=103.307 Si8-C9-H22=110.2998 Si8-C9-H23=112.2544 H22-C9-H23=107.1407 Si8-C9-H24=111.8307 H22-C9-H24=107.1396 H23-C9-H24=107.9263 Si8-C10-H25=109.158 Si8-C10-H26=112.1202 H25-C10-H26=107.1366 Si8-C10-H27=113.0606 H25-C10-H27=107.1262 H26-C10-H27=107.9558 Si8-C11-H28=108.7089 Si8-C11-H29=113.3335 H28-C11-H29=106.9433 Si8-C11-H30=112.3928 H28-C11-H30=106.7507 H29-C11-H30=108.3683 Si12-C13-H31=109.5896 Si12-C13-H32=113.2283 H31-C13-H32=107.2375 Si12-C13-H33=111.6006 H31-C13-H33=107.0667 H32-C13-H33=107.8426 Si12-C14-H34=109.7403 Si12-C14-H35=111.6049 H34-C14-H35=107.1721 Si12-C14-H36=112.9563 H34-C14-H36=107.1565 H35-C14-H36=107.9501 Si12-C15-H37=113.0518 Si12-C15-H38=112.6937 H37-C15-H38=107.8298 Si12-C15-H39=109.1501 H37-C15-H39=106.7559 H38-C15-H39=107.0238 N3-C16-H40=108.8718 N3-C16-H41=109.2261 H40-C16-H41=110.0878 N3-C16-H42=108.9659 H40-C16-H42=109.2651 H41-C16-H42=110.3944 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.389888 -0.214243 0.929881 2 6 0 -2.740027 -0.236444 1.097147 3 7 0 -3.582009 -0.077918 0.056352 4 6 0 -3.082283 0.107019 -1.179281 5 6 0 -1.738970 0.137433 -1.405180 6 6 0 -0.830444 -0.023993 -0.347197 7 6 0 0.639949 0.006530 -0.573526 8 14 0 1.395185 1.692560 0.035153 9 6 0 0.599053 3.042140 -1.009440 10 6 0 3.252071 1.684642 -0.245205 11 6 0 1.006926 2.018396 1.848003 12 14 0 1.535884 -1.635358 -0.048938 13 6 0 3.017129 -1.851406 -1.184405 14 6 0 0.340922 -3.067378 -0.322695 15 6 0 2.083828 -1.615052 1.752537 16 6 0 -5.058530 -0.075235 0.286932 17 1 0 -0.761437 -0.346100 1.782979 18 1 0 -3.187928 -0.381971 2.057162 19 1 0 -3.789907 0.226833 -1.971476 20 1 0 -1.384332 0.284860 -2.402708 21 1 0 0.803932 0.048670 -1.653131 22 1 0 0.999770 4.016415 -0.736718 23 1 0 -0.478939 3.088554 -0.870640 24 1 0 0.794333 2.900673 -2.070523 25 1 0 3.654518 2.665862 -0.000156 26 1 0 3.508682 1.483019 -1.282362 27 1 0 3.772981 0.961179 0.375363 28 1 0 1.499498 2.941212 2.150287 29 1 0 1.364534 1.236571 2.511836 30 1 0 -0.056385 2.158300 2.025106 31 1 0 3.485095 -2.815621 -0.994349 32 1 0 3.778608 -1.091110 -1.043898 33 1 0 2.723731 -1.839808 -2.232216 34 1 0 0.855681 -4.012057 -0.158990 35 1 0 -0.040522 -3.081722 -1.341779 36 1 0 -0.510002 -3.044585 0.353192 37 1 0 1.252822 -1.532529 2.449599 38 1 0 2.781248 -0.810571 1.969538 39 1 0 2.593719 -2.549243 1.981256 40 1 0 -5.556400 -0.316299 -0.638397 41 1 0 -5.363318 0.902737 0.628194 42 1 0 -5.299291 -0.823127 1.025933 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5596788 0.3059866 0.2454914 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1428.1971574599 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.68115850 A.U. after 11 cycles Convg = 0.3026D-08 -V/T = 2.0050 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008935 -0.000161924 -0.000009458 2 6 0.000001827 -0.000038284 0.000001390 3 7 0.000026512 0.000039210 0.000005604 4 6 -0.000005093 -0.000007793 -0.000007912 5 6 0.000016047 -0.000019309 -0.000003661 6 6 -0.000078989 0.000084264 -0.000002466 7 6 0.000095030 0.000242139 -0.000133465 8 14 -0.000061509 -0.000008977 0.000191955 9 6 0.000005441 0.000005609 0.000000888 10 6 0.000011735 -0.000030206 0.000001899 11 6 0.000003218 -0.000028271 -0.000061552 12 14 0.000027649 0.000009946 -0.000091715 13 6 -0.000001878 0.000001840 0.000001271 14 6 0.000038819 0.000018719 0.000005206 15 6 0.000000471 -0.000020785 0.000039042 16 6 -0.000011212 -0.000000787 0.000000932 17 1 0.000010496 -0.000014780 0.000009839 18 1 -0.000001267 -0.000000102 0.000003669 19 1 -0.000002141 -0.000005547 -0.000004858 20 1 -0.000008298 -0.000009829 0.000002170 21 1 0.000007801 -0.000143644 0.000005596 22 1 0.000009326 0.000000308 0.000005906 23 1 -0.000010966 0.000006796 0.000011851 24 1 0.000008211 0.000016514 0.000017361 25 1 0.000013920 -0.000000518 -0.000003959 26 1 -0.000007984 0.000019756 -0.000000568 27 1 -0.000020276 -0.000001836 0.000001072 28 1 -0.000015673 0.000016660 -0.000023868 29 1 -0.000020288 0.000039707 0.000003529 30 1 0.000020269 -0.000025066 -0.000013914 31 1 -0.000031690 -0.000016132 -0.000020840 32 1 0.000030378 -0.000002315 0.000021526 33 1 -0.000002508 0.000014443 -0.000005518 34 1 -0.000004982 -0.000005813 0.000001291 35 1 0.000003892 0.000019726 -0.000004702 36 1 -0.000013451 0.000015828 -0.000008948 37 1 -0.000025628 -0.000023261 0.000002238 38 1 -0.000012254 0.000005877 0.000039712 39 1 0.000022380 0.000007632 0.000023060 40 1 0.000003045 -0.000018539 0.000001001 41 1 -0.000013658 0.000005907 -0.000008559 42 1 0.000002213 0.000012841 0.000007952 ------------------------------------------------------------------- Cartesian Forces: Max 0.000242139 RMS 0.000042404 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000002( 1) 3 N 2 0.000002( 2) 1 0.000006( 42) 4 C 3 0.000007( 3) 2 -0.000021( 43) 1 -0.000176( 82) 0 5 C 4 0.000002( 4) 3 0.000016( 44) 2 -0.000063( 83) 0 6 C 1 -0.000009( 5) 2 -0.000027( 45) 3 -0.000193( 84) 0 7 C 6 -0.000002( 6) 1 0.000035( 46) 2 -0.000098( 85) 0 8 Si 7 -0.000042( 7) 6 -0.000272( 47) 1 0.000064( 86) 0 9 C 8 0.000002( 8) 7 -0.000209( 48) 6 0.000103( 87) 0 10 C 8 0.000001( 9) 7 0.000028( 49) 6 -0.000049( 88) 0 11 C 8 -0.000020( 10) 7 0.000146( 50) 6 0.000211( 89) 0 12 Si 7 0.000006( 11) 6 0.000052( 51) 1 -0.000048( 90) 0 13 C 12 0.000000( 12) 7 0.000012( 52) 6 -0.000010( 91) 0 14 C 12 0.000036( 13) 7 0.000125( 53) 6 0.000114( 92) 0 15 C 12 0.000001( 14) 7 -0.000179( 54) 6 0.000283( 93) 0 16 C 3 0.000002( 15) 2 -0.000055( 55) 1 -0.000020( 94) 0 17 H 1 -0.000014( 16) 2 -0.000007( 56) 3 -0.000026( 95) 0 18 H 2 0.000003( 17) 1 0.000005( 57) 6 0.000000( 96) 0 19 H 4 -0.000005( 18) 3 0.000006( 58) 2 0.000010( 97) 0 20 H 5 -0.000008( 19) 4 0.000004( 59) 3 0.000017( 98) 0 21 H 7 -0.000010( 20) 6 -0.000005( 60) 1 0.000283( 99) 0 22 H 9 -0.000004( 21) 8 0.000021( 61) 7 0.000001( 100) 0 23 H 9 0.000011( 22) 8 -0.000027( 62) 7 0.000003( 101) 0 24 H 9 0.000007( 23) 8 -0.000003( 63) 7 0.000046( 102) 0 25 H 10 0.000000( 24) 8 0.000009( 64) 7 -0.000027( 103) 0 26 H 10 0.000000( 25) 8 0.000002( 65) 7 -0.000041( 104) 0 27 H 10 0.000013( 26) 8 -0.000015( 66) 7 -0.000026( 105) 0 28 H 11 -0.000001( 27) 8 0.000003( 67) 7 -0.000064( 106) 0 29 H 11 0.000039( 28) 8 -0.000019( 68) 7 -0.000038( 107) 0 30 H 11 -0.000010( 29) 8 -0.000024( 69) 7 -0.000060( 108) 0 31 H 13 0.000006( 30) 12 -0.000005( 70) 7 -0.000079( 109) 0 32 H 13 -0.000017( 31) 12 0.000005( 71) 7 -0.000063( 110) 0 33 H 13 -0.000001( 32) 12 0.000015( 72) 7 -0.000026( 111) 0 34 H 14 -0.000004( 33) 12 -0.000006( 73) 7 0.000012( 112) 0 35 H 14 0.000006( 34) 12 0.000024( 74) 7 0.000031( 113) 0 36 H 14 -0.000003( 35) 12 0.000014( 75) 7 -0.000041( 114) 0 37 H 15 0.000019( 36) 12 0.000046( 76) 7 -0.000034( 115) 0 38 H 15 -0.000027( 37) 12 0.000033( 77) 7 0.000052( 116) 0 39 H 15 -0.000012( 38) 12 -0.000050( 78) 7 -0.000037( 117) 0 40 H 16 -0.000003( 39) 3 0.000005( 79) 2 -0.000035( 118) 0 41 H 16 -0.000006( 40) 3 -0.000013( 80) 2 -0.000028( 119) 0 42 H 16 0.000008( 41) 3 0.000011( 81) 2 -0.000023( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.000283382 RMS 0.000068904 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 12 out of a maximum of 130 on scan point 24 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 4 6 5 8 7 9 11 10 12 Trust test= 7.92D-01 RLast= 9.62D-02 DXMaxT set to 1.20D-01 Eigenvalues --- 0.00019 0.00240 0.00420 0.00450 0.00718 Eigenvalues --- 0.00781 0.01587 0.02898 0.03637 0.04206 Eigenvalues --- 0.05407 0.07440 0.07911 0.07966 0.08149 Eigenvalues --- 0.08229 0.08301 0.08408 0.08888 0.09021 Eigenvalues --- 0.09156 0.09331 0.09515 0.09989 0.10203 Eigenvalues --- 0.10921 0.11727 0.13001 0.13553 0.16383 Eigenvalues --- 0.17401 0.17801 0.18328 0.18541 0.18754 Eigenvalues --- 0.18969 0.19571 0.19931 0.20059 0.20263 Eigenvalues --- 0.20688 0.21822 0.22069 0.22998 0.23268 Eigenvalues --- 0.24300 0.24576 0.26947 0.28415 0.29486 Eigenvalues --- 0.29969 0.30218 0.30402 0.30751 0.31244 Eigenvalues --- 0.31686 0.31772 0.32060 0.32504 0.32727 Eigenvalues --- 0.33190 0.33332 0.33433 0.33733 0.33937 Eigenvalues --- 0.34121 0.34215 0.34797 0.35120 0.35190 Eigenvalues --- 0.35678 0.36398 0.36574 0.37457 0.37618 Eigenvalues --- 0.38190 0.38396 0.38414 0.38428 0.38469 Eigenvalues --- 0.38502 0.38529 0.38568 0.38628 0.38641 Eigenvalues --- 0.38702 0.38876 0.39140 0.39290 0.39426 Eigenvalues --- 0.39579 0.39920 0.40222 0.40626 0.40821 Eigenvalues --- 0.41177 0.41257 0.41305 0.41329 0.41608 Eigenvalues --- 0.43441 0.44865 0.46995 0.47282 0.49141 Eigenvalues --- 0.51176 0.51789 0.54065 0.56287 0.58162 Eigenvalues --- 0.61627 0.68704 0.74243 0.78250 0.83955 Eigenvalues --- 1.15583 2.15743 3.50403 24.157761000.00000 RFO step: Lambda=-3.38361883D-06. Quartic linear search produced a step of -0.15705. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57124 0.00000 0.00004 -0.00028 -0.00023 2.57101 r2 2.54750 0.00000 -0.00006 0.00039 0.00033 2.54783 r3 2.54287 0.00001 0.00007 -0.00042 -0.00034 2.54252 r4 2.57478 0.00000 -0.00005 0.00030 0.00025 2.57503 r5 2.65915 -0.00001 -0.00006 0.00032 0.00026 2.65941 r6 2.81196 0.00000 -0.00003 0.00011 0.00008 2.81204 r7 3.67578 -0.00004 0.00001 -0.00004 -0.00003 3.67575 r8 3.55869 0.00000 0.00001 0.00012 0.00013 3.55883 r9 3.54881 0.00000 0.00001 0.00013 0.00014 3.54895 r10 3.55718 -0.00002 -0.00002 -0.00001 -0.00003 3.55715 r11 3.67098 0.00001 -0.00005 0.00008 0.00004 3.67102 r12 3.55050 0.00000 -0.00001 0.00003 0.00002 3.55052 r13 3.56230 0.00004 0.00000 0.00007 0.00007 3.56237 r14 3.55849 0.00000 0.00001 0.00015 0.00016 3.55866 r15 2.82404 0.00000 0.00000 -0.00002 -0.00002 2.82402 r16 2.01777 -0.00001 0.00001 -0.00007 -0.00006 2.01771 r17 2.02070 0.00000 -0.00002 0.00010 0.00008 2.02078 r18 2.02003 0.00000 0.00001 -0.00009 -0.00008 2.01995 r19 2.01994 -0.00001 0.00001 -0.00004 -0.00003 2.01991 r20 2.06509 -0.00001 -0.00002 -0.00016 -0.00018 2.06492 r21 2.05639 0.00000 -0.00001 0.00000 -0.00001 2.05638 r22 2.05580 0.00001 0.00001 -0.00001 0.00000 2.05580 r23 2.05628 0.00001 0.00000 0.00000 0.00000 2.05628 r24 2.05694 0.00000 0.00000 0.00000 0.00000 2.05694 r25 2.05468 0.00000 0.00001 -0.00002 -0.00002 2.05466 r26 2.05264 0.00001 0.00000 0.00002 0.00002 2.05266 r27 2.05763 0.00000 0.00000 -0.00003 -0.00003 2.05760 r28 2.05260 0.00004 0.00001 0.00009 0.00011 2.05271 r29 2.05413 -0.00001 0.00000 0.00003 0.00003 2.05416 r30 2.05696 0.00001 0.00000 0.00001 0.00001 2.05697 r31 2.05072 -0.00002 0.00000 -0.00008 -0.00009 2.05063 r32 2.05635 0.00000 0.00001 0.00001 0.00001 2.05636 r33 2.05641 0.00000 0.00000 0.00000 0.00000 2.05642 r34 2.05645 0.00001 0.00000 -0.00002 -0.00002 2.05643 r35 2.05400 0.00000 0.00001 0.00005 0.00006 2.05406 r36 2.05562 0.00002 0.00001 0.00002 0.00003 2.05565 r37 2.05335 -0.00003 -0.00001 -0.00008 -0.00008 2.05327 r38 2.05712 -0.00001 -0.00001 -0.00002 -0.00002 2.05710 r39 2.03724 0.00000 0.00002 -0.00013 -0.00011 2.03713 r40 2.04037 -0.00001 0.00000 -0.00004 -0.00004 2.04033 r41 2.03830 0.00001 -0.00002 0.00018 0.00015 2.03846 a1 2.12108 0.00001 0.00000 0.00004 0.00003 2.12111 a2 2.08651 -0.00002 0.00000 -0.00001 -0.00001 2.08650 a3 2.11934 0.00002 0.00000 -0.00001 -0.00001 2.11933 a4 2.10398 -0.00003 0.00000 -0.00007 -0.00006 2.10391 a5 2.13373 0.00004 0.00001 0.00018 0.00019 2.13392 a6 1.93248 -0.00027 -0.00025 0.00069 0.00044 1.93292 a7 1.85820 -0.00021 -0.00002 0.00062 0.00060 1.85880 a8 1.91086 0.00003 -0.00008 0.00003 -0.00005 1.91081 a9 1.95123 0.00015 0.00003 -0.00044 -0.00041 1.95082 a10 1.97940 0.00005 0.00021 -0.00083 -0.00062 1.97879 a11 1.87297 0.00001 -0.00016 0.00044 0.00028 1.87325 a12 1.88650 0.00012 0.00009 -0.00013 -0.00003 1.88647 a13 1.96431 -0.00018 -0.00008 -0.00073 -0.00082 1.96349 a14 2.09230 -0.00005 0.00025 -0.00162 -0.00136 2.09094 a15 2.07578 -0.00001 0.00000 -0.00004 -0.00004 2.07574 a16 2.12730 0.00000 -0.00004 0.00023 0.00019 2.12749 a17 2.03765 0.00001 -0.00004 0.00024 0.00020 2.03786 a18 2.07705 0.00000 0.00003 -0.00013 -0.00010 2.07695 a19 1.87479 -0.00001 0.00005 0.00038 0.00042 1.87522 a20 1.92509 0.00002 0.00004 -0.00022 -0.00018 1.92492 a21 1.95921 -0.00003 -0.00008 0.00032 0.00023 1.95944 a22 1.95181 0.00000 0.00004 -0.00001 0.00004 1.95185 a23 1.90517 0.00001 0.00004 -0.00005 -0.00002 1.90515 a24 1.95687 0.00000 -0.00003 -0.00001 -0.00004 1.95683 a25 1.97328 -0.00001 0.00001 0.00013 0.00014 1.97342 a26 1.89733 0.00000 0.00003 0.00024 0.00027 1.89760 a27 1.97804 -0.00002 -0.00006 -0.00011 -0.00018 1.97786 a28 1.96162 -0.00002 0.00001 -0.00020 -0.00019 1.96144 a29 1.91270 -0.00001 0.00014 -0.00001 0.00013 1.91283 a30 1.97621 0.00000 0.00009 0.00019 0.00028 1.97648 a31 1.94780 0.00002 -0.00023 -0.00013 -0.00035 1.94744 a32 1.91533 -0.00001 -0.00003 -0.00008 -0.00010 1.91523 a33 1.94787 0.00002 0.00009 0.00033 0.00042 1.94829 a34 1.97146 0.00001 -0.00006 -0.00034 -0.00040 1.97106 a35 1.97313 0.00005 0.00010 0.00031 0.00041 1.97353 a36 1.96688 0.00003 0.00005 0.00040 0.00044 1.96732 a37 1.90503 -0.00005 -0.00012 -0.00050 -0.00061 1.90442 a38 1.90017 0.00001 0.00004 -0.00011 -0.00007 1.90010 a39 1.90636 -0.00001 0.00001 -0.00019 -0.00018 1.90618 a40 1.90181 0.00001 -0.00004 0.00028 0.00025 1.90206 d1 -0.00003 -0.00018 0.00000 -0.00002 -0.00002 -0.00006 d2 0.00057 -0.00006 0.00000 0.00011 0.00011 0.00068 d3 -0.00062 -0.00019 -0.00002 -0.00031 -0.00033 -0.00095 d4 3.14181 -0.00010 -0.00008 0.00006 -0.00002 3.14179 d6 5.19843 0.00010 0.00125 -0.00339 -0.00214 5.19628 d7 3.12846 -0.00005 0.00118 -0.00335 -0.00217 3.12629 d8 0.98774 0.00021 0.00134 -0.00250 -0.00116 0.98657 d10 2.59921 -0.00001 -0.00101 0.00064 -0.00038 2.59883 d11 0.55093 0.00011 -0.00101 0.00048 -0.00053 0.55040 d12 4.72431 0.00028 -0.00102 0.00126 0.00024 4.72455 d13 3.16765 -0.00002 0.00031 -0.00139 -0.00108 3.16656 d14 3.14377 -0.00003 0.00010 -0.00027 -0.00017 3.14360 d15 3.13879 0.00000 -0.00002 -0.00004 -0.00006 3.13873 d16 3.14056 0.00001 -0.00001 0.00015 0.00014 3.14070 d17 3.13947 0.00002 -0.00002 0.00010 0.00009 3.13956 d18 9.31128 0.00028 0.00032 0.00096 0.00128 9.31256 d19 3.16792 0.00000 0.00135 0.00113 0.00248 3.17040 d20 1.08401 0.00000 0.00137 0.00113 0.00251 1.08651 d21 5.24699 0.00005 0.00141 0.00092 0.00233 5.24932 d22 3.03979 -0.00003 0.00167 -0.00050 0.00117 3.04096 d23 0.97071 -0.00004 0.00166 -0.00037 0.00129 0.97200 d24 5.11892 -0.00003 0.00169 -0.00041 0.00128 5.12020 d25 3.08492 -0.00006 0.00024 -0.00193 -0.00170 3.08322 d26 1.01214 -0.00004 0.00025 -0.00201 -0.00177 1.01037 d27 5.14346 -0.00006 0.00026 -0.00175 -0.00149 5.14198 d28 3.24792 -0.00008 -0.00473 0.00188 -0.00285 3.24507 d29 1.15926 -0.00006 -0.00490 0.00178 -0.00312 1.15614 d30 5.31477 -0.00003 -0.00474 0.00188 -0.00286 5.31190 d31 3.01580 0.00001 -0.00110 0.00155 0.00046 3.01625 d32 0.94493 0.00003 -0.00114 0.00132 0.00018 0.94511 d33 5.10139 -0.00004 -0.00118 0.00120 0.00002 5.10140 d34 1.08932 -0.00003 -0.00051 0.00259 0.00207 1.09139 d35 -1.05030 0.00005 -0.00051 0.00231 0.00180 -1.04850 d36 3.16013 -0.00004 -0.00052 0.00234 0.00182 3.16195 d37 -2.76739 -0.00004 0.00672 -0.04023 -0.03351 -2.80091 d38 1.41721 -0.00003 0.00651 -0.03904 -0.03253 1.38467 d39 -0.68889 -0.00002 0.00665 -0.03984 -0.03319 -0.72208 d5 11.25288 0.00006 0.00017 0.00202 0.00219 11.25507 d9 7.33038 -0.00005 0.00000 0.00000 0.00000 7.33038 Item Value Threshold Converged? Maximum Force 0.000283 0.002500 YES RMS Force 0.000069 0.001667 YES Maximum Displacement 0.033514 0.010000 NO RMS Displacement 0.005304 0.006667 YES Predicted change in Energy=-1.952425D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.360518( 1) 3 3 N 2 1.348256( 2) 1 121.531( 42) 4 4 C 3 1.345446( 3) 2 119.548( 43) 1 -0.003( 82) 0 5 5 C 4 1.362647( 4) 3 121.429( 44) 2 0.039( 83) 0 6 6 C 1 1.407297( 5) 2 120.545( 45) 3 -0.054( 84) 0 7 7 C 6 1.488066( 6) 1 122.265( 46) 2 180.011( 85) 0 8 8 Si 7 1.945123( 7) 6 110.748( 47) 1 644.868( 86) 0 9 9 C 8 1.883250( 8) 7 106.502( 48) 6 297.725( 87) 0 10 10 C 8 1.878025( 9) 7 109.481( 49) 6 179.123( 88) 0 11 11 C 8 1.882360( 10) 7 111.774( 50) 6 56.526( 89) 0 12 12 Si 7 1.942619( 11) 6 113.376( 51) 1 420.000( 90) 0 13 13 C 12 1.878852( 12) 7 107.329( 52) 6 148.902( 91) 0 14 14 C 12 1.885127( 13) 7 108.087( 53) 6 31.536( 92) 0 15 15 C 12 1.883160( 14) 7 112.500( 54) 6 270.697( 93) 0 16 16 C 3 1.494410( 15) 2 119.802( 55) 1 181.431( 94) 0 17 17 H 1 1.067728( 16) 2 118.931( 56) 3 180.115( 95) 0 18 18 H 2 1.069351( 17) 1 121.896( 57) 6 179.836( 96) 0 19 19 H 4 1.068910( 18) 3 116.761( 58) 2 179.949( 97) 0 20 20 H 5 1.068893( 19) 4 119.001( 59) 3 179.883( 98) 0 21 21 H 7 1.092708( 20) 6 107.442( 60) 1 533.570( 99) 0 22 22 H 9 1.088190( 21) 8 110.290( 61) 7 181.651(100) 0 23 23 H 9 1.087881( 22) 8 112.268( 62) 7 62.253(101) 0 24 24 H 9 1.088138( 23) 8 111.833( 63) 7 300.764(102) 0 25 25 H 10 1.088485( 24) 8 109.157( 64) 7 174.234(103) 0 26 26 H 10 1.087279( 25) 8 112.118( 65) 7 55.692(104) 0 27 27 H 10 1.086223( 26) 8 113.069( 66) 7 293.366(105) 0 28 28 H 11 1.088833( 27) 8 108.725( 67) 7 176.656(106) 0 29 29 H 11 1.086246( 28) 8 113.323( 68) 7 57.890(107) 0 30 30 H 11 1.087015( 29) 8 112.382( 69) 7 294.614(108) 0 31 31 H 13 1.088501( 30) 12 109.597( 70) 7 185.929(109) 0 32 32 H 13 1.085147( 31) 12 113.244( 71) 7 66.242(110) 0 33 33 H 13 1.088181( 32) 12 111.580( 72) 7 304.350(111) 0 34 34 H 14 1.088209( 33) 12 109.734( 73) 7 172.819(112) 0 35 35 H 14 1.088216( 34) 12 111.629( 74) 7 54.151(113) 0 36 36 H 14 1.086960( 35) 12 112.933( 75) 7 292.289(114) 0 37 37 H 15 1.087801( 36) 12 113.075( 76) 7 62.532(115) 0 38 38 H 15 1.086544( 37) 12 112.719( 77) 7 -60.074(116) 0 39 39 H 15 1.088572( 38) 12 109.115( 78) 7 181.166(117) 0 40 40 H 16 1.078003( 39) 3 108.868( 79) 2 -160.480(118) 0 41 41 H 16 1.079697( 40) 3 109.216( 80) 2 79.336(119) 0 42 42 H 16 1.078704( 41) 3 108.980( 81) 2 -41.372(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.360518 3 7 0 1.149199 0.000000 2.065598 4 6 0 2.326846 -0.000066 1.414928 5 6 0 2.386459 0.000656 0.053586 6 6 0 1.212003 0.001148 -0.715215 7 6 0 1.256657 0.001435 -2.202611 8 14 0 0.812304 -1.756898 -2.905688 9 6 0 2.134956 -2.937132 -2.269865 10 6 0 0.853052 -1.709525 -4.782673 11 6 0 -0.870580 -2.345517 -2.301776 12 14 0 0.387293 1.545102 -2.999521 13 6 0 1.285653 1.926491 -4.605004 14 6 0 0.590926 3.003751 -1.822839 15 6 0 -1.445192 1.253893 -3.321220 16 6 0 1.104324 -0.032376 3.558983 17 1 0 -0.934476 0.001873 -0.516521 18 1 0 -0.907883 0.001740 1.925547 19 1 0 3.209682 0.000788 2.017564 20 1 0 3.343103 0.002477 -0.423238 21 1 0 2.301828 0.119109 -2.498887 22 1 0 1.960926 -3.940672 -2.652983 23 1 0 2.139569 -3.004825 -1.184103 24 1 0 3.131101 -2.639569 -2.591108 25 1 0 0.705045 -2.716442 -5.168693 26 1 0 1.809265 -1.358167 -5.162648 27 1 0 0.073314 -1.085397 -5.209701 28 1 0 -1.094792 -3.302637 -2.769974 29 1 0 -1.680682 -1.669422 -2.559773 30 1 0 -0.890553 -2.509835 -1.227438 31 1 0 0.895991 2.849229 -5.031095 32 1 0 1.169152 1.151413 -5.355488 33 1 0 2.351242 2.074954 -4.441866 34 1 0 0.225895 3.912439 -2.297431 35 1 0 1.635712 3.171315 -1.568756 36 1 0 0.036218 2.881028 -0.896167 37 1 0 -2.013963 1.071554 -2.412065 38 1 0 -1.625602 0.423503 -3.998333 39 1 0 -1.871193 2.141797 -3.785050 40 1 0 2.050341 0.312740 3.943737 41 1 0 0.918171 -1.044037 3.887058 42 1 0 0.319910 0.624516 3.900728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360518 0.000000 3 N 2.363758 1.348256 0.000000 4 C 2.723276 2.327482 1.345446 0.000000 5 C 2.387061 2.720893 2.361992 1.362647 0.000000 6 C 1.407297 2.403668 2.781522 2.404243 1.403710 7 C 2.535879 3.778237 4.269561 3.772518 2.523267 8 Si 3.491354 4.684767 5.283358 4.903878 3.784741 9 C 4.282181 5.134634 5.328668 4.716024 3.753968 10 C 5.150159 6.433426 7.064630 6.595800 5.354013 11 C 3.399637 4.435286 5.353028 5.434940 4.654091 12 Si 3.396242 4.641904 5.350072 5.063277 3.962756 13 C 5.154642 6.399354 6.944560 6.405879 5.159755 14 C 3.562928 4.416501 4.945112 4.745469 3.970326 15 C 3.832927 5.057618 6.109085 6.183185 5.257515 16 C 3.726518 2.460452 1.494410 2.468314 3.732663 17 H 1.067728 2.096789 3.317987 3.790346 3.369515 18 H 2.128846 1.069351 2.061844 3.274784 3.789054 19 H 3.791124 3.276243 2.061043 1.068910 2.129532 20 H 3.369788 3.789212 3.317759 2.100390 1.068893 21 H 3.399564 4.495287 4.709274 3.915709 2.556621 22 H 5.139304 5.956703 6.201032 5.675400 4.800069 23 H 3.874123 4.481275 4.535456 3.977262 3.259716 24 H 4.846128 5.690911 5.707904 4.864373 3.810471 25 H 5.881457 7.106810 7.740239 7.304314 6.122252 26 H 5.636577 6.904329 7.384297 6.736234 5.421130 27 H 5.322071 6.659672 7.434082 7.081106 5.850840 28 H 4.447329 5.400643 6.271017 6.334665 5.568064 29 H 3.487706 4.580430 5.673556 5.886024 5.114727 30 H 2.932398 3.713472 4.615619 4.861347 4.322313 31 H 5.850882 7.055042 7.651487 7.191456 6.015798 32 H 5.601243 6.913567 7.509904 6.964531 5.662522 33 H 5.437274 6.595562 6.935231 6.213561 4.951064 34 H 4.542731 5.360859 5.932596 5.788204 5.049492 35 H 3.897921 4.616648 4.847934 4.408820 3.639875 36 H 3.017408 3.659817 4.279147 4.346130 3.836953 37 H 3.319990 4.408703 5.585990 5.885310 5.156546 38 H 4.336889 5.615980 6.682076 6.716000 5.717821 39 H 4.734476 5.879246 6.923882 7.017897 6.119412 40 H 4.455869 3.312812 2.106483 2.563041 3.917097 41 H 4.128228 2.883826 2.112133 3.030787 4.235890 42 H 3.963337 2.635342 2.108422 3.255319 4.411387 6 7 8 9 10 6 C 0.000000 7 C 1.488066 0.000000 8 Si 2.837016 1.945123 0.000000 9 C 3.449967 3.067753 1.883250 0.000000 10 C 4.427128 3.122019 1.878025 3.076443 0.000000 11 C 3.515845 3.169094 1.882360 3.063376 3.087109 12 Si 2.877846 1.942619 3.330562 4.865917 3.740209 13 C 4.340833 3.078664 4.084004 5.461595 3.665968 14 C 3.260091 3.098601 4.887265 6.154507 5.571741 15 C 3.926999 3.181183 3.786003 5.611372 4.024875 16 C 4.275685 5.763706 6.697105 6.593579 8.512296 17 H 2.155656 2.764772 3.442766 4.597106 4.931957 18 H 3.386375 4.661214 5.421501 5.957963 7.143496 19 H 3.385085 4.650181 5.751112 5.307396 7.397439 20 H 2.151008 2.742157 3.957638 3.675724 5.304336 21 H 2.093590 1.092708 2.429727 3.069350 3.264741 22 H 4.455758 4.029769 2.480335 1.088190 3.277344 23 H 3.180583 3.294616 2.506553 1.087881 4.035175 24 H 3.765010 3.261806 2.500977 1.088138 3.295064 25 H 5.241734 4.060638 2.460370 3.239838 1.088485 26 H 4.688723 3.303894 2.499357 3.311706 1.087279 27 H 4.762100 3.409413 2.511075 4.040040 1.086223 28 H 4.523089 4.094888 2.458605 3.288613 3.222275 29 H 3.815865 3.398130 2.518390 4.031157 3.370860 30 H 3.314837 3.444989 2.506622 3.228458 4.039845 31 H 5.180564 4.029929 5.073535 6.530037 4.565719 32 H 4.780908 3.357192 3.819311 5.212489 2.934792 33 H 4.414348 3.242200 4.405822 5.466752 4.084484 34 H 4.332900 4.045666 5.731949 7.110689 6.178692 35 H 3.310290 3.254780 5.172299 6.168787 5.896136 36 H 3.115915 3.389443 5.113790 6.335829 6.070035 37 H 3.798938 3.447605 4.028844 5.770902 4.644777 38 H 4.359961 3.422014 3.448393 5.331348 3.362845 39 H 4.848955 4.107153 4.813965 6.643834 4.821768 40 H 4.744021 6.205194 7.261595 7.012680 9.037328 41 H 4.728600 6.188024 6.830869 6.555309 8.695478 42 H 4.742504 6.206164 7.227786 7.352275 9.007411 11 12 13 14 15 11 C 0.000000 12 Si 4.148013 0.000000 13 C 5.310767 1.878852 0.000000 14 C 5.565973 1.885127 3.063263 0.000000 15 C 3.784864 1.883160 3.091602 3.074561 0.000000 16 C 6.602981 6.783549 8.397662 6.200456 7.449275 17 H 2.949824 3.208414 5.034762 3.611730 3.113635 18 H 4.835418 5.321253 7.152927 5.030795 5.420807 19 H 6.388301 5.960028 7.160212 5.533929 7.193103 20 H 5.176592 4.213519 5.042033 4.305928 5.735164 21 H 4.022115 2.439167 2.955498 3.421314 4.000516 22 H 3.268837 5.717528 6.220127 7.126784 6.247535 23 H 3.277938 5.202697 6.062146 6.237730 5.962756 24 H 4.022888 5.020633 5.320748 6.236168 6.052650 25 H 3.292323 4.792394 4.712927 6.627849 4.878549 26 H 4.042402 3.889743 3.372553 5.627167 4.561272 27 H 3.306791 3.450073 3.302558 5.334781 3.368159 28 H 1.088833 5.074430 6.031387 6.596153 4.603109 29 H 1.086246 3.847475 5.090452 5.248030 3.030021 30 H 1.087015 4.606048 5.985383 5.740114 4.342487 31 H 6.128241 2.467146 1.088501 3.226429 3.309064 32 H 5.070915 2.513339 1.085147 4.030522 3.314142 33 H 5.873729 2.493632 1.088181 3.289480 4.042635 34 H 6.353290 2.474523 3.223658 1.088209 3.302808 35 H 6.103627 2.500042 3.300142 1.088216 4.029839 36 H 5.487695 2.516356 4.028362 1.086960 3.274603 37 H 3.604977 2.517018 4.053068 3.296365 1.087801 38 H 3.334042 2.511445 3.332030 4.037753 1.086544 39 H 4.830871 2.464520 3.268693 3.264240 1.088572 40 H 7.389489 7.245225 8.733265 6.528770 8.116903 41 H 6.572301 7.376343 9.004121 7.006754 7.926237 42 H 6.979214 6.961714 8.658827 6.204308 7.461115 16 17 18 19 20 16 C 0.000000 17 H 4.557149 0.000000 18 H 2.591959 2.442212 0.000000 19 H 2.609522 4.857534 4.118593 0.000000 20 H 4.568526 4.278596 4.856714 2.444447 0.000000 21 H 6.176953 3.796997 5.467324 4.608311 2.325118 22 H 7.388982 5.337742 6.688468 6.237668 4.736095 23 H 5.692455 4.351511 5.291154 4.519903 3.327352 24 H 6.980609 5.273523 6.609847 5.312016 3.424180 25 H 9.139801 5.632049 7.766485 8.080769 6.072167 26 H 8.849944 5.564560 7.711987 7.440657 5.163915 27 H 8.891661 4.921761 7.283980 7.952984 5.897899 28 H 7.455629 4.002941 5.744715 7.236133 6.010479 29 H 6.919201 2.743160 4.848514 6.903424 5.709504 30 H 5.746926 2.610749 4.031082 5.800447 4.988214 31 H 9.062917 5.642643 7.730266 7.946721 5.943458 32 H 8.992961 5.400213 7.658282 7.736252 5.511189 33 H 8.367151 5.522857 7.447419 6.838371 4.629073 34 H 7.115532 4.450914 5.866223 6.543943 5.340168 35 H 6.069572 4.214075 5.359686 5.038980 3.777424 36 H 5.429285 3.062011 4.140495 5.182324 4.409672 37 H 6.826110 2.429526 4.602477 6.932144 5.813477 38 H 8.048189 3.574695 5.982087 7.729792 6.135682 39 H 8.216784 4.017461 6.174036 8.004345 6.562572 40 H 1.078003 5.375841 3.594566 2.269698 4.564862 41 H 1.079697 4.890576 2.876742 3.136509 5.055110 42 H 1.078704 4.633925 2.407627 3.505157 5.312562 21 22 23 24 25 21 H 0.000000 22 H 4.076982 0.000000 23 H 3.393222 1.750809 0.000000 24 H 2.882101 1.751001 1.759606 0.000000 25 H 4.209268 3.066721 4.244759 3.540565 0.000000 26 H 3.085545 3.604269 4.318496 3.162604 1.750499 27 H 3.710205 4.272293 4.915186 4.315384 1.749593 28 H 4.828961 3.123810 3.614522 4.281334 3.055633 29 H 4.366112 4.292851 4.274352 4.908709 3.687060 30 H 4.326572 3.494339 3.070591 4.248544 4.257007 31 H 3.980201 7.272706 7.114477 6.409068 5.570645 32 H 3.241724 5.818915 5.967954 5.085527 3.900076 33 H 2.757342 6.288101 6.038376 5.124472 5.118176 34 H 4.328907 8.050348 7.262933 7.173234 7.239876 35 H 3.259573 7.201505 6.208586 6.086688 6.963575 36 H 3.915341 7.302499 6.257017 6.551956 7.073435 37 H 4.420491 6.401577 5.947821 6.346351 5.416725 38 H 4.214938 5.806822 5.818062 5.830002 4.081779 39 H 4.812441 7.277578 7.024162 7.022101 5.670446 40 H 6.450437 7.849600 6.108104 7.251784 9.696502 41 H 6.636845 7.228413 5.572537 7.029183 9.211351 42 H 6.718520 8.153834 6.506826 7.791084 9.672887 26 27 28 29 30 26 H 0.000000 27 H 1.757880 0.000000 28 H 4.235493 3.497555 0.000000 29 H 4.364810 3.231053 1.747811 0.000000 30 H 4.909300 4.337796 1.746329 1.762303 0.000000 31 H 4.307384 4.023677 6.849915 5.758895 6.810220 32 H 2.597099 2.495081 5.625734 4.888219 5.889644 33 H 3.549590 3.970686 6.602186 5.815414 6.470090 34 H 6.204500 5.786446 7.350159 5.904323 6.605826 35 H 5.784669 5.815253 7.128158 5.950909 6.226875 36 H 6.270354 5.860075 6.559577 5.140226 5.479968 37 H 5.299653 4.103160 4.484029 2.765111 3.935954 38 H 4.040828 2.574977 3.959135 2.540241 4.101540 39 H 5.262442 4.028091 5.592409 4.007866 5.398214 40 H 9.261550 9.468307 8.248437 7.755329 6.584591 41 H 9.098896 9.136000 7.312274 6.979023 5.619440 42 H 9.396489 9.272784 7.869064 7.141610 6.130862 31 32 33 34 35 31 H 0.000000 32 H 1.749979 0.000000 33 H 1.750556 1.756409 0.000000 34 H 3.008714 4.226667 3.534410 0.000000 35 H 3.555097 4.317062 3.157333 1.751519 0.000000 36 H 4.223488 4.915348 4.310577 1.750237 1.759267 37 H 4.299683 4.336166 4.917511 3.619493 4.294216 38 H 3.648174 3.190982 4.328892 4.300440 4.908104 39 H 3.116151 3.562419 4.273738 3.121852 4.274371 40 H 9.397548 9.378457 8.574047 7.432269 6.223419 41 H 9.730953 9.503033 9.008483 7.955741 6.931808 42 H 9.222726 9.310015 8.707982 7.016870 6.175174 36 37 38 39 40 36 H 0.000000 37 H 3.126561 0.000000 38 H 4.292378 1.756997 0.000000 39 H 3.539820 1.746680 1.748810 0.000000 40 H 5.837591 7.582255 8.752217 8.857654 0.000000 41 H 6.250058 7.263063 8.414502 8.763066 1.768012 42 H 5.308722 6.745233 8.137604 8.134756 1.758820 41 42 41 H 0.000000 42 H 1.772618 0.000000 Interatomic angles: C1-C2-N3=121.5308 C2-N3-C4=119.5478 N3-C4-C5=121.4287 C2-C1-C6=120.5453 C1-C6-C7=122.2648 C6-C7-Si8=110.7483 C7-Si8-C9=106.5016 C7-Si8-C10=109.4812 C9-Si8-C10=109.7553 C7-Si8-C11=111.7739 C9-Si8-C11=108.8814 C10-Si8-C11=110.3611 C6-C7-Si12=113.3761 Si8-C7-Si12=117.8923 C7-Si12-C13=107.3292 C7-Si12-C14=108.0869 C13-Si12-C14=108.9448 C7-Si12-C15=112.4996 C13-Si12-C15=110.5297 C14-Si12-C15=109.3537 C2-N3-C16=119.8019 C4-N3-C16=120.6345 C2-C1-H17=118.9311 C6-C1-H17=120.5235 C1-C2-H18=121.8964 N3-C2-H18=116.5728 N3-C4-H19=116.7606 C5-C4-H19=121.8106 C4-C5-H20=119.0006 C6-C7-H21=107.442 Si8-C7-H21=102.5828 Si12-C7-H21=103.3707 Si8-C9-H22=110.2895 Si8-C9-H23=112.2678 H22-C9-H23=107.1381 Si8-C9-H24=111.8327 H22-C9-H24=107.1368 H23-C9-H24=107.9256 Si8-C10-H25=109.157 Si8-C10-H26=112.1179 H25-C10-H26=107.1326 Si8-C10-H27=113.0685 H25-C10-H27=107.1275 H26-C10-H27=107.9534 Si8-C11-H28=108.7245 Si8-C11-H29=113.3233 H28-C11-H29=106.9431 Si8-C11-H30=112.3821 H28-C11-H30=106.7576 H29-C11-H30=108.3684 Si12-C13-H31=109.5971 Si12-C13-H32=113.2441 H31-C13-H32=107.2375 Si12-C13-H33=111.5803 H31-C13-H33=107.0722 H32-C13-H33=107.8341 Si12-C14-H34=109.7344 Si12-C14-H35=111.629 H34-C14-H35=107.1758 Si12-C14-H36=112.9332 H34-C14-H36=107.1517 H35-C14-H36=107.9563 Si12-C15-H37=113.0752 Si12-C15-H38=112.719 H37-C15-H38=107.8133 Si12-C15-H39=109.115 H37-C15-H39=106.7514 H38-C15-H39=107.0291 N3-C16-H40=108.8676 N3-C16-H41=109.2158 H40-C16-H41=110.0489 N3-C16-H42=108.98 H40-C16-H42=109.276 H41-C16-H42=110.4231 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.390053 -0.212207 0.929166 2 6 0 -2.740052 -0.233832 1.096628 3 7 0 -3.582277 -0.075658 0.055747 4 6 0 -3.082764 0.108322 -1.179916 5 6 0 -1.739346 0.138032 -1.406083 6 6 0 -0.830760 -0.023338 -0.348334 7 6 0 0.639595 0.006601 -0.575273 8 14 0 1.396848 1.691188 0.034839 9 6 0 0.604826 3.043221 -1.009834 10 6 0 3.254145 1.680178 -0.243201 11 6 0 1.007922 2.015665 1.847773 12 14 0 1.534288 -1.635478 -0.049093 13 6 0 3.014917 -1.854726 -1.184767 14 6 0 0.337724 -3.066700 -0.320281 15 6 0 2.081622 -1.612463 1.752625 16 6 0 -5.058465 -0.073991 0.288397 17 1 0 -0.761577 -0.343582 1.782279 18 1 0 -3.188063 -0.378346 2.056792 19 1 0 -3.790288 0.228020 -1.972160 20 1 0 -1.384917 0.284810 -2.403764 21 1 0 0.803592 0.048984 -1.654773 22 1 0 1.009130 4.016112 -0.737474 23 1 0 -0.472942 3.093588 -0.870682 24 1 0 0.799223 2.900873 -2.070962 25 1 0 3.658108 2.660290 0.003766 26 1 0 3.511638 1.479678 -1.280348 27 1 0 3.773035 0.954808 0.376856 28 1 0 1.502757 2.936604 2.152022 29 1 0 1.362723 1.231740 2.510728 30 1 0 -0.055214 2.158147 2.023965 31 1 0 3.483715 -2.817928 -0.991623 32 1 0 3.776027 -1.093455 -1.047940 33 1 0 2.720439 -1.847085 -2.232317 34 1 0 0.851628 -4.011606 -0.155193 35 1 0 -0.044462 -3.082460 -1.339054 36 1 0 -0.512641 -3.041820 0.356286 37 1 0 1.250536 -1.530420 2.449672 38 1 0 2.778000 -0.807077 1.969393 39 1 0 2.592466 -2.545972 1.981946 40 1 0 -5.558508 -0.281975 -0.643691 41 1 0 -5.358330 0.893841 0.661395 42 1 0 -5.301908 -0.844671 1.002813 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5599246 0.3059699 0.2455403 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1428.2925182256 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.68116127 A.U. after 10 cycles Convg = 0.1625D-08 -V/T = 2.0050 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008993 -0.000095087 0.000007124 2 6 0.000016491 -0.000059879 0.000005146 3 7 -0.000013648 0.000022092 -0.000000712 4 6 0.000007500 0.000002527 -0.000017842 5 6 0.000008166 0.000014332 0.000044774 6 6 0.000034306 -0.000057279 -0.000064604 7 6 -0.000055605 0.000221372 -0.000108994 8 14 -0.000054186 -0.000010211 0.000126272 9 6 -0.000031460 0.000023226 0.000017622 10 6 0.000031726 -0.000015762 0.000004151 11 6 -0.000013856 -0.000033507 -0.000014992 12 14 0.000064416 -0.000031456 -0.000015972 13 6 -0.000023288 0.000000798 0.000008707 14 6 -0.000028247 0.000023806 -0.000009823 15 6 -0.000001165 0.000059608 -0.000009542 16 6 -0.000006020 0.000011804 0.000000345 17 1 0.000005911 -0.000014592 -0.000005248 18 1 0.000000013 0.000004956 0.000001545 19 1 0.000000914 -0.000008791 0.000000837 20 1 -0.000001562 -0.000010580 -0.000004642 21 1 0.000037320 -0.000099921 0.000018841 22 1 0.000006754 -0.000006863 0.000007657 23 1 -0.000014691 0.000027959 0.000016923 24 1 0.000000150 0.000024025 0.000011748 25 1 0.000010574 -0.000003539 0.000000623 26 1 0.000001972 0.000021464 -0.000007905 27 1 -0.000006257 -0.000019504 0.000010394 28 1 -0.000006215 0.000009444 -0.000020136 29 1 0.000020297 -0.000014781 0.000018412 30 1 0.000001275 -0.000044008 -0.000026168 31 1 -0.000020991 -0.000013810 -0.000013285 32 1 0.000012030 -0.000022398 0.000007168 33 1 -0.000006990 0.000025676 0.000003088 34 1 0.000004043 0.000005864 0.000006316 35 1 0.000002295 0.000002887 -0.000015208 36 1 0.000010637 0.000033018 -0.000017103 37 1 0.000026022 0.000002473 0.000016718 38 1 0.000009070 0.000029548 0.000007066 39 1 -0.000023545 0.000005523 0.000009610 40 1 0.000013251 -0.000026291 -0.000003241 41 1 -0.000011959 0.000007668 0.000004066 42 1 0.000003544 0.000008188 0.000000263 ------------------------------------------------------------------- Cartesian Forces: Max 0.000221372 RMS 0.000034676 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000031( 1) 3 N 2 0.000013( 2) 1 0.000125( 42) 4 C 3 0.000002( 3) 2 0.000082( 43) 1 -0.000014( 82) 0 5 C 4 -0.000040( 4) 3 0.000012( 44) 2 0.000009( 83) 0 6 C 1 0.000005( 5) 2 0.000094( 45) 3 -0.000066( 84) 0 7 C 6 -0.000034( 6) 1 -0.000002( 46) 2 -0.000074( 85) 0 8 Si 7 -0.000002( 7) 6 -0.000456( 47) 1 -0.000353( 86) 0 9 C 8 -0.000052( 8) 7 -0.000303( 48) 6 0.000222( 87) 0 10 C 8 -0.000007( 9) 7 0.000027( 49) 6 0.000080( 88) 0 11 C 8 0.000011( 10) 7 0.000378( 50) 6 -0.000052( 89) 0 12 Si 7 0.000095( 11) 6 0.000080( 51) 1 0.000397( 90) 0 13 C 12 -0.000026( 12) 7 0.000055( 52) 6 0.000067( 91) 0 14 C 12 0.000027( 13) 7 0.000250( 53) 6 0.000139( 92) 0 15 C 12 -0.000029( 14) 7 0.000223( 54) 6 0.000205( 93) 0 16 C 3 0.000001( 15) 2 0.000007( 55) 1 -0.000055( 94) 0 17 H 1 -0.000003( 16) 2 0.000015( 56) 3 -0.000026( 95) 0 18 H 2 0.000001( 17) 1 0.000003( 57) 6 -0.000009( 96) 0 19 H 4 0.000001( 18) 3 0.000000( 58) 2 0.000016( 97) 0 20 H 5 0.000001( 19) 4 0.000010( 59) 3 0.000019( 98) 0 21 H 7 0.000020( 20) 6 -0.000051( 60) 1 0.000204( 99) 0 22 H 9 0.000003( 21) 8 0.000024( 61) 7 -0.000007( 100) 0 23 H 9 0.000015( 22) 8 -0.000062( 62) 7 -0.000023( 101) 0 24 H 9 0.000003( 23) 8 -0.000027( 63) 7 0.000044( 102) 0 25 H 10 0.000002( 24) 8 -0.000002( 64) 7 -0.000021( 103) 0 26 H 10 0.000011( 25) 8 0.000009( 65) 7 -0.000037( 104) 0 27 H 10 -0.000011( 26) 8 -0.000015( 66) 7 -0.000036( 105) 0 28 H 11 0.000002( 27) 8 -0.000010( 67) 7 -0.000044( 106) 0 29 H 11 -0.000029( 28) 8 0.000008( 68) 7 -0.000021( 107) 0 30 H 11 -0.000019( 29) 8 0.000026( 69) 7 -0.000087( 108) 0 31 H 13 0.000001( 30) 12 -0.000004( 70) 7 -0.000055( 109) 0 32 H 13 0.000010( 31) 12 -0.000020( 71) 7 -0.000043( 110) 0 33 H 13 -0.000003( 32) 12 0.000001( 72) 7 -0.000051( 111) 0 34 H 14 0.000001( 33) 12 0.000019( 73) 7 -0.000005( 112) 0 35 H 14 -0.000001( 34) 12 -0.000015( 74) 7 0.000027( 113) 0 36 H 14 -0.000024( 35) 12 0.000056( 75) 7 -0.000025( 114) 0 37 H 15 0.000000( 36) 12 -0.000064( 76) 7 -0.000001( 115) 0 38 H 15 -0.000028( 37) 12 -0.000008( 77) 7 -0.000025( 116) 0 39 H 15 0.000010( 38) 12 0.000038( 78) 7 -0.000031( 117) 0 40 H 16 0.000002( 39) 3 -0.000008( 79) 2 -0.000056( 118) 0 41 H 16 -0.000004( 40) 3 0.000012( 80) 2 -0.000025( 119) 0 42 H 16 0.000002( 41) 3 -0.000002( 81) 2 -0.000016( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.000455951 RMS 0.000097029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 13 out of a maximum of 130 on scan point 24 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 4 6 5 8 7 9 11 10 12 13 Trust test= 1.42D+00 RLast= 5.81D-02 DXMaxT set to 1.70D-01 Eigenvalues --- -0.00009 0.00249 0.00416 0.00451 0.00716 Eigenvalues --- 0.00775 0.01576 0.02884 0.03636 0.04206 Eigenvalues --- 0.05390 0.07443 0.07912 0.07966 0.08149 Eigenvalues --- 0.08230 0.08301 0.08408 0.08888 0.09029 Eigenvalues --- 0.09155 0.09335 0.09515 0.09991 0.10204 Eigenvalues --- 0.10915 0.11721 0.13000 0.13553 0.16385 Eigenvalues --- 0.17402 0.17801 0.18328 0.18541 0.18754 Eigenvalues --- 0.18969 0.19571 0.19931 0.20059 0.20263 Eigenvalues --- 0.20688 0.21822 0.22068 0.22997 0.23268 Eigenvalues --- 0.24298 0.24575 0.26947 0.28415 0.29485 Eigenvalues --- 0.29968 0.30218 0.30401 0.30751 0.31244 Eigenvalues --- 0.31686 0.31772 0.32060 0.32504 0.32727 Eigenvalues --- 0.33192 0.33332 0.33433 0.33733 0.33937 Eigenvalues --- 0.34121 0.34215 0.34798 0.35120 0.35190 Eigenvalues --- 0.35678 0.36398 0.36574 0.37456 0.37618 Eigenvalues --- 0.38190 0.38396 0.38414 0.38428 0.38469 Eigenvalues --- 0.38502 0.38529 0.38568 0.38628 0.38641 Eigenvalues --- 0.38702 0.38877 0.39140 0.39290 0.39426 Eigenvalues --- 0.39579 0.39920 0.40222 0.40626 0.40821 Eigenvalues --- 0.41177 0.41257 0.41305 0.41329 0.41608 Eigenvalues --- 0.43440 0.44868 0.46995 0.47282 0.49141 Eigenvalues --- 0.51174 0.51789 0.54065 0.56287 0.58160 Eigenvalues --- 0.61627 0.68703 0.74242 0.78234 0.83955 Eigenvalues --- 1.15577 2.15742 3.50403 24.157761000.00000 RFO step: Lambda=-9.56873521D-05. Quartic linear search produced a step of 0.78174. Maximum step size ( 0.170) exceeded in Quadratic search. -- Step size scaled by 0.056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57101 0.00003 -0.00018 -0.00066 -0.00084 2.57017 r2 2.54783 0.00001 0.00026 0.00089 0.00115 2.54899 r3 2.54252 0.00000 -0.00027 -0.00100 -0.00127 2.54125 r4 2.57503 -0.00004 0.00020 0.00069 0.00089 2.57592 r5 2.65941 0.00000 0.00020 0.00080 0.00100 2.66041 r6 2.81204 -0.00003 0.00006 0.00025 0.00031 2.81235 r7 3.67575 0.00000 -0.00002 -0.00021 -0.00024 3.67551 r8 3.55883 -0.00005 0.00010 -0.00006 0.00004 3.55887 r9 3.54895 -0.00001 0.00011 0.00000 0.00012 3.54907 r10 3.55715 0.00001 -0.00002 0.00012 0.00010 3.55724 r11 3.67102 0.00009 0.00003 0.00021 0.00024 3.67126 r12 3.55052 -0.00003 0.00001 0.00000 0.00002 3.55053 r13 3.56237 0.00003 0.00006 0.00007 0.00013 3.56250 r14 3.55866 -0.00003 0.00013 -0.00004 0.00009 3.55875 r15 2.82402 0.00000 -0.00001 -0.00004 -0.00005 2.82397 r16 2.01771 0.00000 -0.00005 -0.00009 -0.00014 2.01758 r17 2.02078 0.00000 0.00006 0.00023 0.00029 2.02108 r18 2.01995 0.00000 -0.00006 -0.00021 -0.00027 2.01968 r19 2.01991 0.00000 -0.00002 -0.00005 -0.00007 2.01985 r20 2.06492 0.00002 -0.00014 0.00003 -0.00011 2.06481 r21 2.05638 0.00000 0.00000 0.00006 0.00005 2.05643 r22 2.05580 0.00002 0.00000 -0.00007 -0.00007 2.05573 r23 2.05628 0.00000 0.00000 -0.00002 -0.00002 2.05627 r24 2.05694 0.00000 0.00000 0.00002 0.00002 2.05695 r25 2.05466 0.00001 -0.00001 -0.00001 -0.00002 2.05464 r26 2.05266 -0.00001 0.00002 -0.00005 -0.00003 2.05263 r27 2.05760 0.00000 -0.00002 -0.00001 -0.00004 2.05756 r28 2.05271 -0.00003 0.00008 0.00002 0.00010 2.05281 r29 2.05416 -0.00002 0.00002 0.00003 0.00006 2.05422 r30 2.05697 0.00000 0.00001 0.00002 0.00002 2.05699 r31 2.05063 0.00001 -0.00007 -0.00001 -0.00008 2.05055 r32 2.05636 0.00000 0.00001 -0.00001 -0.00001 2.05636 r33 2.05642 0.00000 0.00000 -0.00001 -0.00001 2.05641 r34 2.05643 0.00000 -0.00002 -0.00001 -0.00002 2.05641 r35 2.05406 -0.00002 0.00005 0.00000 0.00005 2.05411 r36 2.05565 0.00000 0.00002 -0.00002 0.00000 2.05565 r37 2.05327 -0.00003 -0.00007 0.00003 -0.00004 2.05323 r38 2.05710 0.00001 -0.00002 0.00004 0.00002 2.05712 r39 2.03713 0.00000 -0.00009 -0.00030 -0.00039 2.03674 r40 2.04033 0.00000 -0.00003 -0.00007 -0.00010 2.04024 r41 2.03846 0.00000 0.00012 0.00039 0.00051 2.03896 a1 2.12111 0.00012 0.00003 0.00004 0.00006 2.12118 a2 2.08650 0.00008 -0.00001 0.00001 0.00000 2.08651 a3 2.11933 0.00001 -0.00001 -0.00005 -0.00006 2.11927 a4 2.10391 0.00009 -0.00005 -0.00010 -0.00015 2.10376 a5 2.13392 0.00000 0.00015 0.00013 0.00028 2.13420 a6 1.93292 -0.00046 0.00034 0.00238 0.00272 1.93564 a7 1.85880 -0.00030 0.00047 0.00092 0.00139 1.86019 a8 1.91081 0.00003 -0.00004 0.00044 0.00041 1.91121 a9 1.95082 0.00038 -0.00032 -0.00054 -0.00085 1.94997 a10 1.97879 0.00008 -0.00048 -0.00196 -0.00244 1.97634 a11 1.87325 0.00005 0.00022 0.00065 0.00087 1.87411 a12 1.88647 0.00025 -0.00002 -0.00012 -0.00014 1.88633 a13 1.96349 0.00022 -0.00064 -0.00003 -0.00067 1.96282 a14 2.09094 0.00001 -0.00107 -0.00378 -0.00485 2.08609 a15 2.07574 0.00002 -0.00003 0.00008 0.00005 2.07578 a16 2.12749 0.00000 0.00015 0.00059 0.00074 2.12823 a17 2.03786 0.00000 0.00016 0.00058 0.00074 2.03860 a18 2.07695 0.00001 -0.00008 -0.00029 -0.00036 2.07659 a19 1.87522 -0.00005 0.00033 -0.00021 0.00012 1.87534 a20 1.92492 0.00002 -0.00014 -0.00053 -0.00067 1.92425 a21 1.95944 -0.00006 0.00018 0.00065 0.00083 1.96028 a22 1.95185 -0.00003 0.00003 -0.00003 -0.00001 1.95184 a23 1.90515 0.00000 -0.00001 -0.00026 -0.00027 1.90488 a24 1.95683 0.00001 -0.00003 -0.00007 -0.00010 1.95673 a25 1.97342 -0.00002 0.00011 0.00033 0.00044 1.97386 a26 1.89760 -0.00001 0.00021 0.00007 0.00028 1.89788 a27 1.97786 0.00001 -0.00014 0.00012 -0.00002 1.97784 a28 1.96144 0.00003 -0.00015 -0.00017 -0.00032 1.96112 a29 1.91283 0.00000 0.00010 -0.00029 -0.00019 1.91264 a30 1.97648 -0.00002 0.00022 0.00001 0.00023 1.97671 a31 1.94744 0.00000 -0.00028 0.00025 -0.00003 1.94742 a32 1.91523 0.00002 -0.00008 0.00002 -0.00006 1.91517 a33 1.94829 -0.00001 0.00033 0.00012 0.00045 1.94874 a34 1.97106 0.00006 -0.00032 -0.00016 -0.00048 1.97058 a35 1.97353 -0.00006 0.00032 -0.00058 -0.00026 1.97328 a36 1.96732 -0.00001 0.00035 0.00023 0.00058 1.96790 a37 1.90442 0.00004 -0.00048 0.00029 -0.00019 1.90422 a38 1.90010 -0.00001 -0.00006 -0.00040 -0.00046 1.89964 a39 1.90618 0.00001 -0.00014 -0.00025 -0.00039 1.90578 a40 1.90206 0.00000 0.00019 0.00059 0.00078 1.90284 d1 -0.00006 -0.00001 -0.00002 0.00019 0.00017 0.00011 d2 0.00068 0.00001 0.00009 -0.00026 -0.00017 0.00051 d3 -0.00095 -0.00007 -0.00026 -0.00002 -0.00028 -0.00123 d4 3.14179 -0.00007 -0.00002 0.00036 0.00034 3.14213 d6 5.19628 0.00022 -0.00168 -0.00728 -0.00896 5.18733 d7 3.12629 0.00008 -0.00170 -0.00708 -0.00878 3.11750 d8 0.98657 -0.00005 -0.00091 -0.00709 -0.00800 0.97858 d10 2.59883 0.00007 -0.00030 0.00085 0.00056 2.59939 d11 0.55040 0.00014 -0.00041 0.00074 0.00032 0.55072 d12 4.72455 0.00021 0.00019 0.00113 0.00131 4.72586 d13 3.16656 -0.00005 -0.00085 -0.00407 -0.00492 3.16165 d14 3.14360 -0.00003 -0.00013 -0.00071 -0.00084 3.14275 d15 3.13873 -0.00001 -0.00005 0.00029 0.00024 3.13897 d16 3.14070 0.00002 0.00011 -0.00015 -0.00004 3.14066 d17 3.13956 0.00002 0.00007 0.00013 0.00020 3.13976 d18 9.31256 0.00020 0.00100 -0.00201 -0.00101 9.31155 d19 3.17040 -0.00001 0.00194 -0.00050 0.00144 3.17184 d20 1.08651 -0.00002 0.00196 -0.00035 0.00161 1.08813 d21 5.24932 0.00004 0.00182 -0.00090 0.00092 5.25024 d22 3.04096 -0.00002 0.00092 0.00150 0.00241 3.04338 d23 0.97200 -0.00004 0.00101 0.00179 0.00281 0.97481 d24 5.12020 -0.00004 0.00100 0.00154 0.00254 5.12274 d25 3.08322 -0.00004 -0.00133 0.00069 -0.00064 3.08259 d26 1.01037 -0.00002 -0.00138 0.00058 -0.00080 1.00957 d27 5.14198 -0.00009 -0.00116 0.00067 -0.00049 5.14149 d28 3.24507 -0.00005 -0.00223 0.00527 0.00305 3.24812 d29 1.15614 -0.00004 -0.00244 0.00547 0.00304 1.15918 d30 5.31190 -0.00005 -0.00224 0.00517 0.00293 5.31483 d31 3.01625 0.00000 0.00036 -0.00335 -0.00299 3.01326 d32 0.94511 0.00003 0.00014 -0.00341 -0.00326 0.94184 d33 5.10140 -0.00003 0.00001 -0.00336 -0.00335 5.09805 d34 1.09139 0.00000 0.00162 0.00319 0.00481 1.09620 d35 -1.04850 -0.00003 0.00141 0.00318 0.00459 -1.04391 d36 3.16195 -0.00003 0.00142 0.00297 0.00439 3.16634 d37 -2.80091 -0.00006 -0.02620 -0.09933 -0.12553 -2.92643 d38 1.38467 -0.00003 -0.02543 -0.09625 -0.12169 1.26299 d39 -0.72208 -0.00002 -0.02594 -0.09829 -0.12423 -0.84630 d5 11.25507 -0.00035 0.00171 -0.00020 0.00151 11.25658 d9 7.33038 0.00040 0.00000 0.00000 0.00000 7.33038 Item Value Threshold Converged? Maximum Force 0.000456 0.002500 YES RMS Force 0.000090 0.001667 YES Maximum Displacement 0.125526 0.010000 NO RMS Displacement 0.019674 0.006667 NO Predicted change in Energy=-7.764860D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.360074( 1) 3 3 N 2 1.348867( 2) 1 121.534( 42) 4 4 C 3 1.344772( 3) 2 119.548( 43) 1 0.007( 82) 0 5 5 C 4 1.363117( 4) 3 121.425( 44) 2 0.029( 83) 0 6 6 C 1 1.407826( 5) 2 120.537( 45) 3 -0.070( 84) 0 7 7 C 6 1.488230( 6) 1 122.281( 46) 2 180.031( 85) 0 8 8 Si 7 1.944999( 7) 6 110.904( 47) 1 644.955( 86) 0 9 9 C 8 1.883273( 8) 7 106.581( 48) 6 297.212( 87) 0 10 10 C 8 1.878087( 9) 7 109.504( 49) 6 178.620( 88) 0 11 11 C 8 1.882412( 10) 7 111.725( 50) 6 56.068( 89) 0 12 12 Si 7 1.942745( 11) 6 113.236( 51) 1 420.000( 90) 0 13 13 C 12 1.878862( 12) 7 107.379( 52) 6 148.934( 91) 0 14 14 C 12 1.885195( 13) 7 108.079( 53) 6 31.554( 92) 0 15 15 C 12 1.883207( 14) 7 112.461( 54) 6 270.772( 93) 0 16 16 C 3 1.494382( 15) 2 119.524( 55) 1 181.149( 94) 0 17 17 H 1 1.067656( 16) 2 118.934( 56) 3 180.067( 95) 0 18 18 H 2 1.069507( 17) 1 121.939( 57) 6 179.850( 96) 0 19 19 H 4 1.068767( 18) 3 116.803( 58) 2 179.946( 97) 0 20 20 H 5 1.068856( 19) 4 118.980( 59) 3 179.895( 98) 0 21 21 H 7 1.092649( 20) 6 107.449( 60) 1 533.513( 99) 0 22 22 H 9 1.088217( 21) 8 110.251( 61) 7 181.733(100) 0 23 23 H 9 1.087845( 22) 8 112.316( 62) 7 62.345(101) 0 24 24 H 9 1.088129( 23) 8 111.832( 63) 7 300.817(102) 0 25 25 H 10 1.088494( 24) 8 109.142( 64) 7 174.373(103) 0 26 26 H 10 1.087268( 25) 8 112.112( 65) 7 55.852(104) 0 27 27 H 10 1.086207( 26) 8 113.094( 66) 7 293.511(105) 0 28 28 H 11 1.088814( 27) 8 108.741( 67) 7 176.619(106) 0 29 29 H 11 1.086299( 28) 8 113.322( 68) 7 57.844(107) 0 30 30 H 11 1.087045( 29) 8 112.364( 69) 7 294.586(108) 0 31 31 H 13 1.088514( 30) 12 109.586( 70) 7 186.104(109) 0 32 32 H 13 1.085106( 31) 12 113.257( 71) 7 66.416(110) 0 33 33 H 13 1.088178( 32) 12 111.579( 72) 7 304.517(111) 0 34 34 H 14 1.088206( 33) 12 109.731( 73) 7 172.647(112) 0 35 35 H 14 1.088203( 34) 12 111.655( 74) 7 53.964(113) 0 36 36 H 14 1.086987( 35) 12 112.906( 75) 7 292.097(114) 0 37 37 H 15 1.087803( 36) 12 113.060( 76) 7 62.808(115) 0 38 38 H 15 1.086524( 37) 12 112.752( 77) 7 -59.812(116) 0 39 39 H 15 1.088583( 38) 12 109.104( 78) 7 181.418(117) 0 40 40 H 16 1.077795( 39) 3 108.841( 79) 2 -167.672(118) 0 41 41 H 16 1.079646( 40) 3 109.193( 80) 2 72.364(119) 0 42 42 H 16 1.078972( 41) 3 109.025( 81) 2 -48.490(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.360074 3 7 0 1.149674 0.000000 2.065548 4 6 0 2.326776 0.000134 1.415284 5 6 0 2.386415 0.000860 0.053473 6 6 0 1.212567 0.001487 -0.715300 7 6 0 1.257860 0.002217 -2.202840 8 14 0 0.811999 -1.753318 -2.911587 9 6 0 2.140140 -2.936147 -2.292170 10 6 0 0.839681 -1.697273 -4.788633 11 6 0 -0.866469 -2.346158 -2.299410 12 14 0 0.387543 1.547752 -2.995387 13 6 0 1.282932 1.933810 -4.601425 14 6 0 0.592503 3.003639 -1.815411 15 6 0 -1.445579 1.256621 -3.313778 16 6 0 1.097387 -0.026074 3.558788 17 1 0 -0.934391 0.001085 -0.516529 18 1 0 -0.907597 0.001265 1.925859 19 1 0 3.209899 0.001021 2.017245 20 1 0 3.343201 0.002657 -0.422984 21 1 0 2.302935 0.121121 -2.498751 22 1 0 1.964354 -3.937071 -2.681358 23 1 0 2.152280 -3.011928 -1.207035 24 1 0 3.133794 -2.635406 -2.618102 25 1 0 0.688390 -2.702424 -5.177995 26 1 0 1.793581 -1.345040 -5.173547 27 1 0 0.057584 -1.070764 -5.207748 28 1 0 -1.093408 -3.301083 -2.770719 29 1 0 -1.678730 -1.669233 -2.548507 30 1 0 -0.878879 -2.515618 -1.225726 31 1 0 0.894191 2.859206 -5.022595 32 1 0 1.163062 1.162276 -5.354964 33 1 0 2.349213 2.079327 -4.440176 34 1 0 0.229763 3.913956 -2.288628 35 1 0 1.637125 3.168900 -1.559211 36 1 0 0.035956 2.879756 -0.889965 37 1 0 -2.013009 1.077368 -2.403169 38 1 0 -1.627971 0.424555 -3.988267 39 1 0 -1.871603 2.143632 -3.779318 40 1 0 2.078783 0.195440 3.945358 41 1 0 0.786447 -1.006835 3.885986 42 1 0 0.401488 0.724795 3.899522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360074 0.000000 3 N 2.363945 1.348867 0.000000 4 C 2.723401 2.327431 1.344772 0.000000 5 C 2.387014 2.720696 2.361774 1.363117 0.000000 6 C 1.407826 2.403643 2.781560 2.404340 1.403187 7 C 2.536676 3.778436 4.269760 3.772719 2.522813 8 Si 3.494396 4.688343 5.287724 4.908254 3.787810 9 C 4.295951 5.151703 5.347119 4.733053 3.766789 10 C 5.149448 6.433693 7.068001 6.601608 5.359294 11 C 3.397427 4.432499 5.349967 5.431468 4.650355 12 Si 3.393828 4.638510 5.346910 5.060609 3.960292 13 C 5.153509 6.397266 6.943048 6.405428 5.159656 14 C 3.559301 4.410965 4.939041 4.739845 3.965795 15 C 3.827521 5.051108 6.103407 6.178466 5.253522 16 C 3.724233 2.457495 1.494382 2.471172 3.734910 17 H 1.067656 2.096360 3.318199 3.790397 3.369370 18 H 2.129006 1.069507 2.062008 3.274424 3.788977 19 H 3.791138 3.276480 2.060791 1.068767 2.129443 20 H 3.369854 3.788971 3.317282 2.100561 1.068856 21 H 3.400284 4.495410 4.709300 3.915977 2.556419 22 H 5.152562 5.974310 6.220719 5.693453 4.812975 23 H 3.893707 4.504894 4.559247 3.997440 3.274231 24 H 4.860091 5.708933 5.728758 4.885238 3.826981 25 H 5.881208 7.107976 7.744985 7.311597 6.128563 26 H 5.638409 6.907552 7.391092 6.745849 5.429976 27 H 5.317000 6.654783 7.432364 7.082415 5.852544 28 H 4.446299 5.399643 6.270410 6.333902 5.566692 29 H 3.478414 4.569626 5.663542 5.877287 5.107340 30 H 2.933115 3.713102 4.612575 4.855941 4.316382 31 H 5.848171 7.050752 7.647359 7.188385 6.013596 32 H 5.601718 6.913418 7.510997 6.967142 5.665393 33 H 5.436687 6.594339 6.934475 6.213691 4.951191 34 H 4.539787 5.355826 5.926562 5.782251 5.044691 35 H 3.892717 4.609158 4.839258 4.400490 3.632996 36 H 3.014353 3.654718 4.274157 4.342148 3.834420 37 H 3.314838 4.401696 5.579670 5.880029 5.152561 38 H 4.328603 5.606718 6.674146 6.709584 5.712309 39 H 4.730888 5.874642 6.919952 7.014618 6.116574 40 H 4.463786 3.323135 2.105974 2.549690 3.908871 41 H 4.090612 2.830627 2.111788 3.080742 4.273583 42 H 3.986576 2.671201 2.109163 3.225415 4.388178 6 7 8 9 10 6 C 0.000000 7 C 1.488230 0.000000 8 Si 2.839625 1.944999 0.000000 9 C 3.460723 3.069264 1.883273 0.000000 10 C 4.429094 3.122414 1.878087 3.075440 0.000000 11 C 3.513293 3.168117 1.882412 3.063957 3.086783 12 Si 2.875829 1.942745 3.329302 4.865332 3.735017 13 C 4.340598 3.079755 4.083166 5.457467 3.662825 14 C 3.256937 3.098602 4.886555 6.156584 5.567740 15 C 3.923415 3.180612 3.783933 5.610736 4.015358 16 C 4.275728 5.763932 6.703027 6.617368 8.516969 17 H 2.156139 2.765793 3.444432 4.607925 4.927741 18 H 3.386859 4.662120 5.425537 5.975689 7.142998 19 H 3.384692 4.649686 5.755086 5.323758 7.404196 20 H 2.150594 2.741630 3.960250 3.684804 5.311899 21 H 2.093779 1.092649 2.430400 3.068560 3.269745 22 H 4.465737 4.030646 2.479859 1.088217 3.274476 23 H 3.194610 3.297982 2.507179 1.087845 4.034734 24 H 3.776900 3.263223 2.500988 1.088129 3.294579 25 H 5.244191 4.060902 2.460221 3.238856 1.088494 26 H 4.693259 3.305631 2.499331 3.309691 1.087268 27 H 4.760861 3.409021 2.511449 4.039466 1.086207 28 H 4.522083 4.094233 2.458861 3.289076 3.221958 29 H 3.809403 3.396586 2.518458 4.031693 3.370659 30 H 3.312174 3.443820 2.506451 3.229337 4.039485 31 H 5.178872 4.030590 5.073312 6.526387 4.562808 32 H 4.782925 3.360150 3.820213 5.208883 2.932973 33 H 4.414078 3.242084 4.403269 5.460093 4.082012 34 H 4.329975 4.045497 5.731063 7.111502 6.173162 35 H 3.305290 3.253610 5.170879 6.169428 5.894466 36 H 3.114378 3.390711 5.114155 6.341805 6.065871 37 H 3.796150 3.448864 4.031370 5.776613 4.639710 38 H 4.354303 3.419669 3.443229 5.326323 3.351425 39 H 4.846555 4.106639 4.810499 6.641524 4.808569 40 H 4.744437 6.205771 7.240172 6.979782 9.022214 41 H 4.729707 6.189849 6.838486 6.612438 8.702216 42 H 4.741055 6.204379 7.259530 7.400166 9.030087 11 12 13 14 15 11 C 0.000000 12 Si 4.149635 0.000000 13 C 5.313881 1.878862 0.000000 14 C 5.566254 1.885195 3.063185 0.000000 15 C 3.787391 1.883207 3.092151 3.074241 0.000000 16 C 6.599848 6.777759 8.394322 6.189998 7.439365 17 H 2.948361 3.206934 5.033719 3.610239 3.108422 18 H 4.833734 5.318616 7.151125 5.026096 5.414715 19 H 6.384319 5.956891 7.159306 5.527723 7.188172 20 H 5.172932 4.211946 5.043157 4.302451 5.732498 21 H 4.021482 2.439395 2.957615 3.420737 4.000623 22 H 3.269624 5.715613 6.214358 7.127783 6.245160 23 H 3.278624 5.206071 6.061186 6.244203 5.966864 24 H 4.023348 5.018271 5.313849 6.237090 6.049999 25 H 3.291012 4.787304 4.709626 6.623844 4.868589 26 H 4.042124 3.884529 3.367335 5.624116 4.551872 27 H 3.307406 3.443841 3.300996 5.328682 3.356090 28 H 1.088814 5.074928 6.033455 6.595789 4.603433 29 H 1.086299 3.849439 5.095865 5.247062 3.033252 30 H 1.087045 4.609392 5.988838 5.742376 4.348666 31 H 6.132820 2.467018 1.088514 3.224579 3.311021 32 H 5.075877 2.513489 1.085106 4.030458 3.313661 33 H 5.874386 2.493619 1.088178 3.290863 4.043027 34 H 6.355381 2.474536 3.221673 1.088206 3.304412 35 H 6.101782 2.500435 3.302418 1.088203 4.029688 36 H 5.487357 2.516078 4.027990 1.086987 3.271756 37 H 3.611904 2.516870 4.053276 3.293124 1.087803 38 H 3.333013 2.511908 3.335742 4.037757 1.086524 39 H 4.833078 2.464420 3.266646 3.266246 1.088583 40 H 7.357401 7.270693 8.758014 6.578865 8.138937 41 H 6.541027 7.351077 8.996113 6.973338 7.870310 42 H 7.033152 6.943862 8.631614 6.155491 7.464998 16 17 18 19 20 16 C 0.000000 17 H 4.553797 0.000000 18 H 2.585955 2.442535 0.000000 19 H 2.615300 4.857483 4.118510 0.000000 20 H 4.571544 4.278615 4.856578 2.443868 0.000000 21 H 6.178089 3.797879 5.468002 4.607736 2.324865 22 H 7.415318 5.347736 6.707089 6.255943 4.745833 23 H 5.721992 4.368362 5.315751 4.537885 3.334780 24 H 7.007819 5.283732 6.628156 5.333196 3.438280 25 H 9.146666 5.627757 7.766714 8.089382 6.080758 26 H 8.858782 5.562527 7.714302 7.451532 5.175467 27 H 8.889585 4.913289 7.277992 7.955271 5.902667 28 H 7.455731 4.001372 5.744378 7.235119 6.009165 29 H 6.906942 2.733668 4.837888 6.894529 5.703759 30 H 5.744130 2.615309 4.033363 5.793827 4.981171 31 H 9.055731 5.640674 7.726272 7.942989 5.942554 32 H 8.992856 5.399827 7.658065 7.738703 5.515628 33 H 8.365596 5.522332 7.446580 6.838013 4.630162 34 H 7.104145 4.450410 5.862136 6.537034 5.335952 35 H 6.057482 4.211286 5.353058 5.029921 3.771843 36 H 5.418661 3.060682 4.135803 5.178117 4.408360 37 H 6.814476 2.425121 4.595696 6.926568 5.810776 38 H 8.036708 3.565578 5.972855 7.723376 6.132030 39 H 8.207943 4.014308 6.169934 8.000787 6.560712 40 H 1.077795 5.387525 3.610339 2.243845 4.551739 41 H 1.079646 4.833148 2.779955 3.221970 5.111095 42 H 1.078972 4.670100 2.476398 3.457453 5.278183 21 22 23 24 25 21 H 0.000000 22 H 4.076384 0.000000 23 H 3.392230 1.750666 0.000000 24 H 2.881495 1.750978 1.759616 0.000000 25 H 4.213966 3.063599 4.243499 3.540839 0.000000 26 H 3.092508 3.599832 4.317452 3.160935 1.750416 27 H 3.714950 4.270144 4.915442 4.314793 1.749604 28 H 4.829140 3.124480 3.614306 4.282015 3.054206 29 H 4.365948 4.293344 4.275397 4.909045 3.685776 30 H 4.323993 3.496192 3.071579 4.249070 4.255779 31 H 3.981389 7.267463 7.114176 6.402200 5.567605 32 H 3.246732 5.813225 5.967231 5.079034 3.897760 33 H 2.757869 6.280016 6.034307 5.115098 5.115452 34 H 4.327562 8.049949 7.268685 7.171896 7.234312 35 H 3.258066 7.201466 6.212250 6.086972 6.961906 36 H 3.916306 7.307321 6.268277 6.557444 7.069201 37 H 4.421641 6.406356 5.958415 6.349839 5.411473 38 H 4.214588 5.799706 5.816782 5.823668 4.069272 39 H 4.812190 7.272897 7.027665 7.017238 5.656334 40 H 6.448434 7.810512 6.069577 7.225354 9.672971 41 H 6.658595 7.287232 5.641344 7.103903 9.221735 42 H 6.702075 8.214835 6.565463 7.825335 9.707186 26 27 28 29 30 26 H 0.000000 27 H 1.757863 0.000000 28 H 4.234902 3.498316 0.000000 29 H 4.364960 3.231797 1.747831 0.000000 30 H 4.908928 4.338325 1.746419 1.762350 0.000000 31 H 4.302020 4.022295 6.853514 5.766090 6.815330 32 H 2.591737 2.496042 5.629525 4.895859 5.894661 33 H 3.545822 3.970366 6.602086 5.818457 6.470454 34 H 6.198817 5.779130 7.351189 5.906089 6.610467 35 H 5.784769 5.812187 7.126306 5.948204 6.225370 36 H 6.267952 5.852378 6.558618 5.136557 5.482674 37 H 5.294637 4.094812 4.489052 2.770683 3.947426 38 H 4.030307 2.562071 3.955825 2.541541 4.103338 39 H 5.248646 4.011797 5.591760 4.011239 5.405085 40 H 9.252505 9.458746 8.209395 7.730860 6.545053 41 H 9.121614 9.123121 7.287603 6.922324 5.583846 42 H 9.409714 9.288954 7.933128 7.185803 6.197402 31 32 33 34 35 31 H 0.000000 32 H 1.749952 0.000000 33 H 1.750575 1.756352 0.000000 34 H 3.004753 4.224359 3.533708 0.000000 35 H 3.555684 4.319609 3.161360 1.751522 0.000000 36 H 4.220855 4.914908 4.312290 1.750254 1.759329 37 H 4.299784 4.336788 4.917550 3.617924 4.290716 38 H 3.654951 3.194051 4.331338 4.303007 4.908421 39 H 3.115670 3.557375 4.272722 3.126011 4.276824 40 H 9.429904 9.395175 8.598799 7.490582 6.271906 41 H 9.711885 9.499582 9.016186 7.915172 6.914521 42 H 9.187091 9.296069 8.670579 6.963723 6.107226 36 37 38 39 40 36 H 0.000000 37 H 3.120360 0.000000 38 H 4.289072 1.756973 0.000000 39 H 3.539636 1.746625 1.748783 0.000000 40 H 5.895680 7.604233 8.759847 8.892223 0.000000 41 H 6.203107 7.192658 8.359554 8.703308 1.766105 42 H 5.264661 6.758551 8.150218 8.132935 1.759442 41 42 41 H 0.000000 42 H 1.773956 0.000000 Interatomic angles: C1-C2-N3=121.5345 C2-N3-C4=119.548 N3-C4-C5=121.4251 C2-C1-C6=120.5366 C1-C6-C7=122.2806 C6-C7-Si8=110.9042 C7-Si8-C9=106.5813 C7-Si8-C10=109.5044 C9-Si8-C10=109.6985 C7-Si8-C11=111.725 C9-Si8-C11=108.9086 C10-Si8-C11=110.3387 C6-C7-Si12=113.236 Si8-C7-Si12=117.8202 C7-Si12-C13=107.3788 C7-Si12-C14=108.0789 C13-Si12-C14=108.9374 C7-Si12-C15=112.461 C13-Si12-C15=110.5565 C14-Si12-C15=109.3319 C2-N3-C16=119.5241 C4-N3-C16=120.9178 C2-C1-H17=118.9337 C6-C1-H17=120.5296 C1-C2-H18=121.9389 N3-C2-H18=116.5266 N3-C4-H19=116.8031 C5-C4-H19=121.7718 C4-C5-H20=118.9798 C6-C7-H21=107.449 Si8-C7-H21=102.638 Si12-C7-H21=103.3809 Si8-C9-H22=110.2514 Si8-C9-H23=112.3156 H22-C9-H23=107.1261 Si8-C9-H24=111.8324 H22-C9-H24=107.1335 H23-C9-H24=107.9297 Si8-C10-H25=109.1416 Si8-C10-H26=112.1122 H25-C10-H26=107.1254 Si8-C10-H27=113.0938 H25-C10-H27=107.129 H26-C10-H27=107.9538 Si8-C11-H28=108.7406 Si8-C11-H29=113.3219 H28-C11-H29=106.9425 Si8-C11-H30=112.3638 H28-C11-H30=106.7648 H29-C11-H30=108.3666 Si12-C13-H31=109.5864 Si12-C13-H32=113.2572 H31-C13-H32=107.2372 Si12-C13-H33=111.5788 H31-C13-H33=107.0732 H32-C13-H33=107.8322 Si12-C14-H34=109.7309 Si12-C14-H35=111.6546 H34-C14-H35=107.1772 Si12-C14-H36=112.9058 H34-C14-H36=107.1516 H35-C14-H36=107.9608 Si12-C15-H37=113.0604 Si12-C15-H38=112.7521 H37-C15-H38=107.8123 Si12-C15-H39=109.104 H37-C15-H39=106.7456 H38-C15-H39=107.0273 N3-C16-H40=108.8413 N3-C16-H41=109.1933 H40-C16-H41=109.8919 N3-C16-H42=109.0248 H40-C16-H42=109.3286 H41-C16-H42=110.5312 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.391660 -0.207271 0.928192 2 6 0 -2.741332 -0.226346 1.094992 3 7 0 -3.583236 -0.065989 0.053393 4 6 0 -3.083154 0.117310 -1.181408 5 6 0 -1.739118 0.144522 -1.407049 6 6 0 -0.831420 -0.019146 -0.349585 7 6 0 0.639153 0.007702 -0.576571 8 14 0 1.405204 1.687621 0.035029 9 6 0 0.631888 3.045282 -1.016378 10 6 0 3.264234 1.662624 -0.230668 11 6 0 1.007375 2.016724 1.845249 12 14 0 1.526202 -1.638405 -0.049565 13 6 0 3.007803 -1.865050 -1.182531 14 6 0 0.323561 -3.064293 -0.322435 15 6 0 2.069575 -1.617506 1.753427 16 6 0 -5.058490 -0.068891 0.291707 17 1 0 -0.763819 -0.339470 1.781555 18 1 0 -3.190833 -0.369934 2.054771 19 1 0 -3.789458 0.238768 -1.974280 20 1 0 -1.384343 0.291114 -2.404596 21 1 0 0.803356 0.049031 -1.656020 22 1 0 1.044187 4.014498 -0.742797 23 1 0 -0.446112 3.106800 -0.883942 24 1 0 0.831426 2.899604 -2.076089 25 1 0 3.673703 2.639649 0.019484 26 1 0 3.526980 1.460967 -1.266260 27 1 0 3.773867 0.933146 0.392213 28 1 0 1.507276 2.934028 2.152114 29 1 0 1.351790 1.230539 2.511084 30 1 0 -0.055821 2.167402 2.014299 31 1 0 3.469636 -2.831812 -0.990321 32 1 0 3.773761 -1.109282 -1.042608 33 1 0 2.715609 -1.853309 -2.230679 34 1 0 0.833902 -4.011563 -0.159880 35 1 0 -0.060272 -3.076615 -1.340622 36 1 0 -0.525606 -3.037184 0.355593 37 1 0 1.236717 -1.537047 2.448546 38 1 0 2.765065 -0.812247 1.973394 39 1 0 2.580207 -2.551209 1.982485 40 1 0 -5.564145 -0.148031 -0.656815 41 1 0 -5.340514 0.850325 0.782768 42 1 0 -5.314075 -0.919238 0.904704 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5599975 0.3059332 0.2455357 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1428.3061004052 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.68116494 A.U. after 11 cycles Convg = 0.3813D-08 -V/T = 2.0050 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000028780 -0.000090545 -0.000045771 2 6 0.000063212 -0.000048270 0.000022175 3 7 -0.000298109 -0.000202310 -0.000017125 4 6 0.000058709 0.000045337 -0.000039782 5 6 0.000030795 0.000099271 0.000140325 6 6 0.000150076 -0.000325084 -0.000119378 7 6 -0.000214485 0.000442150 -0.000075613 8 14 -0.000086865 -0.000044160 0.000152749 9 6 -0.000062238 0.000046931 0.000033309 10 6 0.000050976 -0.000001122 -0.000002446 11 6 -0.000011848 -0.000030273 0.000019499 12 14 0.000062786 -0.000036354 -0.000060795 13 6 -0.000019663 -0.000003442 0.000018948 14 6 -0.000064139 0.000017024 -0.000007443 15 6 -0.000013986 0.000100460 -0.000043085 16 6 0.000152584 0.000172311 0.000007223 17 1 -0.000021078 -0.000020372 -0.000046594 18 1 0.000014910 -0.000000618 -0.000024687 19 1 0.000015974 -0.000032510 0.000035232 20 1 0.000018151 -0.000037364 -0.000020264 21 1 0.000060281 -0.000128202 0.000029891 22 1 0.000018291 -0.000007808 0.000007996 23 1 -0.000027921 0.000088883 0.000055328 24 1 -0.000001121 0.000029749 0.000015145 25 1 0.000008849 -0.000003397 0.000006926 26 1 0.000007935 0.000021985 -0.000014658 27 1 0.000008286 -0.000035155 0.000014521 28 1 -0.000002648 0.000008170 -0.000019636 29 1 0.000035724 -0.000029420 0.000013299 30 1 -0.000013500 -0.000048387 -0.000035668 31 1 -0.000016308 -0.000018413 -0.000008867 32 1 0.000005783 -0.000036510 0.000004597 33 1 -0.000003903 0.000036232 0.000003851 34 1 -0.000000766 0.000006098 0.000009569 35 1 0.000007167 -0.000001288 -0.000026756 36 1 0.000034969 0.000056986 -0.000023763 37 1 0.000025820 0.000004789 0.000015234 38 1 0.000024432 0.000049481 0.000012949 39 1 -0.000040561 0.000003039 0.000017233 40 1 0.000067293 -0.000061651 0.000012364 41 1 -0.000015151 0.000050555 -0.000011104 42 1 -0.000037493 -0.000036798 -0.000004930 ------------------------------------------------------------------- Cartesian Forces: Max 0.000442150 RMS 0.000078685 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000099( 1) 3 N 2 0.000047( 2) 1 0.000348( 42) 4 C 3 0.000052( 3) 2 0.000569( 43) 1 0.000244( 82) 0 5 C 4 -0.000118( 4) 3 0.000119( 44) 2 0.000139( 83) 0 6 C 1 -0.000064( 5) 2 0.000254( 45) 3 -0.000022( 84) 0 7 C 6 -0.000119( 6) 1 -0.000132( 46) 2 -0.000078( 85) 0 8 Si 7 -0.000069( 7) 6 -0.001047( 47) 1 -0.000512( 86) 0 9 C 8 -0.000114( 8) 7 -0.000691( 48) 6 0.000442( 87) 0 10 C 8 -0.000004( 9) 7 0.000020( 49) 6 0.000203( 88) 0 11 C 8 0.000017( 10) 7 0.000418( 50) 6 -0.000098( 89) 0 12 Si 7 0.000177( 11) 6 0.000305( 51) 1 0.000590( 90) 0 13 C 12 -0.000037( 12) 7 0.000002( 52) 6 0.000069( 91) 0 14 C 12 0.000028( 13) 7 0.000331( 53) 6 0.000214( 92) 0 15 C 12 -0.000021( 14) 7 0.000419( 54) 6 0.000193( 93) 0 16 C 3 -0.000004( 15) 2 0.000453( 55) 1 -0.000305( 94) 0 17 H 1 0.000041( 16) 2 0.000062( 56) 3 -0.000036( 95) 0 18 H 2 -0.000026( 17) 1 -0.000026( 57) 6 0.000001( 96) 0 19 H 4 0.000033( 18) 3 -0.000041( 58) 2 0.000059( 97) 0 20 H 5 0.000025( 19) 4 0.000020( 59) 3 0.000066( 98) 0 21 H 7 0.000036( 20) 6 -0.000084( 60) 1 0.000265( 99) 0 22 H 9 0.000001( 21) 8 0.000044( 61) 7 0.000004( 100) 0 23 H 9 0.000049( 22) 8 -0.000168( 62) 7 -0.000098( 101) 0 24 H 9 0.000003( 23) 8 -0.000034( 63) 7 0.000055( 102) 0 25 H 10 -0.000001( 24) 8 -0.000015( 64) 7 -0.000018( 103) 0 26 H 10 0.000019( 25) 8 0.000018( 65) 7 -0.000034( 104) 0 27 H 10 -0.000032( 26) 8 -0.000007( 66) 7 -0.000042( 105) 0 28 H 11 0.000002( 27) 8 -0.000016( 67) 7 -0.000039( 106) 0 29 H 11 -0.000048( 28) 8 0.000002( 68) 7 -0.000004( 107) 0 30 H 11 -0.000028( 29) 8 0.000058( 69) 7 -0.000090( 108) 0 31 H 13 -0.000006( 30) 12 -0.000004( 70) 7 -0.000049( 109) 0 32 H 13 0.000022( 31) 12 -0.000039( 71) 7 -0.000044( 110) 0 33 H 13 0.000002( 32) 12 0.000004( 72) 7 -0.000070( 111) 0 34 H 14 0.000001( 33) 12 0.000022( 73) 7 0.000006( 112) 0 35 H 14 0.000000( 34) 12 -0.000038( 74) 7 0.000040( 113) 0 36 H 14 -0.000045( 35) 12 0.000112( 75) 7 -0.000015( 114) 0 37 H 15 -0.000002( 36) 12 -0.000062( 76) 7 0.000003( 115) 0 38 H 15 -0.000050( 37) 12 -0.000032( 77) 7 -0.000041( 116) 0 39 H 15 0.000011( 38) 12 0.000071( 78) 7 -0.000049( 117) 0 40 H 16 0.000053( 39) 3 -0.000013( 79) 2 -0.000145( 118) 0 41 H 16 -0.000045( 40) 3 0.000007( 80) 2 -0.000057( 119) 0 42 H 16 -0.000003( 41) 3 -0.000004( 81) 2 0.000101( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.001046791 RMS 0.000190292 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 14 out of a maximum of 130 on scan point 24 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 4 6 5 8 7 9 11 10 12 13 14 Trust test= 4.73D-01 RLast= 2.16D-01 DXMaxT set to 1.70D-01 Eigenvalues --- 0.00011 0.00251 0.00414 0.00451 0.00715 Eigenvalues --- 0.00772 0.01574 0.02883 0.03636 0.04206 Eigenvalues --- 0.05382 0.07443 0.07912 0.07966 0.08149 Eigenvalues --- 0.08231 0.08301 0.08408 0.08887 0.09029 Eigenvalues --- 0.09154 0.09335 0.09515 0.09991 0.10204 Eigenvalues --- 0.10912 0.11719 0.13000 0.13553 0.16385 Eigenvalues --- 0.17402 0.17801 0.18328 0.18541 0.18754 Eigenvalues --- 0.18969 0.19571 0.19931 0.20059 0.20263 Eigenvalues --- 0.20688 0.21822 0.22068 0.22997 0.23268 Eigenvalues --- 0.24296 0.24574 0.26946 0.28415 0.29485 Eigenvalues --- 0.29968 0.30218 0.30401 0.30751 0.31244 Eigenvalues --- 0.31686 0.31772 0.32060 0.32504 0.32727 Eigenvalues --- 0.33192 0.33332 0.33433 0.33733 0.33937 Eigenvalues --- 0.34121 0.34215 0.34798 0.35120 0.35190 Eigenvalues --- 0.35678 0.36398 0.36574 0.37455 0.37618 Eigenvalues --- 0.38190 0.38396 0.38414 0.38428 0.38469 Eigenvalues --- 0.38502 0.38529 0.38568 0.38628 0.38641 Eigenvalues --- 0.38702 0.38877 0.39140 0.39290 0.39426 Eigenvalues --- 0.39579 0.39920 0.40222 0.40626 0.40821 Eigenvalues --- 0.41177 0.41257 0.41305 0.41329 0.41608 Eigenvalues --- 0.43440 0.44868 0.46995 0.47282 0.49141 Eigenvalues --- 0.51173 0.51789 0.54065 0.56287 0.58159 Eigenvalues --- 0.61627 0.68699 0.74240 0.78226 0.83955 Eigenvalues --- 1.15575 2.15742 3.50403 24.157761000.00000 RFO step: Lambda=-8.85943669D-06. Quartic linear search produced a step of -0.07441. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57017 0.00010 0.00006 -0.00026 -0.00020 2.56997 r2 2.54899 0.00005 -0.00009 0.00032 0.00023 2.54922 r3 2.54125 0.00005 0.00009 -0.00043 -0.00033 2.54092 r4 2.57592 -0.00012 -0.00007 0.00026 0.00020 2.57611 r5 2.66041 -0.00006 -0.00007 0.00037 0.00030 2.66071 r6 2.81235 -0.00012 -0.00002 0.00009 0.00007 2.81241 r7 3.67551 -0.00007 0.00002 0.00009 0.00010 3.67562 r8 3.55887 -0.00011 0.00000 -0.00015 -0.00015 3.55872 r9 3.54907 0.00000 -0.00001 -0.00010 -0.00011 3.54896 r10 3.55724 0.00002 -0.00001 0.00009 0.00008 3.55732 r11 3.67126 0.00018 -0.00002 0.00006 0.00005 3.67130 r12 3.55053 -0.00004 0.00000 -0.00002 -0.00002 3.55052 r13 3.56250 0.00003 -0.00001 -0.00001 -0.00002 3.56248 r14 3.55875 -0.00002 -0.00001 -0.00010 -0.00010 3.55864 r15 2.82397 0.00000 0.00000 -0.00005 -0.00005 2.82393 r16 2.01758 0.00004 0.00001 -0.00002 -0.00001 2.01757 r17 2.02108 -0.00003 -0.00002 0.00012 0.00010 2.02117 r18 2.01968 0.00003 0.00002 -0.00007 -0.00005 2.01963 r19 2.01985 0.00003 0.00001 -0.00002 -0.00001 2.01983 r20 2.06481 0.00004 0.00001 0.00011 0.00011 2.06492 r21 2.05643 0.00000 0.00000 0.00004 0.00003 2.05646 r22 2.05573 0.00005 0.00000 -0.00004 -0.00003 2.05570 r23 2.05627 0.00000 0.00000 -0.00001 -0.00001 2.05626 r24 2.05695 0.00000 0.00000 0.00002 0.00002 2.05697 r25 2.05464 0.00002 0.00000 -0.00001 -0.00001 2.05463 r26 2.05263 -0.00003 0.00000 -0.00002 -0.00002 2.05262 r27 2.05756 0.00000 0.00000 0.00002 0.00002 2.05758 r28 2.05281 -0.00005 -0.00001 -0.00007 -0.00007 2.05273 r29 2.05422 -0.00003 0.00000 -0.00001 -0.00001 2.05420 r30 2.05699 -0.00001 0.00000 0.00001 0.00001 2.05700 r31 2.05055 0.00002 0.00001 0.00002 0.00003 2.05058 r32 2.05636 0.00000 0.00000 -0.00002 -0.00001 2.05634 r33 2.05641 0.00000 0.00000 0.00000 0.00000 2.05641 r34 2.05641 0.00000 0.00000 0.00001 0.00001 2.05642 r35 2.05411 -0.00004 0.00000 -0.00004 -0.00005 2.05406 r36 2.05565 0.00000 0.00000 -0.00003 -0.00003 2.05562 r37 2.05323 -0.00005 0.00000 0.00006 0.00006 2.05330 r38 2.05712 0.00001 0.00000 0.00002 0.00002 2.05715 r39 2.03674 0.00005 0.00003 -0.00008 -0.00005 2.03669 r40 2.04024 -0.00004 0.00001 -0.00012 -0.00011 2.04013 r41 2.03896 0.00000 -0.00004 0.00024 0.00020 2.03916 a1 2.12118 0.00035 0.00000 -0.00002 -0.00002 2.12116 a2 2.08651 0.00057 0.00000 0.00006 0.00006 2.08657 a3 2.11927 0.00012 0.00000 -0.00004 -0.00003 2.11924 a4 2.10376 0.00025 0.00001 -0.00003 -0.00002 2.10374 a5 2.13420 -0.00013 -0.00002 -0.00014 -0.00016 2.13404 a6 1.93564 -0.00105 -0.00020 0.00042 0.00022 1.93586 a7 1.86019 -0.00069 -0.00010 -0.00004 -0.00014 1.86005 a8 1.91121 0.00002 -0.00003 0.00035 0.00032 1.91154 a9 1.94997 0.00042 0.00006 0.00017 0.00023 1.95020 a10 1.97634 0.00030 0.00018 -0.00046 -0.00028 1.97606 a11 1.87411 0.00000 -0.00006 0.00033 0.00026 1.87438 a12 1.88633 0.00033 0.00001 -0.00012 -0.00011 1.88622 a13 1.96282 0.00042 0.00005 0.00050 0.00055 1.96336 a14 2.08609 0.00045 0.00036 -0.00156 -0.00120 2.08489 a15 2.07578 0.00006 0.00000 0.00008 0.00007 2.07586 a16 2.12823 -0.00003 -0.00006 0.00033 0.00027 2.12851 a17 2.03860 -0.00004 -0.00006 0.00019 0.00014 2.03874 a18 2.07659 0.00002 0.00003 -0.00013 -0.00010 2.07649 a19 1.87534 -0.00008 -0.00001 -0.00024 -0.00025 1.87509 a20 1.92425 0.00004 0.00005 -0.00021 -0.00016 1.92409 a21 1.96028 -0.00017 -0.00006 0.00024 0.00018 1.96046 a22 1.95184 -0.00003 0.00000 -0.00008 -0.00008 1.95177 a23 1.90488 -0.00001 0.00002 -0.00022 -0.00020 1.90468 a24 1.95673 0.00002 0.00001 0.00012 0.00012 1.95685 a25 1.97386 -0.00001 -0.00003 0.00000 -0.00003 1.97382 a26 1.89788 -0.00002 -0.00002 -0.00020 -0.00022 1.89766 a27 1.97784 0.00000 0.00000 0.00023 0.00023 1.97807 a28 1.96112 0.00006 0.00002 0.00005 0.00008 1.96120 a29 1.91264 0.00000 0.00001 -0.00038 -0.00037 1.91228 a30 1.97671 -0.00004 -0.00002 -0.00018 -0.00020 1.97652 a31 1.94742 0.00000 0.00000 0.00051 0.00051 1.94793 a32 1.91517 0.00002 0.00000 0.00005 0.00005 1.91522 a33 1.94874 -0.00004 -0.00003 -0.00034 -0.00037 1.94837 a34 1.97058 0.00011 0.00004 0.00035 0.00039 1.97097 a35 1.97328 -0.00006 0.00002 -0.00036 -0.00034 1.97293 a36 1.96790 -0.00003 -0.00004 -0.00023 -0.00027 1.96763 a37 1.90422 0.00007 0.00001 0.00043 0.00045 1.90467 a38 1.89964 -0.00001 0.00003 -0.00011 -0.00008 1.89956 a39 1.90578 0.00001 0.00003 -0.00038 -0.00035 1.90544 a40 1.90284 0.00000 -0.00006 0.00037 0.00032 1.90316 d1 0.00011 0.00024 -0.00001 0.00007 0.00006 0.00018 d2 0.00051 0.00014 0.00001 -0.00013 -0.00011 0.00039 d3 -0.00123 -0.00002 0.00002 0.00012 0.00014 -0.00109 d4 3.14213 -0.00008 -0.00003 -0.00007 -0.00010 3.14203 d6 5.18733 0.00044 0.00067 -0.00257 -0.00191 5.18542 d7 3.11750 0.00020 0.00065 -0.00233 -0.00167 3.11583 d8 0.97858 -0.00010 0.00059 -0.00300 -0.00240 0.97618 d10 2.59939 0.00007 -0.00004 0.00312 0.00308 2.60246 d11 0.55072 0.00021 -0.00002 0.00320 0.00318 0.55390 d12 4.72586 0.00019 -0.00010 0.00305 0.00295 4.72881 d13 3.16165 -0.00031 0.00037 -0.00701 -0.00664 3.15500 d14 3.14275 -0.00004 0.00006 -0.00087 -0.00080 3.14195 d15 3.13897 0.00000 -0.00002 0.00024 0.00023 3.13920 d16 3.14066 0.00006 0.00000 0.00014 0.00015 3.14080 d17 3.13976 0.00007 -0.00001 0.00055 0.00054 3.14029 d18 9.31155 0.00026 0.00007 -0.00106 -0.00099 9.31056 d19 3.17184 0.00000 -0.00011 -0.00247 -0.00258 3.16926 d20 1.08813 -0.00010 -0.00012 -0.00244 -0.00256 1.08557 d21 5.25024 0.00006 -0.00007 -0.00263 -0.00270 5.24754 d22 3.04338 -0.00002 -0.00018 -0.00369 -0.00387 3.03951 d23 0.97481 -0.00003 -0.00021 -0.00363 -0.00384 0.97097 d24 5.12274 -0.00004 -0.00019 -0.00385 -0.00404 5.11870 d25 3.08259 -0.00004 0.00005 -0.00090 -0.00086 3.08173 d26 1.00957 0.00000 0.00006 -0.00084 -0.00078 1.00879 d27 5.14149 -0.00009 0.00004 -0.00103 -0.00099 5.14050 d28 3.24812 -0.00005 -0.00023 0.00607 0.00584 3.25396 d29 1.15918 -0.00004 -0.00023 0.00647 0.00625 1.16542 d30 5.31483 -0.00007 -0.00022 0.00601 0.00579 5.32063 d31 3.01326 0.00001 0.00022 -0.00040 -0.00017 3.01309 d32 0.94184 0.00004 0.00024 -0.00013 0.00011 0.94195 d33 5.09805 -0.00001 0.00025 -0.00003 0.00022 5.09827 d34 1.09620 0.00000 -0.00036 0.00023 -0.00013 1.09608 d35 -1.04391 -0.00004 -0.00034 0.00023 -0.00011 -1.04402 d36 3.16634 -0.00005 -0.00033 0.00026 -0.00007 3.16628 d37 -2.92643 -0.00014 0.00934 -0.07429 -0.06495 -2.99139 d38 1.26299 -0.00006 0.00905 -0.07170 -0.06265 1.20034 d39 -0.84630 0.00010 0.00924 -0.07236 -0.06311 -0.90942 d5 11.25658 -0.00051 -0.00011 -0.00093 -0.00104 11.25554 d9 7.33038 0.00059 0.00000 0.00000 0.00000 7.33038 Item Value Threshold Converged? Maximum Force 0.001047 0.002500 YES RMS Force 0.000183 0.001667 YES Maximum Displacement 0.064954 0.010000 NO RMS Displacement 0.010163 0.006667 NO Predicted change in Energy=-4.334711D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.359968( 1) 3 3 N 2 1.348991( 2) 1 121.533( 42) 4 4 C 3 1.344596( 3) 2 119.551( 43) 1 0.010( 82) 0 5 5 C 4 1.363221( 4) 3 121.423( 44) 2 0.023( 83) 0 6 6 C 1 1.407984( 5) 2 120.536( 45) 3 -0.062( 84) 0 7 7 C 6 1.488265( 6) 1 122.272( 46) 2 180.025( 85) 0 8 8 Si 7 1.945054( 7) 6 110.917( 47) 1 644.895( 86) 0 9 9 C 8 1.883192( 8) 7 106.573( 48) 6 297.103( 87) 0 10 10 C 8 1.878031( 9) 7 109.523( 49) 6 178.524( 88) 0 11 11 C 8 1.882453( 10) 7 111.738( 50) 6 55.931( 89) 0 12 12 Si 7 1.942770( 11) 6 113.220( 51) 1 420.000( 90) 0 13 13 C 12 1.878852( 12) 7 107.394( 52) 6 149.110( 91) 0 14 14 C 12 1.885182( 13) 7 108.073( 53) 6 31.736( 92) 0 15 15 C 12 1.883152( 14) 7 112.492( 54) 6 270.941( 93) 0 16 16 C 3 1.494358( 15) 2 119.455( 55) 1 180.768( 94) 0 17 17 H 1 1.067650( 16) 2 118.938( 56) 3 180.021( 95) 0 18 18 H 2 1.069558( 17) 1 121.954( 57) 6 179.863( 96) 0 19 19 H 4 1.068742( 18) 3 116.811( 58) 2 179.955( 97) 0 20 20 H 5 1.068849( 19) 4 118.974( 59) 3 179.926( 98) 0 21 21 H 7 1.092710( 20) 6 107.435( 60) 1 533.456( 99) 0 22 22 H 9 1.088234( 21) 8 110.242( 61) 7 181.585(100) 0 23 23 H 9 1.087828( 22) 8 112.326( 62) 7 62.198(101) 0 24 24 H 9 1.088125( 23) 8 111.828( 63) 7 300.662(102) 0 25 25 H 10 1.088502( 24) 8 109.130( 64) 7 174.151(103) 0 26 26 H 10 1.087264( 25) 8 112.119( 65) 7 55.633(104) 0 27 27 H 10 1.086198( 26) 8 113.092( 66) 7 293.280(105) 0 28 28 H 11 1.088824( 27) 8 108.728( 67) 7 176.570(106) 0 29 29 H 11 1.086260( 28) 8 113.335( 68) 7 57.800(107) 0 30 30 H 11 1.087037( 29) 8 112.368( 69) 7 294.529(108) 0 31 31 H 13 1.088517( 30) 12 109.565( 70) 7 186.438(109) 0 32 32 H 13 1.085122( 31) 12 113.246( 71) 7 66.774(110) 0 33 33 H 13 1.088170( 32) 12 111.608( 72) 7 304.849(111) 0 34 34 H 14 1.088206( 33) 12 109.734( 73) 7 172.637(112) 0 35 35 H 14 1.088211( 34) 12 111.633( 74) 7 53.970(113) 0 36 36 H 14 1.086962( 35) 12 112.928( 75) 7 292.110(114) 0 37 37 H 15 1.087787( 36) 12 113.041( 76) 7 62.801(115) 0 38 38 H 15 1.086558( 37) 12 112.737( 77) 7 -59.818(116) 0 39 39 H 15 1.088594( 38) 12 109.130( 78) 7 181.414(117) 0 40 40 H 16 1.077770( 39) 3 108.837( 79) 2 -171.394(118) 0 41 41 H 16 1.079588( 40) 3 109.173( 80) 2 68.775(119) 0 42 42 H 16 1.079077( 41) 3 109.043( 81) 2 -52.106(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.359968 3 7 0 1.149794 0.000000 2.065482 4 6 0 2.326766 0.000207 1.415347 5 6 0 2.386418 0.000875 0.053432 6 6 0 1.212717 0.001318 -0.715358 7 6 0 1.257802 0.001918 -2.202940 8 14 0 0.813553 -1.754028 -2.911832 9 6 0 2.144826 -2.934731 -2.295339 10 6 0 0.838002 -1.697642 -4.788858 11 6 0 -0.862432 -2.350719 -2.296475 12 14 0 0.387380 1.547669 -2.995009 13 6 0 1.278588 1.930950 -4.604024 14 6 0 0.597766 3.004632 -1.817338 15 6 0 -1.446977 1.259490 -3.308615 16 6 0 1.095675 -0.017449 3.558757 17 1 0 -0.934348 0.000335 -0.516595 18 1 0 -0.907486 0.001187 1.926026 19 1 0 3.209930 0.000952 2.017204 20 1 0 3.343248 0.002231 -0.422922 21 1 0 2.302859 0.121742 -2.498767 22 1 0 1.968501 -3.936307 -2.682646 23 1 0 2.160857 -3.009151 -1.210178 24 1 0 3.137038 -2.633526 -2.625198 25 1 0 0.691553 -2.703645 -5.177892 26 1 0 1.789334 -1.340235 -5.175344 27 1 0 0.051751 -1.075479 -5.206650 28 1 0 -1.088653 -3.305325 -2.768796 29 1 0 -1.676609 -1.675046 -2.542529 30 1 0 -0.871987 -2.521966 -1.223053 31 1 0 0.893634 2.859506 -5.021711 32 1 0 1.150407 1.161547 -5.358398 33 1 0 2.346452 2.069711 -4.447423 34 1 0 0.235161 3.914971 -2.290616 35 1 0 1.643471 3.168454 -1.564620 36 1 0 0.044002 2.882909 -0.889968 37 1 0 -2.012159 1.082120 -2.396261 38 1 0 -1.632213 0.427042 -3.981909 39 1 0 -1.873006 2.146592 -3.774004 40 1 0 2.089876 0.137767 3.944840 41 1 0 0.720581 -0.974467 3.888805 42 1 0 0.451201 0.779184 3.897042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359968 0.000000 3 N 2.363946 1.348991 0.000000 4 C 2.723426 2.327425 1.344596 0.000000 5 C 2.387017 2.720667 2.361691 1.363221 0.000000 6 C 1.407984 2.403676 2.781552 2.404374 1.403073 7 C 2.536733 3.778410 4.269789 3.772889 2.522893 8 Si 3.495319 4.689004 5.288037 4.908323 3.787662 9 C 4.299012 5.155016 5.349719 4.734570 3.767343 10 C 5.149504 6.433684 7.068322 6.602368 5.360067 11 C 3.397567 4.431618 5.348046 5.429130 4.648342 12 Si 3.393438 4.638013 5.346506 5.060346 3.960015 13 C 5.153678 6.397855 6.944600 6.407751 5.161819 14 C 3.562001 4.413662 4.940530 4.739859 3.965049 15 C 3.824525 5.047348 6.100037 6.175982 5.251894 16 C 3.723649 2.456722 1.494358 2.471863 3.735460 17 H 1.067650 2.096305 3.318248 3.790418 3.369335 18 H 2.129110 1.069558 2.062002 3.274322 3.788986 19 H 3.791143 3.276524 2.060701 1.068742 2.129453 20 H 3.369893 3.788933 3.317137 2.100589 1.068849 21 H 3.400267 4.495310 4.709219 3.916073 2.556425 22 H 5.154232 5.975972 6.221697 5.693685 4.812710 23 H 3.897284 4.508874 4.561489 3.997142 3.272284 24 H 4.864991 5.714719 5.734725 4.890715 3.831260 25 H 5.882050 7.108555 7.745073 7.311330 6.128111 26 H 5.637564 6.907115 7.391535 6.747060 5.430946 27 H 5.316816 6.654307 7.432782 7.084041 5.854713 28 H 4.447086 5.399725 6.269455 6.332352 5.565254 29 H 3.475810 4.565773 5.659338 5.873523 5.104500 30 H 2.935393 3.713849 4.611114 4.853301 4.314087 31 H 5.847473 7.049907 7.646613 7.187849 6.013090 32 H 5.602237 6.914410 7.514199 6.972529 5.671225 33 H 5.437749 6.596615 6.937840 6.217339 4.953723 34 H 4.541941 5.358084 5.927828 5.782245 5.044068 35 H 3.897196 4.614468 4.843600 4.402827 3.633679 36 H 3.017473 3.657227 4.274181 4.339984 3.831845 37 H 3.310866 4.396478 5.574592 5.875812 5.149521 38 H 4.324591 5.601976 6.670297 6.707166 5.710954 39 H 4.728543 5.871429 6.916992 7.012448 6.115232 40 H 4.466355 3.326879 2.105877 2.544282 3.905091 41 H 4.073282 2.804254 2.111473 3.106093 4.293762 42 H 3.999706 2.692110 2.109449 3.206768 4.373120 6 7 8 9 10 6 C 0.000000 7 C 1.488265 0.000000 8 Si 2.839907 1.945054 0.000000 9 C 3.462015 3.069081 1.883192 0.000000 10 C 4.429478 3.122772 1.878031 3.075030 0.000000 11 C 3.512584 3.168445 1.882453 3.063441 3.087063 12 Si 2.875620 1.942770 3.330127 4.865189 3.735371 13 C 4.341606 3.080065 4.081523 5.454836 3.659912 14 C 3.257671 3.098487 4.887671 6.156127 5.567676 15 C 3.921983 3.181169 3.787971 5.614202 4.019561 16 C 4.275759 5.764011 6.705508 6.624327 8.518927 17 H 2.156245 2.765734 3.445303 4.610841 4.927127 18 H 3.387059 4.662278 5.426567 5.979644 7.142997 19 H 3.384635 4.649776 5.754822 5.324538 7.404980 20 H 2.150508 2.741815 3.959606 3.683464 5.312930 21 H 2.093671 1.092710 2.430467 3.067309 3.271159 22 H 4.466131 4.030488 2.479672 1.088234 3.275023 23 H 3.194798 3.296607 2.507227 1.087828 4.034470 24 H 3.780596 3.264260 2.500852 1.088125 3.292852 25 H 5.244296 4.060917 2.460017 3.236436 1.088502 26 H 4.692944 3.304404 2.499371 3.311075 1.087264 27 H 4.762251 3.411395 2.511366 4.038998 1.086198 28 H 4.521813 4.094375 2.458733 3.288904 3.221381 29 H 3.807487 3.396808 2.518637 4.031287 3.371909 30 H 3.312205 3.444731 2.506541 3.228209 4.039620 31 H 5.178391 4.030372 5.073727 6.524704 4.563432 32 H 4.786213 3.363509 3.820960 5.210633 2.932053 33 H 4.414965 3.240159 4.396454 5.451289 4.072462 34 H 4.330559 4.045425 5.732190 7.110925 6.173010 35 H 3.307197 3.253175 5.170549 6.167185 5.892655 36 H 3.114474 3.390769 5.116769 6.342985 6.067390 37 H 3.793862 3.449182 4.036607 5.781505 4.644890 38 H 4.352611 3.420183 3.447304 5.330296 3.356696 39 H 4.845534 4.107290 4.814123 6.644492 4.812237 40 H 4.743993 6.205320 7.226468 6.955796 9.011847 41 H 4.732090 6.192842 6.845804 6.641894 8.708536 42 H 4.739116 6.201978 7.273874 7.416679 9.040417 11 12 13 14 15 11 C 0.000000 12 Si 4.153000 0.000000 13 C 5.314267 1.878852 0.000000 14 C 5.571493 1.885182 3.062994 0.000000 15 C 3.794698 1.883152 3.091544 3.074150 0.000000 16 C 6.600157 6.775185 8.394088 6.187349 7.433469 17 H 2.949678 3.206828 5.033035 3.614569 3.105421 18 H 4.833529 5.318352 7.151535 5.029835 5.410716 19 H 6.381403 5.956627 7.162097 5.527133 7.185753 20 H 5.170524 4.212027 5.046226 4.300753 5.731857 21 H 4.021573 2.438972 2.958796 3.418002 4.001449 22 H 3.267629 5.715900 6.212276 7.127714 6.249291 23 H 3.279306 5.205329 6.058150 6.243194 5.970025 24 H 4.022910 5.017945 5.310747 6.236134 6.052754 25 H 3.292718 4.788650 4.706740 6.624692 4.875853 26 H 4.042379 3.880634 3.359749 5.619066 4.551588 27 H 3.306219 3.447449 3.302559 5.332248 3.361667 28 H 1.088824 5.077539 6.032451 6.600367 4.610569 29 H 1.086260 3.853659 5.097662 5.253387 3.041566 30 H 1.087037 4.613866 5.990358 5.749490 4.356558 31 H 6.136540 2.466724 1.088517 3.221274 3.312583 32 H 5.075718 2.513346 1.085122 4.030072 3.310228 33 H 5.870581 2.493992 1.088170 3.293831 4.042703 34 H 6.361102 2.474563 3.221325 1.088206 3.304162 35 H 6.105443 2.500145 3.301899 1.088211 4.029458 36 H 5.494610 2.516341 4.027982 1.086962 3.272363 37 H 3.621631 2.516550 4.052621 3.292857 1.087787 38 H 3.339043 2.511680 3.334895 4.037591 1.086558 39 H 4.840471 2.464729 3.266187 3.266418 1.088594 40 H 7.339121 7.283393 8.772501 6.606663 8.147404 41 H 6.531285 7.338876 8.993385 6.957613 7.841666 42 H 7.062689 6.935057 8.618542 6.134187 7.466945 16 17 18 19 20 16 C 0.000000 17 H 4.552999 0.000000 18 H 2.584340 2.442768 0.000000 19 H 2.616639 4.857486 4.118425 0.000000 20 H 4.572280 4.278622 4.856573 2.443765 0.000000 21 H 6.178209 3.797796 5.468056 4.607750 2.325043 22 H 7.421213 5.349342 6.709324 6.255537 4.744299 23 H 5.729541 4.372454 5.320962 4.536217 3.329601 24 H 7.018001 5.287685 6.634269 5.338322 3.440895 25 H 9.149208 5.628744 7.767799 8.088663 6.079720 26 H 8.860894 5.560532 7.713734 7.453162 5.177102 27 H 8.890533 4.911862 7.276978 7.957189 5.905884 28 H 7.457838 4.002950 5.745189 7.232916 6.007063 29 H 6.903542 2.731715 4.834180 6.890457 5.701313 30 H 5.745434 2.620110 4.035376 5.790201 4.977950 31 H 9.052189 5.640253 7.725611 7.942473 5.942516 32 H 8.994926 5.397933 7.657950 7.745200 5.523721 33 H 8.367772 5.522444 7.449011 6.842277 4.633000 34 H 7.100675 4.454131 5.865443 6.536521 5.334606 35 H 6.057975 4.216692 5.359438 5.031533 3.770635 36 H 5.413802 3.066889 4.139985 5.174981 4.404709 37 H 6.806609 2.421793 4.590303 6.922269 5.808667 38 H 8.031226 3.560547 5.967435 7.721221 6.132053 39 H 8.201557 4.012258 6.166469 7.998631 6.560286 40 H 1.077770 5.391588 3.616413 2.233611 4.546059 41 H 1.079588 4.805890 2.730386 3.263616 5.140361 42 H 1.079077 4.691113 2.517184 3.427831 5.256395 21 22 23 24 25 21 H 0.000000 22 H 4.075950 0.000000 23 H 3.388674 1.750652 0.000000 24 H 2.881552 1.751005 1.759632 0.000000 25 H 4.213886 3.062075 4.242045 3.535755 0.000000 26 H 3.092758 3.603503 4.318084 3.161037 1.750433 27 H 3.719335 4.269527 4.915200 4.313977 1.749599 28 H 4.829085 3.122779 3.616120 4.281168 3.055307 29 H 4.366524 4.291825 4.275645 4.908841 3.689356 30 H 4.323920 3.492727 3.071751 4.248616 4.256573 31 H 3.980768 7.267024 7.111594 6.399183 5.569011 32 H 3.253741 5.815243 5.968539 5.081306 3.896516 33 H 2.755675 6.271327 6.025698 5.105485 5.104626 34 H 4.325192 8.049890 7.267676 7.170471 7.235381 35 H 3.254209 7.199532 6.209358 6.084287 6.960132 36 H 3.913401 7.308837 6.268969 6.558121 7.072142 37 H 4.421788 6.411886 5.963166 6.353949 5.420290 38 H 4.216362 5.804485 5.820420 5.826963 4.078169 39 H 4.812909 7.276669 7.030429 7.019247 5.663273 40 H 6.447145 7.780513 6.040061 7.207081 9.656768 41 H 6.671308 7.315311 5.675735 7.143107 9.230163 42 H 6.690832 8.235919 6.584687 7.835811 9.723287 26 27 28 29 30 26 H 0.000000 27 H 1.757916 0.000000 28 H 4.235075 3.495121 0.000000 29 H 4.365383 3.231756 1.747770 0.000000 30 H 4.909146 4.337586 1.746401 1.762302 0.000000 31 H 4.296942 4.028285 6.856401 5.771885 6.819638 32 H 2.588562 2.496870 5.627822 4.895651 5.895712 33 H 3.531003 3.966649 6.596117 5.816945 6.468262 34 H 6.193085 5.782861 7.356210 5.913258 6.618129 35 H 5.778138 5.814544 7.129121 5.953044 6.230978 36 H 6.264628 5.856845 6.565603 5.144552 5.492054 37 H 5.295512 4.100396 4.499036 2.781358 3.958010 38 H 4.031691 2.567742 3.962028 2.548050 4.109243 39 H 5.247328 4.017326 5.599023 4.019953 5.413393 40 H 9.244056 9.453871 8.187236 7.717426 6.523338 41 H 9.134266 9.120572 7.282162 6.899232 5.573341 42 H 9.412265 9.299277 7.967921 7.212413 6.234084 31 32 33 34 35 31 H 0.000000 32 H 1.749959 0.000000 33 H 1.750504 1.756463 0.000000 34 H 3.001078 4.222594 3.537563 0.000000 35 H 3.550941 4.320132 3.164170 1.751484 0.000000 36 H 4.218260 4.914680 4.314864 1.750289 1.759259 37 H 4.300665 4.333865 4.917326 3.617548 4.290460 38 H 3.657592 3.190172 4.329532 4.302698 4.908028 39 H 3.117582 3.552695 4.273550 3.126016 4.276820 40 H 9.446581 9.406432 8.615585 7.522510 6.303847 41 H 9.701886 9.500425 9.022371 7.894776 6.910526 42 H 9.168841 9.289686 8.653759 6.940242 6.079463 36 37 38 39 40 36 H 0.000000 37 H 3.120826 0.000000 38 H 4.289647 1.757204 0.000000 39 H 3.540444 1.746608 1.748731 0.000000 40 H 5.924253 7.611048 8.761905 8.906198 0.000000 41 H 6.178494 7.155381 8.333547 8.671006 1.764986 42 H 5.244706 6.765026 8.157358 8.131218 1.760385 41 42 41 H 0.000000 42 H 1.774239 0.000000 Interatomic angles: C1-C2-N3=121.5333 C2-N3-C4=119.5514 N3-C4-C5=121.4233 C2-C1-C6=120.5355 C1-C6-C7=122.2715 C6-C7-Si8=110.9166 C7-Si8-C9=106.5732 C7-Si8-C10=109.523 C9-Si8-C10=109.6828 C7-Si8-C11=111.7383 C9-Si8-C11=108.8833 C10-Si8-C11=110.3543 C6-C7-Si12=113.22 Si8-C7-Si12=117.8635 C7-Si12-C13=107.3939 C7-Si12-C14=108.0726 C13-Si12-C14=108.9284 C7-Si12-C15=112.4924 C13-Si12-C15=110.5269 C14-Si12-C15=109.3301 C2-N3-C16=119.4555 C4-N3-C16=120.9887 C2-C1-H17=118.9379 C6-C1-H17=120.5265 C1-C2-H18=121.9545 N3-C2-H18=116.5122 N3-C4-H19=116.8111 C5-C4-H19=121.7656 C4-C5-H20=118.9742 C6-C7-H21=107.4348 Si8-C7-H21=102.6366 Si12-C7-H21=103.3482 Si8-C9-H22=110.2422 Si8-C9-H23=112.3258 H22-C9-H23=107.1249 Si8-C9-H24=111.828 H22-C9-H24=107.135 H23-C9-H24=107.9327 Si8-C10-H25=109.13 Si8-C10-H26=112.1193 H25-C10-H26=107.1265 Si8-C10-H27=113.0918 H25-C10-H27=107.1286 H26-C10-H27=107.9594 Si8-C11-H28=108.7282 Si8-C11-H29=113.3349 H28-C11-H29=106.9392 Si8-C11-H30=112.3682 H28-C11-H30=106.763 H29-C11-H30=108.3656 Si12-C13-H31=109.5654 Si12-C13-H32=113.246 H31-C13-H32=107.2363 Si12-C13-H33=111.608 H31-C13-H33=107.0672 H32-C13-H33=107.8415 Si12-C14-H34=109.7338 Si12-C14-H35=111.6332 H34-C14-H35=107.1733 Si12-C14-H36=112.9281 H34-C14-H36=107.1564 H35-C14-H36=107.9558 Si12-C15-H37=113.0407 Si12-C15-H38=112.7367 H37-C15-H38=107.8318 Si12-C15-H39=109.1296 H37-C15-H39=106.7445 H38-C15-H39=107.0194 N3-C16-H40=108.8368 N3-C16-H41=109.1734 H40-C16-H41=109.7948 N3-C16-H42=109.043 H40-C16-H42=109.4093 H41-C16-H42=110.5539 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.391989 -0.206043 0.928340 2 6 0 -2.741604 -0.223650 1.094893 3 7 0 -3.583203 -0.061572 0.053154 4 6 0 -3.082817 0.121900 -1.181305 5 6 0 -1.738611 0.147754 -1.406725 6 6 0 -0.831280 -0.017503 -0.349345 7 6 0 0.639429 0.007876 -0.575853 8 14 0 1.407296 1.687123 0.035492 9 6 0 0.638248 3.044817 -1.018853 10 6 0 3.266713 1.659312 -0.226794 11 6 0 1.006115 2.019578 1.844403 12 14 0 1.524000 -1.639867 -0.049709 13 6 0 3.009004 -1.865304 -1.178436 14 6 0 0.321349 -3.064382 -0.329527 15 6 0 2.062488 -1.624014 1.754741 16 6 0 -5.058357 -0.071711 0.291740 17 1 0 -0.764379 -0.338817 1.781776 18 1 0 -3.191716 -0.367283 2.054436 19 1 0 -3.788749 0.244880 -1.974240 20 1 0 -1.383607 0.295059 -2.404077 21 1 0 0.803771 0.048845 -1.655356 22 1 0 1.049841 4.013900 -0.743679 23 1 0 -0.440214 3.106738 -0.890568 24 1 0 0.841860 2.899013 -2.077767 25 1 0 3.676371 2.637243 0.019515 26 1 0 3.531241 1.452584 -1.260928 27 1 0 3.774612 0.932470 0.400553 28 1 0 1.507954 2.935890 2.151105 29 1 0 1.346723 1.233445 2.512191 30 1 0 -0.057012 2.173582 2.010816 31 1 0 3.465733 -2.835344 -0.990580 32 1 0 3.777663 -1.113865 -1.030133 33 1 0 2.721452 -1.845522 -2.227739 34 1 0 0.830597 -4.012363 -0.167686 35 1 0 -0.059002 -3.073924 -1.349058 36 1 0 -0.530161 -3.038492 0.345565 37 1 0 1.227593 -1.544608 2.447507 38 1 0 2.758052 -0.819783 1.978372 39 1 0 2.571838 -2.558564 1.983249 40 1 0 -5.564673 -0.082138 -0.659640 41 1 0 -5.334451 0.814430 0.843137 42 1 0 -5.319188 -0.959741 0.846516 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5597677 0.3059559 0.2454978 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1428.2285606223 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.68117188 A.U. after 10 cycles Convg = 0.7470D-08 -V/T = 2.0050 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000031945 -0.000185433 -0.000050700 2 6 0.000042665 -0.000038813 0.000018008 3 7 -0.000194375 -0.000100191 -0.000010561 4 6 0.000040293 0.000025739 -0.000030093 5 6 0.000026498 0.000053556 0.000084123 6 6 0.000135616 -0.000268287 -0.000068065 7 6 -0.000191076 0.000486912 -0.000080277 8 14 -0.000077509 -0.000048963 0.000207848 9 6 -0.000039994 0.000031643 0.000022970 10 6 0.000038411 -0.000013706 -0.000005223 11 6 0.000002772 -0.000022194 -0.000011141 12 14 0.000054108 0.000010987 -0.000115888 13 6 -0.000011162 0.000002189 0.000009838 14 6 0.000001371 0.000011299 0.000003178 15 6 -0.000011446 0.000032031 -0.000024310 16 6 0.000109465 0.000066108 0.000013399 17 1 -0.000024295 -0.000007081 -0.000044726 18 1 0.000012348 0.000004896 -0.000027696 19 1 0.000009150 -0.000017705 0.000014394 20 1 0.000022425 -0.000032531 -0.000026547 21 1 0.000032200 -0.000158206 0.000020225 22 1 0.000029211 -0.000001859 0.000009347 23 1 -0.000029336 0.000091016 0.000065267 24 1 0.000006847 0.000024731 0.000023399 25 1 0.000003929 0.000002743 0.000002629 26 1 -0.000000903 0.000012972 -0.000010542 27 1 0.000000619 -0.000013556 0.000006979 28 1 -0.000006755 0.000012554 -0.000018114 29 1 -0.000001744 0.000017882 -0.000006821 30 1 0.000000990 -0.000029914 -0.000025864 31 1 -0.000022577 -0.000020792 -0.000017859 32 1 0.000022284 -0.000020422 0.000016198 33 1 -0.000001606 0.000026991 0.000001484 34 1 -0.000010316 -0.000003320 0.000009174 35 1 0.000010014 0.000012815 -0.000016595 36 1 0.000011747 0.000039148 -0.000016872 37 1 -0.000017628 -0.000018706 -0.000003764 38 1 0.000005731 0.000025757 0.000041458 39 1 -0.000001898 0.000007981 0.000029881 40 1 0.000024171 -0.000034227 -0.000001894 41 1 -0.000012773 0.000048099 -0.000010267 42 1 -0.000019417 -0.000012143 0.000024022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000486912 RMS 0.000071128 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000047( 1) 3 N 2 0.000034( 2) 1 0.000136( 42) 4 C 3 0.000066( 3) 2 0.000332( 43) 1 0.000058( 82) 0 5 C 4 -0.000055( 4) 3 0.000105( 44) 2 0.000049( 83) 0 6 C 1 -0.000083( 5) 2 0.000070( 45) 3 -0.000104( 84) 0 7 C 6 -0.000123( 6) 1 -0.000090( 46) 2 -0.000086( 85) 0 8 Si 7 -0.000135( 7) 6 -0.001072( 47) 1 -0.000196( 86) 0 9 C 8 -0.000075( 8) 7 -0.000749( 48) 6 0.000427( 87) 0 10 C 8 0.000006( 9) 7 0.000013( 49) 6 0.000104( 88) 0 11 C 8 -0.000009( 10) 7 0.000199( 50) 6 0.000136( 89) 0 12 Si 7 0.000106( 11) 6 0.000332( 51) 1 0.000283( 90) 0 13 C 12 -0.000017( 12) 7 -0.000021( 52) 6 0.000004( 91) 0 14 C 12 0.000035( 13) 7 0.000191( 53) 6 0.000191( 92) 0 15 C 12 0.000010( 14) 7 0.000108( 54) 6 0.000170( 93) 0 16 C 3 0.000021( 15) 2 0.000312( 55) 1 -0.000161( 94) 0 17 H 1 0.000043( 16) 2 0.000055( 56) 3 -0.000013( 95) 0 18 H 2 -0.000025( 17) 1 -0.000034( 57) 6 -0.000008( 96) 0 19 H 4 0.000016( 18) 3 -0.000014( 58) 2 0.000032( 97) 0 20 H 5 0.000032( 19) 4 0.000028( 59) 3 0.000058( 98) 0 21 H 7 0.000008( 20) 6 -0.000047( 60) 1 0.000317( 99) 0 22 H 9 -0.000006( 21) 8 0.000059( 61) 7 0.000016( 100) 0 23 H 9 0.000058( 22) 8 -0.000175( 62) 7 -0.000100( 101) 0 24 H 9 0.000006( 23) 8 -0.000012( 63) 7 0.000064( 102) 0 25 H 10 -0.000004( 24) 8 -0.000003( 64) 7 -0.000007( 103) 0 26 H 10 0.000007( 25) 8 0.000018( 65) 7 -0.000023( 104) 0 27 H 10 -0.000011( 26) 8 -0.000007( 66) 7 -0.000019( 105) 0 28 H 11 -0.000002( 27) 8 -0.000007( 67) 7 -0.000044( 106) 0 29 H 11 0.000014( 28) 8 -0.000027( 68) 7 -0.000005( 107) 0 30 H 11 -0.000021( 29) 8 0.000018( 69) 7 -0.000062( 108) 0 31 H 13 -0.000003( 30) 12 0.000003( 70) 7 -0.000069( 109) 0 32 H 13 0.000001( 31) 12 -0.000017( 71) 7 -0.000063( 110) 0 33 H 13 0.000002( 32) 12 0.000006( 72) 7 -0.000051( 111) 0 34 H 14 -0.000003( 33) 12 0.000007( 73) 7 0.000026( 112) 0 35 H 14 0.000008( 34) 12 -0.000005( 74) 7 0.000042( 113) 0 36 H 14 -0.000025( 35) 12 0.000068( 75) 7 -0.000029( 114) 0 37 H 15 0.000009( 36) 12 0.000038( 76) 7 -0.000030( 115) 0 38 H 15 -0.000046( 37) 12 0.000003( 77) 7 0.000031( 116) 0 39 H 15 -0.000006( 38) 12 -0.000006( 78) 7 -0.000059( 117) 0 40 H 16 0.000017( 39) 3 -0.000017( 79) 2 -0.000072( 118) 0 41 H 16 -0.000041( 40) 3 0.000007( 80) 2 -0.000057( 119) 0 42 H 16 0.000010( 41) 3 0.000046( 81) 2 0.000042( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.001071535 RMS 0.000155318 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 15 out of a maximum of 130 on scan point 24 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 6 8 7 9 11 10 12 13 14 15 Trust test= 1.60D+00 RLast= 1.11D-01 DXMaxT set to 2.40D-01 Eigenvalues --- 0.00005 0.00254 0.00413 0.00450 0.00715 Eigenvalues --- 0.00771 0.01573 0.02883 0.03635 0.04206 Eigenvalues --- 0.05377 0.07443 0.07913 0.07966 0.08149 Eigenvalues --- 0.08231 0.08301 0.08408 0.08887 0.09030 Eigenvalues --- 0.09154 0.09336 0.09515 0.09991 0.10205 Eigenvalues --- 0.10909 0.11718 0.12999 0.13553 0.16385 Eigenvalues --- 0.17401 0.17801 0.18327 0.18540 0.18754 Eigenvalues --- 0.18969 0.19571 0.19931 0.20059 0.20263 Eigenvalues --- 0.20688 0.21822 0.22068 0.22997 0.23267 Eigenvalues --- 0.24296 0.24573 0.26946 0.28415 0.29485 Eigenvalues --- 0.29968 0.30218 0.30400 0.30751 0.31244 Eigenvalues --- 0.31686 0.31772 0.32060 0.32504 0.32727 Eigenvalues --- 0.33192 0.33332 0.33433 0.33733 0.33937 Eigenvalues --- 0.34121 0.34215 0.34798 0.35120 0.35189 Eigenvalues --- 0.35678 0.36398 0.36574 0.37455 0.37618 Eigenvalues --- 0.38190 0.38396 0.38414 0.38428 0.38469 Eigenvalues --- 0.38502 0.38529 0.38568 0.38628 0.38641 Eigenvalues --- 0.38702 0.38877 0.39140 0.39290 0.39426 Eigenvalues --- 0.39579 0.39920 0.40222 0.40626 0.40821 Eigenvalues --- 0.41177 0.41257 0.41305 0.41329 0.41608 Eigenvalues --- 0.43439 0.44869 0.46995 0.47282 0.49141 Eigenvalues --- 0.51173 0.51789 0.54065 0.56287 0.58157 Eigenvalues --- 0.61627 0.68696 0.74240 0.78215 0.83955 Eigenvalues --- 1.15572 2.15742 3.50403 24.157761000.00000 RFO step: Lambda=-1.37766006D-05. Quartic linear search produced a step of 1.25283. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.56997 0.00005 -0.00025 -0.00053 -0.00078 2.56918 r2 2.54922 0.00003 0.00029 0.00075 0.00104 2.55026 r3 2.54092 0.00007 -0.00042 -0.00072 -0.00113 2.53978 r4 2.57611 -0.00006 0.00025 0.00055 0.00080 2.57691 r5 2.66071 -0.00008 0.00037 0.00059 0.00096 2.66167 r6 2.81241 -0.00012 0.00008 -0.00009 -0.00001 2.81241 r7 3.67562 -0.00014 0.00013 0.00001 0.00014 3.67576 r8 3.55872 -0.00008 -0.00019 0.00020 0.00001 3.55872 r9 3.54896 0.00001 -0.00013 0.00029 0.00016 3.54912 r10 3.55732 -0.00001 0.00010 -0.00018 -0.00008 3.55724 r11 3.67130 0.00011 0.00006 -0.00002 0.00004 3.67134 r12 3.55052 -0.00002 -0.00002 0.00006 0.00004 3.55055 r13 3.56248 0.00003 -0.00003 0.00008 0.00005 3.56253 r14 3.55864 0.00001 -0.00013 0.00028 0.00015 3.55879 r15 2.82393 0.00002 -0.00006 0.00007 0.00001 2.82394 r16 2.01757 0.00004 -0.00001 0.00003 0.00001 2.01758 r17 2.02117 -0.00003 0.00012 0.00015 0.00027 2.02144 r18 2.01963 0.00002 -0.00006 -0.00019 -0.00025 2.01938 r19 2.01983 0.00003 -0.00002 -0.00003 -0.00004 2.01979 r20 2.06492 0.00001 0.00014 -0.00034 -0.00019 2.06473 r21 2.05646 -0.00001 0.00004 -0.00005 -0.00001 2.05646 r22 2.05570 0.00006 -0.00004 0.00009 0.00005 2.05574 r23 2.05626 0.00001 -0.00001 0.00000 -0.00001 2.05625 r24 2.05697 0.00000 0.00002 -0.00003 0.00000 2.05697 r25 2.05463 0.00001 -0.00001 0.00001 0.00000 2.05463 r26 2.05262 -0.00001 -0.00002 0.00004 0.00002 2.05264 r27 2.05758 0.00000 0.00002 -0.00004 -0.00001 2.05757 r28 2.05273 0.00001 -0.00009 0.00016 0.00006 2.05280 r29 2.05420 -0.00002 -0.00002 0.00002 0.00000 2.05421 r30 2.05700 0.00000 0.00001 -0.00003 -0.00003 2.05697 r31 2.05058 0.00000 0.00004 -0.00013 -0.00010 2.05049 r32 2.05634 0.00000 -0.00002 0.00006 0.00004 2.05639 r33 2.05641 0.00000 0.00000 0.00002 0.00002 2.05643 r34 2.05642 0.00001 0.00002 -0.00002 0.00000 2.05642 r35 2.05406 -0.00002 -0.00006 0.00006 0.00000 2.05406 r36 2.05562 0.00001 -0.00004 0.00009 0.00005 2.05567 r37 2.05330 -0.00005 0.00008 -0.00018 -0.00010 2.05319 r38 2.05715 -0.00001 0.00003 -0.00009 -0.00006 2.05708 r39 2.03669 0.00002 -0.00006 -0.00034 -0.00040 2.03629 r40 2.04013 -0.00004 -0.00014 -0.00028 -0.00041 2.03971 r41 2.03916 0.00001 0.00025 0.00054 0.00078 2.03994 a1 2.12116 0.00014 -0.00003 0.00001 -0.00002 2.12114 a2 2.08657 0.00033 0.00007 -0.00003 0.00004 2.08660 a3 2.11924 0.00010 -0.00004 0.00005 0.00001 2.11925 a4 2.10374 0.00007 -0.00002 -0.00011 -0.00013 2.10361 a5 2.13404 -0.00009 -0.00020 -0.00031 -0.00050 2.13354 a6 1.93586 -0.00107 0.00027 -0.00020 0.00008 1.93594 a7 1.86005 -0.00075 -0.00018 0.00040 0.00022 1.86028 a8 1.91154 0.00001 0.00041 -0.00070 -0.00029 1.91125 a9 1.95020 0.00020 0.00029 -0.00029 0.00000 1.95020 a10 1.97606 0.00033 -0.00035 -0.00031 -0.00066 1.97540 a11 1.87438 -0.00002 0.00033 -0.00045 -0.00012 1.87426 a12 1.88622 0.00019 -0.00014 0.00001 -0.00013 1.88609 a13 1.96336 0.00011 0.00069 -0.00138 -0.00070 1.96267 a14 2.08489 0.00031 -0.00150 -0.00295 -0.00445 2.08044 a15 2.07586 0.00006 0.00009 0.00010 0.00020 2.07605 a16 2.12851 -0.00003 0.00034 0.00041 0.00075 2.12925 a17 2.03874 -0.00001 0.00018 0.00047 0.00065 2.03939 a18 2.07649 0.00003 -0.00012 -0.00016 -0.00028 2.07621 a19 1.87509 -0.00005 -0.00031 0.00101 0.00070 1.87579 a20 1.92409 0.00006 -0.00020 0.00015 -0.00005 1.92404 a21 1.96046 -0.00017 0.00022 -0.00023 -0.00001 1.96045 a22 1.95177 -0.00001 -0.00010 0.00010 0.00000 1.95177 a23 1.90468 0.00000 -0.00025 0.00025 0.00000 1.90467 a24 1.95685 0.00002 0.00016 -0.00036 -0.00021 1.95664 a25 1.97382 -0.00001 -0.00004 0.00030 0.00025 1.97408 a26 1.89766 -0.00001 -0.00027 0.00030 0.00003 1.89769 a27 1.97807 -0.00003 0.00028 -0.00040 -0.00012 1.97795 a28 1.96120 0.00002 0.00010 -0.00007 0.00003 1.96122 a29 1.91228 0.00000 -0.00046 0.00080 0.00034 1.91261 a30 1.97652 -0.00002 -0.00025 0.00056 0.00032 1.97683 a31 1.94793 0.00001 0.00064 -0.00125 -0.00061 1.94732 a32 1.91522 0.00001 0.00006 -0.00026 -0.00019 1.91502 a33 1.94837 0.00000 -0.00047 0.00062 0.00015 1.94852 a34 1.97097 0.00007 0.00049 -0.00049 0.00000 1.97096 a35 1.97293 0.00004 -0.00043 0.00110 0.00067 1.97360 a36 1.96763 0.00000 -0.00034 0.00052 0.00018 1.96781 a37 1.90467 -0.00001 0.00056 -0.00115 -0.00059 1.90409 a38 1.89956 -0.00002 -0.00010 -0.00048 -0.00058 1.89898 a39 1.90544 0.00001 -0.00043 -0.00055 -0.00099 1.90445 a40 1.90316 0.00005 0.00040 0.00116 0.00156 1.90472 d1 0.00018 0.00006 0.00008 0.00033 0.00041 0.00059 d2 0.00039 0.00005 -0.00014 -0.00023 -0.00037 0.00002 d3 -0.00109 -0.00010 0.00018 -0.00071 -0.00054 -0.00162 d4 3.14203 -0.00009 -0.00012 0.00018 0.00006 3.14209 d6 5.18542 0.00043 -0.00239 0.00103 -0.00136 5.18407 d7 3.11583 0.00010 -0.00210 0.00111 -0.00099 3.11484 d8 0.97618 0.00014 -0.00301 0.00274 -0.00027 0.97591 d10 2.60246 0.00000 0.00385 -0.00348 0.00037 2.60283 d11 0.55390 0.00019 0.00398 -0.00332 0.00066 0.55457 d12 4.72881 0.00017 0.00370 -0.00261 0.00109 4.72990 d13 3.15500 -0.00016 -0.00832 -0.00758 -0.01590 3.13911 d14 3.14195 -0.00001 -0.00101 -0.00051 -0.00151 3.14044 d15 3.13920 -0.00001 0.00028 -0.00018 0.00010 3.13930 d16 3.14080 0.00003 0.00018 0.00009 0.00027 3.14108 d17 3.14029 0.00006 0.00067 0.00083 0.00150 3.14180 d18 9.31056 0.00032 -0.00124 0.00346 0.00222 9.31279 d19 3.16926 0.00002 -0.00323 0.00410 0.00086 3.17013 d20 1.08557 -0.00010 -0.00321 0.00393 0.00072 1.08628 d21 5.24754 0.00006 -0.00339 0.00409 0.00070 5.24824 d22 3.03951 -0.00001 -0.00485 0.00378 -0.00107 3.03844 d23 0.97097 -0.00002 -0.00481 0.00399 -0.00082 0.97015 d24 5.11870 -0.00002 -0.00506 0.00418 -0.00088 5.11782 d25 3.08173 -0.00004 -0.00107 0.00093 -0.00015 3.08158 d26 1.00879 0.00000 -0.00098 0.00097 0.00000 1.00879 d27 5.14050 -0.00006 -0.00124 0.00120 -0.00004 5.14046 d28 3.25396 -0.00007 0.00732 -0.01357 -0.00625 3.24771 d29 1.16542 -0.00006 0.00782 -0.01459 -0.00677 1.15866 d30 5.32063 -0.00005 0.00726 -0.01361 -0.00635 5.31428 d31 3.01309 0.00003 -0.00022 0.00135 0.00113 3.01422 d32 0.94195 0.00004 0.00014 0.00093 0.00107 0.94303 d33 5.09827 -0.00003 0.00028 0.00067 0.00095 5.09922 d34 1.09608 -0.00003 -0.00016 0.00038 0.00022 1.09630 d35 -1.04402 0.00003 -0.00013 0.00018 0.00005 -1.04397 d36 3.16628 -0.00006 -0.00008 0.00016 0.00008 3.16636 d37 -2.99139 -0.00007 -0.08138 -0.12187 -0.20324 -3.19463 d38 1.20034 -0.00006 -0.07848 -0.11806 -0.19655 1.00380 d39 -0.90942 0.00004 -0.07907 -0.11973 -0.19880 -1.10822 d5 11.25554 -0.00020 -0.00131 0.00416 0.00285 11.25839 d9 7.33038 0.00028 0.00000 0.00000 0.00000 7.33038 Item Value Threshold Converged? Maximum Force 0.001072 0.002500 YES RMS Force 0.000154 0.001667 YES Maximum Displacement 0.203244 0.010000 NO RMS Displacement 0.031610 0.006667 NO Predicted change in Energy=-1.004762D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.359553( 1) 3 3 N 2 1.349541( 2) 1 121.532( 42) 4 4 C 3 1.343996( 3) 2 119.554( 43) 1 0.034( 82) 0 5 5 C 4 1.363643( 4) 3 121.424( 44) 2 0.001( 83) 0 6 6 C 1 1.408494( 5) 2 120.528( 45) 3 -0.093( 84) 0 7 7 C 6 1.488261( 6) 1 122.243( 46) 2 180.029( 85) 0 8 8 Si 7 1.945129( 7) 6 110.921( 47) 1 645.058( 86) 0 9 9 C 8 1.883195( 8) 7 106.586( 48) 6 297.025( 87) 0 10 10 C 8 1.878115( 9) 7 109.506( 49) 6 178.467( 88) 0 11 11 C 8 1.882412( 10) 7 111.738( 50) 6 55.915( 89) 0 12 12 Si 7 1.942790( 11) 6 113.182( 51) 1 420.000( 90) 0 13 13 C 12 1.878871( 12) 7 107.387( 52) 6 149.131( 91) 0 14 14 C 12 1.885210( 13) 7 108.065( 53) 6 31.774( 92) 0 15 15 C 12 1.883232( 14) 7 112.452( 54) 6 271.004( 93) 0 16 16 C 3 1.494364( 15) 2 119.200( 55) 1 179.857( 94) 0 17 17 H 1 1.067656( 16) 2 118.949( 56) 3 179.934( 95) 0 18 18 H 2 1.069702( 17) 1 121.997( 57) 6 179.869( 96) 0 19 19 H 4 1.068609( 18) 3 116.848( 58) 2 179.970( 97) 0 20 20 H 5 1.068825( 19) 4 118.958( 59) 3 180.012( 98) 0 21 21 H 7 1.092608( 20) 6 107.475( 60) 1 533.583( 99) 0 22 22 H 9 1.088229( 21) 8 110.239( 61) 7 181.635(100) 0 23 23 H 9 1.087853( 22) 8 112.325( 62) 7 62.239(101) 0 24 24 H 9 1.088119( 23) 8 111.828( 63) 7 300.702(102) 0 25 25 H 10 1.088500( 24) 8 109.130( 64) 7 174.090(103) 0 26 26 H 10 1.087264( 25) 8 112.107( 65) 7 55.586(104) 0 27 27 H 10 1.086208( 26) 8 113.106( 66) 7 293.230(105) 0 28 28 H 11 1.088817( 27) 8 108.730( 67) 7 176.562(106) 0 29 29 H 11 1.086294( 28) 8 113.328( 68) 7 57.799(107) 0 30 30 H 11 1.087039( 29) 8 112.370( 69) 7 294.527(108) 0 31 31 H 13 1.088503( 30) 12 109.585( 70) 7 186.080(109) 0 32 32 H 13 1.085072( 31) 12 113.264( 71) 7 66.386(110) 0 33 33 H 13 1.088193( 32) 12 111.573( 72) 7 304.486(111) 0 34 34 H 14 1.088214( 33) 12 109.723( 73) 7 172.702(112) 0 35 35 H 14 1.088210( 34) 12 111.642( 74) 7 54.031(113) 0 36 36 H 14 1.086963( 35) 12 112.928( 75) 7 292.164(114) 0 37 37 H 15 1.087814( 36) 12 113.079( 76) 7 62.813(115) 0 38 38 H 15 1.086503( 37) 12 112.747( 77) 7 -59.815(116) 0 39 39 H 15 1.088562( 38) 12 109.096( 78) 7 181.419(117) 0 40 40 H 16 1.077560( 39) 3 108.804( 79) 2 -183.039(118) 0 41 41 H 16 1.079369( 40) 3 109.117( 80) 2 57.513(119) 0 42 42 H 16 1.079492( 41) 3 109.132( 81) 2 -63.496(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.359553 3 7 0 1.150276 0.000000 2.065334 4 6 0 2.326736 0.000685 1.415516 5 6 0 2.386453 0.001410 0.053181 6 6 0 1.213251 0.001969 -0.715453 7 6 0 1.257786 0.002670 -2.203048 8 14 0 0.809153 -1.752148 -2.912182 9 6 0 2.139020 -2.935953 -2.298601 10 6 0 0.831514 -1.694455 -4.789277 11 6 0 -0.867767 -2.345223 -2.296004 12 14 0 0.385992 1.548476 -2.993546 13 6 0 1.275602 1.932656 -4.603252 14 6 0 0.597587 3.004984 -1.815485 15 6 0 -1.448803 1.258972 -3.303834 16 6 0 1.089478 0.003245 3.558458 17 1 0 -0.934252 -0.001080 -0.516780 18 1 0 -0.907186 0.000607 1.926364 19 1 0 3.210166 0.001148 2.016745 20 1 0 3.343414 0.001750 -0.422858 21 1 0 2.302635 0.120700 -2.499954 22 1 0 1.960481 -3.936710 -2.686998 23 1 0 2.156175 -3.011648 -1.213521 24 1 0 3.131382 -2.636168 -2.629281 25 1 0 0.683704 -2.700047 -5.178851 26 1 0 1.782894 -1.337856 -5.176391 27 1 0 0.045555 -1.071181 -5.205985 28 1 0 -1.096507 -3.299112 -2.768547 29 1 0 -1.680511 -1.667554 -2.541454 30 1 0 -0.877086 -2.516790 -1.222630 31 1 0 0.885777 2.857892 -5.023745 32 1 0 1.152676 1.160579 -5.355693 33 1 0 2.342533 2.077861 -4.445971 34 1 0 0.233103 3.915161 -2.287649 35 1 0 1.643632 3.169697 -1.564766 36 1 0 0.045769 2.882318 -0.887079 37 1 0 -2.012866 1.081347 -2.390805 38 1 0 -1.634851 0.426426 -3.976695 39 1 0 -1.875707 2.145991 -3.768503 40 1 0 2.093048 -0.051312 3.947052 41 1 0 0.526669 -0.855576 3.891189 42 1 0 0.621524 0.917244 3.891515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359553 0.000000 3 N 2.364051 1.349541 0.000000 4 C 2.723488 2.327410 1.343996 0.000000 5 C 2.387046 2.720618 2.361545 1.363643 0.000000 6 C 1.408494 2.403670 2.781501 2.404346 1.402569 7 C 2.536819 3.778115 4.269736 3.773150 2.522788 8 Si 3.493645 4.687479 5.287915 4.909628 3.788960 9 C 4.298697 5.155319 5.351763 4.738538 3.770969 10 C 5.147793 6.432006 7.068131 6.603684 5.361268 11 C 3.394809 4.429016 5.347321 5.429873 4.649226 12 Si 3.392357 4.636404 5.345482 5.059840 3.959521 13 C 5.152888 6.396668 6.944128 6.408039 5.161983 14 C 3.561324 4.412245 4.939246 4.738685 3.964014 15 C 3.820911 5.042937 6.096572 6.173350 5.249781 16 C 3.721504 2.454008 1.494364 2.474472 3.737527 17 H 1.067656 2.096056 3.318519 3.790490 3.369264 18 H 2.129288 1.069702 2.062150 3.274022 3.789046 19 H 3.791099 3.276747 2.060464 1.068609 2.129340 20 H 3.370048 3.788853 3.316769 2.100775 1.068825 21 H 3.400951 4.495830 4.710027 3.917383 2.557295 22 H 5.153749 5.976265 6.224049 5.698056 4.816516 23 H 3.897659 4.509969 4.564290 4.001884 3.276596 24 H 4.864983 5.715394 5.737036 4.894980 3.835015 25 H 5.880323 7.106928 7.745073 7.312946 6.129550 26 H 5.635920 6.905587 7.391390 6.748384 5.431974 27 H 5.315240 6.652502 7.432356 7.084981 5.855688 28 H 4.444245 5.397006 6.268857 6.333532 5.566561 29 H 3.473304 4.563191 5.658320 5.873556 5.104681 30 H 2.932292 3.710954 4.610329 4.854067 4.315056 31 H 5.847235 7.049726 7.648042 7.190555 6.015538 32 H 5.599915 6.911593 7.511231 6.969436 5.667609 33 H 5.437980 6.596140 6.938017 6.218677 4.955396 34 H 4.540503 5.355829 5.926058 5.780991 5.043199 35 H 3.898333 4.615208 4.844378 4.403561 3.634223 36 H 3.016084 3.654751 4.271350 4.336884 3.829167 37 H 3.307097 4.391597 5.570633 5.872654 5.147168 38 H 4.320727 5.597331 6.666700 6.704578 5.708890 39 H 4.724951 5.866899 6.913429 7.009773 6.113142 40 H 4.467964 3.328459 2.105307 2.542831 3.905265 41 H 4.018799 2.723706 2.110602 3.178424 4.350118 42 H 4.046173 2.763777 2.110889 3.142993 4.322792 6 7 8 9 10 6 C 0.000000 7 C 1.488261 0.000000 8 Si 2.840041 1.945129 0.000000 9 C 3.463349 3.069399 1.883195 0.000000 10 C 4.429404 3.122582 1.878115 3.074794 0.000000 11 C 3.512561 3.168473 1.882412 3.064267 3.086660 12 Si 2.875022 1.942790 3.328634 4.864788 3.733596 13 C 4.341247 3.079959 4.081063 5.455297 3.658927 14 C 3.256872 3.098380 4.886492 6.156635 5.566227 15 C 3.919988 3.180511 3.783992 5.610736 4.016107 16 C 4.275703 5.763963 6.710377 6.636683 8.522523 17 H 2.156676 2.765600 3.441460 4.607968 4.923381 18 H 3.387544 4.662527 5.424896 5.979388 7.141159 19 H 3.384166 4.649563 5.756147 5.328802 7.406416 20 H 2.150163 2.742064 3.961737 3.687692 5.315295 21 H 2.094110 1.092608 2.430633 3.067645 3.271083 22 H 4.467497 4.030720 2.479632 1.088229 3.274424 23 H 3.196727 3.297329 2.507241 1.087853 4.034323 24 H 3.781763 3.264277 2.500854 1.088119 3.292689 25 H 5.244352 4.060745 2.460089 3.235651 1.088500 26 H 4.692503 3.303561 2.499290 3.310954 1.087264 27 H 4.762356 3.411787 2.511639 4.038917 1.086208 28 H 4.521870 4.094417 2.458713 3.289584 3.221109 29 H 3.807288 3.396727 2.518536 4.031951 3.371009 30 H 3.312232 3.444789 2.506524 3.229598 4.039371 31 H 5.179277 4.030759 5.071196 6.524237 4.558703 32 H 4.783081 3.360204 3.817424 5.205791 2.928342 33 H 4.416035 3.242499 4.401446 5.458108 4.078162 34 H 4.329615 4.045334 5.730643 7.111288 6.171226 35 H 3.307727 3.253666 5.170729 6.169513 5.892112 36 H 3.112697 3.390152 5.114887 6.342426 6.065591 37 H 3.792056 3.449052 4.032904 5.778006 4.642008 38 H 4.350580 3.419465 3.442750 5.325758 3.352817 39 H 4.843512 4.106490 4.810119 6.641145 4.808331 40 H 4.745086 6.206795 7.182640 6.879786 8.978576 41 H 4.735814 6.197648 6.868005 6.726153 8.726233 42 H 4.734134 6.195561 7.311029 7.447648 9.067592 11 12 13 14 15 11 C 0.000000 12 Si 4.149623 0.000000 13 C 5.312032 1.878871 0.000000 14 C 5.568023 1.885210 3.062880 0.000000 15 C 3.787288 1.883232 3.092688 3.074322 0.000000 16 C 6.604607 6.768411 8.388729 6.175084 7.423663 17 H 2.943649 3.206016 5.032102 3.615188 3.101639 18 H 4.830411 5.317305 7.150753 5.029122 5.406645 19 H 6.382382 5.955939 7.162236 5.525811 7.183083 20 H 5.172137 4.212736 5.047765 4.300975 5.731140 21 H 4.021669 2.440430 2.960041 3.419762 4.001896 22 H 3.268745 5.714915 6.212129 7.127702 6.244903 23 H 3.280261 5.205456 6.059029 6.244311 5.966864 24 H 4.023545 5.018078 5.311745 6.237385 6.050226 25 H 3.292988 4.786871 4.705698 6.623219 4.872074 26 H 4.041957 3.879054 3.358882 5.617909 4.549049 27 H 3.305349 3.445777 3.301414 5.330604 3.358704 28 H 1.088817 5.074203 6.030294 6.596962 4.602910 29 H 1.086294 3.849373 5.094225 5.248750 3.033062 30 H 1.087039 4.610628 5.988342 5.745966 4.349097 31 H 6.130897 2.466994 1.088503 3.224534 3.311329 32 H 5.072922 2.513564 1.085072 4.030263 3.314739 33 H 5.872994 2.493560 1.088193 3.289961 4.043425 34 H 6.356446 2.474443 3.221669 1.088214 3.304055 35 H 6.103784 2.500286 3.301230 1.088210 4.029688 36 H 5.490611 2.516365 4.027939 1.086963 3.272569 37 H 3.614086 2.517146 4.053846 3.293302 1.087814 38 H 3.330943 2.511848 3.336471 4.037768 1.086503 39 H 4.832722 2.464318 3.266967 3.266394 1.088562 40 H 7.280399 7.324293 8.815444 6.692099 8.175384 41 H 6.514972 7.293753 8.971660 6.890217 7.755138 42 H 7.151718 6.917948 8.580207 6.076931 7.495071 16 17 18 19 20 16 C 0.000000 17 H 4.550062 0.000000 18 H 2.578837 2.443295 0.000000 19 H 2.621870 4.857464 4.118344 0.000000 20 H 4.575052 4.278698 4.856588 2.443240 0.000000 21 H 6.179797 3.798058 5.468973 4.608522 2.326305 22 H 7.435564 5.345887 6.708882 6.260482 4.748715 23 H 5.744493 4.370321 5.321347 4.541195 3.333954 24 H 7.030219 5.285427 6.634495 5.342958 3.445558 25 H 9.154944 5.624687 7.765858 8.090492 6.082206 26 H 8.864364 5.557142 7.712143 7.454612 5.179367 27 H 8.891547 4.908541 7.275084 7.958171 5.908075 28 H 7.464253 3.996723 5.741618 7.234512 6.009229 29 H 6.904588 2.726416 4.831376 6.890607 5.702179 30 H 5.751239 2.613482 4.031669 5.791303 4.979487 31 H 9.046806 5.639057 7.725466 7.945582 5.946905 32 H 8.989188 5.396276 7.656169 7.741472 5.520423 33 H 8.363316 5.522486 7.448645 6.843407 4.636532 34 H 7.086144 4.453722 5.863609 6.535306 5.335379 35 H 6.048216 4.218719 5.360764 5.031993 3.772147 36 H 5.398257 3.067824 4.138580 5.171725 4.403139 37 H 6.795629 2.418062 4.585682 6.919060 5.807587 38 H 8.023689 3.555926 5.962963 7.718574 6.131331 39 H 8.189507 4.008734 6.162160 7.995971 6.559750 40 H 1.077560 5.393781 3.617635 2.230872 4.545586 41 H 1.079369 4.721721 2.578668 3.383589 5.223032 42 H 1.079492 4.764119 2.653111 3.324916 5.182724 21 22 23 24 25 21 H 0.000000 22 H 4.076105 0.000000 23 H 3.389390 1.750763 0.000000 24 H 2.881644 1.750928 1.759657 0.000000 25 H 4.213555 3.060854 4.241357 3.534900 0.000000 26 H 3.092060 3.603145 4.318015 3.160981 1.750368 27 H 3.719891 4.268899 4.915272 4.314037 1.749622 28 H 4.829226 3.123837 3.616722 4.281814 3.055748 29 H 4.366351 4.292677 4.276698 4.909199 3.689365 30 H 4.324180 3.494615 3.073375 4.249792 4.256915 31 H 3.983619 7.265121 7.112188 6.400070 5.563774 32 H 3.249461 5.810063 5.964233 5.075814 3.893025 33 H 2.760263 6.278138 6.032128 5.113190 5.110503 34 H 4.327351 8.049547 7.268607 7.171935 7.233469 35 H 3.256569 7.201445 6.212495 6.087254 6.959667 36 H 3.914248 7.307871 6.268908 6.558198 7.070295 37 H 4.422476 6.407504 5.959824 6.351384 5.416975 38 H 4.216399 5.798852 5.816129 5.823400 4.073783 39 H 4.813477 7.272224 7.027463 7.016966 5.658953 40 H 6.452705 7.689247 5.949713 7.141973 9.606464 41 H 6.704765 7.404171 5.775984 7.243726 9.257016 42 H 6.656688 8.284354 6.622140 7.838808 9.765255 26 27 28 29 30 26 H 0.000000 27 H 1.757936 0.000000 28 H 4.234995 3.494151 0.000000 29 H 4.364260 3.230276 1.747745 0.000000 30 H 4.908931 4.336838 1.746434 1.762382 0.000000 31 H 4.293300 4.022039 6.850114 5.764309 6.814937 32 H 2.582925 2.495772 5.625033 4.893385 5.892807 33 H 3.537490 3.971170 6.599438 5.817233 6.470447 34 H 6.192001 5.780611 7.351521 5.907034 6.613379 35 H 5.777652 5.813551 7.127618 5.950029 6.229543 36 H 6.263040 5.855177 6.561615 5.139877 5.487679 37 H 5.293375 4.098256 4.491194 2.773015 3.949837 38 H 4.029012 2.564711 3.953362 2.539046 4.101415 39 H 5.244493 4.013452 5.590726 4.010845 5.405574 40 H 9.218926 9.434535 8.112998 7.678066 6.451813 41 H 9.166880 9.112438 7.277200 6.849077 5.557095 42 H 9.416007 9.330063 8.067572 7.305042 6.339787 31 32 33 34 35 31 H 0.000000 32 H 1.749941 0.000000 33 H 1.750545 1.756349 0.000000 34 H 3.005000 4.224480 3.533231 0.000000 35 H 3.554730 4.318417 3.159416 1.751534 0.000000 36 H 4.221163 4.915093 4.311379 1.750273 1.759265 37 H 4.300072 4.337913 4.917951 3.617392 4.291099 38 H 3.655394 3.195453 4.332094 4.302720 4.908298 39 H 3.115804 3.558274 4.272840 3.125695 4.276702 40 H 9.507690 9.428364 8.662474 7.619961 6.399766 41 H 9.664101 9.484808 9.022785 7.811796 6.871526 42 H 9.127859 9.265646 8.592007 6.878986 5.990764 36 37 38 39 40 36 H 0.000000 37 H 3.121325 0.000000 38 H 4.289711 1.756947 0.000000 39 H 3.540742 1.746519 1.748788 0.000000 40 H 6.013847 7.636091 8.769905 8.950360 0.000000 41 H 6.085636 7.047295 8.259498 8.570396 1.761677 42 H 5.198843 6.814286 8.200053 8.149960 1.762546 41 42 41 H 0.000000 42 H 1.775356 0.000000 Interatomic angles: C1-C2-N3=121.5323 C2-N3-C4=119.5536 N3-C4-C5=121.424 C2-C1-C6=120.5278 C1-C6-C7=122.2426 C6-C7-Si8=110.9209 C7-Si8-C9=106.5859 C7-Si8-C10=109.5064 C9-Si8-C10=109.6665 C7-Si8-C11=111.7382 C9-Si8-C11=108.9282 C10-Si8-C11=110.3309 C6-C7-Si12=113.182 Si8-C7-Si12=117.7736 C7-Si12-C13=107.387 C7-Si12-C14=108.0651 C13-Si12-C14=108.9205 C7-Si12-C15=112.4525 C13-Si12-C15=110.5838 C14-Si12-C15=109.3345 C2-N3-C16=119.2005 C4-N3-C16=121.2456 C2-C1-H17=118.9491 C6-C1-H17=120.5231 C1-C2-H18=121.9972 N3-C2-H18=116.4705 N3-C4-H19=116.8482 C5-C4-H19=121.7278 C4-C5-H20=118.9579 C6-C7-H21=107.4748 Si8-C7-H21=102.6474 Si12-C7-H21=103.45 Si8-C9-H22=110.2393 Si8-C9-H23=112.3253 H22-C9-H23=107.1333 Si8-C9-H24=111.8283 H22-C9-H24=107.1289 H23-C9-H24=107.9336 Si8-C10-H25=109.1298 Si8-C10-H26=112.1074 H25-C10-H26=107.121 Si8-C10-H27=113.1063 H25-C10-H27=107.1301 H26-C10-H27=107.9606 Si8-C11-H28=108.7297 Si8-C11-H29=113.3282 H28-C11-H29=106.9351 Si8-C11-H30=112.3697 H28-C11-H30=106.7663 H29-C11-H30=108.3703 Si12-C13-H31=109.5846 Si12-C13-H32=113.2643 H31-C13-H32=107.2394 Si12-C13-H33=111.573 H31-C13-H33=107.0702 H32-C13-H33=107.8333 Si12-C14-H34=109.7227 Si12-C14-H35=111.642 H34-C14-H35=107.1773 Si12-C14-H36=112.9279 H34-C14-H36=107.1544 H35-C14-H36=107.9563 Si12-C15-H37=113.0792 Si12-C15-H38=112.747 H37-C15-H38=107.8108 Si12-C15-H39=109.096 H37-C15-H39=106.737 H38-C15-H39=107.0307 N3-C16-H40=108.8035 N3-C16-H41=109.1168 H40-C16-H41=109.522 N3-C16-H42=109.1323 H40-C16-H42=109.5928 H41-C16-H42=110.643 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.392079 -0.199313 0.926964 2 6 0 -2.741254 -0.213514 1.094019 3 7 0 -3.583200 -0.050093 0.052058 4 6 0 -3.083121 0.130699 -1.182267 5 6 0 -1.738539 0.153079 -1.408367 6 6 0 -0.831403 -0.013643 -0.351717 7 6 0 0.639350 0.007815 -0.578308 8 14 0 1.412310 1.683878 0.035592 9 6 0 0.649226 3.045547 -1.017966 10 6 0 3.271865 1.649755 -0.225572 11 6 0 1.011937 2.014921 1.844898 12 14 0 1.518738 -1.641958 -0.049768 13 6 0 3.003612 -1.872955 -1.177573 14 6 0 0.311985 -3.063129 -0.329122 15 6 0 2.054760 -1.624870 1.755489 16 6 0 -5.057471 -0.077925 0.294700 17 1 0 -0.764267 -0.331566 1.780341 18 1 0 -3.192108 -0.354734 2.053733 19 1 0 -3.788479 0.255133 -1.975307 20 1 0 -1.383898 0.299805 -2.405908 21 1 0 0.804469 0.049340 -1.657569 22 1 0 1.064630 4.012702 -0.741758 23 1 0 -0.429078 3.111611 -0.890218 24 1 0 0.852866 2.899902 -2.076890 25 1 0 3.684694 2.626268 0.021059 26 1 0 3.536097 1.442434 -1.259662 27 1 0 3.777128 0.921077 0.401792 28 1 0 1.516647 2.929156 2.153059 29 1 0 1.350111 1.226688 2.511502 30 1 0 -0.050726 2.171980 2.011433 31 1 0 3.461469 -2.841373 -0.984254 32 1 0 3.771609 -1.119871 -1.034655 33 1 0 2.715074 -1.859767 -2.226733 34 1 0 0.818121 -4.012354 -0.164778 35 1 0 -0.066863 -3.073308 -1.349206 36 1 0 -0.540448 -3.033461 0.344648 37 1 0 1.219533 -1.542512 2.447553 38 1 0 2.752036 -0.822194 1.979110 39 1 0 2.561324 -2.560541 1.985444 40 1 0 -5.566162 0.120975 -0.634174 41 1 0 -5.311538 0.684287 1.015477 42 1 0 -5.337709 -1.054703 0.658945 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5600067 0.3059989 0.2455997 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1428.3860261922 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.68117427 A.U. after 11 cycles Convg = 0.4027D-08 -V/T = 2.0050 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000105072 -0.000116094 -0.000208146 2 6 0.000181944 0.000004726 0.000031792 3 7 -0.001188196 -0.000310979 -0.000006388 4 6 0.000208099 0.000030968 -0.000064366 5 6 0.000121382 0.000082601 0.000311387 6 6 -0.000074548 -0.000249433 -0.000138351 7 6 -0.000378319 0.000314971 -0.000037802 8 14 -0.000019091 -0.000010564 0.000101863 9 6 -0.000080757 0.000032674 0.000058749 10 6 0.000054614 -0.000026978 0.000000871 11 6 -0.000012770 -0.000051683 0.000022446 12 14 0.000179832 -0.000030870 -0.000019311 13 6 -0.000044019 0.000009240 0.000018738 14 6 -0.000055154 0.000039834 -0.000027126 15 6 -0.000011399 0.000096335 -0.000053243 16 6 0.000714737 0.000213389 0.000023999 17 1 0.000004517 0.000004814 -0.000034851 18 1 0.000064129 0.000000293 -0.000128545 19 1 0.000063220 -0.000034398 0.000131960 20 1 0.000034821 -0.000027296 -0.000037822 21 1 0.000056110 -0.000076227 0.000038395 22 1 0.000023253 -0.000011510 0.000026017 23 1 -0.000023149 0.000081630 0.000048092 24 1 0.000001782 0.000044159 0.000023462 25 1 -0.000004549 0.000000333 0.000004267 26 1 0.000000967 0.000008733 -0.000020824 27 1 0.000011543 -0.000022636 0.000018254 28 1 0.000001684 0.000004682 -0.000014559 29 1 0.000034731 -0.000023886 0.000013416 30 1 -0.000012535 -0.000053340 -0.000037532 31 1 -0.000018126 -0.000007776 -0.000014418 32 1 -0.000000063 -0.000024588 0.000000698 33 1 -0.000015186 0.000027529 0.000012618 34 1 0.000002132 0.000013748 0.000024198 35 1 0.000007562 -0.000003166 -0.000034255 36 1 0.000005974 0.000039921 -0.000021963 37 1 0.000052821 0.000016643 0.000002834 38 1 0.000016793 0.000047260 -0.000008604 39 1 -0.000046691 0.000010912 -0.000000857 40 1 0.000179243 -0.000054099 0.000098920 41 1 -0.000016596 0.000136371 -0.000068845 42 1 -0.000125816 -0.000126242 -0.000035167 ------------------------------------------------------------------- Cartesian Forces: Max 0.001188196 RMS 0.000152841 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000257( 1) 3 N 2 0.000177( 2) 1 0.000736( 42) 4 C 3 0.000209( 3) 2 0.001828( 43) 1 0.000196( 82) 0 5 C 4 -0.000266( 4) 3 0.000396( 44) 2 0.000124( 83) 0 6 C 1 -0.000291( 5) 2 0.000345( 45) 3 -0.000141( 84) 0 7 C 6 -0.000132( 6) 1 0.000155( 46) 2 -0.000208( 85) 0 8 Si 7 -0.000058( 7) 6 -0.001179( 47) 1 -0.000721( 86) 0 9 C 8 -0.000097( 8) 7 -0.000762( 48) 6 0.000576( 87) 0 10 C 8 -0.000003( 9) 7 0.000110( 49) 6 0.000176( 88) 0 11 C 8 0.000024( 10) 7 0.000482( 50) 6 -0.000157( 89) 0 12 Si 7 0.000203( 11) 6 0.000348( 51) 1 0.000856( 90) 0 13 C 12 -0.000051( 12) 7 0.000162( 52) 6 0.000096( 91) 0 14 C 12 0.000028( 13) 7 0.000364( 53) 6 0.000146( 92) 0 15 C 12 -0.000028( 14) 7 0.000539( 54) 6 0.000041( 93) 0 16 C 3 -0.000011( 15) 2 0.001872( 55) 1 -0.000319( 94) 0 17 H 1 0.000013( 16) 2 0.000066( 56) 3 0.000008( 95) 0 18 H 2 -0.000122( 17) 1 -0.000152( 57) 6 -0.000001( 96) 0 19 H 4 0.000126( 18) 3 -0.000148( 58) 2 0.000062( 97) 0 20 H 5 0.000048( 19) 4 0.000037( 59) 3 0.000048( 98) 0 21 H 7 0.000035( 20) 6 -0.000102( 60) 1 0.000162( 99) 0 22 H 9 -0.000003( 21) 8 0.000072( 61) 7 -0.000020( 100) 0 23 H 9 0.000042( 22) 8 -0.000151( 62) 7 -0.000092( 101) 0 24 H 9 0.000007( 23) 8 -0.000047( 63) 7 0.000084( 102) 0 25 H 10 -0.000001( 24) 8 -0.000009( 64) 7 0.000009( 103) 0 26 H 10 0.000011( 25) 8 0.000037( 65) 7 -0.000014( 104) 0 27 H 10 -0.000028( 26) 8 -0.000017( 66) 7 -0.000019( 105) 0 28 H 11 0.000002( 27) 8 -0.000018( 67) 7 -0.000024( 106) 0 29 H 11 -0.000044( 28) 8 -0.000004( 68) 7 -0.000009( 107) 0 30 H 11 -0.000029( 29) 8 0.000059( 69) 7 -0.000100( 108) 0 31 H 13 0.000005( 30) 12 0.000001( 70) 7 -0.000046( 109) 0 32 H 13 0.000017( 31) 12 -0.000028( 71) 7 -0.000022( 110) 0 33 H 13 -0.000009( 32) 12 -0.000020( 72) 7 -0.000059( 111) 0 34 H 14 0.000000( 33) 12 0.000057( 73) 7 0.000009( 112) 0 35 H 14 -0.000001( 34) 12 -0.000050( 74) 7 0.000049( 113) 0 36 H 14 -0.000026( 35) 12 0.000063( 75) 7 -0.000042( 114) 0 37 H 15 -0.000028( 36) 12 -0.000097( 76) 7 0.000014( 115) 0 38 H 15 -0.000034( 37) 12 -0.000020( 77) 7 -0.000070( 116) 0 39 H 15 0.000028( 38) 12 0.000076( 78) 7 -0.000026( 117) 0 40 H 16 0.000205( 39) 3 0.000054( 79) 2 -0.000085( 118) 0 41 H 16 -0.000121( 40) 3 -0.000061( 80) 2 -0.000173( 119) 0 42 H 16 -0.000063( 41) 3 -0.000021( 81) 2 0.000328( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.001872244 RMS 0.000331578 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 16 out of a maximum of 130 on scan point 24 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 14 15 16 Trust test= 2.38D-01 RLast= 3.46D-01 DXMaxT set to 1.20D-01 Maximum step size ( 0.120) exceeded in linear search. -- Step size scaled by 0.867 Quartic linear search produced a step of -0.34870. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.56918 0.00026 0.00027 0.00000 0.00027 2.56946 r2 2.55026 0.00018 -0.00036 0.00000 -0.00036 2.54990 r3 2.53978 0.00021 0.00040 0.00000 0.00040 2.54018 r4 2.57691 -0.00027 -0.00028 0.00000 -0.00028 2.57663 r5 2.66167 -0.00029 -0.00034 0.00000 -0.00034 2.66133 r6 2.81241 -0.00013 0.00000 0.00000 0.00000 2.81241 r7 3.67576 -0.00006 -0.00005 0.00000 -0.00005 3.67571 r8 3.55872 -0.00010 0.00000 0.00000 0.00000 3.55872 r9 3.54912 0.00000 -0.00006 0.00000 -0.00006 3.54907 r10 3.55724 0.00002 0.00003 0.00000 0.00003 3.55727 r11 3.67134 0.00020 -0.00001 0.00000 -0.00001 3.67133 r12 3.55055 -0.00005 -0.00001 0.00000 -0.00001 3.55054 r13 3.56253 0.00003 -0.00002 0.00000 -0.00002 3.56251 r14 3.55879 -0.00003 -0.00005 0.00000 -0.00005 3.55874 r15 2.82394 -0.00001 0.00000 0.00000 0.00000 2.82394 r16 2.01758 0.00001 0.00000 0.00000 0.00000 2.01757 r17 2.02144 -0.00012 -0.00010 0.00000 -0.00010 2.02135 r18 2.01938 0.00013 0.00009 0.00000 0.00009 2.01947 r19 2.01979 0.00005 0.00002 0.00000 0.00002 2.01980 r20 2.06473 0.00003 0.00007 0.00000 0.00007 2.06480 r21 2.05646 0.00000 0.00000 0.00000 0.00000 2.05646 r22 2.05574 0.00004 -0.00002 0.00000 -0.00002 2.05573 r23 2.05625 0.00001 0.00000 0.00000 0.00000 2.05625 r24 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 r25 2.05463 0.00001 0.00000 0.00000 0.00000 2.05463 r26 2.05264 -0.00003 -0.00001 0.00000 -0.00001 2.05263 r27 2.05757 0.00000 0.00000 0.00000 0.00000 2.05757 r28 2.05280 -0.00004 -0.00002 0.00000 -0.00002 2.05278 r29 2.05421 -0.00003 0.00000 0.00000 0.00000 2.05420 r30 2.05697 0.00001 0.00001 0.00000 0.00001 2.05698 r31 2.05049 0.00002 0.00003 0.00000 0.00003 2.05052 r32 2.05639 -0.00001 -0.00002 0.00000 -0.00002 2.05637 r33 2.05643 0.00000 -0.00001 0.00000 -0.00001 2.05642 r34 2.05642 0.00000 0.00000 0.00000 0.00000 2.05642 r35 2.05406 -0.00003 0.00000 0.00000 0.00000 2.05406 r36 2.05567 -0.00003 -0.00002 0.00000 -0.00002 2.05565 r37 2.05319 -0.00003 0.00004 0.00000 0.00004 2.05323 r38 2.05708 0.00003 0.00002 0.00000 0.00002 2.05711 r39 2.03629 0.00021 0.00014 0.00000 0.00014 2.03643 r40 2.03971 -0.00012 0.00014 0.00000 0.00014 2.03986 r41 2.03994 -0.00006 -0.00027 0.00000 -0.00027 2.03967 a1 2.12114 0.00074 0.00001 0.00000 0.00001 2.12114 a2 2.08660 0.00183 -0.00001 0.00000 -0.00001 2.08659 a3 2.11925 0.00040 0.00000 0.00000 0.00000 2.11924 a4 2.10361 0.00034 0.00005 0.00000 0.00005 2.10365 a5 2.13354 0.00016 0.00018 0.00000 0.00018 2.13371 a6 1.93594 -0.00118 -0.00003 0.00000 -0.00003 1.93591 a7 1.86028 -0.00076 -0.00008 0.00000 -0.00008 1.86020 a8 1.91125 0.00011 0.00010 0.00000 0.00010 1.91135 a9 1.95020 0.00048 0.00000 0.00000 0.00000 1.95020 a10 1.97540 0.00035 0.00023 0.00000 0.00023 1.97563 a11 1.87426 0.00016 0.00004 0.00000 0.00004 1.87430 a12 1.88609 0.00036 0.00005 0.00000 0.00005 1.88614 a13 1.96267 0.00054 0.00024 0.00000 0.00024 1.96291 a14 2.08044 0.00187 0.00155 0.00000 0.00155 2.08199 a15 2.07605 0.00007 -0.00007 0.00000 -0.00007 2.07599 a16 2.12925 -0.00015 -0.00026 0.00000 -0.00026 2.12899 a17 2.03939 -0.00015 -0.00023 0.00000 -0.00023 2.03916 a18 2.07621 0.00004 0.00010 0.00000 0.00010 2.07631 a19 1.87579 -0.00010 -0.00024 0.00000 -0.00024 1.87555 a20 1.92404 0.00007 0.00002 0.00000 0.00002 1.92406 a21 1.96045 -0.00015 0.00000 0.00000 0.00000 1.96045 a22 1.95177 -0.00005 0.00000 0.00000 0.00000 1.95177 a23 1.90467 -0.00001 0.00000 0.00000 0.00000 1.90468 a24 1.95664 0.00004 0.00007 0.00000 0.00007 1.95672 a25 1.97408 -0.00002 -0.00009 0.00000 -0.00009 1.97399 a26 1.89769 -0.00002 -0.00001 0.00000 -0.00001 1.89768 a27 1.97795 0.00000 0.00004 0.00000 0.00004 1.97799 a28 1.96122 0.00006 -0.00001 0.00000 -0.00001 1.96121 a29 1.91261 0.00000 -0.00012 0.00000 -0.00012 1.91250 a30 1.97683 -0.00003 -0.00011 0.00000 -0.00011 1.97672 a31 1.94732 -0.00002 0.00021 0.00000 0.00021 1.94753 a32 1.91502 0.00006 0.00007 0.00000 0.00007 1.91509 a33 1.94852 -0.00005 -0.00005 0.00000 -0.00005 1.94847 a34 1.97096 0.00006 0.00000 0.00000 0.00000 1.97096 a35 1.97360 -0.00010 -0.00023 0.00000 -0.00023 1.97337 a36 1.96781 -0.00002 -0.00006 0.00000 -0.00006 1.96774 a37 1.90409 0.00008 0.00020 0.00000 0.00020 1.90429 a38 1.89898 0.00005 0.00020 0.00000 0.00020 1.89918 a39 1.90445 -0.00006 0.00034 0.00000 0.00034 1.90479 a40 1.90472 -0.00002 -0.00054 0.00000 -0.00054 1.90417 d1 0.00059 0.00020 -0.00014 0.00000 -0.00014 0.00044 d2 0.00002 0.00012 0.00013 0.00000 0.00013 0.00015 d3 -0.00162 -0.00014 0.00019 0.00000 0.00019 -0.00144 d4 3.14209 -0.00021 -0.00002 0.00000 -0.00002 3.14207 d6 5.18407 0.00058 0.00047 0.00000 0.00047 5.18454 d7 3.11484 0.00018 0.00035 0.00000 0.00035 3.11519 d8 0.97591 -0.00016 0.00009 0.00000 0.00009 0.97600 d10 2.60283 0.00010 -0.00013 0.00000 -0.00013 2.60270 d11 0.55457 0.00015 -0.00023 0.00000 -0.00023 0.55433 d12 4.72990 0.00004 -0.00038 0.00000 -0.00038 4.72952 d13 3.13911 -0.00032 0.00554 0.00000 0.00554 3.14465 d14 3.14044 0.00001 0.00053 0.00000 0.00053 3.14096 d15 3.13930 0.00000 -0.00004 0.00000 -0.00004 3.13927 d16 3.14108 0.00006 -0.00010 0.00000 -0.00010 3.14098 d17 3.14180 0.00005 -0.00052 0.00000 -0.00052 3.14127 d18 9.31279 0.00016 -0.00077 0.00000 -0.00077 9.31201 d19 3.17013 -0.00002 -0.00030 0.00000 -0.00030 3.16983 d20 1.08628 -0.00009 -0.00025 0.00000 -0.00025 1.08603 d21 5.24824 0.00008 -0.00024 0.00000 -0.00024 5.24799 d22 3.03844 0.00001 0.00037 0.00000 0.00037 3.03881 d23 0.97015 -0.00001 0.00029 0.00000 0.00029 0.97044 d24 5.11782 -0.00002 0.00031 0.00000 0.00031 5.11813 d25 3.08158 -0.00002 0.00005 0.00000 0.00005 3.08164 d26 1.00879 -0.00001 0.00000 0.00000 0.00000 1.00879 d27 5.14046 -0.00010 0.00001 0.00000 0.00001 5.14047 d28 3.24771 -0.00005 0.00218 0.00000 0.00218 3.24989 d29 1.15866 -0.00002 0.00236 0.00000 0.00236 1.16102 d30 5.31428 -0.00006 0.00221 0.00000 0.00221 5.31649 d31 3.01422 0.00001 -0.00039 0.00000 -0.00039 3.01382 d32 0.94303 0.00005 -0.00037 0.00000 -0.00037 0.94265 d33 5.09922 -0.00004 -0.00033 0.00000 -0.00033 5.09889 d34 1.09630 0.00001 -0.00008 0.00000 -0.00008 1.09622 d35 -1.04397 -0.00007 -0.00002 0.00000 -0.00002 -1.04398 d36 3.16636 -0.00003 -0.00003 0.00000 -0.00003 3.16633 d37 -3.19463 -0.00009 0.07087 0.00000 0.07087 -3.12376 d38 1.00380 -0.00017 0.06854 0.00000 0.06854 1.07233 d39 -1.10822 0.00033 0.06932 0.00000 0.06932 -1.03889 d5 11.25839 -0.00072 -0.00100 0.00000 -0.00100 11.25740 d9 7.33038 0.00086 0.00000 0.00000 0.00000 7.33038 Item Value Threshold Converged? Maximum Force 0.001872 0.002500 YES RMS Force 0.000324 0.001667 YES Maximum Displacement 0.070872 0.010000 NO RMS Displacement 0.011022 0.006667 NO Predicted change in Energy=-4.834798D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.359697( 1) 3 3 N 2 1.349350( 2) 1 121.533( 42) 4 4 C 3 1.344205( 3) 2 119.553( 43) 1 0.025( 82) 0 5 5 C 4 1.363496( 4) 3 121.424( 44) 2 0.009( 83) 0 6 6 C 1 1.408316( 5) 2 120.530( 45) 3 -0.082( 84) 0 7 7 C 6 1.488262( 6) 1 122.253( 46) 2 180.027( 85) 0 8 8 Si 7 1.945103( 7) 6 110.919( 47) 1 645.001( 86) 0 9 9 C 8 1.883194( 8) 7 106.581( 48) 6 297.052( 87) 0 10 10 C 8 1.878086( 9) 7 109.512( 49) 6 178.487( 88) 0 11 11 C 8 1.882426( 10) 7 111.738( 50) 6 55.921( 89) 0 12 12 Si 7 1.942783( 11) 6 113.195( 51) 1 420.000( 90) 0 13 13 C 12 1.878864( 12) 7 107.389( 52) 6 149.124( 91) 0 14 14 C 12 1.885200( 13) 7 108.068( 53) 6 31.761( 92) 0 15 15 C 12 1.883204( 14) 7 112.466( 54) 6 270.982( 93) 0 16 16 C 3 1.494362( 15) 2 119.289( 55) 1 180.175( 94) 0 17 17 H 1 1.067654( 16) 2 118.945( 56) 3 179.964( 95) 0 18 18 H 2 1.069652( 17) 1 121.982( 57) 6 179.867( 96) 0 19 19 H 4 1.068655( 18) 3 116.835( 58) 2 179.965( 97) 0 20 20 H 5 1.068834( 19) 4 118.964( 59) 3 179.982( 98) 0 21 21 H 7 1.092643( 20) 6 107.461( 60) 1 533.539( 99) 0 22 22 H 9 1.088231( 21) 8 110.240( 61) 7 181.618(100) 0 23 23 H 9 1.087844( 22) 8 112.325( 62) 7 62.225(101) 0 24 24 H 9 1.088121( 23) 8 111.828( 63) 7 300.688(102) 0 25 25 H 10 1.088501( 24) 8 109.130( 64) 7 174.111(103) 0 26 26 H 10 1.087264( 25) 8 112.112( 65) 7 55.602(104) 0 27 27 H 10 1.086204( 26) 8 113.101( 66) 7 293.247(105) 0 28 28 H 11 1.088819( 27) 8 108.729( 67) 7 176.565(106) 0 29 29 H 11 1.086282( 28) 8 113.331( 68) 7 57.799(107) 0 30 30 H 11 1.087038( 29) 8 112.369( 69) 7 294.527(108) 0 31 31 H 13 1.088508( 30) 12 109.578( 70) 7 186.205(109) 0 32 32 H 13 1.085089( 31) 12 113.258( 71) 7 66.521(110) 0 33 33 H 13 1.088185( 32) 12 111.585( 72) 7 304.612(111) 0 34 34 H 14 1.088212( 33) 12 109.727( 73) 7 172.679(112) 0 35 35 H 14 1.088210( 34) 12 111.639( 74) 7 54.010(113) 0 36 36 H 14 1.086963( 35) 12 112.928( 75) 7 292.145(114) 0 37 37 H 15 1.087805( 36) 12 113.066( 76) 7 62.809(115) 0 38 38 H 15 1.086522( 37) 12 112.743( 77) 7 -59.816(116) 0 39 39 H 15 1.088573( 38) 12 109.108( 78) 7 181.417(117) 0 40 40 H 16 1.077633( 39) 3 108.815( 79) 2 -178.978(118) 0 41 41 H 16 1.079445( 40) 3 109.137( 80) 2 61.440(119) 0 42 42 H 16 1.079347( 41) 3 109.101( 81) 2 -59.524(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.359697 3 7 0 1.150108 0.000000 2.065386 4 6 0 2.326747 0.000518 1.415457 5 6 0 2.386441 0.001224 0.053269 6 6 0 1.213065 0.001742 -0.715420 7 6 0 1.257792 0.002408 -2.203010 8 14 0 0.810687 -1.752804 -2.912060 9 6 0 2.141046 -2.935528 -2.297464 10 6 0 0.833776 -1.695568 -4.789132 11 6 0 -0.865908 -2.347141 -2.296169 12 14 0 0.386476 1.548195 -2.994057 13 6 0 1.276643 1.932061 -4.603522 14 6 0 0.597650 3.004861 -1.816131 15 6 0 -1.448167 1.259153 -3.305502 16 6 0 1.091619 -0.003983 3.558597 17 1 0 -0.934286 -0.000587 -0.516715 18 1 0 -0.907291 0.000809 1.926246 19 1 0 3.210084 0.001080 2.016905 20 1 0 3.343356 0.001918 -0.422881 21 1 0 2.302713 0.121064 -2.499540 22 1 0 1.963279 -3.936572 -2.685481 23 1 0 2.157809 -3.010778 -1.212355 24 1 0 3.133356 -2.635248 -2.627858 25 1 0 0.686440 -2.701304 -5.178517 26 1 0 1.785139 -1.338688 -5.176027 27 1 0 0.047715 -1.072681 -5.206217 28 1 0 -1.093769 -3.301281 -2.768634 29 1 0 -1.679152 -1.670168 -2.541830 30 1 0 -0.875309 -2.518596 -1.222778 31 1 0 0.888515 2.858459 -5.023037 32 1 0 1.151882 1.160912 -5.356637 33 1 0 2.343904 2.075020 -4.446476 34 1 0 0.233820 3.915095 -2.288684 35 1 0 1.643576 3.169264 -1.564715 36 1 0 0.045152 2.882524 -0.888086 37 1 0 -2.012620 1.081617 -2.392708 38 1 0 -1.633932 0.426641 -3.978514 39 1 0 -1.874766 2.146201 -3.770421 40 1 0 2.097091 0.014807 3.945853 41 1 0 0.592035 -0.901356 3.890772 42 1 0 0.559510 0.873311 3.893569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359697 0.000000 3 N 2.364015 1.349350 0.000000 4 C 2.723467 2.327415 1.344205 0.000000 5 C 2.387035 2.720635 2.361596 1.363496 0.000000 6 C 1.408316 2.403673 2.781519 2.404356 1.402745 7 C 2.536789 3.778218 4.269755 3.773059 2.522824 8 Si 3.494229 4.688011 5.287958 4.909174 3.788508 9 C 4.298807 5.155214 5.351050 4.737155 3.769705 10 C 5.148390 6.432591 7.068198 6.603226 5.360850 11 C 3.395771 4.429924 5.347574 5.429614 4.648918 12 Si 3.392734 4.636965 5.345839 5.060016 3.959693 13 C 5.153163 6.397082 6.944293 6.407939 5.161926 14 C 3.561560 4.412739 4.939694 4.739095 3.964375 15 C 3.822172 5.044476 6.097781 6.174268 5.250518 16 C 3.722266 2.454956 1.494362 2.473583 3.736833 17 H 1.067654 2.096143 3.318425 3.790465 3.369289 18 H 2.129226 1.069652 2.062098 3.274127 3.789025 19 H 3.791114 3.276669 2.060547 1.068655 2.129379 20 H 3.369994 3.788881 3.316898 2.100710 1.068834 21 H 3.400712 4.495649 4.709745 3.916926 2.556991 22 H 5.153918 5.976164 6.223229 5.696532 4.815189 23 H 3.897529 4.509588 4.563314 4.000230 3.275092 24 H 4.864986 5.715160 5.736231 4.893493 3.833706 25 H 5.880925 7.107496 7.745073 7.312383 6.129049 26 H 5.636493 6.906120 7.391441 6.747923 5.431616 27 H 5.315790 6.653132 7.432505 7.084654 5.855348 28 H 4.445236 5.397954 6.269066 6.333122 5.566106 29 H 3.474178 4.564091 5.658675 5.873545 5.104618 30 H 2.933373 3.711963 4.610603 4.853801 4.314719 31 H 5.847320 7.049790 7.647546 7.189614 6.014687 32 H 5.600724 6.912575 7.512266 6.970515 5.668870 33 H 5.437899 6.596305 6.937953 6.218208 4.954810 34 H 4.541004 5.356616 5.926675 5.781429 5.043502 35 H 3.897936 4.614949 4.844107 4.403305 3.634033 36 H 3.016567 3.655614 4.272337 4.337965 3.830101 37 H 3.308411 4.393299 5.572014 5.873755 5.147989 38 H 4.322075 5.598951 6.667955 6.705481 5.709610 39 H 4.726204 5.868479 6.914672 7.010706 6.113871 40 H 4.468531 3.329596 2.105506 2.540837 3.903348 41 H 4.037457 2.751234 2.110906 3.154328 4.331394 42 H 4.029343 2.737924 2.110387 3.166375 4.341212 6 7 8 9 10 6 C 0.000000 7 C 1.488262 0.000000 8 Si 2.839994 1.945103 0.000000 9 C 3.462884 3.069288 1.883194 0.000000 10 C 4.429430 3.122649 1.878086 3.074876 0.000000 11 C 3.512569 3.168463 1.882426 3.063979 3.086800 12 Si 2.875231 1.942783 3.329155 4.864929 3.734216 13 C 4.341372 3.079996 4.081224 5.455137 3.659272 14 C 3.257150 3.098417 4.886904 6.156458 5.566733 15 C 3.920684 3.180741 3.785381 5.611946 4.017312 16 C 4.275746 5.764007 6.708704 6.632398 8.521298 17 H 2.156526 2.765647 3.442801 4.608971 4.924687 18 H 3.387375 4.662440 5.425479 5.979478 7.141800 19 H 3.384330 4.649638 5.755685 5.327315 7.405916 20 H 2.150284 2.741977 3.960995 3.686218 5.314471 21 H 2.093957 1.092643 2.430575 3.067528 3.271109 22 H 4.467021 4.030639 2.479646 1.088231 3.274633 23 H 3.196054 3.297077 2.507236 1.087844 4.034374 24 H 3.781356 3.264271 2.500853 1.088121 3.292746 25 H 5.244333 4.060806 2.460064 3.235925 1.088501 26 H 4.692657 3.303855 2.499318 3.310996 1.087264 27 H 4.762320 3.411650 2.511544 4.038946 1.086204 28 H 4.521850 4.094402 2.458720 3.289347 3.221204 29 H 3.807358 3.396755 2.518571 4.031720 3.371323 30 H 3.312223 3.444769 2.506530 3.229114 4.039458 31 H 5.178970 4.030626 5.072083 6.524406 4.560358 32 H 4.784173 3.361356 3.818653 5.207476 2.929630 33 H 4.415660 3.241681 4.399707 5.455730 4.076178 34 H 4.329944 4.045366 5.731183 7.111163 6.171850 35 H 3.307542 3.253495 5.170667 6.168702 5.892302 36 H 3.113316 3.390367 5.115544 6.342622 6.066219 37 H 3.792686 3.449098 4.034196 5.779227 4.643013 38 H 4.351288 3.419716 3.444339 5.327342 3.354170 39 H 4.844217 4.106769 4.811516 6.642313 4.809694 40 H 4.744380 6.205892 7.197935 6.905463 8.990067 41 H 4.734794 6.196306 6.859395 6.695637 8.719515 42 H 4.735985 6.197931 7.299052 7.438911 9.058899 11 12 13 14 15 11 C 0.000000 12 Si 4.150802 0.000000 13 C 5.312812 1.878864 0.000000 14 C 5.569234 1.885200 3.062920 0.000000 15 C 3.789873 1.883204 3.092289 3.074262 0.000000 16 C 6.603074 6.770802 8.390631 6.179390 7.427105 17 H 2.945751 3.206299 5.032427 3.614972 3.102958 18 H 4.831498 5.317670 7.151026 5.029370 5.408065 19 H 6.382042 5.956179 7.162188 5.526272 7.184015 20 H 5.171575 4.212489 5.047229 4.300898 5.731391 21 H 4.021636 2.439921 2.959607 3.419149 4.001740 22 H 3.268356 5.715259 6.212182 7.127707 6.246435 23 H 3.279928 5.205412 6.058723 6.243922 5.967968 24 H 4.023324 5.018032 5.311398 6.236950 6.051109 25 H 3.292894 4.787493 4.706063 6.623733 4.873392 26 H 4.042104 3.879606 3.359186 5.618313 4.549935 27 H 3.305652 3.446361 3.301816 5.331179 3.359737 28 H 1.088819 5.075367 6.031048 6.598150 4.605581 29 H 1.086282 3.850868 5.095425 5.250368 3.036029 30 H 1.087038 4.611758 5.989046 5.747195 4.351700 31 H 6.132869 2.466900 1.088508 3.223396 3.311765 32 H 5.073892 2.513488 1.085089 4.030199 3.313165 33 H 5.872156 2.493711 1.088185 3.291310 4.043175 34 H 6.358071 2.474484 3.221549 1.088212 3.304093 35 H 6.104364 2.500237 3.301463 1.088210 4.029608 36 H 5.492005 2.516356 4.027954 1.086963 3.272497 37 H 3.616718 2.516938 4.053419 3.293147 1.087805 38 H 3.333769 2.511789 3.335922 4.037706 1.086522 39 H 4.835426 2.464461 3.266695 3.266403 1.088573 40 H 7.302123 7.310255 8.800046 6.662523 8.166970 41 H 6.518752 7.310501 8.980533 6.915729 7.785665 42 H 7.121515 6.922774 8.592776 6.094723 7.483733 16 17 18 19 20 16 C 0.000000 17 H 4.551096 0.000000 18 H 2.580743 2.443111 0.000000 19 H 2.620064 4.857472 4.118373 0.000000 20 H 4.574114 4.278672 4.856583 2.443423 0.000000 21 H 6.179273 3.797967 5.468654 4.608253 2.325865 22 H 7.430583 5.347093 6.709037 6.258759 4.747176 23 H 5.739300 4.371066 5.321214 4.539459 3.332436 24 H 7.025986 5.286215 6.634417 5.341342 3.443933 25 H 9.152971 5.626102 7.766535 8.089855 6.081340 26 H 8.863186 5.558324 7.712698 7.454107 5.178577 27 H 8.891222 4.909699 7.275744 7.957829 5.907312 28 H 7.462034 3.998894 5.742863 7.233956 6.008474 29 H 6.904242 2.728262 4.832353 6.890556 5.701877 30 H 5.749229 2.615793 4.032962 5.790919 4.978952 31 H 9.048717 5.639475 7.725518 7.944500 5.945377 32 H 8.991219 5.396853 7.656789 7.742773 5.521574 33 H 8.364907 5.522471 7.448772 6.843010 4.635297 34 H 7.091241 4.453865 5.864248 6.535730 5.335110 35 H 6.051651 4.218012 5.360302 5.031832 3.771619 36 H 5.403703 3.067497 4.139069 5.172860 4.403686 37 H 6.799475 2.419363 4.587294 6.920180 5.807964 38 H 8.026339 3.557538 5.964523 7.719497 6.131583 39 H 8.193732 4.009963 6.163663 7.996899 6.559938 40 H 1.077633 5.394812 3.620126 2.227057 4.543036 41 H 1.079445 4.750472 2.630825 3.343643 5.195505 42 H 1.079347 4.737693 2.604443 3.362766 5.209689 21 22 23 24 25 21 H 0.000000 22 H 4.076051 0.000000 23 H 3.389141 1.750724 0.000000 24 H 2.881612 1.750955 1.759648 0.000000 25 H 4.213670 3.061280 4.241597 3.535198 0.000000 26 H 3.092303 3.603270 4.318039 3.161000 1.750391 27 H 3.719697 4.269118 4.915247 4.314016 1.749614 28 H 4.829177 3.123468 3.616512 4.281589 3.055594 29 H 4.366411 4.292380 4.276331 4.909075 3.689361 30 H 4.324089 3.493957 3.072809 4.249382 4.256796 31 H 3.982628 7.265791 7.111986 6.399767 5.565606 32 H 3.250954 5.811865 5.965732 5.077727 3.894236 33 H 2.758659 6.275763 6.029885 5.110502 5.108457 34 H 4.326599 8.049668 7.268283 7.171426 7.234137 35 H 3.255746 7.200779 6.211401 6.086220 6.959830 36 H 3.913953 7.308208 6.268930 6.558172 7.070939 37 H 4.422237 6.409033 5.960991 6.352279 5.418131 38 H 4.216387 5.800818 5.817627 5.824644 4.075313 39 H 4.813279 7.273776 7.028499 7.017763 5.660461 40 H 6.449548 7.720485 5.980382 7.163122 9.623998 41 H 6.693867 7.371564 5.739618 7.208136 9.246661 42 H 6.669069 8.269791 6.611442 7.839878 9.751756 26 27 28 29 30 26 H 0.000000 27 H 1.757929 0.000000 28 H 4.235023 3.494489 0.000000 29 H 4.364652 3.230792 1.747754 0.000000 30 H 4.909006 4.337099 1.746422 1.762354 0.000000 31 H 4.294575 4.024222 6.852312 5.766954 6.816580 32 H 2.584885 2.496148 5.626000 4.894171 5.893817 33 H 3.535231 3.969599 6.598284 5.817137 6.469688 34 H 6.192380 5.781397 7.353158 5.909206 6.615037 35 H 5.777823 5.813898 7.128143 5.951082 6.230044 36 H 6.263595 5.855759 6.563006 5.141507 5.489204 37 H 5.294120 4.099002 4.493929 2.775924 3.952688 38 H 4.029947 2.565767 3.956386 2.542187 4.104146 39 H 5.245482 4.014804 5.593621 4.014022 5.408302 40 H 9.227023 9.441555 8.140170 7.693450 6.478274 41 H 9.155414 9.114870 7.276625 6.864964 5.560302 42 H 9.415555 9.319600 8.034022 7.272912 6.304027 31 32 33 34 35 31 H 0.000000 32 H 1.749947 0.000000 33 H 1.750531 1.756389 0.000000 34 H 3.003630 4.223825 3.534742 0.000000 35 H 3.553409 4.319018 3.161072 1.751516 0.000000 36 H 4.220150 4.914952 4.312594 1.750279 1.759263 37 H 4.300277 4.336501 4.917735 3.617446 4.290876 38 H 3.656160 3.193609 4.331203 4.302713 4.908204 39 H 3.116421 3.556329 4.273090 3.125807 4.276744 40 H 9.486201 9.420366 8.645032 7.586401 6.365739 41 H 9.678848 9.491099 9.024276 7.842971 6.887526 42 H 9.140839 9.273615 8.613044 6.897738 6.019922 36 37 38 39 40 36 H 0.000000 37 H 3.121151 0.000000 38 H 4.289689 1.757037 0.000000 39 H 3.540638 1.746550 1.748768 0.000000 40 H 5.983412 7.629231 8.768451 8.936408 0.000000 41 H 6.119993 7.085092 8.285178 8.606195 1.762833 42 H 5.212075 6.795331 8.184155 8.141419 1.761794 41 42 41 H 0.000000 42 H 1.774967 0.000000 Interatomic angles: C1-C2-N3=121.5326 C2-N3-C4=119.5529 N3-C4-C5=121.4237 C2-C1-C6=120.5305 C1-C6-C7=122.2527 C6-C7-Si8=110.9194 C7-Si8-C9=106.5815 C7-Si8-C10=109.5122 C9-Si8-C10=109.6722 C7-Si8-C11=111.7382 C9-Si8-C11=108.9125 C10-Si8-C11=110.339 C6-C7-Si12=113.1952 Si8-C7-Si12=117.805 C7-Si12-C13=107.3894 C7-Si12-C14=108.0677 C13-Si12-C14=108.9232 C7-Si12-C15=112.4664 C13-Si12-C15=110.564 C14-Si12-C15=109.333 C2-N3-C16=119.2894 C4-N3-C16=121.1576 C2-C1-H17=118.9452 C6-C1-H17=120.5243 C1-C2-H18=121.9823 N3-C2-H18=116.485 N3-C4-H19=116.8353 C5-C4-H19=121.741 C4-C5-H20=118.9636 C6-C7-H21=107.4609 Si8-C7-H21=102.6437 Si12-C7-H21=103.4145 Si8-C9-H22=110.2403 Si8-C9-H23=112.3255 H22-C9-H23=107.1304 Si8-C9-H24=111.8282 H22-C9-H24=107.1311 H23-C9-H24=107.9333 Si8-C10-H25=109.1299 Si8-C10-H26=112.1116 H25-C10-H26=107.1229 Si8-C10-H27=113.1012 H25-C10-H27=107.1296 H26-C10-H27=107.9602 Si8-C11-H28=108.7292 Si8-C11-H29=113.3305 H28-C11-H29=106.9365 Si8-C11-H30=112.3692 H28-C11-H30=106.7652 H29-C11-H30=108.3687 Si12-C13-H31=109.5779 Si12-C13-H32=113.2579 H31-C13-H32=107.2383 Si12-C13-H33=111.5852 H31-C13-H33=107.0692 H32-C13-H33=107.8362 Si12-C14-H34=109.7265 Si12-C14-H35=111.639 H34-C14-H35=107.1759 Si12-C14-H36=112.9279 H34-C14-H36=107.1551 H35-C14-H36=107.9562 Si12-C15-H37=113.0658 Si12-C15-H38=112.7434 H37-C15-H38=107.8181 Si12-C15-H39=109.1078 H37-C15-H39=106.7396 H38-C15-H39=107.0268 N3-C16-H40=108.8151 N3-C16-H41=109.1365 H40-C16-H41=109.6172 N3-C16-H42=109.1012 H40-C16-H42=109.5289 H41-C16-H42=110.612 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.392047 -0.201660 0.927446 2 6 0 -2.741377 -0.217048 1.094328 3 7 0 -3.583203 -0.054095 0.052445 4 6 0 -3.083017 0.127631 -1.181928 5 6 0 -1.738565 0.151222 -1.407792 6 6 0 -0.831360 -0.014989 -0.350888 7 6 0 0.639379 0.007836 -0.577452 8 14 0 1.410566 1.685011 0.035557 9 6 0 0.645399 3.045297 -1.018275 10 6 0 3.270075 1.653089 -0.226000 11 6 0 1.009914 2.016547 1.844726 12 14 0 1.520575 -1.641232 -0.049748 13 6 0 3.005495 -1.870290 -1.177877 14 6 0 0.315251 -3.063569 -0.329263 15 6 0 2.057458 -1.624576 1.755227 16 6 0 -5.057804 -0.075749 0.293696 17 1 0 -0.764305 -0.334094 1.780844 18 1 0 -3.191971 -0.359110 2.053983 19 1 0 -3.788576 0.251559 -1.974930 20 1 0 -1.383798 0.298150 -2.405268 21 1 0 0.804226 0.049168 -1.656797 22 1 0 1.059476 4.013127 -0.742427 23 1 0 -0.432962 3.109917 -0.890339 24 1 0 0.849028 2.899597 -2.077196 25 1 0 3.681799 2.630098 0.020519 26 1 0 3.534409 1.445976 -1.260105 27 1 0 3.776258 0.925050 0.401358 28 1 0 1.513624 2.931507 2.152379 29 1 0 1.348938 1.229045 2.511743 30 1 0 -0.052912 2.172541 2.011220 31 1 0 3.462958 -2.839277 -0.986462 32 1 0 3.773723 -1.117776 -1.033079 33 1 0 2.717302 -1.854802 -2.227092 34 1 0 0.822472 -4.012362 -0.165793 35 1 0 -0.064122 -3.073525 -1.349155 36 1 0 -0.536862 -3.035219 0.344969 37 1 0 1.222346 -1.543248 2.447537 38 1 0 2.754138 -0.821359 1.978851 39 1 0 2.564994 -2.559858 1.984677 40 1 0 -5.565962 0.050731 -0.648149 41 1 0 -5.319568 0.733586 0.958269 42 1 0 -5.331008 -1.026120 0.726299 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5599235 0.3059830 0.2455637 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1428.3305640789 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.68117818 A.U. after 10 cycles Convg = 0.8274D-08 -V/T = 2.0050 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000060879 -0.000142490 -0.000116182 2 6 0.000108041 -0.000014452 0.000021406 3 7 -0.000658752 -0.000226570 -0.000005785 4 6 0.000118969 0.000027788 -0.000045586 5 6 0.000071580 0.000070654 0.000193642 6 6 0.000048373 -0.000256555 -0.000111238 7 6 -0.000316238 0.000375254 -0.000053507 8 14 -0.000038094 -0.000023744 0.000138660 9 6 -0.000066978 0.000032152 0.000046367 10 6 0.000048660 -0.000022368 -0.000001263 11 6 -0.000007496 -0.000041171 0.000010664 12 14 0.000136931 -0.000016476 -0.000053588 13 6 -0.000032716 0.000006820 0.000015647 14 6 -0.000035292 0.000029906 -0.000016870 15 6 -0.000011394 0.000073963 -0.000043136 16 6 0.000391870 0.000155918 0.000014597 17 1 -0.000006543 0.000001191 -0.000037497 18 1 0.000036310 0.000002154 -0.000072340 19 1 0.000034576 -0.000027355 0.000070848 20 1 0.000029757 -0.000028552 -0.000034322 21 1 0.000047378 -0.000104799 0.000032769 22 1 0.000025315 -0.000008186 0.000020076 23 1 -0.000025118 0.000085080 0.000053879 24 1 0.000003445 0.000037463 0.000023533 25 1 -0.000001576 0.000001173 0.000003674 26 1 0.000000324 0.000010214 -0.000017144 27 1 0.000007718 -0.000019459 0.000014265 28 1 -0.000001308 0.000007475 -0.000015612 29 1 0.000021878 -0.000009225 0.000006296 30 1 -0.000007896 -0.000045373 -0.000033140 31 1 -0.000019674 -0.000012310 -0.000015613 32 1 0.000007711 -0.000023099 0.000006087 33 1 -0.000010484 0.000027325 0.000008822 34 1 -0.000002344 0.000007790 0.000019059 35 1 0.000008202 0.000002185 -0.000027989 36 1 0.000007915 0.000039767 -0.000019839 37 1 0.000028025 0.000004275 0.000000605 38 1 0.000012959 0.000039674 0.000008896 39 1 -0.000031122 0.000009839 0.000009883 40 1 0.000098828 -0.000041124 0.000047960 41 1 -0.000012939 0.000085798 -0.000038319 42 1 -0.000069680 -0.000070551 -0.000008667 ------------------------------------------------------------------- Cartesian Forces: Max 0.000658752 RMS 0.000100087 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000143( 1) 3 N 2 0.000105( 2) 1 0.000426( 42) 4 C 3 0.000134( 3) 2 0.001046( 43) 1 0.000143( 82) 0 5 C 4 -0.000155( 4) 3 0.000244( 44) 2 0.000095( 83) 0 6 C 1 -0.000180( 5) 2 0.000189( 45) 3 -0.000127( 84) 0 7 C 6 -0.000129( 6) 1 0.000062( 46) 2 -0.000164( 85) 0 8 Si 7 -0.000085( 7) 6 -0.001142( 47) 1 -0.000537( 86) 0 9 C 8 -0.000090( 8) 7 -0.000757( 48) 6 0.000524( 87) 0 10 C 8 0.000000( 9) 7 0.000076( 49) 6 0.000150( 88) 0 11 C 8 0.000013( 10) 7 0.000382( 50) 6 -0.000055( 89) 0 12 Si 7 0.000169( 11) 6 0.000343( 51) 1 0.000655( 90) 0 13 C 12 -0.000039( 12) 7 0.000098( 52) 6 0.000064( 91) 0 14 C 12 0.000031( 13) 7 0.000303( 53) 6 0.000161( 92) 0 15 C 12 -0.000014( 14) 7 0.000388( 54) 6 0.000086( 93) 0 16 C 3 -0.000001( 15) 2 0.001038( 55) 1 -0.000255( 94) 0 17 H 1 0.000024( 16) 2 0.000060( 56) 3 0.000002( 95) 0 18 H 2 -0.000069( 17) 1 -0.000085( 57) 6 -0.000004( 96) 0 19 H 4 0.000068( 18) 3 -0.000079( 58) 2 0.000049( 97) 0 20 H 5 0.000042( 19) 4 0.000035( 59) 3 0.000051( 98) 0 21 H 7 0.000025( 20) 6 -0.000084( 60) 1 0.000216( 99) 0 22 H 9 -0.000004( 21) 8 0.000068( 61) 7 -0.000007( 100) 0 23 H 9 0.000047( 22) 8 -0.000159( 62) 7 -0.000096( 101) 0 24 H 9 0.000006( 23) 8 -0.000035( 63) 7 0.000077( 102) 0 25 H 10 -0.000002( 24) 8 -0.000006( 64) 7 0.000003( 103) 0 26 H 10 0.000010( 25) 8 0.000031( 65) 7 -0.000017( 104) 0 27 H 10 -0.000022( 26) 8 -0.000013( 66) 7 -0.000019( 105) 0 28 H 11 0.000000( 27) 8 -0.000014( 67) 7 -0.000031( 106) 0 29 H 11 -0.000024( 28) 8 -0.000012( 68) 7 -0.000008( 107) 0 30 H 11 -0.000025( 29) 8 0.000045( 69) 7 -0.000087( 108) 0 31 H 13 0.000003( 30) 12 0.000001( 70) 7 -0.000054( 109) 0 32 H 13 0.000011( 31) 12 -0.000024( 71) 7 -0.000036( 110) 0 33 H 13 -0.000005( 32) 12 -0.000011( 72) 7 -0.000057( 111) 0 34 H 14 -0.000001( 33) 12 0.000039( 73) 7 0.000015( 112) 0 35 H 14 0.000002( 34) 12 -0.000034( 74) 7 0.000046( 113) 0 36 H 14 -0.000025( 35) 12 0.000065( 75) 7 -0.000037( 114) 0 37 H 15 -0.000015( 36) 12 -0.000050( 76) 7 -0.000001( 115) 0 38 H 15 -0.000038( 37) 12 -0.000012( 77) 7 -0.000035( 116) 0 39 H 15 0.000016( 38) 12 0.000048( 78) 7 -0.000037( 117) 0 40 H 16 0.000109( 39) 3 0.000020( 79) 2 -0.000083( 118) 0 41 H 16 -0.000077( 40) 3 -0.000027( 80) 2 -0.000103( 119) 0 42 H 16 -0.000026( 41) 3 0.000006( 81) 2 0.000185( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.001141921 RMS 0.000232100 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 17 out of a maximum of 130 on scan point 24 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 11 13 14 16 17 Eigenvalues --- 0.00037 0.00254 0.00414 0.00450 0.00715 Eigenvalues --- 0.00771 0.01573 0.02883 0.03635 0.04206 Eigenvalues --- 0.05375 0.07443 0.07913 0.07966 0.08149 Eigenvalues --- 0.08231 0.08300 0.08408 0.08887 0.09030 Eigenvalues --- 0.09153 0.09335 0.09515 0.09991 0.10205 Eigenvalues --- 0.10909 0.11718 0.12999 0.13553 0.16385 Eigenvalues --- 0.17401 0.17801 0.18327 0.18540 0.18754 Eigenvalues --- 0.18969 0.19571 0.19931 0.20059 0.20263 Eigenvalues --- 0.20688 0.21822 0.22068 0.22997 0.23268 Eigenvalues --- 0.24295 0.24573 0.26946 0.28415 0.29485 Eigenvalues --- 0.29968 0.30218 0.30400 0.30751 0.31244 Eigenvalues --- 0.31686 0.31772 0.32060 0.32504 0.32727 Eigenvalues --- 0.33192 0.33332 0.33433 0.33733 0.33937 Eigenvalues --- 0.34121 0.34215 0.34798 0.35120 0.35190 Eigenvalues --- 0.35678 0.36398 0.36574 0.37455 0.37618 Eigenvalues --- 0.38190 0.38396 0.38414 0.38428 0.38469 Eigenvalues --- 0.38502 0.38529 0.38568 0.38628 0.38641 Eigenvalues --- 0.38702 0.38877 0.39140 0.39290 0.39426 Eigenvalues --- 0.39579 0.39920 0.40222 0.40626 0.40821 Eigenvalues --- 0.41177 0.41257 0.41305 0.41329 0.41608 Eigenvalues --- 0.43439 0.44869 0.46995 0.47282 0.49141 Eigenvalues --- 0.51173 0.51789 0.54065 0.56287 0.58157 Eigenvalues --- 0.61627 0.68695 0.74240 0.78209 0.83956 Eigenvalues --- 1.15571 2.15742 3.50403 24.157761000.00000 RFO step: Lambda=-8.58699434D-06. Quartic linear search produced a step of 0.15483. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.56946 0.00014 0.00004 0.00031 0.00036 2.56981 r2 2.54990 0.00011 -0.00006 -0.00043 -0.00048 2.54942 r3 2.54018 0.00013 0.00006 0.00044 0.00050 2.54068 r4 2.57663 -0.00015 -0.00004 -0.00032 -0.00036 2.57627 r5 2.66133 -0.00018 -0.00005 -0.00036 -0.00041 2.66092 r6 2.81241 -0.00013 0.00000 -0.00003 -0.00003 2.81238 r7 3.67571 -0.00009 -0.00001 0.00007 0.00006 3.67577 r8 3.55872 -0.00009 0.00000 -0.00001 -0.00001 3.55871 r9 3.54907 0.00000 -0.00001 -0.00010 -0.00011 3.54896 r10 3.55727 0.00001 0.00000 0.00002 0.00002 3.55729 r11 3.67133 0.00017 0.00000 -0.00017 -0.00017 3.67116 r12 3.55054 -0.00004 0.00000 -0.00005 -0.00005 3.55048 r13 3.56251 0.00003 0.00000 -0.00001 -0.00001 3.56250 r14 3.55874 -0.00001 -0.00001 -0.00010 -0.00011 3.55863 r15 2.82394 0.00000 0.00000 -0.00003 -0.00003 2.82390 r16 2.01757 0.00002 0.00000 0.00001 0.00001 2.01758 r17 2.02135 -0.00007 -0.00001 -0.00009 -0.00011 2.02124 r18 2.01947 0.00007 0.00001 0.00011 0.00013 2.01959 r19 2.01980 0.00004 0.00000 0.00001 0.00001 2.01982 r20 2.06480 0.00003 0.00001 0.00013 0.00014 2.06493 r21 2.05646 0.00000 0.00000 -0.00002 -0.00002 2.05644 r22 2.05573 0.00005 0.00000 0.00000 0.00000 2.05573 r23 2.05625 0.00001 0.00000 0.00001 0.00001 2.05626 r24 2.05697 0.00000 0.00000 0.00000 0.00000 2.05696 r25 2.05463 0.00001 0.00000 0.00000 0.00000 2.05463 r26 2.05263 -0.00002 0.00000 0.00002 0.00002 2.05265 r27 2.05757 0.00000 0.00000 0.00001 0.00002 2.05759 r28 2.05278 -0.00002 0.00000 -0.00005 -0.00005 2.05273 r29 2.05420 -0.00003 0.00000 -0.00001 -0.00001 2.05419 r30 2.05698 0.00000 0.00000 0.00001 0.00001 2.05699 r31 2.05052 0.00001 0.00001 0.00003 0.00003 2.05056 r32 2.05637 -0.00001 0.00000 -0.00001 -0.00001 2.05636 r33 2.05642 0.00000 0.00000 -0.00001 -0.00001 2.05641 r34 2.05642 0.00000 0.00000 0.00000 0.00000 2.05642 r35 2.05406 -0.00003 0.00000 0.00001 0.00001 2.05407 r36 2.05565 -0.00001 0.00000 -0.00004 -0.00004 2.05561 r37 2.05323 -0.00004 0.00001 0.00007 0.00008 2.05330 r38 2.05711 0.00002 0.00000 0.00002 0.00003 2.05713 r39 2.03643 0.00011 0.00002 0.00019 0.00021 2.03664 r40 2.03986 -0.00008 0.00002 -0.00011 -0.00009 2.03977 r41 2.03967 -0.00003 -0.00004 -0.00004 -0.00008 2.03959 a1 2.12114 0.00043 0.00000 -0.00002 -0.00002 2.12112 a2 2.08659 0.00105 0.00000 0.00004 0.00004 2.08663 a3 2.11924 0.00024 0.00000 -0.00001 -0.00001 2.11923 a4 2.10365 0.00019 0.00001 0.00003 0.00004 2.10369 a5 2.13371 0.00006 0.00003 -0.00001 0.00001 2.13372 a6 1.93591 -0.00114 0.00000 -0.00082 -0.00082 1.93509 a7 1.86020 -0.00076 -0.00001 -0.00059 -0.00060 1.85960 a8 1.91135 0.00008 0.00002 0.00009 0.00010 1.91145 a9 1.95020 0.00038 0.00000 0.00040 0.00040 1.95060 a10 1.97563 0.00034 0.00004 0.00089 0.00093 1.97656 a11 1.87430 0.00010 0.00001 -0.00006 -0.00005 1.87425 a12 1.88614 0.00030 0.00001 0.00013 0.00014 1.88628 a13 1.96291 0.00039 0.00004 0.00052 0.00056 1.96347 a14 2.08199 0.00104 0.00024 0.00173 0.00197 2.08397 a15 2.07599 0.00006 -0.00001 0.00000 -0.00001 2.07598 a16 2.12899 -0.00009 -0.00004 -0.00021 -0.00025 2.12874 a17 2.03916 -0.00008 -0.00003 -0.00029 -0.00033 2.03883 a18 2.07631 0.00004 0.00002 0.00014 0.00015 2.07646 a19 1.87555 -0.00008 -0.00004 -0.00035 -0.00039 1.87516 a20 1.92406 0.00007 0.00000 0.00033 0.00034 1.92439 a21 1.96045 -0.00016 0.00000 -0.00032 -0.00032 1.96013 a22 1.95177 -0.00003 0.00000 -0.00002 -0.00002 1.95175 a23 1.90468 -0.00001 0.00000 0.00006 0.00006 1.90473 a24 1.95672 0.00003 0.00001 0.00018 0.00019 1.95690 a25 1.97399 -0.00001 -0.00001 -0.00030 -0.00031 1.97368 a26 1.89768 -0.00001 0.00000 -0.00019 -0.00019 1.89749 a27 1.97799 -0.00001 0.00001 0.00014 0.00015 1.97814 a28 1.96121 0.00004 0.00000 0.00006 0.00006 1.96127 a29 1.91250 0.00000 -0.00002 -0.00010 -0.00012 1.91238 a30 1.97672 -0.00002 -0.00002 -0.00006 -0.00008 1.97664 a31 1.94753 -0.00001 0.00003 0.00014 0.00017 1.94770 a32 1.91509 0.00004 0.00001 0.00009 0.00010 1.91519 a33 1.94847 -0.00003 -0.00001 -0.00012 -0.00013 1.94834 a34 1.97096 0.00006 0.00000 0.00005 0.00005 1.97102 a35 1.97337 -0.00005 -0.00004 -0.00027 -0.00030 1.97307 a36 1.96774 -0.00001 -0.00001 -0.00017 -0.00018 1.96756 a37 1.90429 0.00005 0.00003 0.00027 0.00030 1.90459 a38 1.89918 0.00002 0.00003 0.00026 0.00029 1.89947 a39 1.90479 -0.00003 0.00005 -0.00028 -0.00023 1.90456 a40 1.90417 0.00001 -0.00008 -0.00005 -0.00013 1.90404 d1 0.00044 0.00014 -0.00002 0.00001 -0.00001 0.00043 d2 0.00015 0.00010 0.00002 -0.00005 -0.00003 0.00012 d3 -0.00144 -0.00013 0.00003 0.00017 0.00020 -0.00123 d4 3.14207 -0.00016 0.00000 -0.00080 -0.00081 3.14126 d6 5.18454 0.00052 0.00007 0.00287 0.00295 5.18749 d7 3.11519 0.00015 0.00005 0.00261 0.00266 3.11785 d8 0.97600 -0.00005 0.00001 0.00219 0.00221 0.97821 d10 2.60270 0.00006 -0.00002 0.00067 0.00065 2.60335 d11 0.55433 0.00016 -0.00004 0.00067 0.00063 0.55497 d12 4.72952 0.00009 -0.00006 0.00018 0.00012 4.72964 d13 3.14465 -0.00026 0.00086 -0.00370 -0.00284 3.14181 d14 3.14096 0.00000 0.00008 -0.00016 -0.00008 3.14088 d15 3.13927 0.00000 -0.00001 0.00009 0.00009 3.13935 d16 3.14098 0.00005 -0.00001 0.00010 0.00009 3.14107 d17 3.14127 0.00005 -0.00008 0.00031 0.00023 3.14151 d18 9.31201 0.00022 -0.00012 -0.00055 -0.00067 9.31134 d19 3.16983 -0.00001 -0.00005 -0.00091 -0.00096 3.16887 d20 1.08603 -0.00010 -0.00004 -0.00093 -0.00097 1.08506 d21 5.24799 0.00008 -0.00004 -0.00061 -0.00065 5.24734 d22 3.03881 0.00000 0.00006 -0.00094 -0.00088 3.03793 d23 0.97044 -0.00002 0.00004 -0.00118 -0.00114 0.96930 d24 5.11813 -0.00002 0.00005 -0.00112 -0.00107 5.11706 d25 3.08164 -0.00003 0.00001 -0.00164 -0.00163 3.08000 d26 1.00879 -0.00001 0.00000 -0.00162 -0.00162 1.00717 d27 5.14047 -0.00009 0.00000 -0.00182 -0.00182 5.13865 d28 3.24989 -0.00005 0.00034 -0.00089 -0.00056 3.24933 d29 1.16102 -0.00004 0.00037 -0.00076 -0.00039 1.16063 d30 5.31649 -0.00006 0.00034 -0.00091 -0.00057 5.31592 d31 3.01382 0.00002 -0.00006 -0.00130 -0.00136 3.01246 d32 0.94265 0.00005 -0.00006 -0.00124 -0.00130 0.94135 d33 5.09889 -0.00004 -0.00005 -0.00126 -0.00131 5.09758 d34 1.09622 0.00000 -0.00001 -0.00150 -0.00152 1.09470 d35 -1.04398 -0.00003 0.00000 -0.00141 -0.00141 -1.04539 d36 3.16633 -0.00004 0.00000 -0.00141 -0.00142 3.16491 d37 -3.12376 -0.00008 0.01097 -0.01625 -0.00528 -3.12904 d38 1.07233 -0.00010 0.01061 -0.01584 -0.00523 1.06711 d39 -1.03889 0.00019 0.01073 -0.01489 -0.00416 -1.04305 d5 11.25740 -0.00054 -0.00015 -0.00168 -0.00183 11.25556 d9 7.33038 0.00065 0.00000 0.00000 0.00000 7.33038 Item Value Threshold Converged? Maximum Force 0.001142 0.002500 YES RMS Force 0.000225 0.001667 YES Maximum Displacement 0.005279 0.010000 YES RMS Displacement 0.001086 0.006667 YES Predicted change in Energy=-4.612499D-06 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! r1 1.3597 -DE/DX = 0.0001 ! ! r2 1.3493 -DE/DX = 0.0001 ! ! r3 1.3442 -DE/DX = 0.0001 ! ! r4 1.3635 -DE/DX = -0.0002 ! ! r5 1.4083 -DE/DX = -0.0002 ! ! r6 1.4883 -DE/DX = -0.0001 ! ! r7 1.9451 -DE/DX = -0.0001 ! ! r8 1.8832 -DE/DX = -0.0001 ! ! r9 1.8781 -DE/DX = 0.0 ! ! r10 1.8824 -DE/DX = 0.0 ! ! r11 1.9428 -DE/DX = 0.0002 ! ! r12 1.8789 -DE/DX = 0.0 ! ! r13 1.8852 -DE/DX = 0.0 ! ! r14 1.8832 -DE/DX = 0.0 ! ! r15 1.4944 -DE/DX = 0.0 ! ! r16 1.0677 -DE/DX = 0.0 ! ! r17 1.0697 -DE/DX = -0.0001 ! ! r18 1.0687 -DE/DX = 0.0001 ! ! r19 1.0688 -DE/DX = 0.0 ! ! r20 1.0926 -DE/DX = 0.0 ! ! r21 1.0882 -DE/DX = 0.0 ! ! r22 1.0878 -DE/DX = 0.0 ! ! r23 1.0881 -DE/DX = 0.0 ! ! r24 1.0885 -DE/DX = 0.0 ! ! r25 1.0873 -DE/DX = 0.0 ! ! r26 1.0862 -DE/DX = 0.0 ! ! r27 1.0888 -DE/DX = 0.0 ! ! r28 1.0863 -DE/DX = 0.0 ! ! r29 1.087 -DE/DX = 0.0 ! ! r30 1.0885 -DE/DX = 0.0 ! ! r31 1.0851 -DE/DX = 0.0 ! ! r32 1.0882 -DE/DX = 0.0 ! ! r33 1.0882 -DE/DX = 0.0 ! ! r34 1.0882 -DE/DX = 0.0 ! ! r35 1.087 -DE/DX = 0.0 ! ! r36 1.0878 -DE/DX = 0.0 ! ! r37 1.0865 -DE/DX = 0.0 ! ! r38 1.0886 -DE/DX = 0.0 ! ! r39 1.0776 -DE/DX = 0.0001 ! ! r40 1.0794 -DE/DX = -0.0001 ! ! r41 1.0793 -DE/DX = 0.0 ! ! a1 121.5326 -DE/DX = 0.0004 ! ! a2 119.5529 -DE/DX = 0.001 ! ! a3 121.4237 -DE/DX = 0.0002 ! ! a4 120.5305 -DE/DX = 0.0002 ! ! a5 122.2527 -DE/DX = 0.0001 ! ! a6 110.9194 -DE/DX = -0.0011 ! ! a7 106.5815 -DE/DX = -0.0008 ! ! a8 109.5122 -DE/DX = 0.0001 ! ! a9 111.7382 -DE/DX = 0.0004 ! ! a10 113.1952 -DE/DX = 0.0003 ! ! a11 107.3894 -DE/DX = 0.0001 ! ! a12 108.0677 -DE/DX = 0.0003 ! ! a13 112.4664 -DE/DX = 0.0004 ! ! a14 119.2894 -DE/DX = 0.001 ! ! a15 118.9452 -DE/DX = 0.0001 ! ! a16 121.9823 -DE/DX = -0.0001 ! ! a17 116.8353 -DE/DX = -0.0001 ! ! a18 118.9636 -DE/DX = 0.0 ! ! a19 107.4609 -DE/DX = -0.0001 ! ! a20 110.2403 -DE/DX = 0.0001 ! ! a21 112.3255 -DE/DX = -0.0002 ! ! a22 111.8282 -DE/DX = 0.0 ! ! a23 109.1299 -DE/DX = 0.0 ! ! a24 112.1116 -DE/DX = 0.0 ! ! a25 113.1012 -DE/DX = 0.0 ! ! a26 108.7292 -DE/DX = 0.0 ! ! a27 113.3305 -DE/DX = 0.0 ! ! a28 112.3692 -DE/DX = 0.0 ! ! a29 109.5779 -DE/DX = 0.0 ! ! a30 113.2579 -DE/DX = 0.0 ! ! a31 111.5852 -DE/DX = 0.0 ! ! a32 109.7265 -DE/DX = 0.0 ! ! a33 111.639 -DE/DX = 0.0 ! ! a34 112.9279 -DE/DX = 0.0001 ! ! a35 113.0658 -DE/DX = 0.0 ! ! a36 112.7434 -DE/DX = 0.0 ! ! a37 109.1078 -DE/DX = 0.0 ! ! a38 108.8151 -DE/DX = 0.0 ! ! a39 109.1365 -DE/DX = 0.0 ! ! a40 109.1012 -DE/DX = 0.0 ! ! d1 0.0254 -DE/DX = 0.0001 ! ! d2 0.0087 -DE/DX = 0.0001 ! ! d3 -0.0823 -DE/DX = -0.0001 ! ! d4 180.0274 -DE/DX = -0.0002 ! ! d6 297.0522 -DE/DX = 0.0005 ! ! d7 178.487 -DE/DX = 0.0002 ! ! d8 55.9208 -DE/DX = -0.0001 ! ! d10 149.124 -DE/DX = 0.0001 ! ! d11 31.761 -DE/DX = 0.0002 ! ! d12 270.9817 -DE/DX = 0.0001 ! ! d13 180.1751 -DE/DX = -0.0003 ! ! d14 179.964 -DE/DX = 0.0 ! ! d15 179.8666 -DE/DX = 0.0 ! ! d16 179.9649 -DE/DX = 0.0 ! ! d17 179.9816 -DE/DX = 0.0001 ! ! d18 533.539 -DE/DX = 0.0002 ! ! d19 181.6176 -DE/DX = 0.0 ! ! d20 62.2251 -DE/DX = -0.0001 ! ! d21 300.6879 -DE/DX = 0.0001 ! ! d22 174.1111 -DE/DX = 0.0 ! ! d23 55.6019 -DE/DX = 0.0 ! ! d24 293.2472 -DE/DX = 0.0 ! ! d25 176.5647 -DE/DX = 0.0 ! ! d26 57.7994 -DE/DX = 0.0 ! ! d27 294.5273 -DE/DX = -0.0001 ! ! d28 186.205 -DE/DX = -0.0001 ! ! d29 66.5215 -DE/DX = 0.0 ! ! d30 304.6124 -DE/DX = -0.0001 ! ! d31 172.6793 -DE/DX = 0.0 ! ! d32 54.01 -DE/DX = 0.0 ! ! d33 292.1449 -DE/DX = 0.0 ! ! d34 62.8088 -DE/DX = 0.0 ! ! d35 -59.8159 -DE/DX = 0.0 ! ! d36 181.4174 -DE/DX = 0.0 ! ! d37 -178.9781 -DE/DX = -0.0001 ! ! d38 61.4402 -DE/DX = -0.0001 ! ! d39 -59.5242 -DE/DX = 0.0002 ! ! d5 645.0012 -DE/DX = -0.0005 ! ! d9 420.0 -DE/DX = 0.0007 ! ------------------------------------------------------------------------ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.359697( 1) 3 3 N 2 1.349350( 2) 1 121.533( 42) 4 4 C 3 1.344205( 3) 2 119.553( 43) 1 0.025( 82) 0 5 5 C 4 1.363496( 4) 3 121.424( 44) 2 0.009( 83) 0 6 6 C 1 1.408316( 5) 2 120.530( 45) 3 -0.082( 84) 0 7 7 C 6 1.488262( 6) 1 122.253( 46) 2 180.027( 85) 0 8 8 Si 7 1.945103( 7) 6 110.919( 47) 1 645.001( 86) 0 9 9 C 8 1.883194( 8) 7 106.581( 48) 6 297.052( 87) 0 10 10 C 8 1.878086( 9) 7 109.512( 49) 6 178.487( 88) 0 11 11 C 8 1.882426( 10) 7 111.738( 50) 6 55.921( 89) 0 12 12 Si 7 1.942783( 11) 6 113.195( 51) 1 435.000( 90) 0 13 13 C 12 1.878864( 12) 7 107.389( 52) 6 149.124( 91) 0 14 14 C 12 1.885200( 13) 7 108.068( 53) 6 31.761( 92) 0 15 15 C 12 1.883204( 14) 7 112.466( 54) 6 270.982( 93) 0 16 16 C 3 1.494362( 15) 2 119.289( 55) 1 180.175( 94) 0 17 17 H 1 1.067654( 16) 2 118.945( 56) 3 179.964( 95) 0 18 18 H 2 1.069652( 17) 1 121.982( 57) 6 179.867( 96) 0 19 19 H 4 1.068655( 18) 3 116.835( 58) 2 179.965( 97) 0 20 20 H 5 1.068834( 19) 4 118.964( 59) 3 179.982( 98) 0 21 21 H 7 1.092643( 20) 6 107.461( 60) 1 533.539( 99) 0 22 22 H 9 1.088231( 21) 8 110.240( 61) 7 181.618(100) 0 23 23 H 9 1.087844( 22) 8 112.325( 62) 7 62.225(101) 0 24 24 H 9 1.088121( 23) 8 111.828( 63) 7 300.688(102) 0 25 25 H 10 1.088501( 24) 8 109.130( 64) 7 174.111(103) 0 26 26 H 10 1.087264( 25) 8 112.112( 65) 7 55.602(104) 0 27 27 H 10 1.086204( 26) 8 113.101( 66) 7 293.247(105) 0 28 28 H 11 1.088819( 27) 8 108.729( 67) 7 176.565(106) 0 29 29 H 11 1.086282( 28) 8 113.331( 68) 7 57.799(107) 0 30 30 H 11 1.087038( 29) 8 112.369( 69) 7 294.527(108) 0 31 31 H 13 1.088508( 30) 12 109.578( 70) 7 186.205(109) 0 32 32 H 13 1.085089( 31) 12 113.258( 71) 7 66.521(110) 0 33 33 H 13 1.088185( 32) 12 111.585( 72) 7 304.612(111) 0 34 34 H 14 1.088212( 33) 12 109.727( 73) 7 172.679(112) 0 35 35 H 14 1.088210( 34) 12 111.639( 74) 7 54.010(113) 0 36 36 H 14 1.086963( 35) 12 112.928( 75) 7 292.145(114) 0 37 37 H 15 1.087805( 36) 12 113.066( 76) 7 62.809(115) 0 38 38 H 15 1.086522( 37) 12 112.743( 77) 7 -59.816(116) 0 39 39 H 15 1.088573( 38) 12 109.108( 78) 7 181.417(117) 0 40 40 H 16 1.077633( 39) 3 108.815( 79) 2 -178.978(118) 0 41 41 H 16 1.079445( 40) 3 109.137( 80) 2 61.440(119) 0 42 42 H 16 1.079347( 41) 3 109.101( 81) 2 -59.524(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.359697 3 7 0 1.150108 0.000000 2.065386 4 6 0 2.326747 0.000518 1.415457 5 6 0 2.386441 0.001224 0.053269 6 6 0 1.213065 0.001742 -0.715420 7 6 0 1.257792 0.002408 -2.203010 8 14 0 0.810687 -1.752804 -2.912060 9 6 0 2.141046 -2.935528 -2.297464 10 6 0 0.833776 -1.695568 -4.789132 11 6 0 -0.865908 -2.347141 -2.296169 12 14 0 0.816755 1.727099 -2.981039 13 6 0 1.777387 1.880142 -4.588489 14 6 0 1.396514 3.070320 -1.792083 15 6 0 -1.029923 1.924959 -3.292628 16 6 0 1.091619 -0.003983 3.558597 17 1 0 -0.934286 -0.000587 -0.516715 18 1 0 -0.907291 0.000809 1.926246 19 1 0 3.210084 0.001080 2.016905 20 1 0 3.343356 0.001918 -0.422881 21 1 0 2.302713 0.121064 -2.499540 22 1 0 1.963279 -3.936572 -2.685481 23 1 0 2.157809 -3.010778 -1.212355 24 1 0 3.133356 -2.635248 -2.627858 25 1 0 0.686440 -2.701304 -5.178517 26 1 0 1.785139 -1.338688 -5.176027 27 1 0 0.047715 -1.072681 -5.206217 28 1 0 -1.093769 -3.301281 -2.768634 29 1 0 -1.679152 -1.670168 -2.541830 30 1 0 -0.875309 -2.518596 -1.222778 31 1 0 1.642514 2.878652 -5.000358 32 1 0 1.458059 1.173414 -5.347426 33 1 0 2.845156 1.740903 -4.431554 34 1 0 1.280980 4.047345 -2.257140 35 1 0 2.449137 2.956578 -1.540589 36 1 0 0.830334 3.087850 -0.864386 37 1 0 -1.621918 1.892383 -2.380598 38 1 0 -1.424126 1.174117 -3.971871 39 1 0 -1.212096 2.895767 -3.750161 40 1 0 2.097091 0.014807 3.945853 41 1 0 0.592035 -0.901356 3.890772 42 1 0 0.559510 0.873311 3.893569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359697 0.000000 3 N 2.364015 1.349350 0.000000 4 C 2.723467 2.327415 1.344205 0.000000 5 C 2.387035 2.720635 2.361596 1.363496 0.000000 6 C 1.408316 2.403673 2.781519 2.404356 1.402745 7 C 2.536789 3.778218 4.269755 3.773059 2.522824 8 Si 3.494229 4.688011 5.287958 4.909174 3.788508 9 C 4.298807 5.155214 5.351050 4.737155 3.769705 10 C 5.148390 6.432591 7.068198 6.603226 5.360850 11 C 3.395771 4.429924 5.347574 5.429614 4.648918 12 Si 3.540700 4.742569 5.344193 4.958865 3.827477 13 C 5.267663 6.486521 6.942799 6.315232 5.044521 14 C 3.819513 4.616366 4.936359 4.536224 3.715458 15 C 3.950647 5.139099 6.096418 6.093995 5.154350 16 C 3.722266 2.454956 1.494362 2.473583 3.736833 17 H 1.067654 2.096143 3.318425 3.790465 3.369289 18 H 2.129226 1.069652 2.062098 3.274127 3.789025 19 H 3.791114 3.276669 2.060547 1.068655 2.129379 20 H 3.369994 3.788881 3.316898 2.100710 1.068834 21 H 3.400712 4.495649 4.709745 3.916926 2.556991 22 H 5.153918 5.976164 6.223229 5.696532 4.815189 23 H 3.897529 4.509588 4.563314 4.000230 3.275092 24 H 4.864986 5.715160 5.736231 4.893493 3.833706 25 H 5.880925 7.107496 7.745073 7.312383 6.129049 26 H 5.636493 6.906120 7.391441 6.747923 5.431616 27 H 5.315790 6.653132 7.432505 7.084654 5.855348 28 H 4.445236 5.397954 6.269066 6.333122 5.566106 29 H 3.474178 4.564091 5.658675 5.873545 5.104618 30 H 2.933373 3.711963 4.610603 4.853801 4.314719 31 H 5.999006 7.171805 7.645511 7.065020 5.862778 32 H 5.665492 6.963357 7.511425 6.918590 5.603876 33 H 5.546560 6.683132 6.936437 6.122518 4.832240 34 H 4.807972 5.577044 5.923036 5.564028 4.788646 35 H 4.136791 4.811578 4.840649 4.182281 3.358338 36 H 3.312316 3.894974 4.268564 4.119290 3.576426 37 H 3.446589 4.494612 5.570638 5.794924 5.056395 38 H 4.379777 5.642013 6.667361 6.668559 5.665496 39 H 4.890639 5.997107 6.912746 6.898513 5.982802 40 H 4.468531 3.329596 2.105506 2.540837 3.903348 41 H 4.037457 2.751234 2.110906 3.154328 4.331394 42 H 4.029343 2.737924 2.110387 3.166375 4.341212 6 7 8 9 10 6 C 0.000000 7 C 1.488262 0.000000 8 Si 2.839994 1.945103 0.000000 9 C 3.462884 3.069288 1.883194 0.000000 10 C 4.429430 3.122649 1.878086 3.074876 0.000000 11 C 3.512569 3.168463 1.882426 3.063979 3.086800 12 Si 2.875231 1.942783 3.480593 4.895009 3.870935 13 C 4.341372 3.079996 4.116214 5.345252 3.703560 14 C 3.257150 3.098417 4.985988 6.072886 5.657973 15 C 3.920684 3.180741 4.130208 5.888101 4.338330 16 C 4.275746 5.764007 6.708704 6.632398 8.521298 17 H 2.156526 2.765647 3.442801 4.608971 4.924687 18 H 3.387375 4.662440 5.425479 5.979478 7.141800 19 H 3.384330 4.649638 5.755685 5.327315 7.405916 20 H 2.150284 2.741977 3.960995 3.686218 5.314471 21 H 2.093957 1.092643 2.430575 3.067528 3.271109 22 H 4.467021 4.030639 2.479646 1.088231 3.274633 23 H 3.196054 3.297077 2.507236 1.087844 4.034374 24 H 3.781356 3.264271 2.500853 1.088121 3.292746 25 H 5.244333 4.060806 2.460064 3.235925 1.088501 26 H 4.692657 3.303855 2.499318 3.310996 1.087264 27 H 4.762320 3.411650 2.511544 4.038946 1.086204 28 H 4.521850 4.094402 2.458720 3.289347 3.221204 29 H 3.807358 3.396755 2.518571 4.031720 3.371323 30 H 3.312223 3.444769 2.506530 3.229114 4.039458 31 H 5.178970 4.030626 5.148137 6.431086 4.649963 32 H 4.784173 3.361356 3.861716 5.162572 2.988725 33 H 4.415660 3.241681 4.319018 5.188364 3.997854 34 H 4.329944 4.045366 5.855922 7.035756 6.292219 35 H 3.307542 3.253495 5.171434 5.948504 5.899566 36 H 3.113316 3.390367 5.255977 6.328726 6.187465 37 H 3.792686 3.449098 4.414455 6.121727 4.970398 38 H 4.351288 3.419716 3.832031 5.692387 3.741808 39 H 4.844217 4.106769 5.138412 6.881707 5.132777 40 H 4.744380 6.205892 7.197935 6.905463 8.990067 41 H 4.734794 6.196306 6.859395 6.695637 8.719515 42 H 4.735985 6.197931 7.299052 7.438911 9.058899 11 12 13 14 15 11 C 0.000000 12 Si 4.460924 0.000000 13 C 5.487409 1.878864 0.000000 14 C 5.892499 1.885200 3.062920 0.000000 15 C 4.389837 1.883204 3.092289 3.074262 0.000000 16 C 6.603074 6.770454 8.390186 6.178517 7.427049 17 H 2.945751 3.481945 5.241150 4.060746 3.379728 18 H 4.831498 5.480316 7.292542 5.343724 5.563636 19 H 6.382042 5.804017 7.015321 5.217055 7.061878 20 H 5.171575 3.987999 4.830350 3.883297 5.573070 21 H 4.021636 2.240371 2.781013 3.165408 3.871627 22 H 3.268356 5.786108 6.122920 7.086319 6.609495 23 H 3.279928 5.232031 5.955174 6.155925 6.233031 24 H 4.023324 4.951914 5.106023 6.022346 6.210499 25 H 3.292894 4.945366 4.746361 6.729323 5.282498 26 H 4.042104 3.892915 3.272021 5.571486 4.703525 27 H 3.305652 3.658089 3.477430 5.535344 3.716043 28 H 1.088819 5.383292 6.196979 6.910316 5.252830 29 H 1.086282 4.238382 5.361080 5.700357 3.729629 30 H 1.087038 4.896988 6.141148 6.059808 4.904423 31 H 6.396384 2.466900 1.088508 3.223396 3.311765 32 H 5.206275 2.513488 1.085089 4.030199 3.313165 33 H 5.919794 2.493711 1.088185 3.291310 4.043175 34 H 6.745376 2.474484 3.221549 1.088212 3.304093 35 H 6.299989 2.500237 3.301463 1.088210 4.029608 36 H 5.870807 2.516356 4.027954 1.086963 3.272497 37 H 4.307232 2.516938 4.053419 3.293147 1.087805 38 H 3.939397 2.511789 3.335922 4.037706 1.086522 39 H 5.451791 2.464461 3.266695 3.266403 1.088573 40 H 7.302123 7.249348 8.741664 6.538415 8.113107 41 H 6.518752 7.360779 9.002203 6.979702 7.887969 42 H 7.121515 6.932199 8.627992 6.152566 7.434628 16 17 18 19 20 16 C 0.000000 17 H 4.551096 0.000000 18 H 2.580743 2.443111 0.000000 19 H 2.620064 4.857472 4.118373 0.000000 20 H 4.574114 4.278672 4.856583 2.443423 0.000000 21 H 6.179273 3.797967 5.468654 4.608253 2.325865 22 H 7.430583 5.347093 6.709037 6.258759 4.747176 23 H 5.739300 4.371066 5.321214 4.539459 3.332436 24 H 7.025986 5.286215 6.634417 5.341342 3.443933 25 H 9.152971 5.626102 7.766535 8.089855 6.081340 26 H 8.863186 5.558324 7.712698 7.454107 5.178577 27 H 8.891222 4.909699 7.275744 7.957829 5.907312 28 H 7.462034 3.998894 5.742863 7.233956 6.008474 29 H 6.904242 2.728262 4.832353 6.890556 5.701877 30 H 5.749229 2.615793 4.032962 5.790919 4.978952 31 H 9.048137 5.918865 7.922205 7.744655 5.667606 32 H 8.990984 5.517006 7.737970 7.660113 5.401657 33 H 8.364332 5.713399 7.584881 6.689005 4.397924 34 H 7.090269 4.931757 6.218014 6.193639 4.897283 35 H 6.050577 4.608762 5.658721 4.687193 3.283126 36 H 5.402822 3.573962 4.509633 4.846978 4.004146 37 H 6.799524 2.744126 4.757904 6.801713 5.662196 38 H 8.026509 3.682115 6.035856 7.662725 6.057910 39 H 8.193510 4.349852 6.379286 7.822656 6.340134 40 H 1.077633 5.394812 3.620126 2.227057 4.543036 41 H 1.079445 4.750472 2.630825 3.343643 5.195505 42 H 1.079347 4.737693 2.604443 3.362766 5.209689 21 22 23 24 25 21 H 0.000000 22 H 4.076051 0.000000 23 H 3.389141 1.750724 0.000000 24 H 2.881612 1.750955 1.759648 0.000000 25 H 4.213670 3.061280 4.241597 3.535198 0.000000 26 H 3.092303 3.603270 4.318039 3.161000 1.750391 27 H 3.719697 4.269118 4.915247 4.314016 1.749614 28 H 4.829177 3.123468 3.616512 4.281589 3.055594 29 H 4.366411 4.292380 4.276331 4.909075 3.689361 30 H 4.324089 3.493957 3.072809 4.249382 4.256796 31 H 3.780773 7.204777 7.021387 6.185019 5.664073 32 H 3.151402 5.783870 5.924181 4.970773 3.954411 33 H 2.578915 6.005014 5.780498 4.742054 4.995118 34 H 4.064281 8.024458 7.188707 6.944478 7.377817 35 H 2.996860 7.004452 5.983473 5.737493 6.953650 36 H 3.693704 7.344553 6.251123 6.416198 7.221270 37 H 4.307488 6.850059 6.300168 6.570633 5.853104 38 H 4.143188 6.264858 6.161050 6.090015 4.574863 39 H 4.649399 7.609034 7.258374 7.122826 6.080447 40 H 6.449548 7.720485 5.980382 7.163122 9.623998 41 H 6.693867 7.371564 5.739618 7.208136 9.246661 42 H 6.669069 8.269791 6.611442 7.839878 9.751756 26 27 28 29 30 26 H 0.000000 27 H 1.757929 0.000000 28 H 4.235023 3.494489 0.000000 29 H 4.364652 3.230792 1.747754 0.000000 30 H 4.909006 4.337099 1.746422 1.762354 0.000000 31 H 4.223406 4.266005 7.117542 6.145697 7.052647 32 H 2.539097 2.655928 5.760632 5.079313 6.007350 33 H 3.340921 4.042528 6.610904 5.972924 6.502417 34 H 6.146822 6.035948 7.739726 6.444639 6.987923 35 H 5.666269 5.953032 7.295278 6.281085 6.413305 36 H 6.252690 6.064159 6.938972 5.634721 5.871108 37 H 5.464639 4.423054 5.234850 3.566657 4.621116 38 H 4.250125 2.956016 4.646084 3.193746 4.636253 39 H 5.380252 4.410873 6.275412 4.746153 5.984682 40 H 9.227023 9.441555 8.140170 7.693450 6.478274 41 H 9.155414 9.114870 7.276625 6.864964 5.560302 42 H 9.415555 9.319600 8.034022 7.272912 6.304027 31 32 33 34 35 31 H 0.000000 32 H 1.749947 0.000000 33 H 1.750531 1.756389 0.000000 34 H 3.003630 4.223825 3.534742 0.000000 35 H 3.553409 4.319018 3.161072 1.751516 0.000000 36 H 4.220150 4.914952 4.312594 1.750279 1.759263 37 H 4.300277 4.336501 4.917735 3.617446 4.290876 38 H 3.656160 3.193609 4.331203 4.302713 4.908204 39 H 3.116421 3.556329 4.273090 3.125807 4.276744 40 H 9.404411 9.387000 8.586033 7.443422 6.235303 41 H 9.718238 9.507837 9.017716 7.922191 6.916080 42 H 9.181298 9.289426 8.676669 6.958896 6.118886 36 37 38 39 40 36 H 0.000000 37 H 3.121151 0.000000 38 H 4.289689 1.757037 0.000000 39 H 3.540638 1.746550 1.748768 0.000000 40 H 5.846937 7.574979 8.742615 8.858854 0.000000 41 H 6.211447 7.213643 8.378165 8.721060 1.762833 42 H 5.255061 6.720291 8.117293 8.102810 1.761794 41 42 41 H 0.000000 42 H 1.774967 0.000000 Interatomic angles: C1-C2-N3=121.5326 C2-N3-C4=119.5529 N3-C4-C5=121.4237 C2-C1-C6=120.5305 C1-C6-C7=122.2527 C6-C7-Si8=110.9194 C7-Si8-C9=106.5815 C7-Si8-C10=109.5122 C9-Si8-C10=109.6722 C7-Si8-C11=111.7382 C9-Si8-C11=108.9125 C10-Si8-C11=110.339 C6-C7-Si12=113.1952 Si8-C7-Si12=127.0787 C7-Si12-C13=107.3894 C7-Si12-C14=108.0677 C13-Si12-C14=108.9232 C7-Si12-C15=112.4664 C13-Si12-C15=110.564 C14-Si12-C15=109.333 C2-N3-C16=119.2894 C4-N3-C16=121.1576 C2-C1-H17=118.9452 C6-C1-H17=120.5243 C1-C2-H18=121.9823 N3-C2-H18=116.485 N3-C4-H19=116.8353 C5-C4-H19=121.741 C4-C5-H20=118.9636 C6-C7-H21=107.4609 Si8-C7-H21=102.6437 Si12-C7-H21= 90.6881 Si8-C9-H22=110.2403 Si8-C9-H23=112.3255 H22-C9-H23=107.1304 Si8-C9-H24=111.8282 H22-C9-H24=107.1311 H23-C9-H24=107.9333 Si8-C10-H25=109.1299 Si8-C10-H26=112.1116 H25-C10-H26=107.1229 Si8-C10-H27=113.1012 H25-C10-H27=107.1296 H26-C10-H27=107.9602 Si8-C11-H28=108.7292 Si8-C11-H29=113.3305 H28-C11-H29=106.9365 Si8-C11-H30=112.3692 H28-C11-H30=106.7652 H29-C11-H30=108.3687 Si12-C13-H31=109.5779 Si12-C13-H32=113.2579 H31-C13-H32=107.2383 Si12-C13-H33=111.5852 H31-C13-H33=107.0692 H32-C13-H33=107.8362 Si12-C14-H34=109.7265 Si12-C14-H35=111.639 H34-C14-H35=107.1759 Si12-C14-H36=112.9279 H34-C14-H36=107.1551 H35-C14-H36=107.9562 Si12-C15-H37=113.0658 Si12-C15-H38=112.7434 H37-C15-H38=107.8181 Si12-C15-H39=109.1078 H37-C15-H39=106.7396 H38-C15-H39=107.0268 N3-C16-H40=108.8151 N3-C16-H41=109.1365 H40-C16-H41=109.6172 N3-C16-H42=109.1012 H40-C16-H42=109.5289 H41-C16-H42=110.612 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.421368 -0.019855 1.031689 2 6 0 -2.777368 -0.035749 1.130622 3 7 0 -3.564735 -0.051670 0.034929 4 6 0 -3.002094 -0.052440 -1.185858 5 6 0 -1.647940 -0.037621 -1.344503 6 6 0 -0.796046 -0.021326 -0.230185 7 6 0 0.684256 -0.004901 -0.383028 8 14 0 1.402563 1.761423 0.001107 9 6 0 0.678575 2.927981 -1.287847 10 6 0 3.273547 1.725979 -0.158166 11 6 0 0.902995 2.359690 1.714594 12 14 0 1.513171 -1.717400 0.010230 13 6 0 3.048284 -1.858047 -1.063911 14 6 0 0.301618 -3.078264 -0.473677 15 6 0 1.960545 -1.899280 1.830459 16 6 0 -5.049684 -0.064752 0.201887 17 1 0 -0.838154 -0.006996 1.925882 18 1 0 -3.276419 -0.037128 2.076720 19 1 0 -3.666107 -0.065925 -2.023073 20 1 0 -1.242632 -0.039133 -2.333507 21 1 0 0.905469 -0.127051 -1.446049 22 1 0 1.066302 3.934655 -1.144596 23 1 0 -0.405715 2.990428 -1.226048 24 1 0 0.939589 2.624971 -2.299808 25 1 0 3.660370 2.737159 -0.045391 26 1 0 3.594572 1.367308 -1.133071 27 1 0 3.754199 1.113268 0.599066 28 1 0 1.379151 3.320787 1.901934 29 1 0 1.215321 1.691075 2.511723 30 1 0 -0.168876 2.518645 1.801076 31 1 0 3.480961 -2.850752 -0.953571 32 1 0 3.819785 -1.140381 -0.804757 33 1 0 2.812472 -1.727778 -2.118221 34 1 0 0.785673 -4.048994 -0.386619 35 1 0 -0.027085 -2.974494 -1.505854 36 1 0 -0.582189 -3.102861 0.158594 37 1 0 1.093629 -1.873420 2.487046 38 1 0 2.657476 -1.137937 2.169831 39 1 0 2.441865 -2.863437 1.984489 40 1 0 -5.508743 -0.094774 -0.772617 41 1 0 -5.355540 0.831989 0.719100 42 1 0 -5.334414 -0.942332 0.762040 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5330917 0.3085258 0.2421839 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1419.9396248957 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.67469468 A.U. after 16 cycles Convg = 0.5589D-08 -V/T = 2.0051 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000389876 0.000357147 -0.002300048 2 6 0.000363963 0.000044262 0.000877424 3 7 -0.000762204 -0.000246510 -0.000506183 4 6 0.000138169 0.000170485 0.000517865 5 6 -0.000313647 0.000086646 0.000277353 6 6 0.000245163 0.001135182 0.001387309 7 6 0.009547326 0.007185234 -0.002375307 8 14 -0.003422134 0.005535110 -0.003266983 9 6 0.000095312 0.000747376 0.000665929 10 6 0.000782416 -0.000781872 0.000073760 11 6 0.000599264 -0.000549482 0.000412677 12 14 -0.017426551 -0.001931905 -0.001502332 13 6 0.000885752 -0.000658323 0.000910610 14 6 0.001648646 -0.001931288 0.000574082 15 6 0.000548624 0.001961776 -0.000267369 16 6 0.000436118 0.000105399 0.000152035 17 1 -0.000187167 0.000256897 -0.000876979 18 1 0.000052373 0.000054665 -0.000071192 19 1 0.000022607 -0.000049082 0.000107456 20 1 -0.000025869 -0.000300413 0.000018154 21 1 0.007650621 -0.011500198 0.005675559 22 1 -0.000222953 0.000149207 -0.000057876 23 1 0.000097974 -0.000037353 0.000086309 24 1 -0.000034744 0.000044507 0.000037138 25 1 0.000015225 0.000027564 -0.000347159 26 1 -0.000046063 -0.000218587 -0.000063275 27 1 -0.000528390 0.000680437 0.000506038 28 1 -0.000148152 0.000067710 -0.000000690 29 1 -0.000152636 0.001173076 -0.000452775 30 1 -0.000220732 -0.000032053 -0.000021937 31 1 -0.000130743 -0.000073187 0.000377423 32 1 -0.000476384 -0.000241378 0.000165928 33 1 0.000484196 0.000252177 -0.000696797 34 1 -0.000040470 -0.000445441 -0.000407936 35 1 0.000272103 0.000774800 0.000343109 36 1 -0.000337756 -0.000414706 -0.000030444 37 1 0.000648243 -0.000429381 0.000708289 38 1 0.000570493 -0.001111045 -0.000309973 39 1 -0.001017664 0.000168971 -0.000256840 40 1 0.000097870 -0.000044520 0.000043617 41 1 -0.000016747 0.000093014 -0.000061047 42 1 -0.000081329 -0.000074919 -0.000044920 ------------------------------------------------------------------- Cartesian Forces: Max 0.017426551 RMS 0.002475564 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.001311( 1) 3 N 2 -0.000167( 2) 1 0.001856( 42) 4 C 3 -0.000602( 3) 2 0.001151( 43) 1 -0.001194( 82) 0 5 C 4 -0.000310( 4) 3 -0.000831( 44) 2 -0.000444( 83) 0 6 C 1 -0.001047( 5) 2 0.003516( 45) 3 -0.001872( 84) 0 7 C 6 -0.000490( 6) 1 -0.007641( 46) 2 -0.000913( 85) 0 8 Si 7 -0.004524( 7) 6 0.013762( 47) 1 0.019723( 86) 0 9 C 8 -0.000374( 8) 7 -0.003039( 48) 6 0.001356( 87) 0 10 C 8 -0.000175( 9) 7 -0.000467( 49) 6 -0.000225( 88) 0 11 C 8 -0.000298( 10) 7 -0.002942( 50) 6 0.002534( 89) 0 12 Si 7 -0.000201( 11) 6 -0.002816( 51) 1 -0.046952( 90) 0 13 C 12 -0.000316( 12) 7 -0.002390( 52) 6 -0.000180( 91) 0 14 C 12 -0.000661( 13) 7 -0.006162( 53) 6 0.001970( 92) 0 15 C 12 -0.000652( 14) 7 -0.001855( 54) 6 0.000181( 93) 0 16 C 3 0.000072( 15) 2 0.001064( 55) 1 -0.000146( 94) 0 17 H 1 0.000588( 16) 2 0.001366( 56) 3 0.000454( 95) 0 18 H 2 -0.000082( 17) 1 -0.000066( 57) 6 -0.000094( 96) 0 19 H 4 0.000079( 18) 3 -0.000154( 58) 2 0.000088( 97) 0 20 H 5 -0.000031( 19) 4 -0.000010( 59) 3 0.000531( 98) 0 21 H 7 0.004527( 20) 6 -0.014733( 60) 1 0.024251( 99) 0 22 H 9 -0.000080( 21) 8 -0.000531( 61) 7 -0.000090( 100) 0 23 H 9 0.000090( 22) 8 0.000192( 62) 7 -0.000075( 101) 0 24 H 9 -0.000031( 23) 8 -0.000064( 63) 7 0.000098( 102) 0 25 H 10 0.000097( 24) 8 0.000689( 64) 7 -0.000016( 103) 0 26 H 10 -0.000090( 25) 8 0.000199( 65) 7 0.000364( 104) 0 27 H 10 0.000578( 26) 8 -0.001603( 66) 7 0.000438( 105) 0 28 H 11 -0.000028( 27) 8 0.000259( 67) 7 -0.000194( 106) 0 29 H 11 0.000948( 28) 8 -0.001694( 68) 7 -0.000298( 107) 0 30 H 11 -0.000015( 29) 8 0.000456( 69) 7 0.000054( 108) 0 31 H 13 -0.000194( 30) 12 -0.000722( 70) 7 0.000124( 109) 0 32 H 13 0.000181( 31) 12 -0.001064( 71) 7 0.000193( 110) 0 33 H 13 0.000342( 32) 12 0.001633( 72) 7 -0.000363( 111) 0 34 H 14 -0.000221( 33) 12 -0.001119( 73) 7 -0.000282( 112) 0 35 H 14 0.000262( 34) 12 0.001672( 74) 7 0.000479( 113) 0 36 H 14 0.000143( 35) 12 -0.001058( 75) 7 0.000065( 114) 0 37 H 15 0.000254( 36) 12 -0.002005( 76) 7 -0.000568( 115) 0 38 H 15 0.000755( 37) 12 -0.002041( 77) 7 0.000595( 116) 0 39 H 15 0.000429( 38) 12 0.001998( 78) 7 0.000103( 117) 0 40 H 16 0.000106( 39) 3 0.000012( 79) 2 -0.000089( 118) 0 41 H 16 -0.000088( 40) 3 -0.000068( 80) 2 -0.000118( 119) 0 42 H 16 -0.000035( 41) 3 -0.000065( 81) 2 0.000211( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.046952246 RMS 0.005655173 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 130 on scan point 25 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00037 0.00254 0.00414 0.00450 0.00715 Eigenvalues --- 0.00771 0.01573 0.02883 0.03635 0.04206 Eigenvalues --- 0.05375 0.07443 0.07913 0.07966 0.08149 Eigenvalues --- 0.08231 0.08300 0.08408 0.08887 0.09030 Eigenvalues --- 0.09153 0.09335 0.09515 0.09991 0.10205 Eigenvalues --- 0.10909 0.11718 0.12999 0.13553 0.16385 Eigenvalues --- 0.17401 0.17801 0.18327 0.18540 0.18754 Eigenvalues --- 0.18969 0.19571 0.19931 0.20059 0.20263 Eigenvalues --- 0.20688 0.21822 0.22068 0.22997 0.23268 Eigenvalues --- 0.24295 0.24573 0.26946 0.28415 0.29485 Eigenvalues --- 0.29968 0.30218 0.30400 0.30751 0.31244 Eigenvalues --- 0.31686 0.31772 0.32060 0.32504 0.32727 Eigenvalues --- 0.33192 0.33332 0.33433 0.33733 0.33937 Eigenvalues --- 0.34121 0.34215 0.34798 0.35120 0.35190 Eigenvalues --- 0.35678 0.36398 0.36574 0.37455 0.37618 Eigenvalues --- 0.38190 0.38396 0.38414 0.38428 0.38469 Eigenvalues --- 0.38502 0.38529 0.38568 0.38628 0.38641 Eigenvalues --- 0.38702 0.38877 0.39140 0.39290 0.39426 Eigenvalues --- 0.39579 0.39920 0.40222 0.40626 0.40821 Eigenvalues --- 0.41177 0.41257 0.41305 0.41329 0.41608 Eigenvalues --- 0.43439 0.44869 0.46995 0.47282 0.49141 Eigenvalues --- 0.51173 0.51789 0.54065 0.56287 0.58157 Eigenvalues --- 0.61627 0.68695 0.74240 0.78209 0.83956 Eigenvalues --- 1.15571 2.15742 3.50403 24.157761000.00000 RFO step: Lambda=-8.52861965D-03. Linear search not attempted -- first point. Maximum step size ( 0.120) exceeded in Quadratic search. -- Step size scaled by 0.456 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.56946 0.00131 0.00000 0.00024 0.00024 2.56970 r2 2.54990 -0.00017 0.00000 -0.00011 -0.00011 2.54979 r3 2.54018 -0.00060 0.00000 0.00053 0.00053 2.54071 r4 2.57663 -0.00031 0.00000 -0.00031 -0.00031 2.57632 r5 2.66133 -0.00105 0.00000 -0.00028 -0.00028 2.66105 r6 2.81241 -0.00049 0.00000 -0.00199 -0.00199 2.81042 r7 3.67571 -0.00452 0.00000 -0.00549 -0.00549 3.67022 r8 3.55872 -0.00037 0.00000 -0.00055 -0.00055 3.55817 r9 3.54907 -0.00018 0.00000 -0.00042 -0.00042 3.54865 r10 3.55727 -0.00030 0.00000 0.00098 0.00098 3.55825 r11 3.67133 -0.00020 0.00000 0.00319 0.00319 3.67452 r12 3.55054 -0.00032 0.00000 -0.00055 -0.00055 3.54998 r13 3.56251 -0.00066 0.00000 -0.00131 -0.00131 3.56120 r14 3.55874 -0.00065 0.00000 -0.00143 -0.00143 3.55731 r15 2.82394 0.00007 0.00000 0.00000 0.00000 2.82393 r16 2.01757 0.00059 0.00000 0.00029 0.00029 2.01786 r17 2.02135 -0.00008 0.00000 -0.00007 -0.00007 2.02127 r18 2.01947 0.00008 0.00000 0.00009 0.00009 2.01955 r19 2.01980 -0.00003 0.00000 0.00049 0.00049 2.02029 r20 2.06480 0.00453 0.00000 0.00227 0.00227 2.06707 r21 2.05646 -0.00008 0.00000 -0.00016 -0.00016 2.05630 r22 2.05573 0.00009 0.00000 0.00050 0.00050 2.05623 r23 2.05625 -0.00003 0.00000 -0.00007 -0.00007 2.05619 r24 2.05697 0.00010 0.00000 0.00006 0.00006 2.05703 r25 2.05463 -0.00009 0.00000 0.00004 0.00004 2.05467 r26 2.05263 0.00058 0.00000 -0.00002 -0.00002 2.05261 r27 2.05757 -0.00003 0.00000 0.00005 0.00005 2.05762 r28 2.05278 0.00095 0.00000 0.00034 0.00034 2.05311 r29 2.05420 -0.00001 0.00000 -0.00030 -0.00030 2.05390 r30 2.05698 -0.00019 0.00000 0.00006 0.00006 2.05704 r31 2.05052 0.00018 0.00000 0.00023 0.00023 2.05075 r32 2.05637 0.00034 0.00000 -0.00013 -0.00013 2.05624 r33 2.05642 -0.00022 0.00000 -0.00001 -0.00001 2.05641 r34 2.05642 0.00026 0.00000 -0.00007 -0.00007 2.05635 r35 2.05406 0.00014 0.00000 0.00023 0.00023 2.05430 r36 2.05565 0.00025 0.00000 0.00006 0.00006 2.05571 r37 2.05323 0.00075 0.00000 0.00058 0.00058 2.05381 r38 2.05711 0.00043 0.00000 -0.00008 -0.00008 2.05702 r39 2.03643 0.00011 0.00000 0.00012 0.00012 2.03655 r40 2.03986 -0.00009 0.00000 0.00003 0.00003 2.03988 r41 2.03967 -0.00003 0.00000 -0.00012 -0.00012 2.03955 a1 2.12114 0.00186 0.00000 -0.00016 -0.00016 2.12098 a2 2.08659 0.00115 0.00000 0.00028 0.00028 2.08687 a3 2.11924 -0.00083 0.00000 -0.00001 -0.00001 2.11923 a4 2.10365 0.00352 0.00000 -0.00038 -0.00038 2.10328 a5 2.13371 -0.00764 0.00000 -0.00270 -0.00270 2.13101 a6 1.93591 0.01376 0.00000 0.00968 0.00968 1.94559 a7 1.86020 -0.00304 0.00000 -0.00781 -0.00781 1.85239 a8 1.91135 -0.00047 0.00000 0.00142 0.00142 1.91277 a9 1.95020 -0.00294 0.00000 0.00473 0.00473 1.95493 a10 1.97563 -0.00282 0.00000 -0.00777 -0.00777 1.96786 a11 1.87430 -0.00239 0.00000 0.00118 0.00118 1.87547 a12 1.88614 -0.00616 0.00000 -0.00396 -0.00396 1.88218 a13 1.96291 -0.00185 0.00000 -0.00303 -0.00303 1.95988 a14 2.08199 0.00106 0.00000 0.00137 0.00137 2.08336 a15 2.07599 0.00137 0.00000 0.00138 0.00138 2.07736 a16 2.12899 -0.00007 0.00000 0.00005 0.00005 2.12905 a17 2.03916 -0.00015 0.00000 -0.00030 -0.00030 2.03886 a18 2.07631 -0.00001 0.00000 0.00051 0.00051 2.07682 a19 1.87555 -0.01473 0.00000 -0.00725 -0.00725 1.86830 a20 1.92406 -0.00053 0.00000 0.00308 0.00308 1.92714 a21 1.96045 0.00019 0.00000 -0.00315 -0.00315 1.95730 a22 1.95177 -0.00006 0.00000 -0.00056 -0.00056 1.95121 a23 1.90468 0.00069 0.00000 -0.00052 -0.00052 1.90415 a24 1.95672 0.00020 0.00000 0.00067 0.00067 1.95738 a25 1.97399 -0.00160 0.00000 -0.00047 -0.00047 1.97352 a26 1.89768 0.00026 0.00000 -0.00067 -0.00067 1.89701 a27 1.97799 -0.00169 0.00000 -0.00095 -0.00095 1.97704 a28 1.96121 0.00046 0.00000 0.00174 0.00174 1.96295 a29 1.91250 -0.00072 0.00000 -0.00136 -0.00136 1.91113 a30 1.97672 -0.00106 0.00000 -0.00126 -0.00126 1.97547 a31 1.94753 0.00163 0.00000 0.00241 0.00241 1.94994 a32 1.91509 -0.00112 0.00000 0.00032 0.00032 1.91541 a33 1.94847 0.00167 0.00000 0.00092 0.00092 1.94939 a34 1.97096 -0.00106 0.00000 -0.00178 -0.00178 1.96918 a35 1.97337 -0.00201 0.00000 -0.00338 -0.00338 1.96999 a36 1.96774 -0.00204 0.00000 -0.00235 -0.00235 1.96539 a37 1.90429 0.00200 0.00000 0.00346 0.00346 1.90775 a38 1.89918 0.00001 0.00000 0.00006 0.00006 1.89924 a39 1.90479 -0.00007 0.00000 0.00026 0.00026 1.90505 a40 1.90417 -0.00007 0.00000 -0.00029 -0.00029 1.90388 d1 0.00044 -0.00119 0.00000 -0.00006 -0.00006 0.00038 d2 0.00015 -0.00044 0.00000 0.00062 0.00062 0.00077 d3 -0.00144 -0.00187 0.00000 -0.00228 -0.00228 -0.00371 d4 3.14207 -0.00091 0.00000 -0.00344 -0.00344 3.13863 d6 5.18454 0.00136 0.00000 0.01185 0.01185 5.19639 d7 3.11519 -0.00023 0.00000 0.01063 0.01063 3.12581 d8 0.97600 0.00253 0.00000 0.00991 0.00991 0.98591 d10 2.60270 -0.00018 0.00000 -0.00442 -0.00442 2.59828 d11 0.55433 0.00197 0.00000 -0.00612 -0.00612 0.54821 d12 4.72952 0.00018 0.00000 -0.00493 -0.00493 4.72459 d13 3.14465 -0.00015 0.00000 0.00096 0.00096 3.14561 d14 3.14096 0.00045 0.00000 0.00100 0.00100 3.14197 d15 3.13927 -0.00009 0.00000 -0.00151 -0.00151 3.13776 d16 3.14098 0.00009 0.00000 0.00217 0.00217 3.14315 d17 3.14127 0.00053 0.00000 0.00332 0.00332 3.14459 d18 9.31201 0.02425 0.00000 0.08115 0.08115 9.39316 d19 3.16983 -0.00009 0.00000 -0.00389 -0.00389 3.16593 d20 1.08603 -0.00007 0.00000 -0.00543 -0.00543 1.08060 d21 5.24799 0.00010 0.00000 -0.00161 -0.00161 5.24638 d22 3.03881 -0.00002 0.00000 0.00595 0.00595 3.04476 d23 0.97044 0.00036 0.00000 0.00608 0.00608 0.97652 d24 5.11813 0.00044 0.00000 0.00539 0.00539 5.12352 d25 3.08164 -0.00019 0.00000 -0.00378 -0.00378 3.07785 d26 1.00879 -0.00030 0.00000 -0.00224 -0.00224 1.00655 d27 5.14047 0.00005 0.00000 -0.00392 -0.00392 5.13656 d28 3.24989 0.00012 0.00000 0.00670 0.00670 3.25659 d29 1.16102 0.00019 0.00000 0.00854 0.00854 1.16956 d30 5.31649 -0.00036 0.00000 0.00683 0.00683 5.32332 d31 3.01382 -0.00028 0.00000 0.01919 0.01919 3.03301 d32 0.94265 0.00048 0.00000 0.01868 0.01868 0.96133 d33 5.09889 0.00007 0.00000 0.01884 0.01884 5.11773 d34 1.09622 -0.00057 0.00000 -0.00182 -0.00182 1.09440 d35 -1.04398 0.00060 0.00000 0.00118 0.00118 -1.04280 d36 3.16633 0.00010 0.00000 0.00028 0.00028 3.16661 d37 -3.12376 -0.00009 0.00000 0.00010 0.00010 -3.12365 d38 1.07233 -0.00012 0.00000 -0.00025 -0.00025 1.07209 d39 -1.03889 0.00021 0.00000 0.00023 0.00023 -1.03866 d5 11.25740 0.01972 0.00000 0.07513 0.07513 11.33253 d9 7.59218 -0.04695 0.00000 0.00000 0.00000 7.59218 Item Value Threshold Converged? Maximum Force 0.024251 0.002500 NO RMS Force 0.003705 0.001667 NO Maximum Displacement 0.081150 0.010000 NO RMS Displacement 0.011022 0.006667 NO Predicted change in Energy=-3.063409D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.359827( 1) 3 3 N 2 1.349293( 2) 1 121.523( 42) 4 4 C 3 1.344483( 3) 2 119.569( 43) 1 0.022( 82) 0 5 5 C 4 1.363329( 4) 3 121.423( 44) 2 0.044( 83) 0 6 6 C 1 1.408170( 5) 2 120.509( 45) 3 -0.213( 84) 0 7 7 C 6 1.487208( 6) 1 122.098( 46) 2 179.830( 85) 0 8 8 Si 7 1.942197( 7) 6 111.474( 47) 1 649.306( 86) 0 9 9 C 8 1.882904( 8) 7 106.134( 48) 6 297.731( 87) 0 10 10 C 8 1.877863( 9) 7 109.594( 49) 6 179.096( 88) 0 11 11 C 8 1.882947( 10) 7 112.009( 50) 6 56.488( 89) 0 12 12 Si 7 1.944472( 11) 6 112.750( 51) 1 435.000( 90) 0 13 13 C 12 1.878570( 12) 7 107.457( 52) 6 148.871( 91) 0 14 14 C 12 1.884506( 13) 7 107.841( 53) 6 31.410( 92) 0 15 15 C 12 1.882447( 14) 7 112.293( 54) 6 270.699( 93) 0 16 16 C 3 1.494360( 15) 2 119.368( 55) 1 180.230( 94) 0 17 17 H 1 1.067807( 16) 2 119.024( 56) 3 180.022( 95) 0 18 18 H 2 1.069612( 17) 1 121.985( 57) 6 179.780( 96) 0 19 19 H 4 1.068701( 18) 3 116.818( 58) 2 180.089( 97) 0 20 20 H 5 1.069092( 19) 4 118.993( 59) 3 180.172( 98) 0 21 21 H 7 1.093845( 20) 6 107.046( 60) 1 538.189( 99) 0 22 22 H 9 1.088146( 21) 8 110.417( 61) 7 181.395(100) 0 23 23 H 9 1.088110( 22) 8 112.145( 62) 7 61.914(101) 0 24 24 H 9 1.088086( 23) 8 111.796( 63) 7 300.595(102) 0 25 25 H 10 1.088535( 24) 8 109.100( 64) 7 174.452(103) 0 26 26 H 10 1.087285( 25) 8 112.150( 65) 7 55.950(104) 0 27 27 H 10 1.086194( 26) 8 113.074( 66) 7 293.556(105) 0 28 28 H 11 1.088844( 27) 8 108.691( 67) 7 176.348(106) 0 29 29 H 11 1.086460( 28) 8 113.276( 68) 7 57.671(107) 0 30 30 H 11 1.086879( 29) 8 112.469( 69) 7 294.303(108) 0 31 31 H 13 1.088538( 30) 12 109.500( 70) 7 186.589(109) 0 32 32 H 13 1.085212( 31) 12 113.186( 71) 7 67.011(110) 0 33 33 H 13 1.088114( 32) 12 111.723( 72) 7 305.004(111) 0 34 34 H 14 1.088206( 33) 12 109.745( 73) 7 173.779(112) 0 35 35 H 14 1.088173( 34) 12 111.692( 74) 7 55.080(113) 0 36 36 H 14 1.087087( 35) 12 112.826( 75) 7 293.224(114) 0 37 37 H 15 1.087836( 36) 12 112.872( 76) 7 62.704(115) 0 38 38 H 15 1.086831( 37) 12 112.609( 77) 7 -59.748(116) 0 39 39 H 15 1.088531( 38) 12 109.306( 78) 7 181.433(117) 0 40 40 H 16 1.077698( 39) 3 108.819( 79) 2 -178.972(118) 0 41 41 H 16 1.079459( 40) 3 109.151( 80) 2 61.426(119) 0 42 42 H 16 1.079284( 41) 3 109.084( 81) 2 -59.511(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.359827 3 7 0 1.150174 0.000000 2.065300 4 6 0 2.327136 0.000446 1.415379 5 6 0 2.386969 0.001795 0.053364 6 6 0 1.213200 0.004505 -0.714890 7 6 0 1.254453 0.000921 -2.201521 8 14 0 0.685773 -1.709667 -2.924449 9 6 0 1.923654 -2.981248 -2.295116 10 6 0 0.731478 -1.646918 -4.800707 11 6 0 -1.036242 -2.188656 -2.332230 12 14 0 0.802343 1.728719 -2.970470 13 6 0 1.760278 1.898389 -4.577516 14 6 0 1.374203 3.062957 -1.768744 15 6 0 -1.045653 1.911552 -3.278836 16 6 0 1.093970 -0.005230 3.558593 17 1 0 -0.933707 0.000352 -0.518077 18 1 0 -0.907227 0.000111 1.926404 19 1 0 3.210259 -0.001060 2.017221 20 1 0 3.343918 -0.000701 -0.423290 21 1 0 2.308030 0.038733 -2.493144 22 1 0 1.682679 -3.969367 -2.681914 23 1 0 1.923023 -3.051821 -1.209297 24 1 0 2.937865 -2.750139 -2.614329 25 1 0 0.507287 -2.636157 -5.195741 26 1 0 1.711992 -1.366502 -5.177732 27 1 0 0.001687 -0.961316 -5.221625 28 1 0 -1.326267 -3.118768 -2.818397 29 1 0 -1.795716 -1.452305 -2.579987 30 1 0 -1.071399 -2.371157 -1.261361 31 1 0 1.623070 2.901163 -4.978181 32 1 0 1.438212 1.199534 -5.342735 33 1 0 2.828732 1.758794 -4.426148 34 1 0 1.236333 4.044958 -2.216915 35 1 0 2.431516 2.963949 -1.531237 36 1 0 0.818358 3.055412 -0.834539 37 1 0 -1.633364 1.866560 -2.364527 38 1 0 -1.431876 1.158875 -3.961118 39 1 0 -1.240707 2.882160 -3.731353 40 1 0 2.100058 0.013860 3.944412 41 1 0 0.595153 -0.902939 3.891058 42 1 0 0.561714 0.871437 3.894765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359827 0.000000 3 N 2.363972 1.349293 0.000000 4 C 2.723758 2.327799 1.344483 0.000000 5 C 2.387567 2.721116 2.361684 1.363329 0.000000 6 C 1.408170 2.403399 2.780908 2.403938 1.402839 7 C 2.533841 3.775825 4.268095 3.772615 2.523312 8 Si 3.456248 4.663504 5.294924 4.944964 3.832825 9 C 4.225617 5.093809 5.338477 4.777140 3.824731 10 C 5.127785 6.418689 7.073167 6.625682 5.387106 11 C 3.362040 4.415348 5.376700 5.490816 4.712485 12 Si 3.529294 4.731141 5.335582 4.954553 3.825818 13 C 5.258908 6.477230 6.935641 6.311760 5.043299 14 C 3.794548 4.588910 4.912411 4.519479 3.703577 15 C 3.936773 5.124901 6.085677 6.087995 5.151080 16 C 3.722953 2.455885 1.494360 2.472670 3.736111 17 H 1.067807 2.097220 3.319095 3.790956 3.369486 18 H 2.129341 1.069612 2.062084 3.274485 3.789461 19 H 3.791430 3.276878 2.060646 1.068701 2.129447 20 H 3.370603 3.789630 3.317468 2.101084 1.069092 21 H 3.397686 4.491535 4.703354 3.908757 2.547999 22 H 5.077396 5.909565 6.210916 5.741302 4.873182 23 H 3.804475 4.428547 4.542454 4.045808 3.336785 24 H 4.798857 5.655814 5.714720 4.917037 3.872107 25 H 5.848281 7.083935 7.751474 7.346458 6.168072 26 H 5.622024 6.894775 7.392190 6.761365 5.449055 27 H 5.309379 6.651289 7.439249 7.098065 5.868788 28 H 4.407841 5.379893 6.301584 6.403258 5.636759 29 H 3.462675 4.566828 5.689125 5.922106 5.152068 30 H 2.891593 3.693360 4.650209 4.933506 4.395420 31 H 5.986100 7.156916 7.632234 7.056025 5.857160 32 H 5.661462 6.959287 7.510048 6.920990 5.608262 33 H 5.539483 6.676271 6.931797 6.121016 4.832001 34 H 4.775449 5.539250 5.891220 5.544501 4.777583 35 H 4.128189 4.801615 4.833415 4.180406 3.359657 36 H 3.271346 3.849740 4.225483 4.083058 3.545911 37 H 3.426793 4.474677 5.554772 5.784084 5.048428 38 H 4.368492 5.630783 6.657904 6.661746 5.660255 39 H 4.875367 5.980495 6.901039 6.893667 5.981691 40 H 4.468648 3.330242 2.105596 2.539242 3.901630 41 H 4.038544 2.752569 2.111099 3.153546 4.330940 42 H 4.030399 2.738765 2.110126 3.165864 4.340990 6 7 8 9 10 6 C 0.000000 7 C 1.487208 0.000000 8 Si 2.845824 1.942197 0.000000 9 C 3.452039 3.057763 1.882904 0.000000 10 C 4.433187 3.121640 1.877863 3.078913 0.000000 11 C 3.533516 3.171532 1.882947 3.064403 3.084103 12 Si 2.868686 1.944472 3.440669 4.888479 3.840535 13 C 4.336586 3.082466 4.111601 5.389517 3.698303 14 C 3.238928 3.094786 4.958581 6.091910 5.638157 15 C 3.913191 3.178302 4.029473 5.807235 4.258755 16 C 4.275157 5.762353 6.715770 6.618985 8.526690 17 H 2.155913 2.760802 3.367121 4.495811 4.881317 18 H 3.387132 4.659681 5.384400 5.892675 7.117027 19 H 3.384185 4.650050 5.806244 5.397510 7.438907 20 H 2.150586 2.743716 4.030149 3.795331 5.356925 21 H 2.088543 1.093845 2.423766 3.050777 3.263707 22 H 4.458840 4.022106 2.481711 1.088146 3.284484 23 H 3.176384 3.278830 2.504778 1.088110 4.036305 24 H 3.764359 3.251556 2.500135 1.088086 3.296284 25 H 5.248756 4.059284 2.459473 3.246353 1.088535 26 H 4.695254 3.307116 2.499634 3.310842 1.087285 27 H 4.765630 3.408276 2.510980 4.042095 1.086194 28 H 4.541857 4.095498 2.458682 3.294650 3.214064 29 H 3.828114 3.399798 2.518467 4.031442 3.369892 30 H 3.340927 3.452570 2.508204 3.226640 4.037556 31 H 5.170520 4.032012 5.133818 6.472399 4.638046 32 H 4.784942 3.367145 3.857165 5.196400 2.982542 33 H 4.411452 3.243060 4.344835 5.275269 4.017169 34 H 4.310670 4.044107 5.824039 7.060177 6.271229 35 H 3.302881 3.257958 5.179898 6.015546 5.902512 36 H 3.078677 3.374720 5.204928 6.308425 6.152230 37 H 3.780407 3.441898 4.298988 6.013188 4.885895 38 H 4.343615 3.413708 3.713173 5.583526 3.641083 39 H 4.837521 4.107037 5.044531 6.815828 5.054264 40 H 4.742963 6.203847 7.221634 6.923402 9.006014 41 H 4.734997 6.194446 6.863684 6.659807 8.724612 42 H 4.735496 6.196966 7.292405 7.417054 9.054400 11 12 13 14 15 11 C 0.000000 12 Si 4.374194 0.000000 13 C 5.437442 1.878570 0.000000 14 C 5.805790 1.884506 3.065041 0.000000 15 C 4.208070 1.882447 3.091924 3.076006 0.000000 16 C 6.633774 6.761678 8.382363 6.154090 7.416365 17 H 2.844894 3.466317 5.228685 4.033629 3.359614 18 H 4.789918 5.467183 7.281485 5.314138 5.546827 19 H 6.460346 5.802349 7.014336 5.205077 7.058264 20 H 5.255188 3.992321 4.834465 3.882785 5.574871 21 H 4.021357 2.313220 2.846570 3.246955 3.920708 22 H 3.268906 5.772906 6.166838 7.098071 6.510401 23 H 3.280745 5.216437 5.989655 6.164794 6.142565 24 H 4.023477 4.974682 5.181663 6.078827 6.167767 25 H 3.283662 4.908262 4.744923 6.706397 5.173762 26 H 4.040496 3.908946 3.319955 5.599590 4.685728 27 H 3.306397 3.597921 3.418396 5.477314 3.622806 28 H 1.088844 5.296436 6.147611 6.827007 5.059137 29 H 1.086460 4.125687 5.278481 5.576207 3.516606 30 H 1.086879 4.820886 6.102812 5.980635 4.734181 31 H 6.322915 2.465588 1.088538 3.223136 3.314994 32 H 5.163903 2.512371 1.085212 4.031111 3.306998 33 H 5.908035 2.495227 1.088114 3.298226 4.043577 34 H 6.635950 2.474097 3.233375 1.088206 3.299478 35 H 6.262289 2.500278 3.296331 1.088173 4.031419 36 H 5.760457 2.514472 4.029366 1.087087 3.279869 37 H 4.099069 2.513729 4.051560 3.291167 1.087836 38 H 3.743763 2.509550 3.334169 4.038084 1.086831 39 H 5.264269 2.466460 3.269513 3.274489 1.088531 40 H 7.354162 7.241574 8.734424 6.516440 8.103828 41 H 6.560780 7.351810 8.995649 6.954754 7.875340 42 H 7.119909 6.922737 8.618047 6.126844 7.424689 16 17 18 19 20 16 C 0.000000 17 H 4.553102 0.000000 18 H 2.582413 2.444624 0.000000 19 H 2.618115 4.858002 4.118488 0.000000 20 H 4.573586 4.278675 4.857294 2.444168 0.000000 21 H 6.172471 3.796211 5.465507 4.599890 2.314933 22 H 7.416528 5.223632 6.610671 6.337415 4.859157 23 H 5.718551 4.237270 5.211260 4.623260 3.456310 24 H 7.002817 5.191198 6.554911 5.392855 3.539059 25 H 9.159932 5.559513 7.725006 8.141045 6.145600 26 H 8.863317 5.529954 7.693938 7.475064 5.208964 27 H 8.899405 4.891128 7.269442 7.976084 5.925986 28 H 7.497844 3.895444 5.693517 7.326894 6.104876 29 H 6.937325 2.665473 4.817311 6.949836 5.759716 30 H 5.789506 2.489073 3.976394 5.890590 5.080989 31 H 9.033470 5.902910 7.905176 7.738069 5.668259 32 H 8.989082 5.508299 7.731758 7.664889 5.410473 33 H 8.359263 5.702726 7.576627 6.690266 4.402739 34 H 7.055550 4.894279 6.174361 6.180174 4.901670 35 H 6.042468 4.597186 5.646841 4.689272 3.293808 36 H 5.361260 3.535997 4.464898 4.816196 3.985901 37 H 6.784195 2.716916 4.735292 6.793261 5.659364 38 H 8.017549 3.666727 6.023363 7.657376 6.055498 39 H 8.181140 4.327149 6.358273 7.821136 6.346098 40 H 1.077698 5.396083 3.621644 2.224148 4.541390 41 H 1.079459 4.753295 2.632966 3.341172 5.194550 42 H 1.079284 4.740068 2.606039 3.361728 5.210268 21 22 23 24 25 21 H 0.000000 22 H 4.060981 0.000000 23 H 3.368682 1.751644 0.000000 24 H 2.861675 1.751164 1.759270 0.000000 25 H 4.207344 3.078689 4.250744 3.547448 0.000000 26 H 3.088197 3.606227 4.316632 3.160419 1.750332 27 H 3.709976 4.280682 4.915335 4.314976 1.749684 28 H 4.825320 3.129841 3.626510 4.284898 3.040822 29 H 4.367088 4.294790 4.273905 4.908394 3.680692 30 H 4.329596 3.486717 3.071251 4.248335 4.247567 31 H 3.852024 7.244348 7.052126 6.265277 5.652806 32 H 3.197532 5.818700 5.949317 5.029222 3.949779 33 H 2.639365 6.096525 5.857513 4.860564 5.029610 34 H 4.156281 8.040203 7.200772 7.016159 7.351341 35 H 3.081785 7.067933 6.045800 5.837831 6.963651 36 H 3.751059 7.314873 6.217638 6.431515 7.177103 37 H 4.346501 6.719741 6.178423 6.501726 5.733465 38 H 4.170919 6.134793 6.046307 6.015718 4.436994 39 H 4.712937 7.522695 7.182068 7.101479 5.970908 40 H 6.440962 7.742642 5.999205 7.166498 9.648933 41 H 6.676730 7.334143 5.691621 7.156850 9.251037 42 H 6.674458 8.242734 6.580013 7.818581 9.743895 26 27 28 29 30 26 H 0.000000 27 H 1.758193 0.000000 28 H 4.227045 3.491929 0.000000 29 H 4.365736 3.232643 1.747662 0.000000 30 H 4.908621 4.338532 1.745922 1.762867 0.000000 31 H 4.273253 4.196057 7.042927 6.032587 6.990871 32 H 2.585870 2.597604 5.715099 5.012316 5.975416 33 H 3.402861 4.002994 6.606019 5.924946 6.502569 34 H 6.186807 5.967865 7.632016 6.288485 6.885147 35 H 5.706789 5.910223 7.264788 6.202633 6.388004 36 H 6.262206 6.003964 6.830491 5.495405 5.762032 37 H 5.436746 4.339733 5.015356 3.329811 4.414864 38 H 4.212076 2.852927 4.428904 2.976266 4.458672 39 H 5.372297 4.305435 6.070581 4.518989 5.807484 40 H 9.234149 9.453590 8.202966 7.739152 6.545725 41 H 9.149053 9.132174 7.322468 6.920439 5.610746 42 H 9.414972 9.315642 8.034473 7.271841 6.306116 31 32 33 34 35 31 H 0.000000 32 H 1.750032 0.000000 33 H 1.750248 1.756829 0.000000 34 H 3.013706 4.231778 3.555699 0.000000 35 H 3.541038 4.315939 3.160806 1.751342 0.000000 36 H 4.223875 4.914502 4.315377 1.750676 1.759554 37 H 4.301855 4.330037 4.916522 3.605879 4.292072 38 H 3.660968 3.185581 4.327694 4.300124 4.907995 39 H 3.123486 3.550266 4.278437 3.127515 4.281638 40 H 9.390245 9.385891 8.581494 7.413347 6.228612 41 H 9.705216 9.507580 9.013857 7.886706 6.908424 42 H 9.163811 9.284788 8.669739 6.919463 6.108703 36 37 38 39 40 36 H 0.000000 37 H 3.124928 0.000000 38 H 4.293705 1.757987 0.000000 39 H 3.558272 1.747523 1.749014 0.000000 40 H 5.807940 7.561325 8.734015 8.849024 0.000000 41 H 6.168438 7.195051 8.367592 8.706234 1.762982 42 H 5.215547 6.707262 8.109989 8.090080 1.761932 41 42 41 H 0.000000 42 H 1.774696 0.000000 Interatomic angles: C1-C2-N3=121.5234 C2-N3-C4=119.5691 N3-C4-C5=121.4229 C2-C1-C6=120.509 C1-C6-C7=122.0979 C6-C7-Si8=111.4739 C7-Si8-C9=106.1342 C7-Si8-C10=109.5936 C9-Si8-C10=109.9082 C7-Si8-C11=112.0091 C9-Si8-C11=108.9248 C10-Si8-C11=110.1822 C6-C7-Si12=112.7499 Si8-C7-Si12=124.5642 C7-Si12-C13=107.4568 C7-Si12-C14=107.8411 C13-Si12-C14=109.0766 C7-Si12-C15=112.2927 C13-Si12-C15=110.5907 C14-Si12-C15=109.4872 C2-N3-C16=119.3677 C4-N3-C16=121.0629 C2-C1-H17=119.0241 C6-C1-H17=120.4665 C1-C2-H18=121.9854 N3-C2-H18=116.4912 N3-C4-H19=116.8183 C5-C4-H19=121.7588 C4-C5-H20=118.993 C6-C7-H21=107.0457 Si8-C7-H21=102.3119 Si12-C7-H21= 95.0374 Si8-C9-H22=110.417 Si8-C9-H23=112.145 H22-C9-H23=107.199 Si8-C9-H24=111.7959 H22-C9-H24=107.1581 H23-C9-H24=107.8827 Si8-C10-H25=109.0998 Si8-C10-H26=112.1497 H25-C10-H26=107.1138 Si8-C10-H27=113.0743 H25-C10-H27=107.1341 H26-C10-H27=107.9831 Si8-C11-H28=108.6909 Si8-C11-H29=113.2758 H28-C11-H29=106.9139 Si8-C11-H30=112.4688 H28-C11-H30=106.7305 H29-C11-H30=108.4136 Si12-C13-H31=109.4997 Si12-C13-H32=113.1859 H31-C13-H32=107.235 Si12-C13-H33=111.7232 H31-C13-H33=107.0471 H32-C13-H33=107.8719 Si12-C14-H34=109.7448 Si12-C14-H35=111.6917 H34-C14-H35=107.1634 Si12-C14-H36=112.8259 H34-C14-H36=107.1819 H35-C14-H36=107.9759 Si12-C15-H37=112.8719 Si12-C15-H38=112.6087 H37-C15-H38=107.8785 Si12-C15-H39=109.306 H37-C15-H39=106.8263 H38-C15-H39=107.0297 N3-C16-H40=108.8186 N3-C16-H41=109.1512 H40-C16-H41=109.6251 N3-C16-H42=109.0843 H40-C16-H42=109.5415 H41-C16-H42=110.5905 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.409073 0.033755 1.003967 2 6 0 -2.763446 0.022838 1.125147 3 7 0 -3.568061 -0.035436 0.043578 4 6 0 -3.025090 -0.084499 -1.185409 5 6 0 -1.673826 -0.077650 -1.366259 6 6 0 -0.804556 -0.020499 -0.266686 7 6 0 0.672412 -0.006871 -0.440374 8 14 0 1.422221 1.733687 -0.015667 9 6 0 0.670323 2.942221 -1.248316 10 6 0 3.287658 1.683978 -0.225532 11 6 0 0.979270 2.286172 1.729052 12 14 0 1.499204 -1.705952 0.018442 13 6 0 3.016923 -1.906355 -1.070317 14 6 0 0.267694 -3.074555 -0.383639 15 6 0 1.972378 -1.801582 1.837938 16 6 0 -5.050446 -0.039628 0.232342 17 1 0 -0.810290 0.080272 1.886863 18 1 0 -3.247316 0.059677 2.078343 19 1 0 -3.702831 -0.128222 -2.010562 20 1 0 -1.283955 -0.115102 -2.361023 21 1 0 0.869913 -0.090494 -1.512987 22 1 0 1.065013 3.943402 -1.087326 23 1 0 -0.411936 3.004030 -1.154092 24 1 0 0.901126 2.667533 -2.275549 25 1 0 3.689050 2.685576 -0.082026 26 1 0 3.579623 1.362041 -1.222177 27 1 0 3.779861 1.035877 0.493855 28 1 0 1.477978 3.232450 1.932593 29 1 0 1.302250 1.587344 2.495680 30 1 0 -0.086390 2.461487 1.851278 31 1 0 3.440243 -2.898554 -0.924527 32 1 0 3.799194 -1.187379 -0.849390 33 1 0 2.769751 -1.816998 -2.126211 34 1 0 0.738138 -4.045593 -0.242356 35 1 0 -0.063794 -3.025924 -1.418952 36 1 0 -0.613574 -3.049093 0.252345 37 1 0 1.113300 -1.737096 2.502177 38 1 0 2.677086 -1.026573 2.127679 39 1 0 2.452083 -2.758588 2.035222 40 1 0 -5.523684 -0.107816 -0.733489 41 1 0 -5.348183 0.877259 0.718038 42 1 0 -5.327504 -0.893703 0.831215 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5404536 0.3079246 0.2433268 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1422.3860586885 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.67786950 A.U. after 12 cycles Convg = 0.6983D-08 -V/T = 2.0050 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000260802 0.001844644 -0.001291864 2 6 0.000255721 0.000116085 0.000657536 3 7 -0.000358582 -0.000277971 -0.000313996 4 6 0.000036322 0.000085123 0.000255284 5 6 -0.000155676 -0.000060816 0.000090012 6 6 -0.000782665 -0.001200672 0.001349867 7 6 0.008690622 0.005061210 -0.002143272 8 14 -0.002131330 0.003767105 -0.001720871 9 6 0.000028077 0.000266563 0.000366411 10 6 0.000642594 -0.000654575 0.000116367 11 6 0.000321608 -0.000560335 0.000036846 12 14 -0.011219548 -0.002108275 -0.000739571 13 6 0.000534096 -0.000284199 0.000539122 14 6 0.001022834 -0.000911310 0.000260334 15 6 0.000353383 0.000937784 0.000004785 16 6 0.000176909 0.000117290 0.000098830 17 1 0.000041671 0.000313326 -0.000287760 18 1 0.000022551 0.000005058 -0.000020450 19 1 0.000001134 -0.000012757 0.000033944 20 1 -0.000160674 -0.000091284 0.000140387 21 1 0.003551123 -0.006714864 0.003088340 22 1 -0.000121569 0.000076395 0.000037573 23 1 0.000058469 -0.000123800 -0.000054238 24 1 -0.000014169 0.000044638 0.000006136 25 1 0.000014978 0.000055063 -0.000275076 26 1 -0.000057850 -0.000030413 -0.000051982 27 1 -0.000406074 0.000541192 0.000320232 28 1 -0.000123808 0.000110569 -0.000054016 29 1 -0.000157149 0.000977491 -0.000350856 30 1 -0.000131691 -0.000200386 -0.000178619 31 1 -0.000094705 -0.000052271 0.000150180 32 1 -0.000254671 -0.000193622 0.000130152 33 1 0.000282586 0.000091120 -0.000394965 34 1 -0.000005648 -0.000240297 -0.000195115 35 1 0.000153836 0.000469707 0.000234913 36 1 -0.000237150 -0.000182445 -0.000052795 37 1 0.000332620 -0.000299403 0.000469575 38 1 0.000314457 -0.000777025 -0.000139049 39 1 -0.000651474 0.000085621 -0.000095634 40 1 0.000026725 -0.000036939 0.000016940 41 1 0.000007724 0.000071000 -0.000071433 42 1 -0.000066409 -0.000023324 0.000027796 ------------------------------------------------------------------- Cartesian Forces: Max 0.011219548 RMS 0.001655348 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000915( 1) 3 N 2 -0.000275( 2) 1 0.001123( 42) 4 C 3 -0.000495( 3) 2 0.000190( 43) 1 -0.000674( 82) 0 5 C 4 -0.000244( 4) 3 -0.000679( 44) 2 -0.000326( 83) 0 6 C 1 -0.000420( 5) 2 0.002233( 45) 3 -0.001437( 84) 0 7 C 6 0.000706( 6) 1 -0.003608( 46) 2 -0.000841( 85) 0 8 Si 7 -0.002481( 7) 6 0.012226( 47) 1 0.014231( 86) 0 9 C 8 -0.000092( 8) 7 -0.000881( 48) 6 0.000725( 87) 0 10 C 8 -0.000108( 9) 7 -0.000966( 49) 6 -0.000275( 88) 0 11 C 8 -0.000172( 10) 7 -0.000609( 50) 6 0.002967( 89) 0 12 Si 7 -0.000945( 11) 6 -0.001119( 51) 1 -0.033848( 90) 0 13 C 12 -0.000164( 12) 7 -0.001676( 52) 6 -0.000078( 91) 0 14 C 12 -0.000171( 13) 7 -0.002825( 53) 6 0.001158( 92) 0 15 C 12 -0.000387( 14) 7 -0.003095( 54) 6 0.000609( 93) 0 16 C 3 0.000066( 15) 2 0.000328( 55) 1 -0.000170( 94) 0 17 H 1 0.000103( 16) 2 0.000548( 56) 3 0.000553( 95) 0 18 H 2 -0.000030( 17) 1 -0.000011( 57) 6 -0.000009( 96) 0 19 H 4 0.000020( 18) 3 -0.000055( 58) 2 0.000023( 97) 0 20 H 5 -0.000206( 19) 4 -0.000110( 59) 3 0.000162( 98) 0 21 H 7 0.002365( 20) 6 -0.007925( 60) 1 0.013541( 99) 0 22 H 9 -0.000056( 21) 8 -0.000218( 61) 7 -0.000168( 100) 0 23 H 9 -0.000046( 22) 8 0.000269( 62) 7 0.000093( 101) 0 24 H 9 -0.000006( 23) 8 -0.000078( 63) 7 0.000052( 102) 0 25 H 10 0.000047( 24) 8 0.000570( 64) 7 0.000005( 103) 0 26 H 10 -0.000042( 25) 8 0.000145( 65) 7 0.000029( 104) 0 27 H 10 0.000490( 26) 8 -0.001124( 66) 7 0.000266( 105) 0 28 H 11 -0.000037( 27) 8 0.000174( 67) 7 -0.000289( 106) 0 29 H 11 0.000852( 28) 8 -0.001234( 68) 7 -0.000235( 107) 0 30 H 11 -0.000138( 29) 8 0.000373( 69) 7 -0.000366( 108) 0 31 H 13 -0.000091( 30) 12 -0.000329( 70) 7 -0.000030( 109) 0 32 H 13 0.000108( 31) 12 -0.000672( 71) 7 -0.000003( 110) 0 33 H 13 0.000211( 32) 12 0.000912( 72) 7 -0.000102( 111) 0 34 H 14 -0.000136( 33) 12 -0.000547( 73) 7 -0.000158( 112) 0 35 H 14 0.000158( 34) 12 0.001042( 74) 7 0.000256( 113) 0 36 H 14 0.000077( 35) 12 -0.000590( 75) 7 -0.000118( 114) 0 37 H 15 0.000227( 36) 12 -0.001162( 76) 7 -0.000421( 115) 0 38 H 15 0.000514( 37) 12 -0.001243( 77) 7 0.000574( 116) 0 39 H 15 0.000233( 38) 12 0.001278( 78) 7 -0.000040( 117) 0 40 H 16 0.000030( 39) 3 0.000013( 79) 2 -0.000072( 118) 0 41 H 16 -0.000085( 40) 3 -0.000095( 80) 2 -0.000056( 119) 0 42 H 16 0.000022( 41) 3 0.000050( 81) 2 0.000131( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.033848311 RMS 0.003906224 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 2 out of a maximum of 130 on scan point 25 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 Trust test= 1.04D+00 RLast= 1.21D-01 DXMaxT set to 1.70D-01 Maximum step size ( 0.170) exceeded in linear search. -- Step size scaled by 0.866 Quartic linear search produced a step of 1.41421. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.56970 0.00091 0.00035 0.00000 0.00035 2.57005 r2 2.54979 -0.00027 -0.00015 0.00000 -0.00015 2.54964 r3 2.54071 -0.00050 0.00074 0.00000 0.00074 2.54145 r4 2.57632 -0.00024 -0.00045 0.00000 -0.00045 2.57587 r5 2.66105 -0.00042 -0.00039 0.00000 -0.00039 2.66066 r6 2.81042 0.00071 -0.00282 0.00000 -0.00282 2.80760 r7 3.67022 -0.00248 -0.00776 0.00000 -0.00776 3.66246 r8 3.55817 -0.00009 -0.00077 0.00000 -0.00077 3.55740 r9 3.54865 -0.00011 -0.00060 0.00000 -0.00060 3.54805 r10 3.55825 -0.00017 0.00139 0.00000 0.00139 3.55965 r11 3.67452 -0.00094 0.00452 0.00000 0.00452 3.67904 r12 3.54998 -0.00016 -0.00078 0.00000 -0.00078 3.54920 r13 3.56120 -0.00017 -0.00186 0.00000 -0.00186 3.55934 r14 3.55731 -0.00039 -0.00202 0.00000 -0.00202 3.55528 r15 2.82393 0.00007 -0.00001 0.00000 -0.00001 2.82393 r16 2.01786 0.00010 0.00041 0.00000 0.00041 2.01827 r17 2.02127 -0.00003 -0.00011 0.00000 -0.00011 2.02117 r18 2.01955 0.00002 0.00012 0.00000 0.00012 2.01967 r19 2.02029 -0.00021 0.00069 0.00000 0.00069 2.02098 r20 2.06707 0.00236 0.00321 0.00000 0.00321 2.07028 r21 2.05630 -0.00006 -0.00023 0.00000 -0.00023 2.05607 r22 2.05623 -0.00005 0.00071 0.00000 0.00071 2.05694 r23 2.05619 -0.00001 -0.00009 0.00000 -0.00009 2.05609 r24 2.05703 0.00005 0.00009 0.00000 0.00009 2.05712 r25 2.05467 -0.00004 0.00006 0.00000 0.00006 2.05473 r26 2.05261 0.00049 -0.00003 0.00000 -0.00003 2.05258 r27 2.05762 -0.00004 0.00007 0.00000 0.00007 2.05768 r28 2.05311 0.00085 0.00048 0.00000 0.00048 2.05359 r29 2.05390 -0.00014 -0.00043 0.00000 -0.00043 2.05348 r30 2.05704 -0.00009 0.00008 0.00000 0.00008 2.05712 r31 2.05075 0.00011 0.00033 0.00000 0.00033 2.05108 r32 2.05624 0.00021 -0.00019 0.00000 -0.00019 2.05605 r33 2.05641 -0.00014 -0.00001 0.00000 -0.00001 2.05640 r34 2.05635 0.00016 -0.00010 0.00000 -0.00010 2.05625 r35 2.05430 0.00008 0.00033 0.00000 0.00033 2.05463 r36 2.05571 0.00023 0.00009 0.00000 0.00009 2.05580 r37 2.05381 0.00051 0.00083 0.00000 0.00083 2.05464 r38 2.05702 0.00023 -0.00011 0.00000 -0.00011 2.05691 r39 2.03655 0.00003 0.00017 0.00000 0.00017 2.03673 r40 2.03988 -0.00008 0.00004 0.00000 0.00004 2.03992 r41 2.03955 0.00002 -0.00017 0.00000 -0.00017 2.03938 a1 2.12098 0.00112 -0.00023 0.00000 -0.00023 2.12075 a2 2.08687 0.00019 0.00040 0.00000 0.00040 2.08727 a3 2.11923 -0.00068 -0.00002 0.00000 -0.00002 2.11921 a4 2.10328 0.00223 -0.00053 0.00000 -0.00053 2.10275 a5 2.13101 -0.00361 -0.00382 0.00000 -0.00382 2.12719 a6 1.94559 0.01223 0.01369 0.00000 0.01369 1.95927 a7 1.85239 -0.00088 -0.01104 0.00000 -0.01104 1.84135 a8 1.91277 -0.00097 0.00201 0.00000 0.00201 1.91478 a9 1.95493 -0.00061 0.00669 0.00000 0.00669 1.96161 a10 1.96786 -0.00112 -0.01099 0.00000 -0.01099 1.95686 a11 1.87547 -0.00168 0.00166 0.00000 0.00166 1.87714 a12 1.88218 -0.00283 -0.00559 0.00000 -0.00559 1.87659 a13 1.95988 -0.00309 -0.00429 0.00000 -0.00429 1.95559 a14 2.08336 0.00033 0.00193 0.00000 0.00193 2.08529 a15 2.07736 0.00055 0.00195 0.00000 0.00195 2.07931 a16 2.12905 -0.00001 0.00008 0.00000 0.00008 2.12912 a17 2.03886 -0.00006 -0.00042 0.00000 -0.00042 2.03844 a18 2.07682 -0.00011 0.00073 0.00000 0.00073 2.07754 a19 1.86830 -0.00793 -0.01025 0.00000 -0.01025 1.85805 a20 1.92714 -0.00022 0.00436 0.00000 0.00436 1.93150 a21 1.95730 0.00027 -0.00445 0.00000 -0.00445 1.95284 a22 1.95121 -0.00008 -0.00080 0.00000 -0.00080 1.95041 a23 1.90415 0.00057 -0.00074 0.00000 -0.00074 1.90341 a24 1.95738 0.00014 0.00094 0.00000 0.00094 1.95832 a25 1.97352 -0.00112 -0.00067 0.00000 -0.00067 1.97285 a26 1.89701 0.00017 -0.00095 0.00000 -0.00095 1.89607 a27 1.97704 -0.00123 -0.00135 0.00000 -0.00135 1.97569 a28 1.96295 0.00037 0.00246 0.00000 0.00246 1.96541 a29 1.91113 -0.00033 -0.00193 0.00000 -0.00193 1.90920 a30 1.97547 -0.00067 -0.00178 0.00000 -0.00178 1.97369 a31 1.94994 0.00091 0.00341 0.00000 0.00341 1.95335 a32 1.91541 -0.00055 0.00045 0.00000 0.00045 1.91586 a33 1.94939 0.00104 0.00130 0.00000 0.00130 1.95069 a34 1.96918 -0.00059 -0.00252 0.00000 -0.00252 1.96666 a35 1.96999 -0.00116 -0.00479 0.00000 -0.00479 1.96520 a36 1.96539 -0.00124 -0.00333 0.00000 -0.00333 1.96207 a37 1.90775 0.00128 0.00489 0.00000 0.00489 1.91264 a38 1.89924 0.00001 0.00009 0.00000 0.00009 1.89933 a39 1.90505 -0.00010 0.00036 0.00000 0.00036 1.90541 a40 1.90388 0.00005 -0.00042 0.00000 -0.00042 1.90346 d1 0.00038 -0.00067 -0.00009 0.00000 -0.00009 0.00029 d2 0.00077 -0.00033 0.00087 0.00000 0.00087 0.00164 d3 -0.00371 -0.00144 -0.00322 0.00000 -0.00322 -0.00693 d4 3.13863 -0.00084 -0.00487 0.00000 -0.00487 3.13375 d6 5.19639 0.00072 0.01676 0.00000 0.01676 5.21316 d7 3.12581 -0.00028 0.01503 0.00000 0.01503 3.14084 d8 0.98591 0.00297 0.01401 0.00000 0.01401 0.99992 d10 2.59828 -0.00008 -0.00625 0.00000 -0.00625 2.59203 d11 0.54821 0.00116 -0.00865 0.00000 -0.00865 0.53956 d12 4.72459 0.00061 -0.00698 0.00000 -0.00698 4.71761 d13 3.14561 -0.00017 0.00136 0.00000 0.00136 3.14697 d14 3.14197 0.00055 0.00142 0.00000 0.00142 3.14339 d15 3.13776 -0.00001 -0.00213 0.00000 -0.00213 3.13562 d16 3.14315 0.00002 0.00307 0.00000 0.00307 3.14622 d17 3.14459 0.00016 0.00470 0.00000 0.00470 3.14929 d18 9.39316 0.01354 0.11476 0.00000 0.11476 9.50793 d19 3.16593 -0.00017 -0.00551 0.00000 -0.00551 3.16043 d20 1.08060 0.00009 -0.00768 0.00000 -0.00768 1.07292 d21 5.24638 0.00005 -0.00228 0.00000 -0.00228 5.24410 d22 3.04476 0.00000 0.00841 0.00000 0.00841 3.05318 d23 0.97652 0.00003 0.00860 0.00000 0.00860 0.98511 d24 5.12352 0.00027 0.00763 0.00000 0.00763 5.13115 d25 3.07785 -0.00029 -0.00535 0.00000 -0.00535 3.07250 d26 1.00655 -0.00024 -0.00317 0.00000 -0.00317 1.00338 d27 5.13656 -0.00037 -0.00554 0.00000 -0.00554 5.13102 d28 3.25659 -0.00003 0.00947 0.00000 0.00947 3.26606 d29 1.16956 0.00000 0.01208 0.00000 0.01208 1.18163 d30 5.32332 -0.00010 0.00966 0.00000 0.00966 5.33298 d31 3.03301 -0.00016 0.02714 0.00000 0.02714 3.06014 d32 0.96133 0.00026 0.02641 0.00000 0.02641 0.98774 d33 5.11773 -0.00012 0.02664 0.00000 0.02664 5.14437 d34 1.09440 -0.00042 -0.00258 0.00000 -0.00258 1.09182 d35 -1.04280 0.00057 0.00167 0.00000 0.00167 -1.04114 d36 3.16661 -0.00004 0.00040 0.00000 0.00040 3.16701 d37 -3.12365 -0.00007 0.00015 0.00000 0.00015 -3.12351 d38 1.07209 -0.00006 -0.00035 0.00000 -0.00035 1.07174 d39 -1.03866 0.00013 0.00033 0.00000 0.00033 -1.03833 d5 11.33253 0.01423 0.10625 0.00000 0.10625 11.43878 d9 7.59218 -0.03385 0.00000 0.00000 0.00000 7.59218 Item Value Threshold Converged? Maximum Force 0.014231 0.002500 NO RMS Force 0.002400 0.001667 NO Maximum Displacement 0.114764 0.010000 NO RMS Displacement 0.015588 0.006667 NO Predicted change in Energy=-2.037545D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.360010( 1) 3 3 N 2 1.349213( 2) 1 121.510( 42) 4 4 C 3 1.344878( 3) 2 119.592( 43) 1 0.017( 82) 0 5 5 C 4 1.363094( 4) 3 121.422( 44) 2 0.094( 83) 0 6 6 C 1 1.407962( 5) 2 120.479( 45) 3 -0.397( 84) 0 7 7 C 6 1.485716( 6) 1 121.879( 46) 2 179.551( 85) 0 8 8 Si 7 1.938089( 7) 6 112.258( 47) 1 655.394( 86) 0 9 9 C 8 1.882495( 8) 7 105.502( 48) 6 298.692( 87) 0 10 10 C 8 1.877547( 9) 7 109.709( 49) 6 179.957( 88) 0 11 11 C 8 1.883683( 10) 7 112.392( 50) 6 57.291( 89) 0 12 12 Si 7 1.946862( 11) 6 112.120( 51) 1 435.000( 90) 0 13 13 C 12 1.878155( 12) 7 107.552( 52) 6 148.513( 91) 0 14 14 C 12 1.883523( 13) 7 107.521( 53) 6 30.915( 92) 0 15 15 C 12 1.881375( 14) 7 112.047( 54) 6 270.299( 93) 0 16 16 C 3 1.494357( 15) 2 119.478( 55) 1 180.308( 94) 0 17 17 H 1 1.068024( 16) 2 119.136( 56) 3 180.103( 95) 0 18 18 H 2 1.069557( 17) 1 121.990( 57) 6 179.658( 96) 0 19 19 H 4 1.068766( 18) 3 116.794( 58) 2 180.265( 97) 0 20 20 H 5 1.069457( 19) 4 119.035( 59) 3 180.441( 98) 0 21 21 H 7 1.095545( 20) 6 106.458( 60) 1 544.764( 99) 0 22 22 H 9 1.088026( 21) 8 110.667( 61) 7 181.079(100) 0 23 23 H 9 1.088487( 22) 8 111.890( 62) 7 61.474(101) 0 24 24 H 9 1.088037( 23) 8 111.750( 63) 7 300.465(102) 0 25 25 H 10 1.088583( 24) 8 109.057( 64) 7 174.934(103) 0 26 26 H 10 1.087315( 25) 8 112.204( 65) 7 56.443(104) 0 27 27 H 10 1.086178( 26) 8 113.036( 66) 7 293.993(105) 0 28 28 H 11 1.088879( 27) 8 108.637( 67) 7 176.041(106) 0 29 29 H 11 1.086713( 28) 8 113.198( 68) 7 57.489(107) 0 30 30 H 11 1.086653( 29) 8 112.610( 69) 7 293.986(108) 0 31 31 H 13 1.088580( 30) 12 109.389( 70) 7 187.131(109) 0 32 32 H 13 1.085385( 31) 12 113.084( 71) 7 67.703(110) 0 33 33 H 13 1.088013( 32) 12 111.919( 72) 7 305.557(111) 0 34 34 H 14 1.088199( 33) 12 109.771( 73) 7 175.333(112) 0 35 35 H 14 1.088121( 34) 12 111.766( 74) 7 56.593(113) 0 36 36 H 14 1.087263( 35) 12 112.682( 75) 7 294.751(114) 0 37 37 H 15 1.087881( 36) 12 112.598( 76) 7 62.557(115) 0 38 38 H 15 1.087268( 37) 12 112.418( 77) 7 -59.653(116) 0 39 39 H 15 1.088470( 38) 12 109.586( 78) 7 181.456(117) 0 40 40 H 16 1.077790( 39) 3 108.824( 79) 2 -178.964(118) 0 41 41 H 16 1.079479( 40) 3 109.172( 80) 2 61.406(119) 0 42 42 H 16 1.079195( 41) 3 109.060( 81) 2 -59.492(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.360010 3 7 0 1.150267 0.000000 2.065178 4 6 0 2.327686 0.000343 1.415270 5 6 0 2.387717 0.002604 0.053500 6 6 0 1.213379 0.008413 -0.714141 7 6 0 1.249774 -0.001223 -2.199380 8 14 0 0.516514 -1.634739 -2.941096 9 6 0 1.612710 -3.019554 -2.289614 10 6 0 0.596235 -1.570514 -4.815850 11 6 0 -1.255876 -1.943869 -2.383123 12 14 0 0.782098 1.730823 -2.955402 13 6 0 1.735992 1.923890 -4.561727 14 6 0 1.343092 3.052002 -1.735799 15 6 0 -1.067509 1.892530 -3.259338 16 6 0 1.097295 -0.006991 3.558580 17 1 0 -0.932883 0.001677 -0.520001 18 1 0 -0.907136 -0.000875 1.926627 19 1 0 3.210502 -0.004088 2.017661 20 1 0 3.344693 -0.004404 -0.423876 21 1 0 2.304978 -0.078897 -2.483509 22 1 0 1.283710 -3.982801 -2.673952 23 1 0 1.588430 -3.079250 -1.203036 24 1 0 2.649563 -2.889445 -2.592652 25 1 0 0.266331 -2.526532 -5.218598 26 1 0 1.607398 -1.402560 -5.178609 27 1 0 -0.045250 -0.804882 -5.242567 28 1 0 -1.629517 -2.833315 -2.888034 29 1 0 -1.931766 -1.130898 -2.634512 30 1 0 -1.330443 -2.136307 -1.316248 31 1 0 1.595541 2.932486 -4.946453 32 1 0 1.409858 1.236292 -5.335617 33 1 0 2.805390 1.783840 -4.418384 34 1 0 1.173772 4.039878 -2.159602 35 1 0 2.406305 2.974449 -1.517689 36 1 0 0.802696 3.009151 -0.793316 37 1 0 -1.648918 1.830094 -2.341978 38 1 0 -1.442459 1.137472 -3.945962 39 1 0 -1.280665 2.862560 -3.704729 40 1 0 2.104250 0.012530 3.942365 41 1 0 0.599566 -0.905176 3.891453 42 1 0 0.564832 0.868790 3.896447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360010 0.000000 3 N 2.363911 1.349213 0.000000 4 C 2.724171 2.328342 1.344878 0.000000 5 C 2.388318 2.721795 2.361808 1.363094 0.000000 6 C 1.407962 2.403011 2.780048 2.403359 1.402989 7 C 2.529666 3.772425 4.265719 3.771948 2.523965 8 Si 3.404292 4.630191 5.304413 4.993171 3.892287 9 C 4.118358 5.003828 5.319377 4.832921 3.901828 10 C 5.100434 6.400255 7.079690 6.655251 5.421686 11 C 3.321916 4.400783 5.418074 5.572222 4.796004 12 Si 3.513094 4.714892 5.323300 4.948351 3.823382 13 C 5.246368 6.463899 6.925337 6.306713 5.041469 14 C 3.759204 4.550017 4.878456 4.495697 3.686688 15 C 3.917210 5.104863 6.070476 6.079447 5.146388 16 C 3.723922 2.457196 1.494357 2.471375 3.735086 17 H 1.068024 2.098741 3.320040 3.791646 3.369761 18 H 2.129504 1.069557 2.062064 3.274990 3.790076 19 H 3.791872 3.277171 2.060787 1.068766 2.129541 20 H 3.371447 3.790677 3.318269 2.101614 1.069457 21 H 3.389243 4.482387 4.693627 3.899650 2.539667 22 H 4.965947 5.812354 6.191919 5.803193 4.953915 23 H 3.667722 4.309768 4.511651 4.109248 3.422801 24 H 4.700098 5.567101 5.682619 4.951556 3.928693 25 H 5.804141 7.052118 7.760032 7.392055 6.220275 26 H 5.600794 6.877822 7.392468 6.779836 5.473422 27 H 5.304187 6.651610 7.448506 7.113790 5.883851 28 H 4.361621 5.359932 6.347376 6.496729 5.730028 29 H 3.457066 4.578958 5.732795 5.985262 5.212309 30 H 2.840141 3.673724 4.706567 5.040672 4.502874 31 H 5.967631 7.135594 7.613193 7.043083 5.849041 32 H 5.655521 6.953239 7.507834 6.924193 5.614337 33 H 5.529413 6.666493 6.925178 6.118871 4.831667 34 H 4.728873 5.485073 5.845505 5.516255 4.761415 35 H 4.115948 4.787359 4.823061 4.177767 3.361673 36 H 3.213823 3.786307 4.164947 4.031919 3.502673 37 H 3.398976 4.446672 5.532423 5.768733 5.037109 38 H 4.352602 5.614968 6.644537 6.652057 5.652776 39 H 4.853800 5.957007 6.884439 6.886717 5.980022 40 H 4.468811 3.331153 2.105724 2.536983 3.899195 41 H 4.040078 2.754456 2.111373 3.152435 4.330292 42 H 4.031889 2.739953 2.109757 3.165137 4.340671 6 7 8 9 10 6 C 0.000000 7 C 1.485716 0.000000 8 Si 2.853927 1.938089 0.000000 9 C 3.436592 3.041412 1.882495 0.000000 10 C 4.438232 3.120209 1.877547 3.084609 0.000000 11 C 3.562882 3.175833 1.883683 3.065065 3.080239 12 Si 2.859362 1.946862 3.376055 4.868190 3.794026 13 C 4.329676 3.085960 4.096024 5.441998 3.684357 14 C 3.213105 3.089628 4.909329 6.102721 5.604656 15 C 3.902612 3.174840 3.879695 5.679129 4.145292 16 C 4.274325 5.759981 6.725522 6.598678 8.533859 17 H 2.155035 2.753963 3.261949 4.328904 4.823309 18 H 3.386787 4.655770 5.328322 5.765304 7.084129 19 H 3.383991 4.650580 5.874169 5.495324 7.482309 20 H 2.151026 2.746108 4.122254 3.946121 5.412593 21 H 2.080836 1.095545 2.414256 3.027259 3.253389 22 H 4.446976 4.009905 2.484623 1.088026 3.298406 23 H 3.148547 3.252943 2.501293 1.088487 4.038955 24 H 3.740188 3.233558 2.499119 1.088037 3.301265 25 H 5.254805 4.057095 2.458638 3.261097 1.088583 26 H 4.698678 3.311713 2.500080 3.310739 1.087315 27 H 4.769931 3.403519 2.510182 4.046423 1.086178 28 H 4.569823 4.096987 2.458627 3.302245 3.203921 29 H 3.857174 3.404071 2.518318 4.031040 3.367831 30 H 3.381330 3.463528 2.510568 3.223308 4.034777 31 H 5.158364 4.033932 5.103459 6.518118 4.614399 32 H 4.785847 3.375359 3.843776 5.237510 2.968215 33 H 4.405458 3.245053 4.371271 5.387648 4.036092 34 H 4.282947 4.042012 5.765761 7.074260 6.234237 35 H 3.296382 3.264490 5.180928 6.095387 5.900077 36 H 3.029745 3.352498 5.124507 6.264209 6.098913 37 H 3.763126 3.431686 4.129541 5.844660 4.767063 38 H 4.332773 3.405186 3.540125 5.418341 3.499452 39 H 4.828046 4.107365 4.902927 6.706224 4.940596 40 H 4.740961 6.200915 7.253719 6.947856 9.026986 41 H 4.735283 6.191781 6.871891 6.610797 8.732687 42 H 4.734805 6.195577 7.281619 7.381369 9.047392 11 12 13 14 15 11 C 0.000000 12 Si 4.240778 0.000000 13 C 5.353237 1.878155 0.000000 14 C 5.668544 1.883523 3.068041 0.000000 15 C 3.939694 1.881375 3.091410 3.078400 0.000000 16 C 6.677779 6.749171 8.371118 6.119502 7.401254 17 H 2.713060 3.444167 5.210887 3.995336 3.331279 18 H 4.740336 5.448532 7.265644 5.272282 5.523127 19 H 6.563397 5.799863 7.012818 5.188003 7.053032 20 H 5.363339 3.998316 4.840253 3.881903 5.577251 21 H 4.020930 2.411831 2.941749 3.359587 3.982725 22 H 3.269759 5.742502 6.217496 7.097331 6.355346 23 H 3.282038 5.182447 6.027768 6.159244 6.000082 24 H 4.023738 4.996587 5.280158 6.143440 6.093306 25 H 3.270555 4.849035 4.732614 6.664033 5.014572 26 H 4.038081 3.929613 3.385609 5.636126 4.657934 27 H 3.307466 3.513606 3.329049 5.394485 3.500606 28 H 1.088879 5.162536 6.062911 6.693355 4.773607 29 H 1.086713 3.956953 5.147654 5.387860 3.206005 30 H 1.086653 4.701527 6.035011 5.851698 4.480654 31 H 6.203231 2.463730 1.088580 3.222780 3.319593 32 H 5.092816 2.510789 1.085385 4.032362 3.298321 33 H 5.876392 2.497365 1.088013 3.307992 4.044075 34 H 6.462073 2.473549 3.250185 1.088199 3.293003 35 H 6.192770 2.500335 3.289250 1.088121 4.033767 36 H 5.594426 2.511805 4.031099 1.087263 3.290254 37 H 3.794598 2.509180 4.048914 3.288257 1.087881 38 H 3.460049 2.506378 3.331692 4.038507 1.087268 39 H 4.984879 2.469274 3.273494 3.285829 1.088470 40 H 7.424940 7.230478 8.724018 6.485315 8.090673 41 H 6.625092 7.339021 8.986175 6.919398 7.857488 42 H 7.117515 6.909279 8.603811 6.090509 7.410657 16 17 18 19 20 16 C 0.000000 17 H 4.555932 0.000000 18 H 2.584773 2.446764 0.000000 19 H 2.615356 4.858745 4.118646 0.000000 20 H 4.572828 4.278660 4.858284 2.445221 0.000000 21 H 6.162022 3.787559 5.456470 4.591961 2.308386 22 H 7.395016 5.042703 6.466905 6.446232 5.013794 23 H 5.687968 4.039266 5.049657 4.739265 3.625772 24 H 6.968194 5.048602 6.435668 5.467624 3.675630 25 H 9.169375 5.468708 7.668781 8.209403 6.231115 26 H 8.862634 5.488856 7.666288 7.504129 5.251716 27 H 8.910793 4.872480 7.265440 7.997006 5.945777 28 H 7.548671 3.758997 5.632540 7.449574 6.230375 29 H 6.985181 2.598394 4.809449 7.025335 5.830687 30 H 5.847379 2.315824 3.905829 6.023412 5.215193 31 H 9.012456 5.880140 7.880814 7.728547 5.669088 32 H 8.986110 5.495713 7.722644 7.671477 5.422925 33 H 8.352043 5.687546 7.564867 6.692046 4.409622 34 H 7.005755 4.840801 6.111885 6.160475 4.907328 35 H 6.030837 4.580713 5.629810 4.692240 3.309164 36 H 5.303103 3.483078 4.402485 4.772707 3.959766 37 H 6.762628 2.678696 4.703581 6.781197 5.655143 38 H 8.004892 3.645121 6.005806 7.649706 6.051925 39 H 8.163619 4.295125 6.328582 7.818823 6.354322 40 H 1.077790 5.397870 3.623787 2.220035 4.539057 41 H 1.079479 4.757279 2.635992 3.337671 5.193185 42 H 1.079195 4.743421 2.608294 3.360256 5.211072 21 22 23 24 25 21 H 0.000000 22 H 4.039768 0.000000 23 H 3.339936 1.752955 0.000000 24 H 2.833696 1.751454 1.758709 0.000000 25 H 4.198537 3.103386 4.263587 3.564701 0.000000 26 H 3.082574 3.610502 4.314722 3.159764 1.750249 27 H 3.696354 4.296870 4.915229 4.316188 1.749782 28 H 4.819825 3.139115 3.640725 4.289630 3.019914 29 H 4.368010 4.298161 4.270477 4.907424 3.668368 30 H 4.337249 3.476593 3.069492 4.246984 4.234418 31 H 3.954468 7.285787 7.081962 6.367591 5.625099 32 H 3.265804 5.859975 5.977793 5.107096 3.934487 33 H 2.732021 6.213912 5.955594 5.019679 5.066208 34 H 4.283556 8.039902 7.195064 7.097959 7.300592 35 H 3.204060 7.141463 6.116797 5.966572 6.966851 36 H 3.827485 7.256415 6.152550 6.437543 7.107362 37 H 4.392900 6.519223 5.989931 6.388570 5.560873 38 H 4.202571 5.938620 5.872876 5.898487 4.238454 39 H 4.795871 7.382242 7.056577 7.054713 5.807522 40 H 6.429659 7.772490 6.024975 7.171141 9.682356 41 H 6.650663 7.283157 5.626569 7.084026 9.259204 42 H 6.680573 8.199076 6.529893 7.783240 9.731462 26 27 28 29 30 26 H 0.000000 27 H 1.758567 0.000000 28 H 4.215615 3.488304 0.000000 29 H 4.367140 3.235302 1.747527 0.000000 30 H 4.907864 4.340553 1.745215 1.763591 0.000000 31 H 4.341274 4.092407 6.919721 5.856454 6.887121 32 H 2.650889 2.508463 5.638276 4.905711 5.919375 33 H 3.488018 3.937881 6.582438 5.841108 6.488137 34 H 6.238796 5.870468 7.458540 6.050358 6.717709 35 H 5.761840 5.845356 7.203876 6.076185 6.334327 36 H 6.272283 5.921292 6.666176 5.292191 5.594594 37 H 5.394453 4.234179 4.695310 2.988822 4.109244 38 H 4.156058 2.721418 4.113557 2.665488 4.200664 39 H 5.357657 4.164292 5.764693 4.185333 5.540397 40 H 9.243457 9.468447 8.288196 7.800780 6.638346 41 H 9.139428 9.157302 7.392427 7.003343 5.688653 42 H 9.412896 9.311013 8.034296 7.272219 6.308317 31 32 33 34 35 31 H 0.000000 32 H 1.750143 0.000000 33 H 1.749851 1.757451 0.000000 34 H 3.028324 4.242983 3.585245 0.000000 35 H 3.523567 4.311690 3.160831 1.751093 0.000000 36 H 4.228833 4.913672 4.318945 1.751238 1.759967 37 H 4.304076 4.320947 4.914719 3.589427 4.293464 38 H 3.667765 3.174369 4.322637 4.296476 4.907543 39 H 3.133580 3.541674 4.285881 3.130137 4.288287 40 H 9.369952 9.384067 8.575037 7.370164 6.219034 41 H 9.686496 9.506907 9.008322 7.835722 6.897435 42 H 9.138822 9.277937 8.659897 6.863114 6.094070 36 37 38 39 40 36 H 0.000000 37 H 3.130326 0.000000 38 H 4.299195 1.759294 0.000000 39 H 3.583044 1.748911 1.749371 0.000000 40 H 5.753299 7.542067 8.721831 8.835065 0.000000 41 H 6.108214 7.168894 8.352685 8.685222 1.763194 42 H 5.160581 6.689001 8.099678 8.072103 1.762129 41 42 41 H 0.000000 42 H 1.774312 0.000000 Interatomic angles: C1-C2-N3=121.5103 C2-N3-C4=119.592 N3-C4-C5=121.4218 C2-C1-C6=120.4786 C1-C6-C7=121.8789 C6-C7-Si8=112.2582 C7-Si8-C9=105.5017 C7-Si8-C10=109.7088 C9-Si8-C10=110.2427 C7-Si8-C11=112.3922 C9-Si8-C11=108.9456 C10-Si8-C11=109.9584 C6-C7-Si12=112.1201 Si8-C7-Si12=120.6871 C7-Si12-C13=107.5521 C7-Si12-C14=107.5206 C13-Si12-C14=109.2942 C7-Si12-C15=112.0469 C13-Si12-C15=110.6286 C14-Si12-C15=109.7021 C2-N3-C16=119.4784 C4-N3-C16=120.9289 C2-C1-H17=119.1358 C6-C1-H17=120.3837 C1-C2-H18=121.9898 N3-C2-H18=116.5 N3-C4-H19=116.7943 C5-C4-H19=121.7837 C4-C5-H20=119.0345 C6-C7-H21=106.4585 Si8-C7-H21=101.8528 Si12-C7-H21=101.171 Si8-C9-H22=110.6669 Si8-C9-H23=111.8898 H22-C9-H23=107.297 Si8-C9-H24=111.7502 H22-C9-H24=107.1959 H23-C9-H24=107.809 Si8-C10-H25=109.0574 Si8-C10-H26=112.2037 H25-C10-H26=107.1009 Si8-C10-H27=113.0362 H25-C10-H27=107.1405 H26-C10-H27=108.0156 Si8-C11-H28=108.6367 Si8-C11-H29=113.1985 H28-C11-H29=106.8816 Si8-C11-H30=112.6097 H28-C11-H30=106.6817 H29-C11-H30=108.477 Si12-C13-H31=109.3892 Si12-C13-H32=113.0841 H31-C13-H32=107.2294 Si12-C13-H33=111.9185 H31-C13-H33=107.0161 H32-C13-H33=107.9224 Si12-C14-H34=109.7706 Si12-C14-H35=111.7664 H34-C14-H35=107.1456 Si12-C14-H36=112.6815 H34-C14-H36=107.2197 H35-C14-H36=108.004 Si12-C15-H37=112.5976 Si12-C15-H38=112.4182 H37-C15-H38=107.9607 Si12-C15-H39=109.5864 H37-C15-H39=106.95 H38-C15-H39=107.0345 N3-C16-H40=108.8235 N3-C16-H41=109.172 H40-C16-H41=109.6361 N3-C16-H42=109.0605 H40-C16-H42=109.5593 H41-C16-H42=110.5601 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.393652 -0.107496 0.961921 2 6 0 2.745159 -0.103756 1.113720 3 7 0 3.573344 0.013504 0.055072 4 6 0 3.057929 0.130100 -1.181637 5 6 0 1.711293 0.134623 -1.392765 6 6 0 0.818277 0.020559 -0.316712 7 6 0 -0.653510 0.010536 -0.519431 8 14 0 -1.449098 -1.690297 -0.039437 9 6 0 -0.660991 -2.956439 -1.188157 10 6 0 -3.304192 -1.623559 -0.321136 11 6 0 -1.086658 -2.174026 1.744633 12 14 0 -1.480706 1.684882 0.030644 13 6 0 -2.974000 1.968192 -1.072658 14 6 0 -0.224958 3.058997 -0.256701 15 6 0 -1.989890 1.659505 1.841627 16 6 0 5.051638 0.005344 0.273442 17 1 0 0.773535 -0.200784 1.826459 18 1 0 3.207753 -0.194014 2.073830 19 1 0 3.754413 0.215855 -1.987748 20 1 0 1.343013 0.222280 -2.392977 21 1 0 -0.817887 0.038262 -1.602220 22 1 0 -1.065974 -3.948870 -1.001423 23 1 0 0.416934 -3.015280 -1.048801 24 1 0 -0.849081 -2.723869 -2.234273 25 1 0 -3.727671 -2.608939 -0.134843 26 1 0 -3.555002 -1.356075 -1.344757 27 1 0 -3.809954 -0.927273 0.341566 28 1 0 -1.617433 -3.097835 1.969381 29 1 0 -1.422659 -1.433607 2.465625 30 1 0 -0.032038 -2.370036 1.918330 31 1 0 -3.385909 2.956563 -0.876547 32 1 0 -3.769616 1.249235 -0.904857 33 1 0 -2.711138 1.936455 -2.127962 34 1 0 -0.678608 4.023751 -0.038465 35 1 0 0.110650 3.089028 -1.291338 36 1 0 0.652364 2.964776 0.378570 37 1 0 -1.141805 1.541617 2.512701 38 1 0 -2.703255 0.868775 2.060736 39 1 0 -2.469601 2.602050 2.099025 40 1 0 5.544302 0.126775 -0.677435 41 1 0 5.339785 -0.937296 0.713527 42 1 0 5.316225 0.824256 0.924625 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5526867 0.3070194 0.2450951 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1426.5276860670 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.67982329 A.U. after 16 cycles Convg = 0.5167D-08 -V/T = 2.0050 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000128794 0.003956432 0.000211468 2 6 0.000127018 0.000207481 0.000409327 3 7 0.000201740 -0.000320787 -0.000065581 4 6 -0.000117731 -0.000048311 -0.000082294 5 6 0.000058992 -0.000253729 -0.000234825 6 6 -0.002432390 -0.004254521 0.001447009 7 6 0.006673085 0.001825325 -0.001738018 8 14 -0.000637426 0.000807261 0.000472693 9 6 -0.000180906 -0.000479720 -0.000072062 10 6 0.000420456 -0.000458362 0.000144001 11 6 -0.000232738 -0.000557286 -0.000558308 12 14 -0.002698263 -0.001940679 -0.000052962 13 6 0.000006213 0.000323800 -0.000005110 14 6 0.000100818 0.000446317 -0.000111707 15 6 0.000061894 -0.000380472 0.000196913 16 6 -0.000185772 0.000132860 0.000033835 17 1 0.000549774 0.000540012 0.000719704 18 1 -0.000019053 -0.000069286 0.000058558 19 1 -0.000029856 0.000045664 -0.000067175 20 1 -0.000350443 0.000226156 0.000285253 21 1 -0.000655279 0.000219095 -0.000469886 22 1 0.000010573 -0.000060514 0.000186429 23 1 -0.000034526 -0.000257570 -0.000273916 24 1 0.000018204 0.000042795 -0.000056782 25 1 0.000024969 0.000079045 -0.000160922 26 1 -0.000058564 0.000222129 -0.000021175 27 1 -0.000207752 0.000234696 0.000050648 28 1 -0.000048833 0.000130766 -0.000118400 29 1 -0.000117764 0.000395269 -0.000073544 30 1 -0.000106551 -0.000663771 -0.000551411 31 1 -0.000050123 -0.000007781 -0.000167746 32 1 0.000097577 -0.000055907 0.000107134 33 1 0.000000026 -0.000147163 0.000019921 34 1 0.000032681 0.000025038 0.000097537 35 1 0.000006225 0.000045761 0.000078716 36 1 -0.000096113 0.000163138 -0.000100391 37 1 -0.000099177 -0.000114132 0.000107401 38 1 0.000002223 -0.000075141 0.000184804 39 1 -0.000083927 0.000012873 0.000150158 40 1 -0.000074515 -0.000026186 -0.000019906 41 1 0.000042122 0.000039888 -0.000088492 42 1 -0.000045684 0.000049514 0.000129104 ------------------------------------------------------------------- Cartesian Forces: Max 0.006673085 RMS 0.000939372 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000358( 1) 3 N 2 -0.000485( 2) 1 -0.000242( 42) 4 C 3 -0.000337( 3) 2 -0.001382( 43) 1 0.000250( 82) 0 5 C 4 -0.000063( 4) 3 -0.000545( 44) 2 -0.000081( 83) 0 6 C 1 0.000381( 5) 2 -0.000036( 45) 3 -0.000889( 84) 0 7 C 6 0.002789( 6) 1 0.003514( 46) 2 -0.000967( 85) 0 8 Si 7 0.001307( 7) 6 0.009859( 47) 1 0.002886( 86) 0 9 C 8 0.000372( 8) 7 0.002557( 48) 6 -0.000196( 87) 0 10 C 8 -0.000002( 9) 7 -0.001137( 49) 6 -0.000186( 88) 0 11 C 8 0.000204( 10) 7 0.005102( 50) 6 0.002528( 89) 0 12 Si 7 -0.001059( 11) 6 0.000647( 51) 1 -0.013422( 90) 0 13 C 12 0.000078( 12) 7 -0.000154( 52) 6 -0.000195( 91) 0 14 C 12 0.000467( 13) 7 0.001795( 53) 6 -0.000009( 92) 0 15 C 12 -0.000034( 14) 7 -0.003050( 54) 6 0.001341( 93) 0 16 C 3 0.000063( 15) 2 -0.000711( 55) 1 -0.000200( 94) 0 17 H 1 -0.000830( 16) 2 -0.000729( 56) 3 0.000954( 95) 0 18 H 2 0.000047( 17) 1 0.000080( 57) 6 0.000119( 96) 0 19 H 4 -0.000063( 18) 3 0.000078( 58) 2 -0.000082( 97) 0 20 H 5 -0.000442( 19) 4 -0.000197( 59) 3 -0.000395( 98) 0 21 H 7 -0.000525( 20) 6 0.001297( 60) 1 -0.000344( 99) 0 22 H 9 -0.000015( 21) 8 0.000265( 61) 7 -0.000283( 100) 0 23 H 9 -0.000259( 22) 8 0.000379( 62) 7 0.000390( 101) 0 24 H 9 0.000038( 23) 8 -0.000121( 63) 7 -0.000041( 102) 0 25 H 10 -0.000017( 24) 8 0.000370( 64) 7 0.000015( 103) 0 26 H 10 -0.000013( 25) 8 0.000069( 65) 7 -0.000433( 104) 0 27 H 10 0.000268( 26) 8 -0.000349( 66) 7 0.000003( 105) 0 28 H 11 -0.000035( 27) 8 0.000001( 67) 7 -0.000350( 106) 0 29 H 11 0.000386( 28) 8 -0.000286( 68) 7 -0.000160( 107) 0 30 H 11 -0.000417( 29) 8 0.000458( 69) 7 -0.001384( 108) 0 31 H 13 0.000059( 30) 12 0.000213( 70) 7 -0.000250( 109) 0 32 H 13 -0.000070( 31) 12 -0.000045( 71) 7 -0.000258( 110) 0 33 H 13 0.000022( 32) 12 -0.000089( 72) 7 0.000268( 111) 0 34 H 14 -0.000020( 33) 12 0.000213( 73) 7 0.000019( 112) 0 35 H 14 0.000019( 34) 12 0.000173( 74) 7 -0.000058( 113) 0 36 H 14 -0.000046( 35) 12 0.000086( 75) 7 -0.000389( 114) 0 37 H 15 0.000150( 36) 12 0.000028( 76) 7 -0.000205( 115) 0 38 H 15 -0.000065( 37) 12 -0.000030( 77) 7 0.000357( 116) 0 39 H 15 -0.000034( 38) 12 0.000154( 78) 7 -0.000294( 117) 0 40 H 16 -0.000077( 39) 3 0.000017( 79) 2 -0.000048( 118) 0 41 H 16 -0.000080( 40) 3 -0.000138( 80) 2 0.000030( 119) 0 42 H 16 0.000103( 41) 3 0.000209( 81) 2 0.000019( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.013421916 RMS 0.001776445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 3 out of a maximum of 130 on scan point 25 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 2 3 Eigenvalues --- 0.00037 0.00255 0.00440 0.00526 0.00675 Eigenvalues --- 0.00813 0.01590 0.02788 0.03636 0.04204 Eigenvalues --- 0.05406 0.07267 0.07908 0.07959 0.08139 Eigenvalues --- 0.08220 0.08305 0.08408 0.08890 0.09081 Eigenvalues --- 0.09112 0.09224 0.09519 0.09972 0.10120 Eigenvalues --- 0.10744 0.11720 0.12997 0.13562 0.16259 Eigenvalues --- 0.17407 0.17801 0.18326 0.18538 0.18755 Eigenvalues --- 0.18970 0.19572 0.19930 0.20041 0.20267 Eigenvalues --- 0.20684 0.21812 0.21935 0.22969 0.23255 Eigenvalues --- 0.24442 0.24691 0.26825 0.28412 0.29504 Eigenvalues --- 0.29945 0.30219 0.30408 0.30751 0.31257 Eigenvalues --- 0.31684 0.31774 0.32086 0.32502 0.32724 Eigenvalues --- 0.33194 0.33335 0.33445 0.33735 0.33926 Eigenvalues --- 0.34111 0.34215 0.34825 0.35120 0.35190 Eigenvalues --- 0.35679 0.36394 0.36564 0.37461 0.37618 Eigenvalues --- 0.38189 0.38396 0.38414 0.38427 0.38470 Eigenvalues --- 0.38503 0.38529 0.38568 0.38627 0.38641 Eigenvalues --- 0.38703 0.38877 0.39141 0.39290 0.39424 Eigenvalues --- 0.39586 0.39915 0.40222 0.40626 0.40821 Eigenvalues --- 0.41177 0.41257 0.41306 0.41331 0.41608 Eigenvalues --- 0.43442 0.44868 0.46999 0.47284 0.49142 Eigenvalues --- 0.51172 0.51789 0.54065 0.56287 0.58168 Eigenvalues --- 0.61627 0.68711 0.74274 0.78147 0.83980 Eigenvalues --- 1.15511 2.15742 3.50400 24.157771000.00000 RFO step: Lambda=-8.59399215D-04. Quartic linear search produced a step of 0.10924. Maximum step size ( 0.170) exceeded in Quadratic search. -- Step size scaled by 0.710 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57005 0.00036 0.00004 0.00059 0.00062 2.57067 r2 2.54964 -0.00048 -0.00002 -0.00067 -0.00068 2.54896 r3 2.54145 -0.00034 0.00008 -0.00026 -0.00018 2.54127 r4 2.57587 -0.00006 -0.00005 0.00003 -0.00002 2.57586 r5 2.66066 0.00038 -0.00004 0.00000 -0.00004 2.66062 r6 2.80760 0.00279 -0.00031 0.00457 0.00426 2.81186 r7 3.66246 0.00131 -0.00085 0.00140 0.00055 3.66301 r8 3.55740 0.00037 -0.00008 0.00162 0.00154 3.55894 r9 3.54805 0.00000 -0.00007 0.00102 0.00095 3.54900 r10 3.55965 0.00020 0.00015 0.00031 0.00046 3.56010 r11 3.67904 -0.00106 0.00049 0.00051 0.00100 3.68004 r12 3.54920 0.00008 -0.00009 0.00048 0.00039 3.54959 r13 3.55934 0.00047 -0.00020 0.00200 0.00180 3.56114 r14 3.55528 -0.00003 -0.00022 0.00023 0.00001 3.55530 r15 2.82393 0.00006 0.00000 0.00016 0.00016 2.82408 r16 2.01827 -0.00083 0.00004 -0.00093 -0.00088 2.01739 r17 2.02117 0.00005 -0.00001 0.00003 0.00002 2.02119 r18 2.01967 -0.00006 0.00001 -0.00011 -0.00010 2.01957 r19 2.02098 -0.00044 0.00008 -0.00111 -0.00104 2.01994 r20 2.07028 -0.00052 0.00035 -0.00214 -0.00179 2.06849 r21 2.05607 -0.00002 -0.00002 -0.00014 -0.00016 2.05591 r22 2.05694 -0.00026 0.00008 -0.00027 -0.00019 2.05675 r23 2.05609 0.00004 -0.00001 0.00004 0.00003 2.05612 r24 2.05712 -0.00002 0.00001 -0.00033 -0.00032 2.05681 r25 2.05473 -0.00001 0.00001 0.00005 0.00005 2.05478 r26 2.05258 0.00027 0.00000 0.00066 0.00066 2.05324 r27 2.05768 -0.00004 0.00001 0.00025 0.00026 2.05794 r28 2.05359 0.00039 0.00005 -0.00074 -0.00069 2.05290 r29 2.05348 -0.00042 -0.00005 0.00021 0.00017 2.05364 r30 2.05712 0.00006 0.00001 -0.00012 -0.00011 2.05701 r31 2.05108 -0.00007 0.00004 -0.00033 -0.00029 2.05079 r32 2.05605 0.00002 -0.00002 0.00016 0.00014 2.05618 r33 2.05640 -0.00002 0.00000 -0.00006 -0.00007 2.05633 r34 2.05625 0.00002 -0.00001 0.00000 -0.00002 2.05624 r35 2.05463 -0.00005 0.00004 -0.00017 -0.00013 2.05449 r36 2.05580 0.00015 0.00001 0.00042 0.00043 2.05623 r37 2.05464 -0.00007 0.00009 -0.00054 -0.00045 2.05419 r38 2.05691 -0.00003 -0.00001 -0.00016 -0.00018 2.05674 r39 2.03673 -0.00008 0.00002 -0.00017 -0.00015 2.03657 r40 2.03992 -0.00008 0.00000 -0.00023 -0.00022 2.03970 r41 2.03938 0.00010 -0.00002 0.00024 0.00022 2.03960 a1 2.12075 -0.00024 -0.00002 0.00029 0.00027 2.12102 a2 2.08727 -0.00138 0.00004 -0.00069 -0.00064 2.08663 a3 2.11921 -0.00055 0.00000 0.00024 0.00024 2.11945 a4 2.10275 -0.00004 -0.00006 0.00074 0.00068 2.10343 a5 2.12719 0.00351 -0.00042 0.00424 0.00382 2.13101 a6 1.95927 0.00986 0.00150 0.01619 0.01769 1.97696 a7 1.84135 0.00256 -0.00121 0.00743 0.00623 1.84758 a8 1.91478 -0.00114 0.00022 -0.01407 -0.01385 1.90093 a9 1.96161 0.00510 0.00073 0.01536 0.01609 1.97771 a10 1.95686 0.00065 -0.00120 -0.00141 -0.00261 1.95426 a11 1.87714 -0.00015 0.00018 0.00120 0.00138 1.87852 a12 1.87659 0.00179 -0.00061 0.01001 0.00940 1.88599 a13 1.95559 -0.00305 -0.00047 -0.00704 -0.00751 1.94808 a14 2.08529 -0.00071 0.00021 -0.00067 -0.00046 2.08484 a15 2.07931 -0.00073 0.00021 -0.00218 -0.00197 2.07734 a16 2.12912 0.00008 0.00001 -0.00040 -0.00039 2.12873 a17 2.03844 0.00008 -0.00005 0.00023 0.00019 2.03863 a18 2.07754 -0.00020 0.00008 -0.00149 -0.00141 2.07613 a19 1.85805 0.00130 -0.00112 0.00572 0.00460 1.86265 a20 1.93150 0.00027 0.00048 0.00072 0.00120 1.93270 a21 1.95284 0.00038 -0.00049 0.00021 -0.00028 1.95256 a22 1.95041 -0.00012 -0.00009 -0.00032 -0.00041 1.95000 a23 1.90341 0.00037 -0.00008 0.00303 0.00295 1.90636 a24 1.95832 0.00007 0.00010 0.00090 0.00100 1.95932 a25 1.97285 -0.00035 -0.00007 -0.00300 -0.00307 1.96978 a26 1.89607 0.00000 -0.00010 -0.00612 -0.00623 1.88984 a27 1.97569 -0.00029 -0.00015 0.00652 0.00637 1.98206 a28 1.96541 0.00046 0.00027 -0.00054 -0.00027 1.96514 a29 1.90920 0.00021 -0.00021 0.00185 0.00164 1.91084 a30 1.97369 -0.00005 -0.00019 0.00042 0.00023 1.97392 a31 1.95335 -0.00009 0.00037 -0.00191 -0.00154 1.95181 a32 1.91586 0.00021 0.00005 -0.00187 -0.00182 1.91404 a33 1.95069 0.00017 0.00014 0.00180 0.00195 1.95264 a34 1.96666 0.00009 -0.00028 0.00108 0.00080 1.96747 a35 1.96520 0.00003 -0.00052 -0.00325 -0.00377 1.96143 a36 1.96207 -0.00003 -0.00036 0.00306 0.00270 1.96477 a37 1.91264 0.00015 0.00053 0.00062 0.00116 1.91380 a38 1.89933 0.00002 0.00001 -0.00005 -0.00004 1.89929 a39 1.90541 -0.00014 0.00004 -0.00074 -0.00070 1.90471 a40 1.90346 0.00021 -0.00005 0.00085 0.00080 1.90427 d1 0.00029 0.00025 -0.00001 0.00154 0.00153 0.00182 d2 0.00164 -0.00008 0.00010 -0.00172 -0.00162 0.00002 d3 -0.00693 -0.00089 -0.00035 -0.00046 -0.00081 -0.00775 d4 3.13375 -0.00097 -0.00053 -0.00830 -0.00883 3.12492 d6 5.21316 -0.00020 0.00183 0.03137 0.03320 5.24635 d7 3.14084 -0.00019 0.00164 0.03675 0.03839 3.17923 d8 0.99992 0.00253 0.00153 0.03823 0.03976 1.03967 d10 2.59203 -0.00019 -0.00068 -0.02791 -0.02859 2.56344 d11 0.53956 -0.00001 -0.00095 -0.02898 -0.02993 0.50963 d12 4.71761 0.00134 -0.00076 -0.02680 -0.02756 4.69005 d13 3.14697 -0.00020 0.00015 0.00064 0.00079 3.14775 d14 3.14339 0.00095 0.00016 0.00506 0.00522 3.14861 d15 3.13562 0.00012 -0.00023 0.00072 0.00048 3.13611 d16 3.14622 -0.00008 0.00034 -0.00152 -0.00118 3.14504 d17 3.14929 -0.00040 0.00051 -0.00066 -0.00014 3.14915 d18 9.50793 -0.00034 0.01254 0.00466 0.01720 9.52513 d19 3.16043 -0.00028 -0.00060 -0.03052 -0.03112 3.12931 d20 1.07292 0.00039 -0.00084 -0.02983 -0.03067 1.04225 d21 5.24410 -0.00004 -0.00025 -0.02941 -0.02966 5.21443 d22 3.05318 0.00001 0.00092 -0.03146 -0.03054 3.02263 d23 0.98511 -0.00043 0.00094 -0.03524 -0.03430 0.95081 d24 5.13115 0.00000 0.00083 -0.03245 -0.03162 5.09954 d25 3.07250 -0.00035 -0.00058 -0.06370 -0.06429 3.00822 d26 1.00338 -0.00016 -0.00035 -0.06328 -0.06363 0.93975 d27 5.13102 -0.00138 -0.00061 -0.07092 -0.07152 5.05949 d28 3.26606 -0.00025 0.00103 0.00867 0.00971 3.27577 d29 1.18163 -0.00026 0.00132 0.00716 0.00848 1.19011 d30 5.33298 0.00027 0.00106 0.00990 0.01096 5.34393 d31 3.06014 0.00002 0.00296 0.01191 0.01487 3.07502 d32 0.98774 -0.00006 0.00289 0.01191 0.01479 1.00253 d33 5.14437 -0.00039 0.00291 0.00942 0.01233 5.15670 d34 1.09182 -0.00021 -0.00028 -0.02331 -0.02359 1.06823 d35 -1.04114 0.00036 0.00018 -0.02154 -0.02136 -1.06249 d36 3.16701 -0.00029 0.00004 -0.02502 -0.02498 3.14203 d37 -3.12351 -0.00005 0.00002 -0.00923 -0.00921 -3.13272 d38 1.07174 0.00003 -0.00004 -0.00927 -0.00930 1.06243 d39 -1.03833 0.00002 0.00004 -0.00942 -0.00938 -1.04771 d5 11.43878 0.00289 0.01161 0.01434 0.02595 11.46473 d9 7.59218 -0.01342 0.00000 0.00000 0.00000 7.59218 Item Value Threshold Converged? Maximum Force 0.009859 0.002500 NO RMS Force 0.001292 0.001667 YES Maximum Displacement 0.071522 0.010000 NO RMS Displacement 0.016034 0.006667 NO Predicted change in Energy=-4.243356D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.360340( 1) 3 3 N 2 1.348852( 2) 1 121.526( 42) 4 4 C 3 1.344781( 3) 2 119.555( 43) 1 0.104( 82) 0 5 5 C 4 1.363084( 4) 3 121.435( 44) 2 0.001( 83) 0 6 6 C 1 1.407938( 5) 2 120.518( 45) 3 -0.444( 84) 0 7 7 C 6 1.487970( 6) 1 122.098( 46) 2 179.045( 85) 0 8 8 Si 7 1.938381( 7) 6 113.271( 47) 1 656.881( 86) 0 9 9 C 8 1.883310( 8) 7 105.859( 48) 6 300.594( 87) 0 10 10 C 8 1.878050( 9) 7 108.915( 49) 6 182.157( 88) 0 11 11 C 8 1.883926( 10) 7 113.314( 50) 6 59.569( 89) 0 12 12 Si 7 1.947393( 11) 6 111.971( 51) 1 435.000( 90) 0 13 13 C 12 1.878363( 12) 7 107.631( 52) 6 146.874( 91) 0 14 14 C 12 1.884474( 13) 7 108.059( 53) 6 29.200( 92) 0 15 15 C 12 1.881382( 14) 7 111.617( 54) 6 268.720( 93) 0 16 16 C 3 1.494440( 15) 2 119.452( 55) 1 180.353( 94) 0 17 17 H 1 1.067558( 16) 2 119.023( 56) 3 180.402( 95) 0 18 18 H 2 1.069568( 17) 1 121.967( 57) 6 179.686( 96) 0 19 19 H 4 1.068712( 18) 3 116.805( 58) 2 180.197( 97) 0 20 20 H 5 1.068909( 19) 4 118.954( 59) 3 180.433( 98) 0 21 21 H 7 1.094596( 20) 6 106.722( 60) 1 545.750( 99) 0 22 22 H 9 1.087941( 21) 8 110.735( 61) 7 179.296(100) 0 23 23 H 9 1.088387( 22) 8 111.874( 62) 7 59.716(101) 0 24 24 H 9 1.088051( 23) 8 111.727( 63) 7 298.765(102) 0 25 25 H 10 1.088416( 24) 8 109.226( 64) 7 173.184(103) 0 26 26 H 10 1.087343( 25) 8 112.261( 65) 7 54.477(104) 0 27 27 H 10 1.086526( 26) 8 112.860( 66) 7 292.182(105) 0 28 28 H 11 1.089014( 27) 8 108.280( 67) 7 172.358(106) 0 29 29 H 11 1.086349( 28) 8 113.564( 68) 7 53.844(107) 0 30 30 H 11 1.086741( 29) 8 112.594( 69) 7 289.888(108) 0 31 31 H 13 1.088521( 30) 12 109.483( 70) 7 187.688(109) 0 32 32 H 13 1.085229( 31) 12 113.097( 71) 7 68.188(110) 0 33 33 H 13 1.088086( 32) 12 111.830( 72) 7 306.185(111) 0 34 34 H 14 1.088164( 33) 12 109.666( 73) 7 176.186(112) 0 35 35 H 14 1.088113( 34) 12 111.878( 74) 7 57.441(113) 0 36 36 H 14 1.087192( 35) 12 112.727( 75) 7 295.457(114) 0 37 37 H 15 1.088109( 36) 12 112.382( 76) 7 61.205(115) 0 38 38 H 15 1.087031( 37) 12 112.573( 77) 7 -60.876(116) 0 39 39 H 15 1.088377( 38) 12 109.653( 78) 7 180.025(117) 0 40 40 H 16 1.077709( 39) 3 108.821( 79) 2 -179.491(118) 0 41 41 H 16 1.079360( 40) 3 109.132( 80) 2 60.873(119) 0 42 42 H 16 1.079311( 41) 3 109.106( 81) 2 -60.029(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.360340 3 7 0 1.149769 0.000000 2.065629 4 6 0 2.326859 0.002128 1.415328 5 6 0 2.386700 0.004318 0.053560 6 6 0 1.212864 0.009398 -0.714956 7 6 0 1.254150 -0.011296 -2.202209 8 14 0 0.496458 -1.623219 -2.967015 9 6 0 1.514094 -3.048804 -2.274930 10 6 0 0.670656 -1.550651 -4.835560 11 6 0 -1.309599 -1.891168 -2.502753 12 14 0 0.778909 1.714828 -2.968356 13 6 0 1.772860 1.929354 -4.547687 14 6 0 1.275745 3.055547 -1.740810 15 6 0 -1.066053 1.834105 -3.316910 16 6 0 1.095713 -0.008018 3.559069 17 1 0 -0.933478 0.006549 -0.517934 18 1 0 -0.907364 -0.002054 1.926610 19 1 0 3.209973 -0.001251 2.017195 20 1 0 3.343801 -0.001105 -0.422352 21 1 0 2.307087 -0.103353 -2.486799 22 1 0 1.144786 -4.002027 -2.647210 23 1 0 1.470468 -3.088017 -1.188125 24 1 0 2.560613 -2.973732 -2.563055 25 1 0 0.358456 -2.502200 -5.261862 26 1 0 1.698554 -1.381414 -5.147170 27 1 0 0.052235 -0.780055 -5.287528 28 1 0 -1.688952 -2.733911 -3.078796 29 1 0 -1.947135 -1.041477 -2.730189 30 1 0 -1.437411 -2.149983 -1.455048 31 1 0 1.634406 2.939295 -4.929430 32 1 0 1.474447 1.244491 -5.334856 33 1 0 2.839033 1.796190 -4.376007 34 1 0 1.083430 4.036079 -2.171707 35 1 0 2.336247 3.012896 -1.501006 36 1 0 0.717762 2.999911 -0.809389 37 1 0 -1.665556 1.733513 -2.414437 38 1 0 -1.405482 1.085814 -4.028588 39 1 0 -1.295697 2.808646 -3.743641 40 1 0 2.102479 0.002261 3.943483 41 1 0 0.589755 -0.902191 3.889947 42 1 0 0.570948 0.872005 3.898321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360340 0.000000 3 N 2.364063 1.348852 0.000000 4 C 2.723497 2.327510 1.344781 0.000000 5 C 2.387304 2.721035 2.361871 1.363084 0.000000 6 C 1.407938 2.403743 2.781316 2.403986 1.403044 7 C 2.534313 3.776874 4.269129 3.773256 2.524164 8 Si 3.418258 4.648367 5.328148 5.019666 3.917367 9 C 4.094264 4.980249 5.316803 4.856622 3.937621 10 C 5.122201 6.422109 7.089462 6.650394 5.409827 11 C 3.399314 4.496115 5.522238 5.670957 4.877522 12 Si 3.515462 4.720694 5.330964 4.954410 3.826593 13 C 5.248514 6.462989 6.917124 6.291158 5.025340 14 C 3.740897 4.536631 4.882746 4.515464 3.709984 15 C 3.937296 5.135862 6.102912 6.104267 5.160396 16 C 3.723926 2.456636 1.494440 2.472135 3.735692 17 H 1.067558 2.097460 3.318849 3.790425 3.369004 18 H 2.129586 1.069568 2.061827 3.274390 3.789355 19 H 3.791175 3.276490 2.060773 1.068712 2.129242 20 H 3.370369 3.789327 3.317202 2.100298 1.068909 21 H 3.393744 4.487072 4.698369 3.903603 2.543886 22 H 4.932999 5.778167 6.182807 5.825356 4.988718 23 H 3.620741 4.265302 4.497289 4.130420 3.455980 24 H 4.687118 5.549131 5.679637 4.973722 3.968085 25 H 5.837524 7.088234 7.783271 7.398050 6.216922 26 H 5.593455 6.865936 7.364369 6.736121 5.425992 27 H 5.345013 6.693681 7.475425 7.121377 5.881512 28 H 4.450372 5.480215 6.480564 6.618897 5.824130 29 H 3.511401 4.648488 5.803047 6.044952 5.255955 30 H 2.967447 3.822956 4.869404 5.200036 4.641200 31 H 5.967413 7.132457 7.602971 7.025838 5.831829 32 H 5.673045 6.967668 7.511414 6.916289 5.604039 33 H 5.516869 6.647713 6.897433 6.084451 4.799633 34 H 4.709572 5.471664 5.852294 5.539468 4.785961 35 H 4.097391 4.766854 4.817277 4.191637 3.386851 36 H 3.189006 3.771257 4.177539 4.065129 3.536045 37 H 3.407147 4.475276 5.567955 5.796912 5.049941 38 H 4.402714 5.674057 6.696849 6.688869 5.675756 39 H 4.856147 5.968077 6.900464 6.900320 5.986905 40 H 4.468946 3.330623 2.105706 2.538092 3.900293 41 H 4.036514 2.749667 2.110853 3.155798 4.332278 42 H 4.035255 2.743669 2.110495 3.163094 4.339588 6 7 8 9 10 6 C 0.000000 7 C 1.487970 0.000000 8 Si 2.872359 1.938381 0.000000 9 C 3.446282 3.049478 1.883310 0.000000 10 C 4.439270 3.105578 1.878050 3.084262 0.000000 11 C 3.629213 3.193283 1.883926 3.060273 3.078856 12 Si 2.859129 1.947393 3.349976 4.869653 3.763179 13 C 4.323153 3.088115 4.092494 5.478544 3.661715 14 C 3.214864 3.101432 4.899155 6.132307 5.582174 15 C 3.910650 3.167240 3.810113 5.620114 4.096221 16 C 4.275666 5.763457 6.749649 6.592191 8.545770 17 H 2.155367 2.760945 3.270911 4.291017 4.862099 18 H 3.387236 4.660405 5.342888 5.727049 7.114439 19 H 3.384259 4.650668 5.902228 5.530455 7.470544 20 H 2.150958 2.744929 4.148967 4.008534 5.387318 21 H 2.085537 1.094596 2.412255 3.057680 3.207686 22 H 4.453063 4.016954 2.486228 1.087941 3.320079 23 H 3.143919 3.246748 2.501755 1.088387 4.038190 24 H 3.759117 3.257772 2.499560 1.088051 3.280454 25 H 5.264266 4.045782 2.461295 3.249005 1.088416 26 H 4.670628 3.278340 2.501315 3.326255 1.087343 27 H 4.783169 3.399233 2.508594 4.044750 1.086526 28 H 4.640476 4.104009 2.454007 3.317358 3.170817 29 H 3.892441 3.404153 2.523025 4.027000 3.397746 30 H 3.497803 3.518059 2.510652 3.192408 4.028773 31 H 5.150125 4.035879 5.095344 6.551196 4.593173 32 H 4.789296 3.382160 3.845373 5.272295 2.950964 33 H 4.386382 3.241027 4.377816 5.444626 4.014274 34 H 4.284044 4.051089 5.744972 7.098711 6.203067 35 H 3.301646 3.287607 5.198805 6.165963 5.892317 36 H 3.032691 3.360808 5.106629 6.274465 6.076174 37 H 3.761132 3.407945 4.030794 5.744580 4.701644 38 H 4.358276 3.407779 3.476087 5.356707 3.451449 39 H 4.827173 4.102414 4.843180 6.660462 4.905334 40 H 4.742628 6.203980 7.278493 6.951536 9.029576 41 H 4.735440 6.192695 6.895398 6.593031 8.749944 42 H 4.736927 6.201891 7.305103 7.373690 9.064209 11 12 13 14 15 11 C 0.000000 12 Si 4.193072 0.000000 13 C 5.317866 1.878363 0.000000 14 C 5.633342 1.884474 3.064962 0.000000 15 C 3.820971 1.881382 3.095692 3.075716 0.000000 16 C 6.788039 6.758391 8.362502 6.124260 7.439472 17 H 2.771696 3.443117 5.221145 3.958848 3.345416 18 H 4.832163 5.454529 7.268456 5.250224 5.557982 19 H 6.665452 5.806094 6.992154 5.216115 7.078532 20 H 5.436409 4.000654 4.817979 3.918967 5.585094 21 H 4.034470 2.423429 2.943562 3.405703 3.977549 22 H 3.240463 5.737546 6.259998 7.116745 6.276683 23 H 3.299919 5.168636 6.045834 6.171446 5.932364 24 H 4.019219 5.032030 5.347856 6.219258 6.069291 25 H 3.281532 4.818742 4.706300 6.642874 4.961411 26 H 4.037546 3.896112 3.365425 5.609694 4.618708 27 H 3.293043 3.482966 3.293754 5.365447 3.459441 28 H 1.089014 5.088596 5.990645 6.640591 4.616435 29 H 1.086349 3.883974 5.095831 5.305792 3.064232 30 H 1.086741 4.705204 6.042454 5.877110 4.413320 31 H 6.155428 2.465158 1.088521 3.210833 3.333788 32 H 5.060047 2.511038 1.085229 4.029463 3.297558 33 H 5.858057 2.496440 1.088086 3.312719 4.046334 34 H 6.400659 2.472972 3.249444 1.088164 3.283360 35 H 6.192377 2.502679 3.282337 1.088113 4.032704 36 H 5.558806 2.513229 4.029168 1.087192 3.290708 37 H 3.643188 2.506508 4.051150 3.294359 1.088109 38 H 3.346608 2.508249 3.329097 4.037667 1.087031 39 H 4.860889 2.470120 3.291760 3.268731 1.088377 40 H 7.535337 7.242806 8.713341 6.505169 8.130717 41 H 6.741827 7.343084 8.978366 6.916624 7.884656 42 H 7.221172 6.921334 8.596374 6.088053 7.460896 16 17 18 19 20 16 C 0.000000 17 H 4.554096 0.000000 18 H 2.584043 2.444698 0.000000 19 H 2.616776 4.857482 4.118334 0.000000 20 H 4.572271 4.278354 4.856957 2.443215 0.000000 21 H 6.166769 3.793384 5.460873 4.594736 2.312396 22 H 7.380543 4.992162 6.413340 6.482892 5.078685 23 H 5.671216 3.975481 4.987868 4.777874 3.691180 24 H 6.958577 5.027252 6.404282 5.498727 3.745998 25 H 9.196375 5.519761 7.715384 8.207958 6.211974 26 H 8.834491 5.503077 7.663667 7.450997 5.189989 27 H 8.941318 4.933498 7.319146 7.996051 5.925463 28 H 7.697149 3.826078 5.755693 7.578656 6.312965 29 H 7.062700 2.649515 4.883369 7.086289 5.865363 30 H 6.012164 2.404737 4.041059 6.186413 5.342671 31 H 9.001748 5.886962 7.881460 7.706155 5.646391 32 H 8.989667 5.525698 7.743111 7.656146 5.401730 33 H 8.322245 5.685014 7.549314 6.651423 4.372236 34 H 7.014034 4.800000 6.088183 6.194281 4.946552 35 H 6.022392 4.549248 5.599954 4.714469 3.356019 36 H 5.317322 3.431000 4.374759 4.817434 4.006492 37 H 6.807373 2.667409 4.736215 6.813190 5.663123 38 H 8.063807 3.703011 6.074204 7.683465 6.061520 39 H 8.184254 4.288139 6.340550 7.834782 6.360078 40 H 1.077709 5.396415 3.623114 2.221968 4.538878 41 H 1.079360 4.751364 2.627985 3.344314 5.195445 42 H 1.079311 4.745063 2.614772 3.356437 5.207615 21 22 23 24 25 21 H 0.000000 22 H 4.071404 0.000000 23 H 3.360759 1.752259 0.000000 24 H 2.882562 1.751868 1.758383 0.000000 25 H 4.153625 3.115157 4.263225 3.515024 0.000000 26 H 3.013523 3.663888 4.317239 3.155356 1.750766 27 H 3.658738 4.306513 4.913571 4.304292 1.749347 28 H 4.820645 3.134399 3.698914 4.287460 3.001890 29 H 4.363223 4.281556 4.271568 4.907273 3.722744 30 H 4.390270 3.393974 3.067070 4.229709 4.223864 31 H 3.959375 7.323265 7.095965 6.435951 5.598967 32 H 3.259048 5.904072 5.997167 5.162948 3.910046 33 H 2.731362 6.283195 5.990913 5.110427 5.041246 34 H 4.327992 8.052392 7.202081 7.174445 7.267994 35 H 3.268585 7.207115 6.169976 6.084242 6.962183 36 H 3.869097 7.251695 6.145964 6.492754 7.087090 37 H 4.377352 6.391294 5.880956 6.327776 5.490512 38 H 4.192183 5.856467 5.810352 5.861537 4.184052 39 H 4.799941 7.317335 6.996639 7.049879 5.765961 40 H 6.434403 7.771019 6.023509 7.169481 9.698057 41 H 6.652087 7.256133 5.598241 7.058101 9.293499 42 H 6.688443 8.181043 6.508675 7.778036 9.764188 26 27 28 29 30 26 H 0.000000 27 H 1.758323 0.000000 28 H 4.193163 3.424585 0.000000 29 H 4.387300 3.256655 1.747146 0.000000 30 H 4.904767 4.334011 1.743789 1.764820 0.000000 31 H 4.326667 4.057716 6.830433 5.788837 6.885357 32 H 2.642125 2.474614 5.560988 4.870027 5.920666 33 H 3.463027 3.903096 6.535076 5.802454 6.510934 34 H 6.211359 5.828108 7.371681 5.939511 6.718304 35 H 5.745531 5.825885 7.191484 6.024632 6.395149 36 H 6.242940 5.897864 6.619607 5.208067 5.619881 37 H 5.337400 4.186106 4.516614 2.807055 4.006747 38 H 4.119888 2.681667 3.946234 2.550411 4.134551 39 H 5.337793 4.132708 5.596124 4.034216 5.463126 40 H 9.204220 9.488260 8.436467 7.875700 6.804933 41 H 9.117487 9.194014 7.557187 7.090938 5.851099 42 H 9.389904 9.347630 8.172511 7.344338 6.467185 31 32 33 34 35 31 H 0.000000 32 H 1.749948 0.000000 33 H 1.750454 1.756661 0.000000 34 H 3.018534 4.236905 3.599747 0.000000 35 H 3.500299 4.309102 3.162088 1.751084 0.000000 36 H 4.221214 4.912629 4.320821 1.750219 1.760113 37 H 4.320746 4.315971 4.913553 3.594113 4.299489 38 H 3.672578 3.166308 4.317551 4.283311 4.909466 39 H 3.163648 3.556999 4.303596 3.104482 4.273423 40 H 9.358090 9.382170 8.542517 7.396330 6.225835 41 H 9.676245 9.512513 8.981453 7.834148 6.887707 42 H 9.128736 9.284751 8.629185 6.864346 6.070620 36 37 38 39 40 36 H 0.000000 37 H 3.140087 0.000000 38 H 4.305249 1.758589 0.000000 39 H 3.563766 1.749139 1.749685 0.000000 40 H 5.787326 7.590683 8.776890 8.860884 0.000000 41 H 6.109546 7.195737 8.404542 8.694647 1.763302 42 H 5.168373 6.752412 8.172385 8.101513 1.761840 41 42 41 H 0.000000 42 H 1.774316 0.000000 Interatomic angles: C1-C2-N3=121.5257 C2-N3-C4=119.5552 N3-C4-C5=121.4353 C2-C1-C6=120.5176 C1-C6-C7=122.098 C6-C7-Si8=113.2715 C7-Si8-C9=105.8586 C7-Si8-C10=108.9155 C9-Si8-C10=110.1667 C7-Si8-C11=113.3143 C9-Si8-C11=108.6502 C10-Si8-C11=109.8527 C6-C7-Si12=111.9708 Si8-C7-Si12=119.1091 C7-Si12-C13=107.6311 C7-Si12-C14=108.0593 C13-Si12-C14=109.0827 C7-Si12-C15=111.6169 C13-Si12-C15=110.8488 C14-Si12-C15=109.519 C2-N3-C16=119.4523 C4-N3-C16=120.9921 C2-C1-H17=119.0228 C6-C1-H17=120.4541 C1-C2-H18=121.9675 N3-C2-H18=116.5067 N3-C4-H19=116.8049 C5-C4-H19=121.7595 C4-C5-H20=118.9537 C6-C7-H21=106.7222 Si8-C7-H21=101.7412 Si12-C7-H21=101.9471 Si8-C9-H22=110.7355 Si8-C9-H23=111.8737 H22-C9-H23=107.2485 Si8-C9-H24=111.7266 H22-C9-H24=107.2378 H23-C9-H24=107.786 Si8-C10-H25=109.2264 Si8-C10-H26=112.261 H25-C10-H26=107.1566 Si8-C10-H27=112.86 H25-C10-H27=107.0891 H26-C10-H27=107.9665 Si8-C11-H28=108.2799 Si8-C11-H29=113.5636 H28-C11-H29=106.8642 Si8-C11-H30=112.5943 H28-C11-H30=106.5402 H29-C11-H30=108.6081 Si12-C13-H31=109.483 Si12-C13-H32=113.0972 H31-C13-H32=107.2275 Si12-C13-H33=111.8304 H31-C13-H33=107.0685 H32-C13-H33=107.8576 Si12-C14-H34=109.6665 Si12-C14-H35=111.8779 H34-C14-H35=107.1478 Si12-C14-H36=112.7275 H34-C14-H36=107.1369 H35-C14-H36=108.0228 Si12-C15-H37=112.3817 Si12-C15-H38=112.5729 H37-C15-H38=107.8982 Si12-C15-H39=109.6527 H37-C15-H39=106.9607 H38-C15-H39=107.0857 N3-C16-H40=108.8211 N3-C16-H41=109.132 H40-C16-H41=109.6612 N3-C16-H42=109.1065 H40-C16-H42=109.5302 H41-C16-H42=110.5606 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.407957 -0.119426 0.955809 2 6 0 2.759539 -0.123322 1.109875 3 7 0 3.590103 -0.001815 0.054034 4 6 0 3.076871 0.128626 -1.182095 5 6 0 1.730606 0.141133 -1.395197 6 6 0 0.834457 0.022272 -0.322201 7 6 0 -0.638366 0.010393 -0.533639 8 14 0 -1.468743 -1.671408 -0.044410 9 6 0 -0.652903 -2.981386 -1.123863 10 6 0 -3.306268 -1.575192 -0.420333 11 6 0 -1.208883 -2.133171 1.763469 12 14 0 -1.469359 1.677654 0.033838 13 6 0 -2.928301 2.002248 -1.103867 14 6 0 -0.206140 3.060470 -0.174351 15 6 0 -2.025090 1.599022 1.829550 16 6 0 5.067900 -0.019871 0.275712 17 1 0 0.787901 -0.211722 1.819921 18 1 0 3.219735 -0.224470 2.070065 19 1 0 3.774604 0.218422 -1.986614 20 1 0 1.365871 0.239932 -2.395084 21 1 0 -0.801381 0.032808 -1.615796 22 1 0 -1.055581 -3.967699 -0.903291 23 1 0 0.422345 -3.028171 -0.961882 24 1 0 -0.821715 -2.793488 -2.182188 25 1 0 -3.756188 -2.553551 -0.262110 26 1 0 -3.501395 -1.295609 -1.452842 27 1 0 -3.832346 -0.874207 0.221850 28 1 0 -1.816179 -3.010139 1.982715 29 1 0 -1.514772 -1.356245 2.458430 30 1 0 -0.179938 -2.407220 1.980667 31 1 0 -3.332650 2.992557 -0.902206 32 1 0 -3.737698 1.291546 -0.971579 33 1 0 -2.636105 1.983910 -2.151825 34 1 0 -0.665133 4.015895 0.071796 35 1 0 0.152256 3.131317 -1.199301 36 1 0 0.656804 2.942542 0.476346 37 1 0 -1.195176 1.432020 2.513167 38 1 0 -2.763522 0.820637 2.004111 39 1 0 -2.484103 2.544468 2.112400 40 1 0 5.563413 0.097411 -0.674114 41 1 0 5.347872 -0.964171 0.717223 42 1 0 5.337500 0.797704 0.926710 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5563410 0.3050104 0.2444692 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1426.1818105859 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.68014787 A.U. after 11 cycles Convg = 0.9704D-08 -V/T = 2.0050 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000098969 0.004282954 0.000029883 2 6 0.000026722 0.000067489 0.000031482 3 7 0.000011531 -0.000193624 0.000000521 4 6 0.000010822 0.000009781 -0.000143321 5 6 0.000013856 0.000209642 0.000030035 6 6 -0.002001661 -0.006451442 0.000123055 7 6 0.004668328 0.002522674 -0.000779856 8 14 -0.000129960 -0.000475699 0.000921288 9 6 0.000152243 0.000001867 0.000010260 10 6 0.000044452 -0.000003403 0.000020487 11 6 -0.000036267 0.000057589 -0.000385712 12 14 -0.001910238 -0.001028883 -0.000103650 13 6 -0.000089419 0.000123180 -0.000120104 14 6 -0.000064484 0.000053136 0.000047272 15 6 -0.000030981 -0.000003741 0.000254446 16 6 -0.000088116 0.000242085 0.000005549 17 1 -0.000053321 -0.000269085 0.000080332 18 1 -0.000023240 -0.000044183 0.000020911 19 1 -0.000003147 -0.000003664 -0.000017655 20 1 -0.000015086 0.000117246 -0.000026243 21 1 -0.000266584 0.000681479 -0.000148694 22 1 -0.000046861 0.000020416 -0.000049371 23 1 -0.000063661 -0.000265050 -0.000146375 24 1 0.000028491 0.000021097 0.000014203 25 1 0.000050704 -0.000038544 0.000008154 26 1 -0.000063829 0.000079833 -0.000000914 27 1 -0.000035558 0.000003240 -0.000031292 28 1 -0.000102088 0.000063217 -0.000056511 29 1 -0.000035004 0.000076905 0.000149687 30 1 -0.000001667 0.000077568 0.000046371 31 1 -0.000039237 0.000012616 -0.000079875 32 1 0.000102118 -0.000024894 0.000057664 33 1 -0.000006257 0.000007953 0.000039140 34 1 0.000085955 0.000035768 -0.000047350 35 1 -0.000037720 -0.000070855 0.000048552 36 1 -0.000070875 0.000085980 -0.000003299 37 1 -0.000149038 0.000036291 -0.000046823 38 1 0.000116250 0.000093766 0.000148407 39 1 -0.000040728 0.000007471 0.000104743 40 1 -0.000005261 -0.000108554 0.000000420 41 1 0.000061758 -0.000016082 -0.000000164 42 1 -0.000061914 0.000006457 -0.000005652 ------------------------------------------------------------------- Cartesian Forces: Max 0.006451442 RMS 0.000891009 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000104( 1) 3 N 2 -0.000146( 2) 1 -0.000395( 42) 4 C 3 0.000082( 3) 2 -0.000432( 43) 1 0.001673( 82) 0 5 C 4 -0.000003( 4) 3 -0.000063( 44) 2 0.000709( 83) 0 6 C 1 -0.000003( 5) 2 -0.000417( 45) 3 0.002027( 84) 0 7 C 6 0.000155( 6) 1 0.000602( 46) 2 0.001252( 85) 0 8 Si 7 0.000213( 7) 6 -0.000669( 47) 1 0.001384( 86) 0 9 C 8 0.000143( 8) 7 0.001129( 48) 6 -0.000640( 87) 0 10 C 8 0.000005( 9) 7 -0.000109( 49) 6 -0.000190( 88) 0 11 C 8 0.000068( 10) 7 -0.000632( 50) 6 0.001054( 89) 0 12 Si 7 -0.000193( 11) 6 -0.001341( 51) 1 -0.007658( 90) 0 13 C 12 0.000083( 12) 7 0.000321( 52) 6 -0.000108( 91) 0 14 C 12 0.000080( 13) 7 0.000270( 53) 6 -0.000396( 92) 0 15 C 12 0.000026( 14) 7 -0.000161( 54) 6 0.001298( 93) 0 16 C 3 0.000003( 15) 2 -0.000275( 55) 1 -0.000236( 94) 0 17 H 1 0.000006( 16) 2 -0.000192( 56) 3 -0.000475( 95) 0 18 H 2 0.000031( 17) 1 0.000011( 57) 6 0.000076( 96) 0 19 H 4 -0.000013( 18) 3 0.000026( 58) 2 0.000007( 97) 0 20 H 5 -0.000002( 19) 4 0.000062( 59) 3 -0.000207( 98) 0 21 H 7 -0.000275( 20) 6 0.000456( 60) 1 -0.001304( 99) 0 22 H 9 0.000015( 21) 8 -0.000141( 61) 7 0.000021( 100) 0 23 H 9 -0.000134( 22) 8 0.000360( 62) 7 0.000414( 101) 0 24 H 9 0.000025( 23) 8 -0.000010( 63) 7 0.000054( 102) 0 25 H 10 0.000016( 24) 8 -0.000022( 64) 7 -0.000119( 103) 0 26 H 10 -0.000048( 25) 8 0.000036( 65) 7 -0.000169( 104) 0 27 H 10 0.000036( 26) 8 0.000032( 66) 7 -0.000052( 105) 0 28 H 11 0.000017( 27) 8 0.000151( 67) 7 -0.000214( 106) 0 29 H 11 0.000049( 28) 8 0.000089( 68) 7 -0.000299( 107) 0 30 H 11 0.000026( 29) 8 -0.000018( 69) 7 0.000163( 108) 0 31 H 13 0.000045( 30) 12 0.000072( 70) 7 -0.000135( 109) 0 32 H 13 -0.000054( 31) 12 0.000053( 71) 7 -0.000196( 110) 0 33 H 13 -0.000001( 32) 12 -0.000077( 72) 7 -0.000028( 111) 0 34 H 14 0.000036( 33) 12 0.000011( 73) 7 -0.000190( 112) 0 35 H 14 -0.000023( 34) 12 -0.000044( 74) 7 -0.000168( 113) 0 36 H 14 0.000029( 35) 12 0.000065( 75) 7 -0.000195( 114) 0 37 H 15 0.000040( 36) 12 0.000316( 76) 7 0.000045( 115) 0 38 H 15 -0.000198( 37) 12 -0.000132( 77) 7 0.000059( 116) 0 39 H 15 -0.000026( 38) 12 0.000065( 78) 7 -0.000203( 117) 0 40 H 16 -0.000006( 39) 3 0.000007( 79) 2 -0.000209( 118) 0 41 H 16 -0.000016( 40) 3 0.000006( 80) 2 0.000119( 119) 0 42 H 16 0.000034( 41) 3 -0.000031( 81) 2 0.000097( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.007658032 RMS 0.000824800 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 4 out of a maximum of 130 on scan point 25 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 3 4 Trust test= 7.65D-01 RLast= 1.76D-01 DXMaxT set to 2.40D-01 Eigenvalues --- 0.00035 0.00267 0.00447 0.00557 0.00731 Eigenvalues --- 0.00821 0.01635 0.02987 0.03636 0.04209 Eigenvalues --- 0.05443 0.07288 0.07901 0.07979 0.08150 Eigenvalues --- 0.08241 0.08306 0.08408 0.08890 0.09062 Eigenvalues --- 0.09123 0.09244 0.09524 0.09934 0.10118 Eigenvalues --- 0.10707 0.11720 0.13003 0.13551 0.16259 Eigenvalues --- 0.17414 0.17801 0.18326 0.18546 0.18757 Eigenvalues --- 0.18973 0.19573 0.19930 0.20045 0.20267 Eigenvalues --- 0.20685 0.21819 0.22014 0.22966 0.23257 Eigenvalues --- 0.24443 0.24680 0.26834 0.28411 0.29506 Eigenvalues --- 0.29956 0.30220 0.30410 0.30751 0.31260 Eigenvalues --- 0.31686 0.31776 0.32087 0.32501 0.32727 Eigenvalues --- 0.33200 0.33335 0.33444 0.33735 0.33929 Eigenvalues --- 0.34127 0.34214 0.34827 0.35120 0.35190 Eigenvalues --- 0.35679 0.36393 0.36550 0.37463 0.37617 Eigenvalues --- 0.38192 0.38396 0.38414 0.38428 0.38470 Eigenvalues --- 0.38505 0.38529 0.38569 0.38626 0.38641 Eigenvalues --- 0.38704 0.38877 0.39141 0.39290 0.39423 Eigenvalues --- 0.39592 0.39914 0.40221 0.40626 0.40821 Eigenvalues --- 0.41177 0.41257 0.41306 0.41331 0.41608 Eigenvalues --- 0.43456 0.44867 0.47009 0.47284 0.49142 Eigenvalues --- 0.51183 0.51789 0.54064 0.56287 0.58172 Eigenvalues --- 0.61627 0.68719 0.74276 0.78165 0.83985 Eigenvalues --- 1.15567 2.15753 3.50402 24.157771000.00000 RFO step: Lambda=-9.23525460D-05. Quartic linear search produced a step of -0.00081. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57067 -0.00010 0.00000 -0.00003 -0.00003 2.57064 r2 2.54896 -0.00015 0.00000 -0.00012 -0.00012 2.54884 r3 2.54127 0.00008 0.00000 0.00018 0.00018 2.54145 r4 2.57586 0.00000 0.00000 -0.00016 -0.00016 2.57569 r5 2.66062 0.00000 0.00000 -0.00024 -0.00024 2.66038 r6 2.81186 0.00016 0.00000 0.00068 0.00068 2.81253 r7 3.66301 0.00021 0.00000 0.00040 0.00040 3.66341 r8 3.55894 0.00014 0.00000 0.00026 0.00026 3.55920 r9 3.54900 0.00000 0.00000 0.00085 0.00085 3.54985 r10 3.56010 0.00007 0.00000 0.00037 0.00037 3.56047 r11 3.68004 -0.00019 0.00000 0.00104 0.00104 3.68108 r12 3.54959 0.00008 0.00000 0.00049 0.00049 3.55008 r13 3.56114 0.00008 0.00000 0.00080 0.00080 3.56194 r14 3.55530 0.00003 0.00000 0.00066 0.00066 3.55596 r15 2.82408 0.00000 0.00000 -0.00004 -0.00004 2.82404 r16 2.01739 0.00001 0.00000 0.00005 0.00005 2.01744 r17 2.02119 0.00003 0.00000 0.00009 0.00009 2.02128 r18 2.01957 -0.00001 0.00000 -0.00003 -0.00003 2.01954 r19 2.01994 0.00000 0.00000 0.00014 0.00014 2.02008 r20 2.06849 -0.00028 0.00000 -0.00135 -0.00135 2.06713 r21 2.05591 0.00001 0.00000 0.00020 0.00020 2.05611 r22 2.05675 -0.00013 0.00000 -0.00048 -0.00048 2.05627 r23 2.05612 0.00003 0.00000 0.00005 0.00005 2.05617 r24 2.05681 0.00002 0.00000 -0.00005 -0.00005 2.05676 r25 2.05478 -0.00005 0.00000 -0.00017 -0.00017 2.05461 r26 2.05324 0.00004 0.00000 0.00030 0.00030 2.05354 r27 2.05794 0.00002 0.00000 -0.00018 -0.00018 2.05776 r28 2.05290 0.00005 0.00000 -0.00024 -0.00024 2.05266 r29 2.05364 0.00003 0.00000 0.00053 0.00053 2.05418 r30 2.05701 0.00004 0.00000 -0.00003 -0.00003 2.05698 r31 2.05079 -0.00005 0.00000 -0.00025 -0.00025 2.05054 r32 2.05618 0.00000 0.00000 0.00019 0.00019 2.05638 r33 2.05633 0.00004 0.00000 0.00009 0.00009 2.05642 r34 2.05624 -0.00002 0.00000 -0.00009 -0.00009 2.05614 r35 2.05449 0.00003 0.00000 0.00017 0.00017 2.05467 r36 2.05623 0.00004 0.00000 -0.00024 -0.00025 2.05598 r37 2.05419 -0.00020 0.00000 -0.00068 -0.00068 2.05351 r38 2.05674 -0.00003 0.00000 0.00004 0.00004 2.05678 r39 2.03657 -0.00001 0.00000 -0.00001 -0.00001 2.03656 r40 2.03970 -0.00002 0.00000 -0.00012 -0.00012 2.03957 r41 2.03960 0.00003 0.00000 0.00019 0.00019 2.03980 a1 2.12102 -0.00040 0.00000 0.00016 0.00016 2.12118 a2 2.08663 -0.00043 0.00000 -0.00007 -0.00007 2.08656 a3 2.11945 -0.00006 0.00000 -0.00008 -0.00008 2.11936 a4 2.10343 -0.00042 0.00000 -0.00007 -0.00007 2.10336 a5 2.13101 0.00060 0.00000 0.00202 0.00202 2.13303 a6 1.97696 -0.00067 -0.00001 -0.00518 -0.00519 1.97177 a7 1.84758 0.00113 -0.00001 0.00732 0.00731 1.85489 a8 1.90093 -0.00011 0.00001 -0.00352 -0.00351 1.89743 a9 1.97771 -0.00063 -0.00001 -0.00592 -0.00594 1.97177 a10 1.95426 -0.00134 0.00000 -0.00159 -0.00159 1.95267 a11 1.87852 0.00032 0.00000 -0.00037 -0.00037 1.87815 a12 1.88599 0.00027 -0.00001 -0.00106 -0.00107 1.88492 a13 1.94808 -0.00016 0.00001 0.00309 0.00309 1.95118 a14 2.08484 -0.00027 0.00000 -0.00068 -0.00068 2.08416 a15 2.07734 -0.00019 0.00000 -0.00092 -0.00092 2.07642 a16 2.12873 0.00001 0.00000 -0.00014 -0.00014 2.12860 a17 2.03863 0.00003 0.00000 0.00003 0.00003 2.03866 a18 2.07613 0.00006 0.00000 0.00017 0.00017 2.07630 a19 1.86265 0.00046 0.00000 0.00249 0.00248 1.86514 a20 1.93270 -0.00014 0.00000 -0.00397 -0.00397 1.92873 a21 1.95256 0.00036 0.00000 0.00463 0.00463 1.95719 a22 1.95000 -0.00001 0.00000 -0.00031 -0.00031 1.94969 a23 1.90636 -0.00002 0.00000 0.00132 0.00131 1.90767 a24 1.95932 0.00004 0.00000 -0.00024 -0.00024 1.95908 a25 1.96978 0.00003 0.00000 -0.00048 -0.00047 1.96931 a26 1.88984 0.00015 0.00001 0.00367 0.00367 1.89351 a27 1.98206 0.00009 -0.00001 -0.00087 -0.00088 1.98118 a28 1.96514 -0.00002 0.00000 -0.00191 -0.00191 1.96323 a29 1.91084 0.00007 0.00000 0.00116 0.00116 1.91199 a30 1.97392 0.00005 0.00000 0.00064 0.00064 1.97455 a31 1.95181 -0.00008 0.00000 -0.00171 -0.00171 1.95010 a32 1.91404 0.00001 0.00000 -0.00094 -0.00094 1.91310 a33 1.95264 -0.00004 0.00000 0.00175 0.00174 1.95438 a34 1.96747 0.00006 0.00000 -0.00100 -0.00100 1.96646 a35 1.96143 0.00032 0.00000 0.00166 0.00166 1.96309 a36 1.96477 -0.00013 0.00000 -0.00006 -0.00007 1.96470 a37 1.91380 0.00006 0.00000 -0.00024 -0.00024 1.91356 a38 1.89929 0.00001 0.00000 0.00013 0.00013 1.89942 a39 1.90471 0.00001 0.00000 -0.00064 -0.00064 1.90408 a40 1.90427 -0.00003 0.00000 0.00039 0.00039 1.90466 d1 0.00182 0.00167 0.00000 -0.00025 -0.00025 0.00157 d2 0.00002 0.00071 0.00000 0.00035 0.00035 0.00037 d3 -0.00775 0.00203 0.00000 0.00102 0.00102 -0.00673 d4 3.12492 0.00125 0.00001 0.00442 0.00443 3.12935 d6 5.24635 -0.00064 -0.00003 0.00129 0.00126 5.24762 d7 3.17923 -0.00019 -0.00003 0.00187 0.00184 3.18107 d8 1.03967 0.00105 -0.00003 0.00748 0.00745 1.04713 d10 2.56344 -0.00011 0.00002 -0.00039 -0.00036 2.56308 d11 0.50963 -0.00040 0.00002 0.00003 0.00006 0.50969 d12 4.69005 0.00130 0.00002 0.00490 0.00493 4.69498 d13 3.14775 -0.00024 0.00000 -0.00645 -0.00645 3.14130 d14 3.14861 -0.00048 0.00000 -0.00208 -0.00208 3.14653 d15 3.13611 0.00008 0.00000 0.00087 0.00087 3.13698 d16 3.14504 0.00001 0.00000 -0.00032 -0.00032 3.14472 d17 3.14915 -0.00021 0.00000 -0.00110 -0.00110 3.14805 d18 9.52513 -0.00130 -0.00001 -0.00262 -0.00264 9.52249 d19 3.12931 0.00002 0.00003 0.00429 0.00432 3.13363 d20 1.04225 0.00041 0.00002 0.00494 0.00497 1.04722 d21 5.21443 0.00005 0.00002 0.00088 0.00090 5.21534 d22 3.02263 -0.00012 0.00002 -0.01680 -0.01677 3.00586 d23 0.95081 -0.00017 0.00003 -0.01724 -0.01721 0.93360 d24 5.09954 -0.00005 0.00003 -0.01576 -0.01573 5.08380 d25 3.00822 -0.00021 0.00005 -0.02454 -0.02449 2.98373 d26 0.93975 -0.00030 0.00005 -0.02656 -0.02651 0.91323 d27 5.05949 0.00016 0.00006 -0.02190 -0.02185 5.03765 d28 3.27577 -0.00014 -0.00001 -0.00251 -0.00252 3.27325 d29 1.19011 -0.00020 -0.00001 -0.00415 -0.00416 1.18595 d30 5.34393 -0.00003 -0.00001 -0.00237 -0.00238 5.34155 d31 3.07502 -0.00019 -0.00001 -0.02014 -0.02015 3.05487 d32 1.00253 -0.00017 -0.00001 -0.02071 -0.02072 0.98181 d33 5.15670 -0.00019 -0.00001 -0.02191 -0.02192 5.13479 d34 1.06823 0.00005 0.00002 -0.01429 -0.01427 1.05396 d35 -1.06249 0.00006 0.00002 -0.01559 -0.01557 -1.07807 d36 3.14203 -0.00020 0.00002 -0.01495 -0.01493 3.12709 d37 -3.13272 -0.00021 0.00001 -0.05404 -0.05403 -3.18675 d38 1.06243 0.00012 0.00001 -0.05158 -0.05158 1.01085 d39 -1.04771 0.00010 0.00001 -0.05176 -0.05175 -1.09946 d5 11.46473 0.00138 -0.00002 0.00707 0.00705 11.47178 d9 7.59218 -0.00766 0.00000 0.00000 0.00000 7.59218 Item Value Threshold Converged? Maximum Force 0.002027 0.002500 YES RMS Force 0.000440 0.001667 YES Maximum Displacement 0.054030 0.010000 NO RMS Displacement 0.010552 0.006667 NO Predicted change in Energy=-4.682685D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.360324( 1) 3 3 N 2 1.348789( 2) 1 121.535( 42) 4 4 C 3 1.344877( 3) 2 119.551( 43) 1 0.090( 82) 0 5 5 C 4 1.362998( 4) 3 121.431( 44) 2 0.021( 83) 0 6 6 C 1 1.407811( 5) 2 120.514( 45) 3 -0.385( 84) 0 7 7 C 6 1.488328( 6) 1 122.214( 46) 2 179.298( 85) 0 8 8 Si 7 1.938595( 7) 6 112.974( 47) 1 657.284( 86) 0 9 9 C 8 1.883446( 8) 7 106.278( 48) 6 300.666( 87) 0 10 10 C 8 1.878502( 9) 7 108.715( 49) 6 182.262( 88) 0 11 11 C 8 1.884120( 10) 7 112.974( 50) 6 59.996( 89) 0 12 12 Si 7 1.947945( 11) 6 111.880( 51) 1 435.000( 90) 0 13 13 C 12 1.878622( 12) 7 107.610( 52) 6 146.854( 91) 0 14 14 C 12 1.884896( 13) 7 107.998( 53) 6 29.203( 92) 0 15 15 C 12 1.881732( 14) 7 111.794( 54) 6 269.003( 93) 0 16 16 C 3 1.494417( 15) 2 119.414( 55) 1 179.984( 94) 0 17 17 H 1 1.067585( 16) 2 118.970( 56) 3 180.283( 95) 0 18 18 H 2 1.069617( 17) 1 121.960( 57) 6 179.735( 96) 0 19 19 H 4 1.068697( 18) 3 116.806( 58) 2 180.179( 97) 0 20 20 H 5 1.068982( 19) 4 118.963( 59) 3 180.370( 98) 0 21 21 H 7 1.093880( 20) 6 106.864( 60) 1 545.598( 99) 0 22 22 H 9 1.088044( 21) 8 110.508( 61) 7 179.543(100) 0 23 23 H 9 1.088132( 22) 8 112.139( 62) 7 60.001(101) 0 24 24 H 9 1.088077( 23) 8 111.709( 63) 7 298.817(102) 0 25 25 H 10 1.088388( 24) 8 109.302( 64) 7 172.223(103) 0 26 26 H 10 1.087252( 25) 8 112.247( 65) 7 53.491(104) 0 27 27 H 10 1.086686( 26) 8 112.833( 66) 7 291.281(105) 0 28 28 H 11 1.088919( 27) 8 108.490( 67) 7 170.955(106) 0 29 29 H 11 1.086220( 28) 8 113.513( 68) 7 52.325(107) 0 30 30 H 11 1.087023( 29) 8 112.485( 69) 7 288.636(108) 0 31 31 H 13 1.088505( 30) 12 109.549( 70) 7 187.543(109) 0 32 32 H 13 1.085097( 31) 12 113.134( 71) 7 67.950(110) 0 33 33 H 13 1.088188( 32) 12 111.733( 72) 7 306.048(111) 0 34 34 H 14 1.088210( 33) 12 109.612( 73) 7 175.031(112) 0 35 35 H 14 1.088064( 34) 12 111.978( 74) 7 56.253(113) 0 36 36 H 14 1.087283( 35) 12 112.670( 75) 7 294.202(114) 0 37 37 H 15 1.087979( 36) 12 112.477( 76) 7 60.387(115) 0 38 38 H 15 1.086673( 37) 12 112.569( 77) 7 -61.769(116) 0 39 39 H 15 1.088399( 38) 12 109.639( 78) 7 179.169(117) 0 40 40 H 16 1.077701( 39) 3 108.829( 79) 2 -182.587(118) 0 41 41 H 16 1.079295( 40) 3 109.096( 80) 2 57.918(119) 0 42 42 H 16 1.079413( 41) 3 109.129( 81) 2 -62.994(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.360324 3 7 0 1.149606 0.000000 2.065758 4 6 0 2.326834 0.001839 1.415507 5 6 0 2.386668 0.004144 0.053825 6 6 0 1.212813 0.008158 -0.714807 7 6 0 1.257120 -0.006961 -2.202398 8 14 0 0.482426 -1.611520 -2.966199 9 6 0 1.476016 -3.056322 -2.278670 10 6 0 0.663024 -1.537553 -4.834536 11 6 0 -1.329742 -1.844176 -2.505952 12 14 0 0.788530 1.725260 -2.960238 13 6 0 1.786653 1.944762 -4.536560 14 6 0 1.288537 3.056645 -1.723209 15 6 0 -1.056319 1.860888 -3.305282 16 6 0 1.094296 0.000375 3.559151 17 1 0 -0.933990 0.004608 -0.517086 18 1 0 -0.907484 -0.001915 1.926495 19 1 0 3.209902 -0.001224 2.017416 20 1 0 3.343759 -0.000492 -0.422281 21 1 0 2.309183 -0.098490 -2.487634 22 1 0 1.090780 -3.999679 -2.660131 23 1 0 1.430178 -3.105594 -1.192622 24 1 0 2.523904 -2.996867 -2.565561 25 1 0 0.358134 -2.490270 -5.263440 26 1 0 1.690973 -1.361926 -5.142095 27 1 0 0.042337 -0.769496 -5.288103 28 1 0 -1.732945 -2.666252 -3.095328 29 1 0 -1.945331 -0.974216 -2.715937 30 1 0 -1.461856 -2.116408 -1.461896 31 1 0 1.651032 2.956052 -4.915696 32 1 0 1.490961 1.262537 -5.326857 33 1 0 2.852010 1.809244 -4.361052 34 1 0 1.119256 4.040256 -2.156860 35 1 0 2.343875 2.997037 -1.465152 36 1 0 0.713234 3.009865 -0.801785 37 1 0 -1.657243 1.746937 -2.405503 38 1 0 -1.399753 1.128870 -4.031271 39 1 0 -1.280852 2.844744 -3.712990 40 1 0 2.099708 -0.045725 3.944458 41 1 0 0.539759 -0.863612 3.892157 42 1 0 0.618585 0.909142 3.895267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360324 0.000000 3 N 2.364096 1.348789 0.000000 4 C 2.723567 2.327489 1.344877 0.000000 5 C 2.387279 2.720871 2.361824 1.362998 0.000000 6 C 1.407811 2.403571 2.781296 2.404022 1.403121 7 C 2.535933 3.778014 4.269516 3.772745 2.523202 8 Si 3.409995 4.642039 5.325666 5.020370 3.918807 9 C 4.088040 4.976144 5.321815 4.870646 3.954273 10 C 5.116288 6.417160 7.086246 6.648385 5.407758 11 C 3.383636 4.485230 5.518033 5.670640 4.876520 12 Si 3.515866 4.718639 5.326119 4.948102 3.821109 13 C 5.249248 6.461228 6.912202 6.284413 5.019727 14 C 3.738029 4.528972 4.870181 4.501271 3.698853 15 C 3.937462 5.132893 6.097302 6.098167 5.156090 16 C 3.723579 2.456079 1.494417 2.472723 3.735980 17 H 1.067585 2.096909 3.318506 3.790501 3.369379 18 H 2.129533 1.069617 2.061799 3.274436 3.789243 19 H 3.791231 3.276468 2.060863 1.068697 2.129185 20 H 3.370319 3.789249 3.317326 2.100383 1.068982 21 H 3.395637 4.488742 4.699756 3.904470 2.544711 22 H 4.925802 5.775057 6.191520 5.843868 5.007542 23 H 3.621114 4.267042 4.510041 4.154812 3.484103 24 H 4.683312 5.546519 5.684983 4.987984 3.985736 25 H 5.833825 7.085475 7.781068 7.395588 6.213724 26 H 5.581699 6.855339 7.355343 6.728025 5.417354 27 H 5.343964 6.692943 7.476459 7.124063 5.884777 28 H 4.437685 5.474014 6.484968 6.629340 5.832614 29 H 3.479902 4.620531 5.778610 6.022698 5.234022 30 H 2.958605 3.818524 4.872706 5.207743 4.648149 31 H 5.968938 7.131099 7.598051 7.019132 5.826754 32 H 5.673832 6.966731 7.507415 6.909958 5.597999 33 H 5.515986 6.643904 6.890242 6.075456 4.792293 34 H 4.714706 5.472384 5.844236 5.525293 4.773225 35 H 4.077088 4.739124 4.782869 4.155683 3.356566 36 H 3.195442 3.773951 4.180013 4.070418 3.544970 37 H 3.403628 4.469865 5.560788 5.789503 5.043693 38 H 4.414160 5.683569 6.704279 6.695151 5.682430 39 H 4.849685 5.955809 6.884303 6.884693 5.975669 40 H 4.468738 3.329957 2.105777 2.539575 3.901520 41 H 4.023190 2.728983 2.110325 3.174340 4.347052 42 H 4.047505 2.763173 2.110835 3.144920 4.324560 6 7 8 9 10 6 C 0.000000 7 C 1.488328 0.000000 8 Si 2.868028 1.938595 0.000000 9 C 3.450505 3.058159 1.883446 0.000000 10 C 4.434371 3.102226 1.878502 3.082218 0.000000 11 C 3.619935 3.187375 1.884120 3.064838 3.080168 12 Si 2.858394 1.947945 3.350797 4.878597 3.764929 13 C 4.322675 3.088356 4.100511 5.495945 3.671219 14 C 3.211835 3.101015 4.897612 6.141014 5.583750 15 C 3.910515 3.171311 3.813179 5.625443 4.104163 16 C 4.275609 5.763855 6.749280 6.600702 8.544308 17 H 2.155892 2.764304 3.258260 4.275582 4.854800 18 H 3.387069 4.661898 5.334897 5.717857 7.108882 19 H 3.384301 4.649755 5.904963 5.549445 7.469681 20 H 2.150948 2.742795 4.153812 4.033949 5.386732 21 H 2.087179 1.093880 2.419778 3.080033 3.207599 22 H 4.456673 4.022310 2.483359 1.088044 3.312564 23 H 3.157690 3.263606 2.505207 1.088132 4.038665 24 H 3.764894 3.267440 2.499466 1.088077 3.277304 25 H 5.259533 4.042892 2.462716 3.237117 1.088388 26 H 4.659038 3.265880 2.501481 3.334124 1.087252 27 H 4.784328 3.402753 2.508769 4.042486 1.086686 28 H 4.636468 4.099956 2.457031 3.334144 3.168512 29 H 3.865676 3.384523 2.522458 4.028894 3.407246 30 H 3.496538 3.520077 2.509596 3.190870 4.028013 31 H 5.150687 4.036904 5.101852 6.567585 4.601655 32 H 4.787675 3.380613 3.853577 5.286228 2.961142 33 H 4.384744 3.240688 4.388869 5.468401 4.027020 34 H 4.283233 4.049821 5.744838 7.106585 6.204035 35 H 3.282638 3.278501 5.192006 6.169128 5.894108 36 H 3.044238 3.370277 5.108342 6.289805 6.078207 37 H 3.757529 3.407480 4.021418 5.736262 4.698054 38 H 4.368116 3.419629 3.490948 5.371917 3.465558 39 H 4.822208 4.105535 4.850272 6.669346 4.923519 40 H 4.743231 6.204459 7.268046 6.941183 9.019997 41 H 4.736783 6.196133 6.899253 6.615411 8.753545 42 H 4.734730 6.199073 7.311087 7.387665 9.066297 11 12 13 14 15 11 C 0.000000 12 Si 4.175443 0.000000 13 C 5.309552 1.878622 0.000000 14 C 5.611249 1.884896 3.065835 0.000000 15 C 3.800156 1.881732 3.099285 3.071016 0.000000 16 C 6.787032 6.750642 8.354672 6.105887 7.430148 17 H 2.744123 3.449161 5.227070 3.963494 3.351832 18 H 4.818590 5.453417 7.267668 5.243819 5.555509 19 H 6.668260 5.798347 6.983344 5.199469 7.071012 20 H 5.438977 3.993576 4.809978 3.906717 5.580064 21 H 4.036029 2.421117 2.940411 3.403078 3.979236 22 H 3.244825 5.740762 6.272289 7.121000 6.274751 23 H 3.306534 5.183950 6.067544 6.186661 5.942385 24 H 4.022790 5.046364 5.371041 6.235439 6.079718 25 H 3.296984 4.822933 4.715775 6.645837 4.976709 26 H 4.038134 3.886595 3.363037 5.601295 4.616061 27 H 3.282971 3.492788 3.312802 5.375950 3.472397 28 H 1.088919 5.065714 5.977137 6.615407 4.582237 29 H 1.086220 3.849785 5.075707 5.262247 3.029106 30 H 1.087023 4.697625 6.041480 5.864591 4.402433 31 H 6.142806 2.466287 1.088505 3.214575 3.335051 32 H 5.056237 2.511654 1.085097 4.030642 3.306572 33 H 5.854564 2.495453 1.088188 3.310388 4.048747 34 H 6.383259 2.472651 3.240291 1.088210 3.286586 35 H 6.165717 2.504356 3.294135 1.088064 4.029669 36 H 5.535309 2.512926 4.029294 1.087283 3.273983 37 H 3.607415 2.507988 4.054745 3.295220 1.087979 38 H 3.342230 2.508261 3.327790 4.033655 1.086673 39 H 4.842035 2.470267 3.301185 3.256669 1.088399 40 H 7.523520 7.247787 8.717093 6.511924 8.133537 41 H 6.737384 7.329357 8.971343 6.889226 7.859612 42 H 7.235492 6.906004 8.575116 6.052098 7.453793 16 17 18 19 20 16 C 0.000000 17 H 4.552985 0.000000 18 H 2.583156 2.443733 0.000000 19 H 2.617774 4.857527 4.118389 0.000000 20 H 4.572952 4.278803 4.856935 2.443366 0.000000 21 H 6.168414 3.796296 5.462674 4.595240 2.312062 22 H 7.394586 4.972590 6.404085 6.508284 5.106602 23 H 5.686757 3.964719 4.982607 4.807168 3.727851 24 H 6.967018 5.016187 6.397088 5.517984 3.774133 25 H 9.196921 5.515603 7.712902 8.206022 6.208847 26 H 8.827433 5.490769 7.652879 7.444276 5.182842 27 H 8.942775 4.931029 7.317223 7.999644 5.930175 28 H 7.706249 3.797256 5.744457 7.594357 6.326482 29 H 7.040304 2.610718 4.855375 7.065957 5.846663 30 H 6.018770 2.381180 4.032319 6.197171 5.352741 31 H 8.992720 5.894160 7.881062 7.696986 5.638905 32 H 8.983960 5.531425 7.743544 7.647888 5.392863 33 H 8.312111 5.689163 7.546346 6.640085 4.362440 34 H 6.999575 4.815717 6.092668 6.174864 4.927964 35 H 5.982061 4.538486 5.573895 4.676307 3.327541 36 H 5.312250 3.438890 4.375049 4.821607 4.015711 37 H 6.796951 2.669255 4.731471 6.804952 5.656562 38 H 8.068971 3.718924 6.084076 7.688475 6.066398 39 H 8.161851 4.289579 6.328243 7.816902 6.349108 40 H 1.077701 5.395483 3.621781 2.224411 4.540719 41 H 1.079295 4.729395 2.588603 3.374615 5.217449 42 H 1.079413 4.764193 2.652353 3.327163 5.186062 21 22 23 24 25 21 H 0.000000 22 H 4.090664 0.000000 23 H 3.390041 1.751617 0.000000 24 H 2.907364 1.751690 1.758699 0.000000 25 H 4.151181 3.097145 4.254347 3.496534 0.000000 26 H 3.004100 3.671255 4.325127 3.163120 1.750527 27 H 3.664897 4.294130 4.914918 4.304833 1.749685 28 H 4.827162 3.152911 3.717345 4.302409 3.017332 29 H 4.349702 4.286550 4.272858 4.907931 3.754217 30 H 4.398281 3.390933 3.068364 4.228424 4.231298 31 H 3.957130 7.333733 7.117135 6.459279 5.608470 32 H 3.253163 5.912909 6.014662 5.180179 3.920571 33 H 2.728334 6.303860 6.017989 5.141026 5.051687 34 H 4.319093 8.055722 7.217313 7.187572 7.271721 35 H 3.260208 7.207791 6.176667 6.096736 6.962808 36 H 3.879563 7.261521 6.169732 6.516921 7.091117 37 H 4.375487 6.374956 5.877951 6.325448 5.493949 38 H 4.200648 5.863855 5.830705 5.879209 4.207919 39 H 4.801300 7.319786 7.007743 7.065209 5.792456 40 H 6.435719 7.763523 6.016698 7.160275 9.684745 41 H 6.664684 7.284986 5.627993 7.084472 9.300751 42 H 6.679437 8.203215 6.531722 7.786492 9.772705 26 27 28 29 30 26 H 0.000000 27 H 1.757922 0.000000 28 H 4.196871 3.399642 0.000000 29 H 4.388538 3.257111 1.747007 0.000000 30 H 4.904430 4.326272 1.744683 1.763794 0.000000 31 H 4.324094 4.075082 6.809944 5.763660 6.881036 32 H 2.638551 2.495831 5.550555 4.860871 5.922358 33 H 3.466173 3.924740 6.530998 5.785199 6.513470 34 H 6.198554 5.839363 7.347994 5.903320 6.711902 35 H 5.739926 5.839418 7.165945 5.977674 6.374239 36 H 6.237533 5.904297 6.592604 5.157988 5.607623 37 H 5.325835 4.186931 4.467419 2.753913 3.981709 38 H 4.121963 2.695004 3.923004 2.539829 4.139732 39 H 5.345106 4.158670 5.563898 4.002512 5.450983 40 H 9.190479 9.486665 8.432970 7.847630 6.797141 41 H 9.120927 9.194208 7.565689 7.060794 5.851653 42 H 9.379855 9.353297 8.196435 7.336805 6.494719 31 32 33 34 35 31 H 0.000000 32 H 1.750048 0.000000 33 H 1.750756 1.756167 0.000000 34 H 3.011555 4.231167 3.583060 0.000000 35 H 3.519654 4.318416 3.171008 1.751131 0.000000 36 H 4.219789 4.912666 4.322526 1.750082 1.760457 37 H 4.325241 4.322053 4.915426 3.609720 4.296039 38 H 3.664436 3.170589 4.318467 4.281938 4.908133 39 H 3.170937 3.576435 4.309617 3.100211 4.267859 40 H 9.365592 9.382932 8.543323 7.408280 6.211433 41 H 9.664525 9.508707 8.978092 7.808608 6.845452 42 H 9.104332 9.270032 8.600301 6.832481 6.005833 36 37 38 39 40 36 H 0.000000 37 H 3.128267 0.000000 38 H 4.293301 1.758247 0.000000 39 H 3.532529 1.748248 1.749189 0.000000 40 H 5.812552 7.592781 8.788525 8.855479 0.000000 41 H 6.088269 7.162563 8.397167 8.654756 1.762134 42 H 5.146290 6.751370 8.182419 8.077128 1.762928 41 42 41 H 0.000000 42 H 1.774508 0.000000 Interatomic angles: C1-C2-N3=121.5346 C2-N3-C4=119.5509 N3-C4-C5=121.4306 C2-C1-C6=120.5137 C1-C6-C7=122.2138 C6-C7-Si8=112.974 C7-Si8-C9=106.2776 C7-Si8-C10=108.7146 C9-Si8-C10=110.0323 C7-Si8-C11=112.9742 C9-Si8-C11=108.8746 C10-Si8-C11=109.8942 C6-C7-Si12=111.8797 Si8-C7-Si12=119.1184 C7-Si12-C13=107.6099 C7-Si12-C14=107.9979 C13-Si12-C14=109.0994 C7-Si12-C15=111.7941 C13-Si12-C15=111.015 C14-Si12-C15=109.2385 C2-N3-C16=119.4135 C4-N3-C16=121.0354 C2-C1-H17=118.97 C6-C1-H17=120.5129 C1-C2-H18=121.9596 N3-C2-H18=116.5057 N3-C4-H19=116.8064 C5-C4-H19=121.7628 C4-C5-H20=118.9634 C6-C7-H21=106.8644 Si8-C7-H21=102.2599 Si12-C7-H21=101.7898 Si8-C9-H22=110.5078 Si8-C9-H23=112.1387 H22-C9-H23=107.2023 Si8-C9-H24=111.7087 H22-C9-H24=107.2128 H23-C9-H24=107.8308 Si8-C10-H25=109.3017 Si8-C10-H26=112.2472 H25-C10-H26=107.1439 Si8-C10-H27=112.8329 H25-C10-H27=107.1097 H26-C10-H27=107.9256 Si8-C11-H28=108.4904 Si8-C11-H29=113.5133 H28-C11-H29=106.8677 Si8-C11-H30=112.485 H28-C11-H30=106.6058 H29-C11-H30=108.5042 Si12-C13-H31=109.5492 Si12-C13-H32=113.1336 H31-C13-H32=107.2469 Si12-C13-H33=111.7327 H31-C13-H33=107.0891 H32-C13-H33=107.8156 Si12-C14-H34=109.6124 Si12-C14-H35=111.9778 H34-C14-H35=107.1522 Si12-C14-H36=112.6699 H34-C14-H36=107.115 H35-C14-H36=108.0505 Si12-C15-H37=112.4768 Si12-C15-H38=112.5692 H37-C15-H38=107.9029 Si12-C15-H39=109.6391 H37-C15-H39=106.8896 H38-C15-H39=107.0658 N3-C16-H40=108.8289 N3-C16-H41=109.0956 H40-C16-H41=109.559 N3-C16-H42=109.129 H40-C16-H42=109.6233 H41-C16-H42=110.5757 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.404778 -0.133792 0.951885 2 6 0 2.756267 -0.137648 1.106620 3 7 0 3.587399 -0.008250 0.052245 4 6 0 3.074762 0.129974 -1.183389 5 6 0 1.728681 0.142963 -1.397071 6 6 0 0.831972 0.014961 -0.325495 7 6 0 -0.640783 0.009221 -0.540156 8 14 0 -1.471043 -1.671196 -0.045166 9 6 0 -0.660639 -2.994908 -1.112125 10 6 0 -3.307534 -1.571776 -0.427506 11 6 0 -1.216776 -2.110758 1.769233 12 14 0 -1.464479 1.678673 0.033381 13 6 0 -2.919690 2.015287 -1.106037 14 6 0 -0.192405 3.054971 -0.167784 15 6 0 -2.017734 1.603528 1.830372 16 6 0 5.064821 -0.018433 0.276748 17 1 0 0.785158 -0.234501 1.815404 18 1 0 3.215939 -0.244878 2.066454 19 1 0 3.772867 0.226158 -1.986826 20 1 0 1.364177 0.249100 -2.396367 21 1 0 -0.804007 0.039349 -1.621371 22 1 0 -1.073653 -3.975029 -0.882729 23 1 0 0.413665 -3.052174 -0.948959 24 1 0 -0.827521 -2.815259 -2.172213 25 1 0 -3.758484 -2.551879 -0.283871 26 1 0 -3.498395 -1.278938 -1.457037 27 1 0 -3.836332 -0.878414 0.220959 28 1 0 -1.839629 -2.971857 2.006523 29 1 0 -1.504035 -1.316268 2.451978 30 1 0 -0.191694 -2.399265 1.987383 31 1 0 -3.322052 3.005519 -0.900148 32 1 0 -3.731403 1.305979 -0.981784 33 1 0 -2.623208 2.001928 -2.152972 34 1 0 -0.652460 4.014013 0.061974 35 1 0 0.184181 3.115644 -1.186796 36 1 0 0.658316 2.940129 0.499501 37 1 0 -1.190735 1.419089 2.512833 38 1 0 -2.770459 0.839114 2.003389 39 1 0 -2.458278 2.556424 2.117640 40 1 0 5.562035 0.049594 -0.676977 41 1 0 5.341638 -0.941080 0.763545 42 1 0 5.335572 0.829050 0.887976 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5560584 0.3054109 0.2447052 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1426.4334193649 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.68019351 A.U. after 10 cycles Convg = 0.5850D-08 -V/T = 2.0050 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000084924 0.003804613 -0.000032682 2 6 0.000103931 0.000081488 0.000057273 3 7 -0.000124246 -0.000162172 -0.000029856 4 6 0.000022396 0.000064062 -0.000027623 5 6 -0.000009280 -0.000077371 0.000150614 6 6 -0.001235191 -0.005194859 -0.000008359 7 6 0.003451540 0.002132470 -0.000292830 8 14 0.000052076 0.000169429 0.000010310 9 6 0.000000846 0.000055954 -0.000086540 10 6 -0.000040869 -0.000055659 0.000054206 11 6 -0.000080993 -0.000216004 0.000002461 12 14 -0.002121483 -0.000634620 0.000314589 13 6 -0.000085243 0.000011790 0.000040292 14 6 0.000037793 0.000029685 -0.000066632 15 6 0.000089260 0.000013983 0.000008030 16 6 0.000048155 0.000085656 0.000004518 17 1 0.000125075 -0.000033741 0.000098541 18 1 0.000008013 -0.000021248 -0.000008305 19 1 0.000004324 0.000010565 0.000014044 20 1 -0.000063050 0.000073130 0.000026212 21 1 0.000028089 0.000145596 -0.000059184 22 1 0.000005983 -0.000027669 -0.000038329 23 1 -0.000076560 -0.000057511 -0.000029852 24 1 -0.000010800 0.000068931 0.000066278 25 1 -0.000024292 -0.000009617 -0.000021584 26 1 0.000049013 0.000010082 0.000003089 27 1 -0.000040102 -0.000002297 0.000037258 28 1 0.000002667 0.000014557 -0.000006088 29 1 -0.000017310 0.000059742 -0.000063157 30 1 -0.000038236 -0.000157827 -0.000193371 31 1 -0.000055715 -0.000018143 -0.000031097 32 1 -0.000026518 -0.000119159 -0.000033012 33 1 -0.000036136 0.000080189 0.000020582 34 1 0.000085091 0.000023033 -0.000028265 35 1 -0.000030614 -0.000015689 0.000049294 36 1 0.000008023 -0.000000678 -0.000021992 37 1 -0.000006883 -0.000031397 0.000088428 38 1 -0.000018946 -0.000092287 -0.000014604 39 1 0.000100581 0.000027549 0.000037947 40 1 0.000018947 -0.000034509 -0.000001277 41 1 0.000020276 0.000019320 0.000016723 42 1 -0.000034686 -0.000019370 -0.000006051 ------------------------------------------------------------------- Cartesian Forces: Max 0.005194859 RMS 0.000718339 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000196( 1) 3 N 2 -0.000023( 2) 1 0.000457( 42) 4 C 3 -0.000119( 3) 2 0.000150( 43) 1 0.000271( 82) 0 5 C 4 -0.000180( 4) 3 -0.000176( 44) 2 -0.000015( 83) 0 6 C 1 0.000081( 5) 2 0.000424( 45) 3 0.000296( 84) 0 7 C 6 0.000275( 6) 1 0.000378( 46) 2 0.000199( 85) 0 8 Si 7 0.000314( 7) 6 0.002053( 47) 1 -0.000466( 86) 0 9 C 8 -0.000105( 8) 7 0.000221( 48) 6 0.000042( 87) 0 10 C 8 -0.000080( 9) 7 0.000193( 49) 6 -0.000150( 88) 0 11 C 8 0.000102( 10) 7 0.001584( 50) 6 0.000336( 89) 0 12 Si 7 -0.000291( 11) 6 -0.000876( 51) 1 -0.007436( 90) 0 13 C 12 -0.000111( 12) 7 0.000141( 52) 6 0.000520( 91) 0 14 C 12 0.000008( 13) 7 0.000072( 53) 6 0.000316( 92) 0 15 C 12 -0.000189( 14) 7 -0.000234( 54) 6 0.000272( 93) 0 16 C 3 0.000012( 15) 2 0.000169( 55) 1 -0.000123( 94) 0 17 H 1 -0.000157( 16) 2 -0.000052( 56) 3 -0.000058( 95) 0 18 H 2 -0.000011( 17) 1 -0.000006( 57) 6 0.000036( 96) 0 19 H 4 0.000011( 18) 3 -0.000018( 58) 2 -0.000019( 97) 0 20 H 5 -0.000068( 19) 4 0.000010( 59) 3 -0.000129( 98) 0 21 H 7 0.000030( 20) 6 0.000107( 60) 1 -0.000293( 99) 0 22 H 9 0.000035( 21) 8 -0.000004( 61) 7 0.000061( 100) 0 23 H 9 -0.000024( 22) 8 0.000004( 62) 7 0.000185( 101) 0 24 H 9 -0.000024( 23) 8 -0.000056( 63) 7 0.000170( 102) 0 25 H 10 0.000024( 24) 8 0.000024( 64) 7 0.000041( 103) 0 26 H 10 0.000047( 25) 8 -0.000035( 65) 7 -0.000004( 104) 0 27 H 10 0.000006( 26) 8 -0.000096( 66) 7 -0.000052( 105) 0 28 H 11 -0.000009( 27) 8 -0.000007( 67) 7 -0.000025( 106) 0 29 H 11 0.000070( 28) 8 -0.000076( 68) 7 0.000075( 107) 0 30 H 11 -0.000142( 29) 8 0.000140( 69) 7 -0.000375( 108) 0 31 H 13 0.000001( 30) 12 -0.000013( 70) 7 -0.000128( 109) 0 32 H 13 0.000106( 31) 12 -0.000094( 71) 7 -0.000097( 110) 0 33 H 13 -0.000042( 32) 12 -0.000026( 72) 7 -0.000151( 111) 0 34 H 14 0.000019( 33) 12 0.000030( 73) 7 -0.000173( 112) 0 35 H 14 -0.000017( 34) 12 0.000043( 74) 7 -0.000102( 113) 0 36 H 14 -0.000023( 35) 12 -0.000009( 75) 7 -0.000005( 114) 0 37 H 15 0.000080( 36) 12 -0.000094( 76) 7 -0.000034( 115) 0 38 H 15 0.000078( 37) 12 -0.000034( 77) 7 0.000099( 116) 0 39 H 15 -0.000010( 38) 12 -0.000219( 78) 7 -0.000058( 117) 0 40 H 16 0.000019( 39) 3 -0.000017( 79) 2 -0.000065( 118) 0 41 H 16 -0.000021( 40) 3 0.000049( 80) 2 0.000014( 119) 0 42 H 16 -0.000003( 41) 3 -0.000008( 81) 2 0.000077( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.007435541 RMS 0.000739696 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 5 out of a maximum of 130 on scan point 25 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 3 4 5 Trust test= 9.75D-01 RLast= 1.16D-01 DXMaxT set to 3.40D-01 Eigenvalues --- 0.00016 0.00276 0.00458 0.00542 0.00692 Eigenvalues --- 0.00815 0.01620 0.02988 0.03635 0.04208 Eigenvalues --- 0.05445 0.07257 0.07905 0.07981 0.08148 Eigenvalues --- 0.08237 0.08306 0.08408 0.08889 0.09081 Eigenvalues --- 0.09121 0.09226 0.09535 0.09965 0.10122 Eigenvalues --- 0.10710 0.11720 0.13003 0.13553 0.16248 Eigenvalues --- 0.17415 0.17801 0.18325 0.18548 0.18757 Eigenvalues --- 0.18971 0.19572 0.19928 0.20042 0.20268 Eigenvalues --- 0.20685 0.21817 0.21988 0.22963 0.23255 Eigenvalues --- 0.24457 0.24752 0.26817 0.28411 0.29505 Eigenvalues --- 0.29951 0.30220 0.30416 0.30752 0.31260 Eigenvalues --- 0.31686 0.31779 0.32089 0.32500 0.32727 Eigenvalues --- 0.33202 0.33335 0.33446 0.33735 0.33929 Eigenvalues --- 0.34130 0.34215 0.34831 0.35121 0.35190 Eigenvalues --- 0.35679 0.36393 0.36551 0.37461 0.37617 Eigenvalues --- 0.38192 0.38396 0.38414 0.38428 0.38470 Eigenvalues --- 0.38506 0.38529 0.38570 0.38626 0.38642 Eigenvalues --- 0.38704 0.38878 0.39142 0.39290 0.39423 Eigenvalues --- 0.39595 0.39912 0.40221 0.40626 0.40821 Eigenvalues --- 0.41177 0.41257 0.41306 0.41328 0.41608 Eigenvalues --- 0.43452 0.44864 0.47016 0.47285 0.49142 Eigenvalues --- 0.51182 0.51789 0.54066 0.56287 0.58171 Eigenvalues --- 0.61627 0.68733 0.74281 0.78138 0.83990 Eigenvalues --- 1.15566 2.15749 3.50401 24.157771000.00000 RFO step: Lambda=-8.14093137D-05. Quartic linear search produced a step of -0.01441. Maximum step size ( 0.340) exceeded in Quadratic search. -- Step size scaled by 0.722 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57064 0.00020 0.00000 0.00020 0.00020 2.57084 r2 2.54884 -0.00002 0.00000 -0.00031 -0.00031 2.54853 r3 2.54145 -0.00012 0.00000 -0.00028 -0.00028 2.54117 r4 2.57569 -0.00018 0.00000 -0.00007 -0.00006 2.57563 r5 2.66038 0.00008 0.00000 -0.00009 -0.00009 2.66029 r6 2.81253 0.00028 -0.00001 0.00090 0.00089 2.81342 r7 3.66341 0.00031 -0.00001 -0.00045 -0.00046 3.66295 r8 3.55920 -0.00011 0.00000 -0.00075 -0.00076 3.55844 r9 3.54985 -0.00008 -0.00001 -0.00093 -0.00095 3.54891 r10 3.56047 0.00010 -0.00001 0.00090 0.00090 3.56137 r11 3.68108 -0.00029 -0.00002 -0.00182 -0.00184 3.67924 r12 3.55008 -0.00011 -0.00001 -0.00074 -0.00074 3.54934 r13 3.56194 0.00001 -0.00001 -0.00017 -0.00019 3.56175 r14 3.55596 -0.00019 -0.00001 -0.00115 -0.00116 3.55480 r15 2.82404 0.00001 0.00000 -0.00003 -0.00003 2.82401 r16 2.01744 -0.00016 0.00000 -0.00046 -0.00046 2.01698 r17 2.02128 -0.00001 0.00000 0.00008 0.00007 2.02136 r18 2.01954 0.00001 0.00000 0.00000 0.00000 2.01955 r19 2.02008 -0.00007 0.00000 -0.00015 -0.00015 2.01993 r20 2.06713 0.00003 0.00002 0.00066 0.00068 2.06781 r21 2.05611 0.00004 0.00000 0.00005 0.00005 2.05615 r22 2.05627 -0.00002 0.00001 0.00012 0.00013 2.05640 r23 2.05617 -0.00002 0.00000 -0.00018 -0.00018 2.05598 r24 2.05676 0.00002 0.00000 0.00019 0.00019 2.05694 r25 2.05461 0.00005 0.00000 0.00007 0.00008 2.05468 r26 2.05354 0.00001 0.00000 -0.00008 -0.00009 2.05345 r27 2.05776 -0.00001 0.00000 0.00005 0.00005 2.05781 r28 2.05266 0.00007 0.00000 0.00049 0.00049 2.05315 r29 2.05418 -0.00014 -0.00001 -0.00040 -0.00041 2.05376 r30 2.05698 0.00000 0.00000 0.00011 0.00011 2.05709 r31 2.05054 0.00011 0.00000 0.00031 0.00031 2.05085 r32 2.05638 -0.00004 0.00000 -0.00030 -0.00030 2.05608 r33 2.05642 0.00002 0.00000 -0.00007 -0.00007 2.05635 r34 2.05614 -0.00002 0.00000 0.00004 0.00004 2.05619 r35 2.05467 -0.00002 0.00000 0.00002 0.00002 2.05468 r36 2.05598 0.00008 0.00000 0.00018 0.00018 2.05617 r37 2.05351 0.00008 0.00001 0.00064 0.00065 2.05416 r38 2.05678 -0.00001 0.00000 0.00000 0.00000 2.05678 r39 2.03656 0.00002 0.00000 0.00008 0.00008 2.03664 r40 2.03957 -0.00002 0.00000 -0.00047 -0.00047 2.03910 r41 2.03980 0.00000 0.00000 0.00048 0.00048 2.04027 a1 2.12118 0.00046 0.00000 0.00023 0.00023 2.12141 a2 2.08656 0.00015 0.00000 0.00000 0.00000 2.08656 a3 2.11936 -0.00018 0.00000 -0.00030 -0.00030 2.11907 a4 2.10336 0.00042 0.00000 0.00004 0.00004 2.10340 a5 2.13303 0.00038 -0.00003 0.00130 0.00127 2.13430 a6 1.97177 0.00205 0.00007 0.00698 0.00706 1.97883 a7 1.85489 0.00022 -0.00011 -0.00193 -0.00203 1.85286 a8 1.89743 0.00019 0.00005 0.00350 0.00355 1.90098 a9 1.97177 0.00158 0.00009 0.00432 0.00441 1.97618 a10 1.95267 -0.00088 0.00002 -0.00363 -0.00361 1.94906 a11 1.87815 0.00014 0.00001 0.00229 0.00230 1.88045 a12 1.88492 0.00007 0.00002 0.00030 0.00031 1.88523 a13 1.95118 -0.00023 -0.00004 -0.00102 -0.00106 1.95012 a14 2.08416 0.00017 0.00001 -0.00044 -0.00043 2.08373 a15 2.07642 -0.00005 0.00001 -0.00009 -0.00007 2.07634 a16 2.12860 -0.00001 0.00000 0.00000 0.00000 2.12860 a17 2.03866 -0.00002 0.00000 0.00011 0.00011 2.03876 a18 2.07630 0.00001 0.00000 -0.00010 -0.00011 2.07620 a19 1.86514 0.00011 -0.00004 -0.00129 -0.00133 1.86381 a20 1.92873 0.00000 0.00006 0.00162 0.00168 1.93040 a21 1.95719 0.00000 -0.00007 -0.00279 -0.00285 1.95434 a22 1.94969 -0.00006 0.00000 0.00099 0.00100 1.95068 a23 1.90767 0.00002 -0.00002 -0.00202 -0.00204 1.90563 a24 1.95908 -0.00004 0.00000 0.00232 0.00232 1.96140 a25 1.96931 -0.00010 0.00001 -0.00097 -0.00097 1.96834 a26 1.89351 -0.00001 -0.00005 -0.00225 -0.00230 1.89121 a27 1.98118 -0.00008 0.00001 0.00019 0.00020 1.98138 a28 1.96323 0.00014 0.00003 0.00162 0.00165 1.96489 a29 1.91199 -0.00001 -0.00002 -0.00120 -0.00122 1.91078 a30 1.97455 -0.00009 -0.00001 0.00025 0.00024 1.97479 a31 1.95010 -0.00003 0.00002 0.00064 0.00067 1.95077 a32 1.91310 0.00003 0.00001 0.00135 0.00137 1.91446 a33 1.95438 0.00004 -0.00003 -0.00104 -0.00107 1.95331 a34 1.96646 -0.00001 0.00001 -0.00001 0.00001 1.96647 a35 1.96309 -0.00009 -0.00002 -0.00015 -0.00017 1.96292 a36 1.96470 -0.00003 0.00000 0.00158 0.00159 1.96629 a37 1.91356 -0.00022 0.00000 -0.00305 -0.00305 1.91052 a38 1.89942 -0.00002 0.00000 -0.00009 -0.00009 1.89933 a39 1.90408 0.00005 0.00001 -0.00099 -0.00098 1.90310 a40 1.90466 -0.00001 -0.00001 0.00082 0.00081 1.90548 d1 0.00157 0.00027 0.00000 0.00053 0.00054 0.00211 d2 0.00037 -0.00001 -0.00001 -0.00146 -0.00146 -0.00109 d3 -0.00673 0.00030 -0.00001 0.00027 0.00025 -0.00648 d4 3.12935 0.00020 -0.00006 -0.00120 -0.00126 3.12809 d6 5.24762 0.00004 -0.00002 -0.00060 -0.00062 5.24700 d7 3.18107 -0.00015 -0.00003 -0.00308 -0.00311 3.17796 d8 1.04713 0.00034 -0.00011 -0.00150 -0.00161 1.04552 d10 2.56308 0.00052 0.00001 0.00631 0.00632 2.56939 d11 0.50969 0.00032 0.00000 0.00660 0.00660 0.51629 d12 4.69498 0.00027 -0.00007 0.00256 0.00249 4.69747 d13 3.14130 -0.00012 0.00009 -0.01944 -0.01934 3.12196 d14 3.14653 -0.00006 0.00003 -0.00262 -0.00259 3.14394 d15 3.13698 0.00004 -0.00001 0.00103 0.00101 3.13799 d16 3.14472 -0.00002 0.00000 -0.00066 -0.00065 3.14407 d17 3.14805 -0.00013 0.00002 0.00130 0.00132 3.14937 d18 9.52249 -0.00029 0.00004 -0.00592 -0.00588 9.51661 d19 3.13363 0.00006 -0.00006 0.01538 0.01532 3.14894 d20 1.04722 0.00019 -0.00007 0.01612 0.01605 1.06327 d21 5.21534 0.00017 -0.00001 0.01775 0.01774 5.23308 d22 3.00586 0.00004 0.00024 0.01421 0.01445 3.02031 d23 0.93360 0.00000 0.00025 0.01364 0.01389 0.94749 d24 5.08380 -0.00005 0.00023 0.01139 0.01161 5.09542 d25 2.98373 -0.00003 0.00035 -0.00760 -0.00725 2.97648 d26 0.91323 0.00008 0.00038 -0.00577 -0.00539 0.90784 d27 5.03765 -0.00038 0.00031 -0.00931 -0.00899 5.02866 d28 3.27325 -0.00013 0.00004 -0.02036 -0.02033 3.25292 d29 1.18595 -0.00010 0.00006 -0.01948 -0.01942 1.16653 d30 5.34155 -0.00015 0.00003 -0.02122 -0.02119 5.32036 d31 3.05487 -0.00017 0.00029 -0.02110 -0.02081 3.03406 d32 0.98181 -0.00010 0.00030 -0.02081 -0.02051 0.96129 d33 5.13479 -0.00001 0.00032 -0.01923 -0.01892 5.11587 d34 1.05396 -0.00003 0.00021 0.00653 0.00674 1.06070 d35 -1.07807 0.00010 0.00022 0.00544 0.00567 -1.07240 d36 3.12709 -0.00006 0.00022 0.00532 0.00554 3.13263 d37 -3.18675 -0.00006 0.00078 -0.19714 -0.19636 -3.38311 d38 1.01085 0.00001 0.00074 -0.19083 -0.19008 0.82077 d39 -1.09946 0.00008 0.00075 -0.19116 -0.19041 -1.28987 d5 11.47178 -0.00047 -0.00010 -0.00453 -0.00464 11.46714 d9 7.59218 -0.00744 0.00000 0.00000 0.00000 7.59218 Item Value Threshold Converged? Maximum Force 0.002053 0.002500 YES RMS Force 0.000295 0.001667 YES Maximum Displacement 0.196361 0.010000 NO RMS Displacement 0.031055 0.006667 NO Predicted change in Energy=-4.277462D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.360429( 1) 3 3 N 2 1.348624( 2) 1 121.548( 42) 4 4 C 3 1.344727( 3) 2 119.551( 43) 1 0.121( 82) 0 5 5 C 4 1.362963( 4) 3 121.414( 44) 2 -0.063( 83) 0 6 6 C 1 1.407764( 5) 2 120.516( 45) 3 -0.371( 84) 0 7 7 C 6 1.488797( 6) 1 122.287( 46) 2 179.226( 85) 0 8 8 Si 7 1.938352( 7) 6 113.378( 47) 1 657.019( 86) 0 9 9 C 8 1.883045( 8) 7 106.161( 48) 6 300.631( 87) 0 10 10 C 8 1.878002( 9) 7 108.918( 49) 6 182.084( 88) 0 11 11 C 8 1.884594( 10) 7 113.227( 50) 6 59.904( 89) 0 12 12 Si 7 1.946972( 11) 6 111.673( 51) 1 435.000( 90) 0 13 13 C 12 1.878229( 12) 7 107.742( 52) 6 147.215( 91) 0 14 14 C 12 1.884798( 13) 7 108.016( 53) 6 29.581( 92) 0 15 15 C 12 1.881120( 14) 7 111.733( 54) 6 269.145( 93) 0 16 16 C 3 1.494400( 15) 2 119.389( 55) 1 178.875( 94) 0 17 17 H 1 1.067339( 16) 2 118.966( 56) 3 180.134( 95) 0 18 18 H 2 1.069656( 17) 1 121.960( 57) 6 179.794( 96) 0 19 19 H 4 1.068698( 18) 3 116.813( 58) 2 180.142( 97) 0 20 20 H 5 1.068903( 19) 4 118.957( 59) 3 180.446( 98) 0 21 21 H 7 1.094239( 20) 6 106.788( 60) 1 545.261( 99) 0 22 22 H 9 1.088070( 21) 8 110.604( 61) 7 180.421(100) 0 23 23 H 9 1.088199( 22) 8 111.975( 62) 7 60.921(101) 0 24 24 H 9 1.087980( 23) 8 111.766( 63) 7 299.833(102) 0 25 25 H 10 1.088487( 24) 8 109.185( 64) 7 173.051(103) 0 26 26 H 10 1.087292( 25) 8 112.380( 65) 7 54.287(104) 0 27 27 H 10 1.086639( 26) 8 112.778( 66) 7 291.946(105) 0 28 28 H 11 1.088947( 27) 8 108.359( 67) 7 170.540(106) 0 29 29 H 11 1.086479( 28) 8 113.525( 68) 7 52.016(107) 0 30 30 H 11 1.086804( 29) 8 112.580( 69) 7 288.121(108) 0 31 31 H 13 1.088563( 30) 12 109.479( 70) 7 186.379(109) 0 32 32 H 13 1.085262( 31) 12 113.147( 71) 7 66.837(110) 0 33 33 H 13 1.088029( 32) 12 111.771( 72) 7 304.834(111) 0 34 34 H 14 1.088174( 33) 12 109.691( 73) 7 173.839(112) 0 35 35 H 14 1.088088( 34) 12 111.917( 74) 7 55.078(113) 0 36 36 H 14 1.087291( 35) 12 112.670( 75) 7 293.118(114) 0 37 37 H 15 1.088076( 36) 12 112.467( 76) 7 60.773(115) 0 38 38 H 15 1.087014( 37) 12 112.660( 77) 7 -61.444(116) 0 39 39 H 15 1.088399( 38) 12 109.464( 78) 7 179.487(117) 0 40 40 H 16 1.077746( 39) 3 108.824( 79) 2 -193.838(118) 0 41 41 H 16 1.079045( 40) 3 109.039( 80) 2 47.027(119) 0 42 42 H 16 1.079666( 41) 3 109.176( 81) 2 -73.904(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.360429 3 7 0 1.149303 0.000000 2.066041 4 6 0 2.326549 0.002466 1.416136 5 6 0 2.386296 0.003706 0.054483 6 6 0 1.212743 0.007853 -0.714836 7 6 0 1.258908 -0.008847 -2.202823 8 14 0 0.496082 -1.613321 -2.978044 9 6 0 1.496962 -3.053551 -2.292598 10 6 0 0.676386 -1.532284 -4.845613 11 6 0 -1.316642 -1.866365 -2.528935 12 14 0 0.789878 1.724089 -2.956244 13 6 0 1.777934 1.946869 -4.537970 14 6 0 1.299342 3.053776 -1.721399 15 6 0 -1.055244 1.859299 -3.296621 16 6 0 1.093144 0.025559 3.559167 17 1 0 -0.933822 0.002190 -0.516898 18 1 0 -0.907514 -0.002606 1.926623 19 1 0 3.209544 -0.000001 2.018156 20 1 0 3.343335 -0.001610 -0.421545 21 1 0 2.312581 -0.094164 -2.485406 22 1 0 1.131051 -3.997839 -2.690499 23 1 0 1.432368 -3.114679 -1.208039 24 1 0 2.548894 -2.977072 -2.559601 25 1 0 0.363107 -2.481385 -5.276735 26 1 0 1.704821 -1.363070 -5.155279 27 1 0 0.059285 -0.758776 -5.294674 28 1 0 -1.708698 -2.683519 -3.132556 29 1 0 -1.938707 -0.998859 -2.731187 30 1 0 -1.452744 -2.155821 -1.490265 31 1 0 1.623505 2.952987 -4.923777 32 1 0 1.489887 1.254042 -5.322070 33 1 0 2.846077 1.831194 -4.366217 34 1 0 1.149856 4.038272 -2.160197 35 1 0 2.351451 2.978350 -1.454352 36 1 0 0.716331 3.019470 -0.804272 37 1 0 -1.653596 1.750214 -2.394410 38 1 0 -1.402769 1.125020 -4.018882 39 1 0 -1.277200 2.842530 -3.707237 40 1 0 2.067314 -0.221970 3.948086 41 1 0 0.377478 -0.707895 3.897110 42 1 0 0.807369 1.013945 3.886435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360429 0.000000 3 N 2.364196 1.348624 0.000000 4 C 2.723651 2.327217 1.344727 0.000000 5 C 2.386921 2.720279 2.361468 1.362963 0.000000 6 C 1.407764 2.403650 2.781612 2.404502 1.403244 7 C 2.537195 3.779113 4.270281 3.773175 2.523211 8 Si 3.423105 4.655239 5.335944 5.026947 3.922233 9 C 4.101350 4.990959 5.333177 4.876695 3.955568 10 C 5.126925 6.428090 7.095245 6.654922 5.412393 11 C 3.407694 4.510434 5.538774 5.685855 4.887020 12 Si 3.512231 4.714876 5.322125 4.943991 3.817427 13 C 5.248287 6.460840 6.913642 6.287532 5.023605 14 C 3.738590 4.528963 4.867521 4.495528 3.692987 15 C 3.929153 5.124319 6.088938 6.090519 5.149497 16 C 3.723343 2.455619 1.494400 2.472732 3.735710 17 H 1.067339 2.096755 3.318281 3.790334 3.368926 18 H 2.129663 1.069656 2.061539 3.274108 3.788685 19 H 3.791323 3.276245 2.060798 1.068698 2.129264 20 H 3.369806 3.788578 3.316906 2.100224 1.068903 21 H 3.396195 4.488579 4.698697 3.902762 2.542842 22 H 4.949826 5.802759 6.213512 5.856288 5.012278 23 H 3.634867 4.283682 4.527798 4.171623 3.496893 24 H 4.680959 5.543144 5.676123 4.973285 3.967985 25 H 5.842350 7.095143 7.790490 7.403995 6.220197 26 H 5.598328 6.871595 7.369805 6.740528 5.429005 27 H 5.349096 6.698481 7.479573 7.124250 5.883013 28 H 4.464732 5.505255 6.511133 6.647430 5.843575 29 H 3.495095 4.636553 5.791971 6.032855 5.241254 30 H 2.996485 3.858042 4.905663 5.233395 4.667765 31 H 5.966530 7.130718 7.602799 7.028110 5.836367 32 H 5.667170 6.960473 7.501521 6.904337 5.592335 33 H 5.524244 6.651909 6.899729 6.086851 4.805590 34 H 4.721892 5.479472 5.845403 5.519284 4.765639 35 H 4.063868 4.724709 4.765385 4.134755 3.335611 36 H 3.205804 3.783683 4.188480 4.077417 3.552616 37 H 3.395707 4.460542 5.551136 5.780694 5.036674 38 H 4.402822 5.671897 6.693656 6.686356 5.675091 39 H 4.843018 5.949156 6.877400 6.877639 5.969142 40 H 4.462112 3.319492 2.105732 2.555063 3.913161 41 H 3.978828 2.660518 2.109417 3.233995 4.394031 42 H 4.096866 2.839126 2.111596 3.071381 4.265847 6 7 8 9 10 6 C 0.000000 7 C 1.488797 0.000000 8 Si 2.874704 1.938352 0.000000 9 C 3.455765 3.055315 1.883045 0.000000 10 C 4.441061 3.105564 1.878002 3.083096 0.000000 11 C 3.633379 3.192206 1.884594 3.062945 3.074210 12 Si 2.854503 1.946972 3.350388 4.875062 3.766505 13 C 4.323838 3.089842 4.092856 5.488610 3.662316 14 C 3.209098 3.100494 4.899610 6.137162 5.583971 15 C 3.903489 3.168858 3.816700 5.626536 4.111053 16 C 4.275712 5.764476 6.765910 6.624736 8.558088 17 H 2.155679 2.765959 3.272880 4.289449 4.866740 18 H 3.387168 4.663234 5.349789 5.735119 7.121224 19 H 3.384748 4.649917 5.909966 5.553351 7.475032 20 H 2.150705 2.741868 4.152127 4.027937 5.387760 21 H 2.086856 1.094239 2.418719 3.075772 3.211837 22 H 4.467157 4.020725 2.484309 1.088070 3.306085 23 H 3.168863 3.265865 2.502724 1.088199 4.038246 24 H 3.754762 3.256027 2.499790 1.087980 3.289308 25 H 5.265844 4.045347 2.460731 3.243158 1.088487 26 H 4.673233 3.278681 2.502804 3.331047 1.087292 27 H 4.784674 3.400151 2.507551 4.042941 1.086639 28 H 4.650126 4.101823 2.455656 3.334472 3.154129 29 H 3.874375 3.388810 2.523231 4.027150 3.405004 30 H 3.519602 3.531330 2.511118 3.185973 4.022481 31 H 5.153418 4.038438 5.090003 6.558781 4.584844 32 H 4.780837 3.373121 3.834564 5.266224 2.941497 33 H 4.396013 3.253479 4.394791 5.475467 4.031174 34 H 4.282207 4.048812 5.747765 7.101546 6.202155 35 H 3.266097 3.267599 5.181455 6.149523 5.886621 36 H 3.053565 3.379503 5.122163 6.301276 6.087076 37 H 3.751358 3.407884 4.034242 5.745653 4.712961 38 H 4.359551 3.415882 3.491059 5.371122 3.473851 39 H 4.815565 4.101884 4.850861 6.667904 4.924570 40 H 4.746152 6.207466 7.237121 6.876721 8.998930 41 H 4.741309 6.202803 6.935532 6.713258 8.786590 42 H 4.727393 6.191047 7.356664 7.429704 9.096653 11 12 13 14 15 11 C 0.000000 12 Si 4.184660 0.000000 13 C 5.305976 1.878229 0.000000 14 C 5.630566 1.884798 3.063881 0.000000 15 C 3.812905 1.881120 3.094433 3.074439 0.000000 16 C 6.815528 6.739996 8.350089 6.090730 7.414849 17 H 2.772426 3.447678 5.225363 3.968630 3.345214 18 H 4.846956 5.450230 7.266571 5.245927 5.547142 19 H 6.681745 5.794129 6.987317 5.192177 7.063446 20 H 5.443693 3.990348 4.815808 3.899091 5.574634 21 H 4.039040 2.417925 2.943584 3.394096 3.976976 22 H 3.249690 5.738247 6.258687 7.119884 6.281189 23 H 3.295468 5.184852 6.068536 6.191209 5.940610 24 H 4.022061 5.035114 5.362231 6.215713 6.076471 25 H 3.278751 4.822118 4.707116 6.644919 4.977360 26 H 4.034876 3.899157 3.367805 5.609320 4.632087 27 H 3.281652 3.488071 3.293459 5.370436 3.476882 28 H 1.088947 5.069612 5.964250 6.629949 4.592506 29 H 1.086479 3.861382 5.074958 5.284741 3.044551 30 H 1.086804 4.715098 6.046309 5.896381 4.420647 31 H 6.132364 2.465018 1.088563 3.220320 3.319562 32 H 5.041344 2.511591 1.085262 4.029911 3.308546 33 H 5.863086 2.495486 1.088029 3.298811 4.045384 34 H 6.409705 2.473604 3.228352 1.088174 3.301794 35 H 6.170972 2.503470 3.301754 1.088088 4.031352 36 H 5.565863 2.512848 4.027155 1.087291 3.270516 37 H 3.634732 2.507369 4.050793 3.297281 1.088076 38 H 3.343015 2.509140 3.325923 4.037317 1.087014 39 H 4.854240 2.467328 3.290314 3.259869 1.088399 40 H 7.490461 7.286204 8.763604 6.592674 8.158911 41 H 6.745825 7.283754 8.953191 6.824049 7.771289 42 H 7.346059 6.879453 8.531293 5.987550 7.468617 16 17 18 19 20 16 C 0.000000 17 H 4.552300 0.000000 18 H 2.582368 2.443667 0.000000 19 H 2.618113 4.857364 4.118077 0.000000 20 H 4.572763 4.278222 4.856296 2.443367 0.000000 21 H 6.167513 3.797820 5.462911 4.592981 2.308796 22 H 7.432865 4.998848 6.437037 6.517229 5.100216 23 H 5.718602 3.973840 4.998615 4.823682 3.736518 24 H 6.969527 5.017763 6.396906 5.500479 3.749106 25 H 9.213625 5.523244 7.723159 8.214311 6.213205 26 H 8.845564 5.508262 7.669973 7.455220 5.191005 27 H 8.948438 4.938874 7.324863 7.998585 5.925004 28 H 7.743938 3.828203 5.781391 7.610533 6.329712 29 H 7.057627 2.629633 4.873508 7.075201 5.850549 30 H 6.061083 2.423580 4.075382 6.220411 5.365181 31 H 8.989519 5.887929 7.878424 7.708832 5.653101 32 H 8.974572 5.525503 7.737587 7.642563 5.387679 33 H 8.315335 5.696503 7.553284 6.651737 4.377999 34 H 6.986859 4.830331 6.104389 6.165111 4.914764 35 H 5.952955 4.530934 5.562188 4.654590 3.306158 36 H 5.305195 3.451024 4.384929 4.826947 4.021760 37 H 6.779682 2.664340 4.722323 6.795890 5.650699 38 H 8.053895 3.707364 6.071725 7.680165 6.060993 39 H 8.145826 4.285289 6.322329 7.809672 6.343047 40 H 1.077746 5.384528 3.603337 2.253573 4.557463 41 H 1.079045 4.659098 2.455902 3.471625 5.286391 42 H 1.079666 4.841976 2.795543 3.207647 5.101095 21 22 23 24 25 21 H 0.000000 22 H 4.083718 0.000000 23 H 3.395578 1.751700 0.000000 24 H 2.893528 1.751965 1.758489 0.000000 25 H 4.158220 3.094833 4.254253 3.522242 0.000000 26 H 3.017899 3.653267 4.327016 3.170963 1.750879 27 H 3.662109 4.292079 4.912863 4.312727 1.749289 28 H 4.826411 3.160225 3.708902 4.305989 2.988434 29 H 4.353427 4.291730 4.261551 4.907273 3.738454 30 H 4.406632 3.392578 3.053348 4.222682 4.211967 31 H 3.963031 7.317378 7.117570 6.450680 5.589775 32 H 3.246714 5.885252 6.001190 5.162854 3.901936 33 H 2.743916 6.302934 6.036085 5.145056 5.058905 34 H 4.305197 8.053611 7.221573 7.164627 7.268955 35 H 3.241131 7.189204 6.166878 6.060331 6.955058 36 H 3.881874 7.278219 6.188984 6.511373 7.098387 37 H 4.374993 6.393906 5.881992 6.327356 5.502846 38 H 4.200213 5.867583 5.823563 5.879822 4.207930 39 H 4.796204 7.322846 7.005432 7.058599 5.787745 40 H 6.439434 7.694452 5.946137 7.083255 9.649176 41 H 6.697596 7.401905 5.741772 7.180064 9.343709 42 H 6.640326 8.275193 6.587095 7.778978 9.817249 26 27 28 29 30 26 H 0.000000 27 H 1.758520 0.000000 28 H 4.181758 3.391924 0.000000 29 H 4.391374 3.258999 1.747020 0.000000 30 H 4.902142 4.325678 1.743874 1.764825 0.000000 31 H 4.323026 4.044939 6.788391 5.754467 6.881296 32 H 2.631215 2.469577 5.525333 4.852164 5.913457 33 H 3.482587 3.916145 6.530737 5.794539 6.530486 34 H 6.201048 5.833177 7.368805 5.936155 6.751972 35 H 5.741334 5.828225 7.166445 5.987817 6.390063 36 H 6.254201 5.905130 6.620102 5.187408 5.653239 37 H 5.347326 4.200062 4.495095 2.784261 4.014340 38 H 4.139941 2.704429 3.922262 2.540916 4.142502 39 H 5.355030 4.156386 5.572581 4.018275 5.470767 40 H 9.181763 9.473593 8.393627 7.827161 6.760640 41 H 9.172613 9.197430 7.594170 7.027353 5.871117 42 H 9.391923 9.380562 8.322744 7.442126 6.638105 31 32 33 34 35 31 H 0.000000 32 H 1.750116 0.000000 33 H 1.750421 1.756705 0.000000 34 H 3.006586 4.226701 3.551743 0.000000 35 H 3.545061 4.321432 3.168530 1.750852 0.000000 36 H 4.218733 4.911785 4.316859 1.750553 1.760089 37 H 4.310888 4.324219 4.913413 3.626211 4.293300 38 H 3.649470 3.175280 4.321113 4.296235 4.909767 39 H 3.147421 3.575996 4.296331 3.116686 4.273294 40 H 9.433307 9.404671 8.599395 7.503500 6.285628 41 H 9.631339 9.491045 8.990190 7.733927 6.791399 42 H 9.057914 9.236886 8.539935 6.769462 5.896362 36 37 38 39 40 36 H 0.000000 37 H 3.123476 0.000000 38 H 4.291065 1.758605 0.000000 39 H 3.526000 1.748812 1.750065 0.000000 40 H 5.909061 7.613273 8.793659 8.898365 0.000000 41 H 6.009248 7.053423 8.318160 8.553921 1.759053 42 H 5.102270 6.785827 8.209208 8.084121 1.765997 41 42 41 H 0.000000 42 H 1.774725 0.000000 Interatomic angles: C1-C2-N3=121.5478 C2-N3-C4=119.551 N3-C4-C5=121.4136 C2-C1-C6=120.5162 C1-C6-C7=122.2866 C6-C7-Si8=113.3785 C7-Si8-C9=106.1611 C7-Si8-C10=108.918 C9-Si8-C10=110.1183 C7-Si8-C11=113.2267 C9-Si8-C11=108.7725 C10-Si8-C11=109.58 C6-C7-Si12=111.6728 Si8-C7-Si12=119.1557 C7-Si12-C13=107.7417 C7-Si12-C14=108.0159 C13-Si12-C14=109.0178 C7-Si12-C15=111.7334 C13-Si12-C15=110.7987 C14-Si12-C15=109.449 C2-N3-C16=119.3891 C4-N3-C16=121.048 C2-C1-H17=118.9657 C6-C1-H17=120.5161 C1-C2-H18=121.9598 N3-C2-H18=116.4923 N3-C4-H19=116.8125 C5-C4-H19=121.7735 C4-C5-H20=118.9573 C6-C7-H21=106.7884 Si8-C7-H21=102.1887 Si12-C7-H21=101.621 Si8-C9-H22=110.604 Si8-C9-H23=111.9752 H22-C9-H23=107.203 Si8-C9-H24=111.7659 H22-C9-H24=107.2422 H23-C9-H24=107.8142 Si8-C10-H25=109.1848 Si8-C10-H26=112.3801 H25-C10-H26=107.1652 Si8-C10-H27=112.7775 H25-C10-H27=107.0708 H26-C10-H27=107.9796 Si8-C11-H28=108.3585 Si8-C11-H29=113.5248 H28-C11-H29=106.8485 Si8-C11-H30=112.5797 H28-C11-H30=106.5479 H29-C11-H30=108.5943 Si12-C13-H31=109.4794 Si12-C13-H32=113.1473 H31-C13-H32=107.237 Si12-C13-H33=111.7708 H31-C13-H33=107.0666 H32-C13-H33=107.8632 Si12-C14-H34=109.6907 Si12-C14-H35=111.9165 H34-C14-H35=107.1284 Si12-C14-H36=112.6704 H34-C14-H36=107.1587 H35-C14-H36=108.0152 Si12-C15-H37=112.4671 Si12-C15-H38=112.66 H37-C15-H38=107.9032 Si12-C15-H39=109.4645 H37-C15-H39=106.9326 H38-C15-H39=107.1191 N3-C16-H40=108.8239 N3-C16-H41=109.0395 H40-C16-H41=109.2911 N3-C16-H42=109.1757 H40-C16-H42=109.8842 H41-C16-H42=110.5957 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.408206 -0.139477 0.955233 2 6 0 2.759997 -0.151035 1.107860 3 7 0 3.590361 -0.030893 0.051997 4 6 0 3.076946 0.106283 -1.183268 5 6 0 1.730653 0.125641 -1.394902 6 6 0 0.834244 0.007501 -0.321780 7 6 0 -0.639039 0.008611 -0.536147 8 14 0 -1.488819 -1.663247 -0.046276 9 6 0 -0.689533 -2.990700 -1.116262 10 6 0 -3.324573 -1.547047 -0.424950 11 6 0 -1.245398 -2.117517 1.766479 12 14 0 -1.447213 1.685940 0.033169 13 6 0 -2.908668 2.029245 -1.095562 14 6 0 -0.168138 3.052969 -0.185152 15 6 0 -1.993431 1.620717 1.832058 16 6 0 5.067590 -0.024339 0.277785 17 1 0 0.789580 -0.235396 1.819705 18 1 0 3.220562 -0.258036 2.067337 19 1 0 3.774441 0.195626 -1.988026 20 1 0 1.365281 0.229438 -2.394044 21 1 0 -0.801013 0.041854 -1.617821 22 1 0 -1.122348 -3.966029 -0.903417 23 1 0 0.381116 -3.067761 -0.937517 24 1 0 -0.836857 -2.796968 -2.176669 25 1 0 -3.784461 -2.521100 -0.268340 26 1 0 -3.517295 -1.263359 -1.456737 27 1 0 -3.843206 -0.842152 0.219198 28 1 0 -1.886065 -2.967605 1.996050 29 1 0 -1.519716 -1.321837 2.453560 30 1 0 -0.227492 -2.428975 1.985578 31 1 0 -3.313337 3.015577 -0.875653 32 1 0 -3.717461 1.315677 -0.975279 33 1 0 -2.617446 2.030043 -2.143893 34 1 0 -0.624821 4.018804 0.021553 35 1 0 0.215812 3.091202 -1.202528 36 1 0 0.677744 2.947094 0.489738 37 1 0 -1.163801 1.438960 2.512197 38 1 0 -2.747303 0.858896 2.013458 39 1 0 -2.430254 2.577101 2.113354 40 1 0 5.564551 -0.166752 -0.667881 41 1 0 5.325793 -0.834751 0.941789 42 1 0 5.356771 0.923896 0.705459 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5560271 0.3050400 0.2443981 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1426.0790441871 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.68019656 A.U. after 11 cycles Convg = 0.8343D-08 -V/T = 2.0050 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000137047 0.003424344 -0.000380037 2 6 0.000103818 0.000048742 0.000005942 3 7 -0.001328857 0.000117563 0.000045192 4 6 0.000247656 -0.000033503 -0.000121643 5 6 0.000138433 0.000152094 0.000225466 6 6 -0.001533481 -0.005875600 0.000026801 7 6 0.003982108 0.002776275 -0.000225974 8 14 -0.000441274 -0.000295651 0.000519098 9 6 0.000093720 -0.000007135 0.000047573 10 6 0.000122801 0.000049127 -0.000078009 11 6 0.000083109 0.000179567 -0.000118935 12 14 -0.002218936 -0.000691240 -0.000274907 13 6 -0.000040586 -0.000037421 -0.000117498 14 6 -0.000018829 -0.000029884 0.000111373 15 6 -0.000076578 0.000136355 0.000247228 16 6 0.000805813 -0.000137785 0.000046068 17 1 -0.000176249 -0.000107486 -0.000132910 18 1 0.000071740 -0.000004789 -0.000183827 19 1 0.000066015 -0.000009239 0.000115987 20 1 0.000015533 0.000004526 0.000028941 21 1 -0.000103120 -0.000038673 -0.000047985 22 1 -0.000007584 0.000053419 -0.000038264 23 1 -0.000024826 -0.000118713 -0.000011279 24 1 0.000045014 0.000010524 -0.000016243 25 1 0.000075761 -0.000004539 0.000021901 26 1 -0.000049504 0.000067244 -0.000000708 27 1 0.000011624 0.000003481 -0.000042175 28 1 -0.000020910 0.000023691 -0.000041888 29 1 0.000006689 -0.000066148 0.000111367 30 1 -0.000005197 0.000161413 0.000138722 31 1 -0.000039280 -0.000010367 -0.000026530 32 1 0.000110873 0.000048035 0.000096386 33 1 0.000071266 -0.000029908 -0.000007346 34 1 -0.000025805 -0.000022807 -0.000032310 35 1 0.000007555 0.000025097 -0.000003389 36 1 -0.000013766 0.000035020 -0.000021453 37 1 -0.000082317 0.000012941 -0.000017927 38 1 0.000182441 0.000109009 0.000118815 39 1 -0.000187658 -0.000016998 0.000010519 40 1 0.000169821 0.000027607 0.000092549 41 1 -0.000026903 0.000187894 -0.000087572 42 1 -0.000127176 -0.000116083 0.000018882 ------------------------------------------------------------------- Cartesian Forces: Max 0.005875600 RMS 0.000805409 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000186( 1) 3 N 2 0.000157( 2) 1 0.000505( 42) 4 C 3 0.000289( 3) 2 0.001738( 43) 1 0.000613( 82) 0 5 C 4 -0.000247( 4) 3 0.000492( 44) 2 0.000343( 83) 0 6 C 1 -0.000269( 5) 2 0.000455( 45) 3 0.000975( 84) 0 7 C 6 -0.000281( 6) 1 -0.000924( 46) 2 0.000719( 85) 0 8 Si 7 -0.000200( 7) 6 -0.001344( 47) 1 0.000967( 86) 0 9 C 8 0.000097( 8) 7 0.000201( 48) 6 -0.000340( 87) 0 10 C 8 0.000119( 9) 7 -0.000588( 49) 6 0.000265( 88) 0 11 C 8 -0.000080( 10) 7 -0.001209( 50) 6 0.000162( 89) 0 12 Si 7 0.000109( 11) 6 -0.000924( 51) 1 -0.008070( 90) 0 13 C 12 0.000097( 12) 7 -0.000239( 52) 6 -0.000197( 91) 0 14 C 12 0.000027( 13) 7 0.000126( 53) 6 -0.000244( 92) 0 15 C 12 0.000113( 14) 7 -0.000123( 54) 6 0.001106( 93) 0 16 C 3 0.000038( 15) 2 0.002075( 55) 1 0.000188( 94) 0 17 H 1 0.000218( 16) 2 0.000063( 56) 3 -0.000190( 95) 0 18 H 2 -0.000158( 17) 1 -0.000239( 57) 6 0.000009( 96) 0 19 H 4 0.000120( 18) 3 -0.000118( 58) 2 0.000016( 97) 0 20 H 5 0.000001( 19) 4 -0.000066( 59) 3 -0.000008( 98) 0 21 H 7 -0.000084( 20) 6 0.000150( 60) 1 0.000091( 99) 0 22 H 9 -0.000030( 21) 8 -0.000106( 61) 7 0.000055( 100) 0 23 H 9 -0.000003( 22) 8 0.000166( 62) 7 0.000174( 101) 0 24 H 9 0.000048( 23) 8 -0.000018( 63) 7 -0.000001( 102) 0 25 H 10 -0.000027( 24) 8 -0.000013( 64) 7 -0.000144( 103) 0 26 H 10 -0.000036( 25) 8 0.000028( 65) 7 -0.000141( 104) 0 27 H 10 0.000013( 26) 8 0.000085( 66) 7 0.000013( 105) 0 28 H 11 0.000013( 27) 8 0.000006( 67) 7 -0.000099( 106) 0 29 H 11 -0.000077( 28) 8 0.000134( 68) 7 -0.000153( 107) 0 30 H 11 0.000090( 29) 8 -0.000041( 69) 7 0.000364( 108) 0 31 H 13 0.000005( 30) 12 -0.000003( 70) 7 -0.000093( 109) 0 32 H 13 -0.000130( 31) 12 0.000075( 71) 7 -0.000142( 110) 0 33 H 13 0.000072( 32) 12 0.000030( 72) 7 0.000048( 111) 0 34 H 14 -0.000004( 33) 12 -0.000094( 73) 7 0.000023( 112) 0 35 H 14 0.000005( 34) 12 0.000035( 74) 7 0.000038( 113) 0 36 H 14 -0.000012( 35) 12 0.000026( 75) 7 -0.000075( 114) 0 37 H 15 0.000029( 36) 12 0.000164( 76) 7 0.000012( 115) 0 38 H 15 -0.000211( 37) 12 -0.000248( 77) 7 -0.000029( 116) 0 39 H 15 0.000019( 38) 12 0.000381( 78) 7 -0.000060( 117) 0 40 H 16 0.000181( 39) 3 0.000061( 79) 2 0.000132( 118) 0 41 H 16 -0.000137( 40) 3 -0.000083( 80) 2 -0.000294( 119) 0 42 H 16 -0.000067( 41) 3 0.000094( 81) 2 0.000295( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.008069749 RMS 0.000840246 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 6 out of a maximum of 130 on scan point 25 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 3 4 5 6 Trust test= 7.13D-02 RLast= 3.40D-01 DXMaxT set to 1.70D-01 Eigenvalues --- 0.00029 0.00269 0.00451 0.00545 0.00658 Eigenvalues --- 0.00810 0.01618 0.02981 0.03636 0.04209 Eigenvalues --- 0.05438 0.07227 0.07902 0.07986 0.08150 Eigenvalues --- 0.08239 0.08306 0.08408 0.08890 0.09059 Eigenvalues --- 0.09123 0.09230 0.09526 0.09937 0.10108 Eigenvalues --- 0.10692 0.11720 0.13004 0.13551 0.16244 Eigenvalues --- 0.17417 0.17801 0.18325 0.18549 0.18757 Eigenvalues --- 0.18973 0.19572 0.19927 0.20044 0.20269 Eigenvalues --- 0.20687 0.21820 0.22006 0.22960 0.23255 Eigenvalues --- 0.24455 0.24742 0.26821 0.28411 0.29506 Eigenvalues --- 0.29956 0.30220 0.30415 0.30752 0.31262 Eigenvalues --- 0.31686 0.31779 0.32089 0.32500 0.32728 Eigenvalues --- 0.33202 0.33336 0.33446 0.33735 0.33928 Eigenvalues --- 0.34134 0.34215 0.34830 0.35121 0.35190 Eigenvalues --- 0.35679 0.36393 0.36550 0.37461 0.37618 Eigenvalues --- 0.38192 0.38396 0.38414 0.38428 0.38470 Eigenvalues --- 0.38506 0.38529 0.38570 0.38626 0.38642 Eigenvalues --- 0.38704 0.38878 0.39142 0.39290 0.39422 Eigenvalues --- 0.39596 0.39913 0.40221 0.40627 0.40821 Eigenvalues --- 0.41177 0.41257 0.41306 0.41327 0.41608 Eigenvalues --- 0.43451 0.44864 0.47021 0.47286 0.49142 Eigenvalues --- 0.51182 0.51789 0.54065 0.56288 0.58171 Eigenvalues --- 0.61627 0.68733 0.74278 0.78148 0.83991 Eigenvalues --- 1.15573 2.15748 3.50402 24.157771000.00000 RFO step: Lambda=-1.90101178D-05. Quartic linear search produced a step of -0.46945. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57084 0.00019 -0.00009 0.00060 0.00051 2.57135 r2 2.54853 0.00016 0.00015 -0.00084 -0.00070 2.54783 r3 2.54117 0.00029 0.00013 0.00099 0.00112 2.54229 r4 2.57563 -0.00025 0.00003 -0.00068 -0.00065 2.57498 r5 2.66029 -0.00027 0.00004 -0.00071 -0.00067 2.65962 r6 2.81342 -0.00028 -0.00042 0.00009 -0.00032 2.81309 r7 3.66295 -0.00020 0.00022 -0.00012 0.00010 3.66305 r8 3.55844 0.00010 0.00036 -0.00007 0.00028 3.55872 r9 3.54891 0.00012 0.00044 0.00039 0.00083 3.54974 r10 3.56137 -0.00008 -0.00042 0.00006 -0.00036 3.56101 r11 3.67924 0.00011 0.00086 0.00055 0.00141 3.68065 r12 3.54934 0.00010 0.00035 0.00002 0.00037 3.54970 r13 3.56175 0.00003 0.00009 0.00014 0.00022 3.56197 r14 3.55480 0.00011 0.00054 0.00019 0.00073 3.55553 r15 2.82401 0.00004 0.00002 -0.00004 -0.00003 2.82398 r16 2.01698 0.00022 0.00022 0.00003 0.00025 2.01723 r17 2.02136 -0.00016 -0.00004 -0.00020 -0.00023 2.02113 r18 2.01955 0.00012 0.00000 0.00020 0.00020 2.01974 r19 2.01993 0.00000 0.00007 0.00003 0.00010 2.02003 r20 2.06781 -0.00008 -0.00032 -0.00040 -0.00071 2.06710 r21 2.05615 -0.00003 -0.00002 0.00006 0.00004 2.05619 r22 2.05640 0.00000 -0.00006 -0.00008 -0.00014 2.05625 r23 2.05598 0.00005 0.00009 0.00003 0.00012 2.05610 r24 2.05694 -0.00003 -0.00009 -0.00005 -0.00014 2.05680 r25 2.05468 -0.00004 -0.00004 -0.00010 -0.00013 2.05455 r26 2.05345 0.00001 0.00004 0.00015 0.00019 2.05364 r27 2.05781 0.00001 -0.00002 -0.00004 -0.00007 2.05774 r28 2.05315 -0.00008 -0.00023 -0.00007 -0.00030 2.05285 r29 2.05376 0.00009 0.00019 0.00009 0.00029 2.05405 r30 2.05709 0.00001 -0.00005 0.00001 -0.00004 2.05704 r31 2.05085 -0.00013 -0.00015 -0.00021 -0.00036 2.05049 r32 2.05608 0.00007 0.00014 0.00010 0.00024 2.05632 r33 2.05635 0.00000 0.00003 0.00005 0.00008 2.05643 r34 2.05619 0.00000 -0.00002 -0.00003 -0.00005 2.05613 r35 2.05468 -0.00001 -0.00001 -0.00003 -0.00004 2.05464 r36 2.05617 0.00003 -0.00009 -0.00003 -0.00012 2.05605 r37 2.05416 -0.00021 -0.00030 -0.00017 -0.00048 2.05368 r38 2.05678 0.00002 0.00000 0.00001 0.00001 2.05678 r39 2.03664 0.00018 -0.00004 0.00030 0.00026 2.03691 r40 2.03910 -0.00014 0.00022 -0.00030 -0.00008 2.03902 r41 2.04027 -0.00007 -0.00022 0.00005 -0.00018 2.04009 a1 2.12141 0.00050 -0.00011 0.00004 -0.00007 2.12134 a2 2.08656 0.00174 0.00000 -0.00007 -0.00007 2.08649 a3 2.11907 0.00049 0.00014 0.00002 0.00016 2.11923 a4 2.10340 0.00045 -0.00002 0.00010 0.00008 2.10348 a5 2.13430 -0.00092 -0.00060 0.00035 -0.00025 2.13405 a6 1.97883 -0.00134 -0.00331 -0.00055 -0.00386 1.97496 a7 1.85286 0.00020 0.00095 0.00186 0.00282 1.85568 a8 1.90098 -0.00059 -0.00167 -0.00125 -0.00291 1.89806 a9 1.97618 -0.00121 -0.00207 -0.00129 -0.00336 1.97282 a10 1.94906 -0.00092 0.00169 -0.00275 -0.00105 1.94801 a11 1.88045 -0.00024 -0.00108 0.00043 -0.00065 1.87980 a12 1.88523 0.00013 -0.00015 -0.00028 -0.00043 1.88480 a13 1.95012 -0.00012 0.00050 0.00039 0.00089 1.95100 a14 2.08373 0.00208 0.00020 0.00342 0.00362 2.08736 a15 2.07634 0.00006 0.00003 -0.00044 -0.00041 2.07594 a16 2.12860 -0.00024 0.00000 -0.00065 -0.00065 2.12795 a17 2.03876 -0.00012 -0.00005 -0.00054 -0.00059 2.03817 a18 2.07620 -0.00007 0.00005 0.00018 0.00023 2.07643 a19 1.86381 0.00015 0.00062 0.00137 0.00199 1.86580 a20 1.93040 -0.00011 -0.00079 -0.00138 -0.00217 1.92823 a21 1.95434 0.00017 0.00134 0.00135 0.00269 1.95702 a22 1.95068 -0.00002 -0.00047 -0.00007 -0.00054 1.95015 a23 1.90563 -0.00001 0.00096 0.00038 0.00134 1.90697 a24 1.96140 0.00003 -0.00109 0.00022 -0.00087 1.96053 a25 1.96834 0.00008 0.00045 -0.00049 -0.00003 1.96831 a26 1.89121 0.00001 0.00108 0.00078 0.00186 1.89307 a27 1.98138 0.00013 -0.00009 -0.00009 -0.00018 1.98120 a28 1.96489 -0.00004 -0.00078 -0.00038 -0.00115 1.96373 a29 1.91078 0.00000 0.00057 0.00012 0.00069 1.91147 a30 1.97479 0.00008 -0.00011 0.00050 0.00038 1.97518 a31 1.95077 0.00003 -0.00031 -0.00062 -0.00093 1.94984 a32 1.91446 -0.00009 -0.00064 -0.00052 -0.00117 1.91330 a33 1.95331 0.00003 0.00050 0.00051 0.00101 1.95432 a34 1.96647 0.00003 0.00000 -0.00009 -0.00009 1.96638 a35 1.96292 0.00016 0.00008 0.00110 0.00118 1.96410 a36 1.96629 -0.00025 -0.00074 -0.00098 -0.00172 1.96457 a37 1.91052 0.00038 0.00143 0.00020 0.00163 1.91215 a38 1.89933 0.00006 0.00004 0.00037 0.00041 1.89975 a39 1.90310 -0.00008 0.00046 -0.00056 -0.00010 1.90300 a40 1.90548 0.00009 -0.00038 0.00015 -0.00024 1.90524 d1 0.00211 0.00061 -0.00025 -0.00012 -0.00037 0.00173 d2 -0.00109 0.00034 0.00069 0.00000 0.00069 -0.00040 d3 -0.00648 0.00098 -0.00012 0.00009 -0.00003 -0.00650 d4 3.12809 0.00072 0.00059 0.00264 0.00323 3.13132 d6 5.24700 -0.00034 0.00029 -0.00080 -0.00051 5.24649 d7 3.17796 0.00026 0.00146 -0.00044 0.00102 3.17899 d8 1.04552 0.00016 0.00076 0.00106 0.00182 1.04733 d10 2.56939 -0.00020 -0.00296 0.00456 0.00159 2.57099 d11 0.51629 -0.00024 -0.00310 0.00473 0.00164 0.51792 d12 4.69747 0.00111 -0.00117 0.00652 0.00535 4.70282 d13 3.12196 0.00019 0.00908 -0.00517 0.00391 3.12587 d14 3.14394 -0.00019 0.00122 -0.00090 0.00032 3.14426 d15 3.13799 0.00001 -0.00048 0.00042 -0.00005 3.13794 d16 3.14407 0.00002 0.00031 -0.00003 0.00027 3.14434 d17 3.14937 -0.00001 -0.00062 -0.00014 -0.00076 3.14861 d18 9.51661 0.00009 0.00276 0.00014 0.00290 9.51951 d19 3.14894 0.00006 -0.00719 0.00872 0.00153 3.15047 d20 1.06327 0.00017 -0.00753 0.00901 0.00148 1.06474 d21 5.23308 0.00000 -0.00833 0.00756 -0.00077 5.23231 d22 3.02031 -0.00014 -0.00678 -0.00809 -0.01487 3.00544 d23 0.94749 -0.00014 -0.00652 -0.00839 -0.01491 0.93258 d24 5.09542 0.00001 -0.00545 -0.00800 -0.01345 5.08196 d25 2.97648 -0.00010 0.00340 -0.00824 -0.00484 2.97164 d26 0.90784 -0.00015 0.00253 -0.00855 -0.00602 0.90182 d27 5.02866 0.00036 0.00422 -0.00751 -0.00329 5.02536 d28 3.25292 -0.00009 0.00954 -0.00759 0.00195 3.25487 d29 1.16653 -0.00014 0.00912 -0.00811 0.00101 1.16754 d30 5.32036 0.00005 0.00995 -0.00771 0.00224 5.32260 d31 3.03406 0.00002 0.00977 -0.00444 0.00532 3.03938 d32 0.96129 0.00004 0.00963 -0.00429 0.00534 0.96663 d33 5.11587 -0.00008 0.00888 -0.00469 0.00419 5.12006 d34 1.06070 0.00001 -0.00316 -0.00416 -0.00732 1.05338 d35 -1.07240 -0.00003 -0.00266 -0.00445 -0.00711 -1.07951 d36 3.13263 -0.00006 -0.00260 -0.00371 -0.00631 3.12632 d37 -3.38311 0.00013 0.09218 -0.06582 0.02636 -3.35675 d38 0.82077 -0.00029 0.08923 -0.06474 0.02450 0.84527 d39 -1.28987 0.00029 0.08939 -0.06308 0.02631 -1.26356 d5 11.46714 0.00097 0.00218 0.00414 0.00632 11.47346 d9 7.59218 -0.00807 0.00000 0.00000 0.00000 7.59218 Item Value Threshold Converged? Maximum Force 0.002075 0.002500 YES RMS Force 0.000406 0.001667 YES Maximum Displacement 0.026358 0.010000 NO RMS Displacement 0.005108 0.006667 YES Predicted change in Energy=-2.630720D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.360698( 1) 3 3 N 2 1.348255( 2) 1 121.544( 42) 4 4 C 3 1.345320( 3) 2 119.547( 43) 1 0.099( 82) 0 5 5 C 4 1.362620( 4) 3 121.423( 44) 2 -0.023( 83) 0 6 6 C 1 1.407408( 5) 2 120.520( 45) 3 -0.373( 84) 0 7 7 C 6 1.488626( 6) 1 122.272( 46) 2 179.411( 85) 0 8 8 Si 7 1.938404( 7) 6 113.157( 47) 1 657.381( 86) 0 9 9 C 8 1.883194( 8) 7 106.322( 48) 6 300.602( 87) 0 10 10 C 8 1.878440( 9) 7 108.751( 49) 6 182.143( 88) 0 11 11 C 8 1.884404( 10) 7 113.034( 50) 6 60.008( 89) 0 12 12 Si 7 1.947719( 11) 6 111.613( 51) 1 435.000( 90) 0 13 13 C 12 1.878423( 12) 7 107.705( 52) 6 147.307( 91) 0 14 14 C 12 1.884916( 13) 7 107.991( 53) 6 29.675( 92) 0 15 15 C 12 1.881506( 14) 7 111.784( 54) 6 269.452( 93) 0 16 16 C 3 1.494386( 15) 2 119.597( 55) 1 179.099( 94) 0 17 17 H 1 1.067470( 16) 2 118.942( 56) 3 180.153( 95) 0 18 18 H 2 1.069534( 17) 1 121.922( 57) 6 179.790( 96) 0 19 19 H 4 1.068802( 18) 3 116.779( 58) 2 180.157( 97) 0 20 20 H 5 1.068955( 19) 4 118.971( 59) 3 180.402( 98) 0 21 21 H 7 1.093861( 20) 6 106.903( 60) 1 545.428( 99) 0 22 22 H 9 1.088091( 21) 8 110.480( 61) 7 180.509(100) 0 23 23 H 9 1.088123( 22) 8 112.129( 62) 7 61.005(101) 0 24 24 H 9 1.088042( 23) 8 111.735( 63) 7 299.789(102) 0 25 25 H 10 1.088413( 24) 8 109.261( 64) 7 172.199(103) 0 26 26 H 10 1.087221( 25) 8 112.330( 65) 7 53.433(104) 0 27 27 H 10 1.086741( 26) 8 112.776( 66) 7 291.175(105) 0 28 28 H 11 1.088911( 27) 8 108.465( 67) 7 170.262(106) 0 29 29 H 11 1.086321( 28) 8 113.514( 68) 7 51.671(107) 0 30 30 H 11 1.086956( 29) 8 112.514( 69) 7 287.932(108) 0 31 31 H 13 1.088540( 30) 12 109.519( 70) 7 186.490(109) 0 32 32 H 13 1.085073( 31) 12 113.169( 71) 7 66.895(110) 0 33 33 H 13 1.088155( 32) 12 111.717( 72) 7 304.963(111) 0 34 34 H 14 1.088215( 33) 12 109.624( 73) 7 174.144(112) 0 35 35 H 14 1.088059( 34) 12 111.974( 74) 7 55.384(113) 0 36 36 H 14 1.087271( 35) 12 112.665( 75) 7 293.358(114) 0 37 37 H 15 1.088013( 36) 12 112.535( 76) 7 60.354(115) 0 38 38 H 15 1.086761( 37) 12 112.561( 77) 7 -61.851(116) 0 39 39 H 15 1.088403( 38) 12 109.558( 78) 7 179.125(117) 0 40 40 H 16 1.077885( 39) 3 108.847( 79) 2 -192.328(118) 0 41 41 H 16 1.079005( 40) 3 109.034( 80) 2 48.430(119) 0 42 42 H 16 1.079572( 41) 3 109.162( 81) 2 -72.397(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.360698 3 7 0 1.149040 0.000000 2.066034 4 6 0 2.326712 0.002029 1.415671 5 6 0 2.386467 0.003625 0.054363 6 6 0 1.212383 0.007886 -0.714747 7 6 0 1.258004 -0.004748 -2.202620 8 14 0 0.480706 -1.603436 -2.975547 9 6 0 1.468960 -3.054775 -2.294819 10 6 0 0.662055 -1.520709 -4.843382 11 6 0 -1.333601 -1.834654 -2.521886 12 14 0 0.791076 1.732442 -2.949450 13 6 0 1.776994 1.957383 -4.532434 14 6 0 1.306375 3.056295 -1.710584 15 6 0 -1.055504 1.876807 -3.280155 16 6 0 1.098355 0.020428 3.559420 17 1 0 -0.934147 0.002488 -0.516580 18 1 0 -0.907779 -0.002584 1.926236 19 1 0 3.209525 -0.000682 2.018144 20 1 0 3.343452 -0.001349 -0.421893 21 1 0 2.310265 -0.093946 -2.487793 22 1 0 1.091911 -3.993471 -2.695600 23 1 0 1.407117 -3.120123 -1.210422 24 1 0 2.520718 -2.988338 -2.565422 25 1 0 0.355634 -2.471141 -5.276310 26 1 0 1.689815 -1.344671 -5.151228 27 1 0 0.041282 -0.750101 -5.292614 28 1 0 -1.739486 -2.644964 -3.125527 29 1 0 -1.944743 -0.958466 -2.719103 30 1 0 -1.469254 -2.123542 -1.482841 31 1 0 1.626463 2.965486 -4.914518 32 1 0 1.485455 1.268545 -5.318495 33 1 0 2.844908 1.836091 -4.362347 34 1 0 1.152822 4.042410 -2.144417 35 1 0 2.359981 2.981506 -1.449448 36 1 0 0.727985 3.017184 -0.790750 37 1 0 -1.651153 1.760913 -2.377081 38 1 0 -1.406842 1.150105 -4.007833 39 1 0 -1.277762 2.863933 -3.681160 40 1 0 2.080717 -0.200313 3.944224 41 1 0 0.403748 -0.732533 3.898273 42 1 0 0.786121 0.999552 3.890028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360698 0.000000 3 N 2.364062 1.348255 0.000000 4 C 2.723549 2.327362 1.345320 0.000000 5 C 2.387089 2.720615 2.361791 1.362620 0.000000 6 C 1.407408 2.403623 2.781513 2.404256 1.403575 7 C 2.536559 3.778866 4.270047 3.772826 2.523385 8 Si 3.414083 4.648129 5.332468 5.026734 3.923636 9 C 4.093371 4.985208 5.333952 4.883393 3.964125 10 C 5.119494 6.421952 7.091525 6.653237 5.411570 11 C 3.391807 4.496543 5.529780 5.681166 4.884182 12 Si 3.510899 4.712169 5.318324 4.940323 3.815360 13 C 5.247096 6.458952 6.911256 6.285345 5.022682 14 C 3.738135 4.525520 4.860920 4.488107 3.687877 15 C 3.923762 5.116054 6.079815 6.083170 5.145384 16 C 3.725087 2.457881 1.494386 2.470801 3.734292 17 H 1.067470 2.096857 3.318067 3.790356 3.369340 18 H 2.129426 1.069534 2.061565 3.274542 3.788931 19 H 3.791300 3.276169 2.061042 1.068802 2.129290 20 H 3.369965 3.788971 3.317412 2.100098 1.068955 21 H 3.396360 4.489658 4.700491 3.904679 2.545169 22 H 4.940277 5.796001 6.214840 5.864410 5.021449 23 H 3.630464 4.280865 4.531770 4.182087 3.509503 24 H 4.676064 5.540631 5.679969 4.982874 3.979088 25 H 5.837162 7.091043 7.787557 7.401644 6.218105 26 H 5.585586 6.860670 7.361349 6.733752 5.422307 27 H 5.345664 6.695590 7.479270 7.126710 5.887119 28 H 4.448658 5.490706 6.503208 6.645526 5.843818 29 H 3.477672 4.620114 5.778208 6.021979 5.232314 30 H 2.977743 3.841074 4.894835 5.227694 4.664164 31 H 5.965901 7.128662 7.599351 7.024508 5.834381 32 H 5.665878 6.958979 7.500243 6.903678 5.592803 33 H 5.522210 6.649659 6.897193 6.084226 4.803689 34 H 4.718962 5.473199 5.836865 5.511526 4.761123 35 H 4.069372 4.728193 4.765960 4.133679 3.336154 36 H 3.202912 3.776518 4.176350 4.063912 3.542077 37 H 3.387866 4.449507 5.539239 5.770793 5.030145 38 H 4.400531 5.667722 6.689330 6.683705 5.674949 39 H 4.835879 5.937602 6.864526 6.867344 5.963394 40 H 4.463901 3.323269 2.106121 2.548535 3.907184 41 H 3.986998 2.671873 2.109304 3.225009 4.387339 42 H 4.092604 2.831007 2.111343 3.080732 4.273792 6 7 8 9 10 6 C 0.000000 7 C 1.488626 0.000000 8 Si 2.871049 1.938404 0.000000 9 C 3.455770 3.058703 1.883194 0.000000 10 C 4.436788 3.102727 1.878440 3.082146 0.000000 11 C 3.625291 3.188558 1.884404 3.065061 3.077425 12 Si 2.854031 1.947719 3.350387 4.879090 3.766512 13 C 4.323663 3.089877 4.096790 5.497593 3.665637 14 C 3.208322 3.100714 4.898464 6.141086 5.583774 15 C 3.900960 3.170749 3.816387 5.627104 4.115434 16 C 4.275706 5.764306 6.761968 6.623167 8.554095 17 H 2.155664 2.765558 3.259956 4.275969 4.856871 18 H 3.386737 4.662411 5.340233 5.725562 7.113143 19 H 3.384869 4.650085 5.912040 5.564054 7.475334 20 H 2.151117 2.742278 4.157300 4.042893 5.389611 21 H 2.087920 1.093861 2.421517 3.084078 3.209524 22 H 4.466447 4.022502 2.482783 1.088091 3.303376 23 H 3.173020 3.272958 2.504844 1.088123 4.038767 24 H 3.756873 3.260043 2.499561 1.088042 3.285980 25 H 5.261887 4.042888 2.462127 3.235647 1.088413 26 H 4.662587 3.267437 2.502498 3.336511 1.087221 27 H 4.785697 3.403532 2.508002 4.041851 1.086741 28 H 4.643597 4.099688 2.456934 3.339482 3.159489 29 H 3.862476 3.381408 2.522806 4.028386 3.409409 30 H 3.510574 3.527791 2.510185 3.187414 4.024813 31 H 5.153342 4.038866 5.093860 6.567432 4.589235 32 H 4.781038 3.373675 3.840208 5.275792 2.946805 33 H 4.394594 3.251365 4.398069 5.485295 4.032908 34 H 4.280758 4.048943 5.746137 7.105814 6.202705 35 H 3.270961 3.270984 5.184819 6.159973 5.888266 36 H 3.048982 3.377331 5.117089 6.299202 6.084458 37 H 3.746505 3.407520 4.027632 5.738704 4.711964 38 H 4.359980 3.419633 3.494344 5.374539 3.480190 39 H 4.812217 4.104329 4.852574 6.670646 4.933429 40 H 4.743771 6.204739 7.239614 6.888241 8.998781 41 H 4.741525 6.203251 6.929198 6.699394 8.780915 42 H 4.729593 6.192871 7.348805 7.426720 9.090629 11 12 13 14 15 11 C 0.000000 12 Si 4.173876 0.000000 13 C 5.300721 1.878423 0.000000 14 C 5.616855 1.884916 3.064626 0.000000 15 C 3.798322 1.881506 3.098022 3.071354 0.000000 16 C 6.807204 6.737270 8.348081 6.085450 7.407094 17 H 2.748800 3.447897 5.224843 3.971313 3.341428 18 H 4.829451 5.446902 7.263876 5.242679 5.537187 19 H 6.679469 5.790475 6.985430 5.183676 7.056019 20 H 5.444795 3.988633 4.815285 3.893532 5.572068 21 H 4.038438 2.420074 2.944976 3.396450 3.979962 22 H 3.251734 5.739427 6.265457 7.121478 6.277997 23 H 3.299076 5.191446 6.078950 6.197455 5.942861 24 H 4.023513 5.042312 5.374236 6.224385 6.080283 25 H 3.293248 4.824314 4.710143 6.646117 4.988046 26 H 4.036653 3.888983 3.360664 5.599425 4.627700 27 H 3.277726 3.495087 3.304700 5.377737 3.486198 28 H 1.088911 5.059292 5.960420 6.616924 4.575822 29 H 1.086321 3.844315 5.063761 5.263571 3.023954 30 H 1.086956 4.704110 6.040869 5.881046 4.405033 31 H 6.126010 2.465717 1.088540 3.221164 3.324050 32 H 5.039637 2.511919 1.085073 4.030526 3.313802 33 H 5.858464 2.495044 1.088155 3.299671 4.047964 34 H 6.392547 2.472830 3.231030 1.088215 3.294911 35 H 6.163446 2.504322 3.300532 1.088059 4.029564 36 H 5.548630 2.512872 4.027877 1.087271 3.267786 37 H 3.612465 2.508566 4.054176 3.296848 1.088013 38 H 3.334994 2.508015 3.326217 4.033914 1.086761 39 H 4.839809 2.468959 3.298187 3.255447 1.088403 40 H 7.492610 7.274713 8.752236 6.571298 8.145057 41 H 6.741772 7.288171 8.955349 6.828560 7.776111 42 H 7.323837 6.878634 8.534467 5.988965 7.454708 16 17 18 19 20 16 C 0.000000 17 H 4.554686 0.000000 18 H 2.586966 2.442964 0.000000 19 H 2.614004 4.857453 4.118329 0.000000 20 H 4.570753 4.278648 4.856611 2.443709 0.000000 21 H 6.168517 3.797524 5.463315 4.595741 2.311708 22 H 7.432140 4.982040 6.425520 6.530393 5.116270 23 H 5.719248 3.964042 4.991635 4.837688 3.754720 24 H 6.970615 5.007882 6.390955 5.514491 3.767454 25 H 9.210303 5.517010 7.717944 8.213216 6.212270 26 H 8.836782 5.493630 7.657623 7.450887 5.187065 27 H 8.948164 4.932378 7.319242 8.002911 5.932022 28 H 7.736031 3.803179 5.761442 7.611982 6.335187 29 H 7.045462 2.606884 4.854707 7.065786 5.844506 30 H 6.050919 2.395830 4.054075 6.217266 5.365767 31 H 8.986651 5.888798 7.875769 7.704935 5.651003 32 H 8.973573 5.524107 7.734951 7.642618 5.389016 33 H 8.312729 5.695022 7.550474 6.649612 4.376289 34 H 6.979474 4.829727 6.097399 6.156584 4.911001 35 H 5.953859 4.538290 5.565815 4.651813 3.304619 36 H 5.295442 3.453440 4.379125 4.812010 4.011017 37 H 6.769869 2.658500 4.709678 6.785824 5.645742 38 H 8.050808 3.705309 6.065553 7.677731 6.062187 39 H 8.133723 4.280246 6.308463 7.798963 6.339422 40 H 1.077885 5.387885 3.611437 2.241393 4.549402 41 H 1.079005 4.671311 2.478277 3.455847 5.276393 42 H 1.079572 4.834424 2.780297 3.221382 5.112181 21 22 23 24 25 21 H 0.000000 22 H 4.090704 0.000000 23 H 3.406625 1.751526 0.000000 24 H 2.903071 1.751778 1.758834 0.000000 25 H 4.153007 3.085394 4.249498 3.507706 0.000000 26 H 3.007184 3.661112 4.331524 3.174655 1.750606 27 H 3.666858 4.285761 4.913940 4.312179 1.749589 28 H 4.828547 3.165457 3.714096 4.310564 3.007592 29 H 4.348102 4.293375 4.264252 4.907580 3.757556 30 H 4.406127 3.395142 3.056288 4.223711 4.223914 31 H 3.964429 7.323688 7.127627 6.462659 5.594892 32 H 3.248009 5.892645 6.011888 5.174189 3.906857 33 H 2.743144 6.311484 6.046976 5.158406 5.058069 34 H 4.308947 8.054992 7.227647 7.174943 7.271218 35 H 3.246389 7.198000 6.180207 6.075383 6.956555 36 H 3.881069 7.273938 6.189013 6.513804 7.097929 37 H 4.375567 6.382694 5.876957 6.324189 5.508448 38 H 4.204173 5.867035 5.829127 5.884980 4.222414 39 H 4.800740 7.321930 7.008712 7.065578 5.803059 40 H 6.436991 7.710580 5.962332 7.095222 9.651467 41 H 6.695106 7.388264 5.727661 7.165861 9.337989 42 H 6.647959 8.270083 6.585738 7.783632 9.810850 26 27 28 29 30 26 H 0.000000 27 H 1.758171 0.000000 28 H 4.189789 3.384953 0.000000 29 H 4.390262 3.257402 1.746879 0.000000 30 H 4.903410 4.322318 1.744512 1.764040 0.000000 31 H 4.317116 4.057258 6.782864 5.742017 6.874451 32 H 2.626526 2.482185 5.524935 4.845892 5.911751 33 H 3.474740 3.926081 6.528877 5.783646 6.525507 34 H 6.192731 5.840790 7.351802 5.910493 6.732899 35 H 5.733072 5.837054 7.160449 5.972107 6.381668 36 H 6.242168 5.910226 6.602992 5.164089 5.633286 37 H 5.338784 4.203553 4.469868 2.756482 3.990206 38 H 4.137698 2.712657 3.910455 2.529078 4.134761 39 H 5.355367 4.171079 5.556065 3.997643 5.453823 40 H 9.175490 9.475270 8.399502 7.821704 6.764181 41 H 9.160904 9.198049 7.588452 7.025391 5.865103 42 H 9.383835 9.377472 8.299349 7.414315 6.611214 31 32 33 34 35 31 H 0.000000 32 H 1.750053 0.000000 33 H 1.750724 1.756257 0.000000 34 H 3.009578 4.228444 3.556714 0.000000 35 H 3.541895 4.320713 3.167351 1.750923 0.000000 36 H 4.220829 4.912430 4.316555 1.750425 1.760274 37 H 4.316521 4.328123 4.915435 3.622380 4.294130 38 H 3.649470 3.177617 4.321301 4.288313 4.907986 39 H 3.156898 3.586292 4.303125 3.107753 4.269372 40 H 9.418383 9.397331 8.586620 7.478852 6.268465 41 H 9.635126 9.493324 8.988600 7.737913 6.798460 42 H 9.060413 9.238956 8.546349 6.768159 5.908906 36 37 38 39 40 36 H 0.000000 37 H 3.123294 0.000000 38 H 4.288717 1.758444 0.000000 39 H 3.521502 1.748341 1.749452 0.000000 40 H 5.882359 7.598168 8.787600 8.877807 0.000000 41 H 6.012691 7.058326 8.326409 8.556275 1.759998 42 H 5.097440 6.767321 8.198046 8.065880 1.765953 41 42 41 H 0.000000 42 H 1.773809 0.000000 Interatomic angles: C1-C2-N3=121.5436 C2-N3-C4=119.5469 N3-C4-C5=121.4229 C2-C1-C6=120.5205 C1-C6-C7=122.2722 C6-C7-Si8=113.157 C7-Si8-C9=106.3225 C7-Si8-C10=108.7511 C9-Si8-C10=110.0422 C7-Si8-C11=113.0344 C9-Si8-C11=108.8849 C10-Si8-C11=109.7393 C6-C7-Si12=111.6125 Si8-C7-Si12=119.1155 C7-Si12-C13=107.7047 C7-Si12-C14=107.9912 C13-Si12-C14=109.0436 C7-Si12-C15=111.7841 C13-Si12-C15=110.9659 C14-Si12-C15=109.2651 C2-N3-C16=119.5967 C4-N3-C16=120.8487 C2-C1-H17=118.9424 C6-C1-H17=120.535 C1-C2-H18=121.9224 N3-C2-H18=116.5337 N3-C4-H19=116.7788 C5-C4-H19=121.7981 C4-C5-H20=118.9705 C6-C7-H21=106.9026 Si8-C7-H21=102.3886 Si12-C7-H21=101.7347 Si8-C9-H22=110.4797 Si8-C9-H23=112.1292 H22-C9-H23=107.1916 Si8-C9-H24=111.7351 H22-C9-H24=107.2198 H23-C9-H24=107.846 Si8-C10-H25=109.2614 Si8-C10-H26=112.3303 H25-C10-H26=107.1513 Si8-C10-H27=112.7757 H25-C10-H27=107.0954 H26-C10-H27=107.9461 Si8-C11-H28=108.4652 Si8-C11-H29=113.5144 H28-C11-H29=106.8498 Si8-C11-H30=112.5137 H28-C11-H30=106.596 H29-C11-H30=108.5238 Si12-C13-H31=109.5189 Si12-C13-H32=113.1694 H31-C13-H32=107.2466 Si12-C13-H33=111.7174 H31-C13-H33=107.0861 H32-C13-H33=107.8278 Si12-C14-H34=109.624 Si12-C14-H35=111.9742 H34-C14-H35=107.1338 Si12-C14-H36=112.6651 H34-C14-H36=107.1459 H35-C14-H36=108.0354 Si12-C15-H37=112.5346 Si12-C15-H38=112.5613 H37-C15-H38=107.9117 Si12-C15-H39=109.5581 H37-C15-H39=106.8951 H38-C15-H39=107.0825 N3-C16-H40=108.8474 N3-C16-H41=109.0338 H40-C16-H41=109.3706 N3-C16-H42=109.1621 H40-C16-H42=109.8768 H41-C16-H42=110.5206 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.403669 -0.146809 0.951595 2 6 0 2.755446 -0.156104 1.106878 3 7 0 3.587317 -0.029033 0.053486 4 6 0 3.075634 0.112600 -1.182640 5 6 0 1.730062 0.130344 -1.396776 6 6 0 0.831949 0.005067 -0.325458 7 6 0 -0.640881 0.007918 -0.541725 8 14 0 -1.487303 -1.664106 -0.046429 9 6 0 -0.689005 -2.997035 -1.110591 10 6 0 -3.322717 -1.548352 -0.429045 11 6 0 -1.242245 -2.105139 1.769174 12 14 0 -1.447158 1.685093 0.033262 13 6 0 -2.908653 2.032521 -1.094478 14 6 0 -0.166011 3.050849 -0.181870 15 6 0 -1.987394 1.618805 1.834321 16 6 0 5.064997 -0.024760 0.276273 17 1 0 0.783830 -0.248032 1.814755 18 1 0 3.213672 -0.266731 2.066926 19 1 0 3.774944 0.207123 -1.985366 20 1 0 1.366197 0.238502 -2.396060 21 1 0 -0.803505 0.042040 -1.622891 22 1 0 -1.124229 -3.970045 -0.892023 23 1 0 0.381638 -3.076456 -0.933315 24 1 0 -0.838200 -2.808467 -2.171731 25 1 0 -3.781741 -2.524695 -0.285190 26 1 0 -3.512348 -1.253411 -1.458171 27 1 0 -3.844763 -0.851041 0.220747 28 1 0 -1.883107 -2.952539 2.007788 29 1 0 -1.513499 -1.303564 2.450344 30 1 0 -0.223660 -2.414780 1.988448 31 1 0 -3.311824 3.019269 -0.873796 32 1 0 -3.718459 1.320158 -0.975573 33 1 0 -2.617010 2.033449 -2.142822 34 1 0 -0.620796 4.015761 0.033363 35 1 0 0.214155 3.095707 -1.200366 36 1 0 0.682019 2.939324 0.489371 37 1 0 -1.157497 1.429140 2.511868 38 1 0 -2.745786 0.861567 2.014552 39 1 0 -2.417416 2.576611 2.121216 40 1 0 5.560815 -0.133908 -0.674562 41 1 0 5.327127 -0.854771 0.913941 42 1 0 5.351571 0.909772 0.734530 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5560611 0.3054204 0.2446763 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1426.4379789739 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.68021887 A.U. after 10 cycles Convg = 0.6295D-08 -V/T = 2.0050 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000082693 0.003471668 -0.000040512 2 6 0.000019082 0.000044165 0.000005370 3 7 0.000032974 -0.000113617 -0.000006515 4 6 -0.000009120 0.000007918 -0.000012323 5 6 0.000002203 0.000018175 0.000035195 6 6 -0.001020650 -0.005264363 0.000007852 7 6 0.003272792 0.002456790 -0.000091549 8 14 -0.000080455 0.000101983 0.000033077 9 6 0.000000408 0.000013646 -0.000055533 10 6 -0.000028550 -0.000019768 0.000018751 11 6 -0.000036379 -0.000084120 -0.000008365 12 14 -0.002133360 -0.000557089 0.000122434 13 6 -0.000070855 -0.000010970 -0.000004436 14 6 0.000072994 0.000008349 -0.000020030 15 6 0.000040570 0.000037590 -0.000009546 16 6 -0.000000286 0.000007958 0.000017501 17 1 0.000032960 -0.000010852 0.000009634 18 1 0.000007192 0.000003121 -0.000016141 19 1 -0.000006457 -0.000004799 -0.000022155 20 1 -0.000032767 0.000016790 0.000023978 21 1 0.000025782 -0.000044808 -0.000020860 22 1 0.000017471 -0.000013852 -0.000010827 23 1 -0.000034426 -0.000012923 -0.000006915 24 1 0.000000821 0.000037673 0.000042357 25 1 -0.000005387 -0.000006111 -0.000010683 26 1 0.000036469 0.000015497 0.000010915 27 1 -0.000000076 -0.000014639 0.000008480 28 1 0.000012330 -0.000008515 0.000000186 29 1 0.000007777 -0.000026612 -0.000022833 30 1 -0.000020154 -0.000055886 -0.000067836 31 1 -0.000027690 -0.000015344 -0.000013133 32 1 -0.000000814 -0.000053582 -0.000009528 33 1 -0.000008638 0.000034338 0.000012760 34 1 0.000015272 -0.000000774 -0.000003533 35 1 0.000000302 0.000012275 0.000019642 36 1 -0.000009700 0.000017304 -0.000025789 37 1 0.000032668 -0.000028015 0.000047844 38 1 -0.000003722 -0.000020223 0.000006851 39 1 0.000008262 0.000014048 0.000019165 40 1 -0.000027143 0.000029379 -0.000018623 41 1 0.000019718 0.000024174 0.000000883 42 1 -0.000018725 -0.000005979 0.000054789 ------------------------------------------------------------------- Cartesian Forces: Max 0.005264363 RMS 0.000704607 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000062( 1) 3 N 2 0.000004( 2) 1 0.000141( 42) 4 C 3 -0.000052( 3) 2 -0.000089( 43) 1 0.000192( 82) 0 5 C 4 -0.000060( 4) 3 -0.000058( 44) 2 0.000076( 83) 0 6 C 1 0.000051( 5) 2 0.000211( 45) 3 0.000160( 84) 0 7 C 6 0.000057( 6) 1 -0.000100( 46) 2 0.000062( 85) 0 8 Si 7 0.000141( 7) 6 0.000666( 47) 1 -0.000463( 86) 0 9 C 8 -0.000038( 8) 7 -0.000027( 48) 6 0.000023( 87) 0 10 C 8 -0.000028( 9) 7 0.000025( 49) 6 0.000058( 88) 0 11 C 8 0.000033( 10) 7 0.000832( 50) 6 0.000023( 89) 0 12 Si 7 -0.000056( 11) 6 -0.000532( 51) 1 -0.007313( 90) 0 13 C 12 -0.000050( 12) 7 0.000008( 52) 6 0.000316( 91) 0 14 C 12 0.000028( 13) 7 0.000098( 53) 6 0.000223( 92) 0 15 C 12 -0.000087( 14) 7 -0.000091( 54) 6 0.000252( 93) 0 16 C 3 0.000056( 15) 2 -0.000022( 55) 1 -0.000030( 94) 0 17 H 1 -0.000034( 16) 2 0.000015( 56) 3 -0.000019( 95) 0 18 H 2 -0.000015( 17) 1 -0.000020( 57) 6 -0.000005( 96) 0 19 H 4 -0.000018( 18) 3 0.000030( 58) 2 0.000009( 97) 0 20 H 5 -0.000040( 19) 4 -0.000014( 59) 3 -0.000029( 98) 0 21 H 7 0.000034( 20) 6 0.000026( 60) 1 0.000084( 99) 0 22 H 9 0.000010( 21) 8 0.000027( 61) 7 0.000035( 100) 0 23 H 9 -0.000004( 22) 8 -0.000020( 62) 7 0.000068( 101) 0 24 H 9 -0.000007( 23) 8 -0.000023( 63) 7 0.000105( 102) 0 25 H 10 0.000011( 24) 8 0.000013( 64) 7 0.000007( 103) 0 26 H 10 0.000034( 25) 8 -0.000043( 65) 7 -0.000019( 104) 0 27 H 10 -0.000014( 26) 8 -0.000008( 66) 7 -0.000017( 105) 0 28 H 11 0.000002( 27) 8 -0.000025( 67) 7 0.000017( 106) 0 29 H 11 -0.000022( 28) 8 -0.000002( 68) 7 0.000054( 107) 0 30 H 11 -0.000047( 29) 8 0.000063( 69) 7 -0.000134( 108) 0 31 H 13 -0.000006( 30) 12 -0.000007( 70) 7 -0.000065( 109) 0 32 H 13 0.000041( 31) 12 -0.000033( 71) 7 -0.000060( 110) 0 33 H 13 -0.000010( 32) 12 -0.000016( 72) 7 -0.000067( 111) 0 34 H 14 -0.000001( 33) 12 0.000004( 73) 7 -0.000030( 112) 0 35 H 14 0.000004( 34) 12 0.000044( 74) 7 -0.000014( 113) 0 36 H 14 -0.000017( 35) 12 -0.000002( 75) 7 -0.000052( 114) 0 37 H 15 0.000025( 36) 12 -0.000116( 76) 7 -0.000035( 115) 0 38 H 15 0.000010( 37) 12 -0.000007( 77) 7 0.000036( 116) 0 39 H 15 0.000004( 38) 12 -0.000026( 78) 7 -0.000042( 117) 0 40 H 16 -0.000037( 39) 3 -0.000011( 79) 2 0.000044( 118) 0 41 H 16 -0.000029( 40) 3 0.000022( 80) 2 -0.000003( 119) 0 42 H 16 0.000017( 41) 3 0.000108( 81) 2 0.000035( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.007312596 RMS 0.000681215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 7 out of a maximum of 130 on scan point 25 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 3 4 5 6 7 Trust test= 8.48D-01 RLast= 5.60D-02 DXMaxT set to 1.70D-01 Eigenvalues --- -0.00007 0.00265 0.00449 0.00546 0.00685 Eigenvalues --- 0.00825 0.01575 0.02946 0.03636 0.04210 Eigenvalues --- 0.05420 0.07231 0.07905 0.07999 0.08150 Eigenvalues --- 0.08237 0.08306 0.08410 0.08891 0.09076 Eigenvalues --- 0.09126 0.09233 0.09540 0.09983 0.10105 Eigenvalues --- 0.10703 0.11729 0.13002 0.13556 0.16243 Eigenvalues --- 0.17424 0.17803 0.18325 0.18554 0.18758 Eigenvalues --- 0.18973 0.19572 0.19926 0.20044 0.20269 Eigenvalues --- 0.20689 0.21822 0.22024 0.22958 0.23254 Eigenvalues --- 0.24466 0.24813 0.26822 0.28411 0.29505 Eigenvalues --- 0.29963 0.30220 0.30425 0.30753 0.31262 Eigenvalues --- 0.31688 0.31782 0.32090 0.32501 0.32733 Eigenvalues --- 0.33203 0.33336 0.33447 0.33736 0.33927 Eigenvalues --- 0.34148 0.34217 0.34829 0.35123 0.35193 Eigenvalues --- 0.35681 0.36392 0.36553 0.37459 0.37619 Eigenvalues --- 0.38194 0.38396 0.38414 0.38428 0.38471 Eigenvalues --- 0.38508 0.38529 0.38572 0.38627 0.38643 Eigenvalues --- 0.38704 0.38879 0.39141 0.39290 0.39423 Eigenvalues --- 0.39602 0.39914 0.40221 0.40627 0.40821 Eigenvalues --- 0.41177 0.41257 0.41308 0.41324 0.41609 Eigenvalues --- 0.43451 0.44865 0.47050 0.47284 0.49142 Eigenvalues --- 0.51179 0.51789 0.54066 0.56293 0.58169 Eigenvalues --- 0.61627 0.68745 0.74298 0.78177 0.83991 Eigenvalues --- 1.15573 2.15742 3.50403 24.157771000.00000 RFO step: Lambda=-9.15619942D-05. Quartic linear search produced a step of -0.07688. Maximum step size ( 0.170) exceeded in Quadratic search. -- Step size scaled by 0.088 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57135 0.00006 -0.00004 -0.00025 -0.00029 2.57105 r2 2.54783 0.00000 0.00005 0.00043 0.00049 2.54832 r3 2.54229 -0.00005 -0.00009 -0.00054 -0.00062 2.54166 r4 2.57498 -0.00006 0.00005 0.00036 0.00041 2.57539 r5 2.65962 0.00005 0.00005 0.00031 0.00036 2.65997 r6 2.81309 0.00006 0.00002 0.00011 0.00013 2.81323 r7 3.66305 0.00014 -0.00001 0.00018 0.00017 3.66323 r8 3.55872 -0.00004 -0.00002 0.00005 0.00003 3.55875 r9 3.54974 -0.00003 -0.00006 -0.00047 -0.00053 3.54920 r10 3.56101 0.00003 0.00003 0.00001 0.00003 3.56104 r11 3.68065 -0.00006 -0.00011 -0.00071 -0.00081 3.67984 r12 3.54970 -0.00005 -0.00003 -0.00014 -0.00017 3.54954 r13 3.56197 0.00003 -0.00002 -0.00008 -0.00009 3.56188 r14 3.55553 -0.00009 -0.00006 -0.00035 -0.00041 3.55512 r15 2.82398 0.00006 0.00000 0.00017 0.00017 2.82415 r16 2.01723 -0.00003 -0.00002 -0.00012 -0.00014 2.01708 r17 2.02113 -0.00001 0.00002 0.00005 0.00007 2.02120 r18 2.01974 -0.00002 -0.00002 -0.00015 -0.00017 2.01958 r19 2.02003 -0.00004 -0.00001 -0.00005 -0.00005 2.01998 r20 2.06710 0.00003 0.00005 0.00041 0.00047 2.06756 r21 2.05619 0.00001 0.00000 -0.00005 -0.00005 2.05614 r22 2.05625 0.00000 0.00001 0.00009 0.00010 2.05636 r23 2.05610 -0.00001 -0.00001 -0.00005 -0.00005 2.05605 r24 2.05680 0.00001 0.00001 0.00005 0.00006 2.05686 r25 2.05455 0.00003 0.00001 0.00006 0.00007 2.05462 r26 2.05364 -0.00001 -0.00001 -0.00006 -0.00008 2.05357 r27 2.05774 0.00000 0.00001 0.00006 0.00006 2.05781 r28 2.05285 -0.00002 0.00002 0.00004 0.00006 2.05291 r29 2.05405 -0.00005 -0.00002 -0.00009 -0.00011 2.05394 r30 2.05704 -0.00001 0.00000 0.00001 0.00001 2.05705 r31 2.05049 0.00004 0.00003 0.00018 0.00021 2.05070 r32 2.05632 -0.00001 -0.00002 -0.00013 -0.00014 2.05617 r33 2.05643 0.00000 -0.00001 -0.00005 -0.00006 2.05637 r34 2.05613 0.00000 0.00000 0.00003 0.00004 2.05617 r35 2.05464 -0.00002 0.00000 0.00002 0.00002 2.05466 r36 2.05605 0.00002 0.00001 0.00001 0.00002 2.05607 r37 2.05368 0.00001 0.00004 0.00030 0.00033 2.05402 r38 2.05678 0.00000 0.00000 0.00000 0.00000 2.05678 r39 2.03691 -0.00004 -0.00002 -0.00028 -0.00030 2.03661 r40 2.03902 -0.00003 0.00001 0.00024 0.00025 2.03927 r41 2.04009 0.00002 0.00001 -0.00014 -0.00013 2.03997 a1 2.12134 0.00014 0.00001 0.00008 0.00008 2.12142 a2 2.08649 -0.00009 0.00001 -0.00009 -0.00008 2.08640 a3 2.11923 -0.00006 -0.00001 0.00001 -0.00001 2.11922 a4 2.10348 0.00021 -0.00001 -0.00005 -0.00005 2.10343 a5 2.13405 -0.00010 0.00002 0.00011 0.00013 2.13418 a6 1.97496 0.00067 0.00030 0.00144 0.00173 1.97670 a7 1.85568 -0.00003 -0.00022 -0.00201 -0.00222 1.85345 a8 1.89806 0.00003 0.00022 0.00121 0.00144 1.89950 a9 1.97282 0.00083 0.00026 0.00235 0.00261 1.97543 a10 1.94801 -0.00053 0.00008 0.00104 0.00112 1.94913 a11 1.87980 0.00001 0.00005 0.00076 0.00081 1.88061 a12 1.88480 0.00010 0.00003 0.00003 0.00006 1.88486 a13 1.95100 -0.00009 -0.00007 -0.00102 -0.00109 1.94991 a14 2.08736 -0.00002 -0.00028 -0.00171 -0.00199 2.08537 a15 2.07594 0.00002 0.00003 0.00025 0.00028 2.07621 a16 2.12795 -0.00002 0.00005 0.00017 0.00022 2.12816 a17 2.03817 0.00003 0.00005 0.00040 0.00044 2.03862 a18 2.07643 -0.00001 -0.00002 -0.00013 -0.00015 2.07628 a19 1.86580 0.00003 -0.00015 -0.00109 -0.00124 1.86456 a20 1.92823 0.00003 0.00017 0.00133 0.00149 1.92973 a21 1.95702 -0.00002 -0.00021 -0.00155 -0.00176 1.95527 a22 1.95015 -0.00002 0.00004 0.00030 0.00034 1.95048 a23 1.90697 0.00001 -0.00010 -0.00042 -0.00052 1.90645 a24 1.96053 -0.00004 0.00007 0.00032 0.00038 1.96092 a25 1.96831 -0.00001 0.00000 -0.00012 -0.00012 1.96819 a26 1.89307 -0.00002 -0.00014 -0.00114 -0.00128 1.89180 a27 1.98120 0.00000 0.00001 0.00042 0.00043 1.98163 a28 1.96373 0.00006 0.00009 0.00036 0.00045 1.96418 a29 1.91147 -0.00001 -0.00005 -0.00050 -0.00055 1.91092 a30 1.97518 -0.00003 -0.00003 -0.00042 -0.00045 1.97472 a31 1.94984 -0.00002 0.00007 0.00087 0.00094 1.95078 a32 1.91330 0.00000 0.00009 0.00056 0.00065 1.91394 a33 1.95432 0.00004 -0.00008 -0.00043 -0.00051 1.95381 a34 1.96638 0.00000 0.00001 0.00004 0.00005 1.96643 a35 1.96410 -0.00012 -0.00009 -0.00078 -0.00087 1.96322 a36 1.96457 -0.00001 0.00013 0.00070 0.00084 1.96540 a37 1.91215 -0.00003 -0.00013 -0.00047 -0.00059 1.91156 a38 1.89975 -0.00001 -0.00003 -0.00035 -0.00038 1.89936 a39 1.90300 0.00002 0.00001 0.00070 0.00071 1.90371 a40 1.90524 0.00011 0.00002 -0.00005 -0.00003 1.90521 d1 0.00173 0.00019 0.00003 0.00026 0.00029 0.00202 d2 -0.00040 0.00008 -0.00005 -0.00010 -0.00016 -0.00056 d3 -0.00650 0.00016 0.00000 -0.00012 -0.00012 -0.00662 d4 3.13132 0.00006 -0.00025 -0.00165 -0.00190 3.12942 d6 5.24649 0.00002 0.00004 0.00132 0.00136 5.24785 d7 3.17899 0.00006 -0.00008 0.00094 0.00086 3.17985 d8 1.04733 0.00002 -0.00014 -0.00064 -0.00078 1.04656 d10 2.57099 0.00032 -0.00012 0.00160 0.00148 2.57246 d11 0.51792 0.00022 -0.00013 0.00121 0.00109 0.51901 d12 4.70282 0.00025 -0.00041 -0.00074 -0.00115 4.70167 d13 3.12587 -0.00003 -0.00030 0.00790 0.00760 3.13347 d14 3.14426 -0.00002 -0.00002 0.00070 0.00067 3.14493 d15 3.13794 -0.00001 0.00000 -0.00037 -0.00037 3.13757 d16 3.14434 0.00001 -0.00002 -0.00027 -0.00029 3.14405 d17 3.14861 -0.00003 0.00006 -0.00045 -0.00039 3.14822 d18 9.51951 0.00008 -0.00022 -0.00055 -0.00077 9.51874 d19 3.15047 0.00004 -0.00012 -0.00449 -0.00460 3.14587 d20 1.06474 0.00007 -0.00011 -0.00446 -0.00457 1.06017 d21 5.23231 0.00011 0.00006 -0.00313 -0.00307 5.22924 d22 3.00544 0.00001 0.00114 0.00018 0.00132 3.00676 d23 0.93258 -0.00002 0.00115 0.00005 0.00120 0.93377 d24 5.08196 -0.00002 0.00103 -0.00039 0.00064 5.08261 d25 2.97164 0.00002 0.00037 0.00623 0.00660 2.97824 d26 0.90182 0.00005 0.00046 0.00662 0.00708 0.90891 d27 5.02536 -0.00013 0.00025 0.00515 0.00540 5.03077 d28 3.25487 -0.00007 -0.00015 0.00899 0.00884 3.26371 d29 1.16754 -0.00006 -0.00008 0.00975 0.00967 1.17721 d30 5.32260 -0.00007 -0.00017 0.00899 0.00882 5.33142 d31 3.03938 -0.00003 -0.00041 0.00365 0.00324 3.04262 d32 0.96663 -0.00001 -0.00041 0.00351 0.00310 0.96973 d33 5.12006 -0.00005 -0.00032 0.00395 0.00362 5.12369 d34 1.05338 -0.00004 0.00056 -0.00102 -0.00046 1.05292 d35 -1.07951 0.00004 0.00055 -0.00078 -0.00024 -1.07975 d36 3.12632 -0.00004 0.00048 -0.00127 -0.00078 3.12554 d37 -3.35675 0.00004 -0.00203 0.09952 0.09750 -3.25925 d38 0.84527 0.00000 -0.00188 0.09704 0.09516 0.94043 d39 -1.26356 0.00003 -0.00202 0.09620 0.09418 -1.16938 d5 11.47346 -0.00046 -0.00049 -0.00385 -0.00434 11.46912 d9 7.59218 -0.00731 0.00000 0.00000 0.00000 7.59218 Item Value Threshold Converged? Maximum Force 0.000832 0.002500 YES RMS Force 0.000136 0.001667 YES Maximum Displacement 0.097496 0.010000 NO RMS Displacement 0.015282 0.006667 NO Predicted change in Energy=-1.044755D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.360542( 1) 3 3 N 2 1.348513( 2) 1 121.548( 42) 4 4 C 3 1.344991( 3) 2 119.542( 43) 1 0.116( 82) 0 5 5 C 4 1.362836( 4) 3 121.423( 44) 2 -0.032( 83) 0 6 6 C 1 1.407598( 5) 2 120.517( 45) 3 -0.379( 84) 0 7 7 C 6 1.488695( 6) 1 122.280( 46) 2 179.303( 85) 0 8 8 Si 7 1.938496( 7) 6 113.256( 47) 1 657.132( 86) 0 9 9 C 8 1.883208( 8) 7 106.195( 48) 6 300.680( 87) 0 10 10 C 8 1.878158( 9) 7 108.833( 49) 6 182.192( 88) 0 11 11 C 8 1.884422( 10) 7 113.184( 50) 6 59.963( 89) 0 12 12 Si 7 1.947287( 11) 6 111.677( 51) 1 435.000( 90) 0 13 13 C 12 1.878333( 12) 7 107.751( 52) 6 147.391( 91) 0 14 14 C 12 1.884867( 13) 7 107.995( 53) 6 29.737( 92) 0 15 15 C 12 1.881291( 14) 7 111.722( 54) 6 269.386( 93) 0 16 16 C 3 1.494477( 15) 2 119.483( 55) 1 179.535( 94) 0 17 17 H 1 1.067394( 16) 2 118.958( 56) 3 180.191( 95) 0 18 18 H 2 1.069571( 17) 1 121.935( 57) 6 179.770( 96) 0 19 19 H 4 1.068714( 18) 3 116.804( 58) 2 180.141( 97) 0 20 20 H 5 1.068926( 19) 4 118.962( 59) 3 180.380( 98) 0 21 21 H 7 1.094107( 20) 6 106.831( 60) 1 545.384( 99) 0 22 22 H 9 1.088062( 21) 8 110.565( 61) 7 180.245(100) 0 23 23 H 9 1.088178( 22) 8 112.029( 62) 7 60.743(101) 0 24 24 H 9 1.088013( 23) 8 111.754( 63) 7 299.613(102) 0 25 25 H 10 1.088443( 24) 8 109.231( 64) 7 172.275(103) 0 26 26 H 10 1.087261( 25) 8 112.352( 65) 7 53.501(104) 0 27 27 H 10 1.086700( 26) 8 112.769( 66) 7 291.212(105) 0 28 28 H 11 1.088945( 27) 8 108.392( 67) 7 170.641(106) 0 29 29 H 11 1.086354( 28) 8 113.539( 68) 7 52.077(107) 0 30 30 H 11 1.086896( 29) 8 112.539( 69) 7 288.242(108) 0 31 31 H 13 1.088547( 30) 12 109.487( 70) 7 186.997(109) 0 32 32 H 13 1.085184( 31) 12 113.143( 71) 7 67.449(110) 0 33 33 H 13 1.088079( 32) 12 111.771( 72) 7 305.468(111) 0 34 34 H 14 1.088184( 33) 12 109.661( 73) 7 174.329(112) 0 35 35 H 14 1.088080( 34) 12 111.945( 74) 7 55.561(113) 0 36 36 H 14 1.087281( 35) 12 112.668( 75) 7 293.566(114) 0 37 37 H 15 1.088025( 36) 12 112.484( 76) 7 60.328(115) 0 38 38 H 15 1.086939( 37) 12 112.609( 77) 7 -61.865(116) 0 39 39 H 15 1.088402( 38) 12 109.524( 78) 7 179.080(117) 0 40 40 H 16 1.077727( 39) 3 108.825( 79) 2 -186.741(118) 0 41 41 H 16 1.079136( 40) 3 109.075( 80) 2 53.883(119) 0 42 42 H 16 1.079503( 41) 3 109.160( 81) 2 -67.001(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.360542 3 7 0 1.149201 0.000000 2.066109 4 6 0 2.326583 0.002364 1.415904 5 6 0 2.386337 0.004121 0.054380 6 6 0 1.212583 0.008027 -0.714780 7 6 0 1.258510 -0.006987 -2.202691 8 14 0 0.490649 -1.610143 -2.976025 9 6 0 1.487023 -3.053421 -2.289977 10 6 0 0.673384 -1.529932 -4.843550 11 6 0 -1.322537 -1.856039 -2.525537 12 14 0 0.790236 1.727295 -2.954300 13 6 0 1.774066 1.949201 -4.538905 14 6 0 1.305227 3.055199 -1.719724 15 6 0 -1.056110 1.866173 -3.287425 16 6 0 1.095356 0.010563 3.559578 17 1 0 -0.933935 0.003117 -0.516803 18 1 0 -0.907689 -0.002358 1.926297 19 1 0 3.209592 -0.000080 2.017934 20 1 0 3.343366 -0.000220 -0.421729 21 1 0 2.311576 -0.094747 -2.486275 22 1 0 1.115255 -3.996587 -2.685079 23 1 0 1.425779 -3.112580 -1.205136 24 1 0 2.538397 -2.982508 -2.560819 25 1 0 0.370776 -2.482458 -5.274631 26 1 0 1.700665 -1.350475 -5.151162 27 1 0 0.049640 -0.762851 -5.294601 28 1 0 -1.717985 -2.673677 -3.126278 29 1 0 -1.941935 -0.987163 -2.729415 30 1 0 -1.458452 -2.141596 -1.485668 31 1 0 1.628941 2.959223 -4.918020 32 1 0 1.475359 1.264281 -5.325850 33 1 0 2.841639 1.820759 -4.372450 34 1 0 1.147985 4.040219 -2.154643 35 1 0 2.359791 2.983374 -1.461551 36 1 0 0.729758 3.016256 -0.798042 37 1 0 -1.651728 1.750556 -2.384280 38 1 0 -1.405666 1.137078 -4.013832 39 1 0 -1.279866 2.852135 -3.690454 40 1 0 2.094673 -0.110769 3.944467 41 1 0 0.478385 -0.808390 3.896025 42 1 0 0.688424 0.953275 3.892786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360542 0.000000 3 N 2.364206 1.348513 0.000000 4 C 2.723560 2.327243 1.344991 0.000000 5 C 2.386960 2.720420 2.361689 1.362836 0.000000 6 C 1.407598 2.403619 2.781623 2.404339 1.403326 7 C 2.536877 3.778959 4.270205 3.772943 2.523190 8 Si 3.419067 4.651786 5.333795 5.025921 3.922096 9 C 4.096170 4.986071 5.330383 4.876089 3.956430 10 C 5.123877 6.425333 7.092988 6.652952 5.410845 11 C 3.401811 4.505063 5.535122 5.683722 4.885889 12 Si 3.512251 4.714434 5.321363 4.943120 3.816938 13 C 5.248653 6.461437 6.914915 6.289293 5.025582 14 C 3.741030 4.530552 4.867352 4.493900 3.691249 15 C 3.924938 5.118748 6.083283 6.085862 5.146391 16 C 3.724313 2.456761 1.494477 2.472109 3.735383 17 H 1.067394 2.096824 3.318267 3.790295 3.369044 18 H 2.129442 1.069571 2.061638 3.274300 3.788763 19 H 3.791244 3.276224 2.060954 1.068714 2.129157 20 H 3.369859 3.788745 3.317182 2.100179 1.068926 21 H 3.396163 4.488916 4.699392 3.903416 2.543676 22 H 4.942282 5.795132 6.208675 5.854656 5.012580 23 H 3.629512 4.278283 4.523902 4.169434 3.496124 24 H 4.679381 5.542192 5.677471 4.976812 3.972700 25 H 5.841387 7.094053 7.788132 7.400188 6.216423 26 H 5.590216 6.864280 7.363212 6.734115 5.422430 27 H 5.349505 6.698906 7.481378 7.127476 5.887274 28 H 4.457986 5.498325 6.506165 6.644633 5.842315 29 H 3.492178 4.633935 5.790221 6.031839 5.240811 30 H 2.986758 3.848952 4.899123 5.228975 4.664574 31 H 5.966353 7.129571 7.600342 7.024835 5.833612 32 H 5.669195 6.962969 7.506387 6.911460 5.600425 33 H 5.523441 6.652615 6.901779 6.089080 4.806693 34 H 4.720564 5.477022 5.842783 5.517443 4.764807 35 H 4.074956 4.736385 4.776027 4.143340 3.342857 36 H 3.204250 3.780190 4.180561 4.066319 3.541727 37 H 3.387838 4.451556 5.542166 5.772741 5.030215 38 H 4.402237 5.670339 6.692232 6.685753 5.675670 39 H 4.836547 5.940143 6.868264 6.870412 5.964563 40 H 4.467521 3.328151 2.105806 2.541694 3.902697 41 H 4.007663 2.703890 2.109996 3.197524 4.365627 42 H 4.066503 2.791938 2.111350 3.118131 4.303158 6 7 8 9 10 6 C 0.000000 7 C 1.488695 0.000000 8 Si 2.872785 1.938496 0.000000 9 C 3.453842 3.056239 1.883208 0.000000 10 C 4.438783 3.104170 1.878158 3.082817 0.000000 11 C 3.630484 3.191399 1.884422 3.063141 3.076237 12 Si 2.854769 1.947287 3.350928 4.876687 3.767287 13 C 4.325199 3.090366 4.093737 5.492385 3.661786 14 C 3.209945 3.100390 4.899719 6.137872 5.583990 15 C 3.901048 3.169045 3.817618 5.627151 4.116577 16 C 4.275966 5.764605 6.760655 6.615035 8.553581 17 H 2.155634 2.765707 3.267999 4.283410 4.863585 18 H 3.386879 4.662723 5.345379 5.728926 7.117872 19 H 3.384647 4.649779 5.909702 5.554118 7.473470 20 H 2.150857 2.741988 4.153827 4.032171 5.387144 21 H 2.087233 1.094107 2.419103 3.077689 3.209389 22 H 4.464134 4.021210 2.483928 1.088062 3.307361 23 H 3.166085 3.266161 2.503564 1.088178 4.038431 24 H 3.756188 3.258848 2.499811 1.088013 3.286200 25 H 5.263401 4.043865 2.461481 3.237307 1.088443 26 H 4.665323 3.270160 2.502557 3.336472 1.087261 27 H 4.787635 3.404791 2.507626 4.042343 1.086700 28 H 4.647051 4.101679 2.455960 3.334018 3.158453 29 H 3.873001 3.388367 2.523169 4.027440 3.406474 30 H 3.514196 3.528819 2.510498 3.186558 4.024206 31 H 5.152682 4.038394 5.093737 6.563431 4.590332 32 H 4.786355 3.378945 3.841047 5.278182 2.946761 33 H 4.395267 3.248816 4.387282 5.470768 4.018755 34 H 4.282050 4.049000 5.747465 7.103027 6.203390 35 H 3.275124 3.271752 5.185337 6.155559 5.886579 36 H 3.047867 3.375295 5.119019 6.296054 6.085815 37 H 3.745385 3.404617 4.029173 5.739237 4.713359 38 H 4.360473 3.418618 3.495751 5.375835 3.481929 39 H 4.812056 4.102605 4.853561 6.670277 4.934301 40 H 4.743499 6.204635 7.260457 6.920747 9.014618 41 H 4.739738 6.200418 6.918673 6.657638 8.771478 42 H 4.732642 6.196930 7.334221 7.410664 9.082407 11 12 13 14 15 11 C 0.000000 12 Si 4.181857 0.000000 13 C 5.303060 1.878333 0.000000 14 C 5.628031 1.884867 3.064445 0.000000 15 C 3.808716 1.881291 3.095641 3.073660 0.000000 16 C 6.808747 6.743209 8.354902 6.097941 7.413066 17 H 2.764504 3.447746 5.224732 3.971910 3.340996 18 H 4.840150 5.449300 7.266307 5.247772 5.540427 19 H 6.680411 5.793118 6.989461 5.189549 7.058750 20 H 5.444329 3.989573 4.818099 3.895431 5.572345 21 H 4.038622 2.419372 2.946172 3.394481 3.978488 22 H 3.248112 5.739420 6.262835 7.120090 6.280892 23 H 3.297817 5.185352 6.070992 6.190382 5.940007 24 H 4.022062 5.039160 5.368312 6.219490 6.079321 25 H 3.288955 4.825132 4.706391 6.646518 4.989547 26 H 4.035995 3.889441 3.356800 5.598312 4.628191 27 H 3.278054 3.496616 3.301508 5.379010 3.487579 28 H 1.088945 5.068462 5.963299 6.628591 4.590674 29 H 1.086354 3.857929 5.070025 5.282445 3.039340 30 H 1.086896 4.709756 6.042024 5.890618 4.412531 31 H 6.133672 2.465211 1.088547 3.216069 3.326123 32 H 5.040473 2.511579 1.085184 4.029948 3.305418 33 H 5.854083 2.495624 1.088079 3.304748 4.046207 34 H 6.403663 2.473268 3.232497 1.088184 3.296621 35 H 6.173452 2.503904 3.298893 1.088080 4.031171 36 H 5.561961 2.512873 4.027809 1.087281 3.272468 37 H 3.624341 2.507718 4.051905 3.299592 1.088025 38 H 3.343753 2.508576 3.323544 4.036218 1.086939 39 H 4.850335 2.468301 3.295704 3.256949 1.088402 40 H 7.522250 7.257618 8.735781 6.536791 8.132405 41 H 6.751100 7.311218 8.968341 6.866413 7.817284 42 H 7.289107 6.891448 8.559434 6.024849 7.445282 16 17 18 19 20 16 C 0.000000 17 H 4.553565 0.000000 18 H 2.584563 2.443247 0.000000 19 H 2.616633 4.857336 4.118301 0.000000 20 H 4.572140 4.278359 4.856408 2.443328 0.000000 21 H 6.167869 3.797597 5.462874 4.593831 2.309951 22 H 7.419797 4.989813 6.427360 6.517411 5.104722 23 H 5.706637 3.968579 4.992437 4.822636 3.738670 24 H 6.964201 5.014883 6.394608 5.505484 3.757356 25 H 9.207790 5.524244 7.722611 8.209906 6.208740 26 H 8.837184 5.500056 7.662334 7.449588 5.185479 27 H 8.949200 4.937761 7.323673 8.002517 5.930862 28 H 7.734384 3.819597 5.772438 7.608682 6.330816 29 H 7.054929 2.625332 4.869821 7.074593 5.850972 30 H 6.050474 2.411143 4.064626 6.217069 5.364225 31 H 8.991605 5.888769 7.877190 7.704763 5.649264 32 H 8.981483 5.524687 7.738018 7.650969 5.398038 33 H 8.321261 5.694278 7.553504 6.654912 4.379029 34 H 6.992368 4.828572 6.101008 6.163168 4.914044 35 H 5.970606 4.541268 5.573915 4.661542 3.309151 36 H 5.306289 3.453401 4.383524 4.814309 4.008950 37 H 6.775212 2.656359 4.712470 6.787977 5.645155 38 H 8.054855 3.706429 6.068890 7.679579 6.062174 39 H 8.141202 4.278859 6.311460 7.802311 6.339934 40 H 1.077727 5.393363 3.619246 2.228638 4.542590 41 H 1.079136 4.703854 2.539827 3.411757 5.244450 42 H 1.079503 4.793676 2.707008 3.283328 5.154892 21 22 23 24 25 21 H 0.000000 22 H 4.085959 0.000000 23 H 3.396066 1.751606 0.000000 24 H 2.897614 1.751893 1.758611 0.000000 25 H 4.152445 3.090730 4.250984 3.509045 0.000000 26 H 3.008603 3.664175 4.330323 3.174146 1.750781 27 H 3.667345 4.289777 4.913115 4.312116 1.749450 28 H 4.826784 3.157847 3.710347 4.304870 3.002483 29 H 4.352916 4.290106 4.264073 4.907464 3.750022 30 H 4.404988 3.391687 3.056190 4.223491 4.221196 31 H 3.963093 7.323468 7.119941 6.456599 5.596610 32 H 3.257208 5.897464 6.011626 5.177901 3.906504 33 H 2.740034 6.298344 6.031116 5.142503 5.043487 34 H 4.308349 8.054359 7.220891 7.170559 7.272118 35 H 3.244566 7.194842 6.172421 6.068940 6.954931 36 H 3.876935 7.272516 6.181651 6.508743 7.099618 37 H 4.373023 6.385635 5.874651 6.323781 5.510268 38 H 4.203417 5.871554 5.827988 5.885395 4.224500 39 H 4.799231 7.324779 7.005365 7.063870 5.804491 40 H 6.434419 7.746595 5.998059 7.124783 9.674114 41 H 6.678595 7.340377 5.677033 7.117674 9.322822 42 H 6.665238 8.243278 6.562293 7.782147 9.795238 26 27 28 29 30 26 H 0.000000 27 H 1.758341 0.000000 28 H 4.187862 3.387827 0.000000 29 H 4.389236 3.255283 1.746993 0.000000 30 H 4.903238 4.322412 1.744153 1.764477 0.000000 31 H 4.316596 4.060769 6.792776 5.754573 6.879781 32 H 2.630252 2.478491 5.526579 4.846481 5.912212 33 H 3.459037 3.914162 6.522505 5.785030 6.521085 34 H 6.192267 5.842533 7.364391 5.928958 6.742098 35 H 5.729740 5.836375 7.169504 5.989782 6.391000 36 H 6.241848 5.912974 6.617210 5.186088 5.644868 37 H 5.339529 4.204977 4.486512 2.774607 3.999214 38 H 4.138929 2.714409 3.925194 2.539629 4.140544 39 H 5.355294 4.172410 5.571790 4.012747 5.461715 40 H 9.188176 9.485133 8.432099 7.848756 6.799656 41 H 9.145459 9.200734 7.590526 7.055945 5.872938 42 H 9.387486 9.368096 8.259107 7.384960 6.566207 31 32 33 34 35 31 H 0.000000 32 H 1.750069 0.000000 33 H 1.750538 1.756519 0.000000 34 H 3.006014 4.227241 3.565549 0.000000 35 H 3.532973 4.320915 3.171307 1.750935 0.000000 36 H 4.217345 4.911862 4.320376 1.750366 1.760208 37 H 4.317811 4.320645 4.914071 3.624042 4.296923 38 H 3.653300 3.168261 4.316900 4.290215 4.909339 39 H 3.159041 3.575901 4.302983 3.108814 4.269934 40 H 9.390710 9.392183 8.570873 7.438149 6.234504 41 H 9.654329 9.504363 8.992502 7.782542 6.827942 42 H 9.085081 9.257389 8.585045 6.805279 5.965207 36 37 38 39 40 36 H 0.000000 37 H 3.128838 0.000000 38 H 4.293327 1.758505 0.000000 39 H 3.525844 1.748670 1.749805 0.000000 40 H 5.842317 7.586375 8.783167 8.857671 0.000000 41 H 6.060146 7.108292 8.360642 8.604973 1.761082 42 H 5.124594 6.746371 8.181296 8.061350 1.764199 41 42 41 H 0.000000 42 H 1.774145 0.000000 Interatomic angles: C1-C2-N3=121.5484 C2-N3-C4=119.5421 N3-C4-C5=121.4225 C2-C1-C6=120.5175 C1-C6-C7=122.2797 C6-C7-Si8=113.2563 C7-Si8-C9=106.195 C7-Si8-C10=108.8334 C9-Si8-C10=110.0895 C7-Si8-C11=113.1839 C9-Si8-C11=108.7832 C10-Si8-C11=109.6879 C6-C7-Si12=111.6769 Si8-C7-Si12=119.1641 C7-Si12-C13=107.751 C7-Si12-C14=107.9947 C13-Si12-C14=109.04 C7-Si12-C15=111.7218 C13-Si12-C15=110.8514 C14-Si12-C15=109.3977 C2-N3-C16=119.4827 C4-N3-C16=120.9726 C2-C1-H17=118.9583 C6-C1-H17=120.5217 C1-C2-H18=121.9348 N3-C2-H18=116.5167 N3-C4-H19=116.8042 C5-C4-H19=121.773 C4-C5-H20=118.9621 C6-C7-H21=106.8315 Si8-C7-H21=102.2113 Si12-C7-H21=101.7037 Si8-C9-H22=110.5651 Si8-C9-H23=112.0285 H22-C9-H23=107.1968 Si8-C9-H24=111.7545 H22-C9-H24=107.2341 H23-C9-H24=107.8242 Si8-C10-H25=109.2315 Si8-C10-H26=112.3522 H25-C10-H26=107.1619 Si8-C10-H27=112.7689 H25-C10-H27=107.0838 H26-C10-H27=107.9614 Si8-C11-H28=108.3919 Si8-C11-H29=113.5393 H28-C11-H29=106.8551 Si8-C11-H30=112.5395 H28-C11-H30=106.5661 H29-C11-H30=108.5653 Si12-C13-H31=109.4875 Si12-C13-H32=113.1433 H31-C13-H32=107.2396 Si12-C13-H33=111.7713 H31-C13-H33=107.0746 H32-C13-H33=107.8486 Si12-C14-H34=109.661 Si12-C14-H35=111.945 H34-C14-H35=107.1356 Si12-C14-H36=112.6681 H34-C14-H36=107.1421 H35-C14-H36=108.0273 Si12-C15-H37=112.4845 Si12-C15-H38=112.6092 H37-C15-H38=107.9035 Si12-C15-H39=109.5242 H37-C15-H39=106.9234 H38-C15-H39=107.1013 N3-C16-H40=108.8255 N3-C16-H41=109.0746 H40-C16-H41=109.4722 N3-C16-H42=109.1604 H40-C16-H42=109.7318 H41-C16-H42=110.5471 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.406390 -0.138714 0.954233 2 6 0 2.758199 -0.147065 1.107916 3 7 0 3.589018 -0.022824 0.053027 4 6 0 3.075936 0.115241 -1.182564 5 6 0 1.729888 0.132029 -1.395155 6 6 0 0.833085 0.009313 -0.322771 7 6 0 -0.639990 0.008664 -0.537864 8 14 0 -1.484531 -1.665558 -0.046440 9 6 0 -0.680871 -2.992485 -1.114087 10 6 0 -3.319959 -1.553946 -0.428830 11 6 0 -1.240083 -2.115529 1.767070 12 14 0 -1.451065 1.684248 0.033543 13 6 0 -2.915852 2.024552 -1.091947 14 6 0 -0.174990 3.053829 -0.186913 15 6 0 -1.991477 1.617728 1.834317 16 6 0 5.066750 -0.027518 0.276066 17 1 0 0.787413 -0.236933 1.818265 18 1 0 3.217830 -0.254432 2.067705 19 1 0 3.773837 0.207908 -1.986614 20 1 0 1.364943 0.237710 -2.394279 21 1 0 -0.802251 0.041013 -1.619388 22 1 0 -1.109217 -3.968880 -0.897174 23 1 0 0.390480 -3.064782 -0.937700 24 1 0 -0.831707 -2.802729 -2.174753 25 1 0 -3.776181 -2.531683 -0.285307 26 1 0 -3.510764 -1.258799 -1.457721 27 1 0 -3.843601 -0.858711 0.221835 28 1 0 -1.876249 -2.968573 1.998175 29 1 0 -1.518318 -1.320171 2.452750 30 1 0 -0.220360 -2.420877 1.986776 31 1 0 -3.315566 3.014304 -0.878515 32 1 0 -3.726974 1.315356 -0.962541 33 1 0 -2.629058 2.015337 -2.141509 34 1 0 -0.631354 4.017724 0.029381 35 1 0 0.201093 3.098855 -1.206939 36 1 0 0.676044 2.945091 0.480992 37 1 0 -1.160633 1.430658 2.511444 38 1 0 -2.747901 0.858574 2.015822 39 1 0 -2.423673 2.574921 2.119986 40 1 0 5.562822 -0.038645 -0.680639 41 1 0 5.336749 -0.912405 0.831592 42 1 0 5.345663 0.861685 0.820909 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5559714 0.3052083 0.2444981 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1426.1971503864 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.68021926 A.U. after 11 cycles Convg = 0.4404D-08 -V/T = 2.0050 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018794 0.003508281 -0.000079079 2 6 -0.000018236 0.000035183 -0.000005652 3 7 -0.000053916 0.000015380 0.000022473 4 6 0.000024911 0.000010597 -0.000056333 5 6 0.000020173 0.000078261 0.000038612 6 6 -0.001135274 -0.005606438 -0.000009613 7 6 0.003673799 0.002551759 -0.000229581 8 14 -0.000226563 -0.000156591 0.000344357 9 6 0.000066644 0.000021163 0.000005524 10 6 0.000049946 0.000033668 -0.000039326 11 6 0.000043208 0.000052397 -0.000055865 12 14 -0.002166434 -0.000691618 -0.000114996 13 6 -0.000034702 -0.000018632 -0.000054280 14 6 -0.000033719 -0.000015705 0.000047476 15 6 -0.000027937 0.000111850 0.000167978 16 6 0.000002809 0.000028148 -0.000006875 17 1 -0.000096717 -0.000086209 -0.000066071 18 1 -0.000005897 -0.000015300 0.000005601 19 1 0.000004375 -0.000009636 0.000007149 20 1 -0.000011352 0.000014233 0.000026108 21 1 -0.000054016 0.000033140 -0.000029429 22 1 -0.000002568 0.000026405 -0.000043579 23 1 -0.000029192 -0.000087583 -0.000014198 24 1 0.000023455 0.000026067 0.000012922 25 1 0.000026619 -0.000005938 0.000009653 26 1 -0.000015535 0.000025563 -0.000000977 27 1 0.000009594 0.000005934 -0.000014044 28 1 -0.000013404 0.000019596 -0.000026856 29 1 -0.000005820 -0.000004166 0.000047990 30 1 -0.000020723 0.000067709 0.000028962 31 1 -0.000041165 -0.000010652 -0.000029209 32 1 0.000060207 -0.000012351 0.000056075 33 1 0.000037413 0.000011761 -0.000003136 34 1 0.000015658 -0.000005645 -0.000034137 35 1 -0.000007958 -0.000002082 0.000010050 36 1 -0.000005418 0.000031854 -0.000015167 37 1 -0.000067043 0.000019664 0.000012051 38 1 0.000124534 0.000041000 0.000084893 39 1 -0.000099300 -0.000010254 0.000017186 40 1 0.000014617 -0.000011318 0.000007841 41 1 0.000008939 -0.000018560 -0.000000989 42 1 -0.000015217 -0.000000937 -0.000023507 ------------------------------------------------------------------- Cartesian Forces: Max 0.005606438 RMS 0.000748908 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000014( 1) 3 N 2 0.000004( 2) 1 0.000191( 42) 4 C 3 0.000026( 3) 2 0.000155( 43) 1 0.000440( 82) 0 5 C 4 -0.000064( 4) 3 0.000067( 44) 2 0.000202( 83) 0 6 C 1 0.000038( 5) 2 0.000283( 45) 3 0.000656( 84) 0 7 C 6 -0.000122( 6) 1 -0.000637( 46) 2 0.000496( 85) 0 8 Si 7 -0.000084( 7) 6 -0.000369( 47) 1 0.000562( 86) 0 9 C 8 0.000027( 8) 7 0.000139( 48) 6 -0.000250( 87) 0 10 C 8 0.000054( 9) 7 -0.000286( 49) 6 0.000109( 88) 0 11 C 8 -0.000022( 10) 7 -0.000449( 50) 6 0.000249( 89) 0 12 Si 7 -0.000006( 11) 6 -0.000740( 51) 1 -0.007806( 90) 0 13 C 12 0.000034( 12) 7 -0.000134( 52) 6 -0.000013( 91) 0 14 C 12 0.000003( 13) 7 0.000126( 53) 6 -0.000115( 92) 0 15 C 12 0.000030( 14) 7 -0.000079( 54) 6 0.000869( 93) 0 16 C 3 -0.000024( 15) 2 0.000001( 55) 1 0.000011( 94) 0 17 H 1 0.000116( 16) 2 0.000022( 56) 3 -0.000153( 95) 0 18 H 2 0.000008( 17) 1 0.000003( 57) 6 0.000026( 96) 0 19 H 4 0.000008( 18) 3 -0.000007( 58) 2 0.000017( 97) 0 20 H 5 -0.000022( 19) 4 -0.000037( 59) 3 -0.000025( 98) 0 21 H 7 -0.000047( 20) 6 0.000089( 60) 1 -0.000057( 99) 0 22 H 9 -0.000006( 21) 8 -0.000078( 61) 7 0.000065( 100) 0 23 H 9 -0.000008( 22) 8 0.000110( 62) 7 0.000145( 101) 0 24 H 9 0.000021( 23) 8 -0.000024( 63) 7 0.000055( 102) 0 25 H 10 -0.000006( 24) 8 -0.000011( 64) 7 -0.000054( 103) 0 26 H 10 -0.000010( 25) 8 0.000010( 65) 7 -0.000053( 104) 0 27 H 10 0.000005( 26) 8 0.000030( 66) 7 0.000018( 105) 0 28 H 11 0.000005( 27) 8 0.000005( 67) 7 -0.000069( 106) 0 29 H 11 -0.000009( 28) 8 0.000048( 68) 7 -0.000078( 107) 0 30 H 11 0.000013( 29) 8 0.000029( 69) 7 0.000141( 108) 0 31 H 13 0.000006( 30) 12 0.000000( 70) 7 -0.000099( 109) 0 32 H 13 -0.000049( 31) 12 0.000005( 71) 7 -0.000126( 110) 0 33 H 13 0.000035( 32) 12 0.000024( 72) 7 -0.000027( 111) 0 34 H 14 0.000006( 33) 12 -0.000053( 73) 7 -0.000053( 112) 0 35 H 14 -0.000005( 34) 12 0.000011( 74) 7 -0.000020( 113) 0 36 H 14 -0.000011( 35) 12 0.000034( 75) 7 -0.000056( 114) 0 37 H 15 0.000045( 36) 12 0.000107( 76) 7 0.000035( 115) 0 38 H 15 -0.000124( 37) 12 -0.000192( 77) 7 0.000025( 116) 0 39 H 15 0.000005( 38) 12 0.000201( 78) 7 -0.000051( 117) 0 40 H 16 0.000018( 39) 3 0.000003( 79) 2 -0.000018( 118) 0 41 H 16 0.000009( 40) 3 -0.000009( 80) 2 0.000035( 119) 0 42 H 16 -0.000002( 41) 3 -0.000048( 81) 2 0.000029( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.007805598 RMS 0.000735833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 8 out of a maximum of 130 on scan point 25 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 3 4 5 6 7 8 Trust test= 3.71D-02 RLast= 1.67D-01 DXMaxT set to 8.50D-02 Eigenvalues --- 0.00023 0.00260 0.00446 0.00544 0.00676 Eigenvalues --- 0.00824 0.01533 0.02942 0.03636 0.04210 Eigenvalues --- 0.05399 0.07217 0.07905 0.08000 0.08151 Eigenvalues --- 0.08237 0.08306 0.08410 0.08890 0.09083 Eigenvalues --- 0.09127 0.09224 0.09539 0.09990 0.10098 Eigenvalues --- 0.10694 0.11728 0.13001 0.13555 0.16239 Eigenvalues --- 0.17424 0.17803 0.18325 0.18554 0.18758 Eigenvalues --- 0.18973 0.19572 0.19926 0.20043 0.20269 Eigenvalues --- 0.20687 0.21821 0.22015 0.22956 0.23255 Eigenvalues --- 0.24466 0.24814 0.26817 0.28411 0.29505 Eigenvalues --- 0.29961 0.30219 0.30422 0.30752 0.31262 Eigenvalues --- 0.31687 0.31782 0.32091 0.32500 0.32734 Eigenvalues --- 0.33204 0.33336 0.33448 0.33736 0.33927 Eigenvalues --- 0.34149 0.34217 0.34826 0.35123 0.35193 Eigenvalues --- 0.35680 0.36391 0.36553 0.37456 0.37619 Eigenvalues --- 0.38194 0.38396 0.38414 0.38428 0.38471 Eigenvalues --- 0.38508 0.38529 0.38572 0.38627 0.38643 Eigenvalues --- 0.38704 0.38879 0.39141 0.39290 0.39423 Eigenvalues --- 0.39603 0.39912 0.40222 0.40627 0.40821 Eigenvalues --- 0.41177 0.41257 0.41308 0.41318 0.41609 Eigenvalues --- 0.43449 0.44863 0.47053 0.47285 0.49143 Eigenvalues --- 0.51175 0.51789 0.54066 0.56293 0.58166 Eigenvalues --- 0.61627 0.68743 0.74301 0.78135 0.83994 Eigenvalues --- 1.15578 2.15735 3.50402 24.157771000.00000 RFO step: Lambda=-6.31831771D-06. Quartic linear search produced a step of -0.47362. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57105 0.00001 0.00014 -0.00004 0.00010 2.57115 r2 2.54832 0.00000 -0.00023 0.00005 -0.00018 2.54814 r3 2.54166 0.00003 0.00030 0.00000 0.00029 2.54196 r4 2.57539 -0.00006 -0.00019 0.00001 -0.00018 2.57521 r5 2.65997 0.00004 -0.00017 0.00003 -0.00014 2.65983 r6 2.81323 -0.00012 -0.00006 0.00000 -0.00007 2.81316 r7 3.66323 -0.00008 -0.00008 -0.00002 -0.00011 3.66312 r8 3.55875 0.00003 -0.00001 0.00002 0.00001 3.55875 r9 3.54920 0.00005 0.00025 0.00011 0.00036 3.54956 r10 3.56104 -0.00002 -0.00002 -0.00003 -0.00005 3.56099 r11 3.67984 -0.00001 0.00039 0.00010 0.00049 3.68033 r12 3.54954 0.00003 0.00008 -0.00001 0.00007 3.54961 r13 3.56188 0.00000 0.00004 0.00004 0.00008 3.56196 r14 3.55512 0.00003 0.00019 0.00009 0.00028 3.55541 r15 2.82415 -0.00002 -0.00008 0.00003 -0.00005 2.82410 r16 2.01708 0.00012 0.00007 0.00003 0.00010 2.01718 r17 2.02120 0.00001 -0.00003 0.00000 -0.00003 2.02117 r18 2.01958 0.00001 0.00008 -0.00002 0.00005 2.01963 r19 2.01998 -0.00002 0.00003 0.00002 0.00004 2.02002 r20 2.06756 -0.00005 -0.00022 -0.00012 -0.00034 2.06723 r21 2.05614 -0.00001 0.00003 0.00001 0.00004 2.05618 r22 2.05636 -0.00001 -0.00005 -0.00002 -0.00007 2.05629 r23 2.05605 0.00002 0.00003 0.00001 0.00004 2.05609 r24 2.05686 -0.00001 -0.00003 -0.00001 -0.00004 2.05682 r25 2.05462 -0.00001 -0.00004 -0.00002 -0.00006 2.05457 r26 2.05357 0.00000 0.00004 0.00003 0.00007 2.05363 r27 2.05781 0.00000 -0.00003 -0.00001 -0.00004 2.05777 r28 2.05291 -0.00001 -0.00003 -0.00001 -0.00004 2.05287 r29 2.05394 0.00001 0.00005 0.00002 0.00007 2.05401 r30 2.05705 0.00001 -0.00001 0.00000 0.00000 2.05705 r31 2.05070 -0.00005 -0.00010 -0.00008 -0.00018 2.05052 r32 2.05617 0.00003 0.00007 0.00004 0.00010 2.05627 r33 2.05637 0.00001 0.00003 0.00001 0.00004 2.05641 r34 2.05617 -0.00001 -0.00002 -0.00001 -0.00003 2.05615 r35 2.05466 -0.00001 -0.00001 0.00000 -0.00001 2.05465 r36 2.05607 0.00004 -0.00001 -0.00002 -0.00003 2.05604 r37 2.05402 -0.00012 -0.00016 -0.00005 -0.00021 2.05381 r38 2.05678 0.00000 0.00000 0.00000 0.00000 2.05678 r39 2.03661 0.00002 0.00014 -0.00005 0.00009 2.03670 r40 2.03927 0.00001 -0.00012 0.00001 -0.00011 2.03917 r41 2.03997 0.00000 0.00006 0.00000 0.00007 2.04003 a1 2.12142 0.00019 -0.00004 0.00002 -0.00002 2.12140 a2 2.08640 0.00016 0.00004 -0.00004 0.00000 2.08641 a3 2.11922 0.00007 0.00000 0.00002 0.00003 2.11925 a4 2.10343 0.00028 0.00002 -0.00001 0.00001 2.10344 a5 2.13418 -0.00064 -0.00006 -0.00009 -0.00015 2.13403 a6 1.97670 -0.00037 -0.00082 -0.00049 -0.00131 1.97538 a7 1.85345 0.00014 0.00105 0.00026 0.00131 1.85477 a8 1.89950 -0.00029 -0.00068 -0.00020 -0.00088 1.89862 a9 1.97543 -0.00045 -0.00124 -0.00035 -0.00159 1.97384 a10 1.94913 -0.00074 -0.00053 -0.00093 -0.00147 1.94767 a11 1.88061 -0.00013 -0.00038 0.00029 -0.00009 1.88052 a12 1.88486 0.00013 -0.00003 -0.00024 -0.00027 1.88459 a13 1.94991 -0.00008 0.00052 0.00002 0.00054 1.95045 a14 2.08537 0.00000 0.00094 -0.00018 0.00076 2.08613 a15 2.07621 0.00002 -0.00013 -0.00004 -0.00017 2.07604 a16 2.12816 0.00000 -0.00010 -0.00003 -0.00013 2.12803 a17 2.03862 -0.00001 -0.00021 0.00005 -0.00016 2.03846 a18 2.07628 -0.00004 0.00007 -0.00001 0.00006 2.07634 a19 1.86456 0.00009 0.00059 0.00044 0.00103 1.86559 a20 1.92973 -0.00008 -0.00071 -0.00035 -0.00106 1.92867 a21 1.95527 0.00011 0.00083 0.00039 0.00122 1.95648 a22 1.95048 -0.00002 -0.00016 -0.00004 -0.00020 1.95028 a23 1.90645 -0.00001 0.00025 0.00008 0.00033 1.90678 a24 1.96092 0.00001 -0.00018 0.00003 -0.00015 1.96076 a25 1.96819 0.00003 0.00006 -0.00010 -0.00005 1.96814 a26 1.89180 0.00001 0.00061 0.00021 0.00082 1.89262 a27 1.98163 0.00005 -0.00021 -0.00012 -0.00032 1.98131 a28 1.96418 0.00003 -0.00021 0.00000 -0.00021 1.96397 a29 1.91092 0.00000 0.00026 0.00000 0.00026 1.91117 a30 1.97472 0.00000 0.00022 0.00015 0.00036 1.97509 a31 1.95078 0.00002 -0.00045 -0.00014 -0.00059 1.95019 a32 1.91394 -0.00005 -0.00031 -0.00017 -0.00048 1.91347 a33 1.95381 0.00001 0.00024 0.00021 0.00045 1.95426 a34 1.96643 0.00003 -0.00002 -0.00006 -0.00008 1.96634 a35 1.96322 0.00011 0.00041 0.00035 0.00077 1.96399 a36 1.96540 -0.00019 -0.00040 -0.00061 -0.00101 1.96440 a37 1.91156 0.00020 0.00028 0.00040 0.00068 1.91224 a38 1.89936 0.00000 0.00018 -0.00005 0.00013 1.89949 a39 1.90371 -0.00001 -0.00034 0.00005 -0.00029 1.90342 a40 1.90521 -0.00005 0.00001 0.00008 0.00010 1.90531 d1 0.00202 0.00044 -0.00014 -0.00007 -0.00021 0.00181 d2 -0.00056 0.00020 0.00007 0.00014 0.00021 -0.00035 d3 -0.00662 0.00066 0.00005 -0.00004 0.00001 -0.00661 d4 3.12942 0.00050 0.00090 0.00095 0.00185 3.13127 d6 5.24785 -0.00025 -0.00064 -0.00046 -0.00111 5.24674 d7 3.17985 0.00011 -0.00041 -0.00021 -0.00062 3.17923 d8 1.04656 0.00025 0.00037 0.00006 0.00043 1.04698 d10 2.57246 -0.00001 -0.00070 0.00332 0.00262 2.57508 d11 0.51901 -0.00012 -0.00052 0.00330 0.00278 0.52179 d12 4.70167 0.00087 0.00055 0.00406 0.00460 4.70627 d13 3.13347 0.00001 -0.00360 0.00076 -0.00284 3.13064 d14 3.14493 -0.00015 -0.00032 -0.00010 -0.00042 3.14451 d15 3.13757 0.00003 0.00017 -0.00001 0.00016 3.13773 d16 3.14405 0.00002 0.00014 0.00006 0.00020 3.14425 d17 3.14822 -0.00003 0.00019 -0.00019 -0.00001 3.14821 d18 9.51874 -0.00006 0.00037 0.00018 0.00054 9.51928 d19 3.14587 0.00007 0.00218 0.00396 0.00614 3.15201 d20 1.06017 0.00015 0.00217 0.00398 0.00615 1.06632 d21 5.22924 0.00005 0.00146 0.00363 0.00509 5.23433 d22 3.00676 -0.00005 -0.00063 -0.00334 -0.00396 3.00280 d23 0.93377 -0.00005 -0.00057 -0.00340 -0.00396 0.92981 d24 5.08261 0.00002 -0.00030 -0.00329 -0.00360 5.07901 d25 2.97824 -0.00007 -0.00313 -0.00079 -0.00392 2.97432 d26 0.90891 -0.00008 -0.00335 -0.00084 -0.00420 0.90471 d27 5.03077 0.00014 -0.00256 -0.00050 -0.00306 5.02771 d28 3.26371 -0.00010 -0.00419 -0.00117 -0.00536 3.25835 d29 1.17721 -0.00013 -0.00458 -0.00130 -0.00588 1.17133 d30 5.33142 -0.00003 -0.00418 -0.00122 -0.00539 5.32603 d31 3.04262 -0.00005 -0.00153 -0.00143 -0.00297 3.03965 d32 0.96973 -0.00002 -0.00147 -0.00144 -0.00290 0.96682 d33 5.12369 -0.00006 -0.00172 -0.00160 -0.00331 5.12037 d34 1.05292 0.00003 0.00022 -0.00189 -0.00167 1.05125 d35 -1.07975 0.00003 0.00011 -0.00177 -0.00165 -1.08140 d36 3.12554 -0.00005 0.00037 -0.00159 -0.00121 3.12433 d37 -3.25925 -0.00002 -0.04618 0.01066 -0.03551 -3.29477 d38 0.94043 0.00004 -0.04507 0.01045 -0.03462 0.90581 d39 -1.16938 0.00003 -0.04461 0.01035 -0.03425 -1.20364 d5 11.46912 0.00056 0.00205 0.00115 0.00320 11.47232 d9 7.59218 -0.00781 0.00000 0.00000 0.00000 7.59218 Item Value Threshold Converged? Maximum Force 0.000869 0.002500 YES RMS Force 0.000184 0.001667 YES Maximum Displacement 0.035513 0.010000 NO RMS Displacement 0.005793 0.006667 YES Predicted change in Energy=-7.252615D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.360595( 1) 3 3 N 2 1.348418( 2) 1 121.547( 42) 4 4 C 3 1.345145( 3) 2 119.542( 43) 1 0.104( 82) 0 5 5 C 4 1.362742( 4) 3 121.424( 44) 2 -0.020( 83) 0 6 6 C 1 1.407523( 5) 2 120.518( 45) 3 -0.379( 84) 0 7 7 C 6 1.488661( 6) 1 122.271( 46) 2 179.408( 85) 0 8 8 Si 7 1.938440( 7) 6 113.181( 47) 1 657.316( 86) 0 9 9 C 8 1.883212( 8) 7 106.270( 48) 6 300.616( 87) 0 10 10 C 8 1.878347( 9) 7 108.783( 49) 6 182.156( 88) 0 11 11 C 8 1.884395( 10) 7 113.093( 50) 6 59.988( 89) 0 12 12 Si 7 1.947546( 11) 6 111.593( 51) 1 435.000( 90) 0 13 13 C 12 1.878371( 12) 7 107.746( 52) 6 147.541( 91) 0 14 14 C 12 1.884910( 13) 7 107.979( 53) 6 29.897( 92) 0 15 15 C 12 1.881440( 14) 7 111.753( 54) 6 269.650( 93) 0 16 16 C 3 1.494449( 15) 2 119.526( 55) 1 179.372( 94) 0 17 17 H 1 1.067444( 16) 2 118.948( 56) 3 180.167( 95) 0 18 18 H 2 1.069555( 17) 1 121.927( 57) 6 179.779( 96) 0 19 19 H 4 1.068743( 18) 3 116.795( 58) 2 180.152( 97) 0 20 20 H 5 1.068949( 19) 4 118.965( 59) 3 180.379( 98) 0 21 21 H 7 1.093929( 20) 6 106.890( 60) 1 545.415( 99) 0 22 22 H 9 1.088081( 21) 8 110.505( 61) 7 180.597(100) 0 23 23 H 9 1.088142( 22) 8 112.098( 62) 7 61.095(101) 0 24 24 H 9 1.088034( 23) 8 111.743( 63) 7 299.905(102) 0 25 25 H 10 1.088424( 24) 8 109.250( 64) 7 172.048(103) 0 26 26 H 10 1.087229( 25) 8 112.343( 65) 7 53.274(104) 0 27 27 H 10 1.086736( 26) 8 112.766( 66) 7 291.006(105) 0 28 28 H 11 1.088924( 27) 8 108.439( 67) 7 170.416(106) 0 29 29 H 11 1.086332( 28) 8 113.521( 68) 7 51.836(107) 0 30 30 H 11 1.086934( 29) 8 112.527( 69) 7 288.067(108) 0 31 31 H 13 1.088545( 30) 12 109.502( 70) 7 186.690(109) 0 32 32 H 13 1.085089( 31) 12 113.164( 71) 7 67.112(110) 0 33 33 H 13 1.088134( 32) 12 111.738( 72) 7 305.159(111) 0 34 34 H 14 1.088204( 33) 12 109.634( 73) 7 174.159(112) 0 35 35 H 14 1.088066( 34) 12 111.971( 74) 7 55.395(113) 0 36 36 H 14 1.087275( 35) 12 112.663( 75) 7 293.376(114) 0 37 37 H 15 1.088010( 36) 12 112.528( 76) 7 60.232(115) 0 38 38 H 15 1.086827( 37) 12 112.552( 77) 7 -61.960(116) 0 39 39 H 15 1.088404( 38) 12 109.563( 78) 7 179.011(117) 0 40 40 H 16 1.077774( 39) 3 108.833( 79) 2 -188.776(118) 0 41 41 H 16 1.079080( 40) 3 109.058( 80) 2 51.899(119) 0 42 42 H 16 1.079538( 41) 3 109.166( 81) 2 -68.963(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.360595 3 7 0 1.149135 0.000000 2.066089 4 6 0 2.326641 0.002122 1.415789 5 6 0 2.386404 0.003881 0.054359 6 6 0 1.212510 0.008013 -0.714757 7 6 0 1.258168 -0.004680 -2.202664 8 14 0 0.483058 -1.604159 -2.976239 9 6 0 1.473730 -3.053393 -2.294492 10 6 0 0.664577 -1.521770 -4.843979 11 6 0 -1.330918 -1.839775 -2.523558 12 14 0 0.790988 1.732503 -2.948901 13 6 0 1.770735 1.956134 -4.535835 14 6 0 1.312558 3.056170 -1.712472 15 6 0 -1.056526 1.877912 -3.273506 16 6 0 1.096476 0.014248 3.559542 17 1 0 -0.934070 0.002721 -0.516666 18 1 0 -0.907749 -0.002492 1.926221 19 1 0 3.209587 -0.000503 2.017961 20 1 0 3.343430 -0.000651 -0.421806 21 1 0 2.310592 -0.093526 -2.487603 22 1 0 1.099967 -3.993059 -2.696050 23 1 0 1.409874 -3.118911 -1.210203 24 1 0 2.525876 -2.984151 -2.562846 25 1 0 0.361815 -2.473671 -5.276282 26 1 0 1.691663 -1.341901 -5.151890 27 1 0 0.040727 -0.753922 -5.293662 28 1 0 -1.733547 -2.652448 -3.126224 29 1 0 -1.944577 -0.965847 -2.723034 30 1 0 -1.466784 -2.127440 -1.484225 31 1 0 1.622352 2.965533 -4.915341 32 1 0 1.472679 1.269928 -5.321775 33 1 0 2.838949 1.830421 -4.371063 34 1 0 1.158698 4.042382 -2.145949 35 1 0 2.367030 2.980054 -1.455211 36 1 0 0.737555 3.018081 -0.790470 37 1 0 -1.649238 1.760858 -2.368654 38 1 0 -1.410296 1.152125 -4.001017 39 1 0 -1.279829 2.865626 -3.672478 40 1 0 2.090813 -0.143507 3.944254 41 1 0 0.450510 -0.781556 3.896940 42 1 0 0.723639 0.971285 3.891919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360595 0.000000 3 N 2.364156 1.348418 0.000000 4 C 2.723549 2.327297 1.345145 0.000000 5 C 2.387026 2.720513 2.361759 1.362742 0.000000 6 C 1.407523 2.403608 2.781579 2.404277 1.403419 7 C 2.536678 3.778865 4.270147 3.772914 2.523319 8 Si 3.415358 4.649172 5.333109 5.026813 3.923397 9 C 4.093871 4.985454 5.333220 4.881579 3.961944 10 C 5.120701 6.422942 7.092222 6.653525 5.411655 11 C 3.394769 4.499195 5.531753 5.682321 4.884998 12 Si 3.510448 4.711580 5.317890 4.939936 3.814847 13 C 5.247453 6.459865 6.913628 6.288801 5.025955 14 C 3.741062 4.528435 4.862551 4.487938 3.686639 15 C 3.919010 5.110547 6.074764 6.078971 5.142027 16 C 3.724621 2.457200 1.494449 2.471666 3.735014 17 H 1.067444 2.096807 3.318188 3.790332 3.369216 18 H 2.129399 1.069555 2.061636 3.274423 3.788845 19 H 3.791255 3.276214 2.061014 1.068743 2.129174 20 H 3.369932 3.788862 3.317311 2.100147 1.068949 21 H 3.396432 4.489567 4.700408 3.904597 2.544958 22 H 4.941977 5.797484 6.214894 5.862885 5.019482 23 H 3.630420 4.280696 4.530969 4.180568 3.507786 24 H 4.674761 5.538826 5.676937 4.978660 3.974613 25 H 5.838588 7.092115 7.787768 7.400939 6.217150 26 H 5.586089 6.861113 7.361674 6.733795 5.422068 27 H 5.347235 6.696954 7.480836 7.128376 5.888786 28 H 4.451286 5.492924 6.504264 6.645431 5.843474 29 H 3.482694 4.624961 5.782699 6.025789 5.235617 30 H 2.979997 3.843235 4.896301 5.228307 4.664422 31 H 5.965483 7.128379 7.599913 7.025740 5.835502 32 H 5.665933 6.959567 7.503195 6.908788 5.598267 33 H 5.524153 6.652967 6.902379 6.090385 4.808888 34 H 4.721073 5.475334 5.837997 5.511240 4.760053 35 H 4.074457 4.734165 4.771116 4.136708 3.337183 36 H 3.205876 3.778873 4.175899 4.060637 3.538056 37 H 3.380995 4.441611 5.531587 5.763920 5.024377 38 H 4.395960 5.662438 6.684897 6.680493 5.672695 39 H 4.830825 5.931407 6.858777 6.862706 5.959879 40 H 4.466456 3.326768 2.105910 2.543611 3.903892 41 H 3.999991 2.691995 2.109721 3.207824 4.373788 42 H 4.076038 2.806181 2.111421 3.104854 4.292729 6 7 8 9 10 6 C 0.000000 7 C 1.488661 0.000000 8 Si 2.871498 1.938440 0.000000 9 C 3.454852 3.057703 1.883212 0.000000 10 C 4.437447 3.103298 1.878347 3.082284 0.000000 11 C 3.626996 3.189657 1.884395 3.064538 3.076928 12 Si 2.853585 1.947546 3.350953 4.878441 3.767969 13 C 4.325209 3.090503 4.094648 5.496106 3.662561 14 C 3.208849 3.100331 4.899372 6.139339 5.584241 15 C 3.897722 3.169963 3.818836 5.628359 4.121458 16 C 4.275878 5.764505 6.761062 6.619853 8.553657 17 H 2.155707 2.765601 3.261873 4.277616 4.858537 18 H 3.386794 4.662498 5.341703 5.726592 7.114493 19 H 3.384691 4.649916 5.911658 5.561527 7.475128 20 H 2.150981 2.742224 4.156693 4.040045 5.389403 21 H 2.087840 1.093929 2.420879 3.081954 3.209634 22 H 4.466180 4.021893 2.483128 1.088081 3.303094 23 H 3.172077 3.272068 2.504465 1.088142 4.038645 24 H 3.754119 3.257923 2.499675 1.088034 3.287333 25 H 5.262124 4.043080 2.461899 3.234733 1.088424 26 H 4.662617 3.267111 2.502591 3.337876 1.087229 27 H 4.787483 3.405554 2.507790 4.041792 1.086736 28 H 4.644618 4.100488 2.456572 3.337538 3.159132 29 H 3.866365 3.384111 2.522889 4.028191 3.408100 30 H 3.511532 3.528120 2.510342 3.187561 4.024610 31 H 5.153620 4.038987 5.093152 6.566461 4.588934 32 H 4.783799 3.376315 3.839436 5.277835 2.945318 33 H 4.397164 3.250911 4.392277 5.479745 4.023521 34 H 4.281044 4.048682 5.747113 7.104318 6.203492 35 H 3.273259 3.270612 5.184389 6.156692 5.886299 36 H 3.048249 3.376746 5.119322 6.298161 6.086584 37 H 3.741315 3.405538 4.029788 5.738941 4.717692 38 H 4.357477 3.419499 3.497436 5.377379 3.487893 39 H 4.808931 4.103710 4.855049 6.672010 4.939876 40 H 4.743496 6.204608 7.253385 6.911597 9.009261 41 H 4.740445 6.201694 6.922307 6.673984 8.774816 42 H 4.731634 6.195335 7.339100 7.418380 9.084863 11 12 13 14 15 11 C 0.000000 12 Si 4.176670 0.000000 13 C 5.298909 1.878371 0.000000 14 C 5.622820 1.884910 3.064537 0.000000 15 C 3.802487 1.881440 3.097256 3.072080 0.000000 16 C 6.806889 6.738364 8.352286 6.090494 7.402648 17 H 2.753161 3.447280 5.223554 3.975027 3.336391 18 H 4.832723 5.446350 7.264204 5.246453 5.531294 19 H 6.680157 5.789874 6.989346 5.182480 7.051792 20 H 5.445114 3.988107 4.819504 3.890298 5.569632 21 H 4.038722 2.419995 2.947508 3.393742 3.980162 22 H 3.252014 5.739466 6.263197 7.120692 6.281100 23 H 3.297428 5.190599 6.078333 6.196239 5.942103 24 H 4.023183 5.040407 5.373020 6.219386 6.080978 25 H 3.293123 4.826261 4.707068 6.647089 4.995906 26 H 4.036336 3.887973 3.356011 5.596101 4.631205 27 H 3.276273 3.499016 3.303276 5.381383 3.494502 28 H 1.088924 5.062857 5.958694 6.623125 4.583036 29 H 1.086332 3.849081 5.062387 5.273214 3.029624 30 H 1.086934 4.705526 6.038993 5.886141 4.405983 31 H 6.126452 2.465444 1.088545 3.219092 3.324895 32 H 5.035914 2.511815 1.085089 4.030306 3.310880 33 H 5.854178 2.495251 1.088134 3.301581 4.047420 34 H 6.398480 2.472950 3.230879 1.088204 3.295987 35 H 6.168220 2.504277 3.300640 1.088066 4.030093 36 H 5.557062 2.512845 4.027773 1.087275 3.268666 37 H 3.617994 2.508424 4.053519 3.298582 1.088010 38 H 3.337761 2.507875 3.324367 4.034447 1.086827 39 H 4.843906 2.468970 3.298257 3.255518 1.088404 40 H 7.511202 7.261167 8.742016 6.545393 8.129448 41 H 6.746563 7.300819 8.963796 6.851042 7.794820 42 H 7.299425 6.883372 8.549467 6.008558 7.438701 16 17 18 19 20 16 C 0.000000 17 H 4.553978 0.000000 18 H 2.585524 2.443034 0.000000 19 H 2.615708 4.857390 4.118359 0.000000 20 H 4.571668 4.278553 4.856517 2.443435 0.000000 21 H 6.168765 3.797590 5.463318 4.595318 2.311472 22 H 7.429062 4.985307 6.428137 6.527855 5.113183 23 H 5.715363 3.964802 4.992054 4.835750 3.752833 24 H 6.965430 5.007942 6.389976 5.509393 3.762144 25 H 9.208759 5.519582 7.719752 8.211720 6.210620 26 H 8.836426 5.494341 7.658368 7.450516 5.186615 27 H 8.948962 4.933805 7.320585 8.004320 5.933823 28 H 7.734324 3.807740 5.764669 7.611178 6.334162 29 H 7.048358 2.612912 4.859901 7.069252 5.847245 30 H 6.049522 2.399488 4.056977 6.217525 5.365643 31 H 8.989453 5.887435 7.875122 7.706319 5.652629 32 H 8.977531 5.521534 7.734271 7.648697 5.396646 33 H 8.320408 5.694957 7.553350 6.656521 4.382232 34 H 6.984437 4.832505 6.100310 6.155421 4.908344 35 H 5.963058 4.543418 5.572598 4.653660 3.302406 36 H 5.298531 3.458568 4.383069 4.807293 4.004902 37 H 6.762625 2.651862 4.701613 6.778861 5.640910 38 H 8.046161 3.699814 6.059525 7.674631 6.061151 39 H 8.128916 4.274918 6.301585 7.794269 6.336950 40 H 1.077774 5.391762 3.617142 2.232199 4.544439 41 H 1.079080 4.691702 2.517050 3.428282 5.256459 42 H 1.079538 4.808507 2.733796 3.261293 5.139668 21 22 23 24 25 21 H 0.000000 22 H 4.088450 0.000000 23 H 3.405290 1.751547 0.000000 24 H 2.899608 1.751814 1.758767 0.000000 25 H 4.152054 3.083991 4.248265 3.508060 0.000000 26 H 3.006648 3.661951 4.332904 3.177427 1.750678 27 H 3.669111 4.285042 4.913489 4.313612 1.749553 28 H 4.828145 3.164031 3.710771 4.309305 3.007533 29 H 4.350039 4.293483 4.263413 4.907562 3.756601 30 H 4.405922 3.396656 3.055040 4.223590 4.224139 31 H 3.965530 7.322578 7.126967 6.461373 5.595014 32 H 3.254787 5.893418 6.014223 5.178620 3.905205 33 H 2.743748 6.304177 6.043937 5.152453 5.047853 34 H 4.306892 8.054463 7.226537 7.170436 7.272754 35 H 3.242825 7.195098 6.178475 6.068265 6.954465 36 H 3.877731 7.274521 6.187961 6.508932 7.100917 37 H 4.374144 6.385365 5.874719 6.323322 5.516328 38 H 4.205600 5.871735 5.829558 5.888171 4.232384 39 H 4.801211 7.325190 7.007995 7.066440 5.811650 40 H 6.435805 7.739151 5.990420 7.113430 9.666301 41 H 6.685483 7.362274 5.697941 7.133541 9.328404 42 H 6.659621 8.257583 6.575126 7.781872 9.800743 26 27 28 29 30 26 H 0.000000 27 H 1.758240 0.000000 28 H 4.189621 3.383820 0.000000 29 H 4.388963 3.254915 1.746917 0.000000 30 H 4.903532 4.320990 1.744408 1.764153 0.000000 31 H 4.314482 4.059436 6.784152 5.743252 6.874133 32 H 2.626493 2.479364 5.521356 4.840433 5.908414 33 H 3.462598 3.919192 6.523302 5.780765 6.522104 34 H 6.189526 5.844869 7.358450 5.919942 6.737785 35 H 5.727203 5.838491 7.164643 5.980591 6.386351 36 H 6.240332 5.915431 6.611883 5.176903 5.640638 37 H 5.341829 4.211386 4.478649 2.765454 3.991788 38 H 4.143286 2.722024 3.917210 2.530712 4.134366 39 H 5.359264 4.180101 5.563578 4.002939 5.454734 40 H 9.183425 9.482328 8.420936 7.836667 6.786815 41 H 9.150725 9.199775 7.589149 7.042334 5.868931 42 H 9.385008 9.371106 8.271853 7.391175 6.580500 31 32 33 34 35 31 H 0.000000 32 H 1.750048 0.000000 33 H 1.750665 1.756331 0.000000 34 H 3.007343 4.227406 3.559094 0.000000 35 H 3.539386 4.321425 3.169630 1.750921 0.000000 36 H 4.219027 4.912146 4.318222 1.750394 1.760260 37 H 4.317424 4.325309 4.915109 3.624838 4.295489 38 H 3.649848 3.173299 4.318924 4.288892 4.908222 39 H 3.158693 3.583676 4.303952 3.108288 4.269536 40 H 9.400958 9.393571 8.579079 7.448562 6.243970 41 H 9.647289 9.499376 8.993717 7.764562 6.816765 42 H 9.074830 9.248915 8.572603 6.787987 5.943711 36 37 38 39 40 36 H 0.000000 37 H 3.125389 0.000000 38 H 4.289833 1.758482 0.000000 39 H 3.521228 1.748408 1.749585 0.000000 40 H 5.851885 7.580725 8.778596 8.856111 0.000000 41 H 6.040815 7.080289 8.341429 8.578584 1.760664 42 H 5.110219 6.741569 8.178314 8.051243 1.764842 41 42 41 H 0.000000 42 H 1.774000 0.000000 Interatomic angles: C1-C2-N3=121.5472 C2-N3-C4=119.5422 N3-C4-C5=121.4241 C2-C1-C6=120.5182 C1-C6-C7=122.2712 C6-C7-Si8=113.1812 C7-Si8-C9=106.2703 C7-Si8-C10=108.7829 C9-Si8-C10=110.0528 C7-Si8-C11=113.0929 C9-Si8-C11=108.8572 C10-Si8-C11=109.7174 C6-C7-Si12=111.593 Si8-C7-Si12=119.1554 C7-Si12-C13=107.7457 C7-Si12-C14=107.9792 C13-Si12-C14=109.0414 C7-Si12-C15=111.7527 C13-Si12-C15=110.9299 C14-Si12-C15=109.3063 C2-N3-C16=119.5263 C4-N3-C16=120.9273 C2-C1-H17=118.9484 C6-C1-H17=120.5312 C1-C2-H18=121.9273 N3-C2-H18=116.5253 N3-C4-H19=116.795 C5-C4-H19=121.7807 C4-C5-H20=118.9653 C6-C7-H21=106.8904 Si8-C7-H21=102.341 Si12-C7-H21=101.737 Si8-C9-H22=110.5046 Si8-C9-H23=112.0983 H22-C9-H23=107.1928 Si8-C9-H24=111.7429 H22-C9-H24=107.2242 H23-C9-H24=107.8392 Si8-C10-H25=109.2504 Si8-C10-H26=112.3434 H25-C10-H26=107.1563 Si8-C10-H27=112.7662 H25-C10-H27=107.0918 H26-C10-H27=107.9521 Si8-C11-H28=108.4389 Si8-C11-H29=113.5208 H28-C11-H29=106.8515 Si8-C11-H30=112.5274 H28-C11-H30=106.5874 H29-C11-H30=108.5349 Si12-C13-H31=109.5022 Si12-C13-H32=113.1642 H31-C13-H32=107.2447 Si12-C13-H33=111.7378 H31-C13-H33=107.0821 H32-C13-H33=107.8348 Si12-C14-H34=109.6337 Si12-C14-H35=111.9708 H34-C14-H35=107.1339 Si12-C14-H36=112.6632 H34-C14-H36=107.1435 H35-C14-H36=108.0333 Si12-C15-H37=112.5285 Si12-C15-H38=112.5516 H37-C15-H38=107.9105 Si12-C15-H39=109.5632 H37-C15-H39=106.9012 H38-C15-H39=107.0896 N3-C16-H40=108.8329 N3-C16-H41=109.0581 H40-C16-H41=109.4344 N3-C16-H42=109.166 H40-C16-H42=109.785 H41-C16-H42=110.5353 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.403962 -0.144881 0.952072 2 6 0 2.755686 -0.153521 1.106950 3 7 0 3.587362 -0.026826 0.053149 4 6 0 3.075298 0.113827 -1.182741 5 6 0 1.729535 0.131041 -1.396494 6 6 0 0.831806 0.006028 -0.325028 7 6 0 -0.641117 0.008079 -0.540907 8 14 0 -1.487104 -1.664481 -0.046539 9 6 0 -0.687307 -2.995454 -1.112053 10 6 0 -3.322561 -1.550050 -0.428887 11 6 0 -1.242236 -2.108494 1.768354 12 14 0 -1.447344 1.685281 0.033484 13 6 0 -2.913932 2.029362 -1.088570 14 6 0 -0.168521 3.051955 -0.189452 15 6 0 -1.981075 1.620901 1.836482 16 6 0 5.064988 -0.028166 0.276747 17 1 0 0.784341 -0.245523 1.815426 18 1 0 3.214331 -0.263210 2.066930 19 1 0 3.774049 0.208184 -1.985894 20 1 0 1.365424 0.238809 -2.395724 21 1 0 -0.803826 0.041761 -1.622143 22 1 0 -1.122463 -3.969074 -0.896132 23 1 0 0.383086 -3.074717 -0.933085 24 1 0 -0.834632 -2.804858 -2.173084 25 1 0 -3.780100 -2.527525 -0.287934 26 1 0 -3.512783 -1.252162 -1.457063 27 1 0 -3.845478 -0.855595 0.223252 28 1 0 -1.881329 -2.957973 2.004366 29 1 0 -1.516131 -1.309080 2.451023 30 1 0 -0.223208 -2.416383 1.987920 31 1 0 -3.314640 3.017615 -0.870124 32 1 0 -3.724053 1.318623 -0.962193 33 1 0 -2.627815 2.025366 -2.138407 34 1 0 -0.623317 4.016890 0.025609 35 1 0 0.207582 3.095074 -1.209538 36 1 0 0.682285 2.942623 0.478636 37 1 0 -1.148791 1.431210 2.511084 38 1 0 -2.739222 0.864109 2.019979 39 1 0 -2.409503 2.579182 2.124178 40 1 0 5.561418 -0.073825 -0.678800 41 1 0 5.332023 -0.894633 0.861846 42 1 0 5.346329 0.877925 0.791769 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5559585 0.3054214 0.2446485 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1426.3896502094 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.68022691 A.U. after 10 cycles Convg = 0.4966D-08 -V/T = 2.0050 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000070394 0.003471259 -0.000038693 2 6 0.000002684 0.000027771 0.000004756 3 7 0.000032046 -0.000042822 0.000003261 4 6 -0.000004803 0.000007802 -0.000021178 5 6 0.000011437 0.000023198 0.000027736 6 6 -0.001016854 -0.005348763 0.000001622 7 6 0.003330535 0.002489246 -0.000121453 8 14 -0.000089482 0.000014771 0.000115209 9 6 0.000011602 0.000012805 -0.000031966 10 6 -0.000005389 -0.000003545 0.000002160 11 6 -0.000013830 -0.000042012 -0.000020770 12 14 -0.002138471 -0.000578124 0.000049938 13 6 -0.000052165 -0.000011003 -0.000017586 14 6 0.000036305 0.000001427 -0.000000903 15 6 0.000018215 0.000043293 0.000032989 16 6 -0.000028426 0.000027048 -0.000002709 17 1 -0.000001878 -0.000027509 -0.000008179 18 1 -0.000002038 -0.000002548 0.000009827 19 1 -0.000001801 -0.000004252 -0.000002514 20 1 -0.000030223 0.000016141 0.000026897 21 1 0.000004985 -0.000017869 -0.000018548 22 1 0.000009666 -0.000003387 -0.000016174 23 1 -0.000028922 -0.000030646 -0.000009273 24 1 0.000005419 0.000031931 0.000026872 25 1 0.000000795 -0.000003135 -0.000004494 26 1 0.000017321 0.000012391 0.000005646 27 1 0.000003608 -0.000002526 0.000001754 28 1 0.000004058 0.000001289 -0.000007172 29 1 0.000003791 -0.000017385 -0.000002212 30 1 -0.000020056 -0.000023298 -0.000039854 31 1 -0.000030111 -0.000013047 -0.000016838 32 1 0.000016739 -0.000039407 0.000008865 33 1 0.000003814 0.000026419 0.000006994 34 1 0.000015231 -0.000000849 -0.000013200 35 1 -0.000003486 0.000007226 0.000014726 36 1 -0.000005396 0.000020891 -0.000020089 37 1 0.000004771 -0.000012811 0.000035796 38 1 0.000019320 0.000000582 0.000025824 39 1 -0.000009344 0.000001686 0.000014668 40 1 -0.000000505 0.000002555 -0.000001924 41 1 0.000011899 -0.000013509 0.000005432 42 1 -0.000010665 -0.000001283 -0.000005241 ------------------------------------------------------------------- Cartesian Forces: Max 0.005348763 RMS 0.000712545 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000044( 1) 3 N 2 -0.000002( 2) 1 0.000179( 42) 4 C 3 -0.000037( 3) 2 0.000015( 43) 1 0.000212( 82) 0 5 C 4 -0.000055( 4) 3 -0.000021( 44) 2 0.000085( 83) 0 6 C 1 0.000059( 5) 2 0.000229( 45) 3 0.000261( 84) 0 7 C 6 0.000017( 6) 1 -0.000236( 46) 2 0.000158( 85) 0 8 Si 7 0.000076( 7) 6 0.000361( 47) 1 -0.000156( 86) 0 9 C 8 -0.000020( 8) 7 0.000033( 48) 6 -0.000043( 87) 0 10 C 8 -0.000003( 9) 7 -0.000064( 49) 6 0.000052( 88) 0 11 C 8 0.000018( 10) 7 0.000444( 50) 6 0.000088( 89) 0 12 Si 7 -0.000031( 11) 6 -0.000500( 51) 1 -0.007450( 90) 0 13 C 12 -0.000021( 12) 7 -0.000032( 52) 6 0.000194( 91) 0 14 C 12 0.000019( 13) 7 0.000110( 53) 6 0.000124( 92) 0 15 C 12 -0.000049( 14) 7 -0.000081( 54) 6 0.000380( 93) 0 16 C 3 -0.000003( 15) 2 -0.000072( 55) 1 -0.000013( 94) 0 17 H 1 0.000006( 16) 2 0.000013( 56) 3 -0.000049( 95) 0 18 H 2 0.000007( 17) 1 0.000015( 57) 6 0.000004( 96) 0 19 H 4 -0.000003( 18) 3 0.000002( 58) 2 0.000008( 97) 0 20 H 5 -0.000039( 19) 4 -0.000021( 59) 3 -0.000028( 98) 0 21 H 7 0.000011( 20) 6 0.000034( 60) 1 0.000034( 99) 0 22 H 9 0.000006( 21) 8 0.000000( 61) 7 0.000035( 100) 0 23 H 9 -0.000006( 22) 8 0.000016( 62) 7 0.000080( 101) 0 24 H 9 0.000001( 23) 8 -0.000027( 63) 7 0.000076( 102) 0 25 H 10 0.000004( 24) 8 0.000007( 64) 7 -0.000003( 103) 0 26 H 10 0.000017( 25) 8 -0.000022( 65) 7 -0.000018( 104) 0 27 H 10 -0.000005( 26) 8 0.000001( 66) 7 0.000002( 105) 0 28 H 11 0.000002( 27) 8 -0.000014( 67) 7 -0.000009( 106) 0 29 H 11 -0.000016( 28) 8 0.000010( 68) 7 0.000014( 107) 0 30 H 11 -0.000029( 29) 8 0.000053( 69) 7 -0.000060( 108) 0 31 H 13 -0.000002( 30) 12 -0.000005( 70) 7 -0.000071( 109) 0 32 H 13 0.000014( 31) 12 -0.000020( 71) 7 -0.000076( 110) 0 33 H 13 0.000002( 32) 12 -0.000003( 72) 7 -0.000053( 111) 0 34 H 14 0.000002( 33) 12 -0.000013( 73) 7 -0.000037( 112) 0 35 H 14 0.000000( 34) 12 0.000031( 74) 7 -0.000014( 113) 0 36 H 14 -0.000015( 35) 12 0.000013( 75) 7 -0.000047( 114) 0 37 H 15 0.000029( 36) 12 -0.000051( 76) 7 -0.000013( 115) 0 38 H 15 -0.000024( 37) 12 -0.000032( 77) 7 0.000029( 116) 0 39 H 15 -0.000002( 38) 12 0.000016( 78) 7 -0.000030( 117) 0 40 H 16 -0.000002( 39) 3 -0.000003( 79) 2 0.000005( 118) 0 41 H 16 0.000005( 40) 3 0.000007( 80) 2 0.000034( 119) 0 42 H 16 0.000001( 41) 3 -0.000011( 81) 2 0.000020( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.007450464 RMS 0.000687499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 9 out of a maximum of 130 on scan point 25 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 3 4 5 6 7 8 9 Trust test= 1.06D+00 RLast= 6.35D-02 DXMaxT set to 1.20D-01 Eigenvalues --- -0.00008 0.00259 0.00443 0.00542 0.00659 Eigenvalues --- 0.00817 0.01435 0.02894 0.03635 0.04210 Eigenvalues --- 0.05354 0.07198 0.07904 0.08003 0.08151 Eigenvalues --- 0.08235 0.08306 0.08410 0.08890 0.09078 Eigenvalues --- 0.09127 0.09221 0.09538 0.09980 0.10084 Eigenvalues --- 0.10674 0.11729 0.12997 0.13546 0.16235 Eigenvalues --- 0.17426 0.17803 0.18325 0.18556 0.18758 Eigenvalues --- 0.18972 0.19572 0.19925 0.20043 0.20268 Eigenvalues --- 0.20687 0.21822 0.22030 0.22955 0.23256 Eigenvalues --- 0.24466 0.24812 0.26818 0.28410 0.29503 Eigenvalues --- 0.29966 0.30220 0.30422 0.30752 0.31263 Eigenvalues --- 0.31688 0.31784 0.32092 0.32500 0.32735 Eigenvalues --- 0.33205 0.33336 0.33448 0.33736 0.33925 Eigenvalues --- 0.34154 0.34217 0.34819 0.35123 0.35194 Eigenvalues --- 0.35681 0.36392 0.36551 0.37452 0.37619 Eigenvalues --- 0.38194 0.38396 0.38414 0.38428 0.38472 Eigenvalues --- 0.38509 0.38529 0.38573 0.38626 0.38643 Eigenvalues --- 0.38704 0.38879 0.39141 0.39290 0.39422 Eigenvalues --- 0.39605 0.39912 0.40222 0.40627 0.40821 Eigenvalues --- 0.41177 0.41257 0.41307 0.41313 0.41609 Eigenvalues --- 0.43450 0.44861 0.47059 0.47285 0.49143 Eigenvalues --- 0.51167 0.51789 0.54065 0.56293 0.58162 Eigenvalues --- 0.61626 0.68744 0.74294 0.78114 0.83995 Eigenvalues --- 1.15580 2.15723 3.50401 24.157771000.00000 RFO step: Lambda=-8.35184798D-05. Quartic linear search produced a step of 0.28399. Maximum step size ( 0.120) exceeded in Quadratic search. -- Step size scaled by 0.006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57115 0.00004 0.00003 0.00025 0.00028 2.57143 r2 2.54814 0.00000 -0.00005 -0.00032 -0.00037 2.54777 r3 2.54196 -0.00004 0.00008 0.00030 0.00038 2.54234 r4 2.57521 -0.00006 -0.00005 -0.00023 -0.00028 2.57493 r5 2.65983 0.00006 -0.00004 -0.00027 -0.00031 2.65953 r6 2.81316 0.00002 -0.00002 0.00014 0.00013 2.81329 r7 3.66312 0.00008 -0.00003 0.00007 0.00004 3.66316 r8 3.55875 -0.00002 0.00000 -0.00009 -0.00009 3.55867 r9 3.54956 0.00000 0.00010 -0.00009 0.00001 3.54957 r10 3.56099 0.00002 -0.00001 0.00010 0.00008 3.56107 r11 3.68033 -0.00003 0.00014 -0.00013 0.00001 3.68034 r12 3.54961 -0.00002 0.00002 -0.00010 -0.00008 3.54953 r13 3.56196 0.00002 0.00002 0.00003 0.00006 3.56202 r14 3.55541 -0.00005 0.00008 -0.00015 -0.00007 3.55533 r15 2.82410 0.00000 -0.00001 0.00000 -0.00002 2.82408 r16 2.01718 0.00001 0.00003 -0.00007 -0.00004 2.01714 r17 2.02117 0.00001 -0.00001 -0.00007 -0.00008 2.02108 r18 2.01963 0.00000 0.00002 0.00007 0.00009 2.01972 r19 2.02002 -0.00004 0.00001 -0.00003 -0.00002 2.02000 r20 2.06723 0.00001 -0.00010 0.00008 -0.00002 2.06721 r21 2.05618 0.00001 0.00001 0.00001 0.00002 2.05619 r22 2.05629 -0.00001 -0.00002 0.00001 -0.00001 2.05628 r23 2.05609 0.00000 0.00001 -0.00002 0.00000 2.05608 r24 2.05682 0.00000 -0.00001 0.00001 0.00000 2.05682 r25 2.05457 0.00002 -0.00002 -0.00001 -0.00003 2.05454 r26 2.05363 0.00000 0.00002 0.00002 0.00004 2.05367 r27 2.05777 0.00000 -0.00001 0.00001 0.00000 2.05776 r28 2.05287 -0.00002 -0.00001 0.00001 0.00000 2.05287 r29 2.05401 -0.00003 0.00002 -0.00001 0.00001 2.05401 r30 2.05705 0.00000 0.00000 0.00002 0.00001 2.05707 r31 2.05052 0.00001 -0.00005 0.00000 -0.00006 2.05046 r32 2.05627 0.00000 0.00003 -0.00003 0.00000 2.05628 r33 2.05641 0.00000 0.00001 -0.00001 0.00000 2.05641 r34 2.05615 0.00000 -0.00001 0.00000 -0.00001 2.05614 r35 2.05465 -0.00001 0.00000 0.00000 0.00000 2.05465 r36 2.05604 0.00003 -0.00001 -0.00001 -0.00002 2.05602 r37 2.05381 -0.00002 -0.00006 0.00010 0.00004 2.05384 r38 2.05678 0.00000 0.00000 0.00000 0.00000 2.05679 r39 2.03670 0.00000 0.00003 0.00012 0.00015 2.03684 r40 2.03917 0.00000 -0.00003 -0.00024 -0.00027 2.03890 r41 2.04003 0.00000 0.00002 0.00013 0.00015 2.04018 a1 2.12140 0.00018 -0.00001 0.00003 0.00002 2.12142 a2 2.08641 0.00001 0.00000 -0.00001 -0.00001 2.08639 a3 2.11925 -0.00002 0.00001 -0.00002 -0.00001 2.11924 a4 2.10344 0.00023 0.00000 0.00002 0.00002 2.10346 a5 2.13403 -0.00024 -0.00004 0.00023 0.00019 2.13422 a6 1.97538 0.00036 -0.00037 0.00077 0.00040 1.97578 a7 1.85477 0.00003 0.00037 -0.00014 0.00024 1.85500 a8 1.89862 -0.00006 -0.00025 0.00036 0.00011 1.89873 a9 1.97384 0.00044 -0.00045 0.00059 0.00014 1.97398 a10 1.94767 -0.00050 -0.00042 -0.00111 -0.00152 1.94614 a11 1.88052 -0.00003 -0.00003 0.00062 0.00059 1.88111 a12 1.88459 0.00011 -0.00008 -0.00011 -0.00019 1.88440 a13 1.95045 -0.00008 0.00015 -0.00024 -0.00009 1.95036 a14 2.08613 -0.00007 0.00022 0.00127 0.00148 2.08761 a15 2.07604 0.00001 -0.00005 -0.00008 -0.00013 2.07591 a16 2.12803 0.00001 -0.00004 -0.00022 -0.00026 2.12778 a17 2.03846 0.00000 -0.00005 -0.00019 -0.00023 2.03823 a18 2.07634 -0.00002 0.00002 0.00006 0.00008 2.07641 a19 1.86559 0.00003 0.00029 -0.00001 0.00028 1.86587 a20 1.92867 0.00000 -0.00030 0.00007 -0.00023 1.92844 a21 1.95648 0.00002 0.00035 -0.00025 0.00009 1.95658 a22 1.95028 -0.00003 -0.00006 0.00015 0.00010 1.95038 a23 1.90678 0.00001 0.00009 -0.00018 -0.00009 1.90669 a24 1.96076 -0.00002 -0.00004 0.00031 0.00026 1.96103 a25 1.96814 0.00000 -0.00001 -0.00020 -0.00022 1.96792 a26 1.89262 -0.00001 0.00023 -0.00028 -0.00005 1.89257 a27 1.98131 0.00001 -0.00009 0.00016 0.00007 1.98138 a28 1.96397 0.00005 -0.00006 0.00008 0.00002 1.96399 a29 1.91117 -0.00001 0.00007 -0.00024 -0.00016 1.91101 a30 1.97509 -0.00002 0.00010 0.00016 0.00026 1.97535 a31 1.95019 0.00000 -0.00017 0.00003 -0.00014 1.95005 a32 1.91347 -0.00001 -0.00014 0.00009 -0.00005 1.91342 a33 1.95426 0.00003 0.00013 -0.00001 0.00012 1.95438 a34 1.96634 0.00001 -0.00002 -0.00006 -0.00009 1.96626 a35 1.96399 -0.00005 0.00022 0.00005 0.00027 1.96426 a36 1.96440 -0.00003 -0.00029 0.00020 -0.00009 1.96431 a37 1.91224 0.00002 0.00019 -0.00045 -0.00026 1.91198 a38 1.89949 0.00000 0.00004 0.00013 0.00017 1.89966 a39 1.90342 0.00001 -0.00008 -0.00047 -0.00055 1.90287 a40 1.90531 -0.00001 0.00003 0.00031 0.00034 1.90564 d1 0.00181 0.00021 -0.00006 0.00014 0.00009 0.00190 d2 -0.00035 0.00009 0.00006 -0.00025 -0.00019 -0.00054 d3 -0.00661 0.00026 0.00000 0.00007 0.00007 -0.00654 d4 3.13127 0.00016 0.00052 0.00013 0.00065 3.13192 d6 5.24674 -0.00004 -0.00031 -0.00114 -0.00145 5.24529 d7 3.17923 0.00005 -0.00017 -0.00139 -0.00157 3.17766 d8 1.04698 0.00009 0.00012 -0.00131 -0.00119 1.04580 d10 2.57508 0.00019 0.00074 0.00306 0.00380 2.57889 d11 0.52179 0.00012 0.00079 0.00308 0.00387 0.52567 d12 4.70627 0.00038 0.00131 0.00256 0.00387 4.71015 d13 3.13064 -0.00001 -0.00081 -0.00594 -0.00675 3.12389 d14 3.14451 -0.00005 -0.00012 -0.00082 -0.00094 3.14356 d15 3.13773 0.00000 0.00005 0.00026 0.00031 3.13804 d16 3.14425 0.00001 0.00006 -0.00008 -0.00003 3.14422 d17 3.14821 -0.00003 0.00000 0.00031 0.00031 3.14852 d18 9.51928 0.00003 0.00015 -0.00087 -0.00072 9.51856 d19 3.15201 0.00004 0.00174 0.00312 0.00486 3.15687 d20 1.06632 0.00008 0.00175 0.00333 0.00508 1.07139 d21 5.23433 0.00008 0.00144 0.00333 0.00478 5.23910 d22 3.00280 0.00000 -0.00113 -0.00041 -0.00154 3.00126 d23 0.92981 -0.00002 -0.00113 -0.00054 -0.00166 0.92815 d24 5.07901 0.00000 -0.00102 -0.00074 -0.00176 5.07725 d25 2.97432 -0.00001 -0.00111 -0.00066 -0.00177 2.97255 d26 0.90471 0.00001 -0.00119 -0.00051 -0.00170 0.90301 d27 5.02771 -0.00006 -0.00087 -0.00088 -0.00175 5.02596 d28 3.25835 -0.00007 -0.00152 -0.00286 -0.00438 3.25397 d29 1.17133 -0.00008 -0.00167 -0.00279 -0.00446 1.16687 d30 5.32603 -0.00005 -0.00153 -0.00304 -0.00457 5.32145 d31 3.03965 -0.00004 -0.00084 -0.00278 -0.00362 3.03603 d32 0.96682 -0.00001 -0.00082 -0.00277 -0.00359 0.96323 d33 5.12037 -0.00005 -0.00094 -0.00269 -0.00363 5.11674 d34 1.05125 -0.00001 -0.00047 -0.00068 -0.00115 1.05010 d35 -1.08140 0.00003 -0.00047 -0.00089 -0.00136 -1.08276 d36 3.12433 -0.00003 -0.00035 -0.00077 -0.00112 3.12321 d37 -3.29477 0.00000 -0.01009 -0.07067 -0.08075 -3.37552 d38 0.90581 0.00003 -0.00983 -0.06897 -0.07880 0.82701 d39 -1.20364 0.00002 -0.00973 -0.06834 -0.07807 -1.28171 d5 11.47232 -0.00016 0.00091 -0.00054 0.00037 11.47269 d9 7.59218 -0.00745 0.00000 0.00000 0.00000 7.59218 Item Value Threshold Converged? Maximum Force 0.000500 0.002500 YES RMS Force 0.000101 0.001667 YES Maximum Displacement 0.080751 0.010000 NO RMS Displacement 0.012624 0.006667 NO Predicted change in Energy=-1.533523D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.360743( 1) 3 3 N 2 1.348222( 2) 1 121.549( 42) 4 4 C 3 1.345347( 3) 2 119.541( 43) 1 0.109( 82) 0 5 5 C 4 1.362593( 4) 3 121.423( 44) 2 -0.031( 83) 0 6 6 C 1 1.407362( 5) 2 120.520( 45) 3 -0.375( 84) 0 7 7 C 6 1.488728( 6) 1 122.282( 46) 2 179.446( 85) 0 8 8 Si 7 1.938462( 7) 6 113.204( 47) 1 657.337( 86) 0 9 9 C 8 1.883166( 8) 7 106.284( 48) 6 300.533( 87) 0 10 10 C 8 1.878352( 9) 7 108.789( 49) 6 182.067( 88) 0 11 11 C 8 1.884440( 10) 7 113.101( 50) 6 59.920( 89) 0 12 12 Si 7 1.947550( 11) 6 111.506( 51) 1 435.000( 90) 0 13 13 C 12 1.878330( 12) 7 107.780( 52) 6 147.759( 91) 0 14 14 C 12 1.884939( 13) 7 107.968( 53) 6 30.118( 92) 0 15 15 C 12 1.881401( 14) 7 111.748( 54) 6 269.871( 93) 0 16 16 C 3 1.494440( 15) 2 119.611( 55) 1 178.986( 94) 0 17 17 H 1 1.067423( 16) 2 118.941( 56) 3 180.113( 95) 0 18 18 H 2 1.069511( 17) 1 121.913( 57) 6 179.796( 96) 0 19 19 H 4 1.068790( 18) 3 116.782( 58) 2 180.151( 97) 0 20 20 H 5 1.068940( 19) 4 118.970( 59) 3 180.397( 98) 0 21 21 H 7 1.093920( 20) 6 106.906( 60) 1 545.373( 99) 0 22 22 H 9 1.088091( 21) 8 110.491( 61) 7 180.876(100) 0 23 23 H 9 1.088135( 22) 8 112.104( 62) 7 61.386(101) 0 24 24 H 9 1.088032( 23) 8 111.748( 63) 7 300.179(102) 0 25 25 H 10 1.088423( 24) 8 109.245( 64) 7 171.960(103) 0 26 26 H 10 1.087216( 25) 8 112.358( 65) 7 53.179(104) 0 27 27 H 10 1.086756( 26) 8 112.754( 66) 7 290.905(105) 0 28 28 H 11 1.088922( 27) 8 108.436( 67) 7 170.315(106) 0 29 29 H 11 1.086330( 28) 8 113.525( 68) 7 51.738(107) 0 30 30 H 11 1.086937( 29) 8 112.528( 69) 7 287.966(108) 0 31 31 H 13 1.088552( 30) 12 109.493( 70) 7 186.439(109) 0 32 32 H 13 1.085059( 31) 12 113.179( 71) 7 66.857(110) 0 33 33 H 13 1.088136( 32) 12 111.730( 72) 7 304.897(111) 0 34 34 H 14 1.088207( 33) 12 109.631( 73) 7 173.952(112) 0 35 35 H 14 1.088062( 34) 12 111.978( 74) 7 55.189(113) 0 36 36 H 14 1.087274( 35) 12 112.658( 75) 7 293.168(114) 0 37 37 H 15 1.088000( 36) 12 112.544( 76) 7 60.166(115) 0 38 38 H 15 1.086846( 37) 12 112.547( 77) 7 -62.038(116) 0 39 39 H 15 1.088406( 38) 12 109.548( 78) 7 178.947(117) 0 40 40 H 16 1.077852( 39) 3 108.843( 79) 2 -193.403(118) 0 41 41 H 16 1.078937( 40) 3 109.026( 80) 2 47.384(119) 0 42 42 H 16 1.079618( 41) 3 109.185( 81) 2 -73.436(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.360743 3 7 0 1.148951 0.000000 2.066161 4 6 0 2.326640 0.002223 1.415774 5 6 0 2.386391 0.003861 0.054493 6 6 0 1.212354 0.007927 -0.714705 7 6 0 1.258247 -0.003943 -2.202677 8 14 0 0.482179 -1.602128 -2.978020 9 6 0 1.472893 -3.052818 -2.299568 10 6 0 0.661841 -1.517024 -4.845821 11 6 0 -1.331625 -1.838090 -2.524642 12 14 0 0.791503 1.734926 -2.945266 13 6 0 1.765375 1.959562 -4.535622 14 6 0 1.320218 3.056029 -1.709085 15 6 0 -1.056915 1.883927 -3.262794 16 6 0 1.098537 0.023000 3.559573 17 1 0 -0.934122 0.001841 -0.516533 18 1 0 -0.907856 -0.002709 1.926113 19 1 0 3.209480 -0.000383 2.018186 20 1 0 3.343368 -0.000871 -0.421747 21 1 0 2.310656 -0.092293 -2.487794 22 1 0 1.101421 -3.991179 -2.706299 23 1 0 1.405906 -3.123213 -1.215780 24 1 0 2.525709 -2.981119 -2.564620 25 1 0 0.359978 -2.468808 -5.279010 26 1 0 1.688272 -1.335206 -5.154719 27 1 0 0.036246 -0.749527 -5.293727 28 1 0 -1.735165 -2.648626 -3.129569 29 1 0 -1.944990 -0.963234 -2.720914 30 1 0 -1.466866 -2.128931 -1.486108 31 1 0 1.613384 2.968402 -4.915209 32 1 0 1.466436 1.272219 -5.320191 33 1 0 2.834406 1.836481 -4.374184 34 1 0 1.170071 4.042990 -2.142166 35 1 0 2.374646 2.975439 -1.453028 36 1 0 0.746087 3.020097 -0.786454 37 1 0 -1.646745 1.765819 -2.356210 38 1 0 -1.414349 1.160402 -3.990796 39 1 0 -1.279850 2.872931 -3.658773 40 1 0 2.076302 -0.216739 3.944626 41 1 0 0.389523 -0.716049 3.899001 42 1 0 0.805117 1.008195 3.889527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360743 0.000000 3 N 2.364130 1.348222 0.000000 4 C 2.723541 2.327292 1.345347 0.000000 5 C 2.387016 2.720508 2.361796 1.362593 0.000000 6 C 1.407362 2.403611 2.781599 2.404290 1.403583 7 C 2.536728 3.779043 4.270239 3.772889 2.523408 8 Si 3.415833 4.650179 5.334337 5.028062 3.924456 9 C 4.095989 4.988686 5.337061 4.885276 3.964766 10 C 5.120682 6.423460 7.093246 6.654867 5.412970 11 C 3.394940 4.499779 5.532386 5.683004 4.885525 12 Si 3.508708 4.709368 5.315273 4.937365 3.812979 13 C 5.246742 6.459377 6.914000 6.290096 5.027881 14 C 3.742093 4.528369 4.860157 4.483677 3.682752 15 C 3.913065 5.103268 6.067354 6.072747 5.137645 16 C 3.725302 2.458083 1.494440 2.470737 3.734236 17 H 1.067423 2.096842 3.318057 3.790301 3.369255 18 H 2.129348 1.069511 2.061571 3.274513 3.788808 19 H 3.791285 3.276125 2.061088 1.068790 2.129222 20 H 3.369864 3.788850 3.317401 2.100055 1.068940 21 H 3.396582 4.489865 4.700700 3.904745 2.545232 22 H 4.946382 5.803745 6.221586 5.868552 5.023292 23 H 3.634440 4.285966 4.537799 4.188219 3.514760 24 H 4.673708 5.538479 5.676853 4.978302 3.973571 25 H 5.838882 7.093018 7.789032 7.402289 6.218255 26 H 5.586069 6.861799 7.363067 6.735549 5.423685 27 H 5.346648 6.696646 7.481166 7.129406 5.890180 28 H 4.451991 5.494444 6.506071 6.647211 5.844755 29 H 3.480543 4.622849 5.780690 6.024212 5.234407 30 H 2.982040 3.845595 4.898312 5.230051 4.665816 31 H 5.964370 7.127552 7.600437 7.027681 5.838149 32 H 5.663339 6.957287 7.501835 6.908405 5.598417 33 H 5.526301 6.655516 6.905900 6.094747 4.813770 34 H 4.722680 5.475875 5.835771 5.506758 4.755976 35 H 4.074736 4.733866 4.768674 4.131870 3.332122 36 H 3.208761 3.779959 4.173811 4.056541 3.534893 37 H 3.373664 4.432338 5.521901 5.755513 5.018184 38 H 4.390145 5.655606 6.678605 6.675881 5.669883 39 H 4.824766 5.923452 6.850377 6.855564 5.954932 40 H 4.462968 3.321816 2.106084 2.550629 3.908703 41 H 3.983298 2.665935 2.109209 3.230287 4.391582 42 H 4.097938 2.838912 2.111716 3.073511 4.268091 6 7 8 9 10 6 C 0.000000 7 C 1.488728 0.000000 8 Si 2.871938 1.938462 0.000000 9 C 3.456564 3.057957 1.883166 0.000000 10 C 4.437867 3.103438 1.878352 3.082187 0.000000 11 C 3.627048 3.189858 1.884440 3.064563 3.076501 12 Si 2.852200 1.947550 3.351520 4.878905 3.768834 13 C 4.325982 3.091142 4.093697 5.496312 3.660692 14 C 3.208014 3.100146 4.900095 6.139218 5.584389 15 C 3.893805 3.169838 3.821320 5.630203 4.126326 16 C 4.275820 5.764527 6.764692 6.627996 8.556462 17 H 2.155612 2.765791 3.261525 4.278303 4.857653 18 H 3.386638 4.662501 5.342364 5.729530 7.114506 19 H 3.384860 4.650055 5.913192 5.565617 7.476983 20 H 2.151075 2.742162 4.157518 4.042186 5.390895 21 H 2.088099 1.093920 2.421415 3.082529 3.210723 22 H 4.468960 4.021975 2.482913 1.088091 3.300338 23 H 3.176882 3.274999 2.504488 1.088135 4.038648 24 H 3.752530 3.255923 2.499706 1.088032 3.289598 25 H 5.262475 4.043052 2.461833 3.233686 1.088423 26 H 4.663071 3.266762 2.502784 3.338933 1.087216 27 H 4.787944 3.406430 2.507645 4.041546 1.086756 28 H 4.645074 4.100487 2.456571 3.338250 3.157797 29 H 3.864822 3.383717 2.522982 4.028129 3.408443 30 H 3.512754 3.529205 2.510398 3.187079 4.024114 31 H 5.154559 4.039652 5.091373 6.566309 4.585772 32 H 4.782624 3.375029 3.836196 5.275429 2.941475 33 H 4.400733 3.253747 4.393891 5.482973 4.023491 34 H 4.280323 4.048345 5.747974 7.104011 6.203371 35 H 3.271418 3.268797 5.182775 6.153834 5.884469 36 H 3.048889 3.378286 5.122263 6.300640 6.088599 37 H 3.736197 3.405086 4.032621 5.740611 4.722795 38 H 4.354370 3.419918 3.500586 5.380302 3.494316 39 H 4.804879 4.103480 4.857399 6.673795 4.944791 40 H 4.744075 6.205146 7.237649 6.884577 8.997967 41 H 4.742096 6.204213 6.934489 6.712409 8.785650 42 H 4.729200 6.192310 7.353997 7.432540 9.094151 11 12 13 14 15 11 C 0.000000 12 Si 4.177444 0.000000 13 C 5.296943 1.878330 0.000000 14 C 5.625816 1.884939 3.064265 0.000000 15 C 3.804437 1.881401 3.096955 3.072229 0.000000 16 C 6.810801 6.733342 8.350277 6.083352 7.392815 17 H 2.752428 3.446753 5.222359 3.978981 3.331558 18 H 4.832952 5.444036 7.262967 5.247366 5.523257 19 H 6.681025 5.787380 6.991368 5.177211 7.045672 20 H 5.445466 3.986622 4.822585 3.885231 5.566552 21 H 4.039229 2.419884 2.949753 3.391061 3.980779 22 H 3.253998 5.739463 6.260877 7.120776 6.283707 23 H 3.295259 5.193277 6.081543 6.199494 5.943669 24 H 4.023324 5.039190 5.373386 6.215489 6.082048 25 H 3.293306 4.827417 4.705127 6.647575 5.001901 26 H 4.036084 3.887363 3.353315 5.593819 4.634463 27 H 3.274732 3.501170 3.302086 5.383354 3.500682 28 H 1.088922 5.062958 5.955347 6.625423 4.584955 29 H 1.086330 3.849519 5.059912 5.276349 3.031277 30 H 1.086937 4.707309 6.038435 5.890787 4.407687 31 H 6.122929 2.465285 1.088552 3.220693 3.322207 32 H 5.031725 2.511952 1.085059 4.030316 3.312758 33 H 5.854834 2.495110 1.088136 3.298912 4.047198 34 H 6.402489 2.472942 3.228574 1.088207 3.298003 35 H 6.168862 2.504394 3.302363 1.088062 4.030169 36 H 5.562388 2.512806 4.027399 1.087274 3.267102 37 H 3.621578 2.508584 4.053386 3.299437 1.088000 38 H 3.338773 2.507786 3.323572 4.034534 1.086846 39 H 4.845890 2.468734 3.297954 3.255020 1.088406 40 H 7.489604 7.275322 8.760569 6.576255 8.134910 41 H 6.744221 7.280993 8.955151 6.822418 7.755216 42 H 7.335433 6.873334 8.532897 5.983595 7.442430 16 17 18 19 20 16 C 0.000000 17 H 4.554864 0.000000 18 H 2.587367 2.442791 0.000000 19 H 2.613905 4.857390 4.118366 0.000000 20 H 4.570640 4.278541 4.856476 2.443604 0.000000 21 H 6.168726 3.797804 5.463462 4.595671 2.311580 22 H 7.441424 4.988258 6.434619 6.533845 5.115473 23 H 5.726878 3.966187 4.996252 4.843913 3.759424 24 H 6.969024 5.006310 6.389599 5.509487 3.760631 25 H 9.212770 5.519057 7.720288 8.213517 6.211629 26 H 8.839197 5.493398 7.658565 7.452946 5.188528 27 H 8.950205 4.932317 7.319505 8.005916 5.935800 28 H 7.740289 3.807178 5.765869 7.613284 6.335172 29 H 7.048421 2.610081 4.857275 7.067865 5.846285 30 H 6.055658 2.400850 4.059134 6.219245 5.366550 31 H 8.986791 5.885459 7.873236 7.709292 5.656910 32 H 8.974748 5.518303 7.731211 7.649150 5.397998 33 H 8.321445 5.696418 7.555189 6.661617 4.388241 34 H 6.976766 4.837478 6.102160 6.149519 4.902639 35 H 5.955798 4.546125 5.573399 4.647773 3.295510 36 H 5.291008 3.464943 4.385305 4.801834 4.000641 37 H 6.750591 2.646481 4.691688 6.770357 5.636007 38 H 8.038430 3.693696 6.051378 7.670403 6.059912 39 H 8.116856 4.270405 6.292744 7.787032 6.333342 40 H 1.077852 5.386313 3.609072 2.245457 4.551623 41 H 1.078937 4.665227 2.466644 3.464362 5.282570 42 H 1.079618 4.842630 2.794852 3.209378 5.103726 21 22 23 24 25 21 H 0.000000 22 H 4.087946 0.000000 23 H 3.409262 1.751491 0.000000 24 H 2.897837 1.751825 1.758840 0.000000 25 H 4.152571 3.079967 4.246415 3.510094 0.000000 26 H 3.007438 3.659693 4.334967 3.181029 1.750676 27 H 3.671260 4.282253 4.913247 4.315721 1.749555 28 H 4.828600 3.166675 3.708659 4.311005 3.007001 29 H 4.350104 4.295264 4.261390 4.907488 3.758123 30 H 4.406920 3.398961 3.051965 4.222566 4.223622 31 H 3.968172 7.319642 7.129979 6.461765 5.591657 32 H 3.255314 5.888041 6.014123 5.177462 3.901439 33 H 2.748263 6.304498 6.051007 5.155490 5.047476 34 H 4.303599 8.054243 7.229680 7.166193 7.273208 35 H 3.238182 7.192048 6.179669 6.061274 6.952471 36 H 3.876778 7.278053 6.193541 6.507190 7.103536 37 H 4.373891 6.388897 5.875533 6.323466 5.522840 38 H 4.207603 5.875187 5.831287 5.891538 4.240153 39 H 4.801612 7.327596 7.009653 7.067485 5.817936 40 H 6.437891 7.709189 5.960438 7.086187 9.648474 41 H 6.698580 7.406974 5.743558 7.174415 9.343924 42 H 6.644393 8.281694 6.594972 7.780172 9.815792 26 27 28 29 30 26 H 0.000000 27 H 1.758275 0.000000 28 H 4.188822 3.380540 0.000000 29 H 4.388891 3.254279 1.746874 0.000000 30 H 4.903428 4.319729 1.744429 1.764143 0.000000 31 H 4.310918 4.056309 6.778813 5.738878 6.872371 32 H 2.622071 2.476611 5.515623 4.836457 5.905275 33 H 3.461568 3.919527 6.522747 5.780513 6.524294 34 H 6.186194 5.846889 7.361595 5.924596 6.743624 35 H 5.723224 5.839046 7.164597 5.981634 6.388498 36 H 6.240042 5.918568 6.616738 5.181792 5.647935 37 H 5.345124 4.217633 4.482546 2.769420 3.994810 38 H 4.148377 2.729411 3.918332 2.530615 4.134723 39 H 5.362464 4.186572 5.565515 4.004766 5.456562 40 H 9.176035 9.475909 8.395570 7.820325 6.760428 41 H 9.167331 9.199574 7.592757 7.023840 5.868715 42 H 9.384556 9.381519 8.312225 7.426140 6.625777 31 32 33 34 35 31 H 0.000000 32 H 1.750040 0.000000 33 H 1.750671 1.756321 0.000000 34 H 3.006832 4.226683 3.552548 0.000000 35 H 3.544893 4.322124 3.168873 1.750879 0.000000 36 H 4.219182 4.912103 4.316692 1.750436 1.760261 37 H 4.315453 4.326745 4.915072 3.628468 4.295405 38 H 3.645623 3.174699 4.319257 4.290218 4.908269 39 H 3.155717 3.586736 4.302690 3.109863 4.269796 40 H 9.426352 9.403498 8.601920 7.484356 6.278032 41 H 9.631372 9.492442 8.996580 7.730033 6.797942 42 H 9.056439 9.237205 8.549444 6.761989 5.905621 36 37 38 39 40 36 H 0.000000 37 H 3.124579 0.000000 38 H 4.288795 1.758525 0.000000 39 H 3.517995 1.748422 1.749596 0.000000 40 H 5.884701 7.582358 8.777932 8.866876 0.000000 41 H 6.003284 7.030912 8.308064 8.531561 1.759720 42 H 5.090779 6.752396 8.188327 8.049916 1.766186 41 42 41 H 0.000000 42 H 1.773648 0.000000 Interatomic angles: C1-C2-N3=121.5486 C2-N3-C4=119.5414 N3-C4-C5=121.4233 C2-C1-C6=120.5196 C1-C6-C7=122.282 C6-C7-Si8=113.204 C7-Si8-C9=106.2839 C7-Si8-C10=108.789 C9-Si8-C10=110.0495 C7-Si8-C11=113.1008 C9-Si8-C11=108.8585 C10-Si8-C11=109.6927 C6-C7-Si12=111.5057 Si8-C7-Si12=119.1871 C7-Si12-C13=107.7797 C7-Si12-C14=107.9683 C13-Si12-C14=109.0276 C7-Si12-C15=111.7476 C13-Si12-C15=110.9173 C14-Si12-C15=109.3146 C2-N3-C16=119.6113 C4-N3-C16=120.8376 C2-C1-H17=118.9408 C6-C1-H17=120.5378 C1-C2-H18=121.9126 N3-C2-H18=116.5386 N3-C4-H19=116.7817 C5-C4-H19=121.7948 C4-C5-H20=118.9698 C6-C7-H21=106.9063 Si8-C7-H21=102.3758 Si12-C7-H21=101.7297 Si8-C9-H22=110.4912 Si8-C9-H23=112.1036 H22-C9-H23=107.1876 Si8-C9-H24=111.7484 H22-C9-H24=107.2245 H23-C9-H24=107.8464 Si8-C10-H25=109.2454 Si8-C10-H26=112.3585 H25-C10-H26=107.1572 Si8-C10-H27=112.7537 H25-C10-H27=107.0906 H26-C10-H27=107.9547 Si8-C11-H28=108.436 Si8-C11-H29=113.525 H28-C11-H29=106.8481 Si8-C11-H30=112.5284 H28-C11-H30=106.5892 H29-C11-H30=108.5339 Si12-C13-H31=109.4929 Si12-C13-H32=113.1792 H31-C13-H32=107.2456 Si12-C13-H33=111.7299 H31-C13-H33=107.082 H32-C13-H33=107.8359 Si12-C14-H34=109.631 Si12-C14-H35=111.9778 H34-C14-H35=107.1302 Si12-C14-H36=112.6583 H34-C14-H36=107.1472 H35-C14-H36=108.0338 Si12-C15-H37=112.5439 Si12-C15-H38=112.5465 H37-C15-H38=107.9137 Si12-C15-H39=109.5483 H37-C15-H39=106.903 H38-C15-H39=107.089 N3-C16-H40=108.8427 N3-C16-H41=109.0264 H40-C16-H41=109.3525 N3-C16-H42=109.1852 H40-C16-H42=109.8972 H41-C16-H42=110.5072 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.402983 -0.149178 0.951920 2 6 0 2.754809 -0.159739 1.107079 3 7 0 3.586773 -0.033969 0.053646 4 6 0 3.075085 0.107815 -1.182490 5 6 0 1.729536 0.126833 -1.396490 6 6 0 0.831325 0.002731 -0.325107 7 6 0 -0.641595 0.007730 -0.541423 8 14 0 -1.491879 -1.662578 -0.046732 9 6 0 -0.696985 -2.995825 -1.112992 10 6 0 -3.327388 -1.543015 -0.427279 11 6 0 -1.247276 -2.107698 1.767972 12 14 0 -1.441933 1.687611 0.033391 13 6 0 -2.911893 2.034359 -1.083347 14 6 0 -0.160581 3.050828 -0.196336 15 6 0 -1.969201 1.626952 1.838378 16 6 0 5.064521 -0.028470 0.276316 17 1 0 0.783183 -0.250045 1.815092 18 1 0 3.212846 -0.270522 2.067174 19 1 0 3.774352 0.201398 -1.985349 20 1 0 1.365694 0.235144 -2.395750 21 1 0 -0.804222 0.042390 -1.622632 22 1 0 -1.138424 -3.967291 -0.900093 23 1 0 0.372431 -3.081820 -0.931356 24 1 0 -0.840493 -2.802276 -2.174010 25 1 0 -3.787092 -2.519659 -0.287627 26 1 0 -3.518057 -1.242745 -1.454665 27 1 0 -3.847897 -0.848551 0.226807 28 1 0 -1.889960 -2.954305 2.004539 29 1 0 -1.516981 -1.307137 2.450961 30 1 0 -0.229426 -2.420135 1.986595 31 1 0 -3.311758 3.022149 -0.861256 32 1 0 -3.721761 1.323477 -0.956403 33 1 0 -2.628808 2.032949 -2.134014 34 1 0 -0.613261 4.017508 0.015334 35 1 0 0.214608 3.089228 -1.216942 36 1 0 0.690653 2.942389 0.471352 37 1 0 -1.135261 1.435208 2.510332 38 1 0 -2.729357 0.873005 2.025361 39 1 0 -2.393343 2.587060 2.126345 40 1 0 5.559963 -0.157930 -0.672126 41 1 0 5.324747 -0.846284 0.930203 42 1 0 5.353529 0.914169 0.716182 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5558492 0.3054910 0.2446622 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1426.4019391095 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.68022636 A.U. after 11 cycles Convg = 0.2665D-08 -V/T = 2.0050 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000045442 0.003361723 -0.000063385 2 6 0.000018031 0.000025193 0.000008090 3 7 -0.000093030 -0.000011503 0.000000581 4 6 0.000017170 -0.000003775 -0.000022191 5 6 0.000023527 0.000015002 0.000057856 6 6 -0.001008662 -0.005298680 -0.000002392 7 6 0.003255355 0.002538026 -0.000062619 8 14 -0.000097947 0.000038353 0.000082801 9 6 0.000008132 0.000008978 -0.000028427 10 6 -0.000007669 -0.000000809 -0.000001674 11 6 -0.000003500 -0.000036699 -0.000005446 12 14 -0.002138581 -0.000590044 -0.000012372 13 6 -0.000030000 -0.000012583 -0.000008755 14 6 0.000022121 0.000000739 0.000000767 15 6 0.000012705 0.000046910 0.000028696 16 6 0.000050392 -0.000014527 0.000003306 17 1 -0.000004913 -0.000004497 -0.000015205 18 1 0.000006115 0.000004467 -0.000010106 19 1 0.000003834 -0.000003115 0.000006366 20 1 -0.000021453 0.000003591 0.000023987 21 1 0.000006976 -0.000058662 -0.000008727 22 1 0.000012053 -0.000003543 -0.000010301 23 1 -0.000014882 -0.000010635 -0.000000715 24 1 0.000004288 0.000023274 0.000025583 25 1 -0.000001370 -0.000003373 -0.000004548 26 1 0.000019321 0.000008029 0.000006165 27 1 0.000010843 -0.000005537 0.000002182 28 1 0.000007204 -0.000002711 -0.000003912 29 1 0.000002099 -0.000008327 -0.000010466 30 1 -0.000017908 -0.000016233 -0.000035981 31 1 -0.000021423 -0.000010928 -0.000011973 32 1 0.000010437 -0.000030669 0.000009801 33 1 0.000007150 0.000019681 0.000000999 34 1 0.000004379 -0.000003551 -0.000007858 35 1 0.000001874 0.000008590 0.000006657 36 1 -0.000002882 0.000023282 -0.000017998 37 1 0.000005930 -0.000009336 0.000031846 38 1 0.000024722 0.000001010 0.000030361 39 1 -0.000025705 0.000000592 0.000014544 40 1 0.000014605 0.000018480 0.000005839 41 1 0.000003987 0.000007812 -0.000002404 42 1 -0.000017884 -0.000013997 0.000001029 ------------------------------------------------------------------- Cartesian Forces: Max 0.005298680 RMS 0.000703877 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000072( 1) 3 N 2 0.000023( 2) 1 0.000273( 42) 4 C 3 -0.000012( 3) 2 0.000220( 43) 1 0.000074( 82) 0 5 C 4 -0.000082( 4) 3 0.000039( 44) 2 0.000041( 83) 0 6 C 1 0.000017( 5) 2 0.000292( 45) 3 0.000108( 84) 0 7 C 6 0.000009( 6) 1 -0.000251( 46) 2 0.000060( 85) 0 8 Si 7 0.000033( 7) 6 0.000252( 47) 1 -0.000119( 86) 0 9 C 8 -0.000014( 8) 7 -0.000062( 48) 6 -0.000028( 87) 0 10 C 8 0.000000( 9) 7 -0.000053( 49) 6 0.000088( 88) 0 11 C 8 0.000006( 10) 7 0.000356( 50) 6 0.000086( 89) 0 12 Si 7 -0.000011( 11) 6 -0.000319( 51) 1 -0.007508( 90) 0 13 C 12 -0.000013( 12) 7 -0.000065( 52) 6 0.000132( 91) 0 14 C 12 0.000015( 13) 7 0.000134( 53) 6 0.000093( 92) 0 15 C 12 -0.000032( 14) 7 -0.000098( 54) 6 0.000378( 93) 0 16 C 3 0.000006( 15) 2 0.000132( 55) 1 0.000039( 94) 0 17 H 1 0.000012( 16) 2 0.000022( 56) 3 -0.000008( 95) 0 18 H 2 -0.000011( 17) 1 -0.000011( 57) 6 -0.000008( 96) 0 19 H 4 0.000007( 18) 3 -0.000006( 58) 2 0.000006( 97) 0 20 H 5 -0.000030( 19) 4 -0.000024( 59) 3 -0.000006( 98) 0 21 H 7 0.000014( 20) 6 0.000012( 60) 1 0.000114( 99) 0 22 H 9 0.000003( 21) 8 0.000010( 61) 7 0.000029( 100) 0 23 H 9 0.000001( 22) 8 -0.000001( 62) 7 0.000035( 101) 0 24 H 9 -0.000001( 23) 8 -0.000014( 63) 7 0.000065( 102) 0 25 H 10 0.000005( 24) 8 0.000006( 64) 7 0.000001( 103) 0 26 H 10 0.000018( 25) 8 -0.000024( 65) 7 -0.000009( 104) 0 27 H 10 -0.000011( 26) 8 0.000006( 66) 7 0.000009( 105) 0 28 H 11 0.000002( 27) 8 -0.000017( 67) 7 0.000002( 106) 0 29 H 11 -0.000006( 28) 8 -0.000002( 68) 7 0.000023( 107) 0 30 H 11 -0.000028( 29) 8 0.000047( 69) 7 -0.000046( 108) 0 31 H 13 -0.000003( 30) 12 -0.000003( 70) 7 -0.000052( 109) 0 32 H 13 0.000009( 31) 12 -0.000023( 71) 7 -0.000058( 110) 0 33 H 13 0.000005( 32) 12 0.000007( 72) 7 -0.000038( 111) 0 34 H 14 -0.000001( 33) 12 -0.000013( 73) 7 -0.000014( 112) 0 35 H 14 0.000003( 34) 12 0.000022( 74) 7 0.000001( 113) 0 36 H 14 -0.000015( 35) 12 0.000021( 75) 7 -0.000045( 114) 0 37 H 15 0.000024( 36) 12 -0.000047( 76) 7 -0.000007( 115) 0 38 H 15 -0.000029( 37) 12 -0.000040( 77) 7 0.000033( 116) 0 39 H 15 0.000001( 38) 12 0.000049( 78) 7 -0.000033( 117) 0 40 H 16 0.000011( 39) 3 0.000004( 79) 2 0.000041( 118) 0 41 H 16 -0.000009( 40) 3 0.000001( 80) 2 -0.000005( 119) 0 42 H 16 -0.000008( 41) 3 0.000008( 81) 2 0.000041( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.007508339 RMS 0.000690951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 10 out of a maximum of 130 on scan point 25 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 3 4 5 6 7 8 10 9 Trust test=-3.58D-01 RLast= 1.38D-01 DXMaxT set to 6.01D-02 Eigenvalues --- 0.00013 0.00261 0.00443 0.00540 0.00650 Eigenvalues --- 0.00811 0.01343 0.02845 0.03635 0.04210 Eigenvalues --- 0.05314 0.07194 0.07903 0.08005 0.08151 Eigenvalues --- 0.08234 0.08305 0.08410 0.08890 0.09070 Eigenvalues --- 0.09127 0.09223 0.09536 0.09968 0.10079 Eigenvalues --- 0.10661 0.11731 0.12994 0.13541 0.16234 Eigenvalues --- 0.17429 0.17803 0.18325 0.18558 0.18759 Eigenvalues --- 0.18972 0.19572 0.19926 0.20044 0.20268 Eigenvalues --- 0.20688 0.21823 0.22048 0.22957 0.23256 Eigenvalues --- 0.24465 0.24801 0.26820 0.28410 0.29502 Eigenvalues --- 0.29971 0.30220 0.30422 0.30752 0.31264 Eigenvalues --- 0.31688 0.31785 0.32094 0.32500 0.32737 Eigenvalues --- 0.33205 0.33336 0.33448 0.33736 0.33922 Eigenvalues --- 0.34160 0.34217 0.34812 0.35123 0.35194 Eigenvalues --- 0.35681 0.36392 0.36550 0.37449 0.37619 Eigenvalues --- 0.38195 0.38396 0.38414 0.38428 0.38472 Eigenvalues --- 0.38510 0.38529 0.38573 0.38626 0.38643 Eigenvalues --- 0.38704 0.38880 0.39141 0.39291 0.39422 Eigenvalues --- 0.39607 0.39912 0.40222 0.40627 0.40821 Eigenvalues --- 0.41177 0.41257 0.41304 0.41311 0.41609 Eigenvalues --- 0.43451 0.44859 0.47065 0.47286 0.49143 Eigenvalues --- 0.51161 0.51789 0.54064 0.56294 0.58161 Eigenvalues --- 0.61626 0.68745 0.74289 0.78106 0.83996 Eigenvalues --- 1.15582 2.15711 3.50401 24.157761000.00000 RFO step: Lambda=-5.12144854D-06. Quartic linear search produced a step of -0.67881. Maximum step size ( 0.060) exceeded in Quadratic search. -- Step size scaled by 0.983 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57143 0.00007 -0.00019 -0.00012 -0.00031 2.57112 r2 2.54777 0.00002 0.00025 0.00017 0.00042 2.54819 r3 2.54234 -0.00001 -0.00026 -0.00018 -0.00044 2.54189 r4 2.57493 -0.00008 0.00019 0.00012 0.00031 2.57524 r5 2.65953 0.00002 0.00021 0.00013 0.00034 2.65987 r6 2.81329 0.00001 -0.00009 0.00005 -0.00003 2.81325 r7 3.66316 0.00003 -0.00003 0.00000 -0.00003 3.66313 r8 3.55867 -0.00001 0.00006 0.00002 0.00008 3.55875 r9 3.54957 0.00000 -0.00001 -0.00001 -0.00002 3.54955 r10 3.56107 0.00001 -0.00006 0.00001 -0.00005 3.56103 r11 3.68034 -0.00001 -0.00001 -0.00002 -0.00002 3.68032 r12 3.54953 -0.00001 0.00005 -0.00002 0.00003 3.54956 r13 3.56202 0.00002 -0.00004 0.00000 -0.00004 3.56198 r14 3.55533 -0.00003 0.00005 -0.00003 0.00002 3.55536 r15 2.82408 0.00001 0.00001 0.00001 0.00002 2.82410 r16 2.01714 0.00001 0.00003 -0.00003 0.00000 2.01714 r17 2.02108 -0.00001 0.00006 0.00005 0.00010 2.02119 r18 2.01972 0.00001 -0.00006 -0.00005 -0.00011 2.01961 r19 2.02000 -0.00003 0.00001 0.00001 0.00002 2.02002 r20 2.06721 0.00001 0.00001 0.00000 0.00001 2.06722 r21 2.05619 0.00000 -0.00001 0.00000 -0.00001 2.05618 r22 2.05628 0.00000 0.00001 0.00000 0.00001 2.05629 r23 2.05608 0.00000 0.00000 0.00000 0.00000 2.05608 r24 2.05682 0.00001 0.00000 0.00000 0.00000 2.05682 r25 2.05454 0.00002 0.00002 -0.00001 0.00000 2.05454 r26 2.05367 -0.00001 -0.00003 0.00002 0.00000 2.05367 r27 2.05776 0.00000 0.00000 0.00000 0.00000 2.05777 r28 2.05287 -0.00001 0.00000 -0.00002 -0.00002 2.05285 r29 2.05401 -0.00003 0.00000 0.00002 0.00001 2.05403 r30 2.05707 0.00000 -0.00001 0.00000 -0.00001 2.05706 r31 2.05046 0.00001 0.00004 -0.00002 0.00002 2.05048 r32 2.05628 0.00000 0.00000 0.00000 -0.00001 2.05627 r33 2.05641 0.00000 0.00000 0.00000 0.00000 2.05641 r34 2.05614 0.00000 0.00001 0.00000 0.00000 2.05614 r35 2.05465 -0.00001 0.00000 0.00001 0.00001 2.05466 r36 2.05602 0.00002 0.00001 -0.00002 -0.00001 2.05601 r37 2.05384 -0.00003 -0.00002 0.00005 0.00002 2.05386 r38 2.05679 0.00000 0.00000 -0.00001 -0.00001 2.05678 r39 2.03684 0.00001 -0.00010 -0.00008 -0.00018 2.03666 r40 2.03890 -0.00001 0.00018 0.00012 0.00030 2.03920 r41 2.04018 -0.00001 -0.00010 -0.00006 -0.00016 2.04002 a1 2.12142 0.00027 -0.00002 0.00003 0.00001 2.12143 a2 2.08639 0.00022 0.00001 -0.00001 0.00000 2.08640 a3 2.11924 0.00004 0.00001 -0.00001 0.00000 2.11923 a4 2.10346 0.00029 -0.00002 -0.00004 -0.00006 2.10340 a5 2.13422 -0.00025 -0.00013 0.00007 -0.00006 2.13416 a6 1.97578 0.00025 -0.00027 0.00000 -0.00027 1.97552 a7 1.85500 -0.00006 -0.00016 -0.00002 -0.00018 1.85482 a8 1.89873 -0.00005 -0.00007 0.00004 -0.00003 1.89870 a9 1.97398 0.00036 -0.00009 0.00011 0.00002 1.97400 a10 1.94614 -0.00032 0.00103 -0.00049 0.00055 1.94669 a11 1.88111 -0.00007 -0.00040 0.00041 0.00001 1.88112 a12 1.88440 0.00013 0.00013 -0.00024 -0.00011 1.88430 a13 1.95036 -0.00010 0.00006 -0.00016 -0.00010 1.95027 a14 2.08761 0.00013 -0.00101 -0.00078 -0.00178 2.08583 a15 2.07591 0.00002 0.00009 0.00002 0.00011 2.07602 a16 2.12778 -0.00001 0.00017 0.00010 0.00028 2.12805 a17 2.03823 -0.00001 0.00016 0.00013 0.00028 2.03851 a18 2.07641 -0.00002 -0.00005 -0.00004 -0.00009 2.07633 a19 1.86587 0.00001 -0.00019 0.00005 -0.00014 1.86573 a20 1.92844 0.00001 0.00016 -0.00004 0.00012 1.92856 a21 1.95658 0.00000 -0.00006 -0.00001 -0.00007 1.95650 a22 1.95038 -0.00001 -0.00007 0.00006 -0.00001 1.95037 a23 1.90669 0.00001 0.00006 -0.00004 0.00002 1.90671 a24 1.96103 -0.00002 -0.00018 0.00015 -0.00003 1.96099 a25 1.96792 0.00001 0.00015 -0.00015 0.00000 1.96793 a26 1.89257 -0.00002 0.00003 -0.00001 0.00002 1.89259 a27 1.98138 0.00000 -0.00005 0.00006 0.00001 1.98139 a28 1.96399 0.00005 -0.00001 -0.00004 -0.00005 1.96394 a29 1.91101 0.00000 0.00011 -0.00014 -0.00003 1.91098 a30 1.97535 -0.00002 -0.00018 0.00003 -0.00015 1.97520 a31 1.95005 0.00001 0.00009 0.00010 0.00019 1.95025 a32 1.91342 -0.00001 0.00003 -0.00003 0.00000 1.91342 a33 1.95438 0.00002 -0.00008 0.00009 0.00001 1.95439 a34 1.96626 0.00002 0.00006 -0.00005 0.00001 1.96627 a35 1.96426 -0.00005 -0.00018 0.00012 -0.00006 1.96420 a36 1.96431 -0.00004 0.00006 -0.00015 -0.00009 1.96422 a37 1.91198 0.00005 0.00018 -0.00001 0.00016 1.91214 a38 1.89966 0.00000 -0.00012 -0.00011 -0.00022 1.89944 a39 1.90287 0.00000 0.00037 0.00025 0.00062 1.90349 a40 1.90564 0.00001 -0.00023 -0.00011 -0.00034 1.90530 d1 0.00190 0.00007 -0.00006 -0.00003 -0.00009 0.00181 d2 -0.00054 0.00004 0.00013 0.00007 0.00020 -0.00033 d3 -0.00654 0.00011 -0.00005 0.00002 -0.00003 -0.00657 d4 3.13192 0.00006 -0.00044 0.00038 -0.00007 3.13186 d6 5.24529 -0.00003 0.00099 0.00041 0.00139 5.24669 d7 3.17766 0.00009 0.00106 0.00051 0.00158 3.17924 d8 1.04580 0.00009 0.00081 0.00047 0.00127 1.04707 d10 2.57889 0.00013 -0.00258 0.00308 0.00050 2.57939 d11 0.52567 0.00009 -0.00263 0.00300 0.00037 0.52603 d12 4.71015 0.00038 -0.00263 0.00311 0.00048 4.71063 d13 3.12389 0.00004 0.00458 0.00270 0.00728 3.13117 d14 3.14356 -0.00001 0.00064 0.00017 0.00081 3.14437 d15 3.13804 -0.00001 -0.00021 -0.00006 -0.00027 3.13777 d16 3.14422 0.00001 0.00002 -0.00006 -0.00004 3.14418 d17 3.14852 -0.00001 -0.00021 -0.00033 -0.00054 3.14798 d18 9.51856 0.00011 0.00049 -0.00004 0.00045 9.51901 d19 3.15687 0.00003 -0.00330 0.00231 -0.00099 3.15588 d20 1.07139 0.00003 -0.00345 0.00233 -0.00111 1.07028 d21 5.23910 0.00007 -0.00324 0.00230 -0.00095 5.23816 d22 3.00126 0.00000 0.00104 -0.00424 -0.00320 2.99806 d23 0.92815 -0.00001 0.00113 -0.00432 -0.00319 0.92495 d24 5.07725 0.00001 0.00119 -0.00436 -0.00317 5.07408 d25 2.97255 0.00000 0.00120 -0.00174 -0.00053 2.97202 d26 0.90301 0.00002 0.00116 -0.00176 -0.00060 0.90240 d27 5.02596 -0.00005 0.00119 -0.00178 -0.00059 5.02537 d28 3.25397 -0.00005 0.00297 0.00141 0.00438 3.25835 d29 1.16687 -0.00006 0.00303 0.00148 0.00451 1.17138 d30 5.32145 -0.00004 0.00311 0.00134 0.00444 5.32590 d31 3.03603 -0.00001 0.00246 -0.00122 0.00124 3.03727 d32 0.96323 0.00000 0.00244 -0.00126 0.00118 0.96441 d33 5.11674 -0.00004 0.00246 -0.00130 0.00117 5.11791 d34 1.05010 -0.00001 0.00078 -0.00306 -0.00228 1.04782 d35 -1.08276 0.00003 0.00092 -0.00307 -0.00215 -1.08491 d36 3.12321 -0.00003 0.00076 -0.00296 -0.00220 3.12100 d37 -3.37552 0.00004 0.05482 0.03473 0.08954 -3.28597 d38 0.82701 0.00000 0.05349 0.03397 0.08746 0.91447 d39 -1.28171 0.00004 0.05300 0.03358 0.08657 -1.19514 d5 11.47269 -0.00012 -0.00025 0.00016 -0.00009 11.47260 d9 7.59218 -0.00751 0.00000 0.00000 0.00000 7.59218 Item Value Threshold Converged? Maximum Force 0.000378 0.002500 YES RMS Force 0.000088 0.001667 YES Maximum Displacement 0.089544 0.010000 NO RMS Displacement 0.013947 0.006667 NO Predicted change in Energy=-2.571530D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.360580( 1) 3 3 N 2 1.348444( 2) 1 121.549( 42) 4 4 C 3 1.345113( 3) 2 119.542( 43) 1 0.104( 82) 0 5 5 C 4 1.362759( 4) 3 121.423( 44) 2 -0.019( 83) 0 6 6 C 1 1.407542( 5) 2 120.516( 45) 3 -0.376( 84) 0 7 7 C 6 1.488710( 6) 1 122.278( 46) 2 179.442( 85) 0 8 8 Si 7 1.938447( 7) 6 113.189( 47) 1 657.332( 86) 0 9 9 C 8 1.883210( 8) 7 106.273( 48) 6 300.613( 87) 0 10 10 C 8 1.878342( 9) 7 108.787( 49) 6 182.157( 88) 0 11 11 C 8 1.884416( 10) 7 113.102( 50) 6 59.993( 89) 0 12 12 Si 7 1.947539( 11) 6 111.537( 51) 1 435.000( 90) 0 13 13 C 12 1.878345( 12) 7 107.780( 52) 6 147.788( 91) 0 14 14 C 12 1.884920( 13) 7 107.962( 53) 6 30.140( 92) 0 15 15 C 12 1.881414( 14) 7 111.742( 54) 6 269.899( 93) 0 16 16 C 3 1.494452( 15) 2 119.509( 55) 1 179.403( 94) 0 17 17 H 1 1.067422( 16) 2 118.947( 56) 3 180.159( 95) 0 18 18 H 2 1.069565( 17) 1 121.928( 57) 6 179.781( 96) 0 19 19 H 4 1.068732( 18) 3 116.798( 58) 2 180.148( 97) 0 20 20 H 5 1.068950( 19) 4 118.965( 59) 3 180.366( 98) 0 21 21 H 7 1.093926( 20) 6 106.898( 60) 1 545.399( 99) 0 22 22 H 9 1.088085( 21) 8 110.498( 61) 7 180.819(100) 0 23 23 H 9 1.088140( 22) 8 112.099( 62) 7 61.323(101) 0 24 24 H 9 1.088032( 23) 8 111.748( 63) 7 300.124(102) 0 25 25 H 10 1.088425( 24) 8 109.246( 64) 7 171.776(103) 0 26 26 H 10 1.087218( 25) 8 112.357( 65) 7 52.996(104) 0 27 27 H 10 1.086754( 26) 8 112.754( 66) 7 290.723(105) 0 28 28 H 11 1.088924( 27) 8 108.437( 67) 7 170.284(106) 0 29 29 H 11 1.086322( 28) 8 113.525( 68) 7 51.704(107) 0 30 30 H 11 1.086943( 29) 8 112.526( 69) 7 287.932(108) 0 31 31 H 13 1.088549( 30) 12 109.491( 70) 7 186.690(109) 0 32 32 H 13 1.085069( 31) 12 113.171( 71) 7 67.115(110) 0 33 33 H 13 1.088132( 32) 12 111.741( 72) 7 305.152(111) 0 34 34 H 14 1.088205( 33) 12 109.631( 73) 7 174.023(112) 0 35 35 H 14 1.088064( 34) 12 111.978( 74) 7 55.257(113) 0 36 36 H 14 1.087280( 35) 12 112.659( 75) 7 293.235(114) 0 37 37 H 15 1.087995( 36) 12 112.540( 76) 7 60.036(115) 0 38 38 H 15 1.086857( 37) 12 112.542( 77) 7 -62.161(116) 0 39 39 H 15 1.088401( 38) 12 109.558( 78) 7 178.820(117) 0 40 40 H 16 1.077757( 39) 3 108.830( 79) 2 -188.272(118) 0 41 41 H 16 1.079097( 40) 3 109.062( 80) 2 52.395(119) 0 42 42 H 16 1.079535( 41) 3 109.166( 81) 2 -68.476(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.360580 3 7 0 1.149132 0.000000 2.066127 4 6 0 2.326626 0.002121 1.415872 5 6 0 2.386400 0.003893 0.054425 6 6 0 1.212553 0.007962 -0.714722 7 6 0 1.258447 -0.003993 -2.202676 8 14 0 0.482521 -1.602512 -2.977437 9 6 0 1.472159 -3.052841 -2.296523 10 6 0 0.664453 -1.519187 -4.845089 11 6 0 -1.331766 -1.837474 -2.525579 12 14 0 0.791734 1.734409 -2.946347 13 6 0 1.765169 1.957801 -4.537164 14 6 0 1.320861 3.056137 -1.711039 15 6 0 -1.056789 1.883275 -3.263396 16 6 0 1.095966 0.013555 3.559571 17 1 0 -0.934060 0.002593 -0.516638 18 1 0 -0.907747 -0.002488 1.926229 19 1 0 3.209580 -0.000442 2.018013 20 1 0 3.343437 -0.000421 -0.421722 21 1 0 2.310867 -0.092768 -2.487642 22 1 0 1.100300 -3.991636 -2.701878 23 1 0 1.404877 -3.121437 -1.212634 24 1 0 2.525098 -2.982170 -2.561356 25 1 0 0.365738 -2.472299 -5.277541 26 1 0 1.690816 -1.334980 -5.152802 27 1 0 0.037418 -0.753905 -5.294760 28 1 0 -1.735190 -2.647992 -3.130612 29 1 0 -1.944532 -0.962370 -2.722573 30 1 0 -1.467996 -2.128003 -1.487081 31 1 0 1.616734 2.967819 -4.915013 32 1 0 1.462745 1.272863 -5.322514 33 1 0 2.833876 1.830328 -4.377020 34 1 0 1.169599 4.042896 -2.144187 35 1 0 2.375600 2.976283 -1.456027 36 1 0 0.747682 3.020086 -0.787815 37 1 0 -1.646395 1.763578 -2.356881 38 1 0 -1.414020 1.160614 -3.992373 39 1 0 -1.280270 2.872734 -3.657914 40 1 0 2.091600 -0.135232 3.944456 41 1 0 0.457056 -0.788034 3.896762 42 1 0 0.714659 0.967229 3.891995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360580 0.000000 3 N 2.364188 1.348444 0.000000 4 C 2.723580 2.327284 1.345113 0.000000 5 C 2.387024 2.720471 2.361734 1.362759 0.000000 6 C 1.407542 2.403586 2.781583 2.404293 1.403397 7 C 2.536826 3.778955 4.270204 3.772921 2.523261 8 Si 3.415553 4.649651 5.333849 5.027596 3.923962 9 C 4.094033 4.986130 5.334500 4.883111 3.963133 10 C 5.120968 6.423376 7.092796 6.654084 5.412035 11 C 3.395359 4.500238 5.533076 5.683571 4.885880 12 Si 3.509412 4.710057 5.316088 4.938184 3.813434 13 C 5.247348 6.460046 6.914907 6.291149 5.028556 14 C 3.743301 4.529844 4.861733 4.485103 3.683535 15 C 3.913219 5.103399 6.067671 6.073038 5.137662 16 C 3.724496 2.457008 1.494452 2.471862 3.735152 17 H 1.067422 2.096765 3.318188 3.790339 3.369210 18 H 2.129406 1.069565 2.061633 3.274394 3.788812 19 H 3.791277 3.276220 2.061009 1.068732 2.129159 20 H 3.369929 3.788822 3.317283 2.100157 1.068950 21 H 3.396627 4.489713 4.700537 3.904699 2.545026 22 H 4.944084 5.800637 6.218474 5.865990 5.021506 23 H 3.631463 4.282344 4.534208 4.185125 3.512338 24 H 4.672259 5.536338 5.674523 4.976316 3.972168 25 H 5.839390 7.093003 7.788160 7.400650 6.216468 26 H 5.585016 6.860407 7.361286 6.733466 5.421406 27 H 5.348295 6.698009 7.482442 7.130542 5.891160 28 H 4.452357 5.494866 6.506710 6.647704 5.845038 29 H 3.481346 4.623797 5.781744 6.024929 5.234727 30 H 2.982418 3.846112 4.899290 5.231034 4.666647 31 H 5.964824 7.127751 7.600191 7.027048 5.837170 32 H 5.664711 6.958703 7.504035 6.911361 5.601330 33 H 5.526233 6.655900 6.906707 6.095673 4.813918 34 H 4.723400 5.476893 5.837137 5.508229 4.756894 35 H 4.076978 4.736561 4.771588 4.134712 3.334169 36 H 3.209455 3.780945 4.174574 4.056774 3.534429 37 H 3.372790 4.431742 5.521610 5.755110 5.017402 38 H 4.391528 5.656905 6.679984 6.677099 5.670782 39 H 4.824109 5.922581 6.849762 6.855175 5.954509 40 H 4.466745 3.327084 2.105861 2.543195 3.903665 41 H 4.001831 2.694832 2.109785 3.205379 4.371849 42 H 4.073561 2.802558 2.111420 3.108225 4.295309 6 7 8 9 10 6 C 0.000000 7 C 1.488710 0.000000 8 Si 2.871663 1.938447 0.000000 9 C 3.455141 3.057769 1.883210 0.000000 10 C 4.437627 3.103384 1.878342 3.082154 0.000000 11 C 3.627450 3.189847 1.884416 3.064568 3.076739 12 Si 2.852693 1.947539 3.351361 4.878833 3.769259 13 C 4.326467 3.091154 4.093136 5.496622 3.660033 14 C 3.208699 3.100000 4.899957 6.138835 5.584508 15 C 3.893899 3.169736 3.821251 5.629889 4.128095 16 C 4.275887 5.764564 6.761691 6.621038 8.554170 17 H 2.155740 2.765837 3.261686 4.277097 4.858657 18 H 3.386798 4.662645 5.342178 5.727149 7.114980 19 H 3.384675 4.649854 5.912528 5.563361 7.475723 20 H 2.150950 2.742078 4.157308 4.041513 5.389785 21 H 2.087986 1.093926 2.421171 3.082529 3.209814 22 H 4.467457 4.021879 2.483042 1.088085 3.300958 23 H 3.174593 3.274153 2.504476 1.088140 4.038584 24 H 3.751495 3.256162 2.499740 1.088032 3.289036 25 H 5.261949 4.042804 2.461839 3.232285 1.088425 26 H 4.661414 3.265228 2.502751 3.340237 1.087218 27 H 4.789377 3.407971 2.507636 4.041413 1.086754 28 H 4.645407 4.100446 2.456570 3.338667 3.157834 29 H 3.865255 3.383468 2.522960 4.028072 3.409094 30 H 3.513435 3.529446 2.510343 3.186696 4.024204 31 H 5.154276 4.039407 5.092009 6.567019 4.587478 32 H 4.784800 3.377201 3.837708 5.279055 2.942915 33 H 4.400242 3.251843 4.389999 5.479788 4.018052 34 H 4.280877 4.048287 5.747783 7.103818 6.203774 35 H 3.273094 3.269184 5.183029 6.154102 5.884133 36 H 3.048662 3.377539 5.121832 6.299326 6.088793 37 H 3.735299 3.403850 4.030873 5.738198 4.723108 38 H 4.355512 3.420731 3.501689 5.381369 3.496928 39 H 4.804525 4.103457 4.857809 6.673956 4.947758 40 H 4.743539 6.204724 7.256351 6.917077 9.011558 41 H 4.740271 6.201620 6.922328 6.672073 8.774826 42 H 4.731800 6.195482 7.338021 7.418391 9.084131 11 12 13 14 15 11 C 0.000000 12 Si 4.176679 0.000000 13 C 5.295431 1.878345 0.000000 14 C 5.625596 1.884920 3.064430 0.000000 15 C 3.803151 1.881414 3.097012 3.072236 0.000000 16 C 6.808029 6.736532 8.353744 6.089927 7.394802 17 H 2.753155 3.446888 5.222385 3.979371 3.331172 18 H 4.833794 5.444910 7.263791 5.248962 5.523634 19 H 6.681522 5.787966 6.992237 5.178394 7.045820 20 H 5.445962 3.986797 4.823114 3.885319 5.566454 21 H 4.039086 2.420072 2.950112 3.390992 3.980910 22 H 3.253682 5.739562 6.261480 7.120500 6.283543 23 H 3.295694 5.192392 6.081198 6.198216 5.942437 24 H 4.023309 5.039730 5.374441 6.215655 6.082378 25 H 3.295121 4.828285 4.704504 6.647993 5.005136 26 H 4.036187 3.885607 3.350664 5.591468 4.634259 27 H 3.273706 3.503676 3.303396 5.385787 3.504061 28 H 1.088924 5.062089 5.953506 6.625083 4.583693 29 H 1.086322 3.848357 5.057867 5.275831 3.029567 30 H 1.086943 4.706811 6.037397 5.890941 4.406216 31 H 6.123225 2.465273 1.088549 3.218818 3.324424 32 H 5.030540 2.511862 1.085069 4.030253 3.310682 33 H 5.850913 2.495270 1.088132 3.301405 4.047251 34 H 6.401643 2.472924 3.229344 1.088205 3.297484 35 H 6.169340 2.504383 3.302020 1.088064 4.030204 36 H 5.562357 2.512800 4.027573 1.087280 3.267562 37 H 3.618705 2.508544 4.053409 3.300367 1.087995 38 H 3.338679 2.507740 3.322581 4.034484 1.086857 39 H 4.844676 2.468869 3.299225 3.254203 1.088401 40 H 7.515212 7.257297 8.742152 6.539381 8.120336 41 H 6.748902 7.300881 8.965594 6.853557 7.790731 42 H 7.296539 6.881673 8.551931 6.010408 7.428108 16 17 18 19 20 16 C 0.000000 17 H 4.553747 0.000000 18 H 2.585137 2.443015 0.000000 19 H 2.616096 4.857388 4.118350 0.000000 20 H 4.571872 4.278551 4.856485 2.443404 0.000000 21 H 6.168961 3.797829 5.463505 4.595338 2.311440 22 H 7.432855 4.986759 6.431558 6.531161 5.114741 23 H 5.718176 3.964164 4.992848 4.840933 3.758230 24 H 6.962940 5.005543 6.387593 5.507252 3.760124 25 H 9.209086 5.520939 7.721143 8.211128 6.209336 26 H 8.836167 5.493004 7.657725 7.450384 5.186070 27 H 8.950347 4.934218 7.321247 8.006683 5.936666 28 H 7.736785 3.807922 5.766715 7.613712 6.335627 29 H 7.047156 2.611198 4.858772 7.068475 5.846527 30 H 6.052179 2.401309 4.059849 6.220282 5.367633 31 H 8.989852 5.885984 7.873901 7.708085 5.655229 32 H 8.978408 5.518577 7.732401 7.652194 5.401482 33 H 8.325291 5.695657 7.555786 6.662530 4.388128 34 H 6.983828 4.837184 6.103178 6.150936 4.903149 35 H 5.964180 4.547432 5.576119 4.650309 3.296553 36 H 5.297197 3.465120 4.386620 4.801792 3.999429 37 H 6.751854 2.644803 4.691442 6.769930 5.635153 38 H 8.040375 3.694875 6.053013 7.671405 6.060606 39 H 8.118712 4.269096 6.291925 7.786529 6.332979 40 H 1.077757 5.392121 3.617588 2.231419 4.544093 41 H 1.079097 4.694507 2.522453 3.424381 5.253650 42 H 1.079535 4.804669 2.727048 3.266929 5.143440 21 22 23 24 25 21 H 0.000000 22 H 4.088098 0.000000 23 H 3.408709 1.751532 0.000000 24 H 2.898270 1.751805 1.758790 0.000000 25 H 4.150811 3.079287 4.245546 3.507203 0.000000 26 H 3.005101 3.662453 4.335679 3.181957 1.750682 27 H 3.672272 4.282016 4.913136 4.315694 1.749563 28 H 4.828370 3.166891 3.709826 4.311124 3.008999 29 H 4.349692 4.295100 4.261458 4.907462 3.760997 30 H 4.407166 3.397794 3.052151 4.222377 4.224774 31 H 3.967511 7.321112 7.129623 6.462754 5.593863 32 H 3.258950 5.891863 6.017003 5.182460 3.902780 33 H 2.746195 6.301322 6.047756 5.152874 5.041354 34 H 4.303972 8.054162 7.228472 7.166795 7.274055 35 H 3.238441 7.192387 6.179299 6.061952 6.952019 36 H 3.875929 7.276828 6.191177 6.506284 7.104212 37 H 4.372990 6.386380 5.872217 6.321810 5.524635 38 H 4.208321 5.876467 5.831731 5.892972 4.244674 39 H 4.802084 7.328076 7.008530 7.068463 5.822535 40 H 6.435974 7.747792 5.998715 7.114672 9.668801 41 H 6.684357 7.363348 5.696408 7.127294 9.328072 42 H 6.661175 8.259433 6.576536 7.779536 9.799618 26 27 28 29 30 26 H 0.000000 27 H 1.758274 0.000000 28 H 4.189364 3.378349 0.000000 29 H 4.388691 3.253879 1.746894 0.000000 30 H 4.903519 4.318894 1.744413 1.764151 0.000000 31 H 4.310002 4.060748 6.779145 5.738972 6.872676 32 H 2.623293 2.477926 5.514012 4.833787 5.904717 33 H 3.453636 3.916719 6.518071 5.776638 6.521215 34 H 6.184253 5.849551 7.360626 5.923262 6.743048 35 H 5.720320 5.840999 7.164866 5.981695 6.389674 36 H 6.237725 5.921152 6.616681 5.181821 5.648099 37 H 5.343708 4.219488 4.479788 2.766480 3.991590 38 H 4.149048 2.732813 3.918069 2.530000 4.134538 39 H 5.363479 4.191429 5.564478 4.003015 5.454826 40 H 9.184777 9.485016 8.427032 7.837333 6.792896 41 H 9.149641 9.201160 7.592719 7.043694 5.872572 42 H 9.384104 9.371096 8.269740 7.385606 6.578670 31 32 33 34 35 31 H 0.000000 32 H 1.750041 0.000000 33 H 1.750646 1.756339 0.000000 34 H 3.005528 4.226201 3.556799 0.000000 35 H 3.541261 4.322576 3.171029 1.750904 0.000000 36 H 4.218026 4.911985 4.318579 1.750400 1.760268 37 H 4.317666 4.324642 4.915104 3.629097 4.296351 38 H 3.647289 3.171380 4.317533 4.289339 4.908250 39 H 3.159426 3.585333 4.304640 3.108458 4.269006 40 H 9.399181 9.394408 8.582619 7.441667 6.239183 41 H 9.648765 9.500197 8.997808 7.767796 6.819329 42 H 9.076314 9.249876 8.579780 6.789859 5.949484 36 37 38 39 40 36 H 0.000000 37 H 3.126081 0.000000 38 H 4.289496 1.758521 0.000000 39 H 3.517353 1.748416 1.749602 0.000000 40 H 5.844359 7.568681 8.772789 8.843833 0.000000 41 H 6.044130 7.074128 8.338861 8.572785 1.760726 42 H 5.110375 6.727347 8.168961 8.038147 1.764692 41 42 41 H 0.000000 42 H 1.774072 0.000000 Interatomic angles: C1-C2-N3=121.5492 C2-N3-C4=119.5417 N3-C4-C5=121.4231 C2-C1-C6=120.5161 C1-C6-C7=122.2785 C6-C7-Si8=113.1887 C7-Si8-C9=106.2734 C7-Si8-C10=108.7872 C9-Si8-C10=110.0462 C7-Si8-C11=113.102 C9-Si8-C11=108.858 C10-Si8-C11=109.7067 C6-C7-Si12=111.537 Si8-C7-Si12=119.1791 C7-Si12-C13=107.7802 C7-Si12-C14=107.9622 C13-Si12-C14=109.0365 C7-Si12-C15=111.7421 C13-Si12-C15=110.9191 C14-Si12-C15=109.3152 C2-N3-C16=119.509 C4-N3-C16=120.9455 C2-C1-H17=118.9473 C6-C1-H17=120.5344 C1-C2-H18=121.9284 N3-C2-H18=116.5222 N3-C4-H19=116.798 C5-C4-H19=121.7787 C4-C5-H20=118.9647 C6-C7-H21=106.8985 Si8-C7-H21=102.3602 Si12-C7-H21=101.7427 Si8-C9-H22=110.4982 Si8-C9-H23=112.0994 H22-C9-H23=107.1913 Si8-C9-H24=111.748 H22-C9-H24=107.2233 H23-C9-H24=107.8416 Si8-C10-H25=109.2463 Si8-C10-H26=112.3566 H25-C10-H26=107.1575 Si8-C10-H27=112.7539 H25-C10-H27=107.0913 H26-C10-H27=107.9547 Si8-C11-H28=108.4375 Si8-C11-H29=113.5254 H28-C11-H29=106.8502 Si8-C11-H30=112.5256 H28-C11-H30=106.5873 H29-C11-H30=108.5348 Si12-C13-H31=109.4911 Si12-C13-H32=113.1707 H31-C13-H32=107.2452 Si12-C13-H33=111.741 H31-C13-H33=107.0802 H32-C13-H33=107.8371 Si12-C14-H34=109.6311 Si12-C14-H35=111.9782 H34-C14-H35=107.1325 Si12-C14-H36=112.6589 H34-C14-H36=107.1437 H35-C14-H36=108.0339 Si12-C15-H37=112.5403 Si12-C15-H38=112.5415 H37-C15-H38=107.913 Si12-C15-H39=109.5576 H37-C15-H39=106.9032 H38-C15-H39=107.089 N3-C16-H40=108.8298 N3-C16-H41=109.0619 H40-C16-H41=109.4402 N3-C16-H42=109.1659 H40-C16-H42=109.7727 H41-C16-H42=110.5409 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.403466 -0.146512 0.951851 2 6 0 2.755171 -0.155355 1.106744 3 7 0 3.586930 -0.028392 0.053008 4 6 0 3.074944 0.112736 -1.182824 5 6 0 1.729171 0.130188 -1.396603 6 6 0 0.831386 0.004851 -0.325251 7 6 0 -0.641559 0.007899 -0.541307 8 14 0 -1.489015 -1.663867 -0.046743 9 6 0 -0.690286 -2.995766 -1.111899 10 6 0 -3.324327 -1.548127 -0.429370 11 6 0 -1.245083 -2.107909 1.768291 12 14 0 -1.445013 1.686241 0.033615 13 6 0 -2.916120 2.029934 -1.082583 14 6 0 -0.166277 3.051796 -0.196640 15 6 0 -1.971411 1.624574 1.838836 16 6 0 5.064491 -0.030718 0.277048 17 1 0 0.783850 -0.247506 1.815139 18 1 0 3.213812 -0.265418 2.066695 19 1 0 3.773688 0.207354 -1.985938 20 1 0 1.365104 0.238555 -2.395786 21 1 0 -0.804274 0.042038 -1.622525 22 1 0 -1.129115 -3.968305 -0.898528 23 1 0 0.379328 -3.078656 -0.929957 24 1 0 -0.833996 -2.803303 -2.173086 25 1 0 -3.781655 -2.526338 -0.292908 26 1 0 -3.514413 -1.245641 -1.456215 27 1 0 -3.847509 -0.856750 0.225848 28 1 0 -1.886730 -2.955332 2.004764 29 1 0 -1.516339 -1.307444 2.450765 30 1 0 -0.226943 -2.418867 1.987703 31 1 0 -3.315087 3.018754 -0.863494 32 1 0 -3.726241 1.319997 -0.951938 33 1 0 -2.634518 2.024603 -2.133632 34 1 0 -0.620349 4.017546 0.016280 35 1 0 0.207668 3.091554 -1.217653 36 1 0 0.685915 2.944368 0.469996 37 1 0 -1.137135 1.432279 2.510207 38 1 0 -2.731515 0.870523 2.025669 39 1 0 -2.395344 2.584488 2.127736 40 1 0 5.561190 -0.067050 -0.678739 41 1 0 5.332057 -0.902352 0.854207 42 1 0 5.345028 0.870855 0.800364 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5558806 0.3054806 0.2446660 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1426.4046654731 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.68023164 A.U. after 10 cycles Convg = 0.9789D-08 -V/T = 2.0050 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000058156 0.003417823 -0.000046053 2 6 0.000006066 0.000019272 0.000008507 3 7 -0.000018996 -0.000020547 0.000000841 4 6 0.000004257 0.000004706 -0.000022486 5 6 0.000015669 0.000013572 0.000041553 6 6 -0.000970325 -0.005312739 -0.000004617 7 6 0.003254384 0.002508690 -0.000091950 8 14 -0.000075156 0.000015626 0.000099365 9 6 0.000009700 0.000014434 -0.000025508 10 6 -0.000005818 -0.000000201 -0.000000817 11 6 -0.000007183 -0.000048017 -0.000009040 12 14 -0.002123229 -0.000596839 0.000018624 13 6 -0.000037473 -0.000005143 -0.000010029 14 6 0.000017221 0.000005107 0.000000182 15 6 0.000015498 0.000045098 0.000024504 16 6 -0.000000074 0.000015954 -0.000002614 17 1 -0.000010639 -0.000024491 -0.000015694 18 1 0.000000070 -0.000001412 0.000005679 19 1 0.000001111 -0.000003444 0.000004370 20 1 -0.000031586 0.000008581 0.000030208 21 1 0.000003017 -0.000030980 -0.000016180 22 1 0.000006268 -0.000003209 -0.000009959 23 1 -0.000020360 -0.000021386 -0.000005491 24 1 0.000005557 0.000028778 0.000021397 25 1 -0.000007113 -0.000000261 -0.000004457 26 1 0.000016052 0.000002751 0.000003656 27 1 0.000010367 0.000004042 0.000003286 28 1 0.000004646 -0.000000775 -0.000004634 29 1 0.000000344 -0.000013260 -0.000009934 30 1 -0.000018557 -0.000011323 -0.000036164 31 1 -0.000027709 -0.000011253 -0.000016899 32 1 0.000014460 -0.000034557 0.000012227 33 1 0.000005958 0.000021785 0.000003437 34 1 0.000011414 -0.000000096 -0.000009614 35 1 -0.000002272 0.000006820 0.000008676 36 1 0.000000495 0.000019695 -0.000017435 37 1 -0.000000490 -0.000002072 0.000032061 38 1 0.000026013 0.000001137 0.000034841 39 1 -0.000018021 0.000000793 0.000011004 40 1 0.000008892 0.000003236 0.000004361 41 1 0.000007133 -0.000009778 0.000002999 42 1 -0.000011437 -0.000006113 -0.000012204 ------------------------------------------------------------------- Cartesian Forces: Max 0.005312739 RMS 0.000705179 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000061( 1) 3 N 2 0.000003( 2) 1 0.000239( 42) 4 C 3 -0.000035( 3) 2 0.000106( 43) 1 0.000117( 82) 0 5 C 4 -0.000072( 4) 3 -0.000007( 44) 2 0.000048( 83) 0 6 C 1 0.000056( 5) 2 0.000295( 45) 3 0.000177( 84) 0 7 C 6 0.000012( 6) 1 -0.000297( 46) 2 0.000113( 85) 0 8 Si 7 0.000051( 7) 6 0.000258( 47) 1 -0.000129( 86) 0 9 C 8 -0.000021( 8) 7 -0.000020( 48) 6 -0.000035( 87) 0 10 C 8 0.000000( 9) 7 -0.000065( 49) 6 0.000051( 88) 0 11 C 8 0.000015( 10) 7 0.000391( 50) 6 0.000089( 89) 0 12 Si 7 -0.000018( 11) 6 -0.000387( 51) 1 -0.007441( 90) 0 13 C 12 -0.000017( 12) 7 -0.000037( 52) 6 0.000144( 91) 0 14 C 12 0.000018( 13) 7 0.000126( 53) 6 0.000096( 92) 0 15 C 12 -0.000036( 14) 7 -0.000049( 54) 6 0.000372( 93) 0 16 C 3 -0.000008( 15) 2 0.000002( 55) 1 0.000004( 94) 0 17 H 1 0.000017( 16) 2 0.000017( 56) 3 -0.000043( 95) 0 18 H 2 0.000003( 17) 1 0.000010( 57) 6 0.000002( 96) 0 19 H 4 0.000003( 18) 3 -0.000006( 58) 2 0.000006( 97) 0 20 H 5 -0.000042( 19) 4 -0.000026( 59) 3 -0.000015( 98) 0 21 H 7 0.000010( 20) 6 0.000030( 60) 1 0.000060( 99) 0 22 H 9 0.000004( 21) 8 0.000001( 61) 7 0.000022( 100) 0 23 H 9 -0.000003( 22) 8 0.000011( 62) 7 0.000056( 101) 0 24 H 9 0.000002( 23) 8 -0.000027( 63) 7 0.000064( 102) 0 25 H 10 0.000004( 24) 8 0.000005( 64) 7 0.000013( 103) 0 26 H 10 0.000015( 25) 8 -0.000017( 65) 7 0.000000( 104) 0 27 H 10 -0.000004( 26) 8 -0.000001( 66) 7 0.000020( 105) 0 28 H 11 0.000001( 27) 8 -0.000013( 67) 7 -0.000003( 106) 0 29 H 11 -0.000009( 28) 8 0.000006( 68) 7 0.000026( 107) 0 30 H 11 -0.000029( 29) 8 0.000048( 69) 7 -0.000037( 108) 0 31 H 13 -0.000001( 30) 12 -0.000002( 70) 7 -0.000067( 109) 0 32 H 13 0.000009( 31) 12 -0.000023( 71) 7 -0.000069( 110) 0 33 H 13 0.000004( 32) 12 0.000003( 72) 7 -0.000043( 111) 0 34 H 14 0.000002( 33) 12 -0.000008( 73) 7 -0.000027( 112) 0 35 H 14 -0.000001( 34) 12 0.000022( 74) 7 -0.000006( 113) 0 36 H 14 -0.000016( 35) 12 0.000019( 75) 7 -0.000036( 114) 0 37 H 15 0.000027( 36) 12 -0.000035( 76) 7 0.000006( 115) 0 38 H 15 -0.000033( 37) 12 -0.000042( 77) 7 0.000038( 116) 0 39 H 15 0.000000( 38) 12 0.000034( 78) 7 -0.000025( 117) 0 40 H 16 0.000009( 39) 3 0.000002( 79) 2 0.000009( 118) 0 41 H 16 0.000004( 40) 3 0.000003( 80) 2 0.000023( 119) 0 42 H 16 -0.000005( 41) 3 -0.000022( 81) 2 0.000026( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.007440900 RMS 0.000685140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 11 out of a maximum of 130 on scan point 25 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 3 4 5 6 7 8 10 9 11 Trust test= 1.84D+00 RLast= 2.16D-02 DXMaxT set to 6.49D-02 Eigenvalues --- -0.00055 0.00272 0.00430 0.00523 0.00622 Eigenvalues --- 0.00759 0.01053 0.02739 0.03635 0.04209 Eigenvalues --- 0.05209 0.07179 0.07902 0.08006 0.08150 Eigenvalues --- 0.08228 0.08304 0.08411 0.08890 0.09068 Eigenvalues --- 0.09125 0.09212 0.09537 0.09965 0.10059 Eigenvalues --- 0.10641 0.11733 0.12987 0.13528 0.16232 Eigenvalues --- 0.17431 0.17803 0.18324 0.18559 0.18759 Eigenvalues --- 0.18969 0.19572 0.19923 0.20043 0.20268 Eigenvalues --- 0.20688 0.21823 0.22059 0.22952 0.23257 Eigenvalues --- 0.24463 0.24764 0.26819 0.28410 0.29498 Eigenvalues --- 0.29974 0.30220 0.30416 0.30751 0.31264 Eigenvalues --- 0.31688 0.31786 0.32094 0.32499 0.32739 Eigenvalues --- 0.33206 0.33336 0.33447 0.33735 0.33919 Eigenvalues --- 0.34165 0.34218 0.34794 0.35123 0.35194 Eigenvalues --- 0.35681 0.36392 0.36545 0.37442 0.37620 Eigenvalues --- 0.38195 0.38395 0.38414 0.38428 0.38472 Eigenvalues --- 0.38510 0.38529 0.38574 0.38625 0.38644 Eigenvalues --- 0.38704 0.38880 0.39140 0.39291 0.39421 Eigenvalues --- 0.39609 0.39910 0.40222 0.40627 0.40821 Eigenvalues --- 0.41176 0.41257 0.41292 0.41310 0.41609 Eigenvalues --- 0.43450 0.44855 0.47068 0.47286 0.49142 Eigenvalues --- 0.51140 0.51789 0.54062 0.56294 0.58146 Eigenvalues --- 0.61626 0.68732 0.74272 0.78053 0.83994 Eigenvalues --- 1.15581 2.15691 3.50398 24.157751000.00000 RFO step: Lambda=-5.53302165D-04. Quartic linear search produced a step of 2.00000. Maximum step size ( 0.065) exceeded in Quadratic search. -- Step size scaled by 0.001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57112 0.00006 -0.00006 0.00012 0.00006 2.57119 r2 2.54819 0.00000 0.00010 -0.00015 -0.00005 2.54814 r3 2.54189 -0.00004 -0.00012 0.00016 0.00004 2.54194 r4 2.57524 -0.00007 0.00006 -0.00011 -0.00005 2.57519 r5 2.65987 0.00006 0.00007 -0.00015 -0.00008 2.65979 r6 2.81325 0.00001 0.00018 -0.00001 0.00017 2.81343 r7 3.66313 0.00005 0.00003 0.00001 0.00004 3.66317 r8 3.55875 -0.00002 -0.00001 -0.00002 -0.00003 3.55872 r9 3.54955 0.00000 -0.00002 -0.00002 -0.00004 3.54951 r10 3.56103 0.00001 0.00008 0.00002 0.00010 3.56112 r11 3.68032 -0.00002 -0.00002 0.00003 0.00000 3.68032 r12 3.54956 -0.00002 -0.00010 0.00001 -0.00008 3.54947 r13 3.56198 0.00002 0.00004 0.00000 0.00003 3.56202 r14 3.55536 -0.00004 -0.00010 -0.00004 -0.00014 3.55522 r15 2.82410 -0.00001 0.00001 0.00001 0.00002 2.82413 r16 2.01714 0.00002 -0.00008 -0.00002 -0.00010 2.01704 r17 2.02119 0.00000 0.00004 -0.00005 -0.00001 2.02118 r18 2.01961 0.00000 -0.00004 0.00004 -0.00001 2.01960 r19 2.02002 -0.00004 0.00000 0.00001 0.00001 2.02003 r20 2.06722 0.00001 -0.00001 0.00003 0.00002 2.06724 r21 2.05618 0.00000 0.00002 0.00000 0.00002 2.05620 r22 2.05629 0.00000 -0.00001 0.00000 -0.00001 2.05628 r23 2.05608 0.00000 -0.00001 -0.00001 -0.00002 2.05606 r24 2.05682 0.00000 0.00000 0.00000 0.00000 2.05682 r25 2.05454 0.00001 -0.00004 0.00001 -0.00004 2.05451 r26 2.05367 0.00000 0.00007 0.00000 0.00007 2.05373 r27 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 r28 2.05285 -0.00001 -0.00004 -0.00002 -0.00006 2.05279 r29 2.05403 -0.00003 0.00004 0.00002 0.00005 2.05408 r30 2.05706 0.00000 0.00002 0.00000 0.00001 2.05707 r31 2.05048 0.00001 -0.00008 0.00003 -0.00004 2.05044 r32 2.05627 0.00000 -0.00001 -0.00001 -0.00001 2.05626 r33 2.05641 0.00000 0.00000 0.00000 0.00000 2.05641 r34 2.05614 0.00000 -0.00001 0.00000 -0.00001 2.05613 r35 2.05466 -0.00002 0.00002 0.00000 0.00001 2.05467 r36 2.05601 0.00003 -0.00006 0.00000 -0.00005 2.05596 r37 2.05386 -0.00003 0.00011 0.00001 0.00013 2.05399 r38 2.05678 0.00000 -0.00001 0.00000 -0.00001 2.05677 r39 2.03666 0.00001 -0.00006 0.00005 -0.00001 2.03665 r40 2.03920 0.00000 0.00006 -0.00014 -0.00008 2.03912 r41 2.04002 -0.00001 -0.00001 0.00008 0.00007 2.04009 a1 2.12143 0.00024 0.00007 0.00001 0.00008 2.12151 a2 2.08640 0.00011 -0.00002 -0.00001 -0.00003 2.08636 a3 2.11923 -0.00001 -0.00003 0.00000 -0.00004 2.11920 a4 2.10340 0.00029 -0.00007 0.00001 -0.00006 2.10334 a5 2.13416 -0.00030 0.00025 0.00018 0.00044 2.13460 a6 1.97552 0.00026 0.00026 0.00026 0.00052 1.97603 a7 1.85482 -0.00002 0.00011 0.00014 0.00025 1.85507 a8 1.89870 -0.00007 0.00015 -0.00001 0.00015 1.89884 a9 1.97400 0.00039 0.00032 -0.00009 0.00022 1.97423 a10 1.94669 -0.00039 -0.00196 0.00023 -0.00173 1.94496 a11 1.88112 -0.00004 0.00120 -0.00023 0.00097 1.88209 a12 1.88430 0.00013 -0.00059 0.00013 -0.00046 1.88384 a13 1.95027 -0.00005 -0.00037 0.00007 -0.00030 1.94997 a14 2.08583 0.00000 -0.00060 0.00069 0.00009 2.08591 a15 2.07602 0.00002 -0.00004 -0.00003 -0.00007 2.07595 a16 2.12805 0.00001 0.00004 -0.00013 -0.00009 2.12796 a17 2.03851 -0.00001 0.00011 -0.00009 0.00001 2.03852 a18 2.07633 -0.00003 -0.00002 0.00005 0.00003 2.07636 a19 1.86573 0.00003 0.00028 -0.00016 0.00012 1.86585 a20 1.92856 0.00000 -0.00022 0.00002 -0.00020 1.92835 a21 1.95650 0.00001 0.00004 -0.00009 -0.00005 1.95645 a22 1.95037 -0.00003 0.00018 0.00006 0.00024 1.95061 a23 1.90671 0.00001 -0.00014 0.00002 -0.00012 1.90658 a24 1.96099 -0.00002 0.00046 -0.00006 0.00040 1.96139 a25 1.96793 0.00000 -0.00043 0.00006 -0.00037 1.96756 a26 1.89259 -0.00001 -0.00005 0.00000 -0.00005 1.89254 a27 1.98139 0.00001 0.00016 0.00009 0.00025 1.98164 a28 1.96394 0.00005 -0.00007 -0.00012 -0.00018 1.96376 a29 1.91098 0.00000 -0.00039 0.00005 -0.00034 1.91064 a30 1.97520 -0.00002 0.00023 -0.00002 0.00021 1.97541 a31 1.95025 0.00000 0.00011 -0.00003 0.00008 1.95033 a32 1.91342 -0.00001 -0.00009 0.00004 -0.00005 1.91337 a33 1.95439 0.00002 0.00026 -0.00006 0.00020 1.95459 a34 1.96627 0.00002 -0.00015 0.00001 -0.00015 1.96612 a35 1.96420 -0.00003 0.00041 -0.00014 0.00027 1.96447 a36 1.96422 -0.00004 -0.00035 0.00035 0.00000 1.96422 a37 1.91214 0.00003 -0.00019 -0.00027 -0.00046 1.91168 a38 1.89944 0.00000 -0.00011 0.00006 -0.00004 1.89940 a39 1.90349 0.00000 0.00014 -0.00026 -0.00013 1.90336 a40 1.90530 -0.00002 0.00000 0.00022 0.00021 1.90552 d1 0.00181 0.00012 0.00000 0.00015 0.00014 0.00196 d2 -0.00033 0.00005 0.00003 -0.00015 -0.00012 -0.00046 d3 -0.00657 0.00018 0.00008 0.00000 0.00009 -0.00648 d4 3.13186 0.00011 0.00117 -0.00023 0.00094 3.13280 d6 5.24669 -0.00004 -0.00012 -0.00024 -0.00036 5.24632 d7 3.17924 0.00005 0.00002 -0.00042 -0.00041 3.17883 d8 1.04707 0.00009 0.00017 -0.00046 -0.00029 1.04678 d10 2.57939 0.00014 0.00860 -0.00218 0.00642 2.58581 d11 0.52603 0.00010 0.00848 -0.00215 0.00633 0.53236 d12 4.71063 0.00037 0.00871 -0.00249 0.00621 4.71684 d13 3.13117 0.00000 0.00107 -0.00309 -0.00202 3.12915 d14 3.14437 -0.00004 -0.00027 -0.00028 -0.00055 3.14382 d15 3.13777 0.00000 0.00008 0.00008 0.00016 3.13792 d16 3.14418 0.00001 -0.00013 -0.00005 -0.00018 3.14400 d17 3.14798 -0.00001 -0.00047 0.00022 -0.00025 3.14773 d18 9.51901 0.00006 -0.00054 -0.00026 -0.00080 9.51822 d19 3.15588 0.00002 0.00774 -0.00220 0.00554 3.16142 d20 1.07028 0.00006 0.00793 -0.00213 0.00580 1.07608 d21 5.23816 0.00006 0.00766 -0.00214 0.00553 5.24369 d22 2.99806 0.00001 -0.00947 0.00178 -0.00769 2.99037 d23 0.92495 0.00000 -0.00971 0.00182 -0.00789 0.91706 d24 5.07408 0.00002 -0.00985 0.00183 -0.00803 5.06605 d25 2.97202 0.00000 -0.00461 0.00030 -0.00431 2.96771 d26 0.90240 0.00003 -0.00462 0.00022 -0.00440 0.89800 d27 5.02537 -0.00004 -0.00469 0.00019 -0.00450 5.02087 d28 3.25835 -0.00007 0.00000 -0.00037 -0.00037 3.25799 d29 1.17138 -0.00007 0.00010 -0.00038 -0.00028 1.17109 d30 5.32590 -0.00004 -0.00026 -0.00037 -0.00063 5.32527 d31 3.03727 -0.00003 -0.00478 0.00074 -0.00403 3.03323 d32 0.96441 -0.00001 -0.00482 0.00075 -0.00407 0.96034 d33 5.11791 -0.00004 -0.00493 0.00078 -0.00415 5.11376 d34 1.04782 0.00001 -0.00686 0.00126 -0.00560 1.04222 d35 -1.08491 0.00004 -0.00702 0.00113 -0.00589 -1.09080 d36 3.12100 -0.00002 -0.00664 0.00109 -0.00555 3.11545 d37 -3.28597 0.00001 0.01758 -0.03805 -0.02047 -3.30644 d38 0.91447 0.00002 0.01732 -0.03716 -0.01983 0.89464 d39 -1.19514 0.00003 0.01700 -0.03682 -0.01982 -1.21495 d5 11.47260 -0.00013 0.00056 -0.00038 0.00018 11.47279 d9 7.59218 -0.00744 0.00000 0.00000 0.00000 7.59218 Item Value Threshold Converged? Maximum Force 0.000391 0.002500 YES RMS Force 0.000090 0.001667 YES Maximum Displacement 0.020466 0.010000 NO RMS Displacement 0.003899 0.006667 YES Predicted change in Energy=-1.534132D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.360613( 1) 3 3 N 2 1.348417( 2) 1 121.554( 42) 4 4 C 3 1.345135( 3) 2 119.540( 43) 1 0.112( 82) 0 5 5 C 4 1.362733( 4) 3 121.421( 44) 2 -0.026( 83) 0 6 6 C 1 1.407499( 5) 2 120.513( 45) 3 -0.371( 84) 0 7 7 C 6 1.488801( 6) 1 122.303( 46) 2 179.496( 85) 0 8 8 Si 7 1.938466( 7) 6 113.218( 47) 1 657.342( 86) 0 9 9 C 8 1.883195( 8) 7 106.288( 48) 6 300.592( 87) 0 10 10 C 8 1.878318( 9) 7 108.796( 49) 6 182.134( 88) 0 11 11 C 8 1.884466( 10) 7 113.115( 50) 6 59.976( 89) 0 12 12 Si 7 1.947539( 11) 6 111.438( 51) 1 435.000( 90) 0 13 13 C 12 1.878300( 12) 7 107.836( 52) 6 148.156( 91) 0 14 14 C 12 1.884938( 13) 7 107.936( 53) 6 30.502( 92) 0 15 15 C 12 1.881339( 14) 7 111.725( 54) 6 270.255( 93) 0 16 16 C 3 1.494463( 15) 2 119.514( 55) 1 179.287( 94) 0 17 17 H 1 1.067370( 16) 2 118.943( 56) 3 180.128( 95) 0 18 18 H 2 1.069561( 17) 1 121.923( 57) 6 179.790( 96) 0 19 19 H 4 1.068729( 18) 3 116.799( 58) 2 180.138( 97) 0 20 20 H 5 1.068956( 19) 4 118.966( 59) 3 180.352( 98) 0 21 21 H 7 1.093937( 20) 6 106.905( 60) 1 545.354( 99) 0 22 22 H 9 1.088095( 21) 8 110.486( 61) 7 181.136(100) 0 23 23 H 9 1.088136( 22) 8 112.097( 62) 7 61.655(101) 0 24 24 H 9 1.088022( 23) 8 111.762( 63) 7 300.441(102) 0 25 25 H 10 1.088425( 24) 8 109.239( 64) 7 171.336(103) 0 26 26 H 10 1.087198( 25) 8 112.379( 65) 7 52.544(104) 0 27 27 H 10 1.086788( 26) 8 112.733( 66) 7 290.264(105) 0 28 28 H 11 1.088924( 27) 8 108.435( 67) 7 170.037(106) 0 29 29 H 11 1.086291( 28) 8 113.540( 68) 7 51.452(107) 0 30 30 H 11 1.086972( 29) 8 112.515( 69) 7 287.675(108) 0 31 31 H 13 1.088557( 30) 12 109.472( 70) 7 186.669(109) 0 32 32 H 13 1.085046( 31) 12 113.183( 71) 7 67.099(110) 0 33 33 H 13 1.088125( 32) 12 111.746( 72) 7 305.116(111) 0 34 34 H 14 1.088205( 33) 12 109.628( 73) 7 173.791(112) 0 35 35 H 14 1.088058( 34) 12 111.990( 74) 7 55.023(113) 0 36 36 H 14 1.087287( 35) 12 112.651( 75) 7 292.997(114) 0 37 37 H 15 1.087965( 36) 12 112.556( 76) 7 59.715(115) 0 38 38 H 15 1.086924( 37) 12 112.541( 77) 7 -62.498(116) 0 39 39 H 15 1.088398( 38) 12 109.531( 78) 7 178.502(117) 0 40 40 H 16 1.077750( 39) 3 108.827( 79) 2 -189.445(118) 0 41 41 H 16 1.079055( 40) 3 109.055( 80) 2 51.259(119) 0 42 42 H 16 1.079571( 41) 3 109.178( 81) 2 -69.612(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.360613 3 7 0 1.149053 0.000000 2.066238 4 6 0 2.326596 0.002288 1.416027 5 6 0 2.386383 0.004088 0.054607 6 6 0 1.212559 0.007857 -0.714627 7 6 0 1.259180 -0.002908 -2.202659 8 14 0 0.482641 -1.599880 -2.980039 9 6 0 1.470862 -3.052047 -2.301030 10 6 0 0.665218 -1.514201 -4.847498 11 6 0 -1.332068 -1.834719 -2.529602 12 14 0 0.793378 1.737573 -2.942026 13 6 0 1.757587 1.961241 -4.538360 14 6 0 1.333619 3.055941 -1.707912 15 6 0 -1.056434 1.891543 -3.248500 16 6 0 1.095913 0.016183 3.559668 17 1 0 -0.934051 0.002079 -0.516548 18 1 0 -0.907793 -0.002550 1.926181 19 1 0 3.209527 -0.000112 2.018196 20 1 0 3.343417 0.000143 -0.421562 21 1 0 2.311735 -0.091210 -2.487315 22 1 0 1.101901 -3.989357 -2.712453 23 1 0 1.398360 -3.125709 -1.217813 24 1 0 2.524976 -2.979143 -2.560492 25 1 0 0.373512 -2.469201 -5.280569 26 1 0 1.690282 -1.322380 -5.154823 27 1 0 0.032681 -0.753218 -5.296842 28 1 0 -1.736590 -2.641246 -3.139220 29 1 0 -1.943724 -0.957755 -2.721540 30 1 0 -1.468589 -2.131055 -1.492754 31 1 0 1.608812 2.972219 -4.913522 32 1 0 1.449029 1.278284 -5.323017 33 1 0 2.827002 1.831515 -4.384942 34 1 0 1.186809 4.043636 -2.140457 35 1 0 2.388564 2.970087 -1.455742 36 1 0 0.762691 3.022925 -0.783171 37 1 0 -1.641773 1.767008 -2.339909 38 1 0 -1.418623 1.174348 -3.980521 39 1 0 -1.279783 2.884001 -3.635481 40 1 0 2.088055 -0.153604 3.944861 41 1 0 0.440349 -0.771555 3.897402 42 1 0 0.734530 0.977906 3.891279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360613 0.000000 3 N 2.364246 1.348417 0.000000 4 C 2.723635 2.327257 1.345135 0.000000 5 C 2.387011 2.720385 2.361707 1.362733 0.000000 6 C 1.407499 2.403536 2.781601 2.404329 1.403424 7 C 2.537173 3.779213 4.270318 3.772836 2.523071 8 Si 3.416605 4.651217 5.335600 5.029166 3.925051 9 C 4.095505 4.988593 5.337751 4.886487 3.965749 10 C 5.121871 6.424637 7.094128 6.655198 5.412785 11 C 3.396982 4.502707 5.535693 5.685808 4.887354 12 Si 3.507724 4.707580 5.313038 4.935038 3.810833 13 C 5.247123 6.460145 6.916466 6.294124 5.032016 14 C 3.746235 4.531353 4.859737 4.479932 3.678124 15 C 3.904708 5.092928 6.057107 6.063991 5.130886 16 C 3.724584 2.457057 1.494463 2.471835 3.735092 17 H 1.067370 2.096710 3.318149 3.790339 3.369200 18 H 2.129382 1.069561 2.061610 3.274379 3.788724 19 H 3.791330 3.276199 2.061035 1.068729 2.129147 20 H 3.369889 3.788745 3.317286 2.100158 1.068956 21 H 3.396936 4.489876 4.700532 3.904490 2.544803 22 H 4.948389 5.806808 6.225197 5.871750 5.025347 23 H 3.634355 4.286461 4.540617 4.193221 3.520067 24 H 4.669787 5.534063 5.672309 4.974031 3.969586 25 H 5.841308 7.095193 7.789351 7.400486 6.215538 26 H 5.583721 6.859785 7.361069 6.733180 5.420538 27 H 5.350228 6.700008 7.485223 7.134104 5.895035 28 H 4.454955 5.499129 6.511521 6.651919 5.847839 29 H 3.478813 4.621616 5.779739 6.023020 5.232777 30 H 2.987719 3.852253 4.905086 5.235990 4.670543 31 H 5.963645 7.126509 7.600166 7.028435 5.839241 32 H 5.662880 6.957342 7.505004 6.914695 5.605448 33 H 5.529386 6.660165 6.912864 6.103091 4.821124 34 H 4.726634 5.478777 5.835127 5.502744 4.751341 35 H 4.079931 4.739041 4.770969 4.130221 3.328410 36 H 3.214519 3.783594 4.172108 4.050496 3.528687 37 H 3.360493 4.417194 5.506829 5.741886 5.006760 38 H 4.385902 5.649717 6.673481 6.672565 5.668319 39 H 4.813733 5.908998 6.835664 6.843096 5.945706 40 H 4.466038 3.325944 2.105835 2.544839 3.904861 41 H 3.997367 2.687843 2.109673 3.211539 4.376727 42 H 4.078956 2.810712 2.111611 3.100544 4.289171 6 7 8 9 10 6 C 0.000000 7 C 1.488801 0.000000 8 Si 2.872227 1.938466 0.000000 9 C 3.456357 3.058060 1.883195 0.000000 10 C 4.438115 3.103542 1.878318 3.081969 0.000000 11 C 3.628271 3.190139 1.884466 3.064400 3.076447 12 Si 2.851129 1.947539 3.352102 4.879582 3.771111 13 C 4.328245 3.092216 4.090897 5.497356 3.656164 14 C 3.208128 3.099496 4.900932 6.138253 5.584797 15 C 3.888074 3.169353 3.825030 5.632407 4.137629 16 C 4.275895 5.764671 6.764283 6.625889 8.556169 17 H 2.155738 2.766452 3.262219 4.277344 4.859413 18 H 3.386719 4.662948 5.343759 5.729463 7.116332 19 H 3.384711 4.649675 5.914180 5.567134 7.476880 20 H 2.150931 2.741598 4.158114 4.044098 5.390259 21 H 2.088163 1.093937 2.421662 3.083558 3.210356 22 H 4.470041 4.021989 2.482879 1.088095 3.297803 23 H 3.179144 3.277373 2.504423 1.088136 4.038449 24 H 3.748576 3.253960 2.499904 1.088022 3.291679 25 H 5.261905 4.042343 2.461721 3.228241 1.088425 26 H 4.659731 3.262227 2.503016 3.344253 1.087198 27 H 4.792498 3.411925 2.507364 4.040776 1.086788 28 H 4.646921 4.100318 2.456576 3.340519 3.155492 29 H 3.862930 3.382242 2.523171 4.027689 3.411145 30 H 3.516956 3.531812 2.510271 3.184636 4.023426 31 H 5.155112 4.040100 5.090256 6.567795 4.585051 32 H 4.786143 3.378481 3.835007 5.280592 2.939124 33 H 4.404926 3.253542 4.386827 5.480054 4.010123 34 H 4.280324 4.047670 5.748915 7.103182 6.204005 35 H 3.272163 3.266817 5.180793 6.150024 5.880712 36 H 3.049216 3.378922 5.125913 6.301642 6.092107 37 H 3.726040 3.401025 4.032225 5.737012 4.730386 38 H 4.353147 3.423062 3.508862 5.388157 3.510319 39 H 4.797433 4.102871 4.862193 6.677085 4.959455 40 H 4.743774 6.204977 7.254192 6.913252 9.010065 41 H 4.740738 6.202583 6.927272 6.684546 8.779257 42 H 4.731160 6.194621 7.343257 7.424782 9.087443 11 12 13 14 15 11 C 0.000000 12 Si 4.177186 0.000000 13 C 5.290595 1.878300 0.000000 14 C 5.630242 1.884938 3.064238 0.000000 15 C 3.804974 1.881339 3.096338 3.072716 0.000000 16 C 6.811765 6.732513 8.354587 6.086381 7.382461 17 H 2.754021 3.446577 5.220939 3.985944 3.323945 18 H 4.836409 5.442559 7.262990 5.252135 5.512441 19 H 6.683887 5.784559 6.995961 5.171303 7.036680 20 H 5.447083 3.984232 4.827918 3.877098 5.561265 21 H 4.039667 2.420044 2.954052 3.386553 3.981868 22 H 3.255780 5.739827 6.258872 7.120324 6.287348 23 H 3.292823 5.195231 6.085404 6.201386 5.943276 24 H 4.023363 5.038988 5.376639 6.210351 6.084688 25 H 3.298393 4.831358 4.700570 6.649277 5.018978 26 H 4.035948 3.881265 3.341665 5.583735 4.637652 27 H 3.269526 3.511105 3.304373 5.392824 3.518044 28 H 1.088924 5.060996 5.945566 6.628179 4.584837 29 H 1.086291 3.847744 5.051839 5.279979 3.030425 30 H 1.086972 4.709901 6.035795 5.899457 4.408380 31 H 6.118702 2.464971 1.088557 3.218490 3.323206 32 H 5.022794 2.511960 1.085046 4.030182 3.310143 33 H 5.846489 2.495287 1.088125 3.300895 4.046749 34 H 6.407124 2.472899 3.226778 1.088205 3.300212 35 H 6.171097 2.504546 3.304306 1.088058 4.030539 36 H 5.570884 2.512713 4.027212 1.087287 3.266051 37 H 3.619992 2.508660 4.052970 3.303593 1.087965 38 H 3.341728 2.507717 3.319442 4.034845 1.086924 39 H 4.846857 2.468435 3.300347 3.251915 1.088398 40 H 7.512793 7.258233 8.749104 6.544019 8.112637 41 H 6.751160 7.293704 8.964674 6.845962 7.771510 42 H 7.308173 6.875653 8.548240 6.002339 7.417461 16 17 18 19 20 16 C 0.000000 17 H 4.553734 0.000000 18 H 2.585241 2.442875 0.000000 19 H 2.616059 4.857384 4.118349 0.000000 20 H 4.571841 4.278524 4.856408 2.443429 0.000000 21 H 6.168935 3.798388 5.463714 4.594993 2.310855 22 H 7.442035 4.989856 6.438200 6.537217 5.117488 23 H 5.726019 3.964212 4.995714 4.849891 3.766724 24 H 6.962080 5.003025 6.385471 5.505236 3.757793 25 H 9.211341 5.523843 7.724206 8.210442 6.207088 26 H 8.836707 5.491349 7.657190 7.450416 5.185140 27 H 8.953223 4.935205 7.322571 8.010574 5.941118 28 H 7.743391 3.809152 5.771300 7.618307 6.337907 29 H 7.045674 2.608200 4.856632 7.066695 5.844769 30 H 6.059230 2.406028 4.066219 6.225147 5.370741 31 H 8.988669 5.883984 7.871727 7.710107 5.658604 32 H 8.978847 5.514518 7.729555 7.656831 5.408014 33 H 8.331202 5.697090 7.559283 6.670934 4.396475 34 H 6.979976 4.844513 6.107088 6.143100 4.894425 35 H 5.962452 4.553123 5.580318 4.643739 3.286616 36 H 5.292616 3.474987 4.391424 4.793059 3.991005 37 H 6.735379 2.634481 4.676493 6.756546 5.626188 38 H 8.032353 3.688920 6.044433 7.667056 6.059866 39 H 8.101758 4.260603 6.277152 7.774064 6.326127 40 H 1.077750 5.390875 3.615659 2.234569 4.545902 41 H 1.079055 4.687264 2.508898 3.434369 5.260872 42 H 1.079571 4.813039 2.742285 3.254315 5.134482 21 22 23 24 25 21 H 0.000000 22 H 4.087779 0.000000 23 H 3.413807 1.751492 0.000000 24 H 2.896719 1.751790 1.758844 0.000000 25 H 4.148953 3.071912 4.241144 3.505375 0.000000 26 H 3.002929 3.663896 4.340192 3.189378 1.750684 27 H 3.677741 4.277253 4.912461 4.319014 1.749580 28 H 4.828726 3.171208 3.708695 4.313936 3.011231 29 H 4.349102 4.297269 4.258021 4.907262 3.768645 30 H 4.409191 3.398289 3.047019 4.219938 4.225545 31 H 3.970538 7.318825 7.133532 6.464891 5.591935 32 H 3.265115 5.889277 6.020833 5.187956 3.898998 33 H 2.750156 6.297281 6.053577 5.153859 5.031692 34 H 4.299153 8.053779 7.231565 7.161462 7.275905 35 H 3.231344 7.188093 6.180279 6.052472 6.948064 36 H 3.873174 7.280748 6.196668 6.503025 7.109254 37 H 4.370919 6.387666 5.868577 6.319526 5.536635 38 H 4.212703 5.884292 5.835961 5.900842 4.263488 39 H 4.803036 7.332628 7.009578 7.071650 5.839218 40 H 6.436367 7.746310 5.996857 7.105926 9.664896 41 H 6.688017 7.381197 5.711852 7.136071 9.333896 42 H 6.657105 8.271513 6.586588 7.777485 9.804880 26 27 28 29 30 26 H 0.000000 27 H 1.758339 0.000000 28 H 4.188737 3.369021 0.000000 29 H 4.388601 3.252720 1.746855 0.000000 30 H 4.903384 4.315476 1.744411 1.764171 0.000000 31 H 4.302144 4.063250 6.771326 5.733236 6.871351 32 H 2.617240 2.476636 5.502713 4.824762 5.899746 33 H 3.439753 3.914158 6.510283 5.771201 6.520646 34 H 6.175274 5.857011 7.364200 5.928896 6.752590 35 H 5.709297 5.845274 7.165058 5.983219 6.395362 36 H 6.233253 5.930041 6.624213 5.189198 5.660886 37 H 5.345152 4.230696 4.481138 2.767879 3.992814 38 H 4.156673 2.748544 3.920160 2.531132 4.137291 39 H 5.368736 4.208567 5.566264 4.004397 5.456896 40 H 9.183056 9.486473 8.426177 7.832164 6.791736 41 H 9.154699 9.203295 7.599266 7.037674 5.877589 42 H 9.382789 9.376083 8.284479 7.392510 6.595997 31 32 33 34 35 31 H 0.000000 32 H 1.750038 0.000000 33 H 1.750597 1.756377 0.000000 34 H 3.002650 4.224289 3.552664 0.000000 35 H 3.544610 4.324435 3.173135 1.750873 0.000000 36 H 4.216431 4.911724 4.318980 1.750415 1.760286 37 H 4.317676 4.323291 4.914903 3.636440 4.297996 38 H 3.642553 3.168047 4.315177 4.290329 4.908549 39 H 3.159929 3.587829 4.305241 3.108685 4.267955 40 H 9.405923 9.399586 8.594903 7.447158 6.246140 41 H 9.644352 9.499231 9.003850 7.758802 6.815539 42 H 9.070070 9.246836 8.579214 6.781231 5.940980 36 37 38 39 40 36 H 0.000000 37 H 3.127652 0.000000 38 H 4.289337 1.758593 0.000000 39 H 3.510935 1.748489 1.749640 0.000000 40 H 5.848180 7.556368 8.767664 8.833513 0.000000 41 H 6.034049 7.048658 8.324902 8.547880 1.760412 42 H 5.102292 6.715445 8.163326 8.021394 1.764997 41 42 41 H 0.000000 42 H 1.774033 0.000000 Interatomic angles: C1-C2-N3=121.5538 C2-N3-C4=119.5398 N3-C4-C5=121.421 C2-C1-C6=120.5126 C1-C6-C7=122.3034 C6-C7-Si8=113.2182 C7-Si8-C9=106.2878 C7-Si8-C10=108.7956 C9-Si8-C10=110.0381 C7-Si8-C11=113.1148 C9-Si8-C11=108.8477 C10-Si8-C11=109.6901 C6-C7-Si12=111.438 Si8-C7-Si12=119.2214 C7-Si12-C13=107.836 C7-Si12-C14=107.9358 C13-Si12-C14=109.0275 C7-Si12-C15=111.7249 C13-Si12-C15=110.8882 C14-Si12-C15=109.3429 C2-N3-C16=119.514 C4-N3-C16=120.941 C2-C1-H17=118.9434 C6-C1-H17=120.5421 C1-C2-H18=121.9234 N3-C2-H18=116.5227 N3-C4-H19=116.7988 C5-C4-H19=121.78 C4-C5-H20=118.9665 C6-C7-H21=106.9054 Si8-C7-H21=102.3914 Si12-C7-H21=101.7403 Si8-C9-H22=110.4865 Si8-C9-H23=112.0966 H22-C9-H23=107.1873 Si8-C9-H24=111.7619 H22-C9-H24=107.2219 H23-C9-H24=107.8473 Si8-C10-H25=109.2393 Si8-C10-H26=112.3794 H25-C10-H26=107.159 Si8-C10-H27=112.7329 H25-C10-H27=107.0904 H26-C10-H27=107.9594 Si8-C11-H28=108.4346 Si8-C11-H29=113.5398 H28-C11-H29=106.8489 Si8-C11-H30=112.5151 H28-C11-H30=106.585 H29-C11-H30=108.5368 Si12-C13-H31=109.4716 Si12-C13-H32=113.1827 H31-C13-H32=107.246 Si12-C13-H33=111.7459 H31-C13-H33=107.0758 H32-C13-H33=107.8426 Si12-C14-H34=109.628 Si12-C14-H35=111.9896 H34-C14-H35=107.1302 Si12-C14-H36=112.6505 H34-C14-H36=107.1445 H35-C14-H36=108.0354 Si12-C15-H37=112.5559 Si12-C15-H38=112.5413 H37-C15-H38=107.9167 Si12-C15-H39=109.531 H37-C15-H39=106.9119 H38-C15-H39=107.0879 N3-C16-H40=108.8274 N3-C16-H41=109.0547 H40-C16-H41=109.4149 N3-C16-H42=109.1781 H40-C16-H42=109.7986 H41-C16-H42=110.5377 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.402828 -0.150061 0.951830 2 6 0 2.754576 -0.159950 1.106577 3 7 0 3.586382 -0.033240 0.052883 4 6 0 3.074415 0.108866 -1.182869 5 6 0 1.728659 0.127409 -1.396503 6 6 0 0.830817 0.002063 -0.325165 7 6 0 -0.642151 0.007534 -0.541648 8 14 0 -1.493462 -1.662296 -0.047090 9 6 0 -0.697869 -2.996385 -1.111826 10 6 0 -3.328478 -1.542664 -0.429823 11 6 0 -1.251119 -2.107066 1.768031 12 14 0 -1.439944 1.688404 0.033775 13 6 0 -2.917452 2.032822 -1.073634 14 6 0 -0.160131 3.051046 -0.207633 15 6 0 -1.955861 1.631340 1.842093 16 6 0 5.063939 -0.034116 0.277035 17 1 0 0.783324 -0.251411 1.815093 18 1 0 3.213154 -0.270751 2.066469 19 1 0 3.773164 0.203410 -1.985983 20 1 0 1.364539 0.236757 -2.395566 21 1 0 -0.804638 0.042653 -1.622880 22 1 0 -1.143096 -3.966822 -0.902126 23 1 0 0.370471 -3.085750 -0.925537 24 1 0 -0.836097 -2.801132 -2.173222 25 1 0 -3.786315 -2.521654 -0.300856 26 1 0 -3.518261 -1.232269 -1.454340 27 1 0 -3.851358 -0.856036 0.230668 28 1 0 -1.898065 -2.950227 2.005298 29 1 0 -1.516575 -1.304701 2.450506 30 1 0 -0.234823 -2.424637 1.986657 31 1 0 -3.313043 3.022753 -0.853408 32 1 0 -3.728101 1.324693 -0.936789 33 1 0 -2.642556 2.025542 -2.126438 34 1 0 -0.612372 4.018491 0.001455 35 1 0 0.210968 3.084969 -1.229888 36 1 0 0.693799 2.946021 0.457173 37 1 0 -1.119078 1.433867 2.508776 38 1 0 -2.720120 0.882664 2.033919 39 1 0 -2.371573 2.594403 2.132443 40 1 0 5.560539 -0.091741 -0.677749 41 1 0 5.329489 -0.894303 0.871948 42 1 0 5.346606 0.877356 0.781804 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5557498 0.3055547 0.2446736 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1426.4057831461 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.68023384 A.U. after 10 cycles Convg = 0.3259D-08 -V/T = 2.0050 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000026029 0.003294436 -0.000066593 2 6 0.000012978 0.000009125 0.000017205 3 7 -0.000137849 0.000022931 -0.000002852 4 6 0.000027718 0.000000835 -0.000030375 5 6 0.000026434 -0.000007436 0.000084282 6 6 -0.000879778 -0.005234826 -0.000024404 7 6 0.003153756 0.002548986 -0.000040235 8 14 -0.000082104 0.000021933 0.000089300 9 6 0.000013581 0.000021711 -0.000011018 10 6 -0.000002528 0.000010227 -0.000013119 11 6 0.000014772 -0.000062977 0.000018995 12 14 -0.002103619 -0.000667804 -0.000078448 13 6 -0.000003389 0.000006729 0.000005133 14 6 -0.000030563 0.000012812 0.000004451 15 6 0.000005431 0.000067451 0.000028562 16 6 0.000062625 -0.000003847 -0.000003238 17 1 -0.000039890 -0.000019022 -0.000040228 18 1 0.000004167 -0.000000402 -0.000003167 19 1 0.000007963 -0.000003305 0.000019976 20 1 -0.000035290 -0.000011140 0.000040836 21 1 -0.000008564 -0.000065481 -0.000014442 22 1 0.000000751 -0.000000112 -0.000002900 23 1 -0.000002218 -0.000007502 0.000002676 24 1 0.000008536 0.000024981 0.000014723 25 1 -0.000020295 0.000003412 -0.000003979 26 1 0.000013870 -0.000014061 -0.000000514 27 1 0.000026240 0.000013625 0.000006508 28 1 0.000004735 -0.000002770 -0.000002014 29 1 -0.000009590 0.000004923 -0.000026211 30 1 -0.000017290 0.000020038 -0.000029193 31 1 -0.000024428 -0.000007674 -0.000019224 32 1 0.000011107 -0.000024551 0.000025335 33 1 0.000014747 0.000011645 -0.000006900 34 1 0.000004668 0.000000336 -0.000004220 35 1 -0.000000358 0.000004313 -0.000003171 36 1 0.000012096 0.000020909 -0.000013006 37 1 -0.000020700 0.000024017 0.000023613 38 1 0.000061673 0.000003861 0.000063348 39 1 -0.000057035 0.000000240 0.000007782 40 1 0.000030998 0.000004867 0.000019162 41 1 -0.000001566 -0.000004789 -0.000002537 42 1 -0.000015763 -0.000016645 -0.000029894 ------------------------------------------------------------------- Cartesian Forces: Max 0.005234826 RMS 0.000692682 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000109( 1) 3 N 2 0.000020( 2) 1 0.000433( 42) 4 C 3 -0.000032( 3) 2 0.000346( 43) 1 -0.000107( 82) 0 5 C 4 -0.000125( 4) 3 0.000033( 44) 2 -0.000040( 83) 0 6 C 1 0.000055( 5) 2 0.000511( 45) 3 -0.000019( 84) 0 7 C 6 -0.000006( 6) 1 -0.000513( 46) 2 0.000026( 85) 0 8 Si 7 -0.000024( 7) 6 0.000024( 47) 1 0.000005( 86) 0 9 C 8 -0.000018( 8) 7 -0.000157( 48) 6 -0.000045( 87) 0 10 C 8 0.000013( 9) 7 -0.000081( 49) 6 0.000075( 88) 0 11 C 8 0.000003( 10) 7 0.000222( 50) 6 0.000124( 89) 0 12 Si 7 0.000007( 11) 6 -0.000175( 51) 1 -0.007500( 90) 0 13 C 12 -0.000006( 12) 7 -0.000063( 52) 6 0.000030( 91) 0 14 C 12 0.000012( 13) 7 0.000179( 53) 6 0.000014( 92) 0 15 C 12 -0.000002( 14) 7 0.000004( 54) 6 0.000456( 93) 0 16 C 3 -0.000019( 15) 2 0.000165( 55) 1 0.000041( 94) 0 17 H 1 0.000054( 16) 2 0.000032( 56) 3 -0.000034( 95) 0 18 H 2 -0.000005( 17) 1 -0.000001( 57) 6 0.000001( 96) 0 19 H 4 0.000018( 18) 3 -0.000024( 58) 2 0.000006( 97) 0 20 H 5 -0.000050( 19) 4 -0.000042( 59) 3 0.000020( 98) 0 21 H 7 0.000001( 20) 6 0.000031( 60) 1 0.000130( 99) 0 22 H 9 0.000001( 21) 8 -0.000002( 61) 7 0.000005( 100) 0 23 H 9 0.000003( 22) 8 0.000010( 62) 7 0.000011( 101) 0 24 H 9 0.000006( 23) 8 -0.000026( 63) 7 0.000051( 102) 0 25 H 10 0.000004( 24) 8 0.000002( 64) 7 0.000040( 103) 0 26 H 10 0.000011( 25) 8 -0.000006( 65) 7 0.000031( 104) 0 27 H 10 -0.000008( 26) 8 0.000000( 66) 7 0.000055( 105) 0 28 H 11 0.000001( 27) 8 -0.000011( 67) 7 0.000003( 106) 0 29 H 11 0.000014( 28) 8 -0.000007( 68) 7 0.000046( 107) 0 30 H 11 -0.000031( 29) 8 0.000042( 69) 7 0.000024( 108) 0 31 H 13 0.000003( 30) 12 0.000004( 70) 7 -0.000062( 109) 0 32 H 13 -0.000006( 31) 12 -0.000037( 71) 7 -0.000060( 110) 0 33 H 13 0.000012( 32) 12 0.000023( 72) 7 -0.000022( 111) 0 34 H 14 0.000001( 33) 12 -0.000004( 73) 7 -0.000011( 112) 0 35 H 14 -0.000001( 34) 12 0.000003( 74) 7 0.000009( 113) 0 36 H 14 -0.000018( 35) 12 0.000037( 75) 7 -0.000020( 114) 0 37 H 15 0.000028( 36) 12 0.000017( 76) 7 0.000050( 115) 0 38 H 15 -0.000066( 37) 12 -0.000101( 77) 7 0.000063( 116) 0 39 H 15 0.000009( 38) 12 0.000113( 78) 7 -0.000028( 117) 0 40 H 16 0.000035( 39) 3 0.000015( 79) 2 0.000019( 118) 0 41 H 16 0.000004( 40) 3 -0.000008( 80) 2 0.000003( 119) 0 42 H 16 -0.000019( 41) 3 -0.000050( 81) 2 0.000041( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.007499536 RMS 0.000693015 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 12 out of a maximum of 130 on scan point 25 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 3 4 5 6 7 8 10 9 11 12 Trust test= 1.43D+00 RLast= 4.27D-02 DXMaxT set to 9.17D-02 Eigenvalues --- 0.00009 0.00306 0.00473 0.00508 0.00608 Eigenvalues --- 0.00736 0.01010 0.02720 0.03635 0.04209 Eigenvalues --- 0.05186 0.07159 0.07901 0.08007 0.08151 Eigenvalues --- 0.08228 0.08304 0.08411 0.08890 0.09067 Eigenvalues --- 0.09123 0.09208 0.09537 0.09954 0.10053 Eigenvalues --- 0.10631 0.11735 0.12985 0.13523 0.16229 Eigenvalues --- 0.17432 0.17803 0.18324 0.18560 0.18759 Eigenvalues --- 0.18969 0.19571 0.19921 0.20044 0.20268 Eigenvalues --- 0.20688 0.21824 0.22063 0.22950 0.23257 Eigenvalues --- 0.24464 0.24768 0.26818 0.28410 0.29497 Eigenvalues --- 0.29975 0.30220 0.30415 0.30751 0.31265 Eigenvalues --- 0.31688 0.31786 0.32095 0.32499 0.32740 Eigenvalues --- 0.33207 0.33336 0.33447 0.33735 0.33918 Eigenvalues --- 0.34169 0.34219 0.34791 0.35124 0.35194 Eigenvalues --- 0.35681 0.36392 0.36543 0.37439 0.37619 Eigenvalues --- 0.38195 0.38395 0.38414 0.38428 0.38472 Eigenvalues --- 0.38511 0.38529 0.38574 0.38625 0.38644 Eigenvalues --- 0.38704 0.38880 0.39140 0.39291 0.39421 Eigenvalues --- 0.39610 0.39909 0.40222 0.40627 0.40821 Eigenvalues --- 0.41176 0.41257 0.41287 0.41310 0.41609 Eigenvalues --- 0.43450 0.44854 0.47074 0.47287 0.49142 Eigenvalues --- 0.51134 0.51789 0.54062 0.56294 0.58141 Eigenvalues --- 0.61626 0.68733 0.74266 0.78035 0.83995 Eigenvalues --- 1.15584 2.15684 3.50397 24.157761000.00000 RFO step: Lambda=-1.15432572D-05. Quartic linear search produced a step of 0.04543. Maximum step size ( 0.092) exceeded in Quadratic search. -- Step size scaled by 0.355 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57119 0.00011 0.00000 -0.00018 -0.00018 2.57101 r2 2.54814 0.00002 0.00000 0.00024 0.00024 2.54837 r3 2.54194 -0.00003 0.00000 -0.00026 -0.00026 2.54168 r4 2.57519 -0.00013 0.00000 0.00018 0.00018 2.57537 r5 2.65979 0.00006 0.00000 0.00022 0.00022 2.66001 r6 2.81343 -0.00001 0.00001 0.00000 0.00001 2.81343 r7 3.66317 -0.00002 0.00000 -0.00001 0.00000 3.66316 r8 3.55872 -0.00002 0.00000 0.00003 0.00002 3.55875 r9 3.54951 0.00001 0.00000 0.00001 0.00001 3.54951 r10 3.56112 0.00000 0.00000 -0.00001 -0.00001 3.56112 r11 3.68032 0.00001 0.00000 -0.00006 -0.00006 3.68026 r12 3.54947 -0.00001 0.00000 0.00000 -0.00001 3.54946 r13 3.56202 0.00001 0.00000 0.00000 0.00000 3.56202 r14 3.55522 0.00000 -0.00001 0.00004 0.00003 3.55525 r15 2.82413 -0.00002 0.00000 -0.00001 -0.00001 2.82412 r16 2.01704 0.00005 0.00000 0.00001 0.00001 2.01705 r17 2.02118 -0.00001 0.00000 0.00007 0.00007 2.02125 r18 2.01960 0.00002 0.00000 -0.00006 -0.00006 2.01955 r19 2.02003 -0.00005 0.00000 0.00000 0.00000 2.02003 r20 2.06724 0.00000 0.00000 -0.00002 -0.00002 2.06722 r21 2.05620 0.00000 0.00000 0.00000 0.00000 2.05620 r22 2.05628 0.00000 0.00000 0.00000 0.00000 2.05628 r23 2.05606 0.00001 0.00000 0.00001 0.00001 2.05607 r24 2.05682 0.00000 0.00000 0.00000 0.00000 2.05683 r25 2.05451 0.00001 0.00000 -0.00001 -0.00001 2.05449 r26 2.05373 -0.00001 0.00000 0.00001 0.00001 2.05374 r27 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 r28 2.05279 0.00001 0.00000 0.00001 0.00001 2.05281 r29 2.05408 -0.00003 0.00000 -0.00001 -0.00001 2.05407 r30 2.05707 0.00000 0.00000 0.00000 0.00000 2.05708 r31 2.05044 -0.00001 0.00000 -0.00002 -0.00002 2.05042 r32 2.05626 0.00001 0.00000 0.00000 0.00000 2.05626 r33 2.05641 0.00000 0.00000 0.00000 0.00000 2.05641 r34 2.05613 0.00000 0.00000 0.00000 0.00000 2.05613 r35 2.05467 -0.00002 0.00000 0.00001 0.00001 2.05468 r36 2.05596 0.00003 0.00000 -0.00001 -0.00001 2.05594 r37 2.05399 -0.00007 0.00001 0.00000 0.00001 2.05400 r38 2.05677 0.00001 0.00000 0.00000 0.00000 2.05678 r39 2.03665 0.00003 0.00000 -0.00009 -0.00009 2.03657 r40 2.03912 0.00000 0.00000 0.00020 0.00019 2.03931 r41 2.04009 -0.00002 0.00000 -0.00011 -0.00011 2.03999 a1 2.12151 0.00043 0.00000 -0.00001 -0.00001 2.12151 a2 2.08636 0.00035 0.00000 0.00002 0.00002 2.08638 a3 2.11920 0.00003 0.00000 -0.00001 -0.00001 2.11919 a4 2.10334 0.00051 0.00000 -0.00003 -0.00003 2.10331 a5 2.13460 -0.00051 0.00002 -0.00014 -0.00012 2.13447 a6 1.97603 0.00002 0.00002 -0.00033 -0.00031 1.97572 a7 1.85507 -0.00016 0.00001 -0.00017 -0.00016 1.85492 a8 1.89884 -0.00008 0.00001 0.00005 0.00006 1.89890 a9 1.97423 0.00022 0.00001 0.00002 0.00003 1.97426 a10 1.94496 -0.00017 -0.00008 0.00002 -0.00006 1.94490 a11 1.88209 -0.00006 0.00004 0.00018 0.00023 1.88232 a12 1.88384 0.00018 -0.00002 -0.00019 -0.00021 1.88363 a13 1.94997 0.00000 -0.00001 -0.00001 -0.00002 1.94995 a14 2.08591 0.00017 0.00000 -0.00107 -0.00107 2.08485 a15 2.07595 0.00003 0.00000 0.00006 0.00006 2.07601 a16 2.12796 0.00000 0.00000 0.00019 0.00018 2.12815 a17 2.03852 -0.00002 0.00000 0.00015 0.00015 2.03868 a18 2.07636 -0.00004 0.00000 -0.00006 -0.00006 2.07630 a19 1.86585 0.00003 0.00001 0.00009 0.00009 1.86594 a20 1.92835 0.00000 -0.00001 0.00002 0.00001 1.92836 a21 1.95645 0.00001 0.00000 0.00002 0.00002 1.95648 a22 1.95061 -0.00003 0.00001 -0.00004 -0.00002 1.95059 a23 1.90658 0.00000 -0.00001 -0.00003 -0.00003 1.90655 a24 1.96139 -0.00001 0.00002 0.00009 0.00010 1.96149 a25 1.96756 0.00000 -0.00002 -0.00008 -0.00009 1.96747 a26 1.89254 -0.00001 0.00000 0.00004 0.00004 1.89258 a27 1.98164 -0.00001 0.00001 -0.00008 -0.00007 1.98158 a28 1.96376 0.00004 -0.00001 0.00005 0.00004 1.96380 a29 1.91064 0.00000 -0.00002 -0.00006 -0.00007 1.91057 a30 1.97541 -0.00004 0.00001 -0.00003 -0.00002 1.97539 a31 1.95033 0.00002 0.00000 0.00009 0.00009 1.95043 a32 1.91337 0.00000 0.00000 0.00002 0.00002 1.91339 a33 1.95459 0.00000 0.00001 0.00002 0.00003 1.95462 a34 1.96612 0.00004 -0.00001 -0.00002 -0.00003 1.96609 a35 1.96447 0.00002 0.00001 0.00013 0.00015 1.96462 a36 1.96422 -0.00010 0.00000 -0.00029 -0.00029 1.96393 a37 1.91168 0.00011 -0.00002 0.00020 0.00018 1.91186 a38 1.89940 0.00001 0.00000 -0.00011 -0.00011 1.89929 a39 1.90336 -0.00001 -0.00001 0.00037 0.00037 1.90373 a40 1.90552 -0.00005 0.00001 -0.00028 -0.00027 1.90525 d1 0.00196 -0.00011 0.00001 -0.00016 -0.00016 0.00180 d2 -0.00046 -0.00004 -0.00001 0.00017 0.00016 -0.00030 d3 -0.00648 -0.00002 0.00000 0.00002 0.00002 -0.00646 d4 3.13280 0.00003 0.00004 0.00015 0.00020 3.13299 d6 5.24632 -0.00005 -0.00002 0.00051 0.00049 5.24681 d7 3.17883 0.00008 -0.00002 0.00062 0.00060 3.17943 d8 1.04678 0.00012 -0.00001 0.00060 0.00059 1.04737 d10 2.58581 0.00003 0.00029 0.00183 0.00212 2.58793 d11 0.53236 0.00001 0.00029 0.00180 0.00209 0.53445 d12 4.71684 0.00046 0.00028 0.00204 0.00232 4.71917 d13 3.12915 0.00004 -0.00009 0.00430 0.00421 3.13336 d14 3.14382 -0.00003 -0.00002 0.00040 0.00037 3.14419 d15 3.13792 0.00000 0.00001 -0.00010 -0.00010 3.13783 d16 3.14400 0.00001 -0.00001 0.00001 0.00001 3.14401 d17 3.14773 0.00002 -0.00001 -0.00031 -0.00033 3.14740 d18 9.51822 0.00013 -0.00004 0.00023 0.00019 9.51841 d19 3.16142 0.00001 0.00025 0.00176 0.00201 3.16343 d20 1.07608 0.00001 0.00026 0.00170 0.00196 1.07804 d21 5.24369 0.00005 0.00025 0.00174 0.00199 5.24567 d22 2.99037 0.00004 -0.00035 -0.00206 -0.00241 2.98796 d23 0.91706 0.00003 -0.00036 -0.00211 -0.00247 0.91459 d24 5.06605 0.00006 -0.00036 -0.00213 -0.00249 5.06356 d25 2.96771 0.00000 -0.00020 -0.00050 -0.00069 2.96701 d26 0.89800 0.00005 -0.00020 -0.00046 -0.00066 0.89734 d27 5.02087 0.00002 -0.00020 -0.00040 -0.00061 5.02026 d28 3.25799 -0.00006 -0.00002 0.00131 0.00129 3.25928 d29 1.17109 -0.00006 -0.00001 0.00137 0.00136 1.17245 d30 5.32527 -0.00002 -0.00003 0.00133 0.00130 5.32657 d31 3.03323 -0.00001 -0.00018 -0.00088 -0.00106 3.03217 d32 0.96034 0.00001 -0.00019 -0.00091 -0.00110 0.95924 d33 5.11376 -0.00002 -0.00019 -0.00089 -0.00108 5.11269 d34 1.04222 0.00005 -0.00025 -0.00160 -0.00185 1.04037 d35 -1.09080 0.00006 -0.00027 -0.00152 -0.00179 -1.09259 d36 3.11545 -0.00003 -0.00025 -0.00146 -0.00171 3.11374 d37 -3.30644 0.00002 -0.00093 0.05395 0.05302 -3.25342 d38 0.89464 0.00000 -0.00090 0.05271 0.05181 0.94645 d39 -1.21495 0.00004 -0.00090 0.05219 0.05129 -1.16367 d5 11.47279 0.00001 0.00001 0.00017 0.00018 11.47297 d9 7.59218 -0.00750 0.00000 0.00000 0.00000 7.59218 Item Value Threshold Converged? Maximum Force 0.000513 0.002500 YES RMS Force 0.000108 0.001667 YES Maximum Displacement 0.053020 0.010000 NO RMS Displacement 0.008272 0.006667 NO Predicted change in Energy=-3.423256D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.360518( 1) 3 3 N 2 1.348542( 2) 1 121.553( 42) 4 4 C 3 1.344997( 3) 2 119.541( 43) 1 0.103( 82) 0 5 5 C 4 1.362828( 4) 3 121.421( 44) 2 -0.017( 83) 0 6 6 C 1 1.407615( 5) 2 120.511( 45) 3 -0.370( 84) 0 7 7 C 6 1.488803( 6) 1 122.296( 46) 2 179.507( 85) 0 8 8 Si 7 1.938463( 7) 6 113.200( 47) 1 657.353( 86) 0 9 9 C 8 1.883209( 8) 7 106.279( 48) 6 300.620( 87) 0 10 10 C 8 1.878322( 9) 7 108.799( 49) 6 182.168( 88) 0 11 11 C 8 1.884462( 10) 7 113.117( 50) 6 60.010( 89) 0 12 12 Si 7 1.947508( 11) 6 111.434( 51) 1 435.000( 90) 0 13 13 C 12 1.878295( 12) 7 107.849( 52) 6 148.277( 91) 0 14 14 C 12 1.884938( 13) 7 107.924( 53) 6 30.622( 92) 0 15 15 C 12 1.881356( 14) 7 111.724( 54) 6 270.388( 93) 0 16 16 C 3 1.494460( 15) 2 119.453( 55) 1 179.528( 94) 0 17 17 H 1 1.067374( 16) 2 118.947( 56) 3 180.149( 95) 0 18 18 H 2 1.069598( 17) 1 121.934( 57) 6 179.784( 96) 0 19 19 H 4 1.068698( 18) 3 116.807( 58) 2 180.138( 97) 0 20 20 H 5 1.068956( 19) 4 118.963( 59) 3 180.333( 98) 0 21 21 H 7 1.093925( 20) 6 106.911( 60) 1 545.364( 99) 0 22 22 H 9 1.088093( 21) 8 110.487( 61) 7 181.251(100) 0 23 23 H 9 1.088136( 22) 8 112.098( 62) 7 61.767(101) 0 24 24 H 9 1.088025( 23) 8 111.760( 63) 7 300.555(102) 0 25 25 H 10 1.088426( 24) 8 109.237( 64) 7 171.198(103) 0 26 26 H 10 1.087192( 25) 8 112.385( 65) 7 52.402(104) 0 27 27 H 10 1.086793( 26) 8 112.727( 66) 7 290.121(105) 0 28 28 H 11 1.088923( 27) 8 108.437( 67) 7 169.997(106) 0 29 29 H 11 1.086298( 28) 8 113.536( 68) 7 51.414(107) 0 30 30 H 11 1.086968( 29) 8 112.518( 69) 7 287.640(108) 0 31 31 H 13 1.088558( 30) 12 109.467( 70) 7 186.743(109) 0 32 32 H 13 1.085035( 31) 12 113.182( 71) 7 67.177(110) 0 33 33 H 13 1.088126( 32) 12 111.751( 72) 7 305.190(111) 0 34 34 H 14 1.088204( 33) 12 109.629( 73) 7 173.730(112) 0 35 35 H 14 1.088058( 34) 12 111.992( 74) 7 54.961(113) 0 36 36 H 14 1.087291( 35) 12 112.649( 75) 7 292.935(114) 0 37 37 H 15 1.087958( 36) 12 112.564( 76) 7 59.609(115) 0 38 38 H 15 1.086928( 37) 12 112.525( 77) 7 -62.601(116) 0 39 39 H 15 1.088399( 38) 12 109.541( 78) 7 178.404(117) 0 40 40 H 16 1.077704( 39) 3 108.821( 79) 2 -186.407(118) 0 41 41 H 16 1.079157( 40) 3 109.076( 80) 2 54.228(119) 0 42 42 H 16 1.079515( 41) 3 109.163( 81) 2 -66.673(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.360518 3 7 0 1.149162 0.000000 2.066202 4 6 0 2.326595 0.002106 1.416075 5 6 0 2.386395 0.003908 0.054560 6 6 0 1.212684 0.007828 -0.714645 7 6 0 1.259168 -0.002692 -2.202685 8 14 0 0.481945 -1.599494 -2.979722 9 6 0 1.469476 -3.051790 -2.299945 10 6 0 0.665022 -1.514654 -4.847175 11 6 0 -1.333006 -1.833225 -2.529701 12 14 0 0.793509 1.737988 -2.941593 13 6 0 1.754546 1.960704 -4.539967 14 6 0 1.337528 3.055915 -1.708668 15 6 0 -1.056833 1.893687 -3.244067 16 6 0 1.094410 0.010712 3.559620 17 1 0 -0.934025 0.002428 -0.516603 18 1 0 -0.907720 -0.002442 1.926271 19 1 0 3.209583 -0.000291 2.018106 20 1 0 3.343461 0.000119 -0.421547 21 1 0 2.311633 -0.091272 -2.487545 22 1 0 1.101550 -3.988953 -2.712622 23 1 0 1.395171 -3.126176 -1.216900 24 1 0 2.524008 -2.978355 -2.557562 25 1 0 0.375210 -2.470473 -5.279715 26 1 0 1.689793 -1.321094 -5.154366 27 1 0 0.031150 -0.755141 -5.297136 28 1 0 -1.738010 -2.639259 -3.139648 29 1 0 -1.943968 -0.955742 -2.721513 30 1 0 -1.469975 -2.129732 -1.492964 31 1 0 1.606815 2.972191 -4.914172 32 1 0 1.442860 1.278819 -5.324305 33 1 0 2.824070 1.828857 -4.389131 34 1 0 1.191874 4.043698 -2.141399 35 1 0 2.392627 2.968368 -1.457725 36 1 0 0.767665 3.024215 -0.783219 37 1 0 -1.640535 1.768221 -2.334560 38 1 0 -1.420732 1.177674 -3.976403 39 1 0 -1.280459 2.886779 -3.629255 40 1 0 2.094199 -0.104730 3.945031 41 1 0 0.482130 -0.811807 3.896006 42 1 0 0.681959 0.951206 3.892351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360518 0.000000 3 N 2.364268 1.348542 0.000000 4 C 2.723658 2.327259 1.344997 0.000000 5 C 2.387022 2.720372 2.361665 1.362828 0.000000 6 C 1.407615 2.403531 2.781583 2.404329 1.403314 7 C 2.537190 3.779144 4.270305 3.772909 2.523062 8 Si 3.416050 4.650627 5.335251 5.029004 3.924881 9 C 4.094207 4.987160 5.336596 4.885667 3.965063 10 C 5.121673 6.424319 7.093895 6.655049 5.412593 11 C 3.396617 4.502379 5.535720 5.685971 4.887475 12 Si 3.507595 4.707272 5.312729 4.934866 3.810676 13 C 5.247294 6.460535 6.917537 6.295854 5.033683 14 C 3.747951 4.532934 4.860425 4.479734 3.677478 15 C 3.902168 5.089710 6.054041 6.061566 5.129135 16 C 3.724076 2.456400 1.494460 2.472476 3.735601 17 H 1.067374 2.096662 3.318216 3.790368 3.369187 18 H 2.129433 1.069598 2.061638 3.274311 3.788738 19 H 3.791329 3.276254 2.060981 1.068698 2.129124 20 H 3.369931 3.788732 3.317204 2.100208 1.068956 21 H 3.397037 4.489940 4.700668 3.904766 2.544985 22 H 4.948078 5.806516 6.225044 5.871578 5.025043 23 H 3.633226 4.285156 4.540072 4.193597 3.520875 24 H 4.667156 5.531055 5.669215 4.971108 3.966864 25 H 5.841182 7.094837 7.788757 7.399673 6.214654 26 H 5.582847 6.858892 7.360310 6.732538 5.419760 27 H 5.350781 6.700414 7.485915 7.135102 5.896099 28 H 4.454633 5.498896 6.511707 6.652250 5.848078 29 H 3.478374 4.621193 5.779542 6.022857 5.232548 30 H 2.987562 3.852135 4.905436 5.236524 4.671064 31 H 5.963628 7.126535 7.600591 7.029332 5.840098 32 H 5.662636 6.957304 7.506080 6.916914 5.607838 33 H 5.530331 6.661722 6.915298 6.106137 4.823732 34 H 4.728387 5.480463 5.835857 5.502515 4.750687 35 H 4.081769 4.741136 4.772366 4.130593 3.327923 36 H 3.216927 3.785604 4.172603 4.049728 3.527665 37 H 3.356803 4.412659 5.502337 5.737991 5.003685 38 H 4.383740 5.646957 6.671158 6.671075 5.667505 39 H 4.810880 5.905159 6.831895 6.840141 5.943674 40 H 4.467651 3.328114 2.105721 2.541858 3.902940 41 H 4.008784 2.705584 2.110011 3.196023 4.364439 42 H 4.064511 2.789272 2.111372 3.120506 4.304778 6 7 8 9 10 6 C 0.000000 7 C 1.488803 0.000000 8 Si 2.871940 1.938463 0.000000 9 C 3.455486 3.057889 1.883209 0.000000 10 C 4.437982 3.103605 1.878322 3.081933 0.000000 11 C 3.628284 3.190166 1.884462 3.064570 3.076408 12 Si 2.851045 1.947508 3.352210 4.879612 3.771927 13 C 4.329022 3.092444 4.090097 5.497641 3.655072 14 C 3.208504 3.099237 4.901064 6.137677 5.585033 15 C 3.886534 3.169320 3.826229 5.633058 4.141440 16 C 4.275902 5.764676 6.762460 6.622243 8.554841 17 H 2.155832 2.766405 3.261608 4.276141 4.859253 18 H 3.386836 4.663013 5.343268 5.728044 7.116170 19 H 3.384612 4.649645 5.914029 5.566434 7.476641 20 H 2.150855 2.741667 4.158280 4.044051 5.390246 21 H 2.088226 1.093925 2.421720 3.083681 3.210170 22 H 4.469734 4.021835 2.482895 1.088093 3.296821 23 H 3.179237 3.278174 2.504452 1.088136 4.038442 24 H 3.746092 3.252742 2.499899 1.088025 3.292502 25 H 5.261484 4.042207 2.461700 3.227131 1.088426 26 H 4.658840 3.261294 2.503094 3.345380 1.087192 27 H 4.793471 3.413185 2.507301 4.040610 1.086793 28 H 4.646968 4.100301 2.456601 3.341145 3.155146 29 H 3.862698 3.381948 2.523122 4.027745 3.411400 30 H 3.517329 3.532170 2.510298 3.184616 4.023340 31 H 5.155464 4.040167 5.089964 6.568210 4.585111 32 H 4.787209 3.379427 3.834725 5.282200 2.938738 33 H 4.406195 3.253311 4.384698 5.479082 4.006290 34 H 4.280690 4.047413 5.749122 7.102686 6.204359 35 H 3.272496 3.266021 5.180014 6.148483 5.879666 36 H 3.049809 3.379146 5.126885 6.301653 6.093242 37 H 3.723435 3.400265 4.032700 5.736364 4.733508 38 H 4.352297 3.423625 3.510872 5.390007 3.515287 39 H 4.795735 4.102908 4.863601 6.678009 4.963954 40 H 4.743660 6.205006 7.265389 6.933626 9.018498 41 H 4.739579 6.201007 6.920700 6.661996 8.773292 42 H 4.732445 6.196172 7.332902 7.415436 9.080752 11 12 13 14 15 11 C 0.000000 12 Si 4.176755 0.000000 13 C 5.288483 1.878295 0.000000 14 C 5.631122 1.884938 3.064253 0.000000 15 C 3.804795 1.881356 3.096401 3.072652 0.000000 16 C 6.809720 6.733483 8.357126 6.089928 7.379945 17 H 2.753429 3.446319 5.220222 3.988076 3.321295 18 H 4.836148 5.442369 7.263184 5.254281 5.509078 19 H 6.684109 5.784257 6.997925 5.170476 7.034196 20 H 5.447459 3.984103 4.830107 3.875350 5.560109 21 H 4.039749 2.420134 2.955230 3.385308 3.982329 22 H 3.256944 5.739788 6.258116 7.119956 6.288601 23 H 3.292130 5.195830 6.086729 6.201887 5.943127 24 H 4.023513 5.038451 5.377388 6.208121 6.085269 25 H 3.299495 4.832487 4.699481 6.649767 5.023992 26 H 4.035896 3.880421 3.339443 5.581678 4.639829 27 H 3.268315 3.513611 3.304423 5.395171 3.523505 28 H 1.088923 5.060445 5.942937 6.628849 4.585030 29 H 1.086298 3.846869 5.048905 5.280858 3.029739 30 H 1.086968 4.709686 6.034354 5.900807 4.407374 31 H 6.117211 2.464912 1.088558 3.217885 3.323769 32 H 5.019967 2.511934 1.085035 4.030136 3.309671 33 H 5.843766 2.495356 1.088126 3.301569 4.046823 34 H 6.408122 2.472914 3.226234 1.088204 3.300774 35 H 6.171286 2.504571 3.304958 1.088058 4.030475 36 H 5.572948 2.512693 4.027175 1.087291 3.265373 37 H 3.619817 2.508779 4.053078 3.304353 1.087958 38 H 3.341581 2.507519 3.318603 4.034651 1.086928 39 H 4.846672 2.468592 3.301252 3.251325 1.088399 40 H 7.526990 7.246584 8.739369 6.521237 8.099740 41 H 6.754830 7.304188 8.970591 6.863188 7.789015 42 H 7.283947 6.879989 8.559995 6.019217 7.405412 16 17 18 19 20 16 C 0.000000 17 H 4.553044 0.000000 18 H 2.583898 2.443021 0.000000 19 H 2.617315 4.857391 4.118327 0.000000 20 H 4.572530 4.278544 4.856419 2.443323 0.000000 21 H 6.169298 3.798380 5.463872 4.595159 2.311141 22 H 7.438978 4.989709 6.438072 6.537049 5.117410 23 H 5.722384 3.962795 4.994052 4.850620 3.768573 24 H 6.956881 5.000858 6.382600 5.502328 3.755712 25 H 9.209092 5.524181 7.724204 8.209364 6.206138 26 H 8.835255 5.490444 7.656457 7.449741 5.184573 27 H 8.953165 4.935480 7.322953 8.011553 5.942490 28 H 7.741133 3.808579 5.771111 7.618744 6.338434 29 H 7.044033 2.607624 4.856386 7.066538 5.844692 30 H 6.056912 2.405541 4.066038 6.225784 5.371533 31 H 8.990999 5.883364 7.871657 7.711095 5.659756 32 H 8.980737 5.512963 7.729018 7.659532 5.411507 33 H 8.335467 5.696981 7.560702 6.674360 4.399520 34 H 6.983988 4.846780 6.109459 6.142188 4.892622 35 H 5.967147 4.555121 5.582960 4.643464 3.284548 36 H 5.296057 3.478223 4.394191 4.791453 3.988821 37 H 6.731279 2.630997 4.671932 6.752553 5.623702 38 H 8.029906 3.686232 6.041310 7.665609 6.059801 39 H 8.098870 4.257711 6.272990 7.770993 6.324780 40 H 1.077704 5.393311 3.619029 2.228907 4.542978 41 H 1.079157 4.705273 2.542953 3.409408 5.242872 42 H 1.079515 4.790663 2.702219 3.287403 5.157312 21 22 23 24 25 21 H 0.000000 22 H 4.087405 0.000000 23 H 3.415419 1.751508 0.000000 24 H 2.895730 1.751782 1.758835 0.000000 25 H 4.148077 3.069743 4.239898 3.505053 0.000000 26 H 3.001846 3.664098 4.341516 3.191523 1.750689 27 H 3.679010 4.275864 4.912299 4.319986 1.749584 28 H 4.828777 3.172874 3.708217 4.314929 3.012320 29 H 4.348814 4.298328 4.257287 4.907204 3.770596 30 H 4.409656 3.399560 3.046010 4.219649 4.226144 31 H 3.971157 7.318446 7.134752 6.465589 5.592232 32 H 3.267892 5.889551 6.023042 5.191077 3.898597 33 H 2.750548 6.294813 6.054515 5.153054 5.027354 34 H 4.297866 8.053443 7.232090 7.159399 7.276702 35 H 3.229317 7.186513 6.180323 6.049002 6.946839 36 H 3.872315 7.281388 6.197512 6.501068 7.110843 37 H 4.370440 6.388037 5.866839 6.318476 5.541092 38 H 4.213961 5.886688 5.836720 5.903106 4.270012 39 H 4.803687 7.334159 7.009571 7.072644 5.845118 40 H 6.436264 7.771543 6.021903 7.122231 9.677169 41 H 6.679520 7.358798 5.686103 7.107162 9.325046 42 H 6.666759 8.258746 6.575573 7.774058 9.794323 26 27 28 29 30 26 H 0.000000 27 H 1.758346 0.000000 28 H 4.188851 3.366687 0.000000 29 H 4.388220 3.251948 1.746850 0.000000 30 H 4.903457 4.314464 1.744428 1.764157 0.000000 31 H 4.300799 4.064773 6.769428 5.731010 6.870292 32 H 2.617137 2.476016 5.499273 4.820623 5.897627 33 H 3.434292 3.911766 6.506753 5.767940 6.518974 34 H 6.173077 5.859591 7.364960 5.929961 6.754046 35 H 5.706016 5.846551 7.164950 5.983466 6.396215 36 H 6.232091 5.933079 6.626168 5.191339 5.663386 37 H 5.346612 4.235415 4.481467 2.767992 3.991417 38 H 4.160145 2.754645 3.920434 2.529821 4.136282 39 H 5.371644 4.214941 5.566522 4.003650 5.455734 40 H 9.189239 9.491936 8.444071 7.840524 6.809975 41 H 9.144783 9.204371 7.600595 7.049697 5.881211 42 H 9.382012 9.369196 8.258129 7.367166 6.566933 31 32 33 34 35 31 H 0.000000 32 H 1.750028 0.000000 33 H 1.750597 1.756369 0.000000 34 H 3.001428 4.223558 3.552729 0.000000 35 H 3.544649 4.325168 3.174550 1.750871 0.000000 36 H 4.215643 4.911594 4.319754 1.750414 1.760278 37 H 4.318474 4.322664 4.915042 3.638358 4.298324 38 H 3.642216 3.166581 4.314247 4.290343 4.908364 39 H 3.161432 3.588203 4.306247 3.108795 4.267758 40 H 9.390977 9.394628 8.586601 7.420800 6.222762 41 H 9.654159 9.503045 9.005625 7.780098 6.826578 42 H 9.082652 9.253813 8.598945 6.799240 5.968136 36 37 38 39 40 36 H 0.000000 37 H 3.127875 0.000000 38 H 4.288965 1.758610 0.000000 39 H 3.509077 1.748446 1.749637 0.000000 40 H 5.822915 7.542509 8.760618 8.815172 0.000000 41 H 6.057372 7.069809 8.339889 8.568303 1.761002 42 H 5.115239 6.695962 8.147999 8.010748 1.764142 41 42 41 H 0.000000 42 H 1.774305 0.000000 Interatomic angles: C1-C2-N3=121.5535 C2-N3-C4=119.5409 N3-C4-C5=121.4206 C2-C1-C6=120.5107 C1-C6-C7=122.2963 C6-C7-Si8=113.2004 C7-Si8-C9=106.2788 C7-Si8-C10=108.7988 C9-Si8-C10=110.0354 C7-Si8-C11=113.1165 C9-Si8-C11=108.8561 C10-Si8-C11=109.6881 C6-C7-Si12=111.4344 Si8-C7-Si12=119.2293 C7-Si12-C13=107.8491 C7-Si12-C14=107.9239 C13-Si12-C14=109.0285 C7-Si12-C15=111.7238 C13-Si12-C15=110.891 C14-Si12-C15=109.3388 C2-N3-C16=119.453 C4-N3-C16=121.0036 C2-C1-H17=118.9466 C6-C1-H17=120.5407 C1-C2-H18=121.9339 N3-C2-H18=116.5124 N3-C4-H19=116.8075 C5-C4-H19=121.7718 C4-C5-H20=118.9631 C6-C7-H21=106.9107 Si8-C7-H21=102.396 Si12-C7-H21=101.7486 Si8-C9-H22=110.4869 Si8-C9-H23=112.0978 H22-C9-H23=107.1888 Si8-C9-H24=111.7605 H22-C9-H24=107.2211 H23-C9-H24=107.8463 Si8-C10-H25=109.2374 Si8-C10-H26=112.3853 H25-C10-H26=107.1598 Si8-C10-H27=112.7275 H25-C10-H27=107.0903 H26-C10-H27=107.9601 Si8-C11-H28=108.4367 Si8-C11-H29=113.536 H28-C11-H29=106.848 Si8-C11-H30=112.5175 H28-C11-H30=106.5869 H29-C11-H30=108.5353 Si12-C13-H31=109.4675 Si12-C13-H32=113.1816 H31-C13-H32=107.2458 Si12-C13-H33=111.7512 H31-C13-H33=107.0757 H32-C13-H33=107.8426 Si12-C14-H34=109.6292 Si12-C14-H35=111.9915 H34-C14-H35=107.1301 Si12-C14-H36=112.6488 H34-C14-H36=107.1443 H35-C14-H36=108.0343 Si12-C15-H37=112.5643 Si12-C15-H38=112.5249 H37-C15-H38=107.9185 Si12-C15-H39=109.5414 H37-C15-H39=106.9086 H38-C15-H39=107.0873 N3-C16-H40=108.8213 N3-C16-H41=109.0758 H40-C16-H41=109.4649 N3-C16-H42=109.1626 H40-C16-H42=109.7274 H41-C16-H42=110.5594 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.402655 -0.149206 0.951530 2 6 0 2.754311 -0.158169 1.106303 3 7 0 3.586127 -0.030525 0.052570 4 6 0 3.074166 0.111397 -1.183055 5 6 0 1.728311 0.129040 -1.396746 6 6 0 0.830569 0.002883 -0.325563 7 6 0 -0.642422 0.007588 -0.541926 8 14 0 -1.492283 -1.662919 -0.047171 9 6 0 -0.695014 -2.996320 -1.111539 10 6 0 -3.327304 -1.545267 -0.430510 11 6 0 -1.250121 -2.106995 1.768140 12 14 0 -1.440970 1.687917 0.033923 13 6 0 -2.921074 2.030313 -1.070636 14 6 0 -0.162880 3.051558 -0.210945 15 6 0 -1.952996 1.631557 1.843385 16 6 0 5.063518 -0.036026 0.277726 17 1 0 0.783146 -0.250916 1.814752 18 1 0 3.213133 -0.268819 2.066135 19 1 0 3.772740 0.206700 -1.986190 20 1 0 1.364206 0.238591 -2.395793 21 1 0 -0.805114 0.042636 -1.623118 22 1 0 -1.140677 -3.966870 -0.903297 23 1 0 0.373014 -3.085899 -0.923570 24 1 0 -0.831474 -2.800279 -2.173021 25 1 0 -3.783693 -2.525223 -0.303759 26 1 0 -3.517193 -1.233001 -1.454433 27 1 0 -3.851453 -0.860827 0.231253 28 1 0 -1.896853 -2.950258 2.005625 29 1 0 -1.515973 -1.304436 2.450242 30 1 0 -0.233763 -2.424121 1.987109 31 1 0 -3.316318 3.020511 -0.850980 32 1 0 -3.731264 1.322262 -0.930786 33 1 0 -2.648682 2.021476 -2.124079 34 1 0 -0.615877 4.018836 -0.002725 35 1 0 0.207033 3.084407 -1.233665 36 1 0 0.691921 2.948371 0.453035 37 1 0 -1.114987 1.433741 2.508413 38 1 0 -2.717237 0.883253 2.036747 39 1 0 -2.367665 2.594819 2.134568 40 1 0 5.560916 -0.038140 -0.678326 41 1 0 5.333485 -0.925760 0.825513 42 1 0 5.340958 0.848520 0.830862 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5557250 0.3055927 0.2446962 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1426.4282051716 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.68023730 A.U. after 10 cycles Convg = 0.7158D-08 -V/T = 2.0050 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000026963 0.003307628 -0.000073537 2 6 0.000020101 -0.000002832 0.000018447 3 7 -0.000177940 0.000045296 -0.000003382 4 6 0.000032143 -0.000002657 -0.000029651 5 6 0.000030382 -0.000007687 0.000085624 6 6 -0.000879458 -0.005235765 -0.000018137 7 6 0.003108538 0.002537789 -0.000042931 8 14 -0.000054437 0.000017916 0.000075856 9 6 0.000008243 0.000018453 -0.000011646 10 6 -0.000006283 0.000008241 -0.000010057 11 6 0.000009626 -0.000062655 0.000015403 12 14 -0.002093744 -0.000641821 -0.000049070 13 6 -0.000007241 0.000007876 0.000004611 14 6 -0.000025714 0.000012490 0.000005235 15 6 0.000008520 0.000054809 0.000009647 16 6 0.000088379 -0.000016698 -0.000002222 17 1 -0.000032052 -0.000019759 -0.000033872 18 1 0.000006811 0.000001096 -0.000007478 19 1 0.000010101 -0.000001313 0.000025163 20 1 -0.000037102 -0.000006964 0.000041223 21 1 -0.000002959 -0.000059132 -0.000013259 22 1 -0.000002047 -0.000002015 0.000002498 23 1 -0.000001920 -0.000006295 0.000001379 24 1 0.000006822 0.000023661 0.000010077 25 1 -0.000024004 0.000005805 -0.000005169 26 1 0.000014307 -0.000017523 -0.000000359 27 1 0.000027360 0.000018434 0.000006669 28 1 0.000005729 -0.000004942 0.000000318 29 1 -0.000007899 -0.000001876 -0.000027226 30 1 -0.000017582 0.000016167 -0.000029781 31 1 -0.000024254 -0.000008081 -0.000018715 32 1 0.000011161 -0.000026156 0.000021491 33 1 0.000011944 0.000012163 -0.000004288 34 1 0.000002859 0.000001214 -0.000003155 35 1 0.000000027 0.000007282 -0.000004346 36 1 0.000013567 0.000017332 -0.000012079 37 1 -0.000015665 0.000022839 0.000025073 38 1 0.000046935 0.000002527 0.000061073 39 1 -0.000041853 -0.000001479 0.000004083 40 1 0.000037363 0.000004568 0.000022140 41 1 -0.000007856 0.000003156 -0.000003788 42 1 -0.000013944 -0.000021095 -0.000031862 ------------------------------------------------------------------- Cartesian Forces: Max 0.005235765 RMS 0.000690867 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000114( 1) 3 N 2 0.000021( 2) 1 0.000426( 42) 4 C 3 -0.000028( 3) 2 0.000385( 43) 1 -0.000086( 82) 0 5 C 4 -0.000127( 4) 3 0.000038( 44) 2 -0.000031( 83) 0 6 C 1 0.000046( 5) 2 0.000490( 45) 3 0.000013( 84) 0 7 C 6 0.000005( 6) 1 -0.000465( 46) 2 0.000035( 85) 0 8 Si 7 -0.000005( 7) 6 0.000067( 47) 1 -0.000039( 86) 0 9 C 8 -0.000019( 8) 7 -0.000127( 48) 6 -0.000032( 87) 0 10 C 8 0.000011( 9) 7 -0.000082( 49) 6 0.000061( 88) 0 11 C 8 0.000007( 10) 7 0.000273( 50) 6 0.000112( 89) 0 12 Si 7 0.000009( 11) 6 -0.000180( 51) 1 -0.007452( 90) 0 13 C 12 -0.000009( 12) 7 -0.000055( 52) 6 0.000040( 91) 0 14 C 12 0.000015( 13) 7 0.000168( 53) 6 0.000027( 92) 0 15 C 12 -0.000008( 14) 7 0.000015( 54) 6 0.000394( 93) 0 16 C 3 -0.000020( 15) 2 0.000234( 55) 1 0.000054( 94) 0 17 H 1 0.000044( 16) 2 0.000029( 56) 3 -0.000035( 95) 0 18 H 2 -0.000010( 17) 1 -0.000006( 57) 6 -0.000002( 96) 0 19 H 4 0.000023( 18) 3 -0.000031( 58) 2 0.000002( 97) 0 20 H 5 -0.000052( 19) 4 -0.000041( 59) 3 0.000013( 98) 0 21 H 7 0.000005( 20) 6 0.000026( 60) 1 0.000117( 99) 0 22 H 9 0.000001( 21) 8 0.000002( 61) 7 -0.000007( 100) 0 23 H 9 0.000002( 22) 8 0.000008( 62) 7 0.000010( 101) 0 24 H 9 0.000006( 23) 8 -0.000029( 63) 7 0.000041( 102) 0 25 H 10 0.000003( 24) 8 0.000004( 64) 7 0.000048( 103) 0 26 H 10 0.000010( 25) 8 -0.000007( 65) 7 0.000038( 104) 0 27 H 10 -0.000006( 26) 8 -0.000002( 66) 7 0.000063( 105) 0 28 H 11 0.000001( 27) 8 -0.000011( 67) 7 0.000010( 106) 0 29 H 11 0.000008( 28) 8 -0.000004( 68) 7 0.000051( 107) 0 30 H 11 -0.000031( 29) 8 0.000043( 69) 7 0.000016( 108) 0 31 H 13 0.000002( 30) 12 0.000004( 70) 7 -0.000061( 109) 0 32 H 13 -0.000002( 31) 12 -0.000033( 71) 7 -0.000060( 110) 0 33 H 13 0.000010( 32) 12 0.000017( 72) 7 -0.000023( 111) 0 34 H 14 0.000002( 33) 12 -0.000002( 73) 7 -0.000007( 112) 0 35 H 14 -0.000002( 34) 12 0.000006( 74) 7 0.000015( 113) 0 36 H 14 -0.000018( 35) 12 0.000033( 75) 7 -0.000013( 114) 0 37 H 15 0.000027( 36) 12 0.000007( 76) 7 0.000049( 115) 0 38 H 15 -0.000059( 37) 12 -0.000074( 77) 7 0.000066( 116) 0 39 H 15 0.000006( 38) 12 0.000084( 78) 7 -0.000017( 117) 0 40 H 16 0.000042( 39) 3 0.000016( 79) 2 0.000017( 118) 0 41 H 16 0.000001( 40) 3 -0.000008( 80) 2 -0.000016( 119) 0 42 H 16 -0.000023( 41) 3 -0.000052( 81) 2 0.000043( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.007451769 RMS 0.000688257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 13 out of a maximum of 130 on scan point 25 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 3 4 5 6 7 8 10 9 11 12 13 Trust test= 1.01D+00 RLast= 9.06D-02 DXMaxT set to 1.30D-01 Eigenvalues --- 0.00014 0.00310 0.00485 0.00505 0.00609 Eigenvalues --- 0.00700 0.00945 0.02673 0.03635 0.04208 Eigenvalues --- 0.05159 0.07208 0.07903 0.08008 0.08149 Eigenvalues --- 0.08224 0.08305 0.08411 0.08890 0.09061 Eigenvalues --- 0.09129 0.09217 0.09538 0.09996 0.10063 Eigenvalues --- 0.10659 0.11735 0.12983 0.13529 0.16237 Eigenvalues --- 0.17433 0.17803 0.18324 0.18561 0.18760 Eigenvalues --- 0.18967 0.19571 0.19924 0.20043 0.20268 Eigenvalues --- 0.20689 0.21824 0.22069 0.22952 0.23257 Eigenvalues --- 0.24463 0.24755 0.26822 0.28411 0.29497 Eigenvalues --- 0.29976 0.30220 0.30414 0.30751 0.31264 Eigenvalues --- 0.31688 0.31787 0.32095 0.32500 0.32741 Eigenvalues --- 0.33208 0.33336 0.33448 0.33736 0.33915 Eigenvalues --- 0.34172 0.34221 0.34784 0.35124 0.35194 Eigenvalues --- 0.35681 0.36392 0.36549 0.37437 0.37619 Eigenvalues --- 0.38195 0.38395 0.38414 0.38427 0.38472 Eigenvalues --- 0.38512 0.38529 0.38574 0.38626 0.38644 Eigenvalues --- 0.38704 0.38880 0.39140 0.39291 0.39421 Eigenvalues --- 0.39612 0.39910 0.40221 0.40627 0.40821 Eigenvalues --- 0.41176 0.41257 0.41284 0.41310 0.41609 Eigenvalues --- 0.43448 0.44854 0.47080 0.47288 0.49142 Eigenvalues --- 0.51137 0.51789 0.54063 0.56294 0.58143 Eigenvalues --- 0.61626 0.68734 0.74272 0.78029 0.83999 Eigenvalues --- 1.15583 2.15677 3.50398 24.157751000.00000 RFO step: Lambda=-3.62039226D-06. Quartic linear search produced a step of 1.36658. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57101 0.00011 -0.00025 0.00013 -0.00011 2.57089 r2 2.54837 0.00002 0.00032 -0.00021 0.00011 2.54849 r3 2.54168 -0.00003 -0.00036 0.00018 -0.00018 2.54150 r4 2.57537 -0.00013 0.00025 -0.00013 0.00012 2.57549 r5 2.66001 0.00005 0.00030 -0.00010 0.00020 2.66021 r6 2.81343 0.00000 0.00001 0.00007 0.00007 2.81351 r7 3.66316 -0.00001 -0.00001 0.00004 0.00003 3.66320 r8 3.55875 -0.00002 0.00003 -0.00001 0.00002 3.55877 r9 3.54951 0.00001 0.00001 0.00002 0.00003 3.54955 r10 3.56112 0.00001 -0.00001 -0.00002 -0.00003 3.56109 r11 3.68026 0.00001 -0.00008 -0.00016 -0.00024 3.68002 r12 3.54946 -0.00001 -0.00001 -0.00006 -0.00007 3.54939 r13 3.56202 0.00001 0.00000 0.00002 0.00002 3.56204 r14 3.55525 -0.00001 0.00004 0.00004 0.00009 3.55533 r15 2.82412 -0.00002 -0.00001 -0.00005 -0.00006 2.82406 r16 2.01705 0.00004 0.00001 0.00004 0.00005 2.01709 r17 2.02125 -0.00001 0.00009 -0.00003 0.00006 2.02131 r18 2.01955 0.00002 -0.00008 0.00007 -0.00001 2.01953 r19 2.02003 -0.00005 0.00000 -0.00005 -0.00005 2.01998 r20 2.06722 0.00001 -0.00003 0.00001 -0.00002 2.06720 r21 2.05620 0.00000 0.00000 -0.00001 -0.00002 2.05618 r22 2.05628 0.00000 0.00000 0.00001 0.00001 2.05629 r23 2.05607 0.00001 0.00001 0.00001 0.00002 2.05609 r24 2.05683 0.00000 0.00000 0.00000 0.00001 2.05684 r25 2.05449 0.00001 -0.00002 0.00000 -0.00002 2.05448 r26 2.05374 -0.00001 0.00001 -0.00002 0.00000 2.05374 r27 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 r28 2.05281 0.00001 0.00002 0.00009 0.00010 2.05291 r29 2.05407 -0.00003 -0.00001 -0.00009 -0.00010 2.05398 r30 2.05708 0.00000 0.00000 0.00001 0.00001 2.05709 r31 2.05042 0.00000 -0.00003 -0.00005 -0.00007 2.05034 r32 2.05626 0.00001 0.00000 0.00001 0.00001 2.05627 r33 2.05641 0.00000 0.00000 0.00000 0.00000 2.05640 r34 2.05613 0.00000 0.00000 0.00001 0.00001 2.05614 r35 2.05468 -0.00002 0.00001 -0.00001 0.00000 2.05468 r36 2.05594 0.00003 -0.00002 0.00002 0.00001 2.05595 r37 2.05400 -0.00006 0.00001 -0.00003 -0.00002 2.05398 r38 2.05678 0.00001 0.00000 0.00000 0.00000 2.05678 r39 2.03657 0.00004 -0.00012 0.00012 0.00000 2.03657 r40 2.03931 0.00000 0.00026 0.00001 0.00027 2.03958 r41 2.03999 -0.00002 -0.00014 -0.00007 -0.00021 2.03978 a1 2.12151 0.00043 -0.00001 -0.00006 -0.00007 2.12144 a2 2.08638 0.00038 0.00003 0.00004 0.00007 2.08645 a3 2.11919 0.00004 -0.00001 0.00001 0.00000 2.11919 a4 2.10331 0.00049 -0.00005 0.00006 0.00001 2.10332 a5 2.13447 -0.00047 -0.00017 -0.00038 -0.00055 2.13393 a6 1.97572 0.00007 -0.00042 -0.00005 -0.00048 1.97524 a7 1.85492 -0.00013 -0.00021 -0.00056 -0.00078 1.85414 a8 1.89890 -0.00008 0.00008 0.00026 0.00034 1.89923 a9 1.97426 0.00027 0.00004 0.00057 0.00061 1.97487 a10 1.94490 -0.00018 -0.00009 -0.00039 -0.00048 1.94442 a11 1.88232 -0.00005 0.00031 0.00024 0.00055 1.88287 a12 1.88363 0.00017 -0.00028 0.00005 -0.00023 1.88340 a13 1.94995 0.00002 -0.00003 -0.00021 -0.00023 1.94971 a14 2.08485 0.00023 -0.00146 0.00079 -0.00067 2.08418 a15 2.07601 0.00003 0.00008 -0.00001 0.00007 2.07608 a16 2.12815 -0.00001 0.00025 -0.00004 0.00021 2.12836 a17 2.03868 -0.00003 0.00021 -0.00017 0.00004 2.03871 a18 2.07630 -0.00004 -0.00008 0.00000 -0.00008 2.07622 a19 1.86594 0.00003 0.00013 0.00023 0.00035 1.86629 a20 1.92836 0.00000 0.00001 0.00018 0.00019 1.92855 a21 1.95648 0.00001 0.00003 -0.00013 -0.00010 1.95638 a22 1.95059 -0.00003 -0.00003 -0.00008 -0.00011 1.95048 a23 1.90655 0.00000 -0.00004 -0.00007 -0.00012 1.90643 a24 1.96149 -0.00001 0.00014 0.00011 0.00025 1.96175 a25 1.96747 0.00000 -0.00013 -0.00005 -0.00018 1.96729 a26 1.89258 -0.00001 0.00005 -0.00024 -0.00019 1.89238 a27 1.98158 0.00000 -0.00009 -0.00022 -0.00032 1.98126 a28 1.96380 0.00004 0.00006 0.00046 0.00052 1.96432 a29 1.91057 0.00000 -0.00010 0.00003 -0.00007 1.91050 a30 1.97539 -0.00003 -0.00003 0.00017 0.00014 1.97553 a31 1.95043 0.00002 0.00013 -0.00020 -0.00007 1.95036 a32 1.91339 0.00000 0.00003 0.00005 0.00008 1.91347 a33 1.95462 0.00001 0.00005 -0.00002 0.00002 1.95464 a34 1.96609 0.00003 -0.00004 0.00003 -0.00001 1.96608 a35 1.96462 0.00001 0.00020 0.00014 0.00034 1.96496 a36 1.96393 -0.00007 -0.00039 -0.00037 -0.00076 1.96317 a37 1.91186 0.00008 0.00025 0.00030 0.00054 1.91240 a38 1.89929 0.00002 -0.00015 0.00015 0.00001 1.89930 a39 1.90373 -0.00001 0.00050 0.00000 0.00050 1.90423 a40 1.90525 -0.00005 -0.00037 -0.00027 -0.00064 1.90460 d1 0.00180 -0.00009 -0.00021 -0.00018 -0.00040 0.00140 d2 -0.00030 -0.00003 0.00022 0.00009 0.00031 0.00001 d3 -0.00646 0.00001 0.00003 -0.00005 -0.00001 -0.00647 d4 3.13299 0.00003 0.00027 -0.00008 0.00019 3.13319 d6 5.24681 -0.00003 0.00067 -0.00061 0.00006 5.24688 d7 3.17943 0.00006 0.00082 -0.00053 0.00029 3.17973 d8 1.04737 0.00011 0.00080 -0.00047 0.00033 1.04770 d10 2.58793 0.00004 0.00290 0.00191 0.00481 2.59274 d11 0.53445 0.00003 0.00285 0.00202 0.00487 0.53933 d12 4.71917 0.00039 0.00318 0.00213 0.00530 4.72447 d13 3.13336 0.00005 0.00576 0.00054 0.00630 3.13966 d14 3.14419 -0.00004 0.00051 0.00006 0.00058 3.14477 d15 3.13783 0.00000 -0.00013 0.00000 -0.00013 3.13770 d16 3.14401 0.00000 0.00001 0.00011 0.00012 3.14413 d17 3.14740 0.00001 -0.00044 0.00010 -0.00034 3.14706 d18 9.51841 0.00012 0.00026 0.00011 0.00037 9.51878 d19 3.16343 -0.00001 0.00275 0.00527 0.00802 3.17145 d20 1.07804 0.00001 0.00268 0.00519 0.00787 1.08591 d21 5.24567 0.00004 0.00272 0.00537 0.00808 5.25375 d22 2.98796 0.00005 -0.00329 0.00302 -0.00027 2.98769 d23 0.91459 0.00004 -0.00337 0.00296 -0.00041 0.91419 d24 5.06356 0.00006 -0.00340 0.00290 -0.00051 5.06306 d25 2.96701 0.00001 -0.00095 0.00333 0.00238 2.96939 d26 0.89734 0.00005 -0.00090 0.00370 0.00280 0.90014 d27 5.02026 0.00002 -0.00083 0.00345 0.00262 5.02288 d28 3.25928 -0.00006 0.00177 -0.00559 -0.00382 3.25546 d29 1.17245 -0.00006 0.00186 -0.00572 -0.00386 1.16859 d30 5.32657 -0.00002 0.00178 -0.00564 -0.00386 5.32272 d31 3.03217 -0.00001 -0.00146 -0.00161 -0.00307 3.02910 d32 0.95924 0.00001 -0.00150 -0.00157 -0.00307 0.95617 d33 5.11269 -0.00001 -0.00147 -0.00151 -0.00298 5.10971 d34 1.04037 0.00005 -0.00253 0.00185 -0.00068 1.03969 d35 -1.09259 0.00007 -0.00244 0.00204 -0.00040 -1.09299 d36 3.11374 -0.00002 -0.00234 0.00201 -0.00033 3.11342 d37 -3.25342 0.00002 0.07246 -0.00188 0.07057 -3.18285 d38 0.94645 -0.00002 0.07081 -0.00216 0.06864 1.01509 d39 -1.16367 0.00004 0.07009 -0.00174 0.06835 -1.09532 d5 11.47297 -0.00004 0.00025 0.00003 0.00028 11.47325 d9 7.59218 -0.00745 0.00000 0.00000 0.00000 7.59218 Item Value Threshold Converged? Maximum Force 0.000490 0.002500 YES RMS Force 0.000105 0.001667 YES Maximum Displacement 0.070573 0.010000 NO RMS Displacement 0.011095 0.006667 NO Predicted change in Energy=-4.265200D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.360458( 1) 3 3 N 2 1.348602( 2) 1 121.550( 42) 4 4 C 3 1.344902( 3) 2 119.545( 43) 1 0.080( 82) 0 5 5 C 4 1.362890( 4) 3 121.420( 44) 2 0.001( 83) 0 6 6 C 1 1.407722( 5) 2 120.511( 45) 3 -0.371( 84) 0 7 7 C 6 1.488843( 6) 1 122.265( 46) 2 179.518( 85) 0 8 8 Si 7 1.938481( 7) 6 113.173( 47) 1 657.369( 86) 0 9 9 C 8 1.883221( 8) 7 106.234( 48) 6 300.624( 87) 0 10 10 C 8 1.878339( 9) 7 108.818( 49) 6 182.185( 88) 0 11 11 C 8 1.884446( 10) 7 113.152( 50) 6 60.029( 89) 0 12 12 Si 7 1.947382( 11) 6 111.407( 51) 1 435.000( 90) 0 13 13 C 12 1.878258( 12) 7 107.881( 52) 6 148.553( 91) 0 14 14 C 12 1.884949( 13) 7 107.911( 53) 6 30.901( 92) 0 15 15 C 12 1.881402( 14) 7 111.710( 54) 6 270.692( 93) 0 16 16 C 3 1.494427( 15) 2 119.415( 55) 1 179.889( 94) 0 17 17 H 1 1.067400( 16) 2 118.951( 56) 3 180.182( 95) 0 18 18 H 2 1.069630( 17) 1 121.946( 57) 6 179.777( 96) 0 19 19 H 4 1.068691( 18) 3 116.810( 58) 2 180.145( 97) 0 20 20 H 5 1.068928( 19) 4 118.959( 59) 3 180.313( 98) 0 21 21 H 7 1.093913( 20) 6 106.931( 60) 1 545.386( 99) 0 22 22 H 9 1.088084( 21) 8 110.498( 61) 7 181.711(100) 0 23 23 H 9 1.088142( 22) 8 112.092( 62) 7 62.218(101) 0 24 24 H 9 1.088036( 23) 8 111.754( 63) 7 301.018(102) 0 25 25 H 10 1.088431( 24) 8 109.231( 64) 7 171.182(103) 0 26 26 H 10 1.087182( 25) 8 112.400( 65) 7 52.379(104) 0 27 27 H 10 1.086791( 26) 8 112.717( 66) 7 290.092(105) 0 28 28 H 11 1.088925( 27) 8 108.426( 67) 7 170.134(106) 0 29 29 H 11 1.086352( 28) 8 113.518( 68) 7 51.574(107) 0 30 30 H 11 1.086917( 29) 8 112.547( 69) 7 287.790(108) 0 31 31 H 13 1.088564( 30) 12 109.464( 70) 7 186.524(109) 0 32 32 H 13 1.084996( 31) 12 113.190( 71) 7 66.955(110) 0 33 33 H 13 1.088132( 32) 12 111.747( 72) 7 304.969(111) 0 34 34 H 14 1.088202( 33) 12 109.634( 73) 7 173.555(112) 0 35 35 H 14 1.088063( 34) 12 111.993( 74) 7 54.785(113) 0 36 36 H 14 1.087292( 35) 12 112.648( 75) 7 292.765(114) 0 37 37 H 15 1.087962( 36) 12 112.584( 76) 7 59.570(115) 0 38 38 H 15 1.086920( 37) 12 112.481( 77) 7 -62.624(116) 0 39 39 H 15 1.088400( 38) 12 109.573( 78) 7 178.386(117) 0 40 40 H 16 1.077705( 39) 3 108.822( 79) 2 -182.364(118) 0 41 41 H 16 1.079301( 40) 3 109.104( 80) 2 58.160(119) 0 42 42 H 16 1.079403( 41) 3 109.126( 81) 2 -62.757(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.360458 3 7 0 1.149261 0.000000 2.066097 4 6 0 2.326614 0.001643 1.416020 5 6 0 2.386420 0.003331 0.054444 6 6 0 1.212768 0.007847 -0.714712 7 6 0 1.258423 -0.002438 -2.202819 8 14 0 0.479983 -1.599158 -2.978854 9 6 0 1.468255 -3.050745 -2.298608 10 6 0 0.661825 -1.515667 -4.846505 11 6 0 -1.334878 -1.832745 -2.528465 12 14 0 0.792417 1.738621 -2.940280 13 6 0 1.745446 1.959598 -4.543639 14 6 0 1.345332 3.055862 -1.710566 15 6 0 -1.059315 1.897581 -3.232667 16 6 0 1.093588 0.002515 3.559484 17 1 0 -0.934011 0.002966 -0.516679 18 1 0 -0.907629 -0.002341 1.926419 19 1 0 3.209616 -0.000848 2.018018 20 1 0 3.343499 -0.000513 -0.421575 21 1 0 2.310576 -0.091445 -2.488646 22 1 0 1.105659 -3.987707 -2.716404 23 1 0 1.388268 -3.128915 -1.216229 24 1 0 2.523958 -2.973041 -2.550155 25 1 0 0.371452 -2.471763 -5.278066 26 1 0 1.686325 -1.322453 -5.154778 27 1 0 0.027602 -0.756420 -5.296416 28 1 0 -1.739181 -2.640556 -3.136524 29 1 0 -1.946128 -0.956010 -2.723067 30 1 0 -1.472371 -2.126483 -1.491063 31 1 0 1.594227 2.970087 -4.919164 32 1 0 1.431292 1.275642 -5.325129 33 1 0 2.815889 1.829834 -4.397548 34 1 0 1.202433 4.043729 -2.144021 35 1 0 2.400798 2.964385 -1.462567 36 1 0 0.778098 3.027526 -0.783396 37 1 0 -1.638583 1.773198 -2.320177 38 1 0 -1.427746 1.181731 -3.962882 39 1 0 -1.283823 2.890805 -3.617005 40 1 0 2.099093 -0.039937 3.944977 41 1 0 0.541908 -0.862778 3.893864 42 1 0 0.614815 0.910248 3.894012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360458 0.000000 3 N 2.364224 1.348602 0.000000 4 C 2.723646 2.327278 1.344902 0.000000 5 C 2.387044 2.720420 2.361635 1.362890 0.000000 6 C 1.407722 2.403580 2.781545 2.404311 1.403240 7 C 2.536937 3.778966 4.270312 3.773201 2.523420 8 Si 3.414858 4.649442 5.334488 5.028670 3.924712 9 C 4.092239 4.985137 5.334741 4.883884 3.963239 10 C 5.120924 6.423523 7.093582 6.655296 5.413029 11 C 3.396172 4.501619 5.535332 5.685988 4.887807 12 Si 3.506561 4.706068 5.311680 4.934390 3.810571 13 C 5.247024 6.461034 6.919831 6.299911 5.037876 14 C 3.751566 4.536453 4.862090 4.479589 3.676557 15 C 3.895267 5.081315 6.046117 6.055526 5.125074 16 C 3.723690 2.455943 1.494427 2.472811 3.735870 17 H 1.067400 2.096671 3.318247 3.790383 3.369191 18 H 2.129527 1.069630 2.061629 3.274272 3.788810 19 H 3.791310 3.276282 2.060916 1.068691 2.129153 20 H 3.369971 3.788750 3.317105 2.100193 1.068928 21 H 3.397129 4.490293 4.701351 3.905809 2.545986 22 H 4.950065 5.809053 6.227040 5.872187 5.024573 23 H 3.632714 4.284474 4.541024 4.196382 3.524470 24 H 4.659681 5.522882 5.660260 4.961676 3.957479 25 H 5.839997 7.093489 7.787896 7.399404 6.214648 26 H 5.582500 6.858635 7.360594 6.733393 5.420685 27 H 5.350230 6.699770 7.485779 7.135609 5.896860 28 H 4.453658 5.497285 6.510215 6.651133 5.847479 29 H 3.480871 4.623478 5.781996 6.025402 5.235062 30 H 2.985477 3.849802 4.903904 5.235680 4.670650 31 H 5.963316 7.127175 7.603504 7.034387 5.845167 32 H 5.659758 6.955066 7.505799 6.918654 5.609889 33 H 5.533169 6.665745 6.921318 6.113857 4.831231 34 H 4.732274 5.484429 5.837779 5.502376 4.749725 35 H 4.085403 4.745617 4.775499 4.131538 3.327066 36 H 3.222586 3.790443 4.174121 4.048617 3.526249 37 H 3.348493 4.401847 5.491421 5.728906 4.997190 38 H 4.374858 5.636745 6.662285 6.664864 5.663515 39 H 4.804964 5.897465 6.824536 6.834754 5.940348 40 H 4.468851 3.329793 2.105699 2.539511 3.901368 41 H 4.024951 2.730604 2.110450 3.173659 4.346667 42 H 4.045970 2.761420 2.110795 3.145833 4.324739 6 7 8 9 10 6 C 0.000000 7 C 1.488843 0.000000 8 Si 2.871545 1.938481 0.000000 9 C 3.453836 3.057021 1.883221 0.000000 10 C 4.438056 3.104007 1.878339 3.081975 0.000000 11 C 3.628770 3.190811 1.884446 3.064949 3.075820 12 Si 2.850513 1.947382 3.352592 4.879194 3.773743 13 C 4.330561 3.092930 4.088360 5.497321 3.652866 14 C 3.209314 3.098882 4.901692 6.136086 5.585711 15 C 3.882468 3.169002 3.828974 5.634449 4.149344 16 C 4.275861 5.764663 6.759566 6.616648 8.552891 17 H 2.155899 2.765839 3.260135 4.274495 4.858016 18 H 3.386999 4.662873 5.342002 5.726120 7.115183 19 H 3.384567 4.650013 5.913900 5.564843 7.477138 20 H 2.150817 2.742330 4.158733 4.042736 5.391388 21 H 2.088512 1.093913 2.421688 3.082707 3.210341 22 H 4.470201 4.021129 2.483047 1.088084 3.293221 23 H 3.181445 3.281018 2.504393 1.088142 4.038464 24 H 3.738149 3.247568 2.499834 1.088036 3.296165 25 H 5.261223 4.042452 2.461625 3.227284 1.088431 26 H 4.659199 3.261839 2.503292 3.345482 1.087182 27 H 4.793823 3.413759 2.507180 4.040577 1.086791 28 H 4.646850 4.100866 2.456433 3.340360 3.155034 29 H 3.865376 3.383652 2.522911 4.028162 3.409343 30 H 3.516824 3.532053 2.510634 3.186483 4.023292 31 H 5.157304 4.040692 5.087665 6.567617 4.582208 32 H 4.786544 3.378194 3.830727 5.280040 2.934717 33 H 4.410546 3.255727 4.384876 5.481033 4.004240 34 H 4.281516 4.046982 5.749874 7.101136 6.205043 35 H 3.272892 3.264206 5.178280 6.144135 5.877579 36 H 3.051576 3.380260 5.129825 6.302188 6.096144 37 H 3.718089 3.399897 4.036701 5.737886 4.742450 38 H 4.347519 3.422803 3.512988 5.391705 3.524634 39 H 4.792465 4.102901 4.866006 6.679381 4.971339 40 H 4.743475 6.205121 7.279568 6.960265 9.029600 41 H 4.737828 6.198639 6.912332 6.632649 8.765540 42 H 4.734154 6.198272 7.317894 7.400431 9.071047 11 12 13 14 15 11 C 0.000000 12 Si 4.177276 0.000000 13 C 5.284997 1.878258 0.000000 14 C 5.634799 1.884949 3.064014 0.000000 15 C 3.806201 1.881402 3.096639 3.072578 0.000000 16 C 6.806522 6.734367 8.361561 6.095879 7.372896 17 H 2.752782 3.444835 5.217691 3.992611 3.313889 18 H 4.835174 5.441127 7.262896 5.258907 5.499898 19 H 6.684219 5.783884 7.003034 5.169272 7.028336 20 H 5.448235 3.984530 4.836034 3.872415 5.557857 21 H 4.040179 2.420314 2.957895 3.382698 3.983210 22 H 3.261197 5.739258 6.254483 7.119061 6.292079 23 H 3.289003 5.198106 6.090337 6.204650 5.943261 24 H 4.023849 5.034897 5.376894 6.200140 6.085115 25 H 3.298517 4.834231 4.697255 6.650574 5.032088 26 H 4.035540 3.882428 3.338989 5.581085 4.647759 27 H 3.267474 3.515900 3.300669 5.397057 3.533294 28 H 1.088925 5.062084 5.940035 6.633005 4.589788 29 H 1.086352 3.848097 5.044102 5.287153 3.031354 30 H 1.086917 4.708346 6.030641 5.902909 4.404190 31 H 6.112470 2.464830 1.088564 3.219379 3.322021 32 H 5.013492 2.511975 1.084996 4.030091 3.311847 33 H 5.842673 2.495274 1.088132 3.299326 4.047067 34 H 6.412386 2.472986 3.224381 1.088202 3.302515 35 H 6.172834 2.504600 3.306371 1.088063 4.030349 36 H 5.579621 2.512694 4.026867 1.087292 3.263709 37 H 3.624699 2.509080 4.053415 3.304633 1.087962 38 H 3.339647 2.506984 3.318358 4.034260 1.086920 39 H 4.847624 2.469060 3.301858 3.251801 1.088400 40 H 7.543989 7.230313 8.728104 6.491325 8.077630 41 H 6.760878 7.316799 8.978072 6.885555 7.808390 42 H 7.250760 6.886602 8.577494 6.045545 7.386954 16 17 18 19 20 16 C 0.000000 17 H 4.552611 0.000000 18 H 2.582982 2.443246 0.000000 19 H 2.617959 4.857402 4.118264 0.000000 20 H 4.572848 4.278568 4.856456 2.443264 0.000000 21 H 6.170071 3.798014 5.464209 4.596358 2.312570 22 H 7.436988 4.992446 6.441450 6.537311 5.115847 23 H 5.718403 3.961190 4.992278 4.854119 3.773765 24 H 6.944608 4.994916 6.374995 5.492928 3.746788 25 H 9.205750 5.522619 7.722609 8.209350 6.206903 26 H 8.834322 5.489522 7.656019 7.450910 5.186228 27 H 8.952055 4.934293 7.322065 8.012306 5.943959 28 H 7.736080 3.807899 5.769319 7.617609 6.338329 29 H 7.044792 2.610012 4.858568 7.069082 5.847220 30 H 6.051843 2.402875 4.063261 6.225189 5.371792 31 H 8.996921 5.880277 7.871252 7.717540 5.666808 32 H 8.981718 5.507772 7.725849 7.662485 5.415713 33 H 8.343847 5.697398 7.563994 6.683255 4.408731 34 H 6.990939 4.851845 6.114861 6.140843 4.889466 35 H 5.975155 4.559129 5.588594 4.643411 3.280697 36 H 5.301965 3.485745 4.400552 4.788658 3.985124 37 H 6.720900 2.623499 4.660516 6.743308 5.618886 38 H 8.020827 3.675537 6.029628 7.659947 6.058327 39 H 8.092978 4.251353 6.264292 7.765702 6.323180 40 H 1.077705 5.395177 3.621653 2.224401 4.540581 41 H 1.079301 4.730829 2.590821 3.373187 5.216840 42 H 1.079403 4.761955 2.649920 3.329030 5.186471 21 22 23 24 25 21 H 0.000000 22 H 4.084674 0.000000 23 H 3.419931 1.751547 0.000000 24 H 2.890141 1.751788 1.758820 0.000000 25 H 4.148129 3.065821 4.238429 3.510849 0.000000 26 H 3.002220 3.658746 4.343306 3.195330 1.750715 27 H 3.679366 4.273159 4.912034 4.322865 1.749563 28 H 4.828898 3.175600 3.702292 4.316102 3.011555 29 H 4.349937 4.301702 4.255616 4.907136 3.767851 30 H 4.409903 3.407618 3.043626 4.220069 4.226144 31 H 3.974109 7.314489 7.138065 6.465088 5.589071 32 H 3.269205 5.883395 6.023706 5.190926 3.894678 33 H 2.755097 6.292450 6.062021 5.154192 5.025368 34 H 4.294928 8.052388 7.234788 7.151673 7.277664 35 H 3.224760 7.181997 6.181765 6.037470 6.944637 36 H 3.870962 7.284045 6.201727 6.494326 7.114042 37 H 4.370484 6.393425 5.866109 6.317153 5.550589 38 H 4.215376 5.890241 5.835726 5.905412 4.279584 39 H 4.804863 7.337210 7.010052 7.072627 5.852879 40 H 6.437304 7.806779 6.056823 7.139352 9.693453 41 H 6.667802 7.333392 5.653738 7.064496 9.313549 42 H 6.679619 8.241874 6.559545 7.762219 9.778764 26 27 28 29 30 26 H 0.000000 27 H 1.758357 0.000000 28 H 4.188656 3.366991 0.000000 29 H 4.386594 3.249242 1.746846 0.000000 30 H 4.903737 4.313665 1.744420 1.764167 0.000000 31 H 4.299987 4.059986 6.765259 5.724612 6.865196 32 H 2.616135 2.469908 5.493497 4.812272 5.891161 33 H 3.433108 3.907841 6.505632 5.765555 6.518380 34 H 6.172092 5.861677 7.370063 5.936844 6.756659 35 H 5.702620 5.845926 7.166375 5.987832 6.396811 36 H 6.233472 5.937074 6.633330 5.201181 5.668264 37 H 5.354720 4.246544 4.489740 2.775874 3.990309 38 H 4.170011 2.766366 3.922976 2.525034 4.129910 39 H 5.379412 4.224040 5.570833 4.004468 5.452372 40 H 9.198954 9.497777 8.464232 7.852758 6.830780 41 H 9.132300 9.205275 7.601988 7.069851 5.886570 42 H 9.381560 9.358770 8.220580 7.336694 6.525114 31 32 33 34 35 31 H 0.000000 32 H 1.749999 0.000000 33 H 1.750633 1.756316 0.000000 34 H 3.001271 4.223048 3.547246 0.000000 35 H 3.549458 4.325643 3.173897 1.750841 0.000000 36 H 4.215915 4.911528 4.318467 1.750437 1.760232 37 H 4.317214 4.324515 4.915384 3.641114 4.297793 38 H 3.639370 3.168380 4.314790 4.291518 4.907870 39 H 3.159917 3.591419 4.306106 3.111331 4.268893 40 H 9.374866 9.386777 8.579485 7.386219 6.193425 41 H 9.667869 9.505455 9.009366 7.808083 6.840614 42 H 9.103529 9.262435 8.627881 6.828018 6.008506 36 37 38 39 40 36 H 0.000000 37 H 3.126561 0.000000 38 H 4.287405 1.758626 0.000000 39 H 3.507071 1.748332 1.749652 0.000000 40 H 5.788943 7.517302 8.744444 8.787317 0.000000 41 H 6.088268 7.093463 8.353922 8.592778 1.761960 42 H 5.136893 6.666230 8.122594 7.996424 1.763103 41 42 41 H 0.000000 42 H 1.774524 0.000000 Interatomic angles: C1-C2-N3=121.5496 C2-N3-C4=119.545 N3-C4-C5=121.4204 C2-C1-C6=120.5113 C1-C6-C7=122.2651 C6-C7-Si8=113.173 C7-Si8-C9=106.2342 C7-Si8-C10=108.8181 C9-Si8-C10=110.0364 C7-Si8-C11=113.1516 C9-Si8-C11=108.8761 C10-Si8-C11=109.657 C6-C7-Si12=111.4071 Si8-C7-Si12=119.257 C7-Si12-C13=107.8805 C7-Si12-C14=107.9107 C13-Si12-C14=109.0171 C7-Si12-C15=111.7104 C13-Si12-C15=110.9034 C14-Si12-C15=109.3325 C2-N3-C16=119.4146 C4-N3-C16=121.0401 C2-C1-H17=118.9505 C6-C1-H17=120.5358 C1-C2-H18=121.9459 N3-C2-H18=116.5043 N3-C4-H19=116.8097 C5-C4-H19=121.7697 C4-C5-H20=118.9587 C6-C7-H21=106.9308 Si8-C7-H21=102.3932 Si12-C7-H21=101.7686 Si8-C9-H22=110.4978 Si8-C9-H23=112.0922 H22-C9-H23=107.1925 Si8-C9-H24=111.7541 H22-C9-H24=107.2215 H23-C9-H24=107.8438 Si8-C10-H25=109.2306 Si8-C10-H26=112.3998 H25-C10-H26=107.1626 Si8-C10-H27=112.7172 H25-C10-H27=107.0883 H26-C10-H27=107.9619 Si8-C11-H28=108.4255 Si8-C11-H29=113.5179 H28-C11-H29=106.8438 Si8-C11-H30=112.547 H28-C11-H30=106.5897 H29-C11-H30=108.536 Si12-C13-H31=109.4636 Si12-C13-H32=113.1896 H31-C13-H32=107.2456 Si12-C13-H33=111.7473 H31-C13-H33=107.078 H32-C13-H33=107.8403 Si12-C14-H34=109.6339 Si12-C14-H35=111.9927 H34-C14-H35=107.1271 Si12-C14-H36=112.6481 H34-C14-H36=107.1463 H35-C14-H36=108.0299 Si12-C15-H37=112.5838 Si12-C15-H38=112.4814 H37-C15-H38=107.9202 Si12-C15-H39=109.5726 H37-C15-H39=106.8982 H38-C15-H39=107.0891 N3-C16-H40=108.8217 N3-C16-H41=109.1043 H40-C16-H41=109.5423 N3-C16-H42=109.1257 H40-C16-H42=109.6399 H41-C16-H42=110.5775 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.401753 -0.147828 0.950968 2 6 0 2.753294 -0.155601 1.106285 3 7 0 3.585390 -0.026835 0.052833 4 6 0 3.073849 0.114554 -1.182925 5 6 0 1.728007 0.130921 -1.397188 6 6 0 0.829993 0.004184 -0.326398 7 6 0 -0.643075 0.007746 -0.542526 8 14 0 -1.490748 -1.663767 -0.047344 9 6 0 -0.691275 -2.995299 -1.112419 10 6 0 -3.326048 -1.549154 -0.430355 11 6 0 -1.248548 -2.108066 1.767889 12 14 0 -1.442006 1.687481 0.034100 13 6 0 -2.927824 2.026258 -1.063821 14 6 0 -0.167239 3.052741 -0.219019 15 6 0 -1.944884 1.633076 1.846233 16 6 0 5.062620 -0.039303 0.278552 17 1 0 0.781906 -0.249856 1.813941 18 1 0 3.212039 -0.266037 2.066214 19 1 0 3.772634 0.210672 -1.985771 20 1 0 1.364300 0.240413 -2.396356 21 1 0 -0.806349 0.042547 -1.623625 22 1 0 -1.140611 -3.965480 -0.910500 23 1 0 0.375477 -3.088370 -0.918947 24 1 0 -0.821348 -2.794692 -2.173863 25 1 0 -3.780677 -2.529917 -0.303481 26 1 0 -3.516907 -1.237095 -1.454151 27 1 0 -3.851085 -0.865719 0.231739 28 1 0 -1.892633 -2.953697 2.004151 29 1 0 -1.518216 -1.306737 2.450026 30 1 0 -0.231409 -2.421646 1.988084 31 1 0 -3.325769 3.014633 -0.840826 32 1 0 -3.734857 1.315059 -0.922014 33 1 0 -2.659617 2.020221 -2.118363 34 1 0 -0.621614 4.019939 -0.013457 35 1 0 0.200211 3.082421 -1.242728 36 1 0 0.689370 2.953753 0.443269 37 1 0 -1.103506 1.437380 2.507630 38 1 0 -2.706928 0.883632 2.043768 39 1 0 -2.359813 2.595885 2.138546 40 1 0 5.560593 0.032514 -0.674503 41 1 0 5.338421 -0.964442 0.761192 42 1 0 5.333489 0.805102 0.893956 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5556301 0.3056841 0.2447429 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1426.4699235918 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.68024219 A.U. after 10 cycles Convg = 0.7346D-08 -V/T = 2.0050 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000035363 0.003363397 -0.000062910 2 6 0.000017901 -0.000016245 0.000006624 3 7 -0.000130854 0.000022928 -0.000002320 4 6 0.000020159 -0.000007907 -0.000021471 5 6 0.000024248 0.000031158 0.000042614 6 6 -0.000932305 -0.005330498 0.000000486 7 6 0.003047711 0.002563138 -0.000028479 8 14 0.000010699 -0.000022989 0.000050418 9 6 -0.000004632 0.000004161 -0.000009726 10 6 -0.000012430 0.000008265 0.000000306 11 6 -0.000004083 -0.000015224 -0.000017127 12 14 -0.002086565 -0.000549159 0.000001456 13 6 -0.000015871 -0.000004928 -0.000004593 14 6 -0.000006396 0.000002429 0.000014000 15 6 0.000011132 0.000015151 -0.000026296 16 6 0.000081554 -0.000019810 0.000008567 17 1 -0.000005495 -0.000019919 -0.000009760 18 1 0.000008312 0.000004915 -0.000017508 19 1 0.000006170 -0.000002928 0.000009870 20 1 -0.000020279 0.000004052 0.000022701 21 1 0.000011026 -0.000041377 0.000000492 22 1 -0.000010607 -0.000005177 0.000017219 23 1 0.000002515 -0.000002042 -0.000001764 24 1 0.000000559 0.000010043 -0.000005718 25 1 -0.000020309 0.000006409 -0.000002573 26 1 0.000014308 -0.000015180 0.000003457 27 1 0.000022988 0.000017211 0.000000686 28 1 0.000007108 -0.000008519 0.000001532 29 1 0.000004098 -0.000028248 -0.000005343 30 1 -0.000015364 0.000002372 -0.000015833 31 1 -0.000015760 -0.000006466 -0.000006903 32 1 0.000011102 -0.000016746 0.000006952 33 1 0.000005995 0.000009048 0.000002094 34 1 -0.000007687 -0.000000278 -0.000001682 35 1 0.000003943 0.000014256 -0.000009538 36 1 0.000009074 0.000011421 -0.000008402 37 1 0.000008736 0.000008527 0.000024825 38 1 0.000000242 0.000009134 0.000039254 39 1 -0.000002191 -0.000006891 -0.000002857 40 1 0.000014264 0.000007082 0.000008856 41 1 -0.000008331 0.000022253 -0.000006294 42 1 -0.000009319 -0.000016821 0.000004690 ------------------------------------------------------------------- Cartesian Forces: Max 0.005330498 RMS 0.000696726 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000056( 1) 3 N 2 0.000016( 2) 1 0.000180( 42) 4 C 3 0.000001( 3) 2 0.000207( 43) 1 0.000140( 82) 0 5 C 4 -0.000065( 4) 3 0.000040( 44) 2 0.000077( 83) 0 6 C 1 0.000005( 5) 2 0.000203( 45) 3 0.000192( 84) 0 7 C 6 0.000000( 6) 1 -0.000187( 46) 2 0.000089( 85) 0 8 Si 7 0.000036( 7) 6 0.000038( 47) 1 -0.000119( 86) 0 9 C 8 -0.000012( 8) 7 -0.000009( 48) 6 0.000003( 87) 0 10 C 8 -0.000001( 9) 7 -0.000076( 49) 6 0.000048( 88) 0 11 C 8 0.000005( 10) 7 0.000266( 50) 6 0.000057( 89) 0 12 Si 7 0.000028( 11) 6 -0.000205( 51) 1 -0.007365( 90) 0 13 C 12 -0.000008( 12) 7 -0.000044( 52) 6 0.000047( 91) 0 14 C 12 0.000015( 13) 7 0.000122( 53) 6 0.000035( 92) 0 15 C 12 -0.000021( 14) 7 0.000024( 54) 6 0.000213( 93) 0 16 C 3 0.000013( 15) 2 0.000202( 55) 1 0.000030( 94) 0 17 H 1 0.000009( 16) 2 0.000012( 56) 3 -0.000035( 95) 0 18 H 2 -0.000016( 17) 1 -0.000021( 57) 6 -0.000008( 96) 0 19 H 4 0.000011( 18) 3 -0.000009( 58) 2 0.000005( 97) 0 20 H 5 -0.000028( 19) 4 -0.000023( 59) 3 -0.000007( 98) 0 21 H 7 0.000014( 20) 6 -0.000008( 60) 1 0.000080( 99) 0 22 H 9 0.000001( 21) 8 0.000009( 61) 7 -0.000039( 100) 0 23 H 9 -0.000002( 22) 8 0.000007( 62) 7 -0.000001( 101) 0 24 H 9 0.000003( 23) 8 -0.000023( 63) 7 0.000001( 102) 0 25 H 10 0.000001( 24) 8 0.000001( 64) 7 0.000042( 103) 0 26 H 10 0.000010( 25) 8 -0.000014( 65) 7 0.000033( 104) 0 27 H 10 -0.000002( 26) 8 0.000007( 66) 7 0.000054( 105) 0 28 H 11 0.000003( 27) 8 -0.000014( 67) 7 0.000017( 106) 0 29 H 11 -0.000024( 28) 8 0.000018( 68) 7 0.000026( 107) 0 30 H 11 -0.000014( 29) 8 0.000036( 69) 7 -0.000002( 108) 0 31 H 13 -0.000001( 30) 12 -0.000005( 70) 7 -0.000035( 109) 0 32 H 13 0.000002( 31) 12 -0.000007( 71) 7 -0.000039( 110) 0 33 H 13 0.000005( 32) 12 0.000001( 72) 7 -0.000019( 111) 0 34 H 14 0.000001( 33) 12 -0.000009( 73) 7 0.000013( 112) 0 35 H 14 0.000000( 34) 12 0.000010( 74) 7 0.000032( 113) 0 36 H 14 -0.000012( 35) 12 0.000022( 75) 7 -0.000009( 114) 0 37 H 15 0.000015( 36) 12 -0.000039( 76) 7 0.000025( 115) 0 38 H 15 -0.000032( 37) 12 0.000015( 77) 7 0.000043( 116) 0 39 H 15 -0.000005( 38) 12 0.000008( 78) 7 0.000009( 117) 0 40 H 16 0.000016( 39) 3 0.000007( 79) 2 0.000015( 118) 0 41 H 16 -0.000016( 40) 3 -0.000002( 80) 2 -0.000037( 119) 0 42 H 16 -0.000009( 41) 3 0.000017( 81) 2 0.000030( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.007365092 RMS 0.000675544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 14 out of a maximum of 130 on scan point 25 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 3 4 5 6 7 8 10 9 11 12 13 14 Trust test= 1.15D+00 RLast= 1.22D-01 DXMaxT set to 1.83D-01 Eigenvalues --- 0.00019 0.00301 0.00476 0.00510 0.00593 Eigenvalues --- 0.00676 0.00908 0.02644 0.03635 0.04208 Eigenvalues --- 0.05139 0.07224 0.07904 0.08011 0.08149 Eigenvalues --- 0.08222 0.08304 0.08411 0.08890 0.09060 Eigenvalues --- 0.09132 0.09221 0.09537 0.10005 0.10065 Eigenvalues --- 0.10671 0.11735 0.12981 0.13530 0.16240 Eigenvalues --- 0.17434 0.17802 0.18324 0.18562 0.18760 Eigenvalues --- 0.18967 0.19571 0.19923 0.20044 0.20267 Eigenvalues --- 0.20690 0.21825 0.22073 0.22951 0.23257 Eigenvalues --- 0.24463 0.24757 0.26825 0.28411 0.29497 Eigenvalues --- 0.29977 0.30220 0.30413 0.30751 0.31265 Eigenvalues --- 0.31688 0.31788 0.32095 0.32500 0.32742 Eigenvalues --- 0.33209 0.33336 0.33449 0.33736 0.33913 Eigenvalues --- 0.34175 0.34222 0.34781 0.35124 0.35194 Eigenvalues --- 0.35681 0.36392 0.36550 0.37434 0.37619 Eigenvalues --- 0.38195 0.38394 0.38413 0.38427 0.38472 Eigenvalues --- 0.38512 0.38529 0.38575 0.38626 0.38644 Eigenvalues --- 0.38704 0.38880 0.39140 0.39291 0.39421 Eigenvalues --- 0.39614 0.39910 0.40221 0.40627 0.40821 Eigenvalues --- 0.41176 0.41257 0.41281 0.41309 0.41609 Eigenvalues --- 0.43445 0.44854 0.47086 0.47289 0.49142 Eigenvalues --- 0.51140 0.51789 0.54064 0.56294 0.58138 Eigenvalues --- 0.61625 0.68733 0.74268 0.78026 0.84002 Eigenvalues --- 1.15587 2.15671 3.50397 24.157751000.00000 RFO step: Lambda=-1.09474492D-06. Quartic linear search produced a step of 0.44383. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57089 0.00006 -0.00005 0.00007 0.00002 2.57091 r2 2.54849 0.00002 0.00005 -0.00008 -0.00003 2.54846 r3 2.54150 0.00000 -0.00008 0.00011 0.00003 2.54153 r4 2.57549 -0.00007 0.00005 -0.00007 -0.00002 2.57547 r5 2.66021 0.00000 0.00009 -0.00008 0.00001 2.66022 r6 2.81351 0.00000 0.00003 0.00006 0.00010 2.81360 r7 3.66320 0.00004 0.00002 0.00009 0.00010 3.66330 r8 3.55877 -0.00001 0.00001 -0.00003 -0.00002 3.55875 r9 3.54955 0.00000 0.00001 -0.00001 0.00000 3.54955 r10 3.56109 0.00001 -0.00001 -0.00002 -0.00004 3.56105 r11 3.68002 0.00003 -0.00011 0.00018 0.00008 3.68010 r12 3.54939 -0.00001 -0.00003 -0.00001 -0.00004 3.54935 r13 3.56204 0.00002 0.00001 -0.00001 -0.00001 3.56203 r14 3.55533 -0.00002 0.00004 -0.00005 -0.00001 3.55532 r15 2.82406 0.00001 -0.00003 0.00005 0.00002 2.82408 r16 2.01709 0.00001 0.00002 0.00000 0.00002 2.01711 r17 2.02131 -0.00002 0.00003 -0.00004 -0.00002 2.02129 r18 2.01953 0.00001 -0.00001 0.00002 0.00001 2.01954 r19 2.01998 -0.00003 -0.00002 -0.00003 -0.00006 2.01992 r20 2.06720 0.00001 -0.00001 0.00006 0.00005 2.06725 r21 2.05618 0.00000 -0.00001 0.00000 0.00000 2.05618 r22 2.05629 0.00000 0.00001 -0.00001 -0.00001 2.05628 r23 2.05609 0.00000 0.00001 0.00000 0.00001 2.05610 r24 2.05684 0.00000 0.00000 -0.00001 0.00000 2.05683 r25 2.05448 0.00001 -0.00001 0.00003 0.00002 2.05450 r26 2.05374 0.00000 0.00000 -0.00001 -0.00001 2.05373 r27 2.05777 0.00000 0.00000 0.00002 0.00002 2.05779 r28 2.05291 -0.00002 0.00005 -0.00007 -0.00003 2.05288 r29 2.05398 -0.00001 -0.00004 0.00001 -0.00003 2.05394 r30 2.05709 0.00000 0.00001 0.00000 0.00000 2.05709 r31 2.05034 0.00000 -0.00003 -0.00001 -0.00004 2.05030 r32 2.05627 0.00001 0.00001 0.00001 0.00002 2.05629 r33 2.05640 0.00000 0.00000 0.00002 0.00002 2.05642 r34 2.05614 0.00000 0.00000 -0.00001 0.00000 2.05614 r35 2.05468 -0.00001 0.00000 -0.00002 -0.00002 2.05467 r36 2.05595 0.00002 0.00000 0.00002 0.00002 2.05597 r37 2.05398 -0.00003 -0.00001 -0.00003 -0.00003 2.05395 r38 2.05678 0.00000 0.00000 -0.00002 -0.00002 2.05676 r39 2.03657 0.00002 0.00000 0.00001 0.00001 2.03657 r40 2.03958 -0.00002 0.00012 -0.00006 0.00006 2.03964 r41 2.03978 -0.00001 -0.00009 0.00001 -0.00008 2.03969 a1 2.12144 0.00018 -0.00003 -0.00001 -0.00004 2.12141 a2 2.08645 0.00021 0.00003 -0.00005 -0.00001 2.08644 a3 2.11919 0.00004 0.00000 0.00005 0.00005 2.11924 a4 2.10332 0.00020 0.00000 0.00003 0.00004 2.10336 a5 2.13393 -0.00019 -0.00024 -0.00013 -0.00038 2.13355 a6 1.97524 0.00004 -0.00021 -0.00001 -0.00022 1.97502 a7 1.85414 -0.00001 -0.00035 0.00015 -0.00020 1.85394 a8 1.89923 -0.00008 0.00015 -0.00028 -0.00013 1.89910 a9 1.97487 0.00027 0.00027 0.00042 0.00069 1.97556 a10 1.94442 -0.00021 -0.00021 -0.00018 -0.00040 1.94402 a11 1.88287 -0.00004 0.00024 -0.00011 0.00013 1.88300 a12 1.88340 0.00012 -0.00010 0.00029 0.00019 1.88359 a13 1.94971 0.00002 -0.00010 -0.00004 -0.00015 1.94957 a14 2.08418 0.00020 -0.00030 0.00050 0.00020 2.08438 a15 2.07608 0.00001 0.00003 -0.00002 0.00001 2.07609 a16 2.12836 -0.00002 0.00009 -0.00010 -0.00001 2.12835 a17 2.03871 -0.00001 0.00002 -0.00005 -0.00003 2.03868 a18 2.07622 -0.00002 -0.00003 -0.00002 -0.00006 2.07616 a19 1.86629 -0.00001 0.00016 -0.00011 0.00004 1.86634 a20 1.92855 0.00001 0.00008 -0.00007 0.00002 1.92857 a21 1.95638 0.00001 -0.00004 0.00012 0.00008 1.95645 a22 1.95048 -0.00002 -0.00005 -0.00004 -0.00009 1.95039 a23 1.90643 0.00000 -0.00005 0.00008 0.00002 1.90646 a24 1.96175 -0.00001 0.00011 -0.00017 -0.00006 1.96169 a25 1.96729 0.00001 -0.00008 0.00008 0.00001 1.96729 a26 1.89238 -0.00001 -0.00009 -0.00025 -0.00033 1.89205 a27 1.98126 0.00002 -0.00014 0.00014 0.00000 1.98126 a28 1.96432 0.00004 0.00023 0.00019 0.00042 1.96474 a29 1.91050 -0.00001 -0.00003 0.00001 -0.00002 1.91048 a30 1.97553 -0.00001 0.00006 0.00012 0.00018 1.97571 a31 1.95036 0.00000 -0.00003 -0.00015 -0.00018 1.95018 a32 1.91347 -0.00001 0.00004 -0.00022 -0.00018 1.91329 a33 1.95464 0.00001 0.00001 0.00008 0.00009 1.95473 a34 1.96608 0.00002 -0.00001 0.00012 0.00012 1.96619 a35 1.96496 -0.00004 0.00015 -0.00023 -0.00008 1.96487 a36 1.96317 0.00002 -0.00034 0.00049 0.00015 1.96332 a37 1.91240 0.00001 0.00024 -0.00030 -0.00006 1.91235 a38 1.89930 0.00001 0.00000 0.00002 0.00002 1.89932 a39 1.90423 0.00000 0.00022 -0.00007 0.00015 1.90438 a40 1.90460 0.00002 -0.00029 0.00014 -0.00015 1.90445 d1 0.00140 0.00014 -0.00018 0.00007 -0.00010 0.00130 d2 0.00001 0.00008 0.00014 0.00000 0.00013 0.00015 d3 -0.00647 0.00019 -0.00001 0.00013 0.00012 -0.00635 d4 3.13319 0.00009 0.00009 0.00009 0.00017 3.13336 d6 5.24688 0.00000 0.00003 -0.00004 -0.00001 5.24686 d7 3.17973 0.00005 0.00013 0.00004 0.00017 3.17989 d8 1.04770 0.00006 0.00015 0.00005 0.00020 1.04790 d10 2.59274 0.00005 0.00213 -0.00005 0.00209 2.59482 d11 0.53933 0.00003 0.00216 -0.00008 0.00209 0.54141 d12 4.72447 0.00021 0.00235 -0.00035 0.00200 4.72647 d13 3.13966 0.00003 0.00280 -0.00024 0.00255 3.14221 d14 3.14477 -0.00004 0.00026 -0.00017 0.00009 3.14486 d15 3.13770 -0.00001 -0.00006 0.00002 -0.00003 3.13767 d16 3.14413 0.00001 0.00005 0.00000 0.00005 3.14418 d17 3.14706 -0.00001 -0.00015 -0.00006 -0.00021 3.14685 d18 9.51878 0.00008 0.00016 -0.00015 0.00001 9.51879 d19 3.17145 -0.00004 0.00356 -0.00012 0.00344 3.17489 d20 1.08591 0.00000 0.00349 -0.00001 0.00348 1.08939 d21 5.25375 0.00000 0.00359 -0.00012 0.00347 5.25722 d22 2.98769 0.00004 -0.00012 0.00167 0.00155 2.98924 d23 0.91419 0.00003 -0.00018 0.00171 0.00153 0.91572 d24 5.06306 0.00005 -0.00022 0.00180 0.00158 5.06463 d25 2.96939 0.00002 0.00105 0.00130 0.00236 2.97175 d26 0.90014 0.00003 0.00124 0.00134 0.00258 0.90272 d27 5.02288 0.00000 0.00116 0.00115 0.00231 5.02519 d28 3.25546 -0.00004 -0.00170 -0.00239 -0.00408 3.25138 d29 1.16859 -0.00004 -0.00171 -0.00250 -0.00422 1.16437 d30 5.32272 -0.00002 -0.00171 -0.00246 -0.00418 5.31854 d31 3.02910 0.00001 -0.00136 0.00133 -0.00004 3.02906 d32 0.95617 0.00003 -0.00136 0.00144 0.00008 0.95625 d33 5.10971 -0.00001 -0.00132 0.00119 -0.00013 5.10958 d34 1.03969 0.00002 -0.00030 0.00072 0.00042 1.04011 d35 -1.09299 0.00004 -0.00018 0.00060 0.00042 -1.09257 d36 3.11342 0.00001 -0.00014 0.00049 0.00035 3.11376 d37 -3.18285 0.00001 0.03132 -0.00585 0.02548 -3.15737 d38 1.01509 -0.00004 0.03047 -0.00584 0.02462 1.03971 d39 -1.09532 0.00003 0.03033 -0.00559 0.02475 -1.07057 d5 11.47325 -0.00012 0.00012 -0.00043 -0.00031 11.47294 d9 7.59218 -0.00737 0.00000 0.00000 0.00000 7.59218 Item Value Threshold Converged? Maximum Force 0.000266 0.002500 YES RMS Force 0.000066 0.001667 YES Maximum Displacement 0.025476 0.010000 NO RMS Displacement 0.004084 0.006667 YES Predicted change in Energy=-9.782398D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.360468( 1) 3 3 N 2 1.348585( 2) 1 121.548( 42) 4 4 C 3 1.344921( 3) 2 119.544( 43) 1 0.075( 82) 0 5 5 C 4 1.362880( 4) 3 121.423( 44) 2 0.008( 83) 0 6 6 C 1 1.407728( 5) 2 120.513( 45) 3 -0.364( 84) 0 7 7 C 6 1.488894( 6) 1 122.244( 46) 2 179.528( 85) 0 8 8 Si 7 1.938535( 7) 6 113.160( 47) 1 657.351( 86) 0 9 9 C 8 1.883212( 8) 7 106.223( 48) 6 300.623( 87) 0 10 10 C 8 1.878339( 9) 7 108.811( 49) 6 182.195( 88) 0 11 11 C 8 1.884426( 10) 7 113.191( 50) 6 60.040( 89) 0 12 12 Si 7 1.947424( 11) 6 111.384( 51) 1 435.000( 90) 0 13 13 C 12 1.878237( 12) 7 107.888( 52) 6 148.672( 91) 0 14 14 C 12 1.884946( 13) 7 107.922( 53) 6 31.021( 92) 0 15 15 C 12 1.881396( 14) 7 111.702( 54) 6 270.807( 93) 0 16 16 C 3 1.494439( 15) 2 119.426( 55) 1 180.036( 94) 0 17 17 H 1 1.067411( 16) 2 118.951( 56) 3 180.187( 95) 0 18 18 H 2 1.069621( 17) 1 121.945( 57) 6 179.775( 96) 0 19 19 H 4 1.068696( 18) 3 116.808( 58) 2 180.148( 97) 0 20 20 H 5 1.068897( 19) 4 118.955( 59) 3 180.301( 98) 0 21 21 H 7 1.093940( 20) 6 106.933( 60) 1 545.386( 99) 0 22 22 H 9 1.088083( 21) 8 110.499( 61) 7 181.908(100) 0 23 23 H 9 1.088138( 22) 8 112.097( 62) 7 62.418(101) 0 24 24 H 9 1.088042( 23) 8 111.749( 63) 7 301.217(102) 0 25 25 H 10 1.088429( 24) 8 109.232( 64) 7 171.271(103) 0 26 26 H 10 1.087193( 25) 8 112.397( 65) 7 52.467(104) 0 27 27 H 10 1.086786( 26) 8 112.718( 66) 7 290.182(105) 0 28 28 H 11 1.088935( 27) 8 108.407( 67) 7 170.269(106) 0 29 29 H 11 1.086337( 28) 8 113.518( 68) 7 51.722(107) 0 30 30 H 11 1.086899( 29) 8 112.571( 69) 7 287.922(108) 0 31 31 H 13 1.088566( 30) 12 109.463( 70) 7 186.290(109) 0 32 32 H 13 1.084972( 31) 12 113.200( 71) 7 66.714(110) 0 33 33 H 13 1.088141( 32) 12 111.737( 72) 7 304.730(111) 0 34 34 H 14 1.088211( 33) 12 109.623( 73) 7 173.552(112) 0 35 35 H 14 1.088060( 34) 12 111.998( 74) 7 54.789(113) 0 36 36 H 14 1.087283( 35) 12 112.655( 75) 7 292.757(114) 0 37 37 H 15 1.087972( 36) 12 112.579( 76) 7 59.594(115) 0 38 38 H 15 1.086902( 37) 12 112.490( 77) 7 -62.600(116) 0 39 39 H 15 1.088390( 38) 12 109.569( 78) 7 178.405(117) 0 40 40 H 16 1.077709( 39) 3 108.823( 79) 2 -180.904(118) 0 41 41 H 16 1.079333( 40) 3 109.113( 80) 2 59.571(119) 0 42 42 H 16 1.079360( 41) 3 109.117( 81) 2 -61.339(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.360468 3 7 0 1.149272 0.000000 2.066057 4 6 0 2.326609 0.001523 1.415914 5 6 0 2.386418 0.003246 0.054348 6 6 0 1.212747 0.007701 -0.714761 7 6 0 1.257785 -0.002378 -2.202940 8 14 0 0.479066 -1.599258 -2.978498 9 6 0 1.468039 -3.050475 -2.298506 10 6 0 0.660314 -1.515785 -4.846208 11 6 0 -1.335647 -1.833904 -2.528145 12 14 0 0.791733 1.739200 -2.939256 13 6 0 1.741037 1.959495 -4.544892 14 6 0 1.348756 3.056113 -1.711051 15 6 0 -1.060549 1.899685 -3.227262 16 6 0 1.093946 -0.000807 3.559472 17 1 0 -0.934016 0.003048 -0.516692 18 1 0 -0.907629 -0.002203 1.926414 19 1 0 3.209625 -0.001010 2.017899 20 1 0 3.343497 -0.000500 -0.421601 21 1 0 2.309814 -0.091579 -2.489267 22 1 0 1.107744 -3.987303 -2.718584 23 1 0 1.385874 -3.130618 -1.216439 24 1 0 2.524152 -2.970692 -2.547693 25 1 0 0.368338 -2.471372 -5.277811 26 1 0 1.685011 -1.324055 -5.154793 27 1 0 0.027090 -0.755507 -5.295772 28 1 0 -1.738529 -2.643575 -3.134691 29 1 0 -1.947864 -0.958385 -2.725087 30 1 0 -1.473573 -2.125540 -1.490226 31 1 0 1.586479 2.968865 -4.922065 32 1 0 1.427341 1.273221 -5.324500 33 1 0 2.812081 1.832816 -4.400442 34 1 0 1.205678 4.043970 -2.144492 35 1 0 2.404735 2.963846 -1.465551 36 1 0 0.783685 3.028602 -0.782546 37 1 0 -1.637666 1.776150 -2.313283 38 1 0 -1.431508 1.183957 -3.956289 39 1 0 -1.285047 2.892992 -3.611364 40 1 0 2.100324 -0.016778 3.944704 41 1 0 0.564988 -0.880518 3.893048 42 1 0 0.591767 0.893731 3.895085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360468 0.000000 3 N 2.364195 1.348585 0.000000 4 C 2.723587 2.327270 1.344921 0.000000 5 C 2.387039 2.720469 2.361676 1.362880 0.000000 6 C 1.407728 2.403621 2.781554 2.404268 1.403229 7 C 2.536725 3.778877 4.270377 3.773394 2.523726 8 Si 3.414467 4.649061 5.334261 5.028595 3.924814 9 C 4.091903 4.984840 5.334456 4.883518 3.962897 10 C 5.120483 6.423118 7.093384 6.655293 5.413163 11 C 3.396862 4.502052 5.535767 5.686520 4.888574 12 Si 3.505835 4.705240 5.310914 4.933849 3.810278 13 C 5.246606 6.460969 6.920582 6.301409 5.039488 14 C 3.753221 4.537973 4.862733 4.479355 3.676053 15 C 3.892145 5.077484 6.042462 6.052681 5.123185 16 C 3.723782 2.456081 1.494439 2.472712 3.735826 17 H 1.067411 2.096694 3.318237 3.790336 3.369179 18 H 2.129522 1.069621 2.061637 3.274282 3.788853 19 H 3.791255 3.276265 2.060916 1.068696 2.129137 20 H 3.369973 3.788765 3.317087 2.100124 1.068897 21 H 3.397069 4.490444 4.701725 3.906326 2.546534 22 H 4.951402 5.810710 6.228411 5.872856 5.024802 23 H 3.633338 4.285075 4.542195 4.198163 3.526627 24 H 4.656941 5.519971 5.657031 4.958151 3.953973 25 H 5.839404 7.092962 7.787807 7.399728 6.215167 26 H 5.582497 6.858645 7.360761 6.733720 5.421148 27 H 5.349460 6.699034 7.485093 7.134956 5.896263 28 H 4.453904 5.497039 6.509660 6.650556 5.847292 29 H 3.484074 4.626493 5.784965 6.028302 5.237937 30 H 2.984981 3.849129 4.903507 5.235592 4.670863 31 H 5.963036 7.127503 7.605206 7.037250 5.848032 32 H 5.657623 6.953215 7.504582 6.918025 5.609337 33 H 5.534520 6.667466 6.923855 6.117133 4.834632 34 H 4.733519 5.485627 5.838287 5.502213 4.749367 35 H 4.088395 4.749054 4.778370 4.133315 3.327999 36 H 3.224743 3.791978 4.173802 4.046856 3.524474 37 H 3.344837 4.396943 5.486379 5.724656 4.994207 38 H 4.370719 5.631951 6.658140 6.661993 5.661787 39 H 4.802364 5.894053 6.821175 6.832143 5.938664 40 H 4.469041 3.330152 2.105729 2.538960 3.900913 41 H 4.031172 2.740161 2.110591 3.165043 4.339846 42 H 4.039880 2.751949 2.110666 3.154680 4.331858 6 7 8 9 10 6 C 0.000000 7 C 1.488894 0.000000 8 Si 2.871430 1.938535 0.000000 9 C 3.453384 3.056834 1.883212 0.000000 10 C 4.437909 3.103907 1.878339 3.081960 0.000000 11 C 3.629625 3.191572 1.884426 3.064872 3.075464 12 Si 2.850213 1.947424 3.353297 4.879440 3.774740 13 C 4.331108 3.093092 4.087895 5.497325 3.651893 14 C 3.209970 3.099128 4.902577 6.135939 5.586180 15 C 3.880739 3.168872 3.830783 5.635639 4.153046 16 C 4.275892 5.764741 6.758563 6.614856 8.552113 17 H 2.155886 2.765402 3.259552 4.274194 4.857309 18 H 3.387019 4.662679 5.341505 5.725880 7.114617 19 H 3.384529 4.650287 5.913911 5.564505 7.477265 20 H 2.150839 2.742876 4.159172 4.042581 5.391911 21 H 2.088608 1.093940 2.421587 3.082214 3.210044 22 H 4.470613 4.020948 2.483052 1.088083 3.291713 23 H 3.182876 3.282602 2.504440 1.088138 4.038483 24 H 3.735003 3.245524 2.499760 1.088042 3.297547 25 H 5.261202 4.042509 2.461642 3.228151 1.088429 26 H 4.659451 3.262328 2.503257 3.344544 1.087193 27 H 4.793112 3.412832 2.507181 4.040645 1.086786 28 H 4.647080 4.101460 2.456160 3.338691 3.155257 29 H 3.868357 3.385671 2.522880 4.028300 3.407703 30 H 3.516870 3.532151 2.510921 3.187774 4.023417 31 H 5.158447 4.041035 5.086410 6.567309 4.579915 32 H 4.785110 3.376394 3.828066 5.277561 2.931834 33 H 4.412840 3.257728 4.386801 5.483714 4.005239 34 H 4.282014 4.047106 5.750614 7.100965 6.205447 35 H 3.274647 3.264617 5.178719 6.143555 5.876984 36 H 3.051972 3.380700 5.131480 6.302512 6.097542 37 H 3.715849 3.399849 4.039362 5.739506 4.746921 38 H 4.345476 3.422560 3.514634 5.393147 3.529346 39 H 4.791053 4.102782 4.867538 6.680410 4.974595 40 H 4.743312 6.205127 7.284466 6.969991 9.033315 41 H 4.737133 6.197755 6.909567 6.622655 8.762833 42 H 4.735119 6.199395 7.312581 7.394943 9.067561 11 12 13 14 15 11 C 0.000000 12 Si 4.178735 0.000000 13 C 5.284234 1.878237 0.000000 14 C 5.637901 1.884946 3.063839 0.000000 15 C 3.808428 1.881396 3.096548 3.072617 0.000000 16 C 6.806044 6.734420 8.363147 6.098204 7.369768 17 H 2.753478 3.444016 5.216319 3.994840 3.310654 18 H 4.835433 5.440134 7.262334 5.260772 5.495538 19 H 6.684723 5.783418 7.005039 5.168550 7.025578 20 H 5.449155 3.984551 4.838491 3.870989 5.556803 21 H 4.040618 2.420498 2.959055 3.381895 3.983606 22 H 3.262446 5.739459 6.253068 7.119193 6.294193 23 H 3.287662 5.199638 6.092126 6.206582 5.944102 24 H 4.023770 5.033655 5.376692 6.197088 6.085431 25 H 3.297059 4.834978 4.696174 6.651021 5.035137 26 H 4.035294 3.884595 3.340182 5.581961 4.652523 27 H 3.267989 3.515879 3.297373 5.396802 3.537193 28 H 1.088935 5.064497 5.940059 6.636605 4.594500 29 H 1.086337 3.850743 5.043184 5.292652 3.034480 30 H 1.086899 4.708238 6.029279 5.904560 4.403444 31 H 6.110341 2.464798 1.088566 3.220983 3.319979 32 H 5.010782 2.512075 1.084972 4.030122 3.313678 33 H 5.844141 2.495123 1.088141 3.297059 4.046985 34 H 6.415210 2.472846 3.223906 1.088211 3.302444 35 H 6.175595 2.504664 3.306291 1.088060 4.030417 36 H 5.584142 2.512772 4.026756 1.087283 3.263785 37 H 3.629032 2.509020 4.053310 3.304497 1.087972 38 H 3.340100 2.507080 3.318577 4.034343 1.086902 39 H 4.849687 2.469004 3.301526 3.251879 1.088390 40 H 7.550206 7.223903 8.723989 6.480361 8.068522 41 H 6.764102 7.320841 8.980401 6.893278 7.814776 42 H 7.239668 6.889341 8.584281 6.056211 7.380374 16 17 18 19 20 16 C 0.000000 17 H 4.552774 0.000000 18 H 2.583250 2.443254 0.000000 19 H 2.617736 4.857359 4.118271 0.000000 20 H 4.572682 4.278571 4.856464 2.443171 0.000000 21 H 6.170398 3.797688 5.464262 4.597000 2.313447 22 H 7.436822 4.993998 6.443505 6.537791 5.115595 23 H 5.717540 3.961237 4.992460 4.856074 3.776466 24 H 6.939969 4.992697 6.372337 5.489401 3.743479 25 H 9.204768 5.521515 7.721770 8.209932 6.208023 26 H 8.833954 5.489306 7.655884 7.451336 5.187049 27 H 8.951150 4.933430 7.321279 8.011715 5.943579 28 H 7.734272 3.808645 5.769058 7.616861 6.338272 29 H 7.047357 2.613283 4.861361 7.071929 5.849965 30 H 6.050296 2.402036 4.062299 6.225184 5.372328 31 H 8.999889 5.878458 7.870799 7.721261 5.670839 32 H 8.981049 5.504940 7.723635 7.662312 5.415943 33 H 8.347119 5.697790 7.565226 6.687008 4.413007 34 H 6.993419 4.853563 6.116360 6.140291 4.888390 35 H 5.979815 4.562227 5.592372 4.644636 3.280008 36 H 5.303461 3.489290 4.402815 4.786045 3.982258 37 H 6.716288 2.620449 4.655161 6.738966 5.616665 38 H 8.016747 3.670540 6.023920 7.657362 6.057857 39 H 8.090399 4.248763 6.260318 7.763114 6.322207 40 H 1.077709 5.395523 3.622360 2.223370 4.539863 41 H 1.079333 4.740624 2.609155 3.359140 5.206797 42 H 1.079360 4.752379 2.631835 3.343287 5.196676 21 22 23 24 25 21 H 0.000000 22 H 4.083408 0.000000 23 H 3.421917 1.751487 0.000000 24 H 2.887672 1.751831 1.758833 0.000000 25 H 4.148340 3.065030 4.238482 3.514313 0.000000 26 H 3.002400 3.655302 4.343246 3.195706 1.750742 27 H 3.678056 4.272494 4.912067 4.323690 1.749561 28 H 4.828907 3.174905 3.698486 4.315325 3.010233 29 H 4.351412 4.302455 4.255399 4.907115 3.764348 30 H 4.410113 3.411484 3.043284 4.220702 4.225877 31 H 3.975932 7.312508 7.139720 6.464921 5.586287 32 H 3.268024 5.879290 6.022598 5.188877 3.891741 33 H 2.758290 6.293425 6.066929 5.156479 5.026698 34 H 4.294269 8.052361 7.236606 7.148876 7.277947 35 H 3.223760 7.181277 6.184063 6.033576 6.944194 36 H 3.870077 7.285340 6.203780 6.491263 7.115450 37 H 4.370581 6.396791 5.866962 6.317293 5.554631 38 H 4.216235 5.892507 5.836093 5.906987 4.283374 39 H 4.805184 7.339003 7.010946 7.072778 5.855521 40 H 6.437815 7.819827 6.069912 7.145380 9.699463 41 H 6.663391 7.325325 5.643019 7.049135 9.309895 42 H 6.684495 8.235978 6.553905 7.757401 9.773221 26 27 28 29 30 26 H 0.000000 27 H 1.758358 0.000000 28 H 4.188385 3.369344 0.000000 29 H 4.385768 3.248080 1.746843 0.000000 30 H 4.903884 4.314065 1.744371 1.764110 0.000000 31 H 4.300353 4.054910 6.763865 5.722026 6.862536 32 H 2.615538 2.465211 5.491747 4.809264 5.887999 33 H 3.435865 3.906048 6.507554 5.766689 6.519568 34 H 6.173116 5.861281 7.373745 5.941841 6.757906 35 H 5.702158 5.844431 7.169089 5.992950 6.398729 36 H 6.234946 5.938108 6.638354 5.208732 5.671084 37 H 5.359630 4.251581 4.496538 2.782713 3.990931 38 H 4.176030 2.771867 3.926739 2.524304 4.127469 39 H 5.383949 4.227350 5.575521 4.007233 5.451645 40 H 9.202298 9.498969 8.470814 7.858789 6.837988 41 H 9.127683 9.205399 7.602874 7.079562 5.889436 42 H 9.381580 9.354715 8.207348 7.328488 6.510238 31 32 33 34 35 31 H 0.000000 32 H 1.749996 0.000000 33 H 1.750656 1.756284 0.000000 34 H 3.002628 4.223581 3.543874 0.000000 35 H 3.552050 4.324928 3.171553 1.750819 0.000000 36 H 4.217069 4.911721 4.316650 1.750414 1.760254 37 H 4.315486 4.326041 4.915251 3.640893 4.297706 38 H 3.636876 3.170645 4.315825 4.291507 4.908008 39 H 3.157429 3.593820 4.305006 3.111298 4.268961 40 H 9.370042 9.382704 8.577241 7.373491 6.184468 41 H 9.673025 9.505022 9.010749 7.817477 6.846779 42 H 9.112506 9.265146 8.638718 6.839399 6.025665 36 37 38 39 40 36 H 0.000000 37 H 3.126456 0.000000 38 H 4.287474 1.758596 0.000000 39 H 3.507172 1.748339 1.749636 0.000000 40 H 5.775359 7.506634 8.737350 8.776198 0.000000 41 H 6.098379 7.101276 8.358238 8.601058 1.762376 42 H 5.145360 6.655288 8.113072 7.991636 1.762735 41 42 41 H 0.000000 42 H 1.774452 0.000000 Interatomic angles: C1-C2-N3=121.5476 C2-N3-C4=119.5442 N3-C4-C5=121.4234 C2-C1-C6=120.5135 C1-C6-C7=122.2436 C6-C7-Si8=113.1604 C7-Si8-C9=106.223 C7-Si8-C10=108.8106 C9-Si8-C10=110.0359 C7-Si8-C11=113.1914 C9-Si8-C11=108.8733 C10-Si8-C11=109.639 C6-C7-Si12=111.3844 Si8-C7-Si12=119.2934 C7-Si12-C13=107.8879 C7-Si12-C14=107.9216 C13-Si12-C14=109.0089 C7-Si12-C15=111.7019 C13-Si12-C15=110.8997 C14-Si12-C15=109.3349 C2-N3-C16=119.4259 C4-N3-C16=121.0298 C2-C1-H17=118.951 C6-C1-H17=120.5332 C1-C2-H18=121.9452 N3-C2-H18=116.5071 N3-C4-H19=116.8078 C5-C4-H19=121.7687 C4-C5-H20=118.9555 C6-C7-H21=106.9331 Si8-C7-H21=102.3821 Si12-C7-H21=101.7773 Si8-C9-H22=110.4988 Si8-C9-H23=112.0966 H22-C9-H23=107.1876 Si8-C9-H24=111.7489 H22-C9-H24=107.225 H23-C9-H24=107.8449 Si8-C10-H25=109.2319 Si8-C10-H26=112.3965 H25-C10-H26=107.1643 Si8-C10-H27=112.7176 H25-C10-H27=107.0886 H26-C10-H27=107.9617 Si8-C11-H28=108.4065 Si8-C11-H29=113.5177 H28-C11-H29=106.8438 Si8-C11-H30=112.5712 H28-C11-H30=106.5858 H29-C11-H30=108.5332 Si12-C13-H31=109.4626 Si12-C13-H32=113.2001 H31-C13-H32=107.2469 Si12-C13-H33=111.7369 H31-C13-H33=107.0793 H32-C13-H33=107.8385 Si12-C14-H34=109.6233 Si12-C14-H35=111.9979 H34-C14-H35=107.1247 Si12-C14-H36=112.6547 H34-C14-H36=107.1442 H35-C14-H36=108.0326 Si12-C15-H37=112.579 Si12-C15-H38=112.4901 H37-C15-H38=107.9182 Si12-C15-H39=109.5693 H37-C15-H39=106.8987 H38-C15-H39=107.0897 N3-C16-H40=108.823 N3-C16-H41=109.1128 H40-C16-H41=109.5779 N3-C16-H42=109.1172 H40-C16-H42=109.6089 H41-C16-H42=110.5716 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.401211 -0.147377 0.950806 2 6 0 2.752724 -0.154806 1.106465 3 7 0 3.585004 -0.025729 0.053217 4 6 0 3.073670 0.115510 -1.182664 5 6 0 1.727888 0.131576 -1.397261 6 6 0 0.829682 0.004448 -0.326693 7 6 0 -0.643475 0.007773 -0.542567 8 14 0 -1.490390 -1.664200 -0.047431 9 6 0 -0.690471 -2.994979 -1.113097 10 6 0 -3.325749 -1.550125 -0.430319 11 6 0 -1.248540 -2.109625 1.767554 12 14 0 -1.441867 1.687751 0.034238 13 6 0 -2.930180 2.025134 -1.060693 14 6 0 -0.168423 3.053526 -0.222708 15 6 0 -1.940910 1.634486 1.847459 16 6 0 5.062273 -0.041086 0.278584 17 1 0 0.781159 -0.249560 1.813627 18 1 0 3.211241 -0.265066 2.066514 19 1 0 3.772622 0.211841 -1.985345 20 1 0 1.364474 0.241154 -2.396493 21 1 0 -0.806995 0.042419 -1.623662 22 1 0 -1.141608 -3.964884 -0.913889 23 1 0 0.375713 -3.089996 -0.917478 24 1 0 -0.817955 -2.792217 -2.174450 25 1 0 -3.780380 -2.530698 -0.302007 26 1 0 -3.516707 -1.239477 -1.454536 27 1 0 -3.850681 -0.865747 0.230875 28 1 0 -1.890782 -2.957136 2.002136 29 1 0 -1.521017 -1.309732 2.450236 30 1 0 -0.230926 -2.420921 1.988706 31 1 0 -3.330451 3.011898 -0.834737 32 1 0 -3.735120 1.311451 -0.919655 33 1 0 -2.663291 2.022401 -2.115593 34 1 0 -0.623111 4.020557 -0.017001 35 1 0 0.196860 3.082679 -1.247205 36 1 0 0.689612 2.955771 0.437902 37 1 0 -1.097928 1.440039 2.507197 38 1 0 -2.701914 0.884647 2.047383 39 1 0 -2.355931 2.597243 2.139777 40 1 0 5.560101 0.057349 -0.672171 41 1 0 5.340108 -0.977883 0.737038 42 1 0 5.331271 0.787518 0.915823 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5554721 0.3057360 0.2447447 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1426.4497991819 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.33D-02 ExpMax= 9.11D+02 ExpMxC= 9.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1133.68024356 A.U. after 8 cycles Convg = 0.8155D-08 -V/T = 2.0050 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000037648 0.003337612 -0.000036713 2 6 0.000008047 -0.000000664 0.000001295 3 7 -0.000040643 0.000005047 0.000000400 4 6 0.000008283 0.000000894 -0.000008513 5 6 0.000009195 0.000013359 0.000020186 6 6 -0.000979843 -0.005301458 -0.000004405 7 6 0.003068336 0.002567550 0.000029487 8 14 0.000025163 -0.000017008 0.000013945 9 6 -0.000001317 -0.000000065 -0.000005288 10 6 -0.000006005 -0.000002144 -0.000000687 11 6 -0.000002984 -0.000004480 -0.000011640 12 14 -0.002083969 -0.000589401 -0.000043722 13 6 0.000001857 -0.000002718 0.000003216 14 6 -0.000017962 0.000002471 0.000010275 15 6 0.000006181 0.000015124 0.000008668 16 6 0.000025521 -0.000007384 0.000003219 17 1 0.000001420 -0.000012855 -0.000003062 18 1 0.000002980 -0.000000778 -0.000006245 19 1 0.000001846 -0.000000389 0.000001789 20 1 -0.000002538 0.000006779 0.000000888 21 1 0.000001435 -0.000028505 -0.000000762 22 1 -0.000008697 -0.000003261 0.000013031 23 1 0.000006428 0.000011060 0.000003905 24 1 -0.000001876 -0.000004572 -0.000008607 25 1 -0.000015436 0.000004829 -0.000002562 26 1 0.000007024 -0.000013014 0.000002050 27 1 0.000016000 0.000010010 0.000002187 28 1 0.000004025 -0.000002396 -0.000000757 29 1 -0.000001831 -0.000008021 -0.000004625 30 1 -0.000003007 -0.000000421 -0.000008479 31 1 -0.000008325 -0.000003038 -0.000003012 32 1 0.000006235 -0.000007355 0.000005556 33 1 0.000004153 0.000007457 -0.000001861 34 1 -0.000005479 -0.000000537 0.000000563 35 1 0.000002539 0.000006632 -0.000008758 36 1 0.000008883 0.000006861 -0.000002855 37 1 0.000004119 0.000012922 0.000016896 38 1 0.000009388 -0.000002851 0.000023935 39 1 -0.000009071 -0.000001500 -0.000003129 40 1 0.000003001 0.000000803 0.000001572 41 1 -0.000002608 0.000009596 -0.000001678 42 1 -0.000002820 -0.000004192 0.000004300 ------------------------------------------------------------------- Cartesian Forces: Max 0.005301458 RMS 0.000695325 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000017( 1) 3 N 2 0.000011( 2) 1 0.000057( 42) 4 C 3 0.000008( 3) 2 0.000072( 43) 1 0.000103( 82) 0 5 C 4 -0.000021( 4) 3 0.000019( 44) 2 0.000044( 83) 0 6 C 1 -0.000007( 5) 2 0.000045( 45) 3 0.000132( 84) 0 7 C 6 -0.000010( 6) 1 -0.000031( 46) 2 0.000077( 85) 0 8 Si 7 0.000020( 7) 6 0.000008( 47) 1 -0.000041( 86) 0 9 C 8 -0.000004( 8) 7 -0.000014( 48) 6 0.000010( 87) 0 10 C 8 -0.000001( 9) 7 -0.000011( 49) 6 0.000044( 88) 0 11 C 8 -0.000001( 10) 7 0.000118( 50) 6 0.000055( 89) 0 12 Si 7 -0.000001( 11) 6 -0.000175( 51) 1 -0.007414( 90) 0 13 C 12 -0.000002( 12) 7 -0.000022( 52) 6 -0.000016( 91) 0 14 C 12 0.000007( 13) 7 0.000073( 53) 6 -0.000004( 92) 0 15 C 12 -0.000016( 14) 7 -0.000012( 54) 6 0.000206( 93) 0 16 C 3 0.000007( 15) 2 0.000064( 55) 1 0.000006( 94) 0 17 H 1 0.000000( 16) 2 0.000007( 56) 3 -0.000023( 95) 0 18 H 2 -0.000006( 17) 1 -0.000008( 57) 6 0.000001( 96) 0 19 H 4 0.000003( 18) 3 -0.000001( 58) 2 0.000001( 97) 0 20 H 5 -0.000003( 19) 4 0.000001( 59) 3 -0.000012( 98) 0 21 H 7 0.000004( 20) 6 0.000000( 60) 1 0.000056( 99) 0 22 H 9 0.000001( 21) 8 0.000005( 61) 7 -0.000030( 100) 0 23 H 9 0.000003( 22) 8 -0.000010( 62) 7 -0.000023( 101) 0 24 H 9 0.000000( 23) 8 -0.000001( 63) 7 -0.000019( 102) 0 25 H 10 0.000001( 24) 8 0.000002( 64) 7 0.000032( 103) 0 26 H 10 0.000004( 25) 8 -0.000007( 65) 7 0.000027( 104) 0 27 H 10 -0.000003( 26) 8 0.000002( 66) 7 0.000035( 105) 0 28 H 11 0.000001( 27) 8 -0.000009( 67) 7 0.000004( 106) 0 29 H 11 -0.000005( 28) 8 0.000008( 68) 7 0.000014( 107) 0 30 H 11 -0.000008( 29) 8 0.000009( 69) 7 -0.000005( 108) 0 31 H 13 -0.000001( 30) 12 -0.000004( 70) 7 -0.000018( 109) 0 32 H 13 -0.000001( 31) 12 -0.000004( 71) 7 -0.000020( 110) 0 33 H 13 0.000003( 32) 12 0.000008( 72) 7 -0.000014( 111) 0 34 H 14 0.000000( 33) 12 -0.000004( 73) 7 0.000010( 112) 0 35 H 14 0.000000( 34) 12 -0.000001( 74) 7 0.000021( 113) 0 36 H 14 -0.000007( 35) 12 0.000019( 75) 7 0.000001( 114) 0 37 H 15 0.000011( 36) 12 -0.000021( 76) 7 0.000030( 115) 0 38 H 15 -0.000017( 37) 12 -0.000014( 77) 7 0.000034( 116) 0 39 H 15 0.000002( 38) 12 0.000019( 78) 7 0.000005( 117) 0 40 H 16 0.000003( 39) 3 0.000001( 79) 2 0.000002( 118) 0 41 H 16 -0.000007( 40) 3 0.000002( 80) 2 -0.000014( 119) 0 42 H 16 -0.000001( 41) 3 0.000010( 81) 2 0.000008( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.007414112 RMS 0.000677855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 15 out of a maximum of 130 on scan point 25 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 3 4 5 6 7 8 10 9 11 12 13 14 15 Trust test= 1.40D+00 RLast= 4.47D-02 DXMaxT set to 1.83D-01 Eigenvalues --- 0.00021 0.00291 0.00472 0.00533 0.00592 Eigenvalues --- 0.00659 0.00886 0.02628 0.03635 0.04208 Eigenvalues --- 0.05127 0.07218 0.07904 0.08013 0.08149 Eigenvalues --- 0.08221 0.08303 0.08411 0.08890 0.09063 Eigenvalues --- 0.09132 0.09219 0.09536 0.10009 0.10056 Eigenvalues --- 0.10670 0.11734 0.12980 0.13529 0.16239 Eigenvalues --- 0.17433 0.17802 0.18324 0.18562 0.18760 Eigenvalues --- 0.18967 0.19571 0.19920 0.20044 0.20267 Eigenvalues --- 0.20691 0.21825 0.22067 0.22946 0.23256 Eigenvalues --- 0.24466 0.24781 0.26825 0.28411 0.29498 Eigenvalues --- 0.29976 0.30220 0.30413 0.30750 0.31266 Eigenvalues --- 0.31689 0.31789 0.32094 0.32500 0.32743 Eigenvalues --- 0.33210 0.33336 0.33449 0.33736 0.33912 Eigenvalues --- 0.34177 0.34223 0.34783 0.35124 0.35194 Eigenvalues --- 0.35681 0.36391 0.36549 0.37433 0.37619 Eigenvalues --- 0.38195 0.38394 0.38414 0.38427 0.38472 Eigenvalues --- 0.38513 0.38529 0.38575 0.38626 0.38644 Eigenvalues --- 0.38704 0.38880 0.39140 0.39291 0.39421 Eigenvalues --- 0.39617 0.39909 0.40222 0.40627 0.40821 Eigenvalues --- 0.41176 0.41257 0.41280 0.41309 0.41609 Eigenvalues --- 0.43443 0.44854 0.47091 0.47290 0.49142 Eigenvalues --- 0.51142 0.51789 0.54064 0.56293 0.58129 Eigenvalues --- 0.61625 0.68732 0.74263 0.78032 0.84003 Eigenvalues --- 1.15591 2.15668 3.50396 24.157751000.00000 RFO step: Lambda=-3.86257391D-07. Quartic linear search produced a step of 0.57893. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57091 0.00002 0.00001 0.00000 0.00002 2.57093 r2 2.54846 0.00001 -0.00002 -0.00001 -0.00002 2.54843 r3 2.54153 0.00001 0.00002 0.00001 0.00003 2.54156 r4 2.57547 -0.00002 -0.00001 -0.00001 -0.00002 2.57545 r5 2.66022 -0.00001 0.00001 -0.00001 -0.00001 2.66021 r6 2.81360 -0.00001 0.00006 -0.00003 0.00003 2.81363 r7 3.66330 0.00002 0.00006 0.00003 0.00009 3.66339 r8 3.55875 0.00000 -0.00001 0.00001 0.00000 3.55876 r9 3.54955 0.00000 0.00000 -0.00001 -0.00001 3.54954 r10 3.56105 0.00000 -0.00002 0.00000 -0.00003 3.56102 r11 3.68010 0.00000 0.00005 -0.00005 -0.00001 3.68009 r12 3.54935 0.00000 -0.00002 0.00000 -0.00002 3.54933 r13 3.56203 0.00001 0.00000 0.00001 0.00000 3.56203 r14 3.55532 -0.00002 -0.00001 0.00001 0.00001 3.55533 r15 2.82408 0.00001 0.00001 0.00000 0.00002 2.82410 r16 2.01711 0.00000 0.00001 0.00000 0.00001 2.01712 r17 2.02129 -0.00001 -0.00001 0.00000 -0.00001 2.02128 r18 2.01954 0.00000 0.00001 0.00000 0.00000 2.01955 r19 2.01992 0.00000 -0.00003 0.00001 -0.00003 2.01990 r20 2.06725 0.00000 0.00003 -0.00002 0.00001 2.06726 r21 2.05618 0.00000 0.00000 0.00000 0.00000 2.05618 r22 2.05628 0.00000 -0.00001 0.00001 0.00000 2.05628 r23 2.05610 0.00000 0.00001 -0.00001 0.00000 2.05610 r24 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 r25 2.05450 0.00000 0.00001 0.00000 0.00001 2.05451 r26 2.05373 0.00000 -0.00001 -0.00001 -0.00001 2.05372 r27 2.05779 0.00000 0.00001 0.00000 0.00001 2.05780 r28 2.05288 0.00000 -0.00002 0.00003 0.00001 2.05289 r29 2.05394 -0.00001 -0.00002 -0.00001 -0.00003 2.05391 r30 2.05709 0.00000 0.00000 0.00000 0.00001 2.05710 r31 2.05030 0.00000 -0.00003 -0.00001 -0.00004 2.05026 r32 2.05629 0.00000 0.00001 0.00000 0.00001 2.05630 r33 2.05642 0.00000 0.00001 0.00000 0.00001 2.05643 r34 2.05614 0.00000 0.00000 0.00000 0.00000 2.05614 r35 2.05467 -0.00001 -0.00001 0.00000 -0.00001 2.05466 r36 2.05597 0.00001 0.00001 0.00002 0.00003 2.05600 r37 2.05395 -0.00002 -0.00002 -0.00003 -0.00005 2.05390 r38 2.05676 0.00000 -0.00001 0.00001 0.00000 2.05676 r39 2.03657 0.00000 0.00000 -0.00001 0.00000 2.03657 r40 2.03964 -0.00001 0.00003 -0.00002 0.00002 2.03966 r41 2.03969 0.00000 -0.00005 0.00002 -0.00003 2.03967 a1 2.12141 0.00006 -0.00002 0.00001 -0.00001 2.12140 a2 2.08644 0.00007 -0.00001 -0.00001 -0.00002 2.08642 a3 2.11924 0.00002 0.00003 0.00000 0.00003 2.11927 a4 2.10336 0.00005 0.00002 0.00000 0.00002 2.10338 a5 2.13355 -0.00003 -0.00022 0.00001 -0.00021 2.13334 a6 1.97502 0.00001 -0.00013 0.00002 -0.00010 1.97492 a7 1.85394 -0.00001 -0.00011 0.00001 -0.00010 1.85384 a8 1.89910 -0.00001 -0.00008 0.00006 -0.00002 1.89908 a9 1.97556 0.00012 0.00040 -0.00008 0.00033 1.97589 a10 1.94402 -0.00017 -0.00023 0.00003 -0.00020 1.94382 a11 1.88300 -0.00002 0.00007 0.00001 0.00008 1.88308 a12 1.88359 0.00007 0.00011 0.00002 0.00013 1.88372 a13 1.94957 -0.00001 -0.00009 0.00006 -0.00002 1.94954 a14 2.08438 0.00006 0.00011 0.00002 0.00013 2.08451 a15 2.07609 0.00001 0.00000 0.00000 0.00001 2.07609 a16 2.12835 -0.00001 -0.00001 -0.00001 -0.00002 2.12832 a17 2.03868 0.00000 -0.00002 0.00001 -0.00001 2.03867 a18 2.07616 0.00000 -0.00003 0.00001 -0.00002 2.07614 a19 1.86634 0.00000 0.00002 0.00007 0.00010 1.86643 a20 1.92857 0.00001 0.00001 0.00003 0.00004 1.92861 a21 1.95645 -0.00001 0.00004 -0.00003 0.00001 1.95647 a22 1.95039 0.00000 -0.00005 0.00001 -0.00004 1.95035 a23 1.90646 0.00000 0.00001 0.00000 0.00001 1.90647 a24 1.96169 -0.00001 -0.00003 -0.00002 -0.00005 1.96164 a25 1.96729 0.00000 0.00000 0.00002 0.00002 1.96731 a26 1.89205 -0.00001 -0.00019 0.00000 -0.00019 1.89186 a27 1.98126 0.00001 0.00000 0.00000 0.00000 1.98126 a28 1.96474 0.00001 0.00024 -0.00003 0.00022 1.96495 a29 1.91048 0.00000 -0.00001 -0.00004 -0.00005 1.91044 a30 1.97571 0.00000 0.00011 0.00004 0.00014 1.97586 a31 1.95018 0.00001 -0.00010 0.00002 -0.00009 1.95009 a32 1.91329 0.00000 -0.00011 0.00001 -0.00010 1.91319 a33 1.95473 0.00000 0.00005 -0.00005 0.00000 1.95473 a34 1.96619 0.00002 0.00007 0.00005 0.00011 1.96631 a35 1.96487 -0.00002 -0.00005 -0.00006 -0.00011 1.96477 a36 1.96332 -0.00001 0.00009 -0.00013 -0.00004 1.96328 a37 1.91235 0.00002 -0.00003 0.00020 0.00017 1.91252 a38 1.89932 0.00000 0.00001 -0.00001 0.00000 1.89932 a39 1.90438 0.00000 0.00009 -0.00002 0.00006 1.90444 a40 1.90445 0.00001 -0.00009 0.00005 -0.00004 1.90441 d1 0.00130 0.00010 -0.00006 0.00001 -0.00005 0.00125 d2 0.00015 0.00004 0.00008 -0.00001 0.00006 0.00021 d3 -0.00635 0.00013 0.00007 -0.00009 -0.00002 -0.00637 d4 3.13336 0.00008 0.00010 0.00010 0.00020 3.13357 d6 5.24686 0.00001 -0.00001 0.00013 0.00012 5.24699 d7 3.17989 0.00004 0.00010 0.00010 0.00020 3.18009 d8 1.04790 0.00005 0.00011 0.00019 0.00030 1.04820 d10 2.59482 -0.00002 0.00121 -0.00029 0.00092 2.59574 d11 0.54141 0.00000 0.00121 -0.00022 0.00098 0.54240 d12 4.72647 0.00021 0.00116 0.00016 0.00131 4.72778 d13 3.14221 0.00001 0.00148 -0.00052 0.00096 3.14317 d14 3.14486 -0.00002 0.00005 -0.00002 0.00003 3.14489 d15 3.13767 0.00000 -0.00002 -0.00001 -0.00003 3.13764 d16 3.14418 0.00000 0.00003 -0.00001 0.00002 3.14420 d17 3.14685 -0.00001 -0.00012 0.00005 -0.00008 3.14678 d18 9.51879 0.00006 0.00001 0.00024 0.00025 9.51904 d19 3.17489 -0.00003 0.00199 -0.00131 0.00068 3.17556 d20 1.08939 -0.00002 0.00201 -0.00135 0.00067 1.09006 d21 5.25722 -0.00002 0.00201 -0.00130 0.00071 5.25793 d22 2.98924 0.00003 0.00090 0.00067 0.00156 2.99081 d23 0.91572 0.00003 0.00089 0.00066 0.00155 0.91726 d24 5.06463 0.00004 0.00091 0.00066 0.00157 5.06621 d25 2.97175 0.00000 0.00137 -0.00030 0.00106 2.97281 d26 0.90272 0.00001 0.00150 -0.00029 0.00120 0.90392 d27 5.02519 0.00000 0.00134 -0.00031 0.00103 5.02622 d28 3.25138 -0.00002 -0.00236 0.00056 -0.00180 3.24957 d29 1.16437 -0.00002 -0.00244 0.00057 -0.00187 1.16250 d30 5.31854 -0.00001 -0.00242 0.00053 -0.00189 5.31665 d31 3.02906 0.00001 -0.00002 0.00050 0.00048 3.02954 d32 0.95625 0.00002 0.00005 0.00052 0.00057 0.95682 d33 5.10958 0.00000 -0.00008 0.00052 0.00044 5.11002 d34 1.04011 0.00003 0.00024 0.00129 0.00153 1.04164 d35 -1.09257 0.00003 0.00024 0.00136 0.00160 -1.09097 d36 3.11376 0.00000 0.00020 0.00125 0.00145 3.11521 d37 -3.15737 0.00000 0.01475 -0.00412 0.01063 -3.14674 d38 1.03971 -0.00001 0.01425 -0.00398 0.01028 1.04999 d39 -1.07057 0.00001 0.01433 -0.00398 0.01034 -1.06023 d5 11.47294 -0.00004 -0.00018 0.00032 0.00014 11.47309 d9 7.59218 -0.00741 0.00000 0.00000 0.00000 7.59218 Item Value Threshold Converged? Maximum Force 0.000206 0.002500 YES RMS Force 0.000038 0.001667 YES Maximum Displacement 0.010629 0.010000 NO RMS Displacement 0.001735 0.006667 YES Predicted change in Energy=-3.026662D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.360477( 1) 3 3 N 2 1.348573( 2) 1 121.547( 42) 4 4 C 3 1.344937( 3) 2 119.543( 43) 1 0.072( 82) 0 5 5 C 4 1.362869( 4) 3 121.425( 44) 2 0.012( 83) 0 6 6 C 1 1.407725( 5) 2 120.515( 45) 3 -0.365( 84) 0 7 7 C 6 1.488909( 6) 1 122.232( 46) 2 179.540( 85) 0 8 8 Si 7 1.938584( 7) 6 113.154( 47) 1 657.359( 86) 0 9 9 C 8 1.883213( 8) 7 106.217( 48) 6 300.630( 87) 0 10 10 C 8 1.878335( 9) 7 108.809( 49) 6 182.206( 88) 0 11 11 C 8 1.884413( 10) 7 113.210( 50) 6 60.057( 89) 0 12 12 Si 7 1.947419( 11) 6 111.373( 51) 1 435.000( 90) 0 13 13 C 12 1.878226( 12) 7 107.893( 52) 6 148.725( 91) 0 14 14 C 12 1.884947( 13) 7 107.929( 53) 6 31.077( 92) 0 15 15 C 12 1.881399( 14) 7 111.701( 54) 6 270.882( 93) 0 16 16 C 3 1.494447( 15) 2 119.434( 55) 1 180.091( 94) 0 17 17 H 1 1.067416( 16) 2 118.951( 56) 3 180.189( 95) 0 18 18 H 2 1.069615( 17) 1 121.944( 57) 6 179.774( 96) 0 19 19 H 4 1.068697( 18) 3 116.807( 58) 2 180.150( 97) 0 20 20 H 5 1.068884( 19) 4 118.954( 59) 3 180.297( 98) 0 21 21 H 7 1.093946( 20) 6 106.939( 60) 1 545.401( 99) 0 22 22 H 9 1.088081( 21) 8 110.501( 61) 7 181.946(100) 0 23 23 H 9 1.088138( 22) 8 112.097( 62) 7 62.456(101) 0 24 24 H 9 1.088041( 23) 8 111.747( 63) 7 301.257(102) 0 25 25 H 10 1.088429( 24) 8 109.233( 64) 7 171.361(103) 0 26 26 H 10 1.087200( 25) 8 112.394( 65) 7 52.555(104) 0 27 27 H 10 1.086779( 26) 8 112.719( 66) 7 290.272(105) 0 28 28 H 11 1.088940( 27) 8 108.395( 67) 7 170.329(106) 0 29 29 H 11 1.086342( 28) 8 113.518( 68) 7 51.791(107) 0 30 30 H 11 1.086884( 29) 8 112.584( 69) 7 287.981(108) 0 31 31 H 13 1.088568( 30) 12 109.460( 70) 7 186.187(109) 0 32 32 H 13 1.084953( 31) 12 113.208( 71) 7 66.606(110) 0 33 33 H 13 1.088147( 32) 12 111.732( 72) 7 304.622(111) 0 34 34 H 14 1.088216( 33) 12 109.618( 73) 7 173.580(112) 0 35 35 H 14 1.088061( 34) 12 111.998( 74) 7 54.822(113) 0 36 36 H 14 1.087277( 35) 12 112.661( 75) 7 292.783(114) 0 37 37 H 15 1.087986( 36) 12 112.573( 76) 7 59.682(115) 0 38 38 H 15 1.086877( 37) 12 112.488( 77) 7 -62.508(116) 0 39 39 H 15 1.088390( 38) 12 109.579( 78) 7 178.489(117) 0 40 40 H 16 1.077709( 39) 3 108.823( 79) 2 -180.295(118) 0 41 41 H 16 1.079342( 40) 3 109.117( 80) 2 60.160(119) 0 42 42 H 16 1.079345( 41) 3 109.115( 81) 2 -60.747(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.360477 3 7 0 1.149268 0.000000 2.066048 4 6 0 2.326602 0.001461 1.415865 5 6 0 2.386412 0.003196 0.054311 6 6 0 1.212727 0.007729 -0.714788 7 6 0 1.257419 -0.002095 -2.202995 8 14 0 0.478104 -1.598774 -2.978491 9 6 0 1.466907 -3.050166 -2.298623 10 6 0 0.659178 -1.515313 -4.846214 11 6 0 -1.336678 -1.833290 -2.528404 12 14 0 0.791290 1.739783 -2.938539 13 6 0 1.738837 1.960050 -4.545203 14 6 0 1.350251 3.056460 -1.710960 15 6 0 -1.061329 1.901301 -3.223813 16 6 0 1.094156 -0.002056 3.559478 17 1 0 -0.934017 0.003080 -0.516702 18 1 0 -0.907636 -0.002201 1.926399 19 1 0 3.209628 -0.001092 2.017839 20 1 0 3.343492 -0.000531 -0.421607 21 1 0 2.309331 -0.091592 -2.489683 22 1 0 1.106834 -3.986894 -2.719109 23 1 0 1.384382 -3.130670 -1.216609 24 1 0 2.523102 -2.970199 -2.547406 25 1 0 0.365354 -2.470275 -5.277944 26 1 0 1.684194 -1.325414 -5.154894 27 1 0 0.027308 -0.753783 -5.295549 28 1 0 -1.739071 -2.643646 -3.134370 29 1 0 -1.949018 -0.958111 -2.726491 30 1 0 -1.475062 -2.123975 -1.490296 31 1 0 1.582727 2.968988 -4.922900 32 1 0 1.425372 1.272892 -5.324098 33 1 0 2.810162 1.834783 -4.401554 34 1 0 1.206565 4.044355 -2.144124 35 1 0 2.406610 2.964132 -1.467122 36 1 0 0.786611 3.028963 -0.781591 37 1 0 -1.636984 1.779536 -2.308659 38 1 0 -1.433977 1.184755 -3.951136 39 1 0 -1.285854 2.894207 -3.608936 40 1 0 2.100701 -0.006995 3.944574 41 1 0 0.574755 -0.887546 3.892807 42 1 0 0.582360 0.886841 3.895502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360477 0.000000 3 N 2.364186 1.348573 0.000000 4 C 2.723555 2.327262 1.344937 0.000000 5 C 2.387032 2.720486 2.361699 1.362869 0.000000 6 C 1.407725 2.403642 2.781571 2.404255 1.403236 7 C 2.536591 3.778814 4.270413 3.773501 2.523902 8 Si 3.414099 4.648796 5.334221 5.028724 3.925026 9 C 4.091332 4.984410 5.334301 4.883536 3.962929 10 C 5.120203 6.422904 7.093358 6.655414 5.413349 11 C 3.397130 4.502339 5.536233 5.687108 4.889223 12 Si 3.505424 4.704734 5.310451 4.933537 3.810158 13 C 5.246353 6.460837 6.920841 6.302054 5.040254 14 C 3.753999 4.538596 4.862935 4.479210 3.675899 15 C 3.890288 5.075144 6.040226 6.050958 5.122091 16 C 3.723851 2.456173 1.494447 2.472652 3.735793 17 H 1.067416 2.096711 3.318235 3.790310 3.369170 18 H 2.129512 1.069615 2.061641 3.274287 3.788865 19 H 3.791225 3.276254 2.060924 1.068697 2.129119 20 H 3.369969 3.788768 3.317084 2.100089 1.068884 21 H 3.397046 4.490560 4.702002 3.906695 2.546926 22 H 4.951157 5.810630 6.228552 5.873059 5.024938 23 H 3.632870 4.284738 4.542270 4.198564 3.527098 24 H 4.655900 5.519029 5.656277 4.957509 3.953315 25 H 5.838873 7.092558 7.787876 7.400207 6.215761 26 H 5.582667 6.858812 7.361038 6.734105 5.421636 27 H 5.348997 6.698628 7.484657 7.134439 5.895709 28 H 4.453931 5.496988 6.509663 6.650634 5.847484 29 H 3.485743 4.628170 5.786691 6.029994 5.239554 30 H 2.984638 3.848894 4.903669 5.236020 4.671366 31 H 5.962789 7.127464 7.605799 7.038431 5.849312 32 H 5.656674 6.952372 7.504049 6.917793 5.609189 33 H 5.535081 6.668166 6.924946 6.118601 4.836218 34 H 4.733907 5.485877 5.838292 5.502091 4.749329 35 H 4.090268 4.751123 4.780196 4.134663 3.329009 36 H 3.225563 3.792338 4.173151 4.045511 3.523260 37 H 3.343108 4.394204 5.483431 5.722207 4.992668 38 H 4.367082 5.627892 6.654570 6.659342 5.659952 39 H 4.801486 5.892785 6.819949 6.831284 5.938254 40 H 4.469078 3.330248 2.105737 2.538793 3.900754 41 H 4.033860 2.744226 2.110652 3.161414 4.337001 42 H 4.037395 2.748086 2.110633 3.158303 4.334764 6 7 8 9 10 6 C 0.000000 7 C 1.488909 0.000000 8 Si 2.871389 1.938584 0.000000 9 C 3.453095 3.056757 1.883213 0.000000 10 C 4.437877 3.103921 1.878335 3.081951 0.000000 11 C 3.630155 3.191944 1.884413 3.064911 3.075190 12 Si 2.850033 1.947419 3.353452 4.879505 3.775225 13 C 4.331331 3.093173 4.087697 5.497576 3.651632 14 C 3.210300 3.099270 4.902905 6.135946 5.586457 15 C 3.879710 3.168845 3.831522 5.636043 4.155187 16 C 4.275922 5.764785 6.758259 6.614171 8.551889 17 H 2.155869 2.765140 3.258899 4.273405 4.856795 18 H 3.387021 4.662548 5.341092 5.725326 7.114260 19 H 3.384515 4.650437 5.914146 5.564690 7.477492 20 H 2.150856 2.743182 4.159625 4.042899 5.392333 21 H 2.088697 1.093946 2.421553 3.082100 3.209863 22 H 4.470518 4.020904 2.483082 1.088081 3.291456 23 H 3.182898 3.282843 2.504451 1.088138 4.038481 24 H 3.734117 3.245029 2.499731 1.088041 3.297790 25 H 5.261268 4.042649 2.461649 3.228939 1.088429 26 H 4.659838 3.262977 2.503220 3.343691 1.087200 27 H 4.792545 3.412052 2.507186 4.040716 1.086779 28 H 4.647287 4.101732 2.455997 3.337968 3.155178 29 H 3.869939 3.386629 2.522871 4.028438 3.406815 30 H 3.517071 3.532247 2.511060 3.188481 4.023386 31 H 5.158891 4.041169 5.085800 6.567379 4.579059 32 H 4.784515 3.375661 3.826964 5.276747 2.930787 33 H 4.413861 3.258650 4.387814 5.485379 4.005945 34 H 4.282218 4.047198 5.750802 7.100978 6.205709 35 H 3.275924 3.265065 5.179138 6.143795 5.876836 36 H 3.051866 3.380734 5.132006 6.302380 6.098183 37 H 3.714913 3.400433 4.041689 5.741103 4.750534 38 H 4.343314 3.421728 3.514274 5.392632 3.531689 39 H 4.790694 4.102862 4.867842 6.680583 4.975728 40 H 4.743245 6.205138 7.286659 6.974245 9.034985 41 H 4.736925 6.197487 6.908684 6.618660 8.761946 42 H 4.735501 6.199804 7.310330 7.392539 9.066081 11 12 13 14 15 11 C 0.000000 12 Si 4.178913 0.000000 13 C 5.283532 1.878226 0.000000 14 C 5.638924 1.884947 3.063666 0.000000 15 C 3.808751 1.881399 3.096845 3.072268 0.000000 16 C 6.806224 6.734238 8.363691 6.098985 7.367627 17 H 2.753423 3.443562 5.215621 3.995905 3.308762 18 H 4.835518 5.439530 7.261948 5.261544 5.492871 19 H 6.685371 5.783139 7.005914 5.168158 7.023895 20 H 5.449917 3.984643 4.839715 3.870483 5.556237 21 H 4.040841 2.420714 2.959706 3.381786 3.983957 22 H 3.262687 5.739560 6.253015 7.119301 6.294958 23 H 3.287578 5.199819 6.092668 6.206942 5.943997 24 H 4.023782 5.033497 5.377139 6.196438 6.085818 25 H 3.295851 4.835166 4.695865 6.651180 5.036423 26 H 4.035103 3.886508 3.342003 5.583280 4.656035 27 H 3.268468 3.515257 3.295033 5.396055 3.539306 28 H 1.088940 5.065129 5.939724 6.637862 4.596073 29 H 1.086342 3.851348 5.042188 5.294644 3.035055 30 H 1.086884 4.707695 6.028339 5.904913 4.402171 31 H 6.108880 2.464753 1.088568 3.221530 3.319319 32 H 5.009311 2.512158 1.084953 4.030077 3.315082 33 H 5.844633 2.495052 1.088147 3.295926 4.047213 34 H 6.415799 2.472772 3.223790 1.088216 3.301780 35 H 6.176875 2.504667 3.305856 1.088061 4.030158 36 H 5.585805 2.512853 4.026671 1.087277 3.263579 37 H 3.631939 2.508952 4.053502 3.303234 1.087986 38 H 3.337998 2.507034 3.319751 4.034054 1.086877 39 H 4.849676 2.469140 3.301212 3.252336 1.088390 40 H 7.553170 7.221013 8.722186 6.475569 8.063858 41 H 6.766089 7.322365 8.981309 6.896288 7.816695 42 H 7.235218 6.890230 8.586892 6.060472 7.376685 16 17 18 19 20 16 C 0.000000 17 H 4.552884 0.000000 18 H 2.583432 2.443249 0.000000 19 H 2.617608 4.857335 4.118280 0.000000 20 H 4.572587 4.278567 4.856462 2.443116 0.000000 21 H 6.170658 3.797489 5.464307 4.597443 2.314027 22 H 7.436380 4.993552 6.443339 6.538122 5.115881 23 H 5.716945 3.960458 4.991910 4.856690 3.777288 24 H 6.938717 4.991574 6.371335 5.488933 3.743126 25 H 9.204525 5.520442 7.721040 8.210677 6.209103 26 H 8.834008 5.489331 7.655925 7.451771 5.187735 27 H 8.950684 4.932987 7.320896 8.011202 5.943044 28 H 7.733871 3.808603 5.768873 7.616953 6.338579 29 H 7.048997 2.614820 4.862883 7.073626 5.851505 30 H 6.050094 2.401037 4.061737 6.225751 5.373042 31 H 9.000919 5.877516 7.870373 7.722826 5.672740 32 H 8.980708 5.503653 7.722596 7.662287 5.416199 33 H 8.348454 5.697902 7.565681 6.688694 4.415065 34 H 6.994080 4.854122 6.116668 6.140020 4.888214 35 H 5.982266 4.564089 5.594582 4.645680 3.280256 36 H 5.303446 3.490944 4.403594 4.784251 3.980586 37 H 6.713288 2.619365 4.652124 6.736385 5.615581 38 H 8.013070 3.666286 6.019245 7.654930 6.056954 39 H 8.089434 4.247860 6.258766 7.762262 6.322137 40 H 1.077709 5.395608 3.622588 2.223074 4.539615 41 H 1.079342 4.744826 2.616884 3.353187 5.202583 42 H 1.079345 4.748470 2.624471 3.349116 5.200837 21 22 23 24 25 21 H 0.000000 22 H 4.083137 0.000000 23 H 3.422315 1.751473 0.000000 24 H 2.887111 1.751846 1.758822 0.000000 25 H 4.148684 3.065544 4.238984 3.515912 0.000000 26 H 3.002742 3.653747 4.342686 3.195008 1.750768 27 H 3.676820 4.272753 4.912127 4.323630 1.749551 28 H 4.828888 3.174260 3.697426 4.314774 3.008916 29 H 4.352065 4.302536 4.255739 4.907181 3.762031 30 H 4.410328 3.412717 3.043807 4.221243 4.225321 31 H 3.976889 7.312145 7.140151 6.465386 5.585127 32 H 3.267584 5.878161 6.022002 5.188338 3.890639 33 H 2.759892 6.294749 6.068974 5.158306 5.027790 34 H 4.294364 8.052423 7.236912 7.148418 7.277972 35 H 3.223747 7.181479 6.185007 6.032982 6.944197 36 H 3.869640 7.285517 6.203841 6.490258 7.115916 37 H 4.371189 6.399118 5.867823 6.318488 5.557599 38 H 4.216308 5.892330 5.834696 5.906993 4.284537 39 H 4.805525 7.339366 7.010886 7.072923 5.855744 40 H 6.438194 7.825090 6.075217 7.148763 9.702269 41 H 6.661717 7.321646 5.638549 7.043426 9.308682 42 H 6.686580 8.232948 6.551130 7.755920 9.770846 26 27 28 29 30 26 H 0.000000 27 H 1.758357 0.000000 28 H 4.187959 3.370812 0.000000 29 H 4.385463 3.247718 1.746847 0.000000 30 H 4.903864 4.314451 1.744344 1.764101 0.000000 31 H 4.301861 4.051817 6.762755 5.720100 6.860840 32 H 2.616642 2.462278 5.490709 4.807436 5.886363 33 H 3.438338 3.904379 6.508272 5.766792 6.519995 34 H 6.174730 5.860397 7.374736 5.943191 6.757730 35 H 5.702785 5.843015 7.170325 5.995123 6.399746 36 H 6.236347 5.938141 6.640266 5.211819 5.671878 37 H 5.363953 4.255476 4.500751 2.786872 3.991658 38 H 4.180069 2.775019 3.926429 2.521288 4.123726 39 H 5.386685 4.228107 5.576597 4.007349 5.450374 40 H 9.203914 9.499290 8.473914 7.861803 6.841454 41 H 9.125978 9.205622 7.603873 7.084456 5.891376 42 H 9.381779 9.352814 8.201979 7.325470 6.504215 31 32 33 34 35 31 H 0.000000 32 H 1.749989 0.000000 33 H 1.750662 1.756260 0.000000 34 H 3.003249 4.223874 3.542559 0.000000 35 H 3.552634 4.324278 3.170043 1.750806 0.000000 36 H 4.217562 4.911839 4.315664 1.750394 1.760270 37 H 4.314579 4.327537 4.915320 3.638991 4.296755 38 H 3.637075 3.173117 4.317190 4.291278 4.907811 39 H 3.156082 3.594605 4.304413 3.111378 4.269256 40 H 9.367863 9.380962 8.576324 7.367847 6.181232 41 H 9.674996 9.504861 9.011357 7.820957 6.849814 42 H 9.115935 9.266106 8.643080 6.843728 6.033304 36 37 38 39 40 36 H 0.000000 37 H 3.125191 0.000000 38 H 4.286971 1.758608 0.000000 39 H 3.508155 1.748285 1.749647 0.000000 40 H 5.768926 7.500994 8.732493 8.771615 0.000000 41 H 6.101961 7.103753 8.358042 8.604630 1.762544 42 H 5.148359 6.649361 8.107039 7.989764 1.762587 41 42 41 H 0.000000 42 H 1.774405 0.000000 Interatomic angles: C1-C2-N3=121.547 C2-N3-C4=119.5432 N3-C4-C5=121.425 C2-C1-C6=120.5148 C1-C6-C7=122.2317 C6-C7-Si8=113.1545 C7-Si8-C9=106.2172 C7-Si8-C10=108.8095 C9-Si8-C10=110.0356 C7-Si8-C11=113.21 C9-Si8-C11=108.8758 C10-Si8-C11=109.6253 C6-C7-Si12=111.3729 Si8-C7-Si12=119.3002 C7-Si12-C13=107.8927 C7-Si12-C14=107.9289 C13-Si12-C14=109.0003 C7-Si12-C15=111.7005 C13-Si12-C15=110.916 C14-Si12-C15=109.3164 C2-N3-C16=119.4336 C4-N3-C16=121.0232 C2-C1-H17=118.9514 C6-C1-H17=120.5314 C1-C2-H18=121.944 N3-C2-H18=116.5089 N3-C4-H19=116.8071 C5-C4-H19=121.7677 C4-C5-H20=118.9541 C6-C7-H21=106.9386 Si8-C7-H21=102.3767 Si12-C7-H21=101.7916 Si8-C9-H22=110.5011 Si8-C9-H23=112.0973 H22-C9-H23=107.1865 Si8-C9-H24=111.7466 H22-C9-H24=107.2265 H23-C9-H24=107.8438 Si8-C10-H25=109.2327 Si8-C10-H26=112.3936 H25-C10-H26=107.1661 Si8-C10-H27=112.7186 H25-C10-H27=107.0882 H26-C10-H27=107.9615 Si8-C11-H28=108.3954 Si8-C11-H29=113.5176 H28-C11-H29=106.8434 Si8-C11-H30=112.5835 H28-C11-H30=106.5842 H29-C11-H30=108.5332 Si12-C13-H31=109.4599 Si12-C13-H32=113.2083 H31-C13-H32=107.2475 Si12-C13-H33=111.732 H31-C13-H33=107.0792 H32-C13-H33=107.8373 Si12-C14-H34=109.6176 Si12-C14-H35=111.998 H34-C14-H35=107.1232 Si12-C14-H36=112.6611 H34-C14-H36=107.1426 H35-C14-H36=108.0345 Si12-C15-H37=112.5729 Si12-C15-H38=112.4877 H37-C15-H38=107.92 Si12-C15-H39=109.5791 H37-C15-H39=106.8931 H38-C15-H39=107.0925 N3-C16-H40=108.8232 N3-C16-H41=109.1166 H40-C16-H41=109.5927 N3-C16-H42=109.1149 H40-C16-H42=109.5964 H41-C16-H42=110.5677 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.400851 -0.147578 0.950541 2 6 0 2.752343 -0.154869 1.106463 3 7 0 3.584795 -0.025541 0.053398 4 6 0 3.073646 0.115753 -1.182571 5 6 0 1.727915 0.131701 -1.397427 6 6 0 0.829524 0.004388 -0.327028 7 6 0 -0.643661 0.007781 -0.542820 8 14 0 -1.490481 -1.664234 -0.047471 9 6 0 -0.690337 -2.994957 -1.113040 10 6 0 -3.325811 -1.550355 -0.430531 11 6 0 -1.249204 -2.109770 1.767548 12 14 0 -1.441611 1.687866 0.034270 13 6 0 -2.930973 2.025003 -1.059291 14 6 0 -0.168679 3.053823 -0.224242 15 6 0 -1.938334 1.635252 1.848150 16 6 0 5.062071 -0.041969 0.278696 17 1 0 0.780633 -0.249929 1.813230 18 1 0 3.210662 -0.265210 2.066591 19 1 0 3.772732 0.212265 -1.985115 20 1 0 1.364713 0.241398 -2.396709 21 1 0 -0.807345 0.042257 -1.623902 22 1 0 -1.141777 -3.964818 -0.914313 23 1 0 0.375729 -3.090275 -0.916920 24 1 0 -0.817229 -2.791868 -2.174401 25 1 0 -3.780694 -2.530594 -0.300568 26 1 0 -3.516652 -1.241365 -1.455279 27 1 0 -3.850582 -0.864737 0.229494 28 1 0 -1.890752 -2.958019 2.001389 29 1 0 -1.523059 -1.310353 2.450245 30 1 0 -0.231469 -2.420085 1.989438 31 1 0 -3.332101 3.011079 -0.831848 32 1 0 -3.735113 1.310347 -0.918760 33 1 0 -2.664653 2.023892 -2.114343 34 1 0 -0.623318 4.020736 -0.017849 35 1 0 0.195193 3.083159 -1.249236 36 1 0 0.690261 2.956250 0.435208 37 1 0 -1.094137 1.442731 2.506923 38 1 0 -2.697781 0.884276 2.049586 39 1 0 -2.354541 2.597520 2.140389 40 1 0 5.559868 0.067640 -0.670851 41 1 0 5.340823 -0.983431 0.726944 42 1 0 5.330199 0.779856 0.924991 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5554080 0.3057635 0.2447521 Standard basis: 3-21G* (6D, 7F) There are 216 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 216 basis functions, 354 primitive gaussians, 216 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1426.4499910917 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 216 RedAO= T NBF= 216 NBsUse= 216 1.00D-06 NBFU= 216 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -1133.68024407 A.U. after 7 cycles Convg = 0.6564D-08 -V/T = 2.0050 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000039573 0.003338770 -0.000021586 2 6 0.000001768 -0.000006128 -0.000000294 3 7 0.000001760 0.000009630 0.000000322 4 6 0.000001455 0.000000022 -0.000000881 5 6 0.000000348 0.000012814 -0.000002653 6 6 -0.001000521 -0.005297822 -0.000000464 7 6 0.003059971 0.002549544 0.000044561 8 14 0.000038476 -0.000019251 -0.000002206 9 6 -0.000004388 -0.000001227 0.000001264 10 6 -0.000001124 -0.000001937 0.000000240 11 6 -0.000006836 0.000003849 -0.000012116 12 14 -0.002074789 -0.000559268 -0.000025257 13 6 -0.000003605 0.000000042 -0.000000519 14 6 -0.000000939 0.000000033 0.000007760 15 6 0.000004910 -0.000001827 0.000006338 16 6 -0.000001279 -0.000004361 -0.000000032 17 1 0.000005136 -0.000008571 0.000003031 18 1 0.000000120 0.000000069 0.000000355 19 1 -0.000000085 0.000000054 -0.000000300 20 1 0.000005663 0.000009426 -0.000009168 21 1 -0.000000843 -0.000011587 0.000000908 22 1 -0.000008198 -0.000002083 0.000010715 23 1 0.000005910 0.000012555 0.000004676 24 1 -0.000002017 -0.000007310 -0.000011048 25 1 -0.000009703 0.000003490 -0.000000972 26 1 0.000003137 -0.000009241 -0.000000527 27 1 0.000010583 0.000005987 0.000000675 28 1 0.000001535 -0.000000616 -0.000000904 29 1 0.000001349 -0.000011020 0.000002637 30 1 -0.000000708 -0.000003392 -0.000001836 31 1 -0.000004836 -0.000002887 -0.000001794 32 1 0.000004145 -0.000007036 -0.000000408 33 1 -0.000000487 0.000004484 0.000001447 34 1 -0.000004075 -0.000000736 -0.000000081 35 1 0.000002356 0.000006957 -0.000002937 36 1 0.000006792 0.000001741 -0.000001733 37 1 0.000010007 0.000001718 0.000010993 38 1 -0.000007850 -0.000002155 0.000007894 39 1 0.000006215 -0.000002950 -0.000006345 40 1 0.000000237 -0.000001538 -0.000000160 41 1 -0.000001480 0.000001077 0.000000270 42 1 0.000001463 0.000000684 0.000000136 ------------------------------------------------------------------- Cartesian Forces: Max 0.005297822 RMS 0.000694113 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000012( 1) 3 N 2 0.000000( 2) 1 -0.000053( 42) 4 C 3 0.000013( 3) 2 -0.000018( 43) 1 0.000116( 82) 0 5 C 4 0.000012( 4) 3 0.000003( 44) 2 0.000048( 83) 0 6 C 1 -0.000013( 5) 2 -0.000080( 45) 3 0.000136( 84) 0 7 C 6 -0.000013( 6) 1 0.000076( 46) 2 0.000066( 85) 0 8 Si 7 0.000017( 7) 6 -0.000016( 47) 1 -0.000070( 86) 0 9 C 8 -0.000004( 8) 7 -0.000005( 48) 6 0.000025( 87) 0 10 C 8 0.000001( 9) 7 0.000000( 49) 6 0.000035( 88) 0 11 C 8 0.000003( 10) 7 0.000072( 50) 6 0.000010( 89) 0 12 Si 7 -0.000007( 11) 6 -0.000160( 51) 1 -0.007360( 90) 0 13 C 12 -0.000002( 12) 7 -0.000011( 52) 6 0.000009( 91) 0 14 C 12 0.000009( 13) 7 0.000023( 53) 6 0.000021( 92) 0 15 C 12 -0.000016( 14) 7 -0.000034( 54) 6 0.000096( 93) 0 16 C 3 0.000000( 15) 2 -0.000002( 55) 1 0.000005( 94) 0 17 H 1 -0.000006( 16) 2 0.000000( 56) 3 -0.000015( 95) 0 18 H 2 0.000000( 17) 1 0.000001( 57) 6 0.000000( 96) 0 19 H 4 0.000000( 18) 3 0.000000( 58) 2 0.000000( 97) 0 20 H 5 0.000009( 19) 4 0.000012( 59) 3 -0.000017( 98) 0 21 H 7 0.000000( 20) 6 -0.000002( 60) 1 0.000023( 99) 0 22 H 9 0.000000( 21) 8 0.000002( 61) 7 -0.000026( 100) 0 23 H 9 0.000003( 22) 8 -0.000014( 62) 7 -0.000024( 101) 0 24 H 9 0.000000( 23) 8 0.000001( 63) 7 -0.000026( 102) 0 25 H 10 0.000000( 24) 8 0.000000( 64) 7 0.000020( 103) 0 26 H 10 0.000001( 25) 8 0.000000( 65) 7 0.000018( 104) 0 27 H 10 -0.000002( 26) 8 0.000003( 66) 7 0.000022( 105) 0 28 H 11 0.000000( 27) 8 -0.000004( 67) 7 0.000000( 106) 0 29 H 11 -0.000010( 28) 8 0.000011( 68) 7 0.000002( 107) 0 30 H 11 -0.000001( 29) 8 0.000002( 69) 7 -0.000007( 108) 0 31 H 13 -0.000001( 30) 12 -0.000002( 70) 7 -0.000011( 109) 0 32 H 13 0.000004( 31) 12 0.000000( 71) 7 -0.000014( 110) 0 33 H 13 -0.000001( 32) 12 -0.000001( 72) 7 -0.000009( 111) 0 34 H 14 0.000000( 33) 12 -0.000004( 73) 7 0.000007( 112) 0 35 H 14 0.000001( 34) 12 0.000007( 74) 7 0.000013( 113) 0 36 H 14 -0.000005( 35) 12 0.000009( 75) 7 0.000005( 114) 0 37 H 15 0.000004( 36) 12 -0.000029( 76) 7 0.000008( 115) 0 38 H 15 -0.000001( 37) 12 0.000015( 77) 7 0.000016( 116) 0 39 H 15 -0.000002( 38) 12 -0.000011( 78) 7 0.000015( 117) 0 40 H 16 0.000000( 39) 3 0.000000( 79) 2 -0.000003( 118) 0 41 H 16 0.000000( 40) 3 0.000001( 80) 2 -0.000003( 119) 0 42 H 16 0.000000( 41) 3 0.000000( 81) 2 -0.000003( 120) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.007360337 RMS 0.000672599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 16 out of a maximum of 130 on scan point 25 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 3 4 5 6 7 8 10 9 11 12 13 14 15 16 Trust test= 1.69D+00 RLast= 1.90D-02 DXMaxT set to 1.83D-01 Eigenvalues --- 0.00020 0.00284 0.00471 0.00533 0.00593 Eigenvalues --- 0.00648 0.00875 0.02620 0.03635 0.04208 Eigenvalues --- 0.05103 0.07196 0.07904 0.08015 0.08150 Eigenvalues --- 0.08222 0.08302 0.08411 0.08890 0.09069 Eigenvalues --- 0.09129 0.09213 0.09535 0.10004 0.10043 Eigenvalues --- 0.10662 0.11734 0.12976 0.13526 0.16235 Eigenvalues --- 0.17433 0.17802 0.18324 0.18562 0.18761 Eigenvalues --- 0.18969 0.19572 0.19915 0.20044 0.20267 Eigenvalues --- 0.20691 0.21825 0.22064 0.22939 0.23256 Eigenvalues --- 0.24470 0.24811 0.26825 0.28410 0.29499 Eigenvalues --- 0.29975 0.30220 0.30412 0.30750 0.31267 Eigenvalues --- 0.31689 0.31790 0.32093 0.32500 0.32744 Eigenvalues --- 0.33211 0.33337 0.33447 0.33735 0.33913 Eigenvalues --- 0.34179 0.34225 0.34784 0.35124 0.35193 Eigenvalues --- 0.35681 0.36391 0.36544 0.37433 0.37619 Eigenvalues --- 0.38195 0.38394 0.38414 0.38427 0.38473 Eigenvalues --- 0.38513 0.38529 0.38575 0.38626 0.38644 Eigenvalues --- 0.38703 0.38880 0.39139 0.39291 0.39421 Eigenvalues --- 0.39619 0.39908 0.40222 0.40627 0.40820 Eigenvalues --- 0.41176 0.41258 0.41279 0.41309 0.41609 Eigenvalues --- 0.43441 0.44854 0.47093 0.47291 0.49142 Eigenvalues --- 0.51135 0.51789 0.54065 0.56293 0.58116 Eigenvalues --- 0.61625 0.68727 0.74258 0.78031 0.84003 Eigenvalues --- 1.15595 2.15662 3.50396 24.157741000.00000 RFO step: Lambda=-2.59089402D-07. Quartic linear search produced a step of 0.64341. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) r1 2.57093 -0.00001 0.00001 -0.00001 0.00000 2.57093 r2 2.54843 0.00000 -0.00002 0.00002 0.00001 2.54844 r3 2.54156 0.00001 0.00002 -0.00003 -0.00001 2.54156 r4 2.57545 0.00001 -0.00001 0.00002 0.00001 2.57545 r5 2.66021 -0.00001 0.00000 0.00001 0.00001 2.66022 r6 2.81363 -0.00001 0.00002 0.00002 0.00004 2.81367 r7 3.66339 0.00002 0.00006 0.00001 0.00007 3.66346 r8 3.55876 0.00000 0.00000 -0.00002 -0.00002 3.55874 r9 3.54954 0.00000 0.00000 -0.00001 -0.00002 3.54952 r10 3.56102 0.00000 -0.00002 0.00003 0.00001 3.56104 r11 3.68009 -0.00001 -0.00001 0.00004 0.00003 3.68012 r12 3.54933 0.00000 -0.00001 0.00000 -0.00001 3.54932 r13 3.56203 0.00001 0.00000 0.00000 0.00000 3.56204 r14 3.55533 -0.00002 0.00000 -0.00004 -0.00003 3.55530 r15 2.82410 0.00000 0.00001 -0.00001 0.00000 2.82410 r16 2.01712 -0.00001 0.00001 -0.00001 0.00000 2.01712 r17 2.02128 0.00000 -0.00001 0.00001 0.00000 2.02128 r18 2.01955 0.00000 0.00000 0.00000 0.00000 2.01954 r19 2.01990 0.00001 -0.00002 0.00001 -0.00001 2.01989 r20 2.06726 0.00000 0.00001 0.00002 0.00003 2.06729 r21 2.05618 0.00000 0.00000 0.00000 0.00000 2.05618 r22 2.05628 0.00000 0.00000 0.00000 0.00000 2.05628 r23 2.05610 0.00000 0.00000 0.00000 0.00000 2.05610 r24 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 r25 2.05451 0.00000 0.00001 0.00000 0.00001 2.05452 r26 2.05372 0.00000 -0.00001 0.00000 -0.00001 2.05371 r27 2.05780 0.00000 0.00001 0.00000 0.00001 2.05781 r28 2.05289 -0.00001 0.00001 -0.00003 -0.00003 2.05286 r29 2.05391 0.00000 -0.00002 0.00002 0.00000 2.05391 r30 2.05710 0.00000 0.00000 0.00000 0.00000 2.05710 r31 2.05026 0.00000 -0.00002 0.00002 -0.00001 2.05026 r32 2.05630 0.00000 0.00001 -0.00001 0.00000 2.05630 r33 2.05643 0.00000 0.00001 0.00000 0.00001 2.05644 r34 2.05614 0.00000 0.00000 0.00000 0.00000 2.05614 r35 2.05466 -0.00001 -0.00001 0.00000 -0.00001 2.05465 r36 2.05600 0.00000 0.00002 -0.00001 0.00000 2.05600 r37 2.05390 0.00000 -0.00003 0.00002 -0.00001 2.05389 r38 2.05676 0.00000 0.00000 -0.00001 -0.00001 2.05675 r39 2.03657 0.00000 0.00000 0.00000 0.00000 2.03657 r40 2.03966 0.00000 0.00001 0.00001 0.00002 2.03968 r41 2.03967 0.00000 -0.00002 0.00000 -0.00002 2.03965 a1 2.12140 -0.00005 -0.00001 0.00000 0.00000 2.12139 a2 2.08642 -0.00002 -0.00001 0.00001 0.00000 2.08643 a3 2.11927 0.00000 0.00002 -0.00001 0.00001 2.11927 a4 2.10338 -0.00008 0.00002 -0.00003 -0.00001 2.10337 a5 2.13334 0.00008 -0.00013 0.00008 -0.00005 2.13329 a6 1.97492 -0.00002 -0.00007 -0.00001 -0.00008 1.97484 a7 1.85384 0.00000 -0.00007 0.00006 0.00000 1.85384 a8 1.89908 0.00000 -0.00001 0.00002 0.00001 1.89909 a9 1.97589 0.00007 0.00021 -0.00002 0.00019 1.97608 a10 1.94382 -0.00016 -0.00013 -0.00013 -0.00025 1.94357 a11 1.88308 -0.00001 0.00005 0.00003 0.00009 1.88317 a12 1.88372 0.00002 0.00008 -0.00005 0.00003 1.88374 a13 1.94954 -0.00003 -0.00002 -0.00003 -0.00004 1.94950 a14 2.08451 0.00000 0.00009 -0.00010 -0.00001 2.08450 a15 2.07609 0.00000 0.00000 0.00001 0.00001 2.07611 a16 2.12832 0.00000 -0.00001 0.00002 0.00001 2.12833 a17 2.03867 0.00000 -0.00001 0.00001 0.00000 2.03867 a18 2.07614 0.00001 -0.00002 0.00001 0.00000 2.07614 a19 1.86643 0.00000 0.00006 -0.00010 -0.00004 1.86640 a20 1.92861 0.00000 0.00003 -0.00006 -0.00004 1.92857 a21 1.95647 -0.00001 0.00001 0.00003 0.00004 1.95651 a22 1.95035 0.00000 -0.00003 0.00002 -0.00001 1.95034 a23 1.90647 0.00000 0.00001 -0.00001 0.00000 1.90647 a24 1.96164 0.00000 -0.00003 0.00003 0.00000 1.96164 a25 1.96731 0.00000 0.00001 -0.00001 0.00000 1.96731 a26 1.89186 0.00000 -0.00012 0.00001 -0.00011 1.89175 a27 1.98126 0.00001 0.00000 0.00008 0.00008 1.98134 a28 1.96495 0.00000 0.00014 -0.00007 0.00007 1.96502 a29 1.91044 0.00000 -0.00003 0.00001 -0.00002 1.91041 a30 1.97586 0.00000 0.00009 -0.00002 0.00008 1.97593 a31 1.95009 0.00000 -0.00005 0.00000 -0.00006 1.95003 a32 1.91319 0.00000 -0.00006 -0.00004 -0.00010 1.91308 a33 1.95473 0.00001 0.00000 0.00003 0.00003 1.95476 a34 1.96631 0.00001 0.00007 0.00001 0.00008 1.96639 a35 1.96477 -0.00003 -0.00007 -0.00005 -0.00012 1.96465 a36 1.96328 0.00002 -0.00003 0.00031 0.00028 1.96357 a37 1.91252 -0.00001 0.00011 -0.00030 -0.00019 1.91232 a38 1.89932 0.00000 0.00000 -0.00001 -0.00001 1.89931 a39 1.90444 0.00000 0.00004 0.00001 0.00005 1.90449 a40 1.90441 0.00000 -0.00003 -0.00001 -0.00003 1.90438 d1 0.00125 0.00012 -0.00003 0.00003 -0.00001 0.00124 d2 0.00021 0.00005 0.00004 -0.00004 0.00000 0.00021 d3 -0.00637 0.00014 -0.00002 0.00012 0.00010 -0.00627 d4 3.13357 0.00007 0.00013 0.00008 0.00021 3.13378 d6 5.24699 0.00002 0.00008 0.00001 0.00009 5.24708 d7 3.18009 0.00003 0.00013 -0.00008 0.00004 3.18014 d8 1.04820 0.00001 0.00019 -0.00014 0.00005 1.04825 d10 2.59574 0.00001 0.00059 0.00053 0.00113 2.59687 d11 0.54240 0.00002 0.00063 0.00050 0.00114 0.54353 d12 4.72778 0.00010 0.00085 0.00028 0.00113 4.72891 d13 3.14317 0.00000 0.00062 0.00002 0.00063 3.14381 d14 3.14489 -0.00002 0.00002 -0.00005 -0.00003 3.14486 d15 3.13764 0.00000 -0.00002 0.00006 0.00004 3.13768 d16 3.14420 0.00000 0.00001 -0.00006 -0.00004 3.14416 d17 3.14678 -0.00002 -0.00005 -0.00008 -0.00013 3.14665 d18 9.51904 0.00002 0.00016 -0.00028 -0.00012 9.51892 d19 3.17556 -0.00003 0.00043 -0.00138 -0.00095 3.17461 d20 1.09006 -0.00002 0.00043 -0.00132 -0.00089 1.08917 d21 5.25793 -0.00003 0.00046 -0.00139 -0.00094 5.25699 d22 2.99081 0.00002 0.00101 -0.00005 0.00095 2.99176 d23 0.91726 0.00002 0.00100 -0.00006 0.00094 0.91820 d24 5.06621 0.00002 0.00101 -0.00007 0.00095 5.06715 d25 2.97281 0.00000 0.00068 -0.00031 0.00037 2.97318 d26 0.90392 0.00000 0.00077 -0.00038 0.00039 0.90432 d27 5.02622 -0.00001 0.00066 -0.00035 0.00031 5.02653 d28 3.24957 -0.00001 -0.00116 0.00039 -0.00077 3.24880 d29 1.16250 -0.00001 -0.00121 0.00039 -0.00082 1.16168 d30 5.31665 -0.00001 -0.00121 0.00040 -0.00082 5.31583 d31 3.02954 0.00001 0.00031 0.00043 0.00073 3.03027 d32 0.95682 0.00001 0.00037 0.00044 0.00081 0.95763 d33 5.11002 0.00001 0.00029 0.00040 0.00069 5.11071 d34 1.04164 0.00001 0.00099 -0.00040 0.00059 1.04223 d35 -1.09097 0.00002 0.00103 -0.00055 0.00048 -1.09049 d36 3.11521 0.00001 0.00093 -0.00050 0.00044 3.11565 d37 -3.14674 0.00000 0.00684 0.00047 0.00731 -3.13943 d38 1.04999 0.00000 0.00661 0.00049 0.00711 1.05710 d39 -1.06023 0.00000 0.00665 0.00045 0.00710 -1.05313 d5 11.47309 -0.00007 0.00009 -0.00042 -0.00033 11.47275 d9 7.59218 -0.00736 0.00000 0.00000 0.00000 7.59218 Item Value Threshold Converged? Maximum Force 0.000160 0.002500 YES RMS Force 0.000031 0.001667 YES Maximum Displacement 0.007311 0.010000 YES RMS Displacement 0.001187 0.006667 YES Predicted change in Energy=-1.765925D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! r1 1.3605 -DE/DX = 0.0 ! ! r2 1.3486 -DE/DX = 0.0 ! ! r3 1.3449 -DE/DX = 0.0 ! ! r4 1.3629 -DE/DX = 0.0 ! ! r5 1.4077 -DE/DX = 0.0 ! ! r6 1.4889 -DE/DX = 0.0 ! ! r7 1.9386 -DE/DX = 0.0 ! ! r8 1.8832 -DE/DX = 0.0 ! ! r9 1.8783 -DE/DX = 0.0 ! ! r10 1.8844 -DE/DX = 0.0 ! ! r11 1.9474 -DE/DX = 0.0 ! ! r12 1.8782 -DE/DX = 0.0 ! ! r13 1.8849 -DE/DX = 0.0 ! ! r14 1.8814 -DE/DX = 0.0 ! ! r15 1.4944 -DE/DX = 0.0 ! ! r16 1.0674 -DE/DX = 0.0 ! ! r17 1.0696 -DE/DX = 0.0 ! ! r18 1.0687 -DE/DX = 0.0 ! ! r19 1.0689 -DE/DX = 0.0 ! ! r20 1.0939 -DE/DX = 0.0 ! ! r21 1.0881 -DE/DX = 0.0 ! ! r22 1.0881 -DE/DX = 0.0 ! ! r23 1.088 -DE/DX = 0.0 ! ! r24 1.0884 -DE/DX = 0.0 ! ! r25 1.0872 -DE/DX = 0.0 ! ! r26 1.0868 -DE/DX = 0.0 ! ! r27 1.0889 -DE/DX = 0.0 ! ! r28 1.0863 -DE/DX = 0.0 ! ! r29 1.0869 -DE/DX = 0.0 ! ! r30 1.0886 -DE/DX = 0.0 ! ! r31 1.085 -DE/DX = 0.0 ! ! r32 1.0881 -DE/DX = 0.0 ! ! r33 1.0882 -DE/DX = 0.0 ! ! r34 1.0881 -DE/DX = 0.0 ! ! r35 1.0873 -DE/DX = 0.0 ! ! r36 1.088 -DE/DX = 0.0 ! ! r37 1.0869 -DE/DX = 0.0 ! ! r38 1.0884 -DE/DX = 0.0 ! ! r39 1.0777 -DE/DX = 0.0 ! ! r40 1.0793 -DE/DX = 0.0 ! ! r41 1.0793 -DE/DX = 0.0 ! ! a1 121.547 -DE/DX = -0.0001 ! ! a2 119.5432 -DE/DX = 0.0 ! ! a3 121.425 -DE/DX = 0.0 ! ! a4 120.5148 -DE/DX = -0.0001 ! ! a5 122.2317 -DE/DX = 0.0001 ! ! a6 113.1545 -DE/DX = 0.0 ! ! a7 106.2172 -DE/DX = 0.0 ! ! a8 108.8095 -DE/DX = 0.0 ! ! a9 113.21 -DE/DX = 0.0001 ! ! a10 111.3729 -DE/DX = -0.0002 ! ! a11 107.8927 -DE/DX = 0.0 ! ! a12 107.9289 -DE/DX = 0.0 ! ! a13 111.7005 -DE/DX = 0.0 ! ! a14 119.4336 -DE/DX = 0.0 ! ! a15 118.9514 -DE/DX = 0.0 ! ! a16 121.944 -DE/DX = 0.0 ! ! a17 116.8071 -DE/DX = 0.0 ! ! a18 118.9541 -DE/DX = 0.0 ! ! a19 106.9386 -DE/DX = 0.0 ! ! a20 110.5011 -DE/DX = 0.0 ! ! a21 112.0973 -DE/DX = 0.0 ! ! a22 111.7466 -DE/DX = 0.0 ! ! a23 109.2327 -DE/DX = 0.0 ! ! a24 112.3936 -DE/DX = 0.0 ! ! a25 112.7186 -DE/DX = 0.0 ! ! a26 108.3954 -DE/DX = 0.0 ! ! a27 113.5176 -DE/DX = 0.0 ! ! a28 112.5835 -DE/DX = 0.0 ! ! a29 109.4599 -DE/DX = 0.0 ! ! a30 113.2083 -DE/DX = 0.0 ! ! a31 111.732 -DE/DX = 0.0 ! ! a32 109.6176 -DE/DX = 0.0 ! ! a33 111.998 -DE/DX = 0.0 ! ! a34 112.6611 -DE/DX = 0.0 ! ! a35 112.5729 -DE/DX = 0.0 ! ! a36 112.4877 -DE/DX = 0.0 ! ! a37 109.5791 -DE/DX = 0.0 ! ! a38 108.8232 -DE/DX = 0.0 ! ! a39 109.1166 -DE/DX = 0.0 ! ! a40 109.1149 -DE/DX = 0.0 ! ! d1 0.0715 -DE/DX = 0.0001 ! ! d2 0.0122 -DE/DX = 0.0 ! ! d3 -0.3652 -DE/DX = 0.0001 ! ! d4 179.5401 -DE/DX = 0.0001 ! ! d6 300.6302 -DE/DX = 0.0 ! ! d7 182.2058 -DE/DX = 0.0 ! ! d8 60.0572 -DE/DX = 0.0 ! ! d10 148.7251 -DE/DX = 0.0 ! ! d11 31.077 -DE/DX = 0.0 ! ! d12 270.882 -DE/DX = 0.0001 ! ! d13 180.0905 -DE/DX = 0.0 ! ! d14 180.1889 -DE/DX = 0.0 ! ! d15 179.7738 -DE/DX = 0.0 ! ! d16 180.1495 -DE/DX = 0.0 ! ! d17 180.2971 -DE/DX = 0.0 ! ! d18 545.4008 -DE/DX = 0.0 ! ! d19 181.9462 -DE/DX = 0.0 ! ! d20 62.4557 -DE/DX = 0.0 ! ! d21 301.2571 -DE/DX = 0.0 ! ! d22 171.3606 -DE/DX = 0.0 ! ! d23 52.5553 -DE/DX = 0.0 ! ! d24 290.2723 -DE/DX = 0.0 ! ! d25 170.3294 -DE/DX = 0.0 ! ! d26 51.791 -DE/DX = 0.0 ! ! d27 287.9812 -DE/DX = 0.0 ! ! d28 186.1869 -DE/DX = 0.0 ! ! d29 66.6062 -DE/DX = 0.0 ! ! d30 304.6216 -DE/DX = 0.0 ! ! d31 173.5797 -DE/DX = 0.0 ! ! d32 54.822 -DE/DX = 0.0 ! ! d33 292.7827 -DE/DX = 0.0 ! ! d34 59.6816 -DE/DX = 0.0 ! ! d35 -62.5081 -DE/DX = 0.0 ! ! d36 178.4887 -DE/DX = 0.0 ! ! d37 -180.295 -DE/DX = 0.0 ! ! d38 60.16 -DE/DX = 0.0 ! ! d39 -60.7466 -DE/DX = 0.0 ! ! d5 657.3594 -DE/DX = -0.0001 ! ! d9 435.0 -DE/DX = -0.0074 ! ------------------------------------------------------------------------ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Summary of Optimized Potential Surface Scan 1 2 3 4 5 EIGENVALUES -- ************************************************** r1 1.36247 1.36291 1.36403 1.36534 1.36680 r2 1.34550 1.34487 1.34339 1.34172 1.34013 r3 1.34811 1.34822 1.34837 1.34808 1.34781 r4 1.36067 1.36060 1.36034 1.36037 1.36041 r5 1.40501 1.40394 1.40242 1.40100 1.39966 r6 1.48816 1.49092 1.49776 1.50859 1.51998 r7 1.94235 1.93596 1.93189 1.93031 1.93279 r8 1.88514 1.88585 1.88766 1.89061 1.89658 r9 1.87875 1.87938 1.88018 1.88133 1.88231 r10 1.88302 1.88415 1.88445 1.88433 1.88334 r11 1.94527 1.95070 1.95487 1.95802 1.96024 r12 1.87797 1.87760 1.87759 1.87808 1.87901 r13 1.88327 1.88352 1.88472 1.88803 1.89190 r14 1.88232 1.88122 1.88136 1.88227 1.88378 r15 1.49444 1.49452 1.49470 1.49496 1.49525 r16 1.06769 1.06756 1.06667 1.06527 1.06400 r17 1.06873 1.06872 1.06872 1.06874 1.06876 r18 1.06957 1.06953 1.06951 1.06950 1.06947 r19 1.06892 1.06878 1.06814 1.06691 1.06620 r20 1.09280 1.09396 1.09569 1.09752 1.09922 r21 1.08822 1.08834 1.08852 1.08858 1.08794 r22 1.08695 1.08640 1.08571 1.08520 1.08618 r23 1.08823 1.08831 1.08843 1.08860 1.08840 r24 1.08851 1.08853 1.08860 1.08857 1.08836 r25 1.08818 1.08826 1.08841 1.08858 1.08876 r26 1.08512 1.08492 1.08419 1.08327 1.08249 r27 1.08856 1.08855 1.08844 1.08832 1.08821 r28 1.08660 1.08678 1.08713 1.08747 1.08737 r29 1.08777 1.08785 1.08796 1.08804 1.08832 r30 1.08848 1.08855 1.08868 1.08890 1.08917 r31 1.08633 1.08600 1.08576 1.08541 1.08515 r32 1.08726 1.08717 1.08690 1.08643 1.08575 r33 1.08817 1.08839 1.08861 1.08852 1.08826 r34 1.08816 1.08829 1.08838 1.08847 1.08827 r35 1.08790 1.08724 1.08651 1.08625 1.08686 r36 1.08886 1.08855 1.08827 1.08806 1.08809 r37 1.08698 1.08743 1.08785 1.08782 1.08684 r38 1.08619 1.08643 1.08680 1.08753 1.08810 r39 1.07938 1.07919 1.07929 1.07925 1.07918 r40 1.07772 1.07772 1.07770 1.07768 1.07767 r41 1.07929 1.07945 1.07933 1.07930 1.07931 a1 121.53020 121.50812 121.51673 121.54066 121.56196 a2 119.55273 119.55418 119.50899 119.41564 119.34777 a3 121.42741 121.41237 121.39439 121.38722 121.36629 a4 120.57353 120.63777 120.76081 120.95072 121.10089 a5 122.34646 122.53477 122.99367 123.47099 123.68894 a6 113.42069 115.83415 117.37798 118.11264 118.02485 a7 108.09073 108.50949 109.04132 109.54710 110.09573 a8 107.36746 107.24945 107.62927 108.30206 108.74286 a9 112.49917 112.66259 112.32965 111.61902 110.78063 a10 110.58852 108.78986 108.31422 108.76161 110.13650 a11 109.45405 110.04167 110.71957 111.73691 112.89922 a12 106.41736 107.21920 108.56224 109.84174 109.87001 a13 111.89726 110.30920 109.13085 108.23059 108.29203 a14 121.00748 120.99755 121.05221 121.10223 121.13834 a15 118.86708 118.78184 118.53501 118.17915 117.85457 a16 121.71727 121.70768 121.64243 121.55768 121.48472 a17 116.57056 116.57780 116.58585 116.60957 116.63938 a18 119.07130 119.04658 118.89419 118.58540 118.24339 a19 107.43844 106.99986 106.19785 105.14757 104.02787 a20 109.73329 109.53826 109.14032 108.71009 108.54290 a21 112.93926 113.54620 114.39447 115.17036 114.57113 a22 111.62269 111.35821 111.15326 111.12077 112.12292 a23 109.58333 109.49173 109.18364 108.79950 108.57446 a24 111.57420 111.55922 111.61001 111.81382 111.94787 a25 113.25966 113.40663 113.71365 113.94686 114.05967 a26 109.13715 109.18426 109.43590 109.79749 110.17350 a27 112.68190 112.47540 112.14231 111.86601 111.93348 a28 113.07001 113.44222 113.62221 113.55046 112.91563 a29 109.16922 109.03278 108.72363 108.21443 107.65869 a30 112.99494 113.07480 113.14396 113.35143 113.71991 a31 112.16714 112.17672 112.36788 112.61876 112.74021 a32 110.31305 109.71494 108.92632 108.46263 108.57890 a33 111.83952 112.11464 112.51892 112.83925 112.72430 a34 112.23208 112.57772 112.97836 113.29432 113.77106 a35 108.69253 109.41852 109.96265 110.21057 109.91276 a36 112.38128 112.21823 112.11075 112.32698 113.18683 a37 113.35265 112.80664 112.36978 111.86359 111.31683 a38 109.11802 109.06784 109.07453 109.05004 109.01449 a39 108.83326 108.83247 108.82693 108.82043 108.81440 a40 109.10397 109.13538 109.08763 109.05436 109.02999 d1 -0.03831 -0.01961 -0.25733 -0.50731 -0.41078 d2 0.00069 0.10035 0.45509 0.70729 0.62680 d3 0.07862 -0.40975 -0.99604 -1.35618 -1.21883 d4 180.12532 179.48910 178.17168 176.76288 175.67683 d6 328.09033 326.04221 322.13461 316.33597 312.56917 d7 210.72522 209.15235 206.03207 201.05503 197.29312 d8 88.93899 87.60631 84.32897 78.91770 74.57142 d10 180.38810 181.33722 183.71518 190.10456 197.77806 d11 61.78209 62.44272 64.51459 70.72632 78.53269 d12 302.99917 303.79216 305.64428 311.10982 317.92953 d13 180.23796 179.79956 180.14593 180.01816 179.83440 d14 180.04631 180.02574 180.00360 180.13559 180.08833 d15 180.13382 179.91363 179.53393 179.26391 179.33353 d16 180.02562 180.33583 180.92385 181.36429 181.20990 d17 179.96077 180.35249 181.02057 181.80993 181.76486 d18 186.11596 198.86002 212.43848 227.08794 242.72833 d19 187.17397 187.82328 189.61264 193.82321 208.42329 d20 67.70061 68.12709 69.76508 74.01750 89.61244 d21 305.82525 306.14248 307.42895 311.19960 326.25759 d22 174.90242 174.10636 171.44993 165.95567 163.61462 d23 56.49243 55.81465 53.42010 48.15049 45.90269 d24 294.58716 293.79191 291.08945 285.44911 282.96961 d25 179.26408 178.84721 179.20934 178.50983 179.38466 d26 60.50845 60.20365 60.58672 59.77322 60.25513 d27 297.91776 297.78877 298.57303 298.21287 299.08873 d28 186.32622 184.43079 183.24311 180.71665 176.87780 d29 67.23696 65.37141 64.38076 62.12655 58.48309 d30 304.92094 302.95257 301.68570 298.96083 294.76111 d31 178.15577 175.89465 171.66619 163.15332 155.97946 d32 59.01426 57.16003 53.38923 45.15127 37.90938 d33 297.54170 294.94641 290.19346 281.24730 274.12660 d34 184.06584 180.38992 180.76714 183.19181 183.30293 d35 66.12814 61.86094 61.80141 63.83126 63.51742 d36 302.81851 299.47290 300.07473 302.40296 301.92235 d37 117.56114 124.51784 121.03765 121.49143 123.12505 d38 357.95843 365.09939 361.51590 361.96587 363.62828 d39 238.45413 245.39969 241.91684 242.35592 243.96876 d5 299.73871 313.80833 327.56519 341.49600 355.71446 d9 75.00000 90.00000 105.00000 120.00000 135.00000 6 7 8 9 10 EIGENVALUES -- ************************************************** r1 1.36732 1.36614 1.36330 1.35860 1.35846 r2 1.33947 1.34083 1.34402 1.34983 1.34992 r3 1.34649 1.34415 1.34329 1.34008 1.34188 r4 1.36114 1.36336 1.36448 1.36701 1.36546 r5 1.40018 1.40156 1.40467 1.40972 1.40944 r6 1.53038 1.53295 1.51896 1.50529 1.49612 r7 1.93909 1.95969 1.97049 1.97163 1.96644 r8 1.90094 1.89476 1.89036 1.88766 1.88604 r9 1.88346 1.88212 1.88073 1.87995 1.87934 r10 1.88210 1.88272 1.88248 1.88122 1.87999 r11 1.95953 1.95447 1.94135 1.93677 1.93883 r12 1.87975 1.88220 1.88110 1.88056 1.88006 r13 1.88939 1.89320 1.88976 1.88682 1.88464 r14 1.88682 1.88709 1.89474 1.89470 1.89140 r15 1.49545 1.49555 1.49542 1.49467 1.49437 r16 1.06296 1.06156 1.06493 1.06744 1.06843 r17 1.06876 1.06872 1.06858 1.06945 1.06942 r18 1.06946 1.06952 1.06960 1.06879 1.06885 r19 1.06450 1.06287 1.06432 1.06520 1.06581 r20 1.10076 1.09827 1.09496 1.09375 1.09281 r21 1.08737 1.08936 1.08936 1.08916 1.08881 r22 1.08736 1.08617 1.08584 1.08635 1.08692 r23 1.08812 1.08787 1.08700 1.08633 1.08675 r24 1.08804 1.08867 1.08856 1.08846 1.08850 r25 1.08867 1.08918 1.08882 1.08857 1.08837 r26 1.08198 1.08145 1.08340 1.08465 1.08462 r27 1.08804 1.08825 1.08870 1.08886 1.08866 r28 1.08751 1.08407 1.08373 1.08441 1.08553 r29 1.08849 1.08862 1.08776 1.08730 1.08740 r30 1.08933 1.08940 1.08912 1.08875 1.08856 r31 1.08541 1.08323 1.08427 1.08543 1.08631 r32 1.08476 1.08648 1.08718 1.08746 1.08726 r33 1.08860 1.08875 1.08878 1.08851 1.08817 r34 1.08889 1.08891 1.08838 1.08803 1.08788 r35 1.08591 1.08539 1.08669 1.08766 1.08838 r36 1.08824 1.08892 1.08844 1.08847 1.08788 r37 1.08497 1.08540 1.08549 1.08457 1.08399 r38 1.08868 1.08607 1.08723 1.08796 1.08885 r39 1.07912 1.07760 1.07761 1.07928 1.07929 r40 1.07765 1.07933 1.07916 1.07775 1.07771 r41 1.07931 1.07911 1.07932 1.07932 1.07938 a1 121.56114 121.49514 121.34591 121.27538 121.33646 a2 119.25563 119.19310 119.33087 119.42040 119.42385 a3 121.39848 121.50522 121.59244 121.65566 121.66319 a4 121.29023 121.44173 121.34552 121.15709 120.99946 a5 123.33405 122.22130 120.95883 120.15938 120.38972 a6 117.39479 118.00451 114.39376 112.23812 110.44671 a7 110.88135 116.70430 114.98096 112.66635 110.58123 a8 109.49643 106.99227 106.86510 106.64374 107.18659 a9 109.73522 110.61144 111.45826 112.35637 112.25468 a10 112.06078 114.09894 115.50145 116.32687 116.27851 a11 114.13737 113.16173 110.96325 109.14878 108.47280 a12 109.23140 109.38348 108.13984 107.32953 106.47887 a13 109.27118 110.86923 111.74842 113.44110 114.95902 a14 121.17266 121.15338 121.04898 119.32751 119.43142 a15 117.55932 117.74615 118.21385 118.71839 118.85365 a16 121.45321 121.53653 121.73924 122.13109 122.08622 a17 116.70468 116.75181 116.72153 116.90780 116.83152 a18 117.79823 117.39122 117.56654 117.88518 118.29469 a19 103.27852 104.67397 106.54134 107.06274 107.47869 a20 108.45254 105.98135 106.53620 107.33278 108.21030 a21 113.99777 114.29668 114.00284 113.45087 112.96244 a22 112.82207 113.98086 113.73368 113.59256 113.14255 a23 108.33395 108.91766 109.28840 109.54522 109.46470 a24 112.32268 110.37018 110.98737 111.40525 111.55192 a25 113.93940 115.32994 114.25600 113.52904 113.43018 a26 110.47635 109.19716 108.49395 108.31263 108.67335 a27 111.92473 114.22205 114.69480 114.35369 113.56073 a28 112.34308 111.16845 111.49713 111.89125 112.17715 a29 107.20923 107.03373 107.84321 108.59869 108.83459 a30 113.69452 115.23246 114.66224 113.95277 113.30816 a31 113.18974 112.07930 111.92425 111.93842 112.30011 a32 108.91680 108.71449 109.84048 110.30682 110.66916 a33 110.54059 110.38258 110.52934 111.10418 111.49511 a34 116.03854 116.46795 114.68891 113.23973 112.20203 a35 109.15984 108.82246 110.97966 111.01667 111.91866 a36 115.00739 114.96657 114.05213 114.40003 114.89712 a37 110.61963 111.30206 109.93709 109.59379 108.13106 a38 108.98712 108.78484 108.79143 109.03964 109.08425 a39 108.80341 109.02142 109.03141 108.84438 108.82446 a40 109.01391 108.98492 109.03838 109.03924 109.10072 d1 -0.30393 -0.60478 -0.42054 -0.08474 0.21010 d2 0.56075 0.54294 0.10067 -0.19627 -0.37724 d3 -1.01816 0.05008 0.97783 0.94282 0.85733 d4 175.19804 179.05676 182.15797 182.69801 183.27140 d6 308.49319 325.79581 332.78960 337.03144 334.07066 d7 193.10225 210.08641 215.08430 218.87417 216.25648 d8 70.12356 86.52439 92.52205 96.94367 94.03959 d10 201.86218 187.04917 180.82510 176.79173 177.04270 d11 83.56078 71.33197 64.91221 60.00800 59.35464 d12 320.90489 308.59941 303.97824 299.81219 299.49402 d13 179.68004 179.31667 179.97898 180.13112 180.40192 d14 179.74655 178.89892 179.21407 179.73902 180.01880 d15 179.45698 180.14283 180.67985 180.61346 180.50930 d16 180.97041 180.63047 180.05913 179.82313 179.57047 d17 181.13105 180.52640 179.85131 179.70916 179.30711 d18 258.85657 278.62500 298.29256 313.37347 327.36835 d19 214.94713 190.46807 177.29258 175.92332 182.05917 d20 96.86532 73.66894 59.73390 57.98852 63.71412 d21 333.05318 306.89696 294.14890 293.49276 300.21958 d22 158.81659 181.99459 179.46027 178.24504 175.64075 d23 41.03523 64.98760 61.66779 59.92621 57.29608 d24 277.88491 302.60082 299.66622 298.14075 295.40195 d25 179.68500 182.72255 177.30227 175.74134 180.09877 d26 60.26256 62.76385 57.63047 56.41949 61.02083 d27 299.36785 300.61646 294.80526 293.33351 298.12134 d28 177.03341 178.56954 185.73214 187.71140 189.65363 d29 59.05911 59.70120 66.56406 68.45960 70.71206 d30 294.84435 295.33572 303.00546 305.58809 308.02984 d31 176.18418 170.95235 179.39844 179.29745 179.66753 d32 59.09087 54.09894 61.53160 60.54286 60.26320 d33 296.73036 291.56070 300.16065 299.45778 299.40613 d34 185.17636 170.64670 117.05210 108.68359 90.56379 d35 64.72701 50.41007 -5.09185 -14.06649 -33.70473 d36 302.63745 288.24583 234.81932 226.03864 207.20468 d37 124.36928 4.10953 -3.62444 -59.81699 -57.71476 d38 364.89768 244.41979 236.88323 180.66113 182.78372 d39 245.19813 123.58239 116.01754 61.08674 63.16092 d5 370.81469 392.15024 410.86204 424.27026 437.85322 d9 150.00000 165.00000 180.00000 195.00000 210.00000 11 12 13 14 15 EIGENVALUES -- ************************************************** r1 1.35909 1.36076 1.36238 1.36302 1.36299 r2 1.34936 1.34765 1.34579 1.34487 1.34469 r3 1.34362 1.34595 1.34791 1.34836 1.34729 r4 1.36407 1.36230 1.36079 1.36035 1.36105 r5 1.40841 1.40604 1.40409 1.40369 1.40455 r6 1.49072 1.48844 1.48831 1.49017 1.49599 r7 1.95813 1.94962 1.94251 1.93727 1.93379 r8 1.88555 1.88527 1.88519 1.88567 1.88720 r9 1.87842 1.87842 1.87873 1.87914 1.87987 r10 1.88011 1.88142 1.88312 1.88432 1.88484 r11 1.94017 1.94146 1.94514 1.94981 1.95350 r12 1.87922 1.87850 1.87799 1.87778 1.87784 r13 1.88375 1.88335 1.88317 1.88332 1.88444 r14 1.88752 1.88440 1.88247 1.88121 1.88119 r15 1.49429 1.49439 1.49443 1.49446 1.49465 r16 1.06893 1.06901 1.06892 1.06877 1.06819 r17 1.06944 1.06929 1.06897 1.06873 1.06869 r18 1.06887 1.06901 1.06929 1.06952 1.06956 r19 1.06622 1.06703 1.06763 1.06764 1.06679 r20 1.09221 1.09222 1.09267 1.09398 1.09618 r21 1.08847 1.08824 1.08818 1.08831 1.08845 r22 1.08700 1.08709 1.08706 1.08664 1.08612 r23 1.08758 1.08805 1.08819 1.08828 1.08841 r24 1.08863 1.08857 1.08852 1.08850 1.08857 r25 1.08820 1.08815 1.08816 1.08824 1.08836 r26 1.08438 1.08481 1.08511 1.08504 1.08448 r27 1.08849 1.08854 1.08858 1.08854 1.08850 r28 1.08619 1.08645 1.08658 1.08670 1.08697 r29 1.08782 1.08776 1.08777 1.08790 1.08794 r30 1.08850 1.08847 1.08849 1.08854 1.08865 r31 1.08661 1.08654 1.08628 1.08597 1.08565 r32 1.08711 1.08720 1.08724 1.08721 1.08701 r33 1.08807 1.08808 1.08817 1.08842 1.08867 r34 1.08794 1.08804 1.08816 1.08827 1.08831 r35 1.08840 1.08827 1.08788 1.08709 1.08626 r36 1.08700 1.08679 1.08695 1.08728 1.08759 r37 1.08523 1.08607 1.08641 1.08641 1.08670 r38 1.08918 1.08903 1.08874 1.08861 1.08836 r39 1.07957 1.07971 1.07972 1.07951 1.07938 r40 1.07781 1.07810 1.07858 1.07912 1.07924 r41 1.07906 1.07861 1.07811 1.07777 1.07771 a1 121.37573 121.40774 121.42084 121.42038 121.42900 a2 119.46158 119.51306 119.54654 119.54955 119.49595 a3 121.65484 121.59900 121.54118 121.50447 121.49600 a4 120.86437 120.74855 120.70679 120.73335 120.84129 a5 120.71485 121.16869 121.41430 121.49127 121.47032 a6 109.30807 110.75771 113.24245 115.53328 116.91115 a7 108.93584 108.09819 108.01307 108.38665 108.68048 a8 108.06595 107.83641 107.44647 107.32318 107.66277 a9 111.59267 111.98010 112.48554 112.63713 112.52194 a10 115.18073 113.11264 110.68901 109.05115 108.66074 a11 108.84529 109.21033 109.50753 109.69713 110.04906 a12 106.05041 106.07053 106.43172 107.36107 108.82694 a13 114.77458 113.31745 111.84152 110.58319 109.58380 a14 119.51077 119.88932 120.50429 120.95064 121.01633 a15 118.96878 119.02198 119.01335 118.96404 118.80457 a16 122.04793 121.95082 121.83735 121.77159 121.74434 a17 116.76673 116.68234 116.59107 116.55048 116.59272 a18 118.59879 118.80940 118.91667 118.88773 118.66584 a19 107.78933 107.61443 107.46363 107.13566 106.62374 a20 108.98858 109.57126 109.78014 109.61206 109.29961 a21 112.80503 112.73938 112.85334 113.41572 114.16239 a22 112.48353 111.95353 111.65074 111.40976 111.21321 a23 109.31437 109.45082 109.55540 109.56119 109.30601 a24 111.64164 111.67565 111.62207 111.51778 111.56152 a25 113.44596 113.27507 113.23840 113.36142 113.62263 a26 109.14963 109.19242 109.13223 109.16332 109.31073 a27 112.93147 112.77568 112.70899 112.56425 112.30993 a28 112.38731 112.69628 113.06018 113.36793 113.59493 a29 108.93901 109.10201 109.14891 109.05414 108.79163 a30 112.98325 112.96825 113.01279 113.11895 113.23642 a31 112.46055 112.29340 112.17175 112.12981 112.23988 a32 110.71432 110.61757 110.33629 109.68814 108.84963 a33 111.62136 111.70674 111.81258 112.07866 112.52318 a34 111.98640 112.03255 112.24053 112.62766 113.02420 a35 112.43819 112.53207 112.34915 112.24328 112.13866 a36 114.52577 113.96946 113.33890 112.88167 112.44534 a37 107.66568 107.96390 108.73032 109.29672 109.82480 a38 109.16524 109.21210 109.21130 109.14197 109.10006 a39 108.84424 108.89082 108.96576 109.06725 109.08262 a40 109.03885 108.95767 108.88102 108.83130 108.82174 d1 0.43065 0.30985 0.05408 -0.20578 -0.32703 d2 -0.55209 -0.39906 -0.09732 0.26713 0.51323 d3 0.76328 0.39749 -0.00366 -0.53934 -1.10026 d4 183.41199 181.99253 179.84237 177.61977 175.66693 d6 328.14866 327.60949 327.87533 327.28797 324.34172 d7 210.50387 210.07779 210.47056 210.19089 207.94071 d8 87.89558 87.78339 88.63161 88.57568 86.18297 d10 179.68287 181.02210 181.31493 181.09995 183.37278 d11 61.63397 62.66958 62.70238 62.39432 64.52640 d12 302.03448 303.46187 303.83588 303.50014 305.23217 d13 179.42154 178.47919 178.23912 179.08727 179.55072 d14 180.10293 179.95622 179.78142 179.79227 180.04516 d15 180.48954 180.28139 180.02120 179.62660 179.20994 d16 179.33434 179.53526 179.91292 180.34375 180.75046 d17 179.22156 179.69563 180.18184 180.49899 180.90430 d18 341.03993 353.67225 366.28655 379.13775 392.75001 d19 185.47534 186.48031 187.33651 187.27426 189.45836 d20 66.64201 67.26102 67.87289 67.62569 69.65951 d21 303.97633 305.18541 306.04206 305.69261 307.44889 d22 173.37540 172.76351 173.77589 175.21224 172.34298 d23 55.09691 54.37379 55.35562 56.87692 54.22722 d24 293.03951 292.39300 293.42631 294.92128 292.00968 d25 183.42521 180.62215 178.50684 178.91335 178.94507 d26 64.44900 61.75515 59.74780 60.22604 60.31559 d27 301.89015 299.16463 297.13028 297.77069 298.13693 d28 190.72641 188.53696 185.90611 184.73689 183.01484 d29 71.91174 69.55805 66.82149 65.62825 64.03256 d30 309.33508 307.15752 304.48826 303.22263 301.39712 d31 179.10428 179.11089 177.97026 176.01088 170.56693 d32 59.62527 59.73620 58.83231 57.30568 52.33610 d33 298.71938 298.65197 297.38834 295.09636 289.10738 d34 78.33812 70.84030 66.74126 63.67235 62.18756 d35 -46.36419 -53.32320 -56.54901 -58.86667 -59.66273 d36 195.09530 188.16989 184.71673 182.12123 181.07994 d37 -68.78301 -81.03704 -95.94324-110.95375-115.52764 d38 171.36530 158.71662 143.41419 128.18556 123.59423 d39 52.06228 39.62271 24.31899 8.82979 4.11722 d5 452.01303 465.60711 479.91218 494.00192 507.61797 d9 225.00000 240.00000 255.00000 270.00000 285.00000 16 17 18 19 20 EIGENVALUES -- ************************************************** r1 1.36291 1.36287 1.36422 1.36785 1.36680 r2 1.34445 1.34429 1.34235 1.33907 1.34030 r3 1.34557 1.34367 1.34321 1.34677 1.34814 r4 1.36227 1.36387 1.36433 1.36102 1.36018 r5 1.40580 1.40639 1.40470 1.39951 1.39962 r6 1.50599 1.51814 1.53112 1.53110 1.51677 r7 1.93219 1.93323 1.94089 1.96679 1.97256 r8 1.88956 1.89269 1.90137 1.89067 1.89230 r9 1.88118 1.88303 1.88327 1.88046 1.88006 r10 1.88495 1.88409 1.88205 1.88683 1.88414 r11 1.95655 1.95925 1.95834 1.94199 1.93618 r12 1.87822 1.87867 1.87961 1.88466 1.88139 r13 1.88760 1.89192 1.88971 1.90202 1.89778 r14 1.88195 1.88345 1.88674 1.88271 1.88401 r15 1.49491 1.49526 1.49560 1.49551 1.49511 r16 1.06721 1.06639 1.06410 1.06283 1.06391 r17 1.06871 1.06873 1.06865 1.06877 1.06881 r18 1.06955 1.06950 1.06959 1.06946 1.06943 r19 1.06529 1.06391 1.06275 1.06470 1.06661 r20 1.09886 1.10102 1.10194 1.09554 1.09228 r21 1.08853 1.08859 1.08730 1.08864 1.08827 r22 1.08554 1.08491 1.08748 1.08571 1.08651 r23 1.08861 1.08883 1.08811 1.08883 1.08840 r24 1.08856 1.08830 1.08809 1.08945 1.08929 r25 1.08849 1.08846 1.08859 1.08500 1.08625 r26 1.08367 1.08313 1.08184 1.08434 1.08380 r27 1.08843 1.08830 1.08804 1.08827 1.08838 r28 1.08732 1.08778 1.08765 1.08802 1.08647 r29 1.08783 1.08767 1.08836 1.08514 1.08700 r30 1.08889 1.08917 1.08935 1.08781 1.08880 r31 1.08526 1.08530 1.08540 1.08160 1.08140 r32 1.08659 1.08567 1.08478 1.08882 1.08900 r33 1.08860 1.08820 1.08866 1.08738 1.08816 r34 1.08836 1.08823 1.08893 1.08812 1.08828 r35 1.08598 1.08685 1.08567 1.08750 1.08653 r36 1.08758 1.08645 1.08471 1.08857 1.08829 r37 1.08726 1.08806 1.08858 1.08633 1.08556 r38 1.08819 1.08818 1.08831 1.08819 1.08848 r39 1.07942 1.07948 1.07921 1.07929 1.07908 r40 1.07909 1.07889 1.07921 1.07764 1.07931 r41 1.07775 1.07777 1.07760 1.07915 1.07780 a1 121.43090 121.41464 121.43643 121.56854 121.61470 a2 119.39112 119.31053 119.22643 119.27244 119.35488 a3 121.52406 121.54542 121.55288 121.35350 121.31417 a4 121.04929 121.23001 121.42618 121.26380 121.01973 a5 121.40801 121.39668 121.95353 123.55536 124.21155 a6 117.70570 118.02089 117.30700 110.12703 106.62956 a7 109.02258 109.73067 110.86723 109.51706 109.75132 a8 108.22543 108.87698 109.62556 114.85119 113.78058 a9 112.10443 111.29466 109.77530 109.05902 108.56056 a10 109.21478 110.54456 112.47724 116.74676 117.57811 a11 110.80470 112.05585 113.78544 109.36928 108.65781 a12 110.15780 109.91651 109.29585 111.38836 110.74615 a13 108.77158 108.80342 109.69138 109.82681 111.36906 a14 120.99314 120.91150 121.11821 121.17907 121.07600 a15 118.50219 118.10628 117.57842 117.57191 117.85615 a16 121.72417 121.72107 121.60377 121.44117 121.45800 a17 116.65737 116.73108 116.73897 116.70028 116.64477 a18 118.27013 117.89280 117.57142 117.89027 118.40740 a19 105.85569 104.71205 103.93591 105.42595 107.09692 a20 108.94857 108.45777 108.41824 108.87518 108.66108 a21 115.00305 115.96434 113.99100 116.16529 113.55231 a22 111.00971 110.86594 112.89847 110.50223 112.65722 a23 108.92861 108.62375 108.21706 106.77330 107.20182 a24 111.78264 112.27350 112.33469 112.93632 112.26729 a25 113.84577 113.70477 114.03642 114.39795 114.71304 a26 109.55764 109.92096 110.47103 108.89724 109.22470 a27 112.02277 111.65442 111.80894 111.39093 112.59695 a28 113.68248 113.56517 112.42744 114.44032 112.64447 a29 108.30729 107.73949 107.13818 108.42144 108.59229 a30 113.45151 113.52744 113.60927 114.27019 115.32971 a31 112.46454 112.86344 113.32302 111.99054 110.62405 a32 108.31881 108.58219 108.86976 108.47754 108.52439 a33 112.92678 112.89345 110.36345 112.73243 112.03622 a34 113.32151 113.59464 116.31086 114.07676 114.65374 a35 112.29101 113.27224 115.10255 112.12427 112.75640 a36 111.92015 111.24153 110.58974 112.76018 113.17575 a37 110.15513 109.85277 109.09369 109.88621 109.09478 a38 109.08480 109.07527 109.00112 109.00270 109.01470 a39 109.03609 108.98675 109.01438 108.80568 109.01949 a40 108.82555 108.81822 108.79208 108.98512 108.84371 d1 -0.32617 -0.32721 -0.09199 0.47712 0.70890 d2 0.54269 0.58116 0.32379 -0.74399 -0.93043 d3 -1.45810 -1.53503 -1.02317 1.22454 1.59827 d4 174.28207 175.46582 178.76515 184.73370 184.13758 d6 319.36693 312.62992 309.28474 274.65835 281.97508 d7 203.84959 197.89436 193.94385 156.77747 163.14026 d8 81.77585 75.53007 71.09393 36.84911 41.49206 d10 188.86276 195.90086 198.55757 168.65918 164.37810 d11 69.92898 76.86213 80.72819 53.34909 49.71640 d12 309.83896 315.79733 317.57695 292.36158 288.42121 d13 179.36578 179.04793 180.12947 180.23895 180.50731 d14 180.51666 180.56425 180.30207 180.75060 180.52166 d15 178.97068 178.94838 179.25498 180.58632 180.77570 d16 181.01174 181.07143 180.53883 178.78513 178.35273 d17 181.45641 181.52379 180.46533 178.74284 177.91202 d18 407.00837 421.90131 438.68266 462.67316 481.61803 d19 191.84878 193.08437 216.02520 184.12973 202.68612 d20 71.89781 73.09525 98.00399 63.64916 84.46986 d21 309.34969 310.06359 334.10829 301.18190 320.72784 d22 166.60528 158.67563 159.42218 180.95276 181.34282 d23 48.70429 40.73844 41.70737 63.63131 64.17242 d24 286.11672 277.86963 278.46063 299.03045 300.05145 d25 177.19059 176.71620 180.50645 173.21338 175.46066 d26 58.54869 58.01020 61.18462 55.43221 56.54921 d27 296.70395 296.59373 300.29978 293.03022 294.21502 d28 180.06992 178.10848 179.16312 203.18331 185.41334 d29 61.33340 59.77742 61.29996 83.84542 65.09429 d30 298.25699 296.17036 297.02198 320.81357 302.32201 d31 161.28840 153.05775 176.93919 145.96706 150.45782 d32 43.32822 34.92257 60.00532 27.92081 32.66259 d33 279.33109 271.13166 297.68328 264.03038 269.26352 d34 63.21624 63.96747 64.72784 60.30003 58.36285 d35 -58.26199 -57.65498 -57.37750 -61.15048 -63.78903 d36 182.50450 183.80865 185.22405 179.32048 177.08226 d37 -111.63204-106.34933-119.08879-244.24877-126.73269 d38 127.52669 132.86364 120.05306 -3.92453 112.44225 d39 8.12578 13.57198 0.48834-123.42397 -7.31498 d5 520.78105 534.04203 550.30260 575.36619 593.65851 d9 300.00000 315.00000 330.00000 345.00000 360.00000 21 22 23 24 25 EIGENVALUES -- ************************************************** r1 1.36531 1.36371 1.36232 1.35970 1.36048 r2 1.34174 1.34361 1.34557 1.34935 1.34857 r3 1.34879 1.34855 1.34776 1.34420 1.34494 r4 1.35969 1.35994 1.36077 1.36350 1.36287 r5 1.40093 1.40282 1.40479 1.40832 1.40773 r6 1.50390 1.49489 1.48988 1.48826 1.48891 r7 1.97099 1.96387 1.95533 1.94510 1.93858 r8 1.88763 1.88489 1.88368 1.88319 1.88321 r9 1.87872 1.87799 1.87766 1.87809 1.87833 r10 1.88274 1.88166 1.88119 1.88243 1.88441 r11 1.93459 1.93539 1.93812 1.94278 1.94742 r12 1.88127 1.88016 1.87911 1.87886 1.87823 r13 1.89101 1.88802 1.88610 1.88520 1.88495 r14 1.88522 1.88548 1.88459 1.88320 1.88140 r15 1.49476 1.49446 1.49431 1.49436 1.49445 r16 1.06499 1.06613 1.06716 1.06765 1.06742 r17 1.06873 1.06877 1.06882 1.06965 1.06962 r18 1.06953 1.06948 1.06939 1.06866 1.06870 r19 1.06766 1.06841 1.06864 1.06883 1.06888 r20 1.09102 1.09109 1.09165 1.09264 1.09395 r21 1.08861 1.08857 1.08831 1.08823 1.08808 r22 1.08611 1.08670 1.08739 1.08784 1.08814 r23 1.08840 1.08832 1.08829 1.08812 1.08804 r24 1.08902 1.08880 1.08858 1.08850 1.08843 r25 1.08656 1.08682 1.08699 1.08726 1.08720 r26 1.08439 1.08526 1.08613 1.08620 1.08678 r27 1.08843 1.08853 1.08878 1.08882 1.08894 r28 1.08603 1.08601 1.08598 1.08628 1.08634 r29 1.08753 1.08739 1.08712 1.08704 1.08688 r30 1.08868 1.08867 1.08857 1.08851 1.08857 r31 1.08280 1.08405 1.08484 1.08509 1.08495 r32 1.08866 1.08830 1.08813 1.08818 1.08815 r33 1.08869 1.08850 1.08830 1.08821 1.08822 r34 1.08852 1.08838 1.08829 1.08821 1.08806 r35 1.08537 1.08593 1.08654 1.08696 1.08728 r36 1.08765 1.08754 1.08745 1.08780 1.08799 r37 1.08581 1.08606 1.08646 1.08652 1.08688 r38 1.08864 1.08874 1.08865 1.08857 1.08839 r39 1.07936 1.07906 1.07883 1.07763 1.07771 r40 1.07919 1.07960 1.07954 1.07945 1.07934 r41 1.07773 1.07771 1.07802 1.07935 1.07934 a1 121.62495 121.61062 121.56390 121.53263 121.54705 a2 119.41999 119.47595 119.51405 119.55285 119.54324 a3 121.32874 121.36018 121.40872 121.42373 121.42500 a4 120.84643 120.70967 120.62468 120.53048 120.51483 a5 124.12105 123.55432 122.78795 122.25270 122.23166 a6 105.63912 106.44307 107.99868 110.91941 113.15448 a7 109.11925 107.87156 106.80963 106.58146 106.21719 a8 112.64294 111.24227 110.15303 109.51219 108.80946 a9 108.91954 109.94638 111.14958 111.73823 113.21002 a10 117.79351 117.05070 115.60736 113.19523 111.37294 a11 108.19144 107.89184 107.61753 107.38938 107.89269 a12 109.72394 108.89741 108.31075 108.06775 107.92894 a13 112.56177 112.92971 112.90607 112.46640 111.70053 a14 121.16786 121.02024 120.76844 119.28940 119.43358 a15 118.13723 118.43366 118.72400 118.94519 118.95142 a16 121.49187 121.57863 121.69567 121.98231 121.94395 a17 116.59657 116.59986 116.62187 116.83527 116.80712 a18 118.75117 118.94769 119.02552 118.96358 118.95408 a19 107.91356 108.09745 107.93491 107.46086 106.93865 a20 108.70858 109.29209 109.98978 110.24033 110.50109 a21 113.38552 112.97206 112.48572 112.32549 112.09731 a22 112.48796 112.22091 111.96386 111.82817 111.74661 a23 107.83632 108.43329 108.90433 109.12987 109.23267 a24 112.20913 112.21342 112.25414 112.11155 112.39360 a25 114.17403 113.60918 113.11904 113.10125 112.71862 a26 109.27033 109.17569 108.84859 108.72918 108.39542 a27 113.01910 113.20356 113.32873 113.33054 113.51763 a28 112.15469 112.03378 112.21818 112.36921 112.58355 a29 108.85535 109.12457 109.41765 109.57793 109.45992 a30 114.57781 113.93399 113.49045 113.25790 113.20827 a31 111.13465 111.43521 111.52167 111.58518 111.73199 a32 108.93727 109.45939 109.72497 109.72655 109.61758 a33 110.74988 110.87036 111.23217 111.63895 111.99799 a34 115.33278 114.36260 113.49732 112.92793 112.66112 a35 113.77194 113.95985 113.73303 113.06580 112.57286 a36 112.94633 112.96629 113.01096 112.74343 112.48773 a37 108.56457 108.39608 108.42225 109.10775 109.57908 a38 109.07943 109.04868 109.03584 108.81515 108.82317 a39 109.03259 109.15801 109.15028 109.13655 109.11657 a40 108.84142 108.81491 108.87681 109.10116 109.11488 d1 0.53115 0.12330 -0.08607 0.02539 0.07153 d2 -0.75504 -0.31032 0.00716 0.00872 0.01221 d3 1.41126 0.85965 0.36664 -0.08227 -0.36518 d4 182.69232 181.08103 180.16484 180.02739 179.54010 d6 286.87605 291.53622 295.55172 297.05221 300.63019 d7 167.93648 172.74689 176.92310 178.48697 182.20584 d8 45.53297 50.04562 54.10535 55.92080 60.05719 d10 162.12860 157.68118 153.44306 149.12396 148.72511 d11 47.24036 41.55927 36.49870 31.76100 31.07704 d12 285.05767 279.74802 274.92909 270.98175 270.88202 d13 179.69678 180.52804 181.25718 180.17510 180.09051 d14 180.19245 180.14537 180.02689 179.96403 180.18892 d15 180.67545 180.30752 180.00640 179.86664 179.77376 d16 178.61793 179.27778 179.74954 179.96492 180.14951 d17 178.40235 179.16349 179.57407 179.98163 180.29706 d18 497.27425 510.64080 522.87619 533.53896 545.40084 d19 192.73343 186.61268 183.56720 181.61761 181.94621 d20 74.33588 67.83420 64.41569 62.22510 62.45575 d21 310.79936 305.07266 302.49634 300.68793 301.25709 d22 177.71741 174.82872 171.74090 174.11109 171.36061 d23 60.06473 56.72326 53.27797 55.60192 52.55530 d24 296.56990 293.77535 290.71279 293.24718 290.27229 d25 176.84076 175.54438 176.31225 176.56472 170.32942 d26 57.61474 56.35385 57.40853 57.79944 51.79095 d27 295.27456 293.83172 294.42592 294.52734 287.98124 d28 190.14748 189.47543 187.16737 186.20500 186.18690 d29 70.16089 69.72251 67.49140 66.52145 66.60621 d30 307.56852 307.37008 305.39480 304.61241 304.62159 d31 169.27732 174.18901 174.65034 172.67929 173.57971 d32 51.90635 56.28377 56.24680 54.00997 54.82200 d33 289.42848 294.33733 294.46653 292.14494 292.78272 d34 60.83888 62.10327 61.24620 62.80876 59.68162 d35 -61.85455 -60.85285 -61.73125 -59.81591 -62.50807 d36 179.65207 180.75480 179.79568 181.41739 178.48866 d37 -118.41799-129.66086-136.43639-178.97814-180.29502 d38 120.67918 109.47941 102.72212 61.44018 60.15999 d39 1.16314 -10.35461 -17.30298 -59.52425 -60.74656 d5 608.36814 620.92231 633.01622 645.00124 657.35936 d9 375.00000 390.00000 405.00000 420.00000 435.00000 ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.360477( 1) 3 3 N 2 1.348573( 2) 1 121.547( 42) 4 4 C 3 1.344937( 3) 2 119.543( 43) 1 0.072( 82) 0 5 5 C 4 1.362869( 4) 3 121.425( 44) 2 0.012( 83) 0 6 6 C 1 1.407725( 5) 2 120.515( 45) 3 -0.365( 84) 0 7 7 C 6 1.488909( 6) 1 122.232( 46) 2 179.540( 85) 0 8 8 Si 7 1.938584( 7) 6 113.154( 47) 1 657.359( 86) 0 9 9 C 8 1.883213( 8) 7 106.217( 48) 6 300.630( 87) 0 10 10 C 8 1.878335( 9) 7 108.809( 49) 6 182.206( 88) 0 11 11 C 8 1.884413( 10) 7 113.210( 50) 6 60.057( 89) 0 12 12 Si 7 1.947419( 11) 6 111.373( 51) 1 435.000( 90) 0 13 13 C 12 1.878226( 12) 7 107.893( 52) 6 148.725( 91) 0 14 14 C 12 1.884947( 13) 7 107.929( 53) 6 31.077( 92) 0 15 15 C 12 1.881399( 14) 7 111.701( 54) 6 270.882( 93) 0 16 16 C 3 1.494447( 15) 2 119.434( 55) 1 180.091( 94) 0 17 17 H 1 1.067416( 16) 2 118.951( 56) 3 180.189( 95) 0 18 18 H 2 1.069615( 17) 1 121.944( 57) 6 179.774( 96) 0 19 19 H 4 1.068697( 18) 3 116.807( 58) 2 180.150( 97) 0 20 20 H 5 1.068884( 19) 4 118.954( 59) 3 180.297( 98) 0 21 21 H 7 1.093946( 20) 6 106.939( 60) 1 545.401( 99) 0 22 22 H 9 1.088081( 21) 8 110.501( 61) 7 181.946(100) 0 23 23 H 9 1.088138( 22) 8 112.097( 62) 7 62.456(101) 0 24 24 H 9 1.088041( 23) 8 111.747( 63) 7 301.257(102) 0 25 25 H 10 1.088429( 24) 8 109.233( 64) 7 171.361(103) 0 26 26 H 10 1.087200( 25) 8 112.394( 65) 7 52.555(104) 0 27 27 H 10 1.086779( 26) 8 112.719( 66) 7 290.272(105) 0 28 28 H 11 1.088940( 27) 8 108.395( 67) 7 170.329(106) 0 29 29 H 11 1.086342( 28) 8 113.518( 68) 7 51.791(107) 0 30 30 H 11 1.086884( 29) 8 112.584( 69) 7 287.981(108) 0 31 31 H 13 1.088568( 30) 12 109.460( 70) 7 186.187(109) 0 32 32 H 13 1.084953( 31) 12 113.208( 71) 7 66.606(110) 0 33 33 H 13 1.088147( 32) 12 111.732( 72) 7 304.622(111) 0 34 34 H 14 1.088216( 33) 12 109.618( 73) 7 173.580(112) 0 35 35 H 14 1.088061( 34) 12 111.998( 74) 7 54.822(113) 0 36 36 H 14 1.087277( 35) 12 112.661( 75) 7 292.783(114) 0 37 37 H 15 1.087986( 36) 12 112.573( 76) 7 59.682(115) 0 38 38 H 15 1.086877( 37) 12 112.488( 77) 7 -62.508(116) 0 39 39 H 15 1.088390( 38) 12 109.579( 78) 7 178.489(117) 0 40 40 H 16 1.077709( 39) 3 108.823( 79) 2 -180.295(118) 0 41 41 H 16 1.079342( 40) 3 109.117( 80) 2 60.160(119) 0 42 42 H 16 1.079345( 41) 3 109.115( 81) 2 -60.747(120) 0 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.360477 3 7 0 1.149268 0.000000 2.066048 4 6 0 2.326602 0.001461 1.415865 5 6 0 2.386412 0.003196 0.054311 6 6 0 1.212727 0.007729 -0.714788 7 6 0 1.257419 -0.002095 -2.202995 8 14 0 0.478104 -1.598774 -2.978491 9 6 0 1.466907 -3.050166 -2.298623 10 6 0 0.659178 -1.515313 -4.846214 11 6 0 -1.336678 -1.833290 -2.528404 12 14 0 0.791290 1.739783 -2.938539 13 6 0 1.738837 1.960050 -4.545203 14 6 0 1.350251 3.056460 -1.710960 15 6 0 -1.061329 1.901301 -3.223813 16 6 0 1.094156 -0.002056 3.559478 17 1 0 -0.934017 0.003080 -0.516702 18 1 0 -0.907636 -0.002201 1.926399 19 1 0 3.209628 -0.001092 2.017839 20 1 0 3.343492 -0.000531 -0.421607 21 1 0 2.309331 -0.091592 -2.489683 22 1 0 1.106834 -3.986894 -2.719109 23 1 0 1.384382 -3.130670 -1.216609 24 1 0 2.523102 -2.970199 -2.547406 25 1 0 0.365354 -2.470275 -5.277944 26 1 0 1.684194 -1.325414 -5.154894 27 1 0 0.027308 -0.753783 -5.295549 28 1 0 -1.739071 -2.643646 -3.134370 29 1 0 -1.949018 -0.958111 -2.726491 30 1 0 -1.475062 -2.123975 -1.490296 31 1 0 1.582727 2.968988 -4.922900 32 1 0 1.425372 1.272892 -5.324098 33 1 0 2.810162 1.834783 -4.401554 34 1 0 1.206565 4.044355 -2.144124 35 1 0 2.406610 2.964132 -1.467122 36 1 0 0.786611 3.028963 -0.781591 37 1 0 -1.636984 1.779536 -2.308659 38 1 0 -1.433977 1.184755 -3.951136 39 1 0 -1.285854 2.894207 -3.608936 40 1 0 2.100701 -0.006995 3.944574 41 1 0 0.574755 -0.887546 3.892807 42 1 0 0.582360 0.886841 3.895502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360477 0.000000 3 N 2.364186 1.348573 0.000000 4 C 2.723555 2.327262 1.344937 0.000000 5 C 2.387032 2.720486 2.361699 1.362869 0.000000 6 C 1.407725 2.403642 2.781571 2.404255 1.403236 7 C 2.536591 3.778814 4.270413 3.773501 2.523902 8 Si 3.414099 4.648796 5.334221 5.028724 3.925026 9 C 4.091332 4.984410 5.334301 4.883536 3.962929 10 C 5.120203 6.422904 7.093358 6.655414 5.413349 11 C 3.397130 4.502339 5.536233 5.687108 4.889223 12 Si 3.505424 4.704734 5.310451 4.933537 3.810158 13 C 5.246353 6.460837 6.920841 6.302054 5.040254 14 C 3.753999 4.538596 4.862935 4.479210 3.675899 15 C 3.890288 5.075144 6.040226 6.050958 5.122091 16 C 3.723851 2.456173 1.494447 2.472652 3.735793 17 H 1.067416 2.096711 3.318235 3.790310 3.369170 18 H 2.129512 1.069615 2.061641 3.274287 3.788865 19 H 3.791225 3.276254 2.060924 1.068697 2.129119 20 H 3.369969 3.788768 3.317084 2.100089 1.068884 21 H 3.397046 4.490560 4.702002 3.906695 2.546926 22 H 4.951157 5.810630 6.228552 5.873059 5.024938 23 H 3.632870 4.284738 4.542270 4.198564 3.527098 24 H 4.655900 5.519029 5.656277 4.957509 3.953315 25 H 5.838873 7.092558 7.787876 7.400207 6.215761 26 H 5.582667 6.858812 7.361038 6.734105 5.421636 27 H 5.348997 6.698628 7.484657 7.134439 5.895709 28 H 4.453931 5.496988 6.509663 6.650634 5.847484 29 H 3.485743 4.628170 5.786691 6.029994 5.239554 30 H 2.984638 3.848894 4.903669 5.236020 4.671366 31 H 5.962789 7.127464 7.605799 7.038431 5.849312 32 H 5.656674 6.952372 7.504049 6.917793 5.609189 33 H 5.535081 6.668166 6.924946 6.118601 4.836218 34 H 4.733907 5.485877 5.838292 5.502091 4.749329 35 H 4.090268 4.751123 4.780196 4.134663 3.329009 36 H 3.225563 3.792338 4.173151 4.045511 3.523260 37 H 3.343108 4.394204 5.483431 5.722207 4.992668 38 H 4.367082 5.627892 6.654570 6.659342 5.659952 39 H 4.801486 5.892785 6.819949 6.831284 5.938254 40 H 4.469078 3.330248 2.105737 2.538793 3.900754 41 H 4.033860 2.744226 2.110652 3.161414 4.337001 42 H 4.037395 2.748086 2.110633 3.158303 4.334764 6 7 8 9 10 6 C 0.000000 7 C 1.488909 0.000000 8 Si 2.871389 1.938584 0.000000 9 C 3.453095 3.056757 1.883213 0.000000 10 C 4.437877 3.103921 1.878335 3.081951 0.000000 11 C 3.630155 3.191944 1.884413 3.064911 3.075190 12 Si 2.850033 1.947419 3.353452 4.879505 3.775225 13 C 4.331331 3.093173 4.087697 5.497576 3.651632 14 C 3.210300 3.099270 4.902905 6.135946 5.586457 15 C 3.879710 3.168845 3.831522 5.636043 4.155187 16 C 4.275922 5.764785 6.758259 6.614171 8.551889 17 H 2.155869 2.765140 3.258899 4.273405 4.856795 18 H 3.387021 4.662548 5.341092 5.725326 7.114260 19 H 3.384515 4.650437 5.914146 5.564690 7.477492 20 H 2.150856 2.743182 4.159625 4.042899 5.392333 21 H 2.088697 1.093946 2.421553 3.082100 3.209863 22 H 4.470518 4.020904 2.483082 1.088081 3.291456 23 H 3.182898 3.282843 2.504451 1.088138 4.038481 24 H 3.734117 3.245029 2.499731 1.088041 3.297790 25 H 5.261268 4.042649 2.461649 3.228939 1.088429 26 H 4.659838 3.262977 2.503220 3.343691 1.087200 27 H 4.792545 3.412052 2.507186 4.040716 1.086779 28 H 4.647287 4.101732 2.455997 3.337968 3.155178 29 H 3.869939 3.386629 2.522871 4.028438 3.406815 30 H 3.517071 3.532247 2.511060 3.188481 4.023386 31 H 5.158891 4.041169 5.085800 6.567379 4.579059 32 H 4.784515 3.375661 3.826964 5.276747 2.930787 33 H 4.413861 3.258650 4.387814 5.485379 4.005945 34 H 4.282218 4.047198 5.750802 7.100978 6.205709 35 H 3.275924 3.265065 5.179138 6.143795 5.876836 36 H 3.051866 3.380734 5.132006 6.302380 6.098183 37 H 3.714913 3.400433 4.041689 5.741103 4.750534 38 H 4.343314 3.421728 3.514274 5.392632 3.531689 39 H 4.790694 4.102862 4.867842 6.680583 4.975728 40 H 4.743245 6.205138 7.286659 6.974245 9.034985 41 H 4.736925 6.197487 6.908684 6.618660 8.761946 42 H 4.735501 6.199804 7.310330 7.392539 9.066081 11 12 13 14 15 11 C 0.000000 12 Si 4.178913 0.000000 13 C 5.283532 1.878226 0.000000 14 C 5.638924 1.884947 3.063666 0.000000 15 C 3.808751 1.881399 3.096845 3.072268 0.000000 16 C 6.806224 6.734238 8.363691 6.098985 7.367627 17 H 2.753423 3.443562 5.215621 3.995905 3.308762 18 H 4.835518 5.439530 7.261948 5.261544 5.492871 19 H 6.685371 5.783139 7.005914 5.168158 7.023895 20 H 5.449917 3.984643 4.839715 3.870483 5.556237 21 H 4.040841 2.420714 2.959706 3.381786 3.983957 22 H 3.262687 5.739560 6.253015 7.119301 6.294958 23 H 3.287578 5.199819 6.092668 6.206942 5.943997 24 H 4.023782 5.033497 5.377139 6.196438 6.085818 25 H 3.295851 4.835166 4.695865 6.651180 5.036423 26 H 4.035103 3.886508 3.342003 5.583280 4.656035 27 H 3.268468 3.515257 3.295033 5.396055 3.539306 28 H 1.088940 5.065129 5.939724 6.637862 4.596073 29 H 1.086342 3.851348 5.042188 5.294644 3.035055 30 H 1.086884 4.707695 6.028339 5.904913 4.402171 31 H 6.108880 2.464753 1.088568 3.221530 3.319319 32 H 5.009311 2.512158 1.084953 4.030077 3.315082 33 H 5.844633 2.495052 1.088147 3.295926 4.047213 34 H 6.415799 2.472772 3.223790 1.088216 3.301780 35 H 6.176875 2.504667 3.305856 1.088061 4.030158 36 H 5.585805 2.512853 4.026671 1.087277 3.263579 37 H 3.631939 2.508952 4.053502 3.303234 1.087986 38 H 3.337998 2.507034 3.319751 4.034054 1.086877 39 H 4.849676 2.469140 3.301212 3.252336 1.088390 40 H 7.553170 7.221013 8.722186 6.475569 8.063858 41 H 6.766089 7.322365 8.981309 6.896288 7.816695 42 H 7.235218 6.890230 8.586892 6.060472 7.376685 16 17 18 19 20 16 C 0.000000 17 H 4.552884 0.000000 18 H 2.583432 2.443249 0.000000 19 H 2.617608 4.857335 4.118280 0.000000 20 H 4.572587 4.278567 4.856462 2.443116 0.000000 21 H 6.170658 3.797489 5.464307 4.597443 2.314027 22 H 7.436380 4.993552 6.443339 6.538122 5.115881 23 H 5.716945 3.960458 4.991910 4.856690 3.777288 24 H 6.938717 4.991574 6.371335 5.488933 3.743126 25 H 9.204525 5.520442 7.721040 8.210677 6.209103 26 H 8.834008 5.489331 7.655925 7.451771 5.187735 27 H 8.950684 4.932987 7.320896 8.011202 5.943044 28 H 7.733871 3.808603 5.768873 7.616953 6.338579 29 H 7.048997 2.614820 4.862883 7.073626 5.851505 30 H 6.050094 2.401037 4.061737 6.225751 5.373042 31 H 9.000919 5.877516 7.870373 7.722826 5.672740 32 H 8.980708 5.503653 7.722596 7.662287 5.416199 33 H 8.348454 5.697902 7.565681 6.688694 4.415065 34 H 6.994080 4.854122 6.116668 6.140020 4.888214 35 H 5.982266 4.564089 5.594582 4.645680 3.280256 36 H 5.303446 3.490944 4.403594 4.784251 3.980586 37 H 6.713288 2.619365 4.652124 6.736385 5.615581 38 H 8.013070 3.666286 6.019245 7.654930 6.056954 39 H 8.089434 4.247860 6.258766 7.762262 6.322137 40 H 1.077709 5.395608 3.622588 2.223074 4.539615 41 H 1.079342 4.744826 2.616884 3.353187 5.202583 42 H 1.079345 4.748470 2.624471 3.349116 5.200837 21 22 23 24 25 21 H 0.000000 22 H 4.083137 0.000000 23 H 3.422315 1.751473 0.000000 24 H 2.887111 1.751846 1.758822 0.000000 25 H 4.148684 3.065544 4.238984 3.515912 0.000000 26 H 3.002742 3.653747 4.342686 3.195008 1.750768 27 H 3.676820 4.272753 4.912127 4.323630 1.749551 28 H 4.828888 3.174260 3.697426 4.314774 3.008916 29 H 4.352065 4.302536 4.255739 4.907181 3.762031 30 H 4.410328 3.412717 3.043807 4.221243 4.225321 31 H 3.976889 7.312145 7.140151 6.465386 5.585127 32 H 3.267584 5.878161 6.022002 5.188338 3.890639 33 H 2.759892 6.294749 6.068974 5.158306 5.027790 34 H 4.294364 8.052423 7.236912 7.148418 7.277972 35 H 3.223747 7.181479 6.185007 6.032982 6.944197 36 H 3.869640 7.285517 6.203841 6.490258 7.115916 37 H 4.371189 6.399118 5.867823 6.318488 5.557599 38 H 4.216308 5.892330 5.834696 5.906993 4.284537 39 H 4.805525 7.339366 7.010886 7.072923 5.855744 40 H 6.438194 7.825090 6.075217 7.148763 9.702269 41 H 6.661717 7.321646 5.638549 7.043426 9.308682 42 H 6.686580 8.232948 6.551130 7.755920 9.770846 26 27 28 29 30 26 H 0.000000 27 H 1.758357 0.000000 28 H 4.187959 3.370812 0.000000 29 H 4.385463 3.247718 1.746847 0.000000 30 H 4.903864 4.314451 1.744344 1.764101 0.000000 31 H 4.301861 4.051817 6.762755 5.720100 6.860840 32 H 2.616642 2.462278 5.490709 4.807436 5.886363 33 H 3.438338 3.904379 6.508272 5.766792 6.519995 34 H 6.174730 5.860397 7.374736 5.943191 6.757730 35 H 5.702785 5.843015 7.170325 5.995123 6.399746 36 H 6.236347 5.938141 6.640266 5.211819 5.671878 37 H 5.363953 4.255476 4.500751 2.786872 3.991658 38 H 4.180069 2.775019 3.926429 2.521288 4.123726 39 H 5.386685 4.228107 5.576597 4.007349 5.450374 40 H 9.203914 9.499290 8.473914 7.861803 6.841454 41 H 9.125978 9.205622 7.603873 7.084456 5.891376 42 H 9.381779 9.352814 8.201979 7.325470 6.504215 31 32 33 34 35 31 H 0.000000 32 H 1.749989 0.000000 33 H 1.750662 1.756260 0.000000 34 H 3.003249 4.223874 3.542559 0.000000 35 H 3.552634 4.324278 3.170043 1.750806 0.000000 36 H 4.217562 4.911839 4.315664 1.750394 1.760270 37 H 4.314579 4.327537 4.915320 3.638991 4.296755 38 H 3.637075 3.173117 4.317190 4.291278 4.907811 39 H 3.156082 3.594605 4.304413 3.111378 4.269256 40 H 9.367863 9.380962 8.576324 7.367847 6.181232 41 H 9.674996 9.504861 9.011357 7.820957 6.849814 42 H 9.115935 9.266106 8.643080 6.843728 6.033304 36 37 38 39 40 36 H 0.000000 37 H 3.125191 0.000000 38 H 4.286971 1.758608 0.000000 39 H 3.508155 1.748285 1.749647 0.000000 40 H 5.768926 7.500994 8.732493 8.771615 0.000000 41 H 6.101961 7.103753 8.358042 8.604630 1.762544 42 H 5.148359 6.649361 8.107039 7.989764 1.762587 41 42 41 H 0.000000 42 H 1.774405 0.000000 Interatomic angles: C1-C2-N3=121.547 C2-N3-C4=119.5432 N3-C4-C5=121.425 C2-C1-C6=120.5148 C1-C6-C7=122.2317 C6-C7-Si8=113.1545 C7-Si8-C9=106.2172 C7-Si8-C10=108.8095 C9-Si8-C10=110.0356 C7-Si8-C11=113.21 C9-Si8-C11=108.8758 C10-Si8-C11=109.6253 C6-C7-Si12=111.3729 Si8-C7-Si12=119.3002 C7-Si12-C13=107.8927 C7-Si12-C14=107.9289 C13-Si12-C14=109.0003 C7-Si12-C15=111.7005 C13-Si12-C15=110.916 C14-Si12-C15=109.3164 C2-N3-C16=119.4336 C4-N3-C16=121.0232 C2-C1-H17=118.9514 C6-C1-H17=120.5314 C1-C2-H18=121.944 N3-C2-H18=116.5089 N3-C4-H19=116.8071 C5-C4-H19=121.7677 C4-C5-H20=118.9541 C6-C7-H21=106.9386 Si8-C7-H21=102.3767 Si12-C7-H21=101.7916 Si8-C9-H22=110.5011 Si8-C9-H23=112.0973 H22-C9-H23=107.1865 Si8-C9-H24=111.7466 H22-C9-H24=107.2265 H23-C9-H24=107.8438 Si8-C10-H25=109.2327 Si8-C10-H26=112.3936 H25-C10-H26=107.1661 Si8-C10-H27=112.7186 H25-C10-H27=107.0882 H26-C10-H27=107.9615 Si8-C11-H28=108.3954 Si8-C11-H29=113.5176 H28-C11-H29=106.8434 Si8-C11-H30=112.5835 H28-C11-H30=106.5842 H29-C11-H30=108.5332 Si12-C13-H31=109.4599 Si12-C13-H32=113.2083 H31-C13-H32=107.2475 Si12-C13-H33=111.732 H31-C13-H33=107.0792 H32-C13-H33=107.8373 Si12-C14-H34=109.6176 Si12-C14-H35=111.998 H34-C14-H35=107.1232 Si12-C14-H36=112.6611 H34-C14-H36=107.1426 H35-C14-H36=108.0345 Si12-C15-H37=112.5729 Si12-C15-H38=112.4877 H37-C15-H38=107.92 Si12-C15-H39=109.5791 H37-C15-H39=106.8931 H38-C15-H39=107.0925 N3-C16-H40=108.8232 N3-C16-H41=109.1166 H40-C16-H41=109.5927 N3-C16-H42=109.1149 H40-C16-H42=109.5964 H41-C16-H42=110.5677 Stoichiometry C13H26NSi2(1+) Framework group C1[X(C13H26NSi2)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.400851 -0.147578 0.950541 2 6 0 2.752343 -0.154869 1.106463 3 7 0 3.584795 -0.025541 0.053398 4 6 0 3.073646 0.115753 -1.182571 5 6 0 1.727915 0.131701 -1.397427 6 6 0 0.829524 0.004388 -0.327028 7 6 0 -0.643661 0.007781 -0.542820 8 14 0 -1.490481 -1.664234 -0.047471 9 6 0 -0.690337 -2.994957 -1.113040 10 6 0 -3.325811 -1.550355 -0.430531 11 6 0 -1.249204 -2.109770 1.767548 12 14 0 -1.441611 1.687866 0.034270 13 6 0 -2.930973 2.025003 -1.059291 14 6 0 -0.168679 3.053823 -0.224242 15 6 0 -1.938334 1.635252 1.848150 16 6 0 5.062071 -0.041969 0.278696 17 1 0 0.780633 -0.249929 1.813230 18 1 0 3.210662 -0.265210 2.066591 19 1 0 3.772732 0.212265 -1.985115 20 1 0 1.364713 0.241398 -2.396709 21 1 0 -0.807345 0.042257 -1.623902 22 1 0 -1.141777 -3.964818 -0.914313 23 1 0 0.375729 -3.090275 -0.916920 24 1 0 -0.817229 -2.791868 -2.174401 25 1 0 -3.780694 -2.530594 -0.300568 26 1 0 -3.516652 -1.241365 -1.455279 27 1 0 -3.850582 -0.864737 0.229494 28 1 0 -1.890752 -2.958019 2.001389 29 1 0 -1.523059 -1.310353 2.450245 30 1 0 -0.231469 -2.420085 1.989438 31 1 0 -3.332101 3.011079 -0.831848 32 1 0 -3.735113 1.310347 -0.918760 33 1 0 -2.664653 2.023892 -2.114343 34 1 0 -0.623318 4.020736 -0.017849 35 1 0 0.195193 3.083159 -1.249236 36 1 0 0.690261 2.956250 0.435208 37 1 0 -1.094137 1.442731 2.506923 38 1 0 -2.697781 0.884276 2.049586 39 1 0 -2.354541 2.597520 2.140389 40 1 0 5.559868 0.067640 -0.670851 41 1 0 5.340823 -0.983431 0.726944 42 1 0 5.330199 0.779856 0.924991 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5554080 0.3057635 0.2447521 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -68.47568 -68.47473 -15.75944 -11.41888 -11.41753 Alpha occ. eigenvalues -- -11.39127 -11.37801 -11.34704 -11.34623 -11.27474 Alpha occ. eigenvalues -- -11.23942 -11.23847 -11.23827 -11.23476 -11.23343 Alpha occ. eigenvalues -- -11.23201 -6.20611 -6.20511 -4.30837 -4.30799 Alpha occ. eigenvalues -- -4.30790 -4.30732 -4.30704 -4.30688 -1.50995 Alpha occ. eigenvalues -- -1.29866 -1.23357 -1.16778 -1.09877 -1.06726 Alpha occ. eigenvalues -- -1.06351 -1.05694 -1.02933 -1.02745 -1.02495 Alpha occ. eigenvalues -- -1.02152 -0.98843 -0.88967 -0.87284 -0.82511 Alpha occ. eigenvalues -- -0.81543 -0.79696 -0.76958 -0.75121 -0.73806 Alpha occ. eigenvalues -- -0.71737 -0.70748 -0.69525 -0.68254 -0.67465 Alpha occ. eigenvalues -- -0.67217 -0.66531 -0.66204 -0.65819 -0.65246 Alpha occ. eigenvalues -- -0.64045 -0.63626 -0.63332 -0.63046 -0.62894 Alpha occ. eigenvalues -- -0.62424 -0.58757 -0.57050 -0.53727 -0.53417 Alpha occ. eigenvalues -- -0.53335 -0.53053 -0.52366 -0.48828 Alpha virt. eigenvalues -- -0.07166 -0.02899 0.08581 0.11365 0.12010 Alpha virt. eigenvalues -- 0.13481 0.14181 0.14695 0.14837 0.14951 Alpha virt. eigenvalues -- 0.15691 0.16397 0.16920 0.17315 0.18880 Alpha virt. eigenvalues -- 0.19439 0.19749 0.20064 0.20720 0.21237 Alpha virt. eigenvalues -- 0.21621 0.21871 0.22680 0.22829 0.23181 Alpha virt. eigenvalues -- 0.23935 0.25312 0.26126 0.26692 0.27128 Alpha virt. eigenvalues -- 0.27837 0.28347 0.29340 0.30393 0.30943 Alpha virt. eigenvalues -- 0.31617 0.32622 0.33276 0.35305 0.37475 Alpha virt. eigenvalues -- 0.38784 0.39638 0.42976 0.53588 0.54361 Alpha virt. eigenvalues -- 0.54822 0.55575 0.56342 0.57747 0.58439 Alpha virt. eigenvalues -- 0.59380 0.61390 0.62186 0.67165 0.68419 Alpha virt. eigenvalues -- 0.71133 0.72515 0.75415 0.76726 0.77678 Alpha virt. eigenvalues -- 0.78781 0.81561 0.83705 0.84617 0.85203 Alpha virt. eigenvalues -- 0.85795 0.86415 0.86512 0.88353 0.90384 Alpha virt. eigenvalues -- 0.90890 0.92983 0.93473 0.97338 0.98028 Alpha virt. eigenvalues -- 0.99657 1.00684 1.01655 1.03287 1.04920 Alpha virt. eigenvalues -- 1.05633 1.06618 1.08075 1.09479 1.09800 Alpha virt. eigenvalues -- 1.09889 1.10648 1.11281 1.11762 1.13316 Alpha virt. eigenvalues -- 1.13501 1.13987 1.15732 1.16915 1.16989 Alpha virt. eigenvalues -- 1.18092 1.18801 1.19129 1.20169 1.20691 Alpha virt. eigenvalues -- 1.22731 1.23486 1.24459 1.25059 1.26236 Alpha virt. eigenvalues -- 1.26734 1.27242 1.27719 1.28015 1.28720 Alpha virt. eigenvalues -- 1.30073 1.30774 1.31088 1.32529 1.33061 Alpha virt. eigenvalues -- 1.33578 1.35547 1.36294 1.36789 1.38278 Alpha virt. eigenvalues -- 1.38582 1.40699 1.41044 1.42055 1.43970 Alpha virt. eigenvalues -- 1.46252 1.49684 1.53865 1.54912 1.62415 Alpha virt. eigenvalues -- 1.70463 1.80954 1.84654 1.88781 2.01214 Alpha virt. eigenvalues -- 2.04550 2.06860 2.08035 2.09714 2.12610 Alpha virt. eigenvalues -- 2.15521 2.20735 2.26424 2.49334 2.71828 Alpha virt. eigenvalues -- 2.74910 3.08047 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.304022 0.508044 -0.036159 0.000964 -0.087187 0.378843 2 C 0.508044 4.879135 0.239122 -0.101699 0.000411 -0.104829 3 N -0.036159 0.239122 7.563405 0.242938 -0.036940 -0.032389 4 C 0.000964 -0.101699 0.242938 4.889159 0.482172 -0.107789 5 C -0.087187 0.000411 -0.036940 0.482172 5.270371 0.400399 6 C 0.378843 -0.104829 -0.032389 -0.107789 0.400399 5.399025 7 C -0.053641 0.001120 0.000046 0.002391 -0.056681 0.242132 8 Si -0.009533 0.000693 0.000005 -0.000181 0.000672 -0.062792 9 C -0.000098 -0.000019 0.000000 -0.000002 0.000125 -0.000018 10 C -0.000004 0.000000 0.000000 0.000000 -0.000006 0.000777 11 C -0.000965 -0.000033 0.000000 0.000002 -0.000008 -0.000911 12 Si -0.007486 0.000306 0.000031 -0.000240 -0.000872 -0.063709 13 C 0.000001 0.000000 0.000000 0.000000 -0.000004 0.000828 14 C -0.000514 -0.000089 0.000000 0.000028 0.000199 -0.004143 15 C 0.000066 0.000006 0.000000 0.000001 -0.000006 -0.000104 16 C 0.001280 -0.049477 0.147079 -0.044022 0.002033 -0.000239 17 H 0.385699 -0.025674 0.002123 -0.000066 0.002068 -0.023047 18 H -0.026585 0.379873 -0.031836 0.002033 -0.000447 0.002677 19 H -0.000495 0.002129 -0.032988 0.377672 -0.025963 0.002776 20 H 0.002226 -0.000075 0.002191 -0.026669 0.390406 -0.025326 21 H 0.003720 -0.000095 -0.000001 0.000479 -0.002825 -0.060500 22 H -0.000001 0.000000 0.000000 0.000000 0.000001 0.000038 23 H 0.000341 -0.000005 -0.000005 0.000028 0.000364 0.001566 24 H 0.000017 0.000000 0.000000 0.000001 0.000049 0.000152 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000008 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000003 27 H -0.000001 0.000000 0.000000 0.000000 0.000000 -0.000012 28 H 0.000048 0.000000 0.000000 0.000000 0.000000 0.000010 29 H -0.000265 -0.000002 0.000000 0.000000 -0.000001 0.000115 30 H -0.000023 0.000024 -0.000001 -0.000001 0.000003 0.000529 31 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000010 32 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000004 33 H 0.000000 0.000000 0.000000 0.000000 -0.000003 -0.000009 34 H 0.000006 0.000000 0.000000 0.000000 0.000008 0.000114 35 H 0.000087 -0.000004 -0.000001 0.000033 0.000766 0.000402 36 H 0.001137 0.000166 -0.000009 -0.000015 0.000124 0.001341 37 H 0.000271 0.000016 0.000000 0.000000 0.000003 0.000153 38 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000032 39 H -0.000002 0.000000 0.000000 0.000000 0.000000 0.000002 40 H -0.000043 0.002056 -0.025590 -0.001004 0.000235 -0.000004 41 H 0.000059 -0.001813 -0.031657 0.000822 -0.000059 0.000013 42 H 0.000050 -0.001832 -0.031686 0.000788 -0.000059 0.000012 7 8 9 10 11 12 1 C -0.053641 -0.009533 -0.000098 -0.000004 -0.000965 -0.007486 2 C 0.001120 0.000693 -0.000019 0.000000 -0.000033 0.000306 3 N 0.000046 0.000005 0.000000 0.000000 0.000000 0.000031 4 C 0.002391 -0.000181 -0.000002 0.000000 0.000002 -0.000240 5 C -0.056681 0.000672 0.000125 -0.000006 -0.000008 -0.000872 6 C 0.242132 -0.062792 -0.000018 0.000777 -0.000911 -0.063709 7 C 6.018862 0.285715 -0.022850 -0.017419 -0.015728 0.279109 8 Si 0.285715 11.421390 0.348356 0.338611 0.332511 -0.009207 9 C -0.022850 0.348356 5.604270 -0.019185 -0.021740 0.000527 10 C -0.017419 0.338611 -0.019185 5.628441 -0.018587 0.001137 11 C -0.015728 0.332511 -0.021740 -0.018587 5.640475 -0.000848 12 Si 0.279109 -0.009207 0.000527 0.001137 -0.000848 11.428555 13 C -0.017308 -0.000997 -0.000001 -0.001152 0.000003 0.346107 14 C -0.019145 0.000567 -0.000001 0.000001 -0.000001 0.345351 15 C -0.018416 0.001413 0.000001 -0.000602 -0.000812 0.331820 16 C 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 17 H -0.000783 -0.001998 -0.000004 0.000001 0.000032 -0.000101 18 H -0.000023 0.000010 0.000000 0.000000 0.000001 0.000006 19 H -0.000031 0.000004 0.000000 0.000000 0.000000 0.000005 20 H -0.001543 0.000051 0.000007 0.000000 0.000000 0.000153 21 H 0.378989 -0.020776 -0.001475 -0.000323 0.000610 -0.023321 22 H 0.000809 -0.023593 0.365243 -0.000343 -0.000170 -0.000010 23 H -0.000967 -0.024237 0.360639 0.000698 -0.000347 -0.000009 24 H -0.000254 -0.024659 0.362542 -0.000337 0.000722 -0.000107 25 H 0.000647 -0.023212 -0.000593 0.362517 -0.000334 0.000119 26 H -0.000573 -0.022446 -0.000297 0.362928 0.000675 -0.000958 27 H -0.000433 -0.026566 0.000649 0.362439 -0.000315 0.002128 28 H 0.000590 -0.022689 -0.000128 -0.000884 0.364500 0.000072 29 H -0.000435 -0.026006 0.000657 -0.000058 0.362656 0.000401 30 H -0.000347 -0.025886 -0.000603 0.000705 0.361636 0.000030 31 H 0.000673 0.000064 0.000000 0.000019 0.000000 -0.023754 32 H -0.000042 0.000056 0.000001 -0.000013 0.000001 -0.025690 33 H -0.000721 -0.000004 0.000000 0.000032 0.000000 -0.023882 34 H 0.000681 -0.000006 0.000000 0.000000 0.000000 -0.022795 35 H -0.000331 -0.000031 0.000000 0.000000 0.000000 -0.023716 36 H -0.000795 -0.000047 0.000000 0.000000 0.000000 -0.025429 37 H -0.000476 -0.000534 0.000000 0.000010 -0.000031 -0.024028 38 H -0.000590 0.002488 0.000001 0.000095 -0.000240 -0.026930 39 H 0.000649 0.000086 0.000000 0.000000 0.000017 -0.022395 40 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 41 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000001 -0.000514 0.000066 0.001280 0.385699 -0.026585 2 C 0.000000 -0.000089 0.000006 -0.049477 -0.025674 0.379873 3 N 0.000000 0.000000 0.000000 0.147079 0.002123 -0.031836 4 C 0.000000 0.000028 0.000001 -0.044022 -0.000066 0.002033 5 C -0.000004 0.000199 -0.000006 0.002033 0.002068 -0.000447 6 C 0.000828 -0.004143 -0.000104 -0.000239 -0.023047 0.002677 7 C -0.017308 -0.019145 -0.018416 0.000001 -0.000783 -0.000023 8 Si -0.000997 0.000567 0.001413 0.000000 -0.001998 0.000010 9 C -0.000001 -0.000001 0.000001 0.000000 -0.000004 0.000000 10 C -0.001152 0.000001 -0.000602 0.000000 0.000001 0.000000 11 C 0.000003 -0.000001 -0.000812 0.000000 0.000032 0.000001 12 Si 0.346107 0.345351 0.331820 0.000000 -0.000101 0.000006 13 C 5.619184 -0.020311 -0.017709 0.000000 0.000001 0.000000 14 C -0.020311 5.611303 -0.021419 0.000000 -0.000077 0.000000 15 C -0.017709 -0.021419 5.631305 0.000000 0.000759 0.000000 16 C 0.000000 0.000000 0.000000 5.203621 -0.000039 -0.001415 17 H 0.000001 -0.000077 0.000759 -0.000039 0.343821 -0.001153 18 H 0.000000 0.000000 0.000000 -0.001415 -0.001153 0.345232 19 H 0.000000 0.000000 0.000000 -0.001477 0.000000 -0.000003 20 H -0.000004 0.000005 0.000000 -0.000036 -0.000019 0.000000 21 H -0.001565 -0.000470 0.000679 0.000000 -0.000005 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 -0.000004 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000029 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000107 0.000000 0.000012 0.000000 0.000000 0.000000 27 H -0.000343 0.000001 0.000038 0.000000 -0.000001 0.000000 28 H 0.000000 0.000000 0.000004 0.000000 0.000033 0.000000 29 H 0.000000 0.000000 0.000465 0.000000 0.001011 0.000000 30 H 0.000000 0.000000 0.000016 0.000000 0.000353 0.000004 31 H 0.362335 -0.000579 -0.000218 0.000000 0.000000 0.000000 32 H 0.363475 0.000651 -0.000324 0.000000 0.000000 0.000000 33 H 0.361493 -0.000319 0.000669 0.000000 0.000000 0.000000 34 H -0.000452 0.365647 -0.000203 0.000000 0.000001 0.000000 35 H -0.000262 0.361146 0.000712 0.000000 0.000001 0.000000 36 H 0.000730 0.361395 -0.000366 0.000000 0.000007 0.000000 37 H 0.000653 -0.000342 0.360531 0.000000 0.001599 -0.000001 38 H -0.000306 0.000672 0.363020 0.000000 -0.000031 0.000000 39 H -0.000412 -0.000409 0.363237 0.000000 -0.000004 0.000000 40 H 0.000000 0.000000 0.000000 0.377596 0.000000 0.000014 41 H 0.000000 0.000000 0.000000 0.371873 0.000001 0.000071 42 H 0.000000 0.000000 0.000000 0.371848 0.000001 0.000056 19 20 21 22 23 24 1 C -0.000495 0.002226 0.003720 -0.000001 0.000341 0.000017 2 C 0.002129 -0.000075 -0.000095 0.000000 -0.000005 0.000000 3 N -0.032988 0.002191 -0.000001 0.000000 -0.000005 0.000000 4 C 0.377672 -0.026669 0.000479 0.000000 0.000028 0.000001 5 C -0.025963 0.390406 -0.002825 0.000001 0.000364 0.000049 6 C 0.002776 -0.025326 -0.060500 0.000038 0.001566 0.000152 7 C -0.000031 -0.001543 0.378989 0.000809 -0.000967 -0.000254 8 Si 0.000004 0.000051 -0.020776 -0.023593 -0.024237 -0.024659 9 C 0.000000 0.000007 -0.001475 0.365243 0.360639 0.362542 10 C 0.000000 0.000000 -0.000323 -0.000343 0.000698 -0.000337 11 C 0.000000 0.000000 0.000610 -0.000170 -0.000347 0.000722 12 Si 0.000005 0.000153 -0.023321 -0.000010 -0.000009 -0.000107 13 C 0.000000 -0.000004 -0.001565 0.000000 0.000000 0.000000 14 C 0.000000 0.000005 -0.000470 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000679 0.000000 0.000000 0.000000 16 C -0.001477 -0.000036 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 -0.000019 -0.000005 0.000000 -0.000004 0.000000 18 H -0.000003 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.346067 -0.001331 -0.000001 0.000000 0.000000 0.000000 20 H -0.001331 0.357024 0.000749 0.000000 0.000006 0.000015 21 H -0.000001 0.000749 0.491433 0.000011 0.000038 0.000988 22 H 0.000000 0.000000 0.000011 0.478437 -0.022457 -0.021227 23 H 0.000000 0.000006 0.000038 -0.022457 0.516160 -0.023328 24 H 0.000000 0.000015 0.000988 -0.021227 -0.023328 0.500251 25 H 0.000000 0.000000 -0.000010 0.000417 -0.000004 0.000016 26 H 0.000000 0.000000 0.000651 0.000012 -0.000006 0.000310 27 H 0.000000 0.000000 0.000015 -0.000008 -0.000007 -0.000007 28 H 0.000000 0.000000 -0.000007 0.000266 0.000007 -0.000008 29 H 0.000000 0.000000 -0.000004 -0.000005 -0.000010 -0.000007 30 H 0.000000 0.000000 -0.000010 0.000025 0.000594 -0.000001 31 H 0.000000 0.000000 0.000021 0.000000 0.000000 0.000000 32 H 0.000000 0.000000 0.000077 0.000000 0.000000 0.000000 33 H 0.000000 -0.000001 0.001364 0.000000 0.000000 0.000000 34 H 0.000000 0.000000 -0.000001 0.000000 0.000000 0.000000 35 H 0.000000 0.000062 0.000259 0.000000 0.000000 0.000000 36 H 0.000000 -0.000005 0.000011 0.000000 0.000000 0.000000 37 H 0.000000 0.000000 -0.000004 0.000000 0.000000 0.000000 38 H 0.000000 0.000000 -0.000008 0.000000 0.000000 0.000000 39 H 0.000000 0.000000 -0.000008 0.000000 0.000000 0.000000 40 H 0.000996 0.000001 0.000000 0.000000 0.000000 0.000000 41 H 0.000009 0.000001 0.000000 0.000000 0.000000 0.000000 42 H 0.000006 0.000000 0.000000 0.000000 0.000000 0.000000 25 26 27 28 29 30 1 C 0.000000 0.000000 -0.000001 0.000048 -0.000265 -0.000023 2 C 0.000000 0.000000 0.000000 0.000000 -0.000002 0.000024 3 N 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000001 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000001 5 C 0.000000 0.000000 0.000000 0.000000 -0.000001 0.000003 6 C -0.000008 -0.000003 -0.000012 0.000010 0.000115 0.000529 7 C 0.000647 -0.000573 -0.000433 0.000590 -0.000435 -0.000347 8 Si -0.023212 -0.022446 -0.026566 -0.022689 -0.026006 -0.025886 9 C -0.000593 -0.000297 0.000649 -0.000128 0.000657 -0.000603 10 C 0.362517 0.362928 0.362439 -0.000884 -0.000058 0.000705 11 C -0.000334 0.000675 -0.000315 0.364500 0.362656 0.361636 12 Si 0.000119 -0.000958 0.002128 0.000072 0.000401 0.000030 13 C 0.000029 0.000107 -0.000343 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000001 0.000000 0.000000 0.000000 15 C 0.000000 0.000012 0.000038 0.000004 0.000465 0.000016 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 -0.000001 0.000033 0.001011 0.000353 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000004 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H -0.000010 0.000651 0.000015 -0.000007 -0.000004 -0.000010 22 H 0.000417 0.000012 -0.000008 0.000266 -0.000005 0.000025 23 H -0.000004 -0.000006 -0.000007 0.000007 -0.000010 0.000594 24 H 0.000016 0.000310 -0.000007 -0.000008 -0.000007 -0.000001 25 H 0.477014 -0.021146 -0.021884 0.000503 0.000006 -0.000013 26 H -0.021146 0.489012 -0.022437 0.000002 -0.000008 -0.000008 27 H -0.021884 -0.022437 0.491209 0.000035 0.000187 -0.000003 28 H 0.000503 0.000002 0.000035 0.471416 -0.021216 -0.022564 29 H 0.000006 -0.000008 0.000187 -0.021216 0.491371 -0.023074 30 H -0.000013 -0.000008 -0.000003 -0.022564 -0.023074 0.513089 31 H 0.000000 0.000005 0.000006 0.000000 0.000000 0.000000 32 H 0.000043 0.000520 0.001248 0.000000 -0.000001 0.000000 33 H -0.000001 0.000088 -0.000002 0.000000 0.000000 0.000000 34 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 35 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 36 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 37 H 0.000000 0.000000 -0.000006 0.000001 0.000466 -0.000004 38 H -0.000002 -0.000009 0.001164 0.000008 0.001145 0.000000 39 H 0.000000 0.000000 -0.000002 0.000000 0.000020 0.000000 40 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 41 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 32 33 34 35 36 1 C 0.000000 0.000000 0.000000 0.000006 0.000087 0.001137 2 C 0.000000 0.000000 0.000000 0.000000 -0.000004 0.000166 3 N 0.000000 0.000000 0.000000 0.000000 -0.000001 -0.000009 4 C 0.000000 0.000000 0.000000 0.000000 0.000033 -0.000015 5 C 0.000000 0.000000 -0.000003 0.000008 0.000766 0.000124 6 C -0.000010 -0.000004 -0.000009 0.000114 0.000402 0.001341 7 C 0.000673 -0.000042 -0.000721 0.000681 -0.000331 -0.000795 8 Si 0.000064 0.000056 -0.000004 -0.000006 -0.000031 -0.000047 9 C 0.000000 0.000001 0.000000 0.000000 0.000000 0.000000 10 C 0.000019 -0.000013 0.000032 0.000000 0.000000 0.000000 11 C 0.000000 0.000001 0.000000 0.000000 0.000000 0.000000 12 Si -0.023754 -0.025690 -0.023882 -0.022795 -0.023716 -0.025429 13 C 0.362335 0.363475 0.361493 -0.000452 -0.000262 0.000730 14 C -0.000579 0.000651 -0.000319 0.365647 0.361146 0.361395 15 C -0.000218 -0.000324 0.000669 -0.000203 0.000712 -0.000366 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000001 0.000001 0.000007 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 -0.000001 0.000000 0.000062 -0.000005 21 H 0.000021 0.000077 0.001364 -0.000001 0.000259 0.000011 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000043 -0.000001 0.000000 0.000000 0.000000 26 H 0.000005 0.000520 0.000088 0.000000 0.000000 0.000000 27 H 0.000006 0.001248 -0.000002 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 -0.000001 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 H 0.480234 -0.020698 -0.021713 0.000506 0.000008 -0.000008 32 H -0.020698 0.477224 -0.021688 -0.000005 -0.000009 -0.000007 33 H -0.021713 -0.021688 0.498569 0.000020 0.000333 -0.000008 34 H 0.000506 -0.000005 0.000020 0.474998 -0.021586 -0.022273 35 H 0.000008 -0.000009 0.000333 -0.021586 0.506606 -0.023825 36 H -0.000008 -0.000007 -0.000008 -0.022273 -0.023825 0.516267 37 H -0.000008 -0.000004 -0.000007 0.000016 -0.000006 0.000448 38 H -0.000001 0.000279 -0.000004 -0.000009 -0.000007 -0.000006 39 H 0.000289 0.000017 -0.000004 0.000356 -0.000003 0.000010 40 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 41 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 37 38 39 40 41 42 1 C 0.000271 0.000000 -0.000002 -0.000043 0.000059 0.000050 2 C 0.000016 0.000000 0.000000 0.002056 -0.001813 -0.001832 3 N 0.000000 0.000000 0.000000 -0.025590 -0.031657 -0.031686 4 C 0.000000 0.000000 0.000000 -0.001004 0.000822 0.000788 5 C 0.000003 0.000000 0.000000 0.000235 -0.000059 -0.000059 6 C 0.000153 0.000032 0.000002 -0.000004 0.000013 0.000012 7 C -0.000476 -0.000590 0.000649 0.000000 0.000000 0.000000 8 Si -0.000534 0.002488 0.000086 0.000000 0.000000 0.000000 9 C 0.000000 0.000001 0.000000 0.000000 0.000000 0.000000 10 C 0.000010 0.000095 0.000000 0.000000 0.000000 0.000000 11 C -0.000031 -0.000240 0.000017 0.000000 0.000000 0.000000 12 Si -0.024028 -0.026930 -0.022395 0.000000 0.000000 0.000000 13 C 0.000653 -0.000306 -0.000412 0.000000 0.000000 0.000000 14 C -0.000342 0.000672 -0.000409 0.000000 0.000000 0.000000 15 C 0.360531 0.363020 0.363237 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.377596 0.371873 0.371848 17 H 0.001599 -0.000031 -0.000004 0.000000 0.000001 0.000001 18 H -0.000001 0.000000 0.000000 0.000014 0.000071 0.000056 19 H 0.000000 0.000000 0.000000 0.000996 0.000009 0.000006 20 H 0.000000 0.000000 0.000000 0.000001 0.000001 0.000000 21 H -0.000004 -0.000008 -0.000008 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 -0.000002 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 -0.000009 0.000000 0.000000 0.000000 0.000000 27 H -0.000006 0.001164 -0.000002 0.000000 0.000000 0.000000 28 H 0.000001 0.000008 0.000000 0.000000 0.000000 0.000000 29 H 0.000466 0.001145 0.000020 0.000000 0.000000 0.000000 30 H -0.000004 0.000000 0.000000 0.000000 0.000000 0.000000 31 H -0.000008 -0.000001 0.000289 0.000000 0.000000 0.000000 32 H -0.000004 0.000279 0.000017 0.000000 0.000000 0.000000 33 H -0.000007 -0.000004 -0.000004 0.000000 0.000000 0.000000 34 H 0.000016 -0.000009 0.000356 0.000000 0.000000 0.000000 35 H -0.000006 -0.000007 -0.000003 0.000000 0.000000 0.000000 36 H 0.000448 -0.000006 0.000010 0.000000 0.000000 0.000000 37 H 0.514041 -0.023283 -0.022511 0.000000 0.000000 0.000000 38 H -0.023283 0.487973 -0.021681 0.000000 0.000000 0.000000 39 H -0.022511 -0.021681 0.474615 0.000000 0.000000 0.000000 40 H 0.000000 0.000000 0.000000 0.419418 -0.020383 -0.020414 41 H 0.000000 0.000000 0.000000 -0.020383 0.424760 -0.024577 42 H 0.000000 0.000000 0.000000 -0.020414 -0.024577 0.424586 Mulliken atomic charges: 1 1 C -0.363880 2 C 0.272543 3 N -0.937679 4 C 0.282177 5 C -0.339349 6 C 0.053914 7 C -0.982884 8 Si 1.592707 9 C -0.976002 10 C -0.999498 11 C -1.002770 12 Si 1.589630 13 C -0.994118 14 C -0.979146 15 C -0.994573 16 C -0.378626 17 H 0.315497 18 H 0.331485 19 H 0.332628 20 H 0.302114 21 H 0.231315 22 H 0.222554 23 H 0.190944 24 H 0.204872 25 H 0.225898 26 H 0.213569 27 H 0.212908 28 H 0.230001 29 H 0.212593 30 H 0.195529 31 H 0.222828 32 H 0.224893 33 H 0.205798 34 H 0.224980 35 H 0.199368 36 H 0.191155 37 H 0.193041 38 H 0.216231 39 H 0.228134 40 H 0.267120 41 H 0.280881 42 H 0.281218 Sum of Mulliken charges= 1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.048383 2 C 0.604027 3 N -0.937679 4 C 0.614805 5 C -0.037235 6 C 0.053914 7 C -0.751569 8 Si 1.592707 9 C -0.357631 10 C -0.347123 11 C -0.364648 12 Si 1.589630 13 C -0.340599 14 C -0.363644 15 C -0.357167 16 C 0.450593 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 H 0.000000 25 H 0.000000 26 H 0.000000 27 H 0.000000 28 H 0.000000 29 H 0.000000 30 H 0.000000 31 H 0.000000 32 H 0.000000 33 H 0.000000 34 H 0.000000 35 H 0.000000 36 H 0.000000 37 H 0.000000 38 H 0.000000 39 H 0.000000 40 H 0.000000 41 H 0.000000 42 H 0.000000 Sum of Mulliken charges= 1.00000 Electronic spatial extent (au): = 5035.2102 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 9.9103 Y= -0.0067 Z= -0.1252 Tot= 9.9111 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.8706 YY= -110.2479 ZZ= -102.9194 XY= -0.2254 XZ= 0.6785 YZ= -1.4770 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 35.8087 YY= -21.5686 ZZ= -14.2401 XY= -0.2254 XZ= 0.6785 YZ= -1.4770 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 265.4046 YYY= 0.4824 ZZZ= -10.6030 XYY= -21.3098 XXY= -3.8033 XXZ= 7.6809 XZZ= 32.9997 YZZ= 2.7957 YYZ= 6.8120 XYZ= -5.0871 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2672.9141 YYYY= -1971.4450 ZZZZ= -828.4864 XXXY= 0.2815 XXXZ= 5.8426 YYYX= -6.2565 YYYZ= -1.0092 ZZZX= 5.6914 ZZZY= -8.4075 XXYY= -957.0768 XXZZ= -705.5662 YYZZ= -498.8314 XXYZ= -9.7654 YYXZ= -0.8365 ZZXY= 5.2666 N-N= 1.426449991092D+03 E-N=-5.500470238865D+03 KE= 1.127989860392D+03 1\1\ CHEMISTRY CLUSTER KIRKLAND-KNET3\Scan\RHF\3-21G*\C13H26N1Si2(1+)\ KHASSALL\03-Feb-2006\1\\#RHF/3-21G* OPT=(GRAD,CALCFC,LOOSE)\\4-BisTMS Pyridine NMe+\\1,1\C\C,1,r1\N,2,r2,1,a1\C,3,r3,2,a2,1,d1,0\C,4,r4,3,a3 ,2,d2,0\C,1,r5,2,a4,3,d3,0\C,6,r6,1,a5,2,d4,0\Si,7,r7,6,a6,1,d5,0\C,8, r8,7,a7,6,d6,0\C,8,r9,7,a8,6,d7,0\C,8,r10,7,a9,6,d8,0\Si,7,r11,6,a10,1 ,d9,0\C,12,r12,7,a11,6,d10,0\C,12,r13,7,a12,6,d11,0\C,12,r14,7,a13,6,d 12,0\C,3,r15,2,a14,1,d13,0\H,1,r16,2,a15,3,d14,0\H,2,r17,1,a16,6,d15,0 \H,4,r18,3,a17,2,d16,0\H,5,r19,4,a18,3,d17,0\H,7,r20,6,a19,1,d18,0\H,9 ,r21,8,a20,7,d19,0\H,9,r22,8,a21,7,d20,0\H,9,r23,8,a22,7,d21,0\H,10,r2 4,8,a23,7,d22,0\H,10,r25,8,a24,7,d23,0\H,10,r26,8,a25,7,d24,0\H,11,r27 ,8,a26,7,d25,0\H,11,r28,8,a27,7,d26,0\H,11,r29,8,a28,7,d27,0\H,13,r30, 12,a29,7,d28,0\H,13,r31,12,a30,7,d29,0\H,13,r32,12,a31,7,d30,0\H,14,r3 3,12,a32,7,d31,0\H,14,r34,12,a33,7,d32,0\H,14,r35,12,a34,7,d33,0\H,15, r36,12,a35,7,d34,0\H,15,r37,12,a36,7,d35,0\H,15,r38,12,a37,7,d36,0\H,1 6,r39,3,a38,2,d37,0\H,16,r40,3,a39,2,d38,0\H,16,r41,3,a40,2,d39,0\\r1= 1.36047705\r2=1.34857283\r3=1.34493682\r4=1.36286873\r5=1.4077251\r6=1 .48890948\r7=1.93858392\r8=1.88321315\r9=1.87833495\r10=1.88441288\r11 =1.94741948\r12=1.87822603\r13=1.88494721\r14=1.88139947\r15=1.4944474 1\r16=1.06741607\r17=1.06961505\r18=1.06869734\r19=1.06888392\r20=1.09 394634\r21=1.08808097\r22=1.08813825\r23=1.08804147\r24=1.08842888\r25 =1.08719951\r26=1.08677944\r27=1.08894022\r28=1.08634184\r29=1.0868835 2\r30=1.08856824\r31=1.08495313\r32=1.08814674\r33=1.08821613\r34=1.08 806086\r35=1.08727737\r36=1.0879857\r37=1.08687748\r38=1.08838955\r39= 1.07770853\r40=1.07934157\r41=1.07934495\a1=121.54704801\a2=119.543240 07\a3=121.42500133\a4=120.51482952\a5=122.23165517\a6=113.15448234\a7= 106.21719209\a8=108.80945905\a9=113.21002406\a10=111.37294277\a11=107. 89268867\a12=107.92893508\a13=111.70052572\a14=119.43358428\a15=118.95 141891\a16=121.94395444\a17=116.80711631\a18=118.95408158\a19=106.9386 4501\a20=110.50109393\a21=112.09730673\a22=111.74661163\a23=109.232673 14\a24=112.39360465\a25=112.71862169\a26=108.3954228\a27=113.51763066\ a28=112.58354833\a29=109.45992492\a30=113.20827417\a31=111.73199247\a3 2=109.61757914\a33=111.9979925\a34=112.661119\a35=112.57285929\a36=112 .48772677\a37=109.57907636\a38=108.82316801\a39=109.11656926\a40=109.1 1488449\d1=0.07152886\d2=0.0122128\d3=-0.36517684\d4=179.54010094\d6=3 00.63018932\d7=182.2058412\d8=60.05719263\d10=148.72511376\d11=31.0770 405\d12=270.88202168\d13=180.0905126\d14=180.18892497\d15=179.77375829 \d16=180.14950893\d17=180.29706107\d18=545.40083695\d19=181.94621405\d 20=62.45574844\d21=301.25708808\d22=171.36061384\d23=52.55530356\d24=2 90.27229075\d25=170.32941889\d26=51.7909514\d27=287.98124118\d28=186.1 8689957\d29=66.60621276\d30=304.62159371\d31=173.57971393\d32=54.82199 658\d33=292.78271578\d34=59.68162416\d35=-62.50806829\d36=178.48865959 \d37=-180.29501941\d38=60.15998722\d39=-60.7465596\d5=657.35936437\d9= 435.,s,24,15.\\Version=x86-Linux-G03RevB.04\State=1-A\HF=-1133.6811875 ,-1133.6799008,-1133.6760169,-1133.6699273,-1133.6633121,-1133.6580423 ,-1133.6563145,-1133.6616905,-1133.6679003,-1133.6731774,-1133.6775582 ,-1133.6802394,-1133.6811636,-1133.6801355,-1133.6765496,-1133.6704268 ,-1133.663211,-1133.6574118,-1133.6582988,-1133.6643536,-1133.6711474, -1133.6766197,-1133.6799533,-1133.6811782,-1133.6802441\RMSD=8.960e-09 ,2.979e-09,9.972e-09,5.031e-09,2.995e-09,3.915e-09,6.075e-09,7.503e-09 ,9.791e-09,3.282e-09,7.289e-09,7.932e-09,7.177e-09,2.931e-09,8.225e-09 ,7.880e-09,4.351e-09,8.728e-09,9.706e-09,1.031e-09,5.249e-09,6.845e-09 ,5.777e-09,8.274e-09,6.564e-09\PG=C01 [X(C13H26N1Si2)]\\@ ADVERTISING-- HE WHO HAS SOMETHING TO SELL AND GOES AND WHISPERS IN A WELL, IS NOT SO APT TO GET THE DOLLARS AS HE WHO CLIMBS A TREE AND HOLLERS. -- FROM THE BACK OF A SUGAR PACKET Job cpu time: 1 days 8 hours 13 minutes 24.7 seconds. File lengths (MBytes): RWF= 189 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Fri Feb 3 19:55:24 2006.